OPTIMOL: Molecular and Macromolecular Optimization Package 19-May-98 09:00:08 SGI double-precision version ... Updated 5/6/98 SUPPLEMENTARY PARAMETER FILE: /usr/local/data/mmff94_b/MMFFSUP.PAR MMFF FORCE FIELD being read in ... Parameters are being taken from /.../merck.com/fs/product/IRIX/6.2/macromodel5. 99 ATOM-TYPE DEFINITIONS READ FROM /.../merck.com/fs/product/IRIX/6.2/macromo 95 MMFF ATOM-TYPE PROPERTY RECORDS READ FROM MMFFPROP.PAR 58 MMFF DEFAULT-RULE STRECHING CONSTANTS READ FROM MMFFBNDK.PAR 212 SYMBOLIC-NUMERIC ATOM-TYPE DEFINITIONS READ FROM MMFFSYMB.PAR 102 MMFF HYDROGEN SYMBOLIC TYPE DEFINITIONS READ FROM MMFFHDEF.PAR 45 MMFF AROMATIC SYMBOLIC TYPE DEFINITIONS READ FROM MMFFAROM.PAR 99 VDW PARAMETERS READ FROM MMFFVDW.PAR 493 BOND STRETCHING PARAMETERS READ FROM MMFFBOND.PAR 498 BOND-INCREMENT CHARGES READ FROM MMFFCHG.PAR 98 PARTIAL-BOND-INCREMENT CHARGES READ FROM MMFFPBCI.PAR 2342 ANGLE-BENDING PARAMETERS READ FROM MMFFANG.PAR 282 STRETCH-BEND PARAMETERS READ FROM MMFFSTBN.PAR 30 DEFAULT STRETCH-BEND PARAMETERS READ FROM MMFFDFSB.PAR 117 OUT-OF-PLANE PARAMETERS READ FROM MMFFOOP.PAR 926 TORSION PARAMETERS READ FROM MMFFTOR.PAR Enter the format for the SUBJECT MOLECULE FORMAT: FFD(0), MOL(1), AMF(2), PDB(3) OR UPD(4): # 0 Enter the input file name: # MMFF94.ffd INPUT FILE: MMFF94.ffd Subject Molecule: AMMONIUM GLYCINIUM SULFATE (NEUTRON STUDY) PEPSEQ A=1 GLY 981051405 Structure Name: AGLYSL01 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 ENTER an OPTIMOL COMMAND or "HELP" OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 COO H1 #3 HNR H3 #4 HNR H5 #5 HC H6 #6 HC H7 #7 HOCO N1 #8 NR O5 #9 OC=O O6 #10 O=CO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 3 H1 #3 23 H3 #4 23 H5 #5 5 H6 #6 5 H7 #7 24 N1 #8 8 O5 #9 6 O6 #10 7 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 H1 #3 0.000 H3 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 N1 #8 0.000 O5 #9 0.000 O6 #10 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.331 C2 #2 0.659 H1 #3 0.360 H3 #4 0.360 H5 #5 0.000 H6 #6 0.000 H7 #7 0.500 N1 #8 -0.990 O5 #9 -0.650 O6 #10 -0.570 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 26.87431 Bond Stretching 0.55684 Angle Bending 1.38460 Out-of-Plane Bending 0.00000 Stretch-Bend 0.24423 Bond Torsion Rotatable Bonds -4.71331 Ring Bonds 0.00000 Total Torsion -4.71331 Nonbonded vdW Repulsion 6.39004 vdW Attraction -3.60352 Net vdW 2.78652 Electrostatic 26.61543 RMS gradient = 1.58E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 3 0 1.528 1.492 0.036 0.373 4.190 C1 #1 H5 #5 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #1 H6 #6 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #1 N1 #8 1 8 0 1.471 1.451 0.020 0.146 5.084 C2 #2 O5 #9 3 6 0 1.354 1.355 -0.001 0.001 5.801 C2 #2 O6 #10 3 7 0 1.223 1.222 0.001 0.001 12.950 H1 #3 N1 #8 23 8 0 1.024 1.019 0.005 0.012 6.490 H3 #4 N1 #8 23 8 0 1.024 1.019 0.005 0.012 6.490 H7 #7 O5 #9 24 6 0 0.976 0.981 -0.005 0.012 7.403 TOTAL BOND STRAIN ENERGY = 0.5568 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 H5 3 1 5 0 108.827 108.385 0.442 0.003 0.650 C2 C1 #1 H6 3 1 5 0 108.828 108.385 0.443 0.003 0.650 C2 C1 #1 N1 3 1 8 0 111.374 105.837 5.537 0.773 1.197 H5 C1 #1 H6 5 1 5 0 109.727 108.836 0.891 0.009 0.516 H5 C1 #1 N1 5 1 8 0 109.034 110.297 -1.263 0.023 0.653 H6 C1 #1 N1 5 1 8 0 109.036 110.297 -1.261 0.023 0.653 C1 C2 #2 O5 1 3 6 0 112.959 109.716 3.243 0.235 1.043 C1 C2 #2 O6 1 3 7 0 124.631 124.410 0.221 0.001 0.938 O5 C2 #2 O6 6 3 7 0 122.410 124.425 -2.015 0.104 1.155 C1 N1 #8 H1 1 8 23 0 107.949 109.062 -1.113 0.021 0.763 C1 N1 #8 H3 1 8 23 0 107.948 109.062 -1.114 0.021 0.763 H1 N1 #8 H3 23 8 23 0 103.023 105.998 -2.975 0.118 0.595 C2 O5 #9 H7 3 6 24 0 113.956 111.948 2.008 0.051 0.583 TOTAL ANGLE STRAIN ENERGY = 1.3846 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 H5 3 1 5 0 108.827 0.442 0.036 0.006 0.157 H5 C1 #1 C2 5 1 3 0 108.827 0.442 0.001 0.000 0.115 C2 C1 #1 H6 3 1 5 0 108.828 0.443 0.036 0.006 0.157 H6 C1 #1 C2 5 1 3 0 108.828 0.443 0.001 0.000 0.115 C2 C1 #1 N1 3 1 8 0 111.374 5.537 0.036 0.152 0.300 N1 C1 #1 C2 8 1 3 0 111.374 5.537 0.020 0.085 0.300 H5 C1 #1 H6 5 1 5 0 109.727 0.891 0.001 0.000 0.115 H6 C1 #1 H5 5 1 5 0 109.727 0.891 0.001 0.000 0.115 H5 C1 #1 N1 5 1 8 0 109.034 -1.263 0.001 0.000 0.027 N1 C1 #1 H5 8 1 5 0 109.034 -1.263 0.020 -0.023 0.358 H6 C1 #1 N1 5 1 8 0 109.036 -1.261 0.001 0.000 0.027 N1 C1 #1 H6 8 1 5 0 109.036 -1.261 0.020 -0.023 0.358 C1 C2 #2 O5 1 3 6 0 112.959 3.243 0.036 0.100 0.338 O5 C2 #2 C1 6 3 1 0 112.959 3.243 -0.001 -0.008 0.732 C1 C2 #2 O6 1 3 7 0 124.631 0.221 0.036 0.003 0.154 O6 C2 #2 C1 7 3 1 0 124.631 0.221 0.001 0.001 0.856 O5 C2 #2 O6 6 3 7 0 122.410 -2.015 -0.001 0.003 0.494 O6 C2 #2 O5 7 3 6 0 122.410 -2.015 0.001 -0.003 0.578 C1 N1 #8 H1 1 8 23 0 107.949 -1.113 0.020 -0.018 0.309 H1 N1 #8 C1 23 8 1 0 107.949 -1.113 0.005 -0.002 0.135 C1 N1 #8 H3 1 8 23 0 107.948 -1.114 0.020 -0.018 0.309 H3 N1 #8 C1 23 8 1 0 107.948 -1.114 0.005 -0.002 0.135 H1 N1 #8 H3 23 8 23 0 103.023 -2.975 0.005 -0.007 0.190 H3 N1 #8 H1 23 8 23 0 103.023 -2.975 0.005 -0.007 0.190 C2 O5 #9 H7 3 6 24 0 113.956 2.008 -0.001 -0.002 0.215 H7 O5 #9 C2 24 6 3 0 113.956 2.008 -0.005 -0.002 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2442 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 O5 O6 #10 1 3 6 7 0.000 0.000 0.141 C1 C2 O6 O5 #9 1 3 7 6 0.000 0.000 0.141 O5 C2 O6 C1 #1 6 3 7 1 0.000 0.000 0.141 C1 N1 H1 H3 #4 1 8 23 23 62.844 0.000 0.000 C1 N1 H3 H1 #3 1 8 23 23 -62.843 0.000 0.000 H1 N1 H3 C1 #1 23 8 23 1 60.320 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 O5 #9 H7 1 3 6 24 0 -0.002 -1.711 -1.166 5.078 -0.545 C2 C1 #1 N1 #8 H1 3 1 8 23 0 55.362 -0.196 0.000 -0.300 0.500 C2 C1 #1 N1 #8 H3 3 1 8 23 0 -55.364 -0.196 0.000 -0.300 0.500 H1 N1 #8 C1 #1 H5 23 8 1 5 0 -64.744 -0.463 -0.152 -0.440 0.357 H1 N1 #8 C1 #1 H6 23 8 1 5 0 175.471 0.002 -0.152 -0.440 0.357 H3 N1 #8 C1 #1 H5 23 8 1 5 0 -175.471 0.002 -0.152 -0.440 0.357 H3 N1 #8 C1 #1 H6 23 8 1 5 0 64.744 -0.463 -0.152 -0.440 0.357 H5 C1 #1 C2 #2 O5 5 1 3 6 0 -59.769 -0.466 0.000 -0.624 0.330 H5 C1 #1 C2 #2 O6 5 1 3 7 0 120.229 -0.579 0.659 -1.407 0.308 H6 C1 #1 C2 #2 O5 5 1 3 6 0 59.770 -0.466 0.000 -0.624 0.330 H6 C1 #1 C2 #2 O6 5 1 3 7 0 -120.231 -0.579 0.659 -1.407 0.308 H7 O5 #9 C2 #2 O6 24 6 3 7 0 180.000 0.000 1.662 6.152 -0.058 N1 C1 #1 C2 #2 O5 8 1 3 6 0 -179.998 0.000 0.000 0.400 0.300 N1 C1 #1 C2 #2 O6 8 1 3 7 0 0.000 0.400 0.000 0.400 0.400 TOTAL TORSION STRAIN ENERGY = -4.7133 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 24.689 2.787 6.390 -3.604 26.615 -4.713 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #3 C2 #2 2.625 0.213 0.501 -0.288 22.084 3.299 0.033 H3 #4 C2 #2 2.625 0.213 0.501 -0.288 22.084 3.299 0.033 H5 #5 H1 #3 2.399 0.023 0.136 -0.114 0.000 2.792 0.021 H5 #5 H3 #4 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021 H6 #6 H1 #3 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021 H6 #6 H3 #4 2.399 0.023 0.136 -0.113 0.000 2.792 0.021 H7 #7 C1 #1 2.402 0.685 1.177 -0.492 16.809 3.276 0.033 H7 #7 H5 #5 2.430 0.013 0.117 -0.104 0.000 2.792 0.021 H7 #7 H6 #6 2.430 0.013 0.117 -0.104 0.000 2.792 0.021 O5 #9 H5 #5 2.671 0.196 0.488 -0.293 0.000 3.325 0.035 O5 #9 H6 #6 2.671 0.196 0.488 -0.293 0.000 3.325 0.035 O5 #9 N1 #8 3.684 -0.065 0.112 -0.176 42.926 3.827 0.069 O6 #10 H5 #5 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036 O6 #10 H6 #6 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036 O6 #10 N1 #8 2.784 1.431 2.445 -1.014 49.597 3.805 0.067 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # obey Enter the name of the file to be OBEYed: # ANAL.OBY OBEY FILE: ANAL.OBY OPTIMOL> # read next ******************************************************************************** New Subject Molecule: AMMONIUM HYDROGEN D-TARTRATE (REDETERMINATION OF VAN BOMMEL 981051405 New Structure Name/Conformational Index: AMHTAR01 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=O O2 #2 O=CO O3 #3 OR O4 #4 OR O5 #5 O2CM O6 #6 O2CM C1 #7 COO C2 #8 CR C3 #9 CR C4 #10 CO2M H1 #11 HC H2 #12 HC H3 #13 HOR H4 #14 HOR H5 #15 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 7 O3 #3 6 O4 #4 6 O5 #5 32 O6 #6 32 C1 #7 3 C2 #8 1 C3 #9 1 C4 #10 41 H1 #11 5 H2 #12 5 H3 #13 21 H4 #14 21 H5 #15 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 -0.500 O6 #6 -0.500 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.650 O2 #2 -0.570 O3 #3 -0.680 O4 #4 -0.680 O5 #5 -0.900 O6 #6 -0.900 C1 #7 0.659 C2 #8 0.341 C3 #9 0.174 C4 #10 0.906 H1 #11 0.000 H2 #12 0.000 H3 #13 0.400 H4 #14 0.400 H5 #15 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 66.18012 Bond Stretching 1.56436 Angle Bending 6.83462 Out-of-Plane Bending 0.22449 Stretch-Bend 0.52836 Bond Torsion Rotatable Bonds 1.71146 Ring Bonds 0.00000 Total Torsion 1.71146 Nonbonded vdW Repulsion 22.39411 vdW Attraction -12.61472 Net vdW 9.77939 Electrostatic 45.53744 RMS gradient = 3.01E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #7 6 3 0 1.356 1.355 0.001 0.000 5.801 O1 #1 H5 #15 6 24 0 0.978 0.981 -0.003 0.005 7.403 O2 #2 C1 #7 7 3 0 1.223 1.222 0.001 0.002 12.950 O3 #3 C2 #8 6 1 0 1.433 1.418 0.015 0.077 5.047 O3 #3 H3 #13 6 21 0 0.984 0.972 0.012 0.073 7.794 O4 #4 C3 #9 6 1 0 1.451 1.418 0.033 0.373 5.047 O4 #4 H4 #14 6 21 0 0.987 0.972 0.015 0.117 7.794 O5 #5 C4 #10 32 41 0 1.262 1.261 0.001 0.001 9.756 O6 #6 C4 #10 32 41 0 1.269 1.261 0.008 0.043 9.756 C1 #7 C2 #8 3 1 0 1.527 1.492 0.035 0.348 4.190 C2 #8 C3 #9 1 1 0 1.529 1.508 0.021 0.131 4.258 C2 #8 H1 #11 1 5 0 1.098 1.093 0.005 0.007 4.766 C3 #9 C4 #10 1 41 0 1.549 1.510 0.039 0.385 3.830 C3 #9 H2 #12 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.5644 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 H5 3 6 24 0 101.753 111.948 -10.195 1.423 0.583 C2 O3 #3 H3 1 6 21 0 103.389 106.503 -3.114 0.172 0.793 C3 O4 #4 H4 1 6 21 0 102.116 106.503 -4.387 0.345 0.793 O1 C1 #7 O2 6 3 7 0 118.212 124.425 -6.213 1.020 1.155 O1 C1 #7 C2 6 3 1 0 113.156 109.716 3.440 0.264 1.043 O2 C1 #7 C2 7 3 1 0 128.501 124.410 4.091 0.334 0.938 O3 C2 #8 C1 6 1 3 0 111.830 104.112 7.718 0.652 0.528 O3 C2 #8 C3 6 1 1 0 112.063 108.133 3.930 0.327 0.992 O3 C2 #8 H1 6 1 5 0 106.123 108.577 -2.454 0.105 0.781 C1 C2 #8 C3 3 1 1 0 110.349 107.517 2.832 0.134 0.777 C1 C2 #8 H1 3 1 5 0 105.559 108.385 -2.826 0.116 0.650 C3 C2 #8 H1 1 1 5 0 110.641 110.549 0.092 0.000 0.636 O4 C3 #9 C2 6 1 1 0 112.678 108.133 4.545 0.435 0.992 O4 C3 #9 C4 6 1 41 0 108.504 106.467 2.037 0.120 1.333 O4 C3 #9 H2 6 1 5 0 106.428 108.577 -2.149 0.080 0.781 C2 C3 #9 C4 1 1 41 0 111.158 98.422 12.736 1.069 0.330 C2 C3 #9 H2 1 1 5 0 110.661 110.549 0.112 0.000 0.636 C4 C3 #9 H2 41 1 5 0 107.147 108.904 -1.757 0.036 0.525 O5 C4 #10 O6 32 41 32 0 129.868 130.600 -0.732 0.014 1.181 O5 C4 #10 C3 32 41 1 0 116.884 114.689 2.195 0.126 1.209 O6 C4 #10 C3 32 41 1 0 113.159 114.689 -1.530 0.063 1.209 TOTAL ANGLE STRAIN ENERGY = 6.8346 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 H5 3 6 24 0 101.753 -10.195 0.001 -0.006 0.215 H5 O1 #1 C1 24 6 3 0 101.753 -10.195 -0.003 0.005 0.064 C2 O3 #3 H3 1 6 21 0 103.389 -3.114 0.015 -0.030 0.256 H3 O3 #3 C2 21 6 1 0 103.389 -3.114 0.012 -0.013 0.143 C3 O4 #4 H4 1 6 21 0 102.116 -4.387 0.033 -0.093 0.256 H4 O4 #4 C3 21 6 1 0 102.116 -4.387 0.015 -0.023 0.143 O1 C1 #7 O2 6 3 7 0 118.212 -6.213 0.001 -0.008 0.494 O2 C1 #7 O1 7 3 6 0 118.212 -6.213 0.001 -0.012 0.578 O1 C1 #7 C2 6 3 1 0 113.156 3.440 0.001 0.006 0.732 C2 C1 #7 O1 1 3 6 0 113.156 3.440 0.035 0.103 0.338 O2 C1 #7 C2 7 3 1 0 128.501 4.091 0.001 0.011 0.856 C2 C1 #7 O2 1 3 7 0 128.501 4.091 0.035 0.056 0.154 O3 C2 #8 C1 6 1 3 0 111.830 7.718 0.015 0.131 0.456 C1 C2 #8 O3 3 1 6 0 111.830 7.718 0.035 -0.025 -0.036 O3 C2 #8 C3 6 1 1 0 112.063 3.930 0.015 0.061 0.417 C3 C2 #8 O3 1 1 6 0 112.063 3.930 0.021 0.036 0.173 O3 C2 #8 H1 6 1 5 0 106.123 -2.454 0.015 -0.040 0.436 H1 C2 #8 O3 5 1 6 0 106.123 -2.454 0.005 0.000 0.013 C1 C2 #8 C3 3 1 1 0 110.349 2.832 0.035 0.023 0.092 C3 C2 #8 C1 1 1 3 0 110.349 2.832 0.021 0.032 0.211 C1 C2 #8 H1 3 1 5 0 105.559 -2.826 0.035 -0.039 0.157 H1 C2 #8 C1 5 1 3 0 105.559 -2.826 0.005 -0.004 0.115 C3 C2 #8 H1 1 1 5 0 110.641 0.092 0.021 0.001 0.227 H1 C2 #8 C3 5 1 1 0 110.641 0.092 0.005 0.000 0.070 O4 C3 #9 C2 6 1 1 0 112.678 4.545 0.033 0.158 0.417 C2 C3 #9 O4 1 1 6 0 112.678 4.545 0.021 0.042 0.173 O4 C3 #9 C4 6 1 41 0 108.504 2.037 0.033 0.051 0.300 C4 C3 #9 O4 41 1 6 0 108.504 2.037 0.039 0.060 0.300 O4 C3 #9 H2 6 1 5 0 106.428 -2.149 0.033 -0.078 0.436 H2 C3 #9 O4 5 1 6 0 106.428 -2.149 0.003 0.000 0.013 C2 C3 #9 C4 1 1 41 0 111.158 12.736 0.021 0.082 0.122 C4 C3 #9 C2 41 1 1 0 111.158 12.736 0.039 0.063 0.051 C2 C3 #9 H2 1 1 5 0 110.661 0.112 0.021 0.001 0.227 H2 C3 #9 C2 5 1 1 0 110.661 0.112 0.003 0.000 0.070 C4 C3 #9 H2 41 1 5 0 107.147 -1.757 0.039 -0.020 0.118 H2 C3 #9 C4 5 1 41 0 107.147 -1.757 0.003 -0.001 0.093 O5 C4 #10 O6 32 41 32 0 129.868 -0.732 0.001 -0.001 0.652 O6 C4 #10 O5 32 41 32 0 129.868 -0.732 0.008 -0.009 0.652 O5 C4 #10 C3 32 41 1 0 116.884 2.195 0.001 0.005 0.943 C3 C4 #10 O5 1 41 32 0 116.884 2.195 0.039 0.108 0.503 O6 C4 #10 C3 32 41 1 0 113.159 -1.530 0.008 -0.029 0.943 C3 C4 #10 O6 1 41 32 0 113.159 -1.530 0.039 -0.075 0.503 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5284 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 C2 #8 6 3 7 1 -3.509 0.038 0.141 O1 C1 C2 O2 #2 6 3 1 7 3.362 0.035 0.141 O2 C1 C2 O1 #1 7 3 1 6 -3.951 0.048 0.141 O5 C4 O6 C3 #9 32 41 32 1 3.295 0.042 0.178 O5 C4 C3 O6 #6 32 41 1 32 -2.835 0.031 0.178 O6 C4 C3 O5 #5 32 41 1 32 2.750 0.030 0.178 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2245 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #7 C2 #8 O3 6 3 1 6 0 -176.089 0.007 0.447 0.652 0.318 O1 C1 #7 C2 #8 C3 6 3 1 1 0 58.451 -0.331 -0.117 -0.333 0.202 O1 C1 #7 C2 #8 H1 6 3 1 5 0 -61.123 -0.478 0.000 -0.624 0.330 O2 C1 #7 O1 #1 H5 7 3 6 24 0 5.586 1.660 1.662 6.152 -0.058 O2 C1 #7 C2 #8 O3 7 3 1 6 0 -0.387 -0.534 -0.395 0.730 -0.139 O2 C1 #7 C2 #8 C3 7 3 1 1 0 -125.847 0.580 0.825 0.139 0.325 O2 C1 #7 C2 #8 H1 7 3 1 5 0 114.579 -0.669 0.659 -1.407 0.308 O3 C2 #8 C3 #9 O4 6 1 1 6 0 -63.269 1.417 0.408 1.397 0.961 O3 C2 #8 C3 #9 C4 6 1 1 41 0 58.774 0.000 0.000 0.000 0.300 O3 C2 #8 C3 #9 H2 6 1 1 5 0 177.709 0.002 -0.654 1.072 0.279 O4 C3 #9 C2 #8 C1 6 1 1 3 0 62.059 -0.521 -0.679 -0.029 0.000 O4 C3 #9 C2 #8 H1 6 1 1 5 0 178.509 0.001 -0.654 1.072 0.279 O4 C3 #9 C4 #10 O5 6 1 41 32 0 137.174 0.277 0.000 0.600 0.000 O4 C3 #9 C4 #10 O6 6 1 41 32 0 -39.742 0.245 0.000 0.600 0.000 O5 C4 #10 C3 #9 C2 32 41 1 1 0 12.737 0.061 0.000 1.263 0.000 O5 C4 #10 C3 #9 H2 32 41 1 5 0 -108.284 -0.096 0.000 0.000 -0.106 O6 C4 #10 C3 #9 C2 32 41 1 1 0 -164.179 0.094 0.000 1.263 0.000 O6 C4 #10 C3 #9 H2 32 41 1 5 0 74.799 -0.015 0.000 0.000 -0.106 C1 C2 #8 O3 #3 H3 3 1 6 21 0 176.354 -0.006 -1.652 -1.660 0.283 C1 C2 #8 C3 #9 C4 3 1 1 41 0 -175.898 0.003 0.000 0.000 0.300 C1 C2 #8 C3 #9 H2 3 1 1 5 0 -56.963 -0.157 -0.256 0.058 0.000 C2 C1 #7 O1 #1 H5 1 3 6 24 0 -178.230 0.003 -1.166 5.078 -0.545 C2 C3 #9 O4 #4 H4 1 1 6 21 0 146.728 0.220 0.000 0.270 0.237 C3 C2 #8 O3 #3 H3 1 1 6 21 0 -59.137 0.199 0.000 0.270 0.237 C4 C3 #9 O4 #4 H4 41 1 6 21 0 23.198 0.135 0.000 0.000 0.200 C4 C3 #9 C2 #8 H1 41 1 1 5 0 -59.448 0.000 0.000 0.000 -0.141 H1 C2 #8 O3 #3 H3 5 1 6 21 0 61.735 0.226 0.596 -0.276 0.346 H1 C2 #8 C3 #9 H2 5 1 1 5 0 59.487 -0.815 0.284 -1.386 0.314 H2 C3 #9 O4 #4 H4 5 1 6 21 0 -91.813 0.202 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 1.7115 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 57.028 9.779 22.394 -12.615 45.537 1.711 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 3.655 -0.074 0.054 -0.128 29.714 3.558 0.076 O3 #3 O2 #2 2.846 0.387 0.999 -0.612 33.333 3.526 0.076 O4 #4 O1 #1 3.493 -0.076 0.097 -0.172 41.433 3.558 0.076 O4 #4 O2 #2 3.681 -0.071 0.044 -0.115 34.502 3.526 0.076 O4 #4 O3 #3 2.976 0.184 0.672 -0.487 38.058 3.558 0.076 O5 #5 O3 #3 2.832 0.570 1.278 -0.708 70.507 3.590 0.076 O5 #5 O4 #4 3.477 -0.073 0.114 -0.188 43.216 3.590 0.076 O6 #6 O3 #3 4.023 -0.055 0.017 -0.072 49.901 3.590 0.076 O6 #6 O4 #4 2.660 1.383 2.441 -1.059 56.235 3.590 0.076 C1 #7 O4 #4 2.985 0.538 1.180 -0.642 -36.776 3.799 0.067 C1 #7 O5 #5 4.209 -0.053 0.020 -0.073 -46.246 3.823 0.068 C2 #8 O5 #5 2.703 2.015 3.252 -1.237 -27.765 3.795 0.069 C2 #8 O6 #6 3.654 -0.065 0.111 -0.177 -20.633 3.795 0.069 C3 #9 O1 #1 2.908 0.719 1.450 -0.731 -9.521 3.771 0.068 C3 #9 O2 #2 3.540 -0.057 0.136 -0.193 -6.880 3.747 0.067 C4 #10 O1 #1 4.323 -0.045 0.012 -0.057 -44.723 3.799 0.067 C4 #10 O3 #3 2.959 0.613 1.291 -0.678 -50.985 3.799 0.067 C4 #10 C1 #7 3.889 -0.067 0.092 -0.159 37.752 3.984 0.068 H1 #11 O1 #1 2.635 0.245 0.564 -0.319 0.000 3.325 0.035 H1 #11 O2 #2 3.090 -0.030 0.077 -0.107 0.000 3.280 0.036 H1 #11 O4 #4 3.424 -0.034 0.024 -0.058 0.000 3.325 0.035 H1 #11 O5 #5 2.564 0.437 0.840 -0.403 0.000 3.368 0.034 H1 #11 C4 #10 2.785 0.317 0.624 -0.307 0.000 3.633 0.027 H2 #12 O1 #1 2.585 0.332 0.693 -0.361 0.000 3.325 0.035 H2 #12 O3 #3 3.400 -0.035 0.026 -0.061 0.000 3.325 0.035 H2 #12 O5 #5 3.012 -0.004 0.138 -0.143 0.000 3.368 0.034 H2 #12 O6 #6 2.727 0.164 0.436 -0.271 0.000 3.368 0.034 H2 #12 C1 #7 2.736 0.404 0.748 -0.344 0.000 3.633 0.027 H2 #12 H1 #11 2.518 0.036 0.163 -0.126 0.000 2.970 0.022 H3 #13 O5 #5 2.087 0.045 0.164 -0.119 -55.947 2.494 0.019 H3 #13 C1 #7 3.256 -0.033 0.039 -0.071 19.861 3.299 0.033 H3 #13 C3 #9 2.555 0.297 0.628 -0.331 6.655 3.276 0.033 H3 #13 C4 #10 2.493 0.461 0.863 -0.402 47.324 3.299 0.033 H3 #13 H1 #11 2.221 0.138 0.324 -0.186 0.000 2.792 0.021 H4 #14 O6 #6 2.013 0.094 0.244 -0.150 -57.936 2.494 0.019 H4 #14 C2 #8 3.201 -0.033 0.044 -0.077 10.448 3.276 0.033 H4 #14 C4 #10 2.259 1.458 2.211 -0.753 39.083 3.299 0.033 H4 #14 H2 #12 2.444 0.009 0.109 -0.101 0.000 2.792 0.021 H5 #15 O2 #2 2.139 0.008 0.098 -0.090 -32.423 2.443 0.019 H5 #15 C2 #8 3.198 -0.032 0.045 -0.077 13.076 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,4-DIAMINO-6,7-DIMETHYLPTERIDINE HYDROCHLORIDE MONOHYDRATE 981051405 New Structure Name/Conformational Index: AMPTRB10 RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 7 5 EXOCYCLIC MULT BOND 14 1 SUBRING 2 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPD+ C2 #2 CB N2 #3 NC=N N3 #4 NPYD C4 #5 CB N4 #6 NC=C C41 #7 CB N5 #8 NPYD C6 #9 CB C61 #10 CR C7 #11 CB C71 #12 CR N8 #13 NPYD C81 #14 CB H1 #15 HPD+ H21 #16 HNCN H22 #17 HNCN H41 #18 HNCC H42 #19 HNCC H61 #20 HC H62 #21 HC H63 #22 HC H71 #23 HC H72 #24 HC H73 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 58 C2 #2 37 N2 #3 40 N3 #4 38 C4 #5 37 N4 #6 40 C41 #7 37 N5 #8 38 C6 #9 37 C61 #10 1 C7 #11 37 C71 #12 1 N8 #13 38 C81 #14 37 H1 #15 36 H21 #16 28 H22 #17 28 H41 #18 28 H42 #19 28 H61 #20 5 H62 #21 5 H63 #22 5 H71 #23 5 H72 #24 5 H73 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 C2 #2 0.000 N2 #3 0.000 N3 #4 0.000 C4 #5 0.000 N4 #6 0.000 C41 #7 0.000 N5 #8 0.000 C6 #9 0.000 C61 #10 0.000 C7 #11 0.000 C71 #12 0.000 N8 #13 0.000 C81 #14 0.000 H1 #15 0.000 H21 #16 0.000 H22 #17 0.000 H41 #18 0.000 H42 #19 0.000 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.179 C2 #2 0.771 N2 #3 -0.900 N3 #4 -0.620 C4 #5 0.410 N4 #6 -0.900 C41 #7 0.310 N5 #8 -0.620 C6 #9 0.167 C61 #10 0.143 C7 #11 0.167 C71 #12 0.143 N8 #13 -0.620 C81 #14 0.671 H1 #15 0.457 H21 #16 0.400 H22 #17 0.400 H41 #18 0.400 H42 #19 0.400 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -18.73260 Bond Stretching 2.42543 Angle Bending 9.35264 Out-of-Plane Bending 0.96171 Stretch-Bend 0.97886 Bond Torsion Rotatable Bonds 7.52343 Ring Bonds 0.22414 Total Torsion 7.74757 Nonbonded vdW Repulsion 49.73464 vdW Attraction -23.37950 Net vdW 26.35514 Electrostatic -66.55396 RMS gradient = 4.00E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 58 37 0 1.321 1.326 -0.005 0.015 7.432 N1 #1 C81 #14 58 37 0 1.335 1.326 0.009 0.043 7.432 N1 #1 H1 #15 58 36 0 1.010 1.019 -0.009 0.043 6.610 C2 #2 N2 #3 37 40 0 1.376 1.398 -0.022 0.224 6.168 C2 #2 N3 #4 37 38 0 1.334 1.333 0.001 0.000 5.737 N2 #3 H21 #16 40 28 0 1.012 1.018 -0.006 0.017 6.576 N2 #3 H22 #17 40 28 0 1.021 1.018 0.003 0.003 6.576 N3 #4 C4 #5 38 37 0 1.347 1.333 0.014 0.075 5.737 C4 #5 N4 #6 37 40 0 1.393 1.398 -0.005 0.011 6.168 C4 #5 C41 #7 37 37 0 1.401 1.374 0.027 0.271 5.573 N4 #6 H41 #18 40 28 0 1.015 1.018 -0.003 0.004 6.576 N4 #6 H42 #19 40 28 0 1.018 1.018 0.000 0.000 6.576 C41 #7 N5 #8 37 38 0 1.359 1.333 0.026 0.262 5.737 C41 #7 C81 #14 37 37 0 1.402 1.374 0.028 0.305 5.573 N5 #8 C6 #9 38 37 0 1.358 1.333 0.025 0.248 5.737 C6 #9 C61 #10 37 1 0 1.500 1.486 0.014 0.068 4.957 C6 #9 C7 #11 37 37 0 1.394 1.374 0.020 0.158 5.573 C61 #10 H61 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C61 #10 H62 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C61 #10 H63 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #11 C71 #12 37 1 0 1.501 1.486 0.015 0.077 4.957 C7 #11 N8 #13 37 38 0 1.363 1.333 0.030 0.343 5.737 C71 #12 H71 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C71 #12 H72 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C71 #12 H73 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 N8 #13 C81 #14 38 37 0 1.358 1.333 0.025 0.253 5.737 TOTAL BOND STRAIN ENERGY = 2.4254 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C81 37 58 37 0 122.119 122.710 -0.591 0.008 0.996 C2 N1 #1 H1 37 58 36 0 120.600 118.713 1.887 0.050 0.650 C81 N1 #1 H1 37 58 36 0 117.239 118.713 -1.474 0.031 0.650 N1 C2 #2 N2 58 37 40 0 118.972 119.417 -0.445 0.005 1.103 N1 C2 #2 N3 58 37 38 0 122.960 128.362 -5.402 0.650 0.979 N2 C2 #2 N3 40 37 38 0 118.056 123.755 -5.699 0.758 1.024 C2 N2 #3 H21 37 40 28 0 119.132 110.288 8.844 1.065 0.662 C2 N2 #3 H22 37 40 28 0 110.324 110.288 0.036 0.000 0.662 H21 N2 #3 H22 28 40 28 0 112.989 109.160 3.829 0.175 0.560 C2 N3 #4 C4 37 38 37 0 116.507 115.406 1.101 0.029 1.085 N3 C4 #5 N4 38 37 40 0 115.499 123.755 -8.256 1.618 1.024 N3 C4 #5 C41 38 37 37 0 123.859 126.139 -2.280 0.069 0.596 N4 C4 #5 C41 40 37 37 0 120.458 121.633 -1.175 0.032 1.045 C4 N4 #6 H41 37 40 28 0 113.130 110.288 2.842 0.115 0.662 C4 N4 #6 H42 37 40 28 0 114.298 110.288 4.010 0.227 0.662 H41 N4 #6 H42 28 40 28 0 114.315 109.160 5.155 0.315 0.560 C4 C41 #7 N5 37 37 38 0 123.834 126.139 -2.305 0.071 0.596 C4 C41 #7 C81 37 37 37 0 115.387 119.977 -4.590 0.319 0.669 N5 C41 #7 C81 38 37 37 0 120.774 126.139 -5.365 0.390 0.596 C41 N5 #8 C6 37 38 37 0 118.187 115.406 2.781 0.180 1.085 N5 C6 #9 C61 38 37 1 0 116.706 118.432 -1.726 0.066 0.992 N5 C6 #9 C7 38 37 37 0 120.895 126.139 -5.244 0.372 0.596 C61 C6 #9 C7 1 37 37 0 122.399 120.419 1.980 0.068 0.803 C6 C61 #10 H61 37 1 5 0 110.436 109.491 0.945 0.012 0.627 C6 C61 #10 H62 37 1 5 0 110.697 109.491 1.206 0.020 0.627 C6 C61 #10 H63 37 1 5 0 110.437 109.491 0.946 0.012 0.627 H61 C61 #10 H62 5 1 5 0 107.858 108.836 -0.978 0.011 0.516 H61 C61 #10 H63 5 1 5 0 109.479 108.836 0.643 0.005 0.516 H62 C61 #10 H63 5 1 5 0 107.856 108.836 -0.980 0.011 0.516 C6 C7 #11 C71 37 37 1 0 121.921 120.419 1.502 0.039 0.803 C6 C7 #11 N8 37 37 38 0 121.355 126.139 -4.784 0.309 0.596 C71 C7 #11 N8 1 37 38 0 116.724 118.432 -1.708 0.064 0.992 C7 C71 #12 H71 37 1 5 0 110.654 109.491 1.163 0.018 0.627 C7 C71 #12 H72 37 1 5 0 110.440 109.491 0.949 0.012 0.627 C7 C71 #12 H73 37 1 5 0 110.440 109.491 0.949 0.012 0.627 H71 C71 #12 H72 5 1 5 0 107.858 108.836 -0.978 0.011 0.516 H71 C71 #12 H73 5 1 5 0 107.863 108.836 -0.973 0.011 0.516 H72 C71 #12 H73 5 1 5 0 109.511 108.836 0.675 0.005 0.516 C7 N8 #13 C81 37 38 37 0 117.618 115.406 2.212 0.115 1.085 N1 C81 #14 C41 58 37 37 0 119.165 120.052 -0.887 0.018 1.014 N1 C81 #14 N8 58 37 38 0 119.667 128.362 -8.695 1.721 0.979 C41 C81 #14 N8 37 37 38 0 121.168 126.139 -4.971 0.334 0.596 TOTAL ANGLE STRAIN ENERGY = 9.3526 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C81 37 58 37 0 122.119 -0.591 -0.005 0.002 0.300 C81 N1 #1 C2 37 58 37 0 122.119 -0.591 0.009 -0.004 0.300 C2 N1 #1 H1 37 58 36 0 120.600 1.887 -0.005 -0.008 0.300 H1 N1 #1 C2 36 58 37 0 120.600 1.887 -0.009 -0.004 0.100 C81 N1 #1 H1 37 58 36 0 117.239 -1.474 0.009 -0.010 0.300 H1 N1 #1 C81 36 58 37 0 117.239 -1.474 -0.009 0.003 0.100 N1 C2 #2 N2 58 37 40 0 118.972 -0.445 -0.005 0.002 0.300 N2 C2 #2 N1 40 37 58 0 118.972 -0.445 -0.022 0.007 0.300 N1 C2 #2 N3 58 37 38 0 122.960 -5.402 -0.005 0.022 0.300 N3 C2 #2 N1 38 37 58 0 122.960 -5.402 0.001 -0.004 0.300 N2 C2 #2 N3 40 37 38 0 118.056 -5.699 -0.022 0.094 0.300 N3 C2 #2 N2 38 37 40 0 118.056 -5.699 0.001 -0.005 0.300 C2 N2 #3 H21 37 40 28 0 119.132 8.844 -0.022 -0.206 0.423 H21 N2 #3 C2 28 40 37 0 119.132 8.844 -0.006 -0.025 0.186 C2 N2 #3 H22 37 40 28 0 110.324 0.036 -0.022 -0.001 0.423 H22 N2 #3 C2 28 40 37 0 110.324 0.036 0.003 0.000 0.186 H21 N2 #3 H22 28 40 28 0 112.989 3.829 -0.006 -0.005 0.094 H22 N2 #3 H21 28 40 28 0 112.989 3.829 0.003 0.002 0.094 C2 N3 #4 C4 37 38 37 0 116.507 1.101 0.001 -0.001 -0.342 C4 N3 #4 C2 37 38 37 0 116.507 1.101 0.014 -0.013 -0.342 N3 C4 #5 N4 38 37 40 0 115.499 -8.256 0.014 -0.085 0.300 N4 C4 #5 N3 40 37 38 0 115.499 -8.256 -0.005 0.031 0.300 N3 C4 #5 C41 38 37 37 0 123.859 -2.280 0.014 0.037 -0.466 C41 C4 #5 N3 37 37 38 0 123.859 -2.280 0.027 0.065 -0.424 N4 C4 #5 C41 40 37 37 0 120.458 -1.175 -0.005 0.013 0.901 C41 C4 #5 N4 37 37 40 0 120.458 -1.175 0.027 -0.034 0.429 C4 N4 #6 H41 37 40 28 0 113.130 2.842 -0.005 -0.015 0.423 H41 N4 #6 C4 28 40 37 0 113.130 2.842 -0.003 -0.004 0.186 C4 N4 #6 H42 37 40 28 0 114.298 4.010 -0.005 -0.021 0.423 H42 N4 #6 C4 28 40 37 0 114.298 4.010 0.000 -0.001 0.186 H41 N4 #6 H42 28 40 28 0 114.315 5.155 -0.003 -0.003 0.094 H42 N4 #6 H41 28 40 28 0 114.315 5.155 0.000 0.000 0.094 C4 C41 #7 N5 37 37 38 0 123.834 -2.305 0.027 0.066 -0.424 N5 C41 #7 C4 38 37 37 0 123.834 -2.305 0.026 0.070 -0.466 C4 C41 #7 C81 37 37 37 0 115.387 -4.590 0.027 0.126 -0.411 C81 C41 #7 C4 37 37 37 0 115.387 -4.590 0.028 0.134 -0.411 N5 C41 #7 C81 38 37 37 0 120.774 -5.365 0.026 0.162 -0.466 C81 C41 #7 N5 37 37 38 0 120.774 -5.365 0.028 0.162 -0.424 C41 N5 #8 C6 37 38 37 0 118.187 2.781 0.026 -0.062 -0.342 C6 N5 #8 C41 37 38 37 0 118.187 2.781 0.025 -0.060 -0.342 N5 C6 #9 C61 38 37 1 0 116.706 -1.726 0.025 -0.033 0.300 C61 C6 #9 N5 1 37 38 0 116.706 -1.726 0.014 -0.018 0.300 N5 C6 #9 C7 38 37 37 0 120.895 -5.244 0.025 0.154 -0.466 C7 C6 #9 N5 37 37 38 0 120.895 -5.244 0.020 0.113 -0.424 C61 C6 #9 C7 1 37 37 0 122.399 1.980 0.014 0.034 0.485 C7 C6 #9 C61 37 37 1 0 122.399 1.980 0.020 0.031 0.311 C6 C61 #10 H61 37 1 5 0 110.436 0.945 0.014 0.010 0.287 H61 C61 #10 C6 5 1 37 0 110.436 0.945 0.001 0.000 0.074 C6 C61 #10 H62 37 1 5 0 110.697 1.206 0.014 0.012 0.287 H62 C61 #10 C6 5 1 37 0 110.697 1.206 0.002 0.000 0.074 C6 C61 #10 H63 37 1 5 0 110.437 0.946 0.014 0.010 0.287 H63 C61 #10 C6 5 1 37 0 110.437 0.946 0.001 0.000 0.074 H61 C61 #10 H62 5 1 5 0 107.858 -0.978 0.001 0.000 0.115 H62 C61 #10 H61 5 1 5 0 107.858 -0.978 0.002 -0.001 0.115 H61 C61 #10 H63 5 1 5 0 109.479 0.643 0.001 0.000 0.115 H63 C61 #10 H61 5 1 5 0 109.479 0.643 0.001 0.000 0.115 H62 C61 #10 H63 5 1 5 0 107.856 -0.980 0.002 -0.001 0.115 H63 C61 #10 H62 5 1 5 0 107.856 -0.980 0.001 0.000 0.115 C6 C7 #11 C71 37 37 1 0 121.921 1.502 0.020 0.024 0.311 C71 C7 #11 C6 1 37 37 0 121.921 1.502 0.015 0.027 0.485 C6 C7 #11 N8 37 37 38 0 121.355 -4.784 0.020 0.103 -0.424 N8 C7 #11 C6 38 37 37 0 121.355 -4.784 0.030 0.166 -0.466 C71 C7 #11 N8 1 37 38 0 116.724 -1.708 0.015 -0.019 0.300 N8 C7 #11 C71 38 37 1 0 116.724 -1.708 0.030 -0.038 0.300 C7 C71 #12 H71 37 1 5 0 110.654 1.163 0.015 0.012 0.287 H71 C71 #12 C7 5 1 37 0 110.654 1.163 0.002 0.000 0.074 C7 C71 #12 H72 37 1 5 0 110.440 0.949 0.015 0.010 0.287 H72 C71 #12 C7 5 1 37 0 110.440 0.949 0.001 0.000 0.074 C7 C71 #12 H73 37 1 5 0 110.440 0.949 0.015 0.010 0.287 H73 C71 #12 C7 5 1 37 0 110.440 0.949 0.001 0.000 0.074 H71 C71 #12 H72 5 1 5 0 107.858 -0.978 0.002 -0.001 0.115 H72 C71 #12 H71 5 1 5 0 107.858 -0.978 0.001 0.000 0.115 H71 C71 #12 H73 5 1 5 0 107.863 -0.973 0.002 -0.001 0.115 H73 C71 #12 H71 5 1 5 0 107.863 -0.973 0.001 0.000 0.115 H72 C71 #12 H73 5 1 5 0 109.511 0.675 0.001 0.000 0.115 H73 C71 #12 H72 5 1 5 0 109.511 0.675 0.001 0.000 0.115 C7 N8 #13 C81 37 38 37 0 117.618 2.212 0.030 -0.056 -0.342 C81 N8 #13 C7 37 38 37 0 117.618 2.212 0.025 -0.048 -0.342 N1 C81 #14 C41 58 37 37 0 119.165 -0.887 0.009 -0.006 0.300 C41 C81 #14 N1 37 37 58 0 119.165 -0.887 0.028 -0.019 0.300 N1 C81 #14 N8 58 37 38 0 119.667 -8.695 0.009 -0.059 0.300 N8 C81 #14 N1 38 37 58 0 119.667 -8.695 0.025 -0.166 0.300 C41 C81 #14 N8 37 37 38 0 121.168 -4.971 0.028 0.150 -0.424 N8 C81 #14 C41 38 37 37 0 121.168 -4.971 0.025 0.148 -0.466 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9789 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C81 H1 #15 37 58 37 36 -2.101 0.002 0.025 C2 N1 H1 C81 #14 37 58 36 37 2.067 0.002 0.025 C81 N1 H1 C2 #2 37 58 36 37 -2.001 0.002 0.025 N1 C2 N2 N3 #4 58 37 40 38 -1.085 0.001 0.035 N1 C2 N3 N2 #3 58 37 38 40 1.131 0.001 0.035 N2 C2 N3 N1 #1 40 37 38 58 -1.076 0.001 0.035 C2 N2 H21 H22 #17 37 40 28 28 43.215 0.164 0.004 C2 N2 H22 H21 #16 37 40 28 28 -39.630 0.138 0.004 H21 N2 H22 C2 #2 28 40 28 37 40.521 0.144 0.004 N3 C4 N4 C41 #7 38 37 40 37 4.081 0.013 0.035 N3 C4 C41 N4 #6 38 37 37 40 -4.436 0.015 0.035 N4 C4 C41 N3 #4 40 37 37 38 4.274 0.014 0.035 C4 N4 H41 H42 #19 37 40 28 28 -41.664 0.152 0.004 C4 N4 H42 H41 #18 37 40 28 28 42.124 0.156 0.004 H41 N4 H42 C4 #5 28 40 28 37 -42.131 0.156 0.004 C4 C41 N5 C81 #14 37 37 38 37 -0.728 0.000 0.035 C4 C41 C81 N5 #8 37 37 37 38 0.670 0.000 0.035 N5 C41 C81 C4 #5 38 37 37 37 -0.704 0.000 0.035 N5 C6 C61 C7 #11 38 37 1 37 0.000 0.000 0.035 N5 C6 C7 C61 #10 38 37 37 1 0.000 0.000 0.035 C61 C6 C7 N5 #8 1 37 37 38 0.000 0.000 0.035 C6 C7 C71 N8 #13 37 37 1 38 0.000 0.000 0.035 C6 C7 N8 C71 #12 37 37 38 1 0.000 0.000 0.035 C71 C7 N8 C6 #9 1 37 38 37 0.000 0.000 0.035 N1 C81 C41 N8 #13 58 37 37 38 -0.111 0.000 0.035 N1 C81 N8 C41 #7 58 37 38 37 0.112 0.000 0.035 C41 C81 N8 N1 #1 37 37 38 58 -0.114 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.9617 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N2 #3 H21 58 37 40 28 0 -40.600 1.694 0.000 4.000 0.000 N1 C2 #2 N2 #3 H22 58 37 40 28 0 -173.697 0.048 0.000 4.000 0.000 N1 C2 #2 N3 #4 C4 58 37 38 37 0 0.403 0.000 0.000 7.000 0.000 N1 C81 #14 C41 #7 C4 58 37 37 37 0 0.378 0.000 0.000 7.000 0.000 N1 C81 #14 C41 #7 N5 58 37 37 38 0 179.598 0.000 0.000 7.000 0.000 N1 C81 #14 N8 #13 C7 58 37 38 37 0 179.981 0.000 0.000 7.000 0.000 C2 N1 #1 C81 #14 C41 37 58 37 37 0 -0.287 0.000 0.000 6.000 0.000 C2 N1 #1 C81 #14 N8 37 58 37 38 0 179.585 0.000 0.000 6.000 0.000 C2 N3 #4 C4 #5 N4 37 38 37 40 0 174.801 0.057 0.000 7.000 0.000 C2 N3 #4 C4 #5 C41 37 38 37 37 0 -0.283 0.000 0.000 7.000 0.000 N2 C2 #2 N1 #1 C81 40 37 58 37 0 -178.832 0.002 0.000 6.000 0.000 N2 C2 #2 N1 #1 H1 40 37 58 36 0 -1.273 0.003 0.000 6.000 0.000 N2 C2 #2 N3 #4 C4 40 37 38 37 0 179.121 0.002 0.000 7.000 0.000 N3 C2 #2 N1 #1 C81 38 37 58 37 0 -0.125 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 H1 38 37 58 36 0 177.434 0.012 0.000 6.000 0.000 N3 C2 #2 N2 #3 H21 38 37 40 28 0 140.629 1.610 0.000 4.000 0.000 N3 C2 #2 N2 #3 H22 38 37 40 28 0 7.533 0.069 0.000 4.000 0.000 N3 C4 #5 N4 #6 H41 38 37 40 28 0 11.084 0.148 0.000 4.000 0.000 N3 C4 #5 N4 #6 H42 38 37 40 28 0 144.250 1.365 0.000 4.000 0.000 N3 C4 #5 C41 #7 N5 38 37 37 38 0 -179.290 0.001 0.000 7.000 0.000 N3 C4 #5 C41 #7 C81 38 37 37 37 0 -0.096 0.000 0.000 7.000 0.000 C4 C41 #7 N5 #8 C6 37 37 38 37 0 179.723 0.000 0.000 7.000 0.000 C4 C41 #7 C81 #14 N8 37 37 37 38 0 -179.492 0.001 0.000 7.000 0.000 N4 C4 #5 C41 #7 N5 40 37 37 38 0 5.858 0.073 0.000 7.000 0.000 N4 C4 #5 C41 #7 C81 40 37 37 37 0 -174.948 0.054 0.000 7.000 0.000 C41 C4 #5 N4 #6 H41 37 37 40 28 0 -173.652 0.126 0.715 2.628 3.355 C41 C4 #5 N4 #6 H42 37 37 40 28 0 -40.486 2.539 0.715 2.628 3.355 C41 N5 #8 C6 #9 C61 37 38 37 1 0 179.566 0.000 0.000 7.000 0.000 C41 N5 #8 C6 #9 C7 37 38 37 37 0 -0.463 0.000 0.000 7.000 0.000 C41 C81 #14 N1 #1 H1 37 37 58 36 0 -177.923 0.008 0.000 6.000 0.000 C41 C81 #14 N8 #13 C7 37 37 38 37 0 -0.149 0.000 0.000 7.000 0.000 N5 C41 #7 C81 #14 N8 38 37 37 38 0 -0.272 0.000 0.000 7.000 0.000 N5 C6 #9 C61 #10 H61 38 37 1 5 0 119.330 0.200 0.000 0.000 0.200 N5 C6 #9 C61 #10 H62 38 37 1 5 0 -0.051 0.200 0.000 0.000 0.200 N5 C6 #9 C61 #10 H63 38 37 1 5 0 -119.430 0.200 0.000 0.000 0.200 N5 C6 #9 C7 #11 C71 38 37 37 1 0 -179.923 0.000 0.000 7.000 0.000 N5 C6 #9 C7 #11 N8 38 37 37 38 0 0.047 0.000 0.000 7.000 0.000 C6 N5 #8 C41 #7 C81 37 38 37 37 0 0.571 0.001 0.000 7.000 0.000 C6 C7 #11 C71 #12 H71 37 37 1 5 0 -180.000 0.000 0.000 -0.420 0.391 C6 C7 #11 C71 #12 H72 37 37 1 5 0 60.645 -0.319 0.000 -0.420 0.391 C6 C7 #11 C71 #12 H73 37 37 1 5 0 -60.638 -0.319 0.000 -0.420 0.391 C6 C7 #11 N8 #13 C81 37 37 38 37 0 0.259 0.000 0.000 7.000 0.000 C61 C6 #9 C7 #11 C71 1 37 37 1 0 0.047 0.000 0.000 7.000 0.000 C61 C6 #9 C7 #11 N8 1 37 37 38 0 -179.983 0.000 0.000 7.000 0.000 C7 C6 #9 C61 #10 H61 37 37 1 5 0 -60.640 -0.319 0.000 -0.420 0.391 C7 C6 #9 C61 #10 H62 37 37 1 5 0 179.978 0.000 0.000 -0.420 0.391 C7 C6 #9 C61 #10 H63 37 37 1 5 0 60.599 -0.319 0.000 -0.420 0.391 C71 C7 #11 N8 #13 C81 1 37 38 37 0 -179.769 0.000 0.000 7.000 0.000 N8 C7 #11 C71 #12 H71 38 37 1 5 0 0.029 0.200 0.000 0.000 0.200 N8 C7 #11 C71 #12 H72 38 37 1 5 0 -119.327 0.200 0.000 0.000 0.200 N8 C7 #11 C71 #12 H73 38 37 1 5 0 119.391 0.200 0.000 0.000 0.200 N8 C81 #14 N1 #1 H1 38 37 58 36 0 1.948 0.007 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.7476 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -32.675 26.355 49.735 -23.379 -66.554 7.523 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 N1 #1 2.655 3.672 5.402 -1.730 -6.756 3.975 0.064 C4 #5 N2 #3 3.539 0.036 0.365 -0.330 -25.609 4.055 0.068 N4 #6 N1 #1 4.044 -0.062 0.031 -0.093 13.066 3.791 0.071 N4 #6 C2 #2 3.529 0.041 0.377 -0.335 -48.282 4.055 0.068 C41 #7 C2 #2 2.723 5.069 7.254 -2.185 21.469 4.193 0.068 C41 #7 N2 #3 4.099 -0.067 0.059 -0.127 -22.333 4.055 0.068 N5 #8 N1 #1 3.605 -0.070 0.103 -0.173 7.562 3.708 0.072 N5 #8 C2 #2 4.081 -0.064 0.050 -0.114 -38.422 3.995 0.065 N5 #8 N3 #4 3.675 -0.072 0.089 -0.161 25.703 3.735 0.072 N5 #8 N4 #6 2.867 1.092 2.005 -0.913 47.646 3.816 0.072 C6 #9 N1 #1 4.053 -0.063 0.050 -0.113 -2.412 3.975 0.064 C6 #9 C4 #5 3.647 0.043 0.379 -0.336 4.599 4.193 0.068 C6 #9 N4 #6 4.222 -0.064 0.040 -0.104 -11.649 4.055 0.068 C61 #10 C41 #7 3.687 -0.023 0.232 -0.256 2.965 4.075 0.067 C7 #11 N1 #1 3.554 -0.008 0.259 -0.266 -2.059 3.975 0.064 C7 #11 C2 #2 4.652 -0.051 0.018 -0.069 9.067 4.193 0.068 C7 #11 C4 #5 4.112 -0.067 0.087 -0.154 5.446 4.193 0.068 C7 #11 C41 #7 2.716 5.187 7.406 -2.220 4.648 4.193 0.068 C71 #12 C41 #7 4.217 -0.064 0.043 -0.106 3.462 4.075 0.067 C71 #12 N5 #8 3.778 -0.068 0.085 -0.154 -5.788 3.843 0.069 C71 #12 C61 #10 2.992 0.888 1.693 -0.804 1.686 3.938 0.068 N8 #13 C2 #2 3.553 0.000 0.280 -0.281 -33.040 3.995 0.065 N8 #13 N3 #4 4.114 -0.056 0.021 -0.077 30.658 3.735 0.072 N8 #13 C4 #5 3.635 -0.029 0.213 -0.242 -17.179 3.995 0.065 N8 #13 N5 #8 2.801 1.128 2.058 -0.931 33.584 3.735 0.072 N8 #13 C61 #10 3.789 -0.069 0.082 -0.151 -5.772 3.843 0.069 C81 #14 N2 #3 3.567 0.019 0.332 -0.313 -41.583 4.055 0.068 C81 #14 N3 #4 2.756 2.699 4.133 -1.435 -36.921 3.995 0.065 C81 #14 N4 #6 3.662 -0.022 0.242 -0.264 -40.517 4.055 0.068 C81 #14 C6 #9 2.718 5.152 7.361 -2.209 10.053 4.193 0.068 C81 #14 C61 #10 4.218 -0.063 0.043 -0.106 7.492 4.075 0.067 C81 #14 C71 #12 3.686 -0.023 0.233 -0.256 6.419 4.075 0.067 H1 #15 N2 #3 2.524 -0.017 0.025 -0.042 -39.804 2.602 0.017 H1 #15 C4 #5 3.665 -0.027 0.012 -0.039 16.751 3.403 0.031 H1 #15 C41 #7 3.264 -0.029 0.053 -0.082 10.646 3.403 0.031 H1 #15 N8 #13 2.486 -0.018 0.023 -0.041 -27.828 2.540 0.018 H21 #16 N1 #1 2.619 0.098 0.335 -0.237 -6.682 3.146 0.036 H21 #16 H1 #15 2.485 -0.019 0.041 -0.060 23.941 2.614 0.022 H22 #17 N1 #1 3.173 -0.036 0.032 -0.068 -5.533 3.146 0.036 H22 #17 N3 #4 2.372 -0.014 0.042 -0.056 -25.498 2.540 0.018 H22 #17 C4 #5 3.712 -0.025 0.010 -0.035 14.477 3.403 0.031 H41 #18 N3 #4 2.397 -0.015 0.037 -0.052 -25.241 2.540 0.018 H41 #18 C41 #7 3.291 -0.030 0.048 -0.078 9.244 3.403 0.031 H42 #19 C41 #7 2.641 0.303 0.627 -0.324 11.477 3.403 0.031 H42 #19 N5 #8 2.638 -0.017 0.011 -0.028 -30.635 2.540 0.018 H61 #20 N5 #8 3.155 -0.017 0.098 -0.114 0.000 3.450 0.032 H61 #20 C7 #11 2.858 0.361 0.668 -0.308 0.000 3.793 0.025 H61 #20 C71 #12 2.970 0.092 0.288 -0.196 0.000 3.599 0.028 H62 #21 C41 #7 3.862 -0.024 0.019 -0.044 0.000 3.793 0.025 H62 #21 N5 #8 2.505 0.747 1.254 -0.507 0.000 3.450 0.032 H62 #21 C7 #11 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025 H63 #22 N5 #8 3.156 -0.017 0.098 -0.114 0.000 3.450 0.032 H63 #22 C7 #11 2.857 0.361 0.669 -0.308 0.000 3.793 0.025 H63 #22 C71 #12 2.970 0.092 0.288 -0.196 0.000 3.599 0.028 H71 #23 C6 #9 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025 H71 #23 N8 #13 2.507 0.737 1.240 -0.503 0.000 3.450 0.032 H71 #23 C81 #14 3.864 -0.024 0.019 -0.044 0.000 3.793 0.025 H72 #24 C6 #9 2.851 0.372 0.684 -0.312 0.000 3.793 0.025 H72 #24 C61 #10 2.969 0.093 0.289 -0.196 0.000 3.599 0.028 H72 #24 N8 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032 H72 #24 H61 #20 2.547 0.025 0.142 -0.117 0.000 2.970 0.022 H72 #24 H63 #22 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022 H73 #25 C6 #9 2.851 0.372 0.684 -0.312 0.000 3.793 0.025 H73 #25 C61 #10 2.968 0.093 0.290 -0.196 0.000 3.599 0.028 H73 #25 N8 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032 H73 #25 H61 #20 3.111 -0.020 0.012 -0.032 0.000 2.970 0.022 H73 #25 H63 #22 2.547 0.025 0.143 -0.117 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: L-ARGININE DIHYDRATE (NEUTRON STUDY) PEPSEQ A=1 ARG 981051405 New Structure Name/Conformational Index: ARGIND11 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CO2M C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CGD+ H1 #7 HNR H3 #8 HC H4 #9 HNR H6 #10 HC H7 #11 HC H9 #12 HC H10 #13 HC H12 #14 HC H13 #15 HC H14 #16 HGD+ H15 #17 HGD+ H16 #18 HGD+ H17 #19 HGD+ H18 #20 HGD+ N1 #21 NR N2 #22 NGD+ N3 #23 NGD+ N4 #24 NGD+ O1 #25 O2CM O3 #26 O2CM OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 41 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 57 H1 #7 23 H3 #8 5 H4 #9 23 H6 #10 5 H7 #11 5 H9 #12 5 H10 #13 5 H12 #14 5 H13 #15 5 H14 #16 36 H15 #17 36 H16 #18 36 H17 #19 36 H18 #20 36 N1 #21 8 N2 #22 56 N3 #23 56 N4 #24 56 O1 #25 32 O3 #26 32 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 H1 #7 0.000 H3 #8 0.000 H4 #9 0.000 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000 H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.000 H15 #17 0.000 H16 #18 0.000 H17 #19 0.000 H18 #20 0.000 N1 #21 0.000 N2 #22 0.333 N3 #23 0.333 N4 #24 0.333 O1 #25 -0.500 O3 #26 -0.500 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.906 C2 #2 0.164 C3 #3 0.000 C4 #4 0.000 C5 #5 0.328 C6 #6 1.200 H1 #7 0.360 H3 #8 0.000 H4 #9 0.360 H6 #10 0.000 H7 #11 0.000 H9 #12 0.000 H10 #13 0.000 H12 #14 0.000 H13 #15 0.000 H14 #16 0.450 H15 #17 0.450 H16 #18 0.450 H17 #19 0.450 H18 #20 0.450 N1 #21 -0.990 N2 #22 -0.967 N3 #23 -0.844 N4 #24 -0.967 O1 #25 -0.900 O3 #26 -0.900 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -207.43597 Bond Stretching 4.94200 Angle Bending 10.43996 Out-of-Plane Bending 2.26776 Stretch-Bend 0.25017 Bond Torsion Rotatable Bonds -2.46685 Ring Bonds 0.00000 Total Torsion -2.46685 Nonbonded vdW Repulsion 50.73954 vdW Attraction -29.11000 Net vdW 21.62954 Electrostatic -244.49855 RMS gradient = 2.80E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 41 1 0 1.554 1.510 0.044 0.493 3.830 C1 #1 O1 #25 41 32 0 1.282 1.261 0.021 0.284 9.756 C1 #1 O3 #26 41 32 0 1.259 1.261 -0.002 0.003 9.756 C2 #2 C3 #3 1 1 0 1.539 1.508 0.031 0.271 4.258 C2 #2 H3 #8 1 5 0 1.097 1.093 0.004 0.004 4.766 C2 #2 N1 #21 1 8 0 1.491 1.451 0.040 0.549 5.084 C3 #3 C4 #4 1 1 0 1.544 1.508 0.036 0.371 4.258 C3 #3 H6 #10 1 5 0 1.097 1.093 0.004 0.007 4.766 C3 #3 H7 #11 1 5 0 1.099 1.093 0.006 0.013 4.766 C4 #4 C5 #5 1 1 0 1.534 1.508 0.026 0.190 4.258 C4 #4 H9 #12 1 5 0 1.098 1.093 0.005 0.008 4.766 C4 #4 H10 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #5 H12 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #5 H13 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #5 N3 #23 1 56 0 1.457 1.453 0.004 0.005 4.166 C6 #6 N2 #22 57 56 0 1.337 1.383 -0.046 0.680 4.137 C6 #6 N3 #23 57 56 0 1.337 1.383 -0.046 0.699 4.137 C6 #6 N4 #24 57 56 0 1.332 1.383 -0.051 0.875 4.137 H1 #7 N1 #21 23 8 0 1.029 1.019 0.010 0.046 6.490 H4 #9 N1 #21 23 8 0 1.023 1.019 0.004 0.007 6.490 H14 #16 N3 #23 36 56 0 1.032 1.017 0.015 0.108 6.490 H15 #17 N2 #22 36 56 0 1.007 1.017 -0.010 0.049 6.490 H16 #18 N2 #22 36 56 0 1.007 1.017 -0.010 0.045 6.490 H17 #19 N4 #24 36 56 0 1.035 1.017 0.018 0.150 6.490 H18 #20 N4 #24 36 56 0 1.004 1.017 -0.013 0.081 6.490 TOTAL BOND STRAIN ENERGY = 4.9420 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 41 32 0 115.502 114.689 0.813 0.017 1.209 C2 C1 #1 O3 1 41 32 0 117.771 114.689 3.082 0.246 1.209 O1 C1 #1 O3 32 41 32 0 126.016 130.600 -4.584 0.561 1.181 C1 C2 #2 C3 41 1 1 0 110.961 98.422 12.539 1.038 0.330 C1 C2 #2 H3 41 1 5 0 107.854 108.904 -1.050 0.013 0.525 C1 C2 #2 N1 41 1 8 0 110.182 103.868 6.314 1.031 1.234 C3 C2 #2 H3 1 1 5 0 108.682 110.549 -1.867 0.049 0.636 C3 C2 #2 N1 1 1 8 0 111.246 108.290 2.956 0.146 0.777 H3 C2 #2 N1 5 1 8 0 107.788 110.297 -2.509 0.092 0.653 C2 C3 #3 C4 1 1 1 0 118.020 109.608 8.413 1.243 0.851 C2 C3 #3 H6 1 1 5 0 109.536 110.549 -1.013 0.014 0.636 C2 C3 #3 H7 1 1 5 0 106.783 110.549 -3.766 0.203 0.636 C4 C3 #3 H6 1 1 5 0 109.260 110.549 -1.289 0.023 0.636 C4 C3 #3 H7 1 1 5 0 106.854 110.549 -3.695 0.195 0.636 H6 C3 #3 H7 5 1 5 0 105.640 108.836 -3.196 0.118 0.516 C3 C4 #4 C5 1 1 1 0 115.022 109.608 5.414 0.526 0.851 C3 C4 #4 H9 1 1 5 0 106.946 110.549 -3.603 0.185 0.636 C3 C4 #4 H10 1 1 5 0 111.252 110.549 0.703 0.007 0.636 C5 C4 #4 H9 1 1 5 0 106.579 110.549 -3.970 0.226 0.636 C5 C4 #4 H10 1 1 5 0 110.199 110.549 -0.350 0.002 0.636 H9 C4 #4 H10 5 1 5 0 106.308 108.836 -2.528 0.074 0.516 C4 C5 #5 H12 1 1 5 0 109.484 110.549 -1.065 0.016 0.636 C4 C5 #5 H13 1 1 5 0 109.271 110.549 -1.278 0.023 0.636 C4 C5 #5 N3 1 1 56 0 111.820 110.371 1.449 0.055 1.199 H12 C5 #5 H13 5 1 5 0 108.868 108.836 0.032 0.000 0.516 H12 C5 #5 N3 5 1 56 0 110.063 108.223 1.840 0.060 0.814 H13 C5 #5 N3 5 1 56 0 107.267 108.223 -0.956 0.016 0.814 N2 C6 #6 N3 56 57 56 0 121.930 120.010 1.920 0.107 1.342 N2 C6 #6 N4 56 57 56 0 119.006 120.010 -1.004 0.030 1.342 N3 C6 #6 N4 56 57 56 0 119.053 120.010 -0.957 0.027 1.342 C2 N1 #21 H1 1 8 23 0 105.072 109.062 -3.990 0.274 0.763 C2 N1 #21 H4 1 8 23 0 106.623 109.062 -2.439 0.101 0.763 H1 N1 #21 H4 23 8 23 0 101.555 105.998 -4.443 0.265 0.595 C6 N2 #22 H15 57 56 36 0 120.199 120.649 -0.450 0.003 0.646 C6 N2 #22 H16 57 56 36 0 120.207 120.649 -0.442 0.003 0.646 H15 N2 #22 H16 36 56 36 0 119.385 117.534 1.851 0.033 0.450 C5 N3 #23 C6 1 56 57 0 126.883 119.267 7.616 0.932 0.774 C5 N3 #23 H14 1 56 36 0 118.264 123.585 -5.321 0.304 0.472 C6 N3 #23 H14 57 56 36 0 111.088 120.649 -9.561 1.381 0.646 C6 N4 #24 H17 57 56 36 0 113.764 120.649 -6.885 0.703 0.646 C6 N4 #24 H18 57 56 36 0 123.007 120.649 2.358 0.077 0.646 H17 N4 #24 H18 36 56 36 0 116.135 117.534 -1.399 0.020 0.450 TOTAL ANGLE STRAIN ENERGY = 10.4400 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 41 32 0 115.502 0.813 0.044 0.045 0.503 O1 C1 #1 C2 32 41 1 0 115.502 0.813 0.021 0.039 0.943 C2 C1 #1 O3 1 41 32 0 117.771 3.082 0.044 0.172 0.503 O3 C1 #1 C2 32 41 1 0 117.771 3.082 -0.002 -0.016 0.943 O1 C1 #1 O3 32 41 32 0 126.016 -4.584 0.021 -0.154 0.652 O3 C1 #1 O1 32 41 32 0 126.016 -4.584 -0.002 0.016 0.652 C1 C2 #2 C3 41 1 1 0 110.961 12.539 0.044 0.071 0.051 C3 C2 #2 C1 1 1 41 0 110.961 12.539 0.031 0.118 0.122 C1 C2 #2 H3 41 1 5 0 107.854 -1.050 0.044 -0.014 0.118 H3 C2 #2 C1 5 1 41 0 107.854 -1.050 0.004 -0.001 0.093 C1 C2 #2 N1 41 1 8 0 110.182 6.314 0.044 0.210 0.300 N1 C2 #2 C1 8 1 41 0 110.182 6.314 0.040 0.192 0.300 C3 C2 #2 H3 1 1 5 0 108.682 -1.867 0.031 -0.033 0.227 H3 C2 #2 C3 5 1 1 0 108.682 -1.867 0.004 -0.001 0.070 C3 C2 #2 N1 1 1 8 0 111.246 2.956 0.031 0.031 0.136 N1 C2 #2 C3 8 1 1 0 111.246 2.956 0.040 0.084 0.282 H3 C2 #2 N1 5 1 8 0 107.788 -2.509 0.004 -0.001 0.027 N1 C2 #2 H3 8 1 5 0 107.788 -2.509 0.040 -0.091 0.358 C2 C3 #3 C4 1 1 1 0 118.020 8.413 0.031 0.133 0.206 C4 C3 #3 C2 1 1 1 0 118.020 8.413 0.036 0.157 0.206 C2 C3 #3 H6 1 1 5 0 109.536 -1.013 0.031 -0.018 0.227 H6 C3 #3 C2 5 1 1 0 109.536 -1.013 0.004 -0.001 0.070 C2 C3 #3 H7 1 1 5 0 106.783 -3.766 0.031 -0.066 0.227 H7 C3 #3 C2 5 1 1 0 106.783 -3.766 0.006 -0.004 0.070 C4 C3 #3 H6 1 1 5 0 109.260 -1.289 0.036 -0.026 0.227 H6 C3 #3 C4 5 1 1 0 109.260 -1.289 0.004 -0.001 0.070 C4 C3 #3 H7 1 1 5 0 106.854 -3.695 0.036 -0.076 0.227 H7 C3 #3 C4 5 1 1 0 106.854 -3.695 0.006 -0.004 0.070 H6 C3 #3 H7 5 1 5 0 105.640 -3.196 0.004 -0.004 0.115 H7 C3 #3 H6 5 1 5 0 105.640 -3.196 0.006 -0.006 0.115 C3 C4 #4 C5 1 1 1 0 115.022 5.414 0.036 0.101 0.206 C5 C4 #4 C3 1 1 1 0 115.022 5.414 0.026 0.072 0.206 C3 C4 #4 H9 1 1 5 0 106.946 -3.603 0.036 -0.074 0.227 H9 C4 #4 C3 5 1 1 0 106.946 -3.603 0.005 -0.003 0.070 C3 C4 #4 H10 1 1 5 0 111.252 0.703 0.036 0.014 0.227 H10 C4 #4 C3 5 1 1 0 111.252 0.703 0.002 0.000 0.070 C5 C4 #4 H9 1 1 5 0 106.579 -3.970 0.026 -0.058 0.227 H9 C4 #4 C5 5 1 1 0 106.579 -3.970 0.005 -0.003 0.070 C5 C4 #4 H10 1 1 5 0 110.199 -0.350 0.026 -0.005 0.227 H10 C4 #4 C5 5 1 1 0 110.199 -0.350 0.002 0.000 0.070 H9 C4 #4 H10 5 1 5 0 106.308 -2.528 0.005 -0.004 0.115 H10 C4 #4 H9 5 1 5 0 106.308 -2.528 0.002 -0.001 0.115 C4 C5 #5 H12 1 1 5 0 109.484 -1.065 0.026 -0.016 0.227 H12 C5 #5 C4 5 1 1 0 109.484 -1.065 0.002 0.000 0.070 C4 C5 #5 H13 1 1 5 0 109.271 -1.278 0.026 -0.019 0.227 H13 C5 #5 C4 5 1 1 0 109.271 -1.278 0.002 0.000 0.070 C4 C5 #5 N3 1 1 56 0 111.820 1.449 0.026 0.024 0.262 N3 C5 #5 C4 56 1 1 0 111.820 1.449 0.004 0.007 0.451 H12 C5 #5 H13 5 1 5 0 108.868 0.032 0.002 0.000 0.115 H13 C5 #5 H12 5 1 5 0 108.868 0.032 0.002 0.000 0.115 H12 C5 #5 N3 5 1 56 0 110.063 1.840 0.002 0.000 0.031 N3 C5 #5 H12 56 1 5 0 110.063 1.840 0.004 0.008 0.384 H13 C5 #5 N3 5 1 56 0 107.267 -0.956 0.002 0.000 0.031 N3 C5 #5 H13 56 1 5 0 107.267 -0.956 0.004 -0.004 0.384 N2 C6 #6 N3 56 57 56 0 121.930 1.920 -0.046 -0.095 0.431 N3 C6 #6 N2 56 57 56 0 121.930 1.920 -0.046 -0.096 0.431 N2 C6 #6 N4 56 57 56 0 119.006 -1.004 -0.046 0.050 0.431 N4 C6 #6 N2 56 57 56 0 119.006 -1.004 -0.051 0.056 0.431 N3 C6 #6 N4 56 57 56 0 119.053 -0.957 -0.046 0.048 0.431 N4 C6 #6 N3 56 57 56 0 119.053 -0.957 -0.051 0.053 0.431 C2 N1 #21 H1 1 8 23 0 105.072 -3.990 0.040 -0.125 0.309 H1 N1 #21 C2 23 8 1 0 105.072 -3.990 0.010 -0.014 0.135 C2 N1 #21 H4 1 8 23 0 106.623 -2.439 0.040 -0.076 0.309 H4 N1 #21 C2 23 8 1 0 106.623 -2.439 0.004 -0.003 0.135 H1 N1 #21 H4 23 8 23 0 101.555 -4.443 0.010 -0.021 0.190 H4 N1 #21 H1 23 8 23 0 101.555 -4.443 0.004 -0.008 0.190 C6 N2 #22 H15 57 56 36 0 120.199 -0.450 -0.046 0.004 0.068 H15 N2 #22 C6 36 56 57 0 120.199 -0.450 -0.010 0.001 0.108 C6 N2 #22 H16 57 56 36 0 120.207 -0.442 -0.046 0.003 0.068 H16 N2 #22 C6 36 56 57 0 120.207 -0.442 -0.010 0.001 0.108 H15 N2 #22 H16 36 56 36 0 119.385 1.851 -0.010 -0.005 0.101 H16 N2 #22 H15 36 56 36 0 119.385 1.851 -0.010 -0.005 0.101 C5 N3 #23 C6 1 56 57 0 126.883 7.616 0.004 0.002 0.026 C6 N3 #23 C5 57 56 1 0 126.883 7.616 -0.046 -0.342 0.386 C5 N3 #23 H14 1 56 36 0 118.264 -5.321 0.004 -0.012 0.211 H14 N3 #23 C5 36 56 1 0 118.264 -5.321 0.015 0.008 -0.040 C6 N3 #23 H14 57 56 36 0 111.088 -9.561 -0.046 0.076 0.068 H14 N3 #23 C6 36 56 57 0 111.088 -9.561 0.015 -0.040 0.108 C6 N4 #24 H17 57 56 36 0 113.764 -6.885 -0.051 0.061 0.068 H17 N4 #24 C6 36 56 57 0 113.764 -6.885 0.018 -0.034 0.108 C6 N4 #24 H18 57 56 36 0 123.007 2.358 -0.051 -0.021 0.068 H18 N4 #24 C6 36 56 57 0 123.007 2.358 -0.013 -0.008 0.108 H17 N4 #24 H18 36 56 36 0 116.135 -1.399 0.018 -0.006 0.101 H18 N4 #24 H17 36 56 36 0 116.135 -1.399 -0.013 0.005 0.101 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2502 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 O1 O3 #26 1 41 32 32 8.022 0.251 0.178 C2 C1 O3 O1 #25 1 41 32 32 -8.184 0.261 0.178 O1 C1 O3 C2 #2 32 41 32 1 8.959 0.313 0.178 N2 C6 N3 N4 #24 56 57 56 56 1.075 0.004 0.158 N2 C6 N4 N3 #23 56 57 56 56 -1.043 0.004 0.158 N3 C6 N4 N2 #22 56 57 56 56 1.044 0.004 0.158 C2 N1 H1 H4 #9 1 8 23 23 66.206 0.000 0.000 C2 N1 H4 H1 #7 1 8 23 23 -67.229 0.000 0.000 H1 N1 H4 C2 #2 23 8 23 1 64.397 0.000 0.000 C6 N2 H15 H16 #18 57 56 36 36 4.564 0.009 0.020 C6 N2 H16 H15 #17 57 56 36 36 -4.565 0.009 0.020 H15 N2 H16 C6 #6 36 56 36 57 4.527 0.009 0.020 C5 N3 C6 H14 #16 1 56 57 36 20.922 0.192 0.020 C5 N3 H14 C6 #6 1 56 36 57 -18.923 0.157 0.020 C6 N3 H14 C5 #5 57 56 36 1 17.826 0.139 0.020 C6 N4 H17 H18 #20 57 56 36 36 -25.342 0.282 0.020 C6 N4 H18 H17 #19 57 56 36 36 27.847 0.340 0.020 H17 N4 H18 C6 #6 36 56 36 57 -25.871 0.293 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 2.2678 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 41 1 1 1 0 -67.613 0.012 0.000 0.000 0.300 C1 C2 #2 C3 #3 H6 41 1 1 5 0 58.212 0.000 0.000 0.000 -0.141 C1 C2 #2 C3 #3 H7 41 1 1 5 0 172.153 -0.006 0.000 0.000 -0.141 C1 C2 #2 N1 #21 H1 41 1 8 23 0 34.504 0.095 0.000 -0.300 0.500 C1 C2 #2 N1 #21 H4 41 1 8 23 0 -72.767 -0.220 0.000 -0.300 0.500 C2 C3 #3 C4 #4 C5 1 1 1 1 0 90.209 0.900 0.103 0.681 0.332 C2 C3 #3 C4 #4 H9 1 1 1 5 0 -151.665 0.017 0.639 -0.630 0.264 C2 C3 #3 C4 #4 H10 1 1 1 5 0 -35.976 0.452 0.639 -0.630 0.264 C3 C2 #2 C1 #1 O1 1 1 41 32 0 99.839 1.226 0.000 1.263 0.000 C3 C2 #2 C1 #1 O3 1 1 41 32 0 -71.087 1.130 0.000 1.263 0.000 C3 C2 #2 N1 #21 H1 1 1 8 23 0 -88.989 0.238 -0.428 0.323 0.280 C3 C2 #2 N1 #21 H4 1 1 8 23 0 163.740 0.065 -0.428 0.323 0.280 C3 C4 #4 C5 #5 H12 1 1 1 5 0 48.390 0.203 0.639 -0.630 0.264 C3 C4 #4 C5 #5 H13 1 1 1 5 0 167.539 0.005 0.639 -0.630 0.264 C3 C4 #4 C5 #5 N3 1 1 1 56 0 -73.861 0.038 0.000 0.000 0.300 C4 C3 #3 C2 #2 H3 1 1 1 5 0 173.955 0.001 0.639 -0.630 0.264 C4 C3 #3 C2 #2 N1 1 1 1 8 0 55.434 -1.160 -1.420 -0.092 1.101 C4 C5 #5 N3 #23 C6 1 1 56 57 0 142.378 -0.084 -0.870 0.775 -0.406 C4 C5 #5 N3 #23 H14 1 1 56 36 0 -13.704 0.887 0.875 0.668 -0.015 C5 C4 #4 C3 #3 H6 1 1 1 5 0 -35.750 0.457 0.639 -0.630 0.264 C5 C4 #4 C3 #3 H7 1 1 1 5 0 -149.594 0.017 0.639 -0.630 0.264 C5 N3 #23 C6 #6 N2 1 56 57 56 0 19.715 0.662 0.000 6.886 -0.161 C5 N3 #23 C6 #6 N4 1 56 57 56 0 -161.515 0.657 0.000 6.886 -0.161 C6 N3 #23 C5 #5 H12 57 56 1 5 0 20.460 0.477 0.952 -0.715 -0.483 C6 N3 #23 C5 #5 H13 57 56 1 5 0 -97.838 -0.628 0.952 -0.715 -0.483 H1 N1 #21 C2 #2 H3 23 8 1 5 0 151.954 0.054 -0.152 -0.440 0.357 H3 C2 #2 C1 #1 O1 5 1 41 32 0 -141.230 -0.076 0.000 0.000 -0.106 H3 C2 #2 C1 #1 O3 5 1 41 32 0 47.845 -0.010 0.000 0.000 -0.106 H3 C2 #2 C3 #3 H6 5 1 1 5 0 -60.220 -0.832 0.284 -1.386 0.314 H3 C2 #2 C3 #3 H7 5 1 1 5 0 53.721 -0.666 0.284 -1.386 0.314 H3 C2 #2 N1 #21 H4 5 1 8 23 0 44.683 -0.293 -0.152 -0.440 0.357 H6 C3 #3 C2 #2 N1 5 1 1 8 0 -178.741 0.000 -0.744 -1.235 0.337 H6 C3 #3 C4 #4 H9 5 1 1 5 0 82.376 -1.105 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H10 5 1 1 5 0 -161.935 -0.061 0.284 -1.386 0.314 H7 C3 #3 C2 #2 N1 5 1 1 8 0 -64.800 -1.536 -0.744 -1.235 0.337 H7 C3 #3 C4 #4 H9 5 1 1 5 0 -31.467 0.030 0.284 -1.386 0.314 H7 C3 #3 C4 #4 H10 5 1 1 5 0 84.221 -1.105 0.284 -1.386 0.314 H9 C4 #4 C5 #5 H12 5 1 1 5 0 -69.943 -1.011 0.284 -1.386 0.314 H9 C4 #4 C5 #5 H13 5 1 1 5 0 49.207 -0.535 0.284 -1.386 0.314 H9 C4 #4 C5 #5 N3 5 1 1 56 0 167.807 0.032 0.000 0.000 0.324 H10 C4 #4 C5 #5 H12 5 1 1 5 0 175.114 -0.004 0.284 -1.386 0.314 H10 C4 #4 C5 #5 H13 5 1 1 5 0 -65.736 -0.945 0.284 -1.386 0.314 H10 C4 #4 C5 #5 N3 5 1 1 56 0 52.864 0.011 0.000 0.000 0.324 H12 C5 #5 N3 #23 H14 5 1 56 36 0 -135.622 -0.757 -0.958 -0.629 -0.372 H13 C5 #5 N3 #23 H14 5 1 56 36 0 106.080 -1.252 -0.958 -0.629 -0.372 H14 N3 #23 C6 #6 N2 36 56 57 56 0 177.212 0.012 0.000 4.688 0.107 H14 N3 #23 C6 #6 N4 36 56 57 56 0 -4.018 0.129 0.000 4.688 0.107 H15 N2 #22 C6 #6 N3 36 56 57 56 0 -0.968 0.108 0.000 4.688 0.107 H15 N2 #22 C6 #6 N4 36 56 57 56 0 -179.739 0.000 0.000 4.688 0.107 H16 N2 #22 C6 #6 N3 36 56 57 56 0 -175.685 0.028 0.000 4.688 0.107 H16 N2 #22 C6 #6 N4 36 56 57 56 0 5.545 0.149 0.000 4.688 0.107 H17 N4 #24 C6 #6 N2 36 56 57 56 0 -161.531 0.494 0.000 4.688 0.107 H17 N4 #24 C6 #6 N3 36 56 57 56 0 19.663 0.612 0.000 4.688 0.107 H18 N4 #24 C6 #6 N2 36 56 57 56 0 -12.221 0.306 0.000 4.688 0.107 H18 N4 #24 C6 #6 N3 36 56 57 56 0 168.973 0.180 0.000 4.688 0.107 N1 C2 #2 C1 #1 O1 8 1 41 32 0 -23.820 0.098 0.000 0.600 0.000 N1 C2 #2 C1 #1 O3 8 1 41 32 0 165.255 0.039 0.000 0.600 0.000 TOTAL TORSION STRAIN ENERGY = -2.4669 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -225.336 21.630 50.740 -29.110 -244.499 -2.467 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 3.226 0.290 0.804 -0.514 0.000 3.961 0.068 C5 #5 C1 #1 3.421 0.060 0.413 -0.352 28.399 3.961 0.068 C5 #5 C2 #2 3.506 -0.002 0.287 -0.289 3.763 3.938 0.068 C6 #6 C1 #1 3.150 0.404 0.981 -0.577 112.836 3.938 0.068 C6 #6 C2 #2 4.230 -0.057 0.025 -0.081 15.269 3.914 0.068 C6 #6 C3 #3 4.118 -0.062 0.035 -0.097 0.000 3.914 0.068 C6 #6 C4 #4 3.686 -0.056 0.145 -0.201 0.000 3.914 0.068 H1 #7 C1 #1 2.448 0.584 1.036 -0.451 32.516 3.299 0.033 H1 #7 C3 #3 2.891 0.006 0.155 -0.149 0.000 3.276 0.033 H1 #7 C4 #4 3.017 -0.020 0.093 -0.113 0.000 3.276 0.033 H3 #8 C4 #4 3.549 -0.028 0.034 -0.062 0.000 3.599 0.028 H3 #8 H1 #7 2.880 -0.020 0.014 -0.035 0.000 2.792 0.021 H4 #9 C1 #1 2.761 0.078 0.286 -0.208 28.896 3.299 0.033 H4 #9 C3 #3 3.346 -0.032 0.025 -0.058 0.000 3.276 0.033 H4 #9 H3 #8 2.255 0.106 0.275 -0.169 0.000 2.792 0.021 H6 #10 C1 #1 2.767 0.348 0.669 -0.321 0.000 3.633 0.027 H6 #10 C5 #5 2.682 0.475 0.851 -0.377 0.000 3.599 0.028 H6 #10 H3 #8 2.485 0.052 0.189 -0.138 0.000 2.970 0.022 H7 #11 C1 #1 3.472 -0.025 0.049 -0.074 0.000 3.633 0.027 H7 #11 C5 #5 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028 H7 #11 H3 #8 2.401 0.106 0.278 -0.172 0.000 2.970 0.022 H9 #12 C2 #2 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H9 #12 H6 #10 2.616 0.005 0.104 -0.099 0.000 2.970 0.022 H9 #12 H7 #11 2.256 0.283 0.539 -0.256 0.000 2.970 0.022 H10 #13 C1 #1 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027 H10 #13 C2 #2 2.782 0.288 0.586 -0.298 0.000 3.599 0.028 H10 #13 H1 #7 2.376 0.032 0.152 -0.121 0.000 2.792 0.021 H10 #13 H6 #10 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #13 H7 #11 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022 H12 #14 C1 #1 3.704 -0.027 0.021 -0.048 0.000 3.633 0.027 H12 #14 C2 #2 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028 H12 #14 C3 #3 2.760 0.323 0.637 -0.314 0.000 3.599 0.028 H12 #14 C6 #6 2.662 0.472 0.853 -0.380 0.000 3.563 0.029 H12 #14 H6 #10 2.399 0.108 0.280 -0.172 0.000 2.970 0.022 H12 #14 H9 #12 2.514 0.038 0.166 -0.128 0.000 2.970 0.022 H12 #14 H10 #13 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #15 C3 #3 3.513 -0.028 0.038 -0.066 0.000 3.599 0.028 H13 #15 C6 #6 3.036 0.041 0.204 -0.163 0.000 3.563 0.029 H13 #15 H9 #12 2.373 0.131 0.316 -0.185 0.000 2.970 0.022 H13 #15 H10 #13 2.533 0.030 0.152 -0.121 0.000 2.970 0.022 H14 #16 C1 #1 2.301 1.202 1.872 -0.670 57.580 3.299 0.033 H14 #16 C2 #2 3.017 -0.020 0.093 -0.113 7.991 3.276 0.033 H14 #16 C3 #3 3.138 -0.031 0.057 -0.088 0.000 3.276 0.033 H14 #16 C4 #4 2.582 0.251 0.560 -0.309 0.000 3.276 0.033 H14 #16 H1 #7 2.670 -0.021 0.016 -0.038 19.777 2.614 0.022 H14 #16 H10 #13 2.440 0.010 0.112 -0.102 0.000 2.792 0.021 H14 #16 H12 #14 2.934 -0.019 0.011 -0.031 0.000 2.792 0.021 H14 #16 H13 #15 2.758 -0.021 0.025 -0.046 0.000 2.792 0.021 H15 #17 C5 #5 2.645 0.167 0.432 -0.265 18.163 3.276 0.033 H15 #17 H12 #14 2.167 0.203 0.422 -0.218 0.000 2.792 0.021 H15 #17 H13 #15 2.839 -0.021 0.017 -0.038 0.000 2.792 0.021 H17 #19 C1 #1 2.482 0.489 0.903 -0.414 53.472 3.299 0.033 H17 #19 H14 #16 2.055 0.170 0.376 -0.205 31.940 2.614 0.022 H18 #20 H16 #18 2.352 -0.005 0.080 -0.086 27.993 2.614 0.022 N1 #21 C4 #4 3.083 0.704 1.440 -0.736 0.000 3.984 0.070 N1 #21 C5 #5 4.175 -0.065 0.038 -0.103 -25.493 3.984 0.070 N1 #21 H6 #10 3.444 -0.022 0.061 -0.084 0.000 3.667 0.028 N1 #21 H7 #11 2.745 0.442 0.804 -0.361 0.000 3.667 0.028 N1 #21 H9 #12 3.849 -0.026 0.015 -0.040 0.000 3.667 0.028 N1 #21 H10 #13 2.671 0.622 1.052 -0.430 0.000 3.667 0.028 N2 #22 C1 #1 4.199 -0.054 0.022 -0.076 -68.440 3.846 0.068 N2 #22 C4 #4 4.349 -0.046 0.013 -0.058 0.000 3.819 0.068 N2 #22 C5 #5 2.945 0.723 1.458 -0.735 -26.332 3.819 0.068 N2 #22 H12 #14 2.671 0.274 0.592 -0.319 0.000 3.409 0.033 N2 #22 H13 #15 3.304 -0.032 0.049 -0.080 0.000 3.409 0.033 N2 #22 H14 #16 3.199 -0.035 0.029 -0.064 -33.343 3.146 0.036 N2 #22 H17 #19 3.180 -0.036 0.031 -0.067 -33.538 3.146 0.036 N2 #22 H18 #20 2.557 0.161 0.438 -0.277 -41.560 3.146 0.036 N3 #23 C1 #1 2.793 1.575 2.645 -1.070 -89.340 3.846 0.068 N3 #23 C2 #2 3.471 -0.029 0.226 -0.255 -13.060 3.819 0.068 N3 #23 C3 #3 3.190 0.169 0.609 -0.439 0.000 3.819 0.068 N3 #23 H6 #10 3.322 -0.032 0.046 -0.078 0.000 3.409 0.033 N3 #23 H9 #12 3.380 -0.033 0.037 -0.069 0.000 3.409 0.033 N3 #23 H10 #13 2.688 0.248 0.554 -0.306 0.000 3.409 0.033 N3 #23 H15 #17 2.564 0.152 0.424 -0.272 -36.191 3.146 0.036 N3 #23 H16 #18 3.244 -0.035 0.024 -0.059 -28.726 3.146 0.036 N3 #23 H17 #19 2.435 0.363 0.742 -0.379 -38.082 3.146 0.036 N3 #23 H18 #20 3.224 -0.035 0.026 -0.061 -28.900 3.146 0.036 N3 #23 N1 #21 4.072 -0.064 0.036 -0.100 67.336 3.872 0.069 N4 #24 C1 #1 3.120 0.312 0.839 -0.526 -91.742 3.846 0.068 N4 #24 C5 #5 3.668 -0.064 0.114 -0.178 -21.213 3.819 0.068 N4 #24 H14 #16 2.365 0.546 1.003 -0.457 -44.870 3.146 0.036 N4 #24 H15 #17 3.215 -0.035 0.027 -0.062 -33.180 3.146 0.036 N4 #24 H16 #18 2.509 0.226 0.539 -0.313 -42.336 3.146 0.036 O1 #25 C3 #3 3.321 0.030 0.360 -0.329 0.000 3.795 0.069 O1 #25 C4 #4 3.487 -0.040 0.199 -0.240 0.000 3.795 0.069 O1 #25 C5 #5 3.515 -0.047 0.181 -0.227 -27.461 3.795 0.069 O1 #25 C6 #6 2.912 0.712 1.450 -0.739 -121.065 3.767 0.070 O1 #25 H1 #7 2.134 0.023 0.126 -0.103 -49.257 2.494 0.019 O1 #25 H3 #8 3.205 -0.031 0.064 -0.095 0.000 3.368 0.034 O1 #25 H10 #13 3.295 -0.034 0.045 -0.079 0.000 3.368 0.034 O1 #25 H14 #16 1.677 0.999 1.481 -0.482 -77.861 2.494 0.019 O1 #25 H17 #19 1.761 0.600 0.954 -0.354 -74.258 2.494 0.019 O1 #25 N1 #21 2.684 2.591 4.030 -1.439 81.178 3.850 0.070 O1 #25 N2 #22 4.185 -0.048 0.012 -0.060 68.210 3.650 0.074 O1 #25 N3 #23 2.515 3.096 4.734 -1.638 98.371 3.650 0.074 O1 #25 N4 #24 2.631 1.881 3.109 -1.228 107.745 3.650 0.074 O3 #26 C3 #3 3.084 0.309 0.840 -0.531 0.000 3.795 0.069 O3 #26 C4 #4 3.898 -0.067 0.049 -0.116 0.000 3.795 0.069 O3 #26 C5 #5 3.791 -0.069 0.070 -0.139 -25.493 3.795 0.069 O3 #26 C6 #6 3.093 0.254 0.756 -0.502 -114.113 3.767 0.070 O3 #26 H3 #8 2.628 0.307 0.652 -0.345 0.000 3.368 0.034 O3 #26 H6 #10 2.826 0.077 0.292 -0.216 0.000 3.368 0.034 O3 #26 N1 #21 3.642 -0.060 0.141 -0.201 60.101 3.850 0.070 O3 #26 N2 #22 3.847 -0.067 0.038 -0.105 74.130 3.650 0.074 O3 #26 N3 #23 3.188 0.037 0.395 -0.358 77.931 3.650 0.074 O3 #26 N4 #24 3.027 0.217 0.717 -0.499 93.876 3.650 0.074 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BARIUM OXALATE MONOHYDRATE 981051405 New Structure Name/Conformational Index: BAOXLM01 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2CM O2 #2 O2CM C1 #3 CO2M C1F #4 CO2M O1F #5 O2CM O2F #6 O2CM OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 C1 #3 41 C1F #4 41 O1F #5 32 O2F #6 32 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C1F #4 0.000 O1F #5 -0.500 O2F #6 -0.500 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.900 O2 #2 -0.900 C1 #3 0.800 C1F #4 0.800 O1F #5 -0.900 O2F #6 -0.900 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 278.92571 Bond Stretching 5.22012 Angle Bending 10.65904 Out-of-Plane Bending 0.00000 Stretch-Bend 3.20158 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 4.47312 vdW Attraction -2.29138 Net vdW 2.18173 Electrostatic 257.66323 RMS gradient = 1.15E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #3 32 41 0 1.283 1.261 0.022 0.326 9.756 O2 #2 C1 #3 32 41 0 1.283 1.261 0.022 0.326 9.756 C1 #3 C1F #4 41 41 0 1.559 1.443 0.116 3.917 5.029 C1F #4 O1F #5 41 32 0 1.283 1.261 0.022 0.326 9.756 C1F #4 O2F #6 41 32 0 1.283 1.261 0.022 0.326 9.756 TOTAL BOND STRAIN ENERGY = 5.2201 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #3 O2 32 41 32 0 126.278 130.600 -4.322 0.498 1.181 O1 C1 #3 C1F 32 41 41 0 116.861 107.694 9.167 2.416 1.401 O2 C1 #3 C1F 32 41 41 0 116.861 107.694 9.167 2.416 1.401 C1 C1F #4 O1F 41 41 32 0 116.861 107.694 9.167 2.416 1.401 C1 C1F #4 O2F 41 41 32 0 116.861 107.694 9.167 2.416 1.401 O1F C1F #4 O2F 32 41 32 0 126.278 130.600 -4.322 0.498 1.181 TOTAL ANGLE STRAIN ENERGY = 10.6590 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #3 O2 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652 O2 C1 #3 O1 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652 O1 C1 #3 C1F 32 41 41 0 116.861 9.167 0.022 0.152 0.300 C1F C1 #3 O1 41 41 32 0 116.861 9.167 0.116 0.804 0.300 O2 C1 #3 C1F 32 41 41 0 116.861 9.167 0.022 0.152 0.300 C1F C1 #3 O2 41 41 32 0 116.861 9.167 0.116 0.804 0.300 C1 C1F #4 O1F 41 41 32 0 116.861 9.167 0.116 0.804 0.300 O1F C1F #4 C1 32 41 41 0 116.861 9.167 0.022 0.152 0.300 C1 C1F #4 O2F 41 41 32 0 116.861 9.167 0.116 0.804 0.300 O2F C1F #4 C1 32 41 41 0 116.861 9.167 0.022 0.152 0.300 O1F C1F #4 O2F 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652 O2F C1F #4 O1F 32 41 32 0 126.278 -4.322 0.022 -0.156 0.652 TOTAL STRETCH-BEND STRAIN ENERGY = 3.2016 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 C1F #4 32 41 32 41 0.000 0.000 0.180 O1 C1 C1F O2 #2 32 41 41 32 0.000 0.000 0.180 O2 C1 C1F O1 #1 32 41 41 32 0.000 0.000 0.180 C1 C1F O1F O2F #6 41 41 32 32 0.000 0.000 0.180 C1 C1F O2F O1F #5 41 41 32 32 0.000 0.000 0.180 O1F C1F O2F C1 #3 32 41 32 41 0.000 0.000 0.180 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #3 C1F #4 O1F 32 41 41 32 0 0.000 0.000 0.000 1.800 0.000 O1 C1 #3 C1F #4 O2F 32 41 41 32 0 180.000 0.000 0.000 1.800 0.000 O2 C1 #3 C1F #4 O1F 32 41 41 32 0 -180.000 0.000 0.000 1.800 0.000 O2 C1 #3 C1F #4 O2F 32 41 41 32 0 0.000 0.000 0.000 1.800 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 259.845 2.182 4.473 -2.291 257.663 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1F #5 O1 #1 2.719 1.166 2.140 -0.974 72.860 3.620 0.076 O1F #5 O2 #2 3.554 -0.076 0.096 -0.172 55.972 3.620 0.076 O2F #6 O1 #1 3.554 -0.076 0.096 -0.172 55.972 3.620 0.076 O2F #6 O2 #2 2.719 1.166 2.140 -0.974 72.860 3.620 0.076 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (S)-ALPHA-(P-BROMOBENZENESULFONAMIDO)-BETA-PROPIOTHIOLACTON 981051405 New Structure Name/Conformational Index: BBSPRT10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR S1 #2 S S2 #3 SO2N O1 #4 O=C O2 #5 O2S O3 #6 O2S N1 #7 NSO2 C1 #8 C=OS C2 #9 CR4R C3 #10 CR4R C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CB C8 #15 CB C9 #16 CB H1 #17 HNSO H2 #18 HC H31 #19 HC H32 #20 HC H5 #21 HC H6 #22 HC H8 #23 HC H9 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 S1 #2 15 S2 #3 18 O1 #4 7 O2 #5 32 O3 #6 32 N1 #7 43 C1 #8 3 C2 #9 20 C3 #10 20 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 37 C8 #15 37 C9 #16 37 H1 #17 28 H2 #18 5 H31 #19 5 H32 #20 5 H5 #21 5 H6 #22 5 H8 #23 5 H9 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 S1 #2 0.000 S2 #3 0.000 O1 #4 0.000 O2 #5 0.000 O3 #6 0.000 N1 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 H1 #17 0.000 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000 H5 #21 0.000 H6 #22 0.000 H8 #23 0.000 H9 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.111 S1 #2 -0.358 S2 #3 1.447 O1 #4 -0.570 O2 #5 -0.650 O3 #6 -0.650 N1 #7 -0.865 C1 #8 0.658 C2 #9 0.360 C3 #10 0.217 C4 #11 -0.009 C5 #12 -0.150 C6 #13 -0.150 C7 #14 0.111 C8 #15 -0.150 C9 #16 -0.150 H1 #17 0.420 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000 H5 #21 0.150 H6 #22 0.150 H8 #23 0.150 H9 #24 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -13.55386 Bond Stretching 2.36707 Angle Bending 5.89776 Out-of-Plane Bending 0.02771 Stretch-Bend 0.02138 Bond Torsion Rotatable Bonds -8.47150 Ring Bonds 1.85243 Total Torsion -6.61907 Nonbonded vdW Repulsion 39.90446 vdW Attraction -24.47987 Net vdW 15.42460 Electrostatic -30.67330 RMS gradient = 3.34E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C7 #14 13 37 0 1.891 1.891 0.000 0.000 3.031 S1 #2 C1 #8 15 3 0 1.722 1.748 -0.026 0.181 3.536 S1 #2 C3 #10 15 20 0 1.815 1.822 -0.007 0.010 2.757 S2 #3 O2 #5 18 32 0 1.445 1.450 -0.005 0.017 10.748 S2 #3 O3 #6 18 32 0 1.445 1.450 -0.005 0.021 10.748 S2 #3 N1 #7 18 43 0 1.680 1.710 -0.030 0.220 3.301 S2 #3 C4 #11 18 37 0 1.773 1.770 0.003 0.002 3.281 O1 #4 C1 #8 7 3 0 1.211 1.222 -0.011 0.118 12.950 N1 #7 C2 #9 43 20 0 1.506 1.487 0.019 0.095 3.737 N1 #7 H1 #17 43 28 0 1.022 1.028 -0.006 0.019 6.265 C1 #8 C2 #9 3 20 0 1.565 1.530 0.035 0.272 3.298 C2 #9 C3 #10 20 20 0 1.552 1.526 0.026 0.164 3.663 C2 #9 H2 #18 20 5 0 1.100 1.093 0.007 0.017 4.852 C3 #10 H31 #19 20 5 0 1.096 1.093 0.003 0.003 4.852 C3 #10 H32 #20 20 5 0 1.094 1.093 0.001 0.001 4.852 C4 #11 C5 #12 37 37 0 1.399 1.374 0.025 0.231 5.573 C4 #11 C9 #16 37 37 0 1.399 1.374 0.025 0.238 5.573 C5 #12 C6 #13 37 37 0 1.396 1.374 0.022 0.189 5.573 C5 #12 H5 #21 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #13 C7 #14 37 37 0 1.396 1.374 0.022 0.179 5.573 C6 #13 H6 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #14 C8 #15 37 37 0 1.396 1.374 0.022 0.183 5.573 C8 #15 C9 #16 37 37 0 1.396 1.374 0.022 0.187 5.573 C8 #15 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #16 H9 #24 37 5 0 1.088 1.084 0.004 0.006 5.306 TOTAL BOND STRAIN ENERGY = 2.3671 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #2 C3 3 15 20 4 76.977 79.842 -2.865 0.306 1.666 O2 S2 #3 O3 32 18 32 0 122.335 120.924 1.411 0.068 1.569 O2 S2 #3 N1 32 18 43 0 107.077 108.548 -1.471 0.075 1.569 O2 S2 #3 C4 32 18 37 0 108.416 105.280 3.136 0.316 1.497 O3 S2 #3 N1 32 18 43 0 106.199 108.548 -2.349 0.193 1.569 O3 S2 #3 C4 32 18 37 0 108.213 105.280 2.933 0.277 1.497 N1 S2 #3 C4 43 18 37 0 102.914 99.200 3.714 0.417 1.416 S2 N1 #7 C2 18 43 20 0 125.004 123.768 1.236 0.032 0.961 S2 N1 #7 H1 18 43 28 0 111.256 116.881 -5.625 0.453 0.628 C2 N1 #7 H1 20 43 28 0 117.656 115.000 2.656 0.095 0.626 S1 C1 #8 O1 15 3 7 0 127.990 123.313 4.677 0.511 1.101 S1 C1 #8 C2 15 3 20 4 94.708 91.041 3.667 0.386 1.345 O1 C1 #8 C2 7 3 20 0 137.278 129.492 7.786 0.896 0.713 N1 C2 #9 C1 43 20 3 0 117.805 116.707 1.098 0.025 0.960 N1 C2 #9 C3 43 20 20 0 116.117 116.540 -0.423 0.004 0.964 N1 C2 #9 H2 43 20 5 0 109.238 111.686 -2.448 0.088 0.655 C1 C2 #9 C3 3 20 20 4 89.928 88.961 0.967 0.031 1.524 C1 C2 #9 H2 3 20 5 0 111.004 112.989 -1.985 0.055 0.624 C3 C2 #9 H2 20 20 5 0 111.627 113.940 -2.313 0.067 0.564 S1 C3 #10 C2 15 20 20 4 91.584 90.483 1.101 0.035 1.324 S1 C3 #10 H31 15 20 5 0 113.400 114.339 -0.939 0.011 0.562 S1 C3 #10 H32 15 20 5 0 114.919 114.339 0.580 0.004 0.562 C2 C3 #10 H31 20 20 5 0 114.380 113.940 0.440 0.002 0.564 C2 C3 #10 H32 20 20 5 0 114.125 113.940 0.185 0.000 0.564 H31 C3 #10 H32 5 20 5 0 107.964 109.107 -1.143 0.013 0.439 S2 C4 #11 C5 18 37 37 0 119.362 113.991 5.371 0.626 1.029 S2 C4 #11 C9 18 37 37 0 119.848 113.991 5.857 0.742 1.029 C5 C4 #11 C9 37 37 37 0 120.762 119.977 0.785 0.009 0.669 C4 C5 #12 C6 37 37 37 0 119.475 119.977 -0.502 0.004 0.669 C4 C5 #12 H5 37 37 5 0 120.951 120.571 0.380 0.002 0.563 C6 C5 #12 H5 37 37 5 0 119.573 120.571 -0.998 0.012 0.563 C5 C6 #13 C7 37 37 37 0 119.797 119.977 -0.180 0.000 0.669 C5 C6 #13 H6 37 37 5 0 119.593 120.571 -0.978 0.012 0.563 C7 C6 #13 H6 37 37 5 0 120.610 120.571 0.039 0.000 0.563 BR1 C7 #14 C6 13 37 37 0 119.681 118.117 1.564 0.049 0.917 BR1 C7 #14 C8 13 37 37 0 119.633 118.117 1.516 0.046 0.917 C6 C7 #14 C8 37 37 37 0 120.686 119.977 0.709 0.007 0.669 C7 C8 #15 C9 37 37 37 0 119.776 119.977 -0.201 0.001 0.669 C7 C8 #15 H8 37 37 5 0 120.557 120.571 -0.014 0.000 0.563 C9 C8 #15 H8 37 37 5 0 119.667 120.571 -0.904 0.010 0.563 C4 C9 #16 C8 37 37 37 0 119.487 119.977 -0.489 0.004 0.669 C4 C9 #16 H9 37 37 5 0 120.986 120.571 0.415 0.002 0.563 C8 C9 #16 H9 37 37 5 0 119.525 120.571 -1.046 0.014 0.563 TOTAL ANGLE STRAIN ENERGY = 5.8978 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #2 C3 3 15 20 4 76.977 -2.865 -0.026 0.056 0.300 C3 S1 #2 C1 20 15 3 4 76.977 -2.865 -0.007 0.015 0.300 O2 S2 #3 O3 32 18 32 0 122.335 1.411 -0.005 -0.007 0.404 O3 S2 #3 O2 32 18 32 0 122.335 1.411 -0.005 -0.007 0.404 O2 S2 #3 N1 32 18 43 0 107.077 -1.471 -0.005 0.007 0.384 N1 S2 #3 O2 43 18 32 0 107.077 -1.471 -0.030 0.031 0.281 O2 S2 #3 C4 32 18 37 0 108.416 3.136 -0.005 -0.011 0.300 C4 S2 #3 O2 37 18 32 0 108.416 3.136 0.003 0.007 0.300 O3 S2 #3 N1 32 18 43 0 106.199 -2.349 -0.005 0.012 0.384 N1 S2 #3 O3 43 18 32 0 106.199 -2.349 -0.030 0.049 0.281 O3 S2 #3 C4 32 18 37 0 108.213 2.933 -0.005 -0.011 0.300 C4 S2 #3 O3 37 18 32 0 108.213 2.933 0.003 0.007 0.300 N1 S2 #3 C4 43 18 37 0 102.914 3.714 -0.030 -0.083 0.300 C4 S2 #3 N1 37 18 43 0 102.914 3.714 0.003 0.009 0.300 S2 N1 #7 C2 18 43 20 0 125.004 1.236 -0.030 -0.046 0.500 C2 N1 #7 S2 20 43 18 0 125.004 1.236 0.019 0.018 0.300 S2 N1 #7 H1 18 43 28 0 111.256 -5.625 -0.030 0.146 0.350 H1 N1 #7 S2 28 43 18 0 111.256 -5.625 -0.006 0.005 0.050 C2 N1 #7 H1 20 43 28 0 117.656 2.656 0.019 0.038 0.300 H1 N1 #7 C2 28 43 20 0 117.656 2.656 -0.006 -0.004 0.100 S1 C1 #8 O1 15 3 7 0 127.990 4.677 -0.026 -0.153 0.500 O1 C1 #8 S1 7 3 15 0 127.990 4.677 -0.011 -0.039 0.300 S1 C1 #8 C2 15 3 20 4 94.708 3.667 -0.026 -0.120 0.500 C2 C1 #8 S1 20 3 15 4 94.708 3.667 0.035 0.097 0.300 O1 C1 #8 C2 7 3 20 0 137.278 7.786 -0.011 -0.188 0.865 C2 C1 #8 O1 20 3 7 0 137.278 7.786 0.035 -0.124 -0.181 N1 C2 #9 C1 43 20 3 0 117.805 1.098 0.019 0.016 0.300 C1 C2 #9 N1 3 20 43 0 117.805 1.098 0.035 0.029 0.300 N1 C2 #9 C3 43 20 20 0 116.117 -0.423 0.019 -0.006 0.300 C3 C2 #9 N1 20 20 43 0 116.117 -0.423 0.026 -0.008 0.300 N1 C2 #9 H2 43 20 5 0 109.238 -2.448 0.019 -0.035 0.300 H2 C2 #9 N1 5 20 43 0 109.238 -2.448 0.007 -0.004 0.100 C1 C2 #9 C3 3 20 20 4 89.928 0.967 0.035 0.052 0.607 C3 C2 #9 C1 20 20 3 4 89.928 0.967 0.026 0.027 0.437 C1 C2 #9 H2 3 20 5 0 111.004 -1.985 0.035 0.009 -0.049 H2 C2 #9 C1 5 20 3 0 111.004 -1.985 0.007 -0.006 0.171 C3 C2 #9 H2 20 20 5 0 111.627 -2.313 0.026 -0.012 0.079 H2 C2 #9 C3 5 20 20 0 111.627 -2.313 0.007 -0.004 0.101 S1 C3 #10 C2 15 20 20 4 91.584 1.101 -0.007 -0.010 0.500 C2 C3 #10 S1 20 20 15 4 91.584 1.101 0.026 0.021 0.300 S1 C3 #10 H31 15 20 5 0 113.400 -0.939 -0.007 0.006 0.350 H31 C3 #10 S1 5 20 15 0 113.400 -0.939 0.003 0.000 0.050 S1 C3 #10 H32 15 20 5 0 114.919 0.580 -0.007 -0.004 0.350 H32 C3 #10 S1 5 20 15 0 114.919 0.580 0.001 0.000 0.050 C2 C3 #10 H31 20 20 5 0 114.380 0.440 0.026 0.002 0.079 H31 C3 #10 C2 5 20 20 0 114.380 0.440 0.003 0.000 0.101 C2 C3 #10 H32 20 20 5 0 114.125 0.185 0.026 0.001 0.079 H32 C3 #10 C2 5 20 20 0 114.125 0.185 0.001 0.000 0.101 H31 C3 #10 H32 5 20 5 0 107.964 -1.143 0.003 -0.002 0.182 H32 C3 #10 H31 5 20 5 0 107.964 -1.143 0.001 -0.001 0.182 S2 C4 #11 C5 18 37 37 0 119.362 5.371 0.003 0.021 0.500 C5 C4 #11 S2 37 37 18 0 119.362 5.371 0.025 0.100 0.300 S2 C4 #11 C9 18 37 37 0 119.848 5.857 0.003 0.023 0.500 C9 C4 #11 S2 37 37 18 0 119.848 5.857 0.025 0.110 0.300 C5 C4 #11 C9 37 37 37 0 120.762 0.785 0.025 -0.020 -0.411 C9 C4 #11 C5 37 37 37 0 120.762 0.785 0.025 -0.020 -0.411 C4 C5 #12 C6 37 37 37 0 119.475 -0.502 0.025 0.013 -0.411 C6 C5 #12 C4 37 37 37 0 119.475 -0.502 0.022 0.011 -0.411 C4 C5 #12 H5 37 37 5 0 120.951 0.380 0.025 0.006 0.250 H5 C5 #12 C4 5 37 37 0 120.951 0.380 0.004 0.001 0.279 C6 C5 #12 H5 37 37 5 0 119.573 -0.998 0.022 -0.014 0.250 H5 C5 #12 C6 5 37 37 0 119.573 -0.998 0.004 -0.003 0.279 C5 C6 #13 C7 37 37 37 0 119.797 -0.180 0.022 0.004 -0.411 C7 C6 #13 C5 37 37 37 0 119.797 -0.180 0.022 0.004 -0.411 C5 C6 #13 H6 37 37 5 0 119.593 -0.978 0.022 -0.014 0.250 H6 C6 #13 C5 5 37 37 0 119.593 -0.978 0.003 -0.002 0.279 C7 C6 #13 H6 37 37 5 0 120.610 0.039 0.022 0.001 0.250 H6 C6 #13 C7 5 37 37 0 120.610 0.039 0.003 0.000 0.279 BR1 C7 #14 C6 13 37 37 0 119.681 1.564 0.000 -0.001 0.500 C6 C7 #14 BR1 37 37 13 0 119.681 1.564 0.022 0.025 0.300 BR1 C7 #14 C8 13 37 37 0 119.633 1.516 0.000 -0.001 0.500 C8 C7 #14 BR1 37 37 13 0 119.633 1.516 0.022 0.025 0.300 C6 C7 #14 C8 37 37 37 0 120.686 0.709 0.022 -0.016 -0.411 C8 C7 #14 C6 37 37 37 0 120.686 0.709 0.022 -0.016 -0.411 C7 C8 #15 C9 37 37 37 0 119.776 -0.201 0.022 0.005 -0.411 C9 C8 #15 C7 37 37 37 0 119.776 -0.201 0.022 0.005 -0.411 C7 C8 #15 H8 37 37 5 0 120.557 -0.014 0.022 0.000 0.250 H8 C8 #15 C7 5 37 37 0 120.557 -0.014 0.003 0.000 0.279 C9 C8 #15 H8 37 37 5 0 119.667 -0.904 0.022 -0.013 0.250 H8 C8 #15 C9 5 37 37 0 119.667 -0.904 0.003 -0.002 0.279 C4 C9 #16 C8 37 37 37 0 119.487 -0.489 0.025 0.013 -0.411 C8 C9 #16 C4 37 37 37 0 119.487 -0.489 0.022 0.011 -0.411 C4 C9 #16 H9 37 37 5 0 120.986 0.415 0.025 0.007 0.250 H9 C9 #16 C4 5 37 37 0 120.986 0.415 0.004 0.001 0.279 C8 C9 #16 H9 37 37 5 0 119.525 -1.046 0.022 -0.014 0.250 H9 C9 #16 C8 5 37 37 0 119.525 -1.046 0.004 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0214 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 N1 C2 H1 #17 18 43 20 28 26.224 0.000 0.000 S2 N1 H1 C2 #9 18 43 28 20 -22.854 0.000 0.000 C2 N1 H1 S2 #3 20 43 28 18 24.120 0.000 0.000 S1 C1 O1 C2 #9 15 3 7 20 -1.576 0.007 0.130 S1 C1 C2 O1 #4 15 3 20 7 1.246 0.004 0.130 O1 C1 C2 S1 #2 7 3 20 15 -1.831 0.010 0.130 S2 C4 C5 C9 #16 18 37 37 37 -1.638 0.002 0.035 S2 C4 C9 C5 #12 18 37 37 37 1.646 0.002 0.035 C5 C4 C9 S2 #3 37 37 37 18 -1.661 0.002 0.035 C4 C5 C6 H5 #21 37 37 37 5 -0.212 0.000 0.015 C4 C5 H5 C6 #13 37 37 5 37 0.215 0.000 0.015 C6 C5 H5 C4 #11 37 37 5 37 -0.212 0.000 0.015 C5 C6 C7 H6 #22 37 37 37 5 -0.100 0.000 0.015 C5 C6 H6 C7 #14 37 37 5 37 0.099 0.000 0.015 C7 C6 H6 C5 #12 37 37 5 37 -0.100 0.000 0.015 BR1 C7 C6 C8 #15 13 37 37 37 0.310 0.000 0.035 BR1 C7 C8 C6 #13 13 37 37 37 -0.310 0.000 0.035 C6 C7 C8 BR1 #1 37 37 37 13 0.313 0.000 0.035 C7 C8 C9 H8 #23 37 37 37 5 0.232 0.000 0.015 C7 C8 H8 C9 #16 37 37 5 37 -0.234 0.000 0.015 C9 C8 H8 C7 #14 37 37 5 37 0.232 0.000 0.015 C4 C9 C8 H9 #24 37 37 37 5 -0.248 0.000 0.015 C4 C9 H9 C8 #15 37 37 5 37 0.252 0.000 0.015 C8 C9 H9 C4 #11 37 37 5 37 -0.248 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0277 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C7 #14 C6 #13 C5 13 37 37 37 0 -179.952 0.000 0.000 7.000 0.000 BR1 C7 #14 C6 #13 H6 13 37 37 5 0 0.164 0.000 0.000 7.000 0.000 BR1 C7 #14 C8 #15 C9 13 37 37 37 0 -179.985 0.000 0.000 7.000 0.000 BR1 C7 #14 C8 #15 H8 13 37 37 5 0 0.285 0.000 0.000 7.000 0.000 S1 C1 #8 C2 #9 N1 15 3 20 43 0 -141.041 -0.218 0.000 0.000 -0.300 S1 C1 #8 C2 #9 C3 15 3 20 20 4 -21.239 -0.216 0.000 0.000 -0.300 S1 C1 #8 C2 #9 H2 15 3 20 5 0 91.983 -0.166 0.000 0.000 -0.300 S1 C3 #10 C2 #9 N1 15 20 20 43 0 141.298 0.144 0.000 0.000 0.200 S1 C3 #10 C2 #9 C1 15 20 20 3 4 20.041 0.000 0.000 0.000 0.000 S1 C3 #10 C2 #9 H2 15 20 20 5 0 -92.608 0.114 0.000 0.000 0.200 S2 N1 #7 C2 #9 C1 18 43 20 3 0 -100.844 0.228 0.000 0.000 0.297 S2 N1 #7 C2 #9 C3 18 43 20 20 0 154.267 0.116 0.000 0.000 0.297 S2 N1 #7 C2 #9 H2 18 43 20 5 0 26.979 0.172 0.000 0.000 0.297 S2 C4 #11 C5 #12 C6 18 37 37 37 0 179.571 0.000 0.000 7.000 0.000 S2 C4 #11 C5 #12 H5 18 37 37 5 0 -0.676 0.001 0.000 7.000 0.000 S2 C4 #11 C9 #16 C8 18 37 37 37 0 -179.500 0.001 0.000 7.000 0.000 S2 C4 #11 C9 #16 H9 18 37 37 5 0 0.211 0.000 0.000 7.000 0.000 O1 C1 #8 S1 #2 C3 7 3 15 20 0 -159.884 0.168 0.000 1.423 0.000 O1 C1 #8 C2 #9 N1 7 3 20 43 0 37.122 0.273 0.000 0.400 0.400 O1 C1 #8 C2 #9 C3 7 3 20 20 0 156.923 0.000 0.000 0.000 0.000 O1 C1 #8 C2 #9 H2 7 3 20 5 0 -89.854 -0.065 0.000 0.000 -0.131 O2 S2 #3 N1 #7 C2 32 18 43 20 0 -61.157 0.000 0.000 0.000 0.350 O2 S2 #3 N1 #7 H1 32 18 43 28 0 147.147 0.143 0.528 0.342 0.000 O2 S2 #3 C4 #11 C5 32 18 37 37 0 -166.011 -0.137 -0.173 -0.965 -0.610 O2 S2 #3 C4 #11 C9 32 18 37 37 0 12.101 -0.764 -0.173 -0.965 -0.610 O3 S2 #3 N1 #7 C2 32 18 43 20 0 166.629 0.041 0.000 0.000 0.350 O3 S2 #3 N1 #7 H1 32 18 43 28 0 14.932 0.542 0.528 0.342 0.000 O3 S2 #3 C4 #11 C5 32 18 37 37 0 -31.340 -0.705 -0.173 -0.965 -0.610 O3 S2 #3 C4 #11 C9 32 18 37 37 0 146.772 -0.660 -0.173 -0.965 -0.610 N1 S2 #3 C4 #11 C5 43 18 37 37 0 80.793 -1.664 0.228 -1.741 -0.371 N1 S2 #3 C4 #11 C9 43 18 37 37 0 -101.096 -1.872 0.228 -1.741 -0.371 N1 C2 #9 C3 #10 H31 43 20 20 5 0 24.636 0.128 0.000 0.000 0.200 N1 C2 #9 C3 #10 H32 43 20 20 5 0 -100.393 0.152 0.000 0.000 0.200 C1 S1 #2 C3 #10 C2 3 15 20 20 4 -18.643 0.262 0.000 0.000 0.336 C1 S1 #2 C3 #10 H31 3 15 20 5 0 98.868 0.243 0.000 0.000 0.336 C1 S1 #2 C3 #10 H32 3 15 20 5 0 -136.270 0.279 0.000 0.000 0.336 C1 C2 #9 N1 #7 H1 3 20 43 28 0 49.230 0.023 0.000 0.000 0.297 C1 C2 #9 C3 #10 H31 3 20 20 5 0 -96.621 0.056 0.000 0.000 0.083 C1 C2 #9 C3 #10 H32 3 20 20 5 0 138.350 0.065 0.000 0.000 0.083 C2 N1 #7 S2 #3 C4 20 43 18 37 0 53.017 0.012 0.000 0.000 0.350 C2 C1 #8 S1 #2 C3 20 3 15 20 4 18.534 0.144 0.000 1.423 0.000 C3 C2 #9 N1 #7 H1 20 20 43 28 0 -55.659 0.004 0.000 0.000 0.297 C4 S2 #3 N1 #7 H1 37 18 43 28 0 -98.679 -3.951 -2.014 -1.646 -2.068 C4 C5 #12 C6 #13 C7 37 37 37 37 0 -0.607 0.001 0.000 7.000 0.000 C4 C5 #12 C6 #13 H6 37 37 37 5 0 179.279 0.001 0.000 7.000 0.000 C4 C9 #16 C8 #15 C7 37 37 37 37 0 0.482 0.000 0.000 7.000 0.000 C4 C9 #16 C8 #15 H8 37 37 37 5 0 -179.785 0.000 0.000 7.000 0.000 C5 C4 #11 C9 #16 C8 37 37 37 37 0 -1.415 0.004 0.000 7.000 0.000 C5 C4 #11 C9 #16 H9 37 37 37 5 0 178.295 0.006 0.000 7.000 0.000 C5 C6 #13 C7 #14 C8 37 37 37 37 0 -0.313 0.000 0.000 7.000 0.000 C6 C5 #12 C4 #11 C9 37 37 37 37 0 1.477 0.005 0.000 7.000 0.000 C6 C7 #14 C8 #15 C9 37 37 37 37 0 0.375 0.000 0.000 7.000 0.000 C6 C7 #14 C8 #15 H8 37 37 37 5 0 -179.355 0.001 0.000 7.000 0.000 C7 C6 #13 C5 #12 H5 37 37 37 5 0 179.637 0.000 0.000 7.000 0.000 C7 C8 #15 C9 #16 H9 37 37 37 5 0 -179.233 0.001 0.000 7.000 0.000 C8 C7 #14 C6 #13 H6 37 37 37 5 0 179.803 0.000 0.000 7.000 0.000 C9 C4 #11 C5 #12 H5 37 37 37 5 0 -178.769 0.003 0.000 7.000 0.000 H1 N1 #7 C2 #9 H2 28 43 20 5 0 177.053 0.002 0.000 0.000 0.297 H2 C2 #9 C3 #10 H31 5 20 20 5 0 150.730 0.204 0.000 0.000 0.424 H2 C2 #9 C3 #10 H32 5 20 20 5 0 25.701 0.259 0.000 0.000 0.424 H5 C5 #12 C6 #13 H6 5 37 37 5 0 -0.478 0.000 0.000 7.000 0.000 H8 C8 #15 C9 #16 H9 5 37 37 5 0 0.500 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -6.6191 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -23.720 15.425 39.904 -24.480 -30.673 -8.472 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #3 S1 #2 5.196 -0.112 0.016 -0.128 -32.794 4.203 0.258 O1 #4 S2 #3 4.175 -0.100 0.036 -0.137 -64.822 3.784 0.130 N1 #7 S1 #2 3.752 -0.037 0.474 -0.511 20.284 4.162 0.130 N1 #7 O1 #4 3.267 0.021 0.345 -0.324 37.022 3.717 0.070 C1 #8 S2 #3 3.843 -0.127 0.217 -0.345 60.911 3.990 0.135 C2 #9 O2 #5 3.256 0.079 0.453 -0.374 -17.629 3.795 0.069 C2 #9 O3 #6 3.933 -0.066 0.044 -0.109 -14.633 3.795 0.069 C3 #10 S2 #3 4.151 -0.125 0.075 -0.200 18.614 3.968 0.135 C3 #10 O1 #4 3.383 -0.021 0.238 -0.259 -8.974 3.747 0.067 C4 #11 BR1 #1 4.668 -0.129 0.050 -0.179 0.070 4.265 0.162 C4 #11 O1 #4 3.508 -0.010 0.239 -0.249 0.479 3.916 0.061 C4 #11 C1 #8 3.630 0.005 0.299 -0.293 -0.534 4.095 0.067 C4 #11 C2 #9 3.254 0.407 0.980 -0.572 -0.244 4.075 0.067 C5 #12 BR1 #1 4.159 -0.158 0.222 -0.381 0.985 4.265 0.162 C5 #12 O1 #4 3.432 0.024 0.311 -0.287 8.154 3.916 0.061 C5 #12 O2 #5 3.887 -0.064 0.080 -0.144 6.168 3.955 0.064 C5 #12 O3 #6 2.997 0.873 1.649 -0.776 7.969 3.955 0.064 C5 #12 N1 #7 3.401 0.154 0.580 -0.426 9.365 4.055 0.068 C5 #12 C1 #8 3.951 -0.064 0.105 -0.169 -8.192 4.095 0.067 C5 #12 C2 #9 4.013 -0.066 0.081 -0.147 -4.413 4.075 0.067 C6 #13 S2 #3 4.044 -0.133 0.159 -0.292 -13.204 4.100 0.133 C6 #13 O1 #4 3.761 -0.057 0.101 -0.158 7.449 3.916 0.061 C6 #13 O3 #6 4.364 -0.050 0.018 -0.067 7.335 3.955 0.064 C6 #13 N1 #7 4.633 -0.045 0.012 -0.057 9.201 4.055 0.068 C6 #13 C1 #8 4.557 -0.050 0.017 -0.066 -7.114 4.095 0.067 C7 #14 S2 #3 4.551 -0.100 0.034 -0.134 11.592 4.100 0.133 C7 #14 O1 #4 4.137 -0.055 0.030 -0.085 -5.018 3.916 0.061 C7 #14 C4 #11 2.778 4.198 6.122 -1.924 -0.088 4.193 0.068 C8 #15 S2 #3 4.049 -0.133 0.157 -0.290 -13.189 4.100 0.133 C8 #15 O1 #4 4.224 -0.051 0.023 -0.074 6.643 3.916 0.061 C8 #15 O2 #5 4.333 -0.051 0.020 -0.071 7.387 3.955 0.064 C8 #15 C1 #8 4.618 -0.047 0.014 -0.061 -7.021 4.095 0.067 C8 #15 C2 #9 4.706 -0.042 0.010 -0.052 -3.770 4.075 0.067 C8 #15 C5 #12 2.802 3.865 5.688 -1.823 1.965 4.193 0.068 C9 #16 BR1 #1 4.159 -0.158 0.223 -0.381 0.985 4.265 0.162 C9 #16 O1 #4 3.933 -0.061 0.057 -0.118 7.128 3.916 0.061 C9 #16 O2 #5 2.943 1.111 1.983 -0.872 8.114 3.955 0.064 C9 #16 O3 #6 3.831 -0.062 0.097 -0.159 6.257 3.955 0.064 C9 #16 N1 #7 3.608 -0.001 0.290 -0.291 8.835 4.055 0.068 C9 #16 C1 #8 4.020 -0.066 0.085 -0.151 -8.054 4.095 0.067 C9 #16 C2 #9 3.700 -0.027 0.222 -0.250 -4.782 4.075 0.067 C9 #16 C6 #13 2.801 3.870 5.695 -1.825 1.965 4.193 0.068 H1 #17 O3 #6 2.510 -0.019 0.017 -0.036 -26.559 2.494 0.019 H1 #17 C1 #8 2.906 0.008 0.158 -0.150 23.284 3.299 0.033 H1 #17 C3 #10 2.904 0.003 0.148 -0.145 7.685 3.276 0.033 H1 #17 C4 #11 3.222 -0.027 0.063 -0.090 -0.288 3.403 0.031 H1 #17 C5 #12 3.543 -0.029 0.019 -0.048 -5.822 3.403 0.031 H2 #18 S1 #2 2.921 0.776 1.382 -0.606 0.000 3.929 0.044 H2 #18 S2 #3 2.907 0.337 0.807 -0.469 0.000 3.643 0.054 H2 #18 O1 #4 3.137 -0.033 0.064 -0.097 0.000 3.280 0.036 H2 #18 O2 #5 2.888 0.040 0.227 -0.187 0.000 3.368 0.034 H2 #18 C4 #11 3.192 0.051 0.202 -0.151 0.000 3.793 0.025 H2 #18 C9 #16 3.235 0.035 0.173 -0.138 0.000 3.793 0.025 H31 #19 N1 #7 2.736 0.336 0.665 -0.329 0.000 3.563 0.030 H31 #19 C1 #8 2.795 0.301 0.601 -0.300 0.000 3.633 0.027 H31 #19 H1 #17 2.675 -0.020 0.036 -0.056 0.000 2.792 0.021 H31 #19 H2 #18 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022 H32 #20 N1 #7 3.225 -0.011 0.103 -0.114 0.000 3.563 0.030 H32 #20 C1 #8 3.126 0.028 0.174 -0.146 0.000 3.633 0.027 H32 #20 H2 #18 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H5 #21 S2 #3 2.893 0.365 0.849 -0.484 18.368 3.643 0.054 H5 #21 O3 #6 2.671 0.237 0.547 -0.310 -11.899 3.368 0.034 H5 #21 N1 #7 3.386 -0.026 0.057 -0.083 -12.539 3.563 0.030 H5 #21 C7 #14 3.399 -0.004 0.096 -0.100 1.202 3.793 0.025 H5 #21 C8 #15 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025 H5 #21 C9 #16 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025 H6 #22 BR1 #1 2.971 0.693 1.332 -0.639 -1.373 3.900 0.055 H6 #22 C4 #11 3.399 -0.004 0.096 -0.101 -0.097 3.793 0.025 H6 #22 C8 #15 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H6 #22 C9 #16 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025 H6 #22 H5 #21 2.470 0.060 0.203 -0.143 2.224 2.970 0.022 H8 #23 BR1 #1 2.969 0.699 1.341 -0.642 -1.374 3.900 0.055 H8 #23 C4 #11 3.399 -0.004 0.096 -0.100 -0.097 3.793 0.025 H8 #23 C5 #12 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025 H8 #23 C6 #13 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025 H9 #24 S2 #3 2.905 0.340 0.811 -0.471 18.291 3.643 0.054 H9 #24 O2 #5 2.550 0.473 0.891 -0.418 -12.454 3.368 0.034 H9 #24 N1 #7 3.752 -0.027 0.015 -0.042 -11.334 3.563 0.030 H9 #24 C2 #9 3.720 -0.027 0.018 -0.045 4.757 3.599 0.028 H9 #24 C5 #12 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H9 #24 C6 #13 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025 H9 #24 C7 #14 3.399 -0.004 0.096 -0.100 1.202 3.793 0.025 H9 #24 H2 #18 2.987 -0.022 0.020 -0.042 0.000 2.970 0.022 H9 #24 H8 #23 2.470 0.059 0.202 -0.143 2.223 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS(DIMETHYLAMMONIUM) (3,4-BIS(DICYANOMETHYLENE)-1-CYCLOBUT 981051405 New Structure Name/Conformational Index: BEVJER10 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CE4R C2 #2 CE4R C3 #3 C=C C4 #4 CSP N5 #5 NSP C6 #6 CSP N7 #7 NSP C8 #8 C=C C9 #9 CSP N10 #10 NSP C11 #11 CSP N12 #12 NSP C1B #13 CE4R C2B #14 CE4R C3B #15 C=C C8B #16 C=C C4B #17 CSP C6B #18 CSP C9B #19 CSP C11B #20 CSP N5B #21 NSP N7B #22 NSP N10B #23 NSP N12B #24 NSP OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 30 C2 #2 30 C3 #3 2 C4 #4 4 N5 #5 42 C6 #6 4 N7 #7 42 C8 #8 2 C9 #9 4 N10 #10 42 C11 #11 4 N12 #12 42 C1B #13 30 C2B #14 30 C3B #15 2 C8B #16 2 C4B #17 4 C6B #18 4 C9B #19 4 C11B #20 4 N5B #21 42 N7B #22 42 N10B #23 42 N12B #24 42 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N10 #10 0.000 C11 #11 0.000 N12 #12 0.000 C1B #13 0.000 C2B #14 0.000 C3B #15 0.000 C8B #16 0.000 C4B #17 0.000 C6B #18 0.000 C9B #19 0.000 C11B #20 0.000 N5B #21 0.000 N7B #22 0.000 N10B #23 0.000 N12B #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.031 C2 #2 -0.031 C3 #3 0.161 C4 #4 0.492 N5 #5 -0.557 C6 #6 0.492 N7 #7 -0.557 C8 #8 0.161 C9 #9 0.492 N10 #10 -0.557 C11 #11 0.492 N12 #12 -0.557 C1B #13 -0.031 C2B #14 -0.031 C3B #15 0.161 C8B #16 0.161 C4B #17 0.492 C6B #18 0.492 C9B #19 0.492 C11B #20 0.492 N5B #21 -0.557 N7B #22 -0.557 N10B #23 -0.557 N12B #24 -0.557 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 18.75346 Bond Stretching 3.63916 Angle Bending 20.30519 Out-of-Plane Bending 0.34488 Stretch-Bend -1.74648 Bond Torsion Rotatable Bonds 1.98187 Ring Bonds 8.55155 Total Torsion 10.53342 Nonbonded vdW Repulsion 42.92602 vdW Attraction -33.65215 Net vdW 9.27387 Electrostatic -23.59657 RMS gradient = 7.27E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 30 30 1 1.461 1.428 0.033 0.385 5.355 C1 #1 C3 #3 30 2 0 1.357 1.331 0.026 0.365 8.166 C1 #1 C1B #13 30 30 1 1.461 1.428 0.033 0.384 5.355 C2 #2 C8 #8 30 2 0 1.357 1.331 0.026 0.365 8.166 C2 #2 C2B #14 30 30 1 1.461 1.428 0.033 0.384 5.355 C3 #3 C4 #4 2 4 1 1.429 1.415 0.014 0.079 5.657 C3 #3 C6 #6 2 4 1 1.429 1.415 0.014 0.078 5.657 C4 #4 N5 #5 4 42 0 1.159 1.160 -0.001 0.002 16.582 C6 #6 N7 #7 4 42 0 1.159 1.160 -0.001 0.001 16.582 C8 #8 C9 #9 2 4 1 1.429 1.415 0.014 0.079 5.657 C8 #8 C11 #11 2 4 1 1.429 1.415 0.014 0.078 5.657 C9 #9 N10 #10 4 42 0 1.159 1.160 -0.001 0.002 16.582 C11 #11 N12 #12 4 42 0 1.159 1.160 -0.001 0.001 16.582 C1B #13 C2B #14 30 30 1 1.461 1.428 0.033 0.385 5.355 C1B #13 C3B #15 30 2 0 1.357 1.331 0.026 0.365 8.166 C2B #14 C8B #16 30 2 0 1.357 1.331 0.026 0.365 8.166 C3B #15 C4B #17 2 4 1 1.429 1.415 0.014 0.079 5.657 C3B #15 C6B #18 2 4 1 1.429 1.415 0.014 0.078 5.657 C8B #16 C9B #19 2 4 1 1.429 1.415 0.014 0.079 5.657 C8B #16 C11B #20 2 4 1 1.429 1.415 0.014 0.078 5.657 C4B #17 N5B #21 4 42 0 1.159 1.160 -0.001 0.002 16.582 C6B #18 N7B #22 4 42 0 1.159 1.160 -0.001 0.001 16.582 C9B #19 N10B #23 4 42 0 1.159 1.160 -0.001 0.002 16.582 C11B #20 N12B #24 4 42 0 1.159 1.160 -0.001 0.001 16.582 TOTAL BOND STRAIN ENERGY = 3.6392 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 30 30 2 1 136.650 132.225 4.425 0.312 0.751 C2 C1 #1 C1B 30 30 30 8 86.473 93.732 -7.259 1.493 1.230 C3 C1 #1 C1B 2 30 30 1 136.653 132.225 4.428 0.313 0.751 C1 C2 #2 C8 30 30 2 1 136.651 132.225 4.426 0.313 0.751 C1 C2 #2 C2B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230 C8 C2 #2 C2B 2 30 30 1 136.652 132.225 4.427 0.313 0.751 C1 C3 #3 C4 30 2 4 1 122.733 126.938 -4.205 0.327 0.819 C1 C3 #3 C6 30 2 4 1 122.733 126.938 -4.205 0.327 0.819 C4 C3 #3 C6 4 2 4 2 113.979 124.158 -10.179 2.024 0.832 C3 C4 #4 N5 2 4 42 1 176.328 180.000 -3.672 0.140 0.474 C3 C6 #6 N7 2 4 42 1 176.326 180.000 -3.674 0.140 0.474 C2 C8 #8 C9 30 2 4 1 122.733 126.938 -4.205 0.327 0.819 C2 C8 #8 C11 30 2 4 1 122.735 126.938 -4.203 0.326 0.819 C9 C8 #8 C11 4 2 4 2 113.977 124.158 -10.181 2.025 0.832 C8 C9 #9 N10 2 4 42 1 176.324 180.000 -3.676 0.140 0.474 C8 C11 #11 N12 2 4 42 1 176.327 180.000 -3.673 0.140 0.474 C1 C1B #13 C2B 30 30 30 8 86.473 93.732 -7.259 1.493 1.230 C1 C1B #13 C3B 30 30 2 1 136.653 132.225 4.428 0.313 0.751 C2B C1B #13 C3B 30 30 2 1 136.650 132.225 4.425 0.312 0.751 C2 C2B #14 C1B 30 30 30 8 86.474 93.732 -7.258 1.493 1.230 C2 C2B #14 C8B 30 30 2 1 136.652 132.225 4.427 0.313 0.751 C1B C2B #14 C8B 30 30 2 1 136.651 132.225 4.426 0.313 0.751 C1B C3B #15 C4B 30 2 4 1 122.733 126.938 -4.205 0.327 0.819 C1B C3B #15 C6B 30 2 4 1 122.732 126.938 -4.206 0.327 0.819 C4B C3B #15 C6B 4 2 4 2 113.979 124.158 -10.179 2.024 0.832 C2B C8B #16 C9B 30 2 4 1 122.733 126.938 -4.205 0.327 0.819 C2B C8B #16 C11B 30 2 4 1 122.735 126.938 -4.203 0.326 0.819 C9B C8B #16 C11B 4 2 4 2 113.977 124.158 -10.181 2.025 0.832 C3B C4B #17 N5B 2 4 42 1 176.328 180.000 -3.672 0.140 0.474 C3B C6B #18 N7B 2 4 42 1 176.326 180.000 -3.674 0.140 0.474 C8B C9B #19 N10B 2 4 42 1 176.324 180.000 -3.676 0.140 0.474 C8B C11B #20 N12B 2 4 42 1 176.327 180.000 -3.673 0.140 0.474 TOTAL ANGLE STRAIN ENERGY = 20.3052 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 30 30 2 2 136.650 4.425 0.033 0.109 0.300 C3 C1 #1 C2 2 30 30 2 136.650 4.425 0.026 0.085 0.300 C2 C1 #1 C1B 30 30 30 11 86.473 -7.259 0.033 -0.179 0.300 C1B C1 #1 C2 30 30 30 11 86.473 -7.259 0.033 -0.178 0.300 C3 C1 #1 C1B 2 30 30 2 136.653 4.428 0.026 0.085 0.300 C1B C1 #1 C3 30 30 2 2 136.653 4.428 0.033 0.109 0.300 C1 C2 #2 C8 30 30 2 2 136.651 4.426 0.033 0.109 0.300 C8 C2 #2 C1 2 30 30 2 136.651 4.426 0.026 0.085 0.300 C1 C2 #2 C2B 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300 C2B C2 #2 C1 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300 C8 C2 #2 C2B 2 30 30 2 136.652 4.427 0.026 0.085 0.300 C2B C2 #2 C8 30 30 2 2 136.652 4.427 0.033 0.109 0.300 C1 C3 #3 C4 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300 C4 C3 #3 C1 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300 C1 C3 #3 C6 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300 C6 C3 #3 C1 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300 C4 C3 #3 C6 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300 C6 C3 #3 C4 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300 C2 C8 #8 C9 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300 C9 C8 #8 C2 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300 C2 C8 #8 C11 30 2 4 1 122.735 -4.203 0.026 -0.081 0.300 C11 C8 #8 C2 4 2 30 1 122.735 -4.203 0.014 -0.045 0.300 C9 C8 #8 C11 4 2 4 3 113.977 -10.181 0.014 -0.109 0.300 C11 C8 #8 C9 4 2 4 3 113.977 -10.181 0.014 -0.108 0.300 C1 C1B #13 C2B 30 30 30 11 86.473 -7.259 0.033 -0.178 0.300 C2B C1B #13 C1 30 30 30 11 86.473 -7.259 0.033 -0.179 0.300 C1 C1B #13 C3B 30 30 2 2 136.653 4.428 0.033 0.109 0.300 C3B C1B #13 C1 2 30 30 2 136.653 4.428 0.026 0.085 0.300 C2B C1B #13 C3B 30 30 2 2 136.650 4.425 0.033 0.109 0.300 C3B C1B #13 C2B 2 30 30 2 136.650 4.425 0.026 0.085 0.300 C2 C2B #14 C1B 30 30 30 11 86.474 -7.258 0.033 -0.178 0.300 C1B C2B #14 C2 30 30 30 11 86.474 -7.258 0.033 -0.179 0.300 C2 C2B #14 C8B 30 30 2 2 136.652 4.427 0.033 0.109 0.300 C8B C2B #14 C2 2 30 30 2 136.652 4.427 0.026 0.085 0.300 C1B C2B #14 C8B 30 30 2 2 136.651 4.426 0.033 0.109 0.300 C8B C2B #14 C1B 2 30 30 2 136.651 4.426 0.026 0.085 0.300 C1B C3B #15 C4B 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300 C4B C3B #15 C1B 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300 C1B C3B #15 C6B 30 2 4 1 122.732 -4.206 0.026 -0.081 0.300 C6B C3B #15 C1B 4 2 30 1 122.732 -4.206 0.014 -0.045 0.300 C4B C3B #15 C6B 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300 C6B C3B #15 C4B 4 2 4 3 113.979 -10.179 0.014 -0.108 0.300 C2B C8B #16 C9B 30 2 4 1 122.733 -4.205 0.026 -0.081 0.300 C9B C8B #16 C2B 4 2 30 1 122.733 -4.205 0.014 -0.045 0.300 C2B C8B #16 C11B 30 2 4 1 122.735 -4.203 0.026 -0.081 0.300 C11B C8B #16 C2B 4 2 30 1 122.735 -4.203 0.014 -0.045 0.300 C9B C8B #16 C11B 4 2 4 3 113.977 -10.181 0.014 -0.109 0.300 C11B C8B #16 C9B 4 2 4 3 113.977 -10.181 0.014 -0.108 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -1.7465 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C3 C1B #13 30 30 2 30 -5.051 0.006 0.010 C2 C1 C1B C3 #3 30 30 30 2 3.471 0.003 0.010 C3 C1 C1B C2 #2 2 30 30 30 -5.051 0.006 0.010 C1 C2 C8 C2B #14 30 30 2 30 -5.051 0.006 0.010 C1 C2 C2B C8 #8 30 30 30 2 3.471 0.003 0.010 C8 C2 C2B C1 #1 2 30 30 30 -5.051 0.006 0.010 C1 C3 C4 C6 #6 30 2 4 4 -7.616 0.025 0.020 C1 C3 C6 C4 #4 30 2 4 4 7.616 0.025 0.020 C4 C3 C6 C1 #1 4 2 4 30 -7.009 0.022 0.020 C2 C8 C9 C11 #11 30 2 4 4 -7.615 0.025 0.020 C2 C8 C11 C9 #9 30 2 4 4 7.615 0.025 0.020 C9 C8 C11 C2 #2 4 2 4 30 -7.008 0.022 0.020 C1 C1B C2B C3B #15 30 30 30 2 -3.471 0.003 0.010 C1 C1B C3B C2B #14 30 30 2 30 5.051 0.006 0.010 C2B C1B C3B C1 #1 30 30 2 30 -5.051 0.006 0.010 C2 C2B C1B C8B #16 30 30 30 2 -3.471 0.003 0.010 C2 C2B C8B C1B #13 30 30 2 30 5.051 0.006 0.010 C1B C2B C8B C2 #2 30 30 2 30 -5.051 0.006 0.010 C1B C3B C4B C6B #18 30 2 4 4 -7.616 0.025 0.020 C1B C3B C6B C4B #17 30 2 4 4 7.616 0.025 0.020 C4B C3B C6B C1B #13 4 2 4 30 -7.008 0.022 0.020 C2B C8B C9B C11B #20 30 2 4 4 -7.615 0.025 0.020 C2B C8B C11B C9B #19 30 2 4 4 7.615 0.025 0.020 C9B C8B C11B C2B #14 4 2 4 30 -7.008 0.022 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3449 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C8 #8 C9 30 30 2 4 0 0.847 0.003 0.000 12.000 0.000 C1 C2 #2 C8 #8 C11 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000 C1 C2 #2 C2B #14 C1B 30 30 30 30 4 -27.858 0.393 0.000 1.800 0.000 C1 C2 #2 C2B #14 C8B 30 30 30 2 1 147.081 0.532 0.000 1.800 0.000 C1 C1B #13 C2B #14 C2 30 30 30 30 4 27.859 0.393 0.000 1.800 0.000 C1 C1B #13 C2B #14 C8B 30 30 30 2 1 -147.081 0.532 0.000 1.800 0.000 C1 C1B #13 C3B #15 C4B 30 30 2 4 0 -171.783 0.245 0.000 12.000 0.000 C1 C1B #13 C3B #15 C6B 30 30 2 4 0 -0.848 0.003 0.000 12.000 0.000 C2 C1 #1 C3 #3 C4 30 30 2 4 0 0.848 0.003 0.000 12.000 0.000 C2 C1 #1 C3 #3 C6 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000 C2 C1 #1 C1B #13 C2B 30 30 30 30 4 -27.858 0.393 0.000 1.800 0.000 C2 C1 #1 C1B #13 C3B 30 30 30 2 1 147.082 0.532 0.000 1.800 0.000 C2 C2B #14 C1B #13 C3B 30 30 30 2 1 -147.081 0.532 0.000 1.800 0.000 C2 C2B #14 C8B #16 C9B 30 30 2 4 0 -171.784 0.245 0.000 12.000 0.000 C2 C2B #14 C8B #16 C11B 30 30 2 4 0 -0.848 0.003 0.000 12.000 0.000 C3 C1 #1 C2 #2 C8 2 30 30 2 1 37.979 0.682 0.000 1.800 0.000 C3 C1 #1 C2 #2 C2B 2 30 30 30 1 -147.081 0.532 0.000 1.800 0.000 C3 C1 #1 C1B #13 C2B 2 30 30 30 1 147.082 0.532 0.000 1.800 0.000 C3 C1 #1 C1B #13 C3B 2 30 30 2 1 -37.979 0.682 0.000 1.800 0.000 C4 C3 #3 C1 #1 C1B 4 2 30 30 0 -171.783 0.245 0.000 12.000 0.000 C6 C3 #3 C1 #1 C1B 4 2 30 30 0 -0.848 0.003 0.000 12.000 0.000 C8 C2 #2 C1 #1 C1B 2 30 30 30 1 -147.081 0.532 0.000 1.800 0.000 C8 C2 #2 C2B #14 C1B 2 30 30 30 1 147.081 0.532 0.000 1.800 0.000 C8 C2 #2 C2B #14 C8B 2 30 30 2 1 -37.979 0.682 0.000 1.800 0.000 C9 C8 #8 C2 #2 C2B 4 2 30 30 0 -171.784 0.245 0.000 12.000 0.000 C11 C8 #8 C2 #2 C2B 4 2 30 30 0 -0.848 0.003 0.000 12.000 0.000 C1B C1 #1 C2 #2 C2B 30 30 30 30 4 27.859 0.393 0.000 1.800 0.000 C1B C2B #14 C8B #16 C9B 30 30 2 4 0 0.847 0.003 0.000 12.000 0.000 C1B C2B #14 C8B #16 C11B 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000 C2B C1B #13 C3B #15 C4B 30 30 2 4 0 0.848 0.003 0.000 12.000 0.000 C2B C1B #13 C3B #15 C6B 30 30 2 4 0 171.783 0.245 0.000 12.000 0.000 C3B C1B #13 C2B #14 C8B 2 30 30 2 1 37.979 0.682 0.000 1.800 0.000 TOTAL TORSION STRAIN ENERGY = 10.5334 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -12.341 9.274 42.926 -33.652 -23.597 1.982 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C2 #2 3.198 0.789 1.550 -0.761 -1.170 4.174 0.068 N5 #5 C1 #1 3.497 0.064 0.420 -0.356 1.213 4.055 0.068 N5 #5 C2 #2 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068 C6 #6 C2 #2 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068 C6 #6 N5 #5 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068 N7 #7 C1 #1 3.497 0.064 0.420 -0.356 1.213 4.055 0.068 N7 #7 C4 #4 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068 N7 #7 N5 #5 4.373 -0.051 0.016 -0.067 23.303 3.890 0.072 C8 #8 C3 #3 3.487 0.188 0.638 -0.450 1.825 4.193 0.068 C8 #8 C4 #4 3.601 0.063 0.417 -0.354 7.206 4.174 0.068 C8 #8 N5 #5 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068 C9 #9 C1 #1 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068 C9 #9 C3 #3 3.601 0.063 0.417 -0.354 7.206 4.174 0.068 C9 #9 C4 #4 3.296 0.462 1.070 -0.608 24.031 4.154 0.068 C9 #9 N5 #5 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068 N10 #10 C1 #1 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068 N10 #10 C2 #2 3.497 0.064 0.420 -0.356 1.213 4.055 0.068 N10 #10 C3 #3 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068 N10 #10 C4 #4 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068 N10 #10 N5 #5 3.415 0.024 0.361 -0.337 29.740 3.890 0.072 C11 #11 C1 #1 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068 C11 #11 N10 #10 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068 N12 #12 C2 #2 3.497 0.064 0.420 -0.356 1.213 4.055 0.068 N12 #12 C9 #9 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068 N12 #12 N10 #10 4.373 -0.051 0.016 -0.067 23.304 3.890 0.072 C1B #13 C4 #4 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068 C1B #13 C6 #6 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068 C1B #13 N7 #7 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068 C1B #13 C8 #8 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068 C1B #13 C9 #9 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068 C1B #13 C11 #11 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068 C2B #14 C3 #3 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068 C2B #14 C4 #4 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068 C2B #14 C6 #6 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068 C2B #14 C9 #9 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068 C2B #14 C11 #11 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068 C2B #14 N12 #12 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068 C3B #15 C2 #2 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068 C3B #15 C3 #3 3.487 0.188 0.638 -0.450 1.825 4.193 0.068 C3B #15 C6 #6 3.601 0.063 0.417 -0.354 7.206 4.174 0.068 C3B #15 N7 #7 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068 C3B #15 C8 #8 4.492 -0.059 0.028 -0.086 1.895 4.193 0.068 C8B #16 C1 #1 3.291 0.553 1.206 -0.653 -0.372 4.193 0.068 C8B #16 C3 #3 4.492 -0.059 0.028 -0.086 1.895 4.193 0.068 C8B #16 C8 #8 3.487 0.188 0.638 -0.450 1.825 4.193 0.068 C8B #16 C11 #11 3.601 0.063 0.417 -0.354 7.206 4.174 0.068 C8B #16 N12 #12 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068 C8B #16 C3B #15 3.487 0.188 0.638 -0.450 1.825 4.193 0.068 C4B #17 C1 #1 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068 C4B #17 C2 #2 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068 C4B #17 C2B #14 3.198 0.789 1.550 -0.761 -1.170 4.174 0.068 C4B #17 C8B #16 3.601 0.063 0.417 -0.354 7.206 4.174 0.068 C6B #18 C1 #1 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068 C6B #18 C2 #2 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068 C6B #18 C3 #3 3.601 0.063 0.417 -0.354 7.206 4.174 0.068 C6B #18 C6 #6 3.296 0.462 1.069 -0.608 24.030 4.154 0.068 C6B #18 N7 #7 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068 C6B #18 C2B #14 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068 C9B #19 C1 #1 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068 C9B #19 C2 #2 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068 C9B #19 C1B #13 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068 C9B #19 C3B #15 3.601 0.063 0.417 -0.354 7.206 4.174 0.068 C9B #19 C4B #17 3.296 0.462 1.070 -0.608 24.031 4.154 0.068 C11B #20 C1 #1 4.202 -0.068 0.062 -0.130 -1.191 4.174 0.068 C11B #20 C2 #2 3.198 0.789 1.551 -0.761 -1.170 4.174 0.068 C11B #20 C8 #8 3.601 0.063 0.417 -0.354 7.206 4.174 0.068 C11B #20 C11 #11 3.296 0.462 1.069 -0.608 24.030 4.154 0.068 C11B #20 N12 #12 3.478 0.064 0.422 -0.358 -25.805 4.032 0.068 C11B #20 C1B #13 3.876 -0.048 0.172 -0.220 -0.968 4.174 0.068 N5B #21 C1B #13 3.497 0.064 0.420 -0.356 1.213 4.055 0.068 N5B #21 C2B #14 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068 N5B #21 C8B #16 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068 N5B #21 C6B #18 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068 N5B #21 C9B #19 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068 N7B #22 C1 #1 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068 N7B #22 C3 #3 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068 N7B #22 C6 #6 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068 N7B #22 N7 #7 3.415 0.024 0.361 -0.337 29.740 3.890 0.072 N7B #22 C1B #13 3.497 0.064 0.420 -0.356 1.213 4.055 0.068 N7B #22 C4B #17 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068 N7B #22 N5B #21 4.373 -0.051 0.016 -0.067 23.303 3.890 0.072 N10B #23 C1B #13 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068 N10B #23 C2B #14 3.497 0.064 0.420 -0.356 1.213 4.055 0.068 N10B #23 C3B #15 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068 N10B #23 C4B #17 3.478 0.064 0.422 -0.358 -25.806 4.032 0.068 N10B #23 C11B #20 3.438 0.096 0.482 -0.385 -19.573 4.032 0.068 N10B #23 N5B #21 3.415 0.024 0.361 -0.337 29.740 3.890 0.072 N12B #24 C2 #2 3.966 -0.067 0.090 -0.157 1.428 4.055 0.068 N12B #24 C8 #8 4.050 -0.068 0.069 -0.137 -7.265 4.055 0.068 N12B #24 C11 #11 3.478 0.064 0.422 -0.358 -25.805 4.032 0.068 N12B #24 N12 #12 3.416 0.024 0.361 -0.337 29.739 3.890 0.072 N12B #24 C2B #14 3.497 0.064 0.420 -0.356 1.213 4.055 0.068 N12B #24 C9B #19 3.439 0.096 0.481 -0.385 -19.572 4.032 0.068 N12B #24 N10B #23 4.373 -0.051 0.016 -0.067 23.304 3.890 0.072 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 18-ACETATO-ASPARENOMYCIN A P-NITROBENZYL ESTER 981051406 New Structure Name/Conformational Index: BEWCUB RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 1 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C2 #2 C=C C3 #3 C=C C4 #4 CR C5 #5 CR4R C6 #6 CE4R C7 #7 C=ON C8 #8 C=C S9 #9 S=O C10 #10 C=C C11 #11 C=C N12 #12 NC=O C13 #13 C=ON O14 #14 O=CN C15 #15 CR O16 #16 O=S C17 #17 CR C18 #18 CR O19 #19 OC=O C20 #20 COO O21 #21 O=CO C22 #22 CR O23 #23 O=CN C24 #24 COO O25 #25 O=CO O26 #26 OC=O C27 #27 CR C28 #28 CB C29 #29 CB C30 #30 CB C31 #31 CB C32 #32 CB C33 #33 CB N34 #34 NO2 O35 #35 O2N O36 #36 O2N H1 #37 HC H2 #38 HC H3 #39 HC H4 #40 HC H5 #41 HC H6 #42 HNCO H7 #43 HC H8 #44 HC H9 #45 HC H10 #46 HC H11 #47 HC H12 #48 HC H13 #49 HC H14 #50 HC H15 #51 HC H16 #52 HC H17 #53 HC H18 #54 HC H19 #55 HC H20 #56 HC H21 #57 HC H22 #58 HC H23 #59 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C2 #2 2 C3 #3 2 C4 #4 1 C5 #5 20 C6 #6 30 C7 #7 3 C8 #8 2 S9 #9 17 C10 #10 2 C11 #11 2 N12 #12 10 C13 #13 3 O14 #14 7 C15 #15 1 O16 #16 7 C17 #17 1 C18 #18 1 O19 #19 6 C20 #20 3 O21 #21 7 C22 #22 1 O23 #23 7 C24 #24 3 O25 #25 7 O26 #26 6 C27 #27 1 C28 #28 37 C29 #29 37 C30 #30 37 C31 #31 37 C32 #32 37 C33 #33 37 N34 #34 45 O35 #35 32 O36 #36 32 H1 #37 5 H2 #38 5 H3 #39 5 H4 #40 5 H5 #41 5 H6 #42 28 H7 #43 5 H8 #44 5 H9 #45 5 H10 #46 5 H11 #47 5 H12 #48 5 H13 #49 5 H14 #50 5 H15 #51 5 H16 #52 5 H17 #53 5 H18 #54 5 H19 #55 5 H20 #56 5 H21 #57 5 H22 #58 5 H23 #59 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 S9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N12 #12 0.000 C13 #13 0.000 O14 #14 0.000 C15 #15 0.000 O16 #16 0.000 C17 #17 0.000 C18 #18 0.000 O19 #19 0.000 C20 #20 0.000 O21 #21 0.000 C22 #22 0.000 O23 #23 0.000 C24 #24 0.000 O25 #25 0.000 O26 #26 0.000 C27 #27 0.000 C28 #28 0.000 C29 #29 0.000 C30 #30 0.000 C31 #31 0.000 C32 #32 0.000 C33 #33 0.000 N34 #34 0.000 O35 #35 0.000 O36 #36 0.000 H1 #37 0.000 H2 #38 0.000 H3 #39 0.000 H4 #40 0.000 H5 #41 0.000 H6 #42 0.000 H7 #43 0.000 H8 #44 0.000 H9 #45 0.000 H10 #46 0.000 H11 #47 0.000 H12 #48 0.000 H13 #49 0.000 H14 #50 0.000 H15 #51 0.000 H16 #52 0.000 H17 #53 0.000 H18 #54 0.000 H19 #55 0.000 H20 #56 0.000 H21 #57 0.000 H22 #58 0.000 H23 #59 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.394 C2 #2 0.123 C3 #3 -0.082 C4 #4 0.138 C5 #5 0.363 C6 #6 -0.240 C7 #7 0.701 C8 #8 -0.245 S9 #9 0.388 C10 #10 -0.094 C11 #11 -0.041 N12 #12 -0.539 C13 #13 0.569 O14 #14 -0.570 C15 #15 0.061 O16 #16 -0.500 C17 #17 0.138 C18 #18 0.418 O19 #19 -0.430 C20 #20 0.659 O21 #21 -0.570 C22 #22 0.061 O23 #23 -0.570 C24 #24 0.706 O25 #25 -0.570 O26 #26 -0.430 C27 #27 0.423 C28 #28 -0.143 C29 #29 -0.150 C30 #30 -0.150 C31 #31 0.133 C32 #32 -0.150 C33 #33 -0.150 N34 #34 0.907 O35 #35 -0.520 O36 #36 -0.520 H1 #37 0.000 H2 #38 0.000 H3 #39 0.000 H4 #40 0.150 H5 #41 0.150 H6 #42 0.370 H7 #43 0.000 H8 #44 0.000 H9 #45 0.000 H10 #46 0.000 H11 #47 0.000 H12 #48 0.000 H13 #49 0.000 H14 #50 0.000 H15 #51 0.000 H16 #52 0.000 H17 #53 0.000 H18 #54 0.000 H19 #55 0.000 H20 #56 0.150 H21 #57 0.150 H22 #58 0.150 H23 #59 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 52.60975 Bond Stretching 4.74852 Angle Bending 20.68368 Out-of-Plane Bending -4.39092 Stretch-Bend 0.13645 Bond Torsion Rotatable Bonds 3.00763 Ring Bonds 21.64355 Total Torsion 24.65118 Nonbonded vdW Repulsion 117.61467 vdW Attraction -69.43111 Net vdW 48.18356 Electrostatic -41.40271 RMS gradient = 3.62E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 10 2 0 1.387 1.362 0.025 0.280 6.329 N1 #1 C5 #5 10 20 0 1.483 1.456 0.027 0.205 4.240 N1 #1 C7 #7 10 3 0 1.370 1.369 0.001 0.001 5.829 C2 #2 C3 #3 2 2 0 1.342 1.333 0.009 0.054 9.505 C2 #2 C24 #24 2 3 1 1.491 1.468 0.023 0.172 4.565 C3 #3 C4 #4 2 1 0 1.500 1.482 0.018 0.103 4.539 C3 #3 S9 #9 2 17 0 1.766 1.773 -0.007 0.011 3.247 C4 #4 C5 #5 1 20 0 1.529 1.504 0.025 0.195 4.650 C4 #4 H1 #37 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #4 H2 #38 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #5 C6 #6 20 30 0 1.514 1.507 0.007 0.015 3.977 C5 #5 H3 #39 20 5 0 1.098 1.093 0.005 0.008 4.852 C6 #6 C7 #7 30 3 1 1.465 1.471 -0.006 0.011 4.481 C6 #6 C8 #8 30 2 0 1.346 1.331 0.015 0.132 8.166 C7 #7 O23 #23 3 7 0 1.212 1.222 -0.010 0.091 12.950 C8 #8 C17 #17 2 1 0 1.509 1.482 0.027 0.231 4.539 C8 #8 C18 #18 2 1 0 1.517 1.482 0.035 0.383 4.539 S9 #9 C10 #10 17 2 0 1.793 1.773 0.020 0.091 3.247 S9 #9 O16 #16 17 7 0 1.500 1.500 0.000 0.000 8.770 C10 #10 C11 #11 2 2 0 1.339 1.333 0.006 0.027 9.505 C10 #10 H4 #40 2 5 0 1.084 1.083 0.001 0.000 5.170 C11 #11 N12 #12 2 10 0 1.374 1.362 0.012 0.069 6.329 C11 #11 H5 #41 2 5 0 1.090 1.083 0.007 0.019 5.170 N12 #12 C13 #13 10 3 0 1.384 1.369 0.015 0.090 5.829 N12 #12 H6 #42 10 28 0 1.013 1.015 -0.002 0.001 6.663 C13 #13 O14 #14 3 7 0 1.228 1.222 0.006 0.030 12.950 C13 #13 C15 #15 3 1 0 1.506 1.492 0.014 0.058 4.190 C15 #15 H7 #43 1 5 0 1.094 1.093 0.001 0.000 4.766 C15 #15 H8 #44 1 5 0 1.093 1.093 0.000 0.000 4.766 C15 #15 H9 #45 1 5 0 1.094 1.093 0.001 0.000 4.766 C17 #17 H10 #46 1 5 0 1.095 1.093 0.002 0.002 4.766 C17 #17 H11 #47 1 5 0 1.093 1.093 0.000 0.000 4.766 C17 #17 H12 #48 1 5 0 1.095 1.093 0.002 0.001 4.766 C18 #18 O19 #19 1 6 0 1.431 1.418 0.013 0.063 5.047 C18 #18 H13 #49 1 5 0 1.097 1.093 0.004 0.005 4.766 C18 #18 H14 #50 1 5 0 1.097 1.093 0.004 0.005 4.766 O19 #19 C20 #20 6 3 0 1.361 1.355 0.006 0.016 5.801 C20 #20 O21 #21 3 7 0 1.222 1.222 0.000 0.000 12.950 C20 #20 C22 #22 3 1 0 1.498 1.492 0.006 0.011 4.190 C22 #22 H15 #51 1 5 0 1.093 1.093 0.000 0.000 4.766 C22 #22 H16 #52 1 5 0 1.094 1.093 0.001 0.000 4.766 C22 #22 H17 #53 1 5 0 1.093 1.093 0.000 0.000 4.766 C24 #24 O25 #25 3 7 0 1.222 1.222 0.000 0.000 12.950 C24 #24 O26 #26 3 6 0 1.355 1.355 0.000 0.000 5.801 O26 #26 C27 #27 6 1 0 1.432 1.418 0.014 0.071 5.047 C27 #27 C28 #28 1 37 0 1.510 1.486 0.024 0.194 4.957 C27 #27 H18 #54 1 5 0 1.096 1.093 0.003 0.003 4.766 C27 #27 H19 #55 1 5 0 1.097 1.093 0.004 0.005 4.766 C28 #28 C29 #29 37 37 0 1.403 1.374 0.029 0.313 5.573 C28 #28 C33 #33 37 37 0 1.404 1.374 0.030 0.333 5.573 C29 #29 C30 #30 37 37 0 1.397 1.374 0.023 0.209 5.573 C29 #29 H22 #58 37 5 0 1.089 1.084 0.005 0.009 5.306 C30 #30 C31 #31 37 37 0 1.401 1.374 0.027 0.271 5.573 C30 #30 H23 #59 37 5 0 1.088 1.084 0.004 0.006 5.306 C31 #31 C32 #32 37 37 0 1.399 1.374 0.025 0.246 5.573 C31 #31 N34 #34 37 45 0 1.468 1.431 0.037 0.425 4.705 C32 #32 C33 #33 37 37 0 1.397 1.374 0.023 0.199 5.573 C32 #32 H20 #56 37 5 0 1.088 1.084 0.004 0.006 5.306 C33 #33 H21 #57 37 5 0 1.090 1.084 0.006 0.014 5.306 N34 #34 O35 #35 45 32 0 1.240 1.233 0.007 0.031 9.420 N34 #34 O36 #36 45 32 0 1.239 1.233 0.006 0.028 9.420 TOTAL BOND STRAIN ENERGY = 4.7485 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C5 2 10 20 0 108.198 111.544 -3.346 0.284 1.132 C2 N1 #1 C7 2 10 3 0 119.716 120.703 -0.987 0.022 1.000 C5 N1 #1 C7 20 10 3 4 93.193 93.349 -0.156 0.001 1.371 N1 C2 #2 C3 10 2 2 0 111.893 120.828 -8.935 1.865 1.003 N1 C2 #2 C24 10 2 3 1 121.131 115.698 5.433 0.647 1.039 C3 C2 #2 C24 2 2 3 1 126.970 111.297 15.673 2.614 0.545 C2 C3 #3 C4 2 2 1 0 111.148 122.141 -10.993 1.917 0.672 C2 C3 #3 S9 2 2 17 0 125.527 117.167 8.360 1.410 0.977 C4 C3 #3 S9 1 2 17 0 123.268 121.868 1.400 0.038 0.883 C3 C4 #4 C5 2 1 20 0 102.236 107.448 -5.212 0.650 1.053 C3 C4 #4 H1 2 1 5 0 111.346 110.292 1.054 0.015 0.632 C3 C4 #4 H2 2 1 5 0 111.007 110.292 0.715 0.007 0.632 C5 C4 #4 H1 20 1 5 0 112.392 111.000 1.392 0.030 0.706 C5 C4 #4 H2 20 1 5 0 110.630 111.000 -0.370 0.002 0.706 H1 C4 #4 H2 5 1 5 0 109.117 108.836 0.281 0.001 0.516 N1 C5 #5 C4 10 20 1 0 105.897 110.057 -4.160 0.429 1.100 N1 C5 #5 C6 10 20 30 4 85.994 86.657 -0.663 0.015 1.507 N1 C5 #5 H3 10 20 5 0 111.020 112.010 -0.990 0.014 0.663 C4 C5 #5 C6 1 20 30 0 120.309 115.220 5.089 0.497 0.908 C4 C5 #5 H3 1 20 5 0 113.281 114.057 -0.776 0.006 0.417 C6 C5 #5 H3 30 20 5 0 115.906 116.038 -0.132 0.000 0.688 C5 C6 #6 C7 20 30 3 7 88.225 89.957 -1.732 0.085 1.280 C5 C6 #6 C8 20 30 2 0 136.747 132.187 4.560 0.321 0.727 C7 C6 #6 C8 3 30 2 1 135.022 128.756 6.266 0.640 0.778 N1 C7 #7 C6 10 3 30 7 92.191 90.508 1.683 0.088 1.438 N1 C7 #7 O23 10 3 7 0 132.976 127.152 5.824 0.647 0.907 C6 C7 #7 O23 30 3 7 1 134.602 129.010 5.592 0.640 0.972 C6 C8 #8 C17 30 2 1 0 122.542 124.605 -2.063 0.078 0.826 C6 C8 #8 C18 30 2 1 0 124.636 124.605 0.031 0.000 0.826 C17 C8 #8 C18 1 2 1 0 112.821 118.043 -5.222 0.466 0.752 C3 S9 #9 C10 2 17 2 0 99.706 97.901 1.805 0.093 1.313 C3 S9 #9 O16 2 17 7 0 104.651 105.412 -0.761 0.019 1.478 C10 S9 #9 O16 2 17 7 0 105.863 105.412 0.451 0.007 1.478 S9 C10 #10 C11 17 2 2 0 119.629 117.167 2.462 0.128 0.977 S9 C10 #10 H4 17 2 5 0 119.203 124.000 -4.797 0.257 0.492 C11 C10 #10 H4 2 2 5 0 121.165 121.004 0.161 0.000 0.535 C10 C11 #11 N12 2 2 10 0 122.493 120.828 1.665 0.060 1.003 C10 C11 #11 H5 2 2 5 0 121.686 121.004 0.682 0.005 0.535 N12 C11 #11 H5 10 2 5 0 115.822 114.859 0.963 0.013 0.667 C11 N12 #12 C13 2 10 3 0 122.915 120.703 2.212 0.106 1.000 C11 N12 #12 H6 2 10 28 0 118.622 118.553 0.069 0.000 0.638 C13 N12 #12 H6 3 10 28 0 118.463 120.277 -1.814 0.042 0.575 N12 C13 #13 O14 10 3 7 0 124.573 127.152 -2.579 0.135 0.907 N12 C13 #13 C15 10 3 1 0 113.602 112.735 0.867 0.016 0.984 O14 C13 #13 C15 7 3 1 0 121.797 124.410 -2.613 0.143 0.938 C13 C15 #15 H7 3 1 5 0 111.504 108.385 3.119 0.136 0.650 C13 C15 #15 H8 3 1 5 0 109.154 108.385 0.769 0.008 0.650 C13 C15 #15 H9 3 1 5 0 109.140 108.385 0.755 0.008 0.650 H7 C15 #15 H8 5 1 5 0 109.260 108.836 0.424 0.002 0.516 H7 C15 #15 H9 5 1 5 0 108.065 108.836 -0.771 0.007 0.516 H8 C15 #15 H9 5 1 5 0 109.696 108.836 0.860 0.008 0.516 C8 C17 #17 H10 2 1 5 0 110.150 110.292 -0.142 0.000 0.632 C8 C17 #17 H11 2 1 5 0 112.813 110.292 2.521 0.087 0.632 C8 C17 #17 H12 2 1 5 0 110.171 110.292 -0.121 0.000 0.632 H10 C17 #17 H11 5 1 5 0 107.484 108.836 -1.352 0.021 0.516 H10 C17 #17 H12 5 1 5 0 108.449 108.836 -0.387 0.002 0.516 H11 C17 #17 H12 5 1 5 0 107.629 108.836 -1.207 0.017 0.516 C8 C18 #18 O19 2 1 6 0 110.979 108.699 2.280 0.120 1.074 C8 C18 #18 H13 2 1 5 0 108.972 110.292 -1.320 0.024 0.632 C8 C18 #18 H14 2 1 5 0 108.932 110.292 -1.360 0.026 0.632 O19 C18 #18 H13 6 1 5 0 109.269 108.577 0.692 0.008 0.781 O19 C18 #18 H14 6 1 5 0 109.028 108.577 0.451 0.003 0.781 H13 C18 #18 H14 5 1 5 0 109.646 108.836 0.810 0.007 0.516 C18 O19 #19 C20 1 6 3 0 113.599 108.055 5.544 0.598 0.923 O19 C20 #20 O21 6 3 7 0 125.362 124.425 0.937 0.022 1.155 O19 C20 #20 C22 6 3 1 0 109.971 109.716 0.255 0.001 1.043 O21 C20 #20 C22 7 3 1 0 124.666 124.410 0.256 0.001 0.938 C20 C22 #22 H15 3 1 5 0 109.812 108.385 1.427 0.029 0.650 C20 C22 #22 H16 3 1 5 0 109.364 108.385 0.979 0.014 0.650 C20 C22 #22 H17 3 1 5 0 109.787 108.385 1.402 0.028 0.650 H15 C22 #22 H16 5 1 5 0 108.585 108.836 -0.251 0.001 0.516 H15 C22 #22 H17 5 1 5 0 110.603 108.836 1.767 0.035 0.516 H16 C22 #22 H17 5 1 5 0 108.658 108.836 -0.178 0.000 0.516 C2 C24 #24 O25 2 3 7 1 124.376 122.623 1.753 0.062 0.936 C2 C24 #24 O26 2 3 6 1 110.068 106.510 3.558 0.252 0.932 O25 C24 #24 O26 7 3 6 0 125.533 124.425 1.108 0.031 1.155 C24 O26 #26 C27 3 6 1 0 115.634 108.055 7.579 1.101 0.923 O26 C27 #27 C28 6 1 37 0 110.862 107.978 2.884 0.157 0.878 O26 C27 #27 H18 6 1 5 0 107.472 108.577 -1.105 0.021 0.781 O26 C27 #27 H19 6 1 5 0 110.935 108.577 2.358 0.094 0.781 C28 C27 #27 H18 37 1 5 0 108.762 109.491 -0.729 0.007 0.627 C28 C27 #27 H19 37 1 5 0 112.243 109.491 2.752 0.102 0.627 H18 C27 #27 H19 5 1 5 0 106.326 108.836 -2.510 0.073 0.516 C27 C28 #28 C29 1 37 37 0 120.522 120.419 0.103 0.000 0.803 C27 C28 #28 C33 1 37 37 0 120.281 120.419 -0.138 0.000 0.803 C29 C28 #28 C33 37 37 37 0 119.197 119.977 -0.780 0.009 0.669 C28 C29 #29 C30 37 37 37 0 120.546 119.977 0.569 0.005 0.669 C28 C29 #29 H22 37 37 5 0 120.340 120.571 -0.231 0.001 0.563 C30 C29 #29 H22 37 37 5 0 119.110 120.571 -1.461 0.027 0.563 C29 C30 #30 C31 37 37 37 0 119.565 119.977 -0.412 0.002 0.669 C29 C30 #30 H23 37 37 5 0 119.124 120.571 -1.447 0.026 0.563 C31 C30 #30 H23 37 37 5 0 121.310 120.571 0.739 0.007 0.563 C30 C31 #31 C32 37 37 37 0 120.544 119.977 0.567 0.005 0.669 C30 C31 #31 N34 37 37 45 0 119.710 112.337 7.373 1.259 1.114 C32 C31 #31 N34 37 37 45 0 119.745 112.337 7.408 1.271 1.114 C31 C32 #32 C33 37 37 37 0 119.437 119.977 -0.540 0.004 0.669 C31 C32 #32 H20 37 37 5 0 121.544 120.571 0.973 0.012 0.563 C33 C32 #32 H20 37 37 5 0 119.018 120.571 -1.553 0.030 0.563 C28 C33 #33 C32 37 37 37 0 120.710 119.977 0.733 0.008 0.669 C28 C33 #33 H21 37 37 5 0 120.119 120.571 -0.452 0.003 0.563 C32 C33 #33 H21 37 37 5 0 119.161 120.571 -1.410 0.025 0.563 C31 N34 #34 O35 37 45 32 0 117.717 117.857 -0.140 0.001 1.298 C31 N34 #34 O36 37 45 32 0 117.839 117.857 -0.018 0.000 1.298 O35 N34 #34 O36 32 45 32 0 124.443 128.036 -3.593 0.426 1.467 TOTAL ANGLE STRAIN ENERGY = 20.6837 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C5 2 10 20 0 108.198 -3.346 0.025 -0.064 0.300 C5 N1 #1 C2 20 10 2 0 108.198 -3.346 0.027 -0.067 0.300 C2 N1 #1 C7 2 10 3 0 119.716 -0.987 0.025 -0.019 0.300 C7 N1 #1 C2 3 10 2 0 119.716 -0.987 0.001 -0.001 0.300 C5 N1 #1 C7 20 10 3 4 93.193 -0.156 0.027 -0.003 0.300 C7 N1 #1 C5 3 10 20 4 93.193 -0.156 0.001 0.000 0.300 N1 C2 #2 C3 10 2 2 0 111.893 -8.935 0.025 -0.171 0.300 C3 C2 #2 N1 2 2 10 0 111.893 -8.935 0.009 -0.061 0.300 N1 C2 #2 C24 10 2 3 1 121.131 5.433 0.025 0.104 0.300 C24 C2 #2 N1 3 2 10 1 121.131 5.433 0.023 0.096 0.300 C3 C2 #2 C24 2 2 3 2 126.970 15.673 0.009 0.055 0.155 C24 C2 #2 C3 3 2 2 2 126.970 15.673 0.023 0.103 0.112 C2 C3 #3 C4 2 2 1 0 111.148 -10.993 0.009 -0.051 0.207 C4 C3 #3 C2 1 2 2 0 111.148 -10.993 0.018 -0.101 0.203 C2 C3 #3 S9 2 2 17 0 125.527 8.360 0.009 0.057 0.300 S9 C3 #3 C2 17 2 2 0 125.527 8.360 -0.007 -0.071 0.500 C4 C3 #3 S9 1 2 17 0 123.268 1.400 0.018 0.019 0.300 S9 C3 #3 C4 17 2 1 0 123.268 1.400 -0.007 -0.012 0.500 C3 C4 #4 C5 2 1 20 0 102.236 -5.212 0.018 -0.071 0.300 C5 C4 #4 C3 20 1 2 0 102.236 -5.212 0.025 -0.097 0.300 C3 C4 #4 H1 2 1 5 0 111.346 1.054 0.018 0.011 0.234 H1 C4 #4 C3 5 1 2 0 111.346 1.054 0.002 0.001 0.088 C3 C4 #4 H2 2 1 5 0 111.007 0.715 0.018 0.008 0.234 H2 C4 #4 C3 5 1 2 0 111.007 0.715 0.002 0.000 0.088 C5 C4 #4 H1 20 1 5 0 112.392 1.392 0.025 0.028 0.327 H1 C4 #4 C5 5 1 20 0 112.392 1.392 0.002 0.001 0.069 C5 C4 #4 H2 20 1 5 0 110.630 -0.370 0.025 -0.008 0.327 H2 C4 #4 C5 5 1 20 0 110.630 -0.370 0.002 0.000 0.069 H1 C4 #4 H2 5 1 5 0 109.117 0.281 0.002 0.000 0.115 H2 C4 #4 H1 5 1 5 0 109.117 0.281 0.002 0.000 0.115 N1 C5 #5 C4 10 20 1 0 105.897 -4.160 0.027 -0.083 0.300 C4 C5 #5 N1 1 20 10 0 105.897 -4.160 0.025 -0.078 0.300 N1 C5 #5 C6 10 20 30 4 85.994 -0.663 0.027 -0.013 0.300 C6 C5 #5 N1 30 20 10 4 85.994 -0.663 0.007 -0.004 0.300 N1 C5 #5 H3 10 20 5 0 111.020 -0.990 0.027 -0.020 0.300 H3 C5 #5 N1 5 20 10 0 111.020 -0.990 0.005 -0.001 0.100 C4 C5 #5 C6 1 20 30 0 120.309 5.089 0.025 0.095 0.300 C6 C5 #5 C4 30 20 1 0 120.309 5.089 0.007 0.028 0.300 C4 C5 #5 H3 1 20 5 0 113.281 -0.776 0.025 -0.014 0.290 H3 C5 #5 C4 5 20 1 0 113.281 -0.776 0.005 -0.001 0.098 C6 C5 #5 H3 30 20 5 0 115.906 -0.132 0.007 0.000 0.123 H3 C5 #5 C6 5 20 30 0 115.906 -0.132 0.005 0.000 0.108 C5 C6 #6 C7 20 30 3 9 88.225 -1.732 0.007 -0.010 0.300 C7 C6 #6 C5 3 30 20 9 88.225 -1.732 -0.006 0.008 0.300 C5 C6 #6 C8 20 30 2 0 136.747 4.560 0.007 0.025 0.300 C8 C6 #6 C5 2 30 20 0 136.747 4.560 0.015 0.052 0.300 C7 C6 #6 C8 3 30 2 2 135.022 6.266 -0.006 -0.028 0.300 C8 C6 #6 C7 2 30 3 2 135.022 6.266 0.015 0.072 0.300 N1 C7 #7 C6 10 3 30 10 92.191 1.683 0.001 0.002 0.300 C6 C7 #7 N1 30 3 10 10 92.191 1.683 -0.006 -0.008 0.300 N1 C7 #7 O23 10 3 7 0 132.976 5.824 0.001 0.007 0.353 O23 C7 #7 N1 7 3 10 0 132.976 5.824 -0.010 -0.110 0.771 C6 C7 #7 O23 30 3 7 2 134.602 5.592 -0.006 -0.025 0.300 O23 C7 #7 C6 7 3 30 2 134.602 5.592 -0.010 -0.041 0.300 C6 C8 #8 C17 30 2 1 0 122.542 -2.063 0.015 -0.024 0.300 C17 C8 #8 C6 1 2 30 0 122.542 -2.063 0.027 -0.043 0.300 C6 C8 #8 C18 30 2 1 0 124.636 0.031 0.015 0.000 0.300 C18 C8 #8 C6 1 2 30 0 124.636 0.031 0.035 0.001 0.300 C17 C8 #8 C18 1 2 1 0 112.821 -5.222 0.027 -0.090 0.250 C18 C8 #8 C17 1 2 1 0 112.821 -5.222 0.035 -0.116 0.250 C3 S9 #9 C10 2 17 2 0 99.706 1.805 -0.007 -0.009 0.300 C10 S9 #9 C3 2 17 2 0 99.706 1.805 0.020 0.027 0.300 C3 S9 #9 O16 2 17 7 0 104.651 -0.761 -0.007 0.004 0.300 O16 S9 #9 C3 7 17 2 0 104.651 -0.761 0.000 0.000 0.300 C10 S9 #9 O16 2 17 7 0 105.863 0.451 0.020 0.007 0.300 O16 S9 #9 C10 7 17 2 0 105.863 0.451 0.000 0.000 0.300 S9 C10 #10 C11 17 2 2 0 119.629 2.462 0.020 0.062 0.500 C11 C10 #10 S9 2 2 17 0 119.629 2.462 0.006 0.012 0.300 S9 C10 #10 H4 17 2 5 0 119.203 -4.797 0.020 -0.085 0.350 H4 C10 #10 S9 5 2 17 0 119.203 -4.797 0.001 -0.001 0.050 C11 C10 #10 H4 2 2 5 0 121.165 0.161 0.006 0.001 0.207 H4 C10 #10 C11 5 2 2 0 121.165 0.161 0.001 0.000 0.157 C10 C11 #11 N12 2 2 10 0 122.493 1.665 0.006 0.008 0.300 N12 C11 #11 C10 10 2 2 0 122.493 1.665 0.012 0.016 0.300 C10 C11 #11 H5 2 2 5 0 121.686 0.682 0.006 0.002 0.207 H5 C11 #11 C10 5 2 2 0 121.686 0.682 0.007 0.002 0.157 N12 C11 #11 H5 10 2 5 0 115.822 0.963 0.012 0.009 0.300 H5 C11 #11 N12 5 2 10 0 115.822 0.963 0.007 0.002 0.100 C11 N12 #12 C13 2 10 3 0 122.915 2.212 0.012 0.021 0.300 C13 N12 #12 C11 3 10 2 0 122.915 2.212 0.015 0.025 0.300 C11 N12 #12 H6 2 10 28 0 118.622 0.069 0.012 0.001 0.300 H6 N12 #12 C11 28 10 2 0 118.622 0.069 -0.002 0.000 0.100 C13 N12 #12 H6 3 10 28 0 118.463 -1.814 0.015 -0.009 0.137 H6 N12 #12 C13 28 10 3 0 118.463 -1.814 -0.002 0.001 0.066 N12 C13 #13 O14 10 3 7 0 124.573 -2.579 0.015 -0.034 0.353 O14 C13 #13 N12 7 3 10 0 124.573 -2.579 0.006 -0.029 0.771 N12 C13 #13 C15 10 3 1 0 113.602 0.867 0.015 0.024 0.732 C15 C13 #13 N12 1 3 10 0 113.602 0.867 0.014 0.007 0.223 O14 C13 #13 C15 7 3 1 0 121.797 -2.613 0.006 -0.032 0.856 C15 C13 #13 O14 1 3 7 0 121.797 -2.613 0.014 -0.014 0.154 C13 C15 #15 H7 3 1 5 0 111.504 3.119 0.014 0.017 0.157 H7 C15 #15 C13 5 1 3 0 111.504 3.119 0.001 0.000 0.115 C13 C15 #15 H8 3 1 5 0 109.154 0.769 0.014 0.004 0.157 H8 C15 #15 C13 5 1 3 0 109.154 0.769 0.000 0.000 0.115 C13 C15 #15 H9 3 1 5 0 109.140 0.755 0.014 0.004 0.157 H9 C15 #15 C13 5 1 3 0 109.140 0.755 0.001 0.000 0.115 H7 C15 #15 H8 5 1 5 0 109.260 0.424 0.001 0.000 0.115 H8 C15 #15 H7 5 1 5 0 109.260 0.424 0.000 0.000 0.115 H7 C15 #15 H9 5 1 5 0 108.065 -0.771 0.001 0.000 0.115 H9 C15 #15 H7 5 1 5 0 108.065 -0.771 0.001 0.000 0.115 H8 C15 #15 H9 5 1 5 0 109.696 0.860 0.000 0.000 0.115 H9 C15 #15 H8 5 1 5 0 109.696 0.860 0.001 0.000 0.115 C8 C17 #17 H10 2 1 5 0 110.150 -0.142 0.027 -0.002 0.234 H10 C17 #17 C8 5 1 2 0 110.150 -0.142 0.002 0.000 0.088 C8 C17 #17 H11 2 1 5 0 112.813 2.521 0.027 0.041 0.234 H11 C17 #17 C8 5 1 2 0 112.813 2.521 0.000 0.000 0.088 C8 C17 #17 H12 2 1 5 0 110.171 -0.121 0.027 -0.002 0.234 H12 C17 #17 C8 5 1 2 0 110.171 -0.121 0.002 0.000 0.088 H10 C17 #17 H11 5 1 5 0 107.484 -1.352 0.002 -0.001 0.115 H11 C17 #17 H10 5 1 5 0 107.484 -1.352 0.000 0.000 0.115 H10 C17 #17 H12 5 1 5 0 108.449 -0.387 0.002 0.000 0.115 H12 C17 #17 H10 5 1 5 0 108.449 -0.387 0.002 0.000 0.115 H11 C17 #17 H12 5 1 5 0 107.629 -1.207 0.000 0.000 0.115 H12 C17 #17 H11 5 1 5 0 107.629 -1.207 0.002 -0.001 0.115 C8 C18 #18 O19 2 1 6 0 110.979 2.280 0.035 0.037 0.183 O19 C18 #18 C8 6 1 2 0 110.979 2.280 0.013 0.030 0.387 C8 C18 #18 H13 2 1 5 0 108.972 -1.320 0.035 -0.028 0.234 H13 C18 #18 C8 5 1 2 0 108.972 -1.320 0.004 -0.001 0.088 C8 C18 #18 H14 2 1 5 0 108.932 -1.360 0.035 -0.028 0.234 H14 C18 #18 C8 5 1 2 0 108.932 -1.360 0.004 -0.001 0.088 O19 C18 #18 H13 6 1 5 0 109.269 0.692 0.013 0.010 0.436 H13 C18 #18 O19 5 1 6 0 109.269 0.692 0.004 0.000 0.013 O19 C18 #18 H14 6 1 5 0 109.028 0.451 0.013 0.007 0.436 H14 C18 #18 O19 5 1 6 0 109.028 0.451 0.004 0.000 0.013 H13 C18 #18 H14 5 1 5 0 109.646 0.810 0.004 0.001 0.115 H14 C18 #18 H13 5 1 5 0 109.646 0.810 0.004 0.001 0.115 C18 O19 #19 C20 1 6 3 0 113.599 5.544 0.013 -0.028 -0.153 C20 O19 #19 C18 3 6 1 0 113.599 5.544 0.006 0.022 0.252 O19 C20 #20 O21 6 3 7 0 125.362 0.937 0.006 0.007 0.494 O21 C20 #20 O19 7 3 6 0 125.362 0.937 0.000 0.000 0.578 O19 C20 #20 C22 6 3 1 0 109.971 0.255 0.006 0.003 0.732 C22 C20 #20 O19 1 3 6 0 109.971 0.255 0.006 0.001 0.338 O21 C20 #20 C22 7 3 1 0 124.666 0.256 0.000 0.000 0.856 C22 C20 #20 O21 1 3 7 0 124.666 0.256 0.006 0.001 0.154 C20 C22 #22 H15 3 1 5 0 109.812 1.427 0.006 0.003 0.157 H15 C22 #22 C20 5 1 3 0 109.812 1.427 0.000 0.000 0.115 C20 C22 #22 H16 3 1 5 0 109.364 0.979 0.006 0.002 0.157 H16 C22 #22 C20 5 1 3 0 109.364 0.979 0.001 0.000 0.115 C20 C22 #22 H17 3 1 5 0 109.787 1.402 0.006 0.003 0.157 H17 C22 #22 C20 5 1 3 0 109.787 1.402 0.000 0.000 0.115 H15 C22 #22 H16 5 1 5 0 108.585 -0.251 0.000 0.000 0.115 H16 C22 #22 H15 5 1 5 0 108.585 -0.251 0.001 0.000 0.115 H15 C22 #22 H17 5 1 5 0 110.603 1.767 0.000 0.000 0.115 H17 C22 #22 H15 5 1 5 0 110.603 1.767 0.000 0.000 0.115 H16 C22 #22 H17 5 1 5 0 108.658 -0.178 0.001 0.000 0.115 H17 C22 #22 H16 5 1 5 0 108.658 -0.178 0.000 0.000 0.115 C2 C24 #24 O25 2 3 7 1 124.376 1.753 0.023 0.022 0.214 O25 C24 #24 C2 7 3 2 1 124.376 1.753 0.000 0.001 0.794 C2 C24 #24 O26 2 3 6 1 110.068 3.558 0.023 0.090 0.429 O26 C24 #24 C2 6 3 2 1 110.068 3.558 0.000 0.002 0.473 O25 C24 #24 O26 7 3 6 0 125.533 1.108 0.000 0.000 0.578 O26 C24 #24 O25 6 3 7 0 125.533 1.108 0.000 0.001 0.494 C24 O26 #26 C27 3 6 1 0 115.634 7.579 0.000 0.002 0.252 C27 O26 #26 C24 1 6 3 0 115.634 7.579 0.014 -0.041 -0.153 O26 C27 #27 C28 6 1 37 0 110.862 2.884 0.014 0.032 0.310 C28 C27 #27 O26 37 1 6 0 110.862 2.884 0.024 0.028 0.160 O26 C27 #27 H18 6 1 5 0 107.472 -1.105 0.014 -0.017 0.436 H18 C27 #27 O26 5 1 6 0 107.472 -1.105 0.003 0.000 0.013 O26 C27 #27 H19 6 1 5 0 110.935 2.358 0.014 0.037 0.436 H19 C27 #27 O26 5 1 6 0 110.935 2.358 0.004 0.000 0.013 C28 C27 #27 H18 37 1 5 0 108.762 -0.729 0.024 -0.013 0.287 H18 C27 #27 C28 5 1 37 0 108.762 -0.729 0.003 0.000 0.074 C28 C27 #27 H19 37 1 5 0 112.243 2.752 0.024 0.047 0.287 H19 C27 #27 C28 5 1 37 0 112.243 2.752 0.004 0.002 0.074 H18 C27 #27 H19 5 1 5 0 106.326 -2.510 0.003 -0.002 0.115 H19 C27 #27 H18 5 1 5 0 106.326 -2.510 0.004 -0.003 0.115 C27 C28 #28 C29 1 37 37 0 120.522 0.103 0.024 0.003 0.485 C29 C28 #28 C27 37 37 1 0 120.522 0.103 0.029 0.002 0.311 C27 C28 #28 C33 1 37 37 0 120.281 -0.138 0.024 -0.004 0.485 C33 C28 #28 C27 37 37 1 0 120.281 -0.138 0.030 -0.003 0.311 C29 C28 #28 C33 37 37 37 0 119.197 -0.780 0.029 0.023 -0.411 C33 C28 #28 C29 37 37 37 0 119.197 -0.780 0.030 0.024 -0.411 C28 C29 #29 C30 37 37 37 0 120.546 0.569 0.029 -0.017 -0.411 C30 C29 #29 C28 37 37 37 0 120.546 0.569 0.023 -0.014 -0.411 C28 C29 #29 H22 37 37 5 0 120.340 -0.231 0.029 -0.004 0.250 H22 C29 #29 C28 5 37 37 0 120.340 -0.231 0.005 -0.001 0.279 C30 C29 #29 H22 37 37 5 0 119.110 -1.461 0.023 -0.021 0.250 H22 C29 #29 C30 5 37 37 0 119.110 -1.461 0.005 -0.005 0.279 C29 C30 #30 C31 37 37 37 0 119.565 -0.412 0.023 0.010 -0.411 C31 C30 #30 C29 37 37 37 0 119.565 -0.412 0.027 0.011 -0.411 C29 C30 #30 H23 37 37 5 0 119.124 -1.447 0.023 -0.021 0.250 H23 C30 #30 C29 5 37 37 0 119.124 -1.447 0.004 -0.004 0.279 C31 C30 #30 H23 37 37 5 0 121.310 0.739 0.027 0.012 0.250 H23 C30 #30 C31 5 37 37 0 121.310 0.739 0.004 0.002 0.279 C30 C31 #31 C32 37 37 37 0 120.544 0.567 0.027 -0.016 -0.411 C32 C31 #31 C30 37 37 37 0 120.544 0.567 0.025 -0.015 -0.411 C30 C31 #31 N34 37 37 45 0 119.710 7.373 0.027 0.148 0.300 N34 C31 #31 C30 45 37 37 0 119.710 7.373 0.037 0.204 0.300 C32 C31 #31 N34 37 37 45 0 119.745 7.408 0.025 0.142 0.300 N34 C31 #31 C32 45 37 37 0 119.745 7.408 0.037 0.205 0.300 C31 C32 #32 C33 37 37 37 0 119.437 -0.540 0.025 0.014 -0.411 C33 C32 #32 C31 37 37 37 0 119.437 -0.540 0.023 0.013 -0.411 C31 C32 #32 H20 37 37 5 0 121.544 0.973 0.025 0.016 0.250 H20 C32 #32 C31 5 37 37 0 121.544 0.973 0.004 0.003 0.279 C33 C32 #32 H20 37 37 5 0 119.018 -1.553 0.023 -0.022 0.250 H20 C32 #32 C33 5 37 37 0 119.018 -1.553 0.004 -0.004 0.279 C28 C33 #33 C32 37 37 37 0 120.710 0.733 0.030 -0.022 -0.411 C32 C33 #33 C28 37 37 37 0 120.710 0.733 0.023 -0.017 -0.411 C28 C33 #33 H21 37 37 5 0 120.119 -0.452 0.030 -0.008 0.250 H21 C33 #33 C28 5 37 37 0 120.119 -0.452 0.006 -0.002 0.279 C32 C33 #33 H21 37 37 5 0 119.161 -1.410 0.023 -0.020 0.250 H21 C33 #33 C32 5 37 37 0 119.161 -1.410 0.006 -0.006 0.279 C31 N34 #34 O35 37 45 32 0 117.717 -0.140 0.037 -0.004 0.300 O35 N34 #34 C31 32 45 37 0 117.717 -0.140 0.007 -0.001 0.300 C31 N34 #34 O36 37 45 32 0 117.839 -0.018 0.037 0.000 0.300 O36 N34 #34 C31 32 45 37 0 117.839 -0.018 0.006 0.000 0.300 O35 N34 #34 O36 32 45 32 0 124.443 -3.593 0.007 -0.018 0.300 O36 N34 #34 O35 32 45 32 0 124.443 -3.593 0.006 -0.017 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1364 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C5 C7 #7 2 10 20 3 57.114 -1.430 -0.020 C2 N1 C7 C5 #5 2 10 3 20 -66.714 -1.951 -0.020 C5 N1 C7 C2 #2 20 10 3 2 53.034 -1.233 -0.020 N1 C2 C3 C24 #24 10 2 2 3 -0.702 0.000 0.020 N1 C2 C24 C3 #3 10 2 3 2 0.760 0.000 0.020 C3 C2 C24 N1 #1 2 2 3 10 -0.815 0.000 0.020 C2 C3 C4 S9 #9 2 2 1 17 -2.174 0.002 0.020 C2 C3 S9 C4 #4 2 2 17 1 2.492 0.003 0.020 C4 C3 S9 C2 #2 1 2 17 2 -2.425 0.003 0.020 C5 C6 C7 C8 #8 20 30 3 2 -0.574 0.000 0.010 C5 C6 C8 C7 #7 20 30 2 3 0.837 0.000 0.010 C7 C6 C8 C5 #5 3 30 2 20 -0.812 0.000 0.010 N1 C7 C6 O23 #23 10 3 30 7 3.716 0.035 0.116 N1 C7 O23 C6 #6 10 3 7 30 -5.078 0.066 0.116 C6 C7 O23 N1 #1 30 3 7 10 5.219 0.069 0.116 C6 C8 C17 C18 #18 30 2 1 1 0.000 0.000 0.030 C6 C8 C18 C17 #17 30 2 1 1 0.000 0.000 0.030 C17 C8 C18 C6 #6 1 2 1 30 0.000 0.000 0.030 C3 S9 C10 O16 #16 2 17 2 7 -65.900 0.000 0.000 C3 S9 O16 C10 #10 2 17 7 2 68.436 0.000 0.000 C10 S9 O16 C3 #3 2 17 7 2 -69.291 0.000 0.000 S9 C10 C11 H4 #40 17 2 2 5 0.570 0.000 0.020 S9 C10 H4 C11 #11 17 2 5 2 -0.568 0.000 0.020 C11 C10 H4 S9 #9 2 2 5 17 0.579 0.000 0.020 C10 C11 N12 H5 #41 2 2 10 5 -0.128 0.000 0.020 C10 C11 H5 N12 #12 2 2 5 10 0.127 0.000 0.020 N12 C11 H5 C10 #10 10 2 5 2 -0.120 0.000 0.020 C11 N12 C13 H6 #42 2 10 3 28 0.295 0.000 -0.020 C11 N12 H6 C13 #13 2 10 28 3 -0.282 0.000 -0.020 C13 N12 H6 C11 #11 3 10 28 2 0.281 0.000 -0.020 N12 C13 O14 C15 #15 10 3 7 1 1.736 0.009 0.129 N12 C13 C15 O14 #14 10 3 1 7 -1.560 0.007 0.129 O14 C13 C15 N12 #12 7 3 1 10 1.682 0.008 0.129 O19 C20 O21 C22 #22 6 3 7 1 -0.068 0.000 0.141 O19 C20 C22 O21 #21 6 3 1 7 0.059 0.000 0.141 O21 C20 C22 O19 #19 7 3 1 6 -0.067 0.000 0.141 C2 C24 O25 O26 #26 2 3 7 6 1.577 0.007 0.127 C2 C24 O26 O25 #25 2 3 6 7 -1.386 0.005 0.127 O25 C24 O26 C2 #2 7 3 6 2 1.600 0.007 0.127 C27 C28 C29 C33 #33 1 37 37 37 -0.063 0.000 0.040 C27 C28 C33 C29 #29 1 37 37 37 0.063 0.000 0.040 C29 C28 C33 C27 #27 37 37 37 1 -0.062 0.000 0.040 C28 C29 C30 H22 #58 37 37 37 5 0.672 0.000 0.015 C28 C29 H22 C30 #30 37 37 5 37 -0.671 0.000 0.015 C30 C29 H22 C28 #28 37 37 5 37 0.663 0.000 0.015 C29 C30 C31 H23 #59 37 37 37 5 0.287 0.000 0.015 C29 C30 H23 C31 #31 37 37 5 37 -0.286 0.000 0.015 C31 C30 H23 C29 #29 37 37 5 37 0.292 0.000 0.015 C30 C31 C32 N34 #34 37 37 37 45 0.096 0.000 0.035 C30 C31 N34 C32 #32 37 37 45 37 -0.095 0.000 0.035 C32 C31 N34 C30 #30 37 37 45 37 0.095 0.000 0.035 C31 C32 C33 H20 #56 37 37 37 5 0.430 0.000 0.015 C31 C32 H20 C33 #33 37 37 5 37 -0.439 0.000 0.015 C33 C32 H20 C31 #31 37 37 5 37 0.428 0.000 0.015 C28 C33 C32 H21 #57 37 37 37 5 -1.001 0.000 0.015 C28 C33 H21 C32 #32 37 37 5 37 0.995 0.000 0.015 C32 C33 H21 C28 #28 37 37 5 37 -0.985 0.000 0.015 C31 N34 O35 O36 #36 37 45 32 32 0.220 0.000 0.150 C31 N34 O36 O35 #35 37 45 32 32 -0.220 0.000 0.150 O35 N34 O36 C31 #31 32 45 32 37 0.236 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.3909 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 C4 10 2 2 1 5 1.849 0.012 0.000 12.000 0.000 N1 C2 #2 C3 #3 S9 10 2 2 17 0 179.177 0.002 0.000 12.000 0.000 N1 C2 #2 C24 #24 O25 10 2 3 7 1 -178.175 0.003 0.000 2.500 0.000 N1 C2 #2 C24 #24 O26 10 2 3 6 1 3.504 0.009 0.000 2.500 0.000 N1 C5 #5 C4 #4 C3 10 20 1 2 5 7.694 0.336 0.000 0.000 0.350 N1 C5 #5 C4 #4 H1 10 20 1 5 0 -111.790 0.334 0.000 0.000 0.350 N1 C5 #5 C4 #4 H2 10 20 1 5 0 125.962 0.342 0.000 0.000 0.350 N1 C5 #5 C6 #6 C7 10 20 30 3 4 4.484 0.000 0.000 0.000 0.000 N1 C5 #5 C6 #6 C8 10 20 30 2 0 -176.354 0.000 0.000 0.000 0.000 N1 C7 #7 C6 #6 C5 10 3 30 20 4 -4.844 0.013 0.000 1.800 0.000 N1 C7 #7 C6 #6 C8 10 3 30 2 1 175.969 0.009 0.000 1.800 0.000 C2 N1 #1 C5 #5 C4 2 10 20 1 5 -7.145 0.000 0.000 0.000 0.000 C2 N1 #1 C5 #5 C6 2 10 20 30 0 -127.548 0.000 0.000 0.000 0.000 C2 N1 #1 C5 #5 H3 2 10 20 5 0 116.202 0.000 0.000 0.000 0.000 C2 N1 #1 C7 #7 C6 2 10 3 30 2 118.031 4.675 0.000 6.000 0.000 C2 N1 #1 C7 #7 O23 2 10 3 7 0 -56.887 4.209 0.000 6.000 0.000 C2 C3 #3 C4 #4 C5 2 2 1 20 5 -6.064 -0.634 0.000 0.000 -0.650 C2 C3 #3 C4 #4 H1 2 2 1 5 0 114.152 -0.716 0.501 -0.410 -0.535 C2 C3 #3 C4 #4 H2 2 2 1 5 0 -124.064 -0.700 0.501 -0.410 -0.535 C2 C3 #3 S9 #9 C10 2 2 17 2 0 74.126 1.317 0.000 1.423 0.000 C2 C3 #3 S9 #9 O16 2 2 17 7 0 -176.524 0.005 0.000 1.423 0.000 C2 C24 #24 O26 #26 C27 2 3 6 1 2 -176.732 0.018 0.000 5.500 0.000 C3 C2 #2 N1 #1 C5 2 2 10 20 0 3.482 0.022 0.000 6.000 0.000 C3 C2 #2 N1 #1 C7 2 2 10 3 0 -101.299 5.770 0.000 6.000 0.000 C3 C2 #2 C24 #24 O25 2 2 3 7 1 0.873 0.362 0.362 1.978 0.000 C3 C2 #2 C24 #24 O26 2 2 3 6 1 -177.448 0.003 -0.143 1.466 0.000 C3 C4 #4 C5 #5 C6 2 1 20 30 0 102.419 0.281 0.000 0.000 0.350 C3 C4 #4 C5 #5 H3 2 1 20 5 0 -114.215 0.342 0.000 0.000 0.350 C3 S9 #9 C10 #10 C11 2 17 2 2 0 71.975 1.287 0.000 1.423 0.000 C3 S9 #9 C10 #10 H4 2 17 2 5 0 -107.371 1.296 0.000 1.423 0.000 C4 C3 #3 C2 #2 C24 1 2 2 3 0 -177.273 0.027 0.000 12.000 0.000 C4 C3 #3 S9 #9 C10 1 2 17 2 0 -108.855 1.274 0.000 1.423 0.000 C4 C3 #3 S9 #9 O16 1 2 17 7 0 0.495 0.000 0.000 1.423 0.000 C4 C5 #5 N1 #1 C7 1 20 10 3 0 115.603 0.000 0.000 0.000 0.000 C4 C5 #5 C6 #6 C7 1 20 30 3 2 -101.605 0.000 0.000 0.000 0.000 C4 C5 #5 C6 #6 C8 1 20 30 2 0 77.557 0.000 0.000 0.000 0.000 C5 N1 #1 C2 #2 C24 20 10 2 3 2 -177.337 0.013 0.000 6.000 0.000 C5 N1 #1 C7 #7 C6 20 10 3 30 4 4.953 0.045 0.000 6.000 0.000 C5 N1 #1 C7 #7 O23 20 10 3 7 0 -169.965 0.182 0.000 6.000 0.000 C5 C4 #4 C3 #3 S9 20 1 2 17 0 176.537 0.000 0.000 0.000 0.000 C5 C6 #6 C7 #7 O23 20 30 3 7 1 169.934 0.055 0.000 1.800 0.000 C5 C6 #6 C8 #8 C17 20 30 2 1 0 -179.859 0.000 0.000 12.000 0.000 C5 C6 #6 C8 #8 C18 20 30 2 1 0 0.183 0.000 0.000 12.000 0.000 C6 C5 #5 N1 #1 C7 30 20 10 3 4 -4.800 0.000 0.000 0.000 0.000 C6 C5 #5 C4 #4 H1 30 20 1 5 0 -17.066 0.285 0.000 0.000 0.350 C6 C5 #5 C4 #4 H2 30 20 1 5 0 -139.314 0.268 0.000 0.000 0.350 C6 C8 #8 C17 #17 H10 30 2 1 5 0 -121.241 -0.649 0.000 0.000 -0.650 C6 C8 #8 C17 #17 H11 30 2 1 5 0 -1.139 -0.649 0.000 0.000 -0.650 C6 C8 #8 C17 #17 H12 30 2 1 5 0 119.162 -0.650 0.000 0.000 -0.650 C6 C8 #8 C18 #18 O19 30 2 1 6 0 -2.619 -0.647 0.000 0.000 -0.650 C6 C8 #8 C18 #18 H13 30 2 1 5 0 117.749 -0.648 0.000 0.000 -0.650 C6 C8 #8 C18 #18 H14 30 2 1 5 0 -122.663 -0.647 0.000 0.000 -0.650 C7 N1 #1 C2 #2 C24 3 10 2 3 2 77.881 5.736 0.000 6.000 0.000 C7 N1 #1 C5 #5 H3 3 10 20 5 0 -121.050 0.000 0.000 0.000 0.000 C7 C6 #6 C5 #5 H3 3 30 20 5 2 115.937 0.000 0.000 0.000 0.000 C7 C6 #6 C8 #8 C17 3 30 2 1 0 -1.044 0.004 0.000 12.000 0.000 C7 C6 #6 C8 #8 C18 3 30 2 1 0 178.998 0.004 0.000 12.000 0.000 C8 C6 #6 C5 #5 H3 2 30 20 5 0 -64.901 0.000 0.000 0.000 0.000 C8 C6 #6 C7 #7 O23 2 30 3 7 1 -9.254 0.047 0.000 1.800 0.000 C8 C18 #18 O19 #19 C20 2 1 6 3 0 -179.451 0.000 0.000 0.000 0.200 S9 C3 #3 C2 #2 C24 17 2 2 3 0 0.056 0.000 0.000 12.000 0.000 S9 C3 #3 C4 #4 H1 17 2 1 5 0 -63.248 0.000 0.000 0.000 0.000 S9 C3 #3 C4 #4 H2 17 2 1 5 0 58.537 0.000 0.000 0.000 0.000 S9 C10 #10 C11 #11 N12 17 2 2 10 0 -179.250 0.002 0.000 12.000 0.000 S9 C10 #10 C11 #11 H5 17 2 2 5 0 0.599 0.001 0.000 12.000 0.000 C10 C11 #11 N12 #12 C13 2 2 10 3 0 176.412 0.023 0.000 6.000 0.000 C10 C11 #11 N12 #12 H6 2 2 10 28 0 -3.252 0.019 0.000 6.000 0.000 C11 C10 #10 S9 #9 O16 2 2 17 7 0 -36.408 0.501 0.000 1.423 0.000 C11 N12 #12 C13 #13 O14 2 10 3 7 0 -3.739 0.026 0.000 6.000 0.000 C11 N12 #12 C13 #13 C15 2 10 3 1 0 178.155 0.006 0.000 6.000 0.000 N12 C11 #11 C10 #10 H4 10 2 2 5 0 0.083 0.000 0.000 12.000 0.000 N12 C13 #13 C15 #15 H7 10 3 1 5 0 -22.811 -0.232 -0.412 0.693 0.087 N12 C13 #13 C15 #15 H8 10 3 1 5 0 97.997 0.563 -0.412 0.693 0.087 N12 C13 #13 C15 #15 H9 10 3 1 5 0 -142.122 0.279 -0.412 0.693 0.087 C13 N12 #12 C11 #11 H5 3 10 2 5 0 -3.446 0.022 0.000 6.000 0.000 O14 C13 #13 N12 #12 H6 7 3 10 28 0 175.926 0.022 1.435 4.975 -0.454 O14 C13 #13 C15 #15 H7 7 3 1 5 0 159.024 -0.075 0.659 -1.407 0.308 O14 C13 #13 C15 #15 H8 7 3 1 5 0 -80.168 -0.902 0.659 -1.407 0.308 O14 C13 #13 C15 #15 H9 7 3 1 5 0 39.713 0.088 0.659 -1.407 0.308 C15 C13 #13 N12 #12 H6 1 3 10 28 0 -2.180 1.052 -0.294 5.805 1.342 O16 S9 #9 C10 #10 H4 7 17 2 5 0 144.245 0.486 0.000 1.423 0.000 C17 C8 #8 C18 #18 O19 1 2 1 6 0 177.420 0.002 -0.467 0.000 0.490 C17 C8 #8 C18 #18 H13 1 2 1 5 0 -62.213 -0.143 0.000 -0.184 0.220 C17 C8 #8 C18 #18 H14 1 2 1 5 0 57.376 -0.129 0.000 -0.184 0.220 C18 C8 #8 C17 #17 H10 1 2 1 5 0 58.722 -0.134 0.000 -0.184 0.220 C18 C8 #8 C17 #17 H11 1 2 1 5 0 178.823 0.000 0.000 -0.184 0.220 C18 C8 #8 C17 #17 H12 1 2 1 5 0 -60.876 -0.140 0.000 -0.184 0.220 C18 O19 #19 C20 #20 O21 1 6 3 7 0 -0.948 -0.251 0.682 7.184 -0.935 C18 O19 #19 C20 #20 C22 1 6 3 1 0 178.980 0.002 -1.244 5.482 0.365 O19 C20 #20 C22 #22 H15 6 3 1 5 0 60.069 -0.469 0.000 -0.624 0.330 O19 C20 #20 C22 #22 H16 6 3 1 5 0 179.127 0.000 0.000 -0.624 0.330 O19 C20 #20 C22 #22 H17 6 3 1 5 0 -61.741 -0.483 0.000 -0.624 0.330 C20 O19 #19 C18 #18 H13 3 6 1 5 0 60.357 0.427 0.572 0.000 -0.304 C20 O19 #19 C18 #18 H14 3 6 1 5 0 -59.464 0.431 0.572 0.000 -0.304 O21 C20 #20 C22 #22 H15 7 3 1 5 0 -120.002 -0.582 0.659 -1.407 0.308 O21 C20 #20 C22 #22 H16 7 3 1 5 0 -0.944 0.966 0.659 -1.407 0.308 O21 C20 #20 C22 #22 H17 7 3 1 5 0 118.188 -0.612 0.659 -1.407 0.308 C24 O26 #26 C27 #27 C28 3 6 1 37 0 83.455 0.066 0.000 0.000 0.200 C24 O26 #26 C27 #27 H18 3 6 1 5 0 -157.807 -0.070 0.572 0.000 -0.304 C24 O26 #26 C27 #27 H19 3 6 1 5 0 -41.962 0.436 0.572 0.000 -0.304 O25 C24 #24 O26 #26 C27 7 3 6 1 0 4.971 -0.185 0.682 7.184 -0.935 O26 C27 #27 C28 #28 C29 6 1 37 37 0 -123.738 0.149 0.000 0.000 0.150 O26 C27 #27 C28 #28 C33 6 1 37 37 0 56.190 0.001 0.000 0.000 0.150 C27 C28 #28 C29 #29 C30 1 37 37 37 0 179.930 0.000 0.000 7.000 0.000 C27 C28 #28 C29 #29 H22 1 37 37 5 0 0.708 0.001 0.000 7.000 0.000 C27 C28 #28 C33 #33 C32 1 37 37 37 0 -179.835 0.000 0.000 7.000 0.000 C27 C28 #28 C33 #33 H21 1 37 37 5 0 -0.992 0.002 0.000 7.000 0.000 C28 C29 #29 C30 #30 C31 37 37 37 37 0 -0.035 0.000 0.000 7.000 0.000 C28 C29 #29 C30 #30 H23 37 37 37 5 0 -179.707 0.000 0.000 7.000 0.000 C28 C33 #33 C32 #32 C31 37 37 37 37 0 -0.153 0.000 0.000 7.000 0.000 C28 C33 #33 C32 #32 H20 37 37 37 5 0 179.356 0.001 0.000 7.000 0.000 C29 C28 #28 C27 #27 H18 37 37 1 5 0 118.307 0.065 0.000 -0.420 0.391 C29 C28 #28 C27 #27 H19 37 37 1 5 0 0.941 0.391 0.000 -0.420 0.391 C29 C28 #28 C33 #33 C32 37 37 37 37 0 0.093 0.000 0.000 7.000 0.000 C29 C28 #28 C33 #33 H21 37 37 37 5 0 178.936 0.002 0.000 7.000 0.000 C29 C30 #30 C31 #31 C32 37 37 37 37 0 -0.025 0.000 0.000 7.000 0.000 C29 C30 #30 C31 #31 N34 37 37 37 45 0 -179.915 0.000 0.000 7.000 0.000 C30 C29 #29 C28 #28 C33 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C30 C31 #31 C32 #32 C33 37 37 37 37 0 0.118 0.000 0.000 7.000 0.000 C30 C31 #31 C32 #32 H20 37 37 37 5 0 -179.377 0.001 0.000 7.000 0.000 C30 C31 #31 N34 #34 O35 37 37 45 32 0 1.124 0.001 0.000 1.800 0.000 C30 C31 #31 N34 #34 O36 37 37 45 32 0 -178.626 0.001 0.000 1.800 0.000 C31 C30 #30 C29 #29 H22 37 37 37 5 0 179.195 0.001 0.000 7.000 0.000 C31 C32 #32 C33 #33 H21 37 37 37 5 0 -179.007 0.002 0.000 7.000 0.000 C32 C31 #31 C30 #30 H23 37 37 37 5 0 179.639 0.000 0.000 7.000 0.000 C32 C31 #31 N34 #34 O35 37 37 45 32 0 -178.766 0.001 0.000 1.800 0.000 C32 C31 #31 N34 #34 O36 37 37 45 32 0 1.483 0.001 0.000 1.800 0.000 C33 C28 #28 C27 #27 H18 37 37 1 5 0 -61.766 -0.325 0.000 -0.420 0.391 C33 C28 #28 C27 #27 H19 37 37 1 5 0 -179.131 0.000 0.000 -0.420 0.391 C33 C28 #28 C29 #29 H22 37 37 37 5 0 -179.220 0.001 0.000 7.000 0.000 C33 C32 #32 C31 #31 N34 37 37 37 45 0 -179.992 0.000 0.000 7.000 0.000 N34 C31 #31 C30 #30 H23 45 37 37 5 0 -0.251 0.000 0.000 7.000 0.000 N34 C31 #31 C32 #32 H20 45 37 37 5 0 0.513 0.001 0.000 7.000 0.000 H1 C4 #4 C5 #5 H3 5 1 20 5 0 126.301 0.335 0.000 0.000 0.344 H2 C4 #4 C5 #5 H3 5 1 20 5 0 4.053 0.340 0.000 0.000 0.344 H4 C10 #10 C11 #11 H5 5 2 2 5 0 179.933 0.000 0.000 12.000 0.000 H5 C11 #11 N12 #12 H6 5 2 10 28 0 176.890 0.018 0.000 6.000 0.000 H20 C32 #32 C33 #33 H21 5 37 37 5 0 0.502 0.001 0.000 7.000 0.000 H22 C29 #29 C30 #30 H23 5 37 37 5 0 -0.476 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 24.6512 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 9.788 48.184 117.615 -69.431 -41.403 3.008 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 C2 #2 3.118 1.180 2.102 -0.922 -2.328 4.193 0.068 C6 #6 C3 #3 3.391 0.332 0.870 -0.538 1.428 4.193 0.068 C7 #7 C3 #3 3.184 0.629 1.313 -0.684 -4.438 4.095 0.067 C7 #7 C4 #4 3.112 0.543 1.192 -0.648 7.631 3.961 0.068 C8 #8 N1 #1 3.388 0.168 0.605 -0.437 7.004 4.055 0.068 C8 #8 C2 #2 4.422 -0.062 0.034 -0.096 -2.248 4.193 0.068 C8 #8 C3 #3 4.544 -0.056 0.024 -0.080 1.458 4.193 0.068 C8 #8 C4 #4 3.569 0.027 0.343 -0.316 -2.334 4.075 0.067 S9 #9 N1 #1 3.969 -0.129 0.197 -0.326 -9.474 4.092 0.133 S9 #9 C5 #5 4.077 -0.131 0.146 -0.277 8.500 4.111 0.131 S9 #9 C6 #6 5.065 -0.069 0.012 -0.082 -6.045 4.225 0.135 S9 #9 C7 #7 4.822 -0.078 0.017 -0.095 18.538 4.130 0.132 C10 #10 N1 #1 4.544 -0.049 0.015 -0.064 2.677 4.055 0.068 C10 #10 C2 #2 3.373 0.367 0.924 -0.557 -0.844 4.193 0.068 C10 #10 C4 #4 3.807 -0.051 0.157 -0.208 -0.839 4.075 0.067 C11 #11 C2 #2 4.025 -0.063 0.114 -0.177 -0.412 4.193 0.068 C11 #11 C3 #3 3.273 0.601 1.277 -0.676 0.253 4.193 0.068 C11 #11 C4 #4 3.918 -0.062 0.110 -0.172 -0.474 4.075 0.067 N12 #12 C3 #3 4.494 -0.051 0.018 -0.069 3.238 4.055 0.068 N12 #12 S9 #9 4.022 -0.132 0.167 -0.299 -12.792 4.092 0.133 C13 #13 C10 #10 3.653 -0.005 0.277 -0.282 -3.597 4.095 0.067 O14 #14 C10 #10 4.167 -0.054 0.027 -0.081 4.219 3.916 0.061 O14 #14 C11 #11 2.832 1.490 2.480 -0.990 2.020 3.916 0.061 C15 #15 C11 #11 3.727 -0.035 0.203 -0.238 -0.165 4.075 0.067 O16 #16 C2 #2 3.876 -0.061 0.069 -0.130 -3.914 3.916 0.061 O16 #16 C4 #4 2.975 0.448 1.043 -0.594 -5.689 3.747 0.067 O16 #16 C11 #11 2.991 0.741 1.439 -0.698 1.679 3.916 0.061 C17 #17 N1 #1 4.357 -0.052 0.017 -0.069 -4.103 3.914 0.070 C17 #17 C5 #5 3.996 -0.067 0.056 -0.123 3.088 3.938 0.068 C17 #17 C7 #7 3.203 0.332 0.870 -0.538 7.416 3.961 0.068 C18 #18 N1 #1 4.460 -0.047 0.013 -0.059 -12.132 3.914 0.070 C18 #18 C4 #4 3.934 -0.068 0.069 -0.136 4.817 3.938 0.068 C18 #18 C5 #5 3.318 0.135 0.548 -0.413 11.224 3.938 0.068 C18 #18 C7 #7 3.968 -0.068 0.066 -0.134 18.170 3.961 0.068 O19 #19 N1 #1 4.278 -0.047 0.012 -0.059 13.000 3.742 0.071 O19 #19 C4 #4 3.194 0.117 0.517 -0.400 -6.083 3.771 0.068 O19 #19 C5 #5 2.866 0.886 1.691 -0.804 -17.778 3.771 0.068 O19 #19 C6 #6 2.805 1.816 2.935 -1.119 9.003 3.936 0.063 O19 #19 C7 #7 4.236 -0.049 0.016 -0.066 -23.352 3.799 0.067 O19 #19 C17 #17 3.778 -0.068 0.066 -0.134 -3.866 3.771 0.068 C20 #20 C4 #4 4.206 -0.060 0.031 -0.091 7.106 3.961 0.068 C20 #20 C5 #5 4.110 -0.064 0.042 -0.106 19.094 3.961 0.068 C20 #20 C6 #6 4.166 -0.066 0.054 -0.120 -12.458 4.095 0.067 C20 #20 C8 #8 3.667 -0.010 0.264 -0.275 -10.836 4.095 0.067 O21 #21 C8 #8 4.165 -0.054 0.027 -0.081 11.020 3.916 0.061 O21 #21 C18 #18 2.660 2.011 3.227 -1.216 -21.903 3.747 0.067 C22 #22 C4 #4 4.168 -0.061 0.033 -0.093 0.664 3.938 0.068 C22 #22 C5 #5 4.383 -0.050 0.017 -0.067 1.659 3.938 0.068 C22 #22 C18 #18 3.658 -0.048 0.172 -0.219 1.714 3.938 0.068 O23 #23 C2 #2 3.064 0.518 1.115 -0.597 -5.625 3.916 0.061 O23 #23 C3 #3 4.014 -0.059 0.044 -0.104 3.829 3.916 0.061 O23 #23 C4 #4 4.182 -0.049 0.016 -0.065 -6.182 3.747 0.067 O23 #23 C5 #5 3.280 0.028 0.345 -0.317 -15.475 3.747 0.067 O23 #23 C8 #8 3.273 0.149 0.540 -0.391 10.484 3.916 0.061 O23 #23 C17 #17 3.342 -0.005 0.276 -0.281 -7.712 3.747 0.067 C24 #24 C4 #4 3.800 -0.063 0.115 -0.178 6.309 3.961 0.068 C24 #24 C5 #5 3.752 -0.059 0.134 -0.193 16.778 3.961 0.068 C24 #24 C6 #6 4.341 -0.060 0.031 -0.091 -12.807 4.095 0.067 C24 #24 C7 #7 3.234 0.309 0.834 -0.525 37.508 3.984 0.068 C24 #24 S9 #9 3.275 0.915 2.107 -1.192 20.509 4.130 0.132 C24 #24 C10 #10 3.575 0.034 0.359 -0.324 -6.076 4.095 0.067 C24 #24 C11 #11 4.506 -0.052 0.019 -0.071 -2.109 4.095 0.067 C24 #24 O23 #23 3.432 -0.028 0.217 -0.245 -38.356 3.776 0.066 O25 #25 N1 #1 3.637 -0.069 0.092 -0.161 15.171 3.717 0.070 O25 #25 C3 #3 2.989 0.746 1.446 -0.700 3.839 3.916 0.061 O25 #25 C7 #7 4.353 -0.041 0.010 -0.052 -30.138 3.776 0.066 O25 #25 S9 #9 3.016 1.495 2.873 -1.379 -23.955 3.959 0.118 O25 #25 C10 #10 3.187 0.265 0.729 -0.464 5.497 3.916 0.061 O25 #25 C11 #11 4.347 -0.046 0.016 -0.061 1.765 3.916 0.061 O26 #26 N1 #1 2.676 1.981 3.223 -1.242 15.477 3.742 0.071 O26 #26 C3 #3 3.624 -0.038 0.176 -0.215 2.396 3.936 0.063 O26 #26 C5 #5 4.138 -0.054 0.020 -0.074 -12.376 3.771 0.068 O26 #26 C6 #6 4.467 -0.043 0.012 -0.055 7.587 3.936 0.063 O26 #26 C7 #7 3.136 0.219 0.685 -0.467 -31.413 3.799 0.067 O26 #26 S9 #9 4.606 -0.075 0.018 -0.093 -11.899 3.978 0.122 O26 #26 O23 #23 3.056 0.058 0.444 -0.387 26.205 3.526 0.076 C27 #27 N1 #1 4.104 -0.065 0.038 -0.102 -13.340 3.914 0.070 C27 #27 C2 #2 3.664 -0.016 0.250 -0.266 3.504 4.075 0.067 C27 #27 C7 #7 4.421 -0.050 0.016 -0.066 22.047 3.961 0.068 C27 #27 O23 #23 4.067 -0.055 0.023 -0.078 -19.472 3.747 0.067 C27 #27 O25 #25 2.703 1.673 2.771 -1.098 -21.835 3.747 0.067 C28 #28 C2 #2 4.347 -0.064 0.043 -0.107 -1.337 4.193 0.068 C28 #28 O23 #23 4.057 -0.058 0.039 -0.097 6.614 3.916 0.061 C28 #28 C24 #24 3.102 0.911 1.719 -0.808 -7.999 4.095 0.067 C28 #28 O25 #25 3.261 0.163 0.563 -0.400 8.204 3.916 0.061 C29 #29 C24 #24 3.839 -0.053 0.151 -0.204 -9.036 4.095 0.067 C29 #29 O25 #25 3.540 -0.020 0.215 -0.235 7.909 3.916 0.061 C29 #29 O26 #26 3.537 -0.014 0.237 -0.251 4.478 3.936 0.063 C30 #30 C27 #27 3.816 -0.052 0.152 -0.204 -4.092 4.075 0.067 C31 #31 C27 #27 4.311 -0.060 0.032 -0.092 4.289 4.075 0.067 C31 #31 C28 #28 2.801 3.870 5.695 -1.824 -1.667 4.193 0.068 C32 #32 O23 #23 4.191 -0.053 0.025 -0.078 6.694 3.916 0.061 C32 #32 O26 #26 4.297 -0.050 0.020 -0.070 4.927 3.936 0.063 C32 #32 C27 #27 3.816 -0.052 0.152 -0.204 -4.093 4.075 0.067 C32 #32 C29 #29 2.801 3.871 5.695 -1.825 1.965 4.193 0.068 C33 #33 C2 #2 4.705 -0.049 0.015 -0.064 -1.293 4.193 0.068 C33 #33 C7 #7 4.377 -0.058 0.028 -0.087 -7.888 4.095 0.067 C33 #33 O23 #23 3.415 0.033 0.329 -0.297 8.193 3.916 0.061 C33 #33 C24 #24 3.795 -0.046 0.174 -0.220 -9.141 4.095 0.067 C33 #33 O25 #25 4.236 -0.051 0.022 -0.073 6.624 3.916 0.061 C33 #33 O26 #26 2.982 0.850 1.606 -0.756 5.297 3.936 0.063 C33 #33 C30 #30 2.798 3.920 5.760 -1.840 1.968 4.193 0.068 N34 #34 C28 #28 4.269 -0.066 0.043 -0.109 -10.007 4.115 0.069 N34 #34 C29 #29 3.760 -0.035 0.214 -0.249 -8.893 4.115 0.069 N34 #34 C33 #33 3.758 -0.035 0.216 -0.250 -8.898 4.115 0.069 O35 #35 C29 #29 4.138 -0.060 0.036 -0.096 6.185 3.955 0.064 O35 #35 C30 #30 2.741 2.530 3.901 -1.371 6.960 3.955 0.064 O35 #35 C32 #32 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064 O36 #36 C30 #30 3.586 -0.025 0.219 -0.244 5.343 3.955 0.064 O36 #36 C32 #32 2.744 2.508 3.871 -1.364 6.954 3.955 0.064 O36 #36 C33 #33 4.139 -0.060 0.036 -0.095 6.183 3.955 0.064 H1 #37 N1 #1 3.108 0.016 0.160 -0.145 0.000 3.563 0.030 H1 #37 C2 #2 3.055 0.130 0.330 -0.200 0.000 3.793 0.025 H1 #37 C6 #6 2.747 0.590 0.986 -0.395 0.000 3.793 0.025 H1 #37 C7 #7 3.417 -0.022 0.060 -0.082 0.000 3.633 0.027 H1 #37 C8 #8 3.350 0.004 0.115 -0.110 0.000 3.793 0.025 H1 #37 S9 #9 3.176 0.149 0.474 -0.325 0.000 3.841 0.047 H1 #37 O16 #16 2.969 -0.013 0.125 -0.138 0.000 3.280 0.036 H1 #37 C18 #18 3.582 -0.028 0.030 -0.058 0.000 3.599 0.028 H1 #37 O19 #19 2.987 -0.008 0.134 -0.142 0.000 3.325 0.035 H2 #38 N1 #1 3.191 -0.005 0.117 -0.122 0.000 3.563 0.030 H2 #38 C2 #2 3.113 0.090 0.267 -0.177 0.000 3.793 0.025 H2 #38 C6 #6 3.459 -0.012 0.078 -0.090 0.000 3.793 0.025 H2 #38 S9 #9 3.137 0.193 0.546 -0.353 0.000 3.841 0.047 H2 #38 C10 #10 3.702 -0.024 0.033 -0.058 0.000 3.793 0.025 H2 #38 C11 #11 3.444 -0.010 0.082 -0.092 0.000 3.793 0.025 H2 #38 O16 #16 2.908 0.003 0.161 -0.158 0.000 3.280 0.036 H2 #38 O19 #19 3.258 -0.035 0.046 -0.081 0.000 3.325 0.035 H2 #38 C22 #22 3.579 -0.028 0.030 -0.058 0.000 3.599 0.028 H3 #39 C2 #2 3.052 0.132 0.333 -0.202 0.000 3.793 0.025 H3 #39 C3 #3 3.095 0.102 0.286 -0.184 0.000 3.793 0.025 H3 #39 C7 #7 2.860 0.213 0.472 -0.259 0.000 3.633 0.027 H3 #39 C8 #8 3.147 0.072 0.237 -0.166 0.000 3.793 0.025 H3 #39 C18 #18 3.515 -0.028 0.038 -0.066 0.000 3.599 0.028 H3 #39 O19 #19 2.839 0.048 0.245 -0.197 0.000 3.325 0.035 H3 #39 C20 #20 3.923 -0.023 0.010 -0.033 0.000 3.633 0.027 H3 #39 H1 #37 2.986 -0.022 0.020 -0.042 0.000 2.970 0.022 H3 #39 H2 #38 2.350 0.155 0.352 -0.197 0.000 2.970 0.022 H4 #40 C2 #2 3.760 -0.025 0.027 -0.052 1.613 3.793 0.025 H4 #40 C3 #3 3.431 -0.009 0.086 -0.094 -0.882 3.793 0.025 H4 #40 N12 #12 2.649 0.519 0.924 -0.405 -7.461 3.563 0.030 H4 #40 O16 #16 3.558 -0.030 0.013 -0.042 -5.177 3.280 0.036 H4 #40 C24 #24 3.518 -0.026 0.041 -0.068 9.852 3.633 0.027 H4 #40 O25 #25 2.862 0.019 0.195 -0.176 -9.751 3.280 0.036 H5 #41 C3 #3 3.201 0.047 0.195 -0.148 -1.259 3.793 0.025 H5 #41 C4 #4 3.425 -0.025 0.053 -0.078 1.981 3.599 0.028 H5 #41 S9 #9 2.869 0.779 1.405 -0.626 4.966 3.841 0.047 H5 #41 C13 #13 2.608 0.732 1.199 -0.467 7.996 3.633 0.027 H5 #41 O14 #14 2.509 0.431 0.842 -0.411 -11.095 3.280 0.036 H5 #41 O16 #16 2.669 0.158 0.434 -0.276 -9.160 3.280 0.036 H5 #41 H2 #38 2.722 -0.012 0.064 -0.076 0.000 2.970 0.022 H5 #41 H4 #40 3.092 -0.020 0.013 -0.033 1.784 2.970 0.022 H6 #42 C10 #10 2.591 0.398 0.764 -0.366 -3.280 3.403 0.031 H6 #42 C15 #15 2.518 0.367 0.731 -0.364 2.189 3.276 0.033 H6 #42 H4 #40 2.424 0.015 0.121 -0.106 7.449 2.792 0.021 H7 #43 C11 #11 3.873 -0.024 0.019 -0.043 0.000 3.793 0.025 H7 #43 N12 #12 2.514 0.963 1.528 -0.565 0.000 3.563 0.030 H7 #43 O14 #14 3.260 -0.036 0.039 -0.075 0.000 3.280 0.036 H7 #43 H6 #42 2.200 0.162 0.360 -0.198 0.000 2.792 0.021 H8 #44 N12 #12 2.981 0.071 0.260 -0.189 0.000 3.563 0.030 H8 #44 O14 #14 2.845 0.026 0.209 -0.183 0.000 3.280 0.036 H9 #45 N12 #12 3.255 -0.015 0.092 -0.107 0.000 3.563 0.030 H9 #45 O14 #14 2.609 0.238 0.557 -0.320 0.000 3.280 0.036 H10 #46 C6 #6 3.220 0.040 0.182 -0.142 0.000 3.793 0.025 H10 #46 C18 #18 2.765 0.314 0.624 -0.310 0.000 3.599 0.028 H11 #47 C6 #6 2.660 0.850 1.335 -0.485 0.000 3.793 0.025 H11 #47 C7 #7 2.813 0.274 0.563 -0.288 0.000 3.633 0.027 H11 #47 C18 #18 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H11 #47 O23 #23 2.582 0.281 0.623 -0.342 0.000 3.280 0.036 H12 #48 C6 #6 3.209 0.044 0.190 -0.146 0.000 3.793 0.025 H12 #48 C18 #18 2.782 0.287 0.585 -0.298 0.000 3.599 0.028 H13 #49 C6 #6 3.215 0.042 0.186 -0.144 0.000 3.793 0.025 H13 #49 C17 #17 2.778 0.294 0.595 -0.301 0.000 3.599 0.028 H13 #49 C20 #20 2.611 0.723 1.187 -0.464 0.000 3.633 0.027 H13 #49 O21 #21 2.622 0.218 0.527 -0.309 0.000 3.280 0.036 H13 #49 H10 #46 2.571 0.017 0.128 -0.110 0.000 2.970 0.022 H14 #50 C6 #6 3.241 0.032 0.169 -0.137 0.000 3.793 0.025 H14 #50 C17 #17 2.739 0.359 0.689 -0.329 0.000 3.599 0.028 H14 #50 C20 #20 2.601 0.756 1.232 -0.476 0.000 3.633 0.027 H14 #50 O21 #21 2.618 0.223 0.535 -0.312 0.000 3.280 0.036 H14 #50 H10 #46 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H14 #50 H12 #48 2.547 0.025 0.143 -0.117 0.000 2.970 0.022 H15 #51 O19 #19 2.613 0.282 0.619 -0.337 0.000 3.325 0.035 H15 #51 O21 #21 3.110 -0.032 0.071 -0.102 0.000 3.280 0.036 H16 #52 O19 #19 3.279 -0.035 0.042 -0.077 0.000 3.325 0.035 H16 #52 O21 #21 2.556 0.329 0.693 -0.364 0.000 3.280 0.036 H17 #53 C4 #4 3.625 -0.028 0.026 -0.054 0.000 3.599 0.028 H17 #53 O19 #19 2.625 0.261 0.588 -0.327 0.000 3.325 0.035 H17 #53 O21 #21 3.101 -0.031 0.074 -0.104 0.000 3.280 0.036 H17 #53 H2 #38 2.971 -0.022 0.021 -0.043 0.000 2.970 0.022 H18 #54 C24 #24 3.235 -0.001 0.116 -0.117 0.000 3.633 0.027 H18 #54 C29 #29 3.218 0.040 0.184 -0.143 0.000 3.793 0.025 H18 #54 C33 #33 2.822 0.425 0.759 -0.333 0.000 3.793 0.025 H19 #55 C2 #2 3.980 -0.023 0.013 -0.036 0.000 3.793 0.025 H19 #55 C24 #24 2.548 0.952 1.494 -0.543 0.000 3.633 0.027 H19 #55 O25 #25 2.455 0.580 1.052 -0.472 0.000 3.280 0.036 H19 #55 C29 #29 2.645 0.907 1.411 -0.504 0.000 3.793 0.025 H19 #55 C30 #30 4.040 -0.022 0.011 -0.033 0.000 3.793 0.025 H19 #55 C33 #33 3.449 -0.011 0.081 -0.091 0.000 3.793 0.025 H20 #56 C28 #28 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025 H20 #56 C29 #29 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025 H20 #56 C30 #30 3.426 -0.008 0.088 -0.095 -1.612 3.793 0.025 H20 #56 N34 #34 2.719 0.500 0.884 -0.384 12.236 3.667 0.028 H20 #56 O36 #36 2.465 0.732 1.251 -0.519 -10.300 3.368 0.034 H21 #57 C7 #7 3.726 -0.027 0.020 -0.046 9.246 3.633 0.027 H21 #57 O23 #23 2.727 0.101 0.341 -0.240 -10.224 3.280 0.036 H21 #57 C24 #24 3.829 -0.025 0.014 -0.039 9.061 3.633 0.027 H21 #57 O26 #26 2.828 0.054 0.256 -0.202 -7.443 3.325 0.035 H21 #57 C27 #27 2.736 0.364 0.696 -0.332 5.679 3.599 0.028 H21 #57 C29 #29 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H21 #57 C30 #30 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H21 #57 C31 #31 3.399 -0.004 0.096 -0.100 1.441 3.793 0.025 H21 #57 H18 #54 2.789 -0.017 0.048 -0.065 0.000 2.970 0.022 H21 #57 H20 #56 2.456 0.068 0.216 -0.148 2.236 2.970 0.022 H22 #58 C24 #24 3.914 -0.023 0.010 -0.034 8.867 3.633 0.027 H22 #58 O25 #25 3.332 -0.036 0.030 -0.065 -8.396 3.280 0.036 H22 #58 C27 #27 2.743 0.351 0.677 -0.326 5.664 3.599 0.028 H22 #58 C31 #31 3.400 -0.004 0.096 -0.100 1.440 3.793 0.025 H22 #58 C32 #32 3.890 -0.024 0.018 -0.042 -1.896 3.793 0.025 H22 #58 C33 #33 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025 H22 #58 H19 #55 2.398 0.109 0.282 -0.173 0.000 2.970 0.022 H23 #59 C28 #28 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025 H23 #59 C32 #32 3.424 -0.008 0.088 -0.096 -1.613 3.793 0.025 H23 #59 C33 #33 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H23 #59 N34 #34 2.716 0.508 0.896 -0.387 12.252 3.667 0.028 H23 #59 O35 #35 2.457 0.759 1.289 -0.530 -10.331 3.368 0.034 H23 #59 H22 #58 2.457 0.067 0.215 -0.148 2.236 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE (ANTIBACTERIAL DRUG 981051406 New Structure Name/Conformational Index: BEWKUJ04 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NM N2 #5 NC=C N3 #6 NPD+ C1 #7 CB C2 #8 CB C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HNCC H6 #23 HNCC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HPD+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 62 N2 #5 40 N3 #6 58 C1 #7 37 C2 #8 37 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 28 H6 #23 28 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 36 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 -1.000 N2 #5 0.000 N3 #6 1.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.849 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.288 N2 #5 -0.900 N3 #6 -0.179 C1 #7 -0.009 C2 #8 -0.150 C3 #9 -0.150 C4 #10 0.100 C5 #11 -0.150 C6 #12 -0.150 C7 #13 0.109 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 C11 #17 0.211 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.400 H6 #23 0.400 H7 #24 0.150 H8 #25 0.150 H9 #26 0.150 H10 #27 0.150 H11 #28 0.457 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -4.78794 Bond Stretching 3.47830 Angle Bending 9.97904 Out-of-Plane Bending 0.77662 Stretch-Bend -0.85376 Bond Torsion Rotatable Bonds 4.07029 Ring Bonds 0.58588 Total Torsion 4.65617 Nonbonded vdW Repulsion 69.65326 vdW Attraction -32.61809 Net vdW 37.03518 Electrostatic -59.85947 RMS gradient = 4.11E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.457 1.450 0.007 0.034 10.748 S1 #1 O2 #3 18 32 0 1.469 1.450 0.019 0.267 10.748 S1 #1 N1 #4 18 62 0 1.597 1.570 0.027 0.274 5.510 S1 #1 C1 #7 18 37 0 1.796 1.770 0.026 0.155 3.281 N1 #4 C7 #13 62 37 0 1.353 1.335 0.018 0.157 7.137 N2 #5 C4 #10 40 37 0 1.401 1.398 0.003 0.003 6.168 N2 #5 H5 #22 40 28 0 1.015 1.018 -0.003 0.005 6.576 N2 #5 H6 #23 40 28 0 1.015 1.018 -0.003 0.006 6.576 N3 #6 C7 #13 58 37 0 1.355 1.326 0.029 0.429 7.432 N3 #6 C11 #17 58 37 0 1.335 1.326 0.009 0.046 7.432 N3 #6 H11 #28 58 36 0 1.036 1.019 0.017 0.130 6.610 C1 #7 C2 #8 37 37 0 1.394 1.374 0.020 0.154 5.573 C1 #7 C6 #12 37 37 0 1.394 1.374 0.020 0.155 5.573 C2 #8 C3 #9 37 37 0 1.397 1.374 0.023 0.205 5.573 C2 #8 H1 #18 37 5 0 1.087 1.084 0.003 0.003 5.306 C3 #9 C4 #10 37 37 0 1.399 1.374 0.025 0.243 5.573 C3 #9 H2 #19 37 5 0 1.086 1.084 0.002 0.002 5.306 C4 #10 C5 #11 37 37 0 1.399 1.374 0.025 0.247 5.573 C5 #11 C6 #12 37 37 0 1.397 1.374 0.023 0.211 5.573 C5 #11 H3 #20 37 5 0 1.086 1.084 0.002 0.002 5.306 C6 #12 H4 #21 37 5 0 1.086 1.084 0.002 0.001 5.306 C7 #13 C8 #14 37 37 0 1.408 1.374 0.034 0.426 5.573 C8 #14 C9 #15 37 37 0 1.395 1.374 0.021 0.171 5.573 C8 #14 H7 #24 37 5 0 1.089 1.084 0.005 0.011 5.306 C9 #15 C10 #16 37 37 0 1.389 1.374 0.015 0.083 5.573 C9 #15 H10 #27 37 5 0 1.088 1.084 0.004 0.005 5.306 C10 #16 C11 #17 37 37 0 1.386 1.374 0.012 0.053 5.573 C10 #16 H9 #26 37 5 0 1.086 1.084 0.002 0.001 5.306 C11 #17 H8 #25 37 5 0 1.083 1.084 -0.001 0.001 5.306 TOTAL BOND STRAIN ENERGY = 3.4783 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 113.604 120.924 -7.320 1.937 1.569 O1 S1 #1 N1 32 18 62 0 114.472 121.426 -6.954 1.474 1.326 O1 S1 #1 C1 32 18 37 0 104.017 105.280 -1.263 0.053 1.497 O2 S1 #1 N1 32 18 62 0 112.316 121.426 -9.110 2.566 1.326 O2 S1 #1 C1 32 18 37 0 104.212 105.280 -1.068 0.038 1.497 N1 S1 #1 C1 62 18 37 0 107.066 110.665 -3.599 0.343 1.178 S1 N1 #4 C7 18 62 37 0 116.934 114.618 2.316 0.142 1.229 C4 N2 #5 H5 37 40 28 0 113.644 110.288 3.356 0.160 0.662 C4 N2 #5 H6 37 40 28 0 113.764 110.288 3.476 0.171 0.662 H5 N2 #5 H6 28 40 28 0 112.563 109.160 3.403 0.139 0.560 C7 N3 #6 C11 37 58 37 0 124.605 122.710 1.895 0.077 0.996 C7 N3 #6 H11 37 58 36 0 115.682 118.713 -3.031 0.134 0.650 C11 N3 #6 H11 37 58 36 0 119.710 118.713 0.997 0.014 0.650 S1 C1 #7 C2 18 37 37 0 119.424 113.991 5.433 0.641 1.029 S1 C1 #7 C6 18 37 37 0 119.775 113.991 5.784 0.724 1.029 C2 C1 #7 C6 37 37 37 0 120.767 119.977 0.790 0.009 0.669 C1 C2 #8 C3 37 37 37 0 119.340 119.977 -0.637 0.006 0.669 C1 C2 #8 H1 37 37 5 0 120.502 120.571 -0.069 0.000 0.563 C3 C2 #8 H1 37 37 5 0 120.146 120.571 -0.425 0.002 0.563 C2 C3 #9 C4 37 37 37 0 120.753 119.977 0.776 0.009 0.669 C2 C3 #9 H2 37 37 5 0 118.906 120.571 -1.665 0.035 0.563 C4 C3 #9 H2 37 37 5 0 120.341 120.571 -0.230 0.001 0.563 N2 C4 #10 C3 40 37 37 0 120.151 121.633 -1.482 0.051 1.045 N2 C4 #10 C5 40 37 37 0 120.144 121.633 -1.489 0.051 1.045 C3 C4 #10 C5 37 37 37 0 118.849 119.977 -1.128 0.019 0.669 C4 C5 #11 C6 37 37 37 0 120.784 119.977 0.807 0.009 0.669 C4 C5 #11 H3 37 37 5 0 120.209 120.571 -0.362 0.002 0.563 C6 C5 #11 H3 37 37 5 0 119.006 120.571 -1.565 0.031 0.563 C1 C6 #12 C5 37 37 37 0 119.286 119.977 -0.691 0.007 0.669 C1 C6 #12 H4 37 37 5 0 120.728 120.571 0.157 0.000 0.563 C5 C6 #12 H4 37 37 5 0 119.975 120.571 -0.596 0.004 0.563 N1 C7 #13 N3 62 37 58 0 123.287 125.987 -2.700 0.165 1.016 N1 C7 #13 C8 62 37 37 0 120.373 124.384 -4.011 0.341 0.941 N3 C7 #13 C8 58 37 37 0 116.332 120.052 -3.720 0.316 1.014 C7 C8 #14 C9 37 37 37 0 120.701 119.977 0.724 0.008 0.669 C7 C8 #14 H7 37 37 5 0 119.824 120.571 -0.747 0.007 0.563 C9 C8 #14 H7 37 37 5 0 119.472 120.571 -1.099 0.015 0.563 C8 C9 #15 C10 37 37 37 0 119.632 119.977 -0.345 0.002 0.669 C8 C9 #15 H10 37 37 5 0 119.880 120.571 -0.691 0.006 0.563 C10 C9 #15 H10 37 37 5 0 120.488 120.571 -0.083 0.000 0.563 C9 C10 #16 C11 37 37 37 0 118.658 119.977 -1.319 0.026 0.669 C9 C10 #16 H9 37 37 5 0 120.682 120.571 0.111 0.000 0.563 C11 C10 #16 H9 37 37 5 0 120.660 120.571 0.089 0.000 0.563 N3 C11 #17 C10 58 37 37 0 120.062 120.052 0.010 0.000 1.014 N3 C11 #17 H8 58 37 5 0 116.185 113.316 2.869 0.124 0.699 C10 C11 #17 H8 37 37 5 0 123.753 120.571 3.182 0.122 0.563 TOTAL ANGLE STRAIN ENERGY = 9.9790 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 113.604 -7.320 0.007 -0.050 0.404 O2 S1 #1 O1 32 18 32 0 113.604 -7.320 0.019 -0.141 0.404 O1 S1 #1 N1 32 18 62 0 114.472 -6.954 0.007 -0.035 0.300 N1 S1 #1 O1 62 18 32 0 114.472 -6.954 0.027 -0.142 0.300 O1 S1 #1 C1 32 18 37 0 104.017 -1.263 0.007 -0.006 0.300 C1 S1 #1 O1 37 18 32 0 104.017 -1.263 0.026 -0.025 0.300 O2 S1 #1 N1 32 18 62 0 112.316 -9.110 0.019 -0.130 0.300 N1 S1 #1 O2 62 18 32 0 112.316 -9.110 0.027 -0.185 0.300 O2 S1 #1 C1 32 18 37 0 104.212 -1.068 0.019 -0.015 0.300 C1 S1 #1 O2 37 18 32 0 104.212 -1.068 0.026 -0.021 0.300 N1 S1 #1 C1 62 18 37 0 107.066 -3.599 0.027 -0.073 0.300 C1 S1 #1 N1 37 18 62 0 107.066 -3.599 0.026 -0.071 0.300 S1 N1 #4 C7 18 62 37 0 116.934 2.316 0.027 0.079 0.500 C7 N1 #4 S1 37 62 18 0 116.934 2.316 0.018 0.031 0.300 C4 N2 #5 H5 37 40 28 0 113.644 3.356 0.003 0.010 0.423 H5 N2 #5 C4 28 40 37 0 113.644 3.356 -0.003 -0.005 0.186 C4 N2 #5 H6 37 40 28 0 113.764 3.476 0.003 0.010 0.423 H6 N2 #5 C4 28 40 37 0 113.764 3.476 -0.003 -0.006 0.186 H5 N2 #5 H6 28 40 28 0 112.563 3.403 -0.003 -0.003 0.094 H6 N2 #5 H5 28 40 28 0 112.563 3.403 -0.003 -0.003 0.094 C7 N3 #6 C11 37 58 37 0 124.605 1.895 0.029 0.042 0.300 C11 N3 #6 C7 37 58 37 0 124.605 1.895 0.009 0.013 0.300 C7 N3 #6 H11 37 58 36 0 115.682 -3.031 0.029 -0.067 0.300 H11 N3 #6 C7 36 58 37 0 115.682 -3.031 0.017 -0.013 0.100 C11 N3 #6 H11 37 58 36 0 119.710 0.997 0.009 0.007 0.300 H11 N3 #6 C11 36 58 37 0 119.710 0.997 0.017 0.004 0.100 S1 C1 #7 C2 18 37 37 0 119.424 5.433 0.026 0.179 0.500 C2 C1 #7 S1 37 37 18 0 119.424 5.433 0.020 0.082 0.300 S1 C1 #7 C6 18 37 37 0 119.775 5.784 0.026 0.191 0.500 C6 C1 #7 S1 37 37 18 0 119.775 5.784 0.020 0.087 0.300 C2 C1 #7 C6 37 37 37 0 120.767 0.790 0.020 -0.016 -0.411 C6 C1 #7 C2 37 37 37 0 120.767 0.790 0.020 -0.016 -0.411 C1 C2 #8 C3 37 37 37 0 119.340 -0.637 0.020 0.013 -0.411 C3 C2 #8 C1 37 37 37 0 119.340 -0.637 0.023 0.015 -0.411 C1 C2 #8 H1 37 37 5 0 120.502 -0.069 0.020 -0.001 0.250 H1 C2 #8 C1 5 37 37 0 120.502 -0.069 0.003 0.000 0.279 C3 C2 #8 H1 37 37 5 0 120.146 -0.425 0.023 -0.006 0.250 H1 C2 #8 C3 5 37 37 0 120.146 -0.425 0.003 -0.001 0.279 C2 C3 #9 C4 37 37 37 0 120.753 0.776 0.023 -0.019 -0.411 C4 C3 #9 C2 37 37 37 0 120.753 0.776 0.025 -0.020 -0.411 C2 C3 #9 H2 37 37 5 0 118.906 -1.665 0.023 -0.024 0.250 H2 C3 #9 C2 5 37 37 0 118.906 -1.665 0.002 -0.003 0.279 C4 C3 #9 H2 37 37 5 0 120.341 -0.230 0.025 -0.004 0.250 H2 C3 #9 C4 5 37 37 0 120.341 -0.230 0.002 0.000 0.279 N2 C4 #10 C3 40 37 37 0 120.151 -1.482 0.003 -0.009 0.901 C3 C4 #10 N2 37 37 40 0 120.151 -1.482 0.025 -0.040 0.429 N2 C4 #10 C5 40 37 37 0 120.144 -1.489 0.003 -0.009 0.901 C5 C4 #10 N2 37 37 40 0 120.144 -1.489 0.025 -0.041 0.429 C3 C4 #10 C5 37 37 37 0 118.849 -1.128 0.025 0.029 -0.411 C5 C4 #10 C3 37 37 37 0 118.849 -1.128 0.025 0.030 -0.411 C4 C5 #11 C6 37 37 37 0 120.784 0.807 0.025 -0.021 -0.411 C6 C5 #11 C4 37 37 37 0 120.784 0.807 0.023 -0.020 -0.411 C4 C5 #11 H3 37 37 5 0 120.209 -0.362 0.025 -0.006 0.250 H3 C5 #11 C4 5 37 37 0 120.209 -0.362 0.002 -0.001 0.279 C6 C5 #11 H3 37 37 5 0 119.006 -1.565 0.023 -0.023 0.250 H3 C5 #11 C6 5 37 37 0 119.006 -1.565 0.002 -0.003 0.279 C1 C6 #12 C5 37 37 37 0 119.286 -0.691 0.020 0.014 -0.411 C5 C6 #12 C1 37 37 37 0 119.286 -0.691 0.023 0.017 -0.411 C1 C6 #12 H4 37 37 5 0 120.728 0.157 0.020 0.002 0.250 H4 C6 #12 C1 5 37 37 0 120.728 0.157 0.002 0.000 0.279 C5 C6 #12 H4 37 37 5 0 119.975 -0.596 0.023 -0.009 0.250 H4 C6 #12 C5 5 37 37 0 119.975 -0.596 0.002 -0.001 0.279 N1 C7 #13 N3 62 37 58 0 123.287 -2.700 0.018 -0.036 0.300 N3 C7 #13 N1 58 37 62 0 123.287 -2.700 0.029 -0.059 0.300 N1 C7 #13 C8 62 37 37 0 120.373 -4.011 0.018 -0.054 0.300 C8 C7 #13 N1 37 37 62 0 120.373 -4.011 0.034 -0.102 0.300 N3 C7 #13 C8 58 37 37 0 116.332 -3.720 0.029 -0.082 0.300 C8 C7 #13 N3 37 37 58 0 116.332 -3.720 0.034 -0.094 0.300 C7 C8 #14 C9 37 37 37 0 120.701 0.724 0.034 -0.025 -0.411 C9 C8 #14 C7 37 37 37 0 120.701 0.724 0.021 -0.016 -0.411 C7 C8 #14 H7 37 37 5 0 119.824 -0.747 0.034 -0.016 0.250 H7 C8 #14 C7 5 37 37 0 119.824 -0.747 0.005 -0.003 0.279 C9 C8 #14 H7 37 37 5 0 119.472 -1.099 0.021 -0.015 0.250 H7 C8 #14 C9 5 37 37 0 119.472 -1.099 0.005 -0.004 0.279 C8 C9 #15 C10 37 37 37 0 119.632 -0.345 0.021 0.008 -0.411 C10 C9 #15 C8 37 37 37 0 119.632 -0.345 0.015 0.005 -0.411 C8 C9 #15 H10 37 37 5 0 119.880 -0.691 0.021 -0.009 0.250 H10 C9 #15 C8 5 37 37 0 119.880 -0.691 0.004 -0.002 0.279 C10 C9 #15 H10 37 37 5 0 120.488 -0.083 0.015 -0.001 0.250 H10 C9 #15 C10 5 37 37 0 120.488 -0.083 0.004 0.000 0.279 C9 C10 #16 C11 37 37 37 0 118.658 -1.319 0.015 0.020 -0.411 C11 C10 #16 C9 37 37 37 0 118.658 -1.319 0.012 0.016 -0.411 C9 C10 #16 H9 37 37 5 0 120.682 0.111 0.015 0.001 0.250 H9 C10 #16 C9 5 37 37 0 120.682 0.111 0.002 0.000 0.279 C11 C10 #16 H9 37 37 5 0 120.660 0.089 0.012 0.001 0.250 H9 C10 #16 C11 5 37 37 0 120.660 0.089 0.002 0.000 0.279 N3 C11 #17 C10 58 37 37 0 120.062 0.010 0.009 0.000 0.300 C10 C11 #17 N3 37 37 58 0 120.062 0.010 0.012 0.000 0.300 N3 C11 #17 H8 58 37 5 0 116.185 2.869 0.009 0.020 0.300 H8 C11 #17 N3 5 37 58 0 116.185 2.869 -0.001 -0.001 0.100 C10 C11 #17 H8 37 37 5 0 123.753 3.182 0.012 0.023 0.250 H8 C11 #17 C10 5 37 37 0 123.753 3.182 -0.001 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.8538 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N2 H5 H6 #23 37 40 28 28 -44.041 0.170 0.004 C4 N2 H6 H5 #22 37 40 28 28 44.092 0.170 0.004 H5 N2 H6 C4 #10 28 40 28 37 -43.599 0.167 0.004 C7 N3 C11 H11 #28 37 58 37 36 0.502 0.000 0.025 C7 N3 H11 C11 #17 37 58 36 37 -0.459 0.000 0.025 C11 N3 H11 C7 #13 37 58 36 37 0.476 0.000 0.025 S1 C1 C2 C6 #12 18 37 37 37 1.814 0.003 0.035 S1 C1 C6 C2 #8 18 37 37 37 -1.821 0.003 0.035 C2 C1 C6 S1 #1 37 37 37 18 1.839 0.003 0.035 C1 C2 C3 H1 #18 37 37 37 5 -1.078 0.000 0.015 C1 C2 H1 C3 #9 37 37 5 37 1.091 0.000 0.015 C3 C2 H1 C1 #7 37 37 5 37 -1.087 0.000 0.015 C2 C3 C4 H2 #19 37 37 37 5 -0.219 0.000 0.015 C2 C3 H2 C4 #10 37 37 5 37 0.215 0.000 0.015 C4 C3 H2 C2 #8 37 37 5 37 -0.218 0.000 0.015 N2 C4 C3 C5 #11 40 37 37 37 -9.253 0.086 0.046 N2 C4 C5 C3 #9 40 37 37 37 9.253 0.086 0.046 C3 C4 C5 N2 #5 37 37 37 40 -9.134 0.084 0.046 C4 C5 C6 H3 #20 37 37 37 5 -0.279 0.000 0.015 C4 C5 H3 C6 #12 37 37 5 37 0.278 0.000 0.015 C6 C5 H3 C4 #10 37 37 5 37 -0.274 0.000 0.015 C1 C6 C5 H4 #21 37 37 37 5 1.014 0.000 0.015 C1 C6 H4 C5 #11 37 37 5 37 -1.028 0.000 0.015 C5 C6 H4 C1 #7 37 37 5 37 1.020 0.000 0.015 N1 C7 N3 C8 #14 62 37 58 37 -0.923 0.001 0.035 N1 C7 C8 N3 #6 62 37 37 58 0.894 0.001 0.035 N3 C7 C8 N1 #4 58 37 37 62 -0.861 0.001 0.035 C7 C8 C9 H7 #24 37 37 37 5 0.511 0.000 0.015 C7 C8 H7 C9 #15 37 37 5 37 -0.507 0.000 0.015 C9 C8 H7 C7 #13 37 37 5 37 0.505 0.000 0.015 C8 C9 C10 H10 #27 37 37 37 5 0.213 0.000 0.015 C8 C9 H10 C10 #16 37 37 5 37 -0.214 0.000 0.015 C10 C9 H10 C8 #14 37 37 5 37 0.215 0.000 0.015 C9 C10 C11 H9 #26 37 37 37 5 -0.076 0.000 0.015 C9 C10 H9 C11 #17 37 37 5 37 0.078 0.000 0.015 C11 C10 H9 C9 #15 37 37 5 37 -0.078 0.000 0.015 N3 C11 C10 H8 #25 58 37 37 5 0.165 0.000 0.035 N3 C11 H8 C10 #16 58 37 5 37 -0.159 0.000 0.035 C10 C11 H8 N3 #6 37 37 5 58 0.171 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7766 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #4 C7 #13 N3 18 62 37 58 0 15.402 0.254 0.000 3.600 0.000 S1 N1 #4 C7 #13 C8 18 62 37 37 0 -165.668 0.221 0.000 3.600 0.000 S1 C1 #7 C2 #8 C3 18 37 37 37 0 -179.594 0.000 0.000 7.000 0.000 S1 C1 #7 C2 #8 H1 18 37 37 5 0 -0.845 0.002 0.000 7.000 0.000 S1 C1 #7 C6 #12 C5 18 37 37 37 0 179.644 0.000 0.000 7.000 0.000 S1 C1 #7 C6 #12 H4 18 37 37 5 0 0.823 0.001 0.000 7.000 0.000 O1 S1 #1 N1 #4 C7 32 18 62 37 0 95.331 0.319 0.000 0.000 0.500 O1 S1 #1 C1 #7 C2 32 18 37 37 0 30.489 -0.707 -0.173 -0.965 -0.610 O1 S1 #1 C1 #7 C6 32 18 37 37 0 -147.420 -0.639 -0.173 -0.965 -0.610 O2 S1 #1 N1 #4 C7 32 18 62 37 0 -36.150 0.171 0.000 0.000 0.500 O2 S1 #1 C1 #7 C2 32 18 37 37 0 149.762 -0.565 -0.173 -0.965 -0.610 O2 S1 #1 C1 #7 C6 32 18 37 37 0 -28.148 -0.712 -0.173 -0.965 -0.610 N1 S1 #1 C1 #7 C2 62 18 37 37 0 -91.062 -1.358 0.000 -1.200 -0.300 N1 S1 #1 C1 #7 C6 62 18 37 37 0 91.028 -1.358 0.000 -1.200 -0.300 N1 C7 #13 N3 #6 C11 62 37 58 37 0 -179.774 0.000 0.000 6.000 0.000 N1 C7 #13 N3 #6 H11 62 37 58 36 0 0.784 0.001 0.000 6.000 0.000 N1 C7 #13 C8 #14 C9 62 37 37 37 0 -179.985 0.000 0.000 7.000 0.000 N1 C7 #13 C8 #14 H7 62 37 37 5 0 0.604 0.001 0.000 7.000 0.000 N2 C4 #10 C3 #9 C2 40 37 37 37 0 174.555 0.063 0.000 7.000 0.000 N2 C4 #10 C3 #9 H2 40 37 37 5 0 -5.191 0.057 0.000 7.000 0.000 N2 C4 #10 C5 #11 C6 40 37 37 37 0 -174.498 0.064 0.000 7.000 0.000 N2 C4 #10 C5 #11 H3 40 37 37 5 0 5.179 0.057 0.000 7.000 0.000 N3 C7 #13 C8 #14 C9 58 37 37 37 0 -0.983 0.002 0.000 7.000 0.000 N3 C7 #13 C8 #14 H7 58 37 37 5 0 179.606 0.000 0.000 7.000 0.000 N3 C11 #17 C10 #16 C9 58 37 37 37 0 -0.099 0.000 0.000 7.000 0.000 N3 C11 #17 C10 #16 H9 58 37 37 5 0 179.990 0.000 0.000 7.000 0.000 C1 S1 #1 N1 #4 C7 37 18 62 37 0 -149.955 0.251 0.000 0.000 0.500 C1 C2 #8 C3 #9 C4 37 37 37 37 0 -1.796 0.007 0.000 7.000 0.000 C1 C2 #8 C3 #9 H2 37 37 37 5 0 177.954 0.009 0.000 7.000 0.000 C1 C6 #12 C5 #11 C4 37 37 37 37 0 1.679 0.006 0.000 7.000 0.000 C1 C6 #12 C5 #11 H3 37 37 37 5 0 -178.002 0.009 0.000 7.000 0.000 C2 C1 #7 C6 #12 C5 37 37 37 37 0 1.763 0.007 0.000 7.000 0.000 C2 C1 #7 C6 #12 H4 37 37 37 5 0 -177.058 0.018 0.000 7.000 0.000 C2 C3 #9 C4 #10 C5 37 37 37 37 0 5.134 0.056 0.000 7.000 0.000 C3 C2 #8 C1 #7 C6 37 37 37 37 0 -1.705 0.006 0.000 7.000 0.000 C3 C4 #10 N2 #5 H5 37 37 40 28 0 29.740 3.015 0.715 2.628 3.355 C3 C4 #10 N2 #5 H6 37 37 40 28 0 160.313 1.134 0.715 2.628 3.355 C3 C4 #10 C5 #11 C6 37 37 37 37 0 -5.076 0.055 0.000 7.000 0.000 C3 C4 #10 C5 #11 H3 37 37 37 5 0 174.601 0.062 0.000 7.000 0.000 C4 C3 #9 C2 #8 H1 37 37 37 5 0 179.451 0.001 0.000 7.000 0.000 C4 C5 #11 C6 #12 H4 37 37 37 5 0 -179.491 0.001 0.000 7.000 0.000 C5 C4 #10 N2 #5 H5 37 37 40 28 0 -160.977 1.064 0.715 2.628 3.355 C5 C4 #10 N2 #5 H6 37 37 40 28 0 -30.404 2.981 0.715 2.628 3.355 C5 C4 #10 C3 #9 H2 37 37 37 5 0 -174.613 0.062 0.000 7.000 0.000 C6 C1 #7 C2 #8 H1 37 37 37 5 0 177.044 0.019 0.000 7.000 0.000 C7 N3 #6 C11 #17 C10 37 58 37 37 0 -0.736 0.001 0.000 6.000 0.000 C7 N3 #6 C11 #17 H8 37 58 37 5 0 179.447 0.001 0.000 6.000 0.000 C7 C8 #14 C9 #15 C10 37 37 37 37 0 0.243 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 H10 37 37 37 5 0 -179.511 0.001 0.000 7.000 0.000 C8 C7 #13 N3 #6 C11 37 37 58 37 0 1.256 0.003 0.000 6.000 0.000 C8 C7 #13 N3 #6 H11 37 37 58 36 0 -178.187 0.006 0.000 6.000 0.000 C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.313 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H9 37 37 37 5 0 -179.776 0.000 0.000 7.000 0.000 C9 C10 #16 C11 #17 H8 37 37 37 5 0 179.703 0.000 0.000 7.000 0.000 C10 C9 #15 C8 #14 H7 37 37 37 5 0 179.656 0.000 0.000 7.000 0.000 C10 C11 #17 N3 #6 H11 37 37 58 36 0 178.686 0.003 0.000 6.000 0.000 C11 C10 #16 C9 #15 H10 37 37 37 5 0 -179.935 0.000 0.000 7.000 0.000 H1 C2 #8 C3 #9 H2 5 37 37 5 0 -0.799 0.001 0.000 7.000 0.000 H3 C5 #11 C6 #12 H4 5 37 37 5 0 0.828 0.001 0.000 7.000 0.000 H7 C8 #14 C9 #15 H10 5 37 37 5 0 -0.098 0.000 0.000 7.000 0.000 H8 C11 #17 N3 #6 H11 5 37 58 36 0 -1.131 0.002 0.000 6.000 0.000 H8 C11 #17 C10 #16 H9 5 37 37 5 0 -0.209 0.000 0.000 7.000 0.000 H9 C10 #16 C9 #15 H10 5 37 37 5 0 -0.023 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.6562 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -18.754 37.035 69.653 -32.618 -59.859 4.070 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #6 S1 #1 2.855 2.444 4.313 -1.869 -13.029 3.853 0.134 N3 #6 O1 #2 3.681 -0.074 0.066 -0.140 10.356 3.650 0.074 N3 #6 O2 #3 2.529 2.923 4.504 -1.582 14.982 3.650 0.074 C1 #7 N2 #5 4.192 -0.065 0.044 -0.109 0.634 4.055 0.068 C1 #7 N3 #6 4.421 -0.048 0.016 -0.064 0.120 3.975 0.064 C2 #8 O1 #2 2.923 1.210 2.120 -0.910 8.167 3.955 0.064 C2 #8 O2 #3 3.816 -0.061 0.101 -0.162 6.280 3.955 0.064 C2 #8 N1 #4 3.546 0.110 0.514 -0.403 2.993 4.174 0.070 C2 #8 N2 #5 3.707 -0.035 0.209 -0.244 8.950 4.055 0.068 C3 #9 S1 #1 4.063 -0.133 0.150 -0.283 -7.712 4.100 0.133 C3 #9 O1 #2 4.290 -0.053 0.022 -0.076 7.460 3.955 0.064 C3 #9 N1 #4 4.774 -0.046 0.012 -0.058 2.975 4.174 0.070 C4 #10 S1 #1 4.592 -0.096 0.030 -0.127 6.074 4.100 0.133 C4 #10 C1 #7 2.796 3.945 5.792 -1.847 -0.079 4.193 0.068 C5 #11 S1 #1 4.066 -0.133 0.148 -0.281 -7.706 4.100 0.133 C5 #11 O2 #3 4.299 -0.053 0.022 -0.075 7.445 3.955 0.064 C5 #11 N1 #4 4.777 -0.046 0.012 -0.058 2.973 4.174 0.070 C5 #11 C2 #8 2.791 4.011 5.879 -1.868 1.972 4.193 0.068 C6 #12 O1 #2 3.797 -0.060 0.108 -0.168 6.312 3.955 0.064 C6 #12 O2 #3 2.928 1.187 2.088 -0.901 8.155 3.955 0.064 C6 #12 N1 #4 3.551 0.106 0.506 -0.400 2.989 4.174 0.070 C6 #12 N2 #5 3.707 -0.035 0.209 -0.244 8.948 4.055 0.068 C6 #12 C3 #9 2.792 3.999 5.862 -1.864 1.972 4.193 0.068 C7 #13 O1 #2 3.380 0.085 0.443 -0.358 -5.145 3.955 0.064 C7 #13 O2 #3 2.883 1.432 2.426 -0.994 -6.015 3.955 0.064 C7 #13 C1 #7 3.934 -0.054 0.151 -0.205 -0.061 4.193 0.068 C7 #13 C6 #12 4.561 -0.055 0.023 -0.078 -1.177 4.193 0.068 C8 #14 S1 #1 3.824 -0.100 0.321 -0.420 -8.187 4.100 0.133 C8 #14 O1 #2 4.538 -0.041 0.011 -0.052 7.056 3.955 0.064 C8 #14 O2 #3 4.288 -0.053 0.023 -0.076 7.463 3.955 0.064 C9 #15 S1 #1 4.939 -0.067 0.012 -0.078 -8.478 4.100 0.133 C9 #15 N1 #4 3.669 0.021 0.344 -0.323 2.894 4.174 0.070 C9 #15 N3 #6 2.721 2.875 4.356 -1.481 2.413 3.975 0.064 C10 #16 N1 #4 4.153 -0.070 0.074 -0.144 3.414 4.174 0.070 C10 #16 C7 #13 2.800 3.884 5.713 -1.829 -1.429 4.193 0.068 C11 #17 S1 #1 4.177 -0.131 0.105 -0.236 14.075 4.100 0.133 C11 #17 O2 #3 3.699 -0.050 0.149 -0.199 -12.147 3.955 0.064 C11 #17 N1 #4 3.623 0.049 0.399 -0.351 -4.121 4.174 0.070 C11 #17 C8 #14 2.743 4.733 6.819 -2.085 -2.822 4.193 0.068 H1 #18 S1 #1 2.897 0.357 0.837 -0.480 10.764 3.643 0.054 H1 #18 O1 #2 2.572 0.421 0.816 -0.396 -12.350 3.368 0.034 H1 #18 N1 #4 3.595 -0.024 0.046 -0.070 -3.937 3.763 0.026 H1 #18 C4 #10 3.414 -0.006 0.091 -0.098 1.078 3.793 0.025 H1 #18 C5 #11 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H1 #18 C6 #12 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H2 #19 N2 #5 2.667 0.474 0.861 -0.387 -12.373 3.563 0.030 H2 #19 C1 #7 3.388 -0.002 0.100 -0.103 -0.098 3.793 0.025 H2 #19 C5 #11 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H2 #19 C6 #12 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H2 #19 H1 #18 2.468 0.061 0.204 -0.144 2.225 2.970 0.022 H3 #20 N2 #5 2.665 0.479 0.869 -0.389 -12.383 3.563 0.030 H3 #20 C1 #7 3.389 -0.003 0.100 -0.102 -0.098 3.793 0.025 H3 #20 C2 #8 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H3 #20 C3 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H4 #21 S1 #1 2.909 0.333 0.800 -0.467 10.720 3.643 0.054 H4 #21 O2 #3 2.569 0.427 0.825 -0.398 -12.362 3.368 0.034 H4 #21 N1 #4 3.606 -0.024 0.045 -0.069 -3.925 3.763 0.026 H4 #21 C2 #8 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H4 #21 C3 #9 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H4 #21 C4 #10 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025 H4 #21 H3 #20 2.467 0.061 0.206 -0.144 2.227 2.970 0.022 H5 #22 C3 #9 2.584 0.413 0.786 -0.373 -5.673 3.403 0.031 H5 #22 C5 #11 3.280 -0.030 0.050 -0.080 -4.487 3.403 0.031 H5 #22 H2 #19 2.423 0.015 0.121 -0.106 8.058 2.792 0.021 H6 #23 C3 #9 3.279 -0.030 0.050 -0.080 -4.488 3.403 0.031 H6 #23 C5 #11 2.588 0.404 0.772 -0.369 -5.664 3.403 0.031 H6 #23 H3 #20 2.427 0.014 0.119 -0.105 8.045 2.792 0.021 H7 #24 N1 #4 2.643 0.885 1.394 -0.509 -3.997 3.763 0.026 H7 #24 N3 #6 3.342 -0.032 0.042 -0.075 -1.971 3.409 0.033 H7 #24 C10 #16 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H7 #24 C11 #17 3.832 -0.024 0.022 -0.046 2.707 3.793 0.025 H8 #25 C7 #13 3.321 0.010 0.127 -0.117 1.208 3.793 0.025 H8 #25 C8 #14 3.823 -0.024 0.022 -0.047 -1.929 3.793 0.025 H8 #25 C9 #15 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H9 #26 N3 #6 3.342 -0.032 0.042 -0.075 -1.971 3.409 0.033 H9 #26 C7 #13 3.886 -0.024 0.018 -0.042 1.380 3.793 0.025 H9 #26 C8 #14 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H9 #26 H8 #25 2.541 0.027 0.146 -0.119 2.163 2.970 0.022 H10 #27 C7 #13 3.419 -0.007 0.090 -0.097 1.174 3.793 0.025 H10 #27 C11 #17 3.380 -0.001 0.103 -0.104 2.298 3.793 0.025 H10 #27 H7 #24 2.473 0.058 0.200 -0.142 2.221 2.970 0.022 H10 #27 H9 #26 2.494 0.047 0.181 -0.134 2.202 2.970 0.022 H11 #28 S1 #1 2.408 1.459 2.467 -1.009 52.424 3.305 0.065 H11 #28 O2 #3 1.650 1.170 1.704 -0.534 -58.017 2.494 0.019 H11 #28 N1 #4 2.554 -0.014 0.034 -0.048 -12.592 2.707 0.016 H11 #28 C8 #14 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031 H11 #28 C10 #16 3.297 -0.030 0.047 -0.077 -5.101 3.403 0.031 H11 #28 H8 #25 2.328 0.055 0.193 -0.138 7.180 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: PYRIDOXAL 981051406 New Structure Name/Conformational Index: BIHKEI01 RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 9 8 EXOCYCLIC MULT BOND 12 5 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OM2 O2 #2 OR O3 #3 OR N1 #4 NPD+ C1 #5 CB C2 #6 CB C3 #7 CR C4 #8 CB C5 #9 CB C6 #10 CR C7 #11 CR C8 #12 CB H23 #13 HOR H3 #14 HPD+ H131 #15 HC H132 #16 HC H133 #17 HC H14 #18 HC H161 #19 HC H162 #20 HC H17 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 35 O2 #2 6 O3 #3 6 N1 #4 58 C1 #5 37 C2 #6 37 C3 #7 1 C4 #8 37 C5 #9 37 C6 #10 1 C7 #11 1 C8 #12 37 H23 #13 21 H3 #14 36 H131 #15 5 H132 #16 5 H133 #17 5 H14 #18 5 H161 #19 5 H162 #20 5 H17 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 -1.000 O2 #2 0.000 O3 #3 0.000 N1 #4 1.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 H23 #13 0.000 H3 #14 0.000 H131 #15 0.000 H132 #16 0.000 H133 #17 0.000 H14 #18 0.000 H161 #19 0.000 H162 #20 0.000 H17 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.829 O2 #2 -0.560 O3 #3 -0.680 N1 #4 -0.179 C1 #5 -0.171 C2 #6 0.217 C3 #7 0.143 C4 #8 0.211 C5 #9 -0.143 C6 #10 0.423 C7 #11 0.704 C8 #12 -0.143 H23 #13 0.400 H3 #14 0.457 H131 #15 0.000 H132 #16 0.000 H133 #17 0.000 H14 #18 0.150 H161 #19 0.000 H162 #20 0.000 H17 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -42.47321 Bond Stretching 1.89438 Angle Bending 14.13929 Out-of-Plane Bending 0.05392 Stretch-Bend -0.24419 Bond Torsion Rotatable Bonds 0.85681 Ring Bonds 2.58779 Total Torsion 3.44461 Nonbonded vdW Repulsion 41.28979 vdW Attraction -20.52426 Net vdW 20.76553 Electrostatic -82.52674 RMS gradient = 2.82E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #5 35 37 0 1.271 1.262 0.009 0.052 9.767 O2 #2 C6 #10 6 1 0 1.436 1.418 0.018 0.113 5.047 O2 #2 C7 #11 6 1 0 1.446 1.418 0.028 0.273 5.047 O3 #3 C7 #11 6 1 0 1.414 1.418 -0.004 0.006 5.047 O3 #3 H23 #13 6 21 0 0.982 0.972 0.010 0.055 7.794 N1 #4 C2 #6 58 37 0 1.350 1.326 0.024 0.288 7.432 N1 #4 C4 #8 58 37 0 1.340 1.326 0.014 0.104 7.432 N1 #4 H3 #14 58 36 0 1.015 1.019 -0.004 0.009 6.610 C1 #5 C2 #6 37 37 0 1.411 1.374 0.037 0.516 5.573 C1 #5 C8 #12 37 37 0 1.399 1.374 0.025 0.235 5.573 C2 #6 C3 #7 37 1 0 1.503 1.486 0.017 0.095 4.957 C3 #7 H131 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 H132 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 H133 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #8 C5 #9 37 37 0 1.366 1.374 -0.008 0.024 5.573 C4 #8 H14 #18 37 5 0 1.082 1.084 -0.002 0.002 5.306 C5 #9 C6 #10 37 1 0 1.477 1.486 -0.009 0.031 4.957 C5 #9 C8 #12 37 37 0 1.380 1.374 0.006 0.015 5.573 C6 #10 H161 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #10 H162 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #11 C8 #12 1 37 0 1.501 1.486 0.015 0.074 4.957 C7 #11 H17 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.8944 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C6 O2 #2 C7 1 6 1 0 109.709 106.926 2.783 0.199 1.197 C7 O3 #3 H23 1 6 21 0 102.328 106.503 -4.175 0.312 0.793 C2 N1 #4 C4 37 58 37 0 123.615 122.710 0.905 0.018 0.996 C2 N1 #4 H3 37 58 36 0 117.458 118.713 -1.255 0.023 0.650 C4 N1 #4 H3 37 58 36 0 118.918 118.713 0.205 0.001 0.650 O1 C1 #5 C2 35 37 37 0 123.801 131.858 -8.057 1.449 0.964 O1 C1 #5 C8 35 37 37 0 121.867 131.858 -9.991 2.257 0.964 C2 C1 #5 C8 37 37 37 0 114.320 119.977 -5.657 0.488 0.669 N1 C2 #6 C1 58 37 37 0 120.742 120.052 0.690 0.011 1.014 N1 C2 #6 C3 58 37 1 0 117.255 116.528 0.727 0.012 1.027 C1 C2 #6 C3 37 37 1 0 121.993 120.419 1.574 0.043 0.803 C2 C3 #7 H131 37 1 5 0 111.019 109.491 1.528 0.032 0.627 C2 C3 #7 H132 37 1 5 0 110.456 109.491 0.965 0.013 0.627 C2 C3 #7 H133 37 1 5 0 110.530 109.491 1.039 0.015 0.627 H131 C3 #7 H132 5 1 5 0 107.681 108.836 -1.155 0.015 0.516 H131 C3 #7 H133 5 1 5 0 107.539 108.836 -1.297 0.019 0.516 H132 C3 #7 H133 5 1 5 0 109.524 108.836 0.688 0.005 0.516 N1 C4 #8 C5 58 37 37 0 118.767 120.052 -1.285 0.037 1.014 N1 C4 #8 H14 58 37 5 0 117.081 113.316 3.765 0.212 0.699 C5 C4 #8 H14 37 37 5 0 124.150 120.571 3.579 0.154 0.563 C4 C5 #9 C6 37 37 1 0 131.143 120.419 10.724 1.873 0.803 C4 C5 #9 C8 37 37 37 0 118.976 119.977 -1.001 0.015 0.669 C6 C5 #9 C8 1 37 37 0 109.795 120.419 -10.624 2.134 0.803 O2 C6 #10 C5 6 1 37 0 104.661 107.978 -3.317 0.217 0.878 O2 C6 #10 H161 6 1 5 0 108.857 108.577 0.280 0.001 0.781 O2 C6 #10 H162 6 1 5 0 108.691 108.577 0.114 0.000 0.781 C5 C6 #10 H161 37 1 5 0 111.646 109.491 2.155 0.063 0.627 C5 C6 #10 H162 37 1 5 0 112.447 109.491 2.956 0.118 0.627 H161 C6 #10 H162 5 1 5 0 110.299 108.836 1.463 0.024 0.516 O2 C7 #11 O3 6 1 6 0 110.793 111.368 -0.575 0.008 1.156 O2 C7 #11 C8 6 1 37 0 104.268 107.978 -3.710 0.272 0.878 O2 C7 #11 H17 6 1 5 0 108.636 108.577 0.059 0.000 0.781 O3 C7 #11 C8 6 1 37 0 109.450 107.978 1.472 0.041 0.878 O3 C7 #11 H17 6 1 5 0 110.574 108.577 1.997 0.067 0.781 C8 C7 #11 H17 37 1 5 0 112.957 109.491 3.466 0.161 0.627 C1 C8 #12 C5 37 37 37 0 123.508 119.977 3.531 0.178 0.669 C1 C8 #12 C7 37 37 1 0 127.915 120.419 7.496 0.937 0.803 C5 C8 #12 C7 37 37 1 0 108.485 120.419 -11.934 2.716 0.803 TOTAL ANGLE STRAIN ENERGY = 14.1393 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C6 O2 #2 C7 1 6 1 0 109.709 2.783 0.018 0.039 0.309 C7 O2 #2 C6 1 6 1 0 109.709 2.783 0.028 0.061 0.309 C7 O3 #3 H23 1 6 21 0 102.328 -4.175 -0.004 0.011 0.256 H23 O3 #3 C7 21 6 1 0 102.328 -4.175 0.010 -0.015 0.143 C2 N1 #4 C4 37 58 37 0 123.615 0.905 0.024 0.016 0.300 C4 N1 #4 C2 37 58 37 0 123.615 0.905 0.014 0.010 0.300 C2 N1 #4 H3 37 58 36 0 117.458 -1.255 0.024 -0.022 0.300 H3 N1 #4 C2 36 58 37 0 117.458 -1.255 -0.004 0.001 0.100 C4 N1 #4 H3 37 58 36 0 118.918 0.205 0.014 0.002 0.300 H3 N1 #4 C4 36 58 37 0 118.918 0.205 -0.004 0.000 0.100 O1 C1 #5 C2 35 37 37 0 123.801 -8.057 0.009 -0.053 0.300 C2 C1 #5 O1 37 37 35 0 123.801 -8.057 0.037 -0.226 0.300 O1 C1 #5 C8 35 37 37 0 121.867 -9.991 0.009 -0.066 0.300 C8 C1 #5 O1 37 37 35 0 121.867 -9.991 0.025 -0.187 0.300 C2 C1 #5 C8 37 37 37 0 114.320 -5.657 0.037 0.217 -0.411 C8 C1 #5 C2 37 37 37 0 114.320 -5.657 0.025 0.145 -0.411 N1 C2 #6 C1 58 37 37 0 120.742 0.690 0.024 0.012 0.300 C1 C2 #6 N1 37 37 58 0 120.742 0.690 0.037 0.019 0.300 N1 C2 #6 C3 58 37 1 0 117.255 0.727 0.024 0.013 0.300 C3 C2 #6 N1 1 37 58 0 117.255 0.727 0.017 0.009 0.300 C1 C2 #6 C3 37 37 1 0 121.993 1.574 0.037 0.046 0.311 C3 C2 #6 C1 1 37 37 0 121.993 1.574 0.017 0.032 0.485 C2 C3 #7 H131 37 1 5 0 111.019 1.528 0.017 0.018 0.287 H131 C3 #7 C2 5 1 37 0 111.019 1.528 0.002 0.001 0.074 C2 C3 #7 H132 37 1 5 0 110.456 0.965 0.017 0.012 0.287 H132 C3 #7 C2 5 1 37 0 110.456 0.965 0.002 0.000 0.074 C2 C3 #7 H133 37 1 5 0 110.530 1.039 0.017 0.012 0.287 H133 C3 #7 C2 5 1 37 0 110.530 1.039 0.002 0.000 0.074 H131 C3 #7 H132 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115 H132 C3 #7 H131 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115 H131 C3 #7 H133 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115 H133 C3 #7 H131 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115 H132 C3 #7 H133 5 1 5 0 109.524 0.688 0.002 0.000 0.115 H133 C3 #7 H132 5 1 5 0 109.524 0.688 0.002 0.000 0.115 N1 C4 #8 C5 58 37 37 0 118.767 -1.285 0.014 -0.014 0.300 C5 C4 #8 N1 37 37 58 0 118.767 -1.285 -0.008 0.007 0.300 N1 C4 #8 H14 58 37 5 0 117.081 3.765 0.014 0.040 0.300 H14 C4 #8 N1 5 37 58 0 117.081 3.765 -0.002 -0.002 0.100 C5 C4 #8 H14 37 37 5 0 124.150 3.579 -0.008 -0.017 0.250 H14 C4 #8 C5 5 37 37 0 124.150 3.579 -0.002 -0.006 0.279 C4 C5 #9 C6 37 37 1 0 131.143 10.724 -0.008 -0.064 0.311 C6 C5 #9 C4 1 37 37 0 131.143 10.724 -0.009 -0.120 0.485 C4 C5 #9 C8 37 37 37 0 118.976 -1.001 -0.008 -0.008 -0.411 C8 C5 #9 C4 37 37 37 0 118.976 -1.001 0.006 0.006 -0.411 C6 C5 #9 C8 1 37 37 0 109.795 -10.624 -0.009 0.119 0.485 C8 C5 #9 C6 37 37 1 0 109.795 -10.624 0.006 -0.050 0.311 O2 C6 #10 C5 6 1 37 0 104.661 -3.317 0.018 -0.046 0.310 C5 C6 #10 O2 37 1 6 0 104.661 -3.317 -0.009 0.012 0.160 O2 C6 #10 H161 6 1 5 0 108.857 0.280 0.018 0.006 0.436 H161 C6 #10 O2 5 1 6 0 108.857 0.280 0.001 0.000 0.013 O2 C6 #10 H162 6 1 5 0 108.691 0.114 0.018 0.002 0.436 H162 C6 #10 O2 5 1 6 0 108.691 0.114 0.000 0.000 0.013 C5 C6 #10 H161 37 1 5 0 111.646 2.155 -0.009 -0.014 0.287 H161 C6 #10 C5 5 1 37 0 111.646 2.155 0.001 0.000 0.074 C5 C6 #10 H162 37 1 5 0 112.447 2.956 -0.009 -0.020 0.287 H162 C6 #10 C5 5 1 37 0 112.447 2.956 0.000 0.000 0.074 H161 C6 #10 H162 5 1 5 0 110.299 1.463 0.001 0.001 0.115 H162 C6 #10 H161 5 1 5 0 110.299 1.463 0.000 0.000 0.115 O2 C7 #11 O3 6 1 6 0 110.793 -0.575 0.028 -0.013 0.320 O3 C7 #11 O2 6 1 6 0 110.793 -0.575 -0.004 0.002 0.320 O2 C7 #11 C8 6 1 37 0 104.268 -3.710 0.028 -0.081 0.310 C8 C7 #11 O2 37 1 6 0 104.268 -3.710 0.015 -0.022 0.160 O2 C7 #11 H17 6 1 5 0 108.636 0.059 0.028 0.002 0.436 H17 C7 #11 O2 5 1 6 0 108.636 0.059 0.001 0.000 0.013 O3 C7 #11 C8 6 1 37 0 109.450 1.472 -0.004 -0.005 0.310 C8 C7 #11 O3 37 1 6 0 109.450 1.472 0.015 0.009 0.160 O3 C7 #11 H17 6 1 5 0 110.574 1.997 -0.004 -0.009 0.436 H17 C7 #11 O3 5 1 6 0 110.574 1.997 0.001 0.000 0.013 C8 C7 #11 H17 37 1 5 0 112.957 3.466 0.015 0.036 0.287 H17 C7 #11 C8 5 1 37 0 112.957 3.466 0.001 0.001 0.074 C1 C8 #12 C5 37 37 37 0 123.508 3.531 0.025 -0.090 -0.411 C5 C8 #12 C1 37 37 37 0 123.508 3.531 0.006 -0.022 -0.411 C1 C8 #12 C7 37 37 1 0 127.915 7.496 0.025 0.145 0.311 C7 C8 #12 C1 1 37 37 0 127.915 7.496 0.015 0.133 0.485 C5 C8 #12 C7 37 37 1 0 108.485 -11.934 0.006 -0.057 0.311 C7 C8 #12 C5 1 37 37 0 108.485 -11.934 0.015 -0.212 0.485 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2442 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C4 H3 #14 37 58 37 36 1.025 0.001 0.025 C2 N1 H3 C4 #8 37 58 36 37 -0.962 0.001 0.025 C4 N1 H3 C2 #6 37 58 36 37 0.976 0.001 0.025 O1 C1 C2 C8 #12 35 37 37 37 -1.138 0.001 0.035 O1 C1 C8 C2 #6 35 37 37 37 1.113 0.001 0.035 C2 C1 C8 O1 #1 37 37 37 35 -1.037 0.001 0.035 N1 C2 C1 C3 #7 58 37 37 1 -1.000 0.001 0.035 N1 C2 C3 C1 #5 58 37 1 37 0.967 0.001 0.035 C1 C2 C3 N1 #4 37 37 1 58 -1.014 0.001 0.035 N1 C4 C5 H14 #18 58 37 37 5 0.470 0.000 0.035 N1 C4 H14 C5 #9 58 37 5 37 -0.463 0.000 0.035 C5 C4 H14 N1 #4 37 37 5 58 0.498 0.000 0.035 C4 C5 C6 C8 #12 37 37 1 37 -3.297 0.010 0.040 C4 C5 C8 C6 #10 37 37 37 1 2.838 0.007 0.040 C6 C5 C8 C4 #8 1 37 37 37 -2.638 0.006 0.040 C1 C8 C5 C7 #11 37 37 37 1 -3.080 0.008 0.040 C1 C8 C7 C5 #9 37 37 1 37 3.256 0.009 0.040 C5 C8 C7 C1 #5 37 37 1 37 -2.708 0.006 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0539 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #5 C2 #6 N1 35 37 37 58 0 176.857 0.021 0.000 7.000 0.000 O1 C1 #5 C2 #6 C3 35 37 37 1 0 -1.963 0.008 0.000 7.000 0.000 O1 C1 #5 C8 #12 C5 35 37 37 37 0 -175.603 0.041 0.000 7.000 0.000 O1 C1 #5 C8 #12 C7 35 37 37 1 0 0.491 0.001 0.000 7.000 0.000 O2 C6 #10 C5 #9 C4 6 1 37 37 0 -171.448 0.007 0.000 0.000 0.150 O2 C6 #10 C5 #9 C8 6 1 37 37 5 12.057 0.000 0.000 0.000 0.000 O2 C7 #11 O3 #3 H23 6 1 6 21 0 159.299 -0.462 1.488 -3.401 -0.320 O2 C7 #11 C8 #12 C1 6 1 37 37 0 174.677 0.003 0.000 0.000 0.150 O2 C7 #11 C8 #12 C5 6 1 37 37 5 -8.756 0.000 0.000 0.000 0.000 O3 C7 #11 O2 #2 C6 6 1 6 1 0 -101.038 -0.033 0.229 -0.710 0.722 O3 C7 #11 C8 #12 C1 6 1 37 37 0 -66.751 0.005 0.000 0.000 0.150 O3 C7 #11 C8 #12 C5 6 1 37 37 0 109.816 0.140 0.000 0.000 0.150 N1 C2 #6 C1 #5 C8 58 37 37 37 0 -1.894 0.008 0.000 7.000 0.000 N1 C2 #6 C3 #7 H131 58 37 1 5 0 2.904 0.199 0.000 0.000 0.200 N1 C2 #6 C3 #7 H132 58 37 1 5 0 -116.475 0.198 0.000 0.000 0.200 N1 C2 #6 C3 #7 H133 58 37 1 5 0 122.154 0.199 0.000 0.000 0.200 N1 C4 #8 C5 #9 C6 58 37 37 1 0 -176.397 0.028 0.000 7.000 0.000 N1 C4 #8 C5 #9 C8 58 37 37 37 0 -0.166 0.000 0.000 7.000 0.000 C1 C2 #6 N1 #4 C4 37 37 58 37 0 -0.309 0.000 0.000 6.000 0.000 C1 C2 #6 N1 #4 H3 37 37 58 36 0 -179.154 0.001 0.000 6.000 0.000 C1 C2 #6 C3 #7 H131 37 37 1 5 0 -178.236 0.000 0.000 -0.420 0.391 C1 C2 #6 C3 #7 H132 37 37 1 5 0 62.384 -0.328 0.000 -0.420 0.391 C1 C2 #6 C3 #7 H133 37 37 1 5 0 -58.986 -0.308 0.000 -0.420 0.391 C1 C8 #12 C5 #9 C4 37 37 37 37 0 -2.236 0.011 0.000 7.000 0.000 C1 C8 #12 C5 #9 C6 37 37 37 1 0 174.748 0.059 0.000 7.000 0.000 C1 C8 #12 C7 #11 H17 37 37 1 5 0 56.914 -0.292 0.000 -0.420 0.391 C2 N1 #4 C4 #8 C5 37 58 37 37 0 1.414 0.004 0.000 6.000 0.000 C2 N1 #4 C4 #8 H14 37 58 37 5 0 -178.058 0.007 0.000 6.000 0.000 C2 C1 #5 C8 #12 C5 37 37 37 37 0 3.176 0.021 0.000 7.000 0.000 C2 C1 #5 C8 #12 C7 37 37 37 1 0 179.270 0.001 0.000 7.000 0.000 C3 C2 #6 N1 #4 C4 1 37 58 37 0 178.566 0.004 0.000 6.000 0.000 C3 C2 #6 N1 #4 H3 1 37 58 36 0 -0.279 0.000 0.000 6.000 0.000 C3 C2 #6 C1 #5 C8 1 37 37 37 0 179.285 0.001 0.000 7.000 0.000 C4 C5 #9 C6 #10 H161 37 37 1 5 0 70.954 -0.344 0.000 -0.420 0.391 C4 C5 #9 C6 #10 H162 37 37 1 5 0 -53.642 -0.262 0.000 -0.420 0.391 C4 C5 #9 C8 #12 C7 37 37 37 1 0 -178.987 0.002 0.000 7.000 0.000 C5 C4 #8 N1 #4 H3 37 37 58 36 0 -179.757 0.000 0.000 6.000 0.000 C5 C6 #10 O2 #2 C7 37 1 6 1 5 -17.822 0.300 0.000 -0.200 0.400 C5 C8 #12 C7 #11 H17 37 37 1 5 0 -126.519 0.108 0.000 -0.420 0.391 C6 O2 #2 C7 #11 C8 1 6 1 37 5 16.614 0.313 0.000 -0.200 0.400 C6 O2 #2 C7 #11 H17 1 6 1 5 0 137.310 0.683 0.571 0.319 0.570 C6 C5 #9 C4 #8 H14 1 37 37 5 0 3.036 0.020 0.000 7.000 0.000 C6 C5 #9 C8 #12 C7 1 37 37 1 5 -2.004 0.007 0.000 6.000 0.000 C7 O2 #2 C6 #10 H161 1 6 1 5 0 101.668 0.982 0.571 0.319 0.570 C7 O2 #2 C6 #10 H162 1 6 1 5 0 -138.163 0.665 0.571 0.319 0.570 C8 C5 #9 C4 #8 H14 37 37 37 5 0 179.266 0.001 0.000 7.000 0.000 C8 C5 #9 C6 #10 H161 37 37 1 5 0 -105.541 -0.052 0.000 -0.420 0.391 C8 C5 #9 C6 #10 H162 37 37 1 5 0 129.863 0.118 0.000 -0.420 0.391 C8 C7 #11 O3 #3 H23 37 1 6 21 0 44.863 1.190 0.712 1.320 -0.507 H23 O3 #3 C7 #11 H17 21 6 1 5 0 -80.194 0.169 0.596 -0.276 0.346 H3 N1 #4 C4 #8 H14 36 58 37 5 0 0.770 0.001 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.4446 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -60.904 20.766 41.290 -20.524 -82.527 0.857 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 4.340 -0.054 0.023 -0.077 35.119 4.012 0.065 O3 #3 O1 #1 3.214 0.375 0.919 -0.544 57.349 4.012 0.065 N1 #4 O1 #1 3.577 0.011 0.309 -0.298 10.191 4.049 0.066 C1 #5 O2 #2 3.694 -0.050 0.140 -0.190 6.371 3.936 0.063 C1 #5 O3 #3 3.138 0.394 0.939 -0.545 9.083 3.936 0.063 C2 #6 O3 #3 4.380 -0.047 0.016 -0.062 -11.087 3.936 0.063 C3 #7 O1 #1 2.923 2.244 3.562 -1.318 -9.967 4.141 0.069 C4 #8 O1 #1 4.084 -0.067 0.119 -0.186 -14.050 4.251 0.072 C4 #8 O2 #2 3.649 -0.043 0.162 -0.205 -7.955 3.936 0.063 C4 #8 O3 #3 4.432 -0.044 0.013 -0.058 -10.631 3.936 0.063 C4 #8 C1 #5 2.815 3.694 5.465 -1.770 -3.137 4.193 0.068 C4 #8 C3 #7 3.706 -0.029 0.218 -0.247 2.008 4.075 0.067 C5 #9 O1 #1 3.603 0.121 0.541 -0.420 8.110 4.251 0.072 C5 #9 O3 #3 3.237 0.221 0.668 -0.447 7.394 3.936 0.063 C5 #9 C2 #6 2.746 4.683 6.753 -2.070 -2.780 4.193 0.068 C5 #9 C3 #7 4.245 -0.063 0.039 -0.102 -1.592 4.075 0.067 C6 #10 O1 #1 4.658 -0.049 0.015 -0.064 -24.764 4.141 0.069 C6 #10 O3 #3 3.190 0.122 0.525 -0.403 -22.137 3.771 0.068 C6 #10 N1 #4 3.758 -0.068 0.084 -0.152 -4.958 3.819 0.068 C6 #10 C1 #5 3.682 -0.022 0.236 -0.258 -4.833 4.075 0.067 C6 #10 C2 #6 4.204 -0.064 0.045 -0.108 7.190 4.075 0.067 C7 #11 O1 #1 2.994 1.707 2.838 -1.131 -47.722 4.141 0.069 C7 #11 N1 #4 4.162 -0.055 0.022 -0.078 -9.928 3.819 0.068 C7 #11 C2 #6 3.811 -0.051 0.155 -0.206 9.871 4.075 0.067 C7 #11 C4 #8 3.632 -0.004 0.278 -0.281 10.039 4.075 0.067 C8 #12 N1 #4 2.680 3.353 4.985 -1.632 2.343 3.975 0.064 C8 #12 C3 #7 3.774 -0.045 0.174 -0.219 -1.341 4.075 0.067 H23 #13 O1 #1 2.463 0.000 0.070 -0.070 -43.818 2.768 0.016 H23 #13 C1 #5 2.639 0.306 0.631 -0.325 -8.445 3.403 0.031 H23 #13 C5 #9 3.444 -0.031 0.027 -0.058 -5.455 3.403 0.031 H23 #13 C8 #12 2.347 1.300 1.989 -0.689 -5.965 3.403 0.031 H3 #14 C1 #5 3.303 -0.030 0.046 -0.076 -5.804 3.403 0.031 H3 #14 C3 #7 2.543 0.318 0.659 -0.341 6.298 3.276 0.033 H3 #14 C5 #9 3.247 -0.028 0.057 -0.085 -4.954 3.403 0.031 H3 #14 C8 #12 3.695 -0.026 0.011 -0.037 -5.815 3.403 0.031 H131 #15 O1 #1 3.989 -0.024 0.017 -0.041 0.000 3.879 0.025 H131 #15 N1 #4 2.520 0.614 1.077 -0.463 0.000 3.409 0.033 H131 #15 C1 #5 3.451 -0.011 0.080 -0.091 0.000 3.793 0.025 H131 #15 C4 #8 3.860 -0.024 0.020 -0.044 0.000 3.793 0.025 H131 #15 H3 #14 2.175 0.193 0.406 -0.213 0.000 2.792 0.021 H132 #16 O1 #1 2.959 0.306 0.592 -0.286 0.000 3.879 0.025 H132 #16 N1 #4 3.139 -0.020 0.092 -0.112 0.000 3.409 0.033 H132 #16 C1 #5 2.877 0.329 0.623 -0.294 0.000 3.793 0.025 H133 #17 O1 #1 2.940 0.335 0.633 -0.298 0.000 3.879 0.025 H133 #17 N1 #4 3.174 -0.024 0.081 -0.105 0.000 3.409 0.033 H133 #17 C1 #5 2.856 0.363 0.671 -0.308 0.000 3.793 0.025 H14 #18 C1 #5 3.894 -0.024 0.018 -0.041 -2.160 3.793 0.025 H14 #18 C2 #6 3.318 0.011 0.128 -0.117 2.412 3.793 0.025 H14 #18 C6 #10 2.954 0.103 0.306 -0.203 5.267 3.599 0.028 H14 #18 C8 #12 3.377 -0.001 0.104 -0.105 -1.564 3.793 0.025 H14 #18 H3 #14 2.325 0.057 0.196 -0.139 7.190 2.792 0.021 H161 #19 O3 #3 3.335 -0.035 0.034 -0.069 0.000 3.325 0.035 H161 #19 C4 #8 3.022 0.156 0.371 -0.215 0.000 3.793 0.025 H161 #19 C7 #11 2.947 0.109 0.314 -0.206 0.000 3.599 0.028 H161 #19 C8 #12 2.990 0.187 0.416 -0.230 0.000 3.793 0.025 H162 #20 C4 #8 2.941 0.241 0.496 -0.256 0.000 3.793 0.025 H162 #20 C7 #11 3.193 0.001 0.124 -0.122 0.000 3.599 0.028 H162 #20 C8 #12 3.157 0.067 0.229 -0.162 0.000 3.793 0.025 H162 #20 H14 #18 3.019 -0.021 0.018 -0.039 0.000 2.970 0.022 H17 #21 O1 #1 3.048 0.198 0.435 -0.237 0.000 3.879 0.025 H17 #21 C1 #5 2.964 0.214 0.457 -0.243 0.000 3.793 0.025 H17 #21 C5 #9 3.145 0.073 0.239 -0.166 0.000 3.793 0.025 H17 #21 C6 #10 3.188 0.003 0.126 -0.124 0.000 3.599 0.028 H17 #21 H23 #13 2.381 0.030 0.149 -0.119 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-FLUORO-1-(TETRAHYDRO-2-FURYL)-URACIL (BETA FORM) TEGAFUR 981051406 New Structure Name/Conformational Index: BIPDEJ02 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 14 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 CONN O1 #3 O=CN N2 #4 NC=O C2 #5 C=ON O2 #6 O=CN C3 #7 C=C F1 #8 F C4 #9 C=C C5 #10 CR C6 #11 CR C7 #12 CR C8 #13 CR O3 #14 OR H2 #15 HNCO H4 #16 HC H5 #17 HC H61 #18 HC H62 #19 HC H71 #20 HC H72 #21 HC H81 #22 HC H82 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 3 O1 #3 7 N2 #4 10 C2 #5 3 O2 #6 7 C3 #7 2 F1 #8 11 C4 #9 2 C5 #10 1 C6 #11 1 C7 #12 1 C8 #13 1 O3 #14 6 H2 #15 28 H4 #16 5 H5 #17 5 H61 #18 5 H62 #19 5 H71 #20 5 H72 #21 5 H81 #22 5 H82 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 N2 #4 0.000 C2 #5 0.000 O2 #6 0.000 C3 #7 0.000 F1 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 O3 #14 0.000 H2 #15 0.000 H4 #16 0.000 H5 #17 0.000 H61 #18 0.000 H62 #19 0.000 H71 #20 0.000 H72 #21 0.000 H81 #22 0.000 H82 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.469 C1 #2 0.690 O1 #3 -0.570 N2 #4 -0.490 C2 #5 0.616 O2 #6 -0.570 C3 #7 0.164 F1 #8 -0.149 C4 #9 -0.041 C5 #10 0.580 C6 #11 0.000 C7 #12 0.000 C8 #13 0.280 O3 #14 -0.560 H2 #15 0.370 H4 #16 0.150 H5 #17 0.000 H61 #18 0.000 H62 #19 0.000 H71 #20 0.000 H72 #21 0.000 H81 #22 0.000 H82 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -70.08177 Bond Stretching 1.17056 Angle Bending 8.33035 Out-of-Plane Bending -0.00774 Stretch-Bend 0.06128 Bond Torsion Rotatable Bonds 0.00173 Ring Bonds 2.48318 Total Torsion 2.48491 Nonbonded vdW Repulsion 38.07430 vdW Attraction -21.35834 Net vdW 16.71596 Electrostatic -98.83708 RMS gradient = 4.07E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 3 0 1.393 1.369 0.024 0.229 5.829 N1 #1 C4 #9 10 2 0 1.385 1.362 0.023 0.226 6.329 N1 #1 C5 #10 10 1 0 1.463 1.436 0.027 0.228 4.664 C1 #2 O1 #3 3 7 0 1.229 1.222 0.007 0.043 12.950 C1 #2 N2 #4 3 10 0 1.373 1.369 0.004 0.007 5.829 N2 #4 C2 #5 10 3 0 1.370 1.369 0.001 0.001 5.829 N2 #4 H2 #15 10 28 0 1.008 1.015 -0.007 0.022 6.663 C2 #5 O2 #6 3 7 0 1.226 1.222 0.004 0.011 12.950 C2 #5 C3 #7 3 2 1 1.474 1.468 0.006 0.012 4.565 C3 #7 F1 #8 2 11 0 1.345 1.350 -0.005 0.009 6.283 C3 #7 C4 #9 2 2 0 1.332 1.333 -0.001 0.000 9.505 C4 #9 H4 #16 2 5 0 1.085 1.083 0.002 0.001 5.170 C5 #10 C6 #11 1 1 0 1.527 1.508 0.019 0.110 4.258 C5 #10 O3 #14 1 6 0 1.440 1.418 0.022 0.174 5.047 C5 #10 H5 #17 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #11 C7 #12 1 1 0 1.508 1.508 0.000 0.000 4.258 C6 #11 H61 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #11 H62 #19 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #12 C8 #13 1 1 0 1.510 1.508 0.002 0.002 4.258 C7 #12 H71 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #12 H72 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #13 O3 #14 1 6 0 1.433 1.418 0.015 0.081 5.047 C8 #13 H81 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #13 H82 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.1706 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 3 10 2 0 121.385 120.703 0.682 0.010 1.000 C1 N1 #1 C5 3 10 1 0 116.716 119.600 -2.884 0.153 0.821 C4 N1 #1 C5 2 10 1 0 121.871 118.916 2.955 0.188 1.004 N1 C1 #2 O1 10 3 7 0 124.011 127.152 -3.141 0.200 0.907 N1 C1 #2 N2 10 3 10 0 115.815 114.923 0.892 0.028 1.612 O1 C1 #2 N2 7 3 10 0 120.171 127.152 -6.981 1.016 0.907 C1 N2 #4 C2 3 10 3 0 126.366 120.274 6.092 0.552 0.709 C1 N2 #4 H2 3 10 28 0 116.669 120.277 -3.608 0.168 0.575 C2 N2 #4 H2 3 10 28 0 116.929 120.277 -3.348 0.145 0.575 N2 C2 #5 O2 10 3 7 0 122.332 127.152 -4.820 0.477 0.907 N2 C2 #5 C3 10 3 2 1 114.799 111.721 3.078 0.212 1.042 O2 C2 #5 C3 7 3 2 1 122.867 122.623 0.244 0.001 0.936 C2 C3 #7 F1 3 2 11 1 117.707 112.876 4.831 0.568 1.150 C2 C3 #7 C4 3 2 2 1 119.820 111.297 8.523 0.816 0.545 F1 C3 #7 C4 11 2 2 0 122.472 119.100 3.372 0.265 1.089 N1 C4 #9 C3 10 2 2 0 121.786 120.828 0.958 0.020 1.003 N1 C4 #9 H4 10 2 5 0 118.194 114.859 3.335 0.159 0.667 C3 C4 #9 H4 2 2 5 0 120.020 121.004 -0.984 0.011 0.535 N1 C5 #10 C6 10 1 1 0 112.889 109.960 2.929 0.193 1.050 N1 C5 #10 O3 10 1 6 0 110.621 108.568 2.053 0.130 1.432 N1 C5 #10 H5 10 1 5 0 108.198 107.646 0.552 0.005 0.740 C6 C5 #10 O3 1 1 6 0 106.862 108.133 -1.271 0.035 0.992 C6 C5 #10 H5 1 1 5 0 110.294 110.549 -0.255 0.001 0.636 O3 C5 #10 H5 6 1 5 0 107.872 108.577 -0.705 0.009 0.781 C5 C6 #11 C7 1 1 1 0 102.890 109.608 -6.718 0.882 0.851 C5 C6 #11 H61 1 1 5 0 114.544 110.549 3.995 0.216 0.636 C5 C6 #11 H62 1 1 5 0 109.310 110.549 -1.239 0.022 0.636 C7 C6 #11 H61 1 1 5 0 113.137 110.549 2.588 0.092 0.636 C7 C6 #11 H62 1 1 5 0 108.988 110.549 -1.561 0.034 0.636 H61 C6 #11 H62 5 1 5 0 107.808 108.836 -1.028 0.012 0.516 C6 C7 #12 C8 1 1 1 0 101.669 109.608 -7.939 1.241 0.851 C6 C7 #12 H71 1 1 5 0 109.839 110.549 -0.710 0.007 0.636 C6 C7 #12 H72 1 1 5 0 113.634 110.549 3.085 0.130 0.636 C8 C7 #12 H71 1 1 5 0 110.172 110.549 -0.377 0.002 0.636 C8 C7 #12 H72 1 1 5 0 113.007 110.549 2.458 0.083 0.636 H71 C7 #12 H72 5 1 5 0 108.386 108.836 -0.450 0.002 0.516 C7 C8 #13 O3 1 1 6 0 106.250 108.133 -1.883 0.078 0.992 C7 C8 #13 H81 1 1 5 0 112.704 110.549 2.155 0.064 0.636 C7 C8 #13 H82 1 1 5 0 111.362 110.549 0.813 0.009 0.636 O3 C8 #13 H81 6 1 5 0 109.700 108.577 1.123 0.021 0.781 O3 C8 #13 H82 6 1 5 0 107.989 108.577 -0.588 0.006 0.781 H81 C8 #13 H82 5 1 5 0 108.710 108.836 -0.126 0.000 0.516 C5 O3 #14 C8 1 6 1 0 108.497 106.926 1.571 0.064 1.197 TOTAL ANGLE STRAIN ENERGY = 8.3304 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 3 10 2 0 121.385 0.682 0.024 0.012 0.300 C4 N1 #1 C1 2 10 3 0 121.385 0.682 0.023 0.012 0.300 C1 N1 #1 C5 3 10 1 0 116.716 -2.884 0.024 -0.059 0.340 C5 N1 #1 C1 1 10 3 0 116.716 -2.884 0.027 0.004 -0.021 C4 N1 #1 C5 2 10 1 0 121.871 2.955 0.023 0.051 0.300 C5 N1 #1 C4 1 10 2 0 121.871 2.955 0.027 0.060 0.300 N1 C1 #2 O1 10 3 7 0 124.011 -3.141 0.024 -0.067 0.353 O1 C1 #2 N1 7 3 10 0 124.011 -3.141 0.007 -0.041 0.771 N1 C1 #2 N2 10 3 10 0 115.815 0.892 0.024 0.056 1.050 N2 C1 #2 N1 10 3 10 0 115.815 0.892 0.004 0.009 1.050 O1 C1 #2 N2 7 3 10 0 120.171 -6.981 0.007 -0.092 0.771 N2 C1 #2 O1 10 3 7 0 120.171 -6.981 0.004 -0.025 0.353 C1 N2 #4 C2 3 10 3 0 126.366 6.092 0.004 -0.013 -0.219 C2 N2 #4 C1 3 10 3 0 126.366 6.092 0.001 -0.005 -0.219 C1 N2 #4 H2 3 10 28 0 116.669 -3.608 0.004 -0.005 0.137 H2 N2 #4 C1 28 10 3 0 116.669 -3.608 -0.007 0.004 0.066 C2 N2 #4 H2 3 10 28 0 116.929 -3.348 0.001 -0.002 0.137 H2 N2 #4 C2 28 10 3 0 116.929 -3.348 -0.007 0.004 0.066 N2 C2 #5 O2 10 3 7 0 122.332 -4.820 0.001 -0.006 0.353 O2 C2 #5 N2 7 3 10 0 122.332 -4.820 0.004 -0.033 0.771 N2 C2 #5 C3 10 3 2 1 114.799 3.078 0.001 0.006 0.600 C3 C2 #5 N2 2 3 10 1 114.799 3.078 0.006 0.014 0.298 O2 C2 #5 C3 7 3 2 1 122.867 0.244 0.004 0.002 0.794 C3 C2 #5 O2 2 3 7 1 122.867 0.244 0.006 0.001 0.214 C2 C3 #7 F1 3 2 11 1 117.707 4.831 0.006 0.022 0.300 F1 C3 #7 C2 11 2 3 1 117.707 4.831 -0.005 -0.017 0.300 C2 C3 #7 C4 3 2 2 2 119.820 8.523 0.006 0.014 0.112 C4 C3 #7 C2 2 2 3 2 119.820 8.523 -0.001 -0.003 0.155 F1 C3 #7 C4 11 2 2 0 122.472 3.372 -0.005 -0.012 0.300 C4 C3 #7 F1 2 2 11 0 122.472 3.372 -0.001 -0.002 0.300 N1 C4 #9 C3 10 2 2 0 121.786 0.958 0.023 0.016 0.300 C3 C4 #9 N1 2 2 10 0 121.786 0.958 -0.001 -0.001 0.300 N1 C4 #9 H4 10 2 5 0 118.194 3.335 0.023 0.057 0.300 H4 C4 #9 N1 5 2 10 0 118.194 3.335 0.002 0.001 0.100 C3 C4 #9 H4 2 2 5 0 120.020 -0.984 -0.001 0.000 0.207 H4 C4 #9 C3 5 2 2 0 120.020 -0.984 0.002 -0.001 0.157 N1 C5 #10 C6 10 1 1 0 112.889 2.929 0.027 0.067 0.338 C6 C5 #10 N1 1 1 10 0 112.889 2.929 0.019 0.027 0.187 N1 C5 #10 O3 10 1 6 0 110.621 2.053 0.027 0.041 0.300 O3 C5 #10 N1 6 1 10 0 110.621 2.053 0.022 0.035 0.300 N1 C5 #10 H5 10 1 5 0 108.198 0.552 0.027 0.010 0.261 H5 C5 #10 N1 5 1 10 0 108.198 0.552 0.003 0.000 0.043 C6 C5 #10 O3 1 1 6 0 106.862 -1.271 0.019 -0.011 0.173 O3 C5 #10 C6 6 1 1 0 106.862 -1.271 0.022 -0.030 0.417 C6 C5 #10 H5 1 1 5 0 110.294 -0.255 0.019 -0.003 0.227 H5 C5 #10 C6 5 1 1 0 110.294 -0.255 0.003 0.000 0.070 O3 C5 #10 H5 6 1 5 0 107.872 -0.705 0.022 -0.017 0.436 H5 C5 #10 O3 5 1 6 0 107.872 -0.705 0.003 0.000 0.013 C5 C6 #11 C7 1 1 1 0 102.890 -6.718 0.019 -0.067 0.206 C7 C6 #11 C5 1 1 1 0 102.890 -6.718 0.000 -0.001 0.206 C5 C6 #11 H61 1 1 5 0 114.544 3.995 0.019 0.044 0.227 H61 C6 #11 C5 5 1 1 0 114.544 3.995 0.001 0.001 0.070 C5 C6 #11 H62 1 1 5 0 109.310 -1.239 0.019 -0.014 0.227 H62 C6 #11 C5 5 1 1 0 109.310 -1.239 0.004 -0.001 0.070 C7 C6 #11 H61 1 1 5 0 113.137 2.588 0.000 0.000 0.227 H61 C6 #11 C7 5 1 1 0 113.137 2.588 0.001 0.000 0.070 C7 C6 #11 H62 1 1 5 0 108.988 -1.561 0.000 0.000 0.227 H62 C6 #11 C7 5 1 1 0 108.988 -1.561 0.004 -0.001 0.070 H61 C6 #11 H62 5 1 5 0 107.808 -1.028 0.001 0.000 0.115 H62 C6 #11 H61 5 1 5 0 107.808 -1.028 0.004 -0.001 0.115 C6 C7 #12 C8 1 1 1 0 101.669 -7.939 0.000 -0.001 0.206 C8 C7 #12 C6 1 1 1 0 101.669 -7.939 0.002 -0.010 0.206 C6 C7 #12 H71 1 1 5 0 109.839 -0.710 0.000 0.000 0.227 H71 C7 #12 C6 5 1 1 0 109.839 -0.710 0.003 0.000 0.070 C6 C7 #12 H72 1 1 5 0 113.634 3.085 0.000 0.001 0.227 H72 C7 #12 C6 5 1 1 0 113.634 3.085 0.000 0.000 0.070 C8 C7 #12 H71 1 1 5 0 110.172 -0.377 0.002 -0.001 0.227 H71 C7 #12 C8 5 1 1 0 110.172 -0.377 0.003 0.000 0.070 C8 C7 #12 H72 1 1 5 0 113.007 2.458 0.002 0.003 0.227 H72 C7 #12 C8 5 1 1 0 113.007 2.458 0.000 0.000 0.070 H71 C7 #12 H72 5 1 5 0 108.386 -0.450 0.003 0.000 0.115 H72 C7 #12 H71 5 1 5 0 108.386 -0.450 0.000 0.000 0.115 C7 C8 #13 O3 1 1 6 0 106.250 -1.883 0.002 -0.002 0.173 O3 C8 #13 C7 6 1 1 0 106.250 -1.883 0.015 -0.030 0.417 C7 C8 #13 H81 1 1 5 0 112.704 2.155 0.002 0.003 0.227 H81 C8 #13 C7 5 1 1 0 112.704 2.155 0.000 0.000 0.070 C7 C8 #13 H82 1 1 5 0 111.362 0.813 0.002 0.001 0.227 H82 C8 #13 C7 5 1 1 0 111.362 0.813 0.002 0.000 0.070 O3 C8 #13 H81 6 1 5 0 109.700 1.123 0.015 0.019 0.436 H81 C8 #13 O3 5 1 6 0 109.700 1.123 0.000 0.000 0.013 O3 C8 #13 H82 6 1 5 0 107.989 -0.588 0.015 -0.010 0.436 H82 C8 #13 O3 5 1 6 0 107.989 -0.588 0.002 0.000 0.013 H81 C8 #13 H82 5 1 5 0 108.710 -0.126 0.000 0.000 0.115 H82 C8 #13 H81 5 1 5 0 108.710 -0.126 0.002 0.000 0.115 C5 O3 #14 C8 1 6 1 0 108.497 1.571 0.022 0.027 0.309 C8 O3 #14 C5 1 6 1 0 108.497 1.571 0.015 0.019 0.309 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0613 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 C5 #10 3 10 2 1 -1.703 -0.001 -0.020 C1 N1 C5 C4 #9 3 10 1 2 1.627 -0.001 -0.020 C4 N1 C5 C1 #2 2 10 1 3 -1.712 -0.001 -0.020 N1 C1 O1 N2 #4 10 3 7 10 -0.541 0.001 0.113 N1 C1 N2 O1 #3 10 3 10 7 0.498 0.001 0.113 O1 C1 N2 N1 #1 7 3 10 10 -0.519 0.001 0.113 C1 N2 C2 H2 #15 3 10 3 28 2.045 -0.003 -0.030 C1 N2 H2 C2 #5 3 10 28 3 -1.842 -0.002 -0.030 C2 N2 H2 C1 #2 3 10 28 3 1.847 -0.002 -0.030 N2 C2 O2 C3 #7 10 3 7 2 -0.370 0.000 0.116 N2 C2 C3 O2 #6 10 3 2 7 0.344 0.000 0.116 O2 C2 C3 N2 #4 7 3 2 10 -0.372 0.000 0.116 C2 C3 F1 C4 #9 3 2 11 2 -0.287 0.000 0.020 C2 C3 C4 F1 #8 3 2 2 11 0.292 0.000 0.020 F1 C3 C4 C2 #5 11 2 2 3 -0.301 0.000 0.020 N1 C4 C3 H4 #16 10 2 2 5 0.253 0.000 0.020 N1 C4 H4 C3 #7 10 2 5 2 -0.244 0.000 0.020 C3 C4 H4 N1 #1 2 2 5 10 0.249 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0077 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #4 C2 10 3 10 3 0 -2.092 0.008 0.000 6.000 0.000 N1 C1 #2 N2 #4 H2 10 3 10 28 0 -179.804 0.000 0.000 3.495 1.291 N1 C4 #9 C3 #7 C2 10 2 2 3 0 0.217 0.000 0.000 12.000 0.000 N1 C4 #9 C3 #7 F1 10 2 2 11 0 179.871 0.000 0.000 12.000 0.000 N1 C5 #10 C6 #11 C7 10 1 1 1 0 -98.452 0.214 0.000 0.000 0.300 N1 C5 #10 C6 #11 H61 10 1 1 5 0 24.753 0.271 0.000 0.000 0.427 N1 C5 #10 C6 #11 H62 10 1 1 5 0 145.835 0.260 0.000 0.000 0.427 N1 C5 #10 O3 #14 C8 10 1 6 1 0 121.976 0.199 0.000 0.000 0.200 C1 N1 #1 C4 #9 C3 3 10 2 2 0 -0.809 0.001 0.000 6.000 0.000 C1 N1 #1 C4 #9 H4 3 10 2 5 0 179.479 0.000 0.000 6.000 0.000 C1 N1 #1 C5 #10 C6 3 10 1 1 0 -78.483 0.256 -1.027 0.694 0.948 C1 N1 #1 C5 #10 O3 3 10 1 6 0 161.828 0.210 0.000 0.000 1.000 C1 N1 #1 C5 #10 H5 3 10 1 5 0 43.867 -1.148 -2.099 1.363 0.021 C1 N2 #4 C2 #5 O2 3 10 3 7 0 -178.056 -0.001 0.776 -0.585 -0.145 C1 N2 #4 C2 #5 C3 3 10 3 2 2 1.537 0.004 0.000 6.000 0.000 O1 C1 #2 N1 #1 C4 7 3 10 2 0 -177.767 0.009 0.000 6.000 0.000 O1 C1 #2 N1 #1 C5 7 3 10 1 0 0.326 -0.466 -0.319 6.294 -0.147 O1 C1 #2 N2 #4 C2 7 3 10 3 0 177.332 -0.002 0.776 -0.585 -0.145 O1 C1 #2 N2 #4 H2 7 3 10 28 0 -0.380 0.981 1.435 4.975 -0.454 N2 C1 #2 N1 #1 C4 10 3 10 2 0 1.632 0.005 0.000 6.000 0.000 N2 C1 #2 N1 #1 C5 10 3 10 1 0 179.725 0.000 0.000 6.000 0.000 N2 C2 #5 C3 #7 F1 10 3 2 11 1 179.814 0.000 0.000 2.500 0.000 N2 C2 #5 C3 #7 C4 10 3 2 2 1 -0.516 0.475 0.095 1.583 0.380 C2 C3 #7 C4 #9 H4 3 2 2 5 0 179.925 0.000 0.000 12.000 0.000 O2 C2 #5 N2 #4 H2 7 3 10 28 0 -0.349 0.981 1.435 4.975 -0.454 O2 C2 #5 C3 #7 F1 7 3 2 11 1 -0.596 0.000 0.000 2.500 0.000 O2 C2 #5 C3 #7 C4 7 3 2 2 1 179.074 0.001 0.362 1.978 0.000 C3 C2 #5 N2 #4 H2 2 3 10 28 2 179.244 0.001 -0.287 7.142 0.120 C3 C4 #9 N1 #1 C5 2 2 10 1 0 -178.803 0.003 0.000 6.000 0.000 F1 C3 #7 C4 #9 H4 11 2 2 5 0 -0.422 0.001 0.000 12.000 0.000 C4 N1 #1 C5 #10 C6 2 10 1 1 0 99.600 0.222 0.000 0.000 0.300 C4 N1 #1 C5 #10 O3 2 10 1 6 0 -20.089 0.224 0.000 0.000 0.300 C4 N1 #1 C5 #10 H5 2 10 1 5 0 -138.049 0.238 0.000 0.000 0.300 C5 N1 #1 C4 #9 H4 1 10 2 5 0 1.484 0.004 0.000 6.000 0.000 C5 C6 #11 C7 #12 C8 1 1 1 1 5 -34.994 0.369 0.144 -0.547 1.126 C5 C6 #11 C7 #12 H71 1 1 1 5 0 81.676 -0.175 0.639 -0.630 0.264 C5 C6 #11 C7 #12 H72 1 1 1 5 0 -156.730 0.014 0.639 -0.630 0.264 C5 O3 #14 C8 #13 C7 1 6 1 1 5 -21.647 -0.391 0.000 0.243 -0.596 C5 O3 #14 C8 #13 H81 1 6 1 5 0 -143.746 0.543 0.571 0.319 0.570 C5 O3 #14 C8 #13 H82 1 6 1 5 0 97.927 0.959 0.571 0.319 0.570 C6 C5 #10 O3 #14 C8 1 1 6 1 5 -1.274 -0.595 0.000 0.243 -0.596 C6 C7 #12 C8 #13 O3 1 1 1 6 5 35.611 0.019 0.000 0.000 0.054 C6 C7 #12 C8 #13 H81 1 1 1 5 0 155.781 0.015 0.639 -0.630 0.264 C6 C7 #12 C8 #13 H82 1 1 1 5 0 -81.739 -0.175 0.639 -0.630 0.264 C7 C6 #11 C5 #10 O3 1 1 1 6 5 23.380 0.036 0.000 0.000 0.054 C7 C6 #11 C5 #10 H5 1 1 1 5 0 140.380 0.013 0.639 -0.630 0.264 C8 C7 #12 C6 #11 H61 1 1 1 5 0 -159.132 0.012 0.639 -0.630 0.264 C8 C7 #12 C6 #11 H62 1 1 1 5 0 80.951 -0.173 0.639 -0.630 0.264 C8 O3 #14 C5 #10 H5 1 6 1 5 0 -119.864 0.953 0.571 0.319 0.570 O3 C5 #10 C6 #11 H61 6 1 1 5 0 146.585 0.435 -0.654 1.072 0.279 O3 C5 #10 C6 #11 H62 6 1 1 5 0 -92.333 0.913 -0.654 1.072 0.279 O3 C8 #13 C7 #12 H71 6 1 1 5 0 -80.816 0.740 -0.654 1.072 0.279 O3 C8 #13 C7 #12 H72 6 1 1 5 0 157.781 0.213 -0.654 1.072 0.279 H5 C5 #10 C6 #11 H61 5 1 1 5 0 -96.415 -1.034 0.284 -1.386 0.314 H5 C5 #10 C6 #11 H62 5 1 1 5 0 24.666 0.230 0.284 -1.386 0.314 H61 C6 #11 C7 #12 H71 5 1 1 5 0 -42.463 -0.323 0.284 -1.386 0.314 H61 C6 #11 C7 #12 H72 5 1 1 5 0 79.131 -1.096 0.284 -1.386 0.314 H62 C6 #11 C7 #12 H71 5 1 1 5 0 -162.380 -0.058 0.284 -1.386 0.314 H62 C6 #11 C7 #12 H72 5 1 1 5 0 -40.786 -0.269 0.284 -1.386 0.314 H71 C7 #12 C8 #13 H81 5 1 1 5 0 39.354 -0.222 0.284 -1.386 0.314 H71 C7 #12 C8 #13 H82 5 1 1 5 0 161.835 -0.062 0.284 -1.386 0.314 H72 C7 #12 C8 #13 H81 5 1 1 5 0 -82.050 -1.104 0.284 -1.386 0.314 H72 C7 #12 C8 #13 H82 5 1 1 5 0 40.431 -0.257 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 2.4849 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -82.119 16.716 38.074 -21.358 -98.837 0.002 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N1 #1 2.796 2.105 3.377 -1.273 -25.267 3.938 0.070 C2 #5 O1 #3 3.542 -0.052 0.147 -0.199 -24.329 3.776 0.066 O2 #6 N1 #1 4.022 -0.058 0.025 -0.083 21.806 3.717 0.070 O2 #6 C1 #2 3.556 -0.054 0.140 -0.194 -27.161 3.776 0.066 C3 #7 C1 #2 2.813 2.894 4.405 -1.511 9.839 4.095 0.067 C3 #7 O1 #3 4.041 -0.058 0.041 -0.099 -7.584 3.916 0.061 F1 #8 N1 #1 3.619 -0.055 0.046 -0.101 4.761 3.568 0.055 F1 #8 N2 #4 3.617 -0.055 0.046 -0.101 4.975 3.568 0.055 F1 #8 O2 #6 2.769 0.140 0.564 -0.424 7.528 3.287 0.070 C4 #9 O1 #3 3.562 -0.027 0.199 -0.226 1.611 3.916 0.061 C4 #9 N2 #4 2.713 3.826 5.638 -1.812 1.811 4.055 0.068 C4 #9 O2 #6 3.553 -0.024 0.205 -0.230 1.615 3.916 0.061 C5 #10 O1 #3 2.753 1.346 2.324 -0.978 -29.380 3.747 0.067 C5 #10 N2 #4 3.671 -0.056 0.157 -0.212 -19.024 3.914 0.070 C5 #10 C2 #5 4.258 -0.058 0.027 -0.084 27.525 3.961 0.068 C5 #10 C3 #7 3.716 -0.032 0.211 -0.243 6.287 4.075 0.067 C6 #11 C1 #2 3.167 0.408 0.987 -0.579 0.000 3.961 0.068 C6 #11 O1 #3 3.219 0.072 0.430 -0.357 0.000 3.747 0.067 C6 #11 N2 #4 4.384 -0.050 0.016 -0.066 0.000 3.914 0.070 C6 #11 C3 #7 4.563 -0.048 0.015 -0.063 0.000 4.075 0.067 C6 #11 C4 #9 3.419 0.149 0.566 -0.417 0.000 4.075 0.067 C7 #12 N1 #1 3.237 0.219 0.699 -0.480 0.000 3.914 0.070 C7 #12 C1 #2 4.259 -0.058 0.026 -0.084 0.000 3.961 0.068 C7 #12 C4 #9 3.627 -0.001 0.283 -0.284 0.000 4.075 0.067 C8 #13 N1 #1 3.391 0.054 0.409 -0.355 -9.506 3.914 0.070 C8 #13 C4 #9 3.637 -0.006 0.273 -0.279 -1.034 4.075 0.067 O3 #14 C1 #2 3.646 -0.063 0.113 -0.176 -26.038 3.799 0.067 O3 #14 C3 #7 4.064 -0.060 0.042 -0.102 -7.409 3.936 0.063 O3 #14 C4 #9 2.742 2.332 3.624 -1.292 2.048 3.936 0.063 H2 #15 O1 #3 2.448 -0.019 0.018 -0.037 -21.024 2.443 0.019 H2 #15 O2 #6 2.486 -0.019 0.015 -0.034 -20.710 2.443 0.019 H2 #15 C3 #7 3.314 -0.031 0.044 -0.074 4.490 3.403 0.031 H4 #16 C1 #2 3.388 -0.020 0.066 -0.087 7.498 3.633 0.027 H4 #16 N2 #4 3.797 -0.026 0.013 -0.039 -6.345 3.563 0.030 H4 #16 C2 #5 3.423 -0.023 0.058 -0.081 6.621 3.633 0.027 H4 #16 F1 #8 2.605 0.019 0.212 -0.192 -2.104 2.981 0.040 H4 #16 C5 #10 2.685 0.468 0.842 -0.374 7.924 3.599 0.028 H4 #16 C6 #11 3.545 -0.028 0.034 -0.062 0.000 3.599 0.028 H4 #16 C7 #12 3.328 -0.019 0.075 -0.094 0.000 3.599 0.028 H4 #16 C8 #13 3.065 0.041 0.201 -0.160 4.478 3.599 0.028 H4 #16 O3 #14 2.362 1.059 1.701 -0.642 -11.563 3.325 0.035 H5 #17 C1 #2 2.584 0.815 1.312 -0.496 0.000 3.633 0.027 H5 #17 O1 #3 2.516 0.415 0.818 -0.403 0.000 3.280 0.036 H5 #17 C4 #9 3.275 0.022 0.150 -0.128 0.000 3.793 0.025 H5 #17 C7 #12 3.253 -0.009 0.099 -0.108 0.000 3.599 0.028 H5 #17 C8 #13 3.054 0.046 0.209 -0.163 0.000 3.599 0.028 H61 #18 N1 #1 2.622 0.589 1.021 -0.432 0.000 3.563 0.030 H61 #18 C1 #2 2.911 0.159 0.390 -0.231 0.000 3.633 0.027 H61 #18 O1 #3 2.896 0.007 0.170 -0.163 0.000 3.280 0.036 H61 #18 C4 #9 3.559 -0.020 0.055 -0.075 0.000 3.793 0.025 H61 #18 C8 #13 3.319 -0.018 0.078 -0.095 0.000 3.599 0.028 H61 #18 O3 #14 3.307 -0.035 0.038 -0.073 0.000 3.325 0.035 H61 #18 H5 #17 2.803 -0.018 0.045 -0.063 0.000 2.970 0.022 H62 #19 N1 #1 3.353 -0.024 0.064 -0.088 0.000 3.563 0.030 H62 #19 C1 #2 3.848 -0.025 0.013 -0.038 0.000 3.633 0.027 H62 #19 O1 #3 3.578 -0.029 0.012 -0.041 0.000 3.280 0.036 H62 #19 C8 #13 2.738 0.362 0.692 -0.330 0.000 3.599 0.028 H62 #19 O3 #14 2.901 0.019 0.190 -0.172 0.000 3.325 0.035 H62 #19 H5 #17 2.313 0.198 0.416 -0.218 0.000 2.970 0.022 H71 #20 N1 #1 3.159 0.002 0.133 -0.130 0.000 3.563 0.030 H71 #20 C4 #9 3.194 0.050 0.200 -0.150 0.000 3.793 0.025 H71 #20 C5 #10 2.787 0.280 0.574 -0.294 0.000 3.599 0.028 H71 #20 O3 #14 2.782 0.084 0.309 -0.225 0.000 3.325 0.035 H71 #20 H4 #16 2.866 -0.021 0.034 -0.054 0.000 2.970 0.022 H71 #20 H61 #18 2.425 0.088 0.249 -0.161 0.000 2.970 0.022 H71 #20 H62 #19 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022 H72 #21 C5 #10 3.345 -0.020 0.070 -0.090 0.000 3.599 0.028 H72 #21 O3 #14 3.307 -0.035 0.038 -0.073 0.000 3.325 0.035 H72 #21 H61 #18 2.698 -0.009 0.072 -0.081 0.000 2.970 0.022 H72 #21 H62 #19 2.411 0.099 0.266 -0.167 0.000 2.970 0.022 H81 #22 C4 #9 3.872 -0.024 0.019 -0.043 0.000 3.793 0.025 H81 #22 C5 #10 3.209 -0.002 0.117 -0.119 0.000 3.599 0.028 H81 #22 C6 #11 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H81 #22 H4 #16 3.041 -0.021 0.016 -0.037 0.000 2.970 0.022 H81 #22 H71 #20 2.410 0.099 0.266 -0.167 0.000 2.970 0.022 H81 #22 H72 #21 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022 H82 #23 C5 #10 2.883 0.163 0.400 -0.237 0.000 3.599 0.028 H82 #23 C6 #11 2.774 0.300 0.604 -0.304 0.000 3.599 0.028 H82 #23 H62 #19 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022 H82 #23 H71 #20 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H82 #23 H72 #21 2.439 0.078 0.233 -0.155 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,4-DINITROBENZOIC ACID 981051406 New Structure Name/Conformational Index: BIPJUF10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 COO O1 #8 OC=O O2 #9 O=CO N1 #10 NO2 O3 #11 O2N O4 #12 O2N N2 #13 NO2 O5 #14 O2N O6 #15 O2N H1 #16 HOCO H31 #17 HC H51 #18 HC H61 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 3 O1 #8 6 O2 #9 7 N1 #10 45 O3 #11 32 O4 #12 32 N2 #13 45 O5 #14 32 O6 #15 32 H1 #16 24 H31 #17 5 H51 #18 5 H61 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000 O2 #9 0.000 N1 #10 0.000 O3 #11 0.000 O4 #12 0.000 N2 #13 0.000 O5 #14 0.000 O6 #15 0.000 H1 #16 0.000 H31 #17 0.000 H51 #18 0.000 H61 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.086 C2 #2 0.133 C3 #3 -0.150 C4 #4 0.133 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.634 O1 #8 -0.650 O2 #9 -0.570 N1 #10 0.907 O3 #11 -0.520 O4 #12 -0.520 N2 #13 0.907 O5 #14 -0.520 O6 #15 -0.520 H1 #16 0.500 H31 #17 0.150 H51 #18 0.150 H61 #19 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 33.27499 Bond Stretching 2.67381 Angle Bending 9.34392 Out-of-Plane Bending 0.30314 Stretch-Bend 1.30502 Bond Torsion Rotatable Bonds 9.63328 Ring Bonds 0.25408 Total Torsion 9.88736 Nonbonded vdW Repulsion 52.60288 vdW Attraction -24.82271 Net vdW 27.78016 Electrostatic -18.01842 RMS gradient = 3.89E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.232 5.573 C1 #1 C6 #6 37 37 0 1.403 1.374 0.029 0.321 5.573 C1 #1 C7 #7 37 3 1 1.474 1.457 0.017 0.093 4.488 C2 #2 C3 #3 37 37 0 1.404 1.374 0.030 0.330 5.573 C2 #2 N1 #10 37 45 0 1.450 1.431 0.019 0.116 4.705 C3 #3 C4 #4 37 37 0 1.401 1.374 0.027 0.267 5.573 C3 #3 H31 #17 37 5 0 1.090 1.084 0.006 0.012 5.306 C4 #4 C5 #5 37 37 0 1.404 1.374 0.030 0.331 5.573 C4 #4 N2 #13 37 45 0 1.470 1.431 0.039 0.470 4.705 C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.264 5.573 C5 #5 H51 #18 37 5 0 1.090 1.084 0.006 0.013 5.306 C6 #6 H61 #19 37 5 0 1.091 1.084 0.007 0.016 5.306 C7 #7 O1 #8 3 6 0 1.340 1.355 -0.015 0.092 5.801 C7 #7 O2 #9 3 7 0 1.214 1.222 -0.008 0.055 12.950 O1 #8 H1 #16 6 24 0 0.983 0.981 0.002 0.001 7.403 N1 #10 O3 #11 45 32 0 1.237 1.233 0.004 0.013 9.420 N1 #10 O4 #12 45 32 0 1.238 1.233 0.005 0.015 9.420 N2 #13 O5 #14 45 32 0 1.238 1.233 0.005 0.016 9.420 N2 #13 O6 #15 45 32 0 1.238 1.233 0.005 0.016 9.420 TOTAL BOND STRAIN ENERGY = 2.6738 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.907 119.977 -1.070 0.017 0.669 C2 C1 #1 C7 37 37 3 1 123.865 114.475 9.390 1.441 0.798 C6 C1 #1 C7 37 37 3 1 117.220 114.475 2.745 0.129 0.798 C1 C2 #2 C3 37 37 37 0 121.629 119.977 1.652 0.040 0.669 C1 C2 #2 N1 37 37 45 0 120.688 112.337 8.351 1.604 1.114 C3 C2 #2 N1 37 37 45 0 117.595 112.337 5.258 0.650 1.114 C2 C3 #3 C4 37 37 37 0 118.609 119.977 -1.368 0.028 0.669 C2 C3 #3 H31 37 37 5 0 120.193 120.571 -0.378 0.002 0.563 C4 C3 #3 H31 37 37 5 0 121.193 120.571 0.622 0.005 0.563 C3 C4 #4 C5 37 37 37 0 120.631 119.977 0.654 0.006 0.669 C3 C4 #4 N2 37 37 45 0 119.705 112.337 7.368 1.258 1.114 C5 C4 #4 N2 37 37 45 0 119.660 112.337 7.323 1.243 1.114 C4 C5 #5 C6 37 37 37 0 119.811 119.977 -0.166 0.000 0.669 C4 C5 #5 H51 37 37 5 0 121.228 120.571 0.657 0.005 0.563 C6 C5 #5 H51 37 37 5 0 118.961 120.571 -1.610 0.032 0.563 C1 C6 #6 C5 37 37 37 0 120.391 119.977 0.414 0.003 0.669 C1 C6 #6 H61 37 37 5 0 120.138 120.571 -0.433 0.002 0.563 C5 C6 #6 H61 37 37 5 0 119.468 120.571 -1.103 0.015 0.563 C1 C7 #7 O1 37 3 6 1 111.264 102.881 8.383 1.172 0.808 C1 C7 #7 O2 37 3 7 1 125.639 119.968 5.671 0.497 0.734 O1 C7 #7 O2 6 3 7 0 122.869 124.425 -1.556 0.062 1.155 C7 O1 #8 H1 3 6 24 0 105.105 111.948 -6.843 0.627 0.583 C2 N1 #10 O3 37 45 32 0 116.877 117.857 -0.980 0.028 1.298 C2 N1 #10 O4 37 45 32 0 117.001 117.857 -0.856 0.021 1.298 O3 N1 #10 O4 32 45 32 0 126.029 128.036 -2.007 0.131 1.467 C4 N2 #13 O5 37 45 32 0 117.456 117.857 -0.401 0.005 1.298 C4 N2 #13 O6 37 45 32 0 117.627 117.857 -0.230 0.002 1.298 O5 N2 #13 O6 32 45 32 0 124.917 128.036 -3.119 0.320 1.467 TOTAL ANGLE STRAIN ENERGY = 9.3439 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.907 -1.070 0.025 0.027 -0.411 C6 C1 #1 C2 37 37 37 0 118.907 -1.070 0.029 0.032 -0.411 C2 C1 #1 C7 37 37 3 1 123.865 9.390 0.025 0.126 0.217 C7 C1 #1 C2 3 37 37 1 123.865 9.390 0.017 0.073 0.179 C6 C1 #1 C7 37 37 3 1 117.220 2.745 0.029 0.044 0.217 C7 C1 #1 C6 3 37 37 1 117.220 2.745 0.017 0.021 0.179 C1 C2 #2 C3 37 37 37 0 121.629 1.652 0.025 -0.042 -0.411 C3 C2 #2 C1 37 37 37 0 121.629 1.652 0.030 -0.050 -0.411 C1 C2 #2 N1 37 37 45 0 120.688 8.351 0.025 0.155 0.300 N1 C2 #2 C1 45 37 37 0 120.688 8.351 0.019 0.119 0.300 C3 C2 #2 N1 37 37 45 0 117.595 5.258 0.030 0.117 0.300 N1 C2 #2 C3 45 37 37 0 117.595 5.258 0.019 0.075 0.300 C2 C3 #3 C4 37 37 37 0 118.609 -1.368 0.030 0.042 -0.411 C4 C3 #3 C2 37 37 37 0 118.609 -1.368 0.027 0.037 -0.411 C2 C3 #3 H31 37 37 5 0 120.193 -0.378 0.030 -0.007 0.250 H31 C3 #3 C2 5 37 37 0 120.193 -0.378 0.006 -0.001 0.279 C4 C3 #3 H31 37 37 5 0 121.193 0.622 0.027 0.010 0.250 H31 C3 #3 C4 5 37 37 0 121.193 0.622 0.006 0.002 0.279 C3 C4 #4 C5 37 37 37 0 120.631 0.654 0.027 -0.018 -0.411 C5 C4 #4 C3 37 37 37 0 120.631 0.654 0.030 -0.020 -0.411 C3 C4 #4 N2 37 37 45 0 119.705 7.368 0.027 0.147 0.300 N2 C4 #4 C3 45 37 37 0 119.705 7.368 0.039 0.215 0.300 C5 C4 #4 N2 37 37 45 0 119.660 7.323 0.030 0.163 0.300 N2 C4 #4 C5 45 37 37 0 119.660 7.323 0.039 0.214 0.300 C4 C5 #5 C6 37 37 37 0 119.811 -0.166 0.030 0.005 -0.411 C6 C5 #5 C4 37 37 37 0 119.811 -0.166 0.026 0.005 -0.411 C4 C5 #5 H51 37 37 5 0 121.228 0.657 0.030 0.012 0.250 H51 C5 #5 C4 5 37 37 0 121.228 0.657 0.006 0.003 0.279 C6 C5 #5 H51 37 37 5 0 118.961 -1.610 0.026 -0.027 0.250 H51 C5 #5 C6 5 37 37 0 118.961 -1.610 0.006 -0.007 0.279 C1 C6 #6 C5 37 37 37 0 120.391 0.414 0.029 -0.012 -0.411 C5 C6 #6 C1 37 37 37 0 120.391 0.414 0.026 -0.011 -0.411 C1 C6 #6 H61 37 37 5 0 120.138 -0.433 0.029 -0.008 0.250 H61 C6 #6 C1 5 37 37 0 120.138 -0.433 0.007 -0.002 0.279 C5 C6 #6 H61 37 37 5 0 119.468 -1.103 0.026 -0.018 0.250 H61 C6 #6 C5 5 37 37 0 119.468 -1.103 0.007 -0.005 0.279 C1 C7 #7 O1 37 3 6 2 111.264 8.383 0.017 0.064 0.175 O1 C7 #7 C1 6 3 37 2 111.264 8.383 -0.015 -0.108 0.350 C1 C7 #7 O2 37 3 7 2 125.639 5.671 0.017 0.002 0.007 O2 C7 #7 C1 7 3 37 2 125.639 5.671 -0.008 -0.077 0.707 O1 C7 #7 O2 6 3 7 0 122.869 -1.556 -0.015 0.028 0.494 O2 C7 #7 O1 7 3 6 0 122.869 -1.556 -0.008 0.017 0.578 C7 O1 #8 H1 3 6 24 0 105.105 -6.843 -0.015 0.054 0.215 H1 O1 #8 C7 24 6 3 0 105.105 -6.843 0.002 -0.002 0.064 C2 N1 #10 O3 37 45 32 0 116.877 -0.980 0.019 -0.014 0.300 O3 N1 #10 C2 32 45 37 0 116.877 -0.980 0.004 -0.003 0.300 C2 N1 #10 O4 37 45 32 0 117.001 -0.856 0.019 -0.012 0.300 O4 N1 #10 C2 32 45 37 0 117.001 -0.856 0.005 -0.003 0.300 O3 N1 #10 O4 32 45 32 0 126.029 -2.007 0.004 -0.007 0.300 O4 N1 #10 O3 32 45 32 0 126.029 -2.007 0.005 -0.007 0.300 C4 N2 #13 O5 37 45 32 0 117.456 -0.401 0.039 -0.012 0.300 O5 N2 #13 C4 32 45 37 0 117.456 -0.401 0.005 -0.001 0.300 C4 N2 #13 O6 37 45 32 0 117.627 -0.230 0.039 -0.007 0.300 O6 N2 #13 C4 32 45 37 0 117.627 -0.230 0.005 -0.001 0.300 O5 N2 #13 O6 32 45 32 0 124.917 -3.119 0.005 -0.012 0.300 O6 N2 #13 O5 32 45 32 0 124.917 -3.119 0.005 -0.012 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.3050 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #7 37 37 37 3 -0.861 0.000 0.027 C2 C1 C7 C6 #6 37 37 3 37 0.908 0.000 0.027 C6 C1 C7 C2 #2 37 37 3 37 -0.848 0.000 0.027 C1 C2 C3 N1 #10 37 37 37 45 -3.015 0.007 0.035 C1 C2 N1 C3 #3 37 37 45 37 2.986 0.007 0.035 C3 C2 N1 C1 #1 37 37 45 37 -2.897 0.006 0.035 C2 C3 C4 H31 #17 37 37 37 5 -0.663 0.000 0.015 C2 C3 H31 C4 #4 37 37 5 37 0.674 0.000 0.015 C4 C3 H31 C2 #2 37 37 5 37 -0.681 0.000 0.015 C3 C4 C5 N2 #13 37 37 37 45 -0.547 0.000 0.035 C3 C4 N2 C5 #5 37 37 45 37 0.542 0.000 0.035 C5 C4 N2 C3 #3 37 37 45 37 -0.541 0.000 0.035 C4 C5 C6 H51 #18 37 37 37 5 0.082 0.000 0.015 C4 C5 H51 C6 #6 37 37 5 37 -0.084 0.000 0.015 C6 C5 H51 C4 #4 37 37 5 37 0.082 0.000 0.015 C1 C6 C5 H61 #19 37 37 37 5 -0.558 0.000 0.015 C1 C6 H61 C5 #5 37 37 5 37 0.556 0.000 0.015 C5 C6 H61 C1 #1 37 37 5 37 -0.552 0.000 0.015 C1 C7 O1 O2 #9 37 3 6 7 4.375 0.053 0.127 C1 C7 O2 O1 #8 37 3 7 6 -5.018 0.070 0.127 O1 C7 O2 C1 #1 6 3 7 37 4.855 0.066 0.127 C2 N1 O3 O4 #12 37 45 32 32 -2.933 0.028 0.150 C2 N1 O4 O3 #11 37 45 32 32 2.936 0.028 0.150 O3 N1 O4 C2 #2 32 45 32 37 -3.235 0.034 0.150 C4 N2 O5 O6 #15 37 45 32 32 0.000 0.000 0.150 C4 N2 O6 O5 #14 37 45 32 32 0.000 0.000 0.150 O5 N2 O6 C4 #4 32 45 32 37 0.000 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3031 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.777 0.001 0.000 7.000 0.000 C1 C2 #2 C3 #3 H31 37 37 37 5 0 -179.990 0.000 0.000 7.000 0.000 C1 C2 #2 N1 #10 O3 37 37 45 32 0 127.677 1.128 0.000 1.800 0.000 C1 C2 #2 N1 #10 O4 37 37 45 32 0 -55.615 1.226 0.000 1.800 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.275 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H51 37 37 37 5 0 179.631 0.000 0.000 7.000 0.000 C1 C7 #7 O1 #8 H1 37 3 6 24 2 -179.362 0.000 0.000 3.892 -0.094 C2 C1 #1 C6 #6 C5 37 37 37 37 0 1.404 0.004 0.000 7.000 0.000 C2 C1 #1 C6 #6 H61 37 37 37 5 0 -179.241 0.001 0.000 7.000 0.000 C2 C1 #1 C7 #7 O1 37 37 3 6 1 -40.655 0.740 0.000 1.743 0.000 C2 C1 #1 C7 #7 O2 37 37 3 7 1 144.731 0.752 0.000 2.256 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.392 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 N2 37 37 37 45 0 179.763 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -1.671 0.006 0.000 7.000 0.000 C3 C2 #2 C1 #1 C7 37 37 37 3 0 177.292 0.016 0.000 7.000 0.000 C3 C2 #2 N1 #10 O3 37 37 45 32 0 -55.692 1.228 0.000 1.800 0.000 C3 C2 #2 N1 #10 O4 37 37 45 32 0 121.016 1.322 0.000 1.800 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.639 0.001 0.000 7.000 0.000 C3 C4 #4 C5 #5 H51 37 37 37 5 0 179.458 0.001 0.000 7.000 0.000 C3 C4 #4 N2 #13 O5 37 37 45 32 0 -3.692 0.007 0.000 1.800 0.000 C3 C4 #4 N2 #13 O6 37 37 45 32 0 176.347 0.007 0.000 1.800 0.000 C4 C3 #3 C2 #2 N1 37 37 37 45 0 -175.820 0.037 0.000 7.000 0.000 C4 C5 #5 C6 #6 H61 37 37 37 5 0 -179.634 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 H31 37 37 37 5 0 -178.832 0.003 0.000 7.000 0.000 C5 C4 #4 N2 #13 O5 37 37 45 32 0 175.685 0.010 0.000 1.800 0.000 C5 C4 #4 N2 #13 O6 37 37 45 32 0 -4.276 0.010 0.000 1.800 0.000 C5 C6 #6 C1 #1 C7 37 37 37 3 0 -177.627 0.012 0.000 7.000 0.000 C6 C1 #1 C2 #2 N1 37 37 37 45 0 174.822 0.057 0.000 7.000 0.000 C6 C1 #1 C7 #7 O1 37 37 3 6 1 138.324 0.771 0.000 1.743 0.000 C6 C1 #1 C7 #7 O2 37 37 3 7 1 -36.290 0.790 0.000 2.256 0.000 C6 C5 #5 C4 #4 N2 37 37 37 45 0 179.991 0.000 0.000 7.000 0.000 C7 C1 #1 C2 #2 N1 3 37 37 45 0 -6.215 0.082 0.000 7.000 0.000 C7 C1 #1 C6 #6 H61 3 37 37 5 0 1.728 0.006 0.000 7.000 0.000 O2 C7 #7 O1 #8 H1 7 3 6 24 0 -4.573 1.641 1.662 6.152 -0.058 N1 C2 #2 C3 #3 H31 45 37 37 5 0 3.413 0.025 0.000 7.000 0.000 N2 C4 #4 C3 #3 H31 45 37 37 5 0 0.538 0.001 0.000 7.000 0.000 N2 C4 #4 C5 #5 H51 45 37 37 5 0 0.087 0.000 0.000 7.000 0.000 H51 C5 #5 C6 #6 H61 5 37 37 5 0 0.272 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.8874 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 19.395 27.780 52.603 -24.823 -18.018 9.633 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.808 3.782 5.580 -1.798 0.999 4.193 0.068 C5 #5 C2 #2 2.788 4.056 5.937 -1.881 -1.751 4.193 0.068 C6 #6 C3 #3 2.813 3.712 5.487 -1.776 1.957 4.193 0.068 C7 #7 C3 #3 3.820 -0.050 0.161 -0.211 -6.119 4.095 0.067 C7 #7 C4 #4 4.280 -0.062 0.038 -0.100 6.464 4.095 0.067 C7 #7 C5 #5 3.755 -0.037 0.198 -0.235 -6.222 4.095 0.067 O1 #8 C2 #2 2.866 1.413 2.388 -0.975 -7.383 3.936 0.063 O1 #8 C3 #3 4.213 -0.054 0.026 -0.080 7.595 3.936 0.063 O1 #8 C6 #6 3.495 0.002 0.274 -0.272 6.849 3.936 0.063 O2 #9 C2 #2 3.600 -0.036 0.174 -0.211 -5.172 3.916 0.061 O2 #9 C5 #5 4.301 -0.048 0.018 -0.066 6.525 3.916 0.061 O2 #9 C6 #6 2.919 1.028 1.844 -0.816 7.173 3.916 0.061 N1 #10 C4 #4 3.722 -0.024 0.242 -0.266 7.965 4.115 0.069 N1 #10 C5 #5 4.235 -0.067 0.048 -0.115 -10.543 4.115 0.069 N1 #10 C6 #6 3.748 -0.032 0.223 -0.255 -8.921 4.115 0.069 N1 #10 C7 #7 2.963 1.302 2.286 -0.984 47.513 4.006 0.070 N1 #10 O1 #8 2.777 1.616 2.708 -1.093 -69.242 3.827 0.069 N1 #10 O2 #9 4.049 -0.059 0.030 -0.089 -41.885 3.805 0.067 O3 #11 C1 #1 3.421 0.054 0.384 -0.331 -3.216 3.955 0.064 O3 #11 C3 #3 2.879 1.457 2.459 -1.003 6.632 3.955 0.064 O3 #11 C4 #4 4.229 -0.056 0.027 -0.083 -5.368 3.955 0.064 O3 #11 C7 #7 3.900 -0.067 0.053 -0.120 -27.704 3.823 0.068 O3 #11 O1 #8 3.381 -0.063 0.162 -0.225 32.710 3.590 0.076 O4 #12 C1 #1 2.931 1.168 2.062 -0.894 -3.744 3.955 0.064 O4 #12 C3 #3 3.356 0.106 0.480 -0.375 5.703 3.955 0.064 O4 #12 C4 #4 4.538 -0.041 0.011 -0.052 -5.006 3.955 0.064 O4 #12 C6 #6 4.235 -0.056 0.027 -0.082 6.045 3.955 0.064 O4 #12 C7 #7 3.021 0.497 1.125 -0.628 -35.633 3.823 0.068 O4 #12 O1 #8 2.938 0.297 0.856 -0.560 37.564 3.590 0.076 O4 #12 O2 #9 3.859 -0.063 0.027 -0.089 25.182 3.559 0.076 N2 #13 C1 #1 4.278 -0.065 0.042 -0.107 5.999 4.115 0.069 N2 #13 C2 #2 3.760 -0.035 0.214 -0.249 7.885 4.115 0.069 N2 #13 C6 #6 3.769 -0.037 0.208 -0.246 -8.873 4.115 0.069 O5 #14 C2 #2 4.139 -0.060 0.036 -0.095 -5.482 3.955 0.064 O5 #14 C3 #3 2.738 2.562 3.944 -1.381 6.968 3.955 0.064 O5 #14 C5 #5 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064 O6 #15 C3 #3 3.583 -0.024 0.221 -0.245 5.347 3.955 0.064 O6 #15 C5 #5 2.742 2.519 3.886 -1.367 6.957 3.955 0.064 O6 #15 C6 #6 4.141 -0.060 0.036 -0.095 6.180 3.955 0.064 H1 #16 C1 #1 3.152 -0.021 0.082 -0.103 3.352 3.403 0.031 H1 #16 O2 #9 2.258 -0.012 0.051 -0.064 -30.754 2.443 0.019 H1 #16 N1 #10 3.602 -0.028 0.012 -0.040 41.235 3.321 0.034 H31 #17 C1 #1 3.429 -0.008 0.087 -0.095 0.926 3.793 0.025 H31 #17 C5 #5 3.429 -0.008 0.086 -0.095 -1.611 3.793 0.025 H31 #17 C6 #6 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025 H31 #17 N1 #10 2.646 0.696 1.153 -0.457 12.567 3.667 0.028 H31 #17 O3 #11 2.728 0.164 0.435 -0.271 -9.325 3.368 0.034 H31 #17 O4 #12 3.579 -0.031 0.016 -0.046 -7.137 3.368 0.034 H31 #17 N2 #13 2.715 0.510 0.898 -0.388 12.254 3.667 0.028 H31 #17 O5 #14 2.452 0.778 1.314 -0.536 -10.351 3.368 0.034 H51 #18 C1 #1 3.412 -0.006 0.092 -0.098 0.930 3.793 0.025 H51 #18 C2 #2 3.878 -0.024 0.019 -0.043 1.687 3.793 0.025 H51 #18 C3 #3 3.429 -0.008 0.086 -0.095 -1.611 3.793 0.025 H51 #18 N2 #13 2.718 0.503 0.888 -0.385 12.241 3.667 0.028 H51 #18 O6 #15 2.459 0.754 1.282 -0.528 -10.325 3.368 0.034 H61 #19 C2 #2 3.406 -0.005 0.094 -0.099 1.438 3.793 0.025 H61 #19 C3 #3 3.904 -0.024 0.017 -0.041 -1.890 3.793 0.025 H61 #19 C4 #4 3.411 -0.006 0.092 -0.098 1.435 3.793 0.025 H61 #19 C7 #7 2.651 0.605 1.026 -0.422 8.767 3.633 0.027 H61 #19 O2 #9 2.681 0.145 0.414 -0.268 -10.398 3.280 0.036 H61 #19 H51 #18 2.465 0.063 0.208 -0.145 2.229 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,2'-BIPYRIDINIUM DICHLORIDE 981051406 New Structure Name/Conformational Index: BIPYCL01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPD+ C1 #2 CB C2 #3 CB C3 #4 CB C4 #5 CB C5 #6 CB N2 #7 NPD+ C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB H1 #13 HPD+ H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HPD+ H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 58 C1 #2 37 C2 #3 37 C3 #4 37 C4 #5 37 C5 #6 37 N2 #7 58 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 H1 #13 36 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 36 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 N2 #7 1.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.179 C1 #2 0.361 C2 #3 -0.150 C3 #4 -0.150 C4 #5 -0.150 C5 #6 0.211 N2 #7 -0.179 C6 #8 0.361 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 0.211 H1 #13 0.457 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.457 H7 #19 0.150 H8 #20 0.150 H9 #21 0.150 H10 #22 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 148.41424 Bond Stretching 3.00063 Angle Bending 2.45222 Out-of-Plane Bending 0.00900 Stretch-Bend 0.74523 Bond Torsion Rotatable Bonds 3.57444 Ring Bonds 0.08913 Total Torsion 3.66357 Nonbonded vdW Repulsion 46.92014 vdW Attraction -21.31228 Net vdW 25.60786 Electrostatic 112.93574 RMS gradient = 3.54E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 58 37 0 1.356 1.326 0.030 0.447 7.432 N1 #1 C5 #6 58 37 0 1.348 1.326 0.022 0.240 7.432 N1 #1 H1 #13 58 36 0 1.023 1.019 0.004 0.009 6.610 C1 #2 C2 #3 37 37 0 1.402 1.374 0.028 0.300 5.573 C1 #2 C6 #8 37 37 1 1.467 1.436 0.031 0.331 5.178 C2 #3 C3 #4 37 37 0 1.393 1.374 0.019 0.138 5.573 C2 #3 H2 #14 37 5 0 1.089 1.084 0.005 0.011 5.306 C3 #4 C4 #5 37 37 0 1.389 1.374 0.015 0.088 5.573 C3 #4 H3 #15 37 5 0 1.092 1.084 0.008 0.024 5.306 C4 #5 C5 #6 37 37 0 1.386 1.374 0.012 0.059 5.573 C4 #5 H4 #16 37 5 0 1.090 1.084 0.006 0.014 5.306 C5 #6 H5 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 N2 #7 C6 #8 58 37 0 1.356 1.326 0.030 0.449 7.432 N2 #7 C10 #12 58 37 0 1.348 1.326 0.022 0.239 7.432 N2 #7 H6 #18 58 36 0 1.023 1.019 0.004 0.009 6.610 C6 #8 C7 #9 37 37 0 1.402 1.374 0.028 0.299 5.573 C7 #9 C8 #10 37 37 0 1.393 1.374 0.019 0.138 5.573 C7 #9 H7 #19 37 5 0 1.089 1.084 0.005 0.011 5.306 C8 #10 C9 #11 37 37 0 1.389 1.374 0.015 0.088 5.573 C8 #10 H8 #20 37 5 0 1.092 1.084 0.008 0.024 5.306 C9 #11 C10 #12 37 37 0 1.386 1.374 0.012 0.060 5.573 C9 #11 H9 #21 37 5 0 1.090 1.084 0.006 0.014 5.306 C10 #12 H10 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 3.0006 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C5 37 58 37 0 122.678 122.710 -0.032 0.000 0.996 C1 N1 #1 H1 37 58 36 0 121.020 118.713 2.307 0.075 0.650 C5 N1 #1 H1 37 58 36 0 116.300 118.713 -2.413 0.084 0.650 N1 C1 #2 C2 58 37 37 0 118.581 120.052 -1.471 0.049 1.014 N1 C1 #2 C6 58 37 37 1 116.964 112.251 4.713 0.531 1.127 C2 C1 #2 C6 37 37 37 1 124.455 122.227 2.228 0.093 0.864 C1 C2 #3 C3 37 37 37 0 119.682 119.977 -0.295 0.001 0.669 C1 C2 #3 H2 37 37 5 0 122.099 120.571 1.528 0.028 0.563 C3 C2 #3 H2 37 37 5 0 118.186 120.571 -2.385 0.071 0.563 C2 C3 #4 C4 37 37 37 0 119.742 119.977 -0.235 0.001 0.669 C2 C3 #4 H3 37 37 5 0 120.523 120.571 -0.048 0.000 0.563 C4 C3 #4 H3 37 37 5 0 119.730 120.571 -0.841 0.009 0.563 C3 C4 #5 C5 37 37 37 0 119.176 119.977 -0.801 0.009 0.669 C3 C4 #5 H4 37 37 5 0 120.329 120.571 -0.242 0.001 0.563 C5 C4 #5 H4 37 37 5 0 120.494 120.571 -0.077 0.000 0.563 N1 C5 #6 C4 58 37 37 0 120.140 120.052 0.088 0.000 1.014 N1 C5 #6 H5 58 37 5 0 117.147 113.316 3.831 0.219 0.699 C4 C5 #6 H5 37 37 5 0 122.713 120.571 2.142 0.056 0.563 C6 N2 #7 C10 37 58 37 0 122.675 122.710 -0.035 0.000 0.996 C6 N2 #7 H6 37 58 36 0 121.020 118.713 2.307 0.075 0.650 C10 N2 #7 H6 37 58 36 0 116.303 118.713 -2.410 0.084 0.650 C1 C6 #8 N2 37 37 58 1 116.964 112.251 4.713 0.531 1.127 C1 C6 #8 C7 37 37 37 1 124.453 122.227 2.226 0.092 0.864 N2 C6 #8 C7 58 37 37 0 118.583 120.052 -1.469 0.048 1.014 C6 C7 #9 C8 37 37 37 0 119.680 119.977 -0.297 0.001 0.669 C6 C7 #9 H7 37 37 5 0 122.097 120.571 1.526 0.028 0.563 C8 C7 #9 H7 37 37 5 0 118.189 120.571 -2.382 0.071 0.563 C7 C8 #10 C9 37 37 37 0 119.745 119.977 -0.232 0.001 0.669 C7 C8 #10 H8 37 37 5 0 120.522 120.571 -0.049 0.000 0.563 C9 C8 #10 H8 37 37 5 0 119.728 120.571 -0.843 0.009 0.563 C8 C9 #11 C10 37 37 37 0 119.173 119.977 -0.804 0.010 0.669 C8 C9 #11 H9 37 37 5 0 120.333 120.571 -0.238 0.001 0.563 C10 C9 #11 H9 37 37 5 0 120.493 120.571 -0.078 0.000 0.563 N2 C10 #12 C9 58 37 37 0 120.143 120.052 0.091 0.000 1.014 N2 C10 #12 H10 58 37 5 0 117.142 113.316 3.826 0.218 0.699 C9 C10 #12 H10 37 37 5 0 122.715 120.571 2.144 0.056 0.563 TOTAL ANGLE STRAIN ENERGY = 2.4522 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C5 37 58 37 0 122.678 -0.032 0.030 -0.001 0.300 C5 N1 #1 C1 37 58 37 0 122.678 -0.032 0.022 -0.001 0.300 C1 N1 #1 H1 37 58 36 0 121.020 2.307 0.030 0.052 0.300 H1 N1 #1 C1 36 58 37 0 121.020 2.307 0.004 0.003 0.100 C5 N1 #1 H1 37 58 36 0 116.300 -2.413 0.022 -0.039 0.300 H1 N1 #1 C5 36 58 37 0 116.300 -2.413 0.004 -0.003 0.100 N1 C1 #2 C2 58 37 37 0 118.581 -1.471 0.030 -0.033 0.300 C2 C1 #2 N1 37 37 58 0 118.581 -1.471 0.028 -0.031 0.300 N1 C1 #2 C6 58 37 37 1 116.964 4.713 0.030 0.106 0.300 C6 C1 #2 N1 37 37 58 1 116.964 4.713 0.031 0.109 0.300 C2 C1 #2 C6 37 37 37 1 124.455 2.228 0.028 0.047 0.300 C6 C1 #2 C2 37 37 37 1 124.455 2.228 0.031 0.052 0.300 C1 C2 #3 C3 37 37 37 0 119.682 -0.295 0.028 0.009 -0.411 C3 C2 #3 C1 37 37 37 0 119.682 -0.295 0.019 0.006 -0.411 C1 C2 #3 H2 37 37 5 0 122.099 1.528 0.028 0.027 0.250 H2 C2 #3 C1 5 37 37 0 122.099 1.528 0.005 0.006 0.279 C3 C2 #3 H2 37 37 5 0 118.186 -2.385 0.019 -0.028 0.250 H2 C2 #3 C3 5 37 37 0 118.186 -2.385 0.005 -0.009 0.279 C2 C3 #4 C4 37 37 37 0 119.742 -0.235 0.019 0.005 -0.411 C4 C3 #4 C2 37 37 37 0 119.742 -0.235 0.015 0.004 -0.411 C2 C3 #4 H3 37 37 5 0 120.523 -0.048 0.019 -0.001 0.250 H3 C3 #4 C2 5 37 37 0 120.523 -0.048 0.008 0.000 0.279 C4 C3 #4 H3 37 37 5 0 119.730 -0.841 0.015 -0.008 0.250 H3 C3 #4 C4 5 37 37 0 119.730 -0.841 0.008 -0.005 0.279 C3 C4 #5 C5 37 37 37 0 119.176 -0.801 0.015 0.012 -0.411 C5 C4 #5 C3 37 37 37 0 119.176 -0.801 0.012 0.010 -0.411 C3 C4 #5 H4 37 37 5 0 120.329 -0.242 0.015 -0.002 0.250 H4 C4 #5 C3 5 37 37 0 120.329 -0.242 0.006 -0.001 0.279 C5 C4 #5 H4 37 37 5 0 120.494 -0.077 0.012 -0.001 0.250 H4 C4 #5 C5 5 37 37 0 120.494 -0.077 0.006 0.000 0.279 N1 C5 #6 C4 58 37 37 0 120.140 0.088 0.022 0.001 0.300 C4 C5 #6 N1 37 37 58 0 120.140 0.088 0.012 0.001 0.300 N1 C5 #6 H5 58 37 5 0 117.147 3.831 0.022 0.062 0.300 H5 C5 #6 N1 5 37 58 0 117.147 3.831 0.003 0.003 0.100 C4 C5 #6 H5 37 37 5 0 122.713 2.142 0.012 0.017 0.250 H5 C5 #6 C4 5 37 37 0 122.713 2.142 0.003 0.005 0.279 C6 N2 #7 C10 37 58 37 0 122.675 -0.035 0.030 -0.001 0.300 C10 N2 #7 C6 37 58 37 0 122.675 -0.035 0.022 -0.001 0.300 C6 N2 #7 H6 37 58 36 0 121.020 2.307 0.030 0.052 0.300 H6 N2 #7 C6 36 58 37 0 121.020 2.307 0.004 0.003 0.100 C10 N2 #7 H6 37 58 36 0 116.303 -2.410 0.022 -0.039 0.300 H6 N2 #7 C10 36 58 37 0 116.303 -2.410 0.004 -0.003 0.100 C1 C6 #8 N2 37 37 58 1 116.964 4.713 0.031 0.109 0.300 N2 C6 #8 C1 58 37 37 1 116.964 4.713 0.030 0.106 0.300 C1 C6 #8 C7 37 37 37 1 124.453 2.226 0.031 0.052 0.300 C7 C6 #8 C1 37 37 37 1 124.453 2.226 0.028 0.047 0.300 N2 C6 #8 C7 58 37 37 0 118.583 -1.469 0.030 -0.033 0.300 C7 C6 #8 N2 37 37 58 0 118.583 -1.469 0.028 -0.031 0.300 C6 C7 #9 C8 37 37 37 0 119.680 -0.297 0.028 0.009 -0.411 C8 C7 #9 C6 37 37 37 0 119.680 -0.297 0.019 0.006 -0.411 C6 C7 #9 H7 37 37 5 0 122.097 1.526 0.028 0.027 0.250 H7 C7 #9 C6 5 37 37 0 122.097 1.526 0.005 0.006 0.279 C8 C7 #9 H7 37 37 5 0 118.189 -2.382 0.019 -0.028 0.250 H7 C7 #9 C8 5 37 37 0 118.189 -2.382 0.005 -0.009 0.279 C7 C8 #10 C9 37 37 37 0 119.745 -0.232 0.019 0.005 -0.411 C9 C8 #10 C7 37 37 37 0 119.745 -0.232 0.015 0.004 -0.411 C7 C8 #10 H8 37 37 5 0 120.522 -0.049 0.019 -0.001 0.250 H8 C8 #10 C7 5 37 37 0 120.522 -0.049 0.008 0.000 0.279 C9 C8 #10 H8 37 37 5 0 119.728 -0.843 0.015 -0.008 0.250 H8 C8 #10 C9 5 37 37 0 119.728 -0.843 0.008 -0.005 0.279 C8 C9 #11 C10 37 37 37 0 119.173 -0.804 0.015 0.012 -0.411 C10 C9 #11 C8 37 37 37 0 119.173 -0.804 0.012 0.010 -0.411 C8 C9 #11 H9 37 37 5 0 120.333 -0.238 0.015 -0.002 0.250 H9 C9 #11 C8 5 37 37 0 120.333 -0.238 0.006 -0.001 0.279 C10 C9 #11 H9 37 37 5 0 120.493 -0.078 0.012 -0.001 0.250 H9 C9 #11 C10 5 37 37 0 120.493 -0.078 0.006 0.000 0.279 N2 C10 #12 C9 58 37 37 0 120.143 0.091 0.022 0.001 0.300 C9 C10 #12 N2 37 37 58 0 120.143 0.091 0.012 0.001 0.300 N2 C10 #12 H10 58 37 5 0 117.142 3.826 0.022 0.062 0.300 H10 C10 #12 N2 5 37 58 0 117.142 3.826 0.003 0.003 0.100 C9 C10 #12 H10 37 37 5 0 122.715 2.144 0.012 0.017 0.250 H10 C10 #12 C9 5 37 37 0 122.715 2.144 0.003 0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7452 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C5 H1 #13 37 58 37 36 0.478 0.000 0.025 C1 N1 H1 C5 #6 37 58 36 37 -0.469 0.000 0.025 C5 N1 H1 C1 #2 37 58 36 37 0.449 0.000 0.025 N1 C1 C2 C6 #8 58 37 37 37 0.260 0.000 0.035 N1 C1 C6 C2 #3 58 37 37 37 -0.256 0.000 0.035 C2 C1 C6 N1 #1 37 37 37 58 0.277 0.000 0.035 C1 C2 C3 H2 #14 37 37 37 5 1.829 0.001 0.015 C1 C2 H2 C3 #4 37 37 5 37 -1.875 0.001 0.015 C3 C2 H2 C1 #2 37 37 5 37 1.802 0.001 0.015 C2 C3 C4 H3 #15 37 37 37 5 0.686 0.000 0.015 C2 C3 H3 C4 #5 37 37 5 37 -0.691 0.000 0.015 C4 C3 H3 C2 #3 37 37 5 37 0.686 0.000 0.015 C3 C4 C5 H4 #16 37 37 37 5 0.422 0.000 0.015 C3 C4 H4 C5 #6 37 37 5 37 -0.427 0.000 0.015 C5 C4 H4 C3 #4 37 37 5 37 0.428 0.000 0.015 N1 C5 C4 H5 #17 58 37 37 5 0.000 0.000 0.035 N1 C5 H5 C4 #5 58 37 5 37 0.000 0.000 0.035 C4 C5 H5 N1 #1 37 37 5 58 0.000 0.000 0.035 C6 N2 C10 H6 #18 37 58 37 36 0.493 0.000 0.025 C6 N2 H6 C10 #12 37 58 36 37 -0.484 0.000 0.025 C10 N2 H6 C6 #8 37 58 36 37 0.463 0.000 0.025 C1 C6 N2 C7 #9 37 37 58 37 0.265 0.000 0.035 C1 C6 C7 N2 #7 37 37 37 58 -0.287 0.000 0.035 N2 C6 C7 C1 #2 58 37 37 37 0.269 0.000 0.035 C6 C7 C8 H7 #19 37 37 37 5 1.820 0.001 0.015 C6 C7 H7 C8 #10 37 37 5 37 -1.866 0.001 0.015 C8 C7 H7 C6 #8 37 37 5 37 1.794 0.001 0.015 C7 C8 C9 H8 #20 37 37 37 5 0.689 0.000 0.015 C7 C8 H8 C9 #11 37 37 5 37 -0.695 0.000 0.015 C9 C8 H8 C7 #9 37 37 5 37 0.689 0.000 0.015 C8 C9 C10 H9 #21 37 37 37 5 0.429 0.000 0.015 C8 C9 H9 C10 #12 37 37 5 37 -0.434 0.000 0.015 C10 C9 H9 C8 #10 37 37 5 37 0.434 0.000 0.015 N2 C10 C9 H10 #22 58 37 37 5 0.000 0.000 0.035 N2 C10 H10 C9 #11 58 37 5 37 0.000 0.000 0.035 C9 C10 H10 N2 #7 37 37 5 58 0.000 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0090 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #3 C3 58 37 37 37 0 0.328 0.000 0.000 7.000 0.000 N1 C1 #2 C2 #3 H2 58 37 37 5 0 -177.513 0.013 0.000 7.000 0.000 N1 C1 #2 C6 #8 N2 58 37 37 58 1 -138.370 0.883 0.000 2.000 0.000 N1 C1 #2 C6 #8 C7 58 37 37 37 1 41.952 0.894 0.000 2.000 0.000 N1 C5 #6 C4 #5 C3 58 37 37 37 0 0.293 0.000 0.000 7.000 0.000 N1 C5 #6 C4 #5 H4 58 37 37 5 0 179.803 0.000 0.000 7.000 0.000 C1 N1 #1 C5 #6 C4 37 58 37 37 0 -0.086 0.000 0.000 6.000 0.000 C1 N1 #1 C5 #6 H5 37 58 37 5 0 179.971 0.000 0.000 6.000 0.000 C1 C2 #3 C3 #4 C4 37 37 37 37 0 -0.126 0.000 0.000 7.000 0.000 C1 C2 #3 C3 #4 H3 37 37 37 5 0 -179.330 0.001 0.000 7.000 0.000 C1 C6 #8 N2 #7 C10 37 37 58 37 0 -179.941 0.000 0.000 6.000 0.000 C1 C6 #8 N2 #7 H6 37 37 58 36 0 0.634 0.001 0.000 6.000 0.000 C1 C6 #8 C7 #9 C8 37 37 37 37 0 -179.986 0.000 0.000 7.000 0.000 C1 C6 #8 C7 #9 H7 37 37 37 5 0 2.162 0.010 0.000 7.000 0.000 C2 C1 #2 N1 #1 C5 37 37 58 37 0 -0.226 0.000 0.000 6.000 0.000 C2 C1 #2 N1 #1 H1 37 37 58 36 0 -179.668 0.000 0.000 6.000 0.000 C2 C1 #2 C6 #8 N2 37 37 37 58 1 41.941 0.893 0.000 2.000 0.000 C2 C1 #2 C6 #8 C7 37 37 37 37 1 -137.738 0.905 0.000 2.000 0.000 C2 C3 #4 C4 #5 C5 37 37 37 37 0 -0.183 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #5 H4 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000 C3 C2 #3 C1 #2 C6 37 37 37 37 0 -179.987 0.000 0.000 7.000 0.000 C3 C4 #5 C5 #6 H5 37 37 37 5 0 -179.768 0.000 0.000 7.000 0.000 C4 C3 #4 C2 #3 H2 37 37 37 5 0 177.800 0.010 0.000 7.000 0.000 C4 C5 #6 N1 #1 H1 37 37 58 36 0 179.381 0.001 0.000 6.000 0.000 C5 N1 #1 C1 #2 C6 37 58 37 37 0 -179.934 0.000 0.000 6.000 0.000 C5 C4 #5 C3 #4 H3 37 37 37 5 0 179.027 0.002 0.000 7.000 0.000 N2 C6 #8 C7 #9 C8 58 37 37 37 0 0.341 0.000 0.000 7.000 0.000 N2 C6 #8 C7 #9 H7 58 37 37 5 0 -177.511 0.013 0.000 7.000 0.000 N2 C10 #12 C9 #11 C8 58 37 37 37 0 0.286 0.000 0.000 7.000 0.000 N2 C10 #12 C9 #11 H9 58 37 37 5 0 179.789 0.000 0.000 7.000 0.000 C6 C1 #2 N1 #1 H1 37 37 58 36 0 0.624 0.001 0.000 6.000 0.000 C6 C1 #2 C2 #3 H2 37 37 37 5 0 2.172 0.010 0.000 7.000 0.000 C6 N2 #7 C10 #12 C9 37 58 37 37 0 -0.072 0.000 0.000 6.000 0.000 C6 N2 #7 C10 #12 H10 37 58 37 5 0 179.972 0.000 0.000 6.000 0.000 C6 C7 #9 C8 #10 C9 37 37 37 37 0 -0.131 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 H8 37 37 37 5 0 -179.331 0.001 0.000 7.000 0.000 C7 C6 #8 N2 #7 C10 37 37 58 37 0 -0.243 0.000 0.000 6.000 0.000 C7 C6 #8 N2 #7 H6 37 37 58 36 0 -179.668 0.000 0.000 6.000 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.181 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H9 37 37 37 5 0 -179.684 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 H10 37 37 37 5 0 -179.760 0.000 0.000 7.000 0.000 C9 C8 #10 C7 #9 H7 37 37 37 5 0 177.804 0.010 0.000 7.000 0.000 C9 C10 #12 N2 #7 H6 37 37 58 36 0 179.378 0.001 0.000 6.000 0.000 C10 C9 #11 C8 #10 H8 37 37 37 5 0 179.025 0.002 0.000 7.000 0.000 H1 N1 #1 C5 #6 H5 36 58 37 5 0 -0.562 0.001 0.000 6.000 0.000 H2 C2 #3 C3 #4 H3 5 37 37 5 0 -1.404 0.004 0.000 7.000 0.000 H3 C3 #4 C4 #5 H4 5 37 37 5 0 -0.484 0.000 0.000 7.000 0.000 H4 C4 #5 C5 #6 H5 5 37 37 5 0 -0.258 0.000 0.000 7.000 0.000 H6 N2 #7 C10 #12 H10 36 58 37 5 0 -0.578 0.001 0.000 6.000 0.000 H7 C7 #9 C8 #10 H8 5 37 37 5 0 -1.395 0.004 0.000 7.000 0.000 H8 C8 #10 C9 #11 H9 5 37 37 5 0 -0.478 0.000 0.000 7.000 0.000 H9 C9 #11 C10 #12 H10 5 37 37 5 0 -0.258 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.6636 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 142.118 25.608 46.920 -21.312 112.936 3.574 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 N1 #1 2.741 2.671 4.087 -1.416 2.396 3.975 0.064 C4 #5 C1 #2 2.776 4.221 6.152 -1.931 -4.772 4.193 0.068 C5 #6 C2 #3 2.756 4.528 6.552 -2.024 -2.809 4.193 0.068 N2 #7 N1 #1 3.518 -0.066 0.127 -0.193 2.237 3.679 0.072 N2 #7 C2 #3 2.997 0.933 1.733 -0.800 2.195 3.975 0.064 N2 #7 C3 #4 4.341 -0.052 0.020 -0.072 2.031 3.975 0.064 C6 #8 C3 #4 3.793 -0.024 0.237 -0.261 -3.509 4.193 0.068 C6 #8 C4 #5 4.240 -0.067 0.059 -0.126 -4.191 4.193 0.068 C6 #8 C5 #6 3.676 0.026 0.345 -0.319 5.091 4.193 0.068 C7 #9 N1 #1 2.997 0.933 1.733 -0.800 2.195 3.975 0.064 C7 #9 C2 #3 3.738 -0.004 0.283 -0.287 1.479 4.193 0.068 C7 #9 C5 #6 4.313 -0.066 0.047 -0.113 -2.409 4.193 0.068 C8 #10 N1 #1 4.341 -0.052 0.020 -0.072 2.031 3.975 0.064 C8 #10 C1 #2 3.793 -0.024 0.237 -0.261 -3.509 4.193 0.068 C8 #10 N2 #7 2.741 2.671 4.087 -1.416 2.396 3.975 0.064 C9 #11 C1 #2 4.240 -0.067 0.059 -0.126 -4.191 4.193 0.068 C9 #11 C6 #8 2.776 4.221 6.152 -1.931 -4.772 4.193 0.068 C10 #12 C1 #2 3.676 0.026 0.345 -0.319 5.091 4.193 0.068 C10 #12 C2 #3 4.313 -0.066 0.047 -0.113 -2.409 4.193 0.068 C10 #12 C7 #9 2.756 4.528 6.552 -2.024 -2.809 4.193 0.068 H1 #13 C2 #3 3.312 -0.031 0.044 -0.075 -5.078 3.403 0.031 H1 #13 C4 #5 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031 H1 #13 C6 #8 2.584 0.413 0.785 -0.372 15.597 3.403 0.031 H1 #13 C7 #9 2.744 0.162 0.415 -0.253 -8.147 3.403 0.031 H2 #14 N1 #1 3.373 -0.033 0.038 -0.070 -1.953 3.409 0.033 H2 #14 C4 #5 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025 H2 #14 C5 #6 3.845 -0.024 0.021 -0.045 2.699 3.793 0.025 H2 #14 N2 #7 2.872 0.066 0.265 -0.200 -3.051 3.409 0.033 H2 #14 C6 #8 2.826 0.418 0.748 -0.330 4.690 3.793 0.025 H2 #14 C7 #9 4.060 -0.021 0.010 -0.031 -1.818 3.793 0.025 H2 #14 C10 #12 4.064 -0.021 0.010 -0.031 2.555 3.793 0.025 H3 #15 C1 #2 3.412 -0.006 0.092 -0.098 3.896 3.793 0.025 H3 #15 C5 #6 3.384 -0.002 0.101 -0.103 2.295 3.793 0.025 H3 #15 H2 #14 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H4 #16 N1 #1 3.358 -0.033 0.040 -0.072 -1.962 3.409 0.033 H4 #16 C1 #2 3.866 -0.024 0.019 -0.043 4.591 3.793 0.025 H4 #16 C2 #3 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H4 #16 H3 #15 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H5 #17 C1 #2 3.329 0.009 0.124 -0.115 3.992 3.793 0.025 H5 #17 C2 #3 3.842 -0.024 0.021 -0.045 -1.920 3.793 0.025 H5 #17 C3 #4 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H5 #17 H1 #13 2.298 0.074 0.223 -0.150 7.272 2.792 0.021 H5 #17 H4 #16 2.527 0.033 0.156 -0.123 2.174 2.970 0.022 H6 #18 C1 #2 2.584 0.413 0.785 -0.372 15.597 3.403 0.031 H6 #18 C2 #3 2.744 0.162 0.415 -0.253 -8.147 3.403 0.031 H6 #18 C7 #9 3.312 -0.031 0.044 -0.075 -5.078 3.403 0.031 H6 #18 C9 #11 3.273 -0.029 0.051 -0.081 -5.137 3.403 0.031 H6 #18 H2 #14 2.456 0.006 0.103 -0.097 9.083 2.792 0.021 H7 #19 N1 #1 2.872 0.066 0.265 -0.200 -3.051 3.409 0.033 H7 #19 C1 #2 2.826 0.418 0.748 -0.331 4.690 3.793 0.025 H7 #19 C2 #3 4.060 -0.021 0.010 -0.031 -1.818 3.793 0.025 H7 #19 C5 #6 4.063 -0.021 0.010 -0.031 2.555 3.793 0.025 H7 #19 N2 #7 3.373 -0.033 0.037 -0.070 -1.953 3.409 0.033 H7 #19 C9 #11 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025 H7 #19 C10 #12 3.845 -0.024 0.021 -0.045 2.699 3.793 0.025 H7 #19 H1 #13 2.456 0.006 0.103 -0.097 9.083 2.792 0.021 H8 #20 C6 #8 3.412 -0.006 0.092 -0.098 3.896 3.793 0.025 H8 #20 C10 #12 3.384 -0.002 0.101 -0.103 2.295 3.793 0.025 H8 #20 H7 #19 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H9 #21 N2 #7 3.358 -0.033 0.040 -0.072 -1.962 3.409 0.033 H9 #21 C6 #8 3.866 -0.024 0.019 -0.043 4.592 3.793 0.025 H9 #21 C7 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H9 #21 H8 #20 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H10 #22 C6 #8 3.329 0.009 0.124 -0.115 3.992 3.793 0.025 H10 #22 C7 #9 3.842 -0.024 0.021 -0.045 -1.920 3.793 0.025 H10 #22 C8 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H10 #22 H6 #18 2.298 0.074 0.224 -0.150 7.272 2.792 0.021 H10 #22 H9 #21 2.527 0.033 0.156 -0.123 2.174 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(3,5-DIMETHYLPYRAZOLYL)-1,3-BENZOTHIAZOLE 981051406 New Structure Name/Conformational Index: BITNAT10 RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 9 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 1 2 EXOCYCLIC MULT BOND 6 5 SUBRING 2 ALSO RECOGNIZED AS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 10 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C5A C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 C5B N1 #7 N5B C7 #8 C5A S1 #9 STHI N2 #10 NPYL C8 #11 C5A C9 #12 C5B C10 #13 C5B N3 #14 N5A C11 #15 CR C12 #16 CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 63 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 64 N1 #7 66 C7 #8 63 S1 #9 44 N2 #10 39 C8 #11 63 C9 #12 64 C10 #13 64 N3 #14 65 C11 #15 1 C12 #16 1 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 C7 #8 0.000 S1 #9 0.000 N2 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 N3 #14 0.000 C11 #15 0.000 C12 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.040 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 0.227 N1 #7 -0.565 C7 #8 0.302 S1 #9 -0.080 N2 #10 0.646 C8 #11 -0.332 C9 #12 -0.150 C10 #13 0.108 N3 #14 -0.707 C11 #15 0.181 C12 #16 0.180 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 65.11955 Bond Stretching 3.00418 Angle Bending 5.17011 Out-of-Plane Bending 0.00000 Stretch-Bend -0.56407 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 43.09663 vdW Attraction -24.03284 Net vdW 19.06380 Electrostatic 38.44553 RMS gradient = 2.88E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 63 37 0 1.405 1.372 0.033 0.439 6.095 C1 #1 C6 #6 63 64 0 1.397 1.377 0.020 0.206 7.118 C1 #1 S1 #9 63 44 0 1.722 1.717 0.005 0.008 3.589 C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.226 5.573 C2 #2 H1 #17 37 5 0 1.086 1.084 0.002 0.001 5.306 C3 #3 C4 #4 37 37 0 1.391 1.374 0.017 0.117 5.573 C3 #3 H2 #18 37 5 0 1.088 1.084 0.004 0.007 5.306 C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.236 5.573 C4 #4 H3 #19 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #5 C6 #6 37 64 0 1.410 1.379 0.031 0.394 6.161 C5 #5 H4 #20 37 5 0 1.085 1.084 0.001 0.001 5.306 C6 #6 N1 #7 64 66 0 1.385 1.369 0.016 0.084 4.456 N1 #7 C7 #8 66 63 0 1.317 1.313 0.004 0.009 8.326 C7 #8 S1 #9 63 44 0 1.706 1.717 -0.011 0.034 3.589 C7 #8 N2 #10 63 39 1 1.406 1.369 0.037 0.564 6.137 N2 #10 C8 #11 39 63 0 1.390 1.364 0.026 0.284 6.301 N2 #10 N3 #14 39 65 0 1.364 1.339 0.025 0.228 5.513 C8 #11 C9 #12 63 64 0 1.378 1.377 0.001 0.001 7.118 C8 #11 C12 #16 63 1 0 1.484 1.471 0.013 0.055 4.481 C9 #12 C10 #13 64 64 0 1.407 1.418 -0.011 0.042 4.313 C9 #12 H5 #21 64 5 0 1.081 1.080 0.001 0.001 5.506 C10 #13 N3 #14 64 65 0 1.335 1.335 0.000 0.000 8.258 C10 #13 C11 #15 64 1 0 1.483 1.469 0.014 0.058 4.518 C11 #15 H6 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #15 H7 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #15 H8 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #16 H9 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #16 H10 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #16 H11 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.0042 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 63 64 0 121.906 122.881 -0.975 0.014 0.679 C2 C1 #1 S1 37 63 44 0 129.140 133.930 -4.790 0.397 0.764 C6 C1 #1 S1 64 63 44 0 108.954 108.480 0.474 0.004 0.853 C1 C2 #2 C3 63 37 37 0 118.244 111.243 7.001 0.488 0.478 C1 C2 #2 H1 63 37 5 0 120.942 121.238 -0.296 0.001 0.702 C3 C2 #2 H1 37 37 5 0 120.814 120.571 0.243 0.001 0.563 C2 C3 #3 C4 37 37 37 0 120.861 119.977 0.884 0.011 0.669 C2 C3 #3 H2 37 37 5 0 119.450 120.571 -1.121 0.016 0.563 C4 C3 #3 H2 37 37 5 0 119.689 120.571 -0.882 0.010 0.563 C3 C4 #4 C5 37 37 37 0 120.439 119.977 0.462 0.003 0.669 C3 C4 #4 H3 37 37 5 0 119.953 120.571 -0.618 0.005 0.563 C5 C4 #4 H3 37 37 5 0 119.609 120.571 -0.962 0.012 0.563 C4 C5 #5 C6 37 37 64 0 119.844 112.567 7.277 0.466 0.423 C4 C5 #5 H4 37 37 5 0 120.617 120.571 0.046 0.000 0.563 C6 C5 #5 H4 64 37 5 0 119.539 121.446 -1.907 0.042 0.523 C1 C6 #6 C5 63 64 37 0 118.707 117.966 0.741 0.011 0.906 C1 C6 #6 N1 63 64 66 0 115.434 111.621 3.813 0.322 1.038 C5 C6 #6 N1 37 64 66 0 125.859 130.337 -4.478 0.383 0.845 C6 N1 #7 C7 64 66 63 0 109.230 103.779 5.451 0.756 1.206 N1 C7 #8 S1 66 63 44 0 116.603 114.516 2.087 0.080 0.854 N1 C7 #8 N2 66 63 39 1 123.437 120.834 2.603 0.160 1.095 S1 C7 #8 N2 44 63 39 1 119.960 114.126 5.834 0.819 1.144 C1 S1 #9 C7 63 44 63 0 89.779 88.495 1.284 0.070 1.962 C7 N2 #10 C8 63 39 63 1 129.167 128.078 1.089 0.023 0.887 C7 N2 #10 N3 63 39 65 1 119.799 117.990 1.809 0.081 1.146 C8 N2 #10 N3 63 39 65 0 111.034 112.087 -1.053 0.031 1.284 N2 C8 #11 C9 39 63 64 0 106.480 107.255 -0.775 0.011 0.813 N2 C8 #11 C12 39 63 1 0 123.746 121.832 1.914 0.074 0.935 C9 C8 #11 C12 64 63 1 0 129.774 131.378 -1.604 0.042 0.737 C8 C9 #12 C10 63 64 64 0 105.368 108.239 -2.871 0.160 0.866 C8 C9 #12 H5 63 64 5 0 126.779 126.170 0.609 0.004 0.501 C10 C9 #12 H5 64 64 5 0 127.852 127.405 0.447 0.002 0.546 C9 C10 #13 N3 64 64 65 0 111.803 113.570 -1.767 0.063 0.916 C9 C10 #13 C11 64 64 1 0 128.090 128.061 0.029 0.000 0.766 N3 C10 #13 C11 65 64 1 0 120.107 120.640 -0.533 0.006 0.963 N2 N3 #14 C10 39 65 64 0 105.314 101.550 3.764 0.526 1.738 C10 C11 #15 H6 64 1 5 0 110.535 110.457 0.078 0.000 0.622 C10 C11 #15 H7 64 1 5 0 110.540 110.457 0.083 0.000 0.622 C10 C11 #15 H8 64 1 5 0 111.146 110.457 0.689 0.006 0.622 H6 C11 #15 H7 5 1 5 0 108.491 108.836 -0.345 0.001 0.516 H6 C11 #15 H8 5 1 5 0 108.011 108.836 -0.825 0.008 0.516 H7 C11 #15 H8 5 1 5 0 108.017 108.836 -0.819 0.008 0.516 C8 C12 #16 H9 63 1 5 0 110.990 110.467 0.523 0.004 0.621 C8 C12 #16 H10 63 1 5 0 110.633 110.467 0.166 0.000 0.621 C8 C12 #16 H11 63 1 5 0 110.988 110.467 0.521 0.004 0.621 H9 C12 #16 H10 5 1 5 0 107.464 108.836 -1.372 0.021 0.516 H9 C12 #16 H11 5 1 5 0 109.175 108.836 0.339 0.001 0.516 H10 C12 #16 H11 5 1 5 0 107.458 108.836 -1.378 0.022 0.516 TOTAL ANGLE STRAIN ENERGY = 5.1701 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 63 64 0 121.906 -0.975 0.033 0.004 -0.045 C6 C1 #1 C2 64 63 37 0 121.906 -0.975 0.020 -0.025 0.497 C2 C1 #1 S1 37 63 44 0 129.140 -4.790 0.033 -0.118 0.300 S1 C1 #1 C2 44 63 37 0 129.140 -4.790 0.005 -0.033 0.500 C6 C1 #1 S1 64 63 44 0 108.954 0.474 0.020 0.010 0.426 S1 C1 #1 C6 44 63 64 0 108.954 0.474 0.005 0.004 0.581 C1 C2 #2 C3 63 37 37 0 118.244 7.001 0.033 -0.124 -0.215 C3 C2 #2 C1 37 37 63 0 118.244 7.001 0.024 -0.074 -0.173 C1 C2 #2 H1 63 37 5 0 120.942 -0.296 0.033 -0.011 0.434 H1 C2 #2 C1 5 37 63 0 120.942 -0.296 0.002 0.000 0.216 C3 C2 #2 H1 37 37 5 0 120.814 0.243 0.024 0.004 0.250 H1 C2 #2 C3 5 37 37 0 120.814 0.243 0.002 0.000 0.279 C2 C3 #3 C4 37 37 37 0 120.861 0.884 0.024 -0.022 -0.411 C4 C3 #3 C2 37 37 37 0 120.861 0.884 0.017 -0.016 -0.411 C2 C3 #3 H2 37 37 5 0 119.450 -1.121 0.024 -0.017 0.250 H2 C3 #3 C2 5 37 37 0 119.450 -1.121 0.004 -0.003 0.279 C4 C3 #3 H2 37 37 5 0 119.689 -0.882 0.017 -0.010 0.250 H2 C3 #3 C4 5 37 37 0 119.689 -0.882 0.004 -0.003 0.279 C3 C4 #4 C5 37 37 37 0 120.439 0.462 0.017 -0.008 -0.411 C5 C4 #4 C3 37 37 37 0 120.439 0.462 0.025 -0.012 -0.411 C3 C4 #4 H3 37 37 5 0 119.953 -0.618 0.017 -0.007 0.250 H3 C4 #4 C3 5 37 37 0 119.953 -0.618 0.004 -0.002 0.279 C5 C4 #4 H3 37 37 5 0 119.609 -0.962 0.025 -0.015 0.250 H3 C4 #4 C5 5 37 37 0 119.609 -0.962 0.004 -0.002 0.279 C4 C5 #5 C6 37 37 64 0 119.844 7.277 0.025 -0.104 -0.229 C6 C5 #5 C4 64 37 37 0 119.844 7.277 0.031 -0.129 -0.229 C4 C5 #5 H4 37 37 5 0 120.617 0.046 0.025 0.001 0.250 H4 C5 #5 C4 5 37 37 0 120.617 0.046 0.001 0.000 0.279 C6 C5 #5 H4 64 37 5 0 119.539 -1.907 0.031 -0.054 0.364 H4 C5 #5 C6 5 37 64 0 119.539 -1.907 0.001 -0.001 0.167 C1 C6 #6 C5 63 64 37 0 118.707 0.741 0.020 0.011 0.299 C5 C6 #6 C1 37 64 63 0 118.707 0.741 0.031 0.003 0.059 C1 C6 #6 N1 63 64 66 0 115.434 3.813 0.020 0.034 0.171 N1 C6 #6 C1 66 64 63 0 115.434 3.813 0.016 0.012 0.078 C5 C6 #6 N1 37 64 66 0 125.859 -4.478 0.031 -0.104 0.300 N1 C6 #6 C5 66 64 37 0 125.859 -4.478 0.016 -0.055 0.300 C6 N1 #7 C7 64 66 63 0 109.230 5.451 0.016 -0.039 -0.173 C7 N1 #7 C6 63 66 64 0 109.230 5.451 0.004 0.011 0.213 N1 C7 #8 S1 66 63 44 0 116.603 2.087 0.004 0.007 0.365 S1 C7 #8 N1 44 63 66 0 116.603 2.087 -0.011 -0.032 0.542 N1 C7 #8 N2 66 63 39 1 123.437 2.603 0.004 0.008 0.300 N2 C7 #8 N1 39 63 66 1 123.437 2.603 0.037 0.073 0.300 S1 C7 #8 N2 44 63 39 1 119.960 5.834 -0.011 -0.083 0.500 N2 C7 #8 S1 39 63 44 1 119.960 5.834 0.037 0.163 0.300 C1 S1 #9 C7 63 44 63 0 89.779 1.284 0.005 0.010 0.591 C7 S1 #9 C1 63 44 63 0 89.779 1.284 -0.011 -0.022 0.591 C7 N2 #10 C8 63 39 63 1 129.167 1.089 0.037 0.030 0.300 C8 N2 #10 C7 63 39 63 1 129.167 1.089 0.026 0.021 0.300 C7 N2 #10 N3 63 39 65 1 119.799 1.809 0.037 0.051 0.300 N3 N2 #10 C7 65 39 63 1 119.799 1.809 0.025 0.033 0.300 C8 N2 #10 N3 63 39 65 0 111.034 -1.053 0.026 -0.050 0.741 N3 N2 #10 C8 65 39 63 0 111.034 -1.053 0.025 -0.033 0.506 N2 C8 #11 C9 39 63 64 0 106.480 -0.775 0.026 -0.021 0.422 C9 C8 #11 N2 64 63 39 0 106.480 -0.775 0.001 -0.001 0.409 N2 C8 #11 C12 39 63 1 0 123.746 1.914 0.026 0.037 0.300 C12 C8 #11 N2 1 63 39 0 123.746 1.914 0.013 0.019 0.300 C9 C8 #11 C12 64 63 1 0 129.774 -1.604 0.001 -0.002 0.300 C12 C8 #11 C9 1 63 64 0 129.774 -1.604 0.013 -0.016 0.300 C8 C9 #12 C10 63 64 64 0 105.368 -2.871 0.001 -0.002 0.206 C10 C9 #12 C8 64 64 63 0 105.368 -2.871 -0.011 0.002 0.030 C8 C9 #12 H5 63 64 5 0 126.779 0.609 0.001 0.001 0.345 H5 C9 #12 C8 5 64 63 0 126.779 0.609 0.001 0.000 0.086 C10 C9 #12 H5 64 64 5 0 127.852 0.447 -0.011 -0.005 0.369 H5 C9 #12 C10 5 64 64 0 127.852 0.447 0.001 0.000 0.085 C9 C10 #13 N3 64 64 65 0 111.803 -1.767 -0.011 0.004 0.079 N3 C10 #13 C9 65 64 64 0 111.803 -1.767 0.000 0.000 0.403 C9 C10 #13 C11 64 64 1 0 128.090 0.029 -0.011 0.000 0.300 C11 C10 #13 C9 1 64 64 0 128.090 0.029 0.014 0.000 0.300 N3 C10 #13 C11 65 64 1 0 120.107 -0.533 0.000 0.000 0.300 C11 C10 #13 N3 1 64 65 0 120.107 -0.533 0.014 -0.005 0.300 N2 N3 #14 C10 39 65 64 0 105.314 3.764 0.025 0.123 0.528 C10 N3 #14 N2 64 65 39 0 105.314 3.764 0.000 0.001 0.644 C10 C11 #15 H6 64 1 5 0 110.535 0.078 0.014 0.001 0.300 H6 C11 #15 C10 5 1 64 0 110.535 0.078 0.002 0.000 0.100 C10 C11 #15 H7 64 1 5 0 110.540 0.083 0.014 0.001 0.300 H7 C11 #15 C10 5 1 64 0 110.540 0.083 0.002 0.000 0.100 C10 C11 #15 H8 64 1 5 0 111.146 0.689 0.014 0.007 0.300 H8 C11 #15 C10 5 1 64 0 111.146 0.689 0.002 0.000 0.100 H6 C11 #15 H7 5 1 5 0 108.491 -0.345 0.002 0.000 0.115 H7 C11 #15 H6 5 1 5 0 108.491 -0.345 0.002 0.000 0.115 H6 C11 #15 H8 5 1 5 0 108.011 -0.825 0.002 0.000 0.115 H8 C11 #15 H6 5 1 5 0 108.011 -0.825 0.002 0.000 0.115 H7 C11 #15 H8 5 1 5 0 108.017 -0.819 0.002 0.000 0.115 H8 C11 #15 H7 5 1 5 0 108.017 -0.819 0.002 0.000 0.115 C8 C12 #16 H9 63 1 5 0 110.990 0.523 0.013 0.005 0.300 H9 C12 #16 C8 5 1 63 0 110.990 0.523 0.001 0.000 0.100 C8 C12 #16 H10 63 1 5 0 110.633 0.166 0.013 0.002 0.300 H10 C12 #16 C8 5 1 63 0 110.633 0.166 0.002 0.000 0.100 C8 C12 #16 H11 63 1 5 0 110.988 0.521 0.013 0.005 0.300 H11 C12 #16 C8 5 1 63 0 110.988 0.521 0.001 0.000 0.100 H9 C12 #16 H10 5 1 5 0 107.464 -1.372 0.001 -0.001 0.115 H10 C12 #16 H9 5 1 5 0 107.464 -1.372 0.002 -0.001 0.115 H9 C12 #16 H11 5 1 5 0 109.175 0.339 0.001 0.000 0.115 H11 C12 #16 H9 5 1 5 0 109.175 0.339 0.001 0.000 0.115 H10 C12 #16 H11 5 1 5 0 107.458 -1.378 0.002 -0.001 0.115 H11 C12 #16 H10 5 1 5 0 107.458 -1.378 0.001 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5641 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 S1 #9 37 63 64 44 0.000 0.000 0.050 C2 C1 S1 C6 #6 37 63 44 64 0.000 0.000 0.050 C6 C1 S1 C2 #2 64 63 44 37 0.000 0.000 0.050 C1 C2 C3 H1 #17 63 37 37 5 0.000 0.000 0.008 C1 C2 H1 C3 #3 63 37 5 37 0.000 0.000 0.008 C3 C2 H1 C1 #1 37 37 5 63 0.000 0.000 0.008 C2 C3 C4 H2 #18 37 37 37 5 0.000 0.000 0.015 C2 C3 H2 C4 #4 37 37 5 37 0.000 0.000 0.015 C4 C3 H2 C2 #2 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H3 #19 37 37 37 5 0.000 0.000 0.015 C3 C4 H3 C5 #5 37 37 5 37 0.000 0.000 0.015 C5 C4 H3 C3 #3 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H4 #20 37 37 64 5 0.000 0.000 0.012 C4 C5 H4 C6 #6 37 37 5 64 0.000 0.000 0.012 C6 C5 H4 C4 #4 64 37 5 37 0.000 0.000 0.012 C1 C6 C5 N1 #7 63 64 37 66 0.000 0.000 0.040 C1 C6 N1 C5 #5 63 64 66 37 0.000 0.000 0.040 C5 C6 N1 C1 #1 37 64 66 63 0.000 0.000 0.040 N1 C7 S1 N2 #10 66 63 44 39 0.000 0.000 0.050 N1 C7 N2 S1 #9 66 63 39 44 0.000 0.000 0.050 S1 C7 N2 N1 #7 44 63 39 66 0.000 0.000 0.050 C7 N2 C8 N3 #14 63 39 63 65 0.000 0.000 0.020 C7 N2 N3 C8 #11 63 39 65 63 0.000 0.000 0.020 C8 N2 N3 C7 #8 63 39 65 63 0.000 0.000 0.020 N2 C8 C9 C12 #16 39 63 64 1 0.000 0.000 0.050 N2 C8 C12 C9 #12 39 63 1 64 0.000 0.000 0.050 C9 C8 C12 N2 #10 64 63 1 39 0.000 0.000 0.050 C8 C9 C10 H5 #21 63 64 64 5 0.000 0.000 0.006 C8 C9 H5 C10 #13 63 64 5 64 0.000 0.000 0.006 C10 C9 H5 C8 #11 64 64 5 63 0.000 0.000 0.006 C9 C10 N3 C11 #15 64 64 65 1 0.000 0.000 0.040 C9 C10 C11 N3 #14 64 64 1 65 0.000 0.000 0.040 N3 C10 C11 C9 #12 65 64 1 64 0.000 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 63 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H2 63 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 63 64 37 37 0 0.001 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H4 63 64 37 5 0 179.999 0.000 0.000 7.000 0.000 C1 C6 #6 N1 #7 C7 63 64 66 63 0 0.005 0.000 0.000 7.000 0.000 C1 S1 #9 C7 #8 N1 63 44 63 66 0 0.004 0.000 0.000 7.000 0.000 C1 S1 #9 C7 #8 N2 63 44 63 39 0 -180.000 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 63 64 37 0 0.000 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 N1 37 63 64 66 0 179.996 0.000 0.000 7.000 0.000 C2 C1 #1 S1 #9 C7 37 63 44 63 0 -179.999 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H3 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 63 64 0 0.001 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 S1 37 37 63 44 0 179.999 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 64 0 -0.004 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H4 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 N1 37 37 64 66 0 -179.994 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 H2 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C5 C6 #6 C1 #1 S1 37 64 63 44 0 -179.998 0.000 0.000 7.000 0.000 C5 C6 #6 N1 #7 C7 37 64 66 63 0 -179.999 0.000 0.000 7.000 0.000 C6 C1 #1 C2 #2 H1 64 63 37 5 0 180.000 0.000 0.000 7.000 0.000 C6 C1 #1 S1 #9 C7 64 63 44 63 0 -0.001 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 H3 64 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C6 N1 #7 C7 #8 S1 64 66 63 44 0 -0.006 0.000 0.000 7.000 0.000 C6 N1 #7 C7 #8 N2 64 66 63 39 0 179.998 0.000 0.000 7.000 0.000 N1 C6 #6 C1 #1 S1 66 64 63 44 0 -0.002 0.000 0.000 7.000 0.000 N1 C6 #6 C5 #5 H4 66 64 37 5 0 0.004 0.000 0.000 7.000 0.000 N1 C7 #8 N2 #10 C8 66 63 39 63 1 -0.003 0.000 0.000 6.000 0.000 N1 C7 #8 N2 #10 N3 66 63 39 65 1 179.997 0.000 0.000 6.000 0.000 C7 N2 #10 C8 #11 C9 63 39 63 64 0 180.000 0.000 0.000 4.000 0.000 C7 N2 #10 C8 #11 C12 63 39 63 1 0 0.002 0.000 0.000 4.000 0.000 C7 N2 #10 N3 #14 C10 63 39 65 64 0 180.000 0.000 0.000 4.000 0.000 S1 C1 #1 C2 #2 H1 44 63 37 5 0 -0.003 0.000 0.000 7.000 0.000 S1 C7 #8 N2 #10 C8 44 63 39 63 1 -179.999 0.000 0.000 6.000 0.000 S1 C7 #8 N2 #10 N3 44 63 39 65 1 0.001 0.000 0.000 6.000 0.000 N2 C8 #11 C9 #12 C10 39 63 64 64 0 0.001 0.000 0.000 7.000 0.000 N2 C8 #11 C9 #12 H5 39 63 64 5 0 179.999 0.000 0.000 7.000 0.000 N2 C8 #11 C12 #16 H9 39 63 1 5 0 60.798 0.000 0.000 0.000 0.000 N2 C8 #11 C12 #16 H10 39 63 1 5 0 -179.997 0.000 0.000 0.000 0.000 N2 C8 #11 C12 #16 H11 39 63 1 5 0 -60.801 0.000 0.000 0.000 0.000 N2 N3 #14 C10 #13 C9 39 65 64 64 0 0.000 0.000 0.000 7.000 0.000 N2 N3 #14 C10 #13 C11 39 65 64 1 0 179.998 0.000 0.000 7.000 0.000 C8 N2 #10 N3 #14 C10 63 39 65 64 0 0.000 0.000 0.000 4.000 0.000 C8 C9 #12 C10 #13 N3 63 64 64 65 0 -0.001 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 C11 63 64 64 1 0 -179.999 0.000 0.000 7.000 0.000 C9 C8 #11 N2 #10 N3 64 63 39 65 0 -0.001 0.000 0.000 4.000 0.000 C9 C8 #11 C12 #16 H9 64 63 1 5 0 -119.199 0.000 0.000 0.000 0.000 C9 C8 #11 C12 #16 H10 64 63 1 5 0 0.006 0.000 0.000 0.000 0.000 C9 C8 #11 C12 #16 H11 64 63 1 5 0 119.201 0.000 0.000 0.000 0.000 C9 C10 #13 C11 #15 H6 64 64 1 5 0 -119.932 0.000 0.000 0.000 0.000 C9 C10 #13 C11 #15 H7 64 64 1 5 0 119.935 0.000 0.000 0.000 0.000 C9 C10 #13 C11 #15 H8 64 64 1 5 0 -0.004 0.000 0.000 0.000 0.000 C10 C9 #12 C8 #11 C12 64 64 63 1 0 179.999 0.000 0.000 7.000 0.000 N3 N2 #10 C8 #11 C12 65 39 63 1 0 -179.999 0.000 0.000 4.000 0.000 N3 C10 #13 C9 #12 H5 65 64 64 5 0 -179.998 0.000 0.000 7.000 0.000 N3 C10 #13 C11 #15 H6 65 64 1 5 0 60.071 0.000 0.000 0.000 0.000 N3 C10 #13 C11 #15 H7 65 64 1 5 0 -60.063 0.000 0.000 0.000 0.000 N3 C10 #13 C11 #15 H8 65 64 1 5 0 179.998 0.000 0.000 0.000 0.000 C11 C10 #13 C9 #12 H5 1 64 64 5 0 0.004 0.000 0.000 7.000 0.000 C12 C8 #11 C9 #12 H5 1 63 64 5 0 -0.004 0.000 0.000 7.000 0.000 H1 C2 #2 C3 #3 H2 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H2 C3 #3 C4 #4 H3 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 H3 C4 #4 C5 #5 H4 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 57.509 19.064 43.097 -24.033 38.446 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.777 4.209 6.137 -1.928 -0.529 4.193 0.068 C5 #5 C2 #2 2.817 3.660 5.420 -1.760 1.954 4.193 0.068 C6 #6 C3 #3 2.805 3.817 5.625 -1.808 -2.973 4.193 0.068 N1 #7 C2 #2 3.668 -0.043 0.163 -0.206 5.681 3.955 0.063 N1 #7 C3 #3 4.186 -0.056 0.030 -0.087 6.647 3.955 0.063 N1 #7 C4 #4 3.738 -0.053 0.129 -0.182 5.576 3.955 0.063 C7 #8 C2 #2 3.819 -0.031 0.218 -0.249 -2.917 4.193 0.068 C7 #8 C3 #3 4.713 -0.048 0.015 -0.063 -3.159 4.193 0.068 C7 #8 C4 #4 4.616 -0.053 0.019 -0.072 -3.225 4.193 0.068 C7 #8 C5 #5 3.562 0.108 0.499 -0.392 -3.125 4.193 0.068 S1 #9 C3 #3 4.067 -0.117 0.259 -0.377 0.726 4.286 0.134 S1 #9 C4 #4 4.483 -0.124 0.075 -0.199 0.879 4.286 0.134 S1 #9 C5 #5 3.892 -0.055 0.446 -0.501 0.758 4.286 0.134 N2 #10 C1 #1 3.796 -0.047 0.178 -0.226 1.672 4.095 0.069 N2 #10 C6 #6 3.557 0.047 0.392 -0.345 10.129 4.095 0.069 C8 #11 C6 #6 4.364 -0.064 0.041 -0.104 -5.668 4.193 0.068 C8 #11 N1 #7 3.009 0.807 1.546 -0.739 15.260 3.955 0.063 C8 #11 S1 #9 4.045 -0.113 0.278 -0.390 1.613 4.286 0.134 C9 #12 N1 #7 4.317 -0.051 0.020 -0.071 6.448 3.955 0.063 C9 #12 C7 #8 3.597 0.078 0.446 -0.368 -3.094 4.193 0.068 C9 #12 S1 #9 4.850 -0.092 0.027 -0.119 0.813 4.286 0.134 C10 #13 N1 #7 4.541 -0.040 0.010 -0.051 -4.408 3.955 0.063 C10 #13 C7 #8 3.482 0.195 0.649 -0.454 2.297 4.193 0.068 C10 #13 S1 #9 4.275 -0.134 0.138 -0.272 -0.662 4.286 0.134 N3 #14 C1 #1 4.461 -0.053 0.020 -0.073 -2.081 4.055 0.068 N3 #14 C6 #6 4.584 -0.047 0.014 -0.061 -11.507 4.055 0.068 N3 #14 N1 #7 3.619 -0.066 0.117 -0.183 27.119 3.767 0.070 N3 #14 S1 #9 2.950 4.009 6.412 -2.403 4.694 4.162 0.130 C11 #15 N2 #10 3.563 -0.017 0.262 -0.279 8.055 3.961 0.070 C11 #15 C8 #11 3.667 -0.017 0.248 -0.265 -4.022 4.075 0.067 C12 #16 C6 #6 4.284 -0.061 0.035 -0.096 3.133 4.075 0.067 C12 #16 N1 #7 2.928 0.709 1.433 -0.724 -11.346 3.795 0.067 C12 #16 C7 #8 3.106 0.835 1.608 -0.773 4.292 4.075 0.067 C12 #16 S1 #9 4.804 -0.082 0.021 -0.103 -0.985 4.180 0.128 C12 #16 C10 #13 3.678 -0.021 0.239 -0.259 1.296 4.075 0.067 C12 #16 N3 #14 3.687 -0.058 0.149 -0.206 -8.479 3.914 0.070 H1 #17 C4 #4 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H1 #17 C5 #5 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025 H1 #17 C6 #6 3.433 -0.009 0.085 -0.094 2.437 3.793 0.025 H1 #17 S1 #9 3.077 0.375 0.809 -0.434 -0.956 3.929 0.044 H2 #18 C1 #1 3.395 -0.004 0.098 -0.101 0.434 3.793 0.025 H2 #18 C5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H2 #18 C6 #6 3.894 -0.024 0.018 -0.041 2.870 3.793 0.025 H2 #18 H1 #17 2.490 0.049 0.185 -0.136 2.207 2.970 0.022 H3 #19 C1 #1 3.865 -0.024 0.019 -0.043 0.509 3.793 0.025 H3 #19 C2 #2 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H3 #19 C6 #6 3.415 -0.006 0.091 -0.097 2.450 3.793 0.025 H3 #19 H2 #18 2.473 0.058 0.199 -0.142 2.221 2.970 0.022 H4 #20 C1 #1 3.399 -0.004 0.096 -0.100 0.433 3.793 0.025 H4 #20 C2 #2 3.903 -0.024 0.017 -0.041 -1.890 3.793 0.025 H4 #20 C3 #3 3.407 -0.005 0.093 -0.099 -1.621 3.793 0.025 H4 #20 N1 #7 2.762 0.125 0.369 -0.243 -7.510 3.368 0.034 H4 #20 C7 #8 4.023 -0.022 0.011 -0.033 3.694 3.793 0.025 H4 #20 H3 #19 2.489 0.050 0.186 -0.136 2.207 2.970 0.022 H5 #21 N2 #10 3.270 -0.007 0.106 -0.113 7.265 3.633 0.028 H5 #21 N3 #14 3.312 -0.021 0.075 -0.096 -7.854 3.563 0.030 H5 #21 C11 #15 3.001 0.073 0.256 -0.183 2.216 3.599 0.028 H5 #21 C12 #16 2.988 0.081 0.269 -0.188 2.213 3.599 0.028 H6 #22 C9 #12 3.299 0.015 0.137 -0.122 0.000 3.793 0.025 H6 #22 N3 #14 2.763 0.290 0.599 -0.309 0.000 3.563 0.030 H7 #23 C9 #12 3.299 0.015 0.137 -0.122 0.000 3.793 0.025 H7 #23 N3 #14 2.763 0.290 0.599 -0.309 0.000 3.563 0.030 H8 #24 C8 #11 4.041 -0.022 0.011 -0.032 0.000 3.793 0.025 H8 #24 C9 #12 2.746 0.593 0.989 -0.396 0.000 3.793 0.025 H8 #24 N3 #14 3.350 -0.024 0.065 -0.089 0.000 3.563 0.030 H8 #24 H5 #21 2.730 -0.013 0.062 -0.075 0.000 2.970 0.022 H9 #25 C6 #6 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025 H9 #25 N1 #7 2.714 0.176 0.449 -0.273 0.000 3.368 0.034 H9 #25 C7 #8 3.130 0.081 0.252 -0.171 0.000 3.793 0.025 H9 #25 N2 #10 2.871 0.208 0.469 -0.262 0.000 3.633 0.028 H9 #25 C9 #12 3.291 0.018 0.142 -0.124 0.000 3.793 0.025 H10 #26 N2 #10 3.426 -0.024 0.060 -0.083 0.000 3.633 0.028 H10 #26 C9 #12 2.752 0.578 0.969 -0.391 0.000 3.793 0.025 H10 #26 H5 #21 2.726 -0.012 0.063 -0.075 0.000 2.970 0.022 H11 #27 C6 #6 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025 H11 #27 N1 #7 2.714 0.176 0.448 -0.273 0.000 3.368 0.034 H11 #27 C7 #8 3.130 0.081 0.252 -0.171 0.000 3.793 0.025 H11 #27 N2 #10 2.871 0.208 0.469 -0.262 0.000 3.633 0.028 H11 #27 C9 #12 3.291 0.018 0.142 -0.124 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: PHENOTHIAZINE BIS(PYROMELLITIC DIANHYDRIDE) 981051406 New Structure Name/Conformational Index: BIYBIU10 RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 12 PI PAIR ON SP2-N 11 SUBRING 2 has 8 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C23 #1 CB C24 #2 CB C25 #3 CB C26 #4 CB C27 #5 CB C28 #6 CB C29 #7 CB C30 #8 CB C31 #9 CB C32 #10 CB N1 #11 NC=C S1 #12 S C21 #13 CB C22 #14 CB H25 #15 HC H26 #16 HC H27 #17 HC H29 #18 HC H30 #19 HC H31 #20 HC H10 #21 HNCC H1 #22 HC H2 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C23 #1 37 C24 #2 37 C25 #3 37 C26 #4 37 C27 #5 37 C28 #6 37 C29 #7 37 C30 #8 37 C31 #9 37 C32 #10 37 N1 #11 40 S1 #12 15 C21 #13 37 C22 #14 37 H25 #15 5 H26 #16 5 H27 #17 5 H29 #18 5 H30 #19 5 H31 #20 5 H10 #21 28 H1 #22 5 H2 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C23 #1 0.000 C24 #2 0.000 C25 #3 0.000 C26 #4 0.000 C27 #5 0.000 C28 #6 0.000 C29 #7 0.000 C30 #8 0.000 C31 #9 0.000 C32 #10 0.000 N1 #11 0.000 S1 #12 0.000 C21 #13 0.000 C22 #14 0.000 H25 #15 0.000 H26 #16 0.000 H27 #17 0.000 H29 #18 0.000 H30 #19 0.000 H31 #20 0.000 H10 #21 0.000 H1 #22 0.000 H2 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C23 #1 0.100 C24 #2 0.102 C25 #3 -0.150 C26 #4 -0.150 C27 #5 -0.150 C28 #6 -0.150 C29 #7 -0.150 C30 #8 -0.150 C31 #9 -0.150 C32 #10 -0.150 N1 #11 -0.600 S1 #12 -0.203 C21 #13 0.102 C22 #14 0.100 H25 #15 0.150 H26 #16 0.150 H27 #17 0.150 H29 #18 0.150 H30 #19 0.150 H31 #20 0.150 H10 #21 0.400 H1 #22 0.150 H2 #23 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 51.30023 Bond Stretching 3.33575 Angle Bending 3.58162 Out-of-Plane Bending -0.02164 Stretch-Bend -0.31938 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 8.63438 Total Torsion 8.63438 Nonbonded vdW Repulsion 57.65243 vdW Attraction -26.42796 Net vdW 31.22447 Electrostatic 4.86502 RMS gradient = 3.01E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C23 #1 C24 #2 37 37 0 1.405 1.374 0.031 0.365 5.573 C23 #1 C28 #6 37 37 0 1.405 1.374 0.031 0.354 5.573 C23 #1 N1 #11 37 40 0 1.406 1.398 0.008 0.030 6.168 C24 #2 C25 #3 37 37 0 1.404 1.374 0.030 0.331 5.573 C24 #2 S1 #12 37 15 0 1.785 1.765 0.020 0.100 3.565 C25 #3 C26 #4 37 37 0 1.395 1.374 0.021 0.168 5.573 C25 #3 H25 #15 37 5 0 1.088 1.084 0.004 0.005 5.306 C26 #4 C27 #5 37 37 0 1.390 1.374 0.016 0.105 5.573 C26 #4 H26 #16 37 5 0 1.087 1.084 0.003 0.003 5.306 C27 #5 C28 #6 37 37 0 1.396 1.374 0.022 0.189 5.573 C27 #5 H27 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C28 #6 H1 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 C29 #7 C30 #8 37 37 0 1.396 1.374 0.022 0.188 5.573 C29 #7 C22 #14 37 37 0 1.405 1.374 0.031 0.356 5.573 C29 #7 H29 #18 37 5 0 1.087 1.084 0.003 0.003 5.306 C30 #8 C31 #9 37 37 0 1.390 1.374 0.016 0.105 5.573 C30 #8 H30 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C31 #9 C32 #10 37 37 0 1.395 1.374 0.021 0.168 5.573 C31 #9 H31 #20 37 5 0 1.087 1.084 0.003 0.003 5.306 C32 #10 C21 #13 37 37 0 1.404 1.374 0.030 0.329 5.573 C32 #10 H2 #23 37 5 0 1.088 1.084 0.004 0.005 5.306 N1 #11 C22 #14 40 37 0 1.406 1.398 0.008 0.030 6.168 N1 #11 H10 #21 40 28 0 1.011 1.018 -0.007 0.022 6.576 S1 #12 C21 #13 15 37 0 1.785 1.765 0.020 0.100 3.565 C21 #13 C22 #14 37 37 0 1.405 1.374 0.031 0.366 5.573 TOTAL BOND STRAIN ENERGY = 3.3358 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C24 C23 #1 C28 37 37 37 0 118.808 119.977 -1.169 0.020 0.669 C24 C23 #1 N1 37 37 40 0 122.282 121.633 0.649 0.010 1.045 C28 C23 #1 N1 37 37 40 0 118.799 121.633 -2.834 0.188 1.045 C23 C24 #2 C25 37 37 37 0 119.740 119.977 -0.237 0.001 0.669 C23 C24 #2 S1 37 37 15 0 122.823 121.037 1.786 0.052 0.755 C25 C24 #2 S1 37 37 15 0 117.437 121.037 -3.600 0.220 0.755 C24 C25 #3 C26 37 37 37 0 120.729 119.977 0.752 0.008 0.669 C24 C25 #3 H25 37 37 5 0 120.269 120.571 -0.302 0.001 0.563 C26 C25 #3 H25 37 37 5 0 119.001 120.571 -1.570 0.031 0.563 C25 C26 #4 C27 37 37 37 0 119.766 119.977 -0.211 0.001 0.669 C25 C26 #4 H26 37 37 5 0 120.004 120.571 -0.567 0.004 0.563 C27 C26 #4 H26 37 37 5 0 120.229 120.571 -0.342 0.001 0.563 C26 C27 #5 C28 37 37 37 0 119.880 119.977 -0.097 0.000 0.669 C26 C27 #5 H27 37 37 5 0 120.090 120.571 -0.481 0.003 0.563 C28 C27 #5 H27 37 37 5 0 120.029 120.571 -0.542 0.004 0.563 C23 C28 #6 C27 37 37 37 0 121.054 119.977 1.077 0.017 0.669 C23 C28 #6 H1 37 37 5 0 120.221 120.571 -0.350 0.002 0.563 C27 C28 #6 H1 37 37 5 0 118.725 120.571 -1.846 0.043 0.563 C30 C29 #7 C22 37 37 37 0 121.051 119.977 1.074 0.017 0.669 C30 C29 #7 H29 37 37 5 0 118.731 120.571 -1.840 0.042 0.563 C22 C29 #7 H29 37 37 5 0 120.218 120.571 -0.353 0.002 0.563 C29 C30 #8 C31 37 37 37 0 119.881 119.977 -0.096 0.000 0.669 C29 C30 #8 H30 37 37 5 0 120.026 120.571 -0.545 0.004 0.563 C31 C30 #8 H30 37 37 5 0 120.091 120.571 -0.480 0.003 0.563 C30 C31 #9 C32 37 37 37 0 119.772 119.977 -0.205 0.001 0.669 C30 C31 #9 H31 37 37 5 0 120.222 120.571 -0.349 0.002 0.563 C32 C31 #9 H31 37 37 5 0 120.005 120.571 -0.566 0.004 0.563 C31 C32 #10 C21 37 37 37 0 120.723 119.977 0.746 0.008 0.669 C31 C32 #10 H2 37 37 5 0 119.008 120.571 -1.563 0.030 0.563 C21 C32 #10 H2 37 37 5 0 120.269 120.571 -0.302 0.001 0.563 C23 N1 #11 C22 37 40 37 0 126.583 119.018 7.565 1.193 1.004 C23 N1 #11 H10 37 40 28 0 115.342 110.288 5.054 0.358 0.662 C22 N1 #11 H10 37 40 28 0 115.338 110.288 5.050 0.357 0.662 C24 S1 #12 C21 37 15 37 0 102.915 98.802 4.113 0.467 1.295 C32 C21 #13 S1 37 37 15 0 117.437 121.037 -3.600 0.220 0.755 C32 C21 #13 C22 37 37 37 0 119.746 119.977 -0.231 0.001 0.669 S1 C21 #13 C22 15 37 37 0 122.816 121.037 1.779 0.052 0.755 C29 C22 #14 N1 37 37 40 0 118.800 121.633 -2.833 0.188 1.045 C29 C22 #14 C21 37 37 37 0 118.804 119.977 -1.173 0.020 0.669 N1 C22 #14 C21 40 37 37 0 122.285 121.633 0.652 0.010 1.045 TOTAL ANGLE STRAIN ENERGY = 3.5816 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C24 C23 #1 C28 37 37 37 0 118.808 -1.169 0.031 0.038 -0.411 C28 C23 #1 C24 37 37 37 0 118.808 -1.169 0.031 0.037 -0.411 C24 C23 #1 N1 37 37 40 0 122.282 0.649 0.031 0.022 0.429 N1 C23 #1 C24 40 37 37 0 122.282 0.649 0.008 0.012 0.901 C28 C23 #1 N1 37 37 40 0 118.799 -2.834 0.031 -0.094 0.429 N1 C23 #1 C28 40 37 37 0 118.799 -2.834 0.008 -0.053 0.901 C23 C24 #2 C25 37 37 37 0 119.740 -0.237 0.031 0.008 -0.411 C25 C24 #2 C23 37 37 37 0 119.740 -0.237 0.030 0.007 -0.411 C23 C24 #2 S1 37 37 15 0 122.823 1.786 0.031 0.036 0.259 S1 C24 #2 C23 15 37 37 0 122.823 1.786 0.020 0.059 0.650 C25 C24 #2 S1 37 37 15 0 117.437 -3.600 0.030 -0.069 0.259 S1 C24 #2 C25 15 37 37 0 117.437 -3.600 0.020 -0.118 0.650 C24 C25 #3 C26 37 37 37 0 120.729 0.752 0.030 -0.023 -0.411 C26 C25 #3 C24 37 37 37 0 120.729 0.752 0.021 -0.016 -0.411 C24 C25 #3 H25 37 37 5 0 120.269 -0.302 0.030 -0.006 0.250 H25 C25 #3 C24 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279 C26 C25 #3 H25 37 37 5 0 119.001 -1.570 0.021 -0.021 0.250 H25 C25 #3 C26 5 37 37 0 119.001 -1.570 0.004 -0.004 0.279 C25 C26 #4 C27 37 37 37 0 119.766 -0.211 0.021 0.005 -0.411 C27 C26 #4 C25 37 37 37 0 119.766 -0.211 0.016 0.004 -0.411 C25 C26 #4 H26 37 37 5 0 120.004 -0.567 0.021 -0.007 0.250 H26 C26 #4 C25 5 37 37 0 120.004 -0.567 0.003 -0.001 0.279 C27 C26 #4 H26 37 37 5 0 120.229 -0.342 0.016 -0.004 0.250 H26 C26 #4 C27 5 37 37 0 120.229 -0.342 0.003 -0.001 0.279 C26 C27 #5 C28 37 37 37 0 119.880 -0.097 0.016 0.002 -0.411 C28 C27 #5 C26 37 37 37 0 119.880 -0.097 0.022 0.002 -0.411 C26 C27 #5 H27 37 37 5 0 120.090 -0.481 0.016 -0.005 0.250 H27 C27 #5 C26 5 37 37 0 120.090 -0.481 0.003 -0.001 0.279 C28 C27 #5 H27 37 37 5 0 120.029 -0.542 0.022 -0.008 0.250 H27 C27 #5 C28 5 37 37 0 120.029 -0.542 0.003 -0.001 0.279 C23 C28 #6 C27 37 37 37 0 121.054 1.077 0.031 -0.034 -0.411 C27 C28 #6 C23 37 37 37 0 121.054 1.077 0.022 -0.025 -0.411 C23 C28 #6 H1 37 37 5 0 120.221 -0.350 0.031 -0.007 0.250 H1 C28 #6 C23 5 37 37 0 120.221 -0.350 0.003 -0.001 0.279 C27 C28 #6 H1 37 37 5 0 118.725 -1.846 0.022 -0.026 0.250 H1 C28 #6 C27 5 37 37 0 118.725 -1.846 0.003 -0.004 0.279 C30 C29 #7 C22 37 37 37 0 121.051 1.074 0.022 -0.025 -0.411 C22 C29 #7 C30 37 37 37 0 121.051 1.074 0.031 -0.034 -0.411 C30 C29 #7 H29 37 37 5 0 118.731 -1.840 0.022 -0.026 0.250 H29 C29 #7 C30 5 37 37 0 118.731 -1.840 0.003 -0.004 0.279 C22 C29 #7 H29 37 37 5 0 120.218 -0.353 0.031 -0.007 0.250 H29 C29 #7 C22 5 37 37 0 120.218 -0.353 0.003 -0.001 0.279 C29 C30 #8 C31 37 37 37 0 119.881 -0.096 0.022 0.002 -0.411 C31 C30 #8 C29 37 37 37 0 119.881 -0.096 0.016 0.002 -0.411 C29 C30 #8 H30 37 37 5 0 120.026 -0.545 0.022 -0.008 0.250 H30 C30 #8 C29 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279 C31 C30 #8 H30 37 37 5 0 120.091 -0.480 0.016 -0.005 0.250 H30 C30 #8 C31 5 37 37 0 120.091 -0.480 0.003 -0.001 0.279 C30 C31 #9 C32 37 37 37 0 119.772 -0.205 0.016 0.003 -0.411 C32 C31 #9 C30 37 37 37 0 119.772 -0.205 0.021 0.004 -0.411 C30 C31 #9 H31 37 37 5 0 120.222 -0.349 0.016 -0.004 0.250 H31 C31 #9 C30 5 37 37 0 120.222 -0.349 0.003 -0.001 0.279 C32 C31 #9 H31 37 37 5 0 120.005 -0.566 0.021 -0.007 0.250 H31 C31 #9 C32 5 37 37 0 120.005 -0.566 0.003 -0.001 0.279 C31 C32 #10 C21 37 37 37 0 120.723 0.746 0.021 -0.016 -0.411 C21 C32 #10 C31 37 37 37 0 120.723 0.746 0.030 -0.023 -0.411 C31 C32 #10 H2 37 37 5 0 119.008 -1.563 0.021 -0.021 0.250 H2 C32 #10 C31 5 37 37 0 119.008 -1.563 0.004 -0.004 0.279 C21 C32 #10 H2 37 37 5 0 120.269 -0.302 0.030 -0.006 0.250 H2 C32 #10 C21 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279 C23 N1 #11 C22 37 40 37 0 126.583 7.565 0.008 0.047 0.300 C22 N1 #11 C23 37 40 37 0 126.583 7.565 0.008 0.047 0.300 C23 N1 #11 H10 37 40 28 0 115.342 5.054 0.008 0.044 0.423 H10 N1 #11 C23 28 40 37 0 115.342 5.054 -0.007 -0.016 0.186 C22 N1 #11 H10 37 40 28 0 115.338 5.050 0.008 0.044 0.423 H10 N1 #11 C22 28 40 37 0 115.338 5.050 -0.007 -0.016 0.186 C24 S1 #12 C21 37 15 37 0 102.915 4.113 0.020 0.062 0.300 C21 S1 #12 C24 37 15 37 0 102.915 4.113 0.020 0.063 0.300 C32 C21 #13 S1 37 37 15 0 117.437 -3.600 0.030 -0.069 0.259 S1 C21 #13 C32 15 37 37 0 117.437 -3.600 0.020 -0.119 0.650 C32 C21 #13 C22 37 37 37 0 119.746 -0.231 0.030 0.007 -0.411 C22 C21 #13 C32 37 37 37 0 119.746 -0.231 0.031 0.007 -0.411 S1 C21 #13 C22 15 37 37 0 122.816 1.779 0.020 0.059 0.650 C22 C21 #13 S1 37 37 15 0 122.816 1.779 0.031 0.036 0.259 C29 C22 #14 N1 37 37 40 0 118.800 -2.833 0.031 -0.094 0.429 N1 C22 #14 C29 40 37 37 0 118.800 -2.833 0.008 -0.053 0.901 C29 C22 #14 C21 37 37 37 0 118.804 -1.173 0.031 0.037 -0.411 C21 C22 #14 C29 37 37 37 0 118.804 -1.173 0.031 0.038 -0.411 N1 C22 #14 C21 40 37 37 0 122.285 0.652 0.008 0.012 0.901 C21 C22 #14 N1 37 37 40 0 122.285 0.652 0.031 0.022 0.429 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3194 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C24 C23 C28 N1 #11 37 37 37 40 3.277 0.011 0.046 C24 C23 N1 C28 #6 37 37 40 37 -3.397 0.012 0.046 C28 C23 N1 C24 #2 37 37 40 37 3.277 0.011 0.046 C23 C24 C25 S1 #12 37 37 37 15 0.219 0.000 0.025 C23 C24 S1 C25 #3 37 37 15 37 -0.226 0.000 0.025 C25 C24 S1 C23 #1 37 37 15 37 0.214 0.000 0.025 C24 C25 C26 H25 #15 37 37 37 5 -0.214 0.000 0.015 C24 C25 H25 C26 #4 37 37 5 37 0.213 0.000 0.015 C26 C25 H25 C24 #2 37 37 5 37 -0.210 0.000 0.015 C25 C26 C27 H26 #16 37 37 37 5 -0.383 0.000 0.015 C25 C26 H26 C27 #5 37 37 5 37 0.384 0.000 0.015 C27 C26 H26 C25 #3 37 37 5 37 -0.385 0.000 0.015 C26 C27 C28 H27 #17 37 37 37 5 -0.296 0.000 0.015 C26 C27 H27 C28 #6 37 37 5 37 0.297 0.000 0.015 C28 C27 H27 C26 #4 37 37 5 37 -0.296 0.000 0.015 C23 C28 C27 H1 #22 37 37 37 5 0.119 0.000 0.015 C23 C28 H1 C27 #5 37 37 5 37 -0.118 0.000 0.015 C27 C28 H1 C23 #1 37 37 5 37 0.116 0.000 0.015 C30 C29 C22 H29 #18 37 37 37 5 0.118 0.000 0.015 C30 C29 H29 C22 #14 37 37 5 37 -0.115 0.000 0.015 C22 C29 H29 C30 #8 37 37 5 37 0.117 0.000 0.015 C29 C30 C31 H30 #19 37 37 37 5 -0.305 0.000 0.015 C29 C30 H30 C31 #9 37 37 5 37 0.305 0.000 0.015 C31 C30 H30 C29 #7 37 37 5 37 -0.306 0.000 0.015 C30 C31 C32 H31 #20 37 37 37 5 -0.369 0.000 0.015 C30 C31 H31 C32 #10 37 37 5 37 0.371 0.000 0.015 C32 C31 H31 C30 #8 37 37 5 37 -0.370 0.000 0.015 C31 C32 C21 H2 #23 37 37 37 5 -0.226 0.000 0.015 C31 C32 H2 C21 #13 37 37 5 37 0.222 0.000 0.015 C21 C32 H2 C31 #9 37 37 5 37 -0.225 0.000 0.015 C23 N1 C22 H10 #21 37 40 37 28 17.778 -0.035 -0.005 C23 N1 H10 C22 #14 37 40 28 37 -15.740 -0.027 -0.005 C22 N1 H10 C23 #1 37 40 28 37 15.740 -0.027 -0.005 C32 C21 S1 C22 #14 37 37 15 37 -0.217 0.000 0.025 C32 C21 C22 S1 #12 37 37 37 15 0.222 0.000 0.025 S1 C21 C22 C32 #10 15 37 37 37 -0.229 0.000 0.025 C29 C22 N1 C21 #13 37 37 40 37 -3.276 0.011 0.046 C29 C22 C21 N1 #11 37 37 37 40 3.276 0.011 0.046 N1 C22 C21 C29 #7 40 37 37 37 -3.396 0.012 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0216 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C23 C24 #2 C25 #3 C26 37 37 37 37 0 0.716 0.001 0.000 7.000 0.000 C23 C24 #2 C25 #3 H25 37 37 37 5 0 -179.532 0.000 0.000 7.000 0.000 C23 C24 #2 S1 #12 C21 37 37 15 37 0 0.849 0.000 0.000 1.300 0.000 C23 C28 #6 C27 #5 C26 37 37 37 37 0 -0.705 0.001 0.000 7.000 0.000 C23 C28 #6 C27 #5 H27 37 37 37 5 0 179.637 0.000 0.000 7.000 0.000 C23 N1 #11 C22 #14 C29 37 40 37 37 0 -177.291 0.009 0.000 4.000 0.000 C23 N1 #11 C22 #14 C21 37 40 37 37 0 6.585 0.053 0.000 4.000 0.000 C24 C23 #1 C28 #6 C27 37 37 37 37 0 1.712 0.006 0.000 7.000 0.000 C24 C23 #1 C28 #6 H1 37 37 37 5 0 -178.151 0.007 0.000 7.000 0.000 C24 C23 #1 N1 #11 C22 37 37 40 37 0 -6.584 0.053 0.000 4.000 0.000 C24 C23 #1 N1 #11 H10 37 37 40 28 0 -166.839 0.528 0.715 2.628 3.355 C24 C25 #3 C26 #4 C27 37 37 37 37 0 0.310 0.000 0.000 7.000 0.000 C24 C25 #3 C26 #4 H26 37 37 37 5 0 179.868 0.000 0.000 7.000 0.000 C24 S1 #12 C21 #13 C32 37 15 37 37 0 178.893 0.000 0.000 1.300 0.000 C24 S1 #12 C21 #13 C22 37 15 37 37 0 -0.848 0.000 0.000 1.300 0.000 C25 C24 #2 C23 #1 C28 37 37 37 37 0 -1.700 0.006 0.000 7.000 0.000 C25 C24 #2 C23 #1 N1 37 37 37 40 0 -177.824 0.010 0.000 7.000 0.000 C25 C24 #2 S1 #12 C21 37 37 15 37 0 -178.896 0.000 0.000 1.300 0.000 C25 C26 #4 C27 #5 C28 37 37 37 37 0 -0.319 0.000 0.000 7.000 0.000 C25 C26 #4 C27 #5 H27 37 37 37 5 0 179.339 0.001 0.000 7.000 0.000 C26 C25 #3 C24 #2 S1 37 37 37 15 0 -179.531 0.000 0.000 7.000 0.000 C26 C27 #5 C28 #6 H1 37 37 37 5 0 179.159 0.002 0.000 7.000 0.000 C27 C26 #4 C25 #3 H25 37 37 37 5 0 -179.445 0.001 0.000 7.000 0.000 C27 C28 #6 C23 #1 N1 37 37 37 40 0 177.972 0.009 0.000 7.000 0.000 C28 C23 #1 C24 #2 S1 37 37 37 15 0 178.560 0.004 0.000 7.000 0.000 C28 C23 #1 N1 #11 C22 37 37 40 37 0 177.292 0.009 0.000 4.000 0.000 C28 C23 #1 N1 #11 H10 37 37 40 28 0 17.037 3.656 0.715 2.628 3.355 C28 C27 #5 C26 #4 H26 37 37 37 5 0 -179.876 0.000 0.000 7.000 0.000 C29 C30 #8 C31 #9 C32 37 37 37 37 0 0.311 0.000 0.000 7.000 0.000 C29 C30 #8 C31 #9 H31 37 37 37 5 0 179.884 0.000 0.000 7.000 0.000 C29 C22 #14 N1 #11 H10 37 37 40 28 0 -17.035 3.656 0.715 2.628 3.355 C29 C22 #14 C21 #13 C32 37 37 37 37 0 1.702 0.006 0.000 7.000 0.000 C29 C22 #14 C21 #13 S1 37 37 37 15 0 -178.562 0.004 0.000 7.000 0.000 C30 C29 #7 C22 #14 N1 37 37 37 40 0 -177.971 0.009 0.000 7.000 0.000 C30 C29 #7 C22 #14 C21 37 37 37 37 0 -1.710 0.006 0.000 7.000 0.000 C30 C31 #9 C32 #10 C21 37 37 37 37 0 -0.299 0.000 0.000 7.000 0.000 C30 C31 #9 C32 #10 H2 37 37 37 5 0 179.443 0.001 0.000 7.000 0.000 C31 C30 #8 C29 #7 C22 37 37 37 37 0 0.707 0.001 0.000 7.000 0.000 C31 C30 #8 C29 #7 H29 37 37 37 5 0 -179.159 0.002 0.000 7.000 0.000 C31 C32 #10 C21 #13 S1 37 37 37 15 0 179.526 0.000 0.000 7.000 0.000 C31 C32 #10 C21 #13 C22 37 37 37 37 0 -0.724 0.001 0.000 7.000 0.000 C32 C31 #9 C30 #8 H30 37 37 37 5 0 -179.336 0.001 0.000 7.000 0.000 C32 C21 #13 C22 #14 N1 37 37 37 40 0 177.826 0.010 0.000 7.000 0.000 N1 C23 #1 C24 #2 S1 40 37 37 15 0 2.437 0.013 0.000 7.000 0.000 N1 C23 #1 C28 #6 H1 40 37 37 5 0 -1.891 0.008 0.000 7.000 0.000 N1 C22 #14 C29 #7 H29 40 37 37 5 0 1.893 0.008 0.000 7.000 0.000 N1 C22 #14 C21 #13 S1 40 37 37 15 0 -2.438 0.013 0.000 7.000 0.000 S1 C24 #2 C25 #3 H25 15 37 37 5 0 0.221 0.000 0.000 7.000 0.000 S1 C21 #13 C32 #10 H2 15 37 37 5 0 -0.212 0.000 0.000 7.000 0.000 C21 C32 #10 C31 #9 H31 37 37 37 5 0 -179.872 0.000 0.000 7.000 0.000 C21 C22 #14 C29 #7 H29 37 37 37 5 0 178.153 0.007 0.000 7.000 0.000 C21 C22 #14 N1 #11 H10 37 37 40 28 0 166.841 0.528 0.715 2.628 3.355 C22 C29 #7 C30 #8 H30 37 37 37 5 0 -179.646 0.000 0.000 7.000 0.000 C22 C21 #13 C32 #10 H2 37 37 37 5 0 179.538 0.000 0.000 7.000 0.000 H25 C25 #3 C26 #4 H26 5 37 37 5 0 0.112 0.000 0.000 7.000 0.000 H26 C26 #4 C27 #5 H27 5 37 37 5 0 -0.218 0.000 0.000 7.000 0.000 H27 C27 #5 C28 #6 H1 5 37 37 5 0 -0.499 0.001 0.000 7.000 0.000 H29 C29 #7 C30 #8 H30 5 37 37 5 0 0.489 0.001 0.000 7.000 0.000 H30 C30 #8 C31 #9 H31 5 37 37 5 0 0.236 0.000 0.000 7.000 0.000 H31 C31 #9 C32 #10 H2 5 37 37 5 0 -0.130 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.6344 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 36.089 31.224 57.652 -26.428 4.865 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C26 #4 C23 #1 2.813 3.710 5.486 -1.775 -1.305 4.193 0.068 C27 #5 C24 #2 2.802 3.857 5.677 -1.820 -1.329 4.193 0.068 C28 #6 C25 #3 2.778 4.190 6.111 -1.922 1.981 4.193 0.068 C29 #7 C23 #1 3.755 -0.010 0.268 -0.278 -0.982 4.193 0.068 C29 #7 C24 #2 4.396 -0.063 0.037 -0.099 -1.137 4.193 0.068 C29 #7 C28 #6 4.827 -0.043 0.011 -0.054 1.532 4.193 0.068 C32 #10 C23 #1 4.400 -0.062 0.036 -0.099 -1.119 4.193 0.068 C32 #10 C24 #2 4.114 -0.067 0.086 -0.154 -0.911 4.193 0.068 C32 #10 C29 #7 2.779 4.188 6.109 -1.921 1.981 4.193 0.068 N1 #11 C25 #3 3.732 -0.041 0.192 -0.233 5.926 4.055 0.068 N1 #11 C26 #4 4.218 -0.064 0.041 -0.105 7.002 4.055 0.068 N1 #11 C27 #5 3.708 -0.035 0.208 -0.243 5.965 4.055 0.068 N1 #11 C30 #8 3.708 -0.035 0.208 -0.243 5.965 4.055 0.068 N1 #11 C31 #9 4.218 -0.064 0.041 -0.105 7.002 4.055 0.068 N1 #11 C32 #10 3.732 -0.041 0.192 -0.233 5.926 4.055 0.068 S1 #12 C26 #4 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134 S1 #12 C27 #5 4.586 -0.116 0.056 -0.172 2.181 4.286 0.134 S1 #12 C28 #6 4.094 -0.122 0.239 -0.361 1.830 4.286 0.134 S1 #12 C29 #7 4.094 -0.122 0.239 -0.361 1.830 4.286 0.134 S1 #12 C30 #8 4.586 -0.116 0.056 -0.172 2.181 4.286 0.134 S1 #12 C31 #9 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134 S1 #12 N1 #11 3.140 1.877 3.491 -1.614 9.510 4.162 0.130 C21 #13 C23 #1 2.998 1.892 3.076 -1.184 0.829 4.193 0.068 C21 #13 C25 #3 4.114 -0.067 0.086 -0.153 -0.911 4.193 0.068 C21 #13 C28 #6 4.396 -0.063 0.037 -0.099 -1.137 4.193 0.068 C21 #13 C30 #8 2.802 3.858 5.678 -1.821 -1.329 4.193 0.068 C22 #14 C24 #2 2.998 1.892 3.077 -1.185 0.829 4.193 0.068 C22 #14 C25 #3 4.400 -0.062 0.036 -0.099 -1.119 4.193 0.068 C22 #14 C28 #6 3.755 -0.010 0.268 -0.278 -0.982 4.193 0.068 C22 #14 C31 #9 2.813 3.711 5.486 -1.775 -1.305 4.193 0.068 H25 #15 C23 #1 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025 H25 #15 C27 #5 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H25 #15 C28 #6 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025 H25 #15 S1 #12 2.848 1.059 1.771 -0.712 -2.617 3.929 0.044 H26 #16 C23 #1 3.900 -0.024 0.017 -0.041 1.261 3.793 0.025 H26 #16 C24 #2 3.415 -0.006 0.091 -0.097 1.094 3.793 0.025 H26 #16 C28 #6 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H26 #16 H25 #15 2.466 0.062 0.207 -0.145 2.227 2.970 0.022 H27 #17 C23 #1 3.420 -0.007 0.089 -0.096 1.076 3.793 0.025 H27 #17 C24 #2 3.889 -0.024 0.018 -0.042 1.283 3.793 0.025 H27 #17 C25 #3 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H27 #17 H26 #16 2.483 0.053 0.191 -0.138 2.213 2.970 0.022 H29 #18 C23 #1 4.051 -0.021 0.010 -0.032 1.215 3.793 0.025 H29 #18 C31 #9 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H29 #18 C32 #10 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025 H29 #18 N1 #11 2.646 0.527 0.935 -0.408 -8.315 3.563 0.030 H29 #18 C21 #13 3.409 -0.006 0.093 -0.099 1.096 3.793 0.025 H30 #19 C32 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H30 #19 C21 #13 3.889 -0.024 0.018 -0.042 1.283 3.793 0.025 H30 #19 C22 #14 3.420 -0.007 0.089 -0.096 1.076 3.793 0.025 H30 #19 H29 #18 2.463 0.064 0.210 -0.146 2.230 2.970 0.022 H31 #20 C29 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H31 #20 C21 #13 3.415 -0.006 0.091 -0.097 1.094 3.793 0.025 H31 #20 C22 #14 3.900 -0.024 0.017 -0.041 1.261 3.793 0.025 H31 #20 H30 #19 2.483 0.053 0.191 -0.138 2.213 2.970 0.022 H10 #21 C24 #2 3.327 -0.031 0.042 -0.073 2.995 3.403 0.031 H10 #21 C28 #6 2.555 0.481 0.882 -0.401 -5.736 3.403 0.031 H10 #21 C29 #7 2.555 0.481 0.882 -0.401 -5.736 3.403 0.031 H10 #21 C21 #13 3.327 -0.031 0.042 -0.073 2.995 3.403 0.031 H10 #21 H29 #18 2.355 0.041 0.169 -0.128 8.285 2.792 0.021 H1 #22 C24 #2 3.409 -0.006 0.093 -0.099 1.096 3.793 0.025 H1 #22 C25 #3 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025 H1 #22 C26 #4 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H1 #22 N1 #11 2.646 0.527 0.935 -0.408 -8.315 3.563 0.030 H1 #22 C22 #14 4.051 -0.021 0.010 -0.032 1.215 3.793 0.025 H1 #22 H27 #17 2.463 0.064 0.210 -0.146 2.230 2.970 0.022 H1 #22 H10 #21 2.355 0.041 0.169 -0.128 8.285 2.792 0.021 H2 #23 C29 #7 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025 H2 #23 C30 #8 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H2 #23 S1 #12 2.848 1.059 1.771 -0.712 -2.617 3.929 0.044 H2 #23 C22 #14 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025 H2 #23 H31 #20 2.466 0.062 0.206 -0.145 2.227 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM 3-((5-METHYL-1,3,4-THIADIAZOL-2-YL)-THIOMETHYL)-8-OX 981051406 New Structure Name/Conformational Index: BODKOU 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 16 DOMAIN 2 contains atoms 17 to 37 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 19 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C10 #1 CR S11 #2 S C12 #3 C=N S13 #4 S C14 #5 CR N15 #6 NR N16 #7 N=C C17 #8 CR H8 #9 HC H9 #10 HC H10 #11 HC H13 #12 HC H14 #13 HC H15 #14 HC H1 #15 HC H2 #16 HNR N26 #17 N5B C27 #18 C5A S28 #19 STHI C29 #20 C5A N30 #21 NC=N N18 #22 NC=O C19 #23 C=ON O20 #24 O=CN C21 #25 C=N N22 #26 N=C O23 #27 OR H16 #28 HNCO H17 #29 HNCO H18 #30 HC H19 #31 HC H20 #32 HC H24 #33 HNCN H25 #34 HNCN C24 #35 CR C25 #36 C5B H3 #37 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C10 #1 1 S11 #2 15 C12 #3 3 S13 #4 15 C14 #5 1 N15 #6 8 N16 #7 9 C17 #8 1 H8 #9 5 H9 #10 5 H10 #11 5 H13 #12 5 H14 #13 5 H15 #14 5 H1 #15 5 H2 #16 23 N26 #17 66 C27 #18 63 S28 #19 44 C29 #20 63 N30 #21 40 N18 #22 10 C19 #23 3 O20 #24 7 C21 #25 3 N22 #26 9 O23 #27 6 H16 #28 28 H17 #29 28 H18 #30 5 H19 #31 5 H20 #32 5 H24 #33 28 H25 #34 28 C24 #35 1 C25 #36 64 H3 #37 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C10 #1 0.000 S11 #2 0.000 C12 #3 0.000 S13 #4 0.000 C14 #5 0.000 N15 #6 0.000 N16 #7 0.000 C17 #8 0.000 H8 #9 0.000 H9 #10 0.000 H10 #11 0.000 H13 #12 0.000 H14 #13 0.000 H15 #14 0.000 H1 #15 0.000 H2 #16 0.000 N26 #17 0.000 C27 #18 0.000 S28 #19 0.000 C29 #20 0.000 N30 #21 0.000 N18 #22 0.000 C19 #23 0.000 O20 #24 0.000 C21 #25 0.000 N22 #26 0.000 O23 #27 0.000 H16 #28 0.000 H17 #29 0.000 H18 #30 0.000 H19 #31 0.000 H20 #32 0.000 H24 #33 0.000 H25 #34 0.000 C24 #35 0.000 C25 #36 0.000 H3 #37 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C10 #1 0.230 S11 #2 -0.371 C12 #3 0.732 S13 #4 -0.371 C14 #5 0.500 N15 #6 -0.577 N16 #7 -0.503 C17 #8 0.000 H8 #9 0.000 H9 #10 0.000 H10 #11 0.000 H13 #12 0.000 H14 #13 0.000 H15 #14 0.000 H1 #15 0.000 H2 #16 0.360 N26 #17 -0.565 C27 #18 0.462 S28 #19 -0.080 C29 #20 -0.110 N30 #21 -0.884 N18 #22 -0.800 C19 #23 0.630 O20 #24 -0.570 C21 #25 0.536 N22 #26 -0.513 O23 #27 -0.217 H16 #28 0.370 H17 #29 0.370 H18 #30 0.000 H19 #31 0.000 H20 #32 0.000 H24 #33 0.400 H25 #34 0.400 C24 #35 0.280 C25 #36 0.141 H3 #37 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 23.36917 Bond Stretching 1.93877 Angle Bending 13.43465 Out-of-Plane Bending -2.23423 Stretch-Bend 0.51517 Bond Torsion Rotatable Bonds 2.26007 Ring Bonds 5.73467 Total Torsion 7.99474 Nonbonded vdW Repulsion 36.25711 vdW Attraction -27.47075 Net vdW 8.78636 Electrostatic -7.06628 RMS gradient = 2.41E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C10 #1 S11 #2 1 15 0 1.803 1.805 -0.002 0.001 2.893 C10 #1 H8 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #1 H9 #10 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #1 H10 #11 1 5 0 1.093 1.093 0.000 0.000 4.766 S11 #2 C12 #3 15 3 0 1.732 1.748 -0.016 0.065 3.536 C12 #3 S13 #4 3 15 0 1.742 1.748 -0.006 0.008 3.536 C12 #3 N16 #7 3 9 0 1.301 1.290 0.011 0.089 10.077 S13 #4 C14 #5 15 1 0 1.812 1.805 0.007 0.009 2.893 C14 #5 N15 #6 1 8 0 1.464 1.451 0.013 0.059 5.084 C14 #5 C17 #8 1 1 0 1.519 1.508 0.011 0.035 4.258 C14 #5 H1 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 N15 #6 N16 #7 8 9 0 1.366 1.342 0.024 0.183 4.581 N15 #6 H2 #16 8 23 0 1.022 1.019 0.003 0.004 6.490 C17 #8 H13 #12 1 5 0 1.096 1.093 0.003 0.003 4.766 C17 #8 H14 #13 1 5 0 1.096 1.093 0.003 0.003 4.766 C17 #8 H15 #14 1 5 0 1.096 1.093 0.003 0.004 4.766 N26 #17 C27 #18 66 63 0 1.307 1.313 -0.006 0.018 8.326 N26 #17 C25 #36 66 64 0 1.398 1.369 0.029 0.259 4.456 C27 #18 S28 #19 63 44 0 1.713 1.717 -0.004 0.004 3.589 C27 #18 N30 #21 63 40 0 1.343 1.348 -0.005 0.013 6.733 S28 #19 C29 #20 44 63 0 1.713 1.717 -0.004 0.004 3.589 C29 #20 C25 #36 63 64 0 1.385 1.377 0.008 0.030 7.118 C29 #20 H3 #37 63 5 0 1.081 1.080 0.001 0.001 5.531 N30 #21 H24 #33 40 28 0 1.014 1.018 -0.004 0.007 6.576 N30 #21 H25 #34 40 28 0 1.012 1.018 -0.006 0.016 6.576 N18 #22 C19 #23 10 3 0 1.371 1.369 0.002 0.003 5.829 N18 #22 H16 #28 10 28 0 1.014 1.015 -0.001 0.001 6.663 N18 #22 H17 #29 10 28 0 1.023 1.015 0.008 0.029 6.663 C19 #23 O20 #24 3 7 0 1.221 1.222 -0.001 0.001 12.950 C19 #23 C21 #25 3 3 1 1.529 1.489 0.040 0.473 4.418 C21 #25 N22 #26 3 9 0 1.306 1.290 0.016 0.174 10.077 C21 #25 C25 #36 3 64 1 1.465 1.431 0.034 0.409 5.288 N22 #26 O23 #27 9 6 0 1.403 1.395 0.008 0.020 4.491 O23 #27 C24 #35 6 1 0 1.424 1.418 0.006 0.012 5.047 H18 #30 C24 #35 5 1 0 1.094 1.093 0.001 0.001 4.766 H19 #31 C24 #35 5 1 0 1.094 1.093 0.001 0.001 4.766 H20 #32 C24 #35 5 1 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.9388 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S11 C10 #1 H8 15 1 5 0 110.844 109.609 1.235 0.019 0.576 S11 C10 #1 H9 15 1 5 0 110.811 109.609 1.202 0.018 0.576 S11 C10 #1 H10 15 1 5 0 109.138 109.609 -0.471 0.003 0.576 H8 C10 #1 H9 5 1 5 0 109.461 108.836 0.625 0.004 0.516 H8 C10 #1 H10 5 1 5 0 108.294 108.836 -0.542 0.003 0.516 H9 C10 #1 H10 5 1 5 0 108.218 108.836 -0.618 0.004 0.516 C10 S11 #2 C12 1 15 3 0 99.920 97.326 2.594 0.192 1.325 S11 C12 #3 S13 15 3 15 0 118.176 115.620 2.556 0.156 1.109 S11 C12 #3 N16 15 3 9 0 124.131 119.679 4.452 0.436 1.036 S13 C12 #3 N16 15 3 9 0 117.634 119.679 -2.045 0.096 1.036 C12 S13 #4 C14 3 15 1 0 88.513 97.326 -8.813 2.395 1.325 S13 C14 #5 N15 15 1 8 0 105.415 112.356 -6.941 1.240 1.120 S13 C14 #5 C17 15 1 1 0 111.353 107.397 3.956 0.248 0.743 S13 C14 #5 H1 15 1 5 0 108.365 109.609 -1.244 0.020 0.576 N15 C14 #5 C17 8 1 1 0 110.717 108.290 2.427 0.099 0.777 N15 C14 #5 H1 8 1 5 0 109.979 110.297 -0.318 0.001 0.653 C17 C14 #5 H1 1 1 5 0 110.851 110.549 0.302 0.001 0.636 C14 N15 #6 N16 1 8 9 0 115.507 114.240 1.267 0.041 1.182 C14 N15 #6 H2 1 8 23 0 111.377 109.062 2.315 0.088 0.763 N16 N15 #6 H2 9 8 23 0 112.118 108.864 3.254 0.189 0.832 C12 N16 #7 N15 3 9 8 0 111.013 108.822 2.191 0.144 1.386 C14 C17 #8 H13 1 1 5 0 111.067 110.549 0.518 0.004 0.636 C14 C17 #8 H14 1 1 5 0 110.574 110.549 0.025 0.000 0.636 C14 C17 #8 H15 1 1 5 0 112.147 110.549 1.598 0.035 0.636 H13 C17 #8 H14 5 1 5 0 107.359 108.836 -1.477 0.025 0.516 H13 C17 #8 H15 5 1 5 0 108.031 108.836 -0.805 0.007 0.516 H14 C17 #8 H15 5 1 5 0 107.463 108.836 -1.373 0.022 0.516 C27 N26 #17 C25 63 66 64 0 110.866 103.779 7.087 1.262 1.206 N26 C27 #18 S28 66 63 44 0 115.409 114.516 0.893 0.015 0.854 N26 C27 #18 N30 66 63 40 0 123.032 130.926 -7.894 1.355 0.940 S28 C27 #18 N30 44 63 40 0 121.549 125.881 -4.332 0.400 0.943 C27 S28 #19 C29 63 44 63 0 89.711 88.495 1.216 0.063 1.962 S28 C29 #20 C25 44 63 64 0 110.494 108.480 2.014 0.075 0.853 S28 C29 #20 H3 44 63 5 0 120.497 126.141 -5.644 0.285 0.393 C25 C29 #20 H3 64 63 5 0 129.007 131.721 -2.714 0.095 0.577 C27 N30 #21 H24 63 40 28 0 114.664 116.188 -1.524 0.034 0.670 C27 N30 #21 H25 63 40 28 0 117.377 116.188 1.189 0.021 0.670 H24 N30 #21 H25 28 40 28 0 113.922 109.160 4.762 0.269 0.560 C19 N18 #22 H16 3 10 28 0 116.274 120.277 -4.003 0.208 0.575 C19 N18 #22 H17 3 10 28 0 114.841 120.277 -5.436 0.387 0.575 H16 N18 #22 H17 28 10 28 0 115.011 115.630 -0.619 0.004 0.435 N18 C19 #23 O20 10 3 7 0 123.638 127.152 -3.514 0.252 0.907 N18 C19 #23 C21 10 3 3 1 115.115 110.421 4.694 0.527 1.129 O20 C19 #23 C21 7 3 3 1 121.233 117.024 4.209 0.346 0.919 C19 C21 #25 N22 3 3 9 1 122.139 115.704 6.435 0.910 1.050 C19 C21 #25 C25 3 3 64 2 120.000 118.840 1.160 0.026 0.880 N22 C21 #25 C25 9 3 64 1 117.849 117.060 0.789 0.014 1.053 C21 N22 #26 O23 3 9 6 0 112.621 106.872 5.749 1.098 1.579 N22 O23 #27 C24 9 6 1 0 108.156 106.496 1.660 0.097 1.628 O23 C24 #35 H18 6 1 5 0 110.243 108.577 1.666 0.047 0.781 O23 C24 #35 H19 6 1 5 0 110.244 108.577 1.667 0.047 0.781 O23 C24 #35 H20 6 1 5 0 108.360 108.577 -0.217 0.001 0.781 H18 C24 #35 H19 5 1 5 0 110.264 108.836 1.428 0.023 0.516 H18 C24 #35 H20 5 1 5 0 108.852 108.836 0.016 0.000 0.516 H19 C24 #35 H20 5 1 5 0 108.829 108.836 -0.007 0.000 0.516 N26 C25 #36 C29 66 64 63 0 113.506 111.621 1.885 0.080 1.038 N26 C25 #36 C21 66 64 3 1 121.459 121.821 -0.362 0.003 0.949 C29 C25 #36 C21 63 64 3 1 125.033 124.890 0.143 0.000 0.828 TOTAL ANGLE STRAIN ENERGY = 13.4346 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S11 C10 #1 H8 15 1 5 0 110.844 1.235 -0.002 -0.002 0.255 H8 C10 #1 S11 5 1 15 0 110.844 1.235 0.000 0.000 0.018 S11 C10 #1 H9 15 1 5 0 110.811 1.202 -0.002 -0.002 0.255 H9 C10 #1 S11 5 1 15 0 110.811 1.202 0.000 0.000 0.018 S11 C10 #1 H10 15 1 5 0 109.138 -0.471 -0.002 0.001 0.255 H10 C10 #1 S11 5 1 15 0 109.138 -0.471 0.000 0.000 0.018 H8 C10 #1 H9 5 1 5 0 109.461 0.625 0.000 0.000 0.115 H9 C10 #1 H8 5 1 5 0 109.461 0.625 0.000 0.000 0.115 H8 C10 #1 H10 5 1 5 0 108.294 -0.542 0.000 0.000 0.115 H10 C10 #1 H8 5 1 5 0 108.294 -0.542 0.000 0.000 0.115 H9 C10 #1 H10 5 1 5 0 108.218 -0.618 0.000 0.000 0.115 H10 C10 #1 H9 5 1 5 0 108.218 -0.618 0.000 0.000 0.115 C10 S11 #2 C12 1 15 3 0 99.920 2.594 -0.002 -0.004 0.300 C12 S11 #2 C10 3 15 1 0 99.920 2.594 -0.016 -0.031 0.300 S11 C12 #3 S13 15 3 15 0 118.176 2.556 -0.016 -0.050 0.500 S13 C12 #3 S11 15 3 15 0 118.176 2.556 -0.006 -0.018 0.500 S11 C12 #3 N16 15 3 9 0 124.131 4.452 -0.016 -0.088 0.500 N16 C12 #3 S11 9 3 15 0 124.131 4.452 0.011 0.038 0.300 S13 C12 #3 N16 15 3 9 0 117.634 -2.045 -0.006 0.015 0.500 N16 C12 #3 S13 9 3 15 0 117.634 -2.045 0.011 -0.017 0.300 C12 S13 #4 C14 3 15 1 0 88.513 -8.813 -0.006 0.038 0.300 C14 S13 #4 C12 1 15 3 0 88.513 -8.813 0.007 -0.044 0.300 S13 C14 #5 N15 15 1 8 0 105.415 -6.941 0.007 -0.058 0.500 N15 C14 #5 S13 8 1 15 0 105.415 -6.941 0.013 -0.067 0.300 S13 C14 #5 C17 15 1 1 0 111.353 3.956 0.007 0.014 0.217 C17 C14 #5 S13 1 1 15 0 111.353 3.956 0.011 0.015 0.139 S13 C14 #5 H1 15 1 5 0 108.365 -1.244 0.007 -0.005 0.255 H1 C14 #5 S13 5 1 15 0 108.365 -1.244 0.002 0.000 0.018 N15 C14 #5 C17 8 1 1 0 110.717 2.427 0.013 0.022 0.282 C17 C14 #5 N15 1 1 8 0 110.717 2.427 0.011 0.009 0.136 N15 C14 #5 H1 8 1 5 0 109.979 -0.318 0.013 -0.004 0.358 H1 C14 #5 N15 5 1 8 0 109.979 -0.318 0.002 0.000 0.027 C17 C14 #5 H1 1 1 5 0 110.851 0.302 0.011 0.002 0.227 H1 C14 #5 C17 5 1 1 0 110.851 0.302 0.002 0.000 0.070 C14 N15 #6 N16 1 8 9 0 115.507 1.267 0.013 0.012 0.300 N16 N15 #6 C14 9 8 1 0 115.507 1.267 0.024 0.023 0.300 C14 N15 #6 H2 1 8 23 0 111.377 2.315 0.013 0.023 0.309 H2 N15 #6 C14 23 8 1 0 111.377 2.315 0.003 0.002 0.135 N16 N15 #6 H2 9 8 23 0 112.118 3.254 0.024 0.059 0.300 H2 N15 #6 N16 23 8 9 0 112.118 3.254 0.003 0.002 0.100 C12 N16 #7 N15 3 9 8 0 111.013 2.191 0.011 0.018 0.300 N15 N16 #7 C12 8 9 3 0 111.013 2.191 0.024 0.040 0.300 C14 C17 #8 H13 1 1 5 0 111.067 0.518 0.011 0.003 0.227 H13 C17 #8 C14 5 1 1 0 111.067 0.518 0.003 0.000 0.070 C14 C17 #8 H14 1 1 5 0 110.574 0.025 0.011 0.000 0.227 H14 C17 #8 C14 5 1 1 0 110.574 0.025 0.003 0.000 0.070 C14 C17 #8 H15 1 1 5 0 112.147 1.598 0.011 0.010 0.227 H15 C17 #8 C14 5 1 1 0 112.147 1.598 0.003 0.001 0.070 H13 C17 #8 H14 5 1 5 0 107.359 -1.477 0.003 -0.001 0.115 H14 C17 #8 H13 5 1 5 0 107.359 -1.477 0.003 -0.001 0.115 H13 C17 #8 H15 5 1 5 0 108.031 -0.805 0.003 -0.001 0.115 H15 C17 #8 H13 5 1 5 0 108.031 -0.805 0.003 -0.001 0.115 H14 C17 #8 H15 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115 H15 C17 #8 H14 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115 C27 N26 #17 C25 63 66 64 0 110.866 7.087 -0.006 -0.021 0.213 C25 N26 #17 C27 64 66 63 0 110.866 7.087 0.029 -0.090 -0.173 N26 C27 #18 S28 66 63 44 0 115.409 0.893 -0.006 -0.005 0.365 S28 C27 #18 N26 44 63 66 0 115.409 0.893 -0.004 -0.005 0.542 N26 C27 #18 N30 66 63 40 0 123.032 -7.894 -0.006 0.033 0.300 N30 C27 #18 N26 40 63 66 0 123.032 -7.894 -0.005 0.031 0.300 S28 C27 #18 N30 44 63 40 0 121.549 -4.332 -0.004 0.020 0.500 N30 C27 #18 S28 40 63 44 0 121.549 -4.332 -0.005 0.017 0.300 C27 S28 #19 C29 63 44 63 0 89.711 1.216 -0.004 -0.007 0.591 C29 S28 #19 C27 63 44 63 0 89.711 1.216 -0.004 -0.007 0.591 S28 C29 #20 C25 44 63 64 0 110.494 2.014 -0.004 -0.011 0.581 C25 C29 #20 S28 64 63 44 0 110.494 2.014 0.008 0.017 0.426 S28 C29 #20 H3 44 63 5 0 120.497 -5.644 -0.004 0.024 0.446 H3 C29 #20 S28 5 63 44 0 120.497 -5.644 0.001 0.000 -0.015 C25 C29 #20 H3 64 63 5 0 129.007 -2.714 0.008 -0.019 0.370 H3 C29 #20 C25 5 63 64 0 129.007 -2.714 0.001 0.000 0.055 C27 N30 #21 H24 63 40 28 0 114.664 -1.524 -0.005 0.006 0.300 H24 N30 #21 C27 28 40 63 0 114.664 -1.524 -0.004 0.001 0.100 C27 N30 #21 H25 63 40 28 0 117.377 1.189 -0.005 -0.005 0.300 H25 N30 #21 C27 28 40 63 0 117.377 1.189 -0.006 -0.002 0.100 H24 N30 #21 H25 28 40 28 0 113.922 4.762 -0.004 -0.004 0.094 H25 N30 #21 H24 28 40 28 0 113.922 4.762 -0.006 -0.007 0.094 C19 N18 #22 H16 3 10 28 0 116.274 -4.003 0.002 -0.003 0.137 H16 N18 #22 C19 28 10 3 0 116.274 -4.003 -0.001 0.001 0.066 C19 N18 #22 H17 3 10 28 0 114.841 -5.436 0.002 -0.005 0.137 H17 N18 #22 C19 28 10 3 0 114.841 -5.436 0.008 -0.007 0.066 H16 N18 #22 H17 28 10 28 0 115.011 -0.619 -0.001 0.000 0.081 H17 N18 #22 H16 28 10 28 0 115.011 -0.619 0.008 -0.001 0.081 N18 C19 #23 O20 10 3 7 0 123.638 -3.514 0.002 -0.008 0.353 O20 C19 #23 N18 7 3 10 0 123.638 -3.514 -0.001 0.007 0.771 N18 C19 #23 C21 10 3 3 1 115.115 4.694 0.002 0.009 0.300 C21 C19 #23 N18 3 3 10 1 115.115 4.694 0.040 0.142 0.300 O20 C19 #23 C21 7 3 3 1 121.233 4.209 -0.001 -0.010 0.866 C21 C19 #23 O20 3 3 7 1 121.233 4.209 0.040 -0.039 -0.093 C19 C21 #25 N22 3 3 9 1 122.139 6.435 0.040 0.195 0.300 N22 C21 #25 C19 9 3 3 1 122.139 6.435 0.016 0.076 0.300 C19 C21 #25 C25 3 3 64 3 120.000 1.160 0.040 0.035 0.300 C25 C21 #25 C19 64 3 3 3 120.000 1.160 0.034 0.030 0.300 N22 C21 #25 C25 9 3 64 2 117.849 0.789 0.016 0.009 0.300 C25 C21 #25 N22 64 3 9 2 117.849 0.789 0.034 0.020 0.300 C21 N22 #26 O23 3 9 6 0 112.621 5.749 0.016 0.068 0.300 O23 N22 #26 C21 6 9 3 0 112.621 5.749 0.008 0.035 0.300 N22 O23 #27 C24 9 6 1 0 108.156 1.660 0.008 0.010 0.300 C24 O23 #27 N22 1 6 9 0 108.156 1.660 0.006 0.007 0.300 O23 C24 #35 H18 6 1 5 0 110.243 1.666 0.006 0.011 0.436 H18 C24 #35 O23 5 1 6 0 110.243 1.666 0.001 0.000 0.013 O23 C24 #35 H19 6 1 5 0 110.244 1.667 0.006 0.011 0.436 H19 C24 #35 O23 5 1 6 0 110.244 1.667 0.001 0.000 0.013 O23 C24 #35 H20 6 1 5 0 108.360 -0.217 0.006 -0.001 0.436 H20 C24 #35 O23 5 1 6 0 108.360 -0.217 0.000 0.000 0.013 H18 C24 #35 H19 5 1 5 0 110.264 1.428 0.001 0.001 0.115 H19 C24 #35 H18 5 1 5 0 110.264 1.428 0.001 0.001 0.115 H18 C24 #35 H20 5 1 5 0 108.852 0.016 0.001 0.000 0.115 H20 C24 #35 H18 5 1 5 0 108.852 0.016 0.000 0.000 0.115 H19 C24 #35 H20 5 1 5 0 108.829 -0.007 0.001 0.000 0.115 H20 C24 #35 H19 5 1 5 0 108.829 -0.007 0.000 0.000 0.115 N26 C25 #36 C29 66 64 63 0 113.506 1.885 0.029 0.011 0.078 C29 C25 #36 N26 63 64 66 0 113.506 1.885 0.008 0.006 0.171 N26 C25 #36 C21 66 64 3 1 121.459 -0.362 0.029 -0.008 0.300 C21 C25 #36 N26 3 64 66 1 121.459 -0.362 0.034 -0.009 0.300 C29 C25 #36 C21 63 64 3 1 125.033 0.143 0.008 0.001 0.300 C21 C25 #36 C29 3 64 63 1 125.033 0.143 0.034 0.004 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5152 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S11 C12 S13 N16 #7 15 3 15 9 -2.358 0.016 0.130 S11 C12 N16 S13 #4 15 3 9 15 2.512 0.018 0.130 S13 C12 N16 S11 #2 15 3 9 15 -2.346 0.016 0.130 C14 N15 N16 H2 #16 1 8 9 23 46.017 0.000 0.000 C14 N15 H2 N16 #7 1 8 23 9 -44.218 0.000 0.000 N16 N15 H2 C14 #5 9 8 23 1 44.507 0.000 0.000 N26 C27 S28 N30 #21 66 63 44 40 0.959 0.001 0.050 N26 C27 N30 S28 #19 66 63 40 44 -1.034 0.001 0.050 S28 C27 N30 N26 #17 44 63 40 66 1.017 0.001 0.050 S28 C29 C25 H3 #37 44 63 64 5 -0.492 0.000 0.014 S28 C29 H3 C25 #36 44 63 5 64 0.535 0.000 0.014 C25 C29 H3 S28 #19 64 63 5 44 -0.593 0.000 0.014 C27 N30 H24 H25 #34 63 40 28 28 -36.657 -0.206 -0.007 C27 N30 H25 H24 #33 63 40 28 28 37.661 -0.218 -0.007 H24 N30 H25 C27 #18 28 40 28 63 -36.409 -0.203 -0.007 C19 N18 H16 H17 #29 3 10 28 28 -37.027 -0.571 -0.019 C19 N18 H17 H16 #28 3 10 28 28 36.515 -0.555 -0.019 H16 N18 H17 C19 #23 28 10 28 3 -36.573 -0.557 -0.019 N18 C19 O20 C21 #25 10 3 7 3 1.226 0.004 0.130 N18 C19 C21 O20 #24 10 3 3 7 -1.127 0.004 0.130 O20 C19 C21 N18 #22 7 3 3 10 1.194 0.004 0.130 C19 C21 N22 C25 #36 3 3 9 64 -1.157 0.004 0.130 C19 C21 C25 N22 #26 3 3 64 9 1.131 0.004 0.130 N22 C21 C25 C19 #23 9 3 64 3 -1.108 0.003 0.130 N26 C25 C29 C21 #25 66 64 63 3 -0.435 0.000 0.040 N26 C25 C21 C29 #20 66 64 3 63 0.467 0.000 0.040 C29 C25 C21 N26 #17 63 64 3 66 -0.487 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.2342 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C10 S11 #2 C12 #3 S13 1 15 3 15 0 157.607 0.207 0.000 1.423 0.000 C10 S11 #2 C12 #3 N16 1 15 3 9 0 -25.243 0.259 0.000 1.423 0.000 S11 C12 #3 S13 #4 C14 15 3 15 1 0 172.689 0.023 0.000 1.423 0.000 S11 C12 #3 N16 #7 N15 15 3 9 8 0 179.442 0.002 0.000 16.000 0.000 C12 S11 #2 C10 #1 H8 3 15 1 5 0 -57.419 0.002 0.000 0.000 0.400 C12 S11 #2 C10 #1 H9 3 15 1 5 0 64.323 0.005 0.000 0.000 0.400 C12 S11 #2 C10 #1 H10 3 15 1 5 0 -176.605 0.003 0.000 0.000 0.400 C12 S13 #4 C14 #5 N15 3 15 1 8 5 10.273 0.312 0.000 0.000 0.336 C12 S13 #4 C14 #5 C17 3 15 1 1 0 130.392 0.371 0.000 0.000 0.400 C12 S13 #4 C14 #5 H1 3 15 1 5 0 -107.436 0.358 0.000 0.000 0.400 C12 N16 #7 N15 #6 C14 3 9 8 1 5 12.455 0.167 0.000 3.600 0.000 C12 N16 #7 N15 #6 H2 3 9 8 23 0 141.496 1.395 0.000 3.600 0.000 S13 C12 #3 N16 #7 N15 15 3 9 8 0 -3.393 0.056 0.000 16.000 0.000 S13 C14 #5 N15 #6 N16 15 1 8 9 5 -15.089 0.253 0.000 0.000 0.297 S13 C14 #5 N15 #6 H2 15 1 8 23 0 -144.492 0.220 0.000 -0.300 0.500 S13 C14 #5 C17 #8 H13 15 1 1 5 0 62.447 0.330 1.142 -0.644 0.367 S13 C14 #5 C17 #8 H14 15 1 1 5 0 -178.468 0.000 1.142 -0.644 0.367 S13 C14 #5 C17 #8 H15 15 1 1 5 0 -58.545 0.401 1.142 -0.644 0.367 C14 S13 #4 C12 #3 N16 1 15 3 9 5 -4.648 0.009 0.000 1.423 0.000 N15 C14 #5 C17 #8 H13 8 1 1 5 0 179.383 0.000 -0.744 -1.235 0.337 N15 C14 #5 C17 #8 H14 8 1 1 5 0 -61.532 -1.503 -0.744 -1.235 0.337 N15 C14 #5 C17 #8 H15 8 1 1 5 0 58.392 -1.462 -0.744 -1.235 0.337 N16 N15 #6 C14 #5 C17 9 8 1 1 0 -135.627 0.274 0.000 -0.300 0.500 N16 N15 #6 C14 #5 H1 9 8 1 5 0 101.526 0.104 0.000 -0.300 0.500 C17 C14 #5 N15 #6 H2 1 1 8 23 0 94.971 0.301 -0.428 0.323 0.280 H13 C17 #8 C14 #5 H1 5 1 1 5 0 -58.277 -0.785 0.284 -1.386 0.314 H14 C17 #8 C14 #5 H1 5 1 1 5 0 60.808 -0.845 0.284 -1.386 0.314 H15 C17 #8 C14 #5 H1 5 1 1 5 0 -179.268 0.000 0.284 -1.386 0.314 H1 C14 #5 N15 #6 H2 5 1 8 23 0 -27.877 -0.041 -0.152 -0.440 0.357 N26 C27 #18 S28 #19 C29 66 63 44 63 0 1.022 0.002 0.000 7.000 0.000 N26 C27 #18 N30 #21 H24 66 63 40 28 0 16.808 0.301 0.000 3.600 0.000 N26 C27 #18 N30 #21 H25 66 63 40 28 0 154.562 0.664 0.000 3.600 0.000 N26 C25 #36 C29 #20 S28 66 64 63 44 0 -0.202 0.000 0.000 7.000 0.000 N26 C25 #36 C29 #20 H3 66 64 63 5 0 -179.569 0.000 0.000 7.000 0.000 N26 C25 #36 C21 #25 C19 66 64 3 3 1 -174.684 0.021 0.000 2.500 0.000 N26 C25 #36 C21 #25 N22 66 64 3 9 1 4.037 0.012 0.000 2.500 0.000 C27 N26 #17 C25 #36 C29 63 66 64 63 0 0.950 0.002 0.000 7.000 0.000 C27 N26 #17 C25 #36 C21 63 66 64 3 0 -179.560 0.000 0.000 7.000 0.000 C27 S28 #19 C29 #20 C25 63 44 63 64 0 -0.418 0.000 0.000 7.000 0.000 C27 S28 #19 C29 #20 H3 63 44 63 5 0 179.011 0.002 0.000 7.000 0.000 S28 C27 #18 N26 #17 C25 44 63 66 64 0 -1.300 0.004 0.000 7.000 0.000 S28 C27 #18 N30 #21 H24 44 63 40 28 0 -161.979 0.345 0.000 3.600 0.000 S28 C27 #18 N30 #21 H25 44 63 40 28 0 -24.226 0.606 0.000 3.600 0.000 S28 C29 #20 C25 #36 C21 44 63 64 3 0 -179.672 0.000 0.000 7.000 0.000 C29 S28 #19 C27 #18 N30 63 44 63 40 0 179.896 0.000 0.000 7.000 0.000 C29 C25 #36 C21 #25 C19 63 64 3 3 1 4.746 0.017 0.000 2.500 0.000 C29 C25 #36 C21 #25 N22 63 64 3 9 1 -176.533 0.009 0.000 2.500 0.000 N30 C27 #18 N26 #17 C25 40 63 66 64 0 179.845 0.000 0.000 7.000 0.000 N18 C19 #23 C21 #25 N22 10 3 3 9 1 -58.353 0.435 0.000 0.600 0.000 N18 C19 #23 C21 #25 C25 10 3 3 64 1 120.312 0.447 0.000 0.600 0.000 C19 C21 #25 N22 #26 O23 3 3 9 6 0 -2.454 0.029 0.000 16.000 0.000 O20 C19 #23 N18 #22 H16 7 3 10 28 0 -157.219 0.659 1.435 4.975 -0.454 O20 C19 #23 N18 #22 H17 7 3 10 28 0 -18.792 1.560 1.435 4.975 -0.454 O20 C19 #23 C21 #25 N22 7 3 3 9 1 122.966 0.422 0.000 0.600 0.000 O20 C19 #23 C21 #25 C25 7 3 3 64 1 -58.370 0.435 0.000 0.600 0.000 C21 C19 #23 N18 #22 H16 3 3 10 28 2 24.136 1.003 0.000 6.000 0.000 C21 C19 #23 N18 #22 H17 3 3 10 28 2 162.562 0.539 0.000 6.000 0.000 C21 N22 #26 O23 #27 C24 3 9 6 1 0 -173.068 0.052 0.000 3.600 0.000 C21 C25 #36 C29 #20 H3 3 64 63 5 0 0.962 0.002 0.000 7.000 0.000 N22 O23 #27 C24 #35 H18 9 6 1 5 0 -61.089 0.000 0.000 0.000 0.200 N22 O23 #27 C24 #35 H19 9 6 1 5 0 60.879 0.000 0.000 0.000 0.200 N22 O23 #27 C24 #35 H20 9 6 1 5 0 179.881 0.000 0.000 0.000 0.200 O23 N22 #26 C21 #25 C25 6 9 3 64 0 178.854 0.006 0.000 16.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.9947 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 3.980 8.786 36.257 -27.471 -7.066 2.260 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S13 #4 C10 #1 4.332 -0.122 0.081 -0.203 -4.850 4.180 0.128 C14 #5 S11 #2 4.173 -0.128 0.131 -0.259 -10.940 4.180 0.128 N15 #6 C10 #1 4.254 -0.061 0.030 -0.091 -10.239 3.984 0.070 N15 #6 S11 #2 3.870 -0.077 0.393 -0.470 13.602 4.215 0.134 N16 #7 C10 #1 2.923 0.973 1.823 -0.849 -9.692 3.867 0.069 C17 #8 C12 #3 3.689 -0.050 0.166 -0.216 0.000 3.961 0.068 C17 #8 N16 #7 3.570 -0.045 0.189 -0.233 0.000 3.867 0.069 H8 #9 C12 #3 2.877 0.194 0.443 -0.249 0.000 3.633 0.027 H8 #9 S13 #4 4.392 -0.032 0.010 -0.043 0.000 3.929 0.044 H8 #9 N16 #7 2.943 0.060 0.249 -0.189 0.000 3.489 0.031 H9 #10 C12 #3 2.940 0.133 0.350 -0.217 0.000 3.633 0.027 H9 #10 N16 #7 2.753 0.233 0.522 -0.290 0.000 3.489 0.031 H10 #11 C12 #3 3.681 -0.027 0.023 -0.050 0.000 3.633 0.027 H13 #12 S13 #4 2.985 0.582 1.109 -0.527 0.000 3.929 0.044 H13 #12 N15 #6 3.410 -0.020 0.069 -0.089 0.000 3.667 0.028 H14 #13 S13 #4 3.733 -0.039 0.085 -0.124 0.000 3.929 0.044 H14 #13 N15 #6 2.730 0.475 0.850 -0.374 0.000 3.667 0.028 H15 #14 C12 #3 3.723 -0.027 0.020 -0.047 0.000 3.633 0.027 H15 #14 S13 #4 2.968 0.631 1.180 -0.548 0.000 3.929 0.044 H15 #14 N15 #6 2.729 0.477 0.851 -0.375 0.000 3.667 0.028 H15 #14 N16 #7 3.645 -0.029 0.018 -0.047 0.000 3.489 0.031 H1 #15 C12 #3 3.107 0.035 0.187 -0.152 0.000 3.633 0.027 H1 #15 N16 #7 2.995 0.035 0.203 -0.168 0.000 3.489 0.031 H1 #15 H13 #12 2.509 0.040 0.170 -0.129 0.000 2.970 0.022 H1 #15 H14 #13 2.517 0.037 0.163 -0.127 0.000 2.970 0.022 H1 #15 H15 #14 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022 H2 #16 C12 #3 3.015 -0.017 0.101 -0.118 21.414 3.299 0.033 H2 #16 C17 #8 2.965 -0.012 0.115 -0.127 0.000 3.276 0.033 H2 #16 H14 #13 2.891 -0.020 0.013 -0.034 0.000 2.792 0.021 H2 #16 H1 #15 2.263 0.100 0.265 -0.166 0.000 2.792 0.021 N30 #21 C29 #20 3.736 -0.042 0.190 -0.232 6.396 4.055 0.068 N18 #22 C10 #1 4.122 -0.064 0.036 -0.100 -14.645 3.914 0.070 N18 #22 S11 #2 4.695 -0.091 0.027 -0.118 20.771 4.162 0.130 N18 #22 C12 #3 3.709 -0.058 0.148 -0.206 -51.725 3.938 0.070 N18 #22 S13 #4 4.530 -0.106 0.043 -0.149 21.518 4.162 0.130 N18 #22 C14 #5 4.064 -0.066 0.043 -0.109 -32.288 3.914 0.070 N18 #22 N15 #6 3.056 0.760 1.533 -0.773 49.357 3.962 0.072 N18 #22 N16 #7 3.025 0.555 1.233 -0.678 43.460 3.841 0.072 N18 #22 C17 #8 4.153 -0.062 0.032 -0.095 0.000 3.914 0.070 N18 #22 H8 #9 3.278 -0.018 0.085 -0.102 0.000 3.563 0.030 N18 #22 H15 #14 3.509 -0.030 0.036 -0.066 0.000 3.563 0.030 N18 #22 C29 #20 4.049 -0.068 0.069 -0.137 7.129 4.055 0.068 C19 #23 C10 #1 4.296 -0.056 0.024 -0.080 11.072 3.961 0.068 C19 #23 S11 #2 4.702 -0.093 0.029 -0.123 -16.332 4.198 0.129 C19 #23 C12 #3 3.937 -0.068 0.079 -0.146 38.406 3.984 0.068 C19 #23 S13 #4 4.507 -0.111 0.052 -0.163 -17.033 4.198 0.129 C19 #23 C14 #5 4.453 -0.048 0.015 -0.063 23.230 3.961 0.068 C19 #23 N15 #6 3.807 -0.062 0.133 -0.195 -31.298 4.006 0.070 C19 #23 N16 #7 3.691 -0.060 0.135 -0.195 -28.130 3.892 0.069 C19 #23 C17 #8 4.350 -0.053 0.020 -0.073 0.000 3.961 0.068 C19 #23 H8 #9 3.327 -0.015 0.083 -0.097 0.000 3.633 0.027 C19 #23 H15 #14 3.466 -0.025 0.050 -0.075 0.000 3.633 0.027 C19 #23 N26 #17 3.883 -0.066 0.055 -0.120 -22.552 3.823 0.067 C19 #23 S28 #19 4.724 -0.091 0.028 -0.119 -3.506 4.198 0.129 C19 #23 C29 #20 3.032 1.230 2.166 -0.936 -5.600 4.095 0.067 O20 #24 C10 #1 3.744 -0.067 0.067 -0.134 -11.475 3.747 0.067 O20 #24 S11 #2 3.890 -0.106 0.182 -0.288 17.825 4.040 0.113 O20 #24 C12 #3 3.390 -0.013 0.252 -0.265 -40.282 3.776 0.066 O20 #24 S13 #4 3.892 -0.107 0.181 -0.287 17.813 4.040 0.113 O20 #24 C14 #5 4.325 -0.042 0.010 -0.052 -21.631 3.747 0.067 O20 #24 N15 #6 3.908 -0.065 0.048 -0.113 27.593 3.805 0.067 O20 #24 N16 #7 3.553 -0.070 0.103 -0.173 26.425 3.655 0.072 O20 #24 H8 #9 2.852 0.024 0.203 -0.180 0.000 3.280 0.036 O20 #24 H15 #14 3.554 -0.030 0.013 -0.043 0.000 3.280 0.036 O20 #24 S28 #19 4.824 -0.059 0.011 -0.070 3.107 4.040 0.113 O20 #24 C29 #20 3.144 0.340 0.847 -0.506 6.519 3.916 0.061 C21 #25 C27 #18 3.608 0.016 0.321 -0.305 16.864 4.095 0.067 C21 #25 S28 #19 3.981 -0.113 0.253 -0.366 -2.649 4.198 0.129 N22 #26 N26 #17 2.806 0.991 1.861 -0.870 25.288 3.709 0.071 N22 #26 C27 #18 4.095 -0.065 0.051 -0.117 -18.990 4.015 0.066 N22 #26 S28 #19 4.894 -0.069 0.013 -0.082 2.756 4.127 0.126 N22 #26 C29 #20 3.670 -0.034 0.205 -0.239 3.778 4.015 0.066 N22 #26 N18 #22 3.033 0.533 1.199 -0.666 33.158 3.841 0.072 N22 #26 O20 #24 3.425 -0.056 0.163 -0.219 20.958 3.655 0.072 O23 #27 N15 #6 4.417 -0.043 0.011 -0.054 9.308 3.827 0.069 O23 #27 C17 #8 3.878 -0.066 0.047 -0.113 0.000 3.771 0.068 O23 #27 H15 #14 2.984 -0.007 0.136 -0.143 0.000 3.325 0.035 O23 #27 N18 #22 2.790 1.195 2.147 -0.952 20.297 3.742 0.071 O23 #27 C19 #23 2.659 2.374 3.717 -1.343 -12.567 3.799 0.067 O23 #27 O20 #24 3.580 -0.075 0.063 -0.138 11.316 3.526 0.076 H16 #28 C21 #25 2.558 0.320 0.661 -0.341 18.939 3.299 0.033 H16 #28 O23 #27 2.300 -0.014 0.046 -0.060 -11.345 2.469 0.019 H17 #29 C10 #1 3.559 -0.027 0.011 -0.038 7.830 3.276 0.033 H17 #29 C12 #3 2.825 0.040 0.220 -0.180 31.282 3.299 0.033 H17 #29 C14 #5 3.282 -0.033 0.032 -0.065 18.438 3.276 0.033 H17 #29 N15 #6 2.144 0.086 0.222 -0.136 -32.316 2.657 0.017 H17 #29 N16 #7 2.014 0.139 0.307 -0.168 -29.943 2.561 0.018 H17 #29 H8 #9 2.924 -0.020 0.012 -0.031 0.000 2.792 0.021 H17 #29 H2 #16 2.715 -0.020 0.013 -0.034 15.999 2.614 0.022 H17 #29 O20 #24 2.499 -0.019 0.014 -0.033 -20.604 2.443 0.019 H17 #29 C21 #25 3.352 -0.032 0.027 -0.059 14.520 3.299 0.033 H18 #30 C21 #25 3.802 -0.025 0.015 -0.041 0.000 3.633 0.027 H18 #30 N22 #26 2.554 0.659 1.127 -0.469 0.000 3.489 0.031 H19 #31 C21 #25 3.732 -0.027 0.019 -0.046 0.000 3.633 0.027 H19 #31 N22 #26 2.553 0.664 1.134 -0.471 0.000 3.489 0.031 H20 #32 C17 #8 3.828 -0.025 0.013 -0.037 0.000 3.599 0.028 H20 #32 N22 #26 3.238 -0.022 0.080 -0.101 0.000 3.489 0.031 H24 #33 N26 #17 2.502 -0.018 0.017 -0.036 -22.066 2.494 0.018 H25 #34 S28 #19 2.804 -0.030 0.028 -0.058 -2.793 2.793 0.030 C24 #35 C17 #8 4.377 -0.051 0.017 -0.068 0.000 3.938 0.068 C24 #35 H15 #14 3.631 -0.028 0.025 -0.053 0.000 3.599 0.028 C24 #35 N18 #22 4.144 -0.063 0.033 -0.096 -17.735 3.914 0.070 C24 #35 C19 #23 4.076 -0.065 0.047 -0.112 14.196 3.961 0.068 C24 #35 C21 #25 3.470 0.028 0.349 -0.321 10.620 3.961 0.068 C24 #35 H16 #28 3.500 -0.029 0.014 -0.043 9.690 3.276 0.033 C25 #36 N30 #21 3.515 0.051 0.395 -0.344 -8.720 4.055 0.068 C25 #36 N18 #22 3.582 0.012 0.316 -0.305 -7.747 4.055 0.068 C25 #36 O20 #24 3.113 0.403 0.943 -0.540 -6.338 3.916 0.061 C25 #36 O23 #27 3.621 -0.038 0.179 -0.216 -2.079 3.936 0.063 C25 #36 C24 #35 4.659 -0.044 0.012 -0.055 2.788 4.075 0.067 H3 #37 N26 #17 3.374 -0.034 0.033 -0.066 -6.168 3.368 0.034 H3 #37 C27 #18 3.475 -0.013 0.074 -0.087 4.898 3.793 0.025 H3 #37 N18 #22 3.835 -0.025 0.011 -0.037 -10.258 3.563 0.030 H3 #37 C19 #23 2.860 0.213 0.472 -0.259 10.783 3.633 0.027 H3 #37 O20 #24 2.662 0.166 0.447 -0.281 -10.469 3.280 0.036 H3 #37 C21 #25 2.928 0.143 0.366 -0.223 6.723 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-BROMO-2-(2-PYRIDYLIMINOMETHYL)PHENOL 981051406 New Structure Name/Conformational Index: BSALAP01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR O1 #2 OC=C N1 #3 N=C N2 #4 NPYD C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 C=N C8 #12 CB C9 #13 CB C10 #14 CB C11 #15 CB C12 #16 CB H1 #17 HOCC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 O1 #2 6 N1 #3 9 N2 #4 38 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 3 C8 #12 37 C9 #13 37 C10 #14 37 C11 #15 37 C12 #16 37 H1 #17 29 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.111 O1 #2 -0.532 N1 #3 -0.629 N2 #4 -0.620 C1 #5 -0.150 C2 #6 0.111 C3 #7 -0.150 C4 #8 -0.150 C5 #9 0.083 C6 #10 0.086 C7 #11 0.304 C8 #12 0.489 C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 C12 #16 0.160 H1 #17 0.450 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.060 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 6.84069 Bond Stretching 2.08356 Angle Bending 3.69628 Out-of-Plane Bending 0.00928 Stretch-Bend 0.67161 Bond Torsion Rotatable Bonds 0.74195 Ring Bonds 0.02002 Total Torsion 0.76197 Nonbonded vdW Repulsion 66.65932 vdW Attraction -29.50836 Net vdW 37.15096 Electrostatic -37.53298 RMS gradient = 3.39E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C2 #6 13 37 0 1.891 1.891 0.000 0.000 3.031 O1 #2 C5 #9 6 37 0 1.368 1.376 -0.008 0.028 5.614 O1 #2 H1 #17 6 29 0 0.984 0.973 0.011 0.063 7.839 N1 #3 C7 #11 9 3 0 1.296 1.290 0.006 0.029 10.077 N1 #3 C8 #12 9 37 1 1.403 1.393 0.010 0.039 5.529 N2 #4 C8 #12 38 37 0 1.350 1.333 0.017 0.119 5.737 N2 #4 C12 #16 38 37 0 1.351 1.333 0.018 0.136 5.737 C1 #5 C2 #6 37 37 0 1.395 1.374 0.021 0.177 5.573 C1 #5 C6 #10 37 37 0 1.399 1.374 0.025 0.231 5.573 C1 #5 H2 #18 37 5 0 1.087 1.084 0.003 0.003 5.306 C2 #6 C3 #7 37 37 0 1.395 1.374 0.021 0.175 5.573 C3 #7 C4 #8 37 37 0 1.396 1.374 0.022 0.178 5.573 C3 #7 H3 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #8 C5 #9 37 37 0 1.393 1.374 0.019 0.135 5.573 C4 #8 H4 #20 37 5 0 1.087 1.084 0.003 0.003 5.306 C5 #9 C6 #10 37 37 0 1.401 1.374 0.027 0.273 5.573 C6 #10 C7 #11 37 3 1 1.479 1.457 0.022 0.144 4.488 C7 #11 H5 #21 3 5 0 1.106 1.101 0.005 0.009 4.650 C8 #12 C9 #13 37 37 0 1.388 1.374 0.014 0.078 5.573 C9 #13 C10 #14 37 37 0 1.392 1.374 0.018 0.127 5.573 C9 #13 H6 #22 37 5 0 1.084 1.084 0.000 0.000 5.306 C10 #14 C11 #15 37 37 0 1.389 1.374 0.015 0.085 5.573 C10 #14 H7 #23 37 5 0 1.086 1.084 0.002 0.002 5.306 C11 #15 C12 #16 37 37 0 1.385 1.374 0.011 0.048 5.573 C11 #15 H8 #24 37 5 0 1.084 1.084 0.000 0.000 5.306 C12 #16 H9 #25 37 5 0 1.086 1.084 0.002 0.002 5.306 TOTAL BOND STRAIN ENERGY = 2.0836 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C5 O1 #2 H1 37 6 29 0 106.879 105.409 1.470 0.034 0.726 C7 N1 #3 C8 3 9 37 1 117.515 111.663 5.852 0.853 1.185 C8 N2 #4 C12 37 38 37 0 117.029 115.406 1.623 0.062 1.085 C2 C1 #5 C6 37 37 37 0 119.384 119.977 -0.593 0.005 0.669 C2 C1 #5 H2 37 37 5 0 120.062 120.571 -0.509 0.003 0.563 C6 C1 #5 H2 37 37 5 0 120.553 120.571 -0.018 0.000 0.563 BR1 C2 #6 C1 13 37 37 0 119.601 118.117 1.484 0.044 0.917 BR1 C2 #6 C3 13 37 37 0 119.607 118.117 1.490 0.044 0.917 C1 C2 #6 C3 37 37 37 0 120.792 119.977 0.815 0.010 0.669 C2 C3 #7 C4 37 37 37 0 119.739 119.977 -0.238 0.001 0.669 C2 C3 #7 H3 37 37 5 0 120.816 120.571 0.245 0.001 0.563 C4 C3 #7 H3 37 37 5 0 119.444 120.571 -1.127 0.016 0.563 C3 C4 #8 C5 37 37 37 0 119.821 119.977 -0.156 0.000 0.669 C3 C4 #8 H4 37 37 5 0 120.291 120.571 -0.280 0.001 0.563 C5 C4 #8 H4 37 37 5 0 119.888 120.571 -0.683 0.006 0.563 O1 C5 #9 C4 6 37 37 0 116.629 116.495 0.134 0.000 0.968 O1 C5 #9 C6 6 37 37 0 122.946 116.495 6.451 0.843 0.968 C4 C5 #9 C6 37 37 37 0 120.425 119.977 0.448 0.003 0.669 C1 C6 #10 C5 37 37 37 0 119.839 119.977 -0.138 0.000 0.669 C1 C6 #10 C7 37 37 3 1 117.996 114.475 3.521 0.212 0.798 C5 C6 #10 C7 37 37 3 1 122.165 114.475 7.690 0.979 0.798 N1 C7 #11 C6 9 3 37 1 121.150 119.569 1.581 0.054 0.997 N1 C7 #11 H5 9 3 5 0 122.588 119.491 3.097 0.128 0.623 C6 C7 #11 H5 37 3 5 1 116.260 116.400 -0.140 0.000 0.564 N1 C8 #12 N2 9 37 38 1 118.139 117.591 0.548 0.007 1.137 N1 C8 #12 C9 9 37 37 1 118.962 121.003 -2.041 0.090 0.974 N2 C8 #12 C9 38 37 37 0 122.863 126.139 -3.276 0.143 0.596 C8 C9 #13 C10 37 37 37 0 118.940 119.977 -1.037 0.016 0.669 C8 C9 #13 H6 37 37 5 0 120.185 120.571 -0.386 0.002 0.563 C10 C9 #13 H6 37 37 5 0 120.875 120.571 0.304 0.001 0.563 C9 C10 #14 C11 37 37 37 0 119.117 119.977 -0.860 0.011 0.669 C9 C10 #14 H7 37 37 5 0 120.304 120.571 -0.267 0.001 0.563 C11 C10 #14 H7 37 37 5 0 120.579 120.571 0.008 0.000 0.563 C10 C11 #15 C12 37 37 37 0 118.073 119.977 -1.904 0.054 0.669 C10 C11 #15 H8 37 37 5 0 121.165 120.571 0.594 0.004 0.563 C12 C11 #15 H8 37 37 5 0 120.761 120.571 0.190 0.000 0.563 N2 C12 #16 C11 38 37 37 0 123.975 126.139 -2.164 0.062 0.596 N2 C12 #16 H9 38 37 5 0 115.138 115.588 -0.450 0.003 0.693 C11 C12 #16 H9 37 37 5 0 120.887 120.571 0.316 0.001 0.563 TOTAL ANGLE STRAIN ENERGY = 3.6963 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C5 O1 #2 H1 37 6 29 0 106.879 1.470 -0.008 -0.007 0.241 H1 O1 #2 C5 29 6 37 0 106.879 1.470 0.011 0.005 0.130 C7 N1 #3 C8 3 9 37 2 117.515 5.852 0.006 0.028 0.300 C8 N1 #3 C7 37 9 3 2 117.515 5.852 0.010 0.044 0.300 C8 N2 #4 C12 37 38 37 0 117.029 1.623 0.017 -0.024 -0.342 C12 N2 #4 C8 37 38 37 0 117.029 1.623 0.018 -0.026 -0.342 C2 C1 #5 C6 37 37 37 0 119.384 -0.593 0.021 0.013 -0.411 C6 C1 #5 C2 37 37 37 0 119.384 -0.593 0.025 0.015 -0.411 C2 C1 #5 H2 37 37 5 0 120.062 -0.509 0.021 -0.007 0.250 H2 C1 #5 C2 5 37 37 0 120.062 -0.509 0.003 -0.001 0.279 C6 C1 #5 H2 37 37 5 0 120.553 -0.018 0.025 0.000 0.250 H2 C1 #5 C6 5 37 37 0 120.553 -0.018 0.003 0.000 0.279 BR1 C2 #6 C1 13 37 37 0 119.601 1.484 0.000 0.000 0.500 C1 C2 #6 BR1 37 37 13 0 119.601 1.484 0.021 0.024 0.300 BR1 C2 #6 C3 13 37 37 0 119.607 1.490 0.000 0.000 0.500 C3 C2 #6 BR1 37 37 13 0 119.607 1.490 0.021 0.024 0.300 C1 C2 #6 C3 37 37 37 0 120.792 0.815 0.021 -0.018 -0.411 C3 C2 #6 C1 37 37 37 0 120.792 0.815 0.021 -0.018 -0.411 C2 C3 #7 C4 37 37 37 0 119.739 -0.238 0.021 0.005 -0.411 C4 C3 #7 C2 37 37 37 0 119.739 -0.238 0.022 0.005 -0.411 C2 C3 #7 H3 37 37 5 0 120.816 0.245 0.021 0.003 0.250 H3 C3 #7 C2 5 37 37 0 120.816 0.245 0.003 0.001 0.279 C4 C3 #7 H3 37 37 5 0 119.444 -1.127 0.022 -0.015 0.250 H3 C3 #7 C4 5 37 37 0 119.444 -1.127 0.003 -0.002 0.279 C3 C4 #8 C5 37 37 37 0 119.821 -0.156 0.022 0.003 -0.411 C5 C4 #8 C3 37 37 37 0 119.821 -0.156 0.019 0.003 -0.411 C3 C4 #8 H4 37 37 5 0 120.291 -0.280 0.022 -0.004 0.250 H4 C4 #8 C3 5 37 37 0 120.291 -0.280 0.003 -0.001 0.279 C5 C4 #8 H4 37 37 5 0 119.888 -0.683 0.019 -0.008 0.250 H4 C4 #8 C5 5 37 37 0 119.888 -0.683 0.003 -0.001 0.279 O1 C5 #9 C4 6 37 37 0 116.629 0.134 -0.008 -0.002 0.830 C4 C5 #9 O1 37 37 6 0 116.629 0.134 0.019 0.002 0.339 O1 C5 #9 C6 6 37 37 0 122.946 6.451 -0.008 -0.110 0.830 C6 C5 #9 O1 37 37 6 0 122.946 6.451 0.027 0.147 0.339 C4 C5 #9 C6 37 37 37 0 120.425 0.448 0.019 -0.009 -0.411 C6 C5 #9 C4 37 37 37 0 120.425 0.448 0.027 -0.012 -0.411 C1 C6 #10 C5 37 37 37 0 119.839 -0.138 0.025 0.004 -0.411 C5 C6 #10 C1 37 37 37 0 119.839 -0.138 0.027 0.004 -0.411 C1 C6 #10 C7 37 37 3 1 117.996 3.521 0.025 0.047 0.217 C7 C6 #10 C1 3 37 37 1 117.996 3.521 0.022 0.034 0.179 C5 C6 #10 C7 37 37 3 1 122.165 7.690 0.027 0.112 0.217 C7 C6 #10 C5 3 37 37 1 122.165 7.690 0.022 0.074 0.179 N1 C7 #11 C6 9 3 37 2 121.150 1.581 0.006 0.008 0.300 C6 C7 #11 N1 37 3 9 2 121.150 1.581 0.022 0.026 0.300 N1 C7 #11 H5 9 3 5 0 122.588 3.097 0.006 0.033 0.669 H5 C7 #11 N1 5 3 9 0 122.588 3.097 0.005 0.001 0.037 C6 C7 #11 H5 37 3 5 2 116.260 -0.140 0.022 -0.002 0.300 H5 C7 #11 C6 5 3 37 2 116.260 -0.140 0.005 0.000 0.100 N1 C8 #12 N2 9 37 38 1 118.139 0.548 0.010 0.004 0.300 N2 C8 #12 N1 38 37 9 1 118.139 0.548 0.017 0.007 0.300 N1 C8 #12 C9 9 37 37 1 118.962 -2.041 0.010 -0.015 0.300 C9 C8 #12 N1 37 37 9 1 118.962 -2.041 0.014 -0.022 0.300 N2 C8 #12 C9 38 37 37 0 122.863 -3.276 0.017 0.066 -0.466 C9 C8 #12 N2 37 37 38 0 122.863 -3.276 0.014 0.049 -0.424 C8 C9 #13 C10 37 37 37 0 118.940 -1.037 0.014 0.015 -0.411 C10 C9 #13 C8 37 37 37 0 118.940 -1.037 0.018 0.019 -0.411 C8 C9 #13 H6 37 37 5 0 120.185 -0.386 0.014 -0.003 0.250 H6 C9 #13 C8 5 37 37 0 120.185 -0.386 0.000 0.000 0.279 C10 C9 #13 H6 37 37 5 0 120.875 0.304 0.018 0.003 0.250 H6 C9 #13 C10 5 37 37 0 120.875 0.304 0.000 0.000 0.279 C9 C10 #14 C11 37 37 37 0 119.117 -0.860 0.018 0.016 -0.411 C11 C10 #14 C9 37 37 37 0 119.117 -0.860 0.015 0.013 -0.411 C9 C10 #14 H7 37 37 5 0 120.304 -0.267 0.018 -0.003 0.250 H7 C10 #14 C9 5 37 37 0 120.304 -0.267 0.002 0.000 0.279 C11 C10 #14 H7 37 37 5 0 120.579 0.008 0.015 0.000 0.250 H7 C10 #14 C11 5 37 37 0 120.579 0.008 0.002 0.000 0.279 C10 C11 #15 C12 37 37 37 0 118.073 -1.904 0.015 0.029 -0.411 C12 C11 #15 C10 37 37 37 0 118.073 -1.904 0.011 0.022 -0.411 C10 C11 #15 H8 37 37 5 0 121.165 0.594 0.015 0.006 0.250 H8 C11 #15 C10 5 37 37 0 121.165 0.594 0.000 0.000 0.279 C12 C11 #15 H8 37 37 5 0 120.761 0.190 0.011 0.001 0.250 H8 C11 #15 C12 5 37 37 0 120.761 0.190 0.000 0.000 0.279 N2 C12 #16 C11 38 37 37 0 123.975 -2.164 0.018 0.047 -0.466 C11 C12 #16 N2 37 37 38 0 123.975 -2.164 0.011 0.025 -0.424 N2 C12 #16 H9 38 37 5 0 115.138 -0.450 0.018 -0.008 0.389 H9 C12 #16 N2 5 37 38 0 115.138 -0.450 0.002 -0.001 0.267 C11 C12 #16 H9 37 37 5 0 120.887 0.316 0.011 0.002 0.250 H9 C12 #16 C11 5 37 37 0 120.887 0.316 0.002 0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6716 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 H2 #18 37 37 37 5 0.000 0.000 0.015 C2 C1 H2 C6 #10 37 37 5 37 0.000 0.000 0.015 C6 C1 H2 C2 #6 37 37 5 37 0.000 0.000 0.015 BR1 C2 C1 C3 #7 13 37 37 37 0.000 0.000 0.035 BR1 C2 C3 C1 #5 13 37 37 37 0.000 0.000 0.035 C1 C2 C3 BR1 #1 37 37 37 13 0.000 0.000 0.035 C2 C3 C4 H3 #19 37 37 37 5 -0.059 0.000 0.015 C2 C3 H3 C4 #8 37 37 5 37 0.059 0.000 0.015 C4 C3 H3 C2 #6 37 37 5 37 -0.059 0.000 0.015 C3 C4 C5 H4 #20 37 37 37 5 -0.081 0.000 0.015 C3 C4 H4 C5 #9 37 37 5 37 0.081 0.000 0.015 C5 C4 H4 C3 #7 37 37 5 37 -0.081 0.000 0.015 O1 C5 C4 C6 #10 6 37 37 37 -0.078 0.000 0.048 O1 C5 C6 C4 #8 6 37 37 37 0.083 0.000 0.048 C4 C5 C6 O1 #2 37 37 37 6 -0.080 0.000 0.048 C1 C6 C5 C7 #11 37 37 37 3 0.000 0.000 0.027 C1 C6 C7 C5 #9 37 37 3 37 0.000 0.000 0.027 C5 C6 C7 C1 #5 37 37 3 37 0.000 0.000 0.027 N1 C7 C6 H5 #21 9 3 37 5 0.439 0.000 0.081 N1 C7 H5 C6 #10 9 3 5 37 -0.446 0.000 0.081 C6 C7 H5 N1 #3 37 3 5 9 0.419 0.000 0.081 N1 C8 N2 C9 #13 9 37 38 37 -1.841 0.003 0.035 N1 C8 C9 N2 #4 9 37 37 38 1.856 0.003 0.035 N2 C8 C9 N1 #3 38 37 37 9 -1.933 0.003 0.035 C8 C9 C10 H6 #22 37 37 37 5 -0.068 0.000 0.015 C8 C9 H6 C10 #14 37 37 5 37 0.069 0.000 0.015 C10 C9 H6 C8 #12 37 37 5 37 -0.069 0.000 0.015 C9 C10 C11 H7 #23 37 37 37 5 -0.231 0.000 0.015 C9 C10 H7 C11 #15 37 37 5 37 0.234 0.000 0.015 C11 C10 H7 C9 #13 37 37 5 37 -0.235 0.000 0.015 C10 C11 C12 H8 #24 37 37 37 5 -0.215 0.000 0.015 C10 C11 H8 C12 #16 37 37 5 37 0.221 0.000 0.015 C12 C11 H8 C10 #14 37 37 5 37 -0.220 0.000 0.015 N2 C12 C11 H9 #25 38 37 37 5 0.098 0.000 0.046 N2 C12 H9 C11 #15 38 37 5 37 -0.090 0.000 0.046 C11 C12 H9 N2 #4 37 37 5 38 0.095 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0093 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C2 #6 C1 #5 C6 13 37 37 37 0 -179.957 0.000 0.000 7.000 0.000 BR1 C2 #6 C1 #5 H2 13 37 37 5 0 0.052 0.000 0.000 7.000 0.000 BR1 C2 #6 C3 #7 C4 13 37 37 37 0 -179.973 0.000 0.000 7.000 0.000 BR1 C2 #6 C3 #7 H3 13 37 37 5 0 -0.042 0.000 0.000 7.000 0.000 O1 C5 #9 C4 #8 C3 6 37 37 37 0 179.824 0.000 0.000 7.000 0.000 O1 C5 #9 C4 #8 H4 6 37 37 5 0 -0.083 0.000 0.000 7.000 0.000 O1 C5 #9 C6 #10 C1 6 37 37 37 0 -179.748 0.000 0.000 7.000 0.000 O1 C5 #9 C6 #10 C7 6 37 37 3 0 0.284 0.000 0.000 7.000 0.000 N1 C7 #11 C6 #10 C1 9 3 37 37 1 -178.814 0.001 0.000 2.500 0.000 N1 C7 #11 C6 #10 C5 9 3 37 37 1 1.154 0.001 0.000 2.500 0.000 N1 C8 #12 N2 #4 C12 9 37 38 37 0 178.381 0.006 0.000 7.000 0.000 N1 C8 #12 C9 #13 C10 9 37 37 37 0 -178.513 0.005 0.000 7.000 0.000 N1 C8 #12 C9 #13 H6 9 37 37 5 0 1.409 0.004 0.000 7.000 0.000 N2 C8 #12 N1 #3 C7 38 37 9 3 1 27.717 0.389 0.000 1.800 0.000 N2 C8 #12 C9 #13 C10 38 37 37 37 0 -0.722 0.001 0.000 7.000 0.000 N2 C8 #12 C9 #13 H6 38 37 37 5 0 179.199 0.001 0.000 7.000 0.000 N2 C12 #16 C11 #15 C10 38 37 37 37 0 -0.197 0.000 0.000 7.000 0.000 N2 C12 #16 C11 #15 H8 38 37 37 5 0 -179.947 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 C4 37 37 37 37 0 0.048 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 H3 37 37 37 5 0 179.980 0.000 0.000 7.000 0.000 C1 C6 #10 C5 #9 C4 37 37 37 37 0 0.157 0.000 0.000 7.000 0.000 C1 C6 #10 C7 #11 H5 37 37 3 5 1 0.696 0.000 0.000 2.500 0.000 C2 C1 #5 C6 #10 C5 37 37 37 37 0 -0.124 0.000 0.000 7.000 0.000 C2 C1 #5 C6 #10 C7 37 37 37 3 0 179.846 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 -0.016 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H4 37 37 37 5 0 179.890 0.000 0.000 7.000 0.000 C3 C2 #6 C1 #5 C6 37 37 37 37 0 0.022 0.000 0.000 7.000 0.000 C3 C2 #6 C1 #5 H2 37 37 37 5 0 -179.969 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.086 0.000 0.000 7.000 0.000 C4 C5 #9 O1 #2 H1 37 37 6 29 0 -178.715 0.001 0.000 2.801 0.000 C4 C5 #9 C6 #10 C7 37 37 37 3 0 -179.812 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 H3 37 37 37 5 0 -179.949 0.000 0.000 7.000 0.000 C5 C6 #10 C1 #5 H2 37 37 37 5 0 179.867 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H5 37 37 3 5 1 -179.335 0.000 0.000 2.500 0.000 C6 C5 #9 O1 #2 H1 37 37 6 29 0 1.192 0.001 0.000 2.801 0.000 C6 C5 #9 C4 #8 H4 37 37 37 5 0 -179.993 0.000 0.000 7.000 0.000 C6 C7 #11 N1 #3 C8 37 3 9 37 0 -179.241 0.003 0.000 16.000 0.000 C7 N1 #3 C8 #12 C9 3 9 37 37 1 -154.387 0.336 0.000 1.800 0.000 C7 C6 #10 C1 #5 H2 3 37 37 5 0 -0.163 0.000 0.000 7.000 0.000 C8 N1 #3 C7 #11 H5 37 9 3 5 0 1.279 0.008 0.000 16.000 0.000 C8 N2 #4 C12 #16 C11 37 38 37 37 0 -0.105 0.000 0.000 7.000 0.000 C8 N2 #4 C12 #16 H9 37 38 37 5 0 -179.997 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.385 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 H7 37 37 37 5 0 -179.883 0.000 0.000 7.000 0.000 C9 C8 #12 N2 #4 C12 37 37 38 37 0 0.573 0.001 0.000 7.000 0.000 C9 C10 #14 C11 #15 C12 37 37 37 37 0 0.047 0.000 0.000 7.000 0.000 C9 C10 #14 C11 #15 H8 37 37 37 5 0 179.796 0.000 0.000 7.000 0.000 C10 C11 #15 C12 #16 H9 37 37 37 5 0 179.688 0.000 0.000 7.000 0.000 C11 C10 #14 C9 #13 H6 37 37 37 5 0 -179.535 0.000 0.000 7.000 0.000 C12 C11 #15 C10 #14 H7 37 37 37 5 0 -179.684 0.000 0.000 7.000 0.000 H3 C3 #7 C4 #8 H4 5 37 37 5 0 -0.042 0.000 0.000 7.000 0.000 H6 C9 #13 C10 #14 H7 5 37 37 5 0 0.196 0.000 0.000 7.000 0.000 H7 C10 #14 C11 #15 H8 5 37 37 5 0 0.065 0.000 0.000 7.000 0.000 H8 C11 #15 C12 #16 H9 5 37 37 5 0 -0.062 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.7620 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.360 37.151 66.659 -29.508 -37.533 0.742 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O1 #2 2.667 1.743 2.911 -1.168 40.931 3.682 0.073 C1 #5 O1 #2 3.694 -0.050 0.140 -0.190 5.314 3.936 0.063 C1 #5 N1 #3 3.656 -0.030 0.214 -0.244 6.340 4.015 0.066 C2 #6 O1 #2 4.147 -0.057 0.032 -0.089 -4.677 3.936 0.063 C3 #7 O1 #2 3.635 -0.040 0.170 -0.211 5.399 3.936 0.063 C4 #8 BR1 #1 4.158 -0.158 0.223 -0.382 0.985 4.265 0.162 C4 #8 N1 #3 4.287 -0.058 0.028 -0.086 7.224 4.015 0.066 C4 #8 C1 #5 2.802 3.862 5.684 -1.822 1.965 4.193 0.068 C5 #9 BR1 #1 4.671 -0.128 0.050 -0.178 -0.644 4.265 0.162 C5 #9 N1 #3 2.896 1.677 2.774 -1.097 -4.387 4.015 0.066 C5 #9 C2 #6 2.780 4.164 6.078 -1.914 0.806 4.193 0.068 C6 #10 BR1 #1 4.158 -0.158 0.223 -0.382 -0.566 4.265 0.162 C6 #10 N2 #4 4.153 -0.062 0.040 -0.101 -4.222 3.995 0.065 C6 #10 C3 #7 2.796 3.943 5.789 -1.847 -1.131 4.193 0.068 C7 #11 O1 #2 2.934 0.699 1.416 -0.717 -13.504 3.799 0.067 C7 #11 N2 #4 2.698 2.522 3.925 -1.403 -17.072 3.869 0.068 C7 #11 C2 #6 3.751 -0.036 0.201 -0.237 2.209 4.095 0.067 C7 #11 C3 #7 4.274 -0.063 0.039 -0.101 -3.500 4.095 0.067 C7 #11 C4 #8 3.793 -0.045 0.175 -0.221 -2.953 4.095 0.067 C8 #12 O1 #2 3.976 -0.062 0.055 -0.117 -21.477 3.936 0.063 C8 #12 C1 #5 4.772 -0.045 0.013 -0.058 -5.051 4.193 0.068 C8 #12 C5 #9 4.298 -0.066 0.049 -0.115 3.081 4.193 0.068 C8 #12 C6 #10 3.693 0.017 0.327 -0.310 2.805 4.193 0.068 C9 #13 O1 #2 4.515 -0.040 0.010 -0.051 5.810 3.936 0.063 C9 #13 C6 #10 4.794 -0.044 0.012 -0.056 -0.886 4.193 0.068 C9 #13 C7 #11 3.531 0.064 0.415 -0.351 -3.170 4.095 0.067 C10 #14 N1 #3 3.673 -0.035 0.202 -0.237 6.311 4.015 0.066 C10 #14 N2 #4 2.796 2.320 3.630 -1.311 8.139 3.995 0.065 C10 #14 C7 #11 4.677 -0.044 0.012 -0.056 -3.201 4.095 0.067 C11 #15 N1 #3 4.142 -0.064 0.044 -0.108 7.474 4.015 0.066 C11 #15 C8 #12 2.740 4.786 6.888 -2.101 -6.549 4.193 0.068 C12 #16 N1 #3 3.585 -0.006 0.272 -0.278 -6.895 4.015 0.066 C12 #16 C7 #11 4.032 -0.067 0.081 -0.148 3.954 4.095 0.067 C12 #16 C9 #13 2.718 5.151 7.360 -2.209 -2.159 4.193 0.068 H1 #17 N1 #3 1.791 0.633 0.988 -0.356 -51.069 2.561 0.018 H1 #17 C4 #8 3.157 -0.022 0.080 -0.102 -5.242 3.403 0.031 H1 #17 C6 #10 2.427 0.903 1.459 -0.557 3.901 3.403 0.031 H1 #17 C7 #11 2.387 0.796 1.327 -0.531 18.628 3.299 0.033 H1 #17 C8 #12 3.025 0.001 0.136 -0.135 23.766 3.403 0.031 H1 #17 C9 #13 3.547 -0.029 0.018 -0.048 -6.232 3.403 0.031 H2 #18 BR1 #1 2.959 0.732 1.388 -0.656 -1.378 3.900 0.055 H2 #18 C3 #7 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H2 #18 C4 #8 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025 H2 #18 C5 #9 3.411 -0.006 0.092 -0.098 0.890 3.793 0.025 H2 #18 C7 #11 2.671 0.552 0.954 -0.402 4.171 3.633 0.027 H3 #19 BR1 #1 2.973 0.686 1.323 -0.637 -1.372 3.900 0.055 H3 #19 C1 #5 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H3 #19 C5 #9 3.394 -0.003 0.098 -0.101 0.895 3.793 0.025 H3 #19 C6 #10 3.883 -0.024 0.018 -0.042 1.092 3.793 0.025 H4 #20 O1 #2 2.563 0.377 0.759 -0.382 -7.614 3.325 0.035 H4 #20 C1 #5 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025 H4 #20 C2 #6 3.401 -0.005 0.095 -0.100 1.201 3.793 0.025 H4 #20 C6 #10 3.408 -0.005 0.093 -0.099 0.931 3.793 0.025 H4 #20 H3 #19 2.478 0.055 0.195 -0.140 2.217 2.970 0.022 H5 #21 N2 #4 2.408 1.163 1.814 -0.651 -5.025 3.450 0.032 H5 #21 C1 #5 2.636 0.940 1.455 -0.515 -0.835 3.793 0.025 H5 #21 C2 #6 4.029 -0.022 0.011 -0.033 0.542 3.793 0.025 H5 #21 C5 #9 3.479 -0.014 0.072 -0.086 0.349 3.793 0.025 H5 #21 C8 #12 2.559 1.272 1.892 -0.621 2.800 3.793 0.025 H5 #21 C9 #13 3.876 -0.024 0.019 -0.043 -0.761 3.793 0.025 H5 #21 C12 #16 3.656 -0.023 0.039 -0.062 0.860 3.793 0.025 H5 #21 H2 #18 2.367 0.137 0.325 -0.188 1.237 2.970 0.022 H6 #22 N1 #3 2.629 0.456 0.846 -0.390 -8.772 3.489 0.031 H6 #22 N2 #4 3.376 -0.032 0.042 -0.074 -6.761 3.450 0.032 H6 #22 C7 #11 3.852 -0.025 0.013 -0.037 3.878 3.633 0.027 H6 #22 C11 #15 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025 H6 #22 C12 #16 3.802 -0.025 0.024 -0.048 2.069 3.793 0.025 H7 #23 C8 #12 3.384 -0.002 0.101 -0.103 5.319 3.793 0.025 H7 #23 C12 #16 3.373 0.000 0.106 -0.106 1.746 3.793 0.025 H7 #23 H6 #22 2.496 0.046 0.179 -0.133 2.201 2.970 0.022 H8 #24 N2 #4 3.387 -0.032 0.040 -0.072 -6.738 3.450 0.032 H8 #24 C8 #12 3.823 -0.024 0.022 -0.047 6.288 3.793 0.025 H8 #24 C9 #13 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H8 #24 H7 #23 2.502 0.043 0.175 -0.131 2.195 2.970 0.022 H9 #25 C8 #12 3.266 0.025 0.155 -0.130 5.509 3.793 0.025 H9 #25 C9 #13 3.803 -0.025 0.024 -0.048 -1.939 3.793 0.025 H9 #25 C10 #14 3.376 0.000 0.105 -0.105 -1.636 3.793 0.025 H9 #25 H8 #24 2.497 0.046 0.179 -0.133 2.200 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIMETHYL-DI-T-BUTYL-DIPHOSPHANE-DISULFIDE (FOR STEREOISOMER 981051406 New Structure Name/Conformational Index: BUPSLB10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PTET S1 #2 S-P C1 #3 CR C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC H6 #13 HC H7 #14 HC H8 #15 HC H9 #16 HC H10 #17 HC H11 #18 HC H12 #19 HC P1A #20 PTET S1A #21 S-P C1A #22 CR C5A #23 CR C2A #24 CR C3A #25 CR C4A #26 CR H10A #27 HC H11A #28 HC H12A #29 HC H1A #30 HC H2A #31 HC H3A #32 HC H4A #33 HC H5A #34 HC H6A #35 HC H7A #36 HC H8A #37 HC H9A #38 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 S1 #2 72 C1 #3 1 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 H6 #13 5 H7 #14 5 H8 #15 5 H9 #16 5 H10 #17 5 H11 #18 5 H12 #19 5 P1A #20 25 S1A #21 72 C1A #22 1 C5A #23 1 C2A #24 1 C3A #25 1 C4A #26 1 H10A #27 5 H11A #28 5 H12A #29 5 H1A #30 5 H2A #31 5 H3A #32 5 H4A #33 5 H5A #34 5 H6A #35 5 H7A #36 5 H8A #37 5 H9A #38 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 S1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 P1A #20 0.000 S1A #21 0.000 C1A #22 0.000 C5A #23 0.000 C2A #24 0.000 C3A #25 0.000 C4A #26 0.000 H10A #27 0.000 H11A #28 0.000 H12A #29 0.000 H1A #30 0.000 H2A #31 0.000 H3A #32 0.000 H4A #33 0.000 H5A #34 0.000 H6A #35 0.000 H7A #36 0.000 H8A #37 0.000 H9A #38 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 0.677 S1 #2 -0.677 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 P1A #20 0.677 S1A #21 -0.677 C1A #22 0.000 C5A #23 0.000 C2A #24 0.000 C3A #25 0.000 C4A #26 0.000 H10A #27 0.000 H11A #28 0.000 H12A #29 0.000 H1A #30 0.000 H2A #31 0.000 H3A #32 0.000 H4A #33 0.000 H5A #34 0.000 H6A #35 0.000 H7A #36 0.000 H8A #37 0.000 H9A #38 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 56.93024 Bond Stretching 4.17572 Angle Bending 8.31109 Out-of-Plane Bending 0.00000 Stretch-Bend 1.15406 Bond Torsion Rotatable Bonds 1.84630 Ring Bonds 0.00000 Total Torsion 1.84630 Nonbonded vdW Repulsion 64.25334 vdW Attraction -44.53028 Net vdW 19.72306 Electrostatic 21.72001 RMS gradient = 2.57E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 S1 #2 25 72 0 1.965 1.950 0.015 0.056 3.744 P1 #1 C1 #3 25 1 0 1.886 1.810 0.076 1.056 2.980 P1 #1 C5 #7 25 1 0 1.808 1.810 -0.002 0.001 2.980 P1 #1 P1A #20 25 25 0 2.267 2.253 0.014 0.021 1.514 C1 #3 C2 #4 1 1 0 1.536 1.508 0.028 0.222 4.258 C1 #3 C3 #5 1 1 0 1.548 1.508 0.040 0.446 4.258 C1 #3 C4 #6 1 1 0 1.539 1.508 0.031 0.275 4.258 C2 #4 H1 #8 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #4 H2 #9 1 5 0 1.092 1.093 -0.001 0.000 4.766 C2 #4 H3 #10 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #5 H4 #11 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #5 H5 #12 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 H6 #13 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #6 H7 #14 1 5 0 1.097 1.093 0.004 0.004 4.766 C4 #6 H8 #15 1 5 0 1.088 1.093 -0.005 0.007 4.766 C4 #6 H9 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #7 H10 #17 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #7 H11 #18 1 5 0 1.091 1.093 -0.002 0.002 4.766 C5 #7 H12 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 P1A #20 S1A #21 25 72 0 1.965 1.950 0.015 0.056 3.744 P1A #20 C1A #22 25 1 0 1.886 1.810 0.076 1.056 2.980 P1A #20 C5A #23 25 1 0 1.808 1.810 -0.002 0.001 2.980 C1A #22 C2A #24 1 1 0 1.536 1.508 0.028 0.222 4.258 C1A #22 C3A #25 1 1 0 1.548 1.508 0.040 0.446 4.258 C1A #22 C4A #26 1 1 0 1.539 1.508 0.031 0.275 4.258 C5A #23 H10A #27 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5A #23 H11A #28 1 5 0 1.091 1.093 -0.002 0.002 4.766 C5A #23 H12A #29 1 5 0 1.093 1.093 0.000 0.000 4.766 C2A #24 H1A #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C2A #24 H2A #31 1 5 0 1.092 1.093 -0.001 0.000 4.766 C2A #24 H3A #32 1 5 0 1.096 1.093 0.003 0.003 4.766 C3A #25 H4A #33 1 5 0 1.096 1.093 0.003 0.004 4.766 C3A #25 H5A #34 1 5 0 1.094 1.093 0.001 0.001 4.766 C3A #25 H6A #35 1 5 0 1.094 1.093 0.001 0.001 4.766 C4A #26 H7A #36 1 5 0 1.097 1.093 0.004 0.004 4.766 C4A #26 H8A #37 1 5 0 1.088 1.093 -0.005 0.007 4.766 C4A #26 H9A #38 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 4.1757 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 P1 #1 C1 72 25 1 0 112.981 111.306 1.675 0.059 0.976 S1 P1 #1 C5 72 25 1 0 112.022 111.306 0.716 0.011 0.976 S1 P1 #1 P1A 72 25 25 0 111.630 106.612 5.018 0.474 0.890 C1 P1 #1 C5 1 25 1 0 102.314 99.158 3.156 0.229 1.072 C1 P1 #1 P1A 1 25 25 0 111.486 100.707 10.779 2.007 0.852 C5 P1 #1 P1A 1 25 25 0 105.827 100.707 5.120 0.472 0.852 P1 C1 #3 C2 25 1 1 0 110.606 112.356 -1.750 0.055 0.803 P1 C1 #3 C3 25 1 1 0 110.207 112.356 -2.149 0.082 0.803 P1 C1 #3 C4 25 1 1 0 113.467 112.356 1.111 0.022 0.803 C2 C1 #3 C3 1 1 1 0 107.775 109.608 -1.833 0.063 0.851 C2 C1 #3 C4 1 1 1 0 108.132 109.608 -1.476 0.041 0.851 C3 C1 #3 C4 1 1 1 0 106.413 109.608 -3.195 0.195 0.851 C1 C2 #4 H1 1 1 5 0 111.343 110.549 0.794 0.009 0.636 C1 C2 #4 H2 1 1 5 0 110.777 110.549 0.228 0.001 0.636 C1 C2 #4 H3 1 1 5 0 111.486 110.549 0.937 0.012 0.636 H1 C2 #4 H2 5 1 5 0 108.176 108.836 -0.660 0.005 0.516 H1 C2 #4 H3 5 1 5 0 107.922 108.836 -0.914 0.010 0.516 H2 C2 #4 H3 5 1 5 0 106.957 108.836 -1.879 0.040 0.516 C1 C3 #5 H4 1 1 5 0 111.401 110.549 0.852 0.010 0.636 C1 C3 #5 H5 1 1 5 0 111.130 110.549 0.581 0.005 0.636 C1 C3 #5 H6 1 1 5 0 111.621 110.549 1.072 0.016 0.636 H4 C3 #5 H5 5 1 5 0 107.780 108.836 -1.056 0.013 0.516 H4 C3 #5 H6 5 1 5 0 106.948 108.836 -1.888 0.041 0.516 H5 C3 #5 H6 5 1 5 0 107.750 108.836 -1.086 0.013 0.516 C1 C4 #6 H7 1 1 5 0 111.113 110.549 0.564 0.004 0.636 C1 C4 #6 H8 1 1 5 0 112.014 110.549 1.465 0.030 0.636 C1 C4 #6 H9 1 1 5 0 111.681 110.549 1.132 0.018 0.636 H7 C4 #6 H8 5 1 5 0 106.968 108.836 -1.868 0.040 0.516 H7 C4 #6 H9 5 1 5 0 107.054 108.836 -1.782 0.036 0.516 H8 C4 #6 H9 5 1 5 0 107.745 108.836 -1.091 0.014 0.516 P1 C5 #7 H10 25 1 5 0 110.913 109.486 1.427 0.022 0.487 P1 C5 #7 H11 25 1 5 0 111.591 109.486 2.105 0.047 0.487 P1 C5 #7 H12 25 1 5 0 110.703 109.486 1.217 0.016 0.487 H10 C5 #7 H11 5 1 5 0 107.906 108.836 -0.930 0.010 0.516 H10 C5 #7 H12 5 1 5 0 108.477 108.836 -0.359 0.001 0.516 H11 C5 #7 H12 5 1 5 0 107.100 108.836 -1.736 0.034 0.516 P1 P1A #20 S1A 25 25 72 0 111.630 106.612 5.018 0.474 0.890 P1 P1A #20 C1A 25 25 1 0 111.486 100.707 10.779 2.007 0.852 P1 P1A #20 C5A 25 25 1 0 105.827 100.707 5.120 0.472 0.852 S1A P1A #20 C1A 72 25 1 0 112.981 111.306 1.675 0.059 0.976 S1A P1A #20 C5A 72 25 1 0 112.022 111.306 0.716 0.011 0.976 C1A P1A #20 C5A 1 25 1 0 102.314 99.158 3.156 0.229 1.072 P1A C1A #22 C2A 25 1 1 0 110.606 112.356 -1.750 0.055 0.803 P1A C1A #22 C3A 25 1 1 0 110.207 112.356 -2.149 0.082 0.803 P1A C1A #22 C4A 25 1 1 0 113.467 112.356 1.111 0.022 0.803 C2A C1A #22 C3A 1 1 1 0 107.775 109.608 -1.833 0.063 0.851 C2A C1A #22 C4A 1 1 1 0 108.132 109.608 -1.476 0.041 0.851 C3A C1A #22 C4A 1 1 1 0 106.413 109.608 -3.195 0.195 0.851 P1A C5A #23 H10A 25 1 5 0 110.913 109.486 1.427 0.022 0.487 P1A C5A #23 H11A 25 1 5 0 111.591 109.486 2.105 0.047 0.487 P1A C5A #23 H12A 25 1 5 0 110.703 109.486 1.217 0.016 0.487 H10A C5A #23 H11A 5 1 5 0 107.906 108.836 -0.930 0.010 0.516 H10A C5A #23 H12A 5 1 5 0 108.477 108.836 -0.359 0.001 0.516 H11A C5A #23 H12A 5 1 5 0 107.100 108.836 -1.736 0.034 0.516 C1A C2A #24 H1A 1 1 5 0 111.343 110.549 0.794 0.009 0.636 C1A C2A #24 H2A 1 1 5 0 110.777 110.549 0.228 0.001 0.636 C1A C2A #24 H3A 1 1 5 0 111.486 110.549 0.937 0.012 0.636 H1A C2A #24 H2A 5 1 5 0 108.176 108.836 -0.660 0.005 0.516 H1A C2A #24 H3A 5 1 5 0 107.922 108.836 -0.914 0.010 0.516 H2A C2A #24 H3A 5 1 5 0 106.956 108.836 -1.880 0.040 0.516 C1A C3A #25 H4A 1 1 5 0 111.401 110.549 0.852 0.010 0.636 C1A C3A #25 H5A 1 1 5 0 111.130 110.549 0.581 0.005 0.636 C1A C3A #25 H6A 1 1 5 0 111.621 110.549 1.072 0.016 0.636 H4A C3A #25 H5A 5 1 5 0 107.780 108.836 -1.056 0.013 0.516 H4A C3A #25 H6A 5 1 5 0 106.944 108.836 -1.892 0.041 0.516 H5A C3A #25 H6A 5 1 5 0 107.754 108.836 -1.082 0.013 0.516 C1A C4A #26 H7A 1 1 5 0 111.113 110.549 0.564 0.004 0.636 C1A C4A #26 H8A 1 1 5 0 112.014 110.549 1.465 0.030 0.636 C1A C4A #26 H9A 1 1 5 0 111.681 110.549 1.132 0.018 0.636 H7A C4A #26 H8A 5 1 5 0 106.968 108.836 -1.868 0.040 0.516 H7A C4A #26 H9A 5 1 5 0 107.054 108.836 -1.782 0.036 0.516 H8A C4A #26 H9A 5 1 5 0 107.745 108.836 -1.091 0.014 0.516 TOTAL ANGLE STRAIN ENERGY = 8.3111 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 P1 #1 C1 72 25 1 0 112.981 1.675 0.015 0.015 0.250 C1 P1 #1 S1 1 25 72 0 112.981 1.675 0.076 0.079 0.250 S1 P1 #1 C5 72 25 1 0 112.022 0.716 0.015 0.007 0.250 C5 P1 #1 S1 1 25 72 0 112.022 0.716 -0.002 -0.001 0.250 S1 P1 #1 P1A 72 25 25 0 111.630 5.018 0.015 0.046 0.250 P1A P1 #1 S1 25 25 72 0 111.630 5.018 0.014 0.044 0.250 C1 P1 #1 C5 1 25 1 0 102.314 3.156 0.076 0.180 0.300 C5 P1 #1 C1 1 25 1 0 102.314 3.156 -0.002 -0.004 0.300 C1 P1 #1 P1A 1 25 25 0 111.486 10.779 0.076 0.511 0.250 P1A P1 #1 C1 25 25 1 0 111.486 10.779 0.014 0.095 0.250 C5 P1 #1 P1A 1 25 25 0 105.827 5.120 -0.002 -0.006 0.250 P1A P1 #1 C5 25 25 1 0 105.827 5.120 0.014 0.045 0.250 P1 C1 #3 C2 25 1 1 0 110.606 -1.750 0.076 -0.166 0.500 C2 C1 #3 P1 1 1 25 0 110.606 -1.750 0.028 -0.037 0.300 P1 C1 #3 C3 25 1 1 0 110.207 -2.149 0.076 -0.204 0.500 C3 C1 #3 P1 1 1 25 0 110.207 -2.149 0.040 -0.064 0.300 P1 C1 #3 C4 25 1 1 0 113.467 1.111 0.076 0.105 0.500 C4 C1 #3 P1 1 1 25 0 113.467 1.111 0.031 0.026 0.300 C2 C1 #3 C3 1 1 1 0 107.775 -1.833 0.028 -0.026 0.206 C3 C1 #3 C2 1 1 1 0 107.775 -1.833 0.040 -0.038 0.206 C2 C1 #3 C4 1 1 1 0 108.132 -1.476 0.028 -0.021 0.206 C4 C1 #3 C2 1 1 1 0 108.132 -1.476 0.031 -0.024 0.206 C3 C1 #3 C4 1 1 1 0 106.413 -3.195 0.040 -0.066 0.206 C4 C1 #3 C3 1 1 1 0 106.413 -3.195 0.031 -0.051 0.206 C1 C2 #4 H1 1 1 5 0 111.343 0.794 0.028 0.013 0.227 H1 C2 #4 C1 5 1 1 0 111.343 0.794 0.001 0.000 0.070 C1 C2 #4 H2 1 1 5 0 110.777 0.228 0.028 0.004 0.227 H2 C2 #4 C1 5 1 1 0 110.777 0.228 -0.001 0.000 0.070 C1 C2 #4 H3 1 1 5 0 111.486 0.937 0.028 0.015 0.227 H3 C2 #4 C1 5 1 1 0 111.486 0.937 0.003 0.001 0.070 H1 C2 #4 H2 5 1 5 0 108.176 -0.660 0.001 0.000 0.115 H2 C2 #4 H1 5 1 5 0 108.176 -0.660 -0.001 0.000 0.115 H1 C2 #4 H3 5 1 5 0 107.922 -0.914 0.001 0.000 0.115 H3 C2 #4 H1 5 1 5 0 107.922 -0.914 0.003 -0.001 0.115 H2 C2 #4 H3 5 1 5 0 106.957 -1.879 -0.001 0.000 0.115 H3 C2 #4 H2 5 1 5 0 106.957 -1.879 0.003 -0.002 0.115 C1 C3 #5 H4 1 1 5 0 111.401 0.852 0.040 0.019 0.227 H4 C3 #5 C1 5 1 1 0 111.401 0.852 0.003 0.000 0.070 C1 C3 #5 H5 1 1 5 0 111.130 0.581 0.040 0.013 0.227 H5 C3 #5 C1 5 1 1 0 111.130 0.581 0.001 0.000 0.070 C1 C3 #5 H6 1 1 5 0 111.621 1.072 0.040 0.024 0.227 H6 C3 #5 C1 5 1 1 0 111.621 1.072 0.001 0.000 0.070 H4 C3 #5 H5 5 1 5 0 107.780 -1.056 0.003 -0.001 0.115 H5 C3 #5 H4 5 1 5 0 107.780 -1.056 0.001 0.000 0.115 H4 C3 #5 H6 5 1 5 0 106.948 -1.888 0.003 -0.002 0.115 H6 C3 #5 H4 5 1 5 0 106.948 -1.888 0.001 -0.001 0.115 H5 C3 #5 H6 5 1 5 0 107.750 -1.086 0.001 0.000 0.115 H6 C3 #5 H5 5 1 5 0 107.750 -1.086 0.001 0.000 0.115 C1 C4 #6 H7 1 1 5 0 111.113 0.564 0.031 0.010 0.227 H7 C4 #6 C1 5 1 1 0 111.113 0.564 0.004 0.000 0.070 C1 C4 #6 H8 1 1 5 0 112.014 1.465 0.031 0.026 0.227 H8 C4 #6 C1 5 1 1 0 112.014 1.465 -0.005 -0.001 0.070 C1 C4 #6 H9 1 1 5 0 111.681 1.132 0.031 0.020 0.227 H9 C4 #6 C1 5 1 1 0 111.681 1.132 0.001 0.000 0.070 H7 C4 #6 H8 5 1 5 0 106.968 -1.868 0.004 -0.002 0.115 H8 C4 #6 H7 5 1 5 0 106.968 -1.868 -0.005 0.002 0.115 H7 C4 #6 H9 5 1 5 0 107.054 -1.782 0.004 -0.002 0.115 H9 C4 #6 H7 5 1 5 0 107.054 -1.782 0.001 -0.001 0.115 H8 C4 #6 H9 5 1 5 0 107.745 -1.091 -0.005 0.001 0.115 H9 C4 #6 H8 5 1 5 0 107.745 -1.091 0.001 0.000 0.115 P1 C5 #7 H10 25 1 5 0 110.913 1.427 -0.002 -0.002 0.350 H10 C5 #7 P1 5 1 25 0 110.913 1.427 -0.001 0.000 0.050 P1 C5 #7 H11 25 1 5 0 111.591 2.105 -0.002 -0.003 0.350 H11 C5 #7 P1 5 1 25 0 111.591 2.105 -0.002 -0.001 0.050 P1 C5 #7 H12 25 1 5 0 110.703 1.217 -0.002 -0.002 0.350 H12 C5 #7 P1 5 1 25 0 110.703 1.217 0.000 0.000 0.050 H10 C5 #7 H11 5 1 5 0 107.906 -0.930 -0.001 0.000 0.115 H11 C5 #7 H10 5 1 5 0 107.906 -0.930 -0.002 0.001 0.115 H10 C5 #7 H12 5 1 5 0 108.477 -0.359 -0.001 0.000 0.115 H12 C5 #7 H10 5 1 5 0 108.477 -0.359 0.000 0.000 0.115 H11 C5 #7 H12 5 1 5 0 107.100 -1.736 -0.002 0.001 0.115 H12 C5 #7 H11 5 1 5 0 107.100 -1.736 0.000 0.000 0.115 P1 P1A #20 S1A 25 25 72 0 111.630 5.018 0.014 0.044 0.250 S1A P1A #20 P1 72 25 25 0 111.630 5.018 0.015 0.046 0.250 P1 P1A #20 C1A 25 25 1 0 111.486 10.779 0.014 0.095 0.250 C1A P1A #20 P1 1 25 25 0 111.486 10.779 0.076 0.511 0.250 P1 P1A #20 C5A 25 25 1 0 105.827 5.120 0.014 0.045 0.250 C5A P1A #20 P1 1 25 25 0 105.827 5.120 -0.002 -0.006 0.250 S1A P1A #20 C1A 72 25 1 0 112.981 1.675 0.015 0.015 0.250 C1A P1A #20 S1A 1 25 72 0 112.981 1.675 0.076 0.079 0.250 S1A P1A #20 C5A 72 25 1 0 112.022 0.716 0.015 0.007 0.250 C5A P1A #20 S1A 1 25 72 0 112.022 0.716 -0.002 -0.001 0.250 C1A P1A #20 C5A 1 25 1 0 102.314 3.156 0.076 0.180 0.300 C5A P1A #20 C1A 1 25 1 0 102.314 3.156 -0.002 -0.004 0.300 P1A C1A #22 C2A 25 1 1 0 110.606 -1.750 0.076 -0.166 0.500 C2A C1A #22 P1A 1 1 25 0 110.606 -1.750 0.028 -0.037 0.300 P1A C1A #22 C3A 25 1 1 0 110.207 -2.149 0.076 -0.204 0.500 C3A C1A #22 P1A 1 1 25 0 110.207 -2.149 0.040 -0.064 0.300 P1A C1A #22 C4A 25 1 1 0 113.467 1.111 0.076 0.105 0.500 C4A C1A #22 P1A 1 1 25 0 113.467 1.111 0.031 0.026 0.300 C2A C1A #22 C3A 1 1 1 0 107.775 -1.833 0.028 -0.026 0.206 C3A C1A #22 C2A 1 1 1 0 107.775 -1.833 0.040 -0.038 0.206 C2A C1A #22 C4A 1 1 1 0 108.132 -1.476 0.028 -0.021 0.206 C4A C1A #22 C2A 1 1 1 0 108.132 -1.476 0.031 -0.024 0.206 C3A C1A #22 C4A 1 1 1 0 106.413 -3.195 0.040 -0.066 0.206 C4A C1A #22 C3A 1 1 1 0 106.413 -3.195 0.031 -0.051 0.206 P1A C5A #23 H10A 25 1 5 0 110.913 1.427 -0.002 -0.002 0.350 H10A C5A #23 P1A 5 1 25 0 110.913 1.427 -0.001 0.000 0.050 P1A C5A #23 H11A 25 1 5 0 111.591 2.105 -0.002 -0.003 0.350 H11A C5A #23 P1A 5 1 25 0 111.591 2.105 -0.002 -0.001 0.050 P1A C5A #23 H12A 25 1 5 0 110.703 1.217 -0.002 -0.002 0.350 H12A C5A #23 P1A 5 1 25 0 110.703 1.217 0.000 0.000 0.050 H10A C5A #23 H11A 5 1 5 0 107.906 -0.930 -0.001 0.000 0.115 H11A C5A #23 H10A 5 1 5 0 107.906 -0.930 -0.002 0.001 0.115 H10A C5A #23 H12A 5 1 5 0 108.477 -0.359 -0.001 0.000 0.115 H12A C5A #23 H10A 5 1 5 0 108.477 -0.359 0.000 0.000 0.115 H11A C5A #23 H12A 5 1 5 0 107.100 -1.736 -0.002 0.001 0.115 H12A C5A #23 H11A 5 1 5 0 107.100 -1.736 0.000 0.000 0.115 C1A C2A #24 H1A 1 1 5 0 111.343 0.794 0.028 0.013 0.227 H1A C2A #24 C1A 5 1 1 0 111.343 0.794 0.001 0.000 0.070 C1A C2A #24 H2A 1 1 5 0 110.777 0.228 0.028 0.004 0.227 H2A C2A #24 C1A 5 1 1 0 110.777 0.228 -0.001 0.000 0.070 C1A C2A #24 H3A 1 1 5 0 111.486 0.937 0.028 0.015 0.227 H3A C2A #24 C1A 5 1 1 0 111.486 0.937 0.003 0.001 0.070 H1A C2A #24 H2A 5 1 5 0 108.176 -0.660 0.001 0.000 0.115 H2A C2A #24 H1A 5 1 5 0 108.176 -0.660 -0.001 0.000 0.115 H1A C2A #24 H3A 5 1 5 0 107.922 -0.914 0.001 0.000 0.115 H3A C2A #24 H1A 5 1 5 0 107.922 -0.914 0.003 -0.001 0.115 H2A C2A #24 H3A 5 1 5 0 106.956 -1.880 -0.001 0.000 0.115 H3A C2A #24 H2A 5 1 5 0 106.956 -1.880 0.003 -0.002 0.115 C1A C3A #25 H4A 1 1 5 0 111.401 0.852 0.040 0.019 0.227 H4A C3A #25 C1A 5 1 1 0 111.401 0.852 0.003 0.000 0.070 C1A C3A #25 H5A 1 1 5 0 111.130 0.581 0.040 0.013 0.227 H5A C3A #25 C1A 5 1 1 0 111.130 0.581 0.001 0.000 0.070 C1A C3A #25 H6A 1 1 5 0 111.621 1.072 0.040 0.024 0.227 H6A C3A #25 C1A 5 1 1 0 111.621 1.072 0.001 0.000 0.070 H4A C3A #25 H5A 5 1 5 0 107.780 -1.056 0.003 -0.001 0.115 H5A C3A #25 H4A 5 1 5 0 107.780 -1.056 0.001 0.000 0.115 H4A C3A #25 H6A 5 1 5 0 106.944 -1.892 0.003 -0.002 0.115 H6A C3A #25 H4A 5 1 5 0 106.944 -1.892 0.001 -0.001 0.115 H5A C3A #25 H6A 5 1 5 0 107.754 -1.082 0.001 0.000 0.115 H6A C3A #25 H5A 5 1 5 0 107.754 -1.082 0.001 0.000 0.115 C1A C4A #26 H7A 1 1 5 0 111.113 0.564 0.031 0.010 0.227 H7A C4A #26 C1A 5 1 1 0 111.113 0.564 0.004 0.000 0.070 C1A C4A #26 H8A 1 1 5 0 112.014 1.465 0.031 0.026 0.227 H8A C4A #26 C1A 5 1 1 0 112.014 1.465 -0.005 -0.001 0.070 C1A C4A #26 H9A 1 1 5 0 111.681 1.132 0.031 0.020 0.227 H9A C4A #26 C1A 5 1 1 0 111.681 1.132 0.001 0.000 0.070 H7A C4A #26 H8A 5 1 5 0 106.968 -1.868 0.004 -0.002 0.115 H8A C4A #26 H7A 5 1 5 0 106.968 -1.868 -0.005 0.002 0.115 H7A C4A #26 H9A 5 1 5 0 107.054 -1.782 0.004 -0.002 0.115 H9A C4A #26 H7A 5 1 5 0 107.054 -1.782 0.001 -0.001 0.115 H8A C4A #26 H9A 5 1 5 0 107.745 -1.091 -0.005 0.001 0.115 H9A C4A #26 H8A 5 1 5 0 107.745 -1.091 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1541 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #3 C2 #4 H1 25 1 1 5 0 48.846 0.024 0.000 0.000 0.295 P1 C1 #3 C2 #4 H2 25 1 1 5 0 -71.581 0.026 0.000 0.000 0.295 P1 C1 #3 C2 #4 H3 25 1 1 5 0 169.435 0.022 0.000 0.000 0.295 P1 C1 #3 C3 #5 H4 25 1 1 5 0 174.956 0.005 0.000 0.000 0.295 P1 C1 #3 C3 #5 H5 25 1 1 5 0 54.751 0.006 0.000 0.000 0.295 P1 C1 #3 C3 #5 H6 25 1 1 5 0 -65.564 0.006 0.000 0.000 0.295 P1 C1 #3 C4 #6 H7 25 1 1 5 0 178.778 0.000 0.000 0.000 0.295 P1 C1 #3 C4 #6 H8 25 1 1 5 0 59.204 0.000 0.000 0.000 0.295 P1 C1 #3 C4 #6 H9 25 1 1 5 0 -61.762 0.001 0.000 0.000 0.295 P1 P1A #20 C1A #22 C2A 25 25 1 1 0 -49.420 0.022 0.000 0.000 0.300 P1 P1A #20 C1A #22 C3A 25 25 1 1 0 -168.494 0.026 0.000 0.000 0.300 P1 P1A #20 C1A #22 C4A 25 25 1 1 0 72.295 0.030 0.000 0.000 0.300 P1 P1A #20 C5A #23 H10A 25 25 1 5 0 -47.036 0.033 0.000 0.000 0.300 P1 P1A #20 C5A #23 H11A 25 25 1 5 0 73.308 0.035 0.000 0.000 0.300 P1 P1A #20 C5A #23 H12A 25 25 1 5 0 -167.507 0.031 0.000 0.000 0.300 S1 P1 #1 C1 #3 C2 72 25 1 1 0 -77.251 0.057 0.000 0.000 0.300 S1 P1 #1 C1 #3 C3 72 25 1 1 0 41.822 0.063 0.000 0.000 0.300 S1 P1 #1 C1 #3 C4 72 25 1 1 0 161.034 0.068 0.000 0.000 0.300 S1 P1 #1 C5 #7 H10 72 25 1 5 0 168.904 0.020 0.000 0.000 0.243 S1 P1 #1 C5 #7 H11 72 25 1 5 0 48.560 0.021 0.000 0.000 0.243 S1 P1 #1 C5 #7 H12 72 25 1 5 0 -70.625 0.018 0.000 0.000 0.243 S1 P1 #1 P1A #20 S1A 72 25 25 72 0 -180.000 0.000 0.000 0.000 0.267 S1 P1 #1 P1A #20 C1A 72 25 25 1 0 -52.595 0.010 0.000 0.000 0.267 S1 P1 #1 P1A #20 C5A 72 25 25 1 0 57.881 0.001 0.000 0.000 0.267 C1 P1 #1 C5 #7 H10 1 25 1 5 0 -69.807 0.149 0.000 0.152 0.235 C1 P1 #1 C5 #7 H11 1 25 1 5 0 169.849 0.021 0.000 0.152 0.235 C1 P1 #1 C5 #7 H12 1 25 1 5 0 50.664 0.105 0.000 0.152 0.235 C1 P1 #1 P1A #20 S1A 1 25 25 72 0 52.595 0.010 0.000 0.000 0.267 C1 P1 #1 P1A #20 C1A 1 25 25 1 0 -180.000 0.000 0.000 0.000 0.267 C1 P1 #1 P1A #20 C5A 1 25 25 1 0 -69.524 0.016 0.000 0.000 0.267 C2 C1 #3 P1 #1 C5 1 1 25 1 0 162.121 0.028 0.000 -0.207 0.232 C2 C1 #3 P1 #1 P1A 1 1 25 25 0 49.420 0.022 0.000 0.000 0.300 C2 C1 #3 C3 #5 H4 1 1 1 5 0 -64.259 -0.050 0.639 -0.630 0.264 C2 C1 #3 C3 #5 H5 1 1 1 5 0 175.536 0.001 0.639 -0.630 0.264 C2 C1 #3 C3 #5 H6 1 1 1 5 0 55.221 0.081 0.639 -0.630 0.264 C2 C1 #3 C4 #6 H7 1 1 1 5 0 55.693 0.073 0.639 -0.630 0.264 C2 C1 #3 C4 #6 H8 1 1 1 5 0 -63.882 -0.045 0.639 -0.630 0.264 C2 C1 #3 C4 #6 H9 1 1 1 5 0 175.153 0.001 0.639 -0.630 0.264 C3 C1 #3 P1 #1 C5 1 1 25 1 0 -78.805 -0.147 0.000 -0.207 0.232 C3 C1 #3 P1 #1 P1A 1 1 25 25 0 168.494 0.026 0.000 0.000 0.300 C3 C1 #3 C2 #4 H1 1 1 1 5 0 -71.689 -0.124 0.639 -0.630 0.264 C3 C1 #3 C2 #4 H2 1 1 1 5 0 167.884 0.005 0.639 -0.630 0.264 C3 C1 #3 C2 #4 H3 1 1 1 5 0 48.900 0.193 0.639 -0.630 0.264 C3 C1 #3 C4 #6 H7 1 1 1 5 0 -59.860 0.009 0.639 -0.630 0.264 C3 C1 #3 C4 #6 H8 1 1 1 5 0 -179.434 0.000 0.639 -0.630 0.264 C3 C1 #3 C4 #6 H9 1 1 1 5 0 59.600 0.013 0.639 -0.630 0.264 C4 C1 #3 P1 #1 C5 1 1 25 1 0 40.406 -0.031 0.000 -0.207 0.232 C4 C1 #3 P1 #1 P1A 1 1 25 25 0 -72.295 0.030 0.000 0.000 0.300 C4 C1 #3 C2 #4 H1 1 1 1 5 0 173.653 0.001 0.639 -0.630 0.264 C4 C1 #3 C2 #4 H2 1 1 1 5 0 53.225 0.115 0.639 -0.630 0.264 C4 C1 #3 C2 #4 H3 1 1 1 5 0 -65.759 -0.067 0.639 -0.630 0.264 C4 C1 #3 C3 #5 H4 1 1 1 5 0 51.534 0.145 0.639 -0.630 0.264 C4 C1 #3 C3 #5 H5 1 1 1 5 0 -68.670 -0.098 0.639 -0.630 0.264 C4 C1 #3 C3 #5 H6 1 1 1 5 0 171.014 0.003 0.639 -0.630 0.264 C5 P1 #1 P1A #20 S1A 1 25 25 72 0 -57.881 0.001 0.000 0.000 0.267 C5 P1 #1 P1A #20 C1A 1 25 25 1 0 69.525 0.016 0.000 0.000 0.267 C5 P1 #1 P1A #20 C5A 1 25 25 1 0 -180.000 0.000 0.000 0.000 0.267 H10 C5 #7 P1 #1 P1A 5 1 25 25 0 47.036 0.033 0.000 0.000 0.300 H11 C5 #7 P1 #1 P1A 5 1 25 25 0 -73.308 0.035 0.000 0.000 0.300 H12 C5 #7 P1 #1 P1A 5 1 25 25 0 167.507 0.031 0.000 0.000 0.300 P1A C1A #22 C2A #24 H1A 25 1 1 5 0 -48.846 0.024 0.000 0.000 0.295 P1A C1A #22 C2A #24 H2A 25 1 1 5 0 71.581 0.026 0.000 0.000 0.295 P1A C1A #22 C2A #24 H3A 25 1 1 5 0 -169.435 0.022 0.000 0.000 0.295 P1A C1A #22 C3A #25 H4A 25 1 1 5 0 -174.956 0.005 0.000 0.000 0.295 P1A C1A #22 C3A #25 H5A 25 1 1 5 0 -54.751 0.006 0.000 0.000 0.295 P1A C1A #22 C3A #25 H6A 25 1 1 5 0 65.569 0.006 0.000 0.000 0.295 P1A C1A #22 C4A #26 H7A 25 1 1 5 0 -178.778 0.000 0.000 0.000 0.295 P1A C1A #22 C4A #26 H8A 25 1 1 5 0 -59.204 0.000 0.000 0.000 0.295 P1A C1A #22 C4A #26 H9A 25 1 1 5 0 61.762 0.001 0.000 0.000 0.295 S1A P1A #20 C1A #22 C2A 72 25 1 1 0 77.251 0.057 0.000 0.000 0.300 S1A P1A #20 C1A #22 C3A 72 25 1 1 0 -41.822 0.063 0.000 0.000 0.300 S1A P1A #20 C1A #22 C4A 72 25 1 1 0 -161.034 0.068 0.000 0.000 0.300 S1A P1A #20 C5A #23 H10A 72 25 1 5 0 -168.904 0.020 0.000 0.000 0.243 S1A P1A #20 C5A #23 H11A 72 25 1 5 0 -48.560 0.021 0.000 0.000 0.243 S1A P1A #20 C5A #23 H12A 72 25 1 5 0 70.625 0.018 0.000 0.000 0.243 C1A P1A #20 C5A #23 H10A 1 25 1 5 0 69.807 0.149 0.000 0.152 0.235 C1A P1A #20 C5A #23 H11A 1 25 1 5 0 -169.849 0.021 0.000 0.152 0.235 C1A P1A #20 C5A #23 H12A 1 25 1 5 0 -50.664 0.105 0.000 0.152 0.235 C5A P1A #20 C1A #22 C2A 1 25 1 1 0 -162.121 0.028 0.000 -0.207 0.232 C5A P1A #20 C1A #22 C3A 1 25 1 1 0 78.805 -0.147 0.000 -0.207 0.232 C5A P1A #20 C1A #22 C4A 1 25 1 1 0 -40.406 -0.031 0.000 -0.207 0.232 C2A C1A #22 C3A #25 H4A 1 1 1 5 0 64.259 -0.050 0.639 -0.630 0.264 C2A C1A #22 C3A #25 H5A 1 1 1 5 0 -175.536 0.001 0.639 -0.630 0.264 C2A C1A #22 C3A #25 H6A 1 1 1 5 0 -55.216 0.081 0.639 -0.630 0.264 C2A C1A #22 C4A #26 H7A 1 1 1 5 0 -55.693 0.073 0.639 -0.630 0.264 C2A C1A #22 C4A #26 H8A 1 1 1 5 0 63.882 -0.045 0.639 -0.630 0.264 C2A C1A #22 C4A #26 H9A 1 1 1 5 0 -175.153 0.001 0.639 -0.630 0.264 C3A C1A #22 C2A #24 H1A 1 1 1 5 0 71.689 -0.124 0.639 -0.630 0.264 C3A C1A #22 C2A #24 H2A 1 1 1 5 0 -167.884 0.005 0.639 -0.630 0.264 C3A C1A #22 C2A #24 H3A 1 1 1 5 0 -48.900 0.193 0.639 -0.630 0.264 C3A C1A #22 C4A #26 H7A 1 1 1 5 0 59.860 0.009 0.639 -0.630 0.264 C3A C1A #22 C4A #26 H8A 1 1 1 5 0 179.434 0.000 0.639 -0.630 0.264 C3A C1A #22 C4A #26 H9A 1 1 1 5 0 -59.600 0.013 0.639 -0.630 0.264 C4A C1A #22 C2A #24 H1A 1 1 1 5 0 -173.653 0.001 0.639 -0.630 0.264 C4A C1A #22 C2A #24 H2A 1 1 1 5 0 -53.225 0.115 0.639 -0.630 0.264 C4A C1A #22 C2A #24 H3A 1 1 1 5 0 65.759 -0.067 0.639 -0.630 0.264 C4A C1A #22 C3A #25 H4A 1 1 1 5 0 -51.534 0.145 0.639 -0.630 0.264 C4A C1A #22 C3A #25 H5A 1 1 1 5 0 68.670 -0.098 0.639 -0.630 0.264 C4A C1A #22 C3A #25 H6A 1 1 1 5 0 -171.009 0.003 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 1.8463 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 43.289 19.723 64.253 -44.530 21.720 1.846 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 S1 #2 3.793 0.105 0.713 -0.608 0.000 4.393 0.117 C3 #5 S1 #2 3.409 1.128 2.337 -1.209 0.000 4.393 0.117 C4 #6 S1 #2 4.556 -0.111 0.073 -0.184 0.000 4.393 0.117 C5 #7 C2 #4 4.234 -0.058 0.026 -0.084 0.000 3.938 0.068 C5 #7 C3 #5 3.479 0.011 0.315 -0.304 0.000 3.938 0.068 C5 #7 C4 #6 3.104 0.516 1.151 -0.635 0.000 3.938 0.068 H1 #8 P1 #1 2.921 0.105 0.462 -0.357 0.000 3.449 0.061 H1 #8 S1 #2 3.321 0.252 0.587 -0.334 0.000 4.182 0.037 H1 #8 C3 #5 2.839 0.211 0.473 -0.262 0.000 3.599 0.028 H1 #8 C4 #6 3.458 -0.026 0.046 -0.073 0.000 3.599 0.028 H2 #9 P1 #1 3.116 -0.020 0.215 -0.235 0.000 3.449 0.061 H2 #9 S1 #2 4.351 -0.035 0.022 -0.058 0.000 4.182 0.037 H2 #9 C3 #5 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H2 #9 C4 #6 2.676 0.488 0.870 -0.382 0.000 3.599 0.028 H3 #10 P1 #1 3.802 -0.047 0.017 -0.064 0.000 3.449 0.061 H3 #10 C3 #5 2.654 0.543 0.946 -0.403 0.000 3.599 0.028 H3 #10 C4 #6 2.791 0.274 0.565 -0.292 0.000 3.599 0.028 H4 #11 P1 #1 3.811 -0.046 0.017 -0.063 0.000 3.449 0.061 H4 #11 S1 #2 4.473 -0.032 0.016 -0.048 0.000 4.182 0.037 H4 #11 C2 #4 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H4 #11 C4 #6 2.650 0.553 0.960 -0.407 0.000 3.599 0.028 H4 #11 H3 #10 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H5 #12 P1 #1 2.969 0.061 0.383 -0.321 0.000 3.449 0.061 H5 #12 S1 #2 3.507 0.085 0.320 -0.235 0.000 4.182 0.037 H5 #12 C2 #4 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H5 #12 C4 #6 2.788 0.278 0.572 -0.294 0.000 3.599 0.028 H5 #12 C5 #7 3.058 0.044 0.206 -0.162 0.000 3.599 0.028 H6 #13 P1 #1 3.074 -0.003 0.254 -0.257 0.000 3.449 0.061 H6 #13 S1 #2 3.011 0.964 1.589 -0.626 0.000 4.182 0.037 H6 #13 C2 #4 2.708 0.420 0.774 -0.355 0.000 3.599 0.028 H6 #13 C4 #6 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028 H6 #13 H1 #8 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 H6 #13 H3 #10 2.891 -0.021 0.030 -0.051 0.000 2.970 0.022 H7 #14 P1 #1 3.845 -0.045 0.015 -0.059 0.000 3.449 0.061 H7 #14 C2 #4 2.704 0.428 0.785 -0.358 0.000 3.599 0.028 H7 #14 C3 #5 2.711 0.413 0.765 -0.352 0.000 3.599 0.028 H7 #14 H2 #9 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022 H7 #14 H3 #10 2.555 0.022 0.137 -0.115 0.000 2.970 0.022 H7 #14 H4 #11 2.424 0.089 0.250 -0.161 0.000 2.970 0.022 H8 #15 P1 #1 3.082 -0.007 0.245 -0.252 0.000 3.449 0.061 H8 #15 C2 #4 2.780 0.290 0.589 -0.299 0.000 3.599 0.028 H8 #15 C3 #5 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028 H8 #15 C5 #7 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H8 #15 H2 #9 2.518 0.036 0.162 -0.126 0.000 2.970 0.022 H9 #16 P1 #1 3.101 -0.014 0.228 -0.242 0.000 3.449 0.061 H9 #16 C2 #4 3.461 -0.026 0.046 -0.072 0.000 3.599 0.028 H9 #16 C3 #5 2.716 0.403 0.750 -0.348 0.000 3.599 0.028 H9 #16 C5 #7 2.690 0.457 0.826 -0.369 0.000 3.599 0.028 H9 #16 H4 #11 2.951 -0.022 0.023 -0.045 0.000 2.970 0.022 H9 #16 H5 #12 2.584 0.013 0.120 -0.107 0.000 2.970 0.022 H10 #17 S1 #2 4.077 -0.037 0.052 -0.088 0.000 4.182 0.037 H10 #17 C1 #3 3.146 0.013 0.148 -0.135 0.000 3.599 0.028 H10 #17 C4 #6 2.864 0.183 0.431 -0.247 0.000 3.599 0.028 H10 #17 H8 #15 2.817 -0.019 0.042 -0.061 0.000 2.970 0.022 H10 #17 H9 #16 2.374 0.130 0.314 -0.184 0.000 2.970 0.022 H11 #18 S1 #2 3.253 0.349 0.731 -0.382 0.000 4.182 0.037 H11 #18 C1 #3 3.863 -0.024 0.011 -0.035 0.000 3.599 0.028 H12 #19 S1 #2 3.424 0.145 0.419 -0.275 0.000 4.182 0.037 H12 #19 C1 #3 2.966 0.095 0.292 -0.197 0.000 3.599 0.028 H12 #19 C3 #5 3.080 0.035 0.190 -0.155 0.000 3.599 0.028 H12 #19 C4 #6 3.132 0.017 0.156 -0.139 0.000 3.599 0.028 H12 #19 H5 #12 2.366 0.138 0.327 -0.189 0.000 2.970 0.022 H12 #19 H9 #16 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 P1A #20 C2 #4 3.630 -0.111 0.269 -0.380 0.000 3.842 0.131 P1A #20 C4 #6 3.964 -0.126 0.088 -0.214 0.000 3.842 0.131 P1A #20 H1 #8 3.706 -0.052 0.024 -0.076 0.000 3.449 0.061 P1A #20 H2 #9 3.201 -0.042 0.155 -0.197 0.000 3.449 0.061 P1A #20 H8 #15 3.498 -0.060 0.051 -0.111 0.000 3.449 0.061 P1A #20 H10 #17 3.271 -0.053 0.119 -0.171 0.000 3.449 0.061 P1A #20 H11 #18 3.537 -0.059 0.044 -0.103 0.000 3.449 0.061 S1A #21 S1 #2 5.210 -0.202 0.069 -0.271 21.720 4.695 0.268 S1A #21 C1 #3 4.010 -0.058 0.366 -0.424 0.000 4.393 0.117 S1A #21 C2 #4 4.212 -0.109 0.199 -0.307 0.000 4.393 0.117 S1A #21 C4 #6 3.767 0.136 0.771 -0.635 0.000 4.393 0.117 S1A #21 C5 #7 3.889 0.013 0.530 -0.517 0.000 4.393 0.117 S1A #21 H2 #9 3.469 0.110 0.362 -0.252 0.000 4.182 0.037 S1A #21 H7 #14 4.580 -0.030 0.011 -0.041 0.000 4.182 0.037 S1A #21 H8 #15 2.862 1.681 2.546 -0.865 0.000 4.182 0.037 S1A #21 H9 #16 4.189 -0.037 0.037 -0.074 0.000 4.182 0.037 S1A #21 H10 #17 3.310 0.266 0.608 -0.341 0.000 4.182 0.037 S1A #21 H11 #18 4.341 -0.035 0.023 -0.059 0.000 4.182 0.037 C1A #22 S1 #2 4.010 -0.058 0.366 -0.424 0.000 4.393 0.117 C1A #22 C5 #7 3.985 -0.067 0.058 -0.125 0.000 3.938 0.068 C1A #22 H11 #18 3.707 -0.027 0.019 -0.046 0.000 3.599 0.028 C5A #23 S1 #2 3.889 0.013 0.530 -0.517 0.000 4.393 0.117 C5A #23 C1 #3 3.985 -0.067 0.058 -0.125 0.000 3.938 0.068 C5A #23 C2 #4 3.461 0.021 0.335 -0.314 0.000 3.938 0.068 C5A #23 H1 #8 3.167 0.008 0.137 -0.129 0.000 3.599 0.028 C5A #23 H2 #9 2.937 0.116 0.326 -0.210 0.000 3.599 0.028 C2A #24 P1 #1 3.630 -0.111 0.269 -0.380 0.000 3.842 0.131 C2A #24 S1 #2 4.212 -0.109 0.199 -0.307 0.000 4.393 0.117 C2A #24 C5 #7 3.461 0.021 0.335 -0.314 0.000 3.938 0.068 C2A #24 H10 #17 3.591 -0.028 0.029 -0.057 0.000 3.599 0.028 C2A #24 H11 #18 2.837 0.214 0.476 -0.263 0.000 3.599 0.028 C2A #24 S1A #21 3.793 0.105 0.713 -0.608 0.000 4.393 0.117 C2A #24 C5A #23 4.234 -0.058 0.026 -0.084 0.000 3.938 0.068 C3A #25 S1A #21 3.409 1.128 2.337 -1.209 0.000 4.393 0.117 C3A #25 C5A #23 3.479 0.011 0.315 -0.304 0.000 3.938 0.068 C4A #26 P1 #1 3.964 -0.126 0.088 -0.214 0.000 3.842 0.131 C4A #26 S1 #2 3.767 0.136 0.771 -0.635 0.000 4.393 0.117 C4A #26 S1A #21 4.556 -0.111 0.073 -0.184 0.000 4.393 0.117 C4A #26 C5A #23 3.104 0.516 1.151 -0.635 0.000 3.938 0.068 H10A #27 P1 #1 3.271 -0.053 0.119 -0.171 0.000 3.449 0.061 H10A #27 S1 #2 3.310 0.266 0.608 -0.341 0.000 4.182 0.037 H10A #27 C2 #4 3.591 -0.028 0.029 -0.057 0.000 3.599 0.028 H10A #27 H1 #8 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022 H10A #27 S1A #21 4.077 -0.037 0.052 -0.088 0.000 4.182 0.037 H10A #27 C1A #22 3.146 0.013 0.148 -0.135 0.000 3.599 0.028 H10A #27 C4A #26 2.864 0.183 0.431 -0.247 0.000 3.599 0.028 H11A #28 P1 #1 3.537 -0.059 0.044 -0.103 0.000 3.449 0.061 H11A #28 S1 #2 4.341 -0.035 0.023 -0.059 0.000 4.182 0.037 H11A #28 C1 #3 3.707 -0.027 0.019 -0.046 0.000 3.599 0.028 H11A #28 C2 #4 2.837 0.214 0.476 -0.263 0.000 3.599 0.028 H11A #28 H1 #8 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022 H11A #28 H2 #9 2.147 0.531 0.882 -0.352 0.000 2.970 0.022 H11A #28 S1A #21 3.253 0.349 0.731 -0.382 0.000 4.182 0.037 H11A #28 C1A #22 3.863 -0.024 0.011 -0.035 0.000 3.599 0.028 H12A #29 S1A #21 3.424 0.145 0.419 -0.275 0.000 4.182 0.037 H12A #29 C1A #22 2.966 0.095 0.292 -0.197 0.000 3.599 0.028 H12A #29 C3A #25 3.080 0.035 0.190 -0.155 0.000 3.599 0.028 H12A #29 C4A #26 3.132 0.017 0.156 -0.139 0.000 3.599 0.028 H1A #30 P1 #1 3.706 -0.052 0.024 -0.076 0.000 3.449 0.061 H1A #30 C5 #7 3.167 0.008 0.137 -0.129 0.000 3.599 0.028 H1A #30 H10 #17 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022 H1A #30 H11 #18 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022 H1A #30 P1A #20 2.921 0.105 0.462 -0.357 0.000 3.449 0.061 H1A #30 S1A #21 3.321 0.252 0.587 -0.334 0.000 4.182 0.037 H1A #30 C3A #25 2.839 0.211 0.473 -0.262 0.000 3.599 0.028 H1A #30 C4A #26 3.458 -0.026 0.046 -0.073 0.000 3.599 0.028 H2A #31 P1 #1 3.201 -0.042 0.155 -0.197 0.000 3.449 0.061 H2A #31 S1 #2 3.469 0.110 0.362 -0.252 0.000 4.182 0.037 H2A #31 C5 #7 2.937 0.116 0.326 -0.210 0.000 3.599 0.028 H2A #31 H11 #18 2.147 0.531 0.882 -0.352 0.000 2.970 0.022 H2A #31 P1A #20 3.116 -0.020 0.215 -0.235 0.000 3.449 0.061 H2A #31 S1A #21 4.351 -0.035 0.022 -0.058 0.000 4.182 0.037 H2A #31 C3A #25 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H2A #31 C4A #26 2.676 0.488 0.870 -0.382 0.000 3.599 0.028 H3A #32 P1A #20 3.802 -0.047 0.017 -0.064 0.000 3.449 0.061 H3A #32 C3A #25 2.654 0.543 0.946 -0.403 0.000 3.599 0.028 H3A #32 C4A #26 2.791 0.274 0.565 -0.292 0.000 3.599 0.028 H4A #33 P1A #20 3.811 -0.046 0.017 -0.063 0.000 3.449 0.061 H4A #33 S1A #21 4.473 -0.032 0.016 -0.048 0.000 4.182 0.037 H4A #33 C2A #24 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H4A #33 C4A #26 2.650 0.553 0.960 -0.407 0.000 3.599 0.028 H4A #33 H3A #32 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H5A #34 P1A #20 2.969 0.061 0.383 -0.321 0.000 3.449 0.061 H5A #34 S1A #21 3.507 0.085 0.320 -0.235 0.000 4.182 0.037 H5A #34 C5A #23 3.058 0.044 0.206 -0.162 0.000 3.599 0.028 H5A #34 C2A #24 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H5A #34 C4A #26 2.788 0.278 0.572 -0.294 0.000 3.599 0.028 H5A #34 H12A #29 2.366 0.138 0.327 -0.189 0.000 2.970 0.022 H6A #35 P1A #20 3.074 -0.003 0.254 -0.257 0.000 3.449 0.061 H6A #35 S1A #21 3.011 0.964 1.589 -0.625 0.000 4.182 0.037 H6A #35 C2A #24 2.708 0.420 0.774 -0.355 0.000 3.599 0.028 H6A #35 C4A #26 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028 H6A #35 H1A #30 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 H6A #35 H3A #32 2.891 -0.021 0.030 -0.051 0.000 2.970 0.022 H7A #36 S1 #2 4.580 -0.030 0.011 -0.041 0.000 4.182 0.037 H7A #36 P1A #20 3.845 -0.045 0.015 -0.059 0.000 3.449 0.061 H7A #36 C2A #24 2.704 0.428 0.785 -0.358 0.000 3.599 0.028 H7A #36 C3A #25 2.711 0.413 0.765 -0.352 0.000 3.599 0.028 H7A #36 H2A #31 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022 H7A #36 H3A #32 2.555 0.022 0.137 -0.115 0.000 2.970 0.022 H7A #36 H4A #33 2.424 0.089 0.250 -0.161 0.000 2.970 0.022 H8A #37 P1 #1 3.498 -0.060 0.051 -0.111 0.000 3.449 0.061 H8A #37 S1 #2 2.862 1.681 2.546 -0.865 0.000 4.182 0.037 H8A #37 P1A #20 3.082 -0.007 0.245 -0.252 0.000 3.449 0.061 H8A #37 C5A #23 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H8A #37 C2A #24 2.780 0.290 0.589 -0.299 0.000 3.599 0.028 H8A #37 C3A #25 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028 H8A #37 H10A #27 2.817 -0.019 0.042 -0.061 0.000 2.970 0.022 H8A #37 H2A #31 2.518 0.036 0.162 -0.126 0.000 2.970 0.022 H9A #38 S1 #2 4.189 -0.037 0.037 -0.074 0.000 4.182 0.037 H9A #38 P1A #20 3.101 -0.014 0.228 -0.242 0.000 3.449 0.061 H9A #38 C5A #23 2.690 0.457 0.826 -0.369 0.000 3.599 0.028 H9A #38 C2A #24 3.461 -0.026 0.046 -0.072 0.000 3.599 0.028 H9A #38 C3A #25 2.716 0.403 0.750 -0.348 0.000 3.599 0.028 H9A #38 H10A #27 2.374 0.130 0.314 -0.184 0.000 2.970 0.022 H9A #38 H12A #29 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H9A #38 H4A #33 2.951 -0.022 0.023 -0.045 0.000 2.970 0.022 H9A #38 H5A #34 2.584 0.013 0.120 -0.107 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS(METHYL-T-BUTYL-PHOSPHINE-SULFIDE)-SULFANE 981051406 New Structure Name/Conformational Index: BUPSLD10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PTET P2 #2 PTET S1 #3 S-P S2 #4 S-P S3 #5 S C11 #6 CR C12 #7 CR C13 #8 CR C14 #9 CR C15 #10 CR C21 #11 CR C22 #12 CR C23 #13 CR C24 #14 CR C25 #15 CR H121 #16 HC H122 #17 HC H123 #18 HC H131 #19 HC H132 #20 HC H133 #21 HC H141 #22 HC H142 #23 HC H143 #24 HC H151 #25 HC H152 #26 HC H153 #27 HC H221 #28 HC H222 #29 HC H223 #30 HC H231 #31 HC H232 #32 HC H233 #33 HC H241 #34 HC H242 #35 HC H243 #36 HC H251 #37 HC H252 #38 HC H253 #39 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 P2 #2 25 S1 #3 72 S2 #4 72 S3 #5 15 C11 #6 1 C12 #7 1 C13 #8 1 C14 #9 1 C15 #10 1 C21 #11 1 C22 #12 1 C23 #13 1 C24 #14 1 C25 #15 1 H121 #16 5 H122 #17 5 H123 #18 5 H131 #19 5 H132 #20 5 H133 #21 5 H141 #22 5 H142 #23 5 H143 #24 5 H151 #25 5 H152 #26 5 H153 #27 5 H221 #28 5 H222 #29 5 H223 #30 5 H231 #31 5 H232 #32 5 H233 #33 5 H241 #34 5 H242 #35 5 H243 #36 5 H251 #37 5 H252 #38 5 H253 #39 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 P2 #2 0.000 S1 #3 0.000 S2 #4 0.000 S3 #5 0.000 C11 #6 0.000 C12 #7 0.000 C13 #8 0.000 C14 #9 0.000 C15 #10 0.000 C21 #11 0.000 C22 #12 0.000 C23 #13 0.000 C24 #14 0.000 C25 #15 0.000 H121 #16 0.000 H122 #17 0.000 H123 #18 0.000 H131 #19 0.000 H132 #20 0.000 H133 #21 0.000 H141 #22 0.000 H142 #23 0.000 H143 #24 0.000 H151 #25 0.000 H152 #26 0.000 H153 #27 0.000 H221 #28 0.000 H222 #29 0.000 H223 #30 0.000 H231 #31 0.000 H232 #32 0.000 H233 #33 0.000 H241 #34 0.000 H242 #35 0.000 H243 #36 0.000 H251 #37 0.000 H252 #38 0.000 H253 #39 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 0.925 P2 #2 0.925 S1 #3 -0.677 S2 #4 -0.677 S3 #5 -0.496 C11 #6 0.000 C12 #7 0.000 C13 #8 0.000 C14 #9 0.000 C15 #10 0.000 C21 #11 0.000 C22 #12 0.000 C23 #13 0.000 C24 #14 0.000 C25 #15 0.000 H121 #16 0.000 H122 #17 0.000 H123 #18 0.000 H131 #19 0.000 H132 #20 0.000 H133 #21 0.000 H141 #22 0.000 H142 #23 0.000 H143 #24 0.000 H151 #25 0.000 H152 #26 0.000 H153 #27 0.000 H221 #28 0.000 H222 #29 0.000 H223 #30 0.000 H231 #31 0.000 H232 #32 0.000 H233 #33 0.000 H241 #34 0.000 H242 #35 0.000 H243 #36 0.000 H251 #37 0.000 H252 #38 0.000 H253 #39 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -16.46524 Bond Stretching 5.38558 Angle Bending 3.90493 Out-of-Plane Bending 0.00000 Stretch-Bend -0.75361 Bond Torsion Rotatable Bonds 0.75078 Ring Bonds 0.00000 Total Torsion 0.75078 Nonbonded vdW Repulsion 62.75849 vdW Attraction -43.96560 Net vdW 18.79289 Electrostatic -44.54580 RMS gradient = 2.39E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 S1 #3 25 72 0 1.964 1.950 0.014 0.050 3.744 P1 #1 S3 #5 25 15 0 2.111 2.112 -0.001 0.000 2.319 P1 #1 C11 #6 25 1 0 1.906 1.810 0.096 1.651 2.980 P1 #1 C15 #10 25 1 0 1.808 1.810 -0.002 0.001 2.980 P2 #2 S2 #4 25 72 0 1.964 1.950 0.014 0.050 3.744 P2 #2 S3 #5 25 15 0 2.111 2.112 -0.001 0.000 2.319 P2 #2 C21 #11 25 1 0 1.906 1.810 0.096 1.649 2.980 P2 #2 C25 #15 25 1 0 1.808 1.810 -0.002 0.001 2.980 C11 #6 C12 #7 1 1 0 1.543 1.508 0.035 0.351 4.258 C11 #6 C13 #8 1 1 0 1.542 1.508 0.034 0.325 4.258 C11 #6 C14 #9 1 1 0 1.541 1.508 0.033 0.304 4.258 C12 #7 H121 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C12 #7 H122 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #7 H123 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C13 #8 H131 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C13 #8 H132 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C13 #8 H133 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C14 #9 H141 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C14 #9 H142 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C14 #9 H143 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C15 #10 H151 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C15 #10 H152 #26 1 5 0 1.092 1.093 -0.001 0.000 4.766 C15 #10 H153 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C21 #11 C22 #12 1 1 0 1.543 1.508 0.035 0.351 4.258 C21 #11 C23 #13 1 1 0 1.542 1.508 0.034 0.325 4.258 C21 #11 C24 #14 1 1 0 1.541 1.508 0.033 0.305 4.258 C22 #12 H221 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C22 #12 H222 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C22 #12 H223 #30 1 5 0 1.096 1.093 0.003 0.003 4.766 C23 #13 H231 #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C23 #13 H232 #32 1 5 0 1.094 1.093 0.001 0.000 4.766 C23 #13 H233 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C24 #14 H241 #34 1 5 0 1.093 1.093 0.000 0.000 4.766 C24 #14 H242 #35 1 5 0 1.094 1.093 0.001 0.000 4.766 C24 #14 H243 #36 1 5 0 1.096 1.093 0.003 0.003 4.766 C25 #15 H251 #37 1 5 0 1.093 1.093 0.000 0.000 4.766 C25 #15 H252 #38 1 5 0 1.092 1.093 -0.001 0.000 4.766 C25 #15 H253 #39 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 5.3856 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 P1 #1 S3 72 25 15 0 116.835 119.729 -2.894 0.175 0.933 S1 P1 #1 C11 72 25 1 0 112.278 111.306 0.972 0.020 0.976 S1 P1 #1 C15 72 25 1 0 111.752 111.306 0.446 0.004 0.976 S3 P1 #1 C11 15 25 1 0 104.923 103.431 1.492 0.052 1.074 S3 P1 #1 C15 15 25 1 0 107.633 103.431 4.202 0.404 1.074 C11 P1 #1 C15 1 25 1 0 102.196 99.158 3.038 0.212 1.072 S2 P2 #2 S3 72 25 15 0 116.838 119.729 -2.891 0.174 0.933 S2 P2 #2 C21 72 25 1 0 112.275 111.306 0.969 0.020 0.976 S2 P2 #2 C25 72 25 1 0 111.751 111.306 0.445 0.004 0.976 S3 P2 #2 C21 15 25 1 0 104.926 103.431 1.495 0.052 1.074 S3 P2 #2 C25 15 25 1 0 107.635 103.431 4.204 0.404 1.074 C21 P2 #2 C25 1 25 1 0 102.192 99.158 3.034 0.212 1.072 P1 S3 #5 P2 25 15 25 0 105.750 99.505 6.245 0.774 0.947 P1 C11 #6 C12 25 1 1 0 109.728 112.356 -2.628 0.124 0.803 P1 C11 #6 C13 25 1 1 0 111.024 112.356 -1.332 0.032 0.803 P1 C11 #6 C14 25 1 1 0 111.572 112.356 -0.784 0.011 0.803 C12 C11 #6 C13 1 1 1 0 108.121 109.608 -1.487 0.042 0.851 C12 C11 #6 C14 1 1 1 0 108.266 109.608 -1.342 0.034 0.851 C13 C11 #6 C14 1 1 1 0 108.020 109.608 -1.588 0.048 0.851 C11 C12 #7 H121 1 1 5 0 111.435 110.549 0.886 0.011 0.636 C11 C12 #7 H122 1 1 5 0 111.250 110.549 0.701 0.007 0.636 C11 C12 #7 H123 1 1 5 0 111.336 110.549 0.787 0.009 0.636 H121 C12 #7 H122 5 1 5 0 107.570 108.836 -1.266 0.018 0.516 H121 C12 #7 H123 5 1 5 0 107.421 108.836 -1.415 0.023 0.516 H122 C12 #7 H123 5 1 5 0 107.628 108.836 -1.208 0.017 0.516 C11 C13 #8 H131 1 1 5 0 111.142 110.549 0.593 0.005 0.636 C11 C13 #8 H132 1 1 5 0 111.465 110.549 0.916 0.012 0.636 C11 C13 #8 H133 1 1 5 0 111.597 110.549 1.048 0.015 0.636 H131 C13 #8 H132 5 1 5 0 107.455 108.836 -1.381 0.022 0.516 H131 C13 #8 H133 5 1 5 0 107.403 108.836 -1.433 0.023 0.516 H132 C13 #8 H133 5 1 5 0 107.563 108.836 -1.273 0.018 0.516 C11 C14 #9 H141 1 1 5 0 111.768 110.549 1.219 0.021 0.636 C11 C14 #9 H142 1 1 5 0 111.455 110.549 0.906 0.011 0.636 C11 C14 #9 H143 1 1 5 0 111.093 110.549 0.544 0.004 0.636 H141 C14 #9 H142 5 1 5 0 107.640 108.836 -1.196 0.016 0.516 H141 C14 #9 H143 5 1 5 0 107.404 108.836 -1.432 0.023 0.516 H142 C14 #9 H143 5 1 5 0 107.254 108.836 -1.582 0.029 0.516 P1 C15 #10 H151 25 1 5 0 111.060 109.486 1.574 0.026 0.487 P1 C15 #10 H152 25 1 5 0 111.536 109.486 2.050 0.044 0.487 P1 C15 #10 H153 25 1 5 0 110.392 109.486 0.906 0.009 0.487 H151 C15 #10 H152 5 1 5 0 108.312 108.836 -0.524 0.003 0.516 H151 C15 #10 H153 5 1 5 0 106.951 108.836 -1.885 0.041 0.516 H152 C15 #10 H153 5 1 5 0 108.434 108.836 -0.402 0.002 0.516 P2 C21 #11 C22 25 1 1 0 109.732 112.356 -2.624 0.123 0.803 P2 C21 #11 C23 25 1 1 0 111.033 112.356 -1.323 0.031 0.803 P2 C21 #11 C24 25 1 1 0 111.575 112.356 -0.781 0.011 0.803 C22 C21 #11 C23 1 1 1 0 108.115 109.608 -1.493 0.042 0.851 C22 C21 #11 C24 1 1 1 0 108.257 109.608 -1.351 0.034 0.851 C23 C21 #11 C24 1 1 1 0 108.017 109.608 -1.591 0.048 0.851 C21 C22 #12 H221 1 1 5 0 111.334 110.549 0.785 0.009 0.636 C21 C22 #12 H222 1 1 5 0 111.438 110.549 0.889 0.011 0.636 C21 C22 #12 H223 1 1 5 0 111.260 110.549 0.711 0.007 0.636 H221 C22 #12 H222 5 1 5 0 107.412 108.836 -1.424 0.023 0.516 H221 C22 #12 H223 5 1 5 0 107.624 108.836 -1.212 0.017 0.516 H222 C22 #12 H223 5 1 5 0 107.570 108.836 -1.266 0.018 0.516 C21 C23 #13 H231 1 1 5 0 111.149 110.549 0.600 0.005 0.636 C21 C23 #13 H232 1 1 5 0 111.592 110.549 1.043 0.015 0.636 C21 C23 #13 H233 1 1 5 0 111.462 110.549 0.913 0.012 0.636 H231 C23 #13 H232 5 1 5 0 107.404 108.836 -1.432 0.023 0.516 H231 C23 #13 H233 5 1 5 0 107.454 108.836 -1.382 0.022 0.516 H232 C23 #13 H233 5 1 5 0 107.564 108.836 -1.272 0.018 0.516 C21 C24 #14 H241 1 1 5 0 111.771 110.549 1.222 0.021 0.636 C21 C24 #14 H242 1 1 5 0 111.450 110.549 0.901 0.011 0.636 C21 C24 #14 H243 1 1 5 0 111.102 110.549 0.553 0.004 0.636 H241 C24 #14 H242 5 1 5 0 107.636 108.836 -1.200 0.016 0.516 H241 C24 #14 H243 5 1 5 0 107.407 108.836 -1.429 0.023 0.516 H242 C24 #14 H243 5 1 5 0 107.249 108.836 -1.587 0.029 0.516 P2 C25 #15 H251 25 1 5 0 111.063 109.486 1.577 0.026 0.487 P2 C25 #15 H252 25 1 5 0 111.536 109.486 2.050 0.044 0.487 P2 C25 #15 H253 25 1 5 0 110.392 109.486 0.906 0.009 0.487 H251 C25 #15 H252 5 1 5 0 108.311 108.836 -0.525 0.003 0.516 H251 C25 #15 H253 5 1 5 0 106.948 108.836 -1.888 0.041 0.516 H252 C25 #15 H253 5 1 5 0 108.435 108.836 -0.401 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 3.9049 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 P1 #1 S3 72 25 15 0 116.835 -2.894 0.014 -0.025 0.250 S3 P1 #1 S1 15 25 72 0 116.835 -2.894 -0.001 0.002 0.250 S1 P1 #1 C11 72 25 1 0 112.278 0.972 0.014 0.008 0.250 C11 P1 #1 S1 1 25 72 0 112.278 0.972 0.096 0.059 0.250 S1 P1 #1 C15 72 25 1 0 111.752 0.446 0.014 0.004 0.250 C15 P1 #1 S1 1 25 72 0 111.752 0.446 -0.002 0.000 0.250 S3 P1 #1 C11 15 25 1 0 104.923 1.492 -0.001 -0.001 0.250 C11 P1 #1 S3 1 25 15 0 104.923 1.492 0.096 0.090 0.250 S3 P1 #1 C15 15 25 1 0 107.633 4.202 -0.001 -0.003 0.250 C15 P1 #1 S3 1 25 15 0 107.633 4.202 -0.002 -0.004 0.250 C11 P1 #1 C15 1 25 1 0 102.196 3.038 0.096 0.221 0.300 C15 P1 #1 C11 1 25 1 0 102.196 3.038 -0.002 -0.004 0.300 S2 P2 #2 S3 72 25 15 0 116.838 -2.891 0.014 -0.025 0.250 S3 P2 #2 S2 15 25 72 0 116.838 -2.891 -0.001 0.002 0.250 S2 P2 #2 C21 72 25 1 0 112.275 0.969 0.014 0.008 0.250 C21 P2 #2 S2 1 25 72 0 112.275 0.969 0.096 0.059 0.250 S2 P2 #2 C25 72 25 1 0 111.751 0.445 0.014 0.004 0.250 C25 P2 #2 S2 1 25 72 0 111.751 0.445 -0.002 0.000 0.250 S3 P2 #2 C21 15 25 1 0 104.926 1.495 -0.001 -0.001 0.250 C21 P2 #2 S3 1 25 15 0 104.926 1.495 0.096 0.090 0.250 S3 P2 #2 C25 15 25 1 0 107.635 4.204 -0.001 -0.003 0.250 C25 P2 #2 S3 1 25 15 0 107.635 4.204 -0.002 -0.004 0.250 C21 P2 #2 C25 1 25 1 0 102.192 3.034 0.096 0.220 0.300 C25 P2 #2 C21 1 25 1 0 102.192 3.034 -0.002 -0.004 0.300 P1 S3 #5 P2 25 15 25 0 105.750 6.245 -0.001 -0.004 0.250 P2 S3 #5 P1 25 15 25 0 105.750 6.245 -0.001 -0.005 0.250 P1 C11 #6 C12 25 1 1 0 109.728 -2.628 0.096 -0.318 0.500 C12 C11 #6 P1 1 1 25 0 109.728 -2.628 0.035 -0.069 0.300 P1 C11 #6 C13 25 1 1 0 111.024 -1.332 0.096 -0.161 0.500 C13 C11 #6 P1 1 1 25 0 111.024 -1.332 0.034 -0.034 0.300 P1 C11 #6 C14 25 1 1 0 111.572 -0.784 0.096 -0.095 0.500 C14 C11 #6 P1 1 1 25 0 111.572 -0.784 0.033 -0.019 0.300 C12 C11 #6 C13 1 1 1 0 108.121 -1.487 0.035 -0.027 0.206 C13 C11 #6 C12 1 1 1 0 108.121 -1.487 0.034 -0.026 0.206 C12 C11 #6 C14 1 1 1 0 108.266 -1.342 0.035 -0.024 0.206 C14 C11 #6 C12 1 1 1 0 108.266 -1.342 0.033 -0.023 0.206 C13 C11 #6 C14 1 1 1 0 108.020 -1.588 0.034 -0.028 0.206 C14 C11 #6 C13 1 1 1 0 108.020 -1.588 0.033 -0.027 0.206 C11 C12 #7 H121 1 1 5 0 111.435 0.886 0.035 0.018 0.227 H121 C12 #7 C11 5 1 1 0 111.435 0.886 0.001 0.000 0.070 C11 C12 #7 H122 1 1 5 0 111.250 0.701 0.035 0.014 0.227 H122 C12 #7 C11 5 1 1 0 111.250 0.701 0.003 0.000 0.070 C11 C12 #7 H123 1 1 5 0 111.336 0.787 0.035 0.016 0.227 H123 C12 #7 C11 5 1 1 0 111.336 0.787 0.001 0.000 0.070 H121 C12 #7 H122 5 1 5 0 107.570 -1.266 0.001 0.000 0.115 H122 C12 #7 H121 5 1 5 0 107.570 -1.266 0.003 -0.001 0.115 H121 C12 #7 H123 5 1 5 0 107.421 -1.415 0.001 0.000 0.115 H123 C12 #7 H121 5 1 5 0 107.421 -1.415 0.001 0.000 0.115 H122 C12 #7 H123 5 1 5 0 107.628 -1.208 0.003 -0.001 0.115 H123 C12 #7 H122 5 1 5 0 107.628 -1.208 0.001 0.000 0.115 C11 C13 #8 H131 1 1 5 0 111.142 0.593 0.034 0.011 0.227 H131 C13 #8 C11 5 1 1 0 111.142 0.593 0.003 0.000 0.070 C11 C13 #8 H132 1 1 5 0 111.465 0.916 0.034 0.018 0.227 H132 C13 #8 C11 5 1 1 0 111.465 0.916 0.000 0.000 0.070 C11 C13 #8 H133 1 1 5 0 111.597 1.048 0.034 0.020 0.227 H133 C13 #8 C11 5 1 1 0 111.597 1.048 0.001 0.000 0.070 H131 C13 #8 H132 5 1 5 0 107.455 -1.381 0.003 -0.001 0.115 H132 C13 #8 H131 5 1 5 0 107.455 -1.381 0.000 0.000 0.115 H131 C13 #8 H133 5 1 5 0 107.403 -1.433 0.003 -0.001 0.115 H133 C13 #8 H131 5 1 5 0 107.403 -1.433 0.001 0.000 0.115 H132 C13 #8 H133 5 1 5 0 107.563 -1.273 0.000 0.000 0.115 H133 C13 #8 H132 5 1 5 0 107.563 -1.273 0.001 0.000 0.115 C11 C14 #9 H141 1 1 5 0 111.768 1.219 0.033 0.023 0.227 H141 C14 #9 C11 5 1 1 0 111.768 1.219 0.000 0.000 0.070 C11 C14 #9 H142 1 1 5 0 111.455 0.906 0.033 0.017 0.227 H142 C14 #9 C11 5 1 1 0 111.455 0.906 0.001 0.000 0.070 C11 C14 #9 H143 1 1 5 0 111.093 0.544 0.033 0.010 0.227 H143 C14 #9 C11 5 1 1 0 111.093 0.544 0.003 0.000 0.070 H141 C14 #9 H142 5 1 5 0 107.640 -1.196 0.000 0.000 0.115 H142 C14 #9 H141 5 1 5 0 107.640 -1.196 0.001 0.000 0.115 H141 C14 #9 H143 5 1 5 0 107.404 -1.432 0.000 0.000 0.115 H143 C14 #9 H141 5 1 5 0 107.404 -1.432 0.003 -0.001 0.115 H142 C14 #9 H143 5 1 5 0 107.254 -1.582 0.001 0.000 0.115 H143 C14 #9 H142 5 1 5 0 107.254 -1.582 0.003 -0.001 0.115 P1 C15 #10 H151 25 1 5 0 111.060 1.574 -0.002 -0.002 0.350 H151 C15 #10 P1 5 1 25 0 111.060 1.574 0.000 0.000 0.050 P1 C15 #10 H152 25 1 5 0 111.536 2.050 -0.002 -0.003 0.350 H152 C15 #10 P1 5 1 25 0 111.536 2.050 -0.001 0.000 0.050 P1 C15 #10 H153 25 1 5 0 110.392 0.906 -0.002 -0.001 0.350 H153 C15 #10 P1 5 1 25 0 110.392 0.906 0.000 0.000 0.050 H151 C15 #10 H152 5 1 5 0 108.312 -0.524 0.000 0.000 0.115 H152 C15 #10 H151 5 1 5 0 108.312 -0.524 -0.001 0.000 0.115 H151 C15 #10 H153 5 1 5 0 106.951 -1.885 0.000 0.000 0.115 H153 C15 #10 H151 5 1 5 0 106.951 -1.885 0.000 0.000 0.115 H152 C15 #10 H153 5 1 5 0 108.434 -0.402 -0.001 0.000 0.115 H153 C15 #10 H152 5 1 5 0 108.434 -0.402 0.000 0.000 0.115 P2 C21 #11 C22 25 1 1 0 109.732 -2.624 0.096 -0.317 0.500 C22 C21 #11 P2 1 1 25 0 109.732 -2.624 0.035 -0.069 0.300 P2 C21 #11 C23 25 1 1 0 111.033 -1.323 0.096 -0.160 0.500 C23 C21 #11 P2 1 1 25 0 111.033 -1.323 0.034 -0.034 0.300 P2 C21 #11 C24 25 1 1 0 111.575 -0.781 0.096 -0.094 0.500 C24 C21 #11 P2 1 1 25 0 111.575 -0.781 0.033 -0.019 0.300 C22 C21 #11 C23 1 1 1 0 108.115 -1.493 0.035 -0.027 0.206 C23 C21 #11 C22 1 1 1 0 108.115 -1.493 0.034 -0.026 0.206 C22 C21 #11 C24 1 1 1 0 108.257 -1.351 0.035 -0.024 0.206 C24 C21 #11 C22 1 1 1 0 108.257 -1.351 0.033 -0.023 0.206 C23 C21 #11 C24 1 1 1 0 108.017 -1.591 0.034 -0.028 0.206 C24 C21 #11 C23 1 1 1 0 108.017 -1.591 0.033 -0.027 0.206 C21 C22 #12 H221 1 1 5 0 111.334 0.785 0.035 0.016 0.227 H221 C22 #12 C21 5 1 1 0 111.334 0.785 0.001 0.000 0.070 C21 C22 #12 H222 1 1 5 0 111.438 0.889 0.035 0.018 0.227 H222 C22 #12 C21 5 1 1 0 111.438 0.889 0.001 0.000 0.070 C21 C22 #12 H223 1 1 5 0 111.260 0.711 0.035 0.014 0.227 H223 C22 #12 C21 5 1 1 0 111.260 0.711 0.003 0.000 0.070 H221 C22 #12 H222 5 1 5 0 107.412 -1.424 0.001 -0.001 0.115 H222 C22 #12 H221 5 1 5 0 107.412 -1.424 0.001 0.000 0.115 H221 C22 #12 H223 5 1 5 0 107.624 -1.212 0.001 0.000 0.115 H223 C22 #12 H221 5 1 5 0 107.624 -1.212 0.003 -0.001 0.115 H222 C22 #12 H223 5 1 5 0 107.570 -1.266 0.001 0.000 0.115 H223 C22 #12 H222 5 1 5 0 107.570 -1.266 0.003 -0.001 0.115 C21 C23 #13 H231 1 1 5 0 111.149 0.600 0.034 0.012 0.227 H231 C23 #13 C21 5 1 1 0 111.149 0.600 0.003 0.000 0.070 C21 C23 #13 H232 1 1 5 0 111.592 1.043 0.034 0.020 0.227 H232 C23 #13 C21 5 1 1 0 111.592 1.043 0.001 0.000 0.070 C21 C23 #13 H233 1 1 5 0 111.462 0.913 0.034 0.018 0.227 H233 C23 #13 C21 5 1 1 0 111.462 0.913 0.000 0.000 0.070 H231 C23 #13 H232 5 1 5 0 107.404 -1.432 0.003 -0.001 0.115 H232 C23 #13 H231 5 1 5 0 107.404 -1.432 0.001 0.000 0.115 H231 C23 #13 H233 5 1 5 0 107.454 -1.382 0.003 -0.001 0.115 H233 C23 #13 H231 5 1 5 0 107.454 -1.382 0.000 0.000 0.115 H232 C23 #13 H233 5 1 5 0 107.564 -1.272 0.001 0.000 0.115 H233 C23 #13 H232 5 1 5 0 107.564 -1.272 0.000 0.000 0.115 C21 C24 #14 H241 1 1 5 0 111.771 1.222 0.033 0.023 0.227 H241 C24 #14 C21 5 1 1 0 111.771 1.222 0.000 0.000 0.070 C21 C24 #14 H242 1 1 5 0 111.450 0.901 0.033 0.017 0.227 H242 C24 #14 C21 5 1 1 0 111.450 0.901 0.001 0.000 0.070 C21 C24 #14 H243 1 1 5 0 111.102 0.553 0.033 0.010 0.227 H243 C24 #14 C21 5 1 1 0 111.102 0.553 0.003 0.000 0.070 H241 C24 #14 H242 5 1 5 0 107.636 -1.200 0.000 0.000 0.115 H242 C24 #14 H241 5 1 5 0 107.636 -1.200 0.001 0.000 0.115 H241 C24 #14 H243 5 1 5 0 107.407 -1.429 0.000 0.000 0.115 H243 C24 #14 H241 5 1 5 0 107.407 -1.429 0.003 -0.001 0.115 H242 C24 #14 H243 5 1 5 0 107.249 -1.587 0.001 0.000 0.115 H243 C24 #14 H242 5 1 5 0 107.249 -1.587 0.003 -0.001 0.115 P2 C25 #15 H251 25 1 5 0 111.063 1.577 -0.002 -0.002 0.350 H251 C25 #15 P2 5 1 25 0 111.063 1.577 0.000 0.000 0.050 P2 C25 #15 H252 25 1 5 0 111.536 2.050 -0.002 -0.003 0.350 H252 C25 #15 P2 5 1 25 0 111.536 2.050 -0.001 0.000 0.050 P2 C25 #15 H253 25 1 5 0 110.392 0.906 -0.002 -0.001 0.350 H253 C25 #15 P2 5 1 25 0 110.392 0.906 0.000 0.000 0.050 H251 C25 #15 H252 5 1 5 0 108.311 -0.525 0.000 0.000 0.115 H252 C25 #15 H251 5 1 5 0 108.311 -0.525 -0.001 0.000 0.115 H251 C25 #15 H253 5 1 5 0 106.948 -1.888 0.000 0.000 0.115 H253 C25 #15 H251 5 1 5 0 106.948 -1.888 0.000 0.000 0.115 H252 C25 #15 H253 5 1 5 0 108.435 -0.401 -0.001 0.000 0.115 H253 C25 #15 H252 5 1 5 0 108.435 -0.401 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7536 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 S3 #5 P2 #2 S2 25 15 25 72 0 -77.399 0.069 0.000 0.000 0.358 P1 S3 #5 P2 #2 C21 25 15 25 1 0 157.536 0.110 0.000 0.000 0.358 P1 S3 #5 P2 #2 C25 25 15 25 1 0 49.231 0.028 0.000 0.000 0.358 P1 C11 #6 C12 #7 H121 25 1 1 5 0 -60.771 0.000 0.000 0.000 0.295 P1 C11 #6 C12 #7 H122 25 1 1 5 0 179.188 0.000 0.000 0.000 0.295 P1 C11 #6 C12 #7 H123 25 1 1 5 0 59.139 0.000 0.000 0.000 0.295 P1 C11 #6 C13 #8 H131 25 1 1 5 0 -179.465 0.000 0.000 0.000 0.295 P1 C11 #6 C13 #8 H132 25 1 1 5 0 60.693 0.000 0.000 0.000 0.295 P1 C11 #6 C13 #8 H133 25 1 1 5 0 -59.598 0.000 0.000 0.000 0.295 P1 C11 #6 C14 #9 H141 25 1 1 5 0 57.880 0.001 0.000 0.000 0.295 P1 C11 #6 C14 #9 H142 25 1 1 5 0 -62.620 0.001 0.000 0.000 0.295 P1 C11 #6 C14 #9 H143 25 1 1 5 0 177.830 0.001 0.000 0.000 0.295 P2 S3 #5 P1 #1 S1 25 15 25 72 0 -77.397 0.069 0.000 0.000 0.358 P2 S3 #5 P1 #1 C11 25 15 25 1 0 157.537 0.110 0.000 0.000 0.358 P2 S3 #5 P1 #1 C15 25 15 25 1 0 49.230 0.028 0.000 0.000 0.358 P2 C21 #11 C22 #12 H221 25 1 1 5 0 59.136 0.000 0.000 0.000 0.295 P2 C21 #11 C22 #12 H222 25 1 1 5 0 -60.764 0.000 0.000 0.000 0.295 P2 C21 #11 C22 #12 H223 25 1 1 5 0 179.185 0.000 0.000 0.000 0.295 P2 C21 #11 C23 #13 H231 25 1 1 5 0 -179.466 0.000 0.000 0.000 0.295 P2 C21 #11 C23 #13 H232 25 1 1 5 0 -59.597 0.000 0.000 0.000 0.295 P2 C21 #11 C23 #13 H233 25 1 1 5 0 60.690 0.000 0.000 0.000 0.295 P2 C21 #11 C24 #14 H241 25 1 1 5 0 57.869 0.001 0.000 0.000 0.295 P2 C21 #11 C24 #14 H242 25 1 1 5 0 -62.625 0.001 0.000 0.000 0.295 P2 C21 #11 C24 #14 H243 25 1 1 5 0 177.830 0.001 0.000 0.000 0.295 S1 P1 #1 C11 #6 C12 72 25 1 1 0 -64.561 0.004 0.000 0.000 0.300 S1 P1 #1 C11 #6 C13 72 25 1 1 0 54.899 0.005 0.000 0.000 0.300 S1 P1 #1 C11 #6 C14 72 25 1 1 0 175.451 0.004 0.000 0.000 0.300 S1 P1 #1 C15 #10 H151 72 25 1 5 0 -62.737 0.001 0.000 0.000 0.243 S1 P1 #1 C15 #10 H152 72 25 1 5 0 176.339 0.002 0.000 0.000 0.243 S1 P1 #1 C15 #10 H153 72 25 1 5 0 55.717 0.003 0.000 0.000 0.243 S2 P2 #2 C21 #11 C22 72 25 1 1 0 -64.567 0.004 0.000 0.000 0.300 S2 P2 #2 C21 #11 C23 72 25 1 1 0 54.894 0.005 0.000 0.000 0.300 S2 P2 #2 C21 #11 C24 72 25 1 1 0 175.451 0.004 0.000 0.000 0.300 S2 P2 #2 C25 #15 H251 72 25 1 5 0 -62.732 0.001 0.000 0.000 0.243 S2 P2 #2 C25 #15 H252 72 25 1 5 0 176.343 0.002 0.000 0.000 0.243 S2 P2 #2 C25 #15 H253 72 25 1 5 0 55.719 0.003 0.000 0.000 0.243 S3 P1 #1 C11 #6 C12 15 25 1 1 0 63.322 0.002 0.000 0.000 0.300 S3 P1 #1 C11 #6 C13 15 25 1 1 0 -177.218 0.002 0.000 0.000 0.300 S3 P1 #1 C11 #6 C14 15 25 1 1 0 -56.666 0.002 0.000 0.000 0.300 S3 P1 #1 C15 #10 H151 15 25 1 5 0 167.709 0.030 0.000 0.000 0.300 S3 P1 #1 C15 #10 H152 15 25 1 5 0 46.784 0.035 0.000 0.000 0.300 S3 P1 #1 C15 #10 H153 15 25 1 5 0 -73.838 0.038 0.000 0.000 0.300 S3 P2 #2 C21 #11 C22 15 25 1 1 0 63.319 0.002 0.000 0.000 0.300 S3 P2 #2 C21 #11 C23 15 25 1 1 0 -177.220 0.002 0.000 0.000 0.300 S3 P2 #2 C21 #11 C24 15 25 1 1 0 -56.663 0.002 0.000 0.000 0.300 S3 P2 #2 C25 #15 H251 15 25 1 5 0 167.708 0.030 0.000 0.000 0.300 S3 P2 #2 C25 #15 H252 15 25 1 5 0 46.783 0.035 0.000 0.000 0.300 S3 P2 #2 C25 #15 H253 15 25 1 5 0 -73.840 0.038 0.000 0.000 0.300 C11 P1 #1 C15 #10 H151 1 25 1 5 0 57.517 0.109 0.000 0.152 0.235 C11 P1 #1 C15 #10 H152 1 25 1 5 0 -63.407 0.123 0.000 0.152 0.235 C11 P1 #1 C15 #10 H153 1 25 1 5 0 175.971 0.003 0.000 0.152 0.235 C12 C11 #6 P1 #1 C15 1 1 25 1 0 175.553 0.002 0.000 -0.207 0.232 C12 C11 #6 C13 #8 H131 1 1 1 5 0 -59.048 0.021 0.639 -0.630 0.264 C12 C11 #6 C13 #8 H132 1 1 1 5 0 -178.891 0.000 0.639 -0.630 0.264 C12 C11 #6 C13 #8 H133 1 1 1 5 0 60.818 -0.005 0.639 -0.630 0.264 C12 C11 #6 C14 #9 H141 1 1 1 5 0 -62.966 -0.034 0.639 -0.630 0.264 C12 C11 #6 C14 #9 H142 1 1 1 5 0 176.534 0.000 0.639 -0.630 0.264 C12 C11 #6 C14 #9 H143 1 1 1 5 0 56.985 0.052 0.639 -0.630 0.264 C13 C11 #6 P1 #1 C15 1 1 25 1 0 -64.988 -0.166 0.000 -0.207 0.232 C13 C11 #6 C12 #7 H121 1 1 1 5 0 178.006 0.000 0.639 -0.630 0.264 C13 C11 #6 C12 #7 H122 1 1 1 5 0 57.965 0.037 0.639 -0.630 0.264 C13 C11 #6 C12 #7 H123 1 1 1 5 0 -62.084 -0.022 0.639 -0.630 0.264 C13 C11 #6 C14 #9 H141 1 1 1 5 0 -179.824 0.000 0.639 -0.630 0.264 C13 C11 #6 C14 #9 H142 1 1 1 5 0 59.676 0.011 0.639 -0.630 0.264 C13 C11 #6 C14 #9 H143 1 1 1 5 0 -59.874 0.009 0.639 -0.630 0.264 C14 C11 #6 P1 #1 C15 1 1 25 1 0 55.565 -0.138 0.000 -0.207 0.232 C14 C11 #6 C12 #7 H121 1 1 1 5 0 61.212 -0.010 0.639 -0.630 0.264 C14 C11 #6 C12 #7 H122 1 1 1 5 0 -58.829 0.024 0.639 -0.630 0.264 C14 C11 #6 C12 #7 H123 1 1 1 5 0 -178.878 0.000 0.639 -0.630 0.264 C14 C11 #6 C13 #8 H131 1 1 1 5 0 57.904 0.038 0.639 -0.630 0.264 C14 C11 #6 C13 #8 H132 1 1 1 5 0 -61.939 -0.020 0.639 -0.630 0.264 C14 C11 #6 C13 #8 H133 1 1 1 5 0 177.771 0.000 0.639 -0.630 0.264 C21 P2 #2 C25 #15 H251 1 25 1 5 0 57.515 0.109 0.000 0.152 0.235 C21 P2 #2 C25 #15 H252 1 25 1 5 0 -63.410 0.123 0.000 0.152 0.235 C21 P2 #2 C25 #15 H253 1 25 1 5 0 175.967 0.003 0.000 0.152 0.235 C22 C21 #11 P2 #2 C25 1 1 25 1 0 175.552 0.002 0.000 -0.207 0.232 C22 C21 #11 C23 #13 H231 1 1 1 5 0 -59.043 0.021 0.639 -0.630 0.264 C22 C21 #11 C23 #13 H232 1 1 1 5 0 60.826 -0.005 0.639 -0.630 0.264 C22 C21 #11 C23 #13 H233 1 1 1 5 0 -178.887 0.000 0.639 -0.630 0.264 C22 C21 #11 C24 #14 H241 1 1 1 5 0 -62.978 -0.034 0.639 -0.630 0.264 C22 C21 #11 C24 #14 H242 1 1 1 5 0 176.529 0.000 0.639 -0.630 0.264 C22 C21 #11 C24 #14 H243 1 1 1 5 0 56.983 0.052 0.639 -0.630 0.264 C23 C21 #11 P2 #2 C25 1 1 25 1 0 -64.988 -0.166 0.000 -0.207 0.232 C23 C21 #11 C22 #12 H221 1 1 1 5 0 -62.097 -0.022 0.639 -0.630 0.264 C23 C21 #11 C22 #12 H222 1 1 1 5 0 178.003 0.000 0.639 -0.630 0.264 C23 C21 #11 C22 #12 H223 1 1 1 5 0 57.953 0.037 0.639 -0.630 0.264 C23 C21 #11 C24 #14 H241 1 1 1 5 0 -179.824 0.000 0.639 -0.630 0.264 C23 C21 #11 C24 #14 H242 1 1 1 5 0 59.683 0.011 0.639 -0.630 0.264 C23 C21 #11 C24 #14 H243 1 1 1 5 0 -59.863 0.009 0.639 -0.630 0.264 C24 C21 #11 P2 #2 C25 1 1 25 1 0 55.569 -0.138 0.000 -0.207 0.232 C24 C21 #11 C22 #12 H221 1 1 1 5 0 -178.880 0.000 0.639 -0.630 0.264 C24 C21 #11 C22 #12 H222 1 1 1 5 0 61.221 -0.010 0.639 -0.630 0.264 C24 C21 #11 C22 #12 H223 1 1 1 5 0 -58.830 0.024 0.639 -0.630 0.264 C24 C21 #11 C23 #13 H231 1 1 1 5 0 57.895 0.038 0.639 -0.630 0.264 C24 C21 #11 C23 #13 H232 1 1 1 5 0 177.764 0.000 0.639 -0.630 0.264 C24 C21 #11 C23 #13 H233 1 1 1 5 0 -61.949 -0.020 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 0.7508 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -25.002 18.793 62.758 -43.966 -44.546 0.751 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S1 #3 P2 #2 4.289 -0.209 0.241 -0.449 -35.975 4.336 0.209 S2 #4 P1 #1 4.289 -0.209 0.241 -0.449 -35.975 4.336 0.209 S2 #4 S1 #3 5.509 -0.155 0.033 -0.188 27.405 4.695 0.268 C12 #7 S1 #3 3.634 0.364 1.166 -0.802 0.000 4.393 0.117 C12 #7 S3 #5 3.526 0.248 1.022 -0.774 0.000 4.180 0.128 C13 #8 S1 #3 3.554 0.568 1.494 -0.925 0.000 4.393 0.117 C13 #8 S3 #5 4.595 -0.100 0.037 -0.138 0.000 4.180 0.128 C14 #9 S1 #3 4.571 -0.110 0.070 -0.180 0.000 4.393 0.117 C14 #9 S3 #5 3.478 0.349 1.195 -0.846 0.000 4.180 0.128 C15 #10 P2 #2 3.601 -0.103 0.296 -0.400 0.000 3.842 0.131 C15 #10 S2 #4 3.643 0.344 1.133 -0.789 0.000 4.393 0.117 C15 #10 C12 #7 4.271 -0.056 0.024 -0.080 0.000 3.938 0.068 C15 #10 C13 #8 3.334 0.118 0.518 -0.400 0.000 3.938 0.068 C15 #10 C14 #9 3.235 0.245 0.732 -0.487 0.000 3.938 0.068 C22 #12 S2 #4 3.634 0.364 1.166 -0.802 0.000 4.393 0.117 C22 #12 S3 #5 3.526 0.248 1.022 -0.774 0.000 4.180 0.128 C23 #13 S2 #4 3.554 0.568 1.494 -0.925 0.000 4.393 0.117 C23 #13 S3 #5 4.595 -0.100 0.037 -0.138 0.000 4.180 0.128 C24 #14 S2 #4 4.571 -0.110 0.070 -0.180 0.000 4.393 0.117 C24 #14 S3 #5 3.479 0.349 1.195 -0.846 0.000 4.180 0.128 C25 #15 P1 #1 3.601 -0.103 0.296 -0.400 0.000 3.842 0.131 C25 #15 S1 #3 3.643 0.344 1.133 -0.789 0.000 4.393 0.117 C25 #15 C15 #10 3.888 -0.068 0.080 -0.147 0.000 3.938 0.068 C25 #15 C22 #12 4.271 -0.056 0.024 -0.080 0.000 3.938 0.068 C25 #15 C23 #13 3.334 0.118 0.518 -0.400 0.000 3.938 0.068 C25 #15 C24 #14 3.235 0.245 0.732 -0.487 0.000 3.938 0.068 H121 #16 P1 #1 3.027 0.021 0.305 -0.284 0.000 3.449 0.061 H121 #16 S1 #3 3.992 -0.034 0.067 -0.101 0.000 4.182 0.037 H121 #16 S3 #5 3.000 0.545 1.056 -0.512 0.000 3.929 0.044 H121 #16 C13 #8 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H121 #16 C14 #9 2.762 0.320 0.632 -0.312 0.000 3.599 0.028 H122 #17 P1 #1 3.822 -0.046 0.016 -0.062 0.000 3.449 0.061 H122 #17 S1 #3 4.620 -0.029 0.010 -0.039 0.000 4.182 0.037 H122 #17 C13 #8 2.731 0.374 0.710 -0.336 0.000 3.599 0.028 H122 #17 C14 #9 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H123 #18 P1 #1 3.010 0.031 0.325 -0.294 0.000 3.449 0.061 H123 #18 S1 #3 3.162 0.522 0.979 -0.457 0.000 4.182 0.037 H123 #18 S3 #5 3.910 -0.045 0.047 -0.092 0.000 3.929 0.044 H123 #18 C13 #8 2.765 0.314 0.623 -0.310 0.000 3.599 0.028 H123 #18 C14 #9 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H131 #19 P1 #1 3.837 -0.045 0.015 -0.060 0.000 3.449 0.061 H131 #19 S1 #3 4.564 -0.030 0.012 -0.042 0.000 4.182 0.037 H131 #19 C12 #7 2.738 0.361 0.691 -0.330 0.000 3.599 0.028 H131 #19 C14 #9 2.725 0.385 0.725 -0.340 0.000 3.599 0.028 H131 #19 H122 #17 2.513 0.039 0.167 -0.128 0.000 2.970 0.022 H131 #19 H123 #18 3.110 -0.020 0.012 -0.032 0.000 2.970 0.022 H132 #20 P1 #1 3.053 0.007 0.275 -0.268 0.000 3.449 0.061 H132 #20 S1 #3 3.852 -0.023 0.105 -0.128 0.000 4.182 0.037 H132 #20 C12 #7 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H132 #20 C14 #9 2.762 0.319 0.632 -0.312 0.000 3.599 0.028 H132 #20 C15 #10 2.900 0.147 0.375 -0.228 0.000 3.599 0.028 H133 #21 P1 #1 3.046 0.011 0.283 -0.272 0.000 3.449 0.061 H133 #21 S1 #3 3.083 0.724 1.262 -0.538 0.000 4.182 0.037 H133 #21 C12 #7 2.758 0.326 0.640 -0.315 0.000 3.599 0.028 H133 #21 C14 #9 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H133 #21 C15 #10 3.741 -0.027 0.017 -0.044 0.000 3.599 0.028 H133 #21 H122 #17 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H133 #21 H123 #18 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H141 #22 P1 #1 3.044 0.012 0.285 -0.273 0.000 3.449 0.061 H141 #22 S3 #5 2.932 0.742 1.334 -0.593 0.000 3.929 0.044 H141 #22 C12 #7 2.780 0.291 0.590 -0.299 0.000 3.599 0.028 H141 #22 C13 #8 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H141 #22 C15 #10 3.557 -0.028 0.033 -0.061 0.000 3.599 0.028 H141 #22 H121 #16 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H141 #22 H122 #17 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022 H142 #23 P1 #1 3.082 -0.007 0.246 -0.252 0.000 3.449 0.061 H142 #23 S3 #5 3.870 -0.044 0.054 -0.098 0.000 3.929 0.044 H142 #23 C12 #7 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H142 #23 C13 #8 2.743 0.352 0.679 -0.326 0.000 3.599 0.028 H142 #23 C15 #10 2.802 0.259 0.544 -0.285 0.000 3.599 0.028 H142 #23 H131 #19 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H142 #23 H132 #20 2.558 0.021 0.135 -0.114 0.000 2.970 0.022 H143 #24 P1 #1 3.842 -0.045 0.015 -0.060 0.000 3.449 0.061 H143 #24 C12 #7 2.722 0.391 0.733 -0.343 0.000 3.599 0.028 H143 #24 C13 #8 2.740 0.357 0.686 -0.328 0.000 3.599 0.028 H143 #24 H121 #16 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H143 #24 H122 #17 2.504 0.042 0.173 -0.131 0.000 2.970 0.022 H143 #24 H131 #19 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H143 #24 H132 #20 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022 H151 #25 S1 #3 3.353 0.214 0.528 -0.314 0.000 4.182 0.037 H151 #25 S2 #4 4.624 -0.029 0.010 -0.039 0.000 4.182 0.037 H151 #25 S3 #5 4.143 -0.040 0.022 -0.063 0.000 3.929 0.044 H151 #25 C11 #6 3.042 0.052 0.219 -0.168 0.000 3.599 0.028 H151 #25 C13 #8 2.942 0.112 0.320 -0.208 0.000 3.599 0.028 H151 #25 C14 #9 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H151 #25 H132 #20 2.233 0.326 0.600 -0.274 0.000 2.970 0.022 H151 #25 H142 #23 2.924 -0.021 0.026 -0.048 0.000 2.970 0.022 H152 #26 P2 #2 3.662 -0.054 0.028 -0.082 0.000 3.449 0.061 H152 #26 S1 #3 4.085 -0.037 0.050 -0.087 0.000 4.182 0.037 H152 #26 S2 #4 3.316 0.258 0.596 -0.337 0.000 4.182 0.037 H152 #26 S3 #5 3.224 0.164 0.486 -0.322 0.000 3.929 0.044 H152 #26 C11 #6 3.104 0.026 0.174 -0.147 0.000 3.599 0.028 H152 #26 C13 #8 3.710 -0.027 0.019 -0.046 0.000 3.599 0.028 H152 #26 C14 #9 2.896 0.150 0.380 -0.230 0.000 3.599 0.028 H152 #26 H141 #22 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H152 #26 H142 #23 2.251 0.291 0.551 -0.260 0.000 2.970 0.022 H153 #27 P2 #2 3.237 -0.049 0.135 -0.183 0.000 3.449 0.061 H153 #27 S1 #3 3.283 0.303 0.662 -0.359 0.000 4.182 0.037 H153 #27 S2 #4 3.142 0.570 1.046 -0.477 0.000 4.182 0.037 H153 #27 S3 #5 3.457 0.012 0.217 -0.205 0.000 3.929 0.044 H153 #27 C11 #6 3.879 -0.024 0.011 -0.034 0.000 3.599 0.028 H153 #27 C25 #15 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028 H221 #28 P2 #2 3.011 0.031 0.325 -0.294 0.000 3.449 0.061 H221 #28 S2 #4 3.162 0.522 0.979 -0.457 0.000 4.182 0.037 H221 #28 S3 #5 3.910 -0.045 0.047 -0.092 0.000 3.929 0.044 H221 #28 C23 #13 2.765 0.314 0.623 -0.310 0.000 3.599 0.028 H221 #28 C24 #14 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H222 #29 P2 #2 3.027 0.021 0.305 -0.284 0.000 3.449 0.061 H222 #29 S2 #4 3.992 -0.034 0.067 -0.101 0.000 4.182 0.037 H222 #29 S3 #5 3.000 0.545 1.056 -0.511 0.000 3.929 0.044 H222 #29 C23 #13 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H222 #29 C24 #14 2.762 0.320 0.632 -0.312 0.000 3.599 0.028 H223 #30 P2 #2 3.822 -0.046 0.016 -0.062 0.000 3.449 0.061 H223 #30 S2 #4 4.620 -0.029 0.010 -0.039 0.000 4.182 0.037 H223 #30 C23 #13 2.731 0.374 0.710 -0.336 0.000 3.599 0.028 H223 #30 C24 #14 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H231 #31 P2 #2 3.837 -0.045 0.015 -0.060 0.000 3.449 0.061 H231 #31 S2 #4 4.564 -0.030 0.012 -0.042 0.000 4.182 0.037 H231 #31 C22 #12 2.738 0.361 0.692 -0.330 0.000 3.599 0.028 H231 #31 C24 #14 2.725 0.385 0.726 -0.340 0.000 3.599 0.028 H231 #31 H221 #28 3.110 -0.020 0.012 -0.032 0.000 2.970 0.022 H231 #31 H223 #30 2.513 0.039 0.167 -0.128 0.000 2.970 0.022 H232 #32 P2 #2 3.046 0.011 0.283 -0.272 0.000 3.449 0.061 H232 #32 S2 #4 3.083 0.724 1.262 -0.538 0.000 4.182 0.037 H232 #32 C22 #12 2.758 0.326 0.641 -0.315 0.000 3.599 0.028 H232 #32 C24 #14 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H232 #32 C25 #15 3.741 -0.027 0.017 -0.044 0.000 3.599 0.028 H232 #32 H221 #28 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H232 #32 H223 #30 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H233 #33 P2 #2 3.054 0.007 0.274 -0.268 0.000 3.449 0.061 H233 #33 S2 #4 3.852 -0.023 0.105 -0.128 0.000 4.182 0.037 H233 #33 C22 #12 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H233 #33 C24 #14 2.762 0.319 0.632 -0.312 0.000 3.599 0.028 H233 #33 C25 #15 2.900 0.147 0.375 -0.228 0.000 3.599 0.028 H241 #34 P2 #2 3.044 0.012 0.285 -0.273 0.000 3.449 0.061 H241 #34 S3 #5 2.932 0.742 1.334 -0.593 0.000 3.929 0.044 H241 #34 C22 #12 2.780 0.291 0.590 -0.299 0.000 3.599 0.028 H241 #34 C23 #13 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H241 #34 C25 #15 3.556 -0.028 0.033 -0.061 0.000 3.599 0.028 H241 #34 H222 #29 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H241 #34 H223 #30 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022 H242 #35 P2 #2 3.082 -0.007 0.246 -0.252 0.000 3.449 0.061 H242 #35 S3 #5 3.870 -0.044 0.054 -0.098 0.000 3.929 0.044 H242 #35 C22 #12 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H242 #35 C23 #13 2.743 0.352 0.679 -0.326 0.000 3.599 0.028 H242 #35 C25 #15 2.802 0.259 0.544 -0.285 0.000 3.599 0.028 H242 #35 H231 #31 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H242 #35 H233 #33 2.558 0.021 0.135 -0.114 0.000 2.970 0.022 H243 #36 P2 #2 3.842 -0.045 0.015 -0.060 0.000 3.449 0.061 H243 #36 C22 #12 2.722 0.391 0.733 -0.343 0.000 3.599 0.028 H243 #36 C23 #13 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H243 #36 H222 #29 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H243 #36 H223 #30 2.504 0.042 0.173 -0.131 0.000 2.970 0.022 H243 #36 H231 #31 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H243 #36 H233 #33 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022 H251 #37 S1 #3 4.624 -0.029 0.010 -0.039 0.000 4.182 0.037 H251 #37 S2 #4 3.353 0.214 0.528 -0.314 0.000 4.182 0.037 H251 #37 S3 #5 4.143 -0.040 0.022 -0.063 0.000 3.929 0.044 H251 #37 C21 #11 3.042 0.052 0.219 -0.168 0.000 3.599 0.028 H251 #37 C23 #13 2.942 0.112 0.320 -0.208 0.000 3.599 0.028 H251 #37 C24 #14 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H251 #37 H233 #33 2.233 0.326 0.600 -0.274 0.000 2.970 0.022 H251 #37 H242 #35 2.924 -0.021 0.026 -0.048 0.000 2.970 0.022 H252 #38 P1 #1 3.662 -0.054 0.028 -0.082 0.000 3.449 0.061 H252 #38 S1 #3 3.316 0.258 0.596 -0.337 0.000 4.182 0.037 H252 #38 S2 #4 4.085 -0.037 0.050 -0.087 0.000 4.182 0.037 H252 #38 S3 #5 3.224 0.164 0.486 -0.322 0.000 3.929 0.044 H252 #38 C21 #11 3.103 0.026 0.174 -0.147 0.000 3.599 0.028 H252 #38 C23 #13 3.710 -0.027 0.019 -0.046 0.000 3.599 0.028 H252 #38 C24 #14 2.896 0.150 0.380 -0.230 0.000 3.599 0.028 H252 #38 H241 #34 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H252 #38 H242 #35 2.251 0.292 0.551 -0.260 0.000 2.970 0.022 H253 #39 P1 #1 3.238 -0.049 0.135 -0.183 0.000 3.449 0.061 H253 #39 S1 #3 3.142 0.570 1.046 -0.477 0.000 4.182 0.037 H253 #39 S2 #4 3.283 0.303 0.662 -0.359 0.000 4.182 0.037 H253 #39 S3 #5 3.457 0.012 0.217 -0.205 0.000 3.929 0.044 H253 #39 C15 #10 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028 H253 #39 C21 #11 3.879 -0.024 0.011 -0.034 0.000 3.599 0.028 H253 #39 H153 #27 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 981051406 New Structure Name/Conformational Index: BUYTIY10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 19 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5B C2 #2 C5B C3 #3 C5A N4 #4 NPYL N5 #5 NC=C C6 #6 C=C C7 #7 C=C C8 #8 C5A C9 #9 CSP N9 #10 NSP C1_ #11 CR C2_ #12 CR O2_ #13 OR C3_ #14 CR O3_ #15 OR C4_ #16 CR C5_ #17 CR O5_ #18 OR O1_ #19 OR H2 #20 HC H3 #21 HC H6 #22 HC H1_ #23 HC H2_ #24 HC H21 #25 HOR H3_ #26 HC H31 #27 HOR H4_ #28 HC H51_ #29 HC H52_ #30 HC H5_ #31 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 66 C2 #2 64 C3 #3 63 N4 #4 39 N5 #5 40 C6 #6 2 C7 #7 2 C8 #8 63 C9 #9 4 N9 #10 42 C1_ #11 1 C2_ #12 1 O2_ #13 6 C3_ #14 1 O3_ #15 6 C4_ #16 1 C5_ #17 1 O5_ #18 6 O1_ #19 6 H2 #20 5 H3 #21 5 H6 #22 5 H1_ #23 5 H2_ #24 5 H21 #25 21 H3_ #26 5 H31 #27 21 H4_ #28 5 H51_ #29 5 H52_ #30 5 H5_ #31 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N9 #10 0.000 C1_ #11 0.000 C2_ #12 0.000 O2_ #13 0.000 C3_ #14 0.000 O3_ #15 0.000 C4_ #16 0.000 C5_ #17 0.000 O5_ #18 0.000 O1_ #19 0.000 H2 #20 0.000 H3 #21 0.000 H6 #22 0.000 H1_ #23 0.000 H2_ #24 0.000 H21 #25 0.000 H3_ #26 0.000 H31 #27 0.000 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.565 C2 #2 0.077 C3 #3 -0.302 N4 #4 0.463 N5 #5 -0.629 C6 #6 -0.050 C7 #7 0.110 C8 #8 0.142 C9 #9 0.492 N9 #10 -0.557 C1_ #11 0.649 C2_ #12 0.280 O2_ #13 -0.680 C3_ #14 0.280 O3_ #15 -0.680 C4_ #16 0.280 C5_ #17 0.280 O5_ #18 -0.680 O1_ #19 -0.560 H2 #20 0.150 H3 #21 0.150 H6 #22 0.150 H1_ #23 0.000 H2_ #24 0.000 H21 #25 0.400 H3_ #26 0.000 H31 #27 0.400 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 122.43530 Bond Stretching 2.47425 Angle Bending 33.51673 Out-of-Plane Bending -0.47483 Stretch-Bend -0.73872 Bond Torsion Rotatable Bonds 2.43430 Ring Bonds 14.84026 Total Torsion 17.27456 Nonbonded vdW Repulsion 39.43667 vdW Attraction -29.63993 Net vdW 9.79674 Electrostatic 60.58657 RMS gradient = 3.53E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 66 64 0 1.387 1.369 0.018 0.096 4.456 N1 #1 C8 #8 66 63 0 1.310 1.313 -0.003 0.007 8.326 C2 #2 C3 #3 64 63 0 1.386 1.377 0.009 0.041 7.118 C2 #2 H2 #20 64 5 0 1.084 1.080 0.004 0.005 5.506 C3 #3 N4 #4 63 39 0 1.352 1.364 -0.012 0.063 6.301 C3 #3 H3 #21 63 5 0 1.079 1.080 -0.001 0.000 5.531 N4 #4 N5 #5 39 40 0 1.381 1.367 0.014 0.059 4.101 N4 #4 C8 #8 39 63 0 1.369 1.364 0.005 0.011 6.301 N5 #5 C6 #6 40 2 0 1.405 1.370 0.035 0.501 6.110 N5 #5 C1_ #11 40 1 0 1.456 1.446 0.010 0.036 4.922 C6 #6 C7 #7 2 2 0 1.354 1.333 0.021 0.278 9.505 C6 #6 H6 #22 2 5 0 1.084 1.083 0.001 0.000 5.170 C7 #7 C8 #8 2 63 1 1.415 1.400 0.015 0.089 6.030 C7 #7 C9 #9 2 4 1 1.410 1.415 -0.005 0.012 5.657 C9 #9 N9 #10 4 42 0 1.161 1.160 0.001 0.001 16.582 C1_ #11 C2_ #12 1 1 0 1.543 1.508 0.035 0.356 4.258 C1_ #11 O1_ #19 1 6 0 1.438 1.418 0.020 0.143 5.047 C1_ #11 H1_ #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C2_ #12 O2_ #13 1 6 0 1.445 1.418 0.027 0.247 5.047 C2_ #12 C3_ #14 1 1 0 1.518 1.508 0.010 0.029 4.258 C2_ #12 H2_ #24 1 5 0 1.094 1.093 0.001 0.000 4.766 O2_ #13 H21 #25 6 21 0 0.975 0.972 0.003 0.005 7.794 C3_ #14 O3_ #15 1 6 0 1.425 1.418 0.007 0.018 5.047 C3_ #14 C4_ #16 1 1 0 1.523 1.508 0.015 0.065 4.258 C3_ #14 H3_ #26 1 5 0 1.095 1.093 0.002 0.001 4.766 O3_ #15 H31 #27 6 21 0 0.980 0.972 0.008 0.037 7.794 C4_ #16 C5_ #17 1 1 0 1.529 1.508 0.021 0.133 4.258 C4_ #16 O1_ #19 1 6 0 1.441 1.418 0.023 0.187 5.047 C4_ #16 H4_ #28 1 5 0 1.097 1.093 0.004 0.007 4.766 C5_ #17 O5_ #18 1 6 0 1.428 1.418 0.010 0.038 5.047 C5_ #17 H51_ #29 1 5 0 1.094 1.093 0.001 0.001 4.766 C5_ #17 H52_ #30 1 5 0 1.095 1.093 0.002 0.001 4.766 O5_ #18 H5_ #31 6 21 0 0.974 0.972 0.002 0.001 7.794 TOTAL BOND STRAIN ENERGY = 2.4742 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 64 66 63 0 103.883 103.779 0.104 0.000 1.206 N1 C2 #2 C3 66 64 63 0 111.899 111.621 0.278 0.002 1.038 N1 C2 #2 H2 66 64 5 0 120.579 120.478 0.101 0.000 0.699 C3 C2 #2 H2 63 64 5 0 127.517 126.170 1.347 0.020 0.501 C2 C3 #3 N4 64 63 39 0 103.355 107.255 -3.900 0.278 0.813 C2 C3 #3 H3 64 63 5 0 132.645 131.721 0.925 0.011 0.577 N4 C3 #3 H3 39 63 5 0 123.990 121.127 2.863 0.109 0.617 C3 N4 #4 N5 63 39 40 0 137.534 126.832 10.702 2.286 0.984 C3 N4 #4 C8 63 39 63 0 109.168 109.599 -0.431 0.005 1.152 N5 N4 #4 C8 40 39 63 0 113.182 126.832 -13.650 4.403 0.984 N4 N5 #5 C6 39 40 2 0 102.049 115.106 -13.057 4.861 1.192 N4 N5 #5 C1_ 39 40 1 0 117.079 110.622 6.457 1.095 1.254 C6 N5 #5 C1_ 2 40 1 0 124.927 118.873 6.054 0.768 0.998 N5 C6 #6 C7 40 2 2 0 112.672 126.830 -14.158 3.732 0.773 N5 C6 #6 H6 40 2 5 0 119.084 112.322 6.762 0.542 0.568 C7 C6 #6 H6 2 2 5 0 128.233 121.004 7.229 0.582 0.535 C6 C7 #7 C8 2 2 63 1 106.404 118.277 -11.873 3.172 0.948 C6 C7 #7 C9 2 2 4 1 126.075 121.053 5.022 0.481 0.902 C8 C7 #7 C9 63 2 4 2 127.471 122.442 5.029 0.460 0.860 N1 C8 #8 N4 66 63 39 0 111.614 110.865 0.749 0.012 1.012 N1 C8 #8 C7 66 63 2 1 142.738 132.383 10.355 1.806 0.828 N4 C8 #8 C7 39 63 2 1 105.643 117.864 -12.221 3.650 1.027 C7 C9 #9 N9 2 4 42 1 178.263 180.000 -1.737 0.031 0.474 N5 C1_ #11 C2_ 40 1 1 0 114.355 108.678 5.677 0.767 1.130 N5 C1_ #11 O1_ 40 1 6 0 109.721 110.779 -1.058 0.034 1.371 N5 C1_ #11 H1_ 40 1 5 0 108.741 109.870 -1.129 0.020 0.719 C2_ C1_ #11 O1_ 1 1 6 0 107.733 108.133 -0.400 0.003 0.992 C2_ C1_ #11 H1_ 1 1 5 0 109.984 110.549 -0.565 0.004 0.636 O1_ C1_ #11 H1_ 6 1 5 0 105.976 108.577 -2.601 0.118 0.781 C1_ C2_ #12 O2_ 1 1 6 0 111.714 108.133 3.581 0.272 0.992 C1_ C2_ #12 C3_ 1 1 1 0 102.649 109.608 -6.959 0.947 0.851 C1_ C2_ #12 H2_ 1 1 5 0 115.154 110.549 4.605 0.286 0.636 O2_ C2_ #12 C3_ 6 1 1 0 108.177 108.133 0.044 0.000 0.992 O2_ C2_ #12 H2_ 6 1 5 0 106.814 108.577 -1.763 0.054 0.781 C3_ C2_ #12 H2_ 1 1 5 0 112.213 110.549 1.664 0.038 0.636 C2_ O2_ #13 H21 1 6 21 0 107.315 106.503 0.812 0.011 0.793 C2_ C3_ #14 O3_ 1 1 6 0 111.786 108.133 3.653 0.283 0.992 C2_ C3_ #14 C4_ 1 1 1 0 102.027 109.608 -7.581 1.129 0.851 C2_ C3_ #14 H3_ 1 1 5 0 109.905 110.549 -0.644 0.006 0.636 O3_ C3_ #14 C4_ 6 1 1 0 112.481 108.133 4.348 0.399 0.992 O3_ C3_ #14 H3_ 6 1 5 0 108.735 108.577 0.158 0.000 0.781 C4_ C3_ #14 H3_ 1 1 5 0 111.804 110.549 1.255 0.022 0.636 C3_ O3_ #15 H31 1 6 21 0 105.483 106.503 -1.020 0.018 0.793 C3_ C4_ #16 C5_ 1 1 1 0 113.452 109.608 3.844 0.268 0.851 C3_ C4_ #16 O1_ 1 1 6 0 106.635 108.133 -1.498 0.049 0.992 C3_ C4_ #16 H4_ 1 1 5 0 110.692 110.549 0.143 0.000 0.636 C5_ C4_ #16 O1_ 1 1 6 0 110.275 108.133 2.142 0.098 0.992 C5_ C4_ #16 H4_ 1 1 5 0 108.251 110.549 -2.298 0.075 0.636 O1_ C4_ #16 H4_ 6 1 5 0 107.373 108.577 -1.204 0.025 0.781 C4_ C5_ #17 O5_ 1 1 6 0 111.208 108.133 3.075 0.201 0.992 C4_ C5_ #17 H51_ 1 1 5 0 110.599 110.549 0.050 0.000 0.636 C4_ C5_ #17 H52_ 1 1 5 0 110.032 110.549 -0.517 0.004 0.636 O5_ C5_ #17 H51_ 6 1 5 0 108.212 108.577 -0.365 0.002 0.781 O5_ C5_ #17 H52_ 6 1 5 0 107.434 108.577 -1.143 0.023 0.781 H51_ C5_ #17 H52_ 5 1 5 0 109.270 108.836 0.434 0.002 0.516 C5_ O5_ #18 H5_ 1 6 21 0 106.649 106.503 0.146 0.000 0.793 C1_ O1_ #19 C4_ 1 6 1 0 108.317 106.926 1.391 0.050 1.197 TOTAL ANGLE STRAIN ENERGY = 33.5167 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 64 66 63 0 103.883 0.104 0.018 -0.001 -0.173 C8 N1 #1 C2 63 66 64 0 103.883 0.104 -0.003 0.000 0.213 N1 C2 #2 C3 66 64 63 0 111.899 0.278 0.018 0.001 0.078 C3 C2 #2 N1 63 64 66 0 111.899 0.278 0.009 0.001 0.171 N1 C2 #2 H2 66 64 5 0 120.579 0.101 0.018 0.002 0.452 H2 C2 #2 N1 5 64 66 0 120.579 0.101 0.004 0.000 0.113 C3 C2 #2 H2 63 64 5 0 127.517 1.347 0.009 0.011 0.345 H2 C2 #2 C3 5 64 63 0 127.517 1.347 0.004 0.001 0.086 C2 C3 #3 N4 64 63 39 0 103.355 -3.900 0.009 -0.036 0.409 N4 C3 #3 C2 39 63 64 0 103.355 -3.900 -0.012 0.048 0.422 C2 C3 #3 H3 64 63 5 0 132.645 0.925 0.009 0.008 0.370 H3 C3 #3 C2 5 63 64 0 132.645 0.925 -0.001 0.000 0.055 N4 C3 #3 H3 39 63 5 0 123.990 2.863 -0.012 -0.055 0.654 H3 C3 #3 N4 5 63 39 0 123.990 2.863 -0.001 0.000 0.009 C3 N4 #4 N5 63 39 40 0 137.534 10.702 -0.012 -0.094 0.300 N5 N4 #4 C3 40 39 63 0 137.534 10.702 0.014 0.115 0.300 C3 N4 #4 C8 63 39 63 0 109.168 -0.431 -0.012 0.006 0.469 C8 N4 #4 C3 63 39 63 0 109.168 -0.431 0.005 -0.003 0.469 N5 N4 #4 C8 40 39 63 0 113.182 -13.650 0.014 -0.147 0.300 C8 N4 #4 N5 63 39 40 0 113.182 -13.650 0.005 -0.052 0.300 N4 N5 #5 C6 39 40 2 0 102.049 -13.057 0.014 -0.141 0.300 C6 N5 #5 N4 2 40 39 0 102.049 -13.057 0.035 -0.344 0.300 N4 N5 #5 C1_ 39 40 1 0 117.079 6.457 0.014 0.070 0.300 C1_ N5 #5 N4 1 40 39 0 117.079 6.457 0.010 0.050 0.300 C6 N5 #5 C1_ 2 40 1 0 124.927 6.054 0.035 0.159 0.300 C1_ N5 #5 C6 1 40 2 0 124.927 6.054 0.010 0.047 0.300 N5 C6 #6 C7 40 2 2 0 112.672 -14.158 0.035 -0.485 0.390 C7 C6 #6 N5 2 2 40 0 112.672 -14.158 0.021 -0.211 0.289 N5 C6 #6 H6 40 2 5 0 119.084 6.762 0.035 0.275 0.463 H6 C6 #6 N5 5 2 40 0 119.084 6.762 0.001 0.001 0.070 C7 C6 #6 H6 2 2 5 0 128.233 7.229 0.021 0.077 0.207 H6 C6 #6 C7 5 2 2 0 128.233 7.229 0.001 0.003 0.157 C6 C7 #7 C8 2 2 63 2 106.404 -11.873 0.021 -0.184 0.300 C8 C7 #7 C6 63 2 2 2 106.404 -11.873 0.015 -0.130 0.300 C6 C7 #7 C9 2 2 4 2 126.075 5.022 0.021 0.078 0.300 C9 C7 #7 C6 4 2 2 2 126.075 5.022 -0.005 -0.020 0.300 C8 C7 #7 C9 63 2 4 3 127.471 5.029 0.015 0.055 0.300 C9 C7 #7 C8 4 2 63 3 127.471 5.029 -0.005 -0.020 0.300 N1 C8 #8 N4 66 63 39 0 111.614 0.749 -0.003 -0.003 0.525 N4 C8 #8 N1 39 63 66 0 111.614 0.749 0.005 0.004 0.436 N1 C8 #8 C7 66 63 2 1 142.738 10.355 -0.003 -0.027 0.300 C7 C8 #8 N1 2 63 66 1 142.738 10.355 0.015 0.114 0.300 N4 C8 #8 C7 39 63 2 1 105.643 -12.221 0.005 -0.046 0.300 C7 C8 #8 N4 2 63 39 1 105.643 -12.221 0.015 -0.134 0.300 N5 C1_ #11 C2_ 40 1 1 0 114.355 5.677 0.010 0.044 0.300 C2_ C1_ #11 N5 1 1 40 0 114.355 5.677 0.035 0.151 0.300 N5 C1_ #11 O1_ 40 1 6 0 109.721 -1.058 0.010 -0.008 0.300 O1_ C1_ #11 N5 6 1 40 0 109.721 -1.058 0.020 -0.016 0.300 N5 C1_ #11 H1_ 40 1 5 0 108.741 -1.129 0.010 -0.010 0.335 H1_ C1_ #11 N5 5 1 40 0 108.741 -1.129 0.004 0.000 0.023 C2_ C1_ #11 O1_ 1 1 6 0 107.733 -0.400 0.035 -0.006 0.173 O1_ C1_ #11 C2_ 6 1 1 0 107.733 -0.400 0.020 -0.009 0.417 C2_ C1_ #11 H1_ 1 1 5 0 109.984 -0.565 0.035 -0.011 0.227 H1_ C1_ #11 C2_ 5 1 1 0 109.984 -0.565 0.004 0.000 0.070 O1_ C1_ #11 H1_ 6 1 5 0 105.976 -2.601 0.020 -0.058 0.436 H1_ C1_ #11 O1_ 5 1 6 0 105.976 -2.601 0.004 0.000 0.013 C1_ C2_ #12 O2_ 1 1 6 0 111.714 3.581 0.035 0.055 0.173 O2_ C2_ #12 C1_ 6 1 1 0 111.714 3.581 0.027 0.100 0.417 C1_ C2_ #12 C3_ 1 1 1 0 102.649 -6.959 0.035 -0.127 0.206 C3_ C2_ #12 C1_ 1 1 1 0 102.649 -6.959 0.010 -0.036 0.206 C1_ C2_ #12 H2_ 1 1 5 0 115.154 4.605 0.035 0.093 0.227 H2_ C2_ #12 C1_ 5 1 1 0 115.154 4.605 0.001 0.001 0.070 O2_ C2_ #12 C3_ 6 1 1 0 108.177 0.044 0.027 0.001 0.417 C3_ C2_ #12 O2_ 1 1 6 0 108.177 0.044 0.010 0.000 0.173 O2_ C2_ #12 H2_ 6 1 5 0 106.814 -1.763 0.027 -0.052 0.436 H2_ C2_ #12 O2_ 5 1 6 0 106.814 -1.763 0.001 0.000 0.013 C3_ C2_ #12 H2_ 1 1 5 0 112.213 1.664 0.010 0.009 0.227 H2_ C2_ #12 C3_ 5 1 1 0 112.213 1.664 0.001 0.000 0.070 C2_ O2_ #13 H21 1 6 21 0 107.315 0.812 0.027 0.014 0.256 H21 O2_ #13 C2_ 21 6 1 0 107.315 0.812 0.003 0.001 0.143 C2_ C3_ #14 O3_ 1 1 6 0 111.786 3.653 0.010 0.016 0.173 O3_ C3_ #14 C2_ 6 1 1 0 111.786 3.653 0.007 0.027 0.417 C2_ C3_ #14 C4_ 1 1 1 0 102.027 -7.581 0.010 -0.039 0.206 C4_ C3_ #14 C2_ 1 1 1 0 102.027 -7.581 0.015 -0.058 0.206 C2_ C3_ #14 H3_ 1 1 5 0 109.905 -0.644 0.010 -0.004 0.227 H3_ C3_ #14 C2_ 5 1 1 0 109.905 -0.644 0.002 0.000 0.070 O3_ C3_ #14 C4_ 6 1 1 0 112.481 4.348 0.007 0.033 0.417 C4_ C3_ #14 O3_ 1 1 6 0 112.481 4.348 0.015 0.028 0.173 O3_ C3_ #14 H3_ 6 1 5 0 108.735 0.158 0.007 0.001 0.436 H3_ C3_ #14 O3_ 5 1 6 0 108.735 0.158 0.002 0.000 0.013 C4_ C3_ #14 H3_ 1 1 5 0 111.804 1.255 0.015 0.011 0.227 H3_ C3_ #14 C4_ 5 1 1 0 111.804 1.255 0.002 0.000 0.070 C3_ O3_ #15 H31 1 6 21 0 105.483 -1.020 0.007 -0.005 0.256 H31 O3_ #15 C3_ 21 6 1 0 105.483 -1.020 0.008 -0.003 0.143 C3_ C4_ #16 C5_ 1 1 1 0 113.452 3.844 0.015 0.029 0.206 C5_ C4_ #16 C3_ 1 1 1 0 113.452 3.844 0.021 0.042 0.206 C3_ C4_ #16 O1_ 1 1 6 0 106.635 -1.498 0.015 -0.010 0.173 O1_ C4_ #16 C3_ 6 1 1 0 106.635 -1.498 0.023 -0.036 0.417 C3_ C4_ #16 H4_ 1 1 5 0 110.692 0.143 0.015 0.001 0.227 H4_ C4_ #16 C3_ 5 1 1 0 110.692 0.143 0.004 0.000 0.070 C5_ C4_ #16 O1_ 1 1 6 0 110.275 2.142 0.021 0.020 0.173 O1_ C4_ #16 C5_ 6 1 1 0 110.275 2.142 0.023 0.052 0.417 C5_ C4_ #16 H4_ 1 1 5 0 108.251 -2.298 0.021 -0.028 0.227 H4_ C4_ #16 C5_ 5 1 1 0 108.251 -2.298 0.004 -0.002 0.070 O1_ C4_ #16 H4_ 6 1 5 0 107.373 -1.204 0.023 -0.031 0.436 H4_ C4_ #16 O1_ 5 1 6 0 107.373 -1.204 0.004 0.000 0.013 C4_ C5_ #17 O5_ 1 1 6 0 111.208 3.075 0.021 0.028 0.173 O5_ C5_ #17 C4_ 6 1 1 0 111.208 3.075 0.010 0.033 0.417 C4_ C5_ #17 H51_ 1 1 5 0 110.599 0.050 0.021 0.001 0.227 H51_ C5_ #17 C4_ 5 1 1 0 110.599 0.050 0.001 0.000 0.070 C4_ C5_ #17 H52_ 1 1 5 0 110.032 -0.517 0.021 -0.006 0.227 H52_ C5_ #17 C4_ 5 1 1 0 110.032 -0.517 0.002 0.000 0.070 O5_ C5_ #17 H51_ 6 1 5 0 108.212 -0.365 0.010 -0.004 0.436 H51_ C5_ #17 O5_ 5 1 6 0 108.212 -0.365 0.001 0.000 0.013 O5_ C5_ #17 H52_ 6 1 5 0 107.434 -1.143 0.010 -0.013 0.436 H52_ C5_ #17 O5_ 5 1 6 0 107.434 -1.143 0.002 0.000 0.013 H51_ C5_ #17 H52_ 5 1 5 0 109.270 0.434 0.001 0.000 0.115 H52_ C5_ #17 H51_ 5 1 5 0 109.270 0.434 0.002 0.000 0.115 C5_ O5_ #18 H5_ 1 6 21 0 106.649 0.146 0.010 0.001 0.256 H5_ O5_ #18 C5_ 21 6 1 0 106.649 0.146 0.002 0.000 0.143 C1_ O1_ #19 C4_ 1 6 1 0 108.317 1.391 0.020 0.022 0.309 C4_ O1_ #19 C1_ 1 6 1 0 108.317 1.391 0.023 0.025 0.309 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7387 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 C3 H2 #20 66 64 63 5 -0.615 0.000 0.043 N1 C2 H2 C3 #3 66 64 5 63 0.663 0.000 0.043 C3 C2 H2 N1 #1 63 64 5 66 -0.720 0.000 0.043 C2 C3 N4 H3 #21 64 63 39 5 -0.811 0.000 0.019 C2 C3 H3 N4 #4 64 63 5 39 1.072 0.000 0.019 N4 C3 H3 C2 #2 39 63 5 64 -0.951 0.000 0.019 C3 N4 N5 C8 #8 63 39 40 63 4.151 0.008 0.020 C3 N4 C8 N5 #5 63 39 63 40 -2.966 0.004 0.020 N5 N4 C8 C3 #3 40 39 63 63 3.047 0.004 0.020 N4 N5 C6 C1_ #11 39 40 2 1 34.869 -0.133 -0.005 N4 N5 C1_ C6 #6 39 40 1 2 -38.898 -0.166 -0.005 C6 N5 C1_ N4 #4 2 40 1 39 42.995 -0.203 -0.005 N5 C6 C7 H6 #22 40 2 2 5 0.951 0.000 0.012 N5 C6 H6 C7 #7 40 2 5 2 -1.004 0.000 0.012 C7 C6 H6 N5 #5 2 2 5 40 1.117 0.000 0.012 C6 C7 C8 C9 #9 2 2 63 4 1.955 0.002 0.020 C6 C7 C9 C8 #8 2 2 4 63 -2.321 0.002 0.020 C8 C7 C9 C6 #6 63 2 4 2 2.364 0.002 0.020 N1 C8 N4 C7 #7 66 63 39 2 -0.605 0.000 0.050 N1 C8 C7 N4 #4 66 63 2 39 0.930 0.001 0.050 N4 C8 C7 N1 #1 39 63 2 66 -0.584 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4748 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 N4 66 64 63 39 0 -0.879 0.002 0.000 7.000 0.000 N1 C2 #2 C3 #3 H3 66 64 63 5 0 178.019 0.008 0.000 7.000 0.000 N1 C8 #8 N4 #4 C3 66 63 39 63 0 -3.117 0.012 0.000 4.000 0.000 N1 C8 #8 N4 #4 N5 66 63 39 40 0 -179.890 0.000 0.000 4.000 0.000 N1 C8 #8 C7 #7 C6 66 63 2 2 1 -178.292 0.002 0.000 1.800 0.000 N1 C8 #8 C7 #7 C9 66 63 2 4 1 -0.756 0.000 0.000 1.800 0.000 C2 N1 #1 C8 #8 N4 64 66 63 39 0 2.389 0.012 0.000 7.000 0.000 C2 N1 #1 C8 #8 C7 64 66 63 2 0 -178.611 0.004 0.000 7.000 0.000 C2 C3 #3 N4 #4 N5 64 63 39 40 0 177.896 0.005 0.000 4.000 0.000 C2 C3 #3 N4 #4 C8 64 63 39 63 0 2.291 0.006 0.000 4.000 0.000 C3 C2 #2 N1 #1 C8 63 64 66 63 0 -0.912 0.002 0.000 7.000 0.000 C3 N4 #4 N5 #5 C6 63 39 40 2 0 -177.304 0.000 0.000 0.000 0.000 C3 N4 #4 N5 #5 C1_ 63 39 40 1 0 42.644 0.000 0.000 0.000 0.000 C3 N4 #4 C8 #8 C7 63 39 63 2 0 177.512 0.008 0.000 4.000 0.000 N4 C3 #3 C2 #2 H2 39 63 64 5 0 179.897 0.000 0.000 7.000 0.000 N4 N5 #5 C6 #6 C7 39 40 2 2 0 2.321 0.006 0.000 3.700 0.000 N4 N5 #5 C6 #6 H6 39 40 2 5 0 -176.591 0.013 0.000 3.700 0.000 N4 N5 #5 C1_ #11 C2_ 39 40 1 1 0 64.214 0.003 0.000 0.000 0.250 N4 N5 #5 C1_ #11 O1_ 39 40 1 6 0 -174.627 0.005 0.000 0.000 0.250 N4 N5 #5 C1_ #11 H1_ 39 40 1 5 0 -59.135 0.000 0.000 0.000 0.250 N4 C8 #8 C7 #7 C6 39 63 2 2 1 0.743 0.000 0.000 1.800 0.000 N4 C8 #8 C7 #7 C9 39 63 2 4 1 178.279 0.002 0.000 1.800 0.000 N5 N4 #4 C3 #3 H3 40 39 63 5 0 -1.126 0.002 0.000 4.000 0.000 N5 N4 #4 C8 #8 C7 40 39 63 2 0 0.738 0.001 0.000 4.000 0.000 N5 C6 #6 C7 #7 C8 40 2 2 63 0 -1.975 0.014 0.000 12.000 0.000 N5 C6 #6 C7 #7 C9 40 2 2 4 0 -179.555 0.001 0.000 12.000 0.000 N5 C1_ #11 C2_ #12 O2_ 40 1 1 6 0 -143.725 0.198 0.000 0.000 0.300 N5 C1_ #11 C2_ #12 C3_ 40 1 1 1 0 100.585 0.229 0.000 0.000 0.300 N5 C1_ #11 C2_ #12 H2_ 40 1 1 5 0 -21.654 0.213 0.000 0.000 0.300 N5 C1_ #11 O1_ #19 C4_ 40 1 6 1 0 -124.772 0.197 0.000 0.000 0.200 C6 N5 #5 N4 #4 C8 2 40 39 63 0 -1.820 0.000 0.000 0.000 0.000 C6 N5 #5 C1_ #11 C2_ 2 40 1 1 0 -65.800 0.006 0.000 0.000 0.250 C6 N5 #5 C1_ #11 O1_ 2 40 1 6 0 55.360 0.004 0.000 0.000 0.250 C6 N5 #5 C1_ #11 H1_ 2 40 1 5 0 170.851 0.014 0.000 0.000 0.250 C7 C6 #6 N5 #5 C1_ 2 2 40 1 0 138.111 1.649 0.000 3.700 0.000 C8 N1 #1 C2 #2 H2 63 66 64 5 0 178.373 0.006 0.000 7.000 0.000 C8 N4 #4 C3 #3 H3 63 39 63 5 0 -176.731 0.013 0.000 4.000 0.000 C8 N4 #4 N5 #5 C1_ 63 39 40 1 0 -141.872 0.000 0.000 0.000 0.000 C8 C7 #7 C6 #6 H6 63 2 2 5 0 176.815 0.037 0.000 12.000 0.000 C9 C7 #7 C6 #6 H6 4 2 2 5 0 -0.766 0.002 0.000 12.000 0.000 C1_ N5 #5 C6 #6 H6 1 40 2 5 0 -40.801 1.580 0.000 3.700 0.000 C1_ C2_ #12 O2_ #13 H21 1 1 6 21 0 75.857 0.292 0.000 0.270 0.237 C1_ C2_ #12 C3_ #14 O3_ 1 1 1 6 0 153.464 0.510 -0.688 1.757 0.477 C1_ C2_ #12 C3_ #14 C4_ 1 1 1 1 5 33.054 0.443 0.144 -0.547 1.126 C1_ C2_ #12 C3_ #14 H3_ 1 1 1 5 0 -85.699 -0.180 0.639 -0.630 0.264 C1_ O1_ #19 C4_ #16 C3_ 1 6 1 1 5 21.527 -0.393 0.000 0.243 -0.596 C1_ O1_ #19 C4_ #16 C5_ 1 6 1 1 0 145.111 0.659 -0.681 0.755 0.755 C1_ O1_ #19 C4_ #16 H4_ 1 6 1 5 0 -97.152 0.953 0.571 0.319 0.570 C2_ C1_ #11 O1_ #19 C4_ 1 1 6 1 5 0.297 -0.596 0.000 0.243 -0.596 C2_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -29.341 0.187 0.000 0.270 0.237 C2_ C3_ #14 C4_ #16 C5_ 1 1 1 1 0 -156.113 0.230 0.103 0.681 0.332 C2_ C3_ #14 C4_ #16 O1_ 1 1 1 6 5 -34.522 0.021 0.000 0.000 0.054 C2_ C3_ #14 C4_ #16 H4_ 1 1 1 5 0 81.964 -0.175 0.639 -0.630 0.264 O2_ C2_ #12 C1_ #11 O1_ 6 1 1 6 0 94.025 2.161 0.408 1.397 0.961 O2_ C2_ #12 C1_ #11 H1_ 6 1 1 5 0 -21.048 -0.291 -0.654 1.072 0.279 O2_ C2_ #12 C3_ #14 O3_ 6 1 1 6 0 35.249 1.186 0.408 1.397 0.961 O2_ C2_ #12 C3_ #14 C4_ 6 1 1 1 0 -85.161 1.550 -0.688 1.757 0.477 O2_ C2_ #12 C3_ #14 H3_ 6 1 1 5 0 156.086 0.244 -0.654 1.072 0.279 C3_ C2_ #12 C1_ #11 O1_ 1 1 1 6 5 -21.666 0.038 0.000 0.000 0.054 C3_ C2_ #12 C1_ #11 H1_ 1 1 1 5 0 -136.739 0.007 0.639 -0.630 0.264 C3_ C2_ #12 O2_ #13 H21 1 1 6 21 0 -171.881 0.016 0.000 0.270 0.237 C3_ C4_ #16 C5_ #17 O5_ 1 1 1 6 0 55.086 0.648 -0.688 1.757 0.477 C3_ C4_ #16 C5_ #17 H51_ 1 1 1 5 0 -65.178 -0.061 0.639 -0.630 0.264 C3_ C4_ #16 C5_ #17 H52_ 1 1 1 5 0 174.004 0.001 0.639 -0.630 0.264 O3_ C3_ #14 C2_ #12 H2_ 6 1 1 5 0 -82.328 0.767 -0.654 1.072 0.279 O3_ C3_ #14 C4_ #16 C5_ 6 1 1 1 0 83.964 1.522 -0.688 1.757 0.477 O3_ C3_ #14 C4_ #16 O1_ 6 1 1 6 0 -154.446 0.650 0.408 1.397 0.961 O3_ C3_ #14 C4_ #16 H4_ 6 1 1 5 0 -37.960 -0.096 -0.654 1.072 0.279 C4_ C3_ #14 C2_ #12 H2_ 1 1 1 5 0 157.262 0.014 0.639 -0.630 0.264 C4_ C3_ #14 O3_ #15 H31 1 1 6 21 0 84.754 0.354 0.000 0.270 0.237 C4_ C5_ #17 O5_ #18 H5_ 1 1 6 21 0 177.679 0.001 0.000 0.270 0.237 C4_ O1_ #19 C1_ #11 H1_ 1 6 1 5 0 117.993 0.969 0.571 0.319 0.570 C5_ C4_ #16 C3_ #14 H3_ 1 1 1 5 0 -38.716 0.396 0.639 -0.630 0.264 O5_ C5_ #17 C4_ #16 O1_ 6 1 1 6 0 -64.447 1.442 0.408 1.397 0.961 O5_ C5_ #17 C4_ #16 H4_ 6 1 1 5 0 178.360 0.001 -0.654 1.072 0.279 O1_ C1_ #11 C2_ #12 H2_ 6 1 1 5 0 -143.904 0.493 -0.654 1.072 0.279 O1_ C4_ #16 C3_ #14 H3_ 6 1 1 5 0 82.875 0.777 -0.654 1.072 0.279 O1_ C4_ #16 C5_ #17 H51_ 6 1 1 5 0 175.289 0.010 -0.654 1.072 0.279 O1_ C4_ #16 C5_ #17 H52_ 6 1 1 5 0 54.471 0.199 -0.654 1.072 0.279 H2 C2 #2 C3 #3 H3 5 64 63 5 0 -1.205 0.003 0.000 7.000 0.000 H1_ C1_ #11 C2_ #12 H2_ 5 1 1 5 0 101.023 -0.978 0.284 -1.386 0.314 H2_ C2_ #12 O2_ #13 H21 5 1 6 21 0 -50.890 0.339 0.596 -0.276 0.346 H2_ C2_ #12 C3_ #14 H3_ 5 1 1 5 0 38.509 -0.195 0.284 -1.386 0.314 H3_ C3_ #14 O3_ #15 H31 5 1 6 21 0 -150.856 0.138 0.596 -0.276 0.346 H3_ C3_ #14 C4_ #16 H4_ 5 1 1 5 0 -160.639 -0.070 0.284 -1.386 0.314 H4_ C4_ #16 C5_ #17 H51_ 5 1 1 5 0 58.095 -0.781 0.284 -1.386 0.314 H4_ C4_ #16 C5_ #17 H52_ 5 1 1 5 0 -62.723 -0.886 0.284 -1.386 0.314 H51_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 -60.655 0.234 0.596 -0.276 0.346 H52_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 57.216 0.266 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 17.2746 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 72.818 9.797 39.437 -29.640 60.587 2.434 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #5 N1 #1 3.453 -0.039 0.209 -0.248 25.285 3.767 0.070 N5 #5 C2 #2 3.528 0.042 0.379 -0.336 -3.381 4.055 0.068 C6 #6 N1 #1 3.526 -0.003 0.262 -0.266 1.969 3.955 0.063 C6 #6 C2 #2 4.105 -0.067 0.089 -0.156 -0.308 4.193 0.068 C6 #6 C3 #3 3.517 0.153 0.578 -0.425 1.053 4.193 0.068 C7 #7 C2 #2 3.537 0.131 0.541 -0.410 0.590 4.193 0.068 C7 #7 C3 #3 3.432 0.264 0.762 -0.498 -2.373 4.193 0.068 C9 #9 N1 #1 3.330 0.108 0.482 -0.374 -20.495 3.930 0.064 C9 #9 C2 #2 4.554 -0.055 0.022 -0.076 2.740 4.174 0.068 C9 #9 C3 #3 4.720 -0.047 0.014 -0.060 -10.332 4.174 0.068 C9 #9 N4 #4 3.594 0.014 0.327 -0.313 15.580 4.073 0.069 C9 #9 N5 #5 3.655 -0.026 0.233 -0.259 -20.810 4.032 0.068 N9 #10 N1 #1 4.229 -0.050 0.016 -0.066 24.438 3.767 0.070 N9 #10 C6 #6 3.530 0.041 0.376 -0.335 1.938 4.055 0.068 N9 #10 C8 #8 3.621 -0.006 0.278 -0.284 -5.349 4.055 0.068 C1_ #11 C2 #2 4.367 -0.057 0.027 -0.085 3.768 4.075 0.067 C1_ #11 C3 #3 3.166 0.631 1.314 -0.683 -15.159 4.075 0.067 C1_ #11 C7 #7 3.581 0.021 0.329 -0.309 4.897 4.075 0.067 C1_ #11 C8 #8 3.536 0.047 0.382 -0.335 6.379 4.075 0.067 C2_ #12 C2 #2 4.660 -0.044 0.012 -0.055 1.524 4.075 0.067 C2_ #12 C3 #3 3.671 -0.018 0.244 -0.263 -7.535 4.075 0.067 C2_ #12 N4 #4 3.065 0.707 1.445 -0.738 10.371 3.961 0.070 C2_ #12 C6 #6 3.220 0.486 1.099 -0.613 -1.066 4.075 0.067 C2_ #12 C7 #7 4.011 -0.066 0.081 -0.148 2.518 4.075 0.067 C2_ #12 C8 #8 3.933 -0.063 0.104 -0.168 3.303 4.075 0.067 O2_ #13 C3 #3 4.239 -0.053 0.024 -0.077 15.880 3.936 0.063 O2_ #13 N4 #4 4.044 -0.061 0.031 -0.092 -25.547 3.799 0.070 O2_ #13 N5 #5 3.689 -0.071 0.085 -0.156 28.497 3.742 0.071 C3_ #14 N4 #4 4.165 -0.064 0.037 -0.101 10.218 3.961 0.070 C3_ #14 N5 #5 3.287 0.152 0.587 -0.434 -13.145 3.914 0.070 C3_ #14 C6 #6 3.493 0.079 0.442 -0.363 -1.312 4.075 0.067 C3_ #14 C7 #7 4.443 -0.054 0.022 -0.075 2.277 4.075 0.067 O3_ #15 C1_ #11 3.643 -0.065 0.105 -0.170 -29.767 3.771 0.068 O3_ #15 O2_ #13 2.628 1.446 2.530 -1.084 43.004 3.558 0.076 C4_ #16 N4 #4 4.583 -0.043 0.010 -0.054 9.295 3.961 0.070 C4_ #16 N5 #5 3.401 0.047 0.395 -0.349 -12.712 3.914 0.070 C4_ #16 C6 #6 3.738 -0.037 0.196 -0.233 -1.227 4.075 0.067 C4_ #16 O2_ #13 2.997 0.451 1.054 -0.603 -15.562 3.771 0.068 C5_ #17 N5 #5 4.330 -0.053 0.019 -0.072 -13.355 3.914 0.070 C5_ #17 C6 #6 4.243 -0.063 0.039 -0.102 -1.083 4.075 0.067 C5_ #17 C1_ #11 3.607 -0.037 0.204 -0.241 12.379 3.938 0.068 C5_ #17 C2_ #12 3.738 -0.060 0.131 -0.191 5.155 3.938 0.068 C5_ #17 O3_ #15 3.237 0.077 0.444 -0.367 -14.428 3.771 0.068 O5_ #18 N5 #5 4.106 -0.056 0.021 -0.077 34.180 3.742 0.071 O5_ #18 C6 #6 3.565 -0.023 0.215 -0.239 3.123 3.936 0.063 O5_ #18 C1_ #11 3.863 -0.066 0.050 -0.116 -37.461 3.771 0.068 O5_ #18 C2_ #12 4.071 -0.057 0.025 -0.082 -15.342 3.771 0.068 O5_ #18 C3_ #14 2.937 0.620 1.307 -0.686 -15.873 3.771 0.068 O5_ #18 O3_ #15 3.834 -0.064 0.029 -0.093 39.533 3.558 0.076 O1_ #19 C3 #3 4.512 -0.041 0.011 -0.051 12.295 3.936 0.063 O1_ #19 N4 #4 3.643 -0.065 0.119 -0.183 -17.496 3.799 0.070 O1_ #19 C6 #6 2.988 0.830 1.577 -0.747 2.296 3.936 0.063 O1_ #19 C7 #7 4.285 -0.051 0.021 -0.072 -4.718 3.936 0.063 O1_ #19 O2_ #13 3.204 -0.020 0.282 -0.302 29.145 3.558 0.076 O1_ #19 O3_ #15 3.616 -0.075 0.062 -0.137 25.872 3.558 0.076 O1_ #19 O5_ #18 2.920 0.281 0.832 -0.551 31.932 3.558 0.076 H2 #20 N4 #4 3.208 0.005 0.133 -0.128 5.311 3.633 0.028 H2 #20 C8 #8 3.151 0.070 0.234 -0.164 1.651 3.793 0.025 H3 #21 N1 #1 3.356 -0.034 0.035 -0.069 -6.200 3.368 0.034 H3 #21 N5 #5 2.975 0.075 0.267 -0.192 -7.770 3.563 0.030 H3 #21 C8 #8 3.251 0.029 0.163 -0.134 1.602 3.793 0.025 H3 #21 C1_ #11 3.179 0.005 0.131 -0.126 10.013 3.599 0.028 H3 #21 C2_ #12 3.754 -0.026 0.016 -0.043 3.667 3.599 0.028 H3 #21 H2 #20 2.778 -0.017 0.050 -0.067 1.982 2.970 0.022 H6 #22 N4 #4 3.195 0.008 0.140 -0.131 5.333 3.633 0.028 H6 #22 C8 #8 3.279 0.021 0.148 -0.127 1.588 3.793 0.025 H6 #22 C9 #9 2.869 0.313 0.604 -0.291 6.298 3.763 0.025 H6 #22 N9 #10 3.724 -0.028 0.017 -0.044 -7.352 3.563 0.030 H6 #22 C1_ #11 2.874 0.172 0.414 -0.242 8.294 3.599 0.028 H6 #22 C2_ #12 3.527 -0.028 0.036 -0.064 3.899 3.599 0.028 H6 #22 C3_ #14 3.341 -0.020 0.072 -0.091 4.113 3.599 0.028 H6 #22 C4_ #16 3.353 -0.021 0.068 -0.089 4.098 3.599 0.028 H6 #22 C5_ #17 3.489 -0.027 0.042 -0.069 3.941 3.599 0.028 H6 #22 O5_ #18 2.612 0.283 0.621 -0.338 -12.725 3.325 0.035 H6 #22 O1_ #19 2.792 0.077 0.297 -0.220 -9.815 3.325 0.035 H1_ #23 C3 #3 2.985 0.192 0.424 -0.232 0.000 3.793 0.025 H1_ #23 N4 #4 2.687 0.528 0.928 -0.399 0.000 3.633 0.028 H1_ #23 C6 #6 3.405 -0.005 0.094 -0.099 0.000 3.793 0.025 H1_ #23 C8 #8 4.002 -0.022 0.012 -0.035 0.000 3.793 0.025 H1_ #23 O2_ #13 2.509 0.505 0.942 -0.437 0.000 3.325 0.035 H1_ #23 C3_ #14 3.247 -0.008 0.101 -0.110 0.000 3.599 0.028 H1_ #23 C4_ #16 3.025 0.060 0.234 -0.174 0.000 3.599 0.028 H1_ #23 H3 #21 2.634 0.001 0.096 -0.094 0.000 2.970 0.022 H2_ #24 C2 #2 4.039 -0.022 0.011 -0.033 0.000 3.793 0.025 H2_ #24 C3 #3 3.318 0.011 0.128 -0.117 0.000 3.793 0.025 H2_ #24 N4 #4 2.767 0.359 0.690 -0.331 0.000 3.633 0.028 H2_ #24 N5 #5 2.665 0.479 0.868 -0.389 0.000 3.563 0.030 H2_ #24 C6 #6 3.176 0.058 0.214 -0.156 0.000 3.793 0.025 H2_ #24 C7 #7 3.600 -0.022 0.048 -0.069 0.000 3.793 0.025 H2_ #24 C8 #8 3.370 0.000 0.107 -0.106 0.000 3.793 0.025 H2_ #24 O3_ #15 2.911 0.015 0.183 -0.168 0.000 3.325 0.035 H2_ #24 C4_ #16 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H2_ #24 O1_ #19 3.322 -0.035 0.036 -0.071 0.000 3.325 0.035 H2_ #24 H1_ #23 2.848 -0.020 0.037 -0.057 0.000 2.970 0.022 H21 #25 C3 #3 3.713 -0.025 0.010 -0.035 -10.646 3.403 0.031 H21 #25 C1_ #11 2.755 0.070 0.274 -0.204 23.057 3.276 0.033 H21 #25 C3_ #14 3.237 -0.033 0.038 -0.071 8.485 3.276 0.033 H21 #25 H1_ #23 2.518 -0.006 0.077 -0.083 0.000 2.792 0.021 H21 #25 H2_ #24 2.223 0.136 0.322 -0.186 0.000 2.792 0.021 H3_ #26 N5 #5 3.267 -0.016 0.088 -0.105 0.000 3.563 0.030 H3_ #26 C6 #6 3.023 0.156 0.370 -0.214 0.000 3.793 0.025 H3_ #26 C7 #7 3.846 -0.024 0.021 -0.045 0.000 3.793 0.025 H3_ #26 C1_ #11 2.839 0.211 0.472 -0.261 0.000 3.599 0.028 H3_ #26 O2_ #13 3.318 -0.035 0.036 -0.072 0.000 3.325 0.035 H3_ #26 C5_ #17 2.686 0.465 0.838 -0.373 0.000 3.599 0.028 H3_ #26 O5_ #18 2.512 0.497 0.931 -0.433 0.000 3.325 0.035 H3_ #26 O1_ #19 2.842 0.046 0.242 -0.196 0.000 3.325 0.035 H3_ #26 H6 #22 2.759 -0.015 0.055 -0.070 0.000 2.970 0.022 H3_ #26 H2_ #24 2.401 0.107 0.279 -0.172 0.000 2.970 0.022 H31 #27 C2_ #12 2.371 0.802 1.337 -0.535 11.522 3.276 0.033 H31 #27 O2_ #13 2.005 0.085 0.231 -0.146 -43.946 2.469 0.019 H31 #27 C4_ #16 2.789 0.049 0.238 -0.188 9.826 3.276 0.033 H31 #27 H2_ #24 2.895 -0.020 0.013 -0.033 0.000 2.792 0.021 H31 #27 H3_ #26 2.799 -0.021 0.020 -0.042 0.000 2.792 0.021 H4_ #28 C1_ #11 2.872 0.174 0.416 -0.243 0.000 3.599 0.028 H4_ #28 C2_ #12 2.791 0.274 0.566 -0.292 0.000 3.599 0.028 H4_ #28 O2_ #13 2.874 0.030 0.213 -0.182 0.000 3.325 0.035 H4_ #28 O3_ #15 2.586 0.331 0.691 -0.360 0.000 3.325 0.035 H4_ #28 O5_ #18 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035 H4_ #28 H3_ #26 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H4_ #28 H31 #27 2.615 -0.017 0.048 -0.065 0.000 2.792 0.021 H51_ #29 C3_ #14 2.855 0.192 0.445 -0.252 0.000 3.599 0.028 H51_ #29 O3_ #15 3.045 -0.019 0.106 -0.125 0.000 3.325 0.035 H51_ #29 O1_ #19 3.386 -0.035 0.028 -0.063 0.000 3.325 0.035 H51_ #29 H3_ #26 3.002 -0.021 0.019 -0.040 0.000 2.970 0.022 H51_ #29 H4_ #28 2.471 0.059 0.202 -0.143 0.000 2.970 0.022 H52_ #30 C3_ #14 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H52_ #30 O1_ #19 2.655 0.217 0.521 -0.304 0.000 3.325 0.035 H52_ #30 H4_ #28 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H5_ #31 C4_ #16 3.266 -0.033 0.034 -0.067 8.411 3.276 0.033 H5_ #31 H51_ #29 2.280 0.086 0.243 -0.157 0.000 2.792 0.021 H5_ #31 H52_ #30 2.247 0.113 0.286 -0.173 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 981051406 New Structure Name/Conformational Index: BUYTOE10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 19 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=C C2 #2 C=C C3 #3 C=C N4 #4 NPYL N5 #5 N5A C6 #6 C5B C7 #7 C5B C8 #8 C5A C9 #9 CSP N9 #10 NSP C1_ #11 CR C2_ #12 CR O2_ #13 OR C3_ #14 CR O3_ #15 OR C4_ #16 CR C5_ #17 CR O5_ #18 OR O1_ #19 OR H2 #20 HC H3 #21 HC H6 #22 HC H1_ #23 HC H2_ #24 HC H21 #25 HOR H3_ #26 HC H31 #27 HOR H4_ #28 HC H51_ #29 HC H52_ #30 HC H5_ #31 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 C2 #2 2 C3 #3 2 N4 #4 39 N5 #5 65 C6 #6 64 C7 #7 64 C8 #8 63 C9 #9 4 N9 #10 42 C1_ #11 1 C2_ #12 1 O2_ #13 6 C3_ #14 1 O3_ #15 6 C4_ #16 1 C5_ #17 1 O5_ #18 6 O1_ #19 6 H2 #20 5 H3 #21 5 H6 #22 5 H1_ #23 5 H2_ #24 5 H21 #25 21 H3_ #26 5 H31 #27 21 H4_ #28 5 H51_ #29 5 H52_ #30 5 H5_ #31 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N9 #10 0.000 C1_ #11 0.000 C2_ #12 0.000 O2_ #13 0.000 C3_ #14 0.000 O3_ #15 0.000 C4_ #16 0.000 C5_ #17 0.000 O5_ #18 0.000 O1_ #19 0.000 H2 #20 0.000 H3 #21 0.000 H6 #22 0.000 H1_ #23 0.000 H2_ #24 0.000 H21 #25 0.000 H3_ #26 0.000 H31 #27 0.000 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.553 C2 #2 -0.050 C3 #3 -0.181 N4 #4 0.601 N5 #5 -0.707 C6 #6 0.139 C7 #7 0.019 C8 #8 -0.068 C9 #9 0.538 N9 #10 -0.557 C1_ #11 0.649 C2_ #12 0.280 O2_ #13 -0.680 C3_ #14 0.280 O3_ #15 -0.680 C4_ #16 0.280 C5_ #17 0.280 O5_ #18 -0.680 O1_ #19 -0.560 H2 #20 0.150 H3 #21 0.150 H6 #22 0.150 H1_ #23 0.000 H2_ #24 0.000 H21 #25 0.400 H3_ #26 0.000 H31 #27 0.400 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H5_ #31 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 144.89778 Bond Stretching 2.63611 Angle Bending 45.95789 Out-of-Plane Bending -0.02973 Stretch-Bend -1.34588 Bond Torsion Rotatable Bonds 2.74396 Ring Bonds 10.22087 Total Torsion 12.96483 Nonbonded vdW Repulsion 38.70642 vdW Attraction -29.71899 Net vdW 8.98743 Electrostatic 75.72714 RMS gradient = 2.58E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 40 2 0 1.403 1.370 0.033 0.439 6.110 N1 #1 C8 #8 40 63 0 1.369 1.348 0.021 0.202 6.733 N1 #1 C1_ #11 40 1 0 1.454 1.446 0.008 0.022 4.922 C2 #2 C3 #3 2 2 0 1.349 1.333 0.016 0.164 9.505 C2 #2 H2 #20 2 5 0 1.080 1.083 -0.003 0.002 5.170 C3 #3 N4 #4 2 39 1 1.385 1.368 0.017 0.127 6.164 C3 #3 H3 #21 2 5 0 1.075 1.083 -0.008 0.027 5.170 N4 #4 N5 #5 39 65 0 1.344 1.339 0.005 0.009 5.513 N4 #4 C8 #8 39 63 0 1.382 1.364 0.018 0.137 6.301 N5 #5 C6 #6 65 64 0 1.344 1.335 0.009 0.052 8.258 C6 #6 C7 #7 64 64 0 1.417 1.418 -0.001 0.000 4.313 C6 #6 H6 #22 64 5 0 1.083 1.080 0.003 0.005 5.506 C7 #7 C8 #8 64 63 0 1.364 1.377 -0.013 0.089 7.118 C7 #7 C9 #9 64 4 1 1.419 1.422 -0.003 0.003 5.492 C9 #9 N9 #10 4 42 0 1.161 1.160 0.001 0.001 16.582 C1_ #11 C2_ #12 1 1 0 1.539 1.508 0.031 0.282 4.258 C1_ #11 O1_ #19 1 6 0 1.444 1.418 0.026 0.236 5.047 C1_ #11 H1_ #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C2_ #12 O2_ #13 1 6 0 1.426 1.418 0.008 0.024 5.047 C2_ #12 C3_ #14 1 1 0 1.517 1.508 0.009 0.024 4.258 C2_ #12 H2_ #24 1 5 0 1.096 1.093 0.003 0.003 4.766 O2_ #13 H21 #25 6 21 0 0.981 0.972 0.009 0.045 7.794 C3_ #14 O3_ #15 1 6 0 1.438 1.418 0.020 0.140 5.047 C3_ #14 C4_ #16 1 1 0 1.524 1.508 0.016 0.074 4.258 C3_ #14 H3_ #26 1 5 0 1.094 1.093 0.001 0.000 4.766 O3_ #15 H31 #27 6 21 0 0.975 0.972 0.003 0.005 7.794 C4_ #16 C5_ #17 1 1 0 1.530 1.508 0.022 0.147 4.258 C4_ #16 O1_ #19 1 6 0 1.449 1.418 0.031 0.329 5.047 C4_ #16 H4_ #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C5_ #17 O5_ #18 1 6 0 1.426 1.418 0.008 0.025 5.047 C5_ #17 H51_ #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C5_ #17 H52_ #30 1 5 0 1.094 1.093 0.001 0.000 4.766 O5_ #18 H5_ #31 6 21 0 0.978 0.972 0.006 0.018 7.794 TOTAL BOND STRAIN ENERGY = 2.6361 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 2 40 63 0 107.143 120.447 -13.304 4.274 1.008 C2 N1 #1 C1_ 2 40 1 0 128.332 118.873 9.459 1.828 0.998 C8 N1 #1 C1_ 63 40 1 0 123.515 114.473 9.042 1.820 1.084 N1 C2 #2 C3 40 2 2 0 109.509 126.830 -17.321 5.699 0.773 N1 C2 #2 H2 40 2 5 0 121.078 112.322 8.756 0.896 0.568 C3 C2 #2 H2 2 2 5 0 129.413 121.004 8.409 0.781 0.535 C2 C3 #3 N4 2 2 39 1 106.707 122.360 -15.653 5.815 0.976 C2 C3 #3 H3 2 2 5 0 131.153 121.004 10.149 1.122 0.535 N4 C3 #3 H3 39 2 5 1 122.137 115.724 6.413 0.564 0.655 C3 N4 #4 N5 2 39 65 1 137.751 133.220 4.531 0.392 0.900 C3 N4 #4 C8 2 39 63 1 109.317 130.275 -20.958 9.470 0.858 N5 N4 #4 C8 65 39 63 0 112.927 112.087 0.840 0.020 1.284 N4 N5 #5 C6 39 65 64 0 102.932 101.550 1.382 0.072 1.738 N5 C6 #6 C7 65 64 64 0 113.503 113.570 -0.067 0.000 0.916 N5 C6 #6 H6 65 64 5 0 118.438 118.412 0.026 0.000 0.664 C7 C6 #6 H6 64 64 5 0 128.059 127.405 0.654 0.005 0.546 C6 C7 #7 C8 64 64 63 0 103.414 108.239 -4.825 0.457 0.866 C6 C7 #7 C9 64 64 4 1 128.236 126.131 2.105 0.077 0.804 C8 C7 #7 C9 63 64 4 1 128.345 123.889 4.456 0.356 0.845 N1 C8 #8 N4 40 63 39 0 107.309 119.261 -11.952 3.773 1.112 N1 C8 #8 C7 40 63 64 0 145.465 130.865 14.600 3.546 0.845 N4 C8 #8 C7 39 63 64 0 107.225 107.255 -0.030 0.000 0.813 C7 C9 #9 N9 64 4 42 1 178.940 180.000 -1.060 0.012 0.473 N1 C1_ #11 C2_ 40 1 1 0 111.782 108.678 3.104 0.233 1.130 N1 C1_ #11 O1_ 40 1 6 0 110.481 110.779 -0.298 0.003 1.371 N1 C1_ #11 H1_ 40 1 5 0 109.787 109.870 -0.083 0.000 0.719 C2_ C1_ #11 O1_ 1 1 6 0 106.662 108.133 -1.471 0.048 0.992 C2_ C1_ #11 H1_ 1 1 5 0 110.993 110.549 0.444 0.003 0.636 O1_ C1_ #11 H1_ 6 1 5 0 106.988 108.577 -1.589 0.044 0.781 C1_ C2_ #12 O2_ 1 1 6 0 114.556 108.133 6.423 0.857 0.992 C1_ C2_ #12 C3_ 1 1 1 0 101.147 109.608 -8.461 1.414 0.851 C1_ C2_ #12 H2_ 1 1 5 0 110.941 110.549 0.392 0.002 0.636 O2_ C2_ #12 C3_ 6 1 1 0 111.485 108.133 3.352 0.239 0.992 O2_ C2_ #12 H2_ 6 1 5 0 108.180 108.577 -0.397 0.003 0.781 C3_ C2_ #12 H2_ 1 1 5 0 110.420 110.549 -0.129 0.000 0.636 C2_ O2_ #13 H21 1 6 21 0 105.817 106.503 -0.686 0.008 0.793 C2_ C3_ #14 O3_ 1 1 6 0 107.682 108.133 -0.451 0.004 0.992 C2_ C3_ #14 C4_ 1 1 1 0 102.270 109.608 -7.338 1.056 0.851 C2_ C3_ #14 H3_ 1 1 5 0 113.448 110.549 2.899 0.115 0.636 O3_ C3_ #14 C4_ 6 1 1 0 110.901 108.133 2.768 0.163 0.992 O3_ C3_ #14 H3_ 6 1 5 0 107.581 108.577 -0.996 0.017 0.781 C4_ C3_ #14 H3_ 1 1 5 0 114.757 110.549 4.208 0.240 0.636 C3_ O3_ #15 H31 1 6 21 0 107.884 106.503 1.381 0.033 0.793 C3_ C4_ #16 C5_ 1 1 1 0 112.949 109.608 3.341 0.203 0.851 C3_ C4_ #16 O1_ 1 1 6 0 107.068 108.133 -1.065 0.025 0.992 C3_ C4_ #16 H4_ 1 1 5 0 112.254 110.549 1.705 0.040 0.636 C5_ C4_ #16 O1_ 1 1 6 0 107.373 108.133 -0.760 0.013 0.992 C5_ C4_ #16 H4_ 1 1 5 0 110.119 110.549 -0.430 0.003 0.636 O1_ C4_ #16 H4_ 6 1 5 0 106.715 108.577 -1.862 0.060 0.781 C4_ C5_ #17 O5_ 1 1 6 0 109.527 108.133 1.394 0.042 0.992 C4_ C5_ #17 H51_ 1 1 5 0 111.881 110.549 1.332 0.025 0.636 C4_ C5_ #17 H52_ 1 1 5 0 111.161 110.549 0.612 0.005 0.636 O5_ C5_ #17 H51_ 6 1 5 0 107.157 108.577 -1.420 0.035 0.781 O5_ C5_ #17 H52_ 6 1 5 0 108.122 108.577 -0.455 0.004 0.781 H51_ C5_ #17 H52_ 5 1 5 0 108.843 108.836 0.007 0.000 0.516 C5_ O5_ #18 H5_ 1 6 21 0 106.331 106.503 -0.172 0.001 0.793 C1_ O1_ #19 C4_ 1 6 1 0 108.180 106.926 1.254 0.041 1.197 TOTAL ANGLE STRAIN ENERGY = 45.9579 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 2 40 63 0 107.143 -13.304 0.033 -0.327 0.300 C8 N1 #1 C2 63 40 2 0 107.143 -13.304 0.021 -0.209 0.300 C2 N1 #1 C1_ 2 40 1 0 128.332 9.459 0.033 0.233 0.300 C1_ N1 #1 C2 1 40 2 0 128.332 9.459 0.008 0.056 0.300 C8 N1 #1 C1_ 63 40 1 0 123.515 9.042 0.021 0.142 0.300 C1_ N1 #1 C8 1 40 63 0 123.515 9.042 0.008 0.054 0.300 N1 C2 #2 C3 40 2 2 0 109.509 -17.321 0.033 -0.554 0.390 C3 C2 #2 N1 2 2 40 0 109.509 -17.321 0.016 -0.198 0.289 N1 C2 #2 H2 40 2 5 0 121.078 8.756 0.033 0.332 0.463 H2 C2 #2 N1 5 2 40 0 121.078 8.756 -0.003 -0.004 0.070 C3 C2 #2 H2 2 2 5 0 129.413 8.409 0.016 0.069 0.207 H2 C2 #2 C3 5 2 2 0 129.413 8.409 -0.003 -0.009 0.157 C2 C3 #3 N4 2 2 39 2 106.707 -15.653 0.016 -0.185 0.300 N4 C3 #3 C2 39 2 2 2 106.707 -15.653 0.017 -0.203 0.300 C2 C3 #3 H3 2 2 5 0 131.153 10.149 0.016 0.083 0.207 H3 C3 #3 C2 5 2 2 0 131.153 10.149 -0.008 -0.034 0.157 N4 C3 #3 H3 39 2 5 2 122.137 6.413 0.017 0.083 0.300 H3 C3 #3 N4 5 2 39 2 122.137 6.413 -0.008 -0.014 0.100 C3 N4 #4 N5 2 39 65 1 137.751 4.531 0.017 0.059 0.300 N5 N4 #4 C3 65 39 2 1 137.751 4.531 0.005 0.016 0.300 C3 N4 #4 C8 2 39 63 1 109.317 -20.958 0.017 -0.272 0.300 C8 N4 #4 C3 63 39 2 1 109.317 -20.958 0.018 -0.279 0.300 N5 N4 #4 C8 65 39 63 0 112.927 0.840 0.005 0.005 0.506 C8 N4 #4 N5 63 39 65 0 112.927 0.840 0.018 0.028 0.741 N4 N5 #5 C6 39 65 64 0 102.932 1.382 0.005 0.009 0.528 C6 N5 #5 N4 64 65 39 0 102.932 1.382 0.009 0.021 0.644 N5 C6 #6 C7 65 64 64 0 113.503 -0.067 0.009 -0.001 0.403 C7 C6 #6 N5 64 64 65 0 113.503 -0.067 -0.001 0.000 0.079 N5 C6 #6 H6 65 64 5 0 118.438 0.026 0.009 0.000 0.436 H6 C6 #6 N5 5 64 65 0 118.438 0.026 0.003 0.000 0.051 C7 C6 #6 H6 64 64 5 0 128.059 0.654 -0.001 0.000 0.369 H6 C6 #6 C7 5 64 64 0 128.059 0.654 0.003 0.000 0.085 C6 C7 #7 C8 64 64 63 0 103.414 -4.825 -0.001 0.000 0.030 C8 C7 #7 C6 63 64 64 0 103.414 -4.825 -0.013 0.033 0.206 C6 C7 #7 C9 64 64 4 1 128.236 2.105 -0.001 -0.001 0.300 C9 C7 #7 C6 4 64 64 1 128.236 2.105 -0.003 -0.005 0.300 C8 C7 #7 C9 63 64 4 1 128.345 4.456 -0.013 -0.044 0.300 C9 C7 #7 C8 4 64 63 1 128.345 4.456 -0.003 -0.010 0.300 N1 C8 #8 N4 40 63 39 0 107.309 -11.952 0.021 -0.188 0.300 N4 C8 #8 N1 39 63 40 0 107.309 -11.952 0.018 -0.159 0.300 N1 C8 #8 C7 40 63 64 0 145.465 14.600 0.021 0.229 0.300 C7 C8 #8 N1 64 63 40 0 145.465 14.600 -0.013 -0.143 0.300 N4 C8 #8 C7 39 63 64 0 107.225 -0.030 0.018 -0.001 0.422 C7 C8 #8 N4 64 63 39 0 107.225 -0.030 -0.013 0.000 0.409 N1 C1_ #11 C2_ 40 1 1 0 111.782 3.104 0.008 0.018 0.300 C2_ C1_ #11 N1 1 1 40 0 111.782 3.104 0.031 0.073 0.300 N1 C1_ #11 O1_ 40 1 6 0 110.481 -0.298 0.008 -0.002 0.300 O1_ C1_ #11 N1 6 1 40 0 110.481 -0.298 0.026 -0.006 0.300 N1 C1_ #11 H1_ 40 1 5 0 109.787 -0.083 0.008 -0.001 0.335 H1_ C1_ #11 N1 5 1 40 0 109.787 -0.083 0.004 0.000 0.023 C2_ C1_ #11 O1_ 1 1 6 0 106.662 -1.471 0.031 -0.020 0.173 O1_ C1_ #11 C2_ 6 1 1 0 106.662 -1.471 0.026 -0.040 0.417 C2_ C1_ #11 H1_ 1 1 5 0 110.993 0.444 0.031 0.008 0.227 H1_ C1_ #11 C2_ 5 1 1 0 110.993 0.444 0.004 0.000 0.070 O1_ C1_ #11 H1_ 6 1 5 0 106.988 -1.589 0.026 -0.046 0.436 H1_ C1_ #11 O1_ 5 1 6 0 106.988 -1.589 0.004 0.000 0.013 C1_ C2_ #12 O2_ 1 1 6 0 114.556 6.423 0.031 0.087 0.173 O2_ C2_ #12 C1_ 6 1 1 0 114.556 6.423 0.008 0.055 0.417 C1_ C2_ #12 C3_ 1 1 1 0 101.147 -8.461 0.031 -0.137 0.206 C3_ C2_ #12 C1_ 1 1 1 0 101.147 -8.461 0.009 -0.039 0.206 C1_ C2_ #12 H2_ 1 1 5 0 110.941 0.392 0.031 0.007 0.227 H2_ C2_ #12 C1_ 5 1 1 0 110.941 0.392 0.003 0.000 0.070 O2_ C2_ #12 C3_ 6 1 1 0 111.485 3.352 0.008 0.028 0.417 C3_ C2_ #12 O2_ 1 1 6 0 111.485 3.352 0.009 0.013 0.173 O2_ C2_ #12 H2_ 6 1 5 0 108.180 -0.397 0.008 -0.004 0.436 H2_ C2_ #12 O2_ 5 1 6 0 108.180 -0.397 0.003 0.000 0.013 C3_ C2_ #12 H2_ 1 1 5 0 110.420 -0.129 0.009 -0.001 0.227 H2_ C2_ #12 C3_ 5 1 1 0 110.420 -0.129 0.003 0.000 0.070 C2_ O2_ #13 H21 1 6 21 0 105.817 -0.686 0.008 -0.004 0.256 H21 O2_ #13 C2_ 21 6 1 0 105.817 -0.686 0.009 -0.002 0.143 C2_ C3_ #14 O3_ 1 1 6 0 107.682 -0.451 0.009 -0.002 0.173 O3_ C3_ #14 C2_ 6 1 1 0 107.682 -0.451 0.020 -0.009 0.417 C2_ C3_ #14 C4_ 1 1 1 0 102.270 -7.338 0.009 -0.034 0.206 C4_ C3_ #14 C2_ 1 1 1 0 102.270 -7.338 0.016 -0.060 0.206 C2_ C3_ #14 H3_ 1 1 5 0 113.448 2.899 0.009 0.015 0.227 H3_ C3_ #14 C2_ 5 1 1 0 113.448 2.899 0.001 0.000 0.070 O3_ C3_ #14 C4_ 6 1 1 0 110.901 2.768 0.020 0.058 0.417 C4_ C3_ #14 O3_ 1 1 6 0 110.901 2.768 0.016 0.019 0.173 O3_ C3_ #14 H3_ 6 1 5 0 107.581 -0.996 0.020 -0.022 0.436 H3_ C3_ #14 O3_ 5 1 6 0 107.581 -0.996 0.001 0.000 0.013 C4_ C3_ #14 H3_ 1 1 5 0 114.757 4.208 0.016 0.038 0.227 H3_ C3_ #14 C4_ 5 1 1 0 114.757 4.208 0.001 0.000 0.070 C3_ O3_ #15 H31 1 6 21 0 107.884 1.381 0.020 0.018 0.256 H31 O3_ #15 C3_ 21 6 1 0 107.884 1.381 0.003 0.002 0.143 C3_ C4_ #16 C5_ 1 1 1 0 112.949 3.341 0.016 0.027 0.206 C5_ C4_ #16 C3_ 1 1 1 0 112.949 3.341 0.022 0.039 0.206 C3_ C4_ #16 O1_ 1 1 6 0 107.068 -1.065 0.016 -0.007 0.173 O1_ C4_ #16 C3_ 6 1 1 0 107.068 -1.065 0.031 -0.035 0.417 C3_ C4_ #16 H4_ 1 1 5 0 112.254 1.705 0.016 0.015 0.227 H4_ C4_ #16 C3_ 5 1 1 0 112.254 1.705 0.002 0.001 0.070 C5_ C4_ #16 O1_ 1 1 6 0 107.373 -0.760 0.022 -0.007 0.173 O1_ C4_ #16 C5_ 6 1 1 0 107.373 -0.760 0.031 -0.025 0.417 C5_ C4_ #16 H4_ 1 1 5 0 110.119 -0.430 0.022 -0.005 0.227 H4_ C4_ #16 C5_ 5 1 1 0 110.119 -0.430 0.002 0.000 0.070 O1_ C4_ #16 H4_ 6 1 5 0 106.715 -1.862 0.031 -0.063 0.436 H4_ C4_ #16 O1_ 5 1 6 0 106.715 -1.862 0.002 0.000 0.013 C4_ C5_ #17 O5_ 1 1 6 0 109.527 1.394 0.022 0.014 0.173 O5_ C5_ #17 C4_ 6 1 1 0 109.527 1.394 0.008 0.012 0.417 C4_ C5_ #17 H51_ 1 1 5 0 111.881 1.332 0.022 0.017 0.227 H51_ C5_ #17 C4_ 5 1 1 0 111.881 1.332 0.001 0.000 0.070 C4_ C5_ #17 H52_ 1 1 5 0 111.161 0.612 0.022 0.008 0.227 H52_ C5_ #17 C4_ 5 1 1 0 111.161 0.612 0.001 0.000 0.070 O5_ C5_ #17 H51_ 6 1 5 0 107.157 -1.420 0.008 -0.013 0.436 H51_ C5_ #17 O5_ 5 1 6 0 107.157 -1.420 0.001 0.000 0.013 O5_ C5_ #17 H52_ 6 1 5 0 108.122 -0.455 0.008 -0.004 0.436 H52_ C5_ #17 O5_ 5 1 6 0 108.122 -0.455 0.001 0.000 0.013 H51_ C5_ #17 H52_ 5 1 5 0 108.843 0.007 0.001 0.000 0.115 H52_ C5_ #17 H51_ 5 1 5 0 108.843 0.007 0.001 0.000 0.115 C5_ O5_ #18 H5_ 1 6 21 0 106.331 -0.172 0.008 -0.001 0.256 H5_ O5_ #18 C5_ 21 6 1 0 106.331 -0.172 0.006 0.000 0.143 C1_ O1_ #19 C4_ 1 6 1 0 108.180 1.254 0.026 0.025 0.309 C4_ O1_ #19 C1_ 1 6 1 0 108.180 1.254 0.031 0.030 0.309 TOTAL STRETCH-BEND STRAIN ENERGY = -1.3459 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C8 C1_ #11 2 40 63 1 -8.868 -0.009 -0.005 C2 N1 C1_ C8 #8 2 40 1 63 10.824 -0.013 -0.005 C8 N1 C1_ C2 #2 63 40 1 2 -10.176 -0.011 -0.005 N1 C2 C3 H2 #20 40 2 2 5 -0.104 0.000 0.012 N1 C2 H2 C3 #3 40 2 5 2 0.114 0.000 0.012 C3 C2 H2 N1 #1 2 2 5 40 -0.126 0.000 0.012 C2 C3 N4 H3 #21 2 2 39 5 0.548 0.000 0.020 C2 C3 H3 N4 #4 2 2 5 39 -0.697 0.000 0.020 N4 C3 H3 C2 #2 39 2 5 2 0.619 0.000 0.020 C3 N4 N5 C8 #8 2 39 65 63 -0.931 0.000 0.020 C3 N4 C8 N5 #5 2 39 63 65 0.664 0.000 0.020 N5 N4 C8 C3 #3 65 39 63 2 -0.680 0.000 0.020 N5 C6 C7 H6 #22 65 64 64 5 -0.143 0.000 0.052 N5 C6 H6 C7 #7 65 64 5 64 0.149 0.000 0.052 C7 C6 H6 N5 #5 64 64 5 65 -0.167 0.000 0.052 C6 C7 C8 C9 #9 64 64 63 4 -0.615 0.000 0.040 C6 C7 C9 C8 #8 64 64 4 63 0.762 0.001 0.040 C8 C7 C9 C6 #6 63 64 4 64 -0.763 0.001 0.040 N1 C8 N4 C7 #7 40 63 39 64 -0.256 0.000 0.050 N1 C8 C7 N4 #4 40 63 64 39 0.432 0.000 0.050 N4 C8 C7 N1 #1 39 63 64 40 -0.256 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0297 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 N4 40 2 2 39 0 -0.849 0.003 0.000 12.000 0.000 N1 C2 #2 C3 #3 H3 40 2 2 5 0 179.878 0.000 0.000 12.000 0.000 N1 C8 #8 N4 #4 C3 40 63 39 2 0 0.664 0.001 0.000 4.000 0.000 N1 C8 #8 N4 #4 N5 40 63 39 65 0 179.944 0.000 0.000 4.000 0.000 N1 C8 #8 C7 #7 C6 40 63 64 64 0 -179.656 0.000 0.000 7.000 0.000 N1 C8 #8 C7 #7 C9 40 63 64 4 0 1.128 0.003 0.000 7.000 0.000 N1 C1_ #11 C2_ #12 O2_ 40 1 1 6 0 -86.236 0.121 0.000 0.000 0.300 N1 C1_ #11 C2_ #12 C3_ 40 1 1 1 0 153.735 0.121 0.000 0.000 0.300 N1 C1_ #11 C2_ #12 H2_ 40 1 1 5 0 36.594 0.099 0.000 0.000 0.300 N1 C1_ #11 O1_ #19 C4_ 40 1 6 1 0 -136.310 0.166 0.000 0.000 0.200 C2 N1 #1 C8 #8 N4 2 40 63 39 0 -1.156 0.001 0.000 3.600 0.000 C2 N1 #1 C8 #8 C7 2 40 63 64 0 178.391 0.003 0.000 3.600 0.000 C2 N1 #1 C1_ #11 C2_ 2 40 1 1 0 -86.903 0.105 0.000 0.000 0.250 C2 N1 #1 C1_ #11 O1_ 2 40 1 6 0 31.707 0.114 0.000 0.000 0.250 C2 N1 #1 C1_ #11 H1_ 2 40 1 5 0 149.471 0.128 0.000 0.000 0.250 C2 C3 #3 N4 #4 N5 2 2 39 65 1 -178.893 0.002 0.000 6.000 0.000 C2 C3 #3 N4 #4 C8 2 2 39 63 1 0.120 0.000 0.000 6.000 0.000 C3 C2 #2 N1 #1 C8 2 2 40 63 0 1.269 0.002 0.000 3.700 0.000 C3 C2 #2 N1 #1 C1_ 2 2 40 1 0 169.936 0.113 0.000 3.700 0.000 C3 N4 #4 N5 #5 C6 2 39 65 64 0 178.775 0.002 0.000 4.000 0.000 C3 N4 #4 C8 #8 C7 2 39 63 64 0 -179.067 0.001 0.000 4.000 0.000 N4 C3 #3 C2 #2 H2 39 2 2 5 0 179.285 0.002 0.000 12.000 0.000 N4 N5 #5 C6 #6 C7 39 65 64 64 0 0.142 0.000 0.000 7.000 0.000 N4 N5 #5 C6 #6 H6 39 65 64 5 0 179.979 0.000 0.000 7.000 0.000 N4 C8 #8 N1 #1 C1_ 39 63 40 1 0 -170.501 0.098 0.000 3.600 0.000 N4 C8 #8 C7 #7 C6 39 63 64 64 0 -0.108 0.000 0.000 7.000 0.000 N4 C8 #8 C7 #7 C9 39 63 64 4 0 -179.324 0.001 0.000 7.000 0.000 N5 N4 #4 C3 #3 H3 65 39 2 5 1 0.460 0.000 0.000 6.000 0.000 N5 N4 #4 C8 #8 C7 65 39 63 64 0 0.212 0.000 0.000 4.000 0.000 N5 C6 #6 C7 #7 C8 65 64 64 63 0 -0.021 0.000 0.000 7.000 0.000 N5 C6 #6 C7 #7 C9 65 64 64 4 0 179.196 0.001 0.000 7.000 0.000 C6 N5 #5 N4 #4 C8 64 65 39 63 0 -0.214 0.000 0.000 4.000 0.000 C7 C8 #8 N1 #1 C1_ 64 63 40 1 0 9.046 0.089 0.000 3.600 0.000 C8 N1 #1 C2 #2 H2 63 40 2 5 0 -178.852 0.001 0.000 3.700 0.000 C8 N1 #1 C1_ #11 C2_ 63 40 1 1 0 80.080 0.063 0.000 0.000 0.250 C8 N1 #1 C1_ #11 O1_ 63 40 1 6 0 -161.309 0.055 0.000 0.000 0.250 C8 N1 #1 C1_ #11 H1_ 63 40 1 5 0 -43.546 0.044 0.000 0.000 0.250 C8 N4 #4 C3 #3 H3 63 39 2 5 1 179.473 0.001 0.000 6.000 0.000 C8 C7 #7 C6 #6 H6 63 64 64 5 0 -179.839 0.000 0.000 7.000 0.000 C9 C7 #7 C6 #6 H6 4 64 64 5 0 -0.623 0.001 0.000 7.000 0.000 C1_ N1 #1 C2 #2 H2 1 40 2 5 0 -10.185 0.116 0.000 3.700 0.000 C1_ C2_ #12 O2_ #13 H21 1 1 6 21 0 -75.052 0.287 0.000 0.270 0.237 C1_ C2_ #12 C3_ #14 O3_ 1 1 1 6 0 79.643 1.410 -0.688 1.757 0.477 C1_ C2_ #12 C3_ #14 C4_ 1 1 1 1 5 -37.263 0.283 0.144 -0.547 1.126 C1_ C2_ #12 C3_ #14 H3_ 1 1 1 5 0 -161.421 0.010 0.639 -0.630 0.264 C1_ O1_ #19 C4_ #16 C3_ 1 6 1 1 5 -9.802 -0.551 0.000 0.243 -0.596 C1_ O1_ #19 C4_ #16 C5_ 1 6 1 1 0 111.760 1.157 -0.681 0.755 0.755 C1_ O1_ #19 C4_ #16 H4_ 1 6 1 5 0 -130.189 0.818 0.571 0.319 0.570 C2_ C1_ #11 O1_ #19 C4_ 1 1 6 1 5 -14.624 -0.497 0.000 0.243 -0.596 C2_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -178.395 0.001 0.000 0.270 0.237 C2_ C3_ #14 C4_ #16 C5_ 1 1 1 1 0 -87.690 0.879 0.103 0.681 0.332 C2_ C3_ #14 C4_ #16 O1_ 1 1 1 6 5 30.291 0.027 0.000 0.000 0.054 C2_ C3_ #14 C4_ #16 H4_ 1 1 1 5 0 147.080 0.017 0.639 -0.630 0.264 O2_ C2_ #12 C1_ #11 O1_ 6 1 1 6 0 152.907 0.720 0.408 1.397 0.961 O2_ C2_ #12 C1_ #11 H1_ 6 1 1 5 0 36.707 -0.115 -0.654 1.072 0.279 O2_ C2_ #12 C3_ #14 O3_ 6 1 1 6 0 -42.550 1.180 0.408 1.397 0.961 O2_ C2_ #12 C3_ #14 C4_ 6 1 1 1 0 -159.456 0.320 -0.688 1.757 0.477 O2_ C2_ #12 C3_ #14 H3_ 6 1 1 5 0 76.386 0.657 -0.654 1.072 0.279 C3_ C2_ #12 C1_ #11 O1_ 1 1 1 6 5 32.877 0.023 0.000 0.000 0.054 C3_ C2_ #12 C1_ #11 H1_ 1 1 1 5 0 -83.323 -0.178 0.639 -0.630 0.264 C3_ C2_ #12 O2_ #13 H21 1 1 6 21 0 39.043 0.172 0.000 0.270 0.237 C3_ C4_ #16 C5_ #17 O5_ 1 1 1 6 0 -179.895 0.000 -0.688 1.757 0.477 C3_ C4_ #16 C5_ #17 H51_ 1 1 1 5 0 61.438 -0.013 0.639 -0.630 0.264 C3_ C4_ #16 C5_ #17 H52_ 1 1 1 5 0 -60.478 0.000 0.639 -0.630 0.264 O3_ C3_ #14 C2_ #12 H2_ 6 1 1 5 0 -162.837 0.131 -0.654 1.072 0.279 O3_ C3_ #14 C4_ #16 C5_ 6 1 1 1 0 157.742 0.371 -0.688 1.757 0.477 O3_ C3_ #14 C4_ #16 O1_ 6 1 1 6 0 -84.277 1.946 0.408 1.397 0.961 O3_ C3_ #14 C4_ #16 H4_ 6 1 1 5 0 32.512 -0.172 -0.654 1.072 0.279 C4_ C3_ #14 C2_ #12 H2_ 1 1 1 5 0 80.257 -0.171 0.639 -0.630 0.264 C4_ C3_ #14 O3_ #15 H31 1 1 6 21 0 -67.264 0.238 0.000 0.270 0.237 C4_ C5_ #17 O5_ #18 H5_ 1 1 6 21 0 -44.123 0.170 0.000 0.270 0.237 C4_ O1_ #19 C1_ #11 H1_ 1 6 1 5 0 104.221 0.993 0.571 0.319 0.570 C5_ C4_ #16 C3_ #14 H3_ 1 1 1 5 0 35.590 0.460 0.639 -0.630 0.264 O5_ C5_ #17 C4_ #16 O1_ 6 1 1 6 0 62.302 1.397 0.408 1.397 0.961 O5_ C5_ #17 C4_ #16 H4_ 6 1 1 5 0 -53.517 0.180 -0.654 1.072 0.279 O1_ C1_ #11 C2_ #12 H2_ 6 1 1 5 0 -84.263 0.800 -0.654 1.072 0.279 O1_ C4_ #16 C3_ #14 H3_ 6 1 1 5 0 153.572 0.292 -0.654 1.072 0.279 O1_ C4_ #16 C5_ #17 H51_ 6 1 1 5 0 -56.365 0.237 -0.654 1.072 0.279 O1_ C4_ #16 C5_ #17 H52_ 6 1 1 5 0 -178.281 0.001 -0.654 1.072 0.279 H2 C2 #2 C3 #3 H3 5 2 2 5 0 0.012 0.000 0.000 12.000 0.000 H1_ C1_ #11 C2_ #12 H2_ 5 1 1 5 0 159.537 -0.079 0.284 -1.386 0.314 H2_ C2_ #12 O2_ #13 H21 5 1 6 21 0 160.639 0.068 0.596 -0.276 0.346 H2_ C2_ #12 C3_ #14 H3_ 5 1 1 5 0 -43.901 -0.370 0.284 -1.386 0.314 H3_ C3_ #14 O3_ #15 H31 5 1 6 21 0 58.981 0.249 0.596 -0.276 0.346 H3_ C3_ #14 C4_ #16 H4_ 5 1 1 5 0 -89.640 -1.089 0.284 -1.386 0.314 H4_ C4_ #16 C5_ #17 H51_ 5 1 1 5 0 -172.184 -0.011 0.284 -1.386 0.314 H4_ C4_ #16 C5_ #17 H52_ 5 1 1 5 0 65.899 -0.947 0.284 -1.386 0.314 H51_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 77.433 0.167 0.596 -0.276 0.346 H52_ C5_ #17 O5_ #18 H5_ 5 1 6 21 0 -165.392 0.040 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 12.9648 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 87.459 8.987 38.706 -29.719 75.727 2.744 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #5 N1 #1 3.438 0.011 0.334 -0.323 27.912 3.890 0.072 N5 #5 C2 #2 3.532 0.040 0.373 -0.333 2.457 4.055 0.068 C6 #6 N1 #1 3.549 0.029 0.353 -0.323 -5.312 4.055 0.068 C6 #6 C2 #2 4.126 -0.067 0.083 -0.151 -0.552 4.193 0.068 C6 #6 C3 #3 3.486 0.189 0.639 -0.450 -1.769 4.193 0.068 C7 #7 C2 #2 3.593 0.081 0.452 -0.370 -0.065 4.193 0.068 C7 #7 C3 #3 3.442 0.249 0.738 -0.489 -0.245 4.193 0.068 C9 #9 N1 #1 3.389 0.146 0.569 -0.423 -21.555 4.032 0.068 C9 #9 C2 #2 4.632 -0.051 0.017 -0.068 -1.908 4.174 0.068 C9 #9 C3 #3 4.740 -0.046 0.013 -0.059 -6.752 4.174 0.068 C9 #9 N4 #4 3.600 0.011 0.320 -0.310 22.053 4.073 0.069 C9 #9 N5 #5 3.678 -0.033 0.216 -0.249 -25.407 4.032 0.068 N9 #10 N1 #1 4.275 -0.057 0.021 -0.078 23.658 3.890 0.072 N9 #10 C6 #6 3.633 -0.011 0.267 -0.278 -5.229 4.055 0.068 N9 #10 C8 #8 3.588 0.009 0.310 -0.302 2.578 4.055 0.068 C1_ #11 C3 #3 3.655 -0.013 0.258 -0.270 -7.897 4.075 0.067 C1_ #11 N4 #4 3.610 -0.033 0.223 -0.256 26.527 3.961 0.070 C1_ #11 C6 #6 4.563 -0.048 0.015 -0.063 6.486 4.075 0.067 C1_ #11 C7 #7 3.328 0.271 0.767 -0.496 0.909 4.075 0.067 C1_ #11 C9 #9 3.538 0.034 0.358 -0.324 32.325 4.053 0.067 C1_ #11 N9 #10 4.083 -0.065 0.041 -0.106 -29.055 3.914 0.070 C2_ #12 C2 #2 3.386 0.188 0.631 -0.443 -1.015 4.075 0.067 C2_ #12 C3 #3 4.369 -0.057 0.027 -0.084 -3.809 4.075 0.067 C2_ #12 N4 #4 4.294 -0.058 0.025 -0.082 12.856 3.961 0.070 C2_ #12 C7 #7 3.881 -0.060 0.123 -0.183 0.449 4.075 0.067 C2_ #12 C8 #8 3.243 0.432 1.018 -0.586 -1.432 4.075 0.067 C2_ #12 C9 #9 3.938 -0.065 0.096 -0.161 12.547 4.053 0.067 C2_ #12 N9 #10 4.348 -0.052 0.018 -0.070 -11.779 3.914 0.070 O2_ #13 N1 #1 3.227 0.067 0.440 -0.373 28.587 3.742 0.071 O2_ #13 C2 #2 4.330 -0.049 0.018 -0.067 2.577 3.936 0.063 O2_ #13 C7 #7 3.570 -0.025 0.212 -0.237 -1.185 3.936 0.063 O2_ #13 C8 #8 3.444 0.028 0.327 -0.299 4.369 3.936 0.063 O2_ #13 C9 #9 3.273 0.149 0.552 -0.403 -36.560 3.909 0.064 O2_ #13 N9 #10 3.481 -0.051 0.177 -0.228 35.629 3.742 0.071 C3_ #14 N1 #1 3.643 -0.051 0.173 -0.223 -10.446 3.914 0.070 C3_ #14 C2 #2 4.417 -0.055 0.023 -0.078 -1.041 4.075 0.067 C3_ #14 C8 #8 4.609 -0.046 0.013 -0.059 -1.349 4.075 0.067 O3_ #15 N1 #1 4.332 -0.044 0.010 -0.054 28.499 3.742 0.071 O3_ #15 C1_ #11 2.912 0.704 1.429 -0.725 -37.108 3.771 0.068 O3_ #15 O2_ #13 2.663 1.223 2.220 -0.997 42.454 3.558 0.076 C4_ #16 N1 #1 3.499 -0.008 0.282 -0.290 -10.867 3.914 0.070 C4_ #16 C2 #2 3.968 -0.065 0.093 -0.158 -1.157 4.075 0.067 C4_ #16 O2_ #13 3.642 -0.065 0.106 -0.171 -12.845 3.771 0.068 C5_ #17 N1 #1 4.056 -0.066 0.044 -0.111 -12.526 3.914 0.070 C5_ #17 C2 #2 4.018 -0.066 0.080 -0.146 -1.143 4.075 0.067 C5_ #17 C1_ #11 3.325 0.128 0.536 -0.407 13.412 3.938 0.068 C5_ #17 C2_ #12 3.160 0.383 0.949 -0.566 6.084 3.938 0.068 C5_ #17 O3_ #15 3.772 -0.068 0.068 -0.135 -12.406 3.771 0.068 O5_ #18 C2 #2 4.289 -0.051 0.021 -0.071 2.602 3.936 0.063 O5_ #18 C1_ #11 4.063 -0.057 0.026 -0.083 -35.634 3.771 0.068 O5_ #18 C2_ #12 4.330 -0.044 0.011 -0.055 -14.435 3.771 0.068 O5_ #18 C3_ #14 3.784 -0.068 0.065 -0.133 -12.370 3.771 0.068 O1_ #19 C2 #2 2.918 1.135 2.005 -0.870 2.350 3.936 0.063 O1_ #19 C3 #3 4.222 -0.054 0.025 -0.079 7.879 3.936 0.063 O1_ #19 C8 #8 3.665 -0.046 0.154 -0.200 2.538 3.936 0.063 O1_ #19 O2_ #13 3.643 -0.074 0.056 -0.131 25.678 3.558 0.076 O1_ #19 O3_ #15 3.068 0.072 0.472 -0.400 30.414 3.558 0.076 O1_ #19 O5_ #18 2.818 0.536 1.227 -0.692 33.063 3.558 0.076 H2 #20 N4 #4 3.254 -0.004 0.112 -0.116 6.790 3.633 0.028 H2 #20 C8 #8 3.252 0.029 0.163 -0.134 -0.765 3.793 0.025 H2 #20 C1_ #11 2.876 0.170 0.411 -0.241 8.288 3.599 0.028 H2 #20 C2_ #12 3.608 -0.028 0.027 -0.055 3.813 3.599 0.028 H2 #20 C4_ #16 3.579 -0.028 0.030 -0.058 3.843 3.599 0.028 H2 #20 C5_ #17 3.318 -0.018 0.078 -0.095 4.141 3.599 0.028 H2 #20 O5_ #18 3.370 -0.035 0.030 -0.065 -9.902 3.325 0.035 H2 #20 O1_ #19 2.694 0.166 0.443 -0.277 -10.164 3.325 0.035 H3 #21 N1 #1 3.304 -0.020 0.077 -0.097 -6.161 3.563 0.030 H3 #21 N5 #5 2.951 0.090 0.292 -0.202 -8.797 3.563 0.030 H3 #21 C8 #8 3.275 0.022 0.150 -0.128 -0.759 3.793 0.025 H3 #21 H2 #20 2.742 -0.014 0.059 -0.073 2.007 2.970 0.022 H6 #22 N4 #4 3.129 0.028 0.178 -0.150 7.059 3.633 0.028 H6 #22 C8 #8 3.243 0.032 0.168 -0.136 -0.767 3.793 0.025 H6 #22 C9 #9 2.975 0.182 0.412 -0.230 6.645 3.763 0.025 H6 #22 N9 #10 3.867 -0.024 0.010 -0.035 -7.084 3.563 0.030 H1_ #23 C2 #2 3.391 -0.003 0.099 -0.102 0.000 3.793 0.025 H1_ #23 C7 #7 3.161 0.065 0.225 -0.161 0.000 3.793 0.025 H1_ #23 C8 #8 2.706 0.704 1.140 -0.436 0.000 3.793 0.025 H1_ #23 C9 #9 2.999 0.159 0.377 -0.219 0.000 3.763 0.025 H1_ #23 N9 #10 3.336 -0.023 0.068 -0.091 0.000 3.563 0.030 H1_ #23 O2_ #13 2.641 0.236 0.550 -0.314 0.000 3.325 0.035 H1_ #23 C3_ #14 2.804 0.256 0.539 -0.283 0.000 3.599 0.028 H1_ #23 O3_ #15 2.791 0.077 0.298 -0.220 0.000 3.325 0.035 H1_ #23 C4_ #16 2.936 0.117 0.327 -0.211 0.000 3.599 0.028 H2_ #24 N1 #1 2.599 0.657 1.114 -0.457 0.000 3.563 0.030 H2_ #24 C2 #2 3.095 0.101 0.286 -0.184 0.000 3.793 0.025 H2_ #24 C3 #3 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025 H2_ #24 C8 #8 3.362 0.002 0.110 -0.108 0.000 3.793 0.025 H2_ #24 O3_ #15 3.329 -0.035 0.035 -0.070 0.000 3.325 0.035 H2_ #24 C4_ #16 2.774 0.299 0.602 -0.303 0.000 3.599 0.028 H2_ #24 C5_ #17 3.012 0.067 0.246 -0.179 0.000 3.599 0.028 H2_ #24 O1_ #19 2.860 0.037 0.225 -0.188 0.000 3.325 0.035 H2_ #24 H1_ #23 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H21 #25 C9 #9 3.357 -0.032 0.035 -0.066 20.977 3.384 0.032 H21 #25 C1_ #11 2.759 0.067 0.269 -0.202 23.019 3.276 0.033 H21 #25 C3_ #14 2.423 0.615 1.080 -0.465 11.278 3.276 0.033 H21 #25 O3_ #15 2.094 0.031 0.141 -0.110 -42.122 2.469 0.019 H21 #25 H1_ #23 2.568 -0.013 0.060 -0.073 0.000 2.792 0.021 H21 #25 H2_ #24 2.824 -0.021 0.018 -0.039 0.000 2.792 0.021 H3_ #26 C1_ #11 3.350 -0.020 0.069 -0.090 0.000 3.599 0.028 H3_ #26 O2_ #13 2.875 0.030 0.212 -0.182 0.000 3.325 0.035 H3_ #26 C5_ #17 2.710 0.414 0.767 -0.352 0.000 3.599 0.028 H3_ #26 O1_ #19 3.341 -0.035 0.033 -0.068 0.000 3.325 0.035 H3_ #26 H2_ #24 2.455 0.068 0.217 -0.149 0.000 2.970 0.022 H3_ #26 H21 #25 2.937 -0.019 0.011 -0.030 0.000 2.792 0.021 H31 #27 C2_ #12 3.235 -0.033 0.039 -0.072 8.492 3.276 0.033 H31 #27 C4_ #16 2.659 0.151 0.408 -0.256 10.297 3.276 0.033 H31 #27 H3_ #26 2.286 0.081 0.236 -0.155 0.000 2.792 0.021 H4_ #28 C1_ #11 3.122 0.020 0.162 -0.142 0.000 3.599 0.028 H4_ #28 C2_ #12 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028 H4_ #28 O3_ #15 2.559 0.386 0.772 -0.386 0.000 3.325 0.035 H4_ #28 O5_ #18 2.627 0.257 0.583 -0.325 0.000 3.325 0.035 H4_ #28 H3_ #26 2.783 -0.017 0.049 -0.066 0.000 2.970 0.022 H4_ #28 H31 #27 2.417 0.017 0.125 -0.108 0.000 2.792 0.021 H51_ #29 N1 #1 3.613 -0.029 0.025 -0.054 0.000 3.563 0.030 H51_ #29 C2 #2 3.368 0.001 0.108 -0.107 0.000 3.793 0.025 H51_ #29 C1_ #11 3.215 -0.003 0.114 -0.117 0.000 3.599 0.028 H51_ #29 C2_ #12 2.942 0.112 0.320 -0.208 0.000 3.599 0.028 H51_ #29 C3_ #14 2.837 0.213 0.475 -0.263 0.000 3.599 0.028 H51_ #29 O1_ #19 2.647 0.227 0.537 -0.310 0.000 3.325 0.035 H51_ #29 H2 #20 2.692 -0.008 0.074 -0.082 0.000 2.970 0.022 H51_ #29 H2_ #24 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H51_ #29 H3_ #26 2.961 -0.022 0.022 -0.044 0.000 2.970 0.022 H51_ #29 H4_ #28 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022 H52_ #30 C2_ #12 3.716 -0.027 0.019 -0.046 0.000 3.599 0.028 H52_ #30 C3_ #14 2.819 0.236 0.509 -0.274 0.000 3.599 0.028 H52_ #30 O1_ #19 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035 H52_ #30 H3_ #26 2.568 0.018 0.129 -0.111 0.000 2.970 0.022 H52_ #30 H4_ #28 2.558 0.021 0.136 -0.114 0.000 2.970 0.022 H5_ #31 C4_ #16 2.432 0.588 1.043 -0.455 11.239 3.276 0.033 H5_ #31 O1_ #19 2.309 -0.015 0.044 -0.058 -31.535 2.469 0.019 H5_ #31 H2 #20 2.830 -0.021 0.018 -0.039 6.919 2.792 0.021 H5_ #31 H4_ #28 2.657 -0.019 0.039 -0.058 0.000 2.792 0.021 H5_ #31 H51_ #29 2.375 0.032 0.153 -0.121 0.000 2.792 0.021 H5_ #31 H52_ #30 2.831 -0.021 0.018 -0.039 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-FORMYL-L-METHIONYL-L-VALINE PEPSEQ A=2 MET*-VAL 981051406 New Structure Name/Conformational Index: BUYXEY10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN C1 #2 C=ON N1 #3 NC=O C2 #4 CR C3 #5 C=ON O2 #6 O=CN C4 #7 CR C5 #8 CR S1 #9 S C6 #10 CR N2 #11 NC=O C7 #12 CR C8 #13 CR C9 #14 CR C10 #15 CR C11 #16 COO O3 #17 OC=O O4 #18 O=CO H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HOCO H5 #23 HC H6 #24 HC H7 #25 HNCO H8 #26 HC H9 #27 HC H10 #28 HNCO H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC H19 #37 HC H20 #38 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 C1 #2 3 N1 #3 10 C2 #4 1 C3 #5 3 O2 #6 7 C4 #7 1 C5 #8 1 S1 #9 15 C6 #10 1 N2 #11 10 C7 #12 1 C8 #13 1 C9 #14 1 C10 #15 1 C11 #16 3 O3 #17 6 O4 #18 7 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 24 H5 #23 5 H6 #24 5 H7 #25 28 H8 #26 5 H9 #27 5 H10 #28 28 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5 H19 #37 5 H20 #38 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 O2 #6 0.000 C4 #7 0.000 C5 #8 0.000 S1 #9 0.000 C6 #10 0.000 N2 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 O3 #17 0.000 O4 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 C1 #2 0.570 N1 #3 -0.730 C2 #4 0.361 C3 #5 0.569 O2 #6 -0.570 C4 #7 0.000 C5 #8 0.230 S1 #9 -0.460 C6 #10 0.230 N2 #11 -0.730 C7 #12 0.361 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.659 O3 #17 -0.650 O4 #18 -0.570 H1 #19 0.000 H2 #20 0.000 H3 #21 0.060 H4 #22 0.500 H5 #23 0.000 H6 #24 0.000 H7 #25 0.370 H8 #26 0.000 H9 #27 0.000 H10 #28 0.370 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -2.24765 Bond Stretching 2.92901 Angle Bending 5.12320 Out-of-Plane Bending -0.95509 Stretch-Bend 0.52013 Bond Torsion Rotatable Bonds 5.56819 Ring Bonds 0.00000 Total Torsion 5.56819 Nonbonded vdW Repulsion 53.02102 vdW Attraction -34.68489 Net vdW 18.33614 Electrostatic -33.76923 RMS gradient = 2.55E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 7 3 0 1.222 1.222 0.000 0.000 12.950 C1 #2 N1 #3 3 10 0 1.366 1.369 -0.003 0.004 5.829 C1 #2 H3 #21 3 5 0 1.103 1.101 0.002 0.001 4.650 N1 #3 C2 #4 10 1 0 1.457 1.436 0.021 0.144 4.664 N1 #3 H7 #25 10 28 0 1.017 1.015 0.002 0.002 6.663 C2 #4 C3 #5 1 3 0 1.542 1.492 0.050 0.680 4.190 C2 #4 C4 #7 1 1 0 1.535 1.508 0.027 0.213 4.258 C2 #4 H8 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #5 O2 #6 3 7 0 1.230 1.222 0.008 0.063 12.950 C3 #5 N2 #11 3 10 0 1.379 1.369 0.010 0.043 5.829 C4 #7 C5 #8 1 1 0 1.527 1.508 0.019 0.109 4.258 C4 #7 H1 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #7 H11 #29 1 5 0 1.098 1.093 0.005 0.010 4.766 C5 #8 S1 #9 1 15 0 1.827 1.805 0.022 0.093 2.893 C5 #8 H12 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #8 H15 #33 1 5 0 1.095 1.093 0.002 0.001 4.766 S1 #9 C6 #10 15 1 0 1.810 1.805 0.005 0.005 2.893 C6 #10 H13 #31 1 5 0 1.092 1.093 -0.001 0.000 4.766 C6 #10 H17 #35 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #10 H18 #36 1 5 0 1.093 1.093 0.000 0.000 4.766 N2 #11 C7 #12 10 1 0 1.469 1.436 0.033 0.341 4.664 N2 #11 H10 #28 10 28 0 1.014 1.015 -0.001 0.000 6.663 C7 #12 C8 #13 1 1 0 1.543 1.508 0.035 0.353 4.258 C7 #12 C11 #16 1 3 0 1.531 1.492 0.039 0.433 4.190 C7 #12 H9 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #13 C9 #14 1 1 0 1.534 1.508 0.026 0.196 4.258 C8 #13 C10 #15 1 1 0 1.532 1.508 0.024 0.174 4.258 C8 #13 H2 #20 1 5 0 1.098 1.093 0.005 0.009 4.766 C9 #14 H5 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #14 H6 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #14 H16 #34 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #15 H14 #32 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #15 H19 #37 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #15 H20 #38 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #16 O3 #17 3 6 0 1.347 1.355 -0.008 0.031 5.801 C11 #16 O4 #18 3 7 0 1.224 1.222 0.002 0.002 12.950 O3 #17 H4 #22 6 24 0 0.980 0.981 -0.001 0.000 7.403 TOTAL BOND STRAIN ENERGY = 2.9290 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 125.039 127.152 -2.113 0.090 0.907 O1 C1 #2 H3 7 3 5 0 122.788 123.439 -0.651 0.006 0.670 N1 C1 #2 H3 10 3 5 0 112.171 111.761 0.410 0.003 0.874 C1 N1 #3 C2 3 10 1 0 122.460 119.600 2.860 0.144 0.821 C1 N1 #3 H7 3 10 28 0 119.345 120.277 -0.932 0.011 0.575 C2 N1 #3 H7 1 10 28 0 116.934 120.066 -3.132 0.121 0.552 N1 C2 #4 C3 10 1 3 0 107.166 102.655 4.511 0.274 0.634 N1 C2 #4 C4 10 1 1 0 112.163 109.960 2.203 0.110 1.050 N1 C2 #4 H8 10 1 5 0 109.178 107.646 1.532 0.038 0.740 C3 C2 #4 C4 3 1 1 0 109.619 107.517 2.102 0.074 0.777 C3 C2 #4 H8 3 1 5 0 108.097 108.385 -0.288 0.001 0.650 C4 C2 #4 H8 1 1 5 0 110.481 110.549 -0.068 0.000 0.636 C2 C3 #5 O2 1 3 7 0 122.203 124.410 -2.207 0.102 0.938 C2 C3 #5 N2 1 3 10 0 114.727 112.735 1.992 0.084 0.984 O2 C3 #5 N2 7 3 10 0 123.054 127.152 -4.098 0.343 0.907 C2 C4 #7 C5 1 1 1 0 112.404 109.608 2.796 0.143 0.851 C2 C4 #7 H1 1 1 5 0 108.904 110.549 -1.645 0.038 0.636 C2 C4 #7 H11 1 1 5 0 109.381 110.549 -1.168 0.019 0.636 C5 C4 #7 H1 1 1 5 0 109.726 110.549 -0.823 0.009 0.636 C5 C4 #7 H11 1 1 5 0 109.808 110.549 -0.741 0.008 0.636 H1 C4 #7 H11 5 1 5 0 106.436 108.836 -2.400 0.066 0.516 C4 C5 #8 S1 1 1 15 0 111.589 107.397 4.192 0.278 0.743 C4 C5 #8 H12 1 1 5 0 110.224 110.549 -0.325 0.001 0.636 C4 C5 #8 H15 1 1 5 0 111.455 110.549 0.906 0.011 0.636 S1 C5 #8 H12 15 1 5 0 106.506 109.609 -3.103 0.124 0.576 S1 C5 #8 H15 15 1 5 0 109.285 109.609 -0.324 0.001 0.576 H12 C5 #8 H15 5 1 5 0 107.583 108.836 -1.253 0.018 0.516 C5 S1 #9 C6 1 15 1 0 99.717 97.335 2.382 0.202 1.654 S1 C6 #10 H13 15 1 5 0 110.895 109.609 1.286 0.021 0.576 S1 C6 #10 H17 15 1 5 0 108.967 109.609 -0.642 0.005 0.576 S1 C6 #10 H18 15 1 5 0 110.518 109.609 0.909 0.010 0.576 H13 C6 #10 H17 5 1 5 0 108.185 108.836 -0.651 0.005 0.516 H13 C6 #10 H18 5 1 5 0 109.827 108.836 0.991 0.011 0.516 H17 C6 #10 H18 5 1 5 0 108.377 108.836 -0.459 0.002 0.516 C3 N2 #11 C7 3 10 1 0 120.819 119.600 1.219 0.027 0.821 C3 N2 #11 H10 3 10 28 0 117.280 120.277 -2.997 0.116 0.575 C7 N2 #11 H10 1 10 28 0 115.619 120.066 -4.447 0.247 0.552 N2 C7 #12 C8 10 1 1 0 110.897 109.960 0.937 0.020 1.050 N2 C7 #12 C11 10 1 3 0 105.394 102.655 2.739 0.102 0.634 N2 C7 #12 H9 10 1 5 0 109.032 107.646 1.386 0.031 0.740 C8 C7 #12 C11 1 1 3 0 111.266 107.517 3.749 0.233 0.777 C8 C7 #12 H9 1 1 5 0 111.152 110.549 0.603 0.005 0.636 C11 C7 #12 H9 3 1 5 0 108.910 108.385 0.525 0.004 0.650 C7 C8 #13 C9 1 1 1 0 111.085 109.608 1.477 0.040 0.851 C7 C8 #13 C10 1 1 1 0 111.926 109.608 2.318 0.099 0.851 C7 C8 #13 H2 1 1 5 0 109.237 110.549 -1.312 0.024 0.636 C9 C8 #13 C10 1 1 1 0 108.880 109.608 -0.728 0.010 0.851 C9 C8 #13 H2 1 1 5 0 107.807 110.549 -2.742 0.107 0.636 C10 C8 #13 H2 1 1 5 0 107.767 110.549 -2.782 0.110 0.636 C8 C9 #14 H5 1 1 5 0 110.795 110.549 0.246 0.001 0.636 C8 C9 #14 H6 1 1 5 0 111.419 110.549 0.870 0.010 0.636 C8 C9 #14 H16 1 1 5 0 111.163 110.549 0.614 0.005 0.636 H5 C9 #14 H6 5 1 5 0 107.207 108.836 -1.629 0.030 0.516 H5 C9 #14 H16 5 1 5 0 107.970 108.836 -0.866 0.009 0.516 H6 C9 #14 H16 5 1 5 0 108.120 108.836 -0.716 0.006 0.516 C8 C10 #15 H14 1 1 5 0 111.380 110.549 0.831 0.010 0.636 C8 C10 #15 H19 1 1 5 0 110.806 110.549 0.257 0.001 0.636 C8 C10 #15 H20 1 1 5 0 111.239 110.549 0.690 0.007 0.636 H14 C10 #15 H19 5 1 5 0 107.019 108.836 -1.817 0.038 0.516 H14 C10 #15 H20 5 1 5 0 108.273 108.836 -0.563 0.004 0.516 H19 C10 #15 H20 5 1 5 0 107.952 108.836 -0.884 0.009 0.516 C7 C11 #16 O3 1 3 6 0 113.599 109.716 3.883 0.335 1.043 C7 C11 #16 O4 1 3 7 0 125.715 124.410 1.305 0.035 0.938 O3 C11 #16 O4 6 3 7 0 120.679 124.425 -3.746 0.365 1.155 C11 O3 #17 H4 3 6 24 0 104.686 111.948 -7.262 0.708 0.583 TOTAL ANGLE STRAIN ENERGY = 5.1232 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 125.039 -2.113 0.000 -0.001 0.771 N1 C1 #2 O1 10 3 7 0 125.039 -2.113 -0.003 0.005 0.353 O1 C1 #2 H3 7 3 5 0 122.788 -0.651 0.000 0.000 0.805 H3 C1 #2 O1 5 3 7 0 122.788 -0.651 0.002 0.000 0.032 N1 C1 #2 H3 10 3 5 0 112.171 0.410 -0.003 -0.002 0.619 H3 C1 #2 N1 5 3 10 0 112.171 0.410 0.002 0.000 0.169 C1 N1 #3 C2 3 10 1 0 122.460 2.860 -0.003 -0.007 0.340 C2 N1 #3 C1 1 10 3 0 122.460 2.860 0.021 -0.003 -0.021 C1 N1 #3 H7 3 10 28 0 119.345 -0.932 -0.003 0.001 0.137 H7 N1 #3 C1 28 10 3 0 119.345 -0.932 0.002 0.000 0.066 C2 N1 #3 H7 1 10 28 0 116.934 -3.132 0.021 -0.026 0.155 H7 N1 #3 C2 28 10 1 0 116.934 -3.132 0.002 0.001 -0.051 N1 C2 #4 C3 10 1 3 0 107.166 4.511 0.021 0.047 0.195 C3 C2 #4 N1 3 1 10 0 107.166 4.511 0.050 0.021 0.038 N1 C2 #4 C4 10 1 1 0 112.163 2.203 0.021 0.040 0.338 C4 C2 #4 N1 1 1 10 0 112.163 2.203 0.027 0.028 0.187 N1 C2 #4 H8 10 1 5 0 109.178 1.532 0.021 0.021 0.261 H8 C2 #4 N1 5 1 10 0 109.178 1.532 0.004 0.001 0.043 C3 C2 #4 C4 3 1 1 0 109.619 2.102 0.050 0.024 0.092 C4 C2 #4 C3 1 1 3 0 109.619 2.102 0.027 0.030 0.211 C3 C2 #4 H8 3 1 5 0 108.097 -0.288 0.050 -0.006 0.157 H8 C2 #4 C3 5 1 3 0 108.097 -0.288 0.004 0.000 0.115 C4 C2 #4 H8 1 1 5 0 110.481 -0.068 0.027 -0.001 0.227 H8 C2 #4 C4 5 1 1 0 110.481 -0.068 0.004 0.000 0.070 C2 C3 #5 O2 1 3 7 0 122.203 -2.207 0.050 -0.043 0.154 O2 C3 #5 C2 7 3 1 0 122.203 -2.207 0.008 -0.039 0.856 C2 C3 #5 N2 1 3 10 0 114.727 1.992 0.050 0.056 0.223 N2 C3 #5 C2 10 3 1 0 114.727 1.992 0.010 0.037 0.732 O2 C3 #5 N2 7 3 10 0 123.054 -4.098 0.008 -0.066 0.771 N2 C3 #5 O2 10 3 7 0 123.054 -4.098 0.010 -0.037 0.353 C2 C4 #7 C5 1 1 1 0 112.404 2.796 0.027 0.039 0.206 C5 C4 #7 C2 1 1 1 0 112.404 2.796 0.019 0.028 0.206 C2 C4 #7 H1 1 1 5 0 108.904 -1.645 0.027 -0.025 0.227 H1 C4 #7 C2 5 1 1 0 108.904 -1.645 0.003 -0.001 0.070 C2 C4 #7 H11 1 1 5 0 109.381 -1.168 0.027 -0.018 0.227 H11 C4 #7 C2 5 1 1 0 109.381 -1.168 0.005 -0.001 0.070 C5 C4 #7 H1 1 1 5 0 109.726 -0.823 0.019 -0.009 0.227 H1 C4 #7 C5 5 1 1 0 109.726 -0.823 0.003 0.000 0.070 C5 C4 #7 H11 1 1 5 0 109.808 -0.741 0.019 -0.008 0.227 H11 C4 #7 C5 5 1 1 0 109.808 -0.741 0.005 -0.001 0.070 H1 C4 #7 H11 5 1 5 0 106.436 -2.400 0.003 -0.002 0.115 H11 C4 #7 H1 5 1 5 0 106.436 -2.400 0.005 -0.004 0.115 C4 C5 #8 S1 1 1 15 0 111.589 4.192 0.019 0.028 0.139 S1 C5 #8 C4 15 1 1 0 111.589 4.192 0.022 0.049 0.217 C4 C5 #8 H12 1 1 5 0 110.224 -0.325 0.019 -0.004 0.227 H12 C5 #8 C4 5 1 1 0 110.224 -0.325 0.001 0.000 0.070 C4 C5 #8 H15 1 1 5 0 111.455 0.906 0.019 0.010 0.227 H15 C5 #8 C4 5 1 1 0 111.455 0.906 0.002 0.000 0.070 S1 C5 #8 H12 15 1 5 0 106.506 -3.103 0.022 -0.043 0.255 H12 C5 #8 S1 5 1 15 0 106.506 -3.103 0.001 0.000 0.018 S1 C5 #8 H15 15 1 5 0 109.285 -0.324 0.022 -0.004 0.255 H15 C5 #8 S1 5 1 15 0 109.285 -0.324 0.002 0.000 0.018 H12 C5 #8 H15 5 1 5 0 107.583 -1.253 0.001 0.000 0.115 H15 C5 #8 H12 5 1 5 0 107.583 -1.253 0.002 -0.001 0.115 C5 S1 #9 C6 1 15 1 0 99.717 2.382 0.022 0.016 0.125 C6 S1 #9 C5 1 15 1 0 99.717 2.382 0.005 0.004 0.125 S1 C6 #10 H13 15 1 5 0 110.895 1.286 0.005 0.004 0.255 H13 C6 #10 S1 5 1 15 0 110.895 1.286 -0.001 0.000 0.018 S1 C6 #10 H17 15 1 5 0 108.967 -0.642 0.005 -0.002 0.255 H17 C6 #10 S1 5 1 15 0 108.967 -0.642 0.000 0.000 0.018 S1 C6 #10 H18 15 1 5 0 110.518 0.909 0.005 0.003 0.255 H18 C6 #10 S1 5 1 15 0 110.518 0.909 0.000 0.000 0.018 H13 C6 #10 H17 5 1 5 0 108.185 -0.651 -0.001 0.000 0.115 H17 C6 #10 H13 5 1 5 0 108.185 -0.651 0.000 0.000 0.115 H13 C6 #10 H18 5 1 5 0 109.827 0.991 -0.001 0.000 0.115 H18 C6 #10 H13 5 1 5 0 109.827 0.991 0.000 0.000 0.115 H17 C6 #10 H18 5 1 5 0 108.377 -0.459 0.000 0.000 0.115 H18 C6 #10 H17 5 1 5 0 108.377 -0.459 0.000 0.000 0.115 C3 N2 #11 C7 3 10 1 0 120.819 1.219 0.010 0.011 0.340 C7 N2 #11 C3 1 10 3 0 120.819 1.219 0.033 -0.002 -0.021 C3 N2 #11 H10 3 10 28 0 117.280 -2.997 0.010 -0.011 0.137 H10 N2 #11 C3 28 10 3 0 117.280 -2.997 -0.001 0.001 0.066 C7 N2 #11 H10 1 10 28 0 115.619 -4.447 0.033 -0.057 0.155 H10 N2 #11 C7 28 10 1 0 115.619 -4.447 -0.001 -0.001 -0.051 N2 C7 #12 C8 10 1 1 0 110.897 0.937 0.033 0.026 0.338 C8 C7 #12 N2 1 1 10 0 110.897 0.937 0.035 0.015 0.187 N2 C7 #12 C11 10 1 3 0 105.394 2.739 0.033 0.044 0.195 C11 C7 #12 N2 3 1 10 0 105.394 2.739 0.039 0.010 0.038 N2 C7 #12 H9 10 1 5 0 109.032 1.386 0.033 0.030 0.261 H9 C7 #12 N2 5 1 10 0 109.032 1.386 0.003 0.000 0.043 C8 C7 #12 C11 1 1 3 0 111.266 3.749 0.035 0.070 0.211 C11 C7 #12 C8 3 1 1 0 111.266 3.749 0.039 0.034 0.092 C8 C7 #12 H9 1 1 5 0 111.152 0.603 0.035 0.012 0.227 H9 C7 #12 C8 5 1 1 0 111.152 0.603 0.003 0.000 0.070 C11 C7 #12 H9 3 1 5 0 108.910 0.525 0.039 0.008 0.157 H9 C7 #12 C11 5 1 3 0 108.910 0.525 0.003 0.000 0.115 C7 C8 #13 C9 1 1 1 0 111.085 1.477 0.035 0.027 0.206 C9 C8 #13 C7 1 1 1 0 111.085 1.477 0.026 0.020 0.206 C7 C8 #13 C10 1 1 1 0 111.926 2.318 0.035 0.042 0.206 C10 C8 #13 C7 1 1 1 0 111.926 2.318 0.024 0.029 0.206 C7 C8 #13 H2 1 1 5 0 109.237 -1.312 0.035 -0.026 0.227 H2 C8 #13 C7 5 1 1 0 109.237 -1.312 0.005 -0.001 0.070 C9 C8 #13 C10 1 1 1 0 108.880 -0.728 0.026 -0.010 0.206 C10 C8 #13 C9 1 1 1 0 108.880 -0.728 0.024 -0.009 0.206 C9 C8 #13 H2 1 1 5 0 107.807 -2.742 0.026 -0.041 0.227 H2 C8 #13 C9 5 1 1 0 107.807 -2.742 0.005 -0.003 0.070 C10 C8 #13 H2 1 1 5 0 107.767 -2.782 0.024 -0.039 0.227 H2 C8 #13 C10 5 1 1 0 107.767 -2.782 0.005 -0.003 0.070 C8 C9 #14 H5 1 1 5 0 110.795 0.246 0.026 0.004 0.227 H5 C9 #14 C8 5 1 1 0 110.795 0.246 0.002 0.000 0.070 C8 C9 #14 H6 1 1 5 0 111.419 0.870 0.026 0.013 0.227 H6 C9 #14 C8 5 1 1 0 111.419 0.870 0.002 0.000 0.070 C8 C9 #14 H16 1 1 5 0 111.163 0.614 0.026 0.009 0.227 H16 C9 #14 C8 5 1 1 0 111.163 0.614 0.002 0.000 0.070 H5 C9 #14 H6 5 1 5 0 107.207 -1.629 0.002 -0.001 0.115 H6 C9 #14 H5 5 1 5 0 107.207 -1.629 0.002 -0.001 0.115 H5 C9 #14 H16 5 1 5 0 107.970 -0.866 0.002 -0.001 0.115 H16 C9 #14 H5 5 1 5 0 107.970 -0.866 0.002 -0.001 0.115 H6 C9 #14 H16 5 1 5 0 108.120 -0.716 0.002 0.000 0.115 H16 C9 #14 H6 5 1 5 0 108.120 -0.716 0.002 -0.001 0.115 C8 C10 #15 H14 1 1 5 0 111.380 0.831 0.024 0.012 0.227 H14 C10 #15 C8 5 1 1 0 111.380 0.831 0.001 0.000 0.070 C8 C10 #15 H19 1 1 5 0 110.806 0.257 0.024 0.004 0.227 H19 C10 #15 C8 5 1 1 0 110.806 0.257 0.003 0.000 0.070 C8 C10 #15 H20 1 1 5 0 111.239 0.690 0.024 0.010 0.227 H20 C10 #15 C8 5 1 1 0 111.239 0.690 0.002 0.000 0.070 H14 C10 #15 H19 5 1 5 0 107.019 -1.817 0.001 -0.001 0.115 H19 C10 #15 H14 5 1 5 0 107.019 -1.817 0.003 -0.001 0.115 H14 C10 #15 H20 5 1 5 0 108.273 -0.563 0.001 0.000 0.115 H20 C10 #15 H14 5 1 5 0 108.273 -0.563 0.002 0.000 0.115 H19 C10 #15 H20 5 1 5 0 107.952 -0.884 0.003 -0.001 0.115 H20 C10 #15 H19 5 1 5 0 107.952 -0.884 0.002 -0.001 0.115 C7 C11 #16 O3 1 3 6 0 113.599 3.883 0.039 0.130 0.338 O3 C11 #16 C7 6 3 1 0 113.599 3.883 -0.008 -0.061 0.732 C7 C11 #16 O4 1 3 7 0 125.715 1.305 0.039 0.020 0.154 O4 C11 #16 C7 7 3 1 0 125.715 1.305 0.002 0.005 0.856 O3 C11 #16 O4 6 3 7 0 120.679 -3.746 -0.008 0.040 0.494 O4 C11 #16 O3 7 3 6 0 120.679 -3.746 0.002 -0.009 0.578 C11 O3 #17 H4 3 6 24 0 104.686 -7.262 -0.008 0.033 0.215 H4 O3 #17 C11 24 6 3 0 104.686 -7.262 -0.001 0.001 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5201 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 N1 H3 #21 7 3 10 5 -0.484 0.001 0.102 O1 C1 H3 N1 #3 7 3 5 10 0.471 0.000 0.102 N1 C1 H3 O1 #1 10 3 5 7 -0.428 0.000 0.102 C1 N1 C2 H7 #25 3 10 1 28 11.509 -0.058 -0.020 C1 N1 H7 C2 #4 3 10 28 1 -11.135 -0.054 -0.020 C2 N1 H7 C1 #2 1 10 28 3 10.884 -0.052 -0.020 C2 C3 O2 N2 #11 1 3 7 10 1.262 0.005 0.129 C2 C3 N2 O2 #6 1 3 10 7 -1.176 0.004 0.129 O2 C3 N2 C2 #4 7 3 10 1 1.274 0.005 0.129 C3 N2 C7 H10 #28 3 10 1 28 25.573 -0.287 -0.020 C3 N2 H10 C7 #12 3 10 28 1 -24.651 -0.266 -0.020 C7 N2 H10 C3 #5 1 10 28 3 24.275 -0.258 -0.020 C7 C11 O3 O4 #18 1 3 6 7 -0.779 0.002 0.141 C7 C11 O4 O3 #17 1 3 7 6 0.879 0.002 0.141 O3 C11 O4 C7 #12 6 3 7 1 -0.830 0.002 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9551 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 N1 #3 C2 7 3 10 1 0 -5.344 -0.408 -0.319 6.294 -0.147 O1 C1 #2 N1 #3 H7 7 3 10 28 0 -172.112 0.081 1.435 4.975 -0.454 C1 N1 #3 C2 #4 C3 3 10 1 3 0 -139.739 0.440 3.100 -2.529 1.494 C1 N1 #3 C2 #4 C4 3 10 1 1 0 99.910 0.957 -1.027 0.694 0.948 C1 N1 #3 C2 #4 H8 3 10 1 5 0 -22.889 -1.796 -2.099 1.363 0.021 N1 C2 #4 C3 #5 O2 10 1 3 7 0 -20.908 2.244 0.338 2.772 2.145 N1 C2 #4 C3 #5 N2 10 1 3 10 0 160.482 0.445 0.548 0.000 1.795 N1 C2 #4 C4 #7 C5 10 1 1 1 0 -68.169 0.014 0.000 0.000 0.300 N1 C2 #4 C4 #7 H1 10 1 1 5 0 170.023 0.028 0.000 0.000 0.427 N1 C2 #4 C4 #7 H11 10 1 1 5 0 54.078 0.010 0.000 0.000 0.427 C2 N1 #3 C1 #2 H3 1 10 3 5 0 175.179 0.072 -0.183 6.314 1.753 C2 C3 #5 N2 #11 C7 1 3 10 1 0 168.767 0.283 0.647 6.159 0.507 C2 C3 #5 N2 #11 H10 1 3 10 28 0 17.823 1.327 -0.294 5.805 1.342 C2 C4 #7 C5 #8 S1 1 1 1 15 0 -178.187 0.001 -0.714 0.698 0.000 C2 C4 #7 C5 #8 H12 1 1 1 5 0 63.687 -0.043 0.639 -0.630 0.264 C2 C4 #7 C5 #8 H15 1 1 1 5 0 -55.698 0.073 0.639 -0.630 0.264 C3 C2 #4 N1 #3 H7 3 1 10 28 0 27.329 0.363 0.079 0.280 0.402 C3 C2 #4 C4 #7 C5 3 1 1 1 0 172.914 0.003 0.066 -0.156 0.143 C3 C2 #4 C4 #7 H1 3 1 1 5 0 51.106 -0.173 -0.256 0.058 0.000 C3 C2 #4 C4 #7 H11 3 1 1 5 0 -64.839 -0.135 -0.256 0.058 0.000 C3 N2 #11 C7 #12 C8 3 10 1 1 0 149.611 0.591 -1.027 0.694 0.948 C3 N2 #11 C7 #12 C11 3 10 1 3 0 -89.871 -0.234 3.100 -2.529 1.494 C3 N2 #11 C7 #12 H9 3 10 1 5 0 26.909 -1.694 -2.099 1.363 0.021 O2 C3 #5 C2 #4 C4 7 3 1 1 0 101.049 0.719 0.825 0.139 0.325 O2 C3 #5 C2 #4 H8 7 3 1 5 0 -138.467 -0.294 0.659 -1.407 0.308 O2 C3 #5 N2 #11 C7 7 3 10 1 0 -9.831 -0.271 -0.319 6.294 -0.147 O2 C3 #5 N2 #11 H10 7 3 10 28 0 -160.774 0.474 1.435 4.975 -0.454 C4 C2 #4 N1 #3 H7 1 1 10 28 0 -93.022 0.071 0.552 -0.380 0.326 C4 C2 #4 C3 #5 N2 1 1 3 10 0 -77.561 0.770 -0.927 1.112 1.388 C4 C5 #8 S1 #9 C6 1 1 15 1 0 76.215 -0.420 -1.047 0.170 0.398 C5 C4 #7 C2 #4 H8 1 1 1 5 0 53.890 0.103 0.639 -0.630 0.264 C5 S1 #9 C6 #10 H13 1 15 1 5 0 -66.650 0.617 1.143 -0.231 0.447 C5 S1 #9 C6 #10 H17 1 15 1 5 0 174.375 0.010 1.143 -0.231 0.447 C5 S1 #9 C6 #10 H18 1 15 1 5 0 55.391 0.746 1.143 -0.231 0.447 S1 C5 #8 C4 #7 H1 15 1 1 5 0 -56.848 0.434 1.142 -0.644 0.367 S1 C5 #8 C4 #7 H11 15 1 1 5 0 59.808 0.377 1.142 -0.644 0.367 C6 S1 #9 C5 #8 H12 1 15 1 5 0 -163.453 0.084 1.143 -0.231 0.447 C6 S1 #9 C5 #8 H15 1 15 1 5 0 -47.510 0.878 1.143 -0.231 0.447 N2 C3 #5 C2 #4 H8 10 3 1 5 0 42.922 -0.019 -0.412 0.693 0.087 N2 C7 #12 C8 #13 C9 10 1 1 1 0 -58.598 0.000 0.000 0.000 0.300 N2 C7 #12 C8 #13 C10 10 1 1 1 0 179.461 0.000 0.000 0.000 0.300 N2 C7 #12 C8 #13 H2 10 1 1 5 0 60.197 0.000 0.000 0.000 0.427 N2 C7 #12 C11 #16 O3 10 1 3 6 0 146.346 0.301 0.000 0.400 0.300 N2 C7 #12 C11 #16 O4 10 1 3 7 0 -34.613 2.018 0.338 2.772 2.145 C7 C8 #13 C9 #14 H5 1 1 1 5 0 -178.736 0.000 0.639 -0.630 0.264 C7 C8 #13 C9 #14 H6 1 1 1 5 0 61.996 -0.021 0.639 -0.630 0.264 C7 C8 #13 C9 #14 H16 1 1 1 5 0 -58.676 0.026 0.639 -0.630 0.264 C7 C8 #13 C10 #15 H14 1 1 1 5 0 -64.622 -0.054 0.639 -0.630 0.264 C7 C8 #13 C10 #15 H19 1 1 1 5 0 176.365 0.000 0.639 -0.630 0.264 C7 C8 #13 C10 #15 H20 1 1 1 5 0 56.270 0.064 0.639 -0.630 0.264 C7 C11 #16 O3 #17 H4 1 3 6 24 0 -178.164 0.004 -1.166 5.078 -0.545 C8 C7 #12 N2 #11 H10 1 1 10 28 0 -58.991 0.139 0.552 -0.380 0.326 C8 C7 #12 C11 #16 O3 1 1 3 6 0 -93.379 -0.268 -0.117 -0.333 0.202 C8 C7 #12 C11 #16 O4 1 1 3 7 0 85.662 0.708 0.825 0.139 0.325 C9 C8 #13 C7 #12 C11 1 1 1 3 0 -175.567 0.001 0.066 -0.156 0.143 C9 C8 #13 C7 #12 H9 1 1 1 5 0 62.867 -0.032 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H14 1 1 1 5 0 172.182 0.002 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H19 1 1 1 5 0 53.169 0.116 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H20 1 1 1 5 0 -66.926 -0.080 0.639 -0.630 0.264 C10 C8 #13 C7 #12 C11 1 1 1 3 0 62.493 -0.074 0.066 -0.156 0.143 C10 C8 #13 C7 #12 H9 1 1 1 5 0 -59.073 0.020 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H5 1 1 1 5 0 -55.039 0.084 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H6 1 1 1 5 0 -174.307 0.001 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H16 1 1 1 5 0 65.022 -0.059 0.639 -0.630 0.264 C11 C7 #12 N2 #11 H10 3 1 10 28 0 61.527 0.275 0.079 0.280 0.402 C11 C7 #12 C8 #13 H2 3 1 1 5 0 -56.772 -0.158 -0.256 0.058 0.000 O3 C11 #16 C7 #12 H9 6 3 1 5 0 29.484 0.018 0.000 -0.624 0.330 O4 C11 #16 C7 #12 H9 7 3 1 5 0 -151.476 -0.139 0.659 -1.407 0.308 O4 C11 #16 O3 #17 H4 7 3 6 24 0 2.742 1.617 1.662 6.152 -0.058 H1 C4 #7 C2 #4 H8 5 1 1 5 0 -67.917 -0.981 0.284 -1.386 0.314 H1 C4 #7 C5 #8 H12 5 1 1 5 0 -174.973 -0.005 0.284 -1.386 0.314 H1 C4 #7 C5 #8 H15 5 1 1 5 0 65.641 -0.943 0.284 -1.386 0.314 H2 C8 #13 C7 #12 H9 5 1 1 5 0 -178.338 -0.001 0.284 -1.386 0.314 H2 C8 #13 C9 #14 H5 5 1 1 5 0 61.612 -0.863 0.284 -1.386 0.314 H2 C8 #13 C9 #14 H6 5 1 1 5 0 -57.656 -0.770 0.284 -1.386 0.314 H2 C8 #13 C9 #14 H16 5 1 1 5 0 -178.327 -0.001 0.284 -1.386 0.314 H2 C8 #13 C10 #15 H14 5 1 1 5 0 55.505 -0.715 0.284 -1.386 0.314 H2 C8 #13 C10 #15 H19 5 1 1 5 0 -63.508 -0.902 0.284 -1.386 0.314 H2 C8 #13 C10 #15 H20 5 1 1 5 0 176.397 -0.002 0.284 -1.386 0.314 H3 C1 #2 N1 #3 H7 5 3 10 28 0 8.411 0.179 -0.388 5.972 0.459 H7 N1 #3 C2 #4 H8 28 10 1 5 0 144.179 0.120 -0.616 0.000 0.274 H8 C2 #4 C4 #7 H11 5 1 1 5 0 176.137 -0.003 0.284 -1.386 0.314 H9 C7 #12 N2 #11 H10 5 1 10 28 0 178.307 0.000 -0.616 0.000 0.274 H11 C4 #7 C5 #8 H12 5 1 1 5 0 -58.318 -0.786 0.284 -1.386 0.314 H11 C4 #7 C5 #8 H15 5 1 1 5 0 -177.703 -0.001 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 5.5682 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -9.865 18.336 53.021 -34.685 -33.769 5.568 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #1 2.861 0.813 1.577 -0.764 -17.610 3.747 0.067 C3 #5 O1 #1 4.176 -0.050 0.018 -0.068 -25.487 3.776 0.066 C3 #5 C1 #2 3.618 -0.028 0.226 -0.254 22.023 3.984 0.068 O2 #6 C1 #2 3.945 -0.061 0.037 -0.099 -27.007 3.776 0.066 O2 #6 N1 #3 2.687 1.721 2.861 -1.140 37.872 3.717 0.070 C4 #7 O1 #1 3.660 -0.065 0.090 -0.155 0.000 3.747 0.067 C4 #7 C1 #2 3.403 0.074 0.437 -0.364 0.000 3.961 0.068 C4 #7 O2 #6 3.333 -0.001 0.284 -0.285 0.000 3.747 0.067 C5 #8 O1 #1 3.333 0.000 0.285 -0.285 -12.869 3.747 0.067 C5 #8 C1 #2 3.442 0.045 0.383 -0.338 12.465 3.961 0.068 C5 #8 N1 #3 3.084 0.535 1.191 -0.656 -13.346 3.914 0.070 C5 #8 C3 #5 3.888 -0.067 0.086 -0.153 8.277 3.961 0.068 S1 #9 N1 #3 4.761 -0.085 0.022 -0.107 23.179 4.162 0.130 S1 #9 C2 #4 4.180 -0.128 0.128 -0.256 -9.781 4.180 0.128 C6 #10 C4 #7 3.354 0.099 0.484 -0.385 0.000 3.938 0.068 N2 #11 N1 #3 3.646 -0.057 0.163 -0.220 35.921 3.890 0.072 N2 #11 C4 #7 3.134 0.410 1.002 -0.592 0.000 3.914 0.070 N2 #11 C5 #8 4.460 -0.047 0.013 -0.059 -12.364 3.914 0.070 C7 #12 C2 #4 3.838 -0.066 0.094 -0.160 8.353 3.938 0.068 C7 #12 O2 #6 2.819 0.994 1.834 -0.840 -17.867 3.747 0.067 C7 #12 C4 #7 4.379 -0.051 0.017 -0.068 0.000 3.938 0.068 C8 #13 C3 #5 3.723 -0.055 0.148 -0.203 0.000 3.961 0.068 C8 #13 O2 #6 4.190 -0.048 0.015 -0.064 0.000 3.747 0.067 C9 #14 C3 #5 3.984 -0.068 0.063 -0.130 0.000 3.961 0.068 C9 #14 N2 #11 2.957 0.988 1.847 -0.859 0.000 3.914 0.070 C10 #15 N2 #11 3.843 -0.069 0.088 -0.157 0.000 3.914 0.070 C11 #16 C2 #4 4.388 -0.051 0.018 -0.069 17.804 3.961 0.068 C11 #16 C3 #5 3.200 0.375 0.937 -0.562 28.732 3.984 0.068 C11 #16 O2 #6 3.484 -0.042 0.181 -0.222 -35.299 3.776 0.066 C11 #16 C4 #7 4.412 -0.050 0.017 -0.067 0.000 3.961 0.068 C11 #16 C9 #14 3.897 -0.067 0.084 -0.151 0.000 3.961 0.068 C11 #16 C10 #15 3.052 0.727 1.461 -0.734 0.000 3.961 0.068 O3 #17 C3 #5 4.125 -0.055 0.023 -0.078 -29.417 3.799 0.067 O3 #17 O2 #6 4.037 -0.050 0.013 -0.063 30.104 3.526 0.076 O3 #17 N2 #11 3.534 -0.060 0.146 -0.207 32.975 3.742 0.071 O3 #17 C8 #13 3.274 0.047 0.388 -0.341 0.000 3.771 0.068 O3 #17 C10 #15 3.188 0.124 0.529 -0.405 0.000 3.771 0.068 O4 #18 C3 #5 3.557 -0.054 0.139 -0.194 -29.857 3.776 0.066 O4 #18 C4 #7 4.019 -0.057 0.027 -0.084 0.000 3.747 0.067 O4 #18 N2 #11 2.761 1.232 2.190 -0.958 36.871 3.717 0.070 O4 #18 C8 #13 3.273 0.033 0.354 -0.321 0.000 3.747 0.067 O4 #18 C10 #15 3.923 -0.062 0.037 -0.098 0.000 3.747 0.067 H1 #19 N1 #3 3.407 -0.027 0.052 -0.080 0.000 3.563 0.030 H1 #19 C3 #5 2.663 0.572 0.982 -0.409 0.000 3.633 0.027 H1 #19 O2 #6 3.620 -0.028 0.010 -0.038 0.000 3.280 0.036 H1 #19 S1 #9 2.938 0.720 1.304 -0.584 0.000 3.929 0.044 H1 #19 C6 #10 2.909 0.139 0.362 -0.224 0.000 3.599 0.028 H1 #19 N2 #11 2.783 0.261 0.556 -0.295 0.000 3.563 0.030 H1 #19 C11 #16 3.734 -0.027 0.019 -0.046 0.000 3.633 0.027 H1 #19 O4 #18 3.141 -0.033 0.063 -0.096 0.000 3.280 0.036 H2 #20 N2 #11 2.728 0.349 0.684 -0.335 0.000 3.563 0.030 H2 #20 C11 #16 2.747 0.385 0.721 -0.336 0.000 3.633 0.027 H2 #20 O4 #18 3.073 -0.028 0.082 -0.111 0.000 3.280 0.036 H3 #21 C2 #4 3.411 -0.024 0.055 -0.080 1.559 3.599 0.028 H4 #22 C7 #12 3.226 -0.033 0.040 -0.073 13.728 3.276 0.033 H4 #22 O4 #18 2.222 -0.008 0.062 -0.071 -31.237 2.443 0.019 H5 #23 C7 #12 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H5 #23 C10 #15 2.702 0.432 0.791 -0.359 0.000 3.599 0.028 H5 #23 H2 #20 2.495 0.047 0.180 -0.134 0.000 2.970 0.022 H6 #24 C3 #5 3.579 -0.027 0.033 -0.061 0.000 3.633 0.027 H6 #24 N2 #11 2.651 0.513 0.915 -0.403 0.000 3.563 0.030 H6 #24 C7 #12 2.816 0.240 0.516 -0.276 0.000 3.599 0.028 H6 #24 C10 #15 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H6 #24 H2 #20 2.478 0.055 0.195 -0.140 0.000 2.970 0.022 H7 #25 C3 #5 2.500 0.444 0.839 -0.395 20.563 3.299 0.033 H7 #25 O2 #6 2.277 -0.014 0.046 -0.060 -30.102 2.443 0.019 H7 #25 C4 #7 3.035 -0.023 0.086 -0.109 0.000 3.276 0.033 H7 #25 H3 #21 2.289 0.080 0.233 -0.154 2.364 2.792 0.021 H8 #26 O1 #1 2.521 0.403 0.801 -0.398 0.000 3.280 0.036 H8 #26 C1 #2 2.590 0.794 1.283 -0.489 0.000 3.633 0.027 H8 #26 O2 #6 3.200 -0.035 0.050 -0.085 0.000 3.280 0.036 H8 #26 C5 #8 2.756 0.330 0.646 -0.317 0.000 3.599 0.028 H8 #26 N2 #11 2.606 0.635 1.084 -0.449 0.000 3.563 0.030 H8 #26 H1 #19 2.550 0.024 0.141 -0.116 0.000 2.970 0.022 H8 #26 H7 #25 2.934 -0.019 0.011 -0.031 0.000 2.792 0.021 H9 #27 C3 #5 2.589 0.796 1.286 -0.490 0.000 3.633 0.027 H9 #27 O2 #6 2.438 0.632 1.126 -0.493 0.000 3.280 0.036 H9 #27 C9 #14 2.822 0.232 0.504 -0.272 0.000 3.599 0.028 H9 #27 C10 #15 2.807 0.252 0.534 -0.282 0.000 3.599 0.028 H9 #27 O3 #17 2.501 0.529 0.976 -0.446 0.000 3.325 0.035 H9 #27 O4 #18 3.261 -0.036 0.039 -0.075 0.000 3.280 0.036 H9 #27 H2 #20 3.087 -0.020 0.013 -0.033 0.000 2.970 0.022 H10 #28 C2 #4 2.562 0.284 0.609 -0.325 12.738 3.276 0.033 H10 #28 C4 #7 2.908 0.001 0.145 -0.144 0.000 3.276 0.033 H10 #28 C8 #13 2.756 0.069 0.272 -0.203 0.000 3.276 0.033 H10 #28 C9 #14 3.305 -0.033 0.029 -0.062 0.000 3.276 0.033 H10 #28 C11 #16 2.661 0.168 0.432 -0.264 22.397 3.299 0.033 H10 #28 H1 #19 2.311 0.065 0.209 -0.144 0.000 2.792 0.021 H10 #28 H2 #20 2.583 -0.014 0.056 -0.070 0.000 2.792 0.021 H10 #28 H6 #24 2.857 -0.021 0.016 -0.036 0.000 2.792 0.021 H10 #28 H8 #26 2.470 0.003 0.097 -0.094 0.000 2.792 0.021 H11 #29 C1 #2 3.765 -0.026 0.017 -0.043 0.000 3.633 0.027 H11 #29 N1 #3 2.693 0.418 0.782 -0.364 0.000 3.563 0.030 H11 #29 C3 #5 2.783 0.320 0.629 -0.309 0.000 3.633 0.027 H11 #29 O2 #6 3.230 -0.036 0.044 -0.080 0.000 3.280 0.036 H11 #29 S1 #9 2.967 0.635 1.184 -0.549 0.000 3.929 0.044 H11 #29 C6 #10 3.841 -0.025 0.012 -0.037 0.000 3.599 0.028 H11 #29 N2 #11 3.596 -0.030 0.026 -0.056 0.000 3.563 0.030 H11 #29 H7 #25 2.905 -0.020 0.013 -0.033 0.000 2.792 0.021 H11 #29 H8 #26 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H12 #30 O1 #1 2.887 0.010 0.176 -0.166 0.000 3.280 0.036 H12 #30 C1 #2 2.893 0.176 0.417 -0.241 0.000 3.633 0.027 H12 #30 N1 #3 2.807 0.228 0.508 -0.279 0.000 3.563 0.030 H12 #30 C2 #4 2.825 0.228 0.498 -0.270 0.000 3.599 0.028 H12 #30 C6 #10 3.720 -0.027 0.018 -0.045 0.000 3.599 0.028 H12 #30 H1 #19 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H12 #30 H8 #26 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022 H12 #30 H11 #29 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H13 #31 C4 #7 3.061 0.043 0.204 -0.161 0.000 3.599 0.028 H13 #31 C5 #8 3.019 0.063 0.239 -0.176 0.000 3.599 0.028 H13 #31 H1 #19 2.312 0.198 0.417 -0.219 0.000 2.970 0.022 H14 #32 C7 #12 2.850 0.197 0.452 -0.255 0.000 3.599 0.028 H14 #32 C9 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H14 #32 C11 #16 2.762 0.357 0.681 -0.324 0.000 3.633 0.027 H14 #32 O3 #17 2.685 0.177 0.460 -0.283 0.000 3.325 0.035 H14 #32 O4 #18 3.497 -0.032 0.016 -0.048 0.000 3.280 0.036 H14 #32 H2 #20 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H15 #33 O1 #1 3.074 -0.028 0.082 -0.111 0.000 3.280 0.036 H15 #33 C1 #2 3.548 -0.027 0.037 -0.064 0.000 3.633 0.027 H15 #33 N1 #3 3.446 -0.028 0.046 -0.074 0.000 3.563 0.030 H15 #33 C2 #4 2.781 0.288 0.587 -0.298 0.000 3.599 0.028 H15 #33 C6 #10 2.825 0.228 0.499 -0.270 0.000 3.599 0.028 H15 #33 H1 #19 2.552 0.023 0.139 -0.116 0.000 2.970 0.022 H15 #33 H8 #26 2.540 0.028 0.147 -0.119 0.000 2.970 0.022 H15 #33 H11 #29 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H15 #33 H13 #31 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022 H16 #34 N2 #11 3.308 -0.021 0.076 -0.097 0.000 3.563 0.030 H16 #34 C7 #12 2.786 0.282 0.577 -0.295 0.000 3.599 0.028 H16 #34 C10 #15 2.789 0.277 0.571 -0.293 0.000 3.599 0.028 H16 #34 H2 #20 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H16 #34 H9 #27 2.626 0.003 0.099 -0.096 0.000 2.970 0.022 H17 #35 C5 #8 3.760 -0.026 0.016 -0.042 0.000 3.599 0.028 H18 #36 C4 #7 3.661 -0.028 0.023 -0.050 0.000 3.599 0.028 H18 #36 C5 #8 2.907 0.140 0.365 -0.224 0.000 3.599 0.028 H18 #36 H15 #33 2.527 0.033 0.156 -0.123 0.000 2.970 0.022 H19 #37 C7 #12 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028 H19 #37 C9 #14 2.687 0.464 0.836 -0.372 0.000 3.599 0.028 H19 #37 H2 #20 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H19 #37 H5 #23 2.429 0.085 0.244 -0.159 0.000 2.970 0.022 H19 #37 H16 #34 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022 H20 #38 C7 #12 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H20 #38 C9 #14 2.806 0.254 0.536 -0.282 0.000 3.599 0.028 H20 #38 C11 #16 3.396 -0.021 0.064 -0.085 0.000 3.633 0.027 H20 #38 O3 #17 3.226 -0.034 0.052 -0.086 0.000 3.325 0.035 H20 #38 H2 #20 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H20 #38 H5 #23 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022 H20 #38 H9 #27 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H20 #38 H16 #34 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-BENZOYLIMINO-4-METHYL-1,2,4-OXATHIAZANE (NEUTRON STUDY, A 981051406 New Structure Name/Conformational Index: BYITOT02 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 2 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 -OS S2 #2 S C3 #3 C=N N4 #4 NC=N C5 #5 CR C6 #6 CR N7 #7 N=C C8 #8 C=ON O9 #9 O=CN C10 #10 CB C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CR H51 #17 HC H52 #18 HC H61 #19 HC H62 #20 HC H11 #21 HC H12 #22 HC H13 #23 HC H14 #24 HC H15 #25 HC H161 #26 HC H162 #27 HC H163 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 S2 #2 15 C3 #3 3 N4 #4 40 C5 #5 1 C6 #6 1 N7 #7 9 C8 #8 3 O9 #9 7 C10 #10 37 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 1 H51 #17 5 H52 #18 5 H61 #19 5 H62 #20 5 H11 #21 5 H12 #22 5 H13 #23 5 H14 #24 5 H15 #25 5 H161 #26 5 H162 #27 5 H163 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 S2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000 H11 #21 0.000 H12 #22 0.000 H13 #23 0.000 H14 #24 0.000 H15 #25 0.000 H161 #26 0.000 H162 #27 0.000 H163 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.287 S2 #2 -0.134 C3 #3 0.641 N4 #4 -0.788 C5 #5 0.369 C6 #6 0.280 N7 #7 -0.661 C8 #8 0.695 O9 #9 -0.570 C10 #10 0.086 C11 #11 -0.150 C12 #12 -0.150 C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 0.369 H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000 H11 #21 0.150 H12 #22 0.150 H13 #23 0.150 H14 #24 0.150 H15 #25 0.150 H161 #26 0.000 H162 #27 0.000 H163 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 27.10909 Bond Stretching 3.05623 Angle Bending 5.85505 Out-of-Plane Bending -0.15002 Stretch-Bend 0.62971 Bond Torsion Rotatable Bonds 3.82066 Ring Bonds -1.13835 Total Torsion 2.68231 Nonbonded vdW Repulsion 65.41425 vdW Attraction -32.68089 Net vdW 32.73336 Electrostatic -17.69755 RMS gradient = 2.80E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 S2 #2 6 15 0 1.667 1.661 0.006 0.012 4.757 O1 #1 C6 #6 6 1 0 1.423 1.418 0.005 0.008 5.047 S2 #2 C3 #3 15 3 0 1.791 1.748 0.043 0.429 3.536 C3 #3 N4 #4 3 40 0 1.398 1.370 0.028 0.332 6.110 C3 #3 N7 #7 3 9 0 1.302 1.290 0.012 0.106 10.077 N4 #4 C5 #5 40 1 0 1.471 1.446 0.025 0.205 4.922 N4 #4 C16 #16 40 1 0 1.462 1.446 0.016 0.086 4.922 C5 #5 C6 #6 1 1 0 1.522 1.508 0.014 0.058 4.258 C5 #5 H51 #17 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #5 H52 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #6 H61 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #6 H62 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 N7 #7 C8 #8 9 3 1 1.370 1.364 0.006 0.018 6.273 C8 #8 O9 #9 3 7 0 1.226 1.222 0.004 0.013 12.950 C8 #8 C10 #10 3 37 1 1.496 1.457 0.039 0.447 4.488 C10 #10 C11 #11 37 37 0 1.402 1.374 0.028 0.289 5.573 C10 #10 C15 #15 37 37 0 1.402 1.374 0.028 0.292 5.573 C11 #11 C12 #12 37 37 0 1.396 1.374 0.022 0.189 5.573 C11 #11 H11 #21 37 5 0 1.088 1.084 0.004 0.007 5.306 C12 #12 C13 #13 37 37 0 1.394 1.374 0.020 0.160 5.573 C12 #12 H12 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C13 #13 C14 #14 37 37 0 1.395 1.374 0.021 0.166 5.573 C13 #13 H13 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C14 #14 C15 #15 37 37 0 1.397 1.374 0.023 0.200 5.573 C14 #14 H14 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C15 #15 H15 #25 37 5 0 1.087 1.084 0.003 0.003 5.306 C16 #16 H161 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C16 #16 H162 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C16 #16 H163 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.0562 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 O1 #1 C6 15 6 1 0 112.621 111.230 1.391 0.062 1.480 O1 S2 #2 C3 6 15 3 0 97.315 94.075 3.240 0.406 1.804 S2 C3 #3 N4 15 3 40 0 117.127 117.388 -0.261 0.002 1.066 S2 C3 #3 N7 15 3 9 0 122.409 119.679 2.730 0.166 1.036 N4 C3 #3 N7 40 3 9 0 120.445 128.078 -7.633 1.135 0.844 C3 N4 #4 C5 3 40 1 0 121.338 118.319 3.019 0.197 1.007 C3 N4 #4 C16 3 40 1 0 118.233 118.319 -0.086 0.000 1.007 C5 N4 #4 C16 1 40 1 0 114.037 113.703 0.334 0.003 1.064 N4 C5 #5 C6 40 1 1 0 112.366 108.678 3.688 0.328 1.130 N4 C5 #5 H51 40 1 5 0 108.058 109.870 -1.812 0.052 0.719 N4 C5 #5 H52 40 1 5 0 110.214 109.870 0.344 0.002 0.719 C6 C5 #5 H51 1 1 5 0 109.464 110.549 -1.085 0.017 0.636 C6 C5 #5 H52 1 1 5 0 108.789 110.549 -1.760 0.044 0.636 H51 C5 #5 H52 5 1 5 0 107.847 108.836 -0.989 0.011 0.516 O1 C6 #6 C5 6 1 1 0 107.663 108.133 -0.470 0.005 0.992 O1 C6 #6 H61 6 1 5 0 107.926 108.577 -0.651 0.007 0.781 O1 C6 #6 H62 6 1 5 0 111.407 108.577 2.830 0.134 0.781 C5 C6 #6 H61 1 1 5 0 109.882 110.549 -0.667 0.006 0.636 C5 C6 #6 H62 1 1 5 0 112.303 110.549 1.754 0.042 0.636 H61 C6 #6 H62 5 1 5 0 107.579 108.836 -1.257 0.018 0.516 C3 N7 #7 C8 3 9 3 1 119.159 111.488 7.671 1.470 1.204 N7 C8 #8 O9 9 3 7 1 123.525 127.084 -3.559 0.326 1.147 N7 C8 #8 C10 9 3 37 2 116.561 114.740 1.821 0.076 1.060 O9 C8 #8 C10 7 3 37 1 119.867 119.968 -0.101 0.000 0.734 C8 C10 #10 C11 3 37 37 1 119.080 114.475 4.605 0.359 0.798 C8 C10 #10 C15 3 37 37 1 121.467 114.475 6.992 0.814 0.798 C11 C10 #10 C15 37 37 37 0 119.452 119.977 -0.525 0.004 0.669 C10 C11 #11 C12 37 37 37 0 120.246 119.977 0.269 0.001 0.669 C10 C11 #11 H11 37 37 5 0 120.215 120.571 -0.356 0.002 0.563 C12 C11 #11 H11 37 37 5 0 119.539 120.571 -1.032 0.013 0.563 C11 C12 #12 C13 37 37 37 0 119.997 119.977 0.020 0.000 0.669 C11 C12 #12 H12 37 37 5 0 119.896 120.571 -0.675 0.006 0.563 C13 C12 #12 H12 37 37 5 0 120.108 120.571 -0.463 0.003 0.563 C12 C13 #13 C14 37 37 37 0 120.106 119.977 0.129 0.000 0.669 C12 C13 #13 H13 37 37 5 0 119.912 120.571 -0.659 0.005 0.563 C14 C13 #13 H13 37 37 5 0 119.981 120.571 -0.590 0.004 0.563 C13 C14 #14 C15 37 37 37 0 120.071 119.977 0.094 0.000 0.669 C13 C14 #14 H14 37 37 5 0 119.957 120.571 -0.614 0.005 0.563 C15 C14 #14 H14 37 37 5 0 119.972 120.571 -0.599 0.004 0.563 C10 C15 #15 C14 37 37 37 0 120.128 119.977 0.151 0.000 0.669 C10 C15 #15 H15 37 37 5 0 120.737 120.571 0.166 0.000 0.563 C14 C15 #15 H15 37 37 5 0 119.134 120.571 -1.437 0.026 0.563 N4 C16 #16 H161 40 1 5 0 110.554 109.870 0.684 0.007 0.719 N4 C16 #16 H162 40 1 5 0 111.014 109.870 1.144 0.020 0.719 N4 C16 #16 H163 40 1 5 0 111.001 109.870 1.131 0.020 0.719 H161 C16 #16 H162 5 1 5 0 108.323 108.836 -0.513 0.003 0.516 H161 C16 #16 H163 5 1 5 0 109.013 108.836 0.177 0.000 0.516 H162 C16 #16 H163 5 1 5 0 106.815 108.836 -2.021 0.047 0.516 TOTAL ANGLE STRAIN ENERGY = 5.8551 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 O1 #1 C6 15 6 1 0 112.621 1.391 0.006 0.011 0.500 C6 O1 #1 S2 1 6 15 0 112.621 1.391 0.005 0.005 0.300 O1 S2 #2 C3 6 15 3 0 97.315 3.240 0.006 0.015 0.300 C3 S2 #2 O1 3 15 6 0 97.315 3.240 0.043 0.105 0.300 S2 C3 #3 N4 15 3 40 0 117.127 -0.261 0.043 -0.014 0.500 N4 C3 #3 S2 40 3 15 0 117.127 -0.261 0.028 -0.006 0.300 S2 C3 #3 N7 15 3 9 0 122.409 2.730 0.043 0.147 0.500 N7 C3 #3 S2 9 3 15 0 122.409 2.730 0.012 0.025 0.300 N4 C3 #3 N7 40 3 9 0 120.445 -7.633 0.028 -0.141 0.260 N7 C3 #3 N4 9 3 40 0 120.445 -7.633 0.012 -0.160 0.680 C3 N4 #4 C5 3 40 1 0 121.338 3.019 0.028 0.064 0.300 C5 N4 #4 C3 1 40 3 0 121.338 3.019 0.025 0.056 0.300 C3 N4 #4 C16 3 40 1 0 118.233 -0.086 0.028 -0.002 0.300 C16 N4 #4 C3 1 40 3 0 118.233 -0.086 0.016 -0.001 0.300 C5 N4 #4 C16 1 40 1 0 114.037 0.334 0.025 0.006 0.300 C16 N4 #4 C5 1 40 1 0 114.037 0.334 0.016 0.004 0.300 N4 C5 #5 C6 40 1 1 0 112.366 3.688 0.025 0.068 0.300 C6 C5 #5 N4 1 1 40 0 112.366 3.688 0.014 0.039 0.300 N4 C5 #5 H51 40 1 5 0 108.058 -1.812 0.025 -0.038 0.335 H51 C5 #5 N4 5 1 40 0 108.058 -1.812 0.004 0.000 0.023 N4 C5 #5 H52 40 1 5 0 110.214 0.344 0.025 0.007 0.335 H52 C5 #5 N4 5 1 40 0 110.214 0.344 0.003 0.000 0.023 C6 C5 #5 H51 1 1 5 0 109.464 -1.085 0.014 -0.009 0.227 H51 C5 #5 C6 5 1 1 0 109.464 -1.085 0.004 -0.001 0.070 C6 C5 #5 H52 1 1 5 0 108.789 -1.760 0.014 -0.014 0.227 H52 C5 #5 C6 5 1 1 0 108.789 -1.760 0.003 -0.001 0.070 H51 C5 #5 H52 5 1 5 0 107.847 -0.989 0.004 -0.001 0.115 H52 C5 #5 H51 5 1 5 0 107.847 -0.989 0.003 -0.001 0.115 O1 C6 #6 C5 6 1 1 0 107.663 -0.470 0.005 -0.002 0.417 C5 C6 #6 O1 1 1 6 0 107.663 -0.470 0.014 -0.003 0.173 O1 C6 #6 H61 6 1 5 0 107.926 -0.651 0.005 -0.003 0.436 H61 C6 #6 O1 5 1 6 0 107.926 -0.651 0.002 0.000 0.013 O1 C6 #6 H62 6 1 5 0 111.407 2.830 0.005 0.015 0.436 H62 C6 #6 O1 5 1 6 0 111.407 2.830 0.005 0.000 0.013 C5 C6 #6 H61 1 1 5 0 109.882 -0.667 0.014 -0.005 0.227 H61 C6 #6 C5 5 1 1 0 109.882 -0.667 0.002 0.000 0.070 C5 C6 #6 H62 1 1 5 0 112.303 1.754 0.014 0.014 0.227 H62 C6 #6 C5 5 1 1 0 112.303 1.754 0.005 0.001 0.070 H61 C6 #6 H62 5 1 5 0 107.579 -1.257 0.002 -0.001 0.115 H62 C6 #6 H61 5 1 5 0 107.579 -1.257 0.005 -0.002 0.115 C3 N7 #7 C8 3 9 3 1 119.159 7.671 0.012 0.071 0.300 C8 N7 #7 C3 3 9 3 1 119.159 7.671 0.006 0.037 0.300 N7 C8 #8 O9 9 3 7 2 123.525 -3.559 0.006 -0.017 0.300 O9 C8 #8 N7 7 3 9 2 123.525 -3.559 0.004 -0.010 0.300 N7 C8 #8 C10 9 3 37 3 116.561 1.821 0.006 0.009 0.300 C10 C8 #8 N7 37 3 9 3 116.561 1.821 0.039 0.053 0.300 O9 C8 #8 C10 7 3 37 2 119.867 -0.101 0.004 -0.001 0.707 C10 C8 #8 O9 37 3 7 2 119.867 -0.101 0.039 0.000 0.007 C8 C10 #10 C11 3 37 37 1 119.080 4.605 0.039 0.080 0.179 C11 C10 #10 C8 37 37 3 1 119.080 4.605 0.028 0.069 0.217 C8 C10 #10 C15 3 37 37 1 121.467 6.992 0.039 0.122 0.179 C15 C10 #10 C8 37 37 3 1 121.467 6.992 0.028 0.106 0.217 C11 C10 #10 C15 37 37 37 0 119.452 -0.525 0.028 0.015 -0.411 C15 C10 #10 C11 37 37 37 0 119.452 -0.525 0.028 0.015 -0.411 C10 C11 #11 C12 37 37 37 0 120.246 0.269 0.028 -0.008 -0.411 C12 C11 #11 C10 37 37 37 0 120.246 0.269 0.022 -0.006 -0.411 C10 C11 #11 H11 37 37 5 0 120.215 -0.356 0.028 -0.006 0.250 H11 C11 #11 C10 5 37 37 0 120.215 -0.356 0.004 -0.001 0.279 C12 C11 #11 H11 37 37 5 0 119.539 -1.032 0.022 -0.014 0.250 H11 C11 #11 C12 5 37 37 0 119.539 -1.032 0.004 -0.003 0.279 C11 C12 #12 C13 37 37 37 0 119.997 0.020 0.022 0.000 -0.411 C13 C12 #12 C11 37 37 37 0 119.997 0.020 0.020 0.000 -0.411 C11 C12 #12 H12 37 37 5 0 119.896 -0.675 0.022 -0.009 0.250 H12 C12 #12 C11 5 37 37 0 119.896 -0.675 0.003 -0.002 0.279 C13 C12 #12 H12 37 37 5 0 120.108 -0.463 0.020 -0.006 0.250 H12 C12 #12 C13 5 37 37 0 120.108 -0.463 0.003 -0.001 0.279 C12 C13 #13 C14 37 37 37 0 120.106 0.129 0.020 -0.003 -0.411 C14 C13 #13 C12 37 37 37 0 120.106 0.129 0.021 -0.003 -0.411 C12 C13 #13 H13 37 37 5 0 119.912 -0.659 0.020 -0.008 0.250 H13 C13 #13 C12 5 37 37 0 119.912 -0.659 0.003 -0.002 0.279 C14 C13 #13 H13 37 37 5 0 119.981 -0.590 0.021 -0.008 0.250 H13 C13 #13 C14 5 37 37 0 119.981 -0.590 0.003 -0.001 0.279 C13 C14 #14 C15 37 37 37 0 120.071 0.094 0.021 -0.002 -0.411 C15 C14 #14 C13 37 37 37 0 120.071 0.094 0.023 -0.002 -0.411 C13 C14 #14 H14 37 37 5 0 119.957 -0.614 0.021 -0.008 0.250 H14 C14 #14 C13 5 37 37 0 119.957 -0.614 0.003 -0.001 0.279 C15 C14 #14 H14 37 37 5 0 119.972 -0.599 0.023 -0.009 0.250 H14 C14 #14 C15 5 37 37 0 119.972 -0.599 0.003 -0.001 0.279 C10 C15 #15 C14 37 37 37 0 120.128 0.151 0.028 -0.004 -0.411 C14 C15 #15 C10 37 37 37 0 120.128 0.151 0.023 -0.004 -0.411 C10 C15 #15 H15 37 37 5 0 120.737 0.166 0.028 0.003 0.250 H15 C15 #15 C10 5 37 37 0 120.737 0.166 0.003 0.000 0.279 C14 C15 #15 H15 37 37 5 0 119.134 -1.437 0.023 -0.021 0.250 H15 C15 #15 C14 5 37 37 0 119.134 -1.437 0.003 -0.003 0.279 N4 C16 #16 H161 40 1 5 0 110.554 0.684 0.016 0.009 0.335 H161 C16 #16 N4 5 1 40 0 110.554 0.684 0.002 0.000 0.023 N4 C16 #16 H162 40 1 5 0 111.014 1.144 0.016 0.015 0.335 H162 C16 #16 N4 5 1 40 0 111.014 1.144 0.002 0.000 0.023 N4 C16 #16 H163 40 1 5 0 111.001 1.131 0.016 0.015 0.335 H163 C16 #16 N4 5 1 40 0 111.001 1.131 0.002 0.000 0.023 H161 C16 #16 H162 5 1 5 0 108.323 -0.513 0.002 0.000 0.115 H162 C16 #16 H161 5 1 5 0 108.323 -0.513 0.002 0.000 0.115 H161 C16 #16 H163 5 1 5 0 109.013 0.177 0.002 0.000 0.115 H163 C16 #16 H161 5 1 5 0 109.013 0.177 0.002 0.000 0.115 H162 C16 #16 H163 5 1 5 0 106.815 -2.021 0.002 -0.001 0.115 H163 C16 #16 H162 5 1 5 0 106.815 -2.021 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6297 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 C3 N4 N7 #7 15 3 40 9 -1.328 0.005 0.130 S2 C3 N7 N4 #4 15 3 9 40 1.400 0.006 0.130 N4 C3 N7 S2 #2 40 3 9 15 -1.371 0.005 0.130 C3 N4 C5 C16 #16 3 40 1 1 25.921 -0.074 -0.005 C3 N4 C16 C5 #5 3 40 1 1 -25.073 -0.069 -0.005 C5 N4 C16 C3 #3 1 40 1 3 24.130 -0.064 -0.005 N7 C8 O9 C10 #10 9 3 7 37 2.250 0.014 0.130 N7 C8 C10 O9 #9 9 3 37 7 -2.097 0.013 0.130 O9 C8 C10 N7 #7 7 3 37 9 2.163 0.013 0.130 C8 C10 C11 C15 #15 3 37 37 37 -0.110 0.000 0.027 C8 C10 C15 C11 #11 3 37 37 37 0.113 0.000 0.027 C11 C10 C15 C8 #8 37 37 37 3 -0.110 0.000 0.027 C10 C11 C12 H11 #21 37 37 37 5 0.098 0.000 0.015 C10 C11 H11 C12 #12 37 37 5 37 -0.098 0.000 0.015 C12 C11 H11 C10 #10 37 37 5 37 0.097 0.000 0.015 C11 C12 C13 H12 #22 37 37 37 5 0.000 0.000 0.015 C11 C12 H12 C13 #13 37 37 5 37 0.000 0.000 0.015 C13 C12 H12 C11 #11 37 37 5 37 0.000 0.000 0.015 C12 C13 C14 H13 #23 37 37 37 5 -0.063 0.000 0.015 C12 C13 H13 C14 #14 37 37 5 37 0.063 0.000 0.015 C14 C13 H13 C12 #12 37 37 5 37 -0.063 0.000 0.015 C13 C14 C15 H14 #24 37 37 37 5 -0.075 0.000 0.015 C13 C14 H14 C15 #15 37 37 5 37 0.075 0.000 0.015 C15 C14 H14 C13 #13 37 37 5 37 -0.075 0.000 0.015 C10 C15 C14 H15 #25 37 37 37 5 0.259 0.000 0.015 C10 C15 H15 C14 #14 37 37 5 37 -0.261 0.000 0.015 C14 C15 H15 C10 #10 37 37 5 37 0.257 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1500 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 S2 #2 C3 #3 N4 6 15 3 40 0 39.434 0.574 0.000 1.423 0.000 O1 S2 #2 C3 #3 N7 6 15 3 9 0 -142.139 0.536 0.000 1.423 0.000 O1 C6 #6 C5 #5 N4 6 1 1 40 0 -58.498 0.000 0.000 0.000 0.300 O1 C6 #6 C5 #5 H51 6 1 1 5 0 61.564 0.347 -0.654 1.072 0.279 O1 C6 #6 C5 #5 H52 6 1 1 5 0 179.182 0.000 -0.654 1.072 0.279 S2 O1 #1 C6 #6 C5 15 6 1 1 0 75.225 0.030 0.000 0.000 0.200 S2 O1 #1 C6 #6 H61 15 6 1 5 0 -166.211 0.025 0.000 0.000 0.200 S2 O1 #1 C6 #6 H62 15 6 1 5 0 -48.322 0.018 0.000 0.000 0.200 S2 C3 #3 N4 #4 C5 15 3 40 1 0 -34.893 1.276 0.000 3.900 0.000 S2 C3 #3 N4 #4 C16 15 3 40 1 0 174.853 0.031 0.000 3.900 0.000 S2 C3 #3 N7 #7 C8 15 3 9 3 0 -1.484 0.011 0.000 16.000 0.000 C3 S2 #2 O1 #1 C6 3 15 6 1 0 -61.006 -3.060 0.000 -4.000 0.000 C3 N4 #4 C5 #5 C6 3 40 1 1 0 41.041 0.057 0.000 0.000 0.250 C3 N4 #4 C5 #5 H51 3 40 1 5 0 -79.833 0.062 0.000 0.000 0.250 C3 N4 #4 C5 #5 H52 3 40 1 5 0 162.550 0.049 0.000 0.000 0.250 C3 N4 #4 C16 #16 H161 3 40 1 5 0 72.149 0.024 0.000 0.000 0.250 C3 N4 #4 C16 #16 H162 3 40 1 5 0 -167.605 0.025 0.000 0.000 0.250 C3 N4 #4 C16 #16 H163 3 40 1 5 0 -48.958 0.020 0.000 0.000 0.250 C3 N7 #7 C8 #8 O9 3 9 3 7 1 -78.236 1.725 0.000 1.800 0.000 C3 N7 #7 C8 #8 C10 3 9 3 37 1 104.280 1.690 0.000 1.800 0.000 N4 C3 #3 N7 #7 C8 40 3 9 3 0 176.892 0.047 0.000 16.000 0.000 N4 C5 #5 C6 #6 H61 40 1 1 5 0 -175.797 0.004 0.000 0.000 0.300 N4 C5 #5 C6 #6 H62 40 1 1 5 0 64.502 0.004 0.000 0.000 0.300 C5 N4 #4 C3 #3 N7 1 40 3 9 0 146.647 1.179 0.000 3.900 0.000 C5 N4 #4 C16 #16 H161 1 40 1 5 0 -80.205 0.064 0.000 0.000 0.250 C5 N4 #4 C16 #16 H162 1 40 1 5 0 40.041 0.062 0.000 0.000 0.250 C5 N4 #4 C16 #16 H163 1 40 1 5 0 158.688 0.070 0.000 0.000 0.250 C6 C5 #5 N4 #4 C16 1 1 40 1 0 -167.555 0.026 0.000 0.000 0.250 N7 C3 #3 N4 #4 C16 9 3 40 1 0 -3.607 0.015 0.000 3.900 0.000 N7 C8 #8 C10 #10 C11 9 3 37 37 1 -175.924 0.013 0.000 2.500 0.000 N7 C8 #8 C10 #10 C15 9 3 37 37 1 3.947 0.012 0.000 2.500 0.000 C8 C10 #10 C11 #11 C12 3 37 37 37 0 179.724 0.000 0.000 7.000 0.000 C8 C10 #10 C11 #11 H11 3 37 37 5 0 -0.163 0.000 0.000 7.000 0.000 C8 C10 #10 C15 #15 C14 3 37 37 37 0 -179.729 0.000 0.000 7.000 0.000 C8 C10 #10 C15 #15 H15 3 37 37 5 0 0.573 0.001 0.000 7.000 0.000 O9 C8 #8 C10 #10 C11 7 3 37 37 1 6.494 0.029 0.000 2.256 0.000 O9 C8 #8 C10 #10 C15 7 3 37 37 1 -173.635 0.028 0.000 2.256 0.000 C10 C11 #11 C12 #12 C13 37 37 37 37 0 0.053 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 H12 37 37 37 5 0 -179.939 0.000 0.000 7.000 0.000 C10 C15 #15 C14 #14 C13 37 37 37 37 0 -0.037 0.000 0.000 7.000 0.000 C10 C15 #15 C14 #14 H14 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000 C11 C10 #10 C15 #15 C14 37 37 37 37 0 0.142 0.000 0.000 7.000 0.000 C11 C10 #10 C15 #15 H15 37 37 37 5 0 -179.557 0.000 0.000 7.000 0.000 C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.053 0.000 0.000 7.000 0.000 C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.980 0.000 0.000 7.000 0.000 C12 C11 #11 C10 #10 C15 37 37 37 37 0 -0.149 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 C15 37 37 37 37 0 -0.060 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 H14 37 37 37 5 0 179.853 0.000 0.000 7.000 0.000 C13 C12 #12 C11 #11 H11 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000 C13 C14 #14 C15 #15 H15 37 37 37 5 0 179.666 0.000 0.000 7.000 0.000 C14 C13 #13 C12 #12 H12 37 37 37 5 0 -179.955 0.000 0.000 7.000 0.000 C15 C10 #10 C11 #11 H11 37 37 37 5 0 179.963 0.000 0.000 7.000 0.000 C15 C14 #14 C13 #13 H13 37 37 37 5 0 -179.988 0.000 0.000 7.000 0.000 C16 N4 #4 C5 #5 H51 1 40 1 5 0 71.571 0.022 0.000 0.000 0.250 C16 N4 #4 C5 #5 H52 1 40 1 5 0 -46.046 0.032 0.000 0.000 0.250 H51 C5 #5 C6 #6 H61 5 1 1 5 0 -55.735 -0.721 0.284 -1.386 0.314 H51 C5 #5 C6 #6 H62 5 1 1 5 0 -175.436 -0.004 0.284 -1.386 0.314 H52 C5 #5 C6 #6 H61 5 1 1 5 0 61.883 -0.868 0.284 -1.386 0.314 H52 C5 #5 C6 #6 H62 5 1 1 5 0 -57.818 -0.774 0.284 -1.386 0.314 H11 C11 #11 C12 #12 H12 5 37 37 5 0 -0.051 0.000 0.000 7.000 0.000 H12 C12 #12 C13 #13 H13 5 37 37 5 0 -0.028 0.000 0.000 7.000 0.000 H13 C13 #13 C14 #14 H14 5 37 37 5 0 -0.075 0.000 0.000 7.000 0.000 H14 C14 #14 C15 #15 H15 5 37 37 5 0 -0.247 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.6823 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 18.856 32.733 65.414 -32.681 -17.698 3.821 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #4 O1 #1 2.842 0.935 1.781 -0.846 19.481 3.742 0.071 C5 #5 S2 #2 3.116 2.156 3.870 -1.714 -3.890 4.180 0.128 C6 #6 C3 #3 2.930 1.262 2.216 -0.954 15.001 3.961 0.068 N7 #7 O1 #1 3.756 -0.071 0.056 -0.127 12.413 3.682 0.073 N7 #7 C5 #5 3.628 -0.055 0.155 -0.210 -16.520 3.867 0.069 N7 #7 C6 #6 4.218 -0.056 0.022 -0.078 -14.399 3.867 0.069 C8 #8 O1 #1 4.280 -0.047 0.014 -0.061 -15.291 3.799 0.067 C8 #8 S2 #2 2.947 4.438 6.982 -2.544 -7.737 4.198 0.129 C8 #8 N4 #4 3.597 -0.035 0.217 -0.252 -37.396 3.938 0.070 O9 #9 S2 #2 3.270 0.542 1.430 -0.888 7.639 4.040 0.113 O9 #9 C3 #3 3.009 0.417 0.989 -0.573 -29.745 3.776 0.066 O9 #9 N4 #4 4.293 -0.044 0.011 -0.054 34.352 3.717 0.070 C10 #10 S2 #2 3.762 0.046 0.671 -0.625 -1.006 4.286 0.134 C10 #10 C3 #3 3.314 0.324 0.853 -0.529 4.091 4.095 0.067 C10 #10 N4 #4 4.546 -0.049 0.015 -0.064 -4.909 4.055 0.068 C11 #11 S2 #2 4.582 -0.116 0.056 -0.173 1.441 4.286 0.134 C11 #11 C3 #3 4.520 -0.051 0.019 -0.070 -6.987 4.095 0.067 C11 #11 N7 #7 3.712 -0.044 0.178 -0.221 6.564 4.015 0.066 C11 #11 O9 #9 2.795 1.735 2.811 -1.076 7.485 3.916 0.061 C12 #12 C8 #8 3.786 -0.044 0.179 -0.223 -6.766 4.095 0.067 C12 #12 O9 #9 4.190 -0.053 0.025 -0.078 6.697 3.916 0.061 C13 #13 C8 #8 4.295 -0.062 0.036 -0.098 -7.966 4.095 0.067 C13 #13 C10 #10 2.799 3.898 5.731 -1.833 -1.130 4.193 0.068 C14 #14 N7 #7 4.238 -0.060 0.033 -0.093 7.679 4.015 0.066 C14 #14 C8 #8 3.806 -0.048 0.168 -0.216 -6.732 4.095 0.067 C14 #14 C11 #11 2.792 3.998 5.861 -1.863 1.972 4.193 0.068 C15 #15 S2 #2 4.305 -0.133 0.126 -0.260 1.533 4.286 0.134 C15 #15 C3 #3 3.608 0.016 0.321 -0.305 -8.729 4.095 0.067 C15 #15 N4 #4 4.562 -0.048 0.015 -0.063 8.513 4.055 0.068 C15 #15 N7 #7 2.841 2.082 3.320 -1.239 8.540 4.015 0.066 C15 #15 O9 #9 3.625 -0.041 0.161 -0.202 5.795 3.916 0.061 C15 #15 C12 #12 2.794 3.969 5.824 -1.855 1.970 4.193 0.068 C16 #16 O1 #1 4.260 -0.047 0.014 -0.061 -8.161 3.771 0.068 C16 #16 S2 #2 4.091 -0.126 0.169 -0.295 -2.975 4.180 0.128 C16 #16 C6 #6 3.799 -0.064 0.107 -0.171 6.688 3.938 0.068 C16 #16 N7 #7 2.756 2.011 3.248 -1.238 -21.657 3.867 0.069 C16 #16 C8 #8 4.123 -0.064 0.040 -0.104 20.409 3.961 0.068 H51 #17 O1 #1 2.637 0.243 0.561 -0.318 0.000 3.325 0.035 H51 #17 S2 #2 3.587 -0.022 0.139 -0.161 0.000 3.929 0.044 H51 #17 C3 #3 2.918 0.152 0.380 -0.228 0.000 3.633 0.027 H51 #17 C16 #16 2.789 0.277 0.570 -0.293 0.000 3.599 0.028 H52 #18 O1 #1 3.324 -0.035 0.035 -0.071 0.000 3.325 0.035 H52 #18 S2 #2 4.067 -0.042 0.029 -0.071 0.000 3.929 0.044 H52 #18 C3 #3 3.386 -0.020 0.067 -0.087 0.000 3.633 0.027 H52 #18 C16 #16 2.629 0.610 1.038 -0.428 0.000 3.599 0.028 H61 #19 S2 #2 3.512 -0.005 0.180 -0.185 0.000 3.929 0.044 H61 #19 N4 #4 3.424 -0.028 0.049 -0.077 0.000 3.563 0.030 H61 #19 H51 #17 2.457 0.067 0.215 -0.148 0.000 2.970 0.022 H61 #19 H52 #18 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H62 #20 S2 #2 2.719 1.776 2.733 -0.957 0.000 3.929 0.044 H62 #20 C3 #3 3.228 0.001 0.119 -0.119 0.000 3.633 0.027 H62 #20 N4 #4 2.816 0.216 0.489 -0.273 0.000 3.563 0.030 H62 #20 H51 #17 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H62 #20 H52 #18 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H11 #21 C8 #8 2.701 0.479 0.852 -0.374 9.434 3.633 0.027 H11 #21 O9 #9 2.493 0.472 0.900 -0.428 -11.166 3.280 0.036 H11 #21 C13 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H11 #21 C14 #14 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H11 #21 C15 #15 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H12 #22 C10 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H12 #22 C14 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #22 C15 #15 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H12 #22 H11 #21 2.475 0.057 0.198 -0.141 2.220 2.970 0.022 H13 #23 C10 #10 3.887 -0.024 0.018 -0.042 1.091 3.793 0.025 H13 #23 C11 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #23 C15 #15 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #23 H12 #22 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H14 #24 C10 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H14 #24 C11 #11 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H14 #24 C12 #12 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025 H14 #24 H13 #23 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H15 #25 S2 #2 4.198 -0.039 0.019 -0.058 -1.571 3.929 0.044 H15 #25 C3 #3 3.170 0.015 0.148 -0.133 9.917 3.633 0.027 H15 #25 N4 #4 3.848 -0.025 0.011 -0.036 -10.071 3.563 0.030 H15 #25 N7 #7 2.515 0.791 1.309 -0.517 -12.835 3.489 0.031 H15 #25 C8 #8 2.759 0.362 0.688 -0.326 9.240 3.633 0.027 H15 #25 C11 #11 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025 H15 #25 C12 #12 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H15 #25 C13 #13 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H15 #25 H14 #24 2.469 0.060 0.203 -0.143 2.225 2.970 0.022 H161 #26 C3 #3 2.843 0.234 0.503 -0.269 0.000 3.633 0.027 H161 #26 C5 #5 2.892 0.154 0.386 -0.232 0.000 3.599 0.028 H161 #26 N7 #7 2.880 0.101 0.318 -0.217 0.000 3.489 0.031 H161 #26 H51 #17 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022 H162 #27 C3 #3 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027 H162 #27 C5 #5 2.601 0.691 1.149 -0.458 0.000 3.599 0.028 H162 #27 H51 #17 2.996 -0.021 0.019 -0.041 0.000 2.970 0.022 H162 #27 H52 #18 2.295 0.223 0.452 -0.230 0.000 2.970 0.022 H163 #28 S2 #2 4.378 -0.033 0.011 -0.044 0.000 3.929 0.044 H163 #28 C3 #3 2.690 0.504 0.887 -0.383 0.000 3.633 0.027 H163 #28 C5 #5 3.381 -0.023 0.062 -0.084 0.000 3.599 0.028 H163 #28 N7 #7 2.625 0.464 0.857 -0.393 0.000 3.489 0.031 H163 #28 C8 #8 3.888 -0.024 0.011 -0.035 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-PHENYL-3-THIOLENE-1,1-DIOXIDE (AT -120 DEG.C) 981051406 New Structure Name/Conformational Index: CABWEH10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 C10 #2 CB O1 #3 O2S O2 #4 O2S C1 #5 CR C2 #6 C=C C3 #7 C=C C4 #8 CR C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB H11 #14 HC H12 #15 HC H3 #16 HC H41 #17 HC H42 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 C10 #2 37 O1 #3 32 O2 #4 32 C1 #5 1 C2 #6 2 C3 #7 2 C4 #8 1 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 H11 #14 5 H12 #15 5 H3 #16 5 H41 #17 5 H42 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C10 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H11 #14 0.000 H12 #15 0.000 H3 #16 0.000 H41 #17 0.000 H42 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.090 C10 #2 -0.150 O1 #3 -0.650 O2 #4 -0.650 C1 #5 0.243 C2 #6 -0.167 C3 #7 -0.288 C4 #8 0.243 C5 #9 0.028 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 H11 #14 0.000 H12 #15 0.000 H3 #16 0.150 H41 #17 0.000 H42 #18 0.000 H6 #19 0.150 H7 #20 0.150 H8 #21 0.150 H9 #22 0.150 H10 #23 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 64.52123 Bond Stretching 2.00731 Angle Bending 3.15742 Out-of-Plane Bending 0.00701 Stretch-Bend 0.07253 Bond Torsion Rotatable Bonds 3.22596 Ring Bonds -0.14430 Total Torsion 3.08166 Nonbonded vdW Repulsion 38.27314 vdW Attraction -19.90270 Net vdW 18.37044 Electrostatic 37.82486 RMS gradient = 3.64E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #3 18 32 0 1.451 1.450 0.001 0.001 10.748 S1 #1 O2 #4 18 32 0 1.451 1.450 0.001 0.001 10.748 S1 #1 C1 #5 18 1 0 1.789 1.772 0.017 0.063 3.258 S1 #1 C4 #8 18 1 0 1.786 1.772 0.014 0.047 3.258 C10 #2 C5 #9 37 37 0 1.403 1.374 0.029 0.313 5.573 C10 #2 C9 #13 37 37 0 1.399 1.374 0.025 0.230 5.573 C10 #2 H10 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C1 #5 C2 #6 1 2 0 1.504 1.482 0.022 0.153 4.539 C1 #5 H11 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #5 H12 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #6 C3 #7 2 2 0 1.345 1.333 0.012 0.088 9.505 C2 #6 C5 #9 2 37 1 1.475 1.449 0.026 0.229 5.007 C3 #7 C4 #8 2 1 0 1.495 1.482 0.013 0.055 4.539 C3 #7 H3 #16 2 5 0 1.084 1.083 0.001 0.001 5.170 C4 #8 H41 #17 1 5 0 1.092 1.093 -0.001 0.000 4.766 C4 #8 H42 #18 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #9 C6 #10 37 37 0 1.404 1.374 0.030 0.342 5.573 C6 #10 C7 #11 37 37 0 1.398 1.374 0.024 0.222 5.573 C6 #10 H6 #19 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #11 C8 #12 37 37 0 1.391 1.374 0.017 0.118 5.573 C7 #11 H7 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #12 C9 #13 37 37 0 1.392 1.374 0.018 0.123 5.573 C8 #12 H8 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #13 H9 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 2.0073 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 121.263 120.924 0.339 0.004 1.569 O1 S1 #1 C1 32 18 1 0 108.788 107.066 1.722 0.093 1.446 O1 S1 #1 C4 32 18 1 0 108.654 107.066 1.588 0.079 1.446 O2 S1 #1 C1 32 18 1 0 108.781 107.066 1.715 0.092 1.446 O2 S1 #1 C4 32 18 1 0 108.725 107.066 1.659 0.086 1.446 C1 S1 #1 C4 1 18 1 0 98.162 101.166 -3.004 0.248 1.230 C5 C10 #2 C9 37 37 37 0 120.957 119.977 0.980 0.014 0.669 C5 C10 #2 H10 37 37 5 0 121.192 120.571 0.621 0.005 0.563 C9 C10 #2 H10 37 37 5 0 117.843 120.571 -2.728 0.094 0.563 S1 C1 #5 C2 18 1 2 0 103.980 105.110 -1.130 0.033 1.188 S1 C1 #5 H11 18 1 5 0 108.588 106.855 1.733 0.043 0.663 S1 C1 #5 H12 18 1 5 0 107.897 106.855 1.042 0.016 0.663 C2 C1 #5 H11 2 1 5 0 112.204 110.292 1.912 0.050 0.632 C2 C1 #5 H12 2 1 5 0 112.566 110.292 2.274 0.071 0.632 H11 C1 #5 H12 5 1 5 0 111.191 108.836 2.355 0.062 0.516 C1 C2 #6 C3 1 2 2 0 116.372 122.141 -5.769 0.510 0.672 C1 C2 #6 C5 1 2 37 1 119.903 116.064 3.839 0.227 0.721 C3 C2 #6 C5 2 2 37 1 123.720 117.508 6.212 0.484 0.598 C2 C3 #7 C4 2 2 1 0 117.423 122.141 -4.718 0.339 0.672 C2 C3 #7 H3 2 2 5 0 123.543 121.004 2.539 0.074 0.535 C4 C3 #7 H3 1 2 5 0 119.031 120.108 -1.077 0.011 0.446 S1 C4 #8 C3 18 1 2 0 103.885 105.110 -1.225 0.039 1.188 S1 C4 #8 H41 18 1 5 0 109.144 106.855 2.289 0.075 0.663 S1 C4 #8 H42 18 1 5 0 109.259 106.855 2.404 0.083 0.663 C3 C4 #8 H41 2 1 5 0 111.695 110.292 1.403 0.027 0.632 C3 C4 #8 H42 2 1 5 0 111.501 110.292 1.209 0.020 0.632 H41 C4 #8 H42 5 1 5 0 111.074 108.836 2.238 0.056 0.516 C10 C5 #9 C2 37 37 2 1 121.018 119.695 1.323 0.027 0.712 C10 C5 #9 C6 37 37 37 0 118.034 119.977 -1.943 0.056 0.669 C2 C5 #9 C6 2 37 37 1 120.929 119.695 1.234 0.024 0.712 C5 C6 #10 C7 37 37 37 0 121.037 119.977 1.060 0.016 0.669 C5 C6 #10 H6 37 37 5 0 120.799 120.571 0.228 0.001 0.563 C7 C6 #10 H6 37 37 5 0 118.155 120.571 -2.416 0.073 0.563 C6 C7 #11 C8 37 37 37 0 120.079 119.977 0.102 0.000 0.669 C6 C7 #11 H7 37 37 5 0 119.926 120.571 -0.645 0.005 0.563 C8 C7 #11 H7 37 37 5 0 119.994 120.571 -0.577 0.004 0.563 C7 C8 #12 C9 37 37 37 0 119.726 119.977 -0.251 0.001 0.669 C7 C8 #12 H8 37 37 5 0 120.139 120.571 -0.432 0.002 0.563 C9 C8 #12 H8 37 37 5 0 120.134 120.571 -0.437 0.002 0.563 C10 C9 #13 C8 37 37 37 0 120.162 119.977 0.185 0.001 0.669 C10 C9 #13 H9 37 37 5 0 119.915 120.571 -0.656 0.005 0.563 C8 C9 #13 H9 37 37 5 0 119.923 120.571 -0.648 0.005 0.563 TOTAL ANGLE STRAIN ENERGY = 3.1574 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 121.263 0.339 0.001 0.000 0.404 O2 S1 #1 O1 32 18 32 0 121.263 0.339 0.001 0.000 0.404 O1 S1 #1 C1 32 18 1 0 108.788 1.722 0.001 0.002 0.390 C1 S1 #1 O1 1 18 32 0 108.788 1.722 0.017 -0.007 -0.091 O1 S1 #1 C4 32 18 1 0 108.654 1.588 0.001 0.002 0.390 C4 S1 #1 O1 1 18 32 0 108.654 1.588 0.014 -0.005 -0.091 O2 S1 #1 C1 32 18 1 0 108.781 1.715 0.001 0.002 0.390 C1 S1 #1 O2 1 18 32 0 108.781 1.715 0.017 -0.007 -0.091 O2 S1 #1 C4 32 18 1 0 108.725 1.659 0.001 0.002 0.390 C4 S1 #1 O2 1 18 32 0 108.725 1.659 0.014 -0.005 -0.091 C1 S1 #1 C4 1 18 1 0 98.162 -3.004 0.017 -0.003 0.023 C4 S1 #1 C1 1 18 1 0 98.162 -3.004 0.014 -0.002 0.023 C5 C10 #2 C9 37 37 37 0 120.957 0.980 0.029 -0.029 -0.411 C9 C10 #2 C5 37 37 37 0 120.957 0.980 0.025 -0.025 -0.411 C5 C10 #2 H10 37 37 5 0 121.192 0.621 0.029 0.011 0.250 H10 C10 #2 C5 5 37 37 0 121.192 0.621 0.003 0.001 0.279 C9 C10 #2 H10 37 37 5 0 117.843 -2.728 0.025 -0.042 0.250 H10 C10 #2 C9 5 37 37 0 117.843 -2.728 0.003 -0.006 0.279 S1 C1 #5 C2 18 1 2 0 103.980 -1.130 0.017 -0.024 0.500 C2 C1 #5 S1 2 1 18 0 103.980 -1.130 0.022 -0.019 0.300 S1 C1 #5 H11 18 1 5 0 108.588 1.733 0.017 0.016 0.218 H11 C1 #5 S1 5 1 18 0 108.588 1.733 0.000 0.000 0.121 S1 C1 #5 H12 18 1 5 0 107.897 1.042 0.017 0.009 0.218 H12 C1 #5 S1 5 1 18 0 107.897 1.042 0.000 0.000 0.121 C2 C1 #5 H11 2 1 5 0 112.204 1.912 0.022 0.025 0.234 H11 C1 #5 C2 5 1 2 0 112.204 1.912 0.000 0.000 0.088 C2 C1 #5 H12 2 1 5 0 112.566 2.274 0.022 0.030 0.234 H12 C1 #5 C2 5 1 2 0 112.566 2.274 0.000 0.000 0.088 H11 C1 #5 H12 5 1 5 0 111.191 2.355 0.000 0.000 0.115 H12 C1 #5 H11 5 1 5 0 111.191 2.355 0.000 0.000 0.115 C1 C2 #6 C3 1 2 2 0 116.372 -5.769 0.022 -0.065 0.203 C3 C2 #6 C1 2 2 1 0 116.372 -5.769 0.012 -0.035 0.207 C1 C2 #6 C5 1 2 37 2 119.903 3.839 0.022 0.053 0.246 C5 C2 #6 C1 37 2 1 2 119.903 3.839 0.026 0.065 0.260 C3 C2 #6 C5 2 2 37 2 123.720 6.212 0.012 0.026 0.143 C5 C2 #6 C3 37 2 2 2 123.720 6.212 0.026 0.069 0.172 C2 C3 #7 C4 2 2 1 0 117.423 -4.718 0.012 -0.028 0.207 C4 C3 #7 C2 1 2 2 0 117.423 -4.718 0.013 -0.032 0.203 C2 C3 #7 H3 2 2 5 0 123.543 2.539 0.012 0.015 0.207 H3 C3 #7 C2 5 2 2 0 123.543 2.539 0.001 0.001 0.157 C4 C3 #7 H3 1 2 5 0 119.031 -1.077 0.013 -0.008 0.215 H3 C3 #7 C4 5 2 1 0 119.031 -1.077 0.001 0.000 0.128 S1 C4 #8 C3 18 1 2 0 103.885 -1.225 0.014 -0.022 0.500 C3 C4 #8 S1 2 1 18 0 103.885 -1.225 0.013 -0.012 0.300 S1 C4 #8 H41 18 1 5 0 109.144 2.289 0.014 0.018 0.218 H41 C4 #8 S1 5 1 18 0 109.144 2.289 -0.001 -0.001 0.121 S1 C4 #8 H42 18 1 5 0 109.259 2.404 0.014 0.019 0.218 H42 C4 #8 S1 5 1 18 0 109.259 2.404 -0.001 -0.001 0.121 C3 C4 #8 H41 2 1 5 0 111.695 1.403 0.013 0.011 0.234 H41 C4 #8 C3 5 1 2 0 111.695 1.403 -0.001 0.000 0.088 C3 C4 #8 H42 2 1 5 0 111.501 1.209 0.013 0.009 0.234 H42 C4 #8 C3 5 1 2 0 111.501 1.209 -0.001 0.000 0.088 H41 C4 #8 H42 5 1 5 0 111.074 2.238 -0.001 -0.001 0.115 H42 C4 #8 H41 5 1 5 0 111.074 2.238 -0.001 -0.001 0.115 C10 C5 #9 C2 37 37 2 1 121.018 1.323 0.029 0.022 0.235 C2 C5 #9 C10 2 37 37 1 121.018 1.323 0.026 0.028 0.321 C10 C5 #9 C6 37 37 37 0 118.034 -1.943 0.029 0.058 -0.411 C6 C5 #9 C10 37 37 37 0 118.034 -1.943 0.030 0.060 -0.411 C2 C5 #9 C6 2 37 37 1 120.929 1.234 0.026 0.026 0.321 C6 C5 #9 C2 37 37 2 1 120.929 1.234 0.030 0.022 0.235 C5 C6 #10 C7 37 37 37 0 121.037 1.060 0.030 -0.033 -0.411 C7 C6 #10 C5 37 37 37 0 121.037 1.060 0.024 -0.026 -0.411 C5 C6 #10 H6 37 37 5 0 120.799 0.228 0.030 0.004 0.250 H6 C6 #10 C5 5 37 37 0 120.799 0.228 0.004 0.001 0.279 C7 C6 #10 H6 37 37 5 0 118.155 -2.416 0.024 -0.037 0.250 H6 C6 #10 C7 5 37 37 0 118.155 -2.416 0.004 -0.006 0.279 C6 C7 #11 C8 37 37 37 0 120.079 0.102 0.024 -0.003 -0.411 C8 C7 #11 C6 37 37 37 0 120.079 0.102 0.017 -0.002 -0.411 C6 C7 #11 H7 37 37 5 0 119.926 -0.645 0.024 -0.010 0.250 H7 C7 #11 C6 5 37 37 0 119.926 -0.645 0.003 -0.001 0.279 C8 C7 #11 H7 37 37 5 0 119.994 -0.577 0.017 -0.006 0.250 H7 C7 #11 C8 5 37 37 0 119.994 -0.577 0.003 -0.001 0.279 C7 C8 #12 C9 37 37 37 0 119.726 -0.251 0.017 0.005 -0.411 C9 C8 #12 C7 37 37 37 0 119.726 -0.251 0.018 0.005 -0.411 C7 C8 #12 H8 37 37 5 0 120.139 -0.432 0.017 -0.005 0.250 H8 C8 #12 C7 5 37 37 0 120.139 -0.432 0.003 -0.001 0.279 C9 C8 #12 H8 37 37 5 0 120.134 -0.437 0.018 -0.005 0.250 H8 C8 #12 C9 5 37 37 0 120.134 -0.437 0.003 -0.001 0.279 C10 C9 #13 C8 37 37 37 0 120.162 0.185 0.025 -0.005 -0.411 C8 C9 #13 C10 37 37 37 0 120.162 0.185 0.018 -0.003 -0.411 C10 C9 #13 H9 37 37 5 0 119.915 -0.656 0.025 -0.010 0.250 H9 C9 #13 C10 5 37 37 0 119.915 -0.656 0.003 -0.002 0.279 C8 C9 #13 H9 37 37 5 0 119.923 -0.648 0.018 -0.007 0.250 H9 C9 #13 C8 5 37 37 0 119.923 -0.648 0.003 -0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0725 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C5 C10 C9 H10 #23 37 37 37 5 -0.929 0.000 0.015 C5 C10 H10 C9 #13 37 37 5 37 0.931 0.000 0.015 C9 C10 H10 C5 #9 37 37 5 37 -0.901 0.000 0.015 C1 C2 C3 C5 #9 1 2 2 37 -0.733 0.000 0.032 C1 C2 C5 C3 #7 1 2 37 2 0.758 0.000 0.032 C3 C2 C5 C1 #5 2 2 37 1 -0.790 0.000 0.032 C2 C3 C4 H3 #16 2 2 1 5 -0.531 0.000 0.013 C2 C3 H3 C4 #8 2 2 5 1 0.566 0.000 0.013 C4 C3 H3 C2 #6 1 2 5 2 -0.539 0.000 0.013 C10 C5 C2 C6 #10 37 37 2 37 1.380 0.001 0.031 C10 C5 C6 C2 #6 37 37 37 2 -1.340 0.001 0.031 C2 C5 C6 C10 #2 2 37 37 37 1.379 0.001 0.031 C5 C6 C7 H6 #19 37 37 37 5 -0.907 0.000 0.015 C5 C6 H6 C7 #11 37 37 5 37 0.905 0.000 0.015 C7 C6 H6 C5 #9 37 37 5 37 -0.882 0.000 0.015 C6 C7 C8 H7 #20 37 37 37 5 -0.282 0.000 0.015 C6 C7 H7 C8 #12 37 37 5 37 0.281 0.000 0.015 C8 C7 H7 C6 #10 37 37 5 37 -0.281 0.000 0.015 C7 C8 C9 H8 #21 37 37 37 5 -0.125 0.000 0.015 C7 C8 H8 C9 #13 37 37 5 37 0.126 0.000 0.015 C9 C8 H8 C7 #11 37 37 5 37 -0.126 0.000 0.015 C10 C9 C8 H9 #22 37 37 37 5 -0.098 0.000 0.015 C10 C9 H9 C8 #12 37 37 5 37 0.098 0.000 0.015 C8 C9 H9 C10 #2 37 37 5 37 -0.098 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0070 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 C2 #6 C3 18 1 2 2 5 3.515 -0.645 0.000 0.000 -0.650 S1 C1 #5 C2 #6 C5 18 1 2 37 2 -177.330 0.000 0.000 0.000 0.000 S1 C4 #8 C3 #7 C2 18 1 2 2 5 -1.877 -0.648 0.000 0.000 -0.650 S1 C4 #8 C3 #7 H3 18 1 2 5 0 178.731 0.000 0.000 0.000 0.000 C10 C5 #9 C2 #6 C1 37 37 2 1 1 -33.434 0.864 0.000 2.952 -0.079 C10 C5 #9 C2 #6 C3 37 37 2 2 1 145.655 0.757 0.000 1.542 0.434 C10 C5 #9 C6 #10 C7 37 37 37 37 0 -0.608 0.001 0.000 7.000 0.000 C10 C5 #9 C6 #10 H6 37 37 37 5 0 178.335 0.006 0.000 7.000 0.000 C10 C9 #13 C8 #12 C7 37 37 37 37 0 -0.077 0.000 0.000 7.000 0.000 C10 C9 #13 C8 #12 H8 37 37 37 5 0 -179.932 0.000 0.000 7.000 0.000 O1 S1 #1 C1 #5 C2 32 18 1 2 0 109.018 0.092 0.000 0.000 0.100 O1 S1 #1 C1 #5 H11 32 18 1 5 0 -10.625 0.379 0.000 0.585 0.388 O1 S1 #1 C1 #5 H12 32 18 1 5 0 -131.247 0.686 0.000 0.585 0.388 O1 S1 #1 C4 #8 C3 32 18 1 2 0 -109.651 0.093 0.000 0.000 0.100 O1 S1 #1 C4 #8 H41 32 18 1 5 0 9.617 0.380 0.000 0.585 0.388 O1 S1 #1 C4 #8 H42 32 18 1 5 0 131.251 0.686 0.000 0.585 0.388 O2 S1 #1 C1 #5 C2 32 18 1 2 0 -116.980 0.099 0.000 0.000 0.100 O2 S1 #1 C1 #5 H11 32 18 1 5 0 123.376 0.793 0.000 0.585 0.388 O2 S1 #1 C1 #5 H12 32 18 1 5 0 2.754 0.387 0.000 0.585 0.388 O2 S1 #1 C4 #8 C3 32 18 1 2 0 116.498 0.099 0.000 0.000 0.100 O2 S1 #1 C4 #8 H41 32 18 1 5 0 -124.233 0.783 0.000 0.585 0.388 O2 S1 #1 C4 #8 H42 32 18 1 5 0 -2.600 0.387 0.000 0.585 0.388 C1 S1 #1 C4 #8 C3 1 18 1 2 5 3.417 0.111 0.000 0.000 0.112 C1 S1 #1 C4 #8 H41 1 18 1 5 0 122.685 0.000 0.000 0.000 0.000 C1 S1 #1 C4 #8 H42 1 18 1 5 0 -115.681 0.000 0.000 0.000 0.000 C1 C2 #6 C3 #7 C4 1 2 2 1 5 -1.135 0.005 0.000 12.000 0.000 C1 C2 #6 C3 #7 H3 1 2 2 5 0 178.228 0.011 0.000 12.000 0.000 C1 C2 #6 C5 #9 C6 1 2 37 37 1 144.957 0.923 0.000 2.952 -0.079 C2 C1 #5 S1 #1 C4 2 1 18 1 5 -3.943 0.111 0.000 0.000 0.112 C2 C3 #7 C4 #8 H41 2 2 1 5 0 -119.388 -0.719 0.501 -0.410 -0.535 C2 C3 #7 C4 #8 H42 2 2 1 5 0 115.676 -0.719 0.501 -0.410 -0.535 C2 C5 #9 C10 #2 C9 2 37 37 37 0 179.106 0.002 0.000 7.000 0.000 C2 C5 #9 C10 #2 H10 2 37 37 5 0 -1.980 0.008 0.000 7.000 0.000 C2 C5 #9 C6 #10 C7 2 37 37 37 0 -179.046 0.002 0.000 7.000 0.000 C2 C5 #9 C6 #10 H6 2 37 37 5 0 -0.103 0.000 0.000 7.000 0.000 C3 C2 #6 C1 #5 H11 2 2 1 5 0 120.672 -0.715 0.501 -0.410 -0.535 C3 C2 #6 C1 #5 H12 2 2 1 5 0 -112.998 -0.712 0.501 -0.410 -0.535 C3 C2 #6 C5 #9 C6 2 2 37 37 1 -35.954 0.682 0.000 1.542 0.434 C4 S1 #1 C1 #5 H11 1 18 1 5 0 -123.587 0.000 0.000 0.000 0.000 C4 S1 #1 C1 #5 H12 1 18 1 5 0 115.791 0.000 0.000 0.000 0.000 C4 C3 #7 C2 #6 C5 1 2 2 37 0 179.747 0.000 0.000 12.000 0.000 C5 C10 #2 C9 #13 C8 37 37 37 37 0 -0.337 0.000 0.000 7.000 0.000 C5 C10 #2 C9 #13 H9 37 37 37 5 0 179.550 0.000 0.000 7.000 0.000 C5 C2 #6 C1 #5 H11 37 2 1 5 2 -60.174 0.000 0.000 0.000 0.000 C5 C2 #6 C1 #5 H12 37 2 1 5 2 66.156 0.000 0.000 0.000 0.000 C5 C2 #6 C3 #7 H3 37 2 2 5 0 -0.891 0.003 0.000 12.000 0.000 C5 C6 #10 C7 #11 C8 37 37 37 37 0 0.213 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H7 37 37 37 5 0 179.888 0.000 0.000 7.000 0.000 C6 C5 #9 C10 #2 C9 37 37 37 37 0 0.669 0.001 0.000 7.000 0.000 C6 C5 #9 C10 #2 H10 37 37 37 5 0 179.583 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 C9 37 37 37 37 0 0.138 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H8 37 37 37 5 0 179.993 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H9 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000 C8 C7 #11 C6 #10 H6 37 37 37 5 0 -178.757 0.003 0.000 7.000 0.000 C8 C9 #13 C10 #2 H10 37 37 37 5 0 -179.286 0.001 0.000 7.000 0.000 C9 C8 #12 C7 #11 H7 37 37 37 5 0 -179.537 0.000 0.000 7.000 0.000 H3 C3 #7 C4 #8 H41 5 2 1 5 0 61.219 -0.562 -0.523 -0.228 0.208 H3 C3 #7 C4 #8 H42 5 2 1 5 0 -63.717 -0.559 -0.523 -0.228 0.208 H6 C6 #10 C7 #11 H7 5 37 37 5 0 0.918 0.002 0.000 7.000 0.000 H7 C7 #11 C8 #12 H8 5 37 37 5 0 0.318 0.000 0.000 7.000 0.000 H8 C8 #12 C9 #13 H9 5 37 37 5 0 0.181 0.000 0.000 7.000 0.000 H9 C9 #13 C10 #2 H10 5 37 37 5 0 0.601 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.0817 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 59.421 18.370 38.273 -19.903 37.825 3.226 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C10 #2 S1 #1 4.729 -0.084 0.021 -0.104 -11.358 4.100 0.133 C1 #5 C10 #2 3.036 1.130 2.024 -0.894 -2.947 4.075 0.067 C2 #6 O1 #3 3.491 0.012 0.303 -0.290 7.617 3.955 0.064 C2 #6 O2 #4 3.563 -0.018 0.236 -0.254 7.464 3.955 0.064 C3 #7 C10 #2 3.686 0.021 0.335 -0.314 2.882 4.193 0.068 C3 #7 O1 #3 3.485 0.015 0.308 -0.293 13.196 3.955 0.064 C3 #7 O2 #4 3.549 -0.012 0.248 -0.261 12.965 3.955 0.064 C5 #9 S1 #1 4.027 -0.132 0.168 -0.300 1.890 4.100 0.133 C5 #9 C4 #8 3.828 -0.054 0.146 -0.200 0.444 4.075 0.067 C6 #10 C1 #5 3.795 -0.049 0.163 -0.212 -2.365 4.075 0.067 C6 #10 C3 #7 3.030 1.675 2.783 -1.108 3.496 4.193 0.068 C6 #10 C4 #8 4.484 -0.052 0.019 -0.071 -2.674 4.075 0.067 C7 #11 C10 #2 2.785 4.103 5.999 -1.896 1.977 4.193 0.068 C7 #11 C2 #6 3.792 -0.023 0.238 -0.261 1.620 4.193 0.068 C7 #11 C3 #7 4.404 -0.062 0.036 -0.098 3.223 4.193 0.068 C8 #12 C2 #6 4.294 -0.066 0.050 -0.116 1.910 4.193 0.068 C8 #12 C5 #9 2.819 3.634 5.385 -1.752 -0.370 4.193 0.068 C9 #13 C1 #5 4.403 -0.056 0.024 -0.080 -2.722 4.075 0.067 C9 #13 C2 #6 3.791 -0.023 0.238 -0.261 1.620 4.193 0.068 C9 #13 C6 #10 2.782 4.134 6.039 -1.905 1.978 4.193 0.068 H11 #14 C10 #2 3.253 0.029 0.162 -0.133 0.000 3.793 0.025 H11 #14 O1 #3 2.636 0.293 0.631 -0.338 0.000 3.368 0.034 H11 #14 O2 #4 3.363 -0.034 0.035 -0.070 0.000 3.368 0.034 H11 #14 C3 #7 3.169 0.061 0.219 -0.158 0.000 3.793 0.025 H11 #14 C4 #8 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H11 #14 C5 #9 2.899 0.296 0.576 -0.280 0.000 3.793 0.025 H11 #14 C6 #10 3.977 -0.023 0.013 -0.036 0.000 3.793 0.025 H12 #15 C10 #2 2.946 0.235 0.488 -0.253 0.000 3.793 0.025 H12 #15 O1 #3 3.401 -0.034 0.030 -0.065 0.000 3.368 0.034 H12 #15 O2 #4 2.614 0.333 0.689 -0.357 0.000 3.368 0.034 H12 #15 C3 #7 3.126 0.083 0.256 -0.173 0.000 3.793 0.025 H12 #15 C4 #8 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028 H12 #15 C5 #9 2.946 0.235 0.488 -0.253 0.000 3.793 0.025 H3 #16 S1 #1 3.633 -0.054 0.056 -0.110 11.053 3.643 0.054 H3 #16 C10 #2 4.061 -0.021 0.010 -0.031 -1.817 3.793 0.025 H3 #16 C1 #5 3.448 -0.026 0.048 -0.074 2.599 3.599 0.028 H3 #16 C5 #9 2.781 0.509 0.875 -0.366 0.375 3.793 0.025 H3 #16 C6 #10 2.863 0.351 0.655 -0.304 -2.565 3.793 0.025 H41 #17 O1 #3 2.639 0.288 0.623 -0.335 0.000 3.368 0.034 H41 #17 O2 #4 3.371 -0.034 0.034 -0.069 0.000 3.368 0.034 H41 #17 C1 #5 3.453 -0.026 0.047 -0.074 0.000 3.599 0.028 H41 #17 C2 #6 3.159 0.066 0.227 -0.161 0.000 3.793 0.025 H41 #17 H3 #16 2.623 0.004 0.100 -0.097 0.000 2.970 0.022 H42 #18 O1 #3 3.412 -0.034 0.029 -0.063 0.000 3.368 0.034 H42 #18 O2 #4 2.635 0.293 0.632 -0.338 0.000 3.368 0.034 H42 #18 C1 #5 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028 H42 #18 C2 #6 3.135 0.078 0.247 -0.169 0.000 3.793 0.025 H42 #18 H3 #16 2.635 0.001 0.095 -0.094 0.000 2.970 0.022 H6 #19 C10 #2 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #19 C2 #6 2.739 0.612 1.015 -0.403 -2.232 3.793 0.025 H6 #19 C3 #7 2.812 0.444 0.785 -0.341 -5.016 3.793 0.025 H6 #19 C8 #12 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H6 #19 C9 #13 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 H6 #19 H3 #16 2.413 0.097 0.263 -0.166 3.034 2.970 0.022 H7 #20 C10 #2 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H7 #20 C5 #9 3.421 -0.007 0.089 -0.096 0.306 3.793 0.025 H7 #20 C9 #13 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H7 #20 H6 #19 2.454 0.069 0.218 -0.149 2.238 2.970 0.022 H8 #21 C10 #2 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H8 #21 C5 #9 3.906 -0.024 0.017 -0.041 0.358 3.793 0.025 H8 #21 C6 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #21 H7 #20 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H9 #22 C5 #9 3.419 -0.007 0.090 -0.097 0.306 3.793 0.025 H9 #22 C6 #10 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H9 #22 C7 #11 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H9 #22 H8 #21 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H10 #23 C1 #5 2.771 0.304 0.610 -0.305 4.297 3.599 0.028 H10 #23 C2 #6 2.746 0.593 0.989 -0.396 -2.226 3.793 0.025 H10 #23 C3 #7 3.979 -0.023 0.013 -0.036 -3.563 3.793 0.025 H10 #23 C6 #10 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H10 #23 C7 #11 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H10 #23 C8 #12 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025 H10 #23 H11 #14 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022 H10 #23 H12 #15 2.317 0.192 0.408 -0.216 0.000 2.970 0.022 H10 #23 H9 #22 2.449 0.072 0.223 -0.151 2.243 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CALCIUM FORMATE (NEUTRON STUDY, ALPHA FORM) 981051406 New Structure Name/Conformational Index: CAFORM07 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C2 #1 CO2M O3 #2 O2CM O4 #3 O2CM H2 #4 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C2 #1 41 O3 #2 32 O4 #3 32 H2 #4 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C2 #1 0.000 O3 #2 -0.500 O4 #3 -0.500 H2 #4 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C2 #1 1.020 O3 #2 -0.900 O4 #3 -0.900 H2 #4 -0.220 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.01281 Bond Stretching 0.00295 Angle Bending 0.01574 Out-of-Plane Bending 0.00000 Stretch-Bend -0.00588 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00000 vdW Attraction 0.00000 Net vdW 0.00000 Electrostatic 0.00000 RMS gradient = 2.24E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C2 #1 O3 #2 41 32 0 1.260 1.261 -0.001 0.001 9.756 C2 #1 O4 #3 41 32 0 1.260 1.261 -0.001 0.001 9.756 C2 #1 H2 #4 41 5 0 1.142 1.144 -0.002 0.001 3.256 TOTAL BOND STRAIN ENERGY = 0.0030 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O3 C2 #1 O4 32 41 32 0 131.017 130.600 0.417 0.004 1.181 O3 C2 #1 H2 32 41 5 0 114.494 113.960 0.534 0.006 0.912 O4 C2 #1 H2 32 41 5 0 114.489 113.960 0.529 0.006 0.912 TOTAL ANGLE STRAIN ENERGY = 0.0157 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O3 C2 #1 O4 32 41 32 0 131.017 0.417 -0.001 -0.001 0.652 O4 C2 #1 O3 32 41 32 0 131.017 0.417 -0.001 -0.001 0.652 O3 C2 #1 H2 32 41 5 0 114.494 0.534 -0.001 -0.002 0.852 H2 C2 #1 O3 5 41 32 0 114.494 0.534 -0.002 -0.001 0.276 O4 C2 #1 H2 32 41 5 0 114.489 0.529 -0.001 -0.001 0.852 H2 C2 #1 O4 5 41 32 0 114.489 0.529 -0.002 -0.001 0.276 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0059 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 C2 O4 H2 #4 32 41 32 5 0.000 0.000 0.158 O3 C2 H2 O4 #3 32 41 5 32 0.000 0.000 0.158 O4 C2 H2 O3 #2 32 41 5 32 0.000 0.000 0.158 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.000 0.000 0.000 0.000 0.000 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-PHENYL-1,3,2,4,5-DIOXADITHIAZINE-2,2,4,4-TETROXIDE 981051406 New Structure Name/Conformational Index: CAGREH10 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 PI PAIR ON O OR S 4 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO4 S2 #2 SO3 O1 #3 OSO3 O2 #4 OSO3 O3 #5 O2S O4 #6 O2S O5 #7 O2S O6 #8 O2S N1 #9 N=C C1 #10 C=N C2 #11 CB C3 #12 CB C4 #13 CB C5 #14 CB C6 #15 CB C7 #16 CB H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 S2 #2 18 O1 #3 6 O2 #4 6 O3 #5 32 O4 #6 32 O5 #7 32 O6 #8 32 N1 #9 9 C1 #10 3 C2 #11 37 C3 #12 37 C4 #13 37 C5 #14 37 C6 #15 37 C7 #16 37 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 O6 #8 0.000 N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.667 S2 #2 1.672 O1 #3 -0.334 O2 #4 -0.367 O3 #5 -0.650 O4 #6 -0.650 O5 #7 -0.650 O6 #8 -0.650 N1 #9 -0.638 C1 #10 0.514 C2 #11 0.086 C3 #12 -0.150 C4 #13 -0.150 C5 #14 -0.150 C6 #15 -0.150 C7 #16 -0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -259.51338 Bond Stretching 3.29544 Angle Bending 6.48244 Out-of-Plane Bending 0.00491 Stretch-Bend 0.58077 Bond Torsion Rotatable Bonds 0.00180 Ring Bonds 3.57559 Total Torsion 3.57739 Nonbonded vdW Repulsion 46.30693 vdW Attraction -24.02815 Net vdW 22.27878 Electrostatic -295.73311 RMS gradient = 4.56E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #3 18 6 0 1.614 1.630 -0.016 0.104 5.326 S1 #1 O2 #4 18 6 0 1.591 1.630 -0.039 0.631 5.326 S1 #1 O3 #5 18 32 0 1.450 1.450 0.000 0.000 10.748 S1 #1 O4 #6 18 32 0 1.447 1.450 -0.003 0.008 10.748 S2 #2 O2 #4 18 6 0 1.590 1.630 -0.040 0.678 5.326 S2 #2 O5 #7 18 32 0 1.447 1.450 -0.003 0.008 10.748 S2 #2 O6 #8 18 32 0 1.445 1.450 -0.005 0.017 10.748 S2 #2 N1 #9 18 9 0 1.608 1.626 -0.018 0.113 4.465 O1 #3 C1 #10 6 3 0 1.336 1.355 -0.019 0.163 5.801 N1 #9 C1 #10 9 3 0 1.284 1.290 -0.006 0.024 10.077 C1 #10 C2 #11 3 37 1 1.483 1.457 0.026 0.214 4.488 C2 #11 C3 #12 37 37 0 1.402 1.374 0.028 0.304 5.573 C2 #11 C7 #16 37 37 0 1.402 1.374 0.028 0.305 5.573 C3 #12 C4 #13 37 37 0 1.397 1.374 0.023 0.195 5.573 C3 #12 H3 #17 37 5 0 1.088 1.084 0.004 0.007 5.306 C4 #13 C5 #14 37 37 0 1.393 1.374 0.019 0.145 5.573 C4 #13 H4 #18 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #14 C6 #15 37 37 0 1.394 1.374 0.020 0.150 5.573 C5 #14 H5 #19 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #15 C7 #16 37 37 0 1.397 1.374 0.023 0.208 5.573 C6 #15 H6 #20 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #16 H7 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 3.2954 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 6 18 6 0 104.538 103.052 1.486 0.092 1.922 O1 S1 #1 O3 6 18 32 0 106.650 108.063 -1.413 0.081 1.837 O1 S1 #1 O4 6 18 32 0 108.315 108.063 0.252 0.003 1.837 O2 S1 #1 O3 6 18 32 0 107.235 108.063 -0.828 0.028 1.837 O2 S1 #1 O4 6 18 32 0 109.039 108.063 0.976 0.038 1.837 O3 S1 #1 O4 32 18 32 0 120.004 120.924 -0.920 0.029 1.569 O2 S2 #2 O5 6 18 32 0 107.519 108.063 -0.544 0.012 1.837 O2 S2 #2 O6 6 18 32 0 109.152 108.063 1.089 0.047 1.837 O2 S2 #2 N1 6 18 9 0 99.521 97.446 2.075 0.178 1.916 O5 S2 #2 O6 32 18 32 0 120.766 120.924 -0.158 0.001 1.569 O5 S2 #2 N1 32 18 9 0 108.612 109.945 -1.333 0.062 1.583 O6 S2 #2 N1 32 18 9 0 109.176 109.945 -0.769 0.021 1.583 S1 O1 #3 C1 18 6 3 0 121.830 121.468 0.362 0.004 1.274 S1 O2 #4 S2 18 6 18 0 118.389 125.242 -6.853 1.439 1.334 S2 N1 #9 C1 18 9 3 0 119.716 114.743 4.973 0.631 1.205 O1 C1 #10 N1 6 3 9 0 125.071 119.478 5.593 0.840 1.275 O1 C1 #10 C2 6 3 37 1 111.618 102.881 8.737 1.270 0.808 N1 C1 #10 C2 9 3 37 1 123.305 119.569 3.736 0.297 0.997 C1 C2 #11 C3 3 37 37 1 118.780 114.475 4.305 0.314 0.798 C1 C2 #11 C7 3 37 37 1 121.958 114.475 7.483 0.928 0.798 C3 C2 #11 C7 37 37 37 0 119.263 119.977 -0.714 0.008 0.669 C2 C3 #12 C4 37 37 37 0 120.329 119.977 0.352 0.002 0.669 C2 C3 #12 H3 37 37 5 0 120.947 120.571 0.376 0.002 0.563 C4 C3 #12 H3 37 37 5 0 118.724 120.571 -1.847 0.043 0.563 C3 C4 #13 C5 37 37 37 0 120.049 119.977 0.072 0.000 0.669 C3 C4 #13 H4 37 37 5 0 119.983 120.571 -0.588 0.004 0.563 C5 C4 #13 H4 37 37 5 0 119.967 120.571 -0.604 0.005 0.563 C4 C5 #14 C6 37 37 37 0 120.025 119.977 0.048 0.000 0.669 C4 C5 #14 H5 37 37 5 0 119.970 120.571 -0.601 0.004 0.563 C6 C5 #14 H5 37 37 5 0 120.005 120.571 -0.566 0.004 0.563 C5 C6 #15 C7 37 37 37 0 120.164 119.977 0.187 0.001 0.669 C5 C6 #15 H6 37 37 5 0 119.836 120.571 -0.735 0.007 0.563 C7 C6 #15 H6 37 37 5 0 120.000 120.571 -0.571 0.004 0.563 C2 C7 #16 C6 37 37 37 0 120.170 119.977 0.193 0.001 0.669 C2 C7 #16 H7 37 37 5 0 121.630 120.571 1.059 0.014 0.563 C6 C7 #16 H7 37 37 5 0 118.201 120.571 -2.370 0.070 0.563 TOTAL ANGLE STRAIN ENERGY = 6.4824 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 6 18 6 0 104.538 1.486 -0.016 -0.005 0.088 O2 S1 #1 O1 6 18 6 0 104.538 1.486 -0.039 -0.013 0.088 O1 S1 #1 O3 6 18 32 0 106.650 -1.413 -0.016 0.007 0.123 O3 S1 #1 O1 32 18 6 0 106.650 -1.413 0.000 0.000 0.369 O1 S1 #1 O4 6 18 32 0 108.315 0.252 -0.016 -0.001 0.123 O4 S1 #1 O1 32 18 6 0 108.315 0.252 -0.003 -0.001 0.369 O2 S1 #1 O3 6 18 32 0 107.235 -0.828 -0.039 0.010 0.123 O3 S1 #1 O2 32 18 6 0 107.235 -0.828 0.000 0.000 0.369 O2 S1 #1 O4 6 18 32 0 109.039 0.976 -0.039 -0.012 0.123 O4 S1 #1 O2 32 18 6 0 109.039 0.976 -0.003 -0.003 0.369 O3 S1 #1 O4 32 18 32 0 120.004 -0.920 0.000 0.000 0.404 O4 S1 #1 O3 32 18 32 0 120.004 -0.920 -0.003 0.003 0.404 O2 S2 #2 O5 6 18 32 0 107.519 -0.544 -0.040 0.007 0.123 O5 S2 #2 O2 32 18 6 0 107.519 -0.544 -0.003 0.002 0.369 O2 S2 #2 O6 6 18 32 0 109.152 1.089 -0.040 -0.014 0.123 O6 S2 #2 O2 32 18 6 0 109.152 1.089 -0.005 -0.005 0.369 O2 S2 #2 N1 6 18 9 0 99.521 2.075 -0.040 -0.063 0.300 N1 S2 #2 O2 9 18 6 0 99.521 2.075 -0.018 -0.029 0.300 O5 S2 #2 O6 32 18 32 0 120.766 -0.158 -0.003 0.001 0.404 O6 S2 #2 O5 32 18 32 0 120.766 -0.158 -0.005 0.001 0.404 O5 S2 #2 N1 32 18 9 0 108.612 -1.333 -0.003 0.003 0.300 N1 S2 #2 O5 9 18 32 0 108.612 -1.333 -0.018 0.018 0.300 O6 S2 #2 N1 32 18 9 0 109.176 -0.769 -0.005 0.003 0.300 N1 S2 #2 O6 9 18 32 0 109.176 -0.769 -0.018 0.011 0.300 S1 O1 #3 C1 18 6 3 0 121.830 0.362 -0.016 -0.007 0.500 C1 O1 #3 S1 3 6 18 0 121.830 0.362 -0.019 -0.005 0.300 S1 O2 #4 S2 18 6 18 0 118.389 -6.853 -0.039 0.336 0.500 S2 O2 #4 S1 18 6 18 0 118.389 -6.853 -0.040 0.348 0.500 S2 N1 #9 C1 18 9 3 0 119.716 4.973 -0.018 -0.115 0.500 C1 N1 #9 S2 3 9 18 0 119.716 4.973 -0.006 -0.021 0.300 O1 C1 #10 N1 6 3 9 0 125.071 5.593 -0.019 -0.082 0.300 N1 C1 #10 O1 9 3 6 0 125.071 5.593 -0.006 -0.024 0.300 O1 C1 #10 C2 6 3 37 2 111.618 8.737 -0.019 -0.149 0.350 C2 C1 #10 O1 37 3 6 2 111.618 8.737 0.026 0.102 0.175 N1 C1 #10 C2 9 3 37 2 123.305 3.736 -0.006 -0.016 0.300 C2 C1 #10 N1 37 3 9 2 123.305 3.736 0.026 0.074 0.300 C1 C2 #11 C3 3 37 37 1 118.780 4.305 0.026 0.051 0.179 C3 C2 #11 C1 37 37 3 1 118.780 4.305 0.028 0.066 0.217 C1 C2 #11 C7 3 37 37 1 121.958 7.483 0.026 0.089 0.179 C7 C2 #11 C1 37 37 3 1 121.958 7.483 0.028 0.116 0.217 C3 C2 #11 C7 37 37 37 0 119.263 -0.714 0.028 0.021 -0.411 C7 C2 #11 C3 37 37 37 0 119.263 -0.714 0.028 0.021 -0.411 C2 C3 #12 C4 37 37 37 0 120.329 0.352 0.028 -0.010 -0.411 C4 C3 #12 C2 37 37 37 0 120.329 0.352 0.023 -0.008 -0.411 C2 C3 #12 H3 37 37 5 0 120.947 0.376 0.028 0.007 0.250 H3 C3 #12 C2 5 37 37 0 120.947 0.376 0.004 0.001 0.279 C4 C3 #12 H3 37 37 5 0 118.724 -1.847 0.023 -0.026 0.250 H3 C3 #12 C4 5 37 37 0 118.724 -1.847 0.004 -0.006 0.279 C3 C4 #13 C5 37 37 37 0 120.049 0.072 0.023 -0.002 -0.411 C5 C4 #13 C3 37 37 37 0 120.049 0.072 0.019 -0.001 -0.411 C3 C4 #13 H4 37 37 5 0 119.983 -0.588 0.023 -0.008 0.250 H4 C4 #13 C3 5 37 37 0 119.983 -0.588 0.004 -0.002 0.279 C5 C4 #13 H4 37 37 5 0 119.967 -0.604 0.019 -0.007 0.250 H4 C4 #13 C5 5 37 37 0 119.967 -0.604 0.004 -0.002 0.279 C4 C5 #14 C6 37 37 37 0 120.025 0.048 0.019 -0.001 -0.411 C6 C5 #14 C4 37 37 37 0 120.025 0.048 0.020 -0.001 -0.411 C4 C5 #14 H5 37 37 5 0 119.970 -0.601 0.019 -0.007 0.250 H5 C5 #14 C4 5 37 37 0 119.970 -0.601 0.004 -0.002 0.279 C6 C5 #14 H5 37 37 5 0 120.005 -0.566 0.020 -0.007 0.250 H5 C5 #14 C6 5 37 37 0 120.005 -0.566 0.004 -0.001 0.279 C5 C6 #15 C7 37 37 37 0 120.164 0.187 0.020 -0.004 -0.411 C7 C6 #15 C5 37 37 37 0 120.164 0.187 0.023 -0.005 -0.411 C5 C6 #15 H6 37 37 5 0 119.836 -0.735 0.020 -0.009 0.250 H6 C6 #15 C5 5 37 37 0 119.836 -0.735 0.004 -0.002 0.279 C7 C6 #15 H6 37 37 5 0 120.000 -0.571 0.023 -0.008 0.250 H6 C6 #15 C7 5 37 37 0 120.000 -0.571 0.004 -0.002 0.279 C2 C7 #16 C6 37 37 37 0 120.170 0.193 0.028 -0.006 -0.411 C6 C7 #16 C2 37 37 37 0 120.170 0.193 0.023 -0.005 -0.411 C2 C7 #16 H7 37 37 5 0 121.630 1.059 0.028 0.019 0.250 H7 C7 #16 C2 5 37 37 0 121.630 1.059 0.003 0.002 0.279 C6 C7 #16 H7 37 37 5 0 118.201 -2.370 0.023 -0.035 0.250 H7 C7 #16 C6 5 37 37 0 118.201 -2.370 0.003 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5808 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 N1 C2 #11 6 3 9 37 0.793 0.002 0.130 O1 C1 C2 N1 #9 6 3 37 9 -0.698 0.001 0.130 N1 C1 C2 O1 #3 9 3 37 6 0.776 0.002 0.130 C1 C2 C3 C7 #16 3 37 37 37 0.060 0.000 0.027 C1 C2 C7 C3 #12 3 37 37 37 -0.062 0.000 0.027 C3 C2 C7 C1 #10 37 37 37 3 0.060 0.000 0.027 C2 C3 C4 H3 #17 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #13 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #11 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H4 #18 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #14 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #12 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #19 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #15 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #13 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #20 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #16 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #14 37 37 5 37 0.000 0.000 0.015 C2 C7 C6 H7 #21 37 37 37 5 -0.080 0.000 0.015 C2 C7 H7 C6 #15 37 37 5 37 0.082 0.000 0.015 C6 C7 H7 C2 #11 37 37 5 37 -0.079 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0049 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 O1 #3 C1 #10 N1 18 6 3 9 0 27.746 1.192 0.000 5.500 0.000 S1 O1 #3 C1 #10 C2 18 6 3 37 2 -151.401 1.260 0.000 5.500 0.000 S1 O2 #4 S2 #2 O5 18 6 18 32 0 171.767 0.005 0.000 0.000 0.100 S1 O2 #4 S2 #2 O6 18 6 18 32 0 -55.587 0.001 0.000 0.000 0.100 S1 O2 #4 S2 #2 N1 18 6 18 9 0 58.669 0.000 0.000 0.000 0.100 S2 O2 #4 S1 #1 O1 18 6 18 6 0 -31.534 0.046 0.000 0.000 0.100 S2 O2 #4 S1 #1 O3 18 6 18 32 0 -144.511 0.064 0.000 0.000 0.100 S2 O2 #4 S1 #1 O4 18 6 18 32 0 84.119 0.035 0.000 0.000 0.100 S2 N1 #9 C1 #10 O1 18 9 3 6 0 9.098 0.400 0.000 16.000 0.000 S2 N1 #9 C1 #10 C2 18 9 3 37 0 -171.851 0.321 0.000 16.000 0.000 O1 C1 #10 C2 #11 C3 6 3 37 37 1 178.747 0.001 0.000 1.743 0.000 O1 C1 #10 C2 #11 C7 6 3 37 37 1 -1.182 0.001 0.000 1.743 0.000 O2 S1 #1 O1 #3 C1 6 18 6 3 0 -14.634 0.086 0.000 0.000 0.100 O2 S2 #2 N1 #9 C1 6 18 9 3 0 -48.333 0.000 0.000 0.000 0.000 O3 S1 #1 O1 #3 C1 32 18 6 3 0 98.760 0.072 0.000 0.000 0.100 O4 S1 #1 O1 #3 C1 32 18 6 3 0 -130.790 0.092 0.000 0.000 0.100 O5 S2 #2 N1 #9 C1 32 18 9 3 0 -160.577 0.000 0.000 0.000 0.000 O6 S2 #2 N1 #9 C1 32 18 9 3 0 65.905 0.000 0.000 0.000 0.000 N1 C1 #10 C2 #11 C3 9 3 37 37 1 -0.418 0.000 0.000 2.500 0.000 N1 C1 #10 C2 #11 C7 9 3 37 37 1 179.653 0.000 0.000 2.500 0.000 C1 C2 #11 C3 #12 C4 3 37 37 37 0 -179.881 0.000 0.000 7.000 0.000 C1 C2 #11 C3 #12 H3 3 37 37 5 0 0.147 0.000 0.000 7.000 0.000 C1 C2 #11 C7 #16 C6 3 37 37 37 0 179.877 0.000 0.000 7.000 0.000 C1 C2 #11 C7 #16 H7 3 37 37 5 0 -0.217 0.000 0.000 7.000 0.000 C2 C3 #12 C4 #13 C5 37 37 37 37 0 -0.009 0.000 0.000 7.000 0.000 C2 C3 #12 C4 #13 H4 37 37 37 5 0 -179.976 0.000 0.000 7.000 0.000 C2 C7 #16 C6 #15 C5 37 37 37 37 0 0.012 0.000 0.000 7.000 0.000 C2 C7 #16 C6 #15 H6 37 37 37 5 0 179.992 0.000 0.000 7.000 0.000 C3 C2 #11 C7 #16 C6 37 37 37 37 0 -0.052 0.000 0.000 7.000 0.000 C3 C2 #11 C7 #16 H7 37 37 37 5 0 179.854 0.000 0.000 7.000 0.000 C3 C4 #13 C5 #14 C6 37 37 37 37 0 -0.031 0.000 0.000 7.000 0.000 C3 C4 #13 C5 #14 H5 37 37 37 5 0 -179.980 0.000 0.000 7.000 0.000 C4 C3 #12 C2 #11 C7 37 37 37 37 0 0.050 0.000 0.000 7.000 0.000 C4 C5 #14 C6 #15 C7 37 37 37 37 0 0.029 0.000 0.000 7.000 0.000 C4 C5 #14 C6 #15 H6 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000 C5 C4 #13 C3 #12 H3 37 37 37 5 0 179.963 0.000 0.000 7.000 0.000 C5 C6 #15 C7 #16 H7 37 37 37 5 0 -179.897 0.000 0.000 7.000 0.000 C6 C5 #14 C4 #13 H4 37 37 37 5 0 179.936 0.000 0.000 7.000 0.000 C7 C2 #11 C3 #12 H3 37 37 37 5 0 -179.922 0.000 0.000 7.000 0.000 C7 C6 #15 C5 #14 H5 37 37 37 5 0 179.978 0.000 0.000 7.000 0.000 H3 C3 #12 C4 #13 H4 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H4 C4 #13 C5 #14 H5 5 37 37 5 0 -0.012 0.000 0.000 7.000 0.000 H5 C5 #14 C6 #15 H6 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H6 C6 #15 C7 #16 H7 5 37 37 5 0 0.083 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.5774 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -273.453 22.279 46.307 -24.028 -295.733 0.002 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 S2 #2 2.871 1.926 3.581 -1.655 -47.558 3.807 0.133 O3 #5 S2 #2 3.839 -0.135 0.132 -0.267 -69.589 3.830 0.136 O4 #6 S2 #2 3.373 0.034 0.654 -0.620 -79.052 3.830 0.136 O5 #7 S1 #1 3.927 -0.132 0.098 -0.230 -67.872 3.830 0.136 O6 #8 S1 #1 3.101 0.651 1.719 -1.068 -85.661 3.830 0.136 O6 #8 O1 #3 3.128 0.044 0.417 -0.373 22.665 3.590 0.076 O6 #8 O4 #6 3.134 0.061 0.451 -0.390 44.066 3.620 0.076 N1 #9 S1 #1 2.998 1.518 3.024 -1.505 -86.926 3.899 0.137 N1 #9 O3 #5 3.870 -0.069 0.042 -0.111 35.126 3.709 0.073 N1 #9 O4 #6 3.981 -0.063 0.029 -0.092 34.163 3.709 0.073 C1 #10 O2 #4 2.768 1.503 2.544 -1.040 -16.682 3.799 0.067 C1 #10 O3 #5 3.342 0.032 0.359 -0.327 -24.519 3.823 0.068 C1 #10 O4 #6 3.592 -0.055 0.150 -0.205 -22.841 3.823 0.068 C1 #10 O5 #7 3.651 -0.062 0.122 -0.184 -22.474 3.823 0.068 C1 #10 O6 #8 3.043 0.443 1.044 -0.601 -26.896 3.823 0.068 C2 #11 S1 #1 3.817 -0.097 0.328 -0.425 9.256 4.100 0.133 C2 #11 S2 #2 3.911 -0.121 0.242 -0.363 9.060 4.100 0.133 C2 #11 O2 #4 4.202 -0.055 0.027 -0.082 -2.473 3.936 0.063 C2 #11 O3 #5 4.277 -0.054 0.023 -0.077 -4.300 3.955 0.064 C2 #11 O6 #8 4.373 -0.049 0.017 -0.067 -4.207 3.955 0.064 C3 #12 S2 #2 4.468 -0.108 0.044 -0.152 -18.430 4.100 0.133 C3 #12 O1 #3 3.623 -0.038 0.177 -0.215 3.394 3.936 0.063 C3 #12 N1 #9 2.868 1.875 3.042 -1.167 8.168 4.015 0.066 C4 #13 N1 #9 4.264 -0.059 0.030 -0.089 7.366 4.015 0.066 C4 #13 C1 #10 3.774 -0.041 0.187 -0.228 -5.020 4.095 0.067 C5 #14 C1 #10 4.285 -0.062 0.037 -0.099 -5.903 4.095 0.067 C5 #14 C2 #11 2.802 3.856 5.676 -1.820 -1.129 4.193 0.068 C6 #15 O1 #3 4.116 -0.058 0.035 -0.094 3.990 3.936 0.063 C6 #15 C1 #10 3.799 -0.047 0.172 -0.218 -4.986 4.095 0.067 C6 #15 C3 #12 2.790 4.024 5.896 -1.872 1.973 4.193 0.068 C7 #16 S1 #1 4.225 -0.128 0.091 -0.219 -19.428 4.100 0.133 C7 #16 O1 #3 2.718 2.556 3.922 -1.366 4.503 3.936 0.063 C7 #16 O3 #5 4.468 -0.045 0.013 -0.058 7.166 3.955 0.064 C7 #16 N1 #9 3.703 -0.042 0.183 -0.225 6.351 4.015 0.066 C7 #16 C4 #13 2.793 3.983 5.842 -1.859 1.971 4.193 0.068 H3 #17 S2 #2 4.090 -0.039 0.012 -0.051 20.113 3.643 0.054 H3 #17 N1 #9 2.561 0.637 1.097 -0.460 -12.170 3.489 0.031 H3 #17 C1 #10 2.701 0.479 0.853 -0.374 6.977 3.633 0.027 H3 #17 C5 #14 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H3 #17 C6 #15 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H3 #17 C7 #16 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H4 #18 C2 #11 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025 H4 #18 C6 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #18 C7 #16 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H4 #18 H3 #17 2.463 0.063 0.209 -0.146 2.230 2.970 0.022 H5 #19 C2 #11 3.890 -0.024 0.018 -0.042 1.090 3.793 0.025 H5 #19 C3 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #19 C7 #16 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H5 #19 H4 #18 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H6 #20 C2 #11 3.412 -0.006 0.092 -0.098 0.930 3.793 0.025 H6 #20 C3 #12 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H6 #20 C4 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H6 #20 H5 #19 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H7 #21 S1 #1 3.778 -0.052 0.034 -0.085 21.698 3.643 0.054 H7 #21 O1 #3 2.417 0.812 1.367 -0.555 -6.737 3.325 0.035 H7 #21 C1 #10 2.778 0.329 0.642 -0.313 6.788 3.633 0.027 H7 #21 C3 #12 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H7 #21 C4 #13 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H7 #21 C5 #14 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H7 #21 H6 #20 2.455 0.068 0.217 -0.149 2.237 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: L-ALANYL-GLYCYL-GLYCINE MONOHYDRATE PEPSEQ A=3 ALA-GLY-GLY 981051406 New Structure Name/Conformational Index: CALXES20 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR+ C1 #2 CR C2 #3 CR C3 #4 C=ON O1 #5 O=CN N2 #6 NC=O C4 #7 CR C5 #8 C=ON O2 #9 O=CN N3 #10 NC=O C6 #11 CR C7 #12 CO2M O3 #13 O2CM O4 #14 O2CM H1 #15 HNR+ H2 #16 HNR+ H3 #17 HNR+ H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HNCO H9 #23 HC H10 #24 HC H11 #25 HNCO H12 #26 HC H13 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 34 C1 #2 1 C2 #3 1 C3 #4 3 O1 #5 7 N2 #6 10 C4 #7 1 C5 #8 3 O2 #9 7 N3 #10 10 C6 #11 1 C7 #12 41 O3 #13 32 O4 #14 32 H1 #15 36 H2 #16 36 H3 #17 36 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 28 H9 #23 5 H10 #24 5 H11 #25 28 H12 #26 5 H13 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 O1 #5 0.000 N2 #6 0.000 C4 #7 0.000 C5 #8 0.000 O2 #9 0.000 N3 #10 0.000 C6 #11 0.000 C7 #12 0.000 O3 #13 -0.500 O4 #14 -0.500 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.853 C1 #2 0.564 C2 #3 0.000 C3 #4 0.569 O1 #5 -0.570 N2 #6 -0.730 C4 #7 0.361 C5 #8 0.569 O2 #9 -0.570 N3 #10 -0.730 C6 #11 0.194 C7 #12 0.906 O3 #13 -0.900 O4 #14 -0.900 H1 #15 0.450 H2 #16 0.450 H3 #17 0.450 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.370 H9 #23 0.000 H10 #24 0.000 H11 #25 0.370 H12 #26 0.000 H13 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -35.97703 Bond Stretching 3.21535 Angle Bending 11.18757 Out-of-Plane Bending -0.91758 Stretch-Bend 0.05958 Bond Torsion Rotatable Bonds 16.13740 Ring Bonds 0.00000 Total Torsion 16.13740 Nonbonded vdW Repulsion 61.38709 vdW Attraction -33.51320 Net vdW 27.87389 Electrostatic -93.53325 RMS gradient = 3.97E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 34 1 0 1.476 1.480 -0.004 0.004 3.844 N1 #1 H1 #15 34 36 0 1.051 1.028 0.023 0.229 6.163 N1 #1 H2 #16 34 36 0 1.016 1.028 -0.012 0.060 6.163 N1 #1 H3 #17 34 36 0 1.055 1.028 0.027 0.297 6.163 C1 #2 C2 #3 1 1 0 1.521 1.508 0.013 0.052 4.258 C1 #2 C3 #4 1 3 0 1.548 1.492 0.056 0.841 4.190 C1 #2 H7 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #3 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #3 H5 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #3 H6 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #4 O1 #5 3 7 0 1.230 1.222 0.008 0.057 12.950 C3 #4 N2 #6 3 10 0 1.379 1.369 0.010 0.045 5.829 N2 #6 C4 #7 10 1 0 1.466 1.436 0.030 0.284 4.664 N2 #6 H8 #22 10 28 0 1.024 1.015 0.009 0.041 6.663 C4 #7 C5 #8 1 3 0 1.528 1.492 0.036 0.365 4.190 C4 #7 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #7 H10 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #8 O2 #9 3 7 0 1.228 1.222 0.006 0.030 12.950 C5 #8 N3 #10 3 10 0 1.388 1.369 0.019 0.140 5.829 N3 #10 C6 #11 10 1 0 1.471 1.436 0.035 0.390 4.664 N3 #10 H11 #25 10 28 0 1.016 1.015 0.001 0.000 6.663 C6 #11 C7 #12 1 41 0 1.535 1.510 0.025 0.159 3.830 C6 #11 H12 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #11 H13 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #12 O3 #13 41 32 0 1.275 1.261 0.014 0.140 9.756 C7 #12 O4 #14 41 32 0 1.271 1.261 0.010 0.073 9.756 TOTAL BOND STRAIN ENERGY = 3.2154 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 1 34 36 0 111.627 111.206 0.421 0.002 0.576 C1 N1 #1 H2 1 34 36 0 118.779 111.206 7.573 0.686 0.576 C1 N1 #1 H3 1 34 36 0 111.733 111.206 0.527 0.003 0.576 H1 N1 #1 H2 36 34 36 0 108.427 107.787 0.640 0.005 0.578 H1 N1 #1 H3 36 34 36 0 96.656 107.787 -11.131 1.692 0.578 H2 N1 #1 H3 36 34 36 0 107.287 107.787 -0.500 0.003 0.578 N1 C1 #2 C2 34 1 1 0 108.515 106.493 2.022 0.104 1.179 N1 C1 #2 C3 34 1 3 0 113.151 107.871 5.280 0.672 1.141 N1 C1 #2 H7 34 1 5 0 105.853 106.224 -0.371 0.003 0.872 C2 C1 #2 C3 1 1 3 0 112.248 107.517 4.731 0.369 0.777 C2 C1 #2 H7 1 1 5 0 109.283 110.549 -1.266 0.023 0.636 C3 C1 #2 H7 3 1 5 0 107.540 108.385 -0.845 0.010 0.650 C1 C2 #3 H4 1 1 5 0 110.664 110.549 0.115 0.000 0.636 C1 C2 #3 H5 1 1 5 0 111.902 110.549 1.353 0.025 0.636 C1 C2 #3 H6 1 1 5 0 110.880 110.549 0.331 0.002 0.636 H4 C2 #3 H5 5 1 5 0 107.544 108.836 -1.292 0.019 0.516 H4 C2 #3 H6 5 1 5 0 107.914 108.836 -0.922 0.010 0.516 H5 C2 #3 H6 5 1 5 0 107.770 108.836 -1.066 0.013 0.516 C1 C3 #4 O1 1 3 7 0 121.080 124.410 -3.330 0.233 0.938 C1 C3 #4 N2 1 3 10 0 116.421 112.735 3.686 0.286 0.984 O1 C3 #4 N2 7 3 10 0 122.499 127.152 -4.653 0.444 0.907 C3 N2 #6 C4 3 10 1 0 121.345 119.600 1.745 0.054 0.821 C3 N2 #6 H8 3 10 28 0 116.220 120.277 -4.057 0.213 0.575 C4 N2 #6 H8 1 10 28 0 113.052 120.066 -7.014 0.624 0.552 N2 C4 #7 C5 10 1 3 0 107.528 102.655 4.873 0.319 0.634 N2 C4 #7 H9 10 1 5 0 107.946 107.646 0.300 0.001 0.740 N2 C4 #7 H10 10 1 5 0 112.122 107.646 4.476 0.315 0.740 C5 C4 #7 H9 3 1 5 0 109.044 108.385 0.659 0.006 0.650 C5 C4 #7 H10 3 1 5 0 110.677 108.385 2.292 0.074 0.650 H9 C4 #7 H10 5 1 5 0 109.432 108.836 0.596 0.004 0.516 C4 C5 #8 O2 1 3 7 0 122.030 124.410 -2.380 0.118 0.938 C4 C5 #8 N3 1 3 10 0 113.561 112.735 0.826 0.015 0.984 O2 C5 #8 N3 7 3 10 0 123.905 127.152 -3.247 0.214 0.907 C5 N3 #10 C6 3 10 1 0 115.908 119.600 -3.692 0.252 0.821 C5 N3 #10 H11 3 10 28 0 114.945 120.277 -5.332 0.372 0.575 C6 N3 #10 H11 1 10 28 0 112.264 120.066 -7.802 0.777 0.552 N3 C6 #11 C7 10 1 41 0 110.050 110.961 -0.911 0.020 1.087 N3 C6 #11 H12 10 1 5 0 110.214 107.646 2.568 0.105 0.740 N3 C6 #11 H13 10 1 5 0 107.317 107.646 -0.329 0.002 0.740 C7 C6 #11 H12 41 1 5 0 110.023 108.904 1.119 0.014 0.525 C7 C6 #11 H13 41 1 5 0 110.131 108.904 1.227 0.017 0.525 H12 C6 #11 H13 5 1 5 0 109.061 108.836 0.225 0.001 0.516 C6 C7 #12 O3 1 41 32 0 118.925 114.689 4.236 0.462 1.209 C6 C7 #12 O4 1 41 32 0 117.938 114.689 3.249 0.273 1.209 O3 C7 #12 O4 32 41 32 0 121.401 130.600 -9.199 2.331 1.181 TOTAL ANGLE STRAIN ENERGY = 11.1876 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 1 34 36 0 111.627 0.421 -0.004 -0.001 0.160 H1 N1 #1 C1 36 34 1 0 111.627 0.421 0.023 0.000 -0.009 C1 N1 #1 H2 1 34 36 0 118.779 7.573 -0.004 -0.011 0.160 H2 N1 #1 C1 36 34 1 0 118.779 7.573 -0.012 0.002 -0.009 C1 N1 #1 H3 1 34 36 0 111.733 0.527 -0.004 -0.001 0.160 H3 N1 #1 C1 36 34 1 0 111.733 0.527 0.027 0.000 -0.009 H1 N1 #1 H2 36 34 36 0 108.427 0.640 0.023 0.003 0.087 H2 N1 #1 H1 36 34 36 0 108.427 0.640 -0.012 -0.002 0.087 H1 N1 #1 H3 36 34 36 0 96.656 -11.131 0.023 -0.057 0.087 H3 N1 #1 H1 36 34 36 0 96.656 -11.131 0.027 -0.065 0.087 H2 N1 #1 H3 36 34 36 0 107.287 -0.500 -0.012 0.001 0.087 H3 N1 #1 H2 36 34 36 0 107.287 -0.500 0.027 -0.003 0.087 N1 C1 #2 C2 34 1 1 0 108.515 2.022 -0.004 -0.008 0.436 C2 C1 #2 N1 1 1 34 0 108.515 2.022 0.013 0.016 0.236 N1 C1 #2 C3 34 1 3 0 113.151 5.280 -0.004 -0.014 0.300 C3 C1 #2 N1 3 1 34 0 113.151 5.280 0.056 0.222 0.300 N1 C1 #2 H7 34 1 5 0 105.853 -0.371 -0.004 0.001 0.342 H7 C1 #2 N1 5 1 34 0 105.853 -0.371 0.003 0.000 -0.003 C2 C1 #2 C3 1 1 3 0 112.248 4.731 0.013 0.033 0.211 C3 C1 #2 C2 3 1 1 0 112.248 4.731 0.056 0.061 0.092 C2 C1 #2 H7 1 1 5 0 109.283 -1.266 0.013 -0.009 0.227 H7 C1 #2 C2 5 1 1 0 109.283 -1.266 0.003 -0.001 0.070 C3 C1 #2 H7 3 1 5 0 107.540 -0.845 0.056 -0.019 0.157 H7 C1 #2 C3 5 1 3 0 107.540 -0.845 0.003 -0.001 0.115 C1 C2 #3 H4 1 1 5 0 110.664 0.115 0.013 0.001 0.227 H4 C2 #3 C1 5 1 1 0 110.664 0.115 0.002 0.000 0.070 C1 C2 #3 H5 1 1 5 0 111.902 1.353 0.013 0.010 0.227 H5 C2 #3 C1 5 1 1 0 111.902 1.353 0.003 0.001 0.070 C1 C2 #3 H6 1 1 5 0 110.880 0.331 0.013 0.002 0.227 H6 C2 #3 C1 5 1 1 0 110.880 0.331 0.002 0.000 0.070 H4 C2 #3 H5 5 1 5 0 107.544 -1.292 0.002 -0.001 0.115 H5 C2 #3 H4 5 1 5 0 107.544 -1.292 0.003 -0.001 0.115 H4 C2 #3 H6 5 1 5 0 107.914 -0.922 0.002 -0.001 0.115 H6 C2 #3 H4 5 1 5 0 107.914 -0.922 0.002 -0.001 0.115 H5 C2 #3 H6 5 1 5 0 107.770 -1.066 0.003 -0.001 0.115 H6 C2 #3 H5 5 1 5 0 107.770 -1.066 0.002 -0.001 0.115 C1 C3 #4 O1 1 3 7 0 121.080 -3.330 0.056 -0.072 0.154 O1 C3 #4 C1 7 3 1 0 121.080 -3.330 0.008 -0.056 0.856 C1 C3 #4 N2 1 3 10 0 116.421 3.686 0.056 0.115 0.223 N2 C3 #4 C1 10 3 1 0 116.421 3.686 0.010 0.071 0.732 O1 C3 #4 N2 7 3 10 0 122.499 -4.653 0.008 -0.071 0.771 N2 C3 #4 O1 10 3 7 0 122.499 -4.653 0.010 -0.043 0.353 C3 N2 #6 C4 3 10 1 0 121.345 1.745 0.010 0.016 0.340 C4 N2 #6 C3 1 10 3 0 121.345 1.745 0.030 -0.003 -0.021 C3 N2 #6 H8 3 10 28 0 116.220 -4.057 0.010 -0.015 0.137 H8 N2 #6 C3 28 10 3 0 116.220 -4.057 0.009 -0.006 0.066 C4 N2 #6 H8 1 10 28 0 113.052 -7.014 0.030 -0.082 0.155 H8 N2 #6 C4 28 10 1 0 113.052 -7.014 0.009 0.008 -0.051 N2 C4 #7 C5 10 1 3 0 107.528 4.873 0.030 0.071 0.195 C5 C4 #7 N2 3 1 10 0 107.528 4.873 0.036 0.017 0.038 N2 C4 #7 H9 10 1 5 0 107.946 0.300 0.030 0.006 0.261 H9 C4 #7 N2 5 1 10 0 107.946 0.300 0.001 0.000 0.043 N2 C4 #7 H10 10 1 5 0 112.122 4.476 0.030 0.088 0.261 H10 C4 #7 N2 5 1 10 0 112.122 4.476 0.000 0.000 0.043 C5 C4 #7 H9 3 1 5 0 109.044 0.659 0.036 0.009 0.157 H9 C4 #7 C5 5 1 3 0 109.044 0.659 0.001 0.000 0.115 C5 C4 #7 H10 3 1 5 0 110.677 2.292 0.036 0.033 0.157 H10 C4 #7 C5 5 1 3 0 110.677 2.292 0.000 0.000 0.115 H9 C4 #7 H10 5 1 5 0 109.432 0.596 0.001 0.000 0.115 H10 C4 #7 H9 5 1 5 0 109.432 0.596 0.000 0.000 0.115 C4 C5 #8 O2 1 3 7 0 122.030 -2.380 0.036 -0.033 0.154 O2 C5 #8 C4 7 3 1 0 122.030 -2.380 0.006 -0.029 0.856 C4 C5 #8 N3 1 3 10 0 113.561 0.826 0.036 0.017 0.223 N3 C5 #8 C4 10 3 1 0 113.561 0.826 0.019 0.028 0.732 O2 C5 #8 N3 7 3 10 0 123.905 -3.247 0.006 -0.036 0.771 N3 C5 #8 O2 10 3 7 0 123.905 -3.247 0.019 -0.054 0.353 C5 N3 #10 C6 3 10 1 0 115.908 -3.692 0.019 -0.059 0.340 C6 N3 #10 C5 1 10 3 0 115.908 -3.692 0.035 0.007 -0.021 C5 N3 #10 H11 3 10 28 0 114.945 -5.332 0.019 -0.034 0.137 H11 N3 #10 C5 28 10 3 0 114.945 -5.332 0.001 0.000 0.066 C6 N3 #10 H11 1 10 28 0 112.264 -7.802 0.035 -0.107 0.155 H11 N3 #10 C6 28 10 1 0 112.264 -7.802 0.001 0.001 -0.051 N3 C6 #11 C7 10 1 41 0 110.050 -0.911 0.035 -0.024 0.300 C7 C6 #11 N3 41 1 10 0 110.050 -0.911 0.025 -0.017 0.300 N3 C6 #11 H12 10 1 5 0 110.214 2.568 0.035 0.059 0.261 H12 C6 #11 N3 5 1 10 0 110.214 2.568 0.001 0.000 0.043 N3 C6 #11 H13 10 1 5 0 107.317 -0.329 0.035 -0.008 0.261 H13 C6 #11 N3 5 1 10 0 107.317 -0.329 0.001 0.000 0.043 C7 C6 #11 H12 41 1 5 0 110.023 1.119 0.025 0.008 0.118 H12 C6 #11 C7 5 1 41 0 110.023 1.119 0.001 0.000 0.093 C7 C6 #11 H13 41 1 5 0 110.131 1.227 0.025 0.009 0.118 H13 C6 #11 C7 5 1 41 0 110.131 1.227 0.001 0.000 0.093 H12 C6 #11 H13 5 1 5 0 109.061 0.225 0.001 0.000 0.115 H13 C6 #11 H12 5 1 5 0 109.061 0.225 0.001 0.000 0.115 C6 C7 #12 O3 1 41 32 0 118.925 4.236 0.025 0.132 0.503 O3 C7 #12 C6 32 41 1 0 118.925 4.236 0.014 0.144 0.943 C6 C7 #12 O4 1 41 32 0 117.938 3.249 0.025 0.101 0.503 O4 C7 #12 C6 32 41 1 0 117.938 3.249 0.010 0.079 0.943 O3 C7 #12 O4 32 41 32 0 121.401 -9.199 0.014 -0.216 0.652 O4 C7 #12 O3 32 41 32 0 121.401 -9.199 0.010 -0.156 0.652 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0596 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C3 O1 N2 #6 1 3 7 10 0.075 0.000 0.129 C1 C3 N2 O1 #5 1 3 10 7 -0.072 0.000 0.129 O1 C3 N2 C1 #2 7 3 10 1 0.076 0.000 0.129 C3 N2 C4 H8 #22 3 10 1 28 31.654 -0.439 -0.020 C3 N2 H8 C4 #7 3 10 28 1 -29.974 -0.394 -0.020 C4 N2 H8 C3 #4 1 10 28 3 29.149 -0.373 -0.020 C4 C5 O2 N3 #10 1 3 7 10 -7.195 0.146 0.129 C4 C5 N3 O2 #9 1 3 10 7 6.652 0.125 0.129 O2 C5 N3 C4 #7 7 3 10 1 -7.351 0.153 0.129 C5 N3 C6 H11 #25 3 10 1 28 -40.986 -0.737 -0.020 C5 N3 H11 C6 #11 3 10 28 1 40.591 -0.722 -0.020 C6 N3 H11 C5 #8 1 10 28 3 -39.605 -0.688 -0.020 C6 C7 O3 O4 #14 1 41 32 32 -13.032 0.663 0.178 C6 C7 O4 O3 #13 1 41 32 32 12.909 0.650 0.178 O3 C7 O4 C6 #11 32 41 32 1 -13.370 0.697 0.178 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9176 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #3 H4 34 1 1 5 0 178.879 0.000 0.692 -0.530 0.278 N1 C1 #2 C2 #3 H5 34 1 1 5 0 58.954 0.136 0.692 -0.530 0.278 N1 C1 #2 C2 #3 H6 34 1 1 5 0 -61.404 0.103 0.692 -0.530 0.278 N1 C1 #2 C3 #4 O1 34 1 3 7 0 107.750 0.723 0.000 0.400 0.400 N1 C1 #2 C3 #4 N2 34 1 3 10 0 -72.166 0.392 0.000 0.400 0.300 C1 C3 #4 N2 #6 C4 1 3 10 1 0 174.650 0.065 0.647 6.159 0.507 C1 C3 #4 N2 #6 H8 1 3 10 28 0 30.452 1.872 -0.294 5.805 1.342 C2 C1 #2 N1 #1 H1 1 1 34 36 0 -69.000 0.010 0.000 0.000 0.187 C2 C1 #2 N1 #1 H2 1 1 34 36 0 58.281 0.000 0.000 0.000 0.187 C2 C1 #2 N1 #1 H3 1 1 34 36 0 -175.992 0.002 0.000 0.000 0.187 C2 C1 #2 C3 #4 O1 1 1 3 7 0 -129.016 0.544 0.825 0.139 0.325 C2 C1 #2 C3 #4 N2 1 1 3 10 0 51.068 -0.007 -0.927 1.112 1.388 C3 C1 #2 N1 #1 H1 3 1 34 36 0 56.271 0.002 0.000 0.000 0.250 C3 C1 #2 N1 #1 H2 3 1 34 36 0 -176.448 0.002 0.000 0.000 0.250 C3 C1 #2 N1 #1 H3 3 1 34 36 0 -50.721 0.014 0.000 0.000 0.250 C3 C1 #2 C2 #3 H4 3 1 1 5 0 53.079 -0.168 -0.256 0.058 0.000 C3 C1 #2 C2 #3 H5 3 1 1 5 0 -66.846 -0.129 -0.256 0.058 0.000 C3 C1 #2 C2 #3 H6 3 1 1 5 0 172.795 0.000 -0.256 0.058 0.000 C3 N2 #6 C4 #7 C5 3 10 1 3 0 -106.588 0.102 3.100 -2.529 1.494 C3 N2 #6 C4 #7 H9 3 10 1 5 0 135.897 0.382 -2.099 1.363 0.021 C3 N2 #6 C4 #7 H10 3 10 1 5 0 15.290 -1.949 -2.099 1.363 0.021 O1 C3 #4 C1 #2 H7 7 3 1 5 0 -8.785 0.914 0.659 -1.407 0.308 O1 C3 #4 N2 #6 C4 7 3 10 1 0 -5.265 -0.410 -0.319 6.294 -0.147 O1 C3 #4 N2 #6 H8 7 3 10 28 0 -149.463 1.150 1.435 4.975 -0.454 N2 C3 #4 C1 #2 H7 10 3 1 5 0 171.299 0.018 -0.412 0.693 0.087 N2 C4 #7 C5 #8 O2 10 1 3 7 0 -99.590 4.425 0.338 2.772 2.145 N2 C4 #7 C5 #8 N3 10 1 3 10 0 72.557 0.543 0.548 0.000 1.795 C4 C5 #8 N3 #10 C6 1 3 10 1 0 -126.095 4.649 0.647 6.159 0.507 C4 C5 #8 N3 #10 H11 1 3 10 28 0 7.573 1.098 -0.294 5.805 1.342 C5 C4 #7 N2 #6 H8 3 1 10 28 0 38.639 0.293 0.079 0.280 0.402 C5 N3 #10 C6 #11 C7 3 10 1 41 0 78.470 0.216 0.000 0.000 1.000 C5 N3 #10 C6 #11 H12 3 10 1 5 0 -43.049 -1.177 -2.099 1.363 0.021 C5 N3 #10 C6 #11 H13 3 10 1 5 0 -161.692 0.086 -2.099 1.363 0.021 O2 C5 #8 C4 #7 H9 7 3 1 5 0 17.209 0.771 0.659 -1.407 0.308 O2 C5 #8 C4 #7 H10 7 3 1 5 0 137.637 -0.306 0.659 -1.407 0.308 O2 C5 #8 N3 #10 C6 7 3 10 1 0 45.882 2.954 -0.319 6.294 -0.147 O2 C5 #8 N3 #10 H11 7 3 10 28 0 179.550 0.000 1.435 4.975 -0.454 N3 C5 #8 C4 #7 H9 10 3 1 5 0 -170.645 0.021 -0.412 0.693 0.087 N3 C5 #8 C4 #7 H10 10 3 1 5 0 -50.216 0.077 -0.412 0.693 0.087 N3 C6 #11 C7 #12 O3 10 1 41 32 0 -75.650 0.563 0.000 0.600 0.000 N3 C6 #11 C7 #12 O4 10 1 41 32 0 89.563 0.600 0.000 0.600 0.000 C7 C6 #11 N3 #10 H11 41 1 10 28 0 -56.400 0.003 0.000 0.000 0.300 O3 C7 #12 C6 #11 H12 32 41 1 5 0 45.983 -0.014 0.000 0.000 -0.106 O3 C7 #12 C6 #11 H13 32 41 1 5 0 166.234 -0.013 0.000 0.000 -0.106 O4 C7 #12 C6 #11 H12 32 41 1 5 0 -148.804 -0.056 0.000 0.000 -0.106 O4 C7 #12 C6 #11 H13 32 41 1 5 0 -28.554 -0.057 0.000 0.000 -0.106 H1 N1 #1 C1 #2 H7 36 34 1 5 0 173.798 0.007 0.000 0.000 0.259 H2 N1 #1 C1 #2 H7 36 34 1 5 0 -58.922 0.000 0.000 0.000 0.259 H3 N1 #1 C1 #2 H7 36 34 1 5 0 66.805 0.008 0.000 0.000 0.259 H4 C2 #3 C1 #2 H7 5 1 1 5 0 -66.136 -0.952 0.284 -1.386 0.314 H5 C2 #3 C1 #2 H7 5 1 1 5 0 173.939 -0.007 0.284 -1.386 0.314 H6 C2 #3 C1 #2 H7 5 1 1 5 0 53.580 -0.662 0.284 -1.386 0.314 H8 N2 #6 C4 #7 H9 28 10 1 5 0 -78.876 -0.306 -0.616 0.000 0.274 H8 N2 #6 C4 #7 H10 28 10 1 5 0 160.516 0.048 -0.616 0.000 0.274 H11 N3 #10 C6 #11 H12 28 10 1 5 0 -177.919 0.001 -0.616 0.000 0.274 H11 N3 #10 C6 #11 H13 28 10 1 5 0 63.439 -0.444 -0.616 0.000 0.274 TOTAL TORSION STRAIN ENERGY = 16.1374 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -49.522 27.874 61.387 -33.513 -93.533 16.137 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #5 N1 #1 3.385 -0.032 0.225 -0.257 35.251 3.717 0.070 O1 #5 C2 #3 3.545 -0.057 0.134 -0.191 0.000 3.747 0.067 N2 #6 N1 #1 3.140 0.366 0.945 -0.580 48.619 3.890 0.072 N2 #6 C2 #3 2.969 0.934 1.770 -0.836 0.000 3.914 0.070 C4 #7 N1 #1 4.461 -0.046 0.013 -0.059 -22.674 3.914 0.070 C4 #7 C1 #2 3.868 -0.067 0.085 -0.153 12.948 3.938 0.068 C4 #7 C2 #3 4.391 -0.050 0.016 -0.066 0.000 3.938 0.068 C4 #7 O1 #5 2.813 1.022 1.874 -0.852 -17.905 3.747 0.067 C5 #8 C3 #4 3.388 0.104 0.493 -0.389 23.451 3.984 0.068 C5 #8 O1 #5 3.732 -0.065 0.076 -0.142 -28.480 3.776 0.066 O2 #9 N2 #6 3.223 0.051 0.405 -0.354 31.663 3.717 0.070 N3 #10 N1 #1 4.508 -0.044 0.010 -0.055 45.367 3.890 0.072 N3 #10 C3 #4 3.455 0.025 0.352 -0.327 -39.360 3.938 0.070 N3 #10 O1 #5 3.552 -0.064 0.124 -0.188 38.365 3.717 0.070 N3 #10 N2 #6 2.980 0.844 1.656 -0.812 43.821 3.890 0.072 C6 #11 N1 #1 4.235 -0.058 0.025 -0.083 -12.831 3.914 0.070 C6 #11 C3 #4 4.063 -0.066 0.049 -0.115 8.916 3.961 0.068 C6 #11 N2 #6 3.684 -0.057 0.150 -0.208 -12.604 3.914 0.070 C6 #11 C4 #7 3.588 -0.032 0.217 -0.249 4.798 3.938 0.068 C6 #11 O2 #9 2.878 0.746 1.481 -0.735 -9.409 3.747 0.067 C7 #12 N1 #1 2.831 1.832 3.009 -1.178 -89.084 3.938 0.070 C7 #12 C1 #2 3.669 -0.046 0.177 -0.223 45.625 3.961 0.068 C7 #12 C3 #4 3.406 0.088 0.463 -0.376 49.529 3.984 0.068 C7 #12 O1 #5 3.983 -0.060 0.033 -0.093 -42.526 3.776 0.066 C7 #12 N2 #6 3.278 0.189 0.648 -0.459 -66.002 3.938 0.070 C7 #12 C4 #7 3.801 -0.063 0.114 -0.177 28.207 3.961 0.068 C7 #12 C5 #8 3.114 0.588 1.258 -0.670 40.581 3.984 0.068 C7 #12 O2 #9 3.645 -0.063 0.103 -0.165 -46.416 3.776 0.066 O3 #13 N1 #1 2.496 4.457 6.502 -2.045 100.126 3.767 0.072 O3 #13 C1 #2 3.315 0.034 0.367 -0.333 -50.094 3.795 0.069 O3 #13 C2 #3 3.987 -0.063 0.036 -0.100 0.000 3.795 0.069 O3 #13 C3 #4 3.260 0.096 0.480 -0.385 -51.371 3.823 0.068 O3 #13 N2 #6 2.857 0.965 1.830 -0.864 75.053 3.767 0.072 O3 #13 C4 #7 3.638 -0.064 0.118 -0.182 -29.265 3.795 0.069 O3 #13 C5 #8 3.167 0.205 0.669 -0.464 -52.853 3.823 0.068 O3 #13 O2 #9 3.477 -0.075 0.102 -0.176 48.296 3.559 0.076 O3 #13 N3 #10 3.073 0.299 0.840 -0.541 52.397 3.767 0.072 O4 #14 N1 #1 2.502 4.364 6.380 -2.017 99.911 3.767 0.072 O4 #14 C1 #2 3.455 -0.031 0.223 -0.254 -48.086 3.795 0.069 O4 #14 C3 #4 3.451 -0.021 0.245 -0.266 -48.573 3.823 0.068 O4 #14 O1 #5 3.818 -0.065 0.031 -0.096 44.042 3.559 0.076 O4 #14 N2 #6 3.811 -0.072 0.062 -0.134 56.517 3.767 0.072 O4 #14 C5 #8 4.052 -0.061 0.032 -0.093 -41.452 3.823 0.068 O4 #14 N3 #10 3.176 0.141 0.579 -0.437 50.723 3.767 0.072 H1 #15 C2 #3 2.745 0.076 0.285 -0.209 0.000 3.276 0.033 H1 #15 C3 #4 2.747 0.088 0.303 -0.215 22.795 3.299 0.033 H1 #15 C7 #12 2.272 1.377 2.104 -0.727 58.309 3.299 0.033 H1 #15 O3 #13 1.574 1.805 2.526 -0.721 -82.829 2.494 0.019 H1 #15 O4 #14 2.411 -0.018 0.029 -0.047 -54.638 2.494 0.019 H2 #16 C2 #3 2.742 0.078 0.288 -0.210 0.000 3.276 0.033 H2 #16 C3 #4 3.461 -0.030 0.018 -0.048 18.164 3.299 0.033 H2 #16 C7 #12 3.550 -0.028 0.013 -0.040 37.603 3.299 0.033 H3 #17 C2 #3 3.374 -0.032 0.023 -0.055 0.000 3.276 0.033 H3 #17 C3 #4 2.711 0.118 0.352 -0.235 23.100 3.299 0.033 H3 #17 C7 #12 2.301 1.202 1.872 -0.670 57.581 3.299 0.033 H3 #17 O3 #13 2.474 -0.019 0.021 -0.039 -53.288 2.494 0.019 H3 #17 O4 #14 1.595 1.599 2.260 -0.662 -81.734 2.494 0.019 H4 #18 N1 #1 3.395 -0.027 0.055 -0.081 0.000 3.563 0.030 H4 #18 C3 #4 2.749 0.380 0.714 -0.334 0.000 3.633 0.027 H4 #18 O1 #5 3.541 -0.030 0.013 -0.044 0.000 3.280 0.036 H4 #18 N2 #6 3.165 0.001 0.129 -0.129 0.000 3.563 0.030 H5 #19 N1 #1 2.698 0.407 0.768 -0.360 0.000 3.563 0.030 H5 #19 C3 #4 2.876 0.195 0.445 -0.250 0.000 3.633 0.027 H5 #19 N2 #6 2.777 0.270 0.569 -0.299 0.000 3.563 0.030 H5 #19 O3 #13 3.560 -0.031 0.017 -0.048 0.000 3.368 0.034 H5 #19 H1 #15 2.575 -0.013 0.058 -0.072 0.000 2.792 0.021 H6 #20 N1 #1 2.702 0.399 0.755 -0.356 0.000 3.563 0.030 H6 #20 C3 #4 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027 H6 #20 H2 #16 2.591 -0.015 0.054 -0.069 0.000 2.792 0.021 H7 #21 O1 #5 2.518 0.410 0.811 -0.401 0.000 3.280 0.036 H7 #21 N2 #6 3.373 -0.026 0.059 -0.085 0.000 3.563 0.030 H7 #21 H2 #16 2.463 0.004 0.100 -0.096 0.000 2.792 0.021 H7 #21 H3 #17 2.439 0.010 0.112 -0.102 0.000 2.792 0.021 H7 #21 H4 #18 2.532 0.030 0.152 -0.122 0.000 2.970 0.022 H7 #21 H5 #19 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022 H7 #21 H6 #20 2.455 0.068 0.217 -0.149 0.000 2.970 0.022 H8 #22 N1 #1 2.857 0.011 0.172 -0.161 -36.052 3.252 0.035 H8 #22 C1 #2 2.631 0.183 0.457 -0.274 19.383 3.276 0.033 H8 #22 C2 #3 2.939 -0.006 0.128 -0.134 0.000 3.276 0.033 H8 #22 C5 #8 2.506 0.429 0.817 -0.388 20.510 3.299 0.033 H8 #22 C6 #11 3.437 -0.030 0.018 -0.048 6.839 3.276 0.033 H8 #22 C7 #12 2.842 0.032 0.205 -0.173 38.485 3.299 0.033 H8 #22 O3 #13 2.091 0.042 0.160 -0.117 -51.641 2.494 0.019 H8 #22 H1 #15 2.283 0.011 0.115 -0.104 23.698 2.614 0.022 H8 #22 H5 #19 2.445 0.009 0.109 -0.100 0.000 2.792 0.021 H9 #23 C3 #4 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027 H9 #23 O2 #9 2.555 0.331 0.696 -0.365 0.000 3.280 0.036 H9 #23 N3 #10 3.352 -0.024 0.064 -0.089 0.000 3.563 0.030 H9 #23 H8 #22 2.540 -0.009 0.069 -0.078 0.000 2.792 0.021 H10 #24 C3 #4 2.617 0.705 1.163 -0.458 0.000 3.633 0.027 H10 #24 O1 #5 2.441 0.624 1.114 -0.490 0.000 3.280 0.036 H10 #24 O2 #9 3.207 -0.036 0.048 -0.084 0.000 3.280 0.036 H10 #24 N3 #10 2.663 0.483 0.875 -0.391 0.000 3.563 0.030 H11 #25 C3 #4 2.944 -0.003 0.135 -0.138 23.353 3.299 0.033 H11 #25 C4 #7 2.478 0.459 0.862 -0.403 13.161 3.276 0.033 H11 #25 C7 #12 2.671 0.157 0.414 -0.258 30.678 3.299 0.033 H11 #25 H10 #24 2.363 0.037 0.162 -0.125 0.000 2.792 0.021 H12 #26 C5 #8 2.602 0.753 1.228 -0.475 0.000 3.633 0.027 H12 #26 O2 #9 2.551 0.338 0.707 -0.369 0.000 3.280 0.036 H12 #26 O3 #13 2.663 0.249 0.566 -0.317 0.000 3.368 0.034 H12 #26 O4 #14 3.251 -0.033 0.054 -0.087 0.000 3.368 0.034 H13 #27 C5 #8 3.301 -0.012 0.091 -0.102 0.000 3.633 0.027 H13 #27 O3 #13 3.304 -0.034 0.044 -0.078 0.000 3.368 0.034 H13 #27 O4 #14 2.564 0.439 0.842 -0.403 0.000 3.368 0.034 H13 #27 H11 #25 2.420 0.016 0.123 -0.107 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CALCIUM MALONATE DIHYDRATE (NEUTRON STUDY) 981051406 New Structure Name/Conformational Index: CAMALD03 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CO2M C2 #2 CR C3 #3 CO2M O1 #4 O2CM O2 #5 O2CM O3 #6 O2CM O4 #7 O2CM H21 #8 HC H22 #9 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 41 C2 #2 1 C3 #3 41 O1 #4 32 O2 #5 32 O3 #6 32 O4 #7 32 H21 #8 5 H22 #9 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O1 #4 -0.500 O2 #5 -0.500 O3 #6 -0.500 O4 #7 -0.500 H21 #8 0.000 H22 #9 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.906 C2 #2 -0.212 C3 #3 0.906 O1 #4 -0.900 O2 #5 -0.900 O3 #6 -0.900 O4 #7 -0.900 H21 #8 0.000 H22 #9 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 36.83909 Bond Stretching 0.31361 Angle Bending 1.99835 Out-of-Plane Bending 1.63450 Stretch-Bend -0.20054 Bond Torsion Rotatable Bonds 1.47794 Ring Bonds 0.00000 Total Torsion 1.47794 Nonbonded vdW Repulsion 7.68541 vdW Attraction -4.64129 Net vdW 3.04411 Electrostatic 28.57112 RMS gradient = 3.42E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 41 1 0 1.507 1.510 -0.003 0.003 3.830 C1 #1 O1 #4 41 32 0 1.274 1.261 0.013 0.120 9.756 C1 #1 O2 #5 41 32 0 1.268 1.261 0.007 0.031 9.756 C2 #2 C3 #3 1 41 0 1.507 1.510 -0.003 0.003 3.830 C2 #2 H21 #8 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #2 H22 #9 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #3 O3 #6 41 32 0 1.274 1.261 0.013 0.119 9.756 C3 #3 O4 #7 41 32 0 1.268 1.261 0.007 0.031 9.756 TOTAL BOND STRAIN ENERGY = 0.3136 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 41 32 0 115.267 114.689 0.578 0.009 1.209 C2 C1 #1 O2 1 41 32 0 117.525 114.689 2.836 0.209 1.209 O1 C1 #1 O2 32 41 32 0 126.504 130.600 -4.096 0.447 1.181 C1 C2 #2 C3 41 1 41 0 110.292 105.400 4.892 0.548 1.082 C1 C2 #2 H21 41 1 5 0 110.881 108.904 1.977 0.044 0.525 C1 C2 #2 H22 41 1 5 0 108.810 108.904 -0.094 0.000 0.525 C3 C2 #2 H21 41 1 5 0 108.811 108.904 -0.093 0.000 0.525 C3 C2 #2 H22 41 1 5 0 110.887 108.904 1.983 0.045 0.525 H21 C2 #2 H22 5 1 5 0 107.120 108.836 -1.716 0.034 0.516 C2 C3 #3 O3 1 41 32 0 115.262 114.689 0.573 0.009 1.209 C2 C3 #3 O4 1 41 32 0 117.523 114.689 2.834 0.209 1.209 O3 C3 #3 O4 32 41 32 0 126.511 130.600 -4.089 0.445 1.181 TOTAL ANGLE STRAIN ENERGY = 1.9984 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 41 32 0 115.267 0.578 -0.003 -0.003 0.503 O1 C1 #1 C2 32 41 1 0 115.267 0.578 0.013 0.018 0.943 C2 C1 #1 O2 1 41 32 0 117.525 2.836 -0.003 -0.012 0.503 O2 C1 #1 C2 32 41 1 0 117.525 2.836 0.007 0.045 0.943 O1 C1 #1 O2 32 41 32 0 126.504 -4.096 0.013 -0.089 0.652 O2 C1 #1 O1 32 41 32 0 126.504 -4.096 0.007 -0.045 0.652 C1 C2 #2 C3 41 1 41 0 110.292 4.892 -0.003 -0.013 0.300 C3 C2 #2 C1 41 1 41 0 110.292 4.892 -0.003 -0.013 0.300 C1 C2 #2 H21 41 1 5 0 110.881 1.977 -0.003 -0.002 0.118 H21 C2 #2 C1 5 1 41 0 110.881 1.977 0.003 0.001 0.093 C1 C2 #2 H22 41 1 5 0 108.810 -0.094 -0.003 0.000 0.118 H22 C2 #2 C1 5 1 41 0 108.810 -0.094 0.003 0.000 0.093 C3 C2 #2 H21 41 1 5 0 108.811 -0.093 -0.003 0.000 0.118 H21 C2 #2 C3 5 1 41 0 108.811 -0.093 0.003 0.000 0.093 C3 C2 #2 H22 41 1 5 0 110.887 1.983 -0.003 -0.002 0.118 H22 C2 #2 C3 5 1 41 0 110.887 1.983 0.003 0.001 0.093 H21 C2 #2 H22 5 1 5 0 107.120 -1.716 0.003 -0.002 0.115 H22 C2 #2 H21 5 1 5 0 107.120 -1.716 0.003 -0.002 0.115 C2 C3 #3 O3 1 41 32 0 115.262 0.573 -0.003 -0.003 0.503 O3 C3 #3 C2 32 41 1 0 115.262 0.573 0.013 0.018 0.943 C2 C3 #3 O4 1 41 32 0 117.523 2.834 -0.003 -0.012 0.503 O4 C3 #3 C2 32 41 1 0 117.523 2.834 0.007 0.045 0.943 O3 C3 #3 O4 32 41 32 0 126.511 -4.089 0.013 -0.088 0.652 O4 C3 #3 O3 32 41 32 0 126.511 -4.089 0.007 -0.045 0.652 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2005 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 O1 O2 #5 1 41 32 32 -7.957 0.247 0.178 C2 C1 O2 O1 #4 1 41 32 32 8.116 0.257 0.178 O1 C1 O2 C2 #2 32 41 32 1 -8.960 0.313 0.178 C2 C3 O3 O4 #7 1 41 32 32 -7.956 0.247 0.178 C2 C3 O4 O3 #6 1 41 32 32 8.114 0.257 0.178 O3 C3 O4 C2 #2 32 41 32 1 -8.960 0.313 0.178 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.6345 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 O3 41 1 41 32 0 120.868 0.442 0.000 0.600 0.000 C1 C2 #2 C3 #3 O4 41 1 41 32 0 -68.111 0.517 0.000 0.600 0.000 C3 C2 #2 C1 #1 O1 41 1 41 32 0 120.866 0.442 0.000 0.600 0.000 C3 C2 #2 C1 #1 O2 41 1 41 32 0 -68.115 0.517 0.000 0.600 0.000 O1 C1 #1 C2 #2 H21 32 41 1 5 0 0.269 -0.106 0.000 0.000 -0.106 O1 C1 #1 C2 #2 H22 32 41 1 5 0 -117.297 -0.105 0.000 0.000 -0.106 O2 C1 #1 C2 #2 H21 32 41 1 5 0 171.288 -0.005 0.000 0.000 -0.106 O2 C1 #1 C2 #2 H22 32 41 1 5 0 53.722 -0.003 0.000 0.000 -0.106 O3 C3 #3 C2 #2 H21 32 41 1 5 0 -117.302 -0.105 0.000 0.000 -0.106 O3 C3 #3 C2 #2 H22 32 41 1 5 0 0.268 -0.106 0.000 0.000 -0.106 O4 C3 #3 C2 #2 H21 32 41 1 5 0 53.719 -0.003 0.000 0.000 -0.106 O4 C3 #3 C2 #2 H22 32 41 1 5 0 171.289 -0.005 0.000 0.000 -0.106 TOTAL TORSION STRAIN ENERGY = 1.4779 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 33.093 3.044 7.685 -4.641 28.571 1.478 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 C3 #3 3.408 -0.004 0.285 -0.289 -58.726 3.823 0.068 O2 #5 C3 #3 2.986 0.600 1.278 -0.679 -66.900 3.823 0.068 O3 #6 C1 #1 3.408 -0.004 0.285 -0.289 -58.727 3.823 0.068 O3 #6 O2 #5 3.601 -0.076 0.082 -0.158 73.676 3.620 0.076 O4 #7 C1 #1 2.986 0.600 1.278 -0.679 -66.901 3.823 0.068 O4 #7 O1 #4 3.601 -0.076 0.082 -0.158 73.676 3.620 0.076 O4 #7 O2 #5 3.617 -0.076 0.077 -0.153 73.345 3.620 0.076 H21 #8 O1 #4 2.445 0.808 1.355 -0.547 0.000 3.368 0.034 H21 #8 O2 #5 3.279 -0.034 0.048 -0.082 0.000 3.368 0.034 H21 #8 O3 #6 3.046 -0.012 0.121 -0.133 0.000 3.368 0.034 H21 #8 O4 #7 2.635 0.295 0.633 -0.339 0.000 3.368 0.034 H22 #9 O1 #4 3.046 -0.012 0.121 -0.133 0.000 3.368 0.034 H22 #9 O2 #5 2.635 0.295 0.633 -0.339 0.000 3.368 0.034 H22 #9 O3 #6 2.444 0.808 1.355 -0.547 0.000 3.368 0.034 H22 #9 O4 #7 3.279 -0.034 0.048 -0.082 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 7BETA-(2-(2-AMINOTHIAZOL-4-YL)-(Z)-2-METHOXYIMINOACETAMIDO) 981051406 New Structure Name/Conformational Index: CEFMEN RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON O OR S 1 PI PAIR ON SP2-N 9 SUBRING 1 has 6 PI electrons RING 3 HAS 1 SUBRINGS PI PAIR ON SP2-N 14 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 STHI S3 #3 S O1 #4 O=CN O2 #5 O=CO O3 #6 OC=O O4 #7 O=CN O5 #8 OR N1 #9 NC=O N2 #10 NC=O N3 #11 N=C N4 #12 N5B N5 #13 NC=N N6 #14 NPYL N7 #15 N5A N8 #16 N5B N9 #17 N5B C1 #18 CR C2 #19 C=C C3 #20 C=C C4 #21 CR4R C5 #22 CR4R C6 #23 C=ON C7 #24 COO C8 #25 C=ON C9 #26 C=N C10 #27 CR C11 #28 C5B C12 #29 C5A C13 #30 C5A C14 #31 CR C15 #32 C5A C16 #33 CR H11 #34 HC H12 #35 HC H31 #36 HOCO H41 #37 HC H51 #38 HC H21 #39 HNCO H103 #40 HC H121 #41 HC H510 #42 HNCN H520 #43 HNCN H141 #44 HC H142 #45 HC H1 #46 HC H2 #47 HC H4 #48 HC H5 #49 HC H6 #50 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 44 S3 #3 15 O1 #4 7 O2 #5 7 O3 #6 6 O4 #7 7 O5 #8 6 N1 #9 10 N2 #10 10 N3 #11 9 N4 #12 66 N5 #13 40 N6 #14 39 N7 #15 65 N8 #16 66 N9 #17 66 C1 #18 1 C2 #19 2 C3 #20 2 C4 #21 20 C5 #22 20 C6 #23 3 C7 #24 3 C8 #25 3 C9 #26 3 C10 #27 1 C11 #28 64 C12 #29 63 C13 #30 63 C14 #31 1 C15 #32 63 C16 #33 1 H11 #34 5 H12 #35 5 H31 #36 24 H41 #37 5 H51 #38 5 H21 #39 28 H103 #40 5 H121 #41 5 H510 #42 28 H520 #43 28 H141 #44 5 H142 #45 5 H1 #46 5 H2 #47 5 H4 #48 5 H5 #49 5 H6 #50 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 O1 #4 0.000 O2 #5 0.000 O3 #6 0.000 O4 #7 0.000 O5 #8 0.000 N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 N4 #12 0.000 N5 #13 0.000 N6 #14 0.000 N7 #15 0.000 N8 #16 0.000 N9 #17 0.000 C1 #18 0.000 C2 #19 0.000 C3 #20 0.000 C4 #21 0.000 C5 #22 0.000 C6 #23 0.000 C7 #24 0.000 C8 #25 0.000 C9 #26 0.000 C10 #27 0.000 C11 #28 0.000 C12 #29 0.000 C13 #30 0.000 C14 #31 0.000 C15 #32 0.000 C16 #33 0.000 H11 #34 0.000 H12 #35 0.000 H31 #36 0.000 H41 #37 0.000 H51 #38 0.000 H21 #39 0.000 H103 #40 0.000 H121 #41 0.000 H510 #42 0.000 H520 #43 0.000 H141 #44 0.000 H142 #45 0.000 H1 #46 0.000 H2 #47 0.000 H4 #48 0.000 H5 #49 0.000 H6 #50 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.447 S2 #2 -0.080 S3 #3 -0.286 O1 #4 -0.570 O2 #5 -0.570 O3 #6 -0.650 O4 #7 -0.570 O5 #8 -0.217 N1 #9 -0.394 N2 #10 -0.655 N3 #11 -0.513 N4 #12 -0.565 N5 #13 -0.884 N6 #14 0.314 N7 #15 -0.418 N8 #16 0.000 N9 #17 -0.338 C1 #18 0.368 C2 #19 -0.276 C3 #20 0.123 C4 #21 0.442 C5 #22 0.278 C6 #23 0.577 C7 #24 0.706 C8 #25 0.630 C9 #26 0.536 C10 #27 0.280 C11 #28 0.141 C12 #29 -0.110 C13 #30 0.462 C14 #31 0.368 C15 #32 0.242 C16 #33 0.256 H11 #34 0.000 H12 #35 0.000 H31 #36 0.500 H41 #37 0.000 H51 #38 0.000 H21 #39 0.370 H103 #40 0.000 H121 #41 0.150 H510 #42 0.400 H520 #43 0.400 H141 #44 0.000 H142 #45 0.000 H1 #46 0.000 H2 #47 0.000 H4 #48 0.000 H5 #49 0.000 H6 #50 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 33.08430 Bond Stretching 4.08445 Angle Bending 27.27323 Out-of-Plane Bending -1.40284 Stretch-Bend 0.25966 Bond Torsion Rotatable Bonds 9.25490 Ring Bonds 6.67907 Total Torsion 15.93397 Nonbonded vdW Repulsion 85.59226 vdW Attraction -56.32363 Net vdW 29.26863 Electrostatic -42.33281 RMS gradient = 4.34E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #18 15 1 0 1.815 1.805 0.010 0.021 2.893 S1 #1 C4 #21 15 20 0 1.817 1.822 -0.005 0.005 2.757 S2 #2 C12 #29 44 63 0 1.714 1.717 -0.003 0.003 3.589 S2 #2 C13 #30 44 63 0 1.713 1.717 -0.004 0.005 3.589 S3 #3 C14 #31 15 1 0 1.823 1.805 0.018 0.067 2.893 S3 #3 C15 #32 15 63 0 1.725 1.733 -0.008 0.019 3.724 O1 #4 C6 #23 7 3 0 1.209 1.222 -0.013 0.170 12.950 O2 #5 C7 #24 7 3 0 1.217 1.222 -0.005 0.021 12.950 O3 #6 C7 #24 6 3 0 1.347 1.355 -0.008 0.029 5.801 O3 #6 H31 #36 6 24 0 0.981 0.981 0.000 0.000 7.403 O4 #7 C8 #25 7 3 0 1.223 1.222 0.001 0.001 12.950 O5 #8 N3 #11 6 9 0 1.400 1.395 0.005 0.009 4.491 O5 #8 C10 #27 6 1 0 1.424 1.418 0.006 0.011 5.047 N1 #9 C3 #20 10 2 0 1.367 1.362 0.005 0.011 6.329 N1 #9 C4 #21 10 20 0 1.451 1.456 -0.005 0.009 4.240 N1 #9 C6 #23 10 3 0 1.356 1.369 -0.013 0.072 5.829 N2 #10 C5 #22 10 20 0 1.484 1.456 0.028 0.219 4.240 N2 #10 C8 #25 10 3 0 1.379 1.369 0.010 0.039 5.829 N2 #10 H21 #39 10 28 0 1.019 1.015 0.004 0.006 6.663 N3 #11 C9 #26 9 3 0 1.305 1.290 0.015 0.166 10.077 N4 #12 C11 #28 66 64 0 1.399 1.369 0.030 0.264 4.456 N4 #12 C13 #30 66 63 0 1.307 1.313 -0.006 0.019 8.326 N5 #13 C13 #30 40 63 0 1.343 1.348 -0.005 0.014 6.733 N5 #13 H510 #42 40 28 0 1.014 1.018 -0.004 0.006 6.576 N5 #13 H520 #43 40 28 0 1.012 1.018 -0.006 0.016 6.576 N6 #14 N7 #15 39 65 0 1.344 1.339 0.005 0.011 5.513 N6 #14 C15 #32 39 63 0 1.364 1.364 0.000 0.000 6.301 N6 #14 C16 #33 39 1 0 1.435 1.445 -0.010 0.041 6.114 N7 #15 N8 #16 65 66 0 1.327 1.323 0.004 0.008 7.243 N8 #16 N9 #17 66 66 0 1.375 1.368 0.007 0.014 3.874 N9 #17 C15 #32 66 63 0 1.312 1.313 -0.001 0.001 8.326 C1 #18 C2 #19 1 2 0 1.517 1.482 0.035 0.367 4.539 C1 #18 H11 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #18 H12 #35 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #19 C3 #20 2 2 0 1.357 1.333 0.024 0.361 9.505 C2 #19 C14 #31 2 1 0 1.518 1.482 0.036 0.398 4.539 C3 #20 C7 #24 2 3 1 1.492 1.468 0.024 0.178 4.565 C4 #21 C5 #22 20 20 0 1.561 1.526 0.035 0.302 3.663 C4 #21 H41 #37 20 5 0 1.096 1.093 0.003 0.003 4.852 C5 #22 C6 #23 20 3 0 1.555 1.530 0.025 0.143 3.298 C5 #22 H51 #38 20 5 0 1.098 1.093 0.005 0.010 4.852 C8 #25 C9 #26 3 3 1 1.532 1.489 0.043 0.547 4.418 C9 #26 C11 #28 3 64 1 1.467 1.431 0.036 0.462 5.288 C10 #27 H103 #40 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #27 H1 #46 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #27 H2 #47 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #28 C12 #29 64 63 0 1.385 1.377 0.008 0.030 7.118 C12 #29 H121 #41 63 5 0 1.081 1.080 0.001 0.000 5.531 C14 #31 H141 #44 1 5 0 1.092 1.093 -0.001 0.000 4.766 C14 #31 H142 #45 1 5 0 1.096 1.093 0.003 0.003 4.766 C16 #33 H4 #48 1 5 0 1.093 1.093 0.000 0.000 4.766 C16 #33 H5 #49 1 5 0 1.093 1.093 0.000 0.000 4.766 C16 #33 H6 #50 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 4.0845 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 1 15 20 0 93.179 94.913 -1.734 0.091 1.366 C12 S2 #2 C13 63 44 63 0 89.708 88.495 1.213 0.063 1.962 C14 S3 #3 C15 1 15 63 0 101.684 98.330 3.354 0.314 1.304 C7 O3 #6 H31 3 6 24 0 102.402 111.948 -9.546 1.242 0.583 N3 O5 #8 C10 9 6 1 0 108.385 106.496 1.889 0.126 1.628 C3 N1 #9 C4 2 10 20 0 125.470 111.544 13.926 4.345 1.132 C3 N1 #9 C6 2 10 3 0 130.389 120.703 9.686 1.918 1.000 C4 N1 #9 C6 20 10 3 4 96.713 93.349 3.364 0.332 1.371 C5 N2 #10 C8 20 10 3 0 121.395 122.540 -1.145 0.027 0.936 C5 N2 #10 H21 20 10 28 0 120.805 123.394 -2.589 0.083 0.555 C8 N2 #10 H21 3 10 28 0 115.994 120.277 -4.283 0.238 0.575 O5 N3 #11 C9 6 9 3 0 112.906 106.872 6.034 1.207 1.579 C11 N4 #12 C13 64 66 63 0 110.980 103.779 7.201 1.302 1.206 C13 N5 #13 H510 63 40 28 0 114.613 116.188 -1.575 0.037 0.670 C13 N5 #13 H520 63 40 28 0 117.329 116.188 1.141 0.019 0.670 H510 N5 #13 H520 28 40 28 0 113.801 109.160 4.641 0.256 0.560 N7 N6 #14 C15 65 39 63 0 109.406 112.087 -2.681 0.206 1.284 N7 N6 #14 C16 65 39 1 0 120.683 118.049 2.634 0.166 1.111 C15 N6 #14 C16 63 39 1 0 129.911 123.380 6.531 0.762 0.854 N6 N7 #15 N8 39 65 66 0 105.128 106.360 -1.232 0.053 1.589 N7 N8 #16 N9 65 66 66 0 111.077 111.306 -0.229 0.002 1.932 N8 N9 #17 C15 66 66 63 0 105.845 106.735 -0.890 0.025 1.406 S1 C1 #18 C2 15 1 2 0 112.870 109.560 3.310 0.253 1.078 S1 C1 #18 H11 15 1 5 0 105.892 109.609 -3.717 0.179 0.576 S1 C1 #18 H12 15 1 5 0 109.242 109.609 -0.367 0.002 0.576 C2 C1 #18 H11 2 1 5 0 110.182 110.292 -0.110 0.000 0.632 C2 C1 #18 H12 2 1 5 0 110.464 110.292 0.172 0.000 0.632 H11 C1 #18 H12 5 1 5 0 107.987 108.836 -0.849 0.008 0.516 C1 C2 #19 C3 1 2 2 0 122.223 122.141 0.082 0.000 0.672 C1 C2 #19 C14 1 2 1 0 114.380 118.043 -3.663 0.227 0.752 C3 C2 #19 C14 2 2 1 0 123.317 122.141 1.176 0.020 0.672 N1 C3 #20 C2 10 2 2 0 121.783 120.828 0.955 0.020 1.003 N1 C3 #20 C7 10 2 3 1 115.481 115.698 -0.217 0.001 1.039 C2 C3 #20 C7 2 2 3 1 122.736 111.297 11.439 1.438 0.545 S1 C4 #21 N1 15 20 10 0 108.602 109.525 -0.923 0.022 1.170 S1 C4 #21 C5 15 20 20 0 117.927 109.793 8.134 1.447 1.058 S1 C4 #21 H41 15 20 5 0 114.190 114.339 -0.149 0.000 0.562 N1 C4 #21 C5 10 20 20 4 86.975 87.497 -0.522 0.009 1.468 N1 C4 #21 H41 10 20 5 0 112.758 112.010 0.748 0.008 0.663 C5 C4 #21 H41 20 20 5 0 113.185 113.940 -0.755 0.007 0.564 N2 C5 #22 C4 10 20 20 0 118.930 113.170 5.760 0.720 1.032 N2 C5 #22 C6 10 20 3 0 116.019 113.988 2.031 0.091 1.016 N2 C5 #22 H51 10 20 5 0 110.318 112.010 -1.692 0.042 0.663 C4 C5 #22 C6 20 20 3 4 84.658 88.961 -4.303 0.637 1.524 C4 C5 #22 H51 20 20 5 0 113.453 113.940 -0.487 0.003 0.564 C6 C5 #22 H51 3 20 5 0 111.284 112.989 -1.705 0.040 0.624 O1 C6 #23 N1 7 3 10 0 133.188 127.152 6.036 0.694 0.907 O1 C6 #23 C5 7 3 20 0 135.925 129.492 6.433 0.618 0.713 N1 C6 #23 C5 10 3 20 4 90.611 92.724 -2.113 0.133 1.338 O2 C7 #24 O3 7 3 6 0 121.517 124.425 -2.908 0.218 1.155 O2 C7 #24 C3 7 3 2 1 126.239 122.623 3.616 0.261 0.936 O3 C7 #24 C3 6 3 2 1 112.137 106.510 5.627 0.622 0.932 O4 C8 #25 N2 7 3 10 0 123.975 127.152 -3.177 0.205 0.907 O4 C8 #25 C9 7 3 3 1 120.981 117.024 3.957 0.307 0.919 N2 C8 #25 C9 10 3 3 1 114.983 110.421 4.562 0.499 1.129 N3 C9 #26 C8 9 3 3 1 122.655 115.704 6.951 1.058 1.050 N3 C9 #26 C11 9 3 64 1 117.231 117.060 0.171 0.001 1.053 C8 C9 #26 C11 3 3 64 2 120.092 118.840 1.252 0.030 0.880 O5 C10 #27 H103 6 1 5 0 110.235 108.577 1.658 0.046 0.781 O5 C10 #27 H1 6 1 5 0 108.387 108.577 -0.190 0.001 0.781 O5 C10 #27 H2 6 1 5 0 110.228 108.577 1.651 0.046 0.781 H103 C10 #27 H1 5 1 5 0 108.849 108.836 0.013 0.000 0.516 H103 C10 #27 H2 5 1 5 0 110.252 108.836 1.416 0.022 0.516 H1 C10 #27 H2 5 1 5 0 108.843 108.836 0.007 0.000 0.516 N4 C11 #28 C9 66 64 3 1 121.232 121.821 -0.589 0.007 0.949 N4 C11 #28 C12 66 64 63 0 113.379 111.621 1.758 0.069 1.038 C9 C11 #28 C12 3 64 63 1 125.385 124.890 0.495 0.004 0.828 S2 C12 #29 C11 44 63 64 0 110.552 108.480 2.072 0.079 0.853 S2 C12 #29 H121 44 63 5 0 120.254 126.141 -5.887 0.311 0.393 C11 C12 #29 H121 64 63 5 0 129.192 131.721 -2.529 0.082 0.577 S2 C13 #30 N4 44 63 66 0 115.368 114.516 0.852 0.014 0.854 S2 C13 #30 N5 44 63 40 0 121.583 125.881 -4.298 0.393 0.943 N4 C13 #30 N5 66 63 40 0 123.040 130.926 -7.886 1.352 0.940 S3 C14 #31 C2 15 1 2 0 112.715 109.560 3.155 0.230 1.078 S3 C14 #31 H141 15 1 5 0 106.906 109.609 -2.703 0.094 0.576 S3 C14 #31 H142 15 1 5 0 107.580 109.609 -2.029 0.053 0.576 C2 C14 #31 H141 2 1 5 0 114.000 110.292 3.708 0.186 0.632 C2 C14 #31 H142 2 1 5 0 108.658 110.292 -1.634 0.037 0.632 H141 C14 #31 H142 5 1 5 0 106.632 108.836 -2.204 0.056 0.516 S3 C15 #32 N6 15 63 39 0 123.904 117.958 5.946 0.790 1.064 S3 C15 #32 N9 15 63 66 0 127.551 124.490 3.061 0.193 0.962 N6 C15 #32 N9 39 63 66 0 108.543 110.865 -2.322 0.122 1.012 N6 C16 #33 H4 39 1 5 0 108.716 106.299 2.417 0.102 0.811 N6 C16 #33 H5 39 1 5 0 108.759 106.299 2.460 0.106 0.811 N6 C16 #33 H6 39 1 5 0 109.622 106.299 3.323 0.192 0.811 H4 C16 #33 H5 5 1 5 0 110.712 108.836 1.876 0.039 0.516 H4 C16 #33 H6 5 1 5 0 109.526 108.836 0.690 0.005 0.516 H5 C16 #33 H6 5 1 5 0 109.485 108.836 0.649 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 27.2732 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 1 15 20 0 93.179 -1.734 0.010 -0.013 0.300 C4 S1 #1 C1 20 15 1 0 93.179 -1.734 -0.005 0.007 0.300 C12 S2 #2 C13 63 44 63 0 89.708 1.213 -0.003 -0.006 0.591 C13 S2 #2 C12 63 44 63 0 89.708 1.213 -0.004 -0.008 0.591 C14 S3 #3 C15 1 15 63 0 101.684 3.354 0.018 0.046 0.300 C15 S3 #3 C14 63 15 1 0 101.684 3.354 -0.008 -0.021 0.300 C7 O3 #6 H31 3 6 24 0 102.402 -9.546 -0.008 0.042 0.215 H31 O3 #6 C7 24 6 3 0 102.402 -9.546 0.000 0.000 0.064 N3 O5 #8 C10 9 6 1 0 108.385 1.889 0.005 0.008 0.300 C10 O5 #8 N3 1 6 9 0 108.385 1.889 0.006 0.008 0.300 C3 N1 #9 C4 2 10 20 0 125.470 13.926 0.005 0.051 0.300 C4 N1 #9 C3 20 10 2 0 125.470 13.926 -0.005 -0.055 0.300 C3 N1 #9 C6 2 10 3 0 130.389 9.686 0.005 0.036 0.300 C6 N1 #9 C3 3 10 2 0 130.389 9.686 -0.013 -0.095 0.300 C4 N1 #9 C6 20 10 3 4 96.713 3.364 -0.005 -0.013 0.300 C6 N1 #9 C4 3 10 20 4 96.713 3.364 -0.013 -0.033 0.300 C5 N2 #10 C8 20 10 3 0 121.395 -1.145 0.028 -0.024 0.300 C8 N2 #10 C5 3 10 20 0 121.395 -1.145 0.010 -0.008 0.300 C5 N2 #10 H21 20 10 28 0 120.805 -2.589 0.028 -0.054 0.300 H21 N2 #10 C5 28 10 20 0 120.805 -2.589 0.004 -0.002 0.100 C8 N2 #10 H21 3 10 28 0 115.994 -4.283 0.010 -0.014 0.137 H21 N2 #10 C8 28 10 3 0 115.994 -4.283 0.004 -0.003 0.066 O5 N3 #11 C9 6 9 3 0 112.906 6.034 0.005 0.024 0.300 C9 N3 #11 O5 3 9 6 0 112.906 6.034 0.015 0.070 0.300 C11 N4 #12 C13 64 66 63 0 110.980 7.201 0.030 -0.092 -0.173 C13 N4 #12 C11 63 66 64 0 110.980 7.201 -0.006 -0.022 0.213 C13 N5 #13 H510 63 40 28 0 114.613 -1.575 -0.005 0.006 0.300 H510 N5 #13 C13 28 40 63 0 114.613 -1.575 -0.004 0.001 0.100 C13 N5 #13 H520 63 40 28 0 117.329 1.141 -0.005 -0.005 0.300 H520 N5 #13 C13 28 40 63 0 117.329 1.141 -0.006 -0.002 0.100 H510 N5 #13 H520 28 40 28 0 113.801 4.641 -0.004 -0.004 0.094 H520 N5 #13 H510 28 40 28 0 113.801 4.641 -0.006 -0.006 0.094 N7 N6 #14 C15 65 39 63 0 109.406 -2.681 0.005 -0.018 0.506 C15 N6 #14 N7 63 39 65 0 109.406 -2.681 0.000 0.000 0.741 N7 N6 #14 C16 65 39 1 0 120.683 2.634 0.005 0.011 0.300 C16 N6 #14 N7 1 39 65 0 120.683 2.634 -0.010 -0.019 0.300 C15 N6 #14 C16 63 39 1 0 129.911 6.531 0.000 0.001 0.500 C16 N6 #14 C15 1 39 63 0 129.911 6.531 -0.010 -0.049 0.313 N6 N7 #15 N8 39 65 66 0 105.128 -1.232 0.005 -0.007 0.397 N8 N7 #15 N6 66 65 39 0 105.128 -1.232 0.004 -0.003 0.258 N7 N8 #16 N9 65 66 66 0 111.077 -0.229 0.004 0.000 0.199 N9 N8 #16 N7 66 66 65 0 111.077 -0.229 0.007 0.000 0.101 N8 N9 #17 C15 66 66 63 0 105.845 -0.890 0.007 -0.001 0.077 C15 N9 #17 N8 63 66 66 0 105.845 -0.890 -0.001 0.001 0.234 S1 C1 #18 C2 15 1 2 0 112.870 3.310 0.010 0.042 0.500 C2 C1 #18 S1 2 1 15 0 112.870 3.310 0.035 0.086 0.300 S1 C1 #18 H11 15 1 5 0 105.892 -3.717 0.010 -0.024 0.255 H11 C1 #18 S1 5 1 15 0 105.892 -3.717 0.002 0.000 0.018 S1 C1 #18 H12 15 1 5 0 109.242 -0.367 0.010 -0.002 0.255 H12 C1 #18 S1 5 1 15 0 109.242 -0.367 0.002 0.000 0.018 C2 C1 #18 H11 2 1 5 0 110.182 -0.110 0.035 -0.002 0.234 H11 C1 #18 C2 5 1 2 0 110.182 -0.110 0.002 0.000 0.088 C2 C1 #18 H12 2 1 5 0 110.464 0.172 0.035 0.003 0.234 H12 C1 #18 C2 5 1 2 0 110.464 0.172 0.002 0.000 0.088 H11 C1 #18 H12 5 1 5 0 107.987 -0.849 0.002 -0.001 0.115 H12 C1 #18 H11 5 1 5 0 107.987 -0.849 0.002 -0.001 0.115 C1 C2 #19 C3 1 2 2 0 122.223 0.082 0.035 0.001 0.203 C3 C2 #19 C1 2 2 1 0 122.223 0.082 0.024 0.001 0.207 C1 C2 #19 C14 1 2 1 0 114.380 -3.663 0.035 -0.080 0.250 C14 C2 #19 C1 1 2 1 0 114.380 -3.663 0.036 -0.083 0.250 C3 C2 #19 C14 2 2 1 0 123.317 1.176 0.024 0.014 0.207 C14 C2 #19 C3 1 2 2 0 123.317 1.176 0.036 0.022 0.203 N1 C3 #20 C2 10 2 2 0 121.783 0.955 0.005 0.004 0.300 C2 C3 #20 N1 2 2 10 0 121.783 0.955 0.024 0.017 0.300 N1 C3 #20 C7 10 2 3 1 115.481 -0.217 0.005 -0.001 0.300 C7 C3 #20 N1 3 2 10 1 115.481 -0.217 0.024 -0.004 0.300 C2 C3 #20 C7 2 2 3 2 122.736 11.439 0.024 0.105 0.155 C7 C3 #20 C2 3 2 2 2 122.736 11.439 0.024 0.077 0.112 S1 C4 #21 N1 15 20 10 0 108.602 -0.923 -0.005 0.006 0.500 N1 C4 #21 S1 10 20 15 0 108.602 -0.923 -0.005 0.004 0.300 S1 C4 #21 C5 15 20 20 0 117.927 8.134 -0.005 -0.051 0.500 C5 C4 #21 S1 20 20 15 0 117.927 8.134 0.035 0.215 0.300 S1 C4 #21 H41 15 20 5 0 114.190 -0.149 -0.005 0.001 0.350 H41 C4 #21 S1 5 20 15 0 114.190 -0.149 0.003 0.000 0.050 N1 C4 #21 C5 10 20 20 4 86.975 -0.522 -0.005 0.002 0.300 C5 C4 #21 N1 20 20 10 4 86.975 -0.522 0.035 -0.014 0.300 N1 C4 #21 H41 10 20 5 0 112.758 0.748 -0.005 -0.003 0.300 H41 C4 #21 N1 5 20 10 0 112.758 0.748 0.003 0.001 0.100 C5 C4 #21 H41 20 20 5 0 113.185 -0.755 0.035 -0.005 0.079 H41 C4 #21 C5 5 20 20 0 113.185 -0.755 0.003 -0.001 0.101 N2 C5 #22 C4 10 20 20 0 118.930 5.760 0.028 0.120 0.300 C4 C5 #22 N2 20 20 10 0 118.930 5.760 0.035 0.152 0.300 N2 C5 #22 C6 10 20 3 0 116.019 2.031 0.028 0.042 0.300 C6 C5 #22 N2 3 20 10 0 116.019 2.031 0.025 0.039 0.300 N2 C5 #22 H51 10 20 5 0 110.318 -1.692 0.028 -0.035 0.300 H51 C5 #22 N2 5 20 10 0 110.318 -1.692 0.005 -0.002 0.100 C4 C5 #22 C6 20 20 3 4 84.658 -4.303 0.035 -0.165 0.437 C6 C5 #22 C4 3 20 20 4 84.658 -4.303 0.025 -0.165 0.607 C4 C5 #22 H51 20 20 5 0 113.453 -0.487 0.035 -0.003 0.079 H51 C5 #22 C4 5 20 20 0 113.453 -0.487 0.005 -0.001 0.101 C6 C5 #22 H51 3 20 5 0 111.284 -1.705 0.025 0.005 -0.049 H51 C5 #22 C6 5 20 3 0 111.284 -1.705 0.005 -0.004 0.171 O1 C6 #23 N1 7 3 10 0 133.188 6.036 -0.013 -0.156 0.771 N1 C6 #23 O1 10 3 7 0 133.188 6.036 -0.013 -0.069 0.353 O1 C6 #23 C5 7 3 20 0 135.925 6.433 -0.013 -0.186 0.865 C5 C6 #23 O1 20 3 7 0 135.925 6.433 0.025 -0.074 -0.181 N1 C6 #23 C5 10 3 20 4 90.611 -2.113 -0.013 0.021 0.300 C5 C6 #23 N1 20 3 10 4 90.611 -2.113 0.025 -0.040 0.300 O2 C7 #24 O3 7 3 6 0 121.517 -2.908 -0.005 0.020 0.578 O3 C7 #24 O2 6 3 7 0 121.517 -2.908 -0.008 0.030 0.494 O2 C7 #24 C3 7 3 2 1 126.239 3.616 -0.005 -0.034 0.794 C3 C7 #24 O2 2 3 7 1 126.239 3.616 0.024 0.046 0.214 O3 C7 #24 C3 6 3 2 1 112.137 5.627 -0.008 -0.055 0.473 C3 C7 #24 O3 2 3 6 1 112.137 5.627 0.024 0.145 0.429 O4 C8 #25 N2 7 3 10 0 123.975 -3.177 0.001 -0.007 0.771 N2 C8 #25 O4 10 3 7 0 123.975 -3.177 0.010 -0.027 0.353 O4 C8 #25 C9 7 3 3 1 120.981 3.957 0.001 0.010 0.866 C9 C8 #25 O4 3 3 7 1 120.981 3.957 0.043 -0.040 -0.093 N2 C8 #25 C9 10 3 3 1 114.983 4.562 0.010 0.033 0.300 C9 C8 #25 N2 3 3 10 1 114.983 4.562 0.043 0.149 0.300 N3 C9 #26 C8 9 3 3 1 122.655 6.951 0.015 0.080 0.300 C8 C9 #26 N3 3 3 9 1 122.655 6.951 0.043 0.227 0.300 N3 C9 #26 C11 9 3 64 2 117.231 0.171 0.015 0.002 0.300 C11 C9 #26 N3 64 3 9 2 117.231 0.171 0.036 0.005 0.300 C8 C9 #26 C11 3 3 64 3 120.092 1.252 0.043 0.041 0.300 C11 C9 #26 C8 64 3 3 3 120.092 1.252 0.036 0.034 0.300 O5 C10 #27 H103 6 1 5 0 110.235 1.658 0.006 0.010 0.436 H103 C10 #27 O5 5 1 6 0 110.235 1.658 0.001 0.000 0.013 O5 C10 #27 H1 6 1 5 0 108.387 -0.190 0.006 -0.001 0.436 H1 C10 #27 O5 5 1 6 0 108.387 -0.190 0.000 0.000 0.013 O5 C10 #27 H2 6 1 5 0 110.228 1.651 0.006 0.010 0.436 H2 C10 #27 O5 5 1 6 0 110.228 1.651 0.001 0.000 0.013 H103 C10 #27 H1 5 1 5 0 108.849 0.013 0.001 0.000 0.115 H1 C10 #27 H103 5 1 5 0 108.849 0.013 0.000 0.000 0.115 H103 C10 #27 H2 5 1 5 0 110.252 1.416 0.001 0.001 0.115 H2 C10 #27 H103 5 1 5 0 110.252 1.416 0.001 0.001 0.115 H1 C10 #27 H2 5 1 5 0 108.843 0.007 0.000 0.000 0.115 H2 C10 #27 H1 5 1 5 0 108.843 0.007 0.001 0.000 0.115 N4 C11 #28 C9 66 64 3 1 121.232 -0.589 0.030 -0.013 0.300 C9 C11 #28 N4 3 64 66 1 121.232 -0.589 0.036 -0.016 0.300 N4 C11 #28 C12 66 64 63 0 113.379 1.758 0.030 0.010 0.078 C12 C11 #28 N4 63 64 66 0 113.379 1.758 0.008 0.006 0.171 C9 C11 #28 C12 3 64 63 1 125.385 0.495 0.036 0.013 0.300 C12 C11 #28 C9 63 64 3 1 125.385 0.495 0.008 0.003 0.300 S2 C12 #29 C11 44 63 64 0 110.552 2.072 -0.003 -0.010 0.581 C11 C12 #29 S2 64 63 44 0 110.552 2.072 0.008 0.017 0.426 S2 C12 #29 H121 44 63 5 0 120.254 -5.887 -0.003 0.022 0.446 H121 C12 #29 S2 5 63 44 0 120.254 -5.887 0.001 0.000 -0.015 C11 C12 #29 H121 64 63 5 0 129.192 -2.529 0.008 -0.018 0.370 H121 C12 #29 C11 5 63 64 0 129.192 -2.529 0.001 0.000 0.055 S2 C13 #30 N4 44 63 66 0 115.368 0.852 -0.004 -0.005 0.542 N4 C13 #30 S2 66 63 44 0 115.368 0.852 -0.006 -0.004 0.365 S2 C13 #30 N5 44 63 40 0 121.583 -4.298 -0.004 0.023 0.500 N5 C13 #30 S2 40 63 44 0 121.583 -4.298 -0.005 0.017 0.300 N4 C13 #30 N5 66 63 40 0 123.040 -7.886 -0.006 0.034 0.300 N5 C13 #30 N4 40 63 66 0 123.040 -7.886 -0.005 0.032 0.300 S3 C14 #31 C2 15 1 2 0 112.715 3.155 0.018 0.073 0.500 C2 C14 #31 S3 2 1 15 0 112.715 3.155 0.036 0.086 0.300 S3 C14 #31 H141 15 1 5 0 106.906 -2.703 0.018 -0.032 0.255 H141 C14 #31 S3 5 1 15 0 106.906 -2.703 -0.001 0.000 0.018 S3 C14 #31 H142 15 1 5 0 107.580 -2.029 0.018 -0.024 0.255 H142 C14 #31 S3 5 1 15 0 107.580 -2.029 0.003 0.000 0.018 C2 C14 #31 H141 2 1 5 0 114.000 3.708 0.036 0.079 0.234 H141 C14 #31 C2 5 1 2 0 114.000 3.708 -0.001 -0.001 0.088 C2 C14 #31 H142 2 1 5 0 108.658 -1.634 0.036 -0.035 0.234 H142 C14 #31 C2 5 1 2 0 108.658 -1.634 0.003 -0.001 0.088 H141 C14 #31 H142 5 1 5 0 106.632 -2.204 -0.001 0.001 0.115 H142 C14 #31 H141 5 1 5 0 106.632 -2.204 0.003 -0.002 0.115 S3 C15 #32 N6 15 63 39 0 123.904 5.946 -0.008 -0.062 0.500 N6 C15 #32 S3 39 63 15 0 123.904 5.946 0.000 0.000 0.300 S3 C15 #32 N9 15 63 66 0 127.551 3.061 -0.008 -0.032 0.500 N9 C15 #32 S3 66 63 15 0 127.551 3.061 -0.001 -0.003 0.300 N6 C15 #32 N9 39 63 66 0 108.543 -2.322 0.000 0.000 0.436 N9 C15 #32 N6 66 63 39 0 108.543 -2.322 -0.001 0.004 0.525 N6 C16 #33 H4 39 1 5 0 108.716 2.417 -0.010 -0.035 0.607 H4 C16 #33 N6 5 1 39 0 108.716 2.417 0.000 0.000 0.092 N6 C16 #33 H5 39 1 5 0 108.759 2.460 -0.010 -0.036 0.607 H5 C16 #33 N6 5 1 39 0 108.759 2.460 0.000 0.000 0.092 N6 C16 #33 H6 39 1 5 0 109.622 3.323 -0.010 -0.048 0.607 H6 C16 #33 N6 5 1 39 0 109.622 3.323 0.000 0.000 0.092 H4 C16 #33 H5 5 1 5 0 110.712 1.876 0.000 0.000 0.115 H5 C16 #33 H4 5 1 5 0 110.712 1.876 0.000 0.000 0.115 H4 C16 #33 H6 5 1 5 0 109.526 0.690 0.000 0.000 0.115 H6 C16 #33 H4 5 1 5 0 109.526 0.690 0.000 0.000 0.115 H5 C16 #33 H6 5 1 5 0 109.485 0.649 0.000 0.000 0.115 H6 C16 #33 H5 5 1 5 0 109.485 0.649 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2597 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N1 C4 C6 #23 2 10 20 3 27.545 -0.333 -0.020 C3 N1 C6 C4 #21 2 10 3 20 -29.636 -0.385 -0.020 C4 N1 C6 C3 #20 20 10 3 2 22.286 -0.218 -0.020 C5 N2 C8 H21 #39 20 10 3 28 13.628 -0.081 -0.020 C5 N2 H21 C8 #25 20 10 28 3 -13.542 -0.080 -0.020 C8 N2 H21 C5 #22 3 10 28 20 12.929 -0.073 -0.020 C13 N5 H510 H520 #43 63 40 28 28 36.943 -0.209 -0.007 C13 N5 H520 H510 #42 63 40 28 28 -37.956 -0.221 -0.007 H510 N5 H520 C13 #30 28 40 28 63 36.669 -0.206 -0.007 N7 N6 C15 C16 #33 65 39 63 1 0.122 0.000 0.020 N7 N6 C16 C15 #32 65 39 1 63 -0.134 0.000 0.020 C15 N6 C16 N7 #15 63 39 1 65 0.150 0.000 0.020 C1 C2 C3 C14 #31 1 2 2 1 2.870 0.005 0.030 C1 C2 C14 C3 #20 1 2 1 2 -2.665 0.005 0.030 C3 C2 C14 C1 #18 2 2 1 1 2.905 0.006 0.030 N1 C3 C2 C7 #24 10 2 2 3 0.224 0.000 0.020 N1 C3 C7 C2 #19 10 2 3 2 -0.211 0.000 0.020 C2 C3 C7 N1 #9 2 2 3 10 0.226 0.000 0.020 O1 C6 N1 C5 #22 7 3 10 20 5.495 0.085 0.129 O1 C6 C5 N1 #9 7 3 20 10 -5.761 0.094 0.129 N1 C6 C5 O1 #4 10 3 20 7 4.004 0.045 0.129 O2 C7 O3 C3 #20 7 3 6 2 3.284 0.030 0.127 O2 C7 C3 O3 #6 7 3 2 6 -3.471 0.034 0.127 O3 C7 C3 O2 #5 6 3 2 7 3.022 0.025 0.127 O4 C8 N2 C9 #26 7 3 10 3 2.546 0.018 0.130 O4 C8 C9 N2 #10 7 3 3 10 -2.463 0.017 0.130 N2 C8 C9 O4 #7 10 3 3 7 2.329 0.015 0.130 N3 C9 C8 C11 #28 9 3 3 64 -1.527 0.007 0.130 N3 C9 C11 C8 #25 9 3 64 3 1.446 0.006 0.130 C8 C9 C11 N3 #11 3 3 64 9 -1.486 0.006 0.130 N4 C11 C9 C12 #29 66 64 3 63 -0.666 0.000 0.040 N4 C11 C12 C9 #26 66 64 63 3 0.621 0.000 0.040 C9 C11 C12 N4 #12 3 64 63 66 -0.699 0.000 0.040 S2 C12 C11 H121 #41 44 63 64 5 0.387 0.000 0.014 S2 C12 H121 C11 #28 44 63 5 64 -0.420 0.000 0.014 C11 C12 H121 S2 #2 64 63 5 44 0.468 0.000 0.014 S2 C13 N4 N5 #13 44 63 66 40 0.941 0.001 0.050 S2 C13 N5 N4 #12 44 63 40 66 -0.998 0.001 0.050 N4 C13 N5 S2 #2 66 63 40 44 1.014 0.001 0.050 S3 C15 N6 N9 #17 15 63 39 66 0.466 0.000 0.050 S3 C15 N9 N6 #14 15 63 66 39 -0.488 0.000 0.050 N6 C15 N9 S3 #3 39 63 66 15 0.408 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.4028 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #18 C2 #19 C3 15 1 2 2 0 25.433 -0.402 0.000 0.000 -0.650 S1 C1 #18 C2 #19 C14 15 1 2 1 0 -151.416 0.000 0.000 0.000 0.000 S1 C4 #21 N1 #9 C3 15 20 10 2 0 -41.898 0.000 0.000 0.000 0.000 S1 C4 #21 N1 #9 C6 15 20 10 3 0 110.350 0.000 0.000 0.000 0.000 S1 C4 #21 C5 #22 N2 15 20 20 10 0 14.448 0.173 0.000 0.000 0.200 S1 C4 #21 C5 #22 C6 15 20 20 3 0 -102.405 0.160 0.000 0.000 0.200 S1 C4 #21 C5 #22 H51 15 20 20 5 0 146.688 0.117 0.000 0.000 0.200 S2 C12 #29 C11 #28 N4 44 63 64 66 0 0.275 0.000 0.000 7.000 0.000 S2 C12 #29 C11 #28 C9 44 63 64 3 0 179.514 0.001 0.000 7.000 0.000 S2 C13 #30 N4 #12 C11 44 63 66 64 0 1.258 0.003 0.000 7.000 0.000 S2 C13 #30 N5 #13 H510 44 63 40 28 0 161.894 0.348 0.000 3.600 0.000 S2 C13 #30 N5 #13 H520 44 63 40 28 0 24.467 0.618 0.000 3.600 0.000 S3 C14 #31 C2 #19 C1 15 1 2 1 0 -55.734 0.000 0.000 0.000 0.000 S3 C14 #31 C2 #19 C3 15 1 2 2 0 127.456 -0.626 0.000 0.000 -0.650 S3 C15 #32 N6 #14 N7 15 63 39 65 0 -179.190 0.001 0.000 4.000 0.000 S3 C15 #32 N6 #14 C16 15 63 39 1 0 0.651 0.001 0.000 4.000 0.000 S3 C15 #32 N9 #17 N8 15 63 66 66 0 179.294 0.001 0.000 7.000 0.000 O1 C6 #23 N1 #9 C3 7 3 10 2 0 -16.202 0.467 0.000 6.000 0.000 O1 C6 #23 N1 #9 C4 7 3 10 20 0 -166.341 0.335 0.000 6.000 0.000 O1 C6 #23 C5 #22 N2 7 3 20 10 0 47.005 0.259 0.000 0.400 0.400 O1 C6 #23 C5 #22 C4 7 3 20 20 0 166.675 0.000 0.000 0.000 0.000 O1 C6 #23 C5 #22 H51 7 3 20 5 0 -80.211 -0.033 0.000 0.000 -0.131 O2 C7 #24 O3 #6 H31 7 3 6 24 0 -2.812 1.618 1.662 6.152 -0.058 O2 C7 #24 C3 #20 N1 7 3 2 10 1 47.960 1.379 0.000 2.500 0.000 O2 C7 #24 C3 #20 C2 7 3 2 2 1 -131.789 1.160 0.362 1.978 0.000 O3 C7 #24 C3 #20 N1 6 3 2 10 1 -128.292 1.540 0.000 2.500 0.000 O3 C7 #24 C3 #20 C2 6 3 2 2 1 51.959 0.794 -0.143 1.466 0.000 O4 C8 #25 N2 #10 C5 7 3 10 20 0 3.170 0.018 0.000 6.000 0.000 O4 C8 #25 N2 #10 H21 7 3 10 28 0 167.974 0.188 1.435 4.975 -0.454 O4 C8 #25 C9 #26 N3 7 3 3 9 1 -131.233 0.339 0.000 0.600 0.000 O4 C8 #25 C9 #26 C11 7 3 3 64 1 50.532 0.358 0.000 0.600 0.000 O5 N3 #11 C9 #26 C8 6 9 3 3 0 2.389 0.028 0.000 16.000 0.000 O5 N3 #11 C9 #26 C11 6 9 3 64 0 -179.329 0.002 0.000 16.000 0.000 N1 C3 #20 C2 #19 C1 10 2 2 1 0 8.536 0.264 0.000 12.000 0.000 N1 C3 #20 C2 #19 C14 10 2 2 1 0 -174.898 0.095 0.000 12.000 0.000 N1 C4 #21 S1 #1 C1 10 20 15 1 0 60.296 0.000 0.000 0.000 0.336 N1 C4 #21 C5 #22 N2 10 20 20 10 0 123.931 0.198 0.000 0.000 0.200 N1 C4 #21 C5 #22 C6 10 20 20 3 4 7.077 0.000 0.000 0.000 0.000 N1 C4 #21 C5 #22 H51 10 20 20 5 0 -103.829 0.166 0.000 0.000 0.200 N1 C6 #23 C5 #22 N2 10 3 20 10 0 -127.233 -0.289 0.000 0.000 -0.300 N1 C6 #23 C5 #22 C4 10 3 20 20 4 -7.564 -0.288 0.000 0.000 -0.300 N1 C6 #23 C5 #22 H51 10 3 20 5 0 105.550 -0.259 0.000 0.000 -0.300 N2 C5 #22 C4 #21 H41 10 20 20 5 0 -122.567 0.199 0.000 0.000 0.200 N2 C8 #25 C9 #26 N3 10 3 3 9 1 51.484 0.367 0.000 0.600 0.000 N2 C8 #25 C9 #26 C11 10 3 3 64 1 -126.751 0.385 0.000 0.600 0.000 N3 O5 #8 C10 #27 H103 9 6 1 5 0 60.877 0.000 0.000 0.000 0.200 N3 O5 #8 C10 #27 H1 9 6 1 5 0 179.913 0.000 0.000 0.000 0.200 N3 O5 #8 C10 #27 H2 9 6 1 5 0 -61.060 0.000 0.000 0.000 0.200 N3 C9 #26 C11 #28 N4 9 3 64 66 1 -1.824 0.003 0.000 2.500 0.000 N3 C9 #26 C11 #28 C12 9 3 64 63 1 178.993 0.001 0.000 2.500 0.000 N4 C11 #28 C9 #26 C8 66 64 3 3 1 176.504 0.009 0.000 2.500 0.000 N4 C11 #28 C12 #29 H121 66 64 63 5 0 179.775 0.000 0.000 7.000 0.000 N4 C13 #30 S2 #2 C12 66 63 44 63 0 -0.949 0.002 0.000 7.000 0.000 N4 C13 #30 N5 #13 H510 66 63 40 28 0 -16.915 0.305 0.000 3.600 0.000 N4 C13 #30 N5 #13 H520 66 63 40 28 0 -154.342 0.675 0.000 3.600 0.000 N5 C13 #30 S2 #2 C12 40 63 44 63 0 -179.844 0.000 0.000 7.000 0.000 N5 C13 #30 N4 #12 C11 40 63 66 64 0 -179.865 0.000 0.000 7.000 0.000 N6 N7 #15 N8 #16 N9 39 65 66 66 0 0.189 0.000 0.000 7.000 0.000 N6 C15 #32 S3 #3 C14 39 63 15 1 0 -176.676 0.005 0.000 1.423 0.000 N6 C15 #32 N9 #17 N8 39 63 66 66 0 -0.191 0.000 0.000 7.000 0.000 N7 N6 #14 C15 #32 N9 65 39 63 66 0 0.318 0.000 0.000 4.000 0.000 N7 N6 #14 C16 #33 H4 65 39 1 5 0 118.621 0.000 0.000 0.000 0.000 N7 N6 #14 C16 #33 H5 65 39 1 5 0 -120.753 0.000 0.000 0.000 0.000 N7 N6 #14 C16 #33 H6 65 39 1 5 0 -1.077 0.000 0.000 0.000 0.000 N7 N8 #16 N9 #17 C15 65 66 66 63 0 0.000 0.000 0.000 7.000 0.000 N8 N7 #15 N6 #14 C15 66 65 39 63 0 -0.305 0.000 0.000 4.000 0.000 N8 N7 #15 N6 #14 C16 66 65 39 1 0 179.837 0.000 0.000 4.000 0.000 N9 C15 #32 S3 #3 C14 66 63 15 1 0 3.912 0.007 0.000 1.423 0.000 N9 C15 #32 N6 #14 C16 66 63 39 1 0 -179.841 0.000 0.000 4.000 0.000 C1 S1 #1 C4 #21 C5 1 15 20 20 0 156.922 0.108 0.000 0.000 0.336 C1 S1 #1 C4 #21 H41 1 15 20 5 0 -66.477 0.010 0.000 0.000 0.336 C1 C2 #19 C3 #20 C7 1 2 2 3 0 -171.730 0.248 0.000 12.000 0.000 C1 C2 #19 C14 #31 H141 1 2 1 5 0 -177.840 0.000 0.000 -0.184 0.220 C1 C2 #19 C14 #31 H142 1 2 1 5 0 63.406 -0.145 0.000 -0.184 0.220 C2 C1 #18 S1 #1 C4 2 1 15 20 0 -54.078 0.010 0.000 0.000 0.400 C2 C3 #20 N1 #9 C4 2 2 10 20 0 0.979 0.002 0.000 6.000 0.000 C2 C3 #20 N1 #9 C6 2 2 10 3 0 -141.637 2.311 0.000 6.000 0.000 C2 C14 #31 S3 #3 C15 2 1 15 63 0 -73.435 0.047 0.000 0.000 0.400 C3 N1 #9 C4 #21 C5 2 10 20 20 0 -160.392 0.000 0.000 0.000 0.000 C3 N1 #9 C4 #21 H41 2 10 20 5 0 85.694 0.000 0.000 0.000 0.000 C3 N1 #9 C6 #23 C5 2 10 3 20 0 158.303 0.820 0.000 6.000 0.000 C3 C2 #19 C1 #18 H11 2 2 1 5 0 143.575 -0.451 0.501 -0.410 -0.535 C3 C2 #19 C1 #18 H12 2 2 1 5 0 -97.194 -0.550 0.501 -0.410 -0.535 C3 C2 #19 C14 #31 H141 2 2 1 5 0 5.350 -0.028 0.501 -0.410 -0.535 C3 C2 #19 C14 #31 H142 2 2 1 5 0 -113.404 -0.714 0.501 -0.410 -0.535 C3 C7 #24 O3 #6 H31 2 3 6 24 2 173.642 0.063 0.256 4.519 0.258 C4 S1 #1 C1 #18 H11 20 15 1 5 0 -174.702 0.008 0.000 0.000 0.400 C4 S1 #1 C1 #18 H12 20 15 1 5 0 69.229 0.023 0.000 0.000 0.400 C4 N1 #9 C3 #20 C7 20 10 2 3 2 -178.773 0.003 0.000 6.000 0.000 C4 N1 #9 C6 #23 C5 20 10 3 20 4 8.164 0.121 0.000 6.000 0.000 C4 C5 #22 N2 #10 C8 20 20 10 3 0 73.833 0.000 0.000 0.000 0.000 C4 C5 #22 N2 #10 H21 20 20 10 28 0 -90.246 0.000 0.000 0.000 0.000 C5 N2 #10 C8 #25 C9 20 10 3 3 2 -179.639 0.000 0.000 6.000 0.000 C5 C4 #21 N1 #9 C6 20 20 10 3 4 -8.144 0.000 0.000 0.000 0.000 C6 N1 #9 C3 #20 C7 3 10 2 3 2 38.612 2.337 0.000 6.000 0.000 C6 N1 #9 C4 #21 H41 3 10 20 5 0 -122.058 0.000 0.000 0.000 0.000 C6 C5 #22 N2 #10 C8 3 20 10 3 0 172.542 0.000 0.000 0.000 0.000 C6 C5 #22 N2 #10 H21 3 20 10 28 0 8.463 0.000 0.000 0.000 0.000 C6 C5 #22 C4 #21 H41 3 20 20 5 0 120.579 0.083 0.000 0.000 0.083 C7 C3 #20 C2 #19 C14 3 2 2 1 0 4.835 0.085 0.000 12.000 0.000 C8 N2 #10 C5 #22 H51 3 10 20 5 0 -59.762 0.000 0.000 0.000 0.000 C8 C9 #26 C11 #28 C12 3 3 64 63 1 -2.678 0.005 0.000 2.500 0.000 C9 N3 #11 O5 #8 C10 3 9 6 1 0 173.176 0.051 0.000 3.600 0.000 C9 C8 #25 N2 #10 H21 3 3 10 28 2 -14.835 0.393 0.000 6.000 0.000 C9 C11 #28 N4 #12 C13 3 64 66 63 0 179.755 0.000 0.000 7.000 0.000 C9 C11 #28 C12 #29 H121 3 64 63 5 0 -0.986 0.002 0.000 7.000 0.000 C11 C12 #29 S2 #2 C13 64 63 44 63 0 0.339 0.000 0.000 7.000 0.000 C12 C11 #28 N4 #12 C13 63 64 66 63 0 -0.971 0.002 0.000 7.000 0.000 C13 S2 #2 C12 #29 H121 63 44 63 5 0 -179.213 0.001 0.000 7.000 0.000 C14 C2 #19 C1 #18 H11 1 2 1 5 0 -33.274 0.036 0.000 -0.184 0.220 C14 C2 #19 C1 #18 H12 1 2 1 5 0 85.957 -0.096 0.000 -0.184 0.220 C15 S3 #3 C14 #31 H141 63 15 1 5 0 52.587 0.015 0.000 0.000 0.400 C15 S3 #3 C14 #31 H142 63 15 1 5 0 166.799 0.046 0.000 0.000 0.400 C15 N6 #14 C16 #33 H4 63 39 1 5 0 -61.204 0.000 0.000 0.000 -0.113 C15 N6 #14 C16 #33 H5 63 39 1 5 0 59.422 0.000 0.000 0.000 -0.113 C15 N6 #14 C16 #33 H6 63 39 1 5 0 179.097 0.000 0.000 0.000 -0.113 H41 C4 #21 C5 #22 H51 5 20 20 5 0 9.673 0.397 0.000 0.000 0.424 H51 C5 #22 N2 #10 H21 5 20 10 28 0 136.159 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 15.9340 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -3.809 29.269 85.592 -56.324 -42.333 9.255 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S3 #3 S1 #1 5.006 -0.174 0.045 -0.219 8.396 4.369 0.268 O1 #4 S1 #1 4.350 -0.095 0.043 -0.139 19.228 4.040 0.113 O2 #5 O1 #4 3.171 -0.031 0.255 -0.286 33.492 3.493 0.076 O3 #6 S3 #3 4.654 -0.075 0.019 -0.095 13.123 4.057 0.117 O3 #6 O1 #4 3.723 -0.069 0.038 -0.107 32.605 3.526 0.076 O4 #7 S1 #1 3.779 -0.087 0.261 -0.348 22.099 4.040 0.113 O4 #7 S2 #2 4.751 -0.064 0.013 -0.078 3.154 4.040 0.113 O5 #8 S1 #1 3.527 0.076 0.657 -0.580 9.005 4.057 0.117 O5 #8 O4 #7 3.677 -0.071 0.044 -0.116 11.022 3.526 0.076 N1 #9 S3 #3 4.977 -0.068 0.012 -0.080 7.444 4.162 0.130 N1 #9 O2 #5 2.950 0.476 1.102 -0.627 18.645 3.717 0.070 N1 #9 O3 #6 3.418 -0.036 0.221 -0.257 18.393 3.742 0.071 N2 #10 S1 #1 3.166 1.679 3.211 -1.532 22.677 4.162 0.130 N2 #10 O1 #4 3.226 0.049 0.401 -0.352 28.384 3.717 0.070 N2 #10 O5 #8 2.712 1.701 2.843 -1.142 17.092 3.742 0.071 N2 #10 N1 #9 3.276 0.146 0.587 -0.441 19.323 3.890 0.072 N3 #11 S1 #1 4.603 -0.093 0.030 -0.123 16.364 4.127 0.126 N3 #11 S2 #2 4.887 -0.069 0.014 -0.083 2.760 4.127 0.126 N3 #11 O4 #7 3.470 -0.063 0.138 -0.201 20.688 3.655 0.072 N3 #11 N2 #10 3.001 0.628 1.341 -0.713 27.430 3.841 0.072 N4 #12 N3 #11 2.790 1.070 1.973 -0.903 25.431 3.709 0.071 N7 #15 S3 #3 3.870 -0.093 0.325 -0.418 7.596 4.162 0.130 N8 #16 S3 #3 3.839 -0.097 0.250 -0.347 0.000 4.075 0.118 N9 #17 O2 #5 3.610 -0.073 0.061 -0.134 17.486 3.559 0.074 N9 #17 N1 #9 4.296 -0.047 0.013 -0.059 10.178 3.767 0.070 C1 #18 S3 #3 3.199 1.516 2.966 -1.450 -8.072 4.180 0.128 C1 #18 O3 #6 4.328 -0.044 0.011 -0.055 -18.152 3.771 0.068 C1 #18 N1 #9 2.893 1.310 2.297 -0.987 -12.275 3.914 0.070 C1 #18 N9 #17 4.215 -0.050 0.017 -0.068 -9.693 3.795 0.067 C2 #19 O1 #4 4.331 -0.046 0.016 -0.063 11.941 3.916 0.061 C2 #19 O2 #5 3.526 -0.016 0.225 -0.241 10.973 3.916 0.061 C2 #19 O3 #6 2.928 1.085 1.935 -0.851 15.026 3.936 0.063 C2 #19 N6 #14 4.626 -0.048 0.014 -0.062 -6.163 4.095 0.069 C2 #19 N8 #16 4.530 -0.041 0.011 -0.052 0.000 3.955 0.063 C2 #19 N9 #17 3.233 0.251 0.716 -0.466 9.451 3.955 0.063 C3 #20 S1 #1 3.053 3.890 6.282 -2.392 -4.427 4.286 0.134 C3 #20 S3 #3 3.904 -0.062 0.430 -0.492 -2.223 4.286 0.134 C3 #20 O1 #4 3.085 0.467 1.039 -0.572 -5.588 3.916 0.061 C3 #20 N2 #10 4.462 -0.053 0.020 -0.072 -5.949 4.055 0.068 C3 #20 N9 #17 3.421 0.052 0.376 -0.324 -3.992 3.955 0.063 C4 #21 O1 #4 3.295 0.019 0.327 -0.307 -18.759 3.747 0.067 C4 #21 O4 #7 3.392 -0.024 0.230 -0.255 -24.306 3.747 0.067 C4 #21 O5 #8 4.320 -0.044 0.011 -0.056 -7.289 3.771 0.068 C4 #21 C2 #19 2.923 1.789 2.927 -1.138 -10.233 4.075 0.067 C5 #22 O4 #7 2.847 0.870 1.658 -0.789 -13.623 3.747 0.067 C5 #22 O5 #8 3.933 -0.064 0.039 -0.103 -5.030 3.771 0.068 C5 #22 N3 #11 4.437 -0.045 0.011 -0.056 -10.553 3.867 0.069 C5 #22 C1 #18 4.099 -0.064 0.040 -0.104 6.144 3.938 0.068 C5 #22 C2 #19 4.198 -0.064 0.045 -0.110 -6.007 4.075 0.067 C5 #22 C3 #20 3.407 0.162 0.587 -0.426 2.471 4.075 0.067 C6 #23 S1 #1 3.344 0.827 1.959 -1.132 -18.926 4.198 0.129 C6 #23 O2 #5 3.291 0.037 0.358 -0.321 -32.687 3.776 0.066 C6 #23 O3 #6 3.876 -0.066 0.052 -0.118 -31.725 3.799 0.067 C6 #23 C1 #18 4.067 -0.066 0.048 -0.114 17.136 3.961 0.068 C6 #23 C2 #19 3.609 0.015 0.320 -0.305 -10.855 4.095 0.067 C7 #24 S1 #1 4.472 -0.114 0.057 -0.171 -23.162 4.198 0.129 C7 #24 S3 #3 4.477 -0.113 0.056 -0.170 -14.803 4.198 0.129 C7 #24 O1 #4 3.069 0.293 0.798 -0.505 -42.821 3.776 0.066 C7 #24 N9 #17 3.496 -0.035 0.204 -0.239 -22.341 3.823 0.067 C7 #24 C1 #18 3.904 -0.067 0.082 -0.149 16.365 3.961 0.068 C7 #24 C4 #21 3.810 -0.064 0.111 -0.175 20.122 3.961 0.068 C7 #24 C5 #22 4.345 -0.053 0.020 -0.074 14.820 3.961 0.068 C7 #24 C6 #23 3.007 0.969 1.807 -0.838 33.166 3.984 0.068 C8 #25 S1 #1 3.578 0.185 0.917 -0.732 -25.775 4.198 0.129 C8 #25 S2 #2 4.737 -0.090 0.027 -0.117 -3.496 4.198 0.129 C8 #25 O5 #8 2.678 2.203 3.488 -1.286 -12.482 3.799 0.067 C8 #25 N1 #9 4.352 -0.053 0.019 -0.072 -18.727 3.938 0.070 C8 #25 N4 #12 3.888 -0.066 0.054 -0.119 -22.523 3.823 0.067 C8 #25 C4 #21 3.332 0.142 0.560 -0.418 20.509 3.961 0.068 C8 #25 C6 #23 3.862 -0.066 0.101 -0.166 23.141 3.984 0.068 C9 #26 S1 #1 4.578 -0.105 0.042 -0.147 -17.193 4.198 0.129 C9 #26 S2 #2 3.986 -0.114 0.249 -0.363 -2.646 4.198 0.129 C9 #26 C5 #22 3.858 -0.066 0.095 -0.161 9.497 3.961 0.068 C10 #27 S1 #1 4.304 -0.124 0.088 -0.212 -9.546 4.180 0.128 C10 #27 N2 #10 4.062 -0.066 0.043 -0.110 -14.811 3.914 0.070 C10 #27 C8 #25 4.095 -0.065 0.044 -0.109 14.134 3.961 0.068 C10 #27 C9 #26 3.472 0.026 0.346 -0.320 10.613 3.961 0.068 C11 #28 O4 #7 3.068 0.508 1.100 -0.592 -6.428 3.916 0.061 C11 #28 O5 #8 3.618 -0.037 0.180 -0.217 -2.080 3.936 0.063 C11 #28 N2 #10 3.632 -0.011 0.267 -0.278 -6.255 4.055 0.068 C11 #28 N5 #13 3.516 0.050 0.394 -0.343 -8.717 4.055 0.068 C11 #28 C10 #27 4.654 -0.044 0.012 -0.056 2.791 4.075 0.067 C12 #29 O4 #7 3.072 0.498 1.085 -0.587 6.668 3.916 0.061 C12 #29 N2 #10 4.126 -0.067 0.054 -0.121 5.729 4.055 0.068 C12 #29 N3 #11 3.668 -0.034 0.206 -0.239 3.780 4.015 0.066 C12 #29 N5 #13 3.736 -0.042 0.190 -0.232 6.396 4.055 0.068 C12 #29 C8 #25 3.044 1.169 2.082 -0.913 -5.578 4.095 0.067 C13 #30 N3 #11 4.081 -0.065 0.054 -0.119 -19.056 4.015 0.066 C13 #30 C9 #26 3.610 0.015 0.320 -0.304 16.856 4.095 0.067 C14 #31 S1 #1 4.109 -0.127 0.159 -0.286 -9.855 4.180 0.128 C14 #31 O2 #5 3.993 -0.058 0.029 -0.088 -17.237 3.747 0.067 C14 #31 O3 #6 2.962 0.546 1.197 -0.651 -26.389 3.771 0.068 C14 #31 N1 #9 3.790 -0.067 0.105 -0.172 -9.408 3.914 0.070 C14 #31 N6 #14 4.081 -0.067 0.048 -0.115 6.970 3.961 0.070 C14 #31 N8 #16 4.356 -0.043 0.011 -0.054 0.000 3.795 0.067 C14 #31 N9 #17 2.989 0.517 1.151 -0.633 -10.201 3.795 0.067 C14 #31 C4 #21 4.438 -0.048 0.014 -0.062 12.043 3.938 0.068 C14 #31 C7 #24 2.999 0.930 1.752 -0.821 21.221 3.961 0.068 C15 #32 C1 #18 4.008 -0.066 0.082 -0.148 7.307 4.075 0.067 C15 #32 C2 #19 3.328 0.460 1.068 -0.607 -4.942 4.193 0.068 C15 #32 C3 #20 3.984 -0.060 0.129 -0.189 2.463 4.193 0.068 C15 #32 C7 #24 4.323 -0.061 0.033 -0.094 12.993 4.095 0.067 C16 #33 S3 #3 3.264 1.129 2.403 -1.275 -5.494 4.180 0.128 C16 #33 N8 #16 3.493 -0.041 0.191 -0.232 0.000 3.795 0.067 C16 #33 N9 #17 3.578 -0.056 0.142 -0.198 -5.933 3.795 0.067 H11 #34 S3 #3 3.168 0.230 0.590 -0.360 0.000 3.929 0.044 H11 #34 N1 #9 3.866 -0.024 0.010 -0.035 0.000 3.563 0.030 H11 #34 C3 #20 3.335 0.007 0.121 -0.114 0.000 3.793 0.025 H11 #34 C4 #21 3.622 -0.028 0.026 -0.054 0.000 3.599 0.028 H11 #34 C14 #31 2.636 0.590 1.011 -0.421 0.000 3.599 0.028 H12 #35 S3 #3 3.073 0.383 0.821 -0.438 0.000 3.929 0.044 H12 #35 N1 #9 3.331 -0.023 0.070 -0.092 0.000 3.563 0.030 H12 #35 C3 #20 3.089 0.105 0.292 -0.186 0.000 3.793 0.025 H12 #35 C4 #21 2.866 0.180 0.427 -0.246 0.000 3.599 0.028 H12 #35 C14 #31 3.024 0.060 0.234 -0.174 0.000 3.599 0.028 H12 #35 C15 #32 3.645 -0.023 0.041 -0.064 0.000 3.793 0.025 H31 #36 O2 #5 2.196 -0.004 0.072 -0.076 -31.606 2.443 0.019 H31 #36 C3 #20 3.155 -0.021 0.081 -0.103 4.795 3.403 0.031 H41 #37 O4 #7 3.532 -0.031 0.014 -0.045 0.000 3.280 0.036 H41 #37 N2 #10 3.384 -0.026 0.057 -0.083 0.000 3.563 0.030 H41 #37 C1 #18 2.905 0.142 0.368 -0.226 0.000 3.599 0.028 H41 #37 C2 #19 3.299 0.015 0.137 -0.122 0.000 3.793 0.025 H41 #37 C3 #20 3.035 0.146 0.355 -0.209 0.000 3.793 0.025 H41 #37 C6 #23 2.901 0.169 0.406 -0.237 0.000 3.633 0.027 H41 #37 C8 #25 3.829 -0.025 0.014 -0.039 0.000 3.633 0.027 H41 #37 H12 #35 2.703 -0.010 0.070 -0.080 0.000 2.970 0.022 H51 #38 S1 #1 3.796 -0.043 0.069 -0.111 0.000 3.929 0.044 H51 #38 O1 #4 3.070 -0.028 0.083 -0.111 0.000 3.280 0.036 H51 #38 O4 #7 2.851 0.024 0.204 -0.180 0.000 3.280 0.036 H51 #38 N1 #9 2.739 0.330 0.656 -0.327 0.000 3.563 0.030 H51 #38 C8 #25 2.810 0.279 0.569 -0.290 0.000 3.633 0.027 H51 #38 H41 #37 2.436 0.081 0.237 -0.157 0.000 2.970 0.022 H21 #39 O5 #8 2.210 -0.003 0.075 -0.078 -11.796 2.469 0.019 H21 #39 N3 #11 2.657 -0.017 0.011 -0.028 -23.284 2.561 0.018 H21 #39 C4 #21 3.203 -0.033 0.044 -0.077 12.519 3.276 0.033 H21 #39 C6 #23 2.743 0.091 0.309 -0.218 19.040 3.299 0.033 H21 #39 C9 #26 2.534 0.368 0.730 -0.362 19.115 3.299 0.033 H21 #39 C10 #27 3.409 -0.031 0.020 -0.051 9.946 3.276 0.033 H103 #40 N3 #11 2.555 0.657 1.125 -0.468 0.000 3.489 0.031 H103 #40 C9 #26 3.803 -0.025 0.015 -0.041 0.000 3.633 0.027 H121 #41 O4 #7 2.584 0.278 0.618 -0.340 -10.779 3.280 0.036 H121 #41 N4 #12 3.373 -0.034 0.033 -0.066 -6.169 3.368 0.034 H121 #41 C8 #25 2.878 0.192 0.441 -0.249 10.717 3.633 0.027 H121 #41 C9 #26 2.939 0.134 0.351 -0.217 6.698 3.633 0.027 H121 #41 C13 #30 3.473 -0.013 0.074 -0.087 4.900 3.793 0.025 H510 #42 N4 #12 2.502 -0.018 0.017 -0.036 -22.071 2.494 0.018 H520 #43 S2 #2 2.804 -0.030 0.028 -0.058 -2.792 2.793 0.030 H141 #44 O2 #5 3.446 -0.033 0.019 -0.052 0.000 3.280 0.036 H141 #44 O3 #6 2.398 0.894 1.478 -0.584 0.000 3.325 0.035 H141 #44 N9 #17 2.771 0.117 0.356 -0.238 0.000 3.368 0.034 H141 #44 C1 #18 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028 H141 #44 C3 #20 2.713 0.685 1.113 -0.429 0.000 3.793 0.025 H141 #44 C7 #24 2.594 0.781 1.265 -0.484 0.000 3.633 0.027 H141 #44 C15 #32 2.829 0.412 0.740 -0.328 0.000 3.793 0.025 H142 #45 S1 #1 4.234 -0.038 0.017 -0.054 0.000 3.929 0.044 H142 #45 O3 #6 3.239 -0.035 0.049 -0.084 0.000 3.325 0.035 H142 #45 C1 #18 2.815 0.240 0.516 -0.276 0.000 3.599 0.028 H142 #45 C3 #20 3.183 0.055 0.208 -0.154 0.000 3.793 0.025 H142 #45 C7 #24 3.635 -0.027 0.027 -0.055 0.000 3.633 0.027 H142 #45 C15 #32 3.694 -0.024 0.034 -0.058 0.000 3.793 0.025 H142 #45 H11 #34 2.496 0.046 0.179 -0.133 0.000 2.970 0.022 H1 #46 S1 #1 3.925 -0.045 0.045 -0.090 0.000 3.929 0.044 H1 #46 N3 #11 3.238 -0.022 0.080 -0.101 0.000 3.489 0.031 H2 #47 N3 #11 2.556 0.653 1.119 -0.466 0.000 3.489 0.031 H2 #47 C9 #26 3.736 -0.027 0.019 -0.046 0.000 3.633 0.027 H4 #48 S3 #3 3.226 0.163 0.483 -0.320 0.000 3.929 0.044 H4 #48 N7 #15 3.109 0.016 0.160 -0.144 0.000 3.563 0.030 H4 #48 C15 #32 2.864 0.349 0.652 -0.303 0.000 3.793 0.025 H5 #49 S3 #3 3.212 0.177 0.507 -0.329 0.000 3.929 0.044 H5 #49 N7 #15 3.122 0.012 0.152 -0.141 0.000 3.563 0.030 H5 #49 C15 #32 2.855 0.365 0.674 -0.309 0.000 3.793 0.025 H6 #50 S3 #3 4.331 -0.034 0.013 -0.047 0.000 3.929 0.044 H6 #50 N7 #15 2.492 1.061 1.659 -0.598 0.000 3.563 0.030 H6 #50 C15 #32 3.388 -0.002 0.100 -0.102 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2-S,O-(1R,2S-1-CYANO-2-METHYL-1,2-ETHANEDIYL)-1-THIO-BETA 981051407 New Structure Name/Conformational Index: CETROI01 RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 4 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 9 SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C1 #2 CR C2 #3 CR O1 #4 OR C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR O2 #9 OR C7 #10 CR C8 #11 CSP N1 #12 NSP C9 #13 CR O3 #14 OR O4 #15 OR C10 #16 CR O5 #17 OR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HOR H14 #31 HOR H15 #32 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C1 #2 1 C2 #3 1 O1 #4 6 C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1 O2 #9 6 C7 #10 1 C8 #11 4 N1 #12 42 C9 #13 1 O3 #14 6 O4 #15 6 C10 #16 1 O5 #17 6 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 21 H14 #31 21 H15 #32 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 O2 #9 0.000 C7 #10 0.000 C8 #11 0.000 N1 #12 0.000 C9 #13 0.000 O3 #14 0.000 O4 #15 0.000 C10 #16 0.000 O5 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.460 C1 #2 0.430 C2 #3 0.280 O1 #4 -0.560 C3 #5 0.280 C4 #6 0.280 C5 #7 0.280 C6 #8 0.280 O2 #9 -0.560 C7 #10 0.510 C8 #11 0.357 N1 #12 -0.557 C9 #13 0.000 O3 #14 -0.680 O4 #15 -0.680 C10 #16 0.280 O5 #17 -0.680 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.400 H14 #31 0.400 H15 #32 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 126.08935 Bond Stretching 2.83305 Angle Bending 5.32906 Out-of-Plane Bending 0.00000 Stretch-Bend 0.71336 Bond Torsion Rotatable Bonds 1.14564 Ring Bonds 10.40358 Total Torsion 11.54922 Nonbonded vdW Repulsion 52.90399 vdW Attraction -34.01213 Net vdW 18.89186 Electrostatic 86.77280 RMS gradient = 2.95E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 15 1 0 1.840 1.805 0.035 0.237 2.893 S1 #1 C7 #10 15 1 0 1.827 1.805 0.022 0.094 2.893 C1 #2 C2 #3 1 1 0 1.545 1.508 0.037 0.391 4.258 C1 #2 C8 #11 1 4 0 1.476 1.459 0.017 0.090 4.707 C1 #2 H1 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #3 O1 #4 1 6 0 1.439 1.418 0.021 0.159 5.047 C2 #3 C9 #13 1 1 0 1.529 1.508 0.021 0.125 4.258 C2 #3 H2 #19 1 5 0 1.099 1.093 0.006 0.012 4.766 O1 #4 C3 #5 6 1 0 1.440 1.418 0.022 0.175 5.047 C3 #5 C4 #6 1 1 0 1.534 1.508 0.026 0.192 4.258 C3 #5 C7 #10 1 1 0 1.540 1.508 0.032 0.290 4.258 C3 #5 H3 #20 1 5 0 1.099 1.093 0.006 0.013 4.766 C4 #6 C5 #7 1 1 0 1.531 1.508 0.023 0.161 4.258 C4 #6 O3 #14 1 6 0 1.437 1.418 0.019 0.131 5.047 C4 #6 H4 #21 1 5 0 1.097 1.093 0.004 0.007 4.766 C5 #7 C6 #8 1 1 0 1.533 1.508 0.025 0.176 4.258 C5 #7 O4 #15 1 6 0 1.427 1.418 0.009 0.032 5.047 C5 #7 H5 #22 1 5 0 1.097 1.093 0.004 0.007 4.766 C6 #8 O2 #9 1 6 0 1.442 1.418 0.024 0.200 5.047 C6 #8 C10 #16 1 1 0 1.532 1.508 0.024 0.168 4.258 C6 #8 H6 #23 1 5 0 1.098 1.093 0.005 0.009 4.766 O2 #9 C7 #10 6 1 0 1.429 1.418 0.011 0.039 5.047 C7 #10 H7 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #11 N1 #12 4 42 0 1.161 1.160 0.001 0.001 16.582 C9 #13 H8 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #13 H9 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #13 H10 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 O3 #14 H13 #30 6 21 0 0.978 0.972 0.006 0.020 7.794 O4 #15 H14 #31 6 21 0 0.979 0.972 0.007 0.028 7.794 C10 #16 O5 #17 1 6 0 1.430 1.418 0.012 0.048 5.047 C10 #16 H11 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #16 H12 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 O5 #17 H15 #32 6 21 0 0.977 0.972 0.005 0.013 7.794 TOTAL BOND STRAIN ENERGY = 2.8330 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C7 1 15 1 0 97.818 97.335 0.483 0.008 1.654 S1 C1 #2 C2 15 1 1 0 109.580 107.397 2.183 0.076 0.743 S1 C1 #2 C8 15 1 4 0 111.451 112.432 -0.981 0.022 1.028 S1 C1 #2 H1 15 1 5 0 106.230 109.609 -3.379 0.148 0.576 C2 C1 #2 C8 1 1 4 0 112.178 110.265 1.913 0.080 1.006 C2 C1 #2 H1 1 1 5 0 108.761 110.549 -1.788 0.045 0.636 C8 C1 #2 H1 4 1 5 0 108.423 111.417 -2.994 0.123 0.615 C1 C2 #3 O1 1 1 6 0 112.954 108.133 4.821 0.488 0.992 C1 C2 #3 C9 1 1 1 0 112.418 109.608 2.810 0.144 0.851 C1 C2 #3 H2 1 1 5 0 109.400 110.549 -1.149 0.019 0.636 O1 C2 #3 C9 6 1 1 0 107.037 108.133 -1.096 0.026 0.992 O1 C2 #3 H2 6 1 5 0 108.088 108.577 -0.489 0.004 0.781 C9 C2 #3 H2 1 1 5 0 106.661 110.549 -3.888 0.216 0.636 C2 O1 #4 C3 1 6 1 0 112.662 106.926 5.736 0.829 1.197 O1 C3 #5 C4 6 1 1 0 107.325 108.133 -0.808 0.014 0.992 O1 C3 #5 C7 6 1 1 0 113.255 108.133 5.122 0.550 0.992 O1 C3 #5 H3 6 1 5 0 108.429 108.577 -0.148 0.000 0.781 C4 C3 #5 C7 1 1 1 0 108.444 109.608 -1.164 0.025 0.851 C4 C3 #5 H3 1 1 5 0 107.838 110.549 -2.711 0.104 0.636 C7 C3 #5 H3 1 1 5 0 111.338 110.549 0.789 0.009 0.636 C3 C4 #6 C5 1 1 1 0 111.085 109.608 1.477 0.040 0.851 C3 C4 #6 O3 1 1 6 0 110.273 108.133 2.140 0.098 0.992 C3 C4 #6 H4 1 1 5 0 110.665 110.549 0.116 0.000 0.636 C5 C4 #6 O3 1 1 6 0 108.659 108.133 0.526 0.006 0.992 C5 C4 #6 H4 1 1 5 0 110.343 110.549 -0.206 0.001 0.636 O3 C4 #6 H4 6 1 5 0 105.658 108.577 -2.919 0.149 0.781 C4 C5 #7 C6 1 1 1 0 109.792 109.608 0.184 0.001 0.851 C4 C5 #7 O4 1 1 6 0 109.120 108.133 0.987 0.021 0.992 C4 C5 #7 H5 1 1 5 0 109.127 110.549 -1.422 0.028 0.636 C6 C5 #7 O4 1 1 6 0 111.210 108.133 3.077 0.202 0.992 C6 C5 #7 H5 1 1 5 0 110.313 110.549 -0.236 0.001 0.636 O4 C5 #7 H5 6 1 5 0 107.218 108.577 -1.359 0.032 0.781 C5 C6 #8 O2 1 1 6 0 110.484 108.133 2.351 0.118 0.992 C5 C6 #8 C10 1 1 1 0 111.472 109.608 1.864 0.064 0.851 C5 C6 #8 H6 1 1 5 0 111.052 110.549 0.503 0.004 0.636 O2 C6 #8 C10 6 1 1 0 107.463 108.133 -0.670 0.010 0.992 O2 C6 #8 H6 6 1 5 0 108.258 108.577 -0.319 0.002 0.781 C10 C6 #8 H6 1 1 5 0 107.970 110.549 -2.579 0.094 0.636 C6 O2 #9 C7 1 6 1 0 112.208 106.926 5.282 0.705 1.197 S1 C7 #10 C3 15 1 1 0 109.963 107.397 2.566 0.105 0.743 S1 C7 #10 O2 15 1 6 0 109.095 112.012 -2.917 0.242 1.273 S1 C7 #10 H7 15 1 5 0 107.014 109.609 -2.595 0.087 0.576 C3 C7 #10 O2 1 1 6 0 110.395 108.133 2.262 0.110 0.992 C3 C7 #10 H7 1 1 5 0 111.222 110.549 0.673 0.006 0.636 O2 C7 #10 H7 6 1 5 0 109.068 108.577 0.491 0.004 0.781 C1 C8 #11 N1 1 4 42 0 179.556 180.000 -0.444 0.002 0.463 C2 C9 #13 H8 1 1 5 0 111.380 110.549 0.831 0.010 0.636 C2 C9 #13 H9 1 1 5 0 111.686 110.549 1.137 0.018 0.636 C2 C9 #13 H10 1 1 5 0 109.984 110.549 -0.565 0.004 0.636 H8 C9 #13 H9 5 1 5 0 109.048 108.836 0.212 0.001 0.516 H8 C9 #13 H10 5 1 5 0 108.386 108.836 -0.450 0.002 0.516 H9 C9 #13 H10 5 1 5 0 106.172 108.836 -2.664 0.082 0.516 C4 O3 #14 H13 1 6 21 0 105.592 106.503 -0.911 0.015 0.793 C5 O4 #15 H14 1 6 21 0 105.483 106.503 -1.020 0.018 0.793 C6 C10 #16 O5 1 1 6 0 109.516 108.133 1.383 0.041 0.992 C6 C10 #16 H11 1 1 5 0 111.743 110.549 1.194 0.020 0.636 C6 C10 #16 H12 1 1 5 0 111.131 110.549 0.582 0.005 0.636 O5 C10 #16 H11 6 1 5 0 108.205 108.577 -0.372 0.002 0.781 O5 C10 #16 H12 6 1 5 0 107.182 108.577 -1.395 0.034 0.781 H11 C10 #16 H12 5 1 5 0 108.915 108.836 0.079 0.000 0.516 C10 O5 #17 H15 1 6 21 0 105.616 106.503 -0.887 0.014 0.793 TOTAL ANGLE STRAIN ENERGY = 5.3291 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C7 1 15 1 0 97.818 0.483 0.035 0.005 0.125 C7 S1 #1 C1 1 15 1 0 97.818 0.483 0.022 0.003 0.125 S1 C1 #2 C2 15 1 1 0 109.580 2.183 0.035 0.042 0.217 C2 C1 #2 S1 1 1 15 0 109.580 2.183 0.037 0.028 0.139 S1 C1 #2 C8 15 1 4 0 111.451 -0.981 0.035 -0.043 0.500 C8 C1 #2 S1 4 1 15 0 111.451 -0.981 0.017 -0.012 0.300 S1 C1 #2 H1 15 1 5 0 106.230 -3.379 0.035 -0.076 0.255 H1 C1 #2 S1 5 1 15 0 106.230 -3.379 0.003 0.000 0.018 C2 C1 #2 C8 1 1 4 0 112.178 1.913 0.037 0.053 0.300 C8 C1 #2 C2 4 1 1 0 112.178 1.913 0.017 0.024 0.300 C2 C1 #2 H1 1 1 5 0 108.761 -1.788 0.037 -0.038 0.227 H1 C1 #2 C2 5 1 1 0 108.761 -1.788 0.003 -0.001 0.070 C8 C1 #2 H1 4 1 5 0 108.423 -2.994 0.017 -0.037 0.300 H1 C1 #2 C8 5 1 4 0 108.423 -2.994 0.003 -0.002 0.100 C1 C2 #3 O1 1 1 6 0 112.954 4.821 0.037 0.078 0.173 O1 C2 #3 C1 6 1 1 0 112.954 4.821 0.021 0.108 0.417 C1 C2 #3 C9 1 1 1 0 112.418 2.810 0.037 0.054 0.206 C9 C2 #3 C1 1 1 1 0 112.418 2.810 0.021 0.030 0.206 C1 C2 #3 H2 1 1 5 0 109.400 -1.149 0.037 -0.024 0.227 H2 C2 #3 C1 5 1 1 0 109.400 -1.149 0.006 -0.001 0.070 O1 C2 #3 C9 6 1 1 0 107.037 -1.096 0.021 -0.025 0.417 C9 C2 #3 O1 1 1 6 0 107.037 -1.096 0.021 -0.010 0.173 O1 C2 #3 H2 6 1 5 0 108.088 -0.489 0.021 -0.011 0.436 H2 C2 #3 O1 5 1 6 0 108.088 -0.489 0.006 0.000 0.013 C9 C2 #3 H2 1 1 5 0 106.661 -3.888 0.021 -0.046 0.227 H2 C2 #3 C9 5 1 1 0 106.661 -3.888 0.006 -0.004 0.070 C2 O1 #4 C3 1 6 1 0 112.662 5.736 0.021 0.095 0.309 C3 O1 #4 C2 1 6 1 0 112.662 5.736 0.022 0.100 0.309 O1 C3 #5 C4 6 1 1 0 107.325 -0.808 0.022 -0.019 0.417 C4 C3 #5 O1 1 1 6 0 107.325 -0.808 0.026 -0.009 0.173 O1 C3 #5 C7 6 1 1 0 113.255 5.122 0.022 0.120 0.417 C7 C3 #5 O1 1 1 6 0 113.255 5.122 0.032 0.071 0.173 O1 C3 #5 H3 6 1 5 0 108.429 -0.148 0.022 -0.004 0.436 H3 C3 #5 O1 5 1 6 0 108.429 -0.148 0.006 0.000 0.013 C4 C3 #5 C7 1 1 1 0 108.444 -1.164 0.026 -0.015 0.206 C7 C3 #5 C4 1 1 1 0 108.444 -1.164 0.032 -0.019 0.206 C4 C3 #5 H3 1 1 5 0 107.838 -2.711 0.026 -0.040 0.227 H3 C3 #5 C4 5 1 1 0 107.838 -2.711 0.006 -0.003 0.070 C7 C3 #5 H3 1 1 5 0 111.338 0.789 0.032 0.014 0.227 H3 C3 #5 C7 5 1 1 0 111.338 0.789 0.006 0.001 0.070 C3 C4 #6 C5 1 1 1 0 111.085 1.477 0.026 0.020 0.206 C5 C4 #6 C3 1 1 1 0 111.085 1.477 0.023 0.018 0.206 C3 C4 #6 O3 1 1 6 0 110.273 2.140 0.026 0.024 0.173 O3 C4 #6 C3 6 1 1 0 110.273 2.140 0.019 0.043 0.417 C3 C4 #6 H4 1 1 5 0 110.665 0.116 0.026 0.002 0.227 H4 C4 #6 C3 5 1 1 0 110.665 0.116 0.004 0.000 0.070 C5 C4 #6 O3 1 1 6 0 108.659 0.526 0.023 0.005 0.173 O3 C4 #6 C5 6 1 1 0 108.659 0.526 0.019 0.011 0.417 C5 C4 #6 H4 1 1 5 0 110.343 -0.206 0.023 -0.003 0.227 H4 C4 #6 C5 5 1 1 0 110.343 -0.206 0.004 0.000 0.070 O3 C4 #6 H4 6 1 5 0 105.658 -2.919 0.019 -0.062 0.436 H4 C4 #6 O3 5 1 6 0 105.658 -2.919 0.004 0.000 0.013 C4 C5 #7 C6 1 1 1 0 109.792 0.184 0.023 0.002 0.206 C6 C5 #7 C4 1 1 1 0 109.792 0.184 0.025 0.002 0.206 C4 C5 #7 O4 1 1 6 0 109.120 0.987 0.023 0.010 0.173 O4 C5 #7 C4 6 1 1 0 109.120 0.987 0.009 0.010 0.417 C4 C5 #7 H5 1 1 5 0 109.127 -1.422 0.023 -0.019 0.227 H5 C5 #7 C4 5 1 1 0 109.127 -1.422 0.004 -0.001 0.070 C6 C5 #7 O4 1 1 6 0 111.210 3.077 0.025 0.033 0.173 O4 C5 #7 C6 6 1 1 0 111.210 3.077 0.009 0.031 0.417 C6 C5 #7 H5 1 1 5 0 110.313 -0.236 0.025 -0.003 0.227 H5 C5 #7 C6 5 1 1 0 110.313 -0.236 0.004 0.000 0.070 O4 C5 #7 H5 6 1 5 0 107.218 -1.359 0.009 -0.014 0.436 H5 C5 #7 O4 5 1 6 0 107.218 -1.359 0.004 0.000 0.013 C5 C6 #8 O2 1 1 6 0 110.484 2.351 0.025 0.025 0.173 O2 C6 #8 C5 6 1 1 0 110.484 2.351 0.024 0.059 0.417 C5 C6 #8 C10 1 1 1 0 111.472 1.864 0.025 0.024 0.206 C10 C6 #8 C5 1 1 1 0 111.472 1.864 0.024 0.023 0.206 C5 C6 #8 H6 1 1 5 0 111.052 0.503 0.025 0.007 0.227 H6 C6 #8 C5 5 1 1 0 111.052 0.503 0.005 0.000 0.070 O2 C6 #8 C10 6 1 1 0 107.463 -0.670 0.024 -0.017 0.417 C10 C6 #8 O2 1 1 6 0 107.463 -0.670 0.024 -0.007 0.173 O2 C6 #8 H6 6 1 5 0 108.258 -0.319 0.024 -0.008 0.436 H6 C6 #8 O2 5 1 6 0 108.258 -0.319 0.005 0.000 0.013 C10 C6 #8 H6 1 1 5 0 107.970 -2.579 0.024 -0.035 0.227 H6 C6 #8 C10 5 1 1 0 107.970 -2.579 0.005 -0.002 0.070 C6 O2 #9 C7 1 6 1 0 112.208 5.282 0.024 0.099 0.309 C7 O2 #9 C6 1 6 1 0 112.208 5.282 0.011 0.043 0.309 S1 C7 #10 C3 15 1 1 0 109.963 2.566 0.022 0.030 0.217 C3 C7 #10 S1 1 1 15 0 109.963 2.566 0.032 0.028 0.139 S1 C7 #10 O2 15 1 6 0 109.095 -2.917 0.022 -0.080 0.500 O2 C7 #10 S1 6 1 15 0 109.095 -2.917 0.011 -0.023 0.300 S1 C7 #10 H7 15 1 5 0 107.014 -2.595 0.022 -0.036 0.255 H7 C7 #10 S1 5 1 15 0 107.014 -2.595 0.003 0.000 0.018 C3 C7 #10 O2 1 1 6 0 110.395 2.262 0.032 0.031 0.173 O2 C7 #10 C3 6 1 1 0 110.395 2.262 0.011 0.025 0.417 C3 C7 #10 H7 1 1 5 0 111.222 0.673 0.032 0.012 0.227 H7 C7 #10 C3 5 1 1 0 111.222 0.673 0.003 0.000 0.070 O2 C7 #10 H7 6 1 5 0 109.068 0.491 0.011 0.006 0.436 H7 C7 #10 O2 5 1 6 0 109.068 0.491 0.003 0.000 0.013 C2 C9 #13 H8 1 1 5 0 111.380 0.831 0.021 0.010 0.227 H8 C9 #13 C2 5 1 1 0 111.380 0.831 0.001 0.000 0.070 C2 C9 #13 H9 1 1 5 0 111.686 1.137 0.021 0.013 0.227 H9 C9 #13 C2 5 1 1 0 111.686 1.137 0.002 0.000 0.070 C2 C9 #13 H10 1 1 5 0 109.984 -0.565 0.021 -0.007 0.227 H10 C9 #13 C2 5 1 1 0 109.984 -0.565 0.003 0.000 0.070 H8 C9 #13 H9 5 1 5 0 109.048 0.212 0.001 0.000 0.115 H9 C9 #13 H8 5 1 5 0 109.048 0.212 0.002 0.000 0.115 H8 C9 #13 H10 5 1 5 0 108.386 -0.450 0.001 0.000 0.115 H10 C9 #13 H8 5 1 5 0 108.386 -0.450 0.003 0.000 0.115 H9 C9 #13 H10 5 1 5 0 106.172 -2.664 0.002 -0.002 0.115 H10 C9 #13 H9 5 1 5 0 106.172 -2.664 0.003 -0.002 0.115 C4 O3 #14 H13 1 6 21 0 105.592 -0.911 0.019 -0.011 0.256 H13 O3 #14 C4 21 6 1 0 105.592 -0.911 0.006 -0.002 0.143 C5 O4 #15 H14 1 6 21 0 105.483 -1.020 0.009 -0.006 0.256 H14 O4 #15 C5 21 6 1 0 105.483 -1.020 0.007 -0.003 0.143 C6 C10 #16 O5 1 1 6 0 109.516 1.383 0.024 0.014 0.173 O5 C10 #16 C6 6 1 1 0 109.516 1.383 0.012 0.017 0.417 C6 C10 #16 H11 1 1 5 0 111.743 1.194 0.024 0.016 0.227 H11 C10 #16 C6 5 1 1 0 111.743 1.194 0.001 0.000 0.070 C6 C10 #16 H12 1 1 5 0 111.131 0.582 0.024 0.008 0.227 H12 C10 #16 C6 5 1 1 0 111.131 0.582 0.002 0.000 0.070 O5 C10 #16 H11 6 1 5 0 108.205 -0.372 0.012 -0.005 0.436 H11 C10 #16 O5 5 1 6 0 108.205 -0.372 0.001 0.000 0.013 O5 C10 #16 H12 6 1 5 0 107.182 -1.395 0.012 -0.018 0.436 H12 C10 #16 O5 5 1 6 0 107.182 -1.395 0.002 0.000 0.013 H11 C10 #16 H12 5 1 5 0 108.915 0.079 0.001 0.000 0.115 H12 C10 #16 H11 5 1 5 0 108.915 0.079 0.002 0.000 0.115 C10 O5 #17 H15 1 6 21 0 105.616 -0.887 0.012 -0.007 0.256 H15 O5 #17 C10 21 6 1 0 105.616 -0.887 0.005 -0.002 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7134 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 C2 #3 O1 15 1 1 6 0 62.565 0.001 0.000 0.000 0.300 S1 C1 #2 C2 #3 C9 15 1 1 1 0 -176.175 0.002 -0.714 0.698 0.000 S1 C1 #2 C2 #3 H2 15 1 1 5 0 -57.874 0.414 1.142 -0.644 0.367 S1 C7 #10 C3 #5 O1 15 1 1 6 0 -62.407 0.001 0.000 0.000 0.300 S1 C7 #10 C3 #5 C4 15 1 1 1 0 178.580 0.000 -0.714 0.698 0.000 S1 C7 #10 C3 #5 H3 15 1 1 5 0 60.093 0.372 1.142 -0.644 0.367 S1 C7 #10 O2 #9 C6 15 1 6 1 0 175.920 0.002 0.000 0.000 0.200 C1 S1 #1 C7 #10 C3 1 15 1 1 0 52.768 -0.718 -1.047 0.170 0.398 C1 S1 #1 C7 #10 O2 1 15 1 6 0 173.974 0.010 0.000 0.000 0.400 C1 S1 #1 C7 #10 H7 1 15 1 5 0 -68.156 0.605 1.143 -0.231 0.447 C1 C2 #3 O1 #4 C3 1 1 6 1 0 -66.045 0.171 -0.681 0.755 0.755 C1 C2 #3 C9 #13 H8 1 1 1 5 0 54.780 0.088 0.639 -0.630 0.264 C1 C2 #3 C9 #13 H9 1 1 1 5 0 -67.419 -0.085 0.639 -0.630 0.264 C1 C2 #3 C9 #13 H10 1 1 1 5 0 174.965 0.001 0.639 -0.630 0.264 C2 C1 #2 S1 #1 C7 1 1 15 1 0 -52.858 -0.718 -1.047 0.170 0.398 C2 O1 #4 C3 #5 C4 1 6 1 1 0 -174.462 0.021 -0.681 0.755 0.755 C2 O1 #4 C3 #5 C7 1 6 1 1 0 65.883 0.167 -0.681 0.755 0.755 C2 O1 #4 C3 #5 H3 1 6 1 5 0 -58.218 0.668 0.571 0.319 0.570 O1 C2 #3 C1 #2 C8 6 1 1 4 0 -61.779 0.001 0.000 0.000 0.300 O1 C2 #3 C1 #2 H1 6 1 1 5 0 178.294 0.001 -0.654 1.072 0.279 O1 C2 #3 C9 #13 H8 6 1 1 5 0 179.367 0.000 -0.654 1.072 0.279 O1 C2 #3 C9 #13 H9 6 1 1 5 0 57.168 0.254 -0.654 1.072 0.279 O1 C2 #3 C9 #13 H10 6 1 1 5 0 -60.448 0.323 -0.654 1.072 0.279 O1 C3 #5 C4 #6 C5 6 1 1 1 0 -176.708 0.009 -0.688 1.757 0.477 O1 C3 #5 C4 #6 O3 6 1 1 6 0 62.764 1.407 0.408 1.397 0.961 O1 C3 #5 C4 #6 H4 6 1 1 5 0 -53.777 0.185 -0.654 1.072 0.279 O1 C3 #5 C7 #10 O2 6 1 1 6 0 177.170 0.009 0.408 1.397 0.961 O1 C3 #5 C7 #10 H7 6 1 1 5 0 55.953 0.229 -0.654 1.072 0.279 C3 O1 #4 C2 #3 C9 1 6 1 1 0 169.695 0.072 -0.681 0.755 0.755 C3 O1 #4 C2 #3 H2 1 6 1 5 0 55.141 0.673 0.571 0.319 0.570 C3 C4 #6 C5 #7 C6 1 1 1 1 0 53.179 0.529 0.103 0.681 0.332 C3 C4 #6 C5 #7 O4 1 1 1 6 0 175.301 0.018 -0.688 1.757 0.477 C3 C4 #6 C5 #7 H5 1 1 1 5 0 -67.839 -0.089 0.639 -0.630 0.264 C3 C4 #6 O3 #14 H13 1 1 6 21 0 -52.413 0.179 0.000 0.270 0.237 C3 C7 #10 O2 #9 C6 1 1 6 1 0 -63.138 0.112 -0.681 0.755 0.755 C4 C3 #5 C7 #10 O2 1 1 1 6 0 58.157 0.744 -0.688 1.757 0.477 C4 C3 #5 C7 #10 H7 1 1 1 5 0 -63.060 -0.035 0.639 -0.630 0.264 C4 C5 #7 C6 #8 O2 1 1 1 6 0 -55.332 0.656 -0.688 1.757 0.477 C4 C5 #7 C6 #8 C10 1 1 1 1 0 -174.750 0.012 0.103 0.681 0.332 C4 C5 #7 C6 #8 H6 1 1 1 5 0 64.810 -0.056 0.639 -0.630 0.264 C4 C5 #7 O4 #15 H14 1 1 6 21 0 48.766 0.173 0.000 0.270 0.237 C5 C4 #6 C3 #5 C7 1 1 1 1 0 -54.023 0.536 0.103 0.681 0.332 C5 C4 #6 C3 #5 H3 1 1 1 5 0 66.659 -0.077 0.639 -0.630 0.264 C5 C4 #6 O3 #14 H13 1 1 6 21 0 -174.386 0.008 0.000 0.270 0.237 C5 C6 #8 O2 #9 C7 1 1 6 1 0 61.453 0.080 -0.681 0.755 0.755 C5 C6 #8 C10 #16 O5 1 1 1 6 0 178.476 0.002 -0.688 1.757 0.477 C5 C6 #8 C10 #16 H11 1 1 1 5 0 -61.643 -0.016 0.639 -0.630 0.264 C5 C6 #8 C10 #16 H12 1 1 1 5 0 60.247 0.003 0.639 -0.630 0.264 C6 C5 #7 C4 #6 O3 1 1 1 6 0 174.657 0.023 -0.688 1.757 0.477 C6 C5 #7 C4 #6 H4 1 1 1 5 0 -69.938 -0.109 0.639 -0.630 0.264 C6 C5 #7 O4 #15 H14 1 1 6 21 0 170.029 0.024 0.000 0.270 0.237 C6 O2 #9 C7 #10 H7 1 6 1 5 0 59.351 0.667 0.571 0.319 0.570 C6 C10 #16 O5 #17 H15 1 1 6 21 0 -49.072 0.173 0.000 0.270 0.237 O2 C6 #8 C5 #7 O4 6 1 1 6 0 -176.200 0.016 0.408 1.397 0.961 O2 C6 #8 C5 #7 H5 6 1 1 5 0 64.969 0.419 -0.654 1.072 0.279 O2 C6 #8 C10 #16 O5 6 1 1 6 0 57.281 1.308 0.408 1.397 0.961 O2 C6 #8 C10 #16 H11 6 1 1 5 0 177.163 0.004 -0.654 1.072 0.279 O2 C6 #8 C10 #16 H12 6 1 1 5 0 -60.947 0.334 -0.654 1.072 0.279 O2 C7 #10 C3 #5 H3 6 1 1 5 0 -60.330 0.320 -0.654 1.072 0.279 C7 S1 #1 C1 #2 C8 1 15 1 4 0 71.908 0.038 0.000 0.000 0.400 C7 S1 #1 C1 #2 H1 1 15 1 5 0 -170.186 0.031 1.143 -0.231 0.447 C7 C3 #5 C4 #6 O3 1 1 1 6 0 -174.551 0.024 -0.688 1.757 0.477 C7 C3 #5 C4 #6 H4 1 1 1 5 0 68.909 -0.100 0.639 -0.630 0.264 C7 O2 #9 C6 #8 C10 1 6 1 1 0 -176.734 0.007 -0.681 0.755 0.755 C7 O2 #9 C6 #8 H6 1 6 1 5 0 -60.352 0.668 0.571 0.319 0.570 C8 C1 #2 C2 #3 C9 4 1 1 1 0 59.481 0.000 0.000 0.000 0.300 C8 C1 #2 C2 #3 H2 4 1 1 5 0 177.782 0.001 0.000 0.000 0.300 C9 C2 #3 C1 #2 H1 1 1 1 5 0 -60.446 0.000 0.639 -0.630 0.264 O3 C4 #6 C3 #5 H3 6 1 1 5 0 -53.869 0.187 -0.654 1.072 0.279 O3 C4 #6 C5 #7 O4 6 1 1 6 0 -63.222 1.416 0.408 1.397 0.961 O3 C4 #6 C5 #7 H5 6 1 1 5 0 53.639 0.182 -0.654 1.072 0.279 O4 C5 #7 C4 #6 H4 6 1 1 5 0 52.183 0.153 -0.654 1.072 0.279 O4 C5 #7 C6 #8 C10 6 1 1 1 0 64.382 0.942 -0.688 1.757 0.477 O4 C5 #7 C6 #8 H6 6 1 1 5 0 -56.058 0.231 -0.654 1.072 0.279 C10 C6 #8 C5 #7 H5 1 1 1 5 0 -54.449 0.094 0.639 -0.630 0.264 O5 C10 #16 C6 #8 H6 6 1 1 5 0 -59.290 0.299 -0.654 1.072 0.279 H1 C1 #2 C2 #3 H2 5 1 1 5 0 57.855 -0.775 0.284 -1.386 0.314 H2 C2 #3 C9 #13 H8 5 1 1 5 0 -65.123 -0.933 0.284 -1.386 0.314 H2 C2 #3 C9 #13 H9 5 1 1 5 0 172.678 -0.010 0.284 -1.386 0.314 H2 C2 #3 C9 #13 H10 5 1 1 5 0 55.062 -0.703 0.284 -1.386 0.314 H3 C3 #5 C4 #6 H4 5 1 1 5 0 -170.409 -0.017 0.284 -1.386 0.314 H3 C3 #5 C7 #10 H7 5 1 1 5 0 178.453 0.000 0.284 -1.386 0.314 H4 C4 #6 C5 #7 H5 5 1 1 5 0 169.044 -0.022 0.284 -1.386 0.314 H4 C4 #6 O3 #14 H13 5 1 6 21 0 67.207 0.191 0.596 -0.276 0.346 H5 C5 #7 C6 #8 H6 5 1 1 5 0 -174.889 -0.005 0.284 -1.386 0.314 H5 C5 #7 O4 #15 H14 5 1 6 21 0 -69.300 0.182 0.596 -0.276 0.346 H6 C6 #8 C10 #16 H11 5 1 1 5 0 60.591 -0.840 0.284 -1.386 0.314 H6 C6 #8 C10 #16 H12 5 1 1 5 0 -177.519 -0.001 0.284 -1.386 0.314 H11 C10 #16 O5 #17 H15 5 1 6 21 0 -171.099 0.015 0.596 -0.276 0.346 H12 C10 #16 O5 #17 H15 5 1 6 21 0 71.587 0.175 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 11.5492 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 106.810 18.892 52.904 -34.012 86.773 1.146 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 S1 #1 3.172 1.010 2.161 -1.151 19.914 4.057 0.117 C3 #5 C1 #2 3.000 0.855 1.645 -0.790 9.832 3.938 0.068 C4 #6 S1 #1 4.132 -0.128 0.148 -0.276 -7.670 4.180 0.128 C4 #6 C1 #2 4.405 -0.049 0.016 -0.065 8.974 3.938 0.068 C4 #6 C2 #3 3.713 -0.057 0.142 -0.199 5.188 3.938 0.068 C5 #7 S1 #1 4.585 -0.101 0.038 -0.140 -9.227 4.180 0.128 C5 #7 O1 #4 3.765 -0.068 0.069 -0.137 -10.237 3.771 0.068 C6 #8 S1 #1 3.996 -0.117 0.226 -0.344 -7.928 4.180 0.128 C6 #8 O1 #4 4.205 -0.050 0.016 -0.066 -12.238 3.771 0.068 C6 #8 C3 #5 2.903 1.318 2.294 -0.976 6.613 3.938 0.068 O2 #9 C1 #2 4.064 -0.057 0.026 -0.083 -14.579 3.771 0.068 O2 #9 C2 #3 4.301 -0.045 0.012 -0.057 -11.966 3.771 0.068 O2 #9 O1 #4 3.725 -0.071 0.042 -0.113 20.689 3.558 0.076 O2 #9 C4 #6 2.867 0.881 1.683 -0.802 -13.388 3.771 0.068 C7 #10 C2 #3 3.001 0.851 1.640 -0.788 11.657 3.938 0.068 C7 #10 C5 #7 2.887 1.406 2.415 -1.009 12.108 3.938 0.068 C8 #11 O1 #4 3.001 0.721 1.427 -0.706 -16.325 3.909 0.064 C8 #11 C3 #5 3.673 -0.025 0.229 -0.254 8.919 4.053 0.067 C8 #11 C7 #10 3.244 0.393 0.960 -0.567 13.769 4.053 0.067 N1 #12 S1 #1 3.726 -0.019 0.517 -0.535 16.903 4.162 0.130 N1 #12 C2 #3 3.521 -0.017 0.262 -0.279 -10.880 3.914 0.070 N1 #12 O1 #4 3.773 -0.071 0.064 -0.135 27.100 3.742 0.071 N1 #12 C3 #5 4.476 -0.046 0.012 -0.058 -11.445 3.914 0.070 N1 #12 C7 #10 3.978 -0.069 0.057 -0.126 -23.425 3.914 0.070 C9 #13 S1 #1 4.174 -0.128 0.130 -0.259 0.000 4.180 0.128 C9 #13 C3 #5 3.700 -0.055 0.149 -0.204 0.000 3.938 0.068 C9 #13 C7 #10 4.429 -0.048 0.015 -0.063 0.000 3.938 0.068 C9 #13 C8 #11 3.019 1.139 2.039 -0.900 0.000 4.053 0.067 C9 #13 N1 #12 3.767 -0.066 0.113 -0.179 0.000 3.914 0.070 O3 #14 C2 #3 4.130 -0.054 0.021 -0.075 -15.124 3.771 0.068 O3 #14 O1 #4 2.840 0.471 1.130 -0.659 32.814 3.558 0.076 O3 #14 C6 #8 3.761 -0.068 0.070 -0.138 -12.443 3.771 0.068 O3 #14 C7 #10 3.771 -0.068 0.068 -0.136 -22.607 3.771 0.068 O4 #15 C3 #5 3.771 -0.068 0.068 -0.136 -12.410 3.771 0.068 O4 #15 O2 #9 3.702 -0.072 0.046 -0.118 25.278 3.558 0.076 O4 #15 C7 #10 4.168 -0.052 0.018 -0.070 -27.300 3.771 0.068 O4 #15 O3 #14 2.840 0.472 1.131 -0.659 39.851 3.558 0.076 C10 #16 S1 #1 5.037 -0.064 0.011 -0.075 -8.408 4.180 0.128 C10 #16 C3 #5 4.297 -0.055 0.022 -0.076 5.988 3.938 0.068 C10 #16 C4 #6 3.876 -0.067 0.083 -0.150 4.974 3.938 0.068 C10 #16 C7 #10 3.702 -0.055 0.148 -0.203 9.479 3.938 0.068 C10 #16 O4 #15 2.996 0.454 1.059 -0.605 -15.570 3.771 0.068 O5 #17 C5 #7 3.782 -0.068 0.065 -0.133 -12.376 3.771 0.068 O5 #17 O2 #9 2.769 0.706 1.481 -0.775 33.639 3.558 0.076 O5 #17 C7 #10 4.079 -0.057 0.025 -0.081 -27.892 3.771 0.068 H1 #18 O1 #4 3.410 -0.034 0.025 -0.060 0.000 3.325 0.035 H1 #18 C7 #10 3.724 -0.027 0.018 -0.045 0.000 3.599 0.028 H1 #18 N1 #12 3.162 0.002 0.131 -0.129 0.000 3.563 0.030 H1 #18 C9 #13 2.789 0.277 0.570 -0.293 0.000 3.599 0.028 H2 #19 S1 #1 2.925 0.765 1.367 -0.602 0.000 3.929 0.044 H2 #19 C3 #5 2.593 0.717 1.184 -0.467 0.000 3.599 0.028 H2 #19 C7 #10 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028 H2 #19 C8 #11 3.444 -0.013 0.076 -0.089 0.000 3.763 0.025 H2 #19 H1 #18 2.475 0.057 0.198 -0.141 0.000 2.970 0.022 H3 #20 S1 #1 2.969 0.628 1.174 -0.546 0.000 3.929 0.044 H3 #20 C1 #2 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028 H3 #20 C2 #3 2.623 0.627 1.061 -0.434 0.000 3.599 0.028 H3 #20 C5 #7 2.796 0.268 0.556 -0.289 0.000 3.599 0.028 H3 #20 C6 #8 3.316 -0.017 0.079 -0.096 0.000 3.599 0.028 H3 #20 O2 #9 2.725 0.134 0.391 -0.257 0.000 3.325 0.035 H3 #20 O3 #14 2.619 0.271 0.603 -0.332 0.000 3.325 0.035 H3 #20 H2 #19 2.335 0.171 0.376 -0.205 0.000 2.970 0.022 H4 #21 O1 #4 2.607 0.291 0.632 -0.342 0.000 3.325 0.035 H4 #21 C6 #8 2.835 0.216 0.480 -0.264 0.000 3.599 0.028 H4 #21 O2 #9 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035 H4 #21 C7 #10 2.812 0.245 0.523 -0.278 0.000 3.599 0.028 H4 #21 O4 #15 2.616 0.276 0.611 -0.334 0.000 3.325 0.035 H4 #21 H3 #20 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H5 #22 C3 #5 2.823 0.230 0.501 -0.271 0.000 3.599 0.028 H5 #22 O2 #9 2.749 0.111 0.355 -0.243 0.000 3.325 0.035 H5 #22 C7 #10 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H5 #22 O3 #14 2.604 0.296 0.641 -0.344 0.000 3.325 0.035 H5 #22 C10 #16 2.740 0.357 0.686 -0.328 0.000 3.599 0.028 H5 #22 H3 #20 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022 H5 #22 H4 #21 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #23 S1 #1 4.279 -0.036 0.015 -0.051 0.000 3.929 0.044 H6 #23 C3 #5 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H6 #23 C4 #6 2.802 0.259 0.543 -0.285 0.000 3.599 0.028 H6 #23 C7 #10 2.623 0.625 1.059 -0.434 0.000 3.599 0.028 H6 #23 O4 #15 2.696 0.164 0.440 -0.275 0.000 3.325 0.035 H6 #23 O5 #17 2.643 0.234 0.547 -0.313 0.000 3.325 0.035 H6 #23 H4 #21 2.689 -0.008 0.075 -0.082 0.000 2.970 0.022 H6 #23 H5 #22 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H7 #24 C1 #2 2.958 0.100 0.301 -0.201 0.000 3.599 0.028 H7 #24 C2 #3 3.372 -0.022 0.064 -0.086 0.000 3.599 0.028 H7 #24 O1 #4 2.749 0.111 0.354 -0.243 0.000 3.325 0.035 H7 #24 C4 #6 2.771 0.304 0.610 -0.306 0.000 3.599 0.028 H7 #24 C5 #7 3.268 -0.012 0.094 -0.105 0.000 3.599 0.028 H7 #24 C6 #8 2.623 0.625 1.059 -0.434 0.000 3.599 0.028 H7 #24 C8 #11 2.900 0.269 0.540 -0.271 0.000 3.763 0.025 H7 #24 N1 #12 3.342 -0.024 0.067 -0.090 0.000 3.563 0.030 H7 #24 H3 #20 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022 H7 #24 H4 #21 2.645 -0.001 0.091 -0.092 0.000 2.970 0.022 H7 #24 H6 #23 2.383 0.121 0.301 -0.180 0.000 2.970 0.022 H8 #25 C1 #2 2.781 0.289 0.588 -0.299 0.000 3.599 0.028 H8 #25 O1 #4 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035 H8 #25 C8 #11 3.320 0.005 0.118 -0.113 0.000 3.763 0.025 H8 #25 H1 #18 2.570 0.018 0.128 -0.111 0.000 2.970 0.022 H8 #25 H2 #19 2.505 0.042 0.173 -0.131 0.000 2.970 0.022 H9 #26 C1 #2 2.885 0.161 0.397 -0.236 0.000 3.599 0.028 H9 #26 O1 #4 2.638 0.242 0.559 -0.317 0.000 3.325 0.035 H9 #26 C8 #11 2.782 0.469 0.823 -0.354 0.000 3.763 0.025 H9 #26 N1 #12 3.213 -0.009 0.108 -0.117 0.000 3.563 0.030 H9 #26 H2 #19 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H10 #27 C1 #2 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028 H10 #27 O1 #4 2.638 0.240 0.557 -0.317 0.000 3.325 0.035 H10 #27 H2 #19 2.418 0.093 0.257 -0.164 0.000 2.970 0.022 H11 #28 C5 #7 2.816 0.239 0.515 -0.276 0.000 3.599 0.028 H11 #28 O2 #9 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035 H11 #28 O4 #15 2.720 0.139 0.399 -0.260 0.000 3.325 0.035 H11 #28 H5 #22 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022 H11 #28 H6 #23 2.502 0.043 0.175 -0.131 0.000 2.970 0.022 H12 #29 C5 #7 2.796 0.266 0.554 -0.288 0.000 3.599 0.028 H12 #29 O2 #9 2.672 0.194 0.486 -0.292 0.000 3.325 0.035 H12 #29 O4 #15 3.396 -0.035 0.027 -0.061 0.000 3.325 0.035 H12 #29 H5 #22 2.553 0.023 0.139 -0.115 0.000 2.970 0.022 H12 #29 H6 #23 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #30 O1 #4 2.374 -0.018 0.031 -0.049 -30.691 2.469 0.019 H13 #30 C3 #5 2.507 0.392 0.766 -0.374 10.910 3.276 0.033 H13 #30 C5 #7 3.242 -0.033 0.038 -0.071 8.473 3.276 0.033 H13 #30 H3 #20 2.758 -0.021 0.025 -0.046 0.000 2.792 0.021 H13 #30 H4 #21 2.284 0.083 0.238 -0.156 0.000 2.792 0.021 H14 #31 C4 #6 2.446 0.546 0.984 -0.438 11.176 3.276 0.033 H14 #31 C6 #8 3.259 -0.033 0.035 -0.068 8.430 3.276 0.033 H14 #31 O3 #14 2.343 -0.017 0.036 -0.053 -37.738 2.469 0.019 H14 #31 H4 #21 2.686 -0.020 0.035 -0.054 0.000 2.792 0.021 H14 #31 H5 #22 2.312 0.064 0.208 -0.144 0.000 2.792 0.021 H15 #32 C6 #8 2.460 0.508 0.931 -0.423 11.115 3.276 0.033 H15 #32 O2 #9 2.262 -0.010 0.056 -0.067 -32.170 2.469 0.019 H15 #32 C7 #10 3.533 -0.028 0.012 -0.040 18.906 3.276 0.033 H15 #32 H6 #23 2.764 -0.021 0.024 -0.045 0.000 2.792 0.021 H15 #32 H11 #28 2.834 -0.021 0.017 -0.038 0.000 2.792 0.021 H15 #32 H12 #29 2.329 0.055 0.192 -0.138 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-METHYL-6-PHENYL-1,2,3-OXATHIAZIN-4(3H)-OL 2,2-DIOXIDE TRI 981051407 New Structure Name/Conformational Index: CEWCUC10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO O1 #2 OP C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB C15 #17 CB C16 #18 CB C17 #19 CB C18 #20 CB H10 #21 HC H11 #22 HC H12 #23 HC H13 #24 HC H14 #25 HC H15 #26 HC H16 #27 HC H17 #28 HC H18 #29 HC H19 #30 HC H20 #31 HC H21 #32 HC H22 #33 HC H23 #34 HC H24 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 32 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37 C15 #17 37 C16 #18 37 C17 #19 37 C18 #20 37 H10 #21 5 H11 #22 5 H12 #23 5 H13 #24 5 H14 #25 5 H15 #26 5 H16 #27 5 H17 #28 5 H18 #29 5 H19 #30 5 H20 #31 5 H21 #32 5 H22 #33 5 H23 #34 5 H24 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000 C15 #17 0.000 C16 #18 0.000 C17 #19 0.000 C18 #20 0.000 H10 #21 0.000 H11 #22 0.000 H12 #23 0.000 H13 #24 0.000 H14 #25 0.000 H15 #26 0.000 H16 #27 0.000 H17 #28 0.000 H18 #29 0.000 H19 #30 0.000 H20 #31 0.000 H21 #32 0.000 H22 #33 0.000 H23 #34 0.000 H24 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.117 O1 #2 -0.700 C1 #3 -0.139 C2 #4 -0.150 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.139 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.139 C14 #16 -0.150 C15 #17 -0.150 C16 #18 -0.150 C17 #19 -0.150 C18 #20 -0.150 H10 #21 0.150 H11 #22 0.150 H12 #23 0.150 H13 #24 0.150 H14 #25 0.150 H15 #26 0.150 H16 #27 0.150 H17 #28 0.150 H18 #29 0.150 H19 #30 0.150 H20 #31 0.150 H21 #32 0.150 H22 #33 0.150 H23 #34 0.150 H24 #35 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 113.91584 Bond Stretching 5.71722 Angle Bending 1.41243 Out-of-Plane Bending 0.00210 Stretch-Bend -0.95397 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.02875 Total Torsion 0.02875 Nonbonded vdW Repulsion 78.51308 vdW Attraction -40.50741 Net vdW 38.00567 Electrostatic 69.70364 RMS gradient = 3.45E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 32 0 1.520 1.510 0.010 0.064 8.296 P1 #1 C1 #3 25 37 0 1.804 1.755 0.049 0.564 3.586 P1 #1 C7 #9 25 37 0 1.804 1.755 0.049 0.565 3.586 P1 #1 C13 #15 25 37 0 1.804 1.755 0.049 0.563 3.586 C1 #3 C2 #4 37 37 0 1.404 1.374 0.030 0.342 5.573 C1 #3 C6 #8 37 37 0 1.402 1.374 0.028 0.307 5.573 C2 #4 C3 #5 37 37 0 1.395 1.374 0.021 0.168 5.573 C2 #4 H10 #21 37 5 0 1.089 1.084 0.005 0.011 5.306 C3 #5 C4 #6 37 37 0 1.393 1.374 0.019 0.136 5.573 C3 #5 H11 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #6 C5 #7 37 37 0 1.394 1.374 0.020 0.147 5.573 C4 #6 H12 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C5 #7 C6 #8 37 37 0 1.396 1.374 0.022 0.193 5.573 C5 #7 H13 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #8 H14 #25 37 5 0 1.087 1.084 0.003 0.003 5.306 C7 #9 C8 #10 37 37 0 1.404 1.374 0.030 0.340 5.573 C7 #9 C12 #14 37 37 0 1.402 1.374 0.028 0.307 5.573 C8 #10 C9 #11 37 37 0 1.395 1.374 0.021 0.170 5.573 C8 #10 H15 #26 37 5 0 1.089 1.084 0.005 0.011 5.306 C9 #11 C10 #12 37 37 0 1.393 1.374 0.019 0.138 5.573 C9 #11 H16 #27 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #12 C11 #13 37 37 0 1.394 1.374 0.020 0.147 5.573 C10 #12 H17 #28 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #13 C12 #14 37 37 0 1.396 1.374 0.022 0.193 5.573 C11 #13 H18 #29 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #14 H19 #30 37 5 0 1.087 1.084 0.003 0.003 5.306 C13 #15 C14 #16 37 37 0 1.404 1.374 0.030 0.342 5.573 C13 #15 C18 #20 37 37 0 1.403 1.374 0.029 0.309 5.573 C14 #16 C15 #17 37 37 0 1.395 1.374 0.021 0.169 5.573 C14 #16 H20 #31 37 5 0 1.089 1.084 0.005 0.011 5.306 C15 #17 C16 #18 37 37 0 1.393 1.374 0.019 0.138 5.573 C15 #17 H21 #32 37 5 0 1.087 1.084 0.003 0.004 5.306 C16 #18 C17 #19 37 37 0 1.394 1.374 0.020 0.148 5.573 C16 #18 H22 #33 37 5 0 1.087 1.084 0.003 0.003 5.306 C17 #19 C18 #20 37 37 0 1.396 1.374 0.022 0.191 5.573 C17 #19 H23 #34 37 5 0 1.087 1.084 0.003 0.004 5.306 C18 #20 H24 #35 37 5 0 1.087 1.084 0.003 0.003 5.306 TOTAL BOND STRAIN ENERGY = 5.7172 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 C1 32 25 37 0 110.846 113.430 -2.584 0.163 1.097 O1 P1 #1 C7 32 25 37 0 110.844 113.430 -2.586 0.164 1.097 O1 P1 #1 C13 32 25 37 0 110.850 113.430 -2.580 0.163 1.097 C1 P1 #1 C7 37 25 37 0 108.061 107.124 0.937 0.018 0.947 C1 P1 #1 C13 37 25 37 0 108.060 107.124 0.936 0.018 0.947 C7 P1 #1 C13 37 25 37 0 108.063 107.124 0.939 0.018 0.947 P1 C1 #3 C2 25 37 37 0 118.638 121.600 -2.962 0.141 0.718 P1 C1 #3 C6 25 37 37 0 122.671 121.600 1.071 0.018 0.718 C2 C1 #3 C6 37 37 37 0 118.690 119.977 -1.287 0.025 0.669 C1 C2 #4 C3 37 37 37 0 120.749 119.977 0.772 0.009 0.669 C1 C2 #4 H10 37 37 5 0 119.619 120.571 -0.952 0.011 0.563 C3 C2 #4 H10 37 37 5 0 119.631 120.571 -0.940 0.011 0.563 C2 C3 #5 C4 37 37 37 0 119.942 119.977 -0.035 0.000 0.669 C2 C3 #5 H11 37 37 5 0 119.941 120.571 -0.630 0.005 0.563 C4 C3 #5 H11 37 37 5 0 120.116 120.571 -0.455 0.003 0.563 C3 C4 #6 C5 37 37 37 0 119.980 119.977 0.003 0.000 0.669 C3 C4 #6 H12 37 37 5 0 119.980 120.571 -0.591 0.004 0.563 C5 C4 #6 H12 37 37 5 0 120.040 120.571 -0.531 0.003 0.563 C4 C5 #7 C6 37 37 37 0 120.141 119.977 0.164 0.000 0.669 C4 C5 #7 H13 37 37 5 0 119.893 120.571 -0.678 0.006 0.563 C6 C5 #7 H13 37 37 5 0 119.965 120.571 -0.606 0.005 0.563 C1 C6 #8 C5 37 37 37 0 120.498 119.977 0.521 0.004 0.669 C1 C6 #8 H14 37 37 5 0 120.814 120.571 0.243 0.001 0.563 C5 C6 #8 H14 37 37 5 0 118.688 120.571 -1.883 0.044 0.563 P1 C7 #9 C8 25 37 37 0 118.639 121.600 -2.961 0.141 0.718 P1 C7 #9 C12 25 37 37 0 122.666 121.600 1.066 0.018 0.718 C8 C7 #9 C12 37 37 37 0 118.694 119.977 -1.283 0.024 0.669 C7 C8 #10 C9 37 37 37 0 120.749 119.977 0.772 0.009 0.669 C7 C8 #10 H15 37 37 5 0 119.623 120.571 -0.948 0.011 0.563 C9 C8 #10 H15 37 37 5 0 119.626 120.571 -0.945 0.011 0.563 C8 C9 #11 C10 37 37 37 0 119.937 119.977 -0.040 0.000 0.669 C8 C9 #11 H16 37 37 5 0 119.943 120.571 -0.628 0.005 0.563 C10 C9 #11 H16 37 37 5 0 120.120 120.571 -0.451 0.003 0.563 C9 C10 #12 C11 37 37 37 0 119.979 119.977 0.002 0.000 0.669 C9 C10 #12 H17 37 37 5 0 119.969 120.571 -0.602 0.004 0.563 C11 C10 #12 H17 37 37 5 0 120.051 120.571 -0.520 0.003 0.563 C10 C11 #13 C12 37 37 37 0 120.144 119.977 0.167 0.000 0.669 C10 C11 #13 H18 37 37 5 0 119.887 120.571 -0.684 0.006 0.563 C12 C11 #13 H18 37 37 5 0 119.969 120.571 -0.602 0.004 0.563 C7 C12 #14 C11 37 37 37 0 120.496 119.977 0.519 0.004 0.669 C7 C12 #14 H19 37 37 5 0 120.818 120.571 0.247 0.001 0.563 C11 C12 #14 H19 37 37 5 0 118.685 120.571 -1.886 0.044 0.563 P1 C13 #15 C14 25 37 37 0 118.639 121.600 -2.961 0.141 0.718 P1 C13 #15 C18 25 37 37 0 122.673 121.600 1.073 0.018 0.718 C14 C13 #15 C18 37 37 37 0 118.686 119.977 -1.291 0.025 0.669 C13 C14 #16 C15 37 37 37 0 120.754 119.977 0.777 0.009 0.669 C13 C14 #16 H20 37 37 5 0 119.619 120.571 -0.952 0.011 0.563 C15 C14 #16 H20 37 37 5 0 119.626 120.571 -0.945 0.011 0.563 C14 C15 #17 C16 37 37 37 0 119.935 119.977 -0.042 0.000 0.669 C14 C15 #17 H21 37 37 5 0 119.945 120.571 -0.626 0.005 0.563 C16 C15 #17 H21 37 37 5 0 120.119 120.571 -0.452 0.003 0.563 C15 C16 #18 C17 37 37 37 0 119.979 119.977 0.002 0.000 0.669 C15 C16 #18 H22 37 37 5 0 119.971 120.571 -0.600 0.004 0.563 C17 C16 #18 H22 37 37 5 0 120.049 120.571 -0.522 0.003 0.563 C16 C17 #19 C18 37 37 37 0 120.146 119.977 0.169 0.000 0.669 C16 C17 #19 H23 37 37 5 0 119.884 120.571 -0.687 0.006 0.563 C18 C17 #19 H23 37 37 5 0 119.970 120.571 -0.601 0.004 0.563 C13 C18 #20 C17 37 37 37 0 120.498 119.977 0.521 0.004 0.669 C13 C18 #20 H24 37 37 5 0 120.812 120.571 0.241 0.001 0.563 C17 C18 #20 H24 37 37 5 0 118.689 120.571 -1.882 0.044 0.563 TOTAL ANGLE STRAIN ENERGY = 1.4124 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 C1 32 25 37 0 110.846 -2.584 0.010 -0.020 0.300 C1 P1 #1 O1 37 25 32 0 110.846 -2.584 0.049 -0.096 0.300 O1 P1 #1 C7 32 25 37 0 110.844 -2.586 0.010 -0.020 0.300 C7 P1 #1 O1 37 25 32 0 110.844 -2.586 0.049 -0.096 0.300 O1 P1 #1 C13 32 25 37 0 110.850 -2.580 0.010 -0.020 0.300 C13 P1 #1 O1 37 25 32 0 110.850 -2.580 0.049 -0.095 0.300 C1 P1 #1 C7 37 25 37 0 108.061 0.937 0.049 0.035 0.300 C7 P1 #1 C1 37 25 37 0 108.061 0.937 0.049 0.035 0.300 C1 P1 #1 C13 37 25 37 0 108.060 0.936 0.049 0.035 0.300 C13 P1 #1 C1 37 25 37 0 108.060 0.936 0.049 0.035 0.300 C7 P1 #1 C13 37 25 37 0 108.063 0.939 0.049 0.035 0.300 C13 P1 #1 C7 37 25 37 0 108.063 0.939 0.049 0.035 0.300 P1 C1 #3 C2 25 37 37 0 118.638 -2.962 0.049 -0.183 0.500 C2 C1 #3 P1 37 37 25 0 118.638 -2.962 0.030 -0.067 0.300 P1 C1 #3 C6 25 37 37 0 122.671 1.071 0.049 0.066 0.500 C6 C1 #3 P1 37 37 25 0 122.671 1.071 0.028 0.023 0.300 C2 C1 #3 C6 37 37 37 0 118.690 -1.287 0.030 0.040 -0.411 C6 C1 #3 C2 37 37 37 0 118.690 -1.287 0.028 0.038 -0.411 C1 C2 #4 C3 37 37 37 0 120.749 0.772 0.030 -0.024 -0.411 C3 C2 #4 C1 37 37 37 0 120.749 0.772 0.021 -0.017 -0.411 C1 C2 #4 H10 37 37 5 0 119.619 -0.952 0.030 -0.018 0.250 H10 C2 #4 C1 5 37 37 0 119.619 -0.952 0.005 -0.004 0.279 C3 C2 #4 H10 37 37 5 0 119.631 -0.940 0.021 -0.012 0.250 H10 C2 #4 C3 5 37 37 0 119.631 -0.940 0.005 -0.004 0.279 C2 C3 #5 C4 37 37 37 0 119.942 -0.035 0.021 0.001 -0.411 C4 C3 #5 C2 37 37 37 0 119.942 -0.035 0.019 0.001 -0.411 C2 C3 #5 H11 37 37 5 0 119.941 -0.630 0.021 -0.008 0.250 H11 C3 #5 C2 5 37 37 0 119.941 -0.630 0.003 -0.001 0.279 C4 C3 #5 H11 37 37 5 0 120.116 -0.455 0.019 -0.005 0.250 H11 C3 #5 C4 5 37 37 0 120.116 -0.455 0.003 -0.001 0.279 C3 C4 #6 C5 37 37 37 0 119.980 0.003 0.019 0.000 -0.411 C5 C4 #6 C3 37 37 37 0 119.980 0.003 0.020 0.000 -0.411 C3 C4 #6 H12 37 37 5 0 119.980 -0.591 0.019 -0.007 0.250 H12 C4 #6 C3 5 37 37 0 119.980 -0.591 0.003 -0.001 0.279 C5 C4 #6 H12 37 37 5 0 120.040 -0.531 0.020 -0.007 0.250 H12 C4 #6 C5 5 37 37 0 120.040 -0.531 0.003 -0.001 0.279 C4 C5 #7 C6 37 37 37 0 120.141 0.164 0.020 -0.003 -0.411 C6 C5 #7 C4 37 37 37 0 120.141 0.164 0.022 -0.004 -0.411 C4 C5 #7 H13 37 37 5 0 119.893 -0.678 0.020 -0.008 0.250 H13 C5 #7 C4 5 37 37 0 119.893 -0.678 0.003 -0.002 0.279 C6 C5 #7 H13 37 37 5 0 119.965 -0.606 0.022 -0.009 0.250 H13 C5 #7 C6 5 37 37 0 119.965 -0.606 0.003 -0.001 0.279 C1 C6 #8 C5 37 37 37 0 120.498 0.521 0.028 -0.015 -0.411 C5 C6 #8 C1 37 37 37 0 120.498 0.521 0.022 -0.012 -0.411 C1 C6 #8 H14 37 37 5 0 120.814 0.243 0.028 0.004 0.250 H14 C6 #8 C1 5 37 37 0 120.814 0.243 0.003 0.001 0.279 C5 C6 #8 H14 37 37 5 0 118.688 -1.883 0.022 -0.027 0.250 H14 C6 #8 C5 5 37 37 0 118.688 -1.883 0.003 -0.004 0.279 P1 C7 #9 C8 25 37 37 0 118.639 -2.961 0.049 -0.183 0.500 C8 C7 #9 P1 37 37 25 0 118.639 -2.961 0.030 -0.067 0.300 P1 C7 #9 C12 25 37 37 0 122.666 1.066 0.049 0.066 0.500 C12 C7 #9 P1 37 37 25 0 122.666 1.066 0.028 0.023 0.300 C8 C7 #9 C12 37 37 37 0 118.694 -1.283 0.030 0.040 -0.411 C12 C7 #9 C8 37 37 37 0 118.694 -1.283 0.028 0.038 -0.411 C7 C8 #10 C9 37 37 37 0 120.749 0.772 0.030 -0.024 -0.411 C9 C8 #10 C7 37 37 37 0 120.749 0.772 0.021 -0.017 -0.411 C7 C8 #10 H15 37 37 5 0 119.623 -0.948 0.030 -0.018 0.250 H15 C8 #10 C7 5 37 37 0 119.623 -0.948 0.005 -0.004 0.279 C9 C8 #10 H15 37 37 5 0 119.626 -0.945 0.021 -0.012 0.250 H15 C8 #10 C9 5 37 37 0 119.626 -0.945 0.005 -0.004 0.279 C8 C9 #11 C10 37 37 37 0 119.937 -0.040 0.021 0.001 -0.411 C10 C9 #11 C8 37 37 37 0 119.937 -0.040 0.019 0.001 -0.411 C8 C9 #11 H16 37 37 5 0 119.943 -0.628 0.021 -0.008 0.250 H16 C9 #11 C8 5 37 37 0 119.943 -0.628 0.003 -0.001 0.279 C10 C9 #11 H16 37 37 5 0 120.120 -0.451 0.019 -0.005 0.250 H16 C9 #11 C10 5 37 37 0 120.120 -0.451 0.003 -0.001 0.279 C9 C10 #12 C11 37 37 37 0 119.979 0.002 0.019 0.000 -0.411 C11 C10 #12 C9 37 37 37 0 119.979 0.002 0.020 0.000 -0.411 C9 C10 #12 H17 37 37 5 0 119.969 -0.602 0.019 -0.007 0.250 H17 C10 #12 C9 5 37 37 0 119.969 -0.602 0.003 -0.001 0.279 C11 C10 #12 H17 37 37 5 0 120.051 -0.520 0.020 -0.006 0.250 H17 C10 #12 C11 5 37 37 0 120.051 -0.520 0.003 -0.001 0.279 C10 C11 #13 C12 37 37 37 0 120.144 0.167 0.020 -0.003 -0.411 C12 C11 #13 C10 37 37 37 0 120.144 0.167 0.022 -0.004 -0.411 C10 C11 #13 H18 37 37 5 0 119.887 -0.684 0.020 -0.008 0.250 H18 C11 #13 C10 5 37 37 0 119.887 -0.684 0.003 -0.002 0.279 C12 C11 #13 H18 37 37 5 0 119.969 -0.602 0.022 -0.008 0.250 H18 C11 #13 C12 5 37 37 0 119.969 -0.602 0.003 -0.001 0.279 C7 C12 #14 C11 37 37 37 0 120.496 0.519 0.028 -0.015 -0.411 C11 C12 #14 C7 37 37 37 0 120.496 0.519 0.022 -0.012 -0.411 C7 C12 #14 H19 37 37 5 0 120.818 0.247 0.028 0.004 0.250 H19 C12 #14 C7 5 37 37 0 120.818 0.247 0.003 0.001 0.279 C11 C12 #14 H19 37 37 5 0 118.685 -1.886 0.022 -0.027 0.250 H19 C12 #14 C11 5 37 37 0 118.685 -1.886 0.003 -0.004 0.279 P1 C13 #15 C14 25 37 37 0 118.639 -2.961 0.049 -0.182 0.500 C14 C13 #15 P1 37 37 25 0 118.639 -2.961 0.030 -0.067 0.300 P1 C13 #15 C18 25 37 37 0 122.673 1.073 0.049 0.066 0.500 C18 C13 #15 P1 37 37 25 0 122.673 1.073 0.029 0.023 0.300 C14 C13 #15 C18 37 37 37 0 118.686 -1.291 0.030 0.040 -0.411 C18 C13 #15 C14 37 37 37 0 118.686 -1.291 0.029 0.038 -0.411 C13 C14 #16 C15 37 37 37 0 120.754 0.777 0.030 -0.024 -0.411 C15 C14 #16 C13 37 37 37 0 120.754 0.777 0.021 -0.017 -0.411 C13 C14 #16 H20 37 37 5 0 119.619 -0.952 0.030 -0.018 0.250 H20 C14 #16 C13 5 37 37 0 119.619 -0.952 0.005 -0.004 0.279 C15 C14 #16 H20 37 37 5 0 119.626 -0.945 0.021 -0.012 0.250 H20 C14 #16 C15 5 37 37 0 119.626 -0.945 0.005 -0.004 0.279 C14 C15 #17 C16 37 37 37 0 119.935 -0.042 0.021 0.001 -0.411 C16 C15 #17 C14 37 37 37 0 119.935 -0.042 0.019 0.001 -0.411 C14 C15 #17 H21 37 37 5 0 119.945 -0.626 0.021 -0.008 0.250 H21 C15 #17 C14 5 37 37 0 119.945 -0.626 0.003 -0.001 0.279 C16 C15 #17 H21 37 37 5 0 120.119 -0.452 0.019 -0.005 0.250 H21 C15 #17 C16 5 37 37 0 120.119 -0.452 0.003 -0.001 0.279 C15 C16 #18 C17 37 37 37 0 119.979 0.002 0.019 0.000 -0.411 C17 C16 #18 C15 37 37 37 0 119.979 0.002 0.020 0.000 -0.411 C15 C16 #18 H22 37 37 5 0 119.971 -0.600 0.019 -0.007 0.250 H22 C16 #18 C15 5 37 37 0 119.971 -0.600 0.003 -0.001 0.279 C17 C16 #18 H22 37 37 5 0 120.049 -0.522 0.020 -0.006 0.250 H22 C16 #18 C17 5 37 37 0 120.049 -0.522 0.003 -0.001 0.279 C16 C17 #19 C18 37 37 37 0 120.146 0.169 0.020 -0.003 -0.411 C18 C17 #19 C16 37 37 37 0 120.146 0.169 0.022 -0.004 -0.411 C16 C17 #19 H23 37 37 5 0 119.884 -0.687 0.020 -0.008 0.250 H23 C17 #19 C16 5 37 37 0 119.884 -0.687 0.003 -0.002 0.279 C18 C17 #19 H23 37 37 5 0 119.970 -0.601 0.022 -0.008 0.250 H23 C17 #19 C18 5 37 37 0 119.970 -0.601 0.003 -0.001 0.279 C13 C18 #20 C17 37 37 37 0 120.498 0.521 0.029 -0.015 -0.411 C17 C18 #20 C13 37 37 37 0 120.498 0.521 0.022 -0.012 -0.411 C13 C18 #20 H24 37 37 5 0 120.812 0.241 0.029 0.004 0.250 H24 C18 #20 C13 5 37 37 0 120.812 0.241 0.003 0.001 0.279 C17 C18 #20 H24 37 37 5 0 118.689 -1.882 0.022 -0.026 0.250 H24 C18 #20 C17 5 37 37 0 118.689 -1.882 0.003 -0.004 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9540 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 C1 C2 C6 #8 25 37 37 37 0.401 0.000 0.035 P1 C1 C6 C2 #4 25 37 37 37 -0.418 0.000 0.035 C2 C1 C6 P1 #1 37 37 37 25 0.401 0.000 0.035 C1 C2 C3 H10 #21 37 37 37 5 0.332 0.000 0.015 C1 C2 H10 C3 #5 37 37 5 37 -0.328 0.000 0.015 C3 C2 H10 C1 #3 37 37 5 37 0.328 0.000 0.015 C2 C3 C4 H11 #22 37 37 37 5 0.251 0.000 0.015 C2 C3 H11 C4 #6 37 37 5 37 -0.251 0.000 0.015 C4 C3 H11 C2 #4 37 37 5 37 0.252 0.000 0.015 C3 C4 C5 H12 #23 37 37 37 5 0.284 0.000 0.015 C3 C4 H12 C5 #7 37 37 5 37 -0.284 0.000 0.015 C5 C4 H12 C3 #5 37 37 5 37 0.284 0.000 0.015 C4 C5 C6 H13 #24 37 37 37 5 0.228 0.000 0.015 C4 C5 H13 C6 #8 37 37 5 37 -0.228 0.000 0.015 C6 C5 H13 C4 #6 37 37 5 37 0.228 0.000 0.015 C1 C6 C5 H14 #25 37 37 37 5 -0.127 0.000 0.015 C1 C6 H14 C5 #7 37 37 5 37 0.128 0.000 0.015 C5 C6 H14 C1 #3 37 37 5 37 -0.125 0.000 0.015 P1 C7 C8 C12 #14 25 37 37 37 0.406 0.000 0.035 P1 C7 C12 C8 #10 25 37 37 37 -0.423 0.000 0.035 C8 C7 C12 P1 #1 37 37 37 25 0.406 0.000 0.035 C7 C8 C9 H15 #26 37 37 37 5 0.335 0.000 0.015 C7 C8 H15 C9 #11 37 37 5 37 -0.331 0.000 0.015 C9 C8 H15 C7 #9 37 37 5 37 0.331 0.000 0.015 C8 C9 C10 H16 #27 37 37 37 5 0.241 0.000 0.015 C8 C9 H16 C10 #12 37 37 5 37 -0.241 0.000 0.015 C10 C9 H16 C8 #10 37 37 5 37 0.241 0.000 0.015 C9 C10 C11 H17 #28 37 37 37 5 0.301 0.000 0.015 C9 C10 H17 C11 #13 37 37 5 37 -0.301 0.000 0.015 C11 C10 H17 C9 #11 37 37 5 37 0.302 0.000 0.015 C10 C11 C12 H18 #29 37 37 37 5 0.215 0.000 0.015 C10 C11 H18 C12 #14 37 37 5 37 -0.214 0.000 0.015 C12 C11 H18 C10 #12 37 37 5 37 0.214 0.000 0.015 C7 C12 C11 H19 #30 37 37 37 5 -0.132 0.000 0.015 C7 C12 H19 C11 #13 37 37 5 37 0.132 0.000 0.015 C11 C12 H19 C7 #9 37 37 5 37 -0.129 0.000 0.015 P1 C13 C14 C18 #20 25 37 37 37 0.401 0.000 0.035 P1 C13 C18 C14 #16 25 37 37 37 -0.418 0.000 0.035 C14 C13 C18 P1 #1 37 37 37 25 0.401 0.000 0.035 C13 C14 C15 H20 #31 37 37 37 5 0.327 0.000 0.015 C13 C14 H20 C15 #17 37 37 5 37 -0.323 0.000 0.015 C15 C14 H20 C13 #15 37 37 5 37 0.323 0.000 0.015 C14 C15 C16 H21 #32 37 37 37 5 0.248 0.000 0.015 C14 C15 H21 C16 #18 37 37 5 37 -0.248 0.000 0.015 C16 C15 H21 C14 #16 37 37 5 37 0.248 0.000 0.015 C15 C16 C17 H22 #33 37 37 37 5 0.294 0.000 0.015 C15 C16 H22 C17 #19 37 37 5 37 -0.294 0.000 0.015 C17 C16 H22 C15 #17 37 37 5 37 0.294 0.000 0.015 C16 C17 C18 H23 #34 37 37 37 5 0.226 0.000 0.015 C16 C17 H23 C18 #20 37 37 5 37 -0.225 0.000 0.015 C18 C17 H23 C16 #18 37 37 5 37 0.226 0.000 0.015 C13 C18 C17 H24 #35 37 37 37 5 -0.128 0.000 0.015 C13 C18 H24 C17 #19 37 37 5 37 0.128 0.000 0.015 C17 C18 H24 C13 #15 37 37 5 37 -0.125 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0021 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #3 C2 #4 C3 25 37 37 37 0 -179.283 0.001 0.000 7.000 0.000 P1 C1 #3 C2 #4 H10 25 37 37 5 0 1.098 0.003 0.000 7.000 0.000 P1 C1 #3 C6 #8 C5 25 37 37 37 0 179.281 0.001 0.000 7.000 0.000 P1 C1 #3 C6 #8 H14 25 37 37 5 0 -0.868 0.002 0.000 7.000 0.000 P1 C7 #9 C8 #10 C9 25 37 37 37 0 -179.286 0.001 0.000 7.000 0.000 P1 C7 #9 C8 #10 H15 25 37 37 5 0 1.099 0.003 0.000 7.000 0.000 P1 C7 #9 C12 #14 C11 25 37 37 37 0 179.283 0.001 0.000 7.000 0.000 P1 C7 #9 C12 #14 H19 25 37 37 5 0 -0.871 0.002 0.000 7.000 0.000 P1 C13 #15 C14 #16 C15 25 37 37 37 0 -179.283 0.001 0.000 7.000 0.000 P1 C13 #15 C14 #16 H20 25 37 37 5 0 1.094 0.003 0.000 7.000 0.000 P1 C13 #15 C18 #20 C17 25 37 37 37 0 179.281 0.001 0.000 7.000 0.000 P1 C13 #15 C18 #20 H24 25 37 37 5 0 -0.867 0.002 0.000 7.000 0.000 O1 P1 #1 C1 #3 C2 32 25 37 37 0 -36.439 0.000 0.000 0.000 0.000 O1 P1 #1 C1 #3 C6 32 25 37 37 0 144.037 0.000 0.000 0.000 0.000 O1 P1 #1 C7 #9 C8 32 25 37 37 0 -36.438 0.000 0.000 0.000 0.000 O1 P1 #1 C7 #9 C12 32 25 37 37 0 144.044 0.000 0.000 0.000 0.000 O1 P1 #1 C13 #15 C14 32 25 37 37 0 -36.436 0.000 0.000 0.000 0.000 O1 P1 #1 C13 #15 C18 32 25 37 37 0 144.040 0.000 0.000 0.000 0.000 C1 P1 #1 C7 #9 C8 37 25 37 37 0 85.208 0.000 0.000 0.000 0.000 C1 P1 #1 C7 #9 C12 37 25 37 37 0 -94.310 0.000 0.000 0.000 0.000 C1 P1 #1 C13 #15 C14 37 25 37 37 0 -158.086 0.000 0.000 0.000 0.000 C1 P1 #1 C13 #15 C18 37 25 37 37 0 22.390 0.000 0.000 0.000 0.000 C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.086 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 H11 37 37 37 5 0 -179.796 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 C4 37 37 37 37 0 0.053 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 H13 37 37 37 5 0 179.790 0.000 0.000 7.000 0.000 C2 C1 #3 P1 #1 C7 37 37 25 37 0 -158.084 0.000 0.000 0.000 0.000 C2 C1 #3 P1 #1 C13 37 37 25 37 0 85.213 0.000 0.000 0.000 0.000 C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.243 0.000 0.000 7.000 0.000 C2 C1 #3 C6 #8 H14 37 37 37 5 0 179.609 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.109 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H12 37 37 37 5 0 -179.782 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #3 C6 37 37 37 37 0 0.260 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.125 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H13 37 37 37 5 0 -179.611 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 H10 37 37 37 5 0 179.533 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 H14 37 37 37 5 0 -179.802 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 H11 37 37 37 5 0 179.600 0.000 0.000 7.000 0.000 C6 C1 #3 P1 #1 C7 37 37 25 37 0 22.392 0.000 0.000 0.000 0.000 C6 C1 #3 P1 #1 C13 37 37 25 37 0 -94.311 0.000 0.000 0.000 0.000 C6 C1 #3 C2 #4 H10 37 37 37 5 0 -179.359 0.001 0.000 7.000 0.000 C6 C5 #7 C4 #6 H12 37 37 37 5 0 179.798 0.000 0.000 7.000 0.000 C7 P1 #1 C13 #15 C14 37 25 37 37 0 85.212 0.000 0.000 0.000 0.000 C7 P1 #1 C13 #15 C18 37 25 37 37 0 -94.311 0.000 0.000 0.000 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.073 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H16 37 37 37 5 0 -179.795 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 C10 37 37 37 37 0 0.041 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 H18 37 37 37 5 0 179.793 0.000 0.000 7.000 0.000 C8 C7 #9 P1 #1 C13 37 37 25 37 0 -158.091 0.000 0.000 0.000 0.000 C8 C7 #9 C12 #14 C11 37 37 37 37 0 -0.235 0.000 0.000 7.000 0.000 C8 C7 #9 C12 #14 H19 37 37 37 5 0 179.612 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 C11 37 37 37 37 0 -0.127 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 H17 37 37 37 5 0 -179.779 0.000 0.000 7.000 0.000 C9 C8 #10 C7 #9 C12 37 37 37 37 0 0.251 0.000 0.000 7.000 0.000 C9 C10 #12 C11 #13 C12 37 37 37 37 0 0.143 0.000 0.000 7.000 0.000 C9 C10 #12 C11 #13 H18 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000 C10 C9 #11 C8 #10 H15 37 37 37 5 0 179.542 0.000 0.000 7.000 0.000 C10 C11 #13 C12 #14 H19 37 37 37 5 0 -179.809 0.000 0.000 7.000 0.000 C11 C10 #12 C9 #11 H16 37 37 37 5 0 179.595 0.000 0.000 7.000 0.000 C12 C7 #9 P1 #1 C13 37 37 25 37 0 22.391 0.000 0.000 0.000 0.000 C12 C7 #9 C8 #10 H15 37 37 37 5 0 -179.364 0.001 0.000 7.000 0.000 C12 C11 #13 C10 #12 H17 37 37 37 5 0 179.794 0.000 0.000 7.000 0.000 C13 C14 #16 C15 #17 C16 37 37 37 37 0 -0.083 0.000 0.000 7.000 0.000 C13 C14 #16 C15 #17 H21 37 37 37 5 0 -179.797 0.000 0.000 7.000 0.000 C13 C18 #20 C17 #19 C16 37 37 37 37 0 0.048 0.000 0.000 7.000 0.000 C13 C18 #20 C17 #19 H23 37 37 37 5 0 179.787 0.000 0.000 7.000 0.000 C14 C13 #15 C18 #20 C17 37 37 37 37 0 -0.242 0.000 0.000 7.000 0.000 C14 C13 #15 C18 #20 H24 37 37 37 5 0 179.609 0.000 0.000 7.000 0.000 C14 C15 #17 C16 #18 C17 37 37 37 37 0 -0.117 0.000 0.000 7.000 0.000 C14 C15 #17 C16 #18 H22 37 37 37 5 0 -179.777 0.000 0.000 7.000 0.000 C15 C14 #16 C13 #15 C18 37 37 37 37 0 0.260 0.000 0.000 7.000 0.000 C15 C16 #18 C17 #19 C18 37 37 37 37 0 0.134 0.000 0.000 7.000 0.000 C15 C16 #18 C17 #19 H23 37 37 37 5 0 -179.605 0.000 0.000 7.000 0.000 C16 C15 #17 C14 #16 H20 37 37 37 5 0 179.541 0.000 0.000 7.000 0.000 C16 C17 #19 C18 #20 H24 37 37 37 5 0 -179.807 0.000 0.000 7.000 0.000 C17 C16 #18 C15 #17 H21 37 37 37 5 0 179.597 0.000 0.000 7.000 0.000 C18 C13 #15 C14 #16 H20 37 37 37 5 0 -179.364 0.001 0.000 7.000 0.000 C18 C17 #19 C16 #18 H22 37 37 37 5 0 179.794 0.000 0.000 7.000 0.000 H10 C2 #4 C3 #5 H11 5 37 37 5 0 -0.177 0.000 0.000 7.000 0.000 H11 C3 #5 C4 #6 H12 5 37 37 5 0 -0.072 0.000 0.000 7.000 0.000 H12 C4 #6 C5 #7 H13 5 37 37 5 0 0.061 0.000 0.000 7.000 0.000 H13 C5 #7 C6 #8 H14 5 37 37 5 0 -0.065 0.000 0.000 7.000 0.000 H15 C8 #10 C9 #11 H16 5 37 37 5 0 -0.180 0.000 0.000 7.000 0.000 H16 C9 #11 C10 #12 H17 5 37 37 5 0 -0.057 0.000 0.000 7.000 0.000 H17 C10 #12 C11 #13 H18 5 37 37 5 0 0.042 0.000 0.000 7.000 0.000 H18 C11 #13 C12 #14 H19 5 37 37 5 0 -0.057 0.000 0.000 7.000 0.000 H20 C14 #16 C15 #17 H21 5 37 37 5 0 -0.173 0.000 0.000 7.000 0.000 H21 C15 #17 C16 #18 H22 5 37 37 5 0 -0.064 0.000 0.000 7.000 0.000 H22 C16 #18 C17 #19 H23 5 37 37 5 0 0.055 0.000 0.000 7.000 0.000 H23 C17 #19 C18 #20 H24 5 37 37 5 0 -0.068 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0288 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 107.709 38.006 78.513 -40.507 69.704 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064 C3 #5 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125 C3 #5 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064 C4 #6 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125 C4 #6 C1 #3 2.808 3.783 5.580 -1.798 1.817 4.193 0.068 C5 #7 P1 #1 4.114 -0.120 0.085 -0.205 -10.021 3.995 0.125 C5 #7 C2 #4 2.785 4.091 5.983 -1.892 1.976 4.193 0.068 C6 #8 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064 C6 #8 C3 #5 2.791 4.016 5.885 -1.869 1.973 4.193 0.068 C7 #9 C2 #4 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068 C7 #9 C5 #7 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068 C7 #9 C6 #8 3.214 0.785 1.545 -0.760 1.591 4.193 0.068 C8 #10 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064 C8 #10 C1 #3 3.651 0.041 0.375 -0.334 1.403 4.193 0.068 C8 #10 C2 #4 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068 C8 #10 C6 #8 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068 C9 #11 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125 C9 #11 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064 C9 #11 C6 #8 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068 C10 #12 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125 C10 #12 C7 #9 2.808 3.782 5.580 -1.798 1.817 4.193 0.068 C11 #13 P1 #1 4.114 -0.120 0.085 -0.206 -10.021 3.995 0.125 C11 #13 C6 #8 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068 C11 #13 C8 #10 2.785 4.091 5.983 -1.892 1.976 4.193 0.068 C12 #14 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064 C12 #14 C1 #3 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068 C12 #14 C6 #8 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068 C12 #14 C9 #11 2.791 4.015 5.884 -1.869 1.973 4.193 0.068 C13 #15 C2 #4 3.651 0.041 0.375 -0.334 1.403 4.193 0.068 C13 #15 C6 #8 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068 C13 #15 C8 #10 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068 C13 #15 C11 #13 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068 C13 #15 C12 #14 3.214 0.786 1.546 -0.760 1.591 4.193 0.068 C14 #16 O1 #2 3.135 0.447 1.028 -0.581 8.210 3.955 0.064 C14 #16 C1 #3 4.195 -0.068 0.067 -0.135 1.223 4.193 0.068 C14 #16 C2 #4 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068 C14 #16 C7 #9 3.651 0.041 0.375 -0.334 1.403 4.193 0.068 C14 #16 C8 #10 4.791 -0.045 0.012 -0.056 1.543 4.193 0.068 C14 #16 C12 #14 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068 C15 #17 P1 #1 4.078 -0.122 0.096 -0.218 -10.108 3.995 0.125 C15 #17 O1 #2 4.497 -0.043 0.012 -0.055 7.668 3.955 0.064 C15 #17 C12 #14 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068 C16 #18 P1 #1 4.611 -0.078 0.019 -0.097 -11.936 3.995 0.125 C16 #18 C13 #15 2.808 3.782 5.579 -1.797 1.817 4.193 0.068 C17 #19 P1 #1 4.114 -0.120 0.085 -0.206 -10.021 3.995 0.125 C17 #19 C1 #3 4.588 -0.054 0.021 -0.075 1.493 4.193 0.068 C17 #19 C12 #14 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068 C17 #19 C14 #16 2.785 4.092 5.984 -1.892 1.976 4.193 0.068 C18 #20 O1 #2 3.969 -0.064 0.062 -0.126 6.507 3.955 0.064 C18 #20 C1 #3 3.214 0.785 1.545 -0.760 1.591 4.193 0.068 C18 #20 C2 #4 3.864 -0.042 0.189 -0.231 1.909 4.193 0.068 C18 #20 C3 #5 4.814 -0.044 0.011 -0.055 1.536 4.193 0.068 C18 #20 C5 #7 4.725 -0.048 0.014 -0.062 1.565 4.193 0.068 C18 #20 C6 #8 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068 C18 #20 C7 #9 3.792 -0.023 0.238 -0.261 1.352 4.193 0.068 C18 #20 C12 #14 3.754 -0.010 0.269 -0.279 1.964 4.193 0.068 C18 #20 C15 #17 2.791 4.015 5.884 -1.869 1.973 4.193 0.068 H10 #21 P1 #1 2.878 0.154 0.547 -0.393 14.250 3.449 0.061 H10 #21 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034 H10 #21 C4 #6 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H10 #21 C5 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H10 #21 C6 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H10 #21 C13 #15 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025 H10 #21 C18 #20 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025 H11 #22 C1 #3 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025 H11 #22 C5 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H11 #22 C6 #8 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H11 #22 H10 #21 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H12 #23 C1 #3 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025 H12 #23 C2 #4 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H12 #23 C6 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #23 H11 #22 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H13 #24 C1 #3 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025 H13 #24 C2 #4 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H13 #24 C3 #5 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025 H13 #24 H12 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H14 #25 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061 H14 #25 C2 #4 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H14 #25 C3 #5 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H14 #25 C4 #6 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H14 #25 C7 #9 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025 H14 #25 C8 #10 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025 H14 #25 C11 #13 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025 H14 #25 C12 #14 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025 H14 #25 C13 #15 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025 H14 #25 C18 #20 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025 H14 #25 H13 #24 2.461 0.064 0.211 -0.146 2.231 2.970 0.022 H15 #26 P1 #1 2.878 0.154 0.547 -0.393 14.249 3.449 0.061 H15 #26 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034 H15 #26 C1 #3 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025 H15 #26 C6 #8 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025 H15 #26 C10 #12 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025 H15 #26 C11 #13 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H15 #26 C12 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H16 #27 C7 #9 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025 H16 #27 C11 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H16 #27 C12 #14 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H16 #27 H15 #26 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H17 #28 C7 #9 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025 H17 #28 C8 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H17 #28 C12 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H17 #28 H16 #27 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H18 #29 C7 #9 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025 H18 #29 C8 #10 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H18 #29 C9 #11 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025 H18 #29 H17 #28 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H19 #30 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061 H19 #30 C1 #3 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025 H19 #30 C6 #8 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025 H19 #30 C8 #10 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H19 #30 C9 #11 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H19 #30 C10 #12 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H19 #30 C13 #15 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025 H19 #30 C14 #16 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025 H19 #30 C17 #19 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025 H19 #30 C18 #20 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025 H19 #30 H18 #29 2.461 0.065 0.211 -0.146 2.231 2.970 0.022 H20 #31 P1 #1 2.878 0.154 0.547 -0.393 14.249 3.449 0.061 H20 #31 O1 #2 2.773 0.118 0.362 -0.243 -12.349 3.368 0.034 H20 #31 C7 #9 3.621 -0.022 0.044 -0.066 -1.886 3.793 0.025 H20 #31 C12 #14 4.043 -0.022 0.011 -0.032 -1.825 3.793 0.025 H20 #31 C16 #18 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025 H20 #31 C17 #19 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H20 #31 C18 #20 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H21 #32 C13 #15 3.416 -0.007 0.091 -0.097 -1.498 3.793 0.025 H21 #32 C17 #19 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H21 #32 C18 #20 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H21 #32 H20 #31 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H22 #33 C13 #15 3.895 -0.024 0.017 -0.041 -1.755 3.793 0.025 H22 #33 C14 #16 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H22 #33 C18 #20 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H22 #33 H21 #32 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H23 #34 C13 #15 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025 H23 #34 C14 #16 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H23 #34 C15 #17 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H23 #34 H22 #33 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H24 #35 P1 #1 2.991 0.044 0.351 -0.306 13.722 3.449 0.061 H24 #35 C1 #3 2.770 0.534 0.909 -0.375 -2.455 3.793 0.025 H24 #35 C2 #4 3.440 -0.010 0.083 -0.093 -2.141 3.793 0.025 H24 #35 C5 #7 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025 H24 #35 C6 #8 3.006 0.171 0.394 -0.222 -2.445 3.793 0.025 H24 #35 C7 #9 3.889 -0.024 0.018 -0.042 -1.758 3.793 0.025 H24 #35 C12 #14 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025 H24 #35 C14 #16 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H24 #35 C15 #17 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H24 #35 C16 #18 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H24 #35 H23 #34 2.461 0.065 0.211 -0.146 2.231 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-ISOBUTYL-1-METHYLXANTHINE 981051407 New Structure Name/Conformational Index: CEWVIJ10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O N3 #5 NPYL N4 #6 N5B C1 #7 CONN C2 #8 C5B C3 #9 C5A C4 #10 C=ON C5 #11 C5A C6 #12 CR C7 #13 CR C8 #14 CR C9 #15 CR C10 #16 CR H1 #17 HPYL H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10 N3 #5 39 N4 #6 66 C1 #7 3 C2 #8 64 C3 #9 63 C4 #10 3 C5 #11 63 C6 #12 1 C7 #13 1 C8 #14 1 C9 #15 1 C10 #16 1 H1 #17 23 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.420 N2 #4 -0.423 N3 #5 0.033 N4 #6 -0.565 C1 #7 0.690 C2 #8 0.290 C3 #9 -0.237 C4 #10 0.715 C5 #11 0.037 C6 #12 0.300 C7 #13 0.300 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.270 H2 #18 0.150 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -123.17149 Bond Stretching 2.65717 Angle Bending 6.61758 Out-of-Plane Bending -0.00113 Stretch-Bend -0.28951 Bond Torsion Rotatable Bonds -6.50549 Ring Bonds -1.39244 Total Torsion -7.89793 Nonbonded vdW Repulsion 53.23810 vdW Attraction -30.77172 Net vdW 22.46639 Electrostatic -146.72406 RMS gradient = 2.71E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #7 7 3 0 1.235 1.222 0.013 0.151 12.950 O2 #2 C4 #10 7 3 0 1.227 1.222 0.005 0.019 12.950 N1 #3 C1 #7 10 3 0 1.412 1.369 0.043 0.699 5.829 N1 #3 C4 #10 10 3 0 1.396 1.369 0.027 0.299 5.829 N1 #3 C6 #12 10 1 0 1.450 1.436 0.014 0.060 4.664 N2 #4 C1 #7 10 3 0 1.399 1.369 0.030 0.354 5.829 N2 #4 C2 #8 10 64 0 1.375 1.376 -0.001 0.000 5.952 N2 #4 C7 #13 10 1 0 1.461 1.436 0.025 0.204 4.664 N3 #5 C3 #9 39 63 0 1.364 1.364 0.000 0.000 6.301 N3 #5 C5 #11 39 63 0 1.371 1.364 0.007 0.022 6.301 N3 #5 H1 #17 39 23 0 1.012 1.012 0.000 0.000 7.112 N4 #6 C2 #8 66 64 0 1.362 1.369 -0.007 0.015 4.456 N4 #6 C5 #11 66 63 0 1.318 1.313 0.005 0.017 8.326 C2 #8 C3 #9 64 63 0 1.359 1.377 -0.018 0.174 7.118 C3 #9 C4 #10 63 3 1 1.417 1.423 -0.006 0.016 5.468 C5 #11 H2 #18 63 5 0 1.082 1.080 0.002 0.002 5.531 C6 #12 H3 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #12 H4 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #12 H5 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #13 C8 #14 1 1 0 1.541 1.508 0.033 0.317 4.258 C7 #13 H6 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #13 H7 #23 1 5 0 1.098 1.093 0.005 0.008 4.766 C8 #14 C9 #15 1 1 0 1.530 1.508 0.022 0.141 4.258 C8 #14 C10 #16 1 1 0 1.530 1.508 0.022 0.137 4.258 C8 #14 H8 #24 1 5 0 1.097 1.093 0.004 0.006 4.766 C9 #15 H9 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #15 H10 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #15 H11 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #16 H12 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #16 H13 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #16 H14 #30 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.6572 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 C4 3 10 3 0 125.620 120.274 5.346 0.428 0.709 C1 N1 #3 C6 3 10 1 0 116.277 119.600 -3.323 0.203 0.821 C4 N1 #3 C6 3 10 1 0 118.098 119.600 -1.502 0.041 0.821 C1 N2 #4 C2 3 10 64 0 119.063 117.574 1.489 0.050 1.048 C1 N2 #4 C7 3 10 1 0 120.263 119.600 0.663 0.008 0.821 C2 N2 #4 C7 64 10 1 0 120.668 121.315 -0.647 0.009 0.960 C3 N3 #5 C5 63 39 63 0 106.603 109.599 -2.996 0.231 1.152 C3 N3 #5 H1 63 39 23 0 126.312 127.770 -1.458 0.026 0.551 C5 N3 #5 H1 63 39 23 0 127.085 127.770 -0.685 0.006 0.551 C2 N4 #6 C5 64 66 63 0 104.514 103.779 0.735 0.014 1.206 O1 C1 #7 N1 7 3 10 0 120.889 127.152 -6.263 0.814 0.907 O1 C1 #7 N2 7 3 10 0 121.821 127.152 -5.331 0.586 0.907 N1 C1 #7 N2 10 3 10 0 117.289 114.923 2.366 0.195 1.612 N2 C2 #8 N4 10 64 66 0 126.823 121.125 5.698 0.728 1.065 N2 C2 #8 C3 10 64 63 0 121.589 123.695 -2.106 0.092 0.937 N4 C2 #8 C3 66 64 63 0 111.587 111.621 -0.034 0.000 1.038 N3 C3 #9 C2 39 63 64 0 105.556 107.255 -1.699 0.052 0.813 N3 C3 #9 C4 39 63 3 1 130.591 125.395 5.196 0.513 0.900 C2 C3 #9 C4 64 63 3 1 123.853 130.065 -6.212 0.676 0.766 O2 C4 #10 N1 7 3 10 0 125.188 127.152 -1.964 0.078 0.907 O2 C4 #10 C3 7 3 63 1 122.231 126.456 -4.225 0.417 1.036 N1 C4 #10 C3 10 3 63 1 112.581 114.623 -2.042 0.100 1.075 N3 C5 #11 N4 39 63 66 0 111.740 110.865 0.875 0.017 1.012 N3 C5 #11 H2 39 63 5 0 122.361 121.127 1.234 0.020 0.617 N4 C5 #11 H2 66 63 5 0 125.899 125.134 0.765 0.008 0.643 N1 C6 #12 H3 10 1 5 0 108.854 107.646 1.208 0.023 0.740 N1 C6 #12 H4 10 1 5 0 109.059 107.646 1.413 0.032 0.740 N1 C6 #12 H5 10 1 5 0 112.565 107.646 4.919 0.379 0.740 H3 C6 #12 H4 5 1 5 0 108.402 108.836 -0.434 0.002 0.516 H3 C6 #12 H5 5 1 5 0 108.962 108.836 0.126 0.000 0.516 H4 C6 #12 H5 5 1 5 0 108.914 108.836 0.078 0.000 0.516 N2 C7 #13 C8 10 1 1 0 113.381 109.960 3.421 0.263 1.050 N2 C7 #13 H6 10 1 5 0 109.552 107.646 1.906 0.058 0.740 N2 C7 #13 H7 10 1 5 0 107.631 107.646 -0.015 0.000 0.740 C8 C7 #13 H6 1 1 5 0 109.747 110.549 -0.802 0.009 0.636 C8 C7 #13 H7 1 1 5 0 110.143 110.549 -0.406 0.002 0.636 H6 C7 #13 H7 5 1 5 0 106.115 108.836 -2.721 0.085 0.516 C7 C8 #14 C9 1 1 1 0 109.781 109.608 0.173 0.001 0.851 C7 C8 #14 C10 1 1 1 0 112.165 109.608 2.557 0.120 0.851 C7 C8 #14 H8 1 1 5 0 109.290 110.549 -1.259 0.022 0.636 C9 C8 #14 C10 1 1 1 0 109.834 109.608 0.226 0.001 0.851 C9 C8 #14 H8 1 1 5 0 107.782 110.549 -2.767 0.109 0.636 C10 C8 #14 H8 1 1 5 0 107.870 110.549 -2.679 0.102 0.636 C8 C9 #15 H9 1 1 5 0 110.800 110.549 0.251 0.001 0.636 C8 C9 #15 H10 1 1 5 0 111.295 110.549 0.746 0.008 0.636 C8 C9 #15 H11 1 1 5 0 110.835 110.549 0.286 0.001 0.636 H9 C9 #15 H10 5 1 5 0 108.066 108.836 -0.770 0.007 0.516 H9 C9 #15 H11 5 1 5 0 107.680 108.836 -1.156 0.015 0.516 H10 C9 #15 H11 5 1 5 0 108.025 108.836 -0.811 0.007 0.516 C8 C10 #16 H12 1 1 5 0 111.226 110.549 0.677 0.006 0.636 C8 C10 #16 H13 1 1 5 0 110.722 110.549 0.173 0.000 0.636 C8 C10 #16 H14 1 1 5 0 111.305 110.549 0.756 0.008 0.636 H12 C10 #16 H13 5 1 5 0 107.281 108.836 -1.555 0.028 0.516 H12 C10 #16 H14 5 1 5 0 108.229 108.836 -0.607 0.004 0.516 H13 C10 #16 H14 5 1 5 0 107.917 108.836 -0.919 0.010 0.516 TOTAL ANGLE STRAIN ENERGY = 6.6176 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 C4 3 10 3 0 125.620 5.346 0.043 -0.125 -0.219 C4 N1 #3 C1 3 10 3 0 125.620 5.346 0.027 -0.081 -0.219 C1 N1 #3 C6 3 10 1 0 116.277 -3.323 0.043 -0.121 0.340 C6 N1 #3 C1 1 10 3 0 116.277 -3.323 0.014 0.002 -0.021 C4 N1 #3 C6 3 10 1 0 118.098 -1.502 0.027 -0.035 0.340 C6 N1 #3 C4 1 10 3 0 118.098 -1.502 0.014 0.001 -0.021 C1 N2 #4 C2 3 10 64 0 119.063 1.489 0.030 0.034 0.300 C2 N2 #4 C1 64 10 3 0 119.063 1.489 -0.001 -0.001 0.300 C1 N2 #4 C7 3 10 1 0 120.263 0.663 0.030 0.017 0.340 C7 N2 #4 C1 1 10 3 0 120.263 0.663 0.025 -0.001 -0.021 C2 N2 #4 C7 64 10 1 0 120.668 -0.647 -0.001 0.000 0.300 C7 N2 #4 C2 1 10 64 0 120.668 -0.647 0.025 -0.012 0.300 C3 N3 #5 C5 63 39 63 0 106.603 -2.996 0.000 0.001 0.469 C5 N3 #5 C3 63 39 63 0 106.603 -2.996 0.007 -0.025 0.469 C3 N3 #5 H1 63 39 23 0 126.312 -1.458 0.000 0.000 0.422 H1 N3 #5 C3 23 39 63 0 126.312 -1.458 0.000 0.000 -0.131 C5 N3 #5 H1 63 39 23 0 127.085 -0.685 0.007 -0.005 0.422 H1 N3 #5 C5 23 39 63 0 127.085 -0.685 0.000 0.000 -0.131 C2 N4 #6 C5 64 66 63 0 104.514 0.735 -0.007 0.002 -0.173 C5 N4 #6 C2 63 66 64 0 104.514 0.735 0.005 0.002 0.213 O1 C1 #7 N1 7 3 10 0 120.889 -6.263 0.013 -0.156 0.771 N1 C1 #7 O1 10 3 7 0 120.889 -6.263 0.043 -0.236 0.353 O1 C1 #7 N2 7 3 10 0 121.821 -5.331 0.013 -0.133 0.771 N2 C1 #7 O1 10 3 7 0 121.821 -5.331 0.030 -0.142 0.353 N1 C1 #7 N2 10 3 10 0 117.289 2.366 0.043 0.266 1.050 N2 C1 #7 N1 10 3 10 0 117.289 2.366 0.030 0.187 1.050 N2 C2 #8 N4 10 64 66 0 126.823 5.698 -0.001 -0.004 0.300 N4 C2 #8 N2 66 64 10 0 126.823 5.698 -0.007 -0.029 0.300 N2 C2 #8 C3 10 64 63 0 121.589 -2.106 -0.001 0.001 0.300 C3 C2 #8 N2 63 64 10 0 121.589 -2.106 -0.018 0.029 0.300 N4 C2 #8 C3 66 64 63 0 111.587 -0.034 -0.007 0.000 0.078 C3 C2 #8 N4 63 64 66 0 111.587 -0.034 -0.018 0.000 0.171 N3 C3 #9 C2 39 63 64 0 105.556 -1.699 0.000 0.000 0.422 C2 C3 #9 N3 64 63 39 0 105.556 -1.699 -0.018 0.032 0.409 N3 C3 #9 C4 39 63 3 1 130.591 5.196 0.000 -0.001 0.300 C4 C3 #9 N3 3 63 39 1 130.591 5.196 -0.006 -0.025 0.300 C2 C3 #9 C4 64 63 3 1 123.853 -6.212 -0.018 0.085 0.300 C4 C3 #9 C2 3 63 64 1 123.853 -6.212 -0.006 0.030 0.300 O2 C4 #10 N1 7 3 10 0 125.188 -1.964 0.005 -0.017 0.771 N1 C4 #10 O2 10 3 7 0 125.188 -1.964 0.027 -0.048 0.353 O2 C4 #10 C3 7 3 63 2 122.231 -4.225 0.005 -0.014 0.300 C3 C4 #10 O2 63 3 7 2 122.231 -4.225 -0.006 0.020 0.300 N1 C4 #10 C3 10 3 63 2 112.581 -2.042 0.027 -0.042 0.300 C3 C4 #10 N1 63 3 10 2 112.581 -2.042 -0.006 0.010 0.300 N3 C5 #11 N4 39 63 66 0 111.740 0.875 0.007 0.007 0.436 N4 C5 #11 N3 66 63 39 0 111.740 0.875 0.005 0.006 0.525 N3 C5 #11 H2 39 63 5 0 122.361 1.234 0.007 0.014 0.654 H2 C5 #11 N3 5 63 39 0 122.361 1.234 0.002 0.000 0.009 N4 C5 #11 H2 66 63 5 0 125.899 0.765 0.005 0.005 0.464 H2 C5 #11 N4 5 63 66 0 125.899 0.765 0.002 0.001 0.110 N1 C6 #12 H3 10 1 5 0 108.854 1.208 0.014 0.011 0.261 H3 C6 #12 N1 5 1 10 0 108.854 1.208 0.002 0.000 0.043 N1 C6 #12 H4 10 1 5 0 109.059 1.413 0.014 0.013 0.261 H4 C6 #12 N1 5 1 10 0 109.059 1.413 0.002 0.000 0.043 N1 C6 #12 H5 10 1 5 0 112.565 4.919 0.014 0.044 0.261 H5 C6 #12 N1 5 1 10 0 112.565 4.919 0.000 0.000 0.043 H3 C6 #12 H4 5 1 5 0 108.402 -0.434 0.002 0.000 0.115 H4 C6 #12 H3 5 1 5 0 108.402 -0.434 0.002 0.000 0.115 H3 C6 #12 H5 5 1 5 0 108.962 0.126 0.002 0.000 0.115 H5 C6 #12 H3 5 1 5 0 108.962 0.126 0.000 0.000 0.115 H4 C6 #12 H5 5 1 5 0 108.914 0.078 0.002 0.000 0.115 H5 C6 #12 H4 5 1 5 0 108.914 0.078 0.000 0.000 0.115 N2 C7 #13 C8 10 1 1 0 113.381 3.421 0.025 0.073 0.338 C8 C7 #13 N2 1 1 10 0 113.381 3.421 0.033 0.053 0.187 N2 C7 #13 H6 10 1 5 0 109.552 1.906 0.025 0.032 0.261 H6 C7 #13 N2 5 1 10 0 109.552 1.906 0.004 0.001 0.043 N2 C7 #13 H7 10 1 5 0 107.631 -0.015 0.025 0.000 0.261 H7 C7 #13 N2 5 1 10 0 107.631 -0.015 0.005 0.000 0.043 C8 C7 #13 H6 1 1 5 0 109.747 -0.802 0.033 -0.015 0.227 H6 C7 #13 C8 5 1 1 0 109.747 -0.802 0.004 -0.001 0.070 C8 C7 #13 H7 1 1 5 0 110.143 -0.406 0.033 -0.008 0.227 H7 C7 #13 C8 5 1 1 0 110.143 -0.406 0.005 0.000 0.070 H6 C7 #13 H7 5 1 5 0 106.115 -2.721 0.004 -0.003 0.115 H7 C7 #13 H6 5 1 5 0 106.115 -2.721 0.005 -0.004 0.115 C7 C8 #14 C9 1 1 1 0 109.781 0.173 0.033 0.003 0.206 C9 C8 #14 C7 1 1 1 0 109.781 0.173 0.022 0.002 0.206 C7 C8 #14 C10 1 1 1 0 112.165 2.557 0.033 0.044 0.206 C10 C8 #14 C7 1 1 1 0 112.165 2.557 0.022 0.029 0.206 C7 C8 #14 H8 1 1 5 0 109.290 -1.259 0.033 -0.024 0.227 H8 C8 #14 C7 5 1 1 0 109.290 -1.259 0.004 -0.001 0.070 C9 C8 #14 C10 1 1 1 0 109.834 0.226 0.022 0.003 0.206 C10 C8 #14 C9 1 1 1 0 109.834 0.226 0.022 0.003 0.206 C9 C8 #14 H8 1 1 5 0 107.782 -2.767 0.022 -0.035 0.227 H8 C8 #14 C9 5 1 1 0 107.782 -2.767 0.004 -0.002 0.070 C10 C8 #14 H8 1 1 5 0 107.870 -2.679 0.022 -0.033 0.227 H8 C8 #14 C10 5 1 1 0 107.870 -2.679 0.004 -0.002 0.070 C8 C9 #15 H9 1 1 5 0 110.800 0.251 0.022 0.003 0.227 H9 C9 #15 C8 5 1 1 0 110.800 0.251 0.002 0.000 0.070 C8 C9 #15 H10 1 1 5 0 111.295 0.746 0.022 0.009 0.227 H10 C9 #15 C8 5 1 1 0 111.295 0.746 0.002 0.000 0.070 C8 C9 #15 H11 1 1 5 0 110.835 0.286 0.022 0.004 0.227 H11 C9 #15 C8 5 1 1 0 110.835 0.286 0.002 0.000 0.070 H9 C9 #15 H10 5 1 5 0 108.066 -0.770 0.002 0.000 0.115 H10 C9 #15 H9 5 1 5 0 108.066 -0.770 0.002 -0.001 0.115 H9 C9 #15 H11 5 1 5 0 107.680 -1.156 0.002 -0.001 0.115 H11 C9 #15 H9 5 1 5 0 107.680 -1.156 0.002 -0.001 0.115 H10 C9 #15 H11 5 1 5 0 108.025 -0.811 0.002 -0.001 0.115 H11 C9 #15 H10 5 1 5 0 108.025 -0.811 0.002 -0.001 0.115 C8 C10 #16 H12 1 1 5 0 111.226 0.677 0.022 0.008 0.227 H12 C10 #16 C8 5 1 1 0 111.226 0.677 0.001 0.000 0.070 C8 C10 #16 H13 1 1 5 0 110.722 0.173 0.022 0.002 0.227 H13 C10 #16 C8 5 1 1 0 110.722 0.173 0.002 0.000 0.070 C8 C10 #16 H14 1 1 5 0 111.305 0.756 0.022 0.009 0.227 H14 C10 #16 C8 5 1 1 0 111.305 0.756 0.002 0.000 0.070 H12 C10 #16 H13 5 1 5 0 107.281 -1.555 0.001 -0.001 0.115 H13 C10 #16 H12 5 1 5 0 107.281 -1.555 0.002 -0.001 0.115 H12 C10 #16 H14 5 1 5 0 108.229 -0.607 0.001 0.000 0.115 H14 C10 #16 H12 5 1 5 0 108.229 -0.607 0.002 0.000 0.115 H13 C10 #16 H14 5 1 5 0 107.917 -0.919 0.002 -0.001 0.115 H14 C10 #16 H13 5 1 5 0 107.917 -0.919 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2895 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 C6 #12 3 10 3 1 0.696 0.000 -0.020 C1 N1 C6 C4 #10 3 10 1 3 -0.631 0.000 -0.020 C4 N1 C6 C1 #7 3 10 1 3 0.641 0.000 -0.020 C1 N2 C2 C7 #13 3 10 64 1 -0.770 0.000 -0.020 C1 N2 C7 C2 #8 3 10 1 64 0.779 0.000 -0.020 C2 N2 C7 C1 #7 64 10 1 3 -0.782 0.000 -0.020 C3 N3 C5 H1 #17 63 39 63 23 0.000 0.000 -0.014 C3 N3 H1 C5 #11 63 39 23 63 0.000 0.000 -0.014 C5 N3 H1 C3 #9 63 39 23 63 0.000 0.000 -0.014 O1 C1 N1 N2 #4 7 3 10 10 -0.156 0.000 0.113 O1 C1 N2 N1 #3 7 3 10 10 0.158 0.000 0.113 N1 C1 N2 O1 #1 10 3 10 7 -0.151 0.000 0.113 N2 C2 N4 C3 #9 10 64 66 63 0.057 0.000 0.040 N2 C2 C3 N4 #6 10 64 63 66 0.000 0.000 0.040 N4 C2 C3 N2 #4 66 64 63 10 0.000 0.000 0.040 N3 C3 C2 C4 #10 39 63 64 3 -0.058 0.000 0.050 N3 C3 C4 C2 #8 39 63 3 64 0.074 0.000 0.050 C2 C3 C4 N3 #5 64 63 3 39 -0.068 0.000 0.050 O2 C4 N1 C3 #9 7 3 10 63 0.065 0.000 0.116 O2 C4 C3 N1 #3 7 3 63 10 -0.062 0.000 0.116 N1 C4 C3 O2 #2 10 3 63 7 0.000 0.000 0.116 N3 C5 N4 H2 #18 39 63 66 5 0.000 0.000 0.068 N3 C5 H2 N4 #6 39 63 5 66 0.000 0.000 0.068 N4 C5 H2 N3 #5 66 63 5 39 0.000 0.000 0.068 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0011 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #7 N1 #3 C4 7 3 10 3 0 179.071 0.000 0.776 -0.585 -0.145 O1 C1 #7 N1 #3 C6 7 3 10 1 0 -0.153 -0.466 -0.319 6.294 -0.147 O1 C1 #7 N2 #4 C2 7 3 10 64 0 -179.373 0.001 0.000 6.000 0.000 O1 C1 #7 N2 #4 C7 7 3 10 1 0 -0.264 -0.466 -0.319 6.294 -0.147 O2 C4 #10 N1 #3 C1 7 3 10 3 0 -179.322 0.000 0.776 -0.585 -0.145 O2 C4 #10 N1 #3 C6 7 3 10 1 0 -0.111 -0.466 -0.319 6.294 -0.147 O2 C4 #10 C3 #9 N3 7 3 63 39 1 -0.178 0.000 0.000 2.500 0.000 O2 C4 #10 C3 #9 C2 7 3 63 64 1 179.733 0.000 0.000 2.500 0.000 N1 C1 #7 N2 #4 C2 10 3 10 64 0 0.450 0.000 0.000 6.000 0.000 N1 C1 #7 N2 #4 C7 10 3 10 1 0 179.559 0.000 0.000 6.000 0.000 N1 C4 #10 C3 #9 N3 10 3 63 39 1 179.890 0.000 0.000 2.500 0.000 N1 C4 #10 C3 #9 C2 10 3 63 64 1 -0.199 0.000 0.000 2.500 0.000 N2 C1 #7 N1 #3 C4 10 3 10 3 0 -0.753 0.001 0.000 6.000 0.000 N2 C1 #7 N1 #3 C6 10 3 10 1 0 -179.977 0.000 0.000 6.000 0.000 N2 C2 #8 N4 #6 C5 10 64 66 63 0 -179.893 0.000 0.000 7.000 0.000 N2 C2 #8 C3 #9 N3 10 64 63 39 0 179.893 0.000 0.000 7.000 0.000 N2 C2 #8 C3 #9 C4 10 64 63 3 0 -0.037 0.000 0.000 7.000 0.000 N2 C7 #13 C8 #14 C9 10 1 1 1 0 -172.408 0.012 0.000 0.000 0.300 N2 C7 #13 C8 #14 C10 10 1 1 1 0 65.189 0.006 0.000 0.000 0.300 N2 C7 #13 C8 #14 H8 10 1 1 5 0 -54.391 0.009 0.000 0.000 0.427 N3 C3 #9 C2 #8 N4 39 63 64 66 0 -0.049 0.000 0.000 7.000 0.000 N3 C5 #11 N4 #6 C2 39 63 66 64 0 -0.023 0.000 0.000 7.000 0.000 N4 C2 #8 N2 #4 C1 66 64 10 3 0 179.840 0.000 0.000 6.000 0.000 N4 C2 #8 N2 #4 C7 66 64 10 1 0 0.735 0.001 0.000 6.000 0.000 N4 C2 #8 C3 #9 C4 66 64 63 3 0 -179.979 0.000 0.000 7.000 0.000 N4 C5 #11 N3 #5 C3 66 63 39 63 0 -0.006 0.000 0.000 4.000 0.000 N4 C5 #11 N3 #5 H1 66 63 39 23 0 179.985 0.000 0.000 4.000 0.000 C1 N1 #3 C4 #10 C3 3 10 3 63 2 0.608 0.001 0.000 6.000 0.000 C1 N1 #3 C6 #12 H3 3 10 1 5 0 60.748 -0.525 -2.099 1.363 0.021 C1 N1 #3 C6 #12 H4 3 10 1 5 0 -57.345 -0.650 -2.099 1.363 0.021 C1 N1 #3 C6 #12 H5 3 10 1 5 0 -178.339 0.001 -2.099 1.363 0.021 C1 N2 #4 C2 #8 C3 3 10 64 63 0 -0.092 0.000 0.000 6.000 0.000 C1 N2 #4 C7 #13 C8 3 10 1 1 0 -100.824 0.981 -1.027 0.694 0.948 C1 N2 #4 C7 #13 H6 3 10 1 5 0 22.143 -1.813 -2.099 1.363 0.021 C1 N2 #4 C7 #13 H7 3 10 1 5 0 137.100 0.368 -2.099 1.363 0.021 C2 N2 #4 C7 #13 C8 64 10 1 1 0 78.271 0.064 0.000 0.000 0.300 C2 N2 #4 C7 #13 H6 64 10 1 5 0 -158.763 0.084 0.000 0.000 0.300 C2 N2 #4 C7 #13 H7 64 10 1 5 0 -43.806 0.051 0.000 0.000 0.300 C2 N4 #6 C5 #11 H2 64 66 63 5 0 179.982 0.000 0.000 7.000 0.000 C2 C3 #9 N3 #5 C5 64 63 39 63 0 0.033 0.000 0.000 4.000 0.000 C2 C3 #9 N3 #5 H1 64 63 39 23 0 -179.958 0.000 0.000 4.000 0.000 C3 N3 #5 C5 #11 H2 63 39 63 5 0 179.989 0.000 0.000 4.000 0.000 C3 C2 #8 N2 #4 C7 63 64 10 1 0 -179.197 0.001 0.000 6.000 0.000 C3 C2 #8 N4 #6 C5 63 64 66 63 0 0.045 0.000 0.000 7.000 0.000 C3 C4 #10 N1 #3 C6 63 3 10 1 2 179.819 0.000 0.000 6.000 0.000 C4 N1 #3 C6 #12 H3 3 10 1 5 0 -118.537 0.525 -2.099 1.363 0.021 C4 N1 #3 C6 #12 H4 3 10 1 5 0 123.370 0.499 -2.099 1.363 0.021 C4 N1 #3 C6 #12 H5 3 10 1 5 0 2.376 -2.075 -2.099 1.363 0.021 C4 C3 #9 N3 #5 C5 3 63 39 63 0 179.956 0.000 0.000 4.000 0.000 C4 C3 #9 N3 #5 H1 3 63 39 23 0 -0.035 0.000 0.000 4.000 0.000 C7 C8 #14 C9 #15 H9 1 1 1 5 0 58.731 0.025 0.639 -0.630 0.264 C7 C8 #14 C9 #15 H10 1 1 1 5 0 -61.542 -0.015 0.639 -0.630 0.264 C7 C8 #14 C9 #15 H11 1 1 1 5 0 178.214 0.000 0.639 -0.630 0.264 C7 C8 #14 C10 #16 H12 1 1 1 5 0 -63.332 -0.038 0.639 -0.630 0.264 C7 C8 #14 C10 #16 H13 1 1 1 5 0 177.482 0.000 0.639 -0.630 0.264 C7 C8 #14 C10 #16 H14 1 1 1 5 0 57.443 0.045 0.639 -0.630 0.264 C9 C8 #14 C7 #13 H6 1 1 1 5 0 64.732 -0.055 0.639 -0.630 0.264 C9 C8 #14 C7 #13 H7 1 1 1 5 0 -51.741 0.141 0.639 -0.630 0.264 C9 C8 #14 C10 #16 H12 1 1 1 5 0 174.296 0.001 0.639 -0.630 0.264 C9 C8 #14 C10 #16 H13 1 1 1 5 0 55.109 0.083 0.639 -0.630 0.264 C9 C8 #14 C10 #16 H14 1 1 1 5 0 -64.930 -0.058 0.639 -0.630 0.264 C10 C8 #14 C7 #13 H6 1 1 1 5 0 -57.670 0.042 0.639 -0.630 0.264 C10 C8 #14 C7 #13 H7 1 1 1 5 0 -174.144 0.001 0.639 -0.630 0.264 C10 C8 #14 C9 #15 H9 1 1 1 5 0 -177.493 0.000 0.639 -0.630 0.264 C10 C8 #14 C9 #15 H10 1 1 1 5 0 62.234 -0.024 0.639 -0.630 0.264 C10 C8 #14 C9 #15 H11 1 1 1 5 0 -58.010 0.036 0.639 -0.630 0.264 H1 N3 #5 C5 #11 H2 23 39 63 5 0 -0.020 0.000 0.000 4.000 0.000 H6 C7 #13 C8 #14 H8 5 1 1 5 0 -177.250 -0.001 0.284 -1.386 0.314 H7 C7 #13 C8 #14 H8 5 1 1 5 0 66.276 -0.954 0.284 -1.386 0.314 H8 C8 #14 C9 #15 H9 5 1 1 5 0 -60.218 -0.832 0.284 -1.386 0.314 H8 C8 #14 C9 #15 H10 5 1 1 5 0 179.509 0.000 0.284 -1.386 0.314 H8 C8 #14 C9 #15 H11 5 1 1 5 0 59.265 -0.809 0.284 -1.386 0.314 H8 C8 #14 C10 #16 H12 5 1 1 5 0 57.075 -0.756 0.284 -1.386 0.314 H8 C8 #14 C10 #16 H13 5 1 1 5 0 -62.111 -0.873 0.284 -1.386 0.314 H8 C8 #14 C10 #16 H14 5 1 1 5 0 177.850 -0.001 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -7.8979 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -130.763 22.466 53.238 -30.772 -146.724 -6.505 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 O2 #2 4.094 -0.054 0.020 -0.074 19.323 3.717 0.070 N3 #5 O2 #2 2.958 0.570 1.233 -0.663 -1.567 3.776 0.068 N3 #5 N1 #3 3.670 -0.053 0.175 -0.228 -0.934 3.938 0.072 N3 #5 N2 #4 3.486 0.008 0.327 -0.318 -0.989 3.938 0.072 N4 #6 N1 #3 4.066 -0.059 0.026 -0.085 19.159 3.767 0.070 C1 #7 O2 #2 3.630 -0.062 0.108 -0.170 -26.615 3.776 0.066 C1 #7 N3 #5 4.101 -0.067 0.048 -0.116 1.833 3.984 0.070 C1 #7 N4 #6 3.687 -0.063 0.105 -0.169 -25.995 3.823 0.067 C2 #8 O1 #1 3.529 -0.017 0.223 -0.240 -11.510 3.916 0.061 C2 #8 O2 #2 3.562 -0.027 0.199 -0.226 -11.405 3.916 0.061 C2 #8 N1 #3 2.715 3.800 5.603 -1.804 -10.983 4.055 0.068 C3 #9 O1 #1 4.002 -0.060 0.046 -0.106 11.053 3.916 0.061 C3 #9 C1 #7 2.767 3.414 5.089 -1.675 -14.432 4.095 0.067 C4 #10 O1 #1 3.604 -0.060 0.118 -0.178 -27.777 3.776 0.066 C4 #10 N2 #4 2.868 1.568 2.650 -1.083 -25.817 3.938 0.070 C4 #10 N4 #6 3.604 -0.056 0.140 -0.196 -27.550 3.823 0.067 C5 #11 O2 #2 4.248 -0.050 0.021 -0.071 -1.608 3.916 0.061 C5 #11 N1 #3 4.458 -0.053 0.020 -0.073 -1.129 4.055 0.068 C5 #11 N2 #4 3.462 0.092 0.472 -0.380 -1.095 4.055 0.068 C5 #11 C1 #7 4.474 -0.054 0.021 -0.075 1.848 4.095 0.067 C5 #11 C4 #10 3.589 0.026 0.343 -0.316 1.786 4.095 0.067 C6 #12 O1 #1 2.698 1.713 2.826 -1.112 -15.503 3.747 0.067 C6 #12 O2 #2 2.800 1.088 1.966 -0.878 -14.950 3.747 0.067 C6 #12 N2 #4 3.705 -0.060 0.140 -0.200 -8.421 3.914 0.070 C6 #12 C2 #8 4.164 -0.065 0.050 -0.116 6.864 4.075 0.067 C6 #12 C3 #9 3.684 -0.022 0.234 -0.257 -4.736 4.075 0.067 C7 #13 O1 #1 2.795 1.114 2.002 -0.888 -14.977 3.747 0.067 C7 #13 N1 #3 3.752 -0.065 0.120 -0.184 -8.259 3.914 0.070 C7 #13 N4 #6 2.942 0.663 1.365 -0.703 -14.123 3.795 0.067 C7 #13 C3 #9 3.722 -0.033 0.207 -0.240 -4.689 4.075 0.067 C7 #13 C4 #10 4.329 -0.054 0.021 -0.076 16.270 3.961 0.068 C7 #13 C5 #11 4.210 -0.064 0.044 -0.108 0.854 4.075 0.067 C8 #14 O1 #1 3.656 -0.065 0.091 -0.156 0.000 3.747 0.067 C8 #14 N4 #6 3.416 -0.018 0.250 -0.267 0.000 3.795 0.067 C8 #14 C1 #7 3.438 0.048 0.388 -0.341 0.000 3.961 0.068 C8 #14 C2 #8 3.227 0.468 1.072 -0.604 0.000 4.075 0.067 C8 #14 C3 #9 4.449 -0.054 0.021 -0.075 0.000 4.075 0.067 C8 #14 C5 #11 4.642 -0.044 0.012 -0.057 0.000 4.075 0.067 C9 #15 N2 #4 3.829 -0.069 0.092 -0.161 0.000 3.914 0.070 C9 #15 C2 #8 4.529 -0.050 0.017 -0.067 0.000 4.075 0.067 C10 #16 O1 #1 3.367 -0.015 0.252 -0.267 0.000 3.747 0.067 C10 #16 N2 #4 3.081 0.543 1.203 -0.660 0.000 3.914 0.070 C10 #16 C1 #7 3.444 0.044 0.380 -0.337 0.000 3.961 0.068 C10 #16 C2 #8 3.972 -0.065 0.092 -0.157 0.000 4.075 0.067 H1 #17 C2 #8 3.152 -0.021 0.082 -0.103 6.095 3.403 0.031 H1 #17 C4 #10 2.897 0.011 0.164 -0.153 16.317 3.299 0.033 H2 #18 C2 #8 3.176 0.058 0.214 -0.156 3.361 3.793 0.025 H2 #18 C3 #9 3.226 0.038 0.178 -0.141 -2.698 3.793 0.025 H2 #18 H1 #17 2.563 -0.012 0.062 -0.074 3.860 2.792 0.021 H3 #19 O1 #1 2.671 0.156 0.430 -0.275 0.000 3.280 0.036 H3 #19 O2 #2 3.528 -0.031 0.014 -0.045 0.000 3.280 0.036 H3 #19 C1 #7 2.700 0.481 0.856 -0.375 0.000 3.633 0.027 H3 #19 C4 #10 3.141 0.023 0.165 -0.141 0.000 3.633 0.027 H4 #20 O1 #1 2.630 0.207 0.511 -0.304 0.000 3.280 0.036 H4 #20 O2 #2 3.577 -0.029 0.012 -0.041 0.000 3.280 0.036 H4 #20 C1 #7 2.678 0.533 0.927 -0.395 0.000 3.633 0.027 H4 #20 C4 #10 3.173 0.014 0.146 -0.133 0.000 3.633 0.027 H5 #21 O2 #2 2.376 0.870 1.453 -0.582 0.000 3.280 0.036 H5 #21 C1 #7 3.375 -0.019 0.069 -0.089 0.000 3.633 0.027 H5 #21 C3 #9 3.938 -0.023 0.015 -0.038 0.000 3.793 0.025 H5 #21 C4 #10 2.537 0.998 1.555 -0.558 0.000 3.633 0.027 H6 #22 O1 #1 2.403 0.760 1.302 -0.542 0.000 3.280 0.036 H6 #22 C1 #7 2.575 0.846 1.352 -0.507 0.000 3.633 0.027 H6 #22 C2 #8 3.338 0.007 0.119 -0.113 0.000 3.793 0.025 H6 #22 C9 #15 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H6 #22 C10 #16 2.775 0.298 0.600 -0.303 0.000 3.599 0.028 H7 #23 N4 #6 2.691 0.203 0.491 -0.288 0.000 3.368 0.034 H7 #23 C1 #7 3.264 -0.006 0.105 -0.110 0.000 3.633 0.027 H7 #23 C2 #8 2.633 0.950 1.469 -0.518 0.000 3.793 0.025 H7 #23 C3 #9 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025 H7 #23 C5 #11 3.978 -0.023 0.013 -0.036 0.000 3.793 0.025 H7 #23 C9 #15 2.690 0.457 0.827 -0.370 0.000 3.599 0.028 H7 #23 C10 #16 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H8 #24 N2 #4 2.724 0.356 0.695 -0.338 0.000 3.563 0.030 H8 #24 N4 #6 2.840 0.066 0.269 -0.203 0.000 3.368 0.034 H8 #24 C1 #7 3.824 -0.025 0.014 -0.039 0.000 3.633 0.027 H8 #24 C2 #8 2.957 0.222 0.470 -0.247 0.000 3.793 0.025 H8 #24 C5 #11 3.947 -0.023 0.015 -0.038 0.000 3.793 0.025 H8 #24 H6 #22 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #24 H7 #23 2.546 0.025 0.143 -0.118 0.000 2.970 0.022 H9 #25 C7 #13 2.751 0.338 0.659 -0.320 0.000 3.599 0.028 H9 #25 C10 #16 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H9 #25 H6 #22 3.147 -0.019 0.010 -0.029 0.000 2.970 0.022 H9 #25 H7 #23 2.470 0.060 0.203 -0.143 0.000 2.970 0.022 H9 #25 H8 #24 2.481 0.054 0.192 -0.139 0.000 2.970 0.022 H10 #26 C7 #13 2.781 0.289 0.588 -0.299 0.000 3.599 0.028 H10 #26 C10 #16 2.780 0.290 0.589 -0.299 0.000 3.599 0.028 H10 #26 H6 #22 2.608 0.007 0.107 -0.100 0.000 2.970 0.022 H10 #26 H7 #23 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022 H10 #26 H8 #24 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #27 C7 #13 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H11 #27 C10 #16 2.739 0.358 0.688 -0.329 0.000 3.599 0.028 H11 #27 H8 #24 2.476 0.057 0.197 -0.141 0.000 2.970 0.022 H12 #28 O1 #1 3.024 -0.023 0.100 -0.123 0.000 3.280 0.036 H12 #28 N1 #3 3.793 -0.026 0.013 -0.039 0.000 3.563 0.030 H12 #28 N2 #4 2.812 0.221 0.497 -0.276 0.000 3.563 0.030 H12 #28 C1 #7 2.930 0.142 0.364 -0.222 0.000 3.633 0.027 H12 #28 C2 #8 3.585 -0.021 0.050 -0.071 0.000 3.793 0.025 H12 #28 C7 #13 2.839 0.211 0.473 -0.262 0.000 3.599 0.028 H12 #28 C9 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H12 #28 H8 #24 2.468 0.061 0.204 -0.144 0.000 2.970 0.022 H13 #29 C7 #13 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H13 #29 C9 #15 2.715 0.405 0.754 -0.349 0.000 3.599 0.028 H13 #29 H8 #24 2.494 0.047 0.182 -0.134 0.000 2.970 0.022 H13 #29 H10 #26 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022 H13 #29 H11 #27 2.491 0.048 0.184 -0.135 0.000 2.970 0.022 H14 #30 O1 #1 3.051 -0.026 0.090 -0.116 0.000 3.280 0.036 H14 #30 N2 #4 3.440 -0.028 0.046 -0.075 0.000 3.563 0.030 H14 #30 C1 #7 3.515 -0.026 0.042 -0.068 0.000 3.633 0.027 H14 #30 C7 #13 2.794 0.270 0.560 -0.290 0.000 3.599 0.028 H14 #30 C9 #15 2.802 0.258 0.542 -0.284 0.000 3.599 0.028 H14 #30 H6 #22 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 H14 #30 H8 #24 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H14 #30 H10 #26 2.633 0.002 0.096 -0.094 0.000 2.970 0.022 H14 #30 H11 #27 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2,6-TRIMETHYL-4-PYRIDONE 1,8-BIPHENYLENEDIOL CLATHRATE (A 981051407 New Structure Name/Conformational Index: CEWYIM30 RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=C O2 #2 OC=C C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB H1 #15 HOCC H2 #16 HOCC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 H1 #15 29 H2 #16 29 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.532 O2 #2 -0.532 C1 #3 0.000 C2 #4 0.083 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 0.000 C7 #9 0.000 C8 #10 0.083 C9 #11 -0.150 C10 #12 -0.150 C11 #13 -0.150 C12 #14 0.000 H1 #15 0.450 H2 #16 0.450 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 54.79923 Bond Stretching 14.95841 Angle Bending 42.04869 Out-of-Plane Bending 0.00630 Stretch-Bend -20.57686 Bond Torsion Rotatable Bonds 1.28697 Ring Bonds 0.19191 Total Torsion 1.47888 Nonbonded vdW Repulsion 44.98759 vdW Attraction -21.61453 Net vdW 23.37306 Electrostatic -6.48926 RMS gradient = 3.69E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #4 6 37 0 1.359 1.376 -0.017 0.119 5.614 O1 #1 H1 #15 6 29 0 0.971 0.973 -0.002 0.002 7.839 O2 #2 C8 #10 6 37 0 1.359 1.376 -0.017 0.119 5.614 O2 #2 H2 #16 6 29 0 0.971 0.973 -0.002 0.002 7.839 C1 #3 C2 #4 37 37 0 1.432 1.374 0.058 1.194 5.573 C1 #3 C6 #8 37 37 0 1.382 1.374 0.008 0.024 5.573 C1 #3 C7 #9 37 37 0 1.495 1.374 0.121 4.637 5.573 C2 #4 C3 #5 37 37 0 1.393 1.374 0.019 0.145 5.573 C3 #5 C4 #6 37 37 0 1.412 1.374 0.038 0.548 5.573 C3 #5 H3 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #6 C5 #7 37 37 0 1.399 1.374 0.025 0.244 5.573 C4 #6 H4 #18 37 5 0 1.088 1.084 0.004 0.006 5.306 C5 #7 C6 #8 37 37 0 1.431 1.374 0.057 1.169 5.573 C5 #7 H5 #19 37 5 0 1.084 1.084 0.000 0.000 5.306 C6 #8 C12 #14 37 37 0 1.476 1.374 0.102 3.415 5.573 C7 #9 C8 #10 37 37 0 1.432 1.374 0.058 1.189 5.573 C7 #9 C12 #14 37 37 0 1.382 1.374 0.008 0.025 5.573 C8 #10 C9 #11 37 37 0 1.393 1.374 0.019 0.146 5.573 C9 #11 C10 #12 37 37 0 1.412 1.374 0.038 0.546 5.573 C9 #11 H6 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #12 C11 #13 37 37 0 1.399 1.374 0.025 0.245 5.573 C10 #12 H7 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C11 #13 C12 #14 37 37 0 1.431 1.374 0.057 1.169 5.573 C11 #13 H8 #22 37 5 0 1.084 1.084 0.000 0.000 5.306 TOTAL BOND STRAIN ENERGY = 14.9584 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 H1 37 6 29 0 107.381 105.409 1.972 0.061 0.726 C8 O2 #2 H2 37 6 29 0 107.375 105.409 1.966 0.061 0.726 C2 C1 #3 C6 37 37 37 0 119.958 119.977 -0.019 0.000 0.669 C2 C1 #3 C7 37 37 37 0 150.441 119.977 30.464 10.716 0.669 C6 C1 #3 C7 37 37 37 4 89.602 90.193 -0.591 0.011 1.380 O1 C2 #4 C1 6 37 37 0 121.637 116.495 5.142 0.541 0.968 O1 C2 #4 C3 6 37 37 0 119.445 116.495 2.950 0.181 0.968 C1 C2 #4 C3 37 37 37 0 118.910 119.977 -1.067 0.017 0.669 C2 C3 #5 C4 37 37 37 0 120.673 119.977 0.696 0.007 0.669 C2 C3 #5 H3 37 37 5 0 119.659 120.571 -0.912 0.010 0.563 C4 C3 #5 H3 37 37 5 0 119.663 120.571 -0.908 0.010 0.563 C3 C4 #6 C5 37 37 37 0 121.131 119.977 1.154 0.019 0.669 C3 C4 #6 H4 37 37 5 0 119.225 120.571 -1.346 0.023 0.563 C5 C4 #6 H4 37 37 5 0 119.642 120.571 -0.929 0.011 0.563 C4 C5 #7 C6 37 37 37 0 117.716 119.977 -2.261 0.076 0.669 C4 C5 #7 H5 37 37 5 0 121.873 120.571 1.302 0.021 0.563 C6 C5 #7 H5 37 37 5 0 120.410 120.571 -0.161 0.000 0.563 C1 C6 #8 C5 37 37 37 0 121.589 119.977 1.612 0.038 0.669 C1 C6 #8 C12 37 37 37 4 90.384 90.193 0.191 0.001 1.380 C5 C6 #8 C12 37 37 37 0 148.025 119.977 28.048 9.279 0.669 C1 C7 #9 C8 37 37 37 0 150.440 119.977 30.463 10.716 0.669 C1 C7 #9 C12 37 37 37 4 89.595 90.193 -0.598 0.011 1.380 C8 C7 #9 C12 37 37 37 0 119.964 119.977 -0.013 0.000 0.669 O2 C8 #10 C7 6 37 37 0 121.642 116.495 5.147 0.542 0.968 O2 C8 #10 C9 6 37 37 0 119.441 116.495 2.946 0.180 0.968 C7 C8 #10 C9 37 37 37 0 118.910 119.977 -1.067 0.017 0.669 C8 C9 #11 C10 37 37 37 0 120.669 119.977 0.692 0.007 0.669 C8 C9 #11 H6 37 37 5 0 119.662 120.571 -0.909 0.010 0.563 C10 C9 #11 H6 37 37 5 0 119.664 120.571 -0.907 0.010 0.563 C9 C10 #12 C11 37 37 37 0 121.138 119.977 1.161 0.020 0.669 C9 C10 #12 H7 37 37 5 0 119.229 120.571 -1.342 0.022 0.563 C11 C10 #12 H7 37 37 5 0 119.631 120.571 -0.940 0.011 0.563 C10 C11 #13 C12 37 37 37 0 117.715 119.977 -2.262 0.076 0.669 C10 C11 #13 H8 37 37 5 0 121.880 120.571 1.309 0.021 0.563 C12 C11 #13 H8 37 37 5 0 120.405 120.571 -0.166 0.000 0.563 C6 C12 #14 C7 37 37 37 4 90.381 90.193 0.188 0.001 1.380 C6 C12 #14 C11 37 37 37 0 148.036 119.977 28.059 9.285 0.669 C7 C12 #14 C11 37 37 37 0 121.581 119.977 1.604 0.037 0.669 TOTAL ANGLE STRAIN ENERGY = 42.0487 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 H1 37 6 29 0 107.381 1.972 -0.017 -0.020 0.241 H1 O1 #1 C2 29 6 37 0 107.381 1.972 -0.002 -0.001 0.130 C8 O2 #2 H2 37 6 29 0 107.375 1.966 -0.017 -0.020 0.241 H2 O2 #2 C8 29 6 37 0 107.375 1.966 -0.002 -0.001 0.130 C2 C1 #3 C6 37 37 37 0 119.958 -0.019 0.058 0.001 -0.411 C6 C1 #3 C2 37 37 37 0 119.958 -0.019 0.008 0.000 -0.411 C2 C1 #3 C7 37 37 37 0 150.441 30.464 0.058 -1.816 -0.411 C7 C1 #3 C2 37 37 37 0 150.441 30.464 0.121 -3.799 -0.411 C6 C1 #3 C7 37 37 37 4 89.602 -0.591 0.008 -0.004 0.300 C7 C1 #3 C6 37 37 37 4 89.602 -0.591 0.121 -0.054 0.300 O1 C2 #4 C1 6 37 37 0 121.637 5.142 -0.017 -0.181 0.830 C1 C2 #4 O1 37 37 6 0 121.637 5.142 0.058 0.253 0.339 O1 C2 #4 C3 6 37 37 0 119.445 2.950 -0.017 -0.104 0.830 C3 C2 #4 O1 37 37 6 0 119.445 2.950 0.019 0.049 0.339 C1 C2 #4 C3 37 37 37 0 118.910 -1.067 0.058 0.064 -0.411 C3 C2 #4 C1 37 37 37 0 118.910 -1.067 0.019 0.021 -0.411 C2 C3 #5 C4 37 37 37 0 120.673 0.696 0.019 -0.014 -0.411 C4 C3 #5 C2 37 37 37 0 120.673 0.696 0.038 -0.028 -0.411 C2 C3 #5 H3 37 37 5 0 119.659 -0.912 0.019 -0.011 0.250 H3 C3 #5 C2 5 37 37 0 119.659 -0.912 0.003 -0.002 0.279 C4 C3 #5 H3 37 37 5 0 119.663 -0.908 0.038 -0.022 0.250 H3 C3 #5 C4 5 37 37 0 119.663 -0.908 0.003 -0.002 0.279 C3 C4 #6 C5 37 37 37 0 121.131 1.154 0.038 -0.046 -0.411 C5 C4 #6 C3 37 37 37 0 121.131 1.154 0.025 -0.030 -0.411 C3 C4 #6 H4 37 37 5 0 119.225 -1.346 0.038 -0.032 0.250 H4 C4 #6 C3 5 37 37 0 119.225 -1.346 0.004 -0.004 0.279 C5 C4 #6 H4 37 37 5 0 119.642 -0.929 0.025 -0.015 0.250 H4 C4 #6 C5 5 37 37 0 119.642 -0.929 0.004 -0.003 0.279 C4 C5 #7 C6 37 37 37 0 117.716 -2.261 0.025 0.059 -0.411 C6 C5 #7 C4 37 37 37 0 117.716 -2.261 0.057 0.133 -0.411 C4 C5 #7 H5 37 37 5 0 121.873 1.302 0.025 0.021 0.250 H5 C5 #7 C4 5 37 37 0 121.873 1.302 0.000 0.000 0.279 C6 C5 #7 H5 37 37 5 0 120.410 -0.161 0.057 -0.006 0.250 H5 C5 #7 C6 5 37 37 0 120.410 -0.161 0.000 0.000 0.279 C1 C6 #8 C5 37 37 37 0 121.589 1.612 0.008 -0.013 -0.411 C5 C6 #8 C1 37 37 37 0 121.589 1.612 0.057 -0.095 -0.411 C1 C6 #8 C12 37 37 37 4 90.384 0.191 0.008 0.001 0.300 C12 C6 #8 C1 37 37 37 4 90.384 0.191 0.102 0.015 0.300 C5 C6 #8 C12 37 37 37 0 148.025 28.048 0.057 -1.654 -0.411 C12 C6 #8 C5 37 37 37 0 148.025 28.048 0.102 -2.950 -0.411 C1 C7 #9 C8 37 37 37 0 150.440 30.463 0.121 -3.799 -0.411 C8 C7 #9 C1 37 37 37 0 150.440 30.463 0.058 -1.813 -0.411 C1 C7 #9 C12 37 37 37 4 89.595 -0.598 0.121 -0.054 0.300 C12 C7 #9 C1 37 37 37 4 89.595 -0.598 0.008 -0.004 0.300 C8 C7 #9 C12 37 37 37 0 119.964 -0.013 0.058 0.001 -0.411 C12 C7 #9 C8 37 37 37 0 119.964 -0.013 0.008 0.000 -0.411 O2 C8 #10 C7 6 37 37 0 121.642 5.147 -0.017 -0.181 0.830 C7 C8 #10 O2 37 37 6 0 121.642 5.147 0.058 0.253 0.339 O2 C8 #10 C9 6 37 37 0 119.441 2.946 -0.017 -0.104 0.830 C9 C8 #10 O2 37 37 6 0 119.441 2.946 0.019 0.049 0.339 C7 C8 #10 C9 37 37 37 0 118.910 -1.067 0.058 0.064 -0.411 C9 C8 #10 C7 37 37 37 0 118.910 -1.067 0.019 0.021 -0.411 C8 C9 #11 C10 37 37 37 0 120.669 0.692 0.019 -0.014 -0.411 C10 C9 #11 C8 37 37 37 0 120.669 0.692 0.038 -0.027 -0.411 C8 C9 #11 H6 37 37 5 0 119.662 -0.909 0.019 -0.011 0.250 H6 C9 #11 C8 5 37 37 0 119.662 -0.909 0.003 -0.002 0.279 C10 C9 #11 H6 37 37 5 0 119.664 -0.907 0.038 -0.022 0.250 H6 C9 #11 C10 5 37 37 0 119.664 -0.907 0.003 -0.002 0.279 C9 C10 #12 C11 37 37 37 0 121.138 1.161 0.038 -0.046 -0.411 C11 C10 #12 C9 37 37 37 0 121.138 1.161 0.025 -0.030 -0.411 C9 C10 #12 H7 37 37 5 0 119.229 -1.342 0.038 -0.032 0.250 H7 C10 #12 C9 5 37 37 0 119.229 -1.342 0.004 -0.004 0.279 C11 C10 #12 H7 37 37 5 0 119.631 -0.940 0.025 -0.015 0.250 H7 C10 #12 C11 5 37 37 0 119.631 -0.940 0.004 -0.003 0.279 C10 C11 #13 C12 37 37 37 0 117.715 -2.262 0.025 0.059 -0.411 C12 C11 #13 C10 37 37 37 0 117.715 -2.262 0.057 0.133 -0.411 C10 C11 #13 H8 37 37 5 0 121.880 1.309 0.025 0.021 0.250 H8 C11 #13 C10 5 37 37 0 121.880 1.309 0.000 0.000 0.279 C12 C11 #13 H8 37 37 5 0 120.405 -0.166 0.057 -0.006 0.250 H8 C11 #13 C12 5 37 37 0 120.405 -0.166 0.000 0.000 0.279 C6 C12 #14 C7 37 37 37 4 90.381 0.188 0.102 0.014 0.300 C7 C12 #14 C6 37 37 37 4 90.381 0.188 0.008 0.001 0.300 C6 C12 #14 C11 37 37 37 0 148.036 28.059 0.102 -2.951 -0.411 C11 C12 #14 C6 37 37 37 0 148.036 28.059 0.057 -1.655 -0.411 C7 C12 #14 C11 37 37 37 0 121.581 1.604 0.008 -0.013 -0.411 C11 C12 #14 C7 37 37 37 0 121.581 1.604 0.057 -0.095 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = -20.5769 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #9 37 37 37 37 0.000 0.000 0.035 C2 C1 C7 C6 #8 37 37 37 37 -0.062 0.000 0.035 C6 C1 C7 C2 #4 37 37 37 37 0.000 0.000 0.035 O1 C2 C1 C3 #5 6 37 37 37 0.840 0.001 0.048 O1 C2 C3 C1 #3 6 37 37 37 -0.822 0.001 0.048 C1 C2 C3 O1 #1 37 37 37 6 0.817 0.001 0.048 C2 C3 C4 H3 #17 37 37 37 5 0.679 0.000 0.015 C2 C3 H3 C4 #6 37 37 5 37 -0.672 0.000 0.015 C4 C3 H3 C2 #4 37 37 5 37 0.672 0.000 0.015 C3 C4 C5 H4 #18 37 37 37 5 0.381 0.000 0.015 C3 C4 H4 C5 #7 37 37 5 37 -0.373 0.000 0.015 C5 C4 H4 C3 #5 37 37 5 37 0.375 0.000 0.015 C4 C5 C6 H5 #19 37 37 37 5 -0.164 0.000 0.015 C4 C5 H5 C6 #8 37 37 5 37 0.171 0.000 0.015 C6 C5 H5 C4 #6 37 37 5 37 -0.168 0.000 0.015 C1 C6 C5 C12 #14 37 37 37 37 -0.328 0.000 0.035 C1 C6 C12 C5 #7 37 37 37 37 0.280 0.000 0.035 C5 C6 C12 C1 #3 37 37 37 37 -0.528 0.000 0.035 C1 C7 C8 C12 #14 37 37 37 37 0.062 0.000 0.035 C1 C7 C12 C8 #10 37 37 37 37 0.000 0.000 0.035 C8 C7 C12 C1 #3 37 37 37 37 0.000 0.000 0.035 O2 C8 C7 C9 #11 6 37 37 37 0.844 0.001 0.048 O2 C8 C9 C7 #9 6 37 37 37 -0.825 0.001 0.048 C7 C8 C9 O2 #2 37 37 37 6 0.821 0.001 0.048 C8 C9 C10 H6 #20 37 37 37 5 0.680 0.000 0.015 C8 C9 H6 C10 #12 37 37 5 37 -0.674 0.000 0.015 C10 C9 H6 C8 #10 37 37 5 37 0.674 0.000 0.015 C9 C10 C11 H7 #21 37 37 37 5 0.386 0.000 0.015 C9 C10 H7 C11 #13 37 37 5 37 -0.378 0.000 0.015 C11 C10 H7 C9 #11 37 37 5 37 0.380 0.000 0.015 C10 C11 C12 H8 #22 37 37 37 5 -0.173 0.000 0.015 C10 C11 H8 C12 #14 37 37 5 37 0.180 0.000 0.015 C12 C11 H8 C10 #12 37 37 5 37 -0.177 0.000 0.015 C6 C12 C7 C11 #13 37 37 37 37 -0.282 0.000 0.035 C6 C12 C11 C7 #9 37 37 37 37 0.532 0.000 0.035 C7 C12 C11 C6 #8 37 37 37 37 -0.331 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0063 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #4 C1 #3 C6 6 37 37 37 0 -177.272 0.016 0.000 7.000 0.000 O1 C2 #4 C1 #3 C7 6 37 37 37 0 2.800 0.017 0.000 7.000 0.000 O1 C2 #4 C3 #5 C4 6 37 37 37 0 177.814 0.010 0.000 7.000 0.000 O1 C2 #4 C3 #5 H3 6 37 37 5 0 -1.404 0.004 0.000 7.000 0.000 O2 C8 #10 C7 #9 C1 6 37 37 37 0 2.805 0.017 0.000 7.000 0.000 O2 C8 #10 C7 #9 C12 6 37 37 37 0 -177.267 0.016 0.000 7.000 0.000 O2 C8 #10 C9 #11 C10 6 37 37 37 0 177.811 0.010 0.000 7.000 0.000 O2 C8 #10 C9 #11 H6 6 37 37 5 0 -1.405 0.004 0.000 7.000 0.000 C1 C2 #4 O1 #1 H1 37 37 6 29 0 19.327 0.307 0.000 2.801 0.000 C1 C2 #4 C3 #5 C4 37 37 37 37 0 -1.247 0.003 0.000 7.000 0.000 C1 C2 #4 C3 #5 H3 37 37 37 5 0 179.534 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.184 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 H5 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C1 C6 #8 C12 #14 C7 37 37 37 37 4 1.540 0.004 0.000 6.000 0.000 C1 C6 #8 C12 #14 C11 37 37 37 37 0 -178.992 0.002 0.000 7.000 0.000 C1 C7 #9 C8 #10 C9 37 37 37 37 0 -178.159 0.007 0.000 7.000 0.000 C1 C7 #9 C12 #14 C6 37 37 37 37 4 -1.424 0.004 0.000 6.000 0.000 C1 C7 #9 C12 #14 C11 37 37 37 37 0 178.907 0.003 0.000 7.000 0.000 C2 C1 #3 C6 #8 C5 37 37 37 37 0 -1.060 0.002 0.000 7.000 0.000 C2 C1 #3 C6 #8 C12 37 37 37 37 0 178.612 0.004 0.000 7.000 0.000 C2 C1 #3 C7 #9 C8 37 37 37 37 0 1.396 0.004 0.000 7.000 0.000 C2 C1 #3 C7 #9 C12 37 37 37 37 0 -178.542 0.005 0.000 7.000 0.000 C2 C3 #5 C4 #6 C5 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.561 0.000 0.000 7.000 0.000 C3 C2 #4 O1 #1 H1 37 37 6 29 0 -159.709 0.337 0.000 2.801 0.000 C3 C2 #4 C1 #3 C6 37 37 37 37 0 1.768 0.007 0.000 7.000 0.000 C3 C2 #4 C1 #3 C7 37 37 37 37 0 -178.160 0.007 0.000 7.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.722 0.001 0.000 7.000 0.000 C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.471 0.001 0.000 7.000 0.000 C4 C5 #7 C6 #8 C12 37 37 37 37 0 -179.564 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 H3 37 37 37 5 0 179.221 0.001 0.000 7.000 0.000 C5 C6 #8 C1 #3 C7 37 37 37 37 0 178.905 0.003 0.000 7.000 0.000 C5 C6 #8 C12 #14 C7 37 37 37 37 0 -178.988 0.002 0.000 7.000 0.000 C5 C6 #8 C12 #14 C11 37 37 37 37 0 0.480 0.000 0.000 7.000 0.000 C6 C1 #3 C7 #9 C8 37 37 37 37 0 -178.541 0.005 0.000 7.000 0.000 C6 C1 #3 C7 #9 C12 37 37 37 37 4 1.520 0.004 0.000 6.000 0.000 C6 C5 #7 C4 #6 H4 37 37 37 5 0 -179.716 0.000 0.000 7.000 0.000 C6 C12 #14 C7 #9 C8 37 37 37 37 0 178.612 0.004 0.000 7.000 0.000 C6 C12 #14 C11 #13 C10 37 37 37 37 0 -179.567 0.000 0.000 7.000 0.000 C6 C12 #14 C11 #13 H8 37 37 37 5 0 0.634 0.001 0.000 7.000 0.000 C7 C1 #3 C6 #8 C12 37 37 37 37 4 -1.424 0.004 0.000 6.000 0.000 C7 C8 #10 O2 #2 H2 37 37 6 29 0 19.319 0.307 0.000 2.801 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 -1.246 0.003 0.000 7.000 0.000 C7 C8 #10 C9 #11 H6 37 37 37 5 0 179.537 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 C10 37 37 37 37 0 -0.191 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 H8 37 37 37 5 0 -179.991 0.000 0.000 7.000 0.000 C8 C7 #9 C12 #14 C11 37 37 37 37 0 -1.058 0.002 0.000 7.000 0.000 C8 C9 #11 C10 #12 C11 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 H7 37 37 37 5 0 -179.561 0.000 0.000 7.000 0.000 C9 C8 #10 O2 #2 H2 37 37 6 29 0 -159.712 0.337 0.000 2.801 0.000 C9 C8 #10 C7 #9 C12 37 37 37 37 0 1.769 0.007 0.000 7.000 0.000 C9 C10 #12 C11 #13 C12 37 37 37 37 0 0.731 0.001 0.000 7.000 0.000 C9 C10 #12 C11 #13 H8 37 37 37 5 0 -179.472 0.001 0.000 7.000 0.000 C11 C10 #12 C9 #11 H6 37 37 37 5 0 179.213 0.001 0.000 7.000 0.000 C12 C6 #8 C5 #7 H5 37 37 37 5 0 0.626 0.001 0.000 7.000 0.000 C12 C11 #13 C10 #12 H7 37 37 37 5 0 -179.713 0.000 0.000 7.000 0.000 H3 C3 #5 C4 #6 H4 5 37 37 5 0 -0.343 0.000 0.000 7.000 0.000 H4 C4 #6 C5 #7 H5 5 37 37 5 0 0.091 0.000 0.000 7.000 0.000 H6 C9 #11 C10 #12 H7 5 37 37 5 0 -0.345 0.000 0.000 7.000 0.000 H7 C10 #12 C11 #13 H8 5 37 37 5 0 0.084 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.4789 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 18.171 23.373 44.988 -21.615 -6.489 1.287 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 4.089 -0.049 0.012 -0.061 22.751 3.558 0.076 C1 #3 O2 #2 3.471 0.013 0.298 -0.284 0.000 3.936 0.063 C2 #4 O2 #2 4.258 -0.052 0.023 -0.075 -3.386 3.936 0.063 C4 #6 O1 #1 3.673 -0.047 0.150 -0.197 5.344 3.936 0.063 C4 #6 C1 #3 2.806 3.802 5.606 -1.804 0.000 4.193 0.068 C5 #7 O1 #1 4.205 -0.055 0.027 -0.081 6.234 3.936 0.063 C5 #7 C2 #4 2.847 3.301 4.949 -1.648 -1.064 4.193 0.068 C6 #8 O1 #1 3.685 -0.049 0.144 -0.193 0.000 3.936 0.063 C6 #8 O2 #2 4.427 -0.044 0.014 -0.058 0.000 3.936 0.063 C6 #8 C3 #5 2.796 3.947 5.794 -1.848 0.000 4.193 0.068 C7 #9 O1 #1 3.471 0.013 0.298 -0.284 0.000 3.936 0.063 C7 #9 C3 #5 3.928 -0.053 0.155 -0.208 0.000 4.193 0.068 C7 #9 C4 #6 4.162 -0.068 0.075 -0.142 0.000 4.193 0.068 C7 #9 C5 #7 3.444 0.245 0.732 -0.487 0.000 4.193 0.068 C8 #10 O1 #1 4.258 -0.052 0.023 -0.075 -3.386 3.936 0.063 C8 #10 C2 #4 3.986 -0.060 0.129 -0.189 0.420 4.193 0.068 C8 #10 C6 #8 3.437 0.256 0.749 -0.493 0.000 4.193 0.068 C9 #11 C1 #3 3.928 -0.053 0.155 -0.208 0.000 4.193 0.068 C9 #11 C6 #8 4.148 -0.068 0.078 -0.146 0.000 4.193 0.068 C10 #12 O2 #2 3.673 -0.047 0.150 -0.197 5.344 3.936 0.063 C10 #12 C1 #3 4.162 -0.068 0.075 -0.142 0.000 4.193 0.068 C10 #12 C6 #8 3.898 -0.049 0.170 -0.218 0.000 4.193 0.068 C10 #12 C7 #9 2.806 3.804 5.608 -1.804 0.000 4.193 0.068 C11 #13 O2 #2 4.205 -0.055 0.027 -0.081 6.234 3.936 0.063 C11 #13 C1 #3 3.444 0.245 0.732 -0.487 0.000 4.193 0.068 C11 #13 C5 #7 3.904 -0.050 0.167 -0.216 1.417 4.193 0.068 C11 #13 C8 #10 2.847 3.301 4.949 -1.648 -1.064 4.193 0.068 C12 #14 O1 #1 4.427 -0.044 0.014 -0.058 0.000 3.936 0.063 C12 #14 O2 #2 3.685 -0.049 0.144 -0.193 0.000 3.936 0.063 C12 #14 C2 #4 3.437 0.256 0.749 -0.493 0.000 4.193 0.068 C12 #14 C3 #5 4.148 -0.068 0.078 -0.146 0.000 4.193 0.068 C12 #14 C4 #6 3.898 -0.049 0.170 -0.218 0.000 4.193 0.068 C12 #14 C9 #11 2.796 3.945 5.792 -1.847 0.000 4.193 0.068 H1 #15 C1 #3 2.444 0.831 1.363 -0.532 0.000 3.403 0.031 H1 #15 C3 #5 3.145 -0.020 0.084 -0.105 -5.262 3.403 0.031 H1 #15 C7 #9 3.086 -0.012 0.106 -0.119 0.000 3.403 0.031 H1 #15 C8 #10 3.613 -0.028 0.014 -0.042 3.365 3.403 0.031 H2 #16 C1 #3 3.086 -0.012 0.106 -0.119 0.000 3.403 0.031 H2 #16 C2 #4 3.613 -0.028 0.014 -0.042 3.365 3.403 0.031 H2 #16 C7 #9 2.444 0.832 1.364 -0.532 0.000 3.403 0.031 H2 #16 C9 #11 3.145 -0.020 0.084 -0.105 -5.262 3.403 0.031 H2 #16 H1 #15 2.522 -0.021 0.034 -0.054 26.142 2.614 0.022 H3 #17 O1 #1 2.611 0.285 0.624 -0.339 -7.477 3.325 0.035 H3 #17 C1 #3 3.423 -0.007 0.089 -0.096 0.000 3.793 0.025 H3 #17 C5 #7 3.426 -0.008 0.087 -0.095 -1.612 3.793 0.025 H3 #17 C6 #8 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025 H4 #18 C1 #3 3.894 -0.024 0.018 -0.041 0.000 3.793 0.025 H4 #18 C2 #4 3.415 -0.006 0.091 -0.097 0.890 3.793 0.025 H4 #18 C6 #8 3.416 -0.007 0.091 -0.097 0.000 3.793 0.025 H4 #18 H3 #17 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H5 #19 C1 #3 3.431 -0.009 0.086 -0.095 0.000 3.793 0.025 H5 #19 C2 #4 3.931 -0.023 0.016 -0.039 1.032 3.793 0.025 H5 #19 C3 #5 3.440 -0.010 0.083 -0.093 -1.605 3.793 0.025 H5 #19 C11 #13 4.023 -0.022 0.011 -0.033 -1.834 3.793 0.025 H5 #19 C12 #14 3.236 0.034 0.173 -0.138 0.000 3.793 0.025 H5 #19 H4 #18 2.510 0.040 0.169 -0.129 2.189 2.970 0.022 H6 #20 O2 #2 2.611 0.285 0.624 -0.339 -7.477 3.325 0.035 H6 #20 C7 #9 3.423 -0.007 0.089 -0.096 0.000 3.793 0.025 H6 #20 C11 #13 3.426 -0.008 0.087 -0.095 -1.612 3.793 0.025 H6 #20 C12 #14 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025 H7 #21 C7 #9 3.894 -0.024 0.018 -0.041 0.000 3.793 0.025 H7 #21 C8 #10 3.415 -0.006 0.091 -0.097 0.890 3.793 0.025 H7 #21 C12 #14 3.416 -0.007 0.091 -0.097 0.000 3.793 0.025 H7 #21 H6 #20 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H8 #22 C5 #7 4.023 -0.022 0.011 -0.033 -1.834 3.793 0.025 H8 #22 C6 #8 3.236 0.034 0.173 -0.138 0.000 3.793 0.025 H8 #22 C7 #9 3.431 -0.009 0.086 -0.095 0.000 3.793 0.025 H8 #22 C8 #10 3.931 -0.023 0.016 -0.039 1.032 3.793 0.025 H8 #22 C9 #11 3.440 -0.010 0.083 -0.093 -1.605 3.793 0.025 H8 #22 H7 #21 2.510 0.040 0.169 -0.129 2.189 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2.3,4.5,6-TRIANHYDRO-D-IDITOL 981051407 New Structure Name/Conformational Index: CIHWUL10 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 OR O3 #3 OR C1 #4 CR3R C2 #5 CR3R C3 #6 CR3R C4 #7 CR3R C5 #8 CR3R C6 #9 CR3R H1 #10 HC H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 O3 #3 6 C1 #4 22 C2 #5 22 C3 #6 22 C4 #7 22 C5 #8 22 C6 #9 22 H1 #10 5 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.296 O2 #2 -0.296 O3 #3 -0.296 C1 #4 -0.052 C2 #5 0.048 C3 #6 0.048 C4 #7 0.048 C5 #8 0.048 C6 #9 -0.052 H1 #10 0.100 H2 #11 0.100 H3 #12 0.100 H4 #13 0.100 H5 #14 0.100 H6 #15 0.100 H7 #16 0.100 H8 #17 0.100 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 15.14486 Bond Stretching 0.34172 Angle Bending 1.56288 Out-of-Plane Bending 0.00000 Stretch-Bend -0.35099 Bond Torsion Rotatable Bonds 2.30617 Ring Bonds 6.77043 Total Torsion 9.07659 Nonbonded vdW Repulsion 6.84151 vdW Attraction -6.23257 Net vdW 0.60895 Electrostatic 3.90571 RMS gradient = 3.04E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #4 6 22 0 1.429 1.433 -0.004 0.005 4.556 O1 #1 C2 #5 6 22 0 1.440 1.433 0.007 0.014 4.556 O2 #2 C3 #6 6 22 0 1.435 1.433 0.002 0.002 4.556 O2 #2 C4 #7 6 22 0 1.435 1.433 0.002 0.002 4.556 O3 #3 C5 #8 6 22 0 1.440 1.433 0.007 0.014 4.556 O3 #3 C6 #9 6 22 0 1.429 1.433 -0.004 0.005 4.556 C1 #4 C2 #5 22 22 0 1.509 1.499 0.010 0.029 3.969 C1 #4 H1 #10 22 5 0 1.082 1.082 0.000 0.000 5.191 C1 #4 H2 #11 22 5 0 1.083 1.082 0.001 0.000 5.191 C2 #5 C3 #6 22 22 0 1.514 1.499 0.015 0.063 3.969 C2 #5 H3 #12 22 5 0 1.087 1.082 0.005 0.008 5.191 C3 #6 C4 #7 22 22 0 1.516 1.499 0.017 0.084 3.969 C3 #6 H4 #13 22 5 0 1.086 1.082 0.004 0.007 5.191 C4 #7 C5 #8 22 22 0 1.514 1.499 0.015 0.064 3.969 C4 #7 H5 #14 22 5 0 1.086 1.082 0.004 0.007 5.191 C5 #8 C6 #9 22 22 0 1.509 1.499 0.010 0.029 3.969 C5 #8 H6 #15 22 5 0 1.087 1.082 0.005 0.009 5.191 C6 #9 H7 #16 22 5 0 1.082 1.082 0.000 0.000 5.191 C6 #9 H8 #17 22 5 0 1.083 1.082 0.001 0.000 5.191 TOTAL BOND STRAIN ENERGY = 0.3417 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C2 22 6 22 3 63.478 58.680 4.798 0.118 0.242 C3 O2 #2 C4 22 6 22 3 63.781 58.680 5.101 0.133 0.242 C5 O3 #3 C6 22 6 22 3 63.479 58.680 4.799 0.118 0.242 O1 C1 #4 C2 6 22 22 3 58.593 60.711 -2.118 0.020 0.205 O1 C1 #4 H1 6 22 5 0 117.551 117.836 -0.285 0.001 0.683 O1 C1 #4 H2 6 22 5 0 117.604 117.836 -0.232 0.001 0.683 C2 C1 #4 H1 22 22 5 0 118.956 117.875 1.081 0.015 0.583 C2 C1 #4 H2 22 22 5 0 118.174 117.875 0.299 0.001 0.583 H1 C1 #4 H2 5 22 5 0 114.663 114.938 -0.275 0.000 0.242 O1 C2 #5 C1 6 22 22 3 57.929 60.711 -2.782 0.035 0.205 O1 C2 #5 C3 6 22 22 0 114.338 115.942 -1.604 0.064 1.124 O1 C2 #5 H3 6 22 5 0 115.858 117.836 -1.978 0.059 0.683 C1 C2 #5 C3 22 22 22 0 124.173 124.070 0.103 0.000 0.787 C1 C2 #5 H3 22 22 5 0 116.430 117.875 -1.445 0.027 0.583 C3 C2 #5 H3 22 22 5 0 115.058 117.875 -2.817 0.103 0.583 O2 C3 #6 C2 6 22 22 0 114.667 115.942 -1.275 0.040 1.124 O2 C3 #6 C4 6 22 22 3 58.108 60.711 -2.603 0.031 0.205 O2 C3 #6 H4 6 22 5 0 115.891 117.836 -1.945 0.057 0.683 C2 C3 #6 C4 22 22 22 0 123.813 124.070 -0.257 0.001 0.787 C2 C3 #6 H4 22 22 5 0 114.778 117.875 -3.097 0.125 0.583 C4 C3 #6 H4 22 22 5 0 116.864 117.875 -1.011 0.013 0.583 O2 C4 #7 C3 6 22 22 3 58.110 60.711 -2.601 0.031 0.205 O2 C4 #7 C5 6 22 22 0 114.663 115.942 -1.279 0.041 1.124 O2 C4 #7 H5 6 22 5 0 115.898 117.836 -1.938 0.057 0.683 C3 C4 #7 C5 22 22 22 0 123.816 124.070 -0.254 0.001 0.787 C3 C4 #7 H5 22 22 5 0 116.870 117.875 -1.005 0.013 0.583 C5 C4 #7 H5 22 22 5 0 114.768 117.875 -3.107 0.126 0.583 O3 C5 #8 C4 6 22 22 0 114.337 115.942 -1.605 0.064 1.124 O3 C5 #8 C6 6 22 22 3 57.926 60.711 -2.785 0.036 0.205 O3 C5 #8 H6 6 22 5 0 115.863 117.836 -1.973 0.059 0.683 C4 C5 #8 C6 22 22 22 0 124.168 124.070 0.098 0.000 0.787 C4 C5 #8 H6 22 22 5 0 115.055 117.875 -2.820 0.104 0.583 C6 C5 #8 H6 22 22 5 0 116.437 117.875 -1.438 0.027 0.583 O3 C6 #9 C5 6 22 22 3 58.595 60.711 -2.116 0.020 0.205 O3 C6 #9 H7 6 22 5 0 117.554 117.836 -0.282 0.001 0.683 O3 C6 #9 H8 6 22 5 0 117.607 117.836 -0.229 0.001 0.683 C5 C6 #9 H7 22 22 5 0 118.959 117.875 1.084 0.015 0.583 C5 C6 #9 H8 22 22 5 0 118.172 117.875 0.297 0.001 0.583 H7 C6 #9 H8 5 22 5 0 114.658 114.938 -0.280 0.000 0.242 TOTAL ANGLE STRAIN ENERGY = 1.5629 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C2 22 6 22 5 63.478 4.798 -0.004 -0.014 0.300 C2 O1 #1 C1 22 6 22 5 63.478 4.798 0.007 0.024 0.300 C3 O2 #2 C4 22 6 22 5 63.781 5.101 0.002 0.009 0.300 C4 O2 #2 C3 22 6 22 5 63.781 5.101 0.002 0.009 0.300 C5 O3 #3 C6 22 6 22 5 63.479 4.799 0.007 0.024 0.300 C6 O3 #3 C5 22 6 22 5 63.479 4.799 -0.004 -0.014 0.300 O1 C1 #4 C2 6 22 22 5 58.593 -2.118 -0.004 0.006 0.300 C2 C1 #4 O1 22 22 6 5 58.593 -2.118 0.010 -0.016 0.300 O1 C1 #4 H1 6 22 5 0 117.551 -0.285 -0.004 0.001 0.300 H1 C1 #4 O1 5 22 6 0 117.551 -0.285 0.000 0.000 0.100 O1 C1 #4 H2 6 22 5 0 117.604 -0.232 -0.004 0.001 0.300 H2 C1 #4 O1 5 22 6 0 117.604 -0.232 0.001 0.000 0.100 C2 C1 #4 H1 22 22 5 0 118.956 1.081 0.010 0.003 0.108 H1 C1 #4 C2 5 22 22 0 118.956 1.081 0.000 0.000 0.181 C2 C1 #4 H2 22 22 5 0 118.174 0.299 0.010 0.001 0.108 H2 C1 #4 C2 5 22 22 0 118.174 0.299 0.001 0.000 0.181 H1 C1 #4 H2 5 22 5 0 114.663 -0.275 0.000 0.000 0.254 H2 C1 #4 H1 5 22 5 0 114.663 -0.275 0.001 0.000 0.254 O1 C2 #5 C1 6 22 22 5 57.929 -2.782 0.007 -0.014 0.300 C1 C2 #5 O1 22 22 6 5 57.929 -2.782 0.010 -0.021 0.300 O1 C2 #5 C3 6 22 22 0 114.338 -1.604 0.007 -0.008 0.300 C3 C2 #5 O1 22 22 6 0 114.338 -1.604 0.015 -0.018 0.300 O1 C2 #5 H3 6 22 5 0 115.858 -1.978 0.007 -0.010 0.300 H3 C2 #5 O1 5 22 6 0 115.858 -1.978 0.005 -0.002 0.100 C1 C2 #5 C3 22 22 22 0 124.173 0.103 0.010 0.001 0.300 C3 C2 #5 C1 22 22 22 0 124.173 0.103 0.015 0.001 0.300 C1 C2 #5 H3 22 22 5 0 116.430 -1.445 0.010 -0.004 0.108 H3 C2 #5 C1 5 22 22 0 116.430 -1.445 0.005 -0.003 0.181 C3 C2 #5 H3 22 22 5 0 115.058 -2.817 0.015 -0.012 0.108 H3 C2 #5 C3 5 22 22 0 115.058 -2.817 0.005 -0.006 0.181 O2 C3 #6 C2 6 22 22 0 114.667 -1.275 0.002 -0.002 0.300 C2 C3 #6 O2 22 22 6 0 114.667 -1.275 0.015 -0.015 0.300 O2 C3 #6 C4 6 22 22 5 58.108 -2.603 0.002 -0.004 0.300 C4 C3 #6 O2 22 22 6 5 58.108 -2.603 0.017 -0.034 0.300 O2 C3 #6 H4 6 22 5 0 115.891 -1.945 0.002 -0.003 0.300 H4 C3 #6 O2 5 22 6 0 115.891 -1.945 0.004 -0.002 0.100 C2 C3 #6 C4 22 22 22 0 123.813 -0.257 0.015 -0.003 0.300 C4 C3 #6 C2 22 22 22 0 123.813 -0.257 0.017 -0.003 0.300 C2 C3 #6 H4 22 22 5 0 114.778 -3.097 0.015 -0.013 0.108 H4 C3 #6 C2 5 22 22 0 114.778 -3.097 0.004 -0.006 0.181 C4 C3 #6 H4 22 22 5 0 116.864 -1.011 0.017 -0.005 0.108 H4 C3 #6 C4 5 22 22 0 116.864 -1.011 0.004 -0.002 0.181 O2 C4 #7 C3 6 22 22 5 58.110 -2.601 0.002 -0.004 0.300 C3 C4 #7 O2 22 22 6 5 58.110 -2.601 0.017 -0.034 0.300 O2 C4 #7 C5 6 22 22 0 114.663 -1.279 0.002 -0.002 0.300 C5 C4 #7 O2 22 22 6 0 114.663 -1.279 0.015 -0.015 0.300 O2 C4 #7 H5 6 22 5 0 115.898 -1.938 0.002 -0.003 0.300 H5 C4 #7 O2 5 22 6 0 115.898 -1.938 0.004 -0.002 0.100 C3 C4 #7 C5 22 22 22 0 123.816 -0.254 0.017 -0.003 0.300 C5 C4 #7 C3 22 22 22 0 123.816 -0.254 0.015 -0.003 0.300 C3 C4 #7 H5 22 22 5 0 116.870 -1.005 0.017 -0.005 0.108 H5 C4 #7 C3 5 22 22 0 116.870 -1.005 0.004 -0.002 0.181 C5 C4 #7 H5 22 22 5 0 114.768 -3.107 0.015 -0.013 0.108 H5 C4 #7 C5 5 22 22 0 114.768 -3.107 0.004 -0.006 0.181 O3 C5 #8 C4 6 22 22 0 114.337 -1.605 0.007 -0.008 0.300 C4 C5 #8 O3 22 22 6 0 114.337 -1.605 0.015 -0.018 0.300 O3 C5 #8 C6 6 22 22 5 57.926 -2.785 0.007 -0.014 0.300 C6 C5 #8 O3 22 22 6 5 57.926 -2.785 0.010 -0.021 0.300 O3 C5 #8 H6 6 22 5 0 115.863 -1.973 0.007 -0.010 0.300 H6 C5 #8 O3 5 22 6 0 115.863 -1.973 0.005 -0.002 0.100 C4 C5 #8 C6 22 22 22 0 124.168 0.098 0.015 0.001 0.300 C6 C5 #8 C4 22 22 22 0 124.168 0.098 0.010 0.001 0.300 C4 C5 #8 H6 22 22 5 0 115.055 -2.820 0.015 -0.012 0.108 H6 C5 #8 C4 5 22 22 0 115.055 -2.820 0.005 -0.006 0.181 C6 C5 #8 H6 22 22 5 0 116.437 -1.438 0.010 -0.004 0.108 H6 C5 #8 C6 5 22 22 0 116.437 -1.438 0.005 -0.003 0.181 O3 C6 #9 C5 6 22 22 5 58.595 -2.116 -0.004 0.006 0.300 C5 C6 #9 O3 22 22 6 5 58.595 -2.116 0.010 -0.016 0.300 O3 C6 #9 H7 6 22 5 0 117.554 -0.282 -0.004 0.001 0.300 H7 C6 #9 O3 5 22 6 0 117.554 -0.282 0.000 0.000 0.100 O3 C6 #9 H8 6 22 5 0 117.607 -0.229 -0.004 0.001 0.300 H8 C6 #9 O3 5 22 6 0 117.607 -0.229 0.001 0.000 0.100 C5 C6 #9 H7 22 22 5 0 118.959 1.084 0.010 0.003 0.108 H7 C6 #9 C5 5 22 22 0 118.959 1.084 0.000 0.000 0.181 C5 C6 #9 H8 22 22 5 0 118.172 0.297 0.010 0.001 0.108 H8 C6 #9 C5 5 22 22 0 118.172 0.297 0.001 0.000 0.181 H7 C6 #9 H8 5 22 5 0 114.658 -0.280 0.000 0.000 0.254 H8 C6 #9 H7 5 22 5 0 114.658 -0.280 0.001 0.000 0.254 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3510 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #4 C2 #5 C3 6 22 22 22 0 99.348 0.173 0.000 0.000 0.236 O1 C1 #4 C2 #5 H3 6 22 22 5 0 -105.266 0.203 0.000 0.000 0.236 O1 C2 #5 C1 #4 H1 6 22 22 5 0 -106.352 0.207 0.000 0.000 0.236 O1 C2 #5 C1 #4 H2 6 22 22 5 0 106.788 0.209 0.000 0.000 0.236 O1 C2 #5 C3 #6 O2 6 22 22 6 0 178.611 0.000 0.000 0.000 0.236 O1 C2 #5 C3 #6 C4 6 22 22 22 0 111.699 0.225 0.000 0.000 0.236 O1 C2 #5 C3 #6 H4 6 22 22 5 0 -43.554 0.041 0.000 0.000 0.236 O2 C3 #6 C2 #5 C1 6 22 22 22 0 112.020 0.226 0.000 0.000 0.236 O2 C3 #6 C2 #5 H3 6 22 22 5 0 -43.667 0.041 0.000 0.000 0.236 O2 C3 #6 C4 #7 C5 6 22 22 22 0 100.065 0.177 0.000 0.000 0.236 O2 C3 #6 C4 #7 H5 6 22 22 5 0 -105.155 0.202 0.000 0.000 0.236 O2 C4 #7 C3 #6 C2 6 22 22 22 0 100.070 0.177 0.000 0.000 0.236 O2 C4 #7 C3 #6 H4 6 22 22 5 0 -105.148 0.202 0.000 0.000 0.236 O2 C4 #7 C5 #8 O3 6 22 22 6 0 178.610 0.000 0.000 0.000 0.236 O2 C4 #7 C5 #8 C6 6 22 22 22 0 112.023 0.226 0.000 0.000 0.236 O2 C4 #7 C5 #8 H6 6 22 22 5 0 -43.665 0.041 0.000 0.000 0.236 O3 C5 #8 C4 #7 C3 6 22 22 22 0 111.695 0.225 0.000 0.000 0.236 O3 C5 #8 C4 #7 H5 6 22 22 5 0 -43.559 0.041 0.000 0.000 0.236 O3 C5 #8 C6 #9 H7 6 22 22 5 0 -106.355 0.207 0.000 0.000 0.236 O3 C5 #8 C6 #9 H8 6 22 22 5 0 106.793 0.209 0.000 0.000 0.236 O3 C6 #9 C5 #8 C4 6 22 22 22 0 99.347 0.173 0.000 0.000 0.236 O3 C6 #9 C5 #8 H6 6 22 22 5 0 -105.268 0.203 0.000 0.000 0.236 C1 O1 #1 C2 #5 C3 22 6 22 22 0 -116.365 0.215 0.000 0.000 0.217 C1 O1 #1 C2 #5 H3 22 6 22 5 0 106.261 0.190 0.000 0.000 0.217 C1 C2 #5 C3 #6 C4 22 22 22 22 0 45.107 0.034 0.000 0.000 0.236 C1 C2 #5 C3 #6 H4 22 22 22 5 0 -110.145 0.221 0.000 0.000 0.236 C2 O1 #1 C1 #4 H1 22 6 22 5 0 108.739 0.199 0.000 0.000 0.217 C2 O1 #1 C1 #4 H2 22 6 22 5 0 -107.759 0.195 0.000 0.000 0.217 C2 C3 #6 O2 #2 C4 22 22 6 22 0 -115.815 0.214 0.000 0.000 0.217 C2 C3 #6 C4 #7 C5 22 22 22 22 0 -159.866 0.060 0.000 0.000 0.236 C2 C3 #6 C4 #7 H5 22 22 22 5 0 -5.085 0.232 0.000 0.000 0.236 C3 O2 #2 C4 #7 C5 22 6 22 22 0 -115.820 0.214 0.000 0.000 0.217 C3 O2 #2 C4 #7 H5 22 6 22 5 0 106.837 0.192 0.000 0.000 0.217 C3 C2 #5 C1 #4 H1 22 22 22 5 0 -7.003 0.228 0.000 0.000 0.236 C3 C2 #5 C1 #4 H2 22 22 22 5 0 -153.864 0.094 0.000 0.000 0.236 C3 C4 #7 C5 #8 C6 22 22 22 22 0 45.109 0.034 0.000 0.000 0.236 C3 C4 #7 C5 #8 H6 22 22 22 5 0 -110.579 0.222 0.000 0.000 0.236 C4 O2 #2 C3 #6 H4 22 6 22 5 0 106.832 0.192 0.000 0.000 0.217 C4 C3 #6 C2 #5 H3 22 22 22 5 0 -110.579 0.222 0.000 0.000 0.236 C4 C5 #8 O3 #3 C6 22 22 6 22 0 -116.359 0.215 0.000 0.000 0.217 C4 C5 #8 C6 #9 H7 22 22 22 5 0 -7.007 0.228 0.000 0.000 0.236 C4 C5 #8 C6 #9 H8 22 22 22 5 0 -153.859 0.094 0.000 0.000 0.236 C5 O3 #3 C6 #9 H7 22 6 22 5 0 108.742 0.199 0.000 0.000 0.217 C5 O3 #3 C6 #9 H8 22 6 22 5 0 -107.756 0.195 0.000 0.000 0.217 C5 C4 #7 C3 #6 H4 22 22 22 5 0 -5.083 0.232 0.000 0.000 0.236 C6 O3 #3 C5 #8 H6 22 6 22 5 0 106.267 0.190 0.000 0.000 0.217 C6 C5 #8 C4 #7 H5 22 22 22 5 0 -110.145 0.221 0.000 0.000 0.236 H1 C1 #4 C2 #5 H3 5 22 22 5 0 148.382 0.128 0.000 0.000 0.236 H2 C1 #4 C2 #5 H3 5 22 22 5 0 1.522 0.236 0.000 0.000 0.236 H3 C2 #5 C3 #6 H4 5 22 22 5 0 94.168 0.144 0.000 0.000 0.236 H4 C3 #6 C4 #7 H5 5 22 22 5 0 149.697 0.120 0.000 0.000 0.236 H5 C4 #7 C5 #8 H6 5 22 22 5 0 94.167 0.144 0.000 0.000 0.236 H6 C5 #8 C6 #9 H7 5 22 22 5 0 148.377 0.128 0.000 0.000 0.236 H6 C5 #8 C6 #9 H8 5 22 22 5 0 1.526 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 9.0766 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 6.821 0.609 6.842 -6.233 3.906 2.306 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.764 -0.069 0.037 -0.106 5.722 3.558 0.076 O3 #3 O2 #2 3.764 -0.069 0.037 -0.106 5.722 3.558 0.076 C1 #4 O2 #2 3.640 -0.062 0.116 -0.178 1.039 3.799 0.067 C3 #6 O3 #3 3.639 -0.062 0.116 -0.178 -0.959 3.799 0.067 C4 #7 O1 #1 3.639 -0.062 0.116 -0.178 -0.959 3.799 0.067 C4 #7 C1 #4 3.347 0.146 0.567 -0.421 -0.183 3.984 0.068 C5 #8 C2 #5 4.048 -0.067 0.055 -0.122 0.140 3.984 0.068 C6 #9 O2 #2 3.640 -0.062 0.116 -0.178 1.039 3.799 0.067 C6 #9 C3 #6 3.347 0.146 0.567 -0.421 -0.183 3.984 0.068 H1 #10 C3 #6 2.903 0.167 0.402 -0.235 0.405 3.633 0.027 H1 #10 C4 #7 3.124 0.029 0.176 -0.147 0.502 3.633 0.027 H2 #11 C3 #6 3.587 -0.027 0.032 -0.060 0.329 3.633 0.027 H3 #12 O2 #2 2.727 0.132 0.388 -0.256 -2.655 3.325 0.035 H3 #12 C4 #7 3.372 -0.019 0.070 -0.089 0.349 3.633 0.027 H3 #12 H1 #10 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022 H3 #12 H2 #11 2.504 0.042 0.173 -0.131 0.975 2.970 0.022 H4 #13 O1 #1 2.718 0.141 0.403 -0.262 -2.664 3.325 0.035 H4 #13 C1 #4 3.364 -0.018 0.072 -0.091 -0.379 3.633 0.027 H4 #13 C5 #8 2.866 0.206 0.461 -0.255 0.410 3.633 0.027 H4 #13 C6 #9 3.091 0.042 0.199 -0.157 -0.550 3.633 0.027 H4 #13 H3 #12 2.826 -0.019 0.040 -0.060 0.866 2.970 0.022 H5 #14 O3 #3 2.718 0.141 0.403 -0.262 -2.664 3.325 0.035 H5 #14 C1 #4 3.091 0.042 0.199 -0.157 -0.550 3.633 0.027 H5 #14 C2 #5 2.866 0.206 0.461 -0.255 0.410 3.633 0.027 H5 #14 C6 #9 3.364 -0.018 0.072 -0.091 -0.379 3.633 0.027 H5 #14 H1 #10 2.662 -0.004 0.084 -0.088 1.225 2.970 0.022 H5 #14 H4 #13 3.121 -0.020 0.011 -0.031 0.785 2.970 0.022 H6 #15 O2 #2 2.727 0.132 0.388 -0.256 -2.655 3.325 0.035 H6 #15 C3 #6 3.372 -0.019 0.070 -0.089 0.349 3.633 0.027 H6 #15 H5 #14 2.826 -0.019 0.040 -0.060 0.866 2.970 0.022 H7 #16 C3 #6 3.124 0.029 0.176 -0.147 0.502 3.633 0.027 H7 #16 C4 #7 2.903 0.167 0.402 -0.235 0.405 3.633 0.027 H7 #16 H4 #13 2.662 -0.004 0.084 -0.088 1.225 2.970 0.022 H7 #16 H6 #15 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022 H8 #17 C4 #7 3.587 -0.027 0.032 -0.060 0.329 3.633 0.027 H8 #17 H6 #15 2.504 0.042 0.173 -0.131 0.975 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,8-DIMETHYL-2-AZONIABICYCLO(2.2.2)OCT-2-EN-5-ONE PICRATE ( 981051407 New Structure Name/Conformational Index: CIJXOI10 RING 1 HAS 2 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C7 #1 CR C8 #2 CR C9 #3 CR C10 #4 CR C11 #5 C=N C12 #6 C=OR C13 #7 CR C14 #8 CR C15 #9 CR N7 #10 N+=C O12 #11 O=CR H1 #12 HNC+ H7 #13 HC H81 #14 HC H82 #15 HC H9 #16 HC H10 #17 HC H131 #18 HC H132 #19 HC H141 #20 HC H142 #21 HC H143 #22 HC H151 #23 HC H152 #24 HC H153 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C7 #1 1 C8 #2 1 C9 #3 1 C10 #4 1 C11 #5 3 C12 #6 3 C13 #7 1 C14 #8 1 C15 #9 1 N7 #10 54 O12 #11 7 H1 #12 36 H7 #13 5 H81 #14 5 H82 #15 5 H9 #16 5 H10 #17 5 H131 #18 5 H132 #19 5 H141 #20 5 H142 #21 5 H143 #22 5 H151 #23 5 H152 #24 5 H153 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C7 #1 0.000 C8 #2 0.000 C9 #3 0.000 C10 #4 0.000 C11 #5 0.000 C12 #6 0.000 C13 #7 0.000 C14 #8 0.000 C15 #9 0.000 N7 #10 1.000 O12 #11 0.000 H1 #12 0.000 H7 #13 0.000 H81 #14 0.000 H82 #15 0.000 H9 #16 0.000 H10 #17 0.000 H131 #18 0.000 H132 #19 0.000 H141 #20 0.000 H142 #21 0.000 H143 #22 0.000 H151 #23 0.000 H152 #24 0.000 H153 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C7 #1 0.346 C8 #2 0.000 C9 #3 0.000 C10 #4 0.122 C11 #5 0.278 C12 #6 0.448 C13 #7 0.061 C14 #8 0.000 C15 #9 0.061 N7 #10 -0.146 O12 #11 -0.570 H1 #12 0.400 H7 #13 0.000 H81 #14 0.000 H82 #15 0.000 H9 #16 0.000 H10 #17 0.000 H131 #18 0.000 H132 #19 0.000 H141 #20 0.000 H142 #21 0.000 H143 #22 0.000 H151 #23 0.000 H152 #24 0.000 H153 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 27.48127 Bond Stretching 3.23028 Angle Bending 7.13379 Out-of-Plane Bending 0.03339 Stretch-Bend -0.38250 Bond Torsion Rotatable Bonds -0.10089 Ring Bonds 3.76889 Total Torsion 3.66800 Nonbonded vdW Repulsion 48.80924 vdW Attraction -25.83138 Net vdW 22.97786 Electrostatic -9.17955 RMS gradient = 2.94E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C7 #1 C8 #2 1 1 0 1.545 1.508 0.037 0.388 4.258 C7 #1 C13 #7 1 1 0 1.539 1.508 0.031 0.270 4.258 C7 #1 N7 #10 1 54 0 1.503 1.461 0.042 0.507 4.267 C7 #1 H7 #13 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #2 C9 #3 1 1 0 1.558 1.508 0.050 0.694 4.258 C8 #2 H81 #14 1 5 0 1.098 1.093 0.005 0.008 4.766 C8 #2 H82 #15 1 5 0 1.097 1.093 0.004 0.004 4.766 C9 #3 C10 #4 1 1 0 1.549 1.508 0.041 0.483 4.258 C9 #3 C14 #8 1 1 0 1.527 1.508 0.019 0.102 4.258 C9 #3 H9 #16 1 5 0 1.099 1.093 0.006 0.013 4.766 C10 #4 C11 #5 1 3 0 1.512 1.492 0.020 0.114 4.190 C10 #4 C12 #6 1 3 0 1.526 1.492 0.034 0.324 4.190 C10 #4 H10 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #5 C15 #9 3 1 0 1.483 1.492 -0.009 0.026 4.190 C11 #5 N7 #10 3 54 0 1.287 1.280 0.007 0.038 10.333 C12 #6 C13 #7 3 1 0 1.522 1.492 0.030 0.248 4.190 C12 #6 O12 #11 3 7 0 1.222 1.222 0.000 0.000 12.950 C13 #7 H131 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #7 H132 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C14 #8 H141 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C14 #8 H142 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C14 #8 H143 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C15 #9 H151 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C15 #9 H152 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C15 #9 H153 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 N7 #10 H1 #12 54 36 0 1.026 1.022 0.004 0.006 6.529 TOTAL BOND STRAIN ENERGY = 3.2303 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C8 C7 #1 C13 1 1 1 0 109.730 109.608 0.122 0.000 0.851 C8 C7 #1 N7 1 1 54 0 105.898 106.424 -0.526 0.007 1.173 C8 C7 #1 H7 1 1 5 0 112.668 110.549 2.119 0.062 0.636 C13 C7 #1 N7 1 1 54 0 106.960 106.424 0.536 0.007 1.173 C13 C7 #1 H7 1 1 5 0 112.755 110.549 2.206 0.067 0.636 N7 C7 #1 H7 54 1 5 0 108.428 106.973 1.455 0.040 0.874 C7 C8 #2 C9 1 1 1 0 109.888 109.608 0.280 0.001 0.851 C7 C8 #2 H81 1 1 5 0 109.942 110.549 -0.607 0.005 0.636 C7 C8 #2 H82 1 1 5 0 109.967 110.549 -0.582 0.005 0.636 C9 C8 #2 H81 1 1 5 0 108.889 110.549 -1.660 0.039 0.636 C9 C8 #2 H82 1 1 5 0 111.421 110.549 0.872 0.011 0.636 H81 C8 #2 H82 5 1 5 0 106.673 108.836 -2.163 0.054 0.516 C8 C9 #3 C10 1 1 1 0 108.662 109.608 -0.946 0.017 0.851 C8 C9 #3 C14 1 1 1 0 111.968 109.608 2.360 0.102 0.851 C8 C9 #3 H9 1 1 5 0 107.708 110.549 -2.841 0.115 0.636 C10 C9 #3 C14 1 1 1 0 112.805 109.608 3.197 0.186 0.851 C10 C9 #3 H9 1 1 5 0 108.293 110.549 -2.256 0.072 0.636 C14 C9 #3 H9 1 1 5 0 107.212 110.549 -3.337 0.159 0.636 C9 C10 #4 C11 1 1 3 0 106.314 107.517 -1.203 0.025 0.777 C9 C10 #4 C12 1 1 3 0 107.537 107.517 0.020 0.000 0.777 C9 C10 #4 H10 1 1 5 0 113.036 110.549 2.487 0.085 0.636 C11 C10 #4 C12 3 1 3 0 106.930 111.746 -4.816 0.512 0.974 C11 C10 #4 H10 3 1 5 0 111.396 108.385 3.011 0.126 0.650 C12 C10 #4 H10 3 1 5 0 111.287 108.385 2.902 0.118 0.650 C10 C11 #5 C15 1 3 1 0 125.116 118.016 7.100 1.209 1.151 C10 C11 #5 N7 1 3 54 0 113.495 111.322 2.173 0.116 1.135 C15 C11 #5 N7 1 3 54 0 121.389 111.322 10.067 2.344 1.135 C10 C12 #6 C13 1 3 1 0 113.776 118.016 -4.240 0.467 1.151 C10 C12 #6 O12 1 3 7 0 123.091 124.410 -1.319 0.036 0.938 C13 C12 #6 O12 1 3 7 0 123.099 124.410 -1.311 0.036 0.938 C7 C13 #7 C12 1 1 3 0 106.652 107.517 -0.865 0.013 0.777 C7 C13 #7 H131 1 1 5 0 111.109 110.549 0.560 0.004 0.636 C7 C13 #7 H132 1 1 5 0 111.154 110.549 0.605 0.005 0.636 C12 C13 #7 H131 3 1 5 0 109.310 108.385 0.925 0.012 0.650 C12 C13 #7 H132 3 1 5 0 108.559 108.385 0.174 0.000 0.650 H131 C13 #7 H132 5 1 5 0 109.956 108.836 1.120 0.014 0.516 C9 C14 #8 H141 1 1 5 0 110.432 110.549 -0.117 0.000 0.636 C9 C14 #8 H142 1 1 5 0 110.650 110.549 0.101 0.000 0.636 C9 C14 #8 H143 1 1 5 0 111.936 110.549 1.387 0.027 0.636 H141 C14 #8 H142 5 1 5 0 107.870 108.836 -0.966 0.011 0.516 H141 C14 #8 H143 5 1 5 0 107.721 108.836 -1.115 0.014 0.516 H142 C14 #8 H143 5 1 5 0 108.084 108.836 -0.752 0.006 0.516 C11 C15 #9 H151 3 1 5 0 109.096 108.385 0.711 0.007 0.650 C11 C15 #9 H152 3 1 5 0 112.101 108.385 3.716 0.192 0.650 C11 C15 #9 H153 3 1 5 0 109.087 108.385 0.702 0.007 0.650 H151 C15 #9 H152 5 1 5 0 108.933 108.836 0.097 0.000 0.516 H151 C15 #9 H153 5 1 5 0 108.645 108.836 -0.191 0.000 0.516 H152 C15 #9 H153 5 1 5 0 108.918 108.836 0.082 0.000 0.516 C7 N7 #10 C11 1 54 3 0 117.277 124.083 -6.806 0.752 0.707 C7 N7 #10 H1 1 54 36 0 121.513 122.881 -1.368 0.012 0.294 C11 N7 #10 H1 3 54 36 0 121.206 119.698 1.508 0.034 0.685 TOTAL ANGLE STRAIN ENERGY = 7.1338 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C8 C7 #1 C13 1 1 1 0 109.730 0.122 0.037 0.002 0.206 C13 C7 #1 C8 1 1 1 0 109.730 0.122 0.031 0.002 0.206 C8 C7 #1 N7 1 1 54 0 105.898 -0.526 0.037 -0.015 0.300 N7 C7 #1 C8 54 1 1 0 105.898 -0.526 0.042 -0.017 0.300 C8 C7 #1 H7 1 1 5 0 112.668 2.119 0.037 0.045 0.227 H7 C7 #1 C8 5 1 1 0 112.668 2.119 0.000 0.000 0.070 C13 C7 #1 N7 1 1 54 0 106.960 0.536 0.031 0.012 0.300 N7 C7 #1 C13 54 1 1 0 106.960 0.536 0.042 0.017 0.300 C13 C7 #1 H7 1 1 5 0 112.755 2.206 0.031 0.038 0.227 H7 C7 #1 C13 5 1 1 0 112.755 2.206 0.000 0.000 0.070 N7 C7 #1 H7 54 1 5 0 108.428 1.455 0.042 0.053 0.343 H7 C7 #1 N7 5 1 54 0 108.428 1.455 0.000 0.000 0.016 C7 C8 #2 C9 1 1 1 0 109.888 0.280 0.037 0.005 0.206 C9 C8 #2 C7 1 1 1 0 109.888 0.280 0.050 0.007 0.206 C7 C8 #2 H81 1 1 5 0 109.942 -0.607 0.037 -0.013 0.227 H81 C8 #2 C7 5 1 1 0 109.942 -0.607 0.005 -0.001 0.070 C7 C8 #2 H82 1 1 5 0 109.967 -0.582 0.037 -0.012 0.227 H82 C8 #2 C7 5 1 1 0 109.967 -0.582 0.004 0.000 0.070 C9 C8 #2 H81 1 1 5 0 108.889 -1.660 0.050 -0.047 0.227 H81 C8 #2 C9 5 1 1 0 108.889 -1.660 0.005 -0.001 0.070 C9 C8 #2 H82 1 1 5 0 111.421 0.872 0.050 0.025 0.227 H82 C8 #2 C9 5 1 1 0 111.421 0.872 0.004 0.001 0.070 H81 C8 #2 H82 5 1 5 0 106.673 -2.163 0.005 -0.003 0.115 H82 C8 #2 H81 5 1 5 0 106.673 -2.163 0.004 -0.002 0.115 C8 C9 #3 C10 1 1 1 0 108.662 -0.946 0.050 -0.024 0.206 C10 C9 #3 C8 1 1 1 0 108.662 -0.946 0.041 -0.020 0.206 C8 C9 #3 C14 1 1 1 0 111.968 2.360 0.050 0.061 0.206 C14 C9 #3 C8 1 1 1 0 111.968 2.360 0.019 0.023 0.206 C8 C9 #3 H9 1 1 5 0 107.708 -2.841 0.050 -0.081 0.227 H9 C9 #3 C8 5 1 1 0 107.708 -2.841 0.006 -0.003 0.070 C10 C9 #3 C14 1 1 1 0 112.805 3.197 0.041 0.068 0.206 C14 C9 #3 C10 1 1 1 0 112.805 3.197 0.019 0.031 0.206 C10 C9 #3 H9 1 1 5 0 108.293 -2.256 0.041 -0.053 0.227 H9 C9 #3 C10 5 1 1 0 108.293 -2.256 0.006 -0.002 0.070 C14 C9 #3 H9 1 1 5 0 107.212 -3.337 0.019 -0.035 0.227 H9 C9 #3 C14 5 1 1 0 107.212 -3.337 0.006 -0.004 0.070 C9 C10 #4 C11 1 1 3 0 106.314 -1.203 0.041 -0.026 0.211 C11 C10 #4 C9 3 1 1 0 106.314 -1.203 0.020 -0.006 0.092 C9 C10 #4 C12 1 1 3 0 107.537 0.020 0.041 0.000 0.211 C12 C10 #4 C9 3 1 1 0 107.537 0.020 0.034 0.000 0.092 C9 C10 #4 H10 1 1 5 0 113.036 2.487 0.041 0.059 0.227 H10 C10 #4 C9 5 1 1 0 113.036 2.487 0.000 0.000 0.070 C11 C10 #4 C12 3 1 3 0 106.930 -4.816 0.020 -0.072 0.300 C12 C10 #4 C11 3 1 3 0 106.930 -4.816 0.034 -0.123 0.300 C11 C10 #4 H10 3 1 5 0 111.396 3.011 0.020 0.024 0.157 H10 C10 #4 C11 5 1 3 0 111.396 3.011 0.000 0.000 0.115 C12 C10 #4 H10 3 1 5 0 111.287 2.902 0.034 0.039 0.157 H10 C10 #4 C12 5 1 3 0 111.287 2.902 0.000 0.000 0.115 C10 C11 #5 C15 1 3 1 0 125.116 7.100 0.020 0.127 0.358 C15 C11 #5 C10 1 3 1 0 125.116 7.100 -0.009 -0.058 0.358 C10 C11 #5 N7 1 3 54 0 113.495 2.173 0.020 0.033 0.300 N7 C11 #5 C10 54 3 1 0 113.495 2.173 0.007 0.012 0.300 C15 C11 #5 N7 1 3 54 0 121.389 10.067 -0.009 -0.069 0.300 N7 C11 #5 C15 54 3 1 0 121.389 10.067 0.007 0.055 0.300 C10 C12 #6 C13 1 3 1 0 113.776 -4.240 0.034 -0.129 0.358 C13 C12 #6 C10 1 3 1 0 113.776 -4.240 0.030 -0.113 0.358 C10 C12 #6 O12 1 3 7 0 123.091 -1.319 0.034 -0.017 0.154 O12 C12 #6 C10 7 3 1 0 123.091 -1.319 0.000 0.000 0.856 C13 C12 #6 O12 1 3 7 0 123.099 -1.311 0.030 -0.015 0.154 O12 C12 #6 C13 7 3 1 0 123.099 -1.311 0.000 0.000 0.856 C7 C13 #7 C12 1 1 3 0 106.652 -0.865 0.031 -0.014 0.211 C12 C13 #7 C7 3 1 1 0 106.652 -0.865 0.030 -0.006 0.092 C7 C13 #7 H131 1 1 5 0 111.109 0.560 0.031 0.010 0.227 H131 C13 #7 C7 5 1 1 0 111.109 0.560 0.001 0.000 0.070 C7 C13 #7 H132 1 1 5 0 111.154 0.605 0.031 0.011 0.227 H132 C13 #7 C7 5 1 1 0 111.154 0.605 0.002 0.000 0.070 C12 C13 #7 H131 3 1 5 0 109.310 0.925 0.030 0.011 0.157 H131 C13 #7 C12 5 1 3 0 109.310 0.925 0.001 0.000 0.115 C12 C13 #7 H132 3 1 5 0 108.559 0.174 0.030 0.002 0.157 H132 C13 #7 C12 5 1 3 0 108.559 0.174 0.002 0.000 0.115 H131 C13 #7 H132 5 1 5 0 109.956 1.120 0.001 0.000 0.115 H132 C13 #7 H131 5 1 5 0 109.956 1.120 0.002 0.001 0.115 C9 C14 #8 H141 1 1 5 0 110.432 -0.117 0.019 -0.001 0.227 H141 C14 #8 C9 5 1 1 0 110.432 -0.117 0.002 0.000 0.070 C9 C14 #8 H142 1 1 5 0 110.650 0.101 0.019 0.001 0.227 H142 C14 #8 C9 5 1 1 0 110.650 0.101 0.002 0.000 0.070 C9 C14 #8 H143 1 1 5 0 111.936 1.387 0.019 0.015 0.227 H143 C14 #8 C9 5 1 1 0 111.936 1.387 0.002 0.000 0.070 H141 C14 #8 H142 5 1 5 0 107.870 -0.966 0.002 -0.001 0.115 H142 C14 #8 H141 5 1 5 0 107.870 -0.966 0.002 -0.001 0.115 H141 C14 #8 H143 5 1 5 0 107.721 -1.115 0.002 -0.001 0.115 H143 C14 #8 H141 5 1 5 0 107.721 -1.115 0.002 -0.001 0.115 H142 C14 #8 H143 5 1 5 0 108.084 -0.752 0.002 0.000 0.115 H143 C14 #8 H142 5 1 5 0 108.084 -0.752 0.002 0.000 0.115 C11 C15 #9 H151 3 1 5 0 109.096 0.711 -0.009 -0.003 0.157 H151 C15 #9 C11 5 1 3 0 109.096 0.711 0.001 0.000 0.115 C11 C15 #9 H152 3 1 5 0 112.101 3.716 -0.009 -0.013 0.157 H152 C15 #9 C11 5 1 3 0 112.101 3.716 0.001 0.001 0.115 C11 C15 #9 H153 3 1 5 0 109.087 0.702 -0.009 -0.003 0.157 H153 C15 #9 C11 5 1 3 0 109.087 0.702 0.001 0.000 0.115 H151 C15 #9 H152 5 1 5 0 108.933 0.097 0.001 0.000 0.115 H152 C15 #9 H151 5 1 5 0 108.933 0.097 0.001 0.000 0.115 H151 C15 #9 H153 5 1 5 0 108.645 -0.191 0.001 0.000 0.115 H153 C15 #9 H151 5 1 5 0 108.645 -0.191 0.001 0.000 0.115 H152 C15 #9 H153 5 1 5 0 108.918 0.082 0.001 0.000 0.115 H153 C15 #9 H152 5 1 5 0 108.918 0.082 0.001 0.000 0.115 C7 N7 #10 C11 1 54 3 0 117.277 -6.806 0.042 -0.139 0.192 C11 N7 #10 C7 3 54 1 0 117.277 -6.806 0.007 0.006 -0.051 C7 N7 #10 H1 1 54 36 0 121.513 -1.368 0.042 -0.035 0.240 H1 N7 #10 C7 36 54 1 0 121.513 -1.368 0.004 -0.001 0.079 C11 N7 #10 H1 3 54 36 0 121.206 1.508 0.007 0.000 0.005 H1 N7 #10 C11 36 54 3 0 121.206 1.508 0.004 0.002 0.127 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3825 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C10 C11 C15 N7 #10 1 3 1 54 0.175 0.000 0.130 C10 C11 N7 C15 #9 1 3 54 1 -0.156 0.000 0.130 C15 C11 N7 C10 #4 1 3 54 1 0.167 0.000 0.130 C10 C12 C13 O12 #11 1 3 1 7 1.738 0.010 0.146 C10 C12 O12 C13 #7 1 3 7 1 -1.899 0.012 0.146 C13 C12 O12 C10 #4 1 3 7 1 1.899 0.012 0.146 C7 N7 C11 H1 #12 1 54 3 36 -0.601 0.000 0.016 C7 N7 H1 C11 #5 1 54 36 3 0.627 0.000 0.016 C11 N7 H1 C7 #1 3 54 36 1 -0.625 0.000 0.016 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0334 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C7 C8 #2 C9 #3 C10 1 1 1 1 0 0.993 0.435 0.103 0.681 0.332 C7 C8 #2 C9 #3 C14 1 1 1 1 0 126.259 0.787 0.103 0.681 0.332 C7 C8 #2 C9 #3 H9 1 1 1 5 0 -116.111 -0.068 0.639 -0.630 0.264 C7 C13 #7 C12 #6 C10 1 1 3 1 0 2.383 0.646 0.103 0.177 0.545 C7 C13 #7 C12 #6 O12 1 1 3 7 0 -179.692 0.000 0.825 0.139 0.325 C7 N7 #10 C11 #5 C10 1 54 3 1 0 -0.617 0.001 0.000 8.000 0.000 C7 N7 #10 C11 #5 C15 1 54 3 1 0 179.566 0.000 0.000 8.000 0.000 C8 C7 #1 C13 #7 C12 1 1 1 3 0 59.032 -0.065 0.066 -0.156 0.143 C8 C7 #1 C13 #7 H131 1 1 1 5 0 -60.010 0.007 0.639 -0.630 0.264 C8 C7 #1 C13 #7 H132 1 1 1 5 0 177.193 0.000 0.639 -0.630 0.264 C8 C7 #1 N7 #10 C11 1 1 54 3 0 -57.783 0.000 0.000 0.000 0.000 C8 C7 #1 N7 #10 H1 1 1 54 36 0 121.512 0.000 0.000 0.000 0.000 C8 C9 #3 C10 #4 C11 1 1 1 3 0 -56.551 -0.056 0.066 -0.156 0.143 C8 C9 #3 C10 #4 C12 1 1 1 3 0 57.698 -0.060 0.066 -0.156 0.143 C8 C9 #3 C10 #4 H10 1 1 1 5 0 -179.065 0.000 0.639 -0.630 0.264 C8 C9 #3 C14 #8 H141 1 1 1 5 0 61.058 -0.008 0.639 -0.630 0.264 C8 C9 #3 C14 #8 H142 1 1 1 5 0 -179.579 0.000 0.639 -0.630 0.264 C8 C9 #3 C14 #8 H143 1 1 1 5 0 -58.955 0.022 0.639 -0.630 0.264 C9 C8 #2 C7 #1 C13 1 1 1 1 0 -61.701 0.605 0.103 0.681 0.332 C9 C8 #2 C7 #1 N7 1 1 1 54 0 53.410 0.009 0.000 0.000 0.300 C9 C8 #2 C7 #1 H7 1 1 1 5 0 171.779 0.002 0.639 -0.630 0.264 C9 C10 #4 C11 #5 C15 1 1 3 1 0 -120.320 0.702 0.103 0.177 0.545 C9 C10 #4 C11 #5 N7 1 1 3 54 0 59.870 0.299 0.000 0.400 0.300 C9 C10 #4 C12 #6 C13 1 1 3 1 0 -61.693 0.214 0.103 0.177 0.545 C9 C10 #4 C12 #6 O12 1 1 3 7 0 120.382 0.632 0.825 0.139 0.325 C10 C9 #3 C8 #2 H81 1 1 1 5 0 121.466 -0.042 0.639 -0.630 0.264 C10 C9 #3 C8 #2 H82 1 1 1 5 0 -121.148 -0.043 0.639 -0.630 0.264 C10 C9 #3 C14 #8 H141 1 1 1 5 0 -175.992 0.001 0.639 -0.630 0.264 C10 C9 #3 C14 #8 H142 1 1 1 5 0 -56.629 0.058 0.639 -0.630 0.264 C10 C9 #3 C14 #8 H143 1 1 1 5 0 63.995 -0.046 0.639 -0.630 0.264 C10 C11 #5 C15 #9 H151 1 3 1 5 0 -60.003 0.009 -0.073 0.085 0.531 C10 C11 #5 C15 #9 H152 1 3 1 5 0 179.256 0.000 -0.073 0.085 0.531 C10 C11 #5 C15 #9 H153 1 3 1 5 0 58.538 0.007 -0.073 0.085 0.531 C10 C11 #5 N7 #10 H1 1 3 54 36 0 -179.914 0.000 0.000 8.000 0.000 C10 C12 #6 C13 #7 H131 1 3 1 5 0 122.590 0.572 -0.073 0.085 0.531 C10 C12 #6 C13 #7 H132 1 3 1 5 0 -117.468 0.576 -0.073 0.085 0.531 C11 C10 #4 C9 #3 C14 3 1 1 1 0 178.675 0.000 0.066 -0.156 0.143 C11 C10 #4 C9 #3 H9 3 1 1 5 0 60.179 -0.148 -0.256 0.058 0.000 C11 C10 #4 C12 #6 C13 3 1 3 1 0 52.144 0.023 0.000 0.000 0.550 C11 C10 #4 C12 #6 O12 3 1 3 7 0 -125.782 0.654 0.000 0.400 0.400 C11 N7 #10 C7 #1 C13 3 54 1 1 0 59.207 0.000 0.000 0.000 0.000 C11 N7 #10 C7 #1 H7 3 54 1 5 0 -178.933 0.000 0.000 0.000 -0.315 C12 C10 #4 C9 #3 C14 3 1 1 1 0 -67.076 -0.082 0.066 -0.156 0.143 C12 C10 #4 C9 #3 H9 3 1 1 5 0 174.428 0.000 -0.256 0.058 0.000 C12 C10 #4 C11 #5 C15 3 1 3 1 0 125.017 0.541 0.000 0.000 0.550 C12 C10 #4 C11 #5 N7 3 1 3 54 0 -54.793 0.273 0.000 0.400 0.300 C12 C13 #7 C7 #1 N7 3 1 1 54 0 -55.400 0.004 0.000 0.000 0.300 C12 C13 #7 C7 #1 H7 3 1 1 5 0 -174.497 0.000 -0.256 0.058 0.000 C13 C7 #1 C8 #2 H81 1 1 1 5 0 178.465 0.000 0.639 -0.630 0.264 C13 C7 #1 C8 #2 H82 1 1 1 5 0 61.300 -0.011 0.639 -0.630 0.264 C13 C7 #1 N7 #10 H1 1 1 54 36 0 -121.498 0.000 0.000 0.000 0.000 C13 C12 #6 C10 #4 H10 1 3 1 5 0 174.005 0.014 -0.073 0.085 0.531 C14 C9 #3 C8 #2 H81 1 1 1 5 0 -113.268 -0.083 0.639 -0.630 0.264 C14 C9 #3 C8 #2 H82 1 1 1 5 0 4.118 0.896 0.639 -0.630 0.264 C14 C9 #3 C10 #4 H10 1 1 1 5 0 56.161 0.065 0.639 -0.630 0.264 C15 C11 #5 C10 #4 H10 1 3 1 5 0 3.224 0.455 -0.073 0.085 0.531 C15 C11 #5 N7 #10 H1 1 3 54 36 0 0.268 0.000 0.000 8.000 0.000 N7 C7 #1 C8 #2 H81 54 1 1 5 0 -66.424 0.008 0.000 0.000 0.300 N7 C7 #1 C8 #2 H82 54 1 1 5 0 176.411 0.003 0.000 0.000 0.300 N7 C7 #1 C13 #7 H131 54 1 1 5 0 -174.442 0.006 0.000 0.000 0.300 N7 C7 #1 C13 #7 H132 54 1 1 5 0 62.761 0.002 0.000 0.000 0.300 N7 C11 #5 C10 #4 H10 54 3 1 5 0 -176.586 0.004 0.000 0.400 0.300 N7 C11 #5 C15 #9 H151 54 3 1 5 0 119.793 0.601 0.000 0.400 0.300 N7 C11 #5 C15 #9 H152 54 3 1 5 0 -0.949 0.300 0.000 0.400 0.300 N7 C11 #5 C15 #9 H153 54 3 1 5 0 -121.666 0.589 0.000 0.400 0.300 O12 C12 #6 C10 #4 H10 7 3 1 5 0 -3.920 0.956 0.659 -1.407 0.308 O12 C12 #6 C13 #7 H131 7 3 1 5 0 -59.485 -0.547 0.659 -1.407 0.308 O12 C12 #6 C13 #7 H132 7 3 1 5 0 60.457 -0.573 0.659 -1.407 0.308 H1 N7 #10 C7 #1 H7 36 54 1 5 0 0.362 0.315 0.000 0.000 0.315 H7 C7 #1 C8 #2 H81 5 1 1 5 0 51.945 -0.616 0.284 -1.386 0.314 H7 C7 #1 C8 #2 H82 5 1 1 5 0 -65.219 -0.935 0.284 -1.386 0.314 H7 C7 #1 C13 #7 H131 5 1 1 5 0 66.460 -0.957 0.284 -1.386 0.314 H7 C7 #1 C13 #7 H132 5 1 1 5 0 -56.336 -0.737 0.284 -1.386 0.314 H81 C8 #2 C9 #3 H9 5 1 1 5 0 4.361 0.585 0.284 -1.386 0.314 H82 C8 #2 C9 #3 H9 5 1 1 5 0 121.747 -0.622 0.284 -1.386 0.314 H9 C9 #3 C10 #4 H10 5 1 1 5 0 -62.335 -0.878 0.284 -1.386 0.314 H9 C9 #3 C14 #8 H141 5 1 1 5 0 -56.867 -0.750 0.284 -1.386 0.314 H9 C9 #3 C14 #8 H142 5 1 1 5 0 62.496 -0.881 0.284 -1.386 0.314 H9 C9 #3 C14 #8 H143 5 1 1 5 0 -176.880 -0.002 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 3.6680 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.697 22.978 48.809 -25.831 -9.180 -0.101 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C10 #4 C7 #1 2.579 4.672 6.738 -2.067 3.999 3.938 0.068 C11 #5 C8 #2 2.835 1.872 3.050 -1.177 0.000 3.961 0.068 C12 #6 C8 #2 2.879 1.563 2.630 -1.067 0.000 3.961 0.068 C13 #7 C9 #3 2.994 0.880 1.680 -0.801 0.000 3.938 0.068 C13 #7 C11 #5 2.866 1.651 2.749 -1.099 1.448 3.961 0.068 C14 #8 C7 #1 3.687 -0.053 0.155 -0.208 0.000 3.938 0.068 C14 #8 C11 #5 3.841 -0.065 0.100 -0.166 0.000 3.961 0.068 C14 #8 C12 #6 3.044 0.756 1.502 -0.747 0.000 3.961 0.068 C14 #8 C13 #7 3.724 -0.058 0.137 -0.195 0.000 3.938 0.068 C15 #9 C7 #1 3.785 -0.064 0.112 -0.176 1.371 3.938 0.068 C15 #9 C8 #2 4.211 -0.059 0.028 -0.087 0.000 3.938 0.068 C15 #9 C9 #3 3.653 -0.047 0.174 -0.221 0.000 3.938 0.068 C15 #9 C12 #6 3.678 -0.048 0.172 -0.220 1.826 3.961 0.068 C15 #9 C13 #7 4.247 -0.057 0.025 -0.083 0.288 3.938 0.068 N7 #10 C9 #3 2.810 2.706 4.174 -1.469 0.000 4.053 0.069 N7 #10 C12 #6 2.763 3.404 5.098 -1.695 -5.795 4.073 0.069 N7 #10 C14 #8 4.250 -0.064 0.037 -0.101 0.000 4.053 0.069 O12 #11 C7 #1 3.627 -0.064 0.101 -0.165 -13.363 3.747 0.067 O12 #11 C8 #2 4.014 -0.057 0.027 -0.085 0.000 3.747 0.067 O12 #11 C9 #3 3.440 -0.038 0.194 -0.232 0.000 3.747 0.067 O12 #11 C11 #5 3.436 -0.029 0.214 -0.243 -11.321 3.776 0.066 O12 #11 C14 #8 3.599 -0.062 0.111 -0.173 0.000 3.747 0.067 O12 #11 N7 #10 3.904 -0.064 0.061 -0.125 6.994 3.889 0.064 H1 #12 C8 #2 3.224 -0.033 0.041 -0.073 0.000 3.276 0.033 H1 #12 C10 #4 3.315 -0.033 0.028 -0.061 3.612 3.276 0.033 H1 #12 C13 #7 3.235 -0.033 0.039 -0.072 1.850 3.276 0.033 H1 #12 C15 #9 2.620 0.197 0.479 -0.282 2.276 3.276 0.033 H7 #13 C9 #3 3.510 -0.028 0.039 -0.066 0.000 3.599 0.028 H7 #13 C10 #4 3.666 -0.028 0.022 -0.050 0.000 3.599 0.028 H7 #13 C11 #5 3.272 -0.007 0.101 -0.109 0.000 3.633 0.027 H7 #13 C12 #6 3.437 -0.024 0.055 -0.079 0.000 3.633 0.027 H7 #13 H1 #12 2.391 0.026 0.142 -0.116 0.000 2.792 0.021 H81 #14 C10 #4 3.260 -0.010 0.096 -0.107 0.000 3.599 0.028 H81 #14 C11 #5 3.228 0.001 0.119 -0.119 0.000 3.633 0.027 H81 #14 C12 #6 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027 H81 #14 C13 #7 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H81 #14 C14 #8 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028 H81 #14 N7 #10 2.720 0.640 1.064 -0.424 0.000 3.763 0.026 H81 #14 H7 #13 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H82 #15 C10 #4 3.282 -0.013 0.089 -0.102 0.000 3.599 0.028 H82 #15 C11 #5 3.840 -0.025 0.013 -0.038 0.000 3.633 0.027 H82 #15 C12 #6 3.285 -0.009 0.097 -0.106 0.000 3.633 0.027 H82 #15 C13 #7 2.770 0.306 0.612 -0.306 0.000 3.599 0.028 H82 #15 C14 #8 2.562 0.825 1.330 -0.505 0.000 3.599 0.028 H82 #15 N7 #10 3.400 -0.009 0.092 -0.101 0.000 3.763 0.026 H82 #15 H7 #13 2.586 0.013 0.119 -0.106 0.000 2.970 0.022 H9 #16 C7 #1 3.224 -0.004 0.111 -0.115 0.000 3.599 0.028 H9 #16 C11 #5 2.658 0.585 0.999 -0.414 0.000 3.633 0.027 H9 #16 C12 #6 3.431 -0.023 0.057 -0.080 0.000 3.633 0.027 H9 #16 C15 #9 3.523 -0.028 0.037 -0.065 0.000 3.599 0.028 H9 #16 N7 #10 3.135 0.069 0.239 -0.170 0.000 3.763 0.026 H9 #16 H81 #14 2.249 0.295 0.556 -0.261 0.000 2.970 0.022 H9 #16 H82 #15 2.919 -0.021 0.027 -0.048 0.000 2.970 0.022 H10 #17 C7 #1 3.670 -0.028 0.022 -0.049 0.000 3.599 0.028 H10 #17 C8 #2 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H10 #17 C13 #7 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H10 #17 C14 #8 2.831 0.221 0.487 -0.266 0.000 3.599 0.028 H10 #17 C15 #9 2.771 0.304 0.610 -0.306 0.000 3.599 0.028 H10 #17 N7 #10 3.271 0.017 0.146 -0.129 0.000 3.763 0.026 H10 #17 O12 #11 2.591 0.266 0.600 -0.334 0.000 3.280 0.036 H10 #17 H9 #16 2.553 0.023 0.139 -0.116 0.000 2.970 0.022 H131 #18 C8 #2 2.774 0.300 0.603 -0.303 0.000 3.599 0.028 H131 #18 C9 #3 3.385 -0.023 0.061 -0.084 0.000 3.599 0.028 H131 #18 C10 #4 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028 H131 #18 C11 #5 3.858 -0.024 0.013 -0.037 0.000 3.633 0.027 H131 #18 C14 #8 3.728 -0.027 0.018 -0.045 0.000 3.599 0.028 H131 #18 N7 #10 3.414 -0.010 0.088 -0.098 0.000 3.763 0.026 H131 #18 O12 #11 2.747 0.085 0.314 -0.229 0.000 3.280 0.036 H131 #18 H7 #13 2.605 0.008 0.109 -0.101 0.000 2.970 0.022 H131 #18 H82 #15 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 H132 #19 C8 #2 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H132 #19 C10 #4 3.247 -0.008 0.101 -0.110 0.000 3.599 0.028 H132 #19 C11 #5 3.228 0.001 0.119 -0.119 0.000 3.633 0.027 H132 #19 N7 #10 2.719 0.641 1.065 -0.424 0.000 3.763 0.026 H132 #19 O12 #11 2.742 0.089 0.321 -0.232 0.000 3.280 0.036 H132 #19 H7 #13 2.544 0.026 0.144 -0.118 0.000 2.970 0.022 H141 #20 C8 #2 2.813 0.243 0.520 -0.277 0.000 3.599 0.028 H141 #20 C10 #4 3.509 -0.028 0.039 -0.066 0.000 3.599 0.028 H141 #20 H82 #15 2.592 0.011 0.116 -0.105 0.000 2.970 0.022 H141 #20 H9 #16 2.443 0.076 0.229 -0.153 0.000 2.970 0.022 H142 #21 C8 #2 3.511 -0.028 0.038 -0.066 0.000 3.599 0.028 H142 #21 C10 #4 2.792 0.272 0.563 -0.291 0.000 3.599 0.028 H142 #21 C12 #6 3.435 -0.023 0.056 -0.079 0.000 3.633 0.027 H142 #21 H9 #16 2.483 0.052 0.190 -0.138 0.000 2.970 0.022 H142 #21 H10 #17 2.618 0.005 0.103 -0.098 0.000 2.970 0.022 H143 #22 C7 #1 3.689 -0.027 0.020 -0.048 0.000 3.599 0.028 H143 #22 C8 #2 2.819 0.235 0.509 -0.274 0.000 3.599 0.028 H143 #22 C10 #4 2.869 0.177 0.422 -0.244 0.000 3.599 0.028 H143 #22 C12 #6 2.763 0.355 0.679 -0.324 0.000 3.633 0.027 H143 #22 C13 #7 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H143 #22 O12 #11 3.113 -0.032 0.070 -0.102 0.000 3.280 0.036 H143 #22 H82 #15 2.531 0.031 0.153 -0.122 0.000 2.970 0.022 H143 #22 H9 #16 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H143 #22 H131 #18 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022 H151 #23 C10 #4 2.944 0.111 0.318 -0.207 0.000 3.599 0.028 H151 #23 C12 #6 3.713 -0.027 0.021 -0.048 0.000 3.633 0.027 H151 #23 N7 #10 3.116 0.079 0.256 -0.177 0.000 3.763 0.026 H151 #23 H10 #17 2.794 -0.018 0.047 -0.064 0.000 2.970 0.022 H152 #24 C10 #4 3.564 -0.028 0.032 -0.060 0.000 3.599 0.028 H152 #24 N7 #10 2.566 1.207 1.820 -0.613 0.000 3.763 0.026 H152 #24 H1 #12 2.318 0.061 0.203 -0.142 0.000 2.792 0.021 H153 #25 C9 #3 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028 H153 #25 C10 #4 2.934 0.118 0.330 -0.212 0.000 3.599 0.028 H153 #25 N7 #10 3.126 0.073 0.247 -0.173 0.000 3.763 0.026 H153 #25 H10 #17 2.813 -0.019 0.043 -0.062 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-CYANO-1,3,6-TRIAZACYCL(3.3.3)AZINE 981051407 New Structure Name/Conformational Index: CIKSEU10 RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 13 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 13 SUBRING 2 has 6 PI electrons PI PAIR ON SP2-N 13 SUBRING 3 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=C C2 #2 C=N N3 #3 N=C C3 #4 C=N C4 #5 C=C C5 #6 C=C N6 #7 N=C C6 #8 C=N C7 #9 C=C C8 #10 C=C C9 #11 C=C C91 #12 C=C N9 #13 NC=N C10 #14 CSP N11 #15 NSP H8 #16 HC H6 #17 HC H5 #18 HC H4 #19 HC H2 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 C2 #2 3 N3 #3 9 C3 #4 3 C4 #5 2 C5 #6 2 N6 #7 9 C6 #8 3 C7 #9 2 C8 #10 2 C9 #11 2 C91 #12 2 N9 #13 40 C10 #14 4 N11 #15 42 H8 #16 5 H6 #17 5 H5 #18 5 H4 #19 5 H2 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C91 #12 0.000 N9 #13 0.000 C10 #14 0.000 N11 #15 0.000 H8 #16 0.000 H6 #17 0.000 H5 #18 0.000 H4 #19 0.000 H2 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.621 C2 #2 0.601 N3 #3 -0.661 C3 #4 0.486 C4 #5 0.079 C5 #6 0.021 N6 #7 -0.621 C6 #8 0.486 C7 #9 -0.136 C8 #10 -0.150 C9 #11 -0.150 C91 #12 0.271 N9 #13 -0.200 C10 #14 0.492 N11 #15 -0.557 H8 #16 0.150 H6 #17 0.150 H5 #18 0.150 H4 #19 0.150 H2 #20 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -38.93480 Bond Stretching 2.21130 Angle Bending 12.27962 Out-of-Plane Bending 0.00000 Stretch-Bend -1.10303 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -0.19500 Total Torsion -0.19500 Nonbonded vdW Repulsion 53.94390 vdW Attraction -24.81450 Net vdW 29.12940 Electrostatic -81.25709 RMS gradient = 3.19E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 9 3 0 1.299 1.290 0.009 0.059 10.077 N1 #1 C91 #12 9 2 1 1.373 1.360 0.013 0.071 6.385 C2 #2 N3 #3 3 9 1 1.377 1.364 0.013 0.074 6.273 C2 #2 H2 #20 3 5 0 1.104 1.101 0.003 0.002 4.650 N3 #3 C3 #4 9 3 0 1.304 1.290 0.014 0.141 10.077 C3 #4 C4 #5 3 2 1 1.491 1.468 0.023 0.166 4.565 C3 #4 N9 #13 3 40 0 1.378 1.370 0.008 0.031 6.110 C4 #5 C5 #6 2 2 0 1.346 1.333 0.013 0.121 9.505 C4 #5 C10 #14 2 4 1 1.416 1.415 0.001 0.000 5.657 C5 #6 N6 #7 2 9 1 1.384 1.360 0.024 0.257 6.385 C5 #6 H8 #16 2 5 0 1.090 1.083 0.007 0.018 5.170 N6 #7 C6 #8 9 3 0 1.311 1.290 0.021 0.309 10.077 C6 #8 C7 #9 3 2 1 1.493 1.468 0.025 0.198 4.565 C6 #8 N9 #13 3 40 0 1.390 1.370 0.020 0.173 6.110 C7 #9 C8 #10 2 2 0 1.342 1.333 0.009 0.056 9.505 C7 #9 H6 #17 2 5 0 1.081 1.083 -0.002 0.001 5.170 C8 #10 C9 #11 2 2 1 1.452 1.430 0.022 0.175 5.310 C8 #10 H5 #18 2 5 0 1.086 1.083 0.003 0.003 5.170 C9 #11 C91 #12 2 2 0 1.350 1.333 0.017 0.189 9.505 C9 #11 H4 #19 2 5 0 1.086 1.083 0.003 0.003 5.170 C91 #12 N9 #13 2 40 0 1.390 1.370 0.020 0.163 6.110 C10 #14 N11 #15 4 42 0 1.161 1.160 0.001 0.001 16.582 TOTAL BOND STRAIN ENERGY = 2.2113 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C91 3 9 2 1 115.490 109.856 5.634 0.830 1.242 N1 C2 #2 N3 9 3 9 1 126.442 120.094 6.348 0.945 1.119 N1 C2 #2 H2 9 3 5 0 117.808 119.491 -1.683 0.039 0.623 N3 C2 #2 H2 9 3 5 1 115.750 117.168 -1.418 0.028 0.638 C2 N3 #3 C3 3 9 3 1 116.569 111.488 5.081 0.657 1.204 N3 C3 #4 C4 9 3 2 1 120.557 122.253 -1.696 0.053 0.831 N3 C3 #4 N9 9 3 40 0 122.916 128.078 -5.162 0.511 0.844 C4 C3 #4 N9 2 3 40 1 116.527 123.437 -6.910 0.998 0.910 C3 C4 #5 C5 3 2 2 1 115.194 111.297 3.897 0.177 0.545 C3 C4 #5 C10 3 2 4 2 122.034 119.739 2.295 0.100 0.878 C5 C4 #5 C10 2 2 4 1 122.771 121.053 1.718 0.058 0.902 C4 C5 #6 N6 2 2 9 1 127.143 123.536 3.607 0.267 0.960 C4 C5 #6 H8 2 2 5 0 119.219 121.004 -1.785 0.038 0.535 N6 C5 #6 H8 9 2 5 1 113.639 117.000 -3.361 0.163 0.643 C5 N6 #7 C6 2 9 3 1 116.543 109.856 6.687 1.161 1.242 N6 C6 #8 C7 9 3 2 1 117.810 122.253 -4.443 0.371 0.831 N6 C6 #8 N9 9 3 40 0 122.619 128.078 -5.459 0.572 0.844 C7 C6 #8 N9 2 3 40 1 119.571 123.437 -3.866 0.306 0.910 C6 C7 #9 C8 3 2 2 1 116.657 111.297 5.360 0.330 0.545 C6 C7 #9 H6 3 2 5 1 119.045 117.291 1.754 0.032 0.487 C8 C7 #9 H6 2 2 5 0 124.298 121.004 3.294 0.124 0.535 C7 C8 #10 C9 2 2 2 1 121.768 121.550 0.218 0.001 0.747 C7 C8 #10 H5 2 2 5 0 120.625 121.004 -0.379 0.002 0.535 C9 C8 #10 H5 2 2 5 1 117.607 118.442 -0.835 0.007 0.463 C8 C9 #11 C91 2 2 2 1 121.130 121.550 -0.420 0.003 0.747 C8 C9 #11 H4 2 2 5 1 118.227 118.442 -0.215 0.000 0.463 C91 C9 #11 H4 2 2 5 0 120.643 121.004 -0.361 0.002 0.535 N1 C91 #12 C9 9 2 2 1 118.569 123.536 -4.967 0.537 0.960 N1 C91 #12 N9 9 2 40 1 122.101 130.521 -8.420 1.517 0.922 C9 C91 #12 N9 2 2 40 0 119.330 126.830 -7.500 1.003 0.773 C3 N9 #13 C6 3 40 3 0 121.974 128.240 -6.266 0.793 0.883 C3 N9 #13 C91 3 40 2 0 116.483 121.660 -5.177 0.597 0.981 C6 N9 #13 C91 3 40 2 0 121.543 121.660 -0.117 0.000 0.981 C4 C10 #14 N11 2 4 42 1 177.685 180.000 -2.315 0.056 0.474 TOTAL ANGLE STRAIN ENERGY = 12.2796 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C91 3 9 2 1 115.490 5.634 0.009 0.039 0.300 C91 N1 #1 C2 2 9 3 1 115.490 5.634 0.013 0.053 0.300 N1 C2 #2 N3 9 3 9 1 126.442 6.348 0.009 0.044 0.300 N3 C2 #2 N1 9 3 9 1 126.442 6.348 0.013 0.062 0.300 N1 C2 #2 H2 9 3 5 0 117.808 -1.683 0.009 -0.026 0.669 H2 C2 #2 N1 5 3 9 0 117.808 -1.683 0.003 0.000 0.037 N3 C2 #2 H2 9 3 5 2 115.750 -1.418 0.013 -0.014 0.300 H2 C2 #2 N3 5 3 9 2 115.750 -1.418 0.003 -0.001 0.100 C2 N3 #3 C3 3 9 3 1 116.569 5.081 0.013 0.050 0.300 C3 N3 #3 C2 3 9 3 1 116.569 5.081 0.014 0.054 0.300 N3 C3 #4 C4 9 3 2 1 120.557 -1.696 0.014 -0.037 0.610 C4 C3 #4 N3 2 3 9 1 120.557 -1.696 0.023 -0.022 0.227 N3 C3 #4 N9 9 3 40 0 122.916 -5.162 0.014 -0.125 0.680 N9 C3 #4 N3 40 3 9 0 122.916 -5.162 0.008 -0.029 0.260 C4 C3 #4 N9 2 3 40 1 116.527 -6.910 0.023 -0.120 0.300 N9 C3 #4 C4 40 3 2 1 116.527 -6.910 0.008 -0.044 0.300 C3 C4 #5 C5 3 2 2 2 115.194 3.897 0.023 0.025 0.112 C5 C4 #5 C3 2 2 3 2 115.194 3.897 0.013 0.020 0.155 C3 C4 #5 C10 3 2 4 3 122.034 2.295 0.023 0.040 0.300 C10 C4 #5 C3 4 2 3 3 122.034 2.295 0.001 0.001 0.300 C5 C4 #5 C10 2 2 4 2 122.771 1.718 0.013 0.017 0.300 C10 C4 #5 C5 4 2 2 2 122.771 1.718 0.001 0.001 0.300 C4 C5 #6 N6 2 2 9 2 127.143 3.607 0.013 0.037 0.300 N6 C5 #6 C4 9 2 2 2 127.143 3.607 0.024 0.066 0.300 C4 C5 #6 H8 2 2 5 0 119.219 -1.785 0.013 -0.012 0.207 H8 C5 #6 C4 5 2 2 0 119.219 -1.785 0.007 -0.005 0.157 N6 C5 #6 H8 9 2 5 2 113.639 -3.361 0.024 -0.061 0.300 H8 C5 #6 N6 5 2 9 2 113.639 -3.361 0.007 -0.006 0.100 C5 N6 #7 C6 2 9 3 1 116.543 6.687 0.024 0.122 0.300 C6 N6 #7 C5 3 9 2 1 116.543 6.687 0.021 0.106 0.300 N6 C6 #8 C7 9 3 2 1 117.810 -4.443 0.021 -0.143 0.610 C7 C6 #8 N6 2 3 9 1 117.810 -4.443 0.025 -0.064 0.227 N6 C6 #8 N9 9 3 40 0 122.619 -5.459 0.021 -0.196 0.680 N9 C6 #8 N6 40 3 9 0 122.619 -5.459 0.020 -0.072 0.260 C7 C6 #8 N9 2 3 40 1 119.571 -3.866 0.025 -0.073 0.300 N9 C6 #8 C7 40 3 2 1 119.571 -3.866 0.020 -0.059 0.300 C6 C7 #9 C8 3 2 2 2 116.657 5.360 0.025 0.038 0.112 C8 C7 #9 C6 2 2 3 2 116.657 5.360 0.009 0.019 0.155 C6 C7 #9 H6 3 2 5 1 119.045 1.754 0.025 0.029 0.264 H6 C7 #9 C6 5 2 3 1 119.045 1.754 -0.002 -0.001 0.156 C8 C7 #9 H6 2 2 5 0 124.298 3.294 0.009 0.016 0.207 H6 C7 #9 C8 5 2 2 0 124.298 3.294 -0.002 -0.002 0.157 C7 C8 #10 C9 2 2 2 1 121.768 0.218 0.009 0.001 0.219 C9 C8 #10 C7 2 2 2 1 121.768 0.218 0.022 0.003 0.250 C7 C8 #10 H5 2 2 5 0 120.625 -0.379 0.009 -0.002 0.207 H5 C8 #10 C7 5 2 2 0 120.625 -0.379 0.003 0.000 0.157 C9 C8 #10 H5 2 2 5 1 117.607 -0.835 0.022 -0.012 0.267 H5 C8 #10 C9 5 2 2 1 117.607 -0.835 0.003 -0.001 0.159 C8 C9 #11 C91 2 2 2 1 121.130 -0.420 0.022 -0.006 0.250 C91 C9 #11 C8 2 2 2 1 121.130 -0.420 0.017 -0.004 0.219 C8 C9 #11 H4 2 2 5 1 118.227 -0.215 0.022 -0.003 0.267 H4 C9 #11 C8 5 2 2 1 118.227 -0.215 0.003 0.000 0.159 C91 C9 #11 H4 2 2 5 0 120.643 -0.361 0.017 -0.003 0.207 H4 C9 #11 C91 5 2 2 0 120.643 -0.361 0.003 0.000 0.157 N1 C91 #12 C9 9 2 2 2 118.569 -4.967 0.013 -0.047 0.300 C9 C91 #12 N1 2 2 9 2 118.569 -4.967 0.017 -0.063 0.300 N1 C91 #12 N9 9 2 40 1 122.101 -8.420 0.013 -0.080 0.300 N9 C91 #12 N1 40 2 9 1 122.101 -8.420 0.020 -0.125 0.300 C9 C91 #12 N9 2 2 40 0 119.330 -7.500 0.017 -0.092 0.289 N9 C91 #12 C9 40 2 2 0 119.330 -7.500 0.020 -0.144 0.390 C3 N9 #13 C6 3 40 3 0 121.974 -6.266 0.008 -0.040 0.300 C6 N9 #13 C3 3 40 3 0 121.974 -6.266 0.020 -0.096 0.300 C3 N9 #13 C91 3 40 2 0 116.483 -5.177 0.008 -0.033 0.300 C91 N9 #13 C3 2 40 3 0 116.483 -5.177 0.020 -0.077 0.300 C6 N9 #13 C91 3 40 2 0 121.543 -0.117 0.020 -0.002 0.300 C91 N9 #13 C6 2 40 3 0 121.543 -0.117 0.020 -0.002 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -1.1030 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 N3 H2 #20 9 3 9 5 0.000 0.000 0.130 N1 C2 H2 N3 #3 9 3 5 9 0.000 0.000 0.130 N3 C2 H2 N1 #1 9 3 5 9 0.000 0.000 0.130 N3 C3 C4 N9 #13 9 3 2 40 0.000 0.000 0.130 N3 C3 N9 C4 #5 9 3 40 2 0.000 0.000 0.130 C4 C3 N9 N3 #3 2 3 40 9 0.000 0.000 0.130 C3 C4 C5 C10 #14 3 2 2 4 0.000 0.000 0.020 C3 C4 C10 C5 #6 3 2 4 2 0.000 0.000 0.020 C5 C4 C10 C3 #4 2 2 4 3 0.000 0.000 0.020 C4 C5 N6 H8 #16 2 2 9 5 0.000 0.000 0.020 C4 C5 H8 N6 #7 2 2 5 9 0.000 0.000 0.020 N6 C5 H8 C4 #5 9 2 5 2 0.000 0.000 0.020 N6 C6 C7 N9 #13 9 3 2 40 0.000 0.000 0.130 N6 C6 N9 C7 #9 9 3 40 2 0.000 0.000 0.130 C7 C6 N9 N6 #7 2 3 40 9 0.000 0.000 0.130 C6 C7 C8 H6 #17 3 2 2 5 0.000 0.000 0.012 C6 C7 H6 C8 #10 3 2 5 2 0.000 0.000 0.012 C8 C7 H6 C6 #8 2 2 5 3 0.000 0.000 0.012 C7 C8 C9 H5 #18 2 2 2 5 0.000 0.000 0.013 C7 C8 H5 C9 #11 2 2 5 2 0.000 0.000 0.013 C9 C8 H5 C7 #9 2 2 5 2 0.000 0.000 0.013 C8 C9 C91 H4 #19 2 2 2 5 0.000 0.000 0.013 C8 C9 H4 C91 #12 2 2 5 2 0.000 0.000 0.013 C91 C9 H4 C8 #10 2 2 5 2 0.000 0.000 0.013 N1 C91 C9 N9 #13 9 2 2 40 0.000 0.000 0.020 N1 C91 N9 C9 #11 9 2 40 2 0.000 0.000 0.020 C9 C91 N9 N1 #1 2 2 40 9 0.000 0.000 0.020 C3 N9 C6 C91 #12 3 40 3 2 0.000 0.000 -0.005 C3 N9 C91 C6 #8 3 40 2 3 0.000 0.000 -0.005 C6 N9 C91 C3 #4 3 40 2 3 0.000 0.000 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C3 9 3 9 3 1 0.000 0.000 0.000 1.800 0.000 N1 C91 #12 C9 #11 C8 9 2 2 2 0 -179.995 0.000 0.000 12.000 0.000 N1 C91 #12 C9 #11 H4 9 2 2 5 0 0.004 0.000 0.000 12.000 0.000 N1 C91 #12 N9 #13 C3 9 2 40 3 2 -0.008 0.000 0.000 3.600 0.000 N1 C91 #12 N9 #13 C6 9 2 40 3 2 179.998 0.000 0.000 3.600 0.000 C2 N1 #1 C91 #12 C9 3 9 2 2 1 179.997 0.000 0.000 1.800 0.000 C2 N1 #1 C91 #12 N9 3 9 2 40 1 0.005 0.000 0.000 1.800 0.000 C2 N3 #3 C3 #4 C4 3 9 3 2 0 -179.997 0.000 0.000 16.000 0.000 C2 N3 #3 C3 #4 N9 3 9 3 40 0 -0.004 0.000 0.000 16.000 0.000 N3 C2 #2 N1 #1 C91 9 3 9 2 0 0.000 0.000 0.000 16.000 0.000 N3 C3 #4 C4 #5 C5 9 3 2 2 1 -179.998 0.000 0.296 1.514 0.481 N3 C3 #4 C4 #5 C10 9 3 2 4 1 -0.004 0.000 0.000 2.500 0.000 N3 C3 #4 N9 #13 C6 9 3 40 3 0 -179.999 0.000 0.000 3.900 0.000 N3 C3 #4 N9 #13 C91 9 3 40 2 0 0.008 0.000 0.000 3.900 0.000 C3 N3 #3 C2 #2 H2 3 9 3 5 1 -179.999 0.000 0.000 1.800 0.000 C3 C4 #5 C5 #6 N6 3 2 2 9 0 -0.007 0.000 0.000 12.000 0.000 C3 C4 #5 C5 #6 H8 3 2 2 5 0 -179.998 0.000 0.000 12.000 0.000 C3 N9 #13 C6 #8 N6 3 40 3 9 0 0.000 0.000 0.000 3.900 0.000 C3 N9 #13 C6 #8 C7 3 40 3 2 2 -179.996 0.000 0.000 3.600 0.000 C3 N9 #13 C91 #12 C9 3 40 2 2 0 179.999 0.000 0.000 3.700 0.000 C4 C3 #4 N9 #13 C6 2 3 40 3 2 -0.005 0.000 0.000 3.600 0.000 C4 C3 #4 N9 #13 C91 2 3 40 2 2 -179.999 0.000 0.000 3.600 0.000 C4 C5 #6 N6 #7 C6 2 2 9 3 1 0.002 0.000 0.000 1.800 0.000 C5 C4 #5 C3 #4 N9 2 2 3 40 1 0.008 0.000 0.000 2.500 0.000 C5 N6 #7 C6 #8 C7 2 9 3 2 0 179.998 0.000 0.000 16.000 0.000 C5 N6 #7 C6 #8 N9 2 9 3 40 0 0.002 0.000 0.000 16.000 0.000 N6 C5 #6 C4 #5 C10 9 2 2 4 0 179.999 0.000 0.000 12.000 0.000 N6 C6 #8 C7 #9 C8 9 3 2 2 1 180.000 0.000 0.296 1.514 0.481 N6 C6 #8 C7 #9 H6 9 3 2 5 1 0.006 -0.760 -0.290 1.519 -0.470 N6 C6 #8 N9 #13 C91 9 3 40 2 0 179.993 0.000 0.000 3.900 0.000 C6 N6 #7 C5 #6 H8 3 9 2 5 1 179.993 0.000 0.000 1.800 0.000 C6 C7 #9 C8 #10 C9 3 2 2 2 0 0.008 0.000 0.000 12.000 0.000 C6 C7 #9 C8 #10 H5 3 2 2 5 0 179.997 0.000 0.000 12.000 0.000 C6 N9 #13 C91 #12 C9 3 40 2 2 0 0.006 0.000 0.000 3.700 0.000 C7 C6 #8 N9 #13 C91 2 3 40 2 2 -0.003 0.000 0.000 3.600 0.000 C7 C8 #10 C9 #11 C91 2 2 2 2 1 -0.005 0.971 0.094 1.621 0.877 C7 C8 #10 C9 #11 H4 2 2 2 5 1 179.996 0.000 0.317 1.421 -0.870 C8 C7 #9 C6 #8 N9 2 2 3 40 1 -0.004 0.000 0.000 2.500 0.000 C8 C9 #11 C91 #12 N9 2 2 2 40 0 -0.002 0.000 0.000 12.000 0.000 C9 C8 #10 C7 #9 H6 2 2 2 5 0 -179.998 0.000 0.000 12.000 0.000 C91 N1 #1 C2 #2 H2 2 9 3 5 0 179.999 0.000 0.000 16.000 0.000 C91 C9 #11 C8 #10 H5 2 2 2 5 1 -179.995 0.000 0.317 1.421 -0.870 N9 C3 #4 C4 #5 C10 40 3 2 4 1 -179.998 0.000 0.000 2.500 0.000 N9 C6 #8 C7 #9 H6 40 3 2 5 1 -179.999 0.000 0.000 2.500 0.000 N9 C91 #12 C9 #11 H4 40 2 2 5 0 179.997 0.000 0.000 12.000 0.000 C10 C4 #5 C5 #6 H8 4 2 2 5 0 0.008 0.000 0.000 12.000 0.000 H6 C7 #9 C8 #10 H5 5 2 2 5 0 -0.009 0.000 0.000 12.000 0.000 H5 C8 #10 C9 #11 H4 5 2 2 5 1 0.006 -0.406 -0.406 1.767 0.000 TOTAL TORSION STRAIN ENERGY = -0.1950 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -52.128 29.129 53.944 -24.814 -81.257 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 N1 #1 2.735 2.342 3.690 -1.348 -26.970 3.892 0.069 C4 #5 N1 #1 4.225 -0.061 0.034 -0.095 -3.830 4.015 0.066 C4 #5 C2 #2 3.674 -0.013 0.258 -0.271 3.191 4.095 0.067 C5 #6 C2 #2 4.675 -0.044 0.012 -0.056 0.887 4.095 0.067 C5 #6 N3 #3 3.594 -0.010 0.263 -0.273 -0.949 4.015 0.066 N6 #7 N3 #3 4.132 -0.058 0.023 -0.082 32.596 3.789 0.072 N6 #7 C3 #4 2.828 1.600 2.689 -1.089 -26.099 3.892 0.069 C6 #8 N1 #1 3.690 -0.060 0.136 -0.196 -20.084 3.892 0.069 C6 #8 C2 #2 4.060 -0.067 0.053 -0.120 23.578 3.984 0.068 C6 #8 N3 #3 3.625 -0.051 0.169 -0.219 -21.751 3.892 0.069 C6 #8 C4 #5 2.785 3.202 4.812 -1.609 3.387 4.095 0.067 C7 #9 N1 #1 4.228 -0.061 0.034 -0.095 6.537 4.015 0.066 C7 #9 C3 #4 3.775 -0.042 0.186 -0.227 -4.287 4.095 0.067 C7 #9 C4 #5 4.278 -0.067 0.052 -0.119 -0.826 4.193 0.068 C7 #9 C5 #6 3.667 0.031 0.356 -0.325 -0.191 4.193 0.068 C8 #10 N1 #1 3.687 -0.038 0.193 -0.231 6.208 4.015 0.066 C8 #10 C2 #2 4.700 -0.043 0.011 -0.054 -6.302 4.095 0.067 C8 #10 C3 #4 4.159 -0.066 0.055 -0.121 -5.746 4.095 0.067 C8 #10 C5 #6 4.707 -0.048 0.015 -0.063 -0.220 4.193 0.068 C8 #10 N6 #7 3.591 -0.008 0.267 -0.275 6.372 4.015 0.066 C9 #11 C2 #2 3.493 0.093 0.470 -0.376 -6.337 4.095 0.067 C9 #11 N3 #3 4.061 -0.066 0.057 -0.123 8.009 4.015 0.066 C9 #11 C3 #4 3.594 0.023 0.336 -0.313 -4.978 4.095 0.067 C9 #11 C4 #5 4.806 -0.044 0.011 -0.055 -0.815 4.193 0.068 C9 #11 N6 #7 4.089 -0.065 0.052 -0.118 7.473 4.015 0.066 C9 #11 C6 #8 2.778 3.281 4.915 -1.634 -6.414 4.095 0.067 C91 #12 N3 #3 2.711 3.414 5.084 -1.670 -16.159 4.015 0.066 C91 #12 C4 #5 3.707 0.010 0.312 -0.303 1.426 4.193 0.068 C91 #12 C5 #6 4.070 -0.066 0.099 -0.165 0.459 4.193 0.068 C91 #12 N6 #7 3.635 -0.024 0.230 -0.254 -11.374 4.015 0.066 C91 #12 C7 #9 2.856 3.189 4.802 -1.613 -3.149 4.193 0.068 N9 #13 C2 #2 2.670 3.437 5.145 -1.708 -11.005 3.938 0.070 N9 #13 C5 #6 2.680 4.303 6.260 -1.957 -0.383 4.055 0.068 N9 #13 C8 #10 2.781 2.976 4.522 -1.546 2.639 4.055 0.068 C10 #14 C2 #2 4.282 -0.062 0.035 -0.097 22.671 4.073 0.067 C10 #14 N3 #3 2.906 1.513 2.555 -1.042 -27.407 3.991 0.067 C10 #14 N6 #7 3.736 -0.052 0.154 -0.206 -20.105 3.991 0.067 C10 #14 C6 #8 4.200 -0.065 0.045 -0.110 18.673 4.073 0.067 C10 #14 N9 #13 3.753 -0.050 0.168 -0.218 -6.445 4.032 0.068 N11 #15 N3 #3 3.707 -0.069 0.113 -0.181 32.545 3.841 0.072 N11 #15 C3 #4 3.613 -0.039 0.206 -0.245 -18.396 3.938 0.070 N11 #15 C5 #6 3.478 0.079 0.447 -0.369 -0.826 4.055 0.068 H8 #16 C3 #4 3.407 -0.022 0.062 -0.083 5.247 3.633 0.027 H8 #16 C6 #8 3.242 -0.002 0.113 -0.115 5.511 3.633 0.027 H8 #16 N9 #13 3.768 -0.027 0.014 -0.041 -2.610 3.563 0.030 H8 #16 C10 #14 2.656 0.812 1.288 -0.477 6.795 3.763 0.025 H8 #16 N11 #15 3.463 -0.029 0.043 -0.072 -7.900 3.563 0.030 H6 #17 C5 #6 4.018 -0.022 0.012 -0.034 0.257 3.793 0.025 H6 #17 N6 #7 2.638 0.434 0.815 -0.381 -8.629 3.489 0.031 H6 #17 C9 #11 3.450 -0.011 0.080 -0.091 -1.601 3.793 0.025 H6 #17 C91 #12 3.937 -0.023 0.015 -0.039 3.386 3.793 0.025 H6 #17 N9 #13 3.457 -0.029 0.044 -0.072 -2.130 3.563 0.030 H5 #18 C6 #8 3.425 -0.023 0.058 -0.081 5.221 3.633 0.027 H5 #18 C91 #12 3.395 -0.003 0.098 -0.101 2.939 3.793 0.025 H5 #18 N9 #13 3.865 -0.025 0.010 -0.035 -2.544 3.563 0.030 H5 #18 H6 #17 2.505 0.042 0.173 -0.131 2.193 2.970 0.022 H4 #19 N1 #1 2.574 0.599 1.045 -0.446 -8.841 3.489 0.031 H4 #19 C2 #2 3.862 -0.024 0.012 -0.037 7.652 3.633 0.027 H4 #19 C6 #8 3.864 -0.024 0.012 -0.037 6.180 3.633 0.027 H4 #19 C7 #9 3.397 -0.004 0.097 -0.101 -1.470 3.793 0.025 H4 #19 N9 #13 3.359 -0.025 0.063 -0.087 -2.192 3.563 0.030 H4 #19 H5 #18 2.469 0.060 0.204 -0.143 2.225 2.970 0.022 H2 #20 C3 #4 3.259 -0.005 0.106 -0.111 2.193 3.633 0.027 H2 #20 C91 #12 3.269 0.024 0.153 -0.129 1.220 3.793 0.025 H2 #20 N9 #13 3.773 -0.027 0.014 -0.041 -1.042 3.563 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL-BETA-D-GLUCOPYRANOSIDE TETRANITRATE 981051407 New Structure Name/Conformational Index: CILBII RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 18 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CR O1 #8 OR O2 #9 ONO2 O21 #10 O2NO O22 #11 O2NO O3 #12 ONO2 O31 #13 O2NO O32 #14 O2NO O4 #15 ONO2 O41 #16 O2NO O42 #17 O2NO O5 #18 OR O6 #19 ONO2 O61 #20 O2NO O62 #21 O2NO N2 #22 NO3 N3 #23 NO3 N4 #24 NO3 N6 #25 NO3 H1 #26 HC H2 #27 HC H3 #28 HC H4 #29 HC H5 #30 HC H61 #31 HC H62 #32 HC H71 #33 HC H72 #34 HC H73 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 1 O1 #8 6 O2 #9 6 O21 #10 32 O22 #11 32 O3 #12 6 O31 #13 32 O32 #14 32 O4 #15 6 O41 #16 32 O42 #17 32 O5 #18 6 O6 #19 6 O61 #20 32 O62 #21 32 N2 #22 45 N3 #23 45 N4 #24 45 N6 #25 45 H1 #26 5 H2 #27 5 H3 #28 5 H4 #29 5 H5 #30 5 H61 #31 5 H62 #32 5 H71 #33 5 H72 #34 5 H73 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000 O2 #9 0.000 O21 #10 0.000 O22 #11 0.000 O3 #12 0.000 O31 #13 0.000 O32 #14 0.000 O4 #15 0.000 O41 #16 0.000 O42 #17 0.000 O5 #18 0.000 O6 #19 0.000 O61 #20 0.000 O62 #21 0.000 N2 #22 0.000 N3 #23 0.000 N4 #24 0.000 N6 #25 0.000 H1 #26 0.000 H2 #27 0.000 H3 #28 0.000 H4 #29 0.000 H5 #30 0.000 H61 #31 0.000 H62 #32 0.000 H71 #33 0.000 H72 #34 0.000 H73 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.560 C2 #2 0.280 C3 #3 0.280 C4 #4 0.280 C5 #5 0.280 C6 #6 0.280 C7 #7 0.280 O1 #8 -0.560 O2 #9 -0.271 O21 #10 -0.520 O22 #11 -0.520 O3 #12 -0.271 O31 #13 -0.520 O32 #14 -0.520 O4 #15 -0.271 O41 #16 -0.520 O42 #17 -0.520 O5 #18 -0.560 O6 #19 -0.271 O61 #20 -0.520 O62 #21 -0.520 N2 #22 1.031 N3 #23 1.031 N4 #24 1.031 N6 #25 1.031 H1 #26 0.000 H2 #27 0.000 H3 #28 0.000 H4 #29 0.000 H5 #30 0.000 H61 #31 0.000 H62 #32 0.000 H71 #33 0.000 H72 #34 0.000 H73 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -46.87950 Bond Stretching 2.26542 Angle Bending 19.08955 Out-of-Plane Bending 0.18033 Stretch-Bend 1.07318 Bond Torsion Rotatable Bonds 4.15331 Ring Bonds 11.50628 Total Torsion 15.65959 Nonbonded vdW Repulsion 86.84460 vdW Attraction -47.64862 Net vdW 39.19598 Electrostatic -124.34354 RMS gradient = 4.37E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 1 0 1.540 1.508 0.032 0.287 4.258 C1 #1 O1 #8 1 6 0 1.424 1.418 0.006 0.015 5.047 C1 #1 O5 #18 1 6 0 1.425 1.418 0.007 0.015 5.047 C1 #1 H1 #26 1 5 0 1.099 1.093 0.006 0.010 4.766 C2 #2 C3 #3 1 1 0 1.539 1.508 0.031 0.273 4.258 C2 #2 O2 #9 1 6 0 1.431 1.418 0.013 0.062 5.047 C2 #2 H2 #27 1 5 0 1.097 1.093 0.004 0.006 4.766 C3 #3 C4 #4 1 1 0 1.546 1.508 0.038 0.412 4.258 C3 #3 O3 #12 1 6 0 1.438 1.418 0.020 0.143 5.047 C3 #3 H3 #28 1 5 0 1.098 1.093 0.005 0.008 4.766 C4 #4 C5 #5 1 1 0 1.537 1.508 0.029 0.249 4.258 C4 #4 O4 #15 1 6 0 1.432 1.418 0.014 0.069 5.047 C4 #4 H4 #29 1 5 0 1.098 1.093 0.005 0.008 4.766 C5 #5 C6 #6 1 1 0 1.537 1.508 0.029 0.244 4.258 C5 #5 O5 #18 1 6 0 1.433 1.418 0.015 0.075 5.047 C5 #5 H5 #30 1 5 0 1.099 1.093 0.006 0.011 4.766 C6 #6 O6 #19 1 6 0 1.430 1.418 0.012 0.053 5.047 C6 #6 H61 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #6 H62 #32 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #7 O1 #8 1 6 0 1.422 1.418 0.004 0.006 5.047 C7 #7 H71 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #7 H72 #34 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #7 H73 #35 1 5 0 1.094 1.093 0.001 0.000 4.766 O2 #9 N2 #22 6 45 0 1.417 1.404 0.013 0.055 4.321 O21 #10 N2 #22 32 45 0 1.228 1.233 -0.005 0.014 9.420 O22 #11 N2 #22 32 45 0 1.230 1.233 -0.003 0.008 9.420 O3 #12 N3 #23 6 45 0 1.418 1.404 0.014 0.058 4.321 O31 #13 N3 #23 32 45 0 1.229 1.233 -0.004 0.009 9.420 O32 #14 N3 #23 32 45 0 1.227 1.233 -0.006 0.025 9.420 O4 #15 N4 #24 6 45 0 1.417 1.404 0.013 0.053 4.321 O41 #16 N4 #24 32 45 0 1.229 1.233 -0.004 0.011 9.420 O42 #17 N4 #24 32 45 0 1.227 1.233 -0.006 0.029 9.420 O6 #19 N6 #25 6 45 0 1.415 1.404 0.011 0.035 4.321 O61 #20 N6 #25 32 45 0 1.229 1.233 -0.004 0.012 9.420 O62 #21 N6 #25 32 45 0 1.231 1.233 -0.002 0.002 9.420 TOTAL BOND STRAIN ENERGY = 2.2654 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 1 6 0 107.990 108.133 -0.143 0.000 0.992 C2 C1 #1 O5 1 1 6 0 110.002 108.133 1.869 0.075 0.992 C2 C1 #1 H1 1 1 5 0 110.227 110.549 -0.322 0.001 0.636 O1 C1 #1 O5 6 1 6 0 109.935 111.368 -1.433 0.053 1.156 O1 C1 #1 H1 6 1 5 0 108.424 108.577 -0.153 0.000 0.781 O5 C1 #1 H1 6 1 5 0 110.218 108.577 1.641 0.046 0.781 C1 C2 #2 C3 1 1 1 0 109.253 109.608 -0.355 0.002 0.851 C1 C2 #2 O2 1 1 6 0 108.597 108.133 0.464 0.005 0.992 C1 C2 #2 H2 1 1 5 0 110.457 110.549 -0.092 0.000 0.636 C3 C2 #2 O2 1 1 6 0 108.248 108.133 0.115 0.000 0.992 C3 C2 #2 H2 1 1 5 0 107.077 110.549 -3.472 0.172 0.636 O2 C2 #2 H2 6 1 5 0 113.124 108.577 4.547 0.343 0.781 C2 C3 #3 C4 1 1 1 0 111.044 109.608 1.436 0.038 0.851 C2 C3 #3 O3 1 1 6 0 109.163 108.133 1.030 0.023 0.992 C2 C3 #3 H3 1 1 5 0 110.713 110.549 0.164 0.000 0.636 C4 C3 #3 O3 1 1 6 0 106.341 108.133 -1.792 0.071 0.992 C4 C3 #3 H3 1 1 5 0 107.434 110.549 -3.115 0.138 0.636 O3 C3 #3 H3 6 1 5 0 112.065 108.577 3.488 0.203 0.781 C3 C4 #4 C5 1 1 1 0 109.016 109.608 -0.592 0.007 0.851 C3 C4 #4 O4 1 1 6 0 106.370 108.133 -1.763 0.068 0.992 C3 C4 #4 H4 1 1 5 0 106.567 110.549 -3.982 0.227 0.636 C5 C4 #4 O4 1 1 6 0 110.208 108.133 2.075 0.092 0.992 C5 C4 #4 H4 1 1 5 0 110.442 110.549 -0.107 0.000 0.636 O4 C4 #4 H4 6 1 5 0 113.993 108.577 5.416 0.483 0.781 C4 C5 #5 C6 1 1 1 0 112.995 109.608 3.387 0.209 0.851 C4 C5 #5 O5 1 1 6 0 109.310 108.133 1.177 0.030 0.992 C4 C5 #5 H5 1 1 5 0 110.648 110.549 0.099 0.000 0.636 C6 C5 #5 O5 1 1 6 0 107.355 108.133 -0.778 0.013 0.992 C6 C5 #5 H5 1 1 5 0 107.836 110.549 -2.713 0.105 0.636 O5 C5 #5 H5 6 1 5 0 108.553 108.577 -0.024 0.000 0.781 C5 C6 #6 O6 1 1 6 0 107.550 108.133 -0.583 0.007 0.992 C5 C6 #6 H61 1 1 5 0 110.126 110.549 -0.423 0.003 0.636 C5 C6 #6 H62 1 1 5 0 109.402 110.549 -1.147 0.018 0.636 O6 C6 #6 H61 6 1 5 0 109.074 108.577 0.497 0.004 0.781 O6 C6 #6 H62 6 1 5 0 109.782 108.577 1.205 0.025 0.781 H61 C6 #6 H62 5 1 5 0 110.844 108.836 2.008 0.045 0.516 O1 C7 #7 H71 6 1 5 0 108.197 108.577 -0.380 0.002 0.781 O1 C7 #7 H72 6 1 5 0 110.577 108.577 2.000 0.068 0.781 O1 C7 #7 H73 6 1 5 0 110.851 108.577 2.274 0.087 0.781 H71 C7 #7 H72 5 1 5 0 108.519 108.836 -0.317 0.001 0.516 H71 C7 #7 H73 5 1 5 0 108.401 108.836 -0.435 0.002 0.516 H72 C7 #7 H73 5 1 5 0 110.214 108.836 1.378 0.021 0.516 C1 O1 #8 C7 1 6 1 0 112.638 106.926 5.712 0.822 1.197 C2 O2 #9 N2 1 6 45 0 114.293 105.875 8.418 2.401 1.642 C3 O3 #12 N3 1 6 45 0 114.819 105.875 8.944 2.700 1.642 C4 O4 #15 N4 1 6 45 0 114.690 105.875 8.815 2.625 1.642 C1 O5 #18 C5 1 6 1 0 113.337 106.926 6.411 1.030 1.197 C6 O6 #19 N6 1 6 45 0 112.596 105.875 6.721 1.550 1.642 O2 N2 #22 O21 6 45 32 0 112.404 111.682 0.722 0.020 1.787 O2 N2 #22 O22 6 45 32 0 117.411 111.682 5.729 1.234 1.787 O21 N2 #22 O22 32 45 32 0 130.075 128.036 2.039 0.132 1.467 O3 N3 #23 O31 6 45 32 0 117.207 111.682 5.525 1.150 1.787 O3 N3 #23 O32 6 45 32 0 112.520 111.682 0.838 0.027 1.787 O31 N3 #23 O32 32 45 32 0 130.272 128.036 2.236 0.158 1.467 O4 N4 #24 O41 6 45 32 0 116.936 111.682 5.254 1.042 1.787 O4 N4 #24 O42 6 45 32 0 112.536 111.682 0.854 0.028 1.787 O41 N4 #24 O42 32 45 32 0 130.465 128.036 2.429 0.186 1.467 O6 N6 #25 O61 6 45 32 0 112.713 111.682 1.031 0.041 1.787 O6 N6 #25 O62 6 45 32 0 117.103 111.682 5.421 1.108 1.787 O61 N6 #25 O62 32 45 32 0 130.174 128.036 2.138 0.145 1.467 TOTAL ANGLE STRAIN ENERGY = 19.0895 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 1 6 0 107.990 -0.143 0.032 -0.002 0.173 O1 C1 #1 C2 6 1 1 0 107.990 -0.143 0.006 -0.001 0.417 C2 C1 #1 O5 1 1 6 0 110.002 1.869 0.032 0.026 0.173 O5 C1 #1 C2 6 1 1 0 110.002 1.869 0.007 0.013 0.417 C2 C1 #1 H1 1 1 5 0 110.227 -0.322 0.032 -0.006 0.227 H1 C1 #1 C2 5 1 1 0 110.227 -0.322 0.006 0.000 0.070 O1 C1 #1 O5 6 1 6 0 109.935 -1.433 0.006 -0.007 0.320 O5 C1 #1 O1 6 1 6 0 109.935 -1.433 0.007 -0.008 0.320 O1 C1 #1 H1 6 1 5 0 108.424 -0.153 0.006 -0.001 0.436 H1 C1 #1 O1 5 1 6 0 108.424 -0.153 0.006 0.000 0.013 O5 C1 #1 H1 6 1 5 0 110.218 1.641 0.007 0.012 0.436 H1 C1 #1 O5 5 1 6 0 110.218 1.641 0.006 0.000 0.013 C1 C2 #2 C3 1 1 1 0 109.253 -0.355 0.032 -0.006 0.206 C3 C2 #2 C1 1 1 1 0 109.253 -0.355 0.031 -0.006 0.206 C1 C2 #2 O2 1 1 6 0 108.597 0.464 0.032 0.006 0.173 O2 C2 #2 C1 6 1 1 0 108.597 0.464 0.013 0.006 0.417 C1 C2 #2 H2 1 1 5 0 110.457 -0.092 0.032 -0.002 0.227 H2 C2 #2 C1 5 1 1 0 110.457 -0.092 0.004 0.000 0.070 C3 C2 #2 O2 1 1 6 0 108.248 0.115 0.031 0.002 0.173 O2 C2 #2 C3 6 1 1 0 108.248 0.115 0.013 0.002 0.417 C3 C2 #2 H2 1 1 5 0 107.077 -3.472 0.031 -0.061 0.227 H2 C2 #2 C3 5 1 1 0 107.077 -3.472 0.004 -0.003 0.070 O2 C2 #2 H2 6 1 5 0 113.124 4.547 0.013 0.066 0.436 H2 C2 #2 O2 5 1 6 0 113.124 4.547 0.004 0.001 0.013 C2 C3 #3 C4 1 1 1 0 111.044 1.436 0.031 0.023 0.206 C4 C3 #3 C2 1 1 1 0 111.044 1.436 0.038 0.028 0.206 C2 C3 #3 O3 1 1 6 0 109.163 1.030 0.031 0.014 0.173 O3 C3 #3 C2 6 1 1 0 109.163 1.030 0.020 0.022 0.417 C2 C3 #3 H3 1 1 5 0 110.713 0.164 0.031 0.003 0.227 H3 C3 #3 C2 5 1 1 0 110.713 0.164 0.005 0.000 0.070 C4 C3 #3 O3 1 1 6 0 106.341 -1.792 0.038 -0.030 0.173 O3 C3 #3 C4 6 1 1 0 106.341 -1.792 0.020 -0.038 0.417 C4 C3 #3 H3 1 1 5 0 107.434 -3.115 0.038 -0.068 0.227 H3 C3 #3 C4 5 1 1 0 107.434 -3.115 0.005 -0.003 0.070 O3 C3 #3 H3 6 1 5 0 112.065 3.488 0.020 0.077 0.436 H3 C3 #3 O3 5 1 6 0 112.065 3.488 0.005 0.001 0.013 C3 C4 #4 C5 1 1 1 0 109.016 -0.592 0.038 -0.012 0.206 C5 C4 #4 C3 1 1 1 0 109.016 -0.592 0.029 -0.009 0.206 C3 C4 #4 O4 1 1 6 0 106.370 -1.763 0.038 -0.029 0.173 O4 C4 #4 C3 6 1 1 0 106.370 -1.763 0.014 -0.026 0.417 C3 C4 #4 H4 1 1 5 0 106.567 -3.982 0.038 -0.086 0.227 H4 C4 #4 C3 5 1 1 0 106.567 -3.982 0.005 -0.003 0.070 C5 C4 #4 O4 1 1 6 0 110.208 2.075 0.029 0.026 0.173 O4 C4 #4 C5 6 1 1 0 110.208 2.075 0.014 0.030 0.417 C5 C4 #4 H4 1 1 5 0 110.442 -0.107 0.029 -0.002 0.227 H4 C4 #4 C5 5 1 1 0 110.442 -0.107 0.005 0.000 0.070 O4 C4 #4 H4 6 1 5 0 113.993 5.416 0.014 0.083 0.436 H4 C4 #4 O4 5 1 6 0 113.993 5.416 0.005 0.001 0.013 C4 C5 #5 C6 1 1 1 0 112.995 3.387 0.029 0.051 0.206 C6 C5 #5 C4 1 1 1 0 112.995 3.387 0.029 0.051 0.206 C4 C5 #5 O5 1 1 6 0 109.310 1.177 0.029 0.015 0.173 O5 C5 #5 C4 6 1 1 0 109.310 1.177 0.015 0.018 0.417 C4 C5 #5 H5 1 1 5 0 110.648 0.099 0.029 0.002 0.227 H5 C5 #5 C4 5 1 1 0 110.648 0.099 0.006 0.000 0.070 C6 C5 #5 O5 1 1 6 0 107.355 -0.778 0.029 -0.010 0.173 O5 C5 #5 C6 6 1 1 0 107.355 -0.778 0.015 -0.012 0.417 C6 C5 #5 H5 1 1 5 0 107.836 -2.713 0.029 -0.045 0.227 H5 C5 #5 C6 5 1 1 0 107.836 -2.713 0.006 -0.003 0.070 O5 C5 #5 H5 6 1 5 0 108.553 -0.024 0.015 0.000 0.436 H5 C5 #5 O5 5 1 6 0 108.553 -0.024 0.006 0.000 0.013 C5 C6 #6 O6 1 1 6 0 107.550 -0.583 0.029 -0.007 0.173 O6 C6 #6 C5 6 1 1 0 107.550 -0.583 0.012 -0.007 0.417 C5 C6 #6 H61 1 1 5 0 110.126 -0.423 0.029 -0.007 0.227 H61 C6 #6 C5 5 1 1 0 110.126 -0.423 0.002 0.000 0.070 C5 C6 #6 H62 1 1 5 0 109.402 -1.147 0.029 -0.019 0.227 H62 C6 #6 C5 5 1 1 0 109.402 -1.147 0.004 -0.001 0.070 O6 C6 #6 H61 6 1 5 0 109.074 0.497 0.012 0.007 0.436 H61 C6 #6 O6 5 1 6 0 109.074 0.497 0.002 0.000 0.013 O6 C6 #6 H62 6 1 5 0 109.782 1.205 0.012 0.016 0.436 H62 C6 #6 O6 5 1 6 0 109.782 1.205 0.004 0.000 0.013 H61 C6 #6 H62 5 1 5 0 110.844 2.008 0.002 0.001 0.115 H62 C6 #6 H61 5 1 5 0 110.844 2.008 0.004 0.002 0.115 O1 C7 #7 H71 6 1 5 0 108.197 -0.380 0.004 -0.002 0.436 H71 C7 #7 O1 5 1 6 0 108.197 -0.380 0.000 0.000 0.013 O1 C7 #7 H72 6 1 5 0 110.577 2.000 0.004 0.009 0.436 H72 C7 #7 O1 5 1 6 0 110.577 2.000 0.001 0.000 0.013 O1 C7 #7 H73 6 1 5 0 110.851 2.274 0.004 0.010 0.436 H73 C7 #7 O1 5 1 6 0 110.851 2.274 0.001 0.000 0.013 H71 C7 #7 H72 5 1 5 0 108.519 -0.317 0.000 0.000 0.115 H72 C7 #7 H71 5 1 5 0 108.519 -0.317 0.001 0.000 0.115 H71 C7 #7 H73 5 1 5 0 108.401 -0.435 0.000 0.000 0.115 H73 C7 #7 H71 5 1 5 0 108.401 -0.435 0.001 0.000 0.115 H72 C7 #7 H73 5 1 5 0 110.214 1.378 0.001 0.000 0.115 H73 C7 #7 H72 5 1 5 0 110.214 1.378 0.001 0.000 0.115 C1 O1 #8 C7 1 6 1 0 112.638 5.712 0.006 0.028 0.309 C7 O1 #8 C1 1 6 1 0 112.638 5.712 0.004 0.018 0.309 C2 O2 #9 N2 1 6 45 0 114.293 8.418 0.013 0.084 0.300 N2 O2 #9 C2 45 6 1 0 114.293 8.418 0.013 0.085 0.300 C3 O3 #12 N3 1 6 45 0 114.819 8.944 0.020 0.136 0.300 N3 O3 #12 C3 45 6 1 0 114.819 8.944 0.014 0.093 0.300 C4 O4 #15 N4 1 6 45 0 114.690 8.815 0.014 0.093 0.300 N4 O4 #15 C4 45 6 1 0 114.690 8.815 0.013 0.088 0.300 C1 O5 #18 C5 1 6 1 0 113.337 6.411 0.007 0.032 0.309 C5 O5 #18 C1 1 6 1 0 113.337 6.411 0.015 0.073 0.309 C6 O6 #19 N6 1 6 45 0 112.596 6.721 0.012 0.062 0.300 N6 O6 #19 C6 45 6 1 0 112.596 6.721 0.011 0.054 0.300 O2 N2 #22 O21 6 45 32 0 112.404 0.722 0.013 0.007 0.300 O21 N2 #22 O2 32 45 6 0 112.404 0.722 -0.005 -0.003 0.300 O2 N2 #22 O22 6 45 32 0 117.411 5.729 0.013 0.058 0.300 O22 N2 #22 O2 32 45 6 0 117.411 5.729 -0.003 -0.015 0.300 O21 N2 #22 O22 32 45 32 0 130.075 2.039 -0.005 -0.007 0.300 O22 N2 #22 O21 32 45 32 0 130.075 2.039 -0.003 -0.005 0.300 O3 N3 #23 O31 6 45 32 0 117.207 5.525 0.014 0.058 0.300 O31 N3 #23 O3 32 45 6 0 117.207 5.525 -0.004 -0.015 0.300 O3 N3 #23 O32 6 45 32 0 112.520 0.838 0.014 0.009 0.300 O32 N3 #23 O3 32 45 6 0 112.520 0.838 -0.006 -0.004 0.300 O31 N3 #23 O32 32 45 32 0 130.272 2.236 -0.004 -0.006 0.300 O32 N3 #23 O31 32 45 32 0 130.272 2.236 -0.006 -0.010 0.300 O4 N4 #24 O41 6 45 32 0 116.936 5.254 0.013 0.053 0.300 O41 N4 #24 O4 32 45 6 0 116.936 5.254 -0.004 -0.016 0.300 O4 N4 #24 O42 6 45 32 0 112.536 0.854 0.013 0.009 0.300 O42 N4 #24 O4 32 45 6 0 112.536 0.854 -0.006 -0.004 0.300 O41 N4 #24 O42 32 45 32 0 130.465 2.429 -0.004 -0.007 0.300 O42 N4 #24 O41 32 45 32 0 130.465 2.429 -0.006 -0.012 0.300 O6 N6 #25 O61 6 45 32 0 112.713 1.031 0.011 0.008 0.300 O61 N6 #25 O6 32 45 6 0 112.713 1.031 -0.004 -0.003 0.300 O6 N6 #25 O62 6 45 32 0 117.103 5.421 0.011 0.044 0.300 O62 N6 #25 O6 32 45 6 0 117.103 5.421 -0.002 -0.007 0.300 O61 N6 #25 O62 32 45 32 0 130.174 2.138 -0.004 -0.007 0.300 O62 N6 #25 O61 32 45 32 0 130.174 2.138 -0.002 -0.003 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.0732 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 N2 O21 O22 #11 6 45 32 32 3.045 0.030 0.150 O2 N2 O22 O21 #10 6 45 32 32 -3.171 0.033 0.150 O21 N2 O22 O2 #9 32 45 32 6 3.679 0.045 0.150 O3 N3 O31 O32 #14 6 45 32 32 0.000 0.000 0.150 O3 N3 O32 O31 #13 6 45 32 32 0.000 0.000 0.150 O31 N3 O32 O3 #12 32 45 32 6 0.000 0.000 0.150 O4 N4 O41 O42 #17 6 45 32 32 -2.388 0.019 0.150 O4 N4 O42 O41 #16 6 45 32 32 2.305 0.017 0.150 O41 N4 O42 O4 #15 32 45 32 6 -2.799 0.026 0.150 O6 N6 O61 O62 #21 6 45 32 32 -0.941 0.003 0.150 O6 N6 O62 O61 #20 6 45 32 32 0.975 0.003 0.150 O61 N6 O62 O6 #19 32 45 32 6 -1.136 0.004 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1803 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 1 1 1 1 0 -52.698 0.526 0.103 0.681 0.332 C1 C2 #2 C3 #3 O3 1 1 1 6 0 -169.625 0.086 -0.688 1.757 0.477 C1 C2 #2 C3 #3 H3 1 1 1 5 0 66.556 -0.076 0.639 -0.630 0.264 C1 C2 #2 O2 #9 N2 1 1 6 45 0 95.031 0.126 0.000 0.000 0.200 C1 O1 #8 C7 #7 H71 1 6 1 5 0 -177.759 0.003 0.571 0.319 0.570 C1 O1 #8 C7 #7 H72 1 6 1 5 0 -59.038 0.667 0.571 0.319 0.570 C1 O1 #8 C7 #7 H73 1 6 1 5 0 63.505 0.673 0.571 0.319 0.570 C1 O5 #18 C5 #5 C4 1 6 1 1 0 63.881 0.126 -0.681 0.755 0.755 C1 O5 #18 C5 #5 C6 1 6 1 1 0 -173.219 0.032 -0.681 0.755 0.755 C1 O5 #18 C5 #5 H5 1 6 1 5 0 -56.899 0.669 0.571 0.319 0.570 C2 C1 #1 O1 #8 C7 1 1 6 1 0 173.899 0.026 -0.681 0.755 0.755 C2 C1 #1 O5 #18 C5 1 1 6 1 0 -63.237 0.113 -0.681 0.755 0.755 C2 C3 #3 C4 #4 C5 1 1 1 1 0 53.558 0.532 0.103 0.681 0.332 C2 C3 #3 C4 #4 O4 1 1 1 6 0 172.377 0.047 -0.688 1.757 0.477 C2 C3 #3 C4 #4 H4 1 1 1 5 0 -65.648 -0.066 0.639 -0.630 0.264 C2 C3 #3 O3 #12 N3 1 1 6 45 0 -98.404 0.143 0.000 0.000 0.200 C2 O2 #9 N2 #22 O21 1 6 45 32 0 -166.967 0.316 0.000 6.208 0.000 C2 O2 #9 N2 #22 O22 1 6 45 32 0 16.463 0.499 0.000 6.208 0.000 C3 C2 #2 C1 #1 O1 1 1 1 6 0 175.838 0.014 -0.688 1.757 0.477 C3 C2 #2 C1 #1 O5 1 1 1 6 0 55.858 0.672 -0.688 1.757 0.477 C3 C2 #2 C1 #1 H1 1 1 1 5 0 -65.883 -0.069 0.639 -0.630 0.264 C3 C2 #2 O2 #9 N2 1 1 6 45 0 -146.461 0.118 0.000 0.000 0.200 C3 C4 #4 C5 #5 C6 1 1 1 1 0 -176.572 0.005 0.103 0.681 0.332 C3 C4 #4 C5 #5 O5 1 1 1 6 0 -57.096 0.710 -0.688 1.757 0.477 C3 C4 #4 C5 #5 H5 1 1 1 5 0 62.398 -0.026 0.639 -0.630 0.264 C3 C4 #4 O4 #15 N4 1 1 6 45 0 133.514 0.176 0.000 0.000 0.200 C3 O3 #12 N3 #23 O31 1 6 45 32 0 1.103 0.002 0.000 6.208 0.000 C3 O3 #12 N3 #23 O32 1 6 45 32 0 -178.927 0.002 0.000 6.208 0.000 C4 C3 #3 C2 #2 O2 1 1 1 6 0 -170.789 0.068 -0.688 1.757 0.477 C4 C3 #3 C2 #2 H2 1 1 1 5 0 66.944 -0.080 0.639 -0.630 0.264 C4 C3 #3 O3 #12 N3 1 1 6 45 0 141.726 0.142 0.000 0.000 0.200 C4 C5 #5 C6 #6 O6 1 1 1 6 0 -174.629 0.023 -0.688 1.757 0.477 C4 C5 #5 C6 #6 H61 1 1 1 5 0 -55.883 0.070 0.639 -0.630 0.264 C4 C5 #5 C6 #6 H62 1 1 1 5 0 66.180 -0.072 0.639 -0.630 0.264 C4 O4 #15 N4 #24 O41 1 6 45 32 0 10.236 0.196 0.000 6.208 0.000 C4 O4 #15 N4 #24 O42 1 6 45 32 0 -172.350 0.110 0.000 6.208 0.000 C5 C4 #4 C3 #3 O3 1 1 1 6 0 172.199 0.049 -0.688 1.757 0.477 C5 C4 #4 C3 #3 H3 1 1 1 5 0 -67.643 -0.087 0.639 -0.630 0.264 C5 C4 #4 O4 #15 N4 1 1 6 45 0 -108.452 0.182 0.000 0.000 0.200 C5 C6 #6 O6 #19 N6 1 1 6 45 0 -177.120 0.001 0.000 0.000 0.200 C5 O5 #18 C1 #1 O1 1 6 1 6 0 177.970 0.001 0.229 -0.710 0.722 C5 O5 #18 C1 #1 H1 1 6 1 5 0 58.509 0.667 0.571 0.319 0.570 C6 C5 #5 C4 #4 O4 1 1 1 6 0 67.035 1.027 -0.688 1.757 0.477 C6 C5 #5 C4 #4 H4 1 1 1 5 0 -59.807 0.010 0.639 -0.630 0.264 C6 O6 #19 N6 #25 O61 1 6 45 32 0 178.497 0.004 0.000 6.208 0.000 C6 O6 #19 N6 #25 O62 1 6 45 32 0 -2.560 0.012 0.000 6.208 0.000 C7 O1 #8 C1 #1 O5 1 6 1 6 0 -66.079 -0.414 0.229 -0.710 0.722 C7 O1 #8 C1 #1 H1 1 6 1 5 0 54.472 0.675 0.571 0.319 0.570 O1 C1 #1 C2 #2 O2 6 1 1 6 0 -66.291 1.483 0.408 1.397 0.961 O1 C1 #1 C2 #2 H2 6 1 1 5 0 58.303 0.278 -0.654 1.072 0.279 O2 C2 #2 C1 #1 O5 6 1 1 6 0 173.729 0.044 0.408 1.397 0.961 O2 C2 #2 C1 #1 H1 6 1 1 5 0 51.988 0.149 -0.654 1.072 0.279 O2 C2 #2 C3 #3 O3 6 1 1 6 0 72.285 1.630 0.408 1.397 0.961 O2 C2 #2 C3 #3 H3 6 1 1 5 0 -51.534 0.140 -0.654 1.072 0.279 O3 C3 #3 C2 #2 H2 6 1 1 5 0 -49.982 0.110 -0.654 1.072 0.279 O3 C3 #3 C4 #4 O4 6 1 1 6 0 -68.982 1.547 0.408 1.397 0.961 O3 C3 #3 C4 #4 H4 6 1 1 5 0 52.993 0.169 -0.654 1.072 0.279 O4 C4 #4 C3 #3 H3 6 1 1 5 0 51.177 0.133 -0.654 1.072 0.279 O4 C4 #4 C5 #5 O5 6 1 1 6 0 -173.489 0.047 0.408 1.397 0.961 O4 C4 #4 C5 #5 H5 6 1 1 5 0 -53.995 0.189 -0.654 1.072 0.279 O5 C1 #1 C2 #2 H2 6 1 1 5 0 -61.677 0.349 -0.654 1.072 0.279 O5 C5 #5 C4 #4 H4 6 1 1 5 0 59.668 0.306 -0.654 1.072 0.279 O5 C5 #5 C6 #6 O6 6 1 1 6 0 64.775 1.449 0.408 1.397 0.961 O5 C5 #5 C6 #6 H61 6 1 1 5 0 -176.479 0.006 -0.654 1.072 0.279 O5 C5 #5 C6 #6 H62 6 1 1 5 0 -54.416 0.198 -0.654 1.072 0.279 O6 C6 #6 C5 #5 H5 6 1 1 5 0 -52.016 0.150 -0.654 1.072 0.279 N2 O2 #9 C2 #2 H2 45 6 1 5 0 -27.970 -0.096 0.000 0.000 -0.174 N3 O3 #12 C3 #3 H3 45 6 1 5 0 24.613 -0.111 0.000 0.000 -0.174 N4 O4 #15 C4 #4 H4 45 6 1 5 0 16.382 -0.144 0.000 0.000 -0.174 N6 O6 #19 C6 #6 H61 45 6 1 5 0 63.461 -0.001 0.000 0.000 -0.174 N6 O6 #19 C6 #6 H62 45 6 1 5 0 -58.172 0.000 0.000 0.000 -0.174 H1 C1 #1 C2 #2 H2 5 1 1 5 0 176.583 -0.002 0.284 -1.386 0.314 H2 C2 #2 C3 #3 H3 5 1 1 5 0 -173.802 -0.007 0.284 -1.386 0.314 H3 C3 #3 C4 #4 H4 5 1 1 5 0 173.152 -0.009 0.284 -1.386 0.314 H4 C4 #4 C5 #5 H5 5 1 1 5 0 179.162 0.000 0.284 -1.386 0.314 H5 C5 #5 C6 #6 H61 5 1 1 5 0 66.730 -0.962 0.284 -1.386 0.314 H5 C5 #5 C6 #6 H62 5 1 1 5 0 -171.208 -0.014 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 15.6596 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -80.994 39.196 86.845 -47.649 -124.344 4.153 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.902 1.322 2.299 -0.977 13.229 3.938 0.068 C5 #5 C2 #2 2.907 1.291 2.257 -0.966 6.602 3.938 0.068 C6 #6 C1 #1 3.702 -0.055 0.148 -0.203 10.409 3.938 0.068 C6 #6 C2 #2 4.325 -0.053 0.020 -0.073 5.950 3.938 0.068 C6 #6 C3 #3 3.905 -0.068 0.076 -0.143 4.938 3.938 0.068 C7 #7 C2 #2 3.698 -0.055 0.150 -0.204 5.209 3.938 0.068 C7 #7 C5 #5 4.151 -0.062 0.034 -0.096 6.197 3.938 0.068 O1 #8 C3 #3 3.749 -0.068 0.073 -0.141 -10.279 3.771 0.068 O1 #8 C4 #4 4.193 -0.051 0.017 -0.068 -12.272 3.771 0.068 O1 #8 C5 #5 3.631 -0.064 0.110 -0.174 -10.610 3.771 0.068 O2 #9 C4 #4 3.777 -0.068 0.067 -0.134 -4.938 3.771 0.068 O2 #9 C5 #5 4.155 -0.053 0.019 -0.072 -5.992 3.771 0.068 O2 #9 C7 #7 4.107 -0.055 0.022 -0.078 -6.061 3.771 0.068 O2 #9 O1 #8 2.852 0.440 1.081 -0.642 13.026 3.558 0.076 O21 #10 C1 #1 4.136 -0.056 0.023 -0.078 -23.100 3.795 0.069 O21 #10 C2 #2 3.464 -0.034 0.216 -0.250 -10.319 3.795 0.069 O21 #10 O1 #8 3.837 -0.066 0.032 -0.098 24.876 3.590 0.076 O22 #11 C1 #1 3.448 -0.029 0.228 -0.258 -27.641 3.795 0.069 O22 #11 C2 #2 2.604 3.018 4.587 -1.569 -13.665 3.795 0.069 O22 #11 C3 #3 3.918 -0.066 0.046 -0.112 -12.186 3.795 0.069 O22 #11 C7 #7 4.390 -0.043 0.010 -0.053 -10.890 3.795 0.069 O22 #11 O1 #8 3.071 0.096 0.516 -0.420 30.979 3.590 0.076 O3 #12 C1 #1 3.766 -0.068 0.069 -0.137 -9.904 3.771 0.068 O3 #12 C5 #5 3.742 -0.068 0.075 -0.143 -4.984 3.771 0.068 O3 #12 O2 #9 2.935 0.252 0.785 -0.532 6.127 3.558 0.076 O3 #12 O22 #11 4.041 -0.054 0.016 -0.070 11.440 3.590 0.076 O31 #13 C2 #2 3.358 0.008 0.315 -0.306 -14.187 3.795 0.069 O31 #13 C3 #3 2.592 3.155 4.767 -1.613 -13.723 3.795 0.069 O31 #13 C4 #4 3.939 -0.065 0.043 -0.108 -12.121 3.795 0.069 O31 #13 O2 #9 2.939 0.294 0.852 -0.558 15.653 3.590 0.076 O32 #14 C2 #2 4.290 -0.048 0.014 -0.062 -11.141 3.795 0.069 O32 #14 C3 #3 3.486 -0.040 0.200 -0.240 -10.254 3.795 0.069 O32 #14 O2 #9 4.160 -0.047 0.011 -0.058 11.116 3.590 0.076 O4 #15 C1 #1 4.158 -0.052 0.019 -0.071 -11.975 3.771 0.068 O4 #15 C2 #2 3.758 -0.068 0.071 -0.139 -4.963 3.771 0.068 O4 #15 C6 #6 3.042 0.348 0.896 -0.548 -6.112 3.771 0.068 O4 #15 O3 #12 2.824 0.519 1.202 -0.683 6.364 3.558 0.076 O4 #15 O31 #13 4.029 -0.054 0.017 -0.071 11.473 3.590 0.076 O41 #16 C3 #3 3.900 -0.067 0.049 -0.115 -12.241 3.795 0.069 O41 #16 C4 #4 2.589 3.196 4.822 -1.626 -13.740 3.795 0.069 O41 #16 C5 #5 3.455 -0.031 0.223 -0.254 -13.793 3.795 0.069 O41 #16 C6 #6 3.231 0.102 0.495 -0.393 -14.735 3.795 0.069 O41 #16 O3 #12 3.942 -0.060 0.023 -0.082 11.722 3.590 0.076 O42 #17 C4 #4 3.475 -0.037 0.208 -0.245 -10.287 3.795 0.069 O5 #18 C3 #3 2.853 0.939 1.766 -0.827 -13.450 3.771 0.068 O5 #18 C7 #7 2.851 0.949 1.780 -0.831 -13.460 3.771 0.068 O5 #18 O2 #9 3.662 -0.074 0.053 -0.126 10.183 3.558 0.076 O5 #18 O3 #12 4.106 -0.048 0.012 -0.060 12.126 3.558 0.076 O5 #18 O4 #15 3.677 -0.073 0.050 -0.123 10.140 3.558 0.076 O6 #19 C1 #1 4.063 -0.057 0.026 -0.083 -12.251 3.771 0.068 O6 #19 C4 #4 3.782 -0.068 0.065 -0.133 -4.932 3.771 0.068 O6 #19 O5 #18 2.807 0.572 1.282 -0.710 13.229 3.558 0.076 O61 #20 C6 #6 3.459 -0.033 0.220 -0.252 -10.333 3.795 0.069 O62 #21 C5 #5 4.057 -0.060 0.029 -0.089 -11.771 3.795 0.069 O62 #21 C6 #6 2.536 3.934 5.789 -1.856 -14.024 3.795 0.069 N2 #22 C1 #1 3.226 0.335 0.885 -0.550 43.896 3.984 0.070 N2 #22 C3 #3 3.631 -0.033 0.223 -0.256 19.532 3.984 0.070 N2 #22 C7 #7 4.297 -0.059 0.026 -0.085 22.051 3.984 0.070 N2 #22 O1 #8 3.036 0.472 1.090 -0.618 -62.132 3.827 0.069 N2 #22 O3 #12 3.888 -0.068 0.056 -0.124 -23.561 3.827 0.069 N2 #22 O31 #13 4.018 -0.065 0.040 -0.106 -43.766 3.850 0.070 N3 #23 C2 #2 3.280 0.241 0.735 -0.494 21.590 3.984 0.070 N3 #23 C4 #4 3.598 -0.022 0.249 -0.271 19.707 3.984 0.070 N3 #23 O2 #9 3.180 0.195 0.653 -0.458 -28.728 3.827 0.069 N3 #23 O4 #15 3.715 -0.067 0.100 -0.167 -24.641 3.827 0.069 N3 #23 N2 #22 4.098 -0.071 0.058 -0.129 85.106 4.028 0.072 N4 #24 C3 #3 3.541 0.001 0.302 -0.301 20.021 3.984 0.070 N4 #24 C5 #5 3.383 0.113 0.517 -0.405 20.944 3.984 0.070 N4 #24 C6 #6 3.439 0.063 0.427 -0.364 27.476 3.984 0.070 N4 #24 O3 #12 3.596 -0.055 0.151 -0.207 -25.451 3.827 0.069 N4 #24 N3 #23 4.535 -0.051 0.015 -0.066 76.989 4.028 0.072 N6 #25 C5 #5 3.690 -0.047 0.183 -0.230 19.223 3.984 0.070 N6 #25 O5 #18 4.081 -0.060 0.030 -0.090 -46.407 3.827 0.069 H1 #26 C3 #3 2.800 0.262 0.548 -0.286 0.000 3.599 0.028 H1 #26 C4 #4 3.309 -0.017 0.081 -0.097 0.000 3.599 0.028 H1 #26 C5 #5 2.646 0.563 0.974 -0.411 0.000 3.599 0.028 H1 #26 C7 #7 2.568 0.801 1.298 -0.497 0.000 3.599 0.028 H1 #26 O2 #9 2.612 0.282 0.619 -0.337 0.000 3.325 0.035 H1 #26 N2 #22 3.614 -0.028 0.033 -0.061 0.000 3.667 0.028 H2 #27 C4 #4 2.799 0.263 0.549 -0.286 0.000 3.599 0.028 H2 #27 C5 #5 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028 H2 #27 O1 #8 2.648 0.226 0.535 -0.309 0.000 3.325 0.035 H2 #27 O22 #11 2.194 2.497 3.584 -1.087 0.000 3.368 0.034 H2 #27 O3 #12 2.561 0.382 0.765 -0.384 0.000 3.325 0.035 H2 #27 O5 #18 2.712 0.147 0.413 -0.265 0.000 3.325 0.035 H2 #27 N2 #22 2.523 1.179 1.799 -0.620 0.000 3.667 0.028 H2 #27 N3 #23 3.611 -0.028 0.034 -0.061 0.000 3.667 0.028 H2 #27 H1 #26 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H3 #28 C1 #1 2.812 0.245 0.523 -0.278 0.000 3.599 0.028 H3 #28 C5 #5 2.774 0.300 0.603 -0.303 0.000 3.599 0.028 H3 #28 O2 #9 2.609 0.288 0.628 -0.340 0.000 3.325 0.035 H3 #28 O31 #13 2.196 2.475 3.556 -1.081 0.000 3.368 0.034 H3 #28 O4 #15 2.524 0.466 0.887 -0.420 0.000 3.325 0.035 H3 #28 O5 #18 3.291 -0.035 0.040 -0.075 0.000 3.325 0.035 H3 #28 N3 #23 2.508 1.250 1.892 -0.642 0.000 3.667 0.028 H3 #28 N4 #24 3.873 -0.025 0.014 -0.039 0.000 3.667 0.028 H3 #28 H1 #26 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022 H3 #28 H2 #27 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H4 #29 C1 #1 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028 H4 #29 C2 #2 2.782 0.287 0.585 -0.298 0.000 3.599 0.028 H4 #29 C6 #6 2.820 0.234 0.507 -0.273 0.000 3.599 0.028 H4 #29 O3 #12 2.528 0.458 0.875 -0.417 0.000 3.325 0.035 H4 #29 O41 #16 2.200 2.436 3.505 -1.069 0.000 3.368 0.034 H4 #29 O42 #17 3.700 -0.027 0.010 -0.037 0.000 3.368 0.034 H4 #29 O5 #18 2.686 0.176 0.458 -0.282 0.000 3.325 0.035 H4 #29 N3 #23 3.913 -0.024 0.012 -0.036 0.000 3.667 0.028 H4 #29 N4 #24 2.508 1.254 1.897 -0.643 0.000 3.667 0.028 H4 #29 H2 #27 2.589 0.012 0.118 -0.106 0.000 2.970 0.022 H4 #29 H3 #28 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022 H5 #30 C1 #1 2.610 0.664 1.112 -0.448 0.000 3.599 0.028 H5 #30 C2 #2 3.272 -0.012 0.092 -0.104 0.000 3.599 0.028 H5 #30 C3 #3 2.775 0.299 0.602 -0.303 0.000 3.599 0.028 H5 #30 O4 #15 2.663 0.205 0.504 -0.298 0.000 3.325 0.035 H5 #30 O6 #19 2.552 0.402 0.794 -0.393 0.000 3.325 0.035 H5 #30 N4 #24 3.819 -0.026 0.016 -0.042 0.000 3.667 0.028 H5 #30 N6 #25 3.910 -0.024 0.012 -0.036 0.000 3.667 0.028 H5 #30 H1 #26 2.388 0.117 0.295 -0.178 0.000 2.970 0.022 H5 #30 H3 #28 2.588 0.012 0.118 -0.106 0.000 2.970 0.022 H5 #30 H4 #29 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022 H61 #31 C4 #4 2.784 0.285 0.581 -0.297 0.000 3.599 0.028 H61 #31 O4 #15 2.710 0.149 0.415 -0.266 0.000 3.325 0.035 H61 #31 O41 #16 2.829 0.075 0.289 -0.214 0.000 3.368 0.034 H61 #31 O42 #17 3.636 -0.029 0.013 -0.042 0.000 3.368 0.034 H61 #31 O5 #18 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035 H61 #31 O62 #21 2.511 0.579 1.040 -0.461 0.000 3.368 0.034 H61 #31 N4 #24 2.856 0.254 0.534 -0.280 0.000 3.667 0.028 H61 #31 N6 #25 2.647 0.694 1.151 -0.456 0.000 3.667 0.028 H61 #31 H4 #29 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022 H61 #31 H5 #30 2.523 0.034 0.159 -0.125 0.000 2.970 0.022 H62 #32 C4 #4 2.855 0.192 0.445 -0.252 0.000 3.599 0.028 H62 #32 O4 #15 3.523 -0.032 0.017 -0.048 0.000 3.325 0.035 H62 #32 O41 #16 3.052 -0.013 0.118 -0.131 0.000 3.368 0.034 H62 #32 O5 #18 2.592 0.319 0.674 -0.355 0.000 3.325 0.035 H62 #32 O62 #21 2.480 0.678 1.177 -0.499 0.000 3.368 0.034 H62 #32 N4 #24 3.638 -0.028 0.031 -0.058 0.000 3.667 0.028 H62 #32 N6 #25 2.617 0.791 1.281 -0.490 0.000 3.667 0.028 H62 #32 H4 #29 2.673 -0.006 0.080 -0.086 0.000 2.970 0.022 H62 #32 H5 #30 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022 H71 #33 C1 #1 3.299 -0.015 0.084 -0.099 0.000 3.599 0.028 H72 #34 C1 #1 2.634 0.596 1.019 -0.423 0.000 3.599 0.028 H72 #34 O5 #18 3.267 -0.035 0.044 -0.079 0.000 3.325 0.035 H72 #34 H1 #26 2.350 0.154 0.351 -0.197 0.000 2.970 0.022 H73 #35 C1 #1 2.672 0.497 0.883 -0.385 0.000 3.599 0.028 H73 #35 C5 #5 3.836 -0.025 0.012 -0.037 0.000 3.599 0.028 H73 #35 O5 #18 2.565 0.373 0.753 -0.380 0.000 3.325 0.035 H73 #35 H1 #26 2.974 -0.022 0.021 -0.043 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ALPHA-KETOGLUTARIC ACID THIOSEMICARBAZONE 981051407 New Structure Name/Conformational Index: CILDOQ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C O1 #2 OC=O O2 #3 O=CO O3 #4 OC=O O4 #5 O=CO N1 #6 NC=S N2 #7 N=C N3 #8 NC=S C1 #9 C=SN C2 #10 C=N C3 #11 COO C4 #12 CR C5 #13 CR C6 #14 COO H1 #15 HNCS H2 #16 HNCS H3 #17 HNCS H4 #18 HOCO H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 O1 #2 6 O2 #3 7 O3 #4 6 O4 #5 7 N1 #6 10 N2 #7 9 N3 #8 10 C1 #9 3 C2 #10 3 C3 #11 3 C4 #12 1 C5 #13 1 C6 #14 3 H1 #15 28 H2 #16 28 H3 #17 28 H4 #18 24 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 O1 #2 -0.650 O2 #3 -0.570 O3 #4 -0.650 O4 #5 -0.570 N1 #6 -0.368 N2 #7 -0.512 N3 #8 -0.800 C1 #9 0.500 C2 #10 0.389 C3 #11 0.720 C4 #12 0.061 C5 #13 0.061 C6 #14 0.659 H1 #15 0.370 H2 #16 0.370 H3 #17 0.370 H4 #18 0.500 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -33.26986 Bond Stretching 1.30087 Angle Bending 9.58904 Out-of-Plane Bending -0.67982 Stretch-Bend 0.48375 Bond Torsion Rotatable Bonds 5.87525 Ring Bonds 0.00000 Total Torsion 5.87525 Nonbonded vdW Repulsion 30.83311 vdW Attraction -18.15439 Net vdW 12.67872 Electrostatic -62.51767 RMS gradient = 4.39E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #9 16 3 0 1.658 1.665 -0.007 0.019 4.735 O1 #2 C3 #11 6 3 0 1.344 1.355 -0.011 0.055 5.801 O1 #2 H4 #18 6 24 0 0.985 0.981 0.004 0.007 7.403 O2 #3 C3 #11 7 3 0 1.214 1.222 -0.008 0.068 12.950 O3 #4 C6 #14 6 3 0 1.345 1.355 -0.010 0.040 5.801 O3 #4 H9 #23 6 24 0 0.981 0.981 0.000 0.000 7.403 O4 #5 C6 #14 7 3 0 1.219 1.222 -0.003 0.011 12.950 N1 #6 N2 #7 10 9 0 1.365 1.347 0.018 0.104 4.480 N1 #6 C1 #9 10 3 0 1.367 1.369 -0.002 0.002 5.829 N1 #6 H1 #15 10 28 0 1.016 1.015 0.001 0.000 6.663 N2 #7 C2 #10 9 3 0 1.305 1.290 0.015 0.167 10.077 N3 #8 C1 #9 10 3 0 1.354 1.369 -0.015 0.102 5.829 N3 #8 H2 #16 10 28 0 1.010 1.015 -0.005 0.011 6.663 N3 #8 H3 #17 10 28 0 1.012 1.015 -0.003 0.006 6.663 C2 #10 C3 #11 3 3 1 1.532 1.489 0.043 0.534 4.418 C2 #10 C4 #12 3 1 0 1.507 1.492 0.015 0.067 4.190 C4 #12 C5 #13 1 1 0 1.523 1.508 0.015 0.070 4.258 C4 #12 H5 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #12 H6 #20 1 5 0 1.097 1.093 0.004 0.004 4.766 C5 #13 C6 #14 1 3 0 1.502 1.492 0.010 0.028 4.190 C5 #13 H7 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #13 H8 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.3009 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 O1 #2 H4 3 6 24 0 108.987 111.948 -2.961 0.114 0.583 C6 O3 #4 H9 3 6 24 0 104.688 111.948 -7.260 0.708 0.583 N2 N1 #6 C1 9 10 3 0 121.646 116.443 5.203 0.671 1.174 N2 N1 #6 H1 9 10 28 0 121.941 114.501 7.440 0.864 0.751 C1 N1 #6 H1 3 10 28 0 116.358 120.277 -3.919 0.199 0.575 N1 N2 #7 C2 10 9 3 0 118.397 109.548 8.849 2.199 1.365 C1 N3 #8 H2 3 10 28 0 117.066 120.277 -3.211 0.133 0.575 C1 N3 #8 H3 3 10 28 0 118.762 120.277 -1.515 0.029 0.575 H2 N3 #8 H3 28 10 28 0 118.426 115.630 2.796 0.073 0.435 S1 C1 #9 N1 16 3 10 0 121.883 123.150 -1.267 0.036 1.005 S1 C1 #9 N3 16 3 10 0 121.812 123.150 -1.338 0.040 1.005 N1 C1 #9 N3 10 3 10 0 116.302 114.923 1.379 0.067 1.612 N2 C2 #10 C3 9 3 3 1 115.714 115.704 0.010 0.000 1.050 N2 C2 #10 C4 9 3 1 0 127.937 119.788 8.149 1.343 0.978 C3 C2 #10 C4 3 3 1 1 116.328 114.612 1.716 0.077 1.214 O1 C3 #11 O2 6 3 7 0 126.063 124.425 1.638 0.067 1.155 O1 C3 #11 C2 6 3 3 1 111.030 103.030 8.000 1.239 0.935 O2 C3 #11 C2 7 3 3 1 122.907 117.024 5.883 0.669 0.919 C2 C4 #12 C5 3 1 1 0 110.016 107.517 2.499 0.104 0.777 C2 C4 #12 H5 3 1 5 0 109.977 108.385 1.592 0.036 0.650 C2 C4 #12 H6 3 1 5 0 109.428 108.385 1.043 0.015 0.650 C5 C4 #12 H5 1 1 5 0 111.571 110.549 1.022 0.014 0.636 C5 C4 #12 H6 1 1 5 0 110.239 110.549 -0.310 0.001 0.636 H5 C4 #12 H6 5 1 5 0 105.508 108.836 -3.328 0.128 0.516 C4 C5 #13 C6 1 1 3 0 111.036 107.517 3.519 0.206 0.777 C4 C5 #13 H7 1 1 5 0 110.629 110.549 0.080 0.000 0.636 C4 C5 #13 H8 1 1 5 0 109.797 110.549 -0.752 0.008 0.636 C6 C5 #13 H7 3 1 5 0 108.135 108.385 -0.250 0.001 0.650 C6 C5 #13 H8 3 1 5 0 108.749 108.385 0.364 0.002 0.650 H7 C5 #13 H8 5 1 5 0 108.425 108.836 -0.411 0.002 0.516 O3 C6 #14 O4 6 3 7 0 121.041 124.425 -3.384 0.297 1.155 O3 C6 #14 C5 6 3 1 0 112.042 109.716 2.326 0.122 1.043 O4 C6 #14 C5 7 3 1 0 126.902 124.410 2.492 0.125 0.938 TOTAL ANGLE STRAIN ENERGY = 9.5890 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 O1 #2 H4 3 6 24 0 108.987 -2.961 -0.011 0.018 0.215 H4 O1 #2 C3 24 6 3 0 108.987 -2.961 0.004 -0.002 0.064 C6 O3 #4 H9 3 6 24 0 104.688 -7.260 -0.010 0.038 0.215 H9 O3 #4 C6 24 6 3 0 104.688 -7.260 0.000 0.000 0.064 N2 N1 #6 C1 9 10 3 0 121.646 5.203 0.018 0.072 0.300 C1 N1 #6 N2 3 10 9 0 121.646 5.203 -0.002 -0.009 0.300 N2 N1 #6 H1 9 10 28 0 121.941 7.440 0.018 0.103 0.300 H1 N1 #6 N2 28 10 9 0 121.941 7.440 0.001 0.001 0.100 C1 N1 #6 H1 3 10 28 0 116.358 -3.919 -0.002 0.003 0.137 H1 N1 #6 C1 28 10 3 0 116.358 -3.919 0.001 0.000 0.066 N1 N2 #7 C2 10 9 3 0 118.397 8.849 0.018 0.122 0.300 C2 N2 #7 N1 3 9 10 0 118.397 8.849 0.015 0.103 0.300 C1 N3 #8 H2 3 10 28 0 117.066 -3.211 -0.015 0.017 0.137 H2 N3 #8 C1 28 10 3 0 117.066 -3.211 -0.005 0.003 0.066 C1 N3 #8 H3 3 10 28 0 118.762 -1.515 -0.015 0.008 0.137 H3 N3 #8 C1 28 10 3 0 118.762 -1.515 -0.003 0.001 0.066 H2 N3 #8 H3 28 10 28 0 118.426 2.796 -0.005 -0.003 0.081 H3 N3 #8 H2 28 10 28 0 118.426 2.796 -0.003 -0.002 0.081 S1 C1 #9 N1 16 3 10 0 121.883 -1.267 -0.007 0.012 0.500 N1 C1 #9 S1 10 3 16 0 121.883 -1.267 -0.002 0.002 0.300 S1 C1 #9 N3 16 3 10 0 121.812 -1.338 -0.007 0.012 0.500 N3 C1 #9 S1 10 3 16 0 121.812 -1.338 -0.015 0.016 0.300 N1 C1 #9 N3 10 3 10 0 116.302 1.379 -0.002 -0.008 1.050 N3 C1 #9 N1 10 3 10 0 116.302 1.379 -0.015 -0.056 1.050 N2 C2 #10 C3 9 3 3 1 115.714 0.010 0.015 0.000 0.300 C3 C2 #10 N2 3 3 9 1 115.714 0.010 0.043 0.000 0.300 N2 C2 #10 C4 9 3 1 0 127.937 8.149 0.015 0.095 0.300 C4 C2 #10 N2 1 3 9 0 127.937 8.149 0.015 0.093 0.300 C3 C2 #10 C4 3 3 1 2 116.328 1.716 0.043 0.027 0.145 C4 C2 #10 C3 1 3 3 2 116.328 1.716 0.015 0.020 0.303 O1 C3 #11 O2 6 3 7 0 126.063 1.638 -0.011 -0.023 0.494 O2 C3 #11 O1 7 3 6 0 126.063 1.638 -0.008 -0.020 0.578 O1 C3 #11 C2 6 3 3 1 111.030 8.000 -0.011 -0.152 0.668 C2 C3 #11 O1 3 3 6 1 111.030 8.000 0.043 0.057 0.066 O2 C3 #11 C2 7 3 3 1 122.907 5.883 -0.008 -0.108 0.866 C2 C3 #11 O2 3 3 7 1 122.907 5.883 0.043 -0.059 -0.093 C2 C4 #12 C5 3 1 1 0 110.016 2.499 0.015 0.009 0.092 C5 C4 #12 C2 1 1 3 0 110.016 2.499 0.015 0.020 0.211 C2 C4 #12 H5 3 1 5 0 109.977 1.592 0.015 0.009 0.157 H5 C4 #12 C2 5 1 3 0 109.977 1.592 0.001 0.001 0.115 C2 C4 #12 H6 3 1 5 0 109.428 1.043 0.015 0.006 0.157 H6 C4 #12 C2 5 1 3 0 109.428 1.043 0.004 0.001 0.115 C5 C4 #12 H5 1 1 5 0 111.571 1.022 0.015 0.009 0.227 H5 C4 #12 C5 5 1 1 0 111.571 1.022 0.001 0.000 0.070 C5 C4 #12 H6 1 1 5 0 110.239 -0.310 0.015 -0.003 0.227 H6 C4 #12 C5 5 1 1 0 110.239 -0.310 0.004 0.000 0.070 H5 C4 #12 H6 5 1 5 0 105.508 -3.328 0.001 -0.001 0.115 H6 C4 #12 H5 5 1 5 0 105.508 -3.328 0.004 -0.003 0.115 C4 C5 #13 C6 1 1 3 0 111.036 3.519 0.015 0.029 0.211 C6 C5 #13 C4 3 1 1 0 111.036 3.519 0.010 0.008 0.092 C4 C5 #13 H7 1 1 5 0 110.629 0.080 0.015 0.001 0.227 H7 C5 #13 C4 5 1 1 0 110.629 0.080 0.003 0.000 0.070 C4 C5 #13 H8 1 1 5 0 109.797 -0.752 0.015 -0.007 0.227 H8 C5 #13 C4 5 1 1 0 109.797 -0.752 0.003 0.000 0.070 C6 C5 #13 H7 3 1 5 0 108.135 -0.250 0.010 -0.001 0.157 H7 C5 #13 C6 5 1 3 0 108.135 -0.250 0.003 0.000 0.115 C6 C5 #13 H8 3 1 5 0 108.749 0.364 0.010 0.001 0.157 H8 C5 #13 C6 5 1 3 0 108.749 0.364 0.003 0.000 0.115 H7 C5 #13 H8 5 1 5 0 108.425 -0.411 0.003 0.000 0.115 H8 C5 #13 H7 5 1 5 0 108.425 -0.411 0.003 0.000 0.115 O3 C6 #14 O4 6 3 7 0 121.041 -3.384 -0.010 0.041 0.494 O4 C6 #14 O3 7 3 6 0 121.041 -3.384 -0.003 0.017 0.578 O3 C6 #14 C5 6 3 1 0 112.042 2.326 -0.010 -0.041 0.732 C5 C6 #14 O3 1 3 6 0 112.042 2.326 0.010 0.019 0.338 O4 C6 #14 C5 7 3 1 0 126.902 2.492 -0.003 -0.019 0.856 C5 C6 #14 O4 1 3 7 0 126.902 2.492 0.010 0.009 0.154 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4838 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 H1 #15 9 10 3 28 -2.389 -0.003 -0.020 N2 N1 H1 C1 #9 9 10 28 3 2.397 -0.003 -0.020 C1 N1 H1 N2 #7 3 10 28 9 -2.270 -0.002 -0.020 C1 N3 H2 H3 #17 3 10 28 28 23.532 -0.231 -0.019 C1 N3 H3 H2 #16 3 10 28 28 -23.927 -0.238 -0.019 H2 N3 H3 C1 #9 28 10 28 3 23.846 -0.237 -0.019 S1 C1 N1 N3 #8 16 3 10 10 -0.459 0.001 0.130 S1 C1 N3 N1 #6 16 3 10 10 0.458 0.001 0.130 N1 C1 N3 S1 #1 10 3 10 16 -0.434 0.001 0.130 N2 C2 C3 C4 #12 9 3 3 1 -1.353 0.005 0.130 N2 C2 C4 C3 #11 9 3 1 3 1.546 0.007 0.130 C3 C2 C4 N2 #7 3 3 1 9 -1.360 0.005 0.130 O1 C3 O2 C2 #10 6 3 7 3 0.098 0.000 0.127 O1 C3 C2 O2 #3 6 3 3 7 -0.085 0.000 0.127 O2 C3 C2 O1 #2 7 3 3 6 0.095 0.000 0.127 O3 C6 O4 C5 #13 6 3 7 1 -1.242 0.005 0.141 O3 C6 C5 O4 #5 6 3 1 7 1.148 0.004 0.141 O4 C6 C5 O3 #4 7 3 1 6 -1.331 0.005 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6798 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #9 N1 #6 N2 16 3 10 9 0 177.620 0.010 0.000 6.000 0.000 S1 C1 #9 N1 #6 H1 16 3 10 28 0 0.287 0.000 0.000 6.000 0.000 S1 C1 #9 N3 #8 H2 16 3 10 28 0 162.288 0.555 0.000 6.000 0.000 S1 C1 #9 N3 #8 H3 16 3 10 28 0 9.382 0.159 0.000 6.000 0.000 O1 C3 #11 C2 #10 N2 6 3 3 9 1 -14.905 0.040 0.000 0.600 0.000 O1 C3 #11 C2 #10 C4 6 3 3 1 1 166.605 0.008 -0.081 -0.125 0.132 O2 C3 #11 O1 #2 H4 7 3 6 24 0 -178.107 0.007 1.662 6.152 -0.058 O2 C3 #11 C2 #10 N2 7 3 3 9 1 165.196 0.039 0.000 0.600 0.000 O2 C3 #11 C2 #10 C4 7 3 3 1 1 -13.294 1.109 1.053 1.327 0.000 O3 C6 #14 C5 #13 C4 6 3 1 1 0 171.090 0.002 -0.117 -0.333 0.202 O3 C6 #14 C5 #13 H7 6 3 1 5 0 -67.365 -0.519 0.000 -0.624 0.330 O3 C6 #14 C5 #13 H8 6 3 1 5 0 50.176 -0.347 0.000 -0.624 0.330 O4 C6 #14 O3 #4 H9 7 3 6 24 0 1.176 1.606 1.662 6.152 -0.058 O4 C6 #14 C5 #13 C4 7 3 1 1 0 -10.346 1.125 0.825 0.139 0.325 O4 C6 #14 C5 #13 H7 7 3 1 5 0 111.199 -0.721 0.659 -1.407 0.308 O4 C6 #14 C5 #13 H8 7 3 1 5 0 -131.259 -0.401 0.659 -1.407 0.308 N1 N2 #7 C2 #10 C3 10 9 3 3 0 179.758 0.000 0.000 16.000 0.000 N1 N2 #7 C2 #10 C4 10 9 3 1 0 -1.958 0.019 0.000 16.000 0.000 N1 C1 #9 N3 #8 H2 10 3 10 28 0 -18.223 1.361 0.000 3.495 1.291 N1 C1 #9 N3 #8 H3 10 3 10 28 0 -171.129 0.152 0.000 3.495 1.291 N2 N1 #6 C1 #9 N3 9 10 3 10 0 -1.868 0.006 0.000 6.000 0.000 N2 C2 #10 C4 #12 C5 9 3 1 1 0 -86.605 0.522 0.000 0.400 0.300 N2 C2 #10 C4 #12 H5 9 3 1 5 0 36.676 0.241 0.000 0.400 0.300 N2 C2 #10 C4 #12 H6 9 3 1 5 0 152.136 0.221 0.000 0.400 0.300 N3 C1 #9 N1 #6 H1 10 3 10 28 0 -179.202 0.001 0.000 3.495 1.291 C1 N1 #6 N2 #7 C2 3 10 9 3 0 177.654 0.010 0.000 6.000 0.000 C2 N2 #7 N1 #6 H1 3 9 10 28 0 -5.162 0.049 0.000 6.000 0.000 C2 C3 #11 O1 #2 H4 3 3 6 24 2 1.998 1.761 1.663 4.073 0.094 C2 C4 #12 C5 #13 C6 3 1 1 3 0 174.614 -0.022 0.443 0.000 -1.140 C2 C4 #12 C5 #13 H7 3 1 1 5 0 54.540 -0.164 -0.256 0.058 0.000 C2 C4 #12 C5 #13 H8 3 1 1 5 0 -65.092 -0.134 -0.256 0.058 0.000 C3 C2 #10 C4 #12 C5 3 3 1 1 2 91.670 0.690 0.000 0.500 0.350 C3 C2 #10 C4 #12 H5 3 3 1 5 2 -145.049 0.280 0.000 0.000 0.446 C3 C2 #10 C4 #12 H6 3 3 1 5 2 -29.589 0.228 0.000 0.000 0.446 C5 C6 #14 O3 #4 H9 1 3 6 24 0 179.836 0.000 -1.166 5.078 -0.545 C6 C5 #13 C4 #12 H5 3 1 1 5 0 52.270 -0.170 -0.256 0.058 0.000 C6 C5 #13 C4 #12 H6 3 1 1 5 0 -64.614 -0.136 -0.256 0.058 0.000 H5 C4 #12 C5 #13 H7 5 1 1 5 0 -67.803 -0.980 0.284 -1.386 0.314 H5 C4 #12 C5 #13 H8 5 1 1 5 0 172.565 -0.010 0.284 -1.386 0.314 H6 C4 #12 C5 #13 H7 5 1 1 5 0 175.312 -0.004 0.284 -1.386 0.314 H6 C4 #12 C5 #13 H8 5 1 1 5 0 55.680 -0.719 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 5.8752 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -43.964 12.679 30.833 -18.154 -62.518 5.875 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #6 O1 #2 3.957 -0.064 0.035 -0.099 19.823 3.742 0.071 N2 #7 S1 #1 3.919 -0.040 0.395 -0.435 12.210 4.330 0.114 N2 #7 O1 #2 2.601 2.329 3.702 -1.373 31.270 3.682 0.073 N2 #7 O2 #3 3.513 -0.067 0.118 -0.186 20.399 3.655 0.072 N3 #8 N2 #7 2.684 2.595 4.051 -1.456 37.316 3.841 0.072 C2 #10 S1 #1 4.939 -0.085 0.026 -0.110 -9.839 4.387 0.120 C2 #10 O4 #5 4.304 -0.044 0.012 -0.056 -16.912 3.776 0.066 C2 #10 N3 #8 3.987 -0.069 0.059 -0.128 -25.596 3.938 0.070 C2 #10 C1 #9 3.557 -0.006 0.278 -0.284 13.431 3.984 0.068 C3 #11 N1 #6 3.677 -0.053 0.165 -0.218 -17.704 3.938 0.070 C4 #12 S1 #1 5.273 -0.059 0.010 -0.069 -1.446 4.372 0.118 C4 #12 O1 #2 3.727 -0.068 0.079 -0.147 -2.615 3.771 0.068 C4 #12 O2 #3 2.891 0.699 1.413 -0.714 -2.944 3.747 0.067 C4 #12 O3 #4 3.688 -0.067 0.090 -0.157 -2.642 3.771 0.068 C4 #12 O4 #5 2.824 0.971 1.802 -0.831 -3.013 3.747 0.067 C4 #12 N1 #6 2.882 1.379 2.392 -1.013 -1.907 3.914 0.070 C4 #12 C1 #9 4.246 -0.058 0.028 -0.086 2.358 3.961 0.068 C5 #13 O2 #3 3.445 -0.039 0.191 -0.230 -3.303 3.747 0.067 C5 #13 N1 #6 3.492 -0.005 0.289 -0.294 -2.105 3.914 0.070 C5 #13 N2 #7 3.309 0.087 0.469 -0.382 -2.316 3.867 0.069 C5 #13 C3 #11 3.374 0.100 0.485 -0.385 3.195 3.961 0.068 C6 #14 N1 #6 4.556 -0.043 0.010 -0.053 -17.484 3.938 0.070 C6 #14 C2 #10 3.817 -0.063 0.117 -0.179 16.511 3.984 0.068 H1 #15 S1 #1 2.739 -0.023 0.060 -0.083 -12.556 2.912 0.028 H1 #15 C2 #10 2.541 0.353 0.708 -0.355 13.833 3.299 0.033 H1 #15 C4 #12 2.547 0.311 0.650 -0.338 2.886 3.276 0.033 H1 #15 C5 #13 3.101 -0.028 0.066 -0.095 2.379 3.276 0.033 H2 #16 N1 #6 2.463 -0.015 0.035 -0.049 -13.493 2.602 0.017 H2 #16 N2 #7 2.304 -0.004 0.066 -0.070 -26.723 2.561 0.018 H2 #16 C2 #10 3.553 -0.028 0.012 -0.040 13.264 3.299 0.033 H3 #17 S1 #1 2.770 -0.025 0.052 -0.077 -12.418 2.912 0.028 H4 #18 N2 #7 1.993 0.163 0.343 -0.179 -41.605 2.561 0.018 H4 #18 C2 #10 2.270 1.392 2.124 -0.732 20.884 3.299 0.033 H5 #19 O4 #5 2.649 0.182 0.472 -0.290 0.000 3.280 0.036 H5 #19 N1 #6 2.647 0.523 0.930 -0.407 0.000 3.563 0.030 H5 #19 N2 #7 2.761 0.223 0.507 -0.285 0.000 3.489 0.031 H5 #19 C3 #11 3.437 -0.023 0.055 -0.079 0.000 3.633 0.027 H5 #19 C6 #14 2.707 0.465 0.834 -0.368 0.000 3.633 0.027 H5 #19 H1 #15 2.017 0.523 0.868 -0.346 0.000 2.792 0.021 H6 #20 O2 #3 2.577 0.290 0.636 -0.346 0.000 3.280 0.036 H6 #20 O4 #5 2.906 0.003 0.163 -0.159 0.000 3.280 0.036 H6 #20 N1 #6 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030 H6 #20 N2 #7 3.341 -0.029 0.054 -0.083 0.000 3.489 0.031 H6 #20 C3 #11 2.645 0.622 1.050 -0.428 0.000 3.633 0.027 H6 #20 C6 #14 2.784 0.320 0.628 -0.308 0.000 3.633 0.027 H7 #21 O3 #4 2.674 0.191 0.481 -0.290 0.000 3.325 0.035 H7 #21 O4 #5 3.065 -0.028 0.085 -0.113 0.000 3.280 0.036 H7 #21 N1 #6 3.025 0.048 0.220 -0.172 0.000 3.563 0.030 H7 #21 N2 #7 3.093 0.002 0.139 -0.137 0.000 3.489 0.031 H7 #21 C2 #10 2.693 0.497 0.878 -0.381 0.000 3.633 0.027 H7 #21 C3 #11 3.772 -0.026 0.017 -0.043 0.000 3.633 0.027 H7 #21 H1 #15 2.700 -0.020 0.032 -0.053 0.000 2.792 0.021 H7 #21 H5 #19 2.577 0.015 0.124 -0.109 0.000 2.970 0.022 H7 #21 H6 #20 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #22 O2 #3 2.939 -0.006 0.142 -0.148 0.000 3.280 0.036 H8 #22 O3 #4 2.557 0.390 0.777 -0.387 0.000 3.325 0.035 H8 #22 O4 #5 3.169 -0.035 0.056 -0.091 0.000 3.280 0.036 H8 #22 N2 #7 3.721 -0.027 0.014 -0.041 0.000 3.489 0.031 H8 #22 C2 #10 2.766 0.350 0.672 -0.321 0.000 3.633 0.027 H8 #22 C3 #11 3.155 0.019 0.156 -0.137 0.000 3.633 0.027 H8 #22 H5 #19 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #22 H6 #20 2.469 0.060 0.204 -0.143 0.000 2.970 0.022 H9 #23 O4 #5 2.224 -0.009 0.061 -0.070 -31.208 2.443 0.019 H9 #23 C5 #13 3.183 -0.032 0.048 -0.080 2.349 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2,3-TRIAZINE (AT 100 DEG.K) 981051407 New Structure Name/Conformational Index: CILWUP11 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD N2 #2 NPYD N3 #3 NPYD C2 #4 CB C3 #5 CB C1 #6 CB H1 #7 HC H2 #8 HC H3 #9 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 N2 #2 38 N3 #3 38 C2 #4 37 C3 #5 37 C1 #6 37 H1 #7 5 H2 #8 5 H3 #9 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C2 #4 0.000 C3 #5 0.000 C1 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.310 N2 #2 0.000 N3 #3 -0.310 C2 #4 -0.150 C3 #5 0.160 C1 #6 0.160 H1 #7 0.150 H2 #8 0.150 H3 #9 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.68501 Bond Stretching 2.82724 Angle Bending 3.94057 Out-of-Plane Bending 0.00000 Stretch-Bend -2.42835 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 16.85993 vdW Attraction -6.11261 Net vdW 10.74732 Electrostatic -14.40178 RMS gradient = 2.81E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 38 38 0 1.310 1.246 0.064 1.306 5.002 N1 #1 C3 #5 38 37 0 1.346 1.333 0.013 0.066 5.737 N2 #2 N3 #3 38 38 0 1.310 1.246 0.064 1.309 5.002 N3 #3 C1 #6 38 37 0 1.346 1.333 0.013 0.066 5.737 C2 #4 C3 #5 37 37 0 1.365 1.374 -0.009 0.034 5.573 C2 #4 C1 #6 37 37 0 1.365 1.374 -0.009 0.035 5.573 C2 #4 H2 #8 37 5 0 1.079 1.084 -0.005 0.009 5.306 C3 #5 H3 #9 37 5 0 1.084 1.084 0.000 0.000 5.306 C1 #6 H1 #7 37 5 0 1.084 1.084 0.000 0.000 5.306 TOTAL BOND STRAIN ENERGY = 2.8272 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 38 38 37 0 118.993 112.016 6.977 1.309 1.289 N1 N2 #2 N3 38 38 38 0 121.990 118.516 3.474 0.347 1.343 N2 N3 #3 C1 38 38 37 0 118.991 112.016 6.975 1.308 1.289 C3 C2 #4 C1 37 37 37 0 114.150 119.977 -5.827 0.518 0.669 C3 C2 #4 H2 37 37 5 0 122.925 120.571 2.354 0.067 0.563 C1 C2 #4 H2 37 37 5 0 122.925 120.571 2.354 0.067 0.563 N1 C3 #5 C2 38 37 37 0 122.937 126.139 -3.202 0.137 0.596 N1 C3 #5 H3 38 37 5 0 115.141 115.588 -0.447 0.003 0.693 C2 C3 #5 H3 37 37 5 0 121.922 120.571 1.351 0.022 0.563 N3 C1 #6 C2 38 37 37 0 122.939 126.139 -3.200 0.137 0.596 N3 C1 #6 H1 38 37 5 0 115.139 115.588 -0.449 0.003 0.693 C2 C1 #6 H1 37 37 5 0 121.923 120.571 1.352 0.022 0.563 TOTAL ANGLE STRAIN ENERGY = 3.9406 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 38 38 37 0 118.993 6.977 0.064 -1.271 -1.130 C3 N1 #1 N2 37 38 38 0 118.993 6.977 0.013 -0.037 -0.164 N1 N2 #2 N3 38 38 38 0 121.990 3.474 0.064 0.168 0.300 N3 N2 #2 N1 38 38 38 0 121.990 3.474 0.064 0.168 0.300 N2 N3 #3 C1 38 38 37 0 118.991 6.975 0.064 -1.272 -1.130 C1 N3 #3 N2 37 38 38 0 118.991 6.975 0.013 -0.037 -0.164 C3 C2 #4 C1 37 37 37 0 114.150 -5.827 -0.009 -0.055 -0.411 C1 C2 #4 C3 37 37 37 0 114.150 -5.827 -0.009 -0.056 -0.411 C3 C2 #4 H2 37 37 5 0 122.925 2.354 -0.009 -0.014 0.250 H2 C2 #4 C3 5 37 37 0 122.925 2.354 -0.005 -0.008 0.279 C1 C2 #4 H2 37 37 5 0 122.925 2.354 -0.009 -0.014 0.250 H2 C2 #4 C1 5 37 37 0 122.925 2.354 -0.005 -0.008 0.279 N1 C3 #5 C2 38 37 37 0 122.937 -3.202 0.013 0.048 -0.466 C2 C3 #5 N1 37 37 38 0 122.937 -3.202 -0.009 -0.031 -0.424 N1 C3 #5 H3 38 37 5 0 115.141 -0.447 0.013 -0.006 0.389 H3 C3 #5 N1 5 37 38 0 115.141 -0.447 0.000 0.000 0.267 C2 C3 #5 H3 37 37 5 0 121.922 1.351 -0.009 -0.008 0.250 H3 C3 #5 C2 5 37 37 0 121.922 1.351 0.000 0.000 0.279 N3 C1 #6 C2 38 37 37 0 122.939 -3.200 0.013 0.048 -0.466 C2 C1 #6 N3 37 37 38 0 122.939 -3.200 -0.009 -0.031 -0.424 N3 C1 #6 H1 38 37 5 0 115.139 -0.449 0.013 -0.006 0.389 H1 C1 #6 N3 5 37 38 0 115.139 -0.449 0.000 0.000 0.267 C2 C1 #6 H1 37 37 5 0 121.923 1.352 -0.009 -0.008 0.250 H1 C1 #6 C2 5 37 37 0 121.923 1.352 0.000 0.000 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -2.4283 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 C2 C1 H2 #8 37 37 37 5 0.000 0.000 0.015 C3 C2 H2 C1 #6 37 37 5 37 0.000 0.000 0.015 C1 C2 H2 C3 #5 37 37 5 37 0.000 0.000 0.015 N1 C3 C2 H3 #9 38 37 37 5 0.000 0.000 0.046 N1 C3 H3 C2 #4 38 37 5 37 0.000 0.000 0.046 C2 C3 H3 N1 #1 37 37 5 38 0.000 0.000 0.046 N3 C1 C2 H1 #7 38 37 37 5 0.000 0.000 0.046 N3 C1 H1 C2 #4 38 37 5 37 0.000 0.000 0.046 C2 C1 H1 N3 #3 37 37 5 38 0.000 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 C1 38 38 38 37 0 0.007 0.000 0.000 7.000 0.000 N1 C3 #5 C2 #4 C1 38 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 N1 C3 #5 C2 #4 H2 38 37 37 5 0 179.997 0.000 0.000 7.000 0.000 N2 N1 #1 C3 #5 C2 38 38 37 37 0 0.004 0.000 0.000 7.000 0.000 N2 N1 #1 C3 #5 H3 38 38 37 5 0 179.997 0.000 0.000 7.000 0.000 N2 N3 #3 C1 #6 C2 38 38 37 37 0 -0.009 0.000 0.000 7.000 0.000 N2 N3 #3 C1 #6 H1 38 38 37 5 0 -180.000 0.000 0.000 7.000 0.000 N3 N2 #2 N1 #1 C3 38 38 38 37 0 -0.004 0.000 0.000 7.000 0.000 N3 C1 #6 C2 #4 C3 38 37 37 37 0 0.008 0.000 0.000 7.000 0.000 N3 C1 #6 C2 #4 H2 38 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #6 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 H3 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 H1 C1 #6 C2 #4 H2 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H2 C2 #4 C3 #5 H3 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -3.654 10.747 16.860 -6.113 -14.402 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N2 #2 2.723 3.059 4.609 -1.550 0.000 3.995 0.065 C3 #5 N3 #3 2.657 3.894 5.703 -1.809 -4.563 3.995 0.065 C1 #6 N1 #1 2.657 3.894 5.703 -1.809 -4.563 3.995 0.065 H1 #7 N1 #1 3.738 -0.026 0.011 -0.038 -4.076 3.450 0.032 H1 #7 N2 #2 3.238 -0.026 0.071 -0.097 0.000 3.450 0.032 H1 #7 C3 #5 3.305 0.014 0.135 -0.121 1.782 3.793 0.025 H2 #8 N1 #1 3.368 -0.031 0.043 -0.075 -3.389 3.450 0.032 H2 #8 N3 #3 3.368 -0.031 0.043 -0.075 -3.389 3.450 0.032 H2 #8 H1 #7 2.525 0.034 0.158 -0.124 2.177 2.970 0.022 H3 #9 N2 #2 3.238 -0.026 0.071 -0.097 0.000 3.450 0.032 H3 #9 N3 #3 3.738 -0.026 0.011 -0.038 -4.076 3.450 0.032 H3 #9 C1 #6 3.305 0.014 0.135 -0.121 1.782 3.793 0.025 H3 #9 H2 #8 2.525 0.034 0.158 -0.124 2.177 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (E)-DL-1-BENZAMIDO-1-METHOXYCARBONYL-2-CHLOROCYCLOPROPANE 981051407 New Structure Name/Conformational Index: CIMRUL10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL O1 #2 O=CN O2 #3 O=CO O3 #4 OC=O N1 #5 NC=O C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R C4 #9 C=ON C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 COO C12 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HNCO H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 O1 #2 7 O2 #3 7 O3 #4 6 N1 #5 10 C1 #6 22 C2 #7 22 C3 #8 22 C4 #9 3 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 3 C12 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 28 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.227 O1 #2 -0.570 O2 #3 -0.570 O3 #4 -0.430 N1 #5 -0.579 C1 #6 0.149 C2 #7 0.127 C3 #8 -0.200 C4 #9 0.544 C5 #10 0.086 C6 #11 -0.150 C7 #12 -0.150 C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 C11 #16 0.720 C12 #17 0.280 H1 #18 0.100 H2 #19 0.100 H3 #20 0.100 H4 #21 0.370 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 H8 #25 0.150 H9 #26 0.150 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.87556 Bond Stretching 3.34060 Angle Bending 4.32304 Out-of-Plane Bending -0.85294 Stretch-Bend -0.42337 Bond Torsion Rotatable Bonds 5.58339 Ring Bonds 4.98956 Total Torsion 10.57295 Nonbonded vdW Repulsion 54.19812 vdW Attraction -29.49764 Net vdW 24.70048 Electrostatic -1.78520 RMS gradient = 3.23E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C2 #7 12 22 0 1.742 1.750 -0.008 0.014 3.056 O1 #2 C4 #9 7 3 0 1.225 1.222 0.003 0.009 12.950 O2 #3 C11 #16 7 3 0 1.223 1.222 0.001 0.001 12.950 O3 #4 C11 #16 6 3 0 1.366 1.355 0.011 0.046 5.801 O3 #4 C12 #17 6 1 0 1.427 1.418 0.009 0.030 5.047 N1 #5 C1 #6 10 22 0 1.462 1.418 0.044 0.641 4.970 N1 #5 C4 #9 10 3 0 1.382 1.369 0.013 0.072 5.829 N1 #5 H4 #21 10 28 0 1.014 1.015 -0.001 0.000 6.663 C1 #6 C2 #7 22 22 0 1.521 1.499 0.022 0.137 3.969 C1 #6 C3 #8 22 22 0 1.524 1.499 0.025 0.172 3.969 C1 #6 C11 #16 22 3 0 1.509 1.465 0.044 0.588 4.593 C2 #7 C3 #8 22 22 0 1.490 1.499 -0.009 0.021 3.969 C2 #7 H3 #20 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #8 H1 #18 22 5 0 1.083 1.082 0.001 0.001 5.191 C3 #8 H2 #19 22 5 0 1.085 1.082 0.003 0.003 5.191 C4 #9 C5 #10 3 37 1 1.489 1.457 0.032 0.310 4.488 C5 #10 C6 #11 37 37 0 1.401 1.374 0.027 0.269 5.573 C5 #10 C10 #15 37 37 0 1.401 1.374 0.027 0.286 5.573 C6 #11 C7 #12 37 37 0 1.396 1.374 0.022 0.182 5.573 C6 #11 H5 #22 37 5 0 1.089 1.084 0.005 0.008 5.306 C7 #12 C8 #13 37 37 0 1.394 1.374 0.020 0.158 5.573 C7 #12 H6 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #13 C9 #14 37 37 0 1.395 1.374 0.021 0.170 5.573 C8 #13 H7 #24 37 5 0 1.088 1.084 0.004 0.005 5.306 C9 #14 C10 #15 37 37 0 1.397 1.374 0.023 0.204 5.573 C9 #14 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306 C10 #15 H9 #26 37 5 0 1.086 1.084 0.002 0.001 5.306 C12 #17 H10 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #17 H11 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C12 #17 H12 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.3406 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C11 O3 #4 C12 3 6 1 0 113.364 108.055 5.309 0.549 0.923 C1 N1 #5 C4 22 10 3 0 120.680 120.929 -0.249 0.001 0.975 C1 N1 #5 H4 22 10 28 0 115.303 119.583 -4.280 0.250 0.605 C4 N1 #5 H4 3 10 28 0 117.211 120.277 -3.066 0.121 0.575 N1 C1 #6 C2 10 22 22 0 116.843 121.411 -4.568 0.432 0.916 N1 C1 #6 C3 10 22 22 0 118.981 121.411 -2.430 0.121 0.916 N1 C1 #6 C11 10 22 3 0 114.969 117.750 -2.781 0.171 0.987 C2 C1 #6 C3 22 22 22 3 58.600 60.000 -1.400 0.007 0.171 C2 C1 #6 C11 22 22 3 0 117.835 119.252 -1.417 0.038 0.861 C3 C1 #6 C11 22 22 3 0 118.093 119.252 -1.159 0.026 0.861 CL1 C2 #7 C1 12 22 22 0 122.030 117.971 4.059 0.325 0.925 CL1 C2 #7 C3 12 22 22 0 119.844 117.971 1.873 0.070 0.925 CL1 C2 #7 H3 12 22 5 0 110.085 109.865 0.220 0.001 0.620 C1 C2 #7 C3 22 22 22 3 60.792 60.000 0.792 0.002 0.171 C1 C2 #7 H3 22 22 5 0 118.682 117.875 0.807 0.008 0.583 C3 C2 #7 H3 22 22 5 0 117.806 117.875 -0.069 0.000 0.583 C1 C3 #8 C2 22 22 22 3 60.608 60.000 0.608 0.001 0.171 C1 C3 #8 H1 22 22 5 0 117.820 117.875 -0.055 0.000 0.583 C1 C3 #8 H2 22 22 5 0 117.922 117.875 0.047 0.000 0.583 C2 C3 #8 H1 22 22 5 0 118.450 117.875 0.575 0.004 0.583 C2 C3 #8 H2 22 22 5 0 119.075 117.875 1.200 0.018 0.583 H1 C3 #8 H2 5 22 5 0 113.326 114.938 -1.612 0.014 0.242 O1 C4 #9 N1 7 3 10 0 123.554 127.152 -3.598 0.264 0.907 O1 C4 #9 C5 7 3 37 1 120.293 119.968 0.325 0.002 0.734 N1 C4 #9 C5 10 3 37 1 116.130 112.495 3.635 0.311 1.101 C4 C5 #10 C6 3 37 37 1 118.307 114.475 3.832 0.250 0.798 C4 C5 #10 C10 3 37 37 1 122.049 114.475 7.574 0.951 0.798 C6 C5 #10 C10 37 37 37 0 119.635 119.977 -0.342 0.002 0.669 C5 C6 #11 C7 37 37 37 0 120.193 119.977 0.216 0.001 0.669 C5 C6 #11 H5 37 37 5 0 120.194 120.571 -0.377 0.002 0.563 C7 C6 #11 H5 37 37 5 0 119.613 120.571 -0.958 0.011 0.563 C6 C7 #12 C8 37 37 37 0 119.978 119.977 0.001 0.000 0.669 C6 C7 #12 H6 37 37 5 0 119.907 120.571 -0.664 0.005 0.563 C8 C7 #12 H6 37 37 5 0 120.114 120.571 -0.457 0.003 0.563 C7 C8 #13 C9 37 37 37 0 120.110 119.977 0.133 0.000 0.669 C7 C8 #13 H7 37 37 5 0 119.881 120.571 -0.690 0.006 0.563 C9 C8 #13 H7 37 37 5 0 120.006 120.571 -0.565 0.004 0.563 C8 C9 #14 C10 37 37 37 0 120.127 119.977 0.150 0.000 0.669 C8 C9 #14 H8 37 37 5 0 119.786 120.571 -0.785 0.008 0.563 C10 C9 #14 H8 37 37 5 0 120.083 120.571 -0.488 0.003 0.563 C5 C10 #15 C9 37 37 37 0 119.945 119.977 -0.032 0.000 0.669 C5 C10 #15 H9 37 37 5 0 121.362 120.571 0.791 0.008 0.563 C9 C10 #15 H9 37 37 5 0 118.669 120.571 -1.902 0.045 0.563 O2 C11 #16 O3 7 3 6 0 125.710 124.425 1.285 0.041 1.155 O2 C11 #16 C1 7 3 22 0 123.466 121.851 1.615 0.062 1.093 O3 C11 #16 C1 6 3 22 0 110.820 110.826 -0.006 0.000 1.276 O3 C12 #17 H10 6 1 5 0 110.545 108.577 1.968 0.065 0.781 O3 C12 #17 H11 6 1 5 0 108.030 108.577 -0.547 0.005 0.781 O3 C12 #17 H12 6 1 5 0 110.548 108.577 1.971 0.066 0.781 H10 C12 #17 H11 5 1 5 0 108.396 108.836 -0.440 0.002 0.516 H10 C12 #17 H12 5 1 5 0 110.825 108.836 1.989 0.044 0.516 H11 C12 #17 H12 5 1 5 0 108.402 108.836 -0.434 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 4.3230 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C11 O3 #4 C12 3 6 1 0 113.364 5.309 0.011 0.035 0.252 C12 O3 #4 C11 1 6 3 0 113.364 5.309 0.009 -0.019 -0.153 C1 N1 #5 C4 22 10 3 0 120.680 -0.249 0.044 -0.008 0.300 C4 N1 #5 C1 3 10 22 0 120.680 -0.249 0.013 -0.002 0.300 C1 N1 #5 H4 22 10 28 0 115.303 -4.280 0.044 -0.143 0.300 H4 N1 #5 C1 28 10 22 0 115.303 -4.280 -0.001 0.001 0.100 C4 N1 #5 H4 3 10 28 0 117.211 -3.066 0.013 -0.014 0.137 H4 N1 #5 C4 28 10 3 0 117.211 -3.066 -0.001 0.000 0.066 N1 C1 #6 C2 10 22 22 0 116.843 -4.568 0.044 -0.152 0.300 C2 C1 #6 N1 22 22 10 0 116.843 -4.568 0.022 -0.077 0.300 N1 C1 #6 C3 10 22 22 0 118.981 -2.430 0.044 -0.081 0.300 C3 C1 #6 N1 22 22 10 0 118.981 -2.430 0.025 -0.046 0.300 N1 C1 #6 C11 10 22 3 0 114.969 -2.781 0.044 -0.093 0.300 C11 C1 #6 N1 3 22 10 0 114.969 -2.781 0.044 -0.092 0.300 C2 C1 #6 C11 22 22 3 0 117.835 -1.417 0.022 -0.024 0.300 C11 C1 #6 C2 3 22 22 0 117.835 -1.417 0.044 -0.047 0.300 C3 C1 #6 C11 22 22 3 0 118.093 -1.159 0.025 -0.022 0.300 C11 C1 #6 C3 3 22 22 0 118.093 -1.159 0.044 -0.038 0.300 CL1 C2 #7 C1 12 22 22 0 122.030 4.059 -0.008 -0.040 0.500 C1 C2 #7 CL1 22 22 12 0 122.030 4.059 0.022 0.069 0.300 CL1 C2 #7 C3 12 22 22 0 119.844 1.873 -0.008 -0.019 0.500 C3 C2 #7 CL1 22 22 12 0 119.844 1.873 -0.009 -0.012 0.300 CL1 C2 #7 H3 12 22 5 0 110.085 0.220 -0.008 -0.002 0.350 H3 C2 #7 CL1 5 22 12 0 110.085 0.220 0.000 0.000 0.050 C1 C2 #7 H3 22 22 5 0 118.682 0.807 0.022 0.005 0.108 H3 C2 #7 C1 5 22 22 0 118.682 0.807 0.000 0.000 0.181 C3 C2 #7 H3 22 22 5 0 117.806 -0.069 -0.009 0.000 0.108 H3 C2 #7 C3 5 22 22 0 117.806 -0.069 0.000 0.000 0.181 C1 C3 #8 H1 22 22 5 0 117.820 -0.055 0.025 0.000 0.108 H1 C3 #8 C1 5 22 22 0 117.820 -0.055 0.001 0.000 0.181 C1 C3 #8 H2 22 22 5 0 117.922 0.047 0.025 0.000 0.108 H2 C3 #8 C1 5 22 22 0 117.922 0.047 0.003 0.000 0.181 C2 C3 #8 H1 22 22 5 0 118.450 0.575 -0.009 -0.001 0.108 H1 C3 #8 C2 5 22 22 0 118.450 0.575 0.001 0.000 0.181 C2 C3 #8 H2 22 22 5 0 119.075 1.200 -0.009 -0.003 0.108 H2 C3 #8 C2 5 22 22 0 119.075 1.200 0.003 0.001 0.181 H1 C3 #8 H2 5 22 5 0 113.326 -1.612 0.001 -0.001 0.254 H2 C3 #8 H1 5 22 5 0 113.326 -1.612 0.003 -0.003 0.254 O1 C4 #9 N1 7 3 10 0 123.554 -3.598 0.003 -0.021 0.771 N1 C4 #9 O1 10 3 7 0 123.554 -3.598 0.013 -0.042 0.353 O1 C4 #9 C5 7 3 37 2 120.293 0.325 0.003 0.002 0.707 C5 C4 #9 O1 37 3 7 2 120.293 0.325 0.032 0.000 0.007 N1 C4 #9 C5 10 3 37 2 116.130 3.635 0.013 0.036 0.300 C5 C4 #9 N1 37 3 10 2 116.130 3.635 0.032 0.088 0.300 C4 C5 #10 C6 3 37 37 1 118.307 3.832 0.032 0.055 0.179 C6 C5 #10 C4 37 37 3 1 118.307 3.832 0.027 0.056 0.217 C4 C5 #10 C10 3 37 37 1 122.049 7.574 0.032 0.109 0.179 C10 C5 #10 C4 37 37 3 1 122.049 7.574 0.027 0.113 0.217 C6 C5 #10 C10 37 37 37 0 119.635 -0.342 0.027 0.009 -0.411 C10 C5 #10 C6 37 37 37 0 119.635 -0.342 0.027 0.010 -0.411 C5 C6 #11 C7 37 37 37 0 120.193 0.216 0.027 -0.006 -0.411 C7 C6 #11 C5 37 37 37 0 120.193 0.216 0.022 -0.005 -0.411 C5 C6 #11 H5 37 37 5 0 120.194 -0.377 0.027 -0.006 0.250 H5 C6 #11 C5 5 37 37 0 120.194 -0.377 0.005 -0.001 0.279 C7 C6 #11 H5 37 37 5 0 119.613 -0.958 0.022 -0.013 0.250 H5 C6 #11 C7 5 37 37 0 119.613 -0.958 0.005 -0.003 0.279 C6 C7 #12 C8 37 37 37 0 119.978 0.001 0.022 0.000 -0.411 C8 C7 #12 C6 37 37 37 0 119.978 0.001 0.020 0.000 -0.411 C6 C7 #12 H6 37 37 5 0 119.907 -0.664 0.022 -0.009 0.250 H6 C7 #12 C6 5 37 37 0 119.907 -0.664 0.003 -0.002 0.279 C8 C7 #12 H6 37 37 5 0 120.114 -0.457 0.020 -0.006 0.250 H6 C7 #12 C8 5 37 37 0 120.114 -0.457 0.003 -0.001 0.279 C7 C8 #13 C9 37 37 37 0 120.110 0.133 0.020 -0.003 -0.411 C9 C8 #13 C7 37 37 37 0 120.110 0.133 0.021 -0.003 -0.411 C7 C8 #13 H7 37 37 5 0 119.881 -0.690 0.020 -0.009 0.250 H7 C8 #13 C7 5 37 37 0 119.881 -0.690 0.004 -0.002 0.279 C9 C8 #13 H7 37 37 5 0 120.006 -0.565 0.021 -0.007 0.250 H7 C8 #13 C9 5 37 37 0 120.006 -0.565 0.004 -0.001 0.279 C8 C9 #14 C10 37 37 37 0 120.127 0.150 0.021 -0.003 -0.411 C10 C9 #14 C8 37 37 37 0 120.127 0.150 0.023 -0.004 -0.411 C8 C9 #14 H8 37 37 5 0 119.786 -0.785 0.021 -0.010 0.250 H8 C9 #14 C8 5 37 37 0 119.786 -0.785 0.004 -0.002 0.279 C10 C9 #14 H8 37 37 5 0 120.083 -0.488 0.023 -0.007 0.250 H8 C9 #14 C10 5 37 37 0 120.083 -0.488 0.004 -0.001 0.279 C5 C10 #15 C9 37 37 37 0 119.945 -0.032 0.027 0.001 -0.411 C9 C10 #15 C5 37 37 37 0 119.945 -0.032 0.023 0.001 -0.411 C5 C10 #15 H9 37 37 5 0 121.362 0.791 0.027 0.014 0.250 H9 C10 #15 C5 5 37 37 0 121.362 0.791 0.002 0.001 0.279 C9 C10 #15 H9 37 37 5 0 118.669 -1.902 0.023 -0.028 0.250 H9 C10 #15 C9 5 37 37 0 118.669 -1.902 0.002 -0.003 0.279 O2 C11 #16 O3 7 3 6 0 125.710 1.285 0.001 0.002 0.578 O3 C11 #16 O2 6 3 7 0 125.710 1.285 0.011 0.017 0.494 O2 C11 #16 C1 7 3 22 0 123.466 1.615 0.001 0.001 0.300 C1 C11 #16 O2 22 3 7 0 123.466 1.615 0.044 0.054 0.300 O3 C11 #16 C1 6 3 22 0 110.820 -0.006 0.011 0.000 0.300 C1 C11 #16 O3 22 3 6 0 110.820 -0.006 0.044 0.000 0.300 O3 C12 #17 H10 6 1 5 0 110.545 1.968 0.009 0.020 0.436 H10 C12 #17 O3 5 1 6 0 110.545 1.968 0.002 0.000 0.013 O3 C12 #17 H11 6 1 5 0 108.030 -0.547 0.009 -0.006 0.436 H11 C12 #17 O3 5 1 6 0 108.030 -0.547 0.001 0.000 0.013 O3 C12 #17 H12 6 1 5 0 110.548 1.971 0.009 0.020 0.436 H12 C12 #17 O3 5 1 6 0 110.548 1.971 0.002 0.000 0.013 H10 C12 #17 H11 5 1 5 0 108.396 -0.440 0.002 0.000 0.115 H11 C12 #17 H10 5 1 5 0 108.396 -0.440 0.001 0.000 0.115 H10 C12 #17 H12 5 1 5 0 110.825 1.989 0.002 0.001 0.115 H12 C12 #17 H10 5 1 5 0 110.825 1.989 0.002 0.001 0.115 H11 C12 #17 H12 5 1 5 0 108.402 -0.434 0.001 0.000 0.115 H12 C12 #17 H11 5 1 5 0 108.402 -0.434 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4234 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 H4 #21 22 10 3 28 -26.613 -0.311 -0.020 C1 N1 H4 C4 #9 22 10 28 3 25.223 -0.279 -0.020 C4 N1 H4 C1 #6 3 10 28 22 -25.671 -0.289 -0.020 O1 C4 N1 C5 #10 7 3 10 37 1.560 0.006 0.116 O1 C4 C5 N1 #5 7 3 37 10 -1.505 0.006 0.116 N1 C4 C5 O1 #2 10 3 37 7 1.448 0.005 0.116 C4 C5 C6 C10 #15 3 37 37 37 0.906 0.000 0.027 C4 C5 C10 C6 #11 3 37 37 37 -0.941 0.001 0.027 C6 C5 C10 C4 #9 37 37 37 3 0.918 0.000 0.027 C5 C6 C7 H5 #22 37 37 37 5 0.066 0.000 0.015 C5 C6 H5 C7 #12 37 37 5 37 -0.066 0.000 0.015 C7 C6 H5 C5 #10 37 37 5 37 0.065 0.000 0.015 C6 C7 C8 H6 #23 37 37 37 5 -0.242 0.000 0.015 C6 C7 H6 C8 #13 37 37 5 37 0.241 0.000 0.015 C8 C7 H6 C6 #11 37 37 5 37 -0.242 0.000 0.015 C7 C8 C9 H7 #24 37 37 37 5 -0.567 0.000 0.015 C7 C8 H7 C9 #14 37 37 5 37 0.566 0.000 0.015 C9 C8 H7 C7 #12 37 37 5 37 -0.566 0.000 0.015 C8 C9 C10 H8 #25 37 37 37 5 -0.576 0.000 0.015 C8 C9 H8 C10 #15 37 37 5 37 0.574 0.000 0.015 C10 C9 H8 C8 #13 37 37 5 37 -0.575 0.000 0.015 C5 C10 C9 H9 #26 37 37 37 5 1.532 0.001 0.015 C5 C10 H9 C9 #14 37 37 5 37 -1.555 0.001 0.015 C9 C10 H9 C5 #10 37 37 5 37 1.513 0.001 0.015 O2 C11 O3 C1 #6 7 3 6 22 -0.691 0.001 0.130 O2 C11 C1 O3 #4 7 3 22 6 0.672 0.001 0.130 O3 C11 C1 O2 #3 6 3 22 7 -0.600 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8529 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C2 #7 C1 #6 N1 12 22 22 10 0 142.066 0.166 0.000 0.000 0.236 CL1 C2 #7 C1 #6 C3 12 22 22 22 0 -108.830 0.216 0.000 0.000 0.236 CL1 C2 #7 C1 #6 C11 12 22 22 3 0 -1.277 0.236 0.000 0.000 0.236 CL1 C2 #7 C3 #8 C1 12 22 22 22 0 112.320 0.227 0.000 0.000 0.236 CL1 C2 #7 C3 #8 H1 12 22 22 5 0 -139.981 0.177 0.000 0.000 0.236 CL1 C2 #7 C3 #8 H2 12 22 22 5 0 4.758 0.232 0.000 0.000 0.236 O1 C4 #9 N1 #5 C1 7 3 10 22 0 -8.893 0.143 0.000 6.000 0.000 O1 C4 #9 N1 #5 H4 7 3 10 28 0 -158.647 0.581 1.435 4.975 -0.454 O1 C4 #9 C5 #10 C6 7 3 37 37 1 25.373 0.414 0.000 2.256 0.000 O1 C4 #9 C5 #10 C10 7 3 37 37 1 -153.558 0.447 0.000 2.256 0.000 O2 C11 #16 O3 #4 C12 7 3 6 1 0 -0.023 -0.253 0.682 7.184 -0.935 O2 C11 #16 C1 #6 N1 7 3 22 10 0 133.186 0.567 0.000 0.400 0.400 O2 C11 #16 C1 #6 C2 7 3 22 22 0 -82.801 0.520 0.000 0.400 0.400 O2 C11 #16 C1 #6 C3 7 3 22 22 0 -15.508 0.366 0.000 0.400 0.400 O3 C11 #16 C1 #6 N1 6 3 22 10 0 -47.533 0.000 0.000 0.000 0.000 O3 C11 #16 C1 #6 C2 6 3 22 22 0 96.479 0.000 0.000 0.000 0.000 O3 C11 #16 C1 #6 C3 6 3 22 22 0 163.773 0.000 0.000 0.000 0.000 N1 C1 #6 C2 #7 C3 10 22 22 22 0 -109.104 0.217 0.000 0.000 0.236 N1 C1 #6 C2 #7 H3 10 22 22 5 0 -1.446 0.236 0.000 0.000 0.236 N1 C1 #6 C3 #8 C2 10 22 22 22 0 105.466 0.203 0.000 0.000 0.236 N1 C1 #6 C3 #8 H1 10 22 22 5 0 -3.256 0.234 0.000 0.000 0.236 N1 C1 #6 C3 #8 H2 10 22 22 5 0 -145.102 0.148 0.000 0.000 0.236 N1 C4 #9 C5 #10 C6 10 3 37 37 1 -152.950 0.517 0.000 2.500 0.000 N1 C4 #9 C5 #10 C10 10 3 37 37 1 28.119 0.555 0.000 2.500 0.000 C1 N1 #5 C4 #9 C5 22 10 3 37 2 169.370 0.204 0.000 6.000 0.000 C1 C2 #7 C3 #8 H1 22 22 22 5 0 107.699 0.212 0.000 0.000 0.236 C1 C2 #7 C3 #8 H2 22 22 22 5 0 -107.562 0.212 0.000 0.000 0.236 C1 C3 #8 C2 #7 H3 22 22 22 5 0 -109.075 0.217 0.000 0.000 0.236 C1 C11 #16 O3 #4 C12 22 3 6 1 0 -179.284 0.001 0.000 5.500 0.000 C2 C1 #6 N1 #5 C4 22 22 10 3 0 135.125 0.000 0.000 0.000 0.000 C2 C1 #6 N1 #5 H4 22 22 10 28 0 -74.578 0.000 0.000 0.000 0.000 C2 C1 #6 C3 #8 H1 22 22 22 5 0 -108.722 0.216 0.000 0.000 0.236 C2 C1 #6 C3 #8 H2 22 22 22 5 0 109.432 0.218 0.000 0.000 0.236 C2 C3 #8 C1 #6 C11 22 22 22 3 0 -107.114 0.210 0.000 0.000 0.236 C3 C1 #6 N1 #5 C4 22 22 10 3 0 67.906 0.000 0.000 0.000 0.000 C3 C1 #6 N1 #5 H4 22 22 10 28 0 -141.797 0.000 0.000 0.000 0.000 C3 C1 #6 C2 #7 H3 22 22 22 5 0 107.658 0.212 0.000 0.000 0.236 C3 C2 #7 C1 #6 C11 22 22 22 3 0 107.553 0.212 0.000 0.000 0.236 C4 N1 #5 C1 #6 C11 3 10 22 3 0 -80.493 0.000 0.000 0.000 0.000 C4 C5 #10 C6 #11 C7 3 37 37 37 0 179.833 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H5 3 37 37 5 0 -0.092 0.000 0.000 7.000 0.000 C4 C5 #10 C10 #15 C9 3 37 37 37 0 -179.918 0.000 0.000 7.000 0.000 C4 C5 #10 C10 #15 H9 3 37 37 5 0 1.876 0.008 0.000 7.000 0.000 C5 C4 #9 N1 #5 H4 37 3 10 28 2 19.616 0.676 0.000 6.000 0.000 C5 C6 #11 C7 #12 C8 37 37 37 37 0 0.443 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 H6 37 37 37 5 0 -179.836 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 C8 37 37 37 37 0 -0.356 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 H8 37 37 37 5 0 -179.691 0.000 0.000 7.000 0.000 C6 C5 #10 C10 #15 C9 37 37 37 37 0 1.165 0.003 0.000 7.000 0.000 C6 C5 #10 C10 #15 H9 37 37 37 5 0 -177.041 0.019 0.000 7.000 0.000 C6 C7 #12 C8 #13 C9 37 37 37 37 0 0.374 0.000 0.000 7.000 0.000 C6 C7 #12 C8 #13 H7 37 37 37 5 0 179.720 0.000 0.000 7.000 0.000 C7 C6 #11 C5 #10 C10 37 37 37 37 0 -1.210 0.003 0.000 7.000 0.000 C7 C8 #13 C9 #14 C10 37 37 37 37 0 -0.417 0.000 0.000 7.000 0.000 C7 C8 #13 C9 #14 H8 37 37 37 5 0 178.920 0.002 0.000 7.000 0.000 C8 C7 #12 C6 #11 H5 37 37 37 5 0 -179.633 0.000 0.000 7.000 0.000 C8 C9 #14 C10 #15 H9 37 37 37 5 0 177.897 0.009 0.000 7.000 0.000 C9 C8 #13 C7 #12 H6 37 37 37 5 0 -179.347 0.001 0.000 7.000 0.000 C10 C5 #10 C6 #11 H5 37 37 37 5 0 178.866 0.003 0.000 7.000 0.000 C10 C9 #14 C8 #13 H7 37 37 37 5 0 -179.762 0.000 0.000 7.000 0.000 C11 O3 #4 C12 #17 H10 3 6 1 5 0 61.543 0.422 0.572 0.000 -0.304 C11 O3 #4 C12 #17 H11 3 6 1 5 0 179.994 0.000 0.572 0.000 -0.304 C11 O3 #4 C12 #17 H12 3 6 1 5 0 -61.545 0.422 0.572 0.000 -0.304 C11 C1 #6 N1 #5 H4 3 22 10 28 0 69.804 0.000 0.000 0.000 0.000 C11 C1 #6 C2 #7 H3 3 22 22 5 0 -144.789 0.150 0.000 0.000 0.236 C11 C1 #6 C3 #8 H1 3 22 22 5 0 144.165 0.153 0.000 0.000 0.236 C11 C1 #6 C3 #8 H2 3 22 22 5 0 2.319 0.235 0.000 0.000 0.236 H1 C3 #8 C2 #7 H3 5 22 22 5 0 -1.377 0.236 0.000 0.000 0.236 H2 C3 #8 C2 #7 H3 5 22 22 5 0 143.363 0.158 0.000 0.000 0.236 H5 C6 #11 C7 #12 H6 5 37 37 5 0 0.089 0.000 0.000 7.000 0.000 H6 C7 #12 C8 #13 H7 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H7 C8 #13 C9 #14 H8 5 37 37 5 0 -0.425 0.000 0.000 7.000 0.000 H8 C9 #14 C10 #15 H9 5 37 37 5 0 -1.438 0.004 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 10.5730 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 28.499 24.700 54.198 -29.498 -1.785 5.583 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 CL1 #1 3.548 -0.082 0.352 -0.433 11.956 3.845 0.128 O2 #3 O1 #2 3.840 -0.060 0.022 -0.082 27.738 3.493 0.076 O3 #4 CL1 #1 3.722 -0.124 0.214 -0.338 8.605 3.866 0.132 N1 #5 CL1 #1 4.070 -0.137 0.110 -0.247 7.955 3.995 0.139 N1 #5 O2 #3 3.535 -0.062 0.132 -0.194 22.930 3.717 0.070 N1 #5 O3 #4 2.815 1.066 1.965 -0.900 21.645 3.742 0.071 C1 #6 O1 #2 2.821 1.076 1.943 -0.867 -7.368 3.776 0.066 C2 #7 O1 #2 4.078 -0.055 0.024 -0.079 -5.837 3.776 0.066 C2 #7 O2 #3 3.299 0.032 0.349 -0.316 -5.397 3.776 0.066 C2 #7 O3 #4 3.338 0.021 0.333 -0.312 -4.024 3.799 0.067 C3 #8 O1 #2 3.167 0.148 0.560 -0.412 11.768 3.776 0.066 C3 #8 O2 #3 2.936 0.616 1.286 -0.670 9.507 3.776 0.066 C3 #8 O3 #4 3.753 -0.067 0.078 -0.145 5.631 3.799 0.067 C4 #9 O2 #3 4.032 -0.057 0.028 -0.085 -25.218 3.776 0.066 C4 #9 O3 #4 3.652 -0.063 0.111 -0.174 -20.975 3.799 0.067 C4 #9 C2 #7 3.700 -0.048 0.172 -0.220 4.597 3.984 0.068 C4 #9 C3 #8 3.232 0.314 0.842 -0.528 -8.254 3.984 0.068 C5 #10 C1 #6 3.798 -0.046 0.172 -0.219 0.831 4.095 0.067 C5 #10 C3 #8 4.651 -0.045 0.013 -0.058 -1.218 4.095 0.067 C6 #11 O1 #2 2.822 1.555 2.568 -1.013 7.415 3.916 0.061 C6 #11 N1 #5 3.663 -0.022 0.242 -0.264 5.826 4.055 0.068 C7 #12 O1 #2 4.204 -0.052 0.024 -0.076 6.675 3.916 0.061 C7 #12 C4 #9 3.772 -0.041 0.188 -0.229 -5.316 4.095 0.067 C8 #13 C4 #9 4.285 -0.062 0.037 -0.099 -6.248 4.095 0.067 C8 #13 C5 #10 2.797 3.932 5.775 -1.843 -1.131 4.193 0.068 C9 #14 N1 #5 4.278 -0.062 0.034 -0.096 6.664 4.055 0.068 C9 #14 C4 #9 3.803 -0.047 0.170 -0.217 -5.273 4.095 0.067 C9 #14 C6 #11 2.792 4.005 5.871 -1.866 1.972 4.193 0.068 C10 #15 O1 #2 3.593 -0.034 0.179 -0.214 5.846 3.916 0.061 C10 #15 N1 #5 2.903 1.873 3.052 -1.179 7.326 4.055 0.068 C10 #15 C1 #6 4.364 -0.059 0.029 -0.088 -1.681 4.095 0.067 C10 #15 C7 #12 2.796 3.948 5.796 -1.848 1.969 4.193 0.068 C11 #16 CL1 #1 3.153 1.200 2.556 -1.357 -12.724 4.038 0.136 C11 #16 O1 #2 3.424 -0.026 0.223 -0.248 -39.228 3.776 0.066 C11 #16 C4 #9 3.258 0.269 0.770 -0.501 29.480 3.984 0.068 C11 #16 C5 #10 4.492 -0.053 0.020 -0.073 4.538 4.095 0.067 C12 #17 CL1 #1 4.606 -0.088 0.023 -0.111 -4.539 4.017 0.136 C12 #17 O2 #3 2.664 1.978 3.182 -1.205 -14.644 3.747 0.067 C12 #17 N1 #5 4.182 -0.061 0.030 -0.091 -12.722 3.914 0.070 C12 #17 C1 #6 3.673 -0.047 0.175 -0.222 2.791 3.961 0.068 H1 #18 CL1 #1 3.695 -0.053 0.056 -0.108 -1.512 3.713 0.053 H1 #18 O1 #2 2.958 -0.011 0.131 -0.142 -6.293 3.280 0.036 H1 #18 N1 #5 2.758 0.299 0.612 -0.313 -5.136 3.563 0.030 H1 #18 C4 #9 3.109 0.035 0.186 -0.151 5.717 3.633 0.027 H1 #18 C11 #16 3.503 -0.026 0.044 -0.070 5.047 3.633 0.027 H2 #19 CL1 #1 2.941 0.370 0.847 -0.477 -1.893 3.713 0.053 H2 #19 O2 #3 2.629 0.208 0.511 -0.304 -7.064 3.280 0.036 H2 #19 N1 #5 3.475 -0.029 0.041 -0.070 -4.091 3.563 0.030 H2 #19 C11 #16 2.768 0.345 0.665 -0.319 6.363 3.633 0.027 H3 #20 N1 #5 2.725 0.356 0.694 -0.338 -5.197 3.563 0.030 H3 #20 C4 #9 3.905 -0.023 0.011 -0.034 4.565 3.633 0.027 H3 #20 C11 #16 3.506 -0.026 0.043 -0.069 5.043 3.633 0.027 H3 #20 H1 #18 2.512 0.039 0.167 -0.128 0.972 2.970 0.022 H3 #20 H2 #19 3.104 -0.020 0.012 -0.032 0.790 2.970 0.022 H4 #21 C2 #7 2.948 -0.004 0.133 -0.136 3.912 3.299 0.033 H4 #21 C3 #8 3.388 -0.032 0.023 -0.055 -5.360 3.299 0.033 H4 #21 C5 #10 2.567 0.453 0.842 -0.389 3.035 3.403 0.031 H4 #21 C10 #15 2.631 0.320 0.652 -0.332 -6.873 3.403 0.031 H4 #21 C11 #16 2.874 0.019 0.179 -0.161 22.689 3.299 0.033 H4 #21 H3 #20 2.955 -0.019 0.010 -0.029 4.089 2.792 0.021 H5 #22 O1 #2 2.551 0.339 0.708 -0.369 -10.916 3.280 0.036 H5 #22 C4 #9 2.680 0.529 0.922 -0.393 7.442 3.633 0.027 H5 #22 C8 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H5 #22 C9 #14 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H5 #22 C10 #15 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H6 #23 C5 #10 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025 H6 #23 C9 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #23 C10 #15 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H6 #23 H5 #22 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H7 #24 C5 #10 3.884 -0.024 0.018 -0.042 1.091 3.793 0.025 H7 #24 C6 #11 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H7 #24 C10 #15 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H7 #24 H6 #23 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H8 #25 C5 #10 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H8 #25 C6 #11 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H8 #25 C7 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H8 #25 H7 #24 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H9 #26 N1 #5 2.657 0.498 0.895 -0.397 -10.653 3.563 0.030 H9 #26 C4 #9 2.777 0.330 0.643 -0.313 7.186 3.633 0.027 H9 #26 C6 #11 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H9 #26 C7 #12 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H9 #26 C8 #13 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H9 #26 H4 #21 2.250 0.110 0.281 -0.171 8.011 2.792 0.021 H9 #26 H8 #25 2.463 0.063 0.209 -0.145 2.230 2.970 0.022 H10 #27 O2 #3 2.660 0.168 0.450 -0.282 0.000 3.280 0.036 H10 #27 C11 #16 2.633 0.655 1.095 -0.440 0.000 3.633 0.027 H11 #28 C11 #16 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027 H12 #29 O2 #3 2.661 0.168 0.449 -0.282 0.000 3.280 0.036 H12 #29 C11 #16 2.633 0.655 1.095 -0.440 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-CYCLOPROPYL-2-HYDROXY-2-METHYL-3,4,6-TRINITRO-CYCLOHEX-5- 981051407 New Structure Name/Conformational Index: CINVIE RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CR O2 #2 OR O3 #3 O2N O4 #4 O2N O5 #5 O2N O6 #6 O2N O7 #7 O2N O8 #8 O2N N1 #9 NO2 N2 #10 NO2 N3 #11 NO2 C1 #12 C=OR C2 #13 CR C3 #14 CR C4 #15 CR C5 #16 C=C C6 #17 C=C C7 #18 CR3R C8 #19 CR3R C9 #20 CR3R C10 #21 CR H2 #22 HOR H3 #23 HC H5 #24 HC H7 #25 HC H81 #26 HC H82 #27 HC H91 #28 HC H92 #29 HC H101 #30 HC H102 #31 HC H103 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 O3 #3 32 O4 #4 32 O5 #5 32 O6 #6 32 O7 #7 32 O8 #8 32 N1 #9 45 N2 #10 45 N3 #11 45 C1 #12 3 C2 #13 1 C3 #14 1 C4 #15 1 C5 #16 2 C6 #17 2 C7 #18 22 C8 #19 22 C9 #20 22 C10 #21 1 H2 #22 21 H3 #23 5 H5 #24 5 H7 #25 5 H81 #26 5 H82 #27 5 H91 #28 5 H92 #29 5 H101 #30 5 H102 #31 5 H103 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 O6 #6 0.000 O7 #7 0.000 O8 #8 0.000 N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 C5 #16 0.000 C6 #17 0.000 C7 #18 0.000 C8 #19 0.000 C9 #20 0.000 C10 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000 H7 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000 H92 #29 0.000 H101 #30 0.000 H102 #31 0.000 H103 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.680 O3 #3 -0.520 O4 #4 -0.520 O5 #5 -0.520 O6 #6 -0.520 O7 #7 -0.520 O8 #8 -0.520 N1 #9 0.800 N2 #10 0.800 N3 #11 0.836 C1 #12 0.495 C2 #13 0.341 C3 #14 0.240 C4 #15 0.473 C5 #16 -0.288 C6 #17 0.219 C7 #18 -0.195 C8 #19 -0.200 C9 #20 -0.200 C10 #21 0.000 H2 #22 0.400 H3 #23 0.000 H5 #24 0.150 H7 #25 0.100 H81 #26 0.100 H82 #27 0.100 H91 #28 0.100 H92 #29 0.100 H101 #30 0.000 H102 #31 0.000 H103 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 38.90986 Bond Stretching 6.60848 Angle Bending 10.94865 Out-of-Plane Bending 0.22342 Stretch-Bend 1.66646 Bond Torsion Rotatable Bonds 5.90828 Ring Bonds 6.19622 Total Torsion 12.10450 Nonbonded vdW Repulsion 88.34156 vdW Attraction -52.27324 Net vdW 36.06832 Electrostatic -28.70996 RMS gradient = 2.87E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #12 7 3 0 1.228 1.222 0.006 0.037 12.950 O2 #2 C2 #13 6 1 0 1.432 1.418 0.014 0.069 5.047 O2 #2 H2 #22 6 21 0 0.982 0.972 0.010 0.059 7.794 O3 #3 N1 #9 32 45 0 1.236 1.233 0.003 0.006 9.420 O4 #4 N1 #9 32 45 0 1.234 1.233 0.001 0.001 9.420 O5 #5 N2 #10 32 45 0 1.238 1.233 0.005 0.015 9.420 O6 #6 N2 #10 32 45 0 1.236 1.233 0.003 0.007 9.420 O7 #7 N3 #11 32 45 0 1.236 1.233 0.003 0.008 9.420 O8 #8 N3 #11 32 45 0 1.236 1.233 0.003 0.007 9.420 N1 #9 C3 #14 45 1 0 1.520 1.480 0.040 0.411 3.844 N2 #10 C4 #15 45 1 0 1.564 1.480 0.084 1.657 3.844 N3 #11 C6 #17 45 2 0 1.438 1.430 0.008 0.021 4.725 C1 #12 C2 #13 3 1 0 1.539 1.492 0.047 0.609 4.190 C1 #12 C6 #17 3 2 1 1.476 1.468 0.008 0.019 4.565 C2 #13 C3 #14 1 1 0 1.544 1.508 0.036 0.367 4.258 C2 #13 C10 #21 1 1 0 1.534 1.508 0.026 0.195 4.258 C3 #14 C4 #15 1 1 0 1.558 1.508 0.050 0.683 4.258 C3 #14 H3 #23 1 5 0 1.099 1.093 0.006 0.012 4.766 C4 #15 C5 #16 1 2 0 1.532 1.482 0.050 0.751 4.539 C4 #15 C7 #18 1 22 0 1.551 1.482 0.069 1.290 4.286 C5 #16 C6 #17 2 2 0 1.344 1.333 0.011 0.086 9.505 C5 #16 H5 #24 2 5 0 1.092 1.083 0.009 0.030 5.170 C7 #18 C8 #19 22 22 0 1.518 1.499 0.019 0.104 3.969 C7 #18 C9 #20 22 22 0 1.519 1.499 0.020 0.105 3.969 C7 #18 H7 #25 22 5 0 1.090 1.082 0.008 0.025 5.191 C8 #19 C9 #20 22 22 0 1.499 1.499 0.000 0.000 3.969 C8 #19 H81 #26 22 5 0 1.085 1.082 0.003 0.004 5.191 C8 #19 H82 #27 22 5 0 1.087 1.082 0.005 0.008 5.191 C9 #20 H91 #28 22 5 0 1.087 1.082 0.005 0.009 5.191 C9 #20 H92 #29 22 5 0 1.084 1.082 0.002 0.002 5.191 C10 #21 H101 #30 1 5 0 1.097 1.093 0.004 0.007 4.766 C10 #21 H102 #31 1 5 0 1.091 1.093 -0.002 0.002 4.766 C10 #21 H103 #32 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 6.6085 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O2 #2 H2 1 6 21 0 107.665 106.503 1.162 0.023 0.793 O3 N1 #9 O4 32 45 32 0 125.766 128.036 -2.270 0.168 1.467 O3 N1 #9 C3 32 45 1 0 117.008 118.182 -1.174 0.038 1.260 O4 N1 #9 C3 32 45 1 0 117.209 118.182 -0.973 0.026 1.260 O5 N2 #10 O6 32 45 32 0 125.386 128.036 -2.650 0.230 1.467 O5 N2 #10 C4 32 45 1 0 116.207 118.182 -1.975 0.109 1.260 O6 N2 #10 C4 32 45 1 0 118.387 118.182 0.205 0.001 1.260 O7 N3 #11 O8 32 45 32 0 125.949 128.036 -2.087 0.142 1.467 O7 N3 #11 C6 32 45 2 0 117.384 118.082 -0.698 0.014 1.294 O8 N3 #11 C6 32 45 2 0 116.500 118.082 -1.582 0.072 1.294 O1 C1 #12 C2 7 3 1 0 120.134 124.410 -4.276 0.387 0.938 O1 C1 #12 C6 7 3 2 1 123.356 122.623 0.733 0.011 0.936 C2 C1 #12 C6 1 3 2 1 116.502 116.853 -0.351 0.003 1.106 O2 C2 #13 C1 6 1 3 0 110.498 104.112 6.386 0.451 0.528 O2 C2 #13 C3 6 1 1 0 109.512 108.133 1.379 0.041 0.992 O2 C2 #13 C10 6 1 1 0 104.498 108.133 -3.635 0.295 0.992 C1 C2 #13 C3 3 1 1 0 111.778 107.517 4.261 0.300 0.777 C1 C2 #13 C10 3 1 1 0 107.460 107.517 -0.057 0.000 0.777 C3 C2 #13 C10 1 1 1 0 112.847 109.608 3.239 0.191 0.851 N1 C3 #14 C2 45 1 1 0 106.837 105.028 1.809 0.085 1.197 N1 C3 #14 C4 45 1 1 0 110.087 105.028 5.059 0.648 1.197 N1 C3 #14 H3 45 1 5 0 104.296 105.197 -0.901 0.013 0.741 C2 C3 #14 C4 1 1 1 0 113.977 109.608 4.369 0.345 0.851 C2 C3 #14 H3 1 1 5 0 109.680 110.549 -0.869 0.011 0.636 C4 C3 #14 H3 1 1 5 0 111.423 110.549 0.874 0.011 0.636 N2 C4 #15 C3 45 1 1 0 107.593 105.028 2.565 0.170 1.197 N2 C4 #15 C5 45 1 2 0 109.549 103.978 5.571 0.806 1.232 N2 C4 #15 C7 45 1 22 0 104.496 106.181 -1.685 0.074 1.182 C3 C4 #15 C5 1 1 2 0 112.239 109.445 2.794 0.123 0.736 C3 C4 #15 C7 1 1 22 0 110.166 110.125 0.041 0.000 1.001 C5 C4 #15 C7 2 1 22 0 112.401 114.020 -1.619 0.055 0.942 C4 C5 #16 C6 1 2 2 0 123.456 122.141 1.315 0.025 0.672 C4 C5 #16 H5 1 2 5 0 116.993 120.108 -3.115 0.097 0.446 C6 C5 #16 H5 2 2 5 0 119.543 121.004 -1.461 0.025 0.535 N3 C6 #17 C1 45 2 3 1 118.422 112.401 6.021 0.820 1.077 N3 C6 #17 C5 45 2 2 0 117.988 109.231 8.757 1.884 1.194 C1 C6 #17 C5 3 2 2 1 123.466 111.297 12.169 1.619 0.545 C4 C7 #18 C8 1 22 22 0 120.978 118.246 2.732 0.140 0.871 C4 C7 #18 C9 1 22 22 0 124.720 118.246 6.474 0.764 0.871 C4 C7 #18 H7 1 22 5 0 111.501 111.788 -0.287 0.001 0.604 C8 C7 #18 C9 22 22 22 3 59.141 60.000 -0.859 0.003 0.171 C8 C7 #18 H7 22 22 5 0 114.213 117.875 -3.662 0.176 0.583 C9 C7 #18 H7 22 22 5 0 116.767 117.875 -1.108 0.016 0.583 C7 C8 #19 C9 22 22 22 3 60.432 60.000 0.432 0.001 0.171 C7 C8 #19 H81 22 22 5 0 120.319 117.875 2.444 0.075 0.583 C7 C8 #19 H82 22 22 5 0 117.866 117.875 -0.009 0.000 0.583 C9 C8 #19 H81 22 22 5 0 117.926 117.875 0.051 0.000 0.583 C9 C8 #19 H82 22 22 5 0 117.887 117.875 0.012 0.000 0.583 H81 C8 #19 H82 5 22 5 0 112.933 114.938 -2.005 0.022 0.242 C7 C9 #20 C8 22 22 22 3 60.427 60.000 0.427 0.001 0.171 C7 C9 #20 H91 22 22 5 0 117.957 117.875 0.082 0.000 0.583 C7 C9 #20 H92 22 22 5 0 121.707 117.875 3.832 0.183 0.583 C8 C9 #20 H91 22 22 5 0 117.301 117.875 -0.574 0.004 0.583 C8 C9 #20 H92 22 22 5 0 116.941 117.875 -0.934 0.011 0.583 H91 C9 #20 H92 5 22 5 0 112.842 114.938 -2.096 0.024 0.242 C2 C10 #21 H101 1 1 5 0 110.576 110.549 0.027 0.000 0.636 C2 C10 #21 H102 1 1 5 0 112.969 110.549 2.420 0.080 0.636 C2 C10 #21 H103 1 1 5 0 111.033 110.549 0.484 0.003 0.636 H101 C10 #21 H102 5 1 5 0 106.589 108.836 -2.247 0.058 0.516 H101 C10 #21 H103 5 1 5 0 106.322 108.836 -2.514 0.073 0.516 H102 C10 #21 H103 5 1 5 0 109.044 108.836 0.208 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 10.9486 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O2 #2 H2 1 6 21 0 107.665 1.162 0.014 0.010 0.256 H2 O2 #2 C2 21 6 1 0 107.665 1.162 0.010 0.004 0.143 O3 N1 #9 O4 32 45 32 0 125.766 -2.270 0.003 -0.005 0.300 O4 N1 #9 O3 32 45 32 0 125.766 -2.270 0.001 -0.002 0.300 O3 N1 #9 C3 32 45 1 0 117.008 -1.174 0.003 -0.003 0.300 C3 N1 #9 O3 1 45 32 0 117.008 -1.174 0.040 -0.035 0.300 O4 N1 #9 C3 32 45 1 0 117.209 -0.973 0.001 -0.001 0.300 C3 N1 #9 O4 1 45 32 0 117.209 -0.973 0.040 -0.029 0.300 O5 N2 #10 O6 32 45 32 0 125.386 -2.650 0.005 -0.010 0.300 O6 N2 #10 O5 32 45 32 0 125.386 -2.650 0.003 -0.006 0.300 O5 N2 #10 C4 32 45 1 0 116.207 -1.975 0.005 -0.007 0.300 C4 N2 #10 O5 1 45 32 0 116.207 -1.975 0.084 -0.125 0.300 O6 N2 #10 C4 32 45 1 0 118.387 0.205 0.003 0.000 0.300 C4 N2 #10 O6 1 45 32 0 118.387 0.205 0.084 0.013 0.300 O7 N3 #11 O8 32 45 32 0 125.949 -2.087 0.003 -0.005 0.300 O8 N3 #11 O7 32 45 32 0 125.949 -2.087 0.003 -0.005 0.300 O7 N3 #11 C6 32 45 2 0 117.384 -0.698 0.003 -0.002 0.300 C6 N3 #11 O7 2 45 32 0 117.384 -0.698 0.008 -0.004 0.300 O8 N3 #11 C6 32 45 2 0 116.500 -1.582 0.003 -0.004 0.300 C6 N3 #11 O8 2 45 32 0 116.500 -1.582 0.008 -0.010 0.300 O1 C1 #12 C2 7 3 1 0 120.134 -4.276 0.006 -0.058 0.856 C2 C1 #12 O1 1 3 7 0 120.134 -4.276 0.047 -0.078 0.154 O1 C1 #12 C6 7 3 2 1 123.356 0.733 0.006 0.009 0.794 C6 C1 #12 O1 2 3 7 1 123.356 0.733 0.008 0.003 0.214 C2 C1 #12 C6 1 3 2 2 116.502 -0.351 0.047 -0.010 0.246 C6 C1 #12 C2 2 3 1 2 116.502 -0.351 0.008 -0.003 0.409 O2 C2 #13 C1 6 1 3 0 110.498 6.386 0.014 0.102 0.456 C1 C2 #13 O2 3 1 6 0 110.498 6.386 0.047 -0.027 -0.036 O2 C2 #13 C3 6 1 1 0 109.512 1.379 0.014 0.020 0.417 C3 C2 #13 O2 1 1 6 0 109.512 1.379 0.036 0.021 0.173 O2 C2 #13 C10 6 1 1 0 104.498 -3.635 0.014 -0.053 0.417 C10 C2 #13 O2 1 1 6 0 104.498 -3.635 0.026 -0.041 0.173 C1 C2 #13 C3 3 1 1 0 111.778 4.261 0.047 0.046 0.092 C3 C2 #13 C1 1 1 3 0 111.778 4.261 0.036 0.081 0.211 C1 C2 #13 C10 3 1 1 0 107.460 -0.057 0.047 -0.001 0.092 C10 C2 #13 C1 1 1 3 0 107.460 -0.057 0.026 -0.001 0.211 C3 C2 #13 C10 1 1 1 0 112.847 3.239 0.036 0.060 0.206 C10 C2 #13 C3 1 1 1 0 112.847 3.239 0.026 0.043 0.206 N1 C3 #14 C2 45 1 1 0 106.837 1.809 0.040 0.055 0.300 C2 C3 #14 N1 1 1 45 0 106.837 1.809 0.036 0.049 0.300 N1 C3 #14 C4 45 1 1 0 110.087 5.059 0.040 0.153 0.300 C4 C3 #14 N1 1 1 45 0 110.087 5.059 0.050 0.189 0.300 N1 C3 #14 H3 45 1 5 0 104.296 -0.901 0.040 -0.027 0.300 H3 C3 #14 N1 5 1 45 0 104.296 -0.901 0.006 -0.001 0.100 C2 C3 #14 C4 1 1 1 0 113.977 4.369 0.036 0.081 0.206 C4 C3 #14 C2 1 1 1 0 113.977 4.369 0.050 0.112 0.206 C2 C3 #14 H3 1 1 5 0 109.680 -0.869 0.036 -0.018 0.227 H3 C3 #14 C2 5 1 1 0 109.680 -0.869 0.006 -0.001 0.070 C4 C3 #14 H3 1 1 5 0 111.423 0.874 0.050 0.025 0.227 H3 C3 #14 C4 5 1 1 0 111.423 0.874 0.006 0.001 0.070 N2 C4 #15 C3 45 1 1 0 107.593 2.565 0.084 0.162 0.300 C3 C4 #15 N2 1 1 45 0 107.593 2.565 0.050 0.096 0.300 N2 C4 #15 C5 45 1 2 0 109.549 5.571 0.084 0.353 0.300 C5 C4 #15 N2 2 1 45 0 109.549 5.571 0.050 0.212 0.300 N2 C4 #15 C7 45 1 22 0 104.496 -1.685 0.084 -0.107 0.300 C7 C4 #15 N2 22 1 45 0 104.496 -1.685 0.069 -0.088 0.300 C3 C4 #15 C5 1 1 2 0 112.239 2.794 0.050 0.047 0.136 C5 C4 #15 C3 2 1 1 0 112.239 2.794 0.050 0.070 0.197 C3 C4 #15 C7 1 1 22 0 110.166 0.041 0.050 0.002 0.300 C7 C4 #15 C3 22 1 1 0 110.166 0.041 0.069 0.002 0.300 C5 C4 #15 C7 2 1 22 0 112.401 -1.619 0.050 -0.062 0.300 C7 C4 #15 C5 22 1 2 0 112.401 -1.619 0.069 -0.084 0.300 C4 C5 #16 C6 1 2 2 0 123.456 1.315 0.050 0.034 0.203 C6 C5 #16 C4 2 2 1 0 123.456 1.315 0.011 0.008 0.207 C4 C5 #16 H5 1 2 5 0 116.993 -3.115 0.050 -0.085 0.215 H5 C5 #16 C4 5 2 1 0 116.993 -3.115 0.009 -0.009 0.128 C6 C5 #16 H5 2 2 5 0 119.543 -1.461 0.011 -0.009 0.207 H5 C5 #16 C6 5 2 2 0 119.543 -1.461 0.009 -0.005 0.157 N3 C6 #17 C1 45 2 3 1 118.422 6.021 0.008 0.036 0.300 C1 C6 #17 N3 3 2 45 1 118.422 6.021 0.008 0.035 0.300 N3 C6 #17 C5 45 2 2 0 117.988 8.757 0.008 0.053 0.300 C5 C6 #17 N3 2 2 45 0 117.988 8.757 0.011 0.075 0.300 C1 C6 #17 C5 3 2 2 2 123.466 12.169 0.008 0.026 0.112 C5 C6 #17 C1 2 2 3 2 123.466 12.169 0.011 0.054 0.155 C4 C7 #18 C8 1 22 22 0 120.978 2.732 0.069 0.095 0.199 C8 C7 #18 C4 22 22 1 0 120.978 2.732 0.019 0.005 0.039 C4 C7 #18 C9 1 22 22 0 124.720 6.474 0.069 0.224 0.199 C9 C7 #18 C4 22 22 1 0 124.720 6.474 0.020 0.012 0.039 C4 C7 #18 H7 1 22 5 0 111.501 -0.287 0.069 -0.003 0.067 H7 C7 #18 C4 5 22 1 0 111.501 -0.287 0.008 -0.001 0.174 C8 C7 #18 H7 22 22 5 0 114.213 -3.662 0.019 -0.019 0.108 H7 C7 #18 C8 5 22 22 0 114.213 -3.662 0.008 -0.014 0.181 C9 C7 #18 H7 22 22 5 0 116.767 -1.108 0.020 -0.006 0.108 H7 C7 #18 C9 5 22 22 0 116.767 -1.108 0.008 -0.004 0.181 C7 C8 #19 H81 22 22 5 0 120.319 2.444 0.019 0.013 0.108 H81 C8 #19 C7 5 22 22 0 120.319 2.444 0.003 0.004 0.181 C7 C8 #19 H82 22 22 5 0 117.866 -0.009 0.019 0.000 0.108 H82 C8 #19 C7 5 22 22 0 117.866 -0.009 0.005 0.000 0.181 C9 C8 #19 H81 22 22 5 0 117.926 0.051 0.000 0.000 0.108 H81 C8 #19 C9 5 22 22 0 117.926 0.051 0.003 0.000 0.181 C9 C8 #19 H82 22 22 5 0 117.887 0.012 0.000 0.000 0.108 H82 C8 #19 C9 5 22 22 0 117.887 0.012 0.005 0.000 0.181 H81 C8 #19 H82 5 22 5 0 112.933 -2.005 0.003 -0.004 0.254 H82 C8 #19 H81 5 22 5 0 112.933 -2.005 0.005 -0.006 0.254 C7 C9 #20 H91 22 22 5 0 117.957 0.082 0.020 0.000 0.108 H91 C9 #20 C7 5 22 22 0 117.957 0.082 0.005 0.000 0.181 C7 C9 #20 H92 22 22 5 0 121.707 3.832 0.020 0.020 0.108 H92 C9 #20 C7 5 22 22 0 121.707 3.832 0.002 0.004 0.181 C8 C9 #20 H91 22 22 5 0 117.301 -0.574 0.000 0.000 0.108 H91 C9 #20 C8 5 22 22 0 117.301 -0.574 0.005 -0.001 0.181 C8 C9 #20 H92 22 22 5 0 116.941 -0.934 0.000 0.000 0.108 H92 C9 #20 C8 5 22 22 0 116.941 -0.934 0.002 -0.001 0.181 H91 C9 #20 H92 5 22 5 0 112.842 -2.096 0.005 -0.007 0.254 H92 C9 #20 H91 5 22 5 0 112.842 -2.096 0.002 -0.003 0.254 C2 C10 #21 H101 1 1 5 0 110.576 0.027 0.026 0.000 0.227 H101 C10 #21 C2 5 1 1 0 110.576 0.027 0.004 0.000 0.070 C2 C10 #21 H102 1 1 5 0 112.969 2.420 0.026 0.036 0.227 H102 C10 #21 C2 5 1 1 0 112.969 2.420 -0.002 -0.001 0.070 C2 C10 #21 H103 1 1 5 0 111.033 0.484 0.026 0.007 0.227 H103 C10 #21 C2 5 1 1 0 111.033 0.484 0.003 0.000 0.070 H101 C10 #21 H102 5 1 5 0 106.589 -2.247 0.004 -0.003 0.115 H102 C10 #21 H101 5 1 5 0 106.589 -2.247 -0.002 0.001 0.115 H101 C10 #21 H103 5 1 5 0 106.322 -2.514 0.004 -0.003 0.115 H103 C10 #21 H101 5 1 5 0 106.322 -2.514 0.003 -0.002 0.115 H102 C10 #21 H103 5 1 5 0 109.044 0.208 -0.002 0.000 0.115 H103 C10 #21 H102 5 1 5 0 109.044 0.208 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.6665 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 N1 O4 C3 #14 32 45 32 1 -1.379 0.006 0.150 O3 N1 C3 O4 #4 32 45 1 32 1.255 0.005 0.150 O4 N1 C3 O3 #3 32 45 1 32 -1.258 0.005 0.150 O5 N2 O6 C4 #15 32 45 32 1 1.477 0.007 0.150 O5 N2 C4 O6 #6 32 45 1 32 -1.342 0.006 0.150 O6 N2 C4 O5 #5 32 45 1 32 1.369 0.006 0.150 O7 N3 O8 C6 #17 32 45 32 2 4.329 0.062 0.150 O7 N3 C6 O8 #8 32 45 2 32 -3.946 0.051 0.150 O8 N3 C6 O7 #7 32 45 2 32 3.915 0.050 0.150 O1 C1 C2 C6 #17 7 3 1 2 0.902 0.002 0.138 O1 C1 C6 C2 #13 7 3 2 1 -0.934 0.003 0.138 C2 C1 C6 O1 #1 1 3 2 7 0.871 0.002 0.138 C4 C5 C6 H5 #24 1 2 2 5 -0.913 0.000 0.013 C4 C5 H5 C6 #17 1 2 5 2 0.855 0.000 0.013 C6 C5 H5 C4 #15 2 2 5 1 -0.876 0.000 0.013 N3 C6 C1 C5 #16 45 2 3 2 3.453 0.005 0.020 N3 C6 C5 C1 #12 45 2 2 3 -3.439 0.005 0.020 C1 C6 C5 N3 #11 3 2 2 45 3.641 0.006 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2234 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #12 C2 #13 O2 7 3 1 6 0 23.167 -0.360 -0.395 0.730 -0.139 O1 C1 #12 C2 #13 C3 7 3 1 1 0 145.399 0.319 0.825 0.139 0.325 O1 C1 #12 C2 #13 C10 7 3 1 1 0 -90.271 0.714 0.825 0.139 0.325 O1 C1 #12 C6 #17 N3 7 3 2 45 1 13.869 0.144 0.000 2.500 0.000 O1 C1 #12 C6 #17 C5 7 3 2 2 1 -170.272 0.059 0.362 1.978 0.000 O2 C2 #13 C1 #12 C6 6 1 3 2 2 -157.840 0.176 0.000 0.500 0.350 O2 C2 #13 C3 #14 N1 6 1 1 45 0 51.263 0.015 0.000 0.000 0.300 O2 C2 #13 C3 #14 C4 6 1 1 1 0 173.086 0.038 -0.688 1.757 0.477 O2 C2 #13 C3 #14 H3 6 1 1 5 0 -61.209 0.339 -0.654 1.072 0.279 O2 C2 #13 C10 #21 H101 6 1 1 5 0 -46.382 0.043 -0.654 1.072 0.279 O2 C2 #13 C10 #21 H102 6 1 1 5 0 -165.744 0.092 -0.654 1.072 0.279 O2 C2 #13 C10 #21 H103 6 1 1 5 0 71.390 0.556 -0.654 1.072 0.279 O3 N1 #9 C3 #14 C2 32 45 1 1 0 67.174 0.003 0.000 0.000 0.100 O3 N1 #9 C3 #14 C4 32 45 1 1 0 -57.070 0.001 0.000 0.000 0.100 O3 N1 #9 C3 #14 H3 32 45 1 5 0 -176.709 0.001 0.000 0.000 0.125 O4 N1 #9 C3 #14 C2 32 45 1 1 0 -114.237 0.098 0.000 0.000 0.100 O4 N1 #9 C3 #14 C4 32 45 1 1 0 121.518 0.100 0.000 0.000 0.100 O4 N1 #9 C3 #14 H3 32 45 1 5 0 1.880 0.125 0.000 0.000 0.125 O5 N2 #10 C4 #15 C3 32 45 1 1 0 -55.456 0.001 0.000 0.000 0.100 O5 N2 #10 C4 #15 C5 32 45 1 2 0 -177.727 0.000 0.000 0.000 0.100 O5 N2 #10 C4 #15 C7 32 45 1 22 0 61.643 0.000 0.000 0.000 0.100 O6 N2 #10 C4 #15 C3 32 45 1 1 0 126.070 0.097 0.000 0.000 0.100 O6 N2 #10 C4 #15 C5 32 45 1 2 0 3.799 0.099 0.000 0.000 0.100 O6 N2 #10 C4 #15 C7 32 45 1 22 0 -116.832 0.099 0.000 0.000 0.100 O7 N3 #11 C6 #17 C1 32 45 2 3 2 -128.933 1.089 0.000 1.800 0.000 O7 N3 #11 C6 #17 C5 32 45 2 2 0 54.978 1.483 0.000 2.212 0.000 O8 N3 #11 C6 #17 C1 32 45 2 3 2 55.477 1.222 0.000 1.800 0.000 O8 N3 #11 C6 #17 C5 32 45 2 2 0 -120.612 1.638 0.000 2.212 0.000 N1 C3 #14 C2 #13 C1 45 1 1 3 0 -71.532 0.027 0.000 0.000 0.300 N1 C3 #14 C2 #13 C10 45 1 1 1 0 167.207 0.032 0.000 0.000 0.300 N1 C3 #14 C4 #15 N2 45 1 1 45 0 -39.918 0.076 0.000 0.000 0.300 N1 C3 #14 C4 #15 C5 45 1 1 2 0 80.672 0.080 0.000 0.000 0.300 N1 C3 #14 C4 #15 C7 45 1 1 22 0 -153.258 0.125 0.000 0.000 0.300 N2 C4 #15 C3 #14 C2 45 1 1 1 0 -159.929 0.075 0.000 0.000 0.300 N2 C4 #15 C3 #14 H3 45 1 1 5 0 75.291 0.046 0.000 0.000 0.300 N2 C4 #15 C5 #16 C6 45 1 2 2 0 133.461 -0.573 0.000 0.000 -0.650 N2 C4 #15 C5 #16 H5 45 1 2 5 0 -47.563 0.000 0.000 0.000 0.000 N2 C4 #15 C7 #18 C8 45 1 22 22 0 62.318 0.001 0.000 0.000 0.236 N2 C4 #15 C7 #18 C9 45 1 22 22 0 134.147 0.205 0.000 0.000 0.236 N2 C4 #15 C7 #18 H7 45 1 22 5 0 -76.325 0.041 0.000 0.000 0.236 N3 C6 #17 C1 #12 C2 45 2 3 1 1 -165.088 0.166 0.000 2.500 0.000 N3 C6 #17 C5 #16 C4 45 2 2 1 0 176.342 0.049 0.000 12.000 0.000 N3 C6 #17 C5 #16 H5 45 2 2 5 0 -2.609 0.025 0.000 12.000 0.000 C1 C2 #13 O2 #2 H2 3 1 6 21 0 -31.977 -1.865 -1.652 -1.660 0.283 C1 C2 #13 C3 #14 C4 3 1 1 1 0 50.291 -0.029 0.066 -0.156 0.143 C1 C2 #13 C3 #14 H3 3 1 1 5 0 175.996 0.000 -0.256 0.058 0.000 C1 C2 #13 C10 #21 H101 3 1 1 5 0 71.037 -0.118 -0.256 0.058 0.000 C1 C2 #13 C10 #21 H102 3 1 1 5 0 -48.325 -0.181 -0.256 0.058 0.000 C1 C2 #13 C10 #21 H103 3 1 1 5 0 -171.191 0.000 -0.256 0.058 0.000 C1 C6 #17 C5 #16 C4 3 2 2 1 0 0.465 0.001 0.000 12.000 0.000 C1 C6 #17 C5 #16 H5 3 2 2 5 0 -178.485 0.008 0.000 12.000 0.000 C2 C1 #12 C6 #17 C5 1 3 2 2 1 10.772 -0.717 -0.325 1.553 -0.487 C2 C3 #14 C4 #15 C5 1 1 1 2 0 -39.339 0.069 -0.295 0.438 0.584 C2 C3 #14 C4 #15 C7 1 1 1 22 0 86.731 0.124 0.000 0.000 0.300 C3 C2 #13 O2 #2 H2 1 1 6 21 0 -155.529 0.131 0.000 0.270 0.237 C3 C2 #13 C1 #12 C6 1 1 3 2 2 -35.609 0.294 0.000 0.500 0.350 C3 C2 #13 C10 #21 H101 1 1 1 5 0 -165.283 0.007 0.639 -0.630 0.264 C3 C2 #13 C10 #21 H102 1 1 1 5 0 75.355 -0.149 0.639 -0.630 0.264 C3 C2 #13 C10 #21 H103 1 1 1 5 0 -47.511 0.220 0.639 -0.630 0.264 C3 C4 #15 C5 #16 C6 1 1 2 2 0 14.008 -1.020 -0.494 0.274 -0.630 C3 C4 #15 C5 #16 H5 1 1 2 5 0 -167.017 0.041 0.075 0.000 0.358 C3 C4 #15 C7 #18 C8 1 1 22 22 0 177.629 0.001 0.000 0.000 0.236 C3 C4 #15 C7 #18 C9 1 1 22 22 0 -110.542 0.222 0.000 0.000 0.236 C3 C4 #15 C7 #18 H7 1 1 22 5 0 38.986 0.065 0.000 0.000 0.236 C4 C3 #14 C2 #13 C10 1 1 1 1 0 -70.969 0.704 0.103 0.681 0.332 C4 C7 #18 C8 #19 C9 1 22 22 22 0 114.530 0.231 0.000 0.000 0.236 C4 C7 #18 C8 #19 H81 1 22 22 5 0 7.553 0.227 0.000 0.000 0.236 C4 C7 #18 C8 #19 H82 1 22 22 5 0 -137.511 0.190 0.000 0.000 0.236 C4 C7 #18 C9 #20 C8 1 22 22 22 0 -108.386 0.215 0.000 0.000 0.236 C4 C7 #18 C9 #20 H91 1 22 22 5 0 144.404 0.152 0.000 0.000 0.236 C4 C7 #18 C9 #20 H92 1 22 22 5 0 -3.212 0.234 0.000 0.000 0.236 C5 C4 #15 C3 #14 H3 2 1 1 5 0 -164.119 -0.001 0.321 -0.411 0.144 C5 C4 #15 C7 #18 C8 2 1 22 22 0 -56.393 0.002 0.000 0.000 0.236 C5 C4 #15 C7 #18 C9 2 1 22 22 0 15.436 0.200 0.000 0.000 0.236 C5 C4 #15 C7 #18 H7 2 1 22 5 0 164.964 0.035 0.000 0.000 0.236 C6 C1 #12 C2 #13 C10 2 3 1 1 2 88.721 0.663 0.000 0.500 0.350 C6 C5 #16 C4 #15 C7 2 2 1 22 0 -110.839 -0.613 0.000 0.000 -0.650 C7 C4 #15 C3 #14 H3 22 1 1 5 0 -38.049 0.089 0.000 0.000 0.300 C7 C4 #15 C5 #16 H5 22 1 2 5 0 68.137 0.000 0.000 0.000 0.000 C7 C8 #19 C9 #20 H91 22 22 22 5 0 108.282 0.214 0.000 0.000 0.236 C7 C8 #19 C9 #20 H92 22 22 22 5 0 -112.922 0.228 0.000 0.000 0.236 C7 C9 #20 C8 #19 H81 22 22 22 5 0 110.866 0.223 0.000 0.000 0.236 C7 C9 #20 C8 #19 H82 22 22 22 5 0 -107.924 0.213 0.000 0.000 0.236 C8 C7 #18 C9 #20 H91 22 22 22 5 0 -107.210 0.211 0.000 0.000 0.236 C8 C7 #18 C9 #20 H92 22 22 22 5 0 105.174 0.202 0.000 0.000 0.236 C8 C9 #20 C7 #18 H7 22 22 22 5 0 103.515 0.195 0.000 0.000 0.236 C9 C7 #18 C8 #19 H81 22 22 22 5 0 -106.977 0.210 0.000 0.000 0.236 C9 C7 #18 C8 #19 H82 22 22 22 5 0 107.959 0.213 0.000 0.000 0.236 C9 C8 #19 C7 #18 H7 22 22 22 5 0 -107.852 0.213 0.000 0.000 0.236 C10 C2 #13 O2 #2 H2 1 1 6 21 0 83.333 0.344 0.000 0.270 0.237 C10 C2 #13 C3 #14 H3 1 1 1 5 0 54.736 0.089 0.639 -0.630 0.264 H7 C7 #18 C8 #19 H81 5 22 22 5 0 145.172 0.148 0.000 0.000 0.236 H7 C7 #18 C8 #19 H82 5 22 22 5 0 0.108 0.236 0.000 0.000 0.236 H7 C7 #18 C9 #20 H91 5 22 22 5 0 -3.695 0.234 0.000 0.000 0.236 H7 C7 #18 C9 #20 H92 5 22 22 5 0 -151.311 0.110 0.000 0.000 0.236 H81 C8 #19 C9 #20 H91 5 22 22 5 0 -140.852 0.172 0.000 0.000 0.236 H81 C8 #19 C9 #20 H92 5 22 22 5 0 -2.056 0.235 0.000 0.000 0.236 H82 C8 #19 C9 #20 H91 5 22 22 5 0 0.358 0.236 0.000 0.000 0.236 H82 C8 #19 C9 #20 H92 5 22 22 5 0 139.154 0.181 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 12.1045 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.267 36.068 88.342 -52.273 -28.710 5.908 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.714 0.829 1.659 -0.830 34.920 3.526 0.076 O3 #3 O1 #1 3.520 -0.076 0.087 -0.163 27.567 3.559 0.076 O3 #3 O2 #2 3.287 -0.041 0.230 -0.271 35.189 3.590 0.076 O4 #4 O2 #2 3.223 -0.016 0.292 -0.307 35.874 3.590 0.076 O5 #5 O3 #3 3.662 -0.076 0.066 -0.141 24.189 3.620 0.076 O5 #5 O4 #4 3.154 0.044 0.418 -0.374 28.027 3.620 0.076 O6 #6 O3 #3 3.307 -0.038 0.237 -0.275 26.748 3.620 0.076 O6 #6 O4 #4 4.101 -0.052 0.015 -0.067 21.633 3.620 0.076 O7 #7 O1 #1 3.788 -0.067 0.034 -0.101 25.645 3.559 0.076 O8 #8 O1 #1 2.989 0.166 0.638 -0.472 32.392 3.559 0.076 N1 #9 O1 #1 3.875 -0.066 0.053 -0.119 -38.571 3.805 0.067 N1 #9 O2 #2 2.747 1.840 3.013 -1.173 -48.432 3.827 0.069 N1 #9 O5 #5 3.010 0.604 1.295 -0.690 -45.130 3.850 0.070 N1 #9 O6 #6 3.427 -0.001 0.298 -0.299 -39.725 3.850 0.070 N2 #10 O3 #3 3.056 0.476 1.102 -0.627 -44.468 3.850 0.070 N2 #10 O4 #4 3.342 0.049 0.400 -0.351 -40.710 3.850 0.070 N2 #10 N1 #9 2.741 3.439 5.170 -1.731 57.090 4.028 0.072 N3 #11 O1 #1 2.859 1.021 1.876 -0.855 -40.781 3.805 0.067 N3 #11 O3 #3 4.083 -0.062 0.033 -0.095 -34.909 3.850 0.070 C1 #12 O3 #3 2.866 1.069 1.951 -0.882 -29.290 3.823 0.068 C1 #12 O4 #4 4.179 -0.055 0.021 -0.076 -20.194 3.823 0.068 C1 #12 O7 #7 3.467 -0.027 0.232 -0.258 -18.214 3.823 0.068 C1 #12 O8 #8 2.920 0.829 1.611 -0.782 -21.566 3.823 0.068 C1 #12 N1 #9 3.061 0.846 1.645 -0.799 31.666 4.006 0.070 C1 #12 N2 #10 4.276 -0.061 0.030 -0.091 30.362 4.006 0.070 C2 #13 O3 #3 2.920 0.755 1.510 -0.754 -14.868 3.795 0.069 C2 #13 O4 #4 3.336 0.021 0.341 -0.320 -13.043 3.795 0.069 C2 #13 O5 #5 4.398 -0.042 0.010 -0.052 -13.239 3.795 0.069 C2 #13 O8 #8 4.275 -0.049 0.015 -0.063 -13.616 3.795 0.069 C2 #13 N2 #10 3.902 -0.069 0.091 -0.160 17.187 3.984 0.070 C2 #13 N3 #11 3.869 -0.068 0.101 -0.169 18.109 3.984 0.070 C3 #14 O1 #1 3.624 -0.064 0.101 -0.165 -9.280 3.747 0.067 C3 #14 O5 #5 2.869 0.966 1.811 -0.845 -10.657 3.795 0.069 C3 #14 O6 #6 3.488 -0.041 0.199 -0.239 -8.792 3.795 0.069 C3 #14 N3 #11 4.334 -0.057 0.023 -0.080 15.205 3.984 0.070 C4 #15 O1 #1 4.222 -0.047 0.014 -0.061 -20.974 3.747 0.067 C4 #15 O2 #2 3.835 -0.067 0.055 -0.122 -20.634 3.771 0.068 C4 #15 O3 #3 2.906 0.809 1.586 -0.778 -20.738 3.795 0.069 C4 #15 O4 #4 3.447 -0.029 0.229 -0.258 -17.531 3.795 0.069 C4 #15 O7 #7 4.332 -0.046 0.012 -0.058 -18.654 3.795 0.069 C4 #15 N3 #11 3.833 -0.066 0.114 -0.180 25.374 3.984 0.070 C4 #15 C1 #12 3.003 0.913 1.727 -0.814 19.099 3.961 0.068 C5 #16 O1 #1 3.598 -0.035 0.176 -0.212 11.216 3.916 0.061 C5 #16 O2 #2 4.253 -0.052 0.023 -0.075 15.124 3.936 0.063 C5 #16 O3 #3 3.033 0.741 1.460 -0.719 16.143 3.955 0.064 C5 #16 O4 #4 4.394 -0.048 0.016 -0.065 11.200 3.955 0.064 C5 #16 O5 #5 3.661 -0.043 0.170 -0.213 10.057 3.955 0.064 C5 #16 O6 #6 2.690 3.082 4.629 -1.548 13.624 3.955 0.064 C5 #16 O7 #7 2.842 1.701 2.791 -1.090 12.907 3.955 0.064 C5 #16 O8 #8 3.292 0.175 0.599 -0.424 11.168 3.955 0.064 C5 #16 N1 #9 3.235 0.548 1.207 -0.659 -17.474 4.115 0.069 C5 #16 C2 #13 2.924 1.782 2.918 -1.136 -8.229 4.075 0.067 C6 #17 O2 #2 3.756 -0.057 0.113 -0.170 -9.736 3.936 0.063 C6 #17 O3 #3 3.016 0.802 1.547 -0.745 -12.324 3.955 0.064 C6 #17 O6 #6 3.830 -0.062 0.097 -0.159 -9.737 3.955 0.064 C6 #17 N1 #9 3.432 0.179 0.629 -0.450 16.688 4.115 0.069 C6 #17 N2 #10 3.678 -0.008 0.280 -0.288 11.691 4.115 0.069 C6 #17 C3 #14 2.898 1.979 3.184 -1.205 4.441 4.075 0.067 C7 #18 O3 #3 4.417 -0.043 0.010 -0.053 7.538 3.823 0.068 C7 #18 O5 #5 2.855 1.125 2.030 -0.904 8.694 3.823 0.068 C7 #18 O6 #6 3.371 0.015 0.324 -0.310 7.382 3.823 0.068 C7 #18 N1 #9 3.835 -0.064 0.122 -0.186 -9.998 4.006 0.070 C7 #18 C1 #12 3.992 -0.068 0.066 -0.134 -7.924 3.984 0.068 C7 #18 C2 #13 3.358 0.115 0.512 -0.397 -4.860 3.961 0.068 C7 #18 C6 #17 3.559 0.044 0.378 -0.334 -2.944 4.095 0.067 C8 #19 O5 #5 3.540 -0.046 0.180 -0.226 9.621 3.823 0.068 C8 #19 O6 #6 3.615 -0.058 0.138 -0.197 9.422 3.823 0.068 C8 #19 N2 #10 3.095 0.724 1.469 -0.745 -12.668 4.006 0.070 C8 #19 C3 #14 3.984 -0.068 0.063 -0.131 -2.966 3.961 0.068 C8 #19 C5 #16 3.189 0.615 1.293 -0.678 4.432 4.095 0.067 C8 #19 C6 #17 4.335 -0.060 0.032 -0.092 -3.314 4.095 0.067 C9 #20 O5 #5 4.325 -0.047 0.014 -0.061 7.895 3.823 0.068 C9 #20 N2 #10 3.790 -0.060 0.141 -0.201 -10.374 4.006 0.070 C9 #20 N3 #11 4.639 -0.043 0.010 -0.053 -11.837 4.006 0.070 C9 #20 C1 #12 4.350 -0.055 0.022 -0.076 -7.466 3.984 0.068 C9 #20 C2 #13 3.995 -0.067 0.061 -0.128 -5.598 3.961 0.068 C9 #20 C3 #14 3.701 -0.052 0.159 -0.211 -3.190 3.961 0.068 C9 #20 C5 #16 3.026 1.261 2.209 -0.948 4.667 4.095 0.067 C9 #20 C6 #17 3.795 -0.046 0.174 -0.220 -3.779 4.095 0.067 C10 #21 O1 #1 3.182 0.106 0.491 -0.385 0.000 3.747 0.067 C10 #21 N1 #9 3.845 -0.066 0.110 -0.176 0.000 3.984 0.070 C10 #21 N3 #11 4.426 -0.052 0.018 -0.070 0.000 3.984 0.070 C10 #21 C4 #15 3.225 0.261 0.758 -0.497 0.000 3.938 0.068 C10 #21 C5 #16 3.574 0.024 0.337 -0.312 0.000 4.075 0.067 C10 #21 C6 #17 3.296 0.325 0.853 -0.528 0.000 4.075 0.067 C10 #21 C7 #18 3.272 0.217 0.686 -0.469 0.000 3.961 0.068 C10 #21 C8 #19 4.562 -0.043 0.011 -0.054 0.000 3.961 0.068 C10 #21 C9 #20 3.435 0.050 0.393 -0.343 0.000 3.961 0.068 H2 #22 O1 #1 2.220 -0.008 0.063 -0.071 -33.357 2.443 0.019 H2 #22 N1 #9 3.474 -0.031 0.019 -0.050 30.143 3.321 0.034 H2 #22 C1 #12 2.411 0.706 1.204 -0.498 20.021 3.299 0.033 H2 #22 C3 #14 3.243 -0.033 0.038 -0.071 7.267 3.276 0.033 H2 #22 C10 #21 2.688 0.122 0.361 -0.239 0.000 3.276 0.033 H3 #23 O2 #2 2.696 0.164 0.439 -0.275 0.000 3.325 0.035 H3 #23 O3 #3 3.198 -0.030 0.066 -0.097 0.000 3.368 0.034 H3 #23 O4 #4 2.356 1.226 1.918 -0.692 0.000 3.368 0.034 H3 #23 O5 #5 2.787 0.107 0.343 -0.236 0.000 3.368 0.034 H3 #23 N2 #10 2.900 0.200 0.455 -0.254 0.000 3.667 0.028 H3 #23 C1 #12 3.499 -0.026 0.044 -0.070 0.000 3.633 0.027 H3 #23 C5 #16 3.507 -0.016 0.066 -0.082 0.000 3.793 0.025 H3 #23 C6 #17 3.942 -0.023 0.015 -0.038 0.000 3.793 0.025 H3 #23 C7 #18 2.653 0.598 1.017 -0.419 0.000 3.633 0.027 H3 #23 C9 #20 3.901 -0.023 0.011 -0.034 0.000 3.633 0.027 H3 #23 C10 #21 2.771 0.305 0.611 -0.306 0.000 3.599 0.028 H5 #24 O6 #6 2.530 0.525 0.964 -0.439 -10.038 3.368 0.034 H5 #24 O7 #7 2.670 0.239 0.550 -0.311 -9.523 3.368 0.034 H5 #24 O8 #8 3.503 -0.033 0.021 -0.053 -7.291 3.368 0.034 H5 #24 N2 #10 2.774 0.386 0.724 -0.338 10.582 3.667 0.028 H5 #24 N3 #11 2.578 0.936 1.475 -0.540 11.878 3.667 0.028 H5 #24 C1 #12 3.468 -0.025 0.049 -0.074 5.252 3.633 0.027 H5 #24 C3 #14 3.551 -0.028 0.033 -0.061 2.492 3.599 0.028 H5 #24 C7 #18 2.971 0.109 0.312 -0.203 -2.412 3.633 0.027 H5 #24 C8 #19 3.063 0.054 0.221 -0.167 -3.201 3.633 0.027 H5 #24 C9 #20 3.214 0.004 0.126 -0.122 -3.053 3.633 0.027 H7 #25 O5 #5 2.761 0.130 0.381 -0.251 -6.143 3.368 0.034 H7 #25 N1 #9 3.932 -0.024 0.011 -0.035 6.670 3.667 0.028 H7 #25 N2 #10 2.843 0.272 0.561 -0.289 6.886 3.667 0.028 H7 #25 C2 #13 3.572 -0.028 0.031 -0.059 3.126 3.599 0.028 H7 #25 C3 #14 2.655 0.540 0.941 -0.402 2.211 3.599 0.028 H7 #25 C5 #16 3.498 -0.015 0.068 -0.083 -2.023 3.793 0.025 H7 #25 C10 #21 3.386 -0.023 0.060 -0.084 0.000 3.599 0.028 H7 #25 H3 #23 2.294 0.224 0.454 -0.230 0.000 2.970 0.022 H81 #26 O6 #6 3.199 -0.030 0.066 -0.096 -5.314 3.368 0.034 H81 #26 N2 #10 3.069 0.066 0.243 -0.176 8.516 3.667 0.028 H81 #26 C4 #15 2.895 0.151 0.382 -0.231 4.003 3.599 0.028 H81 #26 C5 #16 3.006 0.171 0.393 -0.222 -3.132 3.793 0.025 H81 #26 H5 #24 2.520 0.036 0.161 -0.126 1.938 2.970 0.022 H81 #26 H7 #25 3.117 -0.020 0.012 -0.031 0.787 2.970 0.022 H82 #27 N2 #10 3.720 -0.027 0.023 -0.050 7.045 3.667 0.028 H82 #27 C4 #15 3.543 -0.028 0.034 -0.062 3.281 3.599 0.028 H82 #27 H7 #25 2.474 0.058 0.199 -0.142 0.987 2.970 0.022 H91 #28 C4 #15 3.608 -0.028 0.027 -0.055 3.223 3.599 0.028 H91 #28 C5 #16 4.044 -0.022 0.011 -0.032 -2.337 3.793 0.025 H91 #28 C10 #21 3.593 -0.028 0.029 -0.057 0.000 3.599 0.028 H91 #28 H7 #25 2.520 0.035 0.161 -0.126 0.969 2.970 0.022 H91 #28 H81 #26 3.093 -0.020 0.013 -0.033 0.792 2.970 0.022 H91 #28 H82 #27 2.506 0.042 0.172 -0.130 0.975 2.970 0.022 H92 #29 N3 #11 3.846 -0.026 0.015 -0.041 7.123 3.667 0.028 H92 #29 C4 #15 2.993 0.077 0.263 -0.186 3.874 3.599 0.028 H92 #29 C5 #16 2.732 0.630 1.040 -0.410 -3.440 3.793 0.025 H92 #29 C6 #17 3.266 0.025 0.155 -0.130 2.191 3.793 0.025 H92 #29 C10 #21 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H92 #29 H5 #24 2.827 -0.019 0.040 -0.060 1.731 2.970 0.022 H92 #29 H81 #26 2.498 0.045 0.178 -0.133 0.977 2.970 0.022 H92 #29 H82 #27 3.083 -0.020 0.013 -0.034 0.795 2.970 0.022 H101 #30 O1 #1 3.095 -0.030 0.075 -0.106 0.000 3.280 0.036 H101 #30 O2 #2 2.490 0.559 1.018 -0.459 0.000 3.325 0.035 H101 #30 C1 #12 2.811 0.278 0.567 -0.290 0.000 3.633 0.027 H101 #30 C3 #14 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H101 #30 C6 #17 3.860 -0.024 0.020 -0.044 0.000 3.793 0.025 H101 #30 H2 #22 2.464 0.004 0.099 -0.095 0.000 2.792 0.021 H102 #31 O1 #1 3.468 -0.033 0.018 -0.050 0.000 3.280 0.036 H102 #31 O2 #2 3.317 -0.035 0.036 -0.072 0.000 3.325 0.035 H102 #31 C1 #12 2.658 0.585 0.999 -0.414 0.000 3.633 0.027 H102 #31 C3 #14 2.976 0.088 0.281 -0.193 0.000 3.599 0.028 H102 #31 C4 #15 3.086 0.033 0.185 -0.153 0.000 3.599 0.028 H102 #31 C5 #16 3.189 0.052 0.204 -0.152 0.000 3.793 0.025 H102 #31 C6 #17 3.017 0.161 0.378 -0.217 0.000 3.793 0.025 H102 #31 C7 #18 2.874 0.197 0.448 -0.251 0.000 3.633 0.027 H102 #31 C8 #19 3.909 -0.023 0.011 -0.034 0.000 3.633 0.027 H102 #31 C9 #20 2.614 0.715 1.176 -0.461 0.000 3.633 0.027 H102 #31 H91 #28 2.797 -0.018 0.046 -0.064 0.000 2.970 0.022 H102 #31 H92 #29 2.485 0.052 0.189 -0.138 0.000 2.970 0.022 H103 #32 O2 #2 2.699 0.161 0.434 -0.273 0.000 3.325 0.035 H103 #32 C1 #12 3.446 -0.024 0.054 -0.078 0.000 3.633 0.027 H103 #32 C3 #14 2.736 0.364 0.695 -0.331 0.000 3.599 0.028 H103 #32 C4 #15 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H103 #32 C7 #18 3.224 0.001 0.121 -0.119 0.000 3.633 0.027 H103 #32 C9 #20 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027 H103 #32 H3 #23 2.491 0.049 0.184 -0.135 0.000 2.970 0.022 H103 #32 H7 #25 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,6-DIMETHYL-3H-PYRAZOLO(1,5-D)TETRAZOLE-7-CARBOXYLIC ACID 981051407 New Structure Name/Conformational Index: CIPVOM RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N11 #1 N=N N21 #2 N=N N31 #3 NN=N N41 #4 NPYL N51 #5 N5A C61 #6 C5B C71 #7 C5B C711 #8 C5A C311 #9 CR C611 #10 CR O721 #11 O=CO C731 #12 COO O741 #13 OC=O C751 #14 CR C761 #15 CR H311 #16 HC H321 #17 HC H331 #18 HC H611 #19 HC H621 #20 HC H631 #21 HC H751 #22 HC H752 #23 HC H761 #24 HC H762 #25 HC H763 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N11 #1 9 N21 #2 9 N31 #3 10 N41 #4 39 N51 #5 65 C61 #6 64 C71 #7 64 C711 #8 63 C311 #9 1 C611 #10 1 O721 #11 7 C731 #12 3 O741 #13 6 C751 #14 1 C761 #15 1 H311 #16 5 H321 #17 5 H331 #18 5 H611 #19 5 H621 #20 5 H631 #21 5 H751 #22 5 H752 #23 5 H761 #24 5 H762 #25 5 H763 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N11 #1 0.000 N21 #2 0.000 N31 #3 0.000 N41 #4 0.000 N51 #5 0.000 C61 #6 0.000 C71 #7 0.000 C711 #8 0.000 C311 #9 0.000 C611 #10 0.000 O721 #11 0.000 C731 #12 0.000 O741 #13 0.000 C751 #14 0.000 C761 #15 0.000 H311 #16 0.000 H321 #17 0.000 H331 #18 0.000 H611 #19 0.000 H621 #20 0.000 H631 #21 0.000 H751 #22 0.000 H752 #23 0.000 H761 #24 0.000 H762 #25 0.000 H763 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N11 #1 -0.126 N21 #2 -0.062 N31 #3 -0.378 N41 #4 0.710 N51 #5 -0.707 C61 #6 0.108 C71 #7 -0.086 C711 #8 -0.026 C311 #9 0.300 C611 #10 0.181 O721 #11 -0.570 C731 #12 0.806 O741 #13 -0.430 C751 #14 0.280 C761 #15 0.000 H311 #16 0.000 H321 #17 0.000 H331 #18 0.000 H611 #19 0.000 H621 #20 0.000 H631 #21 0.000 H751 #22 0.000 H752 #23 0.000 H761 #24 0.000 H762 #25 0.000 H763 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -2.84099 Bond Stretching 2.75460 Angle Bending 18.17839 Out-of-Plane Bending -1.89251 Stretch-Bend -0.39992 Bond Torsion Rotatable Bonds -2.10139 Ring Bonds 2.03801 Total Torsion -0.06338 Nonbonded vdW Repulsion 27.41518 vdW Attraction -18.65800 Net vdW 8.75719 Electrostatic -30.17536 RMS gradient = 2.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N11 #1 N21 #2 9 9 0 1.279 1.243 0.036 0.615 7.256 N11 #1 C711 #8 9 63 1 1.351 1.345 0.006 0.018 6.824 N21 #2 N31 #3 9 10 0 1.406 1.347 0.059 0.985 4.480 N31 #3 N41 #4 10 39 0 1.340 1.352 -0.012 0.047 4.382 N31 #3 C311 #9 10 1 0 1.439 1.436 0.003 0.003 4.664 N41 #4 N51 #5 39 65 0 1.324 1.339 -0.015 0.093 5.513 N41 #4 C711 #8 39 63 0 1.335 1.364 -0.029 0.392 6.301 N51 #5 C61 #6 65 64 0 1.350 1.335 0.015 0.137 8.258 C61 #6 C71 #7 64 64 0 1.442 1.418 0.024 0.170 4.313 C61 #6 C611 #10 64 1 0 1.486 1.469 0.017 0.094 4.518 C71 #7 C711 #8 64 63 0 1.372 1.377 -0.005 0.012 7.118 C71 #7 C731 #12 64 3 1 1.443 1.431 0.012 0.057 5.288 C311 #9 H311 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C311 #9 H321 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C311 #9 H331 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C611 #10 H611 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C611 #10 H621 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C611 #10 H631 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 O721 #11 C731 #12 7 3 0 1.225 1.222 0.003 0.008 12.950 C731 #12 O741 #13 3 6 0 1.363 1.355 0.008 0.026 5.801 O741 #13 C751 #14 6 1 0 1.432 1.418 0.014 0.067 5.047 C751 #14 C761 #15 1 1 0 1.516 1.508 0.008 0.020 4.258 C751 #14 H751 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C751 #14 H752 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C761 #15 H761 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C761 #15 H762 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C761 #15 H763 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.7546 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N21 N11 #1 C711 9 9 63 1 108.199 112.325 -4.126 0.507 1.320 N11 N21 #2 N31 9 9 10 0 108.828 109.154 -0.326 0.004 1.518 N21 N31 #3 N41 9 10 39 0 105.893 115.309 -9.416 2.713 1.310 N21 N31 #3 C311 9 10 1 0 116.788 117.005 -0.217 0.001 1.132 N41 N31 #3 C311 39 10 1 0 122.332 120.838 1.494 0.051 1.060 N31 N41 #4 N51 10 39 65 0 135.610 124.961 10.649 2.573 1.118 N31 N41 #4 C711 10 39 63 0 107.482 119.788 -12.306 3.998 1.109 N51 N41 #4 C711 65 39 63 0 116.848 112.087 4.761 0.617 1.284 N41 N51 #5 C61 39 65 64 0 101.601 101.550 0.051 0.000 1.738 N51 C61 #6 C71 65 64 64 0 112.362 113.570 -1.208 0.030 0.916 N51 C61 #6 C611 65 64 1 0 120.039 120.640 -0.601 0.008 0.963 C71 C61 #6 C611 64 64 1 0 127.599 128.061 -0.462 0.004 0.766 C61 C71 #7 C711 64 64 63 0 102.976 108.239 -5.263 0.545 0.866 C61 C71 #7 C731 64 64 3 1 128.804 128.286 0.518 0.005 0.774 C711 C71 #7 C731 63 64 3 1 128.220 124.890 3.330 0.197 0.828 N11 C711 #8 N41 9 63 39 1 109.255 121.741 -12.486 3.968 1.068 N11 C711 #8 C71 9 63 64 1 144.533 134.237 10.296 1.734 0.804 N41 C711 #8 C71 39 63 64 0 106.212 107.255 -1.043 0.020 0.813 N31 C311 #9 H311 10 1 5 0 109.714 107.646 2.068 0.068 0.740 N31 C311 #9 H321 10 1 5 0 109.073 107.646 1.427 0.033 0.740 N31 C311 #9 H331 10 1 5 0 109.400 107.646 1.754 0.049 0.740 H311 C311 #9 H321 5 1 5 0 109.786 108.836 0.950 0.010 0.516 H311 C311 #9 H331 5 1 5 0 109.903 108.836 1.067 0.013 0.516 H321 C311 #9 H331 5 1 5 0 108.945 108.836 0.109 0.000 0.516 C61 C611 #10 H611 64 1 5 0 110.398 110.457 -0.059 0.000 0.622 C61 C611 #10 H621 64 1 5 0 110.405 110.457 -0.052 0.000 0.622 C61 C611 #10 H631 64 1 5 0 111.484 110.457 1.027 0.014 0.622 H611 C611 #10 H621 5 1 5 0 108.642 108.836 -0.194 0.000 0.516 H611 C611 #10 H631 5 1 5 0 107.906 108.836 -0.930 0.010 0.516 H621 C611 #10 H631 5 1 5 0 107.905 108.836 -0.931 0.010 0.516 C71 C731 #12 O721 64 3 7 1 122.907 124.133 -1.226 0.036 1.071 C71 C731 #12 O741 64 3 6 1 112.877 111.993 0.884 0.022 1.267 O721 C731 #12 O741 7 3 6 0 124.216 124.425 -0.209 0.001 1.155 C731 O741 #13 C751 3 6 1 0 114.575 108.055 6.520 0.821 0.923 O741 C751 #14 C761 6 1 1 0 108.151 108.133 0.018 0.000 0.992 O741 C751 #14 H751 6 1 5 0 109.739 108.577 1.162 0.023 0.781 O741 C751 #14 H752 6 1 5 0 109.736 108.577 1.159 0.023 0.781 C761 C751 #14 H751 1 1 5 0 109.729 110.549 -0.820 0.009 0.636 C761 C751 #14 H752 1 1 5 0 109.732 110.549 -0.817 0.009 0.636 H751 C751 #14 H752 5 1 5 0 109.731 108.836 0.895 0.009 0.516 C751 C761 #15 H761 1 1 5 0 110.608 110.549 0.059 0.000 0.636 C751 C761 #15 H762 1 1 5 0 110.909 110.549 0.360 0.002 0.636 C751 C761 #15 H763 1 1 5 0 110.605 110.549 0.056 0.000 0.636 H761 C761 #15 H762 5 1 5 0 108.856 108.836 0.020 0.000 0.516 H761 C761 #15 H763 5 1 5 0 106.894 108.836 -1.942 0.043 0.516 H762 C761 #15 H763 5 1 5 0 108.857 108.836 0.021 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 18.1784 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N21 N11 #1 C711 9 9 63 2 108.199 -4.126 0.036 -0.110 0.300 C711 N11 #1 N21 63 9 9 2 108.199 -4.126 0.006 -0.019 0.300 N11 N21 #2 N31 9 9 10 0 108.828 -0.326 0.036 -0.009 0.300 N31 N21 #2 N11 10 9 9 0 108.828 -0.326 0.059 -0.014 0.300 N21 N31 #3 N41 9 10 39 0 105.893 -9.416 0.059 -0.415 0.300 N41 N31 #3 N21 39 10 9 0 105.893 -9.416 -0.012 0.085 0.300 N21 N31 #3 C311 9 10 1 0 116.788 -0.217 0.059 -0.010 0.300 C311 N31 #3 N21 1 10 9 0 116.788 -0.217 0.003 -0.001 0.300 N41 N31 #3 C311 39 10 1 0 122.332 1.494 -0.012 -0.014 0.300 C311 N31 #3 N41 1 10 39 0 122.332 1.494 0.003 0.004 0.300 N31 N41 #4 N51 10 39 65 0 135.610 10.649 -0.012 -0.096 0.300 N51 N41 #4 N31 65 39 10 0 135.610 10.649 -0.015 -0.121 0.300 N31 N41 #4 C711 10 39 63 0 107.482 -12.306 -0.012 0.111 0.300 C711 N41 #4 N31 63 39 10 0 107.482 -12.306 -0.029 0.265 0.300 N51 N41 #4 C711 65 39 63 0 116.848 4.761 -0.015 -0.091 0.506 C711 N41 #4 N51 63 39 65 0 116.848 4.761 -0.029 -0.253 0.741 N41 N51 #5 C61 39 65 64 0 101.601 0.051 -0.015 -0.001 0.528 C61 N51 #5 N41 64 65 39 0 101.601 0.051 0.015 0.001 0.644 N51 C61 #6 C71 65 64 64 0 112.362 -1.208 0.015 -0.019 0.403 C71 C61 #6 N51 64 64 65 0 112.362 -1.208 0.024 -0.006 0.079 N51 C61 #6 C611 65 64 1 0 120.039 -0.601 0.015 -0.007 0.300 C611 C61 #6 N51 1 64 65 0 120.039 -0.601 0.017 -0.008 0.300 C71 C61 #6 C611 64 64 1 0 127.599 -0.462 0.024 -0.008 0.300 C611 C61 #6 C71 1 64 64 0 127.599 -0.462 0.017 -0.006 0.300 C61 C71 #7 C711 64 64 63 0 102.976 -5.263 0.024 -0.010 0.030 C711 C71 #7 C61 63 64 64 0 102.976 -5.263 -0.005 0.013 0.206 C61 C71 #7 C731 64 64 3 1 128.804 0.518 0.024 0.009 0.300 C731 C71 #7 C61 3 64 64 1 128.804 0.518 0.012 0.005 0.300 C711 C71 #7 C731 63 64 3 1 128.220 3.330 -0.005 -0.012 0.300 C731 C71 #7 C711 3 64 63 1 128.220 3.330 0.012 0.031 0.300 N11 C711 #8 N41 9 63 39 1 109.255 -12.486 0.006 -0.057 0.300 N41 C711 #8 N11 39 63 9 1 109.255 -12.486 -0.029 0.269 0.300 N11 C711 #8 C71 9 63 64 1 144.533 10.296 0.006 0.047 0.300 C71 C711 #8 N11 64 63 9 1 144.533 10.296 -0.005 -0.037 0.300 N41 C711 #8 C71 39 63 64 0 106.212 -1.043 -0.029 0.032 0.422 C71 C711 #8 N41 64 63 39 0 106.212 -1.043 -0.005 0.005 0.409 N31 C311 #9 H311 10 1 5 0 109.714 2.068 0.003 0.004 0.261 H311 C311 #9 N31 5 1 10 0 109.714 2.068 0.001 0.000 0.043 N31 C311 #9 H321 10 1 5 0 109.073 1.427 0.003 0.003 0.261 H321 C311 #9 N31 5 1 10 0 109.073 1.427 0.001 0.000 0.043 N31 C311 #9 H331 10 1 5 0 109.400 1.754 0.003 0.004 0.261 H331 C311 #9 N31 5 1 10 0 109.400 1.754 0.001 0.000 0.043 H311 C311 #9 H321 5 1 5 0 109.786 0.950 0.001 0.000 0.115 H321 C311 #9 H311 5 1 5 0 109.786 0.950 0.001 0.000 0.115 H311 C311 #9 H331 5 1 5 0 109.903 1.067 0.001 0.000 0.115 H331 C311 #9 H311 5 1 5 0 109.903 1.067 0.001 0.000 0.115 H321 C311 #9 H331 5 1 5 0 108.945 0.109 0.001 0.000 0.115 H331 C311 #9 H321 5 1 5 0 108.945 0.109 0.001 0.000 0.115 C61 C611 #10 H611 64 1 5 0 110.398 -0.059 0.017 -0.001 0.300 H611 C611 #10 C61 5 1 64 0 110.398 -0.059 0.001 0.000 0.100 C61 C611 #10 H621 64 1 5 0 110.405 -0.052 0.017 -0.001 0.300 H621 C611 #10 C61 5 1 64 0 110.405 -0.052 0.001 0.000 0.100 C61 C611 #10 H631 64 1 5 0 111.484 1.027 0.017 0.013 0.300 H631 C611 #10 C61 5 1 64 0 111.484 1.027 0.002 0.001 0.100 H611 C611 #10 H621 5 1 5 0 108.642 -0.194 0.001 0.000 0.115 H621 C611 #10 H611 5 1 5 0 108.642 -0.194 0.001 0.000 0.115 H611 C611 #10 H631 5 1 5 0 107.906 -0.930 0.001 0.000 0.115 H631 C611 #10 H611 5 1 5 0 107.906 -0.930 0.002 -0.001 0.115 H621 C611 #10 H631 5 1 5 0 107.905 -0.931 0.001 0.000 0.115 H631 C611 #10 H621 5 1 5 0 107.905 -0.931 0.002 -0.001 0.115 C71 C731 #12 O721 64 3 7 2 122.907 -1.226 0.012 -0.011 0.300 O721 C731 #12 C71 7 3 64 2 122.907 -1.226 0.003 -0.003 0.300 C71 C731 #12 O741 64 3 6 2 112.877 0.884 0.012 0.008 0.300 O741 C731 #12 C71 6 3 64 2 112.877 0.884 0.008 0.005 0.300 O721 C731 #12 O741 7 3 6 0 124.216 -0.209 0.003 -0.001 0.578 O741 C731 #12 O721 6 3 7 0 124.216 -0.209 0.008 -0.002 0.494 C731 O741 #13 C751 3 6 1 0 114.575 6.520 0.008 0.033 0.252 C751 O741 #13 C731 1 6 3 0 114.575 6.520 0.014 -0.035 -0.153 O741 C751 #14 C761 6 1 1 0 108.151 0.018 0.014 0.000 0.417 C761 C751 #14 O741 1 1 6 0 108.151 0.018 0.008 0.000 0.173 O741 C751 #14 H751 6 1 5 0 109.739 1.162 0.014 0.018 0.436 H751 C751 #14 O741 5 1 6 0 109.739 1.162 0.003 0.000 0.013 O741 C751 #14 H752 6 1 5 0 109.736 1.159 0.014 0.018 0.436 H752 C751 #14 O741 5 1 6 0 109.736 1.159 0.003 0.000 0.013 C761 C751 #14 H751 1 1 5 0 109.729 -0.820 0.008 -0.004 0.227 H751 C751 #14 C761 5 1 1 0 109.729 -0.820 0.003 0.000 0.070 C761 C751 #14 H752 1 1 5 0 109.732 -0.817 0.008 -0.004 0.227 H752 C751 #14 C761 5 1 1 0 109.732 -0.817 0.003 0.000 0.070 H751 C751 #14 H752 5 1 5 0 109.731 0.895 0.003 0.001 0.115 H752 C751 #14 H751 5 1 5 0 109.731 0.895 0.003 0.001 0.115 C751 C761 #15 H761 1 1 5 0 110.608 0.059 0.008 0.000 0.227 H761 C761 #15 C751 5 1 1 0 110.608 0.059 0.002 0.000 0.070 C751 C761 #15 H762 1 1 5 0 110.909 0.360 0.008 0.002 0.227 H762 C761 #15 C751 5 1 1 0 110.909 0.360 0.001 0.000 0.070 C751 C761 #15 H763 1 1 5 0 110.605 0.056 0.008 0.000 0.227 H763 C761 #15 C751 5 1 1 0 110.605 0.056 0.002 0.000 0.070 H761 C761 #15 H762 5 1 5 0 108.856 0.020 0.002 0.000 0.115 H762 C761 #15 H761 5 1 5 0 108.856 0.020 0.001 0.000 0.115 H761 C761 #15 H763 5 1 5 0 106.894 -1.942 0.002 -0.001 0.115 H763 C761 #15 H761 5 1 5 0 106.894 -1.942 0.002 -0.001 0.115 H762 C761 #15 H763 5 1 5 0 108.857 0.021 0.001 0.000 0.115 H763 C761 #15 H762 5 1 5 0 108.857 0.021 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3999 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N21 N31 N41 C311 #9 9 10 39 1 34.968 -0.536 -0.020 N21 N31 C311 N41 #4 9 10 1 39 -38.132 -0.638 -0.020 N41 N31 C311 N21 #2 39 10 1 9 40.718 -0.727 -0.020 N31 N41 N51 C711 #8 10 39 65 63 2.889 0.004 0.020 N31 N41 C711 N51 #5 10 39 63 65 -2.119 0.002 0.020 N51 N41 C711 N31 #3 65 39 63 10 2.265 0.002 0.020 N51 C61 C71 C611 #10 65 64 64 1 -0.126 0.000 0.040 N51 C61 C611 C71 #7 65 64 1 64 0.135 0.000 0.040 C71 C61 C611 N51 #5 64 64 1 65 -0.147 0.000 0.040 C61 C71 C711 C731 #12 64 64 63 3 0.000 0.000 0.040 C61 C71 C731 C711 #8 64 64 3 63 0.000 0.000 0.040 C711 C71 C731 C61 #6 63 64 3 64 0.000 0.000 0.040 N11 C711 N41 C71 #7 9 63 39 64 -0.114 0.000 0.050 N11 C711 C71 N41 #4 9 63 64 39 0.185 0.000 0.050 N41 C711 C71 N11 #1 39 63 64 9 -0.112 0.000 0.050 C71 C731 O721 O741 #13 64 3 7 6 -0.074 0.000 0.127 C71 C731 O741 O721 #11 64 3 6 7 0.068 0.000 0.127 O721 C731 O741 C71 #7 7 3 6 64 -0.075 0.000 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.8925 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N11 N21 #2 N31 #3 N41 9 9 10 39 0 -6.087 0.067 0.000 6.000 0.000 N11 N21 #2 N31 #3 C311 9 9 10 1 0 -146.144 1.862 0.000 6.000 0.000 N11 C711 #8 N41 #4 N31 9 63 39 10 0 -2.226 0.006 0.000 4.000 0.000 N11 C711 #8 N41 #4 N51 9 63 39 65 0 -179.852 0.000 0.000 4.000 0.000 N11 C711 #8 C71 #7 C61 9 63 64 64 0 -179.932 0.000 0.000 7.000 0.000 N11 C711 #8 C71 #7 C731 9 63 64 3 0 0.109 0.000 0.000 7.000 0.000 N21 N11 #1 C711 #8 N41 9 9 63 39 1 -1.683 0.002 0.000 1.800 0.000 N21 N11 #1 C711 #8 C71 9 9 63 64 1 178.121 0.002 0.000 1.800 0.000 N21 N31 #3 N41 #4 N51 9 10 39 65 0 -178.133 0.000 0.000 0.000 0.000 N21 N31 #3 N41 #4 C711 9 10 39 63 0 4.897 0.000 0.000 0.000 0.000 N21 N31 #3 C311 #9 H311 9 10 1 5 0 67.511 0.011 0.000 0.000 0.300 N21 N31 #3 C311 #9 H321 9 10 1 5 0 -52.779 0.011 0.000 0.000 0.300 N21 N31 #3 C311 #9 H331 9 10 1 5 0 -171.853 0.013 0.000 0.000 0.300 N31 N21 #2 N11 #1 C711 10 9 9 63 0 4.751 0.082 0.000 12.000 0.000 N31 N41 #4 N51 #5 C61 10 39 65 64 0 -177.037 0.011 0.000 4.000 0.000 N31 N41 #4 C711 #8 C71 10 39 63 64 0 177.892 0.005 0.000 4.000 0.000 N41 N31 #3 C311 #9 H311 39 10 1 5 0 -65.538 0.006 0.000 0.000 0.300 N41 N31 #3 C311 #9 H321 39 10 1 5 0 174.172 0.007 0.000 0.000 0.300 N41 N31 #3 C311 #9 H331 39 10 1 5 0 55.097 0.005 0.000 0.000 0.300 N41 N51 #5 C61 #6 C71 39 65 64 64 0 0.176 0.000 0.000 7.000 0.000 N41 N51 #5 C61 #6 C611 39 65 64 1 0 -179.970 0.000 0.000 7.000 0.000 N41 C711 #8 C71 #7 C61 39 63 64 64 0 -0.125 0.000 0.000 7.000 0.000 N41 C711 #8 C71 #7 C731 39 63 64 3 0 179.915 0.000 0.000 7.000 0.000 N51 N41 #4 N31 #3 C311 65 39 10 1 0 -40.841 0.000 0.000 0.000 0.000 N51 N41 #4 C711 #8 C71 65 39 63 64 0 0.267 0.000 0.000 4.000 0.000 N51 C61 #6 C71 #7 C711 65 64 64 63 0 -0.034 0.000 0.000 7.000 0.000 N51 C61 #6 C71 #7 C731 65 64 64 3 0 179.925 0.000 0.000 7.000 0.000 N51 C61 #6 C611 #10 H611 65 64 1 5 0 120.042 0.000 0.000 0.000 0.000 N51 C61 #6 C611 #10 H621 65 64 1 5 0 -119.813 0.000 0.000 0.000 0.000 N51 C61 #6 C611 #10 H631 65 64 1 5 0 0.116 0.000 0.000 0.000 0.000 C61 N51 #5 N41 #4 C711 64 65 39 63 0 -0.275 0.000 0.000 4.000 0.000 C61 C71 #7 C731 #12 O721 64 64 3 7 1 0.143 0.000 0.000 2.500 0.000 C61 C71 #7 C731 #12 O741 64 64 3 6 1 -179.938 0.000 0.000 2.500 0.000 C71 C61 #6 C611 #10 H611 64 64 1 5 0 -60.129 0.000 0.000 0.000 0.000 C71 C61 #6 C611 #10 H621 64 64 1 5 0 60.017 0.000 0.000 0.000 0.000 C71 C61 #6 C611 #10 H631 64 64 1 5 0 179.946 0.000 0.000 0.000 0.000 C71 C731 #12 O741 #13 C751 64 3 6 1 2 179.910 0.000 0.000 5.500 0.000 C711 N41 #4 N31 #3 C311 63 39 10 1 0 142.188 0.000 0.000 0.000 0.000 C711 C71 #7 C61 #6 C611 63 64 64 1 0 -179.875 0.000 0.000 7.000 0.000 C711 C71 #7 C731 #12 O721 63 64 3 7 1 -179.907 0.000 0.000 2.500 0.000 C711 C71 #7 C731 #12 O741 63 64 3 6 1 0.012 0.000 0.000 2.500 0.000 C611 C61 #6 C71 #7 C731 1 64 64 3 0 0.085 0.000 0.000 7.000 0.000 O721 C731 #12 O741 #13 C751 7 3 6 1 0 -0.172 -0.253 0.682 7.184 -0.935 C731 O741 #13 C751 #14 C761 3 6 1 1 0 -179.928 0.000 -0.547 0.000 0.320 C731 O741 #13 C751 #14 H751 3 6 1 5 0 -60.255 0.428 0.572 0.000 -0.304 C731 O741 #13 C751 #14 H752 3 6 1 5 0 60.396 0.427 0.572 0.000 -0.304 O741 C751 #14 C761 #15 H761 6 1 1 5 0 59.118 0.295 -0.654 1.072 0.279 O741 C751 #14 C761 #15 H762 6 1 1 5 0 -179.998 0.000 -0.654 1.072 0.279 O741 C751 #14 C761 #15 H763 6 1 1 5 0 -59.116 0.295 -0.654 1.072 0.279 H751 C751 #14 C761 #15 H761 5 1 1 5 0 -60.562 -0.839 0.284 -1.386 0.314 H751 C751 #14 C761 #15 H762 5 1 1 5 0 60.321 -0.834 0.284 -1.386 0.314 H751 C751 #14 C761 #15 H763 5 1 1 5 0 -178.796 0.000 0.284 -1.386 0.314 H752 C751 #14 C761 #15 H761 5 1 1 5 0 178.796 0.000 0.284 -1.386 0.314 H752 C751 #14 C761 #15 H762 5 1 1 5 0 -60.320 -0.834 0.284 -1.386 0.314 H752 C751 #14 C761 #15 H763 5 1 1 5 0 60.562 -0.839 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -0.0634 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -23.520 8.757 27.415 -18.658 -30.175 -2.101 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N51 #5 N11 #1 3.420 -0.002 0.305 -0.307 6.393 3.841 0.072 N51 #5 N21 #2 3.510 -0.037 0.222 -0.259 3.065 3.841 0.072 C61 #6 N11 #1 3.551 0.009 0.304 -0.295 -0.939 4.015 0.066 C61 #6 N21 #2 4.085 -0.065 0.053 -0.118 -0.537 4.015 0.066 C61 #6 N31 #3 3.409 0.144 0.563 -0.419 -2.934 4.055 0.068 C71 #7 N21 #2 3.503 0.036 0.359 -0.323 0.374 4.015 0.066 C71 #7 N31 #3 3.352 0.215 0.683 -0.468 2.381 4.055 0.068 C311 #9 N11 #1 3.432 0.003 0.304 -0.301 -2.704 3.867 0.069 C311 #9 N51 #5 3.158 0.358 0.922 -0.563 -16.470 3.914 0.070 C311 #9 C61 #6 4.327 -0.059 0.031 -0.090 2.454 4.075 0.067 C311 #9 C71 #7 4.534 -0.049 0.017 -0.066 -1.870 4.075 0.067 C311 #9 C711 #8 3.443 0.124 0.522 -0.398 -0.548 4.075 0.067 C611 #10 N41 #4 3.500 0.011 0.325 -0.313 9.012 3.961 0.070 C611 #10 C711 #8 3.658 -0.014 0.255 -0.269 -0.311 4.075 0.067 O721 #11 C61 #6 3.014 0.664 1.328 -0.664 -4.995 3.916 0.061 O721 #11 C711 #8 3.631 -0.042 0.157 -0.199 0.987 3.916 0.061 O721 #11 C611 #10 3.076 0.243 0.722 -0.479 -10.959 3.747 0.067 C731 #12 N11 #1 3.384 0.045 0.388 -0.343 -7.366 3.892 0.069 C731 #12 N41 #4 3.577 -0.015 0.267 -0.282 39.268 3.984 0.070 C731 #12 N51 #5 3.717 -0.059 0.145 -0.203 -37.665 3.938 0.070 C731 #12 C611 #10 3.254 0.245 0.732 -0.486 10.998 3.961 0.068 O741 #13 N11 #1 3.116 0.129 0.559 -0.430 5.683 3.682 0.073 O741 #13 N41 #4 4.117 -0.058 0.025 -0.082 -24.318 3.799 0.070 O741 #13 C61 #6 3.733 -0.055 0.122 -0.177 -3.051 3.936 0.063 O741 #13 C711 #8 2.828 1.655 2.718 -1.062 0.953 3.936 0.063 C751 #14 N11 #1 4.464 -0.043 0.011 -0.054 -2.596 3.867 0.069 C751 #14 C71 #7 3.644 -0.008 0.268 -0.276 -1.624 4.075 0.067 C751 #14 C711 #8 4.259 -0.062 0.038 -0.100 -0.552 4.075 0.067 C751 #14 O721 #11 2.663 1.990 3.198 -1.209 -14.652 3.747 0.067 C761 #15 O721 #11 4.156 -0.050 0.017 -0.067 0.000 3.747 0.067 C761 #15 C731 #12 3.645 -0.041 0.192 -0.233 0.000 3.961 0.068 H311 #16 N11 #1 3.620 -0.030 0.019 -0.049 0.000 3.489 0.031 H311 #16 N21 #2 2.758 0.226 0.512 -0.286 0.000 3.489 0.031 H311 #16 N41 #4 2.784 0.330 0.648 -0.318 0.000 3.633 0.028 H311 #16 N51 #5 3.444 -0.028 0.046 -0.074 0.000 3.563 0.030 H311 #16 C711 #8 3.629 -0.023 0.043 -0.066 0.000 3.793 0.025 H321 #17 N21 #2 2.642 0.427 0.805 -0.378 0.000 3.489 0.031 H321 #17 N41 #4 3.316 -0.014 0.089 -0.103 0.000 3.633 0.028 H331 #18 N21 #2 3.337 -0.029 0.055 -0.083 0.000 3.489 0.031 H331 #18 N41 #4 2.712 0.470 0.847 -0.377 0.000 3.633 0.028 H331 #18 N51 #5 2.987 0.068 0.255 -0.187 0.000 3.563 0.030 H331 #18 C711 #8 3.951 -0.023 0.015 -0.038 0.000 3.793 0.025 H611 #19 N51 #5 3.177 -0.002 0.124 -0.126 0.000 3.563 0.030 H611 #19 C71 #7 2.956 0.223 0.470 -0.247 0.000 3.793 0.025 H611 #19 O721 #11 2.881 0.012 0.180 -0.168 0.000 3.280 0.036 H611 #19 C731 #12 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027 H621 #20 N51 #5 3.175 -0.001 0.125 -0.126 0.000 3.563 0.030 H621 #20 C71 #7 2.956 0.223 0.471 -0.248 0.000 3.793 0.025 H621 #20 O721 #11 2.883 0.011 0.179 -0.168 0.000 3.280 0.036 H621 #20 C731 #12 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027 H631 #21 N41 #4 3.829 -0.026 0.014 -0.040 0.000 3.633 0.028 H631 #21 N51 #5 2.568 0.758 1.252 -0.494 0.000 3.563 0.030 H631 #21 C71 #7 3.511 -0.017 0.065 -0.081 0.000 3.793 0.025 H751 #22 C71 #7 3.974 -0.023 0.013 -0.036 0.000 3.793 0.025 H751 #22 O721 #11 2.639 0.194 0.491 -0.296 0.000 3.280 0.036 H751 #22 C731 #12 2.635 0.650 1.088 -0.438 0.000 3.633 0.027 H752 #23 C71 #7 3.976 -0.023 0.013 -0.036 0.000 3.793 0.025 H752 #23 O721 #11 2.639 0.194 0.491 -0.297 0.000 3.280 0.036 H752 #23 C731 #12 2.636 0.647 1.085 -0.437 0.000 3.633 0.027 H761 #24 O741 #13 2.642 0.235 0.548 -0.314 0.000 3.325 0.035 H761 #24 H751 #22 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H761 #24 H752 #23 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H762 #25 O741 #13 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035 H762 #25 H751 #22 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H762 #25 H752 #23 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H763 #26 O741 #13 2.642 0.235 0.549 -0.314 0.000 3.325 0.035 H763 #26 H751 #22 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H763 #26 H752 #23 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TETRAMETHYLAMMONIUM HEXACYANOTRIMETHYLENECYCLOPROPANIDE (TR 981051407 New Structure Name/Conformational Index: CIPYAB10 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 C=C C5 #5 C=C C6 #6 C=C C7 #7 CSP C8 #8 CSP C9 #9 CSP C10 #10 CSP C11 #11 CSP C12 #12 CSP N1 #13 NSP N2 #14 NSP N3 #15 NSP N4 #16 NSP N5 #17 NSP N6 #18 NSP OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 2 C5 #5 2 C6 #6 2 C7 #7 4 C8 #8 4 C9 #9 4 C10 #10 4 C11 #11 4 C12 #12 4 N1 #13 42 N2 #14 42 N3 #15 42 N4 #16 42 N5 #17 42 N6 #18 42 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000 N5 #17 0.000 N6 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.130 C5 #5 0.130 C6 #6 0.130 C7 #7 0.492 C8 #8 0.492 C9 #9 0.492 C10 #10 0.492 C11 #11 0.492 C12 #12 0.492 N1 #13 -0.557 N2 #14 -0.557 N3 #15 -0.557 N4 #16 -0.557 N5 #17 -0.557 N6 #18 -0.557 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 34.87237 Bond Stretching 1.50035 Angle Bending 65.40726 Out-of-Plane Bending 0.00000 Stretch-Bend -4.40405 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 2.91300 Total Torsion 2.91300 Nonbonded vdW Repulsion 17.75503 vdW Attraction -16.48622 Net vdW 1.26882 Electrostatic -31.81300 RMS gradient = 5.89E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 1 1.399 1.430 -0.031 0.392 5.310 C1 #1 C3 #3 2 2 1 1.399 1.430 -0.031 0.393 5.310 C1 #1 C4 #4 2 2 0 1.322 1.333 -0.011 0.091 9.505 C2 #2 C3 #3 2 2 1 1.399 1.430 -0.031 0.392 5.310 C2 #2 C5 #5 2 2 0 1.322 1.333 -0.011 0.090 9.505 C3 #3 C6 #6 2 2 0 1.322 1.333 -0.011 0.090 9.505 C4 #4 C7 #7 2 4 1 1.419 1.415 0.004 0.007 5.657 C4 #4 C8 #8 2 4 1 1.419 1.415 0.004 0.007 5.657 C5 #5 C9 #9 2 4 1 1.419 1.415 0.004 0.007 5.657 C5 #5 C10 #10 2 4 1 1.419 1.415 0.004 0.007 5.657 C6 #6 C11 #11 2 4 1 1.419 1.415 0.004 0.007 5.657 C6 #6 C12 #12 2 4 1 1.419 1.415 0.004 0.007 5.657 C7 #7 N1 #13 4 42 0 1.159 1.160 -0.001 0.002 16.582 C8 #8 N2 #14 4 42 0 1.159 1.160 -0.001 0.002 16.582 C9 #9 N3 #15 4 42 0 1.159 1.160 -0.001 0.002 16.582 C10 #10 N4 #16 4 42 0 1.159 1.160 -0.001 0.002 16.582 C11 #11 N5 #17 4 42 0 1.159 1.160 -0.001 0.002 16.582 C12 #12 N6 #18 4 42 0 1.159 1.160 -0.001 0.002 16.582 TOTAL BOND STRAIN ENERGY = 1.5003 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 2 2 2 6 60.000 60.549 -0.549 0.001 0.173 C2 C1 #1 C4 2 2 2 1 150.002 121.550 28.452 10.623 0.747 C3 C1 #1 C4 2 2 2 1 149.998 121.550 28.448 10.621 0.747 C1 C2 #2 C3 2 2 2 6 59.998 60.549 -0.551 0.001 0.173 C1 C2 #2 C5 2 2 2 1 149.997 121.550 28.447 10.620 0.747 C3 C2 #2 C5 2 2 2 1 150.005 121.550 28.455 10.625 0.747 C1 C3 #3 C2 2 2 2 6 60.002 60.549 -0.547 0.001 0.173 C1 C3 #3 C6 2 2 2 1 150.002 121.550 28.452 10.623 0.747 C2 C3 #3 C6 2 2 2 1 149.997 121.550 28.447 10.620 0.747 C1 C4 #4 C7 2 2 4 1 120.596 121.053 -0.457 0.004 0.902 C1 C4 #4 C8 2 2 4 1 120.591 121.053 -0.462 0.004 0.902 C7 C4 #4 C8 4 2 4 2 118.813 124.158 -5.345 0.541 0.832 C2 C5 #5 C9 2 2 4 1 120.594 121.053 -0.459 0.004 0.902 C2 C5 #5 C10 2 2 4 1 120.588 121.053 -0.465 0.004 0.902 C9 C5 #5 C10 4 2 4 2 118.818 124.158 -5.340 0.540 0.832 C3 C6 #6 C11 2 2 4 1 120.593 121.053 -0.460 0.004 0.902 C3 C6 #6 C12 2 2 4 1 120.593 121.053 -0.460 0.004 0.902 C11 C6 #6 C12 4 2 4 2 118.814 124.158 -5.344 0.540 0.832 C4 C7 #7 N1 2 4 42 1 179.350 180.000 -0.650 0.004 0.474 C4 C8 #8 N2 2 4 42 1 179.359 180.000 -0.641 0.004 0.474 C5 C9 #9 N3 2 4 42 1 179.357 180.000 -0.643 0.004 0.474 C5 C10 #10 N4 2 4 42 1 179.358 180.000 -0.642 0.004 0.474 C6 C11 #11 N5 2 4 42 1 179.354 180.000 -0.646 0.004 0.474 C6 C12 #12 N6 2 4 42 1 179.351 180.000 -0.649 0.004 0.474 TOTAL ANGLE STRAIN ENERGY = 65.4073 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300 C3 C1 #1 C2 2 2 2 8 60.000 -0.549 -0.031 0.013 0.300 C2 C1 #1 C4 2 2 2 1 150.002 28.452 -0.031 -0.554 0.250 C4 C1 #1 C2 2 2 2 1 150.002 28.452 -0.011 -0.178 0.219 C3 C1 #1 C4 2 2 2 1 149.998 28.448 -0.031 -0.555 0.250 C4 C1 #1 C3 2 2 2 1 149.998 28.448 -0.011 -0.178 0.219 C1 C2 #2 C3 2 2 2 8 59.998 -0.551 -0.031 0.013 0.300 C3 C2 #2 C1 2 2 2 8 59.998 -0.551 -0.031 0.013 0.300 C1 C2 #2 C5 2 2 2 1 149.997 28.447 -0.031 -0.554 0.250 C5 C2 #2 C1 2 2 2 1 149.997 28.447 -0.011 -0.177 0.219 C3 C2 #2 C5 2 2 2 1 150.005 28.455 -0.031 -0.555 0.250 C5 C2 #2 C3 2 2 2 1 150.005 28.455 -0.011 -0.177 0.219 C1 C3 #3 C2 2 2 2 8 60.002 -0.547 -0.031 0.013 0.300 C2 C3 #3 C1 2 2 2 8 60.002 -0.547 -0.031 0.013 0.300 C1 C3 #3 C6 2 2 2 1 150.002 28.452 -0.031 -0.555 0.250 C6 C3 #3 C1 2 2 2 1 150.002 28.452 -0.011 -0.177 0.219 C2 C3 #3 C6 2 2 2 1 149.997 28.447 -0.031 -0.555 0.250 C6 C3 #3 C2 2 2 2 1 149.997 28.447 -0.011 -0.177 0.219 C1 C4 #4 C7 2 2 4 2 120.596 -0.457 -0.011 0.004 0.300 C7 C4 #4 C1 4 2 2 2 120.596 -0.457 0.004 -0.001 0.300 C1 C4 #4 C8 2 2 4 2 120.591 -0.462 -0.011 0.004 0.300 C8 C4 #4 C1 4 2 2 2 120.591 -0.462 0.004 -0.001 0.300 C7 C4 #4 C8 4 2 4 3 118.813 -5.345 0.004 -0.017 0.300 C8 C4 #4 C7 4 2 4 3 118.813 -5.345 0.004 -0.017 0.300 C2 C5 #5 C9 2 2 4 2 120.594 -0.459 -0.011 0.004 0.300 C9 C5 #5 C2 4 2 2 2 120.594 -0.459 0.004 -0.001 0.300 C2 C5 #5 C10 2 2 4 2 120.588 -0.465 -0.011 0.004 0.300 C10 C5 #5 C2 4 2 2 2 120.588 -0.465 0.004 -0.001 0.300 C9 C5 #5 C10 4 2 4 3 118.818 -5.340 0.004 -0.017 0.300 C10 C5 #5 C9 4 2 4 3 118.818 -5.340 0.004 -0.017 0.300 C3 C6 #6 C11 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300 C11 C6 #6 C3 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300 C3 C6 #6 C12 2 2 4 2 120.593 -0.460 -0.011 0.004 0.300 C12 C6 #6 C3 4 2 2 2 120.593 -0.460 0.004 -0.001 0.300 C11 C6 #6 C12 4 2 4 3 118.814 -5.344 0.004 -0.017 0.300 C12 C6 #6 C11 4 2 4 3 118.814 -5.344 0.004 -0.017 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -4.4040 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C3 C4 #4 2 2 2 2 0.000 0.000 0.020 C2 C1 C4 C3 #3 2 2 2 2 0.000 0.000 0.020 C3 C1 C4 C2 #2 2 2 2 2 0.000 0.000 0.020 C1 C2 C3 C5 #5 2 2 2 2 0.000 0.000 0.020 C1 C2 C5 C3 #3 2 2 2 2 0.000 0.000 0.020 C3 C2 C5 C1 #1 2 2 2 2 0.000 0.000 0.020 C1 C3 C2 C6 #6 2 2 2 2 0.000 0.000 0.020 C1 C3 C6 C2 #2 2 2 2 2 0.000 0.000 0.020 C2 C3 C6 C1 #1 2 2 2 2 0.000 0.000 0.020 C1 C4 C7 C8 #8 2 2 4 4 0.000 0.000 0.020 C1 C4 C8 C7 #7 2 2 4 4 0.000 0.000 0.020 C7 C4 C8 C1 #1 4 2 4 2 0.000 0.000 0.020 C2 C5 C9 C10 #10 2 2 4 4 0.000 0.000 0.020 C2 C5 C10 C9 #9 2 2 4 4 0.000 0.000 0.020 C9 C5 C10 C2 #2 4 2 4 2 0.000 0.000 0.020 C3 C6 C11 C12 #12 2 2 4 4 0.000 0.000 0.020 C3 C6 C12 C11 #11 2 2 4 4 0.000 0.000 0.020 C11 C6 C12 C3 #3 4 2 4 2 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C6 2 2 2 2 1 179.997 0.000 0.094 1.621 0.877 C1 C2 #2 C5 #5 C9 2 2 2 4 0 0.003 0.000 0.000 12.000 0.000 C1 C2 #2 C5 #5 C10 2 2 2 4 0 179.998 0.000 0.000 12.000 0.000 C1 C3 #3 C2 #2 C5 2 2 2 2 1 -179.998 0.000 0.094 1.621 0.877 C1 C3 #3 C6 #6 C11 2 2 2 4 0 -179.999 0.000 0.000 12.000 0.000 C1 C3 #3 C6 #6 C12 2 2 2 4 0 -0.004 0.000 0.000 12.000 0.000 C2 C1 #1 C3 #3 C6 2 2 2 2 1 -179.997 0.000 0.094 1.621 0.877 C2 C1 #1 C4 #4 C7 2 2 2 4 0 179.995 0.000 0.000 12.000 0.000 C2 C1 #1 C4 #4 C8 2 2 2 4 0 -0.005 0.000 0.000 12.000 0.000 C2 C3 #3 C1 #1 C4 2 2 2 2 1 179.996 0.000 0.094 1.621 0.877 C2 C3 #3 C6 #6 C11 2 2 2 4 0 0.006 0.000 0.000 12.000 0.000 C2 C3 #3 C6 #6 C12 2 2 2 4 0 -179.999 0.000 0.000 12.000 0.000 C3 C1 #1 C2 #2 C5 2 2 2 2 1 179.998 0.000 0.094 1.621 0.877 C3 C1 #1 C4 #4 C7 2 2 2 4 0 0.001 0.000 0.000 12.000 0.000 C3 C1 #1 C4 #4 C8 2 2 2 4 0 -179.999 0.000 0.000 12.000 0.000 C3 C2 #2 C1 #1 C4 2 2 2 2 1 -179.996 0.000 0.094 1.621 0.877 C3 C2 #2 C5 #5 C9 2 2 2 4 0 179.999 0.000 0.000 12.000 0.000 C3 C2 #2 C5 #5 C10 2 2 2 4 0 -0.005 0.000 0.000 12.000 0.000 C4 C1 #1 C2 #2 C5 2 2 2 2 1 0.002 0.971 0.094 1.621 0.877 C4 C1 #1 C3 #3 C6 2 2 2 2 1 -0.001 0.971 0.094 1.621 0.877 C5 C2 #2 C3 #3 C6 2 2 2 2 1 -0.001 0.971 0.094 1.621 0.877 TOTAL TORSION STRAIN ENERGY = 2.9130 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -30.544 1.269 17.755 -16.486 -31.813 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C4 #4 3.688 0.019 0.332 -0.313 1.126 4.193 0.068 C6 #6 C4 #4 3.688 0.019 0.332 -0.313 1.126 4.193 0.068 C6 #6 C5 #5 3.688 0.019 0.332 -0.313 1.126 4.193 0.068 C7 #7 C2 #2 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068 C7 #7 C3 #3 3.297 0.497 1.123 -0.626 0.000 4.174 0.068 C7 #7 C6 #6 3.965 -0.060 0.129 -0.189 5.290 4.174 0.068 C8 #8 C2 #2 3.297 0.497 1.123 -0.626 0.000 4.174 0.068 C8 #8 C3 #3 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068 C8 #8 C5 #5 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068 C9 #9 C1 #1 3.297 0.497 1.123 -0.626 0.000 4.174 0.068 C9 #9 C3 #3 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068 C9 #9 C4 #4 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068 C9 #9 C8 #8 3.717 -0.010 0.270 -0.279 21.345 4.154 0.068 C10 #10 C1 #1 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068 C10 #10 C3 #3 3.297 0.497 1.123 -0.626 0.000 4.174 0.068 C10 #10 C6 #6 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068 C11 #11 C1 #1 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068 C11 #11 C2 #2 3.297 0.497 1.123 -0.626 0.000 4.174 0.068 C11 #11 C5 #5 3.965 -0.060 0.129 -0.189 5.290 4.174 0.068 C11 #11 C10 #10 3.717 -0.010 0.270 -0.279 21.345 4.154 0.068 C12 #12 C1 #1 3.297 0.497 1.123 -0.626 0.000 4.174 0.068 C12 #12 C2 #2 3.780 -0.025 0.234 -0.259 0.000 4.174 0.068 C12 #12 C4 #4 3.965 -0.060 0.129 -0.189 5.291 4.174 0.068 C12 #12 C7 #7 3.718 -0.010 0.270 -0.279 21.344 4.154 0.068 N1 #13 C1 #1 3.440 0.113 0.509 -0.396 0.000 4.055 0.068 N1 #13 C3 #3 4.126 -0.067 0.054 -0.121 0.000 4.055 0.068 N1 #13 C6 #6 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068 N1 #13 C8 #8 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068 N1 #13 C12 #12 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068 N2 #14 C1 #1 3.440 0.113 0.509 -0.396 0.000 4.055 0.068 N2 #14 C2 #2 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068 N2 #14 C5 #5 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068 N2 #14 C7 #7 3.495 0.051 0.397 -0.346 -19.258 4.032 0.068 N2 #14 C9 #9 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068 N2 #14 N1 #13 4.451 -0.047 0.012 -0.060 22.896 3.890 0.072 N3 #15 C1 #1 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068 N3 #15 C2 #2 3.440 0.113 0.509 -0.396 0.000 4.055 0.068 N3 #15 C4 #4 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068 N3 #15 C8 #8 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068 N3 #15 C10 #10 3.496 0.051 0.397 -0.346 -19.258 4.032 0.068 N3 #15 N2 #14 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072 N4 #16 C2 #2 3.440 0.113 0.509 -0.396 0.000 4.055 0.068 N4 #16 C3 #3 4.127 -0.067 0.054 -0.121 0.000 4.055 0.068 N4 #16 C6 #6 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068 N4 #16 C9 #9 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068 N4 #16 C11 #11 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068 N4 #16 N3 #15 4.451 -0.047 0.012 -0.060 22.895 3.890 0.072 N5 #17 C2 #2 4.126 -0.067 0.054 -0.121 0.000 4.055 0.068 N5 #17 C3 #3 3.440 0.113 0.509 -0.396 0.000 4.055 0.068 N5 #17 C5 #5 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068 N5 #17 C10 #10 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068 N5 #17 C12 #12 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068 N5 #17 N4 #16 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072 N6 #18 C1 #1 4.126 -0.067 0.054 -0.121 0.000 4.055 0.068 N6 #18 C3 #3 3.440 0.113 0.509 -0.396 0.000 4.055 0.068 N6 #18 C4 #4 4.511 -0.051 0.017 -0.067 -5.273 4.055 0.068 N6 #18 C7 #7 3.893 -0.065 0.107 -0.172 -23.089 4.032 0.068 N6 #18 C11 #11 3.496 0.051 0.397 -0.346 -19.257 4.032 0.068 N6 #18 N1 #13 3.715 -0.066 0.129 -0.195 27.371 3.890 0.072 N6 #18 N5 #17 4.451 -0.047 0.012 -0.060 22.895 3.890 0.072 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BENZO(1,2-C.3,4-C')-BIS(1,2,5)THIADIAZOLE 981051407 New Structure Name/Conformational Index: CISMOG RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons PI PAIR ON O OR S 13 SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC EXOCYCLIC MULT BOND 4 2 EXOCYCLIC MULT BOND 5 3 EXOCYCLIC MULT BOND 11 14 EXOCYCLIC MULT BOND 8 10 SUBRING 2 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 ENTER an OPTIMOL COMMAND or "HELP" OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 N5A N2 #3 N5A C1 #4 C5B C2 #5 C5B C3 #6 CB H1 #7 HC C1B #8 C5B C3B #9 CB N1B #10 N5A C2B #11 C5B H1B #12 HC S1B #13 STHI N2B #14 N5A OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 65 N2 #3 65 C1 #4 64 C2 #5 64 C3 #6 37 H1 #7 5 C1B #8 64 C3B #9 37 N1B #10 65 C2B #11 64 H1B #12 5 S1B #13 44 N2B #14 65 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 H1 #7 0.000 C1B #8 0.000 C3B #9 0.000 N1B #10 0.000 C2B #11 0.000 H1B #12 0.000 S1B #13 0.000 N2B #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.441 N1 #2 -0.510 N2 #3 -0.510 C1 #4 0.289 C2 #5 0.289 C3 #6 -0.150 H1 #7 0.150 C1B #8 0.289 C3B #9 -0.150 N1B #10 -0.510 C2B #11 0.289 H1B #12 0.150 S1B #13 0.441 N2B #14 -0.510 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 32.82537 Bond Stretching 3.37325 Angle Bending 15.95974 Out-of-Plane Bending 0.00000 Stretch-Bend -2.91450 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 22.66685 vdW Attraction -12.87318 Net vdW 9.79367 Electrostatic 6.61321 RMS gradient = 1.27E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #2 44 65 0 1.674 1.684 -0.010 0.024 3.374 S1 #1 N2 #3 44 65 0 1.676 1.684 -0.008 0.016 3.374 N1 #2 C1 #4 65 64 0 1.325 1.335 -0.010 0.057 8.258 N2 #3 C2 #5 65 64 0 1.347 1.335 0.012 0.086 8.258 C1 #4 C2 #5 64 64 0 1.459 1.418 0.041 0.487 4.313 C1 #4 C1B #8 64 64 0 1.443 1.418 0.025 0.185 4.313 C2 #5 C3 #6 64 37 0 1.422 1.379 0.043 0.738 6.161 C3 #6 H1 #7 37 5 0 1.086 1.084 0.002 0.001 5.306 C3 #6 C3B #9 37 37 0 1.406 1.374 0.032 0.375 5.573 C1B #8 N1B #10 64 65 0 1.325 1.335 -0.010 0.057 8.258 C1B #8 C2B #11 64 64 0 1.459 1.418 0.041 0.486 4.313 C3B #9 C2B #11 37 64 0 1.422 1.379 0.043 0.737 6.161 C3B #9 H1B #12 37 5 0 1.086 1.084 0.002 0.001 5.306 N1B #10 S1B #13 65 44 0 1.674 1.684 -0.010 0.023 3.374 C2B #11 N2B #14 64 65 0 1.347 1.335 0.012 0.085 8.258 S1B #13 N2B #14 44 65 0 1.676 1.684 -0.008 0.016 3.374 TOTAL BOND STRAIN ENERGY = 3.3732 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 100.650 101.147 -0.497 0.008 1.530 S1 N1 #2 C1 44 65 64 0 102.730 103.829 -1.099 0.038 1.430 S1 N2 #3 C2 44 65 64 0 106.959 103.829 3.130 0.300 1.430 N1 C1 #4 C2 65 64 64 0 119.395 113.570 5.825 0.654 0.916 N1 C1 #4 C1B 65 64 64 0 123.806 113.570 10.236 1.954 0.916 C2 C1 #4 C1B 64 64 64 0 116.799 115.037 1.762 0.065 0.967 N2 C2 #5 C1 65 64 64 0 110.265 113.570 -3.305 0.224 0.916 N2 C2 #5 C3 65 64 37 0 124.959 134.844 -9.885 1.830 0.799 C1 C2 #5 C3 64 64 37 0 124.776 136.087 -11.311 2.584 0.854 C2 C3 #6 H1 64 37 5 0 120.401 121.446 -1.045 0.013 0.523 C2 C3 #6 C3B 64 37 37 0 118.425 112.567 5.858 0.305 0.423 H1 C3 #6 C3B 5 37 37 0 121.174 120.571 0.603 0.004 0.563 C1 C1B #8 N1B 64 64 65 0 123.804 113.570 10.234 1.953 0.916 C1 C1B #8 C2B 64 64 64 0 116.798 115.037 1.761 0.065 0.967 N1B C1B #8 C2B 65 64 64 0 119.398 113.570 5.828 0.654 0.916 C3 C3B #9 C2B 37 37 64 0 118.424 112.567 5.857 0.305 0.423 C3 C3B #9 H1B 37 37 5 0 121.177 120.571 0.606 0.005 0.563 C2B C3B #9 H1B 64 37 5 0 120.400 121.446 -1.046 0.013 0.523 C1B N1B #10 S1B 64 65 44 0 102.729 103.829 -1.100 0.038 1.430 C1B C2B #11 C3B 64 64 37 0 124.778 136.087 -11.309 2.583 0.854 C1B C2B #11 N2B 64 64 65 0 110.264 113.570 -3.306 0.224 0.916 C3B C2B #11 N2B 37 64 65 0 124.958 134.844 -9.886 1.830 0.799 N1B S1B #13 N2B 65 44 65 0 100.647 101.147 -0.500 0.008 1.530 C2B N2B #14 S1B 64 65 44 0 106.961 103.829 3.132 0.301 1.430 TOTAL ANGLE STRAIN ENERGY = 15.9597 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 100.650 -0.497 -0.010 0.004 0.300 N2 S1 #1 N1 65 44 65 0 100.650 -0.497 -0.008 0.003 0.300 S1 N1 #2 C1 44 65 64 0 102.730 -1.099 -0.010 0.022 0.816 C1 N1 #2 S1 64 65 44 0 102.730 -1.099 -0.010 0.015 0.543 S1 N2 #3 C2 44 65 64 0 106.959 3.130 -0.008 -0.051 0.816 C2 N2 #3 S1 64 65 44 0 106.959 3.130 0.012 0.052 0.543 N1 C1 #4 C2 65 64 64 0 119.395 5.825 -0.010 -0.057 0.403 C2 C1 #4 N1 64 64 65 0 119.395 5.825 0.041 0.048 0.079 N1 C1 #4 C1B 65 64 64 0 123.806 10.236 -0.010 -0.100 0.403 C1B C1 #4 N1 64 64 65 0 123.806 10.236 0.025 0.051 0.079 C2 C1 #4 C1B 64 64 64 0 116.799 1.762 0.041 0.055 0.300 C1B C1 #4 C2 64 64 64 0 116.799 1.762 0.025 0.033 0.300 N2 C2 #5 C1 65 64 64 0 110.265 -3.305 0.012 -0.041 0.403 C1 C2 #5 N2 64 64 65 0 110.265 -3.305 0.041 -0.027 0.079 N2 C2 #5 C3 65 64 37 0 124.959 -9.885 0.012 -0.091 0.300 C3 C2 #5 N2 37 64 65 0 124.959 -9.885 0.043 -0.317 0.300 C1 C2 #5 C3 64 64 37 0 124.776 -11.311 0.041 -0.442 0.377 C3 C2 #5 C1 37 64 64 0 124.776 -11.311 0.043 -0.335 0.277 C2 C3 #6 H1 64 37 5 0 120.401 -1.045 0.043 -0.041 0.364 H1 C3 #6 C2 5 37 64 0 120.401 -1.045 0.002 -0.001 0.167 C2 C3 #6 C3B 64 37 37 0 118.425 5.858 0.043 -0.143 -0.229 C3B C3 #6 C2 37 37 64 0 118.425 5.858 0.032 -0.106 -0.229 H1 C3 #6 C3B 5 37 37 0 121.174 0.603 0.002 0.001 0.279 C3B C3 #6 H1 37 37 5 0 121.174 0.603 0.032 0.012 0.250 C1 C1B #8 N1B 64 64 65 0 123.804 10.234 0.025 0.051 0.079 N1B C1B #8 C1 65 64 64 0 123.804 10.234 -0.010 -0.101 0.403 C1 C1B #8 C2B 64 64 64 0 116.798 1.761 0.025 0.033 0.300 C2B C1B #8 C1 64 64 64 0 116.798 1.761 0.041 0.055 0.300 N1B C1B #8 C2B 65 64 64 0 119.398 5.828 -0.010 -0.057 0.403 C2B C1B #8 N1B 64 64 65 0 119.398 5.828 0.041 0.048 0.079 C3 C3B #9 C2B 37 37 64 0 118.424 5.857 0.032 -0.106 -0.229 C2B C3B #9 C3 64 37 37 0 118.424 5.857 0.043 -0.143 -0.229 C3 C3B #9 H1B 37 37 5 0 121.177 0.606 0.032 0.012 0.250 H1B C3B #9 C3 5 37 37 0 121.177 0.606 0.002 0.001 0.279 C2B C3B #9 H1B 64 37 5 0 120.400 -1.046 0.043 -0.041 0.364 H1B C3B #9 C2B 5 37 64 0 120.400 -1.046 0.002 -0.001 0.167 C1B N1B #10 S1B 64 65 44 0 102.729 -1.100 -0.010 0.015 0.543 S1B N1B #10 C1B 44 65 64 0 102.729 -1.100 -0.010 0.022 0.816 C1B C2B #11 C3B 64 64 37 0 124.778 -11.309 0.041 -0.441 0.377 C3B C2B #11 C1B 37 64 64 0 124.778 -11.309 0.043 -0.335 0.277 C1B C2B #11 N2B 64 64 65 0 110.264 -3.306 0.041 -0.027 0.079 N2B C2B #11 C1B 65 64 64 0 110.264 -3.306 0.012 -0.041 0.403 C3B C2B #11 N2B 37 64 65 0 124.958 -9.886 0.043 -0.317 0.300 N2B C2B #11 C3B 65 64 37 0 124.958 -9.886 0.012 -0.090 0.300 N1B S1B #13 N2B 65 44 65 0 100.647 -0.500 -0.010 0.004 0.300 N2B S1B #13 N1B 65 44 65 0 100.647 -0.500 -0.008 0.003 0.300 C2B N2B #14 S1B 64 65 44 0 106.961 3.132 0.012 0.052 0.543 S1B N2B #14 C2B 44 65 64 0 106.961 3.132 -0.008 -0.051 0.816 TOTAL STRETCH-BEND STRAIN ENERGY = -2.9145 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C1B #8 65 64 64 64 0.000 0.000 0.040 N1 C1 C1B C2 #5 65 64 64 64 0.000 0.000 0.040 C2 C1 C1B N1 #2 64 64 64 65 0.000 0.000 0.040 N2 C2 C1 C3 #6 65 64 64 37 0.000 0.000 0.040 N2 C2 C3 C1 #4 65 64 37 64 0.000 0.000 0.040 C1 C2 C3 N2 #3 64 64 37 65 0.000 0.000 0.040 C2 C3 H1 C3B #9 64 37 5 37 0.000 0.000 0.012 C2 C3 C3B H1 #7 64 37 37 5 0.000 0.000 0.012 H1 C3 C3B C2 #5 5 37 37 64 0.000 0.000 0.012 C1 C1B N1B C2B #11 64 64 65 64 0.000 0.000 0.040 C1 C1B C2B N1B #10 64 64 64 65 0.000 0.000 0.040 N1B C1B C2B C1 #4 65 64 64 64 0.000 0.000 0.040 C3 C3B C2B H1B #12 37 37 64 5 0.000 0.000 0.012 C3 C3B H1B C2B #11 37 37 5 64 0.000 0.000 0.012 C2B C3B H1B C3 #6 64 37 5 37 0.000 0.000 0.012 C1B C2B C3B N2B #14 64 64 37 65 0.000 0.000 0.040 C1B C2B N2B C3B #9 64 64 65 37 0.000 0.000 0.040 C3B C2B N2B C1B #8 37 64 65 64 0.000 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #2 C1 #4 C2 44 65 64 64 0 -0.002 0.000 0.000 7.000 0.000 S1 N1 #2 C1 #4 C1B 44 65 64 64 0 179.997 0.000 0.000 7.000 0.000 S1 N2 #3 C2 #5 C1 44 65 64 64 0 -0.002 0.000 0.000 7.000 0.000 S1 N2 #3 C2 #5 C3 44 65 64 37 0 -179.997 0.000 0.000 7.000 0.000 N1 S1 #1 N2 #3 C2 65 44 65 64 0 0.000 0.000 0.000 7.000 0.000 N1 C1 #4 C2 #5 N2 65 64 64 65 0 0.003 0.000 0.000 7.000 0.000 N1 C1 #4 C2 #5 C3 65 64 64 37 0 179.998 0.000 0.000 7.000 0.000 N1 C1 #4 C1B #8 N1B 65 64 64 65 0 0.004 0.000 0.000 7.000 0.000 N1 C1 #4 C1B #8 C2B 65 64 64 64 0 179.999 0.000 0.000 7.000 0.000 N2 S1 #1 N1 #2 C1 65 44 65 64 0 0.001 0.000 0.000 7.000 0.000 N2 C2 #5 C1 #4 C1B 65 64 64 64 0 -179.997 0.000 0.000 7.000 0.000 N2 C2 #5 C3 #6 H1 65 64 37 5 0 -0.004 0.000 0.000 7.000 0.000 N2 C2 #5 C3 #6 C3B 65 64 37 37 0 179.998 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 H1 64 64 37 5 0 -179.998 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 C3B 64 64 37 37 0 0.004 0.000 0.000 7.000 0.000 C1 C1B #8 N1B #10 S1B 64 64 65 44 0 179.999 0.000 0.000 7.000 0.000 C1 C1B #8 C2B #11 C3B 64 64 64 37 0 0.003 0.000 0.000 7.000 0.000 C1 C1B #8 C2B #11 N2B 64 64 64 65 0 -179.997 0.000 0.000 7.000 0.000 C2 C1 #4 C1B #8 N1B 64 64 64 65 0 -179.996 0.000 0.000 7.000 0.000 C2 C1 #4 C1B #8 C2B 64 64 64 64 0 -0.001 0.000 0.000 7.000 0.000 C2 C3 #6 C3B #9 C2B 64 37 37 64 0 -0.002 0.000 0.000 7.000 0.000 C2 C3 #6 C3B #9 H1B 64 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 C1B 37 64 64 64 0 -0.002 0.000 0.000 7.000 0.000 C3 C3B #9 C2B #11 C1B 37 37 64 64 0 -0.001 0.000 0.000 7.000 0.000 C3 C3B #9 C2B #11 N2B 37 37 64 65 0 179.999 0.000 0.000 7.000 0.000 H1 C3 #6 C3B #9 C2B 5 37 37 64 0 179.999 0.000 0.000 7.000 0.000 H1 C3 #6 C3B #9 H1B 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 C1B N1B #10 S1B #13 N2B 64 65 44 65 0 -0.004 0.000 0.000 7.000 0.000 C1B C2B #11 C3B #9 H1B 64 64 37 5 0 179.996 0.000 0.000 7.000 0.000 C1B C2B #11 N2B #14 S1B 64 64 65 44 0 -0.001 0.000 0.000 7.000 0.000 C3B C2B #11 C1B #8 N1B 37 64 64 65 0 179.998 0.000 0.000 7.000 0.000 C3B C2B #11 N2B #14 S1B 37 64 65 44 0 179.999 0.000 0.000 7.000 0.000 N1B C1B #8 C2B #11 N2B 65 64 64 65 0 -0.002 0.000 0.000 7.000 0.000 N1B S1B #13 N2B #14 C2B 65 44 65 64 0 0.003 0.000 0.000 7.000 0.000 C2B C1B #8 N1B #10 S1B 64 64 65 44 0 0.004 0.000 0.000 7.000 0.000 H1B C3B #9 C2B #11 N2B 5 37 64 65 0 -0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 16.407 9.794 22.667 -12.873 6.613 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #6 S1 #1 3.833 -0.017 0.537 -0.554 -4.247 4.286 0.134 C3 #6 N1 #2 3.731 -0.041 0.193 -0.234 5.034 4.055 0.068 H1 #7 S1 #1 4.351 -0.034 0.012 -0.046 4.996 3.929 0.044 H1 #7 N2 #3 2.748 0.315 0.635 -0.320 -6.803 3.563 0.030 H1 #7 C1 #4 3.524 -0.017 0.062 -0.079 3.019 3.793 0.025 C1B #8 S1 #1 3.776 0.032 0.642 -0.610 8.298 4.286 0.134 C1B #8 N2 #3 3.626 -0.008 0.273 -0.281 -9.968 4.055 0.068 C1B #8 C3 #6 2.923 2.506 3.899 -1.393 -3.629 4.193 0.068 C1B #8 H1 #7 4.008 -0.022 0.012 -0.034 3.545 3.793 0.025 C3B #9 S1 #1 4.815 -0.095 0.029 -0.125 -4.520 4.286 0.134 C3B #9 N1 #2 4.245 -0.063 0.038 -0.101 5.908 4.055 0.068 C3B #9 N2 #3 3.697 -0.032 0.216 -0.248 5.079 4.055 0.068 C3B #9 C1 #4 2.923 2.506 3.899 -1.393 -3.629 4.193 0.068 N1B #10 S1 #1 4.520 -0.107 0.045 -0.151 -16.341 4.162 0.130 N1B #10 N1 #2 2.918 1.123 2.052 -0.929 21.785 3.890 0.072 N1B #10 C2 #5 3.719 -0.038 0.201 -0.239 -9.722 4.055 0.068 N1B #10 C3 #6 4.245 -0.063 0.038 -0.101 5.908 4.055 0.068 N1B #10 C3B #9 3.731 -0.041 0.193 -0.234 5.034 4.055 0.068 C2B #11 S1 #1 4.755 -0.101 0.035 -0.135 8.810 4.286 0.134 C2B #11 N1 #2 3.719 -0.038 0.201 -0.239 -9.722 4.055 0.068 C2B #11 N2 #3 4.100 -0.067 0.059 -0.126 -11.774 4.055 0.068 C2B #11 C2 #5 2.759 4.482 6.492 -2.010 7.395 4.193 0.068 C2B #11 H1 #7 3.426 -0.008 0.087 -0.095 3.104 3.793 0.025 H1B #12 C1 #4 4.008 -0.022 0.012 -0.034 3.545 3.793 0.025 H1B #12 C2 #5 3.426 -0.008 0.087 -0.095 3.103 3.793 0.025 H1B #12 H1 #7 2.530 0.032 0.154 -0.123 2.172 2.970 0.022 H1B #12 C1B #8 3.524 -0.017 0.062 -0.079 3.019 3.793 0.025 S1B #13 N1 #2 4.520 -0.107 0.045 -0.151 -16.340 4.162 0.130 S1B #13 C1 #4 3.776 0.032 0.642 -0.610 8.299 4.286 0.134 S1B #13 C2 #5 4.755 -0.101 0.035 -0.135 8.810 4.286 0.134 S1B #13 C3 #6 4.815 -0.095 0.029 -0.125 -4.520 4.286 0.134 S1B #13 C3B #9 3.833 -0.017 0.537 -0.554 -4.247 4.286 0.134 S1B #13 H1B #12 4.351 -0.034 0.012 -0.046 4.996 3.929 0.044 N2B #14 C1 #4 3.626 -0.008 0.273 -0.281 -9.969 4.055 0.068 N2B #14 C2 #5 4.100 -0.067 0.059 -0.126 -11.774 4.055 0.068 N2B #14 C3 #6 3.697 -0.032 0.216 -0.248 5.079 4.055 0.068 N2B #14 H1B #12 2.748 0.315 0.635 -0.320 -6.803 3.563 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,6-DINITRO-1-(5-TETRAZOLYL)-1H-INDAZOLE TRIHYDRATE 981051407 New Structure Name/Conformational Index: CISPOJ RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 13 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 2 1 EXOCYCLIC MULT BOND 3 4 SUBRING 2 ALSO RECOGNIZED AS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 12 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 C5A C3 #3 C5B C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C5B C8 #8 C5A N1 #9 N5B N2 #10 N5B N3 #11 N5A N4 #12 NPYL N5 #13 NPYL N6 #14 N5A N7 #15 NO2 N8 #16 NO2 O1 #17 O2N O2 #18 O2N O3 #19 O2N O4 #20 O2N H1 #21 HC H5 #22 HC H7 #23 HC H4 #24 HPYL OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 63 C3 #3 64 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 64 C8 #8 63 N1 #9 66 N2 #10 66 N3 #11 65 N4 #12 39 N5 #13 39 N6 #14 65 N7 #15 45 N8 #16 45 O1 #17 32 O2 #18 32 O3 #19 32 O4 #20 32 H1 #21 5 H5 #22 5 H7 #23 5 H4 #24 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 N4 #12 0.000 N5 #13 0.000 N6 #14 0.000 N7 #15 0.000 N8 #16 0.000 O1 #17 0.000 O2 #18 0.000 O3 #19 0.000 O4 #20 0.000 H1 #21 0.000 H5 #22 0.000 H7 #23 0.000 H4 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.150 C2 #2 -0.152 C3 #3 0.000 C4 #4 0.133 C5 #5 -0.150 C6 #6 0.133 C7 #7 0.139 C8 #8 0.111 N1 #9 -0.338 N2 #10 0.000 N3 #11 -0.418 N4 #12 0.300 N5 #13 0.646 N6 #14 -0.707 N7 #15 0.907 N8 #16 0.907 O1 #17 -0.520 O2 #18 -0.520 O3 #19 -0.520 O4 #20 -0.520 H1 #21 0.150 H5 #22 0.150 H7 #23 0.150 H4 #24 0.270 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 69.57229 Bond Stretching 3.54234 Angle Bending 9.95743 Out-of-Plane Bending 0.00145 Stretch-Bend 0.87098 Bond Torsion Rotatable Bonds 1.55346 Ring Bonds 0.00648 Total Torsion 1.55994 Nonbonded vdW Repulsion 59.22066 vdW Attraction -29.81226 Net vdW 29.40840 Electrostatic 24.23176 RMS gradient = 3.53E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 63 0 1.410 1.372 0.038 0.596 6.095 C1 #1 C6 #6 37 37 0 1.408 1.374 0.034 0.430 5.573 C1 #1 H1 #21 37 5 0 1.090 1.084 0.006 0.011 5.306 C2 #2 C3 #3 63 64 0 1.398 1.377 0.021 0.227 7.118 C2 #2 N5 #13 63 39 0 1.386 1.364 0.022 0.205 6.301 C3 #3 C4 #4 64 37 0 1.412 1.379 0.033 0.457 6.161 C3 #3 C7 #7 64 64 0 1.414 1.418 -0.004 0.004 4.313 C4 #4 C5 #5 37 37 0 1.404 1.374 0.030 0.337 5.573 C4 #4 N7 #15 37 45 0 1.459 1.431 0.028 0.252 4.705 C5 #5 C6 #6 37 37 0 1.398 1.374 0.024 0.228 5.573 C5 #5 H5 #22 37 5 0 1.090 1.084 0.006 0.013 5.306 C6 #6 N8 #16 37 45 0 1.472 1.431 0.041 0.527 4.705 C7 #7 N6 #14 64 65 0 1.334 1.335 -0.001 0.001 8.258 C7 #7 H7 #23 64 5 0 1.085 1.080 0.005 0.009 5.506 C8 #8 N1 #9 63 66 0 1.313 1.313 0.000 0.000 8.326 C8 #8 N4 #12 63 39 0 1.358 1.364 -0.006 0.014 6.301 C8 #8 N5 #13 63 39 1 1.376 1.369 0.007 0.023 6.137 N1 #9 N2 #10 66 66 0 1.378 1.368 0.010 0.027 3.874 N2 #10 N3 #11 66 65 0 1.329 1.323 0.006 0.019 7.243 N3 #11 N4 #12 65 39 0 1.341 1.339 0.002 0.001 5.513 N4 #12 H4 #24 39 23 0 1.014 1.012 0.002 0.001 7.112 N5 #13 N6 #14 39 65 0 1.355 1.339 0.016 0.101 5.513 N7 #15 O1 #17 45 32 0 1.237 1.233 0.004 0.013 9.420 N7 #15 O2 #18 45 32 0 1.237 1.233 0.004 0.014 9.420 N8 #16 O3 #19 45 32 0 1.238 1.233 0.005 0.018 9.420 N8 #16 O4 #20 45 32 0 1.237 1.233 0.004 0.013 9.420 TOTAL BOND STRAIN ENERGY = 3.5423 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 63 37 37 0 117.771 111.243 6.528 0.426 0.478 C2 C1 #1 H1 63 37 5 0 120.690 121.238 -0.548 0.005 0.702 C6 C1 #1 H1 37 37 5 0 121.539 120.571 0.968 0.011 0.563 C1 C2 #2 C3 37 63 64 0 122.275 122.881 -0.606 0.005 0.679 C1 C2 #2 N5 37 63 39 0 131.973 132.046 -0.073 0.000 1.011 C3 C2 #2 N5 64 63 39 0 105.752 107.255 -1.503 0.041 0.813 C2 C3 #3 C4 63 64 37 0 118.149 117.966 0.183 0.001 0.906 C2 C3 #3 C7 63 64 64 0 104.203 108.239 -4.036 0.318 0.866 C4 C3 #3 C7 37 64 64 0 137.646 136.087 1.559 0.045 0.854 C3 C4 #4 C5 64 37 37 0 121.137 112.567 8.570 0.640 0.423 C3 C4 #4 N7 64 37 45 0 119.140 110.199 8.941 1.899 1.156 C5 C4 #4 N7 37 37 45 0 119.720 112.337 7.383 1.263 1.114 C4 C5 #5 C6 37 37 37 0 119.079 119.977 -0.898 0.012 0.669 C4 C5 #5 H5 37 37 5 0 120.133 120.571 -0.438 0.002 0.563 C6 C5 #5 H5 37 37 5 0 120.789 120.571 0.218 0.001 0.563 C1 C6 #6 C5 37 37 37 0 121.588 119.977 1.611 0.038 0.669 C1 C6 #6 N8 37 37 45 0 119.155 112.337 6.818 1.081 1.114 C5 C6 #6 N8 37 37 45 0 119.257 112.337 6.920 1.113 1.114 C3 C7 #7 N6 64 64 65 0 113.037 113.570 -0.533 0.006 0.916 C3 C7 #7 H7 64 64 5 0 128.521 127.405 1.116 0.015 0.546 N6 C7 #7 H7 65 64 5 0 118.442 118.412 0.030 0.000 0.664 N1 C8 #8 N4 66 63 39 0 109.183 110.865 -1.682 0.063 1.012 N1 C8 #8 N5 66 63 39 1 127.370 120.834 6.536 0.979 1.095 N4 C8 #8 N5 39 63 39 1 123.447 119.174 4.273 0.429 1.105 C8 N1 #9 N2 63 66 66 0 105.173 106.735 -1.562 0.076 1.406 N1 N2 #10 N3 66 66 65 0 111.179 111.306 -0.127 0.001 1.932 N2 N3 #11 N4 66 65 39 0 105.150 106.360 -1.210 0.051 1.589 C8 N4 #12 N3 63 39 65 0 109.315 112.087 -2.772 0.220 1.284 C8 N4 #12 H4 63 39 23 0 129.500 127.770 1.730 0.036 0.551 N3 N4 #12 H4 65 39 23 0 121.184 118.352 2.832 0.130 0.752 C2 N5 #13 C8 63 39 63 1 130.236 128.078 2.158 0.089 0.887 C2 N5 #13 N6 63 39 65 0 112.807 112.087 0.720 0.015 1.284 C8 N5 #13 N6 63 39 65 1 116.957 117.990 -1.033 0.027 1.146 C7 N6 #14 N5 64 65 39 0 104.200 101.550 2.650 0.263 1.738 C4 N7 #15 O1 37 45 32 0 117.902 117.857 0.045 0.000 1.298 C4 N7 #15 O2 37 45 32 0 117.125 117.857 -0.732 0.015 1.298 O1 N7 #15 O2 32 45 32 0 124.973 128.036 -3.063 0.308 1.467 C6 N8 #16 O3 37 45 32 0 117.428 117.857 -0.429 0.005 1.298 C6 N8 #16 O4 37 45 32 0 117.692 117.857 -0.165 0.001 1.298 O3 N8 #16 O4 32 45 32 0 124.879 128.036 -3.157 0.328 1.467 TOTAL ANGLE STRAIN ENERGY = 9.9574 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 63 37 37 0 117.771 6.528 0.038 -0.135 -0.215 C6 C1 #1 C2 37 37 63 0 117.771 6.528 0.034 -0.096 -0.173 C2 C1 #1 H1 63 37 5 0 120.690 -0.548 0.038 -0.023 0.434 H1 C1 #1 C2 5 37 63 0 120.690 -0.548 0.006 -0.002 0.216 C6 C1 #1 H1 37 37 5 0 121.539 0.968 0.034 0.021 0.250 H1 C1 #1 C6 5 37 37 0 121.539 0.968 0.006 0.004 0.279 C1 C2 #2 C3 37 63 64 0 122.275 -0.606 0.038 0.003 -0.045 C3 C2 #2 C1 64 63 37 0 122.275 -0.606 0.021 -0.016 0.497 C1 C2 #2 N5 37 63 39 0 131.973 -0.073 0.038 -0.001 0.178 N5 C2 #2 C1 39 63 37 0 131.973 -0.073 0.022 -0.002 0.523 C3 C2 #2 N5 64 63 39 0 105.752 -1.503 0.021 -0.033 0.409 N5 C2 #2 C3 39 63 64 0 105.752 -1.503 0.022 -0.035 0.422 C2 C3 #3 C4 63 64 37 0 118.149 0.183 0.021 0.003 0.299 C4 C3 #3 C2 37 64 63 0 118.149 0.183 0.033 0.001 0.059 C2 C3 #3 C7 63 64 64 0 104.203 -4.036 0.021 -0.045 0.206 C7 C3 #3 C2 64 64 63 0 104.203 -4.036 -0.004 0.001 0.030 C4 C3 #3 C7 37 64 64 0 137.646 1.559 0.033 0.036 0.277 C7 C3 #3 C4 64 64 37 0 137.646 1.559 -0.004 -0.005 0.377 C3 C4 #4 C5 64 37 37 0 121.137 8.570 0.033 -0.164 -0.229 C5 C4 #4 C3 37 37 64 0 121.137 8.570 0.030 -0.147 -0.229 C3 C4 #4 N7 64 37 45 0 119.140 8.941 0.033 0.223 0.300 N7 C4 #4 C3 45 37 64 0 119.140 8.941 0.028 0.189 0.300 C5 C4 #4 N7 37 37 45 0 119.720 7.383 0.030 0.166 0.300 N7 C4 #4 C5 45 37 37 0 119.720 7.383 0.028 0.156 0.300 C4 C5 #5 C6 37 37 37 0 119.079 -0.898 0.030 0.028 -0.411 C6 C5 #5 C4 37 37 37 0 119.079 -0.898 0.024 0.023 -0.411 C4 C5 #5 H5 37 37 5 0 120.133 -0.438 0.030 -0.008 0.250 H5 C5 #5 C4 5 37 37 0 120.133 -0.438 0.006 -0.002 0.279 C6 C5 #5 H5 37 37 5 0 120.789 0.218 0.024 0.003 0.250 H5 C5 #5 C6 5 37 37 0 120.789 0.218 0.006 0.001 0.279 C1 C6 #6 C5 37 37 37 0 121.588 1.611 0.034 -0.056 -0.411 C5 C6 #6 C1 37 37 37 0 121.588 1.611 0.024 -0.041 -0.411 C1 C6 #6 N8 37 37 45 0 119.155 6.818 0.034 0.174 0.300 N8 C6 #6 C1 45 37 37 0 119.155 6.818 0.041 0.211 0.300 C5 C6 #6 N8 37 37 45 0 119.257 6.920 0.024 0.127 0.300 N8 C6 #6 C5 45 37 37 0 119.257 6.920 0.041 0.214 0.300 C3 C7 #7 N6 64 64 65 0 113.037 -0.533 -0.004 0.000 0.079 N6 C7 #7 C3 65 64 64 0 113.037 -0.533 -0.001 0.001 0.403 C3 C7 #7 H7 64 64 5 0 128.521 1.116 -0.004 -0.004 0.369 H7 C7 #7 C3 5 64 64 0 128.521 1.116 0.005 0.001 0.085 N6 C7 #7 H7 65 64 5 0 118.442 0.030 -0.001 0.000 0.436 H7 C7 #7 N6 5 64 65 0 118.442 0.030 0.005 0.000 0.051 N1 C8 #8 N4 66 63 39 0 109.183 -1.682 0.000 0.000 0.525 N4 C8 #8 N1 39 63 66 0 109.183 -1.682 -0.006 0.010 0.436 N1 C8 #8 N5 66 63 39 1 127.370 6.536 0.000 -0.001 0.300 N5 C8 #8 N1 39 63 66 1 127.370 6.536 0.007 0.036 0.300 N4 C8 #8 N5 39 63 39 1 123.447 4.273 -0.006 -0.018 0.300 N5 C8 #8 N4 39 63 39 1 123.447 4.273 0.007 0.024 0.300 C8 N1 #9 N2 63 66 66 0 105.173 -1.562 0.000 0.000 0.234 N2 N1 #9 C8 66 66 63 0 105.173 -1.562 0.010 -0.003 0.077 N1 N2 #10 N3 66 66 65 0 111.179 -0.127 0.010 0.000 0.101 N3 N2 #10 N1 65 66 66 0 111.179 -0.127 0.006 0.000 0.199 N2 N3 #11 N4 66 65 39 0 105.150 -1.210 0.006 -0.005 0.258 N4 N3 #11 N2 39 65 66 0 105.150 -1.210 0.002 -0.002 0.397 C8 N4 #12 N3 63 39 65 0 109.315 -2.772 -0.006 0.029 0.741 N3 N4 #12 C8 65 39 63 0 109.315 -2.772 0.002 -0.006 0.506 C8 N4 #12 H4 63 39 23 0 129.500 1.730 -0.006 -0.010 0.422 H4 N4 #12 C8 23 39 63 0 129.500 1.730 0.002 -0.001 -0.131 N3 N4 #12 H4 65 39 23 0 121.184 2.832 0.002 0.004 0.281 H4 N4 #12 N3 23 39 65 0 121.184 2.832 0.002 -0.001 -0.122 C2 N5 #13 C8 63 39 63 1 130.236 2.158 0.022 0.035 0.300 C8 N5 #13 C2 63 39 63 1 130.236 2.158 0.007 0.012 0.300 C2 N5 #13 N6 63 39 65 0 112.807 0.720 0.022 0.029 0.741 N6 N5 #13 C2 65 39 63 0 112.807 0.720 0.016 0.015 0.506 C8 N5 #13 N6 63 39 65 1 116.957 -1.033 0.007 -0.006 0.300 N6 N5 #13 C8 65 39 63 1 116.957 -1.033 0.016 -0.013 0.300 C7 N6 #14 N5 64 65 39 0 104.200 2.650 -0.001 -0.004 0.644 N5 N6 #14 C7 39 65 64 0 104.200 2.650 0.016 0.057 0.528 C4 N7 #15 O1 37 45 32 0 117.902 0.045 0.028 0.001 0.300 O1 N7 #15 C4 32 45 37 0 117.902 0.045 0.004 0.000 0.300 C4 N7 #15 O2 37 45 32 0 117.125 -0.732 0.028 -0.015 0.300 O2 N7 #15 C4 32 45 37 0 117.125 -0.732 0.004 -0.002 0.300 O1 N7 #15 O2 32 45 32 0 124.973 -3.063 0.004 -0.010 0.300 O2 N7 #15 O1 32 45 32 0 124.973 -3.063 0.004 -0.010 0.300 C6 N8 #16 O3 37 45 32 0 117.428 -0.429 0.041 -0.013 0.300 O3 N8 #16 C6 32 45 37 0 117.428 -0.429 0.005 -0.002 0.300 C6 N8 #16 O4 37 45 32 0 117.692 -0.165 0.041 -0.005 0.300 O4 N8 #16 C6 32 45 37 0 117.692 -0.165 0.004 -0.001 0.300 O3 N8 #16 O4 32 45 32 0 124.879 -3.157 0.005 -0.012 0.300 O4 N8 #16 O3 32 45 32 0 124.879 -3.157 0.004 -0.010 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8710 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 H1 #21 63 37 37 5 0.000 0.000 0.008 C2 C1 H1 C6 #6 63 37 5 37 0.000 0.000 0.008 C6 C1 H1 C2 #2 37 37 5 63 0.000 0.000 0.008 C1 C2 C3 N5 #13 37 63 64 39 0.000 0.000 0.010 C1 C2 N5 C3 #3 37 63 39 64 0.000 0.000 0.010 C3 C2 N5 C1 #1 64 63 39 37 0.000 0.000 0.010 C2 C3 C4 C7 #7 63 64 37 64 -0.400 0.000 -0.011 C2 C3 C7 C4 #4 63 64 64 37 0.364 0.000 -0.011 C4 C3 C7 C2 #2 37 64 64 63 -0.523 0.000 -0.011 C3 C4 C5 N7 #15 64 37 37 45 -0.543 0.000 0.035 C3 C4 N7 C5 #5 64 37 45 37 0.532 0.000 0.035 C5 C4 N7 C3 #3 37 37 45 64 -0.535 0.000 0.035 C4 C5 C6 H5 #22 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 N8 #16 37 37 37 45 -0.071 0.000 0.035 C1 C6 N8 C5 #5 37 37 45 37 0.069 0.000 0.035 C5 C6 N8 C1 #1 37 37 45 37 -0.069 0.000 0.035 C3 C7 N6 H7 #23 64 64 65 5 0.000 0.000 0.052 C3 C7 H7 N6 #14 64 64 5 65 0.000 0.000 0.052 N6 C7 H7 C3 #3 65 64 5 64 0.000 0.000 0.052 N1 C8 N4 N5 #13 66 63 39 39 0.000 0.000 0.050 N1 C8 N5 N4 #12 66 63 39 39 0.059 0.000 0.050 N4 C8 N5 N1 #9 39 63 39 66 0.000 0.000 0.050 C8 N4 N3 H4 #24 63 39 65 23 0.000 0.000 0.021 C8 N4 H4 N3 #11 63 39 23 65 0.000 0.000 0.021 N3 N4 H4 C8 #8 65 39 23 63 0.000 0.000 0.021 C2 N5 C8 N6 #14 63 39 63 65 0.136 0.000 0.020 C2 N5 N6 C8 #8 63 39 65 63 -0.112 0.000 0.020 C8 N5 N6 C2 #2 63 39 65 63 0.116 0.000 0.020 C4 N7 O1 O2 #18 37 45 32 32 -0.289 0.000 0.150 C4 N7 O2 O1 #17 37 45 32 32 0.287 0.000 0.150 O1 N7 O2 C4 #4 32 45 32 37 -0.312 0.000 0.150 C6 N8 O3 O4 #20 37 45 32 32 0.000 0.000 0.150 C6 N8 O4 O3 #19 37 45 32 32 0.000 0.000 0.150 O3 N8 O4 C6 #6 32 45 32 37 0.000 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0014 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 63 64 37 0 0.034 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 C7 37 63 64 64 0 179.621 0.000 0.000 7.000 0.000 C1 C2 #2 N5 #13 C8 37 63 39 63 0 0.418 0.000 0.000 4.000 0.000 C1 C2 #2 N5 #13 N6 37 63 39 65 0 -179.435 0.000 0.000 4.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.161 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 -179.882 0.000 0.000 7.000 0.000 C1 C6 #6 N8 #16 O3 37 37 45 32 0 -172.094 0.034 0.000 1.800 0.000 C1 C6 #6 N8 #16 O4 37 37 45 32 0 7.871 0.034 0.000 1.800 0.000 C2 C1 #1 C6 #6 C5 63 37 37 37 0 0.035 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 N8 63 37 37 45 0 179.954 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 C5 63 64 37 37 0 0.170 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 N7 63 64 37 45 0 179.548 0.000 0.000 7.000 0.000 C2 C3 #3 C7 #7 N6 63 64 64 65 0 0.094 0.000 0.000 7.000 0.000 C2 C3 #3 C7 #7 H7 63 64 64 5 0 -179.899 0.000 0.000 7.000 0.000 C2 N5 #13 C8 #8 N1 63 39 63 66 1 0.100 0.000 0.000 6.000 0.000 C2 N5 #13 C8 #8 N4 63 39 63 39 1 -179.972 0.000 0.000 6.000 0.000 C2 N5 #13 N6 #14 C7 63 39 65 64 0 -0.493 0.000 0.000 4.000 0.000 C3 C2 #2 C1 #1 C6 64 63 37 37 0 -0.135 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 H1 64 63 37 5 0 179.899 0.000 0.000 7.000 0.000 C3 C2 #2 N5 #13 C8 64 63 39 63 0 -179.586 0.000 0.000 4.000 0.000 C3 C2 #2 N5 #13 N6 64 63 39 65 0 0.561 0.000 0.000 4.000 0.000 C3 C4 #4 C5 #5 C6 64 37 37 37 0 -0.266 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 64 37 37 5 0 179.776 0.000 0.000 7.000 0.000 C3 C4 #4 N7 #15 O1 64 37 45 32 0 26.824 0.367 0.000 1.800 0.000 C3 C4 #4 N7 #15 O2 64 37 45 32 0 -153.501 0.358 0.000 1.800 0.000 C3 C7 #7 N6 #14 N5 64 64 65 39 0 0.234 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 N5 37 64 63 39 0 -179.962 0.000 0.000 7.000 0.000 C4 C3 #3 C7 #7 N6 37 64 64 65 0 179.554 0.000 0.000 7.000 0.000 C4 C3 #3 C7 #7 H7 37 64 64 5 0 -0.439 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 N8 37 37 37 45 0 -179.758 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 C7 37 37 64 64 0 -179.236 0.001 0.000 7.000 0.000 C5 C4 #4 N7 #15 O1 37 37 45 32 0 -153.789 0.351 0.000 1.800 0.000 C5 C4 #4 N7 #15 O2 37 37 45 32 0 25.886 0.343 0.000 1.800 0.000 C5 C6 #6 C1 #1 H1 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C5 C6 #6 N8 #16 O3 37 37 45 32 0 7.827 0.033 0.000 1.800 0.000 C5 C6 #6 N8 #16 O4 37 37 45 32 0 -172.208 0.033 0.000 1.800 0.000 C6 C1 #1 C2 #2 N5 37 37 63 39 0 179.861 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 N7 37 37 37 45 0 -179.640 0.000 0.000 7.000 0.000 C7 C3 #3 C2 #2 N5 64 64 63 39 0 -0.375 0.000 0.000 7.000 0.000 C7 C3 #3 C4 #4 N7 64 64 37 45 0 0.142 0.000 0.000 7.000 0.000 C7 N6 #14 N5 #13 C8 64 65 39 63 0 179.633 0.000 0.000 4.000 0.000 C8 N1 #9 N2 #10 N3 63 66 66 65 0 -0.015 0.000 0.000 7.000 0.000 C8 N4 #12 N3 #11 N2 63 39 65 66 0 0.016 0.000 0.000 4.000 0.000 N1 C8 #8 N4 #12 N3 66 63 39 65 0 -0.026 0.000 0.000 4.000 0.000 N1 C8 #8 N4 #12 H4 66 63 39 23 0 179.948 0.000 0.000 4.000 0.000 N1 C8 #8 N5 #13 N6 66 63 39 65 1 179.948 0.000 0.000 6.000 0.000 N1 N2 #10 N3 #11 N4 66 66 65 39 0 -0.001 0.000 0.000 7.000 0.000 N2 N1 #9 C8 #8 N4 66 66 63 39 0 0.024 0.000 0.000 7.000 0.000 N2 N1 #9 C8 #8 N5 66 66 63 39 0 179.961 0.000 0.000 7.000 0.000 N2 N3 #11 N4 #12 H4 66 65 39 23 0 -179.960 0.000 0.000 4.000 0.000 N3 N4 #12 C8 #8 N5 65 39 63 39 0 -179.966 0.000 0.000 4.000 0.000 N4 C8 #8 N5 #13 N6 39 63 39 65 1 -0.124 0.000 0.000 6.000 0.000 N5 C2 #2 C1 #1 H1 39 63 37 5 0 -0.106 0.000 0.000 7.000 0.000 N5 C8 #8 N4 #12 H4 39 63 39 23 0 0.007 0.000 0.000 4.000 0.000 N5 N6 #14 C7 #7 H7 39 65 64 5 0 -179.772 0.000 0.000 7.000 0.000 N7 C4 #4 C5 #5 H5 45 37 37 5 0 0.402 0.000 0.000 7.000 0.000 N8 C6 #6 C1 #1 H1 45 37 37 5 0 -0.080 0.000 0.000 7.000 0.000 N8 C6 #6 C5 #5 H5 45 37 37 5 0 0.200 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.5599 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 55.194 29.408 59.221 -29.812 24.232 1.553 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.818 3.648 5.405 -1.756 -1.732 4.193 0.068 C5 #5 C2 #2 2.798 3.915 5.754 -1.838 1.989 4.193 0.068 C6 #6 C3 #3 2.814 3.707 5.481 -1.774 0.000 4.193 0.068 C7 #7 C1 #1 3.580 0.092 0.472 -0.379 -1.429 4.193 0.068 C7 #7 C5 #5 3.844 -0.037 0.202 -0.239 -1.332 4.193 0.068 C7 #7 C6 #6 4.188 -0.068 0.069 -0.137 1.447 4.193 0.068 C8 #8 C1 #1 3.218 0.771 1.525 -0.754 -1.263 4.193 0.068 C8 #8 C3 #3 3.576 0.095 0.477 -0.382 0.000 4.193 0.068 C8 #8 C6 #6 4.596 -0.054 0.021 -0.074 1.050 4.193 0.068 C8 #8 C7 #7 3.416 0.289 0.802 -0.513 1.102 4.193 0.068 N1 #9 C1 #1 3.205 0.298 0.791 -0.493 5.174 3.955 0.063 N1 #9 C2 #2 3.068 0.612 1.264 -0.653 4.094 3.955 0.063 N1 #9 C3 #3 4.378 -0.048 0.017 -0.065 0.000 3.955 0.063 N1 #9 C7 #7 4.533 -0.041 0.011 -0.051 -3.401 3.955 0.063 N2 #10 C2 #2 4.377 -0.048 0.017 -0.065 0.000 3.955 0.063 N4 #12 C1 #1 4.570 -0.051 0.017 -0.067 -3.230 4.095 0.069 N4 #12 C2 #2 3.731 -0.032 0.221 -0.253 -2.991 4.095 0.069 N4 #12 C3 #3 4.585 -0.050 0.016 -0.066 0.000 4.095 0.069 N4 #12 C7 #7 4.046 -0.069 0.080 -0.149 3.371 4.095 0.069 N5 #13 C4 #4 3.551 0.051 0.400 -0.349 5.939 4.095 0.069 N5 #13 C5 #5 4.160 -0.068 0.056 -0.124 -7.639 4.095 0.069 N5 #13 C6 #6 3.760 -0.040 0.201 -0.240 5.613 4.095 0.069 N5 #13 N2 #10 3.488 -0.034 0.217 -0.251 0.000 3.823 0.069 N5 #13 N3 #11 3.519 -0.008 0.292 -0.300 -18.832 3.938 0.072 N6 #14 C1 #1 3.664 -0.022 0.241 -0.263 7.109 4.055 0.068 N6 #14 C4 #4 3.692 -0.031 0.220 -0.250 -6.257 4.055 0.068 N6 #14 C5 #5 4.678 -0.043 0.010 -0.053 7.446 4.055 0.068 N6 #14 C6 #6 4.649 -0.044 0.011 -0.055 -6.643 4.055 0.068 N6 #14 N1 #9 3.583 -0.063 0.132 -0.195 16.382 3.767 0.070 N6 #14 N3 #11 4.060 -0.067 0.042 -0.109 23.873 3.890 0.072 N6 #14 N4 #12 2.740 2.713 4.208 -1.495 -18.900 3.938 0.072 N7 #15 C1 #1 4.277 -0.065 0.042 -0.107 -10.440 4.115 0.069 N7 #15 C2 #2 3.746 -0.031 0.224 -0.256 -9.022 4.115 0.069 N7 #15 C6 #6 3.752 -0.033 0.220 -0.253 7.903 4.115 0.069 N7 #15 C7 #7 3.184 0.699 1.429 -0.730 9.695 4.115 0.069 N7 #15 N6 #14 4.468 -0.050 0.015 -0.065 -47.122 3.962 0.072 N8 #16 C2 #2 3.763 -0.036 0.212 -0.248 -8.982 4.115 0.069 N8 #16 C3 #3 4.286 -0.065 0.041 -0.106 0.000 4.115 0.069 N8 #16 C4 #4 3.761 -0.036 0.213 -0.249 7.883 4.115 0.069 O1 #17 C2 #2 4.161 -0.059 0.033 -0.092 6.216 3.955 0.064 O1 #17 C3 #3 2.782 2.159 3.408 -1.248 0.000 3.955 0.064 O1 #17 C5 #5 3.543 -0.010 0.254 -0.264 5.407 3.955 0.064 O1 #17 C7 #7 2.948 1.088 1.951 -0.863 -7.995 3.955 0.064 O1 #17 N6 #14 4.269 -0.049 0.014 -0.063 28.258 3.767 0.072 O2 #18 C3 #3 3.538 -0.008 0.258 -0.266 0.000 3.955 0.064 O2 #18 C5 #5 2.771 2.256 3.536 -1.281 6.887 3.955 0.064 O2 #18 C6 #6 4.150 -0.059 0.035 -0.094 -5.468 3.955 0.064 O2 #18 C7 #7 4.344 -0.051 0.019 -0.070 -5.454 3.955 0.064 O3 #19 C1 #1 3.583 -0.024 0.221 -0.245 5.347 3.955 0.064 O3 #19 C4 #4 4.134 -0.060 0.036 -0.096 -5.489 3.955 0.064 O3 #19 C5 #5 2.733 2.611 4.008 -1.397 6.980 3.955 0.064 O4 #20 C1 #1 2.741 2.534 3.906 -1.372 6.960 3.955 0.064 O4 #20 C2 #2 4.147 -0.059 0.035 -0.094 6.237 3.955 0.064 O4 #20 C5 #5 3.577 -0.022 0.226 -0.248 5.356 3.955 0.064 H1 #21 C3 #3 3.443 -0.010 0.082 -0.092 0.000 3.793 0.025 H1 #21 C4 #4 3.908 -0.024 0.017 -0.040 1.674 3.793 0.025 H1 #21 C5 #5 3.441 -0.010 0.083 -0.093 -1.605 3.793 0.025 H1 #21 C8 #8 3.074 0.116 0.308 -0.192 1.762 3.793 0.025 H1 #21 N1 #9 2.623 0.307 0.647 -0.340 -6.300 3.368 0.034 H1 #21 N5 #13 2.895 0.181 0.429 -0.248 8.191 3.633 0.028 H1 #21 N8 #16 2.718 0.502 0.886 -0.385 12.239 3.667 0.028 H1 #21 O4 #20 2.461 0.744 1.268 -0.524 -10.314 3.368 0.034 H5 #22 C1 #1 3.438 -0.009 0.084 -0.093 -1.607 3.793 0.025 H5 #22 C2 #2 3.888 -0.024 0.018 -0.042 -1.918 3.793 0.025 H5 #22 C3 #3 3.438 -0.009 0.084 -0.093 0.000 3.793 0.025 H5 #22 N7 #15 2.694 0.562 0.969 -0.408 12.348 3.667 0.028 H5 #22 N8 #16 2.698 0.551 0.954 -0.403 12.329 3.667 0.028 H5 #22 O2 #18 2.515 0.568 1.024 -0.456 -10.098 3.368 0.034 H5 #22 O3 #19 2.437 0.837 1.395 -0.558 -10.414 3.368 0.034 H7 #23 C2 #2 3.283 0.020 0.145 -0.126 -1.699 3.793 0.025 H7 #23 C4 #4 3.135 0.078 0.247 -0.169 1.560 3.793 0.025 H7 #23 N5 #13 3.148 0.022 0.166 -0.144 7.542 3.633 0.028 H7 #23 N7 #15 3.188 0.018 0.156 -0.138 13.954 3.667 0.028 H7 #23 O1 #17 2.582 0.398 0.784 -0.386 -9.841 3.368 0.034 H4 #24 N5 #13 2.786 0.064 0.268 -0.204 15.308 3.299 0.034 H4 #24 N6 #14 2.601 -0.017 0.017 -0.035 -23.906 2.602 0.017 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,3,6-TRICHLOROPHENYL ACETATE 981051407 New Structure Name/Conformational Index: CITDIS RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB CL2 #3 CL C3 #4 CB CL3 #5 CL C4 #6 CB H4 #7 HC C5 #8 CB H5 #9 HC C6 #10 CB CL6 #11 CL O1 #12 OC=O C7 #13 COO O7 #14 O=CO C8 #15 CR H81 #16 HC H82 #17 HC H83 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 CL2 #3 12 C3 #4 37 CL3 #5 12 C4 #6 37 H4 #7 5 C5 #8 37 H5 #9 5 C6 #10 37 CL6 #11 12 O1 #12 6 C7 #13 3 O7 #14 7 C8 #15 1 H81 #16 5 H82 #17 5 H83 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 CL2 #3 0.000 C3 #4 0.000 CL3 #5 0.000 C4 #6 0.000 H4 #7 0.000 C5 #8 0.000 H5 #9 0.000 C6 #10 0.000 CL6 #11 0.000 O1 #12 0.000 C7 #13 0.000 O7 #14 0.000 C8 #15 0.000 H81 #16 0.000 H82 #17 0.000 H83 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.083 C2 #2 0.177 CL2 #3 -0.177 C3 #4 0.177 CL3 #5 -0.177 C4 #6 -0.150 H4 #7 0.150 C5 #8 -0.150 H5 #9 0.150 C6 #10 0.177 CL6 #11 -0.177 O1 #12 -0.232 C7 #13 0.659 O7 #14 -0.570 C8 #15 0.061 H81 #16 0.000 H82 #17 0.000 H83 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 32.12372 Bond Stretching 2.26946 Angle Bending 4.55701 Out-of-Plane Bending 0.01303 Stretch-Bend 0.13750 Bond Torsion Rotatable Bonds 4.15576 Ring Bonds 0.04742 Total Torsion 4.20318 Nonbonded vdW Repulsion 45.29844 vdW Attraction -24.41479 Net vdW 20.88364 Electrostatic 0.05990 RMS gradient = 3.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.403 1.374 0.029 0.322 5.573 C1 #1 C6 #10 37 37 0 1.400 1.374 0.026 0.256 5.573 C1 #1 O1 #12 37 6 0 1.401 1.376 0.025 0.239 5.614 C2 #2 CL2 #3 37 12 0 1.733 1.721 0.012 0.036 3.378 C2 #2 C3 #4 37 37 0 1.401 1.374 0.027 0.277 5.573 C3 #4 CL3 #5 37 12 0 1.729 1.721 0.008 0.015 3.378 C3 #4 C4 #6 37 37 0 1.400 1.374 0.026 0.267 5.573 C4 #6 H4 #7 37 5 0 1.088 1.084 0.004 0.007 5.306 C4 #6 C5 #8 37 37 0 1.397 1.374 0.023 0.204 5.573 C5 #8 H5 #9 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #8 C6 #10 37 37 0 1.394 1.374 0.020 0.155 5.573 C6 #10 CL6 #11 37 12 0 1.725 1.721 0.004 0.004 3.378 O1 #12 C7 #13 6 3 0 1.390 1.355 0.035 0.465 5.801 C7 #13 O7 #14 3 7 0 1.224 1.222 0.002 0.003 12.950 C7 #13 C8 #15 3 1 0 1.499 1.492 0.007 0.014 4.190 C8 #15 H81 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #15 H82 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #15 H83 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.2695 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.787 119.977 0.810 0.010 0.669 C2 C1 #1 O1 37 37 6 0 119.789 116.495 3.294 0.225 0.968 C6 C1 #1 O1 37 37 6 0 119.387 116.495 2.892 0.174 0.968 C1 C2 #2 CL2 37 37 12 0 119.533 118.495 1.038 0.022 0.950 C1 C2 #2 C3 37 37 37 0 119.011 119.977 -0.966 0.014 0.669 CL2 C2 #2 C3 12 37 37 0 121.453 118.495 2.958 0.179 0.950 C2 C3 #4 CL3 37 37 12 0 122.504 118.495 4.009 0.325 0.950 C2 C3 #4 C4 37 37 37 0 120.163 119.977 0.186 0.001 0.669 CL3 C3 #4 C4 12 37 37 0 117.332 118.495 -1.163 0.028 0.950 C3 C4 #6 H4 37 37 5 0 120.282 120.571 -0.289 0.001 0.563 C3 C4 #6 C5 37 37 37 0 120.360 119.977 0.383 0.002 0.669 H4 C4 #6 C5 5 37 37 0 119.357 120.571 -1.214 0.018 0.563 C4 C5 #8 H5 37 37 5 0 119.630 120.571 -0.941 0.011 0.563 C4 C5 #8 C6 37 37 37 0 119.882 119.977 -0.095 0.000 0.669 H5 C5 #8 C6 5 37 37 0 120.487 120.571 -0.084 0.000 0.563 C1 C6 #10 C5 37 37 37 0 119.775 119.977 -0.202 0.001 0.669 C1 C6 #10 CL6 37 37 12 0 121.522 118.495 3.027 0.187 0.950 C5 C6 #10 CL6 37 37 12 0 118.702 118.495 0.207 0.001 0.950 C1 O1 #12 C7 37 6 3 0 111.509 95.300 16.209 3.136 0.614 O1 C7 #13 O7 6 3 7 0 126.434 124.425 2.009 0.101 1.155 O1 C7 #13 C8 6 3 1 0 108.989 109.716 -0.727 0.012 1.043 O7 C7 #13 C8 7 3 1 0 124.577 124.410 0.167 0.001 0.938 C7 C8 #15 H81 3 1 5 0 109.810 108.385 1.425 0.029 0.650 C7 C8 #15 H82 3 1 5 0 109.312 108.385 0.927 0.012 0.650 C7 C8 #15 H83 3 1 5 0 109.808 108.385 1.423 0.029 0.650 H81 C8 #15 H82 5 1 5 0 108.592 108.836 -0.244 0.001 0.516 H81 C8 #15 H83 5 1 5 0 110.694 108.836 1.858 0.039 0.516 H82 C8 #15 H83 5 1 5 0 108.591 108.836 -0.245 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 4.5570 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.787 0.810 0.029 -0.024 -0.411 C6 C1 #1 C2 37 37 37 0 120.787 0.810 0.026 -0.022 -0.411 C2 C1 #1 O1 37 37 6 0 119.789 3.294 0.029 0.082 0.339 O1 C1 #1 C2 6 37 37 0 119.789 3.294 0.025 0.171 0.830 C6 C1 #1 O1 37 37 6 0 119.387 2.892 0.026 0.064 0.339 O1 C1 #1 C6 6 37 37 0 119.387 2.892 0.025 0.150 0.830 C1 C2 #2 CL2 37 37 12 0 119.533 1.038 0.029 0.023 0.300 CL2 C2 #2 C1 12 37 37 0 119.533 1.038 0.012 0.016 0.500 C1 C2 #2 C3 37 37 37 0 119.011 -0.966 0.029 0.029 -0.411 C3 C2 #2 C1 37 37 37 0 119.011 -0.966 0.027 0.027 -0.411 CL2 C2 #2 C3 12 37 37 0 121.453 2.958 0.012 0.046 0.500 C3 C2 #2 CL2 37 37 12 0 121.453 2.958 0.027 0.060 0.300 C2 C3 #4 CL3 37 37 12 0 122.504 4.009 0.027 0.082 0.300 CL3 C3 #4 C2 12 37 37 0 122.504 4.009 0.008 0.039 0.500 C2 C3 #4 C4 37 37 37 0 120.163 0.186 0.027 -0.005 -0.411 C4 C3 #4 C2 37 37 37 0 120.163 0.186 0.026 -0.005 -0.411 CL3 C3 #4 C4 12 37 37 0 117.332 -1.163 0.008 -0.011 0.500 C4 C3 #4 CL3 37 37 12 0 117.332 -1.163 0.026 -0.023 0.300 C3 C4 #6 H4 37 37 5 0 120.282 -0.289 0.026 -0.005 0.250 H4 C4 #6 C3 5 37 37 0 120.282 -0.289 0.004 -0.001 0.279 C3 C4 #6 C5 37 37 37 0 120.360 0.383 0.026 -0.010 -0.411 C5 C4 #6 C3 37 37 37 0 120.360 0.383 0.023 -0.009 -0.411 H4 C4 #6 C5 5 37 37 0 119.357 -1.214 0.004 -0.004 0.279 C5 C4 #6 H4 37 37 5 0 119.357 -1.214 0.023 -0.018 0.250 C4 C5 #8 H5 37 37 5 0 119.630 -0.941 0.023 -0.014 0.250 H5 C5 #8 C4 5 37 37 0 119.630 -0.941 0.004 -0.003 0.279 C4 C5 #8 C6 37 37 37 0 119.882 -0.095 0.023 0.002 -0.411 C6 C5 #8 C4 37 37 37 0 119.882 -0.095 0.020 0.002 -0.411 H5 C5 #8 C6 5 37 37 0 120.487 -0.084 0.004 0.000 0.279 C6 C5 #8 H5 37 37 5 0 120.487 -0.084 0.020 -0.001 0.250 C1 C6 #10 C5 37 37 37 0 119.775 -0.202 0.026 0.005 -0.411 C5 C6 #10 C1 37 37 37 0 119.775 -0.202 0.020 0.004 -0.411 C1 C6 #10 CL6 37 37 12 0 121.522 3.027 0.026 0.059 0.300 CL6 C6 #10 C1 12 37 37 0 121.522 3.027 0.004 0.015 0.500 C5 C6 #10 CL6 37 37 12 0 118.702 0.207 0.020 0.003 0.300 CL6 C6 #10 C5 12 37 37 0 118.702 0.207 0.004 0.001 0.500 C1 O1 #12 C7 37 6 3 0 111.509 16.209 0.025 -0.325 -0.320 C7 O1 #12 C1 3 6 37 0 111.509 16.209 0.035 -0.317 -0.225 O1 C7 #13 O7 6 3 7 0 126.434 2.009 0.035 0.086 0.494 O7 C7 #13 O1 7 3 6 0 126.434 2.009 0.002 0.005 0.578 O1 C7 #13 C8 6 3 1 0 108.989 -0.727 0.035 -0.046 0.732 C8 C7 #13 O1 1 3 6 0 108.989 -0.727 0.007 -0.004 0.338 O7 C7 #13 C8 7 3 1 0 124.577 0.167 0.002 0.001 0.856 C8 C7 #13 O7 1 3 7 0 124.577 0.167 0.007 0.000 0.154 C7 C8 #15 H81 3 1 5 0 109.810 1.425 0.007 0.004 0.157 H81 C8 #15 C7 5 1 3 0 109.810 1.425 0.000 0.000 0.115 C7 C8 #15 H82 3 1 5 0 109.312 0.927 0.007 0.003 0.157 H82 C8 #15 C7 5 1 3 0 109.312 0.927 0.001 0.000 0.115 C7 C8 #15 H83 3 1 5 0 109.808 1.423 0.007 0.004 0.157 H83 C8 #15 C7 5 1 3 0 109.808 1.423 0.000 0.000 0.115 H81 C8 #15 H82 5 1 5 0 108.592 -0.244 0.000 0.000 0.115 H82 C8 #15 H81 5 1 5 0 108.592 -0.244 0.001 0.000 0.115 H81 C8 #15 H83 5 1 5 0 110.694 1.858 0.000 0.000 0.115 H83 C8 #15 H81 5 1 5 0 110.694 1.858 0.000 0.000 0.115 H82 C8 #15 H83 5 1 5 0 108.591 -0.245 0.001 0.000 0.115 H83 C8 #15 H82 5 1 5 0 108.591 -0.245 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1375 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 O1 #12 37 37 37 6 -1.942 0.004 0.048 C2 C1 O1 C6 #10 37 37 6 37 1.922 0.004 0.048 C6 C1 O1 C2 #2 37 37 6 37 -1.915 0.004 0.048 C1 C2 CL2 C3 #4 37 37 12 37 -0.504 0.000 0.035 C1 C2 C3 CL2 #3 37 37 37 12 0.501 0.000 0.035 CL2 C2 C3 C1 #1 12 37 37 37 -0.514 0.000 0.035 C2 C3 CL3 C4 #6 37 37 12 37 -0.350 0.000 0.035 C2 C3 C4 CL3 #5 37 37 37 12 0.341 0.000 0.035 CL3 C3 C4 C2 #2 12 37 37 37 -0.332 0.000 0.035 C3 C4 H4 C5 #8 37 37 5 37 -0.283 0.000 0.015 C3 C4 C5 H4 #7 37 37 37 5 0.283 0.000 0.015 H4 C4 C5 C3 #4 5 37 37 37 -0.280 0.000 0.015 C4 C5 H5 C6 #10 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #9 37 37 37 5 0.000 0.000 0.015 H5 C5 C6 C4 #6 5 37 37 37 0.000 0.000 0.015 C1 C6 C5 CL6 #11 37 37 37 12 -0.405 0.000 0.035 C1 C6 CL6 C5 #8 37 37 12 37 0.412 0.000 0.035 C5 C6 CL6 C1 #1 37 37 12 37 -0.400 0.000 0.035 O1 C7 O7 C8 #15 6 3 7 1 0.000 0.000 0.141 O1 C7 C8 O7 #14 6 3 1 7 0.000 0.000 0.141 O7 C7 C8 O1 #12 7 3 1 6 0.000 0.000 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0130 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #4 CL3 37 37 37 12 0 179.772 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #4 C4 37 37 37 37 0 -0.632 0.001 0.000 7.000 0.000 C1 C6 #10 C5 #8 C4 37 37 37 37 0 0.581 0.001 0.000 7.000 0.000 C1 C6 #10 C5 #8 H5 37 37 37 5 0 -179.479 0.001 0.000 7.000 0.000 C1 O1 #12 C7 #13 O7 37 6 3 7 0 0.035 0.189 0.635 5.890 -0.446 C1 O1 #12 C7 #13 C8 37 6 3 1 0 -179.949 0.000 -0.677 5.854 0.521 C2 C1 #1 C6 #10 C5 37 37 37 37 0 -1.636 0.006 0.000 7.000 0.000 C2 C1 #1 C6 #10 CL6 37 37 37 12 0 177.890 0.009 0.000 7.000 0.000 C2 C1 #1 O1 #12 C7 37 37 6 3 0 91.466 2.574 0.000 2.576 0.000 C2 C3 #4 C4 #6 H4 37 37 37 5 0 179.929 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #6 C5 37 37 37 37 0 -0.399 0.000 0.000 7.000 0.000 CL2 C2 #2 C1 #1 C6 12 37 37 37 0 -177.771 0.011 0.000 7.000 0.000 CL2 C2 #2 C1 #1 O1 12 37 37 6 0 -0.009 0.000 0.000 7.000 0.000 CL2 C2 #2 C3 #4 CL3 12 37 37 12 0 -0.815 0.001 0.000 7.000 0.000 CL2 C2 #2 C3 #4 C4 12 37 37 37 0 178.780 0.003 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 1.653 0.006 0.000 7.000 0.000 C3 C2 #2 C1 #1 O1 37 37 37 6 0 179.415 0.001 0.000 7.000 0.000 C3 C4 #6 C5 #8 H5 37 37 37 5 0 -179.513 0.001 0.000 7.000 0.000 C3 C4 #6 C5 #8 C6 37 37 37 37 0 0.427 0.000 0.000 7.000 0.000 CL3 C3 #4 C4 #6 H4 12 37 37 5 0 -0.455 0.000 0.000 7.000 0.000 CL3 C3 #4 C4 #6 C5 12 37 37 37 0 179.217 0.001 0.000 7.000 0.000 C4 C5 #8 C6 #10 CL6 37 37 37 12 0 -178.957 0.002 0.000 7.000 0.000 H4 C4 #6 C5 #8 H5 5 37 37 5 0 0.162 0.000 0.000 7.000 0.000 H4 C4 #6 C5 #8 C6 5 37 37 37 0 -179.897 0.000 0.000 7.000 0.000 C5 C6 #10 C1 #1 O1 37 37 37 6 0 -179.407 0.001 0.000 7.000 0.000 H5 C5 #8 C6 #10 CL6 5 37 37 12 0 0.983 0.002 0.000 7.000 0.000 C6 C1 #1 O1 #12 C7 37 37 6 3 0 -90.740 2.576 0.000 2.576 0.000 CL6 C6 #10 C1 #1 O1 12 37 37 6 0 0.118 0.000 0.000 7.000 0.000 O1 C7 #13 C8 #15 H81 6 3 1 5 0 60.985 -0.477 0.000 -0.624 0.330 O1 C7 #13 C8 #15 H82 6 3 1 5 0 -179.981 0.000 0.000 -0.624 0.330 O1 C7 #13 C8 #15 H83 6 3 1 5 0 -60.951 -0.477 0.000 -0.624 0.330 O7 C7 #13 C8 #15 H81 7 3 1 5 0 -118.999 -0.599 0.659 -1.407 0.308 O7 C7 #13 C8 #15 H82 7 3 1 5 0 0.034 0.967 0.659 -1.407 0.308 O7 C7 #13 C8 #15 H83 7 3 1 5 0 119.065 -0.598 0.659 -1.407 0.308 TOTAL TORSION STRAIN ENERGY = 4.2032 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.099 20.884 45.298 -24.415 0.060 4.156 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL3 #5 C1 #1 4.034 -0.133 0.191 -0.324 -0.891 4.142 0.136 CL3 #5 CL2 #3 3.235 1.980 4.507 -2.527 2.375 4.089 0.276 C4 #6 C1 #1 2.785 4.092 5.985 -1.892 -1.087 4.193 0.068 C4 #6 CL2 #3 4.036 -0.133 0.190 -0.323 1.618 4.142 0.136 H4 #7 C1 #1 3.874 -0.024 0.019 -0.043 1.047 3.793 0.025 H4 #7 C2 #2 3.416 -0.007 0.091 -0.097 1.908 3.793 0.025 H4 #7 CL3 #5 2.807 0.736 1.379 -0.643 -2.314 3.713 0.053 C5 #8 C2 #2 2.811 3.748 5.535 -1.787 -2.312 4.193 0.068 C5 #8 CL2 #3 4.544 -0.108 0.041 -0.149 1.919 4.142 0.136 C5 #8 CL3 #5 3.991 -0.129 0.219 -0.348 1.636 4.142 0.136 H5 #9 C1 #1 3.407 -0.005 0.094 -0.099 0.891 3.793 0.025 H5 #9 C2 #2 3.898 -0.024 0.017 -0.041 2.233 3.793 0.025 H5 #9 C3 #4 3.409 -0.006 0.093 -0.098 1.911 3.793 0.025 H5 #9 H4 #7 2.468 0.060 0.204 -0.144 2.225 2.970 0.022 C6 #10 CL2 #3 4.024 -0.132 0.197 -0.330 -1.915 4.142 0.136 C6 #10 C3 #4 2.799 3.896 5.729 -1.832 2.738 4.193 0.068 C6 #10 CL3 #5 4.527 -0.109 0.043 -0.152 -2.273 4.142 0.136 C6 #10 H4 #7 3.398 -0.004 0.097 -0.101 1.918 3.793 0.025 CL6 #11 C2 #2 4.035 -0.133 0.191 -0.324 -1.910 4.142 0.136 CL6 #11 C3 #4 4.524 -0.110 0.043 -0.153 -2.274 4.142 0.136 CL6 #11 C4 #6 3.992 -0.129 0.218 -0.347 1.636 4.142 0.136 CL6 #11 H5 #9 2.834 0.647 1.252 -0.606 -2.293 3.713 0.053 O1 #12 CL2 #3 2.968 1.492 2.954 -1.462 3.396 3.866 0.132 O1 #12 C3 #4 3.699 -0.051 0.137 -0.188 -2.734 3.936 0.063 O1 #12 C4 #6 4.186 -0.055 0.028 -0.084 2.734 3.936 0.063 O1 #12 C5 #8 3.692 -0.050 0.140 -0.190 2.321 3.936 0.063 O1 #12 CL6 #11 3.000 1.279 2.644 -1.366 3.361 3.866 0.132 C7 #13 C2 #2 3.168 0.679 1.386 -0.707 9.029 4.095 0.067 C7 #13 CL2 #3 3.486 0.122 0.832 -0.710 -10.953 4.038 0.136 C7 #13 C3 #4 4.392 -0.058 0.027 -0.085 8.721 4.095 0.067 C7 #13 C5 #8 4.380 -0.058 0.028 -0.086 -7.409 4.095 0.067 C7 #13 C6 #10 3.154 0.724 1.451 -0.728 9.068 4.095 0.067 C7 #13 CL6 #11 3.505 0.096 0.782 -0.686 -10.896 4.038 0.136 O7 #14 C1 #1 2.649 3.069 4.581 -1.512 -4.339 3.916 0.061 O7 #14 C2 #2 3.300 0.121 0.491 -0.370 -10.000 3.916 0.061 O7 #14 CL2 #3 3.774 -0.127 0.163 -0.290 8.761 3.845 0.128 O7 #14 C3 #4 4.284 -0.049 0.019 -0.068 -7.731 3.916 0.061 O7 #14 C5 #8 4.271 -0.049 0.020 -0.069 6.571 3.916 0.061 O7 #14 C6 #10 3.284 0.138 0.520 -0.382 -10.050 3.916 0.061 O7 #14 CL6 #11 3.774 -0.127 0.163 -0.290 8.761 3.845 0.128 C8 #15 C1 #1 3.622 0.001 0.288 -0.287 0.341 4.075 0.067 C8 #15 C2 #2 4.462 -0.053 0.020 -0.073 0.795 4.075 0.067 C8 #15 CL2 #3 4.402 -0.108 0.041 -0.149 -0.805 4.017 0.136 C8 #15 C6 #10 4.450 -0.053 0.021 -0.075 0.797 4.075 0.067 C8 #15 CL6 #11 4.431 -0.105 0.038 -0.143 -0.800 4.017 0.136 H81 #16 C1 #1 3.927 -0.023 0.016 -0.039 0.000 3.793 0.025 H81 #16 CL2 #3 4.075 -0.041 0.016 -0.057 0.000 3.713 0.053 H81 #16 O1 #12 2.620 0.270 0.602 -0.332 0.000 3.325 0.035 H81 #16 O7 #14 3.107 -0.031 0.072 -0.103 0.000 3.280 0.036 H82 #17 O1 #12 3.294 -0.035 0.040 -0.075 0.000 3.325 0.035 H82 #17 O7 #14 2.555 0.330 0.695 -0.365 0.000 3.280 0.036 H83 #18 C1 #1 3.927 -0.023 0.016 -0.039 0.000 3.793 0.025 H83 #18 CL6 #11 4.111 -0.040 0.014 -0.054 0.000 3.713 0.053 H83 #18 O1 #12 2.619 0.271 0.602 -0.332 0.000 3.325 0.035 H83 #18 O7 #14 3.107 -0.031 0.072 -0.103 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-BENZOYLGLYCINE ETHYL-THIOL ESTER PEPSEQ A=1 GLY* 981051407 New Structure Name/Conformational Index: CITNOI10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S O1 #2 O=C O2 #3 O=CN N1 #4 NC=O C1 #5 CR C2 #6 CR C3 #7 C=OS C4 #8 CR C5 #9 C=ON C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB C11 #15 CB H1 #16 HNCO H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 O1 #2 7 O2 #3 7 N1 #4 10 C1 #5 1 C2 #6 1 C3 #7 3 C4 #8 1 C5 #9 3 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 C11 #15 37 H1 #16 28 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 O1 #2 -0.570 O2 #3 -0.570 N1 #4 -0.730 C1 #5 0.000 C2 #6 0.230 C3 #7 0.650 C4 #8 0.361 C5 #9 0.544 C6 #10 0.086 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 H1 #16 0.370 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.150 H10 #25 0.150 H11 #26 0.150 H12 #27 0.150 H13 #28 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 32.01893 Bond Stretching 2.42013 Angle Bending 5.77895 Out-of-Plane Bending -0.40500 Stretch-Bend 0.53837 Bond Torsion Rotatable Bonds 0.61707 Ring Bonds 0.04840 Total Torsion 0.66547 Nonbonded vdW Repulsion 51.02408 vdW Attraction -27.39075 Net vdW 23.63333 Electrostatic -0.61232 RMS gradient = 2.60E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #6 15 1 0 1.817 1.805 0.012 0.029 2.893 S1 #1 C3 #7 15 3 0 1.769 1.748 0.021 0.112 3.536 O1 #2 C3 #7 7 3 0 1.227 1.222 0.005 0.025 12.950 O2 #3 C5 #9 7 3 0 1.225 1.222 0.003 0.011 12.950 N1 #4 C4 #8 10 1 0 1.456 1.436 0.020 0.128 4.664 N1 #4 C5 #9 10 3 0 1.381 1.369 0.012 0.056 5.829 N1 #4 H1 #16 10 28 0 1.012 1.015 -0.003 0.004 6.663 C1 #5 C2 #6 1 1 0 1.519 1.508 0.011 0.038 4.258 C1 #5 H2 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #5 H3 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #5 H4 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #6 H5 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #6 H6 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 C4 #8 3 1 0 1.531 1.492 0.039 0.426 4.190 C4 #8 H7 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #8 H8 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #9 C6 #10 3 37 1 1.489 1.457 0.032 0.303 4.488 C6 #10 C7 #11 37 37 0 1.401 1.374 0.027 0.279 5.573 C6 #10 C11 #15 37 37 0 1.400 1.374 0.026 0.266 5.573 C7 #11 C8 #12 37 37 0 1.397 1.374 0.023 0.202 5.573 C7 #11 H9 #24 37 5 0 1.086 1.084 0.002 0.002 5.306 C8 #12 C9 #13 37 37 0 1.395 1.374 0.021 0.169 5.573 C8 #12 H10 #25 37 5 0 1.087 1.084 0.003 0.005 5.306 C9 #13 C10 #14 37 37 0 1.394 1.374 0.020 0.160 5.573 C9 #13 H11 #26 37 5 0 1.088 1.084 0.004 0.005 5.306 C10 #14 C11 #15 37 37 0 1.396 1.374 0.022 0.182 5.573 C10 #14 H12 #27 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #15 H13 #28 37 5 0 1.088 1.084 0.004 0.007 5.306 TOTAL BOND STRAIN ENERGY = 2.4201 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 1 15 3 0 98.828 97.326 1.502 0.065 1.325 C4 N1 #4 C5 1 10 3 0 119.640 119.600 0.040 0.000 0.821 C4 N1 #4 H1 1 10 28 0 117.147 120.066 -2.919 0.105 0.552 C5 N1 #4 H1 3 10 28 0 117.807 120.277 -2.470 0.078 0.575 C2 C1 #5 H2 1 1 5 0 111.525 110.549 0.976 0.013 0.636 C2 C1 #5 H3 1 1 5 0 111.860 110.549 1.311 0.024 0.636 C2 C1 #5 H4 1 1 5 0 109.783 110.549 -0.766 0.008 0.636 H2 C1 #5 H3 5 1 5 0 108.522 108.836 -0.314 0.001 0.516 H2 C1 #5 H4 5 1 5 0 107.561 108.836 -1.275 0.019 0.516 H3 C1 #5 H4 5 1 5 0 107.411 108.836 -1.425 0.023 0.516 S1 C2 #6 C1 15 1 1 0 111.504 107.397 4.107 0.267 0.743 S1 C2 #6 H5 15 1 5 0 110.404 109.609 0.795 0.008 0.576 S1 C2 #6 H6 15 1 5 0 107.597 109.609 -2.012 0.052 0.576 C1 C2 #6 H5 1 1 5 0 110.779 110.549 0.230 0.001 0.636 C1 C2 #6 H6 1 1 5 0 109.212 110.549 -1.337 0.025 0.636 H5 C2 #6 H6 5 1 5 0 107.189 108.836 -1.647 0.031 0.516 S1 C3 #7 O1 15 3 7 0 120.412 123.313 -2.901 0.207 1.101 S1 C3 #7 C4 15 3 1 0 116.747 113.612 3.135 0.216 1.024 O1 C3 #7 C4 7 3 1 0 122.557 124.410 -1.853 0.072 0.938 N1 C4 #8 C3 10 1 3 0 116.671 102.655 14.016 2.463 0.634 N1 C4 #8 H7 10 1 5 0 109.163 107.646 1.517 0.037 0.740 N1 C4 #8 H8 10 1 5 0 106.519 107.646 -1.127 0.021 0.740 C3 C4 #8 H7 3 1 5 0 107.981 108.385 -0.404 0.002 0.650 C3 C4 #8 H8 3 1 5 0 107.475 108.385 -0.910 0.012 0.650 H7 C4 #8 H8 5 1 5 0 108.811 108.836 -0.025 0.000 0.516 O2 C5 #9 N1 7 3 10 0 122.855 127.152 -4.297 0.378 0.907 O2 C5 #9 C6 7 3 37 1 120.631 119.968 0.663 0.007 0.734 N1 C5 #9 C6 10 3 37 1 116.449 112.495 3.954 0.367 1.101 C5 C6 #10 C7 3 37 37 1 121.980 114.475 7.505 0.934 0.798 C5 C6 #10 C11 3 37 37 1 118.366 114.475 3.891 0.258 0.798 C7 C6 #10 C11 37 37 37 0 119.647 119.977 -0.330 0.002 0.669 C6 C7 #11 C8 37 37 37 0 119.956 119.977 -0.021 0.000 0.669 C6 C7 #11 H9 37 37 5 0 121.190 120.571 0.619 0.005 0.563 C8 C7 #11 H9 37 37 5 0 118.833 120.571 -1.738 0.038 0.563 C7 C8 #12 C9 37 37 37 0 120.116 119.977 0.139 0.000 0.669 C7 C8 #12 H10 37 37 5 0 120.036 120.571 -0.535 0.004 0.563 C9 C8 #12 H10 37 37 5 0 119.845 120.571 -0.726 0.007 0.563 C8 C9 #13 C10 37 37 37 0 120.112 119.977 0.135 0.000 0.669 C8 C9 #13 H11 37 37 5 0 119.986 120.571 -0.585 0.004 0.563 C10 C9 #13 H11 37 37 5 0 119.900 120.571 -0.671 0.006 0.563 C9 C10 #14 C11 37 37 37 0 119.972 119.977 -0.005 0.000 0.669 C9 C10 #14 H12 37 37 5 0 120.102 120.571 -0.469 0.003 0.563 C11 C10 #14 H12 37 37 5 0 119.925 120.571 -0.646 0.005 0.563 C6 C11 #15 C10 37 37 37 0 120.186 119.977 0.209 0.001 0.669 C6 C11 #15 H13 37 37 5 0 120.172 120.571 -0.399 0.002 0.563 C10 C11 #15 H13 37 37 5 0 119.641 120.571 -0.930 0.011 0.563 TOTAL ANGLE STRAIN ENERGY = 5.7789 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 1 15 3 0 98.828 1.502 0.012 0.014 0.300 C3 S1 #1 C2 3 15 1 0 98.828 1.502 0.021 0.024 0.300 C4 N1 #4 C5 1 10 3 0 119.640 0.040 0.020 0.000 -0.021 C5 N1 #4 C4 3 10 1 0 119.640 0.040 0.012 0.000 0.340 C4 N1 #4 H1 1 10 28 0 117.147 -2.919 0.020 -0.023 0.155 H1 N1 #4 C4 28 10 1 0 117.147 -2.919 -0.003 -0.001 -0.051 C5 N1 #4 H1 3 10 28 0 117.807 -2.470 0.012 -0.010 0.137 H1 N1 #4 C5 28 10 3 0 117.807 -2.470 -0.003 0.001 0.066 C2 C1 #5 H2 1 1 5 0 111.525 0.976 0.011 0.006 0.227 H2 C1 #5 C2 5 1 1 0 111.525 0.976 0.002 0.000 0.070 C2 C1 #5 H3 1 1 5 0 111.860 1.311 0.011 0.008 0.227 H3 C1 #5 C2 5 1 1 0 111.860 1.311 0.002 0.000 0.070 C2 C1 #5 H4 1 1 5 0 109.783 -0.766 0.011 -0.005 0.227 H4 C1 #5 C2 5 1 1 0 109.783 -0.766 0.002 0.000 0.070 H2 C1 #5 H3 5 1 5 0 108.522 -0.314 0.002 0.000 0.115 H3 C1 #5 H2 5 1 5 0 108.522 -0.314 0.002 0.000 0.115 H2 C1 #5 H4 5 1 5 0 107.561 -1.275 0.002 -0.001 0.115 H4 C1 #5 H2 5 1 5 0 107.561 -1.275 0.002 -0.001 0.115 H3 C1 #5 H4 5 1 5 0 107.411 -1.425 0.002 -0.001 0.115 H4 C1 #5 H3 5 1 5 0 107.411 -1.425 0.002 -0.001 0.115 S1 C2 #6 C1 15 1 1 0 111.504 4.107 0.012 0.027 0.217 C1 C2 #6 S1 1 1 15 0 111.504 4.107 0.011 0.016 0.139 S1 C2 #6 H5 15 1 5 0 110.404 0.795 0.012 0.006 0.255 H5 C2 #6 S1 5 1 15 0 110.404 0.795 0.001 0.000 0.018 S1 C2 #6 H6 15 1 5 0 107.597 -2.012 0.012 -0.015 0.255 H6 C2 #6 S1 5 1 15 0 107.597 -2.012 0.002 0.000 0.018 C1 C2 #6 H5 1 1 5 0 110.779 0.230 0.011 0.001 0.227 H5 C2 #6 C1 5 1 1 0 110.779 0.230 0.001 0.000 0.070 C1 C2 #6 H6 1 1 5 0 109.212 -1.337 0.011 -0.009 0.227 H6 C2 #6 C1 5 1 1 0 109.212 -1.337 0.002 0.000 0.070 H5 C2 #6 H6 5 1 5 0 107.189 -1.647 0.001 -0.001 0.115 H6 C2 #6 H5 5 1 5 0 107.189 -1.647 0.002 -0.001 0.115 S1 C3 #7 O1 15 3 7 0 120.412 -2.901 0.021 -0.078 0.500 O1 C3 #7 S1 7 3 15 0 120.412 -2.901 0.005 -0.011 0.300 S1 C3 #7 C4 15 3 1 0 116.747 3.135 0.021 0.084 0.500 C4 C3 #7 S1 1 3 15 0 116.747 3.135 0.039 0.092 0.300 O1 C3 #7 C4 7 3 1 0 122.557 -1.853 0.005 -0.021 0.856 C4 C3 #7 O1 1 3 7 0 122.557 -1.853 0.039 -0.028 0.154 N1 C4 #8 C3 10 1 3 0 116.671 14.016 0.020 0.137 0.195 C3 C4 #8 N1 3 1 10 0 116.671 14.016 0.039 0.052 0.038 N1 C4 #8 H7 10 1 5 0 109.163 1.517 0.020 0.020 0.261 H7 C4 #8 N1 5 1 10 0 109.163 1.517 0.002 0.000 0.043 N1 C4 #8 H8 10 1 5 0 106.519 -1.127 0.020 -0.015 0.261 H8 C4 #8 N1 5 1 10 0 106.519 -1.127 0.002 0.000 0.043 C3 C4 #8 H7 3 1 5 0 107.981 -0.404 0.039 -0.006 0.157 H7 C4 #8 C3 5 1 3 0 107.981 -0.404 0.002 0.000 0.115 C3 C4 #8 H8 3 1 5 0 107.475 -0.910 0.039 -0.014 0.157 H8 C4 #8 C3 5 1 3 0 107.475 -0.910 0.002 0.000 0.115 H7 C4 #8 H8 5 1 5 0 108.811 -0.025 0.002 0.000 0.115 H8 C4 #8 H7 5 1 5 0 108.811 -0.025 0.002 0.000 0.115 O2 C5 #9 N1 7 3 10 0 122.855 -4.297 0.003 -0.029 0.771 N1 C5 #9 O2 10 3 7 0 122.855 -4.297 0.012 -0.045 0.353 O2 C5 #9 C6 7 3 37 2 120.631 0.663 0.003 0.004 0.707 C6 C5 #9 O2 37 3 7 2 120.631 0.663 0.032 0.000 0.007 N1 C5 #9 C6 10 3 37 2 116.449 3.954 0.012 0.035 0.300 C6 C5 #9 N1 37 3 10 2 116.449 3.954 0.032 0.094 0.300 C5 C6 #10 C7 3 37 37 1 121.980 7.505 0.032 0.107 0.179 C7 C6 #10 C5 37 37 3 1 121.980 7.505 0.027 0.111 0.217 C5 C6 #10 C11 3 37 37 1 118.366 3.891 0.032 0.055 0.179 C11 C6 #10 C5 37 37 3 1 118.366 3.891 0.026 0.056 0.217 C7 C6 #10 C11 37 37 37 0 119.647 -0.330 0.027 0.009 -0.411 C11 C6 #10 C7 37 37 37 0 119.647 -0.330 0.026 0.009 -0.411 C6 C7 #11 C8 37 37 37 0 119.956 -0.021 0.027 0.001 -0.411 C8 C7 #11 C6 37 37 37 0 119.956 -0.021 0.023 0.001 -0.411 C6 C7 #11 H9 37 37 5 0 121.190 0.619 0.027 0.011 0.250 H9 C7 #11 C6 5 37 37 0 121.190 0.619 0.002 0.001 0.279 C8 C7 #11 H9 37 37 5 0 118.833 -1.738 0.023 -0.025 0.250 H9 C7 #11 C8 5 37 37 0 118.833 -1.738 0.002 -0.002 0.279 C7 C8 #12 C9 37 37 37 0 120.116 0.139 0.023 -0.003 -0.411 C9 C8 #12 C7 37 37 37 0 120.116 0.139 0.021 -0.003 -0.411 C7 C8 #12 H10 37 37 5 0 120.036 -0.535 0.023 -0.008 0.250 H10 C8 #12 C7 5 37 37 0 120.036 -0.535 0.003 -0.001 0.279 C9 C8 #12 H10 37 37 5 0 119.845 -0.726 0.021 -0.010 0.250 H10 C8 #12 C9 5 37 37 0 119.845 -0.726 0.003 -0.002 0.279 C8 C9 #13 C10 37 37 37 0 120.112 0.135 0.021 -0.003 -0.411 C10 C9 #13 C8 37 37 37 0 120.112 0.135 0.020 -0.003 -0.411 C8 C9 #13 H11 37 37 5 0 119.986 -0.585 0.021 -0.008 0.250 H11 C9 #13 C8 5 37 37 0 119.986 -0.585 0.004 -0.001 0.279 C10 C9 #13 H11 37 37 5 0 119.900 -0.671 0.020 -0.009 0.250 H11 C9 #13 C10 5 37 37 0 119.900 -0.671 0.004 -0.002 0.279 C9 C10 #14 C11 37 37 37 0 119.972 -0.005 0.020 0.000 -0.411 C11 C10 #14 C9 37 37 37 0 119.972 -0.005 0.022 0.000 -0.411 C9 C10 #14 H12 37 37 5 0 120.102 -0.469 0.020 -0.006 0.250 H12 C10 #14 C9 5 37 37 0 120.102 -0.469 0.003 -0.001 0.279 C11 C10 #14 H12 37 37 5 0 119.925 -0.646 0.022 -0.009 0.250 H12 C10 #14 C11 5 37 37 0 119.925 -0.646 0.003 -0.001 0.279 C6 C11 #15 C10 37 37 37 0 120.186 0.209 0.026 -0.006 -0.411 C10 C11 #15 C6 37 37 37 0 120.186 0.209 0.022 -0.005 -0.411 C6 C11 #15 H13 37 37 5 0 120.172 -0.399 0.026 -0.007 0.250 H13 C11 #15 C6 5 37 37 0 120.172 -0.399 0.004 -0.001 0.279 C10 C11 #15 H13 37 37 5 0 119.641 -0.930 0.022 -0.013 0.250 H13 C11 #15 C10 5 37 37 0 119.641 -0.930 0.004 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5384 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 C5 H1 #16 1 10 3 28 -23.394 -0.240 -0.020 C4 N1 H1 C5 #9 1 10 28 3 22.819 -0.228 -0.020 C5 N1 H1 C4 #8 3 10 28 1 -22.964 -0.231 -0.020 S1 C3 O1 C4 #8 15 3 7 1 5.331 0.081 0.130 S1 C3 C4 O1 #2 15 3 1 7 -5.148 0.076 0.130 O1 C3 C4 S1 #1 7 3 1 15 5.455 0.085 0.130 O2 C5 N1 C6 #10 7 3 10 37 2.613 0.017 0.116 O2 C5 C6 N1 #4 7 3 37 10 -2.551 0.017 0.116 N1 C5 C6 O2 #3 10 3 37 7 2.452 0.015 0.116 C5 C6 C7 C11 #15 3 37 37 37 -0.855 0.000 0.027 C5 C6 C11 C7 #11 3 37 37 37 0.824 0.000 0.027 C7 C6 C11 C5 #9 37 37 37 3 -0.834 0.000 0.027 C6 C7 C8 H9 #24 37 37 37 5 1.448 0.001 0.015 C6 C7 H9 C8 #12 37 37 5 37 -1.467 0.001 0.015 C8 C7 H9 C6 #10 37 37 5 37 1.433 0.001 0.015 C7 C8 C9 H10 #25 37 37 37 5 0.505 0.000 0.015 C7 C8 H10 C9 #13 37 37 5 37 -0.504 0.000 0.015 C9 C8 H10 C7 #11 37 37 5 37 0.503 0.000 0.015 C8 C9 C10 H11 #26 37 37 37 5 0.515 0.000 0.015 C8 C9 H11 C10 #14 37 37 5 37 -0.514 0.000 0.015 C10 C9 H11 C8 #12 37 37 5 37 0.514 0.000 0.015 C9 C10 C11 H12 #27 37 37 37 5 0.204 0.000 0.015 C9 C10 H12 C11 #15 37 37 5 37 -0.205 0.000 0.015 C11 C10 H12 C9 #13 37 37 5 37 0.204 0.000 0.015 C6 C11 C10 H13 #28 37 37 37 5 0.107 0.000 0.015 C6 C11 H13 C10 #14 37 37 5 37 -0.107 0.000 0.015 C10 C11 H13 C6 #10 37 37 5 37 0.106 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4050 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #6 C1 #5 H2 15 1 1 5 0 -57.874 0.414 1.142 -0.644 0.367 S1 C2 #6 C1 #5 H3 15 1 1 5 0 63.873 0.307 1.142 -0.644 0.367 S1 C2 #6 C1 #5 H4 15 1 1 5 0 -176.988 0.001 1.142 -0.644 0.367 S1 C3 #7 C4 #8 N1 15 3 1 10 0 -16.311 0.280 0.000 0.400 0.300 S1 C3 #7 C4 #8 H7 15 3 1 5 0 -139.626 0.395 0.000 0.400 0.300 S1 C3 #7 C4 #8 H8 15 3 1 5 0 103.143 0.625 0.000 0.400 0.300 O1 C3 #7 S1 #1 C2 7 3 15 1 0 -46.117 0.739 0.000 1.423 0.000 O1 C3 #7 C4 #8 N1 7 3 1 10 0 169.800 0.239 0.338 2.772 2.145 O1 C3 #7 C4 #8 H7 7 3 1 5 0 46.485 -0.147 0.659 -1.407 0.308 O1 C3 #7 C4 #8 H8 7 3 1 5 0 -70.746 -0.792 0.659 -1.407 0.308 O2 C5 #9 N1 #4 C4 7 3 10 1 0 -4.905 -0.417 -0.319 6.294 -0.147 O2 C5 #9 N1 #4 H1 7 3 10 28 0 -158.234 0.603 1.435 4.975 -0.454 O2 C5 #9 C6 #10 C7 7 3 37 37 1 -155.152 0.398 0.000 2.256 0.000 O2 C5 #9 C6 #10 C11 7 3 37 37 1 23.877 0.370 0.000 2.256 0.000 N1 C5 #9 C6 #10 C7 10 3 37 37 1 27.698 0.540 0.000 2.500 0.000 N1 C5 #9 C6 #10 C11 10 3 37 37 1 -153.273 0.506 0.000 2.500 0.000 C1 C2 #6 S1 #1 C3 1 1 15 3 0 -71.425 0.035 0.000 0.000 0.400 C2 S1 #1 C3 #7 C4 1 15 3 1 0 139.855 0.592 0.000 1.423 0.000 C3 S1 #1 C2 #6 H5 3 15 1 5 0 52.175 0.017 0.000 0.000 0.400 C3 S1 #1 C2 #6 H6 3 15 1 5 0 168.839 0.033 0.000 0.000 0.400 C3 C4 #8 N1 #4 C5 3 1 10 3 0 -83.618 -0.273 3.100 -2.529 1.494 C3 C4 #8 N1 #4 H1 3 1 10 28 0 69.882 0.326 0.079 0.280 0.402 C4 N1 #4 C5 #9 C6 1 10 3 37 2 172.175 0.111 0.000 6.000 0.000 C5 N1 #4 C4 #8 H7 3 10 1 5 0 39.085 -1.317 -2.099 1.363 0.021 C5 N1 #4 C4 #8 H8 3 10 1 5 0 156.416 0.138 -2.099 1.363 0.021 C5 C6 #10 C7 #11 C8 3 37 37 37 0 -179.895 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H9 3 37 37 5 0 1.798 0.007 0.000 7.000 0.000 C5 C6 #10 C11 #15 C10 3 37 37 37 0 179.808 0.000 0.000 7.000 0.000 C5 C6 #10 C11 #15 H13 3 37 37 5 0 -0.069 0.000 0.000 7.000 0.000 C6 C5 #9 N1 #4 H1 37 3 10 28 2 18.847 0.626 0.000 6.000 0.000 C6 C7 #11 C8 #12 C9 37 37 37 37 0 -0.321 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H10 37 37 37 5 0 -179.738 0.000 0.000 7.000 0.000 C6 C11 #15 C10 #14 C9 37 37 37 37 0 0.421 0.000 0.000 7.000 0.000 C6 C11 #15 C10 #14 H12 37 37 37 5 0 -179.815 0.000 0.000 7.000 0.000 C7 C6 #10 C11 #15 C10 37 37 37 37 0 -1.140 0.003 0.000 7.000 0.000 C7 C6 #10 C11 #15 H13 37 37 37 5 0 178.983 0.002 0.000 7.000 0.000 C7 C8 #12 C9 #13 C10 37 37 37 37 0 -0.403 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H11 37 37 37 5 0 -179.809 0.000 0.000 7.000 0.000 C8 C7 #11 C6 #10 C11 37 37 37 37 0 1.088 0.003 0.000 7.000 0.000 C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.354 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 H12 37 37 37 5 0 -179.410 0.001 0.000 7.000 0.000 C9 C8 #12 C7 #11 H9 37 37 37 5 0 178.025 0.008 0.000 7.000 0.000 C9 C10 #14 C11 #15 H13 37 37 37 5 0 -179.702 0.000 0.000 7.000 0.000 C10 C9 #13 C8 #12 H10 37 37 37 5 0 179.015 0.002 0.000 7.000 0.000 C11 C6 #10 C7 #11 H9 37 37 37 5 0 -177.218 0.016 0.000 7.000 0.000 C11 C10 #14 C9 #13 H11 37 37 37 5 0 179.760 0.000 0.000 7.000 0.000 H1 N1 #4 C4 #8 H7 28 10 1 5 0 -167.415 0.021 -0.616 0.000 0.274 H1 N1 #4 C4 #8 H8 28 10 1 5 0 -50.084 -0.488 -0.616 0.000 0.274 H2 C1 #5 C2 #6 H5 5 1 1 5 0 178.739 0.000 0.284 -1.386 0.314 H2 C1 #5 C2 #6 H6 5 1 1 5 0 60.903 -0.847 0.284 -1.386 0.314 H3 C1 #5 C2 #6 H5 5 1 1 5 0 -59.513 -0.815 0.284 -1.386 0.314 H3 C1 #5 C2 #6 H6 5 1 1 5 0 -177.349 -0.001 0.284 -1.386 0.314 H4 C1 #5 C2 #6 H5 5 1 1 5 0 59.626 -0.818 0.284 -1.386 0.314 H4 C1 #5 C2 #6 H6 5 1 1 5 0 -58.211 -0.784 0.284 -1.386 0.314 H9 C7 #11 C8 #12 H10 5 37 37 5 0 -1.392 0.004 0.000 7.000 0.000 H10 C8 #12 C9 #13 H11 5 37 37 5 0 -0.391 0.000 0.000 7.000 0.000 H11 C9 #13 C10 #14 H12 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H12 C10 #14 C11 #15 H13 5 37 37 5 0 0.063 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.6655 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 23.638 23.633 51.024 -27.391 -0.612 0.617 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 S1 #1 3.969 -0.112 0.141 -0.253 17.473 4.040 0.113 N1 #4 S1 #1 3.021 3.046 5.109 -2.064 21.964 4.162 0.130 N1 #4 O1 #2 3.675 -0.070 0.081 -0.151 27.825 3.717 0.070 C1 #5 O1 #2 3.547 -0.057 0.133 -0.190 0.000 3.747 0.067 C1 #5 O2 #3 3.738 -0.067 0.069 -0.135 0.000 3.747 0.067 C1 #5 N1 #4 4.421 -0.049 0.014 -0.063 0.000 3.914 0.070 C2 #6 O1 #2 2.972 0.456 1.054 -0.598 -10.803 3.747 0.067 C2 #6 N1 #4 4.404 -0.049 0.015 -0.064 -12.520 3.914 0.070 C3 #7 O2 #3 3.431 -0.028 0.218 -0.245 -35.349 3.776 0.066 C3 #7 C1 #5 3.237 0.272 0.775 -0.503 0.000 3.961 0.068 C4 #8 O2 #3 2.777 1.205 2.130 -0.924 -18.131 3.747 0.067 C4 #8 C1 #5 4.223 -0.058 0.027 -0.086 0.000 3.938 0.068 C4 #8 C2 #6 4.042 -0.066 0.048 -0.114 5.055 3.938 0.068 C5 #9 S1 #1 3.595 0.159 0.869 -0.710 -18.381 4.198 0.129 C5 #9 C1 #5 4.134 -0.063 0.039 -0.102 0.000 3.961 0.068 C5 #9 C2 #6 4.565 -0.043 0.011 -0.053 9.000 3.961 0.068 C5 #9 C3 #7 3.307 0.196 0.651 -0.455 26.227 3.984 0.068 C6 #10 S1 #1 4.395 -0.130 0.097 -0.227 -2.389 4.286 0.134 C6 #10 C3 #7 4.565 -0.049 0.016 -0.066 4.032 4.095 0.067 C6 #10 C4 #8 3.789 -0.048 0.166 -0.214 2.019 4.075 0.067 C7 #11 S1 #1 5.038 -0.076 0.016 -0.092 3.632 4.286 0.134 C7 #11 O2 #3 3.599 -0.036 0.176 -0.211 5.836 3.916 0.061 C7 #11 N1 #4 2.905 1.858 3.032 -1.173 9.231 4.055 0.068 C7 #11 C4 #8 4.358 -0.058 0.028 -0.086 -4.081 4.075 0.067 C8 #12 N1 #4 4.280 -0.061 0.034 -0.095 8.398 4.055 0.068 C8 #12 C5 #9 3.801 -0.047 0.171 -0.217 -5.275 4.095 0.067 C9 #13 C5 #9 4.285 -0.062 0.037 -0.100 -6.249 4.095 0.067 C9 #13 C6 #10 2.797 3.936 5.781 -1.845 -1.131 4.193 0.068 C10 #14 O2 #3 4.207 -0.052 0.024 -0.076 6.669 3.916 0.061 C10 #14 C5 #9 3.772 -0.041 0.188 -0.229 -5.316 4.095 0.067 C10 #14 C7 #11 2.795 3.951 5.800 -1.849 1.969 4.193 0.068 C11 #15 S1 #1 5.045 -0.076 0.016 -0.091 3.627 4.286 0.134 C11 #15 O2 #3 2.824 1.542 2.550 -1.008 7.410 3.916 0.061 C11 #15 N1 #4 3.665 -0.023 0.240 -0.262 7.341 4.055 0.068 C11 #15 C8 #12 2.791 4.005 5.871 -1.866 1.972 4.193 0.068 H1 #16 S1 #1 2.958 -0.027 0.014 -0.041 -15.153 2.793 0.030 H1 #16 C3 #7 2.936 -0.001 0.139 -0.140 20.058 3.299 0.033 H1 #16 C6 #10 2.579 0.426 0.803 -0.378 3.022 3.403 0.031 H1 #16 C7 #11 2.637 0.310 0.637 -0.327 -6.859 3.403 0.031 H2 #17 S1 #1 2.959 0.656 1.214 -0.558 0.000 3.929 0.044 H2 #17 O2 #3 3.434 -0.034 0.020 -0.054 0.000 3.280 0.036 H2 #17 C3 #7 3.692 -0.027 0.022 -0.049 0.000 3.633 0.027 H2 #17 C5 #9 3.718 -0.027 0.020 -0.047 0.000 3.633 0.027 H2 #17 C11 #15 3.999 -0.022 0.012 -0.035 0.000 3.793 0.025 H3 #18 S1 #1 3.017 0.503 0.996 -0.493 0.000 3.929 0.044 H3 #18 O1 #2 3.074 -0.028 0.082 -0.111 0.000 3.280 0.036 H3 #18 O2 #3 3.100 -0.031 0.074 -0.105 0.000 3.280 0.036 H3 #18 C3 #7 2.859 0.215 0.475 -0.260 0.000 3.633 0.027 H3 #18 C4 #8 3.667 -0.028 0.022 -0.050 0.000 3.599 0.028 H3 #18 C5 #9 3.722 -0.027 0.020 -0.047 0.000 3.633 0.027 H4 #19 S1 #1 3.733 -0.039 0.085 -0.124 0.000 3.929 0.044 H5 #20 O1 #2 2.607 0.240 0.561 -0.321 0.000 3.280 0.036 H5 #20 C3 #7 2.830 0.251 0.528 -0.277 0.000 3.633 0.027 H5 #20 H2 #17 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H5 #20 H3 #18 2.527 0.033 0.156 -0.123 0.000 2.970 0.022 H5 #20 H4 #19 2.496 0.046 0.179 -0.133 0.000 2.970 0.022 H6 #21 C3 #7 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027 H6 #21 H2 #17 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H6 #21 H3 #18 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #21 H4 #19 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H7 #22 S1 #1 3.632 -0.029 0.119 -0.149 0.000 3.929 0.044 H7 #22 O1 #2 2.659 0.170 0.452 -0.283 0.000 3.280 0.036 H7 #22 O2 #3 2.502 0.447 0.865 -0.418 0.000 3.280 0.036 H7 #22 C5 #9 2.612 0.719 1.182 -0.463 0.000 3.633 0.027 H8 #23 S1 #1 3.375 0.049 0.288 -0.239 0.000 3.929 0.044 H8 #23 O1 #2 2.793 0.054 0.260 -0.206 0.000 3.280 0.036 H8 #23 C5 #9 3.294 -0.011 0.093 -0.104 0.000 3.633 0.027 H8 #23 H1 #16 2.381 0.030 0.149 -0.119 0.000 2.792 0.021 H9 #24 N1 #4 2.654 0.506 0.906 -0.400 -13.449 3.563 0.030 H9 #24 C5 #9 2.772 0.339 0.655 -0.317 7.198 3.633 0.027 H9 #24 C9 #13 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H9 #24 C10 #14 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H9 #24 C11 #15 3.415 -0.006 0.091 -0.098 -1.617 3.793 0.025 H9 #24 H1 #16 2.241 0.118 0.294 -0.176 8.043 2.792 0.021 H10 #25 C6 #10 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025 H10 #25 C10 #14 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H10 #25 C11 #15 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H10 #25 H9 #24 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 H11 #26 C6 #10 3.884 -0.024 0.018 -0.042 1.091 3.793 0.025 H11 #26 C7 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H11 #26 C11 #15 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H11 #26 H10 #25 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H12 #27 C6 #10 3.408 -0.005 0.093 -0.099 0.931 3.793 0.025 H12 #27 C7 #11 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H12 #27 C8 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #27 H11 #26 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H13 #28 O2 #3 2.549 0.342 0.713 -0.371 -10.924 3.280 0.036 H13 #28 C5 #9 2.680 0.528 0.921 -0.393 7.441 3.633 0.027 H13 #28 C7 #11 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025 H13 #28 C8 #12 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H13 #28 C9 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H13 #28 H12 #27 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-BENZOYL-DL-ALANINE ETHYL DITHIOESTER PEPSEQ A=1 ALA* 981051407 New Structure Name/Conformational Index: CITPEA10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S=C O1 #3 O=CN N1 #4 NC=O C1 #5 CR C2 #6 CR C3 #7 CSS C4 #8 CR C5 #9 CR C6 #10 C=ON C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB C11 #15 CB C12 #16 CB H1 #17 HNCO H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC H15 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 16 O1 #3 7 N1 #4 10 C1 #5 1 C2 #6 1 C3 #7 3 C4 #8 1 C5 #9 1 C6 #10 3 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 C11 #15 37 C12 #16 37 H1 #17 28 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 H15 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 S2 #2 -0.380 O1 #3 -0.570 N1 #4 -0.730 C1 #5 0.000 C2 #6 0.230 C3 #7 0.460 C4 #8 0.361 C5 #9 0.000 C6 #10 0.544 C7 #11 0.086 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 C12 #16 -0.150 H1 #17 0.370 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.150 H12 #28 0.150 H13 #29 0.150 H14 #30 0.150 H15 #31 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 34.82779 Bond Stretching 3.16411 Angle Bending 5.24901 Out-of-Plane Bending 0.19929 Stretch-Bend 0.85114 Bond Torsion Rotatable Bonds 0.78310 Ring Bonds 0.05685 Total Torsion 0.83995 Nonbonded vdW Repulsion 62.09658 vdW Attraction -34.95779 Net vdW 27.13878 Electrostatic -2.61450 RMS gradient = 3.12E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #6 15 1 0 1.819 1.805 0.014 0.042 2.893 S1 #1 C3 #7 15 3 0 1.776 1.748 0.028 0.190 3.536 S2 #2 C3 #7 16 3 0 1.684 1.665 0.019 0.116 4.735 O1 #3 C6 #10 7 3 0 1.226 1.222 0.004 0.011 12.950 N1 #4 C4 #8 10 1 0 1.462 1.436 0.026 0.215 4.664 N1 #4 C6 #10 10 3 0 1.378 1.369 0.009 0.030 5.829 N1 #4 H1 #17 10 28 0 1.010 1.015 -0.005 0.012 6.663 C1 #5 C2 #6 1 1 0 1.518 1.508 0.010 0.030 4.258 C1 #5 H2 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #5 H3 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #5 H4 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #6 H5 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 H6 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #7 C4 #8 3 1 0 1.545 1.492 0.053 0.753 4.190 C4 #8 C5 #9 1 1 0 1.529 1.508 0.021 0.125 4.258 C4 #8 H7 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #9 H8 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #9 H9 #25 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #9 H10 #26 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #10 C7 #11 3 37 1 1.490 1.457 0.033 0.326 4.488 C7 #11 C8 #12 37 37 0 1.401 1.374 0.027 0.282 5.573 C7 #11 C12 #16 37 37 0 1.401 1.374 0.027 0.282 5.573 C8 #12 C9 #13 37 37 0 1.398 1.374 0.024 0.214 5.573 C8 #12 H11 #27 37 5 0 1.085 1.084 0.001 0.001 5.306 C9 #13 C10 #14 37 37 0 1.395 1.374 0.021 0.163 5.573 C9 #13 H12 #28 37 5 0 1.088 1.084 0.004 0.005 5.306 C10 #14 C11 #15 37 37 0 1.394 1.374 0.020 0.152 5.573 C10 #14 H13 #29 37 5 0 1.087 1.084 0.003 0.005 5.306 C11 #15 C12 #16 37 37 0 1.396 1.374 0.022 0.183 5.573 C11 #15 H14 #30 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #16 H15 #31 37 5 0 1.089 1.084 0.005 0.008 5.306 TOTAL BOND STRAIN ENERGY = 3.1641 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 1 15 3 0 101.761 97.326 4.435 0.554 1.325 C4 N1 #4 C6 1 10 3 0 121.542 119.600 1.942 0.067 0.821 C4 N1 #4 H1 1 10 28 0 117.478 120.066 -2.588 0.082 0.552 C6 N1 #4 H1 3 10 28 0 120.171 120.277 -0.106 0.000 0.575 C2 C1 #5 H2 1 1 5 0 111.486 110.549 0.937 0.012 0.636 C2 C1 #5 H3 1 1 5 0 111.916 110.549 1.367 0.026 0.636 C2 C1 #5 H4 1 1 5 0 109.736 110.549 -0.813 0.009 0.636 H2 C1 #5 H3 5 1 5 0 108.804 108.836 -0.032 0.000 0.516 H2 C1 #5 H4 5 1 5 0 107.434 108.836 -1.402 0.022 0.516 H3 C1 #5 H4 5 1 5 0 107.278 108.836 -1.558 0.028 0.516 S1 C2 #6 C1 15 1 1 0 112.430 107.397 5.033 0.398 0.743 S1 C2 #6 H5 15 1 5 0 110.873 109.609 1.264 0.020 0.576 S1 C2 #6 H6 15 1 5 0 107.036 109.609 -2.573 0.085 0.576 C1 C2 #6 H5 1 1 5 0 110.776 110.549 0.227 0.001 0.636 C1 C2 #6 H6 1 1 5 0 108.835 110.549 -1.714 0.041 0.636 H5 C2 #6 H6 5 1 5 0 106.628 108.836 -2.208 0.056 0.516 S1 C3 #7 S2 15 3 16 0 122.881 124.329 -1.448 0.046 0.981 S1 C3 #7 C4 15 3 1 0 116.046 113.612 2.434 0.131 1.024 S2 C3 #7 C4 16 3 1 0 120.723 119.986 0.737 0.011 0.949 N1 C4 #8 C3 10 1 3 0 111.892 102.655 9.237 1.109 0.634 N1 C4 #8 C5 10 1 1 0 109.726 109.960 -0.234 0.001 1.050 N1 C4 #8 H7 10 1 5 0 107.810 107.646 0.164 0.000 0.740 C3 C4 #8 C5 3 1 1 0 110.429 107.517 2.912 0.142 0.777 C3 C4 #8 H7 3 1 5 0 108.731 108.385 0.346 0.002 0.650 C5 C4 #8 H7 1 1 5 0 108.139 110.549 -2.410 0.082 0.636 C4 C5 #9 H8 1 1 5 0 111.295 110.549 0.746 0.008 0.636 C4 C5 #9 H9 1 1 5 0 111.634 110.549 1.085 0.016 0.636 C4 C5 #9 H10 1 1 5 0 110.588 110.549 0.039 0.000 0.636 H8 C5 #9 H9 5 1 5 0 107.656 108.836 -1.180 0.016 0.516 H8 C5 #9 H10 5 1 5 0 108.072 108.836 -0.764 0.007 0.516 H9 C5 #9 H10 5 1 5 0 107.425 108.836 -1.411 0.023 0.516 O1 C6 #10 N1 7 3 10 0 122.873 127.152 -4.279 0.375 0.907 O1 C6 #10 C7 7 3 37 1 120.187 119.968 0.219 0.001 0.734 N1 C6 #10 C7 10 3 37 1 116.939 112.495 4.444 0.462 1.101 C6 C7 #11 C8 3 37 37 1 122.588 114.475 8.113 1.086 0.798 C6 C7 #11 C12 3 37 37 1 117.944 114.475 3.469 0.205 0.798 C8 C7 #11 C12 37 37 37 0 119.453 119.977 -0.524 0.004 0.669 C7 C8 #12 C9 37 37 37 0 120.009 119.977 0.032 0.000 0.669 C7 C8 #12 H11 37 37 5 0 121.601 120.571 1.030 0.013 0.563 C9 C8 #12 H11 37 37 5 0 118.362 120.571 -2.209 0.061 0.563 C8 C9 #13 C10 37 37 37 0 120.178 119.977 0.201 0.001 0.669 C8 C9 #13 H12 37 37 5 0 120.017 120.571 -0.554 0.004 0.563 C10 C9 #13 H12 37 37 5 0 119.802 120.571 -0.769 0.007 0.563 C9 C10 #14 C11 37 37 37 0 120.060 119.977 0.083 0.000 0.669 C9 C10 #14 H13 37 37 5 0 120.023 120.571 -0.548 0.004 0.563 C11 C10 #14 H13 37 37 5 0 119.915 120.571 -0.656 0.005 0.563 C10 C11 #15 C12 37 37 37 0 119.955 119.977 -0.022 0.000 0.669 C10 C11 #15 H14 37 37 5 0 120.131 120.571 -0.440 0.002 0.563 C12 C11 #15 H14 37 37 5 0 119.914 120.571 -0.657 0.005 0.563 C7 C12 #16 C11 37 37 37 0 120.333 119.977 0.356 0.002 0.669 C7 C12 #16 H15 37 37 5 0 120.116 120.571 -0.455 0.003 0.563 C11 C12 #16 H15 37 37 5 0 119.551 120.571 -1.020 0.013 0.563 TOTAL ANGLE STRAIN ENERGY = 5.2490 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 1 15 3 0 101.761 4.435 0.014 0.048 0.300 C3 S1 #1 C2 3 15 1 0 101.761 4.435 0.028 0.094 0.300 C4 N1 #4 C6 1 10 3 0 121.542 1.942 0.026 -0.003 -0.021 C6 N1 #4 C4 3 10 1 0 121.542 1.942 0.009 0.014 0.340 C4 N1 #4 H1 1 10 28 0 117.478 -2.588 0.026 -0.026 0.155 H1 N1 #4 C4 28 10 1 0 117.478 -2.588 -0.005 -0.002 -0.051 C6 N1 #4 H1 3 10 28 0 120.171 -0.106 0.009 0.000 0.137 H1 N1 #4 C6 28 10 3 0 120.171 -0.106 -0.005 0.000 0.066 C2 C1 #5 H2 1 1 5 0 111.486 0.937 0.010 0.005 0.227 H2 C1 #5 C2 5 1 1 0 111.486 0.937 0.001 0.000 0.070 C2 C1 #5 H3 1 1 5 0 111.916 1.367 0.010 0.008 0.227 H3 C1 #5 C2 5 1 1 0 111.916 1.367 0.001 0.000 0.070 C2 C1 #5 H4 1 1 5 0 109.736 -0.813 0.010 -0.005 0.227 H4 C1 #5 C2 5 1 1 0 109.736 -0.813 0.002 0.000 0.070 H2 C1 #5 H3 5 1 5 0 108.804 -0.032 0.001 0.000 0.115 H3 C1 #5 H2 5 1 5 0 108.804 -0.032 0.001 0.000 0.115 H2 C1 #5 H4 5 1 5 0 107.434 -1.402 0.001 -0.001 0.115 H4 C1 #5 H2 5 1 5 0 107.434 -1.402 0.002 -0.001 0.115 H3 C1 #5 H4 5 1 5 0 107.278 -1.558 0.001 0.000 0.115 H4 C1 #5 H3 5 1 5 0 107.278 -1.558 0.002 -0.001 0.115 S1 C2 #6 C1 15 1 1 0 112.430 5.033 0.014 0.039 0.217 C1 C2 #6 S1 1 1 15 0 112.430 5.033 0.010 0.018 0.139 S1 C2 #6 H5 15 1 5 0 110.873 1.264 0.014 0.012 0.255 H5 C2 #6 S1 5 1 15 0 110.873 1.264 0.001 0.000 0.018 S1 C2 #6 H6 15 1 5 0 107.036 -2.573 0.014 -0.024 0.255 H6 C2 #6 S1 5 1 15 0 107.036 -2.573 0.002 0.000 0.018 C1 C2 #6 H5 1 1 5 0 110.776 0.227 0.010 0.001 0.227 H5 C2 #6 C1 5 1 1 0 110.776 0.227 0.001 0.000 0.070 C1 C2 #6 H6 1 1 5 0 108.835 -1.714 0.010 -0.010 0.227 H6 C2 #6 C1 5 1 1 0 108.835 -1.714 0.002 -0.001 0.070 H5 C2 #6 H6 5 1 5 0 106.628 -2.208 0.001 0.000 0.115 H6 C2 #6 H5 5 1 5 0 106.628 -2.208 0.002 -0.001 0.115 S1 C3 #7 S2 15 3 16 0 122.881 -1.448 0.028 -0.051 0.500 S2 C3 #7 S1 16 3 15 0 122.881 -1.448 0.019 -0.034 0.500 S1 C3 #7 C4 15 3 1 0 116.046 2.434 0.028 0.086 0.500 C4 C3 #7 S1 1 3 15 0 116.046 2.434 0.053 0.097 0.300 S2 C3 #7 C4 16 3 1 0 120.723 0.737 0.019 0.017 0.500 C4 C3 #7 S2 1 3 16 0 120.723 0.737 0.053 0.029 0.300 N1 C4 #8 C3 10 1 3 0 111.892 9.237 0.026 0.118 0.195 C3 C4 #8 N1 3 1 10 0 111.892 9.237 0.053 0.046 0.038 N1 C4 #8 C5 10 1 1 0 109.726 -0.234 0.026 -0.005 0.338 C5 C4 #8 N1 1 1 10 0 109.726 -0.234 0.021 -0.002 0.187 N1 C4 #8 H7 10 1 5 0 107.810 0.164 0.026 0.003 0.261 H7 C4 #8 N1 5 1 10 0 107.810 0.164 0.004 0.000 0.043 C3 C4 #8 C5 3 1 1 0 110.429 2.912 0.053 0.035 0.092 C5 C4 #8 C3 1 1 3 0 110.429 2.912 0.021 0.032 0.211 C3 C4 #8 H7 3 1 5 0 108.731 0.346 0.053 0.007 0.157 H7 C4 #8 C3 5 1 3 0 108.731 0.346 0.004 0.000 0.115 C5 C4 #8 H7 1 1 5 0 108.139 -2.410 0.021 -0.028 0.227 H7 C4 #8 C5 5 1 1 0 108.139 -2.410 0.004 -0.002 0.070 C4 C5 #9 H8 1 1 5 0 111.295 0.746 0.021 0.009 0.227 H8 C5 #9 C4 5 1 1 0 111.295 0.746 0.002 0.000 0.070 C4 C5 #9 H9 1 1 5 0 111.634 1.085 0.021 0.013 0.227 H9 C5 #9 C4 5 1 1 0 111.634 1.085 0.003 0.001 0.070 C4 C5 #9 H10 1 1 5 0 110.588 0.039 0.021 0.000 0.227 H10 C5 #9 C4 5 1 1 0 110.588 0.039 0.003 0.000 0.070 H8 C5 #9 H9 5 1 5 0 107.656 -1.180 0.002 -0.001 0.115 H9 C5 #9 H8 5 1 5 0 107.656 -1.180 0.003 -0.001 0.115 H8 C5 #9 H10 5 1 5 0 108.072 -0.764 0.002 0.000 0.115 H10 C5 #9 H8 5 1 5 0 108.072 -0.764 0.003 -0.001 0.115 H9 C5 #9 H10 5 1 5 0 107.425 -1.411 0.003 -0.001 0.115 H10 C5 #9 H9 5 1 5 0 107.425 -1.411 0.003 -0.001 0.115 O1 C6 #10 N1 7 3 10 0 122.873 -4.279 0.004 -0.029 0.771 N1 C6 #10 O1 10 3 7 0 122.873 -4.279 0.009 -0.033 0.353 O1 C6 #10 C7 7 3 37 2 120.187 0.219 0.004 0.001 0.707 C7 C6 #10 O1 37 3 7 2 120.187 0.219 0.033 0.000 0.007 N1 C6 #10 C7 10 3 37 2 116.939 4.444 0.009 0.029 0.300 C7 C6 #10 N1 37 3 10 2 116.939 4.444 0.033 0.110 0.300 C6 C7 #11 C8 3 37 37 1 122.588 8.113 0.033 0.120 0.179 C8 C7 #11 C6 37 37 3 1 122.588 8.113 0.027 0.120 0.217 C6 C7 #11 C12 3 37 37 1 117.944 3.469 0.033 0.051 0.179 C12 C7 #11 C6 37 37 3 1 117.944 3.469 0.027 0.051 0.217 C8 C7 #11 C12 37 37 37 0 119.453 -0.524 0.027 0.015 -0.411 C12 C7 #11 C8 37 37 37 0 119.453 -0.524 0.027 0.015 -0.411 C7 C8 #12 C9 37 37 37 0 120.009 0.032 0.027 -0.001 -0.411 C9 C8 #12 C7 37 37 37 0 120.009 0.032 0.024 -0.001 -0.411 C7 C8 #12 H11 37 37 5 0 121.601 1.030 0.027 0.018 0.250 H11 C8 #12 C7 5 37 37 0 121.601 1.030 0.001 0.001 0.279 C9 C8 #12 H11 37 37 5 0 118.362 -2.209 0.024 -0.033 0.250 H11 C8 #12 C9 5 37 37 0 118.362 -2.209 0.001 -0.002 0.279 C8 C9 #13 C10 37 37 37 0 120.178 0.201 0.024 -0.005 -0.411 C10 C9 #13 C8 37 37 37 0 120.178 0.201 0.021 -0.004 -0.411 C8 C9 #13 H12 37 37 5 0 120.017 -0.554 0.024 -0.008 0.250 H12 C9 #13 C8 5 37 37 0 120.017 -0.554 0.004 -0.001 0.279 C10 C9 #13 H12 37 37 5 0 119.802 -0.769 0.021 -0.010 0.250 H12 C9 #13 C10 5 37 37 0 119.802 -0.769 0.004 -0.002 0.279 C9 C10 #14 C11 37 37 37 0 120.060 0.083 0.021 -0.002 -0.411 C11 C10 #14 C9 37 37 37 0 120.060 0.083 0.020 -0.002 -0.411 C9 C10 #14 H13 37 37 5 0 120.023 -0.548 0.021 -0.007 0.250 H13 C10 #14 C9 5 37 37 0 120.023 -0.548 0.003 -0.001 0.279 C11 C10 #14 H13 37 37 5 0 119.915 -0.656 0.020 -0.008 0.250 H13 C10 #14 C11 5 37 37 0 119.915 -0.656 0.003 -0.002 0.279 C10 C11 #15 C12 37 37 37 0 119.955 -0.022 0.020 0.000 -0.411 C12 C11 #15 C10 37 37 37 0 119.955 -0.022 0.022 0.001 -0.411 C10 C11 #15 H14 37 37 5 0 120.131 -0.440 0.020 -0.005 0.250 H14 C11 #15 C10 5 37 37 0 120.131 -0.440 0.003 -0.001 0.279 C12 C11 #15 H14 37 37 5 0 119.914 -0.657 0.022 -0.009 0.250 H14 C11 #15 C12 5 37 37 0 119.914 -0.657 0.003 -0.002 0.279 C7 C12 #16 C11 37 37 37 0 120.333 0.356 0.027 -0.010 -0.411 C11 C12 #16 C7 37 37 37 0 120.333 0.356 0.022 -0.008 -0.411 C7 C12 #16 H15 37 37 5 0 120.116 -0.455 0.027 -0.008 0.250 H15 C12 #16 C7 5 37 37 0 120.116 -0.455 0.005 -0.001 0.279 C11 C12 #16 H15 37 37 5 0 119.551 -1.020 0.022 -0.014 0.250 H15 C12 #16 C11 5 37 37 0 119.551 -1.020 0.005 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8511 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 C6 H1 #17 1 10 3 28 -9.117 -0.036 -0.020 C4 N1 H1 C6 #10 1 10 28 3 8.756 -0.034 -0.020 C6 N1 H1 C4 #8 3 10 28 1 -8.987 -0.035 -0.020 S1 C3 S2 C4 #8 15 3 16 1 6.075 0.105 0.130 S1 C3 C4 S2 #2 15 3 1 16 -5.677 0.092 0.130 S2 C3 C4 S1 #1 16 3 1 15 5.934 0.100 0.130 O1 C6 N1 C7 #11 7 3 10 37 -0.455 0.001 0.116 O1 C6 C7 N1 #4 7 3 37 10 0.442 0.000 0.116 N1 C6 C7 O1 #3 10 3 37 7 -0.429 0.000 0.116 C6 C7 C8 C12 #16 3 37 37 37 1.247 0.001 0.027 C6 C7 C12 C8 #12 3 37 37 37 -1.189 0.001 0.027 C8 C7 C12 C6 #10 37 37 37 3 1.206 0.001 0.027 C7 C8 C9 H11 #27 37 37 37 5 -1.666 0.001 0.015 C7 C8 H11 C9 #13 37 37 5 37 1.694 0.001 0.015 C9 C8 H11 C7 #11 37 37 5 37 -1.640 0.001 0.015 C8 C9 C10 H12 #28 37 37 37 5 -0.518 0.000 0.015 C8 C9 H12 C10 #14 37 37 5 37 0.517 0.000 0.015 C10 C9 H12 C8 #12 37 37 5 37 -0.516 0.000 0.015 C9 C10 C11 H13 #29 37 37 37 5 -0.493 0.000 0.015 C9 C10 H13 C11 #15 37 37 5 37 0.493 0.000 0.015 C11 C10 H13 C9 #13 37 37 5 37 -0.492 0.000 0.015 C10 C11 C12 H14 #30 37 37 37 5 -0.201 0.000 0.015 C10 C11 H14 C12 #16 37 37 5 37 0.201 0.000 0.015 C12 C11 H14 C10 #14 37 37 5 37 -0.201 0.000 0.015 C7 C12 C11 H15 #31 37 37 37 5 -0.120 0.000 0.015 C7 C12 H15 C11 #15 37 37 5 37 0.119 0.000 0.015 C11 C12 H15 C7 #11 37 37 5 37 -0.119 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1993 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #6 C1 #5 H2 15 1 1 5 0 -57.556 0.420 1.142 -0.644 0.367 S1 C2 #6 C1 #5 H3 15 1 1 5 0 64.568 0.296 1.142 -0.644 0.367 S1 C2 #6 C1 #5 H4 15 1 1 5 0 -176.456 0.002 1.142 -0.644 0.367 S1 C3 #7 C4 #8 N1 15 3 1 10 0 -40.884 0.240 0.000 0.400 0.300 S1 C3 #7 C4 #8 C5 15 3 1 1 0 81.653 0.478 0.000 0.400 0.300 S1 C3 #7 C4 #8 H7 15 3 1 5 0 -159.852 0.123 0.000 0.400 0.300 S2 C3 #7 S1 #1 C2 16 3 15 1 0 -57.864 1.020 0.000 1.423 0.000 S2 C3 #7 C4 #8 N1 16 3 1 10 0 145.723 0.310 0.000 0.400 0.300 S2 C3 #7 C4 #8 C5 16 3 1 1 0 -91.740 0.563 0.000 0.400 0.300 S2 C3 #7 C4 #8 H7 16 3 1 5 0 26.755 0.256 0.000 0.400 0.300 O1 C6 #10 N1 #4 C4 7 3 10 1 0 -5.634 -0.401 -0.319 6.294 -0.147 O1 C6 #10 N1 #4 H1 7 3 10 28 0 -175.073 0.032 1.435 4.975 -0.454 O1 C6 #10 C7 #11 C8 7 3 37 37 1 152.295 0.488 0.000 2.256 0.000 O1 C6 #10 C7 #11 C12 7 3 37 37 1 -26.294 0.443 0.000 2.256 0.000 N1 C4 #8 C5 #9 H8 10 1 1 5 0 -178.888 0.000 0.000 0.000 0.427 N1 C4 #8 C5 #9 H9 10 1 1 5 0 60.795 0.000 0.000 0.000 0.427 N1 C4 #8 C5 #9 H10 10 1 1 5 0 -58.750 0.000 0.000 0.000 0.427 N1 C6 #10 C7 #11 C8 10 3 37 37 1 -28.202 0.558 0.000 2.500 0.000 N1 C6 #10 C7 #11 C12 10 3 37 37 1 153.210 0.508 0.000 2.500 0.000 C1 C2 #6 S1 #1 C3 1 1 15 3 0 -68.074 0.018 0.000 0.000 0.400 C2 S1 #1 C3 #7 C4 1 15 3 1 0 128.901 0.862 0.000 1.423 0.000 C3 S1 #1 C2 #6 H5 3 15 1 5 0 56.545 0.003 0.000 0.000 0.400 C3 S1 #1 C2 #6 H6 3 15 1 5 0 172.468 0.015 0.000 0.000 0.400 C3 C4 #8 N1 #4 C6 3 1 10 3 0 -89.040 -0.243 3.100 -2.529 1.494 C3 C4 #8 N1 #4 H1 3 1 10 28 0 80.672 0.425 0.079 0.280 0.402 C3 C4 #8 C5 #9 H8 3 1 1 5 0 57.316 -0.156 -0.256 0.058 0.000 C3 C4 #8 C5 #9 H9 3 1 1 5 0 -63.002 -0.140 -0.256 0.058 0.000 C3 C4 #8 C5 #9 H10 3 1 1 5 0 177.454 0.000 -0.256 0.058 0.000 C4 N1 #4 C6 #10 C7 1 10 3 37 2 174.877 0.048 0.000 6.000 0.000 C5 C4 #8 N1 #4 C6 1 1 10 3 0 148.024 0.640 -1.027 0.694 0.948 C5 C4 #8 N1 #4 H1 1 1 10 28 0 -42.265 0.374 0.552 -0.380 0.326 C6 N1 #4 C4 #8 H7 3 10 1 5 0 30.471 -1.593 -2.099 1.363 0.021 C6 C7 #11 C8 #12 C9 3 37 37 37 0 -179.713 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H11 3 37 37 5 0 -1.669 0.006 0.000 7.000 0.000 C6 C7 #11 C12 #16 C11 3 37 37 37 0 179.845 0.000 0.000 7.000 0.000 C6 C7 #11 C12 #16 H15 3 37 37 5 0 -0.294 0.000 0.000 7.000 0.000 C7 C6 #10 N1 #4 H1 37 3 10 28 2 5.438 0.054 0.000 6.000 0.000 C7 C8 #12 C9 #13 C10 37 37 37 37 0 0.339 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H12 37 37 37 5 0 179.741 0.000 0.000 7.000 0.000 C7 C12 #16 C11 #15 C10 37 37 37 37 0 -0.465 0.000 0.000 7.000 0.000 C7 C12 #16 C11 #15 H14 37 37 37 5 0 179.766 0.000 0.000 7.000 0.000 C8 C7 #11 C12 #16 C11 37 37 37 37 0 1.210 0.003 0.000 7.000 0.000 C8 C7 #11 C12 #16 H15 37 37 37 5 0 -178.928 0.002 0.000 7.000 0.000 C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.414 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 H13 37 37 37 5 0 179.845 0.000 0.000 7.000 0.000 C9 C8 #12 C7 #11 C12 37 37 37 37 0 -1.145 0.003 0.000 7.000 0.000 C9 C10 #14 C11 #15 C12 37 37 37 37 0 -0.352 0.000 0.000 7.000 0.000 C9 C10 #14 C11 #15 H14 37 37 37 5 0 179.416 0.001 0.000 7.000 0.000 C10 C9 #13 C8 #12 H11 37 37 37 5 0 -177.767 0.011 0.000 7.000 0.000 C10 C11 #15 C12 #16 H15 37 37 37 5 0 179.672 0.000 0.000 7.000 0.000 C11 C10 #14 C9 #13 H12 37 37 37 5 0 -178.988 0.002 0.000 7.000 0.000 C12 C7 #11 C8 #12 H11 37 37 37 5 0 176.899 0.020 0.000 7.000 0.000 C12 C11 #15 C10 #14 H13 37 37 37 5 0 -179.783 0.000 0.000 7.000 0.000 H1 N1 #4 C4 #8 H7 28 10 1 5 0 -159.817 0.051 -0.616 0.000 0.274 H2 C1 #5 C2 #6 H5 5 1 1 5 0 177.772 -0.001 0.284 -1.386 0.314 H2 C1 #5 C2 #6 H6 5 1 1 5 0 60.849 -0.846 0.284 -1.386 0.314 H3 C1 #5 C2 #6 H5 5 1 1 5 0 -60.104 -0.829 0.284 -1.386 0.314 H3 C1 #5 C2 #6 H6 5 1 1 5 0 -177.028 -0.002 0.284 -1.386 0.314 H4 C1 #5 C2 #6 H5 5 1 1 5 0 58.872 -0.800 0.284 -1.386 0.314 H4 C1 #5 C2 #6 H6 5 1 1 5 0 -58.051 -0.780 0.284 -1.386 0.314 H7 C4 #8 C5 #9 H8 5 1 1 5 0 -61.540 -0.861 0.284 -1.386 0.314 H7 C4 #8 C5 #9 H9 5 1 1 5 0 178.142 -0.001 0.284 -1.386 0.314 H7 C4 #8 C5 #9 H10 5 1 1 5 0 58.598 -0.793 0.284 -1.386 0.314 H11 C8 #12 C9 #13 H12 5 37 37 5 0 1.634 0.006 0.000 7.000 0.000 H12 C9 #13 C10 #14 H13 5 37 37 5 0 0.442 0.000 0.000 7.000 0.000 H13 C10 #14 C11 #15 H14 5 37 37 5 0 -0.015 0.000 0.000 7.000 0.000 H14 C11 #15 C12 #16 H15 5 37 37 5 0 -0.096 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.8399 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.307 27.139 62.097 -34.958 -2.615 0.783 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 S1 #1 4.488 -0.084 0.029 -0.113 15.475 4.040 0.113 O1 #3 S2 #2 4.357 -0.096 0.073 -0.169 16.321 4.258 0.098 N1 #4 S1 #1 3.057 2.639 4.552 -1.913 21.709 4.162 0.130 N1 #4 S2 #2 3.985 -0.062 0.364 -0.426 17.123 4.358 0.119 C1 #5 S2 #2 4.032 -0.074 0.327 -0.401 0.000 4.372 0.118 C1 #5 O1 #3 3.855 -0.064 0.046 -0.111 0.000 3.747 0.067 C1 #5 N1 #4 3.821 -0.069 0.095 -0.163 0.000 3.914 0.070 C2 #6 S2 #2 3.444 0.907 2.017 -1.110 -6.230 4.372 0.118 C2 #6 N1 #4 4.089 -0.065 0.040 -0.105 -13.473 3.914 0.070 C3 #7 O1 #3 3.524 -0.049 0.157 -0.206 -24.363 3.776 0.066 C3 #7 C1 #5 3.285 0.200 0.657 -0.457 0.000 3.961 0.068 C4 #8 O1 #3 2.818 0.998 1.840 -0.842 -17.873 3.747 0.067 C4 #8 C1 #5 4.126 -0.063 0.037 -0.100 0.000 3.938 0.068 C4 #8 C2 #6 4.023 -0.066 0.051 -0.118 5.078 3.938 0.068 C5 #9 S1 #1 3.479 0.348 1.193 -0.845 0.000 4.180 0.128 C5 #9 S2 #2 3.593 0.425 1.271 -0.846 0.000 4.372 0.118 C5 #9 O1 #3 4.170 -0.049 0.016 -0.066 0.000 3.747 0.067 C6 #10 S1 #1 3.916 -0.097 0.310 -0.407 -16.891 4.198 0.129 C6 #10 S2 #2 4.560 -0.113 0.073 -0.186 -14.884 4.387 0.120 C6 #10 C1 #5 3.666 -0.045 0.179 -0.225 0.000 3.961 0.068 C6 #10 C2 #6 4.419 -0.050 0.016 -0.066 9.294 3.961 0.068 C6 #10 C3 #7 3.315 0.186 0.634 -0.448 18.517 3.984 0.068 C6 #10 C5 #9 3.687 -0.049 0.167 -0.216 0.000 3.961 0.068 C7 #11 S1 #1 4.706 -0.105 0.040 -0.145 -2.233 4.286 0.134 C7 #11 C1 #5 4.082 -0.066 0.065 -0.131 0.000 4.075 0.067 C7 #11 C3 #7 4.557 -0.050 0.017 -0.066 2.858 4.095 0.067 C7 #11 C4 #8 3.815 -0.052 0.153 -0.205 2.006 4.075 0.067 C8 #12 S1 #1 4.545 -0.119 0.063 -0.182 4.022 4.286 0.134 C8 #12 O1 #3 3.594 -0.035 0.179 -0.213 5.844 3.916 0.061 C8 #12 N1 #4 2.928 1.690 2.804 -1.114 9.158 4.055 0.068 C8 #12 C1 #5 4.130 -0.066 0.056 -0.122 0.000 4.075 0.067 C8 #12 C4 #8 4.355 -0.058 0.028 -0.086 -4.083 4.075 0.067 C9 #13 N1 #4 4.305 -0.060 0.031 -0.092 8.350 4.055 0.068 C9 #13 C6 #10 3.808 -0.048 0.167 -0.215 -5.265 4.095 0.067 C10 #14 C6 #10 4.288 -0.062 0.037 -0.099 -6.243 4.095 0.067 C10 #14 C7 #11 2.800 3.896 5.728 -1.832 -1.130 4.193 0.068 C11 #15 O1 #3 4.198 -0.052 0.025 -0.077 6.684 3.916 0.061 C11 #15 C6 #10 3.771 -0.041 0.188 -0.229 -5.317 4.095 0.067 C11 #15 C8 #12 2.795 3.952 5.802 -1.850 1.969 4.193 0.068 C12 #16 O1 #3 2.817 1.585 2.608 -1.023 7.427 3.916 0.061 C12 #16 N1 #4 3.665 -0.022 0.240 -0.263 7.342 4.055 0.068 C12 #16 C9 #13 2.789 4.035 5.910 -1.875 1.974 4.193 0.068 H1 #17 S1 #1 2.982 -0.026 0.013 -0.039 -15.035 2.793 0.030 H1 #17 C3 #7 2.951 -0.004 0.131 -0.135 14.123 3.299 0.033 H1 #17 C5 #9 2.634 0.180 0.452 -0.272 0.000 3.276 0.033 H1 #17 C7 #11 2.602 0.375 0.731 -0.356 2.995 3.403 0.031 H1 #17 C8 #12 2.587 0.406 0.776 -0.370 -6.988 3.403 0.031 H2 #18 S1 #1 2.976 0.608 1.147 -0.538 0.000 3.929 0.044 H2 #18 N1 #4 3.566 -0.030 0.029 -0.059 0.000 3.563 0.030 H2 #18 C3 #7 3.700 -0.027 0.022 -0.049 0.000 3.633 0.027 H2 #18 C6 #10 3.347 -0.017 0.077 -0.094 0.000 3.633 0.027 H2 #18 C7 #11 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025 H2 #18 C8 #12 3.198 0.048 0.198 -0.149 0.000 3.793 0.025 H3 #19 S1 #1 3.043 0.444 0.910 -0.467 0.000 3.929 0.044 H3 #19 S2 #2 3.521 0.066 0.291 -0.224 0.000 4.159 0.038 H3 #19 O1 #3 2.967 -0.013 0.126 -0.139 0.000 3.280 0.036 H3 #19 N1 #4 3.390 -0.026 0.056 -0.082 0.000 3.563 0.030 H3 #19 C3 #7 2.913 0.157 0.387 -0.230 0.000 3.633 0.027 H3 #19 C4 #8 3.585 -0.028 0.029 -0.058 0.000 3.599 0.028 H3 #19 C6 #10 3.057 0.057 0.225 -0.169 0.000 3.633 0.027 H3 #19 C7 #11 3.741 -0.024 0.029 -0.054 0.000 3.793 0.025 H4 #20 S1 #1 3.744 -0.040 0.082 -0.122 0.000 3.929 0.044 H5 #21 S2 #2 3.025 0.870 1.467 -0.596 0.000 4.159 0.038 H5 #21 C3 #7 2.953 0.123 0.334 -0.211 0.000 3.633 0.027 H5 #21 H2 #18 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022 H5 #21 H3 #19 2.529 0.032 0.154 -0.123 0.000 2.970 0.022 H5 #21 H4 #20 2.489 0.049 0.185 -0.136 0.000 2.970 0.022 H6 #22 S2 #2 4.423 -0.034 0.017 -0.051 0.000 4.159 0.038 H6 #22 C3 #7 3.740 -0.026 0.019 -0.045 0.000 3.633 0.027 H6 #22 H2 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H6 #22 H3 #19 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #22 H4 #20 2.456 0.068 0.216 -0.148 0.000 2.970 0.022 H7 #23 S1 #1 3.729 -0.039 0.086 -0.125 0.000 3.929 0.044 H7 #23 S2 #2 2.844 1.716 2.598 -0.881 0.000 4.159 0.038 H7 #23 O1 #3 2.460 0.564 1.030 -0.466 0.000 3.280 0.036 H7 #23 C6 #10 2.588 0.801 1.292 -0.491 0.000 3.633 0.027 H7 #23 C7 #11 4.054 -0.021 0.010 -0.032 0.000 3.793 0.025 H8 #24 S1 #1 3.900 -0.044 0.049 -0.093 0.000 3.929 0.044 H8 #24 S2 #2 3.327 0.226 0.549 -0.323 0.000 4.159 0.038 H8 #24 N1 #4 3.405 -0.027 0.053 -0.080 0.000 3.563 0.030 H8 #24 C3 #7 2.760 0.360 0.685 -0.325 0.000 3.633 0.027 H8 #24 H7 #23 2.501 0.044 0.175 -0.132 0.000 2.970 0.022 H9 #25 S1 #1 3.172 0.225 0.582 -0.357 0.000 3.929 0.044 H9 #25 S2 #2 4.076 -0.038 0.049 -0.087 0.000 4.159 0.038 H9 #25 N1 #4 2.729 0.347 0.682 -0.334 0.000 3.563 0.030 H9 #25 C3 #7 2.811 0.277 0.567 -0.289 0.000 3.633 0.027 H9 #25 H1 #17 2.509 -0.005 0.080 -0.085 0.000 2.792 0.021 H9 #25 H7 #23 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #26 S2 #2 4.519 -0.031 0.013 -0.044 0.000 4.159 0.038 H10 #26 N1 #4 2.697 0.409 0.769 -0.361 0.000 3.563 0.030 H10 #26 C3 #7 3.483 -0.025 0.047 -0.072 0.000 3.633 0.027 H10 #26 C6 #10 3.788 -0.026 0.016 -0.042 0.000 3.633 0.027 H10 #26 H1 #17 2.868 -0.020 0.015 -0.035 0.000 2.792 0.021 H10 #26 H7 #23 2.472 0.058 0.201 -0.142 0.000 2.970 0.022 H11 #27 S1 #1 3.723 -0.039 0.088 -0.126 -4.897 3.929 0.044 H11 #27 N1 #4 2.696 0.412 0.774 -0.362 -13.244 3.563 0.030 H11 #27 C1 #5 3.787 -0.026 0.015 -0.040 0.000 3.599 0.028 H11 #27 C6 #10 2.792 0.306 0.608 -0.302 7.148 3.633 0.027 H11 #27 C10 #14 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H11 #27 C11 #15 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H11 #27 C12 #16 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H11 #27 H1 #17 2.094 0.329 0.601 -0.272 8.596 2.792 0.021 H11 #27 H2 #18 2.867 -0.021 0.034 -0.054 0.000 2.970 0.022 H12 #28 C7 #11 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H12 #28 C11 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H12 #28 C12 #16 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H12 #28 H11 #27 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H13 #29 C7 #11 3.887 -0.024 0.018 -0.042 1.091 3.793 0.025 H13 #29 C8 #12 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H13 #29 C12 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H13 #29 H12 #28 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H14 #30 C7 #11 3.410 -0.006 0.092 -0.098 0.931 3.793 0.025 H14 #30 C8 #12 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H14 #30 C9 #13 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H14 #30 H13 #29 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H15 #31 O1 #3 2.545 0.351 0.726 -0.375 -10.942 3.280 0.036 H15 #31 C6 #10 2.672 0.549 0.950 -0.401 7.464 3.633 0.027 H15 #31 C8 #12 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H15 #31 C9 #13 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H15 #31 C10 #14 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H15 #31 H14 #30 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-1--HYDROXYFORMAMIDINIUM HYDROGEN OXALATE (AT 105 DEG.K) N 981051407 New Structure Name/Conformational Index: CITSED10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N12 #1 NCN+ C32 #2 CNN+ N22 #3 NCN+ O52 #4 -O- H52 #5 HO H22 #6 HNN+ H32 #7 HC H112 #8 HNN+ H122 #9 HNN+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N12 #1 55 C32 #2 57 N22 #3 55 O52 #4 6 H52 #5 21 H22 #6 36 H32 #7 5 H112 #8 36 H122 #9 36 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N12 #1 0.500 C32 #2 0.000 N22 #3 0.500 O52 #4 0.000 H52 #5 0.000 H22 #6 0.000 H32 #7 0.000 H112 #8 0.000 H122 #9 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N12 #1 -0.754 C32 #2 0.559 N22 #3 -0.537 O52 #4 -0.167 H52 #5 0.400 H22 #6 0.450 H32 #7 0.150 H112 #8 0.450 H122 #9 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 28.49078 Bond Stretching 0.10807 Angle Bending 1.84504 Out-of-Plane Bending 0.00000 Stretch-Bend 0.12295 Bond Torsion Rotatable Bonds -1.18300 Ring Bonds 0.00000 Total Torsion -1.18300 Nonbonded vdW Repulsion 3.41599 vdW Attraction -2.07494 Net vdW 1.34105 Electrostatic 26.25668 RMS gradient = 3.59E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N12 #1 C32 #2 55 57 0 1.314 1.319 -0.005 0.011 7.227 N12 #1 H112 #8 55 36 0 1.014 1.014 0.000 0.000 6.744 N12 #1 H122 #9 55 36 0 1.014 1.014 0.000 0.000 6.744 C32 #2 N22 #3 57 55 0 1.319 1.319 0.000 0.000 7.227 C32 #2 H32 #7 57 5 0 1.083 1.076 0.007 0.018 5.633 N22 #3 O52 #4 55 6 0 1.391 1.381 0.010 0.033 4.772 N22 #3 H22 #6 55 36 0 1.019 1.014 0.005 0.014 6.744 O52 #4 H52 #5 6 21 0 0.979 0.972 0.007 0.031 7.794 TOTAL BOND STRAIN ENERGY = 0.1081 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C32 N12 #1 H112 57 55 36 0 119.514 119.499 0.015 0.000 0.663 C32 N12 #1 H122 57 55 36 0 121.881 119.499 2.382 0.081 0.663 H112 N12 #1 H122 36 55 36 0 118.605 117.729 0.876 0.006 0.355 N12 C32 #2 N22 55 57 55 0 124.617 126.476 -1.859 0.066 0.855 N12 C32 #2 H32 55 57 5 0 117.903 116.747 1.156 0.020 0.674 N22 C32 #2 H32 55 57 5 0 117.480 116.747 0.733 0.008 0.674 C32 N22 #3 O52 57 55 6 0 116.622 112.958 3.664 0.404 1.408 C32 N22 #3 H22 57 55 36 0 123.249 119.499 3.750 0.199 0.663 O52 N22 #3 H22 6 55 36 0 120.129 114.000 6.129 0.657 0.833 N22 O52 #4 H52 55 6 21 0 105.088 101.000 4.088 0.405 1.139 TOTAL ANGLE STRAIN ENERGY = 1.8450 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C32 N12 #1 H112 57 55 36 0 119.514 0.015 -0.005 0.000 0.080 H112 N12 #1 C32 36 55 57 0 119.514 0.015 0.000 0.000 0.093 C32 N12 #1 H122 57 55 36 0 121.881 2.382 -0.005 -0.002 0.080 H122 N12 #1 C32 36 55 57 0 121.881 2.382 0.000 0.000 0.093 H112 N12 #1 H122 36 55 36 0 118.605 0.876 0.000 0.000 0.106 H122 N12 #1 H112 36 55 36 0 118.605 0.876 0.000 0.000 0.106 N12 C32 #2 N22 55 57 55 0 124.617 -1.859 -0.005 0.003 0.125 N22 C32 #2 N12 55 57 55 0 124.617 -1.859 0.000 0.000 0.125 N12 C32 #2 H32 55 57 5 0 117.903 1.156 -0.005 -0.006 0.420 H32 C32 #2 N12 5 57 55 0 117.903 1.156 0.007 0.001 0.043 N22 C32 #2 H32 55 57 5 0 117.480 0.733 0.000 0.000 0.420 H32 C32 #2 N22 5 57 55 0 117.480 0.733 0.007 0.001 0.043 C32 N22 #3 O52 57 55 6 0 116.622 3.664 0.000 0.001 0.300 O52 N22 #3 C32 6 55 57 0 116.622 3.664 0.010 0.027 0.300 C32 N22 #3 H22 57 55 36 0 123.249 3.750 0.000 0.000 0.080 H22 N22 #3 C32 36 55 57 0 123.249 3.750 0.005 0.005 0.093 O52 N22 #3 H22 6 55 36 0 120.129 6.129 0.010 0.046 0.300 H22 N22 #3 O52 36 55 6 0 120.129 6.129 0.005 0.008 0.100 N22 O52 #4 H52 55 6 21 0 105.088 4.088 0.010 0.031 0.300 H52 O52 #4 N22 21 6 55 0 105.088 4.088 0.007 0.008 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1230 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C32 N12 H112 H122 #9 57 55 36 36 0.000 0.000 0.020 C32 N12 H122 H112 #8 57 55 36 36 0.000 0.000 0.020 H112 N12 H122 C32 #2 36 55 36 57 0.000 0.000 0.020 N12 C32 N22 H32 #7 55 57 55 5 0.000 0.000 0.038 N12 C32 H32 N22 #3 55 57 5 55 0.000 0.000 0.038 N22 C32 H32 N12 #1 55 57 5 55 0.000 0.000 0.038 C32 N22 O52 H22 #6 57 55 6 36 0.000 0.000 0.020 C32 N22 H22 O52 #4 57 55 36 6 0.000 0.000 0.020 O52 N22 H22 C32 #2 6 55 36 57 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N12 C32 #2 N22 #3 O52 55 57 55 6 0 0.005 0.000 0.000 10.000 0.000 N12 C32 #2 N22 #3 H22 55 57 55 36 0 180.000 0.000 0.273 8.025 0.692 C32 N22 #3 O52 #4 H52 57 55 6 21 0 -179.996 0.000 0.000 3.600 0.000 N22 C32 #2 N12 #1 H112 55 57 55 36 0 -0.002 0.965 0.273 8.025 0.692 N22 C32 #2 N12 #1 H122 55 57 55 36 0 -180.000 0.000 0.273 8.025 0.692 O52 N22 #3 C32 #2 H32 6 55 57 5 0 -179.995 0.000 0.000 10.000 0.000 H52 O52 #4 N22 #3 H22 21 6 55 36 0 0.009 0.000 0.000 3.600 0.000 H22 N22 #3 C32 #2 H32 36 55 57 5 0 0.000 -1.074 -0.268 8.077 -0.806 H32 C32 #2 N12 #1 H112 5 57 55 36 0 179.997 0.000 -0.268 8.077 -0.806 H32 C32 #2 N12 #1 H122 5 57 55 36 0 0.000 -1.074 -0.268 8.077 -0.806 TOTAL TORSION STRAIN ENERGY = -1.1830 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 26.415 1.341 3.416 -2.075 26.257 -1.183 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O52 #4 N12 #1 2.694 1.272 2.271 -0.999 11.434 3.621 0.074 H52 #5 C32 #2 3.086 -0.029 0.065 -0.094 17.753 3.252 0.033 H22 #6 N12 #1 3.261 -0.034 0.023 -0.057 -25.538 3.146 0.036 H22 #6 H52 #5 2.159 0.070 0.219 -0.150 20.298 2.614 0.022 H32 #7 O52 #4 3.290 -0.035 0.040 -0.076 -1.868 3.325 0.035 H32 #7 H22 #6 2.380 0.030 0.149 -0.119 6.917 2.792 0.021 H112 #8 N22 #3 2.572 0.144 0.411 -0.267 -22.974 3.146 0.036 H112 #8 O52 #4 2.369 -0.018 0.032 -0.049 -10.316 2.469 0.019 H122 #9 N22 #3 3.248 -0.035 0.024 -0.058 -18.264 3.146 0.036 H122 #9 H32 #7 2.359 0.039 0.166 -0.127 6.980 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,3,5-TRIS(OXIRAN-2-YLMETHYL)-1,3,5-TRIAZINE-2,4,6-TRIONE ( 981051407 New Structure Name/Conformational Index: CIVCEP02 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 13 PI PAIR ON SP2-N 18 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 4 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 OR N1 #3 NC=O C1 #4 CONN C2 #5 CR C3 #6 CR3R C4 #7 CR3R H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC N1A #13 NC=O C1B #14 CONN C1A #15 CONN C2A #16 CR O1B #17 O=CN N1B #18 NC=O O1A #19 O=CN C3A #20 CR3R H1A #21 HC H2A #22 HC C2B #23 CR O2A #24 OR C4A #25 CR3R H3A #26 HC C3B #27 CR3R H1B #28 HC H2B #29 HC H4A #30 HC H5A #31 HC O2B #32 OR C4B #33 CR3R H3B #34 HC H4B #35 HC H5B #36 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 N1 #3 10 C1 #4 3 C2 #5 1 C3 #6 22 C4 #7 22 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 N1A #13 10 C1B #14 3 C1A #15 3 C2A #16 1 O1B #17 7 N1B #18 10 O1A #19 7 C3A #20 22 H1A #21 5 H2A #22 5 C2B #23 1 O2A #24 6 C4A #25 22 H3A #26 5 C3B #27 22 H1B #28 5 H2B #29 5 H4A #30 5 H5A #31 5 O2B #32 6 C4B #33 22 H3B #34 5 H4B #35 5 H5B #36 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 N1A #13 0.000 C1B #14 0.000 C1A #15 0.000 C2A #16 0.000 O1B #17 0.000 N1B #18 0.000 O1A #19 0.000 C3A #20 0.000 H1A #21 0.000 H2A #22 0.000 C2B #23 0.000 O2A #24 0.000 C4A #25 0.000 H3A #26 0.000 C3B #27 0.000 H1B #28 0.000 H2B #29 0.000 H4A #30 0.000 H5A #31 0.000 O2B #32 0.000 C4B #33 0.000 H3B #34 0.000 H4B #35 0.000 H5B #36 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.296 N1 #3 -0.420 C1 #4 0.690 C2 #5 0.395 C3 #6 -0.047 C4 #7 -0.052 H1 #8 0.000 H2 #9 0.000 H3 #10 0.100 H4 #11 0.100 H5 #12 0.100 N1A #13 -0.420 C1B #14 0.690 C1A #15 0.690 C2A #16 0.395 O1B #17 -0.570 N1B #18 -0.420 O1A #19 -0.570 C3A #20 -0.047 H1A #21 0.000 H2A #22 0.000 C2B #23 0.395 O2A #24 -0.296 C4A #25 -0.052 H3A #26 0.100 C3B #27 -0.047 H1B #28 0.000 H2B #29 0.000 H4A #30 0.100 H5A #31 0.100 O2B #32 -0.296 C4B #33 -0.052 H3B #34 0.100 H4B #35 0.100 H5B #36 0.100 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -182.12142 Bond Stretching 1.60517 Angle Bending 9.84405 Out-of-Plane Bending 0.02661 Stretch-Bend -0.22722 Bond Torsion Rotatable Bonds -2.74334 Ring Bonds 4.78450 Total Torsion 2.04116 Nonbonded vdW Repulsion 77.18985 vdW Attraction -46.43400 Net vdW 30.75585 Electrostatic -226.16705 RMS gradient = 3.88E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #4 7 3 0 1.234 1.222 0.012 0.135 12.950 O2 #2 C3 #6 6 22 0 1.434 1.433 0.001 0.000 4.556 O2 #2 C4 #7 6 22 0 1.436 1.433 0.003 0.003 4.556 N1 #3 C1 #4 10 3 0 1.377 1.369 0.008 0.028 5.829 N1 #3 C2 #5 10 1 0 1.458 1.436 0.022 0.157 4.664 N1 #3 C1B #14 10 3 0 1.378 1.369 0.009 0.033 5.829 C1 #4 N1A #13 3 10 0 1.378 1.369 0.009 0.034 5.829 C2 #5 C3 #6 1 22 0 1.504 1.482 0.022 0.139 4.286 C2 #5 H1 #8 1 5 0 1.096 1.093 0.003 0.004 4.766 C2 #5 H2 #9 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #6 C4 #7 22 22 0 1.510 1.499 0.011 0.031 3.969 C3 #6 H3 #10 22 5 0 1.083 1.082 0.001 0.000 5.191 C4 #7 H4 #11 22 5 0 1.083 1.082 0.001 0.000 5.191 C4 #7 H5 #12 22 5 0 1.082 1.082 0.000 0.000 5.191 N1A #13 C1A #15 10 3 0 1.377 1.369 0.008 0.028 5.829 N1A #13 C2A #16 10 1 0 1.458 1.436 0.022 0.157 4.664 C1B #14 O1B #17 3 7 0 1.234 1.222 0.012 0.136 12.950 C1B #14 N1B #18 3 10 0 1.377 1.369 0.008 0.029 5.829 C1A #15 N1B #18 3 10 0 1.378 1.369 0.009 0.033 5.829 C1A #15 O1A #19 3 7 0 1.234 1.222 0.012 0.136 12.950 C2A #16 C3A #20 1 22 0 1.504 1.482 0.022 0.138 4.286 C2A #16 H1A #21 1 5 0 1.096 1.093 0.003 0.004 4.766 C2A #16 H2A #22 1 5 0 1.096 1.093 0.003 0.003 4.766 N1B #18 C2B #23 10 1 0 1.458 1.436 0.022 0.157 4.664 C3A #20 O2A #24 22 6 0 1.434 1.433 0.001 0.000 4.556 C3A #20 C4A #25 22 22 0 1.510 1.499 0.011 0.032 3.969 C3A #20 H3A #26 22 5 0 1.083 1.082 0.001 0.000 5.191 C2B #23 C3B #27 1 22 0 1.504 1.482 0.022 0.139 4.286 C2B #23 H1B #28 1 5 0 1.096 1.093 0.003 0.004 4.766 C2B #23 H2B #29 1 5 0 1.096 1.093 0.003 0.003 4.766 O2A #24 C4A #25 6 22 0 1.436 1.433 0.003 0.003 4.556 C4A #25 H4A #30 22 5 0 1.083 1.082 0.001 0.001 5.191 C4A #25 H5A #31 22 5 0 1.082 1.082 0.000 0.000 5.191 C3B #27 O2B #32 22 6 0 1.434 1.433 0.001 0.000 4.556 C3B #27 C4B #33 22 22 0 1.510 1.499 0.011 0.032 3.969 C3B #27 H3B #34 22 5 0 1.083 1.082 0.001 0.000 5.191 O2B #32 C4B #33 6 22 0 1.436 1.433 0.003 0.003 4.556 C4B #33 H4B #35 22 5 0 1.083 1.082 0.001 0.001 5.191 C4B #33 H5B #36 22 5 0 1.082 1.082 0.000 0.000 5.191 TOTAL BOND STRAIN ENERGY = 1.6052 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 O2 #2 C4 22 6 22 3 63.472 58.680 4.792 0.118 0.242 C1 N1 #3 C2 3 10 1 0 118.403 119.600 -1.197 0.026 0.821 C1 N1 #3 C1B 3 10 3 0 123.567 120.274 3.293 0.165 0.709 C2 N1 #3 C1B 1 10 3 0 118.026 119.600 -1.574 0.045 0.821 O1 C1 #4 N1 7 3 10 0 121.626 127.152 -5.526 0.631 0.907 O1 C1 #4 N1A 7 3 10 0 121.974 127.152 -5.178 0.552 0.907 N1 C1 #4 N1A 10 3 10 0 116.387 114.923 1.464 0.075 1.612 N1 C2 #5 C3 10 1 22 0 113.822 109.262 4.560 0.500 1.132 N1 C2 #5 H1 10 1 5 0 109.120 107.646 1.474 0.035 0.740 N1 C2 #5 H2 10 1 5 0 110.251 107.646 2.605 0.108 0.740 C3 C2 #5 H1 22 1 5 0 108.451 110.380 -1.929 0.051 0.618 C3 C2 #5 H2 22 1 5 0 108.646 110.380 -1.734 0.041 0.618 H1 C2 #5 H2 5 1 5 0 106.263 108.836 -2.573 0.076 0.516 O2 C3 #6 C2 6 22 1 0 116.797 113.545 3.252 0.267 1.179 O2 C3 #6 C4 6 22 22 3 58.335 60.711 -2.376 0.026 0.205 O2 C3 #6 H3 6 22 5 0 118.113 117.836 0.277 0.001 0.683 C2 C3 #6 C4 1 22 22 0 123.231 118.246 4.985 0.458 0.871 C2 C3 #6 H3 1 22 5 0 112.313 111.788 0.525 0.004 0.604 C4 C3 #6 H3 22 22 5 0 117.859 117.875 -0.016 0.000 0.583 O2 C4 #7 C3 6 22 22 3 58.192 60.711 -2.519 0.029 0.205 O2 C4 #7 H4 6 22 5 0 117.309 117.836 -0.527 0.004 0.683 O2 C4 #7 H5 6 22 5 0 117.785 117.836 -0.051 0.000 0.683 C3 C4 #7 H4 22 22 5 0 118.329 117.875 0.454 0.003 0.583 C3 C4 #7 H5 22 22 5 0 120.105 117.875 2.230 0.063 0.583 H4 C4 #7 H5 5 22 5 0 114.008 114.938 -0.930 0.005 0.242 C1 N1A #13 C1A 3 10 3 0 123.561 120.274 3.287 0.164 0.709 C1 N1A #13 C2A 3 10 1 0 118.022 119.600 -1.578 0.045 0.821 C1A N1A #13 C2A 3 10 1 0 118.414 119.600 -1.186 0.026 0.821 N1 C1B #14 O1B 10 3 7 0 121.979 127.152 -5.173 0.551 0.907 N1 C1B #14 N1B 10 3 10 0 116.387 114.923 1.464 0.075 1.612 O1B C1B #14 N1B 7 3 10 0 121.622 127.152 -5.530 0.632 0.907 N1A C1A #15 N1B 10 3 10 0 116.394 114.923 1.471 0.076 1.612 N1A C1A #15 O1A 10 3 7 0 121.618 127.152 -5.534 0.632 0.907 N1B C1A #15 O1A 10 3 7 0 121.976 127.152 -5.176 0.552 0.907 N1A C2A #16 C3A 10 1 22 0 113.825 109.262 4.563 0.500 1.132 N1A C2A #16 H1A 10 1 5 0 109.123 107.646 1.477 0.035 0.740 N1A C2A #16 H2A 10 1 5 0 110.241 107.646 2.595 0.107 0.740 C3A C2A #16 H1A 22 1 5 0 108.457 110.380 -1.923 0.051 0.618 C3A C2A #16 H2A 22 1 5 0 108.644 110.380 -1.736 0.041 0.618 H1A C2A #16 H2A 5 1 5 0 106.262 108.836 -2.574 0.076 0.516 C1B N1B #18 C1A 3 10 3 0 123.562 120.274 3.288 0.164 0.709 C1B N1B #18 C2B 3 10 1 0 118.407 119.600 -1.193 0.026 0.821 C1A N1B #18 C2B 3 10 1 0 118.028 119.600 -1.572 0.045 0.821 C2A C3A #20 O2A 1 22 6 0 116.799 113.545 3.254 0.267 1.179 C2A C3A #20 C4A 1 22 22 0 123.230 118.246 4.984 0.458 0.871 C2A C3A #20 H3A 1 22 5 0 112.309 111.788 0.521 0.004 0.604 O2A C3A #20 C4A 6 22 22 3 58.335 60.711 -2.376 0.026 0.205 O2A C3A #20 H3A 6 22 5 0 118.115 117.836 0.279 0.001 0.683 C4A C3A #20 H3A 22 22 5 0 117.864 117.875 -0.011 0.000 0.583 N1B C2B #23 C3B 10 1 22 0 113.821 109.262 4.559 0.499 1.132 N1B C2B #23 H1B 10 1 5 0 109.125 107.646 1.479 0.035 0.740 N1B C2B #23 H2B 10 1 5 0 110.245 107.646 2.599 0.108 0.740 C3B C2B #23 H1B 22 1 5 0 108.455 110.380 -1.925 0.051 0.618 C3B C2B #23 H2B 22 1 5 0 108.644 110.380 -1.736 0.041 0.618 H1B C2B #23 H2B 5 1 5 0 106.262 108.836 -2.574 0.076 0.516 C3A O2A #24 C4A 22 6 22 3 63.476 58.680 4.796 0.118 0.242 C3A C4A #25 O2A 22 22 6 3 58.190 60.711 -2.521 0.029 0.205 C3A C4A #25 H4A 22 22 5 0 118.322 117.875 0.447 0.003 0.583 C3A C4A #25 H5A 22 22 5 0 120.107 117.875 2.232 0.063 0.583 O2A C4A #25 H4A 6 22 5 0 117.299 117.836 -0.537 0.004 0.683 O2A C4A #25 H5A 6 22 5 0 117.789 117.836 -0.047 0.000 0.683 H4A C4A #25 H5A 5 22 5 0 114.016 114.938 -0.922 0.005 0.242 C2B C3B #27 O2B 1 22 6 0 116.799 113.545 3.254 0.267 1.179 C2B C3B #27 C4B 1 22 22 0 123.228 118.246 4.982 0.458 0.871 C2B C3B #27 H3B 1 22 5 0 112.308 111.788 0.520 0.004 0.604 O2B C3B #27 C4B 6 22 22 3 58.334 60.711 -2.377 0.026 0.205 O2B C3B #27 H3B 6 22 5 0 118.118 117.836 0.282 0.001 0.683 C4B C3B #27 H3B 22 22 5 0 117.866 117.875 -0.009 0.000 0.583 C3B O2B #32 C4B 22 6 22 3 63.478 58.680 4.798 0.118 0.242 C3B C4B #33 O2B 22 22 6 3 58.188 60.711 -2.523 0.029 0.205 C3B C4B #33 H4B 22 22 5 0 118.320 117.875 0.445 0.003 0.583 C3B C4B #33 H5B 22 22 5 0 120.106 117.875 2.231 0.063 0.583 O2B C4B #33 H4B 6 22 5 0 117.300 117.836 -0.536 0.004 0.683 O2B C4B #33 H5B 6 22 5 0 117.789 117.836 -0.047 0.000 0.683 H4B C4B #33 H5B 5 22 5 0 114.017 114.938 -0.921 0.005 0.242 TOTAL ANGLE STRAIN ENERGY = 9.8441 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 O2 #2 C4 22 6 22 5 63.472 4.792 0.001 0.003 0.300 C4 O2 #2 C3 22 6 22 5 63.472 4.792 0.003 0.011 0.300 C1 N1 #3 C2 3 10 1 0 118.403 -1.197 0.008 -0.008 0.340 C2 N1 #3 C1 1 10 3 0 118.403 -1.197 0.022 0.001 -0.021 C1 N1 #3 C1B 3 10 3 0 123.567 3.293 0.008 -0.015 -0.219 C1B N1 #3 C1 3 10 3 0 123.567 3.293 0.009 -0.016 -0.219 C2 N1 #3 C1B 1 10 3 0 118.026 -1.574 0.022 0.002 -0.021 C1B N1 #3 C2 3 10 1 0 118.026 -1.574 0.009 -0.012 0.340 O1 C1 #4 N1 7 3 10 0 121.626 -5.526 0.012 -0.130 0.771 N1 C1 #4 O1 10 3 7 0 121.626 -5.526 0.008 -0.040 0.353 O1 C1 #4 N1A 7 3 10 0 121.974 -5.178 0.012 -0.122 0.771 N1A C1 #4 O1 10 3 7 0 121.974 -5.178 0.009 -0.042 0.353 N1 C1 #4 N1A 10 3 10 0 116.387 1.464 0.008 0.032 1.050 N1A C1 #4 N1 10 3 10 0 116.387 1.464 0.009 0.035 1.050 N1 C2 #5 C3 10 1 22 0 113.822 4.560 0.022 0.076 0.300 C3 C2 #5 N1 22 1 10 0 113.822 4.560 0.022 0.075 0.300 N1 C2 #5 H1 10 1 5 0 109.120 1.474 0.022 0.021 0.261 H1 C2 #5 N1 5 1 10 0 109.120 1.474 0.003 0.001 0.043 N1 C2 #5 H2 10 1 5 0 110.251 2.605 0.022 0.038 0.261 H2 C2 #5 N1 5 1 10 0 110.251 2.605 0.003 0.001 0.043 C3 C2 #5 H1 22 1 5 0 108.451 -1.929 0.022 -0.028 0.267 H1 C2 #5 C3 5 1 22 0 108.451 -1.929 0.003 -0.001 0.055 C3 C2 #5 H2 22 1 5 0 108.646 -1.734 0.022 -0.025 0.267 H2 C2 #5 C3 5 1 22 0 108.646 -1.734 0.003 -0.001 0.055 H1 C2 #5 H2 5 1 5 0 106.263 -2.573 0.003 -0.003 0.115 H2 C2 #5 H1 5 1 5 0 106.263 -2.573 0.003 -0.002 0.115 O2 C3 #6 C2 6 22 1 0 116.797 3.252 0.001 0.002 0.300 C2 C3 #6 O2 1 22 6 0 116.797 3.252 0.022 0.053 0.300 O2 C3 #6 C4 6 22 22 5 58.335 -2.376 0.001 -0.001 0.300 C4 C3 #6 O2 22 22 6 5 58.335 -2.376 0.011 -0.019 0.300 O2 C3 #6 H3 6 22 5 0 118.113 0.277 0.001 0.000 0.300 H3 C3 #6 O2 5 22 6 0 118.113 0.277 0.001 0.000 0.100 C2 C3 #6 C4 1 22 22 0 123.231 4.985 0.022 0.054 0.199 C4 C3 #6 C2 22 22 1 0 123.231 4.985 0.011 0.005 0.039 C2 C3 #6 H3 1 22 5 0 112.313 0.525 0.022 0.002 0.067 H3 C3 #6 C2 5 22 1 0 112.313 0.525 0.001 0.000 0.174 C4 C3 #6 H3 22 22 5 0 117.859 -0.016 0.011 0.000 0.108 H3 C3 #6 C4 5 22 22 0 117.859 -0.016 0.001 0.000 0.181 O2 C4 #7 C3 6 22 22 5 58.192 -2.519 0.003 -0.006 0.300 C3 C4 #7 O2 22 22 6 5 58.192 -2.519 0.011 -0.020 0.300 O2 C4 #7 H4 6 22 5 0 117.309 -0.527 0.003 -0.001 0.300 H4 C4 #7 O2 5 22 6 0 117.309 -0.527 0.001 0.000 0.100 O2 C4 #7 H5 6 22 5 0 117.785 -0.051 0.003 0.000 0.300 H5 C4 #7 O2 5 22 6 0 117.785 -0.051 0.000 0.000 0.100 C3 C4 #7 H4 22 22 5 0 118.329 0.454 0.011 0.001 0.108 H4 C4 #7 C3 5 22 22 0 118.329 0.454 0.001 0.000 0.181 C3 C4 #7 H5 22 22 5 0 120.105 2.230 0.011 0.006 0.108 H5 C4 #7 C3 5 22 22 0 120.105 2.230 0.000 0.000 0.181 H4 C4 #7 H5 5 22 5 0 114.008 -0.930 0.001 -0.001 0.254 H5 C4 #7 H4 5 22 5 0 114.008 -0.930 0.000 0.000 0.254 C1 N1A #13 C1A 3 10 3 0 123.561 3.287 0.009 -0.016 -0.219 C1A N1A #13 C1 3 10 3 0 123.561 3.287 0.008 -0.015 -0.219 C1 N1A #13 C2A 3 10 1 0 118.022 -1.578 0.009 -0.012 0.340 C2A N1A #13 C1 1 10 3 0 118.022 -1.578 0.022 0.002 -0.021 C1A N1A #13 C2A 3 10 1 0 118.414 -1.186 0.008 -0.008 0.340 C2A N1A #13 C1A 1 10 3 0 118.414 -1.186 0.022 0.001 -0.021 N1 C1B #14 O1B 10 3 7 0 121.979 -5.173 0.009 -0.041 0.353 O1B C1B #14 N1 7 3 10 0 121.979 -5.173 0.012 -0.123 0.771 N1 C1B #14 N1B 10 3 10 0 116.387 1.464 0.009 0.035 1.050 N1B C1B #14 N1 10 3 10 0 116.387 1.464 0.008 0.032 1.050 O1B C1B #14 N1B 7 3 10 0 121.622 -5.530 0.012 -0.131 0.771 N1B C1B #14 O1B 10 3 7 0 121.622 -5.530 0.008 -0.041 0.353 N1A C1A #15 N1B 10 3 10 0 116.394 1.471 0.008 0.032 1.050 N1B C1A #15 N1A 10 3 10 0 116.394 1.471 0.009 0.035 1.050 N1A C1A #15 O1A 10 3 7 0 121.618 -5.534 0.008 -0.040 0.353 O1A C1A #15 N1A 7 3 10 0 121.618 -5.534 0.012 -0.131 0.771 N1B C1A #15 O1A 10 3 7 0 121.976 -5.176 0.009 -0.041 0.353 O1A C1A #15 N1B 7 3 10 0 121.976 -5.176 0.012 -0.123 0.771 N1A C2A #16 C3A 10 1 22 0 113.825 4.563 0.022 0.076 0.300 C3A C2A #16 N1A 22 1 10 0 113.825 4.563 0.022 0.074 0.300 N1A C2A #16 H1A 10 1 5 0 109.123 1.477 0.022 0.021 0.261 H1A C2A #16 N1A 5 1 10 0 109.123 1.477 0.003 0.001 0.043 N1A C2A #16 H2A 10 1 5 0 110.241 2.595 0.022 0.038 0.261 H2A C2A #16 N1A 5 1 10 0 110.241 2.595 0.003 0.001 0.043 C3A C2A #16 H1A 22 1 5 0 108.457 -1.923 0.022 -0.028 0.267 H1A C2A #16 C3A 5 1 22 0 108.457 -1.923 0.003 -0.001 0.055 C3A C2A #16 H2A 22 1 5 0 108.644 -1.736 0.022 -0.025 0.267 H2A C2A #16 C3A 5 1 22 0 108.644 -1.736 0.003 -0.001 0.055 H1A C2A #16 H2A 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115 H2A C2A #16 H1A 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115 C1B N1B #18 C1A 3 10 3 0 123.562 3.288 0.008 -0.015 -0.219 C1A N1B #18 C1B 3 10 3 0 123.562 3.288 0.009 -0.016 -0.219 C1B N1B #18 C2B 3 10 1 0 118.407 -1.193 0.008 -0.008 0.340 C2B N1B #18 C1B 1 10 3 0 118.407 -1.193 0.022 0.001 -0.021 C1A N1B #18 C2B 3 10 1 0 118.028 -1.572 0.009 -0.012 0.340 C2B N1B #18 C1A 1 10 3 0 118.028 -1.572 0.022 0.002 -0.021 C2A C3A #20 O2A 1 22 6 0 116.799 3.254 0.022 0.053 0.300 O2A C3A #20 C2A 6 22 1 0 116.799 3.254 0.001 0.002 0.300 C2A C3A #20 C4A 1 22 22 0 123.230 4.984 0.022 0.054 0.199 C4A C3A #20 C2A 22 22 1 0 123.230 4.984 0.011 0.005 0.039 C2A C3A #20 H3A 1 22 5 0 112.309 0.521 0.022 0.002 0.067 H3A C3A #20 C2A 5 22 1 0 112.309 0.521 0.001 0.000 0.174 O2A C3A #20 C4A 6 22 22 5 58.335 -2.376 0.001 -0.002 0.300 C4A C3A #20 O2A 22 22 6 5 58.335 -2.376 0.011 -0.019 0.300 O2A C3A #20 H3A 6 22 5 0 118.115 0.279 0.001 0.000 0.300 H3A C3A #20 O2A 5 22 6 0 118.115 0.279 0.001 0.000 0.100 C4A C3A #20 H3A 22 22 5 0 117.864 -0.011 0.011 0.000 0.108 H3A C3A #20 C4A 5 22 22 0 117.864 -0.011 0.001 0.000 0.181 N1B C2B #23 C3B 10 1 22 0 113.821 4.559 0.022 0.076 0.300 C3B C2B #23 N1B 22 1 10 0 113.821 4.559 0.022 0.075 0.300 N1B C2B #23 H1B 10 1 5 0 109.125 1.479 0.022 0.021 0.261 H1B C2B #23 N1B 5 1 10 0 109.125 1.479 0.003 0.001 0.043 N1B C2B #23 H2B 10 1 5 0 110.245 2.599 0.022 0.038 0.261 H2B C2B #23 N1B 5 1 10 0 110.245 2.599 0.003 0.001 0.043 C3B C2B #23 H1B 22 1 5 0 108.455 -1.925 0.022 -0.028 0.267 H1B C2B #23 C3B 5 1 22 0 108.455 -1.925 0.003 -0.001 0.055 C3B C2B #23 H2B 22 1 5 0 108.644 -1.736 0.022 -0.025 0.267 H2B C2B #23 C3B 5 1 22 0 108.644 -1.736 0.003 -0.001 0.055 H1B C2B #23 H2B 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115 H2B C2B #23 H1B 5 1 5 0 106.262 -2.574 0.003 -0.002 0.115 C3A O2A #24 C4A 22 6 22 5 63.476 4.796 0.001 0.003 0.300 C4A O2A #24 C3A 22 6 22 5 63.476 4.796 0.003 0.011 0.300 C3A C4A #25 O2A 22 22 6 5 58.190 -2.521 0.011 -0.020 0.300 O2A C4A #25 C3A 6 22 22 5 58.190 -2.521 0.003 -0.006 0.300 C3A C4A #25 H4A 22 22 5 0 118.322 0.447 0.011 0.001 0.108 H4A C4A #25 C3A 5 22 22 0 118.322 0.447 0.001 0.000 0.181 C3A C4A #25 H5A 22 22 5 0 120.107 2.232 0.011 0.006 0.108 H5A C4A #25 C3A 5 22 22 0 120.107 2.232 0.000 0.000 0.181 O2A C4A #25 H4A 6 22 5 0 117.299 -0.537 0.003 -0.001 0.300 H4A C4A #25 O2A 5 22 6 0 117.299 -0.537 0.001 0.000 0.100 O2A C4A #25 H5A 6 22 5 0 117.789 -0.047 0.003 0.000 0.300 H5A C4A #25 O2A 5 22 6 0 117.789 -0.047 0.000 0.000 0.100 H4A C4A #25 H5A 5 22 5 0 114.016 -0.922 0.001 -0.001 0.254 H5A C4A #25 H4A 5 22 5 0 114.016 -0.922 0.000 0.000 0.254 C2B C3B #27 O2B 1 22 6 0 116.799 3.254 0.022 0.053 0.300 O2B C3B #27 C2B 6 22 1 0 116.799 3.254 0.001 0.002 0.300 C2B C3B #27 C4B 1 22 22 0 123.228 4.982 0.022 0.054 0.199 C4B C3B #27 C2B 22 22 1 0 123.228 4.982 0.011 0.005 0.039 C2B C3B #27 H3B 1 22 5 0 112.308 0.520 0.022 0.002 0.067 H3B C3B #27 C2B 5 22 1 0 112.308 0.520 0.001 0.000 0.174 O2B C3B #27 C4B 6 22 22 5 58.334 -2.377 0.001 -0.001 0.300 C4B C3B #27 O2B 22 22 6 5 58.334 -2.377 0.011 -0.019 0.300 O2B C3B #27 H3B 6 22 5 0 118.118 0.282 0.001 0.000 0.300 H3B C3B #27 O2B 5 22 6 0 118.118 0.282 0.001 0.000 0.100 C4B C3B #27 H3B 22 22 5 0 117.866 -0.009 0.011 0.000 0.108 H3B C3B #27 C4B 5 22 22 0 117.866 -0.009 0.001 0.000 0.181 C3B O2B #32 C4B 22 6 22 5 63.478 4.798 0.001 0.003 0.300 C4B O2B #32 C3B 22 6 22 5 63.478 4.798 0.003 0.011 0.300 C3B C4B #33 O2B 22 22 6 5 58.188 -2.523 0.011 -0.020 0.300 O2B C4B #33 C3B 6 22 22 5 58.188 -2.523 0.003 -0.006 0.300 C3B C4B #33 H4B 22 22 5 0 118.320 0.445 0.011 0.001 0.108 H4B C4B #33 C3B 5 22 22 0 118.320 0.445 0.001 0.000 0.181 C3B C4B #33 H5B 22 22 5 0 120.106 2.231 0.011 0.006 0.108 H5B C4B #33 C3B 5 22 22 0 120.106 2.231 0.000 0.000 0.181 O2B C4B #33 H4B 6 22 5 0 117.300 -0.536 0.003 -0.001 0.300 H4B C4B #33 O2B 5 22 6 0 117.300 -0.536 0.001 0.000 0.100 O2B C4B #33 H5B 6 22 5 0 117.789 -0.047 0.003 0.000 0.300 H5B C4B #33 O2B 5 22 6 0 117.789 -0.047 0.000 0.000 0.100 H4B C4B #33 H5B 5 22 5 0 114.017 -0.921 0.001 -0.001 0.254 H5B C4B #33 H4B 5 22 5 0 114.017 -0.921 0.000 0.000 0.254 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2272 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C1B #14 3 10 1 3 -0.583 0.000 -0.020 C1 N1 C1B C2 #5 3 10 3 1 0.615 0.000 -0.020 C2 N1 C1B C1 #4 1 10 3 3 -0.581 0.000 -0.020 O1 C1 N1 N1A #13 7 3 10 10 1.138 0.003 0.113 O1 C1 N1A N1 #3 7 3 10 10 -1.143 0.003 0.113 N1 C1 N1A O1 #1 10 3 10 7 1.082 0.003 0.113 C1 N1A C1A C2A #16 3 10 3 1 -0.624 0.000 -0.020 C1 N1A C2A C1A #15 3 10 1 3 0.589 0.000 -0.020 C1A N1A C2A C1 #4 3 10 1 3 -0.591 0.000 -0.020 N1 C1B O1B N1B #18 10 3 7 10 1.142 0.003 0.113 N1 C1B N1B O1B #17 10 3 10 7 -1.081 0.003 0.113 O1B C1B N1B N1 #3 7 3 10 10 1.137 0.003 0.113 N1A C1A N1B O1A #19 10 3 10 7 1.082 0.003 0.113 N1A C1A O1A N1B #18 10 3 7 10 -1.138 0.003 0.113 N1B C1A O1A N1A #13 10 3 7 10 1.142 0.003 0.113 C1B N1B C1A C2B #23 3 10 3 1 0.613 0.000 -0.020 C1B N1B C2B C1A #15 3 10 1 3 -0.581 0.000 -0.020 C1A N1B C2B C1B #14 3 10 1 3 0.579 0.000 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0266 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #4 N1 #3 C2 7 3 10 1 0 5.051 -0.414 -0.319 6.294 -0.147 O1 C1 #4 N1 #3 C1B 7 3 10 3 0 -175.649 -0.004 0.776 -0.585 -0.145 O1 C1 #4 N1A #13 C1A 7 3 10 3 0 175.646 -0.004 0.776 -0.585 -0.145 O1 C1 #4 N1A #13 C2A 7 3 10 1 0 -5.061 -0.414 -0.319 6.294 -0.147 O2 C3 #6 C2 #5 N1 6 22 1 10 0 21.233 0.170 0.000 0.000 0.236 O2 C3 #6 C2 #5 H1 6 22 1 5 0 -100.419 0.179 0.000 0.000 0.236 O2 C3 #6 C2 #5 H2 6 22 1 5 0 144.484 0.152 0.000 0.000 0.236 O2 C3 #6 C4 #7 H4 6 22 22 5 0 106.199 0.207 0.000 0.000 0.236 O2 C3 #6 C4 #7 H5 6 22 22 5 0 -105.930 0.205 0.000 0.000 0.236 O2 C4 #7 C3 #6 C2 6 22 22 1 0 103.248 0.193 0.000 0.000 0.236 O2 C4 #7 C3 #6 H3 6 22 22 5 0 -107.470 0.212 0.000 0.000 0.236 N1 C1 #4 N1A #13 C1A 10 3 10 3 0 -3.078 0.017 0.000 6.000 0.000 N1 C1 #4 N1A #13 C2A 10 3 10 1 0 176.215 0.026 0.000 6.000 0.000 N1 C2 #5 C3 #6 C4 10 1 22 22 0 -46.917 0.027 0.000 0.000 0.236 N1 C2 #5 C3 #6 H3 10 1 22 5 0 162.303 0.047 0.000 0.000 0.236 N1 C1B #14 N1B #18 C1A 10 3 10 3 0 3.084 0.017 0.000 6.000 0.000 N1 C1B #14 N1B #18 C2B 10 3 10 1 0 -176.219 0.026 0.000 6.000 0.000 C1 N1 #3 C2 #5 C3 3 10 1 22 0 93.182 0.583 0.000 0.000 1.000 C1 N1 #3 C2 #5 H1 3 10 1 5 0 -145.537 0.265 -2.099 1.363 0.021 C1 N1 #3 C2 #5 H2 3 10 1 5 0 -29.189 -1.631 -2.099 1.363 0.021 C1 N1 #3 C1B #14 O1B 3 10 3 7 0 175.641 -0.004 0.776 -0.585 -0.145 C1 N1 #3 C1B #14 N1B 3 10 3 10 0 -3.084 0.017 0.000 6.000 0.000 C1 N1A #13 C1A #15 N1B 3 10 3 10 0 3.079 0.017 0.000 6.000 0.000 C1 N1A #13 C1A #15 O1A 3 10 3 7 0 -175.651 -0.004 0.776 -0.585 -0.145 C1 N1A #13 C2A #16 C3A 3 10 1 22 0 -86.159 0.400 0.000 0.000 1.000 C1 N1A #13 C2A #16 H1A 3 10 1 5 0 35.134 -1.449 -2.099 1.363 0.021 C1 N1A #13 C2A #16 H2A 3 10 1 5 0 151.477 0.193 -2.099 1.363 0.021 C2 N1 #3 C1 #4 N1A 1 10 3 10 0 -176.220 0.026 0.000 6.000 0.000 C2 N1 #3 C1B #14 O1B 1 10 3 7 0 -5.055 -0.414 -0.319 6.294 -0.147 C2 N1 #3 C1B #14 N1B 1 10 3 10 0 176.219 0.026 0.000 6.000 0.000 C2 C3 #6 O2 #2 C4 1 22 6 22 0 -114.194 0.212 0.000 0.000 0.217 C2 C3 #6 C4 #7 H4 1 22 22 5 0 -150.554 0.115 0.000 0.000 0.236 C2 C3 #6 C4 #7 H5 1 22 22 5 0 -2.682 0.235 0.000 0.000 0.236 C3 O2 #2 C4 #7 H4 22 6 22 5 0 -107.950 0.196 0.000 0.000 0.217 C3 O2 #2 C4 #7 H5 22 6 22 5 0 109.899 0.202 0.000 0.000 0.217 C3 C2 #5 N1 #3 C1B 22 1 10 3 0 -86.158 0.400 0.000 0.000 1.000 C4 O2 #2 C3 #6 H3 22 6 22 5 0 107.036 0.193 0.000 0.000 0.217 C4 C3 #6 C2 #5 H1 22 22 1 5 0 -168.569 0.021 0.000 0.000 0.236 C4 C3 #6 C2 #5 H2 22 22 1 5 0 76.334 0.041 0.000 0.000 0.236 H1 C2 #5 N1 #3 C1B 5 1 10 3 0 35.123 -1.449 -2.099 1.363 0.021 H1 C2 #5 C3 #6 H3 5 1 22 5 0 40.651 0.056 0.000 0.000 0.236 H2 C2 #5 N1 #3 C1B 5 1 10 3 0 151.471 0.193 -2.099 1.363 0.021 H2 C2 #5 C3 #6 H3 5 1 22 5 0 -74.447 0.032 0.000 0.000 0.236 H3 C3 #6 C4 #7 H4 5 22 22 5 0 -1.271 0.236 0.000 0.000 0.236 H3 C3 #6 C4 #7 H5 5 22 22 5 0 146.600 0.139 0.000 0.000 0.236 N1A C1 #4 N1 #3 C1B 10 3 10 3 0 3.081 0.017 0.000 6.000 0.000 N1A C1A #15 N1B #18 C1B 10 3 10 3 0 -3.082 0.017 0.000 6.000 0.000 N1A C1A #15 N1B #18 C2B 10 3 10 1 0 176.223 0.026 0.000 6.000 0.000 N1A C2A #16 C3A #20 O2A 10 1 22 6 0 21.240 0.170 0.000 0.000 0.236 N1A C2A #16 C3A #20 C4A 10 1 22 22 0 -46.910 0.027 0.000 0.000 0.236 N1A C2A #16 C3A #20 H3A 10 1 22 5 0 162.309 0.047 0.000 0.000 0.236 C1B N1B #18 C1A #15 O1A 3 10 3 7 0 175.642 -0.004 0.776 -0.585 -0.145 C1B N1B #18 C2B #23 C3B 3 10 1 22 0 93.180 0.583 0.000 0.000 1.000 C1B N1B #18 C2B #23 H1B 3 10 1 5 0 -145.531 0.265 -2.099 1.363 0.021 C1B N1B #18 C2B #23 H2B 3 10 1 5 0 -29.185 -1.631 -2.099 1.363 0.021 C1A N1A #13 C2A #16 C3A 3 10 1 22 0 93.172 0.583 0.000 0.000 1.000 C1A N1A #13 C2A #16 H1A 3 10 1 5 0 -145.535 0.265 -2.099 1.363 0.021 C1A N1A #13 C2A #16 H2A 3 10 1 5 0 -29.192 -1.631 -2.099 1.363 0.021 C1A N1B #18 C1B #14 O1B 3 10 3 7 0 -175.647 -0.004 0.776 -0.585 -0.145 C1A N1B #18 C2B #23 C3B 3 10 1 22 0 -86.162 0.400 0.000 0.000 1.000 C1A N1B #18 C2B #23 H1B 3 10 1 5 0 35.127 -1.449 -2.099 1.363 0.021 C1A N1B #18 C2B #23 H2B 3 10 1 5 0 151.473 0.193 -2.099 1.363 0.021 C2A N1A #13 C1A #15 N1B 1 10 3 10 0 -176.212 0.026 0.000 6.000 0.000 C2A N1A #13 C1A #15 O1A 1 10 3 7 0 5.058 -0.414 -0.319 6.294 -0.147 C2A C3A #20 O2A #24 C4A 1 22 6 22 0 -114.192 0.212 0.000 0.000 0.217 C2A C3A #20 C4A #25 O2A 1 22 22 6 0 103.250 0.193 0.000 0.000 0.236 C2A C3A #20 C4A #25 H4A 1 22 22 5 0 -150.561 0.115 0.000 0.000 0.236 C2A C3A #20 C4A #25 H5A 1 22 22 5 0 -2.683 0.235 0.000 0.000 0.236 O1B C1B #14 N1B #18 C2B 7 3 10 1 0 5.051 -0.414 -0.319 6.294 -0.147 N1B C2B #23 C3B #27 O2B 10 1 22 6 0 21.235 0.170 0.000 0.000 0.236 N1B C2B #23 C3B #27 C4B 10 1 22 22 0 -46.913 0.027 0.000 0.000 0.236 N1B C2B #23 C3B #27 H3B 10 1 22 5 0 162.307 0.047 0.000 0.000 0.236 O1A C1A #15 N1B #18 C2B 7 3 10 1 0 -5.052 -0.414 -0.319 6.294 -0.147 C3A O2A #24 C4A #25 H4A 22 6 22 5 0 -107.945 0.196 0.000 0.000 0.217 C3A O2A #24 C4A #25 H5A 22 6 22 5 0 109.898 0.202 0.000 0.000 0.217 H1A C2A #16 C3A #20 O2A 5 1 22 6 0 -100.423 0.179 0.000 0.000 0.236 H1A C2A #16 C3A #20 C4A 5 1 22 22 0 -168.572 0.021 0.000 0.000 0.236 H1A C2A #16 C3A #20 H3A 5 1 22 5 0 40.647 0.056 0.000 0.000 0.236 H2A C2A #16 C3A #20 O2A 5 1 22 6 0 144.478 0.152 0.000 0.000 0.236 H2A C2A #16 C3A #20 C4A 5 1 22 22 0 76.329 0.041 0.000 0.000 0.236 H2A C2A #16 C3A #20 H3A 5 1 22 5 0 -74.452 0.032 0.000 0.000 0.236 C2B C3B #27 O2B #32 C4B 1 22 6 22 0 -114.189 0.212 0.000 0.000 0.217 C2B C3B #27 C4B #33 O2B 1 22 22 6 0 103.250 0.193 0.000 0.000 0.236 C2B C3B #27 C4B #33 H4B 1 22 22 5 0 -150.559 0.115 0.000 0.000 0.236 C2B C3B #27 C4B #33 H5B 1 22 22 5 0 -2.682 0.235 0.000 0.000 0.236 O2A C3A #20 C4A #25 H4A 6 22 22 5 0 106.189 0.206 0.000 0.000 0.236 O2A C3A #20 C4A #25 H5A 6 22 22 5 0 -105.933 0.205 0.000 0.000 0.236 O2A C4A #25 C3A #20 H3A 6 22 22 5 0 -107.470 0.212 0.000 0.000 0.236 C4A O2A #24 C3A #20 H3A 22 6 22 5 0 107.041 0.193 0.000 0.000 0.217 H3A C3A #20 C4A #25 H4A 5 22 22 5 0 -1.281 0.236 0.000 0.000 0.236 H3A C3A #20 C4A #25 H5A 5 22 22 5 0 146.597 0.139 0.000 0.000 0.236 C3B O2B #32 C4B #33 H4B 22 6 22 5 0 -107.942 0.196 0.000 0.000 0.217 C3B O2B #32 C4B #33 H5B 22 6 22 5 0 109.897 0.202 0.000 0.000 0.217 H1B C2B #23 C3B #27 O2B 5 1 22 6 0 -100.426 0.179 0.000 0.000 0.236 H1B C2B #23 C3B #27 C4B 5 1 22 22 0 -168.574 0.020 0.000 0.000 0.236 H1B C2B #23 C3B #27 H3B 5 1 22 5 0 40.647 0.056 0.000 0.000 0.236 H2B C2B #23 C3B #27 O2B 5 1 22 6 0 144.476 0.152 0.000 0.000 0.236 H2B C2B #23 C3B #27 C4B 5 1 22 22 0 76.328 0.041 0.000 0.000 0.236 H2B C2B #23 C3B #27 H3B 5 1 22 5 0 -74.451 0.032 0.000 0.000 0.236 O2B C3B #27 C4B #33 H4B 6 22 22 5 0 106.191 0.206 0.000 0.000 0.236 O2B C3B #27 C4B #33 H5B 6 22 22 5 0 -105.932 0.205 0.000 0.000 0.236 O2B C4B #33 C3B #27 H3B 6 22 22 5 0 -107.472 0.212 0.000 0.000 0.236 C4B O2B #32 C3B #27 H3B 22 6 22 5 0 107.041 0.193 0.000 0.000 0.217 H3B C3B #27 C4B #33 H4B 5 22 22 5 0 -1.281 0.236 0.000 0.000 0.236 H3B C3B #27 C4B #33 H5B 5 22 22 5 0 146.596 0.139 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 2.0412 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -198.155 30.756 77.190 -46.434 -226.167 -2.743 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076 N1 #3 O2 #2 2.782 1.244 2.214 -0.971 10.937 3.742 0.071 C1 #4 O2 #2 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067 C2 #5 O1 #1 2.730 1.492 2.524 -1.032 -20.177 3.747 0.067 C3 #6 O1 #1 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066 C3 #6 C1 #4 3.309 0.194 0.647 -0.454 -2.405 3.984 0.068 C4 #7 O1 #1 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066 C4 #7 N1 #3 3.098 0.547 1.207 -0.661 1.728 3.938 0.070 C4 #7 C1 #4 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068 H1 #8 O2 #2 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035 H1 #8 C1 #4 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027 H1 #8 C4 #7 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027 H2 #9 O1 #1 2.368 0.904 1.498 -0.594 0.000 3.280 0.036 H2 #9 O2 #2 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035 H2 #9 C1 #4 2.562 0.897 1.421 -0.524 0.000 3.633 0.027 H2 #9 C4 #7 3.040 0.066 0.240 -0.175 0.000 3.633 0.027 H3 #10 N1 #3 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030 H3 #10 H1 #8 2.371 0.133 0.320 -0.186 0.000 2.970 0.022 H3 #10 H2 #9 2.580 0.015 0.123 -0.108 0.000 2.970 0.022 H4 #11 C2 #5 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028 H4 #11 H3 #10 2.530 0.032 0.154 -0.123 0.965 2.970 0.022 H5 #12 O1 #1 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036 H5 #12 N1 #3 2.950 0.091 0.293 -0.203 -4.650 3.563 0.030 H5 #12 C1 #4 2.828 0.254 0.532 -0.279 7.961 3.633 0.027 H5 #12 C2 #5 2.895 0.152 0.382 -0.231 3.341 3.599 0.028 H5 #12 H2 #9 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022 H5 #12 H3 #10 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022 N1A #13 C2 #5 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070 N1A #13 C3 #6 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070 N1A #13 C4 #7 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070 N1A #13 H5 #12 3.695 -0.028 0.019 -0.047 -3.725 3.563 0.030 C1B #14 O1 #1 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066 C1B #14 O2 #2 3.116 0.250 0.737 -0.486 -21.421 3.799 0.067 C1B #14 C3 #6 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068 C1B #14 C4 #7 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068 C1B #14 H1 #8 2.562 0.894 1.417 -0.523 0.000 3.633 0.027 C1B #14 H2 #9 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027 C1B #14 H5 #12 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027 C1B #14 N1A #13 2.754 2.494 3.898 -1.404 -25.749 3.938 0.070 C1A #15 O1 #1 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066 C1A #15 N1 #3 2.754 2.495 3.899 -1.404 -25.750 3.938 0.070 C1A #15 C2 #5 4.211 -0.060 0.031 -0.091 21.246 3.961 0.068 C2A #16 O1 #1 2.729 1.496 2.529 -1.033 -20.182 3.747 0.067 C2A #16 N1 #3 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070 C2A #16 C1B #14 4.211 -0.060 0.031 -0.091 21.245 3.961 0.068 O1B #17 O2 #2 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076 O1B #17 C1 #4 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066 O1B #17 C2 #5 2.729 1.495 2.528 -1.033 -20.181 3.747 0.067 O1B #17 C3 #6 3.370 -0.005 0.271 -0.276 2.601 3.776 0.066 O1B #17 C4 #7 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066 O1B #17 H1 #8 2.397 0.784 1.334 -0.551 0.000 3.280 0.036 O1B #17 N1A #13 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070 O1B #17 C1A #15 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066 N1B #18 O1 #1 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070 N1B #18 O2 #2 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071 N1B #18 C1 #4 2.754 2.494 3.898 -1.404 -25.749 3.938 0.070 N1B #18 C2 #5 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070 N1B #18 C3 #6 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070 N1B #18 C2A #16 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070 O1A #19 N1 #3 3.987 -0.060 0.028 -0.088 19.696 3.717 0.070 O1A #19 C1 #4 3.549 -0.053 0.144 -0.197 -27.220 3.776 0.066 O1A #19 C1B #14 3.551 -0.054 0.142 -0.196 -27.201 3.776 0.066 O1A #19 C2A #16 2.730 1.491 2.523 -1.032 -20.177 3.747 0.067 C3A #20 O1 #1 3.370 -0.005 0.271 -0.276 2.602 3.776 0.066 C3A #20 N1 #3 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070 C3A #20 C1 #4 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068 C3A #20 C1A #15 3.309 0.193 0.647 -0.453 -2.405 3.984 0.068 C3A #20 N1B #18 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070 C3A #20 O1A #19 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066 H1A #21 O1 #1 2.397 0.784 1.334 -0.551 0.000 3.280 0.036 H1A #21 C1 #4 2.563 0.894 1.417 -0.523 0.000 3.633 0.027 H1A #21 C1A #15 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027 H2A #22 C1 #4 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027 H2A #22 C1A #15 2.562 0.897 1.421 -0.524 0.000 3.633 0.027 H2A #22 O1A #19 2.368 0.904 1.498 -0.594 0.000 3.280 0.036 C2B #23 N1 #3 3.678 -0.057 0.153 -0.210 -11.088 3.914 0.070 C2B #23 C1 #4 4.211 -0.060 0.031 -0.091 21.245 3.961 0.068 C2B #23 N1A #13 3.675 -0.056 0.155 -0.211 -11.098 3.914 0.070 C2B #23 O1B #17 2.730 1.491 2.523 -1.032 -20.177 3.747 0.067 C2B #23 O1A #19 2.729 1.495 2.529 -1.033 -20.182 3.747 0.067 O2A #24 O1 #1 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076 O2A #24 N1 #3 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071 O2A #24 C1 #4 3.116 0.250 0.736 -0.486 -21.420 3.799 0.067 O2A #24 C4 #7 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067 O2A #24 H5 #12 2.953 0.001 0.154 -0.153 -3.274 3.325 0.035 O2A #24 N1A #13 2.782 1.243 2.213 -0.970 10.937 3.742 0.071 O2A #24 C1A #15 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067 O2A #24 O1A #19 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076 O2A #24 H1A #21 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035 O2A #24 H2A #22 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035 C4A #25 O1 #1 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066 C4A #25 C1 #4 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068 C4A #25 N1A #13 3.098 0.547 1.207 -0.661 1.728 3.938 0.070 C4A #25 C1A #15 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068 C4A #25 N1B #18 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070 C4A #25 O1A #19 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066 C4A #25 H1A #21 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027 C4A #25 H2A #22 3.040 0.066 0.241 -0.175 0.000 3.633 0.027 H3A #26 N1A #13 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030 H3A #26 H1A #21 2.370 0.133 0.320 -0.186 0.000 2.970 0.022 H3A #26 H2A #22 2.579 0.015 0.123 -0.108 0.000 2.970 0.022 C3B #27 N1 #3 4.470 -0.047 0.013 -0.061 1.451 3.938 0.070 C3B #27 N1A #13 4.422 -0.050 0.015 -0.065 1.466 3.938 0.070 C3B #27 C1B #14 3.309 0.193 0.647 -0.453 -2.405 3.984 0.068 C3B #27 C1A #15 3.242 0.296 0.814 -0.517 -2.454 3.984 0.068 C3B #27 O1B #17 3.484 -0.042 0.180 -0.222 2.517 3.776 0.066 C3B #27 O1A #19 3.370 -0.005 0.271 -0.276 2.601 3.776 0.066 H1B #28 C1B #14 3.275 -0.008 0.100 -0.108 0.000 3.633 0.027 H1B #28 C1A #15 2.563 0.894 1.417 -0.523 0.000 3.633 0.027 H1B #28 O1A #19 2.397 0.783 1.334 -0.551 0.000 3.280 0.036 H2B #29 C1B #14 2.562 0.897 1.421 -0.524 0.000 3.633 0.027 H2B #29 C1A #15 3.303 -0.012 0.090 -0.102 0.000 3.633 0.027 H2B #29 O1B #17 2.368 0.904 1.498 -0.594 0.000 3.280 0.036 H4A #30 C2A #16 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028 H4A #30 H3A #26 2.530 0.032 0.154 -0.123 0.965 2.970 0.022 H5A #31 C1 #4 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027 H5A #31 N1A #13 2.950 0.091 0.293 -0.203 -4.650 3.563 0.030 H5A #31 C1A #15 2.828 0.254 0.532 -0.279 7.961 3.633 0.027 H5A #31 C2A #16 2.895 0.152 0.382 -0.231 3.341 3.599 0.028 H5A #31 N1B #18 3.695 -0.028 0.019 -0.047 -3.726 3.563 0.030 H5A #31 O1A #19 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036 H5A #31 H2A #22 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022 H5A #31 H3A #26 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022 O2B #32 N1A #13 4.043 -0.060 0.026 -0.086 10.089 3.742 0.071 O2B #32 C1B #14 3.564 -0.053 0.150 -0.204 -18.766 3.799 0.067 O2B #32 C1A #15 3.116 0.250 0.736 -0.486 -21.420 3.799 0.067 O2B #32 O1B #17 4.027 -0.050 0.013 -0.064 13.741 3.526 0.076 O2B #32 N1B #18 2.782 1.244 2.214 -0.971 10.937 3.742 0.071 O2B #32 O1A #19 3.260 -0.050 0.204 -0.254 16.926 3.526 0.076 O2B #32 C4A #25 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067 O2B #32 H1B #28 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035 O2B #32 H2B #29 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035 O2B #32 H5A #31 2.953 0.001 0.154 -0.153 -3.273 3.325 0.035 C4B #33 O2 #2 3.943 -0.064 0.042 -0.105 1.280 3.799 0.067 C4B #33 N1 #3 4.403 -0.051 0.016 -0.067 1.629 3.938 0.070 C4B #33 C1B #14 3.422 0.075 0.440 -0.365 -3.432 3.984 0.068 C4B #33 C1A #15 3.926 -0.068 0.082 -0.149 -2.996 3.984 0.068 C4B #33 O1B #17 3.440 -0.030 0.210 -0.241 2.820 3.776 0.066 C4B #33 N1B #18 3.098 0.547 1.207 -0.661 1.728 3.938 0.070 C4B #33 O1A #19 4.341 -0.042 0.011 -0.053 2.242 3.776 0.066 C4B #33 H1B #28 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027 C4B #33 H2B #29 3.040 0.066 0.240 -0.175 0.000 3.633 0.027 H3B #34 N1B #18 3.405 -0.027 0.053 -0.080 -3.028 3.563 0.030 H3B #34 H1B #28 2.370 0.133 0.320 -0.186 0.000 2.970 0.022 H3B #34 H2B #29 2.579 0.015 0.123 -0.108 0.000 2.970 0.022 H4B #35 C2B #23 3.562 -0.028 0.032 -0.060 2.724 3.599 0.028 H4B #35 H3B #34 2.530 0.032 0.154 -0.123 0.965 2.970 0.022 H5B #36 O2 #2 2.953 0.001 0.154 -0.153 -3.274 3.325 0.035 H5B #36 N1 #3 3.695 -0.028 0.019 -0.047 -3.726 3.563 0.030 H5B #36 C1B #14 2.828 0.254 0.532 -0.279 7.961 3.633 0.027 H5B #36 C1A #15 3.917 -0.023 0.010 -0.034 5.776 3.633 0.027 H5B #36 O1B #17 2.730 0.098 0.337 -0.239 -6.809 3.280 0.036 H5B #36 N1B #18 2.950 0.091 0.294 -0.203 -4.650 3.563 0.030 H5B #36 C2B #23 2.895 0.152 0.382 -0.231 3.341 3.599 0.028 H5B #36 H2B #29 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022 H5B #36 H3B #34 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: EXO,EXO-4,5-DICARBOMETHOXYSPIRO(BICYCLO(1.1.1)PENTANE-2,2'- 981051407 New Structure Name/Conformational Index: CIVLAU02 RING 1 HAS 3 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON O OR S 6 PI PAIR ON O OR S 9 SUBRING 3 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR4R C2 #2 CR4R C3 #3 CR4R C4 #4 CR4R C5 #5 CR4R O1 #6 OR C6 #7 CR C7 #8 CR O2 #9 OR C8 #10 COO O3 #11 O=CO O4 #12 OC=O C9 #13 CR C10 #14 COO O5 #15 O=CO O6 #16 OC=O C11 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 20 C2 #2 20 C3 #3 20 C4 #4 20 C5 #5 20 O1 #6 6 C6 #7 1 C7 #8 1 O2 #9 6 C8 #10 3 O3 #11 7 O4 #12 6 C9 #13 1 C10 #14 3 O5 #15 7 O6 #16 6 C11 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 O1 #6 0.000 C6 #7 0.000 C7 #8 0.000 O2 #9 0.000 C8 #10 0.000 O3 #11 0.000 O4 #12 0.000 C9 #13 0.000 C10 #14 0.000 O5 #15 0.000 O6 #16 0.000 C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.000 C2 #2 0.053 C3 #3 0.000 C4 #4 0.053 C5 #5 0.516 O1 #6 -0.538 C6 #7 0.280 C7 #8 0.280 O2 #9 -0.538 C8 #10 0.667 O3 #11 -0.570 O4 #12 -0.430 C9 #13 0.280 C10 #14 0.667 O5 #15 -0.570 O6 #16 -0.430 C11 #17 0.280 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 16.12616 Bond Stretching 4.87520 Angle Bending 42.71854 Out-of-Plane Bending 0.05464 Stretch-Bend -4.32609 Bond Torsion Rotatable Bonds 0.12530 Ring Bonds 4.26526 Total Torsion 4.39056 Nonbonded vdW Repulsion 49.18475 vdW Attraction -29.17407 Net vdW 20.01068 Electrostatic -51.59736 RMS gradient = 2.59E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 20 20 0 1.583 1.526 0.057 0.773 3.663 C1 #1 C4 #4 20 20 0 1.583 1.526 0.057 0.760 3.663 C1 #1 C5 #5 20 20 0 1.571 1.526 0.045 0.489 3.663 C1 #1 H1 #18 20 5 0 1.079 1.093 -0.014 0.069 4.852 C2 #2 C3 #3 20 20 0 1.583 1.526 0.057 0.759 3.663 C2 #2 C8 #10 20 3 0 1.541 1.530 0.011 0.026 3.298 C2 #2 H2 #19 20 5 0 1.102 1.093 0.009 0.026 4.852 C3 #3 C4 #4 20 20 0 1.583 1.526 0.057 0.772 3.663 C3 #3 C5 #5 20 20 0 1.571 1.526 0.045 0.488 3.663 C3 #3 H3 #20 20 5 0 1.079 1.093 -0.014 0.069 4.852 C4 #4 C10 #14 20 3 0 1.540 1.530 0.010 0.025 3.298 C4 #4 H4 #21 20 5 0 1.102 1.093 0.009 0.026 4.852 C5 #5 O1 #6 20 6 0 1.445 1.433 0.012 0.060 5.623 C5 #5 O2 #9 20 6 0 1.445 1.433 0.012 0.060 5.623 O1 #6 C6 #7 6 1 0 1.432 1.418 0.014 0.068 5.047 C6 #7 C7 #8 1 1 0 1.516 1.508 0.008 0.021 4.258 C6 #7 H5 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #7 H6 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766 C7 #8 O2 #9 1 6 0 1.432 1.418 0.014 0.068 5.047 C7 #8 H7 #24 1 5 0 1.092 1.093 -0.001 0.000 4.766 C7 #8 H8 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #10 O3 #11 3 7 0 1.230 1.222 0.008 0.063 12.950 C8 #10 O4 #12 3 6 0 1.367 1.355 0.012 0.060 5.801 O4 #12 C9 #13 6 1 0 1.428 1.418 0.010 0.033 5.047 C9 #13 H9 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #13 H10 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #13 H11 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #14 O5 #15 3 7 0 1.230 1.222 0.008 0.062 12.950 C10 #14 O6 #16 3 6 0 1.367 1.355 0.012 0.060 5.801 O6 #16 C11 #17 6 1 0 1.428 1.418 0.010 0.032 5.047 C11 #17 H12 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #17 H13 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #17 H14 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 4.8752 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 20 20 20 4 84.130 90.294 -6.164 0.998 1.149 C2 C1 #1 C5 20 20 20 4 86.565 90.294 -3.729 0.359 1.149 C2 C1 #1 H1 20 20 5 0 127.638 113.940 13.698 2.098 0.564 C4 C1 #1 C5 20 20 20 4 86.580 90.294 -3.714 0.356 1.149 C4 C1 #1 H1 20 20 5 0 127.543 113.940 13.603 2.071 0.564 C5 C1 #1 H1 20 20 5 0 129.365 113.940 15.425 2.625 0.564 C1 C2 #2 C3 20 20 20 4 76.169 90.294 -14.125 5.521 1.149 C1 C2 #2 C8 20 20 3 0 121.796 118.273 3.523 0.225 0.849 C1 C2 #2 H2 20 20 5 0 114.340 113.940 0.400 0.002 0.564 C3 C2 #2 C8 20 20 3 0 120.536 118.273 2.263 0.094 0.849 C3 C2 #2 H2 20 20 5 0 114.184 113.940 0.244 0.001 0.564 C8 C2 #2 H2 3 20 5 0 107.413 112.989 -5.576 0.442 0.624 C2 C3 #3 C4 20 20 20 4 84.132 90.294 -6.162 0.998 1.149 C2 C3 #3 C5 20 20 20 4 86.585 90.294 -3.709 0.355 1.149 C2 C3 #3 H3 20 20 5 0 127.539 113.940 13.599 2.070 0.564 C4 C3 #3 C5 20 20 20 4 86.566 90.294 -3.728 0.359 1.149 C4 C3 #3 H3 20 20 5 0 127.635 113.940 13.695 2.097 0.564 C5 C3 #3 H3 20 20 5 0 129.365 113.940 15.425 2.625 0.564 C1 C4 #4 C3 20 20 20 4 76.169 90.294 -14.125 5.521 1.149 C1 C4 #4 C10 20 20 3 0 120.538 118.273 2.265 0.094 0.849 C1 C4 #4 H4 20 20 5 0 114.179 113.940 0.239 0.001 0.564 C3 C4 #4 C10 20 20 3 0 121.800 118.273 3.527 0.226 0.849 C3 C4 #4 H4 20 20 5 0 114.342 113.940 0.402 0.002 0.564 C10 C4 #4 H4 3 20 5 0 107.411 112.989 -5.578 0.442 0.624 C1 C5 #5 C3 20 20 20 4 76.857 90.294 -13.437 4.975 1.149 C1 C5 #5 O1 20 20 6 0 117.593 116.117 1.476 0.052 1.109 C1 C5 #5 O2 20 20 6 0 118.024 116.117 1.907 0.087 1.109 C3 C5 #5 O1 20 20 6 0 118.025 116.117 1.908 0.087 1.109 C3 C5 #5 O2 20 20 6 0 117.596 116.117 1.479 0.053 1.109 O1 C5 #5 O2 6 20 6 0 106.898 114.408 -7.510 1.878 1.443 C5 O1 #6 C6 20 6 1 0 107.432 112.833 -5.401 0.873 1.316 O1 C6 #7 C7 6 1 1 0 103.182 108.133 -4.951 0.552 0.992 O1 C6 #7 H5 6 1 5 0 107.950 108.577 -0.627 0.007 0.781 O1 C6 #7 H6 6 1 5 0 110.900 108.577 2.323 0.091 0.781 C7 C6 #7 H5 1 1 5 0 111.604 110.549 1.055 0.015 0.636 C7 C6 #7 H6 1 1 5 0 113.012 110.549 2.463 0.083 0.636 H5 C6 #7 H6 5 1 5 0 109.920 108.836 1.084 0.013 0.516 C6 C7 #8 O2 1 1 6 0 103.181 108.133 -4.952 0.552 0.992 C6 C7 #8 H7 1 1 5 0 113.012 110.549 2.463 0.083 0.636 C6 C7 #8 H8 1 1 5 0 111.605 110.549 1.056 0.015 0.636 O2 C7 #8 H7 6 1 5 0 110.897 108.577 2.320 0.091 0.781 O2 C7 #8 H8 6 1 5 0 107.953 108.577 -0.624 0.007 0.781 H7 C7 #8 H8 5 1 5 0 109.918 108.836 1.082 0.013 0.516 C5 O2 #9 C7 20 6 1 0 107.433 112.833 -5.400 0.873 1.316 C2 C8 #10 O3 20 3 7 0 124.797 129.492 -4.695 0.356 0.713 C2 C8 #10 O4 20 3 6 0 111.549 113.581 -2.032 0.108 1.182 O3 C8 #10 O4 7 3 6 0 123.624 124.425 -0.801 0.016 1.155 C8 O4 #12 C9 3 6 1 0 114.084 108.055 6.029 0.705 0.923 O4 C9 #13 H9 6 1 5 0 110.593 108.577 2.016 0.069 0.781 O4 C9 #13 H10 6 1 5 0 108.026 108.577 -0.551 0.005 0.781 O4 C9 #13 H11 6 1 5 0 110.454 108.577 1.877 0.060 0.781 H9 C9 #13 H10 5 1 5 0 108.388 108.836 -0.448 0.002 0.516 H9 C9 #13 H11 5 1 5 0 110.853 108.836 2.017 0.045 0.516 H10 C9 #13 H11 5 1 5 0 108.433 108.836 -0.403 0.002 0.516 C4 C10 #14 O5 20 3 7 0 124.799 129.492 -4.693 0.356 0.713 C4 C10 #14 O6 20 3 6 0 111.554 113.581 -2.027 0.108 1.182 O5 C10 #14 O6 7 3 6 0 123.618 124.425 -0.807 0.017 1.155 C10 O6 #16 C11 3 6 1 0 114.087 108.055 6.032 0.705 0.923 O6 C11 #17 H12 6 1 5 0 108.024 108.577 -0.553 0.005 0.781 O6 C11 #17 H13 6 1 5 0 110.460 108.577 1.883 0.060 0.781 O6 C11 #17 H14 6 1 5 0 110.600 108.577 2.023 0.069 0.781 H12 C11 #17 H13 5 1 5 0 108.434 108.836 -0.402 0.002 0.516 H12 C11 #17 H14 5 1 5 0 108.383 108.836 -0.453 0.002 0.516 H13 C11 #17 H14 5 1 5 0 110.845 108.836 2.009 0.045 0.516 TOTAL ANGLE STRAIN ENERGY = 42.7185 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 20 20 20 4 84.130 -6.164 0.057 -0.251 0.283 C4 C1 #1 C2 20 20 20 4 84.130 -6.164 0.057 -0.249 0.283 C2 C1 #1 C5 20 20 20 4 86.565 -3.729 0.057 -0.152 0.283 C5 C1 #1 C2 20 20 20 4 86.565 -3.729 0.045 -0.119 0.283 C2 C1 #1 H1 20 20 5 0 127.638 13.698 0.057 0.156 0.079 H1 C1 #1 C2 5 20 20 0 127.638 13.698 -0.014 -0.048 0.101 C4 C1 #1 C5 20 20 20 4 86.580 -3.714 0.057 -0.150 0.283 C5 C1 #1 C4 20 20 20 4 86.580 -3.714 0.045 -0.119 0.283 C4 C1 #1 H1 20 20 5 0 127.543 13.603 0.057 0.153 0.079 H1 C1 #1 C4 5 20 20 0 127.543 13.603 -0.014 -0.048 0.101 C5 C1 #1 H1 20 20 5 0 129.365 15.425 0.045 0.138 0.079 H1 C1 #1 C5 5 20 20 0 129.365 15.425 -0.014 -0.054 0.101 C1 C2 #2 C3 20 20 20 4 76.169 -14.125 0.057 -0.575 0.283 C3 C2 #2 C1 20 20 20 4 76.169 -14.125 0.057 -0.570 0.283 C1 C2 #2 C8 20 20 3 0 121.796 3.523 0.057 0.152 0.300 C8 C2 #2 C1 3 20 20 0 121.796 3.523 0.011 0.028 0.300 C1 C2 #2 H2 20 20 5 0 114.340 0.400 0.057 0.005 0.079 H2 C2 #2 C1 5 20 20 0 114.340 0.400 0.009 0.001 0.101 C3 C2 #2 C8 20 20 3 0 120.536 2.263 0.057 0.097 0.300 C8 C2 #2 C3 3 20 20 0 120.536 2.263 0.011 0.018 0.300 C3 C2 #2 H2 20 20 5 0 114.184 0.244 0.057 0.003 0.079 H2 C2 #2 C3 5 20 20 0 114.184 0.244 0.009 0.001 0.101 C8 C2 #2 H2 3 20 5 0 107.413 -5.576 0.011 0.007 -0.049 H2 C2 #2 C8 5 20 3 0 107.413 -5.576 0.009 -0.021 0.171 C2 C3 #3 C4 20 20 20 4 84.132 -6.162 0.057 -0.249 0.283 C4 C3 #3 C2 20 20 20 4 84.132 -6.162 0.057 -0.251 0.283 C2 C3 #3 C5 20 20 20 4 86.585 -3.709 0.057 -0.150 0.283 C5 C3 #3 C2 20 20 20 4 86.585 -3.709 0.045 -0.119 0.283 C2 C3 #3 H3 20 20 5 0 127.539 13.599 0.057 0.153 0.079 H3 C3 #3 C2 5 20 20 0 127.539 13.599 -0.014 -0.048 0.101 C4 C3 #3 C5 20 20 20 4 86.566 -3.728 0.057 -0.152 0.283 C5 C3 #3 C4 20 20 20 4 86.566 -3.728 0.045 -0.119 0.283 C4 C3 #3 H3 20 20 5 0 127.635 13.695 0.057 0.156 0.079 H3 C3 #3 C4 5 20 20 0 127.635 13.695 -0.014 -0.048 0.101 C5 C3 #3 H3 20 20 5 0 129.365 15.425 0.045 0.138 0.079 H3 C3 #3 C5 5 20 20 0 129.365 15.425 -0.014 -0.054 0.101 C1 C4 #4 C3 20 20 20 4 76.169 -14.125 0.057 -0.570 0.283 C3 C4 #4 C1 20 20 20 4 76.169 -14.125 0.057 -0.575 0.283 C1 C4 #4 C10 20 20 3 0 120.538 2.265 0.057 0.097 0.300 C10 C4 #4 C1 3 20 20 0 120.538 2.265 0.010 0.018 0.300 C1 C4 #4 H4 20 20 5 0 114.179 0.239 0.057 0.003 0.079 H4 C4 #4 C1 5 20 20 0 114.179 0.239 0.009 0.001 0.101 C3 C4 #4 C10 20 20 3 0 121.800 3.527 0.057 0.152 0.300 C10 C4 #4 C3 3 20 20 0 121.800 3.527 0.010 0.028 0.300 C3 C4 #4 H4 20 20 5 0 114.342 0.402 0.057 0.005 0.079 H4 C4 #4 C3 5 20 20 0 114.342 0.402 0.009 0.001 0.101 C10 C4 #4 H4 3 20 5 0 107.411 -5.578 0.010 0.007 -0.049 H4 C4 #4 C10 5 20 3 0 107.411 -5.578 0.009 -0.021 0.171 C1 C5 #5 C3 20 20 20 4 76.857 -13.437 0.045 -0.430 0.283 C3 C5 #5 C1 20 20 20 4 76.857 -13.437 0.045 -0.430 0.283 C1 C5 #5 O1 20 20 6 0 117.593 1.476 0.045 0.050 0.300 O1 C5 #5 C1 6 20 20 0 117.593 1.476 0.012 0.014 0.300 C1 C5 #5 O2 20 20 6 0 118.024 1.907 0.045 0.065 0.300 O2 C5 #5 C1 6 20 20 0 118.024 1.907 0.012 0.018 0.300 C3 C5 #5 O1 20 20 6 0 118.025 1.908 0.045 0.065 0.300 O1 C5 #5 C3 6 20 20 0 118.025 1.908 0.012 0.018 0.300 C3 C5 #5 O2 20 20 6 0 117.596 1.479 0.045 0.050 0.300 O2 C5 #5 C3 6 20 20 0 117.596 1.479 0.012 0.014 0.300 O1 C5 #5 O2 6 20 6 0 106.898 -7.510 0.012 -0.070 0.300 O2 C5 #5 O1 6 20 6 0 106.898 -7.510 0.012 -0.070 0.300 C5 O1 #6 C6 20 6 1 0 107.432 -5.401 0.012 -0.050 0.300 C6 O1 #6 C5 1 6 20 0 107.432 -5.401 0.014 -0.056 0.300 O1 C6 #7 C7 6 1 1 0 103.182 -4.951 0.014 -0.072 0.417 C7 C6 #7 O1 1 1 6 0 103.182 -4.951 0.008 -0.018 0.173 O1 C6 #7 H5 6 1 5 0 107.950 -0.627 0.014 -0.010 0.436 H5 C6 #7 O1 5 1 6 0 107.950 -0.627 0.002 0.000 0.013 O1 C6 #7 H6 6 1 5 0 110.900 2.323 0.014 0.035 0.436 H6 C6 #7 O1 5 1 6 0 110.900 2.323 -0.001 0.000 0.013 C7 C6 #7 H5 1 1 5 0 111.604 1.055 0.008 0.005 0.227 H5 C6 #7 C7 5 1 1 0 111.604 1.055 0.002 0.000 0.070 C7 C6 #7 H6 1 1 5 0 113.012 2.463 0.008 0.012 0.227 H6 C6 #7 C7 5 1 1 0 113.012 2.463 -0.001 0.000 0.070 H5 C6 #7 H6 5 1 5 0 109.920 1.084 0.002 0.001 0.115 H6 C6 #7 H5 5 1 5 0 109.920 1.084 -0.001 0.000 0.115 C6 C7 #8 O2 1 1 6 0 103.181 -4.952 0.008 -0.018 0.173 O2 C7 #8 C6 6 1 1 0 103.181 -4.952 0.014 -0.072 0.417 C6 C7 #8 H7 1 1 5 0 113.012 2.463 0.008 0.012 0.227 H7 C7 #8 C6 5 1 1 0 113.012 2.463 -0.001 0.000 0.070 C6 C7 #8 H8 1 1 5 0 111.605 1.056 0.008 0.005 0.227 H8 C7 #8 C6 5 1 1 0 111.605 1.056 0.002 0.000 0.070 O2 C7 #8 H7 6 1 5 0 110.897 2.320 0.014 0.035 0.436 H7 C7 #8 O2 5 1 6 0 110.897 2.320 -0.001 0.000 0.013 O2 C7 #8 H8 6 1 5 0 107.953 -0.624 0.014 -0.009 0.436 H8 C7 #8 O2 5 1 6 0 107.953 -0.624 0.002 0.000 0.013 H7 C7 #8 H8 5 1 5 0 109.918 1.082 -0.001 0.000 0.115 H8 C7 #8 H7 5 1 5 0 109.918 1.082 0.002 0.000 0.115 C5 O2 #9 C7 20 6 1 0 107.433 -5.400 0.012 -0.050 0.300 C7 O2 #9 C5 1 6 20 0 107.433 -5.400 0.014 -0.056 0.300 C2 C8 #10 O3 20 3 7 0 124.797 -4.695 0.011 0.022 -0.181 O3 C8 #10 C2 7 3 20 0 124.797 -4.695 0.008 -0.084 0.865 C2 C8 #10 O4 20 3 6 0 111.549 -2.032 0.011 -0.016 0.300 O4 C8 #10 C2 6 3 20 0 111.549 -2.032 0.012 -0.019 0.300 O3 C8 #10 O4 7 3 6 0 123.624 -0.801 0.008 -0.010 0.578 O4 C8 #10 O3 6 3 7 0 123.624 -0.801 0.012 -0.012 0.494 C8 O4 #12 C9 3 6 1 0 114.084 6.029 0.012 0.046 0.252 C9 O4 #12 C8 1 6 3 0 114.084 6.029 0.010 -0.022 -0.153 O4 C9 #13 H9 6 1 5 0 110.593 2.016 0.010 0.021 0.436 H9 C9 #13 O4 5 1 6 0 110.593 2.016 0.002 0.000 0.013 O4 C9 #13 H10 6 1 5 0 108.026 -0.551 0.010 -0.006 0.436 H10 C9 #13 O4 5 1 6 0 108.026 -0.551 0.001 0.000 0.013 O4 C9 #13 H11 6 1 5 0 110.454 1.877 0.010 0.020 0.436 H11 C9 #13 O4 5 1 6 0 110.454 1.877 0.001 0.000 0.013 H9 C9 #13 H10 5 1 5 0 108.388 -0.448 0.002 0.000 0.115 H10 C9 #13 H9 5 1 5 0 108.388 -0.448 0.001 0.000 0.115 H9 C9 #13 H11 5 1 5 0 110.853 2.017 0.002 0.001 0.115 H11 C9 #13 H9 5 1 5 0 110.853 2.017 0.001 0.001 0.115 H10 C9 #13 H11 5 1 5 0 108.433 -0.403 0.001 0.000 0.115 H11 C9 #13 H10 5 1 5 0 108.433 -0.403 0.001 0.000 0.115 C4 C10 #14 O5 20 3 7 0 124.799 -4.693 0.010 0.022 -0.181 O5 C10 #14 C4 7 3 20 0 124.799 -4.693 0.008 -0.084 0.865 C4 C10 #14 O6 20 3 6 0 111.554 -2.027 0.010 -0.016 0.300 O6 C10 #14 C4 6 3 20 0 111.554 -2.027 0.012 -0.019 0.300 O5 C10 #14 O6 7 3 6 0 123.618 -0.807 0.008 -0.010 0.578 O6 C10 #14 O5 6 3 7 0 123.618 -0.807 0.012 -0.012 0.494 C10 O6 #16 C11 3 6 1 0 114.087 6.032 0.012 0.047 0.252 C11 O6 #16 C10 1 6 3 0 114.087 6.032 0.010 -0.022 -0.153 O6 C11 #17 H12 6 1 5 0 108.024 -0.553 0.010 -0.006 0.436 H12 C11 #17 O6 5 1 6 0 108.024 -0.553 0.001 0.000 0.013 O6 C11 #17 H13 6 1 5 0 110.460 1.883 0.010 0.020 0.436 H13 C11 #17 O6 5 1 6 0 110.460 1.883 0.001 0.000 0.013 O6 C11 #17 H14 6 1 5 0 110.600 2.023 0.010 0.021 0.436 H14 C11 #17 O6 5 1 6 0 110.600 2.023 0.002 0.000 0.013 H12 C11 #17 H13 5 1 5 0 108.434 -0.402 0.001 0.000 0.115 H13 C11 #17 H12 5 1 5 0 108.434 -0.402 0.001 0.000 0.115 H12 C11 #17 H14 5 1 5 0 108.383 -0.453 0.001 0.000 0.115 H14 C11 #17 H12 5 1 5 0 108.383 -0.453 0.002 0.000 0.115 H13 C11 #17 H14 5 1 5 0 110.845 2.009 0.001 0.001 0.115 H14 C11 #17 H13 5 1 5 0 110.845 2.009 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -4.3261 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C8 O3 O4 #12 20 3 7 6 1.792 0.010 0.141 C2 C8 O4 O3 #11 20 3 6 7 -1.582 0.008 0.141 O3 C8 O4 C2 #2 7 3 6 20 1.767 0.010 0.141 C4 C10 O5 O6 #16 20 3 7 6 1.793 0.010 0.141 C4 C10 O6 O5 #15 20 3 6 7 -1.583 0.008 0.141 O5 C10 O6 C4 #4 7 3 6 20 1.768 0.010 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0546 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 20 20 20 20 4 -44.981 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 C5 20 20 20 20 4 41.913 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 H3 20 20 20 5 0 -179.021 0.000 -0.057 0.000 0.307 C1 C2 #2 C8 #10 O3 20 20 3 7 0 -141.204 0.000 0.000 0.000 0.000 C1 C2 #2 C8 #10 O4 20 20 3 6 0 40.722 -0.070 0.000 0.000 -0.300 C1 C4 #4 C3 #3 C2 20 20 20 20 4 44.999 0.000 0.000 0.000 0.000 C1 C4 #4 C3 #3 C5 20 20 20 20 4 -41.916 0.000 0.000 0.000 0.000 C1 C4 #4 C3 #3 H3 20 20 20 5 0 178.963 0.000 -0.057 0.000 0.307 C1 C4 #4 C10 #14 O5 20 20 3 7 0 -48.955 0.000 0.000 0.000 0.000 C1 C4 #4 C10 #14 O6 20 20 3 6 0 132.973 -0.267 0.000 0.000 -0.300 C1 C5 #5 C3 #3 C2 20 20 20 20 4 -42.165 0.000 0.000 0.000 0.000 C1 C5 #5 C3 #3 C4 20 20 20 20 4 42.152 0.000 0.000 0.000 0.000 C1 C5 #5 C3 #3 H3 20 20 20 5 0 -179.945 0.000 -0.057 0.000 0.307 C1 C5 #5 O1 #6 C6 20 20 6 1 0 -146.890 0.232 0.000 0.000 0.400 C1 C5 #5 O2 #9 C7 20 20 6 1 0 123.821 0.396 0.000 0.000 0.400 C2 C1 #1 C4 #4 C3 20 20 20 20 4 -44.980 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 C10 20 20 20 3 0 -163.982 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 H4 20 20 20 5 0 65.799 -0.033 -0.057 0.000 0.307 C2 C1 #1 C5 #5 C3 20 20 20 20 4 42.149 0.000 0.000 0.000 0.000 C2 C1 #1 C5 #5 O1 20 20 20 6 0 -72.837 0.022 0.000 0.000 0.200 C2 C1 #1 C5 #5 O2 20 20 20 6 0 156.642 0.066 0.000 0.000 0.200 C2 C3 #3 C4 #4 C10 20 20 20 3 0 162.584 0.000 0.000 0.000 0.000 C2 C3 #3 C4 #4 H4 20 20 20 5 0 -65.586 -0.034 -0.057 0.000 0.307 C2 C3 #3 C5 #5 O1 20 20 20 6 0 72.326 0.020 0.000 0.000 0.200 C2 C3 #3 C5 #5 O2 20 20 20 6 0 -157.150 0.063 0.000 0.000 0.200 C2 C8 #10 O4 #12 C9 20 3 6 1 0 -178.421 0.004 0.000 5.500 0.000 C3 C2 #2 C1 #1 C4 20 20 20 20 4 44.998 0.000 0.000 0.000 0.000 C3 C2 #2 C1 #1 C5 20 20 20 20 4 -41.912 0.000 0.000 0.000 0.000 C3 C2 #2 C1 #1 H1 20 20 20 5 0 178.966 0.000 -0.057 0.000 0.307 C3 C2 #2 C8 #10 O3 20 20 3 7 0 -48.961 0.000 0.000 0.000 0.000 C3 C2 #2 C8 #10 O4 20 20 3 6 0 132.965 -0.267 0.000 0.000 -0.300 C3 C4 #4 C1 #1 C5 20 20 20 20 4 41.913 0.000 0.000 0.000 0.000 C3 C4 #4 C1 #1 H1 20 20 20 5 0 -179.024 0.000 -0.057 0.000 0.307 C3 C4 #4 C10 #14 O5 20 20 3 7 0 -141.202 0.000 0.000 0.000 0.000 C3 C4 #4 C10 #14 O6 20 20 3 6 0 40.726 -0.070 0.000 0.000 -0.300 C3 C5 #5 C1 #1 C4 20 20 20 20 4 -42.166 0.000 0.000 0.000 0.000 C3 C5 #5 C1 #1 H1 20 20 20 5 0 -179.945 0.000 -0.057 0.000 0.307 C3 C5 #5 O1 #6 C6 20 20 6 1 0 123.824 0.396 0.000 0.000 0.400 C3 C5 #5 O2 #9 C7 20 20 6 1 0 -146.892 0.232 0.000 0.000 0.400 C4 C1 #1 C2 #2 C8 20 20 20 3 0 162.580 0.000 0.000 0.000 0.000 C4 C1 #1 C2 #2 H2 20 20 20 5 0 -65.593 -0.034 -0.057 0.000 0.307 C4 C1 #1 C5 #5 O1 20 20 20 6 0 -157.152 0.063 0.000 0.000 0.200 C4 C1 #1 C5 #5 O2 20 20 20 6 0 72.327 0.020 0.000 0.000 0.200 C4 C3 #3 C2 #2 C8 20 20 20 3 0 -163.979 0.000 0.000 0.000 0.000 C4 C3 #3 C2 #2 H2 20 20 20 5 0 65.796 -0.033 -0.057 0.000 0.307 C4 C3 #3 C5 #5 O1 20 20 20 6 0 156.643 0.066 0.000 0.000 0.200 C4 C3 #3 C5 #5 O2 20 20 20 6 0 -72.833 0.022 0.000 0.000 0.200 C4 C10 #14 O6 #16 C11 20 3 6 1 0 -178.419 0.004 0.000 5.500 0.000 C5 C1 #1 C2 #2 C8 20 20 20 3 0 75.670 0.000 0.000 0.000 0.000 C5 C1 #1 C2 #2 H2 20 20 20 5 0 -152.503 0.130 -0.057 0.000 0.307 C5 C1 #1 C4 #4 C10 20 20 20 3 0 -77.089 0.000 0.000 0.000 0.000 C5 C1 #1 C4 #4 H4 20 20 20 5 0 152.692 0.129 -0.057 0.000 0.307 C5 C3 #3 C2 #2 C8 20 20 20 3 0 -77.085 0.000 0.000 0.000 0.000 C5 C3 #3 C2 #2 H2 20 20 20 5 0 152.690 0.129 -0.057 0.000 0.307 C5 C3 #3 C4 #4 C10 20 20 20 3 0 75.669 0.000 0.000 0.000 0.000 C5 C3 #3 C4 #4 H4 20 20 20 5 0 -152.501 0.130 -0.057 0.000 0.307 C5 O1 #6 C6 #7 C7 20 6 1 1 5 28.189 0.174 0.000 -0.200 0.400 C5 O1 #6 C6 #7 H5 20 6 1 5 0 -90.064 0.100 0.000 0.000 0.200 C5 O1 #6 C6 #7 H6 20 6 1 5 0 149.468 0.103 0.000 0.000 0.200 C5 O2 #9 C7 #8 C6 20 6 1 1 5 28.188 0.174 0.000 -0.200 0.400 C5 O2 #9 C7 #8 H7 20 6 1 5 0 149.466 0.103 0.000 0.000 0.200 C5 O2 #9 C7 #8 H8 20 6 1 5 0 -90.068 0.100 0.000 0.000 0.200 O1 C5 #5 C1 #1 H1 6 20 20 5 0 65.070 -0.001 0.000 0.000 -0.080 O1 C5 #5 C3 #3 H3 6 20 20 5 0 -65.454 -0.002 0.000 0.000 -0.080 O1 C5 #5 O2 #9 C7 6 20 6 1 5 -11.421 0.198 0.000 0.000 0.217 O1 C6 #7 C7 #8 O2 6 1 1 6 5 -34.577 0.574 0.313 -1.035 1.631 O1 C6 #7 C7 #8 H7 6 1 1 5 0 -154.410 0.275 -0.654 1.072 0.279 O1 C6 #7 C7 #8 H8 6 1 1 5 0 81.098 0.746 -0.654 1.072 0.279 C6 O1 #6 C5 #5 O2 1 6 20 6 5 -11.423 0.198 0.000 0.000 0.217 O2 C5 #5 C1 #1 H1 6 20 20 5 0 -65.451 -0.002 0.000 0.000 -0.080 O2 C5 #5 C3 #3 H3 6 20 20 5 0 65.071 -0.001 0.000 0.000 -0.080 O2 C7 #8 C6 #7 H5 6 1 1 5 0 81.093 0.745 -0.654 1.072 0.279 O2 C7 #8 C6 #7 H6 6 1 1 5 0 -154.414 0.275 -0.654 1.072 0.279 C8 C2 #2 C1 #1 H1 3 20 20 5 0 -63.452 0.001 0.000 0.000 0.083 C8 C2 #2 C3 #3 H3 3 20 20 5 0 61.981 0.000 0.000 0.000 0.083 C8 O4 #12 C9 #13 H9 3 6 1 5 0 59.547 0.431 0.572 0.000 -0.304 C8 O4 #12 C9 #13 H10 3 6 1 5 0 178.014 -0.001 0.572 0.000 -0.304 C8 O4 #12 C9 #13 H11 3 6 1 5 0 -63.545 0.411 0.572 0.000 -0.304 O3 C8 #10 C2 #2 H2 7 3 20 5 0 84.156 -0.046 0.000 0.000 -0.131 O3 C8 #10 O4 #12 C9 7 3 6 1 0 3.478 -0.219 0.682 7.184 -0.935 O4 C8 #10 C2 #2 H2 6 3 20 5 0 -93.917 -0.181 0.000 0.000 -0.300 C10 C4 #4 C1 #1 H1 3 20 20 5 0 61.973 0.000 0.000 0.000 0.083 C10 C4 #4 C3 #3 H3 3 20 20 5 0 -63.452 0.001 0.000 0.000 0.083 C10 O6 #16 C11 #17 H12 3 6 1 5 0 178.008 -0.001 0.572 0.000 -0.304 C10 O6 #16 C11 #17 H13 3 6 1 5 0 -63.547 0.411 0.572 0.000 -0.304 C10 O6 #16 C11 #17 H14 3 6 1 5 0 59.544 0.431 0.572 0.000 -0.304 O5 C10 #14 C4 #4 H4 7 3 20 5 0 84.155 -0.046 0.000 0.000 -0.131 O5 C10 #14 O6 #16 C11 7 3 6 1 0 3.482 -0.219 0.682 7.184 -0.935 O6 C10 #14 C4 #4 H4 6 3 20 5 0 -93.918 -0.181 0.000 0.000 -0.300 H1 C1 #1 C2 #2 H2 5 20 20 5 0 68.375 0.020 0.000 0.000 0.424 H1 C1 #1 C4 #4 H4 5 20 20 5 0 -68.245 0.019 0.000 0.000 0.424 H2 C2 #2 C3 #3 H3 5 20 20 5 0 -68.244 0.019 0.000 0.000 0.424 H3 C3 #3 C4 #4 H4 5 20 20 5 0 68.378 0.020 0.000 0.000 0.424 H5 C6 #7 C7 #8 H7 5 1 1 5 0 -38.741 -0.202 0.284 -1.386 0.314 H5 C6 #7 C7 #8 H8 5 1 1 5 0 -163.233 -0.053 0.284 -1.386 0.314 H6 C6 #7 C7 #8 H7 5 1 1 5 0 85.753 -1.104 0.284 -1.386 0.314 H6 C6 #7 C7 #8 H8 5 1 1 5 0 -38.739 -0.202 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.3906 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -31.461 20.011 49.185 -29.174 -51.597 0.125 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #6 C2 #2 2.747 1.522 2.576 -1.053 -2.538 3.771 0.068 O1 #6 C4 #4 3.532 -0.053 0.155 -0.208 -1.982 3.771 0.068 C6 #7 C1 #1 3.710 -0.056 0.144 -0.200 0.000 3.938 0.068 C6 #7 C2 #2 4.100 -0.064 0.040 -0.104 1.187 3.938 0.068 C6 #7 C3 #3 3.567 -0.025 0.233 -0.258 0.000 3.938 0.068 C6 #7 C4 #4 4.452 -0.047 0.014 -0.061 1.095 3.938 0.068 C7 #8 C1 #1 3.567 -0.025 0.233 -0.258 0.000 3.938 0.068 C7 #8 C2 #2 4.452 -0.047 0.014 -0.061 1.094 3.938 0.068 C7 #8 C3 #3 3.710 -0.056 0.144 -0.200 0.000 3.938 0.068 C7 #8 C4 #4 4.100 -0.064 0.040 -0.104 1.187 3.938 0.068 O2 #9 C2 #2 3.532 -0.053 0.155 -0.208 -1.982 3.771 0.068 O2 #9 C4 #4 2.747 1.523 2.576 -1.053 -2.538 3.771 0.068 C8 #10 C4 #4 3.621 -0.035 0.208 -0.243 2.398 3.961 0.068 C8 #10 C5 #5 2.907 1.390 2.393 -1.003 28.976 3.961 0.068 C8 #10 O1 #6 2.668 2.288 3.603 -1.314 -43.827 3.799 0.067 C8 #10 C6 #7 4.060 -0.066 0.049 -0.115 15.089 3.961 0.068 C8 #10 O2 #9 4.345 -0.044 0.012 -0.056 -27.109 3.799 0.067 O3 #11 C1 #1 3.797 -0.066 0.056 -0.122 0.000 3.747 0.067 O3 #11 C3 #3 3.218 0.074 0.432 -0.358 0.000 3.747 0.067 O3 #11 C5 #5 3.627 -0.064 0.100 -0.164 -26.549 3.747 0.067 O3 #11 O1 #6 3.172 -0.019 0.285 -0.304 31.599 3.526 0.076 O4 #12 C1 #1 3.018 0.400 0.976 -0.576 0.000 3.771 0.068 O4 #12 C3 #3 3.734 -0.068 0.077 -0.145 0.000 3.771 0.068 O4 #12 C4 #4 4.306 -0.045 0.012 -0.057 -1.737 3.771 0.068 O4 #12 C5 #5 3.466 -0.040 0.196 -0.236 -20.949 3.771 0.068 O4 #12 O1 #6 3.027 0.116 0.552 -0.436 24.960 3.558 0.076 O4 #12 C6 #7 4.363 -0.042 0.010 -0.052 -9.060 3.771 0.068 C9 #13 C1 #1 4.396 -0.050 0.016 -0.066 0.000 3.938 0.068 C9 #13 C2 #2 3.717 -0.057 0.141 -0.198 0.981 3.938 0.068 C9 #13 O1 #6 3.793 -0.068 0.063 -0.131 -13.014 3.771 0.068 C9 #13 O3 #11 2.647 2.131 3.388 -1.257 -14.740 3.747 0.067 C10 #14 C2 #2 3.621 -0.035 0.208 -0.243 2.398 3.961 0.068 C10 #14 C5 #5 2.907 1.390 2.393 -1.003 28.976 3.961 0.068 C10 #14 O1 #6 4.345 -0.044 0.012 -0.056 -27.109 3.799 0.067 C10 #14 C7 #8 4.060 -0.066 0.049 -0.115 15.089 3.961 0.068 C10 #14 O2 #9 2.668 2.288 3.603 -1.314 -43.827 3.799 0.067 O5 #15 C1 #1 3.218 0.074 0.432 -0.358 0.000 3.747 0.067 O5 #15 C3 #3 3.797 -0.066 0.056 -0.122 0.000 3.747 0.067 O5 #15 C5 #5 3.627 -0.064 0.100 -0.164 -26.549 3.747 0.067 O5 #15 O2 #9 3.172 -0.019 0.285 -0.304 31.599 3.526 0.076 O6 #16 C1 #1 3.734 -0.068 0.077 -0.145 0.000 3.771 0.068 O6 #16 C2 #2 4.306 -0.045 0.012 -0.057 -1.737 3.771 0.068 O6 #16 C3 #3 3.019 0.399 0.975 -0.576 0.000 3.771 0.068 O6 #16 C5 #5 3.466 -0.040 0.196 -0.235 -20.948 3.771 0.068 O6 #16 C7 #8 4.363 -0.042 0.010 -0.052 -9.060 3.771 0.068 O6 #16 O2 #9 3.027 0.116 0.552 -0.436 24.960 3.558 0.076 C11 #17 C3 #3 4.396 -0.050 0.016 -0.066 0.000 3.938 0.068 C11 #17 C4 #4 3.717 -0.057 0.141 -0.198 0.981 3.938 0.068 C11 #17 O2 #9 3.793 -0.068 0.063 -0.131 -13.014 3.771 0.068 C11 #17 O5 #15 2.647 2.131 3.389 -1.257 -14.740 3.747 0.067 H1 #18 C3 #3 3.032 0.056 0.228 -0.171 0.000 3.599 0.028 H1 #18 O1 #6 3.161 -0.031 0.067 -0.098 0.000 3.325 0.035 H1 #18 O2 #9 3.170 -0.032 0.064 -0.096 0.000 3.325 0.035 H1 #18 C8 #10 3.282 -0.009 0.098 -0.106 0.000 3.633 0.027 H1 #18 O4 #12 3.117 -0.028 0.079 -0.107 0.000 3.325 0.035 H1 #18 C10 #14 3.250 -0.004 0.110 -0.113 0.000 3.633 0.027 H1 #18 O5 #15 3.372 -0.035 0.025 -0.060 0.000 3.280 0.036 H2 #19 C4 #4 2.387 1.719 2.510 -0.791 0.000 3.599 0.028 H2 #19 C5 #5 3.168 0.007 0.136 -0.129 0.000 3.599 0.028 H2 #19 O3 #11 2.920 -0.001 0.153 -0.154 0.000 3.280 0.036 H2 #19 O4 #12 2.921 0.011 0.175 -0.164 0.000 3.325 0.035 H2 #19 C10 #14 3.912 -0.023 0.011 -0.034 0.000 3.633 0.027 H2 #19 H1 #18 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022 H3 #20 C1 #1 3.032 0.056 0.228 -0.171 0.000 3.599 0.028 H3 #20 O1 #6 3.170 -0.032 0.064 -0.096 0.000 3.325 0.035 H3 #20 O2 #9 3.161 -0.031 0.067 -0.098 0.000 3.325 0.035 H3 #20 C8 #10 3.250 -0.004 0.110 -0.113 0.000 3.633 0.027 H3 #20 O3 #11 3.372 -0.035 0.025 -0.060 0.000 3.280 0.036 H3 #20 C10 #14 3.282 -0.009 0.098 -0.106 0.000 3.633 0.027 H3 #20 O6 #16 3.118 -0.028 0.079 -0.107 0.000 3.325 0.035 H3 #20 H2 #19 2.890 -0.021 0.031 -0.052 0.000 2.970 0.022 H4 #21 C2 #2 2.387 1.719 2.510 -0.791 0.000 3.599 0.028 H4 #21 C5 #5 3.168 0.007 0.136 -0.129 0.000 3.599 0.028 H4 #21 C8 #10 3.912 -0.023 0.011 -0.034 0.000 3.633 0.027 H4 #21 O5 #15 2.920 -0.001 0.154 -0.154 0.000 3.280 0.036 H4 #21 O6 #16 2.921 0.011 0.175 -0.164 0.000 3.325 0.035 H4 #21 H1 #18 2.890 -0.021 0.031 -0.052 0.000 2.970 0.022 H4 #21 H2 #19 2.114 0.634 1.023 -0.388 0.000 2.970 0.022 H4 #21 H3 #20 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022 H5 #22 C3 #3 3.665 -0.028 0.022 -0.050 0.000 3.599 0.028 H5 #22 C5 #5 2.800 0.262 0.548 -0.286 0.000 3.599 0.028 H5 #22 O2 #9 2.754 0.107 0.347 -0.240 0.000 3.325 0.035 H6 #23 C5 #5 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028 H6 #23 O2 #9 3.261 -0.035 0.045 -0.080 0.000 3.325 0.035 H7 #24 C5 #5 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028 H7 #24 O1 #6 3.261 -0.035 0.045 -0.080 0.000 3.325 0.035 H7 #24 H5 #22 2.441 0.077 0.232 -0.154 0.000 2.970 0.022 H7 #24 H6 #23 2.737 -0.013 0.060 -0.073 0.000 2.970 0.022 H8 #25 C1 #1 3.665 -0.028 0.022 -0.050 0.000 3.599 0.028 H8 #25 C5 #5 2.800 0.261 0.547 -0.286 0.000 3.599 0.028 H8 #25 O1 #6 2.754 0.107 0.347 -0.240 0.000 3.325 0.035 H8 #25 H5 #22 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #25 H6 #23 2.441 0.077 0.232 -0.154 0.000 2.970 0.022 H9 #26 O1 #6 3.440 -0.034 0.023 -0.056 0.000 3.325 0.035 H9 #26 C8 #10 2.633 0.657 1.097 -0.440 0.000 3.633 0.027 H9 #26 O3 #11 2.638 0.195 0.493 -0.297 0.000 3.280 0.036 H10 #27 C8 #10 3.261 -0.005 0.106 -0.111 0.000 3.633 0.027 H11 #28 C8 #10 2.660 0.580 0.992 -0.412 0.000 3.633 0.027 H11 #28 O3 #11 2.649 0.182 0.472 -0.290 0.000 3.280 0.036 H12 #29 C10 #14 3.261 -0.005 0.106 -0.111 0.000 3.633 0.027 H13 #30 C10 #14 2.660 0.579 0.992 -0.412 0.000 3.633 0.027 H13 #30 O5 #15 2.649 0.182 0.472 -0.290 0.000 3.280 0.036 H14 #31 O2 #9 3.440 -0.034 0.023 -0.056 0.000 3.325 0.035 H14 #31 C10 #14 2.633 0.656 1.097 -0.440 0.000 3.633 0.027 H14 #31 O5 #15 2.638 0.195 0.493 -0.297 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ENDO-7-HYDROXY-2,4-DIOXA-3-OXOBICYCLO(3.3.1)NONANE 981051407 New Structure Name/Conformational Index: CIXWAH RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 OC=O O3 #3 O=CO O4 #4 OC=O C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 COOO H1 #12 HOR H11 #13 HC H12 #14 HC H2 #15 HC H31 #16 HC H32 #17 HC H4 #18 HC H51 #19 HC H52 #20 HC H6 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 O3 #3 7 O4 #4 6 C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 3 H1 #12 21 H11 #13 5 H12 #14 5 H2 #15 5 H31 #16 5 H32 #17 5 H4 #18 5 H51 #19 5 H52 #20 5 H6 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H11 #13 0.000 H12 #14 0.000 H2 #15 0.000 H31 #16 0.000 H32 #17 0.000 H4 #18 0.000 H51 #19 0.000 H52 #20 0.000 H6 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.680 O2 #2 -0.430 O3 #3 -0.570 O4 #4 -0.430 C1 #5 0.000 C2 #6 0.280 C3 #7 0.000 C4 #8 0.280 C5 #9 0.000 C6 #10 0.280 C7 #11 0.870 H1 #12 0.400 H11 #13 0.000 H12 #14 0.000 H2 #15 0.000 H31 #16 0.000 H32 #17 0.000 H4 #18 0.000 H51 #19 0.000 H52 #20 0.000 H6 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -15.95416 Bond Stretching 1.05340 Angle Bending 13.26721 Out-of-Plane Bending 0.04478 Stretch-Bend 0.19774 Bond Torsion Rotatable Bonds 0.42608 Ring Bonds 0.32594 Total Torsion 0.75202 Nonbonded vdW Repulsion 35.42790 vdW Attraction -21.65683 Net vdW 13.77108 Electrostatic -45.04039 RMS gradient = 2.56E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C4 #8 6 1 0 1.423 1.418 0.005 0.009 5.047 O1 #1 H1 #12 6 21 0 0.973 0.972 0.001 0.001 7.794 O2 #2 C6 #10 6 1 0 1.436 1.418 0.018 0.110 5.047 O2 #2 C7 #11 6 3 0 1.366 1.355 0.011 0.046 5.801 O3 #3 C7 #11 7 3 0 1.224 1.222 0.002 0.004 12.950 O4 #4 C2 #6 6 1 0 1.436 1.418 0.018 0.110 5.047 O4 #4 C7 #11 6 3 0 1.364 1.355 0.009 0.030 5.801 C1 #5 C2 #6 1 1 0 1.508 1.508 0.000 0.000 4.258 C1 #5 C6 #10 1 1 0 1.508 1.508 0.000 0.000 4.258 C1 #5 H11 #13 1 5 0 1.097 1.093 0.004 0.005 4.766 C1 #5 H12 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #6 C3 #7 1 1 0 1.535 1.508 0.027 0.209 4.258 C2 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #7 C4 #8 1 1 0 1.531 1.508 0.023 0.157 4.258 C3 #7 H31 #16 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #7 H32 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #8 C5 #9 1 1 0 1.531 1.508 0.023 0.152 4.258 C4 #8 H4 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #9 C6 #10 1 1 0 1.534 1.508 0.026 0.192 4.258 C5 #9 H51 #19 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #9 H52 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #10 H6 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.0534 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 O1 #1 H1 1 6 21 0 108.697 106.503 2.194 0.082 0.793 C6 O2 #2 C7 1 6 3 0 123.014 108.055 14.959 4.055 0.923 C2 O4 #4 C7 1 6 3 0 122.935 108.055 14.880 4.015 0.923 C2 C1 #5 C6 1 1 1 0 105.072 109.608 -4.536 0.396 0.851 C2 C1 #5 H11 1 1 5 0 109.714 110.549 -0.835 0.010 0.636 C2 C1 #5 H12 1 1 5 0 111.913 110.549 1.364 0.026 0.636 C6 C1 #5 H11 1 1 5 0 109.690 110.549 -0.859 0.010 0.636 C6 C1 #5 H12 1 1 5 0 111.886 110.549 1.337 0.025 0.636 H11 C1 #5 H12 5 1 5 0 108.521 108.836 -0.315 0.001 0.516 O4 C2 #6 C1 6 1 1 0 109.432 108.133 1.299 0.036 0.992 O4 C2 #6 C3 6 1 1 0 111.057 108.133 2.924 0.182 0.992 O4 C2 #6 H2 6 1 5 0 106.420 108.577 -2.157 0.081 0.781 C1 C2 #6 C3 1 1 1 0 112.006 109.608 2.398 0.105 0.851 C1 C2 #6 H2 1 1 5 0 109.136 110.549 -1.413 0.028 0.636 C3 C2 #6 H2 1 1 5 0 108.613 110.549 -1.936 0.053 0.636 C2 C3 #7 C4 1 1 1 0 113.453 109.608 3.845 0.268 0.851 C2 C3 #7 H31 1 1 5 0 109.038 110.549 -1.511 0.032 0.636 C2 C3 #7 H32 1 1 5 0 108.303 110.549 -2.246 0.071 0.636 C4 C3 #7 H31 1 1 5 0 109.308 110.549 -1.241 0.022 0.636 C4 C3 #7 H32 1 1 5 0 108.632 110.549 -1.917 0.052 0.636 H31 C3 #7 H32 5 1 5 0 107.963 108.836 -0.873 0.009 0.516 O1 C4 #8 C3 6 1 1 0 108.661 108.133 0.528 0.006 0.992 O1 C4 #8 C5 6 1 1 0 110.283 108.133 2.150 0.099 0.992 O1 C4 #8 H4 6 1 5 0 106.305 108.577 -2.272 0.090 0.781 C3 C4 #8 C5 1 1 1 0 112.576 109.608 2.968 0.161 0.851 C3 C4 #8 H4 1 1 5 0 109.185 110.549 -1.364 0.026 0.636 C5 C4 #8 H4 1 1 5 0 109.629 110.549 -0.920 0.012 0.636 C4 C5 #9 C6 1 1 1 0 113.168 109.608 3.560 0.231 0.851 C4 C5 #9 H51 1 1 5 0 109.465 110.549 -1.084 0.017 0.636 C4 C5 #9 H52 1 1 5 0 108.703 110.549 -1.846 0.048 0.636 C6 C5 #9 H51 1 1 5 0 109.058 110.549 -1.491 0.031 0.636 C6 C5 #9 H52 1 1 5 0 108.402 110.549 -2.147 0.065 0.636 H51 C5 #9 H52 5 1 5 0 107.908 108.836 -0.928 0.010 0.516 O2 C6 #10 C1 6 1 1 0 109.898 108.133 1.765 0.067 0.992 O2 C6 #10 C5 6 1 1 0 110.380 108.133 2.247 0.108 0.992 O2 C6 #10 H6 6 1 5 0 106.532 108.577 -2.045 0.073 0.781 C1 C6 #10 C5 1 1 1 0 112.004 109.608 2.396 0.105 0.851 C1 C6 #10 H6 1 1 5 0 109.168 110.549 -1.381 0.027 0.636 C5 C6 #10 H6 1 1 5 0 108.693 110.549 -1.856 0.049 0.636 O2 C7 #11 O3 6 3 7 0 121.367 124.425 -3.058 0.242 1.155 O2 C7 #11 O4 6 3 6 0 116.791 109.094 7.697 2.062 1.678 O3 C7 #11 O4 7 3 6 0 121.789 124.425 -2.636 0.179 1.155 TOTAL ANGLE STRAIN ENERGY = 13.2672 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 O1 #1 H1 1 6 21 0 108.697 2.194 0.005 0.007 0.256 H1 O1 #1 C4 21 6 1 0 108.697 2.194 0.001 0.001 0.143 C6 O2 #2 C7 1 6 3 0 123.014 14.959 0.018 -0.102 -0.153 C7 O2 #2 C6 3 6 1 0 123.014 14.959 0.011 0.100 0.252 C2 O4 #4 C7 1 6 3 0 122.935 14.880 0.018 -0.101 -0.153 C7 O4 #4 C2 3 6 1 0 122.935 14.880 0.009 0.081 0.252 C2 C1 #5 C6 1 1 1 0 105.072 -4.536 0.000 -0.001 0.206 C6 C1 #5 C2 1 1 1 0 105.072 -4.536 0.000 -0.001 0.206 C2 C1 #5 H11 1 1 5 0 109.714 -0.835 0.000 0.000 0.227 H11 C1 #5 C2 5 1 1 0 109.714 -0.835 0.004 -0.001 0.070 C2 C1 #5 H12 1 1 5 0 111.913 1.364 0.000 0.000 0.227 H12 C1 #5 C2 5 1 1 0 111.913 1.364 0.002 0.000 0.070 C6 C1 #5 H11 1 1 5 0 109.690 -0.859 0.000 0.000 0.227 H11 C1 #5 C6 5 1 1 0 109.690 -0.859 0.004 -0.001 0.070 C6 C1 #5 H12 1 1 5 0 111.886 1.337 0.000 0.000 0.227 H12 C1 #5 C6 5 1 1 0 111.886 1.337 0.002 0.000 0.070 H11 C1 #5 H12 5 1 5 0 108.521 -0.315 0.004 0.000 0.115 H12 C1 #5 H11 5 1 5 0 108.521 -0.315 0.002 0.000 0.115 O4 C2 #6 C1 6 1 1 0 109.432 1.299 0.018 0.024 0.417 C1 C2 #6 O4 1 1 6 0 109.432 1.299 0.000 0.000 0.173 O4 C2 #6 C3 6 1 1 0 111.057 2.924 0.018 0.054 0.417 C3 C2 #6 O4 1 1 6 0 111.057 2.924 0.027 0.034 0.173 O4 C2 #6 H2 6 1 5 0 106.420 -2.157 0.018 -0.042 0.436 H2 C2 #6 O4 5 1 6 0 106.420 -2.157 0.003 0.000 0.013 C1 C2 #6 C3 1 1 1 0 112.006 2.398 0.000 0.000 0.206 C3 C2 #6 C1 1 1 1 0 112.006 2.398 0.027 0.033 0.206 C1 C2 #6 H2 1 1 5 0 109.136 -1.413 0.000 0.000 0.227 H2 C2 #6 C1 5 1 1 0 109.136 -1.413 0.003 -0.001 0.070 C3 C2 #6 H2 1 1 5 0 108.613 -1.936 0.027 -0.030 0.227 H2 C2 #6 C3 5 1 1 0 108.613 -1.936 0.003 -0.001 0.070 C2 C3 #7 C4 1 1 1 0 113.453 3.845 0.027 0.053 0.206 C4 C3 #7 C2 1 1 1 0 113.453 3.845 0.023 0.046 0.206 C2 C3 #7 H31 1 1 5 0 109.038 -1.511 0.027 -0.023 0.227 H31 C3 #7 C2 5 1 1 0 109.038 -1.511 0.004 -0.001 0.070 C2 C3 #7 H32 1 1 5 0 108.303 -2.246 0.027 -0.034 0.227 H32 C3 #7 C2 5 1 1 0 108.303 -2.246 0.004 -0.002 0.070 C4 C3 #7 H31 1 1 5 0 109.308 -1.241 0.023 -0.016 0.227 H31 C3 #7 C4 5 1 1 0 109.308 -1.241 0.004 -0.001 0.070 C4 C3 #7 H32 1 1 5 0 108.632 -1.917 0.023 -0.025 0.227 H32 C3 #7 C4 5 1 1 0 108.632 -1.917 0.004 -0.001 0.070 H31 C3 #7 H32 5 1 5 0 107.963 -0.873 0.004 -0.001 0.115 H32 C3 #7 H31 5 1 5 0 107.963 -0.873 0.004 -0.001 0.115 O1 C4 #8 C3 6 1 1 0 108.661 0.528 0.005 0.003 0.417 C3 C4 #8 O1 1 1 6 0 108.661 0.528 0.023 0.005 0.173 O1 C4 #8 C5 6 1 1 0 110.283 2.150 0.005 0.011 0.417 C5 C4 #8 O1 1 1 6 0 110.283 2.150 0.023 0.021 0.173 O1 C4 #8 H4 6 1 5 0 106.305 -2.272 0.005 -0.012 0.436 H4 C4 #8 O1 5 1 6 0 106.305 -2.272 0.003 0.000 0.013 C3 C4 #8 C5 1 1 1 0 112.576 2.968 0.023 0.036 0.206 C5 C4 #8 C3 1 1 1 0 112.576 2.968 0.023 0.035 0.206 C3 C4 #8 H4 1 1 5 0 109.185 -1.364 0.023 -0.018 0.227 H4 C4 #8 C3 5 1 1 0 109.185 -1.364 0.003 -0.001 0.070 C5 C4 #8 H4 1 1 5 0 109.629 -0.920 0.023 -0.012 0.227 H4 C4 #8 C5 5 1 1 0 109.629 -0.920 0.003 0.000 0.070 C4 C5 #9 C6 1 1 1 0 113.168 3.560 0.023 0.042 0.206 C6 C5 #9 C4 1 1 1 0 113.168 3.560 0.026 0.047 0.206 C4 C5 #9 H51 1 1 5 0 109.465 -1.084 0.023 -0.014 0.227 H51 C5 #9 C4 5 1 1 0 109.465 -1.084 0.003 -0.001 0.070 C4 C5 #9 H52 1 1 5 0 108.703 -1.846 0.023 -0.024 0.227 H52 C5 #9 C4 5 1 1 0 108.703 -1.846 0.004 -0.001 0.070 C6 C5 #9 H51 1 1 5 0 109.058 -1.491 0.026 -0.022 0.227 H51 C5 #9 C6 5 1 1 0 109.058 -1.491 0.003 -0.001 0.070 C6 C5 #9 H52 1 1 5 0 108.402 -2.147 0.026 -0.031 0.227 H52 C5 #9 C6 5 1 1 0 108.402 -2.147 0.004 -0.002 0.070 H51 C5 #9 H52 5 1 5 0 107.908 -0.928 0.003 -0.001 0.115 H52 C5 #9 H51 5 1 5 0 107.908 -0.928 0.004 -0.001 0.115 O2 C6 #10 C1 6 1 1 0 109.898 1.765 0.018 0.033 0.417 C1 C6 #10 O2 1 1 6 0 109.898 1.765 0.000 0.000 0.173 O2 C6 #10 C5 6 1 1 0 110.380 2.247 0.018 0.042 0.417 C5 C6 #10 O2 1 1 6 0 110.380 2.247 0.026 0.025 0.173 O2 C6 #10 H6 6 1 5 0 106.532 -2.045 0.018 -0.040 0.436 H6 C6 #10 O2 5 1 6 0 106.532 -2.045 0.003 0.000 0.013 C1 C6 #10 C5 1 1 1 0 112.004 2.396 0.000 0.001 0.206 C5 C6 #10 C1 1 1 1 0 112.004 2.396 0.026 0.032 0.206 C1 C6 #10 H6 1 1 5 0 109.168 -1.381 0.000 0.000 0.227 H6 C6 #10 C1 5 1 1 0 109.168 -1.381 0.003 -0.001 0.070 C5 C6 #10 H6 1 1 5 0 108.693 -1.856 0.026 -0.027 0.227 H6 C6 #10 C5 5 1 1 0 108.693 -1.856 0.003 -0.001 0.070 O2 C7 #11 O3 6 3 7 0 121.367 -3.058 0.011 -0.040 0.494 O3 C7 #11 O2 7 3 6 0 121.367 -3.058 0.002 -0.010 0.578 O2 C7 #11 O4 6 3 6 0 116.791 7.697 0.011 0.061 0.300 O4 C7 #11 O2 6 3 6 0 116.791 7.697 0.009 0.050 0.300 O3 C7 #11 O4 7 3 6 0 121.789 -2.636 0.002 -0.008 0.578 O4 C7 #11 O3 6 3 7 0 121.789 -2.636 0.009 -0.028 0.494 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1977 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 C7 O3 O4 #4 6 3 7 6 2.318 0.015 0.130 O2 C7 O4 O3 #3 6 3 6 7 -2.217 0.014 0.130 O3 C7 O4 O2 #2 7 3 6 6 2.329 0.015 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0448 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C4 #8 C3 #7 C2 6 1 1 1 0 -80.612 1.436 -0.688 1.757 0.477 O1 C4 #8 C3 #7 H31 6 1 1 5 0 41.310 -0.044 -0.654 1.072 0.279 O1 C4 #8 C3 #7 H32 6 1 1 5 0 158.888 0.194 -0.654 1.072 0.279 O1 C4 #8 C5 #9 C6 6 1 1 1 0 79.411 1.403 -0.688 1.757 0.477 O1 C4 #8 C5 #9 H51 6 1 1 5 0 -42.455 -0.025 -0.654 1.072 0.279 O1 C4 #8 C5 #9 H52 6 1 1 5 0 -160.099 0.174 -0.654 1.072 0.279 O2 C6 #10 C1 #5 C2 6 1 1 1 0 58.892 0.767 -0.688 1.757 0.477 O2 C6 #10 C1 #5 H11 6 1 1 5 0 -58.974 0.292 -0.654 1.072 0.279 O2 C6 #10 C1 #5 H12 6 1 1 5 0 -179.461 0.000 -0.654 1.072 0.279 O2 C6 #10 C5 #9 C4 6 1 1 1 0 -67.439 1.040 -0.688 1.757 0.477 O2 C6 #10 C5 #9 H51 6 1 1 5 0 54.655 0.203 -0.654 1.072 0.279 O2 C6 #10 C5 #9 H52 6 1 1 5 0 171.900 0.030 -0.654 1.072 0.279 O2 C7 #11 O4 #4 C2 6 3 6 1 0 -3.171 0.017 0.000 5.500 0.000 O3 C7 #11 O2 #2 C6 7 3 6 1 0 179.281 0.001 0.682 7.184 -0.935 O3 C7 #11 O4 #4 C2 7 3 6 1 0 179.438 0.001 0.682 7.184 -0.935 O4 C2 #6 C1 #5 C6 6 1 1 1 0 -59.902 0.799 -0.688 1.757 0.477 O4 C2 #6 C1 #5 H11 6 1 1 5 0 57.948 0.270 -0.654 1.072 0.279 O4 C2 #6 C1 #5 H12 6 1 1 5 0 178.468 0.001 -0.654 1.072 0.279 O4 C2 #6 C3 #7 C4 6 1 1 1 0 68.067 1.060 -0.688 1.757 0.477 O4 C2 #6 C3 #7 H31 6 1 1 5 0 -54.004 0.189 -0.654 1.072 0.279 O4 C2 #6 C3 #7 H32 6 1 1 5 0 -171.248 0.035 -0.654 1.072 0.279 O4 C7 #11 O2 #2 C6 6 3 6 1 0 1.879 0.006 0.000 5.500 0.000 C1 C2 #6 O4 #4 C7 1 1 6 3 0 34.078 -0.374 -0.547 0.000 0.320 C1 C2 #6 C3 #7 C4 1 1 1 1 0 -54.624 0.541 0.103 0.681 0.332 C1 C2 #6 C3 #7 H31 1 1 1 5 0 -176.696 0.000 0.639 -0.630 0.264 C1 C2 #6 C3 #7 H32 1 1 1 5 0 66.061 -0.071 0.639 -0.630 0.264 C1 C6 #10 O2 #2 C7 1 1 6 3 0 -31.728 -0.361 -0.547 0.000 0.320 C1 C6 #10 C5 #9 C4 1 1 1 1 0 55.362 0.547 0.103 0.681 0.332 C1 C6 #10 C5 #9 H51 1 1 1 5 0 177.456 0.000 0.639 -0.630 0.264 C1 C6 #10 C5 #9 H52 1 1 1 5 0 -65.299 -0.062 0.639 -0.630 0.264 C2 C1 #5 C6 #10 C5 1 1 1 1 0 -64.182 0.630 0.103 0.681 0.332 C2 C1 #5 C6 #10 H6 1 1 1 5 0 175.392 0.001 0.639 -0.630 0.264 C2 C3 #7 C4 #8 C5 1 1 1 1 0 41.845 0.462 0.103 0.681 0.332 C2 C3 #7 C4 #8 H4 1 1 1 5 0 163.841 0.008 0.639 -0.630 0.264 C3 C2 #6 O4 #4 C7 1 1 6 3 0 -90.088 -0.112 -0.547 0.000 0.320 C3 C2 #6 C1 #5 C6 1 1 1 1 0 63.707 0.625 0.103 0.681 0.332 C3 C2 #6 C1 #5 H11 1 1 1 5 0 -178.443 0.000 0.639 -0.630 0.264 C3 C2 #6 C1 #5 H12 1 1 1 5 0 -57.923 0.038 0.639 -0.630 0.264 C3 C4 #8 O1 #1 H1 1 1 6 21 0 -178.409 0.001 0.000 0.270 0.237 C3 C4 #8 C5 #9 C6 1 1 1 1 0 -42.128 0.464 0.103 0.681 0.332 C3 C4 #8 C5 #9 H51 1 1 1 5 0 -163.995 0.008 0.639 -0.630 0.264 C3 C4 #8 C5 #9 H52 1 1 1 5 0 78.362 -0.164 0.639 -0.630 0.264 C4 C3 #7 C2 #6 H2 1 1 1 5 0 -175.234 0.001 0.639 -0.630 0.264 C4 C5 #9 C6 #10 H6 1 1 1 5 0 176.065 0.001 0.639 -0.630 0.264 C5 C4 #8 O1 #1 H1 1 1 6 21 0 57.756 0.194 0.000 0.270 0.237 C5 C4 #8 C3 #7 H31 1 1 1 5 0 163.767 0.008 0.639 -0.630 0.264 C5 C4 #8 C3 #7 H32 1 1 1 5 0 -78.654 -0.165 0.639 -0.630 0.264 C5 C6 #10 O2 #2 C7 1 1 6 3 0 92.295 -0.083 -0.547 0.000 0.320 C5 C6 #10 C1 #5 H11 1 1 1 5 0 177.953 0.000 0.639 -0.630 0.264 C5 C6 #10 C1 #5 H12 1 1 1 5 0 57.466 0.045 0.639 -0.630 0.264 C6 C1 #5 C2 #6 H2 1 1 1 5 0 -175.987 0.001 0.639 -0.630 0.264 C6 C5 #9 C4 #8 H4 1 1 1 5 0 -163.872 0.008 0.639 -0.630 0.264 C7 O2 #2 C6 #10 H6 3 6 1 5 0 -149.871 -0.114 0.572 0.000 -0.304 C7 O4 #4 C2 #6 H2 3 6 1 5 0 151.876 -0.103 0.572 0.000 -0.304 H1 O1 #1 C4 #8 H4 21 6 1 5 0 -61.011 0.231 0.596 -0.276 0.346 H11 C1 #5 C2 #6 H2 5 1 1 5 0 -58.137 -0.782 0.284 -1.386 0.314 H11 C1 #5 C6 #10 H6 5 1 1 5 0 57.526 -0.767 0.284 -1.386 0.314 H12 C1 #5 C2 #6 H2 5 1 1 5 0 62.384 -0.879 0.284 -1.386 0.314 H12 C1 #5 C6 #10 H6 5 1 1 5 0 -62.961 -0.891 0.284 -1.386 0.314 H2 C2 #6 C3 #7 H31 5 1 1 5 0 62.694 -0.886 0.284 -1.386 0.314 H2 C2 #6 C3 #7 H32 5 1 1 5 0 -54.550 -0.689 0.284 -1.386 0.314 H31 C3 #7 C4 #8 H4 5 1 1 5 0 -74.238 -1.062 0.284 -1.386 0.314 H32 C3 #7 C4 #8 H4 5 1 1 5 0 43.341 -0.352 0.284 -1.386 0.314 H4 C4 #8 C5 #9 H51 5 1 1 5 0 74.261 -1.062 0.284 -1.386 0.314 H4 C4 #8 C5 #9 H52 5 1 1 5 0 -43.382 -0.353 0.284 -1.386 0.314 H51 C5 #9 C6 #10 H6 5 1 1 5 0 -61.841 -0.868 0.284 -1.386 0.314 H52 C5 #9 C6 #10 H6 5 1 1 5 0 55.403 -0.712 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 0.7520 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -30.843 13.771 35.428 -21.657 -45.040 0.426 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.977 0.182 0.668 -0.486 32.074 3.558 0.076 O3 #3 O1 #1 3.560 -0.076 0.067 -0.143 35.650 3.526 0.076 O4 #4 O1 #1 2.994 0.159 0.628 -0.469 31.903 3.558 0.076 C1 #5 O1 #1 3.814 -0.067 0.059 -0.126 0.000 3.771 0.068 C1 #5 O3 #3 3.986 -0.059 0.030 -0.089 0.000 3.747 0.067 C2 #6 O1 #1 3.151 0.168 0.605 -0.437 -14.816 3.771 0.068 C2 #6 O2 #2 2.761 1.436 2.457 -1.021 -10.669 3.771 0.068 C2 #6 O3 #3 3.581 -0.061 0.118 -0.179 -10.948 3.747 0.067 C3 #7 O2 #2 3.439 -0.032 0.215 -0.248 0.000 3.771 0.068 C4 #8 O2 #2 3.047 0.337 0.879 -0.542 -9.681 3.771 0.068 C4 #8 O3 #3 4.283 -0.044 0.012 -0.055 -12.231 3.747 0.067 C4 #8 O4 #4 3.072 0.289 0.803 -0.514 -9.604 3.771 0.068 C4 #8 C1 #5 2.999 0.858 1.649 -0.791 0.000 3.938 0.068 C5 #9 O4 #4 3.459 -0.038 0.200 -0.239 0.000 3.771 0.068 C5 #9 C2 #6 2.910 1.278 2.239 -0.961 0.000 3.938 0.068 C6 #10 O1 #1 3.159 0.157 0.586 -0.429 -14.776 3.771 0.068 C6 #10 O3 #3 3.580 -0.061 0.119 -0.179 -10.951 3.747 0.067 C6 #10 O4 #4 2.763 1.422 2.438 -1.016 -10.661 3.771 0.068 C6 #10 C3 #7 2.905 1.304 2.275 -0.971 0.000 3.938 0.068 C7 #11 O1 #1 2.912 0.778 1.531 -0.753 -66.332 3.799 0.067 C7 #11 C1 #5 2.795 2.195 3.483 -1.288 0.000 3.961 0.068 C7 #11 C3 #7 3.288 0.196 0.650 -0.455 0.000 3.961 0.068 C7 #11 C4 #8 3.297 0.184 0.631 -0.447 24.171 3.961 0.068 C7 #11 C5 #9 3.298 0.183 0.629 -0.446 0.000 3.961 0.068 H1 #12 C3 #7 3.252 -0.033 0.036 -0.069 0.000 3.276 0.033 H1 #12 C5 #9 2.575 0.262 0.577 -0.315 0.000 3.276 0.033 H1 #12 C6 #10 3.497 -0.029 0.014 -0.043 10.485 3.276 0.033 H1 #12 C7 #11 3.459 -0.030 0.018 -0.048 32.928 3.299 0.033 H11 #13 O2 #2 2.656 0.216 0.519 -0.304 0.000 3.325 0.035 H11 #13 O4 #4 2.639 0.239 0.555 -0.316 0.000 3.325 0.035 H11 #13 C3 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H11 #13 C5 #9 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H11 #13 C7 #11 2.921 0.150 0.376 -0.226 0.000 3.633 0.027 H12 #14 O2 #2 3.374 -0.035 0.029 -0.064 0.000 3.325 0.035 H12 #14 O4 #4 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035 H12 #14 C3 #7 2.781 0.290 0.588 -0.299 0.000 3.599 0.028 H12 #14 C4 #8 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028 H12 #14 C5 #9 2.776 0.297 0.599 -0.302 0.000 3.599 0.028 H12 #14 C7 #11 3.867 -0.024 0.012 -0.036 0.000 3.633 0.027 H2 #15 C4 #8 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028 H2 #15 C6 #10 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028 H2 #15 C7 #11 3.274 -0.008 0.100 -0.108 0.000 3.633 0.027 H2 #15 H11 #13 2.453 0.070 0.219 -0.150 0.000 2.970 0.022 H2 #15 H12 #14 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H31 #16 O1 #1 2.512 0.498 0.932 -0.434 0.000 3.325 0.035 H31 #16 O4 #4 2.653 0.219 0.525 -0.306 0.000 3.325 0.035 H31 #16 C1 #5 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H31 #16 C5 #9 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H31 #16 C6 #10 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028 H31 #16 C7 #11 3.622 -0.027 0.029 -0.056 0.000 3.633 0.027 H31 #16 H2 #15 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H32 #17 O1 #1 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035 H32 #17 O4 #4 3.373 -0.035 0.029 -0.064 0.000 3.325 0.035 H32 #17 C1 #5 2.799 0.263 0.549 -0.287 0.000 3.599 0.028 H32 #17 C5 #9 2.932 0.120 0.332 -0.212 0.000 3.599 0.028 H32 #17 C6 #10 3.402 -0.024 0.057 -0.081 0.000 3.599 0.028 H32 #17 H12 #14 2.614 0.006 0.105 -0.099 0.000 2.970 0.022 H32 #17 H2 #15 2.424 0.089 0.250 -0.161 0.000 2.970 0.022 H4 #18 C1 #5 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028 H4 #18 C2 #6 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H4 #18 C6 #10 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H4 #18 H1 #12 2.278 0.088 0.246 -0.159 0.000 2.792 0.021 H4 #18 H31 #16 2.577 0.015 0.124 -0.109 0.000 2.970 0.022 H4 #18 H32 #17 2.369 0.135 0.322 -0.187 0.000 2.970 0.022 H51 #19 O1 #1 2.554 0.396 0.786 -0.390 0.000 3.325 0.035 H51 #19 O2 #2 2.644 0.232 0.544 -0.312 0.000 3.325 0.035 H51 #19 C1 #5 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H51 #19 C2 #6 3.857 -0.024 0.011 -0.036 0.000 3.599 0.028 H51 #19 C3 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H51 #19 C7 #11 3.640 -0.027 0.027 -0.054 0.000 3.633 0.027 H51 #19 H1 #12 2.286 0.082 0.237 -0.155 0.000 2.792 0.021 H51 #19 H4 #18 2.585 0.013 0.120 -0.107 0.000 2.970 0.022 H52 #20 O1 #1 3.334 -0.035 0.034 -0.069 0.000 3.325 0.035 H52 #20 O2 #2 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035 H52 #20 C1 #5 2.793 0.271 0.561 -0.290 0.000 3.599 0.028 H52 #20 C2 #6 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028 H52 #20 C3 #7 2.931 0.121 0.334 -0.213 0.000 3.599 0.028 H52 #20 H12 #14 2.603 0.008 0.110 -0.102 0.000 2.970 0.022 H52 #20 H32 #17 2.901 -0.021 0.029 -0.050 0.000 2.970 0.022 H52 #20 H4 #18 2.377 0.127 0.310 -0.183 0.000 2.970 0.022 H6 #21 C2 #6 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028 H6 #21 C4 #8 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028 H6 #21 C7 #11 3.271 -0.007 0.102 -0.109 0.000 3.633 0.027 H6 #21 H11 #13 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H6 #21 H12 #14 2.516 0.037 0.164 -0.127 0.000 2.970 0.022 H6 #21 H51 #19 2.483 0.052 0.191 -0.138 0.000 2.970 0.022 H6 #21 H52 #20 2.431 0.084 0.242 -0.158 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TETRATHIAFULVALENE BENZO(1,2-C.4,5-C')BIS(1,2,5)THIADIAZOLE 981051407 New Structure Name/Conformational Index: CIYNUT RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 0 PI electrons PI PAIR ON O OR S 14 SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI O1 #2 O=CR N1 #3 N5A N2 #4 N5A C1 #5 C5B C2 #6 C5B C3 #7 C=OR C3B #8 C=OR C2B #9 C5B O1B #10 O=CR C1B #11 C5B N1B #12 N5A N2B #13 N5A S1B #14 STHI OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 O1 #2 7 N1 #3 65 N2 #4 65 C1 #5 64 C2 #6 64 C3 #7 3 C3B #8 3 C2B #9 64 O1B #10 7 C1B #11 64 N1B #12 65 N2B #13 65 S1B #14 44 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C3B #8 0.000 C2B #9 0.000 O1B #10 0.000 C1B #11 0.000 N1B #12 0.000 N2B #13 0.000 S1B #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.441 O1 #2 -0.570 N1 #3 -0.510 N2 #4 -0.510 C1 #5 0.203 C2 #6 0.203 C3 #7 0.742 C3B #8 0.742 C2B #9 0.203 O1B #10 -0.570 C1B #11 0.203 N1B #12 -0.510 N2B #13 -0.510 S1B #14 0.441 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 68.95129 Bond Stretching 2.57407 Angle Bending 2.03406 Out-of-Plane Bending 0.00000 Stretch-Bend -0.98312 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 21.98447 vdW Attraction -13.44573 Net vdW 8.53875 Electrostatic 56.78753 RMS gradient = 2.13E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #3 44 65 0 1.669 1.684 -0.015 0.059 3.374 S1 #1 N2 #4 44 65 0 1.669 1.684 -0.015 0.059 3.374 O1 #2 C3 #7 7 3 0 1.226 1.222 0.004 0.016 12.950 N1 #3 C2 #6 65 64 0 1.340 1.335 0.005 0.018 8.258 N2 #4 C1 #5 65 64 0 1.340 1.335 0.005 0.017 8.258 C1 #5 C2 #6 64 64 0 1.448 1.418 0.030 0.261 4.313 C1 #5 C3 #7 64 3 1 1.466 1.431 0.035 0.429 5.288 C2 #6 C3B #8 64 3 1 1.466 1.431 0.035 0.428 5.288 C3 #7 C2B #9 3 64 1 1.466 1.431 0.035 0.428 5.288 C3B #8 O1B #10 3 7 0 1.226 1.222 0.004 0.016 12.950 C3B #8 C1B #11 3 64 1 1.466 1.431 0.035 0.429 5.288 C2B #9 C1B #11 64 64 0 1.448 1.418 0.030 0.261 4.313 C2B #9 N1B #12 64 65 0 1.340 1.335 0.005 0.018 8.258 C1B #11 N2B #13 64 65 0 1.340 1.335 0.005 0.017 8.258 N1B #12 S1B #14 65 44 0 1.669 1.684 -0.015 0.059 3.374 N2B #13 S1B #14 65 44 0 1.669 1.684 -0.015 0.059 3.374 TOTAL BOND STRAIN ENERGY = 2.5741 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 99.901 101.147 -1.246 0.053 1.530 S1 N1 #3 C2 44 65 64 0 105.666 103.829 1.837 0.104 1.430 S1 N2 #4 C1 44 65 64 0 105.667 103.829 1.838 0.105 1.430 N2 C1 #5 C2 65 64 64 0 114.383 113.570 0.813 0.013 0.916 N2 C1 #5 C3 65 64 3 1 121.728 120.954 0.774 0.013 0.973 C2 C1 #5 C3 64 64 3 1 123.889 128.286 -4.397 0.338 0.774 N1 C2 #6 C1 65 64 64 0 114.384 113.570 0.814 0.013 0.916 N1 C2 #6 C3B 65 64 3 1 121.729 120.954 0.775 0.013 0.973 C1 C2 #6 C3B 64 64 3 1 123.887 128.286 -4.399 0.338 0.774 O1 C3 #7 C1 7 3 64 1 123.887 124.133 -0.246 0.001 1.071 O1 C3 #7 C2B 7 3 64 1 123.889 124.133 -0.244 0.001 1.071 C1 C3 #7 C2B 64 3 64 2 112.224 113.280 -1.056 0.024 0.989 C2 C3B #8 O1B 64 3 7 1 123.889 124.133 -0.244 0.001 1.071 C2 C3B #8 C1B 64 3 64 2 112.224 113.280 -1.056 0.024 0.989 O1B C3B #8 C1B 7 3 64 1 123.887 124.133 -0.246 0.001 1.071 C3 C2B #9 C1B 3 64 64 1 123.887 128.286 -4.399 0.338 0.774 C3 C2B #9 N1B 3 64 65 1 121.729 120.954 0.775 0.013 0.973 C1B C2B #9 N1B 64 64 65 0 114.384 113.570 0.814 0.013 0.916 C3B C1B #11 C2B 3 64 64 1 123.889 128.286 -4.397 0.338 0.774 C3B C1B #11 N2B 3 64 65 1 121.728 120.954 0.774 0.013 0.973 C2B C1B #11 N2B 64 64 65 0 114.383 113.570 0.813 0.013 0.916 C2B N1B #12 S1B 64 65 44 0 105.666 103.829 1.837 0.104 1.430 C1B N2B #13 S1B 64 65 44 0 105.667 103.829 1.838 0.105 1.430 N1B S1B #14 N2B 65 44 65 0 99.901 101.147 -1.246 0.053 1.530 TOTAL ANGLE STRAIN ENERGY = 2.0341 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 99.901 -1.246 -0.015 0.014 0.300 N2 S1 #1 N1 65 44 65 0 99.901 -1.246 -0.015 0.014 0.300 S1 N1 #3 C2 44 65 64 0 105.666 1.837 -0.015 -0.058 0.816 C2 N1 #3 S1 64 65 44 0 105.666 1.837 0.005 0.014 0.543 S1 N2 #4 C1 44 65 64 0 105.667 1.838 -0.015 -0.058 0.816 C1 N2 #4 S1 64 65 44 0 105.667 1.838 0.005 0.014 0.543 N2 C1 #5 C2 65 64 64 0 114.383 0.813 0.005 0.004 0.403 C2 C1 #5 N2 64 64 65 0 114.383 0.813 0.030 0.005 0.079 N2 C1 #5 C3 65 64 3 1 121.728 0.774 0.005 0.003 0.300 C3 C1 #5 N2 3 64 65 1 121.728 0.774 0.035 0.020 0.300 C2 C1 #5 C3 64 64 3 1 123.889 -4.397 0.030 -0.099 0.300 C3 C1 #5 C2 3 64 64 1 123.889 -4.397 0.035 -0.115 0.300 N1 C2 #6 C1 65 64 64 0 114.384 0.814 0.005 0.005 0.403 C1 C2 #6 N1 64 64 65 0 114.384 0.814 0.030 0.005 0.079 N1 C2 #6 C3B 65 64 3 1 121.729 0.775 0.005 0.003 0.300 C3B C2 #6 N1 3 64 65 1 121.729 0.775 0.035 0.020 0.300 C1 C2 #6 C3B 64 64 3 1 123.887 -4.399 0.030 -0.099 0.300 C3B C2 #6 C1 3 64 64 1 123.887 -4.399 0.035 -0.115 0.300 O1 C3 #7 C1 7 3 64 2 123.887 -0.246 0.004 -0.001 0.300 C1 C3 #7 O1 64 3 7 2 123.887 -0.246 0.035 -0.006 0.300 O1 C3 #7 C2B 7 3 64 2 123.889 -0.244 0.004 -0.001 0.300 C2B C3 #7 O1 64 3 7 2 123.889 -0.244 0.035 -0.006 0.300 C1 C3 #7 C2B 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300 C2B C3 #7 C1 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300 C2 C3B #8 O1B 64 3 7 2 123.889 -0.244 0.035 -0.006 0.300 O1B C3B #8 C2 7 3 64 2 123.889 -0.244 0.004 -0.001 0.300 C2 C3B #8 C1B 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300 C1B C3B #8 C2 64 3 64 3 112.224 -1.056 0.035 -0.028 0.300 O1B C3B #8 C1B 7 3 64 2 123.887 -0.246 0.004 -0.001 0.300 C1B C3B #8 O1B 64 3 7 2 123.887 -0.246 0.035 -0.006 0.300 C3 C2B #9 C1B 3 64 64 1 123.887 -4.399 0.035 -0.115 0.300 C1B C2B #9 C3 64 64 3 1 123.887 -4.399 0.030 -0.099 0.300 C3 C2B #9 N1B 3 64 65 1 121.729 0.775 0.035 0.020 0.300 N1B C2B #9 C3 65 64 3 1 121.729 0.775 0.005 0.003 0.300 C1B C2B #9 N1B 64 64 65 0 114.384 0.814 0.030 0.005 0.079 N1B C2B #9 C1B 65 64 64 0 114.384 0.814 0.005 0.005 0.403 C3B C1B #11 C2B 3 64 64 1 123.889 -4.397 0.035 -0.115 0.300 C2B C1B #11 C3B 64 64 3 1 123.889 -4.397 0.030 -0.099 0.300 C3B C1B #11 N2B 3 64 65 1 121.728 0.774 0.035 0.020 0.300 N2B C1B #11 C3B 65 64 3 1 121.728 0.774 0.005 0.003 0.300 C2B C1B #11 N2B 64 64 65 0 114.383 0.813 0.030 0.005 0.079 N2B C1B #11 C2B 65 64 64 0 114.383 0.813 0.005 0.004 0.403 C2B N1B #12 S1B 64 65 44 0 105.666 1.837 0.005 0.014 0.543 S1B N1B #12 C2B 44 65 64 0 105.666 1.837 -0.015 -0.058 0.816 C1B N2B #13 S1B 64 65 44 0 105.667 1.838 0.005 0.014 0.543 S1B N2B #13 C1B 44 65 64 0 105.667 1.838 -0.015 -0.058 0.816 N1B S1B #14 N2B 65 44 65 0 99.901 -1.246 -0.015 0.014 0.300 N2B S1B #14 N1B 65 44 65 0 99.901 -1.246 -0.015 0.014 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9831 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C1 C2 C3 #7 65 64 64 3 0.000 0.000 0.040 N2 C1 C3 C2 #6 65 64 3 64 0.000 0.000 0.040 C2 C1 C3 N2 #4 64 64 3 65 0.000 0.000 0.040 N1 C2 C1 C3B #8 65 64 64 3 0.000 0.000 0.040 N1 C2 C3B C1 #5 65 64 3 64 0.000 0.000 0.040 C1 C2 C3B N1 #3 64 64 3 65 0.000 0.000 0.040 O1 C3 C1 C2B #9 7 3 64 64 0.000 0.000 0.130 O1 C3 C2B C1 #5 7 3 64 64 0.000 0.000 0.130 C1 C3 C2B O1 #2 64 3 64 7 0.000 0.000 0.130 C2 C3B O1B C1B #11 64 3 7 64 0.000 0.000 0.130 C2 C3B C1B O1B #10 64 3 64 7 0.000 0.000 0.130 O1B C3B C1B C2 #6 7 3 64 64 0.000 0.000 0.130 C3 C2B C1B N1B #12 3 64 64 65 0.000 0.000 0.040 C3 C2B N1B C1B #11 3 64 65 64 0.000 0.000 0.040 C1B C2B N1B C3 #7 64 64 65 3 0.000 0.000 0.040 C3B C1B C2B N2B #13 3 64 64 65 0.000 0.000 0.040 C3B C1B N2B C2B #9 3 64 65 64 0.000 0.000 0.040 C2B C1B N2B C3B #8 64 64 65 3 0.000 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #3 C2 #6 C1 44 65 64 64 0 0.000 0.000 0.000 7.000 0.000 S1 N1 #3 C2 #6 C3B 44 65 64 3 0 179.998 0.000 0.000 7.000 0.000 S1 N2 #4 C1 #5 C2 44 65 64 64 0 0.003 0.000 0.000 7.000 0.000 S1 N2 #4 C1 #5 C3 44 65 64 3 0 -179.998 0.000 0.000 7.000 0.000 O1 C3 #7 C1 #5 N2 7 3 64 65 1 -0.002 0.000 0.000 2.500 0.000 O1 C3 #7 C1 #5 C2 7 3 64 64 1 179.997 0.000 0.000 2.500 0.000 O1 C3 #7 C2B #9 C1B 7 3 64 64 1 -179.997 0.000 0.000 2.500 0.000 O1 C3 #7 C2B #9 N1B 7 3 64 65 1 0.000 0.000 0.000 2.500 0.000 N1 S1 #1 N2 #4 C1 65 44 65 64 0 -0.003 0.000 0.000 7.000 0.000 N1 C2 #6 C1 #5 N2 65 64 64 65 0 -0.002 0.000 0.000 7.000 0.000 N1 C2 #6 C1 #5 C3 65 64 64 3 0 179.999 0.000 0.000 7.000 0.000 N1 C2 #6 C3B #8 O1B 65 64 3 7 1 0.000 0.000 0.000 2.500 0.000 N1 C2 #6 C3B #8 C1B 65 64 3 64 1 -179.999 0.000 0.000 2.500 0.000 N2 S1 #1 N1 #3 C2 65 44 65 64 0 0.002 0.000 0.000 7.000 0.000 N2 C1 #5 C2 #6 C3B 65 64 64 3 0 -180.000 0.000 0.000 7.000 0.000 N2 C1 #5 C3 #7 C2B 65 64 3 64 1 180.000 0.000 0.000 2.500 0.000 C1 C2 #6 C3B #8 O1B 64 64 3 7 1 179.997 0.000 0.000 2.500 0.000 C1 C2 #6 C3B #8 C1B 64 64 3 64 1 -0.001 0.000 0.000 2.500 0.000 C1 C3 #7 C2B #9 C1B 64 3 64 64 1 0.001 0.000 0.000 2.500 0.000 C1 C3 #7 C2B #9 N1B 64 3 64 65 1 179.999 0.000 0.000 2.500 0.000 C2 C1 #5 C3 #7 C2B 64 64 3 64 1 -0.001 0.000 0.000 2.500 0.000 C2 C3B #8 C1B #11 C2B 64 3 64 64 1 0.001 0.000 0.000 2.500 0.000 C2 C3B #8 C1B #11 N2B 64 3 64 65 1 -180.000 0.000 0.000 2.500 0.000 C3 C1 #5 C2 #6 C3B 3 64 64 3 0 0.002 0.000 0.000 7.000 0.000 C3 C2B #9 C1B #11 C3B 3 64 64 3 0 -0.002 0.000 0.000 7.000 0.000 C3 C2B #9 C1B #11 N2B 3 64 64 65 0 180.000 0.000 0.000 7.000 0.000 C3 C2B #9 N1B #12 S1B 3 64 65 44 0 -179.998 0.000 0.000 7.000 0.000 C3B C1B #11 C2B #9 N1B 3 64 64 65 0 -179.999 0.000 0.000 7.000 0.000 C3B C1B #11 N2B #13 S1B 3 64 65 44 0 179.998 0.000 0.000 7.000 0.000 C2B C1B #11 C3B #8 O1B 64 64 3 7 1 -179.997 0.000 0.000 2.500 0.000 C2B C1B #11 N2B #13 S1B 64 64 65 44 0 -0.003 0.000 0.000 7.000 0.000 C2B N1B #12 S1B #14 N2B 64 65 44 65 0 -0.002 0.000 0.000 7.000 0.000 O1B C3B #8 C1B #11 N2B 7 3 64 65 1 0.002 0.000 0.000 2.500 0.000 C1B C2B #9 N1B #12 S1B 64 64 65 44 0 0.000 0.000 0.000 7.000 0.000 C1B N2B #13 S1B #14 N1B 64 65 44 65 0 0.003 0.000 0.000 7.000 0.000 N1B C2B #9 C1B #11 N2B 65 64 64 65 0 0.002 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 65.326 8.539 21.984 -13.446 56.788 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113 N2 #4 O1 #2 2.857 0.777 1.547 -0.770 24.881 3.717 0.070 C2 #6 O1 #2 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061 C3 #7 S1 #1 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129 C3 #7 N1 #3 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070 C3B #8 S1 #1 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129 C3B #8 O1 #2 4.309 -0.043 0.012 -0.055 -32.223 3.776 0.066 C3B #8 N2 #4 3.726 -0.060 0.140 -0.200 -24.933 3.938 0.070 C3B #8 C3 #7 3.082 0.685 1.401 -0.715 43.775 3.984 0.068 C2B #9 S1 #1 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134 C2B #9 N1 #3 4.167 -0.066 0.048 -0.114 -8.137 4.055 0.068 C2B #9 N2 #4 3.696 -0.032 0.217 -0.249 -6.870 4.055 0.068 C2B #9 C2 #6 2.832 3.481 5.185 -1.704 3.555 4.193 0.068 O1B #10 S1 #1 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113 O1B #10 N1 #3 2.857 0.777 1.547 -0.769 24.881 3.717 0.070 O1B #10 C1 #5 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061 O1B #10 C3 #7 4.309 -0.043 0.012 -0.055 -32.223 3.776 0.066 O1B #10 C2B #9 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061 C1B #11 S1 #1 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134 C1B #11 O1 #2 3.697 -0.051 0.126 -0.177 -7.683 3.916 0.061 C1B #11 N1 #3 3.696 -0.032 0.217 -0.248 -6.870 4.055 0.068 C1B #11 N2 #4 4.166 -0.066 0.048 -0.114 -8.138 4.055 0.068 C1B #11 C1 #5 2.832 3.482 5.186 -1.704 3.555 4.193 0.068 N1B #12 O1 #2 2.857 0.777 1.547 -0.769 24.881 3.717 0.070 N1B #12 C1 #5 3.696 -0.032 0.217 -0.248 -6.870 4.055 0.068 N1B #12 C2 #6 4.167 -0.066 0.048 -0.114 -8.137 4.055 0.068 N1B #12 C3B #8 3.726 -0.060 0.140 -0.200 -24.932 3.938 0.070 N2B #13 C1 #5 4.166 -0.066 0.048 -0.114 -8.138 4.055 0.068 N2B #13 C2 #6 3.696 -0.032 0.217 -0.249 -6.870 4.055 0.068 N2B #13 C3 #7 3.726 -0.060 0.140 -0.200 -24.933 3.938 0.070 N2B #13 O1B #10 2.857 0.777 1.547 -0.770 24.881 3.717 0.070 S1B #14 O1 #2 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113 S1B #14 C1 #5 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134 S1B #14 C2 #6 4.783 -0.098 0.032 -0.130 6.150 4.286 0.134 S1B #14 C3 #7 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129 S1B #14 C3B #8 3.835 -0.065 0.402 -0.467 20.998 4.198 0.129 S1B #14 O1B #10 4.471 -0.086 0.030 -0.116 -18.481 4.040 0.113 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,7-DIMETHYL-1-OXO-1,2-THIAZINO(2,3-C)-1',3'-PERHYDRO-OXAZI 981051407 New Structure Name/Conformational Index: CIZFIA RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 2 PI PAIR ON SP2-N 5 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O O8 #2 OC=O O12 #3 O=S O13 #4 O=CN N6 #5 NC=O C2 #6 CR C3 #7 C=C C4 #8 C=C C5 #9 CR C7 #10 C=ON C9 #11 CR C10 #12 CR C11 #13 CR C14 #14 CR H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H9 #19 HC H101 #20 HC H102 #21 HC H111 #22 HC H112 #23 HC H113 #24 HC H141 #25 HC H142 #26 HC H143 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 O8 #2 6 O12 #3 7 O13 #4 7 N6 #5 10 C2 #6 1 C3 #7 2 C4 #8 2 C5 #9 1 C7 #10 3 C9 #11 1 C10 #12 1 C11 #13 1 C14 #14 1 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H9 #19 5 H101 #20 5 H102 #21 5 H111 #22 5 H112 #23 5 H113 #24 5 H141 #25 5 H142 #26 5 H143 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O8 #2 0.000 O12 #3 0.000 O13 #4 0.000 N6 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C7 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H9 #19 0.000 H101 #20 0.000 H102 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000 H141 #25 0.000 H142 #26 0.000 H143 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.360 O8 #2 -0.430 O12 #3 -0.500 O13 #4 -0.570 N6 #5 -0.413 C2 #6 0.332 C3 #7 -0.288 C4 #8 -0.288 C5 #9 0.438 C7 #10 0.780 C9 #11 0.280 C10 #12 0.000 C11 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.150 H4 #17 0.150 H5 #18 0.000 H9 #19 0.000 H101 #20 0.000 H102 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000 H141 #25 0.000 H142 #26 0.000 H143 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -18.99670 Bond Stretching 1.83546 Angle Bending 7.79904 Out-of-Plane Bending -0.14460 Stretch-Bend -0.12799 Bond Torsion Rotatable Bonds -2.85773 Ring Bonds 9.36180 Total Torsion 6.50407 Nonbonded vdW Repulsion 49.00565 vdW Attraction -28.74973 Net vdW 20.25592 Electrostatic -55.11860 RMS gradient = 2.49E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O12 #3 17 7 0 1.504 1.500 0.004 0.009 8.770 S1 #1 N6 #5 17 10 0 1.688 1.661 0.027 0.200 3.930 S1 #1 C2 #6 17 1 0 1.851 1.813 0.038 0.278 2.841 O8 #2 C7 #10 6 3 0 1.367 1.355 0.012 0.056 5.801 O8 #2 C9 #11 6 1 0 1.435 1.418 0.017 0.105 5.047 O13 #4 C7 #10 7 3 0 1.229 1.222 0.007 0.045 12.950 N6 #5 C5 #9 10 1 0 1.454 1.436 0.018 0.106 4.664 N6 #5 C7 #10 10 3 0 1.385 1.369 0.016 0.101 5.829 C2 #6 C3 #7 1 2 0 1.510 1.482 0.028 0.241 4.539 C2 #6 C11 #13 1 1 0 1.524 1.508 0.016 0.075 4.258 C2 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #7 C4 #8 2 2 0 1.345 1.333 0.012 0.092 9.505 C3 #7 H3 #16 2 5 0 1.088 1.083 0.005 0.009 5.170 C4 #8 C5 #9 2 1 0 1.516 1.482 0.034 0.348 4.539 C4 #8 H4 #17 2 5 0 1.089 1.083 0.006 0.012 5.170 C5 #9 C10 #12 1 1 0 1.520 1.508 0.012 0.045 4.258 C5 #9 H5 #18 1 5 0 1.098 1.093 0.005 0.008 4.766 C9 #11 C10 #12 1 1 0 1.512 1.508 0.004 0.006 4.258 C9 #11 C14 #14 1 1 0 1.522 1.508 0.014 0.061 4.258 C9 #11 H9 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #12 H101 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #12 H102 #21 1 5 0 1.099 1.093 0.006 0.011 4.766 C11 #13 H111 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #13 H112 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #13 H113 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C14 #14 H141 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C14 #14 H142 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C14 #14 H143 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.8355 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O12 S1 #1 N6 7 17 10 0 109.063 110.549 -1.486 0.075 1.525 O12 S1 #1 C2 7 17 1 0 105.227 107.104 -1.877 0.110 1.408 N6 S1 #1 C2 10 17 1 0 95.222 94.839 0.383 0.005 1.547 C7 O8 #2 C9 3 6 1 0 121.366 108.055 13.311 3.252 0.923 S1 N6 #5 C5 17 10 1 0 119.980 122.388 -2.408 0.131 1.014 S1 N6 #5 C7 17 10 3 0 114.609 116.612 -2.003 0.101 1.132 C5 N6 #5 C7 1 10 3 0 123.945 119.600 4.345 0.329 0.821 S1 C2 #6 C3 17 1 2 0 112.033 109.434 2.599 0.157 1.077 S1 C2 #6 C11 17 1 1 0 110.042 108.578 1.464 0.051 1.089 S1 C2 #6 H2 17 1 5 0 105.008 107.944 -2.936 0.122 0.634 C3 C2 #6 C11 2 1 1 0 111.756 109.445 2.311 0.085 0.736 C3 C2 #6 H2 2 1 5 0 108.624 110.292 -1.668 0.039 0.632 C11 C2 #6 H2 1 1 5 0 109.112 110.549 -1.437 0.029 0.636 C2 C3 #7 C4 1 2 2 0 125.145 122.141 3.004 0.130 0.672 C2 C3 #7 H3 1 2 5 0 115.932 120.108 -4.176 0.175 0.446 C4 C3 #7 H3 2 2 5 0 118.874 121.004 -2.130 0.054 0.535 C3 C4 #8 C5 2 2 1 0 125.730 122.141 3.589 0.185 0.672 C3 C4 #8 H4 2 2 5 0 118.119 121.004 -2.885 0.100 0.535 C5 C4 #8 H4 1 2 5 0 116.149 120.108 -3.959 0.158 0.446 N6 C5 #9 C4 10 1 2 0 110.777 107.963 2.814 0.197 1.160 N6 C5 #9 C10 10 1 1 0 110.914 109.960 0.954 0.021 1.050 N6 C5 #9 H5 10 1 5 0 107.535 107.646 -0.111 0.000 0.740 C4 C5 #9 C10 2 1 1 0 109.378 109.445 -0.067 0.000 0.736 C4 C5 #9 H5 2 1 5 0 108.813 110.292 -1.479 0.031 0.632 C10 C5 #9 H5 1 1 5 0 109.372 110.549 -1.177 0.019 0.636 O8 C7 #10 O13 6 3 7 0 118.707 124.425 -5.718 0.861 1.155 O8 C7 #10 N6 6 3 10 0 117.037 112.187 4.850 0.700 1.405 O13 C7 #10 N6 7 3 10 0 124.206 127.152 -2.946 0.176 0.907 O8 C9 #11 C10 6 1 1 0 109.569 108.133 1.436 0.044 0.992 O8 C9 #11 C14 6 1 1 0 107.623 108.133 -0.510 0.006 0.992 O8 C9 #11 H9 6 1 5 0 107.992 108.577 -0.585 0.006 0.781 C10 C9 #11 C14 1 1 1 0 111.431 109.608 1.823 0.061 0.851 C10 C9 #11 H9 1 1 5 0 111.391 110.549 0.842 0.010 0.636 C14 C9 #11 H9 1 1 5 0 108.700 110.549 -1.849 0.048 0.636 C5 C10 #12 C9 1 1 1 0 106.742 109.608 -2.866 0.156 0.851 C5 C10 #12 H101 1 1 5 0 111.001 110.549 0.452 0.003 0.636 C5 C10 #12 H102 1 1 5 0 110.184 110.549 -0.365 0.002 0.636 C9 C10 #12 H101 1 1 5 0 111.104 110.549 0.555 0.004 0.636 C9 C10 #12 H102 1 1 5 0 109.961 110.549 -0.588 0.005 0.636 H101 C10 #12 H102 5 1 5 0 107.863 108.836 -0.973 0.011 0.516 C2 C11 #13 H111 1 1 5 0 111.946 110.549 1.397 0.027 0.636 C2 C11 #13 H112 1 1 5 0 110.826 110.549 0.277 0.001 0.636 C2 C11 #13 H113 1 1 5 0 110.977 110.549 0.428 0.003 0.636 H111 C11 #13 H112 5 1 5 0 107.693 108.836 -1.143 0.015 0.516 H111 C11 #13 H113 5 1 5 0 107.513 108.836 -1.323 0.020 0.516 H112 C11 #13 H113 5 1 5 0 107.700 108.836 -1.136 0.015 0.516 C9 C14 #14 H141 1 1 5 0 111.330 110.549 0.781 0.008 0.636 C9 C14 #14 H142 1 1 5 0 110.359 110.549 -0.190 0.001 0.636 C9 C14 #14 H143 1 1 5 0 111.047 110.549 0.498 0.003 0.636 H141 C14 #14 H142 5 1 5 0 108.586 108.836 -0.250 0.001 0.516 H141 C14 #14 H143 5 1 5 0 108.760 108.836 -0.076 0.000 0.516 H142 C14 #14 H143 5 1 5 0 106.609 108.836 -2.227 0.057 0.516 TOTAL ANGLE STRAIN ENERGY = 7.7990 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O12 S1 #1 N6 7 17 10 0 109.063 -1.486 0.004 -0.004 0.300 N6 S1 #1 O12 10 17 7 0 109.063 -1.486 0.027 -0.031 0.300 O12 S1 #1 C2 7 17 1 0 105.227 -1.877 0.004 -0.005 0.300 C2 S1 #1 O12 1 17 7 0 105.227 -1.877 0.038 -0.054 0.300 N6 S1 #1 C2 10 17 1 0 95.222 0.383 0.027 0.008 0.300 C2 S1 #1 N6 1 17 10 0 95.222 0.383 0.038 0.011 0.300 C7 O8 #2 C9 3 6 1 0 121.366 13.311 0.012 0.099 0.252 C9 O8 #2 C7 1 6 3 0 121.366 13.311 0.017 -0.089 -0.153 S1 N6 #5 C5 17 10 1 0 119.980 -2.408 0.027 -0.083 0.500 C5 N6 #5 S1 1 10 17 0 119.980 -2.408 0.018 -0.033 0.300 S1 N6 #5 C7 17 10 3 0 114.609 -2.003 0.027 -0.069 0.500 C7 N6 #5 S1 3 10 17 0 114.609 -2.003 0.016 -0.024 0.300 C5 N6 #5 C7 1 10 3 0 123.945 4.345 0.018 -0.004 -0.021 C7 N6 #5 C5 3 10 1 0 123.945 4.345 0.016 0.058 0.340 S1 C2 #6 C3 17 1 2 0 112.033 2.599 0.038 0.125 0.500 C3 C2 #6 S1 2 1 17 0 112.033 2.599 0.028 0.055 0.300 S1 C2 #6 C11 17 1 1 0 110.042 1.464 0.038 0.070 0.500 C11 C2 #6 S1 1 1 17 0 110.042 1.464 0.016 0.018 0.300 S1 C2 #6 H2 17 1 5 0 105.008 -2.936 0.038 -0.099 0.350 H2 C2 #6 S1 5 1 17 0 105.008 -2.936 0.003 -0.001 0.050 C3 C2 #6 C11 2 1 1 0 111.756 2.311 0.028 0.032 0.197 C11 C2 #6 C3 1 1 2 0 111.756 2.311 0.016 0.013 0.136 C3 C2 #6 H2 2 1 5 0 108.624 -1.668 0.028 -0.027 0.234 H2 C2 #6 C3 5 1 2 0 108.624 -1.668 0.003 -0.001 0.088 C11 C2 #6 H2 1 1 5 0 109.112 -1.437 0.016 -0.013 0.227 H2 C2 #6 C11 5 1 1 0 109.112 -1.437 0.003 -0.001 0.070 C2 C3 #7 C4 1 2 2 0 125.145 3.004 0.028 0.043 0.203 C4 C3 #7 C2 2 2 1 0 125.145 3.004 0.012 0.018 0.207 C2 C3 #7 H3 1 2 5 0 115.932 -4.176 0.028 -0.063 0.215 H3 C3 #7 C2 5 2 1 0 115.932 -4.176 0.005 -0.007 0.128 C4 C3 #7 H3 2 2 5 0 118.874 -2.130 0.012 -0.013 0.207 H3 C3 #7 C4 5 2 2 0 118.874 -2.130 0.005 -0.004 0.157 C3 C4 #8 C5 2 2 1 0 125.730 3.589 0.012 0.022 0.207 C5 C4 #8 C3 1 2 2 0 125.730 3.589 0.034 0.062 0.203 C3 C4 #8 H4 2 2 5 0 118.119 -2.885 0.012 -0.018 0.207 H4 C4 #8 C3 5 2 2 0 118.119 -2.885 0.006 -0.007 0.157 C5 C4 #8 H4 1 2 5 0 116.149 -3.959 0.034 -0.072 0.215 H4 C4 #8 C5 5 2 1 0 116.149 -3.959 0.006 -0.007 0.128 N6 C5 #9 C4 10 1 2 0 110.777 2.814 0.018 0.038 0.300 C4 C5 #9 N6 2 1 10 0 110.777 2.814 0.034 0.072 0.300 N6 C5 #9 C10 10 1 1 0 110.914 0.954 0.018 0.015 0.338 C10 C5 #9 N6 1 1 10 0 110.914 0.954 0.012 0.006 0.187 N6 C5 #9 H5 10 1 5 0 107.535 -0.111 0.018 -0.001 0.261 H5 C5 #9 N6 5 1 10 0 107.535 -0.111 0.005 0.000 0.043 C4 C5 #9 C10 2 1 1 0 109.378 -0.067 0.034 -0.001 0.197 C10 C5 #9 C4 1 1 2 0 109.378 -0.067 0.012 0.000 0.136 C4 C5 #9 H5 2 1 5 0 108.813 -1.479 0.034 -0.029 0.234 H5 C5 #9 C4 5 1 2 0 108.813 -1.479 0.005 -0.002 0.088 C10 C5 #9 H5 1 1 5 0 109.372 -1.177 0.012 -0.008 0.227 H5 C5 #9 C10 5 1 1 0 109.372 -1.177 0.005 -0.001 0.070 O8 C7 #10 O13 6 3 7 0 118.707 -5.718 0.012 -0.083 0.494 O13 C7 #10 O8 7 3 6 0 118.707 -5.718 0.007 -0.058 0.578 O8 C7 #10 N6 6 3 10 0 117.037 4.850 0.012 0.043 0.300 N6 C7 #10 O8 10 3 6 0 117.037 4.850 0.016 0.058 0.300 O13 C7 #10 N6 7 3 10 0 124.206 -2.946 0.007 -0.040 0.771 N6 C7 #10 O13 10 3 7 0 124.206 -2.946 0.016 -0.041 0.353 O8 C9 #11 C10 6 1 1 0 109.569 1.436 0.017 0.026 0.417 C10 C9 #11 O8 1 1 6 0 109.569 1.436 0.004 0.003 0.173 O8 C9 #11 C14 6 1 1 0 107.623 -0.510 0.017 -0.009 0.417 C14 C9 #11 O8 1 1 6 0 107.623 -0.510 0.014 -0.003 0.173 O8 C9 #11 H9 6 1 5 0 107.992 -0.585 0.017 -0.011 0.436 H9 C9 #11 O8 5 1 6 0 107.992 -0.585 0.004 0.000 0.013 C10 C9 #11 C14 1 1 1 0 111.431 1.823 0.004 0.004 0.206 C14 C9 #11 C10 1 1 1 0 111.431 1.823 0.014 0.013 0.206 C10 C9 #11 H9 1 1 5 0 111.391 0.842 0.004 0.002 0.227 H9 C9 #11 C10 5 1 1 0 111.391 0.842 0.004 0.001 0.070 C14 C9 #11 H9 1 1 5 0 108.700 -1.849 0.014 -0.015 0.227 H9 C9 #11 C14 5 1 1 0 108.700 -1.849 0.004 -0.001 0.070 C5 C10 #12 C9 1 1 1 0 106.742 -2.866 0.012 -0.018 0.206 C9 C10 #12 C5 1 1 1 0 106.742 -2.866 0.004 -0.006 0.206 C5 C10 #12 H101 1 1 5 0 111.001 0.452 0.012 0.003 0.227 H101 C10 #12 C5 5 1 1 0 111.001 0.452 0.003 0.000 0.070 C5 C10 #12 H102 1 1 5 0 110.184 -0.365 0.012 -0.003 0.227 H102 C10 #12 C5 5 1 1 0 110.184 -0.365 0.006 0.000 0.070 C9 C10 #12 H101 1 1 5 0 111.104 0.555 0.004 0.001 0.227 H101 C10 #12 C9 5 1 1 0 111.104 0.555 0.003 0.000 0.070 C9 C10 #12 H102 1 1 5 0 109.961 -0.588 0.004 -0.001 0.227 H102 C10 #12 C9 5 1 1 0 109.961 -0.588 0.006 -0.001 0.070 H101 C10 #12 H102 5 1 5 0 107.863 -0.973 0.003 -0.001 0.115 H102 C10 #12 H101 5 1 5 0 107.863 -0.973 0.006 -0.002 0.115 C2 C11 #13 H111 1 1 5 0 111.946 1.397 0.016 0.013 0.227 H111 C11 #13 C2 5 1 1 0 111.946 1.397 0.003 0.001 0.070 C2 C11 #13 H112 1 1 5 0 110.826 0.277 0.016 0.003 0.227 H112 C11 #13 C2 5 1 1 0 110.826 0.277 0.003 0.000 0.070 C2 C11 #13 H113 1 1 5 0 110.977 0.428 0.016 0.004 0.227 H113 C11 #13 C2 5 1 1 0 110.977 0.428 0.003 0.000 0.070 H111 C11 #13 H112 5 1 5 0 107.693 -1.143 0.003 -0.001 0.115 H112 C11 #13 H111 5 1 5 0 107.693 -1.143 0.003 -0.001 0.115 H111 C11 #13 H113 5 1 5 0 107.513 -1.323 0.003 -0.001 0.115 H113 C11 #13 H111 5 1 5 0 107.513 -1.323 0.003 -0.001 0.115 H112 C11 #13 H113 5 1 5 0 107.700 -1.136 0.003 -0.001 0.115 H113 C11 #13 H112 5 1 5 0 107.700 -1.136 0.003 -0.001 0.115 C9 C14 #14 H141 1 1 5 0 111.330 0.781 0.014 0.006 0.227 H141 C14 #14 C9 5 1 1 0 111.330 0.781 0.001 0.000 0.070 C9 C14 #14 H142 1 1 5 0 110.359 -0.190 0.014 -0.002 0.227 H142 C14 #14 C9 5 1 1 0 110.359 -0.190 0.002 0.000 0.070 C9 C14 #14 H143 1 1 5 0 111.047 0.498 0.014 0.004 0.227 H143 C14 #14 C9 5 1 1 0 111.047 0.498 0.003 0.000 0.070 H141 C14 #14 H142 5 1 5 0 108.586 -0.250 0.001 0.000 0.115 H142 C14 #14 H141 5 1 5 0 108.586 -0.250 0.002 0.000 0.115 H141 C14 #14 H143 5 1 5 0 108.760 -0.076 0.001 0.000 0.115 H143 C14 #14 H141 5 1 5 0 108.760 -0.076 0.003 0.000 0.115 H142 C14 #14 H143 5 1 5 0 106.609 -2.227 0.002 -0.002 0.115 H143 C14 #14 H142 5 1 5 0 106.609 -2.227 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1280 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O12 S1 N6 C2 #6 7 17 10 1 71.189 0.000 0.000 O12 S1 C2 N6 #5 7 17 1 10 -68.007 0.000 0.000 N6 S1 C2 O12 #3 10 17 1 7 63.949 0.000 0.000 S1 N6 C5 C7 #10 17 10 1 3 -12.050 -0.064 -0.020 S1 N6 C7 C5 #9 17 10 3 1 11.472 -0.058 -0.020 C5 N6 C7 S1 #1 1 10 3 17 -12.590 -0.070 -0.020 C2 C3 C4 H3 #16 1 2 2 5 2.322 0.002 0.013 C2 C3 H3 C4 #8 1 2 5 2 -2.111 0.001 0.013 C4 C3 H3 C2 #6 2 2 5 1 2.168 0.001 0.013 C3 C4 C5 H4 #17 2 2 1 5 0.497 0.000 0.013 C3 C4 H4 C5 #9 2 2 5 1 -0.458 0.000 0.013 C5 C4 H4 C3 #7 1 2 5 2 0.450 0.000 0.013 O8 C7 O13 N6 #5 6 3 7 10 2.181 0.014 0.130 O8 C7 N6 O13 #4 6 3 10 7 -2.147 0.013 0.130 O13 C7 N6 O8 #2 7 3 10 6 2.313 0.015 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1446 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N6 #5 C5 #9 C4 17 10 1 2 0 -49.135 0.024 0.000 0.000 0.300 S1 N6 #5 C5 #9 C10 17 10 1 1 0 -170.796 0.017 0.000 0.000 0.300 S1 N6 #5 C5 #9 H5 17 10 1 5 0 69.655 0.019 0.000 0.000 0.300 S1 N6 #5 C7 #10 O8 17 10 3 6 0 -168.717 0.230 0.000 6.000 0.000 S1 N6 #5 C7 #10 O13 17 10 3 7 0 13.879 0.345 0.000 6.000 0.000 S1 C2 #6 C3 #7 C4 17 1 2 2 0 19.800 -0.490 0.000 0.000 -0.650 S1 C2 #6 C3 #7 H3 17 1 2 5 0 -157.618 0.000 0.000 0.000 0.000 S1 C2 #6 C11 #13 H111 17 1 1 5 0 -63.871 0.003 0.000 0.000 0.300 S1 C2 #6 C11 #13 H112 17 1 1 5 0 175.875 0.003 0.000 0.000 0.300 S1 C2 #6 C11 #13 H113 17 1 1 5 0 56.257 0.003 0.000 0.000 0.300 O8 C7 #10 N6 #5 C5 6 3 10 1 0 -2.589 0.012 0.000 6.000 0.000 O8 C9 #11 C10 #12 C5 6 1 1 1 0 60.917 0.831 -0.688 1.757 0.477 O8 C9 #11 C10 #12 H101 6 1 1 5 0 -177.935 0.002 -0.654 1.072 0.279 O8 C9 #11 C10 #12 H102 6 1 1 5 0 -58.595 0.284 -0.654 1.072 0.279 O8 C9 #11 C14 #14 H141 6 1 1 5 0 -179.082 0.000 -0.654 1.072 0.279 O8 C9 #11 C14 #14 H142 6 1 1 5 0 -58.427 0.280 -0.654 1.072 0.279 O8 C9 #11 C14 #14 H143 6 1 1 5 0 59.573 0.304 -0.654 1.072 0.279 O12 S1 #1 N6 #5 C5 7 17 10 1 0 -44.309 2.314 0.000 4.743 0.000 O12 S1 #1 N6 #5 C7 7 17 10 3 0 122.416 3.380 0.000 4.743 0.000 O12 S1 #1 C2 #6 C3 7 17 1 2 0 66.899 0.011 0.000 0.000 0.350 O12 S1 #1 C2 #6 C11 7 17 1 1 0 -168.123 0.033 0.000 0.000 0.350 O12 S1 #1 C2 #6 H2 7 17 1 5 0 -50.824 0.012 0.000 0.000 0.212 O13 C7 #10 O8 #2 C9 7 3 6 1 0 -169.463 0.177 0.682 7.184 -0.935 O13 C7 #10 N6 #5 C5 7 3 10 1 0 -179.993 0.000 -0.319 6.294 -0.147 N6 S1 #1 C2 #6 C3 10 17 1 2 0 -44.495 0.055 0.000 0.000 0.350 N6 S1 #1 C2 #6 C11 10 17 1 1 0 80.483 0.091 0.000 0.000 0.350 N6 S1 #1 C2 #6 H2 10 17 1 5 0 -162.218 0.071 0.000 0.000 0.350 N6 C5 #9 C4 #8 C3 10 1 2 2 0 8.708 -0.617 0.000 0.000 -0.650 N6 C5 #9 C4 #8 H4 10 1 2 5 0 -171.846 0.000 0.000 0.000 0.000 N6 C5 #9 C10 #12 C9 10 1 1 1 0 -51.202 0.016 0.000 0.000 0.300 N6 C5 #9 C10 #12 H101 10 1 1 5 0 -172.416 0.017 0.000 0.000 0.427 N6 C5 #9 C10 #12 H102 10 1 1 5 0 68.165 0.019 0.000 0.000 0.427 N6 C7 #10 O8 #2 C9 10 3 6 1 0 12.986 0.278 0.000 5.500 0.000 C2 S1 #1 N6 #5 C5 1 17 10 1 0 63.788 3.818 0.000 4.743 0.000 C2 S1 #1 N6 #5 C7 1 17 10 3 0 -129.487 2.825 0.000 4.743 0.000 C2 C3 #7 C4 #8 C5 1 2 2 1 0 2.853 -0.373 -0.403 12.000 0.000 C2 C3 #7 C4 #8 H4 1 2 2 5 0 -176.584 0.043 0.000 12.000 0.000 C3 C2 #6 C11 #13 H111 2 1 1 5 0 61.266 -0.078 0.321 -0.411 0.144 C3 C2 #6 C11 #13 H112 2 1 1 5 0 -58.988 -0.059 0.321 -0.411 0.144 C3 C2 #6 C11 #13 H113 2 1 1 5 0 -178.606 0.000 0.321 -0.411 0.144 C3 C4 #8 C5 #9 C10 2 2 1 1 0 131.267 -0.506 -0.494 0.274 -0.630 C3 C4 #8 C5 #9 H5 2 2 1 5 0 -109.307 -0.692 0.501 -0.410 -0.535 C4 C3 #7 C2 #6 C11 2 2 1 1 0 -104.226 -0.457 -0.494 0.274 -0.630 C4 C3 #7 C2 #6 H2 2 2 1 5 0 135.342 -0.583 0.501 -0.410 -0.535 C4 C5 #9 N6 #5 C7 2 1 10 3 0 145.440 0.618 0.000 0.000 1.000 C4 C5 #9 C10 #12 C9 2 1 1 1 0 -173.679 0.020 -0.295 0.438 0.584 C4 C5 #9 C10 #12 H101 2 1 1 5 0 65.107 -0.108 0.321 -0.411 0.144 C4 C5 #9 C10 #12 H102 2 1 1 5 0 -54.312 -0.014 0.321 -0.411 0.144 C5 C4 #8 C3 #7 H3 1 2 2 5 0 -179.799 0.000 0.000 12.000 0.000 C5 C10 #12 C9 #11 C14 1 1 1 1 0 179.910 0.000 0.103 0.681 0.332 C5 C10 #12 C9 #11 H9 1 1 1 5 0 -58.511 0.029 0.639 -0.630 0.264 C7 O8 #2 C9 #11 C10 3 6 1 1 0 -43.608 -0.416 -0.547 0.000 0.320 C7 O8 #2 C9 #11 C14 3 6 1 1 0 -164.926 0.038 -0.547 0.000 0.320 C7 O8 #2 C9 #11 H9 3 6 1 5 0 77.889 0.284 0.572 0.000 -0.304 C7 N6 #5 C5 #9 C10 3 10 1 1 0 23.779 -0.245 -1.027 0.694 0.948 C7 N6 #5 C5 #9 H5 3 10 1 5 0 -95.769 0.419 -2.099 1.363 0.021 C9 C10 #12 C5 #9 H5 1 1 1 5 0 67.240 -0.083 0.639 -0.630 0.264 C10 C5 #9 C4 #8 H4 1 1 2 5 0 -49.287 0.089 0.075 0.000 0.358 C10 C9 #11 C14 #14 H141 1 1 1 5 0 60.770 -0.004 0.639 -0.630 0.264 C10 C9 #11 C14 #14 H142 1 1 1 5 0 -178.575 0.000 0.639 -0.630 0.264 C10 C9 #11 C14 #14 H143 1 1 1 5 0 -60.574 -0.001 0.639 -0.630 0.264 C11 C2 #6 C3 #7 H3 1 1 2 5 0 78.356 0.122 0.075 0.000 0.358 C14 C9 #11 C10 #12 H101 1 1 1 5 0 -58.942 0.022 0.639 -0.630 0.264 C14 C9 #11 C10 #12 H102 1 1 1 5 0 60.398 0.001 0.639 -0.630 0.264 H2 C2 #6 C3 #7 H3 5 1 2 5 0 -42.075 -0.515 -0.523 -0.228 0.208 H2 C2 #6 C11 #13 H111 5 1 1 5 0 -178.588 0.000 0.284 -1.386 0.314 H2 C2 #6 C11 #13 H112 5 1 1 5 0 61.158 -0.853 0.284 -1.386 0.314 H2 C2 #6 C11 #13 H113 5 1 1 5 0 -58.460 -0.790 0.284 -1.386 0.314 H3 C3 #7 C4 #8 H4 5 2 2 5 0 0.764 0.002 0.000 12.000 0.000 H4 C4 #8 C5 #9 H5 5 2 1 5 0 70.139 -0.538 -0.523 -0.228 0.208 H5 C5 #9 C10 #12 H101 5 1 1 5 0 -53.973 -0.673 0.284 -1.386 0.314 H5 C5 #9 C10 #12 H102 5 1 1 5 0 -173.392 -0.008 0.284 -1.386 0.314 H9 C9 #11 C10 #12 H101 5 1 1 5 0 62.636 -0.884 0.284 -1.386 0.314 H9 C9 #11 C10 #12 H102 5 1 1 5 0 -178.023 -0.001 0.284 -1.386 0.314 H9 C9 #11 C14 #14 H141 5 1 1 5 0 -62.359 -0.879 0.284 -1.386 0.314 H9 C9 #11 C14 #14 H142 5 1 1 5 0 58.296 -0.786 0.284 -1.386 0.314 H9 C9 #11 C14 #14 H143 5 1 1 5 0 176.297 -0.003 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 6.5041 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -37.720 20.256 49.006 -28.750 -55.119 -2.858 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O8 #2 S1 #1 3.853 -0.117 0.183 -0.301 -9.865 3.978 0.122 O13 #4 S1 #1 2.843 3.148 5.160 -2.012 -17.642 3.959 0.118 O13 #4 O12 #3 4.007 -0.049 0.013 -0.062 23.328 3.493 0.076 C2 #6 O13 #4 4.094 -0.053 0.021 -0.074 -15.151 3.747 0.067 C3 #7 O12 #3 3.222 0.212 0.645 -0.432 10.968 3.916 0.061 C3 #7 N6 #5 2.836 2.428 3.795 -1.367 10.275 4.055 0.068 C4 #8 S1 #1 3.078 3.020 5.109 -2.089 -8.249 4.225 0.135 C4 #8 O8 #2 4.160 -0.057 0.031 -0.087 9.775 3.936 0.063 C4 #8 O12 #3 3.356 0.073 0.405 -0.333 14.051 3.916 0.061 C5 #9 O8 #2 2.819 1.106 2.000 -0.894 -16.363 3.771 0.068 C5 #9 O12 #3 3.081 0.236 0.711 -0.475 -17.435 3.747 0.067 C5 #9 O13 #4 3.644 -0.065 0.095 -0.160 -16.844 3.747 0.067 C5 #9 C2 #6 3.100 0.527 1.167 -0.640 11.496 3.938 0.068 C7 #10 O12 #3 3.622 -0.061 0.111 -0.172 -26.451 3.776 0.066 C7 #10 C2 #6 3.723 -0.055 0.148 -0.203 17.080 3.961 0.068 C7 #10 C3 #7 4.113 -0.067 0.063 -0.130 -17.930 4.095 0.067 C7 #10 C4 #8 3.695 -0.020 0.241 -0.261 -14.949 4.095 0.067 C9 #11 S1 #1 4.404 -0.113 0.054 -0.167 7.505 4.111 0.131 C9 #11 O13 #4 3.546 -0.057 0.133 -0.191 -11.054 3.747 0.067 C9 #11 N6 #5 2.757 2.305 3.647 -1.342 -10.261 3.914 0.070 C9 #11 C4 #8 3.782 -0.047 0.170 -0.216 -5.245 4.075 0.067 C10 #12 S1 #1 4.040 -0.130 0.164 -0.294 0.000 4.111 0.131 C10 #12 O13 #4 4.042 -0.056 0.025 -0.081 0.000 3.747 0.067 C10 #12 C2 #6 4.317 -0.054 0.021 -0.074 0.000 3.938 0.068 C10 #12 C3 #7 3.631 -0.003 0.279 -0.282 0.000 4.075 0.067 C10 #12 C7 #10 2.833 1.890 3.073 -1.183 0.000 3.961 0.068 C11 #13 O12 #3 3.986 -0.059 0.030 -0.089 0.000 3.747 0.067 C11 #13 O13 #4 4.041 -0.056 0.025 -0.081 0.000 3.747 0.067 C11 #13 N6 #5 3.235 0.222 0.703 -0.482 0.000 3.914 0.070 C11 #13 C4 #8 3.478 0.092 0.465 -0.373 0.000 4.075 0.067 C11 #13 C5 #9 3.943 -0.068 0.067 -0.135 0.000 3.938 0.068 C11 #13 C7 #10 3.922 -0.068 0.077 -0.145 0.000 3.961 0.068 C14 #14 N6 #5 4.192 -0.060 0.029 -0.089 0.000 3.914 0.070 C14 #14 C5 #9 3.813 -0.065 0.102 -0.167 0.000 3.938 0.068 C14 #14 C7 #10 3.679 -0.048 0.172 -0.219 0.000 3.961 0.068 H2 #15 O12 #3 2.773 0.066 0.282 -0.216 0.000 3.280 0.036 H2 #15 N6 #5 3.546 -0.030 0.032 -0.061 0.000 3.563 0.030 H2 #15 C4 #8 3.294 0.017 0.140 -0.123 0.000 3.793 0.025 H3 #16 S1 #1 3.767 -0.047 0.061 -0.107 3.518 3.841 0.047 H3 #16 C5 #9 3.515 -0.028 0.038 -0.065 4.593 3.599 0.028 H3 #16 C11 #13 2.984 0.083 0.272 -0.190 0.000 3.599 0.028 H3 #16 H2 #15 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H4 #17 S1 #1 4.142 -0.040 0.018 -0.058 4.271 3.841 0.047 H4 #17 N6 #5 3.427 -0.028 0.049 -0.077 -4.439 3.563 0.030 H4 #17 C2 #6 3.500 -0.027 0.040 -0.067 3.491 3.599 0.028 H4 #17 C10 #12 2.727 0.382 0.721 -0.339 0.000 3.599 0.028 H4 #17 H3 #16 2.383 0.121 0.301 -0.180 2.303 2.970 0.022 H5 #18 S1 #1 3.013 0.388 0.845 -0.457 0.000 3.841 0.047 H5 #18 O8 #2 3.285 -0.035 0.041 -0.076 0.000 3.325 0.035 H5 #18 O12 #3 2.846 0.026 0.208 -0.182 0.000 3.280 0.036 H5 #18 C2 #6 3.702 -0.027 0.020 -0.047 0.000 3.599 0.028 H5 #18 C3 #7 3.174 0.059 0.215 -0.157 0.000 3.793 0.025 H5 #18 C7 #10 3.033 0.069 0.247 -0.177 0.000 3.633 0.027 H5 #18 C9 #11 2.719 0.397 0.742 -0.345 0.000 3.599 0.028 H5 #18 H4 #17 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 H9 #19 N6 #5 3.055 0.035 0.197 -0.162 0.000 3.563 0.030 H9 #19 C5 #9 2.671 0.501 0.888 -0.387 0.000 3.599 0.028 H9 #19 C7 #10 2.849 0.226 0.492 -0.266 0.000 3.633 0.027 H9 #19 H5 #18 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H101 #20 O8 #2 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035 H101 #20 N6 #5 3.401 -0.027 0.054 -0.081 0.000 3.563 0.030 H101 #20 C4 #8 2.775 0.525 0.896 -0.371 0.000 3.793 0.025 H101 #20 C7 #10 3.890 -0.024 0.011 -0.035 0.000 3.633 0.027 H101 #20 C14 #14 2.762 0.320 0.632 -0.312 0.000 3.599 0.028 H101 #20 H4 #17 2.588 0.012 0.118 -0.106 0.000 2.970 0.022 H101 #20 H5 #18 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H101 #20 H9 #19 2.540 0.028 0.147 -0.119 0.000 2.970 0.022 H102 #21 S1 #1 4.316 -0.034 0.010 -0.044 0.000 3.841 0.047 H102 #21 O8 #2 2.655 0.217 0.521 -0.304 0.000 3.325 0.035 H102 #21 N6 #5 2.778 0.268 0.567 -0.299 0.000 3.563 0.030 H102 #21 C3 #7 3.597 -0.021 0.048 -0.069 0.000 3.793 0.025 H102 #21 C4 #8 2.676 0.799 1.267 -0.468 0.000 3.793 0.025 H102 #21 C7 #10 3.041 0.065 0.240 -0.175 0.000 3.633 0.027 H102 #21 C14 #14 2.757 0.328 0.644 -0.316 0.000 3.599 0.028 H102 #21 H4 #17 2.926 -0.021 0.026 -0.048 0.000 2.970 0.022 H102 #21 H5 #18 3.063 -0.021 0.015 -0.035 0.000 2.970 0.022 H102 #21 H9 #19 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H111 #22 S1 #1 3.016 0.383 0.837 -0.454 0.000 3.841 0.047 H111 #22 O13 #4 3.528 -0.031 0.014 -0.045 0.000 3.280 0.036 H111 #22 N6 #5 2.910 0.121 0.342 -0.221 0.000 3.563 0.030 H111 #22 C3 #7 2.801 0.467 0.816 -0.350 0.000 3.793 0.025 H111 #22 C4 #8 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025 H111 #22 C5 #9 3.625 -0.028 0.026 -0.054 0.000 3.599 0.028 H111 #22 C7 #10 3.343 -0.016 0.078 -0.094 0.000 3.633 0.027 H111 #22 H2 #15 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H112 #23 S1 #1 3.757 -0.047 0.063 -0.109 0.000 3.841 0.047 H112 #23 C3 #7 2.766 0.544 0.923 -0.379 0.000 3.793 0.025 H112 #23 C4 #8 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025 H112 #23 H2 #15 2.502 0.043 0.175 -0.131 0.000 2.970 0.022 H112 #23 H3 #16 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022 H113 #24 S1 #1 2.933 0.579 1.122 -0.544 0.000 3.841 0.047 H113 #24 N6 #5 3.711 -0.028 0.018 -0.046 0.000 3.563 0.030 H113 #24 C3 #7 3.466 -0.012 0.076 -0.088 0.000 3.793 0.025 H113 #24 H2 #15 2.487 0.050 0.187 -0.137 0.000 2.970 0.022 H141 #25 O8 #2 3.353 -0.035 0.032 -0.067 0.000 3.325 0.035 H141 #25 C10 #12 2.781 0.289 0.588 -0.299 0.000 3.599 0.028 H141 #25 H9 #19 2.510 0.040 0.169 -0.129 0.000 2.970 0.022 H141 #25 H101 #20 2.585 0.013 0.120 -0.107 0.000 2.970 0.022 H141 #25 H102 #21 3.137 -0.019 0.011 -0.030 0.000 2.970 0.022 H142 #26 O8 #2 2.631 0.252 0.575 -0.323 0.000 3.325 0.035 H142 #26 C10 #12 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H142 #26 H9 #19 2.469 0.060 0.203 -0.143 0.000 2.970 0.022 H143 #27 O8 #2 2.650 0.223 0.531 -0.308 0.000 3.325 0.035 H143 #27 C7 #10 3.872 -0.024 0.012 -0.036 0.000 3.633 0.027 H143 #27 C10 #12 2.776 0.297 0.599 -0.302 0.000 3.599 0.028 H143 #27 H9 #19 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H143 #27 H101 #20 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022 H143 #27 H102 #21 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CIS-2,4-DICHLORO-2,4-BIS(TRIMETHYLSILYL)-1,1,3,3-TETRAMETHY 981051407 New Structure Name/Conformational Index: CIZJAW RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI SI3 #2 SI SI20 #3 SI SI40 #4 SI CL2 #5 CL CL4 #6 CL C2 #7 CR4R C4 #8 CR4R C11 #9 CR C12 #10 CR C21 #11 CR C22 #12 CR C23 #13 CR C31 #14 CR C32 #15 CR C41 #16 CR C42 #17 CR C43 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC H23 #41 HC H24 #42 HC H25 #43 HC H26 #44 HC H27 #45 HC H28 #46 HC H29 #47 HC H30 #48 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 SI3 #2 19 SI20 #3 19 SI40 #4 19 CL2 #5 12 CL4 #6 12 C2 #7 20 C4 #8 20 C11 #9 1 C12 #10 1 C21 #11 1 C22 #12 1 C23 #13 1 C31 #14 1 C32 #15 1 C41 #16 1 C42 #17 1 C43 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5 H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5 H23 #41 5 H24 #42 5 H25 #43 5 H26 #44 5 H27 #45 5 H28 #46 5 H29 #47 5 H30 #48 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 SI3 #2 0.000 SI20 #3 0.000 SI40 #4 0.000 CL2 #5 0.000 CL4 #6 0.000 C2 #7 0.000 C4 #8 0.000 C11 #9 0.000 C12 #10 0.000 C21 #11 0.000 C22 #12 0.000 C23 #13 0.000 C31 #14 0.000 C32 #15 0.000 C41 #16 0.000 C42 #17 0.000 C43 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000 H27 #45 0.000 H28 #46 0.000 H29 #47 0.000 H30 #48 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.387 SI3 #2 0.387 SI20 #3 0.354 SI40 #4 0.354 CL2 #5 -0.290 CL4 #6 -0.290 C2 #7 -0.049 C4 #8 -0.049 C11 #9 -0.081 C12 #10 -0.081 C21 #11 -0.081 C22 #12 -0.081 C23 #13 -0.081 C31 #14 -0.081 C32 #15 -0.081 C41 #16 -0.081 C42 #17 -0.081 C43 #18 -0.081 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000 H27 #45 0.000 H28 #46 0.000 H29 #47 0.000 H30 #48 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 7.48411 Bond Stretching 2.09557 Angle Bending 7.83024 Out-of-Plane Bending 0.00000 Stretch-Bend -2.26272 Bond Torsion Rotatable Bonds 0.24556 Ring Bonds 4.00763 Total Torsion 4.25318 Nonbonded vdW Repulsion 45.70117 vdW Attraction -46.28066 Net vdW -0.57949 Electrostatic -3.85268 RMS gradient = 2.05E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 C2 #7 19 20 0 1.904 1.900 0.004 0.003 2.288 SI1 #1 C4 #8 19 20 0 1.904 1.900 0.004 0.003 2.288 SI1 #1 C11 #9 19 1 0 1.845 1.830 0.015 0.044 2.866 SI1 #1 C12 #10 19 1 0 1.836 1.830 0.006 0.006 2.866 SI3 #2 C2 #7 19 20 0 1.904 1.900 0.004 0.003 2.288 SI3 #2 C4 #8 19 20 0 1.904 1.900 0.004 0.003 2.288 SI3 #2 C31 #14 19 1 0 1.845 1.830 0.015 0.044 2.866 SI3 #2 C32 #15 19 1 0 1.836 1.830 0.006 0.006 2.866 SI20 #3 C2 #7 19 20 0 1.918 1.900 0.018 0.050 2.288 SI20 #3 C21 #11 19 1 0 1.871 1.830 0.041 0.316 2.866 SI20 #3 C22 #12 19 1 0 1.865 1.830 0.035 0.236 2.866 SI20 #3 C23 #13 19 1 0 1.871 1.830 0.041 0.317 2.866 SI40 #4 C4 #8 19 20 0 1.918 1.900 0.018 0.050 2.288 SI40 #4 C41 #16 19 1 0 1.865 1.830 0.035 0.237 2.866 SI40 #4 C42 #17 19 1 0 1.871 1.830 0.041 0.317 2.866 SI40 #4 C43 #18 19 1 0 1.871 1.830 0.041 0.317 2.866 CL2 #5 C2 #7 12 20 0 1.769 1.751 0.018 0.063 2.859 CL4 #6 C4 #8 12 20 0 1.769 1.751 0.018 0.063 2.859 C11 #9 H1 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #9 H2 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #9 H3 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #10 H4 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #10 H5 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #10 H6 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C21 #11 H7 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C21 #11 H8 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C21 #11 H9 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C22 #12 H10 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766 C22 #12 H11 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C22 #12 H12 #30 1 5 0 1.092 1.093 -0.001 0.000 4.766 C23 #13 H13 #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C23 #13 H14 #32 1 5 0 1.094 1.093 0.001 0.000 4.766 C23 #13 H15 #33 1 5 0 1.094 1.093 0.001 0.000 4.766 C31 #14 H16 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 C31 #14 H17 #35 1 5 0 1.095 1.093 0.002 0.001 4.766 C31 #14 H18 #36 1 5 0 1.093 1.093 0.000 0.000 4.766 C32 #15 H19 #37 1 5 0 1.095 1.093 0.002 0.001 4.766 C32 #15 H20 #38 1 5 0 1.095 1.093 0.002 0.001 4.766 C32 #15 H21 #39 1 5 0 1.093 1.093 0.000 0.000 4.766 C41 #16 H22 #40 1 5 0 1.095 1.093 0.002 0.001 4.766 C41 #16 H23 #41 1 5 0 1.092 1.093 -0.001 0.000 4.766 C41 #16 H24 #42 1 5 0 1.092 1.093 -0.001 0.000 4.766 C42 #17 H25 #43 1 5 0 1.094 1.093 0.001 0.000 4.766 C42 #17 H26 #44 1 5 0 1.094 1.093 0.001 0.001 4.766 C42 #17 H27 #45 1 5 0 1.094 1.093 0.001 0.000 4.766 C43 #18 H28 #46 1 5 0 1.094 1.093 0.001 0.001 4.766 C43 #18 H29 #47 1 5 0 1.094 1.093 0.001 0.000 4.766 C43 #18 H30 #48 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.0956 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 SI1 #1 C4 20 19 20 4 90.909 89.931 0.978 0.017 0.802 C2 SI1 #1 C11 20 19 1 0 112.072 108.828 3.244 0.148 0.656 C2 SI1 #1 C12 20 19 1 0 115.283 108.828 6.455 0.572 0.656 C4 SI1 #1 C11 20 19 1 0 112.072 108.828 3.244 0.148 0.656 C4 SI1 #1 C12 20 19 1 0 115.286 108.828 6.458 0.573 0.656 C11 SI1 #1 C12 1 19 1 0 110.101 113.339 -3.238 0.145 0.616 C2 SI3 #2 C4 20 19 20 4 90.912 89.931 0.981 0.017 0.802 C2 SI3 #2 C31 20 19 1 0 112.075 108.828 3.247 0.148 0.656 C2 SI3 #2 C32 20 19 1 0 115.284 108.828 6.456 0.572 0.656 C4 SI3 #2 C31 20 19 1 0 112.072 108.828 3.244 0.148 0.656 C4 SI3 #2 C32 20 19 1 0 115.282 108.828 6.454 0.572 0.656 C31 SI3 #2 C32 1 19 1 0 110.099 113.339 -3.240 0.145 0.616 C2 SI20 #3 C21 20 19 1 0 108.880 108.828 0.052 0.000 0.656 C2 SI20 #3 C22 20 19 1 0 111.872 108.828 3.044 0.130 0.656 C2 SI20 #3 C23 20 19 1 0 108.882 108.828 0.054 0.000 0.656 C21 SI20 #3 C22 1 19 1 0 108.454 113.339 -4.885 0.333 0.616 C21 SI20 #3 C23 1 19 1 0 110.299 113.339 -3.040 0.127 0.616 C22 SI20 #3 C23 1 19 1 0 108.453 113.339 -4.886 0.333 0.616 C4 SI40 #4 C41 20 19 1 0 111.871 108.828 3.043 0.130 0.656 C4 SI40 #4 C42 20 19 1 0 108.881 108.828 0.053 0.000 0.656 C4 SI40 #4 C43 20 19 1 0 108.882 108.828 0.054 0.000 0.656 C41 SI40 #4 C42 1 19 1 0 108.452 113.339 -4.887 0.333 0.616 C41 SI40 #4 C43 1 19 1 0 108.454 113.339 -4.885 0.333 0.616 C42 SI40 #4 C43 1 19 1 0 110.298 113.339 -3.041 0.128 0.616 SI1 C2 #7 SI3 19 20 19 4 87.102 88.477 -1.375 0.039 0.921 SI1 C2 #7 SI20 19 20 19 0 125.234 122.298 2.936 0.105 0.567 SI1 C2 #7 CL2 19 20 12 0 106.893 105.821 1.072 0.024 0.973 SI3 C2 #7 SI20 19 20 19 0 125.231 122.298 2.933 0.105 0.567 SI3 C2 #7 CL2 19 20 12 0 106.893 105.821 1.072 0.024 0.973 SI20 C2 #7 CL2 19 20 12 0 103.615 105.821 -2.206 0.105 0.973 SI1 C4 #8 SI3 19 20 19 4 87.104 88.477 -1.373 0.038 0.921 SI1 C4 #8 SI40 19 20 19 0 125.231 122.298 2.933 0.105 0.567 SI1 C4 #8 CL4 19 20 12 0 106.891 105.821 1.070 0.024 0.973 SI3 C4 #8 SI40 19 20 19 0 125.236 122.298 2.938 0.105 0.567 SI3 C4 #8 CL4 19 20 12 0 106.895 105.821 1.074 0.024 0.973 SI40 C4 #8 CL4 19 20 12 0 103.612 105.821 -2.209 0.106 0.973 SI1 C11 #9 H1 19 1 5 0 110.927 113.195 -2.268 0.052 0.450 SI1 C11 #9 H2 19 1 5 0 110.925 113.195 -2.270 0.052 0.450 SI1 C11 #9 H3 19 1 5 0 112.744 113.195 -0.451 0.002 0.450 H1 C11 #9 H2 5 1 5 0 106.831 108.836 -2.005 0.046 0.516 H1 C11 #9 H3 5 1 5 0 107.572 108.836 -1.264 0.018 0.516 H2 C11 #9 H3 5 1 5 0 107.578 108.836 -1.258 0.018 0.516 SI1 C12 #10 H4 19 1 5 0 110.852 113.195 -2.343 0.055 0.450 SI1 C12 #10 H5 19 1 5 0 110.850 113.195 -2.345 0.055 0.450 SI1 C12 #10 H6 19 1 5 0 113.743 113.195 0.548 0.003 0.450 H4 C12 #10 H5 5 1 5 0 107.087 108.836 -1.749 0.035 0.516 H4 C12 #10 H6 5 1 5 0 106.995 108.836 -1.841 0.039 0.516 H5 C12 #10 H6 5 1 5 0 106.987 108.836 -1.849 0.039 0.516 SI20 C21 #11 H7 19 1 5 0 110.426 113.195 -2.769 0.077 0.450 SI20 C21 #11 H8 19 1 5 0 111.511 113.195 -1.684 0.028 0.450 SI20 C21 #11 H9 19 1 5 0 110.936 113.195 -2.259 0.051 0.450 H7 C21 #11 H8 5 1 5 0 107.748 108.836 -1.088 0.013 0.516 H7 C21 #11 H9 5 1 5 0 107.907 108.836 -0.929 0.010 0.516 H8 C21 #11 H9 5 1 5 0 108.175 108.836 -0.661 0.005 0.516 SI20 C22 #12 H10 19 1 5 0 111.898 113.195 -1.297 0.017 0.450 SI20 C22 #12 H11 19 1 5 0 109.956 113.195 -3.239 0.106 0.450 SI20 C22 #12 H12 19 1 5 0 111.896 113.195 -1.299 0.017 0.450 H10 C22 #12 H11 5 1 5 0 107.196 108.836 -1.640 0.031 0.516 H10 C22 #12 H12 5 1 5 0 108.475 108.836 -0.361 0.001 0.516 H11 C22 #12 H12 5 1 5 0 107.199 108.836 -1.637 0.031 0.516 SI20 C23 #13 H13 19 1 5 0 110.428 113.195 -2.767 0.077 0.450 SI20 C23 #13 H14 19 1 5 0 110.929 113.195 -2.266 0.051 0.450 SI20 C23 #13 H15 19 1 5 0 111.509 113.195 -1.686 0.028 0.450 H13 C23 #13 H14 5 1 5 0 107.909 108.836 -0.927 0.010 0.516 H13 C23 #13 H15 5 1 5 0 107.752 108.836 -1.084 0.013 0.516 H14 C23 #13 H15 5 1 5 0 108.176 108.836 -0.660 0.005 0.516 SI3 C31 #14 H16 19 1 5 0 110.929 113.195 -2.266 0.051 0.450 SI3 C31 #14 H17 19 1 5 0 110.928 113.195 -2.267 0.051 0.450 SI3 C31 #14 H18 19 1 5 0 112.742 113.195 -0.453 0.002 0.450 H16 C31 #14 H17 5 1 5 0 106.832 108.836 -2.004 0.046 0.516 H16 C31 #14 H18 5 1 5 0 107.573 108.836 -1.263 0.018 0.516 H17 C31 #14 H18 5 1 5 0 107.573 108.836 -1.263 0.018 0.516 SI3 C32 #15 H19 19 1 5 0 110.848 113.195 -2.347 0.055 0.450 SI3 C32 #15 H20 19 1 5 0 110.847 113.195 -2.348 0.055 0.450 SI3 C32 #15 H21 19 1 5 0 113.745 113.195 0.550 0.003 0.450 H19 C32 #15 H20 5 1 5 0 107.087 108.836 -1.749 0.035 0.516 H19 C32 #15 H21 5 1 5 0 106.993 108.836 -1.843 0.039 0.516 H20 C32 #15 H21 5 1 5 0 106.995 108.836 -1.841 0.039 0.516 SI40 C41 #16 H22 19 1 5 0 109.959 113.195 -3.236 0.106 0.450 SI40 C41 #16 H23 19 1 5 0 111.890 113.195 -1.305 0.017 0.450 SI40 C41 #16 H24 19 1 5 0 111.894 113.195 -1.301 0.017 0.450 H22 C41 #16 H23 5 1 5 0 107.198 108.836 -1.638 0.031 0.516 H22 C41 #16 H24 5 1 5 0 107.199 108.836 -1.637 0.031 0.516 H23 C41 #16 H24 5 1 5 0 108.480 108.836 -0.356 0.001 0.516 SI40 C42 #17 H25 19 1 5 0 111.511 113.195 -1.684 0.028 0.450 SI40 C42 #17 H26 19 1 5 0 110.424 113.195 -2.771 0.077 0.450 SI40 C42 #17 H27 19 1 5 0 110.934 113.195 -2.261 0.051 0.450 H25 C42 #17 H26 5 1 5 0 107.751 108.836 -1.085 0.013 0.516 H25 C42 #17 H27 5 1 5 0 108.180 108.836 -0.656 0.005 0.516 H26 C42 #17 H27 5 1 5 0 107.903 108.836 -0.933 0.010 0.516 SI40 C43 #18 H28 19 1 5 0 110.428 113.195 -2.767 0.077 0.450 SI40 C43 #18 H29 19 1 5 0 111.508 113.195 -1.687 0.028 0.450 SI40 C43 #18 H30 19 1 5 0 110.934 113.195 -2.261 0.051 0.450 H28 C43 #18 H29 5 1 5 0 107.751 108.836 -1.085 0.013 0.516 H28 C43 #18 H30 5 1 5 0 107.903 108.836 -0.933 0.010 0.516 H29 C43 #18 H30 5 1 5 0 108.179 108.836 -0.657 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 7.8302 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 SI1 #1 C4 20 19 20 4 90.909 0.978 0.004 0.003 0.300 C4 SI1 #1 C2 20 19 20 4 90.909 0.978 0.004 0.003 0.300 C2 SI1 #1 C11 20 19 1 0 112.072 3.244 0.004 0.010 0.300 C11 SI1 #1 C2 1 19 20 0 112.072 3.244 0.015 0.036 0.300 C2 SI1 #1 C12 20 19 1 0 115.283 6.455 0.004 0.021 0.300 C12 SI1 #1 C2 1 19 20 0 115.283 6.455 0.006 0.027 0.300 C4 SI1 #1 C11 20 19 1 0 112.072 3.244 0.004 0.010 0.300 C11 SI1 #1 C4 1 19 20 0 112.072 3.244 0.015 0.036 0.300 C4 SI1 #1 C12 20 19 1 0 115.286 6.458 0.004 0.020 0.300 C12 SI1 #1 C4 1 19 20 0 115.286 6.458 0.006 0.027 0.300 C11 SI1 #1 C12 1 19 1 0 110.101 -3.238 0.015 -0.036 0.300 C12 SI1 #1 C11 1 19 1 0 110.101 -3.238 0.006 -0.014 0.300 C2 SI3 #2 C4 20 19 20 4 90.912 0.981 0.004 0.003 0.300 C4 SI3 #2 C2 20 19 20 4 90.912 0.981 0.004 0.003 0.300 C2 SI3 #2 C31 20 19 1 0 112.075 3.247 0.004 0.010 0.300 C31 SI3 #2 C2 1 19 20 0 112.075 3.247 0.015 0.036 0.300 C2 SI3 #2 C32 20 19 1 0 115.284 6.456 0.004 0.020 0.300 C32 SI3 #2 C2 1 19 20 0 115.284 6.456 0.006 0.027 0.300 C4 SI3 #2 C31 20 19 1 0 112.072 3.244 0.004 0.010 0.300 C31 SI3 #2 C4 1 19 20 0 112.072 3.244 0.015 0.036 0.300 C4 SI3 #2 C32 20 19 1 0 115.282 6.454 0.004 0.020 0.300 C32 SI3 #2 C4 1 19 20 0 115.282 6.454 0.006 0.027 0.300 C31 SI3 #2 C32 1 19 1 0 110.099 -3.240 0.015 -0.036 0.300 C32 SI3 #2 C31 1 19 1 0 110.099 -3.240 0.006 -0.014 0.300 C2 SI20 #3 C21 20 19 1 0 108.880 0.052 0.018 0.001 0.300 C21 SI20 #3 C2 1 19 20 0 108.880 0.052 0.041 0.002 0.300 C2 SI20 #3 C22 20 19 1 0 111.872 3.044 0.018 0.041 0.300 C22 SI20 #3 C2 1 19 20 0 111.872 3.044 0.035 0.080 0.300 C2 SI20 #3 C23 20 19 1 0 108.882 0.054 0.018 0.001 0.300 C23 SI20 #3 C2 1 19 20 0 108.882 0.054 0.041 0.002 0.300 C21 SI20 #3 C22 1 19 1 0 108.454 -4.885 0.041 -0.150 0.300 C22 SI20 #3 C21 1 19 1 0 108.454 -4.885 0.035 -0.129 0.300 C21 SI20 #3 C23 1 19 1 0 110.299 -3.040 0.041 -0.093 0.300 C23 SI20 #3 C21 1 19 1 0 110.299 -3.040 0.041 -0.094 0.300 C22 SI20 #3 C23 1 19 1 0 108.453 -4.886 0.035 -0.129 0.300 C23 SI20 #3 C22 1 19 1 0 108.453 -4.886 0.041 -0.150 0.300 C4 SI40 #4 C41 20 19 1 0 111.871 3.043 0.018 0.041 0.300 C41 SI40 #4 C4 1 19 20 0 111.871 3.043 0.035 0.080 0.300 C4 SI40 #4 C42 20 19 1 0 108.881 0.053 0.018 0.001 0.300 C42 SI40 #4 C4 1 19 20 0 108.881 0.053 0.041 0.002 0.300 C4 SI40 #4 C43 20 19 1 0 108.882 0.054 0.018 0.001 0.300 C43 SI40 #4 C4 1 19 20 0 108.882 0.054 0.041 0.002 0.300 C41 SI40 #4 C42 1 19 1 0 108.452 -4.887 0.035 -0.129 0.300 C42 SI40 #4 C41 1 19 1 0 108.452 -4.887 0.041 -0.150 0.300 C41 SI40 #4 C43 1 19 1 0 108.454 -4.885 0.035 -0.129 0.300 C43 SI40 #4 C41 1 19 1 0 108.454 -4.885 0.041 -0.150 0.300 C42 SI40 #4 C43 1 19 1 0 110.298 -3.041 0.041 -0.094 0.300 C43 SI40 #4 C42 1 19 1 0 110.298 -3.041 0.041 -0.094 0.300 SI1 C2 #7 SI3 19 20 19 4 87.102 -1.375 0.004 -0.007 0.500 SI3 C2 #7 SI1 19 20 19 4 87.102 -1.375 0.004 -0.007 0.500 SI1 C2 #7 SI20 19 20 19 0 125.234 2.936 0.004 0.016 0.500 SI20 C2 #7 SI1 19 20 19 0 125.234 2.936 0.018 0.065 0.500 SI1 C2 #7 CL2 19 20 12 0 106.893 1.072 0.004 0.006 0.500 CL2 C2 #7 SI1 12 20 19 0 106.893 1.072 0.018 0.024 0.500 SI3 C2 #7 SI20 19 20 19 0 125.231 2.933 0.004 0.015 0.500 SI20 C2 #7 SI3 19 20 19 0 125.231 2.933 0.018 0.065 0.500 SI3 C2 #7 CL2 19 20 12 0 106.893 1.072 0.004 0.006 0.500 CL2 C2 #7 SI3 12 20 19 0 106.893 1.072 0.018 0.024 0.500 SI20 C2 #7 CL2 19 20 12 0 103.615 -2.206 0.018 -0.049 0.500 CL2 C2 #7 SI20 12 20 19 0 103.615 -2.206 0.018 -0.049 0.500 SI1 C4 #8 SI3 19 20 19 4 87.104 -1.373 0.004 -0.007 0.500 SI3 C4 #8 SI1 19 20 19 4 87.104 -1.373 0.004 -0.007 0.500 SI1 C4 #8 SI40 19 20 19 0 125.231 2.933 0.004 0.015 0.500 SI40 C4 #8 SI1 19 20 19 0 125.231 2.933 0.018 0.065 0.500 SI1 C4 #8 CL4 19 20 12 0 106.891 1.070 0.004 0.006 0.500 CL4 C4 #8 SI1 12 20 19 0 106.891 1.070 0.018 0.024 0.500 SI3 C4 #8 SI40 19 20 19 0 125.236 2.938 0.004 0.015 0.500 SI40 C4 #8 SI3 19 20 19 0 125.236 2.938 0.018 0.065 0.500 SI3 C4 #8 CL4 19 20 12 0 106.895 1.074 0.004 0.006 0.500 CL4 C4 #8 SI3 12 20 19 0 106.895 1.074 0.018 0.024 0.500 SI40 C4 #8 CL4 19 20 12 0 103.612 -2.209 0.018 -0.049 0.500 CL4 C4 #8 SI40 12 20 19 0 103.612 -2.209 0.018 -0.050 0.500 SI1 C11 #9 H1 19 1 5 0 110.927 -2.268 0.015 -0.030 0.350 H1 C11 #9 SI1 5 1 19 0 110.927 -2.268 0.002 0.000 0.050 SI1 C11 #9 H2 19 1 5 0 110.925 -2.270 0.015 -0.030 0.350 H2 C11 #9 SI1 5 1 19 0 110.925 -2.270 0.002 0.000 0.050 SI1 C11 #9 H3 19 1 5 0 112.744 -0.451 0.015 -0.006 0.350 H3 C11 #9 SI1 5 1 19 0 112.744 -0.451 0.000 0.000 0.050 H1 C11 #9 H2 5 1 5 0 106.831 -2.005 0.002 -0.001 0.115 H2 C11 #9 H1 5 1 5 0 106.831 -2.005 0.002 -0.001 0.115 H1 C11 #9 H3 5 1 5 0 107.572 -1.264 0.002 -0.001 0.115 H3 C11 #9 H1 5 1 5 0 107.572 -1.264 0.000 0.000 0.115 H2 C11 #9 H3 5 1 5 0 107.578 -1.258 0.002 -0.001 0.115 H3 C11 #9 H2 5 1 5 0 107.578 -1.258 0.000 0.000 0.115 SI1 C12 #10 H4 19 1 5 0 110.852 -2.343 0.006 -0.011 0.350 H4 C12 #10 SI1 5 1 19 0 110.852 -2.343 0.002 -0.001 0.050 SI1 C12 #10 H5 19 1 5 0 110.850 -2.345 0.006 -0.011 0.350 H5 C12 #10 SI1 5 1 19 0 110.850 -2.345 0.002 -0.001 0.050 SI1 C12 #10 H6 19 1 5 0 113.743 0.548 0.006 0.003 0.350 H6 C12 #10 SI1 5 1 19 0 113.743 0.548 0.001 0.000 0.050 H4 C12 #10 H5 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115 H5 C12 #10 H4 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115 H4 C12 #10 H6 5 1 5 0 106.995 -1.841 0.002 -0.001 0.115 H6 C12 #10 H4 5 1 5 0 106.995 -1.841 0.001 0.000 0.115 H5 C12 #10 H6 5 1 5 0 106.987 -1.849 0.002 -0.001 0.115 H6 C12 #10 H5 5 1 5 0 106.987 -1.849 0.001 0.000 0.115 SI20 C21 #11 H7 19 1 5 0 110.426 -2.769 0.041 -0.099 0.350 H7 C21 #11 SI20 5 1 19 0 110.426 -2.769 0.001 0.000 0.050 SI20 C21 #11 H8 19 1 5 0 111.511 -1.684 0.041 -0.060 0.350 H8 C21 #11 SI20 5 1 19 0 111.511 -1.684 0.001 0.000 0.050 SI20 C21 #11 H9 19 1 5 0 110.936 -2.259 0.041 -0.081 0.350 H9 C21 #11 SI20 5 1 19 0 110.936 -2.259 0.001 0.000 0.050 H7 C21 #11 H8 5 1 5 0 107.748 -1.088 0.001 0.000 0.115 H8 C21 #11 H7 5 1 5 0 107.748 -1.088 0.001 0.000 0.115 H7 C21 #11 H9 5 1 5 0 107.907 -0.929 0.001 0.000 0.115 H9 C21 #11 H7 5 1 5 0 107.907 -0.929 0.001 0.000 0.115 H8 C21 #11 H9 5 1 5 0 108.175 -0.661 0.001 0.000 0.115 H9 C21 #11 H8 5 1 5 0 108.175 -0.661 0.001 0.000 0.115 SI20 C22 #12 H10 19 1 5 0 111.898 -1.297 0.035 -0.040 0.350 H10 C22 #12 SI20 5 1 19 0 111.898 -1.297 -0.001 0.000 0.050 SI20 C22 #12 H11 19 1 5 0 109.956 -3.239 0.035 -0.100 0.350 H11 C22 #12 SI20 5 1 19 0 109.956 -3.239 0.002 -0.001 0.050 SI20 C22 #12 H12 19 1 5 0 111.896 -1.299 0.035 -0.040 0.350 H12 C22 #12 SI20 5 1 19 0 111.896 -1.299 -0.001 0.000 0.050 H10 C22 #12 H11 5 1 5 0 107.196 -1.640 -0.001 0.000 0.115 H11 C22 #12 H10 5 1 5 0 107.196 -1.640 0.002 -0.001 0.115 H10 C22 #12 H12 5 1 5 0 108.475 -0.361 -0.001 0.000 0.115 H12 C22 #12 H10 5 1 5 0 108.475 -0.361 -0.001 0.000 0.115 H11 C22 #12 H12 5 1 5 0 107.199 -1.637 0.002 -0.001 0.115 H12 C22 #12 H11 5 1 5 0 107.199 -1.637 -0.001 0.000 0.115 SI20 C23 #13 H13 19 1 5 0 110.428 -2.767 0.041 -0.099 0.350 H13 C23 #13 SI20 5 1 19 0 110.428 -2.767 0.001 0.000 0.050 SI20 C23 #13 H14 19 1 5 0 110.929 -2.266 0.041 -0.081 0.350 H14 C23 #13 SI20 5 1 19 0 110.929 -2.266 0.001 0.000 0.050 SI20 C23 #13 H15 19 1 5 0 111.509 -1.686 0.041 -0.061 0.350 H15 C23 #13 SI20 5 1 19 0 111.509 -1.686 0.001 0.000 0.050 H13 C23 #13 H14 5 1 5 0 107.909 -0.927 0.001 0.000 0.115 H14 C23 #13 H13 5 1 5 0 107.909 -0.927 0.001 0.000 0.115 H13 C23 #13 H15 5 1 5 0 107.752 -1.084 0.001 0.000 0.115 H15 C23 #13 H13 5 1 5 0 107.752 -1.084 0.001 0.000 0.115 H14 C23 #13 H15 5 1 5 0 108.176 -0.660 0.001 0.000 0.115 H15 C23 #13 H14 5 1 5 0 108.176 -0.660 0.001 0.000 0.115 SI3 C31 #14 H16 19 1 5 0 110.929 -2.266 0.015 -0.030 0.350 H16 C31 #14 SI3 5 1 19 0 110.929 -2.266 0.002 0.000 0.050 SI3 C31 #14 H17 19 1 5 0 110.928 -2.267 0.015 -0.030 0.350 H17 C31 #14 SI3 5 1 19 0 110.928 -2.267 0.002 0.000 0.050 SI3 C31 #14 H18 19 1 5 0 112.742 -0.453 0.015 -0.006 0.350 H18 C31 #14 SI3 5 1 19 0 112.742 -0.453 0.000 0.000 0.050 H16 C31 #14 H17 5 1 5 0 106.832 -2.004 0.002 -0.001 0.115 H17 C31 #14 H16 5 1 5 0 106.832 -2.004 0.002 -0.001 0.115 H16 C31 #14 H18 5 1 5 0 107.573 -1.263 0.002 -0.001 0.115 H18 C31 #14 H16 5 1 5 0 107.573 -1.263 0.000 0.000 0.115 H17 C31 #14 H18 5 1 5 0 107.573 -1.263 0.002 -0.001 0.115 H18 C31 #14 H17 5 1 5 0 107.573 -1.263 0.000 0.000 0.115 SI3 C32 #15 H19 19 1 5 0 110.848 -2.347 0.006 -0.012 0.350 H19 C32 #15 SI3 5 1 19 0 110.848 -2.347 0.002 -0.001 0.050 SI3 C32 #15 H20 19 1 5 0 110.847 -2.348 0.006 -0.012 0.350 H20 C32 #15 SI3 5 1 19 0 110.847 -2.348 0.002 -0.001 0.050 SI3 C32 #15 H21 19 1 5 0 113.745 0.550 0.006 0.003 0.350 H21 C32 #15 SI3 5 1 19 0 113.745 0.550 0.000 0.000 0.050 H19 C32 #15 H20 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115 H20 C32 #15 H19 5 1 5 0 107.087 -1.749 0.002 -0.001 0.115 H19 C32 #15 H21 5 1 5 0 106.993 -1.843 0.002 -0.001 0.115 H21 C32 #15 H19 5 1 5 0 106.993 -1.843 0.000 0.000 0.115 H20 C32 #15 H21 5 1 5 0 106.995 -1.841 0.002 -0.001 0.115 H21 C32 #15 H20 5 1 5 0 106.995 -1.841 0.000 0.000 0.115 SI40 C41 #16 H22 19 1 5 0 109.959 -3.236 0.035 -0.100 0.350 H22 C41 #16 SI40 5 1 19 0 109.959 -3.236 0.002 -0.001 0.050 SI40 C41 #16 H23 19 1 5 0 111.890 -1.305 0.035 -0.040 0.350 H23 C41 #16 SI40 5 1 19 0 111.890 -1.305 -0.001 0.000 0.050 SI40 C41 #16 H24 19 1 5 0 111.894 -1.301 0.035 -0.040 0.350 H24 C41 #16 SI40 5 1 19 0 111.894 -1.301 -0.001 0.000 0.050 H22 C41 #16 H23 5 1 5 0 107.198 -1.638 0.002 -0.001 0.115 H23 C41 #16 H22 5 1 5 0 107.198 -1.638 -0.001 0.000 0.115 H22 C41 #16 H24 5 1 5 0 107.199 -1.637 0.002 -0.001 0.115 H24 C41 #16 H22 5 1 5 0 107.199 -1.637 -0.001 0.000 0.115 H23 C41 #16 H24 5 1 5 0 108.480 -0.356 -0.001 0.000 0.115 H24 C41 #16 H23 5 1 5 0 108.480 -0.356 -0.001 0.000 0.115 SI40 C42 #17 H25 19 1 5 0 111.511 -1.684 0.041 -0.060 0.350 H25 C42 #17 SI40 5 1 19 0 111.511 -1.684 0.001 0.000 0.050 SI40 C42 #17 H26 19 1 5 0 110.424 -2.771 0.041 -0.099 0.350 H26 C42 #17 SI40 5 1 19 0 110.424 -2.771 0.001 0.000 0.050 SI40 C42 #17 H27 19 1 5 0 110.934 -2.261 0.041 -0.081 0.350 H27 C42 #17 SI40 5 1 19 0 110.934 -2.261 0.001 0.000 0.050 H25 C42 #17 H26 5 1 5 0 107.751 -1.085 0.001 0.000 0.115 H26 C42 #17 H25 5 1 5 0 107.751 -1.085 0.001 0.000 0.115 H25 C42 #17 H27 5 1 5 0 108.180 -0.656 0.001 0.000 0.115 H27 C42 #17 H25 5 1 5 0 108.180 -0.656 0.001 0.000 0.115 H26 C42 #17 H27 5 1 5 0 107.903 -0.933 0.001 0.000 0.115 H27 C42 #17 H26 5 1 5 0 107.903 -0.933 0.001 0.000 0.115 SI40 C43 #18 H28 19 1 5 0 110.428 -2.767 0.041 -0.099 0.350 H28 C43 #18 SI40 5 1 19 0 110.428 -2.767 0.001 0.000 0.050 SI40 C43 #18 H29 19 1 5 0 111.508 -1.687 0.041 -0.061 0.350 H29 C43 #18 SI40 5 1 19 0 111.508 -1.687 0.001 0.000 0.050 SI40 C43 #18 H30 19 1 5 0 110.934 -2.261 0.041 -0.081 0.350 H30 C43 #18 SI40 5 1 19 0 110.934 -2.261 0.001 0.000 0.050 H28 C43 #18 H29 5 1 5 0 107.751 -1.085 0.001 0.000 0.115 H29 C43 #18 H28 5 1 5 0 107.751 -1.085 0.001 0.000 0.115 H28 C43 #18 H30 5 1 5 0 107.903 -0.933 0.001 0.000 0.115 H30 C43 #18 H28 5 1 5 0 107.903 -0.933 0.001 0.000 0.115 H29 C43 #18 H30 5 1 5 0 108.179 -0.657 0.001 0.000 0.115 H30 C43 #18 H29 5 1 5 0 108.179 -0.657 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.2627 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 C2 #7 SI3 #2 C4 19 20 19 20 4 15.006 0.153 0.000 0.000 0.179 SI1 C2 #7 SI3 #2 C31 19 20 19 1 0 -99.325 0.131 0.000 0.000 0.179 SI1 C2 #7 SI3 #2 C32 19 20 19 1 0 133.684 0.157 0.000 0.000 0.179 SI1 C2 #7 SI20 #3 C21 19 20 19 1 0 -62.339 0.001 0.000 0.000 0.179 SI1 C2 #7 SI20 #3 C22 19 20 19 1 0 57.513 0.001 0.000 0.000 0.179 SI1 C2 #7 SI20 #3 C23 19 20 19 1 0 177.365 0.001 0.000 0.000 0.179 SI1 C4 #8 SI3 #2 C2 19 20 19 20 4 -15.006 0.153 0.000 0.000 0.179 SI1 C4 #8 SI3 #2 C31 19 20 19 1 0 99.327 0.131 0.000 0.000 0.179 SI1 C4 #8 SI3 #2 C32 19 20 19 1 0 -133.687 0.157 0.000 0.000 0.179 SI1 C4 #8 SI40 #4 C41 19 20 19 1 0 -57.516 0.001 0.000 0.000 0.179 SI1 C4 #8 SI40 #4 C42 19 20 19 1 0 62.334 0.001 0.000 0.000 0.179 SI1 C4 #8 SI40 #4 C43 19 20 19 1 0 -177.370 0.001 0.000 0.000 0.179 SI3 C2 #7 SI1 #1 C4 19 20 19 20 4 -15.006 0.153 0.000 0.000 0.179 SI3 C2 #7 SI1 #1 C11 19 20 19 1 0 99.324 0.131 0.000 0.000 0.179 SI3 C2 #7 SI1 #1 C12 19 20 19 1 0 -133.687 0.157 0.000 0.000 0.179 SI3 C2 #7 SI20 #3 C21 19 20 19 1 0 -177.366 0.001 0.000 0.000 0.179 SI3 C2 #7 SI20 #3 C22 19 20 19 1 0 -57.514 0.001 0.000 0.000 0.179 SI3 C2 #7 SI20 #3 C23 19 20 19 1 0 62.338 0.001 0.000 0.000 0.179 SI3 C4 #8 SI1 #1 C2 19 20 19 20 4 15.006 0.153 0.000 0.000 0.179 SI3 C4 #8 SI1 #1 C11 19 20 19 1 0 -99.323 0.131 0.000 0.000 0.179 SI3 C4 #8 SI1 #1 C12 19 20 19 1 0 133.685 0.157 0.000 0.000 0.179 SI3 C4 #8 SI40 #4 C41 19 20 19 1 0 57.515 0.001 0.000 0.000 0.179 SI3 C4 #8 SI40 #4 C42 19 20 19 1 0 177.366 0.001 0.000 0.000 0.179 SI3 C4 #8 SI40 #4 C43 19 20 19 1 0 -62.339 0.001 0.000 0.000 0.179 SI20 C2 #7 SI1 #1 C4 19 20 19 20 0 -147.182 0.103 0.000 0.000 0.179 SI20 C2 #7 SI1 #1 C11 19 20 19 1 0 -32.853 0.076 0.000 0.000 0.179 SI20 C2 #7 SI1 #1 C12 19 20 19 1 0 94.137 0.109 0.000 0.000 0.179 SI20 C2 #7 SI3 #2 C4 19 20 19 20 0 147.184 0.103 0.000 0.000 0.179 SI20 C2 #7 SI3 #2 C31 19 20 19 1 0 32.853 0.076 0.000 0.000 0.179 SI20 C2 #7 SI3 #2 C32 19 20 19 1 0 -94.138 0.109 0.000 0.000 0.179 SI40 C4 #8 SI1 #1 C2 19 20 19 20 0 147.188 0.103 0.000 0.000 0.179 SI40 C4 #8 SI1 #1 C11 19 20 19 1 0 32.859 0.076 0.000 0.000 0.179 SI40 C4 #8 SI1 #1 C12 19 20 19 1 0 -94.133 0.109 0.000 0.000 0.179 SI40 C4 #8 SI3 #2 C2 19 20 19 20 0 -147.185 0.103 0.000 0.000 0.179 SI40 C4 #8 SI3 #2 C31 19 20 19 1 0 -32.851 0.076 0.000 0.000 0.179 SI40 C4 #8 SI3 #2 C32 19 20 19 1 0 94.135 0.109 0.000 0.000 0.179 CL2 C2 #7 SI1 #1 C4 12 20 19 20 0 91.775 0.098 0.000 0.000 0.179 CL2 C2 #7 SI1 #1 C11 12 20 19 1 0 -153.896 0.071 0.000 0.000 0.179 CL2 C2 #7 SI1 #1 C12 12 20 19 1 0 -26.907 0.104 0.000 0.000 0.179 CL2 C2 #7 SI3 #2 C4 12 20 19 20 0 -91.775 0.098 0.000 0.000 0.179 CL2 C2 #7 SI3 #2 C31 12 20 19 1 0 153.894 0.071 0.000 0.000 0.179 CL2 C2 #7 SI3 #2 C32 12 20 19 1 0 26.903 0.104 0.000 0.000 0.179 CL2 C2 #7 SI20 #3 C21 12 20 19 1 0 60.149 0.000 0.000 0.000 0.179 CL2 C2 #7 SI20 #3 C22 12 20 19 1 0 -179.999 0.000 0.000 0.000 0.179 CL2 C2 #7 SI20 #3 C23 12 20 19 1 0 -60.147 0.000 0.000 0.000 0.179 CL4 C4 #8 SI1 #1 C2 12 20 19 20 0 -91.777 0.098 0.000 0.000 0.179 CL4 C4 #8 SI1 #1 C11 12 20 19 1 0 153.894 0.071 0.000 0.000 0.179 CL4 C4 #8 SI1 #1 C12 12 20 19 1 0 26.902 0.104 0.000 0.000 0.179 CL4 C4 #8 SI3 #2 C2 12 20 19 20 0 91.773 0.098 0.000 0.000 0.179 CL4 C4 #8 SI3 #2 C31 12 20 19 1 0 -153.894 0.071 0.000 0.000 0.179 CL4 C4 #8 SI3 #2 C32 12 20 19 1 0 -26.908 0.104 0.000 0.000 0.179 CL4 C4 #8 SI40 #4 C41 12 20 19 1 0 -179.996 0.000 0.000 0.000 0.179 CL4 C4 #8 SI40 #4 C42 12 20 19 1 0 -60.145 0.000 0.000 0.000 0.179 CL4 C4 #8 SI40 #4 C43 12 20 19 1 0 60.150 0.000 0.000 0.000 0.179 C2 SI1 #1 C11 #9 H1 20 19 1 5 0 70.446 0.011 0.000 0.000 0.150 C2 SI1 #1 C11 #9 H2 20 19 1 5 0 -170.993 0.008 0.000 0.000 0.150 C2 SI1 #1 C11 #9 H3 20 19 1 5 0 -50.269 0.010 0.000 0.000 0.150 C2 SI1 #1 C12 #10 H4 20 19 1 5 0 172.629 0.006 0.000 0.000 0.150 C2 SI1 #1 C12 #10 H5 20 19 1 5 0 -68.586 0.007 0.000 0.000 0.150 C2 SI1 #1 C12 #10 H6 20 19 1 5 0 52.015 0.006 0.000 0.000 0.150 C2 SI3 #2 C31 #14 H16 20 19 1 5 0 170.987 0.008 0.000 0.000 0.150 C2 SI3 #2 C31 #14 H17 20 19 1 5 0 -70.447 0.011 0.000 0.000 0.150 C2 SI3 #2 C31 #14 H18 20 19 1 5 0 50.270 0.010 0.000 0.000 0.150 C2 SI3 #2 C32 #15 H19 20 19 1 5 0 68.594 0.007 0.000 0.000 0.150 C2 SI3 #2 C32 #15 H20 20 19 1 5 0 -172.626 0.006 0.000 0.000 0.150 C2 SI3 #2 C32 #15 H21 20 19 1 5 0 -52.015 0.006 0.000 0.000 0.150 C2 SI20 #3 C21 #11 H7 20 19 1 5 0 177.505 0.001 0.000 0.000 0.150 C2 SI20 #3 C21 #11 H8 20 19 1 5 0 -62.732 0.001 0.000 0.000 0.150 C2 SI20 #3 C21 #11 H9 20 19 1 5 0 57.915 0.000 0.000 0.000 0.150 C2 SI20 #3 C22 #12 H10 20 19 1 5 0 60.994 0.000 0.000 0.000 0.150 C2 SI20 #3 C22 #12 H11 20 19 1 5 0 -179.998 0.000 0.000 0.000 0.150 C2 SI20 #3 C22 #12 H12 20 19 1 5 0 -60.988 0.000 0.000 0.000 0.150 C2 SI20 #3 C23 #13 H13 20 19 1 5 0 -177.503 0.001 0.000 0.000 0.150 C2 SI20 #3 C23 #13 H14 20 19 1 5 0 -57.914 0.000 0.000 0.000 0.150 C2 SI20 #3 C23 #13 H15 20 19 1 5 0 62.730 0.001 0.000 0.000 0.150 C4 SI1 #1 C11 #9 H1 20 19 1 5 0 170.984 0.008 0.000 0.000 0.150 C4 SI1 #1 C11 #9 H2 20 19 1 5 0 -70.454 0.011 0.000 0.000 0.150 C4 SI1 #1 C11 #9 H3 20 19 1 5 0 50.269 0.010 0.000 0.000 0.150 C4 SI1 #1 C12 #10 H4 20 19 1 5 0 68.593 0.007 0.000 0.000 0.150 C4 SI1 #1 C12 #10 H5 20 19 1 5 0 -172.622 0.006 0.000 0.000 0.150 C4 SI1 #1 C12 #10 H6 20 19 1 5 0 -52.021 0.006 0.000 0.000 0.150 C4 SI3 #2 C31 #14 H16 20 19 1 5 0 70.444 0.011 0.000 0.000 0.150 C4 SI3 #2 C31 #14 H17 20 19 1 5 0 -170.990 0.008 0.000 0.000 0.150 C4 SI3 #2 C31 #14 H18 20 19 1 5 0 -50.273 0.010 0.000 0.000 0.150 C4 SI3 #2 C32 #15 H19 20 19 1 5 0 172.632 0.006 0.000 0.000 0.150 C4 SI3 #2 C32 #15 H20 20 19 1 5 0 -68.588 0.007 0.000 0.000 0.150 C4 SI3 #2 C32 #15 H21 20 19 1 5 0 52.023 0.006 0.000 0.000 0.150 C4 SI40 #4 C41 #16 H22 20 19 1 5 0 -180.000 0.000 0.000 0.000 0.150 C4 SI40 #4 C41 #16 H23 20 19 1 5 0 -60.992 0.000 0.000 0.000 0.150 C4 SI40 #4 C41 #16 H24 20 19 1 5 0 60.989 0.000 0.000 0.000 0.150 C4 SI40 #4 C42 #17 H25 20 19 1 5 0 62.734 0.001 0.000 0.000 0.150 C4 SI40 #4 C42 #17 H26 20 19 1 5 0 -177.500 0.001 0.000 0.000 0.150 C4 SI40 #4 C42 #17 H27 20 19 1 5 0 -57.918 0.000 0.000 0.000 0.150 C4 SI40 #4 C43 #18 H28 20 19 1 5 0 177.500 0.001 0.000 0.000 0.150 C4 SI40 #4 C43 #18 H29 20 19 1 5 0 -62.733 0.001 0.000 0.000 0.150 C4 SI40 #4 C43 #18 H30 20 19 1 5 0 57.917 0.000 0.000 0.000 0.150 C11 SI1 #1 C12 #10 H4 1 19 1 5 0 -59.391 0.000 0.000 0.000 0.150 C11 SI1 #1 C12 #10 H5 1 19 1 5 0 59.394 0.000 0.000 0.000 0.150 C11 SI1 #1 C12 #10 H6 1 19 1 5 0 179.996 0.000 0.000 0.000 0.150 C12 SI1 #1 C11 #9 H1 1 19 1 5 0 -59.283 0.000 0.000 0.000 0.150 C12 SI1 #1 C11 #9 H2 1 19 1 5 0 59.279 0.000 0.000 0.000 0.150 C12 SI1 #1 C11 #9 H3 1 19 1 5 0 -179.998 0.000 0.000 0.000 0.150 C21 SI20 #3 C22 #12 H10 1 19 1 5 0 -178.904 0.000 0.000 0.000 0.150 C21 SI20 #3 C22 #12 H11 1 19 1 5 0 -59.896 0.000 0.000 0.000 0.150 C21 SI20 #3 C22 #12 H12 1 19 1 5 0 59.114 0.000 0.000 0.000 0.150 C21 SI20 #3 C23 #13 H13 1 19 1 5 0 63.082 0.001 0.000 0.000 0.150 C21 SI20 #3 C23 #13 H14 1 19 1 5 0 -177.330 0.001 0.000 0.000 0.150 C21 SI20 #3 C23 #13 H15 1 19 1 5 0 -56.686 0.001 0.000 0.000 0.150 C22 SI20 #3 C21 #11 H7 1 19 1 5 0 55.555 0.002 0.000 0.000 0.150 C22 SI20 #3 C21 #11 H8 1 19 1 5 0 175.319 0.002 0.000 0.000 0.150 C22 SI20 #3 C21 #11 H9 1 19 1 5 0 -64.034 0.002 0.000 0.000 0.150 C22 SI20 #3 C23 #13 H13 1 19 1 5 0 -55.553 0.002 0.000 0.000 0.150 C22 SI20 #3 C23 #13 H14 1 19 1 5 0 64.036 0.002 0.000 0.000 0.150 C22 SI20 #3 C23 #13 H15 1 19 1 5 0 -175.320 0.002 0.000 0.000 0.150 C23 SI20 #3 C21 #11 H7 1 19 1 5 0 -63.079 0.001 0.000 0.000 0.150 C23 SI20 #3 C21 #11 H8 1 19 1 5 0 56.685 0.001 0.000 0.000 0.150 C23 SI20 #3 C21 #11 H9 1 19 1 5 0 177.332 0.001 0.000 0.000 0.150 C23 SI20 #3 C22 #12 H10 1 19 1 5 0 -59.109 0.000 0.000 0.000 0.150 C23 SI20 #3 C22 #12 H11 1 19 1 5 0 59.899 0.000 0.000 0.000 0.150 C23 SI20 #3 C22 #12 H12 1 19 1 5 0 178.909 0.000 0.000 0.000 0.150 C31 SI3 #2 C32 #15 H19 1 19 1 5 0 -59.391 0.000 0.000 0.000 0.150 C31 SI3 #2 C32 #15 H20 1 19 1 5 0 59.390 0.000 0.000 0.000 0.150 C31 SI3 #2 C32 #15 H21 1 19 1 5 0 -179.999 0.000 0.000 0.000 0.150 C32 SI3 #2 C31 #14 H16 1 19 1 5 0 -59.281 0.000 0.000 0.000 0.150 C32 SI3 #2 C31 #14 H17 1 19 1 5 0 59.285 0.000 0.000 0.000 0.150 C32 SI3 #2 C31 #14 H18 1 19 1 5 0 -179.998 0.000 0.000 0.000 0.150 C41 SI40 #4 C42 #17 H25 1 19 1 5 0 -175.317 0.002 0.000 0.000 0.150 C41 SI40 #4 C42 #17 H26 1 19 1 5 0 -55.552 0.002 0.000 0.000 0.150 C41 SI40 #4 C42 #17 H27 1 19 1 5 0 64.030 0.002 0.000 0.000 0.150 C41 SI40 #4 C43 #18 H28 1 19 1 5 0 55.550 0.002 0.000 0.000 0.150 C41 SI40 #4 C43 #18 H29 1 19 1 5 0 175.317 0.002 0.000 0.000 0.150 C41 SI40 #4 C43 #18 H30 1 19 1 5 0 -64.033 0.002 0.000 0.000 0.150 C42 SI40 #4 C41 #16 H22 1 19 1 5 0 59.898 0.000 0.000 0.000 0.150 C42 SI40 #4 C41 #16 H23 1 19 1 5 0 178.906 0.000 0.000 0.000 0.150 C42 SI40 #4 C41 #16 H24 1 19 1 5 0 -59.113 0.000 0.000 0.000 0.150 C42 SI40 #4 C43 #18 H28 1 19 1 5 0 -63.082 0.001 0.000 0.000 0.150 C42 SI40 #4 C43 #18 H29 1 19 1 5 0 56.684 0.001 0.000 0.000 0.150 C42 SI40 #4 C43 #18 H30 1 19 1 5 0 177.334 0.001 0.000 0.000 0.150 C43 SI40 #4 C41 #16 H22 1 19 1 5 0 -59.895 0.000 0.000 0.000 0.150 C43 SI40 #4 C41 #16 H23 1 19 1 5 0 59.113 0.000 0.000 0.000 0.150 C43 SI40 #4 C41 #16 H24 1 19 1 5 0 -178.907 0.000 0.000 0.000 0.150 C43 SI40 #4 C42 #17 H25 1 19 1 5 0 -56.683 0.001 0.000 0.000 0.150 C43 SI40 #4 C42 #17 H26 1 19 1 5 0 63.082 0.001 0.000 0.000 0.150 C43 SI40 #4 C42 #17 H27 1 19 1 5 0 -177.336 0.001 0.000 0.000 0.150 TOTAL TORSION STRAIN ENERGY = 4.2532 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -4.187 -0.579 45.701 -46.281 -3.853 0.246 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS SI40 #4 SI20 #3 6.138 -0.093 0.011 -0.104 6.744 4.835 0.251 CL2 #5 SI40 #4 5.478 -0.113 0.019 -0.132 -6.175 4.534 0.229 CL4 #6 SI20 #3 5.478 -0.113 0.019 -0.132 -6.175 4.534 0.229 CL4 #6 CL2 #5 3.520 0.277 1.740 -1.463 7.822 4.089 0.276 C2 #7 SI40 #4 4.510 -0.107 0.101 -0.208 -0.949 4.490 0.107 C2 #7 CL4 #6 3.561 0.010 0.605 -0.595 0.980 4.017 0.136 C4 #8 SI20 #3 4.510 -0.107 0.101 -0.208 -0.949 4.490 0.107 C4 #8 CL2 #5 3.561 0.010 0.605 -0.595 0.980 4.017 0.136 C11 #9 SI3 #2 3.721 0.320 1.044 -0.725 -2.057 4.490 0.107 C11 #9 SI20 #3 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107 C11 #9 SI40 #4 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107 C11 #9 CL2 #5 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136 C11 #9 CL4 #6 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136 C12 #10 SI3 #2 4.177 -0.077 0.265 -0.343 -1.835 4.490 0.107 C12 #10 SI20 #3 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107 C12 #10 SI40 #4 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107 C12 #10 CL2 #5 3.296 0.503 1.486 -0.983 1.738 4.017 0.136 C12 #10 CL4 #6 3.296 0.503 1.486 -0.983 1.738 4.017 0.136 C21 #11 SI1 #1 4.014 -0.012 0.431 -0.444 -1.909 4.490 0.107 C21 #11 SI3 #2 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107 C21 #11 CL2 #5 3.420 0.200 0.974 -0.774 1.675 4.017 0.136 C21 #11 C11 #9 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068 C21 #11 C12 #10 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068 C22 #12 SI1 #1 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107 C22 #12 SI3 #2 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107 C22 #12 CL2 #5 4.591 -0.089 0.024 -0.113 1.253 4.017 0.136 C22 #12 C11 #9 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068 C23 #13 SI1 #1 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107 C23 #13 SI3 #2 4.014 -0.012 0.432 -0.444 -1.909 4.490 0.107 C23 #13 CL2 #5 3.420 0.200 0.974 -0.774 1.675 4.017 0.136 C31 #14 SI1 #1 3.721 0.320 1.044 -0.725 -2.057 4.490 0.107 C31 #14 SI20 #3 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107 C31 #14 SI40 #4 3.820 0.162 0.774 -0.612 -1.836 4.490 0.107 C31 #14 CL2 #5 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136 C31 #14 CL4 #6 4.546 -0.094 0.027 -0.121 1.265 4.017 0.136 C31 #14 C11 #9 3.981 -0.067 0.059 -0.126 0.534 3.938 0.068 C31 #14 C22 #12 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068 C31 #14 C23 #13 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068 C32 #15 SI1 #1 4.177 -0.077 0.265 -0.343 -1.835 4.490 0.107 C32 #15 SI20 #3 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107 C32 #15 SI40 #4 4.470 -0.107 0.113 -0.220 -1.572 4.490 0.107 C32 #15 CL2 #5 3.296 0.503 1.486 -0.983 1.738 4.017 0.136 C32 #15 CL4 #6 3.296 0.503 1.486 -0.983 1.738 4.017 0.136 C32 #15 C23 #13 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068 C41 #16 SI1 #1 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107 C41 #16 SI3 #2 4.037 -0.025 0.403 -0.428 -1.899 4.490 0.107 C41 #16 CL4 #6 4.591 -0.089 0.024 -0.113 1.253 4.017 0.136 C41 #16 C11 #9 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068 C41 #16 C31 #14 3.605 -0.036 0.205 -0.241 0.589 3.938 0.068 C42 #17 SI1 #1 4.014 -0.012 0.432 -0.444 -1.909 4.490 0.107 C42 #17 SI3 #2 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107 C42 #17 CL4 #6 3.420 0.200 0.974 -0.774 1.675 4.017 0.136 C42 #17 C11 #9 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068 C42 #17 C12 #10 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068 C43 #18 SI1 #1 4.916 -0.085 0.033 -0.118 -1.562 4.490 0.107 C43 #18 SI3 #2 4.014 -0.013 0.431 -0.444 -1.909 4.490 0.107 C43 #18 CL4 #6 3.420 0.200 0.974 -0.774 1.675 4.017 0.136 C43 #18 C31 #14 4.344 -0.052 0.019 -0.071 0.490 3.938 0.068 C43 #18 C32 #15 4.372 -0.051 0.017 -0.068 0.487 3.938 0.068 H1 #19 SI3 #2 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033 H1 #19 SI20 #3 3.644 0.053 0.246 -0.193 0.000 4.290 0.033 H1 #19 C2 #7 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028 H1 #19 C12 #10 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028 H1 #19 C21 #11 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H1 #19 C22 #12 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H2 #20 SI3 #2 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033 H2 #20 SI40 #4 3.644 0.053 0.246 -0.193 0.000 4.290 0.033 H2 #20 C4 #8 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028 H2 #20 C12 #10 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028 H2 #20 C41 #16 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H2 #20 C42 #17 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H3 #21 SI3 #2 3.535 0.113 0.347 -0.235 0.000 4.290 0.033 H3 #21 SI20 #3 3.789 0.006 0.155 -0.150 0.000 4.290 0.033 H3 #21 SI40 #4 3.789 0.006 0.155 -0.150 0.000 4.290 0.033 H3 #21 C2 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H3 #21 C4 #8 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H3 #21 C22 #12 3.150 0.012 0.146 -0.134 0.000 3.599 0.028 H3 #21 C31 #14 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028 H3 #21 C41 #16 3.150 0.012 0.146 -0.134 0.000 3.599 0.028 H4 #22 SI40 #4 4.327 -0.033 0.030 -0.063 0.000 4.290 0.033 H4 #22 CL4 #6 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053 H4 #22 C4 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H4 #22 C11 #9 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028 H4 #22 C42 #17 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028 H4 #22 H2 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H5 #23 SI20 #3 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033 H5 #23 CL2 #5 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053 H5 #23 C2 #7 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H5 #23 C11 #9 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028 H5 #23 C21 #11 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028 H5 #23 H1 #19 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H6 #24 SI3 #2 4.301 -0.033 0.032 -0.066 0.000 4.290 0.033 H6 #24 CL2 #5 2.947 0.356 0.827 -0.470 0.000 3.713 0.053 H6 #24 CL4 #6 2.947 0.356 0.827 -0.470 0.000 3.713 0.053 H6 #24 C2 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H6 #24 C4 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H7 #25 C22 #12 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 H7 #25 C23 #13 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H8 #26 SI1 #1 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033 H8 #26 CL2 #5 3.056 0.183 0.555 -0.373 0.000 3.713 0.053 H8 #26 C2 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028 H8 #26 C23 #13 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028 H9 #27 SI1 #1 3.642 0.054 0.248 -0.194 0.000 4.290 0.033 H9 #27 CL2 #5 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053 H9 #27 C2 #7 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028 H9 #27 C11 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028 H9 #27 C12 #10 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028 H9 #27 C22 #12 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028 H9 #27 H1 #19 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022 H9 #27 H5 #23 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #28 SI1 #1 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033 H10 #28 SI3 #2 3.729 0.022 0.188 -0.166 0.000 4.290 0.033 H10 #28 C2 #7 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H10 #28 C23 #13 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028 H10 #28 C31 #14 2.857 0.190 0.442 -0.251 0.000 3.599 0.028 H11 #29 C21 #11 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028 H11 #29 C23 #13 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028 H11 #29 H7 #25 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022 H12 #30 SI1 #1 3.729 0.022 0.188 -0.166 0.000 4.290 0.033 H12 #30 SI3 #2 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033 H12 #30 C2 #7 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H12 #30 C11 #9 2.857 0.190 0.442 -0.251 0.000 3.599 0.028 H12 #30 C21 #11 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028 H12 #30 H1 #19 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H12 #30 H3 #21 2.433 0.083 0.240 -0.158 0.000 2.970 0.022 H12 #30 H9 #27 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022 H13 #31 C21 #11 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H13 #31 C22 #12 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 H13 #31 H11 #29 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022 H14 #32 SI3 #2 3.642 0.054 0.248 -0.194 0.000 4.290 0.033 H14 #32 CL2 #5 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053 H14 #32 C2 #7 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028 H14 #32 C22 #12 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028 H14 #32 C31 #14 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028 H14 #32 C32 #15 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028 H14 #32 H10 #28 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022 H15 #33 SI3 #2 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033 H15 #33 CL2 #5 3.056 0.183 0.555 -0.373 0.000 3.713 0.053 H15 #33 C2 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028 H15 #33 C21 #11 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028 H15 #33 H8 #26 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022 H16 #34 SI1 #1 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033 H16 #34 SI40 #4 3.644 0.053 0.246 -0.193 0.000 4.290 0.033 H16 #34 C4 #8 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028 H16 #34 C32 #15 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028 H16 #34 C41 #16 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H16 #34 C43 #18 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H17 #35 SI1 #1 4.449 -0.032 0.021 -0.053 0.000 4.290 0.033 H17 #35 SI20 #3 3.644 0.053 0.246 -0.193 0.000 4.290 0.033 H17 #35 C2 #7 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028 H17 #35 C22 #12 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H17 #35 C23 #13 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H17 #35 C32 #15 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028 H17 #35 H10 #28 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H17 #35 H14 #32 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022 H18 #36 SI1 #1 3.535 0.113 0.347 -0.234 0.000 4.290 0.033 H18 #36 SI20 #3 3.789 0.006 0.155 -0.150 0.000 4.290 0.033 H18 #36 SI40 #4 3.789 0.006 0.155 -0.150 0.000 4.290 0.033 H18 #36 C2 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H18 #36 C4 #8 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H18 #36 C11 #9 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028 H18 #36 C22 #12 3.150 0.012 0.146 -0.134 0.000 3.599 0.028 H18 #36 C41 #16 3.150 0.012 0.146 -0.134 0.000 3.599 0.028 H18 #36 H3 #21 2.417 0.094 0.258 -0.164 0.000 2.970 0.022 H18 #36 H10 #28 2.433 0.083 0.240 -0.158 0.000 2.970 0.022 H19 #37 SI20 #3 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033 H19 #37 CL2 #5 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053 H19 #37 C2 #7 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H19 #37 C23 #13 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028 H19 #37 C31 #14 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028 H19 #37 H14 #32 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H19 #37 H17 #35 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H20 #38 SI40 #4 4.326 -0.033 0.030 -0.063 0.000 4.290 0.033 H20 #38 CL4 #6 3.547 -0.048 0.094 -0.142 0.000 3.713 0.053 H20 #38 C4 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H20 #38 C31 #14 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028 H20 #38 C43 #18 3.791 -0.026 0.014 -0.040 0.000 3.599 0.028 H20 #38 H16 #34 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H21 #39 SI1 #1 4.301 -0.033 0.032 -0.066 0.000 4.290 0.033 H21 #39 CL2 #5 2.947 0.356 0.827 -0.470 0.000 3.713 0.053 H21 #39 CL4 #6 2.947 0.356 0.826 -0.470 0.000 3.713 0.053 H21 #39 C2 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H21 #39 C4 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H22 #40 C42 #17 3.224 -0.004 0.111 -0.115 0.000 3.599 0.028 H22 #40 C43 #18 3.224 -0.004 0.111 -0.115 0.000 3.599 0.028 H23 #41 SI1 #1 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033 H23 #41 SI3 #2 3.729 0.022 0.188 -0.166 0.000 4.290 0.033 H23 #41 C4 #8 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H23 #41 C31 #14 2.857 0.190 0.442 -0.251 0.000 3.599 0.028 H23 #41 C43 #18 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028 H23 #41 H16 #34 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H23 #41 H18 #36 2.433 0.083 0.240 -0.158 0.000 2.970 0.022 H24 #42 SI1 #1 3.729 0.022 0.188 -0.166 0.000 4.290 0.033 H24 #42 SI3 #2 4.308 -0.033 0.032 -0.065 0.000 4.290 0.033 H24 #42 C4 #8 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H24 #42 C11 #9 2.857 0.191 0.442 -0.251 0.000 3.599 0.028 H24 #42 C42 #17 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028 H24 #42 H2 #20 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H24 #42 H3 #21 2.433 0.083 0.240 -0.158 0.000 2.970 0.022 H25 #43 SI1 #1 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033 H25 #43 CL4 #6 3.056 0.183 0.555 -0.373 0.000 3.713 0.053 H25 #43 C4 #8 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028 H25 #43 C43 #18 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028 H26 #44 C41 #16 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 H26 #44 C43 #18 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H26 #44 H22 #40 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022 H27 #45 SI1 #1 3.642 0.054 0.248 -0.194 0.000 4.290 0.033 H27 #45 CL4 #6 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053 H27 #45 C4 #8 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028 H27 #45 C11 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028 H27 #45 C12 #10 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028 H27 #45 C41 #16 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028 H27 #45 H2 #20 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022 H27 #45 H4 #22 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H27 #45 H24 #42 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022 H28 #46 C41 #16 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 H28 #46 C42 #17 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H28 #46 H22 #40 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022 H29 #47 SI3 #2 4.319 -0.033 0.031 -0.064 0.000 4.290 0.033 H29 #47 CL4 #6 3.056 0.183 0.555 -0.373 0.000 3.713 0.053 H29 #47 C4 #8 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028 H29 #47 C42 #17 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028 H29 #47 H25 #43 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022 H30 #48 SI3 #2 3.642 0.054 0.248 -0.194 0.000 4.290 0.033 H30 #48 CL4 #6 3.768 -0.052 0.043 -0.095 0.000 3.713 0.053 H30 #48 C4 #8 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028 H30 #48 C31 #14 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028 H30 #48 C32 #15 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028 H30 #48 C41 #16 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028 H30 #48 H16 #34 2.995 -0.021 0.019 -0.041 0.000 2.970 0.022 H30 #48 H20 #38 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H30 #48 H23 #41 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-PYRIDINE-ONN-AZOXYCYANIDE 981051407 New Structure Name/Conformational Index: CIZWUD RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C2 #1 CB C3 #2 CB C4 #3 CB C5 #4 CB C6 #5 CB C7 #6 CSP N1 #7 NPYD N2 #8 N2OX N3 #9 N=N N4 #10 NSP O1 #11 OXN H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C2 #1 37 C3 #2 37 C4 #3 37 C5 #4 37 C6 #5 37 C7 #6 4 N1 #7 38 N2 #8 67 N3 #9 9 N4 #10 42 O1 #11 32 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000 C6 #5 0.000 C7 #6 0.000 N1 #7 0.000 N2 #8 0.000 N3 #9 0.000 N4 #10 0.000 O1 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C2 #1 0.282 C3 #2 -0.150 C4 #3 -0.150 C5 #4 -0.150 C6 #5 0.160 C7 #6 0.663 N1 #7 -0.620 N2 #8 0.868 N3 #9 -0.313 N4 #10 -0.557 O1 #11 -0.633 H3 #12 0.150 H4 #13 0.150 H5 #14 0.150 H6 #15 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 30.42558 Bond Stretching 1.75519 Angle Bending 2.60349 Out-of-Plane Bending 0.00000 Stretch-Bend 0.85573 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 37.83622 vdW Attraction -15.63855 Net vdW 22.19766 Electrostatic 3.01351 RMS gradient = 3.32E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C2 #1 C3 #2 37 37 0 1.391 1.374 0.017 0.111 5.573 C2 #1 N1 #7 37 38 0 1.362 1.333 0.029 0.319 5.737 C2 #1 N2 #8 37 67 1 1.478 1.430 0.048 0.714 4.725 C3 #2 C4 #3 37 37 0 1.392 1.374 0.018 0.120 5.573 C3 #2 H3 #12 37 5 0 1.086 1.084 0.002 0.001 5.306 C4 #3 C5 #4 37 37 0 1.392 1.374 0.018 0.128 5.573 C4 #3 H4 #13 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #4 C6 #5 37 37 0 1.386 1.374 0.012 0.060 5.573 C5 #4 H5 #14 37 5 0 1.085 1.084 0.001 0.000 5.306 C6 #5 N1 #7 37 38 0 1.351 1.333 0.018 0.123 5.737 C6 #5 H6 #15 37 5 0 1.087 1.084 0.003 0.003 5.306 C7 #6 N3 #9 4 9 1 1.333 1.338 -0.005 0.012 7.041 C7 #6 N4 #10 4 42 0 1.160 1.160 0.000 0.000 16.582 N2 #8 N3 #9 67 9 0 1.269 1.258 0.011 0.053 6.752 N2 #8 O1 #11 67 32 0 1.283 1.269 0.014 0.107 7.926 TOTAL BOND STRAIN ENERGY = 1.7552 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 C2 #1 N1 37 37 38 0 123.893 126.139 -2.246 0.067 0.596 C3 C2 #1 N2 37 37 67 1 120.435 114.980 5.455 0.668 1.064 N1 C2 #1 N2 38 37 67 1 115.672 109.610 6.062 0.995 1.289 C2 C3 #2 C4 37 37 37 0 117.916 119.977 -2.061 0.063 0.669 C2 C3 #2 H3 37 37 5 0 121.537 120.571 0.966 0.011 0.563 C4 C3 #2 H3 37 37 5 0 120.547 120.571 -0.024 0.000 0.563 C3 C4 #3 C5 37 37 37 0 119.468 119.977 -0.509 0.004 0.669 C3 C4 #3 H4 37 37 5 0 120.250 120.571 -0.321 0.001 0.563 C5 C4 #3 H4 37 37 5 0 120.282 120.571 -0.289 0.001 0.563 C4 C5 #4 C6 37 37 37 0 118.539 119.977 -1.438 0.031 0.669 C4 C5 #4 H5 37 37 5 0 120.909 120.571 0.338 0.001 0.563 C6 C5 #4 H5 37 37 5 0 120.552 120.571 -0.019 0.000 0.563 C5 C6 #5 N1 37 37 38 0 123.745 126.139 -2.394 0.076 0.596 C5 C6 #5 H6 37 37 5 0 120.898 120.571 0.327 0.001 0.563 N1 C6 #5 H6 38 37 5 0 115.357 115.588 -0.231 0.001 0.693 N3 C7 #6 N4 9 4 42 1 176.925 180.000 -3.075 0.111 0.537 C2 N1 #7 C6 37 38 37 0 116.438 115.406 1.032 0.025 1.085 C2 N2 #8 N3 37 67 9 1 115.693 115.979 -0.286 0.002 1.186 C2 N2 #8 O1 37 67 32 1 118.518 120.019 -1.501 0.062 1.240 N3 N2 #8 O1 9 67 32 0 125.789 125.531 0.258 0.002 1.325 C7 N3 #9 N2 4 9 67 1 112.881 108.868 4.013 0.481 1.402 TOTAL ANGLE STRAIN ENERGY = 2.6035 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 C2 #1 N1 37 37 38 0 123.893 -2.246 0.017 0.040 -0.424 N1 C2 #1 C3 38 37 37 0 123.893 -2.246 0.029 0.075 -0.466 C3 C2 #1 N2 37 37 67 2 120.435 5.455 0.017 0.070 0.300 N2 C2 #1 C3 67 37 37 2 120.435 5.455 0.048 0.198 0.300 N1 C2 #1 N2 38 37 67 2 115.672 6.062 0.029 0.131 0.300 N2 C2 #1 N1 67 37 38 2 115.672 6.062 0.048 0.220 0.300 C2 C3 #2 C4 37 37 37 0 117.916 -2.061 0.017 0.036 -0.411 C4 C3 #2 C2 37 37 37 0 117.916 -2.061 0.018 0.037 -0.411 C2 C3 #2 H3 37 37 5 0 121.537 0.966 0.017 0.010 0.250 H3 C3 #2 C2 5 37 37 0 121.537 0.966 0.002 0.001 0.279 C4 C3 #2 H3 37 37 5 0 120.547 -0.024 0.018 0.000 0.250 H3 C3 #2 C4 5 37 37 0 120.547 -0.024 0.002 0.000 0.279 C3 C4 #3 C5 37 37 37 0 119.468 -0.509 0.018 0.009 -0.411 C5 C4 #3 C3 37 37 37 0 119.468 -0.509 0.018 0.010 -0.411 C3 C4 #3 H4 37 37 5 0 120.250 -0.321 0.018 -0.004 0.250 H4 C4 #3 C3 5 37 37 0 120.250 -0.321 0.003 -0.001 0.279 C5 C4 #3 H4 37 37 5 0 120.282 -0.289 0.018 -0.003 0.250 H4 C4 #3 C5 5 37 37 0 120.282 -0.289 0.003 -0.001 0.279 C4 C5 #4 C6 37 37 37 0 118.539 -1.438 0.018 0.027 -0.411 C6 C5 #4 C4 37 37 37 0 118.539 -1.438 0.012 0.018 -0.411 C4 C5 #4 H5 37 37 5 0 120.909 0.338 0.018 0.004 0.250 H5 C5 #4 C4 5 37 37 0 120.909 0.338 0.001 0.000 0.279 C6 C5 #4 H5 37 37 5 0 120.552 -0.019 0.012 0.000 0.250 H5 C5 #4 C6 5 37 37 0 120.552 -0.019 0.001 0.000 0.279 C5 C6 #5 N1 37 37 38 0 123.745 -2.394 0.012 0.031 -0.424 N1 C6 #5 C5 38 37 37 0 123.745 -2.394 0.018 0.049 -0.466 C5 C6 #5 H6 37 37 5 0 120.898 0.327 0.012 0.003 0.250 H6 C6 #5 C5 5 37 37 0 120.898 0.327 0.003 0.001 0.279 N1 C6 #5 H6 38 37 5 0 115.357 -0.231 0.018 -0.004 0.389 H6 C6 #5 N1 5 37 38 0 115.357 -0.231 0.003 0.000 0.267 C2 N1 #7 C6 37 38 37 0 116.438 1.032 0.029 -0.025 -0.342 C6 N1 #7 C2 37 38 37 0 116.438 1.032 0.018 -0.016 -0.342 C2 N2 #8 N3 37 67 9 2 115.693 -0.286 0.048 -0.010 0.300 N3 N2 #8 C2 9 67 37 2 115.693 -0.286 0.011 -0.002 0.300 C2 N2 #8 O1 37 67 32 2 118.518 -1.501 0.048 -0.054 0.300 O1 N2 #8 C2 32 67 37 2 118.518 -1.501 0.014 -0.016 0.300 N3 N2 #8 O1 9 67 32 0 125.789 0.258 0.011 0.002 0.300 O1 N2 #8 N3 32 67 9 0 125.789 0.258 0.014 0.003 0.300 C7 N3 #9 N2 4 9 67 1 112.881 4.013 -0.005 -0.014 0.300 N2 N3 #9 C7 67 9 4 1 112.881 4.013 0.011 0.032 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8557 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 C2 N1 N2 #8 37 37 38 67 0.000 0.000 0.035 C3 C2 N2 N1 #7 37 37 67 38 0.000 0.000 0.035 N1 C2 N2 C3 #2 38 37 67 37 0.000 0.000 0.035 C2 C3 C4 H3 #12 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #3 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #1 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H4 #13 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #4 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #2 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #14 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #5 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #3 37 37 5 37 0.000 0.000 0.015 C5 C6 N1 H6 #15 37 37 38 5 0.000 0.000 0.046 C5 C6 H6 N1 #7 37 37 5 38 0.000 0.000 0.046 N1 C6 H6 C5 #4 38 37 5 37 0.000 0.000 0.046 C2 N2 N3 O1 #11 37 67 9 32 0.000 0.000 0.070 C2 N2 O1 N3 #9 37 67 32 9 0.000 0.000 0.070 N3 N2 O1 C2 #1 9 67 32 37 0.000 0.000 0.070 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C2 C3 #2 C4 #3 C5 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C2 C3 #2 C4 #3 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C2 N1 #7 C6 #5 C5 37 38 37 37 0 0.004 0.000 0.000 7.000 0.000 C2 N1 #7 C6 #5 H6 37 38 37 5 0 180.000 0.000 0.000 7.000 0.000 C2 N2 #8 N3 #9 C7 37 67 9 4 0 180.000 0.000 0.000 12.000 0.000 C3 C2 #1 N1 #7 C6 37 37 38 37 0 -0.004 0.000 0.000 7.000 0.000 C3 C2 #1 N2 #8 N3 37 37 67 9 1 -180.000 0.000 0.000 1.800 0.000 C3 C2 #1 N2 #8 O1 37 37 67 32 1 0.006 0.000 0.000 1.800 0.000 C3 C4 #3 C5 #4 C6 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C3 C4 #3 C5 #4 H5 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C4 C3 #2 C2 #1 N1 37 37 37 38 0 0.004 0.000 0.000 7.000 0.000 C4 C3 #2 C2 #1 N2 37 37 37 67 0 179.999 0.000 0.000 7.000 0.000 C4 C5 #4 C6 #5 N1 37 37 37 38 0 -0.005 0.000 0.000 7.000 0.000 C4 C5 #4 C6 #5 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C5 C4 #3 C3 #2 H3 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C6 C5 #4 C4 #3 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C6 N1 #7 C2 #1 N2 37 38 37 67 0 -179.999 0.000 0.000 7.000 0.000 C7 N3 #9 N2 #8 O1 4 9 67 32 0 -0.006 0.000 0.000 12.000 0.000 N1 C2 #1 C3 #2 H3 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 N1 C2 #1 N2 #8 N3 38 37 67 9 1 -0.004 0.000 0.000 1.800 0.000 N1 C2 #1 N2 #8 O1 38 37 67 32 1 -179.999 0.000 0.000 1.800 0.000 N1 C6 #5 C5 #4 H5 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 N2 C2 #1 C3 #2 H3 67 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H3 C3 #2 C4 #3 H4 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H4 C4 #3 C5 #4 H5 5 37 37 5 0 -0.008 0.000 0.000 7.000 0.000 H5 C5 #4 C6 #5 H6 5 37 37 5 0 0.008 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.211 22.198 37.836 -15.639 3.014 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #4 C2 #1 2.728 4.984 7.144 -2.160 -3.793 4.193 0.068 C6 #5 C3 #2 2.739 4.795 6.898 -2.104 -2.143 4.193 0.068 C7 #6 C2 #1 3.528 0.124 0.528 -0.404 13.015 4.174 0.068 C7 #6 C3 #2 4.659 -0.050 0.016 -0.066 -7.015 4.174 0.068 N1 #7 C4 #3 2.803 2.251 3.539 -1.288 8.117 3.995 0.065 N1 #7 C7 #6 3.952 -0.066 0.070 -0.136 -34.110 3.971 0.066 N2 #8 C4 #3 3.750 -0.048 0.169 -0.217 -8.534 4.035 0.067 N2 #8 C5 #4 4.205 -0.063 0.039 -0.103 -10.161 4.035 0.067 N2 #8 C6 #5 3.638 -0.019 0.245 -0.264 9.378 4.035 0.067 N3 #9 C3 #2 3.599 -0.012 0.259 -0.271 3.204 4.015 0.066 N3 #9 C6 #5 3.970 -0.066 0.077 -0.143 -4.137 4.015 0.066 N3 #9 N1 #7 2.619 2.705 4.198 -1.494 18.106 3.762 0.072 N4 #10 C2 #1 4.648 -0.044 0.011 -0.055 -11.105 4.055 0.068 N4 #10 N2 #8 3.229 0.180 0.645 -0.465 -36.732 3.866 0.072 O1 #11 C3 #2 2.796 2.042 3.251 -1.209 8.309 3.955 0.064 O1 #11 C4 #3 4.185 -0.058 0.031 -0.089 7.444 3.955 0.064 O1 #11 C7 #6 2.544 5.002 7.140 -2.138 -40.298 3.930 0.065 O1 #11 N1 #7 3.568 -0.071 0.109 -0.181 27.018 3.680 0.074 O1 #11 N4 #10 3.284 0.040 0.392 -0.352 35.122 3.767 0.072 H3 #12 C5 #4 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H3 #12 C6 #5 3.825 -0.024 0.022 -0.047 2.057 3.793 0.025 H3 #12 N1 #7 3.408 -0.032 0.037 -0.069 -6.698 3.450 0.032 H3 #12 N2 #8 2.730 0.305 0.625 -0.320 11.664 3.526 0.030 H3 #12 O1 #11 2.507 0.593 1.059 -0.466 -12.333 3.368 0.034 H4 #13 C2 #1 3.378 -0.001 0.104 -0.105 3.073 3.793 0.025 H4 #13 C6 #5 3.380 -0.001 0.103 -0.104 1.743 3.793 0.025 H4 #13 H3 #12 2.491 0.049 0.184 -0.135 2.205 2.970 0.022 H5 #14 C2 #1 3.812 -0.025 0.023 -0.048 3.637 3.793 0.025 H5 #14 C3 #2 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H5 #14 N1 #7 3.385 -0.032 0.041 -0.072 -6.743 3.450 0.032 H5 #14 H4 #13 2.498 0.045 0.178 -0.133 2.200 2.970 0.022 H6 #15 C2 #1 3.273 0.023 0.151 -0.128 3.170 3.793 0.025 H6 #15 C3 #2 3.825 -0.024 0.022 -0.046 -1.928 3.793 0.025 H6 #15 C4 #3 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H6 #15 H5 #14 2.496 0.046 0.180 -0.134 2.201 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-DIMETHYLAMINO-3-METHYLTHIO-2-PHENYLACRYLONITRILE 981051407 New Structure Name/Conformational Index: CIZYEP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C1 #2 CSP C2 #3 C=C C3 #4 C=C C7 #5 CB C8 #6 CB C9 #7 CB C10 #8 CB C11 #9 CB C12 #10 CB C4 #11 CR C5 #12 CR C6 #13 CR N2 #14 NC=C N1 #15 NSP H8 #16 HC H9 #17 HC H10 #18 HC H11 #19 HC H12 #20 HC H41 #21 HC H42 #22 HC H43 #23 HC H51 #24 HC H52 #25 HC H53 #26 HC H61 #27 HC H62 #28 HC H63 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C1 #2 4 C2 #3 2 C3 #4 2 C7 #5 37 C8 #6 37 C9 #7 37 C10 #8 37 C11 #9 37 C12 #10 37 C4 #11 1 C5 #12 1 C6 #13 1 N2 #14 40 N1 #15 42 H8 #16 5 H9 #17 5 H10 #18 5 H11 #19 5 H12 #20 5 H41 #21 5 H42 #22 5 H43 #23 5 H51 #24 5 H52 #25 5 H53 #26 5 H61 #27 5 H62 #28 5 H63 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C7 #5 0.000 C8 #6 0.000 C9 #7 0.000 C10 #8 0.000 C11 #9 0.000 C12 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 N2 #14 0.000 N1 #15 0.000 H8 #16 0.000 H9 #17 0.000 H10 #18 0.000 H11 #19 0.000 H12 #20 0.000 H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H62 #28 0.000 H63 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.331 C1 #2 0.492 C2 #3 0.037 C3 #4 0.201 C7 #5 0.028 C8 #6 -0.150 C9 #7 -0.150 C10 #8 -0.150 C11 #9 -0.150 C12 #10 -0.150 C4 #11 0.230 C5 #12 0.369 C6 #13 0.369 N2 #14 -0.838 N1 #15 -0.557 H8 #16 0.150 H9 #17 0.150 H10 #18 0.150 H11 #19 0.150 H12 #20 0.150 H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H62 #28 0.000 H63 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 47.66783 Bond Stretching 4.92180 Angle Bending 4.56756 Out-of-Plane Bending -0.08727 Stretch-Bend -1.56242 Bond Torsion Rotatable Bonds 17.28267 Ring Bonds 0.01473 Total Torsion 17.29740 Nonbonded vdW Repulsion 62.57225 vdW Attraction -34.19549 Net vdW 28.37676 Electrostatic -5.84600 RMS gradient = 3.21E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C3 #4 15 2 0 1.789 1.720 0.069 1.178 3.896 S1 #1 C4 #11 15 1 0 1.808 1.805 0.003 0.003 2.893 C1 #2 C2 #3 4 2 1 1.435 1.415 0.020 0.164 5.657 C1 #2 N1 #15 4 42 0 1.162 1.160 0.002 0.004 16.582 C2 #3 C3 #4 2 2 0 1.367 1.333 0.034 0.721 9.505 C2 #3 C7 #5 2 37 1 1.485 1.449 0.036 0.444 5.007 C3 #4 N2 #14 2 40 0 1.414 1.370 0.044 0.765 6.110 C7 #5 C8 #6 37 37 0 1.404 1.374 0.030 0.331 5.573 C7 #5 C12 #10 37 37 0 1.404 1.374 0.030 0.338 5.573 C8 #6 C9 #7 37 37 0 1.396 1.374 0.022 0.189 5.573 C8 #6 H8 #16 37 5 0 1.088 1.084 0.004 0.007 5.306 C9 #7 C10 #8 37 37 0 1.393 1.374 0.019 0.146 5.573 C9 #7 H9 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #8 C11 #9 37 37 0 1.394 1.374 0.020 0.150 5.573 C10 #8 H10 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #9 C12 #10 37 37 0 1.397 1.374 0.023 0.198 5.573 C11 #9 H11 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #10 H12 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C4 #11 H41 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #11 H42 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #11 H43 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #12 N2 #14 1 40 0 1.466 1.446 0.020 0.139 4.922 C5 #12 H51 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #12 H52 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #12 H53 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #13 N2 #14 1 40 0 1.464 1.446 0.018 0.116 4.922 C6 #13 H61 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #13 H62 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #13 H63 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 4.9218 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 S1 #1 C4 2 15 1 0 98.748 97.853 0.895 0.023 1.321 C2 C1 #2 N1 2 4 42 1 177.720 180.000 -2.280 0.054 0.474 C1 C2 #3 C3 4 2 2 1 122.613 121.053 1.560 0.048 0.902 C1 C2 #3 C7 4 2 37 2 115.226 121.093 -5.867 0.679 0.864 C3 C2 #3 C7 2 2 37 1 122.144 117.508 4.636 0.273 0.598 S1 C3 #4 C2 15 2 2 0 117.521 121.553 -4.032 0.341 0.931 S1 C3 #4 N2 15 2 40 0 118.627 128.924 -10.297 2.230 0.895 C2 C3 #4 N2 2 2 40 0 123.836 126.830 -2.994 0.155 0.773 C2 C7 #5 C8 2 37 37 1 120.679 119.695 0.984 0.015 0.712 C2 C7 #5 C12 2 37 37 1 120.489 119.695 0.794 0.010 0.712 C8 C7 #5 C12 37 37 37 0 118.811 119.977 -1.166 0.020 0.669 C7 C8 #6 C9 37 37 37 0 120.577 119.977 0.600 0.005 0.669 C7 C8 #6 H8 37 37 5 0 120.225 120.571 -0.346 0.001 0.563 C9 C8 #6 H8 37 37 5 0 119.198 120.571 -1.373 0.024 0.563 C8 C9 #7 C10 37 37 37 0 120.035 119.977 0.058 0.000 0.669 C8 C9 #7 H9 37 37 5 0 119.903 120.571 -0.668 0.006 0.563 C10 C9 #7 H9 37 37 5 0 120.062 120.571 -0.509 0.003 0.563 C9 C10 #8 C11 37 37 37 0 119.999 119.977 0.022 0.000 0.669 C9 C10 #8 H10 37 37 5 0 119.990 120.571 -0.581 0.004 0.563 C11 C10 #8 H10 37 37 5 0 120.011 120.571 -0.560 0.004 0.563 C10 C11 #9 C12 37 37 37 0 120.086 119.977 0.109 0.000 0.669 C10 C11 #9 H11 37 37 5 0 119.962 120.571 -0.609 0.005 0.563 C12 C11 #9 H11 37 37 5 0 119.951 120.571 -0.620 0.005 0.563 C7 C12 #10 C11 37 37 37 0 120.488 119.977 0.511 0.004 0.669 C7 C12 #10 H12 37 37 5 0 120.652 120.571 0.081 0.000 0.563 C11 C12 #10 H12 37 37 5 0 118.859 120.571 -1.712 0.037 0.563 S1 C4 #11 H41 15 1 5 0 110.560 109.609 0.951 0.011 0.576 S1 C4 #11 H42 15 1 5 0 109.229 109.609 -0.380 0.002 0.576 S1 C4 #11 H43 15 1 5 0 110.682 109.609 1.073 0.014 0.576 H41 C4 #11 H42 5 1 5 0 108.540 108.836 -0.296 0.001 0.516 H41 C4 #11 H43 5 1 5 0 109.275 108.836 0.439 0.002 0.516 H42 C4 #11 H43 5 1 5 0 108.501 108.836 -0.335 0.001 0.516 N2 C5 #12 H51 40 1 5 0 112.366 109.870 2.496 0.096 0.719 N2 C5 #12 H52 40 1 5 0 110.489 109.870 0.619 0.006 0.719 N2 C5 #12 H53 40 1 5 0 110.078 109.870 0.208 0.001 0.719 H51 C5 #12 H52 5 1 5 0 106.659 108.836 -2.177 0.054 0.516 H51 C5 #12 H53 5 1 5 0 108.907 108.836 0.071 0.000 0.516 H52 C5 #12 H53 5 1 5 0 108.199 108.836 -0.637 0.005 0.516 N2 C6 #13 H61 40 1 5 0 111.126 109.870 1.256 0.025 0.719 N2 C6 #13 H62 40 1 5 0 110.439 109.870 0.569 0.005 0.719 N2 C6 #13 H63 40 1 5 0 110.842 109.870 0.972 0.015 0.719 H61 C6 #13 H62 5 1 5 0 106.926 108.836 -1.910 0.042 0.516 H61 C6 #13 H63 5 1 5 0 109.195 108.836 0.359 0.001 0.516 H62 C6 #13 H63 5 1 5 0 108.187 108.836 -0.649 0.005 0.516 C3 N2 #14 C5 2 40 1 0 121.655 118.873 2.782 0.166 0.998 C3 N2 #14 C6 2 40 1 0 121.695 118.873 2.822 0.171 0.998 C5 N2 #14 C6 1 40 1 0 113.686 113.703 -0.017 0.000 1.064 TOTAL ANGLE STRAIN ENERGY = 4.5676 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 S1 #1 C4 2 15 1 0 98.748 0.895 0.069 0.047 0.300 C4 S1 #1 C3 1 15 2 0 98.748 0.895 0.003 0.002 0.300 C1 C2 #3 C3 4 2 2 2 122.613 1.560 0.020 0.024 0.300 C3 C2 #3 C1 2 2 4 2 122.613 1.560 0.034 0.039 0.300 C1 C2 #3 C7 4 2 37 3 115.226 -5.867 0.020 -0.090 0.300 C7 C2 #3 C1 37 2 4 3 115.226 -5.867 0.036 -0.161 0.300 C3 C2 #3 C7 2 2 37 2 122.144 4.636 0.034 0.056 0.143 C7 C2 #3 C3 37 2 2 2 122.144 4.636 0.036 0.073 0.172 S1 C3 #4 C2 15 2 2 0 117.521 -4.032 0.069 -0.351 0.500 C2 C3 #4 S1 2 2 15 0 117.521 -4.032 0.034 -0.102 0.300 S1 C3 #4 N2 15 2 40 0 118.627 -10.297 0.069 -0.897 0.500 N2 C3 #4 S1 40 2 15 0 118.627 -10.297 0.044 -0.338 0.300 C2 C3 #4 N2 2 2 40 0 123.836 -2.994 0.034 -0.073 0.289 N2 C3 #4 C2 40 2 2 0 123.836 -2.994 0.044 -0.128 0.390 C2 C7 #5 C8 2 37 37 1 120.679 0.984 0.036 0.029 0.321 C8 C7 #5 C2 37 37 2 1 120.679 0.984 0.030 0.017 0.235 C2 C7 #5 C12 2 37 37 1 120.489 0.794 0.036 0.023 0.321 C12 C7 #5 C2 37 37 2 1 120.489 0.794 0.030 0.014 0.235 C8 C7 #5 C12 37 37 37 0 118.811 -1.166 0.030 0.036 -0.411 C12 C7 #5 C8 37 37 37 0 118.811 -1.166 0.030 0.036 -0.411 C7 C8 #6 C9 37 37 37 0 120.577 0.600 0.030 -0.018 -0.411 C9 C8 #6 C7 37 37 37 0 120.577 0.600 0.022 -0.014 -0.411 C7 C8 #6 H8 37 37 5 0 120.225 -0.346 0.030 -0.006 0.250 H8 C8 #6 C7 5 37 37 0 120.225 -0.346 0.004 -0.001 0.279 C9 C8 #6 H8 37 37 5 0 119.198 -1.373 0.022 -0.019 0.250 H8 C8 #6 C9 5 37 37 0 119.198 -1.373 0.004 -0.004 0.279 C8 C9 #7 C10 37 37 37 0 120.035 0.058 0.022 -0.001 -0.411 C10 C9 #7 C8 37 37 37 0 120.035 0.058 0.019 -0.001 -0.411 C8 C9 #7 H9 37 37 5 0 119.903 -0.668 0.022 -0.009 0.250 H9 C9 #7 C8 5 37 37 0 119.903 -0.668 0.003 -0.001 0.279 C10 C9 #7 H9 37 37 5 0 120.062 -0.509 0.019 -0.006 0.250 H9 C9 #7 C10 5 37 37 0 120.062 -0.509 0.003 -0.001 0.279 C9 C10 #8 C11 37 37 37 0 119.999 0.022 0.019 0.000 -0.411 C11 C10 #8 C9 37 37 37 0 119.999 0.022 0.020 0.000 -0.411 C9 C10 #8 H10 37 37 5 0 119.990 -0.581 0.019 -0.007 0.250 H10 C10 #8 C9 5 37 37 0 119.990 -0.581 0.003 -0.001 0.279 C11 C10 #8 H10 37 37 5 0 120.011 -0.560 0.020 -0.007 0.250 H10 C10 #8 C11 5 37 37 0 120.011 -0.560 0.003 -0.001 0.279 C10 C11 #9 C12 37 37 37 0 120.086 0.109 0.020 -0.002 -0.411 C12 C11 #9 C10 37 37 37 0 120.086 0.109 0.023 -0.003 -0.411 C10 C11 #9 H11 37 37 5 0 119.962 -0.609 0.020 -0.008 0.250 H11 C11 #9 C10 5 37 37 0 119.962 -0.609 0.003 -0.001 0.279 C12 C11 #9 H11 37 37 5 0 119.951 -0.620 0.023 -0.009 0.250 H11 C11 #9 C12 5 37 37 0 119.951 -0.620 0.003 -0.001 0.279 C7 C12 #10 C11 37 37 37 0 120.488 0.511 0.030 -0.016 -0.411 C11 C12 #10 C7 37 37 37 0 120.488 0.511 0.023 -0.012 -0.411 C7 C12 #10 H12 37 37 5 0 120.652 0.081 0.030 0.002 0.250 H12 C12 #10 C7 5 37 37 0 120.652 0.081 0.004 0.000 0.279 C11 C12 #10 H12 37 37 5 0 118.859 -1.712 0.023 -0.024 0.250 H12 C12 #10 C11 5 37 37 0 118.859 -1.712 0.004 -0.005 0.279 S1 C4 #11 H41 15 1 5 0 110.560 0.951 0.003 0.002 0.255 H41 C4 #11 S1 5 1 15 0 110.560 0.951 0.001 0.000 0.018 S1 C4 #11 H42 15 1 5 0 109.229 -0.380 0.003 -0.001 0.255 H42 C4 #11 S1 5 1 15 0 109.229 -0.380 0.000 0.000 0.018 S1 C4 #11 H43 15 1 5 0 110.682 1.073 0.003 0.002 0.255 H43 C4 #11 S1 5 1 15 0 110.682 1.073 0.000 0.000 0.018 H41 C4 #11 H42 5 1 5 0 108.540 -0.296 0.001 0.000 0.115 H42 C4 #11 H41 5 1 5 0 108.540 -0.296 0.000 0.000 0.115 H41 C4 #11 H43 5 1 5 0 109.275 0.439 0.001 0.000 0.115 H43 C4 #11 H41 5 1 5 0 109.275 0.439 0.000 0.000 0.115 H42 C4 #11 H43 5 1 5 0 108.501 -0.335 0.000 0.000 0.115 H43 C4 #11 H42 5 1 5 0 108.501 -0.335 0.000 0.000 0.115 N2 C5 #12 H51 40 1 5 0 112.366 2.496 0.020 0.042 0.335 H51 C5 #12 N2 5 1 40 0 112.366 2.496 0.002 0.000 0.023 N2 C5 #12 H52 40 1 5 0 110.489 0.619 0.020 0.011 0.335 H52 C5 #12 N2 5 1 40 0 110.489 0.619 0.003 0.000 0.023 N2 C5 #12 H53 40 1 5 0 110.078 0.208 0.020 0.004 0.335 H53 C5 #12 N2 5 1 40 0 110.078 0.208 0.001 0.000 0.023 H51 C5 #12 H52 5 1 5 0 106.659 -2.177 0.002 -0.001 0.115 H52 C5 #12 H51 5 1 5 0 106.659 -2.177 0.003 -0.002 0.115 H51 C5 #12 H53 5 1 5 0 108.907 0.071 0.002 0.000 0.115 H53 C5 #12 H51 5 1 5 0 108.907 0.071 0.001 0.000 0.115 H52 C5 #12 H53 5 1 5 0 108.199 -0.637 0.003 -0.001 0.115 H53 C5 #12 H52 5 1 5 0 108.199 -0.637 0.001 0.000 0.115 N2 C6 #13 H61 40 1 5 0 111.126 1.256 0.018 0.019 0.335 H61 C6 #13 N2 5 1 40 0 111.126 1.256 0.002 0.000 0.023 N2 C6 #13 H62 40 1 5 0 110.439 0.569 0.018 0.009 0.335 H62 C6 #13 N2 5 1 40 0 110.439 0.569 0.003 0.000 0.023 N2 C6 #13 H63 40 1 5 0 110.842 0.972 0.018 0.015 0.335 H63 C6 #13 N2 5 1 40 0 110.842 0.972 0.002 0.000 0.023 H61 C6 #13 H62 5 1 5 0 106.926 -1.910 0.002 -0.001 0.115 H62 C6 #13 H61 5 1 5 0 106.926 -1.910 0.003 -0.002 0.115 H61 C6 #13 H63 5 1 5 0 109.195 0.359 0.002 0.000 0.115 H63 C6 #13 H61 5 1 5 0 109.195 0.359 0.002 0.000 0.115 H62 C6 #13 H63 5 1 5 0 108.187 -0.649 0.003 -0.001 0.115 H63 C6 #13 H62 5 1 5 0 108.187 -0.649 0.002 0.000 0.115 C3 N2 #14 C5 2 40 1 0 121.655 2.782 0.044 0.091 0.300 C5 N2 #14 C3 1 40 2 0 121.655 2.782 0.020 0.042 0.300 C3 N2 #14 C6 2 40 1 0 121.695 2.822 0.044 0.093 0.300 C6 N2 #14 C3 1 40 2 0 121.695 2.822 0.018 0.039 0.300 C5 N2 #14 C6 1 40 1 0 113.686 -0.017 0.020 0.000 0.300 C6 N2 #14 C5 1 40 1 0 113.686 -0.017 0.018 0.000 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -1.5624 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 C3 C7 #5 4 2 2 37 -1.323 0.001 0.020 C1 C2 C7 C3 #4 4 2 37 2 1.231 0.001 0.020 C3 C2 C7 C1 #2 2 2 37 4 -1.316 0.001 0.020 S1 C3 C2 N2 #14 15 2 2 40 1.207 0.001 0.020 S1 C3 N2 C2 #3 15 2 40 2 -1.219 0.001 0.020 C2 C3 N2 S1 #1 2 2 40 15 1.288 0.001 0.020 C2 C7 C8 C12 #10 2 37 37 37 -1.477 0.001 0.031 C2 C7 C12 C8 #6 2 37 37 37 1.474 0.001 0.031 C8 C7 C12 C2 #3 37 37 37 2 -1.449 0.001 0.031 C7 C8 C9 H8 #16 37 37 37 5 -0.290 0.000 0.015 C7 C8 H8 C9 #7 37 37 5 37 0.289 0.000 0.015 C9 C8 H8 C7 #5 37 37 5 37 -0.286 0.000 0.015 C8 C9 C10 H9 #17 37 37 37 5 0.202 0.000 0.015 C8 C9 H9 C10 #8 37 37 5 37 -0.201 0.000 0.015 C10 C9 H9 C8 #6 37 37 5 37 0.202 0.000 0.015 C9 C10 C11 H10 #18 37 37 37 5 0.328 0.000 0.015 C9 C10 H10 C11 #9 37 37 5 37 -0.328 0.000 0.015 C11 C10 H10 C9 #7 37 37 5 37 0.328 0.000 0.015 C10 C11 C12 H11 #19 37 37 37 5 0.321 0.000 0.015 C10 C11 H11 C12 #10 37 37 5 37 -0.321 0.000 0.015 C12 C11 H11 C10 #8 37 37 5 37 0.321 0.000 0.015 C7 C12 C11 H12 #20 37 37 37 5 0.000 0.000 0.015 C7 C12 H12 C11 #9 37 37 5 37 0.000 0.000 0.015 C11 C12 H12 C7 #5 37 37 5 37 0.000 0.000 0.015 C3 N2 C5 C6 #13 2 40 1 1 -17.514 -0.034 -0.005 C3 N2 C6 C5 #12 2 40 1 1 17.522 -0.034 -0.005 C5 N2 C6 C3 #4 1 40 1 2 -16.244 -0.029 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0873 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C3 #4 C2 #3 C1 15 2 2 4 0 3.875 0.055 0.000 12.000 0.000 S1 C3 #4 C2 #3 C7 15 2 2 37 0 -174.563 0.108 0.000 12.000 0.000 S1 C3 #4 N2 #14 C5 15 2 40 1 0 -126.789 2.373 0.000 3.700 0.000 S1 C3 #4 N2 #14 C6 15 2 40 1 0 32.498 1.068 0.000 3.700 0.000 C1 C2 #3 C3 #4 N2 4 2 2 40 0 -177.578 0.021 0.000 12.000 0.000 C1 C2 #3 C7 #5 C8 4 2 37 37 1 -116.825 1.593 0.000 2.000 0.000 C1 C2 #3 C7 #5 C12 4 2 37 37 1 61.462 1.544 0.000 2.000 0.000 C2 C3 #4 S1 #1 C4 2 2 15 1 0 -104.120 1.338 0.000 1.423 0.000 C2 C3 #4 N2 #14 C5 2 2 40 1 0 54.679 2.463 0.000 3.700 0.000 C2 C3 #4 N2 #14 C6 2 2 40 1 0 -146.034 1.155 0.000 3.700 0.000 C2 C7 #5 C8 #6 C9 2 37 37 37 0 179.124 0.002 0.000 7.000 0.000 C2 C7 #5 C8 #6 H8 2 37 37 5 0 -1.212 0.003 0.000 7.000 0.000 C2 C7 #5 C12 #10 C11 2 37 37 37 0 -179.098 0.002 0.000 7.000 0.000 C2 C7 #5 C12 #10 H12 2 37 37 5 0 0.953 0.002 0.000 7.000 0.000 C3 S1 #1 C4 #11 H41 2 15 1 5 0 59.392 0.000 0.000 0.000 0.400 C3 S1 #1 C4 #11 H42 2 15 1 5 0 178.764 0.000 0.000 0.000 0.400 C3 S1 #1 C4 #11 H43 2 15 1 5 0 -61.836 0.001 0.000 0.000 0.400 C3 C2 #3 C7 #5 C8 2 2 37 37 1 61.721 1.197 0.000 1.542 0.434 C3 C2 #3 C7 #5 C12 2 2 37 37 1 -119.993 1.591 0.000 1.542 0.434 C3 N2 #14 C5 #12 H51 2 40 1 5 0 4.129 0.247 0.000 0.000 0.250 C3 N2 #14 C5 #12 H52 2 40 1 5 0 123.121 0.248 0.000 0.000 0.250 C3 N2 #14 C5 #12 H53 2 40 1 5 0 -117.436 0.249 0.000 0.000 0.250 C3 N2 #14 C6 #13 H61 2 40 1 5 0 40.013 0.062 0.000 0.000 0.250 C3 N2 #14 C6 #13 H62 2 40 1 5 0 158.508 0.071 0.000 0.000 0.250 C3 N2 #14 C6 #13 H63 2 40 1 5 0 -81.605 0.072 0.000 0.000 0.250 C7 C2 #3 C3 #4 N2 37 2 2 40 0 3.984 0.058 0.000 12.000 0.000 C7 C8 #6 C9 #7 C10 37 37 37 37 0 -0.373 0.000 0.000 7.000 0.000 C7 C8 #6 C9 #7 H9 37 37 37 5 0 179.859 0.000 0.000 7.000 0.000 C7 C12 #10 C11 #9 C10 37 37 37 37 0 0.317 0.000 0.000 7.000 0.000 C7 C12 #10 C11 #9 H11 37 37 37 5 0 179.946 0.000 0.000 7.000 0.000 C8 C7 #5 C12 #10 C11 37 37 37 37 0 -0.781 0.001 0.000 7.000 0.000 C8 C7 #5 C12 #10 H12 37 37 37 5 0 179.271 0.001 0.000 7.000 0.000 C8 C9 #7 C10 #8 C11 37 37 37 37 0 -0.105 0.000 0.000 7.000 0.000 C8 C9 #7 C10 #8 H10 37 37 37 5 0 -179.727 0.000 0.000 7.000 0.000 C9 C8 #6 C7 #5 C12 37 37 37 37 0 0.809 0.001 0.000 7.000 0.000 C9 C10 #8 C11 #9 C12 37 37 37 37 0 0.133 0.000 0.000 7.000 0.000 C9 C10 #8 C11 #9 H11 37 37 37 5 0 -179.496 0.001 0.000 7.000 0.000 C10 C9 #7 C8 #6 H8 37 37 37 5 0 179.959 0.000 0.000 7.000 0.000 C10 C11 #9 C12 #10 H12 37 37 37 5 0 -179.734 0.000 0.000 7.000 0.000 C11 C10 #8 C9 #7 H9 37 37 37 5 0 179.662 0.000 0.000 7.000 0.000 C12 C7 #5 C8 #6 H8 37 37 37 5 0 -179.527 0.000 0.000 7.000 0.000 C12 C11 #9 C10 #8 H10 37 37 37 5 0 179.755 0.000 0.000 7.000 0.000 C4 S1 #1 C3 #4 N2 1 15 2 40 0 77.255 1.354 0.000 1.423 0.000 C5 N2 #14 C6 #13 H61 1 40 1 5 0 -159.181 0.067 0.000 0.000 0.250 C5 N2 #14 C6 #13 H62 1 40 1 5 0 -40.686 0.059 0.000 0.000 0.250 C5 N2 #14 C6 #13 H63 1 40 1 5 0 79.201 0.058 0.000 0.000 0.250 C6 N2 #14 C5 #12 H51 1 40 1 5 0 -156.685 0.082 0.000 0.000 0.250 C6 N2 #14 C5 #12 H52 1 40 1 5 0 -37.694 0.076 0.000 0.000 0.250 C6 N2 #14 C5 #12 H53 1 40 1 5 0 81.749 0.073 0.000 0.000 0.250 H8 C8 #6 C9 #7 H9 5 37 37 5 0 0.192 0.000 0.000 7.000 0.000 H9 C9 #7 C10 #8 H10 5 37 37 5 0 0.040 0.000 0.000 7.000 0.000 H10 C10 #8 C11 #9 H11 5 37 37 5 0 0.126 0.000 0.000 7.000 0.000 H11 C11 #9 C12 #10 H12 5 37 37 5 0 -0.104 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 17.2974 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 39.813 28.377 62.572 -34.195 -5.846 17.283 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #2 S1 #1 2.992 4.629 7.267 -2.638 -13.334 4.268 0.133 C7 #5 S1 #1 4.120 -0.126 0.220 -0.346 -0.561 4.286 0.134 C8 #6 S1 #1 4.814 -0.095 0.029 -0.125 3.389 4.286 0.134 C8 #6 C1 #2 3.532 0.121 0.522 -0.402 -5.133 4.174 0.068 C8 #6 C3 #4 3.170 0.949 1.779 -0.830 -2.332 4.193 0.068 C9 #7 C1 #2 4.715 -0.047 0.014 -0.061 -5.145 4.174 0.068 C9 #7 C2 #3 3.794 -0.024 0.236 -0.260 -0.356 4.193 0.068 C9 #7 C3 #4 4.496 -0.058 0.028 -0.086 -2.203 4.193 0.068 C10 #8 C2 #3 4.293 -0.066 0.050 -0.116 -0.420 4.193 0.068 C10 #8 C7 #5 2.808 3.786 5.585 -1.799 -0.371 4.193 0.068 C11 #9 C1 #2 4.393 -0.062 0.035 -0.097 -5.517 4.174 0.068 C11 #9 C2 #3 3.792 -0.023 0.238 -0.261 -0.356 4.193 0.068 C11 #9 C3 #4 4.787 -0.045 0.012 -0.057 -2.070 4.193 0.068 C11 #9 C8 #6 2.789 4.038 5.914 -1.876 1.974 4.193 0.068 C12 #10 S1 #1 5.116 -0.070 0.013 -0.083 3.191 4.286 0.134 C12 #10 C1 #2 3.089 1.252 2.202 -0.950 -5.857 4.174 0.068 C12 #10 C3 #4 3.572 0.099 0.484 -0.385 -2.073 4.193 0.068 C12 #10 C9 #7 2.791 4.018 5.888 -1.870 1.973 4.193 0.068 C4 #11 C1 #2 3.876 -0.061 0.118 -0.179 9.573 4.053 0.067 C4 #11 C2 #3 3.604 0.009 0.305 -0.296 0.574 4.075 0.067 C5 #12 S1 #1 3.952 -0.109 0.260 -0.370 -7.604 4.180 0.128 C5 #12 C1 #2 4.500 -0.050 0.017 -0.067 13.256 4.053 0.067 C5 #12 C2 #3 3.142 0.706 1.423 -0.717 1.054 4.075 0.067 C5 #12 C7 #5 3.136 0.727 1.453 -0.726 1.093 4.075 0.067 C5 #12 C8 #6 3.481 0.089 0.460 -0.371 -5.207 4.075 0.067 C5 #12 C9 #7 4.267 -0.062 0.037 -0.098 -4.259 4.075 0.067 C5 #12 C10 #8 4.700 -0.042 0.010 -0.052 -3.871 4.075 0.067 C5 #12 C11 #9 4.460 -0.053 0.021 -0.074 -4.076 4.075 0.067 C5 #12 C12 #10 3.715 -0.031 0.212 -0.243 -4.883 4.075 0.067 C5 #12 C4 #11 4.012 -0.067 0.053 -0.120 6.941 3.938 0.068 C6 #13 S1 #1 3.156 1.825 3.406 -1.581 -9.490 4.180 0.128 C6 #13 C2 #3 3.722 -0.033 0.207 -0.240 0.892 4.075 0.067 C6 #13 C7 #5 4.274 -0.061 0.036 -0.097 0.805 4.075 0.067 C6 #13 C8 #6 4.246 -0.062 0.039 -0.102 -4.280 4.075 0.067 C6 #13 C4 #11 3.835 -0.066 0.095 -0.161 7.255 3.938 0.068 N2 #14 C1 #2 3.774 -0.053 0.157 -0.210 -26.861 4.032 0.068 N2 #14 C7 #5 2.946 1.572 2.643 -1.071 -1.979 4.055 0.068 N2 #14 C8 #6 3.221 0.456 1.061 -0.605 12.764 4.055 0.068 N2 #14 C9 #7 4.357 -0.058 0.027 -0.085 9.474 4.055 0.068 N2 #14 C12 #10 3.972 -0.067 0.088 -0.155 10.381 4.055 0.068 N2 #14 C4 #11 3.358 0.081 0.460 -0.379 -14.091 3.914 0.070 N1 #15 S1 #1 3.672 0.027 0.615 -0.589 16.453 4.162 0.130 N1 #15 C3 #4 3.538 0.036 0.366 -0.330 -7.773 4.055 0.068 N1 #15 C7 #5 3.485 0.073 0.437 -0.364 -1.115 4.055 0.068 N1 #15 C8 #6 4.519 -0.050 0.017 -0.067 6.073 4.055 0.068 N1 #15 C12 #10 3.869 -0.061 0.123 -0.185 7.081 4.055 0.068 N1 #15 C4 #11 4.451 -0.047 0.013 -0.060 -9.453 3.914 0.070 H8 #16 C1 #2 3.760 -0.025 0.025 -0.050 6.434 3.763 0.025 H8 #16 C2 #3 2.730 0.635 1.047 -0.411 0.492 3.793 0.025 H8 #16 C3 #4 3.057 0.128 0.327 -0.199 3.222 3.793 0.025 H8 #16 C10 #8 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H8 #16 C11 #9 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H8 #16 C12 #10 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H8 #16 C5 #12 3.656 -0.028 0.023 -0.051 4.961 3.599 0.028 H8 #16 C6 #13 3.744 -0.026 0.017 -0.043 4.846 3.599 0.028 H8 #16 N2 #14 3.034 0.044 0.213 -0.169 -13.537 3.563 0.030 H9 #17 C7 #5 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025 H9 #17 C11 #9 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H9 #17 C12 #10 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H9 #17 H8 #16 2.469 0.060 0.203 -0.143 2.224 2.970 0.022 H10 #18 C7 #5 3.895 -0.024 0.017 -0.041 0.359 3.793 0.025 H10 #18 C8 #6 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H10 #18 C12 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H10 #18 H9 #17 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H11 #19 C7 #5 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025 H11 #19 C8 #6 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H11 #19 C9 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H11 #19 H10 #18 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H12 #20 C1 #2 2.989 0.168 0.392 -0.223 8.066 3.763 0.025 H12 #20 C2 #3 2.734 0.625 1.033 -0.408 0.491 3.793 0.025 H12 #20 C3 #4 3.774 -0.025 0.026 -0.051 2.618 3.793 0.025 H12 #20 C8 #6 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H12 #20 C9 #7 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H12 #20 C10 #8 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H12 #20 N1 #15 3.589 -0.030 0.027 -0.057 -7.626 3.563 0.030 H12 #20 H11 #19 2.465 0.063 0.207 -0.145 2.228 2.970 0.022 H41 #21 C1 #2 3.506 -0.019 0.061 -0.080 0.000 3.763 0.025 H41 #21 C2 #3 3.400 -0.004 0.096 -0.100 0.000 3.793 0.025 H41 #21 C3 #4 2.899 0.295 0.576 -0.280 0.000 3.793 0.025 H41 #21 N2 #14 3.672 -0.029 0.020 -0.049 0.000 3.563 0.030 H42 #22 C3 #4 3.715 -0.024 0.032 -0.056 0.000 3.793 0.025 H43 #23 C2 #3 3.993 -0.022 0.013 -0.035 0.000 3.793 0.025 H43 #23 C3 #4 2.924 0.262 0.527 -0.265 0.000 3.793 0.025 H43 #23 C5 #12 3.496 -0.027 0.041 -0.068 0.000 3.599 0.028 H43 #23 C6 #13 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028 H43 #23 N2 #14 3.061 0.033 0.192 -0.160 0.000 3.563 0.030 H51 #24 S1 #1 4.075 -0.042 0.028 -0.070 0.000 3.929 0.044 H51 #24 C2 #3 2.912 0.278 0.550 -0.272 0.000 3.793 0.025 H51 #24 C3 #4 2.633 0.951 1.470 -0.519 0.000 3.793 0.025 H51 #24 C7 #5 2.850 0.374 0.686 -0.313 0.000 3.793 0.025 H51 #24 C8 #6 3.569 -0.020 0.053 -0.073 0.000 3.793 0.025 H51 #24 C11 #9 3.898 -0.024 0.017 -0.041 0.000 3.793 0.025 H51 #24 C12 #10 3.068 0.120 0.315 -0.195 0.000 3.793 0.025 H51 #24 C4 #11 3.891 -0.023 0.010 -0.034 0.000 3.599 0.028 H51 #24 C6 #13 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028 H52 #25 S1 #1 4.350 -0.034 0.012 -0.046 0.000 3.929 0.044 H52 #25 C3 #4 3.251 0.029 0.163 -0.134 0.000 3.793 0.025 H52 #25 C6 #13 2.573 0.787 1.278 -0.492 0.000 3.599 0.028 H53 #26 C2 #3 3.606 -0.022 0.047 -0.068 0.000 3.793 0.025 H53 #26 C3 #4 3.212 0.043 0.187 -0.145 0.000 3.793 0.025 H53 #26 C7 #5 3.167 0.062 0.221 -0.159 0.000 3.793 0.025 H53 #26 C8 #6 3.123 0.084 0.258 -0.174 0.000 3.793 0.025 H53 #26 C9 #7 3.619 -0.022 0.045 -0.067 0.000 3.793 0.025 H53 #26 C12 #10 3.705 -0.024 0.033 -0.057 0.000 3.793 0.025 H53 #26 C6 #13 2.892 0.154 0.386 -0.232 0.000 3.599 0.028 H61 #27 S1 #1 3.060 0.407 0.857 -0.450 0.000 3.929 0.044 H61 #27 C2 #3 3.846 -0.024 0.021 -0.045 0.000 3.793 0.025 H61 #27 C3 #4 2.716 0.674 1.099 -0.425 0.000 3.793 0.025 H61 #27 C5 #12 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028 H62 #28 S1 #1 4.242 -0.037 0.017 -0.054 0.000 3.929 0.044 H62 #28 C3 #4 3.392 -0.003 0.099 -0.102 0.000 3.793 0.025 H62 #28 C5 #12 2.589 0.732 1.205 -0.472 0.000 3.599 0.028 H62 #28 H52 #25 2.576 0.016 0.125 -0.109 0.000 2.970 0.022 H62 #28 H53 #26 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022 H63 #29 S1 #1 3.140 0.269 0.651 -0.381 0.000 3.929 0.044 H63 #29 C3 #4 2.980 0.197 0.432 -0.235 0.000 3.793 0.025 H63 #29 C4 #11 3.406 -0.024 0.056 -0.080 0.000 3.599 0.028 H63 #29 C5 #12 2.882 0.164 0.402 -0.238 0.000 3.599 0.028 H63 #29 H43 #23 2.742 -0.014 0.059 -0.073 0.000 2.970 0.022 H63 #29 H52 #25 2.631 0.002 0.097 -0.095 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-(5-NITRO-1,3-THIAZOL-2-YL)-2-IMIDAZOLIDINONE NIRIDAZOLE 981051407 New Structure Name/Conformational Index: CIZZUG RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 9 PI PAIR ON SP2-N 11 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C2 #2 C5A N3 #3 N5B C4 #4 C5B C5 #5 C5A N6 #6 NO2 O7 #7 O2N O8 #8 O2N N9 #9 NC=O C10 #10 CONN N11 #11 NC=O C12 #12 CR C13 #13 CR O14 #14 O=CN H4 #15 HC H11 #16 HNCO H121 #17 HC H122 #18 HC H131 #19 HC H132 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C2 #2 63 N3 #3 66 C4 #4 64 C5 #5 63 N6 #6 45 O7 #7 32 O8 #8 32 N9 #9 10 C10 #10 3 N11 #11 10 C12 #12 1 C13 #13 1 O14 #14 7 H4 #15 5 H11 #16 28 H121 #17 5 H122 #18 5 H131 #19 5 H132 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N6 #6 0.000 O7 #7 0.000 O8 #8 0.000 N9 #9 0.000 C10 #10 0.000 N11 #11 0.000 C12 #12 0.000 C13 #13 0.000 O14 #14 0.000 H4 #15 0.000 H11 #16 0.000 H121 #17 0.000 H122 #18 0.000 H131 #19 0.000 H132 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C2 #2 0.442 N3 #3 -0.565 C4 #4 0.077 C5 #5 0.120 N6 #6 0.960 O7 #7 -0.520 O8 #8 -0.520 N9 #9 -0.424 C10 #10 0.690 N11 #11 -0.730 C12 #12 0.300 C13 #13 0.300 O14 #14 -0.570 H4 #15 0.150 H11 #16 0.370 H121 #17 0.000 H122 #18 0.000 H131 #19 0.000 H132 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -49.57594 Bond Stretching 1.13802 Angle Bending 16.25745 Out-of-Plane Bending -0.68183 Stretch-Bend -1.59340 Bond Torsion Rotatable Bonds 0.05248 Ring Bonds 4.64993 Total Torsion 4.70241 Nonbonded vdW Repulsion 28.17613 vdW Attraction -16.54656 Net vdW 11.62957 Electrostatic -81.02817 RMS gradient = 4.37E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #2 44 63 0 1.712 1.717 -0.005 0.006 3.589 S1 #1 C5 #5 44 63 0 1.695 1.717 -0.022 0.134 3.589 C2 #2 N3 #3 63 66 0 1.319 1.313 0.006 0.023 8.326 C2 #2 N9 #9 63 10 0 1.377 1.369 0.008 0.030 6.137 N3 #3 C4 #4 66 64 0 1.384 1.369 0.015 0.071 4.456 C4 #4 C5 #5 64 63 0 1.373 1.377 -0.004 0.009 7.118 C4 #4 H4 #15 64 5 0 1.084 1.080 0.004 0.008 5.506 C5 #5 N6 #6 63 45 0 1.427 1.411 0.016 0.092 5.119 N6 #6 O7 #7 45 32 0 1.237 1.233 0.004 0.009 9.420 N6 #6 O8 #8 45 32 0 1.239 1.233 0.006 0.020 9.420 N9 #9 C10 #10 10 3 0 1.400 1.369 0.031 0.376 5.829 N9 #9 C13 #13 10 1 0 1.447 1.436 0.011 0.037 4.664 C10 #10 N11 #11 3 10 0 1.395 1.369 0.026 0.265 5.829 C10 #10 O14 #14 3 7 0 1.219 1.222 -0.003 0.011 12.950 N11 #11 C12 #12 10 1 0 1.433 1.436 -0.003 0.002 4.664 N11 #11 H11 #16 10 28 0 1.012 1.015 -0.003 0.003 6.663 C12 #12 C13 #13 1 1 0 1.519 1.508 0.011 0.037 4.258 C12 #12 H121 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #12 H122 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #13 H131 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C13 #13 H132 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.1380 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 63 44 63 0 89.546 88.495 1.051 0.047 1.962 S1 C2 #2 N3 44 63 66 0 115.368 114.516 0.852 0.014 0.854 S1 C2 #2 N9 44 63 10 0 122.009 115.732 6.277 0.919 1.112 N3 C2 #2 N9 66 63 10 0 122.621 127.617 -4.996 0.556 0.981 C2 N3 #3 C4 63 66 64 0 109.739 103.779 5.960 0.900 1.206 N3 C4 #4 C5 66 64 63 0 114.522 111.621 2.901 0.188 1.038 N3 C4 #4 H4 66 64 5 0 119.397 120.478 -1.081 0.018 0.699 C5 C4 #4 H4 63 64 5 0 126.080 126.170 -0.090 0.000 0.501 S1 C5 #5 C4 44 63 64 0 110.824 108.480 2.344 0.101 0.853 S1 C5 #5 N6 44 63 45 0 122.231 114.633 7.598 1.348 1.125 C4 C5 #5 N6 64 63 45 0 126.945 122.725 4.220 0.356 0.940 C5 N6 #6 O7 63 45 32 0 118.442 116.765 1.677 0.081 1.335 C5 N6 #6 O8 63 45 32 0 116.140 116.765 -0.625 0.011 1.335 O7 N6 #6 O8 32 45 32 0 125.417 128.036 -2.619 0.225 1.467 C2 N9 #9 C10 63 10 3 0 126.093 115.381 10.712 2.539 1.091 C2 N9 #9 C13 63 10 1 0 123.514 122.185 1.329 0.036 0.949 C10 N9 #9 C13 3 10 1 0 110.239 119.600 -9.361 1.680 0.821 N9 C10 #10 N11 10 3 10 0 107.484 114.923 -7.439 2.057 1.612 N9 C10 #10 O14 10 3 7 0 130.623 127.152 3.471 0.234 0.907 N11 C10 #10 O14 10 3 7 0 121.888 127.152 -5.264 0.571 0.907 C10 N11 #11 C12 3 10 1 0 110.677 119.600 -8.923 1.522 0.821 C10 N11 #11 H11 3 10 28 0 118.407 120.277 -1.870 0.045 0.575 C12 N11 #11 H11 1 10 28 0 125.761 120.066 5.695 0.377 0.552 N11 C12 #12 C13 10 1 1 0 103.569 109.960 -6.391 0.982 1.050 N11 C12 #12 H121 10 1 5 0 110.645 107.646 2.999 0.143 0.740 N11 C12 #12 H122 10 1 5 0 107.843 107.646 0.197 0.001 0.740 C13 C12 #12 H121 1 1 5 0 113.457 110.549 2.908 0.115 0.636 C13 C12 #12 H122 1 1 5 0 111.430 110.549 0.881 0.011 0.636 H121 C12 #12 H122 5 1 5 0 109.630 108.836 0.794 0.007 0.516 N9 C13 #13 C12 10 1 1 0 103.900 109.960 -6.060 0.881 1.050 N9 C13 #13 H131 10 1 5 0 108.260 107.646 0.614 0.006 0.740 N9 C13 #13 H132 10 1 5 0 111.537 107.646 3.891 0.239 0.740 C12 C13 #13 H131 1 1 5 0 111.150 110.549 0.601 0.005 0.636 C12 C13 #13 H132 1 1 5 0 112.111 110.549 1.562 0.034 0.636 H131 C13 #13 H132 5 1 5 0 109.711 108.836 0.875 0.009 0.516 TOTAL ANGLE STRAIN ENERGY = 16.2575 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 63 44 63 0 89.546 1.051 -0.005 -0.008 0.591 C5 S1 #1 C2 63 44 63 0 89.546 1.051 -0.022 -0.035 0.591 S1 C2 #2 N3 44 63 66 0 115.368 0.852 -0.005 -0.006 0.542 N3 C2 #2 S1 66 63 44 0 115.368 0.852 0.006 0.005 0.365 S1 C2 #2 N9 44 63 10 0 122.009 6.277 -0.005 -0.038 0.500 N9 C2 #2 S1 10 63 44 0 122.009 6.277 0.008 0.039 0.300 N3 C2 #2 N9 66 63 10 0 122.621 -4.996 0.006 -0.023 0.300 N9 C2 #2 N3 10 63 66 0 122.621 -4.996 0.008 -0.031 0.300 C2 N3 #3 C4 63 66 64 0 109.739 5.960 0.006 0.020 0.213 C4 N3 #3 C2 64 66 63 0 109.739 5.960 0.015 -0.039 -0.173 N3 C4 #4 C5 66 64 63 0 114.522 2.901 0.015 0.009 0.078 C5 C4 #4 N3 63 64 66 0 114.522 2.901 -0.004 -0.005 0.171 N3 C4 #4 H4 66 64 5 0 119.397 -1.081 0.015 -0.019 0.452 H4 C4 #4 N3 5 64 66 0 119.397 -1.081 0.004 -0.001 0.113 C5 C4 #4 H4 63 64 5 0 126.080 -0.090 -0.004 0.000 0.345 H4 C4 #4 C5 5 64 63 0 126.080 -0.090 0.004 0.000 0.086 S1 C5 #5 C4 44 63 64 0 110.824 2.344 -0.022 -0.076 0.581 C4 C5 #5 S1 64 63 44 0 110.824 2.344 -0.004 -0.010 0.426 S1 C5 #5 N6 44 63 45 0 122.231 7.598 -0.022 -0.213 0.500 N6 C5 #5 S1 45 63 44 0 122.231 7.598 0.016 0.092 0.300 C4 C5 #5 N6 64 63 45 0 126.945 4.220 -0.004 -0.013 0.300 N6 C5 #5 C4 45 63 64 0 126.945 4.220 0.016 0.051 0.300 C5 N6 #6 O7 63 45 32 0 118.442 1.677 0.016 0.020 0.300 O7 N6 #6 C5 32 45 63 0 118.442 1.677 0.004 0.005 0.300 C5 N6 #6 O8 63 45 32 0 116.140 -0.625 0.016 -0.008 0.300 O8 N6 #6 C5 32 45 63 0 116.140 -0.625 0.006 -0.003 0.300 O7 N6 #6 O8 32 45 32 0 125.417 -2.619 0.004 -0.007 0.300 O8 N6 #6 O7 32 45 32 0 125.417 -2.619 0.006 -0.011 0.300 C2 N9 #9 C10 63 10 3 0 126.093 10.712 0.008 0.067 0.300 C10 N9 #9 C2 3 10 63 0 126.093 10.712 0.031 0.249 0.300 C2 N9 #9 C13 63 10 1 0 123.514 1.329 0.008 0.008 0.300 C13 N9 #9 C2 1 10 63 0 123.514 1.329 0.011 0.011 0.300 C10 N9 #9 C13 3 10 1 0 110.239 -9.361 0.031 -0.247 0.340 C13 N9 #9 C10 1 10 3 0 110.239 -9.361 0.011 0.005 -0.021 N9 C10 #10 N11 10 3 10 0 107.484 -7.439 0.031 -0.606 1.050 N11 C10 #10 N9 10 3 10 0 107.484 -7.439 0.026 -0.506 1.050 N9 C10 #10 O14 10 3 7 0 130.623 3.471 0.031 0.095 0.353 O14 C10 #10 N9 7 3 10 0 130.623 3.471 -0.003 -0.023 0.771 N11 C10 #10 O14 10 3 7 0 121.888 -5.264 0.026 -0.120 0.353 O14 C10 #10 N11 7 3 10 0 121.888 -5.264 -0.003 0.034 0.771 C10 N11 #11 C12 3 10 1 0 110.677 -8.923 0.026 -0.197 0.340 C12 N11 #11 C10 1 10 3 0 110.677 -8.923 -0.003 -0.001 -0.021 C10 N11 #11 H11 3 10 28 0 118.407 -1.870 0.026 -0.017 0.137 H11 N11 #11 C10 28 10 3 0 118.407 -1.870 -0.003 0.001 0.066 C12 N11 #11 H11 1 10 28 0 125.761 5.695 -0.003 -0.006 0.155 H11 N11 #11 C12 28 10 1 0 125.761 5.695 -0.003 0.002 -0.051 N11 C12 #12 C13 10 1 1 0 103.569 -6.391 -0.003 0.014 0.338 C13 C12 #12 N11 1 1 10 0 103.569 -6.391 0.011 -0.033 0.187 N11 C12 #12 H121 10 1 5 0 110.645 2.999 -0.003 -0.005 0.261 H121 C12 #12 N11 5 1 10 0 110.645 2.999 0.000 0.000 0.043 N11 C12 #12 H122 10 1 5 0 107.843 0.197 -0.003 0.000 0.261 H122 C12 #12 N11 5 1 10 0 107.843 0.197 0.002 0.000 0.043 C13 C12 #12 H121 1 1 5 0 113.457 2.908 0.011 0.018 0.227 H121 C12 #12 C13 5 1 1 0 113.457 2.908 0.000 0.000 0.070 C13 C12 #12 H122 1 1 5 0 111.430 0.881 0.011 0.006 0.227 H122 C12 #12 C13 5 1 1 0 111.430 0.881 0.002 0.000 0.070 H121 C12 #12 H122 5 1 5 0 109.630 0.794 0.000 0.000 0.115 H122 C12 #12 H121 5 1 5 0 109.630 0.794 0.002 0.000 0.115 N9 C13 #13 C12 10 1 1 0 103.900 -6.060 0.011 -0.054 0.338 C12 C13 #13 N9 1 1 10 0 103.900 -6.060 0.011 -0.032 0.187 N9 C13 #13 H131 10 1 5 0 108.260 0.614 0.011 0.004 0.261 H131 C13 #13 N9 5 1 10 0 108.260 0.614 0.003 0.000 0.043 N9 C13 #13 H132 10 1 5 0 111.537 3.891 0.011 0.027 0.261 H132 C13 #13 N9 5 1 10 0 111.537 3.891 0.001 0.001 0.043 C12 C13 #13 H131 1 1 5 0 111.150 0.601 0.011 0.004 0.227 H131 C13 #13 C12 5 1 1 0 111.150 0.601 0.003 0.000 0.070 C12 C13 #13 H132 1 1 5 0 112.111 1.562 0.011 0.010 0.227 H132 C13 #13 C12 5 1 1 0 112.111 1.562 0.001 0.000 0.070 H131 C13 #13 H132 5 1 5 0 109.711 0.875 0.003 0.001 0.115 H132 C13 #13 H131 5 1 5 0 109.711 0.875 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.5934 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 N3 N9 #9 44 63 66 10 0.421 0.000 0.050 S1 C2 N9 N3 #3 44 63 10 66 -0.449 0.000 0.050 N3 C2 N9 S1 #1 66 63 10 44 0.452 0.000 0.050 N3 C4 C5 H4 #15 66 64 63 5 0.000 0.000 0.043 N3 C4 H4 C5 #5 66 64 5 63 0.000 0.000 0.043 C5 C4 H4 N3 #3 63 64 5 66 0.061 0.000 0.043 S1 C5 C4 N6 #6 44 63 64 45 0.000 0.000 0.050 S1 C5 N6 C4 #4 44 63 45 64 0.062 0.000 0.050 C4 C5 N6 S1 #1 64 63 45 44 -0.066 0.000 0.050 C5 N6 O7 O8 #8 63 45 32 32 0.000 0.000 0.150 C5 N6 O8 O7 #7 63 45 32 32 0.000 0.000 0.150 O7 N6 O8 C5 #5 32 45 32 63 0.000 0.000 0.150 C2 N9 C10 C13 #13 63 10 3 1 4.116 -0.007 -0.020 C2 N9 C13 C10 #10 63 10 1 3 -3.989 -0.007 -0.020 C10 N9 C13 C2 #2 3 10 1 63 3.544 -0.006 -0.020 N9 C10 N11 O14 #14 10 3 10 7 0.644 0.001 0.113 N9 C10 O14 N11 #11 10 3 7 10 -0.810 0.002 0.113 N11 C10 O14 N9 #9 10 3 7 10 0.724 0.001 0.113 C10 N11 C12 H11 #16 3 10 1 28 20.875 -0.191 -0.020 C10 N11 H11 C12 #12 3 10 28 1 -22.273 -0.218 -0.020 C12 N11 H11 C10 #10 1 10 28 3 24.258 -0.258 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6818 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 N3 #3 C4 44 63 66 64 0 0.363 0.000 0.000 7.000 0.000 S1 C2 #2 N9 #9 C10 44 63 10 3 0 -3.731 0.025 0.000 6.000 0.000 S1 C2 #2 N9 #9 C13 44 63 10 1 0 -178.792 0.003 0.000 6.000 0.000 S1 C5 #5 C4 #4 N3 44 63 64 66 0 0.014 0.000 0.000 7.000 0.000 S1 C5 #5 C4 #4 H4 44 63 64 5 0 179.947 0.000 0.000 7.000 0.000 S1 C5 #5 N6 #6 O7 44 63 45 32 0 -0.282 0.000 0.000 1.800 0.000 S1 C5 #5 N6 #6 O8 44 63 45 32 0 179.774 0.000 0.000 1.800 0.000 C2 S1 #1 C5 #5 C4 63 44 63 64 0 0.155 0.000 0.000 7.000 0.000 C2 S1 #1 C5 #5 N6 63 44 63 45 0 -179.912 0.000 0.000 7.000 0.000 C2 N3 #3 C4 #4 C5 63 66 64 63 0 -0.238 0.000 0.000 7.000 0.000 C2 N3 #3 C4 #4 H4 63 66 64 5 0 179.824 0.000 0.000 7.000 0.000 C2 N9 #9 C10 #10 N11 63 10 3 10 0 -178.197 0.006 0.000 6.000 0.000 C2 N9 #9 C10 #10 O14 63 10 3 7 0 2.652 0.013 0.000 6.000 0.000 C2 N9 #9 C13 #13 C12 63 10 1 1 0 -170.245 0.019 0.000 0.000 0.300 C2 N9 #9 C13 #13 H131 63 10 1 5 0 71.522 0.026 0.000 0.000 0.300 C2 N9 #9 C13 #13 H132 63 10 1 5 0 -49.278 0.023 0.000 0.000 0.300 N3 C2 #2 S1 #1 C5 66 63 44 63 0 -0.309 0.000 0.000 7.000 0.000 N3 C2 #2 N9 #9 C10 66 63 10 3 0 176.802 0.019 0.000 6.000 0.000 N3 C2 #2 N9 #9 C13 66 63 10 1 0 1.741 0.006 0.000 6.000 0.000 N3 C4 #4 C5 #5 N6 66 64 63 45 0 -179.915 0.000 0.000 7.000 0.000 C4 N3 #3 C2 #2 N9 64 66 63 10 0 179.863 0.000 0.000 7.000 0.000 C4 C5 #5 N6 #6 O7 64 63 45 32 0 179.640 0.000 0.000 1.800 0.000 C4 C5 #5 N6 #6 O8 64 63 45 32 0 -0.304 0.000 0.000 1.800 0.000 C5 S1 #1 C2 #2 N9 63 44 63 10 0 -179.812 0.000 0.000 7.000 0.000 N6 C5 #5 C4 #4 H4 45 63 64 5 0 0.017 0.000 0.000 7.000 0.000 N9 C10 #10 N11 #11 C12 10 3 10 1 5 -11.075 0.221 0.000 6.000 0.000 N9 C10 #10 N11 #11 H11 10 3 10 28 0 -167.177 0.312 0.000 3.495 1.291 N9 C13 #13 C12 #12 N11 10 1 1 10 5 -19.546 1.245 0.200 -0.800 1.500 N9 C13 #13 C12 #12 H121 10 1 1 5 0 -139.553 0.325 0.000 0.000 0.427 N9 C13 #13 C12 #12 H122 10 1 1 5 0 96.134 0.281 0.000 0.000 0.427 C10 N9 #9 C13 #13 C12 3 10 1 1 5 14.008 0.000 0.000 0.000 0.000 C10 N9 #9 C13 #13 H131 3 10 1 5 0 -104.226 0.507 -2.099 1.363 0.021 C10 N9 #9 C13 #13 H132 3 10 1 5 0 134.974 0.392 -2.099 1.363 0.021 C10 N11 #11 C12 #12 C13 3 10 1 1 5 19.235 0.000 0.000 0.000 0.000 C10 N11 #11 C12 #12 H121 3 10 1 5 0 141.141 0.319 -2.099 1.363 0.021 C10 N11 #11 C12 #12 H122 3 10 1 5 0 -98.964 0.459 -2.099 1.363 0.021 N11 C10 #10 N9 #9 C13 10 3 10 1 5 -2.584 0.012 0.000 6.000 0.000 N11 C12 #12 C13 #13 H131 10 1 1 5 0 96.675 0.287 0.000 0.000 0.427 N11 C12 #12 C13 #13 H132 10 1 1 5 0 -140.126 0.319 0.000 0.000 0.427 C12 N11 #11 C10 #10 O14 1 10 3 7 0 168.166 0.248 -0.319 6.294 -0.147 C13 N9 #9 C10 #10 O14 1 10 3 7 0 178.264 0.005 -0.319 6.294 -0.147 C13 C12 #12 N11 #11 H11 1 1 10 28 0 173.187 0.007 0.552 -0.380 0.326 O14 C10 #10 N11 #11 H11 7 3 10 28 0 12.064 1.226 1.435 4.975 -0.454 H11 N11 #11 C12 #12 H121 28 10 1 5 0 -64.907 -0.434 -0.616 0.000 0.274 H11 N11 #11 C12 #12 H122 28 10 1 5 0 54.988 -0.480 -0.616 0.000 0.274 H121 C12 #12 C13 #13 H131 5 1 1 5 0 -23.331 0.266 0.284 -1.386 0.314 H121 C12 #12 C13 #13 H132 5 1 1 5 0 99.867 -0.993 0.284 -1.386 0.314 H122 C12 #12 C13 #13 H131 5 1 1 5 0 -147.644 -0.199 0.284 -1.386 0.314 H122 C12 #12 C13 #13 H132 5 1 1 5 0 -24.446 0.236 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.7024 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -69.346 11.630 28.176 -16.547 -81.028 0.052 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N6 #6 C2 #2 3.806 -0.046 0.184 -0.230 27.412 4.115 0.069 N6 #6 N3 #3 3.692 -0.063 0.116 -0.180 -36.124 3.850 0.068 O7 #7 S1 #1 2.940 3.018 4.998 -1.980 3.465 4.075 0.120 O7 #7 C2 #2 4.399 -0.048 0.016 -0.064 -17.159 3.955 0.064 O7 #7 C4 #4 3.584 -0.024 0.220 -0.245 -2.751 3.955 0.064 O8 #8 S1 #1 3.841 -0.100 0.253 -0.353 2.663 4.075 0.120 O8 #8 N3 #3 4.161 -0.047 0.012 -0.059 23.179 3.620 0.074 O8 #8 C4 #4 2.798 2.028 3.231 -1.204 -3.511 3.955 0.064 N9 #9 C4 #4 3.530 0.041 0.376 -0.335 -2.278 4.055 0.068 N9 #9 C5 #5 3.754 -0.046 0.179 -0.225 -3.332 4.055 0.068 C10 #10 S1 #1 3.127 2.201 3.943 -1.741 -4.327 4.198 0.129 C10 #10 N3 #3 3.676 -0.063 0.110 -0.172 -26.075 3.823 0.067 C10 #10 C4 #4 4.680 -0.044 0.012 -0.056 3.739 4.095 0.067 C10 #10 C5 #5 4.578 -0.049 0.016 -0.064 5.941 4.095 0.067 N11 #11 S1 #1 4.498 -0.109 0.048 -0.156 4.265 4.162 0.130 N11 #11 C2 #2 3.590 0.008 0.308 -0.300 -22.086 4.055 0.068 C12 #12 S1 #1 4.996 -0.067 0.012 -0.079 -1.580 4.180 0.128 C12 #12 C2 #2 3.667 -0.017 0.248 -0.265 8.890 4.075 0.067 C12 #12 N3 #3 4.325 -0.045 0.012 -0.057 -12.878 3.795 0.067 C13 #13 S1 #1 4.071 -0.125 0.179 -0.305 -1.451 4.180 0.128 C13 #13 N3 #3 2.889 0.858 1.647 -0.789 -14.376 3.795 0.067 C13 #13 C4 #4 4.256 -0.062 0.038 -0.100 1.787 4.075 0.067 O14 #14 S1 #1 2.961 2.349 4.029 -1.681 5.029 4.040 0.113 O14 #14 C2 #2 3.011 0.674 1.342 -0.668 -20.504 3.916 0.061 O14 #14 C12 #12 3.473 -0.046 0.173 -0.218 -12.093 3.747 0.067 O14 #14 C13 #13 3.530 -0.055 0.141 -0.196 -11.899 3.747 0.067 H4 #15 S1 #1 3.590 -0.022 0.138 -0.160 -0.821 3.929 0.044 H4 #15 C2 #2 3.219 0.040 0.183 -0.143 5.053 3.793 0.025 H4 #15 N6 #6 2.881 0.222 0.487 -0.265 12.235 3.667 0.028 H4 #15 O8 #8 2.684 0.219 0.520 -0.301 -9.475 3.368 0.034 H11 #16 C13 #13 3.307 -0.033 0.029 -0.062 8.238 3.276 0.033 H11 #16 O14 #14 2.532 -0.018 0.012 -0.030 -20.340 2.443 0.019 H121 #17 N9 #9 3.227 -0.011 0.102 -0.113 0.000 3.563 0.030 H121 #17 C10 #10 3.189 0.010 0.138 -0.128 0.000 3.633 0.027 H121 #17 H11 #16 2.611 -0.016 0.049 -0.065 0.000 2.792 0.021 H122 #18 N9 #9 2.908 0.123 0.345 -0.223 0.000 3.563 0.030 H122 #18 C10 #10 2.886 0.185 0.429 -0.245 0.000 3.633 0.027 H122 #18 H11 #16 2.520 -0.007 0.076 -0.082 0.000 2.792 0.021 H131 #19 C2 #2 2.855 0.366 0.675 -0.310 0.000 3.793 0.025 H131 #19 N3 #3 3.035 -0.009 0.123 -0.132 0.000 3.368 0.034 H131 #19 C10 #10 2.941 0.132 0.348 -0.216 0.000 3.633 0.027 H131 #19 N11 #11 2.895 0.133 0.362 -0.229 0.000 3.563 0.030 H131 #19 H121 #17 2.385 0.120 0.299 -0.179 0.000 2.970 0.022 H131 #19 H122 #18 3.033 -0.021 0.016 -0.038 0.000 2.970 0.022 H132 #20 C2 #2 2.763 0.551 0.932 -0.381 0.000 3.793 0.025 H132 #20 N3 #3 2.777 0.112 0.348 -0.235 0.000 3.368 0.034 H132 #20 C10 #10 3.177 0.013 0.144 -0.131 0.000 3.633 0.027 H132 #20 N11 #11 3.206 -0.007 0.111 -0.118 0.000 3.563 0.030 H132 #20 H121 #17 2.825 -0.019 0.041 -0.060 0.000 2.970 0.022 H132 #20 H122 #18 2.370 0.133 0.320 -0.186 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-CARBAMOYL-2-ETHOXYCARBONYL-1-METHOXY-AZIRIDINE (ALPHA ISO 981051407 New Structure Name/Conformational Index: COBKIN01 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 O=CN O3 #3 OC=O O4 #4 O=CO N1 #5 NR N2 #6 NC=O C1 #7 CR3R C2 #8 CR3R C3 #9 C=ON C4 #10 COO C5 #11 CR C6 #12 CR C7 #13 CR H1 #14 HNCO H2 #15 HNCO H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 7 O3 #3 6 O4 #4 7 N1 #5 8 N2 #6 10 C1 #7 22 C2 #8 22 C3 #9 3 C4 #10 3 C5 #11 1 C6 #12 1 C7 #13 1 H1 #14 28 H2 #15 28 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.180 O2 #2 -0.570 O3 #3 -0.430 O4 #4 -0.570 N1 #5 -0.416 N2 #6 -0.800 C1 #7 0.158 C2 #8 -0.042 C3 #9 0.630 C4 #10 0.720 C5 #11 0.280 C6 #12 0.000 C7 #13 0.280 H1 #14 0.370 H2 #15 0.370 H3 #16 0.100 H4 #17 0.100 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 9.80522 Bond Stretching 1.21118 Angle Bending 4.80062 Out-of-Plane Bending -0.38862 Stretch-Bend 0.33221 Bond Torsion Rotatable Bonds 0.63547 Ring Bonds 3.96229 Total Torsion 4.59776 Nonbonded vdW Repulsion 30.81228 vdW Attraction -19.69449 Net vdW 11.11779 Electrostatic -11.86574 RMS gradient = 3.07E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #5 6 8 0 1.459 1.450 0.009 0.030 5.059 O1 #1 C7 #13 6 1 0 1.423 1.418 0.005 0.008 5.047 O2 #2 C3 #9 7 3 0 1.225 1.222 0.003 0.006 12.950 O3 #3 C4 #10 6 3 0 1.365 1.355 0.010 0.039 5.801 O3 #3 C5 #11 6 1 0 1.434 1.418 0.016 0.085 5.047 O4 #4 C4 #10 7 3 0 1.225 1.222 0.003 0.008 12.950 N1 #5 C1 #7 8 22 0 1.500 1.457 0.043 0.510 4.223 N1 #5 C2 #8 8 22 0 1.454 1.457 -0.003 0.003 4.223 N2 #6 C3 #9 10 3 0 1.369 1.369 0.000 0.000 5.829 N2 #6 H1 #14 10 28 0 1.012 1.015 -0.003 0.003 6.663 N2 #6 H2 #15 10 28 0 1.010 1.015 -0.005 0.011 6.663 C1 #7 C2 #8 22 22 0 1.520 1.499 0.021 0.118 3.969 C1 #7 C3 #9 22 3 0 1.491 1.465 0.026 0.207 4.593 C1 #7 C4 #10 22 3 0 1.486 1.465 0.021 0.146 4.593 C2 #8 H3 #16 22 5 0 1.084 1.082 0.002 0.002 5.191 C2 #8 H4 #17 22 5 0 1.083 1.082 0.001 0.000 5.191 C5 #11 C6 #12 1 1 0 1.517 1.508 0.009 0.026 4.258 C5 #11 H8 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #11 H9 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #12 H10 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #12 H11 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #12 H12 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #13 H5 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #13 H6 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #13 H7 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.2112 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 C7 8 6 1 0 108.073 105.422 2.651 0.246 1.629 C4 O3 #3 C5 3 6 1 0 115.539 108.055 7.484 1.074 0.923 O1 N1 #5 C1 6 8 22 0 110.308 107.100 3.208 0.321 1.456 O1 N1 #5 C2 6 8 22 0 107.503 107.100 0.403 0.005 1.456 C1 N1 #5 C2 22 8 22 3 61.909 57.087 4.822 0.103 0.209 C3 N2 #6 H1 3 10 28 0 119.259 120.277 -1.018 0.013 0.575 C3 N2 #6 H2 3 10 28 0 117.970 120.277 -2.307 0.068 0.575 H1 N2 #6 H2 28 10 28 0 119.512 115.630 3.882 0.140 0.435 N1 C1 #7 C2 8 22 22 3 57.561 61.507 -3.946 0.062 0.176 N1 C1 #7 C3 8 22 3 0 114.397 112.261 2.136 0.106 1.072 N1 C1 #7 C4 8 22 3 0 117.241 112.261 4.980 0.563 1.072 C2 C1 #7 C3 22 22 3 0 116.967 119.252 -2.285 0.100 0.861 C2 C1 #7 C4 22 22 3 0 118.551 119.252 -0.701 0.009 0.861 C3 C1 #7 C4 3 22 3 0 117.986 122.977 -4.991 0.463 0.819 N1 C2 #8 C1 8 22 22 3 60.530 61.507 -0.977 0.004 0.176 N1 C2 #8 H3 8 22 5 0 118.183 115.758 2.425 0.079 0.621 N1 C2 #8 H4 8 22 5 0 116.307 115.758 0.549 0.004 0.621 C1 C2 #8 H3 22 22 5 0 118.616 117.875 0.741 0.007 0.583 C1 C2 #8 H4 22 22 5 0 118.168 117.875 0.293 0.001 0.583 H3 C2 #8 H4 5 22 5 0 114.554 114.938 -0.384 0.001 0.242 O2 C3 #9 N2 7 3 10 0 121.662 127.152 -5.490 0.622 0.907 O2 C3 #9 C1 7 3 22 0 121.642 121.851 -0.209 0.001 1.093 N2 C3 #9 C1 10 3 22 0 116.688 113.651 3.037 0.213 1.076 O3 C4 #10 O4 6 3 7 0 125.614 124.425 1.189 0.035 1.155 O3 C4 #10 C1 6 3 22 0 111.745 110.826 0.919 0.023 1.276 O4 C4 #10 C1 7 3 22 0 122.633 121.851 0.782 0.015 1.093 O3 C5 #11 C6 6 1 1 0 110.025 108.133 1.892 0.077 0.992 O3 C5 #11 H8 6 1 5 0 111.448 108.577 2.871 0.138 0.781 O3 C5 #11 H9 6 1 5 0 107.005 108.577 -1.572 0.043 0.781 C6 C5 #11 H8 1 1 5 0 111.527 110.549 0.978 0.013 0.636 C6 C5 #11 H9 1 1 5 0 109.619 110.549 -0.930 0.012 0.636 H8 C5 #11 H9 5 1 5 0 107.058 108.836 -1.778 0.036 0.516 C5 C6 #12 H10 1 1 5 0 110.542 110.549 -0.007 0.000 0.636 C5 C6 #12 H11 1 1 5 0 110.785 110.549 0.236 0.001 0.636 C5 C6 #12 H12 1 1 5 0 111.044 110.549 0.495 0.003 0.636 H10 C6 #12 H11 5 1 5 0 108.854 108.836 0.018 0.000 0.516 H10 C6 #12 H12 5 1 5 0 106.864 108.836 -1.972 0.045 0.516 H11 C6 #12 H12 5 1 5 0 108.636 108.836 -0.200 0.000 0.516 O1 C7 #13 H5 6 1 5 0 110.477 108.577 1.900 0.061 0.781 O1 C7 #13 H6 6 1 5 0 110.532 108.577 1.955 0.065 0.781 O1 C7 #13 H7 6 1 5 0 108.263 108.577 -0.314 0.002 0.781 H5 C7 #13 H6 5 1 5 0 110.332 108.836 1.496 0.025 0.516 H5 C7 #13 H7 5 1 5 0 108.545 108.836 -0.291 0.001 0.516 H6 C7 #13 H7 5 1 5 0 108.622 108.836 -0.214 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 4.8006 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 C7 8 6 1 0 108.073 2.651 0.009 0.018 0.300 C7 O1 #1 N1 1 6 8 0 108.073 2.651 0.005 0.009 0.300 C4 O3 #3 C5 3 6 1 0 115.539 7.484 0.010 0.046 0.252 C5 O3 #3 C4 1 6 3 0 115.539 7.484 0.016 -0.045 -0.153 O1 N1 #5 C1 6 8 22 0 110.308 3.208 0.009 0.022 0.300 C1 N1 #5 O1 22 8 6 0 110.308 3.208 0.043 0.103 0.300 O1 N1 #5 C2 6 8 22 0 107.503 0.403 0.009 0.003 0.300 C2 N1 #5 O1 22 8 6 0 107.503 0.403 -0.003 -0.001 0.300 C1 N1 #5 C2 22 8 22 5 61.909 4.822 0.043 0.155 0.300 C2 N1 #5 C1 22 8 22 5 61.909 4.822 -0.003 -0.011 0.300 C3 N2 #6 H1 3 10 28 0 119.259 -1.018 0.000 0.000 0.137 H1 N2 #6 C3 28 10 3 0 119.259 -1.018 -0.003 0.000 0.066 C3 N2 #6 H2 3 10 28 0 117.970 -2.307 0.000 0.000 0.137 H2 N2 #6 C3 28 10 3 0 117.970 -2.307 -0.005 0.002 0.066 H1 N2 #6 H2 28 10 28 0 119.512 3.882 -0.003 -0.002 0.081 H2 N2 #6 H1 28 10 28 0 119.512 3.882 -0.005 -0.004 0.081 N1 C1 #7 C2 8 22 22 5 57.561 -3.946 0.043 -0.127 0.300 C2 C1 #7 N1 22 22 8 5 57.561 -3.946 0.021 -0.062 0.300 N1 C1 #7 C3 8 22 3 0 114.397 2.136 0.043 0.069 0.300 C3 C1 #7 N1 3 22 8 0 114.397 2.136 0.026 0.041 0.300 N1 C1 #7 C4 8 22 3 0 117.241 4.980 0.043 0.160 0.300 C4 C1 #7 N1 3 22 8 0 117.241 4.980 0.021 0.081 0.300 C2 C1 #7 C3 22 22 3 0 116.967 -2.285 0.021 -0.036 0.300 C3 C1 #7 C2 3 22 22 0 116.967 -2.285 0.026 -0.044 0.300 C2 C1 #7 C4 22 22 3 0 118.551 -0.701 0.021 -0.011 0.300 C4 C1 #7 C2 3 22 22 0 118.551 -0.701 0.021 -0.011 0.300 C3 C1 #7 C4 3 22 3 0 117.986 -4.991 0.026 -0.097 0.300 C4 C1 #7 C3 3 22 3 0 117.986 -4.991 0.021 -0.081 0.300 N1 C2 #8 C1 8 22 22 5 60.530 -0.977 -0.003 0.002 0.300 C1 C2 #8 N1 22 22 8 5 60.530 -0.977 0.021 -0.015 0.300 N1 C2 #8 H3 8 22 5 0 118.183 2.425 -0.003 -0.006 0.300 H3 C2 #8 N1 5 22 8 0 118.183 2.425 0.002 0.001 0.100 N1 C2 #8 H4 8 22 5 0 116.307 0.549 -0.003 -0.001 0.300 H4 C2 #8 N1 5 22 8 0 116.307 0.549 0.001 0.000 0.100 C1 C2 #8 H3 22 22 5 0 118.616 0.741 0.021 0.004 0.108 H3 C2 #8 C1 5 22 22 0 118.616 0.741 0.002 0.001 0.181 C1 C2 #8 H4 22 22 5 0 118.168 0.293 0.021 0.002 0.108 H4 C2 #8 C1 5 22 22 0 118.168 0.293 0.001 0.000 0.181 H3 C2 #8 H4 5 22 5 0 114.554 -0.384 0.002 -0.001 0.254 H4 C2 #8 H3 5 22 5 0 114.554 -0.384 0.001 0.000 0.254 O2 C3 #9 N2 7 3 10 0 121.662 -5.490 0.003 -0.027 0.771 N2 C3 #9 O2 10 3 7 0 121.662 -5.490 0.000 0.002 0.353 O2 C3 #9 C1 7 3 22 0 121.642 -0.209 0.003 0.000 0.300 C1 C3 #9 O2 22 3 7 0 121.642 -0.209 0.026 -0.004 0.300 N2 C3 #9 C1 10 3 22 0 116.688 3.037 0.000 -0.001 0.300 C1 C3 #9 N2 22 3 10 0 116.688 3.037 0.026 0.059 0.300 O3 C4 #10 O4 6 3 7 0 125.614 1.189 0.010 0.014 0.494 O4 C4 #10 O3 7 3 6 0 125.614 1.189 0.003 0.005 0.578 O3 C4 #10 C1 6 3 22 0 111.745 0.919 0.010 0.007 0.300 C1 C4 #10 O3 22 3 6 0 111.745 0.919 0.021 0.015 0.300 O4 C4 #10 C1 7 3 22 0 122.633 0.782 0.003 0.002 0.300 C1 C4 #10 O4 22 3 7 0 122.633 0.782 0.021 0.013 0.300 O3 C5 #11 C6 6 1 1 0 110.025 1.892 0.016 0.031 0.417 C6 C5 #11 O3 1 1 6 0 110.025 1.892 0.009 0.008 0.173 O3 C5 #11 H8 6 1 5 0 111.448 2.871 0.016 0.049 0.436 H8 C5 #11 O3 5 1 6 0 111.448 2.871 0.003 0.000 0.013 O3 C5 #11 H9 6 1 5 0 107.005 -1.572 0.016 -0.027 0.436 H9 C5 #11 O3 5 1 6 0 107.005 -1.572 0.002 0.000 0.013 C6 C5 #11 H8 1 1 5 0 111.527 0.978 0.009 0.005 0.227 H8 C5 #11 C6 5 1 1 0 111.527 0.978 0.003 0.001 0.070 C6 C5 #11 H9 1 1 5 0 109.619 -0.930 0.009 -0.005 0.227 H9 C5 #11 C6 5 1 1 0 109.619 -0.930 0.002 0.000 0.070 H8 C5 #11 H9 5 1 5 0 107.058 -1.778 0.003 -0.002 0.115 H9 C5 #11 H8 5 1 5 0 107.058 -1.778 0.002 -0.001 0.115 C5 C6 #12 H10 1 1 5 0 110.542 -0.007 0.009 0.000 0.227 H10 C6 #12 C5 5 1 1 0 110.542 -0.007 0.002 0.000 0.070 C5 C6 #12 H11 1 1 5 0 110.785 0.236 0.009 0.001 0.227 H11 C6 #12 C5 5 1 1 0 110.785 0.236 0.001 0.000 0.070 C5 C6 #12 H12 1 1 5 0 111.044 0.495 0.009 0.003 0.227 H12 C6 #12 C5 5 1 1 0 111.044 0.495 0.002 0.000 0.070 H10 C6 #12 H11 5 1 5 0 108.854 0.018 0.002 0.000 0.115 H11 C6 #12 H10 5 1 5 0 108.854 0.018 0.001 0.000 0.115 H10 C6 #12 H12 5 1 5 0 106.864 -1.972 0.002 -0.001 0.115 H12 C6 #12 H10 5 1 5 0 106.864 -1.972 0.002 -0.001 0.115 H11 C6 #12 H12 5 1 5 0 108.636 -0.200 0.001 0.000 0.115 H12 C6 #12 H11 5 1 5 0 108.636 -0.200 0.002 0.000 0.115 O1 C7 #13 H5 6 1 5 0 110.477 1.900 0.005 0.010 0.436 H5 C7 #13 O1 5 1 6 0 110.477 1.900 0.002 0.000 0.013 O1 C7 #13 H6 6 1 5 0 110.532 1.955 0.005 0.010 0.436 H6 C7 #13 O1 5 1 6 0 110.532 1.955 0.002 0.000 0.013 O1 C7 #13 H7 6 1 5 0 108.263 -0.314 0.005 -0.002 0.436 H7 C7 #13 O1 5 1 6 0 108.263 -0.314 0.000 0.000 0.013 H5 C7 #13 H6 5 1 5 0 110.332 1.496 0.002 0.001 0.115 H6 C7 #13 H5 5 1 5 0 110.332 1.496 0.002 0.001 0.115 H5 C7 #13 H7 5 1 5 0 108.545 -0.291 0.002 0.000 0.115 H7 C7 #13 H5 5 1 5 0 108.545 -0.291 0.000 0.000 0.115 H6 C7 #13 H7 5 1 5 0 108.622 -0.214 0.002 0.000 0.115 H7 C7 #13 H6 5 1 5 0 108.622 -0.214 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3322 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C1 C2 #8 6 8 22 22 -60.455 0.000 0.000 O1 N1 C2 C1 #7 6 8 22 22 58.815 0.000 0.000 C1 N1 C2 O1 #1 22 8 22 6 -67.643 0.000 0.000 C3 N2 H1 H2 #15 3 10 28 28 17.996 -0.135 -0.019 C3 N2 H2 H1 #14 3 10 28 28 -17.769 -0.132 -0.019 H1 N2 H2 C3 #9 28 10 28 3 18.043 -0.136 -0.019 O2 C3 N2 C1 #7 7 3 10 22 -0.853 0.002 0.130 O2 C3 C1 N2 #6 7 3 22 10 0.853 0.002 0.130 N2 C3 C1 O2 #2 10 3 22 7 -0.812 0.002 0.130 O3 C4 O4 C1 #7 6 3 7 22 -0.979 0.003 0.130 O3 C4 C1 O4 #4 6 3 22 7 0.857 0.002 0.130 O4 C4 C1 O3 #3 7 3 22 6 -0.945 0.003 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3886 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #5 C1 #7 C2 6 8 22 22 0 99.555 0.220 0.000 0.000 0.297 O1 N1 #5 C1 #7 C3 6 8 22 3 0 -152.884 0.126 0.000 0.000 0.297 O1 N1 #5 C1 #7 C4 6 8 22 3 0 -8.488 0.283 0.000 0.000 0.297 O1 N1 #5 C2 #8 C1 6 8 22 22 0 -104.134 0.249 0.000 0.000 0.297 O1 N1 #5 C2 #8 H3 6 8 22 5 0 4.610 0.293 0.000 0.000 0.297 O1 N1 #5 C2 #8 H4 6 8 22 5 0 146.870 0.173 0.000 0.000 0.297 O2 C3 #9 N2 #6 H1 7 3 10 28 0 167.293 0.210 1.435 4.975 -0.454 O2 C3 #9 N2 #6 H2 7 3 10 28 0 7.769 1.084 1.435 4.975 -0.454 O2 C3 #9 C1 #7 N1 7 3 22 8 0 -152.056 0.266 0.000 0.400 0.400 O2 C3 #9 C1 #7 C2 7 3 22 22 0 -87.529 0.573 0.000 0.400 0.400 O2 C3 #9 C1 #7 C4 7 3 22 3 0 63.829 0.326 0.000 0.400 0.400 O3 C4 #10 C1 #7 N1 6 3 22 8 0 -77.891 0.000 0.000 0.000 0.000 O3 C4 #10 C1 #7 C2 6 3 22 22 0 -143.892 0.000 0.000 0.000 0.000 O3 C4 #10 C1 #7 C3 6 3 22 3 0 65.210 0.000 0.000 0.000 0.000 O3 C5 #11 C6 #12 H10 6 1 1 5 0 -55.817 0.226 -0.654 1.072 0.279 O3 C5 #11 C6 #12 H11 6 1 1 5 0 -176.571 0.005 -0.654 1.072 0.279 O3 C5 #11 C6 #12 H12 6 1 1 5 0 62.615 0.369 -0.654 1.072 0.279 O4 C4 #10 O3 #3 C5 7 3 6 1 0 -0.251 -0.253 0.682 7.184 -0.935 O4 C4 #10 C1 #7 N1 7 3 22 8 0 101.092 0.695 0.000 0.400 0.400 O4 C4 #10 C1 #7 C2 7 3 22 22 0 35.091 0.280 0.000 0.400 0.400 O4 C4 #10 C1 #7 C3 7 3 22 3 0 -115.807 0.719 0.000 0.400 0.400 N1 O1 #1 C7 #13 H5 8 6 1 5 0 -61.160 0.000 0.000 0.000 0.200 N1 O1 #1 C7 #13 H6 8 6 1 5 0 61.246 0.000 0.000 0.000 0.200 N1 O1 #1 C7 #13 H7 8 6 1 5 0 -179.894 0.000 0.000 0.000 0.200 N1 C1 #7 C2 #8 H3 8 22 22 5 0 -108.039 0.214 0.000 0.000 0.236 N1 C1 #7 C2 #8 H4 8 22 22 5 0 105.952 0.205 0.000 0.000 0.236 N1 C1 #7 C3 #9 N2 8 22 3 10 0 26.990 0.000 0.000 0.000 0.000 N1 C2 #8 C1 #7 C3 8 22 22 3 0 -103.048 0.192 0.000 0.000 0.236 N1 C2 #8 C1 #7 C4 8 22 22 3 0 105.762 0.205 0.000 0.000 0.236 N2 C3 #9 C1 #7 C2 10 3 22 22 0 91.517 0.000 0.000 0.000 0.000 N2 C3 #9 C1 #7 C4 10 3 22 3 0 -117.126 0.000 0.000 0.000 0.000 C1 N1 #5 O1 #1 C7 22 8 6 1 0 134.710 -0.852 0.900 -1.100 -0.500 C1 N1 #5 C2 #8 H3 22 8 22 5 0 108.743 0.272 0.000 0.000 0.297 C1 N1 #5 C2 #8 H4 22 8 22 5 0 -108.996 0.273 0.000 0.000 0.297 C1 C3 #9 N2 #6 H1 22 3 10 28 0 -11.752 0.249 0.000 6.000 0.000 C1 C3 #9 N2 #6 H2 22 3 10 28 0 -171.276 0.138 0.000 6.000 0.000 C1 C4 #10 O3 #3 C5 22 3 6 1 0 178.696 0.003 0.000 5.500 0.000 C2 N1 #5 O1 #1 C7 22 8 6 1 0 -159.479 -0.238 0.900 -1.100 -0.500 C2 N1 #5 C1 #7 C3 22 8 22 3 0 107.561 0.267 0.000 0.000 0.297 C2 N1 #5 C1 #7 C4 22 8 22 3 0 -108.043 0.269 0.000 0.000 0.297 C3 C1 #7 C2 #8 H3 3 22 22 5 0 148.914 0.125 0.000 0.000 0.236 C3 C1 #7 C2 #8 H4 3 22 22 5 0 2.905 0.235 0.000 0.000 0.236 C4 O3 #3 C5 #11 C6 3 6 1 1 0 -86.651 -0.157 -0.547 0.000 0.320 C4 O3 #3 C5 #11 H8 3 6 1 5 0 37.599 0.419 0.572 0.000 -0.304 C4 O3 #3 C5 #11 H9 3 6 1 5 0 154.325 -0.090 0.572 0.000 -0.304 C4 C1 #7 C2 #8 H3 3 22 22 5 0 -2.277 0.235 0.000 0.000 0.236 C4 C1 #7 C2 #8 H4 3 22 22 5 0 -148.286 0.129 0.000 0.000 0.236 H8 C5 #11 C6 #12 H10 5 1 1 5 0 179.978 0.000 0.284 -1.386 0.314 H8 C5 #11 C6 #12 H11 5 1 1 5 0 59.225 -0.808 0.284 -1.386 0.314 H8 C5 #11 C6 #12 H12 5 1 1 5 0 -61.590 -0.862 0.284 -1.386 0.314 H9 C5 #11 C6 #12 H10 5 1 1 5 0 61.594 -0.862 0.284 -1.386 0.314 H9 C5 #11 C6 #12 H11 5 1 1 5 0 -59.159 -0.807 0.284 -1.386 0.314 H9 C5 #11 C6 #12 H12 5 1 1 5 0 -179.974 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.5978 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -0.112 11.118 30.812 -19.694 -11.866 0.635 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 3.092 0.051 0.431 -0.381 8.181 3.558 0.076 O3 #3 O2 #2 3.675 -0.071 0.045 -0.116 21.851 3.526 0.076 O4 #4 O1 #1 3.300 -0.059 0.175 -0.235 10.169 3.526 0.076 O4 #4 O2 #2 3.743 -0.066 0.031 -0.097 28.441 3.493 0.076 N1 #5 O2 #2 3.612 -0.059 0.130 -0.189 16.128 3.805 0.067 N1 #5 O3 #3 3.139 0.257 0.756 -0.499 13.972 3.827 0.069 N1 #5 O4 #4 3.376 0.004 0.296 -0.292 17.236 3.805 0.067 N2 #6 O1 #1 4.051 -0.059 0.025 -0.085 11.661 3.742 0.071 N2 #6 O3 #3 3.633 -0.069 0.104 -0.173 31.018 3.742 0.071 N2 #6 N1 #5 2.794 2.336 3.704 -1.368 29.139 3.962 0.072 C2 #8 O2 #2 3.281 0.044 0.372 -0.328 1.790 3.776 0.066 C2 #8 O3 #3 3.676 -0.064 0.102 -0.166 1.207 3.799 0.067 C2 #8 O4 #4 2.975 0.504 1.121 -0.617 1.971 3.776 0.066 C2 #8 N2 #6 3.351 0.106 0.504 -0.399 2.461 3.938 0.070 C3 #9 O1 #1 3.728 -0.066 0.085 -0.152 -7.476 3.799 0.067 C3 #9 O3 #3 3.031 0.419 1.001 -0.582 -21.900 3.799 0.067 C3 #9 O4 #4 3.476 -0.040 0.186 -0.225 -25.365 3.776 0.066 C4 #10 O1 #1 2.694 2.056 3.292 -1.236 -11.761 3.799 0.067 C4 #10 O2 #2 3.101 0.239 0.711 -0.472 -32.439 3.776 0.066 C4 #10 N2 #6 3.541 -0.016 0.262 -0.279 -39.950 3.938 0.070 C5 #11 O1 #1 4.067 -0.057 0.025 -0.083 -4.065 3.771 0.068 C5 #11 O4 #4 2.712 1.609 2.684 -1.075 -14.389 3.747 0.067 C5 #11 N1 #5 4.436 -0.052 0.017 -0.069 -8.622 3.984 0.070 C5 #11 C1 #7 3.684 -0.049 0.169 -0.218 2.951 3.961 0.068 C5 #11 C3 #9 4.375 -0.052 0.019 -0.071 13.236 3.961 0.068 C6 #12 O1 #1 3.884 -0.066 0.046 -0.112 0.000 3.771 0.068 C6 #12 O4 #4 3.283 0.027 0.342 -0.315 0.000 3.747 0.067 C6 #12 C1 #7 4.386 -0.051 0.018 -0.069 0.000 3.961 0.068 C6 #12 C4 #10 3.131 0.493 1.116 -0.623 0.000 3.961 0.068 C7 #13 O3 #3 3.774 -0.068 0.067 -0.135 -10.455 3.771 0.068 C7 #13 N2 #6 4.459 -0.047 0.013 -0.059 -16.495 3.914 0.070 C7 #13 C1 #7 3.514 0.004 0.300 -0.296 3.092 3.961 0.068 C7 #13 C2 #8 3.568 -0.018 0.250 -0.268 -0.810 3.961 0.068 C7 #13 C3 #9 4.544 -0.044 0.011 -0.055 12.751 3.961 0.068 C7 #13 C4 #10 3.813 -0.064 0.110 -0.174 17.331 3.961 0.068 C7 #13 C6 #12 4.281 -0.055 0.023 -0.078 0.000 3.938 0.068 H1 #14 N1 #5 2.371 -0.001 0.069 -0.071 -21.113 2.657 0.017 H1 #14 C1 #7 2.582 0.278 0.599 -0.321 5.532 3.299 0.033 H1 #14 C2 #8 3.283 -0.033 0.035 -0.068 -1.548 3.299 0.033 H2 #15 O2 #2 2.493 -0.019 0.015 -0.033 -20.654 2.443 0.019 H2 #15 C1 #7 3.351 -0.032 0.027 -0.059 4.281 3.299 0.033 H3 #16 O1 #1 2.446 0.704 1.219 -0.515 -1.796 3.325 0.035 H3 #16 O4 #4 2.738 0.091 0.325 -0.234 -6.788 3.280 0.036 H3 #16 C3 #9 3.494 -0.026 0.045 -0.071 4.427 3.633 0.027 H3 #16 C4 #10 2.772 0.338 0.655 -0.316 6.353 3.633 0.027 H3 #16 C7 #13 3.797 -0.025 0.014 -0.040 2.417 3.599 0.028 H4 #17 O1 #1 3.282 -0.035 0.042 -0.077 -1.345 3.325 0.035 H4 #17 O2 #2 3.267 -0.036 0.038 -0.074 -5.706 3.280 0.036 H4 #17 N2 #6 3.395 -0.027 0.055 -0.081 -7.711 3.563 0.030 H4 #17 C3 #9 2.733 0.411 0.757 -0.347 5.637 3.633 0.027 H4 #17 C4 #10 3.500 -0.026 0.044 -0.070 5.051 3.633 0.027 H5 #18 O3 #3 3.412 -0.034 0.025 -0.060 0.000 3.325 0.035 H5 #18 N1 #5 2.589 0.892 1.417 -0.525 0.000 3.667 0.028 H5 #18 C1 #7 3.531 -0.027 0.039 -0.066 0.000 3.633 0.027 H5 #18 C4 #10 3.791 -0.026 0.016 -0.042 0.000 3.633 0.027 H6 #19 N1 #5 2.591 0.886 1.409 -0.523 0.000 3.667 0.028 H6 #19 C2 #8 3.764 -0.026 0.017 -0.044 0.000 3.633 0.027 H7 #20 N1 #5 3.287 -0.005 0.108 -0.113 0.000 3.667 0.028 H8 #21 O4 #4 2.444 0.612 1.097 -0.485 0.000 3.280 0.036 H8 #21 C4 #10 2.537 0.997 1.555 -0.558 0.000 3.633 0.027 H9 #22 C4 #10 3.228 0.001 0.119 -0.118 0.000 3.633 0.027 H10 #23 O1 #1 3.653 -0.028 0.010 -0.038 0.000 3.325 0.035 H10 #23 O3 #3 2.653 0.220 0.525 -0.306 0.000 3.325 0.035 H10 #23 C4 #10 3.538 -0.027 0.038 -0.065 0.000 3.633 0.027 H10 #23 C7 #13 3.684 -0.027 0.021 -0.048 0.000 3.599 0.028 H10 #23 H8 #21 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022 H10 #23 H9 #22 2.502 0.044 0.175 -0.132 0.000 2.970 0.022 H11 #24 O3 #3 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035 H11 #24 H8 #21 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H11 #24 H9 #22 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H12 #25 O1 #1 3.407 -0.034 0.026 -0.060 0.000 3.325 0.035 H12 #25 O3 #3 2.713 0.146 0.411 -0.265 0.000 3.325 0.035 H12 #25 O4 #4 2.824 0.036 0.228 -0.192 0.000 3.280 0.036 H12 #25 C4 #10 2.940 0.133 0.349 -0.217 0.000 3.633 0.027 H12 #25 H8 #21 2.538 0.028 0.149 -0.120 0.000 2.970 0.022 H12 #25 H9 #22 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N'-DICYANO-1,4-NAPHTHOQUINONE-DI-IMINE TETRATHIAFULVALENE 981051407 New Structure Name/Conformational Index: COCXUN RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=N C2 #2 C=C C3 #3 C=C C4 #4 C=N C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CSP C12 #12 CSP N1 #13 NSP N2 #14 N=C N3 #15 NSP N4 #16 N=C H2 #17 HC H3 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 2 C3 #3 2 C4 #4 3 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 4 C12 #12 4 N1 #13 42 N2 #14 9 N3 #15 42 N4 #16 9 H2 #17 5 H3 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000 H2 #17 0.000 H3 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.349 C2 #2 -0.136 C3 #3 -0.136 C4 #4 0.349 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 C9 #9 0.086 C10 #10 0.086 C11 #11 0.663 C12 #12 0.663 N1 #13 -0.557 N2 #14 -0.556 N3 #15 -0.557 N4 #16 -0.556 H2 #17 0.150 H3 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 24.42249 Bond Stretching 2.56512 Angle Bending 8.73227 Out-of-Plane Bending 0.00000 Stretch-Bend 1.17228 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -1.52000 Total Torsion -1.52000 Nonbonded vdW Repulsion 63.16559 vdW Attraction -28.69235 Net vdW 34.47324 Electrostatic -21.00042 RMS gradient = 5.45E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 3 2 1 1.489 1.468 0.021 0.142 4.565 C1 #1 C9 #9 3 37 1 1.491 1.457 0.034 0.351 4.488 C1 #1 N2 #14 3 9 0 1.297 1.290 0.007 0.034 10.077 C2 #2 C3 #3 2 2 0 1.335 1.333 0.002 0.002 9.505 C2 #2 H2 #17 2 5 0 1.086 1.083 0.003 0.003 5.170 C3 #3 C4 #4 2 3 1 1.489 1.468 0.021 0.142 4.565 C3 #3 H3 #18 2 5 0 1.086 1.083 0.003 0.003 5.170 C4 #4 C10 #10 3 37 1 1.491 1.457 0.034 0.353 4.488 C4 #4 N4 #16 3 9 0 1.297 1.290 0.007 0.035 10.077 C5 #5 C6 #6 37 37 0 1.396 1.374 0.022 0.178 5.573 C5 #5 C10 #10 37 37 0 1.406 1.374 0.032 0.388 5.573 C5 #5 H5 #19 37 5 0 1.089 1.084 0.005 0.008 5.306 C6 #6 C7 #7 37 37 0 1.391 1.374 0.017 0.107 5.573 C6 #6 H6 #20 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.178 5.573 C7 #7 H7 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C8 #8 C9 #9 37 37 0 1.406 1.374 0.032 0.389 5.573 C8 #8 H8 #22 37 5 0 1.089 1.084 0.005 0.008 5.306 C9 #9 C10 #10 37 37 0 1.398 1.374 0.024 0.227 5.573 C11 #11 N1 #13 4 42 0 1.158 1.160 -0.002 0.003 16.582 C11 #11 N2 #14 4 9 1 1.337 1.338 -0.001 0.001 7.041 C12 #12 N3 #15 4 42 0 1.159 1.160 -0.001 0.002 16.582 C12 #12 N4 #16 4 9 1 1.337 1.338 -0.001 0.001 7.041 TOTAL BOND STRAIN ENERGY = 2.5651 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C9 2 3 37 2 115.776 112.935 2.841 0.169 0.973 C2 C1 #1 N2 2 3 9 1 125.732 122.253 3.479 0.215 0.831 C9 C1 #1 N2 37 3 9 1 118.492 119.569 -1.077 0.026 0.997 C1 C2 #2 C3 3 2 2 1 122.855 111.297 11.558 1.467 0.545 C1 C2 #2 H2 3 2 5 1 118.289 117.291 0.998 0.011 0.487 C3 C2 #2 H2 2 2 5 0 118.856 121.004 -2.148 0.055 0.535 C2 C3 #3 C4 2 2 3 1 122.861 111.297 11.564 1.469 0.545 C2 C3 #3 H3 2 2 5 0 118.859 121.004 -2.145 0.055 0.535 C4 C3 #3 H3 3 2 5 1 118.280 117.291 0.989 0.010 0.487 C3 C4 #4 C10 2 3 37 2 115.776 112.935 2.841 0.169 0.973 C3 C4 #4 N4 2 3 9 1 125.735 122.253 3.482 0.215 0.831 C10 C4 #4 N4 37 3 9 1 118.489 119.569 -1.080 0.026 0.997 C6 C5 #5 C10 37 37 37 0 120.645 119.977 0.668 0.007 0.669 C6 C5 #5 H5 37 37 5 0 118.513 120.571 -2.058 0.053 0.563 C10 C5 #5 H5 37 37 5 0 120.843 120.571 0.272 0.001 0.563 C5 C6 #6 C7 37 37 37 0 119.893 119.977 -0.084 0.000 0.669 C5 C6 #6 H6 37 37 5 0 120.007 120.571 -0.564 0.004 0.563 C7 C6 #6 H6 37 37 5 0 120.100 120.571 -0.471 0.003 0.563 C6 C7 #7 C8 37 37 37 0 119.892 119.977 -0.085 0.000 0.669 C6 C7 #7 H7 37 37 5 0 120.107 120.571 -0.464 0.003 0.563 C8 C7 #7 H7 37 37 5 0 120.001 120.571 -0.570 0.004 0.563 C7 C8 #8 C9 37 37 37 0 120.648 119.977 0.671 0.007 0.669 C7 C8 #8 H8 37 37 5 0 118.516 120.571 -2.055 0.053 0.563 C9 C8 #8 H8 37 37 5 0 120.836 120.571 0.265 0.001 0.563 C1 C9 #9 C8 3 37 37 1 119.174 114.475 4.699 0.374 0.798 C1 C9 #9 C10 3 37 37 1 121.370 114.475 6.895 0.792 0.798 C8 C9 #9 C10 37 37 37 0 119.456 119.977 -0.521 0.004 0.669 C4 C10 #10 C5 3 37 37 1 119.172 114.475 4.697 0.373 0.798 C4 C10 #10 C9 3 37 37 1 121.361 114.475 6.886 0.790 0.798 C5 C10 #10 C9 37 37 37 0 119.466 119.977 -0.511 0.004 0.669 N1 C11 #11 N2 42 4 9 1 178.619 180.000 -1.381 0.022 0.537 N3 C12 #12 N4 42 4 9 1 178.617 180.000 -1.383 0.023 0.537 C1 N2 #14 C11 3 9 4 1 120.109 113.272 6.837 1.165 1.194 C4 N4 #16 C12 3 9 4 1 120.110 113.272 6.838 1.166 1.194 TOTAL ANGLE STRAIN ENERGY = 8.7323 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C9 2 3 37 3 115.776 2.841 0.021 0.046 0.300 C9 C1 #1 C2 37 3 2 3 115.776 2.841 0.034 0.073 0.300 C2 C1 #1 N2 2 3 9 1 125.732 3.479 0.021 0.042 0.227 N2 C1 #1 C2 9 3 2 1 125.732 3.479 0.007 0.037 0.610 C9 C1 #1 N2 37 3 9 2 118.492 -1.077 0.034 -0.028 0.300 N2 C1 #1 C9 9 3 37 2 118.492 -1.077 0.007 -0.006 0.300 C1 C2 #2 C3 3 2 2 2 122.855 11.558 0.021 0.069 0.112 C3 C2 #2 C1 2 2 3 2 122.855 11.558 0.002 0.008 0.155 C1 C2 #2 H2 3 2 5 1 118.289 0.998 0.021 0.014 0.264 H2 C2 #2 C1 5 2 3 1 118.289 0.998 0.003 0.001 0.156 C3 C2 #2 H2 2 2 5 0 118.856 -2.148 0.002 -0.002 0.207 H2 C2 #2 C3 5 2 2 0 118.856 -2.148 0.003 -0.002 0.157 C2 C3 #3 C4 2 2 3 2 122.861 11.564 0.002 0.008 0.155 C4 C3 #3 C2 3 2 2 2 122.861 11.564 0.021 0.069 0.112 C2 C3 #3 H3 2 2 5 0 118.859 -2.145 0.002 -0.002 0.207 H3 C3 #3 C2 5 2 2 0 118.859 -2.145 0.003 -0.002 0.157 C4 C3 #3 H3 3 2 5 1 118.280 0.989 0.021 0.014 0.264 H3 C3 #3 C4 5 2 3 1 118.280 0.989 0.003 0.001 0.156 C3 C4 #4 C10 2 3 37 3 115.776 2.841 0.021 0.045 0.300 C10 C4 #4 C3 37 3 2 3 115.776 2.841 0.034 0.073 0.300 C3 C4 #4 N4 2 3 9 1 125.735 3.482 0.021 0.042 0.227 N4 C4 #4 C3 9 3 2 1 125.735 3.482 0.007 0.037 0.610 C10 C4 #4 N4 37 3 9 2 118.489 -1.080 0.034 -0.028 0.300 N4 C4 #4 C10 9 3 37 2 118.489 -1.080 0.007 -0.006 0.300 C6 C5 #5 C10 37 37 37 0 120.645 0.668 0.022 -0.015 -0.411 C10 C5 #5 C6 37 37 37 0 120.645 0.668 0.032 -0.022 -0.411 C6 C5 #5 H5 37 37 5 0 118.513 -2.058 0.022 -0.028 0.250 H5 C5 #5 C6 5 37 37 0 118.513 -2.058 0.005 -0.007 0.279 C10 C5 #5 H5 37 37 5 0 120.843 0.272 0.032 0.005 0.250 H5 C5 #5 C10 5 37 37 0 120.843 0.272 0.005 0.001 0.279 C5 C6 #6 C7 37 37 37 0 119.893 -0.084 0.022 0.002 -0.411 C7 C6 #6 C5 37 37 37 0 119.893 -0.084 0.017 0.001 -0.411 C5 C6 #6 H6 37 37 5 0 120.007 -0.564 0.022 -0.008 0.250 H6 C6 #6 C5 5 37 37 0 120.007 -0.564 0.004 -0.002 0.279 C7 C6 #6 H6 37 37 5 0 120.100 -0.471 0.017 -0.005 0.250 H6 C6 #6 C7 5 37 37 0 120.100 -0.471 0.004 -0.001 0.279 C6 C7 #7 C8 37 37 37 0 119.892 -0.085 0.017 0.001 -0.411 C8 C7 #7 C6 37 37 37 0 119.892 -0.085 0.022 0.002 -0.411 C6 C7 #7 H7 37 37 5 0 120.107 -0.464 0.017 -0.005 0.250 H7 C7 #7 C6 5 37 37 0 120.107 -0.464 0.004 -0.001 0.279 C8 C7 #7 H7 37 37 5 0 120.001 -0.570 0.022 -0.008 0.250 H7 C7 #7 C8 5 37 37 0 120.001 -0.570 0.004 -0.002 0.279 C7 C8 #8 C9 37 37 37 0 120.648 0.671 0.022 -0.015 -0.411 C9 C8 #8 C7 37 37 37 0 120.648 0.671 0.032 -0.022 -0.411 C7 C8 #8 H8 37 37 5 0 118.516 -2.055 0.022 -0.028 0.250 H8 C8 #8 C7 5 37 37 0 118.516 -2.055 0.005 -0.007 0.279 C9 C8 #8 H8 37 37 5 0 120.836 0.265 0.032 0.005 0.250 H8 C8 #8 C9 5 37 37 0 120.836 0.265 0.005 0.001 0.279 C1 C9 #9 C8 3 37 37 1 119.174 4.699 0.034 0.072 0.179 C8 C9 #9 C1 37 37 3 1 119.174 4.699 0.032 0.082 0.217 C1 C9 #9 C10 3 37 37 1 121.370 6.895 0.034 0.106 0.179 C10 C9 #9 C1 37 37 3 1 121.370 6.895 0.024 0.092 0.217 C8 C9 #9 C10 37 37 37 0 119.456 -0.521 0.032 0.017 -0.411 C10 C9 #9 C8 37 37 37 0 119.456 -0.521 0.024 0.013 -0.411 C4 C10 #10 C5 3 37 37 1 119.172 4.697 0.034 0.072 0.179 C5 C10 #10 C4 37 37 3 1 119.172 4.697 0.032 0.082 0.217 C4 C10 #10 C9 3 37 37 1 121.361 6.886 0.034 0.106 0.179 C9 C10 #10 C4 37 37 3 1 121.361 6.886 0.024 0.092 0.217 C5 C10 #10 C9 37 37 37 0 119.466 -0.511 0.032 0.017 -0.411 C9 C10 #10 C5 37 37 37 0 119.466 -0.511 0.024 0.013 -0.411 C1 N2 #14 C11 3 9 4 2 120.109 6.837 0.007 0.036 0.300 C11 N2 #14 C1 4 9 3 2 120.109 6.837 -0.001 -0.006 0.300 C4 N4 #16 C12 3 9 4 2 120.110 6.838 0.007 0.036 0.300 C12 N4 #16 C4 4 9 3 2 120.110 6.838 -0.001 -0.006 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1723 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C9 N2 #14 2 3 37 9 0.000 0.000 0.130 C2 C1 N2 C9 #9 2 3 9 37 0.000 0.000 0.130 C9 C1 N2 C2 #2 37 3 9 2 0.000 0.000 0.130 C1 C2 C3 H2 #17 3 2 2 5 0.000 0.000 0.012 C1 C2 H2 C3 #3 3 2 5 2 0.000 0.000 0.012 C3 C2 H2 C1 #1 2 2 5 3 0.000 0.000 0.012 C2 C3 C4 H3 #18 2 2 3 5 0.000 0.000 0.012 C2 C3 H3 C4 #4 2 2 5 3 0.000 0.000 0.012 C4 C3 H3 C2 #2 3 2 5 2 0.000 0.000 0.012 C3 C4 C10 N4 #16 2 3 37 9 0.000 0.000 0.130 C3 C4 N4 C10 #10 2 3 9 37 0.000 0.000 0.130 C10 C4 N4 C3 #3 37 3 9 2 0.000 0.000 0.130 C6 C5 C10 H5 #19 37 37 37 5 0.000 0.000 0.015 C6 C5 H5 C10 #10 37 37 5 37 0.000 0.000 0.015 C10 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #20 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H7 #21 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015 C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H8 #22 37 37 37 5 0.000 0.000 0.015 C7 C8 H8 C9 #9 37 37 5 37 0.000 0.000 0.015 C9 C8 H8 C7 #7 37 37 5 37 0.000 0.000 0.015 C1 C9 C8 C10 #10 3 37 37 37 0.000 0.000 0.027 C1 C9 C10 C8 #8 3 37 37 37 0.000 0.000 0.027 C8 C9 C10 C1 #1 37 37 37 3 0.000 0.000 0.027 C4 C10 C5 C9 #9 3 37 37 37 0.000 0.000 0.027 C4 C10 C9 C5 #5 3 37 37 37 0.000 0.000 0.027 C5 C10 C9 C4 #4 37 37 37 3 0.000 0.000 0.027 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 3 2 2 3 0 -0.004 0.000 0.000 12.000 0.000 C1 C2 #2 C3 #3 H3 3 2 2 5 0 179.998 0.000 0.000 12.000 0.000 C1 C9 #9 C8 #8 C7 3 37 37 37 0 179.997 0.000 0.000 7.000 0.000 C1 C9 #9 C8 #8 H8 3 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 C1 C9 #9 C10 #10 C4 3 37 37 3 0 0.004 0.000 0.000 7.000 0.000 C1 C9 #9 C10 #10 C5 3 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 C2 C1 #1 C9 #9 C8 2 3 37 37 1 180.000 0.000 0.000 2.500 0.000 C2 C1 #1 C9 #9 C10 2 3 37 37 1 -0.003 0.000 0.000 2.500 0.000 C2 C1 #1 N2 #14 C11 2 3 9 4 0 -0.005 0.000 0.000 16.000 0.000 C2 C3 #3 C4 #4 C10 2 2 3 37 1 0.005 0.000 0.000 2.500 0.000 C2 C3 #3 C4 #4 N4 2 2 3 9 1 179.998 0.000 0.296 1.514 0.481 C3 C2 #2 C1 #1 C9 2 2 3 37 1 0.003 0.000 0.000 2.500 0.000 C3 C2 #2 C1 #1 N2 2 2 3 9 1 -179.997 0.000 0.296 1.514 0.481 C3 C4 #4 C10 #10 C5 2 3 37 37 1 179.999 0.000 0.000 2.500 0.000 C3 C4 #4 C10 #10 C9 2 3 37 37 1 -0.005 0.000 0.000 2.500 0.000 C3 C4 #4 N4 #16 C12 2 3 9 4 0 0.005 0.000 0.000 16.000 0.000 C4 C3 #3 C2 #2 H2 3 2 2 5 0 179.996 0.000 0.000 12.000 0.000 C4 C10 #10 C5 #5 C6 3 37 37 37 0 179.997 0.000 0.000 7.000 0.000 C4 C10 #10 C5 #5 H5 3 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 C4 C10 #10 C9 #9 C8 3 37 37 37 0 -179.998 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C5 C10 #10 C4 #4 N4 37 37 3 9 1 0.005 0.000 0.000 2.500 0.000 C5 C10 #10 C9 #9 C8 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C6 C5 #5 C10 #10 C9 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H8 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 C10 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 H5 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C8 C9 #9 C1 #1 N2 37 37 3 9 1 -0.001 0.000 0.000 2.500 0.000 C9 C1 #1 C2 #2 H2 37 3 2 5 1 -179.997 0.000 0.000 2.500 0.000 C9 C1 #1 N2 #14 C11 37 3 9 4 0 179.995 0.000 0.000 16.000 0.000 C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C9 C10 #10 C4 #4 N4 37 37 3 9 1 -179.999 0.000 0.000 2.500 0.000 C9 C10 #10 C5 #5 H5 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C10 C4 #4 C3 #3 H3 37 3 2 5 1 -179.997 0.000 0.000 2.500 0.000 C10 C4 #4 N4 #16 C12 37 3 9 4 0 179.998 0.000 0.000 16.000 0.000 C10 C5 #5 C6 #6 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C10 C9 #9 C1 #1 N2 37 37 3 9 1 179.997 0.000 0.000 2.500 0.000 C10 C9 #9 C8 #8 H8 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 N2 C1 #1 C2 #2 H2 9 3 2 5 1 0.003 -0.760 -0.290 1.519 -0.470 N4 C4 #4 C3 #3 H3 9 3 2 5 1 -0.004 -0.760 -0.290 1.519 -0.470 H2 C2 #2 C3 #3 H3 5 2 2 5 0 -0.002 0.000 0.000 12.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H6 C6 #6 C7 #7 H7 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 H7 C7 #7 C8 #8 H8 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -1.5200 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.473 34.473 63.166 -28.692 -21.000 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.951 1.241 2.187 -0.946 10.133 3.984 0.068 C5 #5 C1 #1 3.802 -0.047 0.170 -0.217 -3.389 4.095 0.067 C5 #5 C2 #2 4.276 -0.067 0.053 -0.119 1.561 4.193 0.068 C5 #5 C3 #3 3.818 -0.031 0.219 -0.250 1.310 4.193 0.068 C6 #6 C1 #1 4.296 -0.062 0.036 -0.098 -4.004 4.095 0.067 C6 #6 C4 #4 3.789 -0.045 0.178 -0.222 -3.400 4.095 0.067 C7 #7 C1 #1 3.789 -0.045 0.178 -0.222 -3.400 4.095 0.067 C7 #7 C4 #4 4.296 -0.062 0.036 -0.098 -4.004 4.095 0.067 C8 #8 C2 #2 3.818 -0.031 0.219 -0.250 1.310 4.193 0.068 C8 #8 C3 #3 4.276 -0.067 0.053 -0.119 1.561 4.193 0.068 C8 #8 C4 #4 3.802 -0.047 0.170 -0.217 -3.389 4.095 0.067 C8 #8 C5 #5 2.782 4.146 6.054 -1.908 1.979 4.193 0.068 C9 #9 C3 #3 2.870 3.035 4.598 -1.564 -0.997 4.193 0.068 C9 #9 C6 #6 2.805 3.817 5.625 -1.808 -1.128 4.193 0.068 C10 #10 C2 #2 2.870 3.033 4.597 -1.563 -0.997 4.193 0.068 C10 #10 C7 #7 2.805 3.818 5.627 -1.809 -1.128 4.193 0.068 C11 #11 C2 #2 2.838 3.250 4.881 -1.632 -7.755 4.174 0.068 C11 #11 C3 #3 4.170 -0.068 0.068 -0.136 -7.075 4.174 0.068 C11 #11 C8 #8 4.132 -0.068 0.077 -0.145 -7.898 4.174 0.068 C11 #11 C9 #9 3.642 0.036 0.365 -0.329 3.856 4.174 0.068 C11 #11 C10 #10 4.801 -0.043 0.011 -0.054 3.913 4.174 0.068 C12 #12 C2 #2 4.170 -0.068 0.068 -0.136 -7.075 4.174 0.068 C12 #12 C3 #3 2.838 3.249 4.880 -1.631 -7.755 4.174 0.068 C12 #12 C5 #5 4.132 -0.068 0.077 -0.145 -7.899 4.174 0.068 C12 #12 C9 #9 4.801 -0.043 0.011 -0.054 3.913 4.174 0.068 C12 #12 C10 #10 3.642 0.036 0.365 -0.329 3.856 4.174 0.068 N1 #13 C1 #1 3.330 0.126 0.541 -0.415 -14.341 3.938 0.070 N1 #13 C2 #2 3.528 0.042 0.378 -0.336 7.011 4.055 0.068 N2 #14 C3 #3 3.681 -0.037 0.197 -0.234 5.032 4.015 0.066 N2 #14 C4 #4 4.246 -0.056 0.022 -0.078 -15.015 3.892 0.069 N2 #14 C7 #7 4.192 -0.062 0.038 -0.100 6.529 4.015 0.066 N2 #14 C8 #8 2.797 2.476 3.847 -1.371 7.297 4.015 0.066 N2 #14 C10 #10 3.674 -0.035 0.202 -0.237 -3.205 4.015 0.066 N3 #15 C3 #3 3.528 0.042 0.378 -0.336 7.010 4.055 0.068 N3 #15 C4 #4 3.330 0.126 0.541 -0.415 -14.341 3.938 0.070 N4 #16 C1 #1 4.247 -0.056 0.022 -0.078 -15.015 3.892 0.069 N4 #16 C2 #2 3.681 -0.037 0.197 -0.234 5.032 4.015 0.066 N4 #16 C5 #5 2.797 2.476 3.847 -1.371 7.297 4.015 0.066 N4 #16 C6 #6 4.192 -0.062 0.038 -0.100 6.529 4.015 0.066 N4 #16 C9 #9 3.674 -0.035 0.202 -0.237 -3.205 4.015 0.066 H2 #17 C4 #4 3.458 -0.024 0.051 -0.076 3.721 3.633 0.027 H2 #17 C9 #9 3.510 -0.016 0.065 -0.082 0.905 3.793 0.025 H2 #17 C10 #10 3.956 -0.023 0.014 -0.037 1.072 3.793 0.025 H2 #17 C11 #11 2.576 1.122 1.701 -0.578 12.578 3.763 0.025 H2 #17 N1 #13 2.919 0.114 0.331 -0.217 -9.348 3.563 0.030 H2 #17 N2 #14 2.763 0.220 0.503 -0.283 -7.384 3.489 0.031 H3 #18 C1 #1 3.458 -0.024 0.051 -0.076 3.721 3.633 0.027 H3 #18 C9 #9 3.956 -0.023 0.014 -0.037 1.072 3.793 0.025 H3 #18 C10 #10 3.510 -0.016 0.065 -0.082 0.905 3.793 0.025 H3 #18 C12 #12 2.576 1.123 1.701 -0.579 12.579 3.763 0.025 H3 #18 N3 #15 2.918 0.114 0.331 -0.217 -9.348 3.563 0.030 H3 #18 N4 #16 2.763 0.220 0.503 -0.283 -7.384 3.489 0.031 H3 #18 H2 #17 2.383 0.122 0.302 -0.180 2.303 2.970 0.022 H5 #19 C4 #4 2.716 0.446 0.807 -0.361 4.719 3.633 0.027 H5 #19 C7 #7 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H5 #19 C8 #8 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H5 #19 C9 #9 3.415 -0.006 0.091 -0.097 0.929 3.793 0.025 H5 #19 C12 #12 3.722 -0.025 0.029 -0.054 8.756 3.763 0.025 H5 #19 N4 #16 2.476 0.948 1.519 -0.572 -10.964 3.489 0.031 H6 #20 C8 #8 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H6 #20 C9 #9 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025 H6 #20 C10 #10 3.419 -0.007 0.090 -0.097 0.928 3.793 0.025 H6 #20 H5 #19 2.459 0.066 0.213 -0.147 2.233 2.970 0.022 H7 #21 C5 #5 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H7 #21 C9 #9 3.419 -0.007 0.090 -0.097 0.928 3.793 0.025 H7 #21 C10 #10 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025 H7 #21 H6 #20 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H8 #22 C1 #1 2.716 0.446 0.807 -0.361 4.719 3.633 0.027 H8 #22 C5 #5 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H8 #22 C6 #6 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H8 #22 C10 #10 3.415 -0.006 0.091 -0.097 0.929 3.793 0.025 H8 #22 C11 #11 3.722 -0.025 0.029 -0.054 8.756 3.763 0.025 H8 #22 N2 #14 2.476 0.948 1.519 -0.572 -10.964 3.489 0.031 H8 #22 H7 #21 2.459 0.066 0.213 -0.147 2.233 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: NAPHTHO(L,2-E)TETRAZOLO(L,5-B)-AS-TRIAZINE 981051407 New Structure Name/Conformational Index: COGDEH RING 1 HAS 4 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 3 has 4 PI electrons SUBRING 4 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 4 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5B N2 #2 N5B N3 #3 N5A N4 #4 NPYL N5 #5 N=C N6 #6 N=C C1 #7 C5A C2 #8 C=N C3 #9 C=N C4 #10 C=C C5 #11 C=C C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CB H4 #18 HC H5 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 66 N2 #2 66 N3 #3 65 N4 #4 39 N5 #5 9 N6 #6 9 C1 #7 63 C2 #8 3 C3 #9 3 C4 #10 2 C5 #11 2 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 37 H4 #18 5 H5 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 N4 #4 0.000 N5 #5 0.000 N6 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 H4 #18 0.000 H5 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.338 N2 #2 0.000 N3 #3 -0.418 N4 #4 0.772 N5 #5 -0.652 N6 #6 -0.576 C1 #7 0.312 C2 #8 0.436 C3 #9 0.364 C4 #10 -0.136 C5 #11 -0.178 C6 #12 0.028 C7 #13 0.086 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 C11 #17 -0.150 H4 #18 0.150 H5 #19 0.150 H8 #20 0.150 H9 #21 0.150 H10 #22 0.150 H11 #23 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 106.99152 Bond Stretching 2.97237 Angle Bending 6.66439 Out-of-Plane Bending 0.00000 Stretch-Bend 1.12766 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -0.68300 Total Torsion -0.68300 Nonbonded vdW Repulsion 58.29673 vdW Attraction -26.97737 Net vdW 31.31936 Electrostatic 65.59074 RMS gradient = 3.08E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 66 66 0 1.377 1.368 0.009 0.021 3.874 N1 #1 C1 #7 66 63 0 1.317 1.313 0.004 0.012 8.326 N2 #2 N3 #3 66 65 0 1.327 1.323 0.004 0.007 7.243 N3 #3 N4 #4 65 39 0 1.338 1.339 -0.001 0.001 5.513 N4 #4 N5 #5 39 9 1 1.353 1.337 0.016 0.080 4.685 N4 #4 C1 #7 39 63 0 1.386 1.364 0.022 0.210 6.301 N5 #5 C2 #8 9 3 0 1.302 1.290 0.012 0.100 10.077 N6 #6 C1 #7 9 63 1 1.361 1.345 0.016 0.121 6.824 N6 #6 C3 #9 9 3 0 1.304 1.290 0.014 0.141 10.077 C2 #8 C3 #9 3 3 1 1.535 1.489 0.046 0.607 4.418 C2 #8 C4 #10 3 2 1 1.478 1.468 0.010 0.032 4.565 C3 #9 C7 #13 3 37 1 1.481 1.457 0.024 0.179 4.488 C4 #10 C5 #11 2 2 0 1.336 1.333 0.003 0.008 9.505 C4 #10 H4 #18 2 5 0 1.085 1.083 0.002 0.001 5.170 C5 #11 C6 #12 2 37 1 1.463 1.449 0.014 0.071 5.007 C5 #11 H5 #19 2 5 0 1.087 1.083 0.004 0.006 5.170 C6 #12 C7 #13 37 37 0 1.401 1.374 0.027 0.278 5.573 C6 #12 C8 #14 37 37 0 1.401 1.374 0.027 0.280 5.573 C7 #13 C11 #17 37 37 0 1.401 1.374 0.027 0.285 5.573 C8 #14 C9 #15 37 37 0 1.397 1.374 0.023 0.207 5.573 C8 #14 H8 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C9 #15 C10 #16 37 37 0 1.393 1.374 0.019 0.141 5.573 C9 #15 H9 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C10 #16 C11 #17 37 37 0 1.394 1.374 0.020 0.159 5.573 C10 #16 H10 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C11 #17 H11 #23 37 5 0 1.088 1.084 0.004 0.007 5.306 TOTAL BOND STRAIN ENERGY = 2.9724 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C1 66 66 63 0 106.338 106.735 -0.397 0.005 1.406 N1 N2 #2 N3 66 66 65 0 111.328 111.306 0.022 0.000 1.932 N2 N3 #3 N4 66 65 39 0 105.165 106.360 -1.195 0.050 1.589 N3 N4 #4 N5 65 39 9 1 122.736 122.487 0.249 0.002 1.170 N3 N4 #4 C1 65 39 63 0 109.902 112.087 -2.185 0.136 1.284 N5 N4 #4 C1 9 39 63 1 127.362 127.725 -0.363 0.003 0.981 N4 N5 #5 C2 39 9 3 1 111.836 108.538 3.298 0.325 1.396 C1 N6 #6 C3 63 9 3 1 115.071 109.989 5.082 0.681 1.247 N1 C1 #7 N4 66 63 39 0 107.268 110.865 -3.597 0.294 1.012 N1 C1 #7 N6 66 63 9 1 131.209 133.020 -1.811 0.066 0.912 N4 C1 #7 N6 39 63 9 1 121.523 121.741 -0.218 0.001 1.068 N5 C2 #8 C3 9 3 3 1 122.872 115.704 7.168 1.123 1.050 N5 C2 #8 C4 9 3 2 1 119.509 122.253 -2.744 0.140 0.831 C3 C2 #8 C4 3 3 2 2 117.619 113.239 4.380 0.390 0.957 N6 C3 #9 C2 9 3 3 1 121.336 115.704 5.632 0.701 1.050 N6 C3 #9 C7 9 3 37 1 120.736 119.569 1.167 0.030 0.997 C2 C3 #9 C7 3 3 37 2 117.928 114.949 2.979 0.178 0.932 C2 C4 #10 C5 3 2 2 1 121.179 111.297 9.882 1.086 0.545 C2 C4 #10 H4 3 2 5 1 116.967 117.291 -0.324 0.001 0.487 C5 C4 #10 H4 2 2 5 0 121.854 121.004 0.850 0.008 0.535 C4 C5 #11 C6 2 2 37 1 122.532 117.508 5.024 0.319 0.598 C4 C5 #11 H5 2 2 5 0 119.564 121.004 -1.440 0.025 0.535 C6 C5 #11 H5 37 2 5 1 117.904 117.423 0.481 0.002 0.491 C5 C6 #12 C7 2 37 37 1 121.442 119.695 1.747 0.047 0.712 C5 C6 #12 C8 2 37 37 1 119.615 119.695 -0.080 0.000 0.712 C7 C6 #12 C8 37 37 37 0 118.943 119.977 -1.034 0.016 0.669 C3 C7 #13 C6 3 37 37 1 119.301 114.475 4.826 0.394 0.798 C3 C7 #13 C11 3 37 37 1 120.180 114.475 5.705 0.547 0.798 C6 C7 #13 C11 37 37 37 0 120.519 119.977 0.542 0.004 0.669 C6 C8 #14 C9 37 37 37 0 120.507 119.977 0.530 0.004 0.669 C6 C8 #14 H8 37 37 5 0 120.801 120.571 0.230 0.001 0.563 C9 C8 #14 H8 37 37 5 0 118.691 120.571 -1.880 0.044 0.563 C8 C9 #15 C10 37 37 37 0 120.172 119.977 0.195 0.001 0.669 C8 C9 #15 H9 37 37 5 0 119.953 120.571 -0.618 0.005 0.563 C10 C9 #15 H9 37 37 5 0 119.875 120.571 -0.696 0.006 0.563 C9 C10 #16 C11 37 37 37 0 119.919 119.977 -0.058 0.000 0.669 C9 C10 #16 H10 37 37 5 0 120.115 120.571 -0.456 0.003 0.563 C11 C10 #16 H10 37 37 5 0 119.966 120.571 -0.605 0.005 0.563 C7 C11 #17 C10 37 37 37 0 119.940 119.977 -0.037 0.000 0.669 C7 C11 #17 H11 37 37 5 0 120.786 120.571 0.215 0.001 0.563 C10 C11 #17 H11 37 37 5 0 119.274 120.571 -1.297 0.021 0.563 TOTAL ANGLE STRAIN ENERGY = 6.6644 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C1 66 66 63 0 106.338 -0.397 0.009 -0.001 0.077 C1 N1 #1 N2 63 66 66 0 106.338 -0.397 0.004 -0.001 0.234 N1 N2 #2 N3 66 66 65 0 111.328 0.022 0.009 0.000 0.101 N3 N2 #2 N1 65 66 66 0 111.328 0.022 0.004 0.000 0.199 N2 N3 #3 N4 66 65 39 0 105.165 -1.195 0.004 -0.003 0.258 N4 N3 #3 N2 39 65 66 0 105.165 -1.195 -0.001 0.001 0.397 N3 N4 #4 N5 65 39 9 1 122.736 0.249 -0.001 0.000 0.300 N5 N4 #4 N3 9 39 65 1 122.736 0.249 0.016 0.003 0.300 N3 N4 #4 C1 65 39 63 0 109.902 -2.185 -0.001 0.003 0.506 C1 N4 #4 N3 63 39 65 0 109.902 -2.185 0.022 -0.090 0.741 N5 N4 #4 C1 9 39 63 1 127.362 -0.363 0.016 -0.004 0.300 C1 N4 #4 N5 63 39 9 1 127.362 -0.363 0.022 -0.006 0.300 N4 N5 #5 C2 39 9 3 2 111.836 3.298 0.016 0.039 0.300 C2 N5 #5 N4 3 9 39 2 111.836 3.298 0.012 0.030 0.300 C1 N6 #6 C3 63 9 3 2 115.071 5.082 0.016 0.061 0.300 C3 N6 #6 C1 3 9 63 2 115.071 5.082 0.014 0.054 0.300 N1 C1 #7 N4 66 63 39 0 107.268 -3.597 0.004 -0.021 0.525 N4 C1 #7 N1 39 63 66 0 107.268 -3.597 0.022 -0.087 0.436 N1 C1 #7 N6 66 63 9 1 131.209 -1.811 0.004 -0.006 0.300 N6 C1 #7 N1 9 63 66 1 131.209 -1.811 0.016 -0.022 0.300 N4 C1 #7 N6 39 63 9 1 121.523 -0.218 0.022 -0.004 0.300 N6 C1 #7 N4 9 63 39 1 121.523 -0.218 0.016 -0.003 0.300 N5 C2 #8 C3 9 3 3 1 122.872 7.168 0.012 0.064 0.300 C3 C2 #8 N5 3 3 9 1 122.872 7.168 0.046 0.247 0.300 N5 C2 #8 C4 9 3 2 1 119.509 -2.744 0.012 -0.050 0.610 C4 C2 #8 N5 2 3 9 1 119.509 -2.744 0.010 -0.016 0.227 C3 C2 #8 C4 3 3 2 3 117.619 4.380 0.046 0.151 0.300 C4 C2 #8 C3 2 3 3 3 117.619 4.380 0.010 0.033 0.300 N6 C3 #9 C2 9 3 3 1 121.336 5.632 0.014 0.060 0.300 C2 C3 #9 N6 3 3 9 1 121.336 5.632 0.046 0.194 0.300 N6 C3 #9 C7 9 3 37 2 120.736 1.167 0.014 0.012 0.300 C7 C3 #9 N6 37 3 9 2 120.736 1.167 0.024 0.021 0.300 C2 C3 #9 C7 3 3 37 3 117.928 2.979 0.046 0.103 0.300 C7 C3 #9 C2 37 3 3 3 117.928 2.979 0.024 0.054 0.300 C2 C4 #10 C5 3 2 2 2 121.179 9.882 0.010 0.028 0.112 C5 C4 #10 C2 2 2 3 2 121.179 9.882 0.003 0.013 0.155 C2 C4 #10 H4 3 2 5 1 116.967 -0.324 0.010 -0.002 0.264 H4 C4 #10 C2 5 2 3 1 116.967 -0.324 0.002 0.000 0.156 C5 C4 #10 H4 2 2 5 0 121.854 0.850 0.003 0.002 0.207 H4 C4 #10 C5 5 2 2 0 121.854 0.850 0.002 0.001 0.157 C4 C5 #11 C6 2 2 37 2 122.532 5.024 0.003 0.006 0.143 C6 C5 #11 C4 37 2 2 2 122.532 5.024 0.014 0.031 0.172 C4 C5 #11 H5 2 2 5 0 119.564 -1.440 0.003 -0.003 0.207 H5 C5 #11 C4 5 2 2 0 119.564 -1.440 0.004 -0.002 0.157 C6 C5 #11 H5 37 2 5 2 117.904 0.481 0.014 0.005 0.288 H5 C5 #11 C6 5 2 37 2 117.904 0.481 0.004 0.001 0.153 C5 C6 #12 C7 2 37 37 1 121.442 1.747 0.014 0.020 0.321 C7 C6 #12 C5 37 37 2 1 121.442 1.747 0.027 0.028 0.235 C5 C6 #12 C8 2 37 37 1 119.615 -0.080 0.014 -0.001 0.321 C8 C6 #12 C5 37 37 2 1 119.615 -0.080 0.027 -0.001 0.235 C7 C6 #12 C8 37 37 37 0 118.943 -1.034 0.027 0.029 -0.411 C8 C6 #12 C7 37 37 37 0 118.943 -1.034 0.027 0.029 -0.411 C3 C7 #13 C6 3 37 37 1 119.301 4.826 0.024 0.052 0.179 C6 C7 #13 C3 37 37 3 1 119.301 4.826 0.027 0.071 0.217 C3 C7 #13 C11 3 37 37 1 120.180 5.705 0.024 0.062 0.179 C11 C7 #13 C3 37 37 3 1 120.180 5.705 0.027 0.085 0.217 C6 C7 #13 C11 37 37 37 0 120.519 0.542 0.027 -0.015 -0.411 C11 C7 #13 C6 37 37 37 0 120.519 0.542 0.027 -0.015 -0.411 C6 C8 #14 C9 37 37 37 0 120.507 0.530 0.027 -0.015 -0.411 C9 C8 #14 C6 37 37 37 0 120.507 0.530 0.023 -0.013 -0.411 C6 C8 #14 H8 37 37 5 0 120.801 0.230 0.027 0.004 0.250 H8 C8 #14 C6 5 37 37 0 120.801 0.230 0.004 0.001 0.279 C9 C8 #14 H8 37 37 5 0 118.691 -1.880 0.023 -0.027 0.250 H8 C8 #14 C9 5 37 37 0 118.691 -1.880 0.004 -0.006 0.279 C8 C9 #15 C10 37 37 37 0 120.172 0.195 0.023 -0.005 -0.411 C10 C9 #15 C8 37 37 37 0 120.172 0.195 0.019 -0.004 -0.411 C8 C9 #15 H9 37 37 5 0 119.953 -0.618 0.023 -0.009 0.250 H9 C9 #15 C8 5 37 37 0 119.953 -0.618 0.004 -0.002 0.279 C10 C9 #15 H9 37 37 5 0 119.875 -0.696 0.019 -0.008 0.250 H9 C9 #15 C10 5 37 37 0 119.875 -0.696 0.004 -0.002 0.279 C9 C10 #16 C11 37 37 37 0 119.919 -0.058 0.019 0.001 -0.411 C11 C10 #16 C9 37 37 37 0 119.919 -0.058 0.020 0.001 -0.411 C9 C10 #16 H10 37 37 5 0 120.115 -0.456 0.019 -0.005 0.250 H10 C10 #16 C9 5 37 37 0 120.115 -0.456 0.004 -0.001 0.279 C11 C10 #16 H10 37 37 5 0 119.966 -0.605 0.020 -0.008 0.250 H10 C10 #16 C11 5 37 37 0 119.966 -0.605 0.004 -0.002 0.279 C7 C11 #17 C10 37 37 37 0 119.940 -0.037 0.027 0.001 -0.411 C10 C11 #17 C7 37 37 37 0 119.940 -0.037 0.020 0.001 -0.411 C7 C11 #17 H11 37 37 5 0 120.786 0.215 0.027 0.004 0.250 H11 C11 #17 C7 5 37 37 0 120.786 0.215 0.004 0.001 0.279 C10 C11 #17 H11 37 37 5 0 119.274 -1.297 0.020 -0.017 0.250 H11 C11 #17 C10 5 37 37 0 119.274 -1.297 0.004 -0.004 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1277 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N3 N4 N5 C1 #7 65 39 9 63 0.000 0.000 0.020 N3 N4 C1 N5 #5 65 39 63 9 0.000 0.000 0.020 N5 N4 C1 N3 #3 9 39 63 65 0.000 0.000 0.020 N1 C1 N4 N6 #6 66 63 39 9 0.000 0.000 0.050 N1 C1 N6 N4 #4 66 63 9 39 0.000 0.000 0.050 N4 C1 N6 N1 #1 39 63 9 66 0.000 0.000 0.050 N5 C2 C3 C4 #10 9 3 3 2 0.000 0.000 0.130 N5 C2 C4 C3 #9 9 3 2 3 0.000 0.000 0.130 C3 C2 C4 N5 #5 3 3 2 9 0.000 0.000 0.130 N6 C3 C2 C7 #13 9 3 3 37 0.000 0.000 0.130 N6 C3 C7 C2 #8 9 3 37 3 0.000 0.000 0.130 C2 C3 C7 N6 #6 3 3 37 9 0.000 0.000 0.130 C2 C4 C5 H4 #18 3 2 2 5 0.000 0.000 0.012 C2 C4 H4 C5 #11 3 2 5 2 0.000 0.000 0.012 C5 C4 H4 C2 #8 2 2 5 3 0.000 0.000 0.012 C4 C5 C6 H5 #19 2 2 37 5 0.000 0.000 0.017 C4 C5 H5 C6 #12 2 2 5 37 0.000 0.000 0.017 C6 C5 H5 C4 #10 37 2 5 2 0.000 0.000 0.017 C5 C6 C7 C8 #14 2 37 37 37 0.000 0.000 0.031 C5 C6 C8 C7 #13 2 37 37 37 0.000 0.000 0.031 C7 C6 C8 C5 #11 37 37 37 2 0.000 0.000 0.031 C3 C7 C6 C11 #17 3 37 37 37 0.000 0.000 0.027 C3 C7 C11 C6 #12 3 37 37 37 0.000 0.000 0.027 C6 C7 C11 C3 #9 37 37 37 3 0.000 0.000 0.027 C6 C8 C9 H8 #20 37 37 37 5 0.000 0.000 0.015 C6 C8 H8 C9 #15 37 37 5 37 0.000 0.000 0.015 C9 C8 H8 C6 #12 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H9 #21 37 37 37 5 0.000 0.000 0.015 C8 C9 H9 C10 #16 37 37 5 37 0.000 0.000 0.015 C10 C9 H9 C8 #14 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 H10 #22 37 37 37 5 0.000 0.000 0.015 C9 C10 H10 C11 #17 37 37 5 37 0.000 0.000 0.015 C11 C10 H10 C9 #15 37 37 5 37 0.000 0.000 0.015 C7 C11 C10 H11 #23 37 37 37 5 0.000 0.000 0.015 C7 C11 H11 C10 #16 37 37 5 37 0.000 0.000 0.015 C10 C11 H11 C7 #13 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 N4 66 66 65 39 0 0.002 0.000 0.000 7.000 0.000 N1 C1 #7 N4 #4 N3 66 63 39 65 0 0.008 0.000 0.000 4.000 0.000 N1 C1 #7 N4 #4 N5 66 63 39 9 0 179.998 0.000 0.000 4.000 0.000 N1 C1 #7 N6 #6 C3 66 63 9 3 1 179.993 0.000 0.000 1.800 0.000 N2 N1 #1 C1 #7 N4 66 66 63 39 0 -0.007 0.000 0.000 7.000 0.000 N2 N1 #1 C1 #7 N6 66 66 63 9 0 180.000 0.000 0.000 7.000 0.000 N2 N3 #3 N4 #4 N5 66 65 39 9 0 -179.997 0.000 0.000 4.000 0.000 N2 N3 #3 N4 #4 C1 66 65 39 63 0 -0.006 0.000 0.000 4.000 0.000 N3 N2 #2 N1 #1 C1 65 66 66 63 0 0.003 0.000 0.000 7.000 0.000 N3 N4 #4 N5 #5 C2 65 39 9 3 1 179.999 0.000 0.000 6.000 0.000 N3 N4 #4 C1 #7 N6 65 39 63 9 0 -179.997 0.000 0.000 4.000 0.000 N4 N5 #5 C2 #8 C3 39 9 3 3 0 -0.007 0.000 0.000 16.000 0.000 N4 N5 #5 C2 #8 C4 39 9 3 2 0 -180.000 0.000 0.000 16.000 0.000 N4 C1 #7 N6 #6 C3 39 63 9 3 1 0.000 0.000 0.000 1.800 0.000 N5 N4 #4 C1 #7 N6 9 39 63 9 0 -0.008 0.000 0.000 4.000 0.000 N5 C2 #8 C3 #9 N6 9 3 3 9 1 0.002 0.000 0.000 0.600 0.000 N5 C2 #8 C3 #9 C7 9 3 3 37 1 -179.994 0.000 0.000 0.600 0.000 N5 C2 #8 C4 #10 C5 9 3 2 2 1 179.996 0.000 0.296 1.514 0.481 N5 C2 #8 C4 #10 H4 9 3 2 5 1 -0.008 -0.760 -0.290 1.519 -0.470 N6 C3 #9 C2 #8 C4 9 3 3 2 1 179.994 0.000 0.000 0.600 0.000 N6 C3 #9 C7 #13 C6 9 3 37 37 1 -179.998 0.000 0.000 2.500 0.000 N6 C3 #9 C7 #13 C11 9 3 37 37 1 0.008 0.000 0.000 2.500 0.000 C1 N4 #4 N5 #5 C2 63 39 9 3 1 0.011 0.000 0.000 6.000 0.000 C1 N6 #6 C3 #9 C2 63 9 3 3 0 0.002 0.000 0.000 16.000 0.000 C1 N6 #6 C3 #9 C7 63 9 3 37 0 179.998 0.000 0.000 16.000 0.000 C2 C3 #9 C7 #13 C6 3 3 37 37 1 -0.002 0.000 0.000 2.500 0.000 C2 C3 #9 C7 #13 C11 3 3 37 37 1 -179.996 0.000 0.000 2.500 0.000 C2 C4 #10 C5 #11 C6 3 2 2 37 0 -0.001 0.000 0.000 12.000 0.000 C2 C4 #10 C5 #11 H5 3 2 2 5 0 179.993 0.000 0.000 12.000 0.000 C3 C2 #8 C4 #10 C5 3 3 2 2 1 0.003 0.000 0.000 2.500 0.000 C3 C2 #8 C4 #10 H4 3 3 2 5 1 180.000 0.000 0.000 2.500 0.000 C3 C7 #13 C6 #12 C5 3 37 37 2 0 0.005 0.000 0.000 7.000 0.000 C3 C7 #13 C6 #12 C8 3 37 37 37 0 -179.998 0.000 0.000 7.000 0.000 C3 C7 #13 C11 #17 C10 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000 C3 C7 #13 C11 #17 H11 3 37 37 5 0 -0.007 0.000 0.000 7.000 0.000 C4 C2 #8 C3 #9 C7 2 3 3 37 1 -0.002 0.000 0.000 0.600 0.000 C4 C5 #11 C6 #12 C7 2 2 37 37 1 -0.003 0.434 0.000 1.542 0.434 C4 C5 #11 C6 #12 C8 2 2 37 37 1 179.999 0.000 0.000 1.542 0.434 C5 C6 #12 C7 #13 C11 2 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C5 C6 #12 C8 #14 C9 2 37 37 37 0 180.000 0.000 0.000 7.000 0.000 C5 C6 #12 C8 #14 H8 2 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 C6 C5 #11 C4 #10 H4 37 2 2 5 0 -179.997 0.000 0.000 12.000 0.000 C6 C7 #13 C11 #17 C10 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C6 C7 #13 C11 #17 H11 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C6 C8 #14 C9 #15 C10 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C6 C8 #14 C9 #15 H9 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C7 C6 #12 C5 #11 H5 37 37 2 5 1 -179.998 0.000 0.000 1.308 -0.357 C7 C6 #12 C8 #14 C9 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C7 C6 #12 C8 #14 H8 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C7 C11 #17 C10 #16 C9 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000 C7 C11 #17 C10 #16 H10 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C8 C6 #12 C5 #11 H5 37 37 2 5 1 0.005 -0.357 0.000 1.308 -0.357 C8 C6 #12 C7 #13 C11 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H10 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C9 C10 #16 C11 #17 H11 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C10 C9 #15 C8 #14 H8 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C11 C10 #16 C9 #15 H9 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 H4 C4 #10 C5 #11 H5 5 2 2 5 0 -0.003 0.000 0.000 12.000 0.000 H8 C8 #14 C9 #15 H9 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 H9 C9 #15 C10 #16 H10 5 37 37 5 0 -0.008 0.000 0.000 7.000 0.000 H10 C10 #16 C11 #17 H11 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.6830 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 96.910 31.319 58.297 -26.977 65.591 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #5 N1 #1 3.492 -0.059 0.153 -0.212 15.501 3.709 0.071 N5 #5 N2 #2 3.418 -0.044 0.199 -0.243 0.000 3.709 0.071 N6 #6 N2 #2 3.502 -0.060 0.147 -0.208 0.000 3.709 0.071 N6 #6 N3 #3 3.516 -0.038 0.217 -0.256 16.814 3.841 0.072 N6 #6 N5 #5 2.920 0.774 1.555 -0.781 31.496 3.789 0.072 C2 #8 N1 #1 3.955 -0.064 0.043 -0.107 -12.211 3.823 0.067 C2 #8 N2 #2 4.286 -0.048 0.015 -0.063 0.000 3.823 0.067 C2 #8 N3 #3 3.464 0.020 0.341 -0.321 -12.903 3.938 0.070 C2 #8 C1 #7 2.680 4.650 6.702 -2.052 12.418 4.095 0.067 C3 #9 N1 #1 3.529 -0.043 0.182 -0.225 -8.559 3.823 0.067 C3 #9 N2 #2 4.334 -0.046 0.013 -0.058 0.000 3.823 0.067 C3 #9 N3 #3 3.958 -0.070 0.065 -0.135 -12.600 3.938 0.070 C3 #9 N4 #4 2.638 4.345 6.334 -1.989 26.007 3.984 0.070 C4 #10 N4 #4 3.588 0.027 0.353 -0.326 -7.162 4.095 0.069 C4 #10 N6 #6 3.778 -0.054 0.143 -0.198 5.082 4.015 0.066 C4 #10 C1 #7 4.154 -0.068 0.076 -0.144 -3.347 4.193 0.068 C5 #11 N4 #4 4.651 -0.047 0.013 -0.060 -9.724 4.095 0.069 C5 #11 N5 #5 3.617 -0.018 0.244 -0.262 7.899 4.015 0.066 C5 #11 N6 #6 4.194 -0.062 0.038 -0.100 8.041 4.015 0.066 C5 #11 C3 #9 2.889 2.169 3.442 -1.273 -5.499 4.095 0.067 C6 #12 N5 #5 4.190 -0.062 0.038 -0.100 -1.450 4.015 0.066 C6 #12 N6 #6 3.676 -0.036 0.200 -0.236 -1.093 4.015 0.066 C6 #12 C1 #7 4.734 -0.047 0.014 -0.061 0.616 4.193 0.068 C6 #12 C2 #8 2.889 2.175 3.451 -1.275 1.048 4.095 0.067 C7 #13 N4 #4 4.115 -0.069 0.065 -0.134 5.303 4.095 0.069 C7 #13 N5 #5 3.793 -0.056 0.136 -0.193 -3.643 4.015 0.066 C7 #13 C1 #7 3.638 0.049 0.390 -0.342 1.819 4.193 0.068 C7 #13 C4 #10 2.914 2.595 4.017 -1.422 -0.982 4.193 0.068 C8 #14 C2 #8 4.289 -0.062 0.037 -0.099 -5.001 4.095 0.067 C8 #14 C3 #9 3.768 -0.040 0.190 -0.230 -3.559 4.095 0.067 C8 #14 C4 #10 3.710 0.009 0.310 -0.301 1.347 4.193 0.068 C9 #15 C3 #9 4.270 -0.063 0.039 -0.102 -4.195 4.095 0.067 C9 #15 C5 #11 3.763 -0.013 0.261 -0.275 1.748 4.193 0.068 C9 #15 C7 #13 2.789 4.046 5.924 -1.878 -1.134 4.193 0.068 C10 #16 N6 #6 4.247 -0.060 0.032 -0.092 6.677 4.015 0.066 C10 #16 C3 #9 3.777 -0.042 0.184 -0.227 -3.551 4.095 0.067 C10 #16 C5 #11 4.272 -0.067 0.053 -0.120 2.056 4.193 0.068 C10 #16 C6 #12 2.809 3.772 5.567 -1.794 -0.371 4.193 0.068 C11 #17 N6 #6 2.854 1.985 3.191 -1.206 7.411 4.015 0.066 C11 #17 C1 #7 4.212 -0.068 0.064 -0.132 -3.652 4.193 0.068 C11 #17 C2 #8 3.876 -0.058 0.134 -0.191 -4.144 4.095 0.067 C11 #17 C4 #10 4.314 -0.066 0.047 -0.113 1.548 4.193 0.068 C11 #17 C5 #11 3.782 -0.020 0.246 -0.266 1.739 4.193 0.068 C11 #17 C8 #14 2.791 4.015 5.883 -1.869 1.973 4.193 0.068 H4 #18 N5 #5 2.616 0.486 0.887 -0.402 -9.135 3.489 0.031 H4 #18 C3 #9 3.550 -0.027 0.037 -0.064 3.775 3.633 0.027 H4 #18 C6 #12 3.451 -0.011 0.080 -0.091 0.303 3.793 0.025 H4 #18 C7 #13 3.998 -0.022 0.012 -0.035 1.061 3.793 0.025 H5 #19 C2 #8 3.441 -0.024 0.054 -0.078 4.661 3.633 0.027 H5 #19 C7 #13 3.457 -0.012 0.078 -0.090 0.918 3.793 0.025 H5 #19 C8 #14 2.677 0.795 1.262 -0.467 -2.055 3.793 0.025 H5 #19 H4 #18 2.445 0.074 0.227 -0.152 2.246 2.970 0.022 H8 #20 C4 #10 4.037 -0.022 0.011 -0.033 -1.653 3.793 0.025 H8 #20 C5 #11 2.703 0.714 1.153 -0.439 -2.421 3.793 0.025 H8 #20 C7 #13 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025 H8 #20 C10 #16 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H8 #20 C11 #17 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H8 #20 H5 #19 2.444 0.075 0.228 -0.153 2.996 2.970 0.022 H9 #21 C6 #12 3.414 -0.006 0.091 -0.098 0.306 3.793 0.025 H9 #21 C7 #13 3.877 -0.024 0.019 -0.043 1.094 3.793 0.025 H9 #21 C11 #17 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025 H9 #21 H8 #20 2.463 0.064 0.209 -0.146 2.230 2.970 0.022 H10 #22 C6 #12 3.897 -0.024 0.017 -0.041 0.358 3.793 0.025 H10 #22 C7 #13 3.407 -0.005 0.094 -0.099 0.932 3.793 0.025 H10 #22 C8 #14 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H10 #22 H9 #21 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H11 #23 N6 #6 2.547 0.682 1.159 -0.477 -11.048 3.489 0.031 H11 #23 C1 #7 3.862 -0.024 0.020 -0.044 3.979 3.793 0.025 H11 #23 C3 #9 2.725 0.427 0.781 -0.353 4.898 3.633 0.027 H11 #23 C6 #12 3.423 -0.008 0.088 -0.096 0.305 3.793 0.025 H11 #23 C8 #14 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H11 #23 C9 #15 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H11 #23 H10 #22 2.470 0.060 0.203 -0.143 2.224 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-PHENYL-4-CHLORO-1,2,3-TRIAZOLE 981051407 New Structure Name/Conformational Index: COGYAY RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL N1 #2 N5A N2 #3 NPYL N3 #4 N5A C4 #5 C5B C5 #6 C5B C6 #7 CB C7 #8 CB C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 N1 #2 65 N2 #3 39 N3 #4 65 C4 #5 64 C5 #6 64 C6 #7 37 C7 #8 37 C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.123 N1 #2 -0.707 N2 #3 0.859 N3 #4 -0.707 C4 #5 0.412 C5 #6 0.139 C6 #7 -0.023 C7 #8 -0.150 C8 #9 -0.150 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.56561 Bond Stretching 2.42209 Angle Bending 2.48613 Out-of-Plane Bending 0.00000 Stretch-Bend 0.26665 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 35.07058 vdW Attraction -16.61615 Net vdW 18.45443 Electrostatic 15.93631 RMS gradient = 3.64E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C4 #5 12 64 0 1.687 1.699 -0.012 0.037 3.649 N1 #2 N2 #3 65 39 0 1.366 1.339 0.027 0.276 5.513 N1 #2 C5 #6 65 64 0 1.335 1.335 0.000 0.000 8.258 N2 #3 N3 #4 39 65 0 1.362 1.339 0.023 0.194 5.513 N2 #3 C6 #7 39 37 1 1.419 1.388 0.031 0.376 5.650 N3 #4 C4 #5 65 64 0 1.332 1.335 -0.003 0.007 8.258 C4 #5 C5 #6 64 64 0 1.395 1.418 -0.023 0.168 4.313 C5 #6 H1 #13 64 5 0 1.081 1.080 0.001 0.000 5.506 C6 #7 C7 #8 37 37 0 1.403 1.374 0.029 0.310 5.573 C6 #7 C11 #12 37 37 0 1.403 1.374 0.029 0.309 5.573 C7 #8 C8 #9 37 37 0 1.396 1.374 0.022 0.191 5.573 C7 #8 H2 #14 37 5 0 1.088 1.084 0.004 0.008 5.306 C8 #9 C9 #10 37 37 0 1.395 1.374 0.021 0.166 5.573 C8 #9 H3 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #10 C10 #11 37 37 0 1.395 1.374 0.021 0.167 5.573 C9 #10 H4 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #11 C11 #12 37 37 0 1.396 1.374 0.022 0.193 5.573 C10 #11 H5 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #12 H6 #18 37 5 0 1.088 1.084 0.004 0.007 5.306 TOTAL BOND STRAIN ENERGY = 2.4221 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #2 C5 39 65 64 0 102.004 101.550 0.454 0.008 1.738 N1 N2 #3 N3 65 39 65 0 115.872 116.898 -1.026 0.034 1.462 N1 N2 #3 C6 65 39 37 1 122.058 121.090 0.968 0.022 1.080 N3 N2 #3 C6 65 39 37 1 122.070 121.090 0.980 0.023 1.080 N2 N3 #4 C4 39 65 64 0 101.931 101.550 0.381 0.006 1.738 CL1 C4 #5 N3 12 64 65 0 122.144 120.198 1.946 0.084 1.020 CL1 C4 #5 C5 12 64 64 0 127.446 124.058 3.388 0.214 0.869 N3 C4 #5 C5 65 64 64 0 110.410 113.570 -3.160 0.205 0.916 N1 C5 #6 C4 65 64 64 0 109.784 113.570 -3.786 0.295 0.916 N1 C5 #6 H1 65 64 5 0 120.309 118.412 1.897 0.052 0.664 C4 C5 #6 H1 64 64 5 0 129.907 127.405 2.502 0.074 0.546 N2 C6 #7 C7 39 37 37 1 120.103 114.622 5.481 0.683 1.078 N2 C6 #7 C11 39 37 37 1 120.101 114.622 5.479 0.682 1.078 C7 C6 #7 C11 37 37 37 0 119.795 119.977 -0.182 0.000 0.669 C6 C7 #8 C8 37 37 37 0 119.913 119.977 -0.064 0.000 0.669 C6 C7 #8 H2 37 37 5 0 121.157 120.571 0.586 0.004 0.563 C8 C7 #8 H2 37 37 5 0 118.931 120.571 -1.640 0.034 0.563 C7 C8 #9 C9 37 37 37 0 120.126 119.977 0.149 0.000 0.669 C7 C8 #9 H3 37 37 5 0 119.903 120.571 -0.668 0.006 0.563 C9 C8 #9 H3 37 37 5 0 119.970 120.571 -0.601 0.004 0.563 C8 C9 #10 C10 37 37 37 0 120.132 119.977 0.155 0.000 0.669 C8 C9 #10 H4 37 37 5 0 119.930 120.571 -0.641 0.005 0.563 C10 C9 #10 H4 37 37 5 0 119.939 120.571 -0.632 0.005 0.563 C9 C10 #11 C11 37 37 37 0 120.124 119.977 0.147 0.000 0.669 C9 C10 #11 H5 37 37 5 0 119.965 120.571 -0.606 0.005 0.563 C11 C10 #11 H5 37 37 5 0 119.910 120.571 -0.661 0.005 0.563 C6 C11 #12 C10 37 37 37 0 119.909 119.977 -0.068 0.000 0.669 C6 C11 #12 H6 37 37 5 0 121.141 120.571 0.570 0.004 0.563 C10 C11 #12 H6 37 37 5 0 118.950 120.571 -1.621 0.033 0.563 TOTAL ANGLE STRAIN ENERGY = 2.4861 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #2 C5 39 65 64 0 102.004 0.454 0.027 0.016 0.528 C5 N1 #2 N2 64 65 39 0 102.004 0.454 0.000 0.000 0.644 N1 N2 #3 N3 65 39 65 0 115.872 -1.026 0.027 -0.049 0.706 N3 N2 #3 N1 65 39 65 0 115.872 -1.026 0.023 -0.041 0.706 N1 N2 #3 C6 65 39 37 1 122.058 0.968 0.027 0.020 0.300 C6 N2 #3 N1 37 39 65 1 122.058 0.968 0.031 0.023 0.300 N3 N2 #3 C6 65 39 37 1 122.070 0.980 0.023 0.017 0.300 C6 N2 #3 N3 37 39 65 1 122.070 0.980 0.031 0.023 0.300 N2 N3 #4 C4 39 65 64 0 101.931 0.381 0.023 0.011 0.528 C4 N3 #4 N2 64 65 39 0 101.931 0.381 -0.003 -0.002 0.644 CL1 C4 #5 N3 12 64 65 0 122.144 1.946 -0.012 -0.029 0.500 N3 C4 #5 CL1 65 64 12 0 122.144 1.946 -0.003 -0.005 0.300 CL1 C4 #5 C5 12 64 64 0 127.446 3.388 -0.012 -0.050 0.500 C5 C4 #5 CL1 64 64 12 0 127.446 3.388 -0.023 -0.058 0.300 N3 C4 #5 C5 65 64 64 0 110.410 -3.160 -0.003 0.011 0.403 C5 C4 #5 N3 64 64 65 0 110.410 -3.160 -0.023 0.014 0.079 N1 C5 #6 C4 65 64 64 0 109.784 -3.786 0.000 -0.002 0.403 C4 C5 #6 N1 64 64 65 0 109.784 -3.786 -0.023 0.017 0.079 N1 C5 #6 H1 65 64 5 0 120.309 1.897 0.000 0.001 0.436 H1 C5 #6 N1 5 64 65 0 120.309 1.897 0.001 0.000 0.051 C4 C5 #6 H1 64 64 5 0 129.907 2.502 -0.023 -0.053 0.369 H1 C5 #6 C4 5 64 64 0 129.907 2.502 0.001 0.000 0.085 N2 C6 #7 C7 39 37 37 2 120.103 5.481 0.031 0.130 0.300 C7 C6 #7 N2 37 37 39 2 120.103 5.481 0.029 0.118 0.300 N2 C6 #7 C11 39 37 37 2 120.101 5.479 0.031 0.130 0.300 C11 C6 #7 N2 37 37 39 2 120.101 5.479 0.029 0.118 0.300 C7 C6 #7 C11 37 37 37 0 119.795 -0.182 0.029 0.005 -0.411 C11 C6 #7 C7 37 37 37 0 119.795 -0.182 0.029 0.005 -0.411 C6 C7 #8 C8 37 37 37 0 119.913 -0.064 0.029 0.002 -0.411 C8 C7 #8 C6 37 37 37 0 119.913 -0.064 0.022 0.001 -0.411 C6 C7 #8 H2 37 37 5 0 121.157 0.586 0.029 0.011 0.250 H2 C7 #8 C6 5 37 37 0 121.157 0.586 0.004 0.002 0.279 C8 C7 #8 H2 37 37 5 0 118.931 -1.640 0.022 -0.023 0.250 H2 C7 #8 C8 5 37 37 0 118.931 -1.640 0.004 -0.005 0.279 C7 C8 #9 C9 37 37 37 0 120.126 0.149 0.022 -0.003 -0.411 C9 C8 #9 C7 37 37 37 0 120.126 0.149 0.021 -0.003 -0.411 C7 C8 #9 H3 37 37 5 0 119.903 -0.668 0.022 -0.009 0.250 H3 C8 #9 C7 5 37 37 0 119.903 -0.668 0.003 -0.002 0.279 C9 C8 #9 H3 37 37 5 0 119.970 -0.601 0.021 -0.008 0.250 H3 C8 #9 C9 5 37 37 0 119.970 -0.601 0.003 -0.001 0.279 C8 C9 #10 C10 37 37 37 0 120.132 0.155 0.021 -0.003 -0.411 C10 C9 #10 C8 37 37 37 0 120.132 0.155 0.021 -0.003 -0.411 C8 C9 #10 H4 37 37 5 0 119.930 -0.641 0.021 -0.008 0.250 H4 C9 #10 C8 5 37 37 0 119.930 -0.641 0.003 -0.001 0.279 C10 C9 #10 H4 37 37 5 0 119.939 -0.632 0.021 -0.008 0.250 H4 C9 #10 C10 5 37 37 0 119.939 -0.632 0.003 -0.001 0.279 C9 C10 #11 C11 37 37 37 0 120.124 0.147 0.021 -0.003 -0.411 C11 C10 #11 C9 37 37 37 0 120.124 0.147 0.022 -0.003 -0.411 C9 C10 #11 H5 37 37 5 0 119.965 -0.606 0.021 -0.008 0.250 H5 C10 #11 C9 5 37 37 0 119.965 -0.606 0.003 -0.001 0.279 C11 C10 #11 H5 37 37 5 0 119.910 -0.661 0.022 -0.009 0.250 H5 C10 #11 C11 5 37 37 0 119.910 -0.661 0.003 -0.002 0.279 C6 C11 #12 C10 37 37 37 0 119.909 -0.068 0.029 0.002 -0.411 C10 C11 #12 C6 37 37 37 0 119.909 -0.068 0.022 0.002 -0.411 C6 C11 #12 H6 37 37 5 0 121.141 0.570 0.029 0.010 0.250 H6 C11 #12 C6 5 37 37 0 121.141 0.570 0.004 0.002 0.279 C10 C11 #12 H6 37 37 5 0 118.950 -1.621 0.022 -0.023 0.250 H6 C11 #12 C10 5 37 37 0 118.950 -1.621 0.004 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2666 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 N3 C6 #7 65 39 65 37 0.000 0.000 0.020 N1 N2 C6 N3 #4 65 39 37 65 0.000 0.000 0.020 N3 N2 C6 N1 #2 65 39 37 65 0.000 0.000 0.020 CL1 C4 N3 C5 #6 12 64 65 64 0.000 0.000 0.040 CL1 C4 C5 N3 #4 12 64 64 65 0.000 0.000 0.040 N3 C4 C5 CL1 #1 65 64 64 12 0.000 0.000 0.040 N1 C5 C4 H1 #13 65 64 64 5 0.000 0.000 0.052 N1 C5 H1 C4 #5 65 64 5 64 0.000 0.000 0.052 C4 C5 H1 N1 #2 64 64 5 65 0.000 0.000 0.052 N2 C6 C7 C11 #12 39 37 37 37 0.000 0.000 0.035 N2 C6 C11 C7 #8 39 37 37 37 0.000 0.000 0.035 C7 C6 C11 N2 #3 37 37 37 39 0.000 0.000 0.035 C6 C7 C8 H2 #14 37 37 37 5 0.000 0.000 0.015 C6 C7 H2 C8 #9 37 37 5 37 0.000 0.000 0.015 C8 C7 H2 C6 #7 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H3 #15 37 37 37 5 0.000 0.000 0.015 C7 C8 H3 C9 #10 37 37 5 37 0.000 0.000 0.015 C9 C8 H3 C7 #8 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H4 #16 37 37 37 5 0.000 0.000 0.015 C8 C9 H4 C10 #11 37 37 5 37 0.000 0.000 0.015 C10 C9 H4 C8 #9 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 H5 #17 37 37 37 5 0.000 0.000 0.015 C9 C10 H5 C11 #12 37 37 5 37 0.000 0.000 0.015 C11 C10 H5 C9 #10 37 37 5 37 0.000 0.000 0.015 C6 C11 C10 H6 #18 37 37 37 5 0.000 0.000 0.015 C6 C11 H6 C10 #11 37 37 5 37 0.000 0.000 0.015 C10 C11 H6 C6 #7 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C4 #5 N3 #4 N2 12 64 65 39 0 -179.999 0.000 0.000 7.000 0.000 CL1 C4 #5 C5 #6 N1 12 64 64 65 0 -179.998 0.000 0.000 7.000 0.000 CL1 C4 #5 C5 #6 H1 12 64 64 5 0 0.000 0.000 0.000 7.000 0.000 N1 N2 #3 N3 #4 C4 65 39 65 64 0 -0.002 0.000 0.000 4.000 0.000 N1 N2 #3 C6 #7 C7 65 39 37 37 1 -179.999 0.000 0.000 6.000 0.000 N1 N2 #3 C6 #7 C11 65 39 37 37 1 0.003 0.000 0.000 6.000 0.000 N1 C5 #6 C4 #5 N3 65 64 64 65 0 0.004 0.000 0.000 7.000 0.000 N2 N1 #2 C5 #6 C4 39 65 64 64 0 -0.004 0.000 0.000 7.000 0.000 N2 N1 #2 C5 #6 H1 39 65 64 5 0 179.997 0.000 0.000 7.000 0.000 N2 N3 #4 C4 #5 C5 39 65 64 64 0 -0.001 0.000 0.000 7.000 0.000 N2 C6 #7 C7 #8 C8 39 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 N2 C6 #7 C7 #8 H2 39 37 37 5 0 0.006 0.000 0.000 7.000 0.000 N2 C6 #7 C11 #12 C10 39 37 37 37 0 179.999 0.000 0.000 7.000 0.000 N2 C6 #7 C11 #12 H6 39 37 37 5 0 0.001 0.000 0.000 7.000 0.000 N3 N2 #3 N1 #2 C5 65 39 65 64 0 0.004 0.000 0.000 4.000 0.000 N3 N2 #3 C6 #7 C7 65 39 37 37 1 -0.003 0.000 0.000 6.000 0.000 N3 N2 #3 C6 #7 C11 65 39 37 37 1 180.000 0.000 0.000 6.000 0.000 N3 C4 #5 C5 #6 H1 65 64 64 5 0 -179.997 0.000 0.000 7.000 0.000 C4 N3 #4 N2 #3 C6 64 65 39 37 0 -179.999 0.000 0.000 4.000 0.000 C5 N1 #2 N2 #3 C6 64 65 39 37 0 -179.999 0.000 0.000 4.000 0.000 C6 C7 #8 C8 #9 C9 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C6 C7 #8 C8 #9 H3 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C6 C11 #12 C10 #11 C9 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C6 C11 #12 C10 #11 H5 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C7 C6 #7 C11 #12 C10 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C7 C6 #7 C11 #12 H6 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C7 C8 #9 C9 #10 C10 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C7 C8 #9 C9 #10 H4 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C8 C7 #8 C6 #7 C11 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C8 C9 #10 C10 #11 C11 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C8 C9 #10 C10 #11 H5 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C9 C8 #9 C7 #8 H2 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C9 C10 #11 C11 #12 H6 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C10 C9 #10 C8 #9 H3 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C11 C6 #7 C7 #8 H2 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C11 C10 #11 C9 #10 H4 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 H2 C7 #8 C8 #9 H3 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 H3 C8 #9 C9 #10 H4 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H4 C9 #10 C10 #11 H5 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 H5 C10 #11 C11 #12 H6 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 34.391 18.454 35.071 -16.616 15.936 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #2 CL1 #1 3.872 -0.135 0.207 -0.342 5.520 3.995 0.139 N2 #3 CL1 #1 3.732 -0.092 0.379 -0.471 -6.958 4.038 0.141 C6 #7 CL1 #1 5.033 -0.065 0.011 -0.076 0.185 4.142 0.136 C6 #7 C4 #5 3.463 0.219 0.689 -0.470 -0.671 4.193 0.068 C6 #7 C5 #6 3.470 0.209 0.673 -0.464 -0.226 4.193 0.068 C7 #8 N1 #2 3.706 -0.035 0.210 -0.244 7.030 4.055 0.068 C7 #8 N3 #4 2.846 2.330 3.664 -1.335 9.116 4.055 0.068 C7 #8 C4 #5 4.129 -0.067 0.083 -0.150 -4.909 4.193 0.068 C7 #8 C5 #6 4.527 -0.057 0.025 -0.082 -1.511 4.193 0.068 C8 #9 N2 #3 3.721 -0.029 0.228 -0.257 -8.510 4.095 0.069 C8 #9 N3 #4 4.242 -0.063 0.038 -0.101 8.202 4.055 0.068 C9 #10 N2 #3 4.215 -0.067 0.047 -0.114 -10.032 4.095 0.069 C9 #10 C6 #7 2.796 3.946 5.793 -1.848 0.302 4.193 0.068 C10 #11 N1 #2 4.245 -0.063 0.038 -0.101 8.198 4.055 0.068 C10 #11 N2 #3 3.721 -0.029 0.228 -0.257 -8.510 4.095 0.069 C10 #11 C7 #8 2.796 3.946 5.793 -1.848 1.969 4.193 0.068 C11 #12 N1 #2 2.848 2.312 3.640 -1.329 9.110 4.055 0.068 C11 #12 N3 #4 3.702 -0.033 0.213 -0.246 7.038 4.055 0.068 C11 #12 C4 #5 4.519 -0.057 0.026 -0.083 -4.490 4.193 0.068 C11 #12 C5 #6 4.134 -0.068 0.081 -0.149 -1.652 4.193 0.068 C11 #12 C8 #9 2.796 3.945 5.793 -1.847 1.969 4.193 0.068 H1 #13 CL1 #1 3.156 0.082 0.385 -0.303 -1.433 3.713 0.053 H1 #13 N2 #3 3.136 0.026 0.174 -0.148 10.072 3.633 0.028 H1 #13 N3 #4 3.291 -0.019 0.081 -0.100 -7.904 3.563 0.030 H2 #14 N2 #3 2.694 0.512 0.905 -0.393 11.695 3.633 0.028 H2 #14 N3 #4 2.534 0.882 1.419 -0.537 -13.624 3.563 0.030 H2 #14 C4 #5 3.864 -0.024 0.019 -0.044 5.241 3.793 0.025 H2 #14 C9 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H2 #14 C10 #11 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H2 #14 C11 #12 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025 H3 #15 C6 #7 3.408 -0.005 0.093 -0.099 -0.248 3.793 0.025 H3 #15 C10 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #15 C11 #12 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H3 #15 H2 #14 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 H4 #16 C6 #7 3.883 -0.024 0.018 -0.042 -0.291 3.793 0.025 H4 #16 C7 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #16 C11 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #16 H3 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H5 #17 C6 #7 3.408 -0.006 0.093 -0.099 -0.248 3.793 0.025 H5 #17 C7 #8 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H5 #17 C8 #9 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #17 H4 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H6 #18 N1 #2 2.534 0.882 1.419 -0.537 -13.624 3.563 0.030 H6 #18 N2 #3 2.694 0.513 0.907 -0.393 11.697 3.633 0.028 H6 #18 C5 #6 3.868 -0.024 0.019 -0.043 1.765 3.793 0.025 H6 #18 C7 #8 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025 H6 #18 C8 #9 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H6 #18 C9 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #18 H5 #17 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL 3-CYANO-1,2,4-THIADIAZOLE-5-CARBOXIMIDATE 981051407 New Structure Name/Conformational Index: COHKOZ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI O9 #2 OC=N N2 #3 N5A N4 #4 N5B N7 #5 NSP N11 #6 N=C C3 #7 C5B C5 #8 C5A C6 #9 CSP C8 #10 C=N C10 #11 CR H11 #12 HN=C H101 #13 HC H102 #14 HC H103 #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 O9 #2 6 N2 #3 65 N4 #4 66 N7 #5 42 N11 #6 9 C3 #7 64 C5 #8 63 C6 #9 4 C8 #10 3 C10 #11 1 H11 #12 27 H101 #13 5 H102 #14 5 H103 #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O9 #2 0.000 N2 #3 0.000 N4 #4 0.000 N7 #5 0.000 N11 #6 0.000 C3 #7 0.000 C5 #8 0.000 C6 #9 0.000 C8 #10 0.000 C10 #11 0.000 H11 #12 0.000 H101 #13 0.000 H102 #14 0.000 H103 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.181 O9 #2 -0.430 N2 #3 -0.510 N4 #4 -0.565 N7 #5 -0.557 N11 #6 -0.850 C3 #7 0.535 C5 #8 0.293 C6 #9 0.538 C8 #10 0.685 C10 #11 0.280 H11 #12 0.400 H101 #13 0.000 H102 #14 0.000 H103 #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 58.62059 Bond Stretching 0.60762 Angle Bending 4.15053 Out-of-Plane Bending 0.00000 Stretch-Bend 0.27451 Bond Torsion Rotatable Bonds 0.84198 Ring Bonds 0.00000 Total Torsion 0.84198 Nonbonded vdW Repulsion 17.47878 vdW Attraction -9.87149 Net vdW 7.60729 Electrostatic 45.13867 RMS gradient = 4.10E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N2 #3 44 65 0 1.674 1.684 -0.010 0.025 3.374 S1 #1 C5 #8 44 63 0 1.711 1.717 -0.006 0.009 3.589 O9 #2 C8 #10 6 3 0 1.358 1.355 0.003 0.004 5.801 O9 #2 C10 #11 6 1 0 1.432 1.418 0.014 0.069 5.047 N2 #3 C3 #7 65 64 0 1.336 1.335 0.001 0.000 8.258 N4 #4 C3 #7 66 64 0 1.393 1.369 0.024 0.172 4.456 N4 #4 C5 #8 66 63 0 1.322 1.313 0.009 0.050 8.326 N7 #5 C6 #9 42 4 0 1.163 1.160 0.003 0.011 16.582 N11 #6 C8 #10 9 3 0 1.293 1.290 0.003 0.006 10.077 N11 #6 H11 #12 9 27 0 1.031 1.026 0.005 0.011 6.230 C3 #7 C6 #9 64 4 1 1.437 1.422 0.015 0.089 5.492 C5 #8 C8 #10 63 3 1 1.444 1.423 0.021 0.159 5.468 C10 #11 H101 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #11 H102 #14 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #11 H103 #15 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.6076 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 S1 #1 C5 65 44 63 0 93.504 94.137 -0.633 0.020 2.261 C8 O9 #2 C10 3 6 1 0 115.882 108.055 7.827 1.172 0.923 S1 N2 #3 C3 44 65 64 0 106.072 103.829 2.243 0.155 1.430 C3 N4 #4 C5 64 66 63 0 107.491 103.779 3.712 0.355 1.206 C8 N11 #6 H11 3 9 27 0 108.040 108.779 -0.739 0.010 0.818 N2 C3 #7 N4 65 64 66 0 120.269 115.369 4.900 0.536 1.055 N2 C3 #7 C6 65 64 4 1 119.537 117.401 2.136 0.102 1.036 N4 C3 #7 C6 66 64 4 1 120.194 118.254 1.940 0.082 1.010 S1 C5 #8 N4 44 63 66 0 112.665 114.516 -1.851 0.065 0.854 S1 C5 #8 C8 44 63 3 1 124.167 120.481 3.686 0.271 0.935 N4 C5 #8 C8 66 63 3 1 123.169 123.049 0.120 0.000 0.950 N7 C6 #9 C3 42 4 64 1 179.411 180.000 -0.589 0.004 0.473 O9 C8 #10 N11 6 3 9 0 122.649 119.478 3.171 0.275 1.275 O9 C8 #10 C5 6 3 63 1 113.877 109.082 4.795 0.652 1.339 N11 C8 #10 C5 9 3 63 1 123.474 120.054 3.420 0.251 1.004 O9 C10 #11 H101 6 1 5 0 107.856 108.577 -0.721 0.009 0.781 O9 C10 #11 H102 6 1 5 0 110.534 108.577 1.957 0.065 0.781 O9 C10 #11 H103 6 1 5 0 110.534 108.577 1.957 0.065 0.781 H101 C10 #11 H102 5 1 5 0 108.362 108.836 -0.474 0.003 0.516 H101 C10 #11 H103 5 1 5 0 108.363 108.836 -0.473 0.003 0.516 H102 C10 #11 H103 5 1 5 0 111.083 108.836 2.247 0.056 0.516 TOTAL ANGLE STRAIN ENERGY = 4.1505 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 S1 #1 C5 65 44 63 0 93.504 -0.633 -0.010 0.016 0.978 C5 S1 #1 N2 63 44 65 0 93.504 -0.633 -0.006 0.008 0.857 C8 O9 #2 C10 3 6 1 0 115.882 7.827 0.003 0.015 0.252 C10 O9 #2 C8 1 6 3 0 115.882 7.827 0.014 -0.042 -0.153 S1 N2 #3 C3 44 65 64 0 106.072 2.243 -0.010 -0.047 0.816 C3 N2 #3 S1 64 65 44 0 106.072 2.243 0.001 0.002 0.543 C3 N4 #4 C5 64 66 63 0 107.491 3.712 0.024 -0.038 -0.173 C5 N4 #4 C3 63 66 64 0 107.491 3.712 0.009 0.018 0.213 C8 N11 #6 H11 3 9 27 0 108.040 -0.739 0.003 -0.002 0.464 H11 N11 #6 C8 27 9 3 0 108.040 -0.739 0.005 -0.002 0.222 N2 C3 #7 N4 65 64 66 0 120.269 4.900 0.001 0.003 0.406 N4 C3 #7 N2 66 64 65 0 120.269 4.900 0.024 0.019 0.066 N2 C3 #7 C6 65 64 4 1 119.537 2.136 0.001 0.001 0.300 C6 C3 #7 N2 4 64 65 1 119.537 2.136 0.015 0.025 0.300 N4 C3 #7 C6 66 64 4 1 120.194 1.940 0.024 0.035 0.300 C6 C3 #7 N4 4 64 66 1 120.194 1.940 0.015 0.022 0.300 S1 C5 #8 N4 44 63 66 0 112.665 -1.851 -0.006 0.015 0.542 N4 C5 #8 S1 66 63 44 0 112.665 -1.851 0.009 -0.016 0.365 S1 C5 #8 C8 44 63 3 1 124.167 3.686 -0.006 -0.028 0.500 C8 C5 #8 S1 3 63 44 1 124.167 3.686 0.021 0.057 0.300 N4 C5 #8 C8 66 63 3 1 123.169 0.120 0.009 0.001 0.300 C8 C5 #8 N4 3 63 66 1 123.169 0.120 0.021 0.002 0.300 O9 C8 #10 N11 6 3 9 0 122.649 3.171 0.003 0.007 0.300 N11 C8 #10 O9 9 3 6 0 122.649 3.171 0.003 0.007 0.300 O9 C8 #10 C5 6 3 63 2 113.877 4.795 0.003 0.011 0.300 C5 C8 #10 O9 63 3 6 2 113.877 4.795 0.021 0.074 0.300 N11 C8 #10 C5 9 3 63 2 123.474 3.420 0.003 0.007 0.300 C5 C8 #10 N11 63 3 9 2 123.474 3.420 0.021 0.053 0.300 O9 C10 #11 H101 6 1 5 0 107.856 -0.721 0.014 -0.011 0.436 H101 C10 #11 O9 5 1 6 0 107.856 -0.721 0.001 0.000 0.013 O9 C10 #11 H102 6 1 5 0 110.534 1.957 0.014 0.030 0.436 H102 C10 #11 O9 5 1 6 0 110.534 1.957 0.001 0.000 0.013 O9 C10 #11 H103 6 1 5 0 110.534 1.957 0.014 0.030 0.436 H103 C10 #11 O9 5 1 6 0 110.534 1.957 0.001 0.000 0.013 H101 C10 #11 H102 5 1 5 0 108.362 -0.474 0.001 0.000 0.115 H102 C10 #11 H101 5 1 5 0 108.362 -0.474 0.001 0.000 0.115 H101 C10 #11 H103 5 1 5 0 108.363 -0.473 0.001 0.000 0.115 H103 C10 #11 H101 5 1 5 0 108.363 -0.473 0.001 0.000 0.115 H102 C10 #11 H103 5 1 5 0 111.083 2.247 0.001 0.001 0.115 H103 C10 #11 H102 5 1 5 0 111.083 2.247 0.001 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2745 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C3 N4 C6 #9 65 64 66 4 0.000 0.000 0.040 N2 C3 C6 N4 #4 65 64 4 66 0.000 0.000 0.040 N4 C3 C6 N2 #3 66 64 4 65 0.000 0.000 0.040 S1 C5 N4 C8 #10 44 63 66 3 0.000 0.000 0.050 S1 C5 C8 N4 #4 44 63 3 66 0.000 0.000 0.050 N4 C5 C8 S1 #1 66 63 3 44 0.000 0.000 0.050 O9 C8 N11 C5 #8 6 3 9 63 0.000 0.000 0.130 O9 C8 C5 N11 #6 6 3 63 9 0.000 0.000 0.130 N11 C8 C5 O9 #2 9 3 63 6 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N2 #3 C3 #7 N4 44 65 64 66 0 -0.006 0.000 0.000 7.000 0.000 S1 N2 #3 C3 #7 C6 44 65 64 4 0 -179.997 0.000 0.000 7.000 0.000 S1 C5 #8 N4 #4 C3 44 63 66 64 0 -0.001 0.000 0.000 7.000 0.000 S1 C5 #8 C8 #10 O9 44 63 3 6 1 0.001 0.000 0.000 2.500 0.000 S1 C5 #8 C8 #10 N11 44 63 3 9 1 180.000 0.000 0.000 2.500 0.000 O9 C8 #10 N11 #6 H11 6 3 9 27 0 179.999 0.000 0.000 16.000 0.000 O9 C8 #10 C5 #8 N4 6 3 63 66 1 -179.998 0.000 0.000 2.500 0.000 N2 S1 #1 C5 #8 N4 65 44 63 66 0 -0.002 0.000 0.000 7.000 0.000 N2 S1 #1 C5 #8 C8 65 44 63 3 0 179.999 0.000 0.000 7.000 0.000 N2 C3 #7 N4 #4 C5 65 64 66 63 0 0.005 0.000 0.000 7.000 0.000 N4 C5 #8 C8 #10 N11 66 63 3 9 1 0.000 0.000 0.000 2.500 0.000 N11 C8 #10 O9 #2 C10 9 3 6 1 0 0.002 0.000 0.000 5.500 0.000 C3 N2 #3 S1 #1 C5 64 65 44 63 0 0.004 0.000 0.000 7.000 0.000 C3 N4 #4 C5 #8 C8 64 66 63 3 0 179.998 0.000 0.000 7.000 0.000 C5 N4 #4 C3 #7 C6 63 66 64 4 0 179.996 0.000 0.000 7.000 0.000 C5 C8 #10 O9 #2 C10 63 3 6 1 2 -179.999 0.000 0.000 5.500 0.000 C5 C8 #10 N11 #6 H11 63 3 9 27 0 0.001 0.000 0.000 16.000 0.000 C8 O9 #2 C10 #11 H101 3 6 1 5 0 -180.000 0.000 0.572 0.000 -0.304 C8 O9 #2 C10 #11 H102 3 6 1 5 0 -61.701 0.421 0.572 0.000 -0.304 C8 O9 #2 C10 #11 H103 3 6 1 5 0 61.699 0.421 0.572 0.000 -0.304 TOTAL TORSION STRAIN ENERGY = 0.8420 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 53.588 7.607 17.479 -9.871 45.139 0.842 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O9 #2 S1 #1 2.959 2.578 4.372 -1.794 -6.431 4.057 0.117 N4 #4 O9 #2 3.591 -0.074 0.074 -0.148 16.627 3.590 0.074 N7 #5 S1 #1 4.949 -0.070 0.013 -0.083 -6.687 4.162 0.130 N7 #5 N2 #3 3.464 -0.002 0.305 -0.307 20.119 3.890 0.072 N7 #5 N4 #4 3.509 -0.052 0.172 -0.223 22.037 3.767 0.070 N11 #6 S1 #1 3.993 -0.121 0.192 -0.313 -9.463 4.127 0.126 N11 #6 N4 #4 2.880 0.684 1.421 -0.736 40.841 3.709 0.071 C3 #7 O9 #2 4.511 -0.041 0.011 -0.051 -16.747 3.936 0.063 C3 #7 N11 #6 4.235 -0.060 0.033 -0.094 -35.239 4.015 0.066 C5 #8 N7 #5 4.678 -0.043 0.010 -0.053 -11.468 4.055 0.068 C6 #9 S1 #1 3.803 -0.006 0.559 -0.565 6.285 4.268 0.133 C6 #9 C5 #8 3.547 0.106 0.497 -0.391 10.920 4.174 0.068 C8 #10 N2 #3 3.885 -0.069 0.083 -0.152 -22.088 3.938 0.070 C8 #10 C3 #7 3.583 0.029 0.349 -0.319 25.123 4.095 0.067 C10 #11 S1 #1 4.387 -0.118 0.069 -0.187 3.787 4.180 0.128 C10 #11 N11 #6 2.688 2.640 4.090 -1.449 -21.648 3.867 0.069 C10 #11 C5 #8 3.660 -0.014 0.254 -0.268 5.509 4.075 0.067 H11 #12 N4 #4 2.370 -0.016 0.035 -0.051 -31.028 2.494 0.018 H11 #12 C5 #8 2.419 0.936 1.505 -0.569 11.828 3.403 0.031 H101 #13 N11 #6 3.764 -0.026 0.012 -0.038 0.000 3.489 0.031 H101 #13 C8 #10 3.270 -0.007 0.102 -0.109 0.000 3.633 0.027 H102 #14 N11 #6 2.683 0.343 0.685 -0.342 0.000 3.489 0.031 H102 #14 C5 #8 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025 H102 #14 C8 #10 2.675 0.540 0.938 -0.397 0.000 3.633 0.027 H103 #15 N11 #6 2.683 0.343 0.685 -0.342 0.000 3.489 0.031 H103 #15 C5 #8 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025 H103 #15 C8 #10 2.675 0.540 0.938 -0.397 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-6-,N-6--DIMETHYLADENINE DIHYDROCHLORIDE 981051407 New Structure Name/Conformational Index: COJFIQ RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPD+ C2 #2 CB N3 #3 NPYD C4 #4 C5 C5 #5 C5 C6 #6 CB N6 #7 NC=N N7 #8 NIM+ C8 #9 CIM+ N9 #10 NIM+ C10 #11 CR C11 #12 CR H1 #13 HPD+ H7 #14 HIM+ H8 #15 HC H9 #16 HIM+ H10 #17 HC H11 #18 HC H12 #19 HC H13 #20 HC H14 #21 HC H15 #22 HC H2 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 58 C2 #2 37 N3 #3 38 C4 #4 78 C5 #5 78 C6 #6 37 N6 #7 40 N7 #8 81 C8 #9 80 N9 #10 81 C10 #11 1 C11 #12 1 H1 #13 36 H7 #14 36 H8 #15 5 H9 #16 36 H10 #17 5 H11 #18 5 H12 #19 5 H13 #20 5 H14 #21 5 H15 #22 5 H2 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N6 #7 0.000 N7 #8 0.500 C8 #9 0.000 N9 #10 0.500 C10 #11 0.000 C11 #12 0.000 H1 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000 H14 #21 0.000 H15 #22 0.000 H2 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.179 C2 #2 0.521 N3 #3 -0.579 C4 #4 0.619 C5 #5 0.309 C6 #6 0.502 N6 #7 -0.838 N7 #8 -0.700 C8 #9 0.650 N9 #10 -0.700 C10 #11 0.369 C11 #12 0.369 H1 #13 0.457 H7 #14 0.450 H8 #15 0.150 H9 #16 0.450 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000 H14 #21 0.000 H15 #22 0.000 H2 #23 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 74.97485 Bond Stretching 2.11429 Angle Bending 8.54142 Out-of-Plane Bending -0.38986 Stretch-Bend -0.06255 Bond Torsion Rotatable Bonds 8.09801 Ring Bonds 0.14863 Total Torsion 8.24664 Nonbonded vdW Repulsion 35.60191 vdW Attraction -18.94110 Net vdW 16.66081 Electrostatic 39.86409 RMS gradient = 2.78E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 58 37 0 1.343 1.326 0.017 0.146 7.432 N1 #1 C6 #6 58 37 0 1.352 1.326 0.026 0.340 7.432 N1 #1 H1 #13 58 36 0 1.021 1.019 0.002 0.002 6.610 C2 #2 N3 #3 37 38 0 1.350 1.333 0.017 0.122 5.737 C2 #2 H2 #23 37 5 0 1.088 1.084 0.004 0.008 5.306 N3 #3 C4 #4 38 78 0 1.366 1.366 0.000 0.000 6.218 C4 #4 C5 #5 78 78 0 1.391 1.374 0.017 0.109 5.573 C4 #4 N9 #10 78 81 0 1.361 1.381 -0.020 0.148 5.046 C5 #5 C6 #6 78 37 0 1.412 1.375 0.037 0.610 6.719 C5 #5 N7 #8 78 81 0 1.393 1.381 0.012 0.048 5.046 C6 #6 N6 #7 37 40 0 1.389 1.398 -0.009 0.034 6.168 N6 #7 C10 #11 40 1 0 1.474 1.446 0.028 0.271 4.922 N6 #7 C11 #12 40 1 0 1.468 1.446 0.022 0.159 4.922 N7 #8 C8 #9 81 80 0 1.345 1.335 0.010 0.057 8.237 N7 #8 H7 #14 81 36 0 1.019 1.016 0.003 0.006 6.980 C8 #9 N9 #10 80 81 0 1.335 1.335 0.000 0.000 8.237 C8 #9 H8 #15 80 5 0 1.086 1.076 0.010 0.039 5.633 N9 #10 H9 #16 81 36 0 1.019 1.016 0.003 0.005 6.980 C10 #11 H10 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #11 H11 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #11 H12 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #12 H13 #20 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #12 H14 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #12 H15 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.1143 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 58 37 0 124.851 122.710 2.141 0.099 0.996 C2 N1 #1 H1 37 58 36 0 118.740 118.713 0.027 0.000 0.650 C6 N1 #1 H1 37 58 36 0 116.340 118.713 -2.373 0.082 0.650 N1 C2 #2 N3 58 37 38 0 125.110 128.362 -3.252 0.232 0.979 N1 C2 #2 H2 58 37 5 0 117.257 113.316 3.941 0.231 0.699 N3 C2 #2 H2 38 37 5 0 117.629 115.588 2.041 0.062 0.693 C2 N3 #3 C4 37 38 78 0 111.433 114.813 -3.380 0.287 1.118 N3 C4 #4 C5 38 78 78 0 125.972 130.617 -4.645 0.412 0.844 N3 C4 #4 N9 38 78 81 0 126.672 123.532 3.140 0.216 1.023 C5 C4 #4 N9 78 78 81 0 107.356 105.130 2.226 0.139 1.302 C4 C5 #5 C6 78 78 37 0 119.542 128.249 -8.707 1.416 0.803 C4 C5 #5 N7 78 78 81 0 104.766 105.130 -0.364 0.004 1.302 C6 C5 #5 N7 37 78 81 0 135.686 128.714 6.972 0.876 0.864 N1 C6 #6 C5 58 37 78 0 113.073 110.842 2.231 0.128 1.188 N1 C6 #6 N6 58 37 40 0 116.822 119.417 -2.595 0.166 1.103 C5 C6 #6 N6 78 37 40 0 129.973 123.604 6.369 0.791 0.931 C6 N6 #7 C10 37 40 1 0 114.794 107.349 7.445 0.962 0.835 C6 N6 #7 C11 37 40 1 0 118.269 107.349 10.920 2.016 0.835 C10 N6 #7 C11 1 40 1 0 113.326 113.703 -0.377 0.003 1.064 C5 N7 #8 C8 78 81 80 0 110.375 110.556 -0.181 0.001 0.957 C5 N7 #8 H7 78 81 36 0 126.988 124.658 2.330 0.068 0.578 C8 N7 #8 H7 80 81 36 0 122.632 124.787 -2.155 0.059 0.575 N7 C8 #9 N9 81 80 81 0 106.873 108.609 -1.736 0.081 1.205 N7 C8 #9 H8 81 80 5 0 126.430 125.682 0.748 0.008 0.651 N9 C8 #9 H8 81 80 5 0 126.697 125.682 1.015 0.015 0.651 C4 N9 #10 C8 78 81 80 0 110.628 110.556 0.072 0.000 0.957 C4 N9 #10 H9 78 81 36 0 124.201 124.658 -0.457 0.003 0.578 C8 N9 #10 H9 80 81 36 0 125.171 124.787 0.384 0.002 0.575 N6 C10 #11 H10 40 1 5 0 110.683 109.870 0.813 0.010 0.719 N6 C10 #11 H11 40 1 5 0 110.262 109.870 0.392 0.002 0.719 N6 C10 #11 H12 40 1 5 0 111.432 109.870 1.562 0.038 0.719 H10 C10 #11 H11 5 1 5 0 108.426 108.836 -0.410 0.002 0.516 H10 C10 #11 H12 5 1 5 0 108.785 108.836 -0.051 0.000 0.516 H11 C10 #11 H12 5 1 5 0 107.137 108.836 -1.699 0.033 0.516 N6 C11 #12 H13 40 1 5 0 111.098 109.870 1.228 0.024 0.719 N6 C11 #12 H14 40 1 5 0 109.918 109.870 0.048 0.000 0.719 N6 C11 #12 H15 40 1 5 0 111.210 109.870 1.340 0.028 0.719 H13 C11 #12 H14 5 1 5 0 107.056 108.836 -1.780 0.036 0.516 H13 C11 #12 H15 5 1 5 0 109.375 108.836 0.539 0.003 0.516 H14 C11 #12 H15 5 1 5 0 108.048 108.836 -0.788 0.007 0.516 TOTAL ANGLE STRAIN ENERGY = 8.5414 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 58 37 0 124.851 2.141 0.017 0.027 0.300 C6 N1 #1 C2 37 58 37 0 124.851 2.141 0.026 0.042 0.300 C2 N1 #1 H1 37 58 36 0 118.740 0.027 0.017 0.000 0.300 H1 N1 #1 C2 36 58 37 0 118.740 0.027 0.002 0.000 0.100 C6 N1 #1 H1 37 58 36 0 116.340 -2.373 0.026 -0.046 0.300 H1 N1 #1 C6 36 58 37 0 116.340 -2.373 0.002 -0.001 0.100 N1 C2 #2 N3 58 37 38 0 125.110 -3.252 0.017 -0.041 0.300 N3 C2 #2 N1 38 37 58 0 125.110 -3.252 0.017 -0.043 0.300 N1 C2 #2 H2 58 37 5 0 117.257 3.941 0.017 0.050 0.300 H2 C2 #2 N1 5 37 58 0 117.257 3.941 0.004 0.004 0.100 N3 C2 #2 H2 38 37 5 0 117.629 2.041 0.017 0.035 0.389 H2 C2 #2 N3 5 37 38 0 117.629 2.041 0.004 0.006 0.267 C2 N3 #3 C4 37 38 78 0 111.433 -3.380 0.017 -0.045 0.300 C4 N3 #3 C2 78 38 37 0 111.433 -3.380 0.000 -0.001 0.300 N3 C4 #4 C5 38 78 78 0 125.972 -4.645 0.000 -0.001 0.300 C5 C4 #4 N3 78 78 38 0 125.972 -4.645 0.017 -0.059 0.300 N3 C4 #4 N9 38 78 81 0 126.672 3.140 0.000 0.001 0.300 N9 C4 #4 N3 81 78 38 0 126.672 3.140 -0.020 -0.047 0.300 C5 C4 #4 N9 78 78 81 0 107.356 2.226 0.017 -0.037 -0.398 N9 C4 #4 C5 81 78 78 0 107.356 2.226 -0.020 -0.035 0.314 C4 C5 #5 C6 78 78 37 0 119.542 -8.707 0.017 -0.110 0.300 C6 C5 #5 C4 37 78 78 0 119.542 -8.707 0.037 -0.242 0.300 C4 C5 #5 N7 78 78 81 0 104.766 -0.364 0.017 0.006 -0.398 N7 C5 #5 C4 81 78 78 0 104.766 -0.364 0.012 -0.003 0.314 C6 C5 #5 N7 37 78 81 0 135.686 6.972 0.037 0.194 0.300 N7 C5 #5 C6 81 78 37 0 135.686 6.972 0.012 0.061 0.300 N1 C6 #6 C5 58 37 78 0 113.073 2.231 0.026 0.044 0.300 C5 C6 #6 N1 78 37 58 0 113.073 2.231 0.037 0.062 0.300 N1 C6 #6 N6 58 37 40 0 116.822 -2.595 0.026 -0.051 0.300 N6 C6 #6 N1 40 37 58 0 116.822 -2.595 -0.009 0.017 0.300 C5 C6 #6 N6 78 37 40 0 129.973 6.369 0.037 0.177 0.300 N6 C6 #6 C5 40 37 78 0 129.973 6.369 -0.009 -0.041 0.300 C6 N6 #7 C10 37 40 1 0 114.794 7.445 -0.009 -0.095 0.590 C10 N6 #7 C6 1 40 37 0 114.794 7.445 0.028 0.081 0.153 C6 N6 #7 C11 37 40 1 0 118.269 10.920 -0.009 -0.140 0.590 C11 N6 #7 C6 1 40 37 0 118.269 10.920 0.022 0.091 0.153 C10 N6 #7 C11 1 40 1 0 113.326 -0.377 0.028 -0.008 0.300 C11 N6 #7 C10 1 40 1 0 113.326 -0.377 0.022 -0.006 0.300 C5 N7 #8 C8 78 81 80 0 110.375 -0.181 0.012 -0.002 0.366 C8 N7 #8 C5 80 81 78 0 110.375 -0.181 0.010 -0.002 0.419 C5 N7 #8 H7 78 81 36 0 126.988 2.330 0.012 0.025 0.368 H7 N7 #8 C5 36 81 78 0 126.988 2.330 0.003 0.000 0.021 C8 N7 #8 H7 80 81 36 0 122.632 -2.155 0.010 -0.023 0.422 H7 N7 #8 C8 36 81 80 0 122.632 -2.155 0.003 0.000 0.018 N7 C8 #9 N9 81 80 81 0 106.873 -1.736 0.010 -0.032 0.732 N9 C8 #9 N7 81 80 81 0 106.873 -1.736 0.000 0.001 0.732 N7 C8 #9 H8 81 80 5 0 126.430 0.748 0.010 0.013 0.691 H8 C8 #9 N7 5 80 81 0 126.430 0.748 0.010 -0.002 -0.101 N9 C8 #9 H8 81 80 5 0 126.697 1.015 0.000 0.000 0.691 H8 C8 #9 N9 5 80 81 0 126.697 1.015 0.010 -0.003 -0.101 C4 N9 #10 C8 78 81 80 0 110.628 0.072 -0.020 -0.001 0.366 C8 N9 #10 C4 80 81 78 0 110.628 0.072 0.000 0.000 0.419 C4 N9 #10 H9 78 81 36 0 124.201 -0.457 -0.020 0.008 0.368 H9 N9 #10 C4 36 81 78 0 124.201 -0.457 0.003 0.000 0.021 C8 N9 #10 H9 80 81 36 0 125.171 0.384 0.000 0.000 0.422 H9 N9 #10 C8 36 81 80 0 125.171 0.384 0.003 0.000 0.018 N6 C10 #11 H10 40 1 5 0 110.683 0.813 0.028 0.019 0.335 H10 C10 #11 N6 5 1 40 0 110.683 0.813 0.003 0.000 0.023 N6 C10 #11 H11 40 1 5 0 110.262 0.392 0.028 0.009 0.335 H11 C10 #11 N6 5 1 40 0 110.262 0.392 0.002 0.000 0.023 N6 C10 #11 H12 40 1 5 0 111.432 1.562 0.028 0.037 0.335 H12 C10 #11 N6 5 1 40 0 111.432 1.562 0.002 0.000 0.023 H10 C10 #11 H11 5 1 5 0 108.426 -0.410 0.003 0.000 0.115 H11 C10 #11 H10 5 1 5 0 108.426 -0.410 0.002 0.000 0.115 H10 C10 #11 H12 5 1 5 0 108.785 -0.051 0.003 0.000 0.115 H12 C10 #11 H10 5 1 5 0 108.785 -0.051 0.002 0.000 0.115 H11 C10 #11 H12 5 1 5 0 107.137 -1.699 0.002 -0.001 0.115 H12 C10 #11 H11 5 1 5 0 107.137 -1.699 0.002 -0.001 0.115 N6 C11 #12 H13 40 1 5 0 111.098 1.228 0.022 0.022 0.335 H13 C11 #12 N6 5 1 40 0 111.098 1.228 0.003 0.000 0.023 N6 C11 #12 H14 40 1 5 0 109.918 0.048 0.022 0.001 0.335 H14 C11 #12 N6 5 1 40 0 109.918 0.048 0.002 0.000 0.023 N6 C11 #12 H15 40 1 5 0 111.210 1.340 0.022 0.024 0.335 H15 C11 #12 N6 5 1 40 0 111.210 1.340 0.002 0.000 0.023 H13 C11 #12 H14 5 1 5 0 107.056 -1.780 0.003 -0.001 0.115 H14 C11 #12 H13 5 1 5 0 107.056 -1.780 0.002 -0.001 0.115 H13 C11 #12 H15 5 1 5 0 109.375 0.539 0.003 0.000 0.115 H15 C11 #12 H13 5 1 5 0 109.375 0.539 0.002 0.000 0.115 H14 C11 #12 H15 5 1 5 0 108.048 -0.788 0.002 -0.001 0.115 H15 C11 #12 H14 5 1 5 0 108.048 -0.788 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0625 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 H1 #13 37 58 37 36 -2.752 0.004 0.025 C2 N1 H1 C6 #6 37 58 36 37 2.575 0.004 0.025 C6 N1 H1 C2 #2 37 58 36 37 -2.520 0.003 0.025 N1 C2 N3 H2 #23 58 37 38 5 0.708 0.000 0.035 N1 C2 H2 N3 #3 58 37 5 38 -0.652 0.000 0.035 N3 C2 H2 N1 #1 38 37 5 58 0.654 0.000 0.035 N3 C4 C5 N9 #10 38 78 78 81 0.000 0.000 0.045 N3 C4 N9 C5 #5 38 78 81 78 0.000 0.000 0.045 C5 C4 N9 N3 #3 78 78 81 38 0.000 0.000 0.045 C4 C5 C6 N7 #8 78 78 37 81 -0.712 0.000 0.045 C4 C5 N7 C6 #6 78 78 81 37 0.640 0.000 0.045 C6 C5 N7 C4 #4 37 78 81 78 -0.886 0.001 0.045 N1 C6 C5 N6 #7 58 37 78 40 -3.348 0.009 0.035 N1 C6 N6 C5 #5 58 37 40 78 3.452 0.009 0.035 C5 C6 N6 N1 #1 78 37 40 58 -4.020 0.012 0.035 C6 N6 C10 C11 #12 37 40 1 1 -36.075 -0.143 -0.005 C6 N6 C11 C10 #11 37 40 1 1 37.369 -0.153 -0.005 C10 N6 C11 C6 #6 1 40 1 37 -35.601 -0.139 -0.005 C5 N7 C8 H7 #14 78 81 80 36 0.616 0.000 0.016 C5 N7 H7 C8 #9 78 81 36 80 -0.723 0.000 0.016 C8 N7 H7 C5 #5 80 81 36 78 0.685 0.000 0.016 N7 C8 N9 H8 #15 81 80 81 5 0.188 0.000 0.057 N7 C8 H8 N9 #10 81 80 5 81 -0.224 0.000 0.057 N9 C8 H8 N7 #8 81 80 5 81 0.225 0.000 0.057 C4 N9 C8 H9 #16 78 81 80 36 0.000 0.000 0.016 C4 N9 H9 C8 #9 78 81 36 80 0.000 0.000 0.016 C8 N9 H9 C4 #4 80 81 36 78 0.000 0.000 0.016 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3899 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C4 58 37 38 78 0 -0.738 0.001 0.000 7.000 0.000 N1 C6 #6 C5 #5 C4 58 37 78 78 0 -1.394 0.004 0.000 6.000 0.000 N1 C6 #6 C5 #5 N7 58 37 78 81 0 179.625 0.000 0.000 6.000 0.000 N1 C6 #6 N6 #7 C10 58 37 40 1 0 67.432 3.411 0.000 4.000 0.000 N1 C6 #6 N6 #7 C11 58 37 40 1 0 -154.526 0.740 0.000 4.000 0.000 C2 N1 #1 C6 #6 C5 37 58 37 78 0 1.371 0.003 0.000 6.000 0.000 C2 N1 #1 C6 #6 N6 37 58 37 40 0 177.619 0.010 0.000 6.000 0.000 C2 N3 #3 C4 #4 C5 37 38 78 78 0 0.632 0.001 0.000 6.000 0.000 C2 N3 #3 C4 #4 N9 37 38 78 81 0 -179.312 0.001 0.000 6.000 0.000 N3 C2 #2 N1 #1 C6 38 37 58 37 0 -0.299 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 H1 38 37 58 36 0 176.562 0.022 0.000 6.000 0.000 N3 C4 #4 C5 #5 C6 38 78 78 37 0 0.452 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 N7 38 78 78 81 0 179.716 0.000 0.000 7.000 0.000 N3 C4 #4 N9 #10 C8 38 78 81 80 0 -179.912 0.000 0.000 4.000 0.000 N3 C4 #4 N9 #10 H9 38 78 81 36 0 0.129 0.000 0.000 4.000 0.000 C4 N3 #3 C2 #2 H2 78 38 37 5 0 178.463 0.005 0.000 7.000 0.000 C4 C5 #5 C6 #6 N6 78 78 37 40 0 -177.024 0.016 0.000 6.000 0.000 C4 C5 #5 N7 #8 C8 78 78 81 80 0 0.422 0.000 0.000 4.000 0.000 C4 C5 #5 N7 #8 H7 78 78 81 36 0 -178.807 0.002 0.000 4.000 0.000 C4 N9 #10 C8 #9 N7 78 81 80 81 0 0.128 0.000 0.000 4.000 0.000 C4 N9 #10 C8 #9 H8 78 81 80 5 0 179.893 0.000 0.000 4.000 0.000 C5 C4 #4 N9 #10 C8 78 78 81 80 0 0.136 0.000 0.000 4.000 0.000 C5 C4 #4 N9 #10 H9 78 78 81 36 0 -179.824 0.000 0.000 4.000 0.000 C5 C6 #6 N1 #1 H1 78 37 58 36 0 -175.558 0.036 0.000 6.000 0.000 C5 C6 #6 N6 #7 C10 78 37 40 1 0 -117.074 3.171 0.000 4.000 0.000 C5 C6 #6 N6 #7 C11 78 37 40 1 0 20.968 0.512 0.000 4.000 0.000 C5 N7 #8 C8 #9 N9 78 81 80 81 0 -0.347 0.000 0.000 4.000 0.000 C5 N7 #8 C8 #9 H8 78 81 80 5 0 179.887 0.000 0.000 4.000 0.000 C6 N1 #1 C2 #2 H2 37 58 37 5 0 -179.503 0.000 0.000 6.000 0.000 C6 C5 #5 C4 #4 N9 37 78 78 81 0 -179.595 0.000 0.000 7.000 0.000 C6 C5 #5 N7 #8 C8 37 78 81 80 0 179.505 0.000 0.000 4.000 0.000 C6 C5 #5 N7 #8 H7 37 78 81 36 0 0.276 0.000 0.000 4.000 0.000 C6 N6 #7 C10 #11 H10 37 40 1 5 0 68.117 0.015 0.000 0.000 0.329 C6 N6 #7 C10 #11 H11 37 40 1 5 0 -171.916 0.015 0.000 0.000 0.329 C6 N6 #7 C10 #11 H12 37 40 1 5 0 -53.079 0.011 0.000 0.000 0.329 C6 N6 #7 C11 #12 H13 37 40 1 5 0 46.598 0.039 0.000 0.000 0.329 C6 N6 #7 C11 #12 H14 37 40 1 5 0 164.904 0.049 0.000 0.000 0.329 C6 N6 #7 C11 #12 H15 37 40 1 5 0 -75.485 0.051 0.000 0.000 0.329 N6 C6 #6 N1 #1 H1 40 37 58 36 0 0.690 0.001 0.000 6.000 0.000 N6 C6 #6 C5 #5 N7 40 37 78 81 0 3.995 0.029 0.000 6.000 0.000 N7 C5 #5 C4 #4 N9 81 78 78 81 0 -0.331 0.000 0.000 7.000 0.000 N7 C8 #9 N9 #10 H9 81 80 81 36 0 -179.913 0.000 0.000 4.000 0.000 N9 C8 #9 N7 #8 H7 81 80 81 36 0 178.922 0.001 0.000 4.000 0.000 C10 N6 #7 C11 #12 H13 1 40 1 5 0 -174.776 0.005 0.000 0.000 0.250 C10 N6 #7 C11 #12 H14 1 40 1 5 0 -56.470 0.002 0.000 0.000 0.250 C10 N6 #7 C11 #12 H15 1 40 1 5 0 63.140 0.002 0.000 0.000 0.250 C11 N6 #7 C10 #11 H10 1 40 1 5 0 -71.998 0.024 0.000 0.000 0.250 C11 N6 #7 C10 #11 H11 1 40 1 5 0 47.969 0.024 0.000 0.000 0.250 C11 N6 #7 C10 #11 H12 1 40 1 5 0 166.807 0.029 0.000 0.000 0.250 H1 N1 #1 C2 #2 H2 36 58 37 5 0 -2.641 0.013 0.000 6.000 0.000 H7 N7 #8 C8 #9 H8 36 81 80 5 0 -0.844 0.001 0.000 4.000 0.000 H8 C8 #9 N9 #10 H9 5 80 81 36 0 -0.148 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.2466 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 64.623 16.661 35.602 -18.941 39.864 8.098 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.628 4.061 5.910 -1.848 -10.305 3.975 0.064 C5 #5 C2 #2 2.680 5.853 8.267 -2.415 14.687 4.193 0.068 C6 #6 N3 #3 2.892 1.583 2.639 -1.056 -24.605 3.995 0.065 N6 #7 C2 #2 3.609 -0.001 0.289 -0.290 -29.727 4.055 0.068 N6 #7 N3 #3 4.271 -0.052 0.016 -0.068 37.294 3.816 0.072 N6 #7 C4 #4 3.757 -0.046 0.177 -0.224 -33.947 4.055 0.068 N7 #8 N1 #1 3.680 -0.072 0.072 -0.144 8.365 3.679 0.072 N7 #8 C2 #2 4.025 -0.064 0.055 -0.118 -29.716 3.975 0.064 N7 #8 N3 #3 3.537 -0.065 0.131 -0.196 28.144 3.708 0.072 N7 #8 N6 #7 3.303 0.041 0.390 -0.349 43.583 3.791 0.071 C8 #9 C2 #2 4.423 -0.053 0.021 -0.075 25.139 4.055 0.066 C8 #9 N3 #3 3.537 -0.047 0.180 -0.228 -26.133 3.816 0.069 C8 #9 C6 #6 3.646 -0.015 0.249 -0.264 21.989 4.055 0.066 N9 #10 N1 #1 3.971 -0.061 0.027 -0.087 10.348 3.679 0.072 N9 #10 C2 #2 3.558 -0.009 0.255 -0.265 -25.174 3.975 0.064 N9 #10 C6 #6 3.550 -0.006 0.262 -0.268 -24.310 3.975 0.064 C10 #11 N1 #1 2.977 0.618 1.304 -0.687 -5.437 3.819 0.068 C10 #11 C2 #2 4.242 -0.063 0.040 -0.102 14.879 4.075 0.067 C10 #11 C4 #4 4.688 -0.042 0.011 -0.053 16.013 4.075 0.067 C10 #11 C5 #5 3.574 0.024 0.337 -0.312 7.837 4.075 0.067 C10 #11 N7 #8 4.318 -0.047 0.014 -0.061 -19.644 3.819 0.068 C11 #12 N1 #1 3.633 -0.061 0.128 -0.189 -4.467 3.819 0.068 C11 #12 C4 #4 4.392 -0.056 0.025 -0.081 17.078 4.075 0.067 C11 #12 C5 #5 3.030 1.161 2.067 -0.906 9.224 4.075 0.067 C11 #12 N7 #8 3.196 0.163 0.597 -0.434 -26.432 3.819 0.068 C11 #12 C8 #9 4.524 -0.042 0.010 -0.052 17.418 3.914 0.068 H1 #13 C4 #4 3.647 -0.027 0.013 -0.040 25.409 3.403 0.031 H1 #13 C5 #5 3.234 -0.028 0.060 -0.087 10.711 3.403 0.031 H1 #13 N6 #7 2.454 -0.014 0.036 -0.051 -38.107 2.602 0.017 H1 #13 C10 #11 2.803 0.042 0.224 -0.182 19.633 3.276 0.033 H7 #14 C4 #4 3.199 -0.025 0.068 -0.094 21.353 3.403 0.031 H7 #14 C6 #6 3.021 0.001 0.137 -0.136 18.320 3.403 0.031 H7 #14 N9 #10 3.126 -0.036 0.039 -0.075 -24.705 3.146 0.036 H7 #14 C11 #12 2.787 0.050 0.239 -0.189 19.438 3.276 0.033 H8 #15 C4 #4 3.266 0.025 0.155 -0.130 6.973 3.793 0.025 H8 #15 C5 #5 3.297 0.016 0.138 -0.122 3.449 3.793 0.025 H8 #15 H7 #14 2.540 -0.009 0.069 -0.078 6.492 2.792 0.021 H9 #16 C5 #5 3.198 -0.025 0.069 -0.094 10.662 3.403 0.031 H9 #16 N7 #8 3.137 -0.036 0.037 -0.073 -24.617 3.146 0.036 H9 #16 H8 #15 2.571 -0.013 0.059 -0.072 6.414 2.792 0.021 H10 #17 N1 #1 3.480 -0.032 0.025 -0.057 0.000 3.409 0.033 H10 #17 C5 #5 3.597 -0.021 0.048 -0.069 0.000 3.793 0.025 H10 #17 C6 #6 2.766 0.544 0.923 -0.379 0.000 3.793 0.025 H10 #17 C11 #12 2.825 0.228 0.498 -0.270 0.000 3.599 0.028 H11 #18 C6 #6 3.339 0.006 0.119 -0.113 0.000 3.793 0.025 H11 #18 C11 #12 2.636 0.591 1.012 -0.421 0.000 3.599 0.028 H12 #19 N1 #1 2.701 0.229 0.526 -0.297 0.000 3.409 0.033 H12 #19 C2 #2 3.880 -0.024 0.018 -0.042 0.000 3.793 0.025 H12 #19 C5 #5 3.944 -0.023 0.015 -0.038 0.000 3.793 0.025 H12 #19 C6 #6 2.669 0.821 1.296 -0.476 0.000 3.793 0.025 H12 #19 C11 #12 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028 H12 #19 H1 #13 2.271 0.093 0.255 -0.162 0.000 2.792 0.021 H13 #20 C5 #5 2.959 0.220 0.466 -0.246 0.000 3.793 0.025 H13 #20 C6 #6 2.678 0.790 1.255 -0.465 0.000 3.793 0.025 H13 #20 N7 #8 2.997 0.010 0.162 -0.152 0.000 3.409 0.033 H13 #20 C10 #11 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H13 #20 H7 #14 2.648 -0.018 0.041 -0.060 0.000 2.792 0.021 H14 #21 C6 #6 3.352 0.004 0.114 -0.110 0.000 3.793 0.025 H14 #21 C10 #11 2.689 0.459 0.829 -0.370 0.000 3.599 0.028 H14 #21 H11 #18 2.400 0.107 0.279 -0.172 0.000 2.970 0.022 H15 #22 C5 #5 3.107 0.094 0.274 -0.180 0.000 3.793 0.025 H15 #22 C6 #6 2.876 0.330 0.625 -0.295 0.000 3.793 0.025 H15 #22 N7 #8 2.897 0.051 0.240 -0.189 0.000 3.409 0.033 H15 #22 C10 #11 2.760 0.323 0.636 -0.314 0.000 3.599 0.028 H15 #22 H7 #14 2.244 0.116 0.291 -0.175 0.000 2.792 0.021 H15 #22 H10 #17 2.688 -0.008 0.075 -0.083 0.000 2.970 0.022 H15 #22 H11 #18 2.993 -0.021 0.020 -0.041 0.000 2.970 0.022 H2 #23 C4 #4 3.247 0.030 0.166 -0.135 7.014 3.793 0.025 H2 #23 C5 #5 3.767 -0.025 0.027 -0.051 4.032 3.793 0.025 H2 #23 C6 #6 3.339 0.007 0.119 -0.113 5.534 3.793 0.025 H2 #23 H1 #13 2.334 0.052 0.187 -0.136 7.162 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (3RS)-4,4-DIMETHYL-PENT-1-YN-3-YL-(SR)-METHANESULFINATE 981051407 New Structure Name/Conformational Index: COKDEL ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O O1 #2 O=S O2 #3 OS=O C1 #4 CR C2 #5 CR C3 #6 CSP C4 #7 CSP C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 CR H2 #12 HC H4 #13 HC H11 #14 HC H12 #15 HC H13 #16 HC H61 #17 HC H62 #18 HC H63 #19 HC H71 #20 HC H72 #21 HC H73 #22 HC H81 #23 HC H82 #24 HC H83 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 O1 #2 7 O2 #3 6 C1 #4 1 C2 #5 1 C3 #6 4 C4 #7 4 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 1 H2 #12 5 H4 #13 5 H11 #14 5 H12 #15 5 H13 #16 5 H61 #17 5 H62 #18 5 H63 #19 5 H71 #20 5 H72 #21 5 H73 #22 5 H81 #23 5 H82 #24 5 H83 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000 H4 #13 0.000 H11 #14 0.000 H12 #15 0.000 H13 #16 0.000 H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H71 #20 0.000 H72 #21 0.000 H73 #22 0.000 H81 #23 0.000 H82 #24 0.000 H83 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.359 O1 #2 -0.500 O2 #3 -0.332 C1 #4 0.194 C2 #5 0.480 C3 #6 -0.200 C4 #7 -0.177 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000 H4 #13 0.177 H11 #14 0.000 H12 #15 0.000 H13 #16 0.000 H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H71 #20 0.000 H72 #21 0.000 H73 #22 0.000 H81 #23 0.000 H82 #24 0.000 H83 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 11.80920 Bond Stretching 2.13652 Angle Bending 1.64092 Out-of-Plane Bending 0.00000 Stretch-Bend 0.17363 Bond Torsion Rotatable Bonds 3.36500 Ring Bonds 0.00000 Total Torsion 3.36500 Nonbonded vdW Repulsion 35.05667 vdW Attraction -22.20549 Net vdW 12.85118 Electrostatic -8.35806 RMS gradient = 3.08E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 17 7 0 1.500 1.500 0.000 0.000 8.770 S1 #1 O2 #3 17 6 0 1.611 1.608 0.003 0.004 5.779 S1 #1 C1 #4 17 1 0 1.810 1.813 -0.003 0.002 2.841 O2 #3 C2 #5 6 1 0 1.433 1.418 0.015 0.079 5.047 C1 #4 H11 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #4 H12 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766 C1 #4 H13 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #5 C3 #6 1 4 0 1.481 1.459 0.022 0.153 4.707 C2 #5 C5 #8 1 1 0 1.563 1.508 0.055 0.819 4.258 C2 #5 H2 #12 1 5 0 1.100 1.093 0.007 0.015 4.766 C3 #6 C4 #7 4 4 0 1.201 1.200 0.001 0.002 15.206 C4 #7 H4 #13 4 5 0 1.066 1.065 0.001 0.000 5.726 C5 #8 C6 #9 1 1 0 1.545 1.508 0.037 0.386 4.258 C5 #8 C7 #10 1 1 0 1.541 1.508 0.033 0.321 4.258 C5 #8 C8 #11 1 1 0 1.542 1.508 0.034 0.332 4.258 C6 #9 H61 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #9 H62 #18 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #9 H63 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 H71 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #10 H72 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 H73 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #11 H81 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #11 H82 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #11 H83 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.1365 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 7 17 6 0 107.163 107.431 -0.268 0.003 1.850 O1 S1 #1 C1 7 17 1 0 107.524 107.104 0.420 0.005 1.408 O2 S1 #1 C1 6 17 1 0 92.999 92.132 0.867 0.030 1.863 S1 O2 #3 C2 17 6 1 0 115.555 111.951 3.604 0.415 1.493 S1 C1 #4 H11 17 1 5 0 109.329 107.944 1.385 0.026 0.634 S1 C1 #4 H12 17 1 5 0 108.664 107.944 0.720 0.007 0.634 S1 C1 #4 H13 17 1 5 0 109.803 107.944 1.859 0.047 0.634 H11 C1 #4 H12 5 1 5 0 109.461 108.836 0.625 0.004 0.516 H11 C1 #4 H13 5 1 5 0 110.040 108.836 1.204 0.016 0.516 H12 C1 #4 H13 5 1 5 0 109.522 108.836 0.686 0.005 0.516 O2 C2 #5 C3 6 1 4 0 108.408 109.977 -1.569 0.069 1.273 O2 C2 #5 C5 6 1 1 0 108.805 108.133 0.672 0.010 0.992 O2 C2 #5 H2 6 1 5 0 110.995 108.577 2.418 0.098 0.781 C3 C2 #5 C5 4 1 1 0 112.687 110.265 2.422 0.127 1.006 C3 C2 #5 H2 4 1 5 0 108.300 111.417 -3.117 0.134 0.615 C5 C2 #5 H2 1 1 5 0 107.668 110.549 -2.881 0.118 0.636 C2 C3 #6 C4 1 4 4 0 179.406 180.000 -0.594 0.003 0.423 C3 C4 #7 H4 4 4 5 0 179.965 180.000 -0.035 0.000 0.281 C2 C5 #8 C6 1 1 1 0 108.994 109.608 -0.614 0.007 0.851 C2 C5 #8 C7 1 1 1 0 110.792 109.608 1.184 0.026 0.851 C2 C5 #8 C8 1 1 1 0 111.968 109.608 2.360 0.102 0.851 C6 C5 #8 C7 1 1 1 0 108.020 109.608 -1.588 0.048 0.851 C6 C5 #8 C8 1 1 1 0 107.819 109.608 -1.789 0.060 0.851 C7 C5 #8 C8 1 1 1 0 109.123 109.608 -0.485 0.004 0.851 C5 C6 #9 H61 1 1 5 0 111.178 110.549 0.629 0.005 0.636 C5 C6 #9 H62 1 1 5 0 111.685 110.549 1.136 0.018 0.636 C5 C6 #9 H63 1 1 5 0 111.044 110.549 0.495 0.003 0.636 H61 C6 #9 H62 5 1 5 0 107.328 108.836 -1.508 0.026 0.516 H61 C6 #9 H63 5 1 5 0 107.593 108.836 -1.243 0.018 0.516 H62 C6 #9 H63 5 1 5 0 107.817 108.836 -1.019 0.012 0.516 C5 C7 #10 H71 1 1 5 0 111.822 110.549 1.273 0.022 0.636 C5 C7 #10 H72 1 1 5 0 111.078 110.549 0.529 0.004 0.636 C5 C7 #10 H73 1 1 5 0 111.083 110.549 0.534 0.004 0.636 H71 C7 #10 H72 5 1 5 0 107.150 108.836 -1.686 0.033 0.516 H71 C7 #10 H73 5 1 5 0 107.925 108.836 -0.911 0.009 0.516 H72 C7 #10 H73 5 1 5 0 107.581 108.836 -1.255 0.018 0.516 C5 C8 #11 H81 1 1 5 0 111.581 110.549 1.032 0.015 0.636 C5 C8 #11 H82 1 1 5 0 110.923 110.549 0.374 0.002 0.636 C5 C8 #11 H83 1 1 5 0 111.687 110.549 1.138 0.018 0.636 H81 C8 #11 H82 5 1 5 0 107.375 108.836 -1.461 0.024 0.516 H81 C8 #11 H83 5 1 5 0 107.873 108.836 -0.963 0.011 0.516 H82 C8 #11 H83 5 1 5 0 107.182 108.836 -1.654 0.031 0.516 TOTAL ANGLE STRAIN ENERGY = 1.6409 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 7 17 6 0 107.163 -0.268 0.000 0.000 0.300 O2 S1 #1 O1 6 17 7 0 107.163 -0.268 0.003 -0.001 0.300 O1 S1 #1 C1 7 17 1 0 107.524 0.420 0.000 0.000 0.300 C1 S1 #1 O1 1 17 7 0 107.524 0.420 -0.003 -0.001 0.300 O2 S1 #1 C1 6 17 1 0 92.999 0.867 0.003 0.002 0.300 C1 S1 #1 O2 1 17 6 0 92.999 0.867 -0.003 -0.002 0.300 S1 O2 #3 C2 17 6 1 0 115.555 3.604 0.003 0.014 0.500 C2 O2 #3 S1 1 6 17 0 115.555 3.604 0.015 0.041 0.300 S1 C1 #4 H11 17 1 5 0 109.329 1.385 -0.003 -0.004 0.350 H11 C1 #4 S1 5 1 17 0 109.329 1.385 0.000 0.000 0.050 S1 C1 #4 H12 17 1 5 0 108.664 0.720 -0.003 -0.002 0.350 H12 C1 #4 S1 5 1 17 0 108.664 0.720 -0.001 0.000 0.050 S1 C1 #4 H13 17 1 5 0 109.803 1.859 -0.003 -0.005 0.350 H13 C1 #4 S1 5 1 17 0 109.803 1.859 0.000 0.000 0.050 H11 C1 #4 H12 5 1 5 0 109.461 0.625 0.000 0.000 0.115 H12 C1 #4 H11 5 1 5 0 109.461 0.625 -0.001 0.000 0.115 H11 C1 #4 H13 5 1 5 0 110.040 1.204 0.000 0.000 0.115 H13 C1 #4 H11 5 1 5 0 110.040 1.204 0.000 0.000 0.115 H12 C1 #4 H13 5 1 5 0 109.522 0.686 -0.001 0.000 0.115 H13 C1 #4 H12 5 1 5 0 109.522 0.686 0.000 0.000 0.115 O2 C2 #5 C3 6 1 4 0 108.408 -1.569 0.015 -0.018 0.300 C3 C2 #5 O2 4 1 6 0 108.408 -1.569 0.022 -0.026 0.300 O2 C2 #5 C5 6 1 1 0 108.805 0.672 0.015 0.011 0.417 C5 C2 #5 O2 1 1 6 0 108.805 0.672 0.055 0.016 0.173 O2 C2 #5 H2 6 1 5 0 110.995 2.418 0.015 0.040 0.436 H2 C2 #5 O2 5 1 6 0 110.995 2.418 0.007 0.001 0.013 C3 C2 #5 C5 4 1 1 0 112.687 2.422 0.022 0.040 0.300 C5 C2 #5 C3 1 1 4 0 112.687 2.422 0.055 0.100 0.300 C3 C2 #5 H2 4 1 5 0 108.300 -3.117 0.022 -0.051 0.300 H2 C2 #5 C3 5 1 4 0 108.300 -3.117 0.007 -0.005 0.100 C5 C2 #5 H2 1 1 5 0 107.668 -2.881 0.055 -0.090 0.227 H2 C2 #5 C5 5 1 1 0 107.668 -2.881 0.007 -0.003 0.070 C2 C5 #8 C6 1 1 1 0 108.994 -0.614 0.055 -0.017 0.206 C6 C5 #8 C2 1 1 1 0 108.994 -0.614 0.037 -0.012 0.206 C2 C5 #8 C7 1 1 1 0 110.792 1.184 0.055 0.033 0.206 C7 C5 #8 C2 1 1 1 0 110.792 1.184 0.033 0.020 0.206 C2 C5 #8 C8 1 1 1 0 111.968 2.360 0.055 0.067 0.206 C8 C5 #8 C2 1 1 1 0 111.968 2.360 0.034 0.042 0.206 C6 C5 #8 C7 1 1 1 0 108.020 -1.588 0.037 -0.030 0.206 C7 C5 #8 C6 1 1 1 0 108.020 -1.588 0.033 -0.027 0.206 C6 C5 #8 C8 1 1 1 0 107.819 -1.789 0.037 -0.034 0.206 C8 C5 #8 C6 1 1 1 0 107.819 -1.789 0.034 -0.032 0.206 C7 C5 #8 C8 1 1 1 0 109.123 -0.485 0.033 -0.008 0.206 C8 C5 #8 C7 1 1 1 0 109.123 -0.485 0.034 -0.009 0.206 C5 C6 #9 H61 1 1 5 0 111.178 0.629 0.037 0.013 0.227 H61 C6 #9 C5 5 1 1 0 111.178 0.629 0.003 0.000 0.070 C5 C6 #9 H62 1 1 5 0 111.685 1.136 0.037 0.024 0.227 H62 C6 #9 C5 5 1 1 0 111.685 1.136 0.003 0.001 0.070 C5 C6 #9 H63 1 1 5 0 111.044 0.495 0.037 0.010 0.227 H63 C6 #9 C5 5 1 1 0 111.044 0.495 0.003 0.000 0.070 H61 C6 #9 H62 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115 H62 C6 #9 H61 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115 H61 C6 #9 H63 5 1 5 0 107.593 -1.243 0.003 -0.001 0.115 H63 C6 #9 H61 5 1 5 0 107.593 -1.243 0.003 -0.001 0.115 H62 C6 #9 H63 5 1 5 0 107.817 -1.019 0.003 -0.001 0.115 H63 C6 #9 H62 5 1 5 0 107.817 -1.019 0.003 -0.001 0.115 C5 C7 #10 H71 1 1 5 0 111.822 1.273 0.033 0.024 0.227 H71 C7 #10 C5 5 1 1 0 111.822 1.273 0.002 0.000 0.070 C5 C7 #10 H72 1 1 5 0 111.078 0.529 0.033 0.010 0.227 H72 C7 #10 C5 5 1 1 0 111.078 0.529 0.003 0.000 0.070 C5 C7 #10 H73 1 1 5 0 111.083 0.534 0.033 0.010 0.227 H73 C7 #10 C5 5 1 1 0 111.083 0.534 0.003 0.000 0.070 H71 C7 #10 H72 5 1 5 0 107.150 -1.686 0.002 -0.001 0.115 H72 C7 #10 H71 5 1 5 0 107.150 -1.686 0.003 -0.001 0.115 H71 C7 #10 H73 5 1 5 0 107.925 -0.911 0.002 -0.001 0.115 H73 C7 #10 H71 5 1 5 0 107.925 -0.911 0.003 -0.001 0.115 H72 C7 #10 H73 5 1 5 0 107.581 -1.255 0.003 -0.001 0.115 H73 C7 #10 H72 5 1 5 0 107.581 -1.255 0.003 -0.001 0.115 C5 C8 #11 H81 1 1 5 0 111.581 1.032 0.034 0.020 0.227 H81 C8 #11 C5 5 1 1 0 111.581 1.032 0.002 0.000 0.070 C5 C8 #11 H82 1 1 5 0 110.923 0.374 0.034 0.007 0.227 H82 C8 #11 C5 5 1 1 0 110.923 0.374 0.003 0.000 0.070 C5 C8 #11 H83 1 1 5 0 111.687 1.138 0.034 0.022 0.227 H83 C8 #11 C5 5 1 1 0 111.687 1.138 0.002 0.000 0.070 H81 C8 #11 H82 5 1 5 0 107.375 -1.461 0.002 -0.001 0.115 H82 C8 #11 H81 5 1 5 0 107.375 -1.461 0.003 -0.001 0.115 H81 C8 #11 H83 5 1 5 0 107.873 -0.963 0.002 -0.001 0.115 H83 C8 #11 H81 5 1 5 0 107.873 -0.963 0.002 -0.001 0.115 H82 C8 #11 H83 5 1 5 0 107.182 -1.654 0.003 -0.002 0.115 H83 C8 #11 H82 5 1 5 0 107.182 -1.654 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1736 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 S1 O2 C1 #4 7 17 6 1 70.403 0.000 0.000 O1 S1 C1 O2 #3 7 17 1 6 -70.722 0.000 0.000 O2 S1 C1 O1 #2 6 17 1 7 64.337 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 O2 #3 C2 #5 C3 17 6 1 4 0 94.592 0.124 0.000 0.000 0.200 S1 O2 #3 C2 #5 C5 17 6 1 1 0 -142.537 0.138 0.000 0.000 0.200 S1 O2 #3 C2 #5 H2 17 6 1 5 0 -24.236 0.130 0.000 0.000 0.200 O1 S1 #1 O2 #3 C2 7 17 6 1 0 64.165 1.153 0.000 1.423 0.000 O1 S1 #1 C1 #4 H11 7 17 1 5 0 172.931 0.007 0.000 0.000 0.212 O1 S1 #1 C1 #4 H12 7 17 1 5 0 -67.654 0.008 0.000 0.000 0.212 O1 S1 #1 C1 #4 H13 7 17 1 5 0 52.116 0.009 0.000 0.000 0.212 O2 S1 #1 C1 #4 H11 6 17 1 5 0 63.879 0.004 0.000 0.000 0.350 O2 S1 #1 C1 #4 H12 6 17 1 5 0 -176.705 0.003 0.000 0.000 0.350 O2 S1 #1 C1 #4 H13 6 17 1 5 0 -56.936 0.002 0.000 0.000 0.350 O2 C2 #5 C5 #8 C6 6 1 1 1 0 60.550 0.819 -0.688 1.757 0.477 O2 C2 #5 C5 #8 C7 6 1 1 1 0 179.278 0.000 -0.688 1.757 0.477 O2 C2 #5 C5 #8 C8 6 1 1 1 0 -58.648 0.759 -0.688 1.757 0.477 C1 S1 #1 O2 #3 C2 1 17 6 1 0 173.540 0.018 0.000 1.423 0.000 C2 C5 #8 C6 #9 H61 1 1 1 5 0 177.254 0.000 0.639 -0.630 0.264 C2 C5 #8 C6 #9 H62 1 1 1 5 0 -62.892 -0.033 0.639 -0.630 0.264 C2 C5 #8 C6 #9 H63 1 1 1 5 0 57.493 0.044 0.639 -0.630 0.264 C2 C5 #8 C7 #10 H71 1 1 1 5 0 65.114 -0.060 0.639 -0.630 0.264 C2 C5 #8 C7 #10 H72 1 1 1 5 0 -175.233 0.001 0.639 -0.630 0.264 C2 C5 #8 C7 #10 H73 1 1 1 5 0 -55.528 0.076 0.639 -0.630 0.264 C2 C5 #8 C8 #11 H81 1 1 1 5 0 58.174 0.034 0.639 -0.630 0.264 C2 C5 #8 C8 #11 H82 1 1 1 5 0 177.845 0.000 0.639 -0.630 0.264 C2 C5 #8 C8 #11 H83 1 1 1 5 0 -62.656 -0.030 0.639 -0.630 0.264 C3 C2 #5 C5 #8 C6 4 1 1 1 0 -179.190 0.000 0.000 0.000 0.300 C3 C2 #5 C5 #8 C7 4 1 1 1 0 -60.462 0.000 0.000 0.000 0.300 C3 C2 #5 C5 #8 C8 4 1 1 1 0 61.612 0.001 0.000 0.000 0.300 C6 C5 #8 C2 #5 H2 1 1 1 5 0 -59.828 0.009 0.639 -0.630 0.264 C6 C5 #8 C7 #10 H71 1 1 1 5 0 -175.570 0.001 0.639 -0.630 0.264 C6 C5 #8 C7 #10 H72 1 1 1 5 0 -55.917 0.069 0.639 -0.630 0.264 C6 C5 #8 C7 #10 H73 1 1 1 5 0 63.788 -0.044 0.639 -0.630 0.264 C6 C5 #8 C8 #11 H81 1 1 1 5 0 -61.713 -0.017 0.639 -0.630 0.264 C6 C5 #8 C8 #11 H82 1 1 1 5 0 57.958 0.037 0.639 -0.630 0.264 C6 C5 #8 C8 #11 H83 1 1 1 5 0 177.457 0.000 0.639 -0.630 0.264 C7 C5 #8 C2 #5 H2 1 1 1 5 0 58.900 0.023 0.639 -0.630 0.264 C7 C5 #8 C6 #9 H61 1 1 1 5 0 56.805 0.055 0.639 -0.630 0.264 C7 C5 #8 C6 #9 H62 1 1 1 5 0 176.660 0.000 0.639 -0.630 0.264 C7 C5 #8 C6 #9 H63 1 1 1 5 0 -62.955 -0.033 0.639 -0.630 0.264 C7 C5 #8 C8 #11 H81 1 1 1 5 0 -178.802 0.000 0.639 -0.630 0.264 C7 C5 #8 C8 #11 H82 1 1 1 5 0 -59.131 0.019 0.639 -0.630 0.264 C7 C5 #8 C8 #11 H83 1 1 1 5 0 60.368 0.002 0.639 -0.630 0.264 C8 C5 #8 C2 #5 H2 1 1 1 5 0 -179.025 0.000 0.639 -0.630 0.264 C8 C5 #8 C6 #9 H61 1 1 1 5 0 -60.997 -0.007 0.639 -0.630 0.264 C8 C5 #8 C6 #9 H62 1 1 1 5 0 58.857 0.023 0.639 -0.630 0.264 C8 C5 #8 C6 #9 H63 1 1 1 5 0 179.242 0.000 0.639 -0.630 0.264 C8 C5 #8 C7 #10 H71 1 1 1 5 0 -58.608 0.027 0.639 -0.630 0.264 C8 C5 #8 C7 #10 H72 1 1 1 5 0 61.045 -0.008 0.639 -0.630 0.264 C8 C5 #8 C7 #10 H73 1 1 1 5 0 -179.251 0.000 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 3.3650 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 7.858 12.851 35.057 -22.205 -8.358 3.365 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 O1 #2 3.041 0.304 0.820 -0.516 -19.336 3.747 0.067 C2 #5 C1 #4 3.871 -0.067 0.084 -0.152 5.900 3.938 0.068 C3 #6 S1 #1 3.339 0.910 2.112 -1.202 -5.269 4.206 0.134 C3 #6 O1 #2 4.144 -0.054 0.027 -0.081 7.918 3.889 0.062 C3 #6 C1 #4 4.632 -0.044 0.012 -0.056 -2.745 4.053 0.067 C4 #7 S1 #1 4.240 -0.134 0.121 -0.255 -4.912 4.206 0.134 C4 #7 O2 #3 3.414 0.032 0.338 -0.307 4.224 3.909 0.064 C5 #8 S1 #1 3.826 -0.095 0.324 -0.419 0.000 4.111 0.131 C5 #8 O1 #2 4.015 -0.057 0.027 -0.085 0.000 3.747 0.067 C5 #8 C4 #7 3.592 0.005 0.299 -0.293 0.000 4.053 0.067 C6 #9 S1 #1 3.972 -0.125 0.203 -0.328 0.000 4.111 0.131 C6 #9 O1 #2 3.694 -0.066 0.080 -0.146 0.000 3.747 0.067 C6 #9 O2 #3 2.900 0.748 1.492 -0.744 0.000 3.771 0.068 C6 #9 C3 #6 3.865 -0.060 0.122 -0.182 0.000 4.053 0.067 C7 #10 O2 #3 3.800 -0.068 0.062 -0.129 0.000 3.771 0.068 C7 #10 C3 #6 3.031 1.079 1.955 -0.876 0.000 4.053 0.067 C7 #10 C4 #7 3.824 -0.056 0.139 -0.195 0.000 4.053 0.067 C8 #11 S1 #1 4.537 -0.101 0.036 -0.137 0.000 4.111 0.131 C8 #11 O2 #3 2.938 0.618 1.302 -0.685 0.000 3.771 0.068 C8 #11 C3 #6 3.066 0.927 1.742 -0.815 0.000 4.053 0.067 C8 #11 C4 #7 3.865 -0.060 0.122 -0.182 0.000 4.053 0.067 H2 #12 S1 #1 2.609 2.294 3.441 -1.147 0.000 3.841 0.047 H2 #12 O1 #2 2.604 0.245 0.568 -0.323 0.000 3.280 0.036 H2 #12 C4 #7 3.200 0.038 0.182 -0.144 0.000 3.763 0.025 H2 #12 C6 #9 2.729 0.377 0.714 -0.337 0.000 3.599 0.028 H2 #12 C7 #10 2.754 0.332 0.650 -0.318 0.000 3.599 0.028 H2 #12 C8 #11 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 H4 #13 C2 #5 3.748 -0.026 0.017 -0.043 5.572 3.599 0.028 H11 #14 O1 #2 3.594 -0.029 0.011 -0.040 0.000 3.280 0.036 H11 #14 O2 #3 2.698 0.162 0.436 -0.274 0.000 3.325 0.035 H12 #15 O1 #2 2.968 -0.013 0.126 -0.139 0.000 3.280 0.036 H12 #15 O2 #3 3.467 -0.033 0.021 -0.054 0.000 3.325 0.035 H13 #16 O1 #2 2.867 0.017 0.191 -0.174 0.000 3.280 0.036 H13 #16 O2 #3 2.640 0.239 0.554 -0.316 0.000 3.325 0.035 H61 #17 C2 #5 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028 H61 #17 C7 #10 2.720 0.395 0.739 -0.344 0.000 3.599 0.028 H61 #17 C8 #11 2.751 0.338 0.659 -0.320 0.000 3.599 0.028 H62 #18 S1 #1 3.562 -0.033 0.122 -0.155 0.000 3.841 0.047 H62 #18 O1 #2 3.361 -0.035 0.026 -0.062 0.000 3.280 0.036 H62 #18 O2 #3 2.602 0.301 0.648 -0.347 0.000 3.325 0.035 H62 #18 C1 #4 3.875 -0.024 0.011 -0.035 0.000 3.599 0.028 H62 #18 C2 #5 2.809 0.249 0.529 -0.280 0.000 3.599 0.028 H62 #18 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H62 #18 C8 #11 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H62 #18 H2 #12 3.133 -0.020 0.011 -0.030 0.000 2.970 0.022 H63 #19 S1 #1 3.944 -0.046 0.034 -0.080 0.000 3.841 0.047 H63 #19 O1 #2 3.296 -0.036 0.034 -0.070 0.000 3.280 0.036 H63 #19 O2 #3 3.247 -0.035 0.048 -0.082 0.000 3.325 0.035 H63 #19 C2 #5 2.755 0.330 0.647 -0.317 0.000 3.599 0.028 H63 #19 C7 #10 2.768 0.309 0.616 -0.307 0.000 3.599 0.028 H63 #19 C8 #11 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H63 #19 H2 #12 2.497 0.045 0.179 -0.133 0.000 2.970 0.022 H71 #20 C2 #5 2.861 0.186 0.435 -0.249 0.000 3.599 0.028 H71 #20 C3 #6 2.765 0.507 0.876 -0.369 0.000 3.763 0.025 H71 #20 C4 #7 3.238 0.026 0.159 -0.133 0.000 3.763 0.025 H71 #20 C6 #9 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H71 #20 C8 #11 2.763 0.318 0.629 -0.311 0.000 3.599 0.028 H72 #21 C2 #5 3.516 -0.028 0.038 -0.065 0.000 3.599 0.028 H72 #21 C6 #9 2.710 0.414 0.767 -0.352 0.000 3.599 0.028 H72 #21 C8 #11 2.772 0.303 0.608 -0.305 0.000 3.599 0.028 H72 #21 H61 #17 2.471 0.059 0.202 -0.143 0.000 2.970 0.022 H72 #21 H63 #19 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H73 #22 C2 #5 2.773 0.301 0.605 -0.304 0.000 3.599 0.028 H73 #22 C3 #6 3.335 0.002 0.112 -0.110 0.000 3.763 0.025 H73 #22 C6 #9 2.775 0.298 0.601 -0.303 0.000 3.599 0.028 H73 #22 C8 #11 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028 H73 #22 H2 #12 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H73 #22 H61 #17 3.101 -0.020 0.012 -0.033 0.000 2.970 0.022 H73 #22 H63 #19 2.596 0.010 0.114 -0.104 0.000 2.970 0.022 H81 #23 S1 #1 4.168 -0.039 0.016 -0.055 0.000 3.841 0.047 H81 #23 O2 #3 2.618 0.273 0.606 -0.333 0.000 3.325 0.035 H81 #23 C2 #5 2.825 0.228 0.498 -0.270 0.000 3.599 0.028 H81 #23 C3 #6 3.420 -0.011 0.083 -0.094 0.000 3.763 0.025 H81 #23 C6 #9 2.762 0.320 0.632 -0.312 0.000 3.599 0.028 H81 #23 C7 #10 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H81 #23 H61 #17 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022 H81 #23 H62 #18 2.553 0.023 0.138 -0.115 0.000 2.970 0.022 H82 #24 C2 #5 3.529 -0.028 0.036 -0.064 0.000 3.599 0.028 H82 #24 C6 #9 2.721 0.393 0.736 -0.343 0.000 3.599 0.028 H82 #24 C7 #10 2.754 0.332 0.650 -0.318 0.000 3.599 0.028 H82 #24 H61 #17 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H82 #24 H62 #18 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022 H82 #24 H71 #20 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022 H82 #24 H72 #21 2.561 0.020 0.134 -0.113 0.000 2.970 0.022 H83 #25 O2 #3 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035 H83 #25 C2 #5 2.861 0.185 0.434 -0.249 0.000 3.599 0.028 H83 #25 C3 #6 2.785 0.463 0.815 -0.352 0.000 3.763 0.025 H83 #25 C4 #7 3.270 0.017 0.142 -0.125 0.000 3.763 0.025 H83 #25 C6 #9 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H83 #25 C7 #10 2.775 0.298 0.601 -0.303 0.000 3.599 0.028 H83 #25 H71 #20 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H83 #25 H72 #21 3.138 -0.019 0.011 -0.030 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM 4-AMINO-N-(5-METHYL-3-ISOXAZOLYL)-BENZENESULFONAMIDE 981051407 New Structure Name/Conformational Index: COKROJ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 11 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL H1 #1 HC H2 #2 HC H3 #3 HC H4 #4 HC H5 #5 HC H6 #6 HC H7 #7 HC H8 #8 HC H9 #9 HNCC H10 #10 HNCC O1 #11 OFUR N1 #12 N5A C1 #13 C5B C2 #14 C5B C3 #15 C5A C4 #16 CR N2 #17 NM C5 #18 CB C6 #19 CB C7 #20 CB C8 #21 CB C9 #22 CB C10 #23 CB N3 #24 NC=C O2 #25 O2S O3 #26 O2S S1 #27 SO2N OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE H1 #1 5 H2 #2 5 H3 #3 5 H4 #4 5 H5 #5 5 H6 #6 5 H7 #7 5 H8 #8 5 H9 #9 28 H10 #10 28 O1 #11 59 N1 #12 65 C1 #13 64 C2 #14 64 C3 #15 63 C4 #16 1 N2 #17 62 C5 #18 37 C6 #19 37 C7 #20 37 C8 #21 37 C9 #22 37 C10 #23 37 N3 #24 40 O2 #25 32 O3 #26 32 S1 #27 18 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE H1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 H10 #10 0.000 O1 #11 0.000 N1 #12 0.000 C1 #13 0.000 C2 #14 0.000 C3 #15 0.000 C4 #16 0.000 N2 #17 -1.000 C5 #18 0.000 C6 #19 0.000 C7 #20 0.000 C8 #21 0.000 C9 #22 0.000 C10 #23 0.000 N3 #24 0.000 O2 #25 0.000 O3 #26 0.000 S1 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE H1 #1 0.150 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 H5 #5 0.150 H6 #6 0.150 H7 #7 0.150 H8 #8 0.150 H9 #9 0.400 H10 #10 0.400 O1 #11 -0.019 N1 #12 -0.410 C1 #13 -0.017 C2 #14 -0.150 C3 #15 -0.040 C4 #16 0.180 N2 #17 -0.234 C5 #18 -0.009 C6 #19 -0.150 C7 #20 -0.150 C8 #21 0.100 C9 #22 -0.150 C10 #23 -0.150 N3 #24 -0.900 O2 #25 -0.650 O3 #26 -0.650 S1 #27 0.849 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 46.31873 Bond Stretching 2.42789 Angle Bending 13.30942 Out-of-Plane Bending 0.80079 Stretch-Bend -0.07578 Bond Torsion Rotatable Bonds 3.17121 Ring Bonds 0.54134 Total Torsion 3.71256 Nonbonded vdW Repulsion 45.45031 vdW Attraction -25.69925 Net vdW 19.75106 Electrostatic 6.39279 RMS gradient = 3.27E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- H1 #1 C2 #14 5 64 0 1.079 1.080 -0.001 0.000 5.506 H2 #2 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766 H3 #3 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766 H4 #4 C4 #16 5 1 0 1.094 1.093 0.001 0.001 4.766 H5 #5 C6 #19 5 37 0 1.087 1.084 0.003 0.003 5.306 H6 #6 C7 #20 5 37 0 1.085 1.084 0.001 0.000 5.306 H7 #7 C9 #22 5 37 0 1.085 1.084 0.001 0.000 5.306 H8 #8 C10 #23 5 37 0 1.086 1.084 0.002 0.001 5.306 H9 #9 N3 #24 28 40 0 1.015 1.018 -0.003 0.006 6.576 H10 #10 N3 #24 28 40 0 1.014 1.018 -0.004 0.007 6.576 O1 #11 N1 #12 59 65 0 1.381 1.388 -0.007 0.018 4.756 O1 #11 C3 #15 59 63 0 1.358 1.360 -0.002 0.002 5.787 N1 #12 C1 #13 65 64 0 1.338 1.335 0.003 0.006 8.258 C1 #13 C2 #14 64 64 0 1.416 1.418 -0.002 0.001 4.313 C1 #13 N2 #17 64 62 0 1.375 1.364 0.011 0.057 6.273 C2 #14 C3 #15 64 63 0 1.371 1.377 -0.006 0.017 7.118 C3 #15 C4 #16 63 1 0 1.470 1.471 -0.001 0.001 4.481 N2 #17 S1 #27 62 18 0 1.593 1.570 0.023 0.200 5.510 C5 #18 C6 #19 37 37 0 1.393 1.374 0.019 0.143 5.573 C5 #18 C10 #23 37 37 0 1.395 1.374 0.021 0.175 5.573 C5 #18 S1 #27 37 18 0 1.817 1.770 0.047 0.473 3.281 C6 #19 C7 #20 37 37 0 1.397 1.374 0.023 0.207 5.573 C7 #20 C8 #21 37 37 0 1.400 1.374 0.026 0.252 5.573 C8 #21 C9 #22 37 37 0 1.400 1.374 0.026 0.255 5.573 C8 #21 N3 #24 37 40 0 1.405 1.398 0.007 0.024 6.168 C9 #22 C10 #23 37 37 0 1.397 1.374 0.023 0.206 5.573 O2 #25 S1 #27 32 18 0 1.467 1.450 0.017 0.226 10.748 O3 #26 S1 #27 32 18 0 1.464 1.450 0.014 0.147 10.748 TOTAL BOND STRAIN ENERGY = 2.4279 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #11 C3 65 59 63 0 109.379 107.755 1.624 0.100 1.750 O1 N1 #12 C1 59 65 64 0 106.331 103.452 2.879 0.318 1.788 N1 C1 #13 C2 65 64 64 0 110.504 113.570 -3.066 0.193 0.916 N1 C1 #13 N2 65 64 62 0 126.351 121.703 4.648 0.492 1.073 C2 C1 #13 N2 64 64 62 0 123.144 126.560 -3.416 0.232 0.885 H1 C2 #14 C1 5 64 64 0 127.782 127.405 0.377 0.002 0.546 H1 C2 #14 C3 5 64 63 0 127.498 126.170 1.328 0.019 0.501 C1 C2 #14 C3 64 64 63 0 104.720 108.239 -3.519 0.241 0.866 O1 C3 #15 C2 59 63 64 0 109.067 110.108 -1.041 0.025 1.035 O1 C3 #15 C4 59 63 1 0 116.448 115.253 1.195 0.036 1.175 C2 C3 #15 C4 64 63 1 0 134.485 131.378 3.107 0.153 0.737 H2 C4 #16 H3 5 1 5 0 108.372 108.836 -0.464 0.002 0.516 H2 C4 #16 H4 5 1 5 0 108.066 108.836 -0.770 0.007 0.516 H2 C4 #16 C3 5 1 63 0 110.575 110.467 0.108 0.000 0.621 H3 C4 #16 H4 5 1 5 0 108.066 108.836 -0.770 0.007 0.516 H3 C4 #16 C3 5 1 63 0 110.581 110.467 0.114 0.000 0.621 H4 C4 #16 C3 5 1 63 0 111.080 110.467 0.613 0.005 0.621 C1 N2 #17 S1 64 62 18 0 121.517 110.366 11.151 3.311 1.317 C6 C5 #18 C10 37 37 37 0 120.735 119.977 0.758 0.008 0.669 C6 C5 #18 S1 37 37 18 0 120.269 113.991 6.278 0.850 1.029 C10 C5 #18 S1 37 37 18 0 118.967 113.991 4.976 0.539 1.029 H5 C6 #19 C5 5 37 37 0 119.877 120.571 -0.694 0.006 0.563 H5 C6 #19 C7 5 37 37 0 120.730 120.571 0.159 0.000 0.563 C5 C6 #19 C7 37 37 37 0 119.374 119.977 -0.603 0.005 0.669 H6 C7 #20 C6 5 37 37 0 118.608 120.571 -1.963 0.048 0.563 H6 C7 #20 C8 5 37 37 0 120.709 120.571 0.138 0.000 0.563 C6 C7 #20 C8 37 37 37 0 120.681 119.977 0.704 0.007 0.669 C7 C8 #21 C9 37 37 37 0 118.986 119.977 -0.991 0.015 0.669 C7 C8 #21 N3 37 37 40 0 120.172 121.633 -1.461 0.049 1.045 C9 C8 #21 N3 37 37 40 0 120.110 121.633 -1.523 0.054 1.045 H7 C9 #22 C8 5 37 37 0 120.538 120.571 -0.033 0.000 0.563 H7 C9 #22 C10 5 37 37 0 118.849 120.571 -1.722 0.037 0.563 C8 C9 #22 C10 37 37 37 0 120.610 119.977 0.633 0.006 0.669 H8 C10 #23 C5 5 37 37 0 119.893 120.571 -0.678 0.006 0.563 H8 C10 #23 C9 5 37 37 0 120.704 120.571 0.133 0.000 0.563 C5 C10 #23 C9 37 37 37 0 119.403 119.977 -0.574 0.005 0.669 H9 N3 #24 H10 28 40 28 0 112.646 109.160 3.486 0.146 0.560 H9 N3 #24 C8 28 40 37 0 112.265 110.288 1.977 0.056 0.662 H10 N3 #24 C8 28 40 37 0 112.433 110.288 2.145 0.066 0.662 N2 S1 #27 C5 62 18 37 0 108.130 110.665 -2.535 0.169 1.178 N2 S1 #27 O2 62 18 32 0 112.810 121.426 -8.616 2.288 1.326 N2 S1 #27 O3 62 18 32 0 116.907 121.426 -4.519 0.612 1.326 C5 S1 #27 O2 37 18 32 0 100.830 105.280 -4.450 0.670 1.497 C5 S1 #27 O3 37 18 32 0 103.499 105.280 -1.781 0.105 1.497 O2 S1 #27 O3 32 18 32 0 112.767 120.924 -8.157 2.419 1.569 TOTAL ANGLE STRAIN ENERGY = 13.3094 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #11 C3 65 59 63 0 109.379 1.624 -0.007 -0.026 0.874 C3 O1 #11 N1 63 59 65 0 109.379 1.624 -0.002 -0.007 0.723 O1 N1 #12 C1 59 65 64 0 106.331 2.879 -0.007 -0.061 1.177 C1 N1 #12 O1 64 65 59 0 106.331 2.879 0.003 0.014 0.594 N1 C1 #13 C2 65 64 64 0 110.504 -3.066 0.003 -0.010 0.403 C2 C1 #13 N1 64 64 65 0 110.504 -3.066 -0.002 0.001 0.079 N1 C1 #13 N2 65 64 62 0 126.351 4.648 0.003 0.011 0.300 N2 C1 #13 N1 62 64 65 0 126.351 4.648 0.011 0.040 0.300 C2 C1 #13 N2 64 64 62 0 123.144 -3.416 -0.002 0.004 0.300 N2 C1 #13 C2 62 64 64 0 123.144 -3.416 0.011 -0.029 0.300 H1 C2 #14 C1 5 64 64 0 127.782 0.377 -0.001 0.000 0.085 C1 C2 #14 H1 64 64 5 0 127.782 0.377 -0.002 -0.001 0.369 H1 C2 #14 C3 5 64 63 0 127.498 1.328 -0.001 0.000 0.086 C3 C2 #14 H1 63 64 5 0 127.498 1.328 -0.006 -0.007 0.345 C1 C2 #14 C3 64 64 63 0 104.720 -3.519 -0.002 0.000 0.030 C3 C2 #14 C1 63 64 64 0 104.720 -3.519 -0.006 0.011 0.206 O1 C3 #15 C2 59 63 64 0 109.067 -1.041 -0.002 0.005 0.852 C2 C3 #15 O1 64 63 59 0 109.067 -1.041 -0.006 0.005 0.332 O1 C3 #15 C4 59 63 1 0 116.448 1.195 -0.002 -0.002 0.300 C4 C3 #15 O1 1 63 59 0 116.448 1.195 -0.001 -0.001 0.300 C2 C3 #15 C4 64 63 1 0 134.485 3.107 -0.006 -0.014 0.300 C4 C3 #15 C2 1 63 64 0 134.485 3.107 -0.001 -0.003 0.300 H2 C4 #16 H3 5 1 5 0 108.372 -0.464 0.001 0.000 0.115 H3 C4 #16 H2 5 1 5 0 108.372 -0.464 0.001 0.000 0.115 H2 C4 #16 H4 5 1 5 0 108.066 -0.770 0.001 0.000 0.115 H4 C4 #16 H2 5 1 5 0 108.066 -0.770 0.001 0.000 0.115 H2 C4 #16 C3 5 1 63 0 110.575 0.108 0.001 0.000 0.100 C3 C4 #16 H2 63 1 5 0 110.575 0.108 -0.001 0.000 0.300 H3 C4 #16 H4 5 1 5 0 108.066 -0.770 0.001 0.000 0.115 H4 C4 #16 H3 5 1 5 0 108.066 -0.770 0.001 0.000 0.115 H3 C4 #16 C3 5 1 63 0 110.581 0.114 0.001 0.000 0.100 C3 C4 #16 H3 63 1 5 0 110.581 0.114 -0.001 0.000 0.300 H4 C4 #16 C3 5 1 63 0 111.080 0.613 0.001 0.000 0.100 C3 C4 #16 H4 63 1 5 0 111.080 0.613 -0.001 -0.001 0.300 C1 N2 #17 S1 64 62 18 0 121.517 11.151 0.011 0.096 0.300 S1 N2 #17 C1 18 62 64 0 121.517 11.151 0.023 0.322 0.500 C6 C5 #18 C10 37 37 37 0 120.735 0.758 0.019 -0.015 -0.411 C10 C5 #18 C6 37 37 37 0 120.735 0.758 0.021 -0.017 -0.411 C6 C5 #18 S1 37 37 18 0 120.269 6.278 0.019 0.091 0.300 S1 C5 #18 C6 18 37 37 0 120.269 6.278 0.047 0.370 0.500 C10 C5 #18 S1 37 37 18 0 118.967 4.976 0.021 0.080 0.300 S1 C5 #18 C10 18 37 37 0 118.967 4.976 0.047 0.293 0.500 H5 C6 #19 C5 5 37 37 0 119.877 -0.694 0.003 -0.001 0.279 C5 C6 #19 H5 37 37 5 0 119.877 -0.694 0.019 -0.008 0.250 H5 C6 #19 C7 5 37 37 0 120.730 0.159 0.003 0.000 0.279 C7 C6 #19 H5 37 37 5 0 120.730 0.159 0.023 0.002 0.250 C5 C6 #19 C7 37 37 37 0 119.374 -0.603 0.019 0.012 -0.411 C7 C6 #19 C5 37 37 37 0 119.374 -0.603 0.023 0.014 -0.411 H6 C7 #20 C6 5 37 37 0 118.608 -1.963 0.001 -0.002 0.279 C6 C7 #20 H6 37 37 5 0 118.608 -1.963 0.023 -0.029 0.250 H6 C7 #20 C8 5 37 37 0 120.709 0.138 0.001 0.000 0.279 C8 C7 #20 H6 37 37 5 0 120.709 0.138 0.026 0.002 0.250 C6 C7 #20 C8 37 37 37 0 120.681 0.704 0.023 -0.017 -0.411 C8 C7 #20 C6 37 37 37 0 120.681 0.704 0.026 -0.019 -0.411 C7 C8 #21 C9 37 37 37 0 118.986 -0.991 0.026 0.026 -0.411 C9 C8 #21 C7 37 37 37 0 118.986 -0.991 0.026 0.026 -0.411 C7 C8 #21 N3 37 37 40 0 120.172 -1.461 0.026 -0.040 0.429 N3 C8 #21 C7 40 37 37 0 120.172 -1.461 0.007 -0.024 0.901 C9 C8 #21 N3 37 37 40 0 120.110 -1.523 0.026 -0.042 0.429 N3 C8 #21 C9 40 37 37 0 120.110 -1.523 0.007 -0.025 0.901 H7 C9 #22 C8 5 37 37 0 120.538 -0.033 0.001 0.000 0.279 C8 C9 #22 H7 37 37 5 0 120.538 -0.033 0.026 -0.001 0.250 H7 C9 #22 C10 5 37 37 0 118.849 -1.722 0.001 -0.001 0.279 C10 C9 #22 H7 37 37 5 0 118.849 -1.722 0.023 -0.025 0.250 C8 C9 #22 C10 37 37 37 0 120.610 0.633 0.026 -0.017 -0.411 C10 C9 #22 C8 37 37 37 0 120.610 0.633 0.023 -0.015 -0.411 H8 C10 #23 C5 5 37 37 0 119.893 -0.678 0.002 -0.001 0.279 C5 C10 #23 H8 37 37 5 0 119.893 -0.678 0.021 -0.009 0.250 H8 C10 #23 C9 5 37 37 0 120.704 0.133 0.002 0.000 0.279 C9 C10 #23 H8 37 37 5 0 120.704 0.133 0.023 0.002 0.250 C5 C10 #23 C9 37 37 37 0 119.403 -0.574 0.021 0.013 -0.411 C9 C10 #23 C5 37 37 37 0 119.403 -0.574 0.023 0.014 -0.411 H9 N3 #24 H10 28 40 28 0 112.646 3.486 -0.003 -0.003 0.094 H10 N3 #24 H9 28 40 28 0 112.646 3.486 -0.004 -0.003 0.094 H9 N3 #24 C8 28 40 37 0 112.265 1.977 -0.003 -0.003 0.186 C8 N3 #24 H9 37 40 28 0 112.265 1.977 0.007 0.015 0.423 H10 N3 #24 C8 28 40 37 0 112.433 2.145 -0.004 -0.004 0.186 C8 N3 #24 H10 37 40 28 0 112.433 2.145 0.007 0.017 0.423 N2 S1 #27 C5 62 18 37 0 108.130 -2.535 0.023 -0.044 0.300 C5 S1 #27 N2 37 18 62 0 108.130 -2.535 0.047 -0.090 0.300 N2 S1 #27 O2 62 18 32 0 112.810 -8.616 0.023 -0.149 0.300 O2 S1 #27 N2 32 18 62 0 112.810 -8.616 0.017 -0.113 0.300 N2 S1 #27 O3 62 18 32 0 116.907 -4.519 0.023 -0.078 0.300 O3 S1 #27 N2 32 18 62 0 116.907 -4.519 0.014 -0.048 0.300 C5 S1 #27 O2 37 18 32 0 100.830 -4.450 0.047 -0.157 0.300 O2 S1 #27 C5 32 18 37 0 100.830 -4.450 0.017 -0.058 0.300 C5 S1 #27 O3 37 18 32 0 103.499 -1.781 0.047 -0.063 0.300 O3 S1 #27 C5 32 18 37 0 103.499 -1.781 0.014 -0.019 0.300 O2 S1 #27 O3 32 18 32 0 112.767 -8.157 0.017 -0.144 0.404 O3 S1 #27 O2 32 18 32 0 112.767 -8.157 0.014 -0.116 0.404 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0758 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 N2 #17 65 64 64 62 0.341 0.000 0.040 N1 C1 N2 C2 #14 65 64 62 64 -0.397 0.000 0.040 C2 C1 N2 N1 #12 64 64 62 65 0.382 0.000 0.040 H1 C2 C1 C3 #15 5 64 64 63 -0.111 0.000 0.006 H1 C2 C3 C1 #13 5 64 63 64 0.111 0.000 0.006 C1 C2 C3 H1 #1 64 64 63 5 -0.091 0.000 0.006 O1 C3 C2 C4 #16 59 63 64 1 0.000 0.000 0.050 O1 C3 C4 C2 #14 59 63 1 64 0.000 0.000 0.050 C2 C3 C4 O1 #11 64 63 1 59 0.000 0.000 0.050 C6 C5 C10 S1 #27 37 37 37 18 1.713 0.002 0.035 C6 C5 S1 C10 #23 37 37 18 37 -1.705 0.002 0.035 C10 C5 S1 C6 #19 37 37 18 37 1.683 0.002 0.035 H5 C6 C5 C7 #20 5 37 37 37 1.387 0.001 0.015 H5 C6 C7 C5 #18 5 37 37 37 -1.399 0.001 0.015 C5 C6 C7 H5 #5 37 37 37 5 1.380 0.001 0.015 H6 C7 C6 C8 #21 5 37 37 37 -0.324 0.000 0.015 H6 C7 C8 C6 #19 5 37 37 37 0.331 0.000 0.015 C6 C7 C8 H6 #6 37 37 37 5 -0.331 0.000 0.015 C7 C8 C9 N3 #24 37 37 37 40 8.457 0.072 0.046 C7 C8 N3 C9 #22 37 37 40 37 -8.557 0.074 0.046 C9 C8 N3 C7 #20 37 37 40 37 8.552 0.074 0.046 H7 C9 C8 C10 #23 5 37 37 37 -0.538 0.000 0.015 H7 C9 C10 C8 #21 5 37 37 37 0.529 0.000 0.015 C8 C9 C10 H7 #7 37 37 37 5 -0.538 0.000 0.015 H8 C10 C5 C9 #22 5 37 37 37 -0.180 0.000 0.015 H8 C10 C9 C5 #18 5 37 37 37 0.181 0.000 0.015 C5 C10 C9 H8 #8 37 37 37 5 -0.179 0.000 0.015 H9 N3 H10 C8 #21 28 40 28 37 46.706 0.191 0.004 H9 N3 C8 H10 #10 28 40 37 28 -46.539 0.190 0.004 H10 N3 C8 H9 #9 28 40 37 28 46.612 0.191 0.004 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.8008 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ H1 C2 #14 C1 #13 N1 5 64 64 65 0 -179.997 0.000 0.000 7.000 0.000 H1 C2 #14 C1 #13 N2 5 64 64 62 0 -0.404 0.000 0.000 7.000 0.000 H1 C2 #14 C3 #15 O1 5 64 63 59 0 -179.978 0.000 0.000 7.000 0.000 H1 C2 #14 C3 #15 C4 5 64 63 1 0 0.001 0.000 0.000 7.000 0.000 H2 C4 #16 C3 #15 O1 5 1 63 59 0 -60.002 0.000 0.000 0.000 0.000 H2 C4 #16 C3 #15 C2 5 1 63 64 0 120.020 0.000 0.000 0.000 0.000 H3 C4 #16 C3 #15 O1 5 1 63 59 0 60.036 0.000 0.000 0.000 0.000 H3 C4 #16 C3 #15 C2 5 1 63 64 0 -119.942 0.000 0.000 0.000 0.000 H4 C4 #16 C3 #15 O1 5 1 63 59 0 -179.981 0.000 0.000 0.000 0.000 H4 C4 #16 C3 #15 C2 5 1 63 64 0 0.041 0.000 0.000 0.000 0.000 H5 C6 #19 C5 #18 C10 5 37 37 37 0 -178.506 0.005 0.000 7.000 0.000 H5 C6 #19 C5 #18 S1 5 37 37 18 0 3.477 0.026 0.000 7.000 0.000 H5 C6 #19 C7 #20 H6 5 37 37 5 0 0.905 0.002 0.000 7.000 0.000 H5 C6 #19 C7 #20 C8 5 37 37 37 0 -178.718 0.004 0.000 7.000 0.000 H6 C7 #20 C6 #19 C5 5 37 37 37 0 -177.489 0.013 0.000 7.000 0.000 H6 C7 #20 C8 #21 C9 5 37 37 37 0 175.013 0.053 0.000 7.000 0.000 H6 C7 #20 C8 #21 N3 5 37 37 40 0 4.807 0.049 0.000 7.000 0.000 H7 C9 #22 C8 #21 C7 5 37 37 37 0 -175.489 0.043 0.000 7.000 0.000 H7 C9 #22 C8 #21 N3 5 37 37 40 0 -5.277 0.059 0.000 7.000 0.000 H7 C9 #22 C10 #23 H8 5 37 37 5 0 -1.603 0.005 0.000 7.000 0.000 H7 C9 #22 C10 #23 C5 5 37 37 37 0 178.189 0.007 0.000 7.000 0.000 H8 C10 #23 C5 #18 C6 5 37 37 37 0 179.664 0.000 0.000 7.000 0.000 H8 C10 #23 C5 #18 S1 5 37 37 18 0 -2.295 0.011 0.000 7.000 0.000 H8 C10 #23 C9 #22 C8 5 37 37 37 0 177.783 0.010 0.000 7.000 0.000 H9 N3 #24 C8 #21 C7 28 40 37 37 0 -30.158 2.993 0.715 2.628 3.355 H9 N3 #24 C8 #21 C9 28 40 37 37 0 159.746 1.195 0.715 2.628 3.355 H10 N3 #24 C8 #21 C7 28 40 37 37 0 -158.413 1.343 0.715 2.628 3.355 H10 N3 #24 C8 #21 C9 28 40 37 37 0 31.492 2.926 0.715 2.628 3.355 O1 N1 #12 C1 #13 C2 59 65 64 64 0 -0.096 0.000 0.000 7.000 0.000 O1 N1 #12 C1 #13 N2 59 65 64 62 0 -179.672 0.000 0.000 7.000 0.000 O1 C3 #15 C2 #14 C1 59 63 64 64 0 -0.093 0.000 0.000 7.000 0.000 N1 O1 #11 C3 #15 C2 65 59 63 64 0 0.039 0.000 0.000 7.000 0.000 N1 O1 #11 C3 #15 C4 65 59 63 1 0 -179.945 0.000 0.000 7.000 0.000 N1 C1 #13 C2 #14 C3 65 64 64 63 0 0.118 0.000 0.000 7.000 0.000 N1 C1 #13 N2 #17 S1 65 64 62 18 0 -1.994 0.004 0.000 3.600 0.000 C1 N1 #12 O1 #11 C3 64 65 59 63 0 0.036 0.000 0.000 7.000 0.000 C1 C2 #14 C3 #15 C4 64 64 63 1 0 179.887 0.000 0.000 7.000 0.000 C1 N2 #17 S1 #27 C5 64 62 18 37 0 63.541 0.004 0.000 0.000 0.500 C1 N2 #17 S1 #27 O2 64 62 18 32 0 174.161 0.012 0.000 0.000 0.500 C1 N2 #17 S1 #27 O3 64 62 18 32 0 -52.665 0.018 0.000 0.000 0.500 C2 C1 #13 N2 #17 S1 64 64 62 18 0 178.479 0.003 0.000 3.600 0.000 C3 C2 #14 C1 #13 N2 63 64 64 62 0 179.711 0.000 0.000 7.000 0.000 N2 S1 #27 C5 #18 C6 62 18 37 37 0 -103.673 -1.381 0.000 -1.200 -0.300 N2 S1 #27 C5 #18 C10 62 18 37 37 0 78.276 -1.214 0.000 -1.200 -0.300 C5 C6 #19 C7 #20 C8 37 37 37 37 0 2.888 0.018 0.000 7.000 0.000 C5 C10 #23 C9 #22 C8 37 37 37 37 0 -2.425 0.013 0.000 7.000 0.000 C6 C5 #18 C10 #23 C9 37 37 37 37 0 -0.130 0.000 0.000 7.000 0.000 C6 C5 #18 S1 #27 O2 37 37 18 32 0 137.775 -0.945 -0.173 -0.965 -0.610 C6 C5 #18 S1 #27 O3 37 37 18 32 0 20.959 -0.735 -0.173 -0.965 -0.610 C6 C7 #20 C8 #21 C9 37 37 37 37 0 -5.372 0.061 0.000 7.000 0.000 C6 C7 #20 C8 #21 N3 37 37 37 40 0 -175.578 0.042 0.000 7.000 0.000 C7 C6 #19 C5 #18 C10 37 37 37 37 0 -0.098 0.000 0.000 7.000 0.000 C7 C6 #19 C5 #18 S1 37 37 37 18 0 -178.115 0.008 0.000 7.000 0.000 C7 C8 #21 C9 #22 C10 37 37 37 37 0 5.135 0.056 0.000 7.000 0.000 C9 C10 #23 C5 #18 S1 37 37 37 18 0 177.912 0.009 0.000 7.000 0.000 C10 C5 #18 S1 #27 O2 37 37 18 32 0 -40.276 -0.704 -0.173 -0.965 -0.610 C10 C5 #18 S1 #27 O3 37 37 18 32 0 -157.092 -0.347 -0.173 -0.965 -0.610 C10 C9 #22 C8 #21 N3 37 37 37 40 0 175.348 0.046 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.7126 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 29.315 19.751 45.450 -25.699 6.393 3.171 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H4 #4 H1 #1 2.864 -0.020 0.034 -0.055 0.000 2.970 0.022 H6 #6 H5 #5 2.472 0.058 0.201 -0.142 2.222 2.970 0.022 H8 #8 H7 #7 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 H9 #9 H6 #6 2.416 0.017 0.126 -0.108 8.080 2.792 0.021 H10 #10 H7 #7 2.422 0.015 0.122 -0.107 8.060 2.792 0.021 O1 #11 H1 #1 3.269 -0.036 0.038 -0.074 -0.215 3.280 0.036 O1 #11 H2 #2 2.707 0.119 0.370 -0.252 0.000 3.280 0.036 O1 #11 H3 #3 2.707 0.118 0.370 -0.252 0.000 3.280 0.036 O1 #11 H4 #4 3.331 -0.036 0.030 -0.065 0.000 3.280 0.036 N1 #12 H1 #1 3.304 -0.021 0.077 -0.097 -4.563 3.563 0.030 N1 #12 H5 #5 2.923 0.110 0.325 -0.215 -6.864 3.563 0.030 C1 #13 H5 #5 3.722 -0.024 0.031 -0.056 -0.227 3.793 0.025 C2 #14 H2 #2 3.307 0.014 0.134 -0.120 0.000 3.793 0.025 C2 #14 H3 #3 3.306 0.014 0.134 -0.120 0.000 3.793 0.025 C2 #14 H4 #4 2.824 0.420 0.752 -0.331 0.000 3.793 0.025 C4 #16 H1 #1 3.064 0.042 0.202 -0.160 2.160 3.599 0.028 C4 #16 N1 #12 3.600 -0.042 0.200 -0.241 -5.032 3.914 0.070 C4 #16 C1 #13 3.670 -0.018 0.245 -0.263 -0.207 4.075 0.067 N2 #17 H1 #1 2.845 0.363 0.681 -0.318 -3.021 3.763 0.026 N2 #17 H5 #5 3.793 -0.026 0.023 -0.049 -3.034 3.763 0.026 N2 #17 H8 #8 3.372 -0.004 0.102 -0.106 -3.407 3.763 0.026 N2 #17 O1 #11 3.518 -0.022 0.224 -0.247 0.312 3.889 0.064 N2 #17 C3 #15 3.532 0.124 0.538 -0.414 0.651 4.174 0.070 C5 #18 H6 #6 3.384 -0.002 0.101 -0.103 -0.098 3.793 0.025 C5 #18 H7 #7 3.388 -0.002 0.100 -0.103 -0.098 3.793 0.025 C5 #18 N1 #12 3.257 0.377 0.940 -0.563 0.370 4.055 0.068 C5 #18 C1 #13 3.291 0.552 1.204 -0.653 0.012 4.193 0.068 C5 #18 C2 #14 4.595 -0.054 0.021 -0.074 0.097 4.193 0.068 C6 #19 H7 #7 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 C6 #19 H8 #8 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 C6 #19 O1 #11 4.391 -0.044 0.014 -0.057 0.214 3.916 0.061 C6 #19 N1 #12 3.252 0.387 0.956 -0.569 6.180 4.055 0.068 C6 #19 C1 #13 3.811 -0.029 0.224 -0.253 0.222 4.193 0.068 C6 #19 N2 #17 3.700 0.005 0.312 -0.306 2.332 4.174 0.070 C7 #20 H7 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 C7 #20 H8 #8 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 C7 #20 H9 #9 2.569 0.449 0.836 -0.387 -5.707 3.403 0.031 C7 #20 H10 #10 3.268 -0.029 0.052 -0.082 -4.503 3.403 0.031 C7 #20 N1 #12 4.291 -0.061 0.033 -0.094 4.701 4.055 0.068 C8 #21 H5 #5 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025 C8 #21 H8 #8 3.416 -0.007 0.091 -0.097 1.078 3.793 0.025 C8 #21 C5 #18 2.796 3.950 5.799 -1.849 -0.079 4.193 0.068 C9 #22 H5 #5 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 C9 #22 H6 #6 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 C9 #22 H9 #9 3.270 -0.029 0.052 -0.081 -4.501 3.403 0.031 C9 #22 H10 #10 2.575 0.433 0.814 -0.381 -5.692 3.403 0.031 C9 #22 N2 #17 4.734 -0.048 0.013 -0.061 2.437 4.174 0.070 C9 #22 C6 #19 2.793 3.979 5.836 -1.858 1.971 4.193 0.068 C10 #23 H5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 C10 #23 H6 #6 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 C10 #23 N1 #12 4.295 -0.061 0.032 -0.093 4.697 4.055 0.068 C10 #23 C1 #13 4.108 -0.067 0.088 -0.155 0.206 4.193 0.068 C10 #23 N2 #17 3.459 0.210 0.684 -0.474 2.493 4.174 0.070 C10 #23 C7 #20 2.792 4.002 5.866 -1.865 1.972 4.193 0.068 N3 #24 H6 #6 2.677 0.453 0.832 -0.379 -12.331 3.563 0.030 N3 #24 H7 #7 2.673 0.462 0.844 -0.382 -12.348 3.563 0.030 N3 #24 C5 #18 4.197 -0.065 0.044 -0.108 0.633 4.055 0.068 N3 #24 C6 #19 3.712 -0.036 0.206 -0.242 8.938 4.055 0.068 N3 #24 C10 #23 3.711 -0.036 0.206 -0.242 8.940 4.055 0.068 O2 #25 H8 #8 2.630 0.303 0.646 -0.343 -12.082 3.368 0.034 O2 #25 C1 #13 3.829 -0.062 0.097 -0.159 0.718 3.955 0.064 O2 #25 C6 #19 3.729 -0.054 0.135 -0.189 6.426 3.955 0.064 O2 #25 C9 #22 4.260 -0.054 0.025 -0.079 7.511 3.955 0.064 O2 #25 C10 #23 2.923 1.209 2.118 -0.910 8.166 3.955 0.064 O3 #26 H5 #5 2.525 0.539 0.985 -0.445 -12.574 3.368 0.034 O3 #26 N1 #12 3.144 0.183 0.650 -0.467 27.685 3.767 0.072 O3 #26 C1 #13 3.173 0.364 0.901 -0.537 0.864 3.955 0.064 O3 #26 C2 #14 4.523 -0.042 0.011 -0.053 7.079 3.955 0.064 O3 #26 C6 #19 2.909 1.288 2.228 -0.940 8.208 3.955 0.064 O3 #26 C7 #20 4.286 -0.053 0.023 -0.076 7.468 3.955 0.064 O3 #26 C10 #23 3.841 -0.062 0.093 -0.156 6.241 3.955 0.064 S1 #27 H5 #5 2.919 0.313 0.769 -0.456 10.682 3.643 0.054 S1 #27 H8 #8 2.890 0.371 0.857 -0.487 10.788 3.643 0.054 S1 #27 O1 #11 4.364 -0.082 0.020 -0.102 -1.220 3.784 0.130 S1 #27 N1 #12 3.015 1.673 3.256 -1.582 -28.271 3.945 0.138 S1 #27 C2 #14 3.920 -0.122 0.236 -0.358 -7.990 4.100 0.133 S1 #27 C3 #15 4.775 -0.080 0.018 -0.098 -2.337 4.100 0.133 S1 #27 C7 #20 4.090 -0.133 0.138 -0.271 -7.661 4.100 0.133 S1 #27 C8 #21 4.611 -0.095 0.029 -0.123 6.049 4.100 0.133 S1 #27 C9 #22 4.080 -0.133 0.142 -0.276 -7.681 4.100 0.133 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-1-,N-11-.N-4-,N-8--BIS(MU-2--METHYLPHOSPHINO)-1,4,8,11-TE 981051407 New Structure Name/Conformational Index: COLZUY RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 7 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 10 PI PAIR ON SP2-N 15 SUBRING 3 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 P C1 #2 CR C2 #3 CR N1 #4 NR C3 #5 CR C4 #6 CR N2 #7 NR C5 #8 CR C6 #9 CR N2B #10 NR C4B #11 CR P1B #12 P C5B #13 CR C3B #14 CR N1B #15 NR C6B #16 CR C1B #17 CR C2B #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC H23 #41 HC H24 #42 HC H25 #43 HC H26 #44 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 26 C1 #2 1 C2 #3 1 N1 #4 8 C3 #5 1 C4 #6 1 N2 #7 8 C5 #8 1 C6 #9 1 N2B #10 8 C4B #11 1 P1B #12 26 C5B #13 1 C3B #14 1 N1B #15 8 C6B #16 1 C1B #17 1 C2B #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5 H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5 H23 #41 5 H24 #42 5 H25 #43 5 H26 #44 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000 C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 C5 #8 0.000 C6 #9 0.000 N2B #10 0.000 C4B #11 0.000 P1B #12 0.000 C5B #13 0.000 C3B #14 0.000 N1B #15 0.000 C6B #16 0.000 C1B #17 0.000 C2B #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 0.055 C1 #2 0.000 C2 #3 0.270 N1 #4 -0.651 C3 #5 0.270 C4 #6 0.270 N2 #7 -0.651 C5 #8 0.270 C6 #9 0.167 N2B #10 -0.651 C4B #11 0.270 P1B #12 0.055 C5B #13 0.270 C3B #14 0.270 N1B #15 -0.651 C6B #16 0.167 C1B #17 0.000 C2B #18 0.270 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 H23 #41 0.000 H24 #42 0.000 H25 #43 0.000 H26 #44 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 43.67996 Bond Stretching 3.44988 Angle Bending 31.74874 Out-of-Plane Bending 0.00000 Stretch-Bend 0.42530 Bond Torsion Rotatable Bonds 0.17841 Ring Bonds -17.03331 Total Torsion -16.85490 Nonbonded vdW Repulsion 96.70767 vdW Attraction -62.78905 Net vdW 33.91862 Electrostatic -9.00769 RMS gradient = 2.32E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 N1 #4 26 8 0 1.678 1.699 -0.021 0.134 4.027 P1 #1 N2 #7 26 8 0 1.693 1.699 -0.006 0.010 4.027 P1 #1 C6 #9 26 1 0 1.830 1.830 0.000 0.000 2.790 C1 #2 C2 #3 1 1 0 1.534 1.508 0.026 0.202 4.258 C1 #2 C5 #8 1 1 0 1.533 1.508 0.025 0.185 4.258 C1 #2 H1 #19 1 5 0 1.097 1.093 0.004 0.006 4.766 C1 #2 H2 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #3 N1 #4 1 8 0 1.455 1.451 0.004 0.005 5.084 C2 #3 H3 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #3 H4 #22 1 5 0 1.097 1.093 0.004 0.006 4.766 N1 #4 C3 #5 8 1 0 1.461 1.451 0.010 0.033 5.084 C3 #5 C4 #6 1 1 0 1.560 1.508 0.052 0.744 4.258 C3 #5 H5 #23 1 5 0 1.099 1.093 0.006 0.012 4.766 C3 #5 H6 #24 1 5 0 1.098 1.093 0.005 0.007 4.766 C4 #6 N2B #10 1 8 0 1.478 1.451 0.027 0.247 5.084 C4 #6 H7 #25 1 5 0 1.099 1.093 0.006 0.011 4.766 C4 #6 H8 #26 1 5 0 1.099 1.093 0.006 0.014 4.766 N2 #7 C5 #8 8 1 0 1.467 1.451 0.016 0.087 5.084 N2 #7 C4B #11 8 1 0 1.478 1.451 0.027 0.245 5.084 C5 #8 H9 #27 1 5 0 1.098 1.093 0.005 0.009 4.766 C5 #8 H10 #28 1 5 0 1.098 1.093 0.005 0.008 4.766 C6 #9 H11 #29 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #9 H12 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #9 H13 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 N2B #10 P1B #12 8 26 0 1.693 1.699 -0.006 0.010 4.027 N2B #10 C5B #13 8 1 0 1.467 1.451 0.016 0.086 5.084 C4B #11 C3B #14 1 1 0 1.560 1.508 0.052 0.747 4.258 C4B #11 H14 #32 1 5 0 1.099 1.093 0.006 0.011 4.766 C4B #11 H15 #33 1 5 0 1.099 1.093 0.006 0.014 4.766 P1B #12 N1B #15 26 8 0 1.678 1.699 -0.021 0.134 4.027 P1B #12 C6B #16 26 1 0 1.830 1.830 0.000 0.000 2.790 C5B #13 C1B #17 1 1 0 1.533 1.508 0.025 0.186 4.258 C5B #13 H16 #34 1 5 0 1.098 1.093 0.005 0.009 4.766 C5B #13 H17 #35 1 5 0 1.098 1.093 0.005 0.008 4.766 C3B #14 N1B #15 1 8 0 1.461 1.451 0.010 0.033 5.084 C3B #14 H18 #36 1 5 0 1.099 1.093 0.006 0.012 4.766 C3B #14 H19 #37 1 5 0 1.098 1.093 0.005 0.007 4.766 N1B #15 C2B #18 8 1 0 1.455 1.451 0.004 0.005 5.084 C6B #16 H20 #38 1 5 0 1.093 1.093 0.000 0.000 4.766 C6B #16 H21 #39 1 5 0 1.095 1.093 0.002 0.001 4.766 C6B #16 H22 #40 1 5 0 1.095 1.093 0.002 0.001 4.766 C1B #17 C2B #18 1 1 0 1.534 1.508 0.026 0.202 4.258 C1B #17 H23 #41 1 5 0 1.097 1.093 0.004 0.005 4.766 C1B #17 H24 #42 1 5 0 1.093 1.093 0.000 0.000 4.766 C2B #18 H25 #43 1 5 0 1.096 1.093 0.003 0.004 4.766 C2B #18 H26 #44 1 5 0 1.097 1.093 0.004 0.006 4.766 TOTAL BOND STRAIN ENERGY = 3.4499 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 P1 #1 N2 8 26 8 0 102.816 105.662 -2.846 0.215 1.189 N1 P1 #1 C6 8 26 1 0 102.165 96.331 5.834 0.904 1.263 N2 P1 #1 C6 8 26 1 0 101.984 96.331 5.653 0.850 1.263 C2 C1 #2 C5 1 1 1 0 113.512 109.608 3.904 0.277 0.851 C2 C1 #2 H1 1 1 5 0 108.671 110.549 -1.878 0.050 0.636 C2 C1 #2 H2 1 1 5 0 109.852 110.549 -0.697 0.007 0.636 C5 C1 #2 H1 1 1 5 0 108.762 110.549 -1.787 0.045 0.636 C5 C1 #2 H2 1 1 5 0 109.951 110.549 -0.598 0.005 0.636 H1 C1 #2 H2 5 1 5 0 105.787 108.836 -3.049 0.107 0.516 C1 C2 #3 N1 1 1 8 0 112.142 108.290 3.852 0.246 0.777 C1 C2 #3 H3 1 1 5 0 107.265 110.549 -3.284 0.154 0.636 C1 C2 #3 H4 1 1 5 0 109.856 110.549 -0.693 0.007 0.636 N1 C2 #3 H3 8 1 5 0 111.547 110.297 1.250 0.022 0.653 N1 C2 #3 H4 8 1 5 0 110.342 110.297 0.045 0.000 0.653 H3 C2 #3 H4 5 1 5 0 105.433 108.836 -3.403 0.134 0.516 P1 N1 #4 C2 26 8 1 0 120.531 112.630 7.901 1.197 0.926 P1 N1 #4 C3 26 8 1 0 120.926 112.630 8.296 1.316 0.926 C2 N1 #4 C3 1 8 1 0 116.399 107.018 9.381 1.965 1.090 N1 C3 #5 C4 8 1 1 0 116.377 108.290 8.087 1.051 0.777 N1 C3 #5 H5 8 1 5 0 108.479 110.297 -1.818 0.048 0.653 N1 C3 #5 H6 8 1 5 0 111.503 110.297 1.206 0.021 0.653 C4 C3 #5 H5 1 1 5 0 107.904 110.549 -2.645 0.099 0.636 C4 C3 #5 H6 1 1 5 0 107.594 110.549 -2.955 0.124 0.636 H5 C3 #5 H6 5 1 5 0 104.252 108.836 -4.584 0.245 0.516 C3 C4 #6 N2B 1 1 8 0 120.714 108.290 12.424 2.401 0.777 C3 C4 #6 H7 1 1 5 0 108.853 110.549 -1.696 0.041 0.636 C3 C4 #6 H8 1 1 5 0 106.519 110.549 -4.030 0.233 0.636 N2B C4 #6 H7 8 1 5 0 109.010 110.297 -1.287 0.024 0.653 N2B C4 #6 H8 8 1 5 0 107.087 110.297 -3.210 0.151 0.653 H7 C4 #6 H8 5 1 5 0 103.239 108.836 -5.597 0.368 0.516 P1 N2 #7 C5 26 8 1 0 117.739 112.630 5.109 0.511 0.926 P1 N2 #7 C4B 26 8 1 0 116.999 112.630 4.369 0.376 0.926 C5 N2 #7 C4B 1 8 1 0 114.128 107.018 7.110 1.148 1.090 C1 C5 #8 N2 1 1 8 0 115.853 108.290 7.563 0.923 0.777 C1 C5 #8 H9 1 1 5 0 108.126 110.549 -2.423 0.083 0.636 C1 C5 #8 H10 1 1 5 0 108.917 110.549 -1.632 0.038 0.636 N2 C5 #8 H9 8 1 5 0 108.419 110.297 -1.878 0.051 0.653 N2 C5 #8 H10 8 1 5 0 110.680 110.297 0.383 0.002 0.653 H9 C5 #8 H10 5 1 5 0 104.171 108.836 -4.665 0.254 0.516 P1 C6 #9 H11 26 1 5 0 114.155 111.172 2.983 0.089 0.466 P1 C6 #9 H12 26 1 5 0 109.988 111.172 -1.184 0.014 0.466 P1 C6 #9 H13 26 1 5 0 110.006 111.172 -1.166 0.014 0.466 H11 C6 #9 H12 5 1 5 0 107.536 108.836 -1.300 0.019 0.516 H11 C6 #9 H13 5 1 5 0 107.539 108.836 -1.297 0.019 0.516 H12 C6 #9 H13 5 1 5 0 107.359 108.836 -1.477 0.025 0.516 C4 N2B #10 P1B 1 8 26 0 117.000 112.630 4.370 0.376 0.926 C4 N2B #10 C5B 1 8 1 0 114.126 107.018 7.108 1.147 1.090 P1B N2B #10 C5B 26 8 1 0 117.740 112.630 5.110 0.511 0.926 N2 C4B #11 C3B 8 1 1 0 120.717 108.290 12.427 2.402 0.777 N2 C4B #11 H14 8 1 5 0 109.016 110.297 -1.281 0.024 0.653 N2 C4B #11 H15 8 1 5 0 107.085 110.297 -3.212 0.151 0.653 C3B C4B #11 H14 1 1 5 0 108.847 110.549 -1.702 0.041 0.636 C3B C4B #11 H15 1 1 5 0 106.513 110.549 -4.036 0.234 0.636 H14 C4B #11 H15 5 1 5 0 103.246 108.836 -5.590 0.367 0.516 N2B P1B #12 N1B 8 26 8 0 102.816 105.662 -2.846 0.215 1.189 N2B P1B #12 C6B 8 26 1 0 101.985 96.331 5.654 0.850 1.263 N1B P1B #12 C6B 8 26 1 0 102.165 96.331 5.834 0.904 1.263 N2B C5B #13 C1B 8 1 1 0 115.852 108.290 7.562 0.923 0.777 N2B C5B #13 H16 8 1 5 0 108.425 110.297 -1.872 0.051 0.653 N2B C5B #13 H17 8 1 5 0 110.686 110.297 0.389 0.002 0.653 C1B C5B #13 H16 1 1 5 0 108.121 110.549 -2.428 0.084 0.636 C1B C5B #13 H17 1 1 5 0 108.910 110.549 -1.639 0.038 0.636 H16 C5B #13 H17 5 1 5 0 104.171 108.836 -4.665 0.254 0.516 C4B C3B #14 N1B 1 1 8 0 116.374 108.290 8.084 1.050 0.777 C4B C3B #14 H18 1 1 5 0 107.909 110.549 -2.640 0.099 0.636 C4B C3B #14 H19 1 1 5 0 107.593 110.549 -2.956 0.124 0.636 N1B C3B #14 H18 8 1 5 0 108.475 110.297 -1.822 0.048 0.653 N1B C3B #14 H19 8 1 5 0 111.503 110.297 1.206 0.021 0.653 H18 C3B #14 H19 5 1 5 0 104.255 108.836 -4.581 0.245 0.516 P1B N1B #15 C3B 26 8 1 0 120.926 112.630 8.296 1.316 0.926 P1B N1B #15 C2B 26 8 1 0 120.528 112.630 7.898 1.196 0.926 C3B N1B #15 C2B 1 8 1 0 116.401 107.018 9.383 1.966 1.090 P1B C6B #16 H20 26 1 5 0 114.161 111.172 2.989 0.089 0.466 P1B C6B #16 H21 26 1 5 0 110.007 111.172 -1.165 0.014 0.466 P1B C6B #16 H22 26 1 5 0 109.993 111.172 -1.179 0.014 0.466 H20 C6B #16 H21 5 1 5 0 107.538 108.836 -1.298 0.019 0.516 H20 C6B #16 H22 5 1 5 0 107.526 108.836 -1.310 0.020 0.516 H21 C6B #16 H22 5 1 5 0 107.358 108.836 -1.478 0.025 0.516 C5B C1B #17 C2B 1 1 1 0 113.507 109.608 3.899 0.276 0.851 C5B C1B #17 H23 1 1 5 0 108.760 110.549 -1.789 0.045 0.636 C5B C1B #17 H24 1 1 5 0 109.946 110.549 -0.603 0.005 0.636 C2B C1B #17 H23 1 1 5 0 108.675 110.549 -1.874 0.050 0.636 C2B C1B #17 H24 1 1 5 0 109.854 110.549 -0.695 0.007 0.636 H23 C1B #17 H24 5 1 5 0 105.794 108.836 -3.042 0.107 0.516 N1B C2B #18 C1B 8 1 1 0 112.146 108.290 3.856 0.246 0.777 N1B C2B #18 H25 8 1 5 0 111.547 110.297 1.250 0.022 0.653 N1B C2B #18 H26 8 1 5 0 110.350 110.297 0.053 0.000 0.653 C1B C2B #18 H25 1 1 5 0 107.260 110.549 -3.289 0.154 0.636 C1B C2B #18 H26 1 1 5 0 109.851 110.549 -0.698 0.007 0.636 H25 C2B #18 H26 5 1 5 0 105.430 108.836 -3.406 0.134 0.516 TOTAL ANGLE STRAIN ENERGY = 31.7487 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 P1 #1 N2 8 26 8 0 102.816 -2.846 -0.021 0.045 0.300 N2 P1 #1 N1 8 26 8 0 102.816 -2.846 -0.006 0.012 0.300 N1 P1 #1 C6 8 26 1 0 102.165 5.834 -0.021 -0.093 0.300 C6 P1 #1 N1 1 26 8 0 102.165 5.834 0.000 -0.002 0.300 N2 P1 #1 C6 8 26 1 0 101.984 5.653 -0.006 -0.025 0.300 C6 P1 #1 N2 1 26 8 0 101.984 5.653 0.000 -0.002 0.300 C2 C1 #2 C5 1 1 1 0 113.512 3.904 0.026 0.053 0.206 C5 C1 #2 C2 1 1 1 0 113.512 3.904 0.025 0.051 0.206 C2 C1 #2 H1 1 1 5 0 108.671 -1.878 0.026 -0.028 0.227 H1 C1 #2 C2 5 1 1 0 108.671 -1.878 0.004 -0.001 0.070 C2 C1 #2 H2 1 1 5 0 109.852 -0.697 0.026 -0.010 0.227 H2 C1 #2 C2 5 1 1 0 109.852 -0.697 0.000 0.000 0.070 C5 C1 #2 H1 1 1 5 0 108.762 -1.787 0.025 -0.026 0.227 H1 C1 #2 C5 5 1 1 0 108.762 -1.787 0.004 -0.001 0.070 C5 C1 #2 H2 1 1 5 0 109.951 -0.598 0.025 -0.009 0.227 H2 C1 #2 C5 5 1 1 0 109.951 -0.598 0.000 0.000 0.070 H1 C1 #2 H2 5 1 5 0 105.787 -3.049 0.004 -0.004 0.115 H2 C1 #2 H1 5 1 5 0 105.787 -3.049 0.000 0.000 0.115 C1 C2 #3 N1 1 1 8 0 112.142 3.852 0.026 0.035 0.136 N1 C2 #3 C1 8 1 1 0 112.142 3.852 0.004 0.010 0.282 C1 C2 #3 H3 1 1 5 0 107.265 -3.284 0.026 -0.049 0.227 H3 C2 #3 C1 5 1 1 0 107.265 -3.284 0.003 -0.002 0.070 C1 C2 #3 H4 1 1 5 0 109.856 -0.693 0.026 -0.010 0.227 H4 C2 #3 C1 5 1 1 0 109.856 -0.693 0.004 -0.001 0.070 N1 C2 #3 H3 8 1 5 0 111.547 1.250 0.004 0.004 0.358 H3 C2 #3 N1 5 1 8 0 111.547 1.250 0.003 0.000 0.027 N1 C2 #3 H4 8 1 5 0 110.342 0.045 0.004 0.000 0.358 H4 C2 #3 N1 5 1 8 0 110.342 0.045 0.004 0.000 0.027 H3 C2 #3 H4 5 1 5 0 105.433 -3.403 0.003 -0.003 0.115 H4 C2 #3 H3 5 1 5 0 105.433 -3.403 0.004 -0.004 0.115 P1 N1 #4 C2 26 8 1 0 120.531 7.901 -0.021 -0.209 0.500 C2 N1 #4 P1 1 8 26 0 120.531 7.901 0.004 0.022 0.300 P1 N1 #4 C3 26 8 1 0 120.926 8.296 -0.021 -0.219 0.500 C3 N1 #4 P1 1 8 26 0 120.926 8.296 0.010 0.060 0.300 C2 N1 #4 C3 1 8 1 0 116.399 9.381 0.004 0.027 0.312 C3 N1 #4 C2 1 8 1 0 116.399 9.381 0.010 0.070 0.312 N1 C3 #5 C4 8 1 1 0 116.377 8.087 0.010 0.055 0.282 C4 C3 #5 N1 1 1 8 0 116.377 8.087 0.052 0.143 0.136 N1 C3 #5 H5 8 1 5 0 108.479 -1.818 0.010 -0.016 0.358 H5 C3 #5 N1 5 1 8 0 108.479 -1.818 0.006 -0.001 0.027 N1 C3 #5 H6 8 1 5 0 111.503 1.206 0.010 0.010 0.358 H6 C3 #5 N1 5 1 8 0 111.503 1.206 0.005 0.000 0.027 C4 C3 #5 H5 1 1 5 0 107.904 -2.645 0.052 -0.078 0.227 H5 C3 #5 C4 5 1 1 0 107.904 -2.645 0.006 -0.003 0.070 C4 C3 #5 H6 1 1 5 0 107.594 -2.955 0.052 -0.087 0.227 H6 C3 #5 C4 5 1 1 0 107.594 -2.955 0.005 -0.002 0.070 H5 C3 #5 H6 5 1 5 0 104.252 -4.584 0.006 -0.008 0.115 H6 C3 #5 H5 5 1 5 0 104.252 -4.584 0.005 -0.006 0.115 C3 C4 #6 N2B 1 1 8 0 120.714 12.424 0.052 0.220 0.136 N2B C4 #6 C3 8 1 1 0 120.714 12.424 0.027 0.235 0.282 C3 C4 #6 H7 1 1 5 0 108.853 -1.696 0.052 -0.050 0.227 H7 C4 #6 C3 5 1 1 0 108.853 -1.696 0.006 -0.002 0.070 C3 C4 #6 H8 1 1 5 0 106.519 -4.030 0.052 -0.119 0.227 H8 C4 #6 C3 5 1 1 0 106.519 -4.030 0.006 -0.005 0.070 N2B C4 #6 H7 8 1 5 0 109.010 -1.287 0.027 -0.031 0.358 H7 C4 #6 N2B 5 1 8 0 109.010 -1.287 0.006 -0.001 0.027 N2B C4 #6 H8 8 1 5 0 107.087 -3.210 0.027 -0.077 0.358 H8 C4 #6 N2B 5 1 8 0 107.087 -3.210 0.006 -0.001 0.027 H7 C4 #6 H8 5 1 5 0 103.239 -5.597 0.006 -0.009 0.115 H8 C4 #6 H7 5 1 5 0 103.239 -5.597 0.006 -0.010 0.115 P1 N2 #7 C5 26 8 1 0 117.739 5.109 -0.006 -0.037 0.500 C5 N2 #7 P1 1 8 26 0 117.739 5.109 0.016 0.060 0.300 P1 N2 #7 C4B 26 8 1 0 116.999 4.369 -0.006 -0.032 0.500 C4B N2 #7 P1 1 8 26 0 116.999 4.369 0.027 0.087 0.300 C5 N2 #7 C4B 1 8 1 0 114.128 7.110 0.016 0.087 0.312 C4B N2 #7 C5 1 8 1 0 114.128 7.110 0.027 0.148 0.312 C1 C5 #8 N2 1 1 8 0 115.853 7.563 0.025 0.065 0.136 N2 C5 #8 C1 8 1 1 0 115.853 7.563 0.016 0.084 0.282 C1 C5 #8 H9 1 1 5 0 108.126 -2.423 0.025 -0.035 0.227 H9 C5 #8 C1 5 1 1 0 108.126 -2.423 0.005 -0.002 0.070 C1 C5 #8 H10 1 1 5 0 108.917 -1.632 0.025 -0.023 0.227 H10 C5 #8 C1 5 1 1 0 108.917 -1.632 0.005 -0.001 0.070 N2 C5 #8 H9 8 1 5 0 108.419 -1.878 0.016 -0.026 0.358 H9 C5 #8 N2 5 1 8 0 108.419 -1.878 0.005 -0.001 0.027 N2 C5 #8 H10 8 1 5 0 110.680 0.383 0.016 0.005 0.358 H10 C5 #8 N2 5 1 8 0 110.680 0.383 0.005 0.000 0.027 H9 C5 #8 H10 5 1 5 0 104.171 -4.665 0.005 -0.007 0.115 H10 C5 #8 H9 5 1 5 0 104.171 -4.665 0.005 -0.007 0.115 P1 C6 #9 H11 26 1 5 0 114.155 2.983 0.000 -0.001 0.350 H11 C6 #9 P1 5 1 26 0 114.155 2.983 0.000 0.000 0.050 P1 C6 #9 H12 26 1 5 0 109.988 -1.184 0.000 0.000 0.350 H12 C6 #9 P1 5 1 26 0 109.988 -1.184 0.002 0.000 0.050 P1 C6 #9 H13 26 1 5 0 110.006 -1.166 0.000 0.000 0.350 H13 C6 #9 P1 5 1 26 0 110.006 -1.166 0.002 0.000 0.050 H11 C6 #9 H12 5 1 5 0 107.536 -1.300 0.000 0.000 0.115 H12 C6 #9 H11 5 1 5 0 107.536 -1.300 0.002 -0.001 0.115 H11 C6 #9 H13 5 1 5 0 107.539 -1.297 0.000 0.000 0.115 H13 C6 #9 H11 5 1 5 0 107.539 -1.297 0.002 -0.001 0.115 H12 C6 #9 H13 5 1 5 0 107.359 -1.477 0.002 -0.001 0.115 H13 C6 #9 H12 5 1 5 0 107.359 -1.477 0.002 -0.001 0.115 C4 N2B #10 P1B 1 8 26 0 117.000 4.370 0.027 0.088 0.300 P1B N2B #10 C4 26 8 1 0 117.000 4.370 -0.006 -0.032 0.500 C4 N2B #10 C5B 1 8 1 0 114.126 7.108 0.027 0.149 0.312 C5B N2B #10 C4 1 8 1 0 114.126 7.108 0.016 0.087 0.312 P1B N2B #10 C5B 26 8 1 0 117.740 5.110 -0.006 -0.037 0.500 C5B N2B #10 P1B 1 8 26 0 117.740 5.110 0.016 0.060 0.300 N2 C4B #11 C3B 8 1 1 0 120.717 12.427 0.027 0.234 0.282 C3B C4B #11 N2 1 1 8 0 120.717 12.427 0.052 0.221 0.136 N2 C4B #11 H14 8 1 5 0 109.016 -1.281 0.027 -0.031 0.358 H14 C4B #11 N2 5 1 8 0 109.016 -1.281 0.006 -0.001 0.027 N2 C4B #11 H15 8 1 5 0 107.085 -3.212 0.027 -0.077 0.358 H15 C4B #11 N2 5 1 8 0 107.085 -3.212 0.006 -0.001 0.027 C3B C4B #11 H14 1 1 5 0 108.847 -1.702 0.052 -0.050 0.227 H14 C4B #11 C3B 5 1 1 0 108.847 -1.702 0.006 -0.002 0.070 C3B C4B #11 H15 1 1 5 0 106.513 -4.036 0.052 -0.120 0.227 H15 C4B #11 C3B 5 1 1 0 106.513 -4.036 0.006 -0.005 0.070 H14 C4B #11 H15 5 1 5 0 103.246 -5.590 0.006 -0.009 0.115 H15 C4B #11 H14 5 1 5 0 103.246 -5.590 0.006 -0.010 0.115 N2B P1B #12 N1B 8 26 8 0 102.816 -2.846 -0.006 0.012 0.300 N1B P1B #12 N2B 8 26 8 0 102.816 -2.846 -0.021 0.045 0.300 N2B P1B #12 C6B 8 26 1 0 101.985 5.654 -0.006 -0.025 0.300 C6B P1B #12 N2B 1 26 8 0 101.985 5.654 0.000 -0.002 0.300 N1B P1B #12 C6B 8 26 1 0 102.165 5.834 -0.021 -0.093 0.300 C6B P1B #12 N1B 1 26 8 0 102.165 5.834 0.000 -0.002 0.300 N2B C5B #13 C1B 8 1 1 0 115.852 7.562 0.016 0.083 0.282 C1B C5B #13 N2B 1 1 8 0 115.852 7.562 0.025 0.065 0.136 N2B C5B #13 H16 8 1 5 0 108.425 -1.872 0.016 -0.026 0.358 H16 C5B #13 N2B 5 1 8 0 108.425 -1.872 0.005 -0.001 0.027 N2B C5B #13 H17 8 1 5 0 110.686 0.389 0.016 0.005 0.358 H17 C5B #13 N2B 5 1 8 0 110.686 0.389 0.005 0.000 0.027 C1B C5B #13 H16 1 1 5 0 108.121 -2.428 0.025 -0.035 0.227 H16 C5B #13 C1B 5 1 1 0 108.121 -2.428 0.005 -0.002 0.070 C1B C5B #13 H17 1 1 5 0 108.910 -1.639 0.025 -0.024 0.227 H17 C5B #13 C1B 5 1 1 0 108.910 -1.639 0.005 -0.001 0.070 H16 C5B #13 H17 5 1 5 0 104.171 -4.665 0.005 -0.007 0.115 H17 C5B #13 H16 5 1 5 0 104.171 -4.665 0.005 -0.007 0.115 C4B C3B #14 N1B 1 1 8 0 116.374 8.084 0.052 0.144 0.136 N1B C3B #14 C4B 8 1 1 0 116.374 8.084 0.010 0.055 0.282 C4B C3B #14 H18 1 1 5 0 107.909 -2.640 0.052 -0.078 0.227 H18 C3B #14 C4B 5 1 1 0 107.909 -2.640 0.006 -0.003 0.070 C4B C3B #14 H19 1 1 5 0 107.593 -2.956 0.052 -0.088 0.227 H19 C3B #14 C4B 5 1 1 0 107.593 -2.956 0.005 -0.002 0.070 N1B C3B #14 H18 8 1 5 0 108.475 -1.822 0.010 -0.016 0.358 H18 C3B #14 N1B 5 1 8 0 108.475 -1.822 0.006 -0.001 0.027 N1B C3B #14 H19 8 1 5 0 111.503 1.206 0.010 0.010 0.358 H19 C3B #14 N1B 5 1 8 0 111.503 1.206 0.005 0.000 0.027 H18 C3B #14 H19 5 1 5 0 104.255 -4.581 0.006 -0.008 0.115 H19 C3B #14 H18 5 1 5 0 104.255 -4.581 0.005 -0.006 0.115 P1B N1B #15 C3B 26 8 1 0 120.926 8.296 -0.021 -0.219 0.500 C3B N1B #15 P1B 1 8 26 0 120.926 8.296 0.010 0.060 0.300 P1B N1B #15 C2B 26 8 1 0 120.528 7.898 -0.021 -0.209 0.500 C2B N1B #15 P1B 1 8 26 0 120.528 7.898 0.004 0.022 0.300 C3B N1B #15 C2B 1 8 1 0 116.401 9.383 0.010 0.070 0.312 C2B N1B #15 C3B 1 8 1 0 116.401 9.383 0.004 0.027 0.312 P1B C6B #16 H20 26 1 5 0 114.161 2.989 0.000 -0.001 0.350 H20 C6B #16 P1B 5 1 26 0 114.161 2.989 0.000 0.000 0.050 P1B C6B #16 H21 26 1 5 0 110.007 -1.165 0.000 0.000 0.350 H21 C6B #16 P1B 5 1 26 0 110.007 -1.165 0.002 0.000 0.050 P1B C6B #16 H22 26 1 5 0 109.993 -1.179 0.000 0.000 0.350 H22 C6B #16 P1B 5 1 26 0 109.993 -1.179 0.002 0.000 0.050 H20 C6B #16 H21 5 1 5 0 107.538 -1.298 0.000 0.000 0.115 H21 C6B #16 H20 5 1 5 0 107.538 -1.298 0.002 -0.001 0.115 H20 C6B #16 H22 5 1 5 0 107.526 -1.310 0.000 0.000 0.115 H22 C6B #16 H20 5 1 5 0 107.526 -1.310 0.002 -0.001 0.115 H21 C6B #16 H22 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115 H22 C6B #16 H21 5 1 5 0 107.358 -1.478 0.002 -0.001 0.115 C5B C1B #17 C2B 1 1 1 0 113.507 3.899 0.025 0.051 0.206 C2B C1B #17 C5B 1 1 1 0 113.507 3.899 0.026 0.053 0.206 C5B C1B #17 H23 1 1 5 0 108.760 -1.789 0.025 -0.026 0.227 H23 C1B #17 C5B 5 1 1 0 108.760 -1.789 0.004 -0.001 0.070 C5B C1B #17 H24 1 1 5 0 109.946 -0.603 0.025 -0.009 0.227 H24 C1B #17 C5B 5 1 1 0 109.946 -0.603 0.000 0.000 0.070 C2B C1B #17 H23 1 1 5 0 108.675 -1.874 0.026 -0.028 0.227 H23 C1B #17 C2B 5 1 1 0 108.675 -1.874 0.004 -0.001 0.070 C2B C1B #17 H24 1 1 5 0 109.854 -0.695 0.026 -0.010 0.227 H24 C1B #17 C2B 5 1 1 0 109.854 -0.695 0.000 0.000 0.070 H23 C1B #17 H24 5 1 5 0 105.794 -3.042 0.004 -0.003 0.115 H24 C1B #17 H23 5 1 5 0 105.794 -3.042 0.000 0.000 0.115 N1B C2B #18 C1B 8 1 1 0 112.146 3.856 0.004 0.010 0.282 C1B C2B #18 N1B 1 1 8 0 112.146 3.856 0.026 0.035 0.136 N1B C2B #18 H25 8 1 5 0 111.547 1.250 0.004 0.004 0.358 H25 C2B #18 N1B 5 1 8 0 111.547 1.250 0.003 0.000 0.027 N1B C2B #18 H26 8 1 5 0 110.350 0.053 0.004 0.000 0.358 H26 C2B #18 N1B 5 1 8 0 110.350 0.053 0.004 0.000 0.027 C1B C2B #18 H25 1 1 5 0 107.260 -3.289 0.026 -0.049 0.227 H25 C2B #18 C1B 5 1 1 0 107.260 -3.289 0.003 -0.002 0.070 C1B C2B #18 H26 1 1 5 0 109.851 -0.698 0.026 -0.010 0.227 H26 C2B #18 C1B 5 1 1 0 109.851 -0.698 0.004 -0.001 0.070 H25 C2B #18 H26 5 1 5 0 105.430 -3.406 0.003 -0.003 0.115 H26 C2B #18 H25 5 1 5 0 105.430 -3.406 0.004 -0.004 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4253 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 P1 N2 C6 #9 8 26 8 1 70.405 0.000 0.000 N1 P1 C6 N2 #7 8 26 1 8 -70.005 0.000 0.000 N2 P1 C6 N1 #4 8 26 1 8 69.898 0.000 0.000 P1 N1 C2 C3 #5 26 8 1 1 -14.729 0.000 0.000 P1 N1 C3 C2 #3 26 8 1 1 14.791 0.000 0.000 C2 N1 C3 P1 #1 1 8 1 26 -14.152 0.000 0.000 P1 N2 C5 C4B #11 26 8 1 1 -33.404 0.000 0.000 P1 N2 C4B C5 #8 26 8 1 1 33.152 0.000 0.000 C5 N2 C4B P1 #1 1 8 1 26 -32.270 0.000 0.000 C4 N2B P1B C5B #13 1 8 26 1 33.151 0.000 0.000 C4 N2B C5B P1B #12 1 8 1 26 -32.268 0.000 0.000 P1B N2B C5B C4 #6 26 8 1 1 33.403 0.000 0.000 N2B P1B N1B C6B #16 8 26 8 1 70.405 0.000 0.000 N2B P1B C6B N1B #15 8 26 1 8 -69.898 0.000 0.000 N1B P1B C6B N2B #10 8 26 1 8 70.004 0.000 0.000 P1B N1B C3B C2B #18 26 8 1 1 -14.792 0.000 0.000 P1B N1B C2B C3B #14 26 8 1 1 14.729 0.000 0.000 C3B N1B C2B P1B #12 1 8 1 26 -14.153 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 N1 #4 C2 #3 C1 26 8 1 1 0 -52.088 -0.166 0.000 -0.300 0.500 P1 N1 #4 C2 #3 H3 26 8 1 5 0 -172.429 0.014 0.000 -0.300 0.500 P1 N1 #4 C2 #3 H4 26 8 1 5 0 70.728 -0.229 0.000 -0.300 0.500 P1 N1 #4 C3 #5 C4 26 8 1 1 0 126.066 0.291 0.000 -0.300 0.500 P1 N1 #4 C3 #5 H5 26 8 1 5 0 -112.096 0.221 0.000 -0.300 0.500 P1 N1 #4 C3 #5 H6 26 8 1 5 0 2.149 0.498 0.000 -0.300 0.500 P1 N2 #7 C5 #8 C1 26 8 1 1 0 47.658 -0.113 0.000 -0.300 0.500 P1 N2 #7 C5 #8 H9 26 8 1 5 0 -74.060 -0.213 0.000 -0.300 0.500 P1 N2 #7 C5 #8 H10 26 8 1 5 0 172.267 0.015 0.000 -0.300 0.500 P1 N2 #7 C4B #11 C3B 26 8 1 1 0 -77.884 -0.185 0.000 -0.300 0.500 P1 N2 #7 C4B #11 H14 26 8 1 5 0 49.145 -0.132 0.000 -0.300 0.500 P1 N2 #7 C4B #11 H15 26 8 1 5 0 160.213 0.088 0.000 -0.300 0.500 C1 C2 #3 N1 #4 C3 1 1 8 1 0 144.402 0.401 -0.439 0.786 0.272 C1 C5 #8 N2 #7 C4B 1 1 8 1 0 -95.240 0.753 -0.439 0.786 0.272 C2 C1 #2 C5 #8 N2 1 1 1 8 0 -50.562 -1.150 -1.420 -0.092 1.101 C2 C1 #2 C5 #8 H9 1 1 1 5 0 71.313 -0.121 0.639 -0.630 0.264 C2 C1 #2 C5 #8 H10 1 1 1 5 0 -176.075 0.001 0.639 -0.630 0.264 C2 N1 #4 P1 #1 N2 1 8 26 8 0 43.995 0.078 0.000 0.000 0.474 C2 N1 #4 P1 #1 C6 1 8 26 1 0 -61.483 0.001 0.000 0.000 0.474 C2 N1 #4 C3 #5 C4 1 8 1 1 0 -70.494 0.426 -0.439 0.786 0.272 C2 N1 #4 C3 #5 H5 1 8 1 5 0 51.345 0.113 0.393 -0.385 0.562 C2 N1 #4 C3 #5 H6 1 8 1 5 0 165.589 0.059 0.393 -0.385 0.562 N1 P1 #1 N2 #7 C5 8 26 8 1 0 -40.148 0.117 0.000 0.000 0.474 N1 P1 #1 N2 #7 C4B 8 26 8 1 0 101.691 0.373 0.000 0.000 0.474 N1 P1 #1 C6 #9 H11 8 26 1 5 0 53.188 0.014 0.000 0.000 0.450 N1 P1 #1 C6 #9 H12 8 26 1 5 0 174.153 0.010 0.000 0.000 0.450 N1 P1 #1 C6 #9 H13 8 26 1 5 0 -67.794 0.018 0.000 0.000 0.450 N1 C2 #3 C1 #2 C5 8 1 1 1 0 51.002 -1.152 -1.420 -0.092 1.101 N1 C2 #3 C1 #2 H1 8 1 1 5 0 172.152 -0.012 -0.744 -1.235 0.337 N1 C2 #3 C1 #2 H2 8 1 1 5 0 -72.550 -1.572 -0.744 -1.235 0.337 N1 C3 #5 C4 #6 N2B 8 1 1 8 0 -63.754 1.432 1.055 0.834 0.000 N1 C3 #5 C4 #6 H7 8 1 1 5 0 63.347 -1.523 -0.744 -1.235 0.337 N1 C3 #5 C4 #6 H8 8 1 1 5 0 174.061 -0.007 -0.744 -1.235 0.337 C3 N1 #4 P1 #1 N2 1 8 26 8 0 -153.246 0.197 0.000 0.000 0.474 C3 N1 #4 P1 #1 C6 1 8 26 1 0 101.276 0.369 0.000 0.000 0.474 C3 N1 #4 C2 #3 H3 1 8 1 5 0 24.061 0.679 0.393 -0.385 0.562 C3 N1 #4 C2 #3 H4 1 8 1 5 0 -92.782 0.125 0.393 -0.385 0.562 C3 C4 #6 N2B #10 P1B 1 1 8 26 0 77.881 -0.185 0.000 -0.300 0.500 C3 C4 #6 N2B #10 C5B 1 1 8 1 0 -65.308 0.343 -0.439 0.786 0.272 C4 N2B #10 P1B #12 N1B 1 8 26 8 0 -101.690 0.373 0.000 0.000 0.474 C4 N2B #10 P1B #12 C6B 1 8 26 1 0 152.692 0.204 0.000 0.000 0.474 C4 N2B #10 C5B #13 C1B 1 8 1 1 0 95.240 0.753 -0.439 0.786 0.272 C4 N2B #10 C5B #13 H16 1 8 1 5 0 -143.044 0.281 0.393 -0.385 0.562 C4 N2B #10 C5B #13 H17 1 8 1 5 0 -29.364 0.566 0.393 -0.385 0.562 N2 P1 #1 C6 #9 H11 8 26 1 5 0 -52.937 0.015 0.000 0.000 0.450 N2 P1 #1 C6 #9 H12 8 26 1 5 0 68.027 0.020 0.000 0.000 0.450 N2 P1 #1 C6 #9 H13 8 26 1 5 0 -173.919 0.011 0.000 0.000 0.450 N2 C5 #8 C1 #2 H1 8 1 1 5 0 -171.660 -0.014 -0.744 -1.235 0.337 N2 C5 #8 C1 #2 H2 8 1 1 5 0 72.936 -1.573 -0.744 -1.235 0.337 N2 C4B #11 C3B #14 N1B 8 1 1 8 0 63.755 1.432 1.055 0.834 0.000 N2 C4B #11 C3B #14 H18 8 1 1 5 0 -174.107 -0.007 -0.744 -1.235 0.337 N2 C4B #11 C3B #14 H19 8 1 1 5 0 -62.148 -1.510 -0.744 -1.235 0.337 C5 C1 #2 C2 #3 H3 1 1 1 5 0 173.800 0.001 0.639 -0.630 0.264 C5 C1 #2 C2 #3 H4 1 1 1 5 0 -72.088 -0.127 0.639 -0.630 0.264 C5 N2 #7 P1 #1 C6 1 8 26 1 0 65.470 0.010 0.000 0.000 0.474 C5 N2 #7 C4B #11 C3B 1 8 1 1 0 65.302 0.343 -0.439 0.786 0.272 C5 N2 #7 C4B #11 H14 1 8 1 5 0 -167.668 0.044 0.393 -0.385 0.562 C5 N2 #7 C4B #11 H15 1 8 1 5 0 -56.601 0.041 0.393 -0.385 0.562 C6 P1 #1 N2 #7 C4B 1 26 8 1 0 -152.691 0.204 0.000 0.000 0.474 N2B C4 #6 C3 #5 H5 8 1 1 5 0 174.106 -0.007 -0.744 -1.235 0.337 N2B C4 #6 C3 #5 H6 8 1 1 5 0 62.153 -1.510 -0.744 -1.235 0.337 N2B P1B #12 N1B #15 C3B 8 26 8 1 0 153.246 0.197 0.000 0.000 0.474 N2B P1B #12 N1B #15 C2B 8 26 8 1 0 -43.995 0.078 0.000 0.000 0.474 N2B P1B #12 C6B #16 H20 8 26 1 5 0 52.933 0.015 0.000 0.000 0.450 N2B P1B #12 C6B #16 H21 8 26 1 5 0 173.919 0.011 0.000 0.000 0.450 N2B P1B #12 C6B #16 H22 8 26 1 5 0 -68.026 0.020 0.000 0.000 0.450 N2B C5B #13 C1B #17 C2B 8 1 1 1 0 50.561 -1.150 -1.420 -0.092 1.101 N2B C5B #13 C1B #17 H23 8 1 1 5 0 171.660 -0.014 -0.744 -1.235 0.337 N2B C5B #13 C1B #17 H24 8 1 1 5 0 -72.932 -1.573 -0.744 -1.235 0.337 C4B N2 #7 C5 #8 H9 1 8 1 5 0 143.042 0.281 0.393 -0.385 0.562 C4B N2 #7 C5 #8 H10 1 8 1 5 0 29.369 0.565 0.393 -0.385 0.562 C4B C3B #14 N1B #15 P1B 1 1 8 26 0 -126.063 0.291 0.000 -0.300 0.500 C4B C3B #14 N1B #15 C2B 1 1 8 1 0 70.498 0.426 -0.439 0.786 0.272 P1B N2B #10 C4 #6 H7 26 8 1 5 0 -49.149 -0.132 0.000 -0.300 0.500 P1B N2B #10 C4 #6 H8 26 8 1 5 0 -160.208 0.088 0.000 -0.300 0.500 P1B N2B #10 C5B #13 C1B 26 8 1 1 0 -47.660 -0.114 0.000 -0.300 0.500 P1B N2B #10 C5B #13 H16 26 8 1 5 0 74.056 -0.213 0.000 -0.300 0.500 P1B N2B #10 C5B #13 H17 26 8 1 5 0 -172.264 0.015 0.000 -0.300 0.500 P1B N1B #15 C3B #14 H18 26 8 1 5 0 112.097 0.221 0.000 -0.300 0.500 P1B N1B #15 C3B #14 H19 26 8 1 5 0 -2.149 0.498 0.000 -0.300 0.500 P1B N1B #15 C2B #18 C1B 26 8 1 1 0 52.091 -0.166 0.000 -0.300 0.500 P1B N1B #15 C2B #18 H25 26 8 1 5 0 172.429 0.014 0.000 -0.300 0.500 P1B N1B #15 C2B #18 H26 26 8 1 5 0 -70.728 -0.229 0.000 -0.300 0.500 C5B N2B #10 C4 #6 H7 1 8 1 5 0 167.663 0.044 0.393 -0.385 0.562 C5B N2B #10 C4 #6 H8 1 8 1 5 0 56.604 0.041 0.393 -0.385 0.562 C5B N2B #10 P1B #12 N1B 1 8 26 8 0 40.150 0.117 0.000 0.000 0.474 C5B N2B #10 P1B #12 C6B 1 8 26 1 0 -65.468 0.010 0.000 0.000 0.474 C5B C1B #17 C2B #18 N1B 1 1 1 8 0 -51.004 -1.152 -1.420 -0.092 1.101 C5B C1B #17 C2B #18 H25 1 1 1 5 0 -173.801 0.001 0.639 -0.630 0.264 C5B C1B #17 C2B #18 H26 1 1 1 5 0 72.097 -0.127 0.639 -0.630 0.264 C3B N1B #15 P1B #12 C6B 1 8 26 1 0 -101.275 0.369 0.000 0.000 0.474 C3B N1B #15 C2B #18 C1B 1 8 1 1 0 -144.400 0.401 -0.439 0.786 0.272 C3B N1B #15 C2B #18 H25 1 8 1 5 0 -24.061 0.679 0.393 -0.385 0.562 C3B N1B #15 C2B #18 H26 1 8 1 5 0 92.781 0.125 0.393 -0.385 0.562 N1B P1B #12 C6B #16 H20 8 26 1 5 0 -53.192 0.014 0.000 0.000 0.450 N1B P1B #12 C6B #16 H21 8 26 1 5 0 67.794 0.018 0.000 0.000 0.450 N1B P1B #12 C6B #16 H22 8 26 1 5 0 -174.151 0.010 0.000 0.000 0.450 N1B C3B #14 C4B #11 H14 8 1 1 5 0 -63.351 -1.523 -0.744 -1.235 0.337 N1B C3B #14 C4B #11 H15 8 1 1 5 0 -174.066 -0.007 -0.744 -1.235 0.337 N1B C2B #18 C1B #17 H23 8 1 1 5 0 -172.151 -0.012 -0.744 -1.235 0.337 N1B C2B #18 C1B #17 H24 8 1 1 5 0 72.540 -1.572 -0.744 -1.235 0.337 C6B P1B #12 N1B #15 C2B 1 26 8 1 0 61.484 0.001 0.000 0.000 0.474 C2B N1B #15 C3B #14 H18 1 8 1 5 0 -51.342 0.113 0.393 -0.385 0.562 C2B N1B #15 C3B #14 H19 1 8 1 5 0 -165.588 0.059 0.393 -0.385 0.562 C2B C1B #17 C5B #13 H16 1 1 1 5 0 -71.317 -0.121 0.639 -0.630 0.264 C2B C1B #17 C5B #13 H17 1 1 1 5 0 176.076 0.001 0.639 -0.630 0.264 H1 C1 #2 C2 #3 H3 5 1 1 5 0 -65.050 -0.932 0.284 -1.386 0.314 H1 C1 #2 C2 #3 H4 5 1 1 5 0 49.061 -0.531 0.284 -1.386 0.314 H1 C1 #2 C5 #8 H9 5 1 1 5 0 -49.786 -0.553 0.284 -1.386 0.314 H1 C1 #2 C5 #8 H10 5 1 1 5 0 62.826 -0.888 0.284 -1.386 0.314 H2 C1 #2 C2 #3 H3 5 1 1 5 0 50.248 -0.566 0.284 -1.386 0.314 H2 C1 #2 C2 #3 H4 5 1 1 5 0 164.360 -0.046 0.284 -1.386 0.314 H2 C1 #2 C5 #8 H9 5 1 1 5 0 -165.189 -0.041 0.284 -1.386 0.314 H2 C1 #2 C5 #8 H10 5 1 1 5 0 -52.577 -0.634 0.284 -1.386 0.314 H5 C3 #5 C4 #6 H7 5 1 1 5 0 -58.793 -0.798 0.284 -1.386 0.314 H5 C3 #5 C4 #6 H8 5 1 1 5 0 51.920 -0.615 0.284 -1.386 0.314 H6 C3 #5 C4 #6 H7 5 1 1 5 0 -170.747 -0.016 0.284 -1.386 0.314 H6 C3 #5 C4 #6 H8 5 1 1 5 0 -60.033 -0.827 0.284 -1.386 0.314 H14 C4B #11 C3B #14 H18 5 1 1 5 0 58.787 -0.798 0.284 -1.386 0.314 H14 C4B #11 C3B #14 H19 5 1 1 5 0 170.746 -0.016 0.284 -1.386 0.314 H15 C4B #11 C3B #14 H18 5 1 1 5 0 -51.928 -0.616 0.284 -1.386 0.314 H15 C4B #11 C3B #14 H19 5 1 1 5 0 60.031 -0.827 0.284 -1.386 0.314 H16 C5B #13 C1B #17 H23 5 1 1 5 0 49.782 -0.553 0.284 -1.386 0.314 H16 C5B #13 C1B #17 H24 5 1 1 5 0 165.189 -0.041 0.284 -1.386 0.314 H17 C5B #13 C1B #17 H23 5 1 1 5 0 -62.825 -0.888 0.284 -1.386 0.314 H17 C5B #13 C1B #17 H24 5 1 1 5 0 52.582 -0.634 0.284 -1.386 0.314 H23 C1B #17 C2B #18 H25 5 1 1 5 0 65.052 -0.932 0.284 -1.386 0.314 H23 C1B #17 C2B #18 H26 5 1 1 5 0 -49.050 -0.530 0.284 -1.386 0.314 H24 C1B #17 C2B #18 H25 5 1 1 5 0 -50.257 -0.567 0.284 -1.386 0.314 H24 C1B #17 C2B #18 H26 5 1 1 5 0 -164.359 -0.046 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -16.8549 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.089 33.919 96.708 -62.789 -9.008 0.178 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #2 P1 #1 3.148 2.597 4.418 -1.821 0.000 4.310 0.119 C3 #5 C1 #2 3.735 -0.059 0.132 -0.192 0.000 3.938 0.068 C4 #6 P1 #1 3.936 -0.059 0.373 -0.432 0.930 4.310 0.119 C4 #6 C1 #2 4.207 -0.059 0.029 -0.088 0.000 3.938 0.068 C4 #6 C2 #3 3.206 0.293 0.809 -0.516 5.577 3.938 0.068 N2 #7 C2 #3 3.020 0.945 1.786 -0.841 -14.261 3.984 0.070 N2 #7 C3 #5 3.982 -0.070 0.070 -0.140 -10.858 3.984 0.070 C5 #8 N1 #4 2.944 1.316 2.305 -0.989 -14.621 3.984 0.070 C5 #8 C3 #5 4.391 -0.050 0.016 -0.066 5.451 3.938 0.068 C6 #9 C1 #2 3.814 -0.065 0.102 -0.167 0.000 3.938 0.068 C6 #9 C2 #3 3.238 0.240 0.724 -0.484 3.414 3.938 0.068 C6 #9 C3 #5 3.683 -0.052 0.157 -0.210 3.006 3.938 0.068 C6 #9 C5 #8 3.249 0.224 0.697 -0.473 3.402 3.938 0.068 N2B #10 P1 #1 4.262 -0.125 0.159 -0.284 -2.762 4.341 0.126 N2B #10 C1 #2 4.585 -0.044 0.011 -0.055 0.000 3.984 0.070 N2B #10 C2 #3 4.013 -0.070 0.064 -0.133 -14.368 3.984 0.070 N2B #10 N1 #4 3.262 0.346 0.914 -0.568 31.872 4.028 0.072 C4B #11 C1 #2 3.401 0.060 0.412 -0.352 0.000 3.938 0.068 C4B #11 C2 #3 4.089 -0.064 0.042 -0.106 5.849 3.938 0.068 C4B #11 N1 #4 3.574 -0.013 0.271 -0.284 -12.081 3.984 0.070 C4B #11 C6 #9 4.081 -0.065 0.043 -0.107 2.717 3.938 0.068 P1B #12 P1 #1 4.261 -0.192 0.631 -0.823 0.234 4.573 0.260 P1B #12 C1 #2 3.834 0.000 0.511 -0.512 0.000 4.310 0.119 P1B #12 C2 #3 3.865 -0.021 0.465 -0.486 1.262 4.310 0.119 P1B #12 N1 #4 3.449 0.843 1.965 -1.122 -3.404 4.341 0.126 P1B #12 C3 #5 3.534 0.450 1.317 -0.867 1.034 4.310 0.119 P1B #12 N2 #7 4.262 -0.125 0.159 -0.284 -2.762 4.341 0.126 P1B #12 C5 #8 4.528 -0.110 0.063 -0.173 1.079 4.310 0.119 P1B #12 C4B #11 3.936 -0.059 0.373 -0.432 0.930 4.310 0.119 C5B #13 P1 #1 4.528 -0.110 0.063 -0.173 1.079 4.310 0.119 C5B #13 N1 #4 3.964 -0.070 0.074 -0.144 -14.540 3.984 0.070 C5B #13 C3 #5 3.217 0.274 0.778 -0.504 5.557 3.938 0.068 C3B #14 P1 #1 3.534 0.450 1.317 -0.867 1.034 4.310 0.119 C3B #14 C1 #2 3.529 -0.012 0.266 -0.277 0.000 3.938 0.068 C3B #14 C2 #3 4.243 -0.057 0.026 -0.083 5.639 3.938 0.068 C3B #14 N1 #4 3.791 -0.062 0.131 -0.193 -15.197 3.984 0.070 C3B #14 C5 #8 3.217 0.274 0.778 -0.504 5.557 3.938 0.068 C3B #14 N2B #10 3.982 -0.070 0.070 -0.140 -10.858 3.984 0.070 C3B #14 C5B #13 4.391 -0.050 0.016 -0.066 5.451 3.938 0.068 N1B #15 P1 #1 3.449 0.843 1.965 -1.122 -3.404 4.341 0.126 N1B #15 C1 #2 3.874 -0.068 0.100 -0.168 0.000 3.984 0.070 N1B #15 C2 #3 4.096 -0.068 0.049 -0.116 -14.077 3.984 0.070 N1B #15 N1 #4 3.356 0.192 0.665 -0.473 41.324 4.028 0.072 N1B #15 C3 #5 3.791 -0.062 0.131 -0.193 -15.197 3.984 0.070 N1B #15 C4 #6 3.574 -0.013 0.271 -0.284 -12.081 3.984 0.070 N1B #15 N2 #7 3.262 0.346 0.914 -0.568 31.872 4.028 0.072 N1B #15 C5 #8 3.964 -0.070 0.074 -0.144 -14.539 3.984 0.070 N1B #15 C5B #13 2.944 1.316 2.305 -0.989 -14.621 3.984 0.070 C6B #16 C4 #6 4.081 -0.065 0.043 -0.107 2.717 3.938 0.068 C6B #16 C5B #13 3.249 0.224 0.698 -0.473 3.402 3.938 0.068 C6B #16 C3B #14 3.683 -0.052 0.158 -0.210 3.007 3.938 0.068 C1B #17 P1 #1 3.834 0.000 0.511 -0.512 0.000 4.310 0.119 C1B #17 N1 #4 3.874 -0.068 0.100 -0.168 0.000 3.984 0.070 C1B #17 C3 #5 3.529 -0.012 0.266 -0.277 0.000 3.938 0.068 C1B #17 C4 #6 3.401 0.060 0.412 -0.352 0.000 3.938 0.068 C1B #17 N2 #7 4.585 -0.044 0.011 -0.055 0.000 3.984 0.070 C1B #17 C4B #11 4.207 -0.059 0.029 -0.088 0.000 3.938 0.068 C1B #17 P1B #12 3.148 2.597 4.418 -1.821 0.000 4.310 0.119 C1B #17 C3B #14 3.735 -0.059 0.132 -0.192 0.000 3.938 0.068 C1B #17 C6B #16 3.814 -0.065 0.102 -0.167 0.000 3.938 0.068 C2B #18 P1 #1 3.865 -0.021 0.465 -0.486 1.262 4.310 0.119 C2B #18 N1 #4 4.096 -0.068 0.049 -0.116 -14.077 3.984 0.070 C2B #18 C3 #5 4.243 -0.057 0.026 -0.083 5.639 3.938 0.068 C2B #18 C4 #6 4.089 -0.064 0.042 -0.106 5.849 3.938 0.068 C2B #18 N2 #7 4.012 -0.070 0.064 -0.133 -14.368 3.984 0.070 C2B #18 N2B #10 3.019 0.946 1.787 -0.841 -14.262 3.984 0.070 C2B #18 C4B #11 3.206 0.293 0.809 -0.516 5.577 3.938 0.068 C2B #18 C6B #16 3.238 0.241 0.724 -0.484 3.414 3.938 0.068 H1 #19 P1 #1 4.122 -0.039 0.035 -0.074 0.000 4.087 0.039 H1 #19 N1 #4 3.405 -0.020 0.070 -0.090 0.000 3.667 0.028 H1 #19 N2 #7 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028 H2 #20 P1 #1 3.604 0.008 0.186 -0.178 0.000 4.087 0.039 H2 #20 N1 #4 2.839 0.277 0.568 -0.291 0.000 3.667 0.028 H2 #20 C3 #5 3.893 -0.023 0.010 -0.034 0.000 3.599 0.028 H2 #20 N2 #7 2.912 0.186 0.434 -0.247 0.000 3.667 0.028 H2 #20 C4B #11 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028 H2 #20 P1B #12 3.015 0.754 1.314 -0.561 0.000 4.087 0.039 H2 #20 C3B #14 2.953 0.104 0.307 -0.203 0.000 3.599 0.028 H2 #20 N1B #15 3.251 0.002 0.124 -0.122 0.000 3.667 0.028 H3 #21 P1 #1 3.660 -0.006 0.155 -0.161 0.000 4.087 0.039 H3 #21 C3 #5 2.569 0.800 1.296 -0.496 0.000 3.599 0.028 H3 #21 C4 #6 2.830 0.221 0.488 -0.267 0.000 3.599 0.028 H3 #21 C5 #8 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028 H3 #21 N2B #10 3.768 -0.027 0.020 -0.046 0.000 3.667 0.028 H3 #21 P1B #12 3.732 -0.019 0.122 -0.142 0.000 4.087 0.039 H3 #21 H1 #19 2.479 0.055 0.194 -0.140 0.000 2.970 0.022 H3 #21 H2 #20 2.398 0.108 0.281 -0.173 0.000 2.970 0.022 H4 #22 P1 #1 3.065 0.611 1.115 -0.505 0.000 4.087 0.039 H4 #22 C3 #5 3.013 0.066 0.244 -0.178 0.000 3.599 0.028 H4 #22 N2 #7 3.473 -0.024 0.055 -0.079 0.000 3.667 0.028 H4 #22 C5 #8 2.914 0.134 0.355 -0.221 0.000 3.599 0.028 H4 #22 C6 #9 2.912 0.136 0.358 -0.222 0.000 3.599 0.028 H4 #22 H1 #19 2.416 0.094 0.259 -0.165 0.000 2.970 0.022 H4 #22 H2 #20 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022 H5 #23 P1 #1 3.380 0.123 0.392 -0.269 0.000 4.087 0.039 H5 #23 C2 #3 2.668 0.508 0.898 -0.390 0.000 3.599 0.028 H5 #23 C6 #9 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028 H5 #23 N2B #10 3.519 -0.026 0.047 -0.073 0.000 3.667 0.028 H5 #23 P1B #12 4.473 -0.031 0.012 -0.043 0.000 4.087 0.039 H5 #23 H3 #21 2.606 0.008 0.109 -0.101 0.000 2.970 0.022 H5 #23 H4 #22 2.849 -0.020 0.036 -0.057 0.000 2.970 0.022 H6 #24 P1 #1 2.757 2.029 3.018 -0.990 0.000 4.087 0.039 H6 #24 C2 #3 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H6 #24 C6 #9 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028 H6 #24 N2B #10 2.910 0.189 0.437 -0.248 0.000 3.667 0.028 H6 #24 P1B #12 3.999 -0.039 0.052 -0.090 0.000 4.087 0.039 H6 #24 C5B #13 2.949 0.106 0.311 -0.205 0.000 3.599 0.028 H6 #24 N1B #15 3.953 -0.023 0.010 -0.034 0.000 3.667 0.028 H6 #24 C1B #17 3.024 0.060 0.234 -0.174 0.000 3.599 0.028 H7 #25 P1 #1 4.433 -0.032 0.014 -0.046 0.000 4.087 0.039 H7 #25 C2 #3 2.959 0.100 0.300 -0.200 0.000 3.599 0.028 H7 #25 N1 #4 2.854 0.257 0.538 -0.282 0.000 3.667 0.028 H7 #25 P1B #12 2.844 1.476 2.290 -0.814 0.000 4.087 0.039 H7 #25 C5B #13 3.394 -0.023 0.059 -0.082 0.000 3.599 0.028 H7 #25 H3 #21 2.247 0.299 0.562 -0.263 0.000 2.970 0.022 H7 #25 H5 #23 2.474 0.057 0.198 -0.141 0.000 2.970 0.022 H7 #25 H6 #24 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H8 #26 N1 #4 3.453 -0.023 0.059 -0.082 0.000 3.667 0.028 H8 #26 P1B #12 3.601 0.009 0.188 -0.179 0.000 4.087 0.039 H8 #26 C5B #13 2.666 0.512 0.904 -0.391 0.000 3.599 0.028 H8 #26 C1B #17 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028 H8 #26 H5 #23 2.394 0.112 0.287 -0.175 0.000 2.970 0.022 H8 #26 H6 #24 2.442 0.077 0.230 -0.154 0.000 2.970 0.022 H9 #27 P1 #1 3.040 0.678 1.210 -0.531 0.000 4.087 0.039 H9 #27 C2 #3 2.883 0.163 0.400 -0.237 0.000 3.599 0.028 H9 #27 N1 #4 3.395 -0.019 0.073 -0.092 0.000 3.667 0.028 H9 #27 C6 #9 2.912 0.136 0.358 -0.222 0.000 3.599 0.028 H9 #27 C4B #11 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028 H9 #27 H1 #19 2.394 0.112 0.287 -0.175 0.000 2.970 0.022 H9 #27 H2 #20 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H9 #27 H4 #22 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022 H10 #28 P1 #1 3.652 -0.004 0.159 -0.163 0.000 4.087 0.039 H10 #28 C2 #3 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H10 #28 N1 #4 3.938 -0.024 0.011 -0.035 0.000 3.667 0.028 H10 #28 C4B #11 2.550 0.869 1.389 -0.520 0.000 3.599 0.028 H10 #28 C3B #14 3.181 0.004 0.130 -0.126 0.000 3.599 0.028 H10 #28 H1 #19 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H10 #28 H2 #20 2.440 0.078 0.232 -0.155 0.000 2.970 0.022 H11 #29 C1 #2 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028 H11 #29 C2 #3 2.918 0.131 0.350 -0.219 0.000 3.599 0.028 H11 #29 N1 #4 2.940 0.159 0.391 -0.233 0.000 3.667 0.028 H11 #29 N2 #7 2.942 0.157 0.389 -0.232 0.000 3.667 0.028 H11 #29 C5 #8 2.923 0.127 0.343 -0.217 0.000 3.599 0.028 H11 #29 H4 #22 2.327 0.180 0.390 -0.210 0.000 2.970 0.022 H11 #29 H9 #27 2.315 0.195 0.413 -0.217 0.000 2.970 0.022 H12 #30 N1 #4 3.694 -0.028 0.025 -0.053 0.000 3.667 0.028 H12 #30 N2 #7 3.009 0.102 0.302 -0.200 0.000 3.667 0.028 H12 #30 C5 #8 3.671 -0.028 0.022 -0.049 0.000 3.599 0.028 H13 #31 C2 #3 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028 H13 #31 N1 #4 3.003 0.107 0.310 -0.203 0.000 3.667 0.028 H13 #31 C3 #5 3.543 -0.028 0.034 -0.062 0.000 3.599 0.028 H13 #31 N2 #7 3.704 -0.028 0.024 -0.052 0.000 3.667 0.028 H14 #32 P1 #1 2.844 1.477 2.291 -0.814 0.000 4.087 0.039 H14 #32 C5 #8 3.394 -0.023 0.059 -0.082 0.000 3.599 0.028 H14 #32 P1B #12 4.433 -0.032 0.014 -0.046 0.000 4.087 0.039 H14 #32 N1B #15 2.854 0.257 0.538 -0.282 0.000 3.667 0.028 H14 #32 C2B #18 2.959 0.100 0.300 -0.200 0.000 3.599 0.028 H15 #33 P1 #1 3.601 0.009 0.188 -0.179 0.000 4.087 0.039 H15 #33 C1 #2 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028 H15 #33 C5 #8 2.666 0.513 0.904 -0.391 0.000 3.599 0.028 H15 #33 N1B #15 3.453 -0.023 0.059 -0.082 0.000 3.667 0.028 H15 #33 H10 #28 2.316 0.194 0.411 -0.217 0.000 2.970 0.022 H16 #34 C4 #6 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028 H16 #34 P1B #12 3.040 0.678 1.210 -0.531 0.000 4.087 0.039 H16 #34 N1B #15 3.395 -0.019 0.073 -0.092 0.000 3.667 0.028 H16 #34 C6B #16 2.912 0.136 0.358 -0.222 0.000 3.599 0.028 H16 #34 C2B #18 2.883 0.163 0.400 -0.237 0.000 3.599 0.028 H17 #35 C3 #5 3.181 0.004 0.130 -0.126 0.000 3.599 0.028 H17 #35 C4 #6 2.550 0.868 1.388 -0.520 0.000 3.599 0.028 H17 #35 P1B #12 3.652 -0.004 0.159 -0.163 0.000 4.087 0.039 H17 #35 N1B #15 3.938 -0.024 0.011 -0.035 0.000 3.667 0.028 H17 #35 C2B #18 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H17 #35 H6 #24 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022 H17 #35 H8 #26 2.316 0.194 0.410 -0.216 0.000 2.970 0.022 H18 #36 P1 #1 4.473 -0.031 0.012 -0.043 0.000 4.087 0.039 H18 #36 N2 #7 3.519 -0.026 0.047 -0.073 0.000 3.667 0.028 H18 #36 P1B #12 3.380 0.123 0.392 -0.269 0.000 4.087 0.039 H18 #36 C6B #16 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028 H18 #36 C2B #18 2.668 0.508 0.898 -0.390 0.000 3.599 0.028 H18 #36 H14 #32 2.474 0.057 0.198 -0.141 0.000 2.970 0.022 H18 #36 H15 #33 2.394 0.112 0.287 -0.175 0.000 2.970 0.022 H19 #37 P1 #1 3.999 -0.039 0.052 -0.090 0.000 4.087 0.039 H19 #37 C1 #2 3.024 0.060 0.234 -0.174 0.000 3.599 0.028 H19 #37 N1 #4 3.953 -0.023 0.010 -0.034 0.000 3.667 0.028 H19 #37 N2 #7 2.910 0.189 0.437 -0.248 0.000 3.667 0.028 H19 #37 C5 #8 2.949 0.106 0.311 -0.205 0.000 3.599 0.028 H19 #37 P1B #12 2.757 2.029 3.018 -0.990 0.000 4.087 0.039 H19 #37 C6B #16 3.732 -0.027 0.018 -0.044 0.000 3.599 0.028 H19 #37 C2B #18 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H19 #37 H2 #20 2.269 0.261 0.508 -0.247 0.000 2.970 0.022 H19 #37 H10 #28 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022 H19 #37 H14 #32 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H19 #37 H15 #33 2.442 0.077 0.231 -0.154 0.000 2.970 0.022 H20 #38 N2B #10 2.942 0.157 0.389 -0.232 0.000 3.667 0.028 H20 #38 C5B #13 2.923 0.127 0.343 -0.217 0.000 3.599 0.028 H20 #38 N1B #15 2.940 0.159 0.391 -0.233 0.000 3.667 0.028 H20 #38 C1B #17 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028 H20 #38 C2B #18 2.918 0.131 0.350 -0.219 0.000 3.599 0.028 H20 #38 H16 #34 2.315 0.195 0.413 -0.217 0.000 2.970 0.022 H21 #39 N2B #10 3.704 -0.028 0.024 -0.052 0.000 3.667 0.028 H21 #39 C3B #14 3.543 -0.028 0.034 -0.062 0.000 3.599 0.028 H21 #39 N1B #15 3.002 0.107 0.310 -0.203 0.000 3.667 0.028 H21 #39 C2B #18 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028 H22 #40 N2B #10 3.009 0.102 0.302 -0.200 0.000 3.667 0.028 H22 #40 C5B #13 3.671 -0.028 0.022 -0.049 0.000 3.599 0.028 H22 #40 N1B #15 3.694 -0.028 0.025 -0.053 0.000 3.667 0.028 H23 #41 N2B #10 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028 H23 #41 P1B #12 4.122 -0.039 0.035 -0.074 0.000 4.087 0.039 H23 #41 N1B #15 3.405 -0.019 0.070 -0.090 0.000 3.667 0.028 H23 #41 H16 #34 2.394 0.112 0.287 -0.175 0.000 2.970 0.022 H23 #41 H17 #35 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H24 #42 P1 #1 3.015 0.754 1.315 -0.561 0.000 4.087 0.039 H24 #42 N1 #4 3.251 0.002 0.124 -0.122 0.000 3.667 0.028 H24 #42 C3 #5 2.953 0.104 0.307 -0.203 0.000 3.599 0.028 H24 #42 C4 #6 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028 H24 #42 N2B #10 2.912 0.187 0.434 -0.247 0.000 3.667 0.028 H24 #42 P1B #12 3.604 0.008 0.186 -0.178 0.000 4.087 0.039 H24 #42 C3B #14 3.893 -0.023 0.010 -0.034 0.000 3.599 0.028 H24 #42 N1B #15 2.839 0.277 0.568 -0.291 0.000 3.667 0.028 H24 #42 H6 #24 2.269 0.261 0.508 -0.247 0.000 2.970 0.022 H24 #42 H16 #34 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H24 #42 H17 #35 2.440 0.078 0.233 -0.155 0.000 2.970 0.022 H25 #43 P1 #1 3.732 -0.019 0.122 -0.142 0.000 4.087 0.039 H25 #43 N2 #7 3.768 -0.027 0.020 -0.046 0.000 3.667 0.028 H25 #43 C4B #11 2.830 0.221 0.488 -0.267 0.000 3.599 0.028 H25 #43 P1B #12 3.660 -0.006 0.155 -0.161 0.000 4.087 0.039 H25 #43 C5B #13 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028 H25 #43 C3B #14 2.569 0.800 1.296 -0.496 0.000 3.599 0.028 H25 #43 H14 #32 2.247 0.300 0.563 -0.263 0.000 2.970 0.022 H25 #43 H18 #36 2.606 0.008 0.109 -0.101 0.000 2.970 0.022 H25 #43 H23 #41 2.479 0.055 0.194 -0.140 0.000 2.970 0.022 H25 #43 H24 #42 2.398 0.108 0.281 -0.173 0.000 2.970 0.022 H26 #44 N2B #10 3.473 -0.024 0.055 -0.079 0.000 3.667 0.028 H26 #44 P1B #12 3.065 0.611 1.115 -0.505 0.000 4.087 0.039 H26 #44 C5B #13 2.914 0.134 0.355 -0.221 0.000 3.599 0.028 H26 #44 C3B #14 3.013 0.066 0.244 -0.178 0.000 3.599 0.028 H26 #44 C6B #16 2.912 0.136 0.358 -0.222 0.000 3.599 0.028 H26 #44 H16 #34 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022 H26 #44 H18 #36 2.849 -0.020 0.036 -0.057 0.000 2.970 0.022 H26 #44 H20 #38 2.327 0.180 0.389 -0.210 0.000 2.970 0.022 H26 #44 H23 #41 2.416 0.094 0.259 -0.165 0.000 2.970 0.022 H26 #44 H24 #42 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,5-DIBROMOTRICYCLO(6.2.1.0-2,7-)UNDECA-4,9-DIENE-3,6-DIONE 981051407 New Structure Name/Conformational Index: COMDIR RING 1 HAS 3 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR BR2 #2 BR O1 #3 O=CR O2 #4 O=CR C1 #5 C=OR C2 #6 C=C C3 #7 C=C C4 #8 C=OR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 C=C C9 #13 C=C C10 #14 CR C11 #15 CR H2 #16 HC H7 #17 HC H10 #18 HC H5 #19 HC H8 #20 HC H9 #21 HC H11 #22 HC H11_ #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 BR2 #2 13 O1 #3 7 O2 #4 7 C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 3 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 2 C9 #13 2 C10 #14 1 C11 #15 1 H2 #16 5 H7 #17 5 H10 #18 5 H5 #19 5 H8 #20 5 H9 #21 5 H11 #22 5 H11_ #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 BR2 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H2 #16 0.000 H7 #17 0.000 H10 #18 0.000 H5 #19 0.000 H8 #20 0.000 H9 #21 0.000 H11 #22 0.000 H11_ #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.110 BR2 #2 -0.230 O1 #3 -0.570 O2 #4 -0.570 C1 #5 0.495 C2 #6 -0.136 C3 #7 0.124 C4 #8 0.495 C5 #9 0.061 C6 #10 0.291 C7 #11 0.138 C8 #12 -0.288 C9 #13 -0.288 C10 #14 0.138 C11 #15 0.000 H2 #16 0.150 H7 #17 0.000 H10 #18 0.000 H5 #19 0.000 H8 #20 0.150 H9 #21 0.150 H11 #22 0.000 H11_ #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 46.29231 Bond Stretching 3.38117 Angle Bending 34.24153 Out-of-Plane Bending 0.04458 Stretch-Bend -0.91704 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -0.61663 Total Torsion -0.61663 Nonbonded vdW Repulsion 53.24639 vdW Attraction -32.29845 Net vdW 20.94794 Electrostatic -10.78923 RMS gradient = 2.68E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C3 #7 13 2 0 1.873 1.854 0.019 0.084 3.413 BR2 #2 C6 #10 13 1 0 1.971 1.949 0.022 0.085 2.529 O1 #3 C1 #5 7 3 0 1.231 1.222 0.009 0.069 12.950 O2 #4 C4 #8 7 3 0 1.232 1.222 0.010 0.086 12.950 C1 #5 C2 #6 3 2 1 1.472 1.468 0.004 0.007 4.565 C1 #5 C6 #10 3 1 0 1.514 1.492 0.022 0.141 4.190 C2 #6 C3 #7 2 2 0 1.335 1.333 0.002 0.002 9.505 C2 #6 H2 #16 2 5 0 1.085 1.083 0.002 0.002 5.170 C3 #7 C4 #8 2 3 1 1.490 1.468 0.022 0.157 4.565 C4 #8 C5 #9 3 1 0 1.510 1.492 0.018 0.099 4.190 C5 #9 C6 #10 1 1 0 1.545 1.508 0.037 0.392 4.258 C5 #9 C10 #14 1 1 0 1.554 1.508 0.046 0.580 4.258 C5 #9 H5 #19 1 5 0 1.098 1.093 0.005 0.010 4.766 C6 #10 C7 #11 1 1 0 1.551 1.508 0.043 0.516 4.258 C7 #11 C8 #12 1 2 0 1.517 1.482 0.035 0.376 4.539 C7 #11 C11 #15 1 1 0 1.537 1.508 0.029 0.243 4.258 C7 #11 H7 #17 1 5 0 1.091 1.093 -0.002 0.001 4.766 C8 #12 C9 #13 2 2 0 1.341 1.333 0.008 0.040 9.505 C8 #12 H8 #20 2 5 0 1.081 1.083 -0.002 0.001 5.170 C9 #13 C10 #14 2 1 0 1.513 1.482 0.031 0.301 4.539 C9 #13 H9 #21 2 5 0 1.081 1.083 -0.002 0.001 5.170 C10 #14 C11 #15 1 1 0 1.533 1.508 0.025 0.176 4.258 C10 #14 H10 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766 C11 #15 H11 #22 1 5 0 1.098 1.093 0.005 0.009 4.766 C11 #15 H11_ #23 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.3812 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #5 C2 7 3 2 1 117.836 122.623 -4.787 0.486 0.936 O1 C1 #5 C6 7 3 1 0 122.950 124.410 -1.460 0.044 0.938 C2 C1 #5 C6 2 3 1 1 119.195 116.853 2.342 0.131 1.106 C1 C2 #6 C3 3 2 2 1 123.084 111.297 11.787 1.523 0.545 C1 C2 #6 H2 3 2 5 1 115.023 117.291 -2.268 0.056 0.487 C3 C2 #6 H2 2 2 5 0 121.865 121.004 0.861 0.009 0.535 BR1 C3 #7 C2 13 2 2 0 120.380 122.717 -2.337 0.105 0.867 BR1 C3 #7 C4 13 2 3 1 117.832 116.643 1.189 0.029 0.946 C2 C3 #7 C4 2 2 3 1 121.768 111.297 10.471 1.214 0.545 O2 C4 #8 C3 7 3 2 1 120.774 122.623 -1.849 0.071 0.936 O2 C4 #8 C5 7 3 1 0 119.707 124.410 -4.703 0.470 0.938 C3 C4 #8 C5 2 3 1 1 119.498 116.853 2.645 0.166 1.106 C4 C5 #9 C6 3 1 1 0 117.101 107.517 9.584 1.460 0.777 C4 C5 #9 C10 3 1 1 0 111.329 107.517 3.812 0.241 0.777 C4 C5 #9 H5 3 1 5 0 106.036 108.385 -2.349 0.080 0.650 C6 C5 #9 C10 1 1 1 0 102.485 109.608 -7.123 0.994 0.851 C6 C5 #9 H5 1 1 5 0 111.194 110.549 0.645 0.006 0.636 C10 C5 #9 H5 1 1 5 0 108.530 110.549 -2.019 0.058 0.636 BR2 C6 #10 C1 13 1 3 0 104.432 103.645 0.787 0.015 1.147 BR2 C6 #10 C5 13 1 1 0 109.750 106.820 2.930 0.199 1.078 BR2 C6 #10 C7 13 1 1 0 109.907 106.820 3.087 0.220 1.078 C1 C6 #10 C5 3 1 1 0 117.111 107.517 9.594 1.463 0.777 C1 C6 #10 C7 3 1 1 0 112.474 107.517 4.957 0.404 0.777 C5 C6 #10 C7 1 1 1 0 103.181 109.608 -6.427 0.805 0.851 C6 C7 #11 C8 1 1 2 0 107.890 109.445 -1.555 0.039 0.736 C6 C7 #11 C11 1 1 1 0 101.865 109.608 -7.743 1.179 0.851 C6 C7 #11 H7 1 1 5 0 117.555 110.549 7.006 0.651 0.636 C8 C7 #11 C11 2 1 1 0 97.703 109.445 -11.742 2.407 0.736 C8 C7 #11 H7 2 1 5 0 114.590 110.292 4.298 0.248 0.632 C11 C7 #11 H7 1 1 5 0 114.781 110.549 4.232 0.242 0.636 C7 C8 #12 C9 1 2 2 0 107.120 122.141 -15.021 3.672 0.672 C7 C8 #12 H8 1 2 5 0 125.703 120.108 5.595 0.294 0.446 C9 C8 #12 H8 2 2 5 0 127.127 121.004 6.123 0.421 0.535 C8 C9 #13 C10 2 2 1 0 107.275 122.141 -14.866 3.594 0.672 C8 C9 #13 H9 2 2 5 0 127.043 121.004 6.039 0.410 0.535 C10 C9 #13 H9 1 2 5 0 125.679 120.108 5.571 0.292 0.446 C5 C10 #14 C9 1 1 2 0 109.744 109.445 0.299 0.001 0.736 C5 C10 #14 C11 1 1 1 0 100.710 109.608 -8.898 1.569 0.851 C5 C10 #14 H10 1 1 5 0 116.209 110.549 5.660 0.429 0.636 C9 C10 #14 C11 2 1 1 0 98.294 109.445 -11.151 2.162 0.736 C9 C10 #14 H10 2 1 5 0 114.709 110.292 4.417 0.262 0.632 C11 C10 #14 H10 1 1 5 0 114.954 110.549 4.405 0.262 0.636 C7 C11 #15 C10 1 1 1 0 93.561 109.608 -16.047 5.342 0.851 C7 C11 #15 H11 1 1 5 0 113.415 110.549 2.866 0.112 0.636 C7 C11 #15 H11_ 1 1 5 0 114.186 110.549 3.637 0.180 0.636 C10 C11 #15 H11 1 1 5 0 113.495 110.549 2.946 0.119 0.636 C10 C11 #15 H11_ 1 1 5 0 113.298 110.549 2.749 0.103 0.636 H11 C11 #15 H11_ 5 1 5 0 108.450 108.836 -0.386 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 34.2415 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #5 C2 7 3 2 1 117.836 -4.787 0.009 -0.083 0.794 C2 C1 #5 O1 2 3 7 1 117.836 -4.787 0.004 -0.012 0.214 O1 C1 #5 C6 7 3 1 0 122.950 -1.460 0.009 -0.027 0.856 C6 C1 #5 O1 1 3 7 0 122.950 -1.460 0.022 -0.012 0.154 C2 C1 #5 C6 2 3 1 2 119.195 2.342 0.004 0.011 0.409 C6 C1 #5 C2 1 3 2 2 119.195 2.342 0.022 0.032 0.246 C1 C2 #6 C3 3 2 2 2 123.084 11.787 0.004 0.015 0.112 C3 C2 #6 C1 2 2 3 2 123.084 11.787 0.002 0.009 0.155 C1 C2 #6 H2 3 2 5 1 115.023 -2.268 0.004 -0.007 0.264 H2 C2 #6 C1 5 2 3 1 115.023 -2.268 0.002 -0.002 0.156 C3 C2 #6 H2 2 2 5 0 121.865 0.861 0.002 0.001 0.207 H2 C2 #6 C3 5 2 2 0 121.865 0.861 0.002 0.001 0.157 BR1 C3 #7 C2 13 2 2 0 120.380 -2.337 0.019 -0.055 0.500 C2 C3 #7 BR1 2 2 13 0 120.380 -2.337 0.002 -0.003 0.300 BR1 C3 #7 C4 13 2 3 1 117.832 1.189 0.019 0.028 0.500 C4 C3 #7 BR1 3 2 13 1 117.832 1.189 0.022 0.020 0.300 C2 C3 #7 C4 2 2 3 2 121.768 10.471 0.002 0.008 0.155 C4 C3 #7 C2 3 2 2 2 121.768 10.471 0.022 0.066 0.112 O2 C4 #8 C3 7 3 2 1 120.774 -1.849 0.010 -0.036 0.794 C3 C4 #8 O2 2 3 7 1 120.774 -1.849 0.022 -0.022 0.214 O2 C4 #8 C5 7 3 1 0 119.707 -4.703 0.010 -0.098 0.856 C5 C4 #8 O2 1 3 7 0 119.707 -4.703 0.018 -0.034 0.154 C3 C4 #8 C5 2 3 1 2 119.498 2.645 0.022 0.061 0.409 C5 C4 #8 C3 1 3 2 2 119.498 2.645 0.018 0.030 0.246 C4 C5 #9 C6 3 1 1 0 117.101 9.584 0.018 0.041 0.092 C6 C5 #9 C4 1 1 3 0 117.101 9.584 0.037 0.189 0.211 C4 C5 #9 C10 3 1 1 0 111.329 3.812 0.018 0.016 0.092 C10 C5 #9 C4 1 1 3 0 111.329 3.812 0.046 0.092 0.211 C4 C5 #9 H5 3 1 5 0 106.036 -2.349 0.018 -0.017 0.157 H5 C5 #9 C4 5 1 3 0 106.036 -2.349 0.005 -0.004 0.115 C6 C5 #9 C10 1 1 1 0 102.485 -7.123 0.037 -0.137 0.206 C10 C5 #9 C6 1 1 1 0 102.485 -7.123 0.046 -0.168 0.206 C6 C5 #9 H5 1 1 5 0 111.194 0.645 0.037 0.014 0.227 H5 C5 #9 C6 5 1 1 0 111.194 0.645 0.005 0.001 0.070 C10 C5 #9 H5 1 1 5 0 108.530 -2.019 0.046 -0.052 0.227 H5 C5 #9 C10 5 1 1 0 108.530 -2.019 0.005 -0.002 0.070 BR2 C6 #10 C1 13 1 3 0 104.432 0.787 0.022 0.022 0.500 C1 C6 #10 BR2 3 1 13 0 104.432 0.787 0.022 0.013 0.300 BR2 C6 #10 C5 13 1 1 0 109.750 2.930 0.022 0.081 0.500 C5 C6 #10 BR2 1 1 13 0 109.750 2.930 0.037 0.082 0.300 BR2 C6 #10 C7 13 1 1 0 109.907 3.087 0.022 0.085 0.500 C7 C6 #10 BR2 1 1 13 0 109.907 3.087 0.043 0.100 0.300 C1 C6 #10 C5 3 1 1 0 117.111 9.594 0.022 0.049 0.092 C5 C6 #10 C1 1 1 3 0 117.111 9.594 0.037 0.189 0.211 C1 C6 #10 C7 3 1 1 0 112.474 4.957 0.022 0.025 0.092 C7 C6 #10 C1 1 1 3 0 112.474 4.957 0.043 0.112 0.211 C5 C6 #10 C7 1 1 1 0 103.181 -6.427 0.037 -0.123 0.206 C7 C6 #10 C5 1 1 1 0 103.181 -6.427 0.043 -0.142 0.206 C6 C7 #11 C8 1 1 2 0 107.890 -1.555 0.043 -0.023 0.136 C8 C7 #11 C6 2 1 1 0 107.890 -1.555 0.035 -0.027 0.197 C6 C7 #11 C11 1 1 1 0 101.865 -7.743 0.043 -0.171 0.206 C11 C7 #11 C6 1 1 1 0 101.865 -7.743 0.029 -0.116 0.206 C6 C7 #11 H7 1 1 5 0 117.555 7.006 0.043 0.171 0.227 H7 C7 #11 C6 5 1 1 0 117.555 7.006 -0.002 -0.002 0.070 C8 C7 #11 C11 2 1 1 0 97.703 -11.742 0.035 -0.204 0.197 C11 C7 #11 C8 1 1 2 0 97.703 -11.742 0.029 -0.116 0.136 C8 C7 #11 H7 2 1 5 0 114.590 4.298 0.035 0.089 0.234 H7 C7 #11 C8 5 1 2 0 114.590 4.298 -0.002 -0.002 0.088 C11 C7 #11 H7 1 1 5 0 114.781 4.232 0.029 0.070 0.227 H7 C7 #11 C11 5 1 1 0 114.781 4.232 -0.002 -0.001 0.070 C7 C8 #12 C9 1 2 2 0 107.120 -15.021 0.035 -0.269 0.203 C9 C8 #12 C7 2 2 1 0 107.120 -15.021 0.008 -0.060 0.207 C7 C8 #12 H8 1 2 5 0 125.703 5.595 0.035 0.106 0.215 H8 C8 #12 C7 5 2 1 0 125.703 5.595 -0.002 -0.003 0.128 C9 C8 #12 H8 2 2 5 0 127.127 6.123 0.008 0.024 0.207 H8 C8 #12 C9 5 2 2 0 127.127 6.123 -0.002 -0.004 0.157 C8 C9 #13 C10 2 2 1 0 107.275 -14.866 0.008 -0.059 0.207 C10 C9 #13 C8 1 2 2 0 107.275 -14.866 0.031 -0.237 0.203 C8 C9 #13 H9 2 2 5 0 127.043 6.039 0.008 0.024 0.207 H9 C9 #13 C8 5 2 2 0 127.043 6.039 -0.002 -0.004 0.157 C10 C9 #13 H9 1 2 5 0 125.679 5.571 0.031 0.094 0.215 H9 C9 #13 C10 5 2 1 0 125.679 5.571 -0.002 -0.003 0.128 C5 C10 #14 C9 1 1 2 0 109.744 0.299 0.046 0.005 0.136 C9 C10 #14 C5 2 1 1 0 109.744 0.299 0.031 0.005 0.197 C5 C10 #14 C11 1 1 1 0 100.710 -8.898 0.046 -0.210 0.206 C11 C10 #14 C5 1 1 1 0 100.710 -8.898 0.025 -0.113 0.206 C5 C10 #14 H10 1 1 5 0 116.209 5.660 0.046 0.147 0.227 H10 C10 #14 C5 5 1 1 0 116.209 5.660 -0.002 -0.002 0.070 C9 C10 #14 C11 2 1 1 0 98.294 -11.151 0.031 -0.173 0.197 C11 C10 #14 C9 1 1 2 0 98.294 -11.151 0.025 -0.094 0.136 C9 C10 #14 H10 2 1 5 0 114.709 4.417 0.031 0.081 0.234 H10 C10 #14 C9 5 1 2 0 114.709 4.417 -0.002 -0.002 0.088 C11 C10 #14 H10 1 1 5 0 114.954 4.405 0.025 0.062 0.227 H10 C10 #14 C11 5 1 1 0 114.954 4.405 -0.002 -0.001 0.070 C7 C11 #15 C10 1 1 1 0 93.561 -16.047 0.029 -0.241 0.206 C10 C11 #15 C7 1 1 1 0 93.561 -16.047 0.025 -0.204 0.206 C7 C11 #15 H11 1 1 5 0 113.415 2.866 0.029 0.047 0.227 H11 C11 #15 C7 5 1 1 0 113.415 2.866 0.005 0.003 0.070 C7 C11 #15 H11_ 1 1 5 0 114.186 3.637 0.029 0.060 0.227 H11_ C11 #15 C7 5 1 1 0 114.186 3.637 0.002 0.001 0.070 C10 C11 #15 H11 1 1 5 0 113.495 2.946 0.025 0.041 0.227 H11 C11 #15 C10 5 1 1 0 113.495 2.946 0.005 0.003 0.070 C10 C11 #15 H11_ 1 1 5 0 113.298 2.749 0.025 0.038 0.227 H11_ C11 #15 C10 5 1 1 0 113.298 2.749 0.002 0.001 0.070 H11 C11 #15 H11_ 5 1 5 0 108.450 -0.386 0.005 -0.001 0.115 H11_ C11 #15 H11 5 1 5 0 108.450 -0.386 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9170 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 C6 #10 7 3 2 1 -1.325 0.005 0.138 O1 C1 C6 C2 #6 7 3 1 2 1.396 0.006 0.138 C2 C1 C6 O1 #3 2 3 1 7 -1.342 0.005 0.138 C1 C2 C3 H2 #16 3 2 2 5 -1.697 0.001 0.012 C1 C2 H2 C3 #7 3 2 5 2 1.569 0.001 0.012 C3 C2 H2 C1 #5 2 2 5 3 -1.674 0.001 0.012 BR1 C3 C2 C4 #8 13 2 2 3 -1.396 0.001 0.020 BR1 C3 C4 C2 #6 13 2 3 2 1.362 0.001 0.020 C2 C3 C4 BR1 #1 2 2 3 13 -1.417 0.001 0.020 O2 C4 C3 C5 #9 7 3 2 1 1.446 0.006 0.138 O2 C4 C5 C3 #7 7 3 1 2 -1.431 0.006 0.138 C3 C4 C5 O2 #4 2 3 1 7 1.428 0.006 0.138 C7 C8 C9 H8 #20 1 2 2 5 1.977 0.001 0.013 C7 C8 H8 C9 #13 1 2 5 2 -2.327 0.002 0.013 C9 C8 H8 C7 #11 2 2 5 1 2.370 0.002 0.013 C8 C9 C10 H9 #21 2 2 1 5 0.508 0.000 0.013 C8 C9 H9 C10 #14 2 2 5 1 -0.608 0.000 0.013 C10 C9 H9 C8 #12 1 2 5 2 0.597 0.000 0.013 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0446 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C3 #7 C2 #6 C1 13 2 2 3 0 178.498 0.008 0.000 12.000 0.000 BR1 C3 #7 C2 #6 H2 13 2 2 5 0 0.497 0.001 0.000 12.000 0.000 BR1 C3 #7 C4 #8 O2 13 2 3 7 1 -8.766 0.058 0.000 2.500 0.000 BR1 C3 #7 C4 #8 C5 13 2 3 1 1 169.572 0.082 0.000 2.500 0.000 BR2 C6 #10 C1 #5 O1 13 1 3 7 0 -69.927 0.379 0.000 0.400 0.400 BR2 C6 #10 C1 #5 C2 13 1 3 2 2 108.474 0.769 0.000 0.500 0.350 BR2 C6 #10 C5 #9 C4 13 1 1 3 0 -116.940 0.298 0.000 0.000 0.300 BR2 C6 #10 C5 #9 C10 13 1 1 1 0 120.933 0.300 0.000 0.000 0.300 BR2 C6 #10 C5 #9 H5 13 1 1 5 0 5.150 0.295 0.000 0.000 0.300 BR2 C6 #10 C7 #11 C8 13 1 1 2 0 173.603 0.008 0.000 0.000 0.300 BR2 C6 #10 C7 #11 C11 13 1 1 1 0 -84.173 0.105 0.000 0.000 0.300 BR2 C6 #10 C7 #11 H7 13 1 1 5 0 42.178 0.061 0.000 0.000 0.300 O1 C1 #5 C2 #6 C3 7 3 2 2 1 -168.759 0.079 0.362 1.978 0.000 O1 C1 #5 C2 #6 H2 7 3 2 5 1 9.368 0.054 0.000 2.046 0.000 O1 C1 #5 C6 #10 C5 7 3 1 1 0 168.488 0.042 0.825 0.139 0.325 O1 C1 #5 C6 #10 C7 7 3 1 1 0 49.213 0.787 0.825 0.139 0.325 O2 C4 #8 C3 #7 C2 7 3 2 2 1 169.631 0.067 0.362 1.978 0.000 O2 C4 #8 C5 #9 C6 7 3 1 1 0 -171.264 0.025 0.825 0.139 0.325 O2 C4 #8 C5 #9 C10 7 3 1 1 0 -53.843 0.755 0.825 0.139 0.325 O2 C4 #8 C5 #9 H5 7 3 1 5 0 64.010 -0.660 0.659 -1.407 0.308 C1 C2 #6 C3 #7 C4 3 2 2 3 0 0.141 0.000 0.000 12.000 0.000 C1 C6 #10 C5 #9 C4 3 1 1 3 0 1.831 -0.694 0.443 0.000 -1.140 C1 C6 #10 C5 #9 C10 3 1 1 1 0 -120.296 0.043 0.066 -0.156 0.143 C1 C6 #10 C5 #9 H5 3 1 1 5 0 123.921 -0.017 -0.256 0.058 0.000 C1 C6 #10 C7 #11 C8 3 1 1 2 0 57.712 0.001 0.000 0.000 0.300 C1 C6 #10 C7 #11 C11 3 1 1 1 0 159.936 0.020 0.066 -0.156 0.143 C1 C6 #10 C7 #11 H7 3 1 1 5 0 -73.713 -0.110 -0.256 0.058 0.000 C2 C1 #5 C6 #10 C5 2 3 1 1 2 -13.111 0.336 0.000 0.500 0.350 C2 C1 #5 C6 #10 C7 2 3 1 1 2 -132.387 0.587 0.000 0.500 0.350 C2 C3 #7 C4 #8 C5 2 2 3 1 1 -12.031 -0.694 -0.325 1.553 -0.487 C3 C2 #6 C1 #5 C6 2 2 3 1 1 12.759 -0.680 -0.325 1.553 -0.487 C3 C4 #8 C5 #9 C6 2 3 1 1 2 10.380 0.341 0.000 0.500 0.350 C3 C4 #8 C5 #9 C10 2 3 1 1 2 127.801 0.648 0.000 0.500 0.350 C3 C4 #8 C5 #9 H5 2 3 1 5 2 -114.346 0.112 0.000 0.000 0.115 C4 C3 #7 C2 #6 H2 3 2 2 5 0 -177.861 0.017 0.000 12.000 0.000 C4 C5 #9 C6 #10 C7 3 1 1 1 0 125.953 0.051 0.066 -0.156 0.143 C4 C5 #9 C10 #14 C9 3 1 1 2 0 -62.347 0.001 0.000 0.000 0.300 C4 C5 #9 C10 #14 C11 3 1 1 1 0 -165.283 0.011 0.066 -0.156 0.143 C4 C5 #9 C10 #14 H10 3 1 1 5 0 69.850 -0.121 -0.256 0.058 0.000 C5 C6 #10 C7 #11 C8 1 1 1 2 0 -69.401 0.219 -0.295 0.438 0.584 C5 C6 #10 C7 #11 C11 1 1 1 1 5 32.823 0.452 0.144 -0.547 1.126 C5 C6 #10 C7 #11 H7 1 1 1 5 0 159.174 0.012 0.639 -0.630 0.264 C5 C10 #14 C9 #13 C8 1 1 2 2 0 -70.013 -0.132 -0.494 0.274 -0.630 C5 C10 #14 C9 #13 H9 1 1 2 5 0 109.362 0.356 0.075 0.000 0.358 C5 C10 #14 C11 #15 C7 1 1 1 1 5 58.140 -0.282 0.144 -0.547 1.126 C5 C10 #14 C11 #15 H11 1 1 1 5 0 175.606 0.001 0.639 -0.630 0.264 C5 C10 #14 C11 #15 H11_ 1 1 1 5 0 -60.137 0.005 0.639 -0.630 0.264 C6 C1 #5 C2 #6 H2 1 3 2 5 1 -169.114 0.060 0.213 1.728 -0.042 C6 C5 #9 C10 #14 C9 1 1 1 2 0 63.623 0.144 -0.295 0.438 0.584 C6 C5 #9 C10 #14 C11 1 1 1 1 5 -39.314 0.207 0.144 -0.547 1.126 C6 C5 #9 C10 #14 H10 1 1 1 5 0 -164.180 0.008 0.639 -0.630 0.264 C6 C7 #11 C8 #12 C9 1 1 2 2 0 68.701 -0.131 -0.494 0.274 -0.630 C6 C7 #11 C8 #12 H8 1 1 2 5 0 -108.864 0.354 0.075 0.000 0.358 C6 C7 #11 C11 #15 C10 1 1 1 1 5 -55.784 -0.248 0.144 -0.547 1.126 C6 C7 #11 C11 #15 H11 1 1 1 5 0 -173.316 0.002 0.639 -0.630 0.264 C6 C7 #11 C11 #15 H11_ 1 1 1 5 0 61.756 -0.018 0.639 -0.630 0.264 C7 C6 #10 C5 #9 C10 1 1 1 1 5 3.827 1.256 0.144 -0.547 1.126 C7 C6 #10 C5 #9 H5 1 1 1 5 0 -111.956 -0.089 0.639 -0.630 0.264 C7 C8 #12 C9 #13 C10 1 2 2 1 5 1.270 0.006 0.000 12.000 0.000 C7 C8 #12 C9 #13 H9 1 2 2 5 0 -178.093 0.013 0.000 12.000 0.000 C7 C11 #15 C10 #14 C9 1 1 1 2 5 -53.884 -0.325 0.200 -0.800 1.500 C7 C11 #15 C10 #14 H10 1 1 1 5 0 -176.144 0.001 0.639 -0.630 0.264 C8 C7 #11 C11 #15 C10 2 1 1 1 5 54.409 -0.339 0.200 -0.800 1.500 C8 C7 #11 C11 #15 H11 2 1 1 5 0 -63.123 -0.093 0.321 -0.411 0.144 C8 C7 #11 C11 #15 H11_ 2 1 1 5 0 171.948 0.000 0.321 -0.411 0.144 C8 C9 #13 C10 #14 C11 2 2 1 1 5 34.575 -0.248 0.000 0.000 -0.650 C8 C9 #13 C10 #14 H10 2 2 1 5 0 157.013 -0.214 0.501 -0.410 -0.535 C9 C8 #12 C7 #11 C11 2 2 1 1 5 -36.468 -0.217 0.000 0.000 -0.650 C9 C8 #12 C7 #11 H7 2 2 1 5 0 -158.275 -0.194 0.501 -0.410 -0.535 C9 C10 #14 C5 #9 H5 2 1 1 5 0 -178.684 0.000 0.321 -0.411 0.144 C9 C10 #14 C11 #15 H11 2 1 1 5 0 63.581 -0.096 0.321 -0.411 0.144 C9 C10 #14 C11 #15 H11_ 2 1 1 5 0 -172.161 0.000 0.321 -0.411 0.144 C10 C9 #13 C8 #12 H8 1 2 2 5 0 178.790 0.005 0.000 12.000 0.000 C10 C11 #15 C7 #11 H7 1 1 1 5 0 176.073 0.001 0.639 -0.630 0.264 C11 C7 #11 C8 #12 H8 1 1 2 5 0 145.967 0.223 0.075 0.000 0.358 C11 C10 #14 C5 #9 H5 1 1 1 5 0 78.380 -0.164 0.639 -0.630 0.264 C11 C10 #14 C9 #13 H9 1 1 2 5 0 -146.051 0.222 0.075 0.000 0.358 H7 C7 #11 C8 #12 H8 5 1 2 5 0 24.160 -0.403 -0.523 -0.228 0.208 H7 C7 #11 C11 #15 H11 5 1 1 5 0 58.541 -0.792 0.284 -1.386 0.314 H7 C7 #11 C11 #15 H11_ 5 1 1 5 0 -66.388 -0.956 0.284 -1.386 0.314 H10 C10 #14 C5 #9 H5 5 1 1 5 0 -46.486 -0.451 0.284 -1.386 0.314 H10 C10 #14 C9 #13 H9 5 1 2 5 0 -23.612 -0.400 -0.523 -0.228 0.208 H10 C10 #14 C11 #15 H11 5 1 1 5 0 -58.679 -0.795 0.284 -1.386 0.314 H10 C10 #14 C11 #15 H11_ 5 1 1 5 0 65.579 -0.942 0.284 -1.386 0.314 H8 C8 #12 C9 #13 H9 5 2 2 5 0 -0.573 0.001 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.6166 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 10.159 20.948 53.246 -32.298 -10.789 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 BR2 #2 3.242 0.691 1.797 -1.106 9.918 4.013 0.138 O2 #4 BR1 #1 3.061 1.717 3.318 -1.601 5.020 4.013 0.138 C1 #5 BR1 #1 4.200 -0.157 0.146 -0.302 -3.188 4.175 0.157 C1 #5 O2 #4 4.145 -0.052 0.020 -0.071 -22.318 3.776 0.066 C2 #6 BR2 #2 3.777 0.016 0.729 -0.713 2.029 4.265 0.162 C2 #6 O2 #4 3.570 -0.029 0.194 -0.223 5.318 3.916 0.061 C3 #7 BR2 #2 4.256 -0.162 0.166 -0.328 -2.207 4.265 0.162 C3 #7 O1 #3 3.540 -0.020 0.215 -0.235 -4.920 3.916 0.061 C4 #8 BR2 #2 3.989 -0.144 0.280 -0.423 -7.014 4.175 0.157 C4 #8 O1 #3 4.139 -0.052 0.020 -0.072 -22.349 3.776 0.066 C4 #8 C1 #5 2.924 1.392 2.396 -1.004 20.489 3.984 0.068 C5 #9 BR1 #1 4.291 -0.149 0.103 -0.253 -0.385 4.157 0.156 C5 #9 O1 #3 3.752 -0.067 0.065 -0.132 -2.277 3.747 0.067 C5 #9 C2 #6 2.954 1.587 2.653 -1.066 -0.686 4.075 0.067 C6 #10 BR1 #1 4.829 -0.094 0.022 -0.116 -2.179 4.157 0.156 C6 #10 O2 #4 3.732 -0.067 0.070 -0.137 -10.924 3.747 0.067 C6 #10 C3 #7 2.959 1.552 2.605 -1.054 2.996 4.075 0.067 C7 #11 O1 #3 2.982 0.431 1.016 -0.585 -6.470 3.747 0.067 C7 #11 C2 #6 3.764 -0.043 0.180 -0.223 -1.224 4.075 0.067 C7 #11 C3 #7 4.161 -0.065 0.051 -0.116 1.356 4.075 0.067 C7 #11 C4 #8 3.628 -0.037 0.204 -0.240 4.628 3.961 0.068 C8 #12 BR2 #2 4.250 -0.162 0.169 -0.331 3.839 4.265 0.162 C8 #12 O1 #3 3.352 0.075 0.410 -0.335 16.034 3.916 0.061 C8 #12 O2 #4 4.403 -0.043 0.013 -0.056 12.249 3.916 0.061 C8 #12 C1 #5 2.936 1.810 2.960 -1.149 -11.888 4.095 0.067 C8 #12 C2 #6 3.804 -0.027 0.229 -0.256 3.367 4.193 0.068 C8 #12 C3 #7 4.077 -0.066 0.097 -0.163 -2.885 4.193 0.068 C8 #12 C4 #8 3.624 0.008 0.305 -0.297 -12.883 4.095 0.067 C8 #12 C5 #9 2.904 1.931 3.119 -1.188 -1.482 4.075 0.067 C9 #13 BR2 #2 4.694 -0.126 0.047 -0.172 4.640 4.265 0.162 C9 #13 O1 #3 4.256 -0.050 0.021 -0.070 12.669 3.916 0.061 C9 #13 O2 #4 3.458 0.011 0.285 -0.274 15.552 3.916 0.061 C9 #13 C1 #5 3.506 0.082 0.450 -0.367 -13.310 4.095 0.067 C9 #13 C2 #6 3.987 -0.060 0.128 -0.188 3.215 4.193 0.068 C9 #13 C3 #7 3.804 -0.027 0.229 -0.256 -3.089 4.193 0.068 C9 #13 C4 #8 2.997 1.421 2.429 -1.008 -11.651 4.095 0.067 C9 #13 C6 #10 2.855 2.333 3.657 -1.325 -7.191 4.075 0.067 C10 #14 BR2 #2 3.889 -0.120 0.361 -0.481 -2.010 4.157 0.156 C10 #14 O2 #4 2.937 0.552 1.198 -0.646 -6.568 3.747 0.067 C10 #14 C1 #5 3.576 -0.021 0.243 -0.264 4.695 3.961 0.068 C10 #14 C2 #6 4.097 -0.066 0.062 -0.128 -1.501 4.075 0.067 C10 #14 C3 #7 3.738 -0.037 0.196 -0.234 1.130 4.075 0.067 C11 #15 BR2 #2 3.402 0.608 1.754 -1.146 0.000 4.157 0.156 C11 #15 C1 #5 3.762 -0.060 0.130 -0.190 0.000 3.961 0.068 C11 #15 C4 #8 3.748 -0.058 0.136 -0.194 0.000 3.961 0.068 H2 #16 BR1 #1 2.938 0.804 1.490 -0.686 -1.375 3.900 0.055 H2 #16 O1 #3 2.514 0.419 0.824 -0.405 -8.305 3.280 0.036 H2 #16 C4 #8 3.470 -0.025 0.049 -0.074 5.250 3.633 0.027 H2 #16 C6 #10 3.521 -0.028 0.037 -0.065 3.044 3.599 0.028 H7 #17 BR2 #2 3.025 0.535 1.105 -0.570 0.000 3.900 0.055 H7 #17 O1 #3 3.029 -0.023 0.098 -0.121 0.000 3.280 0.036 H7 #17 C1 #5 3.012 0.081 0.267 -0.185 0.000 3.633 0.027 H7 #17 C5 #9 3.423 -0.025 0.053 -0.078 0.000 3.599 0.028 H7 #17 C9 #13 3.254 0.028 0.162 -0.133 0.000 3.793 0.025 H7 #17 C10 #14 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028 H10 #18 O2 #4 2.901 0.005 0.166 -0.161 0.000 3.280 0.036 H10 #18 C4 #8 2.944 0.129 0.344 -0.215 0.000 3.633 0.027 H10 #18 C6 #10 3.419 -0.025 0.054 -0.078 0.000 3.599 0.028 H10 #18 C7 #11 3.274 -0.012 0.092 -0.104 0.000 3.599 0.028 H10 #18 C8 #12 3.250 0.030 0.164 -0.134 0.000 3.793 0.025 H5 #19 BR2 #2 2.740 1.861 2.932 -1.071 0.000 3.900 0.055 H5 #19 O2 #4 2.673 0.153 0.426 -0.273 0.000 3.280 0.036 H5 #19 C1 #5 3.367 -0.019 0.072 -0.090 0.000 3.633 0.027 H5 #19 C2 #6 3.675 -0.024 0.037 -0.060 0.000 3.793 0.025 H5 #19 C3 #7 3.228 0.037 0.178 -0.140 0.000 3.793 0.025 H5 #19 C7 #11 3.124 0.020 0.161 -0.141 0.000 3.599 0.028 H5 #19 C8 #12 3.873 -0.024 0.019 -0.043 0.000 3.793 0.025 H5 #19 C9 #13 3.451 -0.011 0.080 -0.091 0.000 3.793 0.025 H5 #19 C11 #15 2.740 0.358 0.687 -0.329 0.000 3.599 0.028 H5 #19 H10 #18 2.515 0.038 0.165 -0.127 0.000 2.970 0.022 H8 #20 O1 #3 3.391 -0.035 0.024 -0.058 -8.252 3.280 0.036 H8 #20 C1 #5 3.309 -0.013 0.088 -0.101 7.335 3.633 0.027 H8 #20 C5 #9 3.883 -0.024 0.010 -0.034 0.773 3.599 0.028 H8 #20 C6 #10 3.267 -0.011 0.094 -0.105 3.277 3.599 0.028 H8 #20 C10 #14 3.360 -0.021 0.067 -0.088 1.514 3.599 0.028 H8 #20 C11 #15 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028 H8 #20 H7 #17 2.634 0.001 0.096 -0.094 0.000 2.970 0.022 H9 #21 O2 #4 3.545 -0.030 0.013 -0.043 -7.897 3.280 0.036 H9 #21 C4 #8 3.376 -0.019 0.069 -0.089 7.191 3.633 0.027 H9 #21 C5 #9 3.299 -0.016 0.084 -0.099 0.680 3.599 0.028 H9 #21 C6 #10 3.826 -0.025 0.013 -0.038 3.739 3.599 0.028 H9 #21 C7 #11 3.361 -0.021 0.066 -0.088 1.514 3.599 0.028 H9 #21 C11 #15 3.298 -0.015 0.084 -0.099 0.000 3.599 0.028 H9 #21 H10 #18 2.630 0.002 0.097 -0.095 0.000 2.970 0.022 H9 #21 H8 #20 2.645 -0.001 0.091 -0.092 2.080 2.970 0.022 H11 #22 BR2 #2 4.384 -0.039 0.012 -0.051 0.000 3.900 0.055 H11 #22 C5 #9 3.393 -0.023 0.059 -0.082 0.000 3.599 0.028 H11 #22 C6 #10 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H11 #22 C8 #12 2.578 1.184 1.778 -0.593 0.000 3.793 0.025 H11 #22 C9 #13 2.589 1.131 1.707 -0.577 0.000 3.793 0.025 H11 #22 H7 #17 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 H11 #22 H10 #18 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 H11_ #23 BR2 #2 3.010 0.576 1.164 -0.588 0.000 3.900 0.055 H11_ #23 C5 #9 2.626 0.619 1.050 -0.431 0.000 3.599 0.028 H11_ #23 C6 #10 2.679 0.482 0.862 -0.380 0.000 3.599 0.028 H11_ #23 C8 #12 3.320 0.011 0.128 -0.117 0.000 3.793 0.025 H11_ #23 C9 #13 3.318 0.011 0.129 -0.118 0.000 3.793 0.025 H11_ #23 H7 #17 2.675 -0.006 0.080 -0.085 0.000 2.970 0.022 H11_ #23 H10 #18 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022 H11_ #23 H5 #19 2.543 0.026 0.145 -0.118 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (1SR,5SR,6SR)-4-OXO-3-OXABICYCLO(3.2.0)HEPTANE-6-CARBONITRI 981051407 New Structure Name/Conformational Index: COMKAQ RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON O OR S 3 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 COO O1 #2 O=CO O2 #3 OC=O C2 #4 CR C3 #5 CR4R C4 #6 CR4R C5 #7 CR4R C6 #8 CR4R C7 #9 CSP N1 #10 NSP H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 O1 #2 7 O2 #3 6 C2 #4 1 C3 #5 20 C4 #6 20 C5 #7 20 C6 #8 20 C7 #9 4 N1 #10 42 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N1 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.667 O1 #2 -0.570 O2 #3 -0.430 C2 #4 0.280 C3 #5 0.000 C4 #6 0.000 C5 #7 0.181 C6 #8 0.053 C7 #9 0.376 N1 #10 -0.557 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -7.61770 Bond Stretching 0.66427 Angle Bending 6.85889 Out-of-Plane Bending 0.00040 Stretch-Bend -0.41034 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 7.26129 Total Torsion 7.26129 Nonbonded vdW Repulsion 15.51738 vdW Attraction -11.23131 Net vdW 4.28607 Electrostatic -26.27828 RMS gradient = 2.20E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 O1 #2 3 7 0 1.222 1.222 0.000 0.000 12.950 C1 #1 O2 #3 3 6 0 1.367 1.355 0.012 0.062 5.801 C1 #1 C6 #8 3 20 0 1.540 1.530 0.010 0.022 3.298 O2 #3 C2 #4 6 1 0 1.438 1.418 0.020 0.146 5.047 C2 #4 C3 #5 1 20 0 1.519 1.504 0.015 0.074 4.650 C2 #4 H1 #11 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #4 H2 #12 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 C4 #6 20 20 0 1.547 1.526 0.021 0.112 3.663 C3 #5 C6 #8 20 20 0 1.535 1.526 0.009 0.023 3.663 C3 #5 H3 #13 20 5 0 1.095 1.093 0.002 0.001 4.852 C4 #6 C5 #7 20 20 0 1.546 1.526 0.020 0.098 3.663 C4 #6 H4 #14 20 5 0 1.094 1.093 0.001 0.001 4.852 C4 #6 H5 #15 20 5 0 1.097 1.093 0.004 0.006 4.852 C5 #7 C6 #8 20 20 0 1.543 1.526 0.017 0.071 3.663 C5 #7 C7 #9 20 4 0 1.445 1.436 0.009 0.028 5.178 C5 #7 H6 #16 20 5 0 1.099 1.093 0.006 0.015 4.852 C6 #8 H7 #17 20 5 0 1.097 1.093 0.004 0.005 4.852 C7 #9 N1 #10 4 42 0 1.159 1.160 -0.001 0.000 16.582 TOTAL BOND STRAIN ENERGY = 0.6643 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #1 O2 7 3 6 0 123.018 124.425 -1.407 0.051 1.155 O1 C1 #1 C6 7 3 20 0 128.237 129.492 -1.255 0.025 0.713 O2 C1 #1 C6 6 3 20 0 108.745 113.581 -4.836 0.627 1.182 C1 O2 #3 C2 3 6 1 0 110.458 108.055 2.403 0.115 0.923 O2 C2 #4 C3 6 1 20 0 109.169 108.202 0.967 0.026 1.293 O2 C2 #4 H1 6 1 5 0 107.550 108.577 -1.027 0.018 0.781 O2 C2 #4 H2 6 1 5 0 108.892 108.577 0.315 0.002 0.781 C3 C2 #4 H1 20 1 5 0 111.144 111.000 0.144 0.000 0.706 C3 C2 #4 H2 20 1 5 0 111.677 111.000 0.677 0.007 0.706 H1 C2 #4 H2 5 1 5 0 108.296 108.836 -0.540 0.003 0.516 C2 C3 #5 C4 1 20 20 0 117.438 113.313 4.125 0.182 0.502 C2 C3 #5 C6 1 20 20 0 101.966 113.313 -11.347 1.529 0.502 C2 C3 #5 H3 1 20 5 0 115.766 114.057 1.709 0.026 0.417 C4 C3 #5 C6 20 20 20 4 88.269 90.294 -2.025 0.105 1.149 C4 C3 #5 H3 20 20 5 0 114.149 113.940 0.209 0.001 0.564 C6 C3 #5 H3 20 20 5 0 115.326 113.940 1.386 0.024 0.564 C3 C4 #6 C5 20 20 20 4 88.276 90.294 -2.018 0.104 1.149 C3 C4 #6 H4 20 20 5 0 114.895 113.940 0.955 0.011 0.564 C3 C4 #6 H5 20 20 5 0 114.347 113.940 0.407 0.002 0.564 C5 C4 #6 H4 20 20 5 0 114.905 113.940 0.965 0.011 0.564 C5 C4 #6 H5 20 20 5 0 115.145 113.940 1.205 0.018 0.564 H4 C4 #6 H5 5 20 5 0 108.397 109.107 -0.710 0.005 0.439 C4 C5 #7 C6 20 20 20 4 88.058 90.294 -2.236 0.128 1.149 C4 C5 #7 C7 20 20 4 0 115.677 115.312 0.365 0.003 0.920 C4 C5 #7 H6 20 20 5 0 111.308 113.940 -2.632 0.087 0.564 C6 C5 #7 C7 20 20 4 0 117.503 115.312 2.191 0.095 0.920 C6 C5 #7 H6 20 20 5 0 111.000 113.940 -2.940 0.109 0.564 C7 C5 #7 H6 4 20 5 0 111.367 115.078 -3.711 0.181 0.584 C1 C6 #8 C3 3 20 20 0 105.900 118.273 -12.373 3.095 0.849 C1 C6 #8 C5 3 20 20 0 120.976 118.273 2.703 0.133 0.849 C1 C6 #8 H7 3 20 5 0 111.275 112.989 -1.714 0.041 0.624 C3 C6 #8 C5 20 20 20 4 88.802 90.294 -1.492 0.057 1.149 C3 C6 #8 H7 20 20 5 0 114.027 113.940 0.087 0.000 0.564 C5 C6 #8 H7 20 20 5 0 113.549 113.940 -0.391 0.002 0.564 C5 C7 #9 N1 20 4 42 0 178.126 180.000 -1.874 0.036 0.469 TOTAL ANGLE STRAIN ENERGY = 6.8589 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #1 O2 7 3 6 0 123.018 -1.407 0.000 0.001 0.578 O2 C1 #1 O1 6 3 7 0 123.018 -1.407 0.012 -0.021 0.494 O1 C1 #1 C6 7 3 20 0 128.237 -1.255 0.000 0.001 0.865 C6 C1 #1 O1 20 3 7 0 128.237 -1.255 0.010 0.006 -0.181 O2 C1 #1 C6 6 3 20 0 108.745 -4.836 0.012 -0.045 0.300 C6 C1 #1 O2 20 3 6 0 108.745 -4.836 0.010 -0.035 0.300 C1 O2 #3 C2 3 6 1 0 110.458 2.403 0.012 0.019 0.252 C2 O2 #3 C1 1 6 3 0 110.458 2.403 0.020 -0.019 -0.153 O2 C2 #4 C3 6 1 20 0 109.169 0.967 0.020 0.015 0.300 C3 C2 #4 O2 20 1 6 0 109.169 0.967 0.015 0.011 0.300 O2 C2 #4 H1 6 1 5 0 107.550 -1.027 0.020 -0.023 0.436 H1 C2 #4 O2 5 1 6 0 107.550 -1.027 0.002 0.000 0.013 O2 C2 #4 H2 6 1 5 0 108.892 0.315 0.020 0.007 0.436 H2 C2 #4 O2 5 1 6 0 108.892 0.315 0.001 0.000 0.013 C3 C2 #4 H1 20 1 5 0 111.144 0.144 0.015 0.002 0.327 H1 C2 #4 C3 5 1 20 0 111.144 0.144 0.002 0.000 0.069 C3 C2 #4 H2 20 1 5 0 111.677 0.677 0.015 0.008 0.327 H2 C2 #4 C3 5 1 20 0 111.677 0.677 0.001 0.000 0.069 H1 C2 #4 H2 5 1 5 0 108.296 -0.540 0.002 0.000 0.115 H2 C2 #4 H1 5 1 5 0 108.296 -0.540 0.001 0.000 0.115 C2 C3 #5 C4 1 20 20 0 117.438 4.125 0.015 0.028 0.179 C4 C3 #5 C2 20 20 1 0 117.438 4.125 0.021 0.001 0.004 C2 C3 #5 C6 1 20 20 0 101.966 -11.347 0.015 -0.077 0.179 C6 C3 #5 C2 20 20 1 0 101.966 -11.347 0.009 -0.001 0.004 C2 C3 #5 H3 1 20 5 0 115.766 1.709 0.015 0.019 0.290 H3 C3 #5 C2 5 20 1 0 115.766 1.709 0.002 0.001 0.098 C4 C3 #5 C6 20 20 20 4 88.269 -2.025 0.021 -0.030 0.283 C6 C3 #5 C4 20 20 20 4 88.269 -2.025 0.009 -0.014 0.283 C4 C3 #5 H3 20 20 5 0 114.149 0.209 0.021 0.001 0.079 H3 C3 #5 C4 5 20 20 0 114.149 0.209 0.002 0.000 0.101 C6 C3 #5 H3 20 20 5 0 115.326 1.386 0.009 0.003 0.079 H3 C3 #5 C6 5 20 20 0 115.326 1.386 0.002 0.001 0.101 C3 C4 #6 C5 20 20 20 4 88.276 -2.018 0.021 -0.030 0.283 C5 C4 #6 C3 20 20 20 4 88.276 -2.018 0.020 -0.028 0.283 C3 C4 #6 H4 20 20 5 0 114.895 0.955 0.021 0.004 0.079 H4 C4 #6 C3 5 20 20 0 114.895 0.955 0.001 0.000 0.101 C3 C4 #6 H5 20 20 5 0 114.347 0.407 0.021 0.002 0.079 H5 C4 #6 C3 5 20 20 0 114.347 0.407 0.004 0.000 0.101 C5 C4 #6 H4 20 20 5 0 114.905 0.965 0.020 0.004 0.079 H4 C4 #6 C5 5 20 20 0 114.905 0.965 0.001 0.000 0.101 C5 C4 #6 H5 20 20 5 0 115.145 1.205 0.020 0.005 0.079 H5 C4 #6 C5 5 20 20 0 115.145 1.205 0.004 0.001 0.101 H4 C4 #6 H5 5 20 5 0 108.397 -0.710 0.001 0.000 0.182 H5 C4 #6 H4 5 20 5 0 108.397 -0.710 0.004 -0.001 0.182 C4 C5 #7 C6 20 20 20 4 88.058 -2.236 0.020 -0.031 0.283 C6 C5 #7 C4 20 20 20 4 88.058 -2.236 0.017 -0.027 0.283 C4 C5 #7 C7 20 20 4 0 115.677 0.365 0.020 0.005 0.300 C7 C5 #7 C4 4 20 20 0 115.677 0.365 0.009 0.002 0.300 C4 C5 #7 H6 20 20 5 0 111.308 -2.632 0.020 -0.010 0.079 H6 C5 #7 C4 5 20 20 0 111.308 -2.632 0.006 -0.004 0.101 C6 C5 #7 C7 20 20 4 0 117.503 2.191 0.017 0.028 0.300 C7 C5 #7 C6 4 20 20 0 117.503 2.191 0.009 0.014 0.300 C6 C5 #7 H6 20 20 5 0 111.000 -2.940 0.017 -0.010 0.079 H6 C5 #7 C6 5 20 20 0 111.000 -2.940 0.006 -0.005 0.101 C7 C5 #7 H6 4 20 5 0 111.367 -3.711 0.009 -0.025 0.300 H6 C5 #7 C7 5 20 4 0 111.367 -3.711 0.006 -0.006 0.100 C1 C6 #8 C3 3 20 20 0 105.900 -12.373 0.010 -0.090 0.300 C3 C6 #8 C1 20 20 3 0 105.900 -12.373 0.009 -0.088 0.300 C1 C6 #8 C5 3 20 20 0 120.976 2.703 0.010 0.020 0.300 C5 C6 #8 C1 20 20 3 0 120.976 2.703 0.017 0.034 0.300 C1 C6 #8 H7 3 20 5 0 111.275 -1.714 0.010 0.002 -0.049 H7 C6 #8 C1 5 20 3 0 111.275 -1.714 0.004 -0.003 0.171 C3 C6 #8 C5 20 20 20 4 88.802 -1.492 0.009 -0.010 0.283 C5 C6 #8 C3 20 20 20 4 88.802 -1.492 0.017 -0.018 0.283 C3 C6 #8 H7 20 20 5 0 114.027 0.087 0.009 0.000 0.079 H7 C6 #8 C3 5 20 20 0 114.027 0.087 0.004 0.000 0.101 C5 C6 #8 H7 20 20 5 0 113.549 -0.391 0.017 -0.001 0.079 H7 C6 #8 C5 5 20 20 0 113.549 -0.391 0.004 0.000 0.101 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4103 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 C6 #8 7 3 6 20 0.212 0.000 0.141 O1 C1 C6 O2 #3 7 3 20 6 -0.226 0.000 0.141 O2 C1 C6 O1 #2 6 3 20 7 0.187 0.000 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0004 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 O2 #3 C2 #4 C3 3 6 1 20 5 -17.323 0.305 0.000 -0.200 0.400 C1 O2 #3 C2 #4 H1 3 6 1 5 0 103.373 -0.030 0.572 0.000 -0.304 C1 O2 #3 C2 #4 H2 3 6 1 5 0 -139.483 -0.163 0.572 0.000 -0.304 C1 C6 #8 C3 #5 C2 3 20 20 1 5 -15.031 0.201 0.000 0.000 0.236 C1 C6 #8 C3 #5 C4 3 20 20 20 0 102.669 0.000 0.000 0.000 0.000 C1 C6 #8 C3 #5 H3 3 20 20 5 0 -141.322 0.060 0.000 0.000 0.083 C1 C6 #8 C5 #7 C4 3 20 20 20 0 -88.571 0.000 0.000 0.000 0.000 C1 C6 #8 C5 #7 C7 3 20 20 4 0 29.536 0.102 0.000 0.000 0.200 C1 C6 #8 C5 #7 H6 3 20 20 5 0 159.315 0.022 0.000 0.000 0.083 O1 C1 #1 O2 #3 C2 7 3 6 1 0 -172.955 0.079 0.682 7.184 -0.935 O1 C1 #1 C6 #8 C3 7 3 20 20 0 -174.341 0.000 0.000 0.000 0.000 O1 C1 #1 C6 #8 C5 7 3 20 20 0 -75.966 0.000 0.000 0.000 0.000 O1 C1 #1 C6 #8 H7 7 3 20 5 0 61.240 0.000 0.000 0.000 -0.131 O2 C1 #1 C6 #8 C3 6 3 20 20 0 5.898 -0.293 0.000 0.000 -0.300 O2 C1 #1 C6 #8 C5 6 3 20 20 0 104.272 -0.252 0.000 0.000 -0.300 O2 C1 #1 C6 #8 H7 6 3 20 5 0 -118.521 -0.300 0.000 0.000 -0.300 O2 C2 #4 C3 #5 C4 6 1 20 20 0 -74.678 0.049 0.000 0.000 0.350 O2 C2 #4 C3 #5 C6 6 1 20 20 5 19.637 0.265 0.000 0.000 0.350 O2 C2 #4 C3 #5 H3 6 1 20 5 0 145.641 0.215 0.000 0.000 0.350 C2 O2 #3 C1 #1 C6 1 6 3 20 5 6.822 0.051 0.000 3.600 0.000 C2 C3 #5 C4 #6 C5 1 20 20 20 0 121.849 0.079 -0.063 -0.064 0.140 C2 C3 #5 C4 #6 H4 1 20 20 5 0 -121.376 0.422 0.067 0.081 0.347 C2 C3 #5 C4 #6 H5 1 20 20 5 0 4.915 0.409 0.067 0.081 0.347 C2 C3 #5 C6 #8 C5 1 20 20 20 0 -136.990 0.076 -0.063 -0.064 0.140 C2 C3 #5 C6 #8 H7 1 20 20 5 0 107.657 0.409 0.067 0.081 0.347 C3 C4 #6 C5 #7 C6 20 20 20 20 4 -19.165 0.000 0.000 0.000 0.000 C3 C4 #6 C5 #7 C7 20 20 20 4 0 -138.926 0.155 0.000 0.000 0.200 C3 C4 #6 C5 #7 H6 20 20 20 5 0 92.653 0.148 -0.057 0.000 0.307 C3 C6 #8 C5 #7 C4 20 20 20 20 4 19.310 0.000 0.000 0.000 0.000 C3 C6 #8 C5 #7 C7 20 20 20 4 0 137.418 0.161 0.000 0.000 0.200 C3 C6 #8 C5 #7 H6 20 20 20 5 0 -92.803 0.149 -0.057 0.000 0.307 C4 C3 #5 C2 #4 H1 20 20 1 5 0 166.850 0.041 0.000 0.000 0.361 C4 C3 #5 C2 #4 H2 20 20 1 5 0 45.790 0.048 0.000 0.000 0.361 C4 C3 #5 C6 #8 C5 20 20 20 20 4 -19.290 0.000 0.000 0.000 0.000 C4 C3 #5 C6 #8 H7 20 20 20 5 0 -134.644 0.256 -0.057 0.000 0.307 C4 C5 #7 C6 #8 H7 20 20 20 5 0 135.104 0.253 -0.057 0.000 0.307 C5 C4 #6 C3 #5 C6 20 20 20 20 4 19.256 0.000 0.000 0.000 0.000 C5 C4 #6 C3 #5 H3 20 20 20 5 0 -97.838 0.190 -0.057 0.000 0.307 C5 C6 #8 C3 #5 H3 20 20 20 5 0 96.719 0.181 -0.057 0.000 0.307 C6 C3 #5 C2 #4 H1 20 20 1 5 0 -98.835 0.261 0.000 0.000 0.361 C6 C3 #5 C2 #4 H2 20 20 1 5 0 140.105 0.270 0.000 0.000 0.361 C6 C3 #5 C4 #6 H4 20 20 20 5 0 136.031 0.248 -0.057 0.000 0.307 C6 C3 #5 C4 #6 H5 20 20 20 5 0 -97.678 0.189 -0.057 0.000 0.307 C6 C5 #7 C4 #6 H4 20 20 20 5 0 -135.930 0.249 -0.057 0.000 0.307 C6 C5 #7 C4 #6 H5 20 20 20 5 0 97.034 0.184 -0.057 0.000 0.307 C7 C5 #7 C4 #6 H4 4 20 20 5 0 104.308 0.168 0.000 0.000 0.200 C7 C5 #7 C4 #6 H5 4 20 20 5 0 -22.727 0.137 0.000 0.000 0.200 C7 C5 #7 C6 #8 H7 4 20 20 5 0 -106.789 0.177 0.000 0.000 0.200 H1 C2 #4 C3 #5 H3 5 1 20 5 0 27.169 0.197 0.000 0.000 0.344 H2 C2 #4 C3 #5 H3 5 1 20 5 0 -93.891 0.207 0.000 0.000 0.344 H3 C3 #5 C4 #6 H4 5 20 20 5 0 18.937 0.328 0.000 0.000 0.424 H3 C3 #5 C4 #6 H5 5 20 20 5 0 145.227 0.264 0.000 0.000 0.424 H3 C3 #5 C6 #8 H7 5 20 20 5 0 -18.635 0.331 0.000 0.000 0.424 H4 C4 #6 C5 #7 H6 5 20 20 5 0 -24.113 0.276 0.000 0.000 0.424 H5 C4 #6 C5 #7 H6 5 20 20 5 0 -151.148 0.199 0.000 0.000 0.424 H6 C5 #7 C6 #8 H7 5 20 20 5 0 22.990 0.288 0.000 0.000 0.424 TOTAL TORSION STRAIN ENERGY = 7.2613 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -21.992 4.286 15.517 -11.231 -26.278 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #2 3.469 -0.045 0.175 -0.220 -11.294 3.747 0.067 C3 #5 O1 #2 3.647 -0.065 0.094 -0.159 0.000 3.747 0.067 C4 #6 C1 #1 3.039 0.773 1.527 -0.754 0.000 3.961 0.068 C4 #6 O1 #2 4.055 -0.055 0.024 -0.079 0.000 3.747 0.067 C4 #6 O2 #3 3.171 0.143 0.561 -0.419 0.000 3.771 0.068 C5 #7 O1 #2 3.406 -0.029 0.219 -0.248 -7.435 3.747 0.067 C5 #7 O2 #3 3.458 -0.038 0.201 -0.239 -5.525 3.771 0.068 C5 #7 C2 #4 3.353 0.100 0.485 -0.386 3.709 3.938 0.068 C7 #9 C1 #1 3.075 0.960 1.790 -0.830 19.993 4.073 0.067 C7 #9 O1 #2 3.350 0.061 0.387 -0.326 -20.935 3.889 0.062 C7 #9 O2 #3 4.000 -0.062 0.047 -0.109 -13.261 3.909 0.064 C7 #9 C2 #4 4.309 -0.059 0.030 -0.089 8.023 4.053 0.067 C7 #9 C3 #5 3.412 0.137 0.547 -0.410 0.000 4.053 0.067 N1 #10 C1 #1 3.804 -0.067 0.108 -0.175 -32.014 3.938 0.070 N1 #10 O1 #2 3.766 -0.069 0.059 -0.128 27.630 3.717 0.070 N1 #10 C3 #5 4.508 -0.044 0.011 -0.055 0.000 3.914 0.070 N1 #10 C4 #6 3.552 -0.028 0.235 -0.263 0.000 3.914 0.070 N1 #10 C6 #8 3.602 -0.042 0.198 -0.240 -2.014 3.914 0.070 H1 #11 C1 #1 2.898 0.172 0.410 -0.238 0.000 3.633 0.027 H1 #11 C4 #6 3.544 -0.028 0.034 -0.062 0.000 3.599 0.028 H1 #11 C6 #8 2.959 0.100 0.300 -0.200 0.000 3.599 0.028 H2 #12 C1 #1 3.144 0.022 0.163 -0.141 0.000 3.633 0.027 H2 #12 C4 #6 2.814 0.241 0.518 -0.277 0.000 3.599 0.028 H2 #12 C6 #8 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028 H3 #13 C1 #1 3.368 -0.019 0.071 -0.090 0.000 3.633 0.027 H3 #13 O2 #3 3.334 -0.035 0.034 -0.069 0.000 3.325 0.035 H3 #13 C5 #7 2.757 0.327 0.643 -0.316 0.000 3.599 0.028 H3 #13 H1 #11 2.436 0.080 0.236 -0.156 0.000 2.970 0.022 H3 #13 H2 #12 2.810 -0.019 0.043 -0.062 0.000 2.970 0.022 H4 #14 C2 #4 3.395 -0.024 0.059 -0.082 0.000 3.599 0.028 H4 #14 C6 #8 3.063 0.042 0.202 -0.160 0.000 3.599 0.028 H4 #14 C7 #9 3.202 0.038 0.181 -0.143 0.000 3.763 0.025 H4 #14 H3 #13 2.477 0.056 0.196 -0.140 0.000 2.970 0.022 H5 #15 C1 #1 3.122 0.030 0.177 -0.147 0.000 3.633 0.027 H5 #15 O2 #3 3.021 -0.015 0.117 -0.132 0.000 3.325 0.035 H5 #15 C2 #4 2.723 0.388 0.729 -0.341 0.000 3.599 0.028 H5 #15 C6 #8 2.753 0.335 0.653 -0.319 0.000 3.599 0.028 H5 #15 C7 #9 2.693 0.692 1.128 -0.436 0.000 3.763 0.025 H5 #15 N1 #10 3.467 -0.029 0.042 -0.071 0.000 3.563 0.030 H5 #15 H2 #12 2.614 0.006 0.105 -0.099 0.000 2.970 0.022 H5 #15 H3 #13 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022 H6 #16 C1 #1 3.575 -0.027 0.034 -0.061 0.000 3.633 0.027 H6 #16 C3 #5 2.682 0.476 0.853 -0.377 0.000 3.599 0.028 H6 #16 N1 #10 3.168 0.000 0.128 -0.128 0.000 3.563 0.030 H6 #16 H3 #13 2.876 -0.021 0.032 -0.053 0.000 2.970 0.022 H6 #16 H4 #14 2.443 0.076 0.229 -0.154 0.000 2.970 0.022 H6 #16 H5 #15 3.104 -0.020 0.012 -0.032 0.000 2.970 0.022 H7 #17 O1 #2 2.877 0.013 0.183 -0.170 0.000 3.280 0.036 H7 #17 O2 #3 3.104 -0.027 0.084 -0.111 0.000 3.325 0.035 H7 #17 C2 #4 3.064 0.041 0.201 -0.160 0.000 3.599 0.028 H7 #17 C4 #6 3.052 0.047 0.211 -0.164 0.000 3.599 0.028 H7 #17 C7 #9 3.226 0.029 0.166 -0.137 0.000 3.763 0.025 H7 #17 H3 #13 2.471 0.059 0.201 -0.142 0.000 2.970 0.022 H7 #17 H6 #16 2.409 0.100 0.268 -0.168 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1H-INDOLE-3-CARBOXALDEHYDE 981051407 New Structure Name/Conformational Index: COMWOQ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL C2 #2 C5A C3 #3 C5B C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 C5A C9 #9 C5B C10 #10 C=OR O11 #11 O=CR H12 #12 HPYL H13 #13 HC H14 #14 HC H15 #15 HC H16 #16 HC H17 #17 HC H18 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 C2 #2 63 C3 #3 64 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 63 C9 #9 64 C10 #10 3 O11 #11 7 H12 #12 23 H13 #13 5 H14 #14 5 H15 #15 5 H16 #16 5 H17 #17 5 H18 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 O11 #11 0.000 H12 #12 0.000 H13 #13 0.000 H14 #14 0.000 H15 #15 0.000 H16 #16 0.000 H17 #17 0.000 H18 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.033 C2 #2 -0.302 C3 #3 -0.086 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.152 C9 #9 0.000 C10 #10 0.596 O11 #11 -0.570 H12 #12 0.270 H13 #13 0.150 H14 #14 0.150 H15 #15 0.150 H16 #16 0.150 H17 #17 0.150 H18 #18 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 31.05100 Bond Stretching 1.86600 Angle Bending 1.58354 Out-of-Plane Bending 0.00000 Stretch-Bend -0.79049 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 28.14587 vdW Attraction -14.53802 Net vdW 13.60786 Electrostatic 14.78410 RMS gradient = 2.68E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 39 63 0 1.370 1.364 0.006 0.016 6.301 N1 #1 C8 #8 39 63 0 1.375 1.364 0.011 0.053 6.301 N1 #1 H12 #12 39 23 0 1.011 1.012 -0.001 0.001 7.112 C2 #2 C3 #3 63 64 0 1.383 1.377 0.006 0.020 7.118 C2 #2 H13 #13 63 5 0 1.082 1.080 0.002 0.002 5.531 C3 #3 C9 #9 64 64 0 1.431 1.418 0.013 0.052 4.313 C3 #3 C10 #10 64 3 1 1.451 1.431 0.020 0.151 5.288 C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.247 5.573 C4 #4 C9 #9 37 64 0 1.411 1.379 0.032 0.422 6.161 C4 #4 H14 #14 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #5 C6 #6 37 37 0 1.392 1.374 0.018 0.130 5.573 C5 #5 H15 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #6 C7 #7 37 37 0 1.398 1.374 0.024 0.217 5.573 C6 #6 H16 #16 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #7 C8 #8 37 63 0 1.400 1.372 0.028 0.333 6.095 C7 #7 H17 #17 37 5 0 1.085 1.084 0.001 0.000 5.306 C8 #8 C9 #9 63 64 0 1.396 1.377 0.019 0.181 7.118 C10 #10 O11 #11 3 7 0 1.227 1.222 0.005 0.026 12.950 C10 #10 H18 #18 3 5 0 1.103 1.101 0.002 0.002 4.650 TOTAL BOND STRAIN ENERGY = 1.8660 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 63 39 63 0 110.247 109.599 0.648 0.011 1.152 C2 N1 #1 H12 63 39 23 0 125.405 127.770 -2.365 0.069 0.551 C8 N1 #1 H12 63 39 23 0 124.347 127.770 -3.423 0.145 0.551 N1 C2 #2 C3 39 63 64 0 108.245 107.255 0.990 0.017 0.813 N1 C2 #2 H13 39 63 5 0 120.324 121.127 -0.803 0.009 0.617 C3 C2 #2 H13 64 63 5 0 131.430 131.721 -0.291 0.001 0.577 C2 C3 #3 C9 63 64 64 0 106.927 108.239 -1.312 0.033 0.866 C2 C3 #3 C10 63 64 3 1 124.612 124.890 -0.278 0.001 0.828 C9 C3 #3 C10 64 64 3 1 128.460 128.286 0.174 0.001 0.774 C5 C4 #4 C9 37 37 64 0 119.642 112.567 7.075 0.441 0.423 C5 C4 #4 H14 37 37 5 0 120.078 120.571 -0.493 0.003 0.563 C9 C4 #4 H14 64 37 5 0 120.280 121.446 -1.166 0.016 0.523 C4 C5 #5 C6 37 37 37 0 120.607 119.977 0.630 0.006 0.669 C4 C5 #5 H15 37 37 5 0 119.449 120.571 -1.122 0.016 0.563 C6 C5 #5 H15 37 37 5 0 119.944 120.571 -0.627 0.005 0.563 C5 C6 #6 C7 37 37 37 0 120.990 119.977 1.013 0.015 0.669 C5 C6 #6 H16 37 37 5 0 119.520 120.571 -1.051 0.014 0.563 C7 C6 #6 H16 37 37 5 0 119.490 120.571 -1.081 0.015 0.563 C6 C7 #7 C8 37 37 63 0 117.650 111.243 6.407 0.411 0.478 C6 C7 #7 H17 37 37 5 0 120.718 120.571 0.147 0.000 0.563 C8 C7 #7 H17 63 37 5 0 121.632 121.238 0.394 0.002 0.702 N1 C8 #8 C7 39 63 37 0 130.029 132.046 -2.017 0.091 1.011 N1 C8 #8 C9 39 63 64 0 107.163 107.255 -0.092 0.000 0.813 C7 C8 #8 C9 37 63 64 0 122.809 122.881 -0.072 0.000 0.679 C3 C9 #9 C4 64 64 37 0 134.281 136.087 -1.806 0.062 0.854 C3 C9 #9 C8 64 64 63 0 107.417 108.239 -0.822 0.013 0.866 C4 C9 #9 C8 37 64 63 0 118.302 117.966 0.336 0.002 0.906 C3 C10 #10 O11 64 3 7 1 124.451 124.133 0.318 0.002 1.071 C3 C10 #10 H18 64 3 5 1 115.184 117.000 -1.816 0.041 0.566 O11 C10 #10 H18 7 3 5 0 120.365 123.439 -3.074 0.142 0.670 TOTAL ANGLE STRAIN ENERGY = 1.5835 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 63 39 63 0 110.247 0.648 0.006 0.005 0.469 C8 N1 #1 C2 63 39 63 0 110.247 0.648 0.011 0.008 0.469 C2 N1 #1 H12 63 39 23 0 125.405 -2.365 0.006 -0.015 0.422 H12 N1 #1 C2 23 39 63 0 125.405 -2.365 -0.001 -0.001 -0.131 C8 N1 #1 H12 63 39 23 0 124.347 -3.423 0.011 -0.040 0.422 H12 N1 #1 C8 23 39 63 0 124.347 -3.423 -0.001 -0.001 -0.131 N1 C2 #2 C3 39 63 64 0 108.245 0.990 0.006 0.006 0.422 C3 C2 #2 N1 64 63 39 0 108.245 0.990 0.006 0.006 0.409 N1 C2 #2 H13 39 63 5 0 120.324 -0.803 0.006 -0.008 0.654 H13 C2 #2 N1 5 63 39 0 120.324 -0.803 0.002 0.000 0.009 C3 C2 #2 H13 64 63 5 0 131.430 -0.291 0.006 -0.002 0.370 H13 C2 #2 C3 5 63 64 0 131.430 -0.291 0.002 0.000 0.055 C2 C3 #3 C9 63 64 64 0 106.927 -1.312 0.006 -0.004 0.206 C9 C3 #3 C2 64 64 63 0 106.927 -1.312 0.013 -0.001 0.030 C2 C3 #3 C10 63 64 3 1 124.612 -0.278 0.006 -0.001 0.300 C10 C3 #3 C2 3 64 63 1 124.612 -0.278 0.020 -0.004 0.300 C9 C3 #3 C10 64 64 3 1 128.460 0.174 0.013 0.002 0.300 C10 C3 #3 C9 3 64 64 1 128.460 0.174 0.020 0.003 0.300 C5 C4 #4 C9 37 37 64 0 119.642 7.075 0.025 -0.104 -0.229 C9 C4 #4 C5 64 37 37 0 119.642 7.075 0.032 -0.130 -0.229 C5 C4 #4 H14 37 37 5 0 120.078 -0.493 0.025 -0.008 0.250 H14 C4 #4 C5 5 37 37 0 120.078 -0.493 0.003 -0.001 0.279 C9 C4 #4 H14 64 37 5 0 120.280 -1.166 0.032 -0.034 0.364 H14 C4 #4 C9 5 37 64 0 120.280 -1.166 0.003 -0.002 0.167 C4 C5 #5 C6 37 37 37 0 120.607 0.630 0.025 -0.017 -0.411 C6 C5 #5 C4 37 37 37 0 120.607 0.630 0.018 -0.012 -0.411 C4 C5 #5 H15 37 37 5 0 119.449 -1.122 0.025 -0.018 0.250 H15 C5 #5 C4 5 37 37 0 119.449 -1.122 0.003 -0.002 0.279 C6 C5 #5 H15 37 37 5 0 119.944 -0.627 0.018 -0.007 0.250 H15 C5 #5 C6 5 37 37 0 119.944 -0.627 0.003 -0.001 0.279 C5 C6 #6 C7 37 37 37 0 120.990 1.013 0.018 -0.019 -0.411 C7 C6 #6 C5 37 37 37 0 120.990 1.013 0.024 -0.025 -0.411 C5 C6 #6 H16 37 37 5 0 119.520 -1.051 0.018 -0.012 0.250 H16 C6 #6 C5 5 37 37 0 119.520 -1.051 0.004 -0.003 0.279 C7 C6 #6 H16 37 37 5 0 119.490 -1.081 0.024 -0.016 0.250 H16 C6 #6 C7 5 37 37 0 119.490 -1.081 0.004 -0.003 0.279 C6 C7 #7 C8 37 37 63 0 117.650 6.407 0.024 -0.066 -0.173 C8 C7 #7 C6 63 37 37 0 117.650 6.407 0.028 -0.098 -0.215 C6 C7 #7 H17 37 37 5 0 120.718 0.147 0.024 0.002 0.250 H17 C7 #7 C6 5 37 37 0 120.718 0.147 0.001 0.000 0.279 C8 C7 #7 H17 63 37 5 0 121.632 0.394 0.028 0.012 0.434 H17 C7 #7 C8 5 37 63 0 121.632 0.394 0.001 0.000 0.216 N1 C8 #8 C7 39 63 37 0 130.029 -2.017 0.011 -0.029 0.523 C7 C8 #8 N1 37 63 39 0 130.029 -2.017 0.028 -0.026 0.178 N1 C8 #8 C9 39 63 64 0 107.163 -0.092 0.011 -0.001 0.422 C9 C8 #8 N1 64 63 39 0 107.163 -0.092 0.019 -0.002 0.409 C7 C8 #8 C9 37 63 64 0 122.809 -0.072 0.028 0.000 -0.045 C9 C8 #8 C7 64 63 37 0 122.809 -0.072 0.019 -0.002 0.497 C3 C9 #9 C4 64 64 37 0 134.281 -1.806 0.013 -0.023 0.377 C4 C9 #9 C3 37 64 64 0 134.281 -1.806 0.032 -0.040 0.277 C3 C9 #9 C8 64 64 63 0 107.417 -0.822 0.013 -0.001 0.030 C8 C9 #9 C3 63 64 64 0 107.417 -0.822 0.019 -0.008 0.206 C4 C9 #9 C8 37 64 63 0 118.302 0.336 0.032 0.002 0.059 C8 C9 #9 C4 63 64 37 0 118.302 0.336 0.019 0.005 0.299 C3 C10 #10 O11 64 3 7 2 124.451 0.318 0.020 0.005 0.300 O11 C10 #10 C3 7 3 64 2 124.451 0.318 0.005 0.001 0.300 C3 C10 #10 H18 64 3 5 2 115.184 -1.816 0.020 -0.028 0.300 H18 C10 #10 C3 5 3 64 2 115.184 -1.816 0.002 -0.001 0.100 O11 C10 #10 H18 7 3 5 0 120.365 -3.074 0.005 -0.033 0.805 H18 C10 #10 O11 5 3 7 0 120.365 -3.074 0.002 -0.001 0.032 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7905 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C8 H12 #12 63 39 63 23 0.000 0.000 -0.014 C2 N1 H12 C8 #8 63 39 23 63 0.000 0.000 -0.014 C8 N1 H12 C2 #2 63 39 23 63 0.000 0.000 -0.014 N1 C2 C3 H13 #13 39 63 64 5 0.000 0.000 0.019 N1 C2 H13 C3 #3 39 63 5 64 0.000 0.000 0.019 C3 C2 H13 N1 #1 64 63 5 39 0.000 0.000 0.019 C2 C3 C9 C10 #10 63 64 64 3 0.000 0.000 0.040 C2 C3 C10 C9 #9 63 64 3 64 0.000 0.000 0.040 C9 C3 C10 C2 #2 64 64 3 63 0.000 0.000 0.040 C5 C4 C9 H14 #14 37 37 64 5 0.000 0.000 0.012 C5 C4 H14 C9 #9 37 37 5 64 0.000 0.000 0.012 C9 C4 H14 C5 #5 64 37 5 37 0.000 0.000 0.012 C4 C5 C6 H15 #15 37 37 37 5 0.000 0.000 0.015 C4 C5 H15 C6 #6 37 37 5 37 0.000 0.000 0.015 C6 C5 H15 C4 #4 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H16 #16 37 37 37 5 0.000 0.000 0.015 C5 C6 H16 C7 #7 37 37 5 37 0.000 0.000 0.015 C7 C6 H16 C5 #5 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H17 #17 37 37 63 5 0.000 0.000 0.008 C6 C7 H17 C8 #8 37 37 5 63 0.000 0.000 0.008 C8 C7 H17 C6 #6 63 37 5 37 0.000 0.000 0.008 N1 C8 C7 C9 #9 39 63 37 64 0.000 0.000 0.010 N1 C8 C9 C7 #7 39 63 64 37 0.000 0.000 0.010 C7 C8 C9 N1 #1 37 63 64 39 0.000 0.000 0.010 C3 C9 C4 C8 #8 64 64 37 63 0.000 0.000 -0.011 C3 C9 C8 C4 #4 64 64 63 37 0.000 0.000 -0.011 C4 C9 C8 C3 #3 37 64 63 64 0.000 0.000 -0.011 C3 C10 O11 H18 #18 64 3 7 5 0.000 0.000 0.113 C3 C10 H18 O11 #11 64 3 5 7 0.000 0.000 0.113 O11 C10 H18 C3 #3 7 3 5 64 0.000 0.000 0.113 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 C9 39 63 64 64 0 0.000 0.000 0.000 7.000 0.000 N1 C2 #2 C3 #3 C10 39 63 64 3 0 -179.996 0.000 0.000 7.000 0.000 N1 C8 #8 C7 #7 C6 39 63 37 37 0 -179.997 0.000 0.000 7.000 0.000 N1 C8 #8 C7 #7 H17 39 63 37 5 0 0.002 0.000 0.000 7.000 0.000 N1 C8 #8 C9 #9 C3 39 63 64 64 0 -0.001 0.000 0.000 7.000 0.000 N1 C8 #8 C9 #9 C4 39 63 64 37 0 179.997 0.000 0.000 7.000 0.000 C2 N1 #1 C8 #8 C7 63 39 63 37 0 -179.999 0.000 0.000 4.000 0.000 C2 N1 #1 C8 #8 C9 63 39 63 64 0 0.000 0.000 0.000 4.000 0.000 C2 C3 #3 C9 #9 C4 63 64 64 37 0 -179.996 0.000 0.000 7.000 0.000 C2 C3 #3 C9 #9 C8 63 64 64 63 0 0.001 0.000 0.000 7.000 0.000 C2 C3 #3 C10 #10 O11 63 64 3 7 1 179.998 0.000 0.000 2.500 0.000 C2 C3 #3 C10 #10 H18 63 64 3 5 1 -0.007 0.000 0.000 2.500 0.000 C3 C2 #2 N1 #1 C8 64 63 39 63 0 0.000 0.000 0.000 4.000 0.000 C3 C2 #2 N1 #1 H12 64 63 39 23 0 -179.992 0.000 0.000 4.000 0.000 C3 C9 #9 C4 #4 C5 64 64 37 37 0 -179.999 0.000 0.000 7.000 0.000 C3 C9 #9 C4 #4 H14 64 64 37 5 0 -0.003 0.000 0.000 7.000 0.000 C3 C9 #9 C8 #8 C7 64 64 63 37 0 179.999 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 C7 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H16 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C4 C9 #9 C3 #3 C10 37 64 64 3 0 -0.001 0.000 0.000 7.000 0.000 C4 C9 #9 C8 #8 C7 37 64 63 37 0 -0.004 0.000 0.000 7.000 0.000 C5 C4 #4 C9 #9 C8 37 37 64 63 0 0.005 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 63 0 -0.005 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H17 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 C9 37 37 37 64 0 -0.006 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 H14 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 63 64 0 0.004 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 H15 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C7 C8 #8 N1 #1 H12 37 63 39 23 0 -0.006 0.000 0.000 4.000 0.000 C8 N1 #1 C2 #2 H13 63 39 63 5 0 179.999 0.000 0.000 4.000 0.000 C8 C7 #7 C6 #6 H16 63 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C8 C9 #9 C3 #3 C10 63 64 64 3 0 179.996 0.000 0.000 7.000 0.000 C8 C9 #9 C4 #4 H14 63 64 37 5 0 -180.000 0.000 0.000 7.000 0.000 C9 C3 #3 C2 #2 H13 64 64 63 5 0 -179.999 0.000 0.000 7.000 0.000 C9 C3 #3 C10 #10 O11 64 64 3 7 1 0.003 0.000 0.000 2.500 0.000 C9 C3 #3 C10 #10 H18 64 64 3 5 1 179.998 0.000 0.000 2.500 0.000 C9 C4 #4 C5 #5 H15 64 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C9 C8 #8 N1 #1 H12 64 63 39 23 0 179.993 0.000 0.000 4.000 0.000 C9 C8 #8 C7 #7 H17 64 63 37 5 0 -179.997 0.000 0.000 7.000 0.000 C10 C3 #3 C2 #2 H13 3 64 63 5 0 0.006 0.000 0.000 7.000 0.000 H12 N1 #1 C2 #2 H13 23 39 63 5 0 0.007 0.000 0.000 4.000 0.000 H14 C4 #4 C5 #5 H15 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 H15 C5 #5 C6 #6 H16 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H16 C6 #6 C7 #7 H17 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 28.392 13.608 28.146 -14.538 14.784 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 3.555 0.048 0.394 -0.346 -0.344 4.095 0.069 C4 #4 C2 #2 3.659 0.035 0.364 -0.329 3.037 4.193 0.068 C5 #5 N1 #1 4.122 -0.069 0.063 -0.132 -0.396 4.095 0.069 C5 #5 C2 #2 4.619 -0.053 0.019 -0.072 3.218 4.193 0.068 C5 #5 C3 #3 3.827 -0.033 0.213 -0.246 0.829 4.193 0.068 C6 #6 N1 #1 3.722 -0.029 0.227 -0.257 -0.329 4.095 0.069 C6 #6 C2 #2 4.601 -0.053 0.020 -0.074 3.230 4.193 0.068 C6 #6 C3 #3 4.209 -0.068 0.065 -0.132 1.006 4.193 0.068 C7 #7 C2 #2 3.622 0.060 0.411 -0.352 3.068 4.193 0.068 C7 #7 C3 #3 3.625 0.058 0.408 -0.350 0.874 4.193 0.068 C7 #7 C4 #4 2.825 3.569 5.300 -1.732 1.949 4.193 0.068 C8 #8 C5 #5 2.765 4.389 6.372 -1.982 2.012 4.193 0.068 C9 #9 C6 #6 2.806 3.805 5.610 -1.804 0.000 4.193 0.068 C10 #10 N1 #1 3.630 -0.033 0.224 -0.256 1.339 3.984 0.070 C10 #10 C4 #4 3.321 0.311 0.832 -0.522 -6.604 4.095 0.067 C10 #10 C5 #5 4.697 -0.043 0.011 -0.054 -6.253 4.095 0.067 C10 #10 C8 #8 3.697 -0.021 0.240 -0.261 -6.006 4.095 0.067 O11 #11 C2 #2 3.636 -0.043 0.155 -0.198 11.617 3.916 0.061 O11 #11 C4 #4 3.231 0.200 0.625 -0.424 8.653 3.916 0.061 O11 #11 C8 #8 4.357 -0.045 0.015 -0.060 6.512 3.916 0.061 O11 #11 C9 #9 3.038 0.592 1.223 -0.631 0.000 3.916 0.061 H12 #12 C3 #3 3.206 -0.026 0.067 -0.092 -1.776 3.403 0.031 H12 #12 C7 #7 2.856 0.070 0.265 -0.196 -3.471 3.403 0.031 H12 #12 C9 #9 3.203 -0.026 0.067 -0.093 0.000 3.403 0.031 H13 #13 C8 #8 3.266 0.025 0.155 -0.130 -1.708 3.793 0.025 H13 #13 C9 #9 3.329 0.008 0.123 -0.115 0.000 3.793 0.025 H13 #13 C10 #10 2.949 0.126 0.339 -0.213 7.425 3.633 0.027 H13 #13 H12 #12 2.504 -0.004 0.082 -0.086 3.949 2.792 0.021 H14 #14 C3 #3 2.960 0.219 0.465 -0.246 -1.068 3.793 0.025 H14 #14 C6 #6 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025 H14 #14 C7 #7 3.912 -0.024 0.017 -0.040 -1.886 3.793 0.025 H14 #14 C8 #8 3.402 -0.005 0.095 -0.100 -1.641 3.793 0.025 H14 #14 C10 #10 3.167 0.016 0.150 -0.134 9.230 3.633 0.027 H14 #14 O11 #11 2.681 0.145 0.413 -0.268 -10.398 3.280 0.036 H15 #15 C7 #7 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H15 #15 C8 #8 3.852 -0.024 0.020 -0.044 -1.935 3.793 0.025 H15 #15 C9 #9 3.413 -0.006 0.092 -0.098 0.000 3.793 0.025 H15 #15 H14 #14 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H16 #16 C4 #4 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H16 #16 C8 #8 3.385 -0.002 0.101 -0.103 -1.649 3.793 0.025 H16 #16 C9 #9 3.894 -0.024 0.018 -0.041 0.000 3.793 0.025 H16 #16 H15 #15 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H17 #17 N1 #1 2.857 0.225 0.495 -0.270 0.427 3.633 0.028 H17 #17 C4 #4 3.910 -0.024 0.017 -0.040 -1.887 3.793 0.025 H17 #17 C5 #5 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025 H17 #17 C9 #9 3.439 -0.010 0.083 -0.093 0.000 3.793 0.025 H17 #17 H12 #12 2.807 -0.021 0.020 -0.041 4.707 2.792 0.021 H17 #17 H16 #16 2.488 0.050 0.187 -0.137 2.208 2.970 0.022 H18 #18 C2 #2 2.710 0.692 1.123 -0.431 -1.633 3.793 0.025 H18 #18 C9 #9 3.520 -0.017 0.063 -0.080 0.000 3.793 0.025 H18 #18 H13 #13 2.720 -0.012 0.065 -0.077 1.079 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N-DIMETHYL-1H-INDOLE-3-METHANAMINE GRAMINE 981051408 New Structure Name/Conformational Index: COMWUW RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N11 #2 NR C2 #3 C5A C3 #4 C5B C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB C8 #9 C5A C9 #10 C5B C10 #11 CR C12 #12 CR C13 #13 CR H14 #14 HPYL H15 #15 HC H16 #16 HC H17 #17 HC H18 #18 HC H19 #19 HC H20 #20 HC H21 #21 HC H22 #22 HC H23 #23 HC H24 #24 HC H25 #25 HC H26 #26 HC H27 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N11 #2 8 C2 #3 63 C3 #4 64 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 C8 #9 63 C9 #10 64 C10 #11 1 C12 #12 1 C13 #13 1 H14 #14 23 H15 #15 5 H16 #16 5 H17 #17 5 H18 #18 5 H19 #19 5 H20 #20 5 H21 #21 5 H22 #22 5 H23 #23 5 H24 #24 5 H25 #25 5 H26 #26 5 H27 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N11 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C12 #12 0.000 C13 #13 0.000 H14 #14 0.000 H15 #15 0.000 H16 #16 0.000 H17 #17 0.000 H18 #18 0.000 H19 #19 0.000 H20 #20 0.000 H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000 H25 #25 0.000 H26 #26 0.000 H27 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.033 N11 #2 -0.810 C2 #3 -0.302 C3 #4 -0.181 C4 #5 -0.150 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C8 #9 -0.152 C9 #10 0.000 C10 #11 0.451 C12 #12 0.270 C13 #13 0.270 H14 #14 0.270 H15 #15 0.150 H16 #16 0.150 H17 #17 0.150 H18 #18 0.150 H19 #19 0.150 H20 #20 0.000 H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000 H25 #25 0.000 H26 #26 0.000 H27 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 23.74583 Bond Stretching 2.28980 Angle Bending 3.14921 Out-of-Plane Bending 0.00418 Stretch-Bend -0.45809 Bond Torsion Rotatable Bonds 0.00484 Ring Bonds 0.02105 Total Torsion 0.02589 Nonbonded vdW Repulsion 44.86318 vdW Attraction -24.48029 Net vdW 20.38289 Electrostatic -1.64806 RMS gradient = 2.79E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #3 39 63 0 1.369 1.364 0.005 0.009 6.301 N1 #1 C8 #9 39 63 0 1.375 1.364 0.011 0.050 6.301 N1 #1 H14 #14 39 23 0 1.010 1.012 -0.002 0.002 7.112 N11 #2 C10 #11 8 1 0 1.473 1.451 0.022 0.165 5.084 N11 #2 C12 #12 8 1 0 1.463 1.451 0.012 0.053 5.084 N11 #2 C13 #13 8 1 0 1.465 1.451 0.014 0.066 5.084 C2 #3 C3 #4 63 64 0 1.384 1.377 0.007 0.024 7.118 C2 #3 H15 #15 63 5 0 1.082 1.080 0.002 0.001 5.531 C3 #4 C9 #10 64 64 0 1.435 1.418 0.017 0.083 4.313 C3 #4 C10 #11 64 1 0 1.500 1.469 0.031 0.289 4.518 C4 #5 C5 #6 37 37 0 1.399 1.374 0.025 0.247 5.573 C4 #5 C9 #10 37 64 0 1.410 1.379 0.031 0.404 6.161 C4 #5 H16 #16 37 5 0 1.086 1.084 0.002 0.002 5.306 C5 #6 C6 #7 37 37 0 1.393 1.374 0.019 0.135 5.573 C5 #6 H17 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #7 C7 #8 37 37 0 1.398 1.374 0.024 0.223 5.573 C6 #7 H18 #18 37 5 0 1.087 1.084 0.003 0.005 5.306 C7 #8 C8 #9 37 63 0 1.400 1.372 0.028 0.332 6.095 C7 #8 H19 #19 37 5 0 1.085 1.084 0.001 0.000 5.306 C8 #9 C9 #10 63 64 0 1.395 1.377 0.018 0.162 7.118 C10 #11 H20 #20 1 5 0 1.098 1.093 0.005 0.010 4.766 C10 #11 H21 #21 1 5 0 1.098 1.093 0.005 0.009 4.766 C12 #12 H25 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #12 H26 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #12 H27 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C13 #13 H22 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #13 H23 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C13 #13 H24 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 2.2898 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 63 39 63 0 110.339 109.599 0.740 0.014 1.152 C2 N1 #1 H14 63 39 23 0 125.274 127.770 -2.496 0.077 0.551 C8 N1 #1 H14 63 39 23 0 124.386 127.770 -3.384 0.142 0.551 C10 N11 #2 C12 1 8 1 0 109.811 107.018 2.793 0.183 1.090 C10 N11 #2 C13 1 8 1 0 111.772 107.018 4.754 0.522 1.090 C12 N11 #2 C13 1 8 1 0 109.824 107.018 2.806 0.184 1.090 N1 C2 #3 C3 39 63 64 0 108.424 107.255 1.169 0.024 0.813 N1 C2 #3 H15 39 63 5 0 120.580 121.127 -0.547 0.004 0.617 C3 C2 #3 H15 64 63 5 0 130.997 131.721 -0.724 0.007 0.577 C2 C3 #4 C9 63 64 64 0 106.576 108.239 -1.663 0.053 0.866 C2 C3 #4 C10 63 64 1 0 126.428 128.041 -1.613 0.045 0.776 C9 C3 #4 C10 64 64 1 0 126.980 128.061 -1.081 0.020 0.766 C5 C4 #5 C9 37 37 64 0 119.607 112.567 7.040 0.437 0.423 C5 C4 #5 H16 37 37 5 0 120.296 120.571 -0.275 0.001 0.563 C9 C4 #5 H16 64 37 5 0 120.094 121.446 -1.352 0.021 0.523 C4 C5 #6 C6 37 37 37 0 120.590 119.977 0.613 0.005 0.669 C4 C5 #6 H17 37 37 5 0 119.485 120.571 -1.086 0.015 0.563 C6 C5 #6 H17 37 37 5 0 119.924 120.571 -0.647 0.005 0.563 C5 C6 #7 C7 37 37 37 0 120.996 119.977 1.019 0.015 0.669 C5 C6 #7 H18 37 37 5 0 119.553 120.571 -1.018 0.013 0.563 C7 C6 #7 H18 37 37 5 0 119.451 120.571 -1.120 0.016 0.563 C6 C7 #8 C8 37 37 63 0 117.616 111.243 6.373 0.407 0.478 C6 C7 #8 H19 37 37 5 0 120.805 120.571 0.234 0.001 0.563 C8 C7 #8 H19 63 37 5 0 121.579 121.238 0.341 0.002 0.702 N1 C8 #9 C7 39 63 37 0 130.157 132.046 -1.889 0.080 1.011 N1 C8 #9 C9 39 63 64 0 107.039 107.255 -0.216 0.001 0.813 C7 C8 #9 C9 37 63 64 0 122.803 122.881 -0.078 0.000 0.679 C3 C9 #10 C4 64 64 37 0 133.994 136.087 -2.093 0.083 0.854 C3 C9 #10 C8 64 64 63 0 107.619 108.239 -0.620 0.007 0.866 C4 C9 #10 C8 37 64 63 0 118.387 117.966 0.421 0.004 0.906 N11 C10 #11 C3 8 1 64 0 111.240 108.127 3.113 0.240 1.156 N11 C10 #11 H20 8 1 5 0 109.872 110.297 -0.425 0.003 0.653 N11 C10 #11 H21 8 1 5 0 111.139 110.297 0.842 0.010 0.653 C3 C10 #11 H20 64 1 5 0 107.137 110.457 -3.320 0.154 0.622 C3 C10 #11 H21 64 1 5 0 110.543 110.457 0.086 0.000 0.622 H20 C10 #11 H21 5 1 5 0 106.728 108.836 -2.108 0.051 0.516 N11 C12 #12 H25 8 1 5 0 110.626 110.297 0.329 0.002 0.653 N11 C12 #12 H26 8 1 5 0 110.634 110.297 0.337 0.002 0.653 N11 C12 #12 H27 8 1 5 0 112.216 110.297 1.919 0.052 0.653 H25 C12 #12 H26 5 1 5 0 106.424 108.836 -2.412 0.067 0.516 H25 C12 #12 H27 5 1 5 0 108.354 108.836 -0.482 0.003 0.516 H26 C12 #12 H27 5 1 5 0 108.377 108.836 -0.459 0.002 0.516 N11 C13 #13 H22 8 1 5 0 111.538 110.297 1.241 0.022 0.653 N11 C13 #13 H23 8 1 5 0 110.396 110.297 0.099 0.000 0.653 N11 C13 #13 H24 8 1 5 0 112.169 110.297 1.872 0.050 0.653 H22 C13 #13 H23 5 1 5 0 105.905 108.836 -2.931 0.099 0.516 H22 C13 #13 H24 5 1 5 0 108.483 108.836 -0.353 0.001 0.516 H23 C13 #13 H24 5 1 5 0 108.094 108.836 -0.742 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 3.1492 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 63 39 63 0 110.339 0.740 0.005 0.004 0.469 C8 N1 #1 C2 63 39 63 0 110.339 0.740 0.011 0.009 0.469 C2 N1 #1 H14 63 39 23 0 125.274 -2.496 0.005 -0.012 0.422 H14 N1 #1 C2 23 39 63 0 125.274 -2.496 -0.002 -0.002 -0.131 C8 N1 #1 H14 63 39 23 0 124.386 -3.384 0.011 -0.038 0.422 H14 N1 #1 C8 23 39 63 0 124.386 -3.384 -0.002 -0.002 -0.131 C10 N11 #2 C12 1 8 1 0 109.811 2.793 0.022 0.048 0.312 C12 N11 #2 C10 1 8 1 0 109.811 2.793 0.012 0.027 0.312 C10 N11 #2 C13 1 8 1 0 111.772 4.754 0.022 0.081 0.312 C13 N11 #2 C10 1 8 1 0 111.772 4.754 0.014 0.051 0.312 C12 N11 #2 C13 1 8 1 0 109.824 2.806 0.012 0.027 0.312 C13 N11 #2 C12 1 8 1 0 109.824 2.806 0.014 0.030 0.312 N1 C2 #3 C3 39 63 64 0 108.424 1.169 0.005 0.006 0.422 C3 C2 #3 N1 64 63 39 0 108.424 1.169 0.007 0.008 0.409 N1 C2 #3 H15 39 63 5 0 120.580 -0.547 0.005 -0.004 0.654 H15 C2 #3 N1 5 63 39 0 120.580 -0.547 0.002 0.000 0.009 C3 C2 #3 H15 64 63 5 0 130.997 -0.724 0.007 -0.005 0.370 H15 C2 #3 C3 5 63 64 0 130.997 -0.724 0.002 0.000 0.055 C2 C3 #4 C9 63 64 64 0 106.576 -1.663 0.007 -0.006 0.206 C9 C3 #4 C2 64 64 63 0 106.576 -1.663 0.017 -0.002 0.030 C2 C3 #4 C10 63 64 1 0 126.428 -1.613 0.007 -0.008 0.300 C10 C3 #4 C2 1 64 63 0 126.428 -1.613 0.031 -0.037 0.300 C9 C3 #4 C10 64 64 1 0 126.980 -1.081 0.017 -0.014 0.300 C10 C3 #4 C9 1 64 64 0 126.980 -1.081 0.031 -0.025 0.300 C5 C4 #5 C9 37 37 64 0 119.607 7.040 0.025 -0.103 -0.229 C9 C4 #5 C5 64 37 37 0 119.607 7.040 0.031 -0.126 -0.229 C5 C4 #5 H16 37 37 5 0 120.296 -0.275 0.025 -0.004 0.250 H16 C4 #5 C5 5 37 37 0 120.296 -0.275 0.002 0.000 0.279 C9 C4 #5 H16 64 37 5 0 120.094 -1.352 0.031 -0.039 0.364 H16 C4 #5 C9 5 37 64 0 120.094 -1.352 0.002 -0.001 0.167 C4 C5 #6 C6 37 37 37 0 120.590 0.613 0.025 -0.016 -0.411 C6 C5 #6 C4 37 37 37 0 120.590 0.613 0.019 -0.012 -0.411 C4 C5 #6 H17 37 37 5 0 119.485 -1.086 0.025 -0.017 0.250 H17 C5 #6 C4 5 37 37 0 119.485 -1.086 0.003 -0.002 0.279 C6 C5 #6 H17 37 37 5 0 119.924 -0.647 0.019 -0.008 0.250 H17 C5 #6 C6 5 37 37 0 119.924 -0.647 0.003 -0.001 0.279 C5 C6 #7 C7 37 37 37 0 120.996 1.019 0.019 -0.020 -0.411 C7 C6 #7 C5 37 37 37 0 120.996 1.019 0.024 -0.025 -0.411 C5 C6 #7 H18 37 37 5 0 119.553 -1.018 0.019 -0.012 0.250 H18 C6 #7 C5 5 37 37 0 119.553 -1.018 0.003 -0.002 0.279 C7 C6 #7 H18 37 37 5 0 119.451 -1.120 0.024 -0.017 0.250 H18 C6 #7 C7 5 37 37 0 119.451 -1.120 0.003 -0.003 0.279 C6 C7 #8 C8 37 37 63 0 117.616 6.373 0.024 -0.067 -0.173 C8 C7 #8 C6 63 37 37 0 117.616 6.373 0.028 -0.097 -0.215 C6 C7 #8 H19 37 37 5 0 120.805 0.234 0.024 0.004 0.250 H19 C7 #8 C6 5 37 37 0 120.805 0.234 0.001 0.000 0.279 C8 C7 #8 H19 63 37 5 0 121.579 0.341 0.028 0.011 0.434 H19 C7 #8 C8 5 37 63 0 121.579 0.341 0.001 0.000 0.216 N1 C8 #9 C7 39 63 37 0 130.157 -1.889 0.011 -0.026 0.523 C7 C8 #9 N1 37 63 39 0 130.157 -1.889 0.028 -0.024 0.178 N1 C8 #9 C9 39 63 64 0 107.039 -0.216 0.011 -0.002 0.422 C9 C8 #9 N1 64 63 39 0 107.039 -0.216 0.018 -0.004 0.409 C7 C8 #9 C9 37 63 64 0 122.803 -0.078 0.028 0.000 -0.045 C9 C8 #9 C7 64 63 37 0 122.803 -0.078 0.018 -0.002 0.497 C3 C9 #10 C4 64 64 37 0 133.994 -2.093 0.017 -0.033 0.377 C4 C9 #10 C3 37 64 64 0 133.994 -2.093 0.031 -0.045 0.277 C3 C9 #10 C8 64 64 63 0 107.619 -0.620 0.017 -0.001 0.030 C8 C9 #10 C3 63 64 64 0 107.619 -0.620 0.018 -0.006 0.206 C4 C9 #10 C8 37 64 63 0 118.387 0.421 0.031 0.002 0.059 C8 C9 #10 C4 63 64 37 0 118.387 0.421 0.018 0.006 0.299 N11 C10 #11 C3 8 1 64 0 111.240 3.113 0.022 0.051 0.300 C3 C10 #11 N11 64 1 8 0 111.240 3.113 0.031 0.072 0.300 N11 C10 #11 H20 8 1 5 0 109.872 -0.425 0.022 -0.008 0.358 H20 C10 #11 N11 5 1 8 0 109.872 -0.425 0.005 0.000 0.027 N11 C10 #11 H21 8 1 5 0 111.139 0.842 0.022 0.016 0.358 H21 C10 #11 N11 5 1 8 0 111.139 0.842 0.005 0.000 0.027 C3 C10 #11 H20 64 1 5 0 107.137 -3.320 0.031 -0.077 0.300 H20 C10 #11 C3 5 1 64 0 107.137 -3.320 0.005 -0.004 0.100 C3 C10 #11 H21 64 1 5 0 110.543 0.086 0.031 0.002 0.300 H21 C10 #11 C3 5 1 64 0 110.543 0.086 0.005 0.000 0.100 H20 C10 #11 H21 5 1 5 0 106.728 -2.108 0.005 -0.003 0.115 H21 C10 #11 H20 5 1 5 0 106.728 -2.108 0.005 -0.003 0.115 N11 C12 #12 H25 8 1 5 0 110.626 0.329 0.012 0.004 0.358 H25 C12 #12 N11 5 1 8 0 110.626 0.329 0.003 0.000 0.027 N11 C12 #12 H26 8 1 5 0 110.634 0.337 0.012 0.004 0.358 H26 C12 #12 N11 5 1 8 0 110.634 0.337 0.003 0.000 0.027 N11 C12 #12 H27 8 1 5 0 112.216 1.919 0.012 0.021 0.358 H27 C12 #12 N11 5 1 8 0 112.216 1.919 0.003 0.000 0.027 H25 C12 #12 H26 5 1 5 0 106.424 -2.412 0.003 -0.002 0.115 H26 C12 #12 H25 5 1 5 0 106.424 -2.412 0.003 -0.002 0.115 H25 C12 #12 H27 5 1 5 0 108.354 -0.482 0.003 0.000 0.115 H27 C12 #12 H25 5 1 5 0 108.354 -0.482 0.003 0.000 0.115 H26 C12 #12 H27 5 1 5 0 108.377 -0.459 0.003 0.000 0.115 H27 C12 #12 H26 5 1 5 0 108.377 -0.459 0.003 0.000 0.115 N11 C13 #13 H22 8 1 5 0 111.538 1.241 0.014 0.015 0.358 H22 C13 #13 N11 5 1 8 0 111.538 1.241 0.002 0.000 0.027 N11 C13 #13 H23 8 1 5 0 110.396 0.099 0.014 0.001 0.358 H23 C13 #13 N11 5 1 8 0 110.396 0.099 0.003 0.000 0.027 N11 C13 #13 H24 8 1 5 0 112.169 1.872 0.014 0.023 0.358 H24 C13 #13 N11 5 1 8 0 112.169 1.872 0.003 0.000 0.027 H22 C13 #13 H23 5 1 5 0 105.905 -2.931 0.002 -0.002 0.115 H23 C13 #13 H22 5 1 5 0 105.905 -2.931 0.003 -0.003 0.115 H22 C13 #13 H24 5 1 5 0 108.483 -0.353 0.002 0.000 0.115 H24 C13 #13 H22 5 1 5 0 108.483 -0.353 0.003 0.000 0.115 H23 C13 #13 H24 5 1 5 0 108.094 -0.742 0.003 -0.001 0.115 H24 C13 #13 H23 5 1 5 0 108.094 -0.742 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4581 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C8 H14 #14 63 39 63 23 -0.264 0.000 -0.014 C2 N1 H14 C8 #9 63 39 23 63 0.303 0.000 -0.014 C8 N1 H14 C2 #3 63 39 23 63 -0.300 0.000 -0.014 C10 N11 C12 C13 #13 1 8 1 1 51.844 0.000 0.000 C10 N11 C13 C12 #12 1 8 1 1 -52.808 0.000 0.000 C12 N11 C13 C10 #11 1 8 1 1 51.849 0.000 0.000 N1 C2 C3 H15 #15 39 63 64 5 0.000 0.000 0.019 N1 C2 H15 C3 #4 39 63 5 64 0.000 0.000 0.019 C3 C2 H15 N1 #1 64 63 5 39 0.000 0.000 0.019 C2 C3 C9 C10 #11 63 64 64 1 1.071 0.001 0.040 C2 C3 C10 C9 #10 63 64 1 64 -1.275 0.001 0.040 C9 C3 C10 C2 #3 64 64 1 63 1.285 0.001 0.040 C5 C4 C9 H16 #16 37 37 64 5 0.592 0.000 0.012 C5 C4 H16 C9 #10 37 37 5 64 -0.596 0.000 0.012 C9 C4 H16 C5 #6 64 37 5 37 0.595 0.000 0.012 C4 C5 C6 H17 #17 37 37 37 5 -0.227 0.000 0.015 C4 C5 H17 C6 #7 37 37 5 37 0.224 0.000 0.015 C6 C5 H17 C4 #5 37 37 5 37 -0.225 0.000 0.015 C5 C6 C7 H18 #18 37 37 37 5 -0.204 0.000 0.015 C5 C6 H18 C7 #8 37 37 5 37 0.201 0.000 0.015 C7 C6 H18 C5 #6 37 37 5 37 -0.201 0.000 0.015 C6 C7 C8 H19 #19 37 37 63 5 -0.096 0.000 0.008 C6 C7 H19 C8 #9 37 37 5 63 0.099 0.000 0.008 C8 C7 H19 C6 #7 63 37 5 37 -0.100 0.000 0.008 N1 C8 C7 C9 #10 39 63 37 64 -0.111 0.000 0.010 N1 C8 C9 C7 #8 39 63 64 37 0.088 0.000 0.010 C7 C8 C9 N1 #1 37 63 64 39 -0.101 0.000 0.010 C3 C9 C4 C8 #9 64 64 37 63 0.000 0.000 -0.011 C3 C9 C8 C4 #5 64 64 63 37 0.000 0.000 -0.011 C4 C9 C8 C3 #4 37 64 63 64 0.000 0.000 -0.011 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0042 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #3 C3 #4 C9 39 63 64 64 0 -0.302 0.000 0.000 7.000 0.000 N1 C2 #3 C3 #4 C10 39 63 64 1 0 -178.972 0.002 0.000 7.000 0.000 N1 C8 #9 C7 #8 C6 39 63 37 37 0 179.782 0.000 0.000 7.000 0.000 N1 C8 #9 C7 #8 H19 39 63 37 5 0 -0.105 0.000 0.000 7.000 0.000 N1 C8 #9 C9 #10 C3 39 63 64 64 0 0.321 0.000 0.000 7.000 0.000 N1 C8 #9 C9 #10 C4 39 63 64 37 0 -179.643 0.000 0.000 7.000 0.000 N11 C10 #11 C3 #4 C2 8 1 64 63 0 -114.724 0.000 0.000 0.000 0.000 N11 C10 #11 C3 #4 C9 8 1 64 64 0 66.872 0.000 0.000 0.000 0.000 C2 N1 #1 C8 #9 C7 63 39 63 37 0 179.593 0.000 0.000 4.000 0.000 C2 N1 #1 C8 #9 C9 63 39 63 64 0 -0.522 0.000 0.000 4.000 0.000 C2 C3 #4 C9 #10 C4 63 64 64 37 0 179.943 0.000 0.000 7.000 0.000 C2 C3 #4 C9 #10 C8 63 64 64 63 0 -0.014 0.000 0.000 7.000 0.000 C2 C3 #4 C10 #11 H20 63 64 1 5 0 125.177 0.000 0.000 0.000 0.000 C2 C3 #4 C10 #11 H21 63 64 1 5 0 9.251 0.000 0.000 0.000 0.000 C3 C2 #3 N1 #1 C8 64 63 39 63 0 0.521 0.000 0.000 4.000 0.000 C3 C2 #3 N1 #1 H14 64 63 39 23 0 -179.803 0.000 0.000 4.000 0.000 C3 C9 #10 C4 #5 C5 64 64 37 37 0 179.828 0.000 0.000 7.000 0.000 C3 C9 #10 C4 #5 H16 64 64 37 5 0 -0.856 0.002 0.000 7.000 0.000 C3 C9 #10 C8 #9 C7 64 64 63 37 0 -179.784 0.000 0.000 7.000 0.000 C3 C10 #11 N11 #2 C12 64 1 8 1 0 -169.045 0.029 0.000 -0.300 0.500 C3 C10 #11 N11 #2 C13 64 1 8 1 0 68.813 -0.235 0.000 -0.300 0.500 C4 C5 #6 C6 #7 C7 37 37 37 37 0 0.141 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 H18 37 37 37 5 0 179.907 0.000 0.000 7.000 0.000 C4 C9 #10 C3 #4 C10 37 64 64 1 0 -1.398 0.004 0.000 7.000 0.000 C4 C9 #10 C8 #9 C7 37 64 63 37 0 0.251 0.000 0.000 7.000 0.000 C5 C4 #5 C9 #10 C8 37 37 64 63 0 -0.219 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 C8 37 37 37 63 0 -0.113 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 H19 37 37 37 5 0 179.775 0.000 0.000 7.000 0.000 C6 C5 #6 C4 #5 C9 37 37 37 64 0 0.029 0.000 0.000 7.000 0.000 C6 C5 #6 C4 #5 H16 37 37 37 5 0 -179.285 0.001 0.000 7.000 0.000 C6 C7 #8 C8 #9 C9 37 37 63 64 0 -0.086 0.000 0.000 7.000 0.000 C7 C6 #7 C5 #6 H17 37 37 37 5 0 -179.597 0.000 0.000 7.000 0.000 C7 C8 #9 N1 #1 H14 37 63 39 23 0 -0.087 0.000 0.000 4.000 0.000 C8 N1 #1 C2 #3 H15 63 39 63 5 0 -179.529 0.000 0.000 4.000 0.000 C8 C7 #8 C6 #7 H18 63 37 37 5 0 -179.879 0.000 0.000 7.000 0.000 C8 C9 #10 C3 #4 C10 63 64 64 1 0 178.646 0.004 0.000 7.000 0.000 C8 C9 #10 C4 #5 H16 63 64 37 5 0 179.097 0.002 0.000 7.000 0.000 C9 C3 #4 C2 #3 H15 64 64 63 5 0 179.755 0.000 0.000 7.000 0.000 C9 C3 #4 C10 #11 H20 64 64 1 5 0 -53.226 0.000 0.000 0.000 0.000 C9 C3 #4 C10 #11 H21 64 64 1 5 0 -169.152 0.000 0.000 0.000 0.000 C9 C4 #5 C5 #6 H17 64 37 37 5 0 179.769 0.000 0.000 7.000 0.000 C9 C8 #9 N1 #1 H14 64 63 39 23 0 179.798 0.000 0.000 4.000 0.000 C9 C8 #9 C7 #8 H19 64 63 37 5 0 -179.973 0.000 0.000 7.000 0.000 C10 N11 #2 C12 #12 H25 1 8 1 5 0 177.646 0.002 0.393 -0.385 0.562 C10 N11 #2 C12 #12 H26 1 8 1 5 0 59.965 0.006 0.393 -0.385 0.562 C10 N11 #2 C12 #12 H27 1 8 1 5 0 -61.212 -0.004 0.393 -0.385 0.562 C10 N11 #2 C13 #13 H22 1 8 1 5 0 -63.718 -0.021 0.393 -0.385 0.562 C10 N11 #2 C13 #13 H23 1 8 1 5 0 178.827 0.000 0.393 -0.385 0.562 C10 N11 #2 C13 #13 H24 1 8 1 5 0 58.209 0.023 0.393 -0.385 0.562 C10 C3 #4 C2 #3 H15 1 64 63 5 0 1.086 0.003 0.000 7.000 0.000 C12 N11 #2 C10 #11 H20 1 8 1 5 0 -50.579 0.125 0.393 -0.385 0.562 C12 N11 #2 C10 #11 H21 1 8 1 5 0 67.318 -0.035 0.393 -0.385 0.562 C12 N11 #2 C13 #13 H22 1 8 1 5 0 174.147 0.010 0.393 -0.385 0.562 C12 N11 #2 C13 #13 H23 1 8 1 5 0 56.691 0.040 0.393 -0.385 0.562 C12 N11 #2 C13 #13 H24 1 8 1 5 0 -63.926 -0.022 0.393 -0.385 0.562 C13 N11 #2 C10 #11 H20 1 8 1 5 0 -172.722 0.016 0.393 -0.385 0.562 C13 N11 #2 C10 #11 H21 1 8 1 5 0 -54.824 0.063 0.393 -0.385 0.562 C13 N11 #2 C12 #12 H25 1 8 1 5 0 -59.060 0.015 0.393 -0.385 0.562 C13 N11 #2 C12 #12 H26 1 8 1 5 0 -176.741 0.003 0.393 -0.385 0.562 C13 N11 #2 C12 #12 H27 1 8 1 5 0 62.082 -0.010 0.393 -0.385 0.562 H14 N1 #1 C2 #3 H15 23 39 63 5 0 0.147 0.000 0.000 4.000 0.000 H16 C4 #5 C5 #6 H17 5 37 37 5 0 0.454 0.000 0.000 7.000 0.000 H17 C5 #6 C6 #7 H18 5 37 37 5 0 0.169 0.000 0.000 7.000 0.000 H18 C6 #7 C7 #8 H19 5 37 37 5 0 0.009 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0259 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 18.740 20.383 44.863 -24.480 -1.648 0.005 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N11 #2 N1 #1 4.526 -0.050 0.015 -0.065 -1.951 4.006 0.072 C2 #3 N11 #2 3.543 0.069 0.436 -0.367 16.933 4.115 0.069 C4 #5 N1 #1 3.552 0.050 0.397 -0.348 -0.344 4.095 0.069 C4 #5 N11 #2 3.562 0.055 0.410 -0.354 11.171 4.115 0.069 C4 #5 C2 #3 3.656 0.037 0.368 -0.331 3.040 4.193 0.068 C5 #6 N1 #1 4.121 -0.069 0.064 -0.132 -0.397 4.095 0.069 C5 #6 C2 #3 4.617 -0.053 0.019 -0.072 3.219 4.193 0.068 C5 #6 C3 #4 3.828 -0.034 0.212 -0.246 1.744 4.193 0.068 C6 #7 N1 #1 3.722 -0.030 0.227 -0.257 -0.329 4.095 0.069 C6 #7 C2 #3 4.600 -0.053 0.020 -0.074 3.231 4.193 0.068 C6 #7 C3 #4 4.212 -0.068 0.064 -0.132 2.115 4.193 0.068 C7 #8 C2 #3 3.622 0.060 0.411 -0.352 3.068 4.193 0.068 C7 #8 C3 #4 3.629 0.055 0.402 -0.347 1.838 4.193 0.068 C7 #8 C4 #5 2.825 3.565 5.296 -1.730 1.949 4.193 0.068 C8 #9 N11 #2 4.409 -0.060 0.028 -0.088 9.145 4.115 0.069 C8 #9 C5 #6 2.765 4.391 6.374 -1.983 2.012 4.193 0.068 C9 #10 N11 #2 3.217 0.598 1.281 -0.683 0.000 4.115 0.069 C9 #10 C6 #7 2.805 3.822 5.631 -1.810 0.000 4.193 0.068 C10 #11 N1 #1 3.688 -0.051 0.172 -0.223 0.998 3.961 0.070 C10 #11 C4 #5 3.321 0.281 0.783 -0.502 -4.997 4.075 0.067 C10 #11 C5 #6 4.702 -0.042 0.010 -0.052 -4.727 4.075 0.067 C10 #11 C8 #9 3.742 -0.038 0.194 -0.232 -4.491 4.075 0.067 C12 #12 C3 #4 3.733 -0.036 0.199 -0.236 -3.217 4.075 0.067 C12 #12 C4 #5 4.614 -0.046 0.013 -0.059 -2.883 4.075 0.067 C12 #12 C9 #10 4.497 -0.051 0.018 -0.070 0.000 4.075 0.067 C13 #13 C2 #3 3.627 -0.001 0.283 -0.284 -7.353 4.075 0.067 C13 #13 C3 #4 2.997 1.332 2.304 -0.972 -3.995 4.075 0.067 C13 #13 C4 #5 4.451 -0.053 0.021 -0.075 -2.988 4.075 0.067 C13 #13 C9 #10 3.862 -0.058 0.131 -0.189 0.000 4.075 0.067 H14 #14 C3 #4 3.206 -0.026 0.067 -0.092 -3.738 3.403 0.031 H14 #14 C7 #8 2.858 0.068 0.263 -0.195 -3.469 3.403 0.031 H14 #14 C9 #10 3.200 -0.025 0.068 -0.094 0.000 3.403 0.031 H15 #15 C8 #9 3.267 0.024 0.154 -0.130 -1.708 3.793 0.025 H15 #15 C9 #10 3.326 0.009 0.125 -0.116 0.000 3.793 0.025 H15 #15 C10 #11 3.010 0.068 0.248 -0.180 5.507 3.599 0.028 H15 #15 C13 #13 3.843 -0.025 0.012 -0.037 3.455 3.599 0.028 H15 #15 H14 #14 2.504 -0.004 0.082 -0.086 3.949 2.792 0.021 H16 #16 N11 #2 3.148 0.031 0.181 -0.150 -12.617 3.667 0.028 H16 #16 C3 #4 2.953 0.227 0.476 -0.249 -2.252 3.793 0.025 H16 #16 C6 #7 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H16 #16 C7 #8 3.911 -0.024 0.017 -0.040 -1.886 3.793 0.025 H16 #16 C8 #9 3.399 -0.004 0.096 -0.101 -1.642 3.793 0.025 H16 #16 C10 #11 3.139 0.015 0.152 -0.137 7.044 3.599 0.028 H17 #17 C7 #8 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H17 #17 C8 #9 3.852 -0.024 0.020 -0.044 -1.935 3.793 0.025 H17 #17 C9 #10 3.412 -0.006 0.092 -0.098 0.000 3.793 0.025 H17 #17 H16 #16 2.482 0.053 0.191 -0.138 2.213 2.970 0.022 H18 #18 C4 #5 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H18 #18 C8 #9 3.384 -0.002 0.101 -0.103 -1.649 3.793 0.025 H18 #18 C9 #10 3.892 -0.024 0.018 -0.041 0.000 3.793 0.025 H18 #18 H17 #17 2.471 0.059 0.201 -0.143 2.223 2.970 0.022 H19 #19 N1 #1 2.858 0.223 0.493 -0.269 0.427 3.633 0.028 H19 #19 C4 #5 3.910 -0.024 0.017 -0.040 -1.887 3.793 0.025 H19 #19 C5 #6 3.413 -0.006 0.091 -0.098 -1.618 3.793 0.025 H19 #19 C9 #10 3.438 -0.009 0.084 -0.093 0.000 3.793 0.025 H19 #19 H14 #14 2.810 -0.021 0.019 -0.041 4.703 2.792 0.021 H19 #19 H18 #18 2.488 0.050 0.186 -0.136 2.208 2.970 0.022 H20 #20 C2 #3 3.269 0.024 0.153 -0.129 0.000 3.793 0.025 H20 #20 C4 #5 3.237 0.034 0.172 -0.138 0.000 3.793 0.025 H20 #20 C9 #10 2.862 0.353 0.658 -0.304 0.000 3.793 0.025 H20 #20 C12 #12 2.577 0.771 1.258 -0.486 0.000 3.599 0.028 H20 #20 C13 #13 3.378 -0.023 0.062 -0.085 0.000 3.599 0.028 H20 #20 H16 #16 2.867 -0.021 0.034 -0.054 0.000 2.970 0.022 H21 #21 C2 #3 2.714 0.682 1.109 -0.428 0.000 3.793 0.025 H21 #21 C9 #10 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025 H21 #21 C12 #12 2.729 0.377 0.714 -0.337 0.000 3.599 0.028 H21 #21 C13 #13 2.667 0.511 0.902 -0.391 0.000 3.599 0.028 H21 #21 H15 #15 2.734 -0.013 0.061 -0.074 0.000 2.970 0.022 H22 #22 N1 #1 3.856 -0.025 0.013 -0.038 0.000 3.633 0.028 H22 #22 C2 #3 3.086 0.108 0.295 -0.188 0.000 3.793 0.025 H22 #22 C3 #4 2.710 0.694 1.126 -0.432 0.000 3.793 0.025 H22 #22 C8 #9 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H22 #22 C9 #10 3.417 -0.007 0.090 -0.097 0.000 3.793 0.025 H22 #22 C10 #11 2.738 0.361 0.691 -0.330 0.000 3.599 0.028 H22 #22 C12 #12 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028 H22 #22 H21 #21 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H23 #23 C3 #4 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025 H23 #23 C10 #11 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028 H23 #23 C12 #12 2.624 0.623 1.057 -0.433 0.000 3.599 0.028 H24 #24 C2 #3 3.785 -0.025 0.025 -0.050 0.000 3.793 0.025 H24 #24 C3 #4 3.416 -0.007 0.091 -0.097 0.000 3.793 0.025 H24 #24 C10 #11 2.705 0.425 0.782 -0.357 0.000 3.599 0.028 H24 #24 C12 #12 2.708 0.418 0.772 -0.354 0.000 3.599 0.028 H24 #24 H21 #21 2.472 0.059 0.201 -0.142 0.000 2.970 0.022 H25 #25 C10 #11 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028 H25 #25 C13 #13 2.646 0.564 0.975 -0.411 0.000 3.599 0.028 H25 #25 H23 #23 2.397 0.110 0.283 -0.174 0.000 2.970 0.022 H25 #25 H24 #24 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H26 #26 C3 #4 3.981 -0.023 0.013 -0.036 0.000 3.793 0.025 H26 #26 C10 #11 2.658 0.533 0.932 -0.399 0.000 3.599 0.028 H26 #26 C13 #13 3.358 -0.021 0.067 -0.088 0.000 3.599 0.028 H26 #26 H20 #20 2.356 0.148 0.342 -0.194 0.000 2.970 0.022 H26 #26 H21 #21 3.117 -0.020 0.012 -0.031 0.000 2.970 0.022 H27 #27 C10 #11 2.691 0.454 0.822 -0.368 0.000 3.599 0.028 H27 #27 C13 #13 2.694 0.449 0.815 -0.366 0.000 3.599 0.028 H27 #27 H20 #20 2.927 -0.021 0.026 -0.047 0.000 2.970 0.022 H27 #27 H21 #21 2.559 0.021 0.135 -0.114 0.000 2.970 0.022 H27 #27 H23 #23 3.014 -0.021 0.018 -0.039 0.000 2.970 0.022 H27 #27 H24 #24 2.544 0.026 0.144 -0.118 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4A,4B-DIFLUORO-4A,4B,8A,8B-TETRAHYDRO-1,3,6,8-TETRAMETHYLCY 981051408 New Structure Name/Conformational Index: CONBAI RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 12 PI PAIR ON SP2-N 16 SUBRING 3 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 CR C2 #3 CONN O2 #4 O=CN N3 #5 NC=O C3 #6 CR C4 #7 C=ON O4 #8 O=CN C5 #9 CR4R F5 #10 F C6 #11 CR4R N1_ #12 NC=O C1_ #13 CR C2_ #14 CONN O2_ #15 O=CN N3_ #16 NC=O C3_ #17 CR C4_ #18 C=ON O4_ #19 O=CN C5_ #20 CR4R F5_ #21 F C6_ #22 CR4R H11 #23 HC H12 #24 HC H13 #25 HC H31 #26 HC H32 #27 HC H33 #28 HC H6 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC H34 #33 HC H35 #34 HC H36 #35 HC H6_ #36 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 1 C2 #3 3 O2 #4 7 N3 #5 10 C3 #6 1 C4 #7 3 O4 #8 7 C5 #9 20 F5 #10 11 C6 #11 20 N1_ #12 10 C1_ #13 1 C2_ #14 3 O2_ #15 7 N3_ #16 10 C3_ #17 1 C4_ #18 3 O4_ #19 7 C5_ #20 20 F5_ #21 11 C6_ #22 20 H11 #23 5 H12 #24 5 H13 #25 5 H31 #26 5 H32 #27 5 H33 #28 5 H6 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 H34 #33 5 H35 #34 5 H36 #35 5 H6_ #36 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000 N3 #5 0.000 C3 #6 0.000 C4 #7 0.000 O4 #8 0.000 C5 #9 0.000 F5 #10 0.000 C6 #11 0.000 N1_ #12 0.000 C1_ #13 0.000 C2_ #14 0.000 O2_ #15 0.000 N3_ #16 0.000 C3_ #17 0.000 C4_ #18 0.000 O4_ #19 0.000 C5_ #20 0.000 F5_ #21 0.000 C6_ #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H31 #26 0.000 H32 #27 0.000 H33 #28 0.000 H6 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H34 #33 0.000 H35 #34 0.000 H36 #35 0.000 H6_ #36 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.585 C1 #2 0.300 C2 #3 0.690 O2 #4 -0.570 N3 #5 -0.420 C3 #6 0.300 C4 #7 0.577 O4 #8 -0.570 C5 #9 0.351 F5 #10 -0.298 C6 #11 0.225 N1_ #12 -0.585 C1_ #13 0.300 C2_ #14 0.690 O2_ #15 -0.570 N3_ #16 -0.420 C3_ #17 0.300 C4_ #18 0.577 O4_ #19 -0.570 C5_ #20 0.351 F5_ #21 -0.298 C6_ #22 0.225 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H31 #26 0.000 H32 #27 0.000 H33 #28 0.000 H6 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H34 #33 0.000 H35 #34 0.000 H36 #35 0.000 H6_ #36 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -127.16491 Bond Stretching 4.01585 Angle Bending 13.67081 Out-of-Plane Bending -0.31985 Stretch-Bend -2.49314 Bond Torsion Rotatable Bonds -5.19626 Ring Bonds 1.96319 Total Torsion -3.23307 Nonbonded vdW Repulsion 80.98323 vdW Attraction -50.02360 Net vdW 30.95963 Electrostatic -169.76513 RMS gradient = 3.49E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 1 0 1.459 1.436 0.023 0.163 4.664 N1 #1 C2 #3 10 3 0 1.390 1.369 0.021 0.180 5.829 N1 #1 C6 #11 10 20 0 1.479 1.456 0.023 0.152 4.240 C1 #2 H11 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #2 H12 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #2 H13 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #3 O2 #4 3 7 0 1.231 1.222 0.009 0.081 12.950 C2 #3 N3 #5 3 10 0 1.393 1.369 0.024 0.228 5.829 N3 #5 C3 #6 10 1 0 1.455 1.436 0.019 0.115 4.664 N3 #5 C4 #7 10 3 0 1.404 1.369 0.035 0.483 5.829 C3 #6 H31 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #6 H32 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #6 H33 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #7 O4 #8 3 7 0 1.239 1.222 0.017 0.257 12.950 C4 #7 C5 #9 3 20 0 1.543 1.530 0.013 0.041 3.298 C5 #9 F5 #10 20 11 0 1.363 1.348 0.015 0.104 6.339 C5 #9 C6 #11 20 20 0 1.539 1.526 0.013 0.044 3.663 C5 #9 C5_ #20 20 20 0 1.566 1.526 0.040 0.389 3.663 C6 #11 C6_ #22 20 20 0 1.551 1.526 0.025 0.161 3.663 C6 #11 H6 #29 20 5 0 1.097 1.093 0.004 0.007 4.852 N1_ #12 C1_ #13 10 1 0 1.457 1.436 0.021 0.137 4.664 N1_ #12 C2_ #14 10 3 0 1.388 1.369 0.019 0.143 5.829 N1_ #12 C6_ #22 10 20 0 1.473 1.456 0.017 0.087 4.240 C1_ #13 H14 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C1_ #13 H15 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C1_ #13 H16 #32 1 5 0 1.094 1.093 0.001 0.000 4.766 C2_ #14 O2_ #15 3 7 0 1.231 1.222 0.009 0.078 12.950 C2_ #14 N3_ #16 3 10 0 1.393 1.369 0.024 0.224 5.829 N3_ #16 C3_ #17 10 1 0 1.454 1.436 0.018 0.103 4.664 N3_ #16 C4_ #18 10 3 0 1.401 1.369 0.032 0.412 5.829 C3_ #17 H34 #33 1 5 0 1.094 1.093 0.001 0.000 4.766 C3_ #17 H35 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 C3_ #17 H36 #35 1 5 0 1.094 1.093 0.001 0.001 4.766 C4_ #18 O4_ #19 3 7 0 1.239 1.222 0.017 0.252 12.950 C4_ #18 C5_ #20 3 20 0 1.549 1.530 0.019 0.080 3.298 C5_ #20 F5_ #21 20 11 0 1.360 1.348 0.012 0.061 6.339 C5_ #20 C6_ #22 20 20 0 1.532 1.526 0.006 0.010 3.663 C6_ #22 H6_ #36 20 5 0 1.100 1.093 0.007 0.017 4.852 TOTAL BOND STRAIN ENERGY = 4.0159 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C2 1 10 3 0 116.284 119.600 -3.316 0.202 0.821 C1 N1 #1 C6 1 10 20 0 117.562 119.679 -2.117 0.096 0.960 C2 N1 #1 C6 3 10 20 0 124.978 122.540 2.438 0.120 0.936 N1 C1 #2 H11 10 1 5 0 108.969 107.646 1.323 0.028 0.740 N1 C1 #2 H12 10 1 5 0 109.344 107.646 1.698 0.046 0.740 N1 C1 #2 H13 10 1 5 0 110.801 107.646 3.155 0.158 0.740 H11 C1 #2 H12 5 1 5 0 109.049 108.836 0.213 0.001 0.516 H11 C1 #2 H13 5 1 5 0 109.749 108.836 0.913 0.009 0.516 H12 C1 #2 H13 5 1 5 0 108.903 108.836 0.067 0.000 0.516 N1 C2 #3 O2 10 3 7 0 120.642 127.152 -6.510 0.881 0.907 N1 C2 #3 N3 10 3 10 0 117.032 114.923 2.109 0.155 1.612 O2 C2 #3 N3 7 3 10 0 122.326 127.152 -4.826 0.479 0.907 C2 N3 #5 C3 3 10 1 0 116.812 119.600 -2.788 0.143 0.821 C2 N3 #5 C4 3 10 3 0 127.197 120.274 6.923 0.709 0.709 C3 N3 #5 C4 1 10 3 0 115.837 119.600 -3.763 0.262 0.821 N3 C3 #6 H31 10 1 5 0 108.230 107.646 0.584 0.006 0.740 N3 C3 #6 H32 10 1 5 0 111.841 107.646 4.195 0.277 0.740 N3 C3 #6 H33 10 1 5 0 110.683 107.646 3.037 0.146 0.740 H31 C3 #6 H32 5 1 5 0 108.966 108.836 0.130 0.000 0.516 H31 C3 #6 H33 5 1 5 0 108.849 108.836 0.013 0.000 0.516 H32 C3 #6 H33 5 1 5 0 108.218 108.836 -0.618 0.004 0.516 N3 C4 #7 O4 10 3 7 0 121.151 127.152 -6.001 0.746 0.907 N3 C4 #7 C5 10 3 20 0 116.470 115.213 1.257 0.035 1.019 O4 C4 #7 C5 7 3 20 0 122.369 129.492 -7.122 0.832 0.713 C4 C5 #9 F5 3 20 11 0 108.548 109.849 -1.301 0.044 1.184 C4 C5 #9 C6 3 20 20 0 115.659 118.273 -2.614 0.129 0.849 C4 C5 #9 C5_ 3 20 20 0 116.867 118.273 -1.406 0.037 0.849 F5 C5 #9 C6 11 20 20 0 112.317 116.673 -4.356 0.450 1.051 F5 C5 #9 C5_ 11 20 20 0 114.358 116.673 -2.315 0.126 1.051 C6 C5 #9 C5_ 20 20 20 4 88.060 90.294 -2.234 0.128 1.149 N1 C6 #11 C5 10 20 20 0 114.846 113.170 1.676 0.063 1.032 N1 C6 #11 C6_ 10 20 20 0 117.800 113.170 4.630 0.469 1.032 N1 C6 #11 H6 10 20 5 0 109.853 112.010 -2.157 0.069 0.663 C5 C6 #11 C6_ 20 20 20 4 87.126 90.294 -3.168 0.258 1.149 C5 C6 #11 H6 20 20 5 0 112.760 113.940 -1.180 0.017 0.564 C6_ C6 #11 H6 20 20 5 0 112.921 113.940 -1.019 0.013 0.564 C1_ N1_ #12 C2_ 1 10 3 0 117.619 119.600 -1.981 0.072 0.821 C1_ N1_ #12 C6_ 1 10 20 0 117.268 119.679 -2.411 0.124 0.960 C2_ N1_ #12 C6_ 3 10 20 0 124.629 122.540 2.089 0.088 0.936 N1_ C1_ #13 H14 10 1 5 0 108.500 107.646 0.854 0.012 0.740 N1_ C1_ #13 H15 10 1 5 0 110.528 107.646 2.882 0.132 0.740 N1_ C1_ #13 H16 10 1 5 0 109.948 107.646 2.302 0.085 0.740 H14 C1_ #13 H15 5 1 5 0 109.217 108.836 0.381 0.002 0.516 H14 C1_ #13 H16 5 1 5 0 109.828 108.836 0.992 0.011 0.516 H15 C1_ #13 H16 5 1 5 0 108.809 108.836 -0.027 0.000 0.516 N1_ C2_ #14 O2_ 10 3 7 0 121.081 127.152 -6.071 0.764 0.907 N1_ C2_ #14 N3_ 10 3 10 0 116.732 114.923 1.809 0.114 1.612 O2_ C2_ #14 N3_ 7 3 10 0 122.187 127.152 -4.965 0.507 0.907 C2_ N3_ #16 C3_ 3 10 1 0 116.579 119.600 -3.021 0.168 0.821 C2_ N3_ #16 C4_ 3 10 3 0 126.278 120.274 6.004 0.537 0.709 C3_ N3_ #16 C4_ 1 10 3 0 116.432 119.600 -3.168 0.185 0.821 N3_ C3_ #17 H34 10 1 5 0 111.362 107.646 3.716 0.218 0.740 N3_ C3_ #17 H35 10 1 5 0 108.371 107.646 0.725 0.008 0.740 N3_ C3_ #17 H36 10 1 5 0 110.735 107.646 3.089 0.151 0.740 H34 C3_ #17 H35 5 1 5 0 109.104 108.836 0.268 0.001 0.516 H34 C3_ #17 H36 5 1 5 0 108.329 108.836 -0.507 0.003 0.516 H35 C3_ #17 H36 5 1 5 0 108.897 108.836 0.061 0.000 0.516 N3_ C4_ #18 O4_ 10 3 7 0 121.254 127.152 -5.898 0.720 0.907 N3_ C4_ #18 C5_ 10 3 20 0 116.782 115.213 1.569 0.054 1.019 O4_ C4_ #18 C5_ 7 3 20 0 121.963 129.492 -7.529 0.933 0.713 C5 C5_ #20 C4_ 20 20 3 0 116.662 118.273 -1.611 0.049 0.849 C5 C5_ #20 F5_ 20 20 11 0 115.270 116.673 -1.403 0.046 1.051 C5 C5_ #20 C6_ 20 20 20 4 86.853 90.294 -3.441 0.305 1.149 C4_ C5_ #20 F5_ 3 20 11 0 108.018 109.849 -1.831 0.088 1.184 C4_ C5_ #20 C6_ 3 20 20 0 115.088 118.273 -3.185 0.193 0.849 F5_ C5_ #20 C6_ 11 20 20 0 113.994 116.673 -2.679 0.168 1.051 C6 C6_ #22 N1_ 20 20 10 0 117.905 113.170 4.735 0.490 1.032 C6 C6_ #22 C5_ 20 20 20 4 88.842 90.294 -1.452 0.054 1.149 C6 C6_ #22 H6_ 20 20 5 0 112.050 113.940 -1.890 0.045 0.564 N1_ C6_ #22 C5_ 10 20 20 0 114.873 113.170 1.703 0.065 1.032 N1_ C6_ #22 H6_ 10 20 5 0 110.551 112.010 -1.459 0.031 0.663 C5_ C6_ #22 H6_ 20 20 5 0 111.003 113.940 -2.937 0.109 0.564 TOTAL ANGLE STRAIN ENERGY = 13.6708 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C2 1 10 3 0 116.284 -3.316 0.023 0.004 -0.021 C2 N1 #1 C1 3 10 1 0 116.284 -3.316 0.021 -0.060 0.340 C1 N1 #1 C6 1 10 20 0 117.562 -2.117 0.023 -0.036 0.300 C6 N1 #1 C1 20 10 1 0 117.562 -2.117 0.023 -0.036 0.300 C2 N1 #1 C6 3 10 20 0 124.978 2.438 0.021 0.039 0.300 C6 N1 #1 C2 20 10 3 0 124.978 2.438 0.023 0.042 0.300 N1 C1 #2 H11 10 1 5 0 108.969 1.323 0.023 0.020 0.261 H11 C1 #2 N1 5 1 10 0 108.969 1.323 0.001 0.000 0.043 N1 C1 #2 H12 10 1 5 0 109.344 1.698 0.023 0.025 0.261 H12 C1 #2 N1 5 1 10 0 109.344 1.698 0.002 0.000 0.043 N1 C1 #2 H13 10 1 5 0 110.801 3.155 0.023 0.047 0.261 H13 C1 #2 N1 5 1 10 0 110.801 3.155 0.000 0.000 0.043 H11 C1 #2 H12 5 1 5 0 109.049 0.213 0.001 0.000 0.115 H12 C1 #2 H11 5 1 5 0 109.049 0.213 0.002 0.000 0.115 H11 C1 #2 H13 5 1 5 0 109.749 0.913 0.001 0.000 0.115 H13 C1 #2 H11 5 1 5 0 109.749 0.913 0.000 0.000 0.115 H12 C1 #2 H13 5 1 5 0 108.903 0.067 0.002 0.000 0.115 H13 C1 #2 H12 5 1 5 0 108.903 0.067 0.000 0.000 0.115 N1 C2 #3 O2 10 3 7 0 120.642 -6.510 0.021 -0.122 0.353 O2 C2 #3 N1 7 3 10 0 120.642 -6.510 0.009 -0.119 0.771 N1 C2 #3 N3 10 3 10 0 117.032 2.109 0.021 0.118 1.050 N3 C2 #3 N1 10 3 10 0 117.032 2.109 0.024 0.133 1.050 O2 C2 #3 N3 7 3 10 0 122.326 -4.826 0.009 -0.088 0.771 N3 C2 #3 O2 10 3 7 0 122.326 -4.826 0.024 -0.102 0.353 C2 N3 #5 C3 3 10 1 0 116.812 -2.788 0.024 -0.057 0.340 C3 N3 #5 C2 1 10 3 0 116.812 -2.788 0.019 0.003 -0.021 C2 N3 #5 C4 3 10 3 0 127.197 6.923 0.024 -0.091 -0.219 C4 N3 #5 C2 3 10 3 0 127.197 6.923 0.035 -0.134 -0.219 C3 N3 #5 C4 1 10 3 0 115.837 -3.763 0.019 0.004 -0.021 C4 N3 #5 C3 3 10 1 0 115.837 -3.763 0.035 -0.113 0.340 N3 C3 #6 H31 10 1 5 0 108.230 0.584 0.019 0.007 0.261 H31 C3 #6 N3 5 1 10 0 108.230 0.584 0.002 0.000 0.043 N3 C3 #6 H32 10 1 5 0 111.841 4.195 0.019 0.052 0.261 H32 C3 #6 N3 5 1 10 0 111.841 4.195 0.001 0.000 0.043 N3 C3 #6 H33 10 1 5 0 110.683 3.037 0.019 0.038 0.261 H33 C3 #6 N3 5 1 10 0 110.683 3.037 0.002 0.001 0.043 H31 C3 #6 H32 5 1 5 0 108.966 0.130 0.002 0.000 0.115 H32 C3 #6 H31 5 1 5 0 108.966 0.130 0.001 0.000 0.115 H31 C3 #6 H33 5 1 5 0 108.849 0.013 0.002 0.000 0.115 H33 C3 #6 H31 5 1 5 0 108.849 0.013 0.002 0.000 0.115 H32 C3 #6 H33 5 1 5 0 108.218 -0.618 0.001 0.000 0.115 H33 C3 #6 H32 5 1 5 0 108.218 -0.618 0.002 0.000 0.115 N3 C4 #7 O4 10 3 7 0 121.151 -6.001 0.035 -0.187 0.353 O4 C4 #7 N3 7 3 10 0 121.151 -6.001 0.017 -0.196 0.771 N3 C4 #7 C5 10 3 20 0 116.470 1.257 0.035 0.033 0.300 C5 C4 #7 N3 20 3 10 0 116.470 1.257 0.013 0.013 0.300 O4 C4 #7 C5 7 3 20 0 122.369 -7.122 0.017 -0.262 0.865 C5 C4 #7 O4 20 3 7 0 122.369 -7.122 0.013 0.043 -0.181 C4 C5 #9 F5 3 20 11 0 108.548 -1.301 0.013 -0.013 0.300 F5 C5 #9 C4 11 20 3 0 108.548 -1.301 0.015 -0.015 0.300 C4 C5 #9 C6 3 20 20 0 115.659 -2.614 0.013 -0.026 0.300 C6 C5 #9 C4 20 20 3 0 115.659 -2.614 0.013 -0.026 0.300 C4 C5 #9 C5_ 3 20 20 0 116.867 -1.406 0.013 -0.014 0.300 C5_ C5 #9 C4 20 20 3 0 116.867 -1.406 0.040 -0.042 0.300 F5 C5 #9 C6 11 20 20 0 112.317 -4.356 0.015 -0.050 0.300 C6 C5 #9 F5 20 20 11 0 112.317 -4.356 0.013 -0.043 0.300 F5 C5 #9 C5_ 11 20 20 0 114.358 -2.315 0.015 -0.027 0.300 C5_ C5 #9 F5 20 20 11 0 114.358 -2.315 0.040 -0.070 0.300 C6 C5 #9 C5_ 20 20 20 4 88.060 -2.234 0.013 -0.021 0.283 C5_ C5 #9 C6 20 20 20 4 88.060 -2.234 0.040 -0.063 0.283 N1 C6 #11 C5 10 20 20 0 114.846 1.676 0.023 0.029 0.300 C5 C6 #11 N1 20 20 10 0 114.846 1.676 0.013 0.017 0.300 N1 C6 #11 C6_ 10 20 20 0 117.800 4.630 0.023 0.080 0.300 C6_ C6 #11 N1 20 20 10 0 117.800 4.630 0.025 0.088 0.300 N1 C6 #11 H6 10 20 5 0 109.853 -2.157 0.023 -0.037 0.300 H6 C6 #11 N1 5 20 10 0 109.853 -2.157 0.004 -0.002 0.100 C5 C6 #11 C6_ 20 20 20 4 87.126 -3.168 0.013 -0.029 0.283 C6_ C6 #11 C5 20 20 20 4 87.126 -3.168 0.025 -0.057 0.283 C5 C6 #11 H6 20 20 5 0 112.760 -1.180 0.013 -0.003 0.079 H6 C6 #11 C5 5 20 20 0 112.760 -1.180 0.004 -0.001 0.101 C6_ C6 #11 H6 20 20 5 0 112.921 -1.019 0.025 -0.005 0.079 H6 C6 #11 C6_ 5 20 20 0 112.921 -1.019 0.004 -0.001 0.101 C1_ N1_ #12 C2_ 1 10 3 0 117.619 -1.981 0.021 0.002 -0.021 C2_ N1_ #12 C1_ 3 10 1 0 117.619 -1.981 0.019 -0.032 0.340 C1_ N1_ #12 C6_ 1 10 20 0 117.268 -2.411 0.021 -0.037 0.300 C6_ N1_ #12 C1_ 20 10 1 0 117.268 -2.411 0.017 -0.031 0.300 C2_ N1_ #12 C6_ 3 10 20 0 124.629 2.089 0.019 0.030 0.300 C6_ N1_ #12 C2_ 20 10 3 0 124.629 2.089 0.017 0.027 0.300 N1_ C1_ #13 H14 10 1 5 0 108.500 0.854 0.021 0.012 0.261 H14 C1_ #13 N1_ 5 1 10 0 108.500 0.854 0.001 0.000 0.043 N1_ C1_ #13 H15 10 1 5 0 110.528 2.882 0.021 0.039 0.261 H15 C1_ #13 N1_ 5 1 10 0 110.528 2.882 0.001 0.000 0.043 N1_ C1_ #13 H16 10 1 5 0 109.948 2.302 0.021 0.031 0.261 H16 C1_ #13 N1_ 5 1 10 0 109.948 2.302 0.001 0.000 0.043 H14 C1_ #13 H15 5 1 5 0 109.217 0.381 0.001 0.000 0.115 H15 C1_ #13 H14 5 1 5 0 109.217 0.381 0.001 0.000 0.115 H14 C1_ #13 H16 5 1 5 0 109.828 0.992 0.001 0.000 0.115 H16 C1_ #13 H14 5 1 5 0 109.828 0.992 0.001 0.000 0.115 H15 C1_ #13 H16 5 1 5 0 108.809 -0.027 0.001 0.000 0.115 H16 C1_ #13 H15 5 1 5 0 108.809 -0.027 0.001 0.000 0.115 N1_ C2_ #14 O2_ 10 3 7 0 121.081 -6.071 0.019 -0.101 0.353 O2_ C2_ #14 N1_ 7 3 10 0 121.081 -6.071 0.009 -0.108 0.771 N1_ C2_ #14 N3_ 10 3 10 0 116.732 1.809 0.019 0.090 1.050 N3_ C2_ #14 N1_ 10 3 10 0 116.732 1.809 0.024 0.113 1.050 O2_ C2_ #14 N3_ 7 3 10 0 122.187 -4.965 0.009 -0.089 0.771 N3_ C2_ #14 O2_ 10 3 7 0 122.187 -4.965 0.024 -0.104 0.353 C2_ N3_ #16 C3_ 3 10 1 0 116.579 -3.021 0.024 -0.061 0.340 C3_ N3_ #16 C2_ 1 10 3 0 116.579 -3.021 0.018 0.003 -0.021 C2_ N3_ #16 C4_ 3 10 3 0 126.278 6.004 0.024 -0.078 -0.219 C4_ N3_ #16 C2_ 3 10 3 0 126.278 6.004 0.032 -0.107 -0.219 C3_ N3_ #16 C4_ 1 10 3 0 116.432 -3.168 0.018 0.003 -0.021 C4_ N3_ #16 C3_ 3 10 1 0 116.432 -3.168 0.032 -0.088 0.340 N3_ C3_ #17 H34 10 1 5 0 111.362 3.716 0.018 0.043 0.261 H34 C3_ #17 N3_ 5 1 10 0 111.362 3.716 0.001 0.000 0.043 N3_ C3_ #17 H35 10 1 5 0 108.371 0.725 0.018 0.008 0.261 H35 C3_ #17 N3_ 5 1 10 0 108.371 0.725 0.002 0.000 0.043 N3_ C3_ #17 H36 10 1 5 0 110.735 3.089 0.018 0.036 0.261 H36 C3_ #17 N3_ 5 1 10 0 110.735 3.089 0.001 0.000 0.043 H34 C3_ #17 H35 5 1 5 0 109.104 0.268 0.001 0.000 0.115 H35 C3_ #17 H34 5 1 5 0 109.104 0.268 0.002 0.000 0.115 H34 C3_ #17 H36 5 1 5 0 108.329 -0.507 0.001 0.000 0.115 H36 C3_ #17 H34 5 1 5 0 108.329 -0.507 0.001 0.000 0.115 H35 C3_ #17 H36 5 1 5 0 108.897 0.061 0.002 0.000 0.115 H36 C3_ #17 H35 5 1 5 0 108.897 0.061 0.001 0.000 0.115 N3_ C4_ #18 O4_ 10 3 7 0 121.254 -5.898 0.032 -0.169 0.353 O4_ C4_ #18 N3_ 7 3 10 0 121.254 -5.898 0.017 -0.191 0.771 N3_ C4_ #18 C5_ 10 3 20 0 116.782 1.569 0.032 0.038 0.300 C5_ C4_ #18 N3_ 20 3 10 0 116.782 1.569 0.019 0.022 0.300 O4_ C4_ #18 C5_ 7 3 20 0 121.963 -7.529 0.017 -0.274 0.865 C5_ C4_ #18 O4_ 20 3 7 0 121.963 -7.529 0.019 0.064 -0.181 C5 C5_ #20 C4_ 20 20 3 0 116.662 -1.611 0.040 -0.049 0.300 C4_ C5_ #20 C5 3 20 20 0 116.662 -1.611 0.019 -0.023 0.300 C5 C5_ #20 F5_ 20 20 11 0 115.270 -1.403 0.040 -0.042 0.300 F5_ C5_ #20 C5 11 20 20 0 115.270 -1.403 0.012 -0.012 0.300 C5 C5_ #20 C6_ 20 20 20 4 86.853 -3.441 0.040 -0.098 0.283 C6_ C5_ #20 C5 20 20 20 4 86.853 -3.441 0.006 -0.015 0.283 C4_ C5_ #20 F5_ 3 20 11 0 108.018 -1.831 0.019 -0.026 0.300 F5_ C5_ #20 C4_ 11 20 3 0 108.018 -1.831 0.012 -0.016 0.300 C4_ C5_ #20 C6_ 3 20 20 0 115.088 -3.185 0.019 -0.045 0.300 C6_ C5_ #20 C4_ 20 20 3 0 115.088 -3.185 0.006 -0.015 0.300 F5_ C5_ #20 C6_ 11 20 20 0 113.994 -2.679 0.012 -0.024 0.300 C6_ C5_ #20 F5_ 20 20 11 0 113.994 -2.679 0.006 -0.012 0.300 C6 C6_ #22 N1_ 20 20 10 0 117.905 4.735 0.025 0.090 0.300 N1_ C6_ #22 C6 10 20 20 0 117.905 4.735 0.017 0.061 0.300 C6 C6_ #22 C5_ 20 20 20 4 88.842 -1.452 0.025 -0.026 0.283 C5_ C6_ #22 C6 20 20 20 4 88.842 -1.452 0.006 -0.006 0.283 C6 C6_ #22 H6_ 20 20 5 0 112.050 -1.890 0.025 -0.010 0.079 H6_ C6_ #22 C6 5 20 20 0 112.050 -1.890 0.007 -0.003 0.101 N1_ C6_ #22 C5_ 10 20 20 0 114.873 1.703 0.017 0.022 0.300 C5_ C6_ #22 N1_ 20 20 10 0 114.873 1.703 0.006 0.008 0.300 N1_ C6_ #22 H6_ 10 20 5 0 110.551 -1.459 0.017 -0.019 0.300 H6_ C6_ #22 N1_ 5 20 10 0 110.551 -1.459 0.007 -0.003 0.100 C5_ C6_ #22 H6_ 20 20 5 0 111.003 -2.937 0.006 -0.004 0.079 H6_ C6_ #22 C5_ 5 20 20 0 111.003 -2.937 0.007 -0.005 0.101 TOTAL STRETCH-BEND STRAIN ENERGY = -2.4931 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C6 #11 1 10 3 20 -10.413 -0.048 -0.020 C1 N1 C6 C2 #3 1 10 20 3 10.533 -0.049 -0.020 C2 N1 C6 C1 #2 3 10 20 1 -11.407 -0.057 -0.020 N1 C2 O2 N3 #5 10 3 7 10 -0.216 0.000 0.113 N1 C2 N3 O2 #4 10 3 10 7 0.209 0.000 0.113 O2 C2 N3 N1 #1 7 3 10 10 -0.220 0.000 0.113 C2 N3 C3 C4 #7 3 10 1 3 -3.758 -0.006 -0.020 C2 N3 C4 C3 #6 3 10 3 1 4.212 -0.008 -0.020 C3 N3 C4 C2 #3 1 10 3 3 -3.727 -0.006 -0.020 N3 C4 O4 C5 #9 10 3 7 20 -0.999 0.003 0.129 N3 C4 C5 O4 #8 10 3 20 7 0.955 0.003 0.129 O4 C4 C5 N3 #5 7 3 20 10 -1.013 0.003 0.129 C1_ N1_ C2_ C6_ #22 1 10 3 20 6.755 -0.020 -0.020 C1_ N1_ C6_ C2_ #14 1 10 20 3 -6.733 -0.020 -0.020 C2_ N1_ C6_ C1_ #13 3 10 20 1 7.277 -0.023 -0.020 N1_ C2_ O2_ N3_ #16 10 3 7 10 0.059 0.000 0.113 N1_ C2_ N3_ O2_ #15 10 3 10 7 0.000 0.000 0.113 O2_ C2_ N3_ N1_ #12 7 3 10 10 0.060 0.000 0.113 C2_ N3_ C3_ C4_ #18 3 10 1 3 8.093 -0.029 -0.020 C2_ N3_ C4_ C3_ #17 3 10 3 1 -8.985 -0.035 -0.020 C3_ N3_ C4_ C2_ #14 1 10 3 3 8.083 -0.029 -0.020 N3_ C4_ O4_ C5_ #20 10 3 7 20 -0.276 0.000 0.129 N3_ C4_ C5_ O4_ #19 10 3 20 7 0.264 0.000 0.129 O4_ C4_ C5_ N3_ #16 7 3 20 10 -0.278 0.000 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3199 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #3 N3 #5 C3 10 3 10 1 0 -177.960 0.008 0.000 6.000 0.000 N1 C2 #3 N3 #5 C4 10 3 10 3 0 -2.680 0.013 0.000 6.000 0.000 N1 C6 #11 C5 #9 C4 10 20 20 3 0 21.938 0.141 0.000 0.000 0.200 N1 C6 #11 C5 #9 F5 10 20 20 11 0 147.295 0.114 0.000 0.000 0.200 N1 C6 #11 C5 #9 C5_ 10 20 20 20 0 -97.100 0.136 0.000 0.000 0.200 N1 C6 #11 C6_ #22 N1_ 10 20 20 10 0 -23.886 0.131 0.000 0.000 0.200 N1 C6 #11 C6_ #22 C5_ 10 20 20 20 0 93.845 0.120 0.000 0.000 0.200 N1 C6 #11 C6_ #22 H6_ 10 20 20 5 0 -153.908 0.080 0.000 0.000 0.200 C1 N1 #1 C2 #3 O2 1 10 3 7 0 -6.625 -0.377 -0.319 6.294 -0.147 C1 N1 #1 C2 #3 N3 1 10 3 10 0 173.132 0.086 0.000 6.000 0.000 C1 N1 #1 C6 #11 C5 1 10 20 20 0 176.838 0.000 0.000 0.000 0.000 C1 N1 #1 C6 #11 C6_ 1 10 20 20 0 76.371 0.000 0.000 0.000 0.000 C1 N1 #1 C6 #11 H6 1 10 20 5 0 -54.812 0.000 0.000 0.000 0.000 C2 N1 #1 C1 #2 H11 3 10 1 5 0 66.062 -0.336 -2.099 1.363 0.021 C2 N1 #1 C1 #2 H12 3 10 1 5 0 -53.044 -0.809 -2.099 1.363 0.021 C2 N1 #1 C1 #2 H13 3 10 1 5 0 -173.087 0.013 -2.099 1.363 0.021 C2 N1 #1 C6 #11 C5 3 10 20 20 0 -16.054 0.000 0.000 0.000 0.000 C2 N1 #1 C6 #11 C6_ 3 10 20 20 0 -116.521 0.000 0.000 0.000 0.000 C2 N1 #1 C6 #11 H6 3 10 20 5 0 112.296 0.000 0.000 0.000 0.000 C2 N3 #5 C3 #6 H31 3 10 1 5 0 93.477 0.385 -2.099 1.363 0.021 C2 N3 #5 C3 #6 H32 3 10 1 5 0 -26.566 -1.703 -2.099 1.363 0.021 C2 N3 #5 C3 #6 H33 3 10 1 5 0 -147.318 0.243 -2.099 1.363 0.021 C2 N3 #5 C4 #7 O4 3 10 3 7 0 -168.722 -0.027 0.776 -0.585 -0.145 C2 N3 #5 C4 #7 C5 3 10 3 20 0 10.162 0.187 0.000 6.000 0.000 O2 C2 #3 N1 #1 C6 7 3 10 20 0 -173.881 0.068 0.000 6.000 0.000 O2 C2 #3 N3 #5 C3 7 3 10 1 0 1.793 -0.459 -0.319 6.294 -0.147 O2 C2 #3 N3 #5 C4 7 3 10 3 0 177.073 -0.002 0.776 -0.585 -0.145 N3 C2 #3 N1 #1 C6 10 3 10 20 0 5.876 0.063 0.000 6.000 0.000 N3 C4 #7 C5 #9 F5 10 3 20 11 0 -146.816 -0.175 0.000 0.000 -0.300 N3 C4 #7 C5 #9 C6 10 3 20 20 0 -19.548 -0.228 0.000 0.000 -0.300 N3 C4 #7 C5 #9 C5_ 10 3 20 20 0 82.064 -0.089 0.000 0.000 -0.300 C3 N3 #5 C4 #7 O4 1 10 3 7 0 6.598 -0.378 -0.319 6.294 -0.147 C3 N3 #5 C4 #7 C5 1 10 3 20 0 -174.519 0.055 0.000 6.000 0.000 C4 N3 #5 C3 #6 H31 3 10 1 5 0 -82.346 0.156 -2.099 1.363 0.021 C4 N3 #5 C3 #6 H32 3 10 1 5 0 157.610 0.125 -2.099 1.363 0.021 C4 N3 #5 C3 #6 H33 3 10 1 5 0 36.859 -1.392 -2.099 1.363 0.021 C4 C5 #9 C6 #11 C6_ 3 20 20 20 0 141.368 0.000 0.000 0.000 0.000 C4 C5 #9 C6 #11 H6 3 20 20 5 0 -104.940 0.071 0.000 0.000 0.083 C4 C5 #9 C5_ #20 C4_ 3 20 20 3 0 -23.985 0.131 0.000 0.000 0.200 C4 C5 #9 C5_ #20 F5_ 3 20 20 11 0 104.316 0.168 0.000 0.000 0.200 C4 C5 #9 C5_ #20 C6_ 3 20 20 20 0 -140.572 0.000 0.000 0.000 0.000 O4 C4 #7 C5 #9 F5 7 3 20 11 0 32.053 0.291 0.000 0.400 0.400 O4 C4 #7 C5 #9 C6 7 3 20 20 0 159.321 0.000 0.000 0.000 0.000 O4 C4 #7 C5 #9 C5_ 7 3 20 20 0 -99.068 0.000 0.000 0.000 0.000 C5 C6 #11 C6_ #22 N1_ 20 20 20 10 0 -140.574 0.147 0.000 0.000 0.200 C5 C6 #11 C6_ #22 C5_ 20 20 20 20 4 -22.843 0.000 0.000 0.000 0.000 C5 C6 #11 C6_ #22 H6_ 20 20 20 5 0 89.403 0.120 -0.057 0.000 0.307 C5 C5_ #20 C4_ #18 N3_ 20 20 3 10 0 -114.349 -0.293 0.000 0.000 -0.300 C5 C5_ #20 C4_ #18 O4_ 20 20 3 7 0 65.339 0.000 0.000 0.000 0.000 C5 C5_ #20 C6_ #22 C6 20 20 20 20 4 22.436 0.000 0.000 0.000 0.000 C5 C5_ #20 C6_ #22 N1_ 20 20 20 10 0 142.872 0.136 0.000 0.000 0.200 C5 C5_ #20 C6_ #22 H6_ 20 20 20 5 0 -90.796 0.132 -0.057 0.000 0.307 F5 C5 #9 C6 #11 C6_ 11 20 20 20 0 -93.275 0.117 0.000 0.000 0.200 F5 C5 #9 C6 #11 H6 11 20 20 5 0 20.417 0.148 0.000 0.000 0.200 F5 C5 #9 C5_ #20 C4_ 11 20 20 3 0 -152.358 0.088 0.000 0.000 0.200 F5 C5 #9 C5_ #20 F5_ 11 20 20 11 0 -24.058 0.131 0.000 0.000 0.200 F5 C5 #9 C5_ #20 C6_ 11 20 20 20 0 91.055 0.106 0.000 0.000 0.200 C6 N1 #1 C1 #2 H11 20 10 1 5 0 -125.702 0.293 0.000 0.000 0.300 C6 N1 #1 C1 #2 H12 20 10 1 5 0 115.191 0.295 0.000 0.000 0.300 C6 N1 #1 C1 #2 H13 20 10 1 5 0 -4.852 0.295 0.000 0.000 0.300 C6 C5 #9 C5_ #20 C4_ 20 20 20 3 0 93.955 0.000 0.000 0.000 0.000 C6 C5 #9 C5_ #20 F5_ 20 20 20 11 0 -137.745 0.160 0.000 0.000 0.200 C6 C5 #9 C5_ #20 C6_ 20 20 20 20 4 -22.633 0.000 0.000 0.000 0.000 C6 C6_ #22 N1_ #12 C1_ 20 20 10 1 0 -101.793 0.000 0.000 0.000 0.000 C6 C6_ #22 N1_ #12 C2_ 20 20 10 3 0 86.399 0.000 0.000 0.000 0.000 C6 C6_ #22 C5_ #20 C4_ 20 20 20 3 0 -95.629 0.000 0.000 0.000 0.000 C6 C6_ #22 C5_ #20 F5_ 20 20 20 11 0 138.763 0.156 0.000 0.000 0.200 N1_ C2_ #14 N3_ #16 C3_ 10 3 10 1 0 -172.897 0.092 0.000 6.000 0.000 N1_ C2_ #14 N3_ #16 C4_ 10 3 10 3 0 17.161 0.522 0.000 6.000 0.000 N1_ C6_ #22 C6 #11 H6 10 20 20 5 0 105.888 0.174 0.000 0.000 0.200 N1_ C6_ #22 C5_ #20 C4_ 10 20 20 3 0 24.808 0.127 0.000 0.000 0.200 N1_ C6_ #22 C5_ #20 F5_ 10 20 20 11 0 -100.800 0.154 0.000 0.000 0.200 C1_ N1_ #12 C2_ #14 O2_ 1 10 3 7 0 3.780 -0.437 -0.319 6.294 -0.147 C1_ N1_ #12 C2_ #14 N3_ 1 10 3 10 0 -176.154 0.027 0.000 6.000 0.000 C1_ N1_ #12 C6_ #22 C5_ 1 10 20 20 0 155.480 0.000 0.000 0.000 0.000 C1_ N1_ #12 C6_ #22 H6_ 1 10 20 5 0 28.916 0.000 0.000 0.000 0.000 C2_ N1_ #12 C1_ #13 H14 3 10 1 5 0 79.088 0.071 -2.099 1.363 0.021 C2_ N1_ #12 C1_ #13 H15 3 10 1 5 0 -40.641 -1.263 -2.099 1.363 0.021 C2_ N1_ #12 C1_ #13 H16 3 10 1 5 0 -160.783 0.094 -2.099 1.363 0.021 C2_ N1_ #12 C6_ #22 C5_ 3 10 20 20 0 -16.328 0.000 0.000 0.000 0.000 C2_ N1_ #12 C6_ #22 H6_ 3 10 20 5 0 -142.891 0.000 0.000 0.000 0.000 C2_ N3_ #16 C3_ #17 H34 3 10 1 5 0 29.688 -1.616 -2.099 1.363 0.021 C2_ N3_ #16 C3_ #17 H35 3 10 1 5 0 -90.326 0.330 -2.099 1.363 0.021 C2_ N3_ #16 C3_ #17 H36 3 10 1 5 0 150.293 0.207 -2.099 1.363 0.021 C2_ N3_ #16 C4_ #18 O4_ 3 10 3 7 0 173.410 -0.009 0.776 -0.585 -0.145 C2_ N3_ #16 C4_ #18 C5_ 3 10 3 20 0 -6.899 0.087 0.000 6.000 0.000 O2_ C2_ #14 N1_ #12 C6_ 7 3 10 20 0 175.561 0.036 0.000 6.000 0.000 O2_ C2_ #14 N3_ #16 C3_ 7 3 10 1 0 7.170 -0.362 -0.319 6.294 -0.147 O2_ C2_ #14 N3_ #16 C4_ 7 3 10 3 0 -162.772 -0.061 0.776 -0.585 -0.145 N3_ C2_ #14 N1_ #12 C6_ 10 3 10 20 0 -4.373 0.035 0.000 6.000 0.000 N3_ C4_ #18 C5_ #20 F5_ 10 3 20 11 0 113.919 -0.292 0.000 0.000 -0.300 N3_ C4_ #18 C5_ #20 C6_ 10 3 20 20 0 -14.722 -0.258 0.000 0.000 -0.300 C3_ N3_ #16 C4_ #18 O4_ 1 10 3 7 0 3.455 -0.442 -0.319 6.294 -0.147 C3_ N3_ #16 C4_ #18 C5_ 1 10 3 20 0 -176.854 0.018 0.000 6.000 0.000 C4_ N3_ #16 C3_ #17 H34 3 10 1 5 0 -159.358 0.108 -2.099 1.363 0.021 C4_ N3_ #16 C3_ #17 H35 3 10 1 5 0 80.629 0.112 -2.099 1.363 0.021 C4_ N3_ #16 C3_ #17 H36 3 10 1 5 0 -38.752 -1.328 -2.099 1.363 0.021 C4_ C5_ #20 C6_ #22 H6_ 3 20 20 5 0 151.139 0.039 0.000 0.000 0.083 O4_ C4_ #18 C5_ #20 F5_ 7 3 20 11 0 -66.392 0.347 0.000 0.400 0.400 O4_ C4_ #18 C5_ #20 C6_ 7 3 20 20 0 164.967 0.000 0.000 0.000 0.000 C5_ C5 #9 C6 #11 C6_ 20 20 20 20 4 22.331 0.000 0.000 0.000 0.000 C5_ C5 #9 C6 #11 H6 20 20 20 5 0 136.023 0.248 -0.057 0.000 0.307 C5_ C6_ #22 C6 #11 H6 20 20 20 5 0 -136.380 0.246 -0.057 0.000 0.307 F5_ C5_ #20 C6_ #22 H6_ 11 20 20 5 0 25.531 0.123 0.000 0.000 0.200 C6_ N1_ #12 C1_ #13 H14 20 10 1 5 0 -93.308 0.176 0.000 0.000 0.300 C6_ N1_ #12 C1_ #13 H15 20 10 1 5 0 146.963 0.174 0.000 0.000 0.300 C6_ N1_ #12 C1_ #13 H16 20 10 1 5 0 26.821 0.175 0.000 0.000 0.300 H6 C6 #11 C6_ #22 H6_ 5 20 20 5 0 -24.134 0.276 0.000 0.000 0.424 TOTAL TORSION STRAIN ENERGY = -3.2331 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -144.002 30.960 80.983 -50.024 -169.765 -5.196 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #4 C1 #2 2.679 1.861 3.026 -1.164 -15.613 3.747 0.067 N3 #5 C1 #2 3.687 -0.058 0.148 -0.206 -8.402 3.914 0.070 C3 #6 N1 #1 3.691 -0.058 0.147 -0.205 -11.691 3.914 0.070 C3 #6 O2 #4 2.720 1.556 2.612 -1.056 -15.379 3.747 0.067 C4 #7 N1 #1 2.877 1.514 2.577 -1.063 -28.730 3.938 0.070 C4 #7 C1 #2 4.326 -0.054 0.022 -0.076 13.139 3.961 0.068 C4 #7 O2 #4 3.615 -0.061 0.114 -0.174 -22.348 3.776 0.066 O4 #8 N1 #1 4.105 -0.054 0.019 -0.073 26.656 3.717 0.070 O4 #8 C2 #3 3.605 -0.060 0.118 -0.178 -26.798 3.776 0.066 O4 #8 C3 #6 2.694 1.743 2.865 -1.123 -15.525 3.747 0.067 C5 #9 C1 #2 3.882 -0.068 0.081 -0.149 6.672 3.938 0.068 C5 #9 C2 #3 2.955 1.132 2.036 -0.903 20.073 3.961 0.068 C5 #9 O2 #4 4.186 -0.049 0.016 -0.064 -15.685 3.747 0.067 C5 #9 C3 #6 3.828 -0.066 0.097 -0.163 6.764 3.938 0.068 F5 #10 N1 #1 3.662 -0.054 0.040 -0.093 11.697 3.568 0.055 F5 #10 N3 #5 3.570 -0.055 0.055 -0.110 8.613 3.568 0.055 F5 #10 O4 #8 2.728 0.201 0.669 -0.467 15.226 3.287 0.070 C6 #11 O2 #4 3.654 -0.065 0.091 -0.157 -8.622 3.747 0.067 C6 #11 N3 #5 2.874 1.425 2.456 -1.031 -8.051 3.914 0.070 C6 #11 C3 #6 4.326 -0.053 0.020 -0.073 5.124 3.938 0.068 C6 #11 O4 #8 3.740 -0.067 0.068 -0.135 -8.427 3.747 0.067 N1_ #12 N1 #1 2.980 0.843 1.654 -0.812 28.140 3.890 0.072 N1_ #12 C1 #2 3.181 0.312 0.848 -0.537 -18.044 3.914 0.070 N1_ #12 C2 #3 4.100 -0.066 0.041 -0.107 -32.302 3.938 0.070 N1_ #12 C5 #9 3.440 0.022 0.346 -0.324 -14.658 3.914 0.070 C1_ #13 N1 #1 3.955 -0.069 0.061 -0.130 -14.558 3.914 0.070 C1_ #13 C1 #2 3.698 -0.055 0.150 -0.204 7.979 3.938 0.068 C1_ #13 C6 #11 3.535 -0.014 0.260 -0.274 4.690 3.938 0.068 C2_ #14 N1 #1 3.398 0.064 0.429 -0.364 -38.885 3.938 0.070 C2_ #14 C1 #2 3.608 -0.031 0.218 -0.249 18.796 3.961 0.068 C2_ #14 C2 #3 4.172 -0.063 0.037 -0.100 37.451 3.984 0.068 C2_ #14 C5 #9 4.061 -0.066 0.049 -0.115 19.564 3.961 0.068 C2_ #14 C6 #11 3.452 0.039 0.371 -0.332 11.042 3.961 0.068 O2_ #15 C1 #2 4.228 -0.046 0.014 -0.060 -13.279 3.747 0.067 O2_ #15 C1_ #13 2.710 1.626 2.706 -1.081 -15.435 3.747 0.067 N3_ #16 N1 #1 3.335 0.085 0.478 -0.393 24.114 3.890 0.072 N3_ #16 C1 #2 3.977 -0.069 0.057 -0.126 -10.396 3.914 0.070 N3_ #16 C2 #3 3.676 -0.053 0.166 -0.218 -25.831 3.938 0.070 N3_ #16 O2 #4 4.296 -0.043 0.011 -0.054 18.297 3.717 0.070 N3_ #16 N3 #5 3.968 -0.071 0.056 -0.127 14.586 3.890 0.072 N3_ #16 C4 #7 4.100 -0.066 0.041 -0.107 -19.397 3.938 0.070 N3_ #16 C5 #9 3.644 -0.051 0.172 -0.223 -9.942 3.914 0.070 N3_ #16 C6 #11 3.493 -0.005 0.288 -0.293 -8.860 3.914 0.070 N3_ #16 C1_ #13 3.695 -0.059 0.145 -0.204 -8.385 3.914 0.070 C3_ #17 N1 #1 4.366 -0.051 0.017 -0.068 -13.204 3.914 0.070 C3_ #17 C2 #3 4.371 -0.052 0.019 -0.071 15.553 3.961 0.068 C3_ #17 N1_ #12 3.680 -0.057 0.152 -0.209 -11.725 3.914 0.070 C3_ #17 O2_ #15 2.715 1.590 2.658 -1.068 -15.406 3.747 0.067 C4_ #18 N1 #1 3.264 0.209 0.682 -0.473 -33.834 3.938 0.070 C4_ #18 C1 #2 4.337 -0.054 0.021 -0.075 13.107 3.961 0.068 C4_ #18 C2 #3 3.439 0.061 0.414 -0.353 37.887 3.984 0.068 C4_ #18 O2 #4 4.328 -0.043 0.011 -0.054 -24.945 3.776 0.066 C4_ #18 N3 #5 3.248 0.231 0.718 -0.487 -24.403 3.938 0.070 C4_ #18 C3 #6 4.245 -0.058 0.028 -0.086 13.389 3.961 0.068 C4_ #18 C4 #7 3.013 0.942 1.769 -0.827 27.066 3.984 0.068 C4_ #18 O4 #8 3.813 -0.065 0.058 -0.123 -28.272 3.776 0.066 C4_ #18 F5 #10 3.804 -0.047 0.028 -0.075 -11.110 3.638 0.050 C4_ #18 C6 #11 3.075 0.653 1.353 -0.700 10.347 3.961 0.068 C4_ #18 N1_ #12 2.870 1.557 2.635 -1.078 -28.794 3.938 0.070 C4_ #18 C1_ #13 4.311 -0.055 0.023 -0.078 13.185 3.961 0.068 C4_ #18 O2_ #15 3.591 -0.058 0.124 -0.182 -22.500 3.776 0.066 O4_ #19 N1 #1 4.043 -0.057 0.023 -0.081 27.057 3.717 0.070 O4_ #19 C2 #3 3.810 -0.065 0.059 -0.124 -33.836 3.776 0.066 O4_ #19 N3 #5 3.254 0.030 0.362 -0.333 24.068 3.717 0.070 O4_ #19 C3 #6 3.865 -0.064 0.045 -0.109 -14.509 3.747 0.067 O4_ #19 C4 #7 3.028 0.375 0.926 -0.551 -35.487 3.776 0.066 O4_ #19 O4 #8 3.500 -0.076 0.074 -0.150 30.392 3.493 0.076 O4_ #19 C5 #9 3.207 0.083 0.449 -0.366 -15.297 3.747 0.067 O4_ #19 C6 #11 3.978 -0.059 0.031 -0.090 -10.574 3.747 0.067 O4_ #19 N1_ #12 4.107 -0.054 0.019 -0.073 26.644 3.717 0.070 O4_ #19 C2_ #14 3.601 -0.059 0.120 -0.179 -26.826 3.776 0.066 O4_ #19 C3_ #17 2.703 1.676 2.775 -1.099 -15.474 3.747 0.067 C5_ #20 N1 #1 3.035 0.684 1.411 -0.727 -16.580 3.914 0.070 C5_ #20 C1 #2 4.179 -0.060 0.031 -0.092 8.271 3.938 0.068 C5_ #20 C2 #3 3.603 -0.030 0.222 -0.251 22.018 3.961 0.068 C5_ #20 N3 #5 3.365 0.074 0.448 -0.374 -10.754 3.914 0.070 C5_ #20 O4 #8 3.464 -0.044 0.178 -0.222 -14.179 3.747 0.067 C5_ #20 C1_ #13 3.826 -0.066 0.098 -0.164 6.768 3.938 0.068 C5_ #20 C2_ #14 2.939 1.215 2.151 -0.936 20.183 3.961 0.068 C5_ #20 O2_ #15 4.153 -0.050 0.017 -0.068 -15.809 3.747 0.067 C5_ #20 C3_ #17 3.840 -0.066 0.093 -0.160 6.744 3.938 0.068 F5_ #21 C4 #7 3.512 -0.048 0.079 -0.127 -12.023 3.638 0.050 F5_ #21 F5 #10 2.757 -0.050 0.224 -0.273 7.879 2.992 0.080 F5_ #21 C6 #11 3.326 -0.033 0.141 -0.174 -4.946 3.604 0.052 F5_ #21 N1_ #12 3.357 -0.045 0.120 -0.165 12.748 3.568 0.055 F5_ #21 C2_ #14 3.753 -0.048 0.034 -0.082 -17.955 3.638 0.050 F5_ #21 N3_ #16 3.363 -0.046 0.117 -0.163 9.134 3.568 0.055 F5_ #21 O4_ #19 2.929 -0.003 0.292 -0.295 14.201 3.287 0.070 C6_ #22 C1 #2 3.316 0.138 0.552 -0.414 4.996 3.938 0.068 C6_ #22 C2 #3 3.684 -0.049 0.169 -0.217 10.355 3.961 0.068 C6_ #22 N3 #5 3.951 -0.069 0.062 -0.131 -7.846 3.914 0.070 C6_ #22 C4 #7 3.498 0.012 0.316 -0.304 9.112 3.961 0.068 C6_ #22 F5 #10 2.852 0.369 0.842 -0.472 -5.755 3.604 0.052 C6_ #22 O2_ #15 3.649 -0.065 0.093 -0.158 -8.636 3.747 0.067 C6_ #22 N3_ #16 2.853 1.557 2.636 -1.080 -8.109 3.914 0.070 C6_ #22 C3_ #17 4.304 -0.054 0.021 -0.076 5.150 3.938 0.068 C6_ #22 O4_ #19 3.741 -0.067 0.068 -0.135 -8.426 3.747 0.067 H11 #23 C2 #3 2.735 0.407 0.752 -0.345 0.000 3.633 0.027 H11 #23 O2 #4 2.689 0.136 0.399 -0.263 0.000 3.280 0.036 H11 #23 C6 #11 3.258 -0.010 0.097 -0.107 0.000 3.599 0.028 H11 #23 N1_ #12 3.225 -0.011 0.103 -0.114 0.000 3.563 0.030 H11 #23 C1_ #13 3.759 -0.026 0.016 -0.042 0.000 3.599 0.028 H11 #23 C2_ #14 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027 H11 #23 N3_ #16 3.637 -0.029 0.023 -0.052 0.000 3.563 0.030 H11 #23 C6_ #22 3.748 -0.026 0.017 -0.043 0.000 3.599 0.028 H12 #24 C2 #3 2.648 0.614 1.038 -0.425 0.000 3.633 0.027 H12 #24 O2 #4 2.602 0.248 0.573 -0.325 0.000 3.280 0.036 H12 #24 C6 #11 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 H13 #25 C2 #3 3.345 -0.017 0.078 -0.094 0.000 3.633 0.027 H13 #25 C6 #11 2.549 0.872 1.393 -0.521 0.000 3.599 0.028 H13 #25 N1_ #12 2.847 0.180 0.435 -0.255 0.000 3.563 0.030 H13 #25 C1_ #13 2.976 0.088 0.281 -0.193 0.000 3.599 0.028 H13 #25 C2_ #14 3.599 -0.027 0.031 -0.058 0.000 3.633 0.027 H13 #25 C6_ #22 3.063 0.042 0.202 -0.160 0.000 3.599 0.028 H31 #26 C2 #3 2.944 0.130 0.345 -0.215 0.000 3.633 0.027 H31 #26 O2 #4 3.154 -0.034 0.059 -0.093 0.000 3.280 0.036 H31 #26 C4 #7 2.852 0.223 0.487 -0.264 0.000 3.633 0.027 H31 #26 O4 #8 2.920 -0.001 0.154 -0.154 0.000 3.280 0.036 H32 #27 C2 #3 2.553 0.930 1.466 -0.536 0.000 3.633 0.027 H32 #27 O2 #4 2.360 0.939 1.547 -0.607 0.000 3.280 0.036 H32 #27 C4 #7 3.335 -0.016 0.080 -0.096 0.000 3.633 0.027 H33 #28 C2 #3 3.292 -0.010 0.094 -0.104 0.000 3.633 0.027 H33 #28 C4 #7 2.568 0.873 1.390 -0.516 0.000 3.633 0.027 H33 #28 O4 #8 2.433 0.651 1.151 -0.500 0.000 3.280 0.036 H33 #28 O4_ #19 3.545 -0.030 0.013 -0.043 0.000 3.280 0.036 H6 #29 C1 #2 2.754 0.333 0.652 -0.318 0.000 3.599 0.028 H6 #29 C2 #3 3.205 0.006 0.130 -0.124 0.000 3.633 0.027 H6 #29 N3 #5 3.574 -0.030 0.029 -0.058 0.000 3.563 0.030 H6 #29 C4 #7 3.258 -0.005 0.107 -0.112 0.000 3.633 0.027 H6 #29 F5 #10 2.526 0.069 0.303 -0.235 0.000 2.981 0.040 H6 #29 N1_ #12 3.249 -0.014 0.094 -0.108 0.000 3.563 0.030 H6 #29 C1_ #13 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028 H6 #29 C5_ #20 3.066 0.041 0.200 -0.159 0.000 3.599 0.028 H6 #29 H13 #25 2.531 0.031 0.153 -0.122 0.000 2.970 0.022 H14 #30 C2_ #14 2.845 0.232 0.500 -0.268 0.000 3.633 0.027 H14 #30 O2_ #15 2.967 -0.012 0.127 -0.139 0.000 3.280 0.036 H14 #30 C6_ #22 3.015 0.065 0.243 -0.177 0.000 3.599 0.028 H15 #31 C1 #2 3.644 -0.028 0.024 -0.052 0.000 3.599 0.028 H15 #31 C2_ #14 2.611 0.723 1.187 -0.464 0.000 3.633 0.027 H15 #31 O2_ #15 2.455 0.580 1.053 -0.473 0.000 3.280 0.036 H15 #31 C6_ #22 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028 H15 #31 H13 #25 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022 H16 #32 C1 #2 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028 H16 #32 C6 #11 3.335 -0.019 0.073 -0.092 0.000 3.599 0.028 H16 #32 C2_ #14 3.328 -0.015 0.083 -0.097 0.000 3.633 0.027 H16 #32 C6_ #22 2.577 0.770 1.256 -0.486 0.000 3.599 0.028 H16 #32 H13 #25 2.678 -0.006 0.078 -0.085 0.000 2.970 0.022 H34 #33 C2_ #14 2.552 0.935 1.472 -0.537 0.000 3.633 0.027 H34 #33 O2_ #15 2.406 0.745 1.281 -0.536 0.000 3.280 0.036 H34 #33 C4_ #18 3.337 -0.016 0.080 -0.096 0.000 3.633 0.027 H35 #34 C2_ #14 2.917 0.153 0.381 -0.228 0.000 3.633 0.027 H35 #34 O2_ #15 3.054 -0.026 0.089 -0.115 0.000 3.280 0.036 H35 #34 C4_ #18 2.846 0.230 0.498 -0.268 0.000 3.633 0.027 H35 #34 O4_ #19 2.972 -0.014 0.124 -0.137 0.000 3.280 0.036 H36 #35 C2_ #14 3.299 -0.011 0.092 -0.103 0.000 3.633 0.027 H36 #35 C4_ #18 2.588 0.802 1.293 -0.492 0.000 3.633 0.027 H36 #35 O4_ #19 2.418 0.702 1.221 -0.520 0.000 3.280 0.036 H6_ #36 N1 #1 3.491 -0.029 0.038 -0.068 0.000 3.563 0.030 H6_ #36 C5 #9 2.633 0.599 1.023 -0.424 0.000 3.599 0.028 H6_ #36 F5 #10 2.826 -0.035 0.079 -0.113 0.000 2.981 0.040 H6_ #36 C1_ #13 2.605 0.680 1.133 -0.454 0.000 3.599 0.028 H6_ #36 C2_ #14 3.355 -0.018 0.075 -0.092 0.000 3.633 0.027 H6_ #36 N3_ #16 3.819 -0.026 0.012 -0.038 0.000 3.563 0.030 H6_ #36 C4_ #18 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027 H6_ #36 F5_ #21 2.538 0.059 0.287 -0.228 0.000 2.981 0.040 H6_ #36 H6 #29 2.429 0.085 0.244 -0.159 0.000 2.970 0.022 H6_ #36 H14 #30 2.871 -0.021 0.033 -0.054 0.000 2.970 0.022 H6_ #36 H16 #32 2.404 0.104 0.274 -0.170 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: O-METHYL-THIOCARBAMATE (AT -150 DEG.C) 981051408 New Structure Name/Conformational Index: CONFAM ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C C1 #2 C=SN C2 #3 CR O1 #4 OC=S N1 #5 NC=S H1 #6 HC H2 #7 HC H3 #8 HC H4 #9 HNCS H5 #10 HNCS OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 C1 #2 3 C2 #3 1 O1 #4 6 N1 #5 10 H1 #6 5 H2 #7 5 H3 #8 5 H4 #9 28 H5 #10 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 N1 #5 0.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 C1 #2 0.590 C2 #3 0.280 O1 #4 -0.430 N1 #5 -0.800 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.370 H5 #10 0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -44.68385 Bond Stretching 0.34950 Angle Bending 6.36005 Out-of-Plane Bending 0.00000 Stretch-Bend -0.21798 Bond Torsion Rotatable Bonds 0.83805 Ring Bonds 0.00000 Total Torsion 0.83805 Nonbonded vdW Repulsion 10.51420 vdW Attraction -4.68866 Net vdW 5.82554 Electrostatic -57.83900 RMS gradient = 2.15E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 16 3 0 1.654 1.665 -0.011 0.045 4.735 C1 #2 O1 #4 3 6 0 1.352 1.355 -0.003 0.005 5.801 C1 #2 N1 #5 3 10 0 1.353 1.369 -0.016 0.117 5.829 C2 #3 O1 #4 1 6 0 1.439 1.418 0.021 0.160 5.047 C2 #3 H1 #6 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #3 H2 #7 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #3 H3 #8 1 5 0 1.094 1.093 0.001 0.000 4.766 N1 #5 H4 #9 10 28 0 1.010 1.015 -0.005 0.012 6.663 N1 #5 H5 #10 10 28 0 1.010 1.015 -0.005 0.010 6.663 TOTAL BOND STRAIN ENERGY = 0.3495 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 C1 #2 O1 16 3 6 0 126.202 116.317 9.885 2.531 1.269 S1 C1 #2 N1 16 3 10 0 122.833 123.150 -0.317 0.002 1.005 O1 C1 #2 N1 6 3 10 0 110.965 112.187 -1.222 0.046 1.405 O1 C2 #3 H1 6 1 5 0 110.562 108.577 1.985 0.067 0.781 O1 C2 #3 H2 6 1 5 0 110.563 108.577 1.986 0.067 0.781 O1 C2 #3 H3 6 1 5 0 107.525 108.577 -1.052 0.019 0.781 H1 C2 #3 H2 5 1 5 0 111.644 108.836 2.808 0.087 0.516 H1 C2 #3 H3 5 1 5 0 108.197 108.836 -0.639 0.005 0.516 H2 C2 #3 H3 5 1 5 0 108.201 108.836 -0.635 0.005 0.516 C1 O1 #4 C2 3 6 1 0 121.622 108.055 13.567 3.371 0.923 C1 N1 #5 H4 3 10 28 0 119.862 120.277 -0.415 0.002 0.575 C1 N1 #5 H5 3 10 28 0 120.378 120.277 0.101 0.000 0.575 H4 N1 #5 H5 28 10 28 0 119.760 115.630 4.130 0.158 0.435 TOTAL ANGLE STRAIN ENERGY = 6.3601 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 C1 #2 O1 16 3 6 0 126.202 9.885 -0.011 -0.141 0.500 O1 C1 #2 S1 6 3 16 0 126.202 9.885 -0.003 -0.026 0.300 S1 C1 #2 N1 16 3 10 0 122.833 -0.317 -0.011 0.005 0.500 N1 C1 #2 S1 10 3 16 0 122.833 -0.317 -0.016 0.004 0.300 O1 C1 #2 N1 6 3 10 0 110.965 -1.222 -0.003 0.003 0.300 N1 C1 #2 O1 10 3 6 0 110.965 -1.222 -0.016 0.015 0.300 O1 C2 #3 H1 6 1 5 0 110.562 1.985 0.021 0.047 0.436 H1 C2 #3 O1 5 1 6 0 110.562 1.985 0.001 0.000 0.013 O1 C2 #3 H2 6 1 5 0 110.563 1.986 0.021 0.047 0.436 H2 C2 #3 O1 5 1 6 0 110.563 1.986 0.001 0.000 0.013 O1 C2 #3 H3 6 1 5 0 107.525 -1.052 0.021 -0.025 0.436 H3 C2 #3 O1 5 1 6 0 107.525 -1.052 0.001 0.000 0.013 H1 C2 #3 H2 5 1 5 0 111.644 2.808 0.001 0.001 0.115 H2 C2 #3 H1 5 1 5 0 111.644 2.808 0.001 0.001 0.115 H1 C2 #3 H3 5 1 5 0 108.197 -0.639 0.001 0.000 0.115 H3 C2 #3 H1 5 1 5 0 108.197 -0.639 0.001 0.000 0.115 H2 C2 #3 H3 5 1 5 0 108.201 -0.635 0.001 0.000 0.115 H3 C2 #3 H2 5 1 5 0 108.201 -0.635 0.001 0.000 0.115 C1 O1 #4 C2 3 6 1 0 121.622 13.567 -0.003 -0.030 0.252 C2 O1 #4 C1 1 6 3 0 121.622 13.567 0.021 -0.112 -0.153 C1 N1 #5 H4 3 10 28 0 119.862 -0.415 -0.016 0.002 0.137 H4 N1 #5 C1 28 10 3 0 119.862 -0.415 -0.005 0.000 0.066 C1 N1 #5 H5 3 10 28 0 120.378 0.101 -0.016 -0.001 0.137 H5 N1 #5 C1 28 10 3 0 120.378 0.101 -0.005 0.000 0.066 H4 N1 #5 H5 28 10 28 0 119.760 4.130 -0.005 -0.004 0.081 H5 N1 #5 H4 28 10 28 0 119.760 4.130 -0.005 -0.004 0.081 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2180 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 O1 N1 #5 16 3 6 10 0.000 0.000 0.130 S1 C1 N1 O1 #4 16 3 10 6 0.000 0.000 0.130 O1 C1 N1 S1 #1 6 3 10 16 0.000 0.000 0.130 C1 N1 H4 H5 #10 3 10 28 28 0.000 0.000 -0.019 C1 N1 H5 H4 #9 3 10 28 28 0.000 0.000 -0.019 H4 N1 H5 C1 #2 28 10 28 3 0.000 0.000 -0.019 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 O1 #4 C2 16 3 6 1 0 0.005 0.000 0.000 5.500 0.000 S1 C1 #2 N1 #5 H4 16 3 10 28 0 -179.998 0.000 0.000 6.000 0.000 S1 C1 #2 N1 #5 H5 16 3 10 28 0 -0.004 0.000 0.000 6.000 0.000 C1 O1 #4 C2 #3 H1 3 6 1 5 0 62.075 0.419 0.572 0.000 -0.304 C1 O1 #4 C2 #3 H2 3 6 1 5 0 -62.082 0.419 0.572 0.000 -0.304 C1 O1 #4 C2 #3 H3 3 6 1 5 0 179.994 0.000 0.572 0.000 -0.304 C2 O1 #4 C1 #2 N1 1 6 3 10 0 180.000 0.000 0.000 5.500 0.000 O1 C1 #2 N1 #5 H4 6 3 10 28 0 0.007 0.000 0.000 6.000 0.000 O1 C1 #2 N1 #5 H5 6 3 10 28 0 -179.999 0.000 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.8380 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -51.175 5.826 10.514 -4.689 -57.839 0.838 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #3 S1 #1 3.085 3.831 6.078 -2.247 -8.453 4.372 0.118 N1 #5 C2 #3 3.592 -0.040 0.205 -0.245 -15.318 3.914 0.070 H1 #6 S1 #1 3.051 0.782 1.346 -0.564 0.000 4.159 0.038 H1 #6 C1 #2 2.772 0.340 0.657 -0.317 0.000 3.633 0.027 H2 #7 S1 #1 3.051 0.782 1.346 -0.563 0.000 4.159 0.038 H2 #7 C1 #2 2.772 0.340 0.657 -0.317 0.000 3.633 0.027 H3 #8 S1 #1 4.161 -0.038 0.038 -0.076 0.000 4.159 0.038 H3 #8 C1 #2 3.309 -0.013 0.088 -0.101 0.000 3.633 0.027 H4 #9 O1 #4 2.371 -0.018 0.032 -0.049 -16.369 2.469 0.019 H5 #10 S1 #1 2.808 -0.026 0.044 -0.070 -12.251 2.912 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,1,3,3-TETRAMETHYLIMIDAZOLIDINIUM DI-IODIDE METHYLENE DICH 981051408 New Structure Name/Conformational Index: CONLIA RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR+ N2 #2 NR+ C1 #3 CR C2 #4 CR C3 #5 CR C5 #6 CR C6 #7 CR C7 #8 CR C8 #9 CR H1 #10 HC H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H9 #16 HC H10 #17 HC H11 #18 HC H12 #19 HC H13 #20 HC H14 #21 HC H15 #22 HC H16 #23 HC H17 #24 HC H18 #25 HC H19 #26 HC H20 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 34 N2 #2 34 C1 #3 1 C2 #4 1 C3 #5 1 C5 #6 1 C6 #7 1 C7 #8 1 C8 #9 1 H1 #10 5 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H9 #16 5 H10 #17 5 H11 #18 5 H12 #19 5 H13 #20 5 H14 #21 5 H15 #22 5 H16 #23 5 H17 #24 5 H18 #25 5 H19 #26 5 H20 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 N2 #2 1.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000 H14 #21 0.000 H15 #22 0.000 H16 #23 0.000 H17 #24 0.000 H18 #25 0.000 H19 #26 0.000 H20 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -1.012 N2 #2 -1.012 C1 #3 0.503 C2 #4 0.503 C3 #5 1.006 C5 #6 0.503 C6 #7 0.503 C7 #8 0.503 C8 #9 0.503 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 H13 #20 0.000 H14 #21 0.000 H15 #22 0.000 H16 #23 0.000 H17 #24 0.000 H18 #25 0.000 H19 #26 0.000 H20 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 40.26760 Bond Stretching 4.17023 Angle Bending 6.35172 Out-of-Plane Bending 0.00000 Stretch-Bend 0.13532 Bond Torsion Rotatable Bonds 0.01098 Ring Bonds 5.19689 Total Torsion 5.20787 Nonbonded vdW Repulsion 46.57460 vdW Attraction -26.52140 Net vdW 20.05320 Electrostatic 4.34926 RMS gradient = 2.38E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #3 34 1 0 1.529 1.480 0.049 0.601 3.844 N1 #1 C3 #5 34 1 0 1.504 1.480 0.024 0.152 3.844 N1 #1 C5 #6 34 1 0 1.530 1.480 0.050 0.629 3.844 N1 #1 C6 #7 34 1 0 1.527 1.480 0.047 0.555 3.844 N2 #2 C2 #4 34 1 0 1.534 1.480 0.054 0.731 3.844 N2 #2 C3 #5 34 1 0 1.509 1.480 0.029 0.219 3.844 N2 #2 C7 #8 34 1 0 1.532 1.480 0.052 0.670 3.844 N2 #2 C8 #9 34 1 0 1.526 1.480 0.046 0.540 3.844 C1 #3 C2 #4 1 1 0 1.522 1.508 0.014 0.057 4.258 C1 #3 H1 #10 1 5 0 1.096 1.093 0.003 0.003 4.766 C1 #3 H2 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #4 H3 #12 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #4 H4 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #5 H5 #14 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #5 H6 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #6 H9 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #6 H10 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #6 H11 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #7 H12 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #7 H13 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #7 H14 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #8 H15 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #8 H16 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #8 H17 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #9 H18 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #9 H19 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #9 H20 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 4.1702 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C3 1 34 1 0 105.681 112.251 -6.570 0.853 0.862 C1 N1 #1 C5 1 34 1 0 110.940 112.251 -1.311 0.033 0.862 C1 N1 #1 C6 1 34 1 0 110.626 112.251 -1.625 0.050 0.862 C3 N1 #1 C5 1 34 1 0 110.777 112.251 -1.474 0.041 0.862 C3 N1 #1 C6 1 34 1 0 111.097 112.251 -1.154 0.025 0.862 C5 N1 #1 C6 1 34 1 0 107.756 112.251 -4.495 0.394 0.862 C2 N2 #2 C3 1 34 1 0 106.741 112.251 -5.510 0.596 0.862 C2 N2 #2 C7 1 34 1 0 110.292 112.251 -1.959 0.073 0.862 C2 N2 #2 C8 1 34 1 0 110.664 112.251 -1.587 0.048 0.862 C3 N2 #2 C7 1 34 1 0 110.269 112.251 -1.982 0.075 0.862 C3 N2 #2 C8 1 34 1 0 111.113 112.251 -1.138 0.025 0.862 C7 N2 #2 C8 1 34 1 0 107.783 112.251 -4.468 0.389 0.862 N1 C1 #3 C2 34 1 1 0 104.091 106.493 -2.402 0.152 1.179 N1 C1 #3 H1 34 1 5 0 107.829 106.224 1.605 0.049 0.872 N1 C1 #3 H2 34 1 5 0 109.934 106.224 3.710 0.256 0.872 C2 C1 #3 H1 1 1 5 0 110.645 110.549 0.096 0.000 0.636 C2 C1 #3 H2 1 1 5 0 114.023 110.549 3.474 0.164 0.636 H1 C1 #3 H2 5 1 5 0 110.009 108.836 1.173 0.015 0.516 N2 C2 #4 C1 34 1 1 0 104.339 106.493 -2.154 0.122 1.179 N2 C2 #4 H3 34 1 5 0 107.964 106.224 1.740 0.057 0.872 N2 C2 #4 H4 34 1 5 0 110.025 106.224 3.801 0.269 0.872 C1 C2 #4 H3 1 1 5 0 110.809 110.549 0.260 0.001 0.636 C1 C2 #4 H4 1 1 5 0 113.782 110.549 3.233 0.142 0.636 H3 C2 #4 H4 5 1 5 0 109.665 108.836 0.829 0.008 0.516 N1 C3 #5 N2 34 1 34 0 107.528 109.167 -1.639 0.072 1.216 N1 C3 #5 H5 34 1 5 0 109.472 106.224 3.248 0.197 0.872 N1 C3 #5 H6 34 1 5 0 109.951 106.224 3.727 0.259 0.872 N2 C3 #5 H5 34 1 5 0 109.265 106.224 3.041 0.173 0.872 N2 C3 #5 H6 34 1 5 0 110.546 106.224 4.322 0.346 0.872 H5 C3 #5 H6 5 1 5 0 110.034 108.836 1.198 0.016 0.516 N1 C5 #6 H9 34 1 5 0 108.329 106.224 2.105 0.083 0.872 N1 C5 #6 H10 34 1 5 0 108.361 106.224 2.137 0.086 0.872 N1 C5 #6 H11 34 1 5 0 108.704 106.224 2.480 0.115 0.872 H9 C5 #6 H10 5 1 5 0 110.506 108.836 1.670 0.031 0.516 H9 C5 #6 H11 5 1 5 0 110.460 108.836 1.624 0.030 0.516 H10 C5 #6 H11 5 1 5 0 110.410 108.836 1.574 0.028 0.516 N1 C6 #7 H12 34 1 5 0 108.288 106.224 2.064 0.080 0.872 N1 C6 #7 H13 34 1 5 0 108.223 106.224 1.999 0.075 0.872 N1 C6 #7 H14 34 1 5 0 108.586 106.224 2.362 0.105 0.872 H12 C6 #7 H13 5 1 5 0 110.908 108.836 2.072 0.048 0.516 H12 C6 #7 H14 5 1 5 0 110.404 108.836 1.568 0.028 0.516 H13 C6 #7 H14 5 1 5 0 110.349 108.836 1.513 0.026 0.516 N2 C7 #8 H15 34 1 5 0 108.390 106.224 2.166 0.088 0.872 N2 C7 #8 H16 34 1 5 0 108.345 106.224 2.121 0.085 0.872 N2 C7 #8 H17 34 1 5 0 108.334 106.224 2.110 0.084 0.872 H15 C7 #8 H16 5 1 5 0 110.473 108.836 1.637 0.030 0.516 H15 C7 #8 H17 5 1 5 0 110.655 108.836 1.819 0.037 0.516 H16 C7 #8 H17 5 1 5 0 110.561 108.836 1.725 0.033 0.516 N2 C8 #9 H18 34 1 5 0 108.446 106.224 2.222 0.093 0.872 N2 C8 #9 H19 34 1 5 0 108.350 106.224 2.126 0.085 0.872 N2 C8 #9 H20 34 1 5 0 108.256 106.224 2.032 0.078 0.872 H18 C8 #9 H19 5 1 5 0 110.411 108.836 1.575 0.028 0.516 H18 C8 #9 H20 5 1 5 0 110.453 108.836 1.617 0.029 0.516 H19 C8 #9 H20 5 1 5 0 110.840 108.836 2.004 0.045 0.516 TOTAL ANGLE STRAIN ENERGY = 6.3517 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C3 1 34 1 0 105.681 -6.570 0.049 -0.163 0.202 C3 N1 #1 C1 1 34 1 0 105.681 -6.570 0.024 -0.080 0.202 C1 N1 #1 C5 1 34 1 0 110.940 -1.311 0.049 -0.033 0.202 C5 N1 #1 C1 1 34 1 0 110.940 -1.311 0.050 -0.033 0.202 C1 N1 #1 C6 1 34 1 0 110.626 -1.625 0.049 -0.040 0.202 C6 N1 #1 C1 1 34 1 0 110.626 -1.625 0.047 -0.039 0.202 C3 N1 #1 C5 1 34 1 0 110.777 -1.474 0.024 -0.018 0.202 C5 N1 #1 C3 1 34 1 0 110.777 -1.474 0.050 -0.037 0.202 C3 N1 #1 C6 1 34 1 0 111.097 -1.154 0.024 -0.014 0.202 C6 N1 #1 C3 1 34 1 0 111.097 -1.154 0.047 -0.027 0.202 C5 N1 #1 C6 1 34 1 0 107.756 -4.495 0.050 -0.114 0.202 C6 N1 #1 C5 1 34 1 0 107.756 -4.495 0.047 -0.107 0.202 C2 N2 #2 C3 1 34 1 0 106.741 -5.510 0.054 -0.152 0.202 C3 N2 #2 C2 1 34 1 0 106.741 -5.510 0.029 -0.081 0.202 C2 N2 #2 C7 1 34 1 0 110.292 -1.959 0.054 -0.054 0.202 C7 N2 #2 C2 1 34 1 0 110.292 -1.959 0.052 -0.051 0.202 C2 N2 #2 C8 1 34 1 0 110.664 -1.587 0.054 -0.044 0.202 C8 N2 #2 C2 1 34 1 0 110.664 -1.587 0.046 -0.037 0.202 C3 N2 #2 C7 1 34 1 0 110.269 -1.982 0.029 -0.029 0.202 C7 N2 #2 C3 1 34 1 0 110.269 -1.982 0.052 -0.052 0.202 C3 N2 #2 C8 1 34 1 0 111.113 -1.138 0.029 -0.017 0.202 C8 N2 #2 C3 1 34 1 0 111.113 -1.138 0.046 -0.027 0.202 C7 N2 #2 C8 1 34 1 0 107.783 -4.468 0.052 -0.117 0.202 C8 N2 #2 C7 1 34 1 0 107.783 -4.468 0.046 -0.105 0.202 N1 C1 #3 C2 34 1 1 0 104.091 -2.402 0.049 -0.129 0.436 C2 C1 #3 N1 1 1 34 0 104.091 -2.402 0.014 -0.020 0.236 N1 C1 #3 H1 34 1 5 0 107.829 1.605 0.049 0.067 0.342 H1 C1 #3 N1 5 1 34 0 107.829 1.605 0.003 0.000 -0.003 N1 C1 #3 H2 34 1 5 0 109.934 3.710 0.049 0.156 0.342 H2 C1 #3 N1 5 1 34 0 109.934 3.710 0.001 0.000 -0.003 C2 C1 #3 H1 1 1 5 0 110.645 0.096 0.014 0.001 0.227 H1 C1 #3 C2 5 1 1 0 110.645 0.096 0.003 0.000 0.070 C2 C1 #3 H2 1 1 5 0 114.023 3.474 0.014 0.027 0.227 H2 C1 #3 C2 5 1 1 0 114.023 3.474 0.001 0.001 0.070 H1 C1 #3 H2 5 1 5 0 110.009 1.173 0.003 0.001 0.115 H2 C1 #3 H1 5 1 5 0 110.009 1.173 0.001 0.000 0.115 N2 C2 #4 C1 34 1 1 0 104.339 -2.154 0.054 -0.128 0.436 C1 C2 #4 N2 1 1 34 0 104.339 -2.154 0.014 -0.018 0.236 N2 C2 #4 H3 34 1 5 0 107.964 1.740 0.054 0.081 0.342 H3 C2 #4 N2 5 1 34 0 107.964 1.740 0.002 0.000 -0.003 N2 C2 #4 H4 34 1 5 0 110.025 3.801 0.054 0.177 0.342 H4 C2 #4 N2 5 1 34 0 110.025 3.801 0.001 0.000 -0.003 C1 C2 #4 H3 1 1 5 0 110.809 0.260 0.014 0.002 0.227 H3 C2 #4 C1 5 1 1 0 110.809 0.260 0.002 0.000 0.070 C1 C2 #4 H4 1 1 5 0 113.782 3.233 0.014 0.026 0.227 H4 C2 #4 C1 5 1 1 0 113.782 3.233 0.001 0.001 0.070 H3 C2 #4 H4 5 1 5 0 109.665 0.829 0.002 0.001 0.115 H4 C2 #4 H3 5 1 5 0 109.665 0.829 0.001 0.000 0.115 N1 C3 #5 N2 34 1 34 0 107.528 -1.639 0.024 -0.030 0.300 N2 C3 #5 N1 34 1 34 0 107.528 -1.639 0.029 -0.036 0.300 N1 C3 #5 H5 34 1 5 0 109.472 3.248 0.024 0.067 0.342 H5 C3 #5 N1 5 1 34 0 109.472 3.248 0.003 0.000 -0.003 N1 C3 #5 H6 34 1 5 0 109.951 3.727 0.024 0.077 0.342 H6 C3 #5 N1 5 1 34 0 109.951 3.727 0.003 0.000 -0.003 N2 C3 #5 H5 34 1 5 0 109.265 3.041 0.029 0.076 0.342 H5 C3 #5 N2 5 1 34 0 109.265 3.041 0.003 0.000 -0.003 N2 C3 #5 H6 34 1 5 0 110.546 4.322 0.029 0.107 0.342 H6 C3 #5 N2 5 1 34 0 110.546 4.322 0.003 0.000 -0.003 H5 C3 #5 H6 5 1 5 0 110.034 1.198 0.003 0.001 0.115 H6 C3 #5 H5 5 1 5 0 110.034 1.198 0.003 0.001 0.115 N1 C5 #6 H9 34 1 5 0 108.329 2.105 0.050 0.091 0.342 H9 C5 #6 N1 5 1 34 0 108.329 2.105 0.001 0.000 -0.003 N1 C5 #6 H10 34 1 5 0 108.361 2.137 0.050 0.092 0.342 H10 C5 #6 N1 5 1 34 0 108.361 2.137 0.001 0.000 -0.003 N1 C5 #6 H11 34 1 5 0 108.704 2.480 0.050 0.107 0.342 H11 C5 #6 N1 5 1 34 0 108.704 2.480 0.000 0.000 -0.003 H9 C5 #6 H10 5 1 5 0 110.506 1.670 0.001 0.000 0.115 H10 C5 #6 H9 5 1 5 0 110.506 1.670 0.001 0.001 0.115 H9 C5 #6 H11 5 1 5 0 110.460 1.624 0.001 0.000 0.115 H11 C5 #6 H9 5 1 5 0 110.460 1.624 0.000 0.000 0.115 H10 C5 #6 H11 5 1 5 0 110.410 1.574 0.001 0.000 0.115 H11 C5 #6 H10 5 1 5 0 110.410 1.574 0.000 0.000 0.115 N1 C6 #7 H12 34 1 5 0 108.288 2.064 0.047 0.083 0.342 H12 C6 #7 N1 5 1 34 0 108.288 2.064 0.001 0.000 -0.003 N1 C6 #7 H13 34 1 5 0 108.223 1.999 0.047 0.081 0.342 H13 C6 #7 N1 5 1 34 0 108.223 1.999 0.001 0.000 -0.003 N1 C6 #7 H14 34 1 5 0 108.586 2.362 0.047 0.095 0.342 H14 C6 #7 N1 5 1 34 0 108.586 2.362 0.001 0.000 -0.003 H12 C6 #7 H13 5 1 5 0 110.908 2.072 0.001 0.001 0.115 H13 C6 #7 H12 5 1 5 0 110.908 2.072 0.001 0.001 0.115 H12 C6 #7 H14 5 1 5 0 110.404 1.568 0.001 0.000 0.115 H14 C6 #7 H12 5 1 5 0 110.404 1.568 0.001 0.001 0.115 H13 C6 #7 H14 5 1 5 0 110.349 1.513 0.001 0.000 0.115 H14 C6 #7 H13 5 1 5 0 110.349 1.513 0.001 0.001 0.115 N2 C7 #8 H15 34 1 5 0 108.390 2.166 0.052 0.096 0.342 H15 C7 #8 N2 5 1 34 0 108.390 2.166 0.001 0.000 -0.003 N2 C7 #8 H16 34 1 5 0 108.345 2.121 0.052 0.094 0.342 H16 C7 #8 N2 5 1 34 0 108.345 2.121 0.001 0.000 -0.003 N2 C7 #8 H17 34 1 5 0 108.334 2.110 0.052 0.094 0.342 H17 C7 #8 N2 5 1 34 0 108.334 2.110 0.001 0.000 -0.003 H15 C7 #8 H16 5 1 5 0 110.473 1.637 0.001 0.000 0.115 H16 C7 #8 H15 5 1 5 0 110.473 1.637 0.001 0.000 0.115 H15 C7 #8 H17 5 1 5 0 110.655 1.819 0.001 0.001 0.115 H17 C7 #8 H15 5 1 5 0 110.655 1.819 0.001 0.001 0.115 H16 C7 #8 H17 5 1 5 0 110.561 1.725 0.001 0.000 0.115 H17 C7 #8 H16 5 1 5 0 110.561 1.725 0.001 0.001 0.115 N2 C8 #9 H18 34 1 5 0 108.446 2.222 0.046 0.088 0.342 H18 C8 #9 N2 5 1 34 0 108.446 2.222 0.001 0.000 -0.003 N2 C8 #9 H19 34 1 5 0 108.350 2.126 0.046 0.085 0.342 H19 C8 #9 N2 5 1 34 0 108.350 2.126 0.001 0.000 -0.003 N2 C8 #9 H20 34 1 5 0 108.256 2.032 0.046 0.081 0.342 H20 C8 #9 N2 5 1 34 0 108.256 2.032 0.001 0.000 -0.003 H18 C8 #9 H19 5 1 5 0 110.411 1.575 0.001 0.000 0.115 H19 C8 #9 H18 5 1 5 0 110.411 1.575 0.001 0.000 0.115 H18 C8 #9 H20 5 1 5 0 110.453 1.617 0.001 0.000 0.115 H20 C8 #9 H18 5 1 5 0 110.453 1.617 0.001 0.000 0.115 H19 C8 #9 H20 5 1 5 0 110.840 2.004 0.001 0.001 0.115 H20 C8 #9 H19 5 1 5 0 110.840 2.004 0.001 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1353 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #3 C2 #4 N2 34 1 1 34 5 -33.553 0.550 0.200 -0.800 1.500 N1 C1 #3 C2 #4 H3 34 1 1 5 0 82.405 -0.044 0.692 -0.530 0.278 N1 C1 #3 C2 #4 H4 34 1 1 5 0 -153.479 0.045 0.692 -0.530 0.278 N1 C3 #5 N2 #2 C2 34 1 34 1 5 -3.303 0.197 0.000 0.000 0.198 N1 C3 #5 N2 #2 C7 34 1 34 1 0 116.509 0.248 0.000 0.000 0.250 N1 C3 #5 N2 #2 C8 34 1 34 1 0 -124.045 0.247 0.000 0.000 0.250 N2 C2 #4 C1 #3 H1 34 1 1 5 0 82.036 -0.043 0.692 -0.530 0.278 N2 C2 #4 C1 #3 H2 34 1 1 5 0 -153.336 0.045 0.692 -0.530 0.278 N2 C3 #5 N1 #1 C1 34 1 34 1 5 -17.697 0.158 0.000 0.000 0.198 N2 C3 #5 N1 #1 C5 34 1 34 1 0 102.536 0.201 0.000 0.000 0.250 N2 C3 #5 N1 #1 C6 34 1 34 1 0 -137.729 0.200 0.000 0.000 0.250 C1 N1 #1 C3 #5 H5 1 34 1 5 0 100.901 0.190 0.000 0.000 0.247 C1 N1 #1 C3 #5 H6 1 34 1 5 0 -138.107 0.196 0.000 0.000 0.247 C1 N1 #1 C5 #6 H9 1 34 1 5 0 -60.614 0.000 0.000 0.000 0.247 C1 N1 #1 C5 #6 H10 1 34 1 5 0 179.467 0.000 0.000 0.000 0.247 C1 N1 #1 C5 #6 H11 1 34 1 5 0 59.447 0.000 0.000 0.000 0.247 C1 N1 #1 C6 #7 H12 1 34 1 5 0 -178.498 0.000 0.000 0.000 0.247 C1 N1 #1 C6 #7 H13 1 34 1 5 0 61.204 0.000 0.000 0.000 0.247 C1 N1 #1 C6 #7 H14 1 34 1 5 0 -58.595 0.000 0.000 0.000 0.247 C1 C2 #4 N2 #2 C3 1 1 34 1 5 23.012 0.134 0.000 0.000 0.198 C1 C2 #4 N2 #2 C7 1 1 34 1 0 -96.785 0.168 0.000 0.000 0.250 C1 C2 #4 N2 #2 C8 1 1 34 1 0 144.041 0.163 0.000 0.000 0.250 C2 N2 #2 C3 #5 H5 1 34 1 5 0 -122.034 0.246 0.000 0.000 0.247 C2 N2 #2 C3 #5 H6 1 34 1 5 0 116.731 0.245 0.000 0.000 0.247 C2 N2 #2 C7 #8 H15 1 34 1 5 0 58.015 0.001 0.000 0.000 0.247 C2 N2 #2 C7 #8 H16 1 34 1 5 0 -61.890 0.001 0.000 0.000 0.247 C2 N2 #2 C7 #8 H17 1 34 1 5 0 178.132 0.001 0.000 0.000 0.247 C2 N2 #2 C8 #9 H18 1 34 1 5 0 -60.470 0.000 0.000 0.000 0.247 C2 N2 #2 C8 #9 H19 1 34 1 5 0 179.665 0.000 0.000 0.000 0.247 C2 N2 #2 C8 #9 H20 1 34 1 5 0 59.392 0.000 0.000 0.000 0.247 C2 C1 #3 N1 #1 C3 1 1 34 1 5 31.919 0.089 0.000 0.000 0.198 C2 C1 #3 N1 #1 C5 1 1 34 1 0 -88.208 0.113 0.000 0.000 0.250 C2 C1 #3 N1 #1 C6 1 1 34 1 0 152.259 0.110 0.000 0.000 0.250 C3 N1 #1 C1 #3 H1 1 34 1 5 0 -85.634 0.096 0.000 0.000 0.247 C3 N1 #1 C1 #3 H2 1 34 1 5 0 154.434 0.095 0.000 0.000 0.247 C3 N1 #1 C5 #6 H9 1 34 1 5 0 -177.660 0.001 0.000 0.000 0.247 C3 N1 #1 C5 #6 H10 1 34 1 5 0 62.422 0.001 0.000 0.000 0.247 C3 N1 #1 C5 #6 H11 1 34 1 5 0 -57.598 0.001 0.000 0.000 0.247 C3 N1 #1 C6 #7 H12 1 34 1 5 0 -61.449 0.000 0.000 0.000 0.247 C3 N1 #1 C6 #7 H13 1 34 1 5 0 178.252 0.001 0.000 0.000 0.247 C3 N1 #1 C6 #7 H14 1 34 1 5 0 58.453 0.000 0.000 0.000 0.247 C3 N2 #2 C2 #4 H3 1 34 1 5 0 -94.915 0.155 0.000 0.000 0.247 C3 N2 #2 C2 #4 H4 1 34 1 5 0 145.435 0.153 0.000 0.000 0.247 C3 N2 #2 C7 #8 H15 1 34 1 5 0 -59.627 0.000 0.000 0.000 0.247 C3 N2 #2 C7 #8 H16 1 34 1 5 0 -179.532 0.000 0.000 0.000 0.247 C3 N2 #2 C7 #8 H17 1 34 1 5 0 60.490 0.000 0.000 0.000 0.247 C3 N2 #2 C8 #9 H18 1 34 1 5 0 57.931 0.001 0.000 0.000 0.247 C3 N2 #2 C8 #9 H19 1 34 1 5 0 -61.934 0.001 0.000 0.000 0.247 C3 N2 #2 C8 #9 H20 1 34 1 5 0 177.794 0.001 0.000 0.000 0.247 C5 N1 #1 C1 #3 H1 1 34 1 5 0 154.239 0.096 0.000 0.000 0.247 C5 N1 #1 C1 #3 H2 1 34 1 5 0 34.307 0.096 0.000 0.000 0.247 C5 N1 #1 C3 #5 H5 1 34 1 5 0 -138.865 0.191 0.000 0.000 0.247 C5 N1 #1 C3 #5 H6 1 34 1 5 0 -17.873 0.197 0.000 0.000 0.247 C5 N1 #1 C6 #7 H12 1 34 1 5 0 60.069 0.000 0.000 0.000 0.247 C5 N1 #1 C6 #7 H13 1 34 1 5 0 -60.229 0.000 0.000 0.000 0.247 C5 N1 #1 C6 #7 H14 1 34 1 5 0 179.972 0.000 0.000 0.000 0.247 C6 N1 #1 C1 #3 H1 1 34 1 5 0 34.705 0.093 0.000 0.000 0.247 C6 N1 #1 C1 #3 H2 1 34 1 5 0 -85.226 0.093 0.000 0.000 0.247 C6 N1 #1 C3 #5 H5 1 34 1 5 0 -19.130 0.190 0.000 0.000 0.247 C6 N1 #1 C3 #5 H6 1 34 1 5 0 101.862 0.195 0.000 0.000 0.247 C6 N1 #1 C5 #6 H9 1 34 1 5 0 60.623 0.000 0.000 0.000 0.247 C6 N1 #1 C5 #6 H10 1 34 1 5 0 -59.296 0.000 0.000 0.000 0.247 C6 N1 #1 C5 #6 H11 1 34 1 5 0 -179.315 0.000 0.000 0.000 0.247 C7 N2 #2 C2 #4 H3 1 34 1 5 0 145.288 0.154 0.000 0.000 0.247 C7 N2 #2 C2 #4 H4 1 34 1 5 0 25.638 0.151 0.000 0.000 0.247 C7 N2 #2 C3 #5 H5 1 34 1 5 0 -2.222 0.246 0.000 0.000 0.247 C7 N2 #2 C3 #5 H6 1 34 1 5 0 -123.457 0.245 0.000 0.000 0.247 C7 N2 #2 C8 #9 H18 1 34 1 5 0 178.852 0.000 0.000 0.000 0.247 C7 N2 #2 C8 #9 H19 1 34 1 5 0 58.986 0.000 0.000 0.000 0.247 C7 N2 #2 C8 #9 H20 1 34 1 5 0 -61.286 0.000 0.000 0.000 0.247 C8 N2 #2 C2 #4 H3 1 34 1 5 0 26.114 0.148 0.000 0.000 0.247 C8 N2 #2 C2 #4 H4 1 34 1 5 0 -93.536 0.146 0.000 0.000 0.247 C8 N2 #2 C3 #5 H5 1 34 1 5 0 117.223 0.246 0.000 0.000 0.247 C8 N2 #2 C3 #5 H6 1 34 1 5 0 -4.012 0.244 0.000 0.000 0.247 C8 N2 #2 C7 #8 H15 1 34 1 5 0 178.927 0.000 0.000 0.000 0.247 C8 N2 #2 C7 #8 H16 1 34 1 5 0 59.022 0.000 0.000 0.000 0.247 C8 N2 #2 C7 #8 H17 1 34 1 5 0 -60.957 0.000 0.000 0.000 0.247 H1 C1 #3 C2 #4 H3 5 1 1 5 0 -162.007 -0.061 0.284 -1.386 0.314 H1 C1 #3 C2 #4 H4 5 1 1 5 0 -37.891 -0.175 0.284 -1.386 0.314 H2 C1 #3 C2 #4 H3 5 1 1 5 0 -37.379 -0.158 0.284 -1.386 0.314 H2 C1 #3 C2 #4 H4 5 1 1 5 0 86.738 -1.101 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 5.2079 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 24.413 20.053 46.575 -26.521 4.349 0.011 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #6 N2 #2 3.357 0.081 0.461 -0.380 -37.215 3.914 0.070 C5 #6 C2 #4 3.174 0.353 0.903 -0.550 19.546 3.938 0.068 C6 #7 N2 #2 3.664 -0.054 0.161 -0.215 -34.136 3.914 0.070 C6 #7 C2 #4 3.728 -0.058 0.136 -0.194 16.680 3.938 0.068 C7 #8 N1 #1 3.489 -0.004 0.292 -0.295 -35.821 3.914 0.070 C7 #8 C1 #3 3.272 0.192 0.644 -0.452 18.970 3.938 0.068 C7 #8 C6 #7 4.328 -0.053 0.020 -0.073 19.189 3.938 0.068 C8 #9 N1 #1 3.561 -0.031 0.228 -0.259 -35.111 3.914 0.070 C8 #9 C1 #3 3.691 -0.054 0.153 -0.207 16.844 3.938 0.068 C8 #9 C5 #6 3.991 -0.067 0.057 -0.124 20.792 3.938 0.068 H1 #10 N2 #2 2.842 0.186 0.445 -0.258 0.000 3.563 0.030 H1 #10 C3 #5 2.848 0.200 0.456 -0.256 0.000 3.599 0.028 H1 #10 C5 #6 3.410 -0.024 0.055 -0.080 0.000 3.599 0.028 H1 #10 C6 #7 2.540 0.908 1.442 -0.533 0.000 3.599 0.028 H1 #10 C7 #8 3.186 0.003 0.127 -0.124 0.000 3.599 0.028 H2 #11 N2 #2 3.372 -0.026 0.060 -0.085 0.000 3.563 0.030 H2 #11 C3 #5 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H2 #11 C5 #6 2.582 0.753 1.233 -0.480 0.000 3.599 0.028 H2 #11 C6 #7 2.968 0.094 0.290 -0.197 0.000 3.599 0.028 H3 #12 N1 #1 2.839 0.189 0.449 -0.260 0.000 3.563 0.030 H3 #12 C3 #5 2.959 0.100 0.300 -0.201 0.000 3.599 0.028 H3 #12 C5 #6 3.061 0.043 0.204 -0.161 0.000 3.599 0.028 H3 #12 C7 #8 3.374 -0.022 0.063 -0.085 0.000 3.599 0.028 H3 #12 C8 #9 2.503 1.065 1.650 -0.586 0.000 3.599 0.028 H3 #12 H1 #10 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H3 #12 H2 #11 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H4 #13 N1 #1 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030 H4 #13 C3 #5 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H4 #13 C7 #8 2.532 0.939 1.482 -0.544 0.000 3.599 0.028 H4 #13 C8 #9 3.044 0.050 0.217 -0.167 0.000 3.599 0.028 H4 #13 H1 #10 2.440 0.078 0.233 -0.155 0.000 2.970 0.022 H4 #13 H2 #11 2.773 -0.016 0.051 -0.068 0.000 2.970 0.022 H5 #14 C1 #3 3.003 0.072 0.254 -0.182 0.000 3.599 0.028 H5 #14 C2 #4 3.192 0.002 0.124 -0.123 0.000 3.599 0.028 H5 #14 C5 #6 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028 H5 #14 C6 #7 2.483 1.156 1.772 -0.615 0.000 3.599 0.028 H5 #14 C7 #8 2.435 1.413 2.110 -0.697 0.000 3.599 0.028 H5 #14 C8 #9 3.210 -0.002 0.116 -0.118 0.000 3.599 0.028 H5 #14 H1 #10 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H6 #15 C1 #3 3.277 -0.013 0.091 -0.104 0.000 3.599 0.028 H6 #15 C2 #4 3.166 0.008 0.137 -0.129 0.000 3.599 0.028 H6 #15 C5 #6 2.482 1.161 1.777 -0.617 0.000 3.599 0.028 H6 #15 C6 #7 3.096 0.029 0.178 -0.149 0.000 3.599 0.028 H6 #15 C7 #8 3.259 -0.010 0.097 -0.107 0.000 3.599 0.028 H6 #15 C8 #9 2.477 1.188 1.814 -0.626 0.000 3.599 0.028 H9 #16 C1 #3 2.743 0.353 0.679 -0.327 0.000 3.599 0.028 H9 #16 C2 #4 3.689 -0.027 0.020 -0.048 0.000 3.599 0.028 H9 #16 C3 #5 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028 H9 #16 C6 #7 2.681 0.478 0.856 -0.378 0.000 3.599 0.028 H9 #16 H2 #11 2.381 0.123 0.304 -0.181 0.000 2.970 0.022 H10 #17 C1 #3 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H10 #17 C3 #5 2.739 0.358 0.688 -0.329 0.000 3.599 0.028 H10 #17 C6 #7 2.670 0.503 0.891 -0.388 0.000 3.599 0.028 H10 #17 H6 #15 2.374 0.130 0.314 -0.184 0.000 2.970 0.022 H11 #18 N2 #2 3.140 0.007 0.142 -0.135 0.000 3.563 0.030 H11 #18 C1 #3 2.738 0.360 0.690 -0.330 0.000 3.599 0.028 H11 #18 C2 #4 2.876 0.170 0.411 -0.241 0.000 3.599 0.028 H11 #18 C3 #5 2.705 0.425 0.781 -0.357 0.000 3.599 0.028 H11 #18 C6 #7 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028 H11 #18 C8 #9 3.423 -0.025 0.053 -0.078 0.000 3.599 0.028 H11 #18 H2 #11 2.775 -0.016 0.051 -0.067 0.000 2.970 0.022 H11 #18 H3 #12 2.421 0.091 0.254 -0.163 0.000 2.970 0.022 H11 #18 H6 #15 2.544 0.026 0.144 -0.118 0.000 2.970 0.022 H12 #19 C1 #3 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028 H12 #19 C3 #5 2.733 0.370 0.703 -0.334 0.000 3.599 0.028 H12 #19 C5 #6 2.674 0.493 0.876 -0.384 0.000 3.599 0.028 H12 #19 H5 #14 2.605 0.008 0.109 -0.101 0.000 2.970 0.022 H12 #19 H6 #15 2.988 -0.022 0.020 -0.041 0.000 2.970 0.022 H12 #19 H9 #16 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022 H12 #19 H10 #17 2.407 0.102 0.270 -0.169 0.000 2.970 0.022 H13 #20 C1 #3 2.737 0.363 0.693 -0.331 0.000 3.599 0.028 H13 #20 C3 #5 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028 H13 #20 C5 #6 2.675 0.492 0.875 -0.383 0.000 3.599 0.028 H13 #20 H1 #10 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022 H13 #20 H2 #11 2.788 -0.017 0.048 -0.065 0.000 2.970 0.022 H13 #20 H9 #16 2.419 0.092 0.256 -0.164 0.000 2.970 0.022 H13 #20 H10 #17 3.003 -0.021 0.019 -0.040 0.000 2.970 0.022 H14 #21 N2 #2 3.687 -0.028 0.019 -0.048 0.000 3.563 0.030 H14 #21 C1 #3 2.721 0.392 0.736 -0.343 0.000 3.599 0.028 H14 #21 C2 #4 3.852 -0.024 0.012 -0.036 0.000 3.599 0.028 H14 #21 C3 #5 2.714 0.407 0.757 -0.349 0.000 3.599 0.028 H14 #21 C5 #6 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028 H14 #21 H1 #10 2.312 0.199 0.417 -0.219 0.000 2.970 0.022 H14 #21 H5 #14 2.322 0.187 0.400 -0.213 0.000 2.970 0.022 H15 #22 N1 #1 3.364 -0.025 0.062 -0.087 0.000 3.563 0.030 H15 #22 C1 #3 3.008 0.069 0.250 -0.180 0.000 3.599 0.028 H15 #22 C2 #4 2.715 0.405 0.754 -0.349 0.000 3.599 0.028 H15 #22 C3 #5 2.712 0.411 0.762 -0.351 0.000 3.599 0.028 H15 #22 C6 #7 3.890 -0.023 0.010 -0.034 0.000 3.599 0.028 H15 #22 C8 #9 3.420 -0.025 0.053 -0.078 0.000 3.599 0.028 H15 #22 H1 #10 2.571 0.017 0.128 -0.110 0.000 2.970 0.022 H15 #22 H4 #13 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H15 #22 H5 #14 2.412 0.098 0.265 -0.167 0.000 2.970 0.022 H16 #23 C1 #3 3.809 -0.025 0.013 -0.039 0.000 3.599 0.028 H16 #23 C2 #4 2.746 0.347 0.670 -0.324 0.000 3.599 0.028 H16 #23 C3 #5 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028 H16 #23 C8 #9 2.669 0.506 0.895 -0.389 0.000 3.599 0.028 H16 #23 H4 #13 2.375 0.129 0.313 -0.184 0.000 2.970 0.022 H17 #24 C2 #4 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H17 #24 C3 #5 2.718 0.399 0.744 -0.346 0.000 3.599 0.028 H17 #24 C8 #9 2.685 0.468 0.841 -0.374 0.000 3.599 0.028 H17 #24 H5 #14 2.393 0.113 0.289 -0.175 0.000 2.970 0.022 H18 #25 N1 #1 3.486 -0.029 0.039 -0.069 0.000 3.563 0.030 H18 #25 C1 #3 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H18 #25 C2 #4 2.738 0.361 0.691 -0.330 0.000 3.599 0.028 H18 #25 C3 #5 2.710 0.415 0.767 -0.352 0.000 3.599 0.028 H18 #25 C5 #6 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028 H18 #25 C7 #8 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028 H18 #25 H3 #12 2.326 0.181 0.392 -0.210 0.000 2.970 0.022 H18 #25 H6 #15 2.392 0.114 0.290 -0.176 0.000 2.970 0.022 H18 #25 H11 #18 2.712 -0.011 0.067 -0.078 0.000 2.970 0.022 H19 #26 C2 #4 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H19 #26 C3 #5 2.741 0.355 0.683 -0.328 0.000 3.599 0.028 H19 #26 C7 #8 2.667 0.510 0.900 -0.390 0.000 3.599 0.028 H19 #26 H6 #15 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H19 #26 H16 #23 2.986 -0.022 0.020 -0.042 0.000 2.970 0.022 H19 #26 H17 #24 2.415 0.096 0.261 -0.165 0.000 2.970 0.022 H20 #27 C2 #4 2.726 0.383 0.722 -0.339 0.000 3.599 0.028 H20 #27 C3 #5 3.436 -0.026 0.051 -0.076 0.000 3.599 0.028 H20 #27 C7 #8 2.685 0.467 0.841 -0.374 0.000 3.599 0.028 H20 #27 H3 #12 2.642 0.000 0.093 -0.093 0.000 2.970 0.022 H20 #27 H4 #13 2.883 -0.021 0.031 -0.052 0.000 2.970 0.022 H20 #27 H16 #23 2.417 0.094 0.259 -0.165 0.000 2.970 0.022 H20 #27 H17 #24 3.039 -0.021 0.016 -0.037 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-CHLORO-2-METHYLSULFONYL-1-PHENYLETHANONE 981051408 New Structure Name/Conformational Index: CORDOC RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 CL1 #2 CL C1 #3 CR C2 #4 CR C3 #5 C=OR C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB O1 #12 O2S O2 #13 O2S O3 #14 O=CR H11 #15 HC H12 #16 HC H13 #17 HC H21 #18 HC H51 #19 HC H61 #20 HC H71 #21 HC H81 #22 HC H91 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 CL1 #2 12 C1 #3 1 C2 #4 1 C3 #5 3 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 O1 #12 32 O2 #13 32 O3 #14 7 H11 #15 5 H12 #16 5 H13 #17 5 H21 #18 5 H51 #19 5 H61 #20 5 H71 #21 5 H81 #22 5 H91 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 O1 #12 0.000 O2 #13 0.000 O3 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H51 #19 0.000 H61 #20 0.000 H71 #21 0.000 H81 #22 0.000 H91 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.090 CL1 #2 -0.290 C1 #3 0.105 C2 #4 0.456 C3 #5 0.423 C4 #6 0.086 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 O1 #12 -0.650 O2 #13 -0.650 O3 #14 -0.570 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H51 #19 0.150 H61 #20 0.150 H71 #21 0.150 H81 #22 0.150 H91 #23 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 57.69574 Bond Stretching 1.99837 Angle Bending 4.84536 Out-of-Plane Bending 0.03188 Stretch-Bend 0.73894 Bond Torsion Rotatable Bonds 6.01261 Ring Bonds 0.02136 Total Torsion 6.03397 Nonbonded vdW Repulsion 47.54736 vdW Attraction -26.25843 Net vdW 21.28893 Electrostatic 22.75829 RMS gradient = 3.16E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #3 18 1 0 1.780 1.772 0.008 0.015 3.258 S1 #1 C2 #4 18 1 0 1.790 1.772 0.018 0.072 3.258 S1 #1 O1 #12 18 32 0 1.454 1.450 0.004 0.013 10.748 S1 #1 O2 #13 18 32 0 1.451 1.450 0.001 0.000 10.748 CL1 #2 C2 #4 12 1 0 1.787 1.773 0.014 0.039 2.974 C1 #3 H11 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766 C1 #3 H12 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #3 H13 #17 1 5 0 1.092 1.093 -0.001 0.001 4.766 C2 #4 C3 #5 1 3 0 1.514 1.492 0.022 0.142 4.190 C2 #4 H21 #18 1 5 0 1.092 1.093 -0.001 0.001 4.766 C3 #5 C4 #6 3 37 1 1.491 1.457 0.034 0.359 4.488 C3 #5 O3 #14 3 7 0 1.232 1.222 0.010 0.099 12.950 C4 #6 C5 #7 37 37 0 1.399 1.374 0.025 0.243 5.573 C4 #6 C9 #11 37 37 0 1.402 1.374 0.028 0.296 5.573 C5 #7 C6 #8 37 37 0 1.398 1.374 0.024 0.217 5.573 C5 #7 H51 #19 37 5 0 1.085 1.084 0.001 0.001 5.306 C6 #8 C7 #9 37 37 0 1.394 1.374 0.020 0.159 5.573 C6 #8 H61 #20 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #9 C8 #10 37 37 0 1.393 1.374 0.019 0.139 5.573 C7 #9 H71 #21 37 5 0 1.087 1.084 0.003 0.005 5.306 C8 #10 C9 #11 37 37 0 1.395 1.374 0.021 0.175 5.573 C8 #10 H81 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #11 H91 #23 37 5 0 1.089 1.084 0.005 0.010 5.306 TOTAL BOND STRAIN ENERGY = 1.9984 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 1 18 1 0 105.959 101.166 4.793 0.599 1.230 C1 S1 #1 O1 1 18 32 0 105.446 107.066 -1.620 0.084 1.446 C1 S1 #1 O2 1 18 32 0 107.236 107.066 0.170 0.001 1.446 C2 S1 #1 O1 1 18 32 0 107.354 107.066 0.288 0.003 1.446 C2 S1 #1 O2 1 18 32 0 110.006 107.066 2.940 0.268 1.446 O1 S1 #1 O2 32 18 32 0 119.944 120.924 -0.980 0.033 1.569 S1 C1 #3 H11 18 1 5 0 109.915 106.855 3.060 0.133 0.663 S1 C1 #3 H12 18 1 5 0 107.735 106.855 0.880 0.011 0.663 S1 C1 #3 H13 18 1 5 0 108.969 106.855 2.114 0.064 0.663 H11 C1 #3 H12 5 1 5 0 109.122 108.836 0.286 0.001 0.516 H11 C1 #3 H13 5 1 5 0 111.459 108.836 2.623 0.076 0.516 H12 C1 #3 H13 5 1 5 0 109.564 108.836 0.728 0.006 0.516 S1 C2 #4 CL1 18 1 12 0 109.944 104.827 5.117 0.719 1.299 S1 C2 #4 C3 18 1 3 0 110.087 108.119 1.968 0.094 1.120 S1 C2 #4 H21 18 1 5 0 108.896 106.855 2.041 0.060 0.663 CL1 C2 #4 C3 12 1 3 0 110.361 106.064 4.297 0.446 1.136 CL1 C2 #4 H21 12 1 5 0 106.327 108.162 -1.835 0.052 0.698 C3 C2 #4 H21 3 1 5 0 111.149 108.385 2.764 0.107 0.650 C2 C3 #5 C4 1 3 37 1 119.630 115.191 4.439 0.440 1.051 C2 C3 #5 O3 1 3 7 0 123.498 124.410 -0.912 0.017 0.938 C4 C3 #5 O3 37 3 7 1 116.841 119.968 -3.127 0.161 0.734 C3 C4 #6 C5 3 37 37 1 122.583 114.475 8.108 1.085 0.798 C3 C4 #6 C9 3 37 37 1 117.889 114.475 3.414 0.199 0.798 C5 C4 #6 C9 37 37 37 0 119.502 119.977 -0.475 0.003 0.669 C4 C5 #7 C6 37 37 37 0 119.903 119.977 -0.074 0.000 0.669 C4 C5 #7 H51 37 37 5 0 122.270 120.571 1.699 0.035 0.563 C6 C5 #7 H51 37 37 5 0 117.826 120.571 -2.745 0.095 0.563 C5 C6 #8 C7 37 37 37 0 120.287 119.977 0.310 0.001 0.669 C5 C6 #8 H61 37 37 5 0 119.979 120.571 -0.592 0.004 0.563 C7 C6 #8 H61 37 37 5 0 119.734 120.571 -0.837 0.009 0.563 C6 C7 #9 C8 37 37 37 0 120.021 119.977 0.044 0.000 0.669 C6 C7 #9 H71 37 37 5 0 120.029 120.571 -0.542 0.004 0.563 C8 C7 #9 H71 37 37 5 0 119.950 120.571 -0.621 0.005 0.563 C7 C8 #10 C9 37 37 37 0 119.923 119.977 -0.054 0.000 0.669 C7 C8 #10 H81 37 37 5 0 120.134 120.571 -0.437 0.002 0.563 C9 C8 #10 H81 37 37 5 0 119.942 120.571 -0.629 0.005 0.563 C4 C9 #11 C8 37 37 37 0 120.352 119.977 0.375 0.002 0.669 C4 C9 #11 H91 37 37 5 0 120.344 120.571 -0.227 0.001 0.563 C8 C9 #11 H91 37 37 5 0 119.303 120.571 -1.268 0.020 0.563 TOTAL ANGLE STRAIN ENERGY = 4.8454 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 1 18 1 0 105.959 4.793 0.008 0.002 0.023 C2 S1 #1 C1 1 18 1 0 105.959 4.793 0.018 0.005 0.023 C1 S1 #1 O1 1 18 32 0 105.446 -1.620 0.008 0.003 -0.091 O1 S1 #1 C1 32 18 1 0 105.446 -1.620 0.004 -0.007 0.390 C1 S1 #1 O2 1 18 32 0 107.236 0.170 0.008 0.000 -0.091 O2 S1 #1 C1 32 18 1 0 107.236 0.170 0.001 0.000 0.390 C2 S1 #1 O1 1 18 32 0 107.354 0.288 0.018 -0.001 -0.091 O1 S1 #1 C2 32 18 1 0 107.354 0.288 0.004 0.001 0.390 C2 S1 #1 O2 1 18 32 0 110.006 2.940 0.018 -0.012 -0.091 O2 S1 #1 C2 32 18 1 0 110.006 2.940 0.001 0.001 0.390 O1 S1 #1 O2 32 18 32 0 119.944 -0.980 0.004 -0.004 0.404 O2 S1 #1 O1 32 18 32 0 119.944 -0.980 0.001 0.000 0.404 S1 C1 #3 H11 18 1 5 0 109.915 3.060 0.008 0.014 0.218 H11 C1 #3 S1 5 1 18 0 109.915 3.060 -0.002 -0.002 0.121 S1 C1 #3 H12 18 1 5 0 107.735 0.880 0.008 0.004 0.218 H12 C1 #3 S1 5 1 18 0 107.735 0.880 0.000 0.000 0.121 S1 C1 #3 H13 18 1 5 0 108.969 2.114 0.008 0.009 0.218 H13 C1 #3 S1 5 1 18 0 108.969 2.114 -0.001 -0.001 0.121 H11 C1 #3 H12 5 1 5 0 109.122 0.286 -0.002 0.000 0.115 H12 C1 #3 H11 5 1 5 0 109.122 0.286 0.000 0.000 0.115 H11 C1 #3 H13 5 1 5 0 111.459 2.623 -0.002 -0.002 0.115 H13 C1 #3 H11 5 1 5 0 111.459 2.623 -0.001 -0.001 0.115 H12 C1 #3 H13 5 1 5 0 109.564 0.728 0.000 0.000 0.115 H13 C1 #3 H12 5 1 5 0 109.564 0.728 -0.001 0.000 0.115 S1 C2 #4 CL1 18 1 12 0 109.944 5.117 0.018 0.115 0.500 CL1 C2 #4 S1 12 1 18 0 109.944 5.117 0.014 0.088 0.500 S1 C2 #4 C3 18 1 3 0 110.087 1.968 0.018 0.044 0.500 C3 C2 #4 S1 3 1 18 0 110.087 1.968 0.022 0.033 0.300 S1 C2 #4 H21 18 1 5 0 108.896 2.041 0.018 0.020 0.218 H21 C2 #4 S1 5 1 18 0 108.896 2.041 -0.001 -0.001 0.121 CL1 C2 #4 C3 12 1 3 0 110.361 4.297 0.014 0.074 0.500 C3 C2 #4 CL1 3 1 12 0 110.361 4.297 0.022 0.072 0.300 CL1 C2 #4 H21 12 1 5 0 106.327 -1.835 0.014 -0.024 0.380 H21 C2 #4 CL1 5 1 12 0 106.327 -1.835 -0.001 0.000 -0.018 C3 C2 #4 H21 3 1 5 0 111.149 2.764 0.022 0.024 0.157 H21 C2 #4 C3 5 1 3 0 111.149 2.764 -0.001 -0.001 0.115 C2 C3 #5 C4 1 3 37 2 119.630 4.439 0.022 0.054 0.217 C4 C3 #5 C2 37 3 1 2 119.630 4.439 0.034 0.080 0.207 C2 C3 #5 O3 1 3 7 0 123.498 -0.912 0.022 -0.008 0.154 O3 C3 #5 C2 7 3 1 0 123.498 -0.912 0.010 -0.020 0.856 C4 C3 #5 O3 37 3 7 2 116.841 -3.127 0.034 -0.002 0.007 O3 C3 #5 C4 7 3 37 2 116.841 -3.127 0.010 -0.058 0.707 C3 C4 #6 C5 3 37 37 1 122.583 8.108 0.034 0.126 0.179 C5 C4 #6 C3 37 37 3 1 122.583 8.108 0.025 0.112 0.217 C3 C4 #6 C9 3 37 37 1 117.889 3.414 0.034 0.053 0.179 C9 C4 #6 C3 37 37 3 1 117.889 3.414 0.028 0.052 0.217 C5 C4 #6 C9 37 37 37 0 119.502 -0.475 0.025 0.012 -0.411 C9 C4 #6 C5 37 37 37 0 119.502 -0.475 0.028 0.014 -0.411 C4 C5 #7 C6 37 37 37 0 119.903 -0.074 0.025 0.002 -0.411 C6 C5 #7 C4 37 37 37 0 119.903 -0.074 0.024 0.002 -0.411 C4 C5 #7 H51 37 37 5 0 122.270 1.699 0.025 0.027 0.250 H51 C5 #7 C4 5 37 37 0 122.270 1.699 0.001 0.001 0.279 C6 C5 #7 H51 37 37 5 0 117.826 -2.745 0.024 -0.041 0.250 H51 C5 #7 C6 5 37 37 0 117.826 -2.745 0.001 -0.002 0.279 C5 C6 #8 C7 37 37 37 0 120.287 0.310 0.024 -0.008 -0.411 C7 C6 #8 C5 37 37 37 0 120.287 0.310 0.020 -0.007 -0.411 C5 C6 #8 H61 37 37 5 0 119.979 -0.592 0.024 -0.009 0.250 H61 C6 #8 C5 5 37 37 0 119.979 -0.592 0.004 -0.002 0.279 C7 C6 #8 H61 37 37 5 0 119.734 -0.837 0.020 -0.011 0.250 H61 C6 #8 C7 5 37 37 0 119.734 -0.837 0.004 -0.002 0.279 C6 C7 #9 C8 37 37 37 0 120.021 0.044 0.020 -0.001 -0.411 C8 C7 #9 C6 37 37 37 0 120.021 0.044 0.019 -0.001 -0.411 C6 C7 #9 H71 37 37 5 0 120.029 -0.542 0.020 -0.007 0.250 H71 C7 #9 C6 5 37 37 0 120.029 -0.542 0.003 -0.001 0.279 C8 C7 #9 H71 37 37 5 0 119.950 -0.621 0.019 -0.007 0.250 H71 C7 #9 C8 5 37 37 0 119.950 -0.621 0.003 -0.002 0.279 C7 C8 #10 C9 37 37 37 0 119.923 -0.054 0.019 0.001 -0.411 C9 C8 #10 C7 37 37 37 0 119.923 -0.054 0.021 0.001 -0.411 C7 C8 #10 H81 37 37 5 0 120.134 -0.437 0.019 -0.005 0.250 H81 C8 #10 C7 5 37 37 0 120.134 -0.437 0.003 -0.001 0.279 C9 C8 #10 H81 37 37 5 0 119.942 -0.629 0.021 -0.008 0.250 H81 C8 #10 C9 5 37 37 0 119.942 -0.629 0.003 -0.001 0.279 C4 C9 #11 C8 37 37 37 0 120.352 0.375 0.028 -0.011 -0.411 C8 C9 #11 C4 37 37 37 0 120.352 0.375 0.021 -0.008 -0.411 C4 C9 #11 H91 37 37 5 0 120.344 -0.227 0.028 -0.004 0.250 H91 C9 #11 C4 5 37 37 0 120.344 -0.227 0.005 -0.001 0.279 C8 C9 #11 H91 37 37 5 0 119.303 -1.268 0.021 -0.017 0.250 H91 C9 #11 C8 5 37 37 0 119.303 -1.268 0.005 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7389 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C3 C4 O3 #14 1 3 37 7 -1.720 0.009 0.138 C2 C3 O3 C4 #6 1 3 7 37 1.793 0.010 0.138 C4 C3 O3 C2 #4 37 3 7 1 -1.676 0.008 0.138 C3 C4 C5 C9 #11 3 37 37 37 -1.654 0.002 0.027 C3 C4 C9 C5 #7 3 37 37 37 1.577 0.001 0.027 C5 C4 C9 C3 #5 37 37 37 3 -1.602 0.002 0.027 C4 C5 C6 H51 #19 37 37 37 5 0.102 0.000 0.015 C4 C5 H51 C6 #8 37 37 5 37 -0.105 0.000 0.015 C6 C5 H51 C4 #6 37 37 5 37 0.100 0.000 0.015 C5 C6 C7 H61 #20 37 37 37 5 -0.107 0.000 0.015 C5 C6 H61 C7 #9 37 37 5 37 0.107 0.000 0.015 C7 C6 H61 C5 #7 37 37 5 37 -0.107 0.000 0.015 C6 C7 C8 H71 #21 37 37 37 5 0.000 0.000 0.015 C6 C7 H71 C8 #10 37 37 5 37 0.000 0.000 0.015 C8 C7 H71 C6 #8 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H81 #22 37 37 37 5 -0.058 0.000 0.015 C7 C8 H81 C9 #11 37 37 5 37 0.058 0.000 0.015 C9 C8 H81 C7 #9 37 37 5 37 -0.058 0.000 0.015 C4 C9 C8 H91 #23 37 37 37 5 0.271 0.000 0.015 C4 C9 H91 C8 #10 37 37 5 37 -0.271 0.000 0.015 C8 C9 H91 C4 #6 37 37 5 37 0.268 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0319 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #4 C3 #5 C4 18 1 3 37 2 64.292 0.410 0.000 0.500 0.350 S1 C2 #4 C3 #5 O3 18 1 3 7 0 -117.771 0.712 0.000 0.400 0.400 CL1 C2 #4 S1 #1 C1 12 1 18 1 0 40.382 0.024 0.000 0.000 0.100 CL1 C2 #4 S1 #1 O1 12 1 18 32 0 152.690 0.043 0.000 0.000 0.100 CL1 C2 #4 S1 #1 O2 12 1 18 32 0 -75.219 0.015 0.000 0.000 0.100 CL1 C2 #4 C3 #5 C4 12 1 3 37 2 -174.167 0.013 0.000 0.500 0.350 CL1 C2 #4 C3 #5 O3 12 1 3 7 0 3.770 0.398 0.000 0.400 0.400 C1 S1 #1 C2 #4 C3 1 18 1 3 0 162.172 0.020 0.000 0.000 0.100 C1 S1 #1 C2 #4 H21 1 18 1 5 0 -75.741 0.000 0.000 0.000 0.000 C2 S1 #1 C1 #3 H11 1 18 1 5 0 -71.642 0.000 0.000 0.000 0.000 C2 S1 #1 C1 #3 H12 1 18 1 5 0 169.563 0.000 0.000 0.000 0.000 C2 S1 #1 C1 #3 H13 1 18 1 5 0 50.768 0.000 0.000 0.000 0.000 C2 C3 #5 C4 #6 C5 1 3 37 37 1 31.913 0.679 0.000 2.428 0.000 C2 C3 #5 C4 #6 C9 1 3 37 37 1 -149.959 0.609 0.000 2.428 0.000 C3 C2 #4 S1 #1 O1 3 1 18 32 0 -85.521 0.038 0.000 0.000 0.100 C3 C2 #4 S1 #1 O2 3 1 18 32 0 46.570 0.012 0.000 0.000 0.100 C3 C4 #6 C5 #7 C6 3 37 37 37 0 179.322 0.001 0.000 7.000 0.000 C3 C4 #6 C5 #7 H51 3 37 37 5 0 -0.557 0.001 0.000 7.000 0.000 C3 C4 #6 C9 #11 C8 3 37 37 37 0 -179.341 0.001 0.000 7.000 0.000 C3 C4 #6 C9 #11 H91 3 37 37 5 0 0.973 0.002 0.000 7.000 0.000 C4 C3 #5 C2 #4 H21 37 3 1 5 2 -56.452 0.000 0.000 0.000 0.056 C4 C5 #7 C6 #8 C7 37 37 37 37 0 -0.554 0.001 0.000 7.000 0.000 C4 C5 #7 C6 #8 H61 37 37 37 5 0 179.323 0.001 0.000 7.000 0.000 C4 C9 #11 C8 #10 C7 37 37 37 37 0 0.404 0.000 0.000 7.000 0.000 C4 C9 #11 C8 #10 H81 37 37 37 5 0 -179.530 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 O3 37 37 3 7 1 -146.159 0.700 0.000 2.256 0.000 C5 C4 #6 C9 #11 C8 37 37 37 37 0 -1.153 0.003 0.000 7.000 0.000 C5 C4 #6 C9 #11 H91 37 37 37 5 0 179.161 0.002 0.000 7.000 0.000 C5 C6 #8 C7 #9 C8 37 37 37 37 0 -0.202 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 H71 37 37 37 5 0 179.846 0.000 0.000 7.000 0.000 C6 C5 #7 C4 #6 C9 37 37 37 37 0 1.223 0.003 0.000 7.000 0.000 C6 C7 #9 C8 #10 C9 37 37 37 37 0 0.278 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 H81 37 37 37 5 0 -179.789 0.000 0.000 7.000 0.000 C7 C6 #8 C5 #7 H51 37 37 37 5 0 179.331 0.001 0.000 7.000 0.000 C7 C8 #10 C9 #11 H91 37 37 37 5 0 -179.907 0.000 0.000 7.000 0.000 C8 C7 #9 C6 #8 H61 37 37 37 5 0 179.921 0.000 0.000 7.000 0.000 C9 C4 #6 C3 #5 O3 37 37 3 7 1 31.969 0.632 0.000 2.256 0.000 C9 C4 #6 C5 #7 H51 37 37 37 5 0 -178.656 0.004 0.000 7.000 0.000 C9 C8 #10 C7 #9 H71 37 37 37 5 0 -179.771 0.000 0.000 7.000 0.000 O1 S1 #1 C1 #3 H11 32 18 1 5 0 174.725 0.012 0.000 0.585 0.388 O1 S1 #1 C1 #3 H12 32 18 1 5 0 55.931 0.406 0.000 0.585 0.388 O1 S1 #1 C1 #3 H13 32 18 1 5 0 -62.865 0.465 0.000 0.585 0.388 O1 S1 #1 C2 #4 H21 32 18 1 5 0 36.567 0.336 0.000 0.585 0.388 O2 S1 #1 C1 #3 H11 32 18 1 5 0 45.828 0.352 0.000 0.585 0.388 O2 S1 #1 C1 #3 H12 32 18 1 5 0 -72.967 0.578 0.000 0.585 0.388 O2 S1 #1 C1 #3 H13 32 18 1 5 0 168.238 0.060 0.000 0.585 0.388 O2 S1 #1 C2 #4 H21 32 18 1 5 0 168.658 0.056 0.000 0.585 0.388 O3 C3 #5 C2 #4 H21 7 3 1 5 0 121.485 -0.558 0.659 -1.407 0.308 H51 C5 #7 C6 #8 H61 5 37 37 5 0 -0.793 0.001 0.000 7.000 0.000 H61 C6 #8 C7 #9 H71 5 37 37 5 0 -0.030 0.000 0.000 7.000 0.000 H71 C7 #9 C8 #10 H81 5 37 37 5 0 0.162 0.000 0.000 7.000 0.000 H81 C8 #10 C9 #11 H91 5 37 37 5 0 0.160 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.0340 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 50.060 21.289 47.547 -26.258 22.758 6.013 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #3 CL1 #2 3.117 1.315 2.723 -1.408 -2.399 4.017 0.136 C3 #5 C1 #3 4.174 -0.062 0.034 -0.096 2.622 3.961 0.068 C4 #6 S1 #1 3.291 0.749 1.860 -1.111 7.001 4.100 0.133 C4 #6 CL1 #2 4.131 -0.136 0.141 -0.278 -1.489 4.142 0.136 C5 #7 S1 #1 3.624 0.021 0.618 -0.596 -14.774 4.100 0.133 C5 #7 CL1 #2 4.771 -0.086 0.021 -0.108 2.996 4.142 0.136 C5 #7 C2 #4 3.074 0.959 1.785 -0.826 -5.455 4.075 0.067 C6 #8 S1 #1 4.752 -0.082 0.019 -0.101 -11.303 4.100 0.133 C6 #8 C2 #4 4.447 -0.054 0.021 -0.075 -5.053 4.075 0.067 C6 #8 C3 #5 3.808 -0.048 0.167 -0.215 -4.094 4.095 0.067 C7 #9 C3 #5 4.289 -0.062 0.037 -0.099 -4.854 4.095 0.067 C7 #9 C4 #6 2.799 3.907 5.743 -1.836 -1.130 4.193 0.068 C8 #10 C3 #5 3.772 -0.041 0.188 -0.229 -4.133 4.095 0.067 C8 #10 C5 #7 2.796 3.940 5.786 -1.846 1.969 4.193 0.068 C9 #11 S1 #1 4.262 -0.126 0.081 -0.207 -12.586 4.100 0.133 C9 #11 C2 #4 3.805 -0.050 0.158 -0.208 -4.421 4.075 0.067 C9 #11 C6 #8 2.787 4.073 5.960 -1.886 1.975 4.193 0.068 O1 #12 CL1 #2 4.113 -0.121 0.065 -0.186 11.277 3.888 0.135 O1 #12 C3 #5 3.342 0.032 0.360 -0.328 -20.179 3.823 0.068 O1 #12 C4 #6 3.313 0.150 0.556 -0.407 -5.532 3.955 0.064 O1 #12 C5 #7 3.110 0.509 1.121 -0.612 10.246 3.955 0.064 O1 #12 C6 #8 3.974 -0.064 0.061 -0.125 8.045 3.955 0.064 O1 #12 C9 #11 4.309 -0.052 0.021 -0.073 7.428 3.955 0.064 O2 #13 CL1 #2 3.449 0.008 0.596 -0.587 13.418 3.888 0.135 O2 #13 C3 #5 3.015 0.514 1.151 -0.637 -22.332 3.823 0.068 O2 #13 C4 #6 3.598 -0.028 0.210 -0.239 -5.101 3.955 0.064 O2 #13 C5 #7 4.317 -0.052 0.021 -0.072 7.415 3.955 0.064 O2 #13 C9 #11 4.138 -0.060 0.036 -0.096 7.730 3.955 0.064 O3 #14 S1 #1 3.658 -0.125 0.200 -0.325 -41.712 3.784 0.130 O3 #14 CL1 #2 2.891 1.936 3.565 -1.628 13.999 3.845 0.128 O3 #14 C5 #7 3.550 -0.023 0.207 -0.231 5.915 3.916 0.061 O3 #14 C8 #10 4.153 -0.054 0.028 -0.083 6.755 3.916 0.061 O3 #14 C9 #11 2.783 1.824 2.931 -1.107 7.517 3.916 0.061 O3 #14 O2 #13 3.620 -0.075 0.061 -0.136 33.525 3.559 0.076 H11 #15 CL1 #2 2.823 0.681 1.301 -0.620 0.000 3.713 0.053 H11 #15 C2 #4 3.145 0.013 0.149 -0.135 0.000 3.599 0.028 H11 #15 O1 #12 3.511 -0.032 0.020 -0.053 0.000 3.368 0.034 H11 #15 O2 #13 2.767 0.124 0.372 -0.247 0.000 3.368 0.034 H12 #16 CL1 #2 4.191 -0.037 0.011 -0.047 0.000 3.713 0.053 H12 #16 C2 #4 3.789 -0.026 0.014 -0.040 0.000 3.599 0.028 H12 #16 O1 #12 2.769 0.123 0.369 -0.246 0.000 3.368 0.034 H12 #16 O2 #13 2.937 0.019 0.187 -0.168 0.000 3.368 0.034 H13 #17 CL1 #2 3.168 0.073 0.368 -0.295 0.000 3.713 0.053 H13 #17 C2 #4 2.947 0.109 0.314 -0.206 0.000 3.599 0.028 H13 #17 O1 #12 2.841 0.067 0.275 -0.208 0.000 3.368 0.034 H13 #17 O2 #13 3.516 -0.032 0.020 -0.052 0.000 3.368 0.034 H21 #18 C1 #3 3.171 0.007 0.135 -0.128 0.000 3.599 0.028 H21 #18 C4 #6 2.873 0.335 0.631 -0.297 0.000 3.793 0.025 H21 #18 C5 #7 2.866 0.347 0.649 -0.302 0.000 3.793 0.025 H21 #18 O1 #12 2.708 0.188 0.472 -0.284 0.000 3.368 0.034 H21 #18 O2 #13 3.557 -0.031 0.017 -0.048 0.000 3.368 0.034 H21 #18 O3 #14 3.144 -0.033 0.062 -0.095 0.000 3.280 0.036 H21 #18 H13 #17 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022 H51 #19 S1 #1 3.466 -0.048 0.102 -0.150 15.438 3.643 0.054 H51 #19 C2 #4 2.824 0.229 0.500 -0.271 7.906 3.599 0.028 H51 #19 C3 #5 2.802 0.290 0.585 -0.295 5.537 3.633 0.027 H51 #19 C7 #9 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025 H51 #19 C8 #10 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H51 #19 C9 #11 3.420 -0.007 0.090 -0.097 -1.615 3.793 0.025 H51 #19 O1 #12 2.866 0.052 0.248 -0.197 -11.102 3.368 0.034 H51 #19 H21 #18 2.259 0.279 0.533 -0.254 0.000 2.970 0.022 H61 #20 C4 #6 3.407 -0.005 0.094 -0.099 0.931 3.793 0.025 H61 #20 C8 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H61 #20 C9 #11 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H61 #20 H51 #19 2.448 0.073 0.224 -0.151 2.243 2.970 0.022 H71 #21 C4 #6 3.886 -0.024 0.018 -0.042 1.091 3.793 0.025 H71 #21 C5 #7 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H71 #21 C9 #11 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H71 #21 H61 #20 2.478 0.055 0.195 -0.140 2.217 2.970 0.022 H81 #22 C4 #6 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025 H81 #22 C5 #7 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H81 #22 C6 #8 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H81 #22 H71 #21 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H91 #23 C3 #5 2.677 0.537 0.933 -0.396 5.793 3.633 0.027 H91 #23 C5 #7 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025 H91 #23 C6 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H91 #23 C7 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H91 #23 O3 #14 2.533 0.377 0.763 -0.386 -10.993 3.280 0.036 H91 #23 H81 #22 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: POTASSIUM N-FORMYL-DITHIOCARBAMATE 981051408 New Structure Name/Conformational Index: CORWUB10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S13 #1 S2CM S23 #2 S2CM C13 #3 CS2M N13 #4 NC=O C23 #5 C=ON O13 #6 O=CN H13 #7 HNCO H23 #8 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S13 #1 72 S23 #2 72 C13 #3 41 N13 #4 10 C23 #5 3 O13 #6 7 H13 #7 28 H23 #8 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S13 #1 -0.500 S23 #2 -0.500 C13 #3 0.000 N13 #4 0.000 C23 #5 0.000 O13 #6 0.000 H13 #7 0.000 H23 #8 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S13 #1 -0.750 S23 #2 -0.750 C13 #3 0.796 N13 #4 -0.726 C23 #5 0.570 O13 #6 -0.570 H13 #7 0.370 H23 #8 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -84.01803 Bond Stretching 0.32598 Angle Bending 8.24563 Out-of-Plane Bending 0.00000 Stretch-Bend -0.68716 Bond Torsion Rotatable Bonds 0.98100 Ring Bonds 0.00000 Total Torsion 0.98100 Nonbonded vdW Repulsion 12.71040 vdW Attraction -5.33819 Net vdW 7.37221 Electrostatic -100.25568 RMS gradient = 1.72E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S13 #1 C13 #3 72 41 0 1.691 1.678 0.013 0.057 4.519 S23 #2 C13 #3 72 41 0 1.699 1.678 0.021 0.144 4.519 C13 #3 N13 #4 41 10 0 1.328 1.325 0.003 0.004 7.466 N13 #4 C23 #5 10 3 0 1.359 1.369 -0.010 0.045 5.829 N13 #4 H13 #7 10 28 0 1.008 1.015 -0.007 0.022 6.663 C23 #5 O13 #6 3 7 0 1.230 1.222 0.008 0.052 12.950 C23 #5 H23 #8 3 5 0 1.098 1.101 -0.003 0.002 4.650 TOTAL BOND STRAIN ENERGY = 0.3260 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S13 C13 #3 S23 72 41 72 0 123.386 130.128 -6.742 0.952 0.912 S13 C13 #3 N13 72 41 10 0 124.925 121.240 3.685 0.301 1.039 S23 C13 #3 N13 72 41 10 0 111.689 121.240 -9.551 2.216 1.039 C13 N13 #4 C23 41 10 3 0 126.067 115.913 10.154 2.306 1.098 C13 N13 #4 H13 41 10 28 0 119.504 128.067 -8.563 0.954 0.560 C23 N13 #4 H13 3 10 28 0 114.429 120.277 -5.848 0.449 0.575 N13 C23 #5 O13 10 3 7 0 122.227 127.152 -4.925 0.499 0.907 N13 C23 #5 H23 10 3 5 0 116.835 111.761 5.074 0.476 0.874 O13 C23 #5 H23 7 3 5 0 120.939 123.439 -2.500 0.093 0.670 TOTAL ANGLE STRAIN ENERGY = 8.2456 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S13 C13 #3 S23 72 41 72 0 123.386 -6.742 0.013 -0.113 0.500 S23 C13 #3 S13 72 41 72 0 123.386 -6.742 0.021 -0.182 0.500 S13 C13 #3 N13 72 41 10 0 124.925 3.685 0.013 0.062 0.500 N13 C13 #3 S13 10 41 72 0 124.925 3.685 0.003 0.007 0.300 S23 C13 #3 N13 72 41 10 0 111.689 -9.551 0.021 -0.258 0.500 N13 C13 #3 S23 10 41 72 0 111.689 -9.551 0.003 -0.019 0.300 C13 N13 #4 C23 41 10 3 0 126.067 10.154 0.003 0.021 0.300 C23 N13 #4 C13 3 10 41 0 126.067 10.154 -0.010 -0.078 0.300 C13 N13 #4 H13 41 10 28 0 119.504 -8.563 0.003 -0.017 0.300 H13 N13 #4 C13 28 10 41 0 119.504 -8.563 -0.007 0.015 0.100 C23 N13 #4 H13 3 10 28 0 114.429 -5.848 -0.010 0.021 0.137 H13 N13 #4 C23 28 10 3 0 114.429 -5.848 -0.007 0.007 0.066 N13 C23 #5 O13 10 3 7 0 122.227 -4.925 -0.010 0.045 0.353 O13 C23 #5 N13 7 3 10 0 122.227 -4.925 0.008 -0.072 0.771 N13 C23 #5 H23 10 3 5 0 116.835 5.074 -0.010 -0.081 0.619 H23 C23 #5 N13 5 3 10 0 116.835 5.074 -0.003 -0.005 0.169 O13 C23 #5 H23 7 3 5 0 120.939 -2.500 0.008 -0.038 0.805 H23 C23 #5 O13 5 3 7 0 120.939 -2.500 -0.003 0.001 0.032 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6872 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S13 C13 S23 N13 #4 72 41 72 10 0.000 0.000 0.180 S13 C13 N13 S23 #2 72 41 10 72 0.000 0.000 0.180 S23 C13 N13 S13 #1 72 41 10 72 0.000 0.000 0.180 C13 N13 C23 H13 #7 41 10 3 28 0.000 0.000 -0.030 C13 N13 H13 C23 #5 41 10 28 3 0.000 0.000 -0.030 C23 N13 H13 C13 #3 3 10 28 41 0.000 0.000 -0.030 N13 C23 O13 H23 #8 10 3 7 5 0.000 0.000 0.102 N13 C23 H23 O13 #6 10 3 5 7 0.000 0.000 0.102 O13 C23 H23 N13 #4 7 3 5 10 0.000 0.000 0.102 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S13 C13 #3 N13 #4 C23 72 41 10 3 0 0.004 0.000 0.000 6.000 0.000 S13 C13 #3 N13 #4 H13 72 41 10 28 0 179.998 0.000 0.000 6.000 0.000 S23 C13 #3 N13 #4 C23 72 41 10 3 0 -180.000 0.000 0.000 6.000 0.000 S23 C13 #3 N13 #4 H13 72 41 10 28 0 -0.006 0.000 0.000 6.000 0.000 C13 N13 #4 C23 #5 O13 41 10 3 7 0 179.995 0.000 0.000 6.000 0.000 C13 N13 #4 C23 #5 H23 41 10 3 5 0 -0.007 0.000 0.000 6.000 0.000 O13 C23 #5 N13 #4 H13 7 3 10 28 0 0.001 0.981 1.435 4.975 -0.454 H13 N13 #4 C23 #5 H23 28 10 3 5 0 179.999 0.000 -0.388 5.972 0.459 TOTAL TORSION STRAIN ENERGY = 0.9810 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -91.902 7.372 12.710 -5.338 -100.256 0.981 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C23 #5 S13 #1 3.109 3.857 6.120 -2.263 -33.700 4.407 0.119 C23 #5 S23 #2 3.842 0.066 0.647 -0.581 -27.354 4.407 0.119 O13 #6 S13 #1 4.339 -0.096 0.081 -0.177 32.348 4.281 0.097 O13 #6 S23 #2 4.753 -0.072 0.025 -0.097 29.554 4.281 0.097 O13 #6 C13 #3 3.505 -0.046 0.168 -0.213 -31.787 3.776 0.066 H13 #7 S23 #2 2.551 0.015 0.149 -0.134 -26.574 2.924 0.028 H13 #7 O13 #6 2.434 -0.019 0.020 -0.039 -21.142 2.443 0.019 H23 #8 S13 #1 2.686 3.094 4.387 -1.293 -5.463 4.182 0.037 H23 #8 S23 #2 4.295 -0.036 0.027 -0.063 -3.439 4.182 0.037 H23 #8 C13 #3 2.638 0.641 1.076 -0.435 4.425 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-METHYL-2(3H)-BENZOTHIAZOLONE 981051408 New Structure Name/Conformational Index: COSFAR RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S O1 #2 O=CN N1 #3 NC=O C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 C=ON C8 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H11 #16 HC H22 #17 HC H33 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 O1 #2 7 N1 #3 10 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 3 C8 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H11 #16 5 H22 #17 5 H33 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H11 #16 0.000 H22 #17 0.000 H33 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.242 O1 #2 -0.570 N1 #3 -0.477 C1 #4 -0.150 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 0.117 C6 #9 0.102 C7 #10 0.771 C8 #11 0.300 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H11 #16 0.000 H22 #17 0.000 H33 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.08160 Bond Stretching 1.44963 Angle Bending 8.17192 Out-of-Plane Bending 0.00000 Stretch-Bend -0.35535 Bond Torsion Rotatable Bonds -1.03876 Ring Bonds -0.46600 Total Torsion -1.50476 Nonbonded vdW Repulsion 32.38231 vdW Attraction -16.21802 Net vdW 16.16429 Electrostatic -23.84413 RMS gradient = 2.87E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C6 #9 15 37 0 1.769 1.765 0.004 0.004 3.565 S1 #1 C7 #10 15 3 0 1.774 1.748 0.026 0.168 3.536 O1 #2 C7 #10 7 3 0 1.221 1.222 -0.001 0.001 12.950 N1 #3 C5 #8 10 37 0 1.409 1.395 0.014 0.076 5.482 N1 #3 C7 #10 10 3 0 1.387 1.369 0.018 0.138 5.829 N1 #3 C8 #11 10 1 0 1.442 1.436 0.006 0.010 4.664 C1 #4 C2 #5 37 37 0 1.396 1.374 0.022 0.188 5.573 C1 #4 C6 #9 37 37 0 1.386 1.374 0.012 0.054 5.573 C1 #4 H1 #12 37 5 0 1.086 1.084 0.002 0.001 5.306 C2 #5 C3 #6 37 37 0 1.403 1.374 0.029 0.309 5.573 C2 #5 H2 #13 37 5 0 1.088 1.084 0.004 0.006 5.306 C3 #6 C4 #7 37 37 0 1.399 1.374 0.025 0.231 5.573 C3 #6 H3 #14 37 5 0 1.088 1.084 0.004 0.006 5.306 C4 #7 C5 #8 37 37 0 1.389 1.374 0.015 0.083 5.573 C4 #7 H4 #15 37 5 0 1.084 1.084 0.000 0.000 5.306 C5 #8 C6 #9 37 37 0 1.395 1.374 0.021 0.174 5.573 C8 #11 H11 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #11 H22 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #11 H33 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.4496 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C6 S1 #1 C7 37 15 3 0 91.505 98.541 -7.036 1.489 1.308 C5 N1 #3 C7 37 10 3 0 115.105 118.596 -3.491 0.280 1.023 C5 N1 #3 C8 37 10 1 0 122.697 116.332 6.365 0.881 1.038 C7 N1 #3 C8 3 10 1 0 122.197 119.600 2.597 0.119 0.821 C2 C1 #4 C6 37 37 37 0 118.387 119.977 -1.590 0.037 0.669 C2 C1 #4 H1 37 37 5 0 120.617 120.571 0.046 0.000 0.563 C6 C1 #4 H1 37 37 5 0 120.996 120.571 0.425 0.002 0.563 C1 C2 #5 C3 37 37 37 0 120.450 119.977 0.473 0.003 0.669 C1 C2 #5 H2 37 37 5 0 119.801 120.571 -0.770 0.007 0.563 C3 C2 #5 H2 37 37 5 0 119.749 120.571 -0.822 0.008 0.563 C2 C3 #6 C4 37 37 37 0 120.656 119.977 0.679 0.007 0.669 C2 C3 #6 H3 37 37 5 0 119.578 120.571 -0.993 0.012 0.563 C4 C3 #6 H3 37 37 5 0 119.765 120.571 -0.806 0.008 0.563 C3 C4 #7 C5 37 37 37 0 118.551 119.977 -1.426 0.030 0.669 C3 C4 #7 H4 37 37 5 0 119.617 120.571 -0.954 0.011 0.563 C5 C4 #7 H4 37 37 5 0 121.832 120.571 1.261 0.019 0.563 N1 C5 #8 C4 10 37 37 0 126.701 117.918 8.783 1.627 1.025 N1 C5 #8 C6 10 37 37 0 112.778 117.918 -5.140 0.615 1.025 C4 C5 #8 C6 37 37 37 0 120.521 119.977 0.544 0.004 0.669 S1 C6 #9 C1 15 37 37 0 127.686 121.037 6.649 0.698 0.755 S1 C6 #9 C5 15 37 37 0 110.879 121.037 -10.158 1.829 0.755 C1 C6 #9 C5 37 37 37 0 121.435 119.977 1.458 0.031 0.669 S1 C7 #10 O1 15 3 7 0 122.810 123.313 -0.503 0.006 1.101 S1 C7 #10 N1 15 3 10 0 109.733 112.206 -2.473 0.159 1.167 O1 C7 #10 N1 7 3 10 0 127.457 127.152 0.305 0.002 0.907 N1 C8 #11 H11 10 1 5 0 109.379 107.646 1.733 0.048 0.740 N1 C8 #11 H22 10 1 5 0 109.374 107.646 1.728 0.048 0.740 N1 C8 #11 H33 10 1 5 0 110.952 107.646 3.306 0.173 0.740 H11 C8 #11 H22 5 1 5 0 109.954 108.836 1.118 0.014 0.516 H11 C8 #11 H33 5 1 5 0 108.584 108.836 -0.252 0.001 0.516 H22 C8 #11 H33 5 1 5 0 108.583 108.836 -0.253 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 8.1719 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C6 S1 #1 C7 37 15 3 0 91.505 -7.036 0.004 -0.020 0.300 C7 S1 #1 C6 3 15 37 0 91.505 -7.036 0.026 -0.140 0.300 C5 N1 #3 C7 37 10 3 0 115.105 -3.491 0.014 -0.037 0.300 C7 N1 #3 C5 3 10 37 0 115.105 -3.491 0.018 -0.049 0.300 C5 N1 #3 C8 37 10 1 0 122.697 6.365 0.014 0.067 0.300 C8 N1 #3 C5 1 10 37 0 122.697 6.365 0.006 0.026 0.300 C7 N1 #3 C8 3 10 1 0 122.197 2.597 0.018 0.041 0.340 C8 N1 #3 C7 1 10 3 0 122.197 2.597 0.006 -0.001 -0.021 C2 C1 #4 C6 37 37 37 0 118.387 -1.590 0.022 0.036 -0.411 C6 C1 #4 C2 37 37 37 0 118.387 -1.590 0.012 0.019 -0.411 C2 C1 #4 H1 37 37 5 0 120.617 0.046 0.022 0.001 0.250 H1 C1 #4 C2 5 37 37 0 120.617 0.046 0.002 0.000 0.279 C6 C1 #4 H1 37 37 5 0 120.996 0.425 0.012 0.003 0.250 H1 C1 #4 C6 5 37 37 0 120.996 0.425 0.002 0.000 0.279 C1 C2 #5 C3 37 37 37 0 120.450 0.473 0.022 -0.011 -0.411 C3 C2 #5 C1 37 37 37 0 120.450 0.473 0.029 -0.014 -0.411 C1 C2 #5 H2 37 37 5 0 119.801 -0.770 0.022 -0.011 0.250 H2 C2 #5 C1 5 37 37 0 119.801 -0.770 0.004 -0.002 0.279 C3 C2 #5 H2 37 37 5 0 119.749 -0.822 0.029 -0.015 0.250 H2 C2 #5 C3 5 37 37 0 119.749 -0.822 0.004 -0.002 0.279 C2 C3 #6 C4 37 37 37 0 120.656 0.679 0.029 -0.020 -0.411 C4 C3 #6 C2 37 37 37 0 120.656 0.679 0.025 -0.017 -0.411 C2 C3 #6 H3 37 37 5 0 119.578 -0.993 0.029 -0.018 0.250 H3 C3 #6 C2 5 37 37 0 119.578 -0.993 0.004 -0.003 0.279 C4 C3 #6 H3 37 37 5 0 119.765 -0.806 0.025 -0.012 0.250 H3 C3 #6 C4 5 37 37 0 119.765 -0.806 0.004 -0.002 0.279 C3 C4 #7 C5 37 37 37 0 118.551 -1.426 0.025 0.036 -0.411 C5 C4 #7 C3 37 37 37 0 118.551 -1.426 0.015 0.021 -0.411 C3 C4 #7 H4 37 37 5 0 119.617 -0.954 0.025 -0.015 0.250 H4 C4 #7 C3 5 37 37 0 119.617 -0.954 0.000 0.000 0.279 C5 C4 #7 H4 37 37 5 0 121.832 1.261 0.015 0.012 0.250 H4 C4 #7 C5 5 37 37 0 121.832 1.261 0.000 0.000 0.279 N1 C5 #8 C4 10 37 37 0 126.701 8.783 0.014 0.093 0.300 C4 C5 #8 N1 37 37 10 0 126.701 8.783 0.015 0.097 0.300 N1 C5 #8 C6 10 37 37 0 112.778 -5.140 0.014 -0.054 0.300 C6 C5 #8 N1 37 37 10 0 112.778 -5.140 0.021 -0.082 0.300 C4 C5 #8 C6 37 37 37 0 120.521 0.544 0.015 -0.008 -0.411 C6 C5 #8 C4 37 37 37 0 120.521 0.544 0.021 -0.012 -0.411 S1 C6 #9 C1 15 37 37 0 127.686 6.649 0.004 0.041 0.650 C1 C6 #9 S1 37 37 15 0 127.686 6.649 0.012 0.051 0.259 S1 C6 #9 C5 15 37 37 0 110.879 -10.158 0.004 -0.063 0.650 C5 C6 #9 S1 37 37 15 0 110.879 -10.158 0.021 -0.141 0.259 C1 C6 #9 C5 37 37 37 0 121.435 1.458 0.012 -0.018 -0.411 C5 C6 #9 C1 37 37 37 0 121.435 1.458 0.021 -0.032 -0.411 S1 C7 #10 O1 15 3 7 0 122.810 -0.503 0.026 -0.017 0.500 O1 C7 #10 S1 7 3 15 0 122.810 -0.503 -0.001 0.000 0.300 S1 C7 #10 N1 15 3 10 0 109.733 -2.473 0.026 -0.082 0.500 N1 C7 #10 S1 10 3 15 0 109.733 -2.473 0.018 -0.034 0.300 O1 C7 #10 N1 7 3 10 0 127.457 0.305 -0.001 -0.001 0.771 N1 C7 #10 O1 10 3 7 0 127.457 0.305 0.018 0.005 0.353 N1 C8 #11 H11 10 1 5 0 109.379 1.733 0.006 0.006 0.261 H11 C8 #11 N1 5 1 10 0 109.379 1.733 0.001 0.000 0.043 N1 C8 #11 H22 10 1 5 0 109.374 1.728 0.006 0.006 0.261 H22 C8 #11 N1 5 1 10 0 109.374 1.728 0.001 0.000 0.043 N1 C8 #11 H33 10 1 5 0 110.952 3.306 0.006 0.012 0.261 H33 C8 #11 N1 5 1 10 0 110.952 3.306 0.001 0.000 0.043 H11 C8 #11 H22 5 1 5 0 109.954 1.118 0.001 0.000 0.115 H22 C8 #11 H11 5 1 5 0 109.954 1.118 0.001 0.000 0.115 H11 C8 #11 H33 5 1 5 0 108.584 -0.252 0.001 0.000 0.115 H33 C8 #11 H11 5 1 5 0 108.584 -0.252 0.001 0.000 0.115 H22 C8 #11 H33 5 1 5 0 108.583 -0.253 0.001 0.000 0.115 H33 C8 #11 H22 5 1 5 0 108.583 -0.253 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3554 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C5 N1 C7 C8 #11 37 10 3 1 0.000 0.000 -0.020 C5 N1 C8 C7 #10 37 10 1 3 0.000 0.000 -0.020 C7 N1 C8 C5 #8 3 10 1 37 0.000 0.000 -0.020 C2 C1 C6 H1 #12 37 37 37 5 0.000 0.000 0.015 C2 C1 H1 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C1 H1 C2 #5 37 37 5 37 0.000 0.000 0.015 C1 C2 C3 H2 #13 37 37 37 5 0.000 0.000 0.015 C1 C2 H2 C3 #6 37 37 5 37 0.000 0.000 0.015 C3 C2 H2 C1 #4 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #7 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #5 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015 N1 C5 C4 C6 #9 10 37 37 37 0.000 0.000 0.035 N1 C5 C6 C4 #7 10 37 37 37 0.000 0.000 0.035 C4 C5 C6 N1 #3 37 37 37 10 0.000 0.000 0.035 S1 C6 C1 C5 #8 15 37 37 37 0.000 0.000 0.025 S1 C6 C5 C1 #4 15 37 37 37 0.000 0.000 0.025 C1 C6 C5 S1 #1 37 37 37 15 0.000 0.000 0.025 S1 C7 O1 N1 #3 15 3 7 10 0.000 0.000 0.130 S1 C7 N1 O1 #2 15 3 10 7 0.000 0.000 0.130 O1 C7 N1 S1 #1 7 3 10 15 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C6 #9 C1 #4 C2 15 37 37 37 0 180.000 0.000 0.000 7.000 0.000 S1 C6 #9 C1 #4 H1 15 37 37 5 0 0.005 0.000 0.000 7.000 0.000 S1 C6 #9 C5 #8 N1 15 37 37 10 0 0.002 0.000 0.000 7.000 0.000 S1 C6 #9 C5 #8 C4 15 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 S1 C7 #10 N1 #3 C5 15 3 10 37 0 0.002 0.000 0.000 6.000 0.000 S1 C7 #10 N1 #3 C8 15 3 10 1 0 180.000 0.000 0.000 6.000 0.000 O1 C7 #10 S1 #1 C6 7 3 15 37 0 -180.000 0.000 0.000 1.423 0.000 O1 C7 #10 N1 #3 C5 7 3 10 37 0 -179.999 0.000 0.000 6.000 0.000 O1 C7 #10 N1 #3 C8 7 3 10 1 0 -0.001 -0.466 -0.319 6.294 -0.147 N1 C5 #8 C4 #7 C3 10 37 37 37 0 179.997 0.000 0.000 7.000 0.000 N1 C5 #8 C4 #7 H4 10 37 37 5 0 0.004 0.000 0.000 7.000 0.000 N1 C5 #8 C6 #9 C1 10 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 N1 C7 #10 S1 #1 C6 10 3 15 37 0 -0.001 0.000 0.000 1.423 0.000 C1 C2 #5 C3 #6 C4 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 H3 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 C1 C6 #9 S1 #1 C7 37 37 15 3 0 179.998 0.000 0.000 1.300 0.000 C1 C6 #9 C5 #8 C4 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C2 C1 #4 C6 #9 C5 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 H4 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 C6 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 H1 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C4 C3 #6 C2 #5 H2 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C4 C5 #8 N1 #3 C7 37 37 10 3 0 179.998 0.000 0.000 6.000 0.000 C4 C5 #8 N1 #3 C8 37 37 10 1 0 0.001 0.000 0.000 6.000 0.000 C5 N1 #3 C8 #11 H11 37 10 1 5 0 -60.239 0.000 0.000 0.000 0.300 C5 N1 #3 C8 #11 H22 37 10 1 5 0 60.237 0.000 0.000 0.000 0.300 C5 N1 #3 C8 #11 H33 37 10 1 5 0 179.997 0.000 0.000 0.000 0.300 C5 C4 #7 C3 #6 H3 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C5 C6 #9 S1 #1 C7 37 37 15 3 0 -0.001 0.000 0.000 1.300 0.000 C5 C6 #9 C1 #4 H1 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C6 C1 #4 C2 #5 H2 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C6 C5 #8 N1 #3 C7 37 37 10 3 0 -0.003 0.000 0.000 6.000 0.000 C6 C5 #8 N1 #3 C8 37 37 10 1 0 180.000 0.000 0.000 6.000 0.000 C6 C5 #8 C4 #7 H4 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C7 N1 #3 C8 #11 H11 3 10 1 5 0 119.764 0.520 -2.099 1.363 0.021 C7 N1 #3 C8 #11 H22 3 10 1 5 0 -119.761 0.520 -2.099 1.363 0.021 C7 N1 #3 C8 #11 H33 3 10 1 5 0 -0.001 -2.078 -2.099 1.363 0.021 H1 C1 #4 C2 #5 H2 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H2 C2 #5 C3 #6 H3 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 H3 C3 #6 C4 #7 H4 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -1.5048 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -8.719 16.164 32.382 -16.218 -23.844 -1.039 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 N1 #3 3.640 -0.014 0.260 -0.274 4.830 4.055 0.068 C2 #5 S1 #1 4.088 -0.121 0.243 -0.364 2.189 4.286 0.134 C2 #5 N1 #3 4.178 -0.065 0.046 -0.112 5.621 4.055 0.068 C3 #6 S1 #1 4.521 -0.121 0.067 -0.188 2.643 4.286 0.134 C3 #6 N1 #3 3.737 -0.042 0.189 -0.231 4.706 4.055 0.068 C4 #7 S1 #1 3.946 -0.082 0.376 -0.458 2.267 4.286 0.134 C4 #7 C1 #4 2.823 3.586 5.323 -1.737 1.950 4.193 0.068 C5 #8 O1 #2 3.533 -0.018 0.220 -0.238 -4.635 3.916 0.061 C5 #8 C2 #5 2.777 4.205 6.131 -1.926 -1.546 4.193 0.068 C6 #9 O1 #2 3.738 -0.055 0.110 -0.165 -3.804 3.916 0.061 C6 #9 C3 #6 2.766 4.377 6.356 -1.978 -1.347 4.193 0.068 C7 #10 C1 #4 3.915 -0.061 0.118 -0.179 -7.264 4.095 0.067 C7 #10 C4 #7 3.689 -0.018 0.246 -0.264 -7.703 4.095 0.067 C8 #11 S1 #1 3.993 -0.117 0.229 -0.346 -4.483 4.180 0.128 C8 #11 O1 #2 2.909 0.639 1.326 -0.687 -14.397 3.747 0.067 C8 #11 C3 #6 4.412 -0.055 0.024 -0.079 -3.350 4.075 0.067 C8 #11 C4 #7 3.019 1.212 2.138 -0.926 -3.653 4.075 0.067 C8 #11 C6 #9 3.700 -0.027 0.222 -0.250 2.023 4.075 0.067 H1 #12 S1 #1 3.062 0.403 0.851 -0.448 -2.911 3.929 0.044 H1 #12 C3 #6 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H1 #12 C4 #7 3.909 -0.024 0.017 -0.040 -1.887 3.793 0.025 H1 #12 C5 #8 3.412 -0.006 0.092 -0.098 1.263 3.793 0.025 H2 #13 C4 #7 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H2 #13 C5 #8 3.865 -0.024 0.019 -0.043 1.488 3.793 0.025 H2 #13 C6 #9 3.379 -0.001 0.103 -0.104 1.106 3.793 0.025 H2 #13 H1 #12 2.490 0.049 0.185 -0.136 2.206 2.970 0.022 H3 #14 C1 #4 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H3 #14 C5 #8 3.385 -0.002 0.101 -0.103 1.273 3.793 0.025 H3 #14 C6 #9 3.854 -0.024 0.020 -0.044 1.295 3.793 0.025 H3 #14 H2 #13 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H4 #15 N1 #3 2.810 0.224 0.501 -0.277 -6.231 3.563 0.030 H4 #15 C1 #4 3.908 -0.024 0.017 -0.040 -1.888 3.793 0.025 H4 #15 C2 #5 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H4 #15 C6 #9 3.411 -0.006 0.092 -0.098 1.096 3.793 0.025 H4 #15 C8 #11 2.774 0.300 0.603 -0.303 5.293 3.599 0.028 H4 #15 H3 #14 2.475 0.057 0.198 -0.141 2.220 2.970 0.022 H11 #16 C4 #7 3.002 0.175 0.399 -0.224 0.000 3.793 0.025 H11 #16 C5 #8 2.800 0.469 0.820 -0.350 0.000 3.793 0.025 H11 #16 C6 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025 H11 #16 C7 #10 3.181 0.012 0.142 -0.130 0.000 3.633 0.027 H11 #16 H4 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022 H22 #17 C4 #7 3.002 0.175 0.399 -0.224 0.000 3.793 0.025 H22 #17 C5 #8 2.800 0.469 0.820 -0.350 0.000 3.793 0.025 H22 #17 C6 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025 H22 #17 C7 #10 3.181 0.012 0.142 -0.130 0.000 3.633 0.027 H22 #17 H4 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022 H33 #18 S1 #1 4.311 -0.035 0.013 -0.048 0.000 3.929 0.044 H33 #18 O1 #2 2.509 0.431 0.842 -0.411 0.000 3.280 0.036 H33 #18 C5 #8 3.406 -0.005 0.094 -0.099 0.000 3.793 0.025 H33 #18 C7 #10 2.576 0.841 1.347 -0.505 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DISODIUM ETHYLENE-BIS(DITHIOCARBAMATE) HEXAHYDRATE 981051408 New Structure Name/Conformational Index: COSSEI ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S2CM S2 #2 S2CM C1 #3 CS2M N1 #4 NC=S C2 #5 CR H1 #6 HNCS H21 #7 HC H22 #8 HC C2A #9 CR N1A #10 NC=S H21A #11 HC H22A #12 HC C1A #13 CS2M H1A #14 HNCS S1A #15 S2CM S2A #16 S2CM OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 S2 #2 72 C1 #3 41 N1 #4 10 C2 #5 1 H1 #6 28 H21 #7 5 H22 #8 5 C2A #9 1 N1A #10 10 H21A #11 5 H22A #12 5 C1A #13 41 H1A #14 28 S1A #15 72 S2A #16 72 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -0.500 S2 #2 -0.500 C1 #3 0.000 N1 #4 0.000 C2 #5 0.000 H1 #6 0.000 H21 #7 0.000 H22 #8 0.000 C2A #9 0.000 N1A #10 0.000 H21A #11 0.000 H22A #12 0.000 C1A #13 0.000 H1A #14 0.000 S1A #15 -0.500 S2A #16 -0.500 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.750 S2 #2 -0.750 C1 #3 0.796 N1 #4 -0.966 C2 #5 0.300 H1 #6 0.370 H21 #7 0.000 H22 #8 0.000 C2A #9 0.300 N1A #10 -0.966 H21A #11 0.000 H22A #12 0.000 C1A #13 0.796 H1A #14 0.370 S1A #15 -0.750 S2A #16 -0.750 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -73.95315 Bond Stretching 1.00994 Angle Bending 14.74415 Out-of-Plane Bending -0.35885 Stretch-Bend -0.56472 Bond Torsion Rotatable Bonds -0.35403 Ring Bonds 0.00000 Total Torsion -0.35403 Nonbonded vdW Repulsion 26.21990 vdW Attraction -15.15271 Net vdW 11.06718 Electrostatic -99.49682 RMS gradient = 3.37E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #3 72 41 0 1.688 1.678 0.010 0.034 4.519 S2 #2 C1 #3 72 41 0 1.700 1.678 0.022 0.146 4.519 C1 #3 N1 #4 41 10 0 1.332 1.325 0.007 0.025 7.466 N1 #4 C2 #5 10 1 0 1.457 1.436 0.021 0.140 4.664 N1 #4 H1 #6 10 28 0 1.010 1.015 -0.005 0.011 6.663 C2 #5 H21 #7 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #5 H22 #8 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #5 C2A #9 1 1 0 1.540 1.508 0.032 0.290 4.258 C2A #9 N1A #10 1 10 0 1.457 1.436 0.021 0.140 4.664 C2A #9 H21A #11 1 5 0 1.096 1.093 0.003 0.002 4.766 C2A #9 H22A #12 1 5 0 1.096 1.093 0.003 0.002 4.766 N1A #10 C1A #13 10 41 0 1.332 1.325 0.007 0.025 7.466 N1A #10 H1A #14 10 28 0 1.010 1.015 -0.005 0.011 6.663 C1A #13 S1A #15 41 72 0 1.688 1.678 0.010 0.034 4.519 C1A #13 S2A #16 41 72 0 1.700 1.678 0.022 0.146 4.519 TOTAL BOND STRAIN ENERGY = 1.0099 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 C1 #3 S2 72 41 72 0 123.814 130.128 -6.314 0.832 0.912 S1 C1 #3 N1 72 41 10 0 124.401 121.240 3.161 0.223 1.039 S2 C1 #3 N1 72 41 10 0 111.773 121.240 -9.467 2.176 1.039 C1 N1 #4 C2 41 10 1 0 126.468 118.033 8.435 1.513 1.031 C1 N1 #4 H1 41 10 28 0 117.330 128.067 -10.737 1.521 0.560 C2 N1 #4 H1 1 10 28 0 114.715 120.066 -5.351 0.359 0.552 N1 C2 #5 H21 10 1 5 0 105.418 107.646 -2.228 0.082 0.740 N1 C2 #5 H22 10 1 5 0 110.239 107.646 2.593 0.107 0.740 N1 C2 #5 C2A 10 1 1 0 114.140 109.960 4.180 0.390 1.050 H21 C2 #5 H22 5 1 5 0 105.580 108.836 -3.256 0.123 0.516 H21 C2 #5 C2A 5 1 1 0 109.194 110.549 -1.355 0.026 0.636 H22 C2 #5 C2A 5 1 1 0 111.719 110.549 1.170 0.019 0.636 C2 C2A #9 N1A 1 1 10 0 114.140 109.960 4.180 0.390 1.050 C2 C2A #9 H21A 1 1 5 0 109.194 110.549 -1.355 0.026 0.636 C2 C2A #9 H22A 1 1 5 0 111.719 110.549 1.170 0.019 0.636 N1A C2A #9 H21A 10 1 5 0 105.418 107.646 -2.228 0.082 0.740 N1A C2A #9 H22A 10 1 5 0 110.239 107.646 2.593 0.107 0.740 H21A C2A #9 H22A 5 1 5 0 105.580 108.836 -3.256 0.123 0.516 C2A N1A #10 C1A 1 10 41 0 126.468 118.033 8.435 1.513 1.031 C2A N1A #10 H1A 1 10 28 0 114.715 120.066 -5.351 0.359 0.552 C1A N1A #10 H1A 41 10 28 0 117.330 128.067 -10.737 1.521 0.560 N1A C1A #13 S1A 10 41 72 0 124.401 121.240 3.161 0.223 1.039 N1A C1A #13 S2A 10 41 72 0 111.773 121.240 -9.467 2.176 1.039 S1A C1A #13 S2A 72 41 72 0 123.814 130.128 -6.314 0.832 0.912 TOTAL ANGLE STRAIN ENERGY = 14.7442 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 C1 #3 S2 72 41 72 0 123.814 -6.314 0.010 -0.082 0.500 S2 C1 #3 S1 72 41 72 0 123.814 -6.314 0.022 -0.172 0.500 S1 C1 #3 N1 72 41 10 0 124.401 3.161 0.010 0.041 0.500 N1 C1 #3 S1 10 41 72 0 124.401 3.161 0.007 0.016 0.300 S2 C1 #3 N1 72 41 10 0 111.773 -9.467 0.022 -0.257 0.500 N1 C1 #3 S2 10 41 72 0 111.773 -9.467 0.007 -0.049 0.300 C1 N1 #4 C2 41 10 1 0 126.468 8.435 0.007 0.043 0.300 C2 N1 #4 C1 1 10 41 0 126.468 8.435 0.021 0.133 0.300 C1 N1 #4 H1 41 10 28 0 117.330 -10.737 0.007 -0.055 0.300 H1 N1 #4 C1 28 10 41 0 117.330 -10.737 -0.005 0.013 0.100 C2 N1 #4 H1 1 10 28 0 114.715 -5.351 0.021 -0.043 0.155 H1 N1 #4 C2 28 10 1 0 114.715 -5.351 -0.005 -0.003 -0.051 N1 C2 #5 H21 10 1 5 0 105.418 -2.228 0.021 -0.030 0.261 H21 C2 #5 N1 5 1 10 0 105.418 -2.228 0.003 -0.001 0.043 N1 C2 #5 H22 10 1 5 0 110.239 2.593 0.021 0.035 0.261 H22 C2 #5 N1 5 1 10 0 110.239 2.593 0.003 0.001 0.043 N1 C2 #5 C2A 10 1 1 0 114.140 4.180 0.021 0.074 0.338 C2A C2 #5 N1 1 1 10 0 114.140 4.180 0.032 0.062 0.187 H21 C2 #5 H22 5 1 5 0 105.580 -3.256 0.003 -0.002 0.115 H22 C2 #5 H21 5 1 5 0 105.580 -3.256 0.003 -0.002 0.115 H21 C2 #5 C2A 5 1 1 0 109.194 -1.355 0.003 -0.001 0.070 C2A C2 #5 H21 1 1 5 0 109.194 -1.355 0.032 -0.025 0.227 H22 C2 #5 C2A 5 1 1 0 111.719 1.170 0.003 0.001 0.070 C2A C2 #5 H22 1 1 5 0 111.719 1.170 0.032 0.021 0.227 C2 C2A #9 N1A 1 1 10 0 114.140 4.180 0.032 0.062 0.187 N1A C2A #9 C2 10 1 1 0 114.140 4.180 0.021 0.074 0.338 C2 C2A #9 H21A 1 1 5 0 109.194 -1.355 0.032 -0.025 0.227 H21A C2A #9 C2 5 1 1 0 109.194 -1.355 0.003 -0.001 0.070 C2 C2A #9 H22A 1 1 5 0 111.719 1.170 0.032 0.021 0.227 H22A C2A #9 C2 5 1 1 0 111.719 1.170 0.003 0.001 0.070 N1A C2A #9 H21A 10 1 5 0 105.418 -2.228 0.021 -0.030 0.261 H21A C2A #9 N1A 5 1 10 0 105.418 -2.228 0.003 -0.001 0.043 N1A C2A #9 H22A 10 1 5 0 110.239 2.593 0.021 0.035 0.261 H22A C2A #9 N1A 5 1 10 0 110.239 2.593 0.003 0.001 0.043 H21A C2A #9 H22A 5 1 5 0 105.580 -3.256 0.003 -0.002 0.115 H22A C2A #9 H21A 5 1 5 0 105.580 -3.256 0.003 -0.002 0.115 C2A N1A #10 C1A 1 10 41 0 126.468 8.435 0.021 0.133 0.300 C1A N1A #10 C2A 41 10 1 0 126.468 8.435 0.007 0.043 0.300 C2A N1A #10 H1A 1 10 28 0 114.715 -5.351 0.021 -0.043 0.155 H1A N1A #10 C2A 28 10 1 0 114.715 -5.351 -0.005 -0.003 -0.051 C1A N1A #10 H1A 41 10 28 0 117.330 -10.737 0.007 -0.055 0.300 H1A N1A #10 C1A 28 10 41 0 117.330 -10.737 -0.005 0.013 0.100 N1A C1A #13 S1A 10 41 72 0 124.401 3.161 0.007 0.016 0.300 S1A C1A #13 N1A 72 41 10 0 124.401 3.161 0.010 0.041 0.500 N1A C1A #13 S2A 10 41 72 0 111.773 -9.467 0.007 -0.049 0.300 S2A C1A #13 N1A 72 41 10 0 111.773 -9.467 0.022 -0.257 0.500 S1A C1A #13 S2A 72 41 72 0 123.814 -6.314 0.010 -0.082 0.500 S2A C1A #13 S1A 72 41 72 0 123.814 -6.314 0.022 -0.172 0.500 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5647 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 S2 N1 #4 72 41 72 10 1.131 0.005 0.180 S1 C1 N1 S2 #2 72 41 10 72 -1.139 0.005 0.180 S2 C1 N1 S1 #1 72 41 10 72 1.012 0.004 0.180 C1 N1 C2 H1 #6 41 10 1 28 13.039 -0.075 -0.020 C1 N1 H1 C2 #5 41 10 28 1 -11.784 -0.061 -0.020 C2 N1 H1 C1 #3 1 10 28 41 11.521 -0.058 -0.020 C2A N1A C1A H1A #14 1 10 41 28 13.039 -0.075 -0.020 C2A N1A H1A C1A #13 1 10 28 41 -11.521 -0.058 -0.020 C1A N1A H1A C2A #9 41 10 28 1 11.784 -0.061 -0.020 N1A C1A S1A S2A #16 10 41 72 72 -1.139 0.005 0.180 N1A C1A S2A S1A #15 10 41 72 72 1.012 0.004 0.180 S1A C1A S2A N1A #10 72 41 72 10 -1.131 0.005 0.180 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3588 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #3 N1 #4 C2 72 41 10 1 0 -11.784 0.250 0.000 6.000 0.000 S1 C1 #3 N1 #4 H1 72 41 10 28 0 -177.072 0.016 0.000 6.000 0.000 S2 C1 #3 N1 #4 C2 72 41 10 1 0 169.442 0.201 0.000 6.000 0.000 S2 C1 #3 N1 #4 H1 72 41 10 28 0 4.154 0.031 0.000 6.000 0.000 C1 N1 #4 C2 #5 H21 41 10 1 5 0 162.065 0.205 0.000 0.000 1.000 C1 N1 #4 C2 #5 H22 41 10 1 5 0 48.574 0.087 0.000 0.000 1.000 C1 N1 #4 C2 #5 C2A 41 10 1 1 0 -78.113 0.208 0.000 0.000 1.000 N1 C2 #5 C2A #9 N1A 10 1 1 10 0 180.000 0.000 0.000 0.000 0.300 N1 C2 #5 C2A #9 H21A 10 1 1 5 0 62.323 0.002 0.000 0.000 0.427 N1 C2 #5 C2A #9 H22A 10 1 1 5 0 -54.086 0.010 0.000 0.000 0.427 C2 C2A #9 N1A #10 C1A 1 1 10 41 0 78.113 0.208 0.000 0.000 1.000 C2 C2A #9 N1A #10 H1A 1 1 10 28 0 -87.507 0.051 0.552 -0.380 0.326 H1 N1 #4 C2 #5 H21 28 10 1 5 0 -32.316 -0.448 -0.616 0.000 0.274 H1 N1 #4 C2 #5 H22 28 10 1 5 0 -145.807 0.114 -0.616 0.000 0.274 H1 N1 #4 C2 #5 C2A 28 10 1 1 0 87.507 0.051 0.552 -0.380 0.326 H21 C2 #5 C2A #9 N1A 5 1 1 10 0 -62.323 0.002 0.000 0.000 0.427 H21 C2 #5 C2A #9 H21A 5 1 1 5 0 -180.000 0.000 0.284 -1.386 0.314 H21 C2 #5 C2A #9 H22A 5 1 1 5 0 63.591 -0.904 0.284 -1.386 0.314 H22 C2 #5 C2A #9 N1A 5 1 1 10 0 54.086 0.010 0.000 0.000 0.427 H22 C2 #5 C2A #9 H21A 5 1 1 5 0 -63.591 -0.904 0.284 -1.386 0.314 H22 C2 #5 C2A #9 H22A 5 1 1 5 0 -180.000 0.000 0.284 -1.386 0.314 C2A N1A #10 C1A #13 S1A 1 10 41 72 0 11.784 0.250 0.000 6.000 0.000 C2A N1A #10 C1A #13 S2A 1 10 41 72 0 -169.442 0.201 0.000 6.000 0.000 H21A C2A #9 N1A #10 C1A 5 1 10 41 0 -162.065 0.205 0.000 0.000 1.000 H21A C2A #9 N1A #10 H1A 5 1 10 28 0 32.315 -0.448 -0.616 0.000 0.274 H22A C2A #9 N1A #10 C1A 5 1 10 41 0 -48.574 0.087 0.000 0.000 1.000 H22A C2A #9 N1A #10 H1A 5 1 10 28 0 145.807 0.114 -0.616 0.000 0.274 H1A N1A #10 C1A #13 S1A 28 10 41 72 0 177.072 0.016 0.000 6.000 0.000 H1A N1A #10 C1A #13 S2A 28 10 41 72 0 -4.154 0.031 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.3540 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -88.784 11.067 26.220 -15.153 -99.497 -0.354 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 S1 #1 3.170 2.932 4.857 -1.926 -17.407 4.393 0.117 C2 #5 S2 #2 3.937 -0.020 0.458 -0.477 -14.060 4.393 0.117 H1 #6 S2 #2 2.521 0.026 0.170 -0.144 -26.878 2.924 0.028 H21 #7 S1 #1 4.170 -0.037 0.039 -0.076 0.000 4.182 0.037 H21 #7 S2 #2 4.523 -0.031 0.014 -0.045 0.000 4.182 0.037 H21 #7 C1 #3 3.296 -0.011 0.093 -0.104 0.000 3.633 0.027 H21 #7 H1 #6 2.243 0.117 0.292 -0.175 0.000 2.792 0.021 H22 #8 S1 #1 2.918 1.372 2.137 -0.765 0.000 4.182 0.037 H22 #8 S2 #2 4.380 -0.035 0.021 -0.055 0.000 4.182 0.037 H22 #8 C1 #3 2.766 0.350 0.671 -0.321 0.000 3.633 0.027 H22 #8 H1 #6 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021 C2A #9 S1 #1 3.720 0.204 0.894 -0.690 -19.828 4.393 0.117 C2A #9 S2 #2 4.644 -0.105 0.057 -0.162 -15.922 4.393 0.117 C2A #9 C1 #3 3.284 0.201 0.659 -0.458 17.844 3.961 0.068 C2A #9 H1 #6 3.000 -0.018 0.100 -0.117 9.067 3.276 0.033 N1A #10 S1 #1 4.775 -0.095 0.038 -0.133 49.868 4.379 0.118 N1A #10 N1 #4 3.812 -0.071 0.093 -0.165 60.192 3.890 0.072 N1A #10 H21 #7 2.791 0.250 0.539 -0.290 0.000 3.563 0.030 N1A #10 H22 #8 2.770 0.280 0.584 -0.304 0.000 3.563 0.030 H21A #11 S1 #1 3.163 0.520 0.977 -0.457 0.000 4.182 0.037 H21A #11 S2 #2 4.485 -0.032 0.015 -0.047 0.000 4.182 0.037 H21A #11 C1 #3 3.104 0.037 0.190 -0.153 0.000 3.633 0.027 H21A #11 N1 #4 2.791 0.250 0.539 -0.290 0.000 3.563 0.030 H21A #11 H21 #7 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H21A #11 H22 #8 2.546 0.025 0.143 -0.117 0.000 2.970 0.022 H22A #12 S1 #1 4.361 -0.035 0.022 -0.057 0.000 4.182 0.037 H22A #12 C1 #3 3.604 -0.027 0.030 -0.058 0.000 3.633 0.027 H22A #12 N1 #4 2.770 0.280 0.584 -0.304 0.000 3.563 0.030 H22A #12 H1 #6 2.909 -0.020 0.012 -0.032 0.000 2.792 0.021 H22A #12 H21 #7 2.546 0.025 0.143 -0.117 0.000 2.970 0.022 H22A #12 H22 #8 3.110 -0.020 0.012 -0.032 0.000 2.970 0.022 C1A #13 C2 #5 3.284 0.201 0.659 -0.458 17.844 3.961 0.068 C1A #13 H21 #7 3.104 0.037 0.190 -0.153 0.000 3.633 0.027 C1A #13 H22 #8 3.604 -0.027 0.030 -0.058 0.000 3.633 0.027 C1A #13 H21A #11 3.296 -0.011 0.093 -0.104 0.000 3.633 0.027 C1A #13 H22A #12 2.766 0.350 0.671 -0.321 0.000 3.633 0.027 H1A #14 C2 #5 3.000 -0.018 0.100 -0.117 9.067 3.276 0.033 H1A #14 H22 #8 2.909 -0.020 0.012 -0.032 0.000 2.792 0.021 H1A #14 H21A #11 2.243 0.117 0.292 -0.175 0.000 2.792 0.021 H1A #14 H22A #12 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021 S1A #15 N1 #4 4.775 -0.095 0.038 -0.133 49.868 4.379 0.118 S1A #15 C2 #5 3.720 0.204 0.894 -0.690 -19.828 4.393 0.117 S1A #15 H21 #7 3.163 0.520 0.977 -0.457 0.000 4.182 0.037 S1A #15 H22 #8 4.361 -0.035 0.022 -0.057 0.000 4.182 0.037 S1A #15 C2A #9 3.170 2.932 4.857 -1.926 -17.407 4.393 0.117 S1A #15 H21A #11 4.170 -0.037 0.039 -0.076 0.000 4.182 0.037 S1A #15 H22A #12 2.918 1.372 2.137 -0.765 0.000 4.182 0.037 S2A #16 C2 #5 4.644 -0.105 0.057 -0.162 -15.922 4.393 0.117 S2A #16 H21 #7 4.485 -0.032 0.015 -0.047 0.000 4.182 0.037 S2A #16 C2A #9 3.937 -0.020 0.458 -0.477 -14.060 4.393 0.117 S2A #16 H21A #11 4.523 -0.031 0.014 -0.045 0.000 4.182 0.037 S2A #16 H22A #12 4.380 -0.035 0.021 -0.055 0.000 4.182 0.037 S2A #16 H1A #14 2.521 0.026 0.170 -0.144 -26.878 2.924 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-CYANO-2-METHOXY-8-VINYL-PERHYDROAZOCINE 981051408 New Structure Name/Conformational Index: COSWIQ RING 1 HAS 1 SUBRINGS ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=C C2 #2 C=N C3 #3 C=C C4 #4 C=C C5 #5 C=C C6 #6 C=C C7 #7 C=C C8 #8 C=C O9 #9 OC=N C10 #10 CR C11 #11 CSP N12 #12 NSP C13 #13 C=C C14 #14 C=C H3 #15 HC H4 #16 HC H6 #17 HC H7 #18 HC H101 #19 HC H102 #20 HC H103 #21 HC H13 #22 HC H1 #23 HC H2 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 C2 #2 3 C3 #3 2 C4 #4 2 C5 #5 2 C6 #6 2 C7 #7 2 C8 #8 2 O9 #9 6 C10 #10 1 C11 #11 4 N12 #12 42 C13 #13 2 C14 #14 2 H3 #15 5 H4 #16 5 H6 #17 5 H7 #18 5 H101 #19 5 H102 #20 5 H103 #21 5 H13 #22 5 H1 #23 5 H2 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N12 #12 0.000 C13 #13 0.000 C14 #14 0.000 H3 #15 0.000 H4 #16 0.000 H6 #17 0.000 H7 #18 0.000 H101 #19 0.000 H102 #20 0.000 H103 #21 0.000 H13 #22 0.000 H1 #23 0.000 H2 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.621 C2 #2 0.586 C3 #3 -0.136 C4 #4 -0.150 C5 #5 0.065 C6 #6 -0.150 C7 #7 -0.150 C8 #8 0.171 O9 #9 -0.430 C10 #10 0.280 C11 #11 0.492 N12 #12 -0.557 C13 #13 -0.150 C14 #14 -0.300 H3 #15 0.150 H4 #16 0.150 H6 #17 0.150 H7 #18 0.150 H101 #19 0.000 H102 #20 0.000 H103 #21 0.000 H13 #22 0.150 H1 #23 0.150 H2 #24 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 27.25872 Bond Stretching 1.40823 Angle Bending 9.30950 Out-of-Plane Bending 0.07400 Stretch-Bend 0.10888 Bond Torsion Rotatable Bonds 0.31428 Ring Bonds 13.67032 Total Torsion 13.98460 Nonbonded vdW Repulsion 48.24148 vdW Attraction -25.97214 Net vdW 22.26934 Electrostatic -19.89582 RMS gradient = 3.11E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 9 3 0 1.287 1.290 -0.003 0.008 10.077 N1 #1 C8 #8 9 2 1 1.372 1.360 0.012 0.064 6.385 C2 #2 C3 #3 3 2 1 1.479 1.468 0.011 0.036 4.565 C2 #2 O9 #9 3 6 0 1.362 1.355 0.007 0.018 5.801 C3 #3 C4 #4 2 2 0 1.342 1.333 0.009 0.051 9.505 C3 #3 H3 #15 2 5 0 1.083 1.083 0.000 0.000 5.170 C4 #4 C5 #5 2 2 1 1.456 1.430 0.026 0.243 5.310 C4 #4 H4 #16 2 5 0 1.089 1.083 0.006 0.014 5.170 C5 #5 C6 #6 2 2 0 1.348 1.333 0.015 0.143 9.505 C5 #5 C11 #11 2 4 1 1.431 1.415 0.016 0.107 5.657 C6 #6 C7 #7 2 2 1 1.450 1.430 0.020 0.146 5.310 C6 #6 H6 #17 2 5 0 1.090 1.083 0.007 0.018 5.170 C7 #7 C8 #8 2 2 0 1.347 1.333 0.014 0.129 9.505 C7 #7 H7 #18 2 5 0 1.088 1.083 0.005 0.010 5.170 C8 #8 C13 #13 2 2 1 1.459 1.430 0.029 0.299 5.310 O9 #9 C10 #10 6 1 0 1.432 1.418 0.014 0.066 5.047 C10 #10 H101 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #10 H102 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #10 H103 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #11 N12 #12 4 42 0 1.161 1.160 0.001 0.001 16.582 C13 #13 C14 #14 2 2 0 1.341 1.333 0.008 0.042 9.505 C13 #13 H13 #22 2 5 0 1.088 1.083 0.005 0.010 5.170 C14 #14 H1 #23 2 5 0 1.086 1.083 0.003 0.002 5.170 C14 #14 H2 #24 2 5 0 1.085 1.083 0.002 0.001 5.170 TOTAL BOND STRAIN ENERGY = 1.4082 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 3 9 2 1 119.159 109.856 9.303 2.203 1.242 N1 C2 #2 C3 9 3 2 1 132.019 122.253 9.766 1.619 0.831 N1 C2 #2 O9 9 3 6 0 122.228 119.478 2.750 0.207 1.275 C3 C2 #2 O9 2 3 6 1 105.754 106.510 -0.756 0.012 0.932 C2 C3 #3 C4 3 2 2 1 122.030 111.297 10.733 1.273 0.545 C2 C3 #3 H3 3 2 5 1 116.100 117.291 -1.191 0.015 0.487 C4 C3 #3 H3 2 2 5 0 121.668 121.004 0.664 0.005 0.535 C3 C4 #4 C5 2 2 2 1 126.275 121.550 4.725 0.353 0.747 C3 C4 #4 H4 2 2 5 0 118.182 121.004 -2.822 0.095 0.535 C5 C4 #4 H4 2 2 5 1 115.502 118.442 -2.940 0.090 0.463 C4 C5 #5 C6 2 2 2 1 123.876 121.550 2.326 0.087 0.747 C4 C5 #5 C11 2 2 4 2 116.919 119.794 -2.875 0.164 0.889 C6 C5 #5 C11 2 2 4 1 119.070 121.053 -1.983 0.079 0.902 C5 C6 #6 C7 2 2 2 1 125.770 121.550 4.220 0.283 0.747 C5 C6 #6 H6 2 2 5 0 119.841 121.004 -1.163 0.016 0.535 C7 C6 #6 H6 2 2 5 1 114.275 118.442 -4.167 0.181 0.463 C6 C7 #7 C8 2 2 2 1 126.169 121.550 4.619 0.338 0.747 C6 C7 #7 H7 2 2 5 1 114.067 118.442 -4.375 0.200 0.463 C8 C7 #7 H7 2 2 5 0 119.744 121.004 -1.260 0.019 0.535 N1 C8 #8 C7 9 2 2 1 124.839 123.536 1.303 0.035 0.960 N1 C8 #8 C13 9 2 2 2 115.203 116.273 -1.070 0.026 1.045 C7 C8 #8 C13 2 2 2 1 119.762 121.550 -1.788 0.053 0.747 C2 O9 #9 C10 3 6 1 0 116.011 108.055 7.956 1.210 0.923 O9 C10 #10 H101 6 1 5 0 107.888 108.577 -0.689 0.008 0.781 O9 C10 #10 H102 6 1 5 0 110.481 108.577 1.904 0.061 0.781 O9 C10 #10 H103 6 1 5 0 110.548 108.577 1.971 0.066 0.781 H101 C10 #10 H102 5 1 5 0 108.391 108.836 -0.445 0.002 0.516 H101 C10 #10 H103 5 1 5 0 108.372 108.836 -0.464 0.002 0.516 H102 C10 #10 H103 5 1 5 0 111.056 108.836 2.220 0.055 0.516 C5 C11 #11 N12 2 4 42 1 179.199 180.000 -0.801 0.007 0.474 C8 C13 #13 C14 2 2 2 1 125.966 121.550 4.416 0.310 0.747 C8 C13 #13 H13 2 2 5 1 116.549 118.442 -1.893 0.037 0.463 C14 C13 #13 H13 2 2 5 0 117.485 121.004 -3.519 0.149 0.535 C13 C14 #14 H1 2 2 5 0 121.889 121.004 0.885 0.009 0.535 C13 C14 #14 H2 2 2 5 0 120.732 121.004 -0.272 0.001 0.535 H1 C14 #14 H2 5 2 5 0 117.376 119.523 -2.147 0.037 0.365 TOTAL ANGLE STRAIN ENERGY = 9.3095 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C8 3 9 2 1 119.159 9.303 -0.003 -0.024 0.300 C8 N1 #1 C2 2 9 3 1 119.159 9.303 0.012 0.084 0.300 N1 C2 #2 C3 9 3 2 1 132.019 9.766 -0.003 -0.051 0.610 C3 C2 #2 N1 2 3 9 1 132.019 9.766 0.011 0.059 0.227 N1 C2 #2 O9 9 3 6 0 122.228 2.750 -0.003 -0.007 0.300 O9 C2 #2 N1 6 3 9 0 122.228 2.750 0.007 0.014 0.300 C3 C2 #2 O9 2 3 6 1 105.754 -0.756 0.011 -0.009 0.429 O9 C2 #2 C3 6 3 2 1 105.754 -0.756 0.007 -0.006 0.473 C2 C3 #3 C4 3 2 2 2 122.030 10.733 0.011 0.032 0.112 C4 C3 #3 C2 2 2 3 2 122.030 10.733 0.009 0.036 0.155 C2 C3 #3 H3 3 2 5 1 116.100 -1.191 0.011 -0.008 0.264 H3 C3 #3 C2 5 2 3 1 116.100 -1.191 0.000 0.000 0.156 C4 C3 #3 H3 2 2 5 0 121.668 0.664 0.009 0.003 0.207 H3 C3 #3 C4 5 2 2 0 121.668 0.664 0.000 0.000 0.157 C3 C4 #4 C5 2 2 2 1 126.275 4.725 0.009 0.023 0.219 C5 C4 #4 C3 2 2 2 1 126.275 4.725 0.026 0.077 0.250 C3 C4 #4 H4 2 2 5 0 118.182 -2.822 0.009 -0.013 0.207 H4 C4 #4 C3 5 2 2 0 118.182 -2.822 0.006 -0.007 0.157 C5 C4 #4 H4 2 2 5 1 115.502 -2.940 0.026 -0.051 0.267 H4 C4 #4 C5 5 2 2 1 115.502 -2.940 0.006 -0.007 0.159 C4 C5 #5 C6 2 2 2 1 123.876 2.326 0.026 0.038 0.250 C6 C5 #5 C4 2 2 2 1 123.876 2.326 0.015 0.019 0.219 C4 C5 #5 C11 2 2 4 3 116.919 -2.875 0.026 -0.056 0.300 C11 C5 #5 C4 4 2 2 3 116.919 -2.875 0.016 -0.036 0.300 C6 C5 #5 C11 2 2 4 2 119.070 -1.983 0.015 -0.022 0.300 C11 C5 #5 C6 4 2 2 2 119.070 -1.983 0.016 -0.025 0.300 C5 C6 #6 C7 2 2 2 1 125.770 4.220 0.015 0.034 0.219 C7 C6 #6 C5 2 2 2 1 125.770 4.220 0.020 0.053 0.250 C5 C6 #6 H6 2 2 5 0 119.841 -1.163 0.015 -0.009 0.207 H6 C6 #6 C5 5 2 2 0 119.841 -1.163 0.007 -0.003 0.157 C7 C6 #6 H6 2 2 5 1 114.275 -4.167 0.020 -0.056 0.267 H6 C6 #6 C7 5 2 2 1 114.275 -4.167 0.007 -0.012 0.159 C6 C7 #7 C8 2 2 2 1 126.169 4.619 0.020 0.058 0.250 C8 C7 #7 C6 2 2 2 1 126.169 4.619 0.014 0.035 0.219 C6 C7 #7 H7 2 2 5 1 114.067 -4.375 0.020 -0.058 0.267 H7 C7 #7 C6 5 2 2 1 114.067 -4.375 0.005 -0.009 0.159 C8 C7 #7 H7 2 2 5 0 119.744 -1.260 0.014 -0.009 0.207 H7 C7 #7 C8 5 2 2 0 119.744 -1.260 0.005 -0.003 0.157 N1 C8 #8 C7 9 2 2 2 124.839 1.303 0.012 0.012 0.300 C7 C8 #8 N1 2 2 9 2 124.839 1.303 0.014 0.014 0.300 N1 C8 #8 C13 9 2 2 3 115.203 -1.070 0.012 -0.010 0.300 C13 C8 #8 N1 2 2 9 3 115.203 -1.070 0.029 -0.023 0.300 C7 C8 #8 C13 2 2 2 1 119.762 -1.788 0.014 -0.014 0.219 C13 C8 #8 C7 2 2 2 1 119.762 -1.788 0.029 -0.032 0.250 C2 O9 #9 C10 3 6 1 0 116.011 7.956 0.007 0.034 0.252 C10 O9 #9 C2 1 6 3 0 116.011 7.956 0.014 -0.042 -0.153 O9 C10 #10 H101 6 1 5 0 107.888 -0.689 0.014 -0.010 0.436 H101 C10 #10 O9 5 1 6 0 107.888 -0.689 0.000 0.000 0.013 O9 C10 #10 H102 6 1 5 0 110.481 1.904 0.014 0.028 0.436 H102 C10 #10 O9 5 1 6 0 110.481 1.904 0.001 0.000 0.013 O9 C10 #10 H103 6 1 5 0 110.548 1.971 0.014 0.029 0.436 H103 C10 #10 O9 5 1 6 0 110.548 1.971 0.001 0.000 0.013 H101 C10 #10 H102 5 1 5 0 108.391 -0.445 0.000 0.000 0.115 H102 C10 #10 H101 5 1 5 0 108.391 -0.445 0.001 0.000 0.115 H101 C10 #10 H103 5 1 5 0 108.372 -0.464 0.000 0.000 0.115 H103 C10 #10 H101 5 1 5 0 108.372 -0.464 0.001 0.000 0.115 H102 C10 #10 H103 5 1 5 0 111.056 2.220 0.001 0.001 0.115 H103 C10 #10 H102 5 1 5 0 111.056 2.220 0.001 0.001 0.115 C8 C13 #13 C14 2 2 2 1 125.966 4.416 0.029 0.080 0.250 C14 C13 #13 C8 2 2 2 1 125.966 4.416 0.008 0.019 0.219 C8 C13 #13 H13 2 2 5 1 116.549 -1.893 0.029 -0.037 0.267 H13 C13 #13 C8 5 2 2 1 116.549 -1.893 0.005 -0.004 0.159 C14 C13 #13 H13 2 2 5 0 117.485 -3.519 0.008 -0.015 0.207 H13 C13 #13 C14 5 2 2 0 117.485 -3.519 0.005 -0.007 0.157 C13 C14 #14 H1 2 2 5 0 121.889 0.885 0.008 0.004 0.207 H1 C14 #14 C13 5 2 2 0 121.889 0.885 0.003 0.001 0.157 C13 C14 #14 H2 2 2 5 0 120.732 -0.272 0.008 -0.001 0.207 H2 C14 #14 C13 5 2 2 0 120.732 -0.272 0.002 0.000 0.157 H1 C14 #14 H2 5 2 5 0 117.376 -2.147 0.003 -0.002 0.140 H2 C14 #14 H1 5 2 5 0 117.376 -2.147 0.002 -0.001 0.140 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1089 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 C3 O9 #9 9 3 2 6 0.128 0.000 0.130 N1 C2 O9 C3 #3 9 3 6 2 -0.112 0.000 0.130 C3 C2 O9 N1 #1 2 3 6 9 0.099 0.000 0.130 C2 C3 C4 H3 #15 3 2 2 5 -4.567 0.005 0.012 C2 C3 H3 C4 #4 3 2 5 2 4.311 0.005 0.012 C4 C3 H3 C2 #2 2 2 5 3 -4.549 0.005 0.012 C3 C4 C5 H4 #16 2 2 2 5 -2.174 0.001 0.013 C3 C4 H4 C5 #5 2 2 5 2 1.988 0.001 0.013 C5 C4 H4 C3 #3 2 2 5 2 -1.942 0.001 0.013 C4 C5 C6 C11 #11 2 2 2 4 3.803 0.006 0.020 C4 C5 C11 C6 #6 2 2 4 2 -3.541 0.005 0.020 C6 C5 C11 C4 #4 2 2 4 2 3.612 0.006 0.020 C5 C6 C7 H6 #17 2 2 2 5 3.559 0.004 0.013 C5 C6 H6 C7 #7 2 2 5 2 -3.329 0.003 0.013 C7 C6 H6 C5 #5 2 2 5 2 3.167 0.003 0.013 C6 C7 C8 H7 #18 2 2 2 5 -1.507 0.001 0.013 C6 C7 H7 C8 #8 2 2 5 2 1.333 0.001 0.013 C8 C7 H7 C6 #6 2 2 5 2 -1.402 0.001 0.013 N1 C8 C7 C13 #13 9 2 2 2 4.630 0.009 0.020 N1 C8 C13 C7 #7 9 2 2 2 -4.199 0.008 0.020 C7 C8 C13 N1 #1 2 2 2 9 4.377 0.008 0.020 C8 C13 C14 H13 #22 2 2 2 5 0.070 0.000 0.013 C8 C13 H13 C14 #14 2 2 5 2 -0.063 0.000 0.013 C14 C13 H13 C8 #8 2 2 5 2 0.064 0.000 0.013 C13 C14 H1 H2 #24 2 2 5 5 -0.498 0.000 0.006 C13 C14 H2 H1 #23 2 2 5 5 0.492 0.000 0.006 H1 C14 H2 C13 #13 5 2 5 2 -0.476 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0740 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 C4 9 3 2 2 1 61.932 1.398 0.296 1.514 0.481 N1 C2 #2 C3 #3 H3 9 3 2 5 1 -123.155 0.532 -0.290 1.519 -0.470 N1 C2 #2 O9 #9 C10 9 3 6 1 0 -1.492 0.004 0.000 5.500 0.000 N1 C8 #8 C7 #7 C6 9 2 2 2 0 4.356 0.069 0.000 12.000 0.000 N1 C8 #8 C7 #7 H7 9 2 2 5 0 -173.908 0.135 0.000 12.000 0.000 N1 C8 #8 C13 #13 C14 9 2 2 2 1 -3.493 0.007 0.000 1.800 0.000 N1 C8 #8 C13 #13 H13 9 2 2 5 1 176.585 0.006 0.000 1.800 0.000 C2 N1 #1 C8 #8 C7 3 9 2 2 1 -65.686 1.495 0.000 1.800 0.000 C2 N1 #1 C8 #8 C13 3 9 2 2 1 119.433 1.365 0.000 1.800 0.000 C2 C3 #3 C4 #4 C5 3 2 2 2 0 -2.423 0.021 0.000 12.000 0.000 C2 C3 #3 C4 #4 H4 3 2 2 5 0 175.111 0.087 0.000 12.000 0.000 C2 O9 #9 C10 #10 H101 3 6 1 5 0 -179.083 0.000 0.572 0.000 -0.304 C2 O9 #9 C10 #10 H102 3 6 1 5 0 62.594 0.416 0.572 0.000 -0.304 C2 O9 #9 C10 #10 H103 3 6 1 5 0 -60.745 0.426 0.572 0.000 -0.304 C3 C2 #2 N1 #1 C8 2 3 9 2 0 2.996 0.044 0.000 16.000 0.000 C3 C2 #2 O9 #9 C10 2 3 6 1 2 178.625 0.003 0.000 5.500 0.000 C3 C4 #4 C5 #5 C6 2 2 2 2 1 -54.411 1.165 0.094 1.621 0.877 C3 C4 #4 C5 #5 C11 2 2 2 4 1 129.855 1.061 0.000 1.800 0.000 C4 C3 #3 C2 #2 O9 2 2 3 6 1 -118.201 1.101 -0.143 1.466 0.000 C4 C5 #5 C6 #6 C7 2 2 2 2 0 -0.187 0.000 0.000 12.000 0.000 C4 C5 #5 C6 #6 H6 2 2 2 5 0 -176.083 0.056 0.000 12.000 0.000 C5 C4 #4 C3 #3 H3 2 2 2 5 0 -177.055 0.032 0.000 12.000 0.000 C5 C6 #6 C7 #7 C8 2 2 2 2 1 59.672 1.278 0.094 1.621 0.877 C5 C6 #6 C7 #7 H7 2 2 2 5 1 -121.979 0.229 0.317 1.421 -0.870 C6 C5 #5 C4 #4 H4 2 2 2 5 1 127.998 0.111 0.317 1.421 -0.870 C6 C7 #7 C8 #8 C13 2 2 2 2 0 179.020 0.004 0.000 12.000 0.000 C7 C6 #6 C5 #5 C11 2 2 2 4 0 175.461 0.075 0.000 12.000 0.000 C7 C8 #8 C13 #13 C14 2 2 2 2 1 -178.654 0.002 0.094 1.621 0.877 C7 C8 #8 C13 #13 H13 2 2 2 5 1 1.424 -0.551 0.317 1.421 -0.870 C8 N1 #1 C2 #2 O9 2 9 3 6 0 -176.854 0.048 0.000 16.000 0.000 C8 C7 #7 C6 #6 H6 2 2 2 5 1 -124.232 0.181 0.317 1.421 -0.870 C8 C13 #13 C14 #14 H1 2 2 2 5 0 0.467 0.001 0.000 12.000 0.000 C8 C13 #13 C14 #14 H2 2 2 2 5 0 179.888 0.000 0.000 12.000 0.000 O9 C2 #2 C3 #3 H3 6 3 2 5 1 56.712 1.355 0.359 1.539 0.194 C11 C5 #5 C4 #4 H4 4 2 2 5 1 -47.736 0.986 0.000 1.800 0.000 C11 C5 #5 C6 #6 H6 4 2 2 5 0 -0.435 0.001 0.000 12.000 0.000 C13 C8 #8 C7 #7 H7 2 2 2 5 0 0.757 0.002 0.000 12.000 0.000 H3 C3 #3 C4 #4 H4 5 2 2 5 0 0.479 0.001 0.000 12.000 0.000 H6 C6 #6 C7 #7 H7 5 2 2 5 1 54.117 0.838 -0.406 1.767 0.000 H13 C13 #13 C14 #14 H1 5 2 2 5 0 -179.611 0.001 0.000 12.000 0.000 H13 C13 #13 C14 #14 H2 5 2 2 5 0 -0.191 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 13.9846 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 2.688 22.269 48.241 -25.972 -19.896 0.314 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 3.240 0.339 0.874 -0.535 7.052 4.015 0.066 C5 #5 N1 #1 3.333 0.191 0.636 -0.445 -3.962 4.015 0.066 C5 #5 C2 #2 2.989 1.468 2.495 -1.026 3.120 4.095 0.067 C6 #6 N1 #1 2.988 1.144 2.042 -0.899 7.636 4.015 0.066 C6 #6 C2 #2 3.195 0.597 1.266 -0.669 -8.989 4.095 0.067 C6 #6 C3 #3 3.165 0.969 1.807 -0.838 1.576 4.193 0.068 C7 #7 C2 #2 3.021 1.289 2.247 -0.959 -7.124 4.095 0.067 C7 #7 C3 #3 3.230 0.732 1.468 -0.736 2.059 4.193 0.068 C7 #7 C4 #4 3.007 1.832 2.995 -1.163 1.833 4.193 0.068 C8 #8 C3 #3 2.947 2.294 3.617 -1.322 -1.927 4.193 0.068 C8 #8 C4 #4 3.302 0.524 1.163 -0.639 -2.541 4.193 0.068 C8 #8 C5 #5 3.221 0.761 1.511 -0.749 0.846 4.193 0.068 O9 #9 C4 #4 3.313 0.129 0.514 -0.385 4.777 3.936 0.063 O9 #9 C5 #5 3.900 -0.063 0.070 -0.133 -2.350 3.936 0.063 O9 #9 C6 #6 4.312 -0.050 0.019 -0.069 4.910 3.936 0.063 O9 #9 C7 #7 4.327 -0.049 0.018 -0.067 4.893 3.936 0.063 O9 #9 C8 #8 3.565 -0.023 0.216 -0.239 -5.066 3.936 0.063 C10 #10 N1 #1 2.683 2.693 4.159 -1.467 -15.845 3.867 0.069 C10 #10 C3 #3 3.614 0.005 0.296 -0.291 -2.581 4.075 0.067 C10 #10 C4 #4 4.595 -0.047 0.014 -0.060 -3.003 4.075 0.067 C10 #10 C8 #8 4.054 -0.067 0.071 -0.138 3.874 4.075 0.067 C11 #11 N1 #1 4.575 -0.043 0.011 -0.055 -21.940 3.991 0.067 C11 #11 C2 #2 4.136 -0.066 0.055 -0.122 22.863 4.073 0.067 C11 #11 C3 #3 3.601 0.063 0.417 -0.354 -4.552 4.174 0.068 C11 #11 C7 #7 3.774 -0.023 0.238 -0.261 -4.808 4.174 0.068 C11 #11 C8 #8 4.586 -0.053 0.020 -0.073 6.027 4.174 0.068 N12 #12 C3 #3 4.632 -0.045 0.012 -0.057 5.357 4.055 0.068 N12 #12 C4 #4 3.501 0.061 0.415 -0.354 5.862 4.055 0.068 N12 #12 C6 #6 3.454 0.100 0.485 -0.386 5.940 4.055 0.068 C13 #13 C2 #2 3.365 0.240 0.718 -0.479 -6.405 4.095 0.067 C13 #13 C3 #3 4.014 -0.062 0.118 -0.180 1.662 4.193 0.068 C13 #13 C4 #4 4.527 -0.057 0.025 -0.082 1.632 4.193 0.068 C13 #13 C5 #5 4.600 -0.053 0.020 -0.074 -0.696 4.193 0.068 C13 #13 C6 #6 3.808 -0.028 0.226 -0.254 1.452 4.193 0.068 C13 #13 O9 #9 4.518 -0.040 0.010 -0.051 4.689 3.936 0.063 C14 #14 N1 #1 2.836 2.129 3.384 -1.255 16.079 4.015 0.066 C14 #14 C2 #2 3.743 -0.034 0.206 -0.240 -15.380 4.095 0.067 C14 #14 C3 #3 4.581 -0.054 0.022 -0.076 2.917 4.193 0.068 C14 #14 C7 #7 3.685 0.021 0.336 -0.315 3.001 4.193 0.068 C14 #14 C10 #10 4.682 -0.043 0.011 -0.053 -5.895 4.075 0.067 H3 #15 N1 #1 3.288 -0.026 0.066 -0.092 -6.951 3.489 0.031 H3 #15 C5 #5 3.474 -0.013 0.074 -0.087 0.689 3.793 0.025 H3 #15 C8 #8 3.737 -0.024 0.030 -0.054 2.249 3.793 0.025 H3 #15 O9 #9 2.583 0.337 0.700 -0.363 -6.102 3.325 0.035 H4 #16 C2 #2 3.444 -0.024 0.054 -0.078 6.261 3.633 0.027 H4 #16 C6 #6 3.276 0.022 0.149 -0.127 -1.685 3.793 0.025 H4 #16 C7 #7 3.849 -0.024 0.020 -0.045 -1.916 3.793 0.025 H4 #16 C11 #11 2.744 0.557 0.944 -0.387 6.581 3.763 0.025 H4 #16 N12 #12 3.581 -0.030 0.028 -0.057 -7.642 3.563 0.030 H4 #16 H3 #15 2.425 0.088 0.249 -0.161 2.264 2.970 0.022 H6 #17 N1 #1 3.775 -0.026 0.011 -0.037 -8.086 3.489 0.031 H6 #17 C4 #4 3.454 -0.011 0.079 -0.090 -1.599 3.793 0.025 H6 #17 C8 #8 3.261 0.026 0.157 -0.131 1.929 3.793 0.025 H6 #17 C11 #11 2.604 1.004 1.545 -0.541 6.928 3.763 0.025 H6 #17 N12 #12 3.414 -0.028 0.051 -0.078 -8.010 3.563 0.030 H7 #18 N1 #1 3.378 -0.030 0.047 -0.077 -6.768 3.489 0.031 H7 #18 C4 #4 3.789 -0.025 0.025 -0.049 -1.946 3.793 0.025 H7 #18 C5 #5 3.244 0.031 0.167 -0.136 0.737 3.793 0.025 H7 #18 C13 #13 2.631 0.959 1.481 -0.521 -2.090 3.793 0.025 H7 #18 C14 #14 3.971 -0.023 0.014 -0.036 -3.716 3.793 0.025 H7 #18 H6 #17 2.510 0.040 0.168 -0.129 2.189 2.970 0.022 H101 #19 N1 #1 3.759 -0.026 0.012 -0.038 0.000 3.489 0.031 H101 #19 C2 #2 3.274 -0.008 0.101 -0.108 0.000 3.633 0.027 H102 #20 N1 #1 2.682 0.346 0.689 -0.343 0.000 3.489 0.031 H102 #20 C2 #2 2.685 0.516 0.905 -0.388 0.000 3.633 0.027 H102 #20 C3 #3 4.010 -0.022 0.012 -0.034 0.000 3.793 0.025 H102 #20 C8 #8 3.962 -0.023 0.014 -0.037 0.000 3.793 0.025 H102 #20 C14 #14 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025 H103 #21 N1 #1 2.677 0.356 0.703 -0.347 0.000 3.489 0.031 H103 #21 C2 #2 2.673 0.547 0.946 -0.400 0.000 3.633 0.027 H103 #21 C3 #3 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025 H103 #21 C8 #8 3.979 -0.023 0.013 -0.036 0.000 3.793 0.025 H13 #22 N1 #1 3.361 -0.030 0.050 -0.079 -6.801 3.489 0.031 H13 #22 C7 #7 2.621 0.996 1.530 -0.533 -2.098 3.793 0.025 H13 #22 H7 #18 2.353 0.151 0.346 -0.195 3.109 2.970 0.022 H1 #23 N1 #1 2.568 0.617 1.071 -0.453 -11.817 3.489 0.031 H1 #23 C2 #2 3.341 -0.016 0.079 -0.095 8.601 3.633 0.027 H1 #23 C8 #8 2.783 0.505 0.869 -0.364 2.255 3.793 0.025 H1 #23 C10 #10 3.828 -0.025 0.013 -0.037 3.597 3.599 0.028 H1 #23 H102 #20 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022 H1 #23 H13 #22 3.066 -0.021 0.014 -0.035 1.798 2.970 0.022 H2 #24 C8 #8 3.470 -0.013 0.075 -0.088 1.815 3.793 0.025 H2 #24 H13 #22 2.398 0.109 0.282 -0.173 2.289 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-(4-CHLOROPHENYL)-THIOSEMICARBAZIDE (ANTIBACTERIAL ACTIVIT 981051408 New Structure Name/Conformational Index: COTMON RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR N2 #2 NC=S C3 #3 C=SN N4 #4 NC=S C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB CL1 #11 CL S1 #12 S=C H11 #13 HNR H21 #14 HNR H2 #15 HNCS H4 #16 HNCS H6 #17 HC H7 #18 HC H9 #19 HC H10 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 8 N2 #2 10 C3 #3 3 N4 #4 10 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 CL1 #11 12 S1 #12 16 H11 #13 23 H21 #14 23 H2 #15 28 H4 #16 28 H6 #17 5 H7 #18 5 H9 #19 5 H10 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 CL1 #11 0.000 S1 #12 0.000 H11 #13 0.000 H21 #14 0.000 H2 #15 0.000 H4 #16 0.000 H6 #17 0.000 H7 #18 0.000 H9 #19 0.000 H10 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.729 N2 #2 -0.421 C3 #3 0.500 N4 #4 -0.547 C5 #5 0.117 C6 #6 -0.150 C7 #7 -0.150 C8 #8 0.177 C9 #9 -0.150 C10 #10 -0.150 CL1 #11 -0.177 S1 #12 -0.380 H11 #13 0.360 H21 #14 0.360 H2 #15 0.370 H4 #16 0.370 H6 #17 0.150 H7 #18 0.150 H9 #19 0.150 H10 #20 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 23.49302 Bond Stretching 1.88611 Angle Bending 12.84796 Out-of-Plane Bending 0.00000 Stretch-Bend 0.23117 Bond Torsion Rotatable Bonds 1.29100 Ring Bonds 0.00000 Total Torsion 1.29100 Nonbonded vdW Repulsion 44.30052 vdW Attraction -20.82625 Net vdW 23.47426 Electrostatic -16.23749 RMS gradient = 4.11E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 8 10 0 1.412 1.378 0.034 0.297 3.909 N1 #1 H11 #13 8 23 0 1.025 1.019 0.006 0.014 6.490 N1 #1 H21 #14 8 23 0 1.025 1.019 0.006 0.015 6.490 N2 #2 C3 #3 10 3 0 1.393 1.369 0.024 0.236 5.829 N2 #2 H2 #15 10 28 0 1.021 1.015 0.006 0.014 6.663 C3 #3 N4 #4 3 10 0 1.375 1.369 0.006 0.015 5.829 C3 #3 S1 #12 3 16 0 1.664 1.665 -0.001 0.001 4.735 N4 #4 C5 #5 10 37 0 1.405 1.395 0.010 0.039 5.482 N4 #4 H4 #16 10 28 0 1.018 1.015 0.003 0.004 6.663 C5 #5 C6 #6 37 37 0 1.404 1.374 0.030 0.341 5.573 C5 #5 C10 #10 37 37 0 1.395 1.374 0.021 0.165 5.573 C6 #6 C7 #7 37 37 0 1.399 1.374 0.025 0.231 5.573 C6 #6 H6 #17 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #7 C8 #8 37 37 0 1.390 1.374 0.016 0.097 5.573 C7 #7 H7 #18 37 5 0 1.086 1.084 0.002 0.002 5.306 C8 #8 C9 #9 37 37 0 1.391 1.374 0.017 0.112 5.573 C8 #8 CL1 #11 37 12 0 1.719 1.721 -0.002 0.001 3.378 C9 #9 C10 #10 37 37 0 1.402 1.374 0.028 0.292 5.573 C9 #9 H9 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #10 H10 #20 37 5 0 1.082 1.084 -0.002 0.002 5.306 TOTAL BOND STRAIN ENERGY = 1.8861 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 H11 10 8 23 0 108.021 106.788 1.233 0.028 0.846 N2 N1 #1 H21 10 8 23 0 108.010 106.788 1.222 0.027 0.846 H11 N1 #1 H21 23 8 23 0 105.713 105.998 -0.285 0.001 0.595 N1 N2 #2 C3 8 10 3 0 121.742 116.075 5.667 0.790 1.168 N1 N2 #2 H2 8 10 28 0 121.565 117.160 4.405 0.290 0.703 C3 N2 #2 H2 3 10 28 0 116.693 120.277 -3.584 0.166 0.575 N2 C3 #3 N4 10 3 10 0 111.556 114.923 -3.367 0.410 1.612 N2 C3 #3 S1 10 3 16 0 117.267 123.150 -5.883 0.794 1.005 N4 C3 #3 S1 10 3 16 0 131.177 123.150 8.027 1.340 1.005 C3 N4 #4 C5 3 10 37 0 134.867 118.596 16.271 5.263 1.023 C3 N4 #4 H4 3 10 28 0 108.345 120.277 -11.932 1.944 0.575 C5 N4 #4 H4 37 10 28 0 116.788 118.227 -1.439 0.029 0.628 N4 C5 #5 C6 10 37 37 0 116.073 117.918 -1.845 0.078 1.025 N4 C5 #5 C10 10 37 37 0 125.546 117.918 7.628 1.238 1.025 C6 C5 #5 C10 37 37 37 0 118.382 119.977 -1.595 0.038 0.669 C5 C6 #6 C7 37 37 37 0 121.157 119.977 1.180 0.020 0.669 C5 C6 #6 H6 37 37 5 0 120.483 120.571 -0.088 0.000 0.563 C7 C6 #6 H6 37 37 5 0 118.359 120.571 -2.212 0.061 0.563 C6 C7 #7 C8 37 37 37 0 119.606 119.977 -0.371 0.002 0.669 C6 C7 #7 H7 37 37 5 0 119.818 120.571 -0.753 0.007 0.563 C8 C7 #7 H7 37 37 5 0 120.576 120.571 0.005 0.000 0.563 C7 C8 #8 C9 37 37 37 0 120.045 119.977 0.068 0.000 0.669 C7 C8 #8 CL1 37 37 12 0 119.953 118.495 1.458 0.044 0.950 C9 C8 #8 CL1 37 37 12 0 120.002 118.495 1.507 0.047 0.950 C8 C9 #9 C10 37 37 37 0 120.146 119.977 0.169 0.000 0.669 C8 C9 #9 H9 37 37 5 0 120.460 120.571 -0.111 0.000 0.563 C10 C9 #9 H9 37 37 5 0 119.395 120.571 -1.176 0.017 0.563 C5 C10 #10 C9 37 37 37 0 120.664 119.977 0.687 0.007 0.669 C5 C10 #10 H10 37 37 5 0 122.395 120.571 1.824 0.041 0.563 C9 C10 #10 H10 37 37 5 0 116.941 120.571 -3.630 0.167 0.563 TOTAL ANGLE STRAIN ENERGY = 12.8480 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 H11 10 8 23 0 108.021 1.233 0.034 0.031 0.300 H11 N1 #1 N2 23 8 10 0 108.021 1.233 0.006 0.002 0.100 N2 N1 #1 H21 10 8 23 0 108.010 1.222 0.034 0.031 0.300 H21 N1 #1 N2 23 8 10 0 108.010 1.222 0.006 0.002 0.100 H11 N1 #1 H21 23 8 23 0 105.713 -0.285 0.006 -0.001 0.190 H21 N1 #1 H11 23 8 23 0 105.713 -0.285 0.006 -0.001 0.190 N1 N2 #2 C3 8 10 3 0 121.742 5.667 0.034 0.143 0.300 C3 N2 #2 N1 3 10 8 0 121.742 5.667 0.024 0.104 0.300 N1 N2 #2 H2 8 10 28 0 121.565 4.405 0.034 0.112 0.300 H2 N2 #2 N1 28 10 8 0 121.565 4.405 0.006 0.006 0.100 C3 N2 #2 H2 3 10 28 0 116.693 -3.584 0.024 -0.030 0.137 H2 N2 #2 C3 28 10 3 0 116.693 -3.584 0.006 -0.003 0.066 N2 C3 #3 N4 10 3 10 0 111.556 -3.367 0.024 -0.216 1.050 N4 C3 #3 N2 10 3 10 0 111.556 -3.367 0.006 -0.053 1.050 N2 C3 #3 S1 10 3 16 0 117.267 -5.883 0.024 -0.108 0.300 S1 C3 #3 N2 16 3 10 0 117.267 -5.883 -0.001 0.009 0.500 N4 C3 #3 S1 10 3 16 0 131.177 8.027 0.006 0.036 0.300 S1 C3 #3 N4 16 3 10 0 131.177 8.027 -0.001 -0.012 0.500 C3 N4 #4 C5 3 10 37 0 134.867 16.271 0.006 0.074 0.300 C5 N4 #4 C3 37 10 3 0 134.867 16.271 0.010 0.124 0.300 C3 N4 #4 H4 3 10 28 0 108.345 -11.932 0.006 -0.025 0.137 H4 N4 #4 C3 28 10 3 0 108.345 -11.932 0.003 -0.006 0.066 C5 N4 #4 H4 37 10 28 0 116.788 -1.439 0.010 -0.011 0.300 H4 N4 #4 C5 28 10 37 0 116.788 -1.439 0.003 -0.001 0.100 N4 C5 #5 C6 10 37 37 0 116.073 -1.845 0.010 -0.014 0.300 C6 C5 #5 N4 37 37 10 0 116.073 -1.845 0.030 -0.042 0.300 N4 C5 #5 C10 10 37 37 0 125.546 7.628 0.010 0.058 0.300 C10 C5 #5 N4 37 37 10 0 125.546 7.628 0.021 0.119 0.300 C6 C5 #5 C10 37 37 37 0 118.382 -1.595 0.030 0.049 -0.411 C10 C5 #5 C6 37 37 37 0 118.382 -1.595 0.021 0.034 -0.411 C5 C6 #6 C7 37 37 37 0 121.157 1.180 0.030 -0.037 -0.411 C7 C6 #6 C5 37 37 37 0 121.157 1.180 0.025 -0.030 -0.411 C5 C6 #6 H6 37 37 5 0 120.483 -0.088 0.030 -0.002 0.250 H6 C6 #6 C5 5 37 37 0 120.483 -0.088 0.004 0.000 0.279 C7 C6 #6 H6 37 37 5 0 118.359 -2.212 0.025 -0.034 0.250 H6 C6 #6 C7 5 37 37 0 118.359 -2.212 0.004 -0.006 0.279 C6 C7 #7 C8 37 37 37 0 119.606 -0.371 0.025 0.009 -0.411 C8 C7 #7 C6 37 37 37 0 119.606 -0.371 0.016 0.006 -0.411 C6 C7 #7 H7 37 37 5 0 119.818 -0.753 0.025 -0.012 0.250 H7 C7 #7 C6 5 37 37 0 119.818 -0.753 0.002 -0.001 0.279 C8 C7 #7 H7 37 37 5 0 120.576 0.005 0.016 0.000 0.250 H7 C7 #7 C8 5 37 37 0 120.576 0.005 0.002 0.000 0.279 C7 C8 #8 C9 37 37 37 0 120.045 0.068 0.016 -0.001 -0.411 C9 C8 #8 C7 37 37 37 0 120.045 0.068 0.017 -0.001 -0.411 C7 C8 #8 CL1 37 37 12 0 119.953 1.458 0.016 0.017 0.300 CL1 C8 #8 C7 12 37 37 0 119.953 1.458 -0.002 -0.003 0.500 C9 C8 #8 CL1 37 37 12 0 120.002 1.507 0.017 0.019 0.300 CL1 C8 #8 C9 12 37 37 0 120.002 1.507 -0.002 -0.003 0.500 C8 C9 #9 C10 37 37 37 0 120.146 0.169 0.017 -0.003 -0.411 C10 C9 #9 C8 37 37 37 0 120.146 0.169 0.028 -0.005 -0.411 C8 C9 #9 H9 37 37 5 0 120.460 -0.111 0.017 -0.001 0.250 H9 C9 #9 C8 5 37 37 0 120.460 -0.111 0.003 0.000 0.279 C10 C9 #9 H9 37 37 5 0 119.395 -1.176 0.028 -0.020 0.250 H9 C9 #9 C10 5 37 37 0 119.395 -1.176 0.003 -0.002 0.279 C5 C10 #10 C9 37 37 37 0 120.664 0.687 0.021 -0.015 -0.411 C9 C10 #10 C5 37 37 37 0 120.664 0.687 0.028 -0.020 -0.411 C5 C10 #10 H10 37 37 5 0 122.395 1.824 0.021 0.024 0.250 H10 C10 #10 C5 5 37 37 0 122.395 1.824 -0.002 -0.003 0.279 C9 C10 #10 H10 37 37 5 0 116.941 -3.630 0.028 -0.063 0.250 H10 C10 #10 C9 5 37 37 0 116.941 -3.630 -0.002 0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2312 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 H11 H21 #14 10 8 23 23 60.392 0.000 0.000 N2 N1 H21 H11 #13 10 8 23 23 -60.385 0.000 0.000 H11 N1 H21 N2 #2 23 8 23 10 59.190 0.000 0.000 N1 N2 C3 H2 #15 8 10 3 28 0.000 0.000 -0.020 N1 N2 H2 C3 #3 8 10 28 3 0.000 0.000 -0.020 C3 N2 H2 N1 #1 3 10 28 8 0.000 0.000 -0.020 N2 C3 N4 S1 #12 10 3 10 16 0.000 0.000 0.130 N2 C3 S1 N4 #4 10 3 16 10 0.000 0.000 0.130 N4 C3 S1 N2 #2 10 3 16 10 0.000 0.000 0.130 C3 N4 C5 H4 #16 3 10 37 28 0.000 0.000 -0.020 C3 N4 H4 C5 #5 3 10 28 37 0.000 0.000 -0.020 C5 N4 H4 C3 #3 37 10 28 3 0.000 0.000 -0.020 N4 C5 C6 C10 #10 10 37 37 37 0.000 0.000 0.035 N4 C5 C10 C6 #6 10 37 37 37 0.000 0.000 0.035 C6 C5 C10 N4 #4 37 37 37 10 0.000 0.000 0.035 C5 C6 C7 H6 #17 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H7 #18 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015 C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 CL1 #11 37 37 37 12 0.000 0.000 0.035 C7 C8 CL1 C9 #9 37 37 12 37 0.000 0.000 0.035 C9 C8 CL1 C7 #7 37 37 12 37 0.000 0.000 0.035 C8 C9 C10 H9 #19 37 37 37 5 0.000 0.000 0.015 C8 C9 H9 C10 #10 37 37 5 37 0.000 0.000 0.015 C10 C9 H9 C8 #8 37 37 5 37 0.000 0.000 0.015 C5 C10 C9 H10 #20 37 37 37 5 0.000 0.000 0.015 C5 C10 H10 C9 #9 37 37 5 37 0.000 0.000 0.015 C9 C10 H10 C5 #5 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C3 #3 N4 8 10 3 10 0 0.000 0.000 0.000 6.000 0.000 N1 N2 #2 C3 #3 S1 8 10 3 16 0 179.994 0.000 0.000 6.000 0.000 N2 C3 #3 N4 #4 C5 10 3 10 37 0 -179.996 0.000 0.000 6.000 0.000 N2 C3 #3 N4 #4 H4 10 3 10 28 0 -0.009 1.291 0.000 3.495 1.291 C3 N2 #2 N1 #1 H11 3 10 8 23 0 -123.050 0.000 0.000 0.000 0.000 C3 N2 #2 N1 #1 H21 3 10 8 23 0 123.045 0.000 0.000 0.000 0.000 C3 N4 #4 C5 #5 C6 3 10 37 37 0 179.995 0.000 0.000 6.000 0.000 C3 N4 #4 C5 #5 C10 3 10 37 37 0 -0.010 0.000 0.000 6.000 0.000 N4 C3 #3 N2 #2 H2 10 3 10 28 0 -179.995 0.000 0.000 3.495 1.291 N4 C5 #5 C6 #6 C7 10 37 37 37 0 179.998 0.000 0.000 7.000 0.000 N4 C5 #5 C6 #6 H6 10 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 N4 C5 #5 C10 #10 C9 10 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 N4 C5 #5 C10 #10 H10 10 37 37 5 0 0.002 0.000 0.000 7.000 0.000 C5 N4 #4 C3 #3 S1 37 10 3 16 0 0.012 0.000 0.000 6.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C5 C10 #10 C9 #9 C8 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C5 C10 #10 C9 #9 H9 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C6 C5 #5 N4 #4 H4 37 37 10 28 0 0.009 0.000 0.000 6.000 0.000 C6 C5 #5 C10 #10 C9 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C6 C5 #5 C10 #10 H10 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 CL1 37 37 37 12 0 -179.998 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 C10 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 H9 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 H6 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 H10 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C9 C8 #8 C7 #7 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C10 C5 #5 N4 #4 H4 37 37 10 28 0 -179.996 0.000 0.000 6.000 0.000 C10 C5 #5 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 CL1 37 37 37 12 0 179.996 0.000 0.000 7.000 0.000 CL1 C8 #8 C7 #7 H7 12 37 37 5 0 0.005 0.000 0.000 7.000 0.000 CL1 C8 #8 C9 #9 H9 12 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 S1 C3 #3 N2 #2 H2 16 3 10 28 0 -0.001 0.000 0.000 6.000 0.000 S1 C3 #3 N4 #4 H4 16 3 10 28 0 179.998 0.000 0.000 6.000 0.000 H11 N1 #1 N2 #2 H2 23 8 10 28 0 56.945 0.000 0.000 0.000 0.000 H21 N1 #1 N2 #2 H2 23 8 10 28 0 -56.961 0.000 0.000 0.000 0.000 H6 C6 #6 C7 #7 H7 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.2910 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 8.528 23.474 44.301 -20.826 -16.237 1.291 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #4 N1 #1 2.642 4.167 6.119 -1.952 36.888 3.962 0.072 C5 #5 N1 #1 3.982 -0.067 0.105 -0.172 -7.024 4.115 0.069 C5 #5 N2 #2 3.679 -0.027 0.229 -0.256 -3.290 4.055 0.068 C6 #6 N1 #1 4.488 -0.056 0.022 -0.078 8.002 4.115 0.069 C6 #6 N2 #2 4.592 -0.047 0.013 -0.060 4.518 4.055 0.068 C6 #6 C3 #3 3.735 -0.032 0.212 -0.244 -4.935 4.095 0.067 C7 #7 N4 #4 3.685 -0.029 0.224 -0.253 5.471 4.055 0.068 C8 #8 N4 #4 4.213 -0.064 0.041 -0.106 -7.541 4.055 0.068 C8 #8 C5 #5 2.812 3.734 5.517 -1.783 1.802 4.193 0.068 C9 #9 C3 #3 4.583 -0.048 0.015 -0.064 -5.376 4.095 0.067 C9 #9 N4 #4 3.753 -0.045 0.180 -0.225 5.374 4.055 0.068 C9 #9 C6 #6 2.777 4.208 6.136 -1.927 1.982 4.193 0.068 C10 #10 N2 #2 4.522 -0.050 0.016 -0.066 4.587 4.055 0.068 C10 #10 C3 #3 3.190 0.611 1.287 -0.676 -5.765 4.095 0.067 C10 #10 C7 #7 2.791 4.015 5.884 -1.869 1.973 4.193 0.068 CL1 #11 C5 #5 4.531 -0.109 0.043 -0.151 -1.501 4.142 0.136 CL1 #11 C6 #6 3.995 -0.130 0.216 -0.346 1.635 4.142 0.136 CL1 #11 C10 #10 4.003 -0.131 0.210 -0.341 1.631 4.142 0.136 S1 #12 N1 #1 3.947 -0.023 0.486 -0.509 17.262 4.401 0.125 S1 #12 C5 #5 3.471 1.180 2.476 -1.296 -3.145 4.459 0.128 S1 #12 C6 #6 4.843 -0.105 0.044 -0.149 3.868 4.459 0.128 S1 #12 C9 #9 4.752 -0.112 0.056 -0.168 3.942 4.459 0.128 S1 #12 C10 #10 3.418 1.480 2.913 -1.432 5.458 4.459 0.128 H11 #13 C3 #3 3.110 -0.027 0.069 -0.096 14.187 3.299 0.033 H21 #14 C3 #3 3.110 -0.027 0.069 -0.096 14.187 3.299 0.033 H2 #15 S1 #12 2.675 -0.016 0.081 -0.097 -12.851 2.912 0.028 H2 #15 H11 #13 2.429 -0.015 0.054 -0.070 13.381 2.614 0.022 H2 #15 H21 #14 2.429 -0.015 0.054 -0.070 13.381 2.614 0.022 H4 #16 N1 #1 1.999 0.252 0.465 -0.213 -43.718 2.657 0.017 H4 #16 N2 #2 2.232 0.020 0.114 -0.094 -17.002 2.602 0.017 H4 #16 C6 #6 2.506 0.617 1.071 -0.454 -5.408 3.403 0.031 H4 #16 C10 #10 3.366 -0.031 0.036 -0.067 -4.046 3.403 0.031 H4 #16 H11 #13 2.713 -0.020 0.013 -0.034 16.008 2.614 0.022 H4 #16 H21 #14 2.713 -0.020 0.013 -0.034 16.008 2.614 0.022 H6 #17 N4 #4 2.594 0.673 1.136 -0.463 -7.729 3.563 0.030 H6 #17 C8 #8 3.385 -0.002 0.101 -0.103 1.925 3.793 0.025 H6 #17 C9 #9 3.865 -0.024 0.019 -0.043 -1.909 3.793 0.025 H6 #17 C10 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H6 #17 H4 #16 2.264 0.098 0.263 -0.165 7.963 2.792 0.021 H7 #18 C5 #5 3.421 -0.007 0.089 -0.096 1.259 3.793 0.025 H7 #18 C9 #9 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H7 #18 C10 #10 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H7 #18 CL1 #11 2.855 0.581 1.157 -0.577 -2.276 3.713 0.053 H7 #18 H6 #17 2.455 0.068 0.217 -0.149 2.237 2.970 0.022 H9 #19 C5 #5 3.408 -0.005 0.093 -0.099 1.264 3.793 0.025 H9 #19 C6 #6 3.864 -0.024 0.019 -0.044 -1.909 3.793 0.025 H9 #19 C7 #7 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H9 #19 CL1 #11 2.856 0.579 1.155 -0.576 -2.276 3.713 0.053 H10 #20 C3 #3 3.013 0.081 0.266 -0.185 8.131 3.633 0.027 H10 #20 N4 #4 2.801 0.236 0.520 -0.283 -7.169 3.563 0.030 H10 #20 C6 #6 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H10 #20 C7 #7 3.871 -0.024 0.019 -0.043 -1.905 3.793 0.025 H10 #20 C8 #8 3.378 -0.001 0.104 -0.105 1.929 3.793 0.025 H10 #20 S1 #12 2.711 2.744 3.940 -1.196 -6.856 4.159 0.038 H10 #20 H9 #19 2.425 0.088 0.248 -0.161 2.264 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM HYDROGEN ALPHA-KETOGLUTARATE 981051408 New Structure Name/Conformational Index: COTPEG ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2CM O2 #2 O2CM O3 #3 O=CR O4 #4 O=CO O5 #5 OC=O C1 #6 CO2M C2 #7 C=OR C3 #8 CR C4 #9 CR C5 #10 COO H5 #11 HOCO H31 #12 HC H32 #13 HC H41 #14 HC H42 #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 O3 #3 7 O4 #4 7 O5 #5 6 C1 #6 41 C2 #7 3 C3 #8 1 C4 #9 1 C5 #10 3 H5 #11 24 H31 #12 5 H32 #13 5 H41 #14 5 H42 #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 -0.500 O2 #2 -0.500 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 H5 #11 0.000 H31 #12 0.000 H32 #13 0.000 H41 #14 0.000 H42 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.900 O2 #2 -0.900 O3 #3 -0.570 O4 #4 -0.570 O5 #5 -0.650 C1 #6 0.947 C2 #7 0.362 C3 #8 0.061 C4 #9 0.061 C5 #10 0.659 H5 #11 0.500 H31 #12 0.000 H32 #13 0.000 H41 #14 0.000 H42 #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 43.95150 Bond Stretching 1.24289 Angle Bending 4.40473 Out-of-Plane Bending 0.00000 Stretch-Bend 0.50556 Bond Torsion Rotatable Bonds -0.94255 Ring Bonds 0.00000 Total Torsion -0.94255 Nonbonded vdW Repulsion 16.41064 vdW Attraction -9.77172 Net vdW 6.63893 Electrostatic 32.10195 RMS gradient = 2.36E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #6 32 41 0 1.270 1.261 0.009 0.060 9.756 O2 #2 C1 #6 32 41 0 1.273 1.261 0.012 0.096 9.756 O3 #3 C2 #7 7 3 0 1.232 1.222 0.010 0.098 12.950 O4 #4 C5 #10 7 3 0 1.219 1.222 -0.003 0.010 12.950 O5 #5 C5 #10 6 3 0 1.350 1.355 -0.005 0.009 5.801 O5 #5 H5 #11 6 24 0 0.979 0.981 -0.002 0.002 7.403 C1 #6 C2 #7 41 3 0 1.535 1.482 0.053 0.768 4.286 C2 #7 C3 #8 3 1 0 1.511 1.492 0.019 0.102 4.190 C3 #8 C4 #9 1 1 0 1.523 1.508 0.015 0.064 4.258 C3 #8 H31 #12 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #8 H32 #13 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #9 C5 #10 1 3 0 1.500 1.492 0.008 0.020 4.190 C4 #9 H41 #14 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #9 H42 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.2429 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C5 O5 #5 H5 3 6 24 0 103.021 111.948 -8.927 1.082 0.583 O1 C1 #6 O2 32 41 32 0 126.792 130.600 -3.808 0.385 1.181 O1 C1 #6 C2 32 41 3 0 118.217 114.810 3.407 0.301 1.210 O2 C1 #6 C2 32 41 3 0 114.990 114.810 0.180 0.001 1.210 O3 C2 #7 C1 7 3 41 0 118.321 112.087 6.234 1.044 1.281 O3 C2 #7 C3 7 3 1 0 123.628 124.410 -0.782 0.013 0.938 C1 C2 #7 C3 41 3 1 0 118.051 116.681 1.370 0.037 0.897 C2 C3 #8 C4 3 1 1 0 111.058 107.517 3.541 0.208 0.777 C2 C3 #8 H31 3 1 5 0 108.555 108.385 0.170 0.000 0.650 C2 C3 #8 H32 3 1 5 0 108.560 108.385 0.175 0.000 0.650 C4 C3 #8 H31 1 1 5 0 110.074 110.549 -0.475 0.003 0.636 C4 C3 #8 H32 1 1 5 0 110.079 110.549 -0.470 0.003 0.636 H31 C3 #8 H32 5 1 5 0 108.451 108.836 -0.385 0.002 0.516 C3 C4 #9 C5 1 1 3 0 111.777 107.517 4.260 0.300 0.777 C3 C4 #9 H41 1 1 5 0 110.007 110.549 -0.542 0.004 0.636 C3 C4 #9 H42 1 1 5 0 110.007 110.549 -0.542 0.004 0.636 C5 C4 #9 H41 3 1 5 0 108.195 108.385 -0.190 0.001 0.650 C5 C4 #9 H42 3 1 5 0 108.190 108.385 -0.195 0.001 0.650 H41 C4 #9 H42 5 1 5 0 108.581 108.836 -0.255 0.001 0.516 O4 C5 #10 O5 7 3 6 0 119.672 124.425 -4.753 0.591 1.155 O4 C5 #10 C4 7 3 1 0 128.343 124.410 3.933 0.309 0.938 O5 C5 #10 C4 6 3 1 0 111.985 109.716 2.269 0.116 1.043 TOTAL ANGLE STRAIN ENERGY = 4.4047 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C5 O5 #5 H5 3 6 24 0 103.021 -8.927 -0.005 0.023 0.215 H5 O5 #5 C5 24 6 3 0 103.021 -8.927 -0.002 0.003 0.064 O1 C1 #6 O2 32 41 32 0 126.792 -3.808 0.009 -0.058 0.652 O2 C1 #6 O1 32 41 32 0 126.792 -3.808 0.012 -0.074 0.652 O1 C1 #6 C2 32 41 3 0 118.217 3.407 0.009 0.024 0.300 C2 C1 #6 O1 3 41 32 0 118.217 3.407 0.053 0.135 0.300 O2 C1 #6 C2 32 41 3 0 114.990 0.180 0.012 0.002 0.300 C2 C1 #6 O2 3 41 32 0 114.990 0.180 0.053 0.007 0.300 O3 C2 #7 C1 7 3 41 0 118.321 6.234 0.010 0.049 0.300 C1 C2 #7 O3 41 3 7 0 118.321 6.234 0.053 0.247 0.300 O3 C2 #7 C3 7 3 1 0 123.628 -0.782 0.010 -0.017 0.856 C3 C2 #7 O3 1 3 7 0 123.628 -0.782 0.019 -0.006 0.154 C1 C2 #7 C3 41 3 1 0 118.051 1.370 0.053 0.054 0.300 C3 C2 #7 C1 1 3 41 0 118.051 1.370 0.019 0.019 0.300 C2 C3 #8 C4 3 1 1 0 111.058 3.541 0.019 0.015 0.092 C4 C3 #8 C2 1 1 3 0 111.058 3.541 0.015 0.028 0.211 C2 C3 #8 H31 3 1 5 0 108.555 0.170 0.019 0.001 0.157 H31 C3 #8 C2 5 1 3 0 108.555 0.170 0.003 0.000 0.115 C2 C3 #8 H32 3 1 5 0 108.560 0.175 0.019 0.001 0.157 H32 C3 #8 C2 5 1 3 0 108.560 0.175 0.003 0.000 0.115 C4 C3 #8 H31 1 1 5 0 110.074 -0.475 0.015 -0.004 0.227 H31 C3 #8 C4 5 1 1 0 110.074 -0.475 0.003 0.000 0.070 C4 C3 #8 H32 1 1 5 0 110.079 -0.470 0.015 -0.004 0.227 H32 C3 #8 C4 5 1 1 0 110.079 -0.470 0.003 0.000 0.070 H31 C3 #8 H32 5 1 5 0 108.451 -0.385 0.003 0.000 0.115 H32 C3 #8 H31 5 1 5 0 108.451 -0.385 0.003 0.000 0.115 C3 C4 #9 C5 1 1 3 0 111.777 4.260 0.015 0.033 0.211 C5 C4 #9 C3 3 1 1 0 111.777 4.260 0.008 0.008 0.092 C3 C4 #9 H41 1 1 5 0 110.007 -0.542 0.015 -0.005 0.227 H41 C4 #9 C3 5 1 1 0 110.007 -0.542 0.003 0.000 0.070 C3 C4 #9 H42 1 1 5 0 110.007 -0.542 0.015 -0.005 0.227 H42 C4 #9 C3 5 1 1 0 110.007 -0.542 0.003 0.000 0.070 C5 C4 #9 H41 3 1 5 0 108.195 -0.190 0.008 -0.001 0.157 H41 C4 #9 C5 5 1 3 0 108.195 -0.190 0.003 0.000 0.115 C5 C4 #9 H42 3 1 5 0 108.190 -0.195 0.008 -0.001 0.157 H42 C4 #9 C5 5 1 3 0 108.190 -0.195 0.003 0.000 0.115 H41 C4 #9 H42 5 1 5 0 108.581 -0.255 0.003 0.000 0.115 H42 C4 #9 H41 5 1 5 0 108.581 -0.255 0.003 0.000 0.115 O4 C5 #10 O5 7 3 6 0 119.672 -4.753 -0.003 0.023 0.578 O5 C5 #10 O4 6 3 7 0 119.672 -4.753 -0.005 0.028 0.494 O4 C5 #10 C4 7 3 1 0 128.343 3.933 -0.003 -0.028 0.856 C4 C5 #10 O4 1 3 7 0 128.343 3.933 0.008 0.013 0.154 O5 C5 #10 C4 6 3 1 0 111.985 2.269 -0.005 -0.020 0.732 C4 C5 #10 O5 1 3 6 0 111.985 2.269 0.008 0.016 0.338 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5056 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 C2 #7 32 41 32 3 0.000 0.000 0.180 O1 C1 C2 O2 #2 32 41 3 32 0.000 0.000 0.180 O2 C1 C2 O1 #1 32 41 3 32 0.000 0.000 0.180 O3 C2 C1 C3 #8 7 3 41 1 0.000 0.000 0.134 O3 C2 C3 C1 #6 7 3 1 41 0.000 0.000 0.134 C1 C2 C3 O3 #3 41 3 1 7 0.000 0.000 0.134 O4 C5 O5 C4 #9 7 3 6 1 0.000 0.000 0.141 O4 C5 C4 O5 #5 7 3 1 6 0.000 0.000 0.141 O5 C5 C4 O4 #4 6 3 1 7 0.000 0.000 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #6 C2 #7 O3 32 41 3 7 0 0.000 0.000 0.000 1.800 0.000 O1 C1 #6 C2 #7 C3 32 41 3 1 0 -179.994 0.000 0.000 1.800 0.000 O2 C1 #6 C2 #7 O3 32 41 3 7 0 179.994 0.000 0.000 1.800 0.000 O2 C1 #6 C2 #7 C3 32 41 3 1 0 -0.001 0.000 0.000 1.800 0.000 O3 C2 #7 C3 #8 C4 7 3 1 1 0 0.007 1.150 0.825 0.139 0.325 O3 C2 #7 C3 #8 H31 7 3 1 5 0 121.151 -0.564 0.659 -1.407 0.308 O3 C2 #7 C3 #8 H32 7 3 1 5 0 -121.148 -0.564 0.659 -1.407 0.308 O4 C5 #10 O5 #5 H5 7 3 6 24 0 -0.002 1.604 1.662 6.152 -0.058 O4 C5 #10 C4 #9 C3 7 3 1 1 0 0.003 1.150 0.825 0.139 0.325 O4 C5 #10 C4 #9 H41 7 3 1 5 0 -121.271 -0.562 0.659 -1.407 0.308 O4 C5 #10 C4 #9 H42 7 3 1 5 0 121.273 -0.562 0.659 -1.407 0.308 O5 C5 #10 C4 #9 C3 6 3 1 1 0 179.999 0.000 -0.117 -0.333 0.202 O5 C5 #10 C4 #9 H41 6 3 1 5 0 58.725 -0.455 0.000 -0.624 0.330 O5 C5 #10 C4 #9 H42 6 3 1 5 0 -58.731 -0.456 0.000 -0.624 0.330 C1 C2 #7 C3 #8 C4 41 3 1 1 0 -179.999 0.000 0.000 0.400 0.300 C1 C2 #7 C3 #8 H31 41 3 1 5 0 -58.855 0.293 0.000 0.400 0.300 C1 C2 #7 C3 #8 H32 41 3 1 5 0 58.846 0.293 0.000 0.400 0.300 C2 C3 #8 C4 #9 C5 3 1 1 3 0 179.995 0.000 0.443 0.000 -1.140 C2 C3 #8 C4 #9 H41 3 1 1 5 0 -59.787 -0.149 -0.256 0.058 0.000 C2 C3 #8 C4 #9 H42 3 1 1 5 0 59.782 -0.149 -0.256 0.058 0.000 C4 C5 #10 O5 #5 H5 1 3 6 24 0 -179.998 0.000 -1.166 5.078 -0.545 C5 C4 #9 C3 #8 H31 3 1 1 5 0 59.747 -0.149 -0.256 0.058 0.000 C5 C4 #9 C3 #8 H32 3 1 1 5 0 -59.748 -0.149 -0.256 0.058 0.000 H31 C3 #8 C4 #9 H41 5 1 1 5 0 179.966 0.000 0.284 -1.386 0.314 H31 C3 #8 C4 #9 H42 5 1 1 5 0 -60.465 -0.837 0.284 -1.386 0.314 H32 C3 #8 C4 #9 H41 5 1 1 5 0 60.470 -0.837 0.284 -1.386 0.314 H32 C3 #8 C4 #9 H42 5 1 1 5 0 -179.961 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -0.9425 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 37.798 6.639 16.411 -9.772 32.102 -0.943 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 2.720 0.915 1.780 -0.865 46.124 3.559 0.076 O3 #3 O2 #2 3.474 -0.074 0.103 -0.177 36.253 3.559 0.076 C2 #7 O4 #4 4.354 -0.041 0.010 -0.051 -15.558 3.776 0.066 C3 #8 O1 #1 3.757 -0.069 0.079 -0.147 -3.592 3.795 0.069 C3 #8 O2 #2 2.789 1.395 2.408 -1.014 -4.817 3.795 0.069 C3 #8 O4 #4 2.858 0.824 1.593 -0.769 -2.978 3.747 0.067 C3 #8 O5 #5 3.704 -0.067 0.085 -0.153 -2.631 3.771 0.068 C4 #9 O2 #2 4.294 -0.048 0.014 -0.061 -4.197 3.795 0.069 C4 #9 O3 #3 2.769 1.254 2.196 -0.943 -3.072 3.747 0.067 C4 #9 C1 #6 3.928 -0.068 0.075 -0.143 3.617 3.961 0.068 C5 #10 O3 #3 4.261 -0.046 0.014 -0.059 -28.937 3.776 0.066 C5 #10 C2 #7 3.838 -0.064 0.109 -0.173 15.280 3.984 0.068 H5 #11 O4 #4 2.177 -0.001 0.080 -0.081 -31.877 2.443 0.019 H5 #11 C4 #9 3.170 -0.032 0.050 -0.082 2.359 3.276 0.033 H31 #12 O2 #2 2.730 0.162 0.432 -0.270 0.000 3.368 0.034 H31 #12 O3 #3 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036 H31 #12 O4 #4 2.817 0.040 0.235 -0.195 0.000 3.280 0.036 H31 #12 C1 #6 2.850 0.226 0.491 -0.265 0.000 3.633 0.027 H31 #12 C5 #10 2.754 0.371 0.701 -0.330 0.000 3.633 0.027 H32 #13 O2 #2 2.730 0.162 0.432 -0.270 0.000 3.368 0.034 H32 #13 O3 #3 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036 H32 #13 O4 #4 2.817 0.040 0.234 -0.195 0.000 3.280 0.036 H32 #13 C1 #6 2.850 0.226 0.491 -0.265 0.000 3.633 0.027 H32 #13 C5 #10 2.754 0.371 0.701 -0.330 0.000 3.633 0.027 H41 #14 O3 #3 2.716 0.110 0.357 -0.246 0.000 3.280 0.036 H41 #14 O4 #4 3.128 -0.033 0.066 -0.099 0.000 3.280 0.036 H41 #14 O5 #5 2.610 0.287 0.626 -0.340 0.000 3.325 0.035 H41 #14 C2 #7 2.747 0.385 0.721 -0.336 0.000 3.633 0.027 H41 #14 H31 #12 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H41 #14 H32 #13 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H42 #15 O3 #3 2.716 0.110 0.357 -0.246 0.000 3.280 0.036 H42 #15 O4 #4 3.128 -0.033 0.066 -0.099 0.000 3.280 0.036 H42 #15 O5 #5 2.610 0.287 0.626 -0.340 0.000 3.325 0.035 H42 #15 C2 #7 2.747 0.385 0.721 -0.336 0.000 3.633 0.027 H42 #15 H31 #12 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H42 #15 H32 #13 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-(PHENYL-BETA-AZOXY)-PYRIDINE-N-OXIDE 981051408 New Structure Name/Conformational Index: COTRIM RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O11 #1 OXN O21 #2 OXN N11 #3 NPOX N21 #4 N2OX N31 #5 N=N C21 #6 CB C31 #7 CB C41 #8 CB C51 #9 CB C61 #10 CB C71 #11 CB C81 #12 CB C91 #13 CB C101 #14 CB C111 #15 CB C121 #16 CB H21 #17 HC H31 #18 HC H51 #19 HC H61 #20 HC H81 #21 HC H91 #22 HC H101 #23 HC H111 #24 HC H121 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O11 #1 32 O21 #2 32 N11 #3 69 N21 #4 67 N31 #5 9 C21 #6 37 C31 #7 37 C41 #8 37 C51 #9 37 C61 #10 37 C71 #11 37 C81 #12 37 C91 #13 37 C101 #14 37 C111 #15 37 C121 #16 37 H21 #17 5 H31 #18 5 H51 #19 5 H61 #20 5 H81 #21 5 H91 #22 5 H101 #23 5 H111 #24 5 H121 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O11 #1 0.000 O21 #2 0.000 N11 #3 0.000 N21 #4 0.000 N31 #5 0.000 C21 #6 0.000 C31 #7 0.000 C41 #8 0.000 C51 #9 0.000 C61 #10 0.000 C71 #11 0.000 C81 #12 0.000 C91 #13 0.000 C101 #14 0.000 C111 #15 0.000 C121 #16 0.000 H21 #17 0.000 H31 #18 0.000 H51 #19 0.000 H61 #20 0.000 H81 #21 0.000 H91 #22 0.000 H101 #23 0.000 H111 #24 0.000 H121 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O11 #1 -0.750 O21 #2 -0.633 N11 #3 0.571 N21 #4 0.868 N31 #5 -0.386 C21 #6 -0.060 C31 #7 -0.150 C41 #8 -0.028 C51 #9 -0.150 C61 #10 -0.060 C71 #11 0.179 C81 #12 -0.150 C91 #13 -0.150 C101 #14 -0.150 C111 #15 -0.150 C121 #16 -0.150 H21 #17 0.150 H31 #18 0.150 H51 #19 0.150 H61 #20 0.150 H81 #21 0.150 H91 #22 0.150 H101 #23 0.150 H111 #24 0.150 H121 #25 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 46.34355 Bond Stretching 3.69785 Angle Bending 4.07416 Out-of-Plane Bending 0.01827 Stretch-Bend 0.01936 Bond Torsion Rotatable Bonds 3.59708 Ring Bonds 0.05343 Total Torsion 3.65052 Nonbonded vdW Repulsion 63.20609 vdW Attraction -28.13097 Net vdW 35.07512 Electrostatic -0.19172 RMS gradient = 3.65E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O11 #1 N11 #3 32 69 0 1.266 1.261 0.005 0.012 6.098 O21 #2 N21 #4 32 67 0 1.278 1.269 0.009 0.047 7.926 N11 #3 C21 #6 69 37 0 1.384 1.352 0.032 0.367 5.396 N11 #3 C61 #10 69 37 0 1.385 1.352 0.033 0.397 5.396 N21 #4 N31 #5 67 9 0 1.275 1.258 0.017 0.129 6.752 N21 #4 C41 #8 67 37 1 1.475 1.430 0.045 0.617 4.725 N31 #5 C71 #11 9 37 1 1.403 1.393 0.010 0.043 5.529 C21 #6 C31 #7 37 37 0 1.396 1.374 0.022 0.183 5.573 C21 #6 H21 #17 37 5 0 1.080 1.084 -0.004 0.008 5.306 C31 #7 C41 #8 37 37 0 1.400 1.374 0.026 0.249 5.573 C31 #7 H31 #18 37 5 0 1.089 1.084 0.005 0.008 5.306 C41 #8 C51 #9 37 37 0 1.400 1.374 0.026 0.248 5.573 C51 #9 C61 #10 37 37 0 1.396 1.374 0.022 0.193 5.573 C51 #9 H51 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C61 #10 H61 #20 37 5 0 1.080 1.084 -0.004 0.007 5.306 C71 #11 C81 #12 37 37 0 1.399 1.374 0.025 0.236 5.573 C71 #11 C121 #16 37 37 0 1.399 1.374 0.025 0.237 5.573 C81 #12 C91 #13 37 37 0 1.396 1.374 0.022 0.194 5.573 C81 #12 H81 #21 37 5 0 1.086 1.084 0.002 0.002 5.306 C91 #13 C101 #14 37 37 0 1.394 1.374 0.020 0.155 5.573 C91 #13 H91 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C101 #14 C111 #15 37 37 0 1.394 1.374 0.020 0.154 5.573 C101 #14 H101 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C111 #15 C121 #16 37 37 0 1.396 1.374 0.022 0.192 5.573 C111 #15 H111 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C121 #16 H121 #25 37 5 0 1.087 1.084 0.003 0.003 5.306 TOTAL BOND STRAIN ENERGY = 3.6978 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O11 N11 #3 C21 32 69 37 0 120.911 121.777 -0.866 0.019 1.123 O11 N11 #3 C61 32 69 37 0 120.742 121.777 -1.035 0.027 1.123 C21 N11 #3 C61 37 69 37 0 118.347 116.447 1.900 0.096 1.223 O21 N21 #4 N31 32 67 9 0 125.537 125.531 0.006 0.000 1.325 O21 N21 #4 C41 32 67 37 1 118.535 120.019 -1.484 0.060 1.240 N31 N21 #4 C41 9 67 37 1 115.928 115.979 -0.051 0.000 1.186 N21 N31 #5 C71 67 9 37 1 117.712 111.871 5.841 0.930 1.296 N11 C21 #6 C31 69 37 37 0 121.551 116.778 4.773 0.421 0.872 N11 C21 #6 H21 69 37 5 0 113.431 111.638 1.793 0.055 0.794 C31 C21 #6 H21 37 37 5 0 125.018 120.571 4.447 0.237 0.563 C21 C31 #7 C41 37 37 37 0 119.588 119.977 -0.389 0.002 0.669 C21 C31 #7 H31 37 37 5 0 119.225 120.571 -1.346 0.023 0.563 C41 C31 #7 H31 37 37 5 0 121.187 120.571 0.616 0.005 0.563 N21 C41 #8 C31 67 37 37 1 119.284 114.980 4.304 0.419 1.064 N21 C41 #8 C51 67 37 37 1 121.284 114.980 6.304 0.886 1.064 C31 C41 #8 C51 37 37 37 0 119.432 119.977 -0.545 0.004 0.669 C41 C51 #9 C61 37 37 37 0 119.359 119.977 -0.618 0.006 0.669 C41 C51 #9 H51 37 37 5 0 121.886 120.571 1.315 0.021 0.563 C61 C51 #9 H51 37 37 5 0 118.754 120.571 -1.817 0.041 0.563 N11 C61 #10 C51 69 37 37 0 121.723 116.778 4.945 0.451 0.872 N11 C61 #10 H61 69 37 5 0 113.257 111.638 1.619 0.045 0.794 C51 C61 #10 H61 37 37 5 0 125.020 120.571 4.449 0.237 0.563 N31 C71 #11 C81 9 37 37 1 120.370 121.003 -0.633 0.009 0.974 N31 C71 #11 C121 9 37 37 1 120.369 121.003 -0.634 0.009 0.974 C81 C71 #11 C121 37 37 37 0 119.182 119.977 -0.795 0.009 0.669 C71 C81 #12 C91 37 37 37 0 120.435 119.977 0.458 0.003 0.669 C71 C81 #12 H81 37 37 5 0 120.037 120.571 -0.534 0.004 0.563 C91 C81 #12 H81 37 37 5 0 119.527 120.571 -1.044 0.014 0.563 C81 C91 #13 C101 37 37 37 0 119.968 119.977 -0.009 0.000 0.669 C81 C91 #13 H91 37 37 5 0 119.998 120.571 -0.573 0.004 0.563 C101 C91 #13 H91 37 37 5 0 120.035 120.571 -0.536 0.004 0.563 C91 C101 #14 C111 37 37 37 0 119.998 119.977 0.021 0.000 0.669 C91 C101 #14 H101 37 37 5 0 119.997 120.571 -0.574 0.004 0.563 C111 C101 #14 H101 37 37 5 0 120.005 120.571 -0.566 0.004 0.563 C101 C111 #15 C121 37 37 37 0 119.969 119.977 -0.008 0.000 0.669 C101 C111 #15 H111 37 37 5 0 120.031 120.571 -0.540 0.004 0.563 C121 C111 #15 H111 37 37 5 0 120.000 120.571 -0.571 0.004 0.563 C71 C121 #16 C111 37 37 37 0 120.437 119.977 0.460 0.003 0.669 C71 C121 #16 H121 37 37 5 0 120.035 120.571 -0.536 0.004 0.563 C111 C121 #16 H121 37 37 5 0 119.527 120.571 -1.044 0.014 0.563 TOTAL ANGLE STRAIN ENERGY = 4.0742 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O11 N11 #3 C21 32 69 37 0 120.911 -0.866 0.005 -0.011 1.018 C21 N11 #3 O11 37 69 32 0 120.911 -0.866 0.032 -0.029 0.418 O11 N11 #3 C61 32 69 37 0 120.742 -1.035 0.005 -0.014 1.018 C61 N11 #3 O11 37 69 32 0 120.742 -1.035 0.033 -0.036 0.418 C21 N11 #3 C61 37 69 37 0 118.347 1.900 0.032 -0.026 -0.169 C61 N11 #3 C21 37 69 37 0 118.347 1.900 0.033 -0.027 -0.169 O21 N21 #4 N31 32 67 9 0 125.537 0.006 0.009 0.000 0.300 N31 N21 #4 O21 9 67 32 0 125.537 0.006 0.017 0.000 0.300 O21 N21 #4 C41 32 67 37 2 118.535 -1.484 0.009 -0.010 0.300 C41 N21 #4 O21 37 67 32 2 118.535 -1.484 0.045 -0.050 0.300 N31 N21 #4 C41 9 67 37 2 115.928 -0.051 0.017 -0.001 0.300 C41 N21 #4 N31 37 67 9 2 115.928 -0.051 0.045 -0.002 0.300 N21 N31 #5 C71 67 9 37 1 117.712 5.841 0.017 0.073 0.300 C71 N31 #5 N21 37 9 67 1 117.712 5.841 0.010 0.046 0.300 N11 C21 #6 C31 69 37 37 0 121.551 4.773 0.032 -0.211 -0.555 C31 C21 #6 N11 37 37 69 0 121.551 4.773 0.022 -0.064 -0.244 N11 C21 #6 H21 69 37 5 0 113.431 1.793 0.032 0.056 0.391 H21 C21 #6 N11 5 37 69 0 113.431 1.793 -0.004 -0.006 0.273 C31 C21 #6 H21 37 37 5 0 125.018 4.447 0.022 0.061 0.250 H21 C21 #6 C31 5 37 37 0 125.018 4.447 -0.004 -0.014 0.279 C21 C31 #7 C41 37 37 37 0 119.588 -0.389 0.022 0.009 -0.411 C41 C31 #7 C21 37 37 37 0 119.588 -0.389 0.026 0.010 -0.411 C21 C31 #7 H31 37 37 5 0 119.225 -1.346 0.022 -0.018 0.250 H31 C31 #7 C21 5 37 37 0 119.225 -1.346 0.005 -0.004 0.279 C41 C31 #7 H31 37 37 5 0 121.187 0.616 0.026 0.010 0.250 H31 C31 #7 C41 5 37 37 0 121.187 0.616 0.005 0.002 0.279 N21 C41 #8 C31 67 37 37 2 119.284 4.304 0.045 0.144 0.300 C31 C41 #8 N21 37 37 67 2 119.284 4.304 0.026 0.083 0.300 N21 C41 #8 C51 67 37 37 2 121.284 6.304 0.045 0.211 0.300 C51 C41 #8 N21 37 37 67 2 121.284 6.304 0.026 0.121 0.300 C31 C41 #8 C51 37 37 37 0 119.432 -0.545 0.026 0.014 -0.411 C51 C41 #8 C31 37 37 37 0 119.432 -0.545 0.026 0.014 -0.411 C41 C51 #9 C61 37 37 37 0 119.359 -0.618 0.026 0.016 -0.411 C61 C51 #9 C41 37 37 37 0 119.359 -0.618 0.022 0.014 -0.411 C41 C51 #9 H51 37 37 5 0 121.886 1.315 0.026 0.021 0.250 H51 C51 #9 C41 5 37 37 0 121.886 1.315 0.003 0.003 0.279 C61 C51 #9 H51 37 37 5 0 118.754 -1.817 0.022 -0.026 0.250 H51 C51 #9 C61 5 37 37 0 118.754 -1.817 0.003 -0.004 0.279 N11 C61 #10 C51 69 37 37 0 121.723 4.945 0.033 -0.228 -0.555 C51 C61 #10 N11 37 37 69 0 121.723 4.945 0.022 -0.068 -0.244 N11 C61 #10 H61 69 37 5 0 113.257 1.619 0.033 0.053 0.391 H61 C61 #10 N11 5 37 69 0 113.257 1.619 -0.004 -0.005 0.273 C51 C61 #10 H61 37 37 5 0 125.020 4.449 0.022 0.063 0.250 H61 C61 #10 C51 5 37 37 0 125.020 4.449 -0.004 -0.013 0.279 N31 C71 #11 C81 9 37 37 1 120.370 -0.633 0.010 -0.005 0.300 C81 C71 #11 N31 37 37 9 1 120.370 -0.633 0.025 -0.012 0.300 N31 C71 #11 C121 9 37 37 1 120.369 -0.634 0.010 -0.005 0.300 C121 C71 #11 N31 37 37 9 1 120.369 -0.634 0.025 -0.012 0.300 C81 C71 #11 C121 37 37 37 0 119.182 -0.795 0.025 0.020 -0.411 C121 C71 #11 C81 37 37 37 0 119.182 -0.795 0.025 0.020 -0.411 C71 C81 #12 C91 37 37 37 0 120.435 0.458 0.025 -0.012 -0.411 C91 C81 #12 C71 37 37 37 0 120.435 0.458 0.022 -0.011 -0.411 C71 C81 #12 H81 37 37 5 0 120.037 -0.534 0.025 -0.008 0.250 H81 C81 #12 C71 5 37 37 0 120.037 -0.534 0.002 -0.001 0.279 C91 C81 #12 H81 37 37 5 0 119.527 -1.044 0.022 -0.015 0.250 H81 C81 #12 C91 5 37 37 0 119.527 -1.044 0.002 -0.002 0.279 C81 C91 #13 C101 37 37 37 0 119.968 -0.009 0.022 0.000 -0.411 C101 C91 #13 C81 37 37 37 0 119.968 -0.009 0.020 0.000 -0.411 C81 C91 #13 H91 37 37 5 0 119.998 -0.573 0.022 -0.008 0.250 H91 C91 #13 C81 5 37 37 0 119.998 -0.573 0.003 -0.001 0.279 C101 C91 #13 H91 37 37 5 0 120.035 -0.536 0.020 -0.007 0.250 H91 C91 #13 C101 5 37 37 0 120.035 -0.536 0.003 -0.001 0.279 C91 C101 #14 C111 37 37 37 0 119.998 0.021 0.020 0.000 -0.411 C111 C101 #14 C91 37 37 37 0 119.998 0.021 0.020 0.000 -0.411 C91 C101 #14 H101 37 37 5 0 119.997 -0.574 0.020 -0.007 0.250 H101 C101 #14 C91 5 37 37 0 119.997 -0.574 0.003 -0.001 0.279 C111 C101 #14 H101 37 37 5 0 120.005 -0.566 0.020 -0.007 0.250 H101 C101 #14 C111 5 37 37 0 120.005 -0.566 0.003 -0.001 0.279 C101 C111 #15 C121 37 37 37 0 119.969 -0.008 0.020 0.000 -0.411 C121 C111 #15 C101 37 37 37 0 119.969 -0.008 0.022 0.000 -0.411 C101 C111 #15 H111 37 37 5 0 120.031 -0.540 0.020 -0.007 0.250 H111 C111 #15 C101 5 37 37 0 120.031 -0.540 0.003 -0.001 0.279 C121 C111 #15 H111 37 37 5 0 120.000 -0.571 0.022 -0.008 0.250 H111 C111 #15 C121 5 37 37 0 120.000 -0.571 0.003 -0.001 0.279 C71 C121 #16 C111 37 37 37 0 120.437 0.460 0.025 -0.012 -0.411 C111 C121 #16 C71 37 37 37 0 120.437 0.460 0.022 -0.011 -0.411 C71 C121 #16 H121 37 37 5 0 120.035 -0.536 0.025 -0.008 0.250 H121 C121 #16 C71 5 37 37 0 120.035 -0.536 0.003 -0.001 0.279 C111 C121 #16 H121 37 37 5 0 119.527 -1.044 0.022 -0.015 0.250 H121 C121 #16 C111 5 37 37 0 119.527 -1.044 0.003 -0.002 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0194 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O11 N11 C21 C61 #10 32 69 37 37 0.000 0.000 0.067 O11 N11 C61 C21 #6 32 69 37 37 0.000 0.000 0.067 C21 N11 C61 O11 #1 37 69 37 32 0.000 0.000 0.067 O21 N21 N31 C41 #8 32 67 9 37 0.000 0.000 0.070 O21 N21 C41 N31 #5 32 67 37 9 0.000 0.000 0.070 N31 N21 C41 O21 #2 9 67 37 32 0.000 0.000 0.070 N11 C21 C31 H21 #17 69 37 37 5 0.000 0.000 0.016 N11 C21 H21 C31 #7 69 37 5 37 0.000 0.000 0.016 C31 C21 H21 N11 #3 37 37 5 69 0.000 0.000 0.016 C21 C31 C41 H31 #18 37 37 37 5 0.000 0.000 0.015 C21 C31 H31 C41 #8 37 37 5 37 0.000 0.000 0.015 C41 C31 H31 C21 #6 37 37 5 37 0.000 0.000 0.015 N21 C41 C31 C51 #9 67 37 37 37 0.000 0.000 0.035 N21 C41 C51 C31 #7 67 37 37 37 0.000 0.000 0.035 C31 C41 C51 N21 #4 37 37 37 67 0.000 0.000 0.035 C41 C51 C61 H51 #19 37 37 37 5 0.000 0.000 0.015 C41 C51 H51 C61 #10 37 37 5 37 0.000 0.000 0.015 C61 C51 H51 C41 #8 37 37 5 37 0.000 0.000 0.015 N11 C61 C51 H61 #20 69 37 37 5 0.000 0.000 0.016 N11 C61 H61 C51 #9 69 37 5 37 0.000 0.000 0.016 C51 C61 H61 N11 #3 37 37 5 69 0.000 0.000 0.016 N31 C71 C81 C121 #16 9 37 37 37 2.813 0.006 0.035 N31 C71 C121 C81 #12 9 37 37 37 -2.813 0.006 0.035 C81 C71 C121 N31 #5 37 37 37 9 2.780 0.006 0.035 C71 C81 C91 H81 #21 37 37 37 5 0.303 0.000 0.015 C71 C81 H81 C91 #13 37 37 5 37 -0.302 0.000 0.015 C91 C81 H81 C71 #11 37 37 5 37 0.300 0.000 0.015 C81 C91 C101 H91 #22 37 37 37 5 0.067 0.000 0.015 C81 C91 H91 C101 #14 37 37 5 37 -0.067 0.000 0.015 C101 C91 H91 C81 #12 37 37 5 37 0.067 0.000 0.015 C91 C101 C111 H101 #23 37 37 37 5 0.000 0.000 0.015 C91 C101 H101 C111 #15 37 37 5 37 0.000 0.000 0.015 C111 C101 H101 C91 #13 37 37 5 37 0.000 0.000 0.015 C101 C111 C121 H111 #24 37 37 37 5 0.000 0.000 0.015 C101 C111 H111 C121 #16 37 37 5 37 0.000 0.000 0.015 C121 C111 H111 C101 #14 37 37 5 37 0.000 0.000 0.015 C71 C121 C111 H121 #25 37 37 37 5 -0.317 0.000 0.015 C71 C121 H121 C111 #15 37 37 5 37 0.316 0.000 0.015 C111 C121 H121 C71 #11 37 37 5 37 -0.314 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0183 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O11 N11 #3 C21 #6 C31 32 69 37 37 0 179.998 0.000 0.000 7.000 0.000 O11 N11 #3 C21 #6 H21 32 69 37 5 0 0.000 0.000 0.000 7.000 0.000 O11 N11 #3 C61 #10 C51 32 69 37 37 0 -180.000 0.000 0.000 7.000 0.000 O11 N11 #3 C61 #10 H61 32 69 37 5 0 0.004 0.000 0.000 7.000 0.000 O21 N21 #4 N31 #5 C71 32 67 9 37 0 0.005 0.000 0.000 12.000 0.000 O21 N21 #4 C41 #8 C31 32 67 37 37 1 -0.003 0.000 0.000 1.800 0.000 O21 N21 #4 C41 #8 C51 32 67 37 37 1 179.996 0.000 0.000 1.800 0.000 N11 C21 #6 C31 #7 C41 69 37 37 37 0 0.001 0.000 0.000 7.000 0.000 N11 C21 #6 C31 #7 H31 69 37 37 5 0 179.999 0.000 0.000 7.000 0.000 N11 C61 #10 C51 #9 C41 69 37 37 37 0 0.002 0.000 0.000 7.000 0.000 N11 C61 #10 C51 #9 H51 69 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 N21 N31 #5 C71 #11 C81 67 9 37 37 1 -91.630 1.799 0.000 1.800 0.000 N21 N31 #5 C71 #11 C121 67 9 37 37 1 91.631 1.799 0.000 1.800 0.000 N21 C41 #8 C31 #7 C21 67 37 37 37 0 179.999 0.000 0.000 7.000 0.000 N21 C41 #8 C31 #7 H31 67 37 37 5 0 0.001 0.000 0.000 7.000 0.000 N21 C41 #8 C51 #9 C61 67 37 37 37 0 179.999 0.000 0.000 7.000 0.000 N21 C41 #8 C51 #9 H51 67 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 N31 N21 #4 C41 #8 C31 9 67 37 37 1 -179.997 0.000 0.000 1.800 0.000 N31 N21 #4 C41 #8 C51 9 67 37 37 1 0.003 0.000 0.000 1.800 0.000 N31 C71 #11 C81 #12 C91 9 37 37 37 0 -178.027 0.008 0.000 7.000 0.000 N31 C71 #11 C81 #12 H81 9 37 37 5 0 2.323 0.012 0.000 7.000 0.000 N31 C71 #11 C121 #16 C111 9 37 37 37 0 178.034 0.008 0.000 7.000 0.000 N31 C71 #11 C121 #16 H121 9 37 37 5 0 -2.333 0.012 0.000 7.000 0.000 C21 N11 #3 C61 #10 C51 37 69 37 37 0 -0.001 0.000 0.000 7.000 0.000 C21 N11 #3 C61 #10 H61 37 69 37 5 0 -179.998 0.000 0.000 7.000 0.000 C21 C31 #7 C41 #8 C51 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C31 C21 #6 N11 #3 C61 37 37 69 37 0 0.000 0.000 0.000 7.000 0.000 C31 C41 #8 C51 #9 C61 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C31 C41 #8 C51 #9 H51 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 C41 N21 #4 N31 #5 C71 37 67 9 37 0 179.998 0.000 0.000 12.000 0.000 C41 C31 #7 C21 #6 H21 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C41 C51 #9 C61 #10 H61 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C51 C41 #8 C31 #7 H31 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C61 N11 #3 C21 #6 H21 37 69 37 5 0 -179.998 0.000 0.000 7.000 0.000 C71 C81 #12 C91 #13 C101 37 37 37 37 0 0.542 0.001 0.000 7.000 0.000 C71 C81 #12 C91 #13 H91 37 37 37 5 0 -179.381 0.001 0.000 7.000 0.000 C71 C121 #16 C111 #15 C101 37 37 37 37 0 -0.556 0.001 0.000 7.000 0.000 C71 C121 #16 C111 #15 H111 37 37 37 5 0 179.383 0.001 0.000 7.000 0.000 C81 C71 #11 C121 #16 C111 37 37 37 37 0 1.257 0.003 0.000 7.000 0.000 C81 C71 #11 C121 #16 H121 37 37 37 5 0 -179.110 0.002 0.000 7.000 0.000 C81 C91 #13 C101 #14 C111 37 37 37 37 0 0.174 0.000 0.000 7.000 0.000 C81 C91 #13 C101 #14 H101 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000 C91 C81 #12 C71 #11 C121 37 37 37 37 0 -1.250 0.003 0.000 7.000 0.000 C91 C101 #14 C111 #15 C121 37 37 37 37 0 -0.168 0.000 0.000 7.000 0.000 C91 C101 #14 C111 #15 H111 37 37 37 5 0 179.894 0.000 0.000 7.000 0.000 C101 C91 #13 C81 #12 H81 37 37 37 5 0 -179.806 0.000 0.000 7.000 0.000 C101 C111 #15 C121 #16 H121 37 37 37 5 0 179.809 0.000 0.000 7.000 0.000 C111 C101 #14 C91 #13 H91 37 37 37 5 0 -179.903 0.000 0.000 7.000 0.000 C121 C71 #11 C81 #12 H81 37 37 37 5 0 179.100 0.002 0.000 7.000 0.000 C121 C111 #15 C101 #14 H101 37 37 37 5 0 179.840 0.000 0.000 7.000 0.000 H21 C21 #6 C31 #7 H31 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 H51 C51 #9 C61 #10 H61 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H81 C81 #12 C91 #13 H91 5 37 37 5 0 0.271 0.000 0.000 7.000 0.000 H91 C91 #13 C101 #14 H101 5 37 37 5 0 0.090 0.000 0.000 7.000 0.000 H101 C101 #14 C111 #15 H111 5 37 37 5 0 -0.099 0.000 0.000 7.000 0.000 H111 C111 #15 C121 #16 H121 5 37 37 5 0 -0.252 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.6505 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 38.480 35.075 63.206 -28.131 -0.192 3.597 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N21 #4 N11 #3 4.286 -0.053 0.017 -0.070 37.962 3.840 0.072 C21 #6 O21 #2 4.167 -0.059 0.033 -0.091 3.016 3.955 0.064 C21 #6 N21 #4 3.761 -0.050 0.163 -0.213 -3.432 4.035 0.067 C31 #7 O11 #1 3.581 -0.023 0.223 -0.246 7.717 3.955 0.064 C31 #7 O21 #2 2.771 2.251 3.530 -1.279 8.381 3.955 0.064 C31 #7 N31 #5 3.603 -0.013 0.256 -0.269 3.948 4.015 0.066 C41 #8 O11 #1 4.077 -0.062 0.044 -0.105 1.690 3.955 0.064 C41 #8 N11 #3 2.811 2.501 3.887 -1.386 -1.392 4.035 0.067 C51 #9 O11 #1 3.583 -0.024 0.222 -0.245 7.713 3.955 0.064 C51 #9 O21 #2 3.645 -0.040 0.180 -0.219 6.400 3.955 0.064 C51 #9 N31 #5 2.759 2.856 4.349 -1.494 5.134 4.015 0.066 C51 #9 C21 #6 2.776 4.219 6.149 -1.931 0.800 4.193 0.068 C61 #10 N21 #4 3.776 -0.052 0.155 -0.207 -3.418 4.035 0.067 C61 #10 N31 #5 4.154 -0.063 0.043 -0.106 1.845 4.015 0.066 C61 #10 C31 #7 2.772 4.286 6.237 -1.951 0.801 4.193 0.068 C71 #11 O21 #2 2.678 3.220 4.812 -1.591 -10.345 3.955 0.064 C71 #11 C31 #7 4.773 -0.045 0.012 -0.058 -1.849 4.193 0.068 C71 #11 C41 #8 3.635 0.051 0.394 -0.344 -0.339 4.193 0.068 C71 #11 C51 #9 4.161 -0.068 0.075 -0.142 -2.117 4.193 0.068 C81 #12 O21 #2 3.360 0.102 0.473 -0.371 9.245 3.955 0.064 C81 #12 N21 #4 3.181 0.511 1.140 -0.629 -10.038 4.035 0.067 C81 #12 C41 #8 4.489 -0.059 0.028 -0.087 0.307 4.193 0.068 C91 #13 O21 #2 4.402 -0.048 0.016 -0.064 7.082 3.955 0.064 C91 #13 N21 #4 4.440 -0.052 0.019 -0.072 -9.630 4.035 0.067 C91 #13 N31 #5 3.709 -0.043 0.179 -0.223 3.836 4.015 0.066 C101 #14 N31 #5 4.204 -0.062 0.037 -0.098 4.519 4.015 0.066 C101 #14 C71 #11 2.801 3.869 5.693 -1.824 -2.345 4.193 0.068 C111 #15 O21 #2 4.402 -0.048 0.016 -0.064 7.082 3.955 0.064 C111 #15 N21 #4 4.440 -0.052 0.019 -0.072 -9.630 4.035 0.067 C111 #15 N31 #5 3.709 -0.043 0.179 -0.223 3.836 4.015 0.066 C111 #15 C81 #12 2.789 4.046 5.924 -1.878 1.974 4.193 0.068 C121 #16 O21 #2 3.361 0.102 0.473 -0.371 9.245 3.955 0.064 C121 #16 N21 #4 3.181 0.511 1.140 -0.629 -10.037 4.035 0.067 C121 #16 C41 #8 4.489 -0.059 0.028 -0.087 0.307 4.193 0.068 C121 #16 C91 #13 2.789 4.047 5.925 -1.878 1.974 4.193 0.068 H21 #17 O11 #1 2.465 0.730 1.248 -0.519 -11.139 3.368 0.034 H21 #17 C41 #8 3.426 -0.008 0.087 -0.095 -0.301 3.793 0.025 H21 #17 C51 #9 3.852 -0.024 0.020 -0.044 -1.915 3.793 0.025 H21 #17 C61 #10 3.314 0.012 0.130 -0.118 -0.672 3.793 0.025 H31 #18 O21 #2 2.466 0.728 1.247 -0.518 -12.534 3.368 0.034 H31 #18 N11 #3 3.400 -0.029 0.048 -0.077 6.182 3.526 0.030 H31 #18 N21 #4 2.708 0.343 0.681 -0.337 11.758 3.526 0.030 H31 #18 C51 #9 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H31 #18 C61 #10 3.860 -0.024 0.020 -0.044 -0.771 3.793 0.025 H31 #18 H21 #17 2.548 0.025 0.142 -0.117 2.157 2.970 0.022 H51 #19 N11 #3 3.399 -0.029 0.049 -0.077 6.185 3.526 0.030 H51 #19 N21 #4 2.760 0.258 0.556 -0.298 11.539 3.526 0.030 H51 #19 N31 #5 2.487 0.903 1.459 -0.556 -7.580 3.489 0.031 H51 #19 C21 #6 3.863 -0.024 0.019 -0.044 -0.770 3.793 0.025 H51 #19 C31 #7 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025 H51 #19 C71 #11 3.798 -0.025 0.024 -0.049 2.317 3.793 0.025 H61 #20 O11 #1 2.461 0.747 1.272 -0.525 -11.160 3.368 0.034 H61 #20 C21 #6 3.313 0.012 0.131 -0.119 -0.672 3.793 0.025 H61 #20 C31 #7 3.848 -0.024 0.020 -0.045 -1.917 3.793 0.025 H61 #20 C41 #8 3.425 -0.008 0.088 -0.096 -0.301 3.793 0.025 H61 #20 H51 #19 2.540 0.028 0.147 -0.119 2.163 2.970 0.022 H81 #21 O21 #2 3.524 -0.032 0.019 -0.051 -8.821 3.368 0.034 H81 #21 N21 #4 3.264 -0.020 0.080 -0.101 13.047 3.526 0.030 H81 #21 N31 #5 2.666 0.376 0.732 -0.356 -5.309 3.489 0.031 H81 #21 C101 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H81 #21 C111 #15 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H81 #21 C121 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H91 #22 C71 #11 3.410 -0.006 0.093 -0.098 1.933 3.793 0.025 H91 #22 C111 #15 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H91 #22 C121 #16 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H91 #22 H81 #21 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 H101 #23 C71 #11 3.889 -0.024 0.018 -0.042 2.264 3.793 0.025 H101 #23 C81 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H101 #23 C121 #16 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H101 #23 H91 #22 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H111 #24 C71 #11 3.410 -0.006 0.093 -0.098 1.933 3.793 0.025 H111 #24 C81 #12 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H111 #24 C91 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H111 #24 H101 #23 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H121 #25 O21 #2 3.524 -0.032 0.019 -0.051 -8.821 3.368 0.034 H121 #25 N21 #4 3.264 -0.020 0.080 -0.101 13.047 3.526 0.030 H121 #25 N31 #5 2.666 0.376 0.732 -0.356 -5.309 3.489 0.031 H121 #25 C81 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H121 #25 C91 #13 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H121 #25 C101 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H121 #25 H111 #24 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS((METHYLTHIO)-CARBONYL)-TRISULFANE (AT -10 DEG.C) 981051408 New Structure Name/Conformational Index: COVHUQ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C3 #2 C=OS O3 #3 O=C S2 #4 S S4 #5 S S5 #6 S H11 #7 HC H12 #8 HC H13 #9 HC S4B #10 S C3B #11 C=OS O3B #12 O=C S2B #13 S C1B #14 CR H11B #15 HC H12B #16 HC H13B #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C3 #2 3 O3 #3 7 S2 #4 15 S4 #5 15 S5 #6 15 H11 #7 5 H12 #8 5 H13 #9 5 S4B #10 15 C3B #11 3 O3B #12 7 S2B #13 15 C1B #14 1 H11B #15 5 H12B #16 5 H13B #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C3 #2 0.000 O3 #3 0.000 S2 #4 0.000 S4 #5 0.000 S5 #6 0.000 H11 #7 0.000 H12 #8 0.000 H13 #9 0.000 S4B #10 0.000 C3B #11 0.000 O3B #12 0.000 S2B #13 0.000 C1B #14 0.000 H11B #15 0.000 H12B #16 0.000 H13B #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.230 C3 #2 0.852 O3 #3 -0.570 S2 #4 -0.371 S4 #5 -0.141 S5 #6 0.000 H11 #7 0.000 H12 #8 0.000 H13 #9 0.000 S4B #10 -0.141 C3B #11 0.852 O3B #12 -0.570 S2B #13 -0.371 C1B #14 0.230 H11B #15 0.000 H12B #16 0.000 H13B #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -34.84356 Bond Stretching 0.12313 Angle Bending 1.25462 Out-of-Plane Bending 0.00180 Stretch-Bend -0.02478 Bond Torsion Rotatable Bonds -16.91020 Ring Bonds 0.00000 Total Torsion -16.91020 Nonbonded vdW Repulsion 13.67309 vdW Attraction -9.63805 Net vdW 4.03504 Electrostatic -23.32317 RMS gradient = 3.65E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 S2 #4 1 15 0 1.805 1.805 0.000 0.000 2.893 C1 #1 H11 #7 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #1 H12 #8 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #1 H13 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #2 O3 #3 3 7 0 1.223 1.222 0.001 0.001 12.950 C3 #2 S2 #4 3 15 0 1.758 1.748 0.010 0.026 3.536 C3 #2 S4 #5 3 15 0 1.759 1.748 0.011 0.031 3.536 S4 #5 S5 #6 15 15 0 2.054 2.050 0.004 0.004 2.531 S5 #6 S4B #10 15 15 0 2.054 2.050 0.004 0.004 2.531 S4B #10 C3B #11 15 3 0 1.759 1.748 0.011 0.030 3.536 C3B #11 O3B #12 3 7 0 1.223 1.222 0.001 0.001 12.950 C3B #11 S2B #13 3 15 0 1.758 1.748 0.010 0.026 3.536 S2B #13 C1B #14 15 1 0 1.805 1.805 0.000 0.000 2.893 C1B #14 H11B #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C1B #14 H12B #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C1B #14 H13B #17 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.1231 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 C1 #1 H11 15 1 5 0 109.187 109.609 -0.422 0.002 0.576 S2 C1 #1 H12 15 1 5 0 110.658 109.609 1.049 0.014 0.576 S2 C1 #1 H13 15 1 5 0 110.662 109.609 1.053 0.014 0.576 H11 C1 #1 H12 5 1 5 0 108.382 108.836 -0.454 0.002 0.516 H11 C1 #1 H13 5 1 5 0 108.374 108.836 -0.462 0.002 0.516 H12 C1 #1 H13 5 1 5 0 109.515 108.836 0.679 0.005 0.516 O3 C3 #2 S2 7 3 15 0 122.493 123.313 -0.820 0.016 1.101 O3 C3 #2 S4 7 3 15 0 124.139 123.313 0.826 0.016 1.101 S2 C3 #2 S4 15 3 15 0 113.367 115.620 -2.253 0.125 1.109 C1 S2 #4 C3 1 15 3 0 99.236 97.326 1.910 0.105 1.325 C3 S4 #5 S5 3 15 15 0 102.684 99.399 3.285 0.324 1.403 S4 S5 #6 S4B 15 15 15 0 105.079 104.893 0.186 0.001 1.413 S5 S4B #10 C3B 15 15 3 0 102.684 99.399 3.285 0.324 1.403 S4B C3B #11 O3B 15 3 7 0 124.140 123.313 0.827 0.016 1.101 S4B C3B #11 S2B 15 3 15 0 113.369 115.620 -2.251 0.125 1.109 O3B C3B #11 S2B 7 3 15 0 122.490 123.313 -0.823 0.016 1.101 C3B S2B #13 C1B 3 15 1 0 99.239 97.326 1.913 0.105 1.325 S2B C1B #14 H11B 15 1 5 0 109.191 109.609 -0.418 0.002 0.576 S2B C1B #14 H12B 15 1 5 0 110.652 109.609 1.043 0.014 0.576 S2B C1B #14 H13B 15 1 5 0 110.658 109.609 1.049 0.014 0.576 H11B C1B #14 H12B 5 1 5 0 108.380 108.836 -0.456 0.002 0.516 H11B C1B #14 H13B 5 1 5 0 108.379 108.836 -0.457 0.002 0.516 H12B C1B #14 H13B 5 1 5 0 109.518 108.836 0.682 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 1.2546 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 C1 #1 H11 15 1 5 0 109.187 -0.422 0.000 0.000 0.255 H11 C1 #1 S2 5 1 15 0 109.187 -0.422 0.000 0.000 0.018 S2 C1 #1 H12 15 1 5 0 110.658 1.049 0.000 0.000 0.255 H12 C1 #1 S2 5 1 15 0 110.658 1.049 0.000 0.000 0.018 S2 C1 #1 H13 15 1 5 0 110.662 1.053 0.000 0.000 0.255 H13 C1 #1 S2 5 1 15 0 110.662 1.053 0.000 0.000 0.018 H11 C1 #1 H12 5 1 5 0 108.382 -0.454 0.000 0.000 0.115 H12 C1 #1 H11 5 1 5 0 108.382 -0.454 0.000 0.000 0.115 H11 C1 #1 H13 5 1 5 0 108.374 -0.462 0.000 0.000 0.115 H13 C1 #1 H11 5 1 5 0 108.374 -0.462 0.000 0.000 0.115 H12 C1 #1 H13 5 1 5 0 109.515 0.679 0.000 0.000 0.115 H13 C1 #1 H12 5 1 5 0 109.515 0.679 0.000 0.000 0.115 O3 C3 #2 S2 7 3 15 0 122.493 -0.820 0.001 -0.001 0.300 S2 C3 #2 O3 15 3 7 0 122.493 -0.820 0.010 -0.011 0.500 O3 C3 #2 S4 7 3 15 0 124.139 0.826 0.001 0.001 0.300 S4 C3 #2 O3 15 3 7 0 124.139 0.826 0.011 0.012 0.500 S2 C3 #2 S4 15 3 15 0 113.367 -2.253 0.010 -0.029 0.500 S4 C3 #2 S2 15 3 15 0 113.367 -2.253 0.011 -0.031 0.500 C1 S2 #4 C3 1 15 3 0 99.236 1.910 0.000 0.000 0.300 C3 S2 #4 C1 3 15 1 0 99.236 1.910 0.010 0.015 0.300 C3 S4 #5 S5 3 15 15 0 102.684 3.285 0.011 0.023 0.250 S5 S4 #5 C3 15 15 3 0 102.684 3.285 0.004 0.009 0.250 S4 S5 #6 S4B 15 15 15 0 105.079 0.186 0.004 0.001 0.250 S4B S5 #6 S4 15 15 15 0 105.079 0.186 0.004 0.001 0.250 S5 S4B #10 C3B 15 15 3 0 102.684 3.285 0.004 0.009 0.250 C3B S4B #10 S5 3 15 15 0 102.684 3.285 0.011 0.023 0.250 S4B C3B #11 O3B 15 3 7 0 124.140 0.827 0.011 0.011 0.500 O3B C3B #11 S4B 7 3 15 0 124.140 0.827 0.001 0.001 0.300 S4B C3B #11 S2B 15 3 15 0 113.369 -2.251 0.011 -0.031 0.500 S2B C3B #11 S4B 15 3 15 0 113.369 -2.251 0.010 -0.029 0.500 O3B C3B #11 S2B 7 3 15 0 122.490 -0.823 0.001 -0.001 0.300 S2B C3B #11 O3B 15 3 7 0 122.490 -0.823 0.010 -0.011 0.500 C3B S2B #13 C1B 3 15 1 0 99.239 1.913 0.010 0.015 0.300 C1B S2B #13 C3B 1 15 3 0 99.239 1.913 0.000 0.000 0.300 S2B C1B #14 H11B 15 1 5 0 109.191 -0.418 0.000 0.000 0.255 H11B C1B #14 S2B 5 1 15 0 109.191 -0.418 0.000 0.000 0.018 S2B C1B #14 H12B 15 1 5 0 110.652 1.043 0.000 0.000 0.255 H12B C1B #14 S2B 5 1 15 0 110.652 1.043 0.001 0.000 0.018 S2B C1B #14 H13B 15 1 5 0 110.658 1.049 0.000 0.000 0.255 H13B C1B #14 S2B 5 1 15 0 110.658 1.049 0.000 0.000 0.018 H11B C1B #14 H12B 5 1 5 0 108.380 -0.456 0.000 0.000 0.115 H12B C1B #14 H11B 5 1 5 0 108.380 -0.456 0.001 0.000 0.115 H11B C1B #14 H13B 5 1 5 0 108.379 -0.457 0.000 0.000 0.115 H13B C1B #14 H11B 5 1 5 0 108.379 -0.457 0.000 0.000 0.115 H12B C1B #14 H13B 5 1 5 0 109.518 0.682 0.001 0.000 0.115 H13B C1B #14 H12B 5 1 5 0 109.518 0.682 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0248 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 C3 S2 S4 #5 7 3 15 15 -0.332 0.000 0.130 O3 C3 S4 S2 #4 7 3 15 15 0.339 0.000 0.130 S2 C3 S4 O3 #3 15 3 15 7 -0.305 0.000 0.130 S4B C3B O3B S2B #13 15 3 7 15 -0.336 0.000 0.130 S4B C3B S2B O3B #12 15 3 15 7 0.303 0.000 0.130 O3B C3B S2B S4B #10 7 3 15 15 -0.330 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0018 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 S2 #4 C3 #2 O3 1 15 3 7 0 -0.203 0.000 0.000 1.423 0.000 C1 S2 #4 C3 #2 S4 1 15 3 15 0 -179.841 0.000 0.000 1.423 0.000 C3 S2 #4 C1 #1 H11 3 15 1 5 0 -179.960 0.000 0.000 0.000 0.400 C3 S2 #4 C1 #1 H12 3 15 1 5 0 -60.748 0.000 0.000 0.000 0.400 C3 S2 #4 C1 #1 H13 3 15 1 5 0 60.835 0.000 0.000 0.000 0.400 C3 S4 #5 S5 #6 S4B 3 15 15 15 0 85.761 -8.616 -1.400 -8.300 1.000 O3 C3 #2 S4 #5 S5 7 3 15 15 0 13.942 0.083 0.000 1.423 0.000 S2 C3 #2 S4 #5 S5 15 3 15 15 0 -166.427 0.078 0.000 1.423 0.000 S4 S5 #6 S4B #10 C3B 15 15 15 3 0 85.768 -8.616 -1.400 -8.300 1.000 S5 S4B #10 C3B #11 O3B 15 15 3 7 0 13.936 0.083 0.000 1.423 0.000 S5 S4B #10 C3B #11 S2B 15 15 3 15 0 -166.430 0.078 0.000 1.423 0.000 S4B C3B #11 S2B #13 C1B 15 3 15 1 0 -179.843 0.000 0.000 1.423 0.000 C3B S2B #13 C1B #14 H11B 3 15 1 5 0 -179.954 0.000 0.000 0.000 0.400 C3B S2B #13 C1B #14 H12B 3 15 1 5 0 -60.745 0.000 0.000 0.000 0.400 C3B S2B #13 C1B #14 H13B 3 15 1 5 0 60.834 0.000 0.000 0.000 0.400 O3B C3B #11 S2B #13 C1B 7 3 15 1 0 -0.202 0.000 0.000 1.423 0.000 TOTAL TORSION STRAIN ENERGY = -16.9102 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -36.198 4.035 13.673 -9.638 -23.323 -16.910 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 C1 #1 2.807 1.052 1.915 -0.864 -11.429 3.747 0.067 S4 #5 C1 #1 4.367 -0.119 0.073 -0.192 -1.828 4.180 0.128 S5 #6 O3 #3 3.081 1.398 2.700 -1.302 0.000 4.040 0.113 S5 #6 S2 #4 4.622 -0.241 0.130 -0.371 0.000 4.369 0.268 H11 #7 C3 #2 3.694 -0.027 0.022 -0.049 0.000 3.633 0.027 H12 #8 C3 #2 2.905 0.165 0.399 -0.234 0.000 3.633 0.027 H12 #8 O3 #3 2.727 0.101 0.341 -0.240 0.000 3.280 0.036 H13 #9 C3 #2 2.906 0.164 0.398 -0.234 0.000 3.633 0.027 H13 #9 O3 #3 2.726 0.102 0.342 -0.241 0.000 3.280 0.036 S4B #10 C3 #2 3.902 -0.093 0.324 -0.417 -7.570 4.198 0.129 S4B #10 O3 #3 3.958 -0.111 0.146 -0.258 6.660 4.040 0.113 S4B #10 S2 #4 5.282 -0.132 0.022 -0.154 3.258 4.369 0.268 C3B #11 S4 #5 3.902 -0.093 0.324 -0.417 -7.570 4.198 0.129 O3B #12 S4 #5 3.958 -0.111 0.146 -0.258 6.659 4.040 0.113 O3B #12 S5 #6 3.081 1.398 2.700 -1.302 0.000 4.040 0.113 S2B #13 S4 #5 5.282 -0.132 0.022 -0.154 3.258 4.369 0.268 S2B #13 S5 #6 4.622 -0.241 0.130 -0.371 0.000 4.369 0.268 C1B #14 S4B #10 4.367 -0.119 0.073 -0.192 -1.828 4.180 0.128 C1B #14 O3B #12 2.807 1.052 1.915 -0.863 -11.428 3.747 0.067 H11B #15 C3B #11 3.694 -0.027 0.022 -0.049 0.000 3.633 0.027 H12B #16 C3B #11 2.905 0.165 0.399 -0.234 0.000 3.633 0.027 H12B #16 O3B #12 2.727 0.101 0.341 -0.240 0.000 3.280 0.036 H13B #17 C3B #11 2.906 0.164 0.398 -0.234 0.000 3.633 0.027 H13B #17 O3B #12 2.726 0.102 0.342 -0.241 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N'-DI-T-BUTYLETHANE-DI-IMINE (AT 98 DEG.K) 981051408 New Structure Name/Conformational Index: COVMAB ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N2 #1 N=C C1 #2 C=N C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR H11 #7 HC H41 #8 HC H42 #9 HC H43 #10 HC H51 #11 HC H52 #12 HC H53 #13 HC H61 #14 HC H62 #15 HC H63 #16 HC C1B #17 C=N N2B #18 N=C H11B #19 HC C3B #20 CR C4B #21 CR C5B #22 CR C6B #23 CR H41B #24 HC H42B #25 HC H43B #26 HC H51B #27 HC H52B #28 HC H53B #29 HC H61B #30 HC H62B #31 HC H63B #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N2 #1 9 C1 #2 3 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 H11 #7 5 H41 #8 5 H42 #9 5 H43 #10 5 H51 #11 5 H52 #12 5 H53 #13 5 H61 #14 5 H62 #15 5 H63 #16 5 C1B #17 3 N2B #18 9 H11B #19 5 C3B #20 1 C4B #21 1 C5B #22 1 C6B #23 1 H41B #24 5 H42B #25 5 H43B #26 5 H51B #27 5 H52B #28 5 H53B #29 5 H61B #30 5 H62B #31 5 H63B #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N2 #1 0.000 C1 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 H11 #7 0.000 H41 #8 0.000 H42 #9 0.000 H43 #10 0.000 H51 #11 0.000 H52 #12 0.000 H53 #13 0.000 H61 #14 0.000 H62 #15 0.000 H63 #16 0.000 C1B #17 0.000 N2B #18 0.000 H11B #19 0.000 C3B #20 0.000 C4B #21 0.000 C5B #22 0.000 C6B #23 0.000 H41B #24 0.000 H42B #25 0.000 H43B #26 0.000 H51B #27 0.000 H52B #28 0.000 H53B #29 0.000 H61B #30 0.000 H62B #31 0.000 H63B #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N2 #1 -0.696 C1 #2 0.390 C3 #3 0.246 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 H11 #7 0.060 H41 #8 0.000 H42 #9 0.000 H43 #10 0.000 H51 #11 0.000 H52 #12 0.000 H53 #13 0.000 H61 #14 0.000 H62 #15 0.000 H63 #16 0.000 C1B #17 0.390 N2B #18 -0.696 H11B #19 0.060 C3B #20 0.246 C4B #21 0.000 C5B #22 0.000 C6B #23 0.000 H41B #24 0.000 H42B #25 0.000 H43B #26 0.000 H51B #27 0.000 H52B #28 0.000 H53B #29 0.000 H61B #30 0.000 H62B #31 0.000 H63B #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 54.88680 Bond Stretching 1.59302 Angle Bending 7.93579 Out-of-Plane Bending 0.00000 Stretch-Bend 0.27350 Bond Torsion Rotatable Bonds 3.42977 Ring Bonds 0.00000 Total Torsion 3.42977 Nonbonded vdW Repulsion 44.23420 vdW Attraction -25.91290 Net vdW 18.32130 Electrostatic 23.33342 RMS gradient = 2.90E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N2 #1 C1 #2 9 3 0 1.283 1.290 -0.007 0.040 10.077 N2 #1 C3 #3 9 1 0 1.475 1.458 0.017 0.097 4.763 C1 #2 H11 #7 3 5 0 1.102 1.101 0.001 0.000 4.650 C1 #2 C1B #17 3 3 1 1.494 1.489 0.005 0.007 4.418 C3 #3 C4 #4 1 1 0 1.534 1.508 0.026 0.191 4.258 C3 #3 C5 #5 1 1 0 1.534 1.508 0.026 0.191 4.258 C3 #3 C6 #6 1 1 0 1.537 1.508 0.029 0.249 4.258 C4 #4 H41 #8 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #4 H42 #9 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #4 H43 #10 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #5 H51 #11 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #5 H52 #12 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #5 H53 #13 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #6 H61 #14 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #6 H62 #15 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #6 H63 #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C1B #17 N2B #18 3 9 0 1.283 1.290 -0.007 0.041 10.077 C1B #17 H11B #19 3 5 0 1.102 1.101 0.001 0.000 4.650 N2B #18 C3B #20 9 1 0 1.475 1.458 0.017 0.097 4.763 C3B #20 C4B #21 1 1 0 1.534 1.508 0.026 0.191 4.258 C3B #20 C5B #22 1 1 0 1.534 1.508 0.026 0.191 4.258 C3B #20 C6B #23 1 1 0 1.537 1.508 0.029 0.249 4.258 C4B #21 H41B #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C4B #21 H42B #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C4B #21 H43B #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C5B #22 H51B #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C5B #22 H52B #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C5B #22 H53B #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C6B #23 H61B #30 1 5 0 1.096 1.093 0.003 0.002 4.766 C6B #23 H62B #31 1 5 0 1.096 1.093 0.003 0.004 4.766 C6B #23 H63B #32 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 1.5930 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N2 #1 C3 3 9 1 0 117.960 106.409 11.551 2.361 0.878 N2 C1 #2 H11 9 3 5 0 126.120 119.491 6.629 0.572 0.623 N2 C1 #2 C1B 9 3 3 1 118.628 115.704 2.924 0.193 1.050 H11 C1 #2 C1B 5 3 3 1 115.253 113.762 1.491 0.045 0.943 N2 C3 #3 C4 9 1 1 0 110.837 108.194 2.643 0.171 1.136 N2 C3 #3 C5 9 1 1 0 110.841 108.194 2.647 0.171 1.136 N2 C3 #3 C6 9 1 1 0 105.981 108.194 -2.213 0.124 1.136 C4 C3 #3 C5 1 1 1 0 111.334 109.608 1.726 0.055 0.851 C4 C3 #3 C6 1 1 1 0 108.832 109.608 -0.776 0.011 0.851 C5 C3 #3 C6 1 1 1 0 108.833 109.608 -0.775 0.011 0.851 C3 C4 #4 H41 1 1 5 0 111.868 110.549 1.319 0.024 0.636 C3 C4 #4 H42 1 1 5 0 111.073 110.549 0.524 0.004 0.636 C3 C4 #4 H43 1 1 5 0 111.074 110.549 0.525 0.004 0.636 H41 C4 #4 H42 5 1 5 0 107.328 108.836 -1.508 0.026 0.516 H41 C4 #4 H43 5 1 5 0 107.340 108.836 -1.496 0.026 0.516 H42 C4 #4 H43 5 1 5 0 107.958 108.836 -0.878 0.009 0.516 C3 C5 #5 H51 1 1 5 0 111.075 110.549 0.526 0.004 0.636 C3 C5 #5 H52 1 1 5 0 111.863 110.549 1.314 0.024 0.636 C3 C5 #5 H53 1 1 5 0 111.073 110.549 0.524 0.004 0.636 H51 C5 #5 H52 5 1 5 0 107.343 108.836 -1.493 0.025 0.516 H51 C5 #5 H53 5 1 5 0 107.959 108.836 -0.877 0.009 0.516 H52 C5 #5 H53 5 1 5 0 107.327 108.836 -1.509 0.026 0.516 C3 C6 #6 H61 1 1 5 0 111.421 110.549 0.872 0.011 0.636 C3 C6 #6 H62 1 1 5 0 111.093 110.549 0.544 0.004 0.636 C3 C6 #6 H63 1 1 5 0 111.096 110.549 0.547 0.004 0.636 H61 C6 #6 H62 5 1 5 0 107.942 108.836 -0.894 0.009 0.516 H61 C6 #6 H63 5 1 5 0 107.948 108.836 -0.888 0.009 0.516 H62 C6 #6 H63 5 1 5 0 107.161 108.836 -1.675 0.032 0.516 C1 C1B #17 N2B 3 3 9 1 118.627 115.704 2.923 0.193 1.050 C1 C1B #17 H11B 3 3 5 1 115.253 113.762 1.491 0.045 0.943 N2B C1B #17 H11B 9 3 5 0 126.120 119.491 6.629 0.572 0.623 C1B N2B #18 C3B 3 9 1 0 117.961 106.409 11.552 2.362 0.878 N2B C3B #20 C4B 9 1 1 0 110.839 108.194 2.645 0.171 1.136 N2B C3B #20 C5B 9 1 1 0 110.838 108.194 2.644 0.171 1.136 N2B C3B #20 C6B 9 1 1 0 105.982 108.194 -2.212 0.124 1.136 C4B C3B #20 C5B 1 1 1 0 111.334 109.608 1.726 0.055 0.851 C4B C3B #20 C6B 1 1 1 0 108.835 109.608 -0.773 0.011 0.851 C5B C3B #20 C6B 1 1 1 0 108.831 109.608 -0.777 0.011 0.851 C3B C4B #21 H41B 1 1 5 0 111.863 110.549 1.314 0.024 0.636 C3B C4B #21 H42B 1 1 5 0 111.073 110.549 0.524 0.004 0.636 C3B C4B #21 H43B 1 1 5 0 111.074 110.549 0.525 0.004 0.636 H41B C4B #21 H42B 5 1 5 0 107.329 108.836 -1.507 0.026 0.516 H41B C4B #21 H43B 5 1 5 0 107.343 108.836 -1.493 0.025 0.516 H42B C4B #21 H43B 5 1 5 0 107.958 108.836 -0.878 0.009 0.516 C3B C5B #22 H51B 1 1 5 0 111.075 110.549 0.526 0.004 0.636 C3B C5B #22 H52B 1 1 5 0 111.863 110.549 1.314 0.024 0.636 C3B C5B #22 H53B 1 1 5 0 111.078 110.549 0.529 0.004 0.636 H51B C5B #22 H52B 5 1 5 0 107.343 108.836 -1.493 0.025 0.516 H51B C5B #22 H53B 5 1 5 0 107.956 108.836 -0.880 0.009 0.516 H52B C5B #22 H53B 5 1 5 0 107.325 108.836 -1.511 0.026 0.516 C3B C6B #23 H61B 1 1 5 0 111.422 110.549 0.873 0.011 0.636 C3B C6B #23 H62B 1 1 5 0 111.100 110.549 0.551 0.004 0.636 C3B C6B #23 H63B 1 1 5 0 111.096 110.549 0.547 0.004 0.636 H61B C6B #23 H62B 5 1 5 0 107.942 108.836 -0.894 0.009 0.516 H61B C6B #23 H63B 5 1 5 0 107.940 108.836 -0.896 0.009 0.516 H62B C6B #23 H63B 5 1 5 0 107.160 108.836 -1.676 0.032 0.516 TOTAL ANGLE STRAIN ENERGY = 7.9358 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N2 #1 C3 3 9 1 0 117.960 11.551 -0.007 -0.124 0.580 C3 N2 #1 C1 1 9 3 0 117.960 11.551 0.017 0.161 0.326 N2 C1 #2 H11 9 3 5 0 126.120 6.629 -0.007 -0.082 0.669 H11 C1 #2 N2 5 3 9 0 126.120 6.629 0.001 0.001 0.037 N2 C1 #2 C1B 9 3 3 1 118.628 2.924 -0.007 -0.016 0.300 C1B C1 #2 N2 3 3 9 1 118.628 2.924 0.005 0.011 0.300 H11 C1 #2 C1B 5 3 3 1 115.253 1.491 0.001 0.000 0.133 C1B C1 #2 H11 3 3 5 1 115.253 1.491 0.005 0.004 0.251 N2 C3 #3 C4 9 1 1 0 110.837 2.643 0.017 0.034 0.300 C4 C3 #3 N2 1 1 9 0 110.837 2.643 0.026 0.051 0.300 N2 C3 #3 C5 9 1 1 0 110.841 2.647 0.017 0.034 0.300 C5 C3 #3 N2 1 1 9 0 110.841 2.647 0.026 0.051 0.300 N2 C3 #3 C6 9 1 1 0 105.981 -2.213 0.017 -0.028 0.300 C6 C3 #3 N2 1 1 9 0 105.981 -2.213 0.029 -0.049 0.300 C4 C3 #3 C5 1 1 1 0 111.334 1.726 0.026 0.023 0.206 C5 C3 #3 C4 1 1 1 0 111.334 1.726 0.026 0.023 0.206 C4 C3 #3 C6 1 1 1 0 108.832 -0.776 0.026 -0.010 0.206 C6 C3 #3 C4 1 1 1 0 108.832 -0.776 0.029 -0.012 0.206 C5 C3 #3 C6 1 1 1 0 108.833 -0.775 0.026 -0.010 0.206 C6 C3 #3 C5 1 1 1 0 108.833 -0.775 0.029 -0.012 0.206 C3 C4 #4 H41 1 1 5 0 111.868 1.319 0.026 0.019 0.227 H41 C4 #4 C3 5 1 1 0 111.868 1.319 0.002 0.000 0.070 C3 C4 #4 H42 1 1 5 0 111.073 0.524 0.026 0.008 0.227 H42 C4 #4 C3 5 1 1 0 111.073 0.524 0.003 0.000 0.070 C3 C4 #4 H43 1 1 5 0 111.074 0.525 0.026 0.008 0.227 H43 C4 #4 C3 5 1 1 0 111.074 0.525 0.003 0.000 0.070 H41 C4 #4 H42 5 1 5 0 107.328 -1.508 0.002 -0.001 0.115 H42 C4 #4 H41 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115 H41 C4 #4 H43 5 1 5 0 107.340 -1.496 0.002 -0.001 0.115 H43 C4 #4 H41 5 1 5 0 107.340 -1.496 0.003 -0.001 0.115 H42 C4 #4 H43 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115 H43 C4 #4 H42 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115 C3 C5 #5 H51 1 1 5 0 111.075 0.526 0.026 0.008 0.227 H51 C5 #5 C3 5 1 1 0 111.075 0.526 0.003 0.000 0.070 C3 C5 #5 H52 1 1 5 0 111.863 1.314 0.026 0.019 0.227 H52 C5 #5 C3 5 1 1 0 111.863 1.314 0.002 0.000 0.070 C3 C5 #5 H53 1 1 5 0 111.073 0.524 0.026 0.008 0.227 H53 C5 #5 C3 5 1 1 0 111.073 0.524 0.003 0.000 0.070 H51 C5 #5 H52 5 1 5 0 107.343 -1.493 0.003 -0.001 0.115 H52 C5 #5 H51 5 1 5 0 107.343 -1.493 0.002 -0.001 0.115 H51 C5 #5 H53 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115 H53 C5 #5 H51 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115 H52 C5 #5 H53 5 1 5 0 107.327 -1.509 0.002 -0.001 0.115 H53 C5 #5 H52 5 1 5 0 107.327 -1.509 0.003 -0.001 0.115 C3 C6 #6 H61 1 1 5 0 111.421 0.872 0.029 0.015 0.227 H61 C6 #6 C3 5 1 1 0 111.421 0.872 0.003 0.000 0.070 C3 C6 #6 H62 1 1 5 0 111.093 0.544 0.029 0.009 0.227 H62 C6 #6 C3 5 1 1 0 111.093 0.544 0.003 0.000 0.070 C3 C6 #6 H63 1 1 5 0 111.096 0.547 0.029 0.009 0.227 H63 C6 #6 C3 5 1 1 0 111.096 0.547 0.003 0.000 0.070 H61 C6 #6 H62 5 1 5 0 107.942 -0.894 0.003 -0.001 0.115 H62 C6 #6 H61 5 1 5 0 107.942 -0.894 0.003 -0.001 0.115 H61 C6 #6 H63 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115 H63 C6 #6 H61 5 1 5 0 107.948 -0.888 0.003 -0.001 0.115 H62 C6 #6 H63 5 1 5 0 107.161 -1.675 0.003 -0.002 0.115 H63 C6 #6 H62 5 1 5 0 107.161 -1.675 0.003 -0.002 0.115 C1 C1B #17 N2B 3 3 9 1 118.627 2.923 0.005 0.011 0.300 N2B C1B #17 C1 9 3 3 1 118.627 2.923 -0.007 -0.016 0.300 C1 C1B #17 H11B 3 3 5 1 115.253 1.491 0.005 0.004 0.251 H11B C1B #17 C1 5 3 3 1 115.253 1.491 0.001 0.000 0.133 N2B C1B #17 H11B 9 3 5 0 126.120 6.629 -0.007 -0.083 0.669 H11B C1B #17 N2B 5 3 9 0 126.120 6.629 0.001 0.001 0.037 C1B N2B #18 C3B 3 9 1 0 117.961 11.552 -0.007 -0.125 0.580 C3B N2B #18 C1B 1 9 3 0 117.961 11.552 0.017 0.162 0.326 N2B C3B #20 C4B 9 1 1 0 110.839 2.645 0.017 0.034 0.300 C4B C3B #20 N2B 1 1 9 0 110.839 2.645 0.026 0.051 0.300 N2B C3B #20 C5B 9 1 1 0 110.838 2.644 0.017 0.034 0.300 C5B C3B #20 N2B 1 1 9 0 110.838 2.644 0.026 0.051 0.300 N2B C3B #20 C6B 9 1 1 0 105.982 -2.212 0.017 -0.029 0.300 C6B C3B #20 N2B 1 1 9 0 105.982 -2.212 0.029 -0.049 0.300 C4B C3B #20 C5B 1 1 1 0 111.334 1.726 0.026 0.023 0.206 C5B C3B #20 C4B 1 1 1 0 111.334 1.726 0.026 0.023 0.206 C4B C3B #20 C6B 1 1 1 0 108.835 -0.773 0.026 -0.010 0.206 C6B C3B #20 C4B 1 1 1 0 108.835 -0.773 0.029 -0.012 0.206 C5B C3B #20 C6B 1 1 1 0 108.831 -0.777 0.026 -0.010 0.206 C6B C3B #20 C5B 1 1 1 0 108.831 -0.777 0.029 -0.012 0.206 C3B C4B #21 H41B 1 1 5 0 111.863 1.314 0.026 0.019 0.227 H41B C4B #21 C3B 5 1 1 0 111.863 1.314 0.002 0.000 0.070 C3B C4B #21 H42B 1 1 5 0 111.073 0.524 0.026 0.008 0.227 H42B C4B #21 C3B 5 1 1 0 111.073 0.524 0.003 0.000 0.070 C3B C4B #21 H43B 1 1 5 0 111.074 0.525 0.026 0.008 0.227 H43B C4B #21 C3B 5 1 1 0 111.074 0.525 0.003 0.000 0.070 H41B C4B #21 H42B 5 1 5 0 107.329 -1.507 0.002 -0.001 0.115 H42B C4B #21 H41B 5 1 5 0 107.329 -1.507 0.003 -0.001 0.115 H41B C4B #21 H43B 5 1 5 0 107.343 -1.493 0.002 -0.001 0.115 H43B C4B #21 H41B 5 1 5 0 107.343 -1.493 0.003 -0.001 0.115 H42B C4B #21 H43B 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115 H43B C4B #21 H42B 5 1 5 0 107.958 -0.878 0.003 -0.001 0.115 C3B C5B #22 H51B 1 1 5 0 111.075 0.526 0.026 0.008 0.227 H51B C5B #22 C3B 5 1 1 0 111.075 0.526 0.003 0.000 0.070 C3B C5B #22 H52B 1 1 5 0 111.863 1.314 0.026 0.019 0.227 H52B C5B #22 C3B 5 1 1 0 111.863 1.314 0.002 0.000 0.070 C3B C5B #22 H53B 1 1 5 0 111.078 0.529 0.026 0.008 0.227 H53B C5B #22 C3B 5 1 1 0 111.078 0.529 0.003 0.000 0.070 H51B C5B #22 H52B 5 1 5 0 107.343 -1.493 0.003 -0.001 0.115 H52B C5B #22 H51B 5 1 5 0 107.343 -1.493 0.002 -0.001 0.115 H51B C5B #22 H53B 5 1 5 0 107.956 -0.880 0.003 -0.001 0.115 H53B C5B #22 H51B 5 1 5 0 107.956 -0.880 0.003 -0.001 0.115 H52B C5B #22 H53B 5 1 5 0 107.325 -1.511 0.002 -0.001 0.115 H53B C5B #22 H52B 5 1 5 0 107.325 -1.511 0.003 -0.001 0.115 C3B C6B #23 H61B 1 1 5 0 111.422 0.873 0.029 0.015 0.227 H61B C6B #23 C3B 5 1 1 0 111.422 0.873 0.003 0.000 0.070 C3B C6B #23 H62B 1 1 5 0 111.100 0.551 0.029 0.009 0.227 H62B C6B #23 C3B 5 1 1 0 111.100 0.551 0.003 0.000 0.070 C3B C6B #23 H63B 1 1 5 0 111.096 0.547 0.029 0.009 0.227 H63B C6B #23 C3B 5 1 1 0 111.096 0.547 0.003 0.000 0.070 H61B C6B #23 H62B 5 1 5 0 107.942 -0.894 0.003 -0.001 0.115 H62B C6B #23 H61B 5 1 5 0 107.942 -0.894 0.003 -0.001 0.115 H61B C6B #23 H63B 5 1 5 0 107.940 -0.896 0.003 -0.001 0.115 H63B C6B #23 H61B 5 1 5 0 107.940 -0.896 0.003 -0.001 0.115 H62B C6B #23 H63B 5 1 5 0 107.160 -1.676 0.003 -0.002 0.115 H63B C6B #23 H62B 5 1 5 0 107.160 -1.676 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2735 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C1 H11 C1B #17 9 3 5 3 0.000 0.000 0.130 N2 C1 C1B H11 #7 9 3 3 5 0.000 0.000 0.130 H11 C1 C1B N2 #1 5 3 3 9 0.000 0.000 0.130 C1 C1B N2B H11B #19 3 3 9 5 0.000 0.000 0.130 C1 C1B H11B N2B #18 3 3 5 9 0.000 0.000 0.130 N2B C1B H11B C1 #2 9 3 5 3 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N2 C1 #2 C1B #17 N2B 9 3 3 9 1 179.996 0.000 0.000 0.600 0.000 N2 C1 #2 C1B #17 H11B 9 3 3 5 1 0.003 0.000 0.000 0.600 0.000 N2 C3 #3 C4 #4 H41 9 1 1 5 0 -66.487 0.009 0.000 0.000 0.300 N2 C3 #3 C4 #4 H42 9 1 1 5 0 173.607 0.008 0.000 0.000 0.300 N2 C3 #3 C4 #4 H43 9 1 1 5 0 53.436 0.009 0.000 0.000 0.300 N2 C3 #3 C5 #5 H51 9 1 1 5 0 -53.439 0.009 0.000 0.000 0.300 N2 C3 #3 C5 #5 H52 9 1 1 5 0 66.485 0.009 0.000 0.000 0.300 N2 C3 #3 C5 #5 H53 9 1 1 5 0 -173.612 0.008 0.000 0.000 0.300 N2 C3 #3 C6 #6 H61 9 1 1 5 0 -180.000 0.000 0.000 0.000 0.300 N2 C3 #3 C6 #6 H62 9 1 1 5 0 59.603 0.000 0.000 0.000 0.300 N2 C3 #3 C6 #6 H63 9 1 1 5 0 -59.592 0.000 0.000 0.000 0.300 C1 N2 #1 C3 #3 C4 3 9 1 1 0 62.079 0.000 0.000 0.000 0.000 C1 N2 #1 C3 #3 C5 3 9 1 1 0 -62.074 0.000 0.000 0.000 0.000 C1 N2 #1 C3 #3 C6 3 9 1 1 0 -179.999 0.000 0.000 0.000 0.000 C1 C1B #17 N2B #18 C3B 3 3 9 1 0 -180.000 0.000 0.000 16.000 0.000 C3 N2 #1 C1 #2 H11 1 9 3 5 0 0.000 1.581 0.687 16.152 0.894 C3 N2 #1 C1 #2 C1B 1 9 3 3 0 179.996 0.000 0.000 16.000 0.000 C4 C3 #3 C5 #5 H51 1 1 1 5 0 -177.308 0.000 0.639 -0.630 0.264 C4 C3 #3 C5 #5 H52 1 1 1 5 0 -57.385 0.046 0.639 -0.630 0.264 C4 C3 #3 C5 #5 H53 1 1 1 5 0 62.518 -0.028 0.639 -0.630 0.264 C4 C3 #3 C6 #6 H61 1 1 1 5 0 -60.750 -0.004 0.639 -0.630 0.264 C4 C3 #3 C6 #6 H62 1 1 1 5 0 178.852 0.000 0.639 -0.630 0.264 C4 C3 #3 C6 #6 H63 1 1 1 5 0 59.658 0.012 0.639 -0.630 0.264 C5 C3 #3 C4 #4 H41 1 1 1 5 0 57.385 0.046 0.639 -0.630 0.264 C5 C3 #3 C4 #4 H42 1 1 1 5 0 -62.521 -0.028 0.639 -0.630 0.264 C5 C3 #3 C4 #4 H43 1 1 1 5 0 177.308 0.000 0.639 -0.630 0.264 C5 C3 #3 C6 #6 H61 1 1 1 5 0 60.746 -0.004 0.639 -0.630 0.264 C5 C3 #3 C6 #6 H62 1 1 1 5 0 -59.652 0.012 0.639 -0.630 0.264 C5 C3 #3 C6 #6 H63 1 1 1 5 0 -178.846 0.000 0.639 -0.630 0.264 C6 C3 #3 C4 #4 H41 1 1 1 5 0 177.342 0.000 0.639 -0.630 0.264 C6 C3 #3 C4 #4 H42 1 1 1 5 0 57.436 0.045 0.639 -0.630 0.264 C6 C3 #3 C4 #4 H43 1 1 1 5 0 -62.735 -0.031 0.639 -0.630 0.264 C6 C3 #3 C5 #5 H51 1 1 1 5 0 62.735 -0.031 0.639 -0.630 0.264 C6 C3 #3 C5 #5 H52 1 1 1 5 0 -177.341 0.000 0.639 -0.630 0.264 C6 C3 #3 C5 #5 H53 1 1 1 5 0 -57.438 0.045 0.639 -0.630 0.264 H11 C1 #2 C1B #17 N2B 5 3 3 9 1 -0.007 0.000 0.000 0.600 0.000 H11 C1 #2 C1B #17 H11B 5 3 3 5 1 180.000 0.000 0.000 0.600 0.000 C1B N2B #18 C3B #20 C4B 3 9 1 1 0 -62.073 0.000 0.000 0.000 0.000 C1B N2B #18 C3B #20 C5B 3 9 1 1 0 62.079 0.000 0.000 0.000 0.000 C1B N2B #18 C3B #20 C6B 3 9 1 1 0 -179.999 0.000 0.000 0.000 0.000 N2B C3B #20 C4B #21 H41B 9 1 1 5 0 66.484 0.009 0.000 0.000 0.300 N2B C3B #20 C4B #21 H42B 9 1 1 5 0 -173.611 0.008 0.000 0.000 0.300 N2B C3B #20 C4B #21 H43B 9 1 1 5 0 -53.440 0.009 0.000 0.000 0.300 N2B C3B #20 C5B #22 H51B 9 1 1 5 0 53.439 0.009 0.000 0.000 0.300 N2B C3B #20 C5B #22 H52B 9 1 1 5 0 -66.485 0.009 0.000 0.000 0.300 N2B C3B #20 C5B #22 H53B 9 1 1 5 0 173.613 0.008 0.000 0.000 0.300 N2B C3B #20 C6B #23 H61B 9 1 1 5 0 179.998 0.000 0.000 0.000 0.300 N2B C3B #20 C6B #23 H62B 9 1 1 5 0 -59.598 0.000 0.000 0.000 0.300 N2B C3B #20 C6B #23 H63B 9 1 1 5 0 59.600 0.000 0.000 0.000 0.300 H11B C1B #17 N2B #18 C3B 5 3 9 1 0 -0.007 1.581 0.687 16.152 0.894 C4B C3B #20 C5B #22 H51B 1 1 1 5 0 177.308 0.000 0.639 -0.630 0.264 C4B C3B #20 C5B #22 H52B 1 1 1 5 0 57.385 0.046 0.639 -0.630 0.264 C4B C3B #20 C5B #22 H53B 1 1 1 5 0 -62.518 -0.028 0.639 -0.630 0.264 C4B C3B #20 C6B #23 H61B 1 1 1 5 0 60.745 -0.004 0.639 -0.630 0.264 C4B C3B #20 C6B #23 H62B 1 1 1 5 0 -178.851 0.000 0.639 -0.630 0.264 C4B C3B #20 C6B #23 H63B 1 1 1 5 0 -59.653 0.012 0.639 -0.630 0.264 C5B C3B #20 C4B #21 H41B 1 1 1 5 0 -57.384 0.046 0.639 -0.630 0.264 C5B C3B #20 C4B #21 H42B 1 1 1 5 0 62.521 -0.028 0.639 -0.630 0.264 C5B C3B #20 C4B #21 H43B 1 1 1 5 0 -177.308 0.000 0.639 -0.630 0.264 C5B C3B #20 C6B #23 H61B 1 1 1 5 0 -60.752 -0.004 0.639 -0.630 0.264 C5B C3B #20 C6B #23 H62B 1 1 1 5 0 59.652 0.012 0.639 -0.630 0.264 C5B C3B #20 C6B #23 H63B 1 1 1 5 0 178.850 0.000 0.639 -0.630 0.264 C6B C3B #20 C4B #21 H41B 1 1 1 5 0 -177.341 0.000 0.639 -0.630 0.264 C6B C3B #20 C4B #21 H42B 1 1 1 5 0 -57.436 0.045 0.639 -0.630 0.264 C6B C3B #20 C4B #21 H43B 1 1 1 5 0 62.735 -0.031 0.639 -0.630 0.264 C6B C3B #20 C5B #22 H51B 1 1 1 5 0 -62.733 -0.031 0.639 -0.630 0.264 C6B C3B #20 C5B #22 H52B 1 1 1 5 0 177.344 0.000 0.639 -0.630 0.264 C6B C3B #20 C5B #22 H53B 1 1 1 5 0 57.441 0.045 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 3.4298 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 45.084 18.321 44.234 -25.913 23.333 3.430 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #2 2.948 1.165 2.082 -0.917 0.000 3.961 0.068 C5 #5 C1 #2 2.948 1.165 2.082 -0.917 0.000 3.961 0.068 C6 #6 C1 #2 3.615 -0.033 0.213 -0.246 0.000 3.961 0.068 H11 #7 C3 #3 2.656 0.537 0.938 -0.401 1.358 3.599 0.028 H11 #7 C4 #4 2.880 0.166 0.404 -0.238 0.000 3.599 0.028 H11 #7 C5 #5 2.880 0.166 0.404 -0.238 0.000 3.599 0.028 H41 #8 N2 #1 2.810 0.164 0.418 -0.254 0.000 3.489 0.031 H41 #8 C1 #2 2.783 0.320 0.628 -0.308 0.000 3.633 0.027 H41 #8 C5 #5 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H41 #8 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H41 #8 H11 #7 2.336 0.170 0.374 -0.205 0.000 2.970 0.022 H42 #9 N2 #1 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031 H42 #9 C5 #5 2.814 0.243 0.520 -0.277 0.000 3.599 0.028 H42 #9 C6 #6 2.727 0.381 0.720 -0.339 0.000 3.599 0.028 H43 #10 N2 #1 2.698 0.317 0.646 -0.330 0.000 3.489 0.031 H43 #10 C1 #2 3.216 0.003 0.125 -0.121 0.000 3.633 0.027 H43 #10 C5 #5 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028 H43 #10 C6 #6 2.770 0.306 0.612 -0.306 0.000 3.599 0.028 H51 #11 N2 #1 2.698 0.316 0.646 -0.330 0.000 3.489 0.031 H51 #11 C1 #2 3.216 0.003 0.125 -0.121 0.000 3.633 0.027 H51 #11 C4 #4 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028 H51 #11 C6 #6 2.770 0.305 0.611 -0.306 0.000 3.599 0.028 H52 #12 N2 #1 2.810 0.164 0.418 -0.254 0.000 3.489 0.031 H52 #12 C1 #2 2.783 0.320 0.628 -0.308 0.000 3.633 0.027 H52 #12 C4 #4 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H52 #12 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H52 #12 H11 #7 2.336 0.170 0.375 -0.205 0.000 2.970 0.022 H52 #12 H41 #8 2.589 0.012 0.118 -0.106 0.000 2.970 0.022 H53 #13 N2 #1 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031 H53 #13 C4 #4 2.814 0.243 0.520 -0.277 0.000 3.599 0.028 H53 #13 C6 #6 2.727 0.381 0.720 -0.339 0.000 3.599 0.028 H53 #13 H42 #9 2.651 -0.002 0.088 -0.090 0.000 2.970 0.022 H61 #14 N2 #1 3.382 -0.030 0.046 -0.076 0.000 3.489 0.031 H61 #14 C4 #4 2.760 0.322 0.636 -0.314 0.000 3.599 0.028 H61 #14 C5 #5 2.760 0.323 0.636 -0.314 0.000 3.599 0.028 H61 #14 H42 #9 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H61 #14 H43 #10 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022 H61 #14 H51 #11 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022 H61 #14 H53 #13 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H62 #15 N2 #1 2.656 0.396 0.761 -0.365 0.000 3.489 0.031 H62 #15 C1 #2 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027 H62 #15 C4 #4 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H62 #15 C5 #5 2.746 0.346 0.669 -0.324 0.000 3.599 0.028 H62 #15 H51 #11 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 H62 #15 H53 #13 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H63 #16 N2 #1 2.656 0.396 0.761 -0.365 0.000 3.489 0.031 H63 #16 C1 #2 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027 H63 #16 C4 #4 2.747 0.346 0.669 -0.324 0.000 3.599 0.028 H63 #16 C5 #5 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H63 #16 H42 #9 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H63 #16 H43 #10 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 C1B #17 C3 #3 3.751 -0.058 0.135 -0.193 6.287 3.961 0.068 C1B #17 C4 #4 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068 C1B #17 C5 #5 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068 N2B #18 N2 #1 3.533 -0.054 0.174 -0.228 33.670 3.789 0.072 N2B #18 H11 #7 2.582 0.577 1.015 -0.438 -3.952 3.489 0.031 H11B #19 N2 #1 2.582 0.577 1.015 -0.438 -3.952 3.489 0.031 H11B #19 H11 #7 3.146 -0.019 0.010 -0.030 0.281 2.970 0.022 C3B #20 C1 #2 3.751 -0.058 0.135 -0.193 6.286 3.961 0.068 C3B #20 H11B #19 2.656 0.537 0.938 -0.401 1.358 3.599 0.028 C4B #21 C1 #2 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068 C4B #21 C1B #17 2.948 1.165 2.082 -0.917 0.000 3.961 0.068 C4B #21 H11B #19 2.880 0.166 0.404 -0.238 0.000 3.599 0.028 C5B #22 C1 #2 4.333 -0.054 0.021 -0.075 0.000 3.961 0.068 C5B #22 C1B #17 2.948 1.165 2.082 -0.917 0.000 3.961 0.068 C5B #22 H11B #19 2.880 0.166 0.404 -0.238 0.000 3.599 0.028 C6B #23 C1B #17 3.615 -0.033 0.213 -0.246 0.000 3.961 0.068 H41B #24 C1B #17 2.783 0.320 0.629 -0.308 0.000 3.633 0.027 H41B #24 N2B #18 2.810 0.164 0.418 -0.254 0.000 3.489 0.031 H41B #24 H11B #19 2.336 0.170 0.375 -0.205 0.000 2.970 0.022 H41B #24 C5B #22 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H41B #24 C6B #23 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H42B #25 N2B #18 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031 H42B #25 C5B #22 2.814 0.243 0.520 -0.277 0.000 3.599 0.028 H42B #25 C6B #23 2.727 0.381 0.720 -0.339 0.000 3.599 0.028 H43B #26 C1B #17 3.216 0.003 0.125 -0.121 0.000 3.633 0.027 H43B #26 N2B #18 2.698 0.317 0.646 -0.330 0.000 3.489 0.031 H43B #26 C5B #22 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028 H43B #26 C6B #23 2.770 0.306 0.612 -0.306 0.000 3.599 0.028 H51B #27 C1B #17 3.216 0.003 0.125 -0.121 0.000 3.633 0.027 H51B #27 N2B #18 2.698 0.317 0.646 -0.330 0.000 3.489 0.031 H51B #27 C4B #21 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028 H51B #27 C6B #23 2.770 0.306 0.612 -0.306 0.000 3.599 0.028 H52B #28 C1B #17 2.783 0.320 0.628 -0.308 0.000 3.633 0.027 H52B #28 N2B #18 2.810 0.164 0.418 -0.254 0.000 3.489 0.031 H52B #28 H11B #19 2.336 0.170 0.375 -0.205 0.000 2.970 0.022 H52B #28 C4B #21 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H52B #28 C6B #23 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H52B #28 H41B #24 2.588 0.012 0.118 -0.106 0.000 2.970 0.022 H53B #29 N2B #18 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031 H53B #29 C4B #21 2.814 0.243 0.520 -0.277 0.000 3.599 0.028 H53B #29 C6B #23 2.727 0.381 0.720 -0.339 0.000 3.599 0.028 H53B #29 H42B #25 2.651 -0.002 0.088 -0.090 0.000 2.970 0.022 H61B #30 N2B #18 3.382 -0.030 0.046 -0.076 0.000 3.489 0.031 H61B #30 C4B #21 2.760 0.322 0.636 -0.314 0.000 3.599 0.028 H61B #30 C5B #22 2.760 0.323 0.636 -0.314 0.000 3.599 0.028 H61B #30 H42B #25 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H61B #30 H43B #26 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022 H61B #30 H51B #27 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022 H61B #30 H53B #29 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H62B #31 C1B #17 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027 H62B #31 N2B #18 2.656 0.396 0.761 -0.365 0.000 3.489 0.031 H62B #31 C4B #21 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H62B #31 C5B #22 2.746 0.346 0.669 -0.324 0.000 3.599 0.028 H62B #31 H51B #27 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 H62B #31 H53B #29 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H63B #32 C1B #17 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027 H63B #32 N2B #18 2.656 0.396 0.761 -0.365 0.000 3.489 0.031 H63B #32 C4B #21 2.747 0.346 0.669 -0.324 0.000 3.599 0.028 H63B #32 C5B #22 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H63B #32 H42B #25 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H63B #32 H43B #26 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N'-(4,6-DIMETHYL-2-PYRIMIDINYL)-SULFANILAMIDE METHANOL SOLV 981051408 New Structure Name/Conformational Index: COVXIU RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N7 #7 NC=C S8 #8 SO2N O9 #9 O2S O10 #10 O2S N11 #11 NSO2 C12 #12 CB N13 #13 NPYD C14 #14 CB C15 #15 CB C16 #16 CB N17 #17 NPYD C18 #18 CR C19 #19 CR H2 #20 HC H3 #21 HC H5 #22 HC H6 #23 HC H71 #24 HNCC H72 #25 HNCC H11 #26 HNSO H15 #27 HC H181 #28 HC H182 #29 HC H183 #30 HC H191 #31 HC H192 #32 HC H193 #33 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N7 #7 40 S8 #8 18 O9 #9 32 O10 #10 32 N11 #11 43 C12 #12 37 N13 #13 38 C14 #14 37 C15 #15 37 C16 #16 37 N17 #17 38 C18 #18 1 C19 #19 1 H2 #20 5 H3 #21 5 H5 #22 5 H6 #23 5 H71 #24 28 H72 #25 28 H11 #26 28 H15 #27 5 H181 #28 5 H182 #29 5 H183 #30 5 H191 #31 5 H192 #32 5 H193 #33 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 S8 #8 0.000 O9 #9 0.000 O10 #10 0.000 N11 #11 0.000 C12 #12 0.000 N13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 N17 #17 0.000 C18 #18 0.000 C19 #19 0.000 H2 #20 0.000 H3 #21 0.000 H5 #22 0.000 H6 #23 0.000 H71 #24 0.000 H72 #25 0.000 H11 #26 0.000 H15 #27 0.000 H181 #28 0.000 H182 #29 0.000 H183 #30 0.000 H191 #31 0.000 H192 #32 0.000 H193 #33 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009 C5 #5 -0.150 C6 #6 -0.150 N7 #7 -0.900 S8 #8 1.447 O9 #9 -0.650 O10 #10 -0.650 N11 #11 -0.757 C12 #12 0.819 N13 #13 -0.620 C14 #14 0.167 C15 #15 -0.150 C16 #16 0.167 N17 #17 -0.620 C18 #18 0.143 C19 #19 0.143 H2 #20 0.150 H3 #21 0.150 H5 #22 0.150 H6 #23 0.150 H71 #24 0.400 H72 #25 0.400 H11 #26 0.420 H15 #27 0.150 H181 #28 0.000 H182 #29 0.000 H183 #30 0.000 H191 #31 0.000 H192 #32 0.000 H193 #33 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -136.04525 Bond Stretching 2.99984 Angle Bending 5.95477 Out-of-Plane Bending 1.01539 Stretch-Bend -0.16371 Bond Torsion Rotatable Bonds 7.38528 Ring Bonds 0.93255 Total Torsion 8.31783 Nonbonded vdW Repulsion 68.20833 vdW Attraction -35.58682 Net vdW 32.62151 Electrostatic -186.79087 RMS gradient = 3.81E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.236 5.573 C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.239 5.573 C1 #1 N7 #7 37 40 0 1.400 1.398 0.002 0.002 6.168 C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.210 5.573 C2 #2 H2 #20 37 5 0 1.087 1.084 0.003 0.003 5.306 C3 #3 C4 #4 37 37 0 1.395 1.374 0.021 0.177 5.573 C3 #3 H3 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #4 C5 #5 37 37 0 1.397 1.374 0.023 0.195 5.573 C4 #4 S8 #8 37 18 0 1.776 1.770 0.006 0.008 3.281 C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.209 5.573 C5 #5 H5 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #6 H6 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 N7 #7 H71 #24 40 28 0 1.015 1.018 -0.003 0.004 6.576 N7 #7 H72 #25 40 28 0 1.015 1.018 -0.003 0.004 6.576 S8 #8 O9 #9 18 32 0 1.451 1.450 0.001 0.000 10.748 S8 #8 O10 #10 18 32 0 1.448 1.450 -0.002 0.003 10.748 S8 #8 N11 #11 18 43 0 1.659 1.710 -0.051 0.672 3.301 N11 #11 C12 #12 43 37 0 1.389 1.428 -0.039 0.573 4.764 N11 #11 H11 #26 43 28 0 1.012 1.028 -0.016 0.112 6.265 C12 #12 N13 #13 37 38 0 1.336 1.333 0.003 0.003 5.737 C12 #12 N17 #17 37 38 0 1.332 1.333 -0.001 0.000 5.737 N13 #13 C14 #14 38 37 0 1.348 1.333 0.015 0.089 5.737 C14 #14 C15 #15 37 37 0 1.383 1.374 0.009 0.032 5.573 C14 #14 C18 #18 37 1 0 1.499 1.486 0.013 0.060 4.957 C15 #15 C16 #16 37 37 0 1.382 1.374 0.008 0.028 5.573 C15 #15 H15 #27 37 5 0 1.083 1.084 -0.001 0.000 5.306 C16 #16 N17 #17 37 38 0 1.346 1.333 0.013 0.070 5.737 C16 #16 C19 #19 37 1 0 1.499 1.486 0.013 0.056 4.957 C18 #18 H181 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C18 #18 H182 #29 1 5 0 1.094 1.093 0.001 0.001 4.766 C18 #18 H183 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C19 #19 H191 #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C19 #19 H192 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 C19 #19 H193 #33 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.9998 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.887 119.977 -1.090 0.018 0.669 C2 C1 #1 N7 37 37 40 0 120.149 121.633 -1.484 0.051 1.045 C6 C1 #1 N7 37 37 40 0 120.147 121.633 -1.486 0.051 1.045 C1 C2 #2 C3 37 37 37 0 120.779 119.977 0.802 0.009 0.669 C1 C2 #2 H2 37 37 5 0 120.237 120.571 -0.334 0.001 0.563 C3 C2 #2 H2 37 37 5 0 118.984 120.571 -1.587 0.031 0.563 C2 C3 #3 C4 37 37 37 0 119.456 119.977 -0.521 0.004 0.669 C2 C3 #3 H3 37 37 5 0 119.804 120.571 -0.767 0.007 0.563 C4 C3 #3 H3 37 37 5 0 120.722 120.571 0.151 0.000 0.563 C3 C4 #4 C5 37 37 37 0 120.496 119.977 0.519 0.004 0.669 C3 C4 #4 S8 37 37 18 0 120.172 113.991 6.181 0.825 1.029 C5 C4 #4 S8 37 37 18 0 119.320 113.991 5.329 0.617 1.029 C4 C5 #5 C6 37 37 37 0 119.448 119.977 -0.529 0.004 0.669 C4 C5 #5 H5 37 37 5 0 120.667 120.571 0.096 0.000 0.563 C6 C5 #5 H5 37 37 5 0 119.881 120.571 -0.690 0.006 0.563 C1 C6 #6 C5 37 37 37 0 120.763 119.977 0.786 0.009 0.669 C1 C6 #6 H6 37 37 5 0 120.198 120.571 -0.373 0.002 0.563 C5 C6 #6 H6 37 37 5 0 119.039 120.571 -1.532 0.029 0.563 C1 N7 #7 H71 37 40 28 0 113.738 110.288 3.450 0.169 0.662 C1 N7 #7 H72 37 40 28 0 113.759 110.288 3.471 0.171 0.662 H71 N7 #7 H72 28 40 28 0 112.209 109.160 3.049 0.112 0.560 C4 S8 #8 O9 37 18 32 0 106.245 105.280 0.965 0.030 1.497 C4 S8 #8 O10 37 18 32 0 109.438 105.280 4.158 0.551 1.497 C4 S8 #8 N11 37 18 43 0 104.060 99.200 4.860 0.708 1.416 O9 S8 #8 O10 32 18 32 0 119.875 120.924 -1.049 0.038 1.569 O9 S8 #8 N11 32 18 43 0 105.844 108.548 -2.704 0.256 1.569 O10 S8 #8 N11 32 18 43 0 110.190 108.548 1.642 0.092 1.569 S8 N11 #11 C12 18 43 37 0 117.472 112.132 5.340 0.713 1.185 S8 N11 #11 H11 18 43 28 0 113.925 116.881 -2.956 0.123 0.628 C12 N11 #11 H11 37 43 28 0 113.254 113.350 -0.096 0.000 0.669 N11 C12 #12 N13 43 37 38 0 113.223 115.355 -2.132 0.118 1.165 N11 C12 #12 N17 43 37 38 0 119.114 115.355 3.759 0.351 1.165 N13 C12 #12 N17 38 37 38 0 126.566 128.938 -2.372 0.091 0.725 C12 N13 #13 C14 37 38 37 0 115.852 115.406 0.446 0.005 1.085 N13 C14 #14 C15 38 37 37 0 122.344 126.139 -3.795 0.193 0.596 N13 C14 #14 C18 38 37 1 0 117.414 118.432 -1.018 0.023 0.992 C15 C14 #14 C18 37 37 1 0 120.239 120.419 -0.180 0.001 0.803 C14 C15 #15 C16 37 37 37 0 116.681 119.977 -3.296 0.163 0.669 C14 C15 #15 H15 37 37 5 0 121.690 120.571 1.119 0.015 0.563 C16 C15 #15 H15 37 37 5 0 121.627 120.571 1.056 0.014 0.563 C15 C16 #16 N17 37 37 38 0 122.232 126.139 -3.907 0.205 0.596 C15 C16 #16 C19 37 37 1 0 120.432 120.419 0.013 0.000 0.803 N17 C16 #16 C19 38 37 1 0 117.334 118.432 -1.098 0.026 0.992 C12 N17 #17 C16 37 38 37 0 116.135 115.406 0.729 0.013 1.085 C14 C18 #18 H181 37 1 5 0 110.859 109.491 1.368 0.025 0.627 C14 C18 #18 H182 37 1 5 0 110.208 109.491 0.717 0.007 0.627 C14 C18 #18 H183 37 1 5 0 110.227 109.491 0.736 0.007 0.627 H181 C18 #18 H182 5 1 5 0 108.152 108.836 -0.684 0.005 0.516 H181 C18 #18 H183 5 1 5 0 108.121 108.836 -0.715 0.006 0.516 H182 C18 #18 H183 5 1 5 0 109.212 108.836 0.376 0.002 0.516 C16 C19 #19 H191 37 1 5 0 110.205 109.491 0.714 0.007 0.627 C16 C19 #19 H192 37 1 5 0 110.877 109.491 1.386 0.026 0.627 C16 C19 #19 H193 37 1 5 0 110.233 109.491 0.742 0.008 0.627 H191 C19 #19 H192 5 1 5 0 108.138 108.836 -0.698 0.006 0.516 H191 C19 #19 H193 5 1 5 0 109.216 108.836 0.380 0.002 0.516 H192 C19 #19 H193 5 1 5 0 108.110 108.836 -0.726 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 5.9548 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.887 -1.090 0.025 0.028 -0.411 C6 C1 #1 C2 37 37 37 0 118.887 -1.090 0.025 0.028 -0.411 C2 C1 #1 N7 37 37 40 0 120.149 -1.484 0.025 -0.040 0.429 N7 C1 #1 C2 40 37 37 0 120.149 -1.484 0.002 -0.007 0.901 C6 C1 #1 N7 37 37 40 0 120.147 -1.486 0.025 -0.040 0.429 N7 C1 #1 C6 40 37 37 0 120.147 -1.486 0.002 -0.007 0.901 C1 C2 #2 C3 37 37 37 0 120.779 0.802 0.025 -0.021 -0.411 C3 C2 #2 C1 37 37 37 0 120.779 0.802 0.023 -0.019 -0.411 C1 C2 #2 H2 37 37 5 0 120.237 -0.334 0.025 -0.005 0.250 H2 C2 #2 C1 5 37 37 0 120.237 -0.334 0.003 -0.001 0.279 C3 C2 #2 H2 37 37 5 0 118.984 -1.587 0.023 -0.023 0.250 H2 C2 #2 C3 5 37 37 0 118.984 -1.587 0.003 -0.003 0.279 C2 C3 #3 C4 37 37 37 0 119.456 -0.521 0.023 0.013 -0.411 C4 C3 #3 C2 37 37 37 0 119.456 -0.521 0.021 0.012 -0.411 C2 C3 #3 H3 37 37 5 0 119.804 -0.767 0.023 -0.011 0.250 H3 C3 #3 C2 5 37 37 0 119.804 -0.767 0.003 -0.002 0.279 C4 C3 #3 H3 37 37 5 0 120.722 0.151 0.021 0.002 0.250 H3 C3 #3 C4 5 37 37 0 120.722 0.151 0.003 0.000 0.279 C3 C4 #4 C5 37 37 37 0 120.496 0.519 0.021 -0.011 -0.411 C5 C4 #4 C3 37 37 37 0 120.496 0.519 0.023 -0.012 -0.411 C3 C4 #4 S8 37 37 18 0 120.172 6.181 0.021 0.100 0.300 S8 C4 #4 C3 18 37 37 0 120.172 6.181 0.006 0.044 0.500 C5 C4 #4 S8 37 37 18 0 119.320 5.329 0.023 0.090 0.300 S8 C4 #4 C5 18 37 37 0 119.320 5.329 0.006 0.038 0.500 C4 C5 #5 C6 37 37 37 0 119.448 -0.529 0.023 0.012 -0.411 C6 C5 #5 C4 37 37 37 0 119.448 -0.529 0.023 0.013 -0.411 C4 C5 #5 H5 37 37 5 0 120.667 0.096 0.023 0.001 0.250 H5 C5 #5 C4 5 37 37 0 120.667 0.096 0.003 0.000 0.279 C6 C5 #5 H5 37 37 5 0 119.881 -0.690 0.023 -0.010 0.250 H5 C5 #5 C6 5 37 37 0 119.881 -0.690 0.003 -0.001 0.279 C1 C6 #6 C5 37 37 37 0 120.763 0.786 0.025 -0.020 -0.411 C5 C6 #6 C1 37 37 37 0 120.763 0.786 0.023 -0.019 -0.411 C1 C6 #6 H6 37 37 5 0 120.198 -0.373 0.025 -0.006 0.250 H6 C6 #6 C1 5 37 37 0 120.198 -0.373 0.003 -0.001 0.279 C5 C6 #6 H6 37 37 5 0 119.039 -1.532 0.023 -0.022 0.250 H6 C6 #6 C5 5 37 37 0 119.039 -1.532 0.003 -0.003 0.279 C1 N7 #7 H71 37 40 28 0 113.738 3.450 0.002 0.008 0.423 H71 N7 #7 C1 28 40 37 0 113.738 3.450 -0.003 -0.004 0.186 C1 N7 #7 H72 37 40 28 0 113.759 3.471 0.002 0.008 0.423 H72 N7 #7 C1 28 40 37 0 113.759 3.471 -0.003 -0.005 0.186 H71 N7 #7 H72 28 40 28 0 112.209 3.049 -0.003 -0.002 0.094 H72 N7 #7 H71 28 40 28 0 112.209 3.049 -0.003 -0.002 0.094 C4 S8 #8 O9 37 18 32 0 106.245 0.965 0.006 0.004 0.300 O9 S8 #8 C4 32 18 37 0 106.245 0.965 0.001 0.001 0.300 C4 S8 #8 O10 37 18 32 0 109.438 4.158 0.006 0.018 0.300 O10 S8 #8 C4 32 18 37 0 109.438 4.158 -0.002 -0.007 0.300 C4 S8 #8 N11 37 18 43 0 104.060 4.860 0.006 0.021 0.300 N11 S8 #8 C4 43 18 37 0 104.060 4.860 -0.051 -0.185 0.300 O9 S8 #8 O10 32 18 32 0 119.875 -1.049 0.001 -0.001 0.404 O10 S8 #8 O9 32 18 32 0 119.875 -1.049 -0.002 0.002 0.404 O9 S8 #8 N11 32 18 43 0 105.844 -2.704 0.001 -0.002 0.384 N11 S8 #8 O9 43 18 32 0 105.844 -2.704 -0.051 0.097 0.281 O10 S8 #8 N11 32 18 43 0 110.190 1.642 -0.002 -0.003 0.384 N11 S8 #8 O10 43 18 32 0 110.190 1.642 -0.051 -0.059 0.281 S8 N11 #11 C12 18 43 37 0 117.472 5.340 -0.051 -0.339 0.500 C12 N11 #11 S8 37 43 18 0 117.472 5.340 -0.039 -0.158 0.300 S8 N11 #11 H11 18 43 28 0 113.925 -2.956 -0.051 0.131 0.350 H11 N11 #11 S8 28 43 18 0 113.925 -2.956 -0.016 0.006 0.050 C12 N11 #11 H11 37 43 28 0 113.254 -0.096 -0.039 0.003 0.300 H11 N11 #11 C12 28 43 37 0 113.254 -0.096 -0.016 0.000 0.100 N11 C12 #12 N13 43 37 38 0 113.223 -2.132 -0.039 0.063 0.300 N13 C12 #12 N11 38 37 43 0 113.223 -2.132 0.003 -0.005 0.300 N11 C12 #12 N17 43 37 38 0 119.114 3.759 -0.039 -0.111 0.300 N17 C12 #12 N11 38 37 43 0 119.114 3.759 -0.001 -0.002 0.300 N13 C12 #12 N17 38 37 38 0 126.566 -2.372 0.003 0.009 -0.516 N17 C12 #12 N13 38 37 38 0 126.566 -2.372 -0.001 -0.002 -0.516 C12 N13 #13 C14 37 38 37 0 115.852 0.446 0.003 -0.001 -0.342 C14 N13 #13 C12 37 38 37 0 115.852 0.446 0.015 -0.006 -0.342 N13 C14 #14 C15 38 37 37 0 122.344 -3.795 0.015 0.066 -0.466 C15 C14 #14 N13 37 37 38 0 122.344 -3.795 0.009 0.036 -0.424 N13 C14 #14 C18 38 37 1 0 117.414 -1.018 0.015 -0.011 0.300 C18 C14 #14 N13 1 37 38 0 117.414 -1.018 0.013 -0.010 0.300 C15 C14 #14 C18 37 37 1 0 120.239 -0.180 0.009 -0.001 0.311 C18 C14 #14 C15 1 37 37 0 120.239 -0.180 0.013 -0.003 0.485 C14 C15 #15 C16 37 37 37 0 116.681 -3.296 0.009 0.030 -0.411 C16 C15 #15 C14 37 37 37 0 116.681 -3.296 0.008 0.028 -0.411 C14 C15 #15 H15 37 37 5 0 121.690 1.119 0.009 0.006 0.250 H15 C15 #15 C14 5 37 37 0 121.690 1.119 -0.001 -0.001 0.279 C16 C15 #15 H15 37 37 5 0 121.627 1.056 0.008 0.006 0.250 H15 C15 #15 C16 5 37 37 0 121.627 1.056 -0.001 -0.001 0.279 C15 C16 #16 N17 37 37 38 0 122.232 -3.907 0.008 0.035 -0.424 N17 C16 #16 C15 38 37 37 0 122.232 -3.907 0.013 0.060 -0.466 C15 C16 #16 C19 37 37 1 0 120.432 0.013 0.008 0.000 0.311 C19 C16 #16 C15 1 37 37 0 120.432 0.013 0.013 0.000 0.485 N17 C16 #16 C19 38 37 1 0 117.334 -1.098 0.013 -0.011 0.300 C19 C16 #16 N17 1 37 38 0 117.334 -1.098 0.013 -0.010 0.300 C12 N17 #17 C16 37 38 37 0 116.135 0.729 -0.001 0.000 -0.342 C16 N17 #17 C12 37 38 37 0 116.135 0.729 0.013 -0.008 -0.342 C14 C18 #18 H181 37 1 5 0 110.859 1.368 0.013 0.013 0.287 H181 C18 #18 C14 5 1 37 0 110.859 1.368 0.002 0.000 0.074 C14 C18 #18 H182 37 1 5 0 110.208 0.717 0.013 0.007 0.287 H182 C18 #18 C14 5 1 37 0 110.208 0.717 0.001 0.000 0.074 C14 C18 #18 H183 37 1 5 0 110.227 0.736 0.013 0.007 0.287 H183 C18 #18 C14 5 1 37 0 110.227 0.736 0.001 0.000 0.074 H181 C18 #18 H182 5 1 5 0 108.152 -0.684 0.002 0.000 0.115 H182 C18 #18 H181 5 1 5 0 108.152 -0.684 0.001 0.000 0.115 H181 C18 #18 H183 5 1 5 0 108.121 -0.715 0.002 0.000 0.115 H183 C18 #18 H181 5 1 5 0 108.121 -0.715 0.001 0.000 0.115 H182 C18 #18 H183 5 1 5 0 109.212 0.376 0.001 0.000 0.115 H183 C18 #18 H182 5 1 5 0 109.212 0.376 0.001 0.000 0.115 C16 C19 #19 H191 37 1 5 0 110.205 0.714 0.013 0.007 0.287 H191 C19 #19 C16 5 1 37 0 110.205 0.714 0.001 0.000 0.074 C16 C19 #19 H192 37 1 5 0 110.877 1.386 0.013 0.013 0.287 H192 C19 #19 C16 5 1 37 0 110.877 1.386 0.002 0.000 0.074 C16 C19 #19 H193 37 1 5 0 110.233 0.742 0.013 0.007 0.287 H193 C19 #19 C16 5 1 37 0 110.233 0.742 0.001 0.000 0.074 H191 C19 #19 H192 5 1 5 0 108.138 -0.698 0.001 0.000 0.115 H192 C19 #19 H191 5 1 5 0 108.138 -0.698 0.002 0.000 0.115 H191 C19 #19 H193 5 1 5 0 109.216 0.380 0.001 0.000 0.115 H193 C19 #19 H191 5 1 5 0 109.216 0.380 0.001 0.000 0.115 H192 C19 #19 H193 5 1 5 0 108.110 -0.726 0.002 0.000 0.115 H193 C19 #19 H192 5 1 5 0 108.110 -0.726 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1637 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N7 #7 37 37 37 40 -8.927 0.080 0.046 C2 C1 N7 C6 #6 37 37 40 37 9.040 0.082 0.046 C6 C1 N7 C2 #2 37 37 40 37 -9.039 0.082 0.046 C1 C2 C3 H2 #20 37 37 37 5 -0.119 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 0.118 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 -0.117 0.000 0.015 C2 C3 C4 H3 #21 37 37 37 5 1.309 0.001 0.015 C2 C3 H3 C4 #4 37 37 5 37 -1.314 0.001 0.015 C4 C3 H3 C2 #2 37 37 5 37 1.326 0.001 0.015 C3 C4 C5 S8 #8 37 37 37 18 -1.129 0.001 0.035 C3 C4 S8 C5 #5 37 37 18 37 1.125 0.001 0.035 C5 C4 S8 C3 #3 37 37 18 37 -1.116 0.001 0.035 C4 C5 C6 H5 #22 37 37 37 5 0.594 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 -0.601 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 0.597 0.000 0.015 C1 C6 C5 H6 #23 37 37 37 5 0.266 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 -0.265 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 0.262 0.000 0.015 C1 N7 H71 H72 #25 37 40 28 28 -44.397 0.173 0.004 C1 N7 H72 H71 #24 37 40 28 28 44.406 0.173 0.004 H71 N7 H72 C1 #1 28 40 28 37 -43.769 0.168 0.004 S8 N11 C12 H11 #26 18 43 37 28 39.547 0.000 0.000 S8 N11 H11 C12 #12 18 43 28 37 -38.171 0.000 0.000 C12 N11 H11 S8 #8 37 43 28 18 37.942 0.000 0.000 N11 C12 N13 N17 #17 43 37 38 38 9.764 0.073 0.035 N11 C12 N17 N13 #13 43 37 38 38 -10.275 0.081 0.035 N13 C12 N17 N11 #11 38 37 38 43 11.188 0.096 0.035 N13 C14 C15 C18 #18 38 37 37 1 -0.440 0.000 0.035 N13 C14 C18 C15 #15 38 37 1 37 0.418 0.000 0.035 C15 C14 C18 N13 #13 37 37 1 38 -0.430 0.000 0.035 C14 C15 C16 H15 #27 37 37 37 5 -0.490 0.000 0.015 C14 C15 H15 C16 #16 37 37 5 37 0.514 0.000 0.015 C16 C15 H15 C14 #14 37 37 5 37 -0.514 0.000 0.015 C15 C16 N17 C19 #19 37 37 38 1 -0.506 0.000 0.035 C15 C16 C19 N17 #17 37 37 1 38 0.496 0.000 0.035 N17 C16 C19 C15 #15 38 37 1 37 -0.482 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.0154 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 -2.551 0.014 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 178.958 0.002 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 2.473 0.013 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 -178.212 0.007 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -4.697 0.047 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 175.611 0.041 0.000 7.000 0.000 C2 C1 #1 N7 #7 H71 37 37 40 28 0 30.238 2.989 0.715 2.628 3.355 C2 C1 #1 N7 #7 H72 37 37 40 28 0 160.384 1.127 0.715 2.628 3.355 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.252 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 S8 37 37 37 18 0 178.946 0.002 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 4.737 0.048 0.000 7.000 0.000 C3 C2 #2 C1 #1 N7 37 37 37 40 0 174.400 0.067 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.214 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.523 0.000 0.000 7.000 0.000 C3 C4 #4 S8 #8 O9 37 37 18 32 0 -136.762 -0.976 -0.173 -0.965 -0.610 C3 C4 #4 S8 #8 O10 37 37 18 32 0 -5.993 -0.778 -0.173 -0.965 -0.610 C3 C4 #4 S8 #8 N11 37 37 18 43 0 111.761 -1.784 0.228 -1.741 -0.371 C4 C3 #3 C2 #2 H2 37 37 37 5 0 177.585 0.012 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 -177.832 0.010 0.000 7.000 0.000 C4 S8 #8 N11 #11 C12 37 18 43 37 0 -81.268 -0.794 -1.519 -0.328 1.437 C4 S8 #8 N11 #11 H11 37 18 43 28 0 142.884 -2.214 -2.014 -1.646 -2.068 C5 C4 #4 C3 #3 H3 37 37 37 5 0 178.729 0.003 0.000 7.000 0.000 C5 C4 #4 S8 #8 O9 37 37 18 32 0 41.947 -0.708 -0.173 -0.965 -0.610 C5 C4 #4 S8 #8 O10 37 37 18 32 0 172.717 -0.038 -0.173 -0.965 -0.610 C5 C4 #4 S8 #8 N11 37 37 18 43 0 -69.530 -1.397 0.228 -1.741 -0.371 C5 C6 #6 C1 #1 N7 37 37 37 40 0 -174.360 0.068 0.000 7.000 0.000 C6 C1 #1 C2 #2 H2 37 37 37 5 0 -175.400 0.045 0.000 7.000 0.000 C6 C1 #1 N7 #7 H71 37 37 40 28 0 -160.230 1.143 0.715 2.628 3.355 C6 C1 #1 N7 #7 H72 37 37 40 28 0 -30.085 2.997 0.715 2.628 3.355 C6 C5 #5 C4 #4 S8 37 37 37 18 0 -178.919 0.002 0.000 7.000 0.000 N7 C1 #1 C2 #2 H2 40 37 37 5 0 -5.738 0.070 0.000 7.000 0.000 N7 C1 #1 C6 #6 H6 40 37 37 5 0 5.948 0.075 0.000 7.000 0.000 S8 C4 #4 C3 #3 H3 18 37 37 5 0 -2.576 0.014 0.000 7.000 0.000 S8 C4 #4 C5 #5 H5 18 37 37 5 0 1.771 0.007 0.000 7.000 0.000 S8 N11 #11 C12 #12 N13 18 43 37 38 0 -144.896 1.799 0.000 2.000 1.800 S8 N11 #11 C12 #12 N17 18 43 37 38 0 46.297 1.267 0.000 2.000 1.800 O9 S8 #8 N11 #11 C12 32 18 43 37 0 166.965 0.229 0.812 1.513 1.266 O9 S8 #8 N11 #11 H11 32 18 43 28 0 31.117 0.581 0.528 0.342 0.000 O10 S8 #8 N11 #11 C12 32 18 43 37 0 35.966 1.695 0.812 1.513 1.266 O10 S8 #8 N11 #11 H11 32 18 43 28 0 -99.882 0.551 0.528 0.342 0.000 N11 C12 #12 N13 #13 C14 43 37 38 37 0 -173.001 0.104 0.000 7.000 0.000 N11 C12 #12 N17 #17 C16 43 37 38 37 0 172.329 0.125 0.000 7.000 0.000 C12 N13 #13 C14 #14 C15 37 38 37 37 0 2.159 0.010 0.000 7.000 0.000 C12 N13 #13 C14 #14 C18 37 38 37 1 0 -178.336 0.006 0.000 7.000 0.000 C12 N17 #17 C16 #16 C15 37 38 37 37 0 -2.084 0.009 0.000 7.000 0.000 C12 N17 #17 C16 #16 C19 37 38 37 1 0 178.486 0.005 0.000 7.000 0.000 N13 C12 #12 N11 #11 H11 38 37 43 28 0 -8.764 1.753 0.000 2.000 1.800 N13 C12 #12 N17 #17 C16 38 37 38 37 0 5.161 0.057 0.000 7.000 0.000 N13 C14 #14 C15 #15 C16 38 37 37 37 0 0.364 0.000 0.000 7.000 0.000 N13 C14 #14 C15 #15 H15 38 37 37 5 0 179.788 0.000 0.000 7.000 0.000 N13 C14 #14 C18 #18 H181 38 37 1 5 0 1.090 0.200 0.000 0.000 0.200 N13 C14 #14 C18 #18 H182 38 37 1 5 0 -118.614 0.200 0.000 0.000 0.200 N13 C14 #14 C18 #18 H183 38 37 1 5 0 120.768 0.200 0.000 0.000 0.200 C14 N13 #13 C12 #12 N17 37 38 37 38 0 -5.191 0.057 0.000 7.000 0.000 C14 C15 #15 C16 #16 N17 37 37 37 38 0 -0.409 0.000 0.000 7.000 0.000 C14 C15 #15 C16 #16 C19 37 37 37 1 0 179.004 0.002 0.000 7.000 0.000 C15 C14 #14 C18 #18 H181 37 37 1 5 0 -179.394 0.000 0.000 -0.420 0.391 C15 C14 #14 C18 #18 H182 37 37 1 5 0 60.902 -0.320 0.000 -0.420 0.391 C15 C14 #14 C18 #18 H183 37 37 1 5 0 -59.717 -0.313 0.000 -0.420 0.391 C15 C16 #16 C19 #19 H191 37 37 1 5 0 -60.937 -0.321 0.000 -0.420 0.391 C15 C16 #16 C19 #19 H192 37 37 1 5 0 179.368 0.000 0.000 -0.420 0.391 C15 C16 #16 C19 #19 H193 37 37 1 5 0 59.689 -0.313 0.000 -0.420 0.391 C16 C15 #15 C14 #14 C18 37 37 37 1 0 -179.127 0.002 0.000 7.000 0.000 N17 C12 #12 N11 #11 H11 38 37 43 28 0 -177.572 0.011 0.000 2.000 1.800 N17 C16 #16 C15 #15 H15 38 37 37 5 0 -179.834 0.000 0.000 7.000 0.000 N17 C16 #16 C19 #19 H191 38 37 1 5 0 118.504 0.200 0.000 0.000 0.200 N17 C16 #16 C19 #19 H192 38 37 1 5 0 -1.191 0.200 0.000 0.000 0.200 N17 C16 #16 C19 #19 H193 38 37 1 5 0 -120.870 0.200 0.000 0.000 0.200 C18 C14 #14 C15 #15 H15 1 37 37 5 0 0.297 0.000 0.000 7.000 0.000 C19 C16 #16 C15 #15 H15 1 37 37 5 0 -0.421 0.000 0.000 7.000 0.000 H2 C2 #2 C3 #3 H3 5 37 37 5 0 -0.907 0.002 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 1.483 0.005 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.3178 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -146.784 32.622 68.208 -35.587 -186.791 7.385 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.800 3.888 5.718 -1.830 -0.079 4.193 0.068 C5 #5 C2 #2 2.791 4.007 5.873 -1.866 1.972 4.193 0.068 C6 #6 C3 #3 2.792 4.002 5.867 -1.865 1.972 4.193 0.068 N7 #7 C3 #3 3.706 -0.035 0.209 -0.244 8.951 4.055 0.068 N7 #7 C4 #4 4.195 -0.065 0.044 -0.109 0.634 4.055 0.068 N7 #7 C5 #5 3.706 -0.035 0.209 -0.244 8.951 4.055 0.068 S8 #8 C1 #1 4.575 -0.098 0.032 -0.130 10.389 4.100 0.133 S8 #8 C2 #2 4.053 -0.133 0.155 -0.288 -13.176 4.100 0.133 S8 #8 C6 #6 4.045 -0.133 0.158 -0.291 -13.199 4.100 0.133 O9 #9 C3 #3 3.762 -0.057 0.121 -0.178 6.370 3.955 0.064 O9 #9 C5 #5 3.018 0.793 1.534 -0.742 7.914 3.955 0.064 O9 #9 C6 #6 4.362 -0.050 0.018 -0.068 7.338 3.955 0.064 O10 #10 C2 #2 4.361 -0.050 0.018 -0.068 7.340 3.955 0.064 O10 #10 C3 #3 2.966 1.003 1.832 -0.829 8.051 3.955 0.064 O10 #10 C5 #5 3.911 -0.064 0.074 -0.138 6.130 3.955 0.064 N11 #11 C3 #3 3.712 -0.036 0.205 -0.241 7.517 4.055 0.068 N11 #11 C5 #5 3.301 0.294 0.810 -0.516 8.439 4.055 0.068 N11 #11 C6 #6 4.574 -0.047 0.014 -0.062 8.154 4.055 0.068 C12 #12 C3 #3 3.947 -0.056 0.146 -0.201 -10.207 4.193 0.068 C12 #12 C4 #4 3.362 0.388 0.957 -0.569 -0.538 4.193 0.068 C12 #12 C5 #5 4.127 -0.067 0.083 -0.150 -9.766 4.193 0.068 C12 #12 O9 #9 3.753 -0.056 0.125 -0.181 -34.862 3.955 0.064 C12 #12 O10 #10 2.914 1.257 2.185 -0.928 -44.727 3.955 0.064 N13 #13 S8 #8 3.718 -0.126 0.231 -0.357 -59.306 3.876 0.136 N13 #13 O10 #10 3.937 -0.064 0.031 -0.095 33.563 3.680 0.074 C14 #14 S8 #8 4.835 -0.075 0.015 -0.090 16.377 4.100 0.133 C14 #14 N11 #11 3.504 0.059 0.410 -0.351 -8.832 4.055 0.068 C15 #15 N11 #11 4.051 -0.068 0.069 -0.137 9.196 4.055 0.068 C15 #15 C12 #12 2.671 6.032 8.499 -2.467 -11.245 4.193 0.068 C16 #16 C3 #3 4.280 -0.066 0.052 -0.119 -1.915 4.193 0.068 C16 #16 C4 #4 4.388 -0.063 0.038 -0.101 -0.112 4.193 0.068 C16 #16 S8 #8 4.316 -0.122 0.069 -0.191 18.325 4.100 0.133 C16 #16 O10 #10 4.193 -0.057 0.030 -0.088 -8.470 3.955 0.064 C16 #16 N11 #11 3.550 0.029 0.351 -0.323 -8.719 4.055 0.068 C16 #16 N13 #13 2.726 3.019 4.557 -1.537 -9.260 3.995 0.065 N17 #17 C2 #2 4.214 -0.059 0.033 -0.092 7.243 3.995 0.065 N17 #17 C3 #3 3.261 0.269 0.758 -0.489 9.328 3.995 0.065 N17 #17 C4 #4 3.128 0.553 1.192 -0.639 0.583 3.995 0.065 N17 #17 C5 #5 4.009 -0.065 0.063 -0.128 7.609 3.995 0.065 N17 #17 S8 #8 3.001 1.358 2.784 -1.426 -73.224 3.876 0.136 N17 #17 O10 #10 3.089 0.163 0.623 -0.460 42.635 3.680 0.074 N17 #17 C14 #14 2.723 3.058 4.608 -1.550 -9.271 3.995 0.065 C18 #18 C12 #12 3.644 -0.008 0.267 -0.275 7.923 4.075 0.067 C18 #18 C16 #16 3.743 -0.039 0.193 -0.231 1.569 4.075 0.067 C18 #18 N17 #17 4.222 -0.054 0.020 -0.074 -6.916 3.843 0.069 C19 #19 C3 #3 4.361 -0.058 0.028 -0.085 -1.620 4.075 0.067 C19 #19 C12 #12 3.641 -0.007 0.270 -0.277 7.930 4.075 0.067 C19 #19 N13 #13 4.225 -0.054 0.020 -0.074 -6.912 3.843 0.069 C19 #19 C14 #14 3.744 -0.039 0.192 -0.231 1.568 4.075 0.067 H2 #20 C4 #4 3.391 -0.003 0.099 -0.102 -0.098 3.793 0.025 H2 #20 C5 #5 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H2 #20 C6 #6 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025 H2 #20 N7 #7 2.665 0.479 0.868 -0.389 -12.382 3.563 0.030 H3 #21 C1 #1 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025 H3 #21 C5 #5 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025 H3 #21 C6 #6 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H3 #21 S8 #8 2.907 0.338 0.807 -0.470 18.284 3.643 0.054 H3 #21 O10 #10 2.565 0.436 0.838 -0.402 -12.381 3.368 0.034 H3 #21 C12 #12 3.908 -0.024 0.017 -0.040 10.306 3.793 0.025 H3 #21 C16 #16 4.020 -0.022 0.012 -0.034 2.038 3.793 0.025 H3 #21 N17 #17 3.144 -0.015 0.102 -0.117 -9.669 3.450 0.032 H3 #21 H2 #20 2.465 0.063 0.208 -0.145 2.228 2.970 0.022 H5 #22 C1 #1 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025 H5 #22 C2 #2 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H5 #22 C3 #3 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H5 #22 S8 #8 2.887 0.379 0.870 -0.491 18.408 3.643 0.054 H5 #22 O9 #9 2.752 0.138 0.394 -0.256 -11.555 3.368 0.034 H5 #22 N11 #11 3.180 -0.002 0.122 -0.125 -11.673 3.563 0.030 H6 #23 C2 #2 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025 H6 #23 C3 #3 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H6 #23 C4 #4 3.393 -0.003 0.098 -0.102 -0.098 3.793 0.025 H6 #23 N7 #7 2.665 0.480 0.869 -0.390 -12.384 3.563 0.030 H6 #23 H5 #22 2.467 0.061 0.206 -0.144 2.227 2.970 0.022 H71 #24 C2 #2 2.587 0.408 0.778 -0.370 -5.667 3.403 0.031 H71 #24 C6 #6 3.279 -0.030 0.050 -0.080 -4.489 3.403 0.031 H71 #24 H2 #20 2.424 0.015 0.121 -0.106 8.055 2.792 0.021 H72 #25 C2 #2 3.279 -0.030 0.050 -0.080 -4.489 3.403 0.031 H72 #25 C6 #6 2.587 0.408 0.779 -0.370 -5.668 3.403 0.031 H72 #25 H6 #23 2.422 0.015 0.122 -0.107 8.060 2.792 0.021 H11 #26 C4 #4 3.553 -0.029 0.018 -0.047 -0.261 3.403 0.031 H11 #26 O9 #9 2.583 -0.018 0.012 -0.030 -25.818 2.494 0.019 H11 #26 N13 #13 2.340 -0.011 0.050 -0.061 -27.136 2.540 0.018 H11 #26 C14 #14 3.684 -0.026 0.011 -0.037 6.219 3.403 0.031 H15 #27 C12 #12 3.754 -0.025 0.028 -0.053 10.725 3.793 0.025 H15 #27 N13 #13 3.375 -0.032 0.042 -0.074 -6.763 3.450 0.032 H15 #27 N17 #17 3.372 -0.031 0.043 -0.074 -6.769 3.450 0.032 H15 #27 C18 #18 2.733 0.371 0.705 -0.334 1.927 3.599 0.028 H15 #27 C19 #19 2.735 0.367 0.700 -0.333 1.925 3.599 0.028 H181 #28 C12 #12 3.847 -0.024 0.020 -0.045 0.000 3.793 0.025 H181 #28 N13 #13 2.516 0.708 1.201 -0.493 0.000 3.450 0.032 H181 #28 C15 #15 3.406 -0.005 0.094 -0.099 0.000 3.793 0.025 H182 #29 N13 #13 3.147 -0.015 0.101 -0.116 0.000 3.450 0.032 H182 #29 C15 #15 2.813 0.443 0.783 -0.340 0.000 3.793 0.025 H182 #29 H15 #27 2.793 -0.018 0.047 -0.064 0.000 2.970 0.022 H183 #30 N13 #13 3.160 -0.017 0.096 -0.113 0.000 3.450 0.032 H183 #30 C15 #15 2.805 0.458 0.804 -0.346 0.000 3.793 0.025 H183 #30 H15 #27 2.776 -0.017 0.051 -0.067 0.000 2.970 0.022 H191 #31 C15 #15 2.815 0.438 0.776 -0.338 0.000 3.793 0.025 H191 #31 N17 #17 3.143 -0.015 0.102 -0.117 0.000 3.450 0.032 H191 #31 H15 #27 2.797 -0.018 0.046 -0.064 0.000 2.970 0.022 H192 #32 C2 #2 3.787 -0.025 0.025 -0.050 0.000 3.793 0.025 H192 #32 C3 #3 3.508 -0.016 0.066 -0.082 0.000 3.793 0.025 H192 #32 C12 #12 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025 H192 #32 C15 #15 3.407 -0.005 0.094 -0.099 0.000 3.793 0.025 H192 #32 N17 #17 2.513 0.717 1.213 -0.496 0.000 3.450 0.032 H193 #33 C15 #15 2.808 0.453 0.798 -0.344 0.000 3.793 0.025 H193 #33 N17 #17 3.158 -0.017 0.097 -0.114 0.000 3.450 0.032 H193 #33 H15 #27 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ALPHA-(ISOPROPYLAMINO)SALICYLPHOSPHONIC ACID HEMIHYDRATE 981051408 New Structure Name/Conformational Index: COWTIR RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 O1 #2 OPO2 O2 #3 O2P O3 #4 O2P O12 #5 OC=C N1 #6 NR+ C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 CR C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB H1 #17 HOP H2 #18 HC H3 #19 HNR+ H4 #20 HNR+ H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HOCC H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 32 O12 #5 6 N1 #6 34 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 1 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37 H1 #17 24 H2 #18 5 H3 #19 36 H4 #20 36 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 29 H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 -0.500 O3 #4 -0.500 O12 #5 0.000 N1 #6 1.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.171 O1 #2 -0.771 O2 #3 -0.950 O3 #4 -0.950 O12 #5 -0.532 N1 #6 -0.906 C1 #7 0.646 C2 #8 0.503 C3 #9 0.000 C4 #10 0.000 C11 #11 -0.143 C12 #12 0.083 C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 -0.150 H1 #17 0.500 H2 #18 0.000 H3 #19 0.450 H4 #20 0.450 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.450 H13 #29 0.150 H14 #30 0.150 H15 #31 0.150 H16 #32 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -71.22738 Bond Stretching 5.46464 Angle Bending 14.22631 Out-of-Plane Bending 0.00541 Stretch-Bend -2.80272 Bond Torsion Rotatable Bonds -8.91612 Ring Bonds 0.10719 Total Torsion -8.80893 Nonbonded vdW Repulsion 59.85730 vdW Attraction -34.15564 Net vdW 25.70166 Electrostatic -105.01374 RMS gradient = 2.74E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 6 0 1.621 1.630 -0.009 0.028 5.243 P1 #1 O2 #3 25 32 0 1.493 1.510 -0.017 0.183 8.296 P1 #1 O3 #4 25 32 0 1.513 1.510 0.003 0.005 8.296 P1 #1 C1 #7 25 1 0 1.929 1.810 0.119 2.410 2.980 O1 #2 H1 #17 6 24 0 0.982 0.981 0.001 0.000 7.403 O12 #5 C12 #12 6 37 0 1.367 1.376 -0.009 0.030 5.614 O12 #5 H12 #28 6 29 0 0.994 0.973 0.021 0.232 7.839 N1 #6 C1 #7 34 1 0 1.538 1.480 0.058 0.839 3.844 N1 #6 C2 #8 34 1 0 1.470 1.480 -0.010 0.027 3.844 N1 #6 H3 #19 34 36 0 1.031 1.028 0.003 0.004 6.163 N1 #6 H4 #20 34 36 0 1.053 1.028 0.025 0.263 6.163 C1 #7 C11 #11 1 37 0 1.506 1.486 0.020 0.141 4.957 C1 #7 H2 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #8 C3 #9 1 1 0 1.524 1.508 0.016 0.078 4.258 C2 #8 C4 #10 1 1 0 1.523 1.508 0.015 0.071 4.258 C2 #8 H5 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #9 H6 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #9 H7 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C3 #9 H8 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #10 H9 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #10 H10 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #10 H11 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #11 C12 #12 37 37 0 1.398 1.374 0.024 0.222 5.573 C11 #11 C16 #16 37 37 0 1.402 1.374 0.028 0.290 5.573 C12 #12 C13 #13 37 37 0 1.389 1.374 0.015 0.086 5.573 C13 #13 C14 #14 37 37 0 1.393 1.374 0.019 0.138 5.573 C13 #13 H13 #29 37 5 0 1.086 1.084 0.002 0.002 5.306 C14 #14 C15 #15 37 37 0 1.395 1.374 0.021 0.175 5.573 C14 #14 H14 #30 37 5 0 1.087 1.084 0.003 0.004 5.306 C15 #15 C16 #16 37 37 0 1.397 1.374 0.023 0.211 5.573 C15 #15 H15 #31 37 5 0 1.088 1.084 0.004 0.006 5.306 C16 #16 H16 #32 37 5 0 1.089 1.084 0.005 0.009 5.306 TOTAL BOND STRAIN ENERGY = 5.4646 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 108.340 109.688 -1.348 0.060 1.501 O1 P1 #1 O3 6 25 32 0 105.056 109.688 -4.632 0.729 1.501 O1 P1 #1 C1 6 25 1 0 102.833 98.288 4.545 0.611 1.394 O2 P1 #1 O3 32 25 32 0 125.385 122.857 2.528 0.172 1.248 O2 P1 #1 C1 32 25 1 0 112.158 107.891 4.267 0.459 1.186 O3 P1 #1 C1 32 25 1 0 100.706 107.891 -7.185 1.409 1.186 P1 O1 #2 H1 25 6 24 0 105.046 118.533 -13.487 2.648 0.607 C12 O12 #5 H12 37 6 29 0 105.187 105.409 -0.222 0.001 0.726 C1 N1 #6 C2 1 34 1 0 118.553 112.251 6.302 0.718 0.862 C1 N1 #6 H3 1 34 36 0 104.497 111.206 -6.709 0.595 0.576 C1 N1 #6 H4 1 34 36 0 100.497 111.206 -10.709 1.556 0.576 C2 N1 #6 H3 1 34 36 0 114.168 111.206 2.962 0.108 0.576 C2 N1 #6 H4 1 34 36 0 114.134 111.206 2.928 0.106 0.576 H3 N1 #6 H4 36 34 36 0 102.973 107.787 -4.814 0.304 0.578 P1 C1 #7 N1 25 1 34 0 106.435 119.271 -12.836 3.066 0.779 P1 C1 #7 C11 25 1 37 0 116.355 113.945 2.410 0.098 0.784 P1 C1 #7 H2 25 1 5 0 103.207 109.486 -6.279 0.439 0.487 N1 C1 #7 C11 34 1 37 0 112.261 111.275 0.986 0.023 1.075 N1 C1 #7 H2 34 1 5 0 106.063 106.224 -0.161 0.000 0.872 C11 C1 #7 H2 37 1 5 0 111.644 109.491 2.153 0.063 0.627 N1 C2 #8 C3 34 1 1 0 108.000 106.493 1.507 0.058 1.179 N1 C2 #8 C4 34 1 1 0 110.001 106.493 3.508 0.310 1.179 N1 C2 #8 H5 34 1 5 0 107.752 106.224 1.528 0.044 0.872 C3 C2 #8 C4 1 1 1 0 110.943 109.608 1.335 0.033 0.851 C3 C2 #8 H5 1 1 5 0 109.351 110.549 -1.198 0.020 0.636 C4 C2 #8 H5 1 1 5 0 110.699 110.549 0.150 0.000 0.636 C2 C3 #9 H6 1 1 5 0 110.659 110.549 0.110 0.000 0.636 C2 C3 #9 H7 1 1 5 0 110.958 110.549 0.409 0.002 0.636 C2 C3 #9 H8 1 1 5 0 111.529 110.549 0.980 0.013 0.636 H6 C3 #9 H7 5 1 5 0 107.631 108.836 -1.205 0.017 0.516 H6 C3 #9 H8 5 1 5 0 107.959 108.836 -0.877 0.009 0.516 H7 C3 #9 H8 5 1 5 0 107.953 108.836 -0.883 0.009 0.516 C2 C4 #10 H9 1 1 5 0 110.481 110.549 -0.068 0.000 0.636 C2 C4 #10 H10 1 1 5 0 111.683 110.549 1.134 0.018 0.636 C2 C4 #10 H11 1 1 5 0 111.507 110.549 0.958 0.013 0.636 H9 C4 #10 H10 5 1 5 0 107.276 108.836 -1.560 0.028 0.516 H9 C4 #10 H11 5 1 5 0 107.782 108.836 -1.054 0.013 0.516 H10 C4 #10 H11 5 1 5 0 107.923 108.836 -0.913 0.009 0.516 C1 C11 #11 C12 1 37 37 0 120.887 120.419 0.468 0.004 0.803 C1 C11 #11 C16 1 37 37 0 120.852 120.419 0.433 0.003 0.803 C12 C11 #11 C16 37 37 37 0 118.251 119.977 -1.726 0.044 0.669 O12 C12 #12 C11 6 37 37 0 119.694 116.495 3.199 0.212 0.968 O12 C12 #12 C13 6 37 37 0 118.425 116.495 1.930 0.078 0.968 C11 C12 #12 C13 37 37 37 0 121.878 119.977 1.901 0.052 0.669 C12 C13 #13 C14 37 37 37 0 119.259 119.977 -0.718 0.008 0.669 C12 C13 #13 H13 37 37 5 0 120.403 120.571 -0.168 0.000 0.563 C14 C13 #13 H13 37 37 5 0 120.331 120.571 -0.240 0.001 0.563 C13 C14 #14 C15 37 37 37 0 120.001 119.977 0.024 0.000 0.669 C13 C14 #14 H14 37 37 5 0 119.961 120.571 -0.610 0.005 0.563 C15 C14 #14 H14 37 37 5 0 120.032 120.571 -0.539 0.004 0.563 C14 C15 #15 C16 37 37 37 0 120.251 119.977 0.274 0.001 0.669 C14 C15 #15 H15 37 37 5 0 119.800 120.571 -0.771 0.007 0.563 C16 C15 #15 H15 37 37 5 0 119.948 120.571 -0.623 0.005 0.563 C11 C16 #16 C15 37 37 37 0 120.332 119.977 0.355 0.002 0.669 C11 C16 #16 H16 37 37 5 0 120.814 120.571 0.243 0.001 0.563 C15 C16 #16 H16 37 37 5 0 118.851 120.571 -1.720 0.037 0.563 TOTAL ANGLE STRAIN ENERGY = 14.2263 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 108.340 -1.348 -0.009 0.009 0.300 O2 P1 #1 O1 32 25 6 0 108.340 -1.348 -0.017 0.017 0.300 O1 P1 #1 O3 6 25 32 0 105.056 -4.632 -0.009 0.030 0.300 O3 P1 #1 O1 32 25 6 0 105.056 -4.632 0.003 -0.010 0.300 O1 P1 #1 C1 6 25 1 0 102.833 4.545 -0.009 -0.029 0.300 C1 P1 #1 O1 1 25 6 0 102.833 4.545 0.119 0.407 0.300 O2 P1 #1 O3 32 25 32 0 125.385 2.528 -0.017 -0.033 0.300 O3 P1 #1 O2 32 25 32 0 125.385 2.528 0.003 0.005 0.300 O2 P1 #1 C1 32 25 1 0 112.158 4.267 -0.017 -0.055 0.300 C1 P1 #1 O2 1 25 32 0 112.158 4.267 0.119 0.382 0.300 O3 P1 #1 C1 32 25 1 0 100.706 -7.185 0.003 -0.016 0.300 C1 P1 #1 O3 1 25 32 0 100.706 -7.185 0.119 -0.644 0.300 P1 O1 #2 H1 25 6 24 0 105.046 -13.487 -0.009 0.101 0.350 H1 O1 #2 P1 24 6 25 0 105.046 -13.487 0.001 -0.001 0.050 C12 O12 #5 H12 37 6 29 0 105.187 -0.222 -0.009 0.001 0.241 H12 O12 #5 C12 29 6 37 0 105.187 -0.222 0.021 -0.002 0.130 C1 N1 #6 C2 1 34 1 0 118.553 6.302 0.058 0.187 0.202 C2 N1 #6 C1 1 34 1 0 118.553 6.302 -0.010 -0.031 0.202 C1 N1 #6 H3 1 34 36 0 104.497 -6.709 0.058 -0.157 0.160 H3 N1 #6 C1 36 34 1 0 104.497 -6.709 0.003 0.000 -0.009 C1 N1 #6 H4 1 34 36 0 100.497 -10.709 0.058 -0.251 0.160 H4 N1 #6 C1 36 34 1 0 100.497 -10.709 0.025 0.006 -0.009 C2 N1 #6 H3 1 34 36 0 114.168 2.962 -0.010 -0.012 0.160 H3 N1 #6 C2 36 34 1 0 114.168 2.962 0.003 0.000 -0.009 C2 N1 #6 H4 1 34 36 0 114.134 2.928 -0.010 -0.011 0.160 H4 N1 #6 C2 36 34 1 0 114.134 2.928 0.025 -0.002 -0.009 H3 N1 #6 H4 36 34 36 0 102.973 -4.814 0.003 -0.003 0.087 H4 N1 #6 H3 36 34 36 0 102.973 -4.814 0.025 -0.026 0.087 P1 C1 #7 N1 25 1 34 0 106.435 -12.836 0.119 -1.916 0.500 N1 C1 #7 P1 34 1 25 0 106.435 -12.836 0.058 -0.564 0.300 P1 C1 #7 C11 25 1 37 0 116.355 2.410 0.119 0.360 0.500 C11 C1 #7 P1 37 1 25 0 116.355 2.410 0.020 0.037 0.300 P1 C1 #7 H2 25 1 5 0 103.207 -6.279 0.119 -0.656 0.350 H2 C1 #7 P1 5 1 25 0 103.207 -6.279 0.002 -0.001 0.050 N1 C1 #7 C11 34 1 37 0 112.261 0.986 0.058 0.043 0.300 C11 C1 #7 N1 37 1 34 0 112.261 0.986 0.020 0.015 0.300 N1 C1 #7 H2 34 1 5 0 106.063 -0.161 0.058 -0.008 0.342 H2 C1 #7 N1 5 1 34 0 106.063 -0.161 0.002 0.000 -0.003 C11 C1 #7 H2 37 1 5 0 111.644 2.153 0.020 0.031 0.287 H2 C1 #7 C11 5 1 37 0 111.644 2.153 0.002 0.001 0.074 N1 C2 #8 C3 34 1 1 0 108.000 1.507 -0.010 -0.016 0.436 C3 C2 #8 N1 1 1 34 0 108.000 1.507 0.016 0.015 0.236 N1 C2 #8 C4 34 1 1 0 110.001 3.508 -0.010 -0.037 0.436 C4 C2 #8 N1 1 1 34 0 110.001 3.508 0.015 0.032 0.236 N1 C2 #8 H5 34 1 5 0 107.752 1.528 -0.010 -0.013 0.342 H5 C2 #8 N1 5 1 34 0 107.752 1.528 0.002 0.000 -0.003 C3 C2 #8 C4 1 1 1 0 110.943 1.335 0.016 0.011 0.206 C4 C2 #8 C3 1 1 1 0 110.943 1.335 0.015 0.011 0.206 C3 C2 #8 H5 1 1 5 0 109.351 -1.198 0.016 -0.011 0.227 H5 C2 #8 C3 5 1 1 0 109.351 -1.198 0.002 0.000 0.070 C4 C2 #8 H5 1 1 5 0 110.699 0.150 0.015 0.001 0.227 H5 C2 #8 C4 5 1 1 0 110.699 0.150 0.002 0.000 0.070 C2 C3 #9 H6 1 1 5 0 110.659 0.110 0.016 0.001 0.227 H6 C3 #9 C2 5 1 1 0 110.659 0.110 0.002 0.000 0.070 C2 C3 #9 H7 1 1 5 0 110.958 0.409 0.016 0.004 0.227 H7 C3 #9 C2 5 1 1 0 110.958 0.409 0.003 0.000 0.070 C2 C3 #9 H8 1 1 5 0 111.529 0.980 0.016 0.009 0.227 H8 C3 #9 C2 5 1 1 0 111.529 0.980 0.003 0.000 0.070 H6 C3 #9 H7 5 1 5 0 107.631 -1.205 0.002 -0.001 0.115 H7 C3 #9 H6 5 1 5 0 107.631 -1.205 0.003 -0.001 0.115 H6 C3 #9 H8 5 1 5 0 107.959 -0.877 0.002 -0.001 0.115 H8 C3 #9 H6 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115 H7 C3 #9 H8 5 1 5 0 107.953 -0.883 0.003 -0.001 0.115 H8 C3 #9 H7 5 1 5 0 107.953 -0.883 0.003 -0.001 0.115 C2 C4 #10 H9 1 1 5 0 110.481 -0.068 0.015 -0.001 0.227 H9 C4 #10 C2 5 1 1 0 110.481 -0.068 0.002 0.000 0.070 C2 C4 #10 H10 1 1 5 0 111.683 1.134 0.015 0.010 0.227 H10 C4 #10 C2 5 1 1 0 111.683 1.134 0.001 0.000 0.070 C2 C4 #10 H11 1 1 5 0 111.507 0.958 0.015 0.008 0.227 H11 C4 #10 C2 5 1 1 0 111.507 0.958 0.003 0.000 0.070 H9 C4 #10 H10 5 1 5 0 107.276 -1.560 0.002 -0.001 0.115 H10 C4 #10 H9 5 1 5 0 107.276 -1.560 0.001 -0.001 0.115 H9 C4 #10 H11 5 1 5 0 107.782 -1.054 0.002 -0.001 0.115 H11 C4 #10 H9 5 1 5 0 107.782 -1.054 0.003 -0.001 0.115 H10 C4 #10 H11 5 1 5 0 107.923 -0.913 0.001 0.000 0.115 H11 C4 #10 H10 5 1 5 0 107.923 -0.913 0.003 -0.001 0.115 C1 C11 #11 C12 1 37 37 0 120.887 0.468 0.020 0.012 0.485 C12 C11 #11 C1 37 37 1 0 120.887 0.468 0.024 0.009 0.311 C1 C11 #11 C16 1 37 37 0 120.852 0.433 0.020 0.011 0.485 C16 C11 #11 C1 37 37 1 0 120.852 0.433 0.028 0.009 0.311 C12 C11 #11 C16 37 37 37 0 118.251 -1.726 0.024 0.043 -0.411 C16 C11 #11 C12 37 37 37 0 118.251 -1.726 0.028 0.049 -0.411 O12 C12 #12 C11 6 37 37 0 119.694 3.199 -0.009 -0.057 0.830 C11 C12 #12 O12 37 37 6 0 119.694 3.199 0.024 0.066 0.339 O12 C12 #12 C13 6 37 37 0 118.425 1.930 -0.009 -0.034 0.830 C13 C12 #12 O12 37 37 6 0 118.425 1.930 0.015 0.024 0.339 C11 C12 #12 C13 37 37 37 0 121.878 1.901 0.024 -0.047 -0.411 C13 C12 #12 C11 37 37 37 0 121.878 1.901 0.015 -0.029 -0.411 C12 C13 #13 C14 37 37 37 0 119.259 -0.718 0.015 0.011 -0.411 C14 C13 #13 C12 37 37 37 0 119.259 -0.718 0.019 0.014 -0.411 C12 C13 #13 H13 37 37 5 0 120.403 -0.168 0.015 -0.002 0.250 H13 C13 #13 C12 5 37 37 0 120.403 -0.168 0.002 0.000 0.279 C14 C13 #13 H13 37 37 5 0 120.331 -0.240 0.019 -0.003 0.250 H13 C13 #13 C14 5 37 37 0 120.331 -0.240 0.002 0.000 0.279 C13 C14 #14 C15 37 37 37 0 120.001 0.024 0.019 0.000 -0.411 C15 C14 #14 C13 37 37 37 0 120.001 0.024 0.021 -0.001 -0.411 C13 C14 #14 H14 37 37 5 0 119.961 -0.610 0.019 -0.007 0.250 H14 C14 #14 C13 5 37 37 0 119.961 -0.610 0.003 -0.001 0.279 C15 C14 #14 H14 37 37 5 0 120.032 -0.539 0.021 -0.007 0.250 H14 C14 #14 C15 5 37 37 0 120.032 -0.539 0.003 -0.001 0.279 C14 C15 #15 C16 37 37 37 0 120.251 0.274 0.021 -0.006 -0.411 C16 C15 #15 C14 37 37 37 0 120.251 0.274 0.023 -0.007 -0.411 C14 C15 #15 H15 37 37 5 0 119.800 -0.771 0.021 -0.010 0.250 H15 C15 #15 C14 5 37 37 0 119.800 -0.771 0.004 -0.002 0.279 C16 C15 #15 H15 37 37 5 0 119.948 -0.623 0.023 -0.009 0.250 H15 C15 #15 C16 5 37 37 0 119.948 -0.623 0.004 -0.002 0.279 C11 C16 #16 C15 37 37 37 0 120.332 0.355 0.028 -0.010 -0.411 C15 C16 #16 C11 37 37 37 0 120.332 0.355 0.023 -0.009 -0.411 C11 C16 #16 H16 37 37 5 0 120.814 0.243 0.028 0.004 0.250 H16 C16 #16 C11 5 37 37 0 120.814 0.243 0.005 0.001 0.279 C15 C16 #16 H16 37 37 5 0 118.851 -1.720 0.023 -0.025 0.250 H16 C16 #16 C15 5 37 37 0 118.851 -1.720 0.005 -0.006 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -2.8027 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C11 C12 C16 #16 1 37 37 37 1.035 0.001 0.040 C1 C11 C16 C12 #12 1 37 37 37 -1.034 0.001 0.040 C12 C11 C16 C1 #7 37 37 37 1 1.008 0.001 0.040 O12 C12 C11 C13 #13 6 37 37 37 -0.552 0.000 0.048 O12 C12 C13 C11 #11 6 37 37 37 0.546 0.000 0.048 C11 C12 C13 O12 #5 37 37 37 6 -0.565 0.000 0.048 C12 C13 C14 H13 #29 37 37 37 5 0.817 0.000 0.015 C12 C13 H13 C14 #14 37 37 5 37 -0.826 0.000 0.015 C14 C13 H13 C12 #12 37 37 5 37 0.826 0.000 0.015 C13 C14 C15 H14 #30 37 37 37 5 0.733 0.000 0.015 C13 C14 H14 C15 #15 37 37 5 37 -0.733 0.000 0.015 C15 C14 H14 C13 #13 37 37 5 37 0.733 0.000 0.015 C14 C15 C16 H15 #31 37 37 37 5 0.364 0.000 0.015 C14 C15 H15 C16 #16 37 37 5 37 -0.362 0.000 0.015 C16 C15 H15 C14 #14 37 37 5 37 0.363 0.000 0.015 C11 C16 C15 H16 #32 37 37 37 5 -0.591 0.000 0.015 C11 C16 H16 C15 #15 37 37 5 37 0.594 0.000 0.015 C15 C16 H16 C11 #11 37 37 5 37 -0.582 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0054 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #7 N1 #6 C2 25 1 34 1 0 -149.413 0.129 0.000 0.000 0.250 P1 C1 #7 N1 #6 H3 25 1 34 36 0 82.116 0.075 0.000 0.000 0.250 P1 C1 #7 N1 #6 H4 25 1 34 36 0 -24.367 0.161 0.000 0.000 0.250 P1 C1 #7 C11 #11 C12 25 1 37 37 0 -70.055 0.014 0.000 0.000 0.200 P1 C1 #7 C11 #11 C16 25 1 37 37 0 111.150 0.189 0.000 0.000 0.200 O1 P1 #1 C1 #7 N1 6 25 1 34 0 -85.249 0.113 0.000 0.000 0.300 O1 P1 #1 C1 #7 C11 6 25 1 37 0 40.690 0.070 0.000 0.000 0.300 O1 P1 #1 C1 #7 H2 6 25 1 5 0 163.310 0.089 0.000 0.000 0.495 O2 P1 #1 O1 #2 H1 32 25 6 24 0 -59.243 -6.912 -5.891 -3.332 0.290 O2 P1 #1 C1 #7 N1 32 25 1 34 0 158.569 0.085 0.000 0.000 0.300 O2 P1 #1 C1 #7 C11 32 25 1 37 0 -75.493 0.047 0.000 0.000 0.300 O2 P1 #1 C1 #7 H2 32 25 1 5 0 47.128 -0.046 0.000 -0.130 0.214 O3 P1 #1 O1 #2 H1 32 25 6 24 0 76.886 -6.721 -5.891 -3.332 0.290 O3 P1 #1 C1 #7 N1 32 25 1 34 0 23.064 0.203 0.000 0.000 0.300 O3 P1 #1 C1 #7 C11 32 25 1 37 0 149.002 0.158 0.000 0.000 0.300 O3 P1 #1 C1 #7 H2 32 25 1 5 0 -88.377 -0.032 0.000 -0.130 0.214 O12 C12 #12 C11 #11 C1 6 37 37 1 0 2.559 0.014 0.000 7.000 0.000 O12 C12 #12 C11 #11 C16 6 37 37 37 0 -178.616 0.004 0.000 7.000 0.000 O12 C12 #12 C13 #13 C14 6 37 37 37 0 179.146 0.002 0.000 7.000 0.000 O12 C12 #12 C13 #13 H13 6 37 37 5 0 0.093 0.000 0.000 7.000 0.000 N1 C1 #7 C11 #11 C12 34 1 37 37 0 52.899 0.007 0.000 0.000 0.200 N1 C1 #7 C11 #11 C16 34 1 37 37 0 -125.896 0.195 0.000 0.000 0.200 N1 C2 #8 C3 #9 H6 34 1 1 5 0 179.303 0.000 0.692 -0.530 0.278 N1 C2 #8 C3 #9 H7 34 1 1 5 0 59.893 0.123 0.692 -0.530 0.278 N1 C2 #8 C3 #9 H8 34 1 1 5 0 -60.500 0.115 0.692 -0.530 0.278 N1 C2 #8 C4 #10 H9 34 1 1 5 0 177.651 0.000 0.692 -0.530 0.278 N1 C2 #8 C4 #10 H10 34 1 1 5 0 -63.030 0.084 0.692 -0.530 0.278 N1 C2 #8 C4 #10 H11 34 1 1 5 0 57.810 0.152 0.692 -0.530 0.278 C1 P1 #1 O1 #2 H1 1 25 6 24 0 -178.128 0.002 0.000 0.000 0.650 C1 N1 #6 C2 #8 C3 1 34 1 1 0 -161.748 0.053 0.000 0.000 0.250 C1 N1 #6 C2 #8 C4 1 34 1 1 0 77.039 0.047 0.000 0.000 0.250 C1 N1 #6 C2 #8 H5 1 34 1 5 0 -43.724 0.042 0.000 0.000 0.247 C1 C11 #11 C12 #12 C13 1 37 37 37 0 -176.791 0.022 0.000 7.000 0.000 C1 C11 #11 C16 #16 C15 1 37 37 37 0 177.623 0.012 0.000 7.000 0.000 C1 C11 #11 C16 #16 H16 1 37 37 5 0 -3.065 0.020 0.000 7.000 0.000 C2 N1 #6 C1 #7 C11 1 34 1 37 0 82.208 0.075 0.000 0.000 0.250 C2 N1 #6 C1 #7 H2 1 34 1 5 0 -39.973 0.062 0.000 0.000 0.247 C3 C2 #8 N1 #6 H3 1 1 34 36 0 -37.930 0.056 0.000 0.000 0.187 C3 C2 #8 N1 #6 H4 1 1 34 36 0 80.147 0.047 0.000 0.000 0.187 C3 C2 #8 C4 #10 H9 1 1 1 5 0 58.217 0.033 0.639 -0.630 0.264 C3 C2 #8 C4 #10 H10 1 1 1 5 0 177.536 0.000 0.639 -0.630 0.264 C3 C2 #8 C4 #10 H11 1 1 1 5 0 -61.624 -0.016 0.639 -0.630 0.264 C4 C2 #8 N1 #6 H3 1 1 34 36 0 -159.143 0.050 0.000 0.000 0.187 C4 C2 #8 N1 #6 H4 1 1 34 36 0 -41.066 0.042 0.000 0.000 0.187 C4 C2 #8 C3 #9 H6 1 1 1 5 0 -60.071 0.006 0.639 -0.630 0.264 C4 C2 #8 C3 #9 H7 1 1 1 5 0 -179.481 0.000 0.639 -0.630 0.264 C4 C2 #8 C3 #9 H8 1 1 1 5 0 60.126 0.005 0.639 -0.630 0.264 C11 C1 #7 N1 #6 H3 37 1 34 36 0 -46.263 0.031 0.000 0.000 0.250 C11 C1 #7 N1 #6 H4 37 1 34 36 0 -152.746 0.107 0.000 0.000 0.250 C11 C12 #12 O12 #5 H12 37 37 6 29 0 67.893 2.404 0.000 2.801 0.000 C11 C12 #12 C13 #13 C14 37 37 37 37 0 -1.496 0.005 0.000 7.000 0.000 C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.451 0.001 0.000 7.000 0.000 C11 C16 #16 C15 #15 C14 37 37 37 37 0 -0.124 0.000 0.000 7.000 0.000 C11 C16 #16 C15 #15 H15 37 37 37 5 0 179.455 0.001 0.000 7.000 0.000 C12 C11 #11 C1 #7 H2 37 37 1 5 0 171.852 0.009 0.000 -0.420 0.391 C12 C11 #11 C16 #16 C15 37 37 37 37 0 -1.203 0.003 0.000 7.000 0.000 C12 C11 #11 C16 #16 H16 37 37 37 5 0 178.109 0.008 0.000 7.000 0.000 C12 C13 #13 C14 #14 C15 37 37 37 37 0 0.104 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 H14 37 37 37 5 0 -179.050 0.002 0.000 7.000 0.000 C13 C12 #12 O12 #5 H12 37 37 6 29 0 -112.735 2.383 0.000 2.801 0.000 C13 C12 #12 C11 #11 C16 37 37 37 37 0 2.035 0.009 0.000 7.000 0.000 C13 C14 #14 C15 #15 C16 37 37 37 37 0 0.690 0.001 0.000 7.000 0.000 C13 C14 #14 C15 #15 H15 37 37 37 5 0 -178.891 0.003 0.000 7.000 0.000 C14 C15 #15 C16 #16 H16 37 37 37 5 0 -179.450 0.001 0.000 7.000 0.000 C15 C14 #14 C13 #13 H13 37 37 37 5 0 179.157 0.002 0.000 7.000 0.000 C16 C11 #11 C1 #7 H2 37 37 1 5 0 -6.943 0.372 0.000 -0.420 0.391 C16 C15 #15 C14 #14 H14 37 37 37 5 0 179.843 0.000 0.000 7.000 0.000 H2 C1 #7 N1 #6 H3 5 1 34 36 0 -168.444 0.023 0.000 0.000 0.259 H2 C1 #7 N1 #6 H4 5 1 34 36 0 85.073 0.096 0.000 0.000 0.259 H3 N1 #6 C2 #8 H5 36 34 1 5 0 80.094 0.065 0.000 0.000 0.259 H4 N1 #6 C2 #8 H5 36 34 1 5 0 -161.828 0.054 0.000 0.000 0.259 H5 C2 #8 C3 #9 H6 5 1 1 5 0 62.309 -0.878 0.284 -1.386 0.314 H5 C2 #8 C3 #9 H7 5 1 1 5 0 -57.101 -0.756 0.284 -1.386 0.314 H5 C2 #8 C3 #9 H8 5 1 1 5 0 -177.494 -0.001 0.284 -1.386 0.314 H5 C2 #8 C4 #10 H9 5 1 1 5 0 -63.376 -0.900 0.284 -1.386 0.314 H5 C2 #8 C4 #10 H10 5 1 1 5 0 55.943 -0.726 0.284 -1.386 0.314 H5 C2 #8 C4 #10 H11 5 1 1 5 0 176.783 -0.002 0.284 -1.386 0.314 H13 C13 #13 C14 #14 H14 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 H14 C14 #14 C15 #15 H15 5 37 37 5 0 0.263 0.000 0.000 7.000 0.000 H15 C15 #15 C16 #16 H16 5 37 37 5 0 0.130 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -8.8089 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -88.228 25.702 59.857 -34.156 -105.014 -8.916 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O12 #5 P1 #1 3.394 -0.099 0.347 -0.446 -60.135 3.651 0.138 O12 #5 O1 #2 2.574 1.865 3.103 -1.239 51.980 3.558 0.076 O12 #5 O3 #4 3.995 -0.057 0.019 -0.076 41.534 3.590 0.076 N1 #6 O1 #2 3.422 -0.037 0.218 -0.255 50.117 3.742 0.071 N1 #6 O2 #3 4.056 -0.061 0.028 -0.089 52.202 3.767 0.072 N1 #6 O3 #4 2.711 1.872 3.082 -1.211 77.649 3.767 0.072 N1 #6 O12 #5 2.885 0.759 1.527 -0.769 54.592 3.742 0.071 C1 #7 O12 #5 2.851 0.949 1.780 -0.831 -29.553 3.771 0.068 C2 #8 P1 #1 4.120 -0.113 0.053 -0.166 35.189 3.842 0.131 C2 #8 O3 #4 3.939 -0.065 0.043 -0.108 -39.781 3.795 0.069 C2 #8 O12 #5 3.990 -0.061 0.033 -0.094 -22.014 3.771 0.068 C3 #9 C1 #7 3.849 -0.067 0.091 -0.157 0.000 3.938 0.068 C4 #10 P1 #1 4.473 -0.079 0.018 -0.096 0.000 3.842 0.131 C4 #10 O3 #4 4.078 -0.059 0.027 -0.086 0.000 3.795 0.069 C4 #10 C1 #7 3.231 0.250 0.740 -0.490 0.000 3.938 0.068 C11 #11 O1 #2 3.136 0.399 0.947 -0.548 8.652 3.936 0.063 C11 #11 O2 #3 3.576 -0.022 0.227 -0.248 9.364 3.955 0.064 C11 #11 O3 #4 3.970 -0.064 0.061 -0.126 8.447 3.955 0.064 C11 #11 C2 #8 3.321 0.282 0.785 -0.503 -5.333 4.075 0.067 C11 #11 C3 #9 4.430 -0.054 0.022 -0.077 0.000 4.075 0.067 C11 #11 C4 #10 4.285 -0.061 0.035 -0.096 0.000 4.075 0.067 C12 #12 P1 #1 3.536 0.015 0.567 -0.552 6.712 3.995 0.125 C12 #12 O1 #2 3.070 0.560 1.187 -0.627 -6.771 3.936 0.063 C12 #12 O2 #3 4.372 -0.049 0.017 -0.067 -5.886 3.955 0.064 C12 #12 O3 #4 4.476 -0.044 0.013 -0.057 -5.750 3.955 0.064 C12 #12 N1 #6 3.047 1.032 1.897 -0.864 -6.011 4.055 0.068 C12 #12 C2 #8 3.935 -0.063 0.104 -0.167 3.458 4.075 0.067 C12 #12 C3 #9 4.645 -0.044 0.012 -0.056 0.000 4.075 0.067 C13 #13 P1 #1 4.819 -0.062 0.011 -0.073 -11.983 3.995 0.125 C13 #13 O1 #2 4.196 -0.055 0.027 -0.082 9.047 3.936 0.063 C13 #13 N1 #6 4.343 -0.059 0.028 -0.087 10.272 4.055 0.068 C13 #13 C1 #7 3.814 -0.052 0.153 -0.205 -6.251 4.075 0.067 C14 #14 O12 #5 3.640 -0.041 0.167 -0.209 5.392 3.936 0.063 C14 #14 C1 #7 4.314 -0.060 0.032 -0.092 -7.379 4.075 0.067 C14 #14 C11 #11 2.808 3.778 5.575 -1.796 1.876 4.193 0.068 C15 #15 O12 #5 4.137 -0.058 0.033 -0.090 6.335 3.936 0.063 C15 #15 C1 #7 3.813 -0.052 0.154 -0.205 -6.253 4.075 0.067 C15 #15 C12 #12 2.769 4.323 6.286 -1.962 -1.093 4.193 0.068 C16 #16 P1 #1 3.928 -0.124 0.154 -0.278 -10.998 3.995 0.125 C16 #16 O1 #2 4.294 -0.051 0.020 -0.071 8.844 3.936 0.063 C16 #16 O2 #3 4.139 -0.060 0.036 -0.096 11.297 3.955 0.064 C16 #16 O12 #5 3.656 -0.044 0.158 -0.203 5.367 3.936 0.063 C16 #16 N1 #6 3.656 -0.020 0.247 -0.267 9.133 4.055 0.068 C16 #16 C2 #8 4.083 -0.066 0.065 -0.131 -6.062 4.075 0.067 C16 #16 C13 #13 2.796 3.945 5.793 -1.847 1.969 4.193 0.068 H2 #18 O1 #2 3.648 -0.028 0.011 -0.038 0.000 3.325 0.035 H2 #18 O2 #3 2.926 0.023 0.195 -0.172 0.000 3.368 0.034 H2 #18 O3 #4 3.051 -0.013 0.118 -0.131 0.000 3.368 0.034 H2 #18 C2 #8 2.677 0.488 0.869 -0.382 0.000 3.599 0.028 H2 #18 C4 #10 2.833 0.218 0.484 -0.265 0.000 3.599 0.028 H2 #18 C12 #12 3.435 -0.009 0.085 -0.094 0.000 3.793 0.025 H2 #18 C15 #15 4.030 -0.022 0.011 -0.033 0.000 3.793 0.025 H2 #18 C16 #16 2.639 0.928 1.440 -0.511 0.000 3.793 0.025 H3 #19 P1 #1 3.066 -0.064 0.104 -0.169 42.131 3.174 0.067 H3 #19 O12 #5 2.074 0.041 0.158 -0.117 -37.463 2.469 0.019 H3 #19 C3 #9 2.534 0.336 0.685 -0.349 0.000 3.276 0.033 H3 #19 C4 #10 3.358 -0.032 0.024 -0.056 0.000 3.276 0.033 H3 #19 C11 #11 2.573 0.439 0.823 -0.383 -6.132 3.403 0.031 H3 #19 C12 #12 2.575 0.434 0.815 -0.381 4.697 3.403 0.031 H3 #19 H2 #18 2.927 -0.020 0.011 -0.031 0.000 2.792 0.021 H4 #20 P1 #1 2.487 0.561 1.215 -0.654 51.741 3.174 0.067 H4 #20 O3 #4 1.886 0.260 0.488 -0.228 -73.320 2.494 0.019 H4 #20 C3 #9 2.859 0.017 0.178 -0.160 0.000 3.276 0.033 H4 #20 C4 #10 2.601 0.224 0.519 -0.296 0.000 3.276 0.033 H4 #20 C11 #11 3.298 -0.030 0.047 -0.077 -4.804 3.403 0.031 H4 #20 H2 #18 2.475 0.002 0.094 -0.093 0.000 2.792 0.021 H5 #21 C1 #7 2.707 0.422 0.777 -0.355 0.000 3.599 0.028 H5 #21 C11 #11 2.975 0.202 0.439 -0.237 0.000 3.793 0.025 H5 #21 C12 #12 3.640 -0.023 0.041 -0.064 0.000 3.793 0.025 H5 #21 C16 #16 3.443 -0.010 0.082 -0.092 0.000 3.793 0.025 H5 #21 H2 #18 2.723 -0.012 0.064 -0.076 0.000 2.970 0.022 H5 #21 H3 #19 2.567 -0.013 0.060 -0.073 0.000 2.792 0.021 H6 #22 N1 #6 3.386 -0.026 0.057 -0.083 0.000 3.563 0.030 H6 #22 C4 #10 2.765 0.314 0.623 -0.310 0.000 3.599 0.028 H6 #22 H5 #21 2.511 0.040 0.168 -0.129 0.000 2.970 0.022 H7 #23 N1 #6 2.681 0.444 0.819 -0.375 0.000 3.563 0.030 H7 #23 C4 #10 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H7 #23 H3 #19 2.370 0.034 0.157 -0.123 0.000 2.792 0.021 H7 #23 H5 #21 2.482 0.053 0.192 -0.139 0.000 2.970 0.022 H8 #24 N1 #6 2.694 0.415 0.779 -0.363 0.000 3.563 0.030 H8 #24 C4 #10 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H8 #24 H3 #19 2.782 -0.021 0.022 -0.043 0.000 2.792 0.021 H8 #24 H4 #20 2.721 -0.021 0.029 -0.050 0.000 2.792 0.021 H8 #24 H5 #21 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H9 #25 N1 #6 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030 H9 #25 C3 #9 2.748 0.343 0.666 -0.323 0.000 3.599 0.028 H9 #25 H5 #21 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H9 #25 H6 #22 2.549 0.024 0.141 -0.117 0.000 2.970 0.022 H9 #25 H8 #24 3.108 -0.020 0.012 -0.032 0.000 2.970 0.022 H10 #26 N1 #6 2.752 0.307 0.624 -0.317 0.000 3.563 0.030 H10 #26 C1 #7 2.976 0.088 0.281 -0.193 0.000 3.599 0.028 H10 #26 C3 #9 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H10 #26 C11 #11 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H10 #26 H2 #18 2.243 0.306 0.572 -0.266 0.000 2.970 0.022 H10 #26 H4 #20 2.905 -0.020 0.013 -0.033 0.000 2.792 0.021 H10 #26 H5 #21 2.505 0.042 0.172 -0.131 0.000 2.970 0.022 H11 #27 O3 #4 3.687 -0.027 0.011 -0.038 0.000 3.368 0.034 H11 #27 N1 #6 2.710 0.384 0.734 -0.350 0.000 3.563 0.030 H11 #27 C1 #7 3.627 -0.028 0.025 -0.053 0.000 3.599 0.028 H11 #27 C3 #9 2.791 0.275 0.567 -0.292 0.000 3.599 0.028 H11 #27 H4 #20 2.422 0.015 0.122 -0.107 0.000 2.792 0.021 H11 #27 H5 #21 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022 H11 #27 H6 #22 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022 H11 #27 H8 #24 2.611 0.007 0.106 -0.100 0.000 2.970 0.022 H12 #28 P1 #1 2.793 0.019 0.328 -0.309 61.571 3.174 0.067 H12 #28 O1 #2 1.660 1.010 1.497 -0.487 -67.384 2.469 0.019 H12 #28 N1 #6 3.132 -0.033 0.056 -0.089 -42.552 3.252 0.035 H12 #28 C1 #7 2.843 0.023 0.190 -0.166 33.391 3.276 0.033 H12 #28 C11 #11 2.627 0.327 0.662 -0.335 -6.007 3.403 0.031 H12 #28 C13 #13 2.925 0.034 0.201 -0.168 -5.651 3.403 0.031 H12 #28 H1 #17 2.472 -0.018 0.044 -0.062 29.625 2.614 0.022 H12 #28 H3 #19 2.472 -0.018 0.044 -0.062 26.658 2.614 0.022 H13 #29 O12 #5 2.603 0.298 0.644 -0.345 -7.498 3.325 0.035 H13 #29 C11 #11 3.417 -0.007 0.090 -0.097 -1.546 3.793 0.025 H13 #29 C15 #15 3.401 -0.005 0.095 -0.100 -1.624 3.793 0.025 H13 #29 C16 #16 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H14 #30 C11 #11 3.896 -0.024 0.017 -0.041 -1.812 3.793 0.025 H14 #30 C12 #12 3.387 -0.002 0.100 -0.103 0.897 3.793 0.025 H14 #30 C16 #16 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H14 #30 H13 #29 2.484 0.052 0.190 -0.138 2.211 2.970 0.022 H15 #31 C11 #11 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025 H15 #31 C12 #12 3.857 -0.024 0.020 -0.044 1.052 3.793 0.025 H15 #31 C13 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H15 #31 H14 #30 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H16 #32 C1 #7 2.756 0.330 0.646 -0.317 8.608 3.599 0.028 H16 #32 C12 #12 3.400 -0.004 0.096 -0.100 0.893 3.793 0.025 H16 #32 C13 #13 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H16 #32 C14 #14 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H16 #32 H2 #18 2.412 0.097 0.264 -0.166 0.000 2.970 0.022 H16 #32 H15 #31 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-DIMETHOXYPHOSPHORYL-1,3,5-TRITHIANE 981051408 New Structure Name/Conformational Index: COXBAS RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 4 PI PAIR ON O OR S 3 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 S1 #2 S S2 #3 S S3 #4 S O1 #5 OP O2 #6 OPO2 O3 #7 OPO2 C1 #8 CR C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CR H1 #13 HC H21 #14 HC H22 #15 HC H32 #16 HC H41 #17 HC H42 #18 HC H43 #19 HC H51 #20 HC H52 #21 HC H53 #22 HC H2 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 S1 #2 15 S2 #3 15 S3 #4 15 O1 #5 32 O2 #6 6 O3 #7 6 C1 #8 1 C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 1 H1 #13 5 H21 #14 5 H22 #15 5 H32 #16 5 H41 #17 5 H42 #18 5 H43 #19 5 H51 #20 5 H52 #21 5 H53 #22 5 H2 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 S1 #2 0.000 S2 #3 0.000 S3 #4 0.000 O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 H1 #13 0.000 H21 #14 0.000 H22 #15 0.000 H32 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000 H52 #21 0.000 H53 #22 0.000 H2 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.242 S1 #2 -0.460 S2 #3 -0.460 S3 #4 -0.460 O1 #5 -0.700 O2 #6 -0.551 O3 #7 -0.551 C1 #8 0.460 C2 #9 0.460 C3 #10 0.460 C4 #11 0.280 C5 #12 0.280 H1 #13 0.000 H21 #14 0.000 H22 #15 0.000 H32 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000 H52 #21 0.000 H53 #22 0.000 H2 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -5.38668 Bond Stretching 0.19672 Angle Bending 13.79829 Out-of-Plane Bending 0.00000 Stretch-Bend -0.92555 Bond Torsion Rotatable Bonds 0.29759 Ring Bonds 2.92278 Total Torsion 3.22037 Nonbonded vdW Repulsion 26.75079 vdW Attraction -20.92875 Net vdW 5.82204 Electrostatic -27.49855 RMS gradient = 2.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #5 25 32 0 1.503 1.510 -0.007 0.034 8.296 P1 #1 O2 #6 25 6 0 1.620 1.630 -0.010 0.040 5.243 P1 #1 O3 #7 25 6 0 1.619 1.630 -0.011 0.050 5.243 P1 #1 C1 #8 25 1 0 1.796 1.810 -0.014 0.041 2.980 S1 #2 C1 #8 15 1 0 1.806 1.805 0.001 0.000 2.893 S1 #2 C2 #9 15 1 0 1.805 1.805 0.000 0.000 2.893 S2 #3 C2 #9 15 1 0 1.800 1.805 -0.005 0.006 2.893 S2 #3 C3 #10 15 1 0 1.800 1.805 -0.005 0.006 2.893 S3 #4 C1 #8 15 1 0 1.807 1.805 0.002 0.001 2.893 S3 #4 C3 #10 15 1 0 1.805 1.805 0.000 0.000 2.893 O2 #6 C4 #11 6 1 0 1.415 1.418 -0.003 0.003 5.047 O3 #7 C5 #12 6 1 0 1.413 1.418 -0.005 0.009 5.047 C1 #8 H1 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #9 H21 #14 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #9 H22 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766 C3 #10 H32 #16 1 5 0 1.090 1.093 -0.003 0.003 4.766 C3 #10 H2 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #11 H41 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #11 H42 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #11 H43 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #12 H51 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #12 H52 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #12 H53 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.1967 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 6 0 112.294 109.688 2.606 0.219 1.501 O1 P1 #1 O3 32 25 6 0 111.904 109.688 2.216 0.159 1.501 O1 P1 #1 C1 32 25 1 0 116.713 107.891 8.822 1.899 1.186 O2 P1 #1 O3 6 25 6 0 102.143 99.311 2.832 0.305 1.769 O2 P1 #1 C1 6 25 1 0 105.188 98.288 6.900 1.385 1.394 O3 P1 #1 C1 6 25 1 0 107.381 98.288 9.093 2.366 1.394 C1 S1 #2 C2 1 15 1 0 101.078 97.335 3.743 0.495 1.654 C2 S2 #3 C3 1 15 1 0 98.880 97.335 1.545 0.086 1.654 C1 S3 #4 C3 1 15 1 0 101.357 97.335 4.022 0.570 1.654 P1 O2 #6 C4 25 6 1 0 116.750 115.581 1.169 0.033 1.095 P1 O3 #7 C5 25 6 1 0 120.326 115.581 4.745 0.523 1.095 P1 C1 #8 S1 25 1 15 0 112.525 103.308 9.217 1.845 1.059 P1 C1 #8 S3 25 1 15 0 112.524 103.308 9.216 1.845 1.059 P1 C1 #8 H1 25 1 5 0 106.459 109.486 -3.027 0.100 0.487 S1 C1 #8 S3 15 1 15 0 114.384 111.896 2.488 0.153 1.147 S1 C1 #8 H1 15 1 5 0 105.349 109.609 -4.260 0.236 0.576 S3 C1 #8 H1 15 1 5 0 104.665 109.609 -4.944 0.319 0.576 S1 C2 #9 S2 15 1 15 0 112.277 111.896 0.381 0.004 1.147 S1 C2 #9 H21 15 1 5 0 106.716 109.609 -2.893 0.108 0.576 S1 C2 #9 H22 15 1 5 0 112.631 109.609 3.022 0.113 0.576 S2 C2 #9 H21 15 1 5 0 106.917 109.609 -2.692 0.093 0.576 S2 C2 #9 H22 15 1 5 0 111.835 109.609 2.226 0.062 0.576 H21 C2 #9 H22 5 1 5 0 105.948 108.836 -2.888 0.096 0.516 S2 C3 #10 S3 15 1 15 0 112.602 111.896 0.706 0.012 1.147 S2 C3 #10 H32 15 1 5 0 111.757 109.609 2.148 0.057 0.576 S2 C3 #10 H2 15 1 5 0 106.825 109.609 -2.784 0.100 0.576 S3 C3 #10 H32 15 1 5 0 112.683 109.609 3.074 0.117 0.576 S3 C3 #10 H2 15 1 5 0 106.600 109.609 -3.009 0.117 0.576 H32 C3 #10 H2 5 1 5 0 105.813 108.836 -3.023 0.106 0.516 O2 C4 #11 H41 6 1 5 0 108.668 108.577 0.091 0.000 0.781 O2 C4 #11 H42 6 1 5 0 109.905 108.577 1.328 0.030 0.781 O2 C4 #11 H43 6 1 5 0 110.456 108.577 1.879 0.060 0.781 H41 C4 #11 H42 5 1 5 0 108.885 108.836 0.049 0.000 0.516 H41 C4 #11 H43 5 1 5 0 108.892 108.836 0.056 0.000 0.516 H42 C4 #11 H43 5 1 5 0 109.997 108.836 1.161 0.015 0.516 O3 C5 #12 H51 6 1 5 0 108.514 108.577 -0.063 0.000 0.781 O3 C5 #12 H52 6 1 5 0 109.991 108.577 1.414 0.034 0.781 O3 C5 #12 H53 6 1 5 0 111.313 108.577 2.736 0.126 0.781 H51 C5 #12 H52 5 1 5 0 108.543 108.836 -0.293 0.001 0.516 H51 C5 #12 H53 5 1 5 0 108.589 108.836 -0.247 0.001 0.516 H52 C5 #12 H53 5 1 5 0 109.824 108.836 0.988 0.011 0.516 TOTAL ANGLE STRAIN ENERGY = 13.7983 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 6 0 112.294 2.606 -0.007 -0.015 0.300 O2 P1 #1 O1 6 25 32 0 112.294 2.606 -0.010 -0.020 0.300 O1 P1 #1 O3 32 25 6 0 111.904 2.216 -0.007 -0.012 0.300 O3 P1 #1 O1 6 25 32 0 111.904 2.216 -0.011 -0.019 0.300 O1 P1 #1 C1 32 25 1 0 116.713 8.822 -0.007 -0.050 0.300 C1 P1 #1 O1 1 25 32 0 116.713 8.822 -0.014 -0.091 0.300 O2 P1 #1 O3 6 25 6 0 102.143 2.832 -0.010 -0.022 0.300 O3 P1 #1 O2 6 25 6 0 102.143 2.832 -0.011 -0.024 0.300 O2 P1 #1 C1 6 25 1 0 105.188 6.900 -0.010 -0.053 0.300 C1 P1 #1 O2 1 25 6 0 105.188 6.900 -0.014 -0.071 0.300 O3 P1 #1 C1 6 25 1 0 107.381 9.093 -0.011 -0.078 0.300 C1 P1 #1 O3 1 25 6 0 107.381 9.093 -0.014 -0.094 0.300 C1 S1 #2 C2 1 15 1 0 101.078 3.743 0.001 0.002 0.125 C2 S1 #2 C1 1 15 1 0 101.078 3.743 0.000 0.000 0.125 C2 S2 #3 C3 1 15 1 0 98.880 1.545 -0.005 -0.003 0.125 C3 S2 #3 C2 1 15 1 0 98.880 1.545 -0.005 -0.003 0.125 C1 S3 #4 C3 1 15 1 0 101.357 4.022 0.002 0.003 0.125 C3 S3 #4 C1 1 15 1 0 101.357 4.022 0.000 0.000 0.125 P1 O2 #6 C4 25 6 1 0 116.750 1.169 -0.010 -0.015 0.500 C4 O2 #6 P1 1 6 25 0 116.750 1.169 -0.003 -0.003 0.300 P1 O3 #7 C5 25 6 1 0 120.326 4.745 -0.011 -0.068 0.500 C5 O3 #7 P1 1 6 25 0 120.326 4.745 -0.005 -0.017 0.300 P1 C1 #8 S1 25 1 15 0 112.525 9.217 -0.014 -0.158 0.500 S1 C1 #8 P1 15 1 25 0 112.525 9.217 0.001 0.015 0.500 P1 C1 #8 S3 25 1 15 0 112.524 9.216 -0.014 -0.158 0.500 S3 C1 #8 P1 15 1 25 0 112.524 9.216 0.002 0.027 0.500 P1 C1 #8 H1 25 1 5 0 106.459 -3.027 -0.014 0.036 0.350 H1 C1 #8 P1 5 1 25 0 106.459 -3.027 0.001 0.000 0.050 S1 C1 #8 S3 15 1 15 0 114.384 2.488 0.001 0.004 0.500 S3 C1 #8 S1 15 1 15 0 114.384 2.488 0.002 0.007 0.500 S1 C1 #8 H1 15 1 5 0 105.349 -4.260 0.001 -0.004 0.255 H1 C1 #8 S1 5 1 15 0 105.349 -4.260 0.001 0.000 0.018 S3 C1 #8 H1 15 1 5 0 104.665 -4.944 0.002 -0.007 0.255 H1 C1 #8 S3 5 1 15 0 104.665 -4.944 0.001 0.000 0.018 S1 C2 #9 S2 15 1 15 0 112.277 0.381 0.000 0.000 0.500 S2 C2 #9 S1 15 1 15 0 112.277 0.381 -0.005 -0.002 0.500 S1 C2 #9 H21 15 1 5 0 106.716 -2.893 0.000 0.000 0.255 H21 C2 #9 S1 5 1 15 0 106.716 -2.893 0.001 0.000 0.018 S1 C2 #9 H22 15 1 5 0 112.631 3.022 0.000 0.000 0.255 H22 C2 #9 S1 5 1 15 0 112.631 3.022 -0.002 0.000 0.018 S2 C2 #9 H21 15 1 5 0 106.917 -2.692 -0.005 0.009 0.255 H21 C2 #9 S2 5 1 15 0 106.917 -2.692 0.001 0.000 0.018 S2 C2 #9 H22 15 1 5 0 111.835 2.226 -0.005 -0.007 0.255 H22 C2 #9 S2 5 1 15 0 111.835 2.226 -0.002 0.000 0.018 H21 C2 #9 H22 5 1 5 0 105.948 -2.888 0.001 -0.001 0.115 H22 C2 #9 H21 5 1 5 0 105.948 -2.888 -0.002 0.002 0.115 S2 C3 #10 S3 15 1 15 0 112.602 0.706 -0.005 -0.005 0.500 S3 C3 #10 S2 15 1 15 0 112.602 0.706 0.000 0.000 0.500 S2 C3 #10 H32 15 1 5 0 111.757 2.148 -0.005 -0.007 0.255 H32 C3 #10 S2 5 1 15 0 111.757 2.148 -0.003 0.000 0.018 S2 C3 #10 H2 15 1 5 0 106.825 -2.784 -0.005 0.009 0.255 H2 C3 #10 S2 5 1 15 0 106.825 -2.784 0.001 0.000 0.018 S3 C3 #10 H32 15 1 5 0 112.683 3.074 0.000 0.000 0.255 H32 C3 #10 S3 5 1 15 0 112.683 3.074 -0.003 0.000 0.018 S3 C3 #10 H2 15 1 5 0 106.600 -3.009 0.000 0.000 0.255 H2 C3 #10 S3 5 1 15 0 106.600 -3.009 0.001 0.000 0.018 H32 C3 #10 H2 5 1 5 0 105.813 -3.023 -0.003 0.002 0.115 H2 C3 #10 H32 5 1 5 0 105.813 -3.023 0.001 -0.001 0.115 O2 C4 #11 H41 6 1 5 0 108.668 0.091 -0.003 0.000 0.436 H41 C4 #11 O2 5 1 6 0 108.668 0.091 0.000 0.000 0.013 O2 C4 #11 H42 6 1 5 0 109.905 1.328 -0.003 -0.004 0.436 H42 C4 #11 O2 5 1 6 0 109.905 1.328 0.000 0.000 0.013 O2 C4 #11 H43 6 1 5 0 110.456 1.879 -0.003 -0.006 0.436 H43 C4 #11 O2 5 1 6 0 110.456 1.879 0.000 0.000 0.013 H41 C4 #11 H42 5 1 5 0 108.885 0.049 0.000 0.000 0.115 H42 C4 #11 H41 5 1 5 0 108.885 0.049 0.000 0.000 0.115 H41 C4 #11 H43 5 1 5 0 108.892 0.056 0.000 0.000 0.115 H43 C4 #11 H41 5 1 5 0 108.892 0.056 0.000 0.000 0.115 H42 C4 #11 H43 5 1 5 0 109.997 1.161 0.000 0.000 0.115 H43 C4 #11 H42 5 1 5 0 109.997 1.161 0.000 0.000 0.115 O3 C5 #12 H51 6 1 5 0 108.514 -0.063 -0.005 0.000 0.436 H51 C5 #12 O3 5 1 6 0 108.514 -0.063 0.000 0.000 0.013 O3 C5 #12 H52 6 1 5 0 109.991 1.414 -0.005 -0.008 0.436 H52 C5 #12 O3 5 1 6 0 109.991 1.414 -0.001 0.000 0.013 O3 C5 #12 H53 6 1 5 0 111.313 2.736 -0.005 -0.015 0.436 H53 C5 #12 O3 5 1 6 0 111.313 2.736 0.000 0.000 0.013 H51 C5 #12 H52 5 1 5 0 108.543 -0.293 0.000 0.000 0.115 H52 C5 #12 H51 5 1 5 0 108.543 -0.293 -0.001 0.000 0.115 H51 C5 #12 H53 5 1 5 0 108.589 -0.247 0.000 0.000 0.115 H53 C5 #12 H51 5 1 5 0 108.589 -0.247 0.000 0.000 0.115 H52 C5 #12 H53 5 1 5 0 109.824 0.988 -0.001 0.000 0.115 H53 C5 #12 H52 5 1 5 0 109.824 0.988 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9255 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O2 #6 C4 #11 H41 25 6 1 5 0 -171.744 0.003 0.000 0.000 0.061 P1 O2 #6 C4 #11 H42 25 6 1 5 0 69.198 0.003 0.000 0.000 0.061 P1 O2 #6 C4 #11 H43 25 6 1 5 0 -52.352 0.002 0.000 0.000 0.061 P1 O3 #7 C5 #12 H51 25 6 1 5 0 -161.597 0.013 0.000 0.000 0.061 P1 O3 #7 C5 #12 H52 25 6 1 5 0 79.802 0.015 0.000 0.000 0.061 P1 O3 #7 C5 #12 H53 25 6 1 5 0 -42.157 0.012 0.000 0.000 0.061 P1 C1 #8 S1 #2 C2 25 1 15 1 0 -67.548 0.015 0.000 0.000 0.400 P1 C1 #8 S3 #4 C3 25 1 15 1 0 68.001 0.017 0.000 0.000 0.400 S1 C1 #8 P1 #1 O1 15 1 25 32 0 67.714 0.012 0.000 0.000 0.300 S1 C1 #8 P1 #1 O2 15 1 25 6 0 -167.070 0.033 0.000 0.000 0.300 S1 C1 #8 P1 #1 O3 15 1 25 6 0 -58.808 0.000 0.000 0.000 0.300 S1 C1 #8 S3 #4 C3 15 1 15 1 0 -62.039 0.001 0.000 0.000 0.400 S1 C2 #9 S2 #3 C3 15 1 15 1 0 70.198 0.028 0.000 0.000 0.400 S2 C2 #9 S1 #2 C1 15 1 15 1 0 -67.066 0.014 0.000 0.000 0.400 S2 C3 #10 S3 #4 C1 15 1 15 1 0 66.074 0.010 0.000 0.000 0.400 S3 C1 #8 P1 #1 O1 15 1 25 32 0 -63.270 0.002 0.000 0.000 0.300 S3 C1 #8 P1 #1 O2 15 1 25 6 0 61.946 0.001 0.000 0.000 0.300 S3 C1 #8 P1 #1 O3 15 1 25 6 0 170.208 0.019 0.000 0.000 0.300 S3 C1 #8 S1 #2 C2 15 1 15 1 0 62.491 0.002 0.000 0.000 0.400 S3 C3 #10 S2 #3 C2 15 1 15 1 0 -69.674 0.025 0.000 0.000 0.400 O1 P1 #1 O2 #6 C4 32 25 6 1 0 -41.340 1.588 1.205 0.914 0.612 O1 P1 #1 O3 #7 C5 32 25 6 1 0 176.555 0.009 1.205 0.914 0.612 O1 P1 #1 C1 #8 H1 32 25 1 5 0 -177.368 0.001 0.000 -0.130 0.214 O2 P1 #1 O3 #7 C5 6 25 6 1 0 56.241 0.008 0.000 0.000 0.777 O2 P1 #1 C1 #8 H1 6 25 1 5 0 -52.152 0.021 0.000 0.000 0.495 O3 P1 #1 O2 #6 C4 6 25 6 1 0 78.703 0.172 0.000 0.000 0.777 O3 P1 #1 C1 #8 H1 6 25 1 5 0 56.110 0.005 0.000 0.000 0.495 C1 P1 #1 O2 #6 C4 1 25 6 1 0 -169.271 0.012 -1.704 -0.452 0.556 C1 P1 #1 O3 #7 C5 1 25 6 1 0 -54.133 -1.635 -1.704 -0.452 0.556 C1 S1 #2 C2 #9 H21 1 15 1 5 0 176.103 0.005 1.143 -0.231 0.447 C1 S1 #2 C2 #9 H22 1 15 1 5 0 60.252 0.681 1.143 -0.231 0.447 C1 S3 #4 C3 #10 H32 1 15 1 5 0 -61.455 0.667 1.143 -0.231 0.447 C1 S3 #4 C3 #10 H2 1 15 1 5 0 -177.101 0.003 1.143 -0.231 0.447 C2 S1 #2 C1 #8 H1 1 15 1 5 0 176.863 0.003 1.143 -0.231 0.447 C2 S2 #3 C3 #10 H32 1 15 1 5 0 58.344 0.705 1.143 -0.231 0.447 C2 S2 #3 C3 #10 H2 1 15 1 5 0 173.635 0.013 1.143 -0.231 0.447 C3 S2 #3 C2 #9 H21 1 15 1 5 0 -173.091 0.015 1.143 -0.231 0.447 C3 S2 #3 C2 #9 H22 1 15 1 5 0 -57.544 0.716 1.143 -0.231 0.447 C3 S3 #4 C1 #8 H1 1 15 1 5 0 -176.812 0.003 1.143 -0.231 0.447 TOTAL TORSION STRAIN ENERGY = 3.2204 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -21.379 5.822 26.751 -20.929 -27.499 0.298 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #3 P1 #1 4.312 -0.217 0.126 -0.343 -43.504 4.109 0.236 O1 #5 S1 #2 3.591 0.028 0.575 -0.547 22.025 4.075 0.120 O1 #5 S2 #3 3.994 -0.119 0.155 -0.274 26.438 4.075 0.120 O1 #5 S3 #4 3.547 0.072 0.665 -0.592 22.293 4.075 0.120 O2 #6 S1 #2 4.335 -0.101 0.049 -0.151 14.400 4.057 0.117 O2 #6 S3 #4 3.356 0.364 1.165 -0.800 18.541 4.057 0.117 O3 #7 S1 #2 3.366 0.340 1.124 -0.784 18.484 4.057 0.117 O3 #7 S3 #4 4.369 -0.099 0.045 -0.143 14.290 4.057 0.117 C1 #8 S2 #3 3.413 0.522 1.478 -0.956 -15.217 4.180 0.128 C2 #9 P1 #1 3.423 -0.006 0.550 -0.556 40.979 3.842 0.131 C2 #9 S3 #4 3.400 0.563 1.543 -0.980 -15.275 4.180 0.128 C2 #9 O1 #5 3.212 0.122 0.530 -0.408 -32.777 3.795 0.069 C2 #9 O3 #7 4.123 -0.054 0.021 -0.076 -20.176 3.771 0.068 C3 #10 P1 #1 3.437 -0.017 0.524 -0.541 40.819 3.842 0.131 C3 #10 S1 #2 3.401 0.560 1.537 -0.978 -15.270 4.180 0.128 C3 #10 O1 #5 3.184 0.154 0.587 -0.432 -33.066 3.795 0.069 C3 #10 O2 #6 4.167 -0.052 0.019 -0.071 -19.967 3.771 0.068 C4 #11 S3 #4 4.580 -0.102 0.039 -0.141 -9.238 4.180 0.128 C4 #11 O1 #5 2.980 0.556 1.218 -0.662 -16.109 3.795 0.069 C4 #11 O3 #7 3.172 0.142 0.560 -0.418 -11.929 3.771 0.068 C4 #11 C1 #8 4.043 -0.066 0.048 -0.114 7.838 3.938 0.068 C5 #12 S1 #2 3.819 -0.065 0.398 -0.462 -11.056 4.180 0.128 C5 #12 S3 #4 4.842 -0.079 0.019 -0.098 -8.743 4.180 0.128 C5 #12 O1 #5 3.898 -0.067 0.049 -0.116 -12.365 3.795 0.069 C5 #12 O2 #6 2.999 0.446 1.047 -0.601 -12.607 3.771 0.068 C5 #12 C1 #8 3.195 0.313 0.840 -0.527 9.886 3.938 0.068 C5 #12 C4 #11 3.762 -0.062 0.121 -0.183 6.830 3.938 0.068 H1 #13 S2 #3 4.362 -0.033 0.011 -0.045 0.000 3.929 0.044 H1 #13 O1 #5 3.668 -0.028 0.011 -0.039 0.000 3.368 0.034 H1 #13 O2 #6 2.817 0.060 0.268 -0.207 0.000 3.325 0.035 H1 #13 O3 #7 2.896 0.021 0.194 -0.174 0.000 3.325 0.035 H1 #13 C2 #9 3.735 -0.027 0.017 -0.044 0.000 3.599 0.028 H1 #13 C3 #10 3.734 -0.027 0.017 -0.044 0.000 3.599 0.028 H1 #13 C5 #12 2.820 0.235 0.508 -0.273 0.000 3.599 0.028 H21 #14 C1 #8 3.746 -0.026 0.017 -0.043 0.000 3.599 0.028 H21 #14 C3 #10 3.701 -0.027 0.020 -0.047 0.000 3.599 0.028 H22 #15 P1 #1 3.010 0.032 0.326 -0.294 0.000 3.449 0.061 H22 #15 S3 #4 3.736 -0.039 0.084 -0.124 0.000 3.929 0.044 H22 #15 O1 #5 2.419 0.913 1.498 -0.585 0.000 3.368 0.034 H22 #15 C1 #8 3.000 0.074 0.257 -0.183 0.000 3.599 0.028 H22 #15 C3 #10 2.902 0.145 0.372 -0.227 0.000 3.599 0.028 H32 #16 P1 #1 3.038 0.015 0.291 -0.277 0.000 3.449 0.061 H32 #16 S1 #2 3.752 -0.040 0.080 -0.120 0.000 3.929 0.044 H32 #16 O1 #5 2.393 1.031 1.658 -0.626 0.000 3.368 0.034 H32 #16 C1 #8 3.019 0.063 0.239 -0.176 0.000 3.599 0.028 H32 #16 C2 #9 2.908 0.140 0.364 -0.224 0.000 3.599 0.028 H32 #16 H22 #15 2.651 -0.002 0.089 -0.090 0.000 2.970 0.022 H41 #17 P1 #1 3.514 -0.060 0.048 -0.107 0.000 3.449 0.061 H42 #18 P1 #1 2.902 0.125 0.497 -0.372 0.000 3.449 0.061 H42 #18 O1 #5 2.763 0.128 0.377 -0.249 0.000 3.368 0.034 H43 #19 P1 #1 2.777 0.321 0.815 -0.495 0.000 3.449 0.061 H43 #19 O1 #5 3.107 -0.022 0.095 -0.117 0.000 3.368 0.034 H43 #19 O3 #7 2.814 0.062 0.271 -0.209 0.000 3.325 0.035 H43 #19 C5 #12 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028 H51 #20 P1 #1 3.524 -0.059 0.046 -0.105 0.000 3.449 0.061 H52 #21 P1 #1 3.046 0.010 0.283 -0.272 0.000 3.449 0.061 H52 #21 S1 #2 3.257 0.133 0.434 -0.301 0.000 3.929 0.044 H52 #21 O2 #6 3.647 -0.028 0.011 -0.039 0.000 3.325 0.035 H52 #21 C1 #8 2.992 0.078 0.265 -0.186 0.000 3.599 0.028 H52 #21 H1 #13 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H53 #22 P1 #1 2.790 0.295 0.776 -0.480 0.000 3.449 0.061 H53 #22 S1 #2 4.360 -0.033 0.011 -0.045 0.000 3.929 0.044 H53 #22 O2 #6 2.544 0.420 0.820 -0.400 0.000 3.325 0.035 H53 #22 C1 #8 3.320 -0.018 0.077 -0.095 0.000 3.599 0.028 H53 #22 C4 #11 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028 H53 #22 H1 #13 2.755 -0.015 0.055 -0.070 0.000 2.970 0.022 H2 #23 C1 #8 3.751 -0.026 0.016 -0.043 0.000 3.599 0.028 H2 #23 C2 #9 3.701 -0.027 0.020 -0.047 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRANS-GUANIDINO-DITHIOFORMIC ACID S-METHYL ESTER 981051408 New Structure Name/Conformational Index: COXZEU ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S=C N1 #3 N=C N2 #4 NC=N N3 #5 NC=N C1 #6 CGD C2 #7 CSS C3 #8 CR H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HNCN H5 #13 HNCN H6 #14 HNCN H7 #15 HNCN OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 16 N1 #3 9 N2 #4 40 N3 #5 40 C1 #6 3 C2 #7 3 C3 #8 1 H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 28 H5 #13 28 H6 #14 28 H7 #15 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 S2 #2 -0.380 N1 #3 -0.661 N2 #4 -0.850 N3 #5 -0.850 C1 #6 0.550 C2 #7 0.732 C3 #8 0.230 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.400 H5 #13 0.400 H6 #14 0.400 H7 #15 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -142.02635 Bond Stretching 0.62356 Angle Bending 5.60233 Out-of-Plane Bending -2.09270 Stretch-Bend 0.04793 Bond Torsion Rotatable Bonds 15.06572 Ring Bonds 0.00000 Total Torsion 15.06572 Nonbonded vdW Repulsion 13.56153 vdW Attraction -8.98780 Net vdW 4.57372 Electrostatic -165.84691 RMS gradient = 3.45E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #7 15 3 0 1.776 1.748 0.028 0.189 3.536 S1 #1 C3 #8 15 1 0 1.806 1.805 0.001 0.000 2.893 S2 #2 C2 #7 16 3 0 1.684 1.665 0.019 0.115 4.735 N1 #3 C1 #6 9 3 0 1.287 1.290 -0.003 0.006 10.077 N1 #3 C2 #7 9 3 1 1.372 1.364 0.008 0.025 6.273 N2 #4 C1 #6 40 3 0 1.353 1.370 -0.017 0.131 6.110 N2 #4 H4 #12 40 28 0 1.015 1.018 -0.003 0.005 6.576 N2 #4 H6 #14 40 28 0 1.014 1.018 -0.004 0.006 6.576 N3 #5 C1 #6 40 3 0 1.353 1.370 -0.017 0.137 6.110 N3 #5 H5 #13 40 28 0 1.014 1.018 -0.004 0.008 6.576 N3 #5 H7 #15 40 28 0 1.016 1.018 -0.002 0.001 6.576 C3 #8 H1 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #8 H2 #10 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #8 H3 #11 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.6236 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 3 15 1 0 99.003 97.326 1.677 0.081 1.325 C1 N1 #3 C2 3 9 3 1 118.326 111.488 6.838 1.175 1.204 C1 N2 #4 H4 3 40 28 0 115.687 114.808 0.879 0.012 0.700 C1 N2 #4 H6 3 40 28 0 112.935 114.808 -1.873 0.055 0.700 H4 N2 #4 H6 28 40 28 0 110.653 109.160 1.493 0.027 0.560 C1 N3 #5 H5 3 40 28 0 112.363 114.808 -2.445 0.093 0.700 C1 N3 #5 H7 3 40 28 0 110.532 114.808 -4.276 0.289 0.700 H5 N3 #5 H7 28 40 28 0 110.103 109.160 0.943 0.011 0.560 N1 C1 #6 N2 9 3 40 0 130.422 128.078 2.344 0.100 0.844 N1 C1 #6 N3 9 3 40 0 119.912 128.078 -8.166 1.304 0.844 N2 C1 #6 N3 40 3 40 0 109.666 117.002 -7.336 1.421 1.146 S1 C2 #7 S2 15 3 16 0 119.047 124.329 -5.282 0.622 0.981 S1 C2 #7 N1 15 3 9 1 117.003 118.787 -1.784 0.074 1.042 S2 C2 #7 N1 16 3 9 1 123.939 127.665 -3.726 0.292 0.936 S1 C3 #8 H1 15 1 5 0 110.642 109.609 1.033 0.013 0.576 S1 C3 #8 H2 15 1 5 0 109.114 109.609 -0.495 0.003 0.576 S1 C3 #8 H3 15 1 5 0 110.845 109.609 1.236 0.019 0.576 H1 C3 #8 H2 5 1 5 0 108.446 108.836 -0.390 0.002 0.516 H1 C3 #8 H3 5 1 5 0 109.490 108.836 0.654 0.005 0.516 H2 C3 #8 H3 5 1 5 0 108.236 108.836 -0.600 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 5.6023 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 3 15 1 0 99.003 1.677 0.028 0.035 0.300 C3 S1 #1 C2 1 15 3 0 99.003 1.677 0.001 0.001 0.300 C1 N1 #3 C2 3 9 3 1 118.326 6.838 -0.003 -0.015 0.300 C2 N1 #3 C1 3 9 3 1 118.326 6.838 0.008 0.039 0.300 C1 N2 #4 H4 3 40 28 0 115.687 0.879 -0.017 -0.009 0.228 H4 N2 #4 C1 28 40 3 0 115.687 0.879 -0.003 -0.001 0.104 C1 N2 #4 H6 3 40 28 0 112.935 -1.873 -0.017 0.018 0.228 H6 N2 #4 C1 28 40 3 0 112.935 -1.873 -0.004 0.002 0.104 H4 N2 #4 H6 28 40 28 0 110.653 1.493 -0.003 -0.001 0.094 H6 N2 #4 H4 28 40 28 0 110.653 1.493 -0.004 -0.001 0.094 C1 N3 #5 H5 3 40 28 0 112.363 -2.445 -0.017 0.024 0.228 H5 N3 #5 C1 28 40 3 0 112.363 -2.445 -0.004 0.003 0.104 C1 N3 #5 H7 3 40 28 0 110.532 -4.276 -0.017 0.042 0.228 H7 N3 #5 C1 28 40 3 0 110.532 -4.276 -0.002 0.002 0.104 H5 N3 #5 H7 28 40 28 0 110.103 0.943 -0.004 -0.001 0.094 H7 N3 #5 H5 28 40 28 0 110.103 0.943 -0.002 0.000 0.094 N1 C1 #6 N2 9 3 40 0 130.422 2.344 -0.003 -0.012 0.680 N2 C1 #6 N1 40 3 9 0 130.422 2.344 -0.017 -0.026 0.260 N1 C1 #6 N3 9 3 40 0 119.912 -8.166 -0.003 0.041 0.680 N3 C1 #6 N1 40 3 9 0 119.912 -8.166 -0.017 0.092 0.260 N2 C1 #6 N3 40 3 40 0 109.666 -7.336 -0.017 0.151 0.482 N3 C1 #6 N2 40 3 40 0 109.666 -7.336 -0.017 0.154 0.482 S1 C2 #7 S2 15 3 16 0 119.047 -5.282 0.028 -0.186 0.500 S2 C2 #7 S1 16 3 15 0 119.047 -5.282 0.019 -0.124 0.500 S1 C2 #7 N1 15 3 9 1 117.003 -1.784 0.028 -0.063 0.500 N1 C2 #7 S1 9 3 15 1 117.003 -1.784 0.008 -0.010 0.300 S2 C2 #7 N1 16 3 9 1 123.939 -3.726 0.019 -0.088 0.500 N1 C2 #7 S2 9 3 16 1 123.939 -3.726 0.008 -0.021 0.300 S1 C3 #8 H1 15 1 5 0 110.642 1.033 0.001 0.001 0.255 H1 C3 #8 S1 5 1 15 0 110.642 1.033 0.000 0.000 0.018 S1 C3 #8 H2 15 1 5 0 109.114 -0.495 0.001 0.000 0.255 H2 C3 #8 S1 5 1 15 0 109.114 -0.495 0.000 0.000 0.018 S1 C3 #8 H3 15 1 5 0 110.845 1.236 0.001 0.001 0.255 H3 C3 #8 S1 5 1 15 0 110.845 1.236 0.000 0.000 0.018 H1 C3 #8 H2 5 1 5 0 108.446 -0.390 0.000 0.000 0.115 H2 C3 #8 H1 5 1 5 0 108.446 -0.390 0.000 0.000 0.115 H1 C3 #8 H3 5 1 5 0 109.490 0.654 0.000 0.000 0.115 H3 C3 #8 H1 5 1 5 0 109.490 0.654 0.000 0.000 0.115 H2 C3 #8 H3 5 1 5 0 108.236 -0.600 0.000 0.000 0.115 H3 C3 #8 H2 5 1 5 0 108.236 -0.600 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0479 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N2 H4 H6 #14 3 40 28 28 -45.751 -0.321 -0.007 C1 N2 H6 H4 #12 3 40 28 28 44.502 -0.304 -0.007 H4 N2 H6 C1 #6 28 40 28 3 -43.619 -0.292 -0.007 C1 N3 H5 H7 #15 3 40 28 28 51.401 -0.405 -0.007 C1 N3 H7 H5 #13 3 40 28 28 -50.514 -0.392 -0.007 H5 N3 H7 C1 #6 28 40 28 3 50.322 -0.389 -0.007 N1 C1 N2 N3 #5 9 3 40 40 0.292 0.000 0.057 N1 C1 N3 N2 #4 9 3 40 40 -0.257 0.000 0.057 N2 C1 N3 N1 #3 40 3 40 9 0.236 0.000 0.057 S1 C2 S2 N1 #3 15 3 16 9 1.052 0.003 0.130 S1 C2 N1 S2 #2 15 3 9 16 -1.032 0.003 0.130 S2 C2 N1 S1 #1 16 3 9 15 1.108 0.004 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.0927 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #7 N1 #3 C1 15 3 9 3 1 -82.751 1.771 0.000 1.800 0.000 S2 C2 #7 S1 #1 C3 16 3 15 1 0 134.003 0.736 0.000 1.423 0.000 S2 C2 #7 N1 #3 C1 16 3 9 3 1 98.493 1.761 0.000 1.800 0.000 N1 C1 #6 N2 #4 H4 9 3 40 28 0 15.280 1.419 1.496 4.369 -0.417 N1 C1 #6 N2 #4 H6 9 3 40 28 0 144.220 1.364 1.496 4.369 -0.417 N1 C1 #6 N3 #5 H5 9 3 40 28 0 134.248 2.106 1.496 4.369 -0.417 N1 C1 #6 N3 #5 H7 9 3 40 28 0 10.816 1.252 1.496 4.369 -0.417 N1 C2 #7 S1 #1 C3 9 3 15 1 2 -44.816 0.707 0.000 1.423 0.000 N2 C1 #6 N1 #3 C2 40 3 9 3 0 1.121 0.006 0.000 16.000 0.000 N2 C1 #6 N3 #5 H5 40 3 40 28 0 -45.479 1.859 0.178 3.149 0.778 N2 C1 #6 N3 #5 H7 40 3 40 28 0 -168.912 0.182 0.178 3.149 0.778 N3 C1 #6 N1 #3 C2 40 3 9 3 0 -178.542 0.010 0.000 16.000 0.000 N3 C1 #6 N2 #4 H4 40 3 40 28 0 -165.031 0.327 0.178 3.149 0.778 N3 C1 #6 N2 #4 H6 40 3 40 28 0 -36.090 1.521 0.178 3.149 0.778 C2 S1 #1 C3 #8 H1 3 15 1 5 0 -53.494 0.011 0.000 0.000 0.400 C2 S1 #1 C3 #8 H2 3 15 1 5 0 -172.729 0.014 0.000 0.000 0.400 C2 S1 #1 C3 #8 H3 3 15 1 5 0 68.170 0.018 0.000 0.000 0.400 TOTAL TORSION STRAIN ENERGY = 15.0657 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -146.207 4.574 13.562 -8.988 -165.847 15.066 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 S1 #1 3.535 0.208 0.960 -0.752 29.208 4.162 0.130 N2 #4 S2 #2 3.826 0.040 0.595 -0.555 27.671 4.358 0.119 N3 #5 S1 #1 4.544 -0.105 0.042 -0.146 22.797 4.162 0.130 N3 #5 S2 #2 4.689 -0.101 0.046 -0.147 22.631 4.358 0.119 C1 #6 S1 #1 3.333 0.873 2.029 -1.156 -15.020 4.198 0.129 C1 #6 S2 #2 3.499 0.752 1.794 -1.042 -14.667 4.387 0.120 C2 #7 N2 #4 2.821 1.908 3.112 -1.204 -53.978 3.938 0.070 C2 #7 N3 #5 3.534 -0.014 0.269 -0.282 -43.241 3.938 0.070 C3 #8 S2 #2 4.156 -0.104 0.225 -0.329 -5.176 4.372 0.118 C3 #8 N1 #3 2.962 0.810 1.591 -0.780 -12.572 3.867 0.069 C3 #8 N2 #4 4.384 -0.050 0.016 -0.066 -14.643 3.914 0.070 C3 #8 C1 #6 3.742 -0.058 0.139 -0.196 11.076 3.961 0.068 H1 #9 S2 #2 4.035 -0.037 0.056 -0.093 0.000 4.159 0.038 H1 #9 N1 #3 3.059 0.012 0.159 -0.147 0.000 3.489 0.031 H1 #9 C2 #7 2.844 0.233 0.502 -0.269 0.000 3.633 0.027 H2 #10 C2 #7 3.702 -0.027 0.022 -0.049 0.000 3.633 0.027 H3 #11 S2 #2 4.599 -0.029 0.010 -0.039 0.000 4.159 0.038 H3 #11 N1 #3 2.732 0.263 0.568 -0.305 0.000 3.489 0.031 H3 #11 N3 #5 3.846 -0.025 0.011 -0.036 0.000 3.563 0.030 H3 #11 C1 #6 3.255 -0.004 0.108 -0.112 0.000 3.633 0.027 H3 #11 C2 #7 2.984 0.100 0.297 -0.197 0.000 3.633 0.027 H4 #12 S1 #1 2.936 -0.027 0.016 -0.043 -16.504 2.793 0.030 H4 #12 N1 #3 2.640 -0.017 0.012 -0.029 -24.476 2.561 0.018 H4 #12 C2 #7 2.550 0.336 0.684 -0.348 37.399 3.299 0.033 H5 #13 N2 #4 2.375 -0.009 0.054 -0.063 -34.921 2.602 0.017 H6 #14 N3 #5 2.330 -0.003 0.068 -0.071 -35.583 2.602 0.017 H6 #14 H5 #13 2.375 -0.009 0.071 -0.081 21.908 2.614 0.022 H7 #15 N1 #3 2.365 -0.011 0.048 -0.059 -27.271 2.561 0.018 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-PHENYL-2,2-AZIRIDINEDICARBOXAMIDE (MONOCLINIC FORM) 981051408 New Structure Name/Conformational Index: COYMOS RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O N3 #5 NC=C C1 #6 C=ON C2 #7 C=ON C3 #8 CR3R C4 #9 CR3R C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 CB H11 #16 HNCO H21 #17 HNCO H12 #18 HNCO H22 #19 HNCO H13 #20 HC H23 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10 N3 #5 40 C1 #6 3 C2 #7 3 C3 #8 22 C4 #9 22 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 37 H11 #16 28 H21 #17 28 H12 #18 28 H22 #19 28 H13 #20 5 H23 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H11 #16 0.000 H21 #17 0.000 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000 H23 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.800 N2 #4 -0.800 N3 #5 -0.438 C1 #6 0.630 C2 #7 0.630 C3 #8 -0.031 C4 #9 0.169 C5 #10 0.100 C6 #11 -0.150 C7 #12 -0.150 C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 H11 #16 0.370 H21 #17 0.370 H12 #18 0.370 H22 #19 0.370 H13 #20 0.100 H23 #21 0.100 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 H10 #26 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 2.84236 Bond Stretching 2.84052 Angle Bending 7.63151 Out-of-Plane Bending -2.26738 Stretch-Bend 0.16873 Bond Torsion Rotatable Bonds 13.24123 Ring Bonds 4.22477 Total Torsion 17.46600 Nonbonded vdW Repulsion 49.29941 vdW Attraction -27.34287 Net vdW 21.95654 Electrostatic -44.95355 RMS gradient = 2.63E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #6 7 3 0 1.226 1.222 0.004 0.013 12.950 O2 #2 C2 #7 7 3 0 1.224 1.222 0.002 0.003 12.950 N1 #3 C1 #6 10 3 0 1.369 1.369 0.000 0.000 5.829 N1 #3 H11 #16 10 28 0 1.011 1.015 -0.004 0.007 6.663 N1 #3 H21 #17 10 28 0 1.011 1.015 -0.004 0.007 6.663 N2 #4 C2 #7 10 3 0 1.370 1.369 0.001 0.000 5.829 N2 #4 H12 #18 10 28 0 1.013 1.015 -0.002 0.002 6.663 N2 #4 H22 #19 10 28 0 1.011 1.015 -0.004 0.007 6.663 N3 #5 C3 #8 40 22 0 1.457 1.459 -0.002 0.001 4.188 N3 #5 C4 #9 40 22 0 1.507 1.459 0.048 0.632 4.188 N3 #5 C5 #10 40 37 0 1.418 1.398 0.020 0.174 6.168 C1 #6 C4 #9 3 22 0 1.493 1.465 0.028 0.245 4.593 C2 #7 C4 #9 3 22 0 1.497 1.465 0.032 0.321 4.593 C3 #8 C4 #9 22 22 0 1.514 1.499 0.015 0.062 3.969 C3 #8 H13 #20 22 5 0 1.083 1.082 0.001 0.000 5.191 C3 #8 H23 #21 22 5 0 1.080 1.082 -0.002 0.002 5.191 C5 #10 C6 #11 37 37 0 1.405 1.374 0.031 0.372 5.573 C5 #10 C10 #15 37 37 0 1.401 1.374 0.027 0.286 5.573 C6 #11 C7 #12 37 37 0 1.397 1.374 0.023 0.207 5.573 C6 #11 H6 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #12 C8 #13 37 37 0 1.391 1.374 0.017 0.107 5.573 C7 #12 H7 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C8 #13 C9 #14 37 37 0 1.392 1.374 0.018 0.123 5.573 C8 #13 H8 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #14 C10 #15 37 37 0 1.400 1.374 0.026 0.251 5.573 C9 #14 H9 #25 37 5 0 1.087 1.084 0.003 0.005 5.306 C10 #15 H10 #26 37 5 0 1.087 1.084 0.003 0.003 5.306 TOTAL BOND STRAIN ENERGY = 2.8405 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 H11 3 10 28 0 116.730 120.277 -3.547 0.162 0.575 C1 N1 #3 H21 3 10 28 0 120.797 120.277 0.520 0.003 0.575 H11 N1 #3 H21 28 10 28 0 118.076 115.630 2.446 0.056 0.435 C2 N2 #4 H12 3 10 28 0 118.203 120.277 -2.074 0.055 0.575 C2 N2 #4 H22 3 10 28 0 116.667 120.277 -3.610 0.168 0.575 H12 N2 #4 H22 28 10 28 0 118.586 115.630 2.956 0.082 0.435 C3 N3 #5 C4 22 40 22 3 61.395 57.777 3.618 0.057 0.204 C3 N3 #5 C5 22 40 37 0 120.961 114.220 6.741 1.012 1.066 C4 N3 #5 C5 22 40 37 0 121.614 114.220 7.394 1.212 1.066 O1 C1 #6 N1 7 3 10 0 121.642 127.152 -5.510 0.627 0.907 O1 C1 #6 C4 7 3 22 0 122.043 121.851 0.192 0.001 1.093 N1 C1 #6 C4 10 3 22 0 116.281 113.651 2.630 0.160 1.076 O2 C2 #7 N2 7 3 10 0 121.809 127.152 -5.343 0.589 0.907 O2 C2 #7 C4 7 3 22 0 122.305 121.851 0.454 0.005 1.093 N2 C2 #7 C4 10 3 22 0 115.869 113.651 2.218 0.114 1.076 N3 C3 #8 C4 40 22 22 3 60.916 61.163 -0.247 0.000 0.178 N3 C3 #8 H13 40 22 5 0 113.351 112.855 0.496 0.004 0.653 N3 C3 #8 H23 40 22 5 0 118.367 112.855 5.512 0.418 0.653 C4 C3 #8 H13 22 22 5 0 118.553 117.875 0.678 0.006 0.583 C4 C3 #8 H23 22 22 5 0 119.488 117.875 1.613 0.033 0.583 H13 C3 #8 H23 5 22 5 0 115.100 114.938 0.162 0.000 0.242 N3 C4 #9 C1 40 22 3 0 119.447 114.288 5.159 0.581 1.033 N3 C4 #9 C2 40 22 3 0 114.329 114.288 0.041 0.000 1.033 N3 C4 #9 C3 40 22 22 3 57.689 61.163 -3.474 0.048 0.178 C1 C4 #9 C2 3 22 3 0 117.445 122.977 -5.532 0.571 0.819 C1 C4 #9 C3 3 22 22 0 118.206 119.252 -1.046 0.021 0.861 C2 C4 #9 C3 3 22 22 0 116.200 119.252 -3.052 0.180 0.861 N3 C5 #10 C6 40 37 37 0 116.263 121.633 -5.370 0.685 1.045 N3 C5 #10 C10 40 37 37 0 126.059 121.633 4.426 0.435 1.045 C6 C5 #10 C10 37 37 37 0 117.673 119.977 -2.304 0.079 0.669 C5 C6 #11 C7 37 37 37 0 121.480 119.977 1.503 0.033 0.669 C5 C6 #11 H6 37 37 5 0 119.644 120.571 -0.927 0.011 0.563 C7 C6 #11 H6 37 37 5 0 118.874 120.571 -1.697 0.036 0.563 C6 C7 #12 C8 37 37 37 0 119.867 119.977 -0.110 0.000 0.669 C6 C7 #12 H7 37 37 5 0 120.024 120.571 -0.547 0.004 0.563 C8 C7 #12 H7 37 37 5 0 120.108 120.571 -0.463 0.003 0.563 C7 C8 #13 C9 37 37 37 0 119.672 119.977 -0.305 0.001 0.669 C7 C8 #13 H8 37 37 5 0 120.210 120.571 -0.361 0.002 0.563 C9 C8 #13 H8 37 37 5 0 120.117 120.571 -0.454 0.003 0.563 C8 C9 #14 C10 37 37 37 0 120.302 119.977 0.325 0.002 0.669 C8 C9 #14 H9 37 37 5 0 119.995 120.571 -0.576 0.004 0.563 C10 C9 #14 H9 37 37 5 0 119.702 120.571 -0.869 0.009 0.563 C5 C10 #15 C9 37 37 37 0 120.999 119.977 1.022 0.015 0.669 C5 C10 #15 H10 37 37 5 0 121.654 120.571 1.083 0.014 0.563 C9 C10 #15 H10 37 37 5 0 117.346 120.571 -3.225 0.131 0.563 TOTAL ANGLE STRAIN ENERGY = 7.6315 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 H11 3 10 28 0 116.730 -3.547 0.000 0.000 0.137 H11 N1 #3 C1 28 10 3 0 116.730 -3.547 -0.004 0.002 0.066 C1 N1 #3 H21 3 10 28 0 120.797 0.520 0.000 0.000 0.137 H21 N1 #3 C1 28 10 3 0 120.797 0.520 -0.004 0.000 0.066 H11 N1 #3 H21 28 10 28 0 118.076 2.446 -0.004 -0.002 0.081 H21 N1 #3 H11 28 10 28 0 118.076 2.446 -0.004 -0.002 0.081 C2 N2 #4 H12 3 10 28 0 118.203 -2.074 0.001 -0.001 0.137 H12 N2 #4 C2 28 10 3 0 118.203 -2.074 -0.002 0.001 0.066 C2 N2 #4 H22 3 10 28 0 116.667 -3.610 0.001 -0.001 0.137 H22 N2 #4 C2 28 10 3 0 116.667 -3.610 -0.004 0.002 0.066 H12 N2 #4 H22 28 10 28 0 118.586 2.956 -0.002 -0.001 0.081 H22 N2 #4 H12 28 10 28 0 118.586 2.956 -0.004 -0.002 0.081 C3 N3 #5 C4 22 40 22 5 61.395 3.618 -0.002 -0.004 0.300 C4 N3 #5 C3 22 40 22 5 61.395 3.618 0.048 0.131 0.300 C3 N3 #5 C5 22 40 37 0 120.961 6.741 -0.002 -0.008 0.300 C5 N3 #5 C3 37 40 22 0 120.961 6.741 0.020 0.103 0.300 C4 N3 #5 C5 22 40 37 0 121.614 7.394 0.048 0.268 0.300 C5 N3 #5 C4 37 40 22 0 121.614 7.394 0.020 0.113 0.300 O1 C1 #6 N1 7 3 10 0 121.642 -5.510 0.004 -0.039 0.771 N1 C1 #6 O1 10 3 7 0 121.642 -5.510 0.000 0.002 0.353 O1 C1 #6 C4 7 3 22 0 122.043 0.192 0.004 0.001 0.300 C4 C1 #6 O1 22 3 7 0 122.043 0.192 0.028 0.004 0.300 N1 C1 #6 C4 10 3 22 0 116.281 2.630 0.000 -0.001 0.300 C4 C1 #6 N1 22 3 10 0 116.281 2.630 0.028 0.055 0.300 O2 C2 #7 N2 7 3 10 0 121.809 -5.343 0.002 -0.018 0.771 N2 C2 #7 O2 10 3 7 0 121.809 -5.343 0.001 -0.004 0.353 O2 C2 #7 C4 7 3 22 0 122.305 0.454 0.002 0.001 0.300 C4 C2 #7 O2 22 3 7 0 122.305 0.454 0.032 0.011 0.300 N2 C2 #7 C4 10 3 22 0 115.869 2.218 0.001 0.001 0.300 C4 C2 #7 N2 22 3 10 0 115.869 2.218 0.032 0.054 0.300 N3 C3 #8 C4 40 22 22 5 60.916 -0.247 -0.002 0.000 0.300 C4 C3 #8 N3 22 22 40 5 60.916 -0.247 0.015 -0.003 0.300 N3 C3 #8 H13 40 22 5 0 113.351 0.496 -0.002 -0.001 0.300 H13 C3 #8 N3 5 22 40 0 113.351 0.496 0.001 0.000 0.100 N3 C3 #8 H23 40 22 5 0 118.367 5.512 -0.002 -0.007 0.300 H23 C3 #8 N3 5 22 40 0 118.367 5.512 -0.002 -0.003 0.100 C4 C3 #8 H13 22 22 5 0 118.553 0.678 0.015 0.003 0.108 H13 C3 #8 C4 5 22 22 0 118.553 0.678 0.001 0.000 0.181 C4 C3 #8 H23 22 22 5 0 119.488 1.613 0.015 0.007 0.108 H23 C3 #8 C4 5 22 22 0 119.488 1.613 -0.002 -0.002 0.181 H13 C3 #8 H23 5 22 5 0 115.100 0.162 0.001 0.000 0.254 H23 C3 #8 H13 5 22 5 0 115.100 0.162 -0.002 0.000 0.254 N3 C4 #9 C1 40 22 3 0 119.447 5.159 0.048 0.187 0.300 C1 C4 #9 N3 3 22 40 0 119.447 5.159 0.028 0.109 0.300 N3 C4 #9 C2 40 22 3 0 114.329 0.041 0.048 0.001 0.300 C2 C4 #9 N3 3 22 40 0 114.329 0.041 0.032 0.001 0.300 N3 C4 #9 C3 40 22 22 5 57.689 -3.474 0.048 -0.126 0.300 C3 C4 #9 N3 22 22 40 5 57.689 -3.474 0.015 -0.039 0.300 C1 C4 #9 C2 3 22 3 0 117.445 -5.532 0.028 -0.117 0.300 C2 C4 #9 C1 3 22 3 0 117.445 -5.532 0.032 -0.134 0.300 C1 C4 #9 C3 3 22 22 0 118.206 -1.046 0.028 -0.022 0.300 C3 C4 #9 C1 22 22 3 0 118.206 -1.046 0.015 -0.012 0.300 C2 C4 #9 C3 3 22 22 0 116.200 -3.052 0.032 -0.074 0.300 C3 C4 #9 C2 22 22 3 0 116.200 -3.052 0.015 -0.034 0.300 N3 C5 #10 C6 40 37 37 0 116.263 -5.370 0.020 -0.246 0.901 C6 C5 #10 N3 37 37 40 0 116.263 -5.370 0.031 -0.182 0.429 N3 C5 #10 C10 40 37 37 0 126.059 4.426 0.020 0.203 0.901 C10 C5 #10 N3 37 37 40 0 126.059 4.426 0.027 0.131 0.429 C6 C5 #10 C10 37 37 37 0 117.673 -2.304 0.031 0.075 -0.411 C10 C5 #10 C6 37 37 37 0 117.673 -2.304 0.027 0.065 -0.411 C5 C6 #11 C7 37 37 37 0 121.480 1.503 0.031 -0.049 -0.411 C7 C6 #11 C5 37 37 37 0 121.480 1.503 0.023 -0.036 -0.411 C5 C6 #11 H6 37 37 5 0 119.644 -0.927 0.031 -0.018 0.250 H6 C6 #11 C5 5 37 37 0 119.644 -0.927 0.004 -0.002 0.279 C7 C6 #11 H6 37 37 5 0 118.874 -1.697 0.023 -0.025 0.250 H6 C6 #11 C7 5 37 37 0 118.874 -1.697 0.004 -0.004 0.279 C6 C7 #12 C8 37 37 37 0 119.867 -0.110 0.023 0.003 -0.411 C8 C7 #12 C6 37 37 37 0 119.867 -0.110 0.017 0.002 -0.411 C6 C7 #12 H7 37 37 5 0 120.024 -0.547 0.023 -0.008 0.250 H7 C7 #12 C6 5 37 37 0 120.024 -0.547 0.003 -0.001 0.279 C8 C7 #12 H7 37 37 5 0 120.108 -0.463 0.017 -0.005 0.250 H7 C7 #12 C8 5 37 37 0 120.108 -0.463 0.003 -0.001 0.279 C7 C8 #13 C9 37 37 37 0 119.672 -0.305 0.017 0.005 -0.411 C9 C8 #13 C7 37 37 37 0 119.672 -0.305 0.018 0.006 -0.411 C7 C8 #13 H8 37 37 5 0 120.210 -0.361 0.017 -0.004 0.250 H8 C8 #13 C7 5 37 37 0 120.210 -0.361 0.003 -0.001 0.279 C9 C8 #13 H8 37 37 5 0 120.117 -0.454 0.018 -0.005 0.250 H8 C8 #13 C9 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279 C8 C9 #14 C10 37 37 37 0 120.302 0.325 0.018 -0.006 -0.411 C10 C9 #14 C8 37 37 37 0 120.302 0.325 0.026 -0.009 -0.411 C8 C9 #14 H9 37 37 5 0 119.995 -0.576 0.018 -0.006 0.250 H9 C9 #14 C8 5 37 37 0 119.995 -0.576 0.003 -0.001 0.279 C10 C9 #14 H9 37 37 5 0 119.702 -0.869 0.026 -0.014 0.250 H9 C9 #14 C10 5 37 37 0 119.702 -0.869 0.003 -0.002 0.279 C5 C10 #15 C9 37 37 37 0 120.999 1.022 0.027 -0.029 -0.411 C9 C10 #15 C5 37 37 37 0 120.999 1.022 0.026 -0.027 -0.411 C5 C10 #15 H10 37 37 5 0 121.654 1.083 0.027 0.019 0.250 H10 C10 #15 C5 5 37 37 0 121.654 1.083 0.003 0.002 0.279 C9 C10 #15 H10 37 37 5 0 117.346 -3.225 0.026 -0.052 0.250 H10 C10 #15 C9 5 37 37 0 117.346 -3.225 0.003 -0.006 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1687 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 H11 H21 #17 3 10 28 28 20.438 -0.174 -0.019 C1 N1 H21 H11 #16 3 10 28 28 -21.289 -0.189 -0.019 H11 N1 H21 C1 #6 28 10 28 3 20.699 -0.178 -0.019 C2 N2 H12 H22 #19 3 10 28 28 25.440 -0.270 -0.019 C2 N2 H22 H12 #18 3 10 28 28 -25.064 -0.262 -0.019 H12 N2 H22 C2 #7 28 10 28 3 25.539 -0.272 -0.019 C3 N3 C4 C5 #10 22 40 22 37 52.841 -0.306 -0.005 C3 N3 C5 C4 #9 22 40 37 22 -54.681 -0.328 -0.005 C4 N3 C5 C3 #8 22 40 37 22 55.246 -0.335 -0.005 O1 C1 N1 C4 #9 7 3 10 22 1.861 0.010 0.130 O1 C1 C4 N1 #3 7 3 22 10 -1.869 0.010 0.130 N1 C1 C4 O1 #1 10 3 22 7 1.767 0.009 0.130 O2 C2 N2 C4 #9 7 3 10 22 -1.310 0.005 0.130 O2 C2 C4 N2 #4 7 3 22 10 1.318 0.005 0.130 N2 C2 C4 O2 #2 10 3 22 7 -1.238 0.004 0.130 N3 C5 C6 C10 #15 40 37 37 37 -0.710 0.001 0.046 N3 C5 C10 C6 #11 40 37 37 37 0.788 0.001 0.046 C6 C5 C10 N3 #5 37 37 37 40 -0.719 0.001 0.046 C5 C6 C7 H6 #22 37 37 37 5 0.300 0.000 0.015 C5 C6 H6 C7 #12 37 37 5 37 -0.295 0.000 0.015 C7 C6 H6 C5 #10 37 37 5 37 0.292 0.000 0.015 C6 C7 C8 H7 #23 37 37 37 5 0.337 0.000 0.015 C6 C7 H7 C8 #13 37 37 5 37 -0.337 0.000 0.015 C8 C7 H7 C6 #11 37 37 5 37 0.337 0.000 0.015 C7 C8 C9 H8 #24 37 37 37 5 0.386 0.000 0.015 C7 C8 H8 C9 #14 37 37 5 37 -0.388 0.000 0.015 C9 C8 H8 C7 #12 37 37 5 37 0.387 0.000 0.015 C8 C9 C10 H9 #25 37 37 37 5 0.169 0.000 0.015 C8 C9 H9 C10 #15 37 37 5 37 -0.168 0.000 0.015 C10 C9 H9 C8 #13 37 37 5 37 0.168 0.000 0.015 C5 C10 C9 H10 #26 37 37 37 5 0.311 0.000 0.015 C5 C10 H10 C9 #14 37 37 5 37 -0.313 0.000 0.015 C9 C10 H10 C5 #10 37 37 5 37 0.300 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.2674 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #6 N1 #3 H11 7 3 10 28 0 -7.485 1.077 1.435 4.975 -0.454 O1 C1 #6 N1 #3 H21 7 3 10 28 0 -163.499 0.351 1.435 4.975 -0.454 O1 C1 #6 C4 #9 N3 7 3 22 40 0 104.824 0.714 0.000 0.400 0.400 O1 C1 #6 C4 #9 C2 7 3 22 3 0 -109.456 0.726 0.000 0.400 0.400 O1 C1 #6 C4 #9 C3 7 3 22 22 0 38.011 0.270 0.000 0.400 0.400 O2 C2 #7 N2 #4 H12 7 3 10 28 0 161.571 0.436 1.435 4.975 -0.454 O2 C2 #7 N2 #4 H22 7 3 10 28 0 10.302 1.161 1.435 4.975 -0.454 O2 C2 #7 C4 #9 N3 7 3 22 40 0 -150.311 0.295 0.000 0.400 0.400 O2 C2 #7 C4 #9 C1 7 3 22 3 0 62.255 0.315 0.000 0.400 0.400 O2 C2 #7 C4 #9 C3 7 3 22 22 0 -85.862 0.555 0.000 0.400 0.400 N1 C1 #6 C4 #9 N3 10 3 22 40 0 -73.091 0.000 0.000 0.000 0.000 N1 C1 #6 C4 #9 C2 10 3 22 3 0 72.629 0.000 0.000 0.000 0.000 N1 C1 #6 C4 #9 C3 10 3 22 22 0 -139.904 0.000 0.000 0.000 0.000 N2 C2 #7 C4 #9 N3 10 3 22 40 0 28.225 0.000 0.000 0.000 0.000 N2 C2 #7 C4 #9 C1 10 3 22 3 0 -119.209 0.000 0.000 0.000 0.000 N2 C2 #7 C4 #9 C3 10 3 22 22 0 92.674 0.000 0.000 0.000 0.000 N3 C3 #8 C4 #9 C1 40 22 22 3 0 108.715 0.216 0.000 0.000 0.236 N3 C3 #8 C4 #9 C2 40 22 22 3 0 -103.419 0.194 0.000 0.000 0.236 N3 C4 #9 C3 #8 H13 40 22 22 5 0 102.338 0.189 0.000 0.000 0.236 N3 C4 #9 C3 #8 H23 40 22 22 5 0 -108.061 0.214 0.000 0.000 0.236 N3 C5 #10 C6 #11 C7 40 37 37 37 0 -179.906 0.000 0.000 7.000 0.000 N3 C5 #10 C6 #11 H6 40 37 37 5 0 0.439 0.000 0.000 7.000 0.000 N3 C5 #10 C10 #15 C9 40 37 37 37 0 179.926 0.000 0.000 7.000 0.000 N3 C5 #10 C10 #15 H10 40 37 37 5 0 0.291 0.000 0.000 7.000 0.000 C1 C4 #9 N3 #5 C3 3 22 40 22 0 -106.568 0.262 0.000 0.000 0.297 C1 C4 #9 N3 #5 C5 3 22 40 37 0 4.067 0.294 0.000 0.000 0.297 C1 C4 #9 C3 #8 H13 3 22 22 5 0 -148.947 0.125 0.000 0.000 0.236 C1 C4 #9 C3 #8 H23 3 22 22 5 0 0.654 0.236 0.000 0.000 0.236 C2 C4 #9 N3 #5 C3 3 22 40 22 0 106.700 0.262 0.000 0.000 0.297 C2 C4 #9 N3 #5 C5 3 22 40 37 0 -142.664 0.204 0.000 0.000 0.297 C2 C4 #9 C3 #8 H13 3 22 22 5 0 -1.080 0.236 0.000 0.000 0.236 C2 C4 #9 C3 #8 H23 3 22 22 5 0 148.521 0.127 0.000 0.000 0.236 C3 N3 #5 C5 #10 C6 22 40 37 37 0 -158.541 0.535 0.000 4.000 0.000 C3 N3 #5 C5 #10 C10 22 40 37 37 0 20.581 0.494 0.000 4.000 0.000 C3 C4 #9 N3 #5 C5 22 22 40 37 0 110.636 0.280 0.000 0.000 0.297 C4 N3 #5 C3 #8 H13 22 40 22 5 0 -110.830 0.280 0.000 0.000 0.297 C4 N3 #5 C3 #8 H23 22 40 22 5 0 109.865 0.277 0.000 0.000 0.297 C4 N3 #5 C5 #10 C6 22 40 37 37 0 128.097 2.477 0.000 4.000 0.000 C4 N3 #5 C5 #10 C10 22 40 37 37 0 -52.781 2.537 0.000 4.000 0.000 C4 C1 #6 N1 #3 H11 22 3 10 28 0 170.439 0.166 0.000 6.000 0.000 C4 C1 #6 N1 #3 H21 22 3 10 28 0 14.425 0.372 0.000 6.000 0.000 C4 C2 #7 N2 #4 H12 22 3 10 28 0 -16.972 0.511 0.000 6.000 0.000 C4 C2 #7 N2 #4 H22 22 3 10 28 0 -168.241 0.249 0.000 6.000 0.000 C4 C3 #8 N3 #5 C5 22 22 40 37 0 -111.661 0.283 0.000 0.000 0.297 C5 N3 #5 C3 #8 H13 37 40 22 5 0 137.509 0.239 0.000 0.000 0.297 C5 N3 #5 C3 #8 H23 37 40 22 5 0 -1.796 0.296 0.000 0.000 0.297 C5 C6 #11 C7 #12 C8 37 37 37 37 0 -0.298 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 H7 37 37 37 5 0 -179.909 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 C8 37 37 37 37 0 0.443 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 H9 37 37 37 5 0 -179.752 0.000 0.000 7.000 0.000 C6 C5 #10 C10 #15 C9 37 37 37 37 0 -0.964 0.002 0.000 7.000 0.000 C6 C5 #10 C10 #15 H10 37 37 37 5 0 179.402 0.001 0.000 7.000 0.000 C6 C7 #12 C8 #13 C9 37 37 37 37 0 -0.256 0.000 0.000 7.000 0.000 C6 C7 #12 C8 #13 H8 37 37 37 5 0 -179.810 0.000 0.000 7.000 0.000 C7 C6 #11 C5 #10 C10 37 37 37 37 0 0.896 0.002 0.000 7.000 0.000 C7 C8 #13 C9 #14 C10 37 37 37 37 0 0.186 0.000 0.000 7.000 0.000 C7 C8 #13 C9 #14 H9 37 37 37 5 0 -179.620 0.000 0.000 7.000 0.000 C8 C7 #12 C6 #11 H6 37 37 37 5 0 179.359 0.001 0.000 7.000 0.000 C8 C9 #14 C10 #15 H10 37 37 37 5 0 -179.908 0.000 0.000 7.000 0.000 C9 C8 #13 C7 #12 H7 37 37 37 5 0 179.354 0.001 0.000 7.000 0.000 C10 C5 #10 C6 #11 H6 37 37 37 5 0 -178.759 0.003 0.000 7.000 0.000 C10 C9 #14 C8 #13 H8 37 37 37 5 0 179.740 0.000 0.000 7.000 0.000 H6 C6 #11 C7 #12 H7 5 37 37 5 0 -0.252 0.000 0.000 7.000 0.000 H7 C7 #12 C8 #13 H8 5 37 37 5 0 -0.199 0.000 0.000 7.000 0.000 H8 C8 #13 C9 #14 H9 5 37 37 5 0 -0.066 0.000 0.000 7.000 0.000 H9 C9 #14 C10 #15 H10 5 37 37 5 0 -0.102 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 17.4660 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -9.756 21.957 49.299 -27.343 -44.954 13.241 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.670 -0.070 0.040 -0.110 29.001 3.493 0.076 N1 #3 O2 #2 3.816 -0.068 0.050 -0.118 39.171 3.717 0.070 N2 #4 N1 #3 3.799 -0.071 0.097 -0.168 55.213 3.890 0.072 N3 #5 O1 #1 3.438 -0.046 0.186 -0.233 17.828 3.717 0.070 N3 #5 O2 #2 3.620 -0.068 0.098 -0.166 16.941 3.717 0.070 N3 #5 N1 #3 3.218 0.225 0.719 -0.495 26.703 3.890 0.072 N3 #5 N2 #4 2.792 1.927 3.157 -1.230 30.703 3.890 0.072 C1 #6 O2 #2 3.100 0.240 0.713 -0.473 -28.391 3.776 0.066 C1 #6 N2 #4 3.552 -0.020 0.253 -0.273 -34.853 3.938 0.070 C2 #7 O1 #1 3.434 -0.029 0.215 -0.244 -25.670 3.776 0.066 C2 #7 N1 #3 3.174 0.363 0.928 -0.565 -38.930 3.938 0.070 C3 #8 O1 #1 2.975 0.504 1.121 -0.617 1.455 3.776 0.066 C3 #8 O2 #2 3.265 0.055 0.393 -0.338 1.327 3.776 0.066 C3 #8 N1 #3 3.703 -0.057 0.151 -0.208 1.646 3.938 0.070 C3 #8 N2 #4 3.340 0.116 0.523 -0.407 1.822 3.938 0.070 C5 #10 O1 #1 3.738 -0.055 0.110 -0.165 -4.997 3.916 0.061 C5 #10 N1 #3 3.264 0.363 0.918 -0.556 -8.017 4.055 0.068 C5 #10 N2 #4 3.941 -0.066 0.098 -0.164 -6.656 4.055 0.068 C5 #10 C1 #6 2.987 1.478 2.508 -1.030 5.166 4.095 0.067 C5 #10 C2 #7 3.763 -0.039 0.193 -0.232 4.115 4.095 0.067 C6 #11 N1 #3 4.031 -0.068 0.073 -0.141 9.765 4.055 0.068 C6 #11 N2 #4 4.315 -0.060 0.030 -0.090 9.130 4.055 0.068 C6 #11 C1 #6 4.118 -0.067 0.062 -0.129 -7.529 4.095 0.067 C6 #11 C2 #7 4.552 -0.050 0.017 -0.067 -6.819 4.095 0.067 C6 #11 C3 #8 3.724 -0.029 0.220 -0.249 0.307 4.095 0.067 C6 #11 C4 #9 3.639 0.001 0.290 -0.289 -1.712 4.095 0.067 C7 #12 N3 #5 3.701 -0.033 0.213 -0.246 4.362 4.055 0.068 C8 #13 N3 #5 4.238 -0.063 0.038 -0.102 5.088 4.055 0.068 C8 #13 C5 #10 2.824 3.580 5.315 -1.735 -1.300 4.193 0.068 C9 #14 N1 #3 4.266 -0.062 0.035 -0.097 9.232 4.055 0.068 C9 #14 N3 #5 3.775 -0.049 0.167 -0.217 4.278 4.055 0.068 C9 #14 C1 #6 4.261 -0.063 0.040 -0.103 -7.279 4.095 0.067 C9 #14 C3 #8 4.412 -0.057 0.025 -0.082 0.346 4.095 0.067 C9 #14 C4 #9 4.549 -0.050 0.017 -0.067 -1.830 4.095 0.067 C9 #14 C6 #11 2.775 4.234 6.169 -1.935 1.983 4.193 0.068 C10 #15 O1 #1 3.446 0.017 0.296 -0.280 8.121 3.916 0.061 C10 #15 N1 #3 3.423 0.129 0.537 -0.408 11.473 4.055 0.068 C10 #15 C1 #6 3.103 0.908 1.715 -0.807 -9.952 4.095 0.067 C10 #15 C2 #7 4.650 -0.045 0.013 -0.058 -6.677 4.095 0.067 C10 #15 C3 #8 3.025 1.265 2.215 -0.950 0.377 4.095 0.067 C10 #15 C4 #9 3.220 0.528 1.164 -0.636 -1.930 4.095 0.067 C10 #15 C7 #12 2.786 4.076 5.963 -1.887 1.976 4.193 0.068 H11 #16 O1 #1 2.474 -0.019 0.016 -0.035 -20.813 2.443 0.019 H11 #16 C4 #9 3.341 -0.032 0.028 -0.060 4.592 3.299 0.033 H21 #17 C2 #7 3.179 -0.031 0.052 -0.083 23.969 3.299 0.033 H21 #17 C4 #9 2.605 0.243 0.546 -0.303 5.867 3.299 0.033 H21 #17 C5 #10 3.007 0.005 0.146 -0.140 4.020 3.403 0.031 H21 #17 C6 #11 3.450 -0.031 0.026 -0.057 -5.266 3.403 0.031 H21 #17 C10 #15 3.471 -0.031 0.024 -0.055 -5.234 3.403 0.031 H12 #18 N3 #5 2.342 -0.004 0.064 -0.069 -22.503 2.602 0.017 H12 #18 C3 #8 3.235 -0.032 0.042 -0.074 -1.159 3.299 0.033 H12 #18 C4 #9 2.563 0.311 0.647 -0.336 5.959 3.299 0.033 H12 #18 C5 #10 3.348 -0.031 0.039 -0.070 3.616 3.403 0.031 H12 #18 C6 #11 3.500 -0.030 0.022 -0.052 -5.192 3.403 0.031 H22 #19 O2 #2 2.479 -0.019 0.016 -0.035 -20.773 2.443 0.019 H22 #19 C4 #9 3.339 -0.032 0.028 -0.061 4.595 3.299 0.033 H13 #20 O2 #2 3.259 -0.036 0.039 -0.075 -5.721 3.280 0.036 H13 #20 N2 #4 3.367 -0.025 0.061 -0.086 -7.775 3.563 0.030 H13 #20 C1 #6 3.503 -0.026 0.044 -0.070 4.416 3.633 0.027 H13 #20 C2 #7 2.721 0.436 0.793 -0.357 5.663 3.633 0.027 H13 #20 C5 #10 3.331 0.008 0.123 -0.115 0.737 3.793 0.025 H13 #20 C10 #15 3.992 -0.022 0.013 -0.035 -1.232 3.793 0.025 H23 #21 O1 #1 2.769 0.068 0.286 -0.217 -6.713 3.280 0.036 H23 #21 C1 #6 2.777 0.331 0.644 -0.313 5.551 3.633 0.027 H23 #21 C2 #7 3.488 -0.026 0.046 -0.072 4.435 3.633 0.027 H23 #21 C5 #10 2.713 0.683 1.111 -0.428 0.901 3.793 0.025 H23 #21 C6 #11 4.060 -0.021 0.010 -0.031 -1.212 3.793 0.025 H23 #21 C9 #14 4.043 -0.022 0.011 -0.032 -1.217 3.793 0.025 H23 #21 C10 #15 2.711 0.689 1.119 -0.430 -1.804 3.793 0.025 H6 #22 N2 #4 3.858 -0.025 0.011 -0.035 -10.198 3.563 0.030 H6 #22 N3 #5 2.592 0.680 1.146 -0.466 -6.194 3.563 0.030 H6 #22 C4 #9 3.832 -0.025 0.014 -0.039 2.168 3.633 0.027 H6 #22 C8 #13 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H6 #22 C9 #14 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025 H6 #22 C10 #15 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H6 #22 H12 #18 2.922 -0.020 0.012 -0.031 6.201 2.792 0.021 H7 #23 C5 #10 3.425 -0.008 0.088 -0.095 1.075 3.793 0.025 H7 #23 C9 #14 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H7 #23 C10 #15 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H7 #23 H6 #22 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 H8 #24 C5 #10 3.911 -0.024 0.017 -0.040 1.258 3.793 0.025 H8 #24 C6 #11 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H8 #24 C10 #15 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H8 #24 H7 #23 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 H9 #25 C5 #10 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025 H9 #25 C6 #11 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025 H9 #25 C7 #12 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H9 #25 H8 #24 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H10 #26 O1 #1 2.770 0.068 0.285 -0.217 -10.067 3.280 0.036 H10 #26 N1 #3 3.437 -0.028 0.047 -0.075 -11.428 3.563 0.030 H10 #26 N3 #5 2.815 0.218 0.492 -0.274 -5.711 3.563 0.030 H10 #26 C1 #6 2.805 0.287 0.580 -0.294 10.992 3.633 0.027 H10 #26 C3 #8 2.792 0.306 0.609 -0.302 -0.543 3.633 0.027 H10 #26 C4 #9 3.124 0.029 0.176 -0.147 2.652 3.633 0.027 H10 #26 C6 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H10 #26 C7 #12 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H10 #26 C8 #13 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H10 #26 H23 #21 2.164 0.484 0.818 -0.335 2.250 2.970 0.022 H10 #26 H9 #25 2.438 0.079 0.235 -0.156 2.253 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-AMINOPHTHALIMIDE 981051408 New Structure Name/Conformational Index: COYNAF RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 6 7 EXOCYCLIC MULT BOND 11 10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N2 #1 NR N1 #2 NC=O O1 #3 O=CN O2 #4 O=CN C1 #5 C=ON C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 C=ON H5 #13 HNR H6 #14 HNR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N2 #1 8 N1 #2 10 O1 #3 7 O2 #4 7 C1 #5 3 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 3 H5 #13 23 H6 #14 23 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N2 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 H5 #13 0.000 H6 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N2 #1 -0.729 N1 #2 -0.111 O1 #3 -0.570 O2 #4 -0.570 C1 #5 0.544 C2 #6 0.086 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.086 C8 #12 0.544 H5 #13 0.360 H6 #14 0.360 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 78.55954 Bond Stretching 1.38523 Angle Bending 16.60571 Out-of-Plane Bending 0.04939 Stretch-Bend 0.19525 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.09544 Total Torsion 0.09544 Nonbonded vdW Repulsion 30.67660 vdW Attraction -15.63517 Net vdW 15.04144 Electrostatic 45.18707 RMS gradient = 4.02E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N2 #1 N1 #2 8 10 0 1.401 1.378 0.023 0.147 3.909 N2 #1 H5 #13 8 23 0 1.023 1.019 0.004 0.006 6.490 N2 #1 H6 #14 8 23 0 1.023 1.019 0.004 0.006 6.490 N1 #2 C1 #5 10 3 0 1.376 1.369 0.007 0.020 5.829 N1 #2 C8 #12 10 3 0 1.376 1.369 0.007 0.020 5.829 O1 #3 C1 #5 7 3 0 1.217 1.222 -0.005 0.023 12.950 O2 #4 C8 #12 7 3 0 1.217 1.222 -0.005 0.022 12.950 C1 #5 C2 #6 3 37 1 1.465 1.457 0.008 0.018 4.488 C2 #6 C3 #7 37 37 0 1.381 1.374 0.007 0.021 5.573 C2 #6 C7 #11 37 37 0 1.387 1.374 0.013 0.071 5.573 C3 #7 C4 #8 37 37 0 1.399 1.374 0.025 0.231 5.573 C3 #7 H1 #15 37 5 0 1.085 1.084 0.001 0.001 5.306 C4 #8 C5 #9 37 37 0 1.411 1.374 0.037 0.510 5.573 C4 #8 H2 #16 37 5 0 1.089 1.084 0.005 0.009 5.306 C5 #9 C6 #10 37 37 0 1.399 1.374 0.025 0.232 5.573 C5 #9 H3 #17 37 5 0 1.089 1.084 0.005 0.009 5.306 C6 #10 C7 #11 37 37 0 1.381 1.374 0.007 0.021 5.573 C6 #10 H4 #18 37 5 0 1.085 1.084 0.001 0.001 5.306 C7 #11 C8 #12 37 3 1 1.464 1.457 0.007 0.018 4.488 TOTAL BOND STRAIN ENERGY = 1.3852 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 N2 #1 H5 10 8 23 0 107.562 106.788 0.774 0.011 0.846 N1 N2 #1 H6 10 8 23 0 107.561 106.788 0.773 0.011 0.846 H5 N2 #1 H6 23 8 23 0 106.887 105.998 0.889 0.010 0.595 N2 N1 #2 C1 8 10 3 0 123.486 116.075 7.411 1.334 1.168 N2 N1 #2 C8 8 10 3 0 123.480 116.075 7.405 1.331 1.168 C1 N1 #2 C8 3 10 3 0 112.920 120.274 -7.354 0.884 0.709 N1 C1 #5 O1 10 3 7 0 129.830 127.152 2.678 0.140 0.907 N1 C1 #5 C2 10 3 37 1 105.461 112.495 -7.034 1.253 1.101 O1 C1 #5 C2 7 3 37 1 124.667 119.968 4.699 0.344 0.734 C1 C2 #6 C3 3 37 37 1 130.054 114.475 15.579 3.784 0.798 C1 C2 #6 C7 3 37 37 1 108.019 114.475 -6.456 0.762 0.798 C3 C2 #6 C7 37 37 37 0 121.923 119.977 1.946 0.055 0.669 C2 C3 #7 C4 37 37 37 0 117.167 119.977 -2.810 0.118 0.669 C2 C3 #7 H1 37 37 5 0 121.223 120.571 0.652 0.005 0.563 C4 C3 #7 H1 37 37 5 0 121.611 120.571 1.040 0.013 0.563 C3 C4 #8 C5 37 37 37 0 120.915 119.977 0.938 0.013 0.669 C3 C4 #8 H2 37 37 5 0 119.662 120.571 -0.909 0.010 0.563 C5 C4 #8 H2 37 37 5 0 119.423 120.571 -1.148 0.016 0.563 C4 C5 #9 C6 37 37 37 0 120.914 119.977 0.937 0.013 0.669 C4 C5 #9 H3 37 37 5 0 119.422 120.571 -1.149 0.016 0.563 C6 C5 #9 H3 37 37 5 0 119.664 120.571 -0.907 0.010 0.563 C5 C6 #10 C7 37 37 37 0 117.167 119.977 -2.810 0.118 0.669 C5 C6 #10 H4 37 37 5 0 121.611 120.571 1.040 0.013 0.563 C7 C6 #10 H4 37 37 5 0 121.222 120.571 0.651 0.005 0.563 C2 C7 #11 C6 37 37 37 0 121.914 119.977 1.937 0.054 0.669 C2 C7 #11 C8 37 37 3 1 108.027 114.475 -6.448 0.760 0.798 C6 C7 #11 C8 37 37 3 1 130.054 114.475 15.579 3.784 0.798 N1 C8 #12 O2 10 3 7 0 129.834 127.152 2.682 0.140 0.907 N1 C8 #12 C7 10 3 37 1 105.460 112.495 -7.035 1.253 1.101 O2 C8 #12 C7 7 3 37 1 124.665 119.968 4.697 0.343 0.734 TOTAL ANGLE STRAIN ENERGY = 16.6057 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 N2 #1 H5 10 8 23 0 107.562 0.774 0.023 0.014 0.300 H5 N2 #1 N1 23 8 10 0 107.562 0.774 0.004 0.001 0.100 N1 N2 #1 H6 10 8 23 0 107.561 0.773 0.023 0.014 0.300 H6 N2 #1 N1 23 8 10 0 107.561 0.773 0.004 0.001 0.100 H5 N2 #1 H6 23 8 23 0 106.887 0.889 0.004 0.002 0.190 H6 N2 #1 H5 23 8 23 0 106.887 0.889 0.004 0.002 0.190 N2 N1 #2 C1 8 10 3 0 123.486 7.411 0.023 0.131 0.300 C1 N1 #2 N2 3 10 8 0 123.486 7.411 0.007 0.039 0.300 N2 N1 #2 C8 8 10 3 0 123.480 7.405 0.023 0.131 0.300 C8 N1 #2 N2 3 10 8 0 123.480 7.405 0.007 0.039 0.300 C1 N1 #2 C8 3 10 3 0 112.920 -7.354 0.007 0.028 -0.219 C8 N1 #2 C1 3 10 3 0 112.920 -7.354 0.007 0.028 -0.219 N1 C1 #5 O1 10 3 7 0 129.830 2.678 0.007 0.016 0.353 O1 C1 #5 N1 7 3 10 0 129.830 2.678 -0.005 -0.026 0.771 N1 C1 #5 C2 10 3 37 2 105.461 -7.034 0.007 -0.037 0.300 C2 C1 #5 N1 37 3 10 2 105.461 -7.034 0.008 -0.040 0.300 O1 C1 #5 C2 7 3 37 2 124.667 4.699 -0.005 -0.041 0.707 C2 C1 #5 O1 37 3 7 2 124.667 4.699 0.008 0.001 0.007 C1 C2 #6 C3 3 37 37 1 130.054 15.579 0.008 0.053 0.179 C3 C2 #6 C1 37 37 3 1 130.054 15.579 0.007 0.062 0.217 C1 C2 #6 C7 3 37 37 1 108.019 -6.456 0.008 -0.022 0.179 C7 C2 #6 C1 37 37 3 1 108.019 -6.456 0.013 -0.047 0.217 C3 C2 #6 C7 37 37 37 0 121.923 1.946 0.007 -0.015 -0.411 C7 C2 #6 C3 37 37 37 0 121.923 1.946 0.013 -0.027 -0.411 C2 C3 #7 C4 37 37 37 0 117.167 -2.810 0.007 0.021 -0.411 C4 C3 #7 C2 37 37 37 0 117.167 -2.810 0.025 0.071 -0.411 C2 C3 #7 H1 37 37 5 0 121.223 0.652 0.007 0.003 0.250 H1 C3 #7 C2 5 37 37 0 121.223 0.652 0.001 0.001 0.279 C4 C3 #7 H1 37 37 5 0 121.611 1.040 0.025 0.016 0.250 H1 C3 #7 C4 5 37 37 0 121.611 1.040 0.001 0.001 0.279 C3 C4 #8 C5 37 37 37 0 120.915 0.938 0.025 -0.024 -0.411 C5 C4 #8 C3 37 37 37 0 120.915 0.938 0.037 -0.036 -0.411 C3 C4 #8 H2 37 37 5 0 119.662 -0.909 0.025 -0.014 0.250 H2 C4 #8 C3 5 37 37 0 119.662 -0.909 0.005 -0.003 0.279 C5 C4 #8 H2 37 37 5 0 119.423 -1.148 0.037 -0.027 0.250 H2 C4 #8 C5 5 37 37 0 119.423 -1.148 0.005 -0.004 0.279 C4 C5 #9 C6 37 37 37 0 120.914 0.937 0.037 -0.036 -0.411 C6 C5 #9 C4 37 37 37 0 120.914 0.937 0.025 -0.024 -0.411 C4 C5 #9 H3 37 37 5 0 119.422 -1.149 0.037 -0.027 0.250 H3 C5 #9 C4 5 37 37 0 119.422 -1.149 0.005 -0.004 0.279 C6 C5 #9 H3 37 37 5 0 119.664 -0.907 0.025 -0.014 0.250 H3 C5 #9 C6 5 37 37 0 119.664 -0.907 0.005 -0.003 0.279 C5 C6 #10 C7 37 37 37 0 117.167 -2.810 0.025 0.072 -0.411 C7 C6 #10 C5 37 37 37 0 117.167 -2.810 0.007 0.021 -0.411 C5 C6 #10 H4 37 37 5 0 121.611 1.040 0.025 0.016 0.250 H4 C6 #10 C5 5 37 37 0 121.611 1.040 0.001 0.001 0.279 C7 C6 #10 H4 37 37 5 0 121.222 0.651 0.007 0.003 0.250 H4 C6 #10 C7 5 37 37 0 121.222 0.651 0.001 0.001 0.279 C2 C7 #11 C6 37 37 37 0 121.914 1.937 0.013 -0.027 -0.411 C6 C7 #11 C2 37 37 37 0 121.914 1.937 0.007 -0.015 -0.411 C2 C7 #11 C8 37 37 3 1 108.027 -6.448 0.013 -0.047 0.217 C8 C7 #11 C2 3 37 37 1 108.027 -6.448 0.007 -0.022 0.179 C6 C7 #11 C8 37 37 3 1 130.054 15.579 0.007 0.062 0.217 C8 C7 #11 C6 3 37 37 1 130.054 15.579 0.007 0.052 0.179 N1 C8 #12 O2 10 3 7 0 129.834 2.682 0.007 0.017 0.353 O2 C8 #12 N1 7 3 10 0 129.834 2.682 -0.005 -0.025 0.771 N1 C8 #12 C7 10 3 37 2 105.460 -7.035 0.007 -0.037 0.300 C7 C8 #12 N1 37 3 10 2 105.460 -7.035 0.007 -0.039 0.300 O2 C8 #12 C7 7 3 37 2 124.665 4.697 -0.005 -0.040 0.707 C7 C8 #12 O2 37 3 7 2 124.665 4.697 0.007 0.001 0.007 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1952 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 H5 H6 #14 10 8 23 23 59.922 0.000 0.000 N1 N2 H6 H5 #13 10 8 23 23 -59.922 0.000 0.000 H5 N2 H6 N1 #2 23 8 23 10 59.564 0.000 0.000 N2 N1 C1 C8 #12 8 10 3 3 3.461 -0.005 -0.020 N2 N1 C8 C1 #5 8 10 3 3 -3.461 -0.005 -0.020 C1 N1 C8 N2 #1 3 10 3 8 3.134 -0.004 -0.020 N1 C1 O1 C2 #6 10 3 7 37 2.213 0.012 0.116 N1 C1 C2 O1 #3 10 3 37 7 -1.763 0.008 0.116 O1 C1 C2 N1 #2 7 3 37 10 2.067 0.011 0.116 C1 C2 C3 C7 #11 3 37 37 37 0.705 0.000 0.027 C1 C2 C7 C3 #7 3 37 37 37 -0.567 0.000 0.027 C3 C2 C7 C1 #5 37 37 37 3 0.636 0.000 0.027 C2 C3 C4 H1 #15 37 37 37 5 0.000 0.000 0.015 C2 C3 H1 C4 #8 37 37 5 37 0.000 0.000 0.015 C4 C3 H1 C2 #6 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H2 #16 37 37 37 5 -0.073 0.000 0.015 C3 C4 H2 C5 #9 37 37 5 37 0.072 0.000 0.015 C5 C4 H2 C3 #7 37 37 5 37 -0.072 0.000 0.015 C4 C5 C6 H3 #17 37 37 37 5 -0.063 0.000 0.015 C4 C5 H3 C6 #10 37 37 5 37 0.062 0.000 0.015 C6 C5 H3 C4 #8 37 37 5 37 -0.063 0.000 0.015 C5 C6 C7 H4 #18 37 37 37 5 0.000 0.000 0.015 C5 C6 H4 C7 #11 37 37 5 37 0.000 0.000 0.015 C7 C6 H4 C5 #9 37 37 5 37 0.000 0.000 0.015 C2 C7 C6 C8 #12 37 37 37 3 0.633 0.000 0.027 C2 C7 C8 C6 #10 37 37 3 37 -0.565 0.000 0.027 C6 C7 C8 C2 #6 37 37 3 37 0.702 0.000 0.027 N1 C8 O2 C7 #11 10 3 7 37 -2.224 0.013 0.116 N1 C8 C7 O2 #4 10 3 37 7 1.772 0.008 0.116 O2 C8 C7 N1 #2 7 3 37 10 -2.076 0.011 0.116 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0494 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N2 N1 #2 C1 #5 O1 8 10 3 7 0 -1.932 0.007 0.000 6.000 0.000 N2 N1 #2 C1 #5 C2 8 10 3 37 2 -179.636 0.000 0.000 6.000 0.000 N2 N1 #2 C8 #12 O2 8 10 3 7 0 1.942 0.007 0.000 6.000 0.000 N2 N1 #2 C8 #12 C7 8 10 3 37 2 179.634 0.000 0.000 6.000 0.000 N1 C1 #5 C2 #6 C3 10 3 37 37 1 -178.768 0.001 0.000 2.500 0.000 N1 C1 #5 C2 #6 C7 10 3 37 37 1 1.973 0.003 0.000 2.500 0.000 N1 C8 #12 C7 #11 C2 10 3 37 37 1 -1.968 0.003 0.000 2.500 0.000 N1 C8 #12 C7 #11 C6 10 3 37 37 1 178.770 0.001 0.000 2.500 0.000 O1 C1 #5 N1 #2 C8 7 3 10 3 0 174.310 -0.007 0.776 -0.585 -0.145 O1 C1 #5 C2 #6 C3 7 3 37 37 1 3.376 0.008 0.000 2.256 0.000 O1 C1 #5 C2 #6 C7 7 3 37 37 1 -175.882 0.012 0.000 2.256 0.000 O2 C8 #12 N1 #2 C1 7 3 10 3 0 -174.301 -0.007 0.776 -0.585 -0.145 O2 C8 #12 C7 #11 C2 7 3 37 37 1 175.878 0.012 0.000 2.256 0.000 O2 C8 #12 C7 #11 C6 7 3 37 37 1 -3.384 0.008 0.000 2.256 0.000 C1 N1 #2 N2 #1 H5 3 10 8 23 0 145.330 0.000 0.000 0.000 0.000 C1 N1 #2 N2 #1 H6 3 10 8 23 0 30.512 0.000 0.000 0.000 0.000 C1 N1 #2 C8 #12 C7 3 10 3 37 2 3.392 0.021 0.000 6.000 0.000 C1 C2 #6 C3 #7 C4 3 37 37 37 0 -179.353 0.001 0.000 7.000 0.000 C1 C2 #6 C3 #7 H1 3 37 37 5 0 0.621 0.001 0.000 7.000 0.000 C1 C2 #6 C7 #11 C6 3 37 37 37 0 179.331 0.001 0.000 7.000 0.000 C1 C2 #6 C7 #11 C8 3 37 37 3 0 -0.003 0.000 0.000 7.000 0.000 C2 C1 #5 N1 #2 C8 37 3 10 3 2 -3.394 0.021 0.000 6.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 0.184 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H2 37 37 37 5 0 -179.900 0.000 0.000 7.000 0.000 C2 C7 #11 C6 #10 C5 37 37 37 37 0 0.183 0.000 0.000 7.000 0.000 C2 C7 #11 C6 #10 H4 37 37 37 5 0 -179.790 0.000 0.000 7.000 0.000 C3 C2 #6 C7 #11 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C3 C2 #6 C7 #11 C8 37 37 37 3 0 -179.335 0.001 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 H3 37 37 37 5 0 179.924 0.000 0.000 7.000 0.000 C4 C3 #7 C2 #6 C7 37 37 37 37 0 -0.184 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 C7 37 37 37 37 0 -0.179 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 H4 37 37 37 5 0 179.794 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 H1 37 37 37 5 0 -179.790 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 C8 37 37 37 3 0 179.356 0.001 0.000 7.000 0.000 C6 C5 #9 C4 #8 H2 37 37 37 5 0 -179.920 0.000 0.000 7.000 0.000 C7 C2 #6 C3 #7 H1 37 37 37 5 0 179.790 0.000 0.000 7.000 0.000 C7 C6 #10 C5 #9 H3 37 37 37 5 0 179.894 0.000 0.000 7.000 0.000 C8 N1 #2 N2 #1 H5 3 10 8 23 0 -30.520 0.000 0.000 0.000 0.000 C8 N1 #2 N2 #1 H6 3 10 8 23 0 -145.337 0.000 0.000 0.000 0.000 C8 C7 #11 C6 #10 H4 3 37 37 5 0 -0.617 0.001 0.000 7.000 0.000 H1 C3 #7 C4 #8 H2 5 37 37 5 0 0.126 0.000 0.000 7.000 0.000 H2 C4 #8 C5 #9 H3 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000 H3 C5 #9 C6 #10 H4 5 37 37 5 0 -0.133 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0954 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 60.229 15.041 30.677 -15.635 45.187 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 N2 #1 2.938 0.698 1.415 -0.717 34.632 3.805 0.067 O2 #4 N2 #1 2.938 0.698 1.415 -0.717 34.632 3.805 0.067 C1 #5 O2 #4 3.476 -0.040 0.186 -0.225 -21.896 3.776 0.066 C2 #6 N2 #1 3.620 0.019 0.338 -0.319 -4.264 4.115 0.069 C2 #6 O2 #4 3.474 0.004 0.270 -0.266 -3.473 3.916 0.061 C3 #7 N1 #2 3.617 -0.004 0.282 -0.286 1.131 4.055 0.068 C3 #7 O1 #3 3.047 0.566 1.186 -0.620 6.876 3.916 0.061 C4 #8 N1 #2 4.579 -0.047 0.014 -0.061 1.194 4.055 0.068 C4 #8 O1 #3 4.417 -0.043 0.013 -0.055 6.357 3.916 0.061 C4 #8 C1 #5 3.791 -0.045 0.177 -0.222 -5.289 4.095 0.067 C5 #9 N1 #2 4.579 -0.047 0.014 -0.061 1.194 4.055 0.068 C5 #9 O2 #4 4.417 -0.043 0.013 -0.055 6.357 3.916 0.061 C5 #9 C1 #5 4.196 -0.065 0.049 -0.114 -6.379 4.095 0.067 C5 #9 C2 #6 2.754 4.553 6.585 -2.031 -1.148 4.193 0.068 C6 #10 N1 #2 3.617 -0.004 0.282 -0.286 1.131 4.055 0.068 C6 #10 O2 #4 3.047 0.566 1.186 -0.620 6.876 3.916 0.061 C6 #10 C1 #5 3.632 0.004 0.297 -0.293 -5.518 4.095 0.067 C6 #10 C3 #7 2.848 3.285 4.928 -1.643 1.934 4.193 0.068 C7 #11 N2 #1 3.620 0.019 0.338 -0.319 -4.264 4.115 0.069 C7 #11 O1 #3 3.473 0.004 0.270 -0.266 -3.473 3.916 0.061 C7 #11 C4 #8 2.754 4.552 6.583 -2.031 -1.148 4.193 0.068 C8 #12 O1 #3 3.476 -0.040 0.186 -0.225 -21.896 3.776 0.066 C8 #12 C3 #7 3.632 0.004 0.297 -0.293 -5.518 4.095 0.067 C8 #12 C4 #8 4.196 -0.065 0.049 -0.114 -6.379 4.095 0.067 C8 #12 C5 #9 3.791 -0.045 0.177 -0.222 -5.289 4.095 0.067 H5 #13 C1 #5 3.194 -0.032 0.049 -0.081 15.028 3.299 0.033 H5 #13 C8 #12 2.537 0.362 0.721 -0.359 18.848 3.299 0.033 H6 #14 C1 #5 2.537 0.362 0.721 -0.359 18.847 3.299 0.033 H6 #14 C8 #12 3.194 -0.032 0.049 -0.081 15.028 3.299 0.033 H1 #15 O1 #3 2.909 0.003 0.161 -0.158 -9.597 3.280 0.036 H1 #15 C1 #5 2.893 0.177 0.418 -0.241 6.903 3.633 0.027 H1 #15 C5 #9 3.436 -0.009 0.084 -0.094 -1.607 3.793 0.025 H1 #15 C6 #10 3.933 -0.023 0.015 -0.039 -1.876 3.793 0.025 H1 #15 C7 #11 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025 H2 #16 C2 #6 3.365 0.001 0.108 -0.107 0.943 3.793 0.025 H2 #16 C6 #10 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025 H2 #16 C7 #11 3.843 -0.024 0.021 -0.045 1.103 3.793 0.025 H2 #16 H1 #15 2.507 0.041 0.171 -0.130 2.192 2.970 0.022 H3 #17 C2 #6 3.843 -0.024 0.021 -0.045 1.103 3.793 0.025 H3 #17 C3 #7 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025 H3 #17 C7 #11 3.366 0.001 0.108 -0.107 0.943 3.793 0.025 H3 #17 H2 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H4 #18 O2 #4 2.908 0.003 0.161 -0.158 -9.597 3.280 0.036 H4 #18 C2 #6 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025 H4 #18 C3 #7 3.933 -0.023 0.015 -0.039 -1.876 3.793 0.025 H4 #18 C4 #8 3.436 -0.009 0.084 -0.094 -1.607 3.793 0.025 H4 #18 C8 #12 2.893 0.177 0.418 -0.241 6.903 3.633 0.027 H4 #18 H3 #17 2.507 0.041 0.171 -0.130 2.192 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-N-METHYL-BENZENESULFONAMI 981051408 New Structure Name/Conformational Index: COYVIV RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S11 #1 STHI C21 #2 C5A N31 #3 N5B N41 #4 N5B C51 #5 C5A C61 #6 CB C71 #7 CB C81 #8 CB C91 #9 CB C101 #10 CB C111 #11 CB N121 #12 NC=N S131 #13 SO2N O141 #14 O2S O151 #15 O2S N161 #16 NSO2 C171 #17 CR H1 #18 HNCN H2 #19 HNCN H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HNSO H8 #25 HC H9 #26 HC H10 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S11 #1 44 C21 #2 63 N31 #3 66 N41 #4 66 C51 #5 63 C61 #6 37 C71 #7 37 C81 #8 37 C91 #9 37 C101 #10 37 C111 #11 37 N121 #12 40 S131 #13 18 O141 #14 32 O151 #15 32 N161 #16 43 C171 #17 1 H1 #18 28 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 28 H8 #25 5 H9 #26 5 H10 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S11 #1 0.000 C21 #2 0.000 N31 #3 0.000 N41 #4 0.000 C51 #5 0.000 C61 #6 0.000 C71 #7 0.000 C81 #8 0.000 C91 #9 0.000 C101 #10 0.000 C111 #11 0.000 N121 #12 0.000 S131 #13 0.000 O141 #14 0.000 O151 #15 0.000 N161 #16 0.000 C171 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S11 #1 -0.080 C21 #2 0.462 N31 #3 -0.338 N41 #4 -0.338 C51 #5 0.325 C61 #6 0.053 C71 #7 -0.150 C81 #8 -0.150 C91 #9 -0.150 C101 #10 -0.150 C111 #11 -0.009 N121 #12 -0.884 S131 #13 1.447 O141 #14 -0.650 O151 #15 -0.650 N161 #16 -0.914 C171 #17 0.356 H1 #18 0.400 H2 #19 0.400 H3 #20 0.150 H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.420 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -76.17419 Bond Stretching 2.27687 Angle Bending 7.25254 Out-of-Plane Bending -0.67005 Stretch-Bend 0.23206 Bond Torsion Rotatable Bonds -0.22696 Ring Bonds 0.18435 Total Torsion -0.04261 Nonbonded vdW Repulsion 49.10804 vdW Attraction -29.75030 Net vdW 19.35775 Electrostatic -104.58074 RMS gradient = 3.83E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S11 #1 C21 #2 44 63 0 1.719 1.717 0.002 0.001 3.589 S11 #1 C51 #5 44 63 0 1.716 1.717 -0.001 0.000 3.589 C21 #2 N31 #3 63 66 0 1.315 1.313 0.002 0.002 8.326 C21 #2 N121 #12 63 40 0 1.348 1.348 0.000 0.000 6.733 N31 #3 N41 #4 66 66 0 1.378 1.368 0.010 0.027 3.874 N41 #4 C51 #5 66 63 0 1.318 1.313 0.005 0.012 8.326 C51 #5 C61 #6 63 37 1 1.461 1.436 0.025 0.215 5.178 C61 #6 C71 #7 37 37 0 1.407 1.374 0.033 0.404 5.573 C61 #6 C111 #11 37 37 0 1.406 1.374 0.032 0.392 5.573 C71 #7 C81 #8 37 37 0 1.397 1.374 0.023 0.207 5.573 C71 #7 H3 #20 37 5 0 1.089 1.084 0.005 0.011 5.306 C81 #8 C91 #9 37 37 0 1.392 1.374 0.018 0.126 5.573 C81 #8 H4 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C91 #9 C101 #10 37 37 0 1.394 1.374 0.020 0.154 5.573 C91 #9 H5 #22 37 5 0 1.088 1.084 0.004 0.006 5.306 C101 #10 C111 #11 37 37 0 1.404 1.374 0.030 0.333 5.573 C101 #10 H6 #23 37 5 0 1.089 1.084 0.005 0.009 5.306 C111 #11 S131 #13 37 18 0 1.783 1.770 0.013 0.041 3.281 N121 #12 H1 #18 40 28 0 1.014 1.018 -0.004 0.008 6.576 N121 #12 H2 #19 40 28 0 1.015 1.018 -0.003 0.004 6.576 S131 #13 O141 #14 18 32 0 1.446 1.450 -0.004 0.014 10.748 S131 #13 O151 #15 18 32 0 1.448 1.450 -0.002 0.004 10.748 S131 #13 N161 #16 18 43 0 1.679 1.710 -0.031 0.245 3.301 N161 #16 C171 #17 43 1 0 1.458 1.472 -0.014 0.055 3.971 N161 #16 H7 #24 43 28 0 1.028 1.028 0.000 0.000 6.265 C171 #17 H8 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C171 #17 H9 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C171 #17 H10 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.2769 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C21 S11 #1 C51 63 44 63 0 87.497 88.495 -0.998 0.043 1.962 S11 C21 #2 N31 44 63 66 0 113.864 114.516 -0.652 0.008 0.854 S11 C21 #2 N121 44 63 40 0 121.555 125.881 -4.326 0.398 0.943 N31 C21 #2 N121 66 63 40 0 124.579 130.926 -6.347 0.867 0.940 C21 N31 #3 N41 63 66 66 0 112.502 106.735 5.767 0.984 1.406 N31 N41 #4 C51 66 66 63 0 112.016 106.735 5.281 0.828 1.406 S11 C51 #5 N41 44 63 66 0 114.103 114.516 -0.413 0.003 0.854 S11 C51 #5 C61 44 63 37 1 121.348 121.637 -0.289 0.002 0.915 N41 C51 #5 C61 66 63 37 1 124.535 128.130 -3.595 0.253 0.871 C51 C61 #6 C71 63 37 37 1 119.128 120.190 -1.062 0.022 0.894 C51 C61 #6 C111 63 37 37 1 122.549 120.190 2.359 0.107 0.894 C71 C61 #6 C111 37 37 37 0 118.263 119.977 -1.714 0.044 0.669 C61 C71 #7 C81 37 37 37 0 120.957 119.977 0.980 0.014 0.669 C61 C71 #7 H3 37 37 5 0 120.429 120.571 -0.142 0.000 0.563 C81 C71 #7 H3 37 37 5 0 118.610 120.571 -1.961 0.048 0.563 C71 C81 #8 C91 37 37 37 0 120.110 119.977 0.133 0.000 0.669 C71 C81 #8 H4 37 37 5 0 119.944 120.571 -0.627 0.005 0.563 C91 C81 #8 H4 37 37 5 0 119.946 120.571 -0.625 0.005 0.563 C81 C91 #9 C101 37 37 37 0 119.938 119.977 -0.039 0.000 0.669 C81 C91 #9 H5 37 37 5 0 120.071 120.571 -0.500 0.003 0.563 C101 C91 #9 H5 37 37 5 0 119.990 120.571 -0.581 0.004 0.563 C91 C101 #10 C111 37 37 37 0 120.055 119.977 0.078 0.000 0.669 C91 C101 #10 H6 37 37 5 0 119.089 120.571 -1.482 0.027 0.563 C111 C101 #10 H6 37 37 5 0 120.853 120.571 0.282 0.001 0.563 C61 C111 #11 C101 37 37 37 0 120.673 119.977 0.696 0.007 0.669 C61 C111 #11 S131 37 37 18 0 121.088 113.991 7.097 1.080 1.029 C101 C111 #11 S131 37 37 18 0 118.160 113.991 4.169 0.381 1.029 C21 N121 #12 H1 63 40 28 0 116.601 116.188 0.413 0.002 0.670 C21 N121 #12 H2 63 40 28 0 114.718 116.188 -1.470 0.032 0.670 H1 N121 #12 H2 28 40 28 0 112.793 109.160 3.633 0.158 0.560 C111 S131 #13 O141 37 18 32 0 107.376 105.280 2.096 0.142 1.497 C111 S131 #13 O151 37 18 32 0 107.712 105.280 2.432 0.191 1.497 C111 S131 #13 N161 37 18 43 0 103.759 99.200 4.559 0.625 1.416 O141 S131 #13 O151 32 18 32 0 120.986 120.924 0.062 0.000 1.569 O141 S131 #13 N161 32 18 43 0 108.192 108.548 -0.356 0.004 1.569 O151 S131 #13 N161 32 18 43 0 107.522 108.548 -1.026 0.036 1.569 S131 N161 #16 C171 18 43 1 0 118.908 115.011 3.897 0.361 1.116 S131 N161 #16 H7 18 43 28 0 112.212 116.881 -4.669 0.310 0.628 C171 N161 #16 H7 1 43 28 0 116.210 113.739 2.471 0.085 0.646 N161 C171 #17 H8 43 1 5 0 111.655 109.083 2.572 0.099 0.692 N161 C171 #17 H9 43 1 5 0 110.596 109.083 1.513 0.034 0.692 N161 C171 #17 H10 43 1 5 0 108.772 109.083 -0.311 0.001 0.692 H8 C171 #17 H9 5 1 5 0 109.964 108.836 1.128 0.014 0.516 H8 C171 #17 H10 5 1 5 0 107.810 108.836 -1.026 0.012 0.516 H9 C171 #17 H10 5 1 5 0 107.922 108.836 -0.914 0.010 0.516 TOTAL ANGLE STRAIN ENERGY = 7.2525 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C21 S11 #1 C51 63 44 63 0 87.497 -0.998 0.002 -0.002 0.591 C51 S11 #1 C21 63 44 63 0 87.497 -0.998 -0.001 0.001 0.591 S11 C21 #2 N31 44 63 66 0 113.864 -0.652 0.002 -0.001 0.542 N31 C21 #2 S11 66 63 44 0 113.864 -0.652 0.002 -0.001 0.365 S11 C21 #2 N121 44 63 40 0 121.555 -4.326 0.002 -0.009 0.500 N121 C21 #2 S11 40 63 44 0 121.555 -4.326 0.000 0.001 0.300 N31 C21 #2 N121 66 63 40 0 124.579 -6.347 0.002 -0.009 0.300 N121 C21 #2 N31 40 63 66 0 124.579 -6.347 0.000 0.002 0.300 C21 N31 #3 N41 63 66 66 0 112.502 5.767 0.002 0.006 0.234 N41 N31 #3 C21 66 66 63 0 112.502 5.767 0.010 0.011 0.077 N31 N41 #4 C51 66 66 63 0 112.016 5.281 0.010 0.010 0.077 C51 N41 #4 N31 63 66 66 0 112.016 5.281 0.005 0.014 0.234 S11 C51 #5 N41 44 63 66 0 114.103 -0.413 -0.001 0.000 0.542 N41 C51 #5 S11 66 63 44 0 114.103 -0.413 0.005 -0.002 0.365 S11 C51 #5 C61 44 63 37 1 121.348 -0.289 -0.001 0.000 0.500 C61 C51 #5 S11 37 63 44 1 121.348 -0.289 0.025 -0.005 0.300 N41 C51 #5 C61 66 63 37 1 124.535 -3.595 0.005 -0.012 0.300 C61 C51 #5 N41 37 63 66 1 124.535 -3.595 0.025 -0.067 0.300 C51 C61 #6 C71 63 37 37 2 119.128 -1.062 0.025 -0.020 0.300 C71 C61 #6 C51 37 37 63 2 119.128 -1.062 0.033 -0.026 0.300 C51 C61 #6 C111 63 37 37 2 122.549 2.359 0.025 0.044 0.300 C111 C61 #6 C51 37 37 63 2 122.549 2.359 0.032 0.057 0.300 C71 C61 #6 C111 37 37 37 0 118.263 -1.714 0.033 0.058 -0.411 C111 C61 #6 C71 37 37 37 0 118.263 -1.714 0.032 0.057 -0.411 C61 C71 #7 C81 37 37 37 0 120.957 0.980 0.033 -0.033 -0.411 C81 C71 #7 C61 37 37 37 0 120.957 0.980 0.023 -0.024 -0.411 C61 C71 #7 H3 37 37 5 0 120.429 -0.142 0.033 -0.003 0.250 H3 C71 #7 C61 5 37 37 0 120.429 -0.142 0.005 -0.001 0.279 C81 C71 #7 H3 37 37 5 0 118.610 -1.961 0.023 -0.029 0.250 H3 C71 #7 C81 5 37 37 0 118.610 -1.961 0.005 -0.007 0.279 C71 C81 #8 C91 37 37 37 0 120.110 0.133 0.023 -0.003 -0.411 C91 C81 #8 C71 37 37 37 0 120.110 0.133 0.018 -0.002 -0.411 C71 C81 #8 H4 37 37 5 0 119.944 -0.627 0.023 -0.009 0.250 H4 C81 #8 C71 5 37 37 0 119.944 -0.627 0.004 -0.002 0.279 C91 C81 #8 H4 37 37 5 0 119.946 -0.625 0.018 -0.007 0.250 H4 C81 #8 C91 5 37 37 0 119.946 -0.625 0.004 -0.002 0.279 C81 C91 #9 C101 37 37 37 0 119.938 -0.039 0.018 0.001 -0.411 C101 C91 #9 C81 37 37 37 0 119.938 -0.039 0.020 0.001 -0.411 C81 C91 #9 H5 37 37 5 0 120.071 -0.500 0.018 -0.006 0.250 H5 C91 #9 C81 5 37 37 0 120.071 -0.500 0.004 -0.001 0.279 C101 C91 #9 H5 37 37 5 0 119.990 -0.581 0.020 -0.007 0.250 H5 C91 #9 C101 5 37 37 0 119.990 -0.581 0.004 -0.002 0.279 C91 C101 #10 C111 37 37 37 0 120.055 0.078 0.020 -0.002 -0.411 C111 C101 #10 C91 37 37 37 0 120.055 0.078 0.030 -0.002 -0.411 C91 C101 #10 H6 37 37 5 0 119.089 -1.482 0.020 -0.019 0.250 H6 C101 #10 C91 5 37 37 0 119.089 -1.482 0.005 -0.005 0.279 C111 C101 #10 H6 37 37 5 0 120.853 0.282 0.030 0.005 0.250 H6 C101 #10 C111 5 37 37 0 120.853 0.282 0.005 0.001 0.279 C61 C111 #11 C101 37 37 37 0 120.673 0.696 0.032 -0.023 -0.411 C101 C111 #11 C61 37 37 37 0 120.673 0.696 0.030 -0.021 -0.411 C61 C111 #11 S131 37 37 18 0 121.088 7.097 0.032 0.173 0.300 S131 C111 #11 C61 18 37 37 0 121.088 7.097 0.013 0.118 0.500 C101 C111 #11 S131 37 37 18 0 118.160 4.169 0.030 0.093 0.300 S131 C111 #11 C101 18 37 37 0 118.160 4.169 0.013 0.070 0.500 C21 N121 #12 H1 63 40 28 0 116.601 0.413 0.000 0.000 0.300 H1 N121 #12 C21 28 40 63 0 116.601 0.413 -0.004 0.000 0.100 C21 N121 #12 H2 63 40 28 0 114.718 -1.470 0.000 0.000 0.300 H2 N121 #12 C21 28 40 63 0 114.718 -1.470 -0.003 0.001 0.100 H1 N121 #12 H2 28 40 28 0 112.793 3.633 -0.004 -0.004 0.094 H2 N121 #12 H1 28 40 28 0 112.793 3.633 -0.003 -0.002 0.094 C111 S131 #13 O141 37 18 32 0 107.376 2.096 0.013 0.021 0.300 O141 S131 #13 C111 32 18 37 0 107.376 2.096 -0.004 -0.007 0.300 C111 S131 #13 O151 37 18 32 0 107.712 2.432 0.013 0.024 0.300 O151 S131 #13 C111 32 18 37 0 107.712 2.432 -0.002 -0.004 0.300 C111 S131 #13 N161 37 18 43 0 103.759 4.559 0.013 0.046 0.300 N161 S131 #13 C111 43 18 37 0 103.759 4.559 -0.031 -0.107 0.300 O141 S131 #13 O151 32 18 32 0 120.986 0.062 -0.004 0.000 0.404 O151 S131 #13 O141 32 18 32 0 120.986 0.062 -0.002 0.000 0.404 O141 S131 #13 N161 32 18 43 0 108.192 -0.356 -0.004 0.001 0.384 N161 S131 #13 O141 43 18 32 0 108.192 -0.356 -0.031 0.008 0.281 O151 S131 #13 N161 32 18 43 0 107.522 -1.026 -0.002 0.002 0.384 N161 S131 #13 O151 43 18 32 0 107.522 -1.026 -0.031 0.023 0.281 S131 N161 #16 C171 18 43 1 0 118.908 3.897 -0.031 -0.152 0.500 C171 N161 #16 S131 1 43 18 0 118.908 3.897 -0.014 -0.040 0.300 S131 N161 #16 H7 18 43 28 0 112.212 -4.669 -0.031 0.128 0.350 H7 N161 #16 S131 28 43 18 0 112.212 -4.669 0.000 0.000 0.050 C171 N161 #16 H7 1 43 28 0 116.210 2.471 -0.014 -0.025 0.300 H7 N161 #16 C171 28 43 1 0 116.210 2.471 0.000 0.000 0.100 N161 C171 #17 H8 43 1 5 0 111.655 2.572 -0.014 -0.026 0.300 H8 C171 #17 N161 5 1 43 0 111.655 2.572 0.000 0.000 0.100 N161 C171 #17 H9 43 1 5 0 110.596 1.513 -0.014 -0.016 0.300 H9 C171 #17 N161 5 1 43 0 110.596 1.513 0.000 0.000 0.100 N161 C171 #17 H10 43 1 5 0 108.772 -0.311 -0.014 0.003 0.300 H10 C171 #17 N161 5 1 43 0 108.772 -0.311 0.001 0.000 0.100 H8 C171 #17 H9 5 1 5 0 109.964 1.128 0.000 0.000 0.115 H9 C171 #17 H8 5 1 5 0 109.964 1.128 0.000 0.000 0.115 H8 C171 #17 H10 5 1 5 0 107.810 -1.026 0.000 0.000 0.115 H10 C171 #17 H8 5 1 5 0 107.810 -1.026 0.001 0.000 0.115 H9 C171 #17 H10 5 1 5 0 107.922 -0.914 0.000 0.000 0.115 H10 C171 #17 H9 5 1 5 0 107.922 -0.914 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2321 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S11 C21 N31 N121 #12 44 63 66 40 -0.420 0.000 0.050 S11 C21 N121 N31 #3 44 63 40 66 0.450 0.000 0.050 N31 C21 N121 S11 #1 66 63 40 44 -0.466 0.000 0.050 S11 C51 N41 C61 #6 44 63 66 37 1.122 0.001 0.050 S11 C51 C61 N41 #4 44 63 37 66 -1.199 0.002 0.050 N41 C51 C61 S11 #1 66 63 37 44 1.243 0.002 0.050 C51 C61 C71 C111 #11 63 37 37 37 2.423 0.005 0.035 C51 C61 C111 C71 #7 63 37 37 37 -2.511 0.005 0.035 C71 C61 C111 C51 #5 37 37 37 63 2.403 0.004 0.035 C61 C71 C81 H3 #20 37 37 37 5 -0.681 0.000 0.015 C61 C71 H3 C81 #8 37 37 5 37 0.677 0.000 0.015 C81 C71 H3 C61 #6 37 37 5 37 -0.665 0.000 0.015 C71 C81 C91 H4 #21 37 37 37 5 -0.137 0.000 0.015 C71 C81 H4 C91 #9 37 37 5 37 0.137 0.000 0.015 C91 C81 H4 C71 #7 37 37 5 37 -0.137 0.000 0.015 C81 C91 C101 H5 #22 37 37 37 5 0.287 0.000 0.015 C81 C91 H5 C101 #10 37 37 5 37 -0.287 0.000 0.015 C101 C91 H5 C81 #8 37 37 5 37 0.287 0.000 0.015 C91 C101 C111 H6 #23 37 37 37 5 0.499 0.000 0.015 C91 C101 H6 C111 #11 37 37 5 37 -0.494 0.000 0.015 C111 C101 H6 C91 #9 37 37 5 37 0.503 0.000 0.015 C61 C111 C101 S131 #13 37 37 37 18 -2.825 0.006 0.035 C61 C111 S131 C101 #10 37 37 18 37 2.838 0.006 0.035 C101 C111 S131 C61 #6 37 37 18 37 -2.756 0.006 0.035 C21 N121 H1 H2 #19 63 40 28 28 39.939 -0.245 -0.007 C21 N121 H2 H1 #18 63 40 28 28 -39.192 -0.236 -0.007 H1 N121 H2 C21 #2 28 40 28 63 38.509 -0.228 -0.007 S131 N161 C171 H7 #24 18 43 1 28 36.170 0.000 0.000 S131 N161 H7 C171 #17 18 43 28 1 -33.921 0.000 0.000 C171 N161 H7 S131 #13 1 43 28 18 35.159 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6701 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S11 C21 #2 N31 #3 N41 44 63 66 66 0 0.490 0.001 0.000 7.000 0.000 S11 C21 #2 N121 #12 H1 44 63 40 28 0 -25.642 0.674 0.000 3.600 0.000 S11 C21 #2 N121 #12 H2 44 63 40 28 0 -160.673 0.394 0.000 3.600 0.000 S11 C51 #5 N41 #4 N31 44 63 66 66 0 -1.274 0.003 0.000 7.000 0.000 S11 C51 #5 C61 #6 C71 44 63 37 37 1 -65.992 1.502 0.000 1.800 0.000 S11 C51 #5 C61 #6 C111 44 63 37 37 1 116.883 1.432 0.000 1.800 0.000 C21 S11 #1 C51 #5 N41 63 44 63 66 0 1.279 0.003 0.000 7.000 0.000 C21 S11 #1 C51 #5 C61 63 44 63 37 0 -177.407 0.014 0.000 7.000 0.000 C21 N31 #3 N41 #4 C51 63 66 66 63 0 0.498 0.001 0.000 7.000 0.000 N31 C21 #2 S11 #1 C51 66 63 44 63 0 -0.983 0.002 0.000 7.000 0.000 N31 C21 #2 N121 #12 H1 66 63 40 28 0 153.811 0.701 0.000 3.600 0.000 N31 C21 #2 N121 #12 H2 66 63 40 28 0 18.780 0.373 0.000 3.600 0.000 N31 N41 #4 C51 #5 C61 66 66 63 37 0 177.365 0.015 0.000 7.000 0.000 N41 N31 #3 C21 #2 N121 66 66 63 40 0 -179.001 0.002 0.000 7.000 0.000 N41 C51 #5 C61 #6 C71 66 63 37 37 1 115.464 1.467 0.000 1.800 0.000 N41 C51 #5 C61 #6 C111 66 63 37 37 1 -61.661 1.394 0.000 1.800 0.000 C51 S11 #1 C21 #2 N121 63 44 63 40 0 178.525 0.005 0.000 7.000 0.000 C51 C61 #6 C71 #7 C81 63 37 37 37 0 -177.764 0.011 0.000 7.000 0.000 C51 C61 #6 C71 #7 H3 63 37 37 5 0 1.447 0.004 0.000 7.000 0.000 C51 C61 #6 C111 #11 C101 63 37 37 37 0 177.899 0.009 0.000 7.000 0.000 C51 C61 #6 C111 #11 S131 63 37 37 18 0 -5.401 0.062 0.000 7.000 0.000 C61 C71 #7 C81 #8 C91 37 37 37 37 0 0.164 0.000 0.000 7.000 0.000 C61 C71 #7 C81 #8 H4 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C61 C111 #11 C101 #10 C91 37 37 37 37 0 -0.639 0.001 0.000 7.000 0.000 C61 C111 #11 C101 #10 H6 37 37 37 5 0 178.780 0.003 0.000 7.000 0.000 C61 C111 #11 S131 #13 O141 37 37 18 32 0 -45.792 -0.723 -0.173 -0.965 -0.610 C61 C111 #11 S131 #13 O151 37 37 18 32 0 -177.569 -0.004 -0.173 -0.965 -0.610 C61 C111 #11 S131 #13 N161 37 37 18 43 0 68.628 -1.373 0.228 -1.741 -0.371 C71 C61 #6 C111 #11 C101 37 37 37 37 0 0.750 0.001 0.000 7.000 0.000 C71 C61 #6 C111 #11 S131 37 37 37 18 0 177.450 0.014 0.000 7.000 0.000 C71 C81 #8 C91 #9 C101 37 37 37 37 0 -0.037 0.000 0.000 7.000 0.000 C71 C81 #8 C91 #9 H5 37 37 37 5 0 -179.706 0.000 0.000 7.000 0.000 C81 C71 #7 C61 #6 C111 37 37 37 37 0 -0.515 0.001 0.000 7.000 0.000 C81 C91 #9 C101 #10 C111 37 37 37 37 0 0.272 0.000 0.000 7.000 0.000 C81 C91 #9 C101 #10 H6 37 37 37 5 0 -179.157 0.002 0.000 7.000 0.000 C91 C81 #8 C71 #7 H3 37 37 37 5 0 -179.060 0.002 0.000 7.000 0.000 C91 C101 #10 C111 #11 S131 37 37 37 18 0 -177.434 0.014 0.000 7.000 0.000 C101 C91 #9 C81 #8 H4 37 37 37 5 0 -179.879 0.000 0.000 7.000 0.000 C101 C111 #11 S131 #13 O141 37 37 18 32 0 130.989 -1.140 -0.173 -0.965 -0.610 C101 C111 #11 S131 #13 O151 37 37 18 32 0 -0.788 -0.783 -0.173 -0.965 -0.610 C101 C111 #11 S131 #13 N161 37 37 18 43 0 -114.591 -1.737 0.228 -1.741 -0.371 C111 C61 #6 C71 #7 H3 37 37 37 5 0 178.696 0.004 0.000 7.000 0.000 C111 C101 #10 C91 #9 H5 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000 C111 S131 #13 N161 #16 C171 37 18 43 1 0 61.023 -1.383 -1.139 -0.703 1.088 C111 S131 #13 N161 #16 H7 37 18 43 28 0 -79.372 -3.271 -2.014 -1.646 -2.068 S131 C111 #11 C101 #10 H6 18 37 37 5 0 1.985 0.008 0.000 7.000 0.000 S131 N161 #16 C171 #17 H8 18 43 1 5 0 45.540 -0.164 0.357 -0.918 0.000 S131 N161 #16 C171 #17 H9 18 43 1 5 0 -77.256 -0.655 0.357 -0.918 0.000 S131 N161 #16 C171 #17 H10 18 43 1 5 0 164.390 -0.060 0.357 -0.918 0.000 O141 S131 #13 N161 #16 C171 32 18 43 1 0 174.859 0.041 1.588 1.499 1.410 O141 S131 #13 N161 #16 H7 32 18 43 28 0 34.464 0.591 0.528 0.342 0.000 O151 S131 #13 N161 #16 C171 32 18 43 1 0 -52.916 2.275 1.588 1.499 1.410 O151 S131 #13 N161 #16 H7 32 18 43 28 0 166.689 0.025 0.528 0.342 0.000 H3 C71 #7 C81 #8 H4 5 37 37 5 0 0.781 0.001 0.000 7.000 0.000 H4 C81 #8 C91 #9 H5 5 37 37 5 0 0.452 0.000 0.000 7.000 0.000 H5 C91 #9 C101 #10 H6 5 37 37 5 0 0.512 0.001 0.000 7.000 0.000 H7 N161 #16 C171 #17 H8 28 43 1 5 0 -175.594 0.006 -0.249 0.382 0.343 H7 N161 #16 C171 #17 H9 28 43 1 5 0 61.610 0.113 -0.249 0.382 0.343 H7 N161 #16 C171 #17 H10 28 43 1 5 0 -56.744 0.077 -0.249 0.382 0.343 TOTAL TORSION STRAIN ENERGY = -0.0426 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -85.450 19.358 49.108 -29.750 -104.581 -0.227 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C61 #6 C21 #2 3.814 -0.030 0.222 -0.251 1.579 4.193 0.068 C61 #6 N31 #3 3.638 -0.038 0.179 -0.217 -1.210 3.955 0.063 C71 #7 S11 #1 3.380 1.008 2.256 -1.248 0.871 4.286 0.134 C71 #7 C21 #2 4.623 -0.052 0.019 -0.072 -4.926 4.193 0.068 C71 #7 N41 #4 3.493 0.011 0.294 -0.283 3.565 3.955 0.063 C81 #8 S11 #1 4.695 -0.106 0.041 -0.147 0.840 4.286 0.134 C81 #8 C51 #5 3.764 -0.014 0.261 -0.274 -3.185 4.193 0.068 C91 #9 C51 #5 4.279 -0.066 0.052 -0.119 -3.741 4.193 0.068 C91 #9 C61 #6 2.819 3.636 5.388 -1.752 -0.690 4.193 0.068 C101 #10 S11 #1 5.044 -0.076 0.016 -0.092 0.782 4.286 0.134 C101 #10 N41 #4 4.504 -0.042 0.012 -0.054 3.698 3.955 0.063 C101 #10 C51 #5 3.795 -0.024 0.236 -0.260 -3.159 4.193 0.068 C101 #10 C71 #7 2.789 4.044 5.922 -1.878 1.974 4.193 0.068 C111 #11 S11 #1 3.847 -0.027 0.514 -0.541 0.046 4.286 0.134 C111 #11 C21 #2 4.757 -0.046 0.013 -0.059 -0.287 4.193 0.068 C111 #11 N31 #3 4.425 -0.046 0.015 -0.060 0.226 3.955 0.063 C111 #11 N41 #4 3.186 0.332 0.845 -0.513 0.234 3.955 0.063 C111 #11 C81 #8 2.792 4.002 5.867 -1.865 0.118 4.193 0.068 N121 #12 N41 #4 3.532 -0.056 0.158 -0.214 20.782 3.767 0.070 N121 #12 C51 #5 3.703 -0.034 0.212 -0.245 -19.071 4.055 0.068 S131 #13 S11 #1 4.313 -0.251 0.185 -0.435 -8.810 4.203 0.258 S131 #13 C21 #2 4.778 -0.080 0.018 -0.098 45.993 4.100 0.133 S131 #13 N31 #3 4.313 -0.093 0.028 -0.121 -37.236 3.830 0.132 S131 #13 N41 #4 3.328 0.088 0.748 -0.660 -48.087 3.830 0.132 S131 #13 C51 #5 3.130 1.639 3.174 -1.535 36.847 4.100 0.133 S131 #13 C71 #7 4.075 -0.133 0.144 -0.278 -13.104 4.100 0.133 S131 #13 C81 #8 4.573 -0.098 0.032 -0.130 -15.589 4.100 0.133 S131 #13 C91 #9 4.047 -0.133 0.157 -0.290 -13.193 4.100 0.133 O141 #14 S11 #1 3.614 0.008 0.534 -0.525 4.713 4.075 0.120 O141 #14 C21 #2 4.043 -0.063 0.049 -0.111 -24.369 3.955 0.064 O141 #14 N31 #3 3.890 -0.063 0.029 -0.093 18.521 3.620 0.074 O141 #14 N41 #4 3.295 -0.033 0.240 -0.274 21.814 3.620 0.074 O141 #14 C51 #5 2.982 0.933 1.734 -0.801 -23.140 3.955 0.064 O141 #14 C61 #6 3.112 0.502 1.111 -0.609 -2.713 3.955 0.064 O141 #14 C71 #7 4.448 -0.046 0.014 -0.060 7.198 3.955 0.064 O141 #14 C101 #10 3.736 -0.054 0.132 -0.187 6.414 3.955 0.064 O151 #15 C51 #5 4.524 -0.042 0.011 -0.053 -15.342 3.955 0.064 O151 #15 C61 #6 3.921 -0.064 0.072 -0.136 -2.161 3.955 0.064 O151 #15 C91 #9 4.280 -0.054 0.023 -0.077 7.477 3.955 0.064 O151 #15 C101 #10 2.890 1.394 2.374 -0.980 8.260 3.955 0.064 N161 #16 S11 #1 4.703 -0.090 0.026 -0.117 5.107 4.162 0.130 N161 #16 C21 #2 4.630 -0.045 0.012 -0.057 -29.960 4.055 0.068 N161 #16 N31 #3 3.747 -0.070 0.075 -0.146 27.019 3.767 0.070 N161 #16 N41 #4 2.805 1.201 2.149 -0.948 35.929 3.767 0.070 N161 #16 C51 #5 3.281 0.329 0.866 -0.537 -29.609 4.055 0.068 N161 #16 C61 #6 3.337 0.236 0.717 -0.481 -3.560 4.055 0.068 N161 #16 C71 #7 4.623 -0.045 0.012 -0.057 9.740 4.055 0.068 N161 #16 C101 #10 3.737 -0.042 0.189 -0.231 9.014 4.055 0.068 C171 #17 N41 #4 3.594 -0.058 0.134 -0.192 -10.959 3.795 0.067 C171 #17 C51 #5 4.132 -0.066 0.056 -0.122 9.183 4.075 0.067 C171 #17 C61 #6 3.903 -0.061 0.115 -0.176 1.584 4.075 0.067 C171 #17 C101 #10 3.832 -0.054 0.145 -0.199 -4.564 4.075 0.067 C171 #17 C111 #11 3.221 0.485 1.097 -0.612 -0.244 4.075 0.067 C171 #17 O141 #14 3.879 -0.068 0.052 -0.120 -14.655 3.795 0.069 C171 #17 O151 #15 3.060 0.358 0.916 -0.559 -18.518 3.795 0.069 H1 #18 S11 #1 2.805 -0.030 0.028 -0.058 -2.791 2.793 0.030 H2 #19 N31 #3 2.544 -0.018 0.014 -0.032 -12.982 2.494 0.018 H3 #20 S11 #1 3.222 0.167 0.489 -0.323 -1.218 3.929 0.044 H3 #20 N41 #4 3.664 -0.027 0.011 -0.039 -4.534 3.368 0.034 H3 #20 C51 #5 2.691 0.750 1.202 -0.452 4.431 3.793 0.025 H3 #20 C91 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H3 #20 C101 #10 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H3 #20 C111 #11 3.410 -0.006 0.092 -0.098 -0.097 3.793 0.025 H4 #21 C61 #6 3.423 -0.007 0.088 -0.096 0.570 3.793 0.025 H4 #21 C101 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H4 #21 C111 #11 3.880 -0.024 0.018 -0.042 -0.114 3.793 0.025 H4 #21 H3 #20 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H5 #22 C61 #6 3.907 -0.024 0.017 -0.040 0.667 3.793 0.025 H5 #22 C71 #7 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #22 C111 #11 3.410 -0.006 0.093 -0.098 -0.097 3.793 0.025 H5 #22 H4 #21 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H6 #23 C61 #6 3.432 -0.009 0.086 -0.094 0.569 3.793 0.025 H6 #23 C71 #7 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H6 #23 C81 #8 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H6 #23 S131 #13 2.876 0.403 0.906 -0.503 18.478 3.643 0.054 H6 #23 O151 #15 2.457 0.759 1.289 -0.530 -12.914 3.368 0.034 H6 #23 H5 #22 2.467 0.061 0.205 -0.144 2.226 2.970 0.022 H7 #24 N41 #4 1.999 0.105 0.257 -0.153 -23.019 2.494 0.018 H7 #24 C51 #5 2.772 0.134 0.371 -0.237 16.064 3.403 0.031 H7 #24 C61 #6 3.262 -0.029 0.054 -0.083 2.232 3.403 0.031 H7 #24 C111 #11 3.083 -0.012 0.108 -0.119 -0.300 3.403 0.031 H8 #25 C101 #10 3.724 -0.024 0.031 -0.055 0.000 3.793 0.025 H8 #25 C111 #11 3.460 -0.012 0.078 -0.089 0.000 3.793 0.025 H8 #25 S131 #13 2.872 0.412 0.920 -0.508 0.000 3.643 0.054 H8 #25 O151 #15 2.677 0.229 0.535 -0.306 0.000 3.368 0.034 H9 #26 N41 #4 3.357 -0.034 0.035 -0.069 0.000 3.368 0.034 H9 #26 C51 #5 3.802 -0.025 0.024 -0.048 0.000 3.793 0.025 H9 #26 C61 #6 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025 H9 #26 C101 #10 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025 H9 #26 C111 #11 2.978 0.199 0.435 -0.236 0.000 3.793 0.025 H9 #26 S131 #13 3.097 0.085 0.397 -0.312 0.000 3.643 0.054 H9 #26 O151 #15 3.617 -0.029 0.014 -0.043 0.000 3.368 0.034 H9 #26 H7 #24 2.505 -0.004 0.082 -0.086 0.000 2.792 0.021 H10 #27 S131 #13 3.611 -0.054 0.061 -0.115 0.000 3.643 0.054 H10 #27 H7 #24 2.450 0.007 0.106 -0.099 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4(5)-(2,3-DIMETHYLBENZYL)-IMIDAZOLE HYDROCHLORIDE MONOHYDRA 981051408 New Structure Name/Conformational Index: CUBTUO RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NIM+ N2 #2 NIM+ C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CR C8 #10 C5 C9 #11 CIM+ C10 #12 C5 C11 #13 CR C12 #14 CR H1 #15 HC H2 #16 HC H3 #17 HIM+ H4 #18 HC H5 #19 HIM+ H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC H15 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 81 N2 #2 81 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 1 C8 #10 78 C9 #11 80 C10 #12 78 C11 #13 1 C12 #14 1 H1 #15 5 H2 #16 5 H3 #17 36 H4 #18 5 H5 #19 36 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 H15 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.500 N2 #2 0.500 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.700 N2 #2 -0.700 C1 #3 -0.143 C2 #4 -0.143 C3 #5 -0.143 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 0.311 C8 #10 0.182 C9 #11 0.650 C10 #12 0.200 C11 #13 0.143 C12 #14 0.143 H1 #15 0.150 H2 #16 0.150 H3 #17 0.450 H4 #18 0.150 H5 #19 0.450 H6 #20 0.150 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 62.99489 Bond Stretching 3.30773 Angle Bending 3.06472 Out-of-Plane Bending 0.03734 Stretch-Bend 0.24953 Bond Torsion Rotatable Bonds 0.13170 Ring Bonds 0.11111 Total Torsion 0.24281 Nonbonded vdW Repulsion 49.16804 vdW Attraction -26.73220 Net vdW 22.43584 Electrostatic 33.65690 RMS gradient = 2.76E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C8 #10 81 78 0 1.395 1.381 0.014 0.070 5.046 N1 #1 C9 #11 81 80 0 1.333 1.335 -0.002 0.003 8.237 N1 #1 H3 #17 81 36 0 1.021 1.016 0.005 0.013 6.980 N2 #2 C9 #11 81 80 0 1.335 1.335 0.000 0.000 8.237 N2 #2 C10 #12 81 78 0 1.378 1.381 -0.003 0.004 5.046 N2 #2 H5 #19 81 36 0 1.018 1.016 0.002 0.002 6.980 C1 #3 C2 #4 37 37 0 1.419 1.374 0.045 0.732 5.573 C1 #3 C6 #8 37 37 0 1.407 1.374 0.033 0.418 5.573 C1 #3 C7 #9 37 1 0 1.515 1.486 0.029 0.282 4.957 C2 #4 C3 #5 37 37 0 1.415 1.374 0.041 0.634 5.573 C2 #4 C11 #13 37 1 0 1.511 1.486 0.025 0.208 4.957 C3 #5 C4 #6 37 37 0 1.404 1.374 0.030 0.331 5.573 C3 #5 C12 #14 37 1 0 1.508 1.486 0.022 0.162 4.957 C4 #6 C5 #7 37 37 0 1.390 1.374 0.016 0.099 5.573 C4 #6 H1 #15 37 5 0 1.089 1.084 0.005 0.011 5.306 C5 #7 C6 #8 37 37 0 1.390 1.374 0.016 0.094 5.573 C5 #7 H2 #16 37 5 0 1.088 1.084 0.004 0.006 5.306 C6 #8 H15 #29 37 5 0 1.089 1.084 0.005 0.010 5.306 C7 #9 C8 #10 1 78 0 1.489 1.465 0.024 0.185 4.593 C7 #9 H7 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #9 H8 #22 1 5 0 1.097 1.093 0.004 0.007 4.766 C8 #10 C10 #12 78 78 0 1.375 1.374 0.001 0.001 5.573 C9 #11 H4 #18 80 5 0 1.084 1.076 0.008 0.024 5.633 C10 #12 H6 #20 78 5 0 1.077 1.080 -0.003 0.004 5.506 C11 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #13 H10 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #13 H11 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #14 H12 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #14 H13 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #14 H14 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.3077 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C8 N1 #1 C9 78 81 80 0 111.483 110.556 0.927 0.018 0.957 C8 N1 #1 H3 78 81 36 0 123.821 124.658 -0.837 0.009 0.578 C9 N1 #1 H3 80 81 36 0 124.695 124.787 -0.092 0.000 0.575 C9 N2 #2 C10 80 81 78 0 110.525 110.556 -0.031 0.000 0.957 C9 N2 #2 H5 80 81 36 0 124.113 124.787 -0.674 0.006 0.575 C10 N2 #2 H5 78 81 36 0 125.361 124.658 0.703 0.006 0.578 C2 C1 #3 C6 37 37 37 0 119.597 119.977 -0.380 0.002 0.669 C2 C1 #3 C7 37 37 1 0 122.611 120.419 2.192 0.083 0.803 C6 C1 #3 C7 37 37 1 0 117.748 120.419 -2.671 0.128 0.803 C1 C2 #4 C3 37 37 37 0 119.079 119.977 -0.898 0.012 0.669 C1 C2 #4 C11 37 37 1 0 120.678 120.419 0.259 0.001 0.803 C3 C2 #4 C11 37 37 1 0 120.153 120.419 -0.266 0.001 0.803 C2 C3 #5 C4 37 37 37 0 119.731 119.977 -0.246 0.001 0.669 C2 C3 #5 C12 37 37 1 0 122.178 120.419 1.759 0.054 0.803 C4 C3 #5 C12 37 37 1 0 118.091 120.419 -2.328 0.097 0.803 C3 C4 #6 C5 37 37 37 0 120.920 119.977 0.943 0.013 0.669 C3 C4 #6 H1 37 37 5 0 120.330 120.571 -0.241 0.001 0.563 C5 C4 #6 H1 37 37 5 0 118.739 120.571 -1.832 0.042 0.563 C4 C5 #7 C6 37 37 37 0 119.814 119.977 -0.163 0.000 0.669 C4 C5 #7 H2 37 37 5 0 119.845 120.571 -0.726 0.007 0.563 C6 C5 #7 H2 37 37 5 0 120.331 120.571 -0.240 0.001 0.563 C1 C6 #8 C5 37 37 37 0 120.815 119.977 0.838 0.010 0.669 C1 C6 #8 H15 37 37 5 0 120.838 120.571 0.267 0.001 0.563 C5 C6 #8 H15 37 37 5 0 118.343 120.571 -2.228 0.062 0.563 C1 C7 #9 C8 37 1 78 0 113.080 110.638 2.442 0.129 1.005 C1 C7 #9 H7 37 1 5 0 110.744 109.491 1.253 0.021 0.627 C1 C7 #9 H8 37 1 5 0 109.728 109.491 0.237 0.001 0.627 C8 C7 #9 H7 78 1 5 0 109.240 109.078 0.162 0.000 0.640 C8 C7 #9 H8 78 1 5 0 107.999 109.078 -1.079 0.016 0.640 H7 C7 #9 H8 5 1 5 0 105.752 108.836 -3.084 0.110 0.516 N1 C8 #10 C7 81 78 1 0 124.492 121.477 3.015 0.183 0.938 N1 C8 #10 C10 81 78 78 0 104.512 105.130 -0.618 0.011 1.302 C7 C8 #10 C10 1 78 78 0 130.996 130.960 0.036 0.000 0.744 N1 C9 #11 N2 81 80 81 0 106.226 108.609 -2.383 0.153 1.205 N1 C9 #11 H4 81 80 5 0 126.869 125.682 1.187 0.020 0.651 N2 C9 #11 H4 81 80 5 0 126.905 125.682 1.223 0.021 0.651 N2 C10 #12 C8 81 78 78 0 107.254 105.130 2.124 0.127 1.302 N2 C10 #12 H6 81 78 5 0 118.565 109.881 8.684 0.842 0.542 C8 C10 #12 H6 78 78 5 0 134.181 128.000 6.181 0.438 0.546 C2 C11 #13 H9 37 1 5 0 111.338 109.491 1.847 0.046 0.627 C2 C11 #13 H10 37 1 5 0 112.341 109.491 2.850 0.109 0.627 C2 C11 #13 H11 37 1 5 0 109.792 109.491 0.301 0.001 0.627 H9 C11 #13 H10 5 1 5 0 105.404 108.836 -3.432 0.136 0.516 H9 C11 #13 H11 5 1 5 0 109.206 108.836 0.370 0.002 0.516 H10 C11 #13 H11 5 1 5 0 108.618 108.836 -0.218 0.001 0.516 C3 C12 #14 H12 37 1 5 0 110.482 109.491 0.991 0.013 0.627 C3 C12 #14 H13 37 1 5 0 110.168 109.491 0.677 0.006 0.627 C3 C12 #14 H14 37 1 5 0 111.594 109.491 2.103 0.060 0.627 H12 C12 #14 H13 5 1 5 0 109.792 108.836 0.956 0.010 0.516 H12 C12 #14 H14 5 1 5 0 107.026 108.836 -1.810 0.038 0.516 H13 C12 #14 H14 5 1 5 0 107.687 108.836 -1.149 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 3.0647 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C8 N1 #1 C9 78 81 80 0 111.483 0.927 0.014 0.012 0.366 C9 N1 #1 C8 80 81 78 0 111.483 0.927 -0.002 -0.002 0.419 C8 N1 #1 H3 78 81 36 0 123.821 -0.837 0.014 -0.011 0.368 H3 N1 #1 C8 36 81 78 0 123.821 -0.837 0.005 0.000 0.021 C9 N1 #1 H3 80 81 36 0 124.695 -0.092 -0.002 0.000 0.422 H3 N1 #1 C9 36 81 80 0 124.695 -0.092 0.005 0.000 0.018 C9 N2 #2 C10 80 81 78 0 110.525 -0.031 0.000 0.000 0.419 C10 N2 #2 C9 78 81 80 0 110.525 -0.031 -0.003 0.000 0.366 C9 N2 #2 H5 80 81 36 0 124.113 -0.674 0.000 0.000 0.422 H5 N2 #2 C9 36 81 80 0 124.113 -0.674 0.002 0.000 0.018 C10 N2 #2 H5 78 81 36 0 125.361 0.703 -0.003 -0.002 0.368 H5 N2 #2 C10 36 81 78 0 125.361 0.703 0.002 0.000 0.021 C2 C1 #3 C6 37 37 37 0 119.597 -0.380 0.045 0.018 -0.411 C6 C1 #3 C2 37 37 37 0 119.597 -0.380 0.033 0.013 -0.411 C2 C1 #3 C7 37 37 1 0 122.611 2.192 0.045 0.076 0.311 C7 C1 #3 C2 1 37 37 0 122.611 2.192 0.029 0.077 0.485 C6 C1 #3 C7 37 37 1 0 117.748 -2.671 0.033 -0.070 0.311 C7 C1 #3 C6 1 37 37 0 117.748 -2.671 0.029 -0.094 0.485 C1 C2 #4 C3 37 37 37 0 119.079 -0.898 0.045 0.041 -0.411 C3 C2 #4 C1 37 37 37 0 119.079 -0.898 0.041 0.038 -0.411 C1 C2 #4 C11 37 37 1 0 120.678 0.259 0.045 0.009 0.311 C11 C2 #4 C1 1 37 37 0 120.678 0.259 0.025 0.008 0.485 C3 C2 #4 C11 37 37 1 0 120.153 -0.266 0.041 -0.009 0.311 C11 C2 #4 C3 1 37 37 0 120.153 -0.266 0.025 -0.008 0.485 C2 C3 #5 C4 37 37 37 0 119.731 -0.246 0.041 0.011 -0.411 C4 C3 #5 C2 37 37 37 0 119.731 -0.246 0.030 0.008 -0.411 C2 C3 #5 C12 37 37 1 0 122.178 1.759 0.041 0.057 0.311 C12 C3 #5 C2 1 37 37 0 122.178 1.759 0.022 0.047 0.485 C4 C3 #5 C12 37 37 1 0 118.091 -2.328 0.030 -0.054 0.311 C12 C3 #5 C4 1 37 37 0 118.091 -2.328 0.022 -0.062 0.485 C3 C4 #6 C5 37 37 37 0 120.920 0.943 0.030 -0.029 -0.411 C5 C4 #6 C3 37 37 37 0 120.920 0.943 0.016 -0.016 -0.411 C3 C4 #6 H1 37 37 5 0 120.330 -0.241 0.030 -0.004 0.250 H1 C4 #6 C3 5 37 37 0 120.330 -0.241 0.005 -0.001 0.279 C5 C4 #6 H1 37 37 5 0 118.739 -1.832 0.016 -0.018 0.250 H1 C4 #6 C5 5 37 37 0 118.739 -1.832 0.005 -0.007 0.279 C4 C5 #7 C6 37 37 37 0 119.814 -0.163 0.016 0.003 -0.411 C6 C5 #7 C4 37 37 37 0 119.814 -0.163 0.016 0.003 -0.411 C4 C5 #7 H2 37 37 5 0 119.845 -0.726 0.016 -0.007 0.250 H2 C5 #7 C4 5 37 37 0 119.845 -0.726 0.004 -0.002 0.279 C6 C5 #7 H2 37 37 5 0 120.331 -0.240 0.016 -0.002 0.250 H2 C5 #7 C6 5 37 37 0 120.331 -0.240 0.004 -0.001 0.279 C1 C6 #8 C5 37 37 37 0 120.815 0.838 0.033 -0.029 -0.411 C5 C6 #8 C1 37 37 37 0 120.815 0.838 0.016 -0.013 -0.411 C1 C6 #8 H15 37 37 5 0 120.838 0.267 0.033 0.006 0.250 H15 C6 #8 C1 5 37 37 0 120.838 0.267 0.005 0.001 0.279 C5 C6 #8 H15 37 37 5 0 118.343 -2.228 0.016 -0.022 0.250 H15 C6 #8 C5 5 37 37 0 118.343 -2.228 0.005 -0.008 0.279 C1 C7 #9 C8 37 1 78 0 113.080 2.442 0.029 0.053 0.300 C8 C7 #9 C1 78 1 37 0 113.080 2.442 0.024 0.045 0.300 C1 C7 #9 H7 37 1 5 0 110.744 1.253 0.029 0.026 0.287 H7 C7 #9 C1 5 1 37 0 110.744 1.253 0.003 0.001 0.074 C1 C7 #9 H8 37 1 5 0 109.728 0.237 0.029 0.005 0.287 H8 C7 #9 C1 5 1 37 0 109.728 0.237 0.004 0.000 0.074 C8 C7 #9 H7 78 1 5 0 109.240 0.162 0.024 0.003 0.300 H7 C7 #9 C8 5 1 78 0 109.240 0.162 0.003 0.000 0.100 C8 C7 #9 H8 78 1 5 0 107.999 -1.079 0.024 -0.020 0.300 H8 C7 #9 C8 5 1 78 0 107.999 -1.079 0.004 -0.001 0.100 H7 C7 #9 H8 5 1 5 0 105.752 -3.084 0.003 -0.002 0.115 H8 C7 #9 H7 5 1 5 0 105.752 -3.084 0.004 -0.004 0.115 N1 C8 #10 C7 81 78 1 0 124.492 3.015 0.014 0.032 0.300 C7 C8 #10 N1 1 78 81 0 124.492 3.015 0.024 0.055 0.300 N1 C8 #10 C10 81 78 78 0 104.512 -0.618 0.014 -0.007 0.314 C10 C8 #10 N1 78 78 81 0 104.512 -0.618 0.001 0.001 -0.398 C7 C8 #10 C10 1 78 78 0 130.996 0.036 0.024 0.001 0.300 C10 C8 #10 C7 78 78 1 0 130.996 0.036 0.001 0.000 0.300 N1 C9 #11 N2 81 80 81 0 106.226 -2.383 -0.002 0.010 0.732 N2 C9 #11 N1 81 80 81 0 106.226 -2.383 0.000 -0.001 0.732 N1 C9 #11 H4 81 80 5 0 126.869 1.187 -0.002 -0.005 0.691 H4 C9 #11 N1 5 80 81 0 126.869 1.187 0.008 -0.002 -0.101 N2 C9 #11 H4 81 80 5 0 126.905 1.223 0.000 0.001 0.691 H4 C9 #11 N2 5 80 81 0 126.905 1.223 0.008 -0.002 -0.101 N2 C10 #12 C8 81 78 78 0 107.254 2.124 -0.003 -0.005 0.314 C8 C10 #12 N2 78 78 81 0 107.254 2.124 0.001 -0.003 -0.398 N2 C10 #12 H6 81 78 5 0 118.565 8.684 -0.003 -0.017 0.250 H6 C10 #12 N2 5 78 81 0 118.565 8.684 -0.003 -0.006 0.083 C8 C10 #12 H6 78 78 5 0 134.181 6.181 0.001 0.005 0.250 H6 C10 #12 C8 5 78 78 0 134.181 6.181 -0.003 -0.014 0.279 C2 C11 #13 H9 37 1 5 0 111.338 1.847 0.025 0.033 0.287 H9 C11 #13 C2 5 1 37 0 111.338 1.847 0.001 0.000 0.074 C2 C11 #13 H10 37 1 5 0 112.341 2.850 0.025 0.051 0.287 H10 C11 #13 C2 5 1 37 0 112.341 2.850 0.001 0.000 0.074 C2 C11 #13 H11 37 1 5 0 109.792 0.301 0.025 0.005 0.287 H11 C11 #13 C2 5 1 37 0 109.792 0.301 0.001 0.000 0.074 H9 C11 #13 H10 5 1 5 0 105.404 -3.432 0.001 -0.001 0.115 H10 C11 #13 H9 5 1 5 0 105.404 -3.432 0.001 -0.001 0.115 H9 C11 #13 H11 5 1 5 0 109.206 0.370 0.001 0.000 0.115 H11 C11 #13 H9 5 1 5 0 109.206 0.370 0.001 0.000 0.115 H10 C11 #13 H11 5 1 5 0 108.618 -0.218 0.001 0.000 0.115 H11 C11 #13 H10 5 1 5 0 108.618 -0.218 0.001 0.000 0.115 C3 C12 #14 H12 37 1 5 0 110.482 0.991 0.022 0.016 0.287 H12 C12 #14 C3 5 1 37 0 110.482 0.991 0.002 0.000 0.074 C3 C12 #14 H13 37 1 5 0 110.168 0.677 0.022 0.011 0.287 H13 C12 #14 C3 5 1 37 0 110.168 0.677 0.001 0.000 0.074 C3 C12 #14 H14 37 1 5 0 111.594 2.103 0.022 0.033 0.287 H14 C12 #14 C3 5 1 37 0 111.594 2.103 0.002 0.001 0.074 H12 C12 #14 H13 5 1 5 0 109.792 0.956 0.002 0.000 0.115 H13 C12 #14 H12 5 1 5 0 109.792 0.956 0.001 0.000 0.115 H12 C12 #14 H14 5 1 5 0 107.026 -1.810 0.002 -0.001 0.115 H14 C12 #14 H12 5 1 5 0 107.026 -1.810 0.002 -0.001 0.115 H13 C12 #14 H14 5 1 5 0 107.687 -1.149 0.001 0.000 0.115 H14 C12 #14 H13 5 1 5 0 107.687 -1.149 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2495 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C8 N1 C9 H3 #17 78 81 80 36 0.059 0.000 0.016 C8 N1 H3 C9 #11 78 81 36 80 -0.066 0.000 0.016 C9 N1 H3 C8 #10 80 81 36 78 0.067 0.000 0.016 C9 N2 C10 H5 #19 80 81 78 36 0.000 0.000 0.016 C9 N2 H5 C10 #12 80 81 36 78 0.000 0.000 0.016 C10 N2 H5 C9 #11 78 81 36 80 0.000 0.000 0.016 C2 C1 C6 C7 #9 37 37 37 1 -2.079 0.004 0.040 C2 C1 C7 C6 #8 37 37 1 37 2.146 0.004 0.040 C6 C1 C7 C2 #4 37 37 1 37 -2.043 0.004 0.040 C1 C2 C3 C11 #13 37 37 37 1 -2.963 0.008 0.040 C1 C2 C11 C3 #5 37 37 1 37 3.011 0.008 0.040 C3 C2 C11 C1 #3 37 37 1 37 -2.995 0.008 0.040 C2 C3 C4 C12 #14 37 37 37 1 0.121 0.000 0.040 C2 C3 C12 C4 #6 37 37 1 37 -0.124 0.000 0.040 C4 C3 C12 C2 #4 37 37 1 37 0.119 0.000 0.040 C3 C4 C5 H1 #15 37 37 37 5 -1.017 0.000 0.015 C3 C4 H1 C5 #7 37 37 5 37 1.010 0.000 0.015 C5 C4 H1 C3 #5 37 37 5 37 -0.995 0.000 0.015 C4 C5 C6 H2 #16 37 37 37 5 -0.977 0.000 0.015 C4 C5 H2 C6 #8 37 37 5 37 0.977 0.000 0.015 C6 C5 H2 C4 #6 37 37 5 37 -0.982 0.000 0.015 C1 C6 C5 H15 #29 37 37 37 5 0.594 0.000 0.015 C1 C6 H15 C5 #7 37 37 5 37 -0.594 0.000 0.015 C5 C6 H15 C1 #3 37 37 5 37 0.579 0.000 0.015 N1 C8 C7 C10 #12 81 78 1 78 0.000 0.000 0.045 N1 C8 C10 C7 #9 81 78 78 1 0.000 0.000 0.045 C7 C8 C10 N1 #1 1 78 78 81 0.000 0.000 0.045 N1 C9 N2 H4 #18 81 80 81 5 0.000 0.000 0.057 N1 C9 H4 N2 #2 81 80 5 81 0.000 0.000 0.057 N2 C9 H4 N1 #1 81 80 5 81 0.000 0.000 0.057 N2 C10 C8 H6 #20 81 78 78 5 0.000 0.000 0.046 N2 C10 H6 C8 #10 81 78 5 78 0.000 0.000 0.046 C8 C10 H6 N2 #2 78 78 5 81 0.000 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0373 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C8 #10 C7 #9 C1 81 78 1 37 0 -0.891 0.000 0.000 0.000 0.000 N1 C8 #10 C7 #9 H7 81 78 1 5 0 -124.707 0.000 0.000 0.000 0.000 N1 C8 #10 C7 #9 H8 81 78 1 5 0 120.727 0.000 0.000 0.000 0.000 N1 C8 #10 C10 #12 N2 81 78 78 81 0 -0.008 0.000 0.000 7.000 0.000 N1 C8 #10 C10 #12 H6 81 78 78 5 0 179.990 0.000 0.000 7.000 0.000 N1 C9 #11 N2 #2 C10 81 80 81 78 0 0.030 0.000 0.000 4.000 0.000 N1 C9 #11 N2 #2 H5 81 80 81 36 0 179.984 0.000 0.000 4.000 0.000 N2 C9 #11 N1 #1 C8 81 80 81 78 0 -0.036 0.000 0.000 4.000 0.000 N2 C9 #11 N1 #1 H3 81 80 81 36 0 179.892 0.000 0.000 4.000 0.000 N2 C10 #12 C8 #10 C7 81 78 78 1 0 -179.991 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 C4 37 37 37 37 0 -2.529 0.014 0.000 7.000 0.000 C1 C2 #4 C3 #5 C12 37 37 37 1 0 177.614 0.012 0.000 7.000 0.000 C1 C2 #4 C11 #13 H9 37 37 1 5 0 40.043 -0.076 0.000 -0.420 0.391 C1 C2 #4 C11 #13 H10 37 37 1 5 0 158.003 0.057 0.000 -0.420 0.391 C1 C2 #4 C11 #13 H11 37 37 1 5 0 -81.017 -0.303 0.000 -0.420 0.391 C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.434 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 H2 37 37 37 5 0 -179.302 0.001 0.000 7.000 0.000 C1 C7 #9 C8 #10 C10 37 1 78 78 0 179.089 0.000 0.000 0.000 0.000 C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.665 0.001 0.000 7.000 0.000 C2 C1 #3 C6 #8 H15 37 37 37 5 0 -179.974 0.000 0.000 7.000 0.000 C2 C1 #3 C7 #9 C8 37 37 1 78 0 -86.725 0.083 0.000 0.000 0.200 C2 C1 #3 C7 #9 H7 37 37 1 5 0 36.261 -0.014 0.000 -0.420 0.391 C2 C1 #3 C7 #9 H8 37 37 1 5 0 152.635 0.080 0.000 -0.420 0.391 C2 C3 #5 C4 #6 C5 37 37 37 37 0 1.465 0.005 0.000 7.000 0.000 C2 C3 #5 C4 #6 H1 37 37 37 5 0 -179.713 0.000 0.000 7.000 0.000 C2 C3 #5 C12 #14 H12 37 37 1 5 0 -53.290 -0.258 0.000 -0.420 0.391 C2 C3 #5 C12 #14 H13 37 37 1 5 0 68.194 -0.344 0.000 -0.420 0.391 C2 C3 #5 C12 #14 H14 37 37 1 5 0 -172.238 0.008 0.000 -0.420 0.391 C3 C2 #4 C1 #3 C6 37 37 37 37 0 2.135 0.010 0.000 7.000 0.000 C3 C2 #4 C1 #3 C7 37 37 37 1 0 179.666 0.000 0.000 7.000 0.000 C3 C2 #4 C11 #13 H9 37 37 1 5 0 -143.440 0.112 0.000 -0.420 0.391 C3 C2 #4 C11 #13 H10 37 37 1 5 0 -25.480 0.164 0.000 -0.420 0.391 C3 C2 #4 C11 #13 H11 37 37 1 5 0 95.500 -0.165 0.000 -0.420 0.391 C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.033 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H2 37 37 37 5 0 178.907 0.003 0.000 7.000 0.000 C4 C3 #5 C2 #4 C11 37 37 37 1 0 -179.101 0.002 0.000 7.000 0.000 C4 C3 #5 C12 #14 H12 37 37 1 5 0 126.851 0.110 0.000 -0.420 0.391 C4 C3 #5 C12 #14 H13 37 37 1 5 0 -111.665 0.010 0.000 -0.420 0.391 C4 C3 #5 C12 #14 H14 37 37 1 5 0 7.903 0.367 0.000 -0.420 0.391 C4 C5 #7 C6 #8 H15 37 37 37 5 0 178.891 0.003 0.000 7.000 0.000 C5 C4 #6 C3 #5 C12 37 37 37 1 0 -178.672 0.004 0.000 7.000 0.000 C5 C6 #8 C1 #3 C7 37 37 37 1 0 -178.316 0.006 0.000 7.000 0.000 C6 C1 #3 C2 #4 C11 37 37 37 1 0 178.689 0.004 0.000 7.000 0.000 C6 C1 #3 C7 #9 C8 37 37 1 78 0 90.850 0.104 0.000 0.000 0.200 C6 C1 #3 C7 #9 H7 37 37 1 5 0 -146.164 0.104 0.000 -0.420 0.391 C6 C1 #3 C7 #9 H8 37 37 1 5 0 -29.791 0.094 0.000 -0.420 0.391 C6 C5 #7 C4 #6 H1 37 37 37 5 0 -178.807 0.003 0.000 7.000 0.000 C7 C1 #3 C2 #4 C11 1 37 37 1 0 -3.780 0.030 0.000 7.000 0.000 C7 C1 #3 C6 #8 H15 1 37 37 5 0 2.376 0.012 0.000 7.000 0.000 C7 C8 #10 N1 #1 C9 1 78 81 80 0 -179.988 0.000 0.000 4.000 0.000 C7 C8 #10 N1 #1 H3 1 78 81 36 0 0.083 0.000 0.000 4.000 0.000 C7 C8 #10 C10 #12 H6 1 78 78 5 0 0.007 0.000 0.000 7.000 0.000 C8 N1 #1 C9 #11 H4 78 81 80 5 0 179.985 0.000 0.000 4.000 0.000 C8 C10 #12 N2 #2 C9 78 78 81 80 0 -0.014 0.000 0.000 4.000 0.000 C8 C10 #12 N2 #2 H5 78 78 81 36 0 -179.967 0.000 0.000 4.000 0.000 C9 N1 #1 C8 #10 C10 80 81 78 78 0 0.028 0.000 0.000 4.000 0.000 C9 N2 #2 C10 #12 H6 80 81 78 5 0 179.988 0.000 0.000 4.000 0.000 C10 N2 #2 C9 #11 H4 78 81 80 5 0 -179.991 0.000 0.000 4.000 0.000 C10 C8 #10 N1 #1 H3 78 78 81 36 0 -179.901 0.000 0.000 4.000 0.000 C10 C8 #10 C7 #9 H7 78 78 1 5 0 55.273 0.000 0.000 0.000 0.000 C10 C8 #10 C7 #9 H8 78 78 1 5 0 -59.293 0.000 0.000 0.000 0.000 C11 C2 #4 C3 #5 C12 1 37 37 1 0 1.042 0.002 0.000 7.000 0.000 C12 C3 #5 C4 #6 H1 1 37 37 5 0 0.150 0.000 0.000 7.000 0.000 H1 C4 #6 C5 #7 H2 5 37 37 5 0 0.066 0.000 0.000 7.000 0.000 H2 C5 #7 C6 #8 H15 5 37 37 5 0 0.023 0.000 0.000 7.000 0.000 H3 N1 #1 C9 #11 H4 36 81 80 5 0 -0.087 0.000 0.000 4.000 0.000 H4 C9 #11 N2 #2 H5 5 80 81 36 0 -0.037 0.000 0.000 4.000 0.000 H5 N2 #2 C10 #12 H6 36 81 78 5 0 0.035 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.2428 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 56.224 22.436 49.168 -26.732 33.657 0.132 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #3 N1 #1 2.884 1.517 2.541 -1.024 8.528 3.975 0.064 C2 #4 N1 #1 3.477 0.029 0.337 -0.307 9.458 3.975 0.064 C3 #5 N1 #1 4.455 -0.046 0.015 -0.061 7.405 3.975 0.064 C4 #6 C1 #3 2.802 3.867 5.691 -1.824 1.880 4.193 0.068 C5 #7 N1 #1 4.430 -0.047 0.016 -0.063 7.784 3.975 0.064 C5 #7 C2 #4 2.820 3.624 5.373 -1.749 1.868 4.193 0.068 C6 #8 N1 #1 3.481 0.027 0.332 -0.305 9.875 3.975 0.064 C6 #8 C3 #5 2.802 3.861 5.683 -1.822 1.880 4.193 0.068 C7 #9 N2 #2 3.685 -0.065 0.107 -0.172 -14.542 3.819 0.068 C7 #9 C3 #5 3.855 -0.057 0.134 -0.191 -2.851 4.075 0.067 C7 #9 C4 #6 4.315 -0.060 0.032 -0.091 -3.555 4.075 0.067 C7 #9 C5 #7 3.795 -0.049 0.163 -0.212 -3.027 4.075 0.067 C8 #10 C2 #4 3.364 0.384 0.950 -0.567 -1.905 4.193 0.068 C8 #10 C3 #5 4.604 -0.053 0.020 -0.073 -1.864 4.193 0.068 C8 #10 C5 #7 4.553 -0.056 0.023 -0.079 -1.970 4.193 0.068 C8 #10 C6 #8 3.326 0.465 1.074 -0.609 -2.014 4.193 0.068 C9 #11 C1 #3 4.207 -0.063 0.041 -0.104 -7.276 4.055 0.066 C9 #11 C7 #9 3.677 -0.055 0.149 -0.204 13.529 3.914 0.068 C10 #12 C1 #3 3.850 -0.039 0.198 -0.236 -1.833 4.193 0.068 C10 #12 C2 #4 4.665 -0.050 0.017 -0.067 -2.021 4.193 0.068 C10 #12 C6 #8 4.624 -0.052 0.019 -0.071 -2.132 4.193 0.068 C11 #13 N1 #1 3.850 -0.068 0.062 -0.129 -8.554 3.819 0.068 C11 #13 C4 #6 3.823 -0.053 0.149 -0.202 -1.384 4.075 0.067 C11 #13 C5 #7 4.331 -0.059 0.030 -0.089 -1.632 4.075 0.067 C11 #13 C6 #8 3.832 -0.054 0.144 -0.199 -1.381 4.075 0.067 C11 #13 C7 #9 3.007 0.827 1.604 -0.778 3.641 3.938 0.068 C11 #13 C8 #10 3.601 0.010 0.308 -0.298 2.375 4.075 0.067 C11 #13 C10 #12 4.648 -0.044 0.012 -0.056 2.028 4.075 0.067 C12 #14 C1 #3 3.845 -0.056 0.139 -0.194 -1.317 4.075 0.067 C12 #14 C5 #7 3.789 -0.048 0.166 -0.214 -1.396 4.075 0.067 C12 #14 C6 #8 4.308 -0.060 0.032 -0.092 -1.640 4.075 0.067 C12 #14 C11 #13 2.978 0.947 1.776 -0.829 1.694 3.938 0.068 H1 #15 C1 #3 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025 H1 #15 C2 #4 3.429 -0.008 0.087 -0.095 -1.541 3.793 0.025 H1 #15 C6 #8 3.384 -0.002 0.101 -0.103 -1.632 3.793 0.025 H1 #15 C12 #14 2.692 0.453 0.820 -0.368 1.955 3.599 0.028 H2 #16 C1 #3 3.419 -0.007 0.090 -0.097 -1.546 3.793 0.025 H2 #16 C2 #4 3.908 -0.024 0.017 -0.040 -1.806 3.793 0.025 H2 #16 C3 #5 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025 H2 #16 H1 #15 2.455 0.068 0.217 -0.149 2.237 2.970 0.022 H3 #17 N2 #2 3.120 -0.036 0.040 -0.076 -24.751 3.146 0.036 H3 #17 C1 #3 2.594 0.393 0.757 -0.364 -8.111 3.403 0.031 H3 #17 C2 #4 2.995 0.009 0.153 -0.144 -7.043 3.403 0.031 H3 #17 C6 #8 3.026 0.000 0.135 -0.135 -7.287 3.403 0.031 H3 #17 C7 #9 2.832 0.028 0.198 -0.170 12.112 3.276 0.033 H3 #17 C10 #12 3.175 -0.023 0.075 -0.099 6.951 3.403 0.031 H4 #18 C8 #10 3.303 0.015 0.136 -0.121 2.028 3.793 0.025 H4 #18 C10 #12 3.279 0.021 0.148 -0.127 2.245 3.793 0.025 H4 #18 H3 #17 2.564 -0.012 0.061 -0.074 6.430 2.792 0.021 H5 #19 N1 #1 3.114 -0.036 0.041 -0.077 -24.795 3.146 0.036 H5 #19 C8 #10 3.199 -0.025 0.068 -0.094 6.277 3.403 0.031 H5 #19 H4 #18 2.557 -0.011 0.064 -0.075 6.448 2.792 0.021 H6 #20 N1 #1 3.261 -0.030 0.058 -0.088 -7.898 3.409 0.033 H6 #20 C7 #9 3.123 0.020 0.162 -0.141 3.668 3.599 0.028 H6 #20 C9 #11 3.224 -0.010 0.100 -0.110 7.416 3.563 0.029 H6 #20 H5 #19 2.485 0.000 0.090 -0.090 6.633 2.792 0.021 H7 #21 N1 #1 3.274 -0.031 0.055 -0.085 0.000 3.409 0.033 H7 #21 C2 #4 2.760 0.558 0.942 -0.384 0.000 3.793 0.025 H7 #21 C6 #8 3.356 0.003 0.112 -0.109 0.000 3.793 0.025 H7 #21 C10 #12 2.916 0.273 0.544 -0.270 0.000 3.793 0.025 H7 #21 C11 #13 2.680 0.480 0.858 -0.379 0.000 3.599 0.028 H8 #22 N1 #1 3.239 -0.029 0.063 -0.091 0.000 3.409 0.033 H8 #22 C2 #4 3.422 -0.007 0.089 -0.096 0.000 3.793 0.025 H8 #22 C5 #7 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025 H8 #22 C6 #8 2.615 1.020 1.561 -0.541 0.000 3.793 0.025 H8 #22 C10 #12 2.918 0.270 0.538 -0.269 0.000 3.793 0.025 H9 #23 N1 #1 3.216 -0.027 0.068 -0.096 0.000 3.409 0.033 H9 #23 C1 #3 2.748 0.588 0.982 -0.394 0.000 3.793 0.025 H9 #23 C3 #5 3.377 -0.001 0.104 -0.105 0.000 3.793 0.025 H9 #23 C7 #9 2.712 0.410 0.761 -0.351 0.000 3.599 0.028 H9 #23 C8 #10 2.925 0.260 0.525 -0.265 0.000 3.793 0.025 H9 #23 C10 #12 3.782 -0.025 0.026 -0.050 0.000 3.793 0.025 H9 #23 H7 #21 2.340 0.165 0.367 -0.202 0.000 2.970 0.022 H10 #24 C1 #3 3.439 -0.009 0.084 -0.093 0.000 3.793 0.025 H10 #24 C3 #5 2.691 0.749 1.201 -0.451 0.000 3.793 0.025 H10 #24 C12 #14 2.575 0.776 1.265 -0.488 0.000 3.599 0.028 H11 #25 C1 #3 2.991 0.186 0.416 -0.230 0.000 3.793 0.025 H11 #25 C3 #5 3.085 0.108 0.296 -0.188 0.000 3.793 0.025 H11 #25 C7 #9 3.277 -0.013 0.091 -0.103 0.000 3.599 0.028 H11 #25 C12 #14 3.427 -0.025 0.052 -0.077 0.000 3.599 0.028 H11 #25 H7 #21 2.655 -0.003 0.087 -0.089 0.000 2.970 0.022 H12 #26 C2 #4 2.831 0.408 0.735 -0.327 0.000 3.793 0.025 H12 #26 C4 #6 3.259 0.027 0.159 -0.132 0.000 3.793 0.025 H12 #26 C11 #13 2.848 0.200 0.456 -0.256 0.000 3.599 0.028 H12 #26 H10 #24 2.421 0.091 0.254 -0.163 0.000 2.970 0.022 H12 #26 H11 #25 2.966 -0.022 0.022 -0.044 0.000 2.970 0.022 H13 #27 C2 #4 2.922 0.264 0.530 -0.266 0.000 3.793 0.025 H13 #27 C4 #6 3.164 0.063 0.223 -0.160 0.000 3.793 0.025 H13 #27 C11 #13 3.058 0.044 0.206 -0.162 0.000 3.599 0.028 H13 #27 H10 #24 2.365 0.138 0.327 -0.189 0.000 2.970 0.022 H14 #28 C2 #4 3.463 -0.012 0.077 -0.089 0.000 3.793 0.025 H14 #28 C4 #6 2.586 1.147 1.728 -0.582 0.000 3.793 0.025 H14 #28 C5 #7 3.973 -0.023 0.014 -0.036 0.000 3.793 0.025 H14 #28 H1 #15 2.316 0.193 0.410 -0.216 0.000 2.970 0.022 H15 #29 N1 #1 3.685 -0.027 0.012 -0.039 -9.337 3.409 0.033 H15 #29 C2 #4 3.437 -0.009 0.084 -0.093 -1.537 3.793 0.025 H15 #29 C3 #5 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025 H15 #29 C4 #6 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025 H15 #29 C7 #9 2.702 0.431 0.790 -0.359 4.229 3.599 0.028 H15 #29 C8 #10 3.404 -0.005 0.095 -0.100 2.625 3.793 0.025 H15 #29 H2 #16 2.456 0.068 0.216 -0.148 2.236 2.970 0.022 H15 #29 H8 #22 2.399 0.108 0.281 -0.173 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,5-DIMETHYL-2,3-EPOXY-4-HYDROXY-1-OXO-1,2,3,4-TETRAHYDRO-N 981051408 New Structure Name/Conformational Index: CUCDAF RING 1 HAS 3 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 2 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 OR O3 #3 O=CR C1 #4 CR C2 #5 CR3R C3 #6 CR3R C4 #7 C=OR C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CR C12 #15 CR H2 #16 HC H3 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H101 #21 HOR H111 #22 HC H112 #23 HC H113 #24 HC H121 #25 HC H122 #26 HC H123 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 O3 #3 7 C1 #4 1 C2 #5 22 C3 #6 22 C4 #7 3 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 1 C12 #15 1 H2 #16 5 H3 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H101 #21 21 H111 #22 5 H112 #23 5 H113 #24 5 H121 #25 5 H122 #26 5 H123 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H2 #16 0.000 H3 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H101 #21 0.000 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000 H121 #25 0.000 H122 #26 0.000 H123 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.680 O2 #2 -0.296 O3 #3 -0.570 C1 #4 0.518 C2 #5 -0.047 C3 #6 0.048 C4 #7 0.484 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.143 C9 #12 -0.143 C10 #13 0.086 C11 #14 0.000 C12 #15 0.143 H2 #16 0.100 H3 #17 0.100 H5 #18 0.150 H6 #19 0.150 H7 #20 0.150 H101 #21 0.400 H111 #22 0.000 H112 #23 0.000 H113 #24 0.000 H121 #25 0.000 H122 #26 0.000 H123 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 62.58537 Bond Stretching 4.44556 Angle Bending 4.14821 Out-of-Plane Bending 0.03834 Stretch-Bend 1.09477 Bond Torsion Rotatable Bonds 1.96133 Ring Bonds 6.27666 Total Torsion 8.23798 Nonbonded vdW Repulsion 62.14216 vdW Attraction -32.78998 Net vdW 29.35218 Electrostatic 15.26831 RMS gradient = 3.15E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #4 6 1 0 1.426 1.418 0.008 0.021 5.047 O1 #1 H101 #21 6 21 0 0.975 0.972 0.003 0.005 7.794 O2 #2 C2 #5 6 22 0 1.436 1.433 0.003 0.002 4.556 O2 #2 C3 #6 6 22 0 1.446 1.433 0.013 0.053 4.556 O3 #3 C4 #7 7 3 0 1.224 1.222 0.002 0.002 12.950 C1 #4 C2 #5 1 22 0 1.507 1.482 0.025 0.182 4.286 C1 #4 C9 #12 1 37 0 1.537 1.486 0.051 0.853 4.957 C1 #4 C11 #14 1 1 0 1.536 1.508 0.028 0.234 4.258 C2 #5 C3 #6 22 22 0 1.492 1.499 -0.007 0.016 3.969 C2 #5 H2 #16 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #6 C4 #7 22 3 0 1.471 1.465 0.006 0.011 4.593 C3 #6 H3 #17 22 5 0 1.083 1.082 0.001 0.000 5.191 C4 #7 C10 #13 3 37 1 1.485 1.457 0.028 0.243 4.488 C5 #8 C6 #9 37 37 0 1.387 1.374 0.013 0.064 5.573 C5 #8 C10 #13 37 37 0 1.403 1.374 0.029 0.312 5.573 C5 #8 H5 #18 37 5 0 1.089 1.084 0.005 0.009 5.306 C6 #9 C7 #10 37 37 0 1.390 1.374 0.016 0.104 5.573 C6 #9 H6 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C7 #10 C8 #11 37 37 0 1.410 1.374 0.036 0.486 5.573 C7 #10 H7 #20 37 5 0 1.089 1.084 0.005 0.011 5.306 C8 #11 C9 #12 37 37 0 1.424 1.374 0.050 0.907 5.573 C8 #11 C12 #15 37 1 0 1.509 1.486 0.023 0.187 4.957 C9 #12 C10 #13 37 37 0 1.419 1.374 0.045 0.729 5.573 C11 #14 H111 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #14 H112 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #14 H113 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #15 H121 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #15 H122 #26 1 5 0 1.092 1.093 -0.001 0.001 4.766 C12 #15 H123 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 4.4456 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 H101 1 6 21 0 105.893 106.503 -0.610 0.006 0.793 C2 O2 #2 C3 22 6 22 3 62.348 58.680 3.668 0.070 0.242 O1 C1 #4 C2 6 1 22 0 105.491 108.913 -3.422 0.338 1.287 O1 C1 #4 C9 6 1 37 0 110.709 107.978 2.731 0.141 0.878 O1 C1 #4 C11 6 1 1 0 108.452 108.133 0.319 0.002 0.992 C2 C1 #4 C9 22 1 37 0 113.877 108.586 5.291 0.613 1.037 C2 C1 #4 C11 22 1 1 0 108.337 110.125 -1.788 0.071 1.001 C9 C1 #4 C11 37 1 1 0 109.764 108.617 1.147 0.022 0.756 O2 C2 #5 C1 6 22 1 0 116.025 113.545 2.480 0.156 1.179 O2 C2 #5 C3 6 22 22 3 59.166 60.711 -1.545 0.011 0.205 O2 C2 #5 H2 6 22 5 0 116.942 117.836 -0.894 0.012 0.683 C1 C2 #5 C3 1 22 22 0 120.699 118.246 2.453 0.113 0.871 C1 C2 #5 H2 1 22 5 0 113.692 111.788 1.904 0.047 0.604 C3 C2 #5 H2 22 22 5 0 119.360 117.875 1.485 0.028 0.583 O2 C3 #6 C2 6 22 22 3 58.486 60.711 -2.225 0.023 0.205 O2 C3 #6 C4 6 22 3 0 114.846 113.646 1.200 0.037 1.184 O2 C3 #6 H3 6 22 5 0 117.162 117.836 -0.674 0.007 0.683 C2 C3 #6 C4 22 22 3 0 119.077 119.252 -0.175 0.001 0.861 C2 C3 #6 H3 22 22 5 0 118.308 117.875 0.433 0.002 0.583 C4 C3 #6 H3 3 22 5 0 116.255 116.738 -0.483 0.003 0.559 O3 C4 #7 C3 7 3 22 0 120.151 121.851 -1.700 0.070 1.093 O3 C4 #7 C10 7 3 37 1 122.209 119.968 2.241 0.080 0.734 C3 C4 #7 C10 22 3 37 1 117.640 114.995 2.645 0.141 0.940 C6 C5 #8 C10 37 37 37 0 120.184 119.977 0.207 0.001 0.669 C6 C5 #8 H5 37 37 5 0 119.383 120.571 -1.188 0.018 0.563 C10 C5 #8 H5 37 37 5 0 120.427 120.571 -0.144 0.000 0.563 C5 C6 #9 C7 37 37 37 0 119.527 119.977 -0.450 0.003 0.669 C5 C6 #9 H6 37 37 5 0 120.208 120.571 -0.363 0.002 0.563 C7 C6 #9 H6 37 37 5 0 120.263 120.571 -0.308 0.001 0.563 C6 C7 #10 C8 37 37 37 0 121.462 119.977 1.485 0.032 0.669 C6 C7 #10 H7 37 37 5 0 118.367 120.571 -2.204 0.061 0.563 C8 C7 #10 H7 37 37 5 0 120.170 120.571 -0.401 0.002 0.563 C7 C8 #11 C9 37 37 37 0 119.803 119.977 -0.174 0.000 0.669 C7 C8 #11 C12 37 37 1 0 116.531 120.419 -3.888 0.273 0.803 C9 C8 #11 C12 37 37 1 0 123.633 120.419 3.214 0.178 0.803 C1 C9 #12 C8 1 37 37 0 122.383 120.419 1.964 0.067 0.803 C1 C9 #12 C10 1 37 37 0 120.148 120.419 -0.271 0.001 0.803 C8 C9 #12 C10 37 37 37 0 117.371 119.977 -2.606 0.101 0.669 C4 C10 #13 C5 3 37 37 1 116.601 114.475 2.126 0.078 0.798 C4 C10 #13 C9 3 37 37 1 121.747 114.475 7.272 0.878 0.798 C5 C10 #13 C9 37 37 37 0 121.636 119.977 1.659 0.040 0.669 C1 C11 #14 H111 1 1 5 0 112.398 110.549 1.849 0.047 0.636 C1 C11 #14 H112 1 1 5 0 110.791 110.549 0.242 0.001 0.636 C1 C11 #14 H113 1 1 5 0 111.496 110.549 0.947 0.012 0.636 H111 C11 #14 H112 5 1 5 0 106.219 108.836 -2.617 0.079 0.516 H111 C11 #14 H113 5 1 5 0 107.784 108.836 -1.052 0.013 0.516 H112 C11 #14 H113 5 1 5 0 107.895 108.836 -0.941 0.010 0.516 C8 C12 #15 H121 37 1 5 0 110.097 109.491 0.606 0.005 0.627 C8 C12 #15 H122 37 1 5 0 111.969 109.491 2.478 0.083 0.627 C8 C12 #15 H123 37 1 5 0 111.206 109.491 1.715 0.040 0.627 H121 C12 #15 H122 5 1 5 0 109.961 108.836 1.125 0.014 0.516 H121 C12 #15 H123 5 1 5 0 107.430 108.836 -1.406 0.023 0.516 H122 C12 #15 H123 5 1 5 0 106.010 108.836 -2.826 0.092 0.516 TOTAL ANGLE STRAIN ENERGY = 4.1482 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 H101 1 6 21 0 105.893 -0.610 0.008 -0.003 0.256 H101 O1 #1 C1 21 6 1 0 105.893 -0.610 0.003 -0.001 0.143 C2 O2 #2 C3 22 6 22 5 62.348 3.668 0.003 0.007 0.300 C3 O2 #2 C2 22 6 22 5 62.348 3.668 0.013 0.036 0.300 O1 C1 #4 C2 6 1 22 0 105.491 -3.422 0.008 -0.020 0.300 C2 C1 #4 O1 22 1 6 0 105.491 -3.422 0.025 -0.064 0.300 O1 C1 #4 C9 6 1 37 0 110.709 2.731 0.008 0.016 0.310 C9 C1 #4 O1 37 1 6 0 110.709 2.731 0.051 0.056 0.160 O1 C1 #4 C11 6 1 1 0 108.452 0.319 0.008 0.003 0.417 C11 C1 #4 O1 1 1 6 0 108.452 0.319 0.028 0.004 0.173 C2 C1 #4 C9 22 1 37 0 113.877 5.291 0.025 0.099 0.300 C9 C1 #4 C2 37 1 22 0 113.877 5.291 0.051 0.205 0.300 C2 C1 #4 C11 22 1 1 0 108.337 -1.788 0.025 -0.034 0.300 C11 C1 #4 C2 1 1 22 0 108.337 -1.788 0.028 -0.038 0.300 C9 C1 #4 C11 37 1 1 0 109.764 1.147 0.051 0.039 0.260 C11 C1 #4 C9 1 1 37 0 109.764 1.147 0.028 0.012 0.152 O2 C2 #5 C1 6 22 1 0 116.025 2.480 0.003 0.005 0.300 C1 C2 #5 O2 1 22 6 0 116.025 2.480 0.025 0.047 0.300 O2 C2 #5 C3 6 22 22 5 59.166 -1.545 0.003 -0.003 0.300 C3 C2 #5 O2 22 22 6 5 59.166 -1.545 -0.007 0.009 0.300 O2 C2 #5 H2 6 22 5 0 116.942 -0.894 0.003 -0.002 0.300 H2 C2 #5 O2 5 22 6 0 116.942 -0.894 0.000 0.000 0.100 C1 C2 #5 C3 1 22 22 0 120.699 2.453 0.025 0.031 0.199 C3 C2 #5 C1 22 22 1 0 120.699 2.453 -0.007 -0.002 0.039 C1 C2 #5 H2 1 22 5 0 113.692 1.904 0.025 0.008 0.067 H2 C2 #5 C1 5 22 1 0 113.692 1.904 0.000 0.000 0.174 C3 C2 #5 H2 22 22 5 0 119.360 1.485 -0.007 -0.003 0.108 H2 C2 #5 C3 5 22 22 0 119.360 1.485 0.000 0.000 0.181 O2 C3 #6 C2 6 22 22 5 58.486 -2.225 0.013 -0.022 0.300 C2 C3 #6 O2 22 22 6 5 58.486 -2.225 -0.007 0.012 0.300 O2 C3 #6 C4 6 22 3 0 114.846 1.200 0.013 0.012 0.300 C4 C3 #6 O2 3 22 6 0 114.846 1.200 0.006 0.005 0.300 O2 C3 #6 H3 6 22 5 0 117.162 -0.674 0.013 -0.007 0.300 H3 C3 #6 O2 5 22 6 0 117.162 -0.674 0.001 0.000 0.100 C2 C3 #6 C4 22 22 3 0 119.077 -0.175 -0.007 0.001 0.300 C4 C3 #6 C2 3 22 22 0 119.077 -0.175 0.006 -0.001 0.300 C2 C3 #6 H3 22 22 5 0 118.308 0.433 -0.007 -0.001 0.108 H3 C3 #6 C2 5 22 22 0 118.308 0.433 0.001 0.000 0.181 C4 C3 #6 H3 3 22 5 0 116.255 -0.483 0.006 -0.002 0.300 H3 C3 #6 C4 5 22 3 0 116.255 -0.483 0.001 0.000 0.100 O3 C4 #7 C3 7 3 22 0 120.151 -1.700 0.002 -0.002 0.300 C3 C4 #7 O3 22 3 7 0 120.151 -1.700 0.006 -0.007 0.300 O3 C4 #7 C10 7 3 37 2 122.209 2.241 0.002 0.006 0.707 C10 C4 #7 O3 37 3 7 2 122.209 2.241 0.028 0.001 0.007 C3 C4 #7 C10 22 3 37 2 117.640 2.645 0.006 0.011 0.300 C10 C4 #7 C3 37 3 22 2 117.640 2.645 0.028 0.056 0.300 C6 C5 #8 C10 37 37 37 0 120.184 0.207 0.013 -0.003 -0.411 C10 C5 #8 C6 37 37 37 0 120.184 0.207 0.029 -0.006 -0.411 C6 C5 #8 H5 37 37 5 0 119.383 -1.188 0.013 -0.010 0.250 H5 C5 #8 C6 5 37 37 0 119.383 -1.188 0.005 -0.004 0.279 C10 C5 #8 H5 37 37 5 0 120.427 -0.144 0.029 -0.003 0.250 H5 C5 #8 C10 5 37 37 0 120.427 -0.144 0.005 0.000 0.279 C5 C6 #9 C7 37 37 37 0 119.527 -0.450 0.013 0.006 -0.411 C7 C6 #9 C5 37 37 37 0 119.527 -0.450 0.016 0.008 -0.411 C5 C6 #9 H6 37 37 5 0 120.208 -0.363 0.013 -0.003 0.250 H6 C6 #9 C5 5 37 37 0 120.208 -0.363 0.003 -0.001 0.279 C7 C6 #9 H6 37 37 5 0 120.263 -0.308 0.016 -0.003 0.250 H6 C6 #9 C7 5 37 37 0 120.263 -0.308 0.003 -0.001 0.279 C6 C7 #10 C8 37 37 37 0 121.462 1.485 0.016 -0.025 -0.411 C8 C7 #10 C6 37 37 37 0 121.462 1.485 0.036 -0.055 -0.411 C6 C7 #10 H7 37 37 5 0 118.367 -2.204 0.016 -0.023 0.250 H7 C7 #10 C6 5 37 37 0 118.367 -2.204 0.005 -0.008 0.279 C8 C7 #10 H7 37 37 5 0 120.170 -0.401 0.036 -0.009 0.250 H7 C7 #10 C8 5 37 37 0 120.170 -0.401 0.005 -0.002 0.279 C7 C8 #11 C9 37 37 37 0 119.803 -0.174 0.036 0.006 -0.411 C9 C8 #11 C7 37 37 37 0 119.803 -0.174 0.050 0.009 -0.411 C7 C8 #11 C12 37 37 1 0 116.531 -3.888 0.036 -0.110 0.311 C12 C8 #11 C7 1 37 37 0 116.531 -3.888 0.023 -0.111 0.485 C9 C8 #11 C12 37 37 1 0 123.633 3.214 0.050 0.125 0.311 C12 C8 #11 C9 1 37 37 0 123.633 3.214 0.023 0.092 0.485 C1 C9 #12 C8 1 37 37 0 122.383 1.964 0.051 0.123 0.485 C8 C9 #12 C1 37 37 1 0 122.383 1.964 0.050 0.077 0.311 C1 C9 #12 C10 1 37 37 0 120.148 -0.271 0.051 -0.017 0.485 C10 C9 #12 C1 37 37 1 0 120.148 -0.271 0.045 -0.009 0.311 C8 C9 #12 C10 37 37 37 0 117.371 -2.606 0.050 0.134 -0.411 C10 C9 #12 C8 37 37 37 0 117.371 -2.606 0.045 0.120 -0.411 C4 C10 #13 C5 3 37 37 1 116.601 2.126 0.028 0.027 0.179 C5 C10 #13 C4 37 37 3 1 116.601 2.126 0.029 0.033 0.217 C4 C10 #13 C9 3 37 37 1 121.747 7.272 0.028 0.092 0.179 C9 C10 #13 C4 37 37 3 1 121.747 7.272 0.045 0.177 0.217 C5 C10 #13 C9 37 37 37 0 121.636 1.659 0.029 -0.049 -0.411 C9 C10 #13 C5 37 37 37 0 121.636 1.659 0.045 -0.076 -0.411 C1 C11 #14 H111 1 1 5 0 112.398 1.849 0.028 0.030 0.227 H111 C11 #14 C1 5 1 1 0 112.398 1.849 0.001 0.000 0.070 C1 C11 #14 H112 1 1 5 0 110.791 0.242 0.028 0.004 0.227 H112 C11 #14 C1 5 1 1 0 110.791 0.242 0.004 0.000 0.070 C1 C11 #14 H113 1 1 5 0 111.496 0.947 0.028 0.015 0.227 H113 C11 #14 C1 5 1 1 0 111.496 0.947 0.003 0.001 0.070 H111 C11 #14 H112 5 1 5 0 106.219 -2.617 0.001 -0.001 0.115 H112 C11 #14 H111 5 1 5 0 106.219 -2.617 0.004 -0.003 0.115 H111 C11 #14 H113 5 1 5 0 107.784 -1.052 0.001 0.000 0.115 H113 C11 #14 H111 5 1 5 0 107.784 -1.052 0.003 -0.001 0.115 H112 C11 #14 H113 5 1 5 0 107.895 -0.941 0.004 -0.001 0.115 H113 C11 #14 H112 5 1 5 0 107.895 -0.941 0.003 -0.001 0.115 C8 C12 #15 H121 37 1 5 0 110.097 0.606 0.023 0.010 0.287 H121 C12 #15 C8 5 1 37 0 110.097 0.606 0.001 0.000 0.074 C8 C12 #15 H122 37 1 5 0 111.969 2.478 0.023 0.042 0.287 H122 C12 #15 C8 5 1 37 0 111.969 2.478 -0.001 -0.001 0.074 C8 C12 #15 H123 37 1 5 0 111.206 1.715 0.023 0.029 0.287 H123 C12 #15 C8 5 1 37 0 111.206 1.715 0.003 0.001 0.074 H121 C12 #15 H122 5 1 5 0 109.961 1.125 0.001 0.000 0.115 H122 C12 #15 H121 5 1 5 0 109.961 1.125 -0.001 0.000 0.115 H121 C12 #15 H123 5 1 5 0 107.430 -1.406 0.001 -0.001 0.115 H123 C12 #15 H121 5 1 5 0 107.430 -1.406 0.003 -0.001 0.115 H122 C12 #15 H123 5 1 5 0 106.010 -2.826 -0.001 0.001 0.115 H123 C12 #15 H122 5 1 5 0 106.010 -2.826 0.003 -0.003 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.0948 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 C4 C3 C10 #13 7 3 22 37 0.199 0.000 0.130 O3 C4 C10 C3 #6 7 3 37 22 -0.203 0.000 0.130 C3 C4 C10 O3 #3 22 3 37 7 0.194 0.000 0.130 C6 C5 C10 H5 #18 37 37 37 5 -0.762 0.000 0.015 C6 C5 H5 C10 #13 37 37 5 37 0.756 0.000 0.015 C10 C5 H5 C6 #9 37 37 5 37 -0.764 0.000 0.015 C5 C6 C7 H6 #19 37 37 37 5 0.417 0.000 0.015 C5 C6 H6 C7 #10 37 37 5 37 -0.420 0.000 0.015 C7 C6 H6 C5 #8 37 37 5 37 0.420 0.000 0.015 C6 C7 C8 H7 #20 37 37 37 5 -0.290 0.000 0.015 C6 C7 H7 C8 #11 37 37 5 37 0.281 0.000 0.015 C8 C7 H7 C6 #9 37 37 5 37 -0.286 0.000 0.015 C7 C8 C9 C12 #15 37 37 37 1 1.793 0.003 0.040 C7 C8 C12 C9 #12 37 37 1 37 -1.739 0.003 0.040 C9 C8 C12 C7 #10 37 37 1 37 1.868 0.003 0.040 C1 C9 C8 C10 #13 1 37 37 37 -3.209 0.009 0.040 C1 C9 C10 C8 #11 1 37 37 37 3.134 0.009 0.040 C8 C9 C10 C1 #4 37 37 37 1 -3.051 0.008 0.040 C4 C10 C5 C9 #12 3 37 37 37 -1.225 0.001 0.027 C4 C10 C9 C5 #8 3 37 37 37 1.288 0.001 0.027 C5 C10 C9 C4 #7 37 37 37 3 -1.286 0.001 0.027 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0383 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #4 C2 #5 O2 6 1 22 6 0 75.403 0.036 0.000 0.000 0.236 O1 C1 #4 C2 #5 C3 6 1 22 22 0 143.475 0.158 0.000 0.000 0.236 O1 C1 #4 C2 #5 H2 6 1 22 5 0 -64.492 0.003 0.000 0.000 0.236 O1 C1 #4 C9 #12 C8 6 1 37 37 0 40.689 0.035 0.000 0.000 0.150 O1 C1 #4 C9 #12 C10 6 1 37 37 0 -143.022 0.102 0.000 0.000 0.150 O1 C1 #4 C11 #14 H111 6 1 1 5 0 -62.935 0.376 -0.654 1.072 0.279 O1 C1 #4 C11 #14 H112 6 1 1 5 0 55.726 0.224 -0.654 1.072 0.279 O1 C1 #4 C11 #14 H113 6 1 1 5 0 175.910 0.008 -0.654 1.072 0.279 O2 C2 #5 C1 #4 C9 6 22 1 37 0 -46.196 0.030 0.000 0.000 0.236 O2 C2 #5 C1 #4 C11 6 22 1 1 0 -168.628 0.020 0.000 0.000 0.236 O2 C2 #5 C3 #6 C4 6 22 22 3 0 102.886 0.192 0.000 0.000 0.236 O2 C2 #5 C3 #6 H3 6 22 22 5 0 -106.139 0.206 0.000 0.000 0.236 O2 C3 #6 C2 #5 C1 6 22 22 1 0 -103.878 0.196 0.000 0.000 0.236 O2 C3 #6 C2 #5 H2 6 22 22 5 0 105.642 0.204 0.000 0.000 0.236 O2 C3 #6 C4 #7 O3 6 22 3 7 0 -132.178 0.580 0.000 0.400 0.400 O2 C3 #6 C4 #7 C10 6 22 3 37 2 47.597 0.000 0.000 0.000 0.000 O3 C4 #7 C3 #6 C2 7 3 22 22 0 161.500 0.127 0.000 0.400 0.400 O3 C4 #7 C3 #6 H3 7 3 22 5 0 9.944 0.385 0.000 0.400 0.400 O3 C4 #7 C10 #13 C5 7 3 37 37 1 17.806 0.211 0.000 2.256 0.000 O3 C4 #7 C10 #13 C9 7 3 37 37 1 -163.634 0.179 0.000 2.256 0.000 C1 C2 #5 O2 #2 C3 1 22 6 22 0 111.728 0.207 0.000 0.000 0.217 C1 C2 #5 C3 #6 C4 1 22 22 3 0 -0.992 0.236 0.000 0.000 0.236 C1 C2 #5 C3 #6 H3 1 22 22 5 0 149.983 0.118 0.000 0.000 0.236 C1 C9 #12 C8 #11 C7 1 37 37 37 0 176.848 0.021 0.000 7.000 0.000 C1 C9 #12 C8 #11 C12 1 37 37 1 0 -5.305 0.060 0.000 7.000 0.000 C1 C9 #12 C10 #13 C4 1 37 37 3 0 5.711 0.069 0.000 7.000 0.000 C1 C9 #12 C10 #13 C5 1 37 37 37 0 -175.802 0.038 0.000 7.000 0.000 C2 O2 #2 C3 #6 C4 22 6 22 3 0 -110.139 0.203 0.000 0.000 0.217 C2 O2 #2 C3 #6 H3 22 6 22 5 0 108.096 0.197 0.000 0.000 0.217 C2 C1 #4 O1 #1 H101 22 1 6 21 0 -64.979 0.003 0.000 0.000 0.200 C2 C1 #4 C9 #12 C8 22 1 37 37 0 159.349 0.053 0.000 0.000 0.200 C2 C1 #4 C9 #12 C10 22 1 37 37 0 -24.362 0.129 0.000 0.000 0.200 C2 C1 #4 C11 #14 H111 22 1 1 5 0 -176.965 0.002 0.000 0.000 0.300 C2 C1 #4 C11 #14 H112 22 1 1 5 0 -58.304 0.001 0.000 0.000 0.300 C2 C1 #4 C11 #14 H113 22 1 1 5 0 61.879 0.001 0.000 0.000 0.300 C2 C3 #6 C4 #7 C10 22 22 3 37 2 -18.724 0.000 0.000 0.000 0.000 C3 O2 #2 C2 #5 H2 22 6 22 5 0 -109.702 0.202 0.000 0.000 0.217 C3 C2 #5 C1 #4 C9 22 22 1 37 0 21.875 0.167 0.000 0.000 0.236 C3 C2 #5 C1 #4 C11 22 22 1 1 0 -100.556 0.180 0.000 0.000 0.236 C3 C4 #7 C10 #13 C5 22 3 37 37 1 -161.964 0.240 0.000 2.500 0.000 C3 C4 #7 C10 #13 C9 22 3 37 37 1 16.596 0.204 0.000 2.500 0.000 C4 C3 #6 C2 #5 H2 3 22 22 5 0 -151.472 0.109 0.000 0.000 0.236 C4 C10 #13 C5 #8 C6 3 37 37 37 0 177.561 0.013 0.000 7.000 0.000 C4 C10 #13 C5 #8 H5 3 37 37 5 0 -1.555 0.005 0.000 7.000 0.000 C4 C10 #13 C9 #12 C8 3 37 37 37 0 -177.819 0.010 0.000 7.000 0.000 C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.986 0.002 0.000 7.000 0.000 C5 C6 #9 C7 #10 H7 37 37 37 5 0 -179.344 0.001 0.000 7.000 0.000 C5 C10 #13 C9 #12 C8 37 37 37 37 0 0.669 0.001 0.000 7.000 0.000 C6 C5 #8 C10 #13 C9 37 37 37 37 0 -1.001 0.002 0.000 7.000 0.000 C6 C7 #10 C8 #11 C9 37 37 37 37 0 -1.303 0.004 0.000 7.000 0.000 C6 C7 #10 C8 #11 C12 37 37 37 1 0 -179.299 0.001 0.000 7.000 0.000 C7 C6 #9 C5 #8 C10 37 37 37 37 0 0.163 0.000 0.000 7.000 0.000 C7 C6 #9 C5 #8 H5 37 37 37 5 0 179.288 0.001 0.000 7.000 0.000 C7 C8 #11 C9 #12 C10 37 37 37 37 0 0.462 0.000 0.000 7.000 0.000 C7 C8 #11 C12 #15 H121 37 37 1 5 0 102.819 -0.082 0.000 -0.420 0.391 C7 C8 #11 C12 #15 H122 37 37 1 5 0 -134.527 0.124 0.000 -0.420 0.391 C7 C8 #11 C12 #15 H123 37 37 1 5 0 -16.134 0.293 0.000 -0.420 0.391 C8 C7 #10 C6 #9 H6 37 37 37 5 0 -179.497 0.001 0.000 7.000 0.000 C8 C9 #12 C1 #4 C11 37 37 1 1 0 -79.007 0.433 0.000 0.449 0.000 C9 C1 #4 O1 #1 H101 37 1 6 21 0 58.651 1.503 0.712 1.320 -0.507 C9 C1 #4 C2 #5 H2 37 1 22 5 0 173.908 0.006 0.000 0.000 0.236 C9 C1 #4 C11 #14 H111 37 1 1 5 0 58.131 0.001 0.000 0.000 0.389 C9 C1 #4 C11 #14 H112 37 1 1 5 0 176.792 0.003 0.000 0.000 0.389 C9 C1 #4 C11 #14 H113 37 1 1 5 0 -63.024 0.002 0.000 0.000 0.389 C9 C8 #11 C7 #10 H7 37 37 37 5 0 179.033 0.002 0.000 7.000 0.000 C9 C8 #11 C12 #15 H121 37 37 1 5 0 -75.093 -0.334 0.000 -0.420 0.391 C9 C8 #11 C12 #15 H122 37 37 1 5 0 47.561 -0.189 0.000 -0.420 0.391 C9 C8 #11 C12 #15 H123 37 37 1 5 0 165.954 0.026 0.000 -0.420 0.391 C9 C10 #13 C5 #8 H5 37 37 37 5 0 179.883 0.000 0.000 7.000 0.000 C10 C4 #7 C3 #6 H3 37 3 22 5 2 -170.281 0.000 0.000 0.000 0.000 C10 C5 #8 C6 #9 H6 37 37 37 5 0 -179.354 0.001 0.000 7.000 0.000 C10 C9 #12 C1 #4 C11 37 37 1 1 0 97.282 0.442 0.000 0.449 0.000 C10 C9 #12 C8 #11 C12 37 37 37 1 0 178.308 0.006 0.000 7.000 0.000 C11 C1 #4 O1 #1 H101 1 1 6 21 0 179.132 0.000 0.000 0.270 0.237 C11 C1 #4 C2 #5 H2 1 1 22 5 0 51.476 0.012 0.000 0.000 0.236 C12 C8 #11 C7 #10 H7 1 37 37 5 0 1.037 0.002 0.000 7.000 0.000 H2 C2 #5 C3 #6 H3 5 22 22 5 0 -0.496 0.236 0.000 0.000 0.236 H5 C5 #8 C6 #9 H6 5 37 37 5 0 -0.229 0.000 0.000 7.000 0.000 H6 C6 #9 C7 #10 H7 5 37 37 5 0 0.173 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.2380 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 46.582 29.352 62.142 -32.790 15.268 1.961 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.999 0.151 0.614 -0.463 16.439 3.558 0.076 O3 #3 O2 #2 3.458 -0.075 0.098 -0.173 11.979 3.526 0.076 C1 #4 O3 #3 4.163 -0.050 0.017 -0.067 -23.294 3.747 0.067 C2 #5 O3 #3 3.651 -0.063 0.101 -0.164 1.803 3.776 0.066 C3 #6 O1 #1 3.658 -0.063 0.108 -0.172 -2.192 3.799 0.067 C4 #7 O1 #1 4.201 -0.051 0.018 -0.069 -25.696 3.799 0.067 C4 #7 C1 #4 2.976 1.033 1.897 -0.864 20.648 3.961 0.068 C5 #8 O2 #2 4.178 -0.056 0.029 -0.085 3.487 3.936 0.063 C5 #8 O3 #3 2.796 1.724 2.797 -1.072 7.481 3.916 0.061 C5 #8 C1 #4 3.863 -0.058 0.131 -0.188 -4.950 4.075 0.067 C5 #8 C2 #5 4.309 -0.061 0.035 -0.096 0.537 4.095 0.067 C5 #8 C3 #6 3.767 -0.040 0.190 -0.231 -0.470 4.095 0.067 C6 #9 O3 #3 4.180 -0.053 0.026 -0.079 6.712 3.916 0.061 C6 #9 C1 #4 4.380 -0.057 0.026 -0.083 -5.831 4.075 0.067 C6 #9 C4 #7 3.745 -0.035 0.205 -0.240 -4.762 4.095 0.067 C7 #10 O1 #1 4.316 -0.050 0.019 -0.068 7.758 3.936 0.063 C7 #10 C1 #4 3.879 -0.059 0.124 -0.184 -4.930 4.075 0.067 C7 #10 C4 #7 4.260 -0.063 0.040 -0.103 -5.591 4.095 0.067 C8 #11 O1 #1 2.942 1.019 1.844 -0.825 8.122 3.936 0.063 C8 #11 O2 #2 4.196 -0.055 0.027 -0.082 3.322 3.936 0.063 C8 #11 C2 #5 3.862 -0.056 0.140 -0.196 0.429 4.095 0.067 C8 #11 C3 #6 4.348 -0.060 0.031 -0.090 -0.520 4.095 0.067 C8 #11 C4 #7 3.813 -0.049 0.165 -0.213 -4.477 4.095 0.067 C8 #11 C5 #8 2.810 3.757 5.547 -1.790 1.875 4.193 0.068 C9 #12 O2 #2 2.957 0.955 1.754 -0.799 3.518 3.936 0.063 C9 #12 O3 #3 3.639 -0.043 0.153 -0.197 5.523 3.916 0.061 C9 #12 C3 #6 2.938 1.799 2.944 -1.145 -0.574 4.095 0.067 C9 #12 C6 #9 2.844 3.332 4.989 -1.658 1.852 4.193 0.068 C10 #13 O1 #1 3.672 -0.047 0.150 -0.197 -3.923 3.936 0.063 C10 #13 O2 #2 2.963 0.927 1.714 -0.787 -2.109 3.936 0.063 C10 #13 C2 #5 2.916 1.959 3.161 -1.201 -0.340 4.095 0.067 C10 #13 C7 #10 2.777 4.208 6.135 -1.927 -1.139 4.193 0.068 C11 #14 O2 #2 3.787 -0.068 0.064 -0.132 0.000 3.771 0.068 C11 #14 C3 #6 3.468 0.028 0.350 -0.322 0.000 3.961 0.068 C11 #14 C4 #7 3.758 -0.059 0.132 -0.191 0.000 3.961 0.068 C11 #14 C5 #8 4.614 -0.046 0.013 -0.059 0.000 4.075 0.067 C11 #14 C7 #10 4.521 -0.050 0.017 -0.067 0.000 4.075 0.067 C11 #14 C8 #11 3.290 0.336 0.870 -0.534 0.000 4.075 0.067 C11 #14 C10 #13 3.423 0.145 0.558 -0.414 0.000 4.075 0.067 C12 #15 O1 #1 2.801 1.200 2.132 -0.931 -11.367 3.771 0.068 C12 #15 C1 #4 3.086 0.565 1.224 -0.659 5.909 3.938 0.068 C12 #15 C2 #5 4.516 -0.045 0.012 -0.057 -0.491 3.961 0.068 C12 #15 C5 #8 4.316 -0.060 0.032 -0.091 -1.637 4.075 0.067 C12 #15 C6 #9 3.785 -0.047 0.168 -0.215 -1.398 4.075 0.067 C12 #15 C10 #13 3.849 -0.056 0.137 -0.193 0.790 4.075 0.067 C12 #15 C11 #14 3.542 -0.017 0.254 -0.270 0.000 3.938 0.068 H2 #16 O1 #1 2.663 0.206 0.504 -0.298 -6.243 3.325 0.035 H2 #16 C4 #7 3.488 -0.026 0.046 -0.072 3.406 3.633 0.027 H2 #16 C9 #12 3.508 -0.016 0.066 -0.082 -1.005 3.793 0.025 H2 #16 C10 #13 3.966 -0.023 0.014 -0.037 0.713 3.793 0.025 H2 #16 C11 #14 2.681 0.476 0.854 -0.377 0.000 3.599 0.028 H3 #17 O3 #3 2.572 0.299 0.649 -0.350 -5.415 3.280 0.036 H3 #17 C1 #4 3.525 -0.028 0.037 -0.064 3.612 3.599 0.028 H3 #17 C9 #12 3.990 -0.022 0.013 -0.035 -1.179 3.793 0.025 H3 #17 C10 #13 3.487 -0.014 0.071 -0.085 0.607 3.793 0.025 H3 #17 H2 #16 2.536 0.029 0.150 -0.121 0.963 2.970 0.022 H5 #18 O3 #3 2.491 0.477 0.907 -0.430 -11.174 3.280 0.036 H5 #18 C4 #7 2.648 0.612 1.037 -0.424 6.699 3.633 0.027 H5 #18 C7 #10 3.384 -0.002 0.102 -0.103 -1.632 3.793 0.025 H5 #18 C8 #11 3.899 -0.024 0.017 -0.041 -1.810 3.793 0.025 H5 #18 C9 #12 3.448 -0.011 0.081 -0.092 -1.533 3.793 0.025 H6 #19 C8 #11 3.426 -0.008 0.087 -0.095 -1.542 3.793 0.025 H6 #19 C9 #12 3.931 -0.023 0.016 -0.039 -1.795 3.793 0.025 H6 #19 C10 #13 3.405 -0.005 0.094 -0.099 0.932 3.793 0.025 H6 #19 H5 #18 2.468 0.061 0.205 -0.144 2.226 2.970 0.022 H7 #20 C5 #8 3.377 -0.001 0.104 -0.105 -1.635 3.793 0.025 H7 #20 C9 #12 3.442 -0.010 0.083 -0.093 -1.535 3.793 0.025 H7 #20 C10 #13 3.866 -0.024 0.019 -0.043 1.096 3.793 0.025 H7 #20 C12 #15 2.663 0.519 0.913 -0.394 1.976 3.599 0.028 H7 #20 H6 #19 2.456 0.068 0.216 -0.148 2.236 2.970 0.022 H101 #21 C2 #5 2.495 0.456 0.856 -0.400 -1.840 3.299 0.033 H101 #21 C8 #11 3.031 -0.001 0.132 -0.133 -6.186 3.403 0.031 H101 #21 C9 #12 2.558 0.473 0.870 -0.397 -5.481 3.403 0.031 H101 #21 C10 #13 3.635 -0.027 0.013 -0.041 3.107 3.403 0.031 H101 #21 C11 #14 3.238 -0.033 0.038 -0.071 0.000 3.276 0.033 H101 #21 C12 #15 3.028 -0.022 0.089 -0.111 6.193 3.276 0.033 H111 #22 O1 #1 2.718 0.140 0.402 -0.261 0.000 3.325 0.035 H111 #22 C2 #5 3.442 -0.024 0.054 -0.078 0.000 3.633 0.027 H111 #22 C8 #11 3.057 0.128 0.327 -0.199 0.000 3.793 0.025 H111 #22 C9 #12 2.773 0.529 0.902 -0.373 0.000 3.793 0.025 H111 #22 C10 #13 3.851 -0.024 0.020 -0.044 0.000 3.793 0.025 H111 #22 C12 #15 2.997 0.075 0.259 -0.184 0.000 3.599 0.028 H112 #23 O1 #1 2.640 0.239 0.554 -0.316 0.000 3.325 0.035 H112 #23 C2 #5 2.705 0.471 0.842 -0.371 0.000 3.633 0.027 H112 #23 C3 #6 3.888 -0.024 0.011 -0.035 0.000 3.633 0.027 H112 #23 C9 #12 3.477 -0.014 0.073 -0.087 0.000 3.793 0.025 H112 #23 H2 #16 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H113 #24 O1 #1 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035 H113 #24 C2 #5 2.744 0.390 0.728 -0.338 0.000 3.633 0.027 H113 #24 C3 #6 3.309 -0.013 0.088 -0.101 0.000 3.633 0.027 H113 #24 C4 #7 3.400 -0.021 0.063 -0.085 0.000 3.633 0.027 H113 #24 C8 #11 3.712 -0.024 0.032 -0.057 0.000 3.793 0.025 H113 #24 C9 #12 2.799 0.470 0.821 -0.351 0.000 3.793 0.025 H113 #24 C10 #13 3.280 0.021 0.147 -0.127 0.000 3.793 0.025 H113 #24 H2 #16 3.014 -0.021 0.018 -0.039 0.000 2.970 0.022 H121 #25 O1 #1 2.586 0.330 0.691 -0.360 0.000 3.325 0.035 H121 #25 C1 #4 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028 H121 #25 C7 #10 3.090 0.105 0.291 -0.186 0.000 3.793 0.025 H121 #25 C9 #12 2.998 0.179 0.405 -0.226 0.000 3.793 0.025 H121 #25 H101 #21 2.548 -0.010 0.066 -0.077 0.000 2.792 0.021 H122 #26 O1 #1 2.598 0.307 0.656 -0.349 0.000 3.325 0.035 H122 #26 C1 #4 2.893 0.153 0.385 -0.232 0.000 3.599 0.028 H122 #26 C7 #10 3.301 0.015 0.136 -0.121 0.000 3.793 0.025 H122 #26 C9 #12 2.852 0.370 0.681 -0.311 0.000 3.793 0.025 H122 #26 C11 #14 2.919 0.130 0.349 -0.219 0.000 3.599 0.028 H122 #26 H111 #22 2.186 0.426 0.739 -0.313 0.000 2.970 0.022 H123 #27 C6 #9 3.953 -0.023 0.014 -0.038 0.000 3.793 0.025 H123 #27 C7 #10 2.567 1.235 1.844 -0.609 0.000 3.793 0.025 H123 #27 C9 #12 3.473 -0.013 0.074 -0.087 0.000 3.793 0.025 H123 #27 H7 #20 2.290 0.229 0.462 -0.233 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (1ALPHA,4BETA,5ALPHA)-1,5-DIACETYL-4-HYDROXY-4-METHYLBICYCL 981051408 New Structure Name/Conformational Index: CUCHOX RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OR C10 #2 CR O3 #3 O=CR C2 #4 C=OR O4 #5 O=CR C1 #6 CR3R C3 #7 CR C7 #8 C=OR C4 #9 CR C5 #10 CR3R C9 #11 C=OR C6 #12 CR3R C11 #13 CR O1 #14 O=CR C8 #15 CR H2 #16 HOR H61 #17 HC H62 #18 HC H31 #19 HC H32 #20 HC H111 #21 HC H112 #22 HC H113 #23 HC H101 #24 HC H102 #25 HC H103 #26 HC H81 #27 HC H82 #28 HC H83 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 6 C10 #2 1 O3 #3 7 C2 #4 3 O4 #5 7 C1 #6 22 C3 #7 1 C7 #8 3 C4 #9 1 C5 #10 22 C9 #11 3 C6 #12 22 C11 #13 1 O1 #14 7 C8 #15 1 H2 #16 21 H61 #17 5 H62 #18 5 H31 #19 5 H32 #20 5 H111 #21 5 H112 #22 5 H113 #23 5 H101 #24 5 H102 #25 5 H103 #26 5 H81 #27 5 H82 #28 5 H83 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 C10 #2 0.000 O3 #3 0.000 C2 #4 0.000 O4 #5 0.000 C1 #6 0.000 C3 #7 0.000 C7 #8 0.000 C4 #9 0.000 C5 #10 0.000 C9 #11 0.000 C6 #12 0.000 C11 #13 0.000 O1 #14 0.000 C8 #15 0.000 H2 #16 0.000 H61 #17 0.000 H62 #18 0.000 H31 #19 0.000 H32 #20 0.000 H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 H101 #24 0.000 H102 #25 0.000 H103 #26 0.000 H81 #27 0.000 H82 #28 0.000 H83 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.680 C10 #2 0.061 O3 #3 -0.570 C2 #4 0.509 O4 #5 -0.570 C1 #6 0.000 C3 #7 0.061 C7 #8 0.509 C4 #9 0.375 C5 #10 -0.095 C9 #11 0.509 C6 #12 -0.200 C11 #13 0.000 O1 #14 -0.570 C8 #15 0.061 H2 #16 0.400 H61 #17 0.100 H62 #18 0.100 H31 #19 0.000 H32 #20 0.000 H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 H101 #24 0.000 H102 #25 0.000 H103 #26 0.000 H81 #27 0.000 H82 #28 0.000 H83 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 12.51669 Bond Stretching 2.51863 Angle Bending 8.06812 Out-of-Plane Bending 0.05636 Stretch-Bend -1.09110 Bond Torsion Rotatable Bonds 4.38158 Ring Bonds 10.25248 Total Torsion 14.63405 Nonbonded vdW Repulsion 41.85134 vdW Attraction -30.02469 Net vdW 11.82665 Electrostatic -23.49603 RMS gradient = 2.96E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 C4 #9 6 1 0 1.427 1.418 0.009 0.029 5.047 O2 #1 H2 #16 6 21 0 0.972 0.972 0.000 0.000 7.794 C10 #2 C9 #11 1 3 0 1.503 1.492 0.011 0.035 4.190 C10 #2 H101 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #2 H102 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766 C10 #2 H103 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 O3 #3 C7 #8 7 3 0 1.225 1.222 0.003 0.007 12.950 C2 #4 C1 #6 3 22 0 1.488 1.465 0.023 0.162 4.593 C2 #4 C3 #7 3 1 0 1.506 1.492 0.014 0.059 4.190 C2 #4 O1 #14 3 7 0 1.220 1.222 -0.002 0.005 12.950 O4 #5 C9 #11 7 3 0 1.227 1.222 0.005 0.027 12.950 C1 #6 C5 #10 22 22 0 1.525 1.499 0.026 0.178 3.969 C1 #6 C9 #11 22 3 0 1.496 1.465 0.031 0.304 4.593 C1 #6 C6 #12 22 22 0 1.522 1.499 0.023 0.147 3.969 C3 #7 C4 #9 1 1 0 1.546 1.508 0.038 0.409 4.258 C3 #7 H31 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 H32 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #8 C5 #10 3 22 0 1.494 1.465 0.029 0.265 4.593 C7 #8 C8 #15 3 1 0 1.500 1.492 0.008 0.020 4.190 C4 #9 C5 #10 1 22 0 1.527 1.482 0.045 0.578 4.286 C4 #9 C11 #13 1 1 0 1.530 1.508 0.022 0.141 4.258 C5 #10 C6 #12 22 22 0 1.521 1.499 0.022 0.131 3.969 C6 #12 H61 #17 22 5 0 1.087 1.082 0.005 0.009 5.191 C6 #12 H62 #18 22 5 0 1.084 1.082 0.002 0.002 5.191 C11 #13 H111 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #13 H112 #22 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #13 H113 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #15 H81 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #15 H82 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #15 H83 #29 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.5186 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 O2 #1 H2 1 6 21 0 109.650 106.503 3.147 0.168 0.793 C9 C10 #2 H101 3 1 5 0 109.225 108.385 0.840 0.010 0.650 C9 C10 #2 H102 3 1 5 0 109.533 108.385 1.148 0.019 0.650 C9 C10 #2 H103 3 1 5 0 110.653 108.385 2.268 0.072 0.650 H101 C10 #2 H102 5 1 5 0 109.472 108.836 0.636 0.005 0.516 H101 C10 #2 H103 5 1 5 0 108.102 108.836 -0.734 0.006 0.516 H102 C10 #2 H103 5 1 5 0 109.829 108.836 0.993 0.011 0.516 C1 C2 #4 C3 22 3 1 0 110.784 115.001 -4.217 0.372 0.928 C1 C2 #4 O1 22 3 7 0 123.373 121.851 1.522 0.055 1.093 C3 C2 #4 O1 1 3 7 0 125.777 124.410 1.367 0.038 0.938 C2 C1 #6 C5 3 22 22 0 107.114 119.252 -12.138 3.016 0.861 C2 C1 #6 C9 3 22 3 0 120.012 122.977 -2.965 0.161 0.819 C2 C1 #6 C6 3 22 22 0 116.754 119.252 -2.498 0.120 0.861 C5 C1 #6 C9 22 22 3 0 120.025 119.252 0.773 0.011 0.861 C5 C1 #6 C6 22 22 22 3 59.890 60.000 -0.110 0.000 0.171 C9 C1 #6 C6 3 22 22 0 118.077 119.252 -1.175 0.026 0.861 C2 C3 #7 C4 3 1 1 0 105.300 107.517 -2.217 0.085 0.777 C2 C3 #7 H31 3 1 5 0 108.605 108.385 0.220 0.001 0.650 C2 C3 #7 H32 3 1 5 0 109.090 108.385 0.705 0.007 0.650 C4 C3 #7 H31 1 1 5 0 112.008 110.549 1.459 0.029 0.636 C4 C3 #7 H32 1 1 5 0 112.588 110.549 2.039 0.057 0.636 H31 C3 #7 H32 5 1 5 0 109.093 108.836 0.257 0.001 0.516 O3 C7 #8 C5 7 3 22 0 119.548 121.851 -2.303 0.129 1.093 O3 C7 #8 C8 7 3 1 0 123.783 124.410 -0.627 0.008 0.938 C5 C7 #8 C8 22 3 1 0 116.669 115.001 1.668 0.056 0.928 O2 C4 #9 C3 6 1 1 0 110.605 108.133 2.472 0.131 0.992 O2 C4 #9 C5 6 1 22 0 108.589 108.913 -0.324 0.003 1.287 O2 C4 #9 C11 6 1 1 0 107.054 108.133 -1.079 0.025 0.992 C3 C4 #9 C5 1 1 22 0 107.376 110.125 -2.749 0.169 1.001 C3 C4 #9 C11 1 1 1 0 109.899 109.608 0.291 0.002 0.851 C5 C4 #9 C11 22 1 1 0 113.332 110.125 3.207 0.221 1.001 C1 C5 #10 C7 22 22 3 0 119.008 119.252 -0.244 0.001 0.861 C1 C5 #10 C4 22 22 1 0 107.651 118.246 -10.595 2.302 0.871 C1 C5 #10 C6 22 22 22 3 59.978 60.000 -0.022 0.000 0.171 C7 C5 #10 C4 3 22 1 0 118.866 121.424 -2.558 0.122 0.836 C7 C5 #10 C6 3 22 22 0 117.751 119.252 -1.501 0.043 0.861 C4 C5 #10 C6 1 22 22 0 118.977 118.246 0.731 0.010 0.871 C10 C9 #11 O4 1 3 7 0 122.785 124.410 -1.625 0.055 0.938 C10 C9 #11 C1 1 3 22 0 117.090 115.001 2.089 0.087 0.928 O4 C9 #11 C1 7 3 22 0 120.124 121.851 -1.727 0.072 1.093 C1 C6 #12 C5 22 22 22 3 60.132 60.000 0.132 0.000 0.171 C1 C6 #12 H61 22 22 5 0 117.852 117.875 -0.023 0.000 0.583 C1 C6 #12 H62 22 22 5 0 118.258 117.875 0.383 0.002 0.583 C5 C6 #12 H61 22 22 5 0 119.016 117.875 1.141 0.017 0.583 C5 C6 #12 H62 22 22 5 0 120.211 117.875 2.336 0.069 0.583 H61 C6 #12 H62 5 22 5 0 112.204 114.938 -2.734 0.040 0.242 C4 C11 #13 H111 1 1 5 0 111.309 110.549 0.760 0.008 0.636 C4 C11 #13 H112 1 1 5 0 110.655 110.549 0.106 0.000 0.636 C4 C11 #13 H113 1 1 5 0 111.808 110.549 1.259 0.022 0.636 H111 C11 #13 H112 5 1 5 0 105.958 108.836 -2.878 0.096 0.516 H111 C11 #13 H113 5 1 5 0 108.462 108.836 -0.374 0.002 0.516 H112 C11 #13 H113 5 1 5 0 108.428 108.836 -0.408 0.002 0.516 C7 C8 #15 H81 3 1 5 0 109.329 108.385 0.944 0.013 0.650 C7 C8 #15 H82 3 1 5 0 110.288 108.385 1.903 0.051 0.650 C7 C8 #15 H83 3 1 5 0 109.564 108.385 1.179 0.020 0.650 H81 C8 #15 H82 5 1 5 0 108.271 108.836 -0.565 0.004 0.516 H81 C8 #15 H83 5 1 5 0 109.468 108.836 0.632 0.005 0.516 H82 C8 #15 H83 5 1 5 0 109.898 108.836 1.062 0.013 0.516 TOTAL ANGLE STRAIN ENERGY = 8.0681 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 O2 #1 H2 1 6 21 0 109.650 3.147 0.009 0.018 0.256 H2 O2 #1 C4 21 6 1 0 109.650 3.147 0.000 0.000 0.143 C9 C10 #2 H101 3 1 5 0 109.225 0.840 0.011 0.004 0.157 H101 C10 #2 C9 5 1 3 0 109.225 0.840 0.001 0.000 0.115 C9 C10 #2 H102 3 1 5 0 109.533 1.148 0.011 0.005 0.157 H102 C10 #2 C9 5 1 3 0 109.533 1.148 -0.001 0.000 0.115 C9 C10 #2 H103 3 1 5 0 110.653 2.268 0.011 0.010 0.157 H103 C10 #2 C9 5 1 3 0 110.653 2.268 0.000 0.000 0.115 H101 C10 #2 H102 5 1 5 0 109.472 0.636 0.001 0.000 0.115 H102 C10 #2 H101 5 1 5 0 109.472 0.636 -0.001 0.000 0.115 H101 C10 #2 H103 5 1 5 0 108.102 -0.734 0.001 0.000 0.115 H103 C10 #2 H101 5 1 5 0 108.102 -0.734 0.000 0.000 0.115 H102 C10 #2 H103 5 1 5 0 109.829 0.993 -0.001 0.000 0.115 H103 C10 #2 H102 5 1 5 0 109.829 0.993 0.000 0.000 0.115 C1 C2 #4 C3 22 3 1 0 110.784 -4.217 0.023 -0.072 0.300 C3 C2 #4 C1 1 3 22 0 110.784 -4.217 0.014 -0.045 0.300 C1 C2 #4 O1 22 3 7 0 123.373 1.522 0.023 0.026 0.300 O1 C2 #4 C1 7 3 22 0 123.373 1.522 -0.002 -0.003 0.300 C3 C2 #4 O1 1 3 7 0 125.777 1.367 0.014 0.008 0.154 O1 C2 #4 C3 7 3 1 0 125.777 1.367 -0.002 -0.007 0.856 C2 C1 #6 C5 3 22 22 0 107.114 -12.138 0.023 -0.207 0.300 C5 C1 #6 C2 22 22 3 0 107.114 -12.138 0.026 -0.234 0.300 C2 C1 #6 C9 3 22 3 0 120.012 -2.965 0.023 -0.051 0.300 C9 C1 #6 C2 3 22 3 0 120.012 -2.965 0.031 -0.070 0.300 C2 C1 #6 C6 3 22 22 0 116.754 -2.498 0.023 -0.043 0.300 C6 C1 #6 C2 22 22 3 0 116.754 -2.498 0.023 -0.044 0.300 C5 C1 #6 C9 22 22 3 0 120.025 0.773 0.026 0.015 0.300 C9 C1 #6 C5 3 22 22 0 120.025 0.773 0.031 0.018 0.300 C9 C1 #6 C6 3 22 22 0 118.077 -1.175 0.031 -0.028 0.300 C6 C1 #6 C9 22 22 3 0 118.077 -1.175 0.023 -0.021 0.300 C2 C3 #7 C4 3 1 1 0 105.300 -2.217 0.014 -0.007 0.092 C4 C3 #7 C2 1 1 3 0 105.300 -2.217 0.038 -0.045 0.211 C2 C3 #7 H31 3 1 5 0 108.605 0.220 0.014 0.001 0.157 H31 C3 #7 C2 5 1 3 0 108.605 0.220 0.002 0.000 0.115 C2 C3 #7 H32 3 1 5 0 109.090 0.705 0.014 0.004 0.157 H32 C3 #7 C2 5 1 3 0 109.090 0.705 0.001 0.000 0.115 C4 C3 #7 H31 1 1 5 0 112.008 1.459 0.038 0.032 0.227 H31 C3 #7 C4 5 1 1 0 112.008 1.459 0.002 0.000 0.070 C4 C3 #7 H32 1 1 5 0 112.588 2.039 0.038 0.044 0.227 H32 C3 #7 C4 5 1 1 0 112.588 2.039 0.001 0.000 0.070 H31 C3 #7 H32 5 1 5 0 109.093 0.257 0.002 0.000 0.115 H32 C3 #7 H31 5 1 5 0 109.093 0.257 0.001 0.000 0.115 O3 C7 #8 C5 7 3 22 0 119.548 -2.303 0.003 -0.005 0.300 C5 C7 #8 O3 22 3 7 0 119.548 -2.303 0.029 -0.051 0.300 O3 C7 #8 C8 7 3 1 0 123.783 -0.627 0.003 -0.004 0.856 C8 C7 #8 O3 1 3 7 0 123.783 -0.627 0.008 -0.002 0.154 C5 C7 #8 C8 22 3 1 0 116.669 1.668 0.029 0.037 0.300 C8 C7 #8 C5 1 3 22 0 116.669 1.668 0.008 0.010 0.300 O2 C4 #9 C3 6 1 1 0 110.605 2.472 0.009 0.024 0.417 C3 C4 #9 O2 1 1 6 0 110.605 2.472 0.038 0.041 0.173 O2 C4 #9 C5 6 1 22 0 108.589 -0.324 0.009 -0.002 0.300 C5 C4 #9 O2 22 1 6 0 108.589 -0.324 0.045 -0.011 0.300 O2 C4 #9 C11 6 1 1 0 107.054 -1.079 0.009 -0.010 0.417 C11 C4 #9 O2 1 1 6 0 107.054 -1.079 0.022 -0.010 0.173 C3 C4 #9 C5 1 1 22 0 107.376 -2.749 0.038 -0.079 0.300 C5 C4 #9 C3 22 1 1 0 107.376 -2.749 0.045 -0.094 0.300 C3 C4 #9 C11 1 1 1 0 109.899 0.291 0.038 0.006 0.206 C11 C4 #9 C3 1 1 1 0 109.899 0.291 0.022 0.003 0.206 C5 C4 #9 C11 22 1 1 0 113.332 3.207 0.045 0.109 0.300 C11 C4 #9 C5 1 1 22 0 113.332 3.207 0.022 0.053 0.300 C1 C5 #10 C7 22 22 3 0 119.008 -0.244 0.026 -0.005 0.300 C7 C5 #10 C1 3 22 22 0 119.008 -0.244 0.029 -0.005 0.300 C1 C5 #10 C4 22 22 1 0 107.651 -10.595 0.026 -0.027 0.039 C4 C5 #10 C1 1 22 22 0 107.651 -10.595 0.045 -0.240 0.199 C7 C5 #10 C4 3 22 1 0 118.866 -2.558 0.029 -0.056 0.300 C4 C5 #10 C7 1 22 3 0 118.866 -2.558 0.045 -0.087 0.300 C7 C5 #10 C6 3 22 22 0 117.751 -1.501 0.029 -0.033 0.300 C6 C5 #10 C7 22 22 3 0 117.751 -1.501 0.022 -0.025 0.300 C4 C5 #10 C6 1 22 22 0 118.977 0.731 0.045 0.017 0.199 C6 C5 #10 C4 22 22 1 0 118.977 0.731 0.022 0.002 0.039 C10 C9 #11 O4 1 3 7 0 122.785 -1.625 0.011 -0.007 0.154 O4 C9 #11 C10 7 3 1 0 122.785 -1.625 0.005 -0.019 0.856 C10 C9 #11 C1 1 3 22 0 117.090 2.089 0.011 0.017 0.300 C1 C9 #11 C10 22 3 1 0 117.090 2.089 0.031 0.049 0.300 O4 C9 #11 C1 7 3 22 0 120.124 -1.727 0.005 -0.007 0.300 C1 C9 #11 O4 22 3 7 0 120.124 -1.727 0.031 -0.041 0.300 C1 C6 #12 H61 22 22 5 0 117.852 -0.023 0.023 0.000 0.108 H61 C6 #12 C1 5 22 22 0 117.852 -0.023 0.005 0.000 0.181 C1 C6 #12 H62 22 22 5 0 118.258 0.383 0.023 0.002 0.108 H62 C6 #12 C1 5 22 22 0 118.258 0.383 0.002 0.000 0.181 C5 C6 #12 H61 22 22 5 0 119.016 1.141 0.022 0.007 0.108 H61 C6 #12 C5 5 22 22 0 119.016 1.141 0.005 0.003 0.181 C5 C6 #12 H62 22 22 5 0 120.211 2.336 0.022 0.014 0.108 H62 C6 #12 C5 5 22 22 0 120.211 2.336 0.002 0.002 0.181 H61 C6 #12 H62 5 22 5 0 112.204 -2.734 0.005 -0.009 0.254 H62 C6 #12 H61 5 22 5 0 112.204 -2.734 0.002 -0.004 0.254 C4 C11 #13 H111 1 1 5 0 111.309 0.760 0.022 0.009 0.227 H111 C11 #13 C4 5 1 1 0 111.309 0.760 0.003 0.000 0.070 C4 C11 #13 H112 1 1 5 0 110.655 0.106 0.022 0.001 0.227 H112 C11 #13 C4 5 1 1 0 110.655 0.106 0.003 0.000 0.070 C4 C11 #13 H113 1 1 5 0 111.808 1.259 0.022 0.016 0.227 H113 C11 #13 C4 5 1 1 0 111.808 1.259 0.002 0.000 0.070 H111 C11 #13 H112 5 1 5 0 105.958 -2.878 0.003 -0.002 0.115 H112 C11 #13 H111 5 1 5 0 105.958 -2.878 0.003 -0.003 0.115 H111 C11 #13 H113 5 1 5 0 108.462 -0.374 0.003 0.000 0.115 H113 C11 #13 H111 5 1 5 0 108.462 -0.374 0.002 0.000 0.115 H112 C11 #13 H113 5 1 5 0 108.428 -0.408 0.003 0.000 0.115 H113 C11 #13 H112 5 1 5 0 108.428 -0.408 0.002 0.000 0.115 C7 C8 #15 H81 3 1 5 0 109.329 0.944 0.008 0.003 0.157 H81 C8 #15 C7 5 1 3 0 109.329 0.944 0.000 0.000 0.115 C7 C8 #15 H82 3 1 5 0 110.288 1.903 0.008 0.006 0.157 H82 C8 #15 C7 5 1 3 0 110.288 1.903 0.000 0.000 0.115 C7 C8 #15 H83 3 1 5 0 109.564 1.179 0.008 0.004 0.157 H83 C8 #15 C7 5 1 3 0 109.564 1.179 -0.001 0.000 0.115 H81 C8 #15 H82 5 1 5 0 108.271 -0.565 0.000 0.000 0.115 H82 C8 #15 H81 5 1 5 0 108.271 -0.565 0.000 0.000 0.115 H81 C8 #15 H83 5 1 5 0 109.468 0.632 0.000 0.000 0.115 H83 C8 #15 H81 5 1 5 0 109.468 0.632 -0.001 0.000 0.115 H82 C8 #15 H83 5 1 5 0 109.898 1.062 0.000 0.000 0.115 H83 C8 #15 H82 5 1 5 0 109.898 1.062 -0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0911 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 C3 O1 #14 22 3 1 7 -2.328 0.015 0.130 C1 C2 O1 C3 #7 22 3 7 1 2.607 0.019 0.130 C3 C2 O1 C1 #6 1 3 7 22 -2.683 0.021 0.130 O3 C7 C5 C8 #15 7 3 22 1 -0.074 0.000 0.130 O3 C7 C8 C5 #10 7 3 1 22 0.078 0.000 0.130 C5 C7 C8 O3 #3 22 3 1 7 -0.072 0.000 0.130 C10 C9 O4 C1 #6 1 3 7 22 -0.348 0.000 0.130 C10 C9 C1 O4 #5 1 3 22 7 0.328 0.000 0.130 O4 C9 C1 C10 #2 7 3 22 1 -0.338 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0564 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O2 C4 #9 C3 #7 C2 6 1 1 3 0 131.695 -0.130 -0.679 -0.029 0.000 O2 C4 #9 C3 #7 H31 6 1 1 5 0 13.833 -0.339 -0.654 1.072 0.279 O2 C4 #9 C3 #7 H32 6 1 1 5 0 -109.552 0.993 -0.654 1.072 0.279 O2 C4 #9 C5 #10 C1 6 1 22 22 0 -129.447 0.222 0.000 0.000 0.236 O2 C4 #9 C5 #10 C7 6 1 22 3 0 91.396 0.127 0.000 0.000 0.236 O2 C4 #9 C5 #10 C6 6 1 22 22 0 -64.533 0.003 0.000 0.000 0.236 O2 C4 #9 C11 #13 H111 6 1 1 5 0 -56.436 0.239 -0.654 1.072 0.279 O2 C4 #9 C11 #13 H112 6 1 1 5 0 61.107 0.337 -0.654 1.072 0.279 O2 C4 #9 C11 #13 H113 6 1 1 5 0 -177.916 0.002 -0.654 1.072 0.279 C10 C9 #11 C1 #6 C2 1 3 22 3 0 -40.059 0.000 0.000 0.000 0.000 C10 C9 #11 C1 #6 C5 1 3 22 22 0 96.521 0.000 0.000 0.000 0.000 C10 C9 #11 C1 #6 C6 1 3 22 22 0 166.132 0.000 0.000 0.000 0.000 O3 C7 #8 C5 #10 C1 7 3 22 22 0 -52.486 0.267 0.000 0.400 0.400 O3 C7 #8 C5 #10 C4 7 3 22 1 0 82.067 0.512 0.000 0.400 0.400 O3 C7 #8 C5 #10 C6 7 3 22 22 0 -121.710 0.689 0.000 0.400 0.400 O3 C7 #8 C8 #15 H81 7 3 1 5 0 -25.274 0.563 0.659 -1.407 0.308 O3 C7 #8 C8 #15 H82 7 3 1 5 0 -144.213 -0.219 0.659 -1.407 0.308 O3 C7 #8 C8 #15 H83 7 3 1 5 0 94.692 -0.904 0.659 -1.407 0.308 C2 C1 #6 C5 #10 C7 3 22 22 3 0 141.408 0.169 0.000 0.000 0.236 C2 C1 #6 C5 #10 C4 3 22 22 1 5 2.319 0.235 0.000 0.000 0.236 C2 C1 #6 C5 #10 C6 3 22 22 22 0 -111.465 0.224 0.000 0.000 0.236 C2 C1 #6 C9 #11 O4 3 22 3 7 0 139.561 0.472 0.000 0.400 0.400 C2 C1 #6 C6 #12 C5 3 22 22 22 0 95.084 0.149 0.000 0.000 0.236 C2 C1 #6 C6 #12 H61 3 22 22 5 0 -155.696 0.083 0.000 0.000 0.236 C2 C1 #6 C6 #12 H62 3 22 22 5 0 -15.409 0.200 0.000 0.000 0.236 C2 C3 #7 C4 #9 C5 3 1 1 22 5 13.368 1.478 0.200 -0.800 1.500 C2 C3 #7 C4 #9 C11 3 1 1 1 0 -110.316 0.018 0.066 -0.156 0.143 O4 C9 #11 C10 #2 H101 7 3 1 5 0 29.634 0.429 0.659 -1.407 0.308 O4 C9 #11 C10 #2 H102 7 3 1 5 0 -90.254 -0.923 0.659 -1.407 0.308 O4 C9 #11 C10 #2 H103 7 3 1 5 0 148.522 -0.169 0.659 -1.407 0.308 O4 C9 #11 C1 #6 C5 7 3 22 22 0 -83.858 0.532 0.000 0.400 0.400 O4 C9 #11 C1 #6 C6 7 3 22 22 0 -14.248 0.371 0.000 0.400 0.400 C1 C2 #4 C3 #7 C4 22 3 1 1 5 -12.316 0.000 0.000 0.000 0.000 C1 C2 #4 C3 #7 H31 22 3 1 5 0 107.818 0.633 0.000 0.400 0.300 C1 C2 #4 C3 #7 H32 22 3 1 5 0 -133.384 0.476 0.000 0.400 0.300 C1 C5 #10 C7 #8 C8 22 22 3 1 0 127.597 0.000 0.000 0.000 0.000 C1 C5 #10 C4 #9 C3 22 22 1 1 5 -9.825 0.221 0.000 0.000 0.236 C1 C5 #10 C4 #9 C11 22 22 1 1 0 111.733 0.225 0.000 0.000 0.236 C1 C5 #10 C6 #12 H61 22 22 22 5 0 -107.309 0.211 0.000 0.000 0.236 C1 C5 #10 C6 #12 H62 22 22 22 5 0 107.301 0.211 0.000 0.000 0.236 C1 C9 #11 C10 #2 H101 22 3 1 5 0 -150.757 0.240 0.000 0.400 0.300 C1 C9 #11 C10 #2 H102 22 3 1 5 0 89.355 0.545 0.000 0.400 0.300 C1 C9 #11 C10 #2 H103 22 3 1 5 0 -31.868 0.247 0.000 0.400 0.300 C1 C6 #12 C5 #10 C7 22 22 22 3 0 109.198 0.218 0.000 0.000 0.236 C1 C6 #12 C5 #10 C4 22 22 22 1 0 -94.607 0.146 0.000 0.000 0.236 C3 C2 #4 C1 #6 C5 1 3 22 22 5 6.402 0.000 0.000 0.000 0.000 C3 C2 #4 C1 #6 C9 1 3 22 3 0 147.891 0.000 0.000 0.000 0.000 C3 C2 #4 C1 #6 C6 1 3 22 22 0 -57.965 0.000 0.000 0.000 0.000 C3 C4 #9 O2 #1 H2 1 1 6 21 0 -49.989 0.174 0.000 0.270 0.237 C3 C4 #9 C5 #10 C7 1 1 22 3 0 -148.982 0.124 0.000 0.000 0.236 C3 C4 #9 C5 #10 C6 1 1 22 22 0 55.090 0.004 0.000 0.000 0.236 C3 C4 #9 C11 #13 H111 1 1 1 5 0 -176.603 0.000 0.639 -0.630 0.264 C3 C4 #9 C11 #13 H112 1 1 1 5 0 -59.060 0.020 0.639 -0.630 0.264 C3 C4 #9 C11 #13 H113 1 1 1 5 0 61.917 -0.020 0.639 -0.630 0.264 C7 C5 #10 C1 #6 C9 3 22 22 3 0 -0.074 0.236 0.000 0.000 0.236 C7 C5 #10 C1 #6 C6 3 22 22 22 0 -107.127 0.210 0.000 0.000 0.236 C7 C5 #10 C4 #9 C11 3 22 1 1 0 -27.423 0.134 0.000 0.000 0.236 C7 C5 #10 C6 #12 H61 3 22 22 5 0 1.889 0.235 0.000 0.000 0.236 C7 C5 #10 C6 #12 H62 3 22 22 5 0 -143.502 0.157 0.000 0.000 0.236 C4 C3 #7 C2 #4 O1 1 1 3 7 0 170.555 0.029 0.825 0.139 0.325 C4 C5 #10 C1 #6 C9 1 22 22 3 0 -139.163 0.181 0.000 0.000 0.236 C4 C5 #10 C1 #6 C6 1 22 22 22 0 113.784 0.230 0.000 0.000 0.236 C4 C5 #10 C7 #8 C8 1 22 3 1 0 -97.850 0.000 0.000 0.000 0.000 C4 C5 #10 C6 #12 H61 1 22 22 5 0 158.084 0.070 0.000 0.000 0.236 C4 C5 #10 C6 #12 H62 1 22 22 5 0 12.694 0.211 0.000 0.000 0.236 C5 C1 #6 C2 #4 O1 22 22 3 7 0 -176.386 0.005 0.000 0.400 0.400 C5 C1 #6 C6 #12 H61 22 22 22 5 0 109.220 0.218 0.000 0.000 0.236 C5 C1 #6 C6 #12 H62 22 22 22 5 0 -110.493 0.222 0.000 0.000 0.236 C5 C7 #8 C8 #15 H81 22 3 1 5 0 154.640 0.187 0.000 0.400 0.300 C5 C7 #8 C8 #15 H82 22 3 1 5 0 35.700 0.242 0.000 0.400 0.300 C5 C7 #8 C8 #15 H83 22 3 1 5 0 -85.395 0.512 0.000 0.400 0.300 C5 C4 #9 O2 #1 H2 22 1 6 21 0 67.596 0.008 0.000 0.000 0.200 C5 C4 #9 C3 #7 H31 22 1 1 5 0 -104.494 0.253 0.000 0.000 0.300 C5 C4 #9 C3 #7 H32 22 1 1 5 0 132.121 0.271 0.000 0.000 0.300 C5 C4 #9 C11 #13 H111 22 1 1 5 0 63.263 0.002 0.000 0.000 0.300 C5 C4 #9 C11 #13 H112 22 1 1 5 0 -179.193 0.000 0.000 0.000 0.300 C5 C4 #9 C11 #13 H113 22 1 1 5 0 -58.216 0.001 0.000 0.000 0.300 C5 C6 #12 C1 #6 C9 22 22 22 3 0 -110.257 0.221 0.000 0.000 0.236 C9 C1 #6 C2 #4 O1 3 22 3 7 0 -34.898 0.280 0.000 0.400 0.400 C9 C1 #6 C5 #10 C6 3 22 22 22 0 107.053 0.210 0.000 0.000 0.236 C9 C1 #6 C6 #12 H61 3 22 22 5 0 -1.037 0.236 0.000 0.000 0.236 C9 C1 #6 C6 #12 H62 3 22 22 5 0 139.250 0.181 0.000 0.000 0.236 C6 C1 #6 C2 #4 O1 22 22 3 7 0 119.247 0.704 0.000 0.400 0.400 C6 C5 #10 C7 #8 C8 22 22 3 1 0 58.373 0.000 0.000 0.000 0.000 C6 C5 #10 C4 #9 C11 22 22 1 1 0 176.648 0.002 0.000 0.000 0.236 C11 C4 #9 O2 #1 H2 1 1 6 21 0 -169.704 0.025 0.000 0.270 0.237 C11 C4 #9 C3 #7 H31 1 1 1 5 0 131.822 -0.004 0.639 -0.630 0.264 C11 C4 #9 C3 #7 H32 1 1 1 5 0 8.438 0.873 0.639 -0.630 0.264 O1 C2 #4 C3 #7 H31 7 3 1 5 0 -69.312 -0.768 0.659 -1.407 0.308 O1 C2 #4 C3 #7 H32 7 3 1 5 0 49.486 -0.247 0.659 -1.407 0.308 TOTAL TORSION STRAIN ENERGY = 14.6341 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -7.288 11.827 41.851 -30.025 -23.496 4.382 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 C10 #2 3.251 0.048 0.383 -0.335 -3.498 3.747 0.067 C2 #4 O2 #1 3.530 -0.048 0.169 -0.217 -24.082 3.799 0.067 C2 #4 C10 #2 3.060 0.700 1.421 -0.722 2.486 3.961 0.068 C2 #4 O3 #3 4.056 -0.056 0.026 -0.082 -23.462 3.776 0.066 O4 #5 O3 #3 3.507 -0.076 0.073 -0.149 30.335 3.493 0.076 O4 #5 C2 #4 3.609 -0.060 0.116 -0.176 -19.746 3.776 0.066 C1 #6 O2 #1 3.523 -0.046 0.173 -0.220 0.000 3.799 0.067 C1 #6 O3 #3 3.039 0.352 0.890 -0.538 0.000 3.776 0.066 C3 #7 C10 #2 4.228 -0.058 0.027 -0.085 0.289 3.938 0.068 C3 #7 O3 #3 4.291 -0.043 0.011 -0.055 -2.660 3.747 0.067 C7 #8 O2 #1 3.307 0.041 0.372 -0.331 -25.677 3.799 0.067 C7 #8 C10 #2 3.751 -0.059 0.135 -0.193 2.712 3.961 0.068 C7 #8 C2 #4 3.722 -0.052 0.160 -0.211 17.107 3.984 0.068 C7 #8 O4 #5 3.427 -0.026 0.221 -0.247 -27.711 3.776 0.066 C7 #8 C3 #7 3.814 -0.064 0.110 -0.174 2.001 3.961 0.068 C4 #9 C10 #2 4.352 -0.052 0.018 -0.070 1.726 3.938 0.068 C4 #9 O3 #3 3.251 0.047 0.383 -0.335 -16.126 3.747 0.067 C5 #10 C10 #2 3.549 -0.011 0.266 -0.277 -0.401 3.961 0.068 C5 #10 O4 #5 3.292 0.037 0.357 -0.321 4.036 3.776 0.066 C9 #11 O3 #3 2.977 0.497 1.111 -0.614 -31.827 3.776 0.066 C9 #11 C3 #7 3.799 -0.063 0.115 -0.178 2.009 3.961 0.068 C9 #11 C7 #8 2.998 1.010 1.865 -0.855 21.170 3.984 0.068 C9 #11 C4 #9 3.760 -0.059 0.131 -0.190 12.477 3.961 0.068 C6 #12 O2 #1 3.073 0.327 0.859 -0.532 10.845 3.799 0.067 C6 #12 C10 #2 3.934 -0.068 0.074 -0.142 -0.763 3.961 0.068 C6 #12 O3 #3 3.511 -0.047 0.164 -0.211 7.972 3.776 0.066 C6 #12 O4 #5 2.858 0.905 1.702 -0.797 9.763 3.776 0.066 C6 #12 C3 #7 3.022 0.839 1.622 -0.783 -0.989 3.961 0.068 C11 #13 O3 #3 3.116 0.184 0.625 -0.441 0.000 3.747 0.067 C11 #13 C2 #4 3.421 0.060 0.412 -0.352 0.000 3.961 0.068 C11 #13 C1 #6 3.512 0.005 0.302 -0.297 0.000 3.961 0.068 C11 #13 C7 #8 2.928 1.274 2.233 -0.959 0.000 3.961 0.068 C11 #13 C9 #11 4.475 -0.047 0.014 -0.061 0.000 3.961 0.068 C11 #13 C6 #12 3.964 -0.068 0.067 -0.135 0.000 3.961 0.068 O1 #14 C10 #2 3.181 0.108 0.494 -0.386 -3.574 3.747 0.067 O1 #14 O4 #5 3.960 -0.052 0.015 -0.067 26.903 3.493 0.076 O1 #14 C4 #9 3.608 -0.063 0.107 -0.170 -14.554 3.747 0.067 O1 #14 C5 #10 3.595 -0.059 0.122 -0.181 3.700 3.776 0.066 O1 #14 C9 #11 3.000 0.438 1.022 -0.584 -23.688 3.776 0.066 O1 #14 C6 #12 3.511 -0.047 0.164 -0.211 7.974 3.776 0.066 C8 #15 O2 #1 3.683 -0.067 0.092 -0.158 -3.690 3.771 0.068 C8 #15 O4 #5 4.267 -0.044 0.012 -0.057 -2.675 3.747 0.067 C8 #15 C1 #6 3.769 -0.060 0.127 -0.187 0.000 3.961 0.068 C8 #15 C4 #9 3.538 -0.015 0.258 -0.273 1.588 3.938 0.068 C8 #15 C9 #11 4.182 -0.061 0.034 -0.095 2.437 3.961 0.068 C8 #15 C6 #12 3.160 0.423 1.010 -0.587 -0.947 3.961 0.068 C8 #15 C11 #13 3.921 -0.068 0.072 -0.139 0.000 3.938 0.068 H2 #16 C2 #4 3.480 -0.030 0.016 -0.046 19.152 3.299 0.033 H2 #16 C1 #6 3.503 -0.029 0.015 -0.044 0.000 3.299 0.033 H2 #16 C3 #7 2.551 0.303 0.637 -0.334 2.336 3.276 0.033 H2 #16 C5 #10 2.635 0.200 0.481 -0.281 -3.524 3.299 0.033 H2 #16 C6 #12 2.790 0.059 0.254 -0.195 -9.355 3.299 0.033 H2 #16 C11 #13 3.235 -0.033 0.039 -0.072 0.000 3.276 0.033 H61 #17 C2 #4 3.508 -0.026 0.043 -0.069 3.563 3.633 0.027 H61 #17 O4 #5 2.546 0.349 0.723 -0.374 -7.292 3.280 0.036 H61 #17 C7 #8 2.769 0.344 0.663 -0.319 4.497 3.633 0.027 H61 #17 C4 #9 3.580 -0.028 0.030 -0.058 2.573 3.599 0.028 H61 #17 C9 #11 2.758 0.364 0.691 -0.327 4.515 3.633 0.027 H61 #17 C8 #15 2.997 0.075 0.259 -0.184 0.665 3.599 0.028 H62 #18 O2 #1 2.930 0.008 0.169 -0.161 -7.578 3.325 0.035 H62 #18 C2 #4 2.747 0.383 0.718 -0.335 4.532 3.633 0.027 H62 #18 C3 #7 2.963 0.097 0.295 -0.199 0.672 3.599 0.028 H62 #18 C7 #8 3.500 -0.026 0.044 -0.070 3.571 3.633 0.027 H62 #18 C4 #9 2.845 0.203 0.461 -0.258 3.226 3.599 0.028 H62 #18 C9 #11 3.474 -0.025 0.048 -0.073 3.597 3.633 0.027 H62 #18 O1 #14 3.596 -0.029 0.011 -0.040 -5.192 3.280 0.036 H62 #18 H2 #16 2.328 0.055 0.193 -0.138 5.586 2.792 0.021 H31 #19 O2 #1 2.495 0.545 0.999 -0.453 0.000 3.325 0.035 H31 #19 C1 #6 3.094 0.040 0.196 -0.156 0.000 3.633 0.027 H31 #19 C5 #10 3.117 0.032 0.180 -0.149 0.000 3.633 0.027 H31 #19 C6 #12 3.260 -0.005 0.106 -0.111 0.000 3.633 0.027 H31 #19 C11 #13 3.344 -0.020 0.071 -0.091 0.000 3.599 0.028 H31 #19 O1 #14 2.816 0.041 0.236 -0.195 0.000 3.280 0.036 H31 #19 H2 #16 2.246 0.114 0.287 -0.173 0.000 2.792 0.021 H31 #19 H62 #18 2.818 -0.019 0.042 -0.061 0.000 2.970 0.022 H32 #20 O2 #1 3.131 -0.029 0.075 -0.105 0.000 3.325 0.035 H32 #20 C1 #6 3.271 -0.007 0.102 -0.109 0.000 3.633 0.027 H32 #20 C5 #10 3.315 -0.013 0.086 -0.100 0.000 3.633 0.027 H32 #20 C11 #13 2.530 0.949 1.496 -0.547 0.000 3.599 0.028 H32 #20 O1 #14 2.713 0.113 0.361 -0.248 0.000 3.280 0.036 H111 #21 O2 #1 2.621 0.268 0.598 -0.330 0.000 3.325 0.035 H111 #21 O3 #3 2.928 -0.003 0.149 -0.152 0.000 3.280 0.036 H111 #21 C3 #7 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028 H111 #21 C7 #8 2.726 0.425 0.778 -0.352 0.000 3.633 0.027 H111 #21 C5 #10 2.853 0.222 0.486 -0.264 0.000 3.633 0.027 H111 #21 C8 #15 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028 H112 #22 O2 #1 2.648 0.226 0.535 -0.309 0.000 3.325 0.035 H112 #22 C3 #7 2.757 0.328 0.644 -0.316 0.000 3.599 0.028 H112 #22 C5 #10 3.501 -0.026 0.044 -0.070 0.000 3.633 0.027 H112 #22 H32 #20 2.451 0.071 0.221 -0.150 0.000 2.970 0.022 H113 #23 O2 #1 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035 H113 #23 O3 #3 2.812 0.043 0.240 -0.197 0.000 3.280 0.036 H113 #23 C2 #4 3.323 -0.014 0.084 -0.098 0.000 3.633 0.027 H113 #23 C1 #6 3.429 -0.023 0.057 -0.080 0.000 3.633 0.027 H113 #23 C3 #7 2.797 0.266 0.554 -0.288 0.000 3.599 0.028 H113 #23 C7 #8 3.035 0.069 0.245 -0.177 0.000 3.633 0.027 H113 #23 C5 #10 2.821 0.263 0.546 -0.283 0.000 3.633 0.027 H113 #23 H32 #20 2.607 0.008 0.108 -0.101 0.000 2.970 0.022 H101 #24 O3 #3 3.355 -0.035 0.027 -0.062 0.000 3.280 0.036 H101 #24 O4 #5 2.582 0.281 0.622 -0.341 0.000 3.280 0.036 H101 #24 C1 #6 3.423 -0.023 0.058 -0.081 0.000 3.633 0.027 H102 #25 C2 #4 3.162 0.017 0.153 -0.136 0.000 3.633 0.027 H102 #25 O4 #5 2.924 -0.002 0.151 -0.153 0.000 3.280 0.036 H102 #25 C1 #6 3.050 0.060 0.232 -0.171 0.000 3.633 0.027 H102 #25 O1 #14 2.851 0.024 0.204 -0.180 0.000 3.280 0.036 H103 #26 O3 #3 2.882 0.011 0.179 -0.168 0.000 3.280 0.036 H103 #26 C2 #4 2.912 0.158 0.389 -0.231 0.000 3.633 0.027 H103 #26 O4 #5 3.229 -0.036 0.044 -0.080 0.000 3.280 0.036 H103 #26 C1 #6 2.667 0.563 0.969 -0.406 0.000 3.633 0.027 H103 #26 C3 #7 3.764 -0.026 0.016 -0.042 0.000 3.599 0.028 H103 #26 C7 #8 3.505 -0.026 0.043 -0.069 0.000 3.633 0.027 H103 #26 C4 #9 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028 H103 #26 C5 #10 3.325 -0.015 0.083 -0.098 0.000 3.633 0.027 H103 #26 C11 #13 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028 H103 #26 O1 #14 3.208 -0.036 0.048 -0.084 0.000 3.280 0.036 H103 #26 H113 #23 2.981 -0.022 0.021 -0.042 0.000 2.970 0.022 H81 #27 O3 #3 2.582 0.280 0.621 -0.341 0.000 3.280 0.036 H81 #27 C5 #10 3.428 -0.023 0.057 -0.080 0.000 3.633 0.027 H82 #28 O2 #1 3.036 -0.018 0.110 -0.128 0.000 3.325 0.035 H82 #28 O3 #3 3.215 -0.036 0.047 -0.082 0.000 3.280 0.036 H82 #28 C4 #9 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028 H82 #28 C5 #10 2.667 0.562 0.967 -0.406 0.000 3.633 0.027 H82 #28 C6 #12 3.187 0.010 0.139 -0.129 0.000 3.633 0.027 H82 #28 C11 #13 3.825 -0.025 0.013 -0.038 0.000 3.599 0.028 H83 #29 O3 #3 2.959 -0.011 0.131 -0.142 0.000 3.280 0.036 H83 #29 C1 #6 3.915 -0.023 0.010 -0.034 0.000 3.633 0.027 H83 #29 C5 #10 3.009 0.083 0.270 -0.187 0.000 3.633 0.027 H83 #29 C6 #12 3.132 0.026 0.170 -0.144 0.000 3.633 0.027 H83 #29 H61 #17 2.598 0.010 0.113 -0.103 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-(3'-HYDROXYPYRIDYL-2'-THIO)-4-NITRO-1-METHYLIMIDAZOLE (AT 981051408 New Structure Name/Conformational Index: CUCHUD RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C2 #2 C5A C3 #3 C5B N4 #4 N5B C5 #5 C5A N6 #6 NPYL C7 #7 CB N8 #8 NPYD C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB N13 #13 NO2 O14 #14 O2N O15 #15 O2N C16 #16 CR O17 #17 OC=C H5 #18 HC H9 #19 HC H10 #20 HC H11 #21 HC H161 #22 HC H162 #23 HC H163 #24 HC H17 #25 HOCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C2 #2 63 C3 #3 64 N4 #4 66 C5 #5 63 N6 #6 39 C7 #7 37 N8 #8 38 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 N13 #13 45 O14 #14 32 O15 #15 32 C16 #16 1 O17 #17 6 H5 #18 5 H9 #19 5 H10 #20 5 H11 #21 5 H161 #22 5 H162 #23 5 H163 #24 5 H17 #25 29 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 N6 #6 0.000 C7 #7 0.000 N8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N13 #13 0.000 O14 #14 0.000 O15 #15 0.000 C16 #16 0.000 O17 #17 0.000 H5 #18 0.000 H9 #19 0.000 H10 #20 0.000 H11 #21 0.000 H161 #22 0.000 H162 #23 0.000 H163 #24 0.000 H17 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.158 C2 #2 -0.096 C3 #3 0.306 N4 #4 -0.565 C5 #5 0.037 N6 #6 0.048 C7 #7 0.411 N8 #8 -0.620 C9 #9 0.160 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.083 N13 #13 0.961 O14 #14 -0.520 O15 #15 -0.520 C16 #16 0.256 O17 #17 -0.532 H5 #18 0.150 H9 #19 0.150 H10 #20 0.150 H11 #21 0.150 H161 #22 0.000 H162 #23 0.000 H163 #24 0.000 H17 #25 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 107.86579 Bond Stretching 1.73650 Angle Bending 6.89519 Out-of-Plane Bending 0.01473 Stretch-Bend 0.86334 Bond Torsion Rotatable Bonds 4.07104 Ring Bonds 0.03557 Total Torsion 4.10660 Nonbonded vdW Repulsion 51.34332 vdW Attraction -28.96192 Net vdW 22.38140 Electrostatic 71.86803 RMS gradient = 2.62E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #2 15 63 0 1.740 1.733 0.007 0.012 3.724 S1 #1 C7 #7 15 37 0 1.793 1.765 0.028 0.190 3.565 C2 #2 C3 #3 63 64 0 1.383 1.377 0.006 0.020 7.118 C2 #2 N6 #6 63 39 0 1.376 1.364 0.012 0.059 6.301 C3 #3 N4 #4 64 66 0 1.387 1.369 0.018 0.100 4.456 C3 #3 N13 #13 64 45 0 1.443 1.413 0.030 0.305 5.076 N4 #4 C5 #5 66 63 0 1.313 1.313 0.000 0.000 8.326 C5 #5 N6 #6 63 39 0 1.370 1.364 0.006 0.017 6.301 C5 #5 H5 #18 63 5 0 1.083 1.080 0.003 0.004 5.531 N6 #6 C16 #16 39 1 0 1.444 1.445 -0.001 0.000 6.114 C7 #7 N8 #8 37 38 0 1.359 1.333 0.026 0.274 5.737 C7 #7 C12 #12 37 37 0 1.399 1.374 0.025 0.234 5.573 N8 #8 C9 #9 38 37 0 1.350 1.333 0.017 0.121 5.737 C9 #9 C10 #10 37 37 0 1.384 1.374 0.010 0.043 5.573 C9 #9 H9 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #10 C11 #11 37 37 0 1.391 1.374 0.017 0.116 5.573 C10 #10 H10 #20 37 5 0 1.085 1.084 0.001 0.000 5.306 C11 #11 C12 #12 37 37 0 1.393 1.374 0.019 0.134 5.573 C11 #11 H11 #21 37 5 0 1.085 1.084 0.001 0.001 5.306 C12 #12 O17 #17 37 6 0 1.368 1.376 -0.008 0.029 5.614 N13 #13 O14 #14 45 32 0 1.241 1.233 0.008 0.039 9.420 N13 #13 O15 #15 45 32 0 1.240 1.233 0.007 0.033 9.420 C16 #16 H161 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C16 #16 H162 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C16 #16 H163 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 O17 #17 H17 #25 6 29 0 0.971 0.973 -0.002 0.002 7.839 TOTAL BOND STRAIN ENERGY = 1.7365 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C7 63 15 37 0 100.558 96.197 4.361 0.557 1.379 S1 C2 #2 C3 15 63 64 0 134.473 129.284 5.189 0.462 0.813 S1 C2 #2 N6 15 63 39 0 121.201 117.958 3.243 0.240 1.064 C3 C2 #2 N6 64 63 39 0 104.322 107.255 -2.933 0.157 0.813 C2 C3 #3 N4 63 64 66 0 111.114 111.621 -0.507 0.006 1.038 C2 C3 #3 N13 63 64 45 0 129.146 120.063 9.083 1.662 0.981 N4 C3 #3 N13 66 64 45 0 119.730 113.371 6.359 1.016 1.199 C3 N4 #4 C5 64 66 63 0 104.760 103.779 0.981 0.025 1.206 N4 C5 #5 N6 66 63 39 0 111.895 110.865 1.030 0.023 1.012 N4 C5 #5 H5 66 63 5 0 125.299 125.134 0.165 0.000 0.643 N6 C5 #5 H5 39 63 5 0 122.806 121.127 1.679 0.038 0.617 C2 N6 #6 C5 63 39 63 0 107.908 109.599 -1.691 0.073 1.152 C2 N6 #6 C16 63 39 1 0 127.717 123.380 4.337 0.342 0.854 C5 N6 #6 C16 63 39 1 0 124.366 123.380 0.986 0.018 0.854 S1 C7 #7 N8 15 37 38 0 116.881 119.421 -2.540 0.148 1.027 S1 C7 #7 C12 15 37 37 0 120.795 121.037 -0.242 0.001 0.755 N8 C7 #7 C12 38 37 37 0 122.324 126.139 -3.815 0.195 0.596 C7 N8 #8 C9 37 38 37 0 117.388 115.406 1.982 0.092 1.085 N8 C9 #9 C10 38 37 37 0 123.810 126.139 -2.329 0.072 0.596 N8 C9 #9 H9 38 37 5 0 115.204 115.588 -0.384 0.002 0.693 C10 C9 #9 H9 37 37 5 0 120.986 120.571 0.415 0.002 0.563 C9 C10 #10 C11 37 37 37 0 118.397 119.977 -1.580 0.037 0.669 C9 C10 #10 H10 37 37 5 0 120.538 120.571 -0.033 0.000 0.563 C11 C10 #10 H10 37 37 5 0 121.064 120.571 0.493 0.003 0.563 C10 C11 #11 C12 37 37 37 0 119.181 119.977 -0.796 0.009 0.669 C10 C11 #11 H11 37 37 5 0 119.407 120.571 -1.164 0.017 0.563 C12 C11 #11 H11 37 37 5 0 121.412 120.571 0.841 0.009 0.563 C7 C12 #12 C11 37 37 37 0 118.892 119.977 -1.085 0.017 0.669 C7 C12 #12 O17 37 37 6 0 121.375 116.495 4.880 0.488 0.968 C11 C12 #12 O17 37 37 6 0 119.734 116.495 3.239 0.218 0.968 C3 N13 #13 O14 64 45 32 0 117.447 116.908 0.539 0.008 1.330 C3 N13 #13 O15 64 45 32 0 117.410 116.908 0.502 0.007 1.330 O14 N13 #13 O15 32 45 32 0 125.133 128.036 -2.903 0.277 1.467 N6 C16 #16 H161 39 1 5 0 108.705 106.299 2.406 0.101 0.811 N6 C16 #16 H162 39 1 5 0 108.712 106.299 2.413 0.102 0.811 N6 C16 #16 H163 39 1 5 0 109.515 106.299 3.216 0.180 0.811 H161 C16 #16 H162 5 1 5 0 111.078 108.836 2.242 0.056 0.516 H161 C16 #16 H163 5 1 5 0 109.390 108.836 0.554 0.003 0.516 H162 C16 #16 H163 5 1 5 0 109.418 108.836 0.582 0.004 0.516 C12 O17 #17 H17 37 6 29 0 109.241 105.409 3.832 0.227 0.726 TOTAL ANGLE STRAIN ENERGY = 6.8952 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C7 63 15 37 0 100.558 4.361 0.007 0.022 0.300 C7 S1 #1 C2 37 15 63 0 100.558 4.361 0.028 0.092 0.300 S1 C2 #2 C3 15 63 64 0 134.473 5.189 0.007 0.043 0.500 C3 C2 #2 S1 64 63 15 0 134.473 5.189 0.006 0.025 0.300 S1 C2 #2 N6 15 63 39 0 121.201 3.243 0.007 0.027 0.500 N6 C2 #2 S1 39 63 15 0 121.201 3.243 0.012 0.028 0.300 C3 C2 #2 N6 64 63 39 0 104.322 -2.933 0.006 -0.019 0.409 N6 C2 #2 C3 39 63 64 0 104.322 -2.933 0.012 -0.036 0.422 C2 C3 #3 N4 63 64 66 0 111.114 -0.507 0.006 -0.001 0.171 N4 C3 #3 C2 66 64 63 0 111.114 -0.507 0.018 -0.002 0.078 C2 C3 #3 N13 63 64 45 0 129.146 9.083 0.006 0.043 0.300 N13 C3 #3 C2 45 64 63 0 129.146 9.083 0.030 0.204 0.300 N4 C3 #3 N13 66 64 45 0 119.730 6.359 0.018 0.086 0.300 N13 C3 #3 N4 45 64 66 0 119.730 6.359 0.030 0.143 0.300 C3 N4 #4 C5 64 66 63 0 104.760 0.981 0.018 -0.008 -0.173 C5 N4 #4 C3 63 66 64 0 104.760 0.981 0.000 0.000 0.213 N4 C5 #5 N6 66 63 39 0 111.895 1.030 0.000 0.000 0.525 N6 C5 #5 N4 39 63 66 0 111.895 1.030 0.006 0.007 0.436 N4 C5 #5 H5 66 63 5 0 125.299 0.165 0.000 0.000 0.464 H5 C5 #5 N4 5 63 66 0 125.299 0.165 0.003 0.000 0.110 N6 C5 #5 H5 39 63 5 0 122.806 1.679 0.006 0.017 0.654 H5 C5 #5 N6 5 63 39 0 122.806 1.679 0.003 0.000 0.009 C2 N6 #6 C5 63 39 63 0 107.908 -1.691 0.012 -0.023 0.469 C5 N6 #6 C2 63 39 63 0 107.908 -1.691 0.006 -0.012 0.469 C2 N6 #6 C16 63 39 1 0 127.717 4.337 0.012 0.063 0.500 C16 N6 #6 C2 1 39 63 0 127.717 4.337 -0.001 -0.003 0.313 C5 N6 #6 C16 63 39 1 0 124.366 0.986 0.006 0.008 0.500 C16 N6 #6 C5 1 39 63 0 124.366 0.986 -0.001 -0.001 0.313 S1 C7 #7 N8 15 37 38 0 116.881 -2.540 0.028 -0.089 0.500 N8 C7 #7 S1 38 37 15 0 116.881 -2.540 0.026 -0.051 0.300 S1 C7 #7 C12 15 37 37 0 120.795 -0.242 0.028 -0.011 0.650 C12 C7 #7 S1 37 37 15 0 120.795 -0.242 0.025 -0.004 0.259 N8 C7 #7 C12 38 37 37 0 122.324 -3.815 0.026 0.118 -0.466 C12 C7 #7 N8 37 37 38 0 122.324 -3.815 0.025 0.101 -0.424 C7 N8 #8 C9 37 38 37 0 117.388 1.982 0.026 -0.045 -0.342 C9 N8 #8 C7 37 38 37 0 117.388 1.982 0.017 -0.030 -0.342 N8 C9 #9 C10 38 37 37 0 123.810 -2.329 0.017 0.048 -0.466 C10 C9 #9 N8 37 37 38 0 123.810 -2.329 0.010 0.026 -0.424 N8 C9 #9 H9 38 37 5 0 115.204 -0.384 0.017 -0.007 0.389 H9 C9 #9 N8 5 37 38 0 115.204 -0.384 0.003 -0.001 0.267 C10 C9 #9 H9 37 37 5 0 120.986 0.415 0.010 0.003 0.250 H9 C9 #9 C10 5 37 37 0 120.986 0.415 0.003 0.001 0.279 C9 C10 #10 C11 37 37 37 0 118.397 -1.580 0.010 0.017 -0.411 C11 C10 #10 C9 37 37 37 0 118.397 -1.580 0.017 0.028 -0.411 C9 C10 #10 H10 37 37 5 0 120.538 -0.033 0.010 0.000 0.250 H10 C10 #10 C9 5 37 37 0 120.538 -0.033 0.001 0.000 0.279 C11 C10 #10 H10 37 37 5 0 121.064 0.493 0.017 0.005 0.250 H10 C10 #10 C11 5 37 37 0 121.064 0.493 0.001 0.000 0.279 C10 C11 #11 C12 37 37 37 0 119.181 -0.796 0.017 0.014 -0.411 C12 C11 #11 C10 37 37 37 0 119.181 -0.796 0.019 0.015 -0.411 C10 C11 #11 H11 37 37 5 0 119.407 -1.164 0.017 -0.013 0.250 H11 C11 #11 C10 5 37 37 0 119.407 -1.164 0.001 -0.001 0.279 C12 C11 #11 H11 37 37 5 0 121.412 0.841 0.019 0.010 0.250 H11 C11 #11 C12 5 37 37 0 121.412 0.841 0.001 0.001 0.279 C7 C12 #12 C11 37 37 37 0 118.892 -1.085 0.025 0.028 -0.411 C11 C12 #12 C7 37 37 37 0 118.892 -1.085 0.019 0.021 -0.411 C7 C12 #12 O17 37 37 6 0 121.375 4.880 0.025 0.103 0.339 O17 C12 #12 C7 6 37 37 0 121.375 4.880 -0.008 -0.086 0.830 C11 C12 #12 O17 37 37 6 0 119.734 3.239 0.019 0.051 0.339 O17 C12 #12 C11 6 37 37 0 119.734 3.239 -0.008 -0.057 0.830 C3 N13 #13 O14 64 45 32 0 117.447 0.539 0.030 0.012 0.300 O14 N13 #13 C3 32 45 64 0 117.447 0.539 0.008 0.003 0.300 C3 N13 #13 O15 64 45 32 0 117.410 0.502 0.030 0.011 0.300 O15 N13 #13 C3 32 45 64 0 117.410 0.502 0.007 0.003 0.300 O14 N13 #13 O15 32 45 32 0 125.133 -2.903 0.008 -0.017 0.300 O15 N13 #13 O14 32 45 32 0 125.133 -2.903 0.007 -0.015 0.300 N6 C16 #16 H161 39 1 5 0 108.705 2.406 -0.001 -0.003 0.607 H161 C16 #16 N6 5 1 39 0 108.705 2.406 0.000 0.000 0.092 N6 C16 #16 H162 39 1 5 0 108.712 2.413 -0.001 -0.003 0.607 H162 C16 #16 N6 5 1 39 0 108.712 2.413 0.000 0.000 0.092 N6 C16 #16 H163 39 1 5 0 109.515 3.216 -0.001 -0.004 0.607 H163 C16 #16 N6 5 1 39 0 109.515 3.216 0.000 0.000 0.092 H161 C16 #16 H162 5 1 5 0 111.078 2.242 0.000 0.000 0.115 H162 C16 #16 H161 5 1 5 0 111.078 2.242 0.000 0.000 0.115 H161 C16 #16 H163 5 1 5 0 109.390 0.554 0.000 0.000 0.115 H163 C16 #16 H161 5 1 5 0 109.390 0.554 0.000 0.000 0.115 H162 C16 #16 H163 5 1 5 0 109.418 0.582 0.000 0.000 0.115 H163 C16 #16 H162 5 1 5 0 109.418 0.582 0.000 0.000 0.115 C12 O17 #17 H17 37 6 29 0 109.241 3.832 -0.008 -0.020 0.241 H17 O17 #17 C12 29 6 37 0 109.241 3.832 -0.002 -0.002 0.130 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8633 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 C3 N6 #6 15 63 64 39 0.744 0.001 0.050 S1 C2 N6 C3 #3 15 63 39 64 -0.620 0.000 0.050 C3 C2 N6 S1 #1 64 63 39 15 0.548 0.000 0.050 C2 C3 N4 N13 #13 63 64 66 45 0.921 0.001 0.040 C2 C3 N13 N4 #4 63 64 45 66 -1.107 0.001 0.040 N4 C3 N13 C2 #2 66 64 45 63 0.989 0.001 0.040 N4 C5 N6 H5 #18 66 63 39 5 0.000 0.000 0.068 N4 C5 H5 N6 #6 66 63 5 39 0.000 0.000 0.068 N6 C5 H5 N4 #4 39 63 5 66 0.000 0.000 0.068 C2 N6 C5 C16 #16 63 39 63 1 0.830 0.000 0.012 C2 N6 C16 C5 #5 63 39 1 63 -0.998 0.000 0.012 C5 N6 C16 C2 #2 63 39 1 63 0.957 0.000 0.012 S1 C7 N8 C12 #12 15 37 38 37 0.175 0.000 0.035 S1 C7 C12 N8 #8 15 37 37 38 -0.182 0.000 0.035 N8 C7 C12 S1 #1 38 37 37 15 0.185 0.000 0.035 N8 C9 C10 H9 #19 38 37 37 5 -0.155 0.000 0.046 N8 C9 H9 C10 #10 38 37 5 37 0.142 0.000 0.046 C10 C9 H9 N8 #8 37 37 5 38 -0.150 0.000 0.046 C9 C10 C11 H10 #20 37 37 37 5 0.000 0.000 0.015 C9 C10 H10 C11 #11 37 37 5 37 0.000 0.000 0.015 C11 C10 H10 C9 #9 37 37 5 37 0.000 0.000 0.015 C10 C11 C12 H11 #21 37 37 37 5 0.000 0.000 0.015 C10 C11 H11 C12 #12 37 37 5 37 0.000 0.000 0.015 C12 C11 H11 C10 #10 37 37 5 37 0.000 0.000 0.015 C7 C12 C11 O17 #17 37 37 37 6 0.072 0.000 0.048 C7 C12 O17 C11 #11 37 37 6 37 -0.074 0.000 0.048 C11 C12 O17 C7 #7 37 37 6 37 0.073 0.000 0.048 C3 N13 O14 O15 #15 64 45 32 32 -0.970 0.003 0.150 C3 N13 O15 O14 #14 64 45 32 32 0.970 0.003 0.150 O14 N13 O15 C3 #3 32 45 32 64 -1.053 0.004 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0147 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 C3 #3 N4 15 63 64 66 0 -179.328 0.001 0.000 7.000 0.000 S1 C2 #2 C3 #3 N13 15 63 64 45 0 1.859 0.007 0.000 7.000 0.000 S1 C2 #2 N6 #6 C5 15 63 39 63 0 179.199 0.001 0.000 4.000 0.000 S1 C2 #2 N6 #6 C16 15 63 39 1 0 0.248 0.000 0.000 4.000 0.000 S1 C7 #7 N8 #8 C9 15 37 38 37 0 -178.619 0.004 0.000 7.000 0.000 S1 C7 #7 C12 #12 C11 15 37 37 37 0 178.853 0.003 0.000 7.000 0.000 S1 C7 #7 C12 #12 O17 15 37 37 6 0 -1.062 0.002 0.000 7.000 0.000 C2 S1 #1 C7 #7 N8 63 15 37 38 0 30.415 0.333 0.000 1.300 0.000 C2 S1 #1 C7 #7 C12 63 15 37 37 0 -149.382 0.337 0.000 1.300 0.000 C2 C3 #3 N4 #4 C5 63 64 66 63 0 0.320 0.000 0.000 7.000 0.000 C2 C3 #3 N13 #13 O14 63 64 45 32 0 31.175 0.482 0.000 1.800 0.000 C2 C3 #3 N13 #13 O15 63 64 45 32 0 -149.918 0.452 0.000 1.800 0.000 C2 N6 #6 C5 #5 N4 63 39 63 66 0 0.384 0.000 0.000 4.000 0.000 C2 N6 #6 C5 #5 H5 63 39 63 5 0 -179.564 0.000 0.000 4.000 0.000 C2 N6 #6 C16 #16 H161 63 39 1 5 0 -60.653 0.000 0.000 0.000 -0.113 C2 N6 #6 C16 #16 H162 63 39 1 5 0 60.382 0.000 0.000 0.000 -0.113 C2 N6 #6 C16 #16 H163 63 39 1 5 0 179.884 0.000 0.000 0.000 -0.113 C3 C2 #2 S1 #1 C7 64 63 15 37 0 48.799 0.806 0.000 1.423 0.000 C3 C2 #2 N6 #6 C5 64 63 39 63 0 -0.161 0.000 0.000 4.000 0.000 C3 C2 #2 N6 #6 C16 64 63 39 1 0 -179.112 0.001 0.000 4.000 0.000 C3 N4 #4 C5 #5 N6 64 66 63 39 0 -0.426 0.000 0.000 7.000 0.000 C3 N4 #4 C5 #5 H5 64 66 63 5 0 179.521 0.000 0.000 7.000 0.000 N4 C3 #3 C2 #2 N6 66 64 63 39 0 -0.096 0.000 0.000 7.000 0.000 N4 C3 #3 N13 #13 O14 66 64 45 32 0 -147.550 0.518 0.000 1.800 0.000 N4 C3 #3 N13 #13 O15 66 64 45 32 0 31.357 0.487 0.000 1.800 0.000 N4 C5 #5 N6 #6 C16 66 63 39 1 0 179.379 0.000 0.000 4.000 0.000 C5 N4 #4 C3 #3 N13 63 66 64 45 0 179.260 0.001 0.000 7.000 0.000 C5 N6 #6 C16 #16 H161 63 39 1 5 0 120.556 -0.113 0.000 0.000 -0.113 C5 N6 #6 C16 #16 H162 63 39 1 5 0 -118.409 -0.113 0.000 0.000 -0.113 C5 N6 #6 C16 #16 H163 63 39 1 5 0 1.093 -0.113 0.000 0.000 -0.113 N6 C2 #2 S1 #1 C7 39 63 15 37 0 -130.331 0.827 0.000 1.423 0.000 N6 C2 #2 C3 #3 N13 39 63 64 45 0 -178.908 0.003 0.000 7.000 0.000 C7 N8 #8 C9 #9 C10 37 38 37 37 0 -0.677 0.001 0.000 7.000 0.000 C7 N8 #8 C9 #9 H9 37 38 37 5 0 179.152 0.002 0.000 7.000 0.000 C7 C12 #12 C11 #11 C10 37 37 37 37 0 0.149 0.000 0.000 7.000 0.000 C7 C12 #12 C11 #11 H11 37 37 37 5 0 -179.823 0.000 0.000 7.000 0.000 C7 C12 #12 O17 #17 H17 37 37 6 29 0 170.026 0.084 0.000 2.801 0.000 N8 C7 #7 C12 #12 C11 38 37 37 37 0 -0.932 0.002 0.000 7.000 0.000 N8 C7 #7 C12 #12 O17 38 37 37 6 0 179.153 0.002 0.000 7.000 0.000 N8 C9 #9 C10 #10 C11 38 37 37 37 0 -0.061 0.000 0.000 7.000 0.000 N8 C9 #9 C10 #10 H10 38 37 37 5 0 179.887 0.000 0.000 7.000 0.000 C9 N8 #8 C7 #7 C12 37 38 37 37 0 1.174 0.003 0.000 7.000 0.000 C9 C10 #10 C11 #11 C12 37 37 37 37 0 0.322 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 H11 37 37 37 5 0 -179.705 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 O17 37 37 37 6 0 -179.934 0.000 0.000 7.000 0.000 C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.880 0.000 0.000 7.000 0.000 C11 C12 #12 O17 #17 H17 37 37 6 29 0 -9.888 0.083 0.000 2.801 0.000 C12 C11 #11 C10 #10 H10 37 37 37 5 0 -179.625 0.000 0.000 7.000 0.000 C16 N6 #6 C5 #5 H5 1 39 63 5 0 -0.570 0.000 0.000 4.000 0.000 O17 C12 #12 C11 #11 H11 6 37 37 5 0 0.094 0.000 0.000 7.000 0.000 H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.068 0.000 0.000 7.000 0.000 H10 C10 #10 C11 #11 H11 5 37 37 5 0 0.347 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.1066 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 98.320 22.381 51.343 -28.962 71.868 4.071 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #4 S1 #1 4.006 -0.117 0.146 -0.263 5.467 4.075 0.118 C5 #5 S1 #1 3.882 -0.050 0.460 -0.509 -0.364 4.286 0.134 C7 #7 C3 #3 3.319 0.482 1.101 -0.618 9.315 4.193 0.068 C7 #7 C5 #5 4.764 -0.046 0.013 -0.059 1.036 4.193 0.068 C7 #7 N6 #6 3.861 -0.058 0.145 -0.202 1.247 4.095 0.069 N8 #8 C2 #2 2.873 1.713 2.816 -1.103 5.051 3.995 0.065 N8 #8 C3 #3 3.160 0.471 1.070 -0.599 -19.640 3.995 0.065 N8 #8 N4 #4 4.183 -0.048 0.013 -0.062 27.493 3.680 0.072 N8 #8 C5 #5 4.456 -0.048 0.016 -0.064 -1.668 3.995 0.065 N8 #8 N6 #6 3.819 -0.071 0.084 -0.154 -2.533 3.869 0.071 C9 #9 S1 #1 3.952 -0.084 0.369 -0.454 -1.568 4.286 0.134 C9 #9 C2 #2 4.169 -0.068 0.073 -0.141 -1.204 4.193 0.068 C9 #9 C3 #3 4.217 -0.068 0.063 -0.131 3.813 4.193 0.068 C10 #10 S1 #1 4.539 -0.120 0.064 -0.184 1.710 4.286 0.134 C10 #10 C7 #7 2.747 4.671 6.738 -2.067 -5.497 4.193 0.068 C11 #11 S1 #1 4.068 -0.117 0.258 -0.376 1.429 4.286 0.134 C11 #11 N8 #8 2.799 2.287 3.587 -1.300 8.129 3.995 0.065 C12 #12 C2 #2 3.988 -0.060 0.128 -0.188 -0.486 4.193 0.068 C12 #12 C3 #3 4.492 -0.059 0.028 -0.086 1.847 4.193 0.068 C12 #12 C9 #9 2.729 4.967 7.121 -2.155 1.183 4.193 0.068 N13 #13 S1 #1 3.515 0.349 1.224 -0.875 -10.573 4.215 0.134 N13 #13 C5 #5 3.508 0.099 0.490 -0.391 2.456 4.115 0.069 N13 #13 N6 #6 3.599 -0.016 0.275 -0.290 3.122 4.006 0.072 N13 #13 C7 #7 3.424 0.189 0.647 -0.458 37.803 4.115 0.069 N13 #13 N8 #8 3.298 0.122 0.536 -0.414 -59.091 3.895 0.070 N13 #13 C9 #9 4.016 -0.068 0.094 -0.162 12.559 4.115 0.069 N13 #13 C10 #10 4.765 -0.043 0.010 -0.053 -9.941 4.115 0.069 N13 #13 C12 #12 4.269 -0.066 0.043 -0.109 6.095 4.115 0.069 O14 #14 S1 #1 3.331 0.480 1.371 -0.890 8.045 4.075 0.120 O14 #14 C2 #2 2.947 1.094 1.959 -0.865 4.132 3.955 0.064 O14 #14 N4 #4 3.493 -0.071 0.117 -0.187 20.661 3.620 0.074 O14 #14 C5 #5 4.395 -0.048 0.016 -0.064 -1.418 3.955 0.064 O14 #14 N6 #6 4.196 -0.056 0.021 -0.077 -1.936 3.823 0.071 O14 #14 C7 #7 3.219 0.279 0.769 -0.490 -21.734 3.955 0.064 O14 #14 N8 #8 3.533 -0.069 0.124 -0.192 29.881 3.680 0.074 O14 #14 C9 #9 4.205 -0.057 0.029 -0.086 -6.494 3.955 0.064 O14 #14 C11 #11 4.409 -0.047 0.016 -0.063 5.808 3.955 0.064 O14 #14 C12 #12 3.724 -0.053 0.138 -0.191 -3.775 3.955 0.064 O15 #15 S1 #1 4.649 -0.080 0.021 -0.101 5.788 4.075 0.120 O15 #15 C2 #2 3.569 -0.020 0.232 -0.251 3.421 3.955 0.064 O15 #15 N4 #4 2.774 0.861 1.693 -0.832 25.923 3.620 0.074 O15 #15 C5 #5 4.014 -0.064 0.053 -0.117 -1.551 3.955 0.064 O15 #15 N6 #6 4.419 -0.044 0.011 -0.055 -1.839 3.823 0.071 O15 #15 C7 #7 4.299 -0.053 0.022 -0.074 -16.340 3.955 0.064 O15 #15 N8 #8 3.852 -0.068 0.041 -0.109 27.435 3.680 0.074 O15 #15 C9 #9 4.260 -0.054 0.025 -0.079 -6.410 3.955 0.064 C16 #16 S1 #1 3.179 1.654 3.163 -1.509 -3.105 4.180 0.128 C16 #16 C3 #3 3.596 0.013 0.314 -0.301 5.347 4.075 0.067 C16 #16 N4 #4 3.601 -0.059 0.131 -0.190 -9.857 3.795 0.067 C16 #16 C7 #7 4.510 -0.051 0.018 -0.068 7.660 4.075 0.067 O17 #17 S1 #1 3.052 1.749 3.223 -1.474 6.734 4.057 0.117 O17 #17 N8 #8 3.663 -0.073 0.070 -0.144 22.145 3.652 0.073 O17 #17 C9 #9 4.096 -0.059 0.037 -0.096 -6.824 3.936 0.063 O17 #17 C10 #10 3.651 -0.044 0.161 -0.205 5.375 3.936 0.063 O17 #17 O14 #14 4.187 -0.045 0.010 -0.055 21.700 3.590 0.076 H5 #18 C2 #2 3.254 0.028 0.161 -0.133 -1.081 3.793 0.025 H5 #18 C3 #3 3.195 0.050 0.200 -0.150 3.525 3.793 0.025 H5 #18 C16 #16 2.786 0.281 0.576 -0.295 3.366 3.599 0.028 H9 #19 C7 #7 3.278 0.021 0.148 -0.127 4.619 3.793 0.025 H9 #19 C11 #11 3.382 -0.001 0.102 -0.104 -1.633 3.793 0.025 H9 #19 C12 #12 3.815 -0.024 0.023 -0.047 1.063 3.793 0.025 H10 #20 C7 #7 3.831 -0.024 0.022 -0.046 5.281 3.793 0.025 H10 #20 N8 #8 3.384 -0.032 0.041 -0.073 -6.746 3.450 0.032 H10 #20 C12 #12 3.394 -0.003 0.098 -0.101 0.895 3.793 0.025 H10 #20 H9 #19 2.495 0.047 0.180 -0.134 2.202 2.970 0.022 H11 #21 C7 #7 3.401 -0.004 0.096 -0.100 4.455 3.793 0.025 H11 #21 C9 #9 3.369 0.001 0.107 -0.106 1.748 3.793 0.025 H11 #21 O17 #17 2.649 0.224 0.533 -0.308 -7.370 3.325 0.035 H11 #21 H10 #20 2.484 0.052 0.190 -0.138 2.211 2.970 0.022 H161 #22 S1 #1 3.115 0.308 0.710 -0.402 0.000 3.929 0.044 H161 #22 C2 #2 2.846 0.380 0.696 -0.316 0.000 3.793 0.025 H161 #22 C3 #3 4.013 -0.022 0.012 -0.034 0.000 3.793 0.025 H161 #22 C5 #5 3.184 0.054 0.208 -0.153 0.000 3.793 0.025 H162 #23 S1 #1 3.115 0.308 0.710 -0.402 0.000 3.929 0.044 H162 #23 C2 #2 2.845 0.383 0.699 -0.317 0.000 3.793 0.025 H162 #23 C3 #3 4.004 -0.022 0.012 -0.034 0.000 3.793 0.025 H162 #23 C5 #5 3.172 0.060 0.217 -0.157 0.000 3.793 0.025 H163 #24 S1 #1 4.255 -0.037 0.016 -0.053 0.000 3.929 0.044 H163 #24 C2 #2 3.393 -0.003 0.098 -0.101 0.000 3.793 0.025 H163 #24 C5 #5 2.585 1.152 1.735 -0.583 0.000 3.793 0.025 H163 #24 H5 #18 2.426 0.088 0.248 -0.161 0.000 2.970 0.022 H17 #25 C7 #7 3.203 -0.026 0.067 -0.093 14.177 3.403 0.031 H17 #25 C11 #11 2.403 1.007 1.600 -0.593 -6.853 3.403 0.031 H17 #25 H11 #21 2.246 0.114 0.288 -0.174 9.764 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: Z,Z'-1-METHYL-2-(2-CARBAMOYLAZIRIDINO)-GLYOXIME 981051408 New Structure Name/Conformational Index: CUDJAM RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 -O- O3 #3 -O- N1 #4 NC=N N2 #5 N=C N3 #6 N=C N4 #7 NC=O C1 #8 C=N C2 #9 C=N C3 #10 CR3R C4 #11 CR3R C5 #12 CR C6 #13 C=ON H2 #14 HO H3 #15 HO H14 #16 HNCO H24 #17 HNCO H13 #18 HC H23 #19 HC H4 #20 HC H15 #21 HC H25 #22 HC H35 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 O3 #3 6 N1 #4 40 N2 #5 9 N3 #6 9 N4 #7 10 C1 #8 3 C2 #9 3 C3 #10 22 C4 #11 22 C5 #12 1 C6 #13 3 H2 #14 21 H3 #15 21 H14 #16 28 H24 #17 28 H13 #18 5 H23 #19 5 H4 #20 5 H15 #21 5 H25 #22 5 H35 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 H2 #14 0.000 H3 #15 0.000 H14 #16 0.000 H24 #17 0.000 H13 #18 0.000 H23 #19 0.000 H4 #20 0.000 H15 #21 0.000 H25 #22 0.000 H35 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.337 O3 #3 -0.337 N1 #4 -0.388 N2 #5 -0.513 N3 #6 -0.513 N4 #7 -0.800 C1 #8 0.389 C2 #9 0.500 C3 #10 -0.031 C4 #11 0.069 C5 #12 0.061 C6 #13 0.630 H2 #14 0.400 H3 #15 0.400 H14 #16 0.370 H24 #17 0.370 H13 #18 0.100 H23 #19 0.100 H4 #20 0.100 H15 #21 0.000 H25 #22 0.000 H35 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 64.03199 Bond Stretching 1.20965 Angle Bending 4.92698 Out-of-Plane Bending -1.17932 Stretch-Bend 0.53740 Bond Torsion Rotatable Bonds 15.69614 Ring Bonds 4.16116 Total Torsion 19.85731 Nonbonded vdW Repulsion 30.91221 vdW Attraction -19.33553 Net vdW 11.57668 Electrostatic 27.10331 RMS gradient = 3.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C6 #13 7 3 0 1.222 1.222 0.000 0.000 12.950 O2 #2 N3 #6 6 9 0 1.401 1.395 0.006 0.012 4.491 O2 #2 H2 #14 6 21 0 0.975 0.972 0.003 0.005 7.794 O3 #3 N2 #5 6 9 0 1.400 1.395 0.005 0.008 4.491 O3 #3 H3 #15 6 21 0 0.976 0.972 0.004 0.008 7.794 N1 #4 C2 #9 40 3 0 1.388 1.370 0.018 0.143 6.110 N1 #4 C3 #10 40 22 0 1.454 1.459 -0.005 0.007 4.188 N1 #4 C4 #11 40 22 0 1.467 1.459 0.008 0.018 4.188 N2 #5 C1 #8 9 3 0 1.305 1.290 0.015 0.150 10.077 N3 #6 C2 #9 9 3 0 1.303 1.290 0.013 0.117 10.077 N4 #7 C6 #13 10 3 0 1.362 1.369 -0.007 0.018 5.829 N4 #7 H14 #16 10 28 0 1.010 1.015 -0.005 0.014 6.663 N4 #7 H24 #17 10 28 0 1.017 1.015 0.002 0.002 6.663 C1 #8 C2 #9 3 3 1 1.533 1.489 0.044 0.564 4.418 C1 #8 C5 #12 3 1 0 1.505 1.492 0.013 0.049 4.190 C3 #10 C4 #11 22 22 0 1.513 1.499 0.014 0.055 3.969 C3 #10 H13 #18 22 5 0 1.080 1.082 -0.002 0.001 5.191 C3 #10 H23 #19 22 5 0 1.081 1.082 -0.001 0.001 5.191 C4 #11 C6 #13 22 3 0 1.476 1.465 0.011 0.038 4.593 C4 #11 H4 #20 22 5 0 1.083 1.082 0.001 0.001 5.191 C5 #12 H15 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #12 H25 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #12 H35 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.2096 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N3 O2 #2 H2 9 6 21 0 102.556 101.592 0.964 0.023 1.115 N2 O3 #3 H3 9 6 21 0 103.017 101.592 1.425 0.049 1.115 C2 N1 #4 C3 3 40 22 0 120.693 114.420 6.273 0.884 1.072 C2 N1 #4 C4 3 40 22 0 117.806 114.420 3.386 0.263 1.072 C3 N1 #4 C4 22 40 22 3 62.393 57.777 4.616 0.092 0.204 O3 N2 #5 C1 6 9 3 0 111.058 106.872 4.186 0.589 1.579 O2 N3 #6 C2 6 9 3 0 111.637 106.872 4.765 0.760 1.579 C6 N4 #7 H14 3 10 28 0 118.508 120.277 -1.769 0.040 0.575 C6 N4 #7 H24 3 10 28 0 120.490 120.277 0.213 0.001 0.575 H14 N4 #7 H24 28 10 28 0 119.279 115.630 3.649 0.124 0.435 N2 C1 #8 C2 9 3 3 1 117.558 115.704 1.854 0.078 1.050 N2 C1 #8 C5 9 3 1 0 125.697 119.788 5.909 0.718 0.978 C2 C1 #8 C5 3 3 1 1 116.741 114.612 2.129 0.119 1.214 N1 C2 #9 N3 40 3 9 0 129.245 128.078 1.167 0.025 0.844 N1 C2 #9 C1 40 3 3 1 116.537 117.124 -0.587 0.008 1.003 N3 C2 #9 C1 9 3 3 1 114.159 115.704 -1.545 0.056 1.050 N1 C3 #10 C4 40 22 22 3 59.211 61.163 -1.952 0.015 0.178 N1 C3 #10 H13 40 22 5 0 115.984 112.855 3.129 0.137 0.653 N1 C3 #10 H23 40 22 5 0 113.266 112.855 0.411 0.002 0.653 C4 C3 #10 H13 22 22 5 0 118.572 117.875 0.697 0.006 0.583 C4 C3 #10 H23 22 22 5 0 118.944 117.875 1.069 0.014 0.583 H13 C3 #10 H23 5 22 5 0 117.287 114.938 2.349 0.029 0.242 N1 C4 #11 C3 40 22 22 3 58.397 61.163 -2.766 0.030 0.178 N1 C4 #11 C6 40 22 3 0 115.562 114.288 1.274 0.036 1.033 N1 C4 #11 H4 40 22 5 0 116.923 112.855 4.068 0.230 0.653 C3 C4 #11 C6 22 22 3 0 121.235 119.252 1.983 0.073 0.861 C3 C4 #11 H4 22 22 5 0 116.507 117.875 -1.368 0.024 0.583 C6 C4 #11 H4 3 22 5 0 115.812 116.738 -0.926 0.011 0.559 C1 C5 #12 H15 3 1 5 0 110.609 108.385 2.224 0.069 0.650 C1 C5 #12 H25 3 1 5 0 109.154 108.385 0.769 0.008 0.650 C1 C5 #12 H35 3 1 5 0 110.692 108.385 2.307 0.075 0.650 H15 C5 #12 H25 5 1 5 0 109.215 108.836 0.379 0.002 0.516 H15 C5 #12 H35 5 1 5 0 107.730 108.836 -1.106 0.014 0.516 H25 C5 #12 H35 5 1 5 0 109.411 108.836 0.575 0.004 0.516 O1 C6 #13 N4 7 3 10 0 123.405 127.152 -3.747 0.287 0.907 O1 C6 #13 C4 7 3 22 0 121.745 121.851 -0.106 0.000 1.093 N4 C6 #13 C4 10 3 22 0 114.839 113.651 1.188 0.033 1.076 TOTAL ANGLE STRAIN ENERGY = 4.9270 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N3 O2 #2 H2 9 6 21 0 102.556 0.964 0.006 0.004 0.300 H2 O2 #2 N3 21 6 9 0 102.556 0.964 0.003 0.001 0.100 N2 O3 #3 H3 9 6 21 0 103.017 1.425 0.005 0.005 0.300 H3 O3 #3 N2 21 6 9 0 103.017 1.425 0.004 0.001 0.100 C2 N1 #4 C3 3 40 22 0 120.693 6.273 0.018 0.087 0.300 C3 N1 #4 C2 22 40 3 0 120.693 6.273 -0.005 -0.023 0.300 C2 N1 #4 C4 3 40 22 0 117.806 3.386 0.018 0.047 0.300 C4 N1 #4 C2 22 40 3 0 117.806 3.386 0.008 0.020 0.300 C3 N1 #4 C4 22 40 22 5 62.393 4.616 -0.005 -0.017 0.300 C4 N1 #4 C3 22 40 22 5 62.393 4.616 0.008 0.027 0.300 O3 N2 #5 C1 6 9 3 0 111.058 4.186 0.005 0.016 0.300 C1 N2 #5 O3 3 9 6 0 111.058 4.186 0.015 0.046 0.300 O2 N3 #6 C2 6 9 3 0 111.637 4.765 0.006 0.022 0.300 C2 N3 #6 O2 3 9 6 0 111.637 4.765 0.013 0.046 0.300 C6 N4 #7 H14 3 10 28 0 118.508 -1.769 -0.007 0.004 0.137 H14 N4 #7 C6 28 10 3 0 118.508 -1.769 -0.005 0.002 0.066 C6 N4 #7 H24 3 10 28 0 120.490 0.213 -0.007 0.000 0.137 H24 N4 #7 C6 28 10 3 0 120.490 0.213 0.002 0.000 0.066 H14 N4 #7 H24 28 10 28 0 119.279 3.649 -0.005 -0.004 0.081 H24 N4 #7 H14 28 10 28 0 119.279 3.649 0.002 0.001 0.081 N2 C1 #8 C2 9 3 3 1 117.558 1.854 0.015 0.020 0.300 C2 C1 #8 N2 3 3 9 1 117.558 1.854 0.044 0.061 0.300 N2 C1 #8 C5 9 3 1 0 125.697 5.909 0.015 0.065 0.300 C5 C1 #8 N2 1 3 9 0 125.697 5.909 0.013 0.057 0.300 C2 C1 #8 C5 3 3 1 2 116.741 2.129 0.044 0.034 0.145 C5 C1 #8 C2 1 3 3 2 116.741 2.129 0.013 0.021 0.303 N1 C2 #9 N3 40 3 9 0 129.245 1.167 0.018 0.014 0.260 N3 C2 #9 N1 9 3 40 0 129.245 1.167 0.013 0.026 0.680 N1 C2 #9 C1 40 3 3 1 116.537 -0.587 0.018 -0.008 0.300 C1 C2 #9 N1 3 3 40 1 116.537 -0.587 0.044 -0.019 0.300 N3 C2 #9 C1 9 3 3 1 114.159 -1.545 0.013 -0.015 0.300 C1 C2 #9 N3 3 3 9 1 114.159 -1.545 0.044 -0.051 0.300 N1 C3 #10 C4 40 22 22 5 59.211 -1.952 -0.005 0.007 0.300 C4 C3 #10 N1 22 22 40 5 59.211 -1.952 0.014 -0.021 0.300 N1 C3 #10 H13 40 22 5 0 115.984 3.129 -0.005 -0.011 0.300 H13 C3 #10 N1 5 22 40 0 115.984 3.129 -0.002 -0.001 0.100 N1 C3 #10 H23 40 22 5 0 113.266 0.411 -0.005 -0.001 0.300 H23 C3 #10 N1 5 22 40 0 113.266 0.411 -0.001 0.000 0.100 C4 C3 #10 H13 22 22 5 0 118.572 0.697 0.014 0.003 0.108 H13 C3 #10 C4 5 22 22 0 118.572 0.697 -0.002 0.000 0.181 C4 C3 #10 H23 22 22 5 0 118.944 1.069 0.014 0.004 0.108 H23 C3 #10 C4 5 22 22 0 118.944 1.069 -0.001 -0.001 0.181 H13 C3 #10 H23 5 22 5 0 117.287 2.349 -0.002 -0.002 0.254 H23 C3 #10 H13 5 22 5 0 117.287 2.349 -0.001 -0.002 0.254 N1 C4 #11 C3 40 22 22 5 58.397 -2.766 0.008 -0.016 0.300 C3 C4 #11 N1 22 22 40 5 58.397 -2.766 0.014 -0.029 0.300 N1 C4 #11 C6 40 22 3 0 115.562 1.274 0.008 0.007 0.300 C6 C4 #11 N1 3 22 40 0 115.562 1.274 0.011 0.010 0.300 N1 C4 #11 H4 40 22 5 0 116.923 4.068 0.008 0.024 0.300 H4 C4 #11 N1 5 22 40 0 116.923 4.068 0.001 0.001 0.100 C3 C4 #11 C6 22 22 3 0 121.235 1.983 0.014 0.021 0.300 C6 C4 #11 C3 3 22 22 0 121.235 1.983 0.011 0.016 0.300 C3 C4 #11 H4 22 22 5 0 116.507 -1.368 0.014 -0.005 0.108 H4 C4 #11 C3 5 22 22 0 116.507 -1.368 0.001 -0.001 0.181 C6 C4 #11 H4 3 22 5 0 115.812 -0.926 0.011 -0.008 0.300 H4 C4 #11 C6 5 22 3 0 115.812 -0.926 0.001 0.000 0.100 C1 C5 #12 H15 3 1 5 0 110.609 2.224 0.013 0.011 0.157 H15 C5 #12 C1 5 1 3 0 110.609 2.224 0.000 0.000 0.115 C1 C5 #12 H25 3 1 5 0 109.154 0.769 0.013 0.004 0.157 H25 C5 #12 C1 5 1 3 0 109.154 0.769 0.000 0.000 0.115 C1 C5 #12 H35 3 1 5 0 110.692 2.307 0.013 0.012 0.157 H35 C5 #12 C1 5 1 3 0 110.692 2.307 0.000 0.000 0.115 H15 C5 #12 H25 5 1 5 0 109.215 0.379 0.000 0.000 0.115 H25 C5 #12 H15 5 1 5 0 109.215 0.379 0.000 0.000 0.115 H15 C5 #12 H35 5 1 5 0 107.730 -1.106 0.000 0.000 0.115 H35 C5 #12 H15 5 1 5 0 107.730 -1.106 0.000 0.000 0.115 H25 C5 #12 H35 5 1 5 0 109.411 0.575 0.000 0.000 0.115 H35 C5 #12 H25 5 1 5 0 109.411 0.575 0.000 0.000 0.115 O1 C6 #13 N4 7 3 10 0 123.405 -3.747 0.000 0.000 0.771 N4 C6 #13 O1 10 3 7 0 123.405 -3.747 -0.007 0.022 0.353 O1 C6 #13 C4 7 3 22 0 121.745 -0.106 0.000 0.000 0.300 C4 C6 #13 O1 22 3 7 0 121.745 -0.106 0.011 -0.001 0.300 N4 C6 #13 C4 10 3 22 0 114.839 1.188 -0.007 -0.006 0.300 C4 C6 #13 N4 22 3 10 0 114.839 1.188 0.011 0.010 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5374 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C3 C4 #11 3 40 22 22 -57.654 -0.364 -0.005 C2 N1 C4 C3 #10 3 40 22 22 55.218 -0.334 -0.005 C3 N1 C4 C2 #9 22 40 22 3 -55.068 -0.332 -0.005 C6 N4 H14 H24 #17 3 10 28 28 12.938 -0.070 -0.019 C6 N4 H24 H14 #16 3 10 28 28 -13.198 -0.073 -0.019 H14 N4 H24 C6 #13 28 10 28 3 13.036 -0.071 -0.019 N2 C1 C2 C5 #12 9 3 3 1 -0.661 0.001 0.130 N2 C1 C5 C2 #9 9 3 1 3 0.721 0.001 0.130 C2 C1 C5 N2 #5 3 3 1 9 -0.656 0.001 0.130 N1 C2 N3 C1 #8 40 3 9 3 -2.687 0.021 0.130 N1 C2 C1 N3 #6 40 3 3 9 2.326 0.015 0.130 N3 C2 C1 N1 #4 9 3 3 40 -2.280 0.015 0.130 O1 C6 N4 C4 #11 7 3 10 22 -1.113 0.004 0.130 O1 C6 C4 N4 #7 7 3 22 10 1.092 0.003 0.130 N4 C6 C4 O1 #1 10 3 22 7 -1.024 0.003 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1793 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C6 #13 N4 #7 H14 7 3 10 28 0 -7.863 1.086 1.435 4.975 -0.454 O1 C6 #13 N4 #7 H24 7 3 10 28 0 -172.803 0.068 1.435 4.975 -0.454 O1 C6 #13 C4 #11 N1 7 3 22 40 0 125.572 0.656 0.000 0.400 0.400 O1 C6 #13 C4 #11 C3 7 3 22 22 0 58.483 0.291 0.000 0.400 0.400 O1 C6 #13 C4 #11 H4 7 3 22 5 0 -92.345 0.624 0.000 0.400 0.400 O2 N3 #6 C2 #9 N1 6 9 3 40 0 0.314 0.000 0.000 16.000 0.000 O2 N3 #6 C2 #9 C1 6 9 3 3 0 -176.741 0.052 0.000 16.000 0.000 O3 N2 #5 C1 #8 C2 6 9 3 3 0 -179.004 0.005 0.000 16.000 0.000 O3 N2 #5 C1 #8 C5 6 9 3 1 0 0.182 0.000 0.000 16.000 0.000 N1 C2 #9 C1 #8 N2 40 3 3 9 1 -41.553 0.264 0.000 0.600 0.000 N1 C2 #9 C1 #8 C5 40 3 3 1 1 139.187 0.256 0.000 0.600 0.000 N1 C3 #10 C4 #11 C6 40 22 22 3 0 102.672 0.191 0.000 0.000 0.236 N1 C3 #10 C4 #11 H4 40 22 22 5 0 -106.692 0.208 0.000 0.000 0.236 N1 C4 #11 C3 #10 H13 40 22 22 5 0 104.846 0.201 0.000 0.000 0.236 N1 C4 #11 C3 #10 H23 40 22 22 5 0 -101.297 0.184 0.000 0.000 0.236 N1 C4 #11 C6 #13 N4 40 22 3 10 0 -55.631 0.000 0.000 0.000 0.000 N2 C1 #8 C2 #9 N3 9 3 3 9 1 135.898 0.291 0.000 0.600 0.000 N2 C1 #8 C5 #12 H15 9 3 1 5 0 158.581 0.138 0.000 0.400 0.300 N2 C1 #8 C5 #12 H25 9 3 1 5 0 -81.232 0.474 0.000 0.400 0.300 N2 C1 #8 C5 #12 H35 9 3 1 5 0 39.251 0.240 0.000 0.400 0.300 N3 C2 #9 N1 #4 C3 9 3 40 22 0 54.882 2.609 0.000 3.900 0.000 N3 C2 #9 N1 #4 C4 9 3 40 22 0 127.652 2.445 0.000 3.900 0.000 N3 C2 #9 C1 #8 C5 9 3 3 1 1 -43.362 0.283 0.000 0.600 0.000 N4 C6 #13 C4 #11 C3 10 3 22 22 0 -122.721 0.000 0.000 0.000 0.000 N4 C6 #13 C4 #11 H4 10 3 22 5 0 86.452 0.000 0.000 0.000 0.000 C1 N2 #5 O3 #3 H3 3 9 6 21 0 173.075 0.052 0.000 3.600 0.000 C1 C2 #9 N1 #4 C3 3 3 40 22 2 -128.122 2.228 0.000 3.600 0.000 C1 C2 #9 N1 #4 C4 3 3 40 22 2 -55.352 2.436 0.000 3.600 0.000 C2 N1 #4 C3 #10 C4 3 40 22 22 0 107.563 0.267 0.000 0.000 0.297 C2 N1 #4 C3 #10 H13 3 40 22 5 0 -1.640 0.296 0.000 0.000 0.297 C2 N1 #4 C3 #10 H23 3 40 22 5 0 -141.520 0.212 0.000 0.000 0.297 C2 N1 #4 C4 #11 C3 3 40 22 22 0 -112.050 0.284 0.000 0.000 0.297 C2 N1 #4 C4 #11 C6 3 40 22 3 0 135.578 0.250 0.000 0.000 0.297 C2 N1 #4 C4 #11 H4 3 40 22 5 0 -6.072 0.290 0.000 0.000 0.297 C2 N3 #6 O2 #2 H2 3 9 6 21 0 173.624 0.044 0.000 3.600 0.000 C2 C1 #8 C5 #12 H15 3 3 1 5 2 -22.227 0.311 0.000 0.000 0.446 C2 C1 #8 C5 #12 H25 3 3 1 5 2 97.961 0.313 0.000 0.000 0.446 C2 C1 #8 C5 #12 H35 3 3 1 5 2 -141.557 0.318 0.000 0.000 0.446 C3 N1 #4 C4 #11 C6 22 40 22 3 0 -112.372 0.285 0.000 0.000 0.297 C3 N1 #4 C4 #11 H4 22 40 22 5 0 105.978 0.259 0.000 0.000 0.297 C4 N1 #4 C3 #10 H13 22 40 22 5 0 -109.203 0.274 0.000 0.000 0.297 C4 N1 #4 C3 #10 H23 22 40 22 5 0 110.917 0.281 0.000 0.000 0.297 C4 C6 #13 N4 #7 H14 22 3 10 28 0 173.364 0.080 0.000 6.000 0.000 C4 C6 #13 N4 #7 H24 22 3 10 28 0 8.423 0.129 0.000 6.000 0.000 C6 C4 #11 C3 #10 H13 3 22 22 5 0 -152.482 0.103 0.000 0.000 0.236 C6 C4 #11 C3 #10 H23 3 22 22 5 0 1.375 0.236 0.000 0.000 0.236 H13 C3 #10 C4 #11 H4 5 22 22 5 0 -1.845 0.235 0.000 0.000 0.236 H23 C3 #10 C4 #11 H4 5 22 22 5 0 152.011 0.106 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 19.8573 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 54.376 11.577 30.912 -19.336 27.103 15.696 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 O1 #1 3.464 -0.052 0.169 -0.221 15.673 3.717 0.070 N1 #4 O2 #2 2.707 1.732 2.885 -1.153 11.810 3.742 0.071 N1 #4 O3 #3 4.234 -0.049 0.014 -0.063 10.136 3.742 0.071 N2 #5 N1 #4 2.886 1.092 2.008 -0.915 16.883 3.841 0.072 N3 #6 N2 #5 3.443 -0.031 0.239 -0.269 18.765 3.789 0.072 N4 #7 O3 #3 3.981 -0.063 0.032 -0.095 22.211 3.742 0.071 N4 #7 N1 #4 2.936 1.033 1.926 -0.893 25.889 3.890 0.072 N4 #7 N2 #5 3.133 0.300 0.840 -0.540 42.817 3.841 0.072 C1 #8 O2 #2 3.644 -0.062 0.114 -0.176 -8.839 3.799 0.067 C1 #8 N4 #7 3.784 -0.065 0.115 -0.181 -26.951 3.938 0.070 C2 #9 O3 #3 3.666 -0.064 0.106 -0.169 -11.293 3.799 0.067 C2 #9 N4 #7 3.846 -0.068 0.094 -0.163 -34.093 3.938 0.070 C3 #10 O1 #1 3.127 0.200 0.647 -0.447 1.385 3.776 0.066 C3 #10 O2 #2 2.919 0.752 1.493 -0.741 1.169 3.799 0.067 C3 #10 N2 #5 4.223 -0.057 0.024 -0.081 1.236 3.892 0.069 C3 #10 N3 #6 3.140 0.353 0.909 -0.556 1.241 3.892 0.069 C3 #10 N4 #7 3.599 -0.036 0.215 -0.251 1.692 3.938 0.070 C3 #10 C1 #8 3.673 -0.042 0.188 -0.230 -0.807 3.984 0.068 C4 #11 O2 #2 3.890 -0.065 0.050 -0.115 -1.960 3.799 0.067 C4 #11 N2 #5 3.298 0.118 0.523 -0.405 -3.511 3.892 0.069 C4 #11 N3 #6 3.563 -0.037 0.209 -0.246 -2.440 3.892 0.069 C4 #11 C1 #8 3.024 0.899 1.707 -0.809 2.175 3.984 0.068 C5 #12 O2 #2 4.262 -0.047 0.014 -0.061 -1.583 3.771 0.068 C5 #12 O3 #3 2.687 1.972 3.185 -1.213 -1.871 3.771 0.068 C5 #12 N1 #4 3.726 -0.062 0.130 -0.193 -1.561 3.914 0.070 C5 #12 N3 #6 2.902 1.070 1.959 -0.889 -2.640 3.867 0.069 C5 #12 C4 #11 4.051 -0.066 0.051 -0.117 0.341 3.961 0.068 C6 #13 N2 #5 3.741 -0.065 0.114 -0.179 -28.311 3.892 0.069 C6 #13 C1 #8 3.952 -0.068 0.075 -0.143 20.334 3.984 0.068 C6 #13 C2 #9 3.631 -0.032 0.216 -0.248 21.312 3.984 0.068 H2 #14 C2 #9 3.008 -0.016 0.104 -0.120 16.290 3.299 0.033 H3 #15 C1 #8 3.008 -0.016 0.104 -0.120 12.674 3.299 0.033 H14 #16 O1 #1 2.524 -0.018 0.012 -0.031 -20.406 2.443 0.019 H14 #16 C4 #11 3.319 -0.033 0.030 -0.063 1.887 3.299 0.033 H24 #17 N1 #4 2.671 -0.017 0.012 -0.029 -17.522 2.602 0.017 H24 #17 N2 #5 2.199 0.020 0.115 -0.095 -28.030 2.561 0.018 H24 #17 C1 #8 3.019 -0.017 0.099 -0.117 15.574 3.299 0.033 H24 #17 C2 #9 3.285 -0.033 0.035 -0.067 18.421 3.299 0.033 H24 #17 C4 #11 2.546 0.344 0.695 -0.351 2.449 3.299 0.033 H13 #18 O2 #2 2.615 0.278 0.614 -0.335 -4.200 3.325 0.035 H13 #18 N3 #6 2.947 0.058 0.245 -0.187 -5.683 3.489 0.031 H13 #18 C1 #8 3.894 -0.024 0.011 -0.035 3.275 3.633 0.027 H13 #18 C2 #9 2.646 0.619 1.045 -0.427 4.619 3.633 0.027 H13 #18 C6 #13 3.525 -0.027 0.040 -0.067 4.388 3.633 0.027 H23 #19 O1 #1 3.045 -0.025 0.092 -0.117 -6.115 3.280 0.036 H23 #19 O2 #2 3.385 -0.035 0.028 -0.063 -3.258 3.325 0.035 H23 #19 N4 #7 3.836 -0.025 0.011 -0.037 -6.837 3.563 0.030 H23 #19 C2 #9 3.313 -0.013 0.087 -0.100 3.703 3.633 0.027 H23 #19 C6 #13 2.819 0.266 0.550 -0.284 5.469 3.633 0.027 H4 #20 O1 #1 2.971 -0.013 0.125 -0.138 -4.700 3.280 0.036 H4 #20 N2 #5 3.290 -0.026 0.065 -0.091 -5.100 3.489 0.031 H4 #20 N3 #6 3.672 -0.028 0.016 -0.045 -4.577 3.489 0.031 H4 #20 N4 #7 2.946 0.094 0.298 -0.204 -6.650 3.563 0.030 H4 #20 C1 #8 2.835 0.244 0.518 -0.274 4.477 3.633 0.027 H4 #20 C2 #9 2.621 0.693 1.147 -0.454 4.663 3.633 0.027 H4 #20 C5 #12 3.507 -0.027 0.039 -0.066 0.569 3.599 0.028 H4 #20 H13 #18 2.514 0.038 0.166 -0.128 0.972 2.970 0.022 H4 #20 H23 #19 3.131 -0.020 0.011 -0.031 0.783 2.970 0.022 H15 #21 N1 #4 3.763 -0.027 0.015 -0.042 0.000 3.563 0.030 H15 #21 N2 #5 3.349 -0.029 0.052 -0.081 0.000 3.489 0.031 H15 #21 N3 #6 2.701 0.312 0.639 -0.327 0.000 3.489 0.031 H15 #21 C2 #9 2.642 0.629 1.059 -0.430 0.000 3.633 0.027 H25 #22 O3 #3 2.963 -0.002 0.148 -0.150 0.000 3.325 0.035 H25 #22 N2 #5 2.957 0.053 0.236 -0.183 0.000 3.489 0.031 H25 #22 N3 #6 3.127 -0.005 0.122 -0.127 0.000 3.489 0.031 H25 #22 C2 #9 3.139 0.024 0.166 -0.142 0.000 3.633 0.027 H35 #23 O3 #3 2.459 0.658 1.156 -0.498 0.000 3.325 0.035 H35 #23 N2 #5 2.743 0.246 0.543 -0.297 0.000 3.489 0.031 H35 #23 C2 #9 3.431 -0.023 0.057 -0.080 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-TRIMETHYLSILYL-TRANS-2-METHOXY-CYCLOHEXANOL 981051408 New Structure Name/Conformational Index: CUDNEU RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI O1 #2 OR O2 #3 OR C1 #4 CR C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 CR H1 #14 HOR H11 #15 HC H12 #16 HC H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC H31 #21 HC H32 #22 HC H33 #23 HC H51 #24 HC H52 #25 HC H61 #26 HC H62 #27 HC H71 #28 HC H72 #29 HC H81 #30 HC H82 #31 HC H91 #32 HC H101 #33 HC H102 #34 HC H103 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 O1 #2 6 O2 #3 6 C1 #4 1 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 1 H1 #14 21 H11 #15 5 H12 #16 5 H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5 H31 #21 5 H32 #22 5 H33 #23 5 H51 #24 5 H52 #25 5 H61 #26 5 H62 #27 5 H71 #28 5 H72 #29 5 H81 #30 5 H82 #31 5 H91 #32 5 H101 #33 5 H102 #34 5 H103 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 H1 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000 H52 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000 H72 #29 0.000 H81 #30 0.000 H82 #31 0.000 H91 #32 0.000 H101 #33 0.000 H102 #34 0.000 H103 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.322 O1 #2 -0.560 O2 #3 -0.680 C1 #4 -0.081 C2 #5 -0.081 C3 #6 -0.081 C4 #7 0.200 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.280 C10 #13 0.280 H1 #14 0.400 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000 H52 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000 H72 #29 0.000 H81 #30 0.000 H82 #31 0.000 H91 #32 0.000 H101 #33 0.000 H102 #34 0.000 H103 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 46.57413 Bond Stretching 13.26969 Angle Bending 9.53206 Out-of-Plane Bending 0.00000 Stretch-Bend -11.34632 Bond Torsion Rotatable Bonds 2.24577 Ring Bonds -1.18797 Total Torsion 1.05780 Nonbonded vdW Repulsion 46.39192 vdW Attraction -32.31146 Net vdW 14.08047 Electrostatic 19.98043 RMS gradient = 2.39E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 C1 #4 19 1 0 1.875 1.830 0.045 0.379 2.866 SI1 #1 C2 #5 19 1 0 1.878 1.830 0.048 0.431 2.866 SI1 #1 C3 #6 19 1 0 1.875 1.830 0.045 0.382 2.866 SI1 #1 C4 #7 19 1 0 2.097 1.830 0.267 9.288 2.866 O1 #2 C4 #7 6 1 0 1.455 1.418 0.037 0.463 5.047 O1 #2 C10 #13 6 1 0 1.418 1.418 0.000 0.000 5.047 O2 #3 C9 #12 6 1 0 1.431 1.418 0.013 0.056 5.047 O2 #3 H1 #14 6 21 0 0.973 0.972 0.001 0.001 7.794 C1 #4 H11 #15 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #4 H12 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #4 H13 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #5 H21 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #5 H22 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #5 H23 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #6 H31 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #6 H32 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #6 H33 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #7 C5 #8 1 1 0 1.560 1.508 0.052 0.746 4.258 C4 #7 C9 #12 1 1 0 1.564 1.508 0.056 0.848 4.258 C5 #8 C6 #9 1 1 0 1.532 1.508 0.024 0.168 4.258 C5 #8 H51 #24 1 5 0 1.097 1.093 0.004 0.004 4.766 C5 #8 H52 #25 1 5 0 1.098 1.093 0.005 0.007 4.766 C6 #9 C7 #10 1 1 0 1.526 1.508 0.018 0.093 4.258 C6 #9 H61 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #9 H62 #27 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #10 C8 #11 1 1 0 1.529 1.508 0.021 0.134 4.258 C7 #10 H71 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 H72 #29 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #11 C9 #12 1 1 0 1.537 1.508 0.029 0.237 4.258 C8 #11 H81 #30 1 5 0 1.097 1.093 0.004 0.004 4.766 C8 #11 H82 #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 H91 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #13 H101 #33 1 5 0 1.090 1.093 -0.003 0.002 4.766 C10 #13 H102 #34 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #13 H103 #35 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 13.2697 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 SI1 #1 C2 1 19 1 0 111.149 113.339 -2.190 0.066 0.616 C1 SI1 #1 C3 1 19 1 0 110.349 113.339 -2.990 0.123 0.616 C1 SI1 #1 C4 1 19 1 0 108.684 113.339 -4.655 0.302 0.616 C2 SI1 #1 C3 1 19 1 0 110.253 113.339 -3.086 0.131 0.616 C2 SI1 #1 C4 1 19 1 0 106.765 113.339 -6.574 0.610 0.616 C3 SI1 #1 C4 1 19 1 0 109.551 113.339 -3.788 0.199 0.616 C4 O1 #2 C10 1 6 1 0 117.724 106.926 10.798 2.829 1.197 C9 O2 #3 H1 1 6 21 0 107.646 106.503 1.143 0.023 0.793 SI1 C1 #4 H11 19 1 5 0 110.260 113.195 -2.935 0.087 0.450 SI1 C1 #4 H12 19 1 5 0 110.835 113.195 -2.360 0.056 0.450 SI1 C1 #4 H13 19 1 5 0 111.606 113.195 -1.589 0.025 0.450 H11 C1 #4 H12 5 1 5 0 107.911 108.836 -0.925 0.010 0.516 H11 C1 #4 H13 5 1 5 0 107.876 108.836 -0.960 0.010 0.516 H12 C1 #4 H13 5 1 5 0 108.222 108.836 -0.614 0.004 0.516 SI1 C2 #5 H21 19 1 5 0 110.930 113.195 -2.265 0.051 0.450 SI1 C2 #5 H22 19 1 5 0 110.604 113.195 -2.591 0.067 0.450 SI1 C2 #5 H23 19 1 5 0 110.494 113.195 -2.701 0.073 0.450 H21 C2 #5 H22 5 1 5 0 108.291 108.836 -0.545 0.003 0.516 H21 C2 #5 H23 5 1 5 0 108.180 108.836 -0.656 0.005 0.516 H22 C2 #5 H23 5 1 5 0 108.249 108.836 -0.587 0.004 0.516 SI1 C3 #6 H31 19 1 5 0 110.304 113.195 -2.891 0.084 0.450 SI1 C3 #6 H32 19 1 5 0 111.158 113.195 -2.037 0.042 0.450 SI1 C3 #6 H33 19 1 5 0 111.006 113.195 -2.189 0.048 0.450 H31 C3 #6 H32 5 1 5 0 107.987 108.836 -0.849 0.008 0.516 H31 C3 #6 H33 5 1 5 0 107.866 108.836 -0.970 0.011 0.516 H32 C3 #6 H33 5 1 5 0 108.401 108.836 -0.435 0.002 0.516 SI1 C4 #7 O1 19 1 6 0 111.819 117.214 -5.395 0.600 0.906 SI1 C4 #7 C5 19 1 1 0 106.988 115.436 -8.448 1.251 0.755 SI1 C4 #7 C9 19 1 1 0 110.788 115.436 -4.648 0.369 0.755 O1 C4 #7 C5 6 1 1 0 104.666 108.133 -3.467 0.268 0.992 O1 C4 #7 C9 6 1 1 0 113.176 108.133 5.043 0.533 0.992 C5 C4 #7 C9 1 1 1 0 109.002 109.608 -0.606 0.007 0.851 C4 C5 #8 C6 1 1 1 0 111.675 109.608 2.067 0.079 0.851 C4 C5 #8 H51 1 1 5 0 111.109 110.549 0.560 0.004 0.636 C4 C5 #8 H52 1 1 5 0 110.189 110.549 -0.360 0.002 0.636 C6 C5 #8 H51 1 1 5 0 108.349 110.549 -2.200 0.069 0.636 C6 C5 #8 H52 1 1 5 0 108.105 110.549 -2.444 0.085 0.636 H51 C5 #8 H52 5 1 5 0 107.258 108.836 -1.578 0.028 0.516 C5 C6 #9 C7 1 1 1 0 111.891 109.608 2.283 0.096 0.851 C5 C6 #9 H61 1 1 5 0 109.425 110.549 -1.124 0.018 0.636 C5 C6 #9 H62 1 1 5 0 109.839 110.549 -0.710 0.007 0.636 C7 C6 #9 H61 1 1 5 0 109.474 110.549 -1.075 0.016 0.636 C7 C6 #9 H62 1 1 5 0 109.460 110.549 -1.089 0.017 0.636 H61 C6 #9 H62 5 1 5 0 106.609 108.836 -2.227 0.057 0.516 C6 C7 #10 C8 1 1 1 0 112.056 109.608 2.448 0.110 0.851 C6 C7 #10 H71 1 1 5 0 109.551 110.549 -0.998 0.014 0.636 C6 C7 #10 H72 1 1 5 0 109.320 110.549 -1.229 0.021 0.636 C8 C7 #10 H71 1 1 5 0 109.513 110.549 -1.036 0.015 0.636 C8 C7 #10 H72 1 1 5 0 109.602 110.549 -0.947 0.013 0.636 H71 C7 #10 H72 5 1 5 0 106.650 108.836 -2.186 0.055 0.516 C7 C8 #11 C9 1 1 1 0 111.955 109.608 2.347 0.101 0.851 C7 C8 #11 H81 1 1 5 0 108.372 110.549 -2.177 0.067 0.636 C7 C8 #11 H82 1 1 5 0 109.265 110.549 -1.284 0.023 0.636 C9 C8 #11 H81 1 1 5 0 109.822 110.549 -0.727 0.007 0.636 C9 C8 #11 H82 1 1 5 0 110.220 110.549 -0.329 0.002 0.636 H81 C8 #11 H82 5 1 5 0 107.066 108.836 -1.770 0.036 0.516 O2 C9 #12 C4 6 1 1 0 110.987 108.133 2.854 0.174 0.992 O2 C9 #12 C8 6 1 1 0 108.183 108.133 0.050 0.000 0.992 O2 C9 #12 H91 6 1 5 0 106.915 108.577 -1.662 0.048 0.781 C4 C9 #12 C8 1 1 1 0 110.852 109.608 1.244 0.029 0.851 C4 C9 #12 H91 1 1 5 0 110.755 110.549 0.206 0.001 0.636 C8 C9 #12 H91 1 1 5 0 109.023 110.549 -1.526 0.033 0.636 O1 C10 #13 H101 6 1 5 0 111.746 108.577 3.169 0.168 0.781 O1 C10 #13 H102 6 1 5 0 107.681 108.577 -0.896 0.014 0.781 O1 C10 #13 H103 6 1 5 0 111.636 108.577 3.059 0.157 0.781 H101 C10 #13 H102 5 1 5 0 107.607 108.836 -1.229 0.017 0.516 H101 C10 #13 H103 5 1 5 0 110.449 108.836 1.613 0.029 0.516 H102 C10 #13 H103 5 1 5 0 107.504 108.836 -1.332 0.020 0.516 TOTAL ANGLE STRAIN ENERGY = 9.5321 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 SI1 #1 C2 1 19 1 0 111.149 -2.190 0.045 -0.074 0.300 C2 SI1 #1 C1 1 19 1 0 111.149 -2.190 0.048 -0.079 0.300 C1 SI1 #1 C3 1 19 1 0 110.349 -2.990 0.045 -0.101 0.300 C3 SI1 #1 C1 1 19 1 0 110.349 -2.990 0.045 -0.101 0.300 C1 SI1 #1 C4 1 19 1 0 108.684 -4.655 0.045 -0.157 0.300 C4 SI1 #1 C1 1 19 1 0 108.684 -4.655 0.267 -0.936 0.300 C2 SI1 #1 C3 1 19 1 0 110.253 -3.086 0.048 -0.112 0.300 C3 SI1 #1 C2 1 19 1 0 110.253 -3.086 0.045 -0.105 0.300 C2 SI1 #1 C4 1 19 1 0 106.765 -6.574 0.048 -0.238 0.300 C4 SI1 #1 C2 1 19 1 0 106.765 -6.574 0.267 -1.322 0.300 C3 SI1 #1 C4 1 19 1 0 109.551 -3.788 0.045 -0.128 0.300 C4 SI1 #1 C3 1 19 1 0 109.551 -3.788 0.267 -0.762 0.300 C4 O1 #2 C10 1 6 1 0 117.724 10.798 0.037 0.310 0.309 C10 O1 #2 C4 1 6 1 0 117.724 10.798 0.000 0.003 0.309 C9 O2 #3 H1 1 6 21 0 107.646 1.143 0.013 0.009 0.256 H1 O2 #3 C9 21 6 1 0 107.646 1.143 0.001 0.000 0.143 SI1 C1 #4 H11 19 1 5 0 110.260 -2.935 0.045 -0.116 0.350 H11 C1 #4 SI1 5 1 19 0 110.260 -2.935 0.001 0.000 0.050 SI1 C1 #4 H12 19 1 5 0 110.835 -2.360 0.045 -0.093 0.350 H12 C1 #4 SI1 5 1 19 0 110.835 -2.360 0.001 0.000 0.050 SI1 C1 #4 H13 19 1 5 0 111.606 -1.589 0.045 -0.063 0.350 H13 C1 #4 SI1 5 1 19 0 111.606 -1.589 0.000 0.000 0.050 H11 C1 #4 H12 5 1 5 0 107.911 -0.925 0.001 0.000 0.115 H12 C1 #4 H11 5 1 5 0 107.911 -0.925 0.001 0.000 0.115 H11 C1 #4 H13 5 1 5 0 107.876 -0.960 0.001 0.000 0.115 H13 C1 #4 H11 5 1 5 0 107.876 -0.960 0.000 0.000 0.115 H12 C1 #4 H13 5 1 5 0 108.222 -0.614 0.001 0.000 0.115 H13 C1 #4 H12 5 1 5 0 108.222 -0.614 0.000 0.000 0.115 SI1 C2 #5 H21 19 1 5 0 110.930 -2.265 0.048 -0.095 0.350 H21 C2 #5 SI1 5 1 19 0 110.930 -2.265 0.001 0.000 0.050 SI1 C2 #5 H22 19 1 5 0 110.604 -2.591 0.048 -0.109 0.350 H22 C2 #5 SI1 5 1 19 0 110.604 -2.591 0.001 0.000 0.050 SI1 C2 #5 H23 19 1 5 0 110.494 -2.701 0.048 -0.114 0.350 H23 C2 #5 SI1 5 1 19 0 110.494 -2.701 0.001 0.000 0.050 H21 C2 #5 H22 5 1 5 0 108.291 -0.545 0.001 0.000 0.115 H22 C2 #5 H21 5 1 5 0 108.291 -0.545 0.001 0.000 0.115 H21 C2 #5 H23 5 1 5 0 108.180 -0.656 0.001 0.000 0.115 H23 C2 #5 H21 5 1 5 0 108.180 -0.656 0.001 0.000 0.115 H22 C2 #5 H23 5 1 5 0 108.249 -0.587 0.001 0.000 0.115 H23 C2 #5 H22 5 1 5 0 108.249 -0.587 0.001 0.000 0.115 SI1 C3 #6 H31 19 1 5 0 110.304 -2.891 0.045 -0.114 0.350 H31 C3 #6 SI1 5 1 19 0 110.304 -2.891 0.001 0.000 0.050 SI1 C3 #6 H32 19 1 5 0 111.158 -2.037 0.045 -0.081 0.350 H32 C3 #6 SI1 5 1 19 0 111.158 -2.037 0.000 0.000 0.050 SI1 C3 #6 H33 19 1 5 0 111.006 -2.189 0.045 -0.087 0.350 H33 C3 #6 SI1 5 1 19 0 111.006 -2.189 0.001 0.000 0.050 H31 C3 #6 H32 5 1 5 0 107.987 -0.849 0.001 0.000 0.115 H32 C3 #6 H31 5 1 5 0 107.987 -0.849 0.000 0.000 0.115 H31 C3 #6 H33 5 1 5 0 107.866 -0.970 0.001 0.000 0.115 H33 C3 #6 H31 5 1 5 0 107.866 -0.970 0.001 0.000 0.115 H32 C3 #6 H33 5 1 5 0 108.401 -0.435 0.000 0.000 0.115 H33 C3 #6 H32 5 1 5 0 108.401 -0.435 0.001 0.000 0.115 SI1 C4 #7 O1 19 1 6 0 111.819 -5.395 0.267 -1.808 0.500 O1 C4 #7 SI1 6 1 19 0 111.819 -5.395 0.037 -0.151 0.300 SI1 C4 #7 C5 19 1 1 0 106.988 -8.448 0.267 -2.831 0.500 C5 C4 #7 SI1 1 1 19 0 106.988 -8.448 0.052 -0.331 0.300 SI1 C4 #7 C9 19 1 1 0 110.788 -4.648 0.267 -1.558 0.500 C9 C4 #7 SI1 1 1 19 0 110.788 -4.648 0.056 -0.195 0.300 O1 C4 #7 C5 6 1 1 0 104.666 -3.467 0.037 -0.134 0.417 C5 C4 #7 O1 1 1 6 0 104.666 -3.467 0.052 -0.078 0.173 O1 C4 #7 C9 6 1 1 0 113.176 5.043 0.037 0.196 0.417 C9 C4 #7 O1 1 1 6 0 113.176 5.043 0.056 0.122 0.173 C5 C4 #7 C9 1 1 1 0 109.002 -0.606 0.052 -0.016 0.206 C9 C4 #7 C5 1 1 1 0 109.002 -0.606 0.056 -0.017 0.206 C4 C5 #8 C6 1 1 1 0 111.675 2.067 0.052 0.056 0.206 C6 C5 #8 C4 1 1 1 0 111.675 2.067 0.024 0.026 0.206 C4 C5 #8 H51 1 1 5 0 111.109 0.560 0.052 0.017 0.227 H51 C5 #8 C4 5 1 1 0 111.109 0.560 0.004 0.000 0.070 C4 C5 #8 H52 1 1 5 0 110.189 -0.360 0.052 -0.011 0.227 H52 C5 #8 C4 5 1 1 0 110.189 -0.360 0.005 0.000 0.070 C6 C5 #8 H51 1 1 5 0 108.349 -2.200 0.024 -0.030 0.227 H51 C5 #8 C6 5 1 1 0 108.349 -2.200 0.004 -0.001 0.070 C6 C5 #8 H52 1 1 5 0 108.105 -2.444 0.024 -0.033 0.227 H52 C5 #8 C6 5 1 1 0 108.105 -2.444 0.005 -0.002 0.070 H51 C5 #8 H52 5 1 5 0 107.258 -1.578 0.004 -0.002 0.115 H52 C5 #8 H51 5 1 5 0 107.258 -1.578 0.005 -0.002 0.115 C5 C6 #9 C7 1 1 1 0 111.891 2.283 0.024 0.028 0.206 C7 C6 #9 C5 1 1 1 0 111.891 2.283 0.018 0.021 0.206 C5 C6 #9 H61 1 1 5 0 109.425 -1.124 0.024 -0.015 0.227 H61 C6 #9 C5 5 1 1 0 109.425 -1.124 0.003 -0.001 0.070 C5 C6 #9 H62 1 1 5 0 109.839 -0.710 0.024 -0.010 0.227 H62 C6 #9 C5 5 1 1 0 109.839 -0.710 0.004 0.000 0.070 C7 C6 #9 H61 1 1 5 0 109.474 -1.075 0.018 -0.011 0.227 H61 C6 #9 C7 5 1 1 0 109.474 -1.075 0.003 -0.001 0.070 C7 C6 #9 H62 1 1 5 0 109.460 -1.089 0.018 -0.011 0.227 H62 C6 #9 C7 5 1 1 0 109.460 -1.089 0.004 -0.001 0.070 H61 C6 #9 H62 5 1 5 0 106.609 -2.227 0.003 -0.002 0.115 H62 C6 #9 H61 5 1 5 0 106.609 -2.227 0.004 -0.002 0.115 C6 C7 #10 C8 1 1 1 0 112.056 2.448 0.018 0.023 0.206 C8 C7 #10 C6 1 1 1 0 112.056 2.448 0.021 0.027 0.206 C6 C7 #10 H71 1 1 5 0 109.551 -0.998 0.018 -0.010 0.227 H71 C7 #10 C6 5 1 1 0 109.551 -0.998 0.003 -0.001 0.070 C6 C7 #10 H72 1 1 5 0 109.320 -1.229 0.018 -0.012 0.227 H72 C7 #10 C6 5 1 1 0 109.320 -1.229 0.004 -0.001 0.070 C8 C7 #10 H71 1 1 5 0 109.513 -1.036 0.021 -0.013 0.227 H71 C7 #10 C8 5 1 1 0 109.513 -1.036 0.003 -0.001 0.070 C8 C7 #10 H72 1 1 5 0 109.602 -0.947 0.021 -0.012 0.227 H72 C7 #10 C8 5 1 1 0 109.602 -0.947 0.004 -0.001 0.070 H71 C7 #10 H72 5 1 5 0 106.650 -2.186 0.003 -0.002 0.115 H72 C7 #10 H71 5 1 5 0 106.650 -2.186 0.004 -0.002 0.115 C7 C8 #11 C9 1 1 1 0 111.955 2.347 0.021 0.026 0.206 C9 C8 #11 C7 1 1 1 0 111.955 2.347 0.029 0.035 0.206 C7 C8 #11 H81 1 1 5 0 108.372 -2.177 0.021 -0.027 0.227 H81 C8 #11 C7 5 1 1 0 108.372 -2.177 0.004 -0.001 0.070 C7 C8 #11 H82 1 1 5 0 109.265 -1.284 0.021 -0.016 0.227 H82 C8 #11 C7 5 1 1 0 109.265 -1.284 0.003 -0.001 0.070 C9 C8 #11 H81 1 1 5 0 109.822 -0.727 0.029 -0.012 0.227 H81 C8 #11 C9 5 1 1 0 109.822 -0.727 0.004 0.000 0.070 C9 C8 #11 H82 1 1 5 0 110.220 -0.329 0.029 -0.005 0.227 H82 C8 #11 C9 5 1 1 0 110.220 -0.329 0.003 0.000 0.070 H81 C8 #11 H82 5 1 5 0 107.066 -1.770 0.004 -0.002 0.115 H82 C8 #11 H81 5 1 5 0 107.066 -1.770 0.003 -0.001 0.115 O2 C9 #12 C4 6 1 1 0 110.987 2.854 0.013 0.038 0.417 C4 C9 #12 O2 1 1 6 0 110.987 2.854 0.056 0.069 0.173 O2 C9 #12 C8 6 1 1 0 108.183 0.050 0.013 0.001 0.417 C8 C9 #12 O2 1 1 6 0 108.183 0.050 0.029 0.001 0.173 O2 C9 #12 H91 6 1 5 0 106.915 -1.662 0.013 -0.023 0.436 H91 C9 #12 O2 5 1 6 0 106.915 -1.662 0.002 0.000 0.013 C4 C9 #12 C8 1 1 1 0 110.852 1.244 0.056 0.036 0.206 C8 C9 #12 C4 1 1 1 0 110.852 1.244 0.029 0.018 0.206 C4 C9 #12 H91 1 1 5 0 110.755 0.206 0.056 0.007 0.227 H91 C9 #12 C4 5 1 1 0 110.755 0.206 0.002 0.000 0.070 C8 C9 #12 H91 1 1 5 0 109.023 -1.526 0.029 -0.025 0.227 H91 C9 #12 C8 5 1 1 0 109.023 -1.526 0.002 -0.001 0.070 O1 C10 #13 H101 6 1 5 0 111.746 3.169 0.000 0.001 0.436 H101 C10 #13 O1 5 1 6 0 111.746 3.169 -0.003 0.000 0.013 O1 C10 #13 H102 6 1 5 0 107.681 -0.896 0.000 0.000 0.436 H102 C10 #13 O1 5 1 6 0 107.681 -0.896 0.001 0.000 0.013 O1 C10 #13 H103 6 1 5 0 111.636 3.059 0.000 0.001 0.436 H103 C10 #13 O1 5 1 6 0 111.636 3.059 -0.001 0.000 0.013 H101 C10 #13 H102 5 1 5 0 107.607 -1.229 -0.003 0.001 0.115 H102 C10 #13 H101 5 1 5 0 107.607 -1.229 0.001 0.000 0.115 H101 C10 #13 H103 5 1 5 0 110.449 1.613 -0.003 -0.001 0.115 H103 C10 #13 H101 5 1 5 0 110.449 1.613 -0.001 0.000 0.115 H102 C10 #13 H103 5 1 5 0 107.504 -1.332 0.001 0.000 0.115 H103 C10 #13 H102 5 1 5 0 107.504 -1.332 -0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -11.3463 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 C4 #7 O1 #2 C10 19 1 6 1 0 -72.239 0.020 0.000 0.000 0.200 SI1 C4 #7 C5 #8 C6 19 1 1 1 0 176.331 0.003 0.000 0.000 0.300 SI1 C4 #7 C5 #8 H51 19 1 1 5 0 55.230 0.005 0.000 0.000 0.300 SI1 C4 #7 C5 #8 H52 19 1 1 5 0 -63.508 0.003 0.000 0.000 0.300 SI1 C4 #7 C9 #12 O2 19 1 1 6 0 -53.839 0.008 0.000 0.000 0.300 SI1 C4 #7 C9 #12 C8 19 1 1 1 0 -174.088 0.007 0.000 0.000 0.300 SI1 C4 #7 C9 #12 H91 19 1 1 5 0 64.757 0.005 0.000 0.000 0.300 O1 C4 #7 SI1 #1 C1 6 1 19 1 0 87.465 0.065 0.000 0.000 0.150 O1 C4 #7 SI1 #1 C2 6 1 19 1 0 -32.513 0.065 0.000 0.000 0.150 O1 C4 #7 SI1 #1 C3 6 1 19 1 0 -151.896 0.068 0.000 0.000 0.150 O1 C4 #7 C5 #8 C6 6 1 1 1 0 -64.875 0.958 -0.688 1.757 0.477 O1 C4 #7 C5 #8 H51 6 1 1 5 0 174.024 0.017 -0.654 1.072 0.279 O1 C4 #7 C5 #8 H52 6 1 1 5 0 55.287 0.215 -0.654 1.072 0.279 O1 C4 #7 C9 #12 O2 6 1 1 6 0 179.652 0.000 0.408 1.397 0.961 O1 C4 #7 C9 #12 C8 6 1 1 1 0 59.402 0.783 -0.688 1.757 0.477 O1 C4 #7 C9 #12 H91 6 1 1 5 0 -61.753 0.351 -0.654 1.072 0.279 O2 C9 #12 C4 #7 C5 6 1 1 1 0 63.630 0.918 -0.688 1.757 0.477 O2 C9 #12 C8 #11 C7 6 1 1 1 0 -65.762 0.986 -0.688 1.757 0.477 O2 C9 #12 C8 #11 H81 6 1 1 5 0 54.672 0.203 -0.654 1.072 0.279 O2 C9 #12 C8 #11 H82 6 1 1 5 0 172.396 0.027 -0.654 1.072 0.279 C1 SI1 #1 C2 #5 H21 1 19 1 5 0 -56.863 0.001 0.000 0.000 0.150 C1 SI1 #1 C2 #5 H22 1 19 1 5 0 -177.046 0.001 0.000 0.000 0.150 C1 SI1 #1 C2 #5 H23 1 19 1 5 0 63.108 0.001 0.000 0.000 0.150 C1 SI1 #1 C3 #6 H31 1 19 1 5 0 -57.927 0.000 0.000 0.000 0.150 C1 SI1 #1 C3 #6 H32 1 19 1 5 0 61.826 0.000 0.000 0.000 0.150 C1 SI1 #1 C3 #6 H33 1 19 1 5 0 -177.430 0.001 0.000 0.000 0.150 C1 SI1 #1 C4 #7 C5 1 19 1 1 0 -158.489 0.043 0.000 0.000 0.150 C1 SI1 #1 C4 #7 C9 1 19 1 1 0 -39.794 0.038 0.000 0.000 0.150 C2 SI1 #1 C1 #4 H11 1 19 1 5 0 -62.376 0.001 0.000 0.000 0.150 C2 SI1 #1 C1 #4 H12 1 19 1 5 0 178.203 0.000 0.000 0.000 0.150 C2 SI1 #1 C1 #4 H13 1 19 1 5 0 57.500 0.001 0.000 0.000 0.150 C2 SI1 #1 C3 #6 H31 1 19 1 5 0 65.237 0.003 0.000 0.000 0.150 C2 SI1 #1 C3 #6 H32 1 19 1 5 0 -175.011 0.003 0.000 0.000 0.150 C2 SI1 #1 C3 #6 H33 1 19 1 5 0 -54.267 0.003 0.000 0.000 0.150 C2 SI1 #1 C4 #7 C5 1 19 1 1 0 81.534 0.043 0.000 0.000 0.150 C2 SI1 #1 C4 #7 C9 1 19 1 1 0 -159.771 0.038 0.000 0.000 0.150 C3 SI1 #1 C1 #4 H11 1 19 1 5 0 60.264 0.000 0.000 0.000 0.150 C3 SI1 #1 C1 #4 H12 1 19 1 5 0 -59.157 0.000 0.000 0.000 0.150 C3 SI1 #1 C1 #4 H13 1 19 1 5 0 -179.860 0.000 0.000 0.000 0.150 C3 SI1 #1 C2 #5 H21 1 19 1 5 0 -179.558 0.000 0.000 0.000 0.150 C3 SI1 #1 C2 #5 H22 1 19 1 5 0 60.259 0.000 0.000 0.000 0.150 C3 SI1 #1 C2 #5 H23 1 19 1 5 0 -59.587 0.000 0.000 0.000 0.150 C3 SI1 #1 C4 #7 C5 1 19 1 1 0 -37.849 0.045 0.000 0.000 0.150 C3 SI1 #1 C4 #7 C9 1 19 1 1 0 80.845 0.040 0.000 0.000 0.150 C4 SI1 #1 C1 #4 H11 1 19 1 5 0 -179.590 0.000 0.000 0.000 0.150 C4 SI1 #1 C1 #4 H12 1 19 1 5 0 60.989 0.000 0.000 0.000 0.150 C4 SI1 #1 C1 #4 H13 1 19 1 5 0 -59.714 0.000 0.000 0.000 0.150 C4 SI1 #1 C2 #5 H21 1 19 1 5 0 61.515 0.000 0.000 0.000 0.150 C4 SI1 #1 C2 #5 H22 1 19 1 5 0 -58.669 0.000 0.000 0.000 0.150 C4 SI1 #1 C2 #5 H23 1 19 1 5 0 -178.514 0.000 0.000 0.000 0.150 C4 SI1 #1 C3 #6 H31 1 19 1 5 0 -177.549 0.001 0.000 0.000 0.150 C4 SI1 #1 C3 #6 H32 1 19 1 5 0 -57.797 0.000 0.000 0.000 0.150 C4 SI1 #1 C3 #6 H33 1 19 1 5 0 62.947 0.001 0.000 0.000 0.150 C4 O1 #2 C10 #13 H101 1 6 1 5 0 60.638 0.668 0.571 0.319 0.570 C4 O1 #2 C10 #13 H102 1 6 1 5 0 178.606 0.001 0.571 0.319 0.570 C4 O1 #2 C10 #13 H103 1 6 1 5 0 -63.616 0.673 0.571 0.319 0.570 C4 C5 #8 C6 #9 C7 1 1 1 1 0 -55.375 0.547 0.103 0.681 0.332 C4 C5 #8 C6 #9 H61 1 1 1 5 0 -176.887 0.000 0.639 -0.630 0.264 C4 C5 #8 C6 #9 H62 1 1 1 5 0 66.405 -0.074 0.639 -0.630 0.264 C4 C9 #12 O2 #3 H1 1 1 6 21 0 -177.013 0.002 0.000 0.270 0.237 C4 C9 #12 C8 #11 C7 1 1 1 1 0 56.144 0.553 0.103 0.681 0.332 C4 C9 #12 C8 #11 H81 1 1 1 5 0 176.578 0.000 0.639 -0.630 0.264 C4 C9 #12 C8 #11 H82 1 1 1 5 0 -65.699 -0.066 0.639 -0.630 0.264 C5 C4 #7 O1 #2 C10 1 1 6 1 0 172.287 0.041 -0.681 0.755 0.755 C5 C4 #7 C9 #12 C8 1 1 1 1 0 -56.620 0.557 0.103 0.681 0.332 C5 C4 #7 C9 #12 H91 1 1 1 5 0 -177.775 0.000 0.639 -0.630 0.264 C5 C6 #9 C7 #10 C8 1 1 1 1 0 53.409 0.531 0.103 0.681 0.332 C5 C6 #9 C7 #10 H71 1 1 1 5 0 175.167 0.001 0.639 -0.630 0.264 C5 C6 #9 C7 #10 H72 1 1 1 5 0 -68.300 -0.094 0.639 -0.630 0.264 C6 C5 #8 C4 #7 C9 1 1 1 1 0 56.483 0.556 0.103 0.681 0.332 C6 C7 #10 C8 #11 C9 1 1 1 1 0 -54.062 0.536 0.103 0.681 0.332 C6 C7 #10 C8 #11 H81 1 1 1 5 0 -175.336 0.001 0.639 -0.630 0.264 C6 C7 #10 C8 #11 H82 1 1 1 5 0 68.326 -0.094 0.639 -0.630 0.264 C7 C6 #9 C5 #8 H51 1 1 1 5 0 67.317 -0.084 0.639 -0.630 0.264 C7 C6 #9 C5 #8 H52 1 1 1 5 0 -176.752 0.000 0.639 -0.630 0.264 C7 C8 #11 C9 #12 H91 1 1 1 5 0 178.314 0.000 0.639 -0.630 0.264 C8 C7 #10 C6 #9 H61 1 1 1 5 0 174.893 0.001 0.639 -0.630 0.264 C8 C7 #10 C6 #9 H62 1 1 1 5 0 -68.588 -0.097 0.639 -0.630 0.264 C8 C9 #12 O2 #3 H1 1 1 6 21 0 -55.190 0.186 0.000 0.270 0.237 C9 C4 #7 O1 #2 C10 1 1 6 1 0 53.722 -0.031 -0.681 0.755 0.755 C9 C4 #7 C5 #8 H51 1 1 1 5 0 -64.618 -0.054 0.639 -0.630 0.264 C9 C4 #7 C5 #8 H52 1 1 1 5 0 176.644 0.000 0.639 -0.630 0.264 C9 C8 #11 C7 #10 H71 1 1 1 5 0 -175.842 0.001 0.639 -0.630 0.264 C9 C8 #11 C7 #10 H72 1 1 1 5 0 67.486 -0.086 0.639 -0.630 0.264 H1 O2 #3 C9 #12 H91 21 6 1 5 0 62.099 0.223 0.596 -0.276 0.346 H51 C5 #8 C6 #9 H61 5 1 1 5 0 -54.195 -0.679 0.284 -1.386 0.314 H51 C5 #8 C6 #9 H62 5 1 1 5 0 -170.903 -0.015 0.284 -1.386 0.314 H52 C5 #8 C6 #9 H61 5 1 1 5 0 61.736 -0.865 0.284 -1.386 0.314 H52 C5 #8 C6 #9 H62 5 1 1 5 0 -54.972 -0.700 0.284 -1.386 0.314 H61 C6 #9 C7 #10 H71 5 1 1 5 0 -63.349 -0.899 0.284 -1.386 0.314 H61 C6 #9 C7 #10 H72 5 1 1 5 0 53.183 -0.651 0.284 -1.386 0.314 H62 C6 #9 C7 #10 H71 5 1 1 5 0 53.170 -0.651 0.284 -1.386 0.314 H62 C6 #9 C7 #10 H72 5 1 1 5 0 169.703 -0.020 0.284 -1.386 0.314 H71 C7 #10 C8 #11 H81 5 1 1 5 0 62.884 -0.890 0.284 -1.386 0.314 H71 C7 #10 C8 #11 H82 5 1 1 5 0 -53.454 -0.659 0.284 -1.386 0.314 H72 C7 #10 C8 #11 H81 5 1 1 5 0 -53.788 -0.668 0.284 -1.386 0.314 H72 C7 #10 C8 #11 H82 5 1 1 5 0 -170.126 -0.018 0.284 -1.386 0.314 H81 C8 #11 C9 #12 H91 5 1 1 5 0 -61.252 -0.855 0.284 -1.386 0.314 H82 C8 #11 C9 #12 H91 5 1 1 5 0 56.472 -0.740 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 1.0578 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 36.307 14.080 46.392 -32.311 19.980 2.246 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 SI1 #1 3.239 1.781 3.088 -1.307 -16.581 4.400 0.090 O2 #3 O1 #2 3.763 -0.069 0.037 -0.106 24.871 3.558 0.076 C1 #4 O1 #2 3.905 -0.065 0.043 -0.108 2.838 3.771 0.068 C1 #4 O2 #3 3.594 -0.061 0.125 -0.186 4.989 3.771 0.068 C2 #5 O1 #2 3.327 0.013 0.321 -0.307 3.325 3.771 0.068 C3 #6 O2 #3 3.410 -0.023 0.239 -0.262 5.254 3.771 0.068 C5 #8 O2 #3 2.981 0.493 1.117 -0.624 0.000 3.771 0.068 C5 #8 C1 #4 4.500 -0.045 0.012 -0.056 0.000 3.938 0.068 C5 #8 C2 #5 3.774 -0.063 0.116 -0.179 0.000 3.938 0.068 C5 #8 C3 #6 3.361 0.093 0.472 -0.380 0.000 3.938 0.068 C6 #9 SI1 #1 4.387 -0.105 0.144 -0.249 0.000 4.490 0.107 C6 #9 O1 #2 2.920 0.677 1.390 -0.713 0.000 3.771 0.068 C6 #9 O2 #3 3.547 -0.056 0.147 -0.203 0.000 3.771 0.068 C7 #10 SI1 #1 4.898 -0.086 0.035 -0.121 0.000 4.490 0.107 C7 #10 O1 #2 3.537 -0.054 0.152 -0.206 0.000 3.771 0.068 C7 #10 O2 #3 2.967 0.531 1.174 -0.643 0.000 3.771 0.068 C7 #10 C4 #7 2.990 0.895 1.702 -0.807 0.000 3.938 0.068 C8 #11 SI1 #1 4.433 -0.107 0.126 -0.232 0.000 4.490 0.107 C8 #11 O1 #2 3.016 0.405 0.985 -0.579 0.000 3.771 0.068 C8 #11 C5 #8 2.960 1.024 1.884 -0.860 0.000 3.938 0.068 C9 #12 C1 #4 3.447 0.029 0.352 -0.323 -1.605 3.938 0.068 C9 #12 C2 #5 4.528 -0.043 0.011 -0.054 -1.226 3.938 0.068 C9 #12 C3 #6 3.897 -0.068 0.077 -0.145 -1.422 3.938 0.068 C9 #12 C6 #9 2.972 0.973 1.812 -0.839 0.000 3.938 0.068 C10 #13 SI1 #1 3.500 0.967 2.042 -1.075 6.325 4.490 0.107 C10 #13 O2 #3 4.331 -0.044 0.011 -0.055 -14.433 3.771 0.068 C10 #13 C1 #4 3.772 -0.063 0.117 -0.180 -1.958 3.938 0.068 C10 #13 C2 #5 3.800 -0.065 0.106 -0.171 -1.944 3.938 0.068 C10 #13 C5 #8 3.729 -0.059 0.135 -0.193 0.000 3.938 0.068 C10 #13 C6 #9 4.179 -0.060 0.031 -0.092 0.000 3.938 0.068 C10 #13 C7 #10 4.473 -0.046 0.013 -0.059 0.000 3.938 0.068 C10 #13 C8 #11 3.525 -0.010 0.269 -0.279 0.000 3.938 0.068 C10 #13 C9 #12 2.993 0.881 1.682 -0.801 6.416 3.938 0.068 H1 #14 SI1 #1 4.128 -0.038 0.013 -0.052 10.237 3.725 0.051 H1 #14 C4 #7 3.304 -0.033 0.030 -0.062 5.925 3.276 0.033 H1 #14 C7 #10 3.211 -0.033 0.043 -0.075 0.000 3.276 0.033 H1 #14 C8 #11 2.512 0.381 0.751 -0.370 0.000 3.276 0.033 H11 #15 C2 #5 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028 H11 #15 C3 #6 3.286 -0.014 0.088 -0.102 0.000 3.599 0.028 H12 #16 O2 #3 3.005 -0.012 0.125 -0.137 0.000 3.325 0.035 H12 #16 C3 #6 3.286 -0.014 0.088 -0.102 0.000 3.599 0.028 H12 #16 C4 #7 3.412 -0.024 0.055 -0.080 0.000 3.599 0.028 H12 #16 C9 #12 3.138 0.015 0.152 -0.137 0.000 3.599 0.028 H13 #17 C2 #5 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028 H13 #17 C4 #7 3.411 -0.024 0.055 -0.080 0.000 3.599 0.028 H13 #17 C9 #12 3.621 -0.028 0.026 -0.054 0.000 3.599 0.028 H13 #17 C10 #13 3.182 0.004 0.129 -0.125 0.000 3.599 0.028 H21 #18 O1 #2 3.064 -0.022 0.098 -0.120 0.000 3.325 0.035 H21 #18 C1 #4 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028 H21 #18 C4 #7 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028 H21 #18 C10 #13 3.211 -0.002 0.116 -0.118 0.000 3.599 0.028 H21 #18 H13 #17 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022 H22 #19 O1 #2 3.419 -0.034 0.025 -0.059 0.000 3.325 0.035 H22 #19 C3 #6 3.292 -0.015 0.086 -0.100 0.000 3.599 0.028 H22 #19 C4 #7 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028 H22 #19 C5 #8 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H23 #20 C1 #4 3.334 -0.019 0.073 -0.092 0.000 3.599 0.028 H23 #20 C3 #6 3.284 -0.014 0.088 -0.102 0.000 3.599 0.028 H31 #21 C1 #4 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028 H31 #21 C2 #5 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H31 #21 H11 #15 3.099 -0.020 0.012 -0.033 0.000 2.970 0.022 H32 #22 O2 #3 2.766 0.097 0.330 -0.233 0.000 3.325 0.035 H32 #22 C1 #4 3.313 -0.017 0.079 -0.096 0.000 3.599 0.028 H32 #22 C4 #7 3.410 -0.024 0.056 -0.080 0.000 3.599 0.028 H32 #22 C5 #8 3.508 -0.028 0.039 -0.066 0.000 3.599 0.028 H32 #22 C9 #12 3.620 -0.028 0.026 -0.054 0.000 3.599 0.028 H32 #22 H12 #16 3.148 -0.019 0.010 -0.029 0.000 2.970 0.022 H33 #23 C2 #5 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028 H33 #23 C4 #7 3.453 -0.026 0.047 -0.074 0.000 3.599 0.028 H33 #23 C5 #8 3.082 0.034 0.188 -0.154 0.000 3.599 0.028 H33 #23 H22 #19 3.087 -0.020 0.013 -0.034 0.000 2.970 0.022 H51 #24 SI1 #1 3.053 0.983 1.584 -0.601 0.000 4.290 0.033 H51 #24 O1 #2 3.360 -0.035 0.031 -0.066 0.000 3.325 0.035 H51 #24 O2 #3 2.703 0.156 0.427 -0.271 0.000 3.325 0.035 H51 #24 C3 #6 2.823 0.230 0.502 -0.271 0.000 3.599 0.028 H51 #24 C7 #10 2.817 0.238 0.514 -0.275 0.000 3.599 0.028 H51 #24 C8 #11 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H51 #24 C9 #12 2.830 0.222 0.489 -0.267 0.000 3.599 0.028 H51 #24 H32 #22 2.775 -0.016 0.051 -0.067 0.000 2.970 0.022 H51 #24 H33 #23 2.458 0.067 0.214 -0.148 0.000 2.970 0.022 H52 #25 SI1 #1 3.122 0.757 1.277 -0.521 0.000 4.290 0.033 H52 #25 O1 #2 2.591 0.320 0.676 -0.356 0.000 3.325 0.035 H52 #25 C2 #5 3.369 -0.022 0.064 -0.086 0.000 3.599 0.028 H52 #25 C3 #6 3.536 -0.028 0.035 -0.063 0.000 3.599 0.028 H52 #25 C7 #10 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H52 #25 C9 #12 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028 H52 #25 H22 #19 2.786 -0.017 0.048 -0.066 0.000 2.970 0.022 H52 #25 H33 #23 3.035 -0.021 0.016 -0.037 0.000 2.970 0.022 H61 #26 C4 #7 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028 H61 #26 C8 #11 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H61 #26 H51 #24 2.433 0.083 0.240 -0.158 0.000 2.970 0.022 H61 #26 H52 #25 2.478 0.055 0.195 -0.140 0.000 2.970 0.022 H62 #27 O1 #2 2.630 0.254 0.577 -0.323 0.000 3.325 0.035 H62 #27 C4 #7 2.850 0.198 0.454 -0.255 0.000 3.599 0.028 H62 #27 C8 #11 2.844 0.205 0.464 -0.259 0.000 3.599 0.028 H62 #27 C9 #12 3.416 -0.025 0.054 -0.079 0.000 3.599 0.028 H62 #27 C10 #13 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028 H62 #27 H51 #24 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H62 #27 H52 #25 2.441 0.077 0.231 -0.154 0.000 2.970 0.022 H71 #28 C5 #8 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H71 #28 C9 #12 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H71 #28 H61 #26 2.505 0.042 0.172 -0.131 0.000 2.970 0.022 H71 #28 H62 #27 2.440 0.078 0.232 -0.155 0.000 2.970 0.022 H72 #29 O2 #3 2.704 0.156 0.426 -0.270 0.000 3.325 0.035 H72 #29 C4 #7 3.439 -0.026 0.050 -0.076 0.000 3.599 0.028 H72 #29 C5 #8 2.838 0.212 0.474 -0.262 0.000 3.599 0.028 H72 #29 C9 #12 2.843 0.206 0.466 -0.259 0.000 3.599 0.028 H72 #29 H1 #14 2.852 -0.021 0.016 -0.037 0.000 2.792 0.021 H72 #29 H51 #24 2.681 -0.007 0.077 -0.084 0.000 2.970 0.022 H72 #29 H61 #26 2.437 0.080 0.236 -0.156 0.000 2.970 0.022 H72 #29 H62 #27 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H81 #30 O2 #3 2.615 0.279 0.614 -0.336 0.000 3.325 0.035 H81 #30 C4 #7 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H81 #30 C6 #9 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H81 #30 H1 #14 2.290 0.079 0.232 -0.153 0.000 2.792 0.021 H81 #30 H71 #28 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H81 #30 H72 #29 2.431 0.084 0.242 -0.158 0.000 2.970 0.022 H82 #31 O1 #2 2.739 0.120 0.369 -0.249 0.000 3.325 0.035 H82 #31 O2 #3 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035 H82 #31 C4 #7 2.840 0.209 0.470 -0.261 0.000 3.599 0.028 H82 #31 C5 #8 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028 H82 #31 C6 #9 2.839 0.211 0.472 -0.262 0.000 3.599 0.028 H82 #31 C10 #13 3.009 0.068 0.248 -0.180 0.000 3.599 0.028 H82 #31 H62 #27 2.712 -0.011 0.067 -0.078 0.000 2.970 0.022 H82 #31 H71 #28 2.441 0.077 0.231 -0.154 0.000 2.970 0.022 H82 #31 H72 #29 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H91 #32 SI1 #1 3.232 0.489 0.907 -0.417 0.000 4.290 0.033 H91 #32 O1 #2 2.813 0.063 0.272 -0.209 0.000 3.325 0.035 H91 #32 C1 #4 3.052 0.047 0.211 -0.164 0.000 3.599 0.028 H91 #32 C5 #8 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028 H91 #32 C7 #10 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H91 #32 C10 #13 2.738 0.361 0.691 -0.330 0.000 3.599 0.028 H91 #32 H1 #14 2.286 0.081 0.236 -0.155 0.000 2.792 0.021 H91 #32 H12 #16 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022 H91 #32 H13 #17 2.998 -0.021 0.019 -0.041 0.000 2.970 0.022 H91 #32 H81 #30 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H91 #32 H82 #31 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H101 #33 SI1 #1 3.081 0.887 1.454 -0.567 0.000 4.290 0.033 H101 #33 C1 #4 3.027 0.059 0.232 -0.173 0.000 3.599 0.028 H101 #33 C2 #5 3.267 -0.011 0.094 -0.105 0.000 3.599 0.028 H101 #33 C4 #7 2.766 0.312 0.621 -0.309 0.000 3.599 0.028 H101 #33 C9 #12 3.361 -0.021 0.066 -0.088 0.000 3.599 0.028 H101 #33 H13 #17 2.290 0.230 0.462 -0.233 0.000 2.970 0.022 H101 #33 H21 #18 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H101 #33 H91 #32 2.929 -0.021 0.026 -0.047 0.000 2.970 0.022 H102 #34 SI1 #1 4.397 -0.032 0.024 -0.057 0.000 4.290 0.033 H102 #34 C4 #7 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028 H103 #35 SI1 #1 4.042 -0.028 0.071 -0.098 0.000 4.290 0.033 H103 #35 C4 #7 2.787 0.280 0.575 -0.295 0.000 3.599 0.028 H103 #35 C8 #11 3.020 0.063 0.238 -0.176 0.000 3.599 0.028 H103 #35 C9 #12 2.711 0.414 0.766 -0.352 0.000 3.599 0.028 H103 #35 H82 #31 2.414 0.096 0.262 -0.166 0.000 2.970 0.022 H103 #35 H91 #32 2.232 0.326 0.600 -0.274 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FURO(2,3-C)PYRIDINIUM 3-HYDROXYPYRIDINE-4-NITROLATE 981051408 New Structure Name/Conformational Index: CUDPAS RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB O7 #7 OC=C C8 #8 C=N N9 #9 N=C O10 #10 OM2 N11 #11 NO2 O12 #12 O2N O13 #13 O2N H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HOCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 O7 #7 6 C8 #8 3 N9 #9 9 O10 #10 35 N11 #11 45 O12 #12 32 O13 #13 32 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 29 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000 N9 #9 0.000 O10 #10 -1.000 N11 #11 0.000 O12 #12 0.000 O13 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C2 #2 0.160 C3 #3 -0.150 C4 #4 0.086 C5 #5 0.083 C6 #6 0.160 O7 #7 -0.532 C8 #8 0.529 N9 #9 -0.800 O10 #10 -0.650 N11 #11 0.875 O12 #12 -0.520 O13 #13 -0.520 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 122.63661 Bond Stretching 1.40905 Angle Bending 11.65449 Out-of-Plane Bending 0.38152 Stretch-Bend 1.11066 Bond Torsion Rotatable Bonds 13.79975 Ring Bonds 0.15467 Total Torsion 13.95442 Nonbonded vdW Repulsion 44.89803 vdW Attraction -21.82419 Net vdW 23.07384 Electrostatic 71.05263 RMS gradient = 3.14E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 38 37 0 1.351 1.333 0.018 0.126 5.737 N1 #1 C6 #6 38 37 0 1.355 1.333 0.022 0.195 5.737 C2 #2 C3 #3 37 37 0 1.382 1.374 0.008 0.028 5.573 C2 #2 H1 #14 37 5 0 1.086 1.084 0.002 0.001 5.306 C3 #3 C4 #4 37 37 0 1.398 1.374 0.024 0.221 5.573 C3 #3 H2 #15 37 5 0 1.086 1.084 0.002 0.002 5.306 C4 #4 C5 #5 37 37 0 1.394 1.374 0.020 0.154 5.573 C4 #4 C8 #8 37 3 1 1.468 1.457 0.011 0.041 4.488 C5 #5 C6 #6 37 37 0 1.388 1.374 0.014 0.079 5.573 C5 #5 O7 #7 37 6 0 1.366 1.376 -0.010 0.045 5.614 C6 #6 H3 #16 37 5 0 1.086 1.084 0.002 0.002 5.306 O7 #7 H4 #17 6 29 0 0.979 0.973 0.006 0.021 7.839 C8 #8 N9 #9 3 9 0 1.301 1.290 0.011 0.079 10.077 C8 #8 N11 #11 3 45 0 1.467 1.440 0.027 0.223 4.531 N9 #9 O10 #10 9 35 0 1.370 1.366 0.004 0.005 5.095 N11 #11 O12 #12 45 32 0 1.243 1.233 0.010 0.067 9.420 N11 #11 O13 #13 45 32 0 1.246 1.233 0.013 0.120 9.420 TOTAL BOND STRAIN ENERGY = 1.4090 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 116.284 115.406 0.878 0.018 1.085 N1 C2 #2 C3 38 37 37 0 123.764 126.139 -2.375 0.075 0.596 N1 C2 #2 H1 38 37 5 0 115.522 115.588 -0.066 0.000 0.693 C3 C2 #2 H1 37 37 5 0 120.713 120.571 0.142 0.000 0.563 C2 C3 #3 C4 37 37 37 0 118.505 119.977 -1.472 0.032 0.669 C2 C3 #3 H2 37 37 5 0 120.879 120.571 0.308 0.001 0.563 C4 C3 #3 H2 37 37 5 0 120.610 120.571 0.039 0.000 0.563 C3 C4 #4 C5 37 37 37 0 119.402 119.977 -0.575 0.005 0.669 C3 C4 #4 C8 37 37 3 1 117.746 114.475 3.271 0.183 0.798 C5 C4 #4 C8 37 37 3 1 122.827 114.475 8.352 1.149 0.798 C4 C5 #5 C6 37 37 37 0 117.437 119.977 -2.540 0.096 0.669 C4 C5 #5 O7 37 37 6 0 125.599 116.495 9.104 1.647 0.968 C6 C5 #5 O7 37 37 6 0 116.956 116.495 0.461 0.004 0.968 N1 C6 #6 C5 38 37 37 0 124.578 126.139 -1.561 0.032 0.596 N1 C6 #6 H3 38 37 5 0 115.044 115.588 -0.544 0.005 0.693 C5 C6 #6 H3 37 37 5 0 120.376 120.571 -0.195 0.000 0.563 C5 O7 #7 H4 37 6 29 0 110.922 105.409 5.513 0.465 0.726 C4 C8 #8 N9 37 3 9 1 133.443 119.569 13.874 3.800 0.997 C4 C8 #8 N11 37 3 45 1 116.642 110.268 6.374 0.953 1.120 N9 C8 #8 N11 9 3 45 0 109.914 102.140 7.774 1.876 1.497 C8 N9 #9 O10 3 9 35 0 115.630 109.907 5.723 1.041 1.511 C8 N11 #11 O12 3 45 32 0 117.425 115.589 1.836 0.098 1.343 C8 N11 #11 O13 3 45 32 0 116.344 115.589 0.755 0.017 1.343 O12 N11 #11 O13 32 45 32 0 125.850 128.036 -2.186 0.156 1.467 TOTAL ANGLE STRAIN ENERGY = 11.6545 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 116.284 0.878 0.018 -0.013 -0.342 C6 N1 #1 C2 37 38 37 0 116.284 0.878 0.022 -0.017 -0.342 N1 C2 #2 C3 38 37 37 0 123.764 -2.375 0.018 0.049 -0.466 C3 C2 #2 N1 37 37 38 0 123.764 -2.375 0.008 0.021 -0.424 N1 C2 #2 H1 38 37 5 0 115.522 -0.066 0.018 -0.001 0.389 H1 C2 #2 N1 5 37 38 0 115.522 -0.066 0.002 0.000 0.267 C3 C2 #2 H1 37 37 5 0 120.713 0.142 0.008 0.001 0.250 H1 C2 #2 C3 5 37 37 0 120.713 0.142 0.002 0.000 0.279 C2 C3 #3 C4 37 37 37 0 118.505 -1.472 0.008 0.013 -0.411 C4 C3 #3 C2 37 37 37 0 118.505 -1.472 0.024 0.037 -0.411 C2 C3 #3 H2 37 37 5 0 120.879 0.308 0.008 0.002 0.250 H2 C3 #3 C2 5 37 37 0 120.879 0.308 0.002 0.001 0.279 C4 C3 #3 H2 37 37 5 0 120.610 0.039 0.024 0.001 0.250 H2 C3 #3 C4 5 37 37 0 120.610 0.039 0.002 0.000 0.279 C3 C4 #4 C5 37 37 37 0 119.402 -0.575 0.024 0.014 -0.411 C5 C4 #4 C3 37 37 37 0 119.402 -0.575 0.020 0.012 -0.411 C3 C4 #4 C8 37 37 3 1 117.746 3.271 0.024 0.043 0.217 C8 C4 #4 C3 3 37 37 1 117.746 3.271 0.011 0.017 0.179 C5 C4 #4 C8 37 37 3 1 122.827 8.352 0.020 0.091 0.217 C8 C4 #4 C5 3 37 37 1 122.827 8.352 0.011 0.043 0.179 C4 C5 #5 C6 37 37 37 0 117.437 -2.540 0.020 0.052 -0.411 C6 C5 #5 C4 37 37 37 0 117.437 -2.540 0.014 0.037 -0.411 C4 C5 #5 O7 37 37 6 0 125.599 9.104 0.020 0.155 0.339 O7 C5 #5 C4 6 37 37 0 125.599 9.104 -0.010 -0.198 0.830 C6 C5 #5 O7 37 37 6 0 116.956 0.461 0.014 0.006 0.339 O7 C5 #5 C6 6 37 37 0 116.956 0.461 -0.010 -0.010 0.830 N1 C6 #6 C5 38 37 37 0 124.578 -1.561 0.022 0.041 -0.466 C5 C6 #6 N1 37 37 38 0 124.578 -1.561 0.014 0.024 -0.424 N1 C6 #6 H3 38 37 5 0 115.044 -0.544 0.022 -0.012 0.389 H3 C6 #6 N1 5 37 38 0 115.044 -0.544 0.002 -0.001 0.267 C5 C6 #6 H3 37 37 5 0 120.376 -0.195 0.014 -0.002 0.250 H3 C6 #6 C5 5 37 37 0 120.376 -0.195 0.002 0.000 0.279 C5 O7 #7 H4 37 6 29 0 110.922 5.513 -0.010 -0.035 0.241 H4 O7 #7 C5 29 6 37 0 110.922 5.513 0.006 0.011 0.130 C4 C8 #8 N9 37 3 9 2 133.443 13.874 0.011 0.120 0.300 N9 C8 #8 C4 9 3 37 2 133.443 13.874 0.011 0.111 0.300 C4 C8 #8 N11 37 3 45 1 116.642 6.374 0.011 0.055 0.300 N11 C8 #8 C4 45 3 37 1 116.642 6.374 0.027 0.129 0.300 N9 C8 #8 N11 9 3 45 0 109.914 7.774 0.011 0.062 0.300 N11 C8 #8 N9 45 3 9 0 109.914 7.774 0.027 0.157 0.300 C8 N9 #9 O10 3 9 35 0 115.630 5.723 0.011 0.046 0.300 O10 N9 #9 C8 35 9 3 0 115.630 5.723 0.004 0.015 0.300 C8 N11 #11 O12 3 45 32 0 117.425 1.836 0.027 0.037 0.300 O12 N11 #11 C8 32 45 3 0 117.425 1.836 0.010 0.014 0.300 C8 N11 #11 O13 3 45 32 0 116.344 0.755 0.027 0.015 0.300 O13 N11 #11 C8 32 45 3 0 116.344 0.755 0.013 0.008 0.300 O12 N11 #11 O13 32 45 32 0 125.850 -2.186 0.010 -0.017 0.300 O13 N11 #11 O12 32 45 32 0 125.850 -2.186 0.013 -0.022 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1107 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 C3 H1 #14 38 37 37 5 -0.095 0.000 0.046 N1 C2 H1 C3 #3 38 37 5 37 0.087 0.000 0.046 C3 C2 H1 N1 #1 37 37 5 38 -0.092 0.000 0.046 C2 C3 C4 H2 #15 37 37 37 5 0.767 0.000 0.015 C2 C3 H2 C4 #4 37 37 5 37 -0.786 0.000 0.015 C4 C3 H2 C2 #2 37 37 5 37 0.784 0.000 0.015 C3 C4 C5 C8 #8 37 37 37 3 -1.553 0.001 0.027 C3 C4 C8 C5 #5 37 37 3 37 1.528 0.001 0.027 C5 C4 C8 C3 #3 37 37 3 37 -1.610 0.002 0.027 C4 C5 C6 O7 #7 37 37 37 6 0.828 0.001 0.048 C4 C5 O7 C6 #6 37 37 6 37 -0.904 0.001 0.048 C6 C5 O7 C4 #4 37 37 6 37 0.825 0.001 0.048 N1 C6 C5 H3 #16 38 37 37 5 -0.379 0.000 0.046 N1 C6 H3 C5 #5 38 37 5 37 0.345 0.000 0.046 C5 C6 H3 N1 #1 37 37 5 38 -0.362 0.000 0.046 C4 C8 N9 N11 #11 37 3 9 45 0.294 0.000 0.130 C4 C8 N11 N9 #9 37 3 45 9 -0.239 0.000 0.130 N9 C8 N11 C4 #4 9 3 45 37 0.227 0.000 0.130 C8 N11 O12 O13 #13 3 45 32 32 5.974 0.117 0.150 C8 N11 O13 O12 #12 3 45 32 32 -5.917 0.115 0.150 O12 N11 O13 C8 #8 32 45 32 3 6.544 0.141 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3815 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 C4 38 37 37 37 0 -0.820 0.001 0.000 7.000 0.000 N1 C2 #2 C3 #3 H2 38 37 37 5 0 -179.926 0.000 0.000 7.000 0.000 N1 C6 #6 C5 #5 C4 38 37 37 37 0 -0.498 0.001 0.000 7.000 0.000 N1 C6 #6 C5 #5 O7 38 37 37 6 0 178.573 0.004 0.000 7.000 0.000 C2 N1 #1 C6 #6 C5 37 38 37 37 0 -1.041 0.002 0.000 7.000 0.000 C2 N1 #1 C6 #6 H3 37 38 37 5 0 178.541 0.005 0.000 7.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.822 0.001 0.000 7.000 0.000 C2 C3 #3 C4 #4 C8 37 37 37 3 0 177.424 0.014 0.000 7.000 0.000 C3 C2 #2 N1 #1 C6 37 37 38 37 0 1.715 0.006 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 1.424 0.004 0.000 7.000 0.000 C3 C4 #4 C5 #5 O7 37 37 37 6 0 -177.557 0.013 0.000 7.000 0.000 C3 C4 #4 C8 #8 N9 37 37 3 9 1 53.790 1.628 0.000 2.500 0.000 C3 C4 #4 C8 #8 N11 37 37 3 45 1 -125.881 1.641 0.000 2.500 0.000 C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.290 0.001 0.000 7.000 0.000 C4 C5 #5 C6 #6 H3 37 37 37 5 0 179.942 0.000 0.000 7.000 0.000 C4 C5 #5 O7 #7 H4 37 37 6 29 0 9.751 0.080 0.000 2.801 0.000 C4 C8 #8 N9 #9 O10 37 3 9 35 0 3.157 0.049 0.000 16.000 0.000 C4 C8 #8 N11 #11 O12 37 3 45 32 2 83.021 1.773 0.000 1.800 0.000 C4 C8 #8 N11 #11 O13 37 3 45 32 2 -90.309 1.800 0.000 1.800 0.000 C5 C4 #4 C3 #3 H2 37 37 37 5 0 178.286 0.006 0.000 7.000 0.000 C5 C4 #4 C8 #8 N9 37 37 3 9 1 -128.029 1.551 0.000 2.500 0.000 C5 C4 #4 C8 #8 N11 37 37 3 45 1 52.300 1.565 0.000 2.500 0.000 C6 N1 #1 C2 #2 H1 37 38 37 5 0 -178.389 0.006 0.000 7.000 0.000 C6 C5 #5 C4 #4 C8 37 37 37 3 0 -176.729 0.023 0.000 7.000 0.000 C6 C5 #5 O7 #7 H4 37 37 6 29 0 -169.234 0.098 0.000 2.801 0.000 O7 C5 #5 C4 #4 C8 6 37 37 3 0 4.290 0.039 0.000 7.000 0.000 O7 C5 #5 C6 #6 H3 6 37 37 5 0 -0.987 0.002 0.000 7.000 0.000 C8 C4 #4 C3 #3 H2 3 37 37 5 0 -3.468 0.026 0.000 7.000 0.000 N9 C8 #8 N11 #11 O12 9 3 45 32 0 -96.724 1.775 0.000 1.800 0.000 N9 C8 #8 N11 #11 O13 9 3 45 32 0 89.945 1.800 0.000 1.800 0.000 O10 N9 #9 C8 #8 N11 35 9 3 45 0 -177.156 0.039 0.000 16.000 0.000 H1 C2 #2 C3 #3 H2 5 37 37 5 0 0.184 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 13.9544 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 107.926 23.074 44.898 -21.824 71.053 13.800 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.802 2.261 3.553 -1.291 -4.666 3.995 0.065 C5 #5 C2 #2 2.742 4.745 6.833 -2.089 1.177 4.193 0.068 C6 #6 C3 #3 2.720 5.112 7.309 -2.197 -2.158 4.193 0.068 O7 #7 N1 #1 3.626 -0.073 0.080 -0.153 22.366 3.652 0.073 O7 #7 C2 #2 4.102 -0.059 0.037 -0.096 -6.814 3.936 0.063 O7 #7 C3 #3 3.699 -0.051 0.137 -0.188 5.306 3.936 0.063 C8 #8 N1 #1 4.269 -0.053 0.019 -0.072 -25.210 3.869 0.068 C8 #8 C2 #2 3.719 -0.028 0.223 -0.251 5.590 4.095 0.067 C8 #8 C6 #6 3.753 -0.037 0.200 -0.236 5.541 4.095 0.067 C8 #8 O7 #7 2.989 0.527 1.163 -0.636 -23.078 3.799 0.067 N9 #9 C2 #2 4.524 -0.047 0.014 -0.061 -9.292 4.015 0.066 N9 #9 C3 #3 3.182 0.463 1.063 -0.600 9.247 4.015 0.066 N9 #9 C5 #5 3.654 -0.030 0.216 -0.245 -4.438 4.015 0.066 N9 #9 O7 #7 4.053 -0.057 0.021 -0.077 34.481 3.682 0.073 O10 #10 C2 #2 4.339 -0.070 0.055 -0.125 -7.868 4.251 0.072 O10 #10 C3 #3 3.121 1.462 2.520 -1.058 10.210 4.251 0.072 O10 #10 C4 #4 2.908 3.224 4.882 -1.658 -4.717 4.251 0.072 O10 #10 C5 #5 4.039 -0.063 0.137 -0.200 -4.354 4.251 0.072 N11 #11 C2 #2 4.733 -0.044 0.011 -0.055 9.719 4.115 0.069 N11 #11 C3 #3 3.587 0.039 0.378 -0.339 -8.989 4.115 0.069 N11 #11 C5 #5 3.085 1.083 1.977 -0.894 5.735 4.115 0.069 N11 #11 C6 #6 4.377 -0.061 0.031 -0.092 10.501 4.115 0.069 N11 #11 O7 #7 3.101 0.326 0.866 -0.539 -49.110 3.827 0.069 N11 #11 O10 #10 3.543 0.121 0.546 -0.425 -39.423 4.178 0.073 O12 #12 C3 #3 3.912 -0.064 0.074 -0.138 6.538 3.955 0.064 O12 #12 C4 #4 3.141 0.433 1.007 -0.574 -3.498 3.955 0.064 O12 #12 C5 #5 3.816 -0.061 0.101 -0.163 -3.685 3.955 0.064 O12 #12 O7 #7 4.002 -0.056 0.018 -0.075 22.691 3.590 0.076 O12 #12 N9 #9 3.032 0.293 0.837 -0.544 33.621 3.709 0.073 O12 #12 O10 #10 4.281 -0.059 0.030 -0.089 25.914 4.030 0.066 O13 #13 C3 #3 4.480 -0.044 0.013 -0.057 5.718 3.955 0.064 O13 #13 C4 #4 3.188 0.336 0.858 -0.522 -3.448 3.955 0.064 O13 #13 C5 #5 3.324 0.138 0.537 -0.399 -4.223 3.955 0.064 O13 #13 O7 #7 2.799 0.685 1.449 -0.764 32.272 3.590 0.076 O13 #13 N9 #9 2.968 0.435 1.059 -0.624 34.334 3.709 0.073 O13 #13 O10 #10 4.194 -0.063 0.040 -0.102 26.450 4.030 0.066 H1 #14 C4 #4 3.385 -0.002 0.101 -0.103 0.938 3.793 0.025 H1 #14 C5 #5 3.827 -0.024 0.022 -0.046 1.060 3.793 0.025 H1 #14 C6 #6 3.266 0.025 0.155 -0.130 1.803 3.793 0.025 H2 #15 N1 #1 3.386 -0.032 0.041 -0.072 -6.741 3.450 0.032 H2 #15 C5 #5 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025 H2 #15 C6 #6 3.806 -0.025 0.023 -0.048 2.067 3.793 0.025 H2 #15 C8 #8 2.661 0.578 0.989 -0.412 7.287 3.633 0.027 H2 #15 N9 #9 3.008 0.030 0.193 -0.164 -13.031 3.489 0.031 H2 #15 O10 #10 2.794 0.637 1.050 -0.413 -11.386 3.879 0.025 H2 #15 N11 #11 3.836 -0.026 0.016 -0.041 11.216 3.667 0.028 H2 #15 H1 #14 2.495 0.047 0.181 -0.134 2.202 2.970 0.022 H3 #16 C2 #2 3.262 0.026 0.157 -0.131 1.805 3.793 0.025 H3 #16 C3 #3 3.805 -0.025 0.024 -0.048 -1.938 3.793 0.025 H3 #16 C4 #4 3.374 0.000 0.105 -0.105 0.941 3.793 0.025 H3 #16 O7 #7 2.572 0.358 0.731 -0.373 -7.587 3.325 0.035 H4 #17 C4 #4 2.542 0.514 0.928 -0.414 3.727 3.403 0.031 H4 #17 C6 #6 3.176 -0.024 0.075 -0.098 5.558 3.403 0.031 H4 #17 C8 #8 2.562 0.312 0.650 -0.337 30.249 3.299 0.033 H4 #17 N11 #11 2.541 0.400 0.781 -0.382 50.460 3.321 0.034 H4 #17 O13 #13 2.025 0.084 0.229 -0.144 -37.440 2.494 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,3-DIMETHYL-4-PHENYL-CDELTA-1--TRIAZOLINE-5-THIONE 981051408 New Structure Name/Conformational Index: CUDPOG RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C N1 #2 NC=S N3 #3 N=N N4 #4 N=N C2 #5 C=SN C5 #6 CR C6 #7 CR C7 #8 CR C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB C12 #13 CB C13 #14 CB H9 #15 HC H10 #16 HC H11 #17 HC H12 #18 HC H13 #19 HC H61 #20 HC H62 #21 HC H63 #22 HC H71 #23 HC H72 #24 HC H73 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 N1 #2 10 N3 #3 9 N4 #4 9 C2 #5 3 C5 #6 1 C6 #7 1 C7 #8 1 C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37 C12 #13 37 C13 #14 37 H9 #15 5 H10 #16 5 H11 #17 5 H12 #18 5 H13 #19 5 H61 #20 5 H62 #21 5 H63 #22 5 H71 #23 5 H72 #24 5 H73 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N3 #3 0.000 N4 #4 0.000 C2 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 C12 #13 0.000 C13 #14 0.000 H9 #15 0.000 H10 #16 0.000 H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 N1 #2 -0.477 N3 #3 -0.211 N4 #4 -0.246 C2 #5 0.651 C5 #6 0.546 C6 #7 0.000 C7 #8 0.000 C8 #9 0.117 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150 C12 #13 -0.150 C13 #14 -0.150 H9 #15 0.150 H10 #16 0.150 H11 #17 0.150 H12 #18 0.150 H13 #19 0.150 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.36271 Bond Stretching 2.93800 Angle Bending 15.53624 Out-of-Plane Bending 0.09248 Stretch-Bend 0.28699 Bond Torsion Rotatable Bonds 5.69424 Ring Bonds 4.25259 Total Torsion 9.94683 Nonbonded vdW Repulsion 57.97465 vdW Attraction -31.04097 Net vdW 26.93368 Electrostatic -16.37150 RMS gradient = 2.38E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #5 16 3 0 1.681 1.665 0.016 0.083 4.735 N1 #2 C2 #5 10 3 0 1.396 1.369 0.027 0.295 5.829 N1 #2 C5 #6 10 1 0 1.440 1.436 0.004 0.006 4.664 N1 #2 C8 #9 10 37 0 1.426 1.395 0.031 0.348 5.482 N3 #3 N4 #4 9 9 0 1.255 1.243 0.012 0.073 7.256 N3 #3 C2 #5 9 3 1 1.383 1.364 0.019 0.151 6.273 N4 #4 C5 #6 9 1 0 1.484 1.458 0.026 0.218 4.763 C5 #6 C6 #7 1 1 0 1.532 1.508 0.024 0.164 4.258 C5 #6 C7 #8 1 1 0 1.537 1.508 0.029 0.239 4.258 C6 #7 H71 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #7 H72 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #7 H73 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #8 H61 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #8 H62 #21 1 5 0 1.097 1.093 0.004 0.004 4.766 C7 #8 H63 #22 1 5 0 1.091 1.093 -0.002 0.001 4.766 C8 #9 C9 #10 37 37 0 1.403 1.374 0.029 0.317 5.573 C8 #9 C13 #14 37 37 0 1.402 1.374 0.028 0.297 5.573 C9 #10 C10 #11 37 37 0 1.401 1.374 0.027 0.270 5.573 C9 #10 H9 #15 37 5 0 1.085 1.084 0.001 0.001 5.306 C10 #11 C11 #12 37 37 0 1.388 1.374 0.014 0.078 5.573 C10 #11 H10 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #12 C12 #13 37 37 0 1.389 1.374 0.015 0.083 5.573 C11 #12 H11 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C12 #13 C13 #14 37 37 0 1.401 1.374 0.027 0.283 5.573 C12 #13 H12 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C13 #14 H13 #19 37 5 0 1.082 1.084 -0.002 0.002 5.306 TOTAL BOND STRAIN ENERGY = 2.9380 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #2 C5 3 10 1 0 105.134 119.600 -14.466 4.147 0.821 C2 N1 #2 C8 3 10 37 0 129.394 118.596 10.798 2.418 1.023 C5 N1 #2 C8 1 10 37 0 125.278 116.332 8.946 1.707 1.038 N4 N3 #3 C2 9 9 3 1 109.990 108.355 1.635 0.081 1.390 N3 N4 #4 C5 9 9 1 0 110.580 110.005 0.575 0.009 1.306 S1 C2 #5 N1 16 3 10 0 128.289 123.150 5.139 0.561 1.005 S1 C2 #5 N3 16 3 9 1 121.846 127.665 -5.819 0.723 0.936 N1 C2 #5 N3 10 3 9 1 109.752 116.608 -6.856 1.246 1.154 N1 C5 #6 N4 10 1 9 0 103.081 110.720 -7.639 1.629 1.209 N1 C5 #6 C6 10 1 1 0 114.744 109.960 4.784 0.509 1.050 N1 C5 #6 C7 10 1 1 0 114.231 109.960 4.271 0.407 1.050 N4 C5 #6 C6 9 1 1 0 106.366 108.194 -1.828 0.084 1.136 N4 C5 #6 C7 9 1 1 0 105.028 108.194 -3.166 0.255 1.136 C6 C5 #6 C7 1 1 1 0 112.114 109.608 2.506 0.115 0.851 C5 C6 #7 H71 1 1 5 0 110.906 110.549 0.357 0.002 0.636 C5 C6 #7 H72 1 1 5 0 111.038 110.549 0.489 0.003 0.636 C5 C6 #7 H73 1 1 5 0 112.397 110.549 1.848 0.047 0.636 H71 C6 #7 H72 5 1 5 0 107.241 108.836 -1.595 0.029 0.516 H71 C6 #7 H73 5 1 5 0 107.323 108.836 -1.513 0.026 0.516 H72 C6 #7 H73 5 1 5 0 107.702 108.836 -1.134 0.015 0.516 C5 C7 #8 H61 1 1 5 0 110.715 110.549 0.166 0.000 0.636 C5 C7 #8 H62 1 1 5 0 111.157 110.549 0.608 0.005 0.636 C5 C7 #8 H63 1 1 5 0 113.142 110.549 2.593 0.092 0.636 H61 C7 #8 H62 5 1 5 0 107.177 108.836 -1.659 0.031 0.516 H61 C7 #8 H63 5 1 5 0 106.883 108.836 -1.953 0.044 0.516 H62 C7 #8 H63 5 1 5 0 107.479 108.836 -1.357 0.021 0.516 N1 C8 #9 C9 10 37 37 0 121.382 117.918 3.464 0.263 1.025 N1 C8 #9 C13 10 37 37 0 121.723 117.918 3.805 0.317 1.025 C9 C8 #9 C13 37 37 37 0 116.836 119.977 -3.141 0.148 0.669 C8 C9 #10 C10 37 37 37 0 121.750 119.977 1.773 0.046 0.669 C8 C9 #10 H9 37 37 5 0 121.649 120.571 1.078 0.014 0.563 C10 C9 #10 H9 37 37 5 0 116.532 120.571 -4.039 0.207 0.563 C9 C10 #11 C11 37 37 37 0 120.184 119.977 0.207 0.001 0.669 C9 C10 #11 H10 37 37 5 0 119.729 120.571 -0.842 0.009 0.563 C11 C10 #11 H10 37 37 5 0 120.084 120.571 -0.487 0.003 0.563 C10 C11 #12 C12 37 37 37 0 119.289 119.977 -0.688 0.007 0.669 C10 C11 #12 H11 37 37 5 0 120.306 120.571 -0.265 0.001 0.563 C12 C11 #12 H11 37 37 5 0 120.403 120.571 -0.168 0.000 0.563 C11 C12 #13 C13 37 37 37 0 120.258 119.977 0.281 0.001 0.669 C11 C12 #13 H12 37 37 5 0 119.872 120.571 -0.699 0.006 0.563 C13 C12 #13 H12 37 37 5 0 119.870 120.571 -0.701 0.006 0.563 C8 C13 #14 C12 37 37 37 0 121.656 119.977 1.679 0.041 0.669 C8 C13 #14 H13 37 37 5 0 122.035 120.571 1.464 0.026 0.563 C12 C13 #14 H13 37 37 5 0 116.292 120.571 -4.279 0.233 0.563 TOTAL ANGLE STRAIN ENERGY = 15.5362 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #2 C5 3 10 1 0 105.134 -14.466 0.027 -0.337 0.340 C5 N1 #2 C2 1 10 3 0 105.134 -14.466 0.004 0.003 -0.021 C2 N1 #2 C8 3 10 37 0 129.394 10.798 0.027 0.222 0.300 C8 N1 #2 C2 37 10 3 0 129.394 10.798 0.031 0.249 0.300 C5 N1 #2 C8 1 10 37 0 125.278 8.946 0.004 0.028 0.300 C8 N1 #2 C5 37 10 1 0 125.278 8.946 0.031 0.206 0.300 N4 N3 #3 C2 9 9 3 1 109.990 1.635 0.012 0.015 0.300 C2 N3 #3 N4 3 9 9 1 109.990 1.635 0.019 0.023 0.300 N3 N4 #4 C5 9 9 1 0 110.580 0.575 0.012 0.005 0.300 C5 N4 #4 N3 1 9 9 0 110.580 0.575 0.026 0.011 0.300 S1 C2 #5 N1 16 3 10 0 128.289 5.139 0.016 0.102 0.500 N1 C2 #5 S1 10 3 16 0 128.289 5.139 0.027 0.106 0.300 S1 C2 #5 N3 16 3 9 1 121.846 -5.819 0.016 -0.116 0.500 N3 C2 #5 S1 9 3 16 1 121.846 -5.819 0.019 -0.082 0.300 N1 C2 #5 N3 10 3 9 1 109.752 -6.856 0.027 -0.141 0.300 N3 C2 #5 N1 9 3 10 1 109.752 -6.856 0.019 -0.096 0.300 N1 C5 #6 N4 10 1 9 0 103.081 -7.639 0.004 -0.024 0.300 N4 C5 #6 N1 9 1 10 0 103.081 -7.639 0.026 -0.149 0.300 N1 C5 #6 C6 10 1 1 0 114.744 4.784 0.004 0.017 0.338 C6 C5 #6 N1 1 1 10 0 114.744 4.784 0.024 0.053 0.187 N1 C5 #6 C7 10 1 1 0 114.231 4.271 0.004 0.015 0.338 C7 C5 #6 N1 1 1 10 0 114.231 4.271 0.029 0.058 0.187 N4 C5 #6 C6 9 1 1 0 106.366 -1.828 0.026 -0.036 0.300 C6 C5 #6 N4 1 1 9 0 106.366 -1.828 0.024 -0.033 0.300 N4 C5 #6 C7 9 1 1 0 105.028 -3.166 0.026 -0.062 0.300 C7 C5 #6 N4 1 1 9 0 105.028 -3.166 0.029 -0.069 0.300 C6 C5 #6 C7 1 1 1 0 112.114 2.506 0.024 0.031 0.206 C7 C5 #6 C6 1 1 1 0 112.114 2.506 0.029 0.037 0.206 C5 C6 #7 H71 1 1 5 0 110.906 0.357 0.024 0.005 0.227 H71 C6 #7 C5 5 1 1 0 110.906 0.357 0.003 0.000 0.070 C5 C6 #7 H72 1 1 5 0 111.038 0.489 0.024 0.007 0.227 H72 C6 #7 C5 5 1 1 0 111.038 0.489 0.003 0.000 0.070 C5 C6 #7 H73 1 1 5 0 112.397 1.848 0.024 0.025 0.227 H73 C6 #7 C5 5 1 1 0 112.397 1.848 0.001 0.000 0.070 H71 C6 #7 H72 5 1 5 0 107.241 -1.595 0.003 -0.002 0.115 H72 C6 #7 H71 5 1 5 0 107.241 -1.595 0.003 -0.002 0.115 H71 C6 #7 H73 5 1 5 0 107.323 -1.513 0.003 -0.001 0.115 H73 C6 #7 H71 5 1 5 0 107.323 -1.513 0.001 0.000 0.115 H72 C6 #7 H73 5 1 5 0 107.702 -1.134 0.003 -0.001 0.115 H73 C6 #7 H72 5 1 5 0 107.702 -1.134 0.001 0.000 0.115 C5 C7 #8 H61 1 1 5 0 110.715 0.166 0.029 0.003 0.227 H61 C7 #8 C5 5 1 1 0 110.715 0.166 0.004 0.000 0.070 C5 C7 #8 H62 1 1 5 0 111.157 0.608 0.029 0.010 0.227 H62 C7 #8 C5 5 1 1 0 111.157 0.608 0.004 0.000 0.070 C5 C7 #8 H63 1 1 5 0 113.142 2.593 0.029 0.042 0.227 H63 C7 #8 C5 5 1 1 0 113.142 2.593 -0.002 -0.001 0.070 H61 C7 #8 H62 5 1 5 0 107.177 -1.659 0.004 -0.002 0.115 H62 C7 #8 H61 5 1 5 0 107.177 -1.659 0.004 -0.002 0.115 H61 C7 #8 H63 5 1 5 0 106.883 -1.953 0.004 -0.002 0.115 H63 C7 #8 H61 5 1 5 0 106.883 -1.953 -0.002 0.001 0.115 H62 C7 #8 H63 5 1 5 0 107.479 -1.357 0.004 -0.001 0.115 H63 C7 #8 H62 5 1 5 0 107.479 -1.357 -0.002 0.001 0.115 N1 C8 #9 C9 10 37 37 0 121.382 3.464 0.031 0.080 0.300 C9 C8 #9 N1 37 37 10 0 121.382 3.464 0.029 0.076 0.300 N1 C8 #9 C13 10 37 37 0 121.723 3.805 0.031 0.088 0.300 C13 C8 #9 N1 37 37 10 0 121.723 3.805 0.028 0.080 0.300 C9 C8 #9 C13 37 37 37 0 116.836 -3.141 0.029 0.094 -0.411 C13 C8 #9 C9 37 37 37 0 116.836 -3.141 0.028 0.091 -0.411 C8 C9 #10 C10 37 37 37 0 121.750 1.773 0.029 -0.053 -0.411 C10 C9 #10 C8 37 37 37 0 121.750 1.773 0.027 -0.049 -0.411 C8 C9 #10 H9 37 37 5 0 121.649 1.078 0.029 0.020 0.250 H9 C9 #10 C8 5 37 37 0 121.649 1.078 0.001 0.001 0.279 C10 C9 #10 H9 37 37 5 0 116.532 -4.039 0.027 -0.068 0.250 H9 C9 #10 C10 5 37 37 0 116.532 -4.039 0.001 -0.004 0.279 C9 C10 #11 C11 37 37 37 0 120.184 0.207 0.027 -0.006 -0.411 C11 C10 #11 C9 37 37 37 0 120.184 0.207 0.014 -0.003 -0.411 C9 C10 #11 H10 37 37 5 0 119.729 -0.842 0.027 -0.014 0.250 H10 C10 #11 C9 5 37 37 0 119.729 -0.842 0.003 -0.002 0.279 C11 C10 #11 H10 37 37 5 0 120.084 -0.487 0.014 -0.004 0.250 H10 C10 #11 C11 5 37 37 0 120.084 -0.487 0.003 -0.001 0.279 C10 C11 #12 C12 37 37 37 0 119.289 -0.688 0.014 0.010 -0.411 C12 C11 #12 C10 37 37 37 0 119.289 -0.688 0.015 0.010 -0.411 C10 C11 #12 H11 37 37 5 0 120.306 -0.265 0.014 -0.002 0.250 H11 C11 #12 C10 5 37 37 0 120.306 -0.265 0.003 0.000 0.279 C12 C11 #12 H11 37 37 5 0 120.403 -0.168 0.015 -0.002 0.250 H11 C11 #12 C12 5 37 37 0 120.403 -0.168 0.003 0.000 0.279 C11 C12 #13 C13 37 37 37 0 120.258 0.281 0.015 -0.004 -0.411 C13 C12 #13 C11 37 37 37 0 120.258 0.281 0.027 -0.008 -0.411 C11 C12 #13 H12 37 37 5 0 119.872 -0.699 0.015 -0.006 0.250 H12 C12 #13 C11 5 37 37 0 119.872 -0.699 0.003 -0.002 0.279 C13 C12 #13 H12 37 37 5 0 119.870 -0.701 0.027 -0.012 0.250 H12 C12 #13 C13 5 37 37 0 119.870 -0.701 0.003 -0.002 0.279 C8 C13 #14 C12 37 37 37 0 121.656 1.679 0.028 -0.049 -0.411 C12 C13 #14 C8 37 37 37 0 121.656 1.679 0.027 -0.047 -0.411 C8 C13 #14 H13 37 37 5 0 122.035 1.464 0.028 0.026 0.250 H13 C13 #14 C8 5 37 37 0 122.035 1.464 -0.002 -0.003 0.279 C12 C13 #14 H13 37 37 5 0 116.292 -4.279 0.027 -0.073 0.250 H13 C13 #14 C12 5 37 37 0 116.292 -4.279 -0.002 0.007 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2870 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C5 C8 #9 3 10 1 37 -3.800 -0.006 -0.020 C2 N1 C8 C5 #6 3 10 37 1 4.749 -0.010 -0.020 C5 N1 C8 C2 #5 1 10 37 3 -4.495 -0.009 -0.020 S1 C2 N1 N3 #3 16 3 10 9 -3.621 0.037 0.130 S1 C2 N3 N1 #2 16 3 9 10 3.345 0.032 0.130 N1 C2 N3 S1 #1 10 3 9 16 -3.019 0.026 0.130 N1 C8 C9 C13 #14 10 37 37 37 2.443 0.005 0.035 N1 C8 C13 C9 #10 10 37 37 37 -2.452 0.005 0.035 C9 C8 C13 N1 #2 37 37 37 10 2.337 0.004 0.035 C8 C9 C10 H9 #15 37 37 37 5 -2.657 0.002 0.015 C8 C9 H9 C10 #11 37 37 5 37 2.654 0.002 0.015 C10 C9 H9 C8 #9 37 37 5 37 -2.525 0.002 0.015 C9 C10 C11 H10 #16 37 37 37 5 -0.548 0.000 0.015 C9 C10 H10 C11 #12 37 37 5 37 0.545 0.000 0.015 C11 C10 H10 C9 #10 37 37 5 37 -0.547 0.000 0.015 C10 C11 C12 H11 #17 37 37 37 5 -0.419 0.000 0.015 C10 C11 H11 C12 #13 37 37 5 37 0.423 0.000 0.015 C12 C11 H11 C10 #11 37 37 5 37 -0.423 0.000 0.015 C11 C12 C13 H12 #18 37 37 37 5 0.187 0.000 0.015 C11 C12 H12 C13 #14 37 37 5 37 -0.186 0.000 0.015 C13 C12 H12 C11 #12 37 37 5 37 0.186 0.000 0.015 C8 C13 C12 H13 #19 37 37 37 5 -1.336 0.001 0.015 C8 C13 H13 C12 #13 37 37 5 37 1.342 0.001 0.015 C12 C13 H13 C8 #9 37 37 5 37 -1.269 0.001 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0925 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #5 N1 #2 C5 16 3 10 1 0 165.488 0.377 0.000 6.000 0.000 S1 C2 #5 N1 #2 C8 16 3 10 37 0 -19.432 0.664 0.000 6.000 0.000 S1 C2 #5 N3 #3 N4 16 3 9 9 1 -171.770 0.037 0.000 1.800 0.000 N1 C2 #5 N3 #3 N4 10 3 9 9 1 4.676 0.012 0.000 1.800 0.000 N1 C5 #6 N4 #4 N3 10 1 9 9 5 -9.749 0.000 0.000 0.000 0.000 N1 C5 #6 C6 #7 H71 10 1 1 5 0 -168.899 0.035 0.000 0.000 0.427 N1 C5 #6 C6 #7 H72 10 1 1 5 0 -49.764 0.030 0.000 0.000 0.427 N1 C5 #6 C6 #7 H73 10 1 1 5 0 70.957 0.034 0.000 0.000 0.427 N1 C5 #6 C7 #8 H61 10 1 1 5 0 166.035 0.055 0.000 0.000 0.427 N1 C5 #6 C7 #8 H62 10 1 1 5 0 47.028 0.047 0.000 0.000 0.427 N1 C5 #6 C7 #8 H63 10 1 1 5 0 -74.013 0.055 0.000 0.000 0.427 N1 C8 #9 C9 #10 C10 10 37 37 37 0 -179.060 0.002 0.000 7.000 0.000 N1 C8 #9 C9 #10 H9 10 37 37 5 0 -2.182 0.010 0.000 7.000 0.000 N1 C8 #9 C13 #14 C12 10 37 37 37 0 179.102 0.002 0.000 7.000 0.000 N1 C8 #9 C13 #14 H13 10 37 37 5 0 -2.474 0.013 0.000 7.000 0.000 N3 N4 #4 C5 #6 C6 9 9 1 1 0 -130.819 0.000 0.000 0.000 0.000 N3 N4 #4 C5 #6 C7 9 9 1 1 0 110.162 0.000 0.000 0.000 0.000 N3 C2 #5 N1 #2 C5 9 3 10 1 2 -10.665 0.206 0.000 6.000 0.000 N3 C2 #5 N1 #2 C8 9 3 10 37 2 164.415 0.433 0.000 6.000 0.000 N4 C5 #6 N1 #2 C2 9 1 10 3 5 11.761 0.000 0.000 0.000 0.000 N4 C5 #6 N1 #2 C8 9 1 10 37 0 -163.583 0.052 0.000 0.000 0.300 N4 C5 #6 C6 #7 H71 9 1 1 5 0 -55.629 0.004 0.000 0.000 0.300 N4 C5 #6 C6 #7 H72 9 1 1 5 0 63.506 0.003 0.000 0.000 0.300 N4 C5 #6 C6 #7 H73 9 1 1 5 0 -175.772 0.004 0.000 0.000 0.300 N4 C5 #6 C7 #8 H61 9 1 1 5 0 53.837 0.008 0.000 0.000 0.300 N4 C5 #6 C7 #8 H62 9 1 1 5 0 -65.170 0.005 0.000 0.000 0.300 N4 C5 #6 C7 #8 H63 9 1 1 5 0 173.789 0.008 0.000 0.000 0.300 C2 N1 #2 C5 #6 C6 3 10 1 1 0 126.949 1.155 -1.027 0.694 0.948 C2 N1 #2 C5 #6 C7 3 10 1 1 0 -101.599 1.000 -1.027 0.694 0.948 C2 N1 #2 C8 #9 C9 3 10 37 37 0 -26.661 1.208 0.000 6.000 0.000 C2 N1 #2 C8 #9 C13 3 10 37 37 0 156.211 0.976 0.000 6.000 0.000 C2 N3 #3 N4 #4 C5 3 9 9 1 5 3.418 0.043 0.000 12.000 0.000 C5 N1 #2 C8 #9 C9 1 10 37 37 0 147.519 1.730 0.000 6.000 0.000 C5 N1 #2 C8 #9 C13 1 10 37 37 0 -29.609 1.465 0.000 6.000 0.000 C6 C5 #6 N1 #2 C8 1 1 10 37 0 -48.394 0.027 0.000 0.000 0.300 C6 C5 #6 C7 #8 H61 1 1 1 5 0 -61.251 -0.011 0.639 -0.630 0.264 C6 C5 #6 C7 #8 H62 1 1 1 5 0 179.742 0.000 0.639 -0.630 0.264 C6 C5 #6 C7 #8 H63 1 1 1 5 0 58.702 0.026 0.639 -0.630 0.264 C7 C5 #6 N1 #2 C8 1 1 10 37 0 83.058 0.097 0.000 0.000 0.300 C7 C5 #6 C6 #7 H71 1 1 1 5 0 58.641 0.027 0.639 -0.630 0.264 C7 C5 #6 C6 #7 H72 1 1 1 5 0 177.776 0.000 0.639 -0.630 0.264 C7 C5 #6 C6 #7 H73 1 1 1 5 0 -61.503 -0.014 0.639 -0.630 0.264 C8 C9 #10 C10 #11 C11 37 37 37 37 0 0.639 0.001 0.000 7.000 0.000 C8 C9 #10 C10 #11 H10 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000 C8 C13 #14 C12 #13 C11 37 37 37 37 0 -0.747 0.001 0.000 7.000 0.000 C8 C13 #14 C12 #13 H12 37 37 37 5 0 179.038 0.002 0.000 7.000 0.000 C9 C8 #9 C13 #14 C12 37 37 37 37 0 1.851 0.007 0.000 7.000 0.000 C9 C8 #9 C13 #14 H13 37 37 37 5 0 -179.726 0.000 0.000 7.000 0.000 C9 C10 #11 C11 #12 C12 37 37 37 37 0 0.546 0.001 0.000 7.000 0.000 C9 C10 #11 C11 #12 H11 37 37 37 5 0 -179.939 0.000 0.000 7.000 0.000 C10 C9 #10 C8 #9 C13 37 37 37 37 0 -1.799 0.007 0.000 7.000 0.000 C10 C11 #12 C12 #13 C13 37 37 37 37 0 -0.493 0.001 0.000 7.000 0.000 C10 C11 #12 C12 #13 H12 37 37 37 5 0 179.722 0.000 0.000 7.000 0.000 C11 C10 #11 C9 #10 H9 37 37 37 5 0 -176.391 0.028 0.000 7.000 0.000 C11 C12 #13 C13 #14 H13 37 37 37 5 0 -179.256 0.001 0.000 7.000 0.000 C12 C11 #12 C10 #11 H10 37 37 37 5 0 -178.821 0.003 0.000 7.000 0.000 C13 C8 #9 C9 #10 H9 37 37 37 5 0 175.080 0.051 0.000 7.000 0.000 C13 C12 #13 C11 #12 H11 37 37 37 5 0 179.992 0.000 0.000 7.000 0.000 H9 C9 #10 C10 #11 H10 5 37 37 5 0 2.978 0.019 0.000 7.000 0.000 H10 C10 #11 C11 #12 H11 5 37 37 5 0 0.694 0.001 0.000 7.000 0.000 H11 C11 #12 C12 #13 H12 5 37 37 5 0 0.207 0.000 0.000 7.000 0.000 H12 C12 #13 C13 #14 H13 5 37 37 5 0 0.529 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.9468 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 16.256 26.934 57.975 -31.041 -16.372 5.694 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #4 S1 #1 3.748 0.091 0.672 -0.581 6.131 4.330 0.114 C5 #6 S1 #1 3.891 -0.002 0.503 -0.505 -13.114 4.372 0.118 C6 #7 S1 #1 5.084 -0.071 0.016 -0.088 0.000 4.372 0.118 C6 #7 N3 #3 3.369 0.040 0.380 -0.340 0.000 3.867 0.069 C6 #7 C2 #5 3.462 0.032 0.358 -0.326 0.000 3.961 0.068 C7 #8 S1 #1 4.681 -0.102 0.049 -0.151 0.000 4.372 0.118 C7 #8 N3 #3 3.191 0.227 0.710 -0.483 0.000 3.867 0.069 C7 #8 C2 #5 3.236 0.274 0.778 -0.504 0.000 3.961 0.068 C8 #9 S1 #1 3.374 1.767 3.322 -1.555 -3.234 4.459 0.128 C8 #9 N3 #3 3.651 -0.029 0.218 -0.247 -1.661 4.015 0.066 C8 #9 N4 #4 3.664 -0.032 0.208 -0.241 -1.930 4.015 0.066 C8 #9 C6 #7 3.095 0.877 1.668 -0.791 0.000 4.075 0.067 C8 #9 C7 #8 3.362 0.220 0.685 -0.465 0.000 4.075 0.067 C9 #10 S1 #1 3.323 2.164 3.879 -1.715 5.612 4.459 0.128 C9 #10 N3 #3 4.333 -0.056 0.025 -0.081 2.398 4.015 0.066 C9 #10 N4 #4 4.628 -0.042 0.010 -0.052 2.619 4.015 0.066 C9 #10 C2 #5 3.089 0.964 1.794 -0.830 -7.747 4.095 0.067 C9 #10 C5 #6 3.758 -0.042 0.184 -0.226 -5.358 4.075 0.067 C9 #10 C6 #7 4.178 -0.065 0.048 -0.113 0.000 4.075 0.067 C10 #11 S1 #1 4.553 -0.125 0.098 -0.223 4.112 4.459 0.128 C10 #11 N1 #2 3.756 -0.046 0.178 -0.224 4.683 4.055 0.068 C10 #11 C2 #5 4.478 -0.054 0.021 -0.074 -7.162 4.095 0.067 C11 #12 N1 #2 4.262 -0.062 0.036 -0.098 5.511 4.055 0.068 C11 #12 C8 #9 2.837 3.418 5.102 -1.685 -1.514 4.193 0.068 C12 #13 N1 #2 3.758 -0.046 0.177 -0.223 4.681 4.055 0.068 C12 #13 C5 #6 4.435 -0.054 0.022 -0.076 -6.065 4.075 0.067 C12 #13 C6 #7 4.484 -0.052 0.019 -0.071 0.000 4.075 0.067 C12 #13 C9 #10 2.772 4.289 6.241 -1.952 1.986 4.193 0.068 C13 #14 S1 #1 4.661 -0.119 0.072 -0.191 4.017 4.459 0.128 C13 #14 N4 #4 4.451 -0.050 0.017 -0.067 2.722 4.015 0.066 C13 #14 C2 #5 3.773 -0.041 0.187 -0.228 -6.361 4.095 0.067 C13 #14 C5 #6 3.055 1.041 1.900 -0.859 -6.570 4.075 0.067 C13 #14 C6 #7 3.302 0.315 0.837 -0.522 0.000 4.075 0.067 C13 #14 C7 #8 3.403 0.167 0.596 -0.429 0.000 4.075 0.067 C13 #14 C10 #11 2.774 4.258 6.200 -1.942 1.984 4.193 0.068 H9 #15 S1 #1 2.777 2.182 3.208 -1.027 -6.696 4.159 0.038 H9 #15 N1 #2 2.731 0.344 0.677 -0.333 -6.409 3.563 0.030 H9 #15 C2 #5 2.866 0.206 0.461 -0.255 11.118 3.633 0.027 H9 #15 C11 #12 3.374 0.000 0.105 -0.105 -1.637 3.793 0.025 H9 #15 C12 #13 3.854 -0.024 0.020 -0.044 -1.914 3.793 0.025 H9 #15 C13 #14 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H10 #16 C8 #9 3.426 -0.008 0.087 -0.095 1.257 3.793 0.025 H10 #16 C12 #13 3.385 -0.002 0.101 -0.103 -1.632 3.793 0.025 H10 #16 C13 #14 3.861 -0.024 0.020 -0.044 -1.910 3.793 0.025 H10 #16 H9 #15 2.425 0.088 0.249 -0.161 2.264 2.970 0.022 H11 #17 C8 #9 3.923 -0.023 0.016 -0.039 1.467 3.793 0.025 H11 #17 C9 #10 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H11 #17 C13 #14 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H11 #17 H10 #16 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H12 #18 C8 #9 3.426 -0.008 0.087 -0.095 1.257 3.793 0.025 H12 #18 C9 #10 3.859 -0.024 0.020 -0.044 -1.911 3.793 0.025 H12 #18 C10 #11 3.383 -0.002 0.102 -0.104 -1.632 3.793 0.025 H12 #18 H11 #17 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H13 #19 N1 #2 2.742 0.326 0.650 -0.325 -6.385 3.563 0.030 H13 #19 C5 #6 2.832 0.219 0.485 -0.266 9.438 3.599 0.028 H13 #19 C6 #7 3.046 0.049 0.215 -0.166 0.000 3.599 0.028 H13 #19 C7 #8 2.759 0.324 0.638 -0.314 0.000 3.599 0.028 H13 #19 C9 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H13 #19 C10 #11 3.853 -0.024 0.020 -0.044 -1.914 3.793 0.025 H13 #19 C11 #12 3.371 0.000 0.106 -0.106 -1.638 3.793 0.025 H13 #19 H12 #18 2.422 0.090 0.252 -0.162 2.267 2.970 0.022 H61 #20 N1 #2 3.424 -0.028 0.049 -0.077 0.000 3.563 0.030 H61 #20 N3 #3 3.602 -0.030 0.021 -0.051 0.000 3.489 0.031 H61 #20 N4 #4 2.589 0.556 0.985 -0.429 0.000 3.489 0.031 H61 #20 C6 #7 2.815 0.241 0.518 -0.276 0.000 3.599 0.028 H62 #21 S1 #1 4.271 -0.037 0.027 -0.064 0.000 4.159 0.038 H62 #21 N1 #2 2.703 0.397 0.752 -0.356 0.000 3.563 0.030 H62 #21 N3 #3 3.123 -0.005 0.124 -0.128 0.000 3.489 0.031 H62 #21 N4 #4 2.690 0.331 0.667 -0.336 0.000 3.489 0.031 H62 #21 C2 #5 3.091 0.042 0.199 -0.157 0.000 3.633 0.027 H62 #21 C6 #7 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 H62 #21 C8 #9 3.623 -0.022 0.044 -0.066 0.000 3.793 0.025 H62 #21 C13 #14 3.812 -0.025 0.023 -0.048 0.000 3.793 0.025 H63 #22 N1 #2 2.923 0.111 0.326 -0.215 0.000 3.563 0.030 H63 #22 N4 #4 3.383 -0.030 0.046 -0.076 0.000 3.489 0.031 H63 #22 C6 #7 2.829 0.223 0.490 -0.268 0.000 3.599 0.028 H63 #22 C8 #9 3.331 0.008 0.123 -0.115 0.000 3.793 0.025 H63 #22 C13 #14 2.922 0.264 0.531 -0.266 0.000 3.793 0.025 H63 #22 H13 #19 2.036 0.949 1.441 -0.492 0.000 2.970 0.022 H71 #23 N1 #2 3.430 -0.028 0.048 -0.076 0.000 3.563 0.030 H71 #23 N3 #3 3.791 -0.026 0.011 -0.036 0.000 3.489 0.031 H71 #23 N4 #4 2.629 0.457 0.847 -0.390 0.000 3.489 0.031 H71 #23 C7 #8 2.796 0.268 0.556 -0.289 0.000 3.599 0.028 H71 #23 H61 #20 2.619 0.005 0.102 -0.098 0.000 2.970 0.022 H72 #24 N1 #2 2.724 0.357 0.696 -0.339 0.000 3.563 0.030 H72 #24 N3 #3 3.413 -0.031 0.041 -0.072 0.000 3.489 0.031 H72 #24 N4 #4 2.696 0.322 0.654 -0.332 0.000 3.489 0.031 H72 #24 C2 #5 3.488 -0.026 0.046 -0.072 0.000 3.633 0.027 H72 #24 C7 #8 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 H72 #24 C8 #9 3.224 0.038 0.180 -0.142 0.000 3.793 0.025 H72 #24 C9 #10 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025 H72 #24 C13 #14 3.694 -0.024 0.034 -0.058 0.000 3.793 0.025 H73 #25 N1 #2 2.894 0.134 0.363 -0.229 0.000 3.563 0.030 H73 #25 N4 #4 3.394 -0.030 0.044 -0.075 0.000 3.489 0.031 H73 #25 C7 #8 2.839 0.211 0.472 -0.262 0.000 3.599 0.028 H73 #25 C8 #9 3.003 0.174 0.397 -0.223 0.000 3.793 0.025 H73 #25 C12 #13 3.769 -0.025 0.027 -0.051 0.000 3.793 0.025 H73 #25 C13 #14 2.760 0.559 0.943 -0.384 0.000 3.793 0.025 H73 #25 H13 #19 2.408 0.101 0.269 -0.168 0.000 2.970 0.022 H73 #25 H63 #22 2.687 -0.008 0.075 -0.083 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-AMINOTHIAZOLIUM TRICHLOROACETATE (AT -120 DEG.C) 981051408 New Structure Name/Conformational Index: CUDREY RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 NIM+ N2 #3 NCN+ C1 #4 CIM+ C2 #5 C5B C3 #6 C5A H1 #7 HIM+ H2 #8 HC H3 #9 HC H4 #10 HNN+ H5 #11 HNN+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 81 N2 #3 55 C1 #4 80 C2 #5 64 C3 #6 63 H1 #7 36 H2 #8 5 H3 #9 5 H4 #10 36 H5 #11 36 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.500 N2 #3 0.500 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.133 N1 #2 -0.683 N2 #3 -0.732 C1 #4 0.825 C2 #5 0.183 C3 #6 -0.110 H1 #7 0.450 H2 #8 0.150 H3 #9 0.150 H4 #10 0.450 H5 #11 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -26.29198 Bond Stretching 0.10493 Angle Bending 2.96423 Out-of-Plane Bending 0.00000 Stretch-Bend -0.00054 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 1.75358 vdW Attraction -1.91290 Net vdW -0.15932 Electrostatic -29.20129 RMS gradient = 3.66E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #4 44 80 0 1.723 1.719 0.004 0.004 3.910 S1 #1 C3 #6 44 63 0 1.723 1.717 0.006 0.008 3.589 N1 #2 C1 #4 81 80 0 1.332 1.335 -0.003 0.004 8.237 N1 #2 C2 #5 81 64 0 1.384 1.381 0.003 0.005 5.824 N1 #2 H1 #7 81 36 0 1.016 1.016 0.000 0.000 6.980 N2 #3 C1 #4 55 80 0 1.315 1.324 -0.009 0.045 7.500 N2 #3 H4 #10 55 36 0 1.008 1.014 -0.006 0.019 6.744 N2 #3 H5 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744 C2 #5 C3 #6 64 63 0 1.375 1.377 -0.002 0.003 7.118 C2 #5 H2 #8 64 5 0 1.085 1.080 0.005 0.011 5.506 C3 #6 H3 #9 63 5 0 1.083 1.080 0.003 0.003 5.531 TOTAL BOND STRAIN ENERGY = 0.1049 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 80 44 63 0 90.159 86.194 3.965 0.586 1.748 C1 N1 #2 C2 80 81 64 0 113.078 113.176 -0.098 0.000 1.143 C1 N1 #2 H1 80 81 36 0 121.975 124.787 -2.812 0.102 0.575 C2 N1 #2 H1 64 81 36 0 124.947 130.295 -5.348 0.339 0.522 C1 N2 #3 H4 80 55 36 0 120.784 115.880 4.904 0.348 0.684 C1 N2 #3 H5 80 55 36 0 116.788 115.880 0.908 0.012 0.684 H4 N2 #3 H5 36 55 36 0 122.429 117.729 4.700 0.166 0.355 S1 C1 #4 N1 44 80 81 0 112.817 112.411 0.406 0.004 1.184 S1 C1 #4 N2 44 80 55 0 123.074 127.755 -4.681 0.455 0.918 N1 C1 #4 N2 81 80 55 0 124.109 127.612 -3.503 0.273 0.991 N1 C2 #5 C3 81 64 63 0 112.798 110.895 1.903 0.091 1.164 N1 C2 #5 H2 81 64 5 0 121.351 120.000 1.351 0.024 0.605 C3 C2 #5 H2 63 64 5 0 125.851 126.170 -0.319 0.001 0.501 S1 C3 #6 C2 44 63 64 0 111.148 108.480 2.668 0.131 0.853 S1 C3 #6 H3 44 63 5 0 120.588 126.141 -5.553 0.276 0.393 C2 C3 #6 H3 64 63 5 0 128.264 131.721 -3.457 0.155 0.577 TOTAL ANGLE STRAIN ENERGY = 2.9642 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 80 44 63 0 90.159 3.965 0.004 0.012 0.300 C3 S1 #1 C1 63 44 80 0 90.159 3.965 0.006 0.017 0.300 C1 N1 #2 C2 80 81 64 0 113.078 -0.098 -0.003 0.000 0.300 C2 N1 #2 C1 64 81 80 0 113.078 -0.098 0.003 0.000 0.300 C1 N1 #2 H1 80 81 36 0 121.975 -2.812 -0.003 0.008 0.422 H1 N1 #2 C1 36 81 80 0 121.975 -2.812 0.000 0.000 0.018 C2 N1 #2 H1 64 81 36 0 124.947 -5.348 0.003 -0.014 0.300 H1 N1 #2 C2 36 81 64 0 124.947 -5.348 0.000 -0.001 0.100 C1 N2 #3 H4 80 55 36 0 120.784 4.904 -0.009 -0.034 0.300 H4 N2 #3 C1 36 55 80 0 120.784 4.904 -0.006 -0.008 0.100 C1 N2 #3 H5 80 55 36 0 116.788 0.908 -0.009 -0.006 0.300 H5 N2 #3 C1 36 55 80 0 116.788 0.908 -0.002 0.000 0.100 H4 N2 #3 H5 36 55 36 0 122.429 4.700 -0.006 -0.008 0.106 H5 N2 #3 H4 36 55 36 0 122.429 4.700 -0.002 -0.002 0.106 S1 C1 #4 N1 44 80 81 0 112.817 0.406 0.004 0.002 0.500 N1 C1 #4 S1 81 80 44 0 112.817 0.406 -0.003 -0.001 0.300 S1 C1 #4 N2 44 80 55 0 123.074 -4.681 0.004 -0.023 0.500 N2 C1 #4 S1 55 80 44 0 123.074 -4.681 -0.009 0.032 0.300 N1 C1 #4 N2 81 80 55 0 124.109 -3.503 -0.003 0.007 0.300 N2 C1 #4 N1 55 80 81 0 124.109 -3.503 -0.009 0.024 0.300 N1 C2 #5 C3 81 64 63 0 112.798 1.903 0.003 0.005 0.300 C3 C2 #5 N1 63 64 81 0 112.798 1.903 -0.002 -0.003 0.300 N1 C2 #5 H2 81 64 5 0 121.351 1.351 0.003 0.004 0.300 H2 C2 #5 N1 5 64 81 0 121.351 1.351 0.005 0.002 0.100 C3 C2 #5 H2 63 64 5 0 125.851 -0.319 -0.002 0.001 0.345 H2 C2 #5 C3 5 64 63 0 125.851 -0.319 0.005 0.000 0.086 S1 C3 #6 C2 44 63 64 0 111.148 2.668 0.006 0.022 0.581 C2 C3 #6 S1 64 63 44 0 111.148 2.668 -0.002 -0.006 0.426 S1 C3 #6 H3 44 63 5 0 120.588 -5.553 0.006 -0.035 0.446 H3 C3 #6 S1 5 63 44 0 120.588 -5.553 0.003 0.001 -0.015 C2 C3 #6 H3 64 63 5 0 128.264 -3.457 -0.002 0.007 0.370 H3 C3 #6 C2 5 63 64 0 128.264 -3.457 0.003 -0.001 0.055 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0005 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 H1 #7 80 81 64 36 0.000 0.000 0.025 C1 N1 H1 C2 #5 80 81 36 64 0.000 0.000 0.025 C2 N1 H1 C1 #4 64 81 36 80 0.000 0.000 0.025 C1 N2 H4 H5 #11 80 55 36 36 0.000 0.000 0.020 C1 N2 H5 H4 #10 80 55 36 36 0.000 0.000 0.020 H4 N2 H5 C1 #4 36 55 36 80 0.000 0.000 0.020 S1 C1 N1 N2 #3 44 80 81 55 0.000 0.000 0.080 S1 C1 N2 N1 #2 44 80 55 81 0.000 0.000 0.080 N1 C1 N2 S1 #1 81 80 55 44 0.000 0.000 0.080 N1 C2 C3 H2 #8 81 64 63 5 0.000 0.000 0.040 N1 C2 H2 C3 #6 81 64 5 63 0.000 0.000 0.040 C3 C2 H2 N1 #2 63 64 5 81 0.000 0.000 0.040 S1 C3 C2 H3 #9 44 63 64 5 0.000 0.000 0.014 S1 C3 H3 C2 #5 44 63 5 64 0.000 0.000 0.014 C2 C3 H3 S1 #1 64 63 5 44 0.000 0.000 0.014 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 N1 #2 C2 44 80 81 64 0 0.004 0.000 0.000 4.000 0.000 S1 C1 #4 N1 #2 H1 44 80 81 36 0 -180.000 0.000 0.000 4.000 0.000 S1 C1 #4 N2 #3 H4 44 80 55 36 0 -179.999 0.000 0.000 4.800 0.000 S1 C1 #4 N2 #3 H5 44 80 55 36 0 -0.004 0.000 0.000 4.800 0.000 S1 C3 #6 C2 #5 N1 44 63 64 81 0 0.002 0.000 0.000 7.000 0.000 S1 C3 #6 C2 #5 H2 44 63 64 5 0 179.995 0.000 0.000 7.000 0.000 N1 C1 #4 S1 #1 C3 81 80 44 63 0 -0.002 0.000 0.000 2.846 0.000 N1 C1 #4 N2 #3 H4 81 80 55 36 0 0.004 0.000 0.000 4.800 0.000 N1 C1 #4 N2 #3 H5 81 80 55 36 0 179.999 0.000 0.000 4.800 0.000 N1 C2 #5 C3 #6 H3 81 64 63 5 0 -179.999 0.000 0.000 7.000 0.000 N2 C1 #4 S1 #1 C3 55 80 44 63 0 -179.999 0.000 0.000 2.846 0.000 N2 C1 #4 N1 #2 C2 55 80 81 64 0 -180.000 0.000 0.000 4.000 0.000 N2 C1 #4 N1 #2 H1 55 80 81 36 0 -0.003 0.000 0.000 4.000 0.000 C1 S1 #1 C3 #6 C2 80 44 63 64 0 0.000 0.000 0.000 7.000 0.000 C1 S1 #1 C3 #6 H3 80 44 63 5 0 -179.999 0.000 0.000 7.000 0.000 C1 N1 #2 C2 #5 C3 80 81 64 63 0 -0.003 0.000 0.000 6.000 0.000 C1 N1 #2 C2 #5 H2 80 81 64 5 0 -179.997 0.000 0.000 6.000 0.000 C3 C2 #5 N1 #2 H1 63 64 81 36 0 -180.000 0.000 0.000 6.000 0.000 H1 N1 #2 C2 #5 H2 36 81 64 5 0 0.007 0.000 0.000 6.000 0.000 H2 C2 #5 C3 #6 H3 5 64 63 5 0 -0.006 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -29.361 -0.159 1.754 -1.913 -29.201 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N2 #3 3.522 0.006 0.288 -0.283 -9.340 3.975 0.064 C3 #6 N2 #3 3.736 -0.052 0.141 -0.193 5.297 3.975 0.064 H1 #7 N2 #3 2.618 0.099 0.336 -0.238 -30.753 3.146 0.036 H1 #7 C3 #6 3.265 -0.029 0.053 -0.082 -3.719 3.403 0.031 H2 #8 S1 #1 3.621 -0.028 0.124 -0.152 -1.354 3.929 0.044 H2 #8 C1 #4 3.277 -0.017 0.082 -0.099 9.263 3.563 0.029 H2 #8 H1 #7 2.533 -0.008 0.071 -0.080 6.508 2.792 0.021 H3 #9 N1 #2 3.345 -0.032 0.042 -0.074 -7.516 3.409 0.033 H3 #9 C1 #4 3.499 -0.029 0.036 -0.065 8.685 3.563 0.029 H3 #9 H2 #8 2.681 -0.007 0.077 -0.084 2.052 2.970 0.022 H4 #10 N1 #2 2.589 0.126 0.381 -0.256 -29.009 3.146 0.036 H4 #10 H1 #7 2.460 -0.018 0.046 -0.064 26.792 2.614 0.022 H5 #11 S1 #1 2.765 -0.030 0.034 -0.064 -5.296 2.793 0.030 H5 #11 N1 #2 3.220 -0.035 0.027 -0.062 -23.410 3.146 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FLUORESCIN METHANOL 981051408 New Structure Name/Conformational Index: CUFFAK RING 1 HAS 5 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 5 SUBRING 2 has 2 PI electrons PI PAIR ON O OR S 7 SUBRING 3 has 2 PI electrons SUBRING 4 has 6 PI electrons SUBRING 5 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 4 IS AROMATIC SUBRING 5 IS AROMATIC EXOCYCLIC MULT BOND 36 37 EXOCYCLIC MULT BOND 35 6 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=C C17 #2 CB O2 #3 OC=C C18 #4 CB O3 #5 OC=C C19 #6 CB O4 #7 OC=O C20 #8 COO O5 #9 O=CO H1 #10 HOCC C1 #11 CB H2 #12 HOCC C2 #13 CB H3 #14 HC C3 #15 CB H4 #16 HC C4 #17 CB H5 #18 HC C5 #19 CB H6 #20 HC C6 #21 CB H7 #22 HC C7 #23 CR H8 #24 HC C8 #25 CB H9 #26 HC C9 #27 CB H10 #28 HC C10 #29 CB H11 #30 HC C11 #31 CB H12 #32 HC C12 #33 CB C13 #34 CB C14 #35 CB C15 #36 CB C16 #37 CB OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C17 #2 37 O2 #3 6 C18 #4 37 O3 #5 6 C19 #6 37 O4 #7 6 C20 #8 3 O5 #9 7 H1 #10 29 C1 #11 37 H2 #12 29 C2 #13 37 H3 #14 5 C3 #15 37 H4 #16 5 C4 #17 37 H5 #18 5 C5 #19 37 H6 #20 5 C6 #21 37 H7 #22 5 C7 #23 1 H8 #24 5 C8 #25 37 H9 #26 5 C9 #27 37 H10 #28 5 C10 #29 37 H11 #30 5 C11 #31 37 H12 #32 5 C12 #33 37 C13 #34 37 C14 #35 37 C15 #36 37 C16 #37 37 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C17 #2 0.000 O2 #3 0.000 C18 #4 0.000 O3 #5 0.000 C19 #6 0.000 O4 #7 0.000 C20 #8 0.000 O5 #9 0.000 H1 #10 0.000 C1 #11 0.000 H2 #12 0.000 C2 #13 0.000 H3 #14 0.000 C3 #15 0.000 H4 #16 0.000 C4 #17 0.000 H5 #18 0.000 C5 #19 0.000 H6 #20 0.000 C6 #21 0.000 H7 #22 0.000 C7 #23 0.000 H8 #24 0.000 C8 #25 0.000 H9 #26 0.000 C9 #27 0.000 H10 #28 0.000 C10 #29 0.000 H11 #30 0.000 C11 #31 0.000 H12 #32 0.000 C12 #33 0.000 C13 #34 0.000 C14 #35 0.000 C15 #36 0.000 C16 #37 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.532 C17 #2 -0.150 O2 #3 -0.532 C18 #4 -0.150 O3 #5 -0.165 C19 #6 -0.150 O4 #7 -0.430 C20 #8 0.634 O5 #9 -0.570 H1 #10 0.450 C1 #11 0.083 H2 #12 0.450 C2 #13 -0.150 H3 #14 0.150 C3 #15 0.083 H4 #16 0.150 C4 #17 -0.150 H5 #18 0.150 C5 #19 -0.150 H6 #20 0.150 C6 #21 -0.143 H7 #22 0.150 C7 #23 0.710 H8 #24 0.150 C8 #25 -0.143 H9 #26 0.150 C9 #27 -0.150 H10 #28 0.150 C10 #29 -0.150 H11 #30 0.150 C11 #31 0.083 H12 #32 0.150 C12 #33 -0.150 C13 #34 0.083 C14 #35 -0.143 C15 #36 0.086 C16 #37 -0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 48.34577 Bond Stretching 4.83716 Angle Bending 16.38218 Out-of-Plane Bending 0.02386 Stretch-Bend -0.07494 Bond Torsion Rotatable Bonds 0.01194 Ring Bonds 3.40398 Total Torsion 3.41591 Nonbonded vdW Repulsion 105.62737 vdW Attraction -53.86287 Net vdW 51.76451 Electrostatic -28.00291 RMS gradient = 2.87E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 H1 #10 6 29 0 0.971 0.973 -0.002 0.001 7.839 O1 #1 C3 #15 6 37 0 1.363 1.376 -0.013 0.069 5.614 C17 #2 C18 #4 37 37 0 1.405 1.374 0.031 0.368 5.573 C17 #2 H10 #28 37 5 0 1.088 1.084 0.004 0.006 5.306 C17 #2 C16 #37 37 37 0 1.395 1.374 0.021 0.172 5.573 O2 #3 H2 #12 6 29 0 0.971 0.973 -0.002 0.001 7.839 O2 #3 C11 #31 6 37 0 1.363 1.376 -0.013 0.069 5.614 C18 #4 C19 #6 37 37 0 1.399 1.374 0.025 0.234 5.573 C18 #4 H11 #30 37 5 0 1.088 1.084 0.004 0.007 5.306 O3 #5 C1 #11 6 37 0 1.374 1.376 -0.002 0.001 5.614 O3 #5 C13 #34 6 37 0 1.374 1.376 -0.002 0.002 5.614 C19 #6 H12 #32 37 5 0 1.087 1.084 0.003 0.003 5.306 C19 #6 C14 #35 37 37 0 1.388 1.374 0.014 0.078 5.573 O4 #7 C20 #8 6 3 0 1.365 1.355 0.010 0.039 5.801 O4 #7 C7 #23 6 1 0 1.455 1.418 0.037 0.453 5.047 C20 #8 O5 #9 3 7 0 1.214 1.222 -0.008 0.056 12.950 C20 #8 C15 #36 3 37 1 1.455 1.457 -0.002 0.001 4.488 C1 #11 C2 #13 37 37 0 1.398 1.374 0.024 0.219 5.573 C1 #11 C6 #21 37 37 0 1.400 1.374 0.026 0.255 5.573 C2 #13 H3 #14 37 5 0 1.085 1.084 0.001 0.001 5.306 C2 #13 C3 #15 37 37 0 1.389 1.374 0.015 0.091 5.573 C3 #15 C4 #17 37 37 0 1.388 1.374 0.014 0.081 5.573 H4 #16 C4 #17 5 37 0 1.087 1.084 0.003 0.003 5.306 C4 #17 C5 #19 37 37 0 1.396 1.374 0.022 0.188 5.573 H5 #18 C5 #19 5 37 0 1.088 1.084 0.004 0.006 5.306 C5 #19 C6 #21 37 37 0 1.407 1.374 0.033 0.420 5.573 H6 #20 C9 #27 5 37 0 1.088 1.084 0.004 0.007 5.306 C6 #21 C7 #23 37 1 0 1.517 1.486 0.031 0.313 4.957 H7 #22 C10 #29 5 37 0 1.086 1.084 0.002 0.001 5.306 C7 #23 C8 #25 1 37 0 1.517 1.486 0.031 0.325 4.957 C7 #23 C14 #35 1 37 0 1.497 1.486 0.011 0.046 4.957 H8 #24 C12 #33 5 37 0 1.086 1.084 0.002 0.002 5.306 C8 #25 C9 #27 37 37 0 1.408 1.374 0.034 0.444 5.573 C8 #25 C13 #34 37 37 0 1.399 1.374 0.025 0.246 5.573 H9 #26 C16 #37 5 37 0 1.086 1.084 0.002 0.001 5.306 C9 #27 C10 #29 37 37 0 1.397 1.374 0.023 0.206 5.573 C10 #29 C11 #31 37 37 0 1.390 1.374 0.016 0.094 5.573 C11 #31 C12 #33 37 37 0 1.389 1.374 0.015 0.082 5.573 C12 #33 C13 #34 37 37 0 1.396 1.374 0.022 0.189 5.573 C14 #35 C15 #36 37 37 0 1.380 1.374 0.006 0.015 5.573 C15 #36 C16 #37 37 37 0 1.384 1.374 0.010 0.041 5.573 TOTAL BOND STRAIN ENERGY = 4.8372 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H1 O1 #1 C3 29 6 37 0 108.811 105.409 3.402 0.180 0.726 C18 C17 #2 H10 37 37 5 0 119.697 120.571 -0.874 0.009 0.563 C18 C17 #2 C16 37 37 37 0 120.401 119.977 0.424 0.003 0.669 H10 C17 #2 C16 5 37 37 0 119.902 120.571 -0.669 0.006 0.563 H2 O2 #3 C11 29 6 37 0 108.793 105.409 3.384 0.178 0.726 C17 C18 #4 C19 37 37 37 0 120.767 119.977 0.790 0.009 0.669 C17 C18 #4 H11 37 37 5 0 119.548 120.571 -1.023 0.013 0.563 C19 C18 #4 H11 37 37 5 0 119.685 120.571 -0.886 0.010 0.563 C1 O3 #5 C13 37 6 37 0 118.059 108.967 9.092 2.481 1.462 C18 C19 #6 H12 37 37 5 0 120.411 120.571 -0.160 0.000 0.563 C18 C19 #6 C14 37 37 37 0 118.381 119.977 -1.596 0.038 0.669 H12 C19 #6 C14 5 37 37 0 121.208 120.571 0.637 0.005 0.563 C20 O4 #7 C7 3 6 1 0 112.351 108.055 4.296 0.362 0.923 O4 C20 #8 O5 6 3 7 0 126.569 124.425 2.144 0.115 1.155 O4 C20 #8 C15 6 3 37 1 107.078 102.881 4.197 0.303 0.808 O5 C20 #8 C15 7 3 37 1 126.352 119.968 6.384 0.627 0.734 O3 C1 #11 C2 6 37 37 0 115.802 116.495 -0.693 0.010 0.968 O3 C1 #11 C6 6 37 37 0 123.161 116.495 6.666 0.899 0.968 C2 C1 #11 C6 37 37 37 0 121.036 119.977 1.059 0.016 0.669 C1 C2 #13 H3 37 37 5 0 119.374 120.571 -1.197 0.018 0.563 C1 C2 #13 C3 37 37 37 0 119.418 119.977 -0.559 0.005 0.669 H3 C2 #13 C3 5 37 37 0 121.206 120.571 0.635 0.005 0.563 O1 C3 #15 C2 6 37 37 0 121.513 116.495 5.018 0.516 0.968 O1 C3 #15 C4 6 37 37 0 117.764 116.495 1.269 0.034 0.968 C2 C3 #15 C4 37 37 37 0 120.723 119.977 0.746 0.008 0.669 C3 C4 #17 H4 37 37 5 0 120.008 120.571 -0.563 0.004 0.563 C3 C4 #17 C5 37 37 37 0 119.758 119.977 -0.219 0.001 0.669 H4 C4 #17 C5 5 37 37 0 120.234 120.571 -0.337 0.001 0.563 C4 C5 #19 H5 37 37 5 0 118.570 120.571 -2.001 0.050 0.563 C4 C5 #19 C6 37 37 37 0 120.619 119.977 0.642 0.006 0.669 H5 C5 #19 C6 5 37 37 0 120.810 120.571 0.239 0.001 0.563 C1 C6 #21 C5 37 37 37 0 118.441 119.977 -1.536 0.035 0.669 C1 C6 #21 C7 37 37 1 0 119.061 120.419 -1.358 0.033 0.803 C5 C6 #21 C7 37 37 1 0 122.454 120.419 2.035 0.072 0.803 O4 C7 #23 C6 6 1 37 0 108.640 107.978 0.662 0.008 0.878 O4 C7 #23 C8 6 1 37 0 108.500 107.978 0.522 0.005 0.878 O4 C7 #23 C14 6 1 37 0 102.533 107.978 -5.445 0.592 0.878 C6 C7 #23 C8 37 1 37 0 111.986 111.315 0.671 0.010 0.986 C6 C7 #23 C14 37 1 37 0 112.330 111.315 1.015 0.022 0.986 C8 C7 #23 C14 37 1 37 0 112.301 111.315 0.986 0.021 0.986 C7 C8 #25 C9 1 37 37 0 122.461 120.419 2.042 0.072 0.803 C7 C8 #25 C13 1 37 37 0 119.014 120.419 -1.405 0.035 0.803 C9 C8 #25 C13 37 37 37 0 118.483 119.977 -1.494 0.033 0.669 H6 C9 #27 C8 5 37 37 0 120.568 120.571 -0.003 0.000 0.563 H6 C9 #27 C10 5 37 37 0 118.635 120.571 -1.936 0.047 0.563 C8 C9 #27 C10 37 37 37 0 120.796 119.977 0.819 0.010 0.669 H7 C10 #29 C9 5 37 37 0 119.265 120.571 -1.306 0.021 0.563 H7 C10 #29 C11 5 37 37 0 121.303 120.571 0.732 0.007 0.563 C9 C10 #29 C11 37 37 37 0 119.431 119.977 -0.546 0.004 0.669 O2 C11 #31 C10 6 37 37 0 121.416 116.495 4.921 0.496 0.968 O2 C11 #31 C12 6 37 37 0 117.818 116.495 1.323 0.037 0.968 C10 C11 #31 C12 37 37 37 0 120.766 119.977 0.789 0.009 0.669 H8 C12 #33 C11 5 37 37 0 119.933 120.571 -0.638 0.005 0.563 H8 C12 #33 C13 5 37 37 0 120.356 120.571 -0.215 0.001 0.563 C11 C12 #33 C13 37 37 37 0 119.708 119.977 -0.269 0.001 0.669 O3 C13 #34 C8 6 37 37 0 123.227 116.495 6.732 0.916 0.968 O3 C13 #34 C12 6 37 37 0 115.964 116.495 -0.531 0.006 0.968 C8 C13 #34 C12 37 37 37 0 120.808 119.977 0.831 0.010 0.669 C19 C14 #35 C7 37 37 1 0 130.738 120.419 10.319 1.740 0.803 C19 C14 #35 C15 37 37 37 0 120.134 119.977 0.157 0.000 0.669 C7 C14 #35 C15 1 37 37 0 109.128 120.419 -11.291 2.421 0.803 C20 C15 #36 C14 3 37 37 1 108.910 114.475 -5.565 0.563 0.798 C20 C15 #36 C16 3 37 37 1 128.308 114.475 13.833 3.024 0.798 C14 C15 #36 C16 37 37 37 0 122.782 119.977 2.805 0.113 0.669 C17 C16 #37 H9 37 37 5 0 121.430 120.571 0.859 0.009 0.563 C17 C16 #37 C15 37 37 37 0 117.535 119.977 -2.442 0.089 0.669 H9 C16 #37 C15 5 37 37 0 121.035 120.571 0.464 0.003 0.563 TOTAL ANGLE STRAIN ENERGY = 16.3822 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H1 O1 #1 C3 29 6 37 0 108.811 3.402 -0.002 -0.002 0.130 C3 O1 #1 H1 37 6 29 0 108.811 3.402 -0.013 -0.027 0.241 C18 C17 #2 H10 37 37 5 0 119.697 -0.874 0.031 -0.017 0.250 H10 C17 #2 C18 5 37 37 0 119.697 -0.874 0.004 -0.002 0.279 C18 C17 #2 C16 37 37 37 0 120.401 0.424 0.031 -0.014 -0.411 C16 C17 #2 C18 37 37 37 0 120.401 0.424 0.021 -0.009 -0.411 H10 C17 #2 C16 5 37 37 0 119.902 -0.669 0.004 -0.002 0.279 C16 C17 #2 H10 37 37 5 0 119.902 -0.669 0.021 -0.009 0.250 H2 O2 #3 C11 29 6 37 0 108.793 3.384 -0.002 -0.002 0.130 C11 O2 #3 H2 37 6 29 0 108.793 3.384 -0.013 -0.026 0.241 C17 C18 #4 C19 37 37 37 0 120.767 0.790 0.031 -0.025 -0.411 C19 C18 #4 C17 37 37 37 0 120.767 0.790 0.025 -0.020 -0.411 C17 C18 #4 H11 37 37 5 0 119.548 -1.023 0.031 -0.020 0.250 H11 C18 #4 C17 5 37 37 0 119.548 -1.023 0.004 -0.003 0.279 C19 C18 #4 H11 37 37 5 0 119.685 -0.886 0.025 -0.014 0.250 H11 C18 #4 C19 5 37 37 0 119.685 -0.886 0.004 -0.003 0.279 C1 O3 #5 C13 37 6 37 0 118.059 9.092 -0.002 -0.011 0.300 C13 O3 #5 C1 37 6 37 0 118.059 9.092 -0.002 -0.014 0.300 C18 C19 #6 H12 37 37 5 0 120.411 -0.160 0.025 -0.002 0.250 H12 C19 #6 C18 5 37 37 0 120.411 -0.160 0.003 0.000 0.279 C18 C19 #6 C14 37 37 37 0 118.381 -1.596 0.025 0.041 -0.411 C14 C19 #6 C18 37 37 37 0 118.381 -1.596 0.014 0.023 -0.411 H12 C19 #6 C14 5 37 37 0 121.208 0.637 0.003 0.001 0.279 C14 C19 #6 H12 37 37 5 0 121.208 0.637 0.014 0.006 0.250 C20 O4 #7 C7 3 6 1 0 112.351 4.296 0.010 0.026 0.252 C7 O4 #7 C20 1 6 3 0 112.351 4.296 0.037 -0.060 -0.153 O4 C20 #8 O5 6 3 7 0 126.569 2.144 0.010 0.026 0.494 O5 C20 #8 O4 7 3 6 0 126.569 2.144 -0.008 -0.024 0.578 O4 C20 #8 C15 6 3 37 2 107.078 4.197 0.010 0.036 0.350 C15 C20 #8 O4 37 3 6 2 107.078 4.197 -0.002 -0.004 0.175 O5 C20 #8 C15 7 3 37 2 126.352 6.384 -0.008 -0.087 0.707 C15 C20 #8 O5 37 3 7 2 126.352 6.384 -0.002 0.000 0.007 O3 C1 #11 C2 6 37 37 0 115.802 -0.693 -0.002 0.002 0.830 C2 C1 #11 O3 37 37 6 0 115.802 -0.693 0.024 -0.014 0.339 O3 C1 #11 C6 6 37 37 0 123.161 6.666 -0.002 -0.021 0.830 C6 C1 #11 O3 37 37 6 0 123.161 6.666 0.026 0.147 0.339 C2 C1 #11 C6 37 37 37 0 121.036 1.059 0.024 -0.026 -0.411 C6 C1 #11 C2 37 37 37 0 121.036 1.059 0.026 -0.028 -0.411 C1 C2 #13 H3 37 37 5 0 119.374 -1.197 0.024 -0.018 0.250 H3 C2 #13 C1 5 37 37 0 119.374 -1.197 0.001 -0.001 0.279 C1 C2 #13 C3 37 37 37 0 119.418 -0.559 0.024 0.014 -0.411 C3 C2 #13 C1 37 37 37 0 119.418 -0.559 0.015 0.009 -0.411 H3 C2 #13 C3 5 37 37 0 121.206 0.635 0.001 0.001 0.279 C3 C2 #13 H3 37 37 5 0 121.206 0.635 0.015 0.006 0.250 O1 C3 #15 C2 6 37 37 0 121.513 5.018 -0.013 -0.135 0.830 C2 C3 #15 O1 37 37 6 0 121.513 5.018 0.015 0.065 0.339 O1 C3 #15 C4 6 37 37 0 117.764 1.269 -0.013 -0.034 0.830 C4 C3 #15 O1 37 37 6 0 117.764 1.269 0.014 0.016 0.339 C2 C3 #15 C4 37 37 37 0 120.723 0.746 0.015 -0.012 -0.411 C4 C3 #15 C2 37 37 37 0 120.723 0.746 0.014 -0.011 -0.411 C3 C4 #17 H4 37 37 5 0 120.008 -0.563 0.014 -0.005 0.250 H4 C4 #17 C3 5 37 37 0 120.008 -0.563 0.003 -0.001 0.279 C3 C4 #17 C5 37 37 37 0 119.758 -0.219 0.014 0.003 -0.411 C5 C4 #17 C3 37 37 37 0 119.758 -0.219 0.022 0.005 -0.411 H4 C4 #17 C5 5 37 37 0 120.234 -0.337 0.003 -0.001 0.279 C5 C4 #17 H4 37 37 5 0 120.234 -0.337 0.022 -0.005 0.250 C4 C5 #19 H5 37 37 5 0 118.570 -2.001 0.022 -0.028 0.250 H5 C5 #19 C4 5 37 37 0 118.570 -2.001 0.004 -0.006 0.279 C4 C5 #19 C6 37 37 37 0 120.619 0.642 0.022 -0.015 -0.411 C6 C5 #19 C4 37 37 37 0 120.619 0.642 0.033 -0.022 -0.411 H5 C5 #19 C6 5 37 37 0 120.810 0.239 0.004 0.001 0.279 C6 C5 #19 H5 37 37 5 0 120.810 0.239 0.033 0.005 0.250 C1 C6 #21 C5 37 37 37 0 118.441 -1.536 0.026 0.041 -0.411 C5 C6 #21 C1 37 37 37 0 118.441 -1.536 0.033 0.053 -0.411 C1 C6 #21 C7 37 37 1 0 119.061 -1.358 0.026 -0.027 0.311 C7 C6 #21 C1 1 37 37 0 119.061 -1.358 0.031 -0.050 0.485 C5 C6 #21 C7 37 37 1 0 122.454 2.035 0.033 0.053 0.311 C7 C6 #21 C5 1 37 37 0 122.454 2.035 0.031 0.076 0.485 O4 C7 #23 C6 6 1 37 0 108.640 0.662 0.037 0.019 0.310 C6 C7 #23 O4 37 1 6 0 108.640 0.662 0.031 0.008 0.160 O4 C7 #23 C8 6 1 37 0 108.500 0.522 0.037 0.015 0.310 C8 C7 #23 O4 37 1 6 0 108.500 0.522 0.031 0.007 0.160 O4 C7 #23 C14 6 1 37 0 102.533 -5.445 0.037 -0.155 0.310 C14 C7 #23 O4 37 1 6 0 102.533 -5.445 0.011 -0.025 0.160 C6 C7 #23 C8 37 1 37 0 111.986 0.671 0.031 0.015 0.300 C8 C7 #23 C6 37 1 37 0 111.986 0.671 0.031 0.016 0.300 C6 C7 #23 C14 37 1 37 0 112.330 1.015 0.031 0.023 0.300 C14 C7 #23 C6 37 1 37 0 112.330 1.015 0.011 0.009 0.300 C8 C7 #23 C14 37 1 37 0 112.301 0.986 0.031 0.023 0.300 C14 C7 #23 C8 37 1 37 0 112.301 0.986 0.011 0.009 0.300 C7 C8 #25 C9 1 37 37 0 122.461 2.042 0.031 0.077 0.485 C9 C8 #25 C7 37 37 1 0 122.461 2.042 0.034 0.055 0.311 C7 C8 #25 C13 1 37 37 0 119.014 -1.405 0.031 -0.053 0.485 C13 C8 #25 C7 37 37 1 0 119.014 -1.405 0.025 -0.028 0.311 C9 C8 #25 C13 37 37 37 0 118.483 -1.494 0.034 0.053 -0.411 C13 C8 #25 C9 37 37 37 0 118.483 -1.494 0.025 0.039 -0.411 H6 C9 #27 C8 5 37 37 0 120.568 -0.003 0.004 0.000 0.279 C8 C9 #27 H6 37 37 5 0 120.568 -0.003 0.034 0.000 0.250 H6 C9 #27 C10 5 37 37 0 118.635 -1.936 0.004 -0.006 0.279 C10 C9 #27 H6 37 37 5 0 118.635 -1.936 0.023 -0.028 0.250 C8 C9 #27 C10 37 37 37 0 120.796 0.819 0.034 -0.029 -0.411 C10 C9 #27 C8 37 37 37 0 120.796 0.819 0.023 -0.020 -0.411 H7 C10 #29 C9 5 37 37 0 119.265 -1.306 0.002 -0.002 0.279 C9 C10 #29 H7 37 37 5 0 119.265 -1.306 0.023 -0.019 0.250 H7 C10 #29 C11 5 37 37 0 121.303 0.732 0.002 0.001 0.279 C11 C10 #29 H7 37 37 5 0 121.303 0.732 0.016 0.007 0.250 C9 C10 #29 C11 37 37 37 0 119.431 -0.546 0.023 0.013 -0.411 C11 C10 #29 C9 37 37 37 0 119.431 -0.546 0.016 0.009 -0.411 O2 C11 #31 C10 6 37 37 0 121.416 4.921 -0.013 -0.132 0.830 C10 C11 #31 O2 37 37 6 0 121.416 4.921 0.016 0.065 0.339 O2 C11 #31 C12 6 37 37 0 117.818 1.323 -0.013 -0.036 0.830 C12 C11 #31 O2 37 37 6 0 117.818 1.323 0.015 0.016 0.339 C10 C11 #31 C12 37 37 37 0 120.766 0.789 0.016 -0.013 -0.411 C12 C11 #31 C10 37 37 37 0 120.766 0.789 0.015 -0.012 -0.411 H8 C12 #33 C11 5 37 37 0 119.933 -0.638 0.002 -0.001 0.279 C11 C12 #33 H8 37 37 5 0 119.933 -0.638 0.015 -0.006 0.250 H8 C12 #33 C13 5 37 37 0 120.356 -0.215 0.002 0.000 0.279 C13 C12 #33 H8 37 37 5 0 120.356 -0.215 0.022 -0.003 0.250 C11 C12 #33 C13 37 37 37 0 119.708 -0.269 0.015 0.004 -0.411 C13 C12 #33 C11 37 37 37 0 119.708 -0.269 0.022 0.006 -0.411 O3 C13 #34 C8 6 37 37 0 123.227 6.732 -0.002 -0.030 0.830 C8 C13 #34 O3 37 37 6 0 123.227 6.732 0.025 0.146 0.339 O3 C13 #34 C12 6 37 37 0 115.964 -0.531 -0.002 0.002 0.830 C12 C13 #34 O3 37 37 6 0 115.964 -0.531 0.022 -0.010 0.339 C8 C13 #34 C12 37 37 37 0 120.808 0.831 0.025 -0.022 -0.411 C12 C13 #34 C8 37 37 37 0 120.808 0.831 0.022 -0.019 -0.411 C19 C14 #35 C7 37 37 1 0 130.738 10.319 0.014 0.114 0.311 C7 C14 #35 C19 1 37 37 0 130.738 10.319 0.011 0.144 0.485 C19 C14 #35 C15 37 37 37 0 120.134 0.157 0.014 -0.002 -0.411 C15 C14 #35 C19 37 37 37 0 120.134 0.157 0.006 -0.001 -0.411 C7 C14 #35 C15 1 37 37 0 109.128 -11.291 0.011 -0.157 0.485 C15 C14 #35 C7 37 37 1 0 109.128 -11.291 0.006 -0.055 0.311 C20 C15 #36 C14 3 37 37 1 108.910 -5.565 -0.002 0.005 0.179 C14 C15 #36 C20 37 37 3 1 108.910 -5.565 0.006 -0.019 0.217 C20 C15 #36 C16 3 37 37 1 128.308 13.833 -0.002 -0.013 0.179 C16 C15 #36 C20 37 37 3 1 128.308 13.833 0.010 0.077 0.217 C14 C15 #36 C16 37 37 37 0 122.782 2.805 0.006 -0.018 -0.411 C16 C15 #36 C14 37 37 37 0 122.782 2.805 0.010 -0.029 -0.411 C17 C16 #37 H9 37 37 5 0 121.430 0.859 0.021 0.011 0.250 H9 C16 #37 C17 5 37 37 0 121.430 0.859 0.002 0.001 0.279 C17 C16 #37 C15 37 37 37 0 117.535 -2.442 0.021 0.053 -0.411 C15 C16 #37 C17 37 37 37 0 117.535 -2.442 0.010 0.026 -0.411 H9 C16 #37 C15 5 37 37 0 121.035 0.464 0.002 0.000 0.279 C15 C16 #37 H9 37 37 5 0 121.035 0.464 0.010 0.003 0.250 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0749 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C18 C17 H10 C16 #37 37 37 5 37 0.000 0.000 0.015 C18 C17 C16 H10 #28 37 37 37 5 0.000 0.000 0.015 H10 C17 C16 C18 #4 5 37 37 37 0.000 0.000 0.015 C17 C18 C19 H11 #30 37 37 37 5 0.000 0.000 0.015 C17 C18 H11 C19 #6 37 37 5 37 0.000 0.000 0.015 C19 C18 H11 C17 #2 37 37 5 37 0.000 0.000 0.015 C18 C19 H12 C14 #35 37 37 5 37 0.000 0.000 0.015 C18 C19 C14 H12 #32 37 37 37 5 0.000 0.000 0.015 H12 C19 C14 C18 #4 5 37 37 37 0.000 0.000 0.015 O4 C20 O5 C15 #36 6 3 7 37 -0.266 0.000 0.127 O4 C20 C15 O5 #9 6 3 37 7 0.224 0.000 0.127 O5 C20 C15 O4 #7 7 3 37 6 -0.266 0.000 0.127 O3 C1 C2 C6 #21 6 37 37 37 0.341 0.000 0.048 O3 C1 C6 C2 #13 6 37 37 37 -0.367 0.000 0.048 C2 C1 C6 O3 #5 37 37 37 6 0.358 0.000 0.048 C1 C2 H3 C3 #15 37 37 5 37 -0.357 0.000 0.015 C1 C2 C3 H3 #14 37 37 37 5 0.357 0.000 0.015 H3 C2 C3 C1 #11 5 37 37 37 -0.364 0.000 0.015 O1 C3 C2 C4 #17 6 37 37 37 0.000 0.000 0.048 O1 C3 C4 C2 #13 6 37 37 37 0.000 0.000 0.048 C2 C3 C4 O1 #1 37 37 37 6 0.000 0.000 0.048 C3 C4 H4 C5 #19 37 37 5 37 0.084 0.000 0.015 C3 C4 C5 H4 #16 37 37 37 5 -0.084 0.000 0.015 H4 C4 C5 C3 #15 5 37 37 37 0.084 0.000 0.015 C4 C5 H5 C6 #21 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #18 37 37 37 5 0.000 0.000 0.015 H5 C5 C6 C4 #17 5 37 37 37 0.000 0.000 0.015 C1 C6 C5 C7 #23 37 37 37 1 2.050 0.004 0.040 C1 C6 C7 C5 #19 37 37 1 37 -2.062 0.004 0.040 C5 C6 C7 C1 #11 37 37 1 37 2.136 0.004 0.040 C7 C8 C9 C13 #34 1 37 37 37 2.078 0.004 0.040 C7 C8 C13 C9 #27 1 37 37 37 -2.005 0.004 0.040 C9 C8 C13 C7 #23 37 37 37 1 1.995 0.003 0.040 H6 C9 C8 C10 #29 5 37 37 37 0.000 0.000 0.015 H6 C9 C10 C8 #25 5 37 37 37 0.000 0.000 0.015 C8 C9 C10 H6 #20 37 37 37 5 0.000 0.000 0.015 H7 C10 C9 C11 #31 5 37 37 37 -0.178 0.000 0.015 H7 C10 C11 C9 #27 5 37 37 37 0.182 0.000 0.015 C9 C10 C11 H7 #22 37 37 37 5 -0.178 0.000 0.015 O2 C11 C10 C12 #33 6 37 37 37 0.061 0.000 0.048 O2 C11 C12 C10 #29 6 37 37 37 -0.059 0.000 0.048 C10 C11 C12 O2 #3 37 37 37 6 0.060 0.000 0.048 H8 C12 C11 C13 #34 5 37 37 37 0.502 0.000 0.015 H8 C12 C13 C11 #31 5 37 37 37 -0.505 0.000 0.015 C11 C12 C13 H8 #24 37 37 37 5 0.501 0.000 0.015 O3 C13 C8 C12 #33 6 37 37 37 0.298 0.000 0.048 O3 C13 C12 C8 #25 6 37 37 37 -0.278 0.000 0.048 C8 C13 C12 O3 #5 37 37 37 6 0.291 0.000 0.048 C19 C14 C7 C15 #36 37 37 1 37 0.000 0.000 0.040 C19 C14 C15 C7 #23 37 37 37 1 0.000 0.000 0.040 C7 C14 C15 C19 #6 1 37 37 37 0.000 0.000 0.040 C20 C15 C14 C16 #37 3 37 37 37 0.076 0.000 0.027 C20 C15 C16 C14 #35 3 37 37 37 -0.092 0.000 0.027 C14 C15 C16 C20 #8 37 37 37 3 0.086 0.000 0.027 C17 C16 H9 C15 #36 37 37 5 37 0.000 0.000 0.015 C17 C16 C15 H9 #26 37 37 37 5 0.000 0.000 0.015 H9 C16 C15 C17 #2 5 37 37 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0239 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C3 #15 C2 #13 C1 6 37 37 37 0 -179.753 0.000 0.000 7.000 0.000 O1 C3 #15 C2 #13 H3 6 37 37 5 0 -0.171 0.000 0.000 7.000 0.000 O1 C3 #15 C4 #17 H4 6 37 37 5 0 0.114 0.000 0.000 7.000 0.000 O1 C3 #15 C4 #17 C5 6 37 37 37 0 -179.789 0.000 0.000 7.000 0.000 C17 C18 #4 C19 #6 H12 37 37 37 5 0 179.960 0.000 0.000 7.000 0.000 C17 C18 #4 C19 #6 C14 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C17 C16 #37 C15 #36 C20 37 37 37 3 0 179.901 0.000 0.000 7.000 0.000 C17 C16 #37 C15 #36 C14 37 37 37 37 0 0.011 0.000 0.000 7.000 0.000 O2 C11 #31 C10 #29 H7 6 37 37 5 0 -0.068 0.000 0.000 7.000 0.000 O2 C11 #31 C10 #29 C9 6 37 37 37 0 179.723 0.000 0.000 7.000 0.000 O2 C11 #31 C12 #33 H8 6 37 37 5 0 0.240 0.000 0.000 7.000 0.000 O2 C11 #31 C12 #33 C13 6 37 37 37 0 179.662 0.000 0.000 7.000 0.000 C18 C17 #2 C16 #37 H9 37 37 37 5 0 -179.988 0.000 0.000 7.000 0.000 C18 C17 #2 C16 #37 C15 37 37 37 37 0 -0.019 0.000 0.000 7.000 0.000 C18 C19 #6 C14 #35 C7 37 37 37 1 0 179.976 0.000 0.000 7.000 0.000 C18 C19 #6 C14 #35 C15 37 37 37 37 0 -0.011 0.000 0.000 7.000 0.000 O3 C1 #11 C2 #13 H3 6 37 37 5 0 0.105 0.000 0.000 7.000 0.000 O3 C1 #11 C2 #13 C3 6 37 37 37 0 179.695 0.000 0.000 7.000 0.000 O3 C1 #11 C6 #21 C5 6 37 37 37 0 -179.711 0.000 0.000 7.000 0.000 O3 C1 #11 C6 #21 C7 6 37 37 1 0 2.634 0.015 0.000 7.000 0.000 O3 C13 #34 C8 #25 C7 6 37 37 1 0 -2.831 0.017 0.000 7.000 0.000 O3 C13 #34 C8 #25 C9 6 37 37 37 0 179.450 0.001 0.000 7.000 0.000 O3 C13 #34 C12 #33 H8 6 37 37 5 0 0.000 0.000 0.000 7.000 0.000 O3 C13 #34 C12 #33 C11 6 37 37 37 0 -179.419 0.001 0.000 7.000 0.000 C19 C18 #4 C17 #2 H10 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000 C19 C18 #4 C17 #2 C16 37 37 37 37 0 0.012 0.000 0.000 7.000 0.000 C19 C14 #35 C7 #23 O4 37 37 1 6 0 179.981 0.000 0.000 0.000 0.150 C19 C14 #35 C7 #23 C6 37 37 1 37 0 -63.578 0.002 0.000 0.000 0.200 C19 C14 #35 C7 #23 C8 37 37 1 37 0 63.717 0.002 0.000 0.000 0.200 C19 C14 #35 C15 #36 C20 37 37 37 3 0 -179.905 0.000 0.000 7.000 0.000 C19 C14 #35 C15 #36 C16 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 O4 C20 #8 C15 #36 C14 6 3 37 37 1 -0.142 0.000 0.000 1.743 0.000 O4 C20 #8 C15 #36 C16 6 3 37 37 1 179.955 0.000 0.000 1.743 0.000 O4 C7 #23 C6 #21 C1 6 1 37 37 0 -139.977 0.113 0.000 0.000 0.150 O4 C7 #23 C6 #21 C5 6 1 37 37 0 42.467 0.029 0.000 0.000 0.150 O4 C7 #23 C8 #25 C9 6 1 37 37 0 -42.225 0.030 0.000 0.000 0.150 O4 C7 #23 C8 #25 C13 6 1 37 37 0 140.151 0.112 0.000 0.000 0.150 O4 C7 #23 C14 #35 C15 6 1 37 37 5 -0.030 0.000 0.000 0.000 0.000 C20 O4 #7 C7 #23 C6 3 6 1 37 0 -119.123 0.200 0.000 0.000 0.200 C20 O4 #7 C7 #23 C8 3 6 1 37 0 118.905 0.200 0.000 0.000 0.200 C20 O4 #7 C7 #23 C14 3 6 1 37 5 -0.061 0.400 0.000 -0.200 0.400 C20 C15 #36 C14 #35 C7 3 37 37 1 5 0.105 0.000 0.000 6.000 0.000 C20 C15 #36 C16 #37 H9 3 37 37 5 0 -0.129 0.000 0.000 7.000 0.000 O5 C20 #8 O4 #7 C7 7 3 6 1 0 -179.596 0.000 0.682 7.184 -0.935 O5 C20 #8 C15 #36 C14 7 3 37 37 1 179.580 0.000 0.000 2.256 0.000 O5 C20 #8 C15 #36 C16 7 3 37 37 1 -0.323 0.000 0.000 2.256 0.000 H1 O1 #1 C3 #15 C2 29 6 37 37 0 1.893 0.003 0.000 2.801 0.000 H1 O1 #1 C3 #15 C4 29 6 37 37 0 -178.074 0.003 0.000 2.801 0.000 C1 O3 #5 C13 #34 C8 37 6 37 37 0 -16.455 0.257 0.000 3.200 0.000 C1 O3 #5 C13 #34 C12 37 6 37 37 0 163.876 0.247 0.000 3.200 0.000 C1 C2 #13 C3 #15 C4 37 37 37 37 0 0.212 0.000 0.000 7.000 0.000 C1 C6 #21 C5 #19 C4 37 37 37 37 0 -0.252 0.000 0.000 7.000 0.000 C1 C6 #21 C5 #19 H5 37 37 37 5 0 179.806 0.000 0.000 7.000 0.000 C1 C6 #21 C7 #23 C8 37 37 1 37 0 -20.154 0.149 0.000 0.000 0.200 C1 C6 #21 C7 #23 C14 37 37 1 37 0 107.309 0.179 0.000 0.000 0.200 H2 O2 #3 C11 #31 C10 29 6 37 37 0 1.796 0.003 0.000 2.801 0.000 H2 O2 #3 C11 #31 C12 29 6 37 37 0 -178.135 0.003 0.000 2.801 0.000 C2 C1 #11 O3 #5 C13 37 37 6 37 0 -163.850 0.248 0.000 3.200 0.000 C2 C1 #11 C6 #21 C5 37 37 37 37 0 0.717 0.001 0.000 7.000 0.000 C2 C1 #11 C6 #21 C7 37 37 37 1 0 -176.938 0.020 0.000 7.000 0.000 C2 C3 #15 C4 #17 H4 37 37 37 5 0 -179.853 0.000 0.000 7.000 0.000 C2 C3 #15 C4 #17 C5 37 37 37 37 0 0.244 0.000 0.000 7.000 0.000 H3 C2 #13 C1 #11 C6 5 37 37 37 0 179.708 0.000 0.000 7.000 0.000 H3 C2 #13 C3 #15 C4 5 37 37 37 0 179.795 0.000 0.000 7.000 0.000 C3 C2 #13 C1 #11 C6 37 37 37 37 0 -0.702 0.001 0.000 7.000 0.000 C3 C4 #17 C5 #19 H5 37 37 37 5 0 179.721 0.000 0.000 7.000 0.000 C3 C4 #17 C5 #19 C6 37 37 37 37 0 -0.222 0.000 0.000 7.000 0.000 H4 C4 #17 C5 #19 H5 5 37 37 5 0 -0.182 0.000 0.000 7.000 0.000 H4 C4 #17 C5 #19 C6 5 37 37 37 0 179.875 0.000 0.000 7.000 0.000 C4 C5 #19 C6 #21 C7 37 37 37 1 0 177.319 0.015 0.000 7.000 0.000 H5 C5 #19 C6 #21 C7 5 37 37 1 0 -2.623 0.015 0.000 7.000 0.000 C5 C6 #21 C7 #23 C8 37 37 1 37 0 162.290 0.040 0.000 0.000 0.200 C5 C6 #21 C7 #23 C14 37 37 1 37 0 -70.247 0.014 0.000 0.000 0.200 H6 C9 #27 C8 #25 C7 5 37 37 1 0 2.614 0.015 0.000 7.000 0.000 H6 C9 #27 C8 #25 C13 5 37 37 37 0 -179.750 0.000 0.000 7.000 0.000 H6 C9 #27 C10 #29 H7 5 37 37 5 0 0.161 0.000 0.000 7.000 0.000 H6 C9 #27 C10 #29 C11 5 37 37 37 0 -179.635 0.000 0.000 7.000 0.000 C6 C1 #11 O3 #5 C13 37 37 6 37 0 16.557 0.260 0.000 3.200 0.000 C6 C7 #23 C8 #25 C9 37 1 37 37 0 -162.130 0.041 0.000 0.000 0.200 C6 C7 #23 C8 #25 C13 37 1 37 37 0 20.246 0.149 0.000 0.000 0.200 C6 C7 #23 C14 #35 C15 37 1 37 37 0 116.411 0.198 0.000 0.000 0.200 H7 C10 #29 C9 #27 C8 5 37 37 37 0 -179.861 0.000 0.000 7.000 0.000 H7 C10 #29 C11 #31 C12 5 37 37 37 0 179.861 0.000 0.000 7.000 0.000 C7 O4 #7 C20 #8 C15 1 6 3 37 2 0.125 0.000 0.000 5.500 0.000 C7 C8 #25 C9 #27 C10 1 37 37 37 0 -177.364 0.015 0.000 7.000 0.000 C7 C8 #25 C13 #34 C12 1 37 37 37 0 176.821 0.022 0.000 7.000 0.000 C7 C14 #35 C19 #6 H12 1 37 37 5 0 0.020 0.000 0.000 7.000 0.000 C7 C14 #35 C15 #36 C16 1 37 37 37 0 -179.986 0.000 0.000 7.000 0.000 H8 C12 #33 C11 #31 C10 5 37 37 37 0 -179.691 0.000 0.000 7.000 0.000 H8 C12 #33 C13 #34 C8 5 37 37 37 0 -179.676 0.000 0.000 7.000 0.000 C8 C7 #23 C14 #35 C15 37 1 37 37 0 -116.294 0.198 0.000 0.000 0.200 C8 C9 #27 C10 #29 C11 37 37 37 37 0 0.344 0.000 0.000 7.000 0.000 C8 C13 #34 C12 #33 C11 37 37 37 37 0 0.905 0.002 0.000 7.000 0.000 H9 C16 #37 C17 #2 H10 5 37 37 5 0 -0.027 0.000 0.000 7.000 0.000 H9 C16 #37 C15 #36 C14 5 37 37 37 0 179.981 0.000 0.000 7.000 0.000 C9 C8 #25 C7 #23 C14 37 37 1 37 0 70.392 0.014 0.000 0.000 0.200 C9 C8 #25 C13 #34 C12 37 37 37 37 0 -0.897 0.002 0.000 7.000 0.000 C9 C10 #29 C11 #31 C12 37 37 37 37 0 -0.347 0.000 0.000 7.000 0.000 H10 C17 #2 C18 #4 H11 5 37 37 5 0 -0.012 0.000 0.000 7.000 0.000 H10 C17 #2 C16 #37 C15 5 37 37 37 0 179.943 0.000 0.000 7.000 0.000 C10 C9 #27 C8 #25 C13 37 37 37 37 0 0.272 0.000 0.000 7.000 0.000 C10 C11 #31 C12 #33 C13 37 37 37 37 0 -0.270 0.000 0.000 7.000 0.000 H11 C18 #4 C17 #2 C16 5 37 37 37 0 179.949 0.000 0.000 7.000 0.000 H11 C18 #4 C19 #6 H12 5 37 37 5 0 0.023 0.000 0.000 7.000 0.000 H11 C18 #4 C19 #6 C14 5 37 37 37 0 -179.934 0.000 0.000 7.000 0.000 H12 C19 #6 C14 #35 C15 5 37 37 37 0 -179.968 0.000 0.000 7.000 0.000 C13 C8 #25 C7 #23 C14 37 37 1 37 0 -107.232 0.178 0.000 0.000 0.200 TOTAL TORSION STRAIN ENERGY = 3.4159 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 23.774 51.765 105.627 -53.863 -28.003 0.012 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C19 #6 O3 #5 4.015 -0.062 0.048 -0.110 2.022 3.936 0.063 O4 #7 O3 #5 4.122 -0.047 0.011 -0.058 5.647 3.558 0.076 O4 #7 C19 #6 3.675 -0.047 0.149 -0.196 4.313 3.936 0.063 C20 #8 C17 #2 3.775 -0.042 0.186 -0.228 -6.191 4.095 0.067 C20 #8 C18 #4 4.185 -0.065 0.051 -0.116 -7.454 4.095 0.067 C20 #8 C19 #6 3.624 0.008 0.304 -0.297 -6.444 4.095 0.067 O5 #9 C17 #2 4.406 -0.043 0.013 -0.056 6.372 3.916 0.061 C1 #11 O1 #1 3.666 -0.046 0.153 -0.199 -2.944 3.936 0.063 C1 #11 C19 #6 3.855 -0.040 0.195 -0.235 -1.052 4.193 0.068 C1 #11 O4 #7 3.614 -0.036 0.182 -0.219 -2.411 3.936 0.063 C1 #11 C20 #8 4.691 -0.043 0.011 -0.055 3.662 4.095 0.067 C2 #13 H1 #10 2.417 0.943 1.513 -0.571 -6.813 3.403 0.031 H3 #14 O1 #1 2.674 0.191 0.481 -0.290 -7.302 3.325 0.035 H3 #14 O3 #5 2.545 0.416 0.815 -0.399 -2.375 3.325 0.035 H3 #14 H1 #10 2.268 0.095 0.259 -0.163 9.671 2.792 0.021 C3 #15 O3 #5 3.628 -0.039 0.174 -0.213 -0.922 3.936 0.063 H4 #16 O1 #1 2.581 0.340 0.705 -0.365 -7.562 3.325 0.035 H4 #16 C1 #11 3.872 -0.024 0.019 -0.043 1.048 3.793 0.025 H4 #16 C2 #13 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 C4 #17 O3 #5 4.158 -0.057 0.031 -0.088 1.953 3.936 0.063 C4 #17 O4 #7 4.249 -0.053 0.023 -0.076 4.982 3.936 0.063 C4 #17 H1 #10 3.164 -0.022 0.078 -0.101 -5.231 3.403 0.031 C4 #17 C1 #11 2.785 4.091 5.982 -1.892 -1.087 4.193 0.068 C4 #17 H3 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #18 O4 #7 2.673 0.192 0.483 -0.291 -7.865 3.325 0.035 H5 #18 C20 #8 3.014 0.080 0.265 -0.185 10.304 3.633 0.027 H5 #18 C1 #11 3.408 -0.005 0.093 -0.099 0.891 3.793 0.025 H5 #18 C2 #13 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H5 #18 C3 #15 3.385 -0.002 0.101 -0.103 0.897 3.793 0.025 H5 #18 H4 #16 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 C5 #19 O1 #1 3.637 -0.041 0.169 -0.210 5.396 3.936 0.063 C5 #19 O3 #5 3.697 -0.051 0.138 -0.189 1.645 3.936 0.063 C5 #19 C19 #6 3.977 -0.059 0.132 -0.192 1.856 4.193 0.068 C5 #19 O4 #7 2.896 1.247 2.160 -0.913 5.453 3.936 0.063 C5 #19 C20 #8 3.587 0.027 0.344 -0.317 -8.679 4.095 0.067 C5 #19 O5 #9 4.452 -0.041 0.011 -0.052 6.306 3.916 0.061 C5 #19 C2 #13 2.791 4.009 5.876 -1.867 1.972 4.193 0.068 C5 #19 H3 #14 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H6 #20 O4 #7 2.664 0.204 0.501 -0.297 -7.891 3.325 0.035 H6 #20 C20 #8 3.002 0.088 0.278 -0.190 10.344 3.633 0.027 C6 #21 O1 #1 4.165 -0.056 0.030 -0.087 6.020 3.936 0.063 C6 #21 C18 #4 4.526 -0.057 0.025 -0.082 1.562 4.193 0.068 C6 #21 C19 #6 3.262 0.633 1.324 -0.691 1.619 4.193 0.068 C6 #21 C20 #8 3.386 0.210 0.670 -0.460 -6.592 4.095 0.067 C6 #21 O5 #9 4.463 -0.041 0.011 -0.052 6.019 3.916 0.061 C6 #21 H3 #14 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025 C6 #21 C3 #15 2.802 3.860 5.682 -1.821 -1.034 4.193 0.068 C6 #21 H4 #16 3.421 -0.007 0.089 -0.096 -1.545 3.793 0.025 H7 #22 O2 #3 2.675 0.190 0.480 -0.290 -7.301 3.325 0.035 H7 #22 H2 #12 2.267 0.096 0.260 -0.164 9.675 2.792 0.021 H7 #22 H6 #20 2.450 0.072 0.222 -0.151 2.242 2.970 0.022 C7 #23 C17 #2 4.253 -0.062 0.038 -0.100 -8.224 4.075 0.067 C7 #23 C18 #4 3.844 -0.056 0.139 -0.195 -6.816 4.075 0.067 C7 #23 O3 #5 2.894 0.771 1.526 -0.755 -9.917 3.771 0.068 C7 #23 O5 #9 3.516 -0.053 0.148 -0.202 -28.285 3.747 0.067 C7 #23 C2 #13 3.811 -0.051 0.154 -0.206 -6.874 4.075 0.067 C7 #23 C3 #15 4.317 -0.060 0.032 -0.091 4.457 4.075 0.067 C7 #23 C4 #17 3.841 -0.055 0.140 -0.196 -6.822 4.075 0.067 C7 #23 H5 #18 2.800 0.261 0.546 -0.286 9.312 3.599 0.028 C7 #23 H6 #20 2.798 0.264 0.552 -0.287 9.321 3.599 0.028 H8 #24 O2 #3 2.580 0.341 0.707 -0.365 -7.564 3.325 0.035 H8 #24 O3 #5 2.564 0.374 0.755 -0.381 -2.358 3.325 0.035 H8 #24 C1 #11 3.909 -0.024 0.017 -0.040 1.038 3.793 0.025 C8 #25 O2 #3 4.164 -0.056 0.030 -0.087 6.022 3.936 0.063 C8 #25 C18 #4 4.526 -0.057 0.025 -0.082 1.562 4.193 0.068 C8 #25 C19 #6 3.263 0.631 1.321 -0.690 1.618 4.193 0.068 C8 #25 C20 #8 3.383 0.214 0.678 -0.463 -6.598 4.095 0.067 C8 #25 O5 #9 4.455 -0.041 0.011 -0.052 6.029 3.916 0.061 C8 #25 C1 #11 2.808 3.778 5.574 -1.796 -1.032 4.193 0.068 C8 #25 C2 #13 4.196 -0.068 0.067 -0.135 1.683 4.193 0.068 C8 #25 C5 #19 3.826 -0.033 0.214 -0.247 1.383 4.193 0.068 C8 #25 H7 #22 3.416 -0.007 0.091 -0.097 -1.547 3.793 0.025 C8 #25 H8 #24 3.415 -0.006 0.091 -0.097 -1.547 3.793 0.025 H9 #26 C18 #4 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025 H9 #26 C19 #6 3.912 -0.024 0.016 -0.040 -1.886 3.793 0.025 H9 #26 C20 #8 2.854 0.221 0.484 -0.263 8.155 3.633 0.027 H9 #26 O5 #9 2.878 0.013 0.182 -0.169 -9.696 3.280 0.036 C9 #27 O2 #3 3.665 -0.046 0.154 -0.200 5.355 3.936 0.063 C9 #27 O3 #5 3.698 -0.051 0.138 -0.188 1.645 3.936 0.063 C9 #27 C19 #6 3.981 -0.060 0.131 -0.190 1.854 4.193 0.068 C9 #27 O4 #7 2.892 1.265 2.185 -0.920 5.460 3.936 0.063 C9 #27 C20 #8 3.581 0.030 0.351 -0.320 -8.694 4.095 0.067 C9 #27 O5 #9 4.437 -0.042 0.012 -0.054 6.328 3.916 0.061 C9 #27 C1 #11 4.205 -0.068 0.065 -0.133 -0.966 4.193 0.068 C9 #27 C6 #21 3.826 -0.033 0.213 -0.246 1.383 4.193 0.068 C9 #27 H8 #24 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H10 #28 C19 #6 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H10 #28 H9 #26 2.504 0.043 0.174 -0.131 2.194 2.970 0.022 C10 #29 O3 #5 4.163 -0.056 0.030 -0.087 1.951 3.936 0.063 C10 #29 O4 #7 4.247 -0.053 0.023 -0.076 4.984 3.936 0.063 C10 #29 H2 #12 2.415 0.952 1.525 -0.574 -6.819 3.403 0.031 C10 #29 C7 #23 3.845 -0.056 0.139 -0.195 -6.815 4.075 0.067 C10 #29 H8 #24 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H11 #30 H10 #28 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 C11 #31 O3 #5 3.629 -0.039 0.173 -0.213 -0.921 3.936 0.063 C11 #31 C1 #11 4.749 -0.047 0.013 -0.060 0.471 4.193 0.068 C11 #31 H6 #20 3.385 -0.002 0.101 -0.103 0.897 3.793 0.025 C11 #31 C7 #23 4.317 -0.060 0.032 -0.091 4.457 4.075 0.067 C11 #31 C8 #25 2.801 3.874 5.700 -1.826 -1.034 4.193 0.068 H12 #32 C17 #2 3.423 -0.008 0.088 -0.096 -1.613 3.793 0.025 H12 #32 O3 #5 3.412 -0.034 0.025 -0.060 -2.374 3.325 0.035 H12 #32 C1 #11 3.450 -0.011 0.080 -0.091 1.174 3.793 0.025 H12 #32 C6 #21 3.270 0.023 0.152 -0.129 -2.153 3.793 0.025 H12 #32 C7 #23 2.936 0.117 0.328 -0.211 8.890 3.599 0.028 H12 #32 C8 #25 3.272 0.023 0.151 -0.128 -2.151 3.793 0.025 H12 #32 H11 #30 2.488 0.050 0.187 -0.136 2.208 2.970 0.022 C12 #33 C1 #11 3.591 0.083 0.454 -0.372 -0.846 4.193 0.068 C12 #33 H2 #12 3.164 -0.022 0.078 -0.101 -5.230 3.403 0.031 C12 #33 C2 #13 4.645 -0.051 0.018 -0.069 1.591 4.193 0.068 C12 #33 H6 #20 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 C12 #33 C6 #21 4.194 -0.068 0.068 -0.135 1.684 4.193 0.068 C12 #33 H7 #22 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 C12 #33 C7 #23 3.808 -0.051 0.156 -0.207 -6.880 4.075 0.067 C12 #33 C9 #27 2.786 4.076 5.963 -1.887 1.976 4.193 0.068 C13 #34 O2 #3 3.637 -0.041 0.169 -0.210 -2.968 3.936 0.063 C13 #34 C19 #6 3.854 -0.040 0.195 -0.235 -1.053 4.193 0.068 C13 #34 O4 #7 3.613 -0.036 0.183 -0.219 -2.412 3.936 0.063 C13 #34 C20 #8 4.689 -0.044 0.011 -0.055 3.664 4.095 0.067 C13 #34 C2 #13 3.591 0.083 0.454 -0.372 -0.846 4.193 0.068 C13 #34 H3 #14 3.890 -0.024 0.018 -0.042 1.043 3.793 0.025 C13 #34 C3 #15 4.748 -0.047 0.013 -0.060 0.471 4.193 0.068 C13 #34 C5 #19 4.204 -0.068 0.066 -0.133 -0.966 4.193 0.068 C13 #34 H6 #20 3.407 -0.005 0.093 -0.099 0.891 3.793 0.025 C13 #34 C6 #21 2.808 3.785 5.583 -1.798 -1.032 4.193 0.068 C13 #34 H7 #22 3.877 -0.024 0.019 -0.043 1.046 3.793 0.025 C13 #34 C10 #29 2.791 4.008 5.875 -1.867 -1.085 4.193 0.068 C13 #34 H12 #32 3.450 -0.011 0.080 -0.091 1.174 3.793 0.025 C14 #35 C17 #2 2.778 4.204 6.130 -1.926 1.896 4.193 0.068 C14 #35 O3 #5 3.813 -0.060 0.094 -0.154 2.035 3.936 0.063 C14 #35 O5 #9 3.477 0.002 0.266 -0.264 5.776 3.916 0.061 C14 #35 C1 #11 3.474 0.204 0.664 -0.460 -0.837 4.193 0.068 C14 #35 C2 #13 4.662 -0.051 0.017 -0.068 1.517 4.193 0.068 C14 #35 C4 #17 4.466 -0.060 0.030 -0.090 1.583 4.193 0.068 C14 #35 H5 #18 3.194 0.050 0.200 -0.150 -2.203 3.793 0.025 C14 #35 C5 #19 3.207 0.808 1.578 -0.770 1.646 4.193 0.068 C14 #35 H6 #20 3.193 0.050 0.201 -0.150 -2.204 3.793 0.025 C14 #35 H9 #26 3.408 -0.005 0.093 -0.099 -1.550 3.793 0.025 C14 #35 C9 #27 3.209 0.801 1.568 -0.767 1.645 4.193 0.068 C14 #35 H10 #28 3.865 -0.024 0.019 -0.043 -1.826 3.793 0.025 C14 #35 C10 #29 4.470 -0.060 0.030 -0.089 1.581 4.193 0.068 C14 #35 H11 #30 3.383 -0.002 0.102 -0.104 -1.562 3.793 0.025 C14 #35 C12 #33 4.657 -0.051 0.017 -0.068 1.519 4.193 0.068 C14 #35 C13 #34 3.473 0.206 0.667 -0.461 -0.837 4.193 0.068 C15 #36 C18 #4 2.746 4.680 6.750 -2.069 -1.152 4.193 0.068 C15 #36 C1 #11 4.617 -0.053 0.019 -0.072 0.506 4.193 0.068 C15 #36 H5 #18 3.307 0.014 0.134 -0.120 1.279 3.793 0.025 C15 #36 C5 #19 3.741 -0.005 0.280 -0.285 -1.133 4.193 0.068 C15 #36 H6 #20 3.303 0.014 0.135 -0.121 1.280 3.793 0.025 C15 #36 C6 #21 3.417 0.288 0.800 -0.512 -0.889 4.193 0.068 C15 #36 C8 #25 3.416 0.289 0.802 -0.513 -0.889 4.193 0.068 C15 #36 C9 #27 3.741 -0.005 0.281 -0.285 -1.133 4.193 0.068 C15 #36 H10 #28 3.370 0.001 0.107 -0.106 0.942 3.793 0.025 C15 #36 H11 #30 3.835 -0.024 0.021 -0.046 1.105 3.793 0.025 C15 #36 H12 #32 3.391 -0.003 0.099 -0.102 0.936 3.793 0.025 C15 #36 C13 #34 4.615 -0.053 0.019 -0.072 0.506 4.193 0.068 C16 #37 C19 #6 2.827 3.541 5.264 -1.723 1.948 4.193 0.068 C16 #37 O4 #7 3.617 -0.037 0.181 -0.218 4.381 3.936 0.063 C16 #37 O5 #9 3.035 0.601 1.237 -0.636 6.903 3.916 0.061 C16 #37 C5 #19 4.830 -0.043 0.011 -0.054 1.531 4.193 0.068 C16 #37 C6 #21 4.652 -0.051 0.018 -0.069 1.520 4.193 0.068 C16 #37 C7 #23 3.676 -0.020 0.240 -0.260 -7.123 4.075 0.067 C16 #37 C8 #25 4.652 -0.051 0.018 -0.069 1.520 4.193 0.068 C16 #37 C9 #27 4.830 -0.043 0.011 -0.054 1.531 4.193 0.068 C16 #37 H11 #30 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 C16 #37 H12 #32 3.914 -0.024 0.016 -0.040 -1.885 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-ETHOXY-5,6,7,8-TETRAHYDRO-1-HYDROXYISOQUINOLINE-4-CARBONI 981051408 New Structure Name/Conformational Index: CUGBEL RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 10 SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 C=C C9 #9 C=ON N10 #10 NC=O O11 #11 OC=C C12 #12 CR C13 #13 CR C14 #14 CSP N15 #15 NSP O16 #16 O=CN H4 #17 HC H41 #18 HC H5 #19 HC H51 #20 HC H6 #21 HC H61 #22 HC H7 #23 HC H71 #24 HC H10 #25 HNCO H12 #26 HC H121 #27 HC H13 #28 HC H131 #29 HC H132 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 2 C9 #9 3 N10 #10 10 O11 #11 6 C12 #12 1 C13 #13 1 C14 #14 4 N15 #15 42 O16 #16 7 H4 #17 5 H41 #18 5 H5 #19 5 H51 #20 5 H6 #21 5 H61 #22 5 H7 #23 5 H71 #24 5 H10 #25 28 H12 #26 5 H121 #27 5 H13 #28 5 H131 #29 5 H132 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N10 #10 0.000 O11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 N15 #15 0.000 O16 #16 0.000 H4 #17 0.000 H41 #18 0.000 H5 #19 0.000 H51 #20 0.000 H6 #21 0.000 H61 #22 0.000 H7 #23 0.000 H71 #24 0.000 H10 #25 0.000 H12 #26 0.000 H121 #27 0.000 H13 #28 0.000 H131 #29 0.000 H132 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.186 C2 #2 0.065 C3 #3 -0.138 C4 #4 0.138 C5 #5 0.000 C6 #6 0.000 C7 #7 0.138 C8 #8 -0.124 C9 #9 0.616 N10 #10 -0.539 O11 #11 -0.357 C12 #12 0.280 C13 #13 0.000 C14 #14 0.492 N15 #15 -0.557 O16 #16 -0.570 H4 #17 0.000 H41 #18 0.000 H5 #19 0.000 H51 #20 0.000 H6 #21 0.000 H61 #22 0.000 H7 #23 0.000 H71 #24 0.000 H10 #25 0.370 H12 #26 0.000 H121 #27 0.000 H13 #28 0.000 H131 #29 0.000 H132 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -6.31515 Bond Stretching 2.23452 Angle Bending 5.28145 Out-of-Plane Bending 0.01082 Stretch-Bend 0.26033 Bond Torsion Rotatable Bonds 2.40140 Ring Bonds -9.32948 Total Torsion -6.92807 Nonbonded vdW Repulsion 55.42766 vdW Attraction -30.36725 Net vdW 25.06041 Electrostatic -32.23461 RMS gradient = 4.45E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.347 1.333 0.014 0.135 9.505 C1 #1 N10 #10 2 10 0 1.367 1.362 0.005 0.009 6.329 C1 #1 O11 #11 2 6 0 1.375 1.373 0.002 0.001 5.520 C2 #2 C3 #3 2 2 1 1.469 1.430 0.039 0.534 5.310 C2 #2 C14 #14 2 4 1 1.428 1.415 0.013 0.066 5.657 C3 #3 C4 #4 2 1 0 1.515 1.482 0.033 0.332 4.539 C3 #3 C8 #8 2 2 0 1.352 1.333 0.019 0.238 9.505 C4 #4 C5 #5 1 1 0 1.532 1.508 0.024 0.165 4.258 C4 #4 H4 #17 1 5 0 1.098 1.093 0.005 0.007 4.766 C4 #4 H41 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #5 C6 #6 1 1 0 1.522 1.508 0.014 0.062 4.258 C5 #5 H5 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #5 H51 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 C6 #6 C7 #7 1 1 0 1.529 1.508 0.021 0.127 4.258 C6 #6 H6 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #6 H61 #22 1 5 0 1.098 1.093 0.005 0.007 4.766 C7 #7 C8 #8 1 2 0 1.504 1.482 0.022 0.147 4.539 C7 #7 H7 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #7 H71 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #8 C9 #9 2 3 1 1.496 1.468 0.028 0.248 4.565 C9 #9 N10 #10 3 10 0 1.368 1.369 -0.001 0.000 5.829 C9 #9 O16 #16 3 7 0 1.225 1.222 0.003 0.010 12.950 N10 #10 H10 #25 10 28 0 1.011 1.015 -0.004 0.007 6.663 O11 #11 C12 #12 6 1 0 1.433 1.418 0.015 0.075 5.047 C12 #12 C13 #13 1 1 0 1.517 1.508 0.009 0.024 4.258 C12 #12 H12 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C12 #12 H121 #27 1 5 0 1.096 1.093 0.003 0.004 4.766 C13 #13 H13 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #13 H131 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C13 #13 H132 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C14 #14 N15 #15 4 42 0 1.161 1.160 0.001 0.001 16.582 TOTAL BOND STRAIN ENERGY = 2.2345 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N10 2 2 10 0 120.817 120.828 -0.011 0.000 1.003 C2 C1 #1 O11 2 2 6 0 123.710 121.267 2.443 0.144 1.117 N10 C1 #1 O11 10 2 6 0 115.345 115.921 -0.576 0.010 1.311 C1 C2 #2 C3 2 2 2 1 118.983 121.550 -2.567 0.110 0.747 C1 C2 #2 C14 2 2 4 1 120.144 121.053 -0.909 0.016 0.902 C3 C2 #2 C14 2 2 4 2 120.873 119.794 1.079 0.023 0.889 C2 C3 #3 C4 2 2 1 1 118.692 116.929 1.763 0.046 0.684 C2 C3 #3 C8 2 2 2 1 120.197 121.550 -1.353 0.030 0.747 C4 C3 #3 C8 1 2 2 0 121.111 122.141 -1.030 0.016 0.672 C3 C4 #4 C5 2 1 1 0 113.788 109.445 4.343 0.295 0.736 C3 C4 #4 H4 2 1 5 0 108.560 110.292 -1.732 0.042 0.632 C3 C4 #4 H41 2 1 5 0 110.599 110.292 0.307 0.001 0.632 C5 C4 #4 H4 1 1 5 0 108.953 110.549 -1.596 0.036 0.636 C5 C4 #4 H41 1 1 5 0 107.409 110.549 -3.140 0.140 0.636 H4 C4 #4 H41 5 1 5 0 107.331 108.836 -1.505 0.026 0.516 C4 C5 #5 C6 1 1 1 0 111.222 109.608 1.614 0.048 0.851 C4 C5 #5 H5 1 1 5 0 109.591 110.549 -0.958 0.013 0.636 C4 C5 #5 H51 1 1 5 0 109.563 110.549 -0.986 0.014 0.636 C6 C5 #5 H5 1 1 5 0 110.105 110.549 -0.444 0.003 0.636 C6 C5 #5 H51 1 1 5 0 109.416 110.549 -1.133 0.018 0.636 H5 C5 #5 H51 5 1 5 0 106.842 108.836 -1.994 0.046 0.516 C5 C6 #6 C7 1 1 1 0 110.867 109.608 1.259 0.029 0.851 C5 C6 #6 H6 1 1 5 0 110.160 110.549 -0.389 0.002 0.636 C5 C6 #6 H61 1 1 5 0 109.463 110.549 -1.086 0.017 0.636 C7 C6 #6 H6 1 1 5 0 109.672 110.549 -0.877 0.011 0.636 C7 C6 #6 H61 1 1 5 0 109.689 110.549 -0.860 0.010 0.636 H6 C6 #6 H61 5 1 5 0 106.907 108.836 -1.929 0.043 0.516 C6 C7 #7 C8 1 1 2 0 112.936 109.445 3.491 0.192 0.736 C6 C7 #7 H7 1 1 5 0 109.330 110.549 -1.219 0.021 0.636 C6 C7 #7 H71 1 1 5 0 108.221 110.549 -2.328 0.077 0.636 C8 C7 #7 H7 2 1 5 0 108.517 110.292 -1.775 0.044 0.632 C8 C7 #7 H71 2 1 5 0 110.505 110.292 0.213 0.001 0.632 H7 C7 #7 H71 5 1 5 0 107.168 108.836 -1.668 0.032 0.516 C3 C8 #8 C7 2 2 1 0 124.076 122.141 1.935 0.054 0.672 C3 C8 #8 C9 2 2 3 1 119.662 111.297 8.365 0.787 0.545 C7 C8 #8 C9 1 2 3 1 116.256 116.104 0.152 0.000 0.698 C8 C9 #9 N10 2 3 10 1 115.815 111.721 4.094 0.372 1.042 C8 C9 #9 O16 2 3 7 1 122.261 122.623 -0.362 0.003 0.936 N10 C9 #9 O16 10 3 7 0 121.924 127.152 -5.228 0.563 0.907 C1 N10 #10 C9 2 10 3 0 124.472 120.703 3.769 0.303 1.000 C1 N10 #10 H10 2 10 28 0 119.121 118.553 0.568 0.004 0.638 C9 N10 #10 H10 3 10 28 0 116.351 120.277 -3.926 0.200 0.575 C1 O11 #11 C12 2 6 1 0 111.490 103.614 7.876 1.243 0.967 O11 C12 #12 C13 6 1 1 0 108.058 108.133 -0.075 0.000 0.992 O11 C12 #12 H12 6 1 5 0 110.331 108.577 1.754 0.052 0.781 O11 C12 #12 H121 6 1 5 0 110.191 108.577 1.614 0.044 0.781 C13 C12 #12 H12 1 1 5 0 109.491 110.549 -1.058 0.016 0.636 C13 C12 #12 H121 1 1 5 0 109.516 110.549 -1.033 0.015 0.636 H12 C12 #12 H121 5 1 5 0 109.235 108.836 0.399 0.002 0.516 C12 C13 #13 H13 1 1 5 0 110.610 110.549 0.061 0.000 0.636 C12 C13 #13 H131 1 1 5 0 110.585 110.549 0.036 0.000 0.636 C12 C13 #13 H132 1 1 5 0 110.898 110.549 0.349 0.002 0.636 H13 C13 #13 H131 5 1 5 0 106.941 108.836 -1.895 0.041 0.516 H13 C13 #13 H132 5 1 5 0 108.857 108.836 0.021 0.000 0.516 H131 C13 #13 H132 5 1 5 0 108.841 108.836 0.005 0.000 0.516 C2 C14 #14 N15 2 4 42 1 178.408 180.000 -1.592 0.026 0.474 TOTAL ANGLE STRAIN ENERGY = 5.2814 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N10 2 2 10 0 120.817 -0.011 0.014 0.000 0.300 N10 C1 #1 C2 10 2 2 0 120.817 -0.011 0.005 0.000 0.300 C2 C1 #1 O11 2 2 6 0 123.710 2.443 0.014 0.010 0.118 O11 C1 #1 C2 6 2 2 0 123.710 2.443 0.002 0.006 0.576 N10 C1 #1 O11 10 2 6 0 115.345 -0.576 0.005 -0.002 0.300 O11 C1 #1 N10 6 2 10 0 115.345 -0.576 0.002 -0.001 0.300 C1 C2 #2 C3 2 2 2 1 118.983 -2.567 0.014 -0.020 0.219 C3 C2 #2 C1 2 2 2 1 118.983 -2.567 0.039 -0.063 0.250 C1 C2 #2 C14 2 2 4 2 120.144 -0.909 0.014 -0.010 0.300 C14 C2 #2 C1 4 2 2 2 120.144 -0.909 0.013 -0.009 0.300 C3 C2 #2 C14 2 2 4 3 120.873 1.079 0.039 0.032 0.300 C14 C2 #2 C3 4 2 2 3 120.873 1.079 0.013 0.010 0.300 C2 C3 #3 C4 2 2 1 2 118.692 1.763 0.039 0.046 0.269 C4 C3 #3 C2 1 2 2 2 118.692 1.763 0.033 0.032 0.222 C2 C3 #3 C8 2 2 2 1 120.197 -1.353 0.039 -0.033 0.250 C8 C3 #3 C2 2 2 2 1 120.197 -1.353 0.019 -0.014 0.219 C4 C3 #3 C8 1 2 2 0 121.111 -1.030 0.033 -0.017 0.203 C8 C3 #3 C4 2 2 1 0 121.111 -1.030 0.019 -0.010 0.207 C3 C4 #4 C5 2 1 1 0 113.788 4.343 0.033 0.071 0.197 C5 C4 #4 C3 1 1 2 0 113.788 4.343 0.024 0.035 0.136 C3 C4 #4 H4 2 1 5 0 108.560 -1.732 0.033 -0.034 0.234 H4 C4 #4 C3 5 1 2 0 108.560 -1.732 0.005 -0.002 0.088 C3 C4 #4 H41 2 1 5 0 110.599 0.307 0.033 0.006 0.234 H41 C4 #4 C3 5 1 2 0 110.599 0.307 0.004 0.000 0.088 C5 C4 #4 H4 1 1 5 0 108.953 -1.596 0.024 -0.022 0.227 H4 C4 #4 C5 5 1 1 0 108.953 -1.596 0.005 -0.001 0.070 C5 C4 #4 H41 1 1 5 0 107.409 -3.140 0.024 -0.042 0.227 H41 C4 #4 C5 5 1 1 0 107.409 -3.140 0.004 -0.002 0.070 H4 C4 #4 H41 5 1 5 0 107.331 -1.505 0.005 -0.002 0.115 H41 C4 #4 H4 5 1 5 0 107.331 -1.505 0.004 -0.002 0.115 C4 C5 #5 C6 1 1 1 0 111.222 1.614 0.024 0.020 0.206 C6 C5 #5 C4 1 1 1 0 111.222 1.614 0.014 0.012 0.206 C4 C5 #5 H5 1 1 5 0 109.591 -0.958 0.024 -0.013 0.227 H5 C5 #5 C4 5 1 1 0 109.591 -0.958 0.003 0.000 0.070 C4 C5 #5 H51 1 1 5 0 109.563 -0.986 0.024 -0.013 0.227 H51 C5 #5 C4 5 1 1 0 109.563 -0.986 0.005 -0.001 0.070 C6 C5 #5 H5 1 1 5 0 110.105 -0.444 0.014 -0.004 0.227 H5 C5 #5 C6 5 1 1 0 110.105 -0.444 0.003 0.000 0.070 C6 C5 #5 H51 1 1 5 0 109.416 -1.133 0.014 -0.009 0.227 H51 C5 #5 C6 5 1 1 0 109.416 -1.133 0.005 -0.001 0.070 H5 C5 #5 H51 5 1 5 0 106.842 -1.994 0.003 -0.002 0.115 H51 C5 #5 H5 5 1 5 0 106.842 -1.994 0.005 -0.003 0.115 C5 C6 #6 C7 1 1 1 0 110.867 1.259 0.014 0.009 0.206 C7 C6 #6 C5 1 1 1 0 110.867 1.259 0.021 0.014 0.206 C5 C6 #6 H6 1 1 5 0 110.160 -0.389 0.014 -0.003 0.227 H6 C6 #6 C5 5 1 1 0 110.160 -0.389 0.003 0.000 0.070 C5 C6 #6 H61 1 1 5 0 109.463 -1.086 0.014 -0.009 0.227 H61 C6 #6 C5 5 1 1 0 109.463 -1.086 0.005 -0.001 0.070 C7 C6 #6 H6 1 1 5 0 109.672 -0.877 0.021 -0.010 0.227 H6 C6 #6 C7 5 1 1 0 109.672 -0.877 0.003 0.000 0.070 C7 C6 #6 H61 1 1 5 0 109.689 -0.860 0.021 -0.010 0.227 H61 C6 #6 C7 5 1 1 0 109.689 -0.860 0.005 -0.001 0.070 H6 C6 #6 H61 5 1 5 0 106.907 -1.929 0.003 -0.002 0.115 H61 C6 #6 H6 5 1 5 0 106.907 -1.929 0.005 -0.003 0.115 C6 C7 #7 C8 1 1 2 0 112.936 3.491 0.021 0.025 0.136 C8 C7 #7 C6 2 1 1 0 112.936 3.491 0.022 0.037 0.197 C6 C7 #7 H7 1 1 5 0 109.330 -1.219 0.021 -0.014 0.227 H7 C7 #7 C6 5 1 1 0 109.330 -1.219 0.004 -0.001 0.070 C6 C7 #7 H71 1 1 5 0 108.221 -2.328 0.021 -0.028 0.227 H71 C7 #7 C6 5 1 1 0 108.221 -2.328 0.003 -0.001 0.070 C8 C7 #7 H7 2 1 5 0 108.517 -1.775 0.022 -0.023 0.234 H7 C7 #7 C8 5 1 2 0 108.517 -1.775 0.004 -0.002 0.088 C8 C7 #7 H71 2 1 5 0 110.505 0.213 0.022 0.003 0.234 H71 C7 #7 C8 5 1 2 0 110.505 0.213 0.003 0.000 0.088 H7 C7 #7 H71 5 1 5 0 107.168 -1.668 0.004 -0.002 0.115 H71 C7 #7 H7 5 1 5 0 107.168 -1.668 0.003 -0.002 0.115 C3 C8 #8 C7 2 2 1 0 124.076 1.935 0.019 0.019 0.207 C7 C8 #8 C3 1 2 2 0 124.076 1.935 0.022 0.021 0.203 C3 C8 #8 C9 2 2 3 2 119.662 8.365 0.019 0.062 0.155 C9 C8 #8 C3 3 2 2 2 119.662 8.365 0.028 0.067 0.112 C7 C8 #8 C9 1 2 3 2 116.256 0.152 0.022 0.002 0.244 C9 C8 #8 C7 3 2 1 2 116.256 0.152 0.028 0.003 0.292 C8 C9 #9 N10 2 3 10 1 115.815 4.094 0.028 0.087 0.298 N10 C9 #9 C8 10 3 2 1 115.815 4.094 -0.001 -0.003 0.600 C8 C9 #9 O16 2 3 7 1 122.261 -0.362 0.028 -0.006 0.214 O16 C9 #9 C8 7 3 2 1 122.261 -0.362 0.003 -0.002 0.794 N10 C9 #9 O16 10 3 7 0 121.924 -5.228 -0.001 0.002 0.353 O16 C9 #9 N10 7 3 10 0 121.924 -5.228 0.003 -0.033 0.771 C1 N10 #10 C9 2 10 3 0 124.472 3.769 0.005 0.013 0.300 C9 N10 #10 C1 3 10 2 0 124.472 3.769 -0.001 -0.001 0.300 C1 N10 #10 H10 2 10 28 0 119.121 0.568 0.005 0.002 0.300 H10 N10 #10 C1 28 10 2 0 119.121 0.568 -0.004 -0.001 0.100 C9 N10 #10 H10 3 10 28 0 116.351 -3.926 -0.001 0.001 0.137 H10 N10 #10 C9 28 10 3 0 116.351 -3.926 -0.004 0.002 0.066 C1 O11 #11 C12 2 6 1 0 111.490 7.876 0.002 0.012 0.375 C12 O11 #11 C1 1 6 2 0 111.490 7.876 0.015 0.045 0.157 O11 C12 #12 C13 6 1 1 0 108.058 -0.075 0.015 -0.001 0.417 C13 C12 #12 O11 1 1 6 0 108.058 -0.075 0.009 0.000 0.173 O11 C12 #12 H12 6 1 5 0 110.331 1.754 0.015 0.028 0.436 H12 C12 #12 O11 5 1 6 0 110.331 1.754 0.004 0.000 0.013 O11 C12 #12 H121 6 1 5 0 110.191 1.614 0.015 0.026 0.436 H121 C12 #12 O11 5 1 6 0 110.191 1.614 0.003 0.000 0.013 C13 C12 #12 H12 1 1 5 0 109.491 -1.058 0.009 -0.005 0.227 H12 C12 #12 C13 5 1 1 0 109.491 -1.058 0.004 -0.001 0.070 C13 C12 #12 H121 1 1 5 0 109.516 -1.033 0.009 -0.005 0.227 H121 C12 #12 C13 5 1 1 0 109.516 -1.033 0.003 -0.001 0.070 H12 C12 #12 H121 5 1 5 0 109.235 0.399 0.004 0.000 0.115 H121 C12 #12 H12 5 1 5 0 109.235 0.399 0.003 0.000 0.115 C12 C13 #13 H13 1 1 5 0 110.610 0.061 0.009 0.000 0.227 H13 C13 #13 C12 5 1 1 0 110.610 0.061 0.002 0.000 0.070 C12 C13 #13 H131 1 1 5 0 110.585 0.036 0.009 0.000 0.227 H131 C13 #13 C12 5 1 1 0 110.585 0.036 0.002 0.000 0.070 C12 C13 #13 H132 1 1 5 0 110.898 0.349 0.009 0.002 0.227 H132 C13 #13 C12 5 1 1 0 110.898 0.349 0.001 0.000 0.070 H13 C13 #13 H131 5 1 5 0 106.941 -1.895 0.002 -0.001 0.115 H131 C13 #13 H13 5 1 5 0 106.941 -1.895 0.002 -0.001 0.115 H13 C13 #13 H132 5 1 5 0 108.857 0.021 0.002 0.000 0.115 H132 C13 #13 H13 5 1 5 0 108.857 0.021 0.001 0.000 0.115 H131 C13 #13 H132 5 1 5 0 108.841 0.005 0.002 0.000 0.115 H132 C13 #13 H131 5 1 5 0 108.841 0.005 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2603 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N10 O11 #11 2 2 10 6 -3.588 0.006 0.020 C2 C1 O11 N10 #10 2 2 6 10 3.705 0.006 0.020 N10 C1 O11 C2 #2 10 2 6 2 -3.410 0.005 0.020 C1 C2 C3 C14 #14 2 2 2 4 0.000 0.000 0.020 C1 C2 C14 C3 #3 2 2 4 2 0.000 0.000 0.020 C3 C2 C14 C1 #1 2 2 4 2 0.000 0.000 0.020 C2 C3 C4 C8 #8 2 2 1 2 0.000 0.000 0.027 C2 C3 C8 C4 #4 2 2 2 1 0.000 0.000 0.027 C4 C3 C8 C2 #2 1 2 2 2 0.000 0.000 0.027 C3 C8 C7 C9 #9 2 2 1 3 -0.807 0.000 0.026 C3 C8 C9 C7 #7 2 2 3 1 0.769 0.000 0.026 C7 C8 C9 C3 #3 1 2 3 2 -0.745 0.000 0.026 C8 C9 N10 O16 #16 2 3 10 7 -0.221 0.000 0.116 C8 C9 O16 N10 #10 2 3 7 10 0.236 0.000 0.116 N10 C9 O16 C8 #8 10 3 7 2 -0.235 0.000 0.116 C1 N10 C9 H10 #25 2 10 3 28 -2.480 -0.003 -0.020 C1 N10 H10 C9 #9 2 10 28 3 2.340 -0.002 -0.020 C9 N10 H10 C1 #1 3 10 28 2 -2.281 -0.002 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0108 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 2 2 2 1 1 177.275 0.003 -0.418 2.089 -0.310 C1 C2 #2 C3 #3 C8 2 2 2 2 1 -2.677 0.970 0.094 1.621 0.877 C1 N10 #10 C9 #9 C8 2 10 3 2 2 -0.420 0.000 0.000 6.000 0.000 C1 N10 #10 C9 #9 O16 2 10 3 7 0 179.841 0.000 0.000 6.000 0.000 C1 O11 #11 C12 #12 C13 2 6 1 1 0 -175.443 0.003 0.000 0.000 0.200 C1 O11 #11 C12 #12 H12 2 6 1 5 0 -55.768 0.004 0.000 0.000 0.306 C1 O11 #11 C12 #12 H121 2 6 1 5 0 64.935 0.005 0.000 0.000 0.306 C2 C1 #1 N10 #10 C9 2 2 10 3 0 -1.107 0.002 0.000 6.000 0.000 C2 C1 #1 N10 #10 H10 2 2 10 28 0 176.054 0.028 0.000 6.000 0.000 C2 C1 #1 O11 #11 C12 2 2 6 1 0 103.351 2.124 -1.953 3.953 -1.055 C2 C3 #3 C4 #4 C5 2 2 1 1 2 -166.935 0.000 0.000 0.000 0.000 C2 C3 #3 C4 #4 H4 2 2 1 5 2 71.570 0.005 0.000 0.000 0.055 C2 C3 #3 C4 #4 H41 2 2 1 5 2 -45.939 0.007 0.000 0.000 0.055 C2 C3 #3 C8 #8 C7 2 2 2 1 0 -177.889 0.016 0.000 12.000 0.000 C2 C3 #3 C8 #8 C9 2 2 2 3 0 1.182 0.005 0.000 12.000 0.000 C3 C2 #2 C1 #1 N10 2 2 2 10 0 2.608 0.025 0.000 12.000 0.000 C3 C2 #2 C1 #1 O11 2 2 2 6 0 178.293 0.011 0.000 12.000 0.000 C3 C4 #4 C5 #5 C6 2 1 1 1 0 -43.423 0.056 -0.295 0.438 0.584 C3 C4 #4 C5 #5 H5 2 1 1 5 0 -165.402 -0.001 0.321 -0.411 0.144 C3 C4 #4 C5 #5 H51 2 1 1 5 0 77.672 -0.169 0.321 -0.411 0.144 C3 C8 #8 C7 #7 C6 2 2 1 1 0 13.697 -1.024 -0.494 0.274 -0.630 C3 C8 #8 C7 #7 H7 2 2 1 5 0 -107.688 -0.679 0.501 -0.410 -0.535 C3 C8 #8 C7 #7 H71 2 2 1 5 0 135.079 -0.587 0.501 -0.410 -0.535 C3 C8 #8 C9 #9 N10 2 2 3 10 1 0.314 0.475 0.095 1.583 0.380 C3 C8 #8 C9 #9 O16 2 2 3 7 1 -179.948 0.000 0.362 1.978 0.000 C4 C3 #3 C2 #2 C14 1 2 2 4 1 -2.662 0.004 0.000 1.800 0.000 C4 C3 #3 C8 #8 C7 1 2 2 1 0 2.160 -0.386 -0.403 12.000 0.000 C4 C3 #3 C8 #8 C9 1 2 2 3 0 -178.768 0.006 0.000 12.000 0.000 C4 C5 #5 C6 #6 C7 1 1 1 1 0 59.303 0.581 0.103 0.681 0.332 C4 C5 #5 C6 #6 H6 1 1 1 5 0 -179.115 0.000 0.639 -0.630 0.264 C4 C5 #5 C6 #6 H61 1 1 1 5 0 -61.837 -0.019 0.639 -0.630 0.264 C5 C4 #4 C3 #3 C8 1 1 2 2 0 13.016 -1.033 -0.494 0.274 -0.630 C5 C6 #6 C7 #7 C8 1 1 1 2 0 -43.832 0.055 -0.295 0.438 0.584 C5 C6 #6 C7 #7 H7 1 1 1 5 0 77.092 -0.158 0.639 -0.630 0.264 C5 C6 #6 C7 #7 H71 1 1 1 5 0 -166.498 0.006 0.639 -0.630 0.264 C6 C5 #5 C4 #4 H4 1 1 1 5 0 77.854 -0.162 0.639 -0.630 0.264 C6 C5 #5 C4 #4 H41 1 1 1 5 0 -166.185 0.006 0.639 -0.630 0.264 C6 C7 #7 C8 #8 C9 1 1 2 3 2 -165.404 0.000 0.000 0.000 0.000 C7 C6 #6 C5 #5 H5 1 1 1 5 0 -179.018 0.000 0.639 -0.630 0.264 C7 C6 #6 C5 #5 H51 1 1 1 5 0 -61.878 -0.019 0.639 -0.630 0.264 C7 C8 #8 C9 #9 N10 1 2 3 10 1 179.456 0.000 -0.084 2.214 -0.610 C7 C8 #8 C9 #9 O16 1 2 3 7 1 -0.806 -0.718 -0.401 2.028 -0.318 C8 C3 #3 C2 #2 C14 2 2 2 4 1 177.387 0.004 0.000 1.800 0.000 C8 C3 #3 C4 #4 H4 2 2 1 5 0 -108.479 -0.685 0.501 -0.410 -0.535 C8 C3 #3 C4 #4 H41 2 2 1 5 0 134.012 -0.602 0.501 -0.410 -0.535 C8 C7 #7 C6 #6 H6 2 1 1 5 0 -165.700 -0.001 0.321 -0.411 0.144 C8 C7 #7 C6 #6 H61 2 1 1 5 0 77.174 -0.167 0.321 -0.411 0.144 C8 C9 #9 N10 #10 H10 2 3 10 28 2 -177.652 0.012 -0.287 7.142 0.120 C9 C8 #8 C7 #7 H7 3 2 1 5 2 73.211 -0.012 0.000 0.000 -0.108 C9 C8 #8 C7 #7 H71 3 2 1 5 2 -44.021 -0.018 0.000 0.000 -0.108 C9 N10 #10 C1 #1 O11 3 10 2 6 0 -177.136 0.015 0.000 6.000 0.000 N10 C1 #1 C2 #2 C14 10 2 2 4 0 -177.455 0.024 0.000 12.000 0.000 N10 C1 #1 O11 #11 C12 10 2 6 1 0 -80.748 3.020 0.000 3.100 0.000 O11 C1 #1 C2 #2 C14 6 2 2 4 0 -1.770 0.011 0.000 12.000 0.000 O11 C1 #1 N10 #10 H10 6 2 10 28 0 0.025 0.000 0.000 6.000 0.000 O11 C12 #12 C13 #13 H13 6 1 1 5 0 -59.085 0.294 -0.654 1.072 0.279 O11 C12 #12 C13 #13 H131 6 1 1 5 0 59.195 0.297 -0.654 1.072 0.279 O11 C12 #12 C13 #13 H132 6 1 1 5 0 -179.963 0.000 -0.654 1.072 0.279 O16 C9 #9 N10 #10 H10 7 3 10 28 0 2.609 0.993 1.435 4.975 -0.454 H4 C4 #4 C5 #5 H5 5 1 1 5 0 -44.125 -0.377 0.284 -1.386 0.314 H4 C4 #4 C5 #5 H51 5 1 1 5 0 -161.052 -0.067 0.284 -1.386 0.314 H41 C4 #4 C5 #5 H5 5 1 1 5 0 71.836 -1.036 0.284 -1.386 0.314 H41 C4 #4 C5 #5 H51 5 1 1 5 0 -45.090 -0.407 0.284 -1.386 0.314 H5 C5 #5 C6 #6 H6 5 1 1 5 0 -57.435 -0.765 0.284 -1.386 0.314 H5 C5 #5 C6 #6 H61 5 1 1 5 0 59.843 -0.823 0.284 -1.386 0.314 H51 C5 #5 C6 #6 H6 5 1 1 5 0 59.704 -0.820 0.284 -1.386 0.314 H51 C5 #5 C6 #6 H61 5 1 1 5 0 176.983 -0.002 0.284 -1.386 0.314 H6 C6 #6 C7 #7 H7 5 1 1 5 0 -44.776 -0.397 0.284 -1.386 0.314 H6 C6 #6 C7 #7 H71 5 1 1 5 0 71.634 -1.033 0.284 -1.386 0.314 H61 C6 #6 C7 #7 H7 5 1 1 5 0 -161.902 -0.061 0.284 -1.386 0.314 H61 C6 #6 C7 #7 H71 5 1 1 5 0 -45.492 -0.420 0.284 -1.386 0.314 H12 C12 #12 C13 #13 H13 5 1 1 5 0 -179.288 0.000 0.284 -1.386 0.314 H12 C12 #12 C13 #13 H131 5 1 1 5 0 -61.007 -0.849 0.284 -1.386 0.314 H12 C12 #12 C13 #13 H132 5 1 1 5 0 59.834 -0.823 0.284 -1.386 0.314 H121 C12 #12 C13 #13 H13 5 1 1 5 0 60.962 -0.848 0.284 -1.386 0.314 H121 C12 #12 C13 #13 H131 5 1 1 5 0 179.243 0.000 0.284 -1.386 0.314 H121 C12 #12 C13 #13 H132 5 1 1 5 0 -59.916 -0.825 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -6.9281 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -4.773 25.060 55.428 -30.367 -32.235 2.401 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 3.795 -0.049 0.163 -0.212 1.662 4.075 0.067 C5 #5 C2 #2 3.898 -0.061 0.117 -0.178 0.000 4.075 0.067 C6 #6 C2 #2 4.345 -0.058 0.029 -0.087 0.000 4.075 0.067 C6 #6 C3 #3 2.887 2.061 3.294 -1.233 0.000 4.075 0.067 C7 #7 C1 #1 4.303 -0.060 0.033 -0.093 1.958 4.075 0.067 C7 #7 C2 #2 3.864 -0.058 0.130 -0.188 0.572 4.075 0.067 C7 #7 C4 #4 2.978 0.945 1.773 -0.828 1.571 3.938 0.068 C8 #8 C1 #1 2.802 3.859 5.680 -1.821 -2.007 4.193 0.068 C8 #8 C5 #5 2.856 2.317 3.637 -1.319 0.000 4.075 0.067 C9 #9 C2 #2 2.832 2.697 4.145 -1.448 3.458 4.095 0.067 C9 #9 C4 #4 3.875 -0.067 0.090 -0.157 5.399 3.961 0.068 C9 #9 C5 #5 4.343 -0.054 0.020 -0.074 0.000 3.961 0.068 C9 #9 C6 #6 3.881 -0.067 0.088 -0.155 0.000 3.961 0.068 N10 #10 C3 #3 2.762 3.199 4.815 -1.617 6.598 4.055 0.068 N10 #10 C4 #4 4.276 -0.056 0.022 -0.078 -5.719 3.914 0.070 N10 #10 C7 #7 3.776 -0.066 0.110 -0.176 -4.848 3.914 0.070 O11 #11 C3 #3 3.723 -0.054 0.127 -0.180 3.254 3.936 0.063 O11 #11 C8 #8 4.173 -0.056 0.029 -0.085 3.472 3.936 0.063 O11 #11 C9 #9 3.615 -0.060 0.126 -0.186 -14.923 3.799 0.067 C12 #12 C2 #2 3.276 0.364 0.913 -0.549 1.363 4.075 0.067 C12 #12 C3 #3 4.515 -0.050 0.017 -0.068 -2.815 4.075 0.067 C12 #12 C9 #9 4.256 -0.058 0.027 -0.085 13.291 3.961 0.068 C12 #12 N10 #10 2.991 0.845 1.644 -0.799 -12.361 3.914 0.070 C13 #13 C1 #1 3.631 -0.003 0.279 -0.282 0.000 4.075 0.067 C13 #13 C2 #2 4.527 -0.050 0.017 -0.067 0.000 4.075 0.067 C13 #13 N10 #10 4.339 -0.053 0.018 -0.071 0.000 3.914 0.070 C14 #14 C4 #4 2.931 1.634 2.720 -1.086 5.681 4.053 0.067 C14 #14 C5 #5 4.439 -0.053 0.020 -0.074 0.000 4.053 0.067 C14 #14 C8 #8 3.746 -0.014 0.261 -0.274 -3.997 4.174 0.068 C14 #14 C9 #9 4.259 -0.063 0.038 -0.100 23.347 4.073 0.067 C14 #14 N10 #10 3.666 -0.030 0.225 -0.254 -17.777 4.032 0.068 C14 #14 O11 #11 2.829 1.545 2.575 -1.030 -15.185 3.909 0.064 C14 #14 C12 #12 3.606 -0.001 0.285 -0.286 12.516 4.053 0.067 C14 #14 C13 #13 4.531 -0.049 0.016 -0.064 0.000 4.053 0.067 N15 #15 C1 #1 3.476 0.080 0.450 -0.370 -7.307 4.055 0.068 N15 #15 C3 #3 3.563 0.022 0.337 -0.316 5.308 4.055 0.068 N15 #15 C4 #4 3.617 -0.046 0.188 -0.234 -6.972 3.914 0.070 N15 #15 O11 #11 3.600 -0.067 0.116 -0.183 18.077 3.742 0.071 N15 #15 C12 #12 4.240 -0.058 0.025 -0.083 -12.074 3.914 0.070 O16 #16 C1 #1 3.532 -0.018 0.220 -0.238 -7.359 3.916 0.061 O16 #16 C2 #2 4.056 -0.058 0.039 -0.097 -2.996 3.916 0.061 O16 #16 C3 #3 3.583 -0.032 0.185 -0.217 5.400 3.916 0.061 O16 #16 C6 #6 4.324 -0.042 0.010 -0.052 0.000 3.747 0.067 O16 #16 C7 #7 2.833 0.931 1.745 -0.814 -6.806 3.747 0.067 H4 #17 C2 #2 2.915 0.274 0.544 -0.271 0.000 3.793 0.025 H4 #17 C6 #6 2.902 0.145 0.372 -0.227 0.000 3.599 0.028 H4 #17 C7 #7 3.571 -0.028 0.031 -0.059 0.000 3.599 0.028 H4 #17 C8 #8 3.123 0.085 0.258 -0.174 0.000 3.793 0.025 H4 #17 C14 #14 3.012 0.147 0.360 -0.213 0.000 3.763 0.025 H4 #17 N15 #15 3.526 -0.030 0.034 -0.064 0.000 3.563 0.030 H41 #18 C1 #1 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H41 #18 C2 #2 2.769 0.538 0.915 -0.376 0.000 3.793 0.025 H41 #18 C6 #6 3.436 -0.026 0.050 -0.076 0.000 3.599 0.028 H41 #18 C7 #7 3.868 -0.024 0.011 -0.035 0.000 3.599 0.028 H41 #18 C8 #8 3.287 0.019 0.144 -0.125 0.000 3.793 0.025 H41 #18 C14 #14 2.727 0.598 1.000 -0.402 0.000 3.763 0.025 H41 #18 N15 #15 3.177 -0.002 0.124 -0.125 0.000 3.563 0.030 H5 #19 C3 #3 3.473 -0.013 0.074 -0.087 0.000 3.793 0.025 H5 #19 C7 #7 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H5 #19 C8 #8 3.899 -0.024 0.017 -0.041 0.000 3.793 0.025 H5 #19 H4 #17 2.386 0.119 0.298 -0.179 0.000 2.970 0.022 H5 #19 H41 #18 2.539 0.028 0.147 -0.120 0.000 2.970 0.022 H51 #20 C3 #3 2.946 0.234 0.487 -0.253 0.000 3.793 0.025 H51 #20 C7 #7 2.763 0.318 0.630 -0.312 0.000 3.599 0.028 H51 #20 C8 #8 3.134 0.079 0.249 -0.170 0.000 3.793 0.025 H51 #20 H4 #17 3.044 -0.021 0.016 -0.037 0.000 2.970 0.022 H51 #20 H41 #18 2.366 0.138 0.326 -0.189 0.000 2.970 0.022 H6 #21 C3 #3 3.931 -0.023 0.016 -0.039 0.000 3.793 0.025 H6 #21 C4 #4 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H6 #21 C8 #8 3.453 -0.011 0.080 -0.091 0.000 3.793 0.025 H6 #21 H5 #19 2.482 0.053 0.192 -0.138 0.000 2.970 0.022 H6 #21 H51 #20 2.487 0.051 0.187 -0.137 0.000 2.970 0.022 H61 #22 C3 #3 3.157 0.067 0.229 -0.162 0.000 3.793 0.025 H61 #22 C4 #4 2.771 0.304 0.609 -0.305 0.000 3.599 0.028 H61 #22 C8 #8 2.919 0.268 0.536 -0.268 0.000 3.793 0.025 H61 #22 H4 #17 2.728 -0.013 0.063 -0.075 0.000 2.970 0.022 H61 #22 H5 #19 2.488 0.050 0.187 -0.136 0.000 2.970 0.022 H61 #22 H51 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H7 #23 C3 #3 3.139 0.076 0.244 -0.168 0.000 3.793 0.025 H7 #23 C4 #4 3.562 -0.028 0.032 -0.060 0.000 3.599 0.028 H7 #23 C5 #5 2.892 0.154 0.387 -0.232 0.000 3.599 0.028 H7 #23 C9 #9 2.898 0.172 0.410 -0.238 0.000 3.633 0.027 H7 #23 O16 #16 2.971 -0.013 0.124 -0.138 0.000 3.280 0.036 H7 #23 H51 #20 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022 H7 #23 H6 #21 2.394 0.112 0.287 -0.175 0.000 2.970 0.022 H7 #23 H61 #22 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022 H71 #24 C3 #3 3.307 0.014 0.134 -0.120 0.000 3.793 0.025 H71 #24 C4 #4 3.875 -0.024 0.011 -0.035 0.000 3.599 0.028 H71 #24 C5 #5 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028 H71 #24 C9 #9 2.716 0.447 0.809 -0.361 0.000 3.633 0.027 H71 #24 O16 #16 2.626 0.213 0.519 -0.307 0.000 3.280 0.036 H71 #24 H6 #21 2.548 0.025 0.142 -0.117 0.000 2.970 0.022 H71 #24 H61 #22 2.381 0.124 0.305 -0.181 0.000 2.970 0.022 H10 #25 C2 #2 3.264 -0.029 0.053 -0.082 1.807 3.403 0.031 H10 #25 C8 #8 3.342 -0.031 0.039 -0.070 -3.363 3.403 0.031 H10 #25 O11 #11 2.473 -0.019 0.018 -0.037 -13.027 2.469 0.019 H10 #25 C12 #12 2.954 -0.010 0.120 -0.130 11.452 3.276 0.033 H10 #25 O16 #16 2.469 -0.019 0.017 -0.035 -20.850 2.443 0.019 H12 #26 C1 #1 2.566 1.241 1.852 -0.611 0.000 3.793 0.025 H12 #26 C2 #2 3.126 0.083 0.256 -0.173 0.000 3.793 0.025 H12 #26 N10 #10 3.395 -0.027 0.055 -0.082 0.000 3.563 0.030 H12 #26 C14 #14 3.272 0.016 0.141 -0.125 0.000 3.763 0.025 H12 #26 N15 #15 3.811 -0.026 0.012 -0.038 0.000 3.563 0.030 H121 #27 C1 #1 2.634 0.948 1.465 -0.518 0.000 3.793 0.025 H121 #27 C2 #2 3.766 -0.025 0.027 -0.052 0.000 3.793 0.025 H121 #27 N10 #10 2.776 0.270 0.570 -0.300 0.000 3.563 0.030 H121 #27 H10 #25 2.481 0.000 0.092 -0.091 0.000 2.792 0.021 H13 #28 C1 #1 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025 H13 #28 O11 #11 2.641 0.236 0.550 -0.314 0.000 3.325 0.035 H13 #28 H12 #26 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #28 H121 #27 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H131 #29 C1 #1 3.905 -0.024 0.017 -0.041 0.000 3.793 0.025 H131 #29 O11 #11 2.642 0.235 0.549 -0.314 0.000 3.325 0.035 H131 #29 H12 #26 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H131 #29 H121 #27 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H132 #30 O11 #11 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035 H132 #30 H12 #26 2.494 0.047 0.182 -0.134 0.000 2.970 0.022 H132 #30 H121 #27 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (E)-(2RS,5RS)-2,4,5,6,6-PENTACHLORO-2-METHYL-6-NITROHEX-3-E 981051408 New Structure Name/Conformational Index: CUGGOA ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL2 #1 CL CL4 #2 CL CL5 #3 CL CL61 #4 CL CL62 #5 CL O11 #6 O=CO O12 #7 OC=O O61 #8 O2N O62 #9 O2N N6 #10 NO2 C1 #11 COO C2 #12 CR C3 #13 C=C C4 #14 C=C C5 #15 CR C6 #16 CR C7 #17 CR H1 #18 HOCO H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL2 #1 12 CL4 #2 12 CL5 #3 12 CL61 #4 12 CL62 #5 12 O11 #6 7 O12 #7 6 O61 #8 32 O62 #9 32 N6 #10 45 C1 #11 3 C2 #12 1 C3 #13 2 C4 #14 2 C5 #15 1 C6 #16 1 C7 #17 1 H1 #18 24 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL2 #1 0.000 CL4 #2 0.000 CL5 #3 0.000 CL61 #4 0.000 CL62 #5 0.000 O11 #6 0.000 O12 #7 0.000 O61 #8 0.000 O62 #9 0.000 N6 #10 0.000 C1 #11 0.000 C2 #12 0.000 C3 #13 0.000 C4 #14 0.000 C5 #15 0.000 C6 #16 0.000 C7 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL2 #1 -0.290 CL4 #2 -0.140 CL5 #3 -0.290 CL61 #4 -0.290 CL62 #5 -0.290 O11 #6 -0.570 O12 #7 -0.650 O61 #8 -0.520 O62 #9 -0.520 N6 #10 0.800 C1 #11 0.659 C2 #12 0.489 C3 #13 -0.288 C4 #14 0.002 C5 #15 0.428 C6 #16 0.820 C7 #17 0.000 H1 #18 0.500 H2 #19 0.150 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 90.33659 Bond Stretching 5.08667 Angle Bending 11.56038 Out-of-Plane Bending 0.08949 Stretch-Bend 1.87201 Bond Torsion Rotatable Bonds 1.43238 Ring Bonds 0.00000 Total Torsion 1.43238 Nonbonded vdW Repulsion 64.06166 vdW Attraction -41.50954 Net vdW 22.55211 Electrostatic 47.74355 RMS gradient = 2.54E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL2 #1 C2 #12 12 1 0 1.797 1.773 0.024 0.114 2.974 CL4 #2 C4 #14 12 2 0 1.749 1.720 0.029 0.198 3.390 CL5 #3 C5 #15 12 1 0 1.821 1.773 0.048 0.443 2.974 CL61 #4 C6 #16 12 1 0 1.800 1.773 0.027 0.145 2.974 CL62 #5 C6 #16 12 1 0 1.800 1.773 0.027 0.143 2.974 O11 #6 C1 #11 7 3 0 1.224 1.222 0.002 0.003 12.950 O12 #7 C1 #11 6 3 0 1.349 1.355 -0.006 0.013 5.801 O12 #7 H1 #18 6 24 0 0.982 0.981 0.001 0.000 7.403 O61 #8 N6 #10 32 45 0 1.241 1.233 0.008 0.046 9.420 O62 #9 N6 #10 32 45 0 1.244 1.233 0.011 0.076 9.420 N6 #10 C6 #16 45 1 0 1.540 1.480 0.060 0.882 3.844 C1 #11 C2 #12 3 1 0 1.541 1.492 0.049 0.652 4.190 C2 #12 C3 #13 1 2 0 1.525 1.482 0.043 0.548 4.539 C2 #12 C7 #17 1 1 0 1.536 1.508 0.028 0.225 4.258 C3 #13 C4 #14 2 2 0 1.352 1.333 0.019 0.248 9.505 C3 #13 H2 #19 2 5 0 1.093 1.083 0.010 0.033 5.170 C4 #14 C5 #15 2 1 0 1.529 1.482 0.047 0.665 4.539 C5 #15 C6 #16 1 1 0 1.556 1.508 0.048 0.635 4.258 C5 #15 H3 #20 1 5 0 1.090 1.093 -0.003 0.003 4.766 C7 #17 H4 #21 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #17 H5 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #17 H6 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 5.0867 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O12 #7 H1 3 6 24 0 105.097 111.948 -6.851 0.629 0.583 O61 N6 #10 O62 32 45 32 0 123.206 128.036 -4.830 0.775 1.467 O61 N6 #10 C6 32 45 1 0 118.380 118.182 0.198 0.001 1.260 O62 N6 #10 C6 32 45 1 0 118.400 118.182 0.218 0.001 1.260 O11 C1 #11 O12 7 3 6 0 119.115 124.425 -5.310 0.740 1.155 O11 C1 #11 C2 7 3 1 0 126.145 124.410 1.735 0.061 0.938 O12 C1 #11 C2 6 3 1 0 114.660 109.716 4.944 0.540 1.043 CL2 C2 #12 C1 12 1 3 0 107.130 106.064 1.066 0.028 1.136 CL2 C2 #12 C3 12 1 2 0 109.428 109.410 0.018 0.000 1.070 CL2 C2 #12 C7 12 1 1 0 107.674 108.679 -1.005 0.024 1.056 C1 C2 #12 C3 3 1 2 0 112.060 104.829 7.231 0.726 0.667 C1 C2 #12 C7 3 1 1 0 110.817 107.517 3.300 0.181 0.777 C3 C2 #12 C7 2 1 1 0 109.600 109.445 0.155 0.000 0.736 C2 C3 #13 C4 1 2 2 0 131.392 122.141 9.251 1.179 0.672 C2 C3 #13 H2 1 2 5 0 112.706 120.108 -7.402 0.563 0.446 C4 C3 #13 H2 2 2 5 0 115.885 121.004 -5.119 0.318 0.535 CL4 C4 #14 C3 12 2 2 0 115.812 120.132 -4.320 0.392 0.931 CL4 C4 #14 C5 12 2 1 0 115.698 115.343 0.356 0.003 0.983 C3 C4 #14 C5 2 2 1 0 128.486 122.141 6.345 0.567 0.672 CL5 C5 #15 C4 12 1 2 0 107.116 109.410 -2.294 0.125 1.070 CL5 C5 #15 C6 12 1 1 0 112.760 108.679 4.081 0.375 1.056 CL5 C5 #15 H3 12 1 5 0 102.847 108.162 -5.315 0.448 0.698 C4 C5 #15 C6 2 1 1 0 117.356 109.445 7.911 0.954 0.736 C4 C5 #15 H3 2 1 5 0 106.909 110.292 -3.383 0.162 0.632 C6 C5 #15 H3 1 1 5 0 108.735 110.549 -1.814 0.046 0.636 CL61 C6 #16 CL62 12 1 12 0 108.887 110.422 -1.535 0.057 1.096 CL61 C6 #16 N6 12 1 45 0 103.791 101.430 2.361 0.163 1.353 CL61 C6 #16 C5 12 1 1 0 112.996 108.679 4.317 0.418 1.056 CL62 C6 #16 N6 12 1 45 0 105.269 101.430 3.839 0.426 1.353 CL62 C6 #16 C5 12 1 1 0 114.756 108.679 6.077 0.819 1.056 N6 C6 #16 C5 45 1 1 0 110.305 105.028 5.277 0.704 1.197 C2 C7 #17 H4 1 1 5 0 110.945 110.549 0.396 0.002 0.636 C2 C7 #17 H5 1 1 5 0 111.670 110.549 1.121 0.017 0.636 C2 C7 #17 H6 1 1 5 0 112.044 110.549 1.495 0.031 0.636 H4 C7 #17 H5 5 1 5 0 107.694 108.836 -1.142 0.015 0.516 H4 C7 #17 H6 5 1 5 0 107.015 108.836 -1.821 0.038 0.516 H5 C7 #17 H6 5 1 5 0 107.226 108.836 -1.610 0.030 0.516 TOTAL ANGLE STRAIN ENERGY = 11.5604 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O12 #7 H1 3 6 24 0 105.097 -6.851 -0.006 0.021 0.215 H1 O12 #7 C1 24 6 3 0 105.097 -6.851 0.001 -0.001 0.064 O61 N6 #10 O62 32 45 32 0 123.206 -4.830 0.008 -0.030 0.300 O62 N6 #10 O61 32 45 32 0 123.206 -4.830 0.011 -0.039 0.300 O61 N6 #10 C6 32 45 1 0 118.380 0.198 0.008 0.001 0.300 C6 N6 #10 O61 1 45 32 0 118.380 0.198 0.060 0.009 0.300 O62 N6 #10 C6 32 45 1 0 118.400 0.218 0.011 0.002 0.300 C6 N6 #10 O62 1 45 32 0 118.400 0.218 0.060 0.010 0.300 O11 C1 #11 O12 7 3 6 0 119.115 -5.310 0.002 -0.013 0.578 O12 C1 #11 O11 6 3 7 0 119.115 -5.310 -0.006 0.037 0.494 O11 C1 #11 C2 7 3 1 0 126.145 1.735 0.002 0.006 0.856 C2 C1 #11 O11 1 3 7 0 126.145 1.735 0.049 0.033 0.154 O12 C1 #11 C2 6 3 1 0 114.660 4.944 -0.006 -0.051 0.732 C2 C1 #11 O12 1 3 6 0 114.660 4.944 0.049 0.205 0.338 CL2 C2 #12 C1 12 1 3 0 107.130 1.066 0.024 0.032 0.500 C1 C2 #12 CL2 3 1 12 0 107.130 1.066 0.049 0.039 0.300 CL2 C2 #12 C3 12 1 2 0 109.428 0.018 0.024 0.001 0.500 C3 C2 #12 CL2 2 1 12 0 109.428 0.018 0.043 0.001 0.300 CL2 C2 #12 C7 12 1 1 0 107.674 -1.005 0.024 -0.023 0.386 C7 C2 #12 CL2 1 1 12 0 107.674 -1.005 0.028 -0.012 0.176 C1 C2 #12 C3 3 1 2 0 112.060 7.231 0.049 0.019 0.022 C3 C2 #12 C1 2 1 3 0 112.060 7.231 0.043 0.160 0.206 C1 C2 #12 C7 3 1 1 0 110.817 3.300 0.049 0.037 0.092 C7 C2 #12 C1 1 1 3 0 110.817 3.300 0.028 0.049 0.211 C3 C2 #12 C7 2 1 1 0 109.600 0.155 0.043 0.003 0.197 C7 C2 #12 C3 1 1 2 0 109.600 0.155 0.028 0.001 0.136 C2 C3 #13 C4 1 2 2 0 131.392 9.251 0.043 0.202 0.203 C4 C3 #13 C2 2 2 1 0 131.392 9.251 0.019 0.093 0.207 C2 C3 #13 H2 1 2 5 0 112.706 -7.402 0.043 -0.171 0.215 H2 C3 #13 C2 5 2 1 0 112.706 -7.402 0.010 -0.023 0.128 C4 C3 #13 H2 2 2 5 0 115.885 -5.119 0.019 -0.052 0.207 H2 C3 #13 C4 5 2 2 0 115.885 -5.119 0.010 -0.019 0.157 CL4 C4 #14 C3 12 2 2 0 115.812 -4.320 0.029 -0.159 0.500 C3 C4 #14 CL4 2 2 12 0 115.812 -4.320 0.019 -0.063 0.300 CL4 C4 #14 C5 12 2 1 0 115.698 0.356 0.029 0.013 0.500 C5 C4 #14 CL4 1 2 12 0 115.698 0.356 0.047 0.013 0.300 C3 C4 #14 C5 2 2 1 0 128.486 6.345 0.019 0.064 0.207 C5 C4 #14 C3 1 2 2 0 128.486 6.345 0.047 0.153 0.203 CL5 C5 #15 C4 12 1 2 0 107.116 -2.294 0.048 -0.137 0.500 C4 C5 #15 CL5 2 1 12 0 107.116 -2.294 0.047 -0.082 0.300 CL5 C5 #15 C6 12 1 1 0 112.760 4.081 0.048 0.189 0.386 C6 C5 #15 CL5 1 1 12 0 112.760 4.081 0.048 0.086 0.176 CL5 C5 #15 H3 12 1 5 0 102.847 -5.315 0.048 -0.242 0.380 H3 C5 #15 CL5 5 1 12 0 102.847 -5.315 -0.003 -0.001 -0.018 C4 C5 #15 C6 2 1 1 0 117.356 7.911 0.047 0.185 0.197 C6 C5 #15 C4 1 1 2 0 117.356 7.911 0.048 0.129 0.136 C4 C5 #15 H3 2 1 5 0 106.909 -3.383 0.047 -0.094 0.234 H3 C5 #15 C4 5 1 2 0 106.909 -3.383 -0.003 0.002 0.088 C6 C5 #15 H3 1 1 5 0 108.735 -1.814 0.048 -0.049 0.227 H3 C5 #15 C6 5 1 1 0 108.735 -1.814 -0.003 0.001 0.070 CL61 C6 #16 CL62 12 1 12 0 108.887 -1.535 0.027 -0.052 0.508 CL62 C6 #16 CL61 12 1 12 0 108.887 -1.535 0.027 -0.052 0.508 CL61 C6 #16 N6 12 1 45 0 103.791 2.361 0.027 0.079 0.500 N6 C6 #16 CL61 45 1 12 0 103.791 2.361 0.060 0.107 0.300 CL61 C6 #16 C5 12 1 1 0 112.996 4.317 0.027 0.112 0.386 C5 C6 #16 CL61 1 1 12 0 112.996 4.317 0.048 0.091 0.176 CL62 C6 #16 N6 12 1 45 0 105.269 3.839 0.027 0.128 0.500 N6 C6 #16 CL62 45 1 12 0 105.269 3.839 0.060 0.173 0.300 CL62 C6 #16 C5 12 1 1 0 114.756 6.077 0.027 0.156 0.386 C5 C6 #16 CL62 1 1 12 0 114.756 6.077 0.048 0.128 0.176 N6 C6 #16 C5 45 1 1 0 110.305 5.277 0.060 0.238 0.300 C5 C6 #16 N6 1 1 45 0 110.305 5.277 0.048 0.190 0.300 C2 C7 #17 H4 1 1 5 0 110.945 0.396 0.028 0.006 0.227 H4 C7 #17 C2 5 1 1 0 110.945 0.396 0.004 0.000 0.070 C2 C7 #17 H5 1 1 5 0 111.670 1.121 0.028 0.018 0.227 H5 C7 #17 C2 5 1 1 0 111.670 1.121 0.004 0.001 0.070 C2 C7 #17 H6 1 1 5 0 112.044 1.495 0.028 0.024 0.227 H6 C7 #17 C2 5 1 1 0 112.044 1.495 0.003 0.001 0.070 H4 C7 #17 H5 5 1 5 0 107.694 -1.142 0.004 -0.001 0.115 H5 C7 #17 H4 5 1 5 0 107.694 -1.142 0.004 -0.001 0.115 H4 C7 #17 H6 5 1 5 0 107.015 -1.821 0.004 -0.002 0.115 H6 C7 #17 H4 5 1 5 0 107.015 -1.821 0.003 -0.002 0.115 H5 C7 #17 H6 5 1 5 0 107.226 -1.610 0.004 -0.002 0.115 H6 C7 #17 H5 5 1 5 0 107.226 -1.610 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.8720 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O61 N6 O62 C6 #16 32 45 32 1 1.208 0.005 0.150 O61 N6 C6 O62 #9 32 45 1 32 -1.148 0.004 0.150 O62 N6 C6 O61 #8 32 45 1 32 1.149 0.004 0.150 O11 C1 O12 C2 #12 7 3 6 1 2.781 0.024 0.141 O11 C1 C2 O12 #7 7 3 1 6 -3.008 0.028 0.141 O12 C1 C2 O11 #6 6 3 1 7 2.673 0.022 0.141 C2 C3 C4 H2 #19 1 2 2 5 -1.503 0.001 0.013 C2 C3 H2 C4 #14 1 2 5 2 1.222 0.000 0.013 C4 C3 H2 C2 #12 2 2 5 1 -1.253 0.000 0.013 CL4 C4 C3 C5 #15 12 2 2 1 -0.611 0.000 0.020 CL4 C4 C5 C3 #13 12 2 1 2 0.611 0.000 0.020 C3 C4 C5 CL4 #2 2 2 1 12 -0.703 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0895 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL2 C2 #12 C1 #11 O11 12 1 3 7 0 92.640 0.627 0.000 0.400 0.400 CL2 C2 #12 C1 #11 O12 12 1 3 6 0 -84.050 0.500 0.000 0.400 0.300 CL2 C2 #12 C3 #13 C4 12 1 2 2 0 -55.500 -0.009 0.000 0.000 -0.650 CL2 C2 #12 C3 #13 H2 12 1 2 5 0 122.871 0.000 0.000 0.000 0.000 CL2 C2 #12 C7 #17 H4 12 1 1 5 0 175.417 0.003 0.678 -0.602 0.398 CL2 C2 #12 C7 #17 H5 12 1 1 5 0 -64.433 0.001 0.678 -0.602 0.398 CL2 C2 #12 C7 #17 H6 12 1 1 5 0 55.878 0.121 0.678 -0.602 0.398 CL4 C4 #14 C3 #13 C2 12 2 2 1 0 177.165 0.029 0.000 12.000 0.000 CL4 C4 #14 C3 #13 H2 12 2 2 5 0 -1.164 0.005 0.000 12.000 0.000 CL4 C4 #14 C5 #15 CL5 12 2 1 12 0 -74.596 0.000 0.000 0.000 0.000 CL4 C4 #14 C5 #15 C6 12 2 1 1 0 53.363 0.000 0.000 0.000 0.000 CL4 C4 #14 C5 #15 H3 12 2 1 5 0 175.724 0.000 0.000 0.000 0.000 CL5 C5 #15 C4 #14 C3 12 1 2 2 0 104.624 -0.550 0.000 0.000 -0.650 CL5 C5 #15 C6 #16 CL61 12 1 1 12 0 170.305 0.056 0.000 0.000 0.893 CL5 C5 #15 C6 #16 CL62 12 1 1 12 0 44.647 0.137 0.000 0.000 0.893 CL5 C5 #15 C6 #16 N6 12 1 1 45 0 -74.028 0.039 0.000 0.000 0.300 CL61 C6 #16 N6 #10 O61 12 1 45 32 0 113.571 0.097 0.000 0.000 0.100 CL61 C6 #16 N6 #10 O62 12 1 45 32 0 -65.123 0.002 0.000 0.000 0.100 CL61 C6 #16 C5 #15 C4 12 1 1 2 0 45.106 0.043 0.000 0.000 0.300 CL61 C6 #16 C5 #15 H3 12 1 1 5 0 -76.311 -0.081 0.678 -0.602 0.398 CL62 C6 #16 N6 #10 O61 12 1 45 32 0 -132.066 0.090 0.000 0.000 0.100 CL62 C6 #16 N6 #10 O62 12 1 45 32 0 49.239 0.008 0.000 0.000 0.100 CL62 C6 #16 C5 #15 C4 12 1 1 2 0 -80.551 0.079 0.000 0.000 0.300 CL62 C6 #16 C5 #15 H3 12 1 1 5 0 158.032 0.058 0.678 -0.602 0.398 O11 C1 #11 O12 #7 H1 7 3 6 24 0 -1.224 1.607 1.662 6.152 -0.058 O11 C1 #11 C2 #12 C3 7 3 1 2 0 -27.390 -0.372 -0.758 0.112 0.563 O11 C1 #11 C2 #12 C7 7 3 1 1 0 -150.163 0.250 0.825 0.139 0.325 O12 C1 #11 C2 #12 C3 6 3 1 2 0 155.920 0.171 0.000 0.400 0.300 O12 C1 #11 C2 #12 C7 6 3 1 1 0 33.148 -0.123 -0.117 -0.333 0.202 O61 N6 #10 C6 #16 C5 32 45 1 1 0 -7.744 0.096 0.000 0.000 0.100 O62 N6 #10 C6 #16 C5 32 45 1 1 0 173.562 0.003 0.000 0.000 0.100 N6 C6 #16 C5 #15 C4 45 1 1 2 0 160.773 0.070 0.000 0.000 0.300 N6 C6 #16 C5 #15 H3 45 1 1 5 0 39.356 0.079 0.000 0.000 0.300 C1 C2 #12 C3 #13 C4 3 1 2 2 0 63.180 -0.806 -0.577 -0.482 -0.427 C1 C2 #12 C3 #13 H2 3 1 2 5 0 -118.449 0.144 0.082 0.000 0.123 C1 C2 #12 C7 #17 H4 3 1 1 5 0 58.553 -0.153 -0.256 0.058 0.000 C1 C2 #12 C7 #17 H5 3 1 1 5 0 178.704 0.000 -0.256 0.058 0.000 C1 C2 #12 C7 #17 H6 3 1 1 5 0 -60.986 -0.146 -0.256 0.058 0.000 C2 C1 #11 O12 #7 H1 1 3 6 24 0 175.716 0.020 -1.166 5.078 -0.545 C2 C3 #13 C4 #14 C5 1 2 2 1 0 -2.054 -0.387 -0.403 12.000 0.000 C3 C2 #12 C7 #17 H4 2 1 1 5 0 -65.634 -0.111 0.321 -0.411 0.144 C3 C2 #12 C7 #17 H5 2 1 1 5 0 54.517 -0.016 0.321 -0.411 0.144 C3 C2 #12 C7 #17 H6 2 1 1 5 0 174.827 0.000 0.321 -0.411 0.144 C3 C4 #14 C5 #15 C6 2 2 1 1 0 -127.417 -0.531 -0.494 0.274 -0.630 C3 C4 #14 C5 #15 H3 2 2 1 5 0 -5.056 -0.029 0.501 -0.410 -0.535 C4 C3 #13 C2 #12 C7 2 2 1 1 0 -173.360 -0.017 -0.494 0.274 -0.630 C5 C4 #14 C3 #13 H2 1 2 2 5 0 179.617 0.001 0.000 12.000 0.000 C7 C2 #12 C3 #13 H2 1 1 2 5 0 5.010 0.427 0.075 0.000 0.358 TOTAL TORSION STRAIN ENERGY = 1.4324 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 71.728 22.552 64.062 -41.510 47.744 1.432 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL4 #2 CL2 #1 4.899 -0.142 0.026 -0.168 2.724 4.089 0.276 CL5 #3 CL2 #1 3.764 -0.168 0.780 -0.948 7.323 4.089 0.276 CL5 #3 CL4 #2 3.468 0.458 2.070 -1.612 2.874 4.089 0.276 CL61 #4 CL4 #2 3.708 -0.108 0.938 -1.045 3.588 4.089 0.276 CL61 #4 CL5 #3 4.453 -0.224 0.091 -0.316 4.652 4.089 0.276 CL62 #5 CL4 #2 3.364 0.964 2.925 -1.961 3.949 4.089 0.276 CL62 #5 CL5 #3 3.266 1.684 4.059 -2.374 6.316 4.089 0.276 O11 #6 CL2 #1 3.446 -0.022 0.502 -0.524 11.776 3.845 0.128 O11 #6 CL61 #4 3.158 0.465 1.387 -0.922 17.110 3.845 0.128 O12 #7 CL2 #1 3.309 0.165 0.891 -0.726 13.977 3.866 0.132 O61 #8 CL5 #3 3.270 0.283 1.112 -0.830 15.084 3.888 0.135 O61 #8 CL61 #4 3.510 -0.042 0.481 -0.524 10.549 3.888 0.135 O61 #8 CL62 #5 3.678 -0.115 0.271 -0.387 10.075 3.888 0.135 O61 #8 O11 #6 3.751 -0.069 0.038 -0.107 25.896 3.559 0.076 O62 #9 CL5 #3 4.441 -0.089 0.024 -0.112 11.150 3.888 0.135 O62 #9 CL61 #4 3.033 1.202 2.549 -1.347 12.182 3.888 0.135 O62 #9 CL62 #5 2.919 2.070 3.793 -1.723 12.651 3.888 0.135 N6 #10 CL4 #2 4.796 -0.078 0.016 -0.094 -7.673 4.059 0.141 N6 #10 CL5 #3 3.373 0.396 1.335 -0.939 -16.874 4.059 0.141 N6 #10 O11 #6 3.925 -0.065 0.045 -0.110 -38.089 3.805 0.067 C1 #11 CL4 #2 4.874 -0.068 0.012 -0.079 -6.222 4.038 0.136 C1 #11 CL5 #3 4.894 -0.066 0.011 -0.077 -12.837 4.038 0.136 C1 #11 CL61 #4 4.182 -0.130 0.087 -0.217 -14.994 4.038 0.136 C2 #12 CL4 #2 4.139 -0.131 0.092 -0.223 -4.071 4.017 0.136 C2 #12 CL5 #3 4.319 -0.116 0.053 -0.169 -10.782 4.017 0.136 C2 #12 CL61 #4 4.710 -0.079 0.017 -0.095 -9.897 4.017 0.136 C3 #13 CL5 #3 3.678 0.005 0.597 -0.592 5.583 4.142 0.136 C3 #13 CL61 #4 3.986 -0.128 0.222 -0.351 6.877 4.142 0.136 C3 #13 CL62 #5 4.915 -0.074 0.014 -0.089 5.590 4.142 0.136 C3 #13 O11 #6 2.921 1.018 1.830 -0.812 13.771 3.916 0.061 C3 #13 O12 #7 3.719 -0.053 0.128 -0.182 12.380 3.936 0.063 C4 #14 CL2 #1 3.325 0.767 1.904 -1.137 -0.039 4.142 0.136 C4 #14 CL61 #4 3.191 1.468 2.948 -1.479 -0.040 4.142 0.136 C4 #14 CL62 #5 3.586 0.109 0.807 -0.697 -0.036 4.142 0.136 C4 #14 O11 #6 3.179 0.277 0.748 -0.471 -0.106 3.916 0.061 C4 #14 O61 #8 4.169 -0.058 0.033 -0.091 -0.074 3.955 0.064 C4 #14 N6 #10 3.929 -0.063 0.124 -0.187 0.090 4.115 0.069 C4 #14 C1 #11 3.278 0.393 0.960 -0.567 0.089 4.095 0.067 C5 #15 CL2 #1 3.472 0.115 0.817 -0.702 -11.707 4.017 0.136 C5 #15 O11 #6 3.082 0.234 0.707 -0.473 -25.877 3.747 0.067 C5 #15 O61 #8 2.700 2.037 3.282 -1.245 -20.164 3.795 0.069 C5 #15 O62 #9 3.692 -0.067 0.098 -0.165 -14.818 3.795 0.069 C5 #15 C1 #11 3.533 -0.005 0.281 -0.285 26.152 3.961 0.068 C5 #15 C2 #12 3.313 0.141 0.558 -0.417 15.513 3.938 0.068 C6 #16 CL4 #2 3.288 0.528 1.526 -0.998 -8.567 4.017 0.136 C6 #16 O11 #6 3.548 -0.057 0.133 -0.190 -43.152 3.747 0.067 C6 #16 C1 #11 4.391 -0.051 0.018 -0.069 40.416 3.961 0.068 C6 #16 C3 #13 3.785 -0.047 0.168 -0.215 -15.349 4.075 0.067 C7 #17 O11 #6 3.659 -0.065 0.090 -0.156 0.000 3.747 0.067 C7 #17 O12 #7 2.764 1.417 2.431 -1.014 0.000 3.771 0.068 C7 #17 C4 #14 3.827 -0.054 0.147 -0.200 0.000 4.075 0.067 H1 #18 O11 #6 2.204 -0.006 0.069 -0.074 -31.492 2.443 0.019 H1 #18 C2 #12 3.249 -0.033 0.037 -0.070 18.463 3.276 0.033 H2 #19 CL2 #1 3.495 -0.043 0.113 -0.156 -3.056 3.713 0.053 H2 #19 CL4 #2 2.658 1.448 2.360 -0.912 -1.931 3.713 0.053 H2 #19 C1 #11 3.287 -0.010 0.096 -0.105 7.378 3.633 0.027 H2 #19 C5 #15 3.534 -0.028 0.035 -0.063 4.464 3.599 0.028 H2 #19 C7 #17 2.503 1.065 1.651 -0.586 0.000 3.599 0.028 H3 #20 CL2 #1 2.844 0.615 1.206 -0.592 0.000 3.713 0.053 H3 #20 CL4 #2 3.693 -0.053 0.056 -0.109 0.000 3.713 0.053 H3 #20 CL61 #4 3.132 0.102 0.420 -0.318 0.000 3.713 0.053 H3 #20 CL62 #5 3.733 -0.052 0.049 -0.101 0.000 3.713 0.053 H3 #20 O11 #6 2.401 0.765 1.308 -0.544 0.000 3.280 0.036 H3 #20 O61 #8 2.323 1.427 2.185 -0.758 0.000 3.368 0.034 H3 #20 N6 #10 2.608 0.824 1.326 -0.502 0.000 3.667 0.028 H3 #20 C1 #11 2.823 0.260 0.542 -0.282 0.000 3.633 0.027 H3 #20 C2 #12 2.862 0.185 0.434 -0.249 0.000 3.599 0.028 H3 #20 C3 #13 2.690 0.754 1.207 -0.453 0.000 3.793 0.025 H4 #21 CL2 #1 3.687 -0.053 0.057 -0.110 0.000 3.713 0.053 H4 #21 O12 #7 2.926 0.010 0.172 -0.162 0.000 3.325 0.035 H4 #21 C1 #11 2.777 0.330 0.643 -0.313 0.000 3.633 0.027 H4 #21 C3 #13 2.802 0.465 0.814 -0.349 0.000 3.793 0.025 H4 #21 H2 #19 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H5 #22 CL2 #1 2.940 0.370 0.848 -0.477 0.000 3.713 0.053 H5 #22 C1 #11 3.499 -0.026 0.044 -0.070 0.000 3.633 0.027 H5 #22 C3 #13 2.723 0.654 1.073 -0.418 0.000 3.793 0.025 H5 #22 C4 #14 4.004 -0.022 0.012 -0.034 0.000 3.793 0.025 H5 #22 H2 #19 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H6 #23 CL2 #1 2.868 0.544 1.104 -0.560 0.000 3.713 0.053 H6 #23 O12 #7 2.537 0.434 0.841 -0.407 0.000 3.325 0.035 H6 #23 C1 #11 2.813 0.275 0.563 -0.288 0.000 3.633 0.027 H6 #23 C3 #13 3.471 -0.013 0.075 -0.088 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6,6,8-TRINITROPENTACYCLO(5.3.0.0-2,5-.0-3,9-.0-4,8-)DECANE 981051408 New Structure Name/Conformational Index: CUGLOF RING 1 HAS 5 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 5 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons SUBRING 4 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR4R C2 #2 CR C3 #3 CR C4 #4 CR4R C5 #5 CR4R C6 #6 CR4R C7 #7 CR4R C8 #8 CR4R C9 #9 CR C10 #10 CR N1 #11 NO2 N2 #12 NO2 N3 #13 NO2 O1 #14 O2N O2 #15 O2N O3 #16 O2N O4 #17 O2N O5 #18 O2N O6 #19 O2N H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 20 C2 #2 1 C3 #3 1 C4 #4 20 C5 #5 20 C6 #6 20 C7 #7 20 C8 #8 20 C9 #9 1 C10 #10 1 N1 #11 45 N2 #12 45 N3 #13 45 O1 #14 32 O2 #15 32 O3 #16 32 O4 #17 32 O5 #18 32 O6 #19 32 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000 N3 #13 0.000 O1 #14 0.000 O2 #15 0.000 O3 #16 0.000 O4 #17 0.000 O5 #18 0.000 O6 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.241 C8 #8 0.000 C9 #9 0.480 C10 #10 0.000 N1 #11 0.800 N2 #12 0.800 N3 #13 0.799 O1 #14 -0.520 O2 #15 -0.520 O3 #16 -0.520 O4 #17 -0.520 O5 #18 -0.520 O6 #19 -0.520 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 25.29488 Bond Stretching 3.98799 Angle Bending 43.50684 Out-of-Plane Bending 0.05522 Stretch-Bend -2.08326 Bond Torsion Rotatable Bonds 0.62713 Ring Bonds 11.47099 Total Torsion 12.09812 Nonbonded vdW Repulsion 63.49963 vdW Attraction -40.90709 Net vdW 22.59254 Electrostatic -54.86257 RMS gradient = 2.50E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C4 #4 20 20 0 1.568 1.526 0.042 0.434 3.663 C1 #1 C6 #6 20 20 0 1.557 1.526 0.031 0.241 3.663 C1 #1 C9 #9 20 1 0 1.525 1.504 0.021 0.137 4.650 C1 #1 H1 #20 20 5 0 1.092 1.093 -0.001 0.001 4.852 C2 #2 C3 #3 1 1 0 1.560 1.508 0.052 0.749 4.258 C2 #2 C7 #7 1 20 0 1.549 1.504 0.045 0.625 4.650 C2 #2 C9 #9 1 1 0 1.535 1.508 0.027 0.205 4.258 C2 #2 H2 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 C4 #4 1 20 0 1.553 1.504 0.049 0.726 4.650 C3 #3 C10 #10 1 1 0 1.526 1.508 0.018 0.094 4.258 C3 #3 H3 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766 C4 #4 C5 #5 20 20 0 1.550 1.526 0.024 0.140 3.663 C4 #4 H4 #23 20 5 0 1.090 1.093 -0.003 0.003 4.852 C5 #5 C6 #6 20 20 0 1.525 1.526 -0.001 0.000 3.663 C5 #5 C8 #8 20 20 0 1.550 1.526 0.024 0.148 3.663 C5 #5 H5 #24 20 5 0 1.087 1.093 -0.006 0.013 4.852 C6 #6 C7 #7 20 20 0 1.545 1.526 0.019 0.096 3.663 C6 #6 H6 #25 20 5 0 1.087 1.093 -0.006 0.011 4.852 C7 #7 C8 #8 20 20 0 1.552 1.526 0.026 0.173 3.663 C7 #7 N3 #13 20 45 0 1.481 1.480 0.001 0.001 3.844 C8 #8 C10 #10 20 1 0 1.520 1.504 0.016 0.088 4.650 C8 #8 H7 #26 20 5 0 1.090 1.093 -0.003 0.002 4.852 C9 #9 N1 #11 1 45 0 1.486 1.480 0.006 0.009 3.844 C9 #9 N2 #12 1 45 0 1.490 1.480 0.010 0.030 3.844 C10 #10 H8 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #10 H9 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 N1 #11 O1 #14 45 32 0 1.237 1.233 0.004 0.010 9.420 N1 #11 O2 #15 45 32 0 1.237 1.233 0.004 0.012 9.420 N2 #12 O3 #16 45 32 0 1.238 1.233 0.005 0.017 9.420 N2 #12 O4 #17 45 32 0 1.238 1.233 0.005 0.017 9.420 N3 #13 O5 #18 45 32 0 1.234 1.233 0.001 0.001 9.420 N3 #13 O6 #19 45 32 0 1.235 1.233 0.002 0.003 9.420 TOTAL BOND STRAIN ENERGY = 3.9880 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 C1 #1 C6 20 20 20 4 87.484 90.294 -2.810 0.203 1.149 C4 C1 #1 C9 20 20 1 0 104.724 113.313 -8.589 0.861 0.502 C4 C1 #1 H1 20 20 5 0 116.556 113.940 2.616 0.083 0.564 C6 C1 #1 C9 20 20 1 0 103.800 113.313 -9.513 1.062 0.502 C6 C1 #1 H1 20 20 5 0 115.977 113.940 2.037 0.051 0.564 C9 C1 #1 H1 1 20 5 0 122.279 114.057 8.222 0.583 0.417 C3 C2 #2 C7 1 1 20 0 97.794 108.659 -10.865 2.843 1.021 C3 C2 #2 C9 1 1 1 0 103.192 109.608 -6.416 0.802 0.851 C3 C2 #2 H2 1 1 5 0 113.840 110.549 3.291 0.148 0.636 C7 C2 #2 C9 20 1 1 0 105.022 108.659 -3.637 0.304 1.021 C7 C2 #2 H2 20 1 5 0 115.285 111.000 4.285 0.276 0.706 C9 C2 #2 H2 1 1 5 0 118.985 110.549 8.436 0.934 0.636 C2 C3 #3 C4 1 1 20 0 99.927 108.659 -8.732 1.811 1.021 C2 C3 #3 C10 1 1 1 0 104.287 109.608 -5.321 0.548 0.851 C2 C3 #3 H3 1 1 5 0 115.399 110.549 4.850 0.317 0.636 C4 C3 #3 C10 20 1 1 0 104.537 108.659 -4.122 0.391 1.021 C4 C3 #3 H3 20 1 5 0 114.418 111.000 3.418 0.177 0.706 C10 C3 #3 H3 1 1 5 0 116.338 110.549 5.789 0.448 0.636 C1 C4 #4 C3 20 20 1 0 106.036 113.313 -7.277 0.612 0.502 C1 C4 #4 C5 20 20 20 4 88.665 90.294 -1.629 0.068 1.149 C1 C4 #4 H4 20 20 5 0 119.058 113.940 5.118 0.312 0.564 C3 C4 #4 C5 1 20 20 0 102.266 113.313 -11.047 1.447 0.502 C3 C4 #4 H4 1 20 5 0 118.507 114.057 4.450 0.175 0.417 C5 C4 #4 H4 20 20 5 0 117.407 113.940 3.467 0.145 0.564 C4 C5 #5 C6 20 20 20 4 89.309 90.294 -0.985 0.025 1.149 C4 C5 #5 C8 20 20 20 0 105.049 108.644 -3.595 0.293 1.008 C4 C5 #5 H5 20 20 5 0 121.104 113.940 7.164 0.603 0.564 C6 C5 #5 C8 20 20 20 4 89.813 90.294 -0.481 0.006 1.149 C6 C5 #5 H5 20 20 5 0 119.792 113.940 5.852 0.406 0.564 C8 C5 #5 H5 20 20 5 0 123.136 113.940 9.196 0.978 0.564 C1 C6 #6 C5 20 20 20 4 89.961 90.294 -0.333 0.003 1.149 C1 C6 #6 C7 20 20 20 0 104.381 108.644 -4.263 0.414 1.008 C1 C6 #6 H6 20 20 5 0 122.717 113.940 8.777 0.894 0.564 C5 C6 #6 C7 20 20 20 4 88.656 90.294 -1.638 0.068 1.149 C5 C6 #6 H6 20 20 5 0 119.131 113.940 5.191 0.321 0.564 C7 C6 #6 H6 20 20 5 0 122.821 113.940 8.881 0.915 0.564 C2 C7 #7 C6 1 20 20 0 103.447 113.313 -9.866 1.145 0.502 C2 C7 #7 C8 1 20 20 0 107.966 113.313 -5.347 0.326 0.502 C2 C7 #7 N3 1 20 45 0 116.774 108.074 8.700 1.764 1.132 C6 C7 #7 C8 20 20 20 4 88.993 90.294 -1.301 0.043 1.149 C6 C7 #7 N3 20 20 45 0 118.959 110.090 8.869 1.752 1.083 C8 C7 #7 N3 20 20 45 0 116.764 110.090 6.674 1.008 1.083 C5 C8 #8 C7 20 20 20 4 87.508 90.294 -2.786 0.199 1.149 C5 C8 #8 C10 20 20 1 0 103.033 113.313 -10.280 1.247 0.502 C5 C8 #8 H7 20 20 5 0 116.638 113.940 2.698 0.088 0.564 C7 C8 #8 C10 20 20 1 0 104.206 113.313 -9.107 0.971 0.502 C7 C8 #8 H7 20 20 5 0 118.684 113.940 4.744 0.269 0.564 C10 C8 #8 H7 1 20 5 0 120.940 114.057 6.883 0.412 0.417 C1 C9 #9 C2 20 1 1 0 97.095 108.659 -11.564 3.235 1.021 C1 C9 #9 N1 20 1 45 0 114.543 106.335 8.208 1.628 1.169 C1 C9 #9 N2 20 1 45 0 114.044 106.335 7.709 1.441 1.169 C2 C9 #9 N1 1 1 45 0 114.413 105.028 9.385 2.160 1.197 C2 C9 #9 N2 1 1 45 0 113.423 105.028 8.395 1.741 1.197 N1 C9 #9 N2 45 1 45 0 103.807 102.088 1.719 0.089 1.391 C3 C10 #10 C8 1 1 20 0 97.031 108.659 -11.628 3.272 1.021 C3 C10 #10 H8 1 1 5 0 112.595 110.549 2.046 0.058 0.636 C3 C10 #10 H9 1 1 5 0 112.650 110.549 2.101 0.061 0.636 C8 C10 #10 H8 20 1 5 0 112.439 111.000 1.439 0.032 0.706 C8 C10 #10 H9 20 1 5 0 111.925 111.000 0.925 0.013 0.706 H8 C10 #10 H9 5 1 5 0 109.752 108.836 0.916 0.009 0.516 C9 N1 #11 O1 1 45 32 0 117.351 118.182 -0.831 0.019 1.260 C9 N1 #11 O2 1 45 32 0 117.487 118.182 -0.695 0.013 1.260 O1 N1 #11 O2 32 45 32 0 125.142 128.036 -2.894 0.275 1.467 C9 N2 #12 O3 1 45 32 0 117.651 118.182 -0.531 0.008 1.260 C9 N2 #12 O4 1 45 32 0 117.579 118.182 -0.603 0.010 1.260 O3 N2 #12 O4 32 45 32 0 124.735 128.036 -3.301 0.359 1.467 C7 N3 #13 O5 20 45 32 0 117.226 118.893 -1.667 0.077 1.245 C7 N3 #13 O6 20 45 32 0 116.807 118.893 -2.086 0.120 1.245 O5 N3 #13 O6 32 45 32 0 125.966 128.036 -2.070 0.140 1.467 TOTAL ANGLE STRAIN ENERGY = 43.5068 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 C1 #1 C6 20 20 20 4 87.484 -2.810 0.042 -0.084 0.283 C6 C1 #1 C4 20 20 20 4 87.484 -2.810 0.031 -0.062 0.283 C4 C1 #1 C9 20 20 1 0 104.724 -8.589 0.042 -0.004 0.004 C9 C1 #1 C4 1 20 20 0 104.724 -8.589 0.021 -0.080 0.179 C4 C1 #1 H1 20 20 5 0 116.556 2.616 0.042 0.022 0.079 H1 C1 #1 C4 5 20 20 0 116.556 2.616 -0.001 -0.001 0.101 C6 C1 #1 C9 20 20 1 0 103.800 -9.513 0.031 -0.003 0.004 C9 C1 #1 C6 1 20 20 0 103.800 -9.513 0.021 -0.088 0.179 C6 C1 #1 H1 20 20 5 0 115.977 2.037 0.031 0.013 0.079 H1 C1 #1 C6 5 20 20 0 115.977 2.037 -0.001 -0.001 0.101 C9 C1 #1 H1 1 20 5 0 122.279 8.222 0.021 0.124 0.290 H1 C1 #1 C9 5 20 1 0 122.279 8.222 -0.001 -0.003 0.098 C3 C2 #2 C7 1 1 20 0 97.794 -10.865 0.052 -0.426 0.300 C7 C2 #2 C3 20 1 1 0 97.794 -10.865 0.045 -0.370 0.300 C3 C2 #2 C9 1 1 1 0 103.192 -6.416 0.052 -0.173 0.206 C9 C2 #2 C3 1 1 1 0 103.192 -6.416 0.027 -0.088 0.206 C3 C2 #2 H2 1 1 5 0 113.840 3.291 0.052 0.098 0.227 H2 C2 #2 C3 5 1 1 0 113.840 3.291 0.000 0.000 0.070 C7 C2 #2 C9 20 1 1 0 105.022 -3.637 0.045 -0.124 0.300 C9 C2 #2 C7 1 1 20 0 105.022 -3.637 0.027 -0.073 0.300 C7 C2 #2 H2 20 1 5 0 115.285 4.285 0.045 0.159 0.327 H2 C2 #2 C7 5 1 20 0 115.285 4.285 0.000 0.000 0.069 C9 C2 #2 H2 1 1 5 0 118.985 8.436 0.027 0.128 0.227 H2 C2 #2 C9 5 1 1 0 118.985 8.436 0.000 0.001 0.070 C2 C3 #3 C4 1 1 20 0 99.927 -8.732 0.052 -0.343 0.300 C4 C3 #3 C2 20 1 1 0 99.927 -8.732 0.049 -0.322 0.300 C2 C3 #3 C10 1 1 1 0 104.287 -5.321 0.052 -0.143 0.206 C10 C3 #3 C2 1 1 1 0 104.287 -5.321 0.018 -0.049 0.206 C2 C3 #3 H3 1 1 5 0 115.399 4.850 0.052 0.144 0.227 H3 C3 #3 C2 5 1 1 0 115.399 4.850 -0.001 -0.001 0.070 C4 C3 #3 C10 20 1 1 0 104.537 -4.122 0.049 -0.152 0.300 C10 C3 #3 C4 1 1 20 0 104.537 -4.122 0.018 -0.055 0.300 C4 C3 #3 H3 20 1 5 0 114.418 3.418 0.049 0.137 0.327 H3 C3 #3 C4 5 1 20 0 114.418 3.418 -0.001 -0.001 0.069 C10 C3 #3 H3 1 1 5 0 116.338 5.789 0.018 0.059 0.227 H3 C3 #3 C10 5 1 1 0 116.338 5.789 -0.001 -0.002 0.070 C1 C4 #4 C3 20 20 1 0 106.036 -7.277 0.042 -0.003 0.004 C3 C4 #4 C1 1 20 20 0 106.036 -7.277 0.049 -0.160 0.179 C1 C4 #4 C5 20 20 20 4 88.665 -1.629 0.042 -0.049 0.283 C5 C4 #4 C1 20 20 20 4 88.665 -1.629 0.024 -0.027 0.283 C1 C4 #4 H4 20 20 5 0 119.058 5.118 0.042 0.043 0.079 H4 C4 #4 C1 5 20 20 0 119.058 5.118 -0.003 -0.004 0.101 C3 C4 #4 C5 1 20 20 0 102.266 -11.047 0.049 -0.243 0.179 C5 C4 #4 C3 20 20 1 0 102.266 -11.047 0.024 -0.003 0.004 C3 C4 #4 H4 1 20 5 0 118.507 4.450 0.049 0.158 0.290 H4 C4 #4 C3 5 20 1 0 118.507 4.450 -0.003 -0.003 0.098 C5 C4 #4 H4 20 20 5 0 117.407 3.467 0.024 0.016 0.079 H4 C4 #4 C5 5 20 20 0 117.407 3.467 -0.003 -0.003 0.101 C4 C5 #5 C6 20 20 20 4 89.309 -0.985 0.024 -0.017 0.283 C6 C5 #5 C4 20 20 20 4 89.309 -0.985 -0.001 0.001 0.283 C4 C5 #5 C8 20 20 20 0 105.049 -3.595 0.024 -0.064 0.300 C8 C5 #5 C4 20 20 20 0 105.049 -3.595 0.024 -0.066 0.300 C4 C5 #5 H5 20 20 5 0 121.104 7.164 0.024 0.033 0.079 H5 C5 #5 C4 5 20 20 0 121.104 7.164 -0.006 -0.011 0.101 C6 C5 #5 C8 20 20 20 4 89.813 -0.481 -0.001 0.000 0.283 C8 C5 #5 C6 20 20 20 4 89.813 -0.481 0.024 -0.008 0.283 C6 C5 #5 H5 20 20 5 0 119.792 5.852 -0.001 -0.001 0.079 H5 C5 #5 C6 5 20 20 0 119.792 5.852 -0.006 -0.009 0.101 C8 C5 #5 H5 20 20 5 0 123.136 9.196 0.024 0.044 0.079 H5 C5 #5 C8 5 20 20 0 123.136 9.196 -0.006 -0.014 0.101 C1 C6 #6 C5 20 20 20 4 89.961 -0.333 0.031 -0.007 0.283 C5 C6 #6 C1 20 20 20 4 89.961 -0.333 -0.001 0.000 0.283 C1 C6 #6 C7 20 20 20 0 104.381 -4.263 0.031 -0.100 0.300 C7 C6 #6 C1 20 20 20 0 104.381 -4.263 0.019 -0.063 0.300 C1 C6 #6 H6 20 20 5 0 122.717 8.777 0.031 0.054 0.079 H6 C6 #6 C1 5 20 20 0 122.717 8.777 -0.006 -0.012 0.101 C5 C6 #6 C7 20 20 20 4 88.656 -1.638 -0.001 0.001 0.283 C7 C6 #6 C5 20 20 20 4 88.656 -1.638 0.019 -0.023 0.283 C5 C6 #6 H6 20 20 5 0 119.131 5.191 -0.001 -0.001 0.079 H6 C6 #6 C5 5 20 20 0 119.131 5.191 -0.006 -0.007 0.101 C7 C6 #6 H6 20 20 5 0 122.821 8.881 0.019 0.034 0.079 H6 C6 #6 C7 5 20 20 0 122.821 8.881 -0.006 -0.013 0.101 C2 C7 #7 C6 1 20 20 0 103.447 -9.866 0.045 -0.201 0.179 C6 C7 #7 C2 20 20 1 0 103.447 -9.866 0.019 -0.002 0.004 C2 C7 #7 C8 1 20 20 0 107.966 -5.347 0.045 -0.109 0.179 C8 C7 #7 C2 20 20 1 0 107.966 -5.347 0.026 -0.001 0.004 C2 C7 #7 N3 1 20 45 0 116.774 8.700 0.045 0.296 0.300 N3 C7 #7 C2 45 20 1 0 116.774 8.700 0.001 0.010 0.300 C6 C7 #7 C8 20 20 20 4 88.993 -1.301 0.019 -0.018 0.283 C8 C7 #7 C6 20 20 20 4 88.993 -1.301 0.026 -0.024 0.283 C6 C7 #7 N3 20 20 45 0 118.959 8.869 0.019 0.130 0.300 N3 C7 #7 C6 45 20 20 0 118.959 8.869 0.001 0.010 0.300 C8 C7 #7 N3 20 20 45 0 116.764 6.674 0.026 0.132 0.300 N3 C7 #7 C8 45 20 20 0 116.764 6.674 0.001 0.007 0.300 C5 C8 #8 C7 20 20 20 4 87.508 -2.786 0.024 -0.048 0.283 C7 C8 #8 C5 20 20 20 4 87.508 -2.786 0.026 -0.052 0.283 C5 C8 #8 C10 20 20 1 0 103.033 -10.280 0.024 -0.003 0.004 C10 C8 #8 C5 1 20 20 0 103.033 -10.280 0.016 -0.076 0.179 C5 C8 #8 H7 20 20 5 0 116.638 2.698 0.024 0.013 0.079 H7 C8 #8 C5 5 20 20 0 116.638 2.698 -0.003 -0.002 0.101 C7 C8 #8 C10 20 20 1 0 104.206 -9.107 0.026 -0.002 0.004 C10 C8 #8 C7 1 20 20 0 104.206 -9.107 0.016 -0.067 0.179 C7 C8 #8 H7 20 20 5 0 118.684 4.744 0.026 0.025 0.079 H7 C8 #8 C7 5 20 20 0 118.684 4.744 -0.003 -0.003 0.101 C10 C8 #8 H7 1 20 5 0 120.940 6.883 0.016 0.082 0.290 H7 C8 #8 C10 5 20 1 0 120.940 6.883 -0.003 -0.004 0.098 C1 C9 #9 C2 20 1 1 0 97.095 -11.564 0.021 -0.180 0.300 C2 C9 #9 C1 1 1 20 0 97.095 -11.564 0.027 -0.231 0.300 C1 C9 #9 N1 20 1 45 0 114.543 8.208 0.021 0.128 0.300 N1 C9 #9 C1 45 1 20 0 114.543 8.208 0.006 0.036 0.300 C1 C9 #9 N2 20 1 45 0 114.044 7.709 0.021 0.120 0.300 N2 C9 #9 C1 45 1 20 0 114.044 7.709 0.010 0.061 0.300 C2 C9 #9 N1 1 1 45 0 114.413 9.385 0.027 0.188 0.300 N1 C9 #9 C2 45 1 1 0 114.413 9.385 0.006 0.041 0.300 C2 C9 #9 N2 1 1 45 0 113.423 8.395 0.027 0.168 0.300 N2 C9 #9 C2 45 1 1 0 113.423 8.395 0.010 0.066 0.300 N1 C9 #9 N2 45 1 45 0 103.807 1.719 0.006 0.007 0.300 N2 C9 #9 N1 45 1 45 0 103.807 1.719 0.010 0.014 0.300 C3 C10 #10 C8 1 1 20 0 97.031 -11.628 0.018 -0.156 0.300 C8 C10 #10 C3 20 1 1 0 97.031 -11.628 0.016 -0.144 0.300 C3 C10 #10 H8 1 1 5 0 112.595 2.046 0.018 0.021 0.227 H8 C10 #10 C3 5 1 1 0 112.595 2.046 0.001 0.000 0.070 C3 C10 #10 H9 1 1 5 0 112.650 2.101 0.018 0.021 0.227 H9 C10 #10 C3 5 1 1 0 112.650 2.101 0.002 0.001 0.070 C8 C10 #10 H8 20 1 5 0 112.439 1.439 0.016 0.019 0.327 H8 C10 #10 C8 5 1 20 0 112.439 1.439 0.001 0.000 0.069 C8 C10 #10 H9 20 1 5 0 111.925 0.925 0.016 0.013 0.327 H9 C10 #10 C8 5 1 20 0 111.925 0.925 0.002 0.000 0.069 H8 C10 #10 H9 5 1 5 0 109.752 0.916 0.001 0.000 0.115 H9 C10 #10 H8 5 1 5 0 109.752 0.916 0.002 0.000 0.115 C9 N1 #11 O1 1 45 32 0 117.351 -0.831 0.006 -0.004 0.300 O1 N1 #11 C9 32 45 1 0 117.351 -0.831 0.004 -0.002 0.300 C9 N1 #11 O2 1 45 32 0 117.487 -0.695 0.006 -0.003 0.300 O2 N1 #11 C9 32 45 1 0 117.487 -0.695 0.004 -0.002 0.300 O1 N1 #11 O2 32 45 32 0 125.142 -2.894 0.004 -0.008 0.300 O2 N1 #11 O1 32 45 32 0 125.142 -2.894 0.004 -0.009 0.300 C9 N2 #12 O3 1 45 32 0 117.651 -0.531 0.010 -0.004 0.300 O3 N2 #12 C9 32 45 1 0 117.651 -0.531 0.005 -0.002 0.300 C9 N2 #12 O4 1 45 32 0 117.579 -0.603 0.010 -0.005 0.300 O4 N2 #12 C9 32 45 1 0 117.579 -0.603 0.005 -0.002 0.300 O3 N2 #12 O4 32 45 32 0 124.735 -3.301 0.005 -0.013 0.300 O4 N2 #12 O3 32 45 32 0 124.735 -3.301 0.005 -0.013 0.300 C7 N3 #13 O5 20 45 32 0 117.226 -1.667 0.001 -0.002 0.300 O5 N3 #13 C7 32 45 20 0 117.226 -1.667 0.001 -0.002 0.300 C7 N3 #13 O6 20 45 32 0 116.807 -2.086 0.001 -0.002 0.300 O6 N3 #13 C7 32 45 20 0 116.807 -2.086 0.002 -0.003 0.300 O5 N3 #13 O6 32 45 32 0 125.966 -2.070 0.001 -0.002 0.300 O6 N3 #13 O5 32 45 32 0 125.966 -2.070 0.002 -0.003 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -2.0833 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C9 N1 O1 O2 #15 1 45 32 32 -1.356 0.006 0.150 C9 N1 O2 O1 #14 1 45 32 32 1.358 0.006 0.150 O1 N1 O2 C9 #9 32 45 32 1 -1.473 0.007 0.150 C9 N2 O3 O4 #17 1 45 32 32 1.833 0.011 0.150 C9 N2 O4 O3 #16 1 45 32 32 -1.832 0.011 0.150 O3 N2 O4 C9 #9 32 45 32 1 1.976 0.013 0.150 C7 N3 O5 O6 #19 20 45 32 32 -0.316 0.000 0.150 C7 N3 O6 O5 #18 20 45 32 32 0.315 0.000 0.150 O5 N3 O6 C7 #7 32 45 32 20 -0.347 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0552 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C4 #4 C3 #3 C2 20 20 1 1 5 -15.634 0.295 0.000 0.000 0.350 C1 C4 #4 C3 #3 C10 20 20 1 1 0 -123.343 0.347 0.000 0.000 0.350 C1 C4 #4 C3 #3 H3 20 20 1 5 0 108.261 0.328 0.000 0.000 0.361 C1 C4 #4 C5 #5 C6 20 20 20 20 4 16.167 0.000 0.000 0.000 0.000 C1 C4 #4 C5 #5 C8 20 20 20 20 0 105.788 0.174 0.000 0.000 0.200 C1 C4 #4 C5 #5 H5 20 20 20 5 0 -108.795 0.262 -0.057 0.000 0.307 C1 C6 #6 C5 #5 C4 20 20 20 20 4 -16.281 0.000 0.000 0.000 0.000 C1 C6 #6 C5 #5 C8 20 20 20 20 0 -121.334 0.200 0.000 0.000 0.200 C1 C6 #6 C5 #5 H5 20 20 20 5 0 109.762 0.267 -0.057 0.000 0.307 C1 C6 #6 C7 #7 C2 20 20 20 1 5 -1.697 0.236 0.000 0.000 0.236 C1 C6 #6 C7 #7 C8 20 20 20 20 0 106.543 0.176 0.000 0.000 0.200 C1 C6 #6 C7 #7 N3 20 20 20 45 0 -133.124 0.177 0.000 0.000 0.200 C1 C9 #9 C2 #2 C3 20 1 1 1 5 -54.000 -0.328 0.200 -0.800 1.500 C1 C9 #9 C2 #2 C7 20 1 1 20 5 47.953 -0.130 0.200 -0.800 1.500 C1 C9 #9 C2 #2 H2 20 1 1 5 0 178.813 0.000 0.000 0.000 0.300 C1 C9 #9 N1 #11 O1 20 1 45 32 0 -144.411 0.064 0.000 0.000 0.100 C1 C9 #9 N1 #11 O2 20 1 45 32 0 34.060 0.039 0.000 0.000 0.100 C1 C9 #9 N2 #12 O3 20 1 45 32 0 148.690 0.053 0.000 0.000 0.100 C1 C9 #9 N2 #12 O4 20 1 45 32 0 -29.242 0.052 0.000 0.000 0.100 C2 C3 #3 C4 #4 C5 1 1 20 20 0 76.526 0.062 0.000 0.000 0.350 C2 C3 #3 C4 #4 H4 1 1 20 5 0 -152.620 0.151 0.000 0.000 0.350 C2 C3 #3 C10 #10 C8 1 1 1 20 5 -54.234 -0.334 0.200 -0.800 1.500 C2 C3 #3 C10 #10 H8 1 1 1 5 0 63.663 -0.042 0.639 -0.630 0.264 C2 C3 #3 C10 #10 H9 1 1 1 5 0 -171.566 0.003 0.639 -0.630 0.264 C2 C7 #7 C6 #6 C5 1 20 20 20 0 -91.312 -0.020 -0.063 -0.064 0.140 C2 C7 #7 C6 #6 H6 1 20 20 5 0 144.333 0.258 0.067 0.081 0.347 C2 C7 #7 C8 #8 C5 1 20 20 20 0 87.160 -0.037 -0.063 -0.064 0.140 C2 C7 #7 C8 #8 C10 1 20 20 1 5 -15.656 0.199 0.000 0.000 0.236 C2 C7 #7 C8 #8 H7 1 20 20 5 0 -153.648 0.160 0.067 0.081 0.347 C2 C7 #7 N3 #13 O5 1 20 45 32 0 -107.079 0.000 0.000 0.000 0.000 C2 C7 #7 N3 #13 O6 1 20 45 32 0 72.567 0.000 0.000 0.000 0.000 C2 C9 #9 C1 #1 C4 1 1 20 20 5 42.551 0.068 0.000 0.000 0.350 C2 C9 #9 C1 #1 C6 1 1 20 20 5 -48.469 0.031 0.000 0.000 0.350 C2 C9 #9 C1 #1 H1 1 1 20 5 0 178.010 0.001 0.000 0.000 0.350 C2 C9 #9 N1 #11 O1 1 1 45 32 0 -33.533 0.041 0.000 0.000 0.100 C2 C9 #9 N1 #11 O2 1 1 45 32 0 144.939 0.063 0.000 0.000 0.100 C2 C9 #9 N2 #12 O3 1 1 45 32 0 38.772 0.028 0.000 0.000 0.100 C2 C9 #9 N2 #12 O4 1 1 45 32 0 -139.160 0.077 0.000 0.000 0.100 C3 C2 #2 C7 #7 C6 1 1 20 20 0 76.873 0.064 0.000 0.000 0.350 C3 C2 #2 C7 #7 C8 1 1 20 20 5 -16.482 0.289 0.000 0.000 0.350 C3 C2 #2 C7 #7 N3 1 1 20 45 0 -150.419 0.171 0.000 0.000 0.350 C3 C2 #2 C9 #9 N1 1 1 1 45 0 -175.076 0.005 0.000 0.000 0.300 C3 C2 #2 C9 #9 N2 1 1 1 45 0 66.091 0.008 0.000 0.000 0.300 C3 C4 #4 C1 #1 C6 1 20 20 20 0 86.542 -0.040 -0.063 -0.064 0.140 C3 C4 #4 C1 #1 C9 1 20 20 1 5 -17.069 0.192 0.000 0.000 0.236 C3 C4 #4 C1 #1 H1 1 20 20 5 0 -155.542 0.141 0.067 0.081 0.347 C3 C4 #4 C5 #5 C6 1 20 20 20 0 -89.956 -0.026 -0.063 -0.064 0.140 C3 C4 #4 C5 #5 C8 1 20 20 20 5 -0.336 0.236 0.000 0.000 0.236 C3 C4 #4 C5 #5 H5 1 20 20 5 0 145.081 0.250 0.067 0.081 0.347 C3 C10 #10 C8 #8 C5 1 1 20 20 5 -49.514 0.026 0.000 0.000 0.350 C3 C10 #10 C8 #8 C7 1 1 20 20 5 41.206 0.078 0.000 0.000 0.350 C3 C10 #10 C8 #8 H7 1 1 20 5 0 178.009 0.001 0.000 0.000 0.350 C4 C1 #1 C6 #6 C5 20 20 20 20 4 16.096 0.000 0.000 0.000 0.000 C4 C1 #1 C6 #6 C7 20 20 20 20 0 -72.506 0.021 0.000 0.000 0.200 C4 C1 #1 C6 #6 H6 20 20 20 5 0 141.418 0.214 -0.057 0.000 0.307 C4 C1 #1 C9 #9 N1 20 20 1 45 0 163.529 0.061 0.000 0.000 0.350 C4 C1 #1 C9 #9 N2 20 20 1 45 0 -77.064 0.065 0.000 0.000 0.350 C4 C3 #3 C2 #2 C7 20 1 1 20 0 -64.012 0.003 0.000 0.000 0.300 C4 C3 #3 C2 #2 C9 20 1 1 1 5 43.492 0.057 0.200 -0.800 1.500 C4 C3 #3 C2 #2 H2 20 1 1 5 0 173.862 0.008 0.000 0.000 0.300 C4 C3 #3 C10 #10 C8 20 1 1 20 5 50.232 -0.213 0.200 -0.800 1.500 C4 C3 #3 C10 #10 H8 20 1 1 5 0 168.129 0.028 0.000 0.000 0.300 C4 C3 #3 C10 #10 H9 20 1 1 5 0 -67.100 0.010 0.000 0.000 0.300 C4 C5 #5 C6 #6 C7 20 20 20 20 0 88.105 0.090 0.000 0.000 0.200 C4 C5 #5 C6 #6 H6 20 20 20 5 0 -144.479 0.192 -0.057 0.000 0.307 C4 C5 #5 C8 #8 C7 20 20 20 20 0 -72.351 0.020 0.000 0.000 0.200 C4 C5 #5 C8 #8 C10 20 20 20 1 5 31.657 0.108 0.000 0.000 0.236 C4 C5 #5 C8 #8 H7 20 20 20 5 0 166.608 0.035 -0.057 0.000 0.307 C5 C4 #4 C1 #1 C6 20 20 20 20 4 -15.840 0.000 0.000 0.000 0.000 C5 C4 #4 C1 #1 C9 20 20 20 1 0 -119.450 0.075 -0.063 -0.064 0.140 C5 C4 #4 C1 #1 H1 20 20 20 5 0 102.077 0.222 -0.057 0.000 0.307 C5 C4 #4 C3 #3 C10 20 20 1 1 5 -31.184 0.164 0.000 0.000 0.350 C5 C4 #4 C3 #3 H3 20 20 1 5 0 -159.580 0.094 0.000 0.000 0.361 C5 C6 #6 C1 #1 C9 20 20 20 1 0 120.643 0.077 -0.063 -0.064 0.140 C5 C6 #6 C1 #1 H1 20 20 20 5 0 -102.354 0.224 -0.057 0.000 0.307 C5 C6 #6 C7 #7 C8 20 20 20 20 4 16.928 0.000 0.000 0.000 0.000 C5 C6 #6 C7 #7 N3 20 20 20 45 0 137.261 0.162 0.000 0.000 0.200 C5 C8 #8 C7 #7 C6 20 20 20 20 4 -16.656 0.000 0.000 0.000 0.000 C5 C8 #8 C7 #7 N3 20 20 20 45 0 -138.898 0.155 0.000 0.000 0.200 C5 C8 #8 C10 #10 H8 20 20 1 5 0 -167.534 0.037 0.000 0.000 0.361 C5 C8 #8 C10 #10 H9 20 20 1 5 0 68.386 0.017 0.000 0.000 0.361 C6 C1 #1 C4 #4 H4 20 20 20 5 0 -136.756 0.244 -0.057 0.000 0.307 C6 C1 #1 C9 #9 N1 20 20 1 45 0 72.509 0.036 0.000 0.000 0.350 C6 C1 #1 C9 #9 N2 20 20 1 45 0 -168.084 0.033 0.000 0.000 0.350 C6 C5 #5 C4 #4 H4 20 20 20 5 0 138.522 0.233 -0.057 0.000 0.307 C6 C5 #5 C8 #8 C7 20 20 20 20 4 16.883 0.000 0.000 0.000 0.000 C6 C5 #5 C8 #8 C10 20 20 20 1 0 120.891 0.077 -0.063 -0.064 0.140 C6 C5 #5 C8 #8 H7 20 20 20 5 0 -104.159 0.236 -0.057 0.000 0.307 C6 C7 #7 C2 #2 C9 20 20 1 1 5 -29.101 0.183 0.000 0.000 0.350 C6 C7 #7 C2 #2 H2 20 20 1 5 0 -162.074 0.074 0.000 0.000 0.361 C6 C7 #7 C8 #8 C10 20 20 20 1 0 -119.472 0.075 -0.063 -0.064 0.140 C6 C7 #7 C8 #8 H7 20 20 20 5 0 102.536 0.225 -0.057 0.000 0.307 C6 C7 #7 N3 #13 O5 20 20 45 32 0 18.154 0.000 0.000 0.000 0.000 C6 C7 #7 N3 #13 O6 20 20 45 32 0 -162.200 0.000 0.000 0.000 0.000 C7 C2 #2 C3 #3 C10 20 1 1 1 5 43.898 0.039 0.200 -0.800 1.500 C7 C2 #2 C3 #3 H3 20 1 1 5 0 172.780 0.011 0.000 0.000 0.300 C7 C2 #2 C9 #9 N1 20 1 1 45 0 -73.123 0.034 0.000 0.000 0.300 C7 C2 #2 C9 #9 N2 20 1 1 45 0 168.044 0.028 0.000 0.000 0.300 C7 C6 #6 C1 #1 C9 20 20 20 1 5 32.041 0.105 0.000 0.000 0.236 C7 C6 #6 C1 #1 H1 20 20 20 5 0 169.044 0.024 -0.057 0.000 0.307 C7 C6 #6 C5 #5 C8 20 20 20 20 4 -16.948 0.000 0.000 0.000 0.000 C7 C6 #6 C5 #5 H5 20 20 20 5 0 -145.852 0.182 -0.057 0.000 0.307 C7 C8 #8 C5 #5 H5 20 20 20 5 0 143.127 0.202 -0.057 0.000 0.307 C7 C8 #8 C10 #10 H8 20 20 1 5 0 -76.814 0.066 0.000 0.000 0.361 C7 C8 #8 C10 #10 H9 20 20 1 5 0 159.105 0.098 0.000 0.000 0.361 C8 C5 #5 C4 #4 H4 20 20 20 5 0 -131.857 0.269 -0.057 0.000 0.307 C8 C5 #5 C6 #6 H6 20 20 20 5 0 110.469 0.270 -0.057 0.000 0.307 C8 C7 #7 C2 #2 C9 20 20 1 1 0 -122.457 0.349 0.000 0.000 0.350 C8 C7 #7 C2 #2 H2 20 20 1 5 0 104.570 0.305 0.000 0.000 0.361 C8 C7 #7 C6 #6 H6 20 20 20 5 0 -107.427 0.255 -0.057 0.000 0.307 C8 C7 #7 N3 #13 O5 20 20 45 32 0 123.023 0.000 0.000 0.000 0.000 C8 C7 #7 N3 #13 O6 20 20 45 32 0 -57.331 0.000 0.000 0.000 0.000 C8 C10 #10 C3 #3 H3 20 1 1 5 0 177.454 0.001 0.000 0.000 0.300 C9 C1 #1 C4 #4 H4 1 20 20 5 0 119.634 0.425 0.067 0.081 0.347 C9 C1 #1 C6 #6 H6 1 20 20 5 0 -114.035 0.426 0.067 0.081 0.347 C9 C2 #2 C3 #3 C10 1 1 1 1 0 151.402 0.316 0.103 0.681 0.332 C9 C2 #2 C3 #3 H3 1 1 1 5 0 -79.716 -0.169 0.639 -0.630 0.264 C9 C2 #2 C7 #7 N3 1 1 20 45 0 103.606 0.289 0.000 0.000 0.350 C10 C3 #3 C2 #2 H2 1 1 1 5 0 -78.229 -0.163 0.639 -0.630 0.264 C10 C3 #3 C4 #4 H4 1 1 20 5 0 99.670 0.260 0.000 0.000 0.350 C10 C8 #8 C5 #5 H5 1 20 20 5 0 -112.866 0.424 0.067 0.081 0.347 C10 C8 #8 C7 #7 N3 1 20 20 45 0 118.286 0.200 0.000 0.000 0.200 N1 C9 #9 C1 #1 H1 45 1 20 5 0 -61.012 0.000 0.000 0.000 0.350 N1 C9 #9 C2 #2 H2 45 1 1 5 0 57.736 0.001 0.000 0.000 0.300 N1 C9 #9 N2 #12 O3 45 1 45 32 0 -85.999 0.040 0.000 0.000 0.100 N1 C9 #9 N2 #12 O4 45 1 45 32 0 96.069 0.066 0.000 0.000 0.100 N2 C9 #9 C1 #1 H1 45 1 20 5 0 58.395 0.001 0.000 0.000 0.350 N2 C9 #9 C2 #2 H2 45 1 1 5 0 -61.096 0.000 0.000 0.000 0.300 N2 C9 #9 N1 #11 O1 45 1 45 32 0 90.598 0.052 0.000 0.000 0.100 N2 C9 #9 N1 #11 O2 45 1 45 32 0 -90.931 0.052 0.000 0.000 0.100 N3 C7 #7 C2 #2 H2 45 20 1 5 0 -29.366 0.181 0.000 0.000 0.350 N3 C7 #7 C6 #6 H6 45 20 20 5 0 12.906 0.178 0.000 0.000 0.200 N3 C7 #7 C8 #8 H7 45 20 20 5 0 -19.706 0.151 0.000 0.000 0.200 H1 C1 #1 C4 #4 H4 5 20 20 5 0 -18.839 0.329 0.000 0.000 0.424 H1 C1 #1 C6 #6 H6 5 20 20 5 0 22.968 0.288 0.000 0.000 0.424 H2 C2 #2 C3 #3 H3 5 1 1 5 0 50.654 -0.578 0.284 -1.386 0.314 H3 C3 #3 C4 #4 H4 5 1 20 5 0 -28.726 0.183 0.000 0.000 0.344 H3 C3 #3 C10 #10 H8 5 1 1 5 0 -64.649 -0.924 0.284 -1.386 0.314 H3 C3 #3 C10 #10 H9 5 1 1 5 0 60.122 -0.829 0.284 -1.386 0.314 H4 C4 #4 C5 #5 H5 5 20 20 5 0 13.559 0.373 0.000 0.000 0.424 H5 C5 #5 C6 #6 H6 5 20 20 5 0 -18.435 0.333 0.000 0.000 0.424 H5 C5 #5 C8 #8 H7 5 20 20 5 0 22.085 0.297 0.000 0.000 0.424 H7 C8 #8 C10 #10 H8 5 20 1 5 0 59.989 0.000 0.000 0.000 0.344 H7 C8 #8 C10 #10 H9 5 20 1 5 0 -64.092 0.004 0.000 0.000 0.344 TOTAL TORSION STRAIN ENERGY = 12.0981 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -31.643 22.593 63.500 -40.907 -54.863 0.627 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C2 #2 2.863 1.558 2.623 -1.065 0.000 3.938 0.068 C6 #6 C3 #3 2.844 1.686 2.798 -1.112 0.000 3.938 0.068 C7 #7 C4 #4 2.606 4.242 6.179 -1.938 0.000 3.938 0.068 C8 #8 C1 #1 3.106 0.510 1.143 -0.632 0.000 3.938 0.068 C9 #9 C5 #5 3.241 0.235 0.715 -0.480 0.000 3.938 0.068 C9 #9 C8 #8 3.551 -0.020 0.246 -0.266 0.000 3.938 0.068 C10 #10 C1 #1 3.537 -0.015 0.258 -0.273 0.000 3.938 0.068 C10 #10 C6 #6 3.226 0.260 0.755 -0.496 0.000 3.938 0.068 C10 #10 C9 #9 3.678 -0.052 0.160 -0.212 0.000 3.938 0.068 N1 #11 C3 #3 3.809 -0.064 0.124 -0.187 0.000 3.984 0.070 N1 #11 C4 #4 3.810 -0.064 0.123 -0.187 0.000 3.984 0.070 N1 #11 C5 #5 4.277 -0.060 0.028 -0.088 0.000 3.984 0.070 N1 #11 C6 #6 3.033 0.888 1.705 -0.817 0.000 3.984 0.070 N1 #11 C7 #7 3.065 0.765 1.529 -0.763 15.409 3.984 0.070 N1 #11 C8 #8 4.487 -0.049 0.015 -0.064 0.000 3.984 0.070 N2 #12 C3 #3 2.943 1.324 2.315 -0.992 0.000 3.984 0.070 N2 #12 C4 #4 3.104 0.638 1.343 -0.705 0.000 3.984 0.070 N2 #12 C5 #5 4.329 -0.057 0.024 -0.081 0.000 3.984 0.070 N2 #12 C6 #6 3.799 -0.063 0.127 -0.190 0.000 3.984 0.070 N2 #12 C7 #7 3.809 -0.064 0.123 -0.187 12.441 3.984 0.070 N2 #12 C10 #10 4.427 -0.052 0.018 -0.070 0.000 3.984 0.070 N3 #13 C1 #1 3.694 -0.048 0.180 -0.228 0.000 3.984 0.070 N3 #13 C3 #3 3.686 -0.046 0.185 -0.232 0.000 3.984 0.070 N3 #13 C4 #4 4.083 -0.068 0.051 -0.119 0.000 3.984 0.070 N3 #13 C5 #5 3.445 0.059 0.419 -0.360 0.000 3.984 0.070 N3 #13 C9 #9 3.421 0.078 0.454 -0.376 27.542 3.984 0.070 N3 #13 C10 #10 3.534 0.004 0.309 -0.305 0.000 3.984 0.070 N3 #13 N1 #11 3.453 0.086 0.479 -0.393 60.580 4.028 0.072 O1 #14 C1 #1 3.582 -0.058 0.143 -0.201 0.000 3.795 0.069 O1 #14 C2 #2 2.798 1.339 2.332 -0.993 0.000 3.795 0.069 O1 #14 C3 #3 4.281 -0.048 0.014 -0.063 0.000 3.795 0.069 O1 #14 C6 #6 3.797 -0.069 0.068 -0.137 0.000 3.795 0.069 O1 #14 C7 #7 3.355 0.010 0.318 -0.308 -12.222 3.795 0.069 O1 #14 N2 #12 3.024 0.564 1.235 -0.671 -33.701 3.850 0.070 O1 #14 N3 #13 3.304 0.079 0.458 -0.379 -41.132 3.850 0.070 O2 #15 C1 #1 2.800 1.323 2.309 -0.986 0.000 3.795 0.069 O2 #15 C2 #2 3.593 -0.060 0.138 -0.197 0.000 3.795 0.069 O2 #15 C4 #4 4.314 -0.047 0.013 -0.059 0.000 3.795 0.069 O2 #15 C6 #6 3.339 0.019 0.337 -0.318 0.000 3.795 0.069 O2 #15 C7 #7 3.843 -0.068 0.059 -0.127 -10.689 3.795 0.069 O2 #15 N2 #12 3.028 0.550 1.214 -0.664 -33.648 3.850 0.070 O2 #15 N3 #13 4.204 -0.056 0.022 -0.079 -32.435 3.850 0.070 O3 #16 C1 #1 3.601 -0.060 0.134 -0.194 0.000 3.795 0.069 O3 #16 C2 #2 2.817 1.230 2.181 -0.951 0.000 3.795 0.069 O3 #16 C3 #3 3.262 0.074 0.443 -0.370 0.000 3.795 0.069 O3 #16 C4 #4 3.910 -0.067 0.047 -0.114 0.000 3.795 0.069 O3 #16 C7 #7 4.308 -0.047 0.013 -0.060 -9.548 3.795 0.069 O3 #16 N1 #11 2.986 0.682 1.409 -0.727 -34.114 3.850 0.070 O3 #16 O1 #14 3.202 0.010 0.349 -0.339 27.609 3.620 0.076 O3 #16 O2 #15 3.885 -0.065 0.031 -0.096 22.817 3.620 0.076 O4 #17 C1 #1 2.772 1.499 2.551 -1.052 0.000 3.795 0.069 O4 #17 C2 #2 3.560 -0.055 0.154 -0.210 0.000 3.795 0.069 O4 #17 C3 #3 3.662 -0.066 0.109 -0.174 0.000 3.795 0.069 O4 #17 C4 #4 3.372 0.001 0.299 -0.298 0.000 3.795 0.069 O4 #17 C6 #6 4.276 -0.048 0.015 -0.063 0.000 3.795 0.069 O4 #17 N1 #11 3.077 0.423 1.022 -0.600 -33.123 3.850 0.070 O4 #17 O1 #14 3.977 -0.060 0.022 -0.082 22.297 3.620 0.076 O4 #17 O2 #15 3.326 -0.044 0.221 -0.265 26.597 3.620 0.076 O5 #18 C1 #1 3.960 -0.065 0.040 -0.104 0.000 3.795 0.069 O5 #18 C2 #2 3.397 -0.010 0.274 -0.284 0.000 3.795 0.069 O5 #18 C5 #5 4.010 -0.062 0.034 -0.096 0.000 3.795 0.069 O5 #18 C6 #6 2.832 1.146 2.063 -0.918 0.000 3.795 0.069 O5 #18 C8 #8 3.510 -0.046 0.184 -0.230 0.000 3.795 0.069 O5 #18 C9 #9 3.773 -0.069 0.074 -0.143 -21.697 3.795 0.069 O5 #18 N1 #11 3.373 0.028 0.359 -0.331 -40.347 3.850 0.070 O5 #18 O1 #14 3.248 -0.015 0.295 -0.310 27.230 3.620 0.076 O5 #18 O2 #15 3.818 -0.069 0.038 -0.108 23.215 3.620 0.076 O6 #19 C2 #2 3.115 0.254 0.752 -0.498 0.000 3.795 0.069 O6 #19 C3 #3 4.092 -0.058 0.026 -0.084 0.000 3.795 0.069 O6 #19 C5 #5 4.229 -0.051 0.017 -0.068 0.000 3.795 0.069 O6 #19 C6 #6 3.694 -0.067 0.097 -0.165 0.000 3.795 0.069 O6 #19 C8 #8 2.997 0.509 1.148 -0.639 0.000 3.795 0.069 O6 #19 C9 #9 4.265 -0.049 0.015 -0.064 -19.226 3.795 0.069 O6 #19 C10 #10 3.640 -0.064 0.117 -0.181 0.000 3.795 0.069 O6 #19 N1 #11 4.367 -0.048 0.013 -0.061 -31.265 3.850 0.070 O6 #19 O1 #14 3.964 -0.061 0.023 -0.084 22.368 3.620 0.076 H1 #20 C2 #2 3.355 -0.021 0.068 -0.089 0.000 3.599 0.028 H1 #20 C3 #3 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H1 #20 C5 #5 2.840 0.209 0.470 -0.261 0.000 3.599 0.028 H1 #20 C7 #7 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H1 #20 N1 #11 2.982 0.122 0.335 -0.212 0.000 3.667 0.028 H1 #20 N2 #12 2.960 0.141 0.364 -0.223 0.000 3.667 0.028 H1 #20 O2 #15 2.800 0.096 0.325 -0.229 0.000 3.368 0.034 H1 #20 O4 #17 2.752 0.139 0.395 -0.256 0.000 3.368 0.034 H2 #21 C1 #1 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H2 #21 C4 #4 3.396 -0.024 0.058 -0.082 0.000 3.599 0.028 H2 #21 C5 #5 3.857 -0.024 0.011 -0.036 0.000 3.599 0.028 H2 #21 C6 #6 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028 H2 #21 C8 #8 3.181 0.004 0.130 -0.126 0.000 3.599 0.028 H2 #21 C10 #10 2.871 0.175 0.419 -0.244 0.000 3.599 0.028 H2 #21 N1 #11 2.922 0.176 0.419 -0.242 0.000 3.667 0.028 H2 #21 N2 #12 2.929 0.169 0.408 -0.238 0.000 3.667 0.028 H2 #21 N3 #13 2.766 0.401 0.746 -0.345 0.000 3.667 0.028 H2 #21 O1 #14 2.718 0.175 0.453 -0.277 0.000 3.368 0.034 H2 #21 O3 #16 2.753 0.138 0.393 -0.256 0.000 3.368 0.034 H2 #21 O5 #18 3.665 -0.028 0.012 -0.040 0.000 3.368 0.034 H2 #21 O6 #19 2.918 0.026 0.202 -0.175 0.000 3.368 0.034 H3 #22 C1 #1 3.184 0.004 0.128 -0.125 0.000 3.599 0.028 H3 #22 C5 #5 3.398 -0.024 0.058 -0.082 0.000 3.599 0.028 H3 #22 C6 #6 3.850 -0.024 0.012 -0.036 0.000 3.599 0.028 H3 #22 C7 #7 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028 H3 #22 C8 #8 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028 H3 #22 C9 #9 2.887 0.159 0.394 -0.235 0.000 3.599 0.028 H3 #22 N2 #12 2.839 0.277 0.569 -0.291 0.000 3.667 0.028 H3 #22 O3 #16 2.883 0.043 0.232 -0.190 0.000 3.368 0.034 H3 #22 O4 #17 3.489 -0.033 0.022 -0.055 0.000 3.368 0.034 H3 #22 H2 #21 2.612 0.006 0.106 -0.100 0.000 2.970 0.022 H4 #23 C2 #2 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028 H4 #23 C6 #6 3.099 0.028 0.176 -0.149 0.000 3.599 0.028 H4 #23 C7 #7 3.688 -0.027 0.020 -0.048 0.000 3.599 0.028 H4 #23 C8 #8 3.337 -0.019 0.073 -0.092 0.000 3.599 0.028 H4 #23 C9 #9 3.263 -0.011 0.095 -0.106 0.000 3.599 0.028 H4 #23 C10 #10 3.099 0.028 0.176 -0.148 0.000 3.599 0.028 H4 #23 N2 #12 3.544 -0.027 0.043 -0.069 0.000 3.667 0.028 H4 #23 O4 #17 3.482 -0.033 0.022 -0.055 0.000 3.368 0.034 H4 #23 H1 #20 2.605 0.008 0.109 -0.101 0.000 2.970 0.022 H4 #23 H3 #22 2.571 0.017 0.128 -0.110 0.000 2.970 0.022 H5 #24 C1 #1 2.927 0.124 0.338 -0.215 0.000 3.599 0.028 H5 #24 C3 #3 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028 H5 #24 C7 #7 3.131 0.017 0.156 -0.139 0.000 3.599 0.028 H5 #24 C10 #10 3.203 0.000 0.120 -0.120 0.000 3.599 0.028 H5 #24 H4 #23 2.623 0.004 0.101 -0.097 0.000 2.970 0.022 H6 #25 C2 #2 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028 H6 #25 C4 #4 3.137 0.016 0.153 -0.137 0.000 3.599 0.028 H6 #25 C8 #8 2.922 0.128 0.346 -0.217 0.000 3.599 0.028 H6 #25 C9 #9 3.229 -0.005 0.108 -0.114 0.000 3.599 0.028 H6 #25 N1 #11 3.438 -0.022 0.063 -0.084 0.000 3.667 0.028 H6 #25 N3 #13 2.888 0.214 0.475 -0.261 0.000 3.667 0.028 H6 #25 O2 #15 3.427 -0.034 0.028 -0.062 0.000 3.368 0.034 H6 #25 O5 #18 2.677 0.228 0.533 -0.305 0.000 3.368 0.034 H6 #25 H1 #20 2.651 -0.002 0.089 -0.090 0.000 2.970 0.022 H6 #25 H5 #24 2.612 0.006 0.106 -0.100 0.000 2.970 0.022 H7 #26 C2 #2 3.483 -0.027 0.042 -0.069 0.000 3.599 0.028 H7 #26 C3 #3 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H7 #26 C4 #4 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H7 #26 C6 #6 2.853 0.194 0.447 -0.253 0.000 3.599 0.028 H7 #26 N3 #13 2.794 0.349 0.672 -0.323 0.000 3.667 0.028 H7 #26 O5 #18 3.641 -0.029 0.013 -0.041 0.000 3.368 0.034 H7 #26 O6 #19 3.006 -0.003 0.142 -0.144 0.000 3.368 0.034 H7 #26 H5 #24 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022 H8 #27 C2 #2 2.718 0.399 0.745 -0.346 0.000 3.599 0.028 H8 #27 C4 #4 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028 H8 #27 C5 #5 3.394 -0.024 0.059 -0.082 0.000 3.599 0.028 H8 #27 C7 #7 2.823 0.230 0.501 -0.271 0.000 3.599 0.028 H8 #27 N3 #13 3.565 -0.027 0.040 -0.067 0.000 3.667 0.028 H8 #27 O6 #19 3.304 -0.034 0.044 -0.078 0.000 3.368 0.034 H8 #27 H2 #21 2.723 -0.012 0.064 -0.076 0.000 2.970 0.022 H8 #27 H3 #22 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022 H8 #27 H7 #26 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022 H9 #28 C2 #2 3.430 -0.025 0.051 -0.077 0.000 3.599 0.028 H9 #28 C4 #4 2.750 0.340 0.661 -0.321 0.000 3.599 0.028 H9 #28 C5 #5 2.716 0.403 0.751 -0.348 0.000 3.599 0.028 H9 #28 C7 #7 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H9 #28 H3 #22 2.628 0.003 0.098 -0.096 0.000 2.970 0.022 H9 #28 H4 #23 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H9 #28 H7 #26 2.697 -0.009 0.072 -0.081 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-((HYDROXYIMINO)(METHYLTHIO)METHYL)-1-METHYLPYRIDINIUM CHL 981051408 New Structure Name/Conformational Index: CUJYUB10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S O1 #2 -O- C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CR C6 #8 CB C7 #9 C=N C8 #10 CR N1 #11 NPD+ N2 #12 N=C H1 #13 HO H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 O1 #2 6 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 1 C6 #8 37 C7 #9 3 C8 #10 1 N1 #11 58 N2 #12 9 H1 #13 21 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 N1 #11 1.000 N2 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 O1 #2 -0.337 C1 #3 -0.150 C2 #4 -0.150 C3 #5 -0.150 C4 #6 0.211 C5 #7 0.488 C6 #8 0.447 C7 #9 0.505 C8 #10 0.230 N1 #11 -0.210 N2 #12 -0.513 H1 #13 0.400 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 77.34275 Bond Stretching 2.45778 Angle Bending 6.13781 Out-of-Plane Bending 0.01620 Stretch-Bend 1.22785 Bond Torsion Rotatable Bonds 7.92815 Ring Bonds 0.09449 Total Torsion 8.02265 Nonbonded vdW Repulsion 51.89514 vdW Attraction -25.25206 Net vdW 26.64309 Electrostatic 32.83737 RMS gradient = 3.00E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C7 #9 15 3 0 1.759 1.748 0.011 0.029 3.536 S1 #1 C8 #10 15 1 0 1.807 1.805 0.002 0.001 2.893 O1 #2 N2 #12 6 9 0 1.399 1.395 0.004 0.005 4.491 O1 #2 H1 #13 6 21 0 0.977 0.972 0.005 0.017 7.794 C1 #3 C2 #4 37 37 0 1.389 1.374 0.015 0.082 5.573 C1 #3 C6 #8 37 37 0 1.402 1.374 0.028 0.304 5.573 C1 #3 H2 #14 37 5 0 1.089 1.084 0.005 0.010 5.306 C2 #4 C3 #5 37 37 0 1.385 1.374 0.011 0.050 5.573 C2 #4 H3 #15 37 5 0 1.090 1.084 0.006 0.012 5.306 C3 #5 C4 #6 37 37 0 1.389 1.374 0.015 0.089 5.573 C3 #5 H4 #16 37 5 0 1.089 1.084 0.005 0.008 5.306 C4 #6 N1 #11 37 58 0 1.355 1.326 0.029 0.438 7.432 C4 #6 H5 #17 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #7 N1 #11 1 58 0 1.478 1.451 0.027 0.222 4.329 C5 #7 H6 #18 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #7 H7 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #7 H8 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #8 C7 #9 37 3 1 1.490 1.457 0.033 0.339 4.488 C6 #8 N1 #11 37 58 0 1.365 1.326 0.039 0.761 7.432 C7 #9 N2 #12 3 9 0 1.301 1.290 0.011 0.084 10.077 C8 #10 H9 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #10 H10 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #10 H11 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.4578 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C7 S1 #1 C8 3 15 1 0 100.175 97.326 2.849 0.231 1.325 N2 O1 #2 H1 9 6 21 0 104.013 101.592 2.421 0.141 1.115 C2 C1 #3 C6 37 37 37 0 119.990 119.977 0.013 0.000 0.669 C2 C1 #3 H2 37 37 5 0 119.018 120.571 -1.553 0.030 0.563 C6 C1 #3 H2 37 37 5 0 120.979 120.571 0.408 0.002 0.563 C1 C2 #4 C3 37 37 37 0 119.117 119.977 -0.860 0.011 0.669 C1 C2 #4 H3 37 37 5 0 120.394 120.571 -0.177 0.000 0.563 C3 C2 #4 H3 37 37 5 0 120.485 120.571 -0.086 0.000 0.563 C2 C3 #5 C4 37 37 37 0 119.519 119.977 -0.458 0.003 0.669 C2 C3 #5 H4 37 37 5 0 120.182 120.571 -0.389 0.002 0.563 C4 C3 #5 H4 37 37 5 0 120.298 120.571 -0.273 0.001 0.563 C3 C4 #6 N1 37 37 58 0 121.318 120.052 1.266 0.035 1.014 C3 C4 #6 H5 37 37 5 0 120.886 120.571 0.315 0.001 0.563 N1 C4 #6 H5 58 37 5 0 117.797 113.316 4.481 0.298 0.699 N1 C5 #7 H6 58 1 5 0 109.369 105.481 3.888 0.242 0.750 N1 C5 #7 H7 58 1 5 0 108.100 105.481 2.619 0.111 0.750 N1 C5 #7 H8 58 1 5 0 109.350 105.481 3.869 0.239 0.750 H6 C5 #7 H7 5 1 5 0 112.694 108.836 3.858 0.164 0.516 H6 C5 #7 H8 5 1 5 0 107.890 108.836 -0.946 0.010 0.516 H7 C5 #7 H8 5 1 5 0 109.402 108.836 0.566 0.004 0.516 C1 C6 #8 C7 37 37 3 1 120.476 114.475 6.001 0.604 0.798 C1 C6 #8 N1 37 37 58 0 119.885 120.052 -0.167 0.001 1.014 C7 C6 #8 N1 3 37 58 1 119.578 111.566 8.012 1.506 1.134 S1 C7 #9 C6 15 3 37 1 115.467 113.305 2.162 0.105 1.037 S1 C7 #9 N2 15 3 9 0 125.877 119.679 6.198 0.835 1.036 C6 C7 #9 N2 37 3 9 1 118.656 119.569 -0.913 0.018 0.997 S1 C8 #10 H9 15 1 5 0 109.063 109.609 -0.546 0.004 0.576 S1 C8 #10 H10 15 1 5 0 110.393 109.609 0.784 0.008 0.576 S1 C8 #10 H11 15 1 5 0 111.414 109.609 1.805 0.041 0.576 H9 C8 #10 H10 5 1 5 0 108.435 108.836 -0.401 0.002 0.516 H9 C8 #10 H11 5 1 5 0 108.184 108.836 -0.652 0.005 0.516 H10 C8 #10 H11 5 1 5 0 109.277 108.836 0.441 0.002 0.516 C4 N1 #11 C5 37 58 1 0 118.024 119.236 -1.212 0.033 1.003 C4 N1 #11 C6 37 58 37 0 120.164 122.710 -2.546 0.144 0.996 C5 N1 #11 C6 1 58 37 0 121.810 119.236 2.574 0.143 1.003 O1 N2 #12 C7 6 9 3 0 112.793 106.872 5.921 1.163 1.579 TOTAL ANGLE STRAIN ENERGY = 6.1378 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C7 S1 #1 C8 3 15 1 0 100.175 2.849 0.011 0.023 0.300 C8 S1 #1 C7 1 15 3 0 100.175 2.849 0.002 0.004 0.300 N2 O1 #2 H1 9 6 21 0 104.013 2.421 0.004 0.007 0.300 H1 O1 #2 N2 21 6 9 0 104.013 2.421 0.005 0.003 0.100 C2 C1 #3 C6 37 37 37 0 119.990 0.013 0.015 0.000 -0.411 C6 C1 #3 C2 37 37 37 0 119.990 0.013 0.028 0.000 -0.411 C2 C1 #3 H2 37 37 5 0 119.018 -1.553 0.015 -0.014 0.250 H2 C1 #3 C2 5 37 37 0 119.018 -1.553 0.005 -0.006 0.279 C6 C1 #3 H2 37 37 5 0 120.979 0.408 0.028 0.007 0.250 H2 C1 #3 C6 5 37 37 0 120.979 0.408 0.005 0.001 0.279 C1 C2 #4 C3 37 37 37 0 119.117 -0.860 0.015 0.013 -0.411 C3 C2 #4 C1 37 37 37 0 119.117 -0.860 0.011 0.010 -0.411 C1 C2 #4 H3 37 37 5 0 120.394 -0.177 0.015 -0.002 0.250 H3 C2 #4 C1 5 37 37 0 120.394 -0.177 0.006 -0.001 0.279 C3 C2 #4 H3 37 37 5 0 120.485 -0.086 0.011 -0.001 0.250 H3 C2 #4 C3 5 37 37 0 120.485 -0.086 0.006 0.000 0.279 C2 C3 #5 C4 37 37 37 0 119.519 -0.458 0.011 0.005 -0.411 C4 C3 #5 C2 37 37 37 0 119.519 -0.458 0.015 0.007 -0.411 C2 C3 #5 H4 37 37 5 0 120.182 -0.389 0.011 -0.003 0.250 H4 C3 #5 C2 5 37 37 0 120.182 -0.389 0.005 -0.001 0.279 C4 C3 #5 H4 37 37 5 0 120.298 -0.273 0.015 -0.003 0.250 H4 C3 #5 C4 5 37 37 0 120.298 -0.273 0.005 -0.001 0.279 C3 C4 #6 N1 37 37 58 0 121.318 1.266 0.015 0.014 0.300 N1 C4 #6 C3 58 37 37 0 121.318 1.266 0.029 0.028 0.300 C3 C4 #6 H5 37 37 5 0 120.886 0.315 0.015 0.003 0.250 H5 C4 #6 C3 5 37 37 0 120.886 0.315 0.004 0.001 0.279 N1 C4 #6 H5 58 37 5 0 117.797 4.481 0.029 0.100 0.300 H5 C4 #6 N1 5 37 58 0 117.797 4.481 0.004 0.004 0.100 N1 C5 #7 H6 58 1 5 0 109.369 3.888 0.027 0.080 0.300 H6 C5 #7 N1 5 1 58 0 109.369 3.888 -0.001 -0.001 0.100 N1 C5 #7 H7 58 1 5 0 108.100 2.619 0.027 0.054 0.300 H7 C5 #7 N1 5 1 58 0 108.100 2.619 -0.001 -0.001 0.100 N1 C5 #7 H8 58 1 5 0 109.350 3.869 0.027 0.080 0.300 H8 C5 #7 N1 5 1 58 0 109.350 3.869 0.001 0.001 0.100 H6 C5 #7 H7 5 1 5 0 112.694 3.858 -0.001 -0.001 0.115 H7 C5 #7 H6 5 1 5 0 112.694 3.858 -0.001 -0.001 0.115 H6 C5 #7 H8 5 1 5 0 107.890 -0.946 -0.001 0.000 0.115 H8 C5 #7 H6 5 1 5 0 107.890 -0.946 0.001 0.000 0.115 H7 C5 #7 H8 5 1 5 0 109.402 0.566 -0.001 0.000 0.115 H8 C5 #7 H7 5 1 5 0 109.402 0.566 0.001 0.000 0.115 C1 C6 #8 C7 37 37 3 1 120.476 6.001 0.028 0.093 0.217 C7 C6 #8 C1 3 37 37 1 120.476 6.001 0.033 0.090 0.179 C1 C6 #8 N1 37 37 58 0 119.885 -0.167 0.028 -0.004 0.300 N1 C6 #8 C1 58 37 37 0 119.885 -0.167 0.039 -0.005 0.300 C7 C6 #8 N1 3 37 58 1 119.578 8.012 0.033 0.202 0.300 N1 C6 #8 C7 58 37 3 1 119.578 8.012 0.039 0.237 0.300 S1 C7 #9 C6 15 3 37 2 115.467 2.162 0.011 0.029 0.500 C6 C7 #9 S1 37 3 15 2 115.467 2.162 0.033 0.055 0.300 S1 C7 #9 N2 15 3 9 0 125.877 6.198 0.011 0.084 0.500 N2 C7 #9 S1 9 3 15 0 125.877 6.198 0.011 0.051 0.300 C6 C7 #9 N2 37 3 9 2 118.656 -0.913 0.033 -0.023 0.300 N2 C7 #9 C6 9 3 37 2 118.656 -0.913 0.011 -0.008 0.300 S1 C8 #10 H9 15 1 5 0 109.063 -0.546 0.002 -0.001 0.255 H9 C8 #10 S1 5 1 15 0 109.063 -0.546 0.000 0.000 0.018 S1 C8 #10 H10 15 1 5 0 110.393 0.784 0.002 0.001 0.255 H10 C8 #10 S1 5 1 15 0 110.393 0.784 0.000 0.000 0.018 S1 C8 #10 H11 15 1 5 0 111.414 1.805 0.002 0.002 0.255 H11 C8 #10 S1 5 1 15 0 111.414 1.805 -0.001 0.000 0.018 H9 C8 #10 H10 5 1 5 0 108.435 -0.401 0.000 0.000 0.115 H10 C8 #10 H9 5 1 5 0 108.435 -0.401 0.000 0.000 0.115 H9 C8 #10 H11 5 1 5 0 108.184 -0.652 0.000 0.000 0.115 H11 C8 #10 H9 5 1 5 0 108.184 -0.652 -0.001 0.000 0.115 H10 C8 #10 H11 5 1 5 0 109.277 0.441 0.000 0.000 0.115 H11 C8 #10 H10 5 1 5 0 109.277 0.441 -0.001 0.000 0.115 C4 N1 #11 C5 37 58 1 0 118.024 -1.212 0.029 -0.027 0.300 C5 N1 #11 C4 1 58 37 0 118.024 -1.212 0.027 -0.025 0.300 C4 N1 #11 C6 37 58 37 0 120.164 -2.546 0.029 -0.057 0.300 C6 N1 #11 C4 37 58 37 0 120.164 -2.546 0.039 -0.075 0.300 C5 N1 #11 C6 1 58 37 0 121.810 2.574 0.027 0.053 0.300 C6 N1 #11 C5 37 58 1 0 121.810 2.574 0.039 0.076 0.300 O1 N2 #12 C7 6 9 3 0 112.793 5.921 0.004 0.017 0.300 C7 N2 #12 O1 3 9 6 0 112.793 5.921 0.011 0.049 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2279 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 H2 #14 37 37 37 5 -1.131 0.000 0.015 C2 C1 H2 C6 #8 37 37 5 37 1.120 0.000 0.015 C6 C1 H2 C2 #4 37 37 5 37 -1.142 0.000 0.015 C1 C2 C3 H3 #15 37 37 37 5 0.663 0.000 0.015 C1 C2 H3 C3 #5 37 37 5 37 -0.671 0.000 0.015 C3 C2 H3 C1 #3 37 37 5 37 0.672 0.000 0.015 C2 C3 C4 H4 #16 37 37 37 5 0.252 0.000 0.015 C2 C3 H4 C4 #6 37 37 5 37 -0.253 0.000 0.015 C4 C3 H4 C2 #4 37 37 5 37 0.254 0.000 0.015 C3 C4 N1 H5 #17 37 37 58 5 -0.065 0.000 0.035 C3 C4 H5 N1 #11 37 37 5 58 0.064 0.000 0.035 N1 C4 H5 C3 #5 58 37 5 37 -0.062 0.000 0.035 C1 C6 C7 N1 #11 37 37 3 58 2.465 0.005 0.035 C1 C6 N1 C7 #9 37 37 58 3 -2.450 0.005 0.035 C7 C6 N1 C1 #3 3 37 58 37 2.443 0.005 0.035 S1 C7 C6 N2 #12 15 3 37 9 -0.167 0.000 0.130 S1 C7 N2 C6 #8 15 3 9 37 0.186 0.000 0.130 C6 C7 N2 S1 #1 37 3 9 15 -0.172 0.000 0.130 C4 N1 C5 C6 #8 37 58 1 37 0.433 0.000 0.025 C4 N1 C6 C5 #7 37 58 37 1 -0.442 0.000 0.025 C5 N1 C6 C4 #6 1 58 37 37 0.450 0.000 0.025 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0162 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C7 #9 C6 #8 C1 15 3 37 37 1 48.088 1.384 0.000 2.500 0.000 S1 C7 #9 C6 #8 N1 15 3 37 58 1 -134.746 1.261 0.000 2.500 0.000 S1 C7 #9 N2 #12 O1 15 3 9 6 0 -1.348 0.009 0.000 16.000 0.000 O1 N2 #12 C7 #9 C6 6 9 3 37 0 178.440 0.012 0.000 16.000 0.000 C1 C2 #4 C3 #5 C4 37 37 37 37 0 0.268 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 H4 37 37 37 5 0 -179.441 0.001 0.000 7.000 0.000 C1 C6 #8 C7 #9 N2 37 37 3 9 1 -131.722 1.393 0.000 2.500 0.000 C1 C6 #8 N1 #11 C4 37 37 58 37 0 0.483 0.000 0.000 6.000 0.000 C1 C6 #8 N1 #11 C5 37 37 58 1 0 -178.997 0.002 0.000 6.000 0.000 C2 C1 #3 C6 #8 C7 37 37 37 3 0 177.410 0.014 0.000 7.000 0.000 C2 C1 #3 C6 #8 N1 37 37 37 58 0 0.253 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 N1 37 37 37 58 0 0.471 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H5 37 37 37 5 0 -179.605 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #3 C6 37 37 37 37 0 -0.620 0.001 0.000 7.000 0.000 C3 C2 #4 C1 #3 H2 37 37 37 5 0 178.086 0.008 0.000 7.000 0.000 C3 C4 #6 N1 #11 C5 37 37 58 1 0 178.649 0.003 0.000 6.000 0.000 C3 C4 #6 N1 #11 C6 37 37 58 37 0 -0.851 0.001 0.000 6.000 0.000 C4 C3 #5 C2 #4 H3 37 37 37 5 0 179.499 0.001 0.000 7.000 0.000 C4 N1 #11 C5 #7 H6 37 58 1 5 0 -136.482 0.000 0.000 0.000 0.000 C4 N1 #11 C5 #7 H7 37 58 1 5 0 100.484 0.000 0.000 0.000 0.000 C4 N1 #11 C5 #7 H8 37 58 1 5 0 -18.541 0.000 0.000 0.000 0.000 C4 N1 #11 C6 #8 C7 37 58 37 3 0 -176.700 0.020 0.000 6.000 0.000 C5 N1 #11 C4 #6 H5 1 58 37 5 0 -1.278 0.003 0.000 6.000 0.000 C5 N1 #11 C6 #8 C7 1 58 37 3 0 3.820 0.027 0.000 6.000 0.000 C6 C1 #3 C2 #4 H3 37 37 37 5 0 -179.852 0.000 0.000 7.000 0.000 C6 C7 #9 S1 #1 C8 37 3 15 1 2 114.139 1.185 0.000 1.423 0.000 C6 N1 #11 C4 #6 H5 37 58 37 5 0 179.223 0.001 0.000 6.000 0.000 C6 N1 #11 C5 #7 H6 37 58 1 5 0 43.008 0.000 0.000 0.000 0.000 C6 N1 #11 C5 #7 H7 37 58 1 5 0 -80.026 0.000 0.000 0.000 0.000 C6 N1 #11 C5 #7 H8 37 58 1 5 0 160.949 0.000 0.000 0.000 0.000 C7 S1 #1 C8 #10 H9 3 15 1 5 0 -170.868 0.022 0.000 0.000 0.400 C7 S1 #1 C8 #10 H10 3 15 1 5 0 -51.829 0.018 0.000 0.000 0.400 C7 S1 #1 C8 #10 H11 3 15 1 5 0 69.780 0.026 0.000 0.000 0.400 C7 C6 #8 C1 #3 H2 3 37 37 5 0 -1.271 0.003 0.000 7.000 0.000 C7 N2 #12 O1 #2 H1 3 9 6 21 0 -167.837 0.160 0.000 3.600 0.000 C8 S1 #1 C7 #9 N2 1 15 3 9 0 -66.067 1.189 0.000 1.423 0.000 N1 C4 #6 C3 #5 H4 58 37 37 5 0 -179.821 0.000 0.000 7.000 0.000 N1 C6 #8 C1 #3 H2 58 37 37 5 0 -178.428 0.005 0.000 7.000 0.000 N1 C6 #8 C7 #9 N2 58 37 3 9 1 45.444 1.269 0.000 2.500 0.000 H2 C1 #3 C2 #4 H3 5 37 37 5 0 -1.145 0.003 0.000 7.000 0.000 H3 C2 #4 C3 #5 H4 5 37 37 5 0 -0.210 0.000 0.000 7.000 0.000 H4 C3 #5 C4 #6 H5 5 37 37 5 0 0.104 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.0226 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 67.409 26.643 51.895 -25.252 32.837 7.928 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 2.877 3.577 5.726 -2.148 10.639 4.057 0.117 C1 #3 S1 #1 3.189 2.310 4.123 -1.813 4.279 4.286 0.134 C2 #4 S1 #1 4.520 -0.121 0.067 -0.189 4.044 4.286 0.134 C4 #6 S1 #1 5.008 -0.079 0.017 -0.096 -5.139 4.286 0.134 C4 #6 C1 #3 2.745 4.693 6.766 -2.073 -2.820 4.193 0.068 C5 #7 S1 #1 4.355 -0.120 0.075 -0.196 -13.647 4.180 0.128 C5 #7 O1 #2 4.001 -0.061 0.032 -0.092 -13.481 3.771 0.068 C5 #7 C1 #3 3.768 -0.044 0.178 -0.222 -4.775 4.075 0.067 C5 #7 C2 #4 4.254 -0.062 0.038 -0.100 -5.647 4.075 0.067 C5 #7 C3 #5 3.727 -0.035 0.203 -0.238 -4.826 4.075 0.067 C6 #8 O1 #2 3.645 -0.042 0.164 -0.207 -10.158 3.936 0.063 C6 #8 C3 #5 2.764 4.410 6.398 -1.988 -5.938 4.193 0.068 C7 #9 C2 #4 3.784 -0.044 0.180 -0.224 -4.919 4.095 0.067 C7 #9 C3 #5 4.253 -0.063 0.041 -0.104 -5.843 4.095 0.067 C7 #9 C4 #6 3.718 -0.028 0.224 -0.251 7.039 4.095 0.067 C7 #9 C5 #7 2.882 1.546 2.606 -1.060 20.927 3.961 0.068 C8 #10 O1 #2 3.089 0.260 0.757 -0.497 -8.200 3.771 0.068 C8 #10 C1 #3 4.584 -0.047 0.014 -0.061 -2.473 4.075 0.067 C8 #10 C5 #7 4.435 -0.048 0.014 -0.062 8.310 3.938 0.068 C8 #10 C6 #8 3.784 -0.047 0.169 -0.216 6.681 4.075 0.067 N1 #11 S1 #1 3.888 -0.107 0.231 -0.337 4.927 4.092 0.121 N1 #11 C2 #4 2.777 2.325 3.627 -1.303 2.775 3.975 0.064 N2 #12 C1 #3 3.547 0.011 0.308 -0.297 5.327 4.015 0.066 N2 #12 C4 #6 4.228 -0.061 0.034 -0.095 -8.403 4.015 0.066 N2 #12 C5 #7 2.824 1.510 2.569 -1.059 -28.927 3.867 0.069 N2 #12 C8 #10 3.289 0.106 0.502 -0.397 -8.800 3.867 0.069 N2 #12 N1 #11 2.930 0.591 1.286 -0.695 9.003 3.736 0.072 H1 #13 C7 #9 3.023 -0.018 0.098 -0.116 16.365 3.299 0.033 H2 #14 S1 #1 2.917 0.790 1.401 -0.611 -6.228 3.929 0.044 H2 #14 C3 #5 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025 H2 #14 C4 #6 3.834 -0.024 0.021 -0.046 2.706 3.793 0.025 H2 #14 C7 #9 2.742 0.394 0.734 -0.340 6.756 3.633 0.027 H2 #14 N1 #11 3.387 -0.033 0.036 -0.068 -2.283 3.409 0.033 H3 #15 C4 #6 3.390 -0.003 0.099 -0.102 2.292 3.793 0.025 H3 #15 C6 #8 3.408 -0.005 0.093 -0.099 4.831 3.793 0.025 H3 #15 H2 #14 2.468 0.061 0.204 -0.144 2.225 2.970 0.022 H4 #16 C1 #3 3.383 -0.002 0.102 -0.104 -1.632 3.793 0.025 H4 #16 C6 #8 3.852 -0.024 0.020 -0.044 5.709 3.793 0.025 H4 #16 N1 #11 3.374 -0.033 0.037 -0.070 -2.291 3.409 0.033 H4 #16 H3 #15 2.485 0.051 0.189 -0.137 2.210 2.970 0.022 H5 #17 C1 #3 3.833 -0.024 0.022 -0.046 -1.924 3.793 0.025 H5 #17 C2 #4 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H5 #17 C5 #7 2.580 0.760 1.242 -0.482 6.931 3.599 0.028 H5 #17 C6 #8 3.329 0.008 0.123 -0.115 4.944 3.793 0.025 H5 #17 H4 #16 2.497 0.046 0.179 -0.133 2.200 2.970 0.022 H6 #18 S1 #1 3.822 -0.043 0.063 -0.107 0.000 3.929 0.044 H6 #18 O1 #2 3.561 -0.031 0.015 -0.045 0.000 3.325 0.035 H6 #18 C1 #3 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025 H6 #18 C4 #6 3.228 0.037 0.177 -0.140 0.000 3.793 0.025 H6 #18 C6 #8 2.686 0.765 1.222 -0.457 0.000 3.793 0.025 H6 #18 C7 #9 2.642 0.631 1.062 -0.431 0.000 3.633 0.027 H6 #18 C8 #10 3.539 -0.028 0.035 -0.063 0.000 3.599 0.028 H6 #18 N2 #12 2.643 0.425 0.802 -0.377 0.000 3.489 0.031 H7 #19 C4 #6 2.998 0.179 0.405 -0.226 0.000 3.793 0.025 H7 #19 C6 #8 2.906 0.286 0.562 -0.276 0.000 3.793 0.025 H7 #19 C7 #9 3.073 0.050 0.213 -0.163 0.000 3.633 0.027 H7 #19 N2 #12 2.575 0.597 1.042 -0.445 0.000 3.489 0.031 H7 #19 H5 #17 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022 H8 #20 C3 #5 3.887 -0.024 0.018 -0.042 0.000 3.793 0.025 H8 #20 C4 #6 2.509 1.545 2.249 -0.704 0.000 3.793 0.025 H8 #20 C6 #8 3.351 0.004 0.114 -0.110 0.000 3.793 0.025 H8 #20 H5 #17 2.204 0.386 0.683 -0.297 0.000 2.970 0.022 H9 #21 C7 #9 3.704 -0.027 0.021 -0.048 0.000 3.633 0.027 H10 #22 O1 #2 3.548 -0.031 0.015 -0.046 0.000 3.325 0.035 H10 #22 C5 #7 3.800 -0.025 0.014 -0.039 0.000 3.599 0.028 H10 #22 C6 #8 3.575 -0.020 0.052 -0.072 0.000 3.793 0.025 H10 #22 C7 #9 2.845 0.231 0.499 -0.268 0.000 3.633 0.027 H10 #22 N2 #12 3.424 -0.031 0.040 -0.070 0.000 3.489 0.031 H10 #22 H6 #18 2.830 -0.019 0.040 -0.059 0.000 2.970 0.022 H11 #23 O1 #2 2.537 0.435 0.843 -0.407 0.000 3.325 0.035 H11 #23 C7 #9 3.024 0.075 0.255 -0.181 0.000 3.633 0.027 H11 #23 N2 #12 3.137 -0.007 0.117 -0.125 0.000 3.489 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (S,S)-(-)-2-METHYLSULFONYL-3-PHENYLOXAZIRIDINE (ABSOLUTE CO 981051408 New Structure Name/Conformational Index: CULGEV10 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N N1 #2 NSO2 O1 #3 O2S O2 #4 O2S O3 #5 OR C1 #6 CR3R C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 N1 #2 43 O1 #3 32 O2 #4 32 O3 #5 6 C1 #6 22 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.333 N1 #2 -0.452 O1 #3 -0.650 O2 #4 -0.650 O3 #5 -0.065 C1 #6 0.311 C2 #7 -0.032 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.150 C8 #13 0.105 H1 #14 0.100 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.150 H6 #19 0.150 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 6.39876 Bond Stretching 1.82791 Angle Bending 2.73582 Out-of-Plane Bending 0.00198 Stretch-Bend -0.76862 Bond Torsion Rotatable Bonds 2.12720 Ring Bonds 1.72667 Total Torsion 3.85387 Nonbonded vdW Repulsion 33.84216 vdW Attraction -17.75456 Net vdW 16.08760 Electrostatic -17.33980 RMS gradient = 3.75E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #2 18 43 0 1.708 1.710 -0.002 0.001 3.301 S1 #1 O1 #3 18 32 0 1.450 1.450 0.000 0.000 10.748 S1 #1 O2 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #1 C8 #13 18 1 0 1.777 1.772 0.005 0.006 3.258 N1 #2 O3 #5 43 6 0 1.421 1.426 -0.005 0.007 3.937 N1 #2 C1 #6 43 22 0 1.471 1.466 0.005 0.007 4.070 O3 #5 C1 #6 6 22 0 1.443 1.433 0.010 0.033 4.556 C1 #6 C2 #7 22 37 0 1.503 1.471 0.032 0.311 4.481 C1 #6 H1 #14 22 5 0 1.086 1.082 0.004 0.006 5.191 C2 #7 C3 #8 37 37 0 1.406 1.374 0.032 0.378 5.573 C2 #7 C7 #12 37 37 0 1.406 1.374 0.032 0.386 5.573 C3 #8 C4 #9 37 37 0 1.397 1.374 0.023 0.211 5.573 C3 #8 H2 #15 37 5 0 1.089 1.084 0.005 0.008 5.306 C4 #9 C5 #10 37 37 0 1.392 1.374 0.018 0.124 5.573 C4 #9 H3 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #10 C6 #11 37 37 0 1.392 1.374 0.018 0.123 5.573 C5 #10 H4 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #11 C7 #12 37 37 0 1.397 1.374 0.023 0.206 5.573 C6 #11 H5 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #12 H6 #19 37 5 0 1.089 1.084 0.005 0.010 5.306 C8 #13 H7 #20 1 5 0 1.092 1.093 -0.001 0.000 4.766 C8 #13 H8 #21 1 5 0 1.092 1.093 -0.001 0.001 4.766 C8 #13 H9 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.8279 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 O1 43 18 32 0 110.480 108.548 1.932 0.127 1.569 N1 S1 #1 O2 43 18 32 0 107.556 108.548 -0.992 0.034 1.569 N1 S1 #1 C8 43 18 1 0 99.821 98.014 1.807 0.102 1.449 O1 S1 #1 O2 32 18 32 0 120.511 120.924 -0.413 0.006 1.569 O1 S1 #1 C8 32 18 1 0 108.294 107.066 1.228 0.047 1.446 O2 S1 #1 C8 32 18 1 0 108.184 107.066 1.118 0.039 1.446 S1 N1 #2 O3 18 43 6 0 106.965 104.311 2.654 0.254 1.673 S1 N1 #2 C1 18 43 22 0 113.310 112.379 0.931 0.022 1.171 O3 N1 #2 C1 6 43 22 3 59.839 54.827 5.012 0.148 0.279 N1 O3 #5 C1 43 6 22 3 61.789 57.087 4.702 0.131 0.279 N1 C1 #6 O3 43 22 6 3 58.372 68.138 -9.766 0.400 0.179 N1 C1 #6 C2 43 22 37 0 119.300 119.789 -0.489 0.005 0.936 N1 C1 #6 H1 43 22 5 0 114.719 112.128 2.591 0.095 0.658 O3 C1 #6 C2 6 22 37 0 117.632 118.170 -0.538 0.007 1.093 O3 C1 #6 H1 6 22 5 0 117.280 117.836 -0.556 0.005 0.683 C2 C1 #6 H1 37 22 5 0 116.777 119.438 -2.661 0.084 0.532 C1 C2 #7 C3 22 37 37 0 121.403 125.777 -4.374 0.348 0.805 C1 C2 #7 C7 22 37 37 0 121.174 125.777 -4.603 0.386 0.805 C3 C2 #7 C7 37 37 37 0 117.414 119.977 -2.563 0.098 0.669 C2 C3 #8 C4 37 37 37 0 121.396 119.977 1.419 0.029 0.669 C2 C3 #8 H2 37 37 5 0 119.677 120.571 -0.894 0.010 0.563 C4 C3 #8 H2 37 37 5 0 118.927 120.571 -1.644 0.034 0.563 C3 C4 #9 C5 37 37 37 0 119.997 119.977 0.020 0.000 0.669 C3 C4 #9 H3 37 37 5 0 119.986 120.571 -0.585 0.004 0.563 C5 C4 #9 H3 37 37 5 0 120.017 120.571 -0.554 0.004 0.563 C4 C5 #10 C6 37 37 37 0 119.794 119.977 -0.183 0.000 0.669 C4 C5 #10 H4 37 37 5 0 120.117 120.571 -0.454 0.003 0.563 C6 C5 #10 H4 37 37 5 0 120.090 120.571 -0.481 0.003 0.563 C5 C6 #11 C7 37 37 37 0 119.979 119.977 0.002 0.000 0.669 C5 C6 #11 H5 37 37 5 0 120.074 120.571 -0.497 0.003 0.563 C7 C6 #11 H5 37 37 5 0 119.946 120.571 -0.625 0.005 0.563 C2 C7 #12 C6 37 37 37 0 121.420 119.977 1.443 0.030 0.669 C2 C7 #12 H6 37 37 5 0 119.568 120.571 -1.003 0.013 0.563 C6 C7 #12 H6 37 37 5 0 119.012 120.571 -1.559 0.030 0.563 S1 C8 #13 H7 18 1 5 0 107.979 106.855 1.124 0.018 0.663 S1 C8 #13 H8 18 1 5 0 108.988 106.855 2.133 0.065 0.663 S1 C8 #13 H9 18 1 5 0 109.001 106.855 2.146 0.066 0.663 H7 C8 #13 H8 5 1 5 0 109.850 108.836 1.014 0.012 0.516 H7 C8 #13 H9 5 1 5 0 109.842 108.836 1.006 0.011 0.516 H8 C8 #13 H9 5 1 5 0 111.113 108.836 2.277 0.058 0.516 TOTAL ANGLE STRAIN ENERGY = 2.7358 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 O1 43 18 32 0 110.480 1.932 -0.002 -0.003 0.281 O1 S1 #1 N1 32 18 43 0 110.480 1.932 0.000 0.000 0.384 N1 S1 #1 O2 43 18 32 0 107.556 -0.992 -0.002 0.001 0.281 O2 S1 #1 N1 32 18 43 0 107.556 -0.992 -0.001 0.001 0.384 N1 S1 #1 C8 43 18 1 0 99.821 1.807 -0.002 -0.006 0.607 C8 S1 #1 N1 1 18 43 0 99.821 1.807 0.005 0.000 -0.008 O1 S1 #1 O2 32 18 32 0 120.511 -0.413 0.000 0.000 0.404 O2 S1 #1 O1 32 18 32 0 120.511 -0.413 -0.001 0.000 0.404 O1 S1 #1 C8 32 18 1 0 108.294 1.228 0.000 0.000 0.390 C8 S1 #1 O1 1 18 32 0 108.294 1.228 0.005 -0.001 -0.091 O2 S1 #1 C8 32 18 1 0 108.184 1.118 -0.001 -0.001 0.390 C8 S1 #1 O2 1 18 32 0 108.184 1.118 0.005 -0.001 -0.091 S1 N1 #2 O3 18 43 6 0 106.965 2.654 -0.002 -0.007 0.500 O3 N1 #2 S1 6 43 18 0 106.965 2.654 -0.005 -0.010 0.300 S1 N1 #2 C1 18 43 22 0 113.310 0.931 -0.002 -0.002 0.500 C1 N1 #2 S1 22 43 18 0 113.310 0.931 0.005 0.003 0.300 O3 N1 #2 C1 6 43 22 5 59.839 5.012 -0.005 -0.018 0.300 C1 N1 #2 O3 22 43 6 5 59.839 5.012 0.005 0.018 0.300 N1 O3 #5 C1 43 6 22 5 61.789 4.702 -0.005 -0.017 0.300 C1 O3 #5 N1 22 6 43 5 61.789 4.702 0.010 0.036 0.300 N1 C1 #6 O3 43 22 6 5 58.372 -9.766 0.005 -0.035 0.300 O3 C1 #6 N1 6 22 43 5 58.372 -9.766 0.010 -0.074 0.300 N1 C1 #6 C2 43 22 37 0 119.300 -0.489 0.005 -0.002 0.300 C2 C1 #6 N1 37 22 43 0 119.300 -0.489 0.032 -0.012 0.300 N1 C1 #6 H1 43 22 5 0 114.719 2.591 0.005 0.009 0.300 H1 C1 #6 N1 5 22 43 0 114.719 2.591 0.004 0.003 0.100 O3 C1 #6 C2 6 22 37 0 117.632 -0.538 0.010 -0.004 0.300 C2 C1 #6 O3 37 22 6 0 117.632 -0.538 0.032 -0.013 0.300 O3 C1 #6 H1 6 22 5 0 117.280 -0.556 0.010 -0.004 0.300 H1 C1 #6 O3 5 22 6 0 117.280 -0.556 0.004 -0.001 0.100 C2 C1 #6 H1 37 22 5 0 116.777 -2.661 0.032 -0.064 0.300 H1 C1 #6 C2 5 22 37 0 116.777 -2.661 0.004 -0.003 0.100 C1 C2 #7 C3 22 37 37 0 121.403 -4.374 0.032 -0.106 0.300 C3 C2 #7 C1 37 37 22 0 121.403 -4.374 0.032 -0.104 0.300 C1 C2 #7 C7 22 37 37 0 121.174 -4.603 0.032 -0.111 0.300 C7 C2 #7 C1 37 37 22 0 121.174 -4.603 0.032 -0.111 0.300 C3 C2 #7 C7 37 37 37 0 117.414 -2.563 0.032 0.084 -0.411 C7 C2 #7 C3 37 37 37 0 117.414 -2.563 0.032 0.085 -0.411 C2 C3 #8 C4 37 37 37 0 121.396 1.419 0.032 -0.046 -0.411 C4 C3 #8 C2 37 37 37 0 121.396 1.419 0.023 -0.034 -0.411 C2 C3 #8 H2 37 37 5 0 119.677 -0.894 0.032 -0.018 0.250 H2 C3 #8 C2 5 37 37 0 119.677 -0.894 0.005 -0.003 0.279 C4 C3 #8 H2 37 37 5 0 118.927 -1.644 0.023 -0.024 0.250 H2 C3 #8 C4 5 37 37 0 118.927 -1.644 0.005 -0.005 0.279 C3 C4 #9 C5 37 37 37 0 119.997 0.020 0.023 0.000 -0.411 C5 C4 #9 C3 37 37 37 0 119.997 0.020 0.018 0.000 -0.411 C3 C4 #9 H3 37 37 5 0 119.986 -0.585 0.023 -0.009 0.250 H3 C4 #9 C3 5 37 37 0 119.986 -0.585 0.003 -0.001 0.279 C5 C4 #9 H3 37 37 5 0 120.017 -0.554 0.018 -0.006 0.250 H3 C4 #9 C5 5 37 37 0 120.017 -0.554 0.003 -0.001 0.279 C4 C5 #10 C6 37 37 37 0 119.794 -0.183 0.018 0.003 -0.411 C6 C5 #10 C4 37 37 37 0 119.794 -0.183 0.018 0.003 -0.411 C4 C5 #10 H4 37 37 5 0 120.117 -0.454 0.018 -0.005 0.250 H4 C5 #10 C4 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279 C6 C5 #10 H4 37 37 5 0 120.090 -0.481 0.018 -0.005 0.250 H4 C5 #10 C6 5 37 37 0 120.090 -0.481 0.003 -0.001 0.279 C5 C6 #11 C7 37 37 37 0 119.979 0.002 0.018 0.000 -0.411 C7 C6 #11 C5 37 37 37 0 119.979 0.002 0.023 0.000 -0.411 C5 C6 #11 H5 37 37 5 0 120.074 -0.497 0.018 -0.006 0.250 H5 C6 #11 C5 5 37 37 0 120.074 -0.497 0.003 -0.001 0.279 C7 C6 #11 H5 37 37 5 0 119.946 -0.625 0.023 -0.009 0.250 H5 C6 #11 C7 5 37 37 0 119.946 -0.625 0.003 -0.001 0.279 C2 C7 #12 C6 37 37 37 0 121.420 1.443 0.032 -0.048 -0.411 C6 C7 #12 C2 37 37 37 0 121.420 1.443 0.023 -0.035 -0.411 C2 C7 #12 H6 37 37 5 0 119.568 -1.003 0.032 -0.020 0.250 H6 C7 #12 C2 5 37 37 0 119.568 -1.003 0.005 -0.004 0.279 C6 C7 #12 H6 37 37 5 0 119.012 -1.559 0.023 -0.023 0.250 H6 C7 #12 C6 5 37 37 0 119.012 -1.559 0.005 -0.006 0.279 S1 C8 #13 H7 18 1 5 0 107.979 1.124 0.005 0.003 0.218 H7 C8 #13 S1 5 1 18 0 107.979 1.124 -0.001 0.000 0.121 S1 C8 #13 H8 18 1 5 0 108.988 2.133 0.005 0.006 0.218 H8 C8 #13 S1 5 1 18 0 108.988 2.133 -0.001 -0.001 0.121 S1 C8 #13 H9 18 1 5 0 109.001 2.146 0.005 0.006 0.218 H9 C8 #13 S1 5 1 18 0 109.001 2.146 -0.001 -0.001 0.121 H7 C8 #13 H8 5 1 5 0 109.850 1.014 -0.001 0.000 0.115 H8 C8 #13 H7 5 1 5 0 109.850 1.014 -0.001 0.000 0.115 H7 C8 #13 H9 5 1 5 0 109.842 1.006 -0.001 0.000 0.115 H9 C8 #13 H7 5 1 5 0 109.842 1.006 -0.001 0.000 0.115 H8 C8 #13 H9 5 1 5 0 111.113 2.277 -0.001 -0.001 0.115 H9 C8 #13 H8 5 1 5 0 111.113 2.277 -0.001 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7686 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 O3 C1 #6 18 43 6 22 55.534 0.000 0.000 S1 N1 C1 O3 #5 18 43 22 6 -59.168 0.000 0.000 O3 N1 C1 S1 #1 6 43 22 18 65.791 0.000 0.000 C1 C2 C3 C7 #12 22 37 37 37 0.927 0.001 0.035 C1 C2 C7 C3 #8 22 37 37 37 -0.925 0.001 0.035 C3 C2 C7 C1 #6 37 37 37 22 0.892 0.001 0.035 C2 C3 C4 H2 #15 37 37 37 5 0.147 0.000 0.015 C2 C3 H2 C4 #9 37 37 5 37 -0.145 0.000 0.015 C4 C3 H2 C2 #7 37 37 5 37 0.144 0.000 0.015 C3 C4 C5 H3 #16 37 37 37 5 0.000 0.000 0.015 C3 C4 H3 C5 #10 37 37 5 37 0.000 0.000 0.015 C5 C4 H3 C3 #8 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H4 #17 37 37 37 5 0.000 0.000 0.015 C4 C5 H4 C6 #11 37 37 5 37 0.000 0.000 0.015 C6 C5 H4 C4 #9 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H5 #18 37 37 37 5 0.000 0.000 0.015 C5 C6 H5 C7 #12 37 37 5 37 0.000 0.000 0.015 C7 C6 H5 C5 #10 37 37 5 37 0.000 0.000 0.015 C2 C7 C6 H6 #19 37 37 37 5 -0.179 0.000 0.015 C2 C7 H6 C6 #11 37 37 5 37 0.175 0.000 0.015 C6 C7 H6 C2 #7 37 37 5 37 -0.174 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0020 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #2 O3 #5 C1 18 43 6 22 0 -107.531 0.246 0.000 0.000 0.274 S1 N1 #2 C1 #6 O3 18 43 22 6 0 96.724 0.200 0.000 0.000 0.297 S1 N1 #2 C1 #6 C2 18 43 22 37 0 -157.076 0.095 0.000 0.000 0.297 S1 N1 #2 C1 #6 H1 18 43 22 5 0 -11.279 0.272 0.000 0.000 0.297 N1 S1 #1 C8 #13 H7 43 18 1 5 0 -178.573 0.000 0.000 -0.412 0.121 N1 S1 #1 C8 #13 H8 43 18 1 5 0 62.139 -0.322 0.000 -0.412 0.121 N1 S1 #1 C8 #13 H9 43 18 1 5 0 -59.287 -0.304 0.000 -0.412 0.121 N1 O3 #5 C1 #6 C2 43 6 22 37 0 -109.046 0.200 0.000 0.000 0.217 N1 O3 #5 C1 #6 H1 43 6 22 5 0 103.589 0.179 0.000 0.000 0.217 N1 C1 #6 C2 #7 C3 43 22 37 37 0 -122.031 0.000 0.000 0.000 0.000 N1 C1 #6 C2 #7 C7 43 22 37 37 0 59.052 0.000 0.000 0.000 0.000 O1 S1 #1 N1 #2 O3 32 18 43 6 0 17.973 0.278 0.000 0.000 0.350 O1 S1 #1 N1 #2 C1 32 18 43 22 0 -45.890 0.046 0.000 0.000 0.350 O1 S1 #1 C8 #13 H7 32 18 1 5 0 65.882 0.496 0.000 0.585 0.388 O1 S1 #1 C8 #13 H8 32 18 1 5 0 -53.407 0.389 0.000 0.585 0.388 O1 S1 #1 C8 #13 H9 32 18 1 5 0 -174.832 0.012 0.000 0.585 0.388 O2 S1 #1 N1 #2 O3 32 18 43 6 0 151.334 0.163 0.000 0.000 0.350 O2 S1 #1 N1 #2 C1 32 18 43 22 0 87.472 0.152 0.000 0.000 0.350 O2 S1 #1 C8 #13 H7 32 18 1 5 0 -66.297 0.501 0.000 0.585 0.388 O2 S1 #1 C8 #13 H8 32 18 1 5 0 174.415 0.014 0.000 0.585 0.388 O2 S1 #1 C8 #13 H9 32 18 1 5 0 52.989 0.386 0.000 0.585 0.388 O3 N1 #2 S1 #1 C8 6 43 18 1 0 -95.900 0.228 0.000 0.000 0.350 O3 N1 #2 C1 #6 C2 6 43 22 37 0 106.200 0.260 0.000 0.000 0.297 O3 N1 #2 C1 #6 H1 6 43 22 5 0 -108.003 0.269 0.000 0.000 0.297 O3 C1 #6 C2 #7 C3 6 22 37 37 0 -54.674 0.000 0.000 0.000 0.000 O3 C1 #6 C2 #7 C7 6 22 37 37 0 126.410 0.000 0.000 0.000 0.000 C1 N1 #2 S1 #1 C8 22 43 18 1 0 -159.763 0.089 0.000 0.000 0.350 C1 C2 #7 C3 #8 C4 22 37 37 37 0 -179.228 0.001 0.000 7.000 0.000 C1 C2 #7 C3 #8 H2 22 37 37 5 0 0.941 0.002 0.000 7.000 0.000 C1 C2 #7 C7 #12 C6 22 37 37 37 0 179.231 0.001 0.000 7.000 0.000 C1 C2 #7 C7 #12 H6 22 37 37 5 0 -0.975 0.002 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 0.142 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 H3 37 37 37 5 0 -179.829 0.000 0.000 7.000 0.000 C2 C7 #12 C6 #11 C5 37 37 37 37 0 -0.141 0.000 0.000 7.000 0.000 C2 C7 #12 C6 #11 H5 37 37 37 5 0 179.823 0.000 0.000 7.000 0.000 C3 C2 #7 C1 #6 H1 37 37 22 5 0 92.855 0.000 0.000 0.000 0.000 C3 C2 #7 C7 #12 C6 37 37 37 37 0 0.273 0.000 0.000 7.000 0.000 C3 C2 #7 C7 #12 H6 37 37 37 5 0 -179.933 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 H4 37 37 37 5 0 -179.957 0.000 0.000 7.000 0.000 C4 C3 #8 C2 #7 C7 37 37 37 37 0 -0.273 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H5 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000 C5 C4 #9 C3 #8 H2 37 37 37 5 0 179.974 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 H6 37 37 37 5 0 -179.937 0.000 0.000 7.000 0.000 C6 C5 #10 C4 #9 H3 37 37 37 5 0 179.971 0.000 0.000 7.000 0.000 C7 C2 #7 C1 #6 H1 37 37 22 5 0 -86.061 0.000 0.000 0.000 0.000 C7 C2 #7 C3 #8 H2 37 37 37 5 0 179.897 0.000 0.000 7.000 0.000 C7 C6 #11 C5 #10 H4 37 37 37 5 0 179.957 0.000 0.000 7.000 0.000 H2 C3 #8 C4 #9 H3 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 H3 C4 #9 C5 #10 H4 5 37 37 5 0 0.014 0.000 0.000 7.000 0.000 H4 C5 #10 C6 #11 H5 5 37 37 5 0 -0.007 0.000 0.000 7.000 0.000 H5 C6 #11 C7 #12 H6 5 37 37 5 0 0.027 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.8539 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.875 16.088 33.842 -17.755 -17.340 2.127 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #5 O1 #3 2.664 1.360 2.410 -1.050 3.877 3.590 0.076 O3 #5 O2 #4 3.688 -0.074 0.054 -0.128 2.815 3.590 0.076 C1 #6 O1 #3 2.990 0.586 1.258 -0.672 -16.562 3.823 0.068 C1 #6 O2 #4 3.317 0.048 0.392 -0.344 -14.951 3.823 0.068 C2 #7 S1 #1 4.034 -0.132 0.164 -0.297 -2.601 4.100 0.133 C2 #7 O1 #3 4.493 -0.044 0.012 -0.056 1.520 3.955 0.064 C2 #7 O2 #4 4.472 -0.044 0.013 -0.057 1.527 3.955 0.064 C3 #8 N1 #2 3.667 -0.023 0.238 -0.261 4.542 4.055 0.068 C3 #8 O3 #5 3.121 0.433 0.998 -0.565 0.766 3.936 0.063 C4 #9 O3 #5 4.454 -0.043 0.012 -0.056 0.719 3.936 0.063 C4 #9 C1 #6 3.826 -0.051 0.158 -0.209 -2.998 4.095 0.067 C5 #10 C1 #6 4.329 -0.060 0.033 -0.093 -3.538 4.095 0.067 C5 #10 C2 #7 2.826 3.556 5.283 -1.727 0.416 4.193 0.068 C6 #11 N1 #2 4.522 -0.050 0.016 -0.066 4.924 4.055 0.068 C6 #11 C1 #6 3.824 -0.051 0.158 -0.209 -2.999 4.095 0.067 C6 #11 C3 #8 2.782 4.137 6.043 -1.906 1.979 4.193 0.068 C7 #12 S1 #1 4.593 -0.096 0.030 -0.127 -14.298 4.100 0.133 C7 #12 N1 #2 3.196 0.518 1.155 -0.637 5.203 4.055 0.068 C7 #12 O3 #5 3.649 -0.043 0.162 -0.205 0.656 3.936 0.063 C7 #12 C4 #9 2.782 4.145 6.053 -1.908 1.979 4.193 0.068 C8 #13 O3 #5 3.360 -0.003 0.285 -0.288 -0.499 3.771 0.068 C8 #13 C1 #6 4.006 -0.067 0.059 -0.126 2.009 3.961 0.068 H1 #14 S1 #1 2.676 1.099 1.896 -0.797 12.176 3.643 0.054 H1 #14 O1 #3 2.679 0.225 0.529 -0.304 -7.909 3.368 0.034 H1 #14 O2 #4 3.138 -0.026 0.084 -0.109 -6.770 3.368 0.034 H1 #14 C3 #8 3.150 0.070 0.235 -0.164 -1.168 3.793 0.025 H1 #14 C7 #12 3.103 0.097 0.278 -0.181 -1.185 3.793 0.025 H2 #15 O3 #5 2.951 0.002 0.155 -0.153 -1.079 3.325 0.035 H2 #15 C1 #6 2.749 0.381 0.715 -0.334 4.151 3.633 0.027 H2 #15 C5 #10 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H2 #15 C6 #11 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H2 #15 C7 #12 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H3 #16 C2 #7 3.425 -0.008 0.088 -0.096 -0.344 3.793 0.025 H3 #16 C6 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H3 #16 C7 #12 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025 H3 #16 H2 #15 2.467 0.061 0.205 -0.144 2.226 2.970 0.022 H4 #17 C2 #7 3.913 -0.024 0.016 -0.040 -0.402 3.793 0.025 H4 #17 C3 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #17 C7 #12 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #17 H3 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H5 #18 C2 #7 3.425 -0.008 0.088 -0.096 -0.344 3.793 0.025 H5 #18 C3 #8 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 H5 #18 C4 #9 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H5 #18 H4 #17 2.482 0.053 0.192 -0.139 2.214 2.970 0.022 H6 #19 N1 #2 3.042 0.040 0.207 -0.166 -7.281 3.563 0.030 H6 #19 C1 #6 2.743 0.392 0.732 -0.339 4.160 3.633 0.027 H6 #19 C3 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #19 C4 #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H6 #19 C5 #10 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H6 #19 H5 #18 2.468 0.061 0.204 -0.144 2.225 2.970 0.022 H7 #20 N1 #2 3.632 -0.029 0.023 -0.052 0.000 3.563 0.030 H7 #20 O1 #3 2.899 0.035 0.217 -0.183 0.000 3.368 0.034 H7 #20 O2 #4 2.900 0.034 0.217 -0.182 0.000 3.368 0.034 H8 #21 N1 #2 2.854 0.173 0.423 -0.251 0.000 3.563 0.030 H8 #21 O1 #3 2.821 0.080 0.298 -0.218 0.000 3.368 0.034 H8 #21 O2 #4 3.531 -0.032 0.019 -0.051 0.000 3.368 0.034 H8 #21 O3 #5 3.104 -0.027 0.084 -0.111 0.000 3.325 0.035 H9 #22 N1 #2 2.828 0.202 0.468 -0.266 0.000 3.563 0.030 H9 #22 O1 #3 3.533 -0.032 0.019 -0.050 0.000 3.368 0.034 H9 #22 O2 #4 2.816 0.084 0.304 -0.221 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-(2-(PIPERIDINO)ETHYL)PIPERIDINE N-OXIDE TRIHYDRATE 1,2-DI 981051408 New Structure Name/Conformational Index: CULHIA10 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR N1 #6 NR C6 #7 CR C7 #8 CR N2 #9 N3OX C8 #10 CR C9 #11 CR C10 #12 CR C11 #13 CR C12 #14 CR O1 #15 OXN H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC H16 #31 HC H17 #32 HC H18 #33 HC H19 #34 HC H20 #35 HC H21 #36 HC H22 #37 HC H23 #38 HC H24 #39 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 N1 #6 8 C6 #7 1 C7 #8 1 N2 #9 68 C8 #10 1 C9 #11 1 C10 #12 1 C11 #13 1 C12 #14 1 O1 #15 32 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 H16 #31 5 H17 #32 5 H18 #33 5 H19 #34 5 H20 #35 5 H21 #36 5 H22 #37 5 H23 #38 5 H24 #39 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N1 #6 0.000 C6 #7 0.000 C7 #8 0.000 N2 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 O1 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 H19 #34 0.000 H20 #35 0.000 H21 #36 0.000 H22 #37 0.000 H23 #38 0.000 H24 #39 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.270 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.270 N1 #6 -0.810 C6 #7 0.270 C7 #8 0.256 N2 #9 -0.018 C8 #10 0.256 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.256 O1 #15 -0.750 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 H19 #34 0.000 H20 #35 0.000 H21 #36 0.000 H22 #37 0.000 H23 #38 0.000 H24 #39 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 22.96008 Bond Stretching 3.64343 Angle Bending 6.16577 Out-of-Plane Bending 0.00000 Stretch-Bend 1.30818 Bond Torsion Rotatable Bonds -3.69441 Ring Bonds -21.84490 Total Torsion -25.53931 Nonbonded vdW Repulsion 67.06535 vdW Attraction -39.42596 Net vdW 27.63938 Electrostatic 9.74263 RMS gradient = 2.72E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 1 0 1.529 1.508 0.021 0.129 4.258 C1 #1 N1 #6 1 8 0 1.476 1.451 0.025 0.211 5.084 C1 #1 H1 #16 1 5 0 1.097 1.093 0.004 0.005 4.766 C1 #1 H2 #17 1 5 0 1.098 1.093 0.005 0.009 4.766 C2 #2 C3 #3 1 1 0 1.523 1.508 0.015 0.066 4.258 C2 #2 H3 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #2 H4 #19 1 5 0 1.097 1.093 0.004 0.007 4.766 C3 #3 C4 #4 1 1 0 1.523 1.508 0.015 0.067 4.258 C3 #3 H5 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #3 H6 #21 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #4 C5 #5 1 1 0 1.531 1.508 0.023 0.148 4.258 C4 #4 H7 #22 1 5 0 1.098 1.093 0.005 0.007 4.766 C4 #4 H8 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #5 N1 #6 1 8 0 1.474 1.451 0.023 0.191 5.084 C5 #5 H9 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #5 H10 #25 1 5 0 1.098 1.093 0.005 0.008 4.766 N1 #6 C6 #7 8 1 0 1.484 1.451 0.033 0.377 5.084 C6 #7 C7 #8 1 1 0 1.537 1.508 0.029 0.236 4.258 C6 #7 H11 #26 1 5 0 1.097 1.093 0.004 0.006 4.766 C6 #7 H12 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #8 N2 #9 1 68 0 1.529 1.479 0.050 0.681 4.217 C7 #8 H13 #28 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #8 H14 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 N2 #9 C8 #10 68 1 0 1.520 1.479 0.041 0.476 4.217 N2 #9 C12 #14 68 1 0 1.522 1.479 0.043 0.513 4.217 N2 #9 O1 #15 68 32 0 1.372 1.348 0.024 0.168 4.398 C8 #10 C9 #11 1 1 0 1.525 1.508 0.017 0.086 4.258 C8 #10 H15 #30 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #10 H16 #31 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #11 C10 #12 1 1 0 1.523 1.508 0.015 0.067 4.258 C9 #11 H17 #32 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #11 H18 #33 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #12 C11 #13 1 1 0 1.523 1.508 0.015 0.067 4.258 C10 #12 H19 #34 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #12 H20 #35 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #13 C12 #14 1 1 0 1.523 1.508 0.015 0.067 4.258 C11 #13 H21 #36 1 5 0 1.097 1.093 0.004 0.004 4.766 C11 #13 H22 #37 1 5 0 1.096 1.093 0.003 0.002 4.766 C12 #14 H23 #38 1 5 0 1.096 1.093 0.003 0.004 4.766 C12 #14 H24 #39 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 3.6434 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 1 1 8 0 111.509 108.290 3.219 0.173 0.777 C2 C1 #1 H1 1 1 5 0 107.769 110.549 -2.780 0.110 0.636 C2 C1 #1 H2 1 1 5 0 109.641 110.549 -0.908 0.012 0.636 N1 C1 #1 H1 8 1 5 0 109.731 110.297 -0.566 0.005 0.653 N1 C1 #1 H2 8 1 5 0 110.776 110.297 0.479 0.003 0.653 H1 C1 #1 H2 5 1 5 0 107.277 108.836 -1.559 0.028 0.516 C1 C2 #2 C3 1 1 1 0 111.250 109.608 1.642 0.050 0.851 C1 C2 #2 H3 1 1 5 0 109.744 110.549 -0.805 0.009 0.636 C1 C2 #2 H4 1 1 5 0 109.582 110.549 -0.967 0.013 0.636 C3 C2 #2 H3 1 1 5 0 109.697 110.549 -0.852 0.010 0.636 C3 C2 #2 H4 1 1 5 0 109.523 110.549 -1.026 0.015 0.636 H3 C2 #2 H4 5 1 5 0 106.947 108.836 -1.889 0.041 0.516 C2 C3 #3 C4 1 1 1 0 110.277 109.608 0.669 0.008 0.851 C2 C3 #3 H5 1 1 5 0 110.145 110.549 -0.404 0.002 0.636 C2 C3 #3 H6 1 1 5 0 109.548 110.549 -1.001 0.014 0.636 C4 C3 #3 H5 1 1 5 0 110.142 110.549 -0.407 0.002 0.636 C4 C3 #3 H6 1 1 5 0 109.533 110.549 -1.016 0.015 0.636 H5 C3 #3 H6 5 1 5 0 107.139 108.836 -1.697 0.033 0.516 C3 C4 #4 C5 1 1 1 0 111.482 109.608 1.874 0.065 0.851 C3 C4 #4 H7 1 1 5 0 109.468 110.549 -1.081 0.016 0.636 C3 C4 #4 H8 1 1 5 0 109.668 110.549 -0.881 0.011 0.636 C5 C4 #4 H7 1 1 5 0 109.506 110.549 -1.043 0.015 0.636 C5 C4 #4 H8 1 1 5 0 109.696 110.549 -0.853 0.010 0.636 H7 C4 #4 H8 5 1 5 0 106.911 108.836 -1.925 0.042 0.516 C4 C5 #5 N1 1 1 8 0 111.414 108.290 3.124 0.163 0.777 C4 C5 #5 H9 1 1 5 0 107.149 110.549 -3.400 0.165 0.636 C4 C5 #5 H10 1 1 5 0 109.573 110.549 -0.976 0.013 0.636 N1 C5 #5 H9 8 1 5 0 110.412 110.297 0.115 0.000 0.653 N1 C5 #5 H10 8 1 5 0 110.804 110.297 0.507 0.004 0.653 H9 C5 #5 H10 5 1 5 0 107.339 108.836 -1.497 0.026 0.516 C1 N1 #6 C5 1 8 1 0 110.160 107.018 3.142 0.231 1.090 C1 N1 #6 C6 1 8 1 0 109.352 107.018 2.334 0.128 1.090 C5 N1 #6 C6 1 8 1 0 111.339 107.018 4.321 0.433 1.090 N1 C6 #7 C7 8 1 1 0 112.924 108.290 4.634 0.354 0.777 N1 C6 #7 H11 8 1 5 0 110.694 110.297 0.397 0.002 0.653 N1 C6 #7 H12 8 1 5 0 107.797 110.297 -2.500 0.091 0.653 C7 C6 #7 H11 1 1 5 0 110.489 110.549 -0.060 0.000 0.636 C7 C6 #7 H12 1 1 5 0 108.191 110.549 -2.358 0.079 0.636 H11 C6 #7 H12 5 1 5 0 106.468 108.836 -2.368 0.064 0.516 C6 C7 #8 N2 1 1 68 0 114.663 107.195 7.468 1.180 1.018 C6 C7 #8 H13 1 1 5 0 111.337 110.549 0.788 0.009 0.636 C6 C7 #8 H14 1 1 5 0 110.435 110.549 -0.114 0.000 0.636 N2 C7 #8 H13 68 1 5 0 106.266 103.817 2.449 0.097 0.748 N2 C7 #8 H14 68 1 5 0 104.772 103.817 0.955 0.015 0.748 H13 C7 #8 H14 5 1 5 0 109.014 108.836 0.178 0.000 0.516 C7 N2 #9 C8 1 68 1 0 110.648 108.238 2.410 0.145 1.159 C7 N2 #9 C12 1 68 1 0 108.045 108.238 -0.193 0.001 1.159 C7 N2 #9 O1 1 68 32 0 109.153 110.757 -1.604 0.055 0.958 C8 N2 #9 C12 1 68 1 0 108.759 108.238 0.521 0.007 1.159 C8 N2 #9 O1 1 68 32 0 110.420 110.757 -0.337 0.002 0.958 C12 N2 #9 O1 1 68 32 0 109.777 110.757 -0.980 0.020 0.958 N2 C8 #10 C9 68 1 1 0 112.491 107.195 5.296 0.603 1.018 N2 C8 #10 H15 68 1 5 0 106.666 103.817 2.849 0.130 0.748 N2 C8 #10 H16 68 1 5 0 107.042 103.817 3.225 0.167 0.748 C9 C8 #10 H15 1 1 5 0 111.266 110.549 0.717 0.007 0.636 C9 C8 #10 H16 1 1 5 0 109.490 110.549 -1.059 0.016 0.636 H15 C8 #10 H16 5 1 5 0 109.754 108.836 0.918 0.009 0.516 C8 C9 #11 C10 1 1 1 0 111.501 109.608 1.893 0.066 0.851 C8 C9 #11 H17 1 1 5 0 109.767 110.549 -0.782 0.009 0.636 C8 C9 #11 H18 1 1 5 0 109.575 110.549 -0.974 0.013 0.636 C10 C9 #11 H17 1 1 5 0 109.270 110.549 -1.279 0.023 0.636 C10 C9 #11 H18 1 1 5 0 109.673 110.549 -0.876 0.011 0.636 H17 C9 #11 H18 5 1 5 0 106.944 108.836 -1.892 0.041 0.516 C9 C10 #12 C11 1 1 1 0 110.680 109.608 1.072 0.021 0.851 C9 C10 #12 H19 1 1 5 0 109.601 110.549 -0.948 0.013 0.636 C9 C10 #12 H20 1 1 5 0 109.897 110.549 -0.652 0.006 0.636 C11 C10 #12 H19 1 1 5 0 109.632 110.549 -0.917 0.012 0.636 C11 C10 #12 H20 1 1 5 0 109.901 110.549 -0.648 0.006 0.636 H19 C10 #12 H20 5 1 5 0 107.058 108.836 -1.778 0.036 0.516 C10 C11 #13 C12 1 1 1 0 111.065 109.608 1.457 0.039 0.851 C10 C11 #13 H21 1 1 5 0 109.401 110.549 -1.148 0.019 0.636 C10 C11 #13 H22 1 1 5 0 109.690 110.549 -0.859 0.010 0.636 C12 C11 #13 H21 1 1 5 0 109.951 110.549 -0.598 0.005 0.636 C12 C11 #13 H22 1 1 5 0 109.636 110.549 -0.913 0.012 0.636 H21 C11 #13 H22 5 1 5 0 107.010 108.836 -1.826 0.038 0.516 N2 C12 #14 C11 68 1 1 0 112.608 107.195 5.413 0.629 1.018 N2 C12 #14 H23 68 1 5 0 106.563 103.817 2.746 0.121 0.748 N2 C12 #14 H24 68 1 5 0 106.440 103.817 2.623 0.111 0.748 C11 C12 #14 H23 1 1 5 0 111.096 110.549 0.547 0.004 0.636 C11 C12 #14 H24 1 1 5 0 110.545 110.549 -0.004 0.000 0.636 H23 C12 #14 H24 5 1 5 0 109.391 108.836 0.555 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 6.1658 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 1 1 8 0 111.509 3.219 0.021 0.023 0.136 N1 C1 #1 C2 8 1 1 0 111.509 3.219 0.025 0.056 0.282 C2 C1 #1 H1 1 1 5 0 107.769 -2.780 0.021 -0.033 0.227 H1 C1 #1 C2 5 1 1 0 107.769 -2.780 0.004 -0.002 0.070 C2 C1 #1 H2 1 1 5 0 109.641 -0.908 0.021 -0.011 0.227 H2 C1 #1 C2 5 1 1 0 109.641 -0.908 0.005 -0.001 0.070 N1 C1 #1 H1 8 1 5 0 109.731 -0.566 0.025 -0.013 0.358 H1 C1 #1 N1 5 1 8 0 109.731 -0.566 0.004 0.000 0.027 N1 C1 #1 H2 8 1 5 0 110.776 0.479 0.025 0.011 0.358 H2 C1 #1 N1 5 1 8 0 110.776 0.479 0.005 0.000 0.027 H1 C1 #1 H2 5 1 5 0 107.277 -1.559 0.004 -0.002 0.115 H2 C1 #1 H1 5 1 5 0 107.277 -1.559 0.005 -0.002 0.115 C1 C2 #2 C3 1 1 1 0 111.250 1.642 0.021 0.018 0.206 C3 C2 #2 C1 1 1 1 0 111.250 1.642 0.015 0.013 0.206 C1 C2 #2 H3 1 1 5 0 109.744 -0.805 0.021 -0.010 0.227 H3 C2 #2 C1 5 1 1 0 109.744 -0.805 0.003 0.000 0.070 C1 C2 #2 H4 1 1 5 0 109.582 -0.967 0.021 -0.012 0.227 H4 C2 #2 C1 5 1 1 0 109.582 -0.967 0.004 -0.001 0.070 C3 C2 #2 H3 1 1 5 0 109.697 -0.852 0.015 -0.007 0.227 H3 C2 #2 C3 5 1 1 0 109.697 -0.852 0.003 0.000 0.070 C3 C2 #2 H4 1 1 5 0 109.523 -1.026 0.015 -0.009 0.227 H4 C2 #2 C3 5 1 1 0 109.523 -1.026 0.004 -0.001 0.070 H3 C2 #2 H4 5 1 5 0 106.947 -1.889 0.003 -0.002 0.115 H4 C2 #2 H3 5 1 5 0 106.947 -1.889 0.004 -0.002 0.115 C2 C3 #3 C4 1 1 1 0 110.277 0.669 0.015 0.005 0.206 C4 C3 #3 C2 1 1 1 0 110.277 0.669 0.015 0.005 0.206 C2 C3 #3 H5 1 1 5 0 110.145 -0.404 0.015 -0.003 0.227 H5 C3 #3 C2 5 1 1 0 110.145 -0.404 0.002 0.000 0.070 C2 C3 #3 H6 1 1 5 0 109.548 -1.001 0.015 -0.009 0.227 H6 C3 #3 C2 5 1 1 0 109.548 -1.001 0.004 -0.001 0.070 C4 C3 #3 H5 1 1 5 0 110.142 -0.407 0.015 -0.003 0.227 H5 C3 #3 C4 5 1 1 0 110.142 -0.407 0.002 0.000 0.070 C4 C3 #3 H6 1 1 5 0 109.533 -1.016 0.015 -0.009 0.227 H6 C3 #3 C4 5 1 1 0 109.533 -1.016 0.004 -0.001 0.070 H5 C3 #3 H6 5 1 5 0 107.139 -1.697 0.002 -0.001 0.115 H6 C3 #3 H5 5 1 5 0 107.139 -1.697 0.004 -0.002 0.115 C3 C4 #4 C5 1 1 1 0 111.482 1.874 0.015 0.015 0.206 C5 C4 #4 C3 1 1 1 0 111.482 1.874 0.023 0.022 0.206 C3 C4 #4 H7 1 1 5 0 109.468 -1.081 0.015 -0.009 0.227 H7 C4 #4 C3 5 1 1 0 109.468 -1.081 0.005 -0.001 0.070 C3 C4 #4 H8 1 1 5 0 109.668 -0.881 0.015 -0.008 0.227 H8 C4 #4 C3 5 1 1 0 109.668 -0.881 0.003 0.000 0.070 C5 C4 #4 H7 1 1 5 0 109.506 -1.043 0.023 -0.013 0.227 H7 C4 #4 C5 5 1 1 0 109.506 -1.043 0.005 -0.001 0.070 C5 C4 #4 H8 1 1 5 0 109.696 -0.853 0.023 -0.011 0.227 H8 C4 #4 C5 5 1 1 0 109.696 -0.853 0.003 0.000 0.070 H7 C4 #4 H8 5 1 5 0 106.911 -1.925 0.005 -0.003 0.115 H8 C4 #4 H7 5 1 5 0 106.911 -1.925 0.003 -0.002 0.115 C4 C5 #5 N1 1 1 8 0 111.414 3.124 0.023 0.024 0.136 N1 C5 #5 C4 8 1 1 0 111.414 3.124 0.023 0.052 0.282 C4 C5 #5 H9 1 1 5 0 107.149 -3.400 0.023 -0.044 0.227 H9 C5 #5 C4 5 1 1 0 107.149 -3.400 0.002 -0.001 0.070 C4 C5 #5 H10 1 1 5 0 109.573 -0.976 0.023 -0.013 0.227 H10 C5 #5 C4 5 1 1 0 109.573 -0.976 0.005 -0.001 0.070 N1 C5 #5 H9 8 1 5 0 110.412 0.115 0.023 0.002 0.358 H9 C5 #5 N1 5 1 8 0 110.412 0.115 0.002 0.000 0.027 N1 C5 #5 H10 8 1 5 0 110.804 0.507 0.023 0.011 0.358 H10 C5 #5 N1 5 1 8 0 110.804 0.507 0.005 0.000 0.027 H9 C5 #5 H10 5 1 5 0 107.339 -1.497 0.002 -0.001 0.115 H10 C5 #5 H9 5 1 5 0 107.339 -1.497 0.005 -0.002 0.115 C1 N1 #6 C5 1 8 1 0 110.160 3.142 0.025 0.061 0.312 C5 N1 #6 C1 1 8 1 0 110.160 3.142 0.023 0.058 0.312 C1 N1 #6 C6 1 8 1 0 109.352 2.334 0.025 0.045 0.312 C6 N1 #6 C1 1 8 1 0 109.352 2.334 0.033 0.061 0.312 C5 N1 #6 C6 1 8 1 0 111.339 4.321 0.023 0.079 0.312 C6 N1 #6 C5 1 8 1 0 111.339 4.321 0.033 0.112 0.312 N1 C6 #7 C7 8 1 1 0 112.924 4.634 0.033 0.109 0.282 C7 C6 #7 N1 1 1 8 0 112.924 4.634 0.029 0.045 0.136 N1 C6 #7 H11 8 1 5 0 110.694 0.397 0.033 0.012 0.358 H11 C6 #7 N1 5 1 8 0 110.694 0.397 0.004 0.000 0.027 N1 C6 #7 H12 8 1 5 0 107.797 -2.500 0.033 -0.075 0.358 H12 C6 #7 N1 5 1 8 0 107.797 -2.500 0.002 0.000 0.027 C7 C6 #7 H11 1 1 5 0 110.489 -0.060 0.029 -0.001 0.227 H11 C6 #7 C7 5 1 1 0 110.489 -0.060 0.004 0.000 0.070 C7 C6 #7 H12 1 1 5 0 108.191 -2.358 0.029 -0.038 0.227 H12 C6 #7 C7 5 1 1 0 108.191 -2.358 0.002 -0.001 0.070 H11 C6 #7 H12 5 1 5 0 106.468 -2.368 0.004 -0.003 0.115 H12 C6 #7 H11 5 1 5 0 106.468 -2.368 0.002 -0.001 0.115 C6 C7 #8 N2 1 1 68 0 114.663 7.468 0.029 0.100 0.186 N2 C7 #8 C6 68 1 1 0 114.663 7.468 0.050 0.117 0.125 C6 C7 #8 H13 1 1 5 0 111.337 0.788 0.029 0.013 0.227 H13 C7 #8 C6 5 1 1 0 111.337 0.788 0.003 0.000 0.070 C6 C7 #8 H14 1 1 5 0 110.435 -0.114 0.029 -0.002 0.227 H14 C7 #8 C6 5 1 1 0 110.435 -0.114 0.002 0.000 0.070 N2 C7 #8 H13 68 1 5 0 106.266 2.449 0.050 0.066 0.216 H13 C7 #8 N2 5 1 68 0 106.266 2.449 0.003 0.001 0.041 N2 C7 #8 H14 68 1 5 0 104.772 0.955 0.050 0.026 0.216 H14 C7 #8 N2 5 1 68 0 104.772 0.955 0.002 0.000 0.041 H13 C7 #8 H14 5 1 5 0 109.014 0.178 0.003 0.000 0.115 H14 C7 #8 H13 5 1 5 0 109.014 0.178 0.002 0.000 0.115 C7 N2 #9 C8 1 68 1 0 110.648 2.410 0.050 0.065 0.217 C8 N2 #9 C7 1 68 1 0 110.648 2.410 0.041 0.054 0.217 C7 N2 #9 C12 1 68 1 0 108.045 -0.193 0.050 -0.005 0.217 C12 N2 #9 C7 1 68 1 0 108.045 -0.193 0.043 -0.005 0.217 C7 N2 #9 O1 1 68 32 0 109.153 -1.604 0.050 0.009 -0.047 O1 N2 #9 C7 32 68 1 0 109.153 -1.604 0.024 -0.048 0.503 C8 N2 #9 C12 1 68 1 0 108.759 0.521 0.041 0.012 0.217 C12 N2 #9 C8 1 68 1 0 108.759 0.521 0.043 0.012 0.217 C8 N2 #9 O1 1 68 32 0 110.420 -0.337 0.041 0.002 -0.047 O1 N2 #9 C8 32 68 1 0 110.420 -0.337 0.024 -0.010 0.503 C12 N2 #9 O1 1 68 32 0 109.777 -0.980 0.043 0.005 -0.047 O1 N2 #9 C12 32 68 1 0 109.777 -0.980 0.024 -0.029 0.503 N2 C8 #10 C9 68 1 1 0 112.491 5.296 0.041 0.069 0.125 C9 C8 #10 N2 1 1 68 0 112.491 5.296 0.017 0.042 0.186 N2 C8 #10 H15 68 1 5 0 106.666 2.849 0.041 0.064 0.216 H15 C8 #10 N2 5 1 68 0 106.666 2.849 0.003 0.001 0.041 N2 C8 #10 H16 68 1 5 0 107.042 3.225 0.041 0.072 0.216 H16 C8 #10 N2 5 1 68 0 107.042 3.225 0.000 0.000 0.041 C9 C8 #10 H15 1 1 5 0 111.266 0.717 0.017 0.007 0.227 H15 C8 #10 C9 5 1 1 0 111.266 0.717 0.003 0.000 0.070 C9 C8 #10 H16 1 1 5 0 109.490 -1.059 0.017 -0.010 0.227 H16 C8 #10 C9 5 1 1 0 109.490 -1.059 0.000 0.000 0.070 H15 C8 #10 H16 5 1 5 0 109.754 0.918 0.003 0.001 0.115 H16 C8 #10 H15 5 1 5 0 109.754 0.918 0.000 0.000 0.115 C8 C9 #11 C10 1 1 1 0 111.501 1.893 0.017 0.017 0.206 C10 C9 #11 C8 1 1 1 0 111.501 1.893 0.015 0.015 0.206 C8 C9 #11 H17 1 1 5 0 109.767 -0.782 0.017 -0.008 0.227 H17 C9 #11 C8 5 1 1 0 109.767 -0.782 0.004 -0.001 0.070 C8 C9 #11 H18 1 1 5 0 109.575 -0.974 0.017 -0.009 0.227 H18 C9 #11 C8 5 1 1 0 109.575 -0.974 0.003 0.000 0.070 C10 C9 #11 H17 1 1 5 0 109.270 -1.279 0.015 -0.011 0.227 H17 C9 #11 C10 5 1 1 0 109.270 -1.279 0.004 -0.001 0.070 C10 C9 #11 H18 1 1 5 0 109.673 -0.876 0.015 -0.008 0.227 H18 C9 #11 C10 5 1 1 0 109.673 -0.876 0.003 0.000 0.070 H17 C9 #11 H18 5 1 5 0 106.944 -1.892 0.004 -0.002 0.115 H18 C9 #11 H17 5 1 5 0 106.944 -1.892 0.003 -0.001 0.115 C9 C10 #12 C11 1 1 1 0 110.680 1.072 0.015 0.008 0.206 C11 C10 #12 C9 1 1 1 0 110.680 1.072 0.015 0.008 0.206 C9 C10 #12 H19 1 1 5 0 109.601 -0.948 0.015 -0.008 0.227 H19 C10 #12 C9 5 1 1 0 109.601 -0.948 0.004 -0.001 0.070 C9 C10 #12 H20 1 1 5 0 109.897 -0.652 0.015 -0.006 0.227 H20 C10 #12 C9 5 1 1 0 109.897 -0.652 0.003 0.000 0.070 C11 C10 #12 H19 1 1 5 0 109.632 -0.917 0.015 -0.008 0.227 H19 C10 #12 C11 5 1 1 0 109.632 -0.917 0.004 -0.001 0.070 C11 C10 #12 H20 1 1 5 0 109.901 -0.648 0.015 -0.006 0.227 H20 C10 #12 C11 5 1 1 0 109.901 -0.648 0.003 0.000 0.070 H19 C10 #12 H20 5 1 5 0 107.058 -1.778 0.004 -0.002 0.115 H20 C10 #12 H19 5 1 5 0 107.058 -1.778 0.003 -0.001 0.115 C10 C11 #13 C12 1 1 1 0 111.065 1.457 0.015 0.011 0.206 C12 C11 #13 C10 1 1 1 0 111.065 1.457 0.015 0.011 0.206 C10 C11 #13 H21 1 1 5 0 109.401 -1.148 0.015 -0.010 0.227 H21 C11 #13 C10 5 1 1 0 109.401 -1.148 0.004 -0.001 0.070 C10 C11 #13 H22 1 1 5 0 109.690 -0.859 0.015 -0.007 0.227 H22 C11 #13 C10 5 1 1 0 109.690 -0.859 0.003 0.000 0.070 C12 C11 #13 H21 1 1 5 0 109.951 -0.598 0.015 -0.005 0.227 H21 C11 #13 C12 5 1 1 0 109.951 -0.598 0.004 0.000 0.070 C12 C11 #13 H22 1 1 5 0 109.636 -0.913 0.015 -0.008 0.227 H22 C11 #13 C12 5 1 1 0 109.636 -0.913 0.003 0.000 0.070 H21 C11 #13 H22 5 1 5 0 107.010 -1.826 0.004 -0.002 0.115 H22 C11 #13 H21 5 1 5 0 107.010 -1.826 0.003 -0.001 0.115 N2 C12 #14 C11 68 1 1 0 112.608 5.413 0.043 0.073 0.125 C11 C12 #14 N2 1 1 68 0 112.608 5.413 0.015 0.038 0.186 N2 C12 #14 H23 68 1 5 0 106.563 2.746 0.043 0.064 0.216 H23 C12 #14 N2 5 1 68 0 106.563 2.746 0.003 0.001 0.041 N2 C12 #14 H24 68 1 5 0 106.440 2.623 0.043 0.061 0.216 H24 C12 #14 N2 5 1 68 0 106.440 2.623 0.003 0.001 0.041 C11 C12 #14 H23 1 1 5 0 111.096 0.547 0.015 0.005 0.227 H23 C12 #14 C11 5 1 1 0 111.096 0.547 0.003 0.000 0.070 C11 C12 #14 H24 1 1 5 0 110.545 -0.004 0.015 0.000 0.227 H24 C12 #14 C11 5 1 1 0 110.545 -0.004 0.003 0.000 0.070 H23 C12 #14 H24 5 1 5 0 109.391 0.555 0.003 0.001 0.115 H24 C12 #14 H23 5 1 5 0 109.391 0.555 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.3082 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C5 C6 #7 1 8 1 1 52.582 0.000 0.000 C1 N1 C6 C5 #5 1 8 1 1 -52.206 0.000 0.000 C5 N1 C6 C1 #1 1 8 1 1 53.172 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 1 1 1 1 0 -52.394 0.523 0.103 0.681 0.332 C1 C2 #2 C3 #3 H5 1 1 1 5 0 -174.167 0.001 0.639 -0.630 0.264 C1 C2 #2 C3 #3 H6 1 1 1 5 0 68.231 -0.093 0.639 -0.630 0.264 C1 N1 #6 C5 #5 C4 1 8 1 1 0 58.929 0.244 -0.439 0.786 0.272 C1 N1 #6 C5 #5 H9 1 8 1 5 0 177.868 0.001 0.393 -0.385 0.562 C1 N1 #6 C5 #5 H10 1 8 1 5 0 -63.344 -0.019 0.393 -0.385 0.562 C1 N1 #6 C6 #7 C7 1 8 1 1 0 -167.636 0.058 -0.439 0.786 0.272 C1 N1 #6 C6 #7 H11 1 8 1 5 0 67.892 -0.036 0.393 -0.385 0.562 C1 N1 #6 C6 #7 H12 1 8 1 5 0 -48.180 0.166 0.393 -0.385 0.562 C2 C1 #1 N1 #6 C5 1 1 8 1 0 -59.233 0.249 -0.439 0.786 0.272 C2 C1 #1 N1 #6 C6 1 1 8 1 0 178.096 0.001 -0.439 0.786 0.272 C2 C3 #3 C4 #4 C5 1 1 1 1 0 52.287 0.523 0.103 0.681 0.332 C2 C3 #3 C4 #4 H7 1 1 1 5 0 -69.026 -0.101 0.639 -0.630 0.264 C2 C3 #3 C4 #4 H8 1 1 1 5 0 173.975 0.001 0.639 -0.630 0.264 C3 C2 #2 C1 #1 N1 1 1 1 8 0 56.523 -1.157 -1.420 -0.092 1.101 C3 C2 #2 C1 #1 H1 1 1 1 5 0 177.011 0.000 0.639 -0.630 0.264 C3 C2 #2 C1 #1 H2 1 1 1 5 0 -66.534 -0.076 0.639 -0.630 0.264 C3 C4 #4 C5 #5 N1 1 1 1 8 0 -56.152 -1.158 -1.420 -0.092 1.101 C3 C4 #4 C5 #5 H9 1 1 1 5 0 -177.021 0.000 0.639 -0.630 0.264 C3 C4 #4 C5 #5 H10 1 1 1 5 0 66.828 -0.079 0.639 -0.630 0.264 C4 C3 #3 C2 #2 H3 1 1 1 5 0 -174.008 0.001 0.639 -0.630 0.264 C4 C3 #3 C2 #2 H4 1 1 1 5 0 68.900 -0.100 0.639 -0.630 0.264 C4 C5 #5 N1 #6 C6 1 1 8 1 0 -179.576 0.000 -0.439 0.786 0.272 C5 C4 #4 C3 #3 H5 1 1 1 5 0 174.061 0.001 0.639 -0.630 0.264 C5 C4 #4 C3 #3 H6 1 1 1 5 0 -68.347 -0.094 0.639 -0.630 0.264 C5 N1 #6 C1 #1 H1 1 8 1 5 0 -178.563 0.001 0.393 -0.385 0.562 C5 N1 #6 C1 #1 H2 1 8 1 5 0 63.173 -0.018 0.393 -0.385 0.562 C5 N1 #6 C6 #7 C7 1 8 1 1 0 70.400 0.424 -0.439 0.786 0.272 C5 N1 #6 C6 #7 H11 1 8 1 5 0 -54.072 0.073 0.393 -0.385 0.562 C5 N1 #6 C6 #7 H12 1 8 1 5 0 -170.144 0.028 0.393 -0.385 0.562 N1 C1 #1 C2 #2 H3 8 1 1 5 0 178.110 -0.001 -0.744 -1.235 0.337 N1 C1 #1 C2 #2 H4 8 1 1 5 0 -64.737 -1.536 -0.744 -1.235 0.337 N1 C5 #5 C4 #4 H7 8 1 1 5 0 65.139 -1.539 -0.744 -1.235 0.337 N1 C5 #5 C4 #4 H8 8 1 1 5 0 -177.823 -0.001 -0.744 -1.235 0.337 N1 C6 #7 C7 #8 N2 8 1 1 68 0 174.036 0.007 0.000 0.000 0.300 N1 C6 #7 C7 #8 H13 8 1 1 5 0 53.355 -1.379 -0.744 -1.235 0.337 N1 C6 #7 C7 #8 H14 8 1 1 5 0 -67.898 -1.558 -0.744 -1.235 0.337 C6 N1 #6 C1 #1 H1 1 8 1 5 0 58.767 0.017 0.393 -0.385 0.562 C6 N1 #6 C1 #1 H2 1 8 1 5 0 -59.497 0.011 0.393 -0.385 0.562 C6 N1 #6 C5 #5 H9 1 8 1 5 0 -60.637 0.001 0.393 -0.385 0.562 C6 N1 #6 C5 #5 H10 1 8 1 5 0 58.151 0.024 0.393 -0.385 0.562 C6 C7 #8 N2 #9 C8 1 1 68 1 0 -67.776 0.027 -0.117 0.090 0.751 C6 C7 #8 N2 #9 C12 1 1 68 1 0 173.262 0.024 -0.117 0.090 0.751 C6 C7 #8 N2 #9 O1 1 1 68 32 0 53.931 -0.180 -0.090 -0.169 0.075 C7 N2 #9 C8 #10 C9 1 68 1 1 0 -174.208 0.018 -0.117 0.090 0.751 C7 N2 #9 C8 #10 H15 1 68 1 5 0 -51.951 0.053 0.134 -0.112 0.329 C7 N2 #9 C8 #10 H16 1 68 1 5 0 65.486 0.009 0.134 -0.112 0.329 C7 N2 #9 C12 #14 C11 1 68 1 1 0 176.403 0.007 -0.117 0.090 0.751 C7 N2 #9 C12 #14 H23 1 68 1 5 0 54.356 0.039 0.134 -0.112 0.329 C7 N2 #9 C12 #14 H24 1 68 1 5 0 -62.317 0.012 0.134 -0.112 0.329 N2 C7 #8 C6 #7 H11 68 1 1 5 0 -61.380 0.000 0.000 0.000 0.136 N2 C7 #8 C6 #7 H12 68 1 1 5 0 54.809 0.002 0.000 0.000 0.136 N2 C8 #10 C9 #11 C10 68 1 1 1 0 55.985 0.003 0.000 0.000 0.300 N2 C8 #10 C9 #11 H17 68 1 1 5 0 -65.246 0.003 0.000 0.000 0.136 N2 C8 #10 C9 #11 H18 68 1 1 5 0 177.594 0.001 0.000 0.000 0.136 N2 C12 #14 C11 #13 C10 68 1 1 1 0 -56.747 0.002 0.000 0.000 0.300 N2 C12 #14 C11 #13 H21 68 1 1 5 0 64.486 0.002 0.000 0.000 0.136 N2 C12 #14 C11 #13 H22 68 1 1 5 0 -178.131 0.000 0.000 0.000 0.136 C8 N2 #9 C7 #8 H13 1 68 1 5 0 55.663 0.033 0.134 -0.112 0.329 C8 N2 #9 C7 #8 H14 1 68 1 5 0 170.999 0.016 0.134 -0.112 0.329 C8 N2 #9 C12 #14 C11 1 68 1 1 0 56.249 -0.022 -0.117 0.090 0.751 C8 N2 #9 C12 #14 H23 1 68 1 5 0 -65.798 0.009 0.134 -0.112 0.329 C8 N2 #9 C12 #14 H24 1 68 1 5 0 177.529 0.001 0.134 -0.112 0.329 C8 C9 #11 C10 #12 C11 1 1 1 1 0 -54.178 0.537 0.103 0.681 0.332 C8 C9 #11 C10 #12 H19 1 1 1 5 0 66.861 -0.079 0.639 -0.630 0.264 C8 C9 #11 C10 #12 H20 1 1 1 5 0 -175.749 0.001 0.639 -0.630 0.264 C9 C8 #10 N2 #9 C12 1 1 68 1 0 -55.680 -0.021 -0.117 0.090 0.751 C9 C8 #10 N2 #9 O1 1 1 68 32 0 64.833 -0.201 -0.090 -0.169 0.075 C9 C10 #12 C11 #13 C12 1 1 1 1 0 54.416 0.539 0.103 0.681 0.332 C9 C10 #12 C11 #13 H21 1 1 1 5 0 -67.138 -0.082 0.639 -0.630 0.264 C9 C10 #12 C11 #13 H22 1 1 1 5 0 175.769 0.001 0.639 -0.630 0.264 C10 C9 #11 C8 #10 H15 1 1 1 5 0 -63.634 -0.042 0.639 -0.630 0.264 C10 C9 #11 C8 #10 H16 1 1 1 5 0 174.867 0.001 0.639 -0.630 0.264 C10 C11 #13 C12 #14 H23 1 1 1 5 0 62.700 -0.030 0.639 -0.630 0.264 C10 C11 #13 C12 #14 H24 1 1 1 5 0 -175.657 0.001 0.639 -0.630 0.264 C11 C10 #12 C9 #11 H17 1 1 1 5 0 67.342 -0.084 0.639 -0.630 0.264 C11 C10 #12 C9 #11 H18 1 1 1 5 0 -175.730 0.001 0.639 -0.630 0.264 C11 C12 #14 N2 #9 O1 1 1 68 32 0 -64.661 -0.201 -0.090 -0.169 0.075 C12 N2 #9 C7 #8 H13 1 68 1 5 0 -63.298 0.010 0.134 -0.112 0.329 C12 N2 #9 C7 #8 H14 1 68 1 5 0 52.038 0.053 0.134 -0.112 0.329 C12 N2 #9 C8 #10 H15 1 68 1 5 0 66.577 0.009 0.134 -0.112 0.329 C12 N2 #9 C8 #10 H16 1 68 1 5 0 -175.986 0.003 0.134 -0.112 0.329 C12 C11 #13 C10 #12 H19 1 1 1 5 0 -66.605 -0.076 0.639 -0.630 0.264 C12 C11 #13 C10 #12 H20 1 1 1 5 0 175.985 0.001 0.639 -0.630 0.264 O1 N2 #9 C7 #8 H13 32 68 1 5 0 177.370 0.001 0.072 0.218 0.093 O1 N2 #9 C7 #8 H14 32 68 1 5 0 -67.294 0.239 0.072 0.218 0.093 O1 N2 #9 C8 #10 H15 32 68 1 5 0 -172.910 0.007 0.072 0.218 0.093 O1 N2 #9 C8 #10 H16 32 68 1 5 0 -55.472 0.206 0.072 0.218 0.093 O1 N2 #9 C12 #14 H23 32 68 1 5 0 173.292 0.006 0.072 0.218 0.093 O1 N2 #9 C12 #14 H24 32 68 1 5 0 56.619 0.209 0.072 0.218 0.093 H1 C1 #1 C2 #2 H3 5 1 1 5 0 -61.402 -0.858 0.284 -1.386 0.314 H1 C1 #1 C2 #2 H4 5 1 1 5 0 55.751 -0.721 0.284 -1.386 0.314 H2 C1 #1 C2 #2 H3 5 1 1 5 0 55.054 -0.703 0.284 -1.386 0.314 H2 C1 #1 C2 #2 H4 5 1 1 5 0 172.207 -0.011 0.284 -1.386 0.314 H3 C2 #2 C3 #3 H5 5 1 1 5 0 64.219 -0.916 0.284 -1.386 0.314 H3 C2 #2 C3 #3 H6 5 1 1 5 0 -53.384 -0.657 0.284 -1.386 0.314 H4 C2 #2 C3 #3 H5 5 1 1 5 0 -52.873 -0.643 0.284 -1.386 0.314 H4 C2 #2 C3 #3 H6 5 1 1 5 0 -170.475 -0.017 0.284 -1.386 0.314 H5 C3 #3 C4 #4 H7 5 1 1 5 0 52.748 -0.639 0.284 -1.386 0.314 H5 C3 #3 C4 #4 H8 5 1 1 5 0 -64.250 -0.917 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H7 5 1 1 5 0 170.340 -0.017 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H8 5 1 1 5 0 53.341 -0.656 0.284 -1.386 0.314 H7 C4 #4 C5 #5 H9 5 1 1 5 0 -55.730 -0.721 0.284 -1.386 0.314 H7 C4 #4 C5 #5 H10 5 1 1 5 0 -171.881 -0.012 0.284 -1.386 0.314 H8 C4 #4 C5 #5 H9 5 1 1 5 0 61.308 -0.856 0.284 -1.386 0.314 H8 C4 #4 C5 #5 H10 5 1 1 5 0 -54.843 -0.697 0.284 -1.386 0.314 H11 C6 #7 C7 #8 H13 5 1 1 5 0 177.939 -0.001 0.284 -1.386 0.314 H11 C6 #7 C7 #8 H14 5 1 1 5 0 56.686 -0.746 0.284 -1.386 0.314 H12 C6 #7 C7 #8 H13 5 1 1 5 0 -65.873 -0.947 0.284 -1.386 0.314 H12 C6 #7 C7 #8 H14 5 1 1 5 0 172.875 -0.009 0.284 -1.386 0.314 H15 C8 #10 C9 #11 H17 5 1 1 5 0 175.135 -0.004 0.284 -1.386 0.314 H15 C8 #10 C9 #11 H18 5 1 1 5 0 57.975 -0.778 0.284 -1.386 0.314 H16 C8 #10 C9 #11 H17 5 1 1 5 0 53.636 -0.664 0.284 -1.386 0.314 H16 C8 #10 C9 #11 H18 5 1 1 5 0 -63.524 -0.903 0.284 -1.386 0.314 H17 C9 #11 C10 #12 H19 5 1 1 5 0 -171.618 -0.013 0.284 -1.386 0.314 H17 C9 #11 C10 #12 H20 5 1 1 5 0 -54.229 -0.680 0.284 -1.386 0.314 H18 C9 #11 C10 #12 H19 5 1 1 5 0 -54.691 -0.693 0.284 -1.386 0.314 H18 C9 #11 C10 #12 H20 5 1 1 5 0 62.699 -0.886 0.284 -1.386 0.314 H19 C10 #12 C11 #13 H21 5 1 1 5 0 171.840 -0.012 0.284 -1.386 0.314 H19 C10 #12 C11 #13 H22 5 1 1 5 0 54.748 -0.694 0.284 -1.386 0.314 H20 C10 #12 C11 #13 H21 5 1 1 5 0 54.431 -0.686 0.284 -1.386 0.314 H20 C10 #12 C11 #13 H22 5 1 1 5 0 -62.662 -0.885 0.284 -1.386 0.314 H21 C11 #13 C12 #14 H23 5 1 1 5 0 -176.067 -0.003 0.284 -1.386 0.314 H21 C11 #13 C12 #14 H24 5 1 1 5 0 -54.425 -0.686 0.284 -1.386 0.314 H22 C11 #13 C12 #14 H23 5 1 1 5 0 -58.684 -0.795 0.284 -1.386 0.314 H22 C11 #13 C12 #14 H24 5 1 1 5 0 62.958 -0.891 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -25.5393 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 33.688 27.639 67.065 -39.426 9.743 -3.694 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.893 1.370 2.366 -0.996 0.000 3.938 0.068 C5 #5 C2 #2 2.898 1.344 2.330 -0.986 0.000 3.938 0.068 N1 #6 C3 #3 2.937 1.357 2.362 -1.005 0.000 3.984 0.070 C6 #7 C2 #2 3.789 -0.064 0.110 -0.174 0.000 3.938 0.068 C6 #7 C3 #3 4.318 -0.054 0.020 -0.074 0.000 3.938 0.068 C6 #7 C4 #4 3.808 -0.065 0.104 -0.169 0.000 3.938 0.068 C7 #8 C1 #1 3.795 -0.064 0.108 -0.173 4.477 3.938 0.068 C7 #8 C4 #4 4.448 -0.047 0.014 -0.061 0.000 3.938 0.068 C7 #8 C5 #5 3.073 0.602 1.278 -0.677 5.512 3.938 0.068 N2 #9 N1 #6 3.893 -0.071 0.077 -0.148 0.921 3.917 0.071 C8 #10 N1 #6 4.421 -0.053 0.018 -0.071 -15.402 3.984 0.070 C8 #10 C6 #7 3.129 0.451 1.053 -0.602 5.414 3.938 0.068 C9 #11 C7 #8 3.876 -0.067 0.083 -0.150 0.000 3.938 0.068 C10 #12 C7 #8 4.348 -0.052 0.019 -0.071 0.000 3.938 0.068 C10 #12 N2 #9 2.976 0.758 1.515 -0.757 0.000 3.867 0.069 C11 #13 C7 #8 3.851 -0.067 0.090 -0.157 0.000 3.938 0.068 C11 #13 C8 #10 2.922 1.210 2.144 -0.934 0.000 3.938 0.068 C12 #14 C6 #7 3.877 -0.067 0.083 -0.150 4.383 3.938 0.068 C12 #14 C9 #11 2.915 1.250 2.200 -0.950 0.000 3.938 0.068 O1 #15 N1 #6 4.307 -0.051 0.016 -0.067 46.305 3.850 0.070 O1 #15 C6 #7 2.892 0.868 1.671 -0.803 -17.144 3.795 0.069 O1 #15 C9 #11 2.961 0.616 1.307 -0.691 0.000 3.795 0.069 O1 #15 C10 #12 3.543 -0.052 0.164 -0.216 0.000 3.795 0.069 O1 #15 C11 #13 2.950 0.651 1.358 -0.707 0.000 3.795 0.069 H1 #16 C3 #3 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028 H1 #16 C4 #4 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028 H1 #16 C5 #5 3.373 -0.022 0.063 -0.086 0.000 3.599 0.028 H1 #16 C6 #7 2.644 0.568 0.980 -0.412 0.000 3.599 0.028 H2 #17 C3 #3 2.814 0.242 0.519 -0.277 0.000 3.599 0.028 H2 #17 C4 #4 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028 H2 #17 C5 #5 2.705 0.424 0.780 -0.356 0.000 3.599 0.028 H2 #17 C6 #7 2.667 0.511 0.902 -0.391 0.000 3.599 0.028 H3 #18 C4 #4 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H3 #18 C5 #5 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028 H3 #18 N1 #6 3.425 -0.021 0.065 -0.086 0.000 3.667 0.028 H3 #18 H1 #16 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H3 #18 H2 #17 2.461 0.065 0.211 -0.146 0.000 2.970 0.022 H4 #19 C4 #4 2.809 0.249 0.529 -0.280 0.000 3.599 0.028 H4 #19 C5 #5 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H4 #19 N1 #6 2.772 0.389 0.728 -0.339 0.000 3.667 0.028 H4 #19 H1 #16 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 H4 #19 H2 #17 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H5 #20 C1 #1 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H5 #20 C5 #5 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H5 #20 N1 #6 3.909 -0.024 0.012 -0.036 0.000 3.667 0.028 H5 #20 H3 #18 2.520 0.035 0.161 -0.126 0.000 2.970 0.022 H5 #20 H4 #19 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H6 #21 C1 #1 2.825 0.228 0.498 -0.270 0.000 3.599 0.028 H6 #21 C5 #5 2.831 0.221 0.487 -0.266 0.000 3.599 0.028 H6 #21 N1 #6 3.389 -0.018 0.075 -0.093 0.000 3.667 0.028 H6 #21 H2 #17 2.678 -0.006 0.079 -0.085 0.000 2.970 0.022 H6 #21 H3 #18 2.442 0.076 0.230 -0.154 0.000 2.970 0.022 H6 #21 H4 #19 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022 H7 #22 C1 #1 3.337 -0.019 0.073 -0.092 0.000 3.599 0.028 H7 #22 C2 #2 2.809 0.248 0.528 -0.280 0.000 3.599 0.028 H7 #22 N1 #6 2.773 0.387 0.725 -0.339 0.000 3.667 0.028 H7 #22 H4 #19 2.676 -0.006 0.079 -0.085 0.000 2.970 0.022 H7 #22 H5 #20 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H7 #22 H6 #21 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022 H8 #23 C1 #1 3.873 -0.024 0.011 -0.035 0.000 3.599 0.028 H8 #23 C2 #2 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H8 #23 N1 #6 3.424 -0.021 0.066 -0.087 0.000 3.667 0.028 H8 #23 H5 #20 2.520 0.036 0.161 -0.126 0.000 2.970 0.022 H8 #23 H6 #21 2.441 0.077 0.231 -0.154 0.000 2.970 0.022 H9 #24 C1 #1 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028 H9 #24 C2 #2 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028 H9 #24 C3 #3 3.446 -0.026 0.049 -0.074 0.000 3.599 0.028 H9 #24 C6 #7 2.705 0.425 0.782 -0.357 0.000 3.599 0.028 H9 #24 C7 #8 2.739 0.359 0.689 -0.330 0.000 3.599 0.028 H9 #24 H7 #22 2.424 0.089 0.251 -0.162 0.000 2.970 0.022 H9 #24 H8 #23 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H10 #25 C1 #1 2.707 0.421 0.776 -0.355 0.000 3.599 0.028 H10 #25 C2 #2 3.320 -0.018 0.077 -0.095 0.000 3.599 0.028 H10 #25 C3 #3 2.821 0.233 0.506 -0.273 0.000 3.599 0.028 H10 #25 C6 #7 2.692 0.452 0.820 -0.368 0.000 3.599 0.028 H10 #25 C7 #8 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H10 #25 H2 #17 2.529 0.032 0.154 -0.123 0.000 2.970 0.022 H10 #25 H6 #21 2.687 -0.008 0.075 -0.083 0.000 2.970 0.022 H10 #25 H7 #22 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #25 H8 #23 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 H11 #26 C1 #1 2.737 0.363 0.694 -0.331 0.000 3.599 0.028 H11 #26 C5 #5 2.662 0.523 0.918 -0.395 0.000 3.599 0.028 H11 #26 N2 #9 2.857 0.120 0.348 -0.228 0.000 3.489 0.031 H11 #26 C8 #10 3.574 -0.028 0.031 -0.059 0.000 3.599 0.028 H11 #26 O1 #15 2.622 0.318 0.667 -0.350 0.000 3.368 0.034 H11 #26 H1 #16 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022 H11 #26 H2 #17 2.527 0.032 0.156 -0.123 0.000 2.970 0.022 H11 #26 H9 #24 3.002 -0.021 0.019 -0.040 0.000 2.970 0.022 H11 #26 H10 #25 2.441 0.077 0.231 -0.154 0.000 2.970 0.022 H12 #27 C1 #1 2.533 0.936 1.479 -0.543 0.000 3.599 0.028 H12 #27 C5 #5 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028 H12 #27 N2 #9 2.771 0.209 0.487 -0.278 0.000 3.489 0.031 H12 #27 C8 #10 2.746 0.347 0.671 -0.324 0.000 3.599 0.028 H12 #27 O1 #15 3.153 -0.027 0.079 -0.106 0.000 3.368 0.034 H12 #27 H1 #16 2.284 0.238 0.475 -0.237 0.000 2.970 0.022 H12 #27 H2 #17 2.842 -0.020 0.038 -0.058 0.000 2.970 0.022 H13 #28 C5 #5 3.434 -0.025 0.051 -0.076 0.000 3.599 0.028 H13 #28 N1 #6 2.750 0.432 0.790 -0.357 0.000 3.667 0.028 H13 #28 C8 #10 2.659 0.531 0.929 -0.398 0.000 3.599 0.028 H13 #28 C12 #14 2.675 0.491 0.874 -0.383 0.000 3.599 0.028 H13 #28 O1 #15 3.276 -0.034 0.049 -0.082 0.000 3.368 0.034 H13 #28 H9 #24 3.036 -0.021 0.016 -0.037 0.000 2.970 0.022 H13 #28 H11 #26 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022 H13 #28 H12 #27 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H14 #29 C5 #5 2.839 0.211 0.472 -0.261 0.000 3.599 0.028 H14 #29 N1 #6 2.846 0.267 0.554 -0.287 0.000 3.667 0.028 H14 #29 C8 #10 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H14 #29 C12 #14 2.555 0.851 1.365 -0.514 0.000 3.599 0.028 H14 #29 O1 #15 2.615 0.330 0.685 -0.355 0.000 3.368 0.034 H14 #29 H9 #24 2.197 0.400 0.703 -0.303 0.000 2.970 0.022 H14 #29 H10 #25 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022 H14 #29 H11 #26 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H14 #29 H12 #27 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H15 #30 C6 #7 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H15 #30 C7 #8 2.633 0.599 1.023 -0.424 0.000 3.599 0.028 H15 #30 C10 #12 2.814 0.242 0.519 -0.277 0.000 3.599 0.028 H15 #30 C11 #13 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028 H15 #30 C12 #14 2.716 0.403 0.750 -0.348 0.000 3.599 0.028 H15 #30 O1 #15 3.283 -0.034 0.048 -0.081 0.000 3.368 0.034 H15 #30 H12 #27 2.969 -0.022 0.022 -0.043 0.000 2.970 0.022 H15 #30 H13 #28 2.313 0.197 0.415 -0.218 0.000 2.970 0.022 H16 #31 C6 #7 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H16 #31 C7 #8 2.750 0.340 0.661 -0.321 0.000 3.599 0.028 H16 #31 C10 #12 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H16 #31 C11 #13 3.897 -0.023 0.010 -0.033 0.000 3.599 0.028 H16 #31 C12 #14 3.406 -0.024 0.056 -0.080 0.000 3.599 0.028 H16 #31 O1 #15 2.569 0.427 0.825 -0.398 0.000 3.368 0.034 H16 #31 H11 #26 3.137 -0.019 0.011 -0.030 0.000 2.970 0.022 H16 #31 H12 #27 2.111 0.644 1.036 -0.391 0.000 2.970 0.022 H16 #31 H13 #28 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022 H17 #32 N2 #9 2.822 0.152 0.400 -0.247 0.000 3.489 0.031 H17 #32 C11 #13 2.799 0.262 0.549 -0.286 0.000 3.599 0.028 H17 #32 C12 #14 3.347 -0.020 0.070 -0.090 0.000 3.599 0.028 H17 #32 O1 #15 2.708 0.187 0.471 -0.284 0.000 3.368 0.034 H17 #32 H15 #30 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H17 #32 H16 #31 2.445 0.075 0.227 -0.153 0.000 2.970 0.022 H18 #33 N2 #9 3.472 -0.031 0.033 -0.064 0.000 3.489 0.031 H18 #33 C11 #13 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H18 #33 H15 #30 2.496 0.046 0.179 -0.133 0.000 2.970 0.022 H18 #33 H16 #31 2.505 0.042 0.173 -0.131 0.000 2.970 0.022 H19 #34 N2 #9 3.405 -0.031 0.042 -0.073 0.000 3.489 0.031 H19 #34 C8 #10 2.816 0.239 0.515 -0.275 0.000 3.599 0.028 H19 #34 C12 #14 2.805 0.254 0.536 -0.282 0.000 3.599 0.028 H19 #34 H15 #30 2.669 -0.005 0.082 -0.087 0.000 2.970 0.022 H19 #34 H17 #32 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022 H19 #34 H18 #33 2.451 0.071 0.221 -0.150 0.000 2.970 0.022 H20 #35 C8 #10 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H20 #35 C12 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H20 #35 H17 #32 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H20 #35 H18 #33 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H21 #36 N2 #9 2.820 0.155 0.403 -0.249 0.000 3.489 0.031 H21 #36 C8 #10 3.349 -0.020 0.069 -0.090 0.000 3.599 0.028 H21 #36 C9 #11 2.799 0.262 0.549 -0.286 0.000 3.599 0.028 H21 #36 O1 #15 2.692 0.208 0.503 -0.295 0.000 3.368 0.034 H21 #36 H17 #32 2.648 -0.001 0.090 -0.091 0.000 2.970 0.022 H21 #36 H19 #34 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022 H21 #36 H20 #35 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H22 #37 N2 #9 3.474 -0.031 0.033 -0.064 0.000 3.489 0.031 H22 #37 C9 #11 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H22 #37 H19 #34 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H22 #37 H20 #35 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H23 #38 C7 #8 2.601 0.694 1.152 -0.459 0.000 3.599 0.028 H23 #38 C8 #10 2.708 0.419 0.773 -0.354 0.000 3.599 0.028 H23 #38 C9 #11 3.301 -0.016 0.083 -0.099 0.000 3.599 0.028 H23 #38 C10 #12 2.794 0.269 0.559 -0.290 0.000 3.599 0.028 H23 #38 O1 #15 3.278 -0.034 0.049 -0.082 0.000 3.368 0.034 H23 #38 H13 #28 2.337 0.169 0.373 -0.204 0.000 2.970 0.022 H23 #38 H14 #29 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022 H23 #38 H15 #30 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H23 #38 H19 #34 2.644 -0.001 0.092 -0.092 0.000 2.970 0.022 H23 #38 H21 #36 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H23 #38 H22 #37 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H24 #39 C7 #8 2.667 0.510 0.900 -0.390 0.000 3.599 0.028 H24 #39 C8 #10 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028 H24 #39 C10 #12 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H24 #39 O1 #15 2.559 0.450 0.858 -0.408 0.000 3.368 0.034 H24 #39 H13 #28 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022 H24 #39 H14 #29 2.281 0.242 0.481 -0.239 0.000 2.970 0.022 H24 #39 H21 #36 2.468 0.061 0.205 -0.144 0.000 2.970 0.022 H24 #39 H22 #37 2.517 0.037 0.164 -0.127 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRANS-2-CHLORO-4-ISOPROPYL-5,5-DIMETHYL-1,3,2LAMBDA-5--DIOX 981051408 New Structure Name/Conformational Index: CULVEK RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 PI PAIR ON O OR S 5 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 CL1 #2 CL O1 #3 OPO2 O2 #4 OP O3 #5 OPO2 C1 #6 CR C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 CR C6 #11 CR C7 #12 CR C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC H13 #26 HC H14 #27 HC H15 #28 HC H16 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 CL1 #2 12 O1 #3 6 O2 #4 32 O3 #5 6 C1 #6 1 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 1 C6 #11 1 C7 #12 1 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 H13 #26 5 H14 #27 5 H15 #28 5 H16 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 CL1 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.558 CL1 #2 -0.316 O1 #3 -0.551 O2 #4 -0.700 O3 #5 -0.551 C1 #6 0.280 C2 #7 0.000 C3 #8 0.280 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -28.97124 Bond Stretching 3.42322 Angle Bending 10.40473 Out-of-Plane Bending 0.00000 Stretch-Bend -0.61843 Bond Torsion Rotatable Bonds -0.26215 Ring Bonds 5.04421 Total Torsion 4.78206 Nonbonded vdW Repulsion 48.92207 vdW Attraction -32.10796 Net vdW 16.81411 Electrostatic -63.77693 RMS gradient = 2.68E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 CL1 #2 25 12 0 2.001 2.023 -0.022 0.108 3.063 P1 #1 O1 #3 25 6 0 1.610 1.630 -0.020 0.154 5.243 P1 #1 O2 #4 25 32 0 1.496 1.510 -0.014 0.117 8.296 P1 #1 O3 #5 25 6 0 1.609 1.630 -0.021 0.170 5.243 O1 #3 C1 #6 6 1 0 1.414 1.418 -0.004 0.006 5.047 O3 #5 C3 #8 6 1 0 1.423 1.418 0.005 0.009 5.047 C1 #6 C2 #7 1 1 0 1.547 1.508 0.039 0.431 4.258 C1 #6 H1 #14 1 5 0 1.096 1.093 0.003 0.003 4.766 C1 #6 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #7 C3 #8 1 1 0 1.560 1.508 0.052 0.745 4.258 C2 #7 C4 #9 1 1 0 1.538 1.508 0.030 0.268 4.258 C2 #7 C5 #10 1 1 0 1.540 1.508 0.032 0.293 4.258 C3 #8 C6 #11 1 1 0 1.555 1.508 0.047 0.616 4.258 C3 #8 H3 #16 1 5 0 1.098 1.093 0.005 0.009 4.766 C4 #9 H4 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #9 H5 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C4 #9 H6 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #10 H7 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #10 H8 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #10 H9 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #11 C7 #12 1 1 0 1.539 1.508 0.031 0.275 4.258 C6 #11 C8 #13 1 1 0 1.533 1.508 0.025 0.189 4.258 C6 #11 H10 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #12 H11 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #12 H12 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #12 H13 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #13 H14 #27 1 5 0 1.090 1.093 -0.003 0.003 4.766 C8 #13 H15 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #13 H16 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 3.4232 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 P1 #1 O1 12 25 6 0 105.631 98.818 6.813 1.443 1.489 CL1 P1 #1 O2 12 25 32 0 112.335 106.320 6.015 0.992 1.305 CL1 P1 #1 O3 12 25 6 0 105.548 98.818 6.730 1.409 1.489 O1 P1 #1 O2 6 25 32 0 114.603 109.688 4.915 0.768 1.501 O1 P1 #1 O3 6 25 6 0 103.158 99.311 3.847 0.559 1.769 O2 P1 #1 O3 32 25 6 0 114.580 109.688 4.892 0.761 1.501 P1 O1 #3 C1 25 6 1 0 118.361 115.581 2.780 0.182 1.095 P1 O3 #5 C3 25 6 1 0 119.613 115.581 4.032 0.379 1.095 O1 C1 #6 C2 6 1 1 0 111.805 108.133 3.672 0.286 0.992 O1 C1 #6 H1 6 1 5 0 109.167 108.577 0.590 0.006 0.781 O1 C1 #6 H2 6 1 5 0 107.308 108.577 -1.269 0.028 0.781 C2 C1 #6 H1 1 1 5 0 111.288 110.549 0.739 0.008 0.636 C2 C1 #6 H2 1 1 5 0 110.601 110.549 0.052 0.000 0.636 H1 C1 #6 H2 5 1 5 0 106.451 108.836 -2.385 0.065 0.516 C1 C2 #7 C3 1 1 1 0 107.423 109.608 -2.185 0.090 0.851 C1 C2 #7 C4 1 1 1 0 108.396 109.608 -1.212 0.028 0.851 C1 C2 #7 C5 1 1 1 0 107.760 109.608 -1.848 0.065 0.851 C3 C2 #7 C4 1 1 1 0 113.075 109.608 3.467 0.219 0.851 C3 C2 #7 C5 1 1 1 0 111.225 109.608 1.617 0.048 0.851 C4 C2 #7 C5 1 1 1 0 108.783 109.608 -0.825 0.013 0.851 O3 C3 #8 C2 6 1 1 0 110.582 108.133 2.449 0.128 0.992 O3 C3 #8 C6 6 1 1 0 108.161 108.133 0.028 0.000 0.992 O3 C3 #8 H3 6 1 5 0 107.224 108.577 -1.353 0.032 0.781 C2 C3 #8 C6 1 1 1 0 117.520 109.608 7.912 1.103 0.851 C2 C3 #8 H3 1 1 5 0 106.329 110.549 -4.220 0.256 0.636 C6 C3 #8 H3 1 1 5 0 106.497 110.549 -4.052 0.235 0.636 C2 C4 #9 H4 1 1 5 0 112.113 110.549 1.564 0.034 0.636 C2 C4 #9 H5 1 1 5 0 110.902 110.549 0.353 0.002 0.636 C2 C4 #9 H6 1 1 5 0 111.426 110.549 0.877 0.011 0.636 H4 C4 #9 H5 5 1 5 0 107.396 108.836 -1.440 0.024 0.516 H4 C4 #9 H6 5 1 5 0 108.402 108.836 -0.434 0.002 0.516 H5 C4 #9 H6 5 1 5 0 106.343 108.836 -2.493 0.072 0.516 C2 C5 #10 H7 1 1 5 0 110.992 110.549 0.443 0.003 0.636 C2 C5 #10 H8 1 1 5 0 111.982 110.549 1.433 0.028 0.636 C2 C5 #10 H9 1 1 5 0 111.175 110.549 0.626 0.005 0.636 H7 C5 #10 H8 5 1 5 0 106.948 108.836 -1.888 0.041 0.516 H7 C5 #10 H9 5 1 5 0 107.576 108.836 -1.260 0.018 0.516 H8 C5 #10 H9 5 1 5 0 107.952 108.836 -0.884 0.009 0.516 C3 C6 #11 C7 1 1 1 0 109.240 109.608 -0.368 0.003 0.851 C3 C6 #11 C8 1 1 1 0 114.737 109.608 5.129 0.473 0.851 C3 C6 #11 H10 1 1 5 0 109.862 110.549 -0.687 0.007 0.636 C7 C6 #11 C8 1 1 1 0 107.572 109.608 -2.036 0.078 0.851 C7 C6 #11 H10 1 1 5 0 106.540 110.549 -4.009 0.230 0.636 C8 C6 #11 H10 1 1 5 0 108.556 110.549 -1.993 0.056 0.636 C6 C7 #12 H11 1 1 5 0 110.812 110.549 0.263 0.001 0.636 C6 C7 #12 H12 1 1 5 0 111.456 110.549 0.907 0.011 0.636 C6 C7 #12 H13 1 1 5 0 110.861 110.549 0.312 0.001 0.636 H11 C7 #12 H12 5 1 5 0 108.095 108.836 -0.741 0.006 0.516 H11 C7 #12 H13 5 1 5 0 107.418 108.836 -1.418 0.023 0.516 H12 C7 #12 H13 5 1 5 0 108.046 108.836 -0.790 0.007 0.516 C6 C8 #13 H14 1 1 5 0 112.485 110.549 1.936 0.052 0.636 C6 C8 #13 H15 1 1 5 0 111.790 110.549 1.241 0.021 0.636 C6 C8 #13 H16 1 1 5 0 110.263 110.549 -0.286 0.001 0.636 H14 C8 #13 H15 5 1 5 0 107.983 108.836 -0.853 0.008 0.516 H14 C8 #13 H16 5 1 5 0 106.808 108.836 -2.028 0.047 0.516 H15 C8 #13 H16 5 1 5 0 107.246 108.836 -1.590 0.029 0.516 TOTAL ANGLE STRAIN ENERGY = 10.4047 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 P1 #1 O1 12 25 6 0 105.631 6.813 -0.022 -0.093 0.250 O1 P1 #1 CL1 6 25 12 0 105.631 6.813 -0.020 -0.085 0.250 CL1 P1 #1 O2 12 25 32 0 112.335 6.015 -0.022 -0.082 0.250 O2 P1 #1 CL1 32 25 12 0 112.335 6.015 -0.014 -0.052 0.250 CL1 P1 #1 O3 12 25 6 0 105.548 6.730 -0.022 -0.092 0.250 O3 P1 #1 CL1 6 25 12 0 105.548 6.730 -0.021 -0.088 0.250 O1 P1 #1 O2 6 25 32 0 114.603 4.915 -0.020 -0.073 0.300 O2 P1 #1 O1 32 25 6 0 114.603 4.915 -0.014 -0.051 0.300 O1 P1 #1 O3 6 25 6 0 103.158 3.847 -0.020 -0.057 0.300 O3 P1 #1 O1 6 25 6 0 103.158 3.847 -0.021 -0.060 0.300 O2 P1 #1 O3 32 25 6 0 114.580 4.892 -0.014 -0.051 0.300 O3 P1 #1 O2 6 25 32 0 114.580 4.892 -0.021 -0.077 0.300 P1 O1 #3 C1 25 6 1 0 118.361 2.780 -0.020 -0.069 0.500 C1 O1 #3 P1 1 6 25 0 118.361 2.780 -0.004 -0.008 0.300 P1 O3 #5 C3 25 6 1 0 119.613 4.032 -0.021 -0.105 0.500 C3 O3 #5 P1 1 6 25 0 119.613 4.032 0.005 0.015 0.300 O1 C1 #6 C2 6 1 1 0 111.805 3.672 -0.004 -0.015 0.417 C2 C1 #6 O1 1 1 6 0 111.805 3.672 0.039 0.062 0.173 O1 C1 #6 H1 6 1 5 0 109.167 0.590 -0.004 -0.003 0.436 H1 C1 #6 O1 5 1 6 0 109.167 0.590 0.003 0.000 0.013 O1 C1 #6 H2 6 1 5 0 107.308 -1.269 -0.004 0.006 0.436 H2 C1 #6 O1 5 1 6 0 107.308 -1.269 0.003 0.000 0.013 C2 C1 #6 H1 1 1 5 0 111.288 0.739 0.039 0.016 0.227 H1 C1 #6 C2 5 1 1 0 111.288 0.739 0.003 0.000 0.070 C2 C1 #6 H2 1 1 5 0 110.601 0.052 0.039 0.001 0.227 H2 C1 #6 C2 5 1 1 0 110.601 0.052 0.003 0.000 0.070 H1 C1 #6 H2 5 1 5 0 106.451 -2.385 0.003 -0.002 0.115 H2 C1 #6 H1 5 1 5 0 106.451 -2.385 0.003 -0.002 0.115 C1 C2 #7 C3 1 1 1 0 107.423 -2.185 0.039 -0.044 0.206 C3 C2 #7 C1 1 1 1 0 107.423 -2.185 0.052 -0.059 0.206 C1 C2 #7 C4 1 1 1 0 108.396 -1.212 0.039 -0.024 0.206 C4 C2 #7 C1 1 1 1 0 108.396 -1.212 0.030 -0.019 0.206 C1 C2 #7 C5 1 1 1 0 107.760 -1.848 0.039 -0.037 0.206 C5 C2 #7 C1 1 1 1 0 107.760 -1.848 0.032 -0.031 0.206 C3 C2 #7 C4 1 1 1 0 113.075 3.467 0.052 0.093 0.206 C4 C2 #7 C3 1 1 1 0 113.075 3.467 0.030 0.055 0.206 C3 C2 #7 C5 1 1 1 0 111.225 1.617 0.052 0.043 0.206 C5 C2 #7 C3 1 1 1 0 111.225 1.617 0.032 0.027 0.206 C4 C2 #7 C5 1 1 1 0 108.783 -0.825 0.030 -0.013 0.206 C5 C2 #7 C4 1 1 1 0 108.783 -0.825 0.032 -0.014 0.206 O3 C3 #8 C2 6 1 1 0 110.582 2.449 0.005 0.012 0.417 C2 C3 #8 O3 1 1 6 0 110.582 2.449 0.052 0.055 0.173 O3 C3 #8 C6 6 1 1 0 108.161 0.028 0.005 0.000 0.417 C6 C3 #8 O3 1 1 6 0 108.161 0.028 0.047 0.001 0.173 O3 C3 #8 H3 6 1 5 0 107.224 -1.353 0.005 -0.007 0.436 H3 C3 #8 O3 5 1 6 0 107.224 -1.353 0.005 0.000 0.013 C2 C3 #8 C6 1 1 1 0 117.520 7.912 0.052 0.213 0.206 C6 C3 #8 C2 1 1 1 0 117.520 7.912 0.047 0.192 0.206 C2 C3 #8 H3 1 1 5 0 106.329 -4.220 0.052 -0.125 0.227 H3 C3 #8 C2 5 1 1 0 106.329 -4.220 0.005 -0.004 0.070 C6 C3 #8 H3 1 1 5 0 106.497 -4.052 0.047 -0.108 0.227 H3 C3 #8 C6 5 1 1 0 106.497 -4.052 0.005 -0.004 0.070 C2 C4 #9 H4 1 1 5 0 112.113 1.564 0.030 0.027 0.227 H4 C4 #9 C2 5 1 1 0 112.113 1.564 0.002 0.000 0.070 C2 C4 #9 H5 1 1 5 0 110.902 0.353 0.030 0.006 0.227 H5 C4 #9 C2 5 1 1 0 110.902 0.353 0.003 0.000 0.070 C2 C4 #9 H6 1 1 5 0 111.426 0.877 0.030 0.015 0.227 H6 C4 #9 C2 5 1 1 0 111.426 0.877 0.001 0.000 0.070 H4 C4 #9 H5 5 1 5 0 107.396 -1.440 0.002 -0.001 0.115 H5 C4 #9 H4 5 1 5 0 107.396 -1.440 0.003 -0.001 0.115 H4 C4 #9 H6 5 1 5 0 108.402 -0.434 0.002 0.000 0.115 H6 C4 #9 H4 5 1 5 0 108.402 -0.434 0.001 0.000 0.115 H5 C4 #9 H6 5 1 5 0 106.343 -2.493 0.003 -0.003 0.115 H6 C4 #9 H5 5 1 5 0 106.343 -2.493 0.001 -0.001 0.115 C2 C5 #10 H7 1 1 5 0 110.992 0.443 0.032 0.008 0.227 H7 C5 #10 C2 5 1 1 0 110.992 0.443 0.003 0.000 0.070 C2 C5 #10 H8 1 1 5 0 111.982 1.433 0.032 0.026 0.227 H8 C5 #10 C2 5 1 1 0 111.982 1.433 0.001 0.000 0.070 C2 C5 #10 H9 1 1 5 0 111.175 0.626 0.032 0.011 0.227 H9 C5 #10 C2 5 1 1 0 111.175 0.626 0.003 0.000 0.070 H7 C5 #10 H8 5 1 5 0 106.948 -1.888 0.003 -0.002 0.115 H8 C5 #10 H7 5 1 5 0 106.948 -1.888 0.001 -0.001 0.115 H7 C5 #10 H9 5 1 5 0 107.576 -1.260 0.003 -0.001 0.115 H9 C5 #10 H7 5 1 5 0 107.576 -1.260 0.003 -0.001 0.115 H8 C5 #10 H9 5 1 5 0 107.952 -0.884 0.001 0.000 0.115 H9 C5 #10 H8 5 1 5 0 107.952 -0.884 0.003 -0.001 0.115 C3 C6 #11 C7 1 1 1 0 109.240 -0.368 0.047 -0.009 0.206 C7 C6 #11 C3 1 1 1 0 109.240 -0.368 0.031 -0.006 0.206 C3 C6 #11 C8 1 1 1 0 114.737 5.129 0.047 0.125 0.206 C8 C6 #11 C3 1 1 1 0 114.737 5.129 0.025 0.068 0.206 C3 C6 #11 H10 1 1 5 0 109.862 -0.687 0.047 -0.018 0.227 H10 C6 #11 C3 5 1 1 0 109.862 -0.687 0.001 0.000 0.070 C7 C6 #11 C8 1 1 1 0 107.572 -2.036 0.031 -0.033 0.206 C8 C6 #11 C7 1 1 1 0 107.572 -2.036 0.025 -0.027 0.206 C7 C6 #11 H10 1 1 5 0 106.540 -4.009 0.031 -0.071 0.227 H10 C6 #11 C7 5 1 1 0 106.540 -4.009 0.001 -0.001 0.070 C8 C6 #11 H10 1 1 5 0 108.556 -1.993 0.025 -0.029 0.227 H10 C6 #11 C8 5 1 1 0 108.556 -1.993 0.001 -0.001 0.070 C6 C7 #12 H11 1 1 5 0 110.812 0.263 0.031 0.005 0.227 H11 C7 #12 C6 5 1 1 0 110.812 0.263 0.002 0.000 0.070 C6 C7 #12 H12 1 1 5 0 111.456 0.907 0.031 0.016 0.227 H12 C7 #12 C6 5 1 1 0 111.456 0.907 0.002 0.000 0.070 C6 C7 #12 H13 1 1 5 0 110.861 0.312 0.031 0.005 0.227 H13 C7 #12 C6 5 1 1 0 110.861 0.312 0.002 0.000 0.070 H11 C7 #12 H12 5 1 5 0 108.095 -0.741 0.002 0.000 0.115 H12 C7 #12 H11 5 1 5 0 108.095 -0.741 0.002 -0.001 0.115 H11 C7 #12 H13 5 1 5 0 107.418 -1.418 0.002 -0.001 0.115 H13 C7 #12 H11 5 1 5 0 107.418 -1.418 0.002 -0.001 0.115 H12 C7 #12 H13 5 1 5 0 108.046 -0.790 0.002 -0.001 0.115 H13 C7 #12 H12 5 1 5 0 108.046 -0.790 0.002 -0.001 0.115 C6 C8 #13 H14 1 1 5 0 112.485 1.936 0.025 0.028 0.227 H14 C8 #13 C6 5 1 1 0 112.485 1.936 -0.003 -0.001 0.070 C6 C8 #13 H15 1 1 5 0 111.790 1.241 0.025 0.018 0.227 H15 C8 #13 C6 5 1 1 0 111.790 1.241 0.002 0.000 0.070 C6 C8 #13 H16 1 1 5 0 110.263 -0.286 0.025 -0.004 0.227 H16 C8 #13 C6 5 1 1 0 110.263 -0.286 0.003 0.000 0.070 H14 C8 #13 H15 5 1 5 0 107.983 -0.853 -0.003 0.001 0.115 H15 C8 #13 H14 5 1 5 0 107.983 -0.853 0.002 -0.001 0.115 H14 C8 #13 H16 5 1 5 0 106.808 -2.028 -0.003 0.002 0.115 H16 C8 #13 H14 5 1 5 0 106.808 -2.028 0.003 -0.002 0.115 H15 C8 #13 H16 5 1 5 0 107.246 -1.590 0.002 -0.001 0.115 H16 C8 #13 H15 5 1 5 0 107.246 -1.590 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6184 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O1 #3 C1 #6 C2 25 6 1 1 0 57.086 0.001 0.000 0.000 0.200 P1 O1 #3 C1 #6 H1 25 6 1 5 0 -66.490 0.002 0.000 0.000 0.061 P1 O1 #3 C1 #6 H2 25 6 1 5 0 178.527 0.000 0.000 0.000 0.061 P1 O3 #5 C3 #8 C2 25 6 1 1 0 -55.709 0.003 0.000 0.000 0.200 P1 O3 #5 C3 #8 C6 25 6 1 1 0 174.304 0.004 0.000 0.000 0.200 P1 O3 #5 C3 #8 H3 25 6 1 5 0 59.812 0.000 0.000 0.000 0.061 CL1 P1 #1 O1 #3 C1 12 25 6 1 0 65.828 0.015 0.000 0.000 0.650 CL1 P1 #1 O3 #5 C3 12 25 6 1 0 -65.870 0.015 0.000 0.000 0.650 O1 P1 #1 O3 #5 C3 6 25 6 1 0 44.756 0.117 0.000 0.000 0.777 O1 C1 #6 C2 #7 C3 6 1 1 1 0 -59.618 0.790 -0.688 1.757 0.477 O1 C1 #6 C2 #7 C4 6 1 1 1 0 62.881 0.894 -0.688 1.757 0.477 O1 C1 #6 C2 #7 C5 6 1 1 1 0 -179.549 0.000 -0.688 1.757 0.477 O2 P1 #1 O1 #3 C1 32 25 6 1 0 -169.968 0.078 1.205 0.914 0.612 O2 P1 #1 O3 #5 C3 32 25 6 1 0 170.003 0.078 1.205 0.914 0.612 O3 P1 #1 O1 #3 C1 6 25 6 1 0 -44.737 0.118 0.000 0.000 0.777 O3 C3 #8 C2 #7 C1 6 1 1 1 0 58.178 0.744 -0.688 1.757 0.477 O3 C3 #8 C2 #7 C4 6 1 1 1 0 -61.375 0.846 -0.688 1.757 0.477 O3 C3 #8 C2 #7 C5 6 1 1 1 0 175.879 0.014 -0.688 1.757 0.477 O3 C3 #8 C6 #11 C7 6 1 1 1 0 -78.873 1.388 -0.688 1.757 0.477 O3 C3 #8 C6 #11 C8 6 1 1 1 0 41.982 0.285 -0.688 1.757 0.477 O3 C3 #8 C6 #11 H10 6 1 1 5 0 164.597 0.107 -0.654 1.072 0.279 C1 C2 #7 C3 #8 C6 1 1 1 1 0 -176.998 0.004 0.103 0.681 0.332 C1 C2 #7 C3 #8 H3 1 1 1 5 0 -57.901 0.038 0.639 -0.630 0.264 C1 C2 #7 C4 #9 H4 1 1 1 5 0 -70.768 -0.116 0.639 -0.630 0.264 C1 C2 #7 C4 #9 H5 1 1 1 5 0 49.273 0.186 0.639 -0.630 0.264 C1 C2 #7 C4 #9 H6 1 1 1 5 0 167.530 0.005 0.639 -0.630 0.264 C1 C2 #7 C5 #10 H7 1 1 1 5 0 -54.358 0.095 0.639 -0.630 0.264 C1 C2 #7 C5 #10 H8 1 1 1 5 0 -173.804 0.001 0.639 -0.630 0.264 C1 C2 #7 C5 #10 H9 1 1 1 5 0 65.344 -0.062 0.639 -0.630 0.264 C2 C3 #8 C6 #11 C7 1 1 1 1 0 155.106 0.248 0.103 0.681 0.332 C2 C3 #8 C6 #11 C8 1 1 1 1 0 -84.039 0.846 0.103 0.681 0.332 C2 C3 #8 C6 #11 H10 1 1 1 5 0 38.575 0.399 0.639 -0.630 0.264 C3 C2 #7 C1 #6 H1 1 1 1 5 0 62.753 -0.031 0.639 -0.630 0.264 C3 C2 #7 C1 #6 H2 1 1 1 5 0 -179.137 0.000 0.639 -0.630 0.264 C3 C2 #7 C4 #9 H4 1 1 1 5 0 48.223 0.206 0.639 -0.630 0.264 C3 C2 #7 C4 #9 H5 1 1 1 5 0 168.265 0.005 0.639 -0.630 0.264 C3 C2 #7 C4 #9 H6 1 1 1 5 0 -73.478 -0.137 0.639 -0.630 0.264 C3 C2 #7 C5 #10 H7 1 1 1 5 0 -171.855 0.002 0.639 -0.630 0.264 C3 C2 #7 C5 #10 H8 1 1 1 5 0 68.700 -0.098 0.639 -0.630 0.264 C3 C2 #7 C5 #10 H9 1 1 1 5 0 -52.152 0.134 0.639 -0.630 0.264 C3 C6 #11 C7 #12 H11 1 1 1 5 0 -59.237 0.018 0.639 -0.630 0.264 C3 C6 #11 C7 #12 H12 1 1 1 5 0 61.188 -0.010 0.639 -0.630 0.264 C3 C6 #11 C7 #12 H13 1 1 1 5 0 -178.417 0.000 0.639 -0.630 0.264 C3 C6 #11 C8 #13 H14 1 1 1 5 0 60.633 -0.002 0.639 -0.630 0.264 C3 C6 #11 C8 #13 H15 1 1 1 5 0 -61.056 -0.008 0.639 -0.630 0.264 C3 C6 #11 C8 #13 H16 1 1 1 5 0 179.738 0.000 0.639 -0.630 0.264 C4 C2 #7 C1 #6 H1 1 1 1 5 0 -174.748 0.001 0.639 -0.630 0.264 C4 C2 #7 C1 #6 H2 1 1 1 5 0 -56.638 0.058 0.639 -0.630 0.264 C4 C2 #7 C3 #8 C6 1 1 1 1 0 63.450 0.622 0.103 0.681 0.332 C4 C2 #7 C3 #8 H3 1 1 1 5 0 -177.453 0.000 0.639 -0.630 0.264 C4 C2 #7 C5 #10 H7 1 1 1 5 0 62.961 -0.033 0.639 -0.630 0.264 C4 C2 #7 C5 #10 H8 1 1 1 5 0 -56.485 0.060 0.639 -0.630 0.264 C4 C2 #7 C5 #10 H9 1 1 1 5 0 -177.337 0.000 0.639 -0.630 0.264 C5 C2 #7 C1 #6 H1 1 1 1 5 0 -57.178 0.049 0.639 -0.630 0.264 C5 C2 #7 C1 #6 H2 1 1 1 5 0 60.932 -0.006 0.639 -0.630 0.264 C5 C2 #7 C3 #8 C6 1 1 1 1 0 -59.297 0.581 0.103 0.681 0.332 C5 C2 #7 C3 #8 H3 1 1 1 5 0 59.800 0.010 0.639 -0.630 0.264 C5 C2 #7 C4 #9 H4 1 1 1 5 0 172.318 0.002 0.639 -0.630 0.264 C5 C2 #7 C4 #9 H5 1 1 1 5 0 -67.641 -0.087 0.639 -0.630 0.264 C5 C2 #7 C4 #9 H6 1 1 1 5 0 50.617 0.161 0.639 -0.630 0.264 C7 C6 #11 C3 #8 H3 1 1 1 5 0 36.098 0.450 0.639 -0.630 0.264 C7 C6 #11 C8 #13 H14 1 1 1 5 0 -177.599 0.000 0.639 -0.630 0.264 C7 C6 #11 C8 #13 H15 1 1 1 5 0 60.712 -0.003 0.639 -0.630 0.264 C7 C6 #11 C8 #13 H16 1 1 1 5 0 -58.494 0.029 0.639 -0.630 0.264 C8 C6 #11 C3 #8 H3 1 1 1 5 0 156.953 0.014 0.639 -0.630 0.264 C8 C6 #11 C7 #12 H11 1 1 1 5 0 175.633 0.001 0.639 -0.630 0.264 C8 C6 #11 C7 #12 H12 1 1 1 5 0 -63.942 -0.046 0.639 -0.630 0.264 C8 C6 #11 C7 #12 H13 1 1 1 5 0 56.454 0.061 0.639 -0.630 0.264 H3 C3 #8 C6 #11 H10 5 1 1 5 0 -80.433 -1.101 0.284 -1.386 0.314 H10 C6 #11 C7 #12 H11 5 1 1 5 0 59.385 -0.812 0.284 -1.386 0.314 H10 C6 #11 C7 #12 H12 5 1 1 5 0 179.810 0.000 0.284 -1.386 0.314 H10 C6 #11 C7 #12 H13 5 1 1 5 0 -59.795 -0.822 0.284 -1.386 0.314 H10 C6 #11 C8 #13 H14 5 1 1 5 0 -62.682 -0.885 0.284 -1.386 0.314 H10 C6 #11 C8 #13 H15 5 1 1 5 0 175.629 -0.004 0.284 -1.386 0.314 H10 C6 #11 C8 #13 H16 5 1 1 5 0 56.423 -0.739 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.7821 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -47.225 16.814 48.922 -32.108 -63.777 -0.262 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #6 CL1 #2 3.355 0.339 1.215 -0.876 -6.471 4.017 0.136 C1 #6 O2 #4 3.895 -0.067 0.049 -0.116 -12.374 3.795 0.069 C1 #6 O3 #5 2.872 0.860 1.654 -0.793 -13.156 3.771 0.068 C2 #7 P1 #1 3.073 0.784 1.901 -1.117 0.000 3.842 0.131 C2 #7 CL1 #2 4.044 -0.136 0.125 -0.260 0.000 4.017 0.136 C2 #7 O2 #4 4.372 -0.044 0.011 -0.054 0.000 3.795 0.069 C3 #8 CL1 #2 3.378 0.285 1.123 -0.838 -6.428 4.017 0.136 C3 #8 O1 #3 2.900 0.749 1.494 -0.745 -13.029 3.771 0.068 C3 #8 O2 #4 3.913 -0.066 0.047 -0.113 -12.319 3.795 0.069 C4 #9 P1 #1 3.663 -0.118 0.240 -0.358 0.000 3.842 0.131 C4 #9 O1 #3 2.941 0.609 1.290 -0.681 0.000 3.771 0.068 C4 #9 O3 #5 3.011 0.418 1.004 -0.586 0.000 3.771 0.068 C5 #10 P1 #1 4.483 -0.078 0.017 -0.095 0.000 3.842 0.131 C5 #10 O1 #3 3.766 -0.068 0.069 -0.137 0.000 3.771 0.068 C5 #10 O3 #5 3.808 -0.068 0.060 -0.127 0.000 3.771 0.068 C6 #11 P1 #1 3.944 -0.127 0.093 -0.221 0.000 3.842 0.131 C6 #11 CL1 #2 4.657 -0.083 0.020 -0.103 0.000 4.017 0.136 C6 #11 C1 #6 3.958 -0.068 0.064 -0.131 0.000 3.938 0.068 C6 #11 C4 #9 3.235 0.245 0.732 -0.487 0.000 3.938 0.068 C6 #11 C5 #10 3.160 0.383 0.949 -0.566 0.000 3.938 0.068 C7 #12 P1 #1 4.496 -0.077 0.017 -0.093 0.000 3.842 0.131 C7 #12 CL1 #2 4.687 -0.081 0.018 -0.099 0.000 4.017 0.136 C7 #12 O3 #5 3.075 0.283 0.794 -0.511 0.000 3.771 0.068 C7 #12 C2 #7 3.926 -0.068 0.070 -0.138 0.000 3.938 0.068 C7 #12 C5 #10 4.312 -0.054 0.021 -0.075 0.000 3.938 0.068 C8 #13 P1 #1 4.391 -0.086 0.023 -0.109 0.000 3.842 0.131 C8 #13 O3 #5 2.818 1.111 2.007 -0.896 0.000 3.771 0.068 C8 #13 C2 #7 3.459 0.022 0.337 -0.315 0.000 3.938 0.068 C8 #13 C4 #9 3.350 0.103 0.490 -0.388 0.000 3.938 0.068 C8 #13 C5 #10 4.187 -0.060 0.031 -0.091 0.000 3.938 0.068 H1 #14 P1 #1 2.890 0.139 0.522 -0.382 0.000 3.449 0.061 H1 #14 CL1 #2 2.916 0.424 0.928 -0.504 0.000 3.713 0.053 H1 #14 O3 #5 3.265 -0.035 0.045 -0.080 0.000 3.325 0.035 H1 #14 C3 #8 2.772 0.303 0.608 -0.305 0.000 3.599 0.028 H1 #14 C4 #9 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H1 #14 C5 #10 2.720 0.394 0.738 -0.344 0.000 3.599 0.028 H2 #15 P1 #1 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061 H2 #15 C3 #8 3.476 -0.027 0.044 -0.071 0.000 3.599 0.028 H2 #15 C4 #9 2.717 0.400 0.746 -0.346 0.000 3.599 0.028 H2 #15 C5 #10 2.741 0.355 0.683 -0.328 0.000 3.599 0.028 H3 #16 P1 #1 2.837 0.212 0.643 -0.431 0.000 3.449 0.061 H3 #16 CL1 #2 2.867 0.547 1.109 -0.562 0.000 3.713 0.053 H3 #16 O1 #3 3.187 -0.033 0.060 -0.093 0.000 3.325 0.035 H3 #16 C1 #6 2.660 0.528 0.926 -0.397 0.000 3.599 0.028 H3 #16 C4 #9 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028 H3 #16 C5 #10 2.745 0.348 0.673 -0.325 0.000 3.599 0.028 H3 #16 C7 #12 2.526 0.962 1.514 -0.552 0.000 3.599 0.028 H3 #16 C8 #13 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H3 #16 H1 #14 2.466 0.062 0.206 -0.144 0.000 2.970 0.022 H4 #17 P1 #1 3.210 -0.044 0.150 -0.194 0.000 3.449 0.061 H4 #17 O1 #3 2.740 0.119 0.367 -0.248 0.000 3.325 0.035 H4 #17 O3 #5 2.654 0.218 0.523 -0.305 0.000 3.325 0.035 H4 #17 C1 #6 2.855 0.192 0.445 -0.252 0.000 3.599 0.028 H4 #17 C3 #8 2.777 0.295 0.596 -0.301 0.000 3.599 0.028 H4 #17 C5 #10 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H4 #17 C6 #11 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028 H4 #17 C8 #13 3.236 -0.007 0.105 -0.112 0.000 3.599 0.028 H5 #18 O1 #3 3.171 -0.032 0.064 -0.096 0.000 3.325 0.035 H5 #18 C1 #6 2.662 0.522 0.917 -0.395 0.000 3.599 0.028 H5 #18 C3 #8 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028 H5 #18 C5 #10 2.815 0.241 0.518 -0.277 0.000 3.599 0.028 H5 #18 H2 #15 2.414 0.096 0.262 -0.166 0.000 2.970 0.022 H6 #19 O3 #5 3.565 -0.030 0.014 -0.045 0.000 3.325 0.035 H6 #19 C1 #6 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H6 #19 C3 #8 2.961 0.098 0.298 -0.200 0.000 3.599 0.028 H6 #19 C5 #10 2.684 0.471 0.846 -0.375 0.000 3.599 0.028 H6 #19 C6 #11 3.064 0.042 0.202 -0.160 0.000 3.599 0.028 H6 #19 C8 #13 2.957 0.101 0.302 -0.201 0.000 3.599 0.028 H7 #20 C1 #6 2.691 0.454 0.823 -0.369 0.000 3.599 0.028 H7 #20 C3 #8 3.514 -0.028 0.038 -0.066 0.000 3.599 0.028 H7 #20 C4 #9 2.777 0.296 0.598 -0.302 0.000 3.599 0.028 H7 #20 H1 #14 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022 H7 #20 H2 #15 2.479 0.055 0.194 -0.140 0.000 2.970 0.022 H7 #20 H5 #18 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H7 #20 H6 #19 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H8 #21 C1 #6 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H8 #21 C3 #8 2.897 0.149 0.379 -0.230 0.000 3.599 0.028 H8 #21 C4 #9 2.738 0.361 0.691 -0.330 0.000 3.599 0.028 H8 #21 C6 #11 2.930 0.121 0.335 -0.214 0.000 3.599 0.028 H8 #21 C8 #13 3.819 -0.025 0.013 -0.038 0.000 3.599 0.028 H8 #21 H6 #19 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H9 #22 C1 #6 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H9 #22 C3 #8 2.755 0.332 0.649 -0.318 0.000 3.599 0.028 H9 #22 C4 #9 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H9 #22 C6 #11 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028 H9 #22 H1 #14 2.560 0.021 0.134 -0.113 0.000 2.970 0.022 H9 #22 H3 #16 2.491 0.049 0.184 -0.135 0.000 2.970 0.022 H10 #23 O3 #5 3.345 -0.035 0.033 -0.068 0.000 3.325 0.035 H10 #23 C2 #7 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H10 #23 C4 #9 3.348 -0.020 0.070 -0.090 0.000 3.599 0.028 H10 #23 C5 #10 2.726 0.384 0.723 -0.340 0.000 3.599 0.028 H10 #23 H3 #16 2.611 0.006 0.106 -0.100 0.000 2.970 0.022 H10 #23 H6 #19 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022 H10 #23 H8 #21 2.187 0.424 0.736 -0.312 0.000 2.970 0.022 H10 #23 H9 #22 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022 H11 #24 O3 #5 3.528 -0.031 0.016 -0.048 0.000 3.325 0.035 H11 #24 C3 #8 2.761 0.321 0.634 -0.313 0.000 3.599 0.028 H11 #24 C8 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028 H11 #24 H3 #16 2.324 0.183 0.395 -0.211 0.000 2.970 0.022 H11 #24 H10 #23 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H12 #25 O3 #5 2.813 0.063 0.272 -0.209 0.000 3.325 0.035 H12 #25 C3 #8 2.786 0.281 0.576 -0.295 0.000 3.599 0.028 H12 #25 C8 #13 2.764 0.316 0.627 -0.311 0.000 3.599 0.028 H12 #25 H3 #16 2.787 -0.017 0.048 -0.065 0.000 2.970 0.022 H12 #25 H10 #23 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H13 #26 C3 #8 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H13 #26 C8 #13 2.693 0.450 0.817 -0.367 0.000 3.599 0.028 H13 #26 H10 #23 2.467 0.061 0.205 -0.144 0.000 2.970 0.022 H14 #27 O3 #5 3.118 -0.028 0.079 -0.107 0.000 3.325 0.035 H14 #27 C2 #7 3.256 -0.010 0.098 -0.108 0.000 3.599 0.028 H14 #27 C3 #8 2.895 0.152 0.383 -0.231 0.000 3.599 0.028 H14 #27 C4 #9 2.688 0.461 0.832 -0.371 0.000 3.599 0.028 H14 #27 C7 #12 3.457 -0.026 0.047 -0.073 0.000 3.599 0.028 H14 #27 H4 #17 2.570 0.018 0.128 -0.111 0.000 2.970 0.022 H14 #27 H6 #19 2.134 0.571 0.936 -0.366 0.000 2.970 0.022 H14 #27 H10 #23 2.533 0.030 0.152 -0.122 0.000 2.970 0.022 H15 #28 O3 #5 2.552 0.401 0.793 -0.392 0.000 3.325 0.035 H15 #28 C3 #8 2.890 0.156 0.390 -0.233 0.000 3.599 0.028 H15 #28 C4 #9 3.812 -0.025 0.013 -0.038 0.000 3.599 0.028 H15 #28 C7 #12 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H15 #28 H10 #23 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H15 #28 H12 #25 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 H15 #28 H13 #26 3.041 -0.021 0.016 -0.037 0.000 2.970 0.022 H16 #29 C3 #8 3.540 -0.028 0.035 -0.063 0.000 3.599 0.028 H16 #29 C7 #12 2.699 0.437 0.798 -0.361 0.000 3.599 0.028 H16 #29 H10 #23 2.463 0.063 0.209 -0.146 0.000 2.970 0.022 H16 #29 H12 #25 3.098 -0.020 0.013 -0.033 0.000 2.970 0.022 H16 #29 H13 #26 2.449 0.072 0.224 -0.151 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (E)-2,3-BUTANEDIONE-2',4'-DINITROPHENYLHYDRAZONE 981051408 New Structure Name/Conformational Index: CUNVAI RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C9 #7 C=N C20 #8 C=OR O21 #9 O=CR N2 #10 NO2 N1 #11 NO2 N7 #12 NC=C N8 #13 N=C O3 #14 O2N O4 #15 O2N O2 #16 O2N O1 #17 O2N C10 #18 CR C22 #19 CR H2 #20 HC H5 #21 HC H6 #22 HC H7 #23 HNCC H101 #24 HC H102 #25 HC H103 #26 HC H221 #27 HC H222 #28 HC H223 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C9 #7 3 C20 #8 3 O21 #9 7 N2 #10 45 N1 #11 45 N7 #12 40 N8 #13 9 O3 #14 32 O4 #15 32 O2 #16 32 O1 #17 32 C10 #18 1 C22 #19 1 H2 #20 5 H5 #21 5 H6 #22 5 H7 #23 28 H101 #24 5 H102 #25 5 H103 #26 5 H221 #27 5 H222 #28 5 H223 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C9 #7 0.000 C20 #8 0.000 O21 #9 0.000 N2 #10 0.000 N1 #11 0.000 N7 #12 0.000 N8 #13 0.000 O3 #14 0.000 O4 #15 0.000 O2 #16 0.000 O1 #17 0.000 C10 #18 0.000 C22 #19 0.000 H2 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H101 #24 0.000 H102 #25 0.000 H103 #26 0.000 H221 #27 0.000 H222 #28 0.000 H223 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.133 C2 #2 -0.150 C3 #3 0.133 C4 #4 0.100 C5 #5 -0.150 C6 #6 -0.150 C9 #7 0.389 C20 #8 0.509 O21 #9 -0.570 N2 #10 0.907 N1 #11 0.907 N7 #12 -0.458 N8 #13 -0.492 O3 #14 -0.520 O4 #15 -0.520 O2 #16 -0.520 O1 #17 -0.520 C10 #18 0.061 C22 #19 0.061 H2 #20 0.150 H5 #21 0.150 H6 #22 0.150 H7 #23 0.400 H101 #24 0.000 H102 #25 0.000 H103 #26 0.000 H221 #27 0.000 H222 #28 0.000 H223 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 124.07960 Bond Stretching 3.84046 Angle Bending 10.46010 Out-of-Plane Bending -0.25713 Stretch-Bend 1.83877 Bond Torsion Rotatable Bonds 10.85050 Ring Bonds 0.18923 Total Torsion 11.03973 Nonbonded vdW Repulsion 72.55911 vdW Attraction -34.94800 Net vdW 37.61110 Electrostatic 59.54656 RMS gradient = 4.13E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.398 1.374 0.024 0.226 5.573 C1 #1 C6 #6 37 37 0 1.398 1.374 0.024 0.215 5.573 C1 #1 N2 #10 37 45 0 1.469 1.431 0.038 0.452 4.705 C2 #2 C3 #3 37 37 0 1.408 1.374 0.034 0.433 5.573 C2 #2 H2 #20 37 5 0 1.089 1.084 0.005 0.011 5.306 C3 #3 C4 #4 37 37 0 1.414 1.374 0.040 0.585 5.573 C3 #3 N1 #11 37 45 0 1.466 1.431 0.035 0.384 4.705 C4 #4 C5 #5 37 37 0 1.409 1.374 0.035 0.448 5.573 C4 #4 N7 #12 37 40 0 1.420 1.398 0.022 0.197 6.168 C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.259 5.573 C5 #5 H5 #21 37 5 0 1.089 1.084 0.005 0.011 5.306 C6 #6 H6 #22 37 5 0 1.089 1.084 0.005 0.010 5.306 C9 #7 C20 #8 3 3 1 1.517 1.489 0.028 0.241 4.418 C9 #7 N8 #13 3 9 0 1.302 1.290 0.012 0.105 10.077 C9 #7 C10 #18 3 1 0 1.505 1.492 0.013 0.048 4.190 C20 #8 O21 #9 3 7 0 1.224 1.222 0.002 0.004 12.950 C20 #8 C22 #19 3 1 0 1.500 1.492 0.008 0.019 4.190 N2 #10 O3 #14 45 32 0 1.238 1.233 0.005 0.018 9.420 N2 #10 O4 #15 45 32 0 1.238 1.233 0.005 0.019 9.420 N1 #11 O2 #16 45 32 0 1.238 1.233 0.005 0.018 9.420 N1 #11 O1 #17 45 32 0 1.241 1.233 0.008 0.044 9.420 N7 #12 N8 #13 40 9 0 1.360 1.352 0.008 0.020 4.382 N7 #12 H7 #23 40 28 0 1.031 1.018 0.013 0.072 6.576 C10 #18 H101 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #18 H102 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #18 H103 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C22 #19 H221 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C22 #19 H222 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C22 #19 H223 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.8405 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.440 119.977 0.463 0.003 0.669 C2 C1 #1 N2 37 37 45 0 119.841 112.337 7.504 1.303 1.114 C6 C1 #1 N2 37 37 45 0 119.718 112.337 7.381 1.262 1.114 C1 C2 #2 C3 37 37 37 0 119.088 119.977 -0.889 0.012 0.669 C1 C2 #2 H2 37 37 5 0 120.491 120.571 -0.080 0.000 0.563 C3 C2 #2 H2 37 37 5 0 120.421 120.571 -0.150 0.000 0.563 C2 C3 #3 C4 37 37 37 0 121.892 119.977 1.915 0.053 0.669 C2 C3 #3 N1 37 37 45 0 117.566 112.337 5.229 0.643 1.114 C4 C3 #3 N1 37 37 45 0 120.541 112.337 8.204 1.549 1.114 C3 C4 #4 C5 37 37 37 0 117.037 119.977 -2.940 0.129 0.669 C3 C4 #4 N7 37 37 40 0 122.434 121.633 0.801 0.015 1.045 C5 C4 #4 N7 37 37 40 0 120.230 121.633 -1.403 0.046 1.045 C4 C5 #5 C6 37 37 37 0 121.833 119.977 1.856 0.050 0.669 C4 C5 #5 H5 37 37 5 0 119.834 120.571 -0.737 0.007 0.563 C6 C5 #5 H5 37 37 5 0 118.333 120.571 -2.238 0.063 0.563 C1 C6 #6 C5 37 37 37 0 119.661 119.977 -0.316 0.001 0.669 C1 C6 #6 H6 37 37 5 0 121.459 120.571 0.888 0.010 0.563 C5 C6 #6 H6 37 37 5 0 118.879 120.571 -1.692 0.036 0.563 C20 C9 #7 N8 3 3 9 1 117.401 115.704 1.697 0.065 1.050 C20 C9 #7 C10 3 3 1 1 116.322 114.612 1.710 0.077 1.214 N8 C9 #7 C10 9 3 1 0 126.254 119.788 6.466 0.856 0.978 C9 C20 #8 O21 3 3 7 1 119.177 117.024 2.153 0.092 0.919 C9 C20 #8 C22 3 3 1 1 116.809 114.612 2.197 0.127 1.214 O21 C20 #8 C22 7 3 1 0 124.013 124.410 -0.397 0.003 0.938 C1 N2 #10 O3 37 45 32 0 117.509 117.857 -0.348 0.003 1.298 C1 N2 #10 O4 37 45 32 0 117.702 117.857 -0.155 0.001 1.298 O3 N2 #10 O4 32 45 32 0 124.790 128.036 -3.246 0.347 1.467 C3 N1 #11 O2 37 45 32 0 117.553 117.857 -0.304 0.003 1.298 C3 N1 #11 O1 37 45 32 0 117.770 117.857 -0.087 0.000 1.298 O2 N1 #11 O1 32 45 32 0 124.676 128.036 -3.360 0.371 1.467 C4 N7 #12 N8 37 40 9 0 118.013 112.751 5.262 0.723 1.236 C4 N7 #12 H7 37 40 28 0 112.362 110.288 2.074 0.061 0.662 N8 N7 #12 H7 9 40 28 0 118.151 112.549 5.602 0.512 0.774 C9 N8 #13 N7 3 9 40 0 117.302 109.440 7.862 1.748 1.365 C9 C10 #18 H101 3 1 5 0 110.652 108.385 2.267 0.072 0.650 C9 C10 #18 H102 3 1 5 0 110.724 108.385 2.339 0.077 0.650 C9 C10 #18 H103 3 1 5 0 109.140 108.385 0.755 0.008 0.650 H101 C10 #18 H102 5 1 5 0 107.716 108.836 -1.120 0.014 0.516 H101 C10 #18 H103 5 1 5 0 109.108 108.836 0.272 0.001 0.516 H102 C10 #18 H103 5 1 5 0 109.471 108.836 0.635 0.005 0.516 C20 C22 #19 H221 3 1 5 0 109.981 108.385 1.596 0.036 0.650 C20 C22 #19 H222 3 1 5 0 109.887 108.385 1.502 0.032 0.650 C20 C22 #19 H223 3 1 5 0 109.325 108.385 0.940 0.013 0.650 H221 C22 #19 H222 5 1 5 0 110.451 108.836 1.615 0.029 0.516 H221 C22 #19 H223 5 1 5 0 108.834 108.836 -0.002 0.000 0.516 H222 C22 #19 H223 5 1 5 0 108.327 108.836 -0.509 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 10.4601 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.440 0.463 0.024 -0.012 -0.411 C6 C1 #1 C2 37 37 37 0 120.440 0.463 0.024 -0.011 -0.411 C2 C1 #1 N2 37 37 45 0 119.841 7.504 0.024 0.138 0.300 N2 C1 #1 C2 45 37 37 0 119.841 7.504 0.038 0.215 0.300 C6 C1 #1 N2 37 37 45 0 119.718 7.381 0.024 0.132 0.300 N2 C1 #1 C6 45 37 37 0 119.718 7.381 0.038 0.211 0.300 C1 C2 #2 C3 37 37 37 0 119.088 -0.889 0.024 0.022 -0.411 C3 C2 #2 C1 37 37 37 0 119.088 -0.889 0.034 0.031 -0.411 C1 C2 #2 H2 37 37 5 0 120.491 -0.080 0.024 -0.001 0.250 H2 C2 #2 C1 5 37 37 0 120.491 -0.080 0.005 0.000 0.279 C3 C2 #2 H2 37 37 5 0 120.421 -0.150 0.034 -0.003 0.250 H2 C2 #2 C3 5 37 37 0 120.421 -0.150 0.005 -0.001 0.279 C2 C3 #3 C4 37 37 37 0 121.892 1.915 0.034 -0.067 -0.411 C4 C3 #3 C2 37 37 37 0 121.892 1.915 0.040 -0.079 -0.411 C2 C3 #3 N1 37 37 45 0 117.566 5.229 0.034 0.134 0.300 N1 C3 #3 C2 45 37 37 0 117.566 5.229 0.035 0.137 0.300 C4 C3 #3 N1 37 37 45 0 120.541 8.204 0.040 0.246 0.300 N1 C3 #3 C4 45 37 37 0 120.541 8.204 0.035 0.215 0.300 C3 C4 #4 C5 37 37 37 0 117.037 -2.940 0.040 0.121 -0.411 C5 C4 #4 C3 37 37 37 0 117.037 -2.940 0.035 0.105 -0.411 C3 C4 #4 N7 37 37 40 0 122.434 0.801 0.040 0.034 0.429 N7 C4 #4 C3 40 37 37 0 122.434 0.801 0.022 0.039 0.901 C5 C4 #4 N7 37 37 40 0 120.230 -1.403 0.035 -0.052 0.429 N7 C4 #4 C5 40 37 37 0 120.230 -1.403 0.022 -0.068 0.901 C4 C5 #5 C6 37 37 37 0 121.833 1.856 0.035 -0.066 -0.411 C6 C5 #5 C4 37 37 37 0 121.833 1.856 0.026 -0.050 -0.411 C4 C5 #5 H5 37 37 5 0 119.834 -0.737 0.035 -0.016 0.250 H5 C5 #5 C4 5 37 37 0 119.834 -0.737 0.005 -0.003 0.279 C6 C5 #5 H5 37 37 5 0 118.333 -2.238 0.026 -0.037 0.250 H5 C5 #5 C6 5 37 37 0 118.333 -2.238 0.005 -0.009 0.279 C1 C6 #6 C5 37 37 37 0 119.661 -0.316 0.024 0.008 -0.411 C5 C6 #6 C1 37 37 37 0 119.661 -0.316 0.026 0.009 -0.411 C1 C6 #6 H6 37 37 5 0 121.459 0.888 0.024 0.013 0.250 H6 C6 #6 C1 5 37 37 0 121.459 0.888 0.005 0.003 0.279 C5 C6 #6 H6 37 37 5 0 118.879 -1.692 0.026 -0.028 0.250 H6 C6 #6 C5 5 37 37 0 118.879 -1.692 0.005 -0.006 0.279 C20 C9 #7 N8 3 3 9 1 117.401 1.697 0.028 0.036 0.300 N8 C9 #7 C20 9 3 3 1 117.401 1.697 0.012 0.016 0.300 C20 C9 #7 C10 3 3 1 2 116.322 1.710 0.028 0.018 0.145 C10 C9 #7 C20 1 3 3 2 116.322 1.710 0.013 0.017 0.303 N8 C9 #7 C10 9 3 1 0 126.254 6.466 0.012 0.059 0.300 C10 C9 #7 N8 1 3 9 0 126.254 6.466 0.013 0.062 0.300 C9 C20 #8 O21 3 3 7 1 119.177 2.153 0.028 -0.014 -0.093 O21 C20 #8 C9 7 3 3 1 119.177 2.153 0.002 0.010 0.866 C9 C20 #8 C22 3 3 1 2 116.809 2.197 0.028 0.023 0.145 C22 C20 #8 C9 1 3 3 2 116.809 2.197 0.008 0.014 0.303 O21 C20 #8 C22 7 3 1 0 124.013 -0.397 0.002 -0.002 0.856 C22 C20 #8 O21 1 3 7 0 124.013 -0.397 0.008 -0.001 0.154 C1 N2 #10 O3 37 45 32 0 117.509 -0.348 0.038 -0.010 0.300 O3 N2 #10 C1 32 45 37 0 117.509 -0.348 0.005 -0.001 0.300 C1 N2 #10 O4 37 45 32 0 117.702 -0.155 0.038 -0.004 0.300 O4 N2 #10 C1 32 45 37 0 117.702 -0.155 0.005 -0.001 0.300 O3 N2 #10 O4 32 45 32 0 124.790 -3.246 0.005 -0.013 0.300 O4 N2 #10 O3 32 45 32 0 124.790 -3.246 0.005 -0.013 0.300 C3 N1 #11 O2 37 45 32 0 117.553 -0.304 0.035 -0.008 0.300 O2 N1 #11 C3 32 45 37 0 117.553 -0.304 0.005 -0.001 0.300 C3 N1 #11 O1 37 45 32 0 117.770 -0.087 0.035 -0.002 0.300 O1 N1 #11 C3 32 45 37 0 117.770 -0.087 0.008 -0.001 0.300 O2 N1 #11 O1 32 45 32 0 124.676 -3.360 0.005 -0.013 0.300 O1 N1 #11 O2 32 45 32 0 124.676 -3.360 0.008 -0.021 0.300 C4 N7 #12 N8 37 40 9 0 118.013 5.262 0.022 0.085 0.300 N8 N7 #12 C4 9 40 37 0 118.013 5.262 0.008 0.032 0.300 C4 N7 #12 H7 37 40 28 0 112.362 2.074 0.022 0.047 0.423 H7 N7 #12 C4 28 40 37 0 112.362 2.074 0.013 0.012 0.186 N8 N7 #12 H7 9 40 28 0 118.151 5.602 0.008 0.034 0.300 H7 N7 #12 N8 28 40 9 0 118.151 5.602 0.013 0.018 0.100 C9 N8 #13 N7 3 9 40 0 117.302 7.862 0.012 0.072 0.300 N7 N8 #13 C9 40 9 3 0 117.302 7.862 0.008 0.047 0.300 C9 C10 #18 H101 3 1 5 0 110.652 2.267 0.013 0.011 0.157 H101 C10 #18 C9 5 1 3 0 110.652 2.267 0.000 0.000 0.115 C9 C10 #18 H102 3 1 5 0 110.724 2.339 0.013 0.012 0.157 H102 C10 #18 C9 5 1 3 0 110.724 2.339 0.000 0.000 0.115 C9 C10 #18 H103 3 1 5 0 109.140 0.755 0.013 0.004 0.157 H103 C10 #18 C9 5 1 3 0 109.140 0.755 0.000 0.000 0.115 H101 C10 #18 H102 5 1 5 0 107.716 -1.120 0.000 0.000 0.115 H102 C10 #18 H101 5 1 5 0 107.716 -1.120 0.000 0.000 0.115 H101 C10 #18 H103 5 1 5 0 109.108 0.272 0.000 0.000 0.115 H103 C10 #18 H101 5 1 5 0 109.108 0.272 0.000 0.000 0.115 H102 C10 #18 H103 5 1 5 0 109.471 0.635 0.000 0.000 0.115 H103 C10 #18 H102 5 1 5 0 109.471 0.635 0.000 0.000 0.115 C20 C22 #19 H221 3 1 5 0 109.981 1.596 0.008 0.005 0.157 H221 C22 #19 C20 5 1 3 0 109.981 1.596 0.000 0.000 0.115 C20 C22 #19 H222 3 1 5 0 109.887 1.502 0.008 0.005 0.157 H222 C22 #19 C20 5 1 3 0 109.887 1.502 0.000 0.000 0.115 C20 C22 #19 H223 3 1 5 0 109.325 0.940 0.008 0.003 0.157 H223 C22 #19 C20 5 1 3 0 109.325 0.940 0.001 0.000 0.115 H221 C22 #19 H222 5 1 5 0 110.451 1.615 0.000 0.000 0.115 H222 C22 #19 H221 5 1 5 0 110.451 1.615 0.000 0.000 0.115 H221 C22 #19 H223 5 1 5 0 108.834 -0.002 0.000 0.000 0.115 H223 C22 #19 H221 5 1 5 0 108.834 -0.002 0.001 0.000 0.115 H222 C22 #19 H223 5 1 5 0 108.327 -0.509 0.000 0.000 0.115 H223 C22 #19 H222 5 1 5 0 108.327 -0.509 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.8388 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N2 #10 37 37 37 45 -0.297 0.000 0.035 C2 C1 N2 C6 #6 37 37 45 37 0.295 0.000 0.035 C6 C1 N2 C2 #2 37 37 45 37 -0.295 0.000 0.035 C1 C2 C3 H2 #20 37 37 37 5 0.198 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 -0.200 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 0.200 0.000 0.015 C2 C3 C4 N1 #11 37 37 37 45 -0.235 0.000 0.035 C2 C3 N1 C4 #4 37 37 45 37 0.225 0.000 0.035 C4 C3 N1 C2 #2 37 37 45 37 -0.232 0.000 0.035 C3 C4 C5 N7 #12 37 37 37 40 5.289 0.028 0.046 C3 C4 N7 C5 #5 37 37 40 37 -5.583 0.031 0.046 C5 C4 N7 C3 #3 37 37 40 37 5.453 0.030 0.046 C4 C5 C6 H5 #21 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 H6 #22 37 37 37 5 -0.306 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 0.312 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 -0.304 0.000 0.015 C20 C9 N8 C10 #18 3 3 9 1 1.446 0.006 0.130 C20 C9 C10 N8 #13 3 3 1 9 -1.433 0.006 0.130 N8 C9 C10 C20 #8 9 3 1 3 1.592 0.007 0.130 C9 C20 O21 C22 #19 3 3 7 1 0.179 0.000 0.134 C9 C20 C22 O21 #9 3 3 1 7 -0.175 0.000 0.134 O21 C20 C22 C9 #7 7 3 1 3 0.188 0.000 0.134 C1 N2 O3 O4 #15 37 45 32 32 -0.125 0.000 0.150 C1 N2 O4 O3 #14 37 45 32 32 0.126 0.000 0.150 O3 N2 O4 C1 #1 32 45 32 37 -0.135 0.000 0.150 C3 N1 O2 O1 #17 37 45 32 32 0.268 0.000 0.150 C3 N1 O1 O2 #16 37 45 32 32 -0.268 0.000 0.150 O2 N1 O1 C3 #3 32 45 32 37 0.289 0.000 0.150 C4 N7 N8 H7 #23 37 40 9 28 -33.980 -0.127 -0.005 C4 N7 H7 N8 #13 37 40 28 9 32.245 -0.114 -0.005 N8 N7 H7 C4 #4 9 40 28 37 -34.029 -0.127 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2571 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 1.060 0.002 0.000 7.000 0.000 C1 C2 #2 C3 #3 N1 37 37 37 45 0 -179.205 0.001 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -1.099 0.003 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 178.901 0.003 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -0.430 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 179.211 0.001 0.000 7.000 0.000 C2 C1 #1 N2 #10 O3 37 37 45 32 0 4.457 0.011 0.000 1.800 0.000 C2 C1 #1 N2 #10 O4 37 37 45 32 0 -175.684 0.010 0.000 1.800 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -2.476 0.013 0.000 7.000 0.000 C2 C3 #3 C4 #4 N7 37 37 37 40 0 -176.205 0.031 0.000 7.000 0.000 C2 C3 #3 N1 #11 O2 37 37 45 32 0 25.595 0.336 0.000 1.800 0.000 C2 C3 #3 N1 #11 O1 37 37 45 32 0 -154.102 0.343 0.000 1.800 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.445 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 N2 37 37 37 45 0 -179.897 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 2.492 0.013 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 -177.507 0.013 0.000 7.000 0.000 C3 C4 #4 N7 #12 N8 37 37 40 9 0 -169.031 0.145 0.000 4.000 0.000 C3 C4 #4 N7 #12 H7 37 37 40 28 0 -26.213 3.199 0.715 2.628 3.355 C4 C3 #3 C2 #2 H2 37 37 37 5 0 -179.169 0.001 0.000 7.000 0.000 C4 C3 #3 N1 #11 O2 37 37 45 32 0 -154.667 0.330 0.000 1.800 0.000 C4 C3 #3 N1 #11 O1 37 37 45 32 0 25.636 0.337 0.000 1.800 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.251 0.001 0.000 7.000 0.000 C4 N7 #12 N8 #13 C9 37 40 9 3 0 176.513 0.013 0.000 3.600 0.000 C5 C4 #4 C3 #3 N1 37 37 37 45 0 177.797 0.010 0.000 7.000 0.000 C5 C4 #4 N7 #12 N8 37 37 40 9 0 17.435 0.359 0.000 4.000 0.000 C5 C4 #4 N7 #12 H7 37 37 40 28 0 160.253 1.141 0.715 2.628 3.355 C5 C6 #6 C1 #1 N2 37 37 37 45 0 179.912 0.000 0.000 7.000 0.000 C6 C1 #1 C2 #2 H2 37 37 37 5 0 -179.325 0.001 0.000 7.000 0.000 C6 C1 #1 N2 #10 O3 37 37 45 32 0 -175.882 0.009 0.000 1.800 0.000 C6 C1 #1 N2 #10 O4 37 37 45 32 0 3.976 0.009 0.000 1.800 0.000 C6 C5 #5 C4 #4 N7 37 37 37 40 0 176.367 0.028 0.000 7.000 0.000 C9 C20 #8 C22 #19 H221 3 3 1 5 2 69.471 0.027 0.000 0.000 0.446 C9 C20 #8 C22 #19 H222 3 3 1 5 2 -52.323 0.018 0.000 0.000 0.446 C9 C20 #8 C22 #19 H223 3 3 1 5 2 -171.088 0.024 0.000 0.000 0.446 C9 N8 #13 N7 #12 H7 3 9 40 28 0 35.850 1.235 0.000 3.600 0.000 C20 C9 #7 N8 #13 N7 3 3 9 40 0 -177.494 0.031 0.000 16.000 0.000 C20 C9 #7 C10 #18 H101 3 3 1 5 2 -23.759 0.295 0.000 0.000 0.446 C20 C9 #7 C10 #18 H102 3 3 1 5 2 -143.119 0.302 0.000 0.000 0.446 C20 C9 #7 C10 #18 H103 3 3 1 5 2 96.314 0.295 0.000 0.000 0.446 O21 C20 #8 C9 #7 N8 7 3 3 9 1 148.234 0.166 0.000 0.600 0.000 O21 C20 #8 C9 #7 C10 7 3 3 1 1 -30.152 1.317 1.053 1.327 0.000 O21 C20 #8 C22 #19 H221 7 3 1 5 0 -110.317 -0.734 0.659 -1.407 0.308 O21 C20 #8 C22 #19 H222 7 3 1 5 0 127.888 -0.454 0.659 -1.407 0.308 O21 C20 #8 C22 #19 H223 7 3 1 5 0 9.123 0.910 0.659 -1.407 0.308 N2 C1 #1 C2 #2 H2 45 37 37 5 0 0.332 0.000 0.000 7.000 0.000 N2 C1 #1 C6 #6 H6 45 37 37 5 0 -0.447 0.000 0.000 7.000 0.000 N1 C3 #3 C2 #2 H2 45 37 37 5 0 0.566 0.001 0.000 7.000 0.000 N1 C3 #3 C4 #4 N7 45 37 37 40 0 4.068 0.035 0.000 7.000 0.000 N7 C4 #4 C5 #5 H5 40 37 37 5 0 -3.632 0.028 0.000 7.000 0.000 N7 N8 #13 C9 #7 C10 40 9 3 1 0 0.713 0.002 0.000 16.000 0.000 N8 C9 #7 C20 #8 C22 9 3 3 1 1 -31.565 0.164 0.000 0.600 0.000 N8 C9 #7 C10 #18 H101 9 3 1 5 0 158.017 0.145 0.000 0.400 0.300 N8 C9 #7 C10 #18 H102 9 3 1 5 0 38.658 0.240 0.000 0.400 0.300 N8 C9 #7 C10 #18 H103 9 3 1 5 0 -81.909 0.480 0.000 0.400 0.300 C10 C9 #7 C20 #8 C22 1 3 3 1 1 150.049 0.146 -0.486 0.714 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.750 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 11.0397 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 108.008 37.611 72.559 -34.948 59.547 10.851 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.835 3.442 5.134 -1.692 1.148 4.193 0.068 C5 #5 C2 #2 2.799 3.902 5.736 -1.834 1.967 4.193 0.068 C6 #6 C3 #3 2.791 4.011 5.879 -1.868 -1.749 4.193 0.068 C9 #7 C4 #4 3.562 0.042 0.374 -0.332 2.682 4.095 0.067 C9 #7 C5 #5 4.091 -0.067 0.068 -0.135 -4.679 4.095 0.067 N2 #10 C3 #3 3.767 -0.037 0.209 -0.246 7.871 4.115 0.069 N2 #10 C4 #4 4.304 -0.064 0.039 -0.103 6.918 4.115 0.069 N2 #10 C5 #5 3.763 -0.036 0.212 -0.248 -8.887 4.115 0.069 N1 #11 C1 #1 3.743 -0.030 0.227 -0.257 7.921 4.115 0.069 N1 #11 C5 #5 3.764 -0.036 0.211 -0.248 -8.884 4.115 0.069 N1 #11 C6 #6 4.256 -0.066 0.045 -0.111 -10.491 4.115 0.069 N7 #12 C1 #1 4.252 -0.063 0.037 -0.099 -4.702 4.055 0.068 N7 #12 C2 #2 3.774 -0.049 0.168 -0.217 4.474 4.055 0.068 N7 #12 C6 #6 3.744 -0.044 0.185 -0.228 4.509 4.055 0.068 N7 #12 C20 #8 3.663 -0.050 0.174 -0.224 -15.639 3.938 0.070 N7 #12 N1 #11 2.922 1.386 2.415 -1.029 -34.812 3.962 0.072 N8 #13 C3 #3 3.689 -0.039 0.192 -0.231 -4.358 4.015 0.066 N8 #13 C5 #5 2.792 2.524 3.910 -1.386 6.468 4.015 0.066 N8 #13 C6 #6 4.189 -0.062 0.038 -0.101 5.781 4.015 0.066 N8 #13 O21 #9 3.456 -0.061 0.146 -0.207 19.923 3.655 0.072 N8 #13 N1 #11 4.262 -0.058 0.024 -0.081 -34.363 3.917 0.071 O3 #14 C2 #2 2.741 2.538 3.911 -1.373 6.961 3.955 0.064 O3 #14 C3 #3 4.147 -0.059 0.035 -0.094 -5.473 3.955 0.064 O3 #14 C6 #6 3.579 -0.023 0.224 -0.247 5.352 3.955 0.064 O4 #15 C2 #2 3.583 -0.024 0.221 -0.245 5.348 3.955 0.064 O4 #15 C5 #5 4.140 -0.060 0.036 -0.095 6.182 3.955 0.064 O4 #15 C6 #6 2.741 2.531 3.903 -1.371 6.960 3.955 0.064 O2 #16 C1 #1 4.124 -0.060 0.038 -0.098 -5.502 3.955 0.064 O2 #16 C2 #2 2.744 2.506 3.869 -1.363 6.953 3.955 0.064 O2 #16 C4 #4 3.564 -0.018 0.236 -0.253 -3.583 3.955 0.064 O2 #16 N7 #12 4.084 -0.060 0.025 -0.085 19.130 3.767 0.072 O1 #17 C2 #2 3.535 -0.007 0.260 -0.267 5.419 3.955 0.064 O1 #17 C4 #4 2.812 1.915 3.080 -1.165 -4.525 3.955 0.064 O1 #17 C5 #5 4.203 -0.057 0.029 -0.086 6.090 3.955 0.064 O1 #17 C9 #7 4.385 -0.044 0.011 -0.055 -15.145 3.823 0.068 O1 #17 N7 #12 2.651 2.401 3.795 -1.394 29.275 3.767 0.072 O1 #17 N8 #13 3.885 -0.068 0.040 -0.108 21.588 3.709 0.073 C10 #18 C4 #4 4.234 -0.063 0.041 -0.104 0.473 4.075 0.067 C10 #18 O21 #9 2.864 0.800 1.558 -0.759 -2.971 3.747 0.067 C10 #18 N7 #12 2.816 1.818 2.993 -1.174 -2.428 3.914 0.070 C10 #18 O1 #17 4.090 -0.058 0.026 -0.085 -2.544 3.795 0.069 C22 #19 N7 #12 4.220 -0.059 0.026 -0.085 -2.173 3.914 0.070 C22 #19 N8 #13 2.880 1.183 2.117 -0.934 -2.551 3.867 0.069 C22 #19 C10 #18 3.863 -0.067 0.086 -0.154 0.237 3.938 0.068 H2 #20 C4 #4 3.450 -0.011 0.080 -0.091 1.067 3.793 0.025 H2 #20 C5 #5 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H2 #20 C6 #6 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H2 #20 N2 #10 2.703 0.539 0.938 -0.399 12.308 3.667 0.028 H2 #20 N1 #11 2.662 0.648 1.087 -0.439 12.492 3.667 0.028 H2 #20 O3 #14 2.443 0.812 1.361 -0.549 -10.388 3.368 0.034 H2 #20 O2 #16 2.469 0.718 1.232 -0.514 -10.284 3.368 0.034 H5 #21 C1 #1 3.396 -0.004 0.097 -0.101 1.442 3.793 0.025 H5 #21 C2 #2 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H5 #21 C3 #3 3.403 -0.005 0.095 -0.100 1.439 3.793 0.025 H5 #21 C9 #7 3.696 -0.027 0.022 -0.049 5.172 3.633 0.027 H5 #21 N7 #12 2.681 0.444 0.819 -0.375 -6.265 3.563 0.030 H5 #21 N8 #13 2.464 0.999 1.588 -0.589 -9.748 3.489 0.031 H6 #22 C2 #2 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H6 #22 C3 #3 3.880 -0.024 0.018 -0.042 1.686 3.793 0.025 H6 #22 C4 #4 3.427 -0.008 0.087 -0.095 1.074 3.793 0.025 H6 #22 N2 #10 2.717 0.506 0.893 -0.387 12.248 3.667 0.028 H6 #22 O4 #15 2.460 0.747 1.272 -0.525 -10.318 3.368 0.034 H6 #22 H5 #21 2.443 0.076 0.229 -0.153 2.248 2.970 0.022 H7 #23 C3 #3 2.626 0.330 0.666 -0.336 4.951 3.403 0.031 H7 #23 C5 #5 3.306 -0.030 0.045 -0.076 -4.453 3.403 0.031 H7 #23 C9 #7 2.536 0.364 0.724 -0.360 14.987 3.299 0.033 H7 #23 N1 #11 2.538 0.407 0.792 -0.385 46.552 3.321 0.034 H7 #23 O1 #17 1.877 0.278 0.513 -0.235 -35.845 2.494 0.019 H7 #23 C10 #18 2.563 0.282 0.607 -0.325 3.101 3.276 0.033 H101 #24 C20 #8 2.630 0.663 1.106 -0.443 0.000 3.633 0.027 H101 #24 O21 #9 2.602 0.248 0.573 -0.325 0.000 3.280 0.036 H101 #24 N7 #12 3.838 -0.025 0.011 -0.037 0.000 3.563 0.030 H101 #24 N8 #13 3.350 -0.029 0.052 -0.081 0.000 3.489 0.031 H102 #25 C4 #4 3.963 -0.023 0.014 -0.037 0.000 3.793 0.025 H102 #25 C20 #8 3.420 -0.023 0.059 -0.081 0.000 3.633 0.027 H102 #25 N7 #12 2.610 0.623 1.068 -0.445 0.000 3.563 0.030 H102 #25 N8 #13 2.749 0.239 0.531 -0.293 0.000 3.489 0.031 H102 #25 O1 #17 3.603 -0.030 0.014 -0.044 0.000 3.368 0.034 H102 #25 H7 #23 2.304 0.069 0.217 -0.147 0.000 2.792 0.021 H103 #26 C20 #8 3.108 0.035 0.187 -0.152 0.000 3.633 0.027 H103 #26 O21 #9 3.159 -0.034 0.058 -0.093 0.000 3.280 0.036 H103 #26 N7 #12 3.103 0.017 0.164 -0.146 0.000 3.563 0.030 H103 #26 N8 #13 2.966 0.048 0.227 -0.179 0.000 3.489 0.031 H103 #26 H7 #23 2.551 -0.011 0.065 -0.076 0.000 2.792 0.021 H221 #27 C9 #7 2.908 0.162 0.395 -0.233 0.000 3.633 0.027 H221 #27 O21 #9 3.058 -0.027 0.087 -0.114 0.000 3.280 0.036 H221 #27 N8 #13 2.796 0.179 0.441 -0.262 0.000 3.489 0.031 H222 #28 C9 #7 2.779 0.327 0.639 -0.312 0.000 3.633 0.027 H222 #28 O21 #9 3.147 -0.034 0.061 -0.095 0.000 3.280 0.036 H222 #28 N8 #13 2.952 0.056 0.241 -0.185 0.000 3.489 0.031 H223 #29 C9 #7 3.485 -0.025 0.047 -0.072 0.000 3.633 0.027 H223 #29 O21 #9 2.552 0.336 0.705 -0.368 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL 2-T-BUTYLTHIO-1-CHLORO-2-CYANO-1-CYCLOPROPANECARBOXY 981051408 New Structure Name/Conformational Index: CUNVEM RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL S1 #2 S O2 #3 OC=O O1 #4 O=CO N1 #5 NSP C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R C4 #9 CSP C5 #10 COO C6 #11 CR C7 #12 CR C8 #13 CR C9 #14 CR C10 #15 CR H61 #16 HC H62 #17 HC H63 #18 HC H81 #19 HC H82 #20 HC H83 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC H101 #25 HC H102 #26 HC H103 #27 HC H31 #28 HC H32 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 S1 #2 15 O2 #3 6 O1 #4 7 N1 #5 42 C1 #6 22 C2 #7 22 C3 #8 22 C4 #9 4 C5 #10 3 C6 #11 1 C7 #12 1 C8 #13 1 C9 #14 1 C10 #15 1 H61 #16 5 H62 #17 5 H63 #18 5 H81 #19 5 H82 #20 5 H83 #21 5 H91 #22 5 H92 #23 5 H93 #24 5 H101 #25 5 H102 #26 5 H103 #27 5 H31 #28 5 H32 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 S1 #2 0.000 O2 #3 0.000 O1 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H31 #28 0.000 H32 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.227 S1 #2 -0.371 O2 #3 -0.430 O1 #4 -0.570 N1 #5 -0.557 C1 #6 0.227 C2 #7 0.246 C3 #8 -0.200 C4 #9 0.452 C5 #10 0.720 C6 #11 0.280 C7 #12 0.230 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H31 #28 0.100 H32 #29 0.100 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 34.52854 Bond Stretching 3.10082 Angle Bending 5.93197 Out-of-Plane Bending 0.00147 Stretch-Bend -0.47694 Bond Torsion Rotatable Bonds 5.33681 Ring Bonds 4.84087 Total Torsion 10.17768 Nonbonded vdW Repulsion 48.73190 vdW Attraction -32.04821 Net vdW 16.68370 Electrostatic -0.89014 RMS gradient = 2.96E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #6 12 22 0 1.795 1.750 0.045 0.408 3.056 S1 #2 C2 #7 15 22 0 1.777 1.727 0.050 0.611 3.802 S1 #2 C7 #12 15 1 0 1.844 1.805 0.039 0.288 2.893 O2 #3 C5 #10 6 3 0 1.360 1.355 0.005 0.010 5.801 O2 #3 C6 #11 6 1 0 1.428 1.418 0.010 0.038 5.047 O1 #4 C5 #10 7 3 0 1.223 1.222 0.001 0.000 12.950 N1 #5 C4 #9 42 4 0 1.160 1.160 0.000 0.000 16.582 C1 #6 C2 #7 22 22 0 1.537 1.499 0.038 0.374 3.969 C1 #6 C3 #8 22 22 0 1.513 1.499 0.014 0.056 3.969 C1 #6 C5 #10 22 3 0 1.493 1.465 0.028 0.252 4.593 C2 #7 C3 #8 22 22 0 1.524 1.499 0.025 0.170 3.969 C2 #7 C4 #9 22 4 0 1.450 1.426 0.024 0.213 5.400 C3 #8 H31 #28 22 5 0 1.085 1.082 0.003 0.004 5.191 C3 #8 H32 #29 22 5 0 1.086 1.082 0.004 0.007 5.191 C6 #11 H61 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #11 H62 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #11 H63 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #12 C8 #13 1 1 0 1.534 1.508 0.026 0.196 4.258 C7 #12 C9 #14 1 1 0 1.532 1.508 0.024 0.162 4.258 C7 #12 C10 #15 1 1 0 1.539 1.508 0.031 0.281 4.258 C8 #13 H81 #19 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #13 H82 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #13 H83 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #14 H91 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #14 H92 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #14 H93 #24 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #15 H101 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #15 H102 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #15 H103 #27 1 5 0 1.097 1.093 0.004 0.005 4.766 TOTAL BOND STRAIN ENERGY = 3.1008 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #2 C7 22 15 1 0 107.070 99.768 7.302 1.406 1.268 C5 O2 #3 C6 3 6 1 0 113.868 108.055 5.813 0.656 0.923 CL1 C1 #6 C2 12 22 22 0 120.458 117.971 2.487 0.123 0.925 CL1 C1 #6 C3 12 22 22 0 113.972 117.971 -3.999 0.333 0.925 CL1 C1 #6 C5 12 22 3 0 114.234 118.047 -3.813 0.304 0.930 C2 C1 #6 C3 22 22 22 3 59.954 60.000 -0.046 0.000 0.171 C2 C1 #6 C5 22 22 3 0 118.667 119.252 -0.585 0.006 0.861 C3 C1 #6 C5 22 22 3 0 118.693 119.252 -0.559 0.006 0.861 S1 C2 #7 C1 15 22 22 0 121.569 120.404 1.165 0.027 0.918 S1 C2 #7 C3 15 22 22 0 114.746 120.404 -5.658 0.670 0.918 S1 C2 #7 C4 15 22 4 0 116.270 120.455 -4.185 0.368 0.931 C1 C2 #7 C3 22 22 22 3 59.262 60.000 -0.738 0.002 0.171 C1 C2 #7 C4 22 22 4 0 117.432 118.890 -1.458 0.041 0.877 C3 C2 #7 C4 22 22 4 0 114.332 118.890 -4.558 0.412 0.877 C1 C3 #8 C2 22 22 22 3 60.784 60.000 0.784 0.002 0.171 C1 C3 #8 H31 22 22 5 0 118.425 117.875 0.550 0.004 0.583 C1 C3 #8 H32 22 22 5 0 117.921 117.875 0.046 0.000 0.583 C2 C3 #8 H31 22 22 5 0 119.257 117.875 1.382 0.024 0.583 C2 C3 #8 H32 22 22 5 0 119.094 117.875 1.219 0.019 0.583 H31 C3 #8 H32 5 22 5 0 112.378 114.938 -2.560 0.035 0.242 N1 C4 #9 C2 42 4 22 0 178.132 180.000 -1.868 0.036 0.472 O2 C5 #10 O1 6 3 7 0 126.110 124.425 1.685 0.071 1.155 O2 C5 #10 C1 6 3 22 0 111.589 110.826 0.763 0.016 1.276 O1 C5 #10 C1 7 3 22 0 122.299 121.851 0.448 0.005 1.093 O2 C6 #11 H61 6 1 5 0 108.033 108.577 -0.544 0.005 0.781 O2 C6 #11 H62 6 1 5 0 110.473 108.577 1.896 0.061 0.781 O2 C6 #11 H63 6 1 5 0 110.480 108.577 1.903 0.061 0.781 H61 C6 #11 H62 5 1 5 0 108.495 108.836 -0.341 0.001 0.516 H61 C6 #11 H63 5 1 5 0 108.468 108.836 -0.368 0.002 0.516 H62 C6 #11 H63 5 1 5 0 110.805 108.836 1.969 0.043 0.516 S1 C7 #12 C8 15 1 1 0 109.669 107.397 2.272 0.083 0.743 S1 C7 #12 C9 15 1 1 0 113.328 107.397 5.931 0.549 0.743 S1 C7 #12 C10 15 1 1 0 105.921 107.397 -1.476 0.036 0.743 C8 C7 #12 C9 1 1 1 0 110.428 109.608 0.820 0.012 0.851 C8 C7 #12 C10 1 1 1 0 108.645 109.608 -0.963 0.017 0.851 C9 C7 #12 C10 1 1 1 0 108.656 109.608 -0.952 0.017 0.851 C7 C8 #13 H81 1 1 5 0 111.844 110.549 1.295 0.023 0.636 C7 C8 #13 H82 1 1 5 0 110.595 110.549 0.046 0.000 0.636 C7 C8 #13 H83 1 1 5 0 112.334 110.549 1.785 0.044 0.636 H81 C8 #13 H82 5 1 5 0 107.036 108.836 -1.800 0.037 0.516 H81 C8 #13 H83 5 1 5 0 108.090 108.836 -0.746 0.006 0.516 H82 C8 #13 H83 5 1 5 0 106.660 108.836 -2.176 0.054 0.516 C7 C9 #14 H91 1 1 5 0 111.903 110.549 1.354 0.025 0.636 C7 C9 #14 H92 1 1 5 0 112.251 110.549 1.702 0.040 0.636 C7 C9 #14 H93 1 1 5 0 110.504 110.549 -0.045 0.000 0.636 H91 C9 #14 H92 5 1 5 0 108.671 108.836 -0.165 0.000 0.516 H91 C9 #14 H93 5 1 5 0 106.817 108.836 -2.019 0.047 0.516 H92 C9 #14 H93 5 1 5 0 106.402 108.836 -2.434 0.068 0.516 C7 C10 #15 H101 1 1 5 0 111.722 110.549 1.173 0.019 0.636 C7 C10 #15 H102 1 1 5 0 110.784 110.549 0.235 0.001 0.636 C7 C10 #15 H103 1 1 5 0 111.958 110.549 1.409 0.027 0.636 H101 C10 #15 H102 5 1 5 0 107.052 108.836 -1.784 0.036 0.516 H101 C10 #15 H103 5 1 5 0 108.117 108.836 -0.719 0.006 0.516 H102 C10 #15 H103 5 1 5 0 106.958 108.836 -1.878 0.040 0.516 TOTAL ANGLE STRAIN ENERGY = 5.9320 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #2 C7 22 15 1 0 107.070 7.302 0.050 0.273 0.300 C7 S1 #2 C2 1 15 22 0 107.070 7.302 0.039 0.213 0.300 C5 O2 #3 C6 3 6 1 0 113.868 5.813 0.005 0.018 0.252 C6 O2 #3 C5 1 6 3 0 113.868 5.813 0.010 -0.023 -0.153 CL1 C1 #6 C2 12 22 22 0 120.458 2.487 0.045 0.141 0.500 C2 C1 #6 CL1 22 22 12 0 120.458 2.487 0.038 0.070 0.300 CL1 C1 #6 C3 12 22 22 0 113.972 -3.999 0.045 -0.226 0.500 C3 C1 #6 CL1 22 22 12 0 113.972 -3.999 0.014 -0.043 0.300 CL1 C1 #6 C5 12 22 3 0 114.234 -3.813 0.045 -0.216 0.500 C5 C1 #6 CL1 3 22 12 0 114.234 -3.813 0.028 -0.082 0.300 C2 C1 #6 C5 22 22 3 0 118.667 -0.585 0.038 -0.017 0.300 C5 C1 #6 C2 3 22 22 0 118.667 -0.585 0.028 -0.013 0.300 C3 C1 #6 C5 22 22 3 0 118.693 -0.559 0.014 -0.006 0.300 C5 C1 #6 C3 3 22 22 0 118.693 -0.559 0.028 -0.012 0.300 S1 C2 #7 C1 15 22 22 0 121.569 1.165 0.050 0.073 0.500 C1 C2 #7 S1 22 22 15 0 121.569 1.165 0.038 0.033 0.300 S1 C2 #7 C3 15 22 22 0 114.746 -5.658 0.050 -0.353 0.500 C3 C2 #7 S1 22 22 15 0 114.746 -5.658 0.025 -0.107 0.300 S1 C2 #7 C4 15 22 4 0 116.270 -4.185 0.050 -0.261 0.500 C4 C2 #7 S1 4 22 15 0 116.270 -4.185 0.024 -0.076 0.300 C1 C2 #7 C4 22 22 4 0 117.432 -1.458 0.038 -0.041 0.300 C4 C2 #7 C1 4 22 22 0 117.432 -1.458 0.024 -0.026 0.300 C3 C2 #7 C4 22 22 4 0 114.332 -4.558 0.025 -0.086 0.300 C4 C2 #7 C3 4 22 22 0 114.332 -4.558 0.024 -0.082 0.300 C1 C3 #8 H31 22 22 5 0 118.425 0.550 0.014 0.002 0.108 H31 C3 #8 C1 5 22 22 0 118.425 0.550 0.003 0.001 0.181 C1 C3 #8 H32 22 22 5 0 117.921 0.046 0.014 0.000 0.108 H32 C3 #8 C1 5 22 22 0 117.921 0.046 0.004 0.000 0.181 C2 C3 #8 H31 22 22 5 0 119.257 1.382 0.025 0.009 0.108 H31 C3 #8 C2 5 22 22 0 119.257 1.382 0.003 0.002 0.181 C2 C3 #8 H32 22 22 5 0 119.094 1.219 0.025 0.008 0.108 H32 C3 #8 C2 5 22 22 0 119.094 1.219 0.004 0.002 0.181 H31 C3 #8 H32 5 22 5 0 112.378 -2.560 0.003 -0.005 0.254 H32 C3 #8 H31 5 22 5 0 112.378 -2.560 0.004 -0.007 0.254 O2 C5 #10 O1 6 3 7 0 126.110 1.685 0.005 0.010 0.494 O1 C5 #10 O2 7 3 6 0 126.110 1.685 0.001 0.002 0.578 O2 C5 #10 C1 6 3 22 0 111.589 0.763 0.005 0.003 0.300 C1 C5 #10 O2 22 3 6 0 111.589 0.763 0.028 0.016 0.300 O1 C5 #10 C1 7 3 22 0 122.299 0.448 0.001 0.000 0.300 C1 C5 #10 O1 22 3 7 0 122.299 0.448 0.028 0.010 0.300 O2 C6 #11 H61 6 1 5 0 108.033 -0.544 0.010 -0.006 0.436 H61 C6 #11 O2 5 1 6 0 108.033 -0.544 0.000 0.000 0.013 O2 C6 #11 H62 6 1 5 0 110.473 1.896 0.010 0.021 0.436 H62 C6 #11 O2 5 1 6 0 110.473 1.896 0.001 0.000 0.013 O2 C6 #11 H63 6 1 5 0 110.480 1.903 0.010 0.021 0.436 H63 C6 #11 O2 5 1 6 0 110.480 1.903 0.002 0.000 0.013 H61 C6 #11 H62 5 1 5 0 108.495 -0.341 0.000 0.000 0.115 H62 C6 #11 H61 5 1 5 0 108.495 -0.341 0.001 0.000 0.115 H61 C6 #11 H63 5 1 5 0 108.468 -0.368 0.000 0.000 0.115 H63 C6 #11 H61 5 1 5 0 108.468 -0.368 0.002 0.000 0.115 H62 C6 #11 H63 5 1 5 0 110.805 1.969 0.001 0.001 0.115 H63 C6 #11 H62 5 1 5 0 110.805 1.969 0.002 0.001 0.115 S1 C7 #12 C8 15 1 1 0 109.669 2.272 0.039 0.048 0.217 C8 C7 #12 S1 1 1 15 0 109.669 2.272 0.026 0.021 0.139 S1 C7 #12 C9 15 1 1 0 113.328 5.931 0.039 0.125 0.217 C9 C7 #12 S1 1 1 15 0 113.328 5.931 0.024 0.049 0.139 S1 C7 #12 C10 15 1 1 0 105.921 -1.476 0.039 -0.031 0.217 C10 C7 #12 S1 1 1 15 0 105.921 -1.476 0.031 -0.016 0.139 C8 C7 #12 C9 1 1 1 0 110.428 0.820 0.026 0.011 0.206 C9 C7 #12 C8 1 1 1 0 110.428 0.820 0.024 0.010 0.206 C8 C7 #12 C10 1 1 1 0 108.645 -0.963 0.026 -0.013 0.206 C10 C7 #12 C8 1 1 1 0 108.645 -0.963 0.031 -0.016 0.206 C9 C7 #12 C10 1 1 1 0 108.656 -0.952 0.024 -0.012 0.206 C10 C7 #12 C9 1 1 1 0 108.656 -0.952 0.031 -0.015 0.206 C7 C8 #13 H81 1 1 5 0 111.844 1.295 0.026 0.019 0.227 H81 C8 #13 C7 5 1 1 0 111.844 1.295 0.003 0.001 0.070 C7 C8 #13 H82 1 1 5 0 110.595 0.046 0.026 0.001 0.227 H82 C8 #13 C7 5 1 1 0 110.595 0.046 0.004 0.000 0.070 C7 C8 #13 H83 1 1 5 0 112.334 1.785 0.026 0.026 0.227 H83 C8 #13 C7 5 1 1 0 112.334 1.785 0.000 0.000 0.070 H81 C8 #13 H82 5 1 5 0 107.036 -1.800 0.003 -0.002 0.115 H82 C8 #13 H81 5 1 5 0 107.036 -1.800 0.004 -0.002 0.115 H81 C8 #13 H83 5 1 5 0 108.090 -0.746 0.003 -0.001 0.115 H83 C8 #13 H81 5 1 5 0 108.090 -0.746 0.000 0.000 0.115 H82 C8 #13 H83 5 1 5 0 106.660 -2.176 0.004 -0.002 0.115 H83 C8 #13 H82 5 1 5 0 106.660 -2.176 0.000 0.000 0.115 C7 C9 #14 H91 1 1 5 0 111.903 1.354 0.024 0.018 0.227 H91 C9 #14 C7 5 1 1 0 111.903 1.354 0.001 0.000 0.070 C7 C9 #14 H92 1 1 5 0 112.251 1.702 0.024 0.023 0.227 H92 C9 #14 C7 5 1 1 0 112.251 1.702 0.000 0.000 0.070 C7 C9 #14 H93 1 1 5 0 110.504 -0.045 0.024 -0.001 0.227 H93 C9 #14 C7 5 1 1 0 110.504 -0.045 0.004 0.000 0.070 H91 C9 #14 H92 5 1 5 0 108.671 -0.165 0.001 0.000 0.115 H92 C9 #14 H91 5 1 5 0 108.671 -0.165 0.000 0.000 0.115 H91 C9 #14 H93 5 1 5 0 106.817 -2.019 0.001 -0.001 0.115 H93 C9 #14 H91 5 1 5 0 106.817 -2.019 0.004 -0.002 0.115 H92 C9 #14 H93 5 1 5 0 106.402 -2.434 0.000 0.000 0.115 H93 C9 #14 H92 5 1 5 0 106.402 -2.434 0.004 -0.003 0.115 C7 C10 #15 H101 1 1 5 0 111.722 1.173 0.031 0.021 0.227 H101 C10 #15 C7 5 1 1 0 111.722 1.173 0.004 0.001 0.070 C7 C10 #15 H102 1 1 5 0 110.784 0.235 0.031 0.004 0.227 H102 C10 #15 C7 5 1 1 0 110.784 0.235 0.004 0.000 0.070 C7 C10 #15 H103 1 1 5 0 111.958 1.409 0.031 0.025 0.227 H103 C10 #15 C7 5 1 1 0 111.958 1.409 0.004 0.001 0.070 H101 C10 #15 H102 5 1 5 0 107.052 -1.784 0.004 -0.002 0.115 H102 C10 #15 H101 5 1 5 0 107.052 -1.784 0.004 -0.002 0.115 H101 C10 #15 H103 5 1 5 0 108.117 -0.719 0.004 -0.001 0.115 H103 C10 #15 H101 5 1 5 0 108.117 -0.719 0.004 -0.001 0.115 H102 C10 #15 H103 5 1 5 0 106.958 -1.878 0.004 -0.002 0.115 H103 C10 #15 H102 5 1 5 0 106.958 -1.878 0.004 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4769 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 C5 O1 C1 #6 6 3 7 22 -0.439 0.001 0.130 O2 C5 C1 O1 #4 6 3 22 7 0.382 0.000 0.130 O1 C5 C1 O2 #3 7 3 22 6 -0.420 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0015 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #6 C2 #7 S1 12 22 22 15 0 -0.108 0.236 0.000 0.000 0.236 CL1 C1 #6 C2 #7 C3 12 22 22 22 0 101.792 0.186 0.000 0.000 0.236 CL1 C1 #6 C2 #7 C4 12 22 22 4 0 -154.826 0.088 0.000 0.000 0.236 CL1 C1 #6 C3 #8 C2 12 22 22 22 0 -112.562 0.227 0.000 0.000 0.236 CL1 C1 #6 C3 #8 H31 12 22 22 5 0 -3.050 0.234 0.000 0.000 0.236 CL1 C1 #6 C3 #8 H32 12 22 22 5 0 137.918 0.188 0.000 0.000 0.236 CL1 C1 #6 C5 #10 O2 12 22 3 6 0 78.965 0.000 0.000 0.000 0.000 CL1 C1 #6 C5 #10 O1 12 22 3 7 0 -101.486 0.697 0.000 0.400 0.400 S1 C2 #7 C1 #6 C3 15 22 22 22 0 -101.900 0.187 0.000 0.000 0.236 S1 C2 #7 C1 #6 C5 15 22 22 3 0 149.685 0.120 0.000 0.000 0.236 S1 C2 #7 C3 #8 C1 15 22 22 22 0 113.365 0.229 0.000 0.000 0.236 S1 C2 #7 C3 #8 H31 15 22 22 5 0 5.194 0.232 0.000 0.000 0.236 S1 C2 #7 C3 #8 H32 15 22 22 5 0 -139.010 0.182 0.000 0.000 0.236 S1 C7 #12 C8 #13 H81 15 1 1 5 0 -54.531 0.483 1.142 -0.644 0.367 S1 C7 #12 C8 #13 H82 15 1 1 5 0 -173.728 0.006 1.142 -0.644 0.367 S1 C7 #12 C8 #13 H83 15 1 1 5 0 67.228 0.257 1.142 -0.644 0.367 S1 C7 #12 C9 #14 H91 15 1 1 5 0 56.634 0.439 1.142 -0.644 0.367 S1 C7 #12 C9 #14 H92 15 1 1 5 0 -65.865 0.277 1.142 -0.644 0.367 S1 C7 #12 C9 #14 H93 15 1 1 5 0 175.533 0.003 1.142 -0.644 0.367 S1 C7 #12 C10 #15 H101 15 1 1 5 0 -61.933 0.339 1.142 -0.644 0.367 S1 C7 #12 C10 #15 H102 15 1 1 5 0 178.803 0.000 1.142 -0.644 0.367 S1 C7 #12 C10 #15 H103 15 1 1 5 0 59.502 0.383 1.142 -0.644 0.367 O2 C5 #10 C1 #6 C2 6 3 22 22 0 -72.636 0.000 0.000 0.000 0.000 O2 C5 #10 C1 #6 C3 6 3 22 22 0 -142.071 0.000 0.000 0.000 0.000 O1 C5 #10 O2 #3 C6 7 3 6 1 0 -0.682 -0.252 0.682 7.184 -0.935 O1 C5 #10 C1 #6 C2 7 3 22 22 0 106.912 0.721 0.000 0.400 0.400 O1 C5 #10 C1 #6 C3 7 3 22 22 0 37.478 0.272 0.000 0.400 0.400 C1 C2 #7 S1 #2 C7 22 22 15 1 0 -93.448 0.198 0.000 0.000 0.336 C1 C2 #7 C3 #8 H31 22 22 22 5 0 -108.171 0.214 0.000 0.000 0.236 C1 C2 #7 C3 #8 H32 22 22 22 5 0 107.625 0.212 0.000 0.000 0.236 C1 C3 #8 C2 #7 C4 22 22 22 4 0 -108.624 0.216 0.000 0.000 0.236 C1 C5 #10 O2 #3 C6 22 3 6 1 0 178.845 0.002 0.000 5.500 0.000 C2 S1 #2 C7 #12 C8 22 15 1 1 0 -86.571 0.164 0.000 0.000 0.400 C2 S1 #2 C7 #12 C9 22 15 1 1 0 37.332 0.125 0.000 0.000 0.400 C2 S1 #2 C7 #12 C10 22 15 1 1 0 156.362 0.135 0.000 0.000 0.400 C2 C1 #6 C3 #8 H31 22 22 22 5 0 109.513 0.219 0.000 0.000 0.236 C2 C1 #6 C3 #8 H32 22 22 22 5 0 -109.520 0.219 0.000 0.000 0.236 C2 C3 #8 C1 #6 C5 22 22 22 3 0 108.372 0.215 0.000 0.000 0.236 C3 C1 #6 C2 #7 C4 22 22 22 4 0 103.381 0.194 0.000 0.000 0.236 C3 C2 #7 S1 #2 C7 22 22 15 1 0 -161.280 0.074 0.000 0.000 0.336 C3 C2 #7 C1 #6 C5 22 22 22 3 0 -108.414 0.215 0.000 0.000 0.236 C4 C2 #7 S1 #2 C7 4 22 15 1 0 61.546 0.001 0.000 0.000 0.336 C4 C2 #7 C1 #6 C5 4 22 22 3 0 -5.033 0.232 0.000 0.000 0.236 C4 C2 #7 C3 #8 H31 4 22 22 5 0 143.205 0.159 0.000 0.000 0.236 C4 C2 #7 C3 #8 H32 4 22 22 5 0 -0.999 0.236 0.000 0.000 0.236 C5 O2 #3 C6 #11 H61 3 6 1 5 0 -179.607 0.000 0.572 0.000 -0.304 C5 O2 #3 C6 #11 H62 3 6 1 5 0 61.862 0.420 0.572 0.000 -0.304 C5 O2 #3 C6 #11 H63 3 6 1 5 0 -61.105 0.424 0.572 0.000 -0.304 C5 C1 #6 C3 #8 H31 3 22 22 5 0 -142.115 0.165 0.000 0.000 0.236 C5 C1 #6 C3 #8 H32 3 22 22 5 0 -1.148 0.236 0.000 0.000 0.236 C8 C7 #12 C9 #14 H91 1 1 1 5 0 -179.877 0.000 0.639 -0.630 0.264 C8 C7 #12 C9 #14 H92 1 1 1 5 0 57.623 0.042 0.639 -0.630 0.264 C8 C7 #12 C9 #14 H93 1 1 1 5 0 -60.979 -0.007 0.639 -0.630 0.264 C8 C7 #12 C10 #15 H101 1 1 1 5 0 -179.685 0.000 0.639 -0.630 0.264 C8 C7 #12 C10 #15 H102 1 1 1 5 0 61.051 -0.008 0.639 -0.630 0.264 C8 C7 #12 C10 #15 H103 1 1 1 5 0 -58.250 0.033 0.639 -0.630 0.264 C9 C7 #12 C8 #13 H81 1 1 1 5 0 179.886 0.000 0.639 -0.630 0.264 C9 C7 #12 C8 #13 H82 1 1 1 5 0 60.689 -0.003 0.639 -0.630 0.264 C9 C7 #12 C8 #13 H83 1 1 1 5 0 -58.356 0.031 0.639 -0.630 0.264 C9 C7 #12 C10 #15 H101 1 1 1 5 0 60.136 0.005 0.639 -0.630 0.264 C9 C7 #12 C10 #15 H102 1 1 1 5 0 -59.128 0.019 0.639 -0.630 0.264 C9 C7 #12 C10 #15 H103 1 1 1 5 0 -178.429 0.000 0.639 -0.630 0.264 C10 C7 #12 C8 #13 H81 1 1 1 5 0 60.813 -0.005 0.639 -0.630 0.264 C10 C7 #12 C8 #13 H82 1 1 1 5 0 -58.384 0.031 0.639 -0.630 0.264 C10 C7 #12 C8 #13 H83 1 1 1 5 0 -177.429 0.000 0.639 -0.630 0.264 C10 C7 #12 C9 #14 H91 1 1 1 5 0 -60.811 -0.005 0.639 -0.630 0.264 C10 C7 #12 C9 #14 H92 1 1 1 5 0 176.690 0.000 0.639 -0.630 0.264 C10 C7 #12 C9 #14 H93 1 1 1 5 0 58.088 0.035 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 10.1777 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 21.130 16.684 48.732 -32.048 -0.890 5.337 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S1 #2 CL1 #1 3.377 1.709 4.041 -2.332 6.129 4.240 0.266 O2 #3 CL1 #1 3.308 0.167 0.894 -0.727 7.249 3.866 0.132 O2 #3 S1 #2 4.498 -0.088 0.030 -0.118 11.647 4.057 0.117 O1 #4 CL1 #1 3.569 -0.090 0.328 -0.418 8.917 3.845 0.128 N1 #5 S1 #2 3.767 -0.046 0.453 -0.499 13.488 4.162 0.130 N1 #5 O2 #3 3.640 -0.069 0.101 -0.170 21.558 3.742 0.071 N1 #5 O1 #4 4.116 -0.053 0.019 -0.072 25.309 3.717 0.070 C1 #6 N1 #5 3.573 -0.028 0.235 -0.263 -8.705 3.938 0.070 C2 #7 O2 #3 3.140 0.214 0.677 -0.463 -8.260 3.799 0.067 C2 #7 O1 #4 3.466 -0.037 0.192 -0.230 -9.933 3.776 0.066 C3 #8 O2 #3 3.662 -0.064 0.107 -0.171 5.770 3.799 0.067 C3 #8 O1 #4 2.985 0.477 1.081 -0.604 9.356 3.776 0.066 C3 #8 N1 #5 3.516 -0.006 0.285 -0.292 7.781 3.938 0.070 C4 #9 CL1 #1 4.166 -0.136 0.119 -0.255 -6.071 4.122 0.137 C4 #9 O2 #3 3.189 0.264 0.741 -0.477 -19.930 3.909 0.064 C4 #9 O1 #4 3.635 -0.047 0.145 -0.192 -23.222 3.889 0.062 C5 #10 S1 #2 4.191 -0.130 0.132 -0.262 -15.686 4.198 0.129 C5 #10 N1 #5 3.575 -0.028 0.234 -0.262 -36.745 3.938 0.070 C5 #10 C4 #9 2.923 1.798 2.945 -1.147 27.266 4.073 0.067 C6 #11 CL1 #1 4.579 -0.090 0.025 -0.115 -4.566 4.017 0.136 C6 #11 O1 #4 2.678 1.870 3.038 -1.167 -14.573 3.747 0.067 C6 #11 N1 #5 4.328 -0.053 0.019 -0.072 -11.832 3.914 0.070 C6 #11 C1 #6 3.667 -0.046 0.179 -0.224 4.264 3.961 0.068 C6 #11 C2 #7 4.441 -0.049 0.015 -0.064 5.093 3.961 0.068 C6 #11 C4 #9 4.201 -0.064 0.042 -0.106 9.888 4.053 0.067 C7 #12 CL1 #1 4.160 -0.130 0.086 -0.216 -4.123 4.017 0.136 C7 #12 N1 #5 4.105 -0.064 0.038 -0.102 -10.241 3.914 0.070 C7 #12 C1 #6 3.853 -0.066 0.096 -0.162 3.336 3.961 0.068 C7 #12 C3 #8 4.287 -0.056 0.024 -0.081 -2.642 3.961 0.068 C7 #12 C4 #9 3.372 0.182 0.624 -0.442 7.567 4.053 0.067 C8 #13 N1 #5 3.805 -0.068 0.100 -0.168 0.000 3.914 0.070 C8 #13 C2 #7 3.603 -0.030 0.222 -0.251 0.000 3.961 0.068 C8 #13 C4 #9 3.467 0.084 0.453 -0.369 0.000 4.053 0.067 C9 #14 CL1 #1 3.766 -0.108 0.306 -0.414 0.000 4.017 0.136 C9 #14 O2 #3 3.580 -0.060 0.131 -0.191 0.000 3.771 0.068 C9 #14 N1 #5 4.194 -0.060 0.029 -0.089 0.000 3.914 0.070 C9 #14 C1 #6 3.570 -0.019 0.248 -0.267 0.000 3.961 0.068 C9 #14 C2 #7 3.146 0.456 1.061 -0.605 0.000 3.961 0.068 C9 #14 C3 #8 4.503 -0.046 0.013 -0.058 0.000 3.961 0.068 C9 #14 C4 #9 3.531 0.038 0.366 -0.328 0.000 4.053 0.067 C9 #14 C5 #10 4.169 -0.062 0.035 -0.097 0.000 3.961 0.068 C10 #15 CL1 #1 4.769 -0.074 0.014 -0.088 0.000 4.017 0.136 C10 #15 C2 #7 4.177 -0.062 0.034 -0.096 0.000 3.961 0.068 H61 #16 C5 #10 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027 H62 #17 O1 #4 2.677 0.149 0.420 -0.271 0.000 3.280 0.036 H62 #17 C5 #10 2.640 0.634 1.066 -0.432 0.000 3.633 0.027 H63 #18 O1 #4 2.675 0.152 0.424 -0.272 0.000 3.280 0.036 H63 #18 C5 #10 2.635 0.650 1.088 -0.438 0.000 3.633 0.027 H81 #19 S1 #2 2.927 0.758 1.357 -0.599 0.000 3.929 0.044 H81 #19 C4 #9 3.917 -0.024 0.015 -0.039 0.000 3.763 0.025 H81 #19 C9 #14 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028 H81 #19 C10 #15 2.764 0.316 0.627 -0.311 0.000 3.599 0.028 H82 #20 S1 #2 3.750 -0.040 0.080 -0.121 0.000 3.929 0.044 H82 #20 C9 #14 2.774 0.300 0.604 -0.304 0.000 3.599 0.028 H82 #20 C10 #15 2.726 0.384 0.724 -0.340 0.000 3.599 0.028 H83 #21 S1 #2 3.047 0.436 0.899 -0.463 0.000 3.929 0.044 H83 #21 N1 #5 2.866 0.161 0.405 -0.244 0.000 3.563 0.030 H83 #21 C2 #7 3.332 -0.015 0.081 -0.097 0.000 3.633 0.027 H83 #21 C4 #9 2.781 0.473 0.828 -0.355 0.000 3.763 0.025 H83 #21 C9 #14 2.780 0.290 0.589 -0.299 0.000 3.599 0.028 H83 #21 C10 #15 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H91 #22 CL1 #1 3.001 0.260 0.679 -0.419 0.000 3.713 0.053 H91 #22 S1 #2 3.022 0.490 0.977 -0.487 0.000 3.929 0.044 H91 #22 O2 #3 3.451 -0.033 0.022 -0.055 0.000 3.325 0.035 H91 #22 C1 #6 3.287 -0.010 0.096 -0.105 0.000 3.633 0.027 H91 #22 C2 #7 3.289 -0.010 0.095 -0.105 0.000 3.633 0.027 H91 #22 C4 #9 4.014 -0.022 0.011 -0.033 0.000 3.763 0.025 H91 #22 C8 #13 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028 H91 #22 C10 #15 2.762 0.319 0.631 -0.312 0.000 3.599 0.028 H92 #23 CL1 #1 3.834 -0.050 0.035 -0.085 0.000 3.713 0.053 H92 #23 S1 #2 3.106 0.323 0.732 -0.409 0.000 3.929 0.044 H92 #23 O2 #3 2.753 0.107 0.348 -0.241 0.000 3.325 0.035 H92 #23 N1 #5 3.380 -0.026 0.058 -0.084 0.000 3.563 0.030 H92 #23 C1 #6 3.202 0.006 0.131 -0.125 0.000 3.633 0.027 H92 #23 C2 #7 2.822 0.262 0.544 -0.282 0.000 3.633 0.027 H92 #23 C4 #9 2.865 0.318 0.611 -0.293 0.000 3.763 0.025 H92 #23 C5 #10 3.480 -0.025 0.047 -0.073 0.000 3.633 0.027 H92 #23 C6 #11 3.834 -0.025 0.012 -0.037 0.000 3.599 0.028 H92 #23 C8 #13 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H92 #23 C10 #15 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H92 #23 H82 #20 3.117 -0.020 0.012 -0.031 0.000 2.970 0.022 H92 #23 H83 #21 2.587 0.013 0.119 -0.106 0.000 2.970 0.022 H93 #24 S1 #2 3.793 -0.042 0.070 -0.112 0.000 3.929 0.044 H93 #24 C8 #13 2.774 0.299 0.603 -0.303 0.000 3.599 0.028 H93 #24 C10 #15 2.720 0.395 0.740 -0.344 0.000 3.599 0.028 H93 #24 H82 #20 2.579 0.015 0.123 -0.108 0.000 2.970 0.022 H93 #24 H83 #21 3.129 -0.020 0.011 -0.031 0.000 2.970 0.022 H101 #25 S1 #2 2.913 0.803 1.419 -0.617 0.000 3.929 0.044 H101 #25 C8 #13 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H101 #25 C9 #14 2.757 0.328 0.643 -0.316 0.000 3.599 0.028 H101 #25 H91 #22 2.571 0.017 0.127 -0.110 0.000 2.970 0.022 H101 #25 H93 #24 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H102 #26 S1 #2 3.709 -0.037 0.092 -0.130 0.000 3.929 0.044 H102 #26 C8 #13 2.752 0.337 0.656 -0.320 0.000 3.599 0.028 H102 #26 C9 #14 2.735 0.367 0.700 -0.333 0.000 3.599 0.028 H102 #26 H81 #19 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022 H102 #26 H82 #20 2.523 0.034 0.159 -0.125 0.000 2.970 0.022 H102 #26 H91 #22 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022 H102 #26 H93 #24 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H103 #27 S1 #2 2.894 0.873 1.517 -0.644 0.000 3.929 0.044 H103 #27 C8 #13 2.747 0.345 0.669 -0.324 0.000 3.599 0.028 H103 #27 C9 #14 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H103 #27 H81 #19 2.560 0.021 0.134 -0.114 0.000 2.970 0.022 H103 #27 H82 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H31 #28 CL1 #1 2.844 0.615 1.206 -0.592 -1.956 3.713 0.053 H31 #28 S1 #2 2.879 0.933 1.599 -0.666 -3.155 3.929 0.044 H31 #28 C4 #9 3.417 -0.010 0.084 -0.094 3.248 3.763 0.025 H31 #28 C5 #10 3.485 -0.025 0.047 -0.072 5.073 3.633 0.027 H32 #29 CL1 #1 3.677 -0.052 0.060 -0.112 -1.519 3.713 0.053 H32 #29 S1 #2 3.692 -0.036 0.097 -0.134 -2.469 3.929 0.044 H32 #29 O1 #4 2.748 0.084 0.313 -0.229 -6.766 3.280 0.036 H32 #29 N1 #5 3.427 -0.028 0.049 -0.077 -5.320 3.563 0.030 H32 #29 C4 #9 2.676 0.746 1.200 -0.454 4.131 3.763 0.025 H32 #29 C5 #10 2.761 0.358 0.683 -0.325 6.379 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ENDO-3-ETHYL-EXO-5,6-EPOXY-2-THIABICYCLO(2.2.1)HEPTANE-2,2- 981051408 New Structure Name/Conformational Index: CURZIY RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 3-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 O1 #2 OR O2 #3 O2S O3 #4 O2S C1 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR3R C6 #9 CR3R C7 #10 CR C9 #11 CR C8 #12 CR H1 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H71 #18 HC H72 #19 HC H91 #20 HC H912 #21 HC H93 #22 HC H81 #23 HC H82 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 6 O2 #3 32 O3 #4 32 C1 #5 1 C3 #6 1 C4 #7 1 C5 #8 22 C6 #9 22 C7 #10 1 C9 #11 1 C8 #12 1 H1 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H71 #18 5 H72 #19 5 H91 #20 5 H912 #21 5 H93 #22 5 H81 #23 5 H82 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 C1 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C9 #11 0.000 C8 #12 0.000 H1 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000 H912 #21 0.000 H93 #22 0.000 H81 #23 0.000 H82 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.090 O1 #2 -0.296 O2 #3 -0.650 O3 #4 -0.650 C1 #5 0.200 C3 #6 0.105 C4 #7 0.095 C5 #8 -0.047 C6 #9 -0.047 C7 #10 0.000 C9 #11 0.000 C8 #12 0.000 H1 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.100 H6 #17 0.100 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000 H912 #21 0.000 H93 #22 0.000 H81 #23 0.000 H82 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.43649 Bond Stretching 3.50299 Angle Bending 25.12381 Out-of-Plane Bending 0.00000 Stretch-Bend -1.98820 Bond Torsion Rotatable Bonds -3.91400 Ring Bonds 1.61934 Total Torsion -2.29466 Nonbonded vdW Repulsion 36.20547 vdW Attraction -23.45434 Net vdW 12.75113 Electrostatic 2.34142 RMS gradient = 2.53E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O2 #3 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #1 O3 #4 18 32 0 1.449 1.450 -0.001 0.000 10.748 S1 #1 C1 #5 18 1 0 1.816 1.772 0.044 0.416 3.258 S1 #1 C3 #6 18 1 0 1.818 1.772 0.046 0.459 3.258 O1 #2 C5 #8 6 22 0 1.432 1.433 -0.001 0.000 4.556 O1 #2 C6 #9 6 22 0 1.434 1.433 0.001 0.000 4.556 C1 #5 C6 #9 1 22 0 1.512 1.482 0.030 0.262 4.286 C1 #5 C7 #10 1 1 0 1.543 1.508 0.035 0.346 4.258 C1 #5 H1 #13 1 5 0 1.088 1.093 -0.005 0.008 4.766 C3 #6 C4 #7 1 1 0 1.558 1.508 0.050 0.705 4.258 C3 #6 C8 #12 1 1 0 1.526 1.508 0.018 0.092 4.258 C3 #6 H3 #14 1 5 0 1.097 1.093 0.004 0.007 4.766 C4 #7 C5 #8 1 22 0 1.522 1.482 0.040 0.465 4.286 C4 #7 C7 #10 1 1 0 1.556 1.508 0.048 0.639 4.258 C4 #7 H4 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #8 C6 #9 22 22 0 1.493 1.499 -0.006 0.010 3.969 C5 #8 H5 #16 22 5 0 1.077 1.082 -0.005 0.008 5.191 C6 #9 H6 #17 22 5 0 1.078 1.082 -0.004 0.005 5.191 C7 #10 H71 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #10 H72 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #11 C8 #12 1 1 0 1.523 1.508 0.015 0.069 4.258 C9 #11 H91 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #11 H912 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #11 H93 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #12 H81 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #12 H82 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.5030 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O2 S1 #1 O3 32 18 32 0 121.286 120.924 0.362 0.004 1.569 O2 S1 #1 C1 32 18 1 0 110.216 107.066 3.150 0.308 1.446 O2 S1 #1 C3 32 18 1 0 110.781 107.066 3.715 0.426 1.446 O3 S1 #1 C1 32 18 1 0 108.606 107.066 1.540 0.074 1.446 O3 S1 #1 C3 32 18 1 0 108.529 107.066 1.463 0.067 1.446 C1 S1 #1 C3 1 18 1 0 93.976 101.166 -7.190 1.464 1.230 C5 O1 #2 C6 22 6 22 3 62.794 58.680 4.114 0.087 0.242 S1 C1 #5 C6 18 1 22 0 102.494 101.125 1.369 0.052 1.283 S1 C1 #5 C7 18 1 1 0 101.575 109.315 -7.740 1.513 1.093 S1 C1 #5 H1 18 1 5 0 112.810 106.855 5.955 0.494 0.663 C6 C1 #5 C7 22 1 1 0 103.369 110.125 -6.756 1.049 1.001 C6 C1 #5 H1 22 1 5 0 117.024 110.380 6.644 0.570 0.618 C7 C1 #5 H1 1 1 5 0 117.413 110.549 6.864 0.625 0.636 S1 C3 #6 C4 18 1 1 0 102.352 109.315 -6.963 1.218 1.093 S1 C3 #6 C8 18 1 1 0 114.095 109.315 4.780 0.529 1.093 S1 C3 #6 H3 18 1 5 0 106.278 106.855 -0.577 0.005 0.663 C4 C3 #6 C8 1 1 1 0 115.017 109.608 5.409 0.525 0.851 C4 C3 #6 H3 1 1 5 0 108.379 110.549 -2.170 0.067 0.636 C8 C3 #6 H3 1 1 5 0 110.093 110.549 -0.456 0.003 0.636 C3 C4 #7 C5 1 1 22 0 110.153 110.125 0.028 0.000 1.001 C3 C4 #7 C7 1 1 1 0 102.984 109.608 -6.624 0.856 0.851 C3 C4 #7 H4 1 1 5 0 113.307 110.549 2.758 0.104 0.636 C5 C4 #7 C7 22 1 1 0 102.665 110.125 -7.460 1.285 1.001 C5 C4 #7 H4 22 1 5 0 113.148 110.380 2.768 0.102 0.618 C7 C4 #7 H4 1 1 5 0 113.643 110.549 3.094 0.131 0.636 O1 C5 #8 C4 6 22 1 0 117.356 113.545 3.811 0.365 1.179 O1 C5 #8 C6 6 22 22 3 58.660 60.711 -2.051 0.019 0.205 O1 C5 #8 H5 6 22 5 0 119.748 117.836 1.912 0.054 0.683 C4 C5 #8 C6 1 22 22 0 105.204 118.246 -13.042 3.543 0.871 C4 C5 #8 H5 1 22 5 0 118.686 111.788 6.898 0.600 0.604 C6 C5 #8 H5 22 22 5 0 122.064 117.875 4.189 0.218 0.583 O1 C6 #9 C1 6 22 1 0 116.786 113.545 3.241 0.265 1.179 O1 C6 #9 C5 6 22 22 3 58.546 60.711 -2.165 0.021 0.205 O1 C6 #9 H6 6 22 5 0 120.141 117.836 2.305 0.078 0.683 C1 C6 #9 C5 1 22 22 0 105.812 118.246 -12.434 3.208 0.871 C1 C6 #9 H6 1 22 5 0 118.547 111.788 6.759 0.576 0.604 C5 C6 #9 H6 22 22 5 0 122.076 117.875 4.201 0.219 0.583 C1 C7 #10 C4 1 1 1 0 96.108 109.608 -13.500 3.721 0.851 C1 C7 #10 H71 1 1 5 0 113.649 110.549 3.100 0.131 0.636 C1 C7 #10 H72 1 1 5 0 112.356 110.549 1.807 0.045 0.636 C4 C7 #10 H71 1 1 5 0 112.937 110.549 2.388 0.078 0.636 C4 C7 #10 H72 1 1 5 0 112.389 110.549 1.840 0.047 0.636 H71 C7 #10 H72 5 1 5 0 109.020 108.836 0.184 0.000 0.516 C8 C9 #11 H91 1 1 5 0 110.072 110.549 -0.477 0.003 0.636 C8 C9 #11 H912 1 1 5 0 110.959 110.549 0.410 0.002 0.636 C8 C9 #11 H93 1 1 5 0 111.616 110.549 1.067 0.016 0.636 H91 C9 #11 H912 5 1 5 0 107.929 108.836 -0.907 0.009 0.516 H91 C9 #11 H93 5 1 5 0 107.853 108.836 -0.983 0.011 0.516 H912 C9 #11 H93 5 1 5 0 108.282 108.836 -0.554 0.003 0.516 C3 C8 #12 C9 1 1 1 0 112.205 109.608 2.597 0.124 0.851 C3 C8 #12 H81 1 1 5 0 109.101 110.549 -1.448 0.030 0.636 C3 C8 #12 H82 1 1 5 0 111.467 110.549 0.918 0.012 0.636 C9 C8 #12 H81 1 1 5 0 108.240 110.549 -2.309 0.076 0.636 C9 C8 #12 H82 1 1 5 0 108.642 110.549 -1.907 0.051 0.636 H81 C8 #12 H82 5 1 5 0 107.003 108.836 -1.833 0.039 0.516 TOTAL ANGLE STRAIN ENERGY = 25.1238 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O2 S1 #1 O3 32 18 32 0 121.286 0.362 -0.001 -0.001 0.404 O3 S1 #1 O2 32 18 32 0 121.286 0.362 -0.001 0.000 0.404 O2 S1 #1 C1 32 18 1 0 110.216 3.150 -0.001 -0.004 0.390 C1 S1 #1 O2 1 18 32 0 110.216 3.150 0.044 -0.032 -0.091 O2 S1 #1 C3 32 18 1 0 110.781 3.715 -0.001 -0.005 0.390 C3 S1 #1 O2 1 18 32 0 110.781 3.715 0.046 -0.039 -0.091 O3 S1 #1 C1 32 18 1 0 108.606 1.540 -0.001 -0.001 0.390 C1 S1 #1 O3 1 18 32 0 108.606 1.540 0.044 -0.015 -0.091 O3 S1 #1 C3 32 18 1 0 108.529 1.463 -0.001 -0.001 0.390 C3 S1 #1 O3 1 18 32 0 108.529 1.463 0.046 -0.015 -0.091 C1 S1 #1 C3 1 18 1 0 93.976 -7.190 0.044 -0.018 0.023 C3 S1 #1 C1 1 18 1 0 93.976 -7.190 0.046 -0.019 0.023 C5 O1 #2 C6 22 6 22 5 62.794 4.114 -0.001 -0.002 0.300 C6 O1 #2 C5 22 6 22 5 62.794 4.114 0.001 0.003 0.300 S1 C1 #5 C6 18 1 22 0 102.494 1.369 0.044 0.076 0.500 C6 C1 #5 S1 22 1 18 0 102.494 1.369 0.030 0.031 0.300 S1 C1 #5 C7 18 1 1 0 101.575 -7.740 0.044 -0.428 0.500 C7 C1 #5 S1 1 1 18 0 101.575 -7.740 0.035 -0.203 0.300 S1 C1 #5 H1 18 1 5 0 112.810 5.955 0.044 0.144 0.218 H1 C1 #5 S1 5 1 18 0 112.810 5.955 -0.005 -0.008 0.121 C6 C1 #5 C7 22 1 1 0 103.369 -6.756 0.030 -0.153 0.300 C7 C1 #5 C6 1 1 22 0 103.369 -6.756 0.035 -0.177 0.300 C6 C1 #5 H1 22 1 5 0 117.024 6.644 0.030 0.134 0.267 H1 C1 #5 C6 5 1 22 0 117.024 6.644 -0.005 -0.004 0.055 C7 C1 #5 H1 1 1 5 0 117.413 6.864 0.035 0.136 0.227 H1 C1 #5 C7 5 1 1 0 117.413 6.864 -0.005 -0.006 0.070 S1 C3 #6 C4 18 1 1 0 102.352 -6.963 0.046 -0.405 0.500 C4 C3 #6 S1 1 1 18 0 102.352 -6.963 0.050 -0.264 0.300 S1 C3 #6 C8 18 1 1 0 114.095 4.780 0.046 0.278 0.500 C8 C3 #6 S1 1 1 18 0 114.095 4.780 0.018 0.063 0.300 S1 C3 #6 H3 18 1 5 0 106.278 -0.577 0.046 -0.015 0.218 H3 C3 #6 S1 5 1 18 0 106.278 -0.577 0.004 -0.001 0.121 C4 C3 #6 C8 1 1 1 0 115.017 5.409 0.050 0.141 0.206 C8 C3 #6 C4 1 1 1 0 115.017 5.409 0.018 0.049 0.206 C4 C3 #6 H3 1 1 5 0 108.379 -2.170 0.050 -0.062 0.227 H3 C3 #6 C4 5 1 1 0 108.379 -2.170 0.004 -0.002 0.070 C8 C3 #6 H3 1 1 5 0 110.093 -0.456 0.018 -0.005 0.227 H3 C3 #6 C8 5 1 1 0 110.093 -0.456 0.004 0.000 0.070 C3 C4 #7 C5 1 1 22 0 110.153 0.028 0.050 0.001 0.300 C5 C4 #7 C3 22 1 1 0 110.153 0.028 0.040 0.001 0.300 C3 C4 #7 C7 1 1 1 0 102.984 -6.624 0.050 -0.173 0.206 C7 C4 #7 C3 1 1 1 0 102.984 -6.624 0.048 -0.164 0.206 C3 C4 #7 H4 1 1 5 0 113.307 2.758 0.050 0.079 0.227 H4 C4 #7 C3 5 1 1 0 113.307 2.758 0.000 0.000 0.070 C5 C4 #7 C7 22 1 1 0 102.665 -7.460 0.040 -0.227 0.300 C7 C4 #7 C5 1 1 22 0 102.665 -7.460 0.048 -0.269 0.300 C5 C4 #7 H4 22 1 5 0 113.148 2.768 0.040 0.075 0.267 H4 C4 #7 C5 5 1 22 0 113.148 2.768 0.000 0.000 0.055 C7 C4 #7 H4 1 1 5 0 113.643 3.094 0.048 0.084 0.227 H4 C4 #7 C7 5 1 1 0 113.643 3.094 0.000 0.000 0.070 O1 C5 #8 C4 6 22 1 0 117.356 3.811 -0.001 -0.002 0.300 C4 C5 #8 O1 1 22 6 0 117.356 3.811 0.040 0.116 0.300 O1 C5 #8 C6 6 22 22 5 58.660 -2.051 -0.001 0.001 0.300 C6 C5 #8 O1 22 22 6 5 58.660 -2.051 -0.006 0.009 0.300 O1 C5 #8 H5 6 22 5 0 119.748 1.912 -0.001 -0.001 0.300 H5 C5 #8 O1 5 22 6 0 119.748 1.912 -0.005 -0.002 0.100 C4 C5 #8 C6 1 22 22 0 105.204 -13.042 0.040 -0.264 0.199 C6 C5 #8 C4 22 22 1 0 105.204 -13.042 -0.006 0.007 0.039 C4 C5 #8 H5 1 22 5 0 118.686 6.898 0.040 0.047 0.067 H5 C5 #8 C4 5 22 1 0 118.686 6.898 -0.005 -0.014 0.174 C6 C5 #8 H5 22 22 5 0 122.064 4.189 -0.006 -0.007 0.108 H5 C5 #8 C6 5 22 22 0 122.064 4.189 -0.005 -0.009 0.181 O1 C6 #9 C1 6 22 1 0 116.786 3.241 0.001 0.002 0.300 C1 C6 #9 O1 1 22 6 0 116.786 3.241 0.030 0.073 0.300 O1 C6 #9 C5 6 22 22 5 58.546 -2.165 0.001 -0.002 0.300 C5 C6 #9 O1 22 22 6 5 58.546 -2.165 -0.006 0.009 0.300 O1 C6 #9 H6 6 22 5 0 120.141 2.305 0.001 0.002 0.300 H6 C6 #9 O1 5 22 6 0 120.141 2.305 -0.004 -0.002 0.100 C1 C6 #9 C5 1 22 22 0 105.812 -12.434 0.030 -0.187 0.199 C5 C6 #9 C1 22 22 1 0 105.812 -12.434 -0.006 0.007 0.039 C1 C6 #9 H6 1 22 5 0 118.547 6.759 0.030 0.034 0.067 H6 C6 #9 C1 5 22 1 0 118.547 6.759 -0.004 -0.011 0.174 C5 C6 #9 H6 22 22 5 0 122.076 4.201 -0.006 -0.007 0.108 H6 C6 #9 C5 5 22 22 0 122.076 4.201 -0.004 -0.007 0.181 C1 C7 #10 C4 1 1 1 0 96.108 -13.500 0.035 -0.243 0.206 C4 C7 #10 C1 1 1 1 0 96.108 -13.500 0.048 -0.334 0.206 C1 C7 #10 H71 1 1 5 0 113.649 3.100 0.035 0.061 0.227 H71 C7 #10 C1 5 1 1 0 113.649 3.100 0.002 0.001 0.070 C1 C7 #10 H72 1 1 5 0 112.356 1.807 0.035 0.036 0.227 H72 C7 #10 C1 5 1 1 0 112.356 1.807 0.002 0.001 0.070 C4 C7 #10 H71 1 1 5 0 112.937 2.388 0.048 0.065 0.227 H71 C7 #10 C4 5 1 1 0 112.937 2.388 0.002 0.001 0.070 C4 C7 #10 H72 1 1 5 0 112.389 1.840 0.048 0.050 0.227 H72 C7 #10 C4 5 1 1 0 112.389 1.840 0.002 0.001 0.070 H71 C7 #10 H72 5 1 5 0 109.020 0.184 0.002 0.000 0.115 H72 C7 #10 H71 5 1 5 0 109.020 0.184 0.002 0.000 0.115 C8 C9 #11 H91 1 1 5 0 110.072 -0.477 0.015 -0.004 0.227 H91 C9 #11 C8 5 1 1 0 110.072 -0.477 0.002 0.000 0.070 C8 C9 #11 H912 1 1 5 0 110.959 0.410 0.015 0.004 0.227 H912 C9 #11 C8 5 1 1 0 110.959 0.410 0.002 0.000 0.070 C8 C9 #11 H93 1 1 5 0 111.616 1.067 0.015 0.009 0.227 H93 C9 #11 C8 5 1 1 0 111.616 1.067 0.001 0.000 0.070 H91 C9 #11 H912 5 1 5 0 107.929 -0.907 0.002 0.000 0.115 H912 C9 #11 H91 5 1 5 0 107.929 -0.907 0.002 0.000 0.115 H91 C9 #11 H93 5 1 5 0 107.853 -0.983 0.002 0.000 0.115 H93 C9 #11 H91 5 1 5 0 107.853 -0.983 0.001 0.000 0.115 H912 C9 #11 H93 5 1 5 0 108.282 -0.554 0.002 0.000 0.115 H93 C9 #11 H912 5 1 5 0 108.282 -0.554 0.001 0.000 0.115 C3 C8 #12 C9 1 1 1 0 112.205 2.597 0.018 0.024 0.206 C9 C8 #12 C3 1 1 1 0 112.205 2.597 0.015 0.020 0.206 C3 C8 #12 H81 1 1 5 0 109.101 -1.448 0.018 -0.015 0.227 H81 C8 #12 C3 5 1 1 0 109.101 -1.448 0.003 -0.001 0.070 C3 C8 #12 H82 1 1 5 0 111.467 0.918 0.018 0.009 0.227 H82 C8 #12 C3 5 1 1 0 111.467 0.918 0.002 0.000 0.070 C9 C8 #12 H81 1 1 5 0 108.240 -2.309 0.015 -0.020 0.227 H81 C8 #12 C9 5 1 1 0 108.240 -2.309 0.003 -0.001 0.070 C9 C8 #12 H82 1 1 5 0 108.642 -1.907 0.015 -0.017 0.227 H82 C8 #12 C9 5 1 1 0 108.642 -1.907 0.002 -0.001 0.070 H81 C8 #12 H82 5 1 5 0 107.003 -1.833 0.003 -0.002 0.115 H82 C8 #12 H81 5 1 5 0 107.003 -1.833 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.9882 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 C6 #9 O1 18 1 22 6 0 137.180 0.191 0.000 0.000 0.236 S1 C1 #5 C6 #9 C5 18 1 22 22 0 74.862 0.034 0.000 0.000 0.236 S1 C1 #5 C6 #9 H6 18 1 22 5 0 -66.618 0.007 0.000 0.000 0.236 S1 C1 #5 C7 #10 C4 18 1 1 1 5 -58.118 -0.420 0.200 -0.800 1.500 S1 C1 #5 C7 #10 H71 18 1 1 5 0 60.223 0.000 0.000 0.000 0.300 S1 C1 #5 C7 #10 H72 18 1 1 5 0 -175.390 0.004 0.000 0.000 0.300 S1 C3 #6 C4 #7 C5 18 1 1 22 0 65.739 0.007 0.000 0.000 0.300 S1 C3 #6 C4 #7 C7 18 1 1 1 5 -43.185 0.071 0.200 -0.800 1.500 S1 C3 #6 C4 #7 H4 18 1 1 5 0 -166.378 0.037 0.000 0.000 0.300 S1 C3 #6 C8 #12 C9 18 1 1 1 0 72.225 0.030 0.000 0.000 0.300 S1 C3 #6 C8 #12 H81 18 1 1 5 0 -167.833 0.029 0.000 0.000 0.300 S1 C3 #6 C8 #12 H82 18 1 1 5 0 -49.882 0.021 0.000 0.000 0.300 O1 C5 #8 C4 #7 C3 6 22 1 1 0 -139.625 0.179 0.000 0.000 0.236 O1 C5 #8 C4 #7 C7 6 22 1 1 0 -30.491 0.115 0.000 0.000 0.236 O1 C5 #8 C4 #7 H4 6 22 1 5 0 92.404 0.133 0.000 0.000 0.236 O1 C5 #8 C6 #9 C1 6 22 22 1 0 112.076 0.226 0.000 0.000 0.236 O1 C5 #8 C6 #9 H6 6 22 22 5 0 -108.138 0.214 0.000 0.000 0.236 O1 C6 #9 C1 #5 C7 6 22 1 1 0 31.878 0.106 0.000 0.000 0.236 O1 C6 #9 C1 #5 H1 6 22 1 5 0 -98.848 0.171 0.000 0.000 0.236 O1 C6 #9 C5 #8 C4 6 22 22 1 0 -113.081 0.228 0.000 0.000 0.236 O1 C6 #9 C5 #8 H5 6 22 22 5 0 107.701 0.212 0.000 0.000 0.236 O2 S1 #1 C1 #5 C6 32 18 1 22 0 38.063 0.030 0.000 0.000 0.100 O2 S1 #1 C1 #5 C7 32 18 1 1 0 144.749 0.064 0.000 0.000 0.100 O2 S1 #1 C1 #5 H1 32 18 1 5 0 -88.669 0.765 0.000 0.585 0.388 O2 S1 #1 C3 #6 C4 32 18 1 1 0 -106.433 0.088 0.000 0.000 0.100 O2 S1 #1 C3 #6 C8 32 18 1 1 0 18.467 0.078 0.000 0.000 0.100 O2 S1 #1 C3 #6 H3 32 18 1 5 0 139.976 0.533 0.000 0.585 0.388 O3 S1 #1 C1 #5 C6 32 18 1 22 0 173.126 0.003 0.000 0.000 0.100 O3 S1 #1 C1 #5 C7 32 18 1 1 0 -80.187 0.025 0.000 0.000 0.100 O3 S1 #1 C1 #5 H1 32 18 1 5 0 46.395 0.354 0.000 0.585 0.388 O3 S1 #1 C3 #6 C4 32 18 1 1 0 118.087 0.100 0.000 0.000 0.100 O3 S1 #1 C3 #6 C8 32 18 1 1 0 -117.013 0.099 0.000 0.000 0.100 O3 S1 #1 C3 #6 H3 32 18 1 5 0 4.496 0.386 0.000 0.585 0.388 C1 S1 #1 C3 #6 C4 1 18 1 1 5 6.950 0.108 0.000 0.000 0.112 C1 S1 #1 C3 #6 C8 1 18 1 1 0 131.850 0.091 0.000 0.000 0.100 C1 S1 #1 C3 #6 H3 1 18 1 5 0 -106.641 0.000 0.000 0.000 0.000 C1 C6 #9 O1 #2 C5 1 22 6 22 0 -92.810 0.124 0.000 0.000 0.217 C1 C6 #9 C5 #8 C4 1 22 22 1 5 -1.005 0.236 0.000 0.000 0.236 C1 C6 #9 C5 #8 H5 1 22 22 5 0 -140.223 0.176 0.000 0.000 0.236 C1 C7 #10 C4 #7 C3 1 1 1 1 5 66.165 -0.328 0.144 -0.547 1.126 C1 C7 #10 C4 #7 C5 1 1 1 22 5 -48.305 -0.143 0.200 -0.800 1.500 C1 C7 #10 C4 #7 H4 1 1 1 5 0 -170.866 0.003 0.639 -0.630 0.264 C3 S1 #1 C1 #5 C6 1 18 1 22 0 -75.803 0.016 0.000 0.000 0.100 C3 S1 #1 C1 #5 C7 1 18 1 1 5 30.884 0.053 0.000 0.000 0.112 C3 S1 #1 C1 #5 H1 1 18 1 5 0 157.466 0.000 0.000 0.000 0.000 C3 C4 #7 C5 #8 C6 1 1 22 22 0 -77.416 0.046 0.000 0.000 0.236 C3 C4 #7 C5 #8 H5 1 1 22 5 0 63.460 0.002 0.000 0.000 0.236 C3 C4 #7 C7 #10 H71 1 1 1 5 0 -52.738 0.123 0.639 -0.630 0.264 C3 C4 #7 C7 #10 H72 1 1 1 5 0 -176.590 0.000 0.639 -0.630 0.264 C3 C8 #12 C9 #11 H91 1 1 1 5 0 177.949 0.000 0.639 -0.630 0.264 C3 C8 #12 C9 #11 H912 1 1 1 5 0 58.548 0.028 0.639 -0.630 0.264 C3 C8 #12 C9 #11 H93 1 1 1 5 0 -62.323 -0.025 0.639 -0.630 0.264 C4 C3 #6 C8 #12 C9 1 1 1 1 0 -169.916 0.044 0.103 0.681 0.332 C4 C3 #6 C8 #12 H81 1 1 1 5 0 -49.974 0.173 0.639 -0.630 0.264 C4 C3 #6 C8 #12 H82 1 1 1 5 0 67.976 -0.091 0.639 -0.630 0.264 C4 C5 #8 O1 #2 C6 1 22 6 22 0 91.757 0.118 0.000 0.000 0.217 C4 C5 #8 C6 #9 H6 1 22 22 5 0 138.780 0.183 0.000 0.000 0.236 C4 C7 #10 C1 #5 C6 1 1 1 22 5 47.883 -0.127 0.200 -0.800 1.500 C4 C7 #10 C1 #5 H1 1 1 1 5 0 178.376 0.000 0.639 -0.630 0.264 C5 O1 #2 C6 #9 H6 22 6 22 5 0 111.388 0.206 0.000 0.000 0.217 C5 C4 #7 C3 #6 C8 22 1 1 1 0 -58.551 0.000 0.000 0.000 0.300 C5 C4 #7 C3 #6 H3 22 1 1 5 0 177.770 0.001 0.000 0.000 0.300 C5 C4 #7 C7 #10 H71 22 1 1 5 0 -167.208 0.032 0.000 0.000 0.300 C5 C4 #7 C7 #10 H72 22 1 1 5 0 68.941 0.016 0.000 0.000 0.300 C5 C6 #9 C1 #5 C7 22 22 1 1 5 -30.440 0.115 0.000 0.000 0.236 C5 C6 #9 C1 #5 H1 22 22 1 5 0 -161.167 0.053 0.000 0.000 0.236 C6 O1 #2 C5 #8 H5 22 6 22 5 0 -111.584 0.207 0.000 0.000 0.217 C6 C1 #5 C7 #10 H71 22 1 1 5 0 166.225 0.037 0.000 0.000 0.300 C6 C1 #5 C7 #10 H72 22 1 1 5 0 -69.388 0.018 0.000 0.000 0.300 C6 C5 #8 C4 #7 C7 22 22 1 1 5 31.718 0.107 0.000 0.000 0.236 C6 C5 #8 C4 #7 H4 22 22 1 5 0 154.613 0.090 0.000 0.000 0.236 C7 C1 #5 C6 #9 H6 1 1 22 5 0 -171.920 0.010 0.000 0.000 0.236 C7 C4 #7 C3 #6 C8 1 1 1 1 0 -167.475 0.068 0.103 0.681 0.332 C7 C4 #7 C3 #6 H3 1 1 1 5 0 68.846 -0.099 0.639 -0.630 0.264 C7 C4 #7 C5 #8 H5 1 1 22 5 0 172.594 0.009 0.000 0.000 0.236 C9 C8 #12 C3 #6 H3 1 1 1 5 0 -47.150 0.227 0.639 -0.630 0.264 C8 C3 #6 C4 #7 H4 1 1 1 5 0 69.332 -0.104 0.639 -0.630 0.264 H1 C1 #5 C6 #9 H6 5 1 22 5 0 57.354 0.001 0.000 0.000 0.236 H1 C1 #5 C7 #10 H71 5 1 1 5 0 -63.282 -0.898 0.284 -1.386 0.314 H1 C1 #5 C7 #10 H72 5 1 1 5 0 61.105 -0.852 0.284 -1.386 0.314 H3 C3 #6 C4 #7 H4 5 1 1 5 0 -54.347 -0.684 0.284 -1.386 0.314 H3 C3 #6 C8 #12 H81 5 1 1 5 0 72.792 -1.047 0.284 -1.386 0.314 H3 C3 #6 C8 #12 H82 5 1 1 5 0 -169.258 -0.021 0.284 -1.386 0.314 H4 C4 #7 C5 #8 H5 5 1 22 5 0 -64.511 0.003 0.000 0.000 0.236 H4 C4 #7 C7 #10 H71 5 1 1 5 0 70.230 -1.015 0.284 -1.386 0.314 H4 C4 #7 C7 #10 H72 5 1 1 5 0 -53.621 -0.664 0.284 -1.386 0.314 H5 C5 #8 C6 #9 H6 5 22 22 5 0 -0.437 0.236 0.000 0.000 0.236 H91 C9 #11 C8 #12 H81 5 1 1 5 0 57.507 -0.766 0.284 -1.386 0.314 H91 C9 #11 C8 #12 H82 5 1 1 5 0 -58.349 -0.787 0.284 -1.386 0.314 H912 C9 #11 C8 #12 H81 5 1 1 5 0 -61.895 -0.869 0.284 -1.386 0.314 H912 C9 #11 C8 #12 H82 5 1 1 5 0 -177.750 -0.001 0.284 -1.386 0.314 H93 C9 #11 C8 #12 H81 5 1 1 5 0 177.235 -0.001 0.284 -1.386 0.314 H93 C9 #11 C8 #12 H82 5 1 1 5 0 61.379 -0.858 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -2.2947 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 11.179 12.751 36.205 -23.454 2.341 -3.914 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 3.824 -0.133 0.126 -0.259 -20.736 3.807 0.133 O2 #3 O1 #2 4.160 -0.047 0.011 -0.058 15.176 3.590 0.076 C3 #6 O1 #2 3.739 -0.068 0.076 -0.144 -2.047 3.771 0.068 C4 #7 O2 #3 3.525 -0.049 0.175 -0.224 -4.302 3.795 0.069 C4 #7 O3 #4 3.605 -0.061 0.132 -0.193 -4.207 3.795 0.069 C5 #8 S1 #1 3.037 1.725 3.307 -1.582 -4.132 3.990 0.135 C5 #8 O2 #3 3.366 0.018 0.331 -0.313 2.970 3.823 0.068 C5 #8 O3 #4 4.340 -0.046 0.013 -0.059 2.311 3.823 0.068 C6 #9 O2 #3 2.803 1.417 2.433 -1.017 2.667 3.823 0.068 C6 #9 O3 #4 3.858 -0.068 0.061 -0.129 1.947 3.823 0.068 C6 #9 C3 #6 3.050 0.733 1.470 -0.737 -0.397 3.961 0.068 C7 #10 O1 #2 2.637 2.427 3.795 -1.368 0.000 3.771 0.068 C7 #10 O2 #3 3.793 -0.069 0.070 -0.139 0.000 3.795 0.069 C7 #10 O3 #4 3.188 0.150 0.579 -0.429 0.000 3.795 0.069 C9 #11 S1 #1 3.376 0.203 0.972 -0.770 0.000 3.968 0.135 C9 #11 O2 #3 3.409 -0.015 0.263 -0.278 0.000 3.795 0.069 C9 #11 O3 #4 3.864 -0.068 0.055 -0.123 0.000 3.795 0.069 C9 #11 C4 #7 3.940 -0.068 0.067 -0.135 0.000 3.938 0.068 C9 #11 C5 #8 4.513 -0.045 0.012 -0.058 0.000 3.961 0.068 C8 #12 O2 #3 2.988 0.534 1.185 -0.651 0.000 3.795 0.069 C8 #12 O3 #4 3.740 -0.069 0.083 -0.152 0.000 3.795 0.069 C8 #12 C1 #5 3.896 -0.068 0.078 -0.145 0.000 3.938 0.068 C8 #12 C5 #8 3.055 0.717 1.446 -0.729 0.000 3.961 0.068 C8 #12 C6 #9 3.832 -0.065 0.103 -0.168 0.000 3.961 0.068 C8 #12 C7 #10 3.850 -0.067 0.090 -0.157 0.000 3.938 0.068 H1 #13 O1 #2 3.162 -0.031 0.067 -0.098 0.000 3.325 0.035 H1 #13 O2 #3 3.208 -0.031 0.064 -0.095 0.000 3.368 0.034 H1 #13 O3 #4 2.878 0.045 0.237 -0.192 0.000 3.368 0.034 H1 #13 C3 #6 3.640 -0.028 0.024 -0.052 0.000 3.599 0.028 H1 #13 C4 #7 3.346 -0.020 0.070 -0.090 0.000 3.599 0.028 H1 #13 C5 #8 3.386 -0.020 0.067 -0.087 0.000 3.633 0.027 H3 #14 O2 #3 3.478 -0.033 0.023 -0.056 0.000 3.368 0.034 H3 #14 O3 #4 2.608 0.344 0.705 -0.362 0.000 3.368 0.034 H3 #14 C1 #5 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028 H3 #14 C5 #8 3.464 -0.025 0.050 -0.075 0.000 3.633 0.027 H3 #14 C7 #10 2.706 0.422 0.778 -0.356 0.000 3.599 0.028 H3 #14 C9 #11 2.686 0.465 0.838 -0.373 0.000 3.599 0.028 H4 #15 S1 #1 3.645 -0.054 0.054 -0.108 0.000 3.643 0.054 H4 #15 O1 #2 3.090 -0.025 0.089 -0.114 0.000 3.325 0.035 H4 #15 C1 #5 3.323 -0.018 0.076 -0.094 0.000 3.599 0.028 H4 #15 C6 #9 3.346 -0.017 0.077 -0.094 0.000 3.633 0.027 H4 #15 C8 #12 2.981 0.085 0.276 -0.191 0.000 3.599 0.028 H4 #15 H3 #14 2.517 0.037 0.164 -0.127 0.000 2.970 0.022 H5 #16 S1 #1 3.595 -0.054 0.064 -0.118 9.927 3.643 0.054 H5 #16 O2 #3 3.585 -0.030 0.015 -0.046 -5.938 3.368 0.034 H5 #16 C1 #5 3.336 -0.019 0.073 -0.092 1.473 3.599 0.028 H5 #16 C3 #6 2.905 0.143 0.369 -0.226 0.887 3.599 0.028 H5 #16 C7 #10 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028 H5 #16 C8 #12 2.864 0.182 0.429 -0.247 0.000 3.599 0.028 H5 #16 H4 #15 2.680 -0.007 0.078 -0.084 0.000 2.970 0.022 H6 #17 S1 #1 2.927 0.300 0.749 -0.449 9.117 3.643 0.054 H6 #17 O2 #3 2.586 0.390 0.772 -0.382 -8.190 3.368 0.034 H6 #17 C3 #6 3.684 -0.027 0.021 -0.048 0.936 3.599 0.028 H6 #17 C4 #7 3.330 -0.019 0.074 -0.093 0.700 3.599 0.028 H6 #17 C7 #10 3.413 -0.025 0.055 -0.079 0.000 3.599 0.028 H6 #17 H1 #13 2.684 -0.007 0.076 -0.083 0.000 2.970 0.022 H6 #17 H5 #16 2.638 0.001 0.094 -0.093 0.927 2.970 0.022 H71 #18 S1 #1 2.811 0.569 1.151 -0.582 0.000 3.643 0.054 H71 #18 O3 #4 2.879 0.045 0.236 -0.191 0.000 3.368 0.034 H71 #18 C3 #6 2.629 0.610 1.039 -0.428 0.000 3.599 0.028 H71 #18 C5 #8 3.393 -0.021 0.065 -0.086 0.000 3.633 0.027 H71 #18 C6 #9 3.387 -0.020 0.066 -0.087 0.000 3.633 0.027 H71 #18 H1 #13 2.689 -0.008 0.074 -0.082 0.000 2.970 0.022 H71 #18 H3 #14 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H71 #18 H4 #15 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022 H72 #19 S1 #1 3.631 -0.054 0.057 -0.111 0.000 3.643 0.054 H72 #19 O1 #2 2.452 0.680 1.186 -0.506 0.000 3.325 0.035 H72 #19 C3 #6 3.435 -0.025 0.051 -0.076 0.000 3.599 0.028 H72 #19 C5 #8 2.734 0.410 0.756 -0.346 0.000 3.633 0.027 H72 #19 C6 #9 2.734 0.410 0.756 -0.346 0.000 3.633 0.027 H72 #19 H1 #13 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022 H72 #19 H4 #15 2.577 0.016 0.124 -0.109 0.000 2.970 0.022 H91 #20 C3 #6 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H912 #21 S1 #1 3.796 -0.051 0.032 -0.083 0.000 3.643 0.054 H912 #21 C3 #6 2.782 0.287 0.585 -0.298 0.000 3.599 0.028 H912 #21 H3 #14 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H93 #22 S1 #1 3.021 0.160 0.526 -0.366 0.000 3.643 0.054 H93 #22 O2 #3 2.841 0.067 0.276 -0.209 0.000 3.368 0.034 H93 #22 O3 #4 3.357 -0.034 0.036 -0.070 0.000 3.368 0.034 H93 #22 C3 #6 2.821 0.233 0.505 -0.272 0.000 3.599 0.028 H93 #22 H3 #14 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022 H81 #23 S1 #1 3.754 -0.052 0.037 -0.089 0.000 3.643 0.054 H81 #23 C4 #7 2.767 0.311 0.620 -0.309 0.000 3.599 0.028 H81 #23 C5 #8 3.283 -0.009 0.097 -0.106 0.000 3.633 0.027 H81 #23 H3 #14 2.573 0.017 0.127 -0.110 0.000 2.970 0.022 H81 #23 H4 #15 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022 H81 #23 H5 #16 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022 H81 #23 H91 #20 2.453 0.069 0.219 -0.149 0.000 2.970 0.022 H81 #23 H912 #21 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H81 #23 H93 #22 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H82 #24 S1 #1 2.956 0.250 0.672 -0.422 0.000 3.643 0.054 H82 #24 O2 #3 2.649 0.270 0.597 -0.327 0.000 3.368 0.034 H82 #24 C4 #7 2.939 0.114 0.323 -0.209 0.000 3.599 0.028 H82 #24 C5 #8 2.817 0.270 0.555 -0.286 0.000 3.633 0.027 H82 #24 C6 #9 3.491 -0.026 0.046 -0.071 0.000 3.633 0.027 H82 #24 H3 #14 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H82 #24 H5 #16 2.365 0.139 0.328 -0.189 0.000 2.970 0.022 H82 #24 H91 #20 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H82 #24 H912 #21 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H82 #24 H93 #22 2.506 0.041 0.172 -0.130 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: L-2-AMINO-4,5-DITHIAOCTANEDIOIC ACID 2-DEAMINO-L-CYSTINE,PE 981051408 New Structure Name/Conformational Index: CUVFOO ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2CM O2 #2 O2CM C1 #3 CO2M C2 #4 CR N1 #5 NR+ C3 #6 CR S1 #7 S S2 #8 S C4 #9 CR C5 #10 CR C6 #11 COO O3 #12 O=CO O4 #13 OC=O H1 #14 HC H2 #15 HNR+ H3 #16 HNR+ H4 #17 HNR+ H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 C1 #3 41 C2 #4 1 N1 #5 34 C3 #6 1 S1 #7 15 S2 #8 15 C4 #9 1 C5 #10 1 C6 #11 3 O3 #12 7 O4 #13 6 H1 #14 5 H2 #15 36 H3 #16 36 H4 #17 36 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C2 #4 0.000 N1 #5 1.000 C3 #6 0.000 S1 #7 0.000 S2 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 O3 #12 0.000 O4 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.900 O2 #2 -0.900 C1 #3 0.906 C2 #4 0.397 N1 #5 -0.853 C3 #6 0.230 S1 #7 -0.230 S2 #8 -0.230 C4 #9 0.230 C5 #10 0.061 C6 #11 0.659 O3 #12 -0.570 O4 #13 -0.650 H1 #14 0.000 H2 #15 0.450 H3 #16 0.450 H4 #17 0.450 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -43.92627 Bond Stretching 2.05571 Angle Bending 9.84314 Out-of-Plane Bending 0.09013 Stretch-Bend -0.17354 Bond Torsion Rotatable Bonds -5.64397 Ring Bonds 0.00000 Total Torsion -5.64397 Nonbonded vdW Repulsion 37.37098 vdW Attraction -22.47986 Net vdW 14.89112 Electrostatic -64.98886 RMS gradient = 3.10E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #3 32 41 0 1.248 1.261 -0.013 0.116 9.756 O2 #2 C1 #3 32 41 0 1.275 1.261 0.014 0.142 9.756 C1 #3 C2 #4 41 1 0 1.552 1.510 0.042 0.457 3.830 C2 #4 N1 #5 1 34 0 1.524 1.480 0.044 0.492 3.844 C2 #4 C3 #6 1 1 0 1.523 1.508 0.015 0.071 4.258 C2 #4 H1 #14 1 5 0 1.096 1.093 0.003 0.003 4.766 N1 #5 H2 #15 34 36 0 1.025 1.028 -0.003 0.004 6.163 N1 #5 H3 #16 34 36 0 1.052 1.028 0.024 0.241 6.163 N1 #5 H4 #17 34 36 0 1.018 1.028 -0.010 0.048 6.163 C3 #6 S1 #7 1 15 0 1.834 1.805 0.029 0.161 2.893 C3 #6 H5 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #6 H6 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 S1 #7 S2 #8 15 15 0 2.055 2.050 0.005 0.005 2.531 S2 #8 C4 #9 15 1 0 1.837 1.805 0.032 0.195 2.893 C4 #9 C5 #10 1 1 0 1.521 1.508 0.013 0.054 4.258 C4 #9 H7 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #9 H8 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #10 C6 #11 1 3 0 1.502 1.492 0.010 0.028 4.190 C5 #10 H9 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #10 H10 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #11 O3 #12 3 7 0 1.220 1.222 -0.002 0.005 12.950 C6 #11 O4 #13 3 6 0 1.348 1.355 -0.007 0.021 5.801 O4 #13 H11 #24 6 24 0 0.979 0.981 -0.002 0.001 7.403 TOTAL BOND STRAIN ENERGY = 2.0557 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #3 O2 32 41 32 0 132.775 130.600 2.175 0.121 1.181 O1 C1 #3 C2 32 41 1 0 118.193 114.689 3.504 0.317 1.209 O2 C1 #3 C2 32 41 1 0 109.005 114.689 -5.684 0.890 1.209 C1 C2 #4 N1 41 1 34 0 108.751 112.238 -3.487 0.286 1.048 C1 C2 #4 C3 41 1 1 0 113.460 98.422 15.038 1.464 0.330 C1 C2 #4 H1 41 1 5 0 107.054 108.904 -1.850 0.040 0.525 N1 C2 #4 C3 34 1 1 0 111.501 106.493 5.008 0.626 1.179 N1 C2 #4 H1 34 1 5 0 105.342 106.224 -0.882 0.015 0.872 C3 C2 #4 H1 1 1 5 0 110.323 110.549 -0.226 0.001 0.636 C2 N1 #5 H2 1 34 36 0 110.985 111.206 -0.221 0.001 0.576 C2 N1 #5 H3 1 34 36 0 100.264 111.206 -10.942 1.627 0.576 C2 N1 #5 H4 1 34 36 0 115.962 111.206 4.756 0.276 0.576 H2 N1 #5 H3 36 34 36 0 104.191 107.787 -3.596 0.168 0.578 H2 N1 #5 H4 36 34 36 0 114.076 107.787 6.289 0.479 0.578 H3 N1 #5 H4 36 34 36 0 109.775 107.787 1.988 0.049 0.578 C2 C3 #6 S1 1 1 15 0 111.717 107.397 4.320 0.295 0.743 C2 C3 #6 H5 1 1 5 0 110.196 110.549 -0.353 0.002 0.636 C2 C3 #6 H6 1 1 5 0 109.641 110.549 -0.908 0.012 0.636 S1 C3 #6 H5 15 1 5 0 110.649 109.609 1.040 0.014 0.576 S1 C3 #6 H6 15 1 5 0 107.112 109.609 -2.497 0.080 0.576 H5 C3 #6 H6 5 1 5 0 107.380 108.836 -1.456 0.024 0.516 C3 S1 #7 S2 1 15 15 0 102.457 100.316 2.141 0.136 1.377 S1 S2 #8 C4 15 15 1 0 103.893 100.316 3.577 0.377 1.377 S2 C4 #9 C5 15 1 1 0 113.787 107.397 6.390 0.635 0.743 S2 C4 #9 H7 15 1 5 0 108.932 109.609 -0.677 0.006 0.576 S2 C4 #9 H8 15 1 5 0 106.239 109.609 -3.370 0.147 0.576 C5 C4 #9 H7 1 1 5 0 111.307 110.549 0.758 0.008 0.636 C5 C4 #9 H8 1 1 5 0 109.940 110.549 -0.609 0.005 0.636 H7 C4 #9 H8 5 1 5 0 106.247 108.836 -2.589 0.077 0.516 C4 C5 #10 C6 1 1 3 0 109.968 107.517 2.451 0.101 0.777 C4 C5 #10 H9 1 1 5 0 110.927 110.549 0.378 0.002 0.636 C4 C5 #10 H10 1 1 5 0 110.915 110.549 0.366 0.002 0.636 C6 C5 #10 H9 3 1 5 0 107.715 108.385 -0.670 0.006 0.650 C6 C5 #10 H10 3 1 5 0 107.944 108.385 -0.441 0.003 0.650 H9 C5 #10 H10 5 1 5 0 109.269 108.836 0.433 0.002 0.516 C5 C6 #11 O3 1 3 7 0 127.330 124.410 2.920 0.172 0.938 C5 C6 #11 O4 1 3 6 0 112.052 109.716 2.336 0.123 1.043 O3 C6 #11 O4 7 3 6 0 120.554 124.425 -3.871 0.390 1.155 C6 O4 #13 H11 3 6 24 0 103.939 111.948 -8.009 0.866 0.583 TOTAL ANGLE STRAIN ENERGY = 9.8431 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #3 O2 32 41 32 0 132.775 2.175 -0.013 -0.045 0.652 O2 C1 #3 O1 32 41 32 0 132.775 2.175 0.014 0.051 0.652 O1 C1 #3 C2 32 41 1 0 118.193 3.504 -0.013 -0.105 0.943 C2 C1 #3 O1 1 41 32 0 118.193 3.504 0.042 0.188 0.503 O2 C1 #3 C2 32 41 1 0 109.005 -5.684 0.014 -0.194 0.943 C2 C1 #3 O2 1 41 32 0 109.005 -5.684 0.042 -0.305 0.503 C1 C2 #4 N1 41 1 34 0 108.751 -3.487 0.042 -0.112 0.300 N1 C2 #4 C1 34 1 41 0 108.751 -3.487 0.044 -0.116 0.300 C1 C2 #4 C3 41 1 1 0 113.460 15.038 0.042 0.082 0.051 C3 C2 #4 C1 1 1 41 0 113.460 15.038 0.015 0.071 0.122 C1 C2 #4 H1 41 1 5 0 107.054 -1.850 0.042 -0.023 0.118 H1 C2 #4 C1 5 1 41 0 107.054 -1.850 0.003 -0.001 0.093 N1 C2 #4 C3 34 1 1 0 111.501 5.008 0.044 0.242 0.436 C3 C2 #4 N1 1 1 34 0 111.501 5.008 0.015 0.046 0.236 N1 C2 #4 H1 34 1 5 0 105.342 -0.882 0.044 -0.033 0.342 H1 C2 #4 N1 5 1 34 0 105.342 -0.882 0.003 0.000 -0.003 C3 C2 #4 H1 1 1 5 0 110.323 -0.226 0.015 -0.002 0.227 H1 C2 #4 C3 5 1 1 0 110.323 -0.226 0.003 0.000 0.070 C2 N1 #5 H2 1 34 36 0 110.985 -0.221 0.044 -0.004 0.160 H2 N1 #5 C2 36 34 1 0 110.985 -0.221 -0.003 0.000 -0.009 C2 N1 #5 H3 1 34 36 0 100.264 -10.942 0.044 -0.194 0.160 H3 N1 #5 C2 36 34 1 0 100.264 -10.942 0.024 0.006 -0.009 C2 N1 #5 H4 1 34 36 0 115.962 4.756 0.044 0.084 0.160 H4 N1 #5 C2 36 34 1 0 115.962 4.756 -0.010 0.001 -0.009 H2 N1 #5 H3 36 34 36 0 104.191 -3.596 -0.003 0.002 0.087 H3 N1 #5 H2 36 34 36 0 104.191 -3.596 0.024 -0.019 0.087 H2 N1 #5 H4 36 34 36 0 114.076 6.289 -0.003 -0.004 0.087 H4 N1 #5 H2 36 34 36 0 114.076 6.289 -0.010 -0.014 0.087 H3 N1 #5 H4 36 34 36 0 109.775 1.988 0.024 0.010 0.087 H4 N1 #5 H3 36 34 36 0 109.775 1.988 -0.010 -0.004 0.087 C2 C3 #6 S1 1 1 15 0 111.717 4.320 0.015 0.023 0.139 S1 C3 #6 C2 15 1 1 0 111.717 4.320 0.029 0.067 0.217 C2 C3 #6 H5 1 1 5 0 110.196 -0.353 0.015 -0.003 0.227 H5 C3 #6 C2 5 1 1 0 110.196 -0.353 0.001 0.000 0.070 C2 C3 #6 H6 1 1 5 0 109.641 -0.908 0.015 -0.008 0.227 H6 C3 #6 C2 5 1 1 0 109.641 -0.908 0.002 0.000 0.070 S1 C3 #6 H5 15 1 5 0 110.649 1.040 0.029 0.019 0.255 H5 C3 #6 S1 5 1 15 0 110.649 1.040 0.001 0.000 0.018 S1 C3 #6 H6 15 1 5 0 107.112 -2.497 0.029 -0.046 0.255 H6 C3 #6 S1 5 1 15 0 107.112 -2.497 0.002 0.000 0.018 H5 C3 #6 H6 5 1 5 0 107.380 -1.456 0.001 -0.001 0.115 H6 C3 #6 H5 5 1 5 0 107.380 -1.456 0.002 -0.001 0.115 C3 S1 #7 S2 1 15 15 0 102.457 2.141 0.029 0.002 0.012 S2 S1 #7 C3 15 15 1 0 102.457 2.141 0.005 0.007 0.238 S1 S2 #8 C4 15 15 1 0 103.893 3.577 0.005 0.012 0.238 C4 S2 #8 S1 1 15 15 0 103.893 3.577 0.032 0.003 0.012 S2 C4 #9 C5 15 1 1 0 113.787 6.390 0.032 0.110 0.217 C5 C4 #9 S2 1 1 15 0 113.787 6.390 0.013 0.030 0.139 S2 C4 #9 H7 15 1 5 0 108.932 -0.677 0.032 -0.014 0.255 H7 C4 #9 S2 5 1 15 0 108.932 -0.677 0.002 0.000 0.018 S2 C4 #9 H8 15 1 5 0 106.239 -3.370 0.032 -0.068 0.255 H8 C4 #9 S2 5 1 15 0 106.239 -3.370 0.003 0.000 0.018 C5 C4 #9 H7 1 1 5 0 111.307 0.758 0.013 0.006 0.227 H7 C4 #9 C5 5 1 1 0 111.307 0.758 0.002 0.000 0.070 C5 C4 #9 H8 1 1 5 0 109.940 -0.609 0.013 -0.005 0.227 H8 C4 #9 C5 5 1 1 0 109.940 -0.609 0.003 0.000 0.070 H7 C4 #9 H8 5 1 5 0 106.247 -2.589 0.002 -0.001 0.115 H8 C4 #9 H7 5 1 5 0 106.247 -2.589 0.003 -0.002 0.115 C4 C5 #10 C6 1 1 3 0 109.968 2.451 0.013 0.018 0.211 C6 C5 #10 C4 3 1 1 0 109.968 2.451 0.010 0.006 0.092 C4 C5 #10 H9 1 1 5 0 110.927 0.378 0.013 0.003 0.227 H9 C5 #10 C4 5 1 1 0 110.927 0.378 0.001 0.000 0.070 C4 C5 #10 H10 1 1 5 0 110.915 0.366 0.013 0.003 0.227 H10 C5 #10 C4 5 1 1 0 110.915 0.366 0.002 0.000 0.070 C6 C5 #10 H9 3 1 5 0 107.715 -0.670 0.010 -0.003 0.157 H9 C5 #10 C6 5 1 3 0 107.715 -0.670 0.001 0.000 0.115 C6 C5 #10 H10 3 1 5 0 107.944 -0.441 0.010 -0.002 0.157 H10 C5 #10 C6 5 1 3 0 107.944 -0.441 0.002 0.000 0.115 H9 C5 #10 H10 5 1 5 0 109.269 0.433 0.001 0.000 0.115 H10 C5 #10 H9 5 1 5 0 109.269 0.433 0.002 0.000 0.115 C5 C6 #11 O3 1 3 7 0 127.330 2.920 0.010 0.011 0.154 O3 C6 #11 C5 7 3 1 0 127.330 2.920 -0.002 -0.015 0.856 C5 C6 #11 O4 1 3 6 0 112.052 2.336 0.010 0.019 0.338 O4 C6 #11 C5 6 3 1 0 112.052 2.336 -0.007 -0.030 0.732 O3 C6 #11 O4 7 3 6 0 120.554 -3.871 -0.002 0.013 0.578 O4 C6 #11 O3 6 3 7 0 120.554 -3.871 -0.007 0.034 0.494 C6 O4 #13 H11 3 6 24 0 103.939 -8.009 -0.007 0.030 0.215 H11 O4 #13 C6 24 6 3 0 103.939 -8.009 -0.002 0.002 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1735 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 C2 #4 32 41 32 1 -1.852 0.013 0.178 O1 C1 C2 O2 #2 32 41 1 32 1.542 0.009 0.178 O2 C1 C2 O1 #1 32 41 1 32 -1.438 0.008 0.178 C5 C6 O3 O4 #13 1 3 7 6 -2.725 0.023 0.141 C5 C6 O4 O3 #12 1 3 6 7 2.337 0.017 0.141 O3 C6 O4 C5 #10 7 3 6 1 -2.516 0.020 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0901 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #3 C2 #4 N1 32 41 1 34 0 -162.557 0.054 0.000 0.600 0.000 O1 C1 #3 C2 #4 C3 32 41 1 1 0 -37.858 0.476 0.000 1.263 0.000 O1 C1 #3 C2 #4 H1 32 41 1 5 0 84.090 -0.037 0.000 0.000 -0.106 O2 C1 #3 C2 #4 N1 32 41 1 34 0 15.812 0.045 0.000 0.600 0.000 O2 C1 #3 C2 #4 C3 32 41 1 1 0 140.511 0.511 0.000 1.263 0.000 O2 C1 #3 C2 #4 H1 32 41 1 5 0 -97.541 -0.073 0.000 0.000 -0.106 C1 C2 #4 N1 #5 H2 41 1 34 36 0 89.654 0.123 0.000 0.000 0.250 C1 C2 #4 N1 #5 H3 41 1 34 36 0 -19.996 0.188 0.000 0.000 0.250 C1 C2 #4 N1 #5 H4 41 1 34 36 0 -138.069 0.198 0.000 0.000 0.250 C1 C2 #4 C3 #6 S1 41 1 1 15 0 -70.568 0.022 0.000 0.000 0.300 C1 C2 #4 C3 #6 H5 41 1 1 5 0 52.865 -0.005 0.000 0.000 -0.141 C1 C2 #4 C3 #6 H6 41 1 1 5 0 170.849 -0.008 0.000 0.000 -0.141 C2 C3 #6 S1 #7 S2 1 1 15 15 0 144.275 0.279 -1.438 0.263 0.501 N1 C2 #4 C3 #6 S1 34 1 1 15 0 52.635 0.011 0.000 0.000 0.300 N1 C2 #4 C3 #6 H5 34 1 1 5 0 176.067 0.001 0.692 -0.530 0.278 N1 C2 #4 C3 #6 H6 34 1 1 5 0 -65.949 0.052 0.692 -0.530 0.278 C3 C2 #4 N1 #5 H2 1 1 34 36 0 -36.191 0.064 0.000 0.000 0.187 C3 C2 #4 N1 #5 H3 1 1 34 36 0 -145.841 0.114 0.000 0.000 0.187 C3 C2 #4 N1 #5 H4 1 1 34 36 0 96.086 0.123 0.000 0.000 0.187 C3 S1 #7 S2 #8 C4 1 15 15 1 0 -74.959 -8.680 -1.663 -8.408 1.433 S1 C3 #6 C2 #4 H1 15 1 1 5 0 169.323 0.016 1.142 -0.644 0.367 S1 S2 #8 C4 #9 C5 15 15 1 1 0 -58.159 -0.907 -1.438 0.263 0.501 S1 S2 #8 C4 #9 H7 15 15 1 5 0 66.661 0.827 1.555 -0.323 0.456 S1 S2 #8 C4 #9 H8 15 15 1 5 0 -179.261 0.000 1.555 -0.323 0.456 S2 S1 #7 C3 #6 H5 15 15 1 5 0 21.099 1.791 1.555 -0.323 0.456 S2 S1 #7 C3 #6 H6 15 15 1 5 0 -95.646 0.676 1.555 -0.323 0.456 S2 C4 #9 C5 #10 C6 15 1 1 3 0 -176.109 0.003 0.000 0.000 0.300 S2 C4 #9 C5 #10 H9 15 1 1 5 0 64.843 0.292 1.142 -0.644 0.367 S2 C4 #9 C5 #10 H10 15 1 1 5 0 -56.783 0.436 1.142 -0.644 0.367 C4 C5 #10 C6 #11 O3 1 1 3 7 0 15.778 1.092 0.825 0.139 0.325 C4 C5 #10 C6 #11 O4 1 1 3 6 0 -167.163 0.004 -0.117 -0.333 0.202 C5 C6 #11 O4 #13 H11 1 3 6 24 0 175.622 0.021 -1.166 5.078 -0.545 C6 C5 #10 C4 #9 H7 3 1 1 5 0 60.352 -0.148 -0.256 0.058 0.000 C6 C5 #10 C4 #9 H8 3 1 1 5 0 -57.096 -0.157 -0.256 0.058 0.000 O3 C6 #11 C5 #10 H9 7 3 1 5 0 136.775 -0.318 0.659 -1.407 0.308 O3 C6 #11 C5 #10 H10 7 3 1 5 0 -105.347 -0.801 0.659 -1.407 0.308 O3 C6 #11 O4 #13 H11 7 3 6 24 0 -7.093 1.693 1.662 6.152 -0.058 O4 C6 #11 C5 #10 H9 6 3 1 5 0 -46.165 -0.283 0.000 -0.624 0.330 O4 C6 #11 C5 #10 H10 6 3 1 5 0 71.713 -0.532 0.000 -0.624 0.330 H1 C2 #4 N1 #5 H2 5 1 34 36 0 -155.871 0.090 0.000 0.000 0.259 H1 C2 #4 N1 #5 H3 5 1 34 36 0 94.478 0.160 0.000 0.000 0.259 H1 C2 #4 N1 #5 H4 5 1 34 36 0 -23.595 0.172 0.000 0.000 0.259 H1 C2 #4 C3 #6 H5 5 1 1 5 0 -67.244 -0.971 0.284 -1.386 0.314 H1 C2 #4 C3 #6 H6 5 1 1 5 0 50.740 -0.581 0.284 -1.386 0.314 H7 C4 #9 C5 #10 H9 5 1 1 5 0 -58.696 -0.796 0.284 -1.386 0.314 H7 C4 #9 C5 #10 H10 5 1 1 5 0 179.678 0.000 0.284 -1.386 0.314 H8 C4 #9 C5 #10 H9 5 1 1 5 0 -176.144 -0.003 0.284 -1.386 0.314 H8 C4 #9 C5 #10 H10 5 1 1 5 0 62.230 -0.876 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -5.6440 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -55.742 14.891 37.371 -22.480 -64.989 -5.644 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #5 O1 #1 3.640 -0.069 0.111 -0.180 51.812 3.767 0.072 N1 #5 O2 #2 2.496 4.463 6.510 -2.047 75.106 3.767 0.072 C3 #6 O1 #1 2.879 0.920 1.746 -0.825 -17.599 3.795 0.069 C3 #6 O2 #2 3.555 -0.054 0.157 -0.212 -14.302 3.795 0.069 S1 #7 O1 #1 3.653 -0.021 0.468 -0.489 18.562 4.075 0.120 S1 #7 O2 #2 4.024 -0.120 0.141 -0.261 16.871 4.075 0.120 S1 #7 C1 #3 3.357 0.775 1.880 -1.105 -15.234 4.198 0.129 S1 #7 N1 #5 3.099 2.231 3.988 -1.757 15.519 4.162 0.130 S2 #8 O1 #1 4.349 -0.105 0.052 -0.157 15.626 4.075 0.120 S2 #8 C1 #3 4.619 -0.101 0.037 -0.138 -14.819 4.198 0.129 S2 #8 C2 #4 4.326 -0.122 0.082 -0.205 -5.197 4.180 0.128 S2 #8 N1 #5 5.041 -0.063 0.010 -0.074 12.798 4.162 0.130 C4 #9 O1 #1 3.537 -0.051 0.167 -0.219 -19.164 3.795 0.069 C4 #9 C1 #3 4.230 -0.059 0.029 -0.088 16.169 3.961 0.068 C4 #9 C2 #4 4.535 -0.043 0.011 -0.054 6.614 3.938 0.068 C4 #9 C3 #6 3.618 -0.040 0.196 -0.236 3.592 3.938 0.068 C5 #10 O1 #1 3.564 -0.056 0.152 -0.208 -5.044 3.795 0.069 C5 #10 C1 #3 4.147 -0.063 0.038 -0.100 4.373 3.961 0.068 C5 #10 C3 #6 4.273 -0.056 0.023 -0.079 1.078 3.938 0.068 C5 #10 S1 #7 3.414 0.521 1.475 -0.955 -1.009 4.180 0.128 C6 #11 O1 #1 3.845 -0.068 0.063 -0.131 -50.563 3.823 0.068 C6 #11 S1 #7 4.793 -0.085 0.023 -0.108 -10.393 4.198 0.129 C6 #11 S2 #8 4.153 -0.129 0.148 -0.278 -8.980 4.198 0.129 O3 #12 S2 #8 4.634 -0.073 0.019 -0.091 9.294 4.040 0.113 O3 #12 C4 #9 2.818 1.000 1.843 -0.843 -11.386 3.747 0.067 O4 #13 C4 #9 3.671 -0.066 0.095 -0.162 -10.006 3.771 0.068 H1 #14 O1 #1 2.853 0.059 0.262 -0.203 0.000 3.368 0.034 H1 #14 O2 #2 2.850 0.061 0.265 -0.204 0.000 3.368 0.034 H1 #14 S1 #7 3.751 -0.040 0.080 -0.121 0.000 3.929 0.044 H2 #15 C1 #3 2.962 -0.007 0.125 -0.132 33.712 3.299 0.033 H2 #15 C3 #6 2.595 0.231 0.531 -0.300 9.744 3.276 0.033 H2 #15 S1 #7 2.525 -0.010 0.105 -0.115 -13.346 2.793 0.030 H2 #15 H1 #14 2.939 -0.019 0.011 -0.030 0.000 2.792 0.021 H3 #16 O2 #2 1.774 0.551 0.889 -0.337 -73.715 2.494 0.019 H3 #16 C1 #3 2.293 1.247 1.932 -0.685 43.332 3.299 0.033 H3 #16 C3 #6 3.265 -0.033 0.034 -0.068 7.776 3.276 0.033 H3 #16 H1 #14 2.523 -0.007 0.075 -0.082 0.000 2.792 0.021 H4 #17 C1 #3 3.331 -0.033 0.029 -0.062 30.035 3.299 0.033 H4 #17 C3 #6 3.084 -0.027 0.071 -0.098 8.225 3.276 0.033 H4 #17 H1 #14 2.299 0.072 0.222 -0.149 0.000 2.792 0.021 H5 #18 O1 #1 2.590 0.379 0.757 -0.378 0.000 3.368 0.034 H5 #18 C1 #3 2.768 0.345 0.665 -0.319 0.000 3.633 0.027 H5 #18 N1 #5 3.467 -0.029 0.042 -0.071 0.000 3.563 0.030 H5 #18 S2 #8 2.887 0.901 1.555 -0.654 0.000 3.929 0.044 H5 #18 C4 #9 3.107 0.025 0.171 -0.146 0.000 3.599 0.028 H5 #18 H1 #14 2.550 0.024 0.141 -0.116 0.000 2.970 0.022 H6 #19 C1 #3 3.506 -0.026 0.043 -0.069 0.000 3.633 0.027 H6 #19 N1 #5 2.808 0.226 0.505 -0.278 0.000 3.563 0.030 H6 #19 S2 #8 3.506 -0.004 0.183 -0.187 0.000 3.929 0.044 H6 #19 H1 #14 2.438 0.079 0.235 -0.156 0.000 2.970 0.022 H6 #19 H2 #15 2.896 -0.020 0.013 -0.033 0.000 2.792 0.021 H7 #20 O1 #1 2.790 0.104 0.338 -0.234 0.000 3.368 0.034 H7 #20 C1 #3 3.659 -0.027 0.025 -0.052 0.000 3.633 0.027 H7 #20 C3 #6 3.219 -0.004 0.113 -0.116 0.000 3.599 0.028 H7 #20 S1 #7 3.260 0.130 0.429 -0.299 0.000 3.929 0.044 H7 #20 C6 #11 2.743 0.392 0.730 -0.339 0.000 3.633 0.027 H7 #20 O3 #12 2.877 0.013 0.183 -0.170 0.000 3.280 0.036 H7 #20 H5 #18 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H8 #21 S1 #7 4.030 -0.043 0.032 -0.075 0.000 3.929 0.044 H8 #21 C6 #11 2.697 0.489 0.866 -0.378 0.000 3.633 0.027 H8 #21 O3 #12 2.650 0.180 0.469 -0.289 0.000 3.280 0.036 H9 #22 O1 #1 2.957 0.012 0.173 -0.161 0.000 3.368 0.034 H9 #22 C1 #3 3.298 -0.011 0.092 -0.103 0.000 3.633 0.027 H9 #22 C3 #6 3.776 -0.026 0.015 -0.041 0.000 3.599 0.028 H9 #22 S1 #7 2.944 0.703 1.280 -0.577 0.000 3.929 0.044 H9 #22 S2 #8 3.074 0.381 0.819 -0.437 0.000 3.929 0.044 H9 #22 O3 #12 3.182 -0.035 0.053 -0.088 0.000 3.280 0.036 H9 #22 O4 #13 2.515 0.492 0.923 -0.431 0.000 3.325 0.035 H9 #22 H7 #20 2.518 0.036 0.163 -0.126 0.000 2.970 0.022 H9 #22 H8 #21 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #23 S1 #7 3.750 -0.040 0.080 -0.121 0.000 3.929 0.044 H10 #23 S2 #8 3.005 0.533 1.039 -0.506 0.000 3.929 0.044 H10 #23 O3 #12 3.035 -0.024 0.096 -0.120 0.000 3.280 0.036 H10 #23 O4 #13 2.707 0.152 0.420 -0.268 0.000 3.325 0.035 H10 #23 H7 #20 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H10 #23 H8 #21 2.521 0.035 0.161 -0.125 0.000 2.970 0.022 H11 #24 C5 #10 3.177 -0.032 0.049 -0.081 2.354 3.276 0.033 H11 #24 O3 #12 2.210 -0.007 0.067 -0.073 -31.412 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2,5-TRIHYDROXY-2,5-DIMETHYLPHOSPHOLANE 1-OXIDE 981051408 New Structure Name/Conformational Index: CUVGAB RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO2 O1 #2 OPO O2 #3 OP O3 #4 OR O4 #5 OR C1 #6 CR C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 CR C6 #11 CR H1 #12 HOP H3 #13 HOR H4 #14 HOR H21 #15 HC H22 #16 HC H31 #17 HC H32 #18 HC H51 #19 HC H52 #20 HC H53 #21 HC H61 #22 HC H62 #23 HC H63 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 6 O4 #5 6 C1 #6 1 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 1 C6 #11 1 H1 #12 24 H3 #13 21 H4 #14 21 H21 #15 5 H22 #16 5 H31 #17 5 H32 #18 5 H51 #19 5 H52 #20 5 H53 #21 5 H61 #22 5 H62 #23 5 H63 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H3 #13 0.000 H4 #14 0.000 H21 #15 0.000 H22 #16 0.000 H31 #17 0.000 H32 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 H61 #22 0.000 H62 #23 0.000 H63 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 0.971 O1 #2 -0.771 O2 #3 -0.700 O3 #4 -0.680 O4 #5 -0.680 C1 #6 0.280 C2 #7 0.000 C3 #8 0.000 C4 #9 0.280 C5 #10 0.000 C6 #11 0.000 H1 #12 0.500 H3 #13 0.400 H4 #14 0.400 H21 #15 0.000 H22 #16 0.000 H31 #17 0.000 H32 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 H61 #22 0.000 H62 #23 0.000 H63 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 78.85252 Bond Stretching 1.57859 Angle Bending 12.49778 Out-of-Plane Bending 0.00000 Stretch-Bend -0.48792 Bond Torsion Rotatable Bonds -3.47302 Ring Bonds 6.18949 Total Torsion 2.71647 Nonbonded vdW Repulsion 25.19219 vdW Attraction -18.88348 Net vdW 6.30871 Electrostatic 56.23889 RMS gradient = 2.59E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 6 0 1.617 1.630 -0.013 0.061 5.243 P1 #1 O2 #3 25 32 0 1.496 1.510 -0.014 0.120 8.296 P1 #1 C1 #6 25 1 0 1.817 1.810 0.007 0.010 2.980 P1 #1 C4 #9 25 1 0 1.817 1.810 0.007 0.011 2.980 O1 #2 H1 #12 6 24 0 0.980 0.981 -0.001 0.000 7.403 O3 #4 C1 #6 6 1 0 1.440 1.418 0.022 0.169 5.047 O3 #4 H3 #13 6 21 0 0.982 0.972 0.010 0.053 7.794 O4 #5 C4 #9 6 1 0 1.437 1.418 0.019 0.132 5.047 O4 #5 H4 #14 6 21 0 0.980 0.972 0.008 0.039 7.794 C1 #6 C2 #7 1 1 0 1.541 1.508 0.033 0.310 4.258 C1 #6 C5 #10 1 1 0 1.515 1.508 0.007 0.014 4.258 C2 #7 C3 #8 1 1 0 1.542 1.508 0.034 0.334 4.258 C2 #7 H21 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #7 H22 #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #8 C4 #9 1 1 0 1.540 1.508 0.032 0.289 4.258 C3 #8 H31 #17 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #8 H32 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #9 C6 #11 1 1 0 1.516 1.508 0.008 0.018 4.258 C5 #10 H51 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #10 H52 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #10 H53 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #11 H61 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #11 H62 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #11 H63 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.5786 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 112.829 109.688 3.141 0.318 1.501 O1 P1 #1 C1 6 25 1 0 104.079 98.288 5.791 0.983 1.394 O1 P1 #1 C4 6 25 1 0 107.453 98.288 9.165 2.402 1.394 O2 P1 #1 C1 32 25 1 0 119.296 107.891 11.405 3.113 1.186 O2 P1 #1 C4 32 25 1 0 114.646 107.891 6.755 1.131 1.186 C1 P1 #1 C4 1 25 1 0 96.759 99.158 -2.399 0.138 1.072 P1 O1 #2 H1 25 6 24 0 113.151 118.533 -5.382 0.400 0.607 C1 O3 #4 H3 1 6 21 0 106.610 106.503 0.107 0.000 0.793 C4 O4 #5 H4 1 6 21 0 107.333 106.503 0.830 0.012 0.793 P1 C1 #6 O3 25 1 6 0 107.449 103.598 3.851 0.371 1.171 P1 C1 #6 C2 25 1 1 0 104.719 112.356 -7.637 1.081 0.803 P1 C1 #6 C5 25 1 1 0 114.756 112.356 2.400 0.100 0.803 O3 C1 #6 C2 6 1 1 0 108.364 108.133 0.231 0.001 0.992 O3 C1 #6 C5 6 1 1 0 108.455 108.133 0.322 0.002 0.992 C2 C1 #6 C5 1 1 1 0 112.803 109.608 3.195 0.186 0.851 C1 C2 #7 C3 1 1 1 0 106.735 109.608 -2.873 0.157 0.851 C1 C2 #7 H21 1 1 5 0 111.757 110.549 1.208 0.020 0.636 C1 C2 #7 H22 1 1 5 0 110.490 110.549 -0.059 0.000 0.636 C3 C2 #7 H21 1 1 5 0 110.188 110.549 -0.361 0.002 0.636 C3 C2 #7 H22 1 1 5 0 109.089 110.549 -1.460 0.030 0.636 H21 C2 #7 H22 5 1 5 0 108.550 108.836 -0.286 0.001 0.516 C2 C3 #8 C4 1 1 1 0 106.585 109.608 -3.023 0.174 0.851 C2 C3 #8 H31 1 1 5 0 109.148 110.549 -1.401 0.028 0.636 C2 C3 #8 H32 1 1 5 0 110.165 110.549 -0.384 0.002 0.636 C4 C3 #8 H31 1 1 5 0 110.516 110.549 -0.033 0.000 0.636 C4 C3 #8 H32 1 1 5 0 111.766 110.549 1.217 0.020 0.636 H31 C3 #8 H32 5 1 5 0 108.628 108.836 -0.208 0.000 0.516 P1 C4 #9 O4 25 1 6 0 106.717 103.598 3.119 0.244 1.171 P1 C4 #9 C3 25 1 1 0 104.688 112.356 -7.668 1.091 0.803 P1 C4 #9 C6 25 1 1 0 115.411 112.356 3.055 0.161 0.803 O4 C4 #9 C3 6 1 1 0 108.687 108.133 0.554 0.007 0.992 O4 C4 #9 C6 6 1 1 0 108.127 108.133 -0.006 0.000 0.992 C3 C4 #9 C6 1 1 1 0 112.885 109.608 3.277 0.196 0.851 C1 C5 #10 H51 1 1 5 0 110.323 110.549 -0.226 0.001 0.636 C1 C5 #10 H52 1 1 5 0 111.355 110.549 0.806 0.009 0.636 C1 C5 #10 H53 1 1 5 0 111.154 110.549 0.605 0.005 0.636 H51 C5 #10 H52 5 1 5 0 107.866 108.836 -0.970 0.011 0.516 H51 C5 #10 H53 5 1 5 0 107.059 108.836 -1.777 0.036 0.516 H52 C5 #10 H53 5 1 5 0 108.932 108.836 0.096 0.000 0.516 C4 C6 #11 H61 1 1 5 0 111.095 110.549 0.546 0.004 0.636 C4 C6 #11 H62 1 1 5 0 110.330 110.549 -0.219 0.001 0.636 C4 C6 #11 H63 1 1 5 0 111.556 110.549 1.007 0.014 0.636 H61 C6 #11 H62 5 1 5 0 107.055 108.836 -1.781 0.036 0.516 H61 C6 #11 H63 5 1 5 0 108.763 108.836 -0.073 0.000 0.516 H62 C6 #11 H63 5 1 5 0 107.881 108.836 -0.955 0.010 0.516 TOTAL ANGLE STRAIN ENERGY = 12.4978 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 112.829 3.141 -0.013 -0.030 0.300 O2 P1 #1 O1 32 25 6 0 112.829 3.141 -0.014 -0.033 0.300 O1 P1 #1 C1 6 25 1 0 104.079 5.791 -0.013 -0.055 0.300 C1 P1 #1 O1 1 25 6 0 104.079 5.791 0.007 0.030 0.300 O1 P1 #1 C4 6 25 1 0 107.453 9.165 -0.013 -0.087 0.300 C4 P1 #1 O1 1 25 6 0 107.453 9.165 0.007 0.050 0.300 O2 P1 #1 C1 32 25 1 0 119.296 11.405 -0.014 -0.120 0.300 C1 P1 #1 O2 1 25 32 0 119.296 11.405 0.007 0.059 0.300 O2 P1 #1 C4 32 25 1 0 114.646 6.755 -0.014 -0.071 0.300 C4 P1 #1 O2 1 25 32 0 114.646 6.755 0.007 0.037 0.300 C1 P1 #1 C4 1 25 1 0 96.759 -2.399 0.007 -0.012 0.300 C4 P1 #1 C1 1 25 1 0 96.759 -2.399 0.007 -0.013 0.300 P1 O1 #2 H1 25 6 24 0 113.151 -5.382 -0.013 0.060 0.350 H1 O1 #2 P1 24 6 25 0 113.151 -5.382 -0.001 0.001 0.050 C1 O3 #4 H3 1 6 21 0 106.610 0.107 0.022 0.002 0.256 H3 O3 #4 C1 21 6 1 0 106.610 0.107 0.010 0.000 0.143 C4 O4 #5 H4 1 6 21 0 107.333 0.830 0.019 0.010 0.256 H4 O4 #5 C4 21 6 1 0 107.333 0.830 0.008 0.002 0.143 P1 C1 #6 O3 25 1 6 0 107.449 3.851 0.007 0.033 0.500 O3 C1 #6 P1 6 1 25 0 107.449 3.851 0.022 0.064 0.300 P1 C1 #6 C2 25 1 1 0 104.719 -7.637 0.007 -0.066 0.500 C2 C1 #6 P1 1 1 25 0 104.719 -7.637 0.033 -0.189 0.300 P1 C1 #6 C5 25 1 1 0 114.756 2.400 0.007 0.021 0.500 C5 C1 #6 P1 1 1 25 0 114.756 2.400 0.007 0.013 0.300 O3 C1 #6 C2 6 1 1 0 108.364 0.231 0.022 0.005 0.417 C2 C1 #6 O3 1 1 6 0 108.364 0.231 0.033 0.003 0.173 O3 C1 #6 C5 6 1 1 0 108.455 0.322 0.022 0.007 0.417 C5 C1 #6 O3 1 1 6 0 108.455 0.322 0.007 0.001 0.173 C2 C1 #6 C5 1 1 1 0 112.803 3.195 0.033 0.054 0.206 C5 C1 #6 C2 1 1 1 0 112.803 3.195 0.007 0.011 0.206 C1 C2 #7 C3 1 1 1 0 106.735 -2.873 0.033 -0.049 0.206 C3 C2 #7 C1 1 1 1 0 106.735 -2.873 0.034 -0.051 0.206 C1 C2 #7 H21 1 1 5 0 111.757 1.208 0.033 0.023 0.227 H21 C2 #7 C1 5 1 1 0 111.757 1.208 0.002 0.000 0.070 C1 C2 #7 H22 1 1 5 0 110.490 -0.059 0.033 -0.001 0.227 H22 C2 #7 C1 5 1 1 0 110.490 -0.059 0.003 0.000 0.070 C3 C2 #7 H21 1 1 5 0 110.188 -0.361 0.034 -0.007 0.227 H21 C2 #7 C3 5 1 1 0 110.188 -0.361 0.002 0.000 0.070 C3 C2 #7 H22 1 1 5 0 109.089 -1.460 0.034 -0.028 0.227 H22 C2 #7 C3 5 1 1 0 109.089 -1.460 0.003 -0.001 0.070 H21 C2 #7 H22 5 1 5 0 108.550 -0.286 0.002 0.000 0.115 H22 C2 #7 H21 5 1 5 0 108.550 -0.286 0.003 0.000 0.115 C2 C3 #8 C4 1 1 1 0 106.585 -3.023 0.034 -0.053 0.206 C4 C3 #8 C2 1 1 1 0 106.585 -3.023 0.032 -0.050 0.206 C2 C3 #8 H31 1 1 5 0 109.148 -1.401 0.034 -0.027 0.227 H31 C3 #8 C2 5 1 1 0 109.148 -1.401 0.003 -0.001 0.070 C2 C3 #8 H32 1 1 5 0 110.165 -0.384 0.034 -0.007 0.227 H32 C3 #8 C2 5 1 1 0 110.165 -0.384 0.002 0.000 0.070 C4 C3 #8 H31 1 1 5 0 110.516 -0.033 0.032 -0.001 0.227 H31 C3 #8 C4 5 1 1 0 110.516 -0.033 0.003 0.000 0.070 C4 C3 #8 H32 1 1 5 0 111.766 1.217 0.032 0.022 0.227 H32 C3 #8 C4 5 1 1 0 111.766 1.217 0.002 0.000 0.070 H31 C3 #8 H32 5 1 5 0 108.628 -0.208 0.003 0.000 0.115 H32 C3 #8 H31 5 1 5 0 108.628 -0.208 0.002 0.000 0.115 P1 C4 #9 O4 25 1 6 0 106.717 3.119 0.007 0.028 0.500 O4 C4 #9 P1 6 1 25 0 106.717 3.119 0.019 0.046 0.300 P1 C4 #9 C3 25 1 1 0 104.688 -7.668 0.007 -0.070 0.500 C3 C4 #9 P1 1 1 25 0 104.688 -7.668 0.032 -0.183 0.300 P1 C4 #9 C6 25 1 1 0 115.411 3.055 0.007 0.028 0.500 C6 C4 #9 P1 1 1 25 0 115.411 3.055 0.008 0.018 0.300 O4 C4 #9 C3 6 1 1 0 108.687 0.554 0.019 0.011 0.417 C3 C4 #9 O4 1 1 6 0 108.687 0.554 0.032 0.008 0.173 O4 C4 #9 C6 6 1 1 0 108.127 -0.006 0.019 0.000 0.417 C6 C4 #9 O4 1 1 6 0 108.127 -0.006 0.008 0.000 0.173 C3 C4 #9 C6 1 1 1 0 112.885 3.277 0.032 0.054 0.206 C6 C4 #9 C3 1 1 1 0 112.885 3.277 0.008 0.013 0.206 C1 C5 #10 H51 1 1 5 0 110.323 -0.226 0.007 -0.001 0.227 H51 C5 #10 C1 5 1 1 0 110.323 -0.226 0.002 0.000 0.070 C1 C5 #10 H52 1 1 5 0 111.355 0.806 0.007 0.003 0.227 H52 C5 #10 C1 5 1 1 0 111.355 0.806 0.001 0.000 0.070 C1 C5 #10 H53 1 1 5 0 111.154 0.605 0.007 0.002 0.227 H53 C5 #10 C1 5 1 1 0 111.154 0.605 0.002 0.000 0.070 H51 C5 #10 H52 5 1 5 0 107.866 -0.970 0.002 -0.001 0.115 H52 C5 #10 H51 5 1 5 0 107.866 -0.970 0.001 0.000 0.115 H51 C5 #10 H53 5 1 5 0 107.059 -1.777 0.002 -0.001 0.115 H53 C5 #10 H51 5 1 5 0 107.059 -1.777 0.002 -0.001 0.115 H52 C5 #10 H53 5 1 5 0 108.932 0.096 0.001 0.000 0.115 H53 C5 #10 H52 5 1 5 0 108.932 0.096 0.002 0.000 0.115 C4 C6 #11 H61 1 1 5 0 111.095 0.546 0.008 0.002 0.227 H61 C6 #11 C4 5 1 1 0 111.095 0.546 0.002 0.000 0.070 C4 C6 #11 H62 1 1 5 0 110.330 -0.219 0.008 -0.001 0.227 H62 C6 #11 C4 5 1 1 0 110.330 -0.219 0.002 0.000 0.070 C4 C6 #11 H63 1 1 5 0 111.556 1.007 0.008 0.004 0.227 H63 C6 #11 C4 5 1 1 0 111.556 1.007 0.001 0.000 0.070 H61 C6 #11 H62 5 1 5 0 107.055 -1.781 0.002 -0.001 0.115 H62 C6 #11 H61 5 1 5 0 107.055 -1.781 0.002 -0.001 0.115 H61 C6 #11 H63 5 1 5 0 108.763 -0.073 0.002 0.000 0.115 H63 C6 #11 H61 5 1 5 0 108.763 -0.073 0.001 0.000 0.115 H62 C6 #11 H63 5 1 5 0 107.881 -0.955 0.002 -0.001 0.115 H63 C6 #11 H62 5 1 5 0 107.881 -0.955 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4879 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #6 O3 #4 H3 25 1 6 21 0 20.681 0.147 0.000 0.000 0.200 P1 C1 #6 C2 #7 C3 25 1 1 1 5 36.681 0.388 0.200 -0.800 1.500 P1 C1 #6 C2 #7 H21 25 1 1 5 0 157.211 0.093 0.000 0.000 0.295 P1 C1 #6 C2 #7 H22 25 1 1 5 0 -81.804 0.086 0.000 0.000 0.295 P1 C1 #6 C5 #10 H51 25 1 1 5 0 -60.580 0.000 0.000 0.000 0.295 P1 C1 #6 C5 #10 H52 25 1 1 5 0 59.161 0.000 0.000 0.000 0.295 P1 C1 #6 C5 #10 H53 25 1 1 5 0 -179.183 0.000 0.000 0.000 0.295 P1 C4 #9 O4 #5 H4 25 1 6 21 0 34.634 0.076 0.000 0.000 0.200 P1 C4 #9 C3 #8 C2 25 1 1 1 5 37.298 0.356 0.200 -0.800 1.500 P1 C4 #9 C3 #8 H31 25 1 1 5 0 -81.183 0.082 0.000 0.000 0.295 P1 C4 #9 C3 #8 H32 25 1 1 5 0 157.710 0.090 0.000 0.000 0.295 P1 C4 #9 C6 #11 H61 25 1 1 5 0 -177.218 0.002 0.000 0.000 0.295 P1 C4 #9 C6 #11 H62 25 1 1 5 0 -58.653 0.000 0.000 0.000 0.295 P1 C4 #9 C6 #11 H63 25 1 1 5 0 61.243 0.000 0.000 0.000 0.295 O1 P1 #1 C1 #6 O3 6 25 1 6 0 -7.883 0.287 0.000 0.000 0.300 O1 P1 #1 C1 #6 C2 6 25 1 1 0 -122.973 0.298 0.000 0.000 0.300 O1 P1 #1 C1 #6 C5 6 25 1 1 0 112.805 0.289 0.000 0.000 0.300 O1 P1 #1 C4 #9 O4 6 25 1 6 0 -151.718 0.137 0.000 0.000 0.300 O1 P1 #1 C4 #9 C3 6 25 1 1 0 93.159 0.175 0.000 0.000 0.300 O1 P1 #1 C4 #9 C6 6 25 1 1 0 -31.564 0.138 0.000 0.000 0.300 O2 P1 #1 O1 #2 H1 32 25 6 24 0 -41.804 -6.561 -5.891 -3.332 0.290 O2 P1 #1 C1 #6 O3 32 25 1 6 0 -134.708 0.258 0.000 0.000 0.300 O2 P1 #1 C1 #6 C2 32 25 1 1 0 110.202 0.458 0.000 0.288 0.218 O2 P1 #1 C1 #6 C5 32 25 1 1 0 -14.021 0.207 0.000 0.288 0.218 O2 P1 #1 C4 #9 O4 32 25 1 6 0 -25.439 0.185 0.000 0.000 0.300 O2 P1 #1 C4 #9 C3 32 25 1 1 0 -140.562 0.277 0.000 0.288 0.218 O2 P1 #1 C4 #9 C6 32 25 1 1 0 94.715 0.422 0.000 0.288 0.218 O3 C1 #6 P1 #1 C4 6 1 25 1 0 102.060 0.239 0.000 0.000 0.300 O3 C1 #6 C2 #7 C3 6 1 1 1 0 -77.768 1.357 -0.688 1.757 0.477 O3 C1 #6 C2 #7 H21 6 1 1 5 0 42.763 -0.020 -0.654 1.072 0.279 O3 C1 #6 C2 #7 H22 6 1 1 5 0 163.747 0.118 -0.654 1.072 0.279 O3 C1 #6 C5 #10 H51 6 1 1 5 0 59.553 0.304 -0.654 1.072 0.279 O3 C1 #6 C5 #10 H52 6 1 1 5 0 179.293 0.000 -0.654 1.072 0.279 O3 C1 #6 C5 #10 H53 6 1 1 5 0 -59.051 0.293 -0.654 1.072 0.279 O4 C4 #9 P1 #1 C1 6 1 25 1 0 101.182 0.233 0.000 0.000 0.300 O4 C4 #9 C3 #8 C2 6 1 1 1 0 -76.441 1.319 -0.688 1.757 0.477 O4 C4 #9 C3 #8 H31 6 1 1 5 0 165.078 0.101 -0.654 1.072 0.279 O4 C4 #9 C3 #8 H32 6 1 1 5 0 43.971 0.001 -0.654 1.072 0.279 O4 C4 #9 C6 #11 H61 6 1 1 5 0 -57.838 0.268 -0.654 1.072 0.279 O4 C4 #9 C6 #11 H62 6 1 1 5 0 60.728 0.329 -0.654 1.072 0.279 O4 C4 #9 C6 #11 H63 6 1 1 5 0 -179.377 0.000 -0.654 1.072 0.279 C1 P1 #1 O1 #2 H1 1 25 6 24 0 -172.567 0.024 0.000 0.000 0.650 C1 P1 #1 C4 #9 C3 1 25 1 1 5 -13.941 0.219 0.000 0.000 0.251 C1 P1 #1 C4 #9 C6 1 25 1 1 0 -138.664 0.091 0.000 -0.207 0.232 C1 C2 #7 C3 #8 C4 1 1 1 1 5 -49.008 -0.102 0.144 -0.547 1.126 C1 C2 #7 C3 #8 H31 1 1 1 5 0 70.367 -0.113 0.639 -0.630 0.264 C1 C2 #7 C3 #8 H32 1 1 1 5 0 -170.443 0.003 0.639 -0.630 0.264 C2 C1 #6 P1 #1 C4 1 1 25 1 5 -13.029 0.223 0.000 0.000 0.251 C2 C1 #6 O3 #4 H3 1 1 6 21 0 133.323 0.352 0.000 0.270 0.237 C2 C1 #6 C5 #10 H51 1 1 1 5 0 179.592 0.000 0.639 -0.630 0.264 C2 C1 #6 C5 #10 H52 1 1 1 5 0 -60.667 -0.003 0.639 -0.630 0.264 C2 C1 #6 C5 #10 H53 1 1 1 5 0 60.989 -0.007 0.639 -0.630 0.264 C2 C3 #8 C4 #9 C6 1 1 1 1 0 163.607 0.114 0.103 0.681 0.332 C3 C2 #7 C1 #6 C5 1 1 1 1 0 162.140 0.134 0.103 0.681 0.332 C3 C4 #9 O4 #5 H4 1 1 6 21 0 147.032 0.217 0.000 0.270 0.237 C3 C4 #9 C6 #11 H61 1 1 1 5 0 62.436 -0.027 0.639 -0.630 0.264 C3 C4 #9 C6 #11 H62 1 1 1 5 0 -178.998 0.000 0.639 -0.630 0.264 C3 C4 #9 C6 #11 H63 1 1 1 5 0 -59.103 0.020 0.639 -0.630 0.264 C4 P1 #1 O1 #2 H1 1 25 6 24 0 85.543 0.250 0.000 0.000 0.650 C4 P1 #1 C1 #6 C5 1 25 1 1 0 -137.252 0.092 0.000 -0.207 0.232 C4 C3 #8 C2 #7 H21 1 1 1 5 0 -170.538 0.003 0.639 -0.630 0.264 C4 C3 #8 C2 #7 H22 1 1 1 5 0 70.389 -0.113 0.639 -0.630 0.264 C5 C1 #6 O3 #4 H3 1 1 6 21 0 -103.906 0.452 0.000 0.270 0.237 C5 C1 #6 C2 #7 H21 1 1 1 5 0 -77.329 -0.159 0.639 -0.630 0.264 C5 C1 #6 C2 #7 H22 1 1 1 5 0 43.655 0.296 0.639 -0.630 0.264 C6 C4 #9 O4 #5 H4 1 1 6 21 0 -90.100 0.389 0.000 0.270 0.237 C6 C4 #9 C3 #8 H31 1 1 1 5 0 45.126 0.267 0.639 -0.630 0.264 C6 C4 #9 C3 #8 H32 1 1 1 5 0 -75.981 -0.153 0.639 -0.630 0.264 H21 C2 #7 C3 #8 H31 5 1 1 5 0 -51.164 -0.593 0.284 -1.386 0.314 H21 C2 #7 C3 #8 H32 5 1 1 5 0 68.026 -0.983 0.284 -1.386 0.314 H22 C2 #7 C3 #8 H31 5 1 1 5 0 -170.237 -0.018 0.284 -1.386 0.314 H22 C2 #7 C3 #8 H32 5 1 1 5 0 -51.047 -0.590 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 2.7165 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 59.075 6.309 25.192 -18.883 56.239 -3.473 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O1 #2 2.657 1.258 2.268 -1.010 48.249 3.558 0.076 O3 #4 O2 #3 3.872 -0.064 0.029 -0.093 30.223 3.590 0.076 O4 #5 O1 #2 3.923 -0.059 0.021 -0.080 32.871 3.558 0.076 O4 #5 O2 #3 2.918 0.340 0.926 -0.585 39.949 3.590 0.076 C1 #6 O4 #5 3.477 -0.043 0.188 -0.231 -13.445 3.771 0.068 C2 #7 O1 #2 3.741 -0.068 0.075 -0.143 0.000 3.771 0.068 C2 #7 O2 #3 3.730 -0.069 0.086 -0.155 0.000 3.795 0.069 C2 #7 O4 #5 3.008 0.423 1.011 -0.588 0.000 3.771 0.068 C3 #8 O1 #2 3.479 -0.043 0.187 -0.230 0.000 3.771 0.068 C3 #8 O2 #3 3.900 -0.067 0.049 -0.115 0.000 3.795 0.069 C3 #8 O3 #4 3.023 0.388 0.958 -0.570 0.000 3.771 0.068 C4 #9 O3 #4 3.499 -0.047 0.174 -0.221 -13.361 3.771 0.068 C5 #10 O1 #2 3.758 -0.068 0.071 -0.139 0.000 3.771 0.068 C5 #10 O2 #3 3.201 0.134 0.552 -0.418 0.000 3.795 0.069 C5 #10 C3 #8 3.831 -0.066 0.096 -0.162 0.000 3.938 0.068 C5 #10 C4 #9 3.987 -0.067 0.058 -0.125 0.000 3.938 0.068 C6 #11 O1 #2 3.062 0.309 0.834 -0.526 0.000 3.771 0.068 C6 #11 O2 #3 3.686 -0.067 0.100 -0.167 0.000 3.795 0.069 C6 #11 C1 #6 4.004 -0.067 0.055 -0.122 0.000 3.938 0.068 C6 #11 C2 #7 3.833 -0.066 0.095 -0.162 0.000 3.938 0.068 H1 #12 C4 #9 3.173 -0.032 0.050 -0.081 10.819 3.276 0.033 H1 #12 C6 #11 3.103 -0.029 0.066 -0.094 0.000 3.276 0.033 H3 #13 P1 #1 2.443 0.731 1.463 -0.732 38.803 3.174 0.067 H3 #13 O1 #2 1.923 0.173 0.364 -0.191 -51.931 2.469 0.019 H3 #13 C2 #7 3.127 -0.030 0.060 -0.090 0.000 3.276 0.033 H3 #13 C3 #8 3.418 -0.031 0.019 -0.050 0.000 3.276 0.033 H3 #13 C4 #9 3.539 -0.028 0.012 -0.040 10.364 3.276 0.033 H3 #13 C5 #10 2.905 0.002 0.147 -0.145 0.000 3.276 0.033 H4 #14 P1 #1 2.509 0.486 1.103 -0.617 37.802 3.174 0.067 H4 #14 O2 #3 2.296 -0.011 0.053 -0.064 -39.638 2.494 0.019 H4 #14 C2 #7 3.562 -0.027 0.011 -0.038 0.000 3.276 0.033 H4 #14 C3 #8 3.199 -0.033 0.045 -0.077 0.000 3.276 0.033 H4 #14 C6 #11 2.793 0.047 0.234 -0.187 0.000 3.276 0.033 H21 #15 P1 #1 3.636 -0.055 0.031 -0.086 0.000 3.449 0.061 H21 #15 O3 #4 2.574 0.354 0.726 -0.371 0.000 3.325 0.035 H21 #15 C4 #9 3.434 -0.025 0.051 -0.076 0.000 3.599 0.028 H21 #15 C5 #10 2.964 0.096 0.295 -0.198 0.000 3.599 0.028 H22 #16 P1 #1 3.053 0.007 0.275 -0.268 0.000 3.449 0.061 H22 #16 O3 #4 3.358 -0.035 0.031 -0.066 0.000 3.325 0.035 H22 #16 O4 #5 2.751 0.109 0.351 -0.242 0.000 3.325 0.035 H22 #16 C4 #9 2.775 0.298 0.601 -0.303 0.000 3.599 0.028 H22 #16 C5 #10 2.690 0.456 0.825 -0.369 0.000 3.599 0.028 H31 #17 P1 #1 3.046 0.010 0.283 -0.272 0.000 3.449 0.061 H31 #17 O1 #2 3.344 -0.035 0.033 -0.068 0.000 3.325 0.035 H31 #17 O3 #4 2.770 0.094 0.325 -0.231 0.000 3.325 0.035 H31 #17 O4 #5 3.361 -0.035 0.031 -0.066 0.000 3.325 0.035 H31 #17 C1 #6 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H31 #17 C6 #11 2.701 0.432 0.792 -0.360 0.000 3.599 0.028 H31 #17 H21 #15 2.448 0.073 0.224 -0.152 0.000 2.970 0.022 H31 #17 H22 #16 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H32 #18 P1 #1 3.636 -0.055 0.031 -0.086 0.000 3.449 0.061 H32 #18 O4 #5 2.586 0.331 0.691 -0.360 0.000 3.325 0.035 H32 #18 C1 #6 3.437 -0.026 0.050 -0.076 0.000 3.599 0.028 H32 #18 C6 #11 2.954 0.103 0.306 -0.203 0.000 3.599 0.028 H32 #18 H21 #15 2.569 0.018 0.129 -0.111 0.000 2.970 0.022 H32 #18 H22 #16 2.446 0.074 0.227 -0.152 0.000 2.970 0.022 H51 #19 P1 #1 3.028 0.021 0.304 -0.283 0.000 3.449 0.061 H51 #19 O1 #2 3.639 -0.028 0.011 -0.039 0.000 3.325 0.035 H51 #19 O2 #3 3.198 -0.030 0.066 -0.097 0.000 3.368 0.034 H51 #19 O3 #4 2.651 0.222 0.529 -0.307 0.000 3.325 0.035 H51 #19 C2 #7 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028 H51 #19 H3 #13 2.851 -0.021 0.016 -0.037 0.000 2.792 0.021 H52 #20 P1 #1 3.031 0.019 0.300 -0.281 0.000 3.449 0.061 H52 #20 O2 #3 3.010 -0.004 0.140 -0.143 0.000 3.368 0.034 H52 #20 O3 #4 3.362 -0.035 0.031 -0.066 0.000 3.325 0.035 H52 #20 C2 #7 2.818 0.237 0.511 -0.274 0.000 3.599 0.028 H52 #20 H22 #16 2.524 0.034 0.158 -0.124 0.000 2.970 0.022 H53 #21 P1 #1 3.777 -0.048 0.019 -0.067 0.000 3.449 0.061 H53 #21 O3 #4 2.659 0.211 0.511 -0.301 0.000 3.325 0.035 H53 #21 C2 #7 2.818 0.237 0.512 -0.274 0.000 3.599 0.028 H53 #21 H21 #15 2.824 -0.019 0.041 -0.060 0.000 2.970 0.022 H53 #21 H22 #16 2.984 -0.022 0.020 -0.042 0.000 2.970 0.022 H61 #22 P1 #1 3.785 -0.048 0.018 -0.066 0.000 3.449 0.061 H61 #22 O4 #5 2.642 0.235 0.549 -0.314 0.000 3.325 0.035 H61 #22 C3 #8 2.830 0.222 0.489 -0.267 0.000 3.599 0.028 H61 #22 H31 #17 3.022 -0.021 0.017 -0.039 0.000 2.970 0.022 H61 #22 H32 #18 2.822 -0.019 0.041 -0.060 0.000 2.970 0.022 H62 #23 P1 #1 3.026 0.022 0.306 -0.284 0.000 3.449 0.061 H62 #23 O1 #2 3.189 -0.033 0.060 -0.093 0.000 3.325 0.035 H62 #23 O2 #3 3.483 -0.033 0.022 -0.055 0.000 3.368 0.034 H62 #23 O4 #5 2.653 0.219 0.524 -0.305 0.000 3.325 0.035 H62 #23 C3 #8 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H62 #23 H1 #12 2.913 -0.020 0.012 -0.032 0.000 2.792 0.021 H62 #23 H4 #14 2.690 -0.020 0.034 -0.054 0.000 2.792 0.021 H63 #24 P1 #1 3.066 0.001 0.262 -0.261 0.000 3.449 0.061 H63 #24 O1 #2 2.757 0.104 0.343 -0.239 0.000 3.325 0.035 H63 #24 O4 #5 3.358 -0.035 0.031 -0.066 0.000 3.325 0.035 H63 #24 C3 #8 2.810 0.247 0.526 -0.279 0.000 3.599 0.028 H63 #24 H1 #12 2.813 -0.021 0.019 -0.040 0.000 2.792 0.021 H63 #24 H31 #17 2.522 0.035 0.160 -0.125 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-METHYLHYDRAZINIUM TRIFLUOROACETATE (AT 150 DEG.K) 981051408 New Structure Name/Conformational Index: CUVJOS ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR N2 #2 NR+ C3 #3 CR H11 #4 HNR H21 #5 HNR H12 #6 HNR+ H22 #7 HNR+ H13 #8 HC H23 #9 HC H33 #10 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 8 N2 #2 34 C3 #3 1 H11 #4 23 H21 #5 23 H12 #6 36 H22 #7 36 H13 #8 5 H23 #9 5 H33 #10 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 1.000 C3 #3 0.000 H11 #4 0.000 H21 #5 0.000 H12 #6 0.000 H22 #7 0.000 H13 #8 0.000 H23 #9 0.000 H33 #10 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.482 N2 #2 -0.641 C3 #3 0.503 H11 #4 0.360 H21 #5 0.360 H12 #6 0.450 H22 #7 0.450 H13 #8 0.000 H23 #9 0.000 H33 #10 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 97.11218 Bond Stretching 0.80719 Angle Bending 1.87557 Out-of-Plane Bending 0.00000 Stretch-Bend 0.71302 Bond Torsion Rotatable Bonds 0.04199 Ring Bonds 0.00000 Total Torsion 0.04199 Nonbonded vdW Repulsion 3.73346 vdW Attraction -2.22553 Net vdW 1.50793 Electrostatic 92.16648 RMS gradient = 2.22E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 8 34 0 1.432 1.386 0.046 0.527 3.775 N1 #1 H11 #4 8 23 0 1.030 1.019 0.011 0.057 6.490 N1 #1 H21 #5 8 23 0 1.030 1.019 0.011 0.056 6.490 N2 #2 C3 #3 34 1 0 1.500 1.480 0.020 0.103 3.844 N2 #2 H12 #6 34 36 0 1.036 1.028 0.008 0.028 6.163 N2 #2 H22 #7 34 36 0 1.037 1.028 0.009 0.035 6.163 C3 #3 H13 #8 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 H23 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 H33 #10 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.8072 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 H11 34 8 23 0 113.893 109.000 4.893 0.410 0.808 N2 N1 #1 H21 34 8 23 0 114.179 109.000 5.179 0.458 0.808 H11 N1 #1 H21 23 8 23 0 105.062 105.998 -0.936 0.012 0.595 N1 N2 #2 C3 8 34 1 0 109.374 106.399 2.975 0.253 1.330 N1 N2 #2 H12 8 34 36 0 112.770 109.753 3.017 0.155 0.796 N1 N2 #2 H22 8 34 36 0 110.775 109.753 1.022 0.018 0.796 C3 N2 #2 H12 1 34 36 0 109.781 111.206 -1.425 0.026 0.576 C3 N2 #2 H22 1 34 36 0 107.829 111.206 -3.377 0.147 0.576 H12 N2 #2 H22 36 34 36 0 106.163 107.787 -1.624 0.034 0.578 N2 C3 #3 H13 34 1 5 0 108.563 106.224 2.339 0.103 0.872 N2 C3 #3 H23 34 1 5 0 108.483 106.224 2.259 0.096 0.872 N2 C3 #3 H33 34 1 5 0 107.031 106.224 0.807 0.012 0.872 H13 C3 #3 H23 5 1 5 0 111.786 108.836 2.950 0.096 0.516 H13 C3 #3 H33 5 1 5 0 110.424 108.836 1.588 0.028 0.516 H23 C3 #3 H33 5 1 5 0 110.399 108.836 1.563 0.027 0.516 TOTAL ANGLE STRAIN ENERGY = 1.8756 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 H11 34 8 23 0 113.893 4.893 0.046 0.170 0.300 H11 N1 #1 N2 23 8 34 0 113.893 4.893 0.011 0.014 0.100 N2 N1 #1 H21 34 8 23 0 114.179 5.179 0.046 0.180 0.300 H21 N1 #1 N2 23 8 34 0 114.179 5.179 0.011 0.014 0.100 H11 N1 #1 H21 23 8 23 0 105.062 -0.936 0.011 -0.005 0.190 H21 N1 #1 H11 23 8 23 0 105.062 -0.936 0.011 -0.005 0.190 N1 N2 #2 C3 8 34 1 0 109.374 2.975 0.046 0.103 0.300 C3 N2 #2 N1 1 34 8 0 109.374 2.975 0.020 0.044 0.300 N1 N2 #2 H12 8 34 36 0 112.770 3.017 0.046 0.105 0.300 H12 N2 #2 N1 36 34 8 0 112.770 3.017 0.008 0.006 0.100 N1 N2 #2 H22 8 34 36 0 110.775 1.022 0.046 0.035 0.300 H22 N2 #2 N1 36 34 8 0 110.775 1.022 0.009 0.002 0.100 C3 N2 #2 H12 1 34 36 0 109.781 -1.425 0.020 -0.011 0.160 H12 N2 #2 C3 36 34 1 0 109.781 -1.425 0.008 0.000 -0.009 C3 N2 #2 H22 1 34 36 0 107.829 -3.377 0.020 -0.027 0.160 H22 N2 #2 C3 36 34 1 0 107.829 -3.377 0.009 0.001 -0.009 H12 N2 #2 H22 36 34 36 0 106.163 -1.624 0.008 -0.003 0.087 H22 N2 #2 H12 36 34 36 0 106.163 -1.624 0.009 -0.003 0.087 N2 C3 #3 H13 34 1 5 0 108.563 2.339 0.020 0.040 0.342 H13 C3 #3 N2 5 1 34 0 108.563 2.339 0.000 0.000 -0.003 N2 C3 #3 H23 34 1 5 0 108.483 2.259 0.020 0.038 0.342 H23 C3 #3 N2 5 1 34 0 108.483 2.259 0.000 0.000 -0.003 N2 C3 #3 H33 34 1 5 0 107.031 0.807 0.020 0.014 0.342 H33 C3 #3 N2 5 1 34 0 107.031 0.807 -0.001 0.000 -0.003 H13 C3 #3 H23 5 1 5 0 111.786 2.950 0.000 0.000 0.115 H23 C3 #3 H13 5 1 5 0 111.786 2.950 0.000 0.000 0.115 H13 C3 #3 H33 5 1 5 0 110.424 1.588 0.000 0.000 0.115 H33 C3 #3 H13 5 1 5 0 110.424 1.588 -0.001 0.000 0.115 H23 C3 #3 H33 5 1 5 0 110.399 1.563 0.000 0.000 0.115 H33 C3 #3 H23 5 1 5 0 110.399 1.563 -0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7130 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 H11 H21 #5 34 8 23 23 -51.672 0.000 0.000 N2 N1 H21 H11 #4 34 8 23 23 51.834 0.000 0.000 H11 N1 H21 N2 #2 23 8 23 34 -47.967 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C3 #3 H13 8 34 1 5 0 -59.551 0.000 0.000 0.000 0.250 N1 N2 #2 C3 #3 H23 8 34 1 5 0 62.121 0.001 0.000 0.000 0.250 N1 N2 #2 C3 #3 H33 8 34 1 5 0 -178.751 0.000 0.000 0.000 0.250 C3 N2 #2 N1 #1 H11 1 34 8 23 0 172.726 0.009 0.000 0.000 0.250 C3 N2 #2 N1 #1 H21 1 34 8 23 0 -66.581 0.007 0.000 0.000 0.250 H11 N1 #1 N2 #2 H12 23 8 34 36 0 -64.818 0.004 0.000 0.000 0.250 H11 N1 #1 N2 #2 H22 23 8 34 36 0 54.006 0.006 0.000 0.000 0.250 H21 N1 #1 N2 #2 H12 23 8 34 36 0 55.875 0.003 0.000 0.000 0.250 H21 N1 #1 N2 #2 H22 23 8 34 36 0 174.699 0.005 0.000 0.000 0.250 H12 N2 #2 C3 #3 H13 36 34 1 5 0 176.224 0.003 0.000 0.000 0.259 H12 N2 #2 C3 #3 H23 36 34 1 5 0 -62.104 0.001 0.000 0.000 0.259 H12 N2 #2 C3 #3 H33 36 34 1 5 0 57.024 0.002 0.000 0.000 0.259 H22 N2 #2 C3 #3 H13 36 34 1 5 0 60.983 0.000 0.000 0.000 0.259 H22 N2 #2 C3 #3 H23 36 34 1 5 0 -177.345 0.001 0.000 0.000 0.259 H22 N2 #2 C3 #3 H33 36 34 1 5 0 -58.217 0.001 0.000 0.000 0.259 TOTAL TORSION STRAIN ENERGY = 0.0420 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 93.716 1.508 3.733 -2.226 92.166 0.042 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H11 #4 C3 #3 3.323 -0.033 0.028 -0.060 13.372 3.276 0.033 H21 #5 C3 #3 2.712 0.101 0.326 -0.225 16.326 3.276 0.033 H12 #6 H11 #4 2.469 -0.018 0.044 -0.063 16.014 2.614 0.022 H12 #6 H21 #5 2.424 -0.015 0.056 -0.071 16.311 2.614 0.022 H22 #7 H11 #4 2.381 -0.010 0.069 -0.079 16.596 2.614 0.022 H13 #8 N1 #1 2.622 0.774 1.258 -0.484 0.000 3.667 0.028 H13 #8 H22 #7 2.397 0.024 0.138 -0.114 0.000 2.792 0.021 H23 #9 N1 #1 2.642 0.710 1.172 -0.462 0.000 3.667 0.028 H23 #9 H21 #5 2.525 -0.007 0.074 -0.081 0.000 2.792 0.021 H23 #9 H12 #6 2.430 0.013 0.117 -0.104 0.000 2.792 0.021 H33 #10 N1 #1 3.317 -0.010 0.097 -0.107 0.000 3.667 0.028 H33 #10 H12 #6 2.376 0.032 0.153 -0.121 0.000 2.792 0.021 H33 #10 H22 #7 2.355 0.041 0.169 -0.128 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-ACETYL-4,6-DIMETHOXYBENZOFURAN CALEBERTIN A 981051408 New Structure Name/Conformational Index: CUYRAP RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR O2 #2 O=CR O3 #3 OC=C O4 #4 OC=C C2 #5 C5A C3 #6 C5B C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 C5A C9 #12 C5B C10 #13 C=OR C11 #14 CR C12 #15 CR C13 #16 CR H3 #17 HC H5 #18 HC H7 #19 HC H111 #20 HC H112 #21 HC H121 #22 HC H122 #23 HC H131 #24 HC H132 #25 HC H114 #26 HC H124 #27 HC H134 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 O2 #2 7 O3 #3 6 O4 #4 6 C2 #5 63 C3 #6 64 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 63 C9 #12 64 C10 #13 3 C11 #14 1 C12 #15 1 C13 #16 1 H3 #17 5 H5 #18 5 H7 #19 5 H111 #20 5 H112 #21 5 H121 #22 5 H122 #23 5 H131 #24 5 H132 #25 5 H114 #26 5 H124 #27 5 H134 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000 H3 #17 0.000 H5 #18 0.000 H7 #19 0.000 H111 #20 0.000 H112 #21 0.000 H121 #22 0.000 H122 #23 0.000 H131 #24 0.000 H132 #25 0.000 H114 #26 0.000 H124 #27 0.000 H134 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.280 O2 #2 -0.570 O3 #3 -0.363 O4 #4 -0.363 C2 #5 0.055 C3 #6 -0.150 C4 #7 0.083 C5 #8 -0.150 C6 #9 0.083 C7 #10 -0.150 C8 #11 0.140 C9 #12 0.000 C10 #13 0.594 C11 #14 0.061 C12 #15 0.280 C13 #16 0.280 H3 #17 0.150 H5 #18 0.150 H7 #19 0.150 H111 #20 0.000 H112 #21 0.000 H121 #22 0.000 H122 #23 0.000 H131 #24 0.000 H132 #25 0.000 H114 #26 0.000 H124 #27 0.000 H134 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 43.42515 Bond Stretching 2.07418 Angle Bending 14.53572 Out-of-Plane Bending 0.00000 Stretch-Bend -0.54690 Bond Torsion Rotatable Bonds 0.53776 Ring Bonds 0.00000 Total Torsion 0.53776 Nonbonded vdW Repulsion 53.13210 vdW Attraction -26.73985 Net vdW 26.39225 Electrostatic 0.43213 RMS gradient = 2.85E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #5 59 63 0 1.369 1.360 0.009 0.036 5.787 O1 #1 C8 #11 59 63 0 1.360 1.360 0.000 0.000 5.787 O2 #2 C10 #13 7 3 0 1.231 1.222 0.009 0.080 12.950 O3 #3 C4 #7 6 37 0 1.368 1.376 -0.008 0.025 5.614 O3 #3 C12 #15 6 1 0 1.422 1.418 0.004 0.007 5.047 O4 #4 C6 #9 6 37 0 1.372 1.376 -0.004 0.007 5.614 O4 #4 C13 #16 6 1 0 1.423 1.418 0.005 0.010 5.047 C2 #5 C3 #6 63 64 0 1.383 1.377 0.006 0.019 7.118 C2 #5 C10 #13 63 3 1 1.449 1.423 0.026 0.261 5.468 C3 #6 C9 #12 64 64 0 1.423 1.418 0.005 0.009 4.313 C3 #6 H3 #17 64 5 0 1.081 1.080 0.001 0.000 5.506 C4 #7 C5 #8 37 37 0 1.406 1.374 0.032 0.386 5.573 C4 #7 C9 #12 37 64 0 1.409 1.379 0.030 0.368 6.161 C5 #8 C6 #9 37 37 0 1.404 1.374 0.030 0.346 5.573 C5 #8 H5 #18 37 5 0 1.087 1.084 0.003 0.002 5.306 C6 #9 C7 #10 37 37 0 1.396 1.374 0.022 0.190 5.573 C7 #10 C8 #11 37 63 0 1.393 1.372 0.021 0.183 6.095 C7 #10 H7 #19 37 5 0 1.081 1.084 -0.003 0.004 5.306 C8 #11 C9 #12 63 64 0 1.386 1.377 0.009 0.043 7.118 C10 #13 C11 #14 3 1 0 1.510 1.492 0.018 0.092 4.190 C11 #14 H111 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #14 H112 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #14 H114 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #15 H121 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #15 H122 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #15 H124 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #16 H131 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #16 H132 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #16 H134 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.0742 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 C8 63 59 63 0 107.672 106.313 1.359 0.051 1.273 C4 O3 #3 C12 37 6 1 0 117.044 102.846 14.198 4.280 1.075 C6 O4 #4 C13 37 6 1 0 116.846 102.846 14.000 4.168 1.075 O1 C2 #5 C3 59 63 64 0 109.182 110.108 -0.926 0.020 1.035 O1 C2 #5 C10 59 63 3 1 118.135 117.219 0.916 0.021 1.158 C3 C2 #5 C10 64 63 3 1 132.683 130.065 2.618 0.113 0.766 C2 C3 #6 C9 63 64 64 0 107.221 108.239 -1.018 0.020 0.866 C2 C3 #6 H3 63 64 5 0 126.742 126.170 0.572 0.004 0.501 C9 C3 #6 H3 64 64 5 0 126.037 127.405 -1.368 0.023 0.546 O3 C4 #7 C5 6 37 37 0 125.591 116.495 9.096 1.644 0.968 O3 C4 #7 C9 6 37 64 0 117.094 118.868 -1.774 0.080 1.139 C5 C4 #7 C9 37 37 64 0 117.315 112.567 4.748 0.202 0.423 C4 C5 #8 C6 37 37 37 0 122.053 119.977 2.076 0.062 0.669 C4 C5 #8 H5 37 37 5 0 120.870 120.571 0.299 0.001 0.563 C6 C5 #8 H5 37 37 5 0 117.077 120.571 -3.494 0.154 0.563 O4 C6 #9 C5 6 37 37 0 114.058 116.495 -2.437 0.128 0.968 O4 C6 #9 C7 6 37 37 0 125.205 116.495 8.710 1.512 0.968 C5 C6 #9 C7 37 37 37 0 120.737 119.977 0.760 0.008 0.669 C6 C7 #10 C8 37 37 63 0 116.170 111.243 4.927 0.246 0.478 C6 C7 #10 H7 37 37 5 0 124.062 120.571 3.491 0.147 0.563 C8 C7 #10 H7 63 37 5 0 119.768 121.238 -1.470 0.034 0.702 O1 C8 #11 C7 59 63 37 0 124.975 124.836 0.139 0.000 1.041 O1 C8 #11 C9 59 63 64 0 110.412 110.108 0.304 0.002 1.035 C7 C8 #11 C9 37 63 64 0 124.613 122.881 1.732 0.044 0.679 C3 C9 #12 C4 64 64 37 0 135.373 136.087 -0.714 0.010 0.854 C3 C9 #12 C8 64 64 63 0 105.514 108.239 -2.725 0.144 0.866 C4 C9 #12 C8 37 64 63 0 119.113 117.966 1.147 0.026 0.906 O2 C10 #13 C2 7 3 63 1 123.822 126.456 -2.634 0.160 1.036 O2 C10 #13 C11 7 3 1 0 119.828 124.410 -4.582 0.446 0.938 C2 C10 #13 C11 63 3 1 1 116.350 117.001 -0.651 0.008 0.909 C10 C11 #14 H111 3 1 5 0 110.099 108.385 1.714 0.041 0.650 C10 C11 #14 H112 3 1 5 0 110.097 108.385 1.712 0.041 0.650 C10 C11 #14 H114 3 1 5 0 109.519 108.385 1.134 0.018 0.650 H111 C11 #14 H112 5 1 5 0 110.311 108.836 1.475 0.024 0.516 H111 C11 #14 H114 5 1 5 0 108.386 108.836 -0.450 0.002 0.516 H112 C11 #14 H114 5 1 5 0 108.387 108.836 -0.449 0.002 0.516 O3 C12 #15 H121 6 1 5 0 107.760 108.577 -0.817 0.011 0.781 O3 C12 #15 H122 6 1 5 0 111.133 108.577 2.556 0.110 0.781 O3 C12 #15 H124 6 1 5 0 111.136 108.577 2.559 0.110 0.781 H121 C12 #15 H122 5 1 5 0 107.679 108.836 -1.157 0.015 0.516 H121 C12 #15 H124 5 1 5 0 107.672 108.836 -1.164 0.015 0.516 H122 C12 #15 H124 5 1 5 0 111.269 108.836 2.433 0.066 0.516 O4 C13 #16 H131 6 1 5 0 107.761 108.577 -0.816 0.011 0.781 O4 C13 #16 H132 6 1 5 0 111.116 108.577 2.539 0.108 0.781 O4 C13 #16 H134 6 1 5 0 111.117 108.577 2.540 0.109 0.781 H131 C13 #16 H132 5 1 5 0 107.715 108.836 -1.121 0.014 0.516 H131 C13 #16 H134 5 1 5 0 107.709 108.836 -1.127 0.014 0.516 H132 C13 #16 H134 5 1 5 0 111.236 108.836 2.400 0.064 0.516 TOTAL ANGLE STRAIN ENERGY = 14.5357 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 C8 63 59 63 0 107.672 1.359 0.009 0.016 0.497 C8 O1 #1 C2 63 59 63 0 107.672 1.359 0.000 0.000 0.497 C4 O3 #3 C12 37 6 1 0 117.044 14.198 -0.008 -0.104 0.375 C12 O3 #3 C4 1 6 37 0 117.044 14.198 0.004 0.025 0.163 C6 O4 #4 C13 37 6 1 0 116.846 14.000 -0.004 -0.054 0.375 C13 O4 #4 C6 1 6 37 0 116.846 14.000 0.005 0.029 0.163 O1 C2 #5 C3 59 63 64 0 109.182 -0.926 0.009 -0.019 0.852 C3 C2 #5 O1 64 63 59 0 109.182 -0.926 0.006 -0.005 0.332 O1 C2 #5 C10 59 63 3 1 118.135 0.916 0.009 0.006 0.300 C10 C2 #5 O1 3 63 59 1 118.135 0.916 0.026 0.018 0.300 C3 C2 #5 C10 64 63 3 1 132.683 2.618 0.006 0.012 0.300 C10 C2 #5 C3 3 63 64 1 132.683 2.618 0.026 0.052 0.300 C2 C3 #6 C9 63 64 64 0 107.221 -1.018 0.006 -0.003 0.206 C9 C3 #6 C2 64 64 63 0 107.221 -1.018 0.005 0.000 0.030 C2 C3 #6 H3 63 64 5 0 126.742 0.572 0.006 0.003 0.345 H3 C3 #6 C2 5 64 63 0 126.742 0.572 0.001 0.000 0.086 C9 C3 #6 H3 64 64 5 0 126.037 -1.368 0.005 -0.007 0.369 H3 C3 #6 C9 5 64 64 0 126.037 -1.368 0.001 0.000 0.085 O3 C4 #7 C5 6 37 37 0 125.591 9.096 -0.008 -0.147 0.830 C5 C4 #7 O3 37 37 6 0 125.591 9.096 0.032 0.248 0.339 O3 C4 #7 C9 6 37 64 0 117.094 -1.774 -0.008 0.010 0.300 C9 C4 #7 O3 64 37 6 0 117.094 -1.774 0.030 -0.040 0.300 C5 C4 #7 C9 37 37 64 0 117.315 4.748 0.032 -0.087 -0.229 C9 C4 #7 C5 64 37 37 0 117.315 4.748 0.030 -0.081 -0.229 C4 C5 #8 C6 37 37 37 0 122.053 2.076 0.032 -0.069 -0.411 C6 C5 #8 C4 37 37 37 0 122.053 2.076 0.030 -0.065 -0.411 C4 C5 #8 H5 37 37 5 0 120.870 0.299 0.032 0.006 0.250 H5 C5 #8 C4 5 37 37 0 120.870 0.299 0.003 0.001 0.279 C6 C5 #8 H5 37 37 5 0 117.077 -3.494 0.030 -0.066 0.250 H5 C5 #8 C6 5 37 37 0 117.077 -3.494 0.003 -0.006 0.279 O4 C6 #9 C5 6 37 37 0 114.058 -2.437 -0.004 0.021 0.830 C5 C6 #9 O4 37 37 6 0 114.058 -2.437 0.030 -0.063 0.339 O4 C6 #9 C7 6 37 37 0 125.205 8.710 -0.004 -0.074 0.830 C7 C6 #9 O4 37 37 6 0 125.205 8.710 0.022 0.165 0.339 C5 C6 #9 C7 37 37 37 0 120.737 0.760 0.030 -0.024 -0.411 C7 C6 #9 C5 37 37 37 0 120.737 0.760 0.022 -0.017 -0.411 C6 C7 #10 C8 37 37 63 0 116.170 4.927 0.022 -0.048 -0.173 C8 C7 #10 C6 63 37 37 0 116.170 4.927 0.021 -0.055 -0.215 C6 C7 #10 H7 37 37 5 0 124.062 3.491 0.022 0.049 0.250 H7 C7 #10 C6 5 37 37 0 124.062 3.491 -0.003 -0.007 0.279 C8 C7 #10 H7 63 37 5 0 119.768 -1.470 0.021 -0.033 0.434 H7 C7 #10 C8 5 37 63 0 119.768 -1.470 -0.003 0.002 0.216 O1 C8 #11 C7 59 63 37 0 124.975 0.139 0.000 0.000 0.300 C7 C8 #11 O1 37 63 59 0 124.975 0.139 0.021 0.002 0.300 O1 C8 #11 C9 59 63 64 0 110.412 0.304 0.000 0.000 0.852 C9 C8 #11 O1 64 63 59 0 110.412 0.304 0.009 0.002 0.332 C7 C8 #11 C9 37 63 64 0 124.613 1.732 0.021 -0.004 -0.045 C9 C8 #11 C7 64 63 37 0 124.613 1.732 0.009 0.020 0.497 C3 C9 #12 C4 64 64 37 0 135.373 -0.714 0.005 -0.004 0.377 C4 C9 #12 C3 37 64 64 0 135.373 -0.714 0.030 -0.015 0.277 C3 C9 #12 C8 64 64 63 0 105.514 -2.725 0.005 -0.001 0.030 C8 C9 #12 C3 63 64 64 0 105.514 -2.725 0.009 -0.013 0.206 C4 C9 #12 C8 37 64 63 0 119.113 1.147 0.030 0.005 0.059 C8 C9 #12 C4 63 64 37 0 119.113 1.147 0.009 0.008 0.299 O2 C10 #13 C2 7 3 63 2 123.822 -2.634 0.009 -0.019 0.300 C2 C10 #13 O2 63 3 7 2 123.822 -2.634 0.026 -0.052 0.300 O2 C10 #13 C11 7 3 1 0 119.828 -4.582 0.009 -0.092 0.856 C11 C10 #13 O2 1 3 7 0 119.828 -4.582 0.018 -0.032 0.154 C2 C10 #13 C11 63 3 1 2 116.350 -0.651 0.026 -0.013 0.300 C11 C10 #13 C2 1 3 63 2 116.350 -0.651 0.018 -0.009 0.300 C10 C11 #14 H111 3 1 5 0 110.099 1.714 0.018 0.012 0.157 H111 C11 #14 C10 5 1 3 0 110.099 1.714 0.000 0.000 0.115 C10 C11 #14 H112 3 1 5 0 110.097 1.712 0.018 0.012 0.157 H112 C11 #14 C10 5 1 3 0 110.097 1.712 0.000 0.000 0.115 C10 C11 #14 H114 3 1 5 0 109.519 1.134 0.018 0.008 0.157 H114 C11 #14 C10 5 1 3 0 109.519 1.134 0.001 0.000 0.115 H111 C11 #14 H112 5 1 5 0 110.311 1.475 0.000 0.000 0.115 H112 C11 #14 H111 5 1 5 0 110.311 1.475 0.000 0.000 0.115 H111 C11 #14 H114 5 1 5 0 108.386 -0.450 0.000 0.000 0.115 H114 C11 #14 H111 5 1 5 0 108.386 -0.450 0.001 0.000 0.115 H112 C11 #14 H114 5 1 5 0 108.387 -0.449 0.000 0.000 0.115 H114 C11 #14 H112 5 1 5 0 108.387 -0.449 0.001 0.000 0.115 O3 C12 #15 H121 6 1 5 0 107.760 -0.817 0.004 -0.004 0.436 H121 C12 #15 O3 5 1 6 0 107.760 -0.817 0.001 0.000 0.013 O3 C12 #15 H122 6 1 5 0 111.133 2.556 0.004 0.012 0.436 H122 C12 #15 O3 5 1 6 0 111.133 2.556 0.002 0.000 0.013 O3 C12 #15 H124 6 1 5 0 111.136 2.559 0.004 0.012 0.436 H124 C12 #15 O3 5 1 6 0 111.136 2.559 0.002 0.000 0.013 H121 C12 #15 H122 5 1 5 0 107.679 -1.157 0.001 0.000 0.115 H122 C12 #15 H121 5 1 5 0 107.679 -1.157 0.002 -0.001 0.115 H121 C12 #15 H124 5 1 5 0 107.672 -1.164 0.001 0.000 0.115 H124 C12 #15 H121 5 1 5 0 107.672 -1.164 0.002 -0.001 0.115 H122 C12 #15 H124 5 1 5 0 111.269 2.433 0.002 0.001 0.115 H124 C12 #15 H122 5 1 5 0 111.269 2.433 0.002 0.001 0.115 O4 C13 #16 H131 6 1 5 0 107.761 -0.816 0.005 -0.005 0.436 H131 C13 #16 O4 5 1 6 0 107.761 -0.816 0.001 0.000 0.013 O4 C13 #16 H132 6 1 5 0 111.116 2.539 0.005 0.014 0.436 H132 C13 #16 O4 5 1 6 0 111.116 2.539 0.002 0.000 0.013 O4 C13 #16 H134 6 1 5 0 111.117 2.540 0.005 0.014 0.436 H134 C13 #16 O4 5 1 6 0 111.117 2.540 0.002 0.000 0.013 H131 C13 #16 H132 5 1 5 0 107.715 -1.121 0.001 0.000 0.115 H132 C13 #16 H131 5 1 5 0 107.715 -1.121 0.002 -0.001 0.115 H131 C13 #16 H134 5 1 5 0 107.709 -1.127 0.001 0.000 0.115 H134 C13 #16 H131 5 1 5 0 107.709 -1.127 0.002 -0.001 0.115 H132 C13 #16 H134 5 1 5 0 111.236 2.400 0.002 0.001 0.115 H134 C13 #16 H132 5 1 5 0 111.236 2.400 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5469 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C2 C3 C10 #13 59 63 64 3 0.000 0.000 0.050 O1 C2 C10 C3 #6 59 63 3 64 0.000 0.000 0.050 C3 C2 C10 O1 #1 64 63 3 59 0.000 0.000 0.050 C2 C3 C9 H3 #17 63 64 64 5 0.000 0.000 0.006 C2 C3 H3 C9 #12 63 64 5 64 0.000 0.000 0.006 C9 C3 H3 C2 #5 64 64 5 63 0.000 0.000 0.006 O3 C4 C5 C9 #12 6 37 37 64 0.000 0.000 0.035 O3 C4 C9 C5 #8 6 37 64 37 0.000 0.000 0.035 C5 C4 C9 O3 #3 37 37 64 6 0.000 0.000 0.035 C4 C5 C6 H5 #18 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015 O4 C6 C5 C7 #10 6 37 37 37 0.000 0.000 0.048 O4 C6 C7 C5 #8 6 37 37 37 0.000 0.000 0.048 C5 C6 C7 O4 #4 37 37 37 6 0.000 0.000 0.048 C6 C7 C8 H7 #19 37 37 63 5 0.000 0.000 0.008 C6 C7 H7 C8 #11 37 37 5 63 0.000 0.000 0.008 C8 C7 H7 C6 #9 63 37 5 37 0.000 0.000 0.008 O1 C8 C7 C9 #12 59 63 37 64 0.000 0.000 0.050 O1 C8 C9 C7 #10 59 63 64 37 0.000 0.000 0.050 C7 C8 C9 O1 #1 37 63 64 59 0.000 0.000 0.050 C3 C9 C4 C8 #11 64 64 37 63 0.000 0.000 -0.011 C3 C9 C8 C4 #7 64 64 63 37 0.000 0.000 -0.011 C4 C9 C8 C3 #6 37 64 63 64 0.000 0.000 -0.011 O2 C10 C2 C11 #14 7 3 63 1 0.000 0.000 0.138 O2 C10 C11 C2 #5 7 3 1 63 0.000 0.000 0.138 C2 C10 C11 O2 #2 63 3 1 7 0.000 0.000 0.138 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #5 C3 #6 C9 59 63 64 64 0 -0.006 0.000 0.000 7.000 0.000 O1 C2 #5 C3 #6 H3 59 63 64 5 0 179.998 0.000 0.000 7.000 0.000 O1 C2 #5 C10 #13 O2 59 63 3 7 1 0.005 0.000 0.000 2.500 0.000 O1 C2 #5 C10 #13 C11 59 63 3 1 1 -179.995 0.000 0.000 2.500 0.000 O1 C8 #11 C7 #10 C6 59 63 37 37 0 179.996 0.000 0.000 7.000 0.000 O1 C8 #11 C7 #10 H7 59 63 37 5 0 -0.004 0.000 0.000 7.000 0.000 O1 C8 #11 C9 #12 C3 59 63 64 64 0 0.004 0.000 0.000 7.000 0.000 O1 C8 #11 C9 #12 C4 59 63 64 37 0 -179.998 0.000 0.000 7.000 0.000 O2 C10 #13 C2 #5 C3 7 3 63 64 1 179.996 0.000 0.000 2.500 0.000 O2 C10 #13 C11 #14 H111 7 3 1 5 0 -119.084 -0.597 0.659 -1.407 0.308 O2 C10 #13 C11 #14 H112 7 3 1 5 0 119.081 -0.597 0.659 -1.407 0.308 O2 C10 #13 C11 #14 H114 7 3 1 5 0 -0.001 0.967 0.659 -1.407 0.308 O3 C4 #7 C5 #8 C6 6 37 37 37 0 180.000 0.000 0.000 7.000 0.000 O3 C4 #7 C5 #8 H5 6 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 O3 C4 #7 C9 #12 C3 6 37 64 64 0 0.001 0.000 0.000 7.000 0.000 O3 C4 #7 C9 #12 C8 6 37 64 63 0 -179.997 0.000 0.000 7.000 0.000 O4 C6 #9 C5 #8 C4 6 37 37 37 0 -179.998 0.000 0.000 7.000 0.000 O4 C6 #9 C5 #8 H5 6 37 37 5 0 0.003 0.000 0.000 7.000 0.000 O4 C6 #9 C7 #10 C8 6 37 37 63 0 179.996 0.000 0.000 7.000 0.000 O4 C6 #9 C7 #10 H7 6 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 C2 O1 #1 C8 #11 C7 63 59 63 37 0 179.999 0.000 0.000 7.000 0.000 C2 O1 #1 C8 #11 C9 63 59 63 64 0 -0.007 0.000 0.000 7.000 0.000 C2 C3 #6 C9 #12 C4 63 64 64 37 0 -179.996 0.000 0.000 7.000 0.000 C2 C3 #6 C9 #12 C8 63 64 64 63 0 0.001 0.000 0.000 7.000 0.000 C2 C10 #13 C11 #14 H111 63 3 1 5 2 60.916 0.382 0.000 0.500 0.350 C2 C10 #13 C11 #14 H112 63 3 1 5 2 -60.919 0.382 0.000 0.500 0.350 C2 C10 #13 C11 #14 H114 63 3 1 5 2 179.999 0.000 0.000 0.500 0.350 C3 C2 #5 O1 #1 C8 64 63 59 63 0 0.008 0.000 0.000 7.000 0.000 C3 C2 #5 C10 #13 C11 64 63 3 1 1 -0.004 0.000 0.000 2.500 0.000 C3 C9 #12 C4 #7 C5 64 64 37 37 0 180.000 0.000 0.000 7.000 0.000 C3 C9 #12 C8 #11 C7 64 64 63 37 0 179.997 0.000 0.000 7.000 0.000 C4 O3 #3 C12 #15 H121 37 6 1 5 0 -179.999 0.000 0.000 0.000 0.106 C4 O3 #3 C12 #15 H122 37 6 1 5 0 62.246 0.000 0.000 0.000 0.106 C4 O3 #3 C12 #15 H124 37 6 1 5 0 -62.252 0.000 0.000 0.000 0.106 C4 C5 #8 C6 #9 C7 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C4 C9 #12 C3 #6 H3 37 64 64 5 0 0.000 0.000 0.000 7.000 0.000 C4 C9 #12 C8 #11 C7 37 64 63 37 0 -0.005 0.000 0.000 7.000 0.000 C5 C4 #7 O3 #3 C12 37 37 6 1 0 0.001 0.000 0.000 4.382 0.000 C5 C4 #7 C9 #12 C8 37 37 64 63 0 0.002 0.000 0.000 7.000 0.000 C5 C6 #9 O4 #4 C13 37 37 6 1 0 -180.000 0.000 0.000 4.382 0.000 C5 C6 #9 C7 #10 C8 37 37 37 63 0 0.000 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C6 O4 #4 C13 #16 H131 37 6 1 5 0 179.996 0.000 0.000 0.000 0.106 C6 O4 #4 C13 #16 H132 37 6 1 5 0 -62.215 0.000 0.000 0.000 0.106 C6 O4 #4 C13 #16 H134 37 6 1 5 0 62.214 0.000 0.000 0.000 0.106 C6 C5 #8 C4 #7 C9 37 37 37 64 0 0.001 0.000 0.000 7.000 0.000 C6 C7 #10 C8 #11 C9 37 37 63 64 0 0.004 0.000 0.000 7.000 0.000 C7 C6 #9 O4 #4 C13 37 37 6 1 0 0.004 0.000 0.000 4.382 0.000 C7 C6 #9 C5 #8 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C8 O1 #1 C2 #5 C10 63 59 63 3 0 -179.999 0.000 0.000 7.000 0.000 C8 C9 #12 C3 #6 H3 63 64 64 5 0 179.998 0.000 0.000 7.000 0.000 C9 C3 #6 C2 #5 C10 64 64 63 3 0 -179.998 0.000 0.000 7.000 0.000 C9 C4 #7 O3 #3 C12 64 37 6 1 0 -180.000 0.000 0.000 3.200 0.000 C9 C4 #7 C5 #8 H5 64 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C9 C8 #11 C7 #10 H7 64 63 37 5 0 -179.997 0.000 0.000 7.000 0.000 C10 C2 #5 C3 #6 H3 3 63 64 5 0 0.006 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.5378 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 27.362 26.392 53.132 -26.740 0.432 0.538 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.787 0.475 1.136 -0.661 14.013 3.493 0.076 C2 #5 O3 #3 4.352 -0.048 0.017 -0.065 -1.504 3.936 0.063 C3 #6 O2 #2 3.688 -0.050 0.130 -0.180 5.697 3.916 0.061 C3 #6 O3 #3 3.053 0.611 1.262 -0.651 4.365 3.936 0.063 C4 #7 O1 #1 3.572 -0.029 0.192 -0.222 -1.588 3.916 0.061 C4 #7 O4 #4 3.649 -0.043 0.162 -0.205 -2.013 3.936 0.063 C4 #7 C2 #5 3.658 0.036 0.366 -0.330 0.305 4.193 0.068 C5 #8 O1 #1 4.080 -0.057 0.036 -0.093 3.377 3.916 0.061 C5 #8 C2 #5 4.574 -0.055 0.022 -0.077 -0.592 4.193 0.068 C5 #8 C3 #6 3.803 -0.027 0.230 -0.256 1.454 4.193 0.068 C6 #9 O1 #1 3.658 -0.046 0.144 -0.190 -1.552 3.916 0.061 C6 #9 O3 #3 3.740 -0.055 0.119 -0.175 -1.965 3.936 0.063 C6 #9 C2 #5 4.541 -0.056 0.024 -0.080 0.328 4.193 0.068 C6 #9 C3 #6 4.181 -0.068 0.070 -0.138 -0.971 4.193 0.068 C7 #10 O3 #3 4.230 -0.053 0.025 -0.078 4.218 3.936 0.063 C7 #10 C2 #5 3.551 0.118 0.518 -0.400 -0.571 4.193 0.068 C7 #10 C3 #6 3.589 0.084 0.457 -0.373 1.540 4.193 0.068 C7 #10 C4 #7 2.864 3.103 4.689 -1.586 -1.058 4.193 0.068 C8 #11 O2 #2 4.119 -0.056 0.032 -0.087 -6.357 3.916 0.061 C8 #11 O3 #3 3.637 -0.041 0.169 -0.210 -3.428 3.936 0.063 C8 #11 O4 #4 3.670 -0.047 0.151 -0.198 -3.398 3.936 0.063 C8 #11 C5 #8 2.729 4.969 7.124 -2.155 -1.882 4.193 0.068 C9 #12 O4 #4 4.164 -0.056 0.030 -0.087 0.000 3.936 0.063 C9 #12 C6 #9 2.798 3.911 5.748 -1.837 0.000 4.193 0.068 C10 #13 C8 #11 3.565 0.041 0.371 -0.330 5.730 4.095 0.067 C10 #13 C9 #12 3.694 -0.020 0.242 -0.262 0.000 4.095 0.067 C11 #14 O1 #1 3.769 -0.066 0.062 -0.128 -1.114 3.747 0.067 C11 #14 C3 #6 3.076 0.953 1.775 -0.823 -0.729 4.075 0.067 C11 #14 C9 #12 4.445 -0.054 0.022 -0.075 0.000 4.075 0.067 C12 #15 C3 #6 4.472 -0.052 0.020 -0.072 -3.084 4.075 0.067 C12 #15 C5 #8 2.836 2.505 3.886 -1.381 -3.625 4.075 0.067 C12 #15 C6 #9 4.240 -0.063 0.040 -0.103 1.788 4.075 0.067 C12 #15 C9 #12 3.662 -0.015 0.252 -0.267 0.000 4.075 0.067 C13 #16 C5 #8 3.634 -0.004 0.276 -0.281 -2.839 4.075 0.067 C13 #16 C7 #10 2.822 2.634 4.058 -1.424 -3.642 4.075 0.067 C13 #16 C8 #11 4.209 -0.064 0.044 -0.108 3.056 4.075 0.067 H3 #17 O1 #1 3.288 -0.036 0.035 -0.071 -3.133 3.280 0.036 H3 #17 O3 #3 3.006 -0.012 0.124 -0.136 -5.908 3.325 0.035 H3 #17 C4 #7 3.064 0.123 0.319 -0.196 0.990 3.793 0.025 H3 #17 C8 #11 3.285 0.019 0.145 -0.125 1.568 3.793 0.025 H3 #17 C10 #13 3.019 0.077 0.260 -0.183 7.230 3.633 0.027 H3 #17 C11 #14 2.950 0.106 0.311 -0.204 1.013 3.599 0.028 H5 #18 O3 #3 2.766 0.097 0.331 -0.234 -4.810 3.325 0.035 H5 #18 O4 #4 2.475 0.607 1.085 -0.478 -5.364 3.325 0.035 H5 #18 C7 #10 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H5 #18 C8 #11 3.814 -0.025 0.023 -0.047 1.805 3.793 0.025 H5 #18 C9 #12 3.403 -0.005 0.095 -0.100 0.000 3.793 0.025 H5 #18 C12 #15 2.553 0.857 1.373 -0.516 5.358 3.599 0.028 H5 #18 C13 #16 3.896 -0.023 0.010 -0.033 3.535 3.599 0.028 H7 #19 O1 #1 2.715 0.111 0.359 -0.247 -3.783 3.280 0.036 H7 #19 O4 #4 2.802 0.070 0.285 -0.215 -4.749 3.325 0.035 H7 #19 C2 #5 4.023 -0.022 0.011 -0.033 0.673 3.793 0.025 H7 #19 C4 #7 3.944 -0.023 0.015 -0.038 1.029 3.793 0.025 H7 #19 C5 #8 3.437 -0.009 0.084 -0.093 -1.607 3.793 0.025 H7 #19 C9 #12 3.421 -0.007 0.089 -0.096 0.000 3.793 0.025 H7 #19 C13 #16 2.592 0.722 1.191 -0.469 5.280 3.599 0.028 H111 #20 O2 #2 3.083 -0.029 0.079 -0.108 0.000 3.280 0.036 H111 #20 C2 #5 2.800 0.469 0.819 -0.350 0.000 3.793 0.025 H111 #20 C3 #6 3.052 0.132 0.333 -0.201 0.000 3.793 0.025 H111 #20 H3 #17 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022 H112 #21 O2 #2 3.082 -0.029 0.079 -0.108 0.000 3.280 0.036 H112 #21 C2 #5 2.800 0.469 0.819 -0.350 0.000 3.793 0.025 H112 #21 C3 #6 3.052 0.132 0.333 -0.201 0.000 3.793 0.025 H112 #21 H3 #17 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022 H121 #22 C4 #7 3.281 0.020 0.146 -0.126 0.000 3.793 0.025 H121 #22 C5 #8 3.913 -0.024 0.016 -0.040 0.000 3.793 0.025 H122 #23 C4 #7 2.705 0.706 1.142 -0.436 0.000 3.793 0.025 H122 #23 C5 #8 2.828 0.413 0.742 -0.329 0.000 3.793 0.025 H122 #23 C9 #12 4.022 -0.022 0.012 -0.033 0.000 3.793 0.025 H122 #23 H5 #18 2.357 0.147 0.340 -0.193 0.000 2.970 0.022 H131 #24 C6 #9 3.284 0.020 0.145 -0.126 0.000 3.793 0.025 H131 #24 C7 #10 3.900 -0.024 0.017 -0.041 0.000 3.793 0.025 H132 #25 C5 #8 4.003 -0.022 0.012 -0.035 0.000 3.793 0.025 H132 #25 C6 #9 2.705 0.708 1.145 -0.437 0.000 3.793 0.025 H132 #25 C7 #10 2.814 0.440 0.779 -0.339 0.000 3.793 0.025 H132 #25 H7 #19 2.390 0.116 0.292 -0.177 0.000 2.970 0.022 H114 #26 O2 #2 2.488 0.484 0.917 -0.433 0.000 3.280 0.036 H114 #26 C2 #5 3.431 -0.009 0.086 -0.094 0.000 3.793 0.025 H124 #27 C4 #7 2.705 0.706 1.142 -0.436 0.000 3.793 0.025 H124 #27 C5 #8 2.828 0.413 0.741 -0.329 0.000 3.793 0.025 H124 #27 C9 #12 4.022 -0.022 0.012 -0.033 0.000 3.793 0.025 H124 #27 H5 #18 2.357 0.147 0.340 -0.193 0.000 2.970 0.022 H134 #28 C5 #8 4.003 -0.022 0.012 -0.035 0.000 3.793 0.025 H134 #28 C6 #9 2.705 0.708 1.144 -0.437 0.000 3.793 0.025 H134 #28 C7 #10 2.814 0.440 0.779 -0.339 0.000 3.793 0.025 H134 #28 H7 #19 2.390 0.115 0.292 -0.177 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CYANAMIDE (AT 108 DEG.K) 981051408 New Structure Name/Conformational Index: CYANAM01 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC%N N2 #2 NSP C1 #3 CSP H1 #4 HNC% H2 #5 HNC% OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 43 N2 #2 42 C1 #3 4 H1 #4 28 H2 #5 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 H1 #4 0.000 H2 #5 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.966 N2 #2 -0.557 C1 #3 0.683 H1 #4 0.420 H2 #5 0.420 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -36.48458 Bond Stretching 0.06649 Angle Bending 0.16770 Out-of-Plane Bending 0.00000 Stretch-Bend 0.03118 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00314 vdW Attraction -0.02082 Net vdW -0.01768 Electrostatic -36.73227 RMS gradient = 6.60E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #3 43 4 0 1.334 1.341 -0.007 0.028 6.947 N1 #1 H1 #4 43 28 0 1.024 1.028 -0.004 0.007 6.265 N1 #1 H2 #5 43 28 0 1.024 1.028 -0.004 0.007 6.265 N2 #2 C1 #3 42 4 0 1.155 1.160 -0.005 0.025 16.582 TOTAL BOND STRAIN ENERGY = 0.0665 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 4 43 28 0 119.602 122.000 -2.398 0.079 0.616 C1 N1 #1 H2 4 43 28 0 119.602 122.000 -2.398 0.079 0.616 H1 N1 #1 H2 28 43 28 0 112.684 112.596 0.088 0.000 0.477 N1 C1 #3 N2 43 4 42 0 179.095 180.000 -0.905 0.010 0.541 TOTAL ANGLE STRAIN ENERGY = 0.1677 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 4 43 28 0 119.602 -2.398 -0.007 0.013 0.300 H1 N1 #1 C1 28 43 4 0 119.602 -2.398 -0.004 0.002 0.100 C1 N1 #1 H2 4 43 28 0 119.602 -2.398 -0.007 0.013 0.300 H2 N1 #1 C1 28 43 4 0 119.602 -2.398 -0.004 0.002 0.100 H1 N1 #1 H2 28 43 28 0 112.684 0.088 -0.004 0.000 0.150 H2 N1 #1 H1 28 43 28 0 112.684 0.088 -0.004 0.000 0.150 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0312 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 H1 H2 #5 4 43 28 28 -28.764 0.000 0.000 C1 N1 H2 H1 #4 4 43 28 28 28.764 0.000 0.000 H1 N1 H2 C1 #3 28 43 28 4 -26.967 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -36.750 -0.018 0.003 -0.021 -36.732 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,6-DIAMINO-1-(P-CHLOROPHENYL)-1,2-DIHYDRO-2,2-DIMETHYL-S-T 981051409 New Structure Name/Conformational Index: CYGUAN01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL N1 #2 NCN+ C1 #3 CR N2 #4 NC=N C2 #5 CGD N3 #6 N=C C3 #7 CNN+ C4 #8 CR C5 #9 CR N4 #10 NC=N N5 #11 NCN+ C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HNCN H8 #25 HNCN H9 #26 HNCN H10 #27 HNN+ H11 #28 HNN+ H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 N1 #2 55 C1 #3 1 N2 #4 40 C2 #5 3 N3 #6 9 C3 #7 57 C4 #8 1 C5 #9 1 N4 #10 40 N5 #11 55 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 28 H8 #25 28 H9 #26 28 H10 #27 36 H11 #28 36 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 N1 #2 0.500 C1 #3 0.000 N2 #4 0.000 C2 #5 0.000 N3 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 N4 #10 0.000 N5 #11 0.500 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.177 N1 #2 -0.693 C1 #3 0.859 N2 #4 -0.819 C2 #5 0.550 N3 #6 -0.651 C3 #7 0.910 C4 #8 0.000 C5 #9 0.000 N4 #10 -0.850 N5 #11 -0.754 C6 #12 0.349 C7 #13 -0.150 C8 #14 -0.150 C9 #15 0.177 C10 #16 -0.150 C11 #17 -0.150 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.400 H8 #25 0.400 H9 #26 0.400 H10 #27 0.450 H11 #28 0.450 H12 #29 0.150 H13 #30 0.150 H14 #31 0.150 H15 #32 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -254.74395 Bond Stretching 2.92370 Angle Bending 9.96352 Out-of-Plane Bending -0.92139 Stretch-Bend 0.81320 Bond Torsion Rotatable Bonds 23.93148 Ring Bonds 2.98511 Total Torsion 26.91659 Nonbonded vdW Repulsion 70.53027 vdW Attraction -38.80778 Net vdW 31.72249 Electrostatic -326.16206 RMS gradient = 3.12E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C9 #15 12 37 0 1.717 1.721 -0.004 0.004 3.378 N1 #2 C1 #3 55 1 0 1.480 1.454 0.026 0.221 4.646 N1 #2 C3 #7 55 57 0 1.333 1.319 0.014 0.098 7.227 N1 #2 C6 #12 55 37 0 1.367 1.352 0.015 0.102 6.615 C1 #3 N2 #4 1 40 0 1.441 1.446 -0.005 0.010 4.922 C1 #3 C4 #8 1 1 0 1.531 1.508 0.023 0.161 4.258 C1 #3 C5 #9 1 1 0 1.533 1.508 0.025 0.187 4.258 N2 #4 C2 #5 40 3 0 1.341 1.370 -0.029 0.401 6.110 N2 #4 H7 #24 40 28 0 1.013 1.018 -0.005 0.013 6.576 C2 #5 N3 #6 3 9 0 1.283 1.290 -0.007 0.037 10.077 C2 #5 N4 #10 3 40 0 1.347 1.370 -0.023 0.254 6.110 N3 #6 C3 #7 9 57 1 1.343 1.345 -0.002 0.002 6.824 C3 #7 N5 #11 57 55 0 1.316 1.319 -0.003 0.006 7.227 C4 #8 H1 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #8 H2 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #8 H3 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #9 H4 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #9 H5 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #9 H6 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 N4 #10 H8 #25 40 28 0 1.012 1.018 -0.006 0.015 6.576 N4 #10 H9 #26 40 28 0 1.017 1.018 -0.001 0.001 6.576 N5 #11 H10 #27 55 36 0 1.011 1.014 -0.003 0.005 6.744 N5 #11 H11 #28 55 36 0 1.005 1.014 -0.009 0.037 6.744 C6 #12 C7 #13 37 37 0 1.400 1.374 0.026 0.255 5.573 C6 #12 C11 #17 37 37 0 1.403 1.374 0.029 0.322 5.573 C7 #13 C8 #14 37 37 0 1.399 1.374 0.025 0.238 5.573 C7 #13 H12 #29 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #14 C9 #15 37 37 0 1.394 1.374 0.020 0.149 5.573 C8 #14 H13 #30 37 5 0 1.089 1.084 0.005 0.009 5.306 C9 #15 C10 #16 37 37 0 1.393 1.374 0.019 0.140 5.573 C10 #16 C11 #17 37 37 0 1.398 1.374 0.024 0.218 5.573 C10 #16 H14 #31 37 5 0 1.089 1.084 0.005 0.008 5.306 C11 #17 H15 #32 37 5 0 1.089 1.084 0.005 0.008 5.306 TOTAL BOND STRAIN ENERGY = 2.9237 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #2 C3 1 55 57 0 120.368 120.606 -0.238 0.001 0.751 C1 N1 #2 C6 1 55 37 0 120.266 117.035 3.231 0.231 1.032 C3 N1 #2 C6 57 55 37 0 119.364 115.816 3.548 0.299 1.110 N1 C1 #3 N2 55 1 40 0 106.349 105.786 0.563 0.009 1.322 N1 C1 #3 C4 55 1 1 0 110.330 107.604 2.726 0.184 1.150 N1 C1 #3 C5 55 1 1 0 112.581 107.604 4.977 0.603 1.150 N2 C1 #3 C4 40 1 1 0 109.082 108.678 0.404 0.004 1.130 N2 C1 #3 C5 40 1 1 0 107.502 108.678 -1.176 0.035 1.130 C4 C1 #3 C5 1 1 1 0 110.805 109.608 1.197 0.027 0.851 C1 N2 #4 C2 1 40 3 0 120.610 118.319 2.291 0.114 1.007 C1 N2 #4 H7 1 40 28 0 115.805 112.374 3.431 0.174 0.689 C2 N2 #4 H7 3 40 28 0 117.019 114.808 2.211 0.074 0.700 N2 C2 #5 N3 40 3 9 0 122.960 128.078 -5.118 0.502 0.844 N2 C2 #5 N4 40 3 40 0 114.085 117.002 -2.917 0.218 1.146 N3 C2 #5 N4 9 3 40 0 122.896 128.078 -5.182 0.515 0.844 C2 N3 #6 C3 3 9 57 1 117.154 115.780 1.374 0.046 1.125 N1 C3 #7 N3 55 57 9 1 123.039 128.143 -5.104 0.579 0.980 N1 C3 #7 N5 55 57 55 0 123.096 126.476 -3.380 0.219 0.855 N3 C3 #7 N5 9 57 55 1 113.864 128.143 -14.279 4.817 0.980 C1 C4 #8 H1 1 1 5 0 111.668 110.549 1.119 0.017 0.636 C1 C4 #8 H2 1 1 5 0 111.418 110.549 0.869 0.010 0.636 C1 C4 #8 H3 1 1 5 0 111.129 110.549 0.580 0.005 0.636 H1 C4 #8 H2 5 1 5 0 107.549 108.836 -1.287 0.019 0.516 H1 C4 #8 H3 5 1 5 0 107.399 108.836 -1.437 0.024 0.516 H2 C4 #8 H3 5 1 5 0 107.463 108.836 -1.373 0.022 0.516 C1 C5 #9 H4 1 1 5 0 112.036 110.549 1.487 0.031 0.636 C1 C5 #9 H5 1 1 5 0 111.026 110.549 0.477 0.003 0.636 C1 C5 #9 H6 1 1 5 0 111.214 110.549 0.665 0.006 0.636 H4 C5 #9 H5 5 1 5 0 107.225 108.836 -1.611 0.030 0.516 H4 C5 #9 H6 5 1 5 0 107.959 108.836 -0.877 0.009 0.516 H5 C5 #9 H6 5 1 5 0 107.152 108.836 -1.683 0.032 0.516 C2 N4 #10 H8 3 40 28 0 118.280 114.808 3.472 0.181 0.700 C2 N4 #10 H9 3 40 28 0 113.927 114.808 -0.881 0.012 0.700 H8 N4 #10 H9 28 40 28 0 111.170 109.160 2.010 0.049 0.560 C3 N5 #11 H10 57 55 36 0 115.255 119.499 -4.244 0.269 0.663 C3 N5 #11 H11 57 55 36 0 124.265 119.499 4.766 0.319 0.663 H10 N5 #11 H11 36 55 36 0 120.478 117.729 2.749 0.058 0.355 N1 C6 #12 C7 55 37 37 0 121.114 120.163 0.951 0.020 1.002 N1 C6 #12 C11 55 37 37 0 119.911 120.163 -0.252 0.001 1.002 C7 C6 #12 C11 37 37 37 0 118.951 119.977 -1.026 0.016 0.669 C6 C7 #13 C8 37 37 37 0 120.477 119.977 0.500 0.004 0.669 C6 C7 #13 H12 37 37 5 0 120.907 120.571 0.336 0.001 0.563 C8 C7 #13 H12 37 37 5 0 118.607 120.571 -1.964 0.048 0.563 C7 C8 #14 C9 37 37 37 0 119.928 119.977 -0.049 0.000 0.669 C7 C8 #14 H13 37 37 5 0 119.937 120.571 -0.634 0.005 0.563 C9 C8 #14 H13 37 37 5 0 120.135 120.571 -0.436 0.002 0.563 CL1 C9 #15 C8 12 37 37 0 119.871 118.495 1.376 0.039 0.950 CL1 C9 #15 C10 12 37 37 0 119.882 118.495 1.387 0.040 0.950 C8 C9 #15 C10 37 37 37 0 120.247 119.977 0.270 0.001 0.669 C9 C10 #16 C11 37 37 37 0 119.753 119.977 -0.224 0.001 0.669 C9 C10 #16 H14 37 37 5 0 120.251 120.571 -0.320 0.001 0.563 C11 C10 #16 H14 37 37 5 0 119.995 120.571 -0.576 0.004 0.563 C6 C11 #17 C10 37 37 37 0 120.638 119.977 0.661 0.006 0.669 C6 C11 #17 H15 37 37 5 0 120.298 120.571 -0.273 0.001 0.563 C10 C11 #17 H15 37 37 5 0 119.056 120.571 -1.515 0.029 0.563 TOTAL ANGLE STRAIN ENERGY = 9.9635 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #2 C3 1 55 57 0 120.368 -0.238 0.026 -0.003 0.166 C3 N1 #2 C1 57 55 1 0 120.368 -0.238 0.014 -0.002 0.211 C1 N1 #2 C6 1 55 37 0 120.266 3.231 0.026 0.064 0.300 C6 N1 #2 C1 37 55 1 0 120.266 3.231 0.015 0.036 0.300 C3 N1 #2 C6 57 55 37 0 119.364 3.548 0.014 0.037 0.300 C6 N1 #2 C3 37 55 57 0 119.364 3.548 0.015 0.040 0.300 N1 C1 #3 N2 55 1 40 0 106.349 0.563 0.026 0.011 0.300 N2 C1 #3 N1 40 1 55 0 106.349 0.563 -0.005 -0.002 0.300 N1 C1 #3 C4 55 1 1 0 110.330 2.726 0.026 0.054 0.300 C4 C1 #3 N1 1 1 55 0 110.330 2.726 0.023 0.048 0.300 N1 C1 #3 C5 55 1 1 0 112.581 4.977 0.026 0.099 0.300 C5 C1 #3 N1 1 1 55 0 112.581 4.977 0.025 0.095 0.300 N2 C1 #3 C4 40 1 1 0 109.082 0.404 -0.005 -0.002 0.300 C4 C1 #3 N2 1 1 40 0 109.082 0.404 0.023 0.007 0.300 N2 C1 #3 C5 40 1 1 0 107.502 -1.176 -0.005 0.005 0.300 C5 C1 #3 N2 1 1 40 0 107.502 -1.176 0.025 -0.022 0.300 C4 C1 #3 C5 1 1 1 0 110.805 1.197 0.023 0.015 0.206 C5 C1 #3 C4 1 1 1 0 110.805 1.197 0.025 0.016 0.206 C1 N2 #4 C2 1 40 3 0 120.610 2.291 -0.005 -0.009 0.300 C2 N2 #4 C1 3 40 1 0 120.610 2.291 -0.029 -0.051 0.300 C1 N2 #4 H7 1 40 28 0 115.805 3.431 -0.005 -0.011 0.238 H7 N2 #4 C1 28 40 1 0 115.805 3.431 -0.005 -0.004 0.091 C2 N2 #4 H7 3 40 28 0 117.019 2.211 -0.029 -0.037 0.228 H7 N2 #4 C2 28 40 3 0 117.019 2.211 -0.005 -0.003 0.104 N2 C2 #5 N3 40 3 9 0 122.960 -5.118 -0.029 0.098 0.260 N3 C2 #5 N2 9 3 40 0 122.960 -5.118 -0.007 0.062 0.680 N2 C2 #5 N4 40 3 40 0 114.085 -2.917 -0.029 0.104 0.482 N4 C2 #5 N2 40 3 40 0 114.085 -2.917 -0.023 0.083 0.482 N3 C2 #5 N4 9 3 40 0 122.896 -5.182 -0.007 0.062 0.680 N4 C2 #5 N3 40 3 9 0 122.896 -5.182 -0.023 0.080 0.260 C2 N3 #6 C3 3 9 57 2 117.154 1.374 -0.007 -0.007 0.300 C3 N3 #6 C2 57 9 3 2 117.154 1.374 -0.002 -0.002 0.300 N1 C3 #7 N3 55 57 9 1 123.039 -5.104 0.014 -0.054 0.300 N3 C3 #7 N1 9 57 55 1 123.039 -5.104 -0.002 0.008 0.300 N1 C3 #7 N5 55 57 55 0 123.096 -3.380 0.014 -0.015 0.125 N5 C3 #7 N1 55 57 55 0 123.096 -3.380 -0.003 0.004 0.125 N3 C3 #7 N5 9 57 55 1 113.864 -14.279 -0.002 0.023 0.300 N5 C3 #7 N3 55 57 9 1 113.864 -14.279 -0.003 0.038 0.300 C1 C4 #8 H1 1 1 5 0 111.668 1.119 0.023 0.015 0.227 H1 C4 #8 C1 5 1 1 0 111.668 1.119 0.001 0.000 0.070 C1 C4 #8 H2 1 1 5 0 111.418 0.869 0.023 0.012 0.227 H2 C4 #8 C1 5 1 1 0 111.418 0.869 0.003 0.000 0.070 C1 C4 #8 H3 1 1 5 0 111.129 0.580 0.023 0.008 0.227 H3 C4 #8 C1 5 1 1 0 111.129 0.580 0.003 0.000 0.070 H1 C4 #8 H2 5 1 5 0 107.549 -1.287 0.001 0.000 0.115 H2 C4 #8 H1 5 1 5 0 107.549 -1.287 0.003 -0.001 0.115 H1 C4 #8 H3 5 1 5 0 107.399 -1.437 0.001 -0.001 0.115 H3 C4 #8 H1 5 1 5 0 107.399 -1.437 0.003 -0.001 0.115 H2 C4 #8 H3 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115 H3 C4 #8 H2 5 1 5 0 107.463 -1.373 0.003 -0.001 0.115 C1 C5 #9 H4 1 1 5 0 112.036 1.487 0.025 0.021 0.227 H4 C5 #9 C1 5 1 1 0 112.036 1.487 0.002 0.001 0.070 C1 C5 #9 H5 1 1 5 0 111.026 0.477 0.025 0.007 0.227 H5 C5 #9 C1 5 1 1 0 111.026 0.477 0.004 0.000 0.070 C1 C5 #9 H6 1 1 5 0 111.214 0.665 0.025 0.010 0.227 H6 C5 #9 C1 5 1 1 0 111.214 0.665 0.003 0.000 0.070 H4 C5 #9 H5 5 1 5 0 107.225 -1.611 0.002 -0.001 0.115 H5 C5 #9 H4 5 1 5 0 107.225 -1.611 0.004 -0.002 0.115 H4 C5 #9 H6 5 1 5 0 107.959 -0.877 0.002 -0.001 0.115 H6 C5 #9 H4 5 1 5 0 107.959 -0.877 0.003 -0.001 0.115 H5 C5 #9 H6 5 1 5 0 107.152 -1.683 0.004 -0.002 0.115 H6 C5 #9 H5 5 1 5 0 107.152 -1.683 0.003 -0.002 0.115 C2 N4 #10 H8 3 40 28 0 118.280 3.472 -0.023 -0.047 0.228 H8 N4 #10 C2 28 40 3 0 118.280 3.472 -0.006 -0.005 0.104 C2 N4 #10 H9 3 40 28 0 113.927 -0.881 -0.023 0.012 0.228 H9 N4 #10 C2 28 40 3 0 113.927 -0.881 -0.001 0.000 0.104 H8 N4 #10 H9 28 40 28 0 111.170 2.010 -0.006 -0.003 0.094 H9 N4 #10 H8 28 40 28 0 111.170 2.010 -0.001 -0.001 0.094 C3 N5 #11 H10 57 55 36 0 115.255 -4.244 -0.003 0.003 0.080 H10 N5 #11 C3 36 55 57 0 115.255 -4.244 -0.003 0.003 0.093 C3 N5 #11 H11 57 55 36 0 124.265 4.766 -0.003 -0.003 0.080 H11 N5 #11 C3 36 55 57 0 124.265 4.766 -0.009 -0.010 0.093 H10 N5 #11 H11 36 55 36 0 120.478 2.749 -0.003 -0.002 0.106 H11 N5 #11 H10 36 55 36 0 120.478 2.749 -0.009 -0.006 0.106 N1 C6 #12 C7 55 37 37 0 121.114 0.951 0.015 0.011 0.300 C7 C6 #12 N1 37 37 55 0 121.114 0.951 0.026 0.019 0.300 N1 C6 #12 C11 55 37 37 0 119.911 -0.252 0.015 -0.003 0.300 C11 C6 #12 N1 37 37 55 0 119.911 -0.252 0.029 -0.006 0.300 C7 C6 #12 C11 37 37 37 0 118.951 -1.026 0.026 0.027 -0.411 C11 C6 #12 C7 37 37 37 0 118.951 -1.026 0.029 0.031 -0.411 C6 C7 #13 C8 37 37 37 0 120.477 0.500 0.026 -0.013 -0.411 C8 C7 #13 C6 37 37 37 0 120.477 0.500 0.025 -0.013 -0.411 C6 C7 #13 H12 37 37 5 0 120.907 0.336 0.026 0.005 0.250 H12 C7 #13 C6 5 37 37 0 120.907 0.336 0.003 0.001 0.279 C8 C7 #13 H12 37 37 5 0 118.607 -1.964 0.025 -0.031 0.250 H12 C7 #13 C8 5 37 37 0 118.607 -1.964 0.003 -0.004 0.279 C7 C8 #14 C9 37 37 37 0 119.928 -0.049 0.025 0.001 -0.411 C9 C8 #14 C7 37 37 37 0 119.928 -0.049 0.020 0.001 -0.411 C7 C8 #14 H13 37 37 5 0 119.937 -0.634 0.025 -0.010 0.250 H13 C8 #14 C7 5 37 37 0 119.937 -0.634 0.005 -0.002 0.279 C9 C8 #14 H13 37 37 5 0 120.135 -0.436 0.020 -0.005 0.250 H13 C8 #14 C9 5 37 37 0 120.135 -0.436 0.005 -0.001 0.279 CL1 C9 #15 C8 12 37 37 0 119.871 1.376 -0.004 -0.007 0.500 C8 C9 #15 CL1 37 37 12 0 119.871 1.376 0.020 0.020 0.300 CL1 C9 #15 C10 12 37 37 0 119.882 1.387 -0.004 -0.007 0.500 C10 C9 #15 CL1 37 37 12 0 119.882 1.387 0.019 0.020 0.300 C8 C9 #15 C10 37 37 37 0 120.247 0.270 0.020 -0.005 -0.411 C10 C9 #15 C8 37 37 37 0 120.247 0.270 0.019 -0.005 -0.411 C9 C10 #16 C11 37 37 37 0 119.753 -0.224 0.019 0.004 -0.411 C11 C10 #16 C9 37 37 37 0 119.753 -0.224 0.024 0.006 -0.411 C9 C10 #16 H14 37 37 5 0 120.251 -0.320 0.019 -0.004 0.250 H14 C10 #16 C9 5 37 37 0 120.251 -0.320 0.005 -0.001 0.279 C11 C10 #16 H14 37 37 5 0 119.995 -0.576 0.024 -0.009 0.250 H14 C10 #16 C11 5 37 37 0 119.995 -0.576 0.005 -0.002 0.279 C6 C11 #17 C10 37 37 37 0 120.638 0.661 0.029 -0.020 -0.411 C10 C11 #17 C6 37 37 37 0 120.638 0.661 0.024 -0.016 -0.411 C6 C11 #17 H15 37 37 5 0 120.298 -0.273 0.029 -0.005 0.250 H15 C11 #17 C6 5 37 37 0 120.298 -0.273 0.005 -0.001 0.279 C10 C11 #17 H15 37 37 5 0 119.056 -1.515 0.024 -0.023 0.250 H15 C11 #17 C10 5 37 37 0 119.056 -1.515 0.005 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8132 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C3 C6 #12 1 55 57 37 -0.370 0.000 0.020 C1 N1 C6 C3 #7 1 55 37 57 0.369 0.000 0.020 C3 N1 C6 C1 #3 57 55 37 1 -0.366 0.000 0.020 C1 N2 C2 H7 #24 1 40 3 28 -26.110 -0.075 -0.005 C1 N2 H7 C2 #5 1 40 28 3 24.880 -0.068 -0.005 C2 N2 H7 C1 #3 3 40 28 1 -25.161 -0.069 -0.005 N2 C2 N3 N4 #10 40 3 9 40 2.487 0.008 0.057 N2 C2 N4 N3 #6 40 3 40 9 -2.285 0.007 0.057 N3 C2 N4 N2 #4 9 3 40 40 2.485 0.008 0.057 N1 C3 N3 N5 #11 55 57 9 55 0.248 0.000 0.080 N1 C3 N5 N3 #6 55 57 55 9 -0.248 0.000 0.080 N3 C3 N5 N1 #2 9 57 55 55 0.227 0.000 0.080 C2 N4 H8 H9 #26 3 40 28 28 41.598 -0.266 -0.007 C2 N4 H9 H8 #25 3 40 28 28 -39.764 -0.243 -0.007 H8 N4 H9 C2 #5 28 40 28 3 38.827 -0.231 -0.007 C3 N5 H10 H11 #28 57 55 36 36 0.336 0.000 0.020 C3 N5 H11 H10 #27 57 55 36 36 -0.368 0.000 0.020 H10 N5 H11 C3 #7 36 55 36 57 0.353 0.000 0.020 N1 C6 C7 C11 #17 55 37 37 37 -1.567 0.002 0.035 N1 C6 C11 C7 #13 55 37 37 37 1.548 0.002 0.035 C7 C6 C11 N1 #2 37 37 37 55 -1.533 0.002 0.035 C6 C7 C8 H12 #29 37 37 37 5 0.945 0.000 0.015 C6 C7 H12 C8 #14 37 37 5 37 -0.949 0.000 0.015 C8 C7 H12 C6 #12 37 37 5 37 0.927 0.000 0.015 C7 C8 C9 H13 #30 37 37 37 5 0.138 0.000 0.015 C7 C8 H13 C9 #15 37 37 5 37 -0.138 0.000 0.015 C9 C8 H13 C7 #13 37 37 5 37 0.139 0.000 0.015 CL1 C9 C8 C10 #16 12 37 37 37 0.314 0.000 0.035 CL1 C9 C10 C8 #14 12 37 37 37 -0.314 0.000 0.035 C8 C9 C10 CL1 #1 37 37 37 12 0.315 0.000 0.035 C9 C10 C11 H14 #31 37 37 37 5 -0.279 0.000 0.015 C9 C10 H14 C11 #17 37 37 5 37 0.280 0.000 0.015 C11 C10 H14 C9 #15 37 37 5 37 -0.280 0.000 0.015 C6 C11 C10 H15 #32 37 37 37 5 0.883 0.000 0.015 C6 C11 H15 C10 #16 37 37 5 37 -0.880 0.000 0.015 C10 C11 H15 C6 #12 37 37 5 37 0.869 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9214 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C9 #15 C8 #14 C7 12 37 37 37 0 -179.905 0.000 0.000 7.000 0.000 CL1 C9 #15 C8 #14 H13 12 37 37 5 0 -0.064 0.000 0.000 7.000 0.000 CL1 C9 #15 C10 #16 C11 12 37 37 37 0 179.828 0.000 0.000 7.000 0.000 CL1 C9 #15 C10 #16 H14 12 37 37 5 0 -0.495 0.001 0.000 7.000 0.000 N1 C1 #3 N2 #4 C2 55 1 40 3 0 34.991 0.093 0.000 0.000 0.250 N1 C1 #3 N2 #4 H7 55 1 40 28 0 -174.273 0.006 0.000 0.000 0.250 N1 C1 #3 C4 #8 H1 55 1 1 5 0 69.866 0.020 0.000 0.000 0.300 N1 C1 #3 C4 #8 H2 55 1 1 5 0 -50.422 0.018 0.000 0.000 0.300 N1 C1 #3 C4 #8 H3 55 1 1 5 0 -170.235 0.019 0.000 0.000 0.300 N1 C1 #3 C5 #9 H4 55 1 1 5 0 -65.600 0.006 0.000 0.000 0.300 N1 C1 #3 C5 #9 H5 55 1 1 5 0 174.543 0.006 0.000 0.000 0.300 N1 C1 #3 C5 #9 H6 55 1 1 5 0 55.326 0.004 0.000 0.000 0.300 N1 C3 #7 N3 #6 C2 55 57 9 3 1 12.941 0.090 0.000 1.800 0.000 N1 C3 #7 N5 #11 H10 55 57 55 36 0 -179.578 0.001 0.273 8.025 0.692 N1 C3 #7 N5 #11 H11 55 57 55 36 0 0.829 0.966 0.273 8.025 0.692 N1 C6 #12 C7 #13 C8 55 37 37 37 0 179.045 0.002 0.000 7.000 0.000 N1 C6 #12 C7 #13 H12 55 37 37 5 0 0.146 0.000 0.000 7.000 0.000 N1 C6 #12 C11 #17 C10 55 37 37 37 0 -179.145 0.002 0.000 7.000 0.000 N1 C6 #12 C11 #17 H15 55 37 37 5 0 1.878 0.008 0.000 7.000 0.000 C1 N1 #2 C3 #7 N3 1 55 57 9 0 2.838 0.025 0.000 10.000 0.000 C1 N1 #2 C3 #7 N5 1 55 57 55 0 -176.866 0.036 -0.428 12.044 0.000 C1 N1 #2 C6 #12 C7 1 55 37 37 0 79.356 4.636 0.000 4.800 0.000 C1 N1 #2 C6 #12 C11 1 55 37 37 0 -102.452 4.577 0.000 4.800 0.000 C1 N2 #4 C2 #5 N3 1 40 3 9 0 -23.973 0.644 0.000 3.900 0.000 C1 N2 #4 C2 #5 N4 1 40 3 40 0 158.751 0.512 0.000 3.900 0.000 N2 C1 #3 N1 #2 C3 40 1 55 57 0 -24.797 0.000 0.000 0.000 0.000 N2 C1 #3 N1 #2 C6 40 1 55 37 0 154.775 0.000 0.000 0.000 0.000 N2 C1 #3 C4 #8 H1 40 1 1 5 0 -173.659 0.008 0.000 0.000 0.300 N2 C1 #3 C4 #8 H2 40 1 1 5 0 66.053 0.007 0.000 0.000 0.300 N2 C1 #3 C4 #8 H3 40 1 1 5 0 -53.760 0.008 0.000 0.000 0.300 N2 C1 #3 C5 #9 H4 40 1 1 5 0 177.605 0.001 0.000 0.000 0.300 N2 C1 #3 C5 #9 H5 40 1 1 5 0 57.749 0.001 0.000 0.000 0.300 N2 C1 #3 C5 #9 H6 40 1 1 5 0 -61.468 0.000 0.000 0.000 0.300 N2 C2 #5 N3 #6 C3 40 3 9 57 0 -2.550 0.032 0.000 16.000 0.000 N2 C2 #5 N4 #10 H8 40 3 40 28 0 -40.441 1.668 0.178 3.149 0.778 N2 C2 #5 N4 #10 H9 40 3 40 28 0 -173.862 0.056 0.178 3.149 0.778 C2 N2 #4 C1 #3 C4 3 40 1 1 0 -83.995 0.086 0.000 0.000 0.250 C2 N2 #4 C1 #3 C5 3 40 1 1 0 155.794 0.088 0.000 0.000 0.250 C2 N3 #6 C3 #7 N5 3 9 57 55 1 -167.330 0.087 0.000 1.800 0.000 N3 C2 #5 N2 #4 H7 9 3 40 28 0 -174.369 0.037 1.496 4.369 -0.417 N3 C2 #5 N4 #10 H8 9 3 40 28 0 142.281 1.501 1.496 4.369 -0.417 N3 C2 #5 N4 #10 H9 9 3 40 28 0 8.860 1.196 1.496 4.369 -0.417 N3 C3 #7 N1 #2 C6 9 57 55 37 0 -176.738 0.032 0.000 10.000 0.000 N3 C3 #7 N5 #11 H10 9 57 55 36 2 0.694 0.001 0.000 4.800 0.000 N3 C3 #7 N5 #11 H11 9 57 55 36 2 -178.899 0.002 0.000 4.800 0.000 C3 N1 #2 C1 #3 C4 57 55 1 1 0 93.369 0.000 0.000 0.000 0.000 C3 N1 #2 C1 #3 C5 57 55 1 1 0 -142.276 0.000 0.000 0.000 0.000 C3 N1 #2 C6 #12 C7 57 55 37 37 0 -101.068 4.623 0.000 4.800 0.000 C3 N1 #2 C6 #12 C11 57 55 37 37 0 77.124 4.562 0.000 4.800 0.000 C3 N3 #6 C2 #5 N4 57 9 3 40 0 174.488 0.148 0.000 16.000 0.000 C4 C1 #3 N1 #2 C6 1 1 55 37 0 -87.060 0.000 0.000 0.000 0.000 C4 C1 #3 N2 #4 H7 1 1 40 28 0 66.741 0.008 0.000 0.000 0.250 C4 C1 #3 C5 #9 H4 1 1 1 5 0 58.493 0.029 0.639 -0.630 0.264 C4 C1 #3 C5 #9 H5 1 1 1 5 0 -61.363 -0.012 0.639 -0.630 0.264 C4 C1 #3 C5 #9 H6 1 1 1 5 0 179.420 0.000 0.639 -0.630 0.264 C5 C1 #3 N1 #2 C6 1 1 55 37 0 37.296 0.000 0.000 0.000 0.000 C5 C1 #3 N2 #4 H7 1 1 40 28 0 -53.470 0.007 0.000 0.000 0.250 C5 C1 #3 C4 #8 H1 1 1 1 5 0 -55.503 0.076 0.639 -0.630 0.264 C5 C1 #3 C4 #8 H2 1 1 1 5 0 -175.792 0.001 0.639 -0.630 0.264 C5 C1 #3 C4 #8 H3 1 1 1 5 0 64.396 -0.051 0.639 -0.630 0.264 N4 C2 #5 N2 #4 H7 40 3 40 28 0 8.355 0.985 0.178 3.149 0.778 N5 C3 #7 N1 #2 C6 55 57 55 37 0 3.558 0.039 0.000 10.000 0.000 C6 C7 #13 C8 #14 C9 37 37 37 37 0 -0.253 0.000 0.000 7.000 0.000 C6 C7 #13 C8 #14 H13 37 37 37 5 0 179.906 0.000 0.000 7.000 0.000 C6 C11 #17 C10 #16 C9 37 37 37 37 0 0.407 0.000 0.000 7.000 0.000 C6 C11 #17 C10 #16 H14 37 37 37 5 0 -179.271 0.001 0.000 7.000 0.000 C7 C6 #12 C11 #17 C10 37 37 37 37 0 -0.914 0.002 0.000 7.000 0.000 C7 C6 #12 C11 #17 H15 37 37 37 5 0 -179.891 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 C10 37 37 37 37 0 -0.268 0.000 0.000 7.000 0.000 C8 C7 #13 C6 #12 C11 37 37 37 37 0 0.836 0.001 0.000 7.000 0.000 C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.191 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H14 37 37 37 5 0 179.868 0.000 0.000 7.000 0.000 C9 C8 #14 C7 #13 H12 37 37 37 5 0 178.671 0.004 0.000 7.000 0.000 C9 C10 #16 C11 #17 H15 37 37 37 5 0 179.396 0.001 0.000 7.000 0.000 C10 C9 #15 C8 #14 H13 37 37 37 5 0 179.572 0.000 0.000 7.000 0.000 C11 C6 #12 C7 #13 H12 37 37 37 5 0 -178.063 0.008 0.000 7.000 0.000 H12 C7 #13 C8 #14 H13 5 37 37 5 0 -1.170 0.003 0.000 7.000 0.000 H14 C10 #16 C11 #17 H15 5 37 37 5 0 -0.281 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 26.9166 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -270.508 31.722 70.530 -38.808 -326.162 23.931 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N1 #2 2.667 2.640 4.075 -1.435 -34.928 3.846 0.068 N3 #6 C1 #3 2.818 1.548 2.620 -1.073 -48.535 3.867 0.069 C3 #7 N2 #4 2.627 3.594 5.352 -1.759 -69.340 3.890 0.070 C4 #8 C2 #5 3.156 0.431 1.023 -0.592 0.000 3.961 0.068 C4 #8 N3 #6 3.535 -0.036 0.213 -0.249 0.000 3.867 0.069 C4 #8 C3 #7 3.286 0.150 0.573 -0.423 0.000 3.914 0.068 C5 #9 C2 #5 3.637 -0.039 0.198 -0.237 0.000 3.961 0.068 C5 #9 N3 #6 4.158 -0.059 0.027 -0.086 0.000 3.867 0.069 C5 #9 C3 #7 3.664 -0.053 0.156 -0.208 0.000 3.914 0.068 N4 #10 N1 #2 4.011 -0.064 0.034 -0.098 48.163 3.791 0.071 N4 #10 C1 #3 3.574 -0.035 0.218 -0.253 -50.155 3.914 0.070 N4 #10 C3 #7 3.507 -0.020 0.255 -0.275 -54.151 3.890 0.070 N4 #10 C4 #8 4.113 -0.064 0.037 -0.101 0.000 3.914 0.070 N5 #11 C1 #3 3.674 -0.064 0.112 -0.176 -43.324 3.819 0.068 N5 #11 N2 #4 3.925 -0.068 0.046 -0.113 51.621 3.791 0.071 N5 #11 C2 #5 3.389 0.016 0.324 -0.308 -30.049 3.846 0.068 C6 #12 CL1 #1 4.521 -0.110 0.044 -0.154 -4.488 4.142 0.136 C6 #12 N2 #4 3.590 0.008 0.308 -0.300 -19.560 4.055 0.068 C6 #12 C2 #5 4.023 -0.066 0.084 -0.150 15.651 4.095 0.067 C6 #12 N3 #6 3.584 -0.006 0.273 -0.278 -15.570 4.015 0.066 C6 #12 C4 #8 3.253 0.411 0.986 -0.575 0.000 4.075 0.067 C6 #12 C5 #9 2.889 2.046 3.274 -1.228 0.000 4.075 0.067 C6 #12 N5 #11 2.724 2.846 4.318 -1.472 -23.639 3.975 0.064 C7 #13 CL1 #1 3.997 -0.130 0.214 -0.344 1.634 4.142 0.136 C7 #13 C1 #3 3.248 0.421 1.001 -0.580 -9.726 4.075 0.067 C7 #13 N2 #4 4.551 -0.049 0.015 -0.064 8.869 4.055 0.068 C7 #13 N3 #6 4.516 -0.047 0.014 -0.061 7.102 4.015 0.066 C7 #13 C3 #7 3.294 0.298 0.807 -0.509 -10.165 4.055 0.066 C7 #13 C4 #8 3.425 0.143 0.555 -0.412 0.000 4.075 0.067 C7 #13 C5 #9 3.656 -0.013 0.257 -0.270 0.000 4.075 0.067 C7 #13 N5 #11 3.512 0.011 0.298 -0.288 10.549 3.975 0.064 C8 #14 N1 #2 3.684 -0.044 0.167 -0.211 6.932 3.975 0.064 C8 #14 C1 #3 4.524 -0.050 0.017 -0.067 -9.351 4.075 0.067 C8 #14 C3 #7 4.516 -0.049 0.016 -0.065 -9.926 4.055 0.066 C8 #14 C5 #9 4.627 -0.045 0.013 -0.058 0.000 4.075 0.067 C8 #14 N5 #11 4.487 -0.045 0.013 -0.058 8.283 3.975 0.064 C9 #15 N1 #2 4.171 -0.059 0.035 -0.094 -9.649 3.975 0.064 C9 #15 C6 #12 2.804 3.831 5.644 -1.812 5.390 4.193 0.068 C10 #16 N1 #2 3.678 -0.043 0.171 -0.213 6.944 3.975 0.064 C10 #16 C1 #3 4.649 -0.044 0.012 -0.056 -9.102 4.075 0.067 C10 #16 C3 #7 4.376 -0.055 0.025 -0.080 -10.239 4.055 0.066 C10 #16 C5 #9 4.424 -0.055 0.023 -0.078 0.000 4.075 0.067 C10 #16 N5 #11 4.252 -0.056 0.027 -0.083 8.736 3.975 0.064 C10 #16 C7 #13 2.793 3.980 5.838 -1.858 1.971 4.193 0.068 C11 #17 CL1 #1 3.995 -0.130 0.216 -0.346 1.635 4.142 0.136 C11 #17 C1 #3 3.420 0.148 0.563 -0.416 -9.244 4.075 0.067 C11 #17 N2 #4 4.328 -0.059 0.029 -0.089 9.319 4.055 0.068 C11 #17 N3 #6 4.323 -0.056 0.025 -0.082 7.416 4.015 0.066 C11 #17 C3 #7 3.098 0.800 1.555 -0.755 -10.796 4.055 0.066 C11 #17 C4 #8 4.487 -0.052 0.019 -0.071 0.000 4.075 0.067 C11 #17 C5 #9 3.395 0.177 0.613 -0.436 0.000 4.075 0.067 C11 #17 N5 #11 3.204 0.334 0.855 -0.521 11.547 3.975 0.064 C11 #17 C8 #14 2.789 4.043 5.920 -1.877 1.974 4.193 0.068 H1 #18 N1 #2 2.827 0.097 0.318 -0.221 0.000 3.409 0.033 H1 #18 N2 #4 3.381 -0.026 0.058 -0.084 0.000 3.563 0.030 H1 #18 C3 #7 3.832 -0.025 0.011 -0.036 0.000 3.563 0.029 H1 #18 C5 #9 2.755 0.331 0.649 -0.317 0.000 3.599 0.028 H1 #18 C6 #12 3.144 0.073 0.239 -0.166 0.000 3.793 0.025 H1 #18 C7 #13 2.910 0.281 0.555 -0.274 0.000 3.793 0.025 H1 #18 C8 #14 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H2 #19 N1 #2 2.673 0.271 0.588 -0.317 0.000 3.409 0.033 H2 #19 N2 #4 2.746 0.318 0.640 -0.322 0.000 3.563 0.030 H2 #19 C2 #5 3.003 0.087 0.276 -0.189 0.000 3.633 0.027 H2 #19 N3 #6 3.164 -0.012 0.106 -0.118 0.000 3.489 0.031 H2 #19 C3 #7 3.077 0.025 0.175 -0.149 0.000 3.563 0.029 H2 #19 C5 #9 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028 H2 #19 C6 #12 3.570 -0.020 0.053 -0.073 0.000 3.793 0.025 H2 #19 C7 #13 3.651 -0.023 0.040 -0.063 0.000 3.793 0.025 H3 #20 N1 #2 3.425 -0.033 0.031 -0.064 0.000 3.409 0.033 H3 #20 N2 #4 2.646 0.526 0.934 -0.408 0.000 3.563 0.030 H3 #20 C2 #5 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027 H3 #20 C5 #9 2.818 0.237 0.511 -0.274 0.000 3.599 0.028 H4 #21 N1 #2 2.840 0.087 0.302 -0.215 0.000 3.409 0.033 H4 #21 N2 #4 3.370 -0.025 0.060 -0.085 0.000 3.563 0.030 H4 #21 C4 #8 2.784 0.284 0.581 -0.296 0.000 3.599 0.028 H4 #21 C6 #12 2.734 0.627 1.035 -0.408 0.000 3.793 0.025 H4 #21 C7 #13 3.161 0.065 0.226 -0.161 0.000 3.793 0.025 H4 #21 C8 #14 3.918 -0.024 0.016 -0.040 0.000 3.793 0.025 H4 #21 C10 #16 3.972 -0.023 0.014 -0.036 0.000 3.793 0.025 H4 #21 C11 #17 3.228 0.037 0.177 -0.140 0.000 3.793 0.025 H4 #21 H1 #18 2.566 0.019 0.131 -0.112 0.000 2.970 0.022 H5 #22 N1 #2 3.454 -0.032 0.028 -0.060 0.000 3.409 0.033 H5 #22 N2 #4 2.647 0.525 0.932 -0.407 0.000 3.563 0.030 H5 #22 C4 #8 2.792 0.272 0.563 -0.291 0.000 3.599 0.028 H5 #22 C6 #12 3.960 -0.023 0.014 -0.037 0.000 3.793 0.025 H5 #22 H1 #18 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022 H5 #22 H3 #20 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H6 #23 N1 #2 2.751 0.168 0.432 -0.264 0.000 3.409 0.033 H6 #23 N2 #4 2.679 0.449 0.825 -0.377 0.000 3.563 0.030 H6 #23 C2 #5 3.799 -0.026 0.015 -0.041 0.000 3.633 0.027 H6 #23 C3 #7 3.752 -0.026 0.015 -0.041 0.000 3.563 0.029 H6 #23 C4 #8 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H6 #23 C6 #12 3.032 0.148 0.359 -0.210 0.000 3.793 0.025 H6 #23 C11 #17 3.086 0.107 0.295 -0.188 0.000 3.793 0.025 H7 #24 N1 #2 3.272 -0.034 0.022 -0.056 -20.777 3.146 0.036 H7 #24 C4 #8 2.749 0.073 0.280 -0.207 0.000 3.276 0.033 H7 #24 C5 #9 2.621 0.196 0.477 -0.281 0.000 3.276 0.033 H7 #24 N4 #10 2.378 -0.009 0.053 -0.062 -34.878 2.602 0.017 H7 #24 H3 #20 2.552 -0.011 0.065 -0.076 0.000 2.792 0.021 H7 #24 H5 #22 2.431 0.013 0.117 -0.104 0.000 2.792 0.021 H7 #24 H6 #23 2.955 -0.019 0.010 -0.029 0.000 2.792 0.021 H8 #25 N2 #4 2.503 -0.016 0.028 -0.045 -31.964 2.602 0.017 H8 #25 H7 #24 2.240 0.026 0.144 -0.118 23.203 2.614 0.022 H9 #26 N3 #6 2.465 -0.017 0.029 -0.045 -25.786 2.561 0.018 H10 #27 N1 #2 3.201 -0.035 0.029 -0.064 -23.885 3.146 0.036 H10 #27 C2 #5 3.576 -0.027 0.012 -0.039 22.667 3.299 0.033 H10 #27 N3 #6 2.312 -0.005 0.063 -0.069 -30.896 2.561 0.018 H11 #28 N1 #2 2.625 0.092 0.326 -0.234 -29.030 3.146 0.036 H11 #28 C6 #12 2.483 0.690 1.171 -0.481 20.590 3.403 0.031 H11 #28 C7 #13 3.087 -0.012 0.106 -0.118 -7.146 3.403 0.031 H11 #28 C10 #16 3.570 -0.029 0.017 -0.046 -6.193 3.403 0.031 H11 #28 C11 #17 2.779 0.128 0.362 -0.234 -7.924 3.403 0.031 H12 #29 N1 #2 2.675 0.268 0.583 -0.316 -9.499 3.409 0.033 H12 #29 C1 #3 3.270 -0.012 0.093 -0.105 12.882 3.599 0.028 H12 #29 C3 #7 3.458 -0.028 0.042 -0.070 12.919 3.563 0.029 H12 #29 C4 #8 2.963 0.097 0.295 -0.199 0.000 3.599 0.028 H12 #29 C9 #15 3.393 -0.003 0.098 -0.102 1.921 3.793 0.025 H12 #29 C10 #16 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H12 #29 C11 #17 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H12 #29 H1 #18 2.347 0.157 0.355 -0.198 0.000 2.970 0.022 H12 #29 H2 #19 3.005 -0.021 0.019 -0.040 0.000 2.970 0.022 H13 #30 CL1 #1 2.848 0.601 1.187 -0.586 -2.281 3.713 0.053 H13 #30 C6 #12 3.414 -0.006 0.091 -0.098 3.763 3.793 0.025 H13 #30 C10 #16 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #30 C11 #17 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H13 #30 H12 #29 2.463 0.064 0.209 -0.146 2.230 2.970 0.022 H14 #31 CL1 #1 2.850 0.596 1.179 -0.583 -2.280 3.713 0.053 H14 #31 C6 #12 3.418 -0.007 0.090 -0.097 3.759 3.793 0.025 H14 #31 C7 #13 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H14 #31 C8 #14 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H15 #32 N1 #2 2.646 0.317 0.656 -0.339 -9.603 3.409 0.033 H15 #32 C1 #3 3.547 -0.028 0.034 -0.062 11.889 3.599 0.028 H15 #32 C3 #7 3.118 0.013 0.150 -0.137 14.305 3.563 0.029 H15 #32 C5 #9 3.453 -0.026 0.048 -0.074 0.000 3.599 0.028 H15 #32 N5 #11 3.279 -0.031 0.054 -0.084 -11.287 3.409 0.033 H15 #32 C7 #13 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H15 #32 C8 #14 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H15 #32 C9 #15 3.395 -0.003 0.098 -0.101 1.920 3.793 0.025 H15 #32 H6 #23 2.840 -0.020 0.038 -0.058 0.000 2.970 0.022 H15 #32 H14 #31 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-1--(6-METHOXY-2-METHYL-4-PYRIMIDINIUMYL)-SULFANILAMIDE MO 981051409 New Structure Name/Conformational Index: DABHAP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 17 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N7 #7 NC=C S8 #8 SO2N O9 #9 O2S O10 #10 O2S N11 #11 N=C C12 #12 C=N C13 #13 C=C C14 #14 C=C N15 #15 N=C C16 #16 C=N N17 #17 NC=N O18 #18 OC=C C19 #19 CR C20 #20 CR H2 #21 HC H3 #22 HC H5 #23 HC H6 #24 HC H7 #25 HNCC H71 #26 HNCC H13 #27 HC H17 #28 HNCN H19 #29 HC H191 #30 HC H192 #31 HC H20 #32 HC H201 #33 HC H202 #34 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N7 #7 40 S8 #8 18 O9 #9 32 O10 #10 32 N11 #11 9 C12 #12 3 C13 #13 2 C14 #14 2 N15 #15 9 C16 #16 3 N17 #17 40 O18 #18 6 C19 #19 1 C20 #20 1 H2 #21 5 H3 #22 5 H5 #23 5 H6 #24 5 H7 #25 28 H71 #26 28 H13 #27 5 H17 #28 28 H19 #29 5 H191 #30 5 H192 #31 5 H20 #32 5 H201 #33 5 H202 #34 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 S8 #8 0.000 O9 #9 0.000 O10 #10 0.000 N11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 N15 #15 0.000 C16 #16 0.000 N17 #17 0.000 O18 #18 0.000 C19 #19 0.000 C20 #20 0.000 H2 #21 0.000 H3 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H71 #26 0.000 H13 #27 0.000 H17 #28 0.000 H19 #29 0.000 H191 #30 0.000 H192 #31 0.000 H20 #32 0.000 H201 #33 0.000 H202 #34 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009 C5 #5 -0.150 C6 #6 -0.150 N7 #7 -0.900 S8 #8 1.497 O9 #9 -0.650 O10 #10 -0.650 N11 #11 -0.638 C12 #12 0.486 C13 #13 -0.136 C14 #14 0.248 N15 #15 -0.621 C16 #16 0.439 N17 #17 -0.500 O18 #18 -0.357 C19 #19 0.280 C20 #20 0.061 H2 #21 0.150 H3 #22 0.150 H5 #23 0.150 H6 #24 0.150 H7 #25 0.400 H71 #26 0.400 H13 #27 0.150 H17 #28 0.400 H19 #29 0.000 H191 #30 0.000 H192 #31 0.000 H20 #32 0.000 H201 #33 0.000 H202 #34 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -61.26977 Bond Stretching 2.16523 Angle Bending 16.77990 Out-of-Plane Bending 0.75448 Stretch-Bend 0.36589 Bond Torsion Rotatable Bonds 5.32201 Ring Bonds 0.93197 Total Torsion 6.25398 Nonbonded vdW Repulsion 72.14998 vdW Attraction -37.48240 Net vdW 34.66758 Electrostatic -122.25682 RMS gradient = 3.42E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.243 5.573 C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.239 5.573 C1 #1 N7 #7 37 40 0 1.399 1.398 0.001 0.000 6.168 C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.205 5.573 C2 #2 H2 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C3 #3 C4 #4 37 37 0 1.395 1.374 0.021 0.176 5.573 C3 #3 H3 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C4 #4 C5 #5 37 37 0 1.397 1.374 0.023 0.195 5.573 C4 #4 S8 #8 37 18 0 1.783 1.770 0.013 0.040 3.281 C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.200 5.573 C5 #5 H5 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #6 H6 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 N7 #7 H7 #25 40 28 0 1.015 1.018 -0.003 0.003 6.576 N7 #7 H71 #26 40 28 0 1.015 1.018 -0.003 0.004 6.576 S8 #8 O9 #9 18 32 0 1.450 1.450 0.000 0.000 10.748 S8 #8 O10 #10 18 32 0 1.450 1.450 0.000 0.000 10.748 S8 #8 N11 #11 18 9 0 1.619 1.626 -0.007 0.015 4.465 N11 #11 C12 #12 9 3 0 1.295 1.290 0.005 0.020 10.077 C12 #12 C13 #13 3 2 1 1.488 1.468 0.020 0.132 4.565 C12 #12 N17 #17 3 40 0 1.371 1.370 0.001 0.000 6.110 C13 #13 C14 #14 2 2 0 1.346 1.333 0.013 0.104 9.505 C13 #13 H13 #27 2 5 0 1.079 1.083 -0.004 0.007 5.170 C14 #14 N15 #15 2 9 1 1.384 1.360 0.024 0.261 6.385 C14 #14 O18 #18 2 6 0 1.391 1.373 0.018 0.124 5.520 N15 #15 C16 #16 9 3 0 1.301 1.290 0.011 0.083 10.077 C16 #16 N17 #17 3 40 0 1.368 1.370 -0.002 0.002 6.110 C16 #16 C20 #20 3 1 0 1.505 1.492 0.013 0.050 4.190 N17 #17 H17 #28 40 28 0 1.011 1.018 -0.007 0.025 6.576 O18 #18 C19 #19 6 1 0 1.424 1.418 0.006 0.012 5.047 C19 #19 H19 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C19 #19 H191 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C19 #19 H192 #31 1 5 0 1.095 1.093 0.002 0.002 4.766 C20 #20 H20 #32 1 5 0 1.093 1.093 0.000 0.000 4.766 C20 #20 H201 #33 1 5 0 1.094 1.093 0.001 0.000 4.766 C20 #20 H202 #34 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.1652 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.874 119.977 -1.103 0.018 0.669 C2 C1 #1 N7 37 37 40 0 120.119 121.633 -1.514 0.053 1.045 C6 C1 #1 N7 37 37 40 0 120.141 121.633 -1.492 0.052 1.045 C1 C2 #2 C3 37 37 37 0 120.845 119.977 0.868 0.011 0.669 C1 C2 #2 H2 37 37 5 0 120.130 120.571 -0.441 0.002 0.563 C3 C2 #2 H2 37 37 5 0 119.026 120.571 -1.545 0.030 0.563 C2 C3 #3 C4 37 37 37 0 119.287 119.977 -0.690 0.007 0.669 C2 C3 #3 H3 37 37 5 0 119.651 120.571 -0.920 0.011 0.563 C4 C3 #3 H3 37 37 5 0 121.055 120.571 0.484 0.003 0.563 C3 C4 #4 C5 37 37 37 0 120.677 119.977 0.700 0.007 0.669 C3 C4 #4 S8 37 37 18 0 120.193 113.991 6.202 0.830 1.029 C5 C4 #4 S8 37 37 18 0 119.130 113.991 5.139 0.574 1.029 C4 C5 #5 C6 37 37 37 0 119.346 119.977 -0.631 0.006 0.669 C4 C5 #5 H5 37 37 5 0 120.742 120.571 0.171 0.000 0.563 C6 C5 #5 H5 37 37 5 0 119.896 120.571 -0.675 0.006 0.563 C1 C6 #6 C5 37 37 37 0 120.776 119.977 0.799 0.009 0.669 C1 C6 #6 H6 37 37 5 0 120.106 120.571 -0.465 0.003 0.563 C5 C6 #6 H6 37 37 5 0 119.117 120.571 -1.454 0.026 0.563 C1 N7 #7 H7 37 40 28 0 114.151 110.288 3.863 0.211 0.662 C1 N7 #7 H71 37 40 28 0 114.242 110.288 3.954 0.221 0.662 H7 N7 #7 H71 28 40 28 0 112.328 109.160 3.168 0.120 0.560 C4 S8 #8 O9 37 18 32 0 107.537 105.280 2.257 0.165 1.497 C4 S8 #8 O10 37 18 32 0 105.429 105.280 0.149 0.001 1.497 C4 S8 #8 N11 37 18 9 0 104.751 102.378 2.373 0.165 1.358 O9 S8 #8 O10 32 18 32 0 120.007 120.924 -0.917 0.029 1.569 O9 S8 #8 N11 32 18 9 0 109.604 109.945 -0.341 0.004 1.583 O10 S8 #8 N11 32 18 9 0 108.411 109.945 -1.534 0.083 1.583 S8 N11 #11 C12 18 9 3 0 124.357 114.743 9.614 2.278 1.205 N11 C12 #12 C13 9 3 2 1 128.660 122.253 6.407 0.714 0.831 N11 C12 #12 N17 9 3 40 0 117.092 128.078 -10.986 2.405 0.844 C13 C12 #12 N17 2 3 40 1 114.245 123.437 -9.192 1.794 0.910 C12 C13 #13 C14 3 2 2 1 117.464 111.297 6.167 0.435 0.545 C12 C13 #13 H13 3 2 5 1 121.936 117.291 4.645 0.223 0.487 C14 C13 #13 H13 2 2 5 0 120.598 121.004 -0.406 0.002 0.535 C13 C14 #14 N15 2 2 9 1 124.884 123.536 1.348 0.038 0.960 C13 C14 #14 O18 2 2 6 0 115.752 121.267 -5.515 0.773 1.117 N15 C14 #14 O18 9 2 6 1 119.364 120.520 -1.156 0.036 1.214 C14 N15 #15 C16 2 9 3 1 117.066 109.856 7.210 1.344 1.242 N15 C16 #16 N17 9 3 40 0 122.775 128.078 -5.303 0.540 0.844 N15 C16 #16 C20 9 3 1 0 118.899 119.788 -0.889 0.017 0.978 N17 C16 #16 C20 40 3 1 0 118.325 118.457 -0.132 0.000 0.979 C12 N17 #17 C16 3 40 3 0 123.554 128.240 -4.686 0.439 0.883 C12 N17 #17 H17 3 40 28 0 116.424 114.808 1.616 0.040 0.700 C16 N17 #17 H17 3 40 28 0 120.021 114.808 5.213 0.402 0.700 C14 O18 #18 C19 2 6 1 0 114.321 103.614 10.707 2.249 0.967 O18 C19 #19 H19 6 1 5 0 111.077 108.577 2.500 0.105 0.781 O18 C19 #19 H191 6 1 5 0 107.811 108.577 -0.766 0.010 0.781 O18 C19 #19 H192 6 1 5 0 111.124 108.577 2.547 0.109 0.781 H19 C19 #19 H191 5 1 5 0 107.824 108.836 -1.012 0.012 0.516 H19 C19 #19 H192 5 1 5 0 110.987 108.836 2.151 0.052 0.516 H191 C19 #19 H192 5 1 5 0 107.851 108.836 -0.985 0.011 0.516 C16 C20 #20 H20 3 1 5 0 110.737 108.385 2.352 0.078 0.650 C16 C20 #20 H201 3 1 5 0 109.487 108.385 1.102 0.017 0.650 C16 C20 #20 H202 3 1 5 0 109.257 108.385 0.872 0.011 0.650 H20 C20 #20 H201 5 1 5 0 109.138 108.836 0.302 0.001 0.516 H20 C20 #20 H202 5 1 5 0 109.160 108.836 0.324 0.001 0.516 H201 C20 #20 H202 5 1 5 0 109.035 108.836 0.199 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 16.7799 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.874 -1.103 0.025 0.029 -0.411 C6 C1 #1 C2 37 37 37 0 118.874 -1.103 0.025 0.029 -0.411 C2 C1 #1 N7 37 37 40 0 120.119 -1.514 0.025 -0.041 0.429 N7 C1 #1 C2 40 37 37 0 120.119 -1.514 0.001 -0.002 0.901 C6 C1 #1 N7 37 37 40 0 120.141 -1.492 0.025 -0.040 0.429 N7 C1 #1 C6 40 37 37 0 120.141 -1.492 0.001 -0.002 0.901 C1 C2 #2 C3 37 37 37 0 120.845 0.868 0.025 -0.023 -0.411 C3 C2 #2 C1 37 37 37 0 120.845 0.868 0.023 -0.021 -0.411 C1 C2 #2 H2 37 37 5 0 120.130 -0.441 0.025 -0.007 0.250 H2 C2 #2 C1 5 37 37 0 120.130 -0.441 0.003 -0.001 0.279 C3 C2 #2 H2 37 37 5 0 119.026 -1.545 0.023 -0.022 0.250 H2 C2 #2 C3 5 37 37 0 119.026 -1.545 0.003 -0.004 0.279 C2 C3 #3 C4 37 37 37 0 119.287 -0.690 0.023 0.016 -0.411 C4 C3 #3 C2 37 37 37 0 119.287 -0.690 0.021 0.015 -0.411 C2 C3 #3 H3 37 37 5 0 119.651 -0.920 0.023 -0.013 0.250 H3 C3 #3 C2 5 37 37 0 119.651 -0.920 0.004 -0.002 0.279 C4 C3 #3 H3 37 37 5 0 121.055 0.484 0.021 0.007 0.250 H3 C3 #3 C4 5 37 37 0 121.055 0.484 0.004 0.001 0.279 C3 C4 #4 C5 37 37 37 0 120.677 0.700 0.021 -0.015 -0.411 C5 C4 #4 C3 37 37 37 0 120.677 0.700 0.023 -0.016 -0.411 C3 C4 #4 S8 37 37 18 0 120.193 6.202 0.021 0.100 0.300 S8 C4 #4 C3 18 37 37 0 120.193 6.202 0.013 0.103 0.500 C5 C4 #4 S8 37 37 18 0 119.130 5.139 0.023 0.087 0.300 S8 C4 #4 C5 18 37 37 0 119.130 5.139 0.013 0.085 0.500 C4 C5 #5 C6 37 37 37 0 119.346 -0.631 0.023 0.015 -0.411 C6 C5 #5 C4 37 37 37 0 119.346 -0.631 0.023 0.015 -0.411 C4 C5 #5 H5 37 37 5 0 120.742 0.171 0.023 0.002 0.250 H5 C5 #5 C4 5 37 37 0 120.742 0.171 0.003 0.000 0.279 C6 C5 #5 H5 37 37 5 0 119.896 -0.675 0.023 -0.010 0.250 H5 C5 #5 C6 5 37 37 0 119.896 -0.675 0.003 -0.002 0.279 C1 C6 #6 C5 37 37 37 0 120.776 0.799 0.025 -0.021 -0.411 C5 C6 #6 C1 37 37 37 0 120.776 0.799 0.023 -0.019 -0.411 C1 C6 #6 H6 37 37 5 0 120.106 -0.465 0.025 -0.007 0.250 H6 C6 #6 C1 5 37 37 0 120.106 -0.465 0.003 -0.001 0.279 C5 C6 #6 H6 37 37 5 0 119.117 -1.454 0.023 -0.021 0.250 H6 C6 #6 C5 5 37 37 0 119.117 -1.454 0.003 -0.003 0.279 C1 N7 #7 H7 37 40 28 0 114.151 3.863 0.001 0.002 0.423 H7 N7 #7 C1 28 40 37 0 114.151 3.863 -0.003 -0.005 0.186 C1 N7 #7 H71 37 40 28 0 114.242 3.954 0.001 0.002 0.423 H71 N7 #7 C1 28 40 37 0 114.242 3.954 -0.003 -0.005 0.186 H7 N7 #7 H71 28 40 28 0 112.328 3.168 -0.003 -0.002 0.094 H71 N7 #7 H7 28 40 28 0 112.328 3.168 -0.003 -0.002 0.094 C4 S8 #8 O9 37 18 32 0 107.537 2.257 0.013 0.023 0.300 O9 S8 #8 C4 32 18 37 0 107.537 2.257 0.000 0.001 0.300 C4 S8 #8 O10 37 18 32 0 105.429 0.149 0.013 0.001 0.300 O10 S8 #8 C4 32 18 37 0 105.429 0.149 0.000 0.000 0.300 C4 S8 #8 N11 37 18 9 0 104.751 2.373 0.013 0.024 0.300 N11 S8 #8 C4 9 18 37 0 104.751 2.373 -0.007 -0.012 0.300 O9 S8 #8 O10 32 18 32 0 120.007 -0.917 0.000 0.000 0.404 O10 S8 #8 O9 32 18 32 0 120.007 -0.917 0.000 0.000 0.404 O9 S8 #8 N11 32 18 9 0 109.604 -0.341 0.000 0.000 0.300 N11 S8 #8 O9 9 18 32 0 109.604 -0.341 -0.007 0.002 0.300 O10 S8 #8 N11 32 18 9 0 108.411 -1.534 0.000 0.001 0.300 N11 S8 #8 O10 9 18 32 0 108.411 -1.534 -0.007 0.008 0.300 S8 N11 #11 C12 18 9 3 0 124.357 9.614 -0.007 -0.082 0.500 C12 N11 #11 S8 3 9 18 0 124.357 9.614 0.005 0.039 0.300 N11 C12 #12 C13 9 3 2 1 128.660 6.407 0.005 0.052 0.610 C13 C12 #12 N11 2 3 9 1 128.660 6.407 0.020 0.075 0.227 N11 C12 #12 N17 9 3 40 0 117.092 -10.986 0.005 -0.100 0.680 N17 C12 #12 N11 40 3 9 0 117.092 -10.986 0.001 -0.004 0.260 C13 C12 #12 N17 2 3 40 1 114.245 -9.192 0.020 -0.142 0.300 N17 C12 #12 C13 40 3 2 1 114.245 -9.192 0.001 -0.004 0.300 C12 C13 #13 C14 3 2 2 2 117.464 6.167 0.020 0.035 0.112 C14 C13 #13 C12 2 2 3 2 117.464 6.167 0.013 0.030 0.155 C12 C13 #13 H13 3 2 5 1 121.936 4.645 0.020 0.063 0.264 H13 C13 #13 C12 5 2 3 1 121.936 4.645 -0.004 -0.008 0.156 C14 C13 #13 H13 2 2 5 0 120.598 -0.406 0.013 -0.003 0.207 H13 C13 #13 C14 5 2 2 0 120.598 -0.406 -0.004 0.001 0.157 C13 C14 #14 N15 2 2 9 2 124.884 1.348 0.013 0.013 0.300 N15 C14 #14 C13 9 2 2 2 124.884 1.348 0.024 0.025 0.300 C13 C14 #14 O18 2 2 6 0 115.752 -5.515 0.013 -0.020 0.118 O18 C14 #14 C13 6 2 2 0 115.752 -5.515 0.018 -0.143 0.576 N15 C14 #14 O18 9 2 6 2 119.364 -1.156 0.024 -0.021 0.300 O18 C14 #14 N15 6 2 9 2 119.364 -1.156 0.018 -0.016 0.300 C14 N15 #15 C16 2 9 3 1 117.066 7.210 0.024 0.133 0.300 C16 N15 #15 C14 3 9 2 1 117.066 7.210 0.011 0.059 0.300 N15 C16 #16 N17 9 3 40 0 122.775 -5.303 0.011 -0.098 0.680 N17 C16 #16 N15 40 3 9 0 122.775 -5.303 -0.002 0.008 0.260 N15 C16 #16 C20 9 3 1 0 118.899 -0.889 0.011 -0.007 0.300 C20 C16 #16 N15 1 3 9 0 118.899 -0.889 0.013 -0.009 0.300 N17 C16 #16 C20 40 3 1 0 118.325 -0.132 -0.002 0.000 0.300 C20 C16 #16 N17 1 3 40 0 118.325 -0.132 0.013 -0.001 0.300 C12 N17 #17 C16 3 40 3 0 123.554 -4.686 0.001 -0.002 0.300 C16 N17 #17 C12 3 40 3 0 123.554 -4.686 -0.002 0.008 0.300 C12 N17 #17 H17 3 40 28 0 116.424 1.616 0.001 0.000 0.228 H17 N17 #17 C12 28 40 3 0 116.424 1.616 -0.007 -0.003 0.104 C16 N17 #17 H17 3 40 28 0 120.021 5.213 -0.002 -0.007 0.228 H17 N17 #17 C16 28 40 3 0 120.021 5.213 -0.007 -0.010 0.104 C14 O18 #18 C19 2 6 1 0 114.321 10.707 0.018 0.181 0.375 C19 O18 #18 C14 1 6 2 0 114.321 10.707 0.006 0.024 0.157 O18 C19 #19 H19 6 1 5 0 111.077 2.500 0.006 0.016 0.436 H19 C19 #19 O18 5 1 6 0 111.077 2.500 0.002 0.000 0.013 O18 C19 #19 H191 6 1 5 0 107.811 -0.766 0.006 -0.005 0.436 H191 C19 #19 O18 5 1 6 0 107.811 -0.766 0.001 0.000 0.013 O18 C19 #19 H192 6 1 5 0 111.124 2.547 0.006 0.016 0.436 H192 C19 #19 O18 5 1 6 0 111.124 2.547 0.002 0.000 0.013 H19 C19 #19 H191 5 1 5 0 107.824 -1.012 0.002 -0.001 0.115 H191 C19 #19 H19 5 1 5 0 107.824 -1.012 0.001 0.000 0.115 H19 C19 #19 H192 5 1 5 0 110.987 2.151 0.002 0.001 0.115 H192 C19 #19 H19 5 1 5 0 110.987 2.151 0.002 0.001 0.115 H191 C19 #19 H192 5 1 5 0 107.851 -0.985 0.001 0.000 0.115 H192 C19 #19 H191 5 1 5 0 107.851 -0.985 0.002 -0.001 0.115 C16 C20 #20 H20 3 1 5 0 110.737 2.352 0.013 0.012 0.157 H20 C20 #20 C16 5 1 3 0 110.737 2.352 0.000 0.000 0.115 C16 C20 #20 H201 3 1 5 0 109.487 1.102 0.013 0.006 0.157 H201 C20 #20 C16 5 1 3 0 109.487 1.102 0.001 0.000 0.115 C16 C20 #20 H202 3 1 5 0 109.257 0.872 0.013 0.004 0.157 H202 C20 #20 C16 5 1 3 0 109.257 0.872 0.001 0.000 0.115 H20 C20 #20 H201 5 1 5 0 109.138 0.302 0.000 0.000 0.115 H201 C20 #20 H20 5 1 5 0 109.138 0.302 0.001 0.000 0.115 H20 C20 #20 H202 5 1 5 0 109.160 0.324 0.000 0.000 0.115 H202 C20 #20 H20 5 1 5 0 109.160 0.324 0.001 0.000 0.115 H201 C20 #20 H202 5 1 5 0 109.035 0.199 0.001 0.000 0.115 H202 C20 #20 H201 5 1 5 0 109.035 0.199 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3659 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N7 #7 37 37 37 40 9.182 0.085 0.046 C2 C1 N7 C6 #6 37 37 40 37 -9.296 0.087 0.046 C6 C1 N7 C2 #2 37 37 40 37 9.299 0.087 0.046 C1 C2 C3 H2 #21 37 37 37 5 -0.064 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 0.064 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 -0.063 0.000 0.015 C2 C3 C4 H3 #22 37 37 37 5 -0.803 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 0.806 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 -0.817 0.000 0.015 C3 C4 C5 S8 #8 37 37 37 18 0.000 0.000 0.035 C3 C4 S8 C5 #5 37 37 18 37 0.000 0.000 0.035 C5 C4 S8 C3 #3 37 37 18 37 0.000 0.000 0.035 C4 C5 C6 H5 #23 37 37 37 5 -1.238 0.001 0.015 C4 C5 H5 C6 #6 37 37 5 37 1.256 0.001 0.015 C6 C5 H5 C4 #4 37 37 5 37 -1.245 0.001 0.015 C1 C6 C5 H6 #24 37 37 37 5 0.202 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 -0.200 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 0.198 0.000 0.015 C1 N7 H7 H71 #26 37 40 28 28 43.330 0.165 0.004 C1 N7 H71 H7 #25 37 40 28 28 -43.368 0.165 0.004 H7 N7 H71 C1 #1 28 40 28 37 42.600 0.159 0.004 N11 C12 C13 N17 #17 9 3 2 40 -0.599 0.001 0.130 N11 C12 N17 C13 #13 9 3 40 2 0.526 0.001 0.130 C13 C12 N17 N11 #11 2 3 40 9 -0.513 0.001 0.130 C12 C13 C14 H13 #27 3 2 2 5 -0.474 0.000 0.012 C12 C13 H13 C14 #14 3 2 5 2 0.496 0.000 0.012 C14 C13 H13 C12 #12 2 2 5 3 -0.489 0.000 0.012 C13 C14 N15 O18 #18 2 2 9 6 0.000 0.000 0.020 C13 C14 O18 N15 #15 2 2 6 9 0.000 0.000 0.020 N15 C14 O18 C13 #13 9 2 6 2 0.000 0.000 0.020 N15 C16 N17 C20 #20 9 3 40 1 0.432 0.001 0.130 N15 C16 C20 N17 #17 9 3 1 40 -0.415 0.000 0.130 N17 C16 C20 N15 #15 40 3 1 9 0.413 0.000 0.130 C12 N17 C16 H17 #28 3 40 3 28 0.431 0.000 -0.005 C12 N17 H17 C16 #16 3 40 28 3 -0.401 0.000 -0.005 C16 N17 H17 C12 #12 3 40 28 3 0.415 0.000 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7545 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 1.922 0.008 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 -179.002 0.002 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -2.008 0.009 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 179.420 0.001 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 4.955 0.052 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 -174.812 0.057 0.000 7.000 0.000 C2 C1 #1 N7 #7 H7 37 37 40 28 0 -29.644 3.020 0.715 2.628 3.355 C2 C1 #1 N7 #7 H71 37 37 40 28 0 -160.832 1.079 0.715 2.628 3.355 C2 C3 #3 C4 #4 C5 37 37 37 37 0 1.116 0.003 0.000 7.000 0.000 C2 C3 #3 C4 #4 S8 37 37 37 18 0 -178.830 0.003 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -4.914 0.051 0.000 7.000 0.000 C3 C2 #2 C1 #1 N7 37 37 37 40 0 -174.283 0.069 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -1.073 0.002 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 177.487 0.013 0.000 7.000 0.000 C3 C4 #4 S8 #8 O9 37 37 18 32 0 13.819 -0.759 -0.173 -0.965 -0.610 C3 C4 #4 S8 #8 O10 37 37 18 32 0 -115.328 -1.439 -0.173 -0.965 -0.610 C3 C4 #4 S8 #8 N11 37 37 18 9 0 130.375 -0.975 0.000 -1.200 -0.300 C4 C3 #3 C2 #2 H2 37 37 37 5 0 -178.005 0.008 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 177.761 0.011 0.000 7.000 0.000 C4 S8 #8 N11 #11 C12 37 18 9 3 0 -69.490 0.000 0.000 0.000 0.000 C5 C4 #4 C3 #3 H3 37 37 37 5 0 -177.947 0.009 0.000 7.000 0.000 C5 C4 #4 S8 #8 O9 37 37 18 32 0 -166.128 -0.135 -0.173 -0.965 -0.610 C5 C4 #4 S8 #8 O10 37 37 18 32 0 64.726 -0.922 -0.173 -0.965 -0.610 C5 C4 #4 S8 #8 N11 37 37 18 9 0 -49.571 -0.717 0.000 -1.200 -0.300 C5 C6 #6 C1 #1 N7 37 37 37 40 0 174.321 0.069 0.000 7.000 0.000 C6 C1 #1 C2 #2 H2 37 37 37 5 0 175.012 0.053 0.000 7.000 0.000 C6 C1 #1 N7 #7 H7 37 37 40 28 0 161.122 1.049 0.715 2.628 3.355 C6 C1 #1 N7 #7 H71 37 37 40 28 0 29.935 3.005 0.715 2.628 3.355 C6 C5 #5 C4 #4 S8 37 37 37 18 0 178.873 0.003 0.000 7.000 0.000 N7 C1 #1 C2 #2 H2 40 37 37 5 0 5.643 0.068 0.000 7.000 0.000 N7 C1 #1 C6 #6 H6 40 37 37 5 0 -5.445 0.063 0.000 7.000 0.000 S8 C4 #4 C3 #3 H3 18 37 37 5 0 2.107 0.009 0.000 7.000 0.000 S8 C4 #4 C5 #5 H5 18 37 37 5 0 -2.567 0.014 0.000 7.000 0.000 S8 N11 #11 C12 #12 C13 18 9 3 2 0 0.665 0.002 0.000 16.000 0.000 S8 N11 #11 C12 #12 N17 18 9 3 40 0 179.992 0.000 0.000 16.000 0.000 O9 S8 #8 N11 #11 C12 32 18 9 3 0 45.632 0.000 0.000 0.000 0.000 O10 S8 #8 N11 #11 C12 32 18 9 3 0 178.325 0.000 0.000 0.000 0.000 N11 C12 #12 C13 #13 C14 9 3 2 2 1 178.353 0.002 0.296 1.514 0.481 N11 C12 #12 C13 #13 H13 9 3 2 5 1 -2.206 -0.756 -0.290 1.519 -0.470 N11 C12 #12 N17 #17 C16 9 3 40 3 0 -178.514 0.003 0.000 3.900 0.000 N11 C12 #12 N17 #17 H17 9 3 40 28 0 1.968 1.085 1.496 4.369 -0.417 C12 C13 #13 C14 #14 N15 3 2 2 9 0 0.214 0.000 0.000 12.000 0.000 C12 C13 #13 C14 #14 O18 3 2 2 6 0 -179.777 0.000 0.000 12.000 0.000 C12 N17 #17 C16 #16 N15 3 40 3 9 0 0.031 0.000 0.000 3.900 0.000 C12 N17 #17 C16 #16 C20 3 40 3 1 0 179.540 0.000 0.000 3.900 0.000 C13 C12 #12 N17 #17 C16 2 3 40 3 2 0.909 0.001 0.000 3.600 0.000 C13 C12 #12 N17 #17 H17 2 3 40 28 2 -178.609 0.002 0.000 3.600 0.000 C13 C14 #14 N15 #15 C16 2 2 9 3 1 0.742 0.000 0.000 1.800 0.000 C13 C14 #14 O18 #18 C19 2 2 6 1 0 -176.181 0.005 -1.953 3.953 -1.055 C14 C13 #13 C12 #12 N17 2 2 3 40 1 -0.990 0.001 0.000 2.500 0.000 C14 N15 #15 C16 #16 N17 2 9 3 40 0 -0.879 0.004 0.000 16.000 0.000 C14 N15 #15 C16 #16 C20 2 9 3 1 0 179.615 0.001 0.000 16.000 0.000 C14 O18 #18 C19 #19 H19 2 6 1 5 0 -63.260 0.002 0.000 0.000 0.306 C14 O18 #18 C19 #19 H191 2 6 1 5 0 178.811 0.000 0.000 0.000 0.306 C14 O18 #18 C19 #19 H192 2 6 1 5 0 60.822 0.000 0.000 0.000 0.306 N15 C14 #14 C13 #13 H13 9 2 2 5 0 -179.235 0.002 0.000 12.000 0.000 N15 C14 #14 O18 #18 C19 9 2 6 1 2 3.828 0.016 0.000 3.600 0.000 N15 C16 #16 N17 #17 H17 9 3 40 28 0 179.533 0.000 1.496 4.369 -0.417 N15 C16 #16 C20 #20 H20 9 3 1 5 0 -4.582 0.298 0.000 0.400 0.300 N15 C16 #16 C20 #20 H201 9 3 1 5 0 -124.969 0.564 0.000 0.400 0.300 N15 C16 #16 C20 #20 H202 9 3 1 5 0 115.684 0.621 0.000 0.400 0.300 C16 N15 #15 C14 #14 O18 3 9 2 6 1 -179.268 0.000 0.000 1.800 0.000 N17 C12 #12 C13 #13 H13 40 3 2 5 1 178.451 0.002 0.000 2.500 0.000 N17 C16 #16 C20 #20 H20 40 3 1 5 0 175.889 0.006 0.000 0.400 0.300 N17 C16 #16 C20 #20 H201 40 3 1 5 0 55.502 0.276 0.000 0.400 0.300 N17 C16 #16 C20 #20 H202 40 3 1 5 0 -63.845 0.325 0.000 0.400 0.300 O18 C14 #14 C13 #13 H13 6 2 2 5 0 0.774 0.002 0.000 12.000 0.000 C20 C16 #16 N17 #17 H17 1 3 40 28 0 -0.958 0.001 0.000 3.900 0.000 H2 C2 #2 C3 #3 H3 5 37 37 5 0 1.071 0.002 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.811 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.2540 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -82.267 34.668 72.150 -37.482 -122.257 5.322 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.798 3.922 5.763 -1.840 -0.079 4.193 0.068 C5 #5 C2 #2 2.792 4.004 5.870 -1.865 1.972 4.193 0.068 C6 #6 C3 #3 2.793 3.981 5.840 -1.858 1.971 4.193 0.068 N7 #7 C3 #3 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068 N7 #7 C4 #4 4.191 -0.065 0.044 -0.109 0.634 4.055 0.068 N7 #7 C5 #5 3.704 -0.034 0.211 -0.245 8.956 4.055 0.068 S8 #8 C1 #1 4.580 -0.097 0.032 -0.129 10.736 4.100 0.133 S8 #8 C2 #2 4.058 -0.133 0.152 -0.285 -13.612 4.100 0.133 S8 #8 C6 #6 4.050 -0.133 0.156 -0.289 -13.641 4.100 0.133 O9 #9 C2 #2 4.333 -0.051 0.020 -0.071 7.388 3.955 0.064 O9 #9 C3 #3 2.944 1.107 1.977 -0.870 8.111 3.955 0.064 O9 #9 C5 #5 3.884 -0.064 0.081 -0.145 6.172 3.955 0.064 O10 #10 C3 #3 3.618 -0.034 0.196 -0.230 6.620 3.955 0.064 O10 #10 C5 #5 3.178 0.354 0.887 -0.532 7.522 3.955 0.064 O10 #10 C6 #6 4.481 -0.044 0.013 -0.057 7.146 3.955 0.064 N11 #11 C3 #3 3.840 -0.061 0.117 -0.178 6.127 4.015 0.066 N11 #11 C5 #5 3.119 0.631 1.313 -0.682 7.520 4.015 0.066 N11 #11 C6 #6 4.434 -0.051 0.018 -0.069 7.088 4.015 0.066 C12 #12 C3 #3 4.163 -0.066 0.054 -0.120 -5.741 4.095 0.067 C12 #12 C4 #4 3.269 0.412 0.989 -0.577 -0.328 4.095 0.067 C12 #12 C5 #5 3.674 -0.013 0.259 -0.271 -6.495 4.095 0.067 C12 #12 O9 #9 3.002 0.549 1.204 -0.654 -25.754 3.823 0.068 C12 #12 O10 #10 3.723 -0.067 0.096 -0.162 -20.836 3.823 0.068 C13 #13 C2 #2 4.724 -0.048 0.014 -0.062 1.415 4.193 0.068 C13 #13 C3 #3 3.827 -0.033 0.213 -0.246 1.742 4.193 0.068 C13 #13 C4 #4 3.427 0.271 0.773 -0.502 0.117 4.193 0.068 C13 #13 C5 #5 4.082 -0.066 0.095 -0.162 1.635 4.193 0.068 C13 #13 S8 #8 3.144 1.537 3.028 -1.491 -15.829 4.100 0.133 C13 #13 O9 #9 3.019 0.790 1.530 -0.740 9.537 3.955 0.064 C13 #13 O10 #10 4.538 -0.041 0.011 -0.052 6.379 3.955 0.064 C14 #14 C4 #4 4.644 -0.051 0.018 -0.069 -0.158 4.193 0.068 C14 #14 S8 #8 4.480 -0.107 0.042 -0.149 27.182 4.100 0.133 C14 #14 O9 #9 4.301 -0.053 0.022 -0.074 -12.289 3.955 0.064 C14 #14 N11 #11 3.658 -0.031 0.213 -0.244 -10.616 4.015 0.066 N15 #15 N11 #11 4.117 -0.059 0.025 -0.084 31.570 3.789 0.072 N15 #15 C12 #12 2.830 1.585 2.669 -1.084 -26.080 3.892 0.069 C16 #16 N11 #11 3.555 -0.034 0.215 -0.249 -19.351 3.892 0.069 C16 #16 C13 #13 2.746 3.679 5.437 -1.758 -5.302 4.095 0.067 N17 #17 C4 #4 4.476 -0.052 0.019 -0.071 0.330 4.055 0.068 N17 #17 C5 #5 4.586 -0.047 0.014 -0.061 5.372 4.055 0.068 N17 #17 S8 #8 3.816 -0.133 0.211 -0.344 -48.215 3.945 0.138 N17 #17 O9 #9 4.309 -0.047 0.012 -0.060 24.759 3.767 0.072 N17 #17 C14 #14 2.672 4.418 6.410 -1.992 -11.330 4.055 0.068 O18 #18 C12 #12 3.684 -0.065 0.099 -0.164 -11.553 3.799 0.067 O18 #18 C16 #16 3.562 -0.053 0.151 -0.205 -10.798 3.799 0.067 O18 #18 N17 #17 4.063 -0.058 0.024 -0.083 14.398 3.742 0.071 C19 #19 C13 #13 3.585 0.019 0.325 -0.306 -2.601 4.075 0.067 C19 #19 N15 #15 2.659 2.960 4.513 -1.553 -15.985 3.867 0.069 C19 #19 C16 #16 3.959 -0.068 0.068 -0.136 10.182 3.961 0.068 C20 #20 C12 #12 3.761 -0.060 0.130 -0.190 1.936 3.961 0.068 C20 #20 C13 #13 4.251 -0.062 0.039 -0.101 -0.639 4.075 0.067 C20 #20 C14 #14 3.684 -0.022 0.235 -0.257 1.008 4.075 0.067 H2 #21 C4 #4 3.391 -0.003 0.099 -0.102 -0.098 3.793 0.025 H2 #21 C5 #5 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H2 #21 C6 #6 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H2 #21 N7 #7 2.663 0.485 0.877 -0.392 -12.395 3.563 0.030 H3 #22 C1 #1 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025 H3 #22 C5 #5 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H3 #22 C6 #6 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H3 #22 S8 #8 2.918 0.316 0.773 -0.458 18.843 3.643 0.054 H3 #22 O9 #9 2.561 0.447 0.853 -0.407 -12.402 3.368 0.034 H3 #22 C13 #13 3.913 -0.024 0.016 -0.040 -1.704 3.793 0.025 H3 #22 H2 #21 2.463 0.064 0.209 -0.146 2.230 2.970 0.022 H5 #23 C1 #1 3.413 -0.006 0.092 -0.098 1.079 3.793 0.025 H5 #23 C2 #2 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H5 #23 C3 #3 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H5 #23 S8 #8 2.889 0.374 0.862 -0.488 19.029 3.643 0.054 H5 #23 O10 #10 3.040 -0.011 0.123 -0.134 -10.477 3.368 0.034 H5 #23 N11 #11 2.875 0.106 0.325 -0.219 -10.866 3.489 0.031 H5 #23 C12 #12 3.575 -0.027 0.034 -0.061 6.672 3.633 0.027 H6 #24 C2 #2 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H6 #24 C3 #3 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H6 #24 C4 #4 3.393 -0.003 0.099 -0.102 -0.098 3.793 0.025 H6 #24 N7 #7 2.662 0.486 0.879 -0.392 -12.396 3.563 0.030 H6 #24 H5 #23 2.468 0.061 0.204 -0.144 2.226 2.970 0.022 H7 #25 C2 #2 2.589 0.402 0.770 -0.368 -5.662 3.403 0.031 H7 #25 C6 #6 3.283 -0.030 0.049 -0.079 -4.484 3.403 0.031 H7 #25 H2 #21 2.423 0.015 0.121 -0.106 8.057 2.792 0.021 H71 #26 C2 #2 3.283 -0.030 0.049 -0.079 -4.484 3.403 0.031 H71 #26 C6 #6 2.592 0.396 0.761 -0.365 -5.656 3.403 0.031 H71 #26 H6 #24 2.427 0.014 0.119 -0.105 8.045 2.792 0.021 H13 #27 C2 #2 4.035 -0.022 0.011 -0.033 -1.829 3.793 0.025 H13 #27 C3 #3 3.080 0.112 0.302 -0.190 -2.387 3.793 0.025 H13 #27 C4 #4 3.017 0.161 0.378 -0.217 -0.146 3.793 0.025 H13 #27 C5 #5 3.952 -0.023 0.014 -0.038 -1.867 3.793 0.025 H13 #27 S8 #8 2.906 0.339 0.809 -0.470 25.225 3.643 0.054 H13 #27 O9 #9 2.467 0.725 1.242 -0.517 -12.866 3.368 0.034 H13 #27 N11 #11 2.870 0.109 0.331 -0.222 -8.162 3.489 0.031 H13 #27 N15 #15 3.388 -0.030 0.045 -0.076 -6.748 3.489 0.031 H13 #27 C16 #16 3.824 -0.025 0.014 -0.039 5.645 3.633 0.027 H13 #27 N17 #17 3.400 -0.027 0.054 -0.081 -5.414 3.563 0.030 H13 #27 O18 #18 2.520 0.478 0.903 -0.425 -5.185 3.325 0.035 H13 #27 H3 #22 2.975 -0.022 0.021 -0.043 2.470 2.970 0.022 H17 #28 N11 #11 2.423 -0.015 0.035 -0.051 -25.698 2.561 0.018 H17 #28 C13 #13 3.321 -0.031 0.043 -0.073 -4.007 3.403 0.031 H17 #28 C14 #14 3.683 -0.026 0.011 -0.037 8.814 3.403 0.031 H17 #28 C20 #20 2.626 0.189 0.467 -0.278 2.271 3.276 0.033 H19 #29 C13 #13 3.954 -0.023 0.014 -0.037 0.000 3.793 0.025 H19 #29 C14 #14 2.683 0.774 1.234 -0.460 0.000 3.793 0.025 H19 #29 N15 #15 2.619 0.478 0.877 -0.399 0.000 3.489 0.031 H19 #29 C16 #16 3.858 -0.024 0.013 -0.037 0.000 3.633 0.027 H191 #30 C14 #14 3.281 0.020 0.146 -0.126 0.000 3.793 0.025 H191 #30 N15 #15 3.745 -0.027 0.012 -0.039 0.000 3.489 0.031 H192 #31 C13 #13 3.905 -0.024 0.017 -0.041 0.000 3.793 0.025 H192 #31 C14 #14 2.666 0.832 1.311 -0.479 0.000 3.793 0.025 H192 #31 N15 #15 2.640 0.430 0.809 -0.379 0.000 3.489 0.031 H192 #31 C16 #16 3.853 -0.025 0.013 -0.037 0.000 3.633 0.027 H20 #32 C14 #14 3.906 -0.024 0.017 -0.041 0.000 3.793 0.025 H20 #32 N15 #15 2.525 0.756 1.261 -0.504 0.000 3.489 0.031 H20 #32 N17 #17 3.378 -0.026 0.058 -0.084 0.000 3.563 0.030 H201 #33 N15 #15 3.154 -0.011 0.110 -0.120 0.000 3.489 0.031 H201 #33 N17 #17 2.730 0.347 0.681 -0.334 0.000 3.563 0.030 H201 #33 H17 #28 2.616 -0.017 0.048 -0.065 0.000 2.792 0.021 H202 #34 N15 #15 3.099 0.001 0.136 -0.135 0.000 3.489 0.031 H202 #34 N17 #17 2.783 0.261 0.557 -0.295 0.000 3.563 0.030 H202 #34 H17 #28 2.723 -0.021 0.029 -0.050 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ANTI-4,4,8,8-TETRAFLUOROTRICYCLO(5.1.0.0-3,5-)OCTANE (FOR S 981051409 New Structure Name/Conformational Index: DABLIB RING 1 HAS 3 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 3 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR3R C2 #2 CR C3 #3 CR3R F1 #4 F F2 #5 F H1 #6 HC H2 #7 HC C1B #8 CR3R C1J #9 CR3R H2J #10 HC C2H #11 CR H1B #12 HC C1H #13 CR3R C3H #14 CR3R H1J #15 HC H2H #16 HC H2B #17 HC H1H #18 HC F1H #19 F F2H #20 F OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 22 C2 #2 1 C3 #3 22 F1 #4 11 F2 #5 11 H1 #6 5 H2 #7 5 C1B #8 22 C1J #9 22 H2J #10 5 C2H #11 1 H1B #12 5 C1H #13 22 C3H #14 22 H1J #15 5 H2H #16 5 H2B #17 5 H1H #18 5 F1H #19 11 F2H #20 11 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 F1 #4 0.000 F2 #5 0.000 H1 #6 0.000 H2 #7 0.000 C1B #8 0.000 C1J #9 0.000 H2J #10 0.000 C2H #11 0.000 H1B #12 0.000 C1H #13 0.000 C3H #14 0.000 H1J #15 0.000 H2H #16 0.000 H2B #17 0.000 H1H #18 0.000 F1H #19 0.000 F2H #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.195 C2 #2 0.190 C3 #3 0.463 F1 #4 -0.232 F2 #5 -0.232 H1 #6 0.100 H2 #7 0.000 C1B #8 -0.195 C1J #9 -0.195 H2J #10 0.000 C2H #11 0.190 H1B #12 0.100 C1H #13 -0.195 C3H #14 0.463 H1J #15 0.100 H2H #16 0.000 H2B #17 0.000 H1H #18 0.100 F1H #19 -0.232 F2H #20 -0.232 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -0.78635 Bond Stretching 0.92409 Angle Bending 7.79381 Out-of-Plane Bending 0.00000 Stretch-Bend -0.70934 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 14.50139 Total Torsion 14.50139 Nonbonded vdW Repulsion 19.71701 vdW Attraction -14.03960 Net vdW 5.67741 Electrostatic -28.97370 RMS gradient = 2.64E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 22 1 0 1.494 1.482 0.012 0.041 4.286 C1 #1 C3 #3 22 22 0 1.486 1.499 -0.013 0.051 3.969 C1 #1 H1 #6 22 5 0 1.083 1.082 0.001 0.001 5.191 C1 #1 C1B #8 22 22 0 1.520 1.499 0.021 0.119 3.969 C2 #2 H2 #7 1 5 0 1.097 1.093 0.004 0.005 4.766 C2 #2 C1J #9 1 22 0 1.494 1.482 0.012 0.041 4.286 C2 #2 H2J #10 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #3 F1 #4 22 11 0 1.375 1.389 -0.014 0.074 5.296 C3 #3 F2 #5 22 11 0 1.375 1.389 -0.014 0.074 5.296 C3 #3 C1B #8 22 22 0 1.486 1.499 -0.013 0.051 3.969 C1B #8 C2H #11 22 1 0 1.494 1.482 0.012 0.041 4.286 C1B #8 H1B #12 22 5 0 1.083 1.082 0.001 0.001 5.191 C1J #9 C1H #13 22 22 0 1.520 1.499 0.021 0.119 3.969 C1J #9 C3H #14 22 22 0 1.486 1.499 -0.013 0.051 3.969 C1J #9 H1J #15 22 5 0 1.083 1.082 0.001 0.001 5.191 C2H #11 C1H #13 1 22 0 1.494 1.482 0.012 0.041 4.286 C2H #11 H2H #16 1 5 0 1.097 1.093 0.004 0.005 4.766 C2H #11 H2B #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C1H #13 C3H #14 22 22 0 1.486 1.499 -0.013 0.051 3.969 C1H #13 H1H #18 22 5 0 1.083 1.082 0.001 0.001 5.191 C3H #14 F1H #19 22 11 0 1.375 1.389 -0.014 0.074 5.296 C3H #14 F2H #20 22 11 0 1.375 1.389 -0.014 0.074 5.296 TOTAL BOND STRAIN ENERGY = 0.9241 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 1 22 22 0 119.285 118.246 1.039 0.020 0.871 C2 C1 #1 H1 1 22 5 0 111.997 111.788 0.209 0.001 0.604 C2 C1 #1 C1B 1 22 22 0 122.338 118.246 4.092 0.311 0.871 C3 C1 #1 H1 22 22 5 0 116.093 117.875 -1.782 0.041 0.583 C3 C1 #1 C1B 22 22 22 3 59.241 60.000 -0.759 0.002 0.171 H1 C1 #1 C1B 5 22 22 0 118.300 117.875 0.425 0.002 0.583 C1 C2 #2 H2 22 1 5 0 108.993 110.380 -1.387 0.026 0.618 C1 C2 #2 C1J 22 1 22 0 115.325 111.226 4.099 0.354 0.990 C1 C2 #2 H2J 22 1 5 0 108.576 110.380 -1.804 0.045 0.618 H2 C2 #2 C1J 5 1 22 0 108.576 110.380 -1.804 0.045 0.618 H2 C2 #2 H2J 5 1 5 0 105.976 108.836 -2.860 0.094 0.516 C1J C2 #2 H2J 22 1 5 0 108.993 110.380 -1.387 0.026 0.618 C1 C3 #3 F1 22 22 11 0 120.119 116.086 4.033 0.368 1.062 C1 C3 #3 F2 22 22 11 0 121.042 116.086 4.956 0.552 1.062 C1 C3 #3 C1B 22 22 22 3 61.518 60.000 1.518 0.009 0.171 F1 C3 #3 F2 11 22 11 0 107.395 102.859 4.536 0.703 1.610 F1 C3 #3 C1B 11 22 22 0 120.119 116.086 4.033 0.368 1.062 F2 C3 #3 C1B 11 22 22 0 121.042 116.086 4.956 0.552 1.062 C1 C1B #8 C3 22 22 22 3 59.241 60.000 -0.759 0.002 0.171 C1 C1B #8 C2H 22 22 1 0 122.338 118.246 4.092 0.311 0.871 C1 C1B #8 H1B 22 22 5 0 118.300 117.875 0.425 0.002 0.583 C3 C1B #8 C2H 22 22 1 0 119.285 118.246 1.039 0.020 0.871 C3 C1B #8 H1B 22 22 5 0 116.093 117.875 -1.782 0.041 0.583 C2H C1B #8 H1B 1 22 5 0 111.997 111.788 0.209 0.001 0.604 C2 C1J #9 C1H 1 22 22 0 122.338 118.246 4.092 0.311 0.871 C2 C1J #9 C3H 1 22 22 0 119.285 118.246 1.039 0.020 0.871 C2 C1J #9 H1J 1 22 5 0 111.997 111.788 0.209 0.001 0.604 C1H C1J #9 C3H 22 22 22 3 59.241 60.000 -0.759 0.002 0.171 C1H C1J #9 H1J 22 22 5 0 118.300 117.875 0.425 0.002 0.583 C3H C1J #9 H1J 22 22 5 0 116.093 117.875 -1.782 0.041 0.583 C1B C2H #11 C1H 22 1 22 0 115.325 111.226 4.099 0.354 0.990 C1B C2H #11 H2H 22 1 5 0 108.576 110.380 -1.804 0.045 0.618 C1B C2H #11 H2B 22 1 5 0 108.993 110.380 -1.387 0.026 0.618 C1H C2H #11 H2H 22 1 5 0 108.993 110.380 -1.387 0.026 0.618 C1H C2H #11 H2B 22 1 5 0 108.576 110.380 -1.804 0.045 0.618 H2H C2H #11 H2B 5 1 5 0 105.976 108.836 -2.860 0.094 0.516 C1J C1H #13 C2H 22 22 1 0 122.338 118.246 4.092 0.311 0.871 C1J C1H #13 C3H 22 22 22 3 59.241 60.000 -0.759 0.002 0.171 C1J C1H #13 H1H 22 22 5 0 118.300 117.875 0.425 0.002 0.583 C2H C1H #13 C3H 1 22 22 0 119.285 118.246 1.039 0.020 0.871 C2H C1H #13 H1H 1 22 5 0 111.997 111.788 0.209 0.001 0.604 C3H C1H #13 H1H 22 22 5 0 116.093 117.875 -1.782 0.041 0.583 C1J C3H #14 C1H 22 22 22 3 61.518 60.000 1.518 0.009 0.171 C1J C3H #14 F1H 22 22 11 0 120.119 116.086 4.033 0.368 1.062 C1J C3H #14 F2H 22 22 11 0 121.042 116.086 4.956 0.552 1.062 C1H C3H #14 F1H 22 22 11 0 120.119 116.086 4.033 0.368 1.062 C1H C3H #14 F2H 22 22 11 0 121.042 116.086 4.956 0.552 1.062 F1H C3H #14 F2H 11 22 11 0 107.395 102.859 4.536 0.703 1.610 TOTAL ANGLE STRAIN ENERGY = 7.7938 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 1 22 22 0 119.285 1.039 0.012 0.006 0.199 C3 C1 #1 C2 22 22 1 0 119.285 1.039 -0.013 -0.001 0.039 C2 C1 #1 H1 1 22 5 0 111.997 0.209 0.012 0.000 0.067 H1 C1 #1 C2 5 22 1 0 111.997 0.209 0.001 0.000 0.174 C2 C1 #1 C1B 1 22 22 0 122.338 4.092 0.012 0.024 0.199 C1B C1 #1 C2 22 22 1 0 122.338 4.092 0.021 0.008 0.039 C3 C1 #1 H1 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108 H1 C1 #1 C3 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181 H1 C1 #1 C1B 5 22 22 0 118.300 0.425 0.001 0.000 0.181 C1B C1 #1 H1 22 22 5 0 118.300 0.425 0.021 0.002 0.108 C1 C2 #2 H2 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267 H2 C2 #2 C1 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055 C1 C2 #2 C1J 22 1 22 0 115.325 4.099 0.012 0.036 0.300 C1J C2 #2 C1 22 1 22 0 115.325 4.099 0.012 0.036 0.300 C1 C2 #2 H2J 22 1 5 0 108.576 -1.804 0.012 -0.014 0.267 H2J C2 #2 C1 5 1 22 0 108.576 -1.804 0.004 -0.001 0.055 H2 C2 #2 C1J 5 1 22 0 108.576 -1.804 0.004 -0.001 0.055 C1J C2 #2 H2 22 1 5 0 108.576 -1.804 0.012 -0.014 0.267 H2 C2 #2 H2J 5 1 5 0 105.976 -2.860 0.004 -0.003 0.115 H2J C2 #2 H2 5 1 5 0 105.976 -2.860 0.004 -0.003 0.115 C1J C2 #2 H2J 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267 H2J C2 #2 C1J 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055 C1 C3 #3 F1 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300 F1 C3 #3 C1 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300 C1 C3 #3 F2 22 22 11 0 121.042 4.956 -0.013 -0.049 0.300 F2 C3 #3 C1 11 22 22 0 121.042 4.956 -0.014 -0.051 0.300 F1 C3 #3 F2 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300 F2 C3 #3 F1 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300 F1 C3 #3 C1B 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300 C1B C3 #3 F1 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300 F2 C3 #3 C1B 11 22 22 0 121.042 4.956 -0.014 -0.051 0.300 C1B C3 #3 F2 22 22 11 0 121.042 4.956 -0.013 -0.049 0.300 C1 C1B #8 C2H 22 22 1 0 122.338 4.092 0.021 0.008 0.039 C2H C1B #8 C1 1 22 22 0 122.338 4.092 0.012 0.024 0.199 C1 C1B #8 H1B 22 22 5 0 118.300 0.425 0.021 0.002 0.108 H1B C1B #8 C1 5 22 22 0 118.300 0.425 0.001 0.000 0.181 C3 C1B #8 C2H 22 22 1 0 119.285 1.039 -0.013 -0.001 0.039 C2H C1B #8 C3 1 22 22 0 119.285 1.039 0.012 0.006 0.199 C3 C1B #8 H1B 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108 H1B C1B #8 C3 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181 C2H C1B #8 H1B 1 22 5 0 111.997 0.209 0.012 0.000 0.067 H1B C1B #8 C2H 5 22 1 0 111.997 0.209 0.001 0.000 0.174 C2 C1J #9 C1H 1 22 22 0 122.338 4.092 0.012 0.024 0.199 C1H C1J #9 C2 22 22 1 0 122.338 4.092 0.021 0.008 0.039 C2 C1J #9 C3H 1 22 22 0 119.285 1.039 0.012 0.006 0.199 C3H C1J #9 C2 22 22 1 0 119.285 1.039 -0.013 -0.001 0.039 C2 C1J #9 H1J 1 22 5 0 111.997 0.209 0.012 0.000 0.067 H1J C1J #9 C2 5 22 1 0 111.997 0.209 0.001 0.000 0.174 C1H C1J #9 H1J 22 22 5 0 118.300 0.425 0.021 0.002 0.108 H1J C1J #9 C1H 5 22 22 0 118.300 0.425 0.001 0.000 0.181 C3H C1J #9 H1J 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108 H1J C1J #9 C3H 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181 C1B C2H #11 C1H 22 1 22 0 115.325 4.099 0.012 0.036 0.300 C1H C2H #11 C1B 22 1 22 0 115.325 4.099 0.012 0.036 0.300 C1B C2H #11 H2H 22 1 5 0 108.576 -1.804 0.012 -0.014 0.267 H2H C2H #11 C1B 5 1 22 0 108.576 -1.804 0.004 -0.001 0.055 C1B C2H #11 H2B 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267 H2B C2H #11 C1B 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055 C1H C2H #11 H2H 22 1 5 0 108.993 -1.387 0.012 -0.011 0.267 H2H C2H #11 C1H 5 1 22 0 108.993 -1.387 0.004 -0.001 0.055 C1H C2H #11 H2B 22 1 5 0 108.576 -1.804 0.012 -0.014 0.267 H2B C2H #11 C1H 5 1 22 0 108.576 -1.804 0.004 -0.001 0.055 H2H C2H #11 H2B 5 1 5 0 105.976 -2.860 0.004 -0.003 0.115 H2B C2H #11 H2H 5 1 5 0 105.976 -2.860 0.004 -0.003 0.115 C1J C1H #13 C2H 22 22 1 0 122.338 4.092 0.021 0.008 0.039 C2H C1H #13 C1J 1 22 22 0 122.338 4.092 0.012 0.024 0.199 C1J C1H #13 H1H 22 22 5 0 118.300 0.425 0.021 0.002 0.108 H1H C1H #13 C1J 5 22 22 0 118.300 0.425 0.001 0.000 0.181 C2H C1H #13 C3H 1 22 22 0 119.285 1.039 0.012 0.006 0.199 C3H C1H #13 C2H 22 22 1 0 119.285 1.039 -0.013 -0.001 0.039 C2H C1H #13 H1H 1 22 5 0 111.997 0.209 0.012 0.000 0.067 H1H C1H #13 C2H 5 22 1 0 111.997 0.209 0.001 0.000 0.174 C3H C1H #13 H1H 22 22 5 0 116.093 -1.782 -0.013 0.006 0.108 H1H C1H #13 C3H 5 22 22 0 116.093 -1.782 0.001 -0.001 0.181 C1J C3H #14 F1H 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300 F1H C3H #14 C1J 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300 C1J C3H #14 F2H 22 22 11 0 121.042 4.956 -0.013 -0.049 0.300 F2H C3H #14 C1J 11 22 22 0 121.042 4.956 -0.014 -0.051 0.300 C1H C3H #14 F1H 22 22 11 0 120.119 4.033 -0.013 -0.040 0.300 F1H C3H #14 C1H 11 22 22 0 120.119 4.033 -0.014 -0.042 0.300 C1H C3H #14 F2H 22 22 11 0 121.042 4.956 -0.013 -0.049 0.300 F2H C3H #14 C1H 11 22 22 0 121.042 4.956 -0.014 -0.051 0.300 F1H C3H #14 F2H 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300 F2H C3H #14 F1H 11 22 11 0 107.395 4.536 -0.014 -0.047 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7093 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C1J #9 C1H 22 1 22 22 0 0.000 0.236 0.000 0.000 0.236 C1 C2 #2 C1J #9 C3H 22 1 22 22 0 -70.188 0.016 0.000 0.000 0.236 C1 C2 #2 C1J #9 H1J 22 1 22 5 0 149.420 0.122 0.000 0.000 0.236 C1 C3 #3 C1B #8 C2H 22 22 22 1 0 -112.328 0.227 0.000 0.000 0.236 C1 C3 #3 C1B #8 H1B 22 22 22 5 0 108.835 0.216 0.000 0.000 0.236 C1 C1B #8 C3 #3 F1 22 22 22 11 0 -110.198 0.221 0.000 0.000 0.236 C1 C1B #8 C3 #3 F2 22 22 22 11 0 110.990 0.223 0.000 0.000 0.236 C1 C1B #8 C2H #11 C1H 22 22 1 22 0 0.000 0.236 0.000 0.000 0.236 C1 C1B #8 C2H #11 H2H 22 22 1 5 0 -122.607 0.235 0.000 0.000 0.236 C1 C1B #8 C2H #11 H2B 22 22 1 5 0 122.384 0.235 0.000 0.000 0.236 C2 C1 #1 C3 #3 F1 1 22 22 11 0 -137.474 0.190 0.000 0.000 0.236 C2 C1 #1 C3 #3 F2 1 22 22 11 0 1.338 0.236 0.000 0.000 0.236 C2 C1 #1 C3 #3 C1B 1 22 22 22 0 112.328 0.227 0.000 0.000 0.236 C2 C1 #1 C1B #8 C3 1 22 22 22 0 -107.273 0.211 0.000 0.000 0.236 C2 C1 #1 C1B #8 C2H 1 22 22 1 0 0.000 0.236 0.000 0.000 0.236 C2 C1 #1 C1B #8 H1B 1 22 22 5 0 147.606 0.133 0.000 0.000 0.236 C2 C1J #9 C1H #13 C2H 1 22 22 1 0 0.000 0.236 0.000 0.000 0.236 C2 C1J #9 C1H #13 C3H 1 22 22 22 0 -107.273 0.211 0.000 0.000 0.236 C2 C1J #9 C1H #13 H1H 1 22 22 5 0 147.606 0.133 0.000 0.000 0.236 C2 C1J #9 C3H #14 C1H 1 22 22 22 0 112.328 0.227 0.000 0.000 0.236 C2 C1J #9 C3H #14 F1H 1 22 22 11 0 -137.474 0.190 0.000 0.000 0.236 C2 C1J #9 C3H #14 F2H 1 22 22 11 0 1.338 0.236 0.000 0.000 0.236 C3 C1 #1 C2 #2 H2 22 22 1 5 0 167.428 0.025 0.000 0.000 0.236 C3 C1 #1 C2 #2 C1J 22 22 1 22 0 -70.188 0.016 0.000 0.000 0.236 C3 C1 #1 C2 #2 H2J 22 22 1 5 0 52.420 0.009 0.000 0.000 0.236 C3 C1 #1 C1B #8 C2H 22 22 22 1 0 107.273 0.211 0.000 0.000 0.236 C3 C1 #1 C1B #8 H1B 22 22 22 5 0 -105.121 0.202 0.000 0.000 0.236 C3 C1B #8 C1 #1 H1 22 22 22 5 0 105.121 0.202 0.000 0.000 0.236 C3 C1B #8 C2H #11 C1H 22 22 1 22 0 70.188 0.016 0.000 0.000 0.236 C3 C1B #8 C2H #11 H2H 22 22 1 5 0 -52.420 0.009 0.000 0.000 0.236 C3 C1B #8 C2H #11 H2B 22 22 1 5 0 -167.428 0.025 0.000 0.000 0.236 F1 C3 #3 C1 #1 H1 11 22 22 5 0 1.363 0.236 0.000 0.000 0.236 F1 C3 #3 C1 #1 C1B 11 22 22 22 0 110.198 0.221 0.000 0.000 0.236 F1 C3 #3 C1B #8 C2H 11 22 22 1 0 137.474 0.190 0.000 0.000 0.236 F1 C3 #3 C1B #8 H1B 11 22 22 5 0 -1.363 0.236 0.000 0.000 0.236 F2 C3 #3 C1 #1 H1 11 22 22 5 0 140.175 0.176 0.000 0.000 0.236 F2 C3 #3 C1 #1 C1B 11 22 22 22 0 -110.990 0.223 0.000 0.000 0.236 F2 C3 #3 C1B #8 C2H 11 22 22 1 0 -1.338 0.236 0.000 0.000 0.236 F2 C3 #3 C1B #8 H1B 11 22 22 5 0 -140.175 0.176 0.000 0.000 0.236 H1 C1 #1 C2 #2 H2 5 22 1 5 0 27.036 0.136 0.000 0.000 0.236 H1 C1 #1 C2 #2 C1J 5 22 1 22 0 149.420 0.122 0.000 0.000 0.236 H1 C1 #1 C2 #2 H2J 5 22 1 5 0 -87.973 0.105 0.000 0.000 0.236 H1 C1 #1 C3 #3 C1B 5 22 22 22 0 -108.835 0.216 0.000 0.000 0.236 H1 C1 #1 C1B #8 C2H 5 22 22 1 0 -147.606 0.133 0.000 0.000 0.236 H1 C1 #1 C1B #8 H1B 5 22 22 5 0 0.000 0.236 0.000 0.000 0.236 H2 C2 #2 C1 #1 C1B 5 1 22 22 0 -122.384 0.235 0.000 0.000 0.236 H2 C2 #2 C1J #9 C1H 5 1 22 22 0 122.607 0.235 0.000 0.000 0.236 H2 C2 #2 C1J #9 C3H 5 1 22 22 0 52.420 0.009 0.000 0.000 0.236 H2 C2 #2 C1J #9 H1J 5 1 22 5 0 -87.973 0.105 0.000 0.000 0.236 C1B C1 #1 C2 #2 C1J 22 22 1 22 0 0.000 0.236 0.000 0.000 0.236 C1B C1 #1 C2 #2 H2J 22 22 1 5 0 122.607 0.235 0.000 0.000 0.236 C1B C2H #11 C1H #13 C1J 22 1 22 22 0 0.000 0.236 0.000 0.000 0.236 C1B C2H #11 C1H #13 C3H 22 1 22 22 0 70.188 0.016 0.000 0.000 0.236 C1B C2H #11 C1H #13 H1H 22 1 22 5 0 -149.420 0.122 0.000 0.000 0.236 C1J C1H #13 C2H #11 H2H 22 22 1 5 0 122.384 0.235 0.000 0.000 0.236 C1J C1H #13 C2H #11 H2B 22 22 1 5 0 -122.607 0.235 0.000 0.000 0.236 C1J C1H #13 C3H #14 F1H 22 22 22 11 0 -110.198 0.221 0.000 0.000 0.236 C1J C1H #13 C3H #14 F2H 22 22 22 11 0 110.990 0.223 0.000 0.000 0.236 C1J C3H #14 C1H #13 C2H 22 22 22 1 0 -112.328 0.227 0.000 0.000 0.236 C1J C3H #14 C1H #13 H1H 22 22 22 5 0 108.835 0.216 0.000 0.000 0.236 H2J C2 #2 C1J #9 C1H 5 1 22 22 0 -122.384 0.235 0.000 0.000 0.236 H2J C2 #2 C1J #9 C3H 5 1 22 22 0 167.428 0.025 0.000 0.000 0.236 H2J C2 #2 C1J #9 H1J 5 1 22 5 0 27.036 0.136 0.000 0.000 0.236 C2H C1H #13 C1J #9 C3H 1 22 22 22 0 107.273 0.211 0.000 0.000 0.236 C2H C1H #13 C1J #9 H1J 1 22 22 5 0 -147.606 0.133 0.000 0.000 0.236 C2H C1H #13 C3H #14 F1H 1 22 22 11 0 137.474 0.190 0.000 0.000 0.236 C2H C1H #13 C3H #14 F2H 1 22 22 11 0 -1.338 0.236 0.000 0.000 0.236 H1B C1B #8 C2H #11 C1H 5 22 1 22 0 -149.420 0.122 0.000 0.000 0.236 H1B C1B #8 C2H #11 H2H 5 22 1 5 0 87.973 0.105 0.000 0.000 0.236 H1B C1B #8 C2H #11 H2B 5 22 1 5 0 -27.036 0.136 0.000 0.000 0.236 C1H C1J #9 C3H #14 F1H 22 22 22 11 0 110.198 0.221 0.000 0.000 0.236 C1H C1J #9 C3H #14 F2H 22 22 22 11 0 -110.990 0.223 0.000 0.000 0.236 C1H C3H #14 C1J #9 H1J 22 22 22 5 0 -108.835 0.216 0.000 0.000 0.236 C3H C1J #9 C1H #13 H1H 22 22 22 5 0 -105.121 0.202 0.000 0.000 0.236 C3H C1H #13 C1J #9 H1J 22 22 22 5 0 105.121 0.202 0.000 0.000 0.236 C3H C1H #13 C2H #11 H2H 22 22 1 5 0 -167.428 0.025 0.000 0.000 0.236 C3H C1H #13 C2H #11 H2B 22 22 1 5 0 -52.420 0.009 0.000 0.000 0.236 H1J C1J #9 C1H #13 H1H 5 22 22 5 0 0.000 0.236 0.000 0.000 0.236 H1J C1J #9 C3H #14 F1H 5 22 22 11 0 1.363 0.236 0.000 0.000 0.236 H1J C1J #9 C3H #14 F2H 5 22 22 11 0 140.175 0.176 0.000 0.000 0.236 H2H C2H #11 C1H #13 H1H 5 1 22 5 0 -27.036 0.136 0.000 0.000 0.236 H2B C2H #11 C1H #13 H1H 5 1 22 5 0 87.973 0.105 0.000 0.000 0.236 H1H C1H #13 C3H #14 F1H 5 22 22 11 0 -1.363 0.236 0.000 0.000 0.236 H1H C1H #13 C3H #14 F2H 5 22 22 11 0 -140.175 0.176 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 14.5014 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -23.296 5.677 19.717 -14.040 -28.974 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS F1 #4 C2 #2 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052 F2 #5 C2 #2 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052 H1 #6 F1 #4 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040 H2 #7 C3 #3 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027 H2 #7 H1 #6 2.307 0.206 0.428 -0.222 0.000 2.970 0.022 C1B #8 H2 #7 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027 C1J #9 C3 #3 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068 C1J #9 F2 #5 3.229 0.003 0.222 -0.219 4.576 3.638 0.050 C1J #9 H1 #6 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027 C1J #9 C1B #8 2.946 1.264 2.219 -0.955 3.161 3.984 0.068 H2J #10 C3 #3 2.779 0.328 0.640 -0.312 0.000 3.633 0.027 H2J #10 F2 #5 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040 H2J #10 H1 #6 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022 H2J #10 C1B #8 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027 C2H #11 C2 #2 3.118 0.479 1.096 -0.617 2.838 3.938 0.068 C2H #11 F1 #4 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052 C2H #11 F2 #5 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052 C2H #11 H1 #6 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028 C2H #11 H2 #7 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028 C2H #11 H2J #10 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028 H1B #12 C2 #2 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028 H1B #12 F1 #4 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040 H1B #12 H1 #6 2.547 0.025 0.142 -0.117 0.959 2.970 0.022 C1H #13 C1 #1 2.946 1.264 2.219 -0.955 3.161 3.984 0.068 C1H #13 C3 #3 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068 C1H #13 F2 #5 3.229 0.003 0.222 -0.219 4.576 3.638 0.050 C1H #13 H2 #7 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027 C1H #13 H2J #10 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027 C1H #13 H1B #12 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027 C3H #14 C1 #1 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068 C3H #14 C3 #3 4.089 -0.066 0.048 -0.114 17.228 3.984 0.068 C3H #14 H2 #7 2.779 0.328 0.640 -0.312 0.000 3.633 0.027 C3H #14 C1B #8 3.239 0.300 0.820 -0.520 -6.842 3.984 0.068 C3H #14 H2J #10 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027 H1J #15 C1 #1 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027 H1J #15 H2 #7 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022 H1J #15 H2J #10 2.307 0.206 0.428 -0.222 0.000 2.970 0.022 H1J #15 C2H #11 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028 H2H #16 C1 #1 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027 H2H #16 C2 #2 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028 H2H #16 C3 #3 2.779 0.328 0.640 -0.312 0.000 3.633 0.027 H2H #16 F2 #5 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040 H2H #16 C1J #9 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027 H2H #16 H1B #12 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022 H2H #16 C3H #14 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027 H2B #17 C1 #1 3.354 -0.017 0.075 -0.093 0.000 3.633 0.027 H2B #17 C2 #2 3.878 -0.024 0.011 -0.034 0.000 3.599 0.028 H2B #17 C3 #3 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027 H2B #17 C1J #9 3.350 -0.017 0.076 -0.093 0.000 3.633 0.027 H2B #17 H1B #12 2.307 0.206 0.428 -0.222 0.000 2.970 0.022 H2B #17 C3H #14 2.779 0.328 0.640 -0.312 0.000 3.633 0.027 H1H #18 C2 #2 3.544 -0.028 0.034 -0.062 1.317 3.599 0.028 H1H #18 C1B #8 3.407 -0.022 0.062 -0.083 -1.405 3.633 0.027 H1H #18 H1J #15 2.547 0.025 0.142 -0.117 0.959 2.970 0.022 H1H #18 H2H #16 2.307 0.206 0.428 -0.222 0.000 2.970 0.022 H1H #18 H2B #17 2.660 -0.003 0.085 -0.089 0.000 2.970 0.022 F1H #19 C2 #2 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052 F1H #19 C2H #11 3.721 -0.050 0.034 -0.084 -2.908 3.604 0.052 F1H #19 H1J #15 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040 F1H #19 H1H #18 2.661 -0.004 0.164 -0.167 -2.128 2.981 0.040 F2H #20 C1 #1 3.229 0.003 0.222 -0.219 4.576 3.638 0.050 F2H #20 C2 #2 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052 F2H #20 H2 #7 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040 F2H #20 C1B #8 3.229 0.003 0.222 -0.219 4.576 3.638 0.050 F2H #20 C2H #11 2.928 0.231 0.629 -0.398 -3.681 3.604 0.052 F2H #20 H2B #17 2.782 -0.030 0.095 -0.125 0.000 2.981 0.040 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2(S)-FLUORO-2-OXO-3-((S)-ALPHA-METHYLBENZYL)-1,3,2-OXAZAPHO 981051409 New Structure Name/Conformational Index: DACSAB RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL F1 #1 F O11 #2 OP O1 #3 OPO P2 #4 PO2 N3 #5 NR C4 #6 CR C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 CR C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB H31 #17 HC H32 #18 HC H41 #19 HC H42 #20 HC H51 #21 HC H52 #22 HC H7 #23 HC H81 #24 HC H82 #25 HC H83 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE F1 #1 11 O11 #2 32 O1 #3 6 P2 #4 25 N3 #5 8 C4 #6 1 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 1 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37 H31 #17 5 H32 #18 5 H41 #19 5 H42 #20 5 H51 #21 5 H52 #22 5 H7 #23 5 H81 #24 5 H82 #25 5 H83 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE F1 #1 0.000 O11 #2 0.000 O1 #3 0.000 P2 #4 0.000 N3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000 H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000 H51 #21 0.000 H52 #22 0.000 H7 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE F1 #1 -0.329 O11 #2 -0.700 O1 #3 -0.551 P2 #4 1.568 N3 #5 -0.808 C4 #6 0.270 C5 #7 0.000 C6 #8 0.280 C7 #9 0.413 C8 #10 0.000 C9 #11 -0.143 C10 #12 -0.150 C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.150 C14 #16 -0.150 H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000 H51 #21 0.000 H52 #22 0.000 H7 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 H10 #27 0.150 H11 #28 0.150 H12 #29 0.150 H13 #30 0.150 H14 #31 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -81.87363 Bond Stretching 2.92636 Angle Bending 7.30088 Out-of-Plane Bending 0.00128 Stretch-Bend -0.14778 Bond Torsion Rotatable Bonds -3.66755 Ring Bonds -6.32023 Total Torsion -9.98777 Nonbonded vdW Repulsion 60.35674 vdW Attraction -35.26121 Net vdW 25.09552 Electrostatic -107.06212 RMS gradient = 3.28E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- F1 #1 P2 #4 11 25 0 1.571 1.583 -0.012 0.068 6.019 O11 #2 P2 #4 32 25 0 1.497 1.510 -0.013 0.099 8.296 O1 #3 P2 #4 6 25 0 1.615 1.630 -0.015 0.088 5.243 O1 #3 C6 #8 6 1 0 1.416 1.418 -0.002 0.001 5.047 P2 #4 N3 #5 25 8 0 1.641 1.660 -0.019 0.125 4.629 N3 #5 C4 #6 8 1 0 1.459 1.451 0.008 0.021 5.084 N3 #5 C7 #9 8 1 0 1.470 1.451 0.019 0.123 5.084 C4 #6 C5 #7 1 1 0 1.533 1.508 0.025 0.184 4.258 C4 #6 H41 #19 1 5 0 1.096 1.093 0.003 0.004 4.766 C4 #6 H42 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #7 C6 #8 1 1 0 1.523 1.508 0.015 0.070 4.258 C5 #7 H51 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #7 H52 #22 1 5 0 1.097 1.093 0.004 0.007 4.766 C6 #8 H31 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #8 H32 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #9 C8 #10 1 1 0 1.538 1.508 0.030 0.258 4.258 C7 #9 C9 #11 1 37 0 1.523 1.486 0.037 0.451 4.957 C7 #9 H7 #23 1 5 0 1.099 1.093 0.006 0.014 4.766 C8 #10 H81 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #10 H82 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #10 H83 #26 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #11 C10 #12 37 37 0 1.404 1.374 0.030 0.342 5.573 C9 #11 C14 #16 37 37 0 1.406 1.374 0.032 0.388 5.573 C10 #12 C11 #13 37 37 0 1.397 1.374 0.023 0.206 5.573 C10 #12 H10 #27 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #13 C12 #14 37 37 0 1.392 1.374 0.018 0.129 5.573 C11 #13 H11 #28 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #14 C13 #15 37 37 0 1.392 1.374 0.018 0.122 5.573 C12 #14 H12 #29 37 5 0 1.087 1.084 0.003 0.003 5.306 C13 #15 C14 #16 37 37 0 1.396 1.374 0.022 0.189 5.573 C13 #15 H13 #30 37 5 0 1.087 1.084 0.003 0.004 5.306 C14 #16 H14 #31 37 5 0 1.089 1.084 0.005 0.011 5.306 TOTAL BOND STRAIN ENERGY = 2.9264 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- P2 O1 #3 C6 25 6 1 0 115.703 115.581 0.122 0.000 1.095 F1 P2 #4 O11 11 25 32 0 110.190 106.045 4.145 0.559 1.528 F1 P2 #4 O1 11 25 6 0 101.752 99.260 2.492 0.225 1.680 F1 P2 #4 N3 11 25 8 0 105.839 101.655 4.184 0.526 1.411 O11 P2 #4 O1 32 25 6 0 113.444 109.688 3.756 0.452 1.501 O11 P2 #4 N3 32 25 8 0 118.781 114.325 4.456 0.513 1.217 O1 P2 #4 N3 6 25 8 0 105.239 104.161 1.078 0.036 1.419 P2 N3 #5 C4 25 8 1 0 115.211 117.482 -2.271 0.099 0.865 P2 N3 #5 C7 25 8 1 0 116.596 117.482 -0.886 0.015 0.865 C4 N3 #5 C7 1 8 1 0 115.479 107.018 8.461 1.610 1.090 N3 C4 #6 C5 8 1 1 0 110.264 108.290 1.974 0.065 0.777 N3 C4 #6 H41 8 1 5 0 110.705 110.297 0.408 0.002 0.653 N3 C4 #6 H42 8 1 5 0 111.868 110.297 1.571 0.035 0.653 C5 C4 #6 H41 1 1 5 0 108.966 110.549 -1.583 0.035 0.636 C5 C4 #6 H42 1 1 5 0 107.229 110.549 -3.320 0.157 0.636 H41 C4 #6 H42 5 1 5 0 107.684 108.836 -1.152 0.015 0.516 C4 C5 #7 C6 1 1 1 0 111.962 109.608 2.354 0.102 0.851 C4 C5 #7 H51 1 1 5 0 109.483 110.549 -1.066 0.016 0.636 C4 C5 #7 H52 1 1 5 0 108.874 110.549 -1.675 0.040 0.636 C6 C5 #7 H51 1 1 5 0 109.583 110.549 -0.966 0.013 0.636 C6 C5 #7 H52 1 1 5 0 109.320 110.549 -1.229 0.021 0.636 H51 C5 #7 H52 5 1 5 0 107.513 108.836 -1.323 0.020 0.516 O1 C6 #8 C5 6 1 1 0 110.596 108.133 2.463 0.130 0.992 O1 C6 #8 H31 6 1 5 0 109.293 108.577 0.716 0.009 0.781 O1 C6 #8 H32 6 1 5 0 107.947 108.577 -0.630 0.007 0.781 C5 C6 #8 H31 1 1 5 0 111.258 110.549 0.709 0.007 0.636 C5 C6 #8 H32 1 1 5 0 109.929 110.549 -0.620 0.005 0.636 H31 C6 #8 H32 5 1 5 0 107.714 108.836 -1.122 0.014 0.516 N3 C7 #9 C8 8 1 1 0 112.020 108.290 3.730 0.231 0.777 N3 C7 #9 C9 8 1 37 0 114.159 110.992 3.167 0.234 1.090 N3 C7 #9 H7 8 1 5 0 106.676 110.297 -3.621 0.192 0.653 C8 C7 #9 C9 1 1 37 0 113.676 108.617 5.059 0.409 0.756 C8 C7 #9 H7 1 1 5 0 102.944 110.549 -7.605 0.849 0.636 C9 C7 #9 H7 37 1 5 0 106.278 109.491 -3.213 0.145 0.627 C7 C8 #10 H81 1 1 5 0 113.491 110.549 2.942 0.118 0.636 C7 C8 #10 H82 1 1 5 0 110.531 110.549 -0.018 0.000 0.636 C7 C8 #10 H83 1 1 5 0 110.372 110.549 -0.177 0.000 0.636 H81 C8 #10 H82 5 1 5 0 107.622 108.836 -1.214 0.017 0.516 H81 C8 #10 H83 5 1 5 0 107.150 108.836 -1.686 0.033 0.516 H82 C8 #10 H83 5 1 5 0 107.424 108.836 -1.412 0.023 0.516 C7 C9 #11 C10 1 37 37 0 122.563 120.419 2.144 0.080 0.803 C7 C9 #11 C14 1 37 37 0 119.290 120.419 -1.129 0.023 0.803 C10 C9 #11 C14 37 37 37 0 118.142 119.977 -1.835 0.050 0.669 C9 C10 #12 C11 37 37 37 0 120.838 119.977 0.861 0.011 0.669 C9 C10 #12 H10 37 37 5 0 120.887 120.571 0.316 0.001 0.563 C11 C10 #12 H10 37 37 5 0 118.274 120.571 -2.297 0.066 0.563 C10 C11 #13 C12 37 37 37 0 120.167 119.977 0.190 0.001 0.669 C10 C11 #13 H11 37 37 5 0 119.962 120.571 -0.609 0.005 0.563 C12 C11 #13 H11 37 37 5 0 119.871 120.571 -0.700 0.006 0.563 C11 C12 #14 C13 37 37 37 0 119.836 119.977 -0.141 0.000 0.669 C11 C12 #14 H12 37 37 5 0 120.130 120.571 -0.441 0.002 0.563 C13 C12 #14 H12 37 37 5 0 120.033 120.571 -0.538 0.004 0.563 C12 C13 #15 C14 37 37 37 0 120.061 119.977 0.084 0.000 0.669 C12 C13 #15 H13 37 37 5 0 120.079 120.571 -0.492 0.003 0.563 C14 C13 #15 H13 37 37 5 0 119.859 120.571 -0.712 0.006 0.563 C9 C14 #16 C13 37 37 37 0 120.955 119.977 0.978 0.014 0.669 C9 C14 #16 H14 37 37 5 0 120.440 120.571 -0.131 0.000 0.563 C13 C14 #16 H14 37 37 5 0 118.605 120.571 -1.966 0.048 0.563 TOTAL ANGLE STRAIN ENERGY = 7.3009 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- P2 O1 #3 C6 25 6 1 0 115.703 0.122 -0.015 -0.002 0.500 C6 O1 #3 P2 1 6 25 0 115.703 0.122 -0.002 0.000 0.300 F1 P2 #4 O11 11 25 32 0 110.190 4.145 -0.012 -0.039 0.300 O11 P2 #4 F1 32 25 11 0 110.190 4.145 -0.013 -0.040 0.300 F1 P2 #4 O1 11 25 6 0 101.752 2.492 -0.012 -0.023 0.300 O1 P2 #4 F1 6 25 11 0 101.752 2.492 -0.015 -0.028 0.300 F1 P2 #4 N3 11 25 8 0 105.839 4.184 -0.012 -0.039 0.300 N3 P2 #4 F1 8 25 11 0 105.839 4.184 -0.019 -0.060 0.300 O11 P2 #4 O1 32 25 6 0 113.444 3.756 -0.013 -0.036 0.300 O1 P2 #4 O11 6 25 32 0 113.444 3.756 -0.015 -0.043 0.300 O11 P2 #4 N3 32 25 8 0 118.781 4.456 -0.013 -0.043 0.300 N3 P2 #4 O11 8 25 32 0 118.781 4.456 -0.019 -0.064 0.300 O1 P2 #4 N3 6 25 8 0 105.239 1.078 -0.015 -0.012 0.300 N3 P2 #4 O1 8 25 6 0 105.239 1.078 -0.019 -0.015 0.300 P2 N3 #5 C4 25 8 1 0 115.211 -2.271 -0.019 0.054 0.500 C4 N3 #5 P2 1 8 25 0 115.211 -2.271 0.008 -0.013 0.300 P2 N3 #5 C7 25 8 1 0 116.596 -0.886 -0.019 0.021 0.500 C7 N3 #5 P2 1 8 25 0 116.596 -0.886 0.019 -0.012 0.300 C4 N3 #5 C7 1 8 1 0 115.479 8.461 0.008 0.050 0.312 C7 N3 #5 C4 1 8 1 0 115.479 8.461 0.019 0.124 0.312 N3 C4 #6 C5 8 1 1 0 110.264 1.974 0.008 0.011 0.282 C5 C4 #6 N3 1 1 8 0 110.264 1.974 0.025 0.017 0.136 N3 C4 #6 H41 8 1 5 0 110.705 0.408 0.008 0.003 0.358 H41 C4 #6 N3 5 1 8 0 110.705 0.408 0.003 0.000 0.027 N3 C4 #6 H42 8 1 5 0 111.868 1.571 0.008 0.011 0.358 H42 C4 #6 N3 5 1 8 0 111.868 1.571 0.001 0.000 0.027 C5 C4 #6 H41 1 1 5 0 108.966 -1.583 0.025 -0.023 0.227 H41 C4 #6 C5 5 1 1 0 108.966 -1.583 0.003 -0.001 0.070 C5 C4 #6 H42 1 1 5 0 107.229 -3.320 0.025 -0.048 0.227 H42 C4 #6 C5 5 1 1 0 107.229 -3.320 0.001 -0.001 0.070 H41 C4 #6 H42 5 1 5 0 107.684 -1.152 0.003 -0.001 0.115 H42 C4 #6 H41 5 1 5 0 107.684 -1.152 0.001 0.000 0.115 C4 C5 #7 C6 1 1 1 0 111.962 2.354 0.025 0.031 0.206 C6 C5 #7 C4 1 1 1 0 111.962 2.354 0.015 0.019 0.206 C4 C5 #7 H51 1 1 5 0 109.483 -1.066 0.025 -0.015 0.227 H51 C5 #7 C4 5 1 1 0 109.483 -1.066 0.003 -0.001 0.070 C4 C5 #7 H52 1 1 5 0 108.874 -1.675 0.025 -0.024 0.227 H52 C5 #7 C4 5 1 1 0 108.874 -1.675 0.004 -0.001 0.070 C6 C5 #7 H51 1 1 5 0 109.583 -0.966 0.015 -0.008 0.227 H51 C5 #7 C6 5 1 1 0 109.583 -0.966 0.003 0.000 0.070 C6 C5 #7 H52 1 1 5 0 109.320 -1.229 0.015 -0.011 0.227 H52 C5 #7 C6 5 1 1 0 109.320 -1.229 0.004 -0.001 0.070 H51 C5 #7 H52 5 1 5 0 107.513 -1.323 0.003 -0.001 0.115 H52 C5 #7 H51 5 1 5 0 107.513 -1.323 0.004 -0.002 0.115 O1 C6 #8 C5 6 1 1 0 110.596 2.463 -0.002 -0.005 0.417 C5 C6 #8 O1 1 1 6 0 110.596 2.463 0.015 0.016 0.173 O1 C6 #8 H31 6 1 5 0 109.293 0.716 -0.002 -0.001 0.436 H31 C6 #8 O1 5 1 6 0 109.293 0.716 0.002 0.000 0.013 O1 C6 #8 H32 6 1 5 0 107.947 -0.630 -0.002 0.001 0.436 H32 C6 #8 O1 5 1 6 0 107.947 -0.630 0.001 0.000 0.013 C5 C6 #8 H31 1 1 5 0 111.258 0.709 0.015 0.006 0.227 H31 C6 #8 C5 5 1 1 0 111.258 0.709 0.002 0.000 0.070 C5 C6 #8 H32 1 1 5 0 109.929 -0.620 0.015 -0.005 0.227 H32 C6 #8 C5 5 1 1 0 109.929 -0.620 0.001 0.000 0.070 H31 C6 #8 H32 5 1 5 0 107.714 -1.122 0.002 -0.001 0.115 H32 C6 #8 H31 5 1 5 0 107.714 -1.122 0.001 0.000 0.115 N3 C7 #9 C8 8 1 1 0 112.020 3.730 0.019 0.049 0.282 C8 C7 #9 N3 1 1 8 0 112.020 3.730 0.030 0.038 0.136 N3 C7 #9 C9 8 1 37 0 114.159 3.167 0.019 0.045 0.300 C9 C7 #9 N3 37 1 8 0 114.159 3.167 0.037 0.088 0.300 N3 C7 #9 H7 8 1 5 0 106.676 -3.621 0.019 -0.061 0.358 H7 C7 #9 N3 5 1 8 0 106.676 -3.621 0.006 -0.002 0.027 C8 C7 #9 C9 1 1 37 0 113.676 5.059 0.030 0.058 0.152 C9 C7 #9 C8 37 1 1 0 113.676 5.059 0.037 0.122 0.260 C8 C7 #9 H7 1 1 5 0 102.944 -7.605 0.030 -0.130 0.227 H7 C7 #9 C8 5 1 1 0 102.944 -7.605 0.006 -0.009 0.070 C9 C7 #9 H7 37 1 5 0 106.278 -3.213 0.037 -0.085 0.287 H7 C7 #9 C9 5 1 37 0 106.278 -3.213 0.006 -0.004 0.074 C7 C8 #10 H81 1 1 5 0 113.491 2.942 0.030 0.050 0.227 H81 C8 #10 C7 5 1 1 0 113.491 2.942 0.001 0.000 0.070 C7 C8 #10 H82 1 1 5 0 110.531 -0.018 0.030 0.000 0.227 H82 C8 #10 C7 5 1 1 0 110.531 -0.018 0.003 0.000 0.070 C7 C8 #10 H83 1 1 5 0 110.372 -0.177 0.030 -0.003 0.227 H83 C8 #10 C7 5 1 1 0 110.372 -0.177 0.003 0.000 0.070 H81 C8 #10 H82 5 1 5 0 107.622 -1.214 0.001 0.000 0.115 H82 C8 #10 H81 5 1 5 0 107.622 -1.214 0.003 -0.001 0.115 H81 C8 #10 H83 5 1 5 0 107.150 -1.686 0.001 0.000 0.115 H83 C8 #10 H81 5 1 5 0 107.150 -1.686 0.003 -0.002 0.115 H82 C8 #10 H83 5 1 5 0 107.424 -1.412 0.003 -0.001 0.115 H83 C8 #10 H82 5 1 5 0 107.424 -1.412 0.003 -0.001 0.115 C7 C9 #11 C10 1 37 37 0 122.563 2.144 0.037 0.096 0.485 C10 C9 #11 C7 37 37 1 0 122.563 2.144 0.030 0.050 0.311 C7 C9 #11 C14 1 37 37 0 119.290 -1.129 0.037 -0.051 0.485 C14 C9 #11 C7 37 37 1 0 119.290 -1.129 0.032 -0.028 0.311 C10 C9 #11 C14 37 37 37 0 118.142 -1.835 0.030 0.057 -0.411 C14 C9 #11 C10 37 37 37 0 118.142 -1.835 0.032 0.061 -0.411 C9 C10 #12 C11 37 37 37 0 120.838 0.861 0.030 -0.027 -0.411 C11 C10 #12 C9 37 37 37 0 120.838 0.861 0.023 -0.021 -0.411 C9 C10 #12 H10 37 37 5 0 120.887 0.316 0.030 0.006 0.250 H10 C10 #12 C9 5 37 37 0 120.887 0.316 0.003 0.001 0.279 C11 C10 #12 H10 37 37 5 0 118.274 -2.297 0.023 -0.033 0.250 H10 C10 #12 C11 5 37 37 0 118.274 -2.297 0.003 -0.004 0.279 C10 C11 #13 C12 37 37 37 0 120.167 0.190 0.023 -0.005 -0.411 C12 C11 #13 C10 37 37 37 0 120.167 0.190 0.018 -0.004 -0.411 C10 C11 #13 H11 37 37 5 0 119.962 -0.609 0.023 -0.009 0.250 H11 C11 #13 C10 5 37 37 0 119.962 -0.609 0.003 -0.001 0.279 C12 C11 #13 H11 37 37 5 0 119.871 -0.700 0.018 -0.008 0.250 H11 C11 #13 C12 5 37 37 0 119.871 -0.700 0.003 -0.002 0.279 C11 C12 #14 C13 37 37 37 0 119.836 -0.141 0.018 0.003 -0.411 C13 C12 #14 C11 37 37 37 0 119.836 -0.141 0.018 0.003 -0.411 C11 C12 #14 H12 37 37 5 0 120.130 -0.441 0.018 -0.005 0.250 H12 C12 #14 C11 5 37 37 0 120.130 -0.441 0.003 -0.001 0.279 C13 C12 #14 H12 37 37 5 0 120.033 -0.538 0.018 -0.006 0.250 H12 C12 #14 C13 5 37 37 0 120.033 -0.538 0.003 -0.001 0.279 C12 C13 #15 C14 37 37 37 0 120.061 0.084 0.018 -0.002 -0.411 C14 C13 #15 C12 37 37 37 0 120.061 0.084 0.022 -0.002 -0.411 C12 C13 #15 H13 37 37 5 0 120.079 -0.492 0.018 -0.005 0.250 H13 C13 #15 C12 5 37 37 0 120.079 -0.492 0.003 -0.001 0.279 C14 C13 #15 H13 37 37 5 0 119.859 -0.712 0.022 -0.010 0.250 H13 C13 #15 C14 5 37 37 0 119.859 -0.712 0.003 -0.002 0.279 C9 C14 #16 C13 37 37 37 0 120.955 0.978 0.032 -0.032 -0.411 C13 C14 #16 C9 37 37 37 0 120.955 0.978 0.022 -0.022 -0.411 C9 C14 #16 H14 37 37 5 0 120.440 -0.131 0.032 -0.003 0.250 H14 C14 #16 C9 5 37 37 0 120.440 -0.131 0.005 0.000 0.279 C13 C14 #16 H14 37 37 5 0 118.605 -1.966 0.022 -0.027 0.250 H14 C14 #16 C13 5 37 37 0 118.605 -1.966 0.005 -0.007 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1478 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P2 N3 C4 C7 #9 25 8 1 1 -34.978 0.000 0.000 P2 N3 C7 C4 #6 25 8 1 1 35.453 0.000 0.000 C4 N3 C7 P2 #4 1 8 1 25 -35.067 0.000 0.000 C7 C9 C10 C14 #16 1 37 37 37 -0.695 0.000 0.040 C7 C9 C14 C10 #12 1 37 37 37 0.672 0.000 0.040 C10 C9 C14 C7 #9 37 37 37 1 -0.665 0.000 0.040 C9 C10 C11 H10 #27 37 37 37 5 0.246 0.000 0.015 C9 C10 H10 C11 #13 37 37 5 37 -0.246 0.000 0.015 C11 C10 H10 C9 #11 37 37 5 37 0.240 0.000 0.015 C10 C11 C12 H11 #28 37 37 37 5 0.000 0.000 0.015 C10 C11 H11 C12 #14 37 37 5 37 0.000 0.000 0.015 C12 C11 H11 C10 #12 37 37 5 37 0.000 0.000 0.015 C11 C12 C13 H12 #29 37 37 37 5 0.063 0.000 0.015 C11 C12 H12 C13 #15 37 37 5 37 -0.064 0.000 0.015 C13 C12 H12 C11 #13 37 37 5 37 0.063 0.000 0.015 C12 C13 C14 H13 #30 37 37 37 5 0.078 0.000 0.015 C12 C13 H13 C14 #16 37 37 5 37 -0.078 0.000 0.015 C14 C13 H13 C12 #14 37 37 5 37 0.078 0.000 0.015 C9 C14 C13 H14 #31 37 37 37 5 -0.076 0.000 0.015 C9 C14 H14 C13 #15 37 37 5 37 0.075 0.000 0.015 C13 C14 H14 C9 #11 37 37 5 37 -0.074 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0013 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ F1 P2 #4 O1 #3 C6 11 25 6 1 0 60.260 0.000 0.000 0.000 0.650 F1 P2 #4 N3 #5 C4 11 25 8 1 0 -59.467 0.000 0.000 0.000 0.316 F1 P2 #4 N3 #5 C7 11 25 8 1 0 80.660 0.084 0.000 0.000 0.316 O11 P2 #4 O1 #3 C6 32 25 6 1 0 178.585 0.002 1.205 0.914 0.612 O11 P2 #4 N3 #5 C4 32 25 8 1 0 176.119 0.003 0.000 0.000 0.316 O11 P2 #4 N3 #5 C7 32 25 8 1 0 -43.755 0.054 0.000 0.000 0.316 O1 P2 #4 N3 #5 C4 6 25 8 1 0 47.794 0.031 0.000 0.000 0.316 O1 P2 #4 N3 #5 C7 6 25 8 1 0 -172.079 0.013 0.000 0.000 0.316 O1 C6 #8 C5 #7 C4 6 1 1 1 0 -59.955 0.800 -0.688 1.757 0.477 O1 C6 #8 C5 #7 H51 6 1 1 5 0 178.367 0.001 -0.654 1.072 0.279 O1 C6 #8 C5 #7 H52 6 1 1 5 0 60.775 0.330 -0.654 1.072 0.279 P2 O1 #3 C6 #8 C5 25 6 1 1 0 57.896 0.001 0.000 0.000 0.200 P2 O1 #3 C6 #8 H31 25 6 1 5 0 -64.918 0.001 0.000 0.000 0.061 P2 O1 #3 C6 #8 H32 25 6 1 5 0 178.193 0.000 0.000 0.000 0.061 P2 N3 #5 C4 #6 C5 25 8 1 1 0 -53.834 -0.183 0.000 -0.300 0.500 P2 N3 #5 C4 #6 H41 25 8 1 5 0 66.824 -0.238 0.000 -0.300 0.500 P2 N3 #5 C4 #6 H42 25 8 1 5 0 -173.069 0.012 0.000 -0.300 0.500 P2 N3 #5 C7 #9 C8 25 8 1 1 0 152.527 0.153 0.000 -0.300 0.500 P2 N3 #5 C7 #9 C9 25 8 1 37 0 -76.466 -0.196 0.000 -0.300 0.500 P2 N3 #5 C7 #9 H7 25 8 1 5 0 40.603 -0.009 0.000 -0.300 0.500 N3 P2 #4 O1 #3 C6 8 25 6 1 0 -49.959 0.044 0.000 0.000 0.650 N3 C4 #6 C5 #7 C6 8 1 1 1 0 57.867 -1.150 -1.420 -0.092 1.101 N3 C4 #6 C5 #7 H51 8 1 1 5 0 179.603 0.000 -0.744 -1.235 0.337 N3 C4 #6 C5 #7 H52 8 1 1 5 0 -63.121 -1.521 -0.744 -1.235 0.337 N3 C7 #9 C8 #10 H81 8 1 1 5 0 67.086 -1.553 -0.744 -1.235 0.337 N3 C7 #9 C8 #10 H82 8 1 1 5 0 -53.928 -1.389 -0.744 -1.235 0.337 N3 C7 #9 C8 #10 H83 8 1 1 5 0 -172.624 -0.011 -0.744 -1.235 0.337 N3 C7 #9 C9 #11 C10 8 1 37 37 0 -88.600 0.093 0.000 0.000 0.200 N3 C7 #9 C9 #11 C14 8 1 37 37 0 90.603 0.103 0.000 0.000 0.200 C4 N3 #5 C7 #9 C8 1 8 1 1 0 -67.453 0.377 -0.439 0.786 0.272 C4 N3 #5 C7 #9 C9 1 8 1 37 0 63.554 -0.236 0.000 -0.300 0.500 C4 N3 #5 C7 #9 H7 1 8 1 5 0 -179.377 0.000 0.393 -0.385 0.562 C4 C5 #7 C6 #8 H31 1 1 1 5 0 61.709 -0.017 0.639 -0.630 0.264 C4 C5 #7 C6 #8 H32 1 1 1 5 0 -179.059 0.000 0.639 -0.630 0.264 C5 C4 #6 N3 #5 C7 1 1 8 1 0 165.588 0.079 -0.439 0.786 0.272 C6 C5 #7 C4 #6 H41 1 1 1 5 0 -63.828 -0.044 0.639 -0.630 0.264 C6 C5 #7 C4 #6 H42 1 1 1 5 0 179.885 0.000 0.639 -0.630 0.264 C7 N3 #5 C4 #6 H41 1 8 1 5 0 -73.754 -0.034 0.393 -0.385 0.562 C7 N3 #5 C4 #6 H42 1 8 1 5 0 46.353 0.199 0.393 -0.385 0.562 C7 C9 #11 C10 #12 C11 1 37 37 37 0 179.417 0.001 0.000 7.000 0.000 C7 C9 #11 C10 #12 H10 1 37 37 5 0 -0.296 0.000 0.000 7.000 0.000 C7 C9 #11 C14 #16 C13 1 37 37 37 0 -179.382 0.001 0.000 7.000 0.000 C7 C9 #11 C14 #16 H14 1 37 37 5 0 0.530 0.001 0.000 7.000 0.000 C8 C7 #9 C9 #11 C10 1 1 37 37 0 41.593 0.198 0.000 0.449 0.000 C8 C7 #9 C9 #11 C14 1 1 37 37 0 -139.204 0.192 0.000 0.449 0.000 C9 C7 #9 C8 #10 H81 37 1 1 5 0 -64.166 0.005 0.000 0.000 0.389 C9 C7 #9 C8 #10 H82 37 1 1 5 0 174.819 0.007 0.000 0.000 0.389 C9 C7 #9 C8 #10 H83 37 1 1 5 0 56.124 0.004 0.000 0.000 0.389 C9 C10 #12 C11 #13 C12 37 37 37 37 0 -0.130 0.000 0.000 7.000 0.000 C9 C10 #12 C11 #13 H11 37 37 37 5 0 179.933 0.000 0.000 7.000 0.000 C9 C14 #16 C13 #15 C12 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C9 C14 #16 C13 #15 H13 37 37 37 5 0 179.915 0.000 0.000 7.000 0.000 C10 C9 #11 C7 #9 H7 37 37 1 5 0 154.102 0.074 0.000 -0.420 0.391 C10 C9 #11 C14 #16 C13 37 37 37 37 0 -0.144 0.000 0.000 7.000 0.000 C10 C9 #11 C14 #16 H14 37 37 37 5 0 179.768 0.000 0.000 7.000 0.000 C10 C11 #13 C12 #14 C13 37 37 37 37 0 -0.013 0.000 0.000 7.000 0.000 C10 C11 #13 C12 #14 H12 37 37 37 5 0 -179.940 0.000 0.000 7.000 0.000 C11 C10 #12 C9 #11 C14 37 37 37 37 0 0.206 0.000 0.000 7.000 0.000 C11 C12 #14 C13 #15 C14 37 37 37 37 0 0.075 0.000 0.000 7.000 0.000 C11 C12 #14 C13 #15 H13 37 37 37 5 0 -179.835 0.000 0.000 7.000 0.000 C12 C11 #13 C10 #12 H10 37 37 37 5 0 179.591 0.000 0.000 7.000 0.000 C12 C13 #15 C14 #16 H14 37 37 37 5 0 -179.908 0.000 0.000 7.000 0.000 C13 C12 #14 C11 #13 H11 37 37 37 5 0 179.924 0.000 0.000 7.000 0.000 C14 C9 #11 C7 #9 H7 37 37 1 5 0 -26.696 0.144 0.000 -0.420 0.391 C14 C9 #11 C10 #12 H10 37 37 37 5 0 -179.508 0.001 0.000 7.000 0.000 C14 C13 #15 C12 #14 H12 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 H31 C6 #8 C5 #7 H51 5 1 1 5 0 -59.970 -0.826 0.284 -1.386 0.314 H31 C6 #8 C5 #7 H52 5 1 1 5 0 -177.561 -0.001 0.284 -1.386 0.314 H32 C6 #8 C5 #7 H51 5 1 1 5 0 59.262 -0.809 0.284 -1.386 0.314 H32 C6 #8 C5 #7 H52 5 1 1 5 0 -58.330 -0.787 0.284 -1.386 0.314 H41 C4 #6 C5 #7 H51 5 1 1 5 0 57.908 -0.776 0.284 -1.386 0.314 H41 C4 #6 C5 #7 H52 5 1 1 5 0 175.184 -0.004 0.284 -1.386 0.314 H42 C4 #6 C5 #7 H51 5 1 1 5 0 -58.379 -0.788 0.284 -1.386 0.314 H42 C4 #6 C5 #7 H52 5 1 1 5 0 58.897 -0.801 0.284 -1.386 0.314 H7 C7 #9 C8 #10 H81 5 1 1 5 0 -178.673 0.000 0.284 -1.386 0.314 H7 C7 #9 C8 #10 H82 5 1 1 5 0 60.312 -0.834 0.284 -1.386 0.314 H7 C7 #9 C8 #10 H83 5 1 1 5 0 -58.383 -0.788 0.284 -1.386 0.314 H10 C10 #12 C11 #13 H11 5 37 37 5 0 -0.347 0.000 0.000 7.000 0.000 H11 C11 #13 C12 #14 H12 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H12 C12 #14 C13 #15 H13 5 37 37 5 0 0.092 0.000 0.000 7.000 0.000 H13 C13 #15 C14 #16 H14 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -9.9878 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -85.634 25.096 60.357 -35.261 -107.062 -3.668 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #6 F1 #1 3.040 0.100 0.413 -0.313 -7.160 3.604 0.052 C4 #6 O11 #2 3.977 -0.064 0.038 -0.101 -11.688 3.795 0.069 C4 #6 O1 #3 2.937 0.622 1.309 -0.687 -12.409 3.771 0.068 C5 #7 F1 #1 3.553 -0.051 0.062 -0.113 0.000 3.604 0.052 C5 #7 O11 #2 4.377 -0.043 0.011 -0.054 0.000 3.795 0.069 C5 #7 P2 #4 2.997 1.174 2.486 -1.312 0.000 3.842 0.131 C6 #8 F1 #1 2.923 0.240 0.642 -0.403 -7.717 3.604 0.052 C6 #8 O11 #2 3.873 -0.068 0.053 -0.121 -12.443 3.795 0.069 C6 #8 N3 #5 2.935 1.368 2.376 -1.009 -18.875 3.984 0.070 C7 #9 F1 #1 3.287 -0.025 0.163 -0.188 -10.153 3.604 0.052 C7 #9 O11 #2 3.174 0.166 0.607 -0.441 -22.357 3.795 0.069 C7 #9 O1 #3 3.953 -0.063 0.037 -0.100 -14.180 3.771 0.068 C7 #9 C5 #7 3.795 -0.064 0.108 -0.173 0.000 3.938 0.068 C7 #9 C6 #8 4.379 -0.051 0.017 -0.068 8.681 3.938 0.068 C8 #10 P2 #4 3.954 -0.127 0.091 -0.217 0.000 3.842 0.131 C8 #10 C4 #6 3.078 0.587 1.257 -0.670 0.000 3.938 0.068 C8 #10 C5 #7 4.318 -0.054 0.020 -0.074 0.000 3.938 0.068 C9 #11 F1 #1 3.246 0.058 0.305 -0.247 4.757 3.797 0.045 C9 #11 O11 #2 3.911 -0.064 0.074 -0.139 8.422 3.955 0.064 C9 #11 P2 #4 3.335 0.314 1.119 -0.805 -16.554 3.995 0.125 C9 #11 C4 #6 3.072 0.969 1.799 -0.830 -3.091 4.075 0.067 C9 #11 C5 #7 4.538 -0.049 0.016 -0.066 0.000 4.075 0.067 C10 #12 F1 #1 4.129 -0.036 0.015 -0.051 3.922 3.797 0.045 C10 #12 P2 #4 4.420 -0.095 0.033 -0.128 -17.473 3.995 0.125 C10 #12 N3 #5 3.379 0.252 0.751 -0.498 8.803 4.115 0.069 C10 #12 C4 #6 3.359 0.224 0.691 -0.467 -3.945 4.075 0.067 C10 #12 C8 #10 3.046 1.082 1.957 -0.875 0.000 4.075 0.067 C11 #13 N3 #5 4.613 -0.050 0.016 -0.065 8.629 4.115 0.069 C11 #13 C4 #6 4.523 -0.050 0.017 -0.067 -2.941 4.075 0.067 C11 #13 C7 #9 3.848 -0.056 0.137 -0.193 -3.963 4.075 0.067 C11 #13 C8 #10 4.397 -0.056 0.025 -0.081 0.000 4.075 0.067 C12 #14 C7 #9 4.339 -0.059 0.030 -0.088 -4.693 4.075 0.067 C12 #14 C9 #11 2.817 3.670 5.432 -1.763 1.870 4.193 0.068 C13 #15 F1 #1 3.917 -0.043 0.030 -0.073 4.131 3.797 0.045 C13 #15 P2 #4 4.718 -0.069 0.014 -0.083 -16.383 3.995 0.125 C13 #15 N3 #5 4.595 -0.051 0.016 -0.067 8.664 4.115 0.069 C13 #15 C7 #9 3.822 -0.053 0.149 -0.202 -3.989 4.075 0.067 C13 #15 C10 #12 2.787 4.071 5.956 -1.886 1.975 4.193 0.068 C14 #16 F1 #1 3.113 0.168 0.492 -0.324 5.181 3.797 0.045 C14 #16 O11 #2 3.760 -0.057 0.122 -0.179 9.150 3.955 0.064 C14 #16 P2 #4 3.545 0.007 0.550 -0.543 -21.729 3.995 0.125 C14 #16 N3 #5 3.353 0.293 0.817 -0.523 8.868 4.115 0.069 C14 #16 C4 #6 4.111 -0.066 0.059 -0.126 -3.232 4.075 0.067 C14 #16 C8 #10 3.755 -0.041 0.185 -0.227 0.000 4.075 0.067 C14 #16 C11 #13 2.784 4.113 6.011 -1.899 1.977 4.193 0.068 H31 #17 F1 #1 2.561 0.043 0.258 -0.215 0.000 2.981 0.040 H31 #17 P2 #4 2.838 0.211 0.642 -0.430 0.000 3.449 0.061 H31 #17 N3 #5 3.329 -0.011 0.093 -0.104 0.000 3.667 0.028 H31 #17 C4 #6 2.812 0.245 0.523 -0.278 0.000 3.599 0.028 H32 #18 P2 #4 3.500 -0.060 0.050 -0.110 0.000 3.449 0.061 H32 #18 N3 #5 3.927 -0.024 0.011 -0.035 0.000 3.667 0.028 H32 #18 C4 #6 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028 H41 #19 F1 #1 2.736 -0.023 0.117 -0.140 0.000 2.981 0.040 H41 #19 O1 #3 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035 H41 #19 P2 #4 2.922 0.104 0.461 -0.357 0.000 3.449 0.061 H41 #19 C6 #8 2.798 0.265 0.552 -0.288 0.000 3.599 0.028 H41 #19 C7 #9 2.862 0.184 0.432 -0.248 0.000 3.599 0.028 H41 #19 C8 #10 3.675 -0.028 0.021 -0.049 0.000 3.599 0.028 H41 #19 C9 #11 2.889 0.311 0.597 -0.287 0.000 3.793 0.025 H41 #19 C10 #12 2.940 0.242 0.498 -0.256 0.000 3.793 0.025 H41 #19 C11 #13 3.862 -0.024 0.019 -0.044 0.000 3.793 0.025 H41 #19 C14 #16 3.790 -0.025 0.025 -0.049 0.000 3.793 0.025 H41 #19 H31 #17 2.632 0.002 0.097 -0.095 0.000 2.970 0.022 H42 #20 P2 #4 3.579 -0.058 0.038 -0.095 0.000 3.449 0.061 H42 #20 C6 #8 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H42 #20 C7 #9 2.678 0.484 0.864 -0.380 0.000 3.599 0.028 H42 #20 C8 #10 2.706 0.423 0.778 -0.356 0.000 3.599 0.028 H42 #20 C9 #11 3.303 0.015 0.136 -0.121 0.000 3.793 0.025 H42 #20 C10 #12 3.288 0.019 0.143 -0.125 0.000 3.793 0.025 H51 #21 O1 #3 3.356 -0.035 0.031 -0.066 0.000 3.325 0.035 H51 #21 N3 #5 3.398 -0.019 0.072 -0.091 0.000 3.667 0.028 H51 #21 H31 #17 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H51 #21 H32 #18 2.482 0.053 0.191 -0.138 0.000 2.970 0.022 H51 #21 H41 #19 2.467 0.061 0.205 -0.144 0.000 2.970 0.022 H51 #21 H42 #20 2.443 0.076 0.229 -0.154 0.000 2.970 0.022 H52 #22 O1 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035 H52 #22 P2 #4 3.355 -0.059 0.086 -0.145 0.000 3.449 0.061 H52 #22 N3 #5 2.719 0.500 0.884 -0.384 0.000 3.667 0.028 H52 #22 H31 #17 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022 H52 #22 H32 #18 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H52 #22 H41 #19 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022 H52 #22 H42 #20 2.438 0.079 0.235 -0.156 0.000 2.970 0.022 H7 #23 O11 #2 2.654 0.262 0.585 -0.323 0.000 3.368 0.034 H7 #23 P2 #4 2.695 0.527 1.126 -0.600 0.000 3.449 0.061 H7 #23 C4 #6 3.382 -0.023 0.062 -0.084 0.000 3.599 0.028 H7 #23 C10 #12 3.384 -0.002 0.102 -0.103 0.000 3.793 0.025 H7 #23 C13 #15 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025 H7 #23 C14 #16 2.579 1.179 1.770 -0.592 0.000 3.793 0.025 H81 #24 N3 #5 2.859 0.250 0.529 -0.279 0.000 3.667 0.028 H81 #24 C4 #6 2.894 0.152 0.383 -0.231 0.000 3.599 0.028 H81 #24 C9 #11 2.901 0.293 0.572 -0.279 0.000 3.793 0.025 H81 #24 C10 #12 2.890 0.309 0.595 -0.286 0.000 3.793 0.025 H81 #24 H42 #20 2.180 0.441 0.759 -0.319 0.000 2.970 0.022 H81 #24 H7 #23 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022 H82 #25 N3 #5 2.717 0.506 0.892 -0.386 0.000 3.667 0.028 H82 #25 C4 #6 3.398 -0.024 0.058 -0.082 0.000 3.599 0.028 H82 #25 C9 #11 3.503 -0.016 0.067 -0.083 0.000 3.793 0.025 H82 #25 H42 #20 3.040 -0.021 0.016 -0.037 0.000 2.970 0.022 H82 #25 H7 #23 2.411 0.098 0.265 -0.167 0.000 2.970 0.022 H83 #26 N3 #5 3.434 -0.022 0.063 -0.085 0.000 3.667 0.028 H83 #26 C9 #11 2.795 0.480 0.835 -0.355 0.000 3.793 0.025 H83 #26 C10 #12 3.206 0.045 0.192 -0.147 0.000 3.793 0.025 H83 #26 C14 #16 3.814 -0.025 0.023 -0.047 0.000 3.793 0.025 H83 #26 H7 #23 2.396 0.111 0.284 -0.174 0.000 2.970 0.022 H10 #27 N3 #5 3.471 -0.024 0.055 -0.079 -11.429 3.667 0.028 H10 #27 C4 #6 3.141 0.015 0.151 -0.136 4.215 3.599 0.028 H10 #27 C7 #9 2.804 0.256 0.540 -0.283 5.413 3.599 0.028 H10 #27 C8 #10 2.809 0.249 0.529 -0.280 0.000 3.599 0.028 H10 #27 C12 #14 3.390 -0.003 0.100 -0.102 -1.629 3.793 0.025 H10 #27 C13 #15 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H10 #27 C14 #16 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025 H10 #27 H41 #19 2.871 -0.021 0.033 -0.054 0.000 2.970 0.022 H10 #27 H42 #20 2.734 -0.013 0.061 -0.074 0.000 2.970 0.022 H10 #27 H81 #24 2.277 0.249 0.490 -0.241 0.000 2.970 0.022 H10 #27 H83 #26 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H11 #28 C9 #11 3.419 -0.007 0.090 -0.097 -1.546 3.793 0.025 H11 #28 C13 #15 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H11 #28 C14 #16 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H11 #28 H10 #27 2.455 0.068 0.217 -0.149 2.237 2.970 0.022 H12 #29 C9 #11 3.903 -0.024 0.017 -0.041 -1.808 3.793 0.025 H12 #29 C10 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #29 C14 #16 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H12 #29 H11 #28 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H13 #30 C9 #11 3.420 -0.007 0.089 -0.097 -1.545 3.793 0.025 H13 #30 C10 #12 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H13 #30 C11 #13 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H13 #30 H12 #29 2.480 0.054 0.193 -0.139 2.214 2.970 0.022 H14 #31 F1 #1 2.977 -0.040 0.041 -0.081 -5.413 2.981 0.040 H14 #31 O11 #2 3.029 -0.008 0.129 -0.137 -11.323 3.368 0.034 H14 #31 P2 #4 3.222 -0.046 0.143 -0.189 23.873 3.449 0.061 H14 #31 N3 #5 3.421 -0.021 0.067 -0.087 -11.595 3.667 0.028 H14 #31 C7 #9 2.731 0.374 0.709 -0.336 5.555 3.599 0.028 H14 #31 C10 #12 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H14 #31 C11 #13 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H14 #31 C12 #14 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H14 #31 H7 #23 2.366 0.138 0.327 -0.189 0.000 2.970 0.022 H14 #31 H13 #30 2.459 0.066 0.213 -0.147 2.233 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-DIMETHYLAMINO-2,2,3,4,4-PENTAMETHYL-1LAMBDA-5--PHOSPHETAN 981051409 New Structure Name/Conformational Index: DACYIP RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S9 #1 S-P P1 #2 PTET N7 #3 NR C2 #4 CR4R C3 #5 CR4R C4 #6 CR C5 #7 CR C6 #8 CR C8 #9 CR H31 #10 HC H41 #11 HC H42 #12 HC H43 #13 HC H51 #14 HC H52 #15 HC H53 #16 HC H61 #17 HC H62 #18 HC H81 #19 HC H82 #20 HC H83 #21 HC C2G #22 CR4R C8G #23 CR H62G #24 HC C4G #25 CR C5G #26 CR H81G #27 HC H82G #28 HC H83G #29 HC H41G #30 HC H42G #31 HC H43G #32 HC H51G #33 HC H52G #34 HC H53G #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S9 #1 72 P1 #2 25 N7 #3 8 C2 #4 20 C3 #5 20 C4 #6 1 C5 #7 1 C6 #8 1 C8 #9 1 H31 #10 5 H41 #11 5 H42 #12 5 H43 #13 5 H51 #14 5 H52 #15 5 H53 #16 5 H61 #17 5 H62 #18 5 H81 #19 5 H82 #20 5 H83 #21 5 C2G #22 20 C8G #23 1 H62G #24 5 C4G #25 1 C5G #26 1 H81G #27 5 H82G #28 5 H83G #29 5 H41G #30 5 H42G #31 5 H43G #32 5 H51G #33 5 H52G #34 5 H53G #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S9 #1 0.000 P1 #2 0.000 N7 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C8 #9 0.000 H31 #10 0.000 H41 #11 0.000 H42 #12 0.000 H43 #13 0.000 H51 #14 0.000 H52 #15 0.000 H53 #16 0.000 H61 #17 0.000 H62 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 C2G #22 0.000 C8G #23 0.000 H62G #24 0.000 C4G #25 0.000 C5G #26 0.000 H81G #27 0.000 H82G #28 0.000 H83G #29 0.000 H41G #30 0.000 H42G #31 0.000 H43G #32 0.000 H51G #33 0.000 H52G #34 0.000 H53G #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S9 #1 -0.677 P1 #2 1.007 N7 #3 -0.808 C2 #4 -0.031 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C8 #9 0.270 H31 #10 0.000 H41 #11 0.000 H42 #12 0.000 H43 #13 0.000 H51 #14 0.000 H52 #15 0.000 H53 #16 0.000 H61 #17 0.000 H62 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 C2G #22 -0.031 C8G #23 0.270 H62G #24 0.000 C4G #25 0.000 C5G #26 0.000 H81G #27 0.000 H82G #28 0.000 H83G #29 0.000 H41G #30 0.000 H42G #31 0.000 H43G #32 0.000 H51G #33 0.000 H52G #34 0.000 H53G #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 7.01610 Bond Stretching 3.28041 Angle Bending 7.32866 Out-of-Plane Bending 0.00000 Stretch-Bend 0.54878 Bond Torsion Rotatable Bonds 0.59653 Ring Bonds 5.16306 Total Torsion 5.75959 Nonbonded vdW Repulsion 56.73419 vdW Attraction -39.57983 Net vdW 17.15435 Electrostatic -27.05569 RMS gradient = 2.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S9 #1 P1 #2 72 25 0 1.961 1.950 0.011 0.030 3.744 P1 #2 N7 #3 25 8 0 1.671 1.660 0.011 0.042 4.629 P1 #2 C2 #4 25 20 0 1.854 1.838 0.016 0.046 2.718 P1 #2 C2G #22 25 20 0 1.854 1.838 0.016 0.046 2.718 N7 #3 C8 #9 8 1 0 1.466 1.451 0.015 0.076 5.084 N7 #3 C8G #23 8 1 0 1.466 1.451 0.015 0.077 5.084 C2 #4 C3 #5 20 20 0 1.585 1.526 0.059 0.810 3.663 C2 #4 C4 #6 20 1 0 1.535 1.504 0.031 0.310 4.650 C2 #4 C5 #7 20 1 0 1.532 1.504 0.028 0.244 4.650 C3 #5 C6 #8 20 1 0 1.526 1.504 0.022 0.159 4.650 C3 #5 H31 #10 20 5 0 1.104 1.093 0.011 0.038 4.852 C3 #5 C2G #22 20 20 0 1.585 1.526 0.059 0.808 3.663 C4 #6 H41 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #6 H42 #12 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #6 H43 #13 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #7 H51 #14 1 5 0 1.088 1.093 -0.005 0.007 4.766 C5 #7 H52 #15 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #7 H53 #16 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #8 H61 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #8 H62 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #8 H62G #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #9 H81 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #9 H82 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #9 H83 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C2G #22 C4G #25 20 1 0 1.535 1.504 0.031 0.310 4.650 C2G #22 C5G #26 20 1 0 1.532 1.504 0.028 0.244 4.650 C8G #23 H81G #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C8G #23 H82G #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C8G #23 H83G #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C4G #25 H41G #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C4G #25 H42G #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C4G #25 H43G #32 1 5 0 1.095 1.093 0.002 0.002 4.766 C5G #26 H51G #33 1 5 0 1.088 1.093 -0.005 0.007 4.766 C5G #26 H52G #34 1 5 0 1.094 1.093 0.001 0.001 4.766 C5G #26 H53G #35 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.2804 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S9 P1 #2 N7 72 25 8 0 115.840 117.767 -1.927 0.081 0.977 S9 P1 #2 C2 72 25 20 0 116.019 111.595 4.424 0.401 0.965 S9 P1 #2 C2G 72 25 20 0 116.018 111.595 4.423 0.401 0.965 N7 P1 #2 C2 8 25 20 0 111.731 108.094 3.637 0.285 1.010 N7 P1 #2 C2G 8 25 20 0 111.730 108.094 3.636 0.285 1.010 C2 P1 #2 C2G 20 25 20 4 80.613 85.039 -4.426 0.540 1.220 P1 N7 #3 C8 25 8 1 0 116.664 117.482 -0.818 0.013 0.865 P1 N7 #3 C8G 25 8 1 0 116.665 117.482 -0.817 0.013 0.865 C8 N7 #3 C8G 1 8 1 0 108.072 107.018 1.054 0.026 1.090 P1 C2 #4 C3 25 20 20 4 85.454 84.818 0.636 0.010 1.181 P1 C2 #4 C4 25 20 1 0 116.032 116.096 -0.064 0.000 0.744 P1 C2 #4 C5 25 20 1 0 116.804 116.096 0.708 0.008 0.744 C3 C2 #4 C4 20 20 1 0 111.828 113.313 -1.485 0.025 0.502 C3 C2 #4 C5 20 20 1 0 117.071 113.313 3.758 0.151 0.502 C4 C2 #4 C5 1 20 1 0 108.374 113.131 -4.757 0.483 0.943 C2 C3 #5 C6 20 20 1 0 117.096 113.313 3.783 0.153 0.502 C2 C3 #5 H31 20 20 5 0 109.722 113.940 -4.218 0.226 0.564 C2 C3 #5 C2G 20 20 20 4 98.338 90.294 8.044 1.538 1.149 C6 C3 #5 H31 1 20 5 0 104.768 114.057 -9.289 0.840 0.417 C6 C3 #5 C2G 1 20 20 0 117.097 113.313 3.784 0.153 0.502 H31 C3 #5 C2G 5 20 20 0 109.723 113.940 -4.217 0.226 0.564 C2 C4 #6 H41 20 1 5 0 112.334 111.000 1.334 0.027 0.706 C2 C4 #6 H42 20 1 5 0 110.789 111.000 -0.211 0.001 0.706 C2 C4 #6 H43 20 1 5 0 110.613 111.000 -0.387 0.002 0.706 H41 C4 #6 H42 5 1 5 0 106.962 108.836 -1.874 0.040 0.516 H41 C4 #6 H43 5 1 5 0 107.903 108.836 -0.933 0.010 0.516 H42 C4 #6 H43 5 1 5 0 108.058 108.836 -0.778 0.007 0.516 C2 C5 #7 H51 20 1 5 0 113.217 111.000 2.217 0.075 0.706 C2 C5 #7 H52 20 1 5 0 110.904 111.000 -0.096 0.000 0.706 C2 C5 #7 H53 20 1 5 0 110.880 111.000 -0.120 0.000 0.706 H51 C5 #7 H52 5 1 5 0 107.035 108.836 -1.801 0.037 0.516 H51 C5 #7 H53 5 1 5 0 107.568 108.836 -1.268 0.018 0.516 H52 C5 #7 H53 5 1 5 0 106.942 108.836 -1.894 0.041 0.516 C3 C6 #8 H61 20 1 5 0 112.076 111.000 1.076 0.018 0.706 C3 C6 #8 H62 20 1 5 0 110.471 111.000 -0.529 0.004 0.706 C3 C6 #8 H62G 20 1 5 0 110.475 111.000 -0.525 0.004 0.706 H61 C6 #8 H62 5 1 5 0 107.951 108.836 -0.885 0.009 0.516 H61 C6 #8 H62G 5 1 5 0 107.949 108.836 -0.887 0.009 0.516 H62 C6 #8 H62G 5 1 5 0 107.770 108.836 -1.066 0.013 0.516 N7 C8 #9 H81 8 1 5 0 110.875 110.297 0.578 0.005 0.653 N7 C8 #9 H82 8 1 5 0 110.920 110.297 0.623 0.006 0.653 N7 C8 #9 H83 8 1 5 0 111.791 110.297 1.494 0.032 0.653 H81 C8 #9 H82 5 1 5 0 106.879 108.836 -1.957 0.044 0.516 H81 C8 #9 H83 5 1 5 0 108.682 108.836 -0.154 0.000 0.516 H82 C8 #9 H83 5 1 5 0 107.502 108.836 -1.334 0.020 0.516 P1 C2G #22 C3 25 20 20 4 85.454 84.818 0.636 0.010 1.181 P1 C2G #22 C4G 25 20 1 0 116.031 116.096 -0.065 0.000 0.744 P1 C2G #22 C5G 25 20 1 0 116.802 116.096 0.706 0.008 0.744 C3 C2G #22 C4G 20 20 1 0 111.828 113.313 -1.485 0.025 0.502 C3 C2G #22 C5G 20 20 1 0 117.073 113.313 3.760 0.152 0.502 C4G C2G #22 C5G 1 20 1 0 108.375 113.131 -4.756 0.483 0.943 N7 C8G #23 H81G 8 1 5 0 110.875 110.297 0.578 0.005 0.653 N7 C8G #23 H82G 8 1 5 0 110.917 110.297 0.620 0.005 0.653 N7 C8G #23 H83G 8 1 5 0 111.792 110.297 1.495 0.032 0.653 H81G C8G #23 H82G 5 1 5 0 106.879 108.836 -1.957 0.044 0.516 H81G C8G #23 H83G 5 1 5 0 108.685 108.836 -0.151 0.000 0.516 H82G C8G #23 H83G 5 1 5 0 107.501 108.836 -1.335 0.020 0.516 C2G C4G #25 H41G 20 1 5 0 112.335 111.000 1.335 0.027 0.706 C2G C4G #25 H42G 20 1 5 0 110.788 111.000 -0.212 0.001 0.706 C2G C4G #25 H43G 20 1 5 0 110.616 111.000 -0.384 0.002 0.706 H41G C4G #25 H42G 5 1 5 0 106.963 108.836 -1.873 0.040 0.516 H41G C4G #25 H43G 5 1 5 0 107.903 108.836 -0.933 0.010 0.516 H42G C4G #25 H43G 5 1 5 0 108.054 108.836 -0.782 0.007 0.516 C2G C5G #26 H51G 20 1 5 0 113.223 111.000 2.223 0.075 0.706 C2G C5G #26 H52G 20 1 5 0 110.907 111.000 -0.093 0.000 0.706 C2G C5G #26 H53G 20 1 5 0 110.878 111.000 -0.122 0.000 0.706 H51G C5G #26 H52G 5 1 5 0 107.036 108.836 -1.800 0.037 0.516 H51G C5G #26 H53G 5 1 5 0 107.565 108.836 -1.271 0.018 0.516 H52G C5G #26 H53G 5 1 5 0 106.938 108.836 -1.898 0.041 0.516 TOTAL ANGLE STRAIN ENERGY = 7.3287 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S9 P1 #2 N7 72 25 8 0 115.840 -1.927 0.011 -0.013 0.250 N7 P1 #2 S9 8 25 72 0 115.840 -1.927 0.011 -0.014 0.250 S9 P1 #2 C2 72 25 20 0 116.019 4.424 0.011 0.030 0.250 C2 P1 #2 S9 20 25 72 0 116.019 4.424 0.016 0.043 0.250 S9 P1 #2 C2G 72 25 20 0 116.018 4.423 0.011 0.030 0.250 C2G P1 #2 S9 20 25 72 0 116.018 4.423 0.016 0.043 0.250 N7 P1 #2 C2 8 25 20 0 111.731 3.637 0.011 0.031 0.300 C2 P1 #2 N7 20 25 8 0 111.731 3.637 0.016 0.043 0.300 N7 P1 #2 C2G 8 25 20 0 111.730 3.636 0.011 0.031 0.300 C2G P1 #2 N7 20 25 8 0 111.730 3.636 0.016 0.043 0.300 C2 P1 #2 C2G 20 25 20 4 80.613 -4.426 0.016 -0.052 0.300 C2G P1 #2 C2 20 25 20 4 80.613 -4.426 0.016 -0.052 0.300 P1 N7 #3 C8 25 8 1 0 116.664 -0.818 0.011 -0.012 0.500 C8 N7 #3 P1 1 8 25 0 116.664 -0.818 0.015 -0.009 0.300 P1 N7 #3 C8G 25 8 1 0 116.665 -0.817 0.011 -0.012 0.500 C8G N7 #3 P1 1 8 25 0 116.665 -0.817 0.015 -0.009 0.300 C8 N7 #3 C8G 1 8 1 0 108.072 1.054 0.015 0.012 0.312 C8G N7 #3 C8 1 8 1 0 108.072 1.054 0.015 0.012 0.312 P1 C2 #4 C3 25 20 20 4 85.454 0.636 0.016 0.012 0.500 C3 C2 #4 P1 20 20 25 4 85.454 0.636 0.059 0.028 0.300 P1 C2 #4 C4 25 20 1 0 116.032 -0.064 0.016 -0.001 0.500 C4 C2 #4 P1 1 20 25 0 116.032 -0.064 0.031 -0.002 0.300 P1 C2 #4 C5 25 20 1 0 116.804 0.708 0.016 0.014 0.500 C5 C2 #4 P1 1 20 25 0 116.804 0.708 0.028 0.015 0.300 C3 C2 #4 C4 20 20 1 0 111.828 -1.485 0.059 -0.001 0.004 C4 C2 #4 C3 1 20 20 0 111.828 -1.485 0.031 -0.021 0.179 C3 C2 #4 C5 20 20 1 0 117.071 3.758 0.059 0.002 0.004 C5 C2 #4 C3 1 20 20 0 117.071 3.758 0.028 0.047 0.179 C4 C2 #4 C5 1 20 1 0 108.374 -4.757 0.031 -0.113 0.300 C5 C2 #4 C4 1 20 1 0 108.374 -4.757 0.028 -0.100 0.300 C2 C3 #5 C6 20 20 1 0 117.096 3.783 0.059 0.002 0.004 C6 C3 #5 C2 1 20 20 0 117.096 3.783 0.022 0.038 0.179 C2 C3 #5 H31 20 20 5 0 109.722 -4.218 0.059 -0.049 0.079 H31 C3 #5 C2 5 20 20 0 109.722 -4.218 0.011 -0.011 0.101 C2 C3 #5 C2G 20 20 20 4 98.338 8.044 0.059 0.336 0.283 C2G C3 #5 C2 20 20 20 4 98.338 8.044 0.059 0.335 0.283 C6 C3 #5 H31 1 20 5 0 104.768 -9.289 0.022 -0.151 0.290 H31 C3 #5 C6 5 20 1 0 104.768 -9.289 0.011 -0.024 0.098 C6 C3 #5 C2G 1 20 20 0 117.097 3.784 0.022 0.038 0.179 C2G C3 #5 C6 20 20 1 0 117.097 3.784 0.059 0.002 0.004 H31 C3 #5 C2G 5 20 20 0 109.723 -4.217 0.011 -0.011 0.101 C2G C3 #5 H31 20 20 5 0 109.723 -4.217 0.059 -0.049 0.079 C2 C4 #6 H41 20 1 5 0 112.334 1.334 0.031 0.034 0.327 H41 C4 #6 C2 5 1 20 0 112.334 1.334 0.001 0.000 0.069 C2 C4 #6 H42 20 1 5 0 110.789 -0.211 0.031 -0.005 0.327 H42 C4 #6 C2 5 1 20 0 110.789 -0.211 0.003 0.000 0.069 C2 C4 #6 H43 20 1 5 0 110.613 -0.387 0.031 -0.010 0.327 H43 C4 #6 C2 5 1 20 0 110.613 -0.387 0.002 0.000 0.069 H41 C4 #6 H42 5 1 5 0 106.962 -1.874 0.001 0.000 0.115 H42 C4 #6 H41 5 1 5 0 106.962 -1.874 0.003 -0.001 0.115 H41 C4 #6 H43 5 1 5 0 107.903 -0.933 0.001 0.000 0.115 H43 C4 #6 H41 5 1 5 0 107.903 -0.933 0.002 -0.001 0.115 H42 C4 #6 H43 5 1 5 0 108.058 -0.778 0.003 -0.001 0.115 H43 C4 #6 H42 5 1 5 0 108.058 -0.778 0.002 0.000 0.115 C2 C5 #7 H51 20 1 5 0 113.217 2.217 0.028 0.051 0.327 H51 C5 #7 C2 5 1 20 0 113.217 2.217 -0.005 -0.002 0.069 C2 C5 #7 H52 20 1 5 0 110.904 -0.096 0.028 -0.002 0.327 H52 C5 #7 C2 5 1 20 0 110.904 -0.096 0.001 0.000 0.069 C2 C5 #7 H53 20 1 5 0 110.880 -0.120 0.028 -0.003 0.327 H53 C5 #7 C2 5 1 20 0 110.880 -0.120 0.003 0.000 0.069 H51 C5 #7 H52 5 1 5 0 107.035 -1.801 -0.005 0.002 0.115 H52 C5 #7 H51 5 1 5 0 107.035 -1.801 0.001 -0.001 0.115 H51 C5 #7 H53 5 1 5 0 107.568 -1.268 -0.005 0.002 0.115 H53 C5 #7 H51 5 1 5 0 107.568 -1.268 0.003 -0.001 0.115 H52 C5 #7 H53 5 1 5 0 106.942 -1.894 0.001 -0.001 0.115 H53 C5 #7 H52 5 1 5 0 106.942 -1.894 0.003 -0.001 0.115 C3 C6 #8 H61 20 1 5 0 112.076 1.076 0.022 0.020 0.327 H61 C6 #8 C3 5 1 20 0 112.076 1.076 0.001 0.000 0.069 C3 C6 #8 H62 20 1 5 0 110.471 -0.529 0.022 -0.010 0.327 H62 C6 #8 C3 5 1 20 0 110.471 -0.529 0.002 0.000 0.069 C3 C6 #8 H62G 20 1 5 0 110.475 -0.525 0.022 -0.010 0.327 H62G C6 #8 C3 5 1 20 0 110.475 -0.525 0.002 0.000 0.069 H61 C6 #8 H62 5 1 5 0 107.951 -0.885 0.001 0.000 0.115 H62 C6 #8 H61 5 1 5 0 107.951 -0.885 0.002 0.000 0.115 H61 C6 #8 H62G 5 1 5 0 107.949 -0.887 0.001 0.000 0.115 H62G C6 #8 H61 5 1 5 0 107.949 -0.887 0.002 0.000 0.115 H62 C6 #8 H62G 5 1 5 0 107.770 -1.066 0.002 -0.001 0.115 H62G C6 #8 H62 5 1 5 0 107.770 -1.066 0.002 -0.001 0.115 N7 C8 #9 H81 8 1 5 0 110.875 0.578 0.015 0.008 0.358 H81 C8 #9 N7 5 1 8 0 110.875 0.578 0.002 0.000 0.027 N7 C8 #9 H82 8 1 5 0 110.920 0.623 0.015 0.008 0.358 H82 C8 #9 N7 5 1 8 0 110.920 0.623 0.000 0.000 0.027 N7 C8 #9 H83 8 1 5 0 111.791 1.494 0.015 0.020 0.358 H83 C8 #9 N7 5 1 8 0 111.791 1.494 0.002 0.000 0.027 H81 C8 #9 H82 5 1 5 0 106.879 -1.957 0.002 -0.001 0.115 H82 C8 #9 H81 5 1 5 0 106.879 -1.957 0.000 0.000 0.115 H81 C8 #9 H83 5 1 5 0 108.682 -0.154 0.002 0.000 0.115 H83 C8 #9 H81 5 1 5 0 108.682 -0.154 0.002 0.000 0.115 H82 C8 #9 H83 5 1 5 0 107.502 -1.334 0.000 0.000 0.115 H83 C8 #9 H82 5 1 5 0 107.502 -1.334 0.002 -0.001 0.115 P1 C2G #22 C3 25 20 20 4 85.454 0.636 0.016 0.012 0.500 C3 C2G #22 P1 20 20 25 4 85.454 0.636 0.059 0.028 0.300 P1 C2G #22 C4G 25 20 1 0 116.031 -0.065 0.016 -0.001 0.500 C4G C2G #22 P1 1 20 25 0 116.031 -0.065 0.031 -0.002 0.300 P1 C2G #22 C5G 25 20 1 0 116.802 0.706 0.016 0.014 0.500 C5G C2G #22 P1 1 20 25 0 116.802 0.706 0.028 0.015 0.300 C3 C2G #22 C4G 20 20 1 0 111.828 -1.485 0.059 -0.001 0.004 C4G C2G #22 C3 1 20 20 0 111.828 -1.485 0.031 -0.021 0.179 C3 C2G #22 C5G 20 20 1 0 117.073 3.760 0.059 0.002 0.004 C5G C2G #22 C3 1 20 20 0 117.073 3.760 0.028 0.047 0.179 C4G C2G #22 C5G 1 20 1 0 108.375 -4.756 0.031 -0.113 0.300 C5G C2G #22 C4G 1 20 1 0 108.375 -4.756 0.028 -0.099 0.300 N7 C8G #23 H81G 8 1 5 0 110.875 0.578 0.015 0.008 0.358 H81G C8G #23 N7 5 1 8 0 110.875 0.578 0.002 0.000 0.027 N7 C8G #23 H82G 8 1 5 0 110.917 0.620 0.015 0.008 0.358 H82G C8G #23 N7 5 1 8 0 110.917 0.620 0.000 0.000 0.027 N7 C8G #23 H83G 8 1 5 0 111.792 1.495 0.015 0.020 0.358 H83G C8G #23 N7 5 1 8 0 111.792 1.495 0.002 0.000 0.027 H81G C8G #23 H82G 5 1 5 0 106.879 -1.957 0.002 -0.001 0.115 H82G C8G #23 H81G 5 1 5 0 106.879 -1.957 0.000 0.000 0.115 H81G C8G #23 H83G 5 1 5 0 108.685 -0.151 0.002 0.000 0.115 H83G C8G #23 H81G 5 1 5 0 108.685 -0.151 0.002 0.000 0.115 H82G C8G #23 H83G 5 1 5 0 107.501 -1.335 0.000 0.000 0.115 H83G C8G #23 H82G 5 1 5 0 107.501 -1.335 0.002 -0.001 0.115 C2G C4G #25 H41G 20 1 5 0 112.335 1.335 0.031 0.034 0.327 H41G C4G #25 C2G 5 1 20 0 112.335 1.335 0.001 0.000 0.069 C2G C4G #25 H42G 20 1 5 0 110.788 -0.212 0.031 -0.005 0.327 H42G C4G #25 C2G 5 1 20 0 110.788 -0.212 0.003 0.000 0.069 C2G C4G #25 H43G 20 1 5 0 110.616 -0.384 0.031 -0.010 0.327 H43G C4G #25 C2G 5 1 20 0 110.616 -0.384 0.002 0.000 0.069 H41G C4G #25 H42G 5 1 5 0 106.963 -1.873 0.001 0.000 0.115 H42G C4G #25 H41G 5 1 5 0 106.963 -1.873 0.003 -0.001 0.115 H41G C4G #25 H43G 5 1 5 0 107.903 -0.933 0.001 0.000 0.115 H43G C4G #25 H41G 5 1 5 0 107.903 -0.933 0.002 -0.001 0.115 H42G C4G #25 H43G 5 1 5 0 108.054 -0.782 0.003 -0.001 0.115 H43G C4G #25 H42G 5 1 5 0 108.054 -0.782 0.002 0.000 0.115 C2G C5G #26 H51G 20 1 5 0 113.223 2.223 0.028 0.051 0.327 H51G C5G #26 C2G 5 1 20 0 113.223 2.223 -0.005 -0.002 0.069 C2G C5G #26 H52G 20 1 5 0 110.907 -0.093 0.028 -0.002 0.327 H52G C5G #26 C2G 5 1 20 0 110.907 -0.093 0.001 0.000 0.069 C2G C5G #26 H53G 20 1 5 0 110.878 -0.122 0.028 -0.003 0.327 H53G C5G #26 C2G 5 1 20 0 110.878 -0.122 0.003 0.000 0.069 H51G C5G #26 H52G 5 1 5 0 107.036 -1.800 -0.005 0.002 0.115 H52G C5G #26 H51G 5 1 5 0 107.036 -1.800 0.001 -0.001 0.115 H51G C5G #26 H53G 5 1 5 0 107.565 -1.271 -0.005 0.002 0.115 H53G C5G #26 H51G 5 1 5 0 107.565 -1.271 0.003 -0.001 0.115 H52G C5G #26 H53G 5 1 5 0 106.938 -1.898 0.001 -0.001 0.115 H53G C5G #26 H52G 5 1 5 0 106.938 -1.898 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5488 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N7 C8 C8G #23 25 8 1 1 43.331 0.000 0.000 P1 N7 C8G C8 #9 25 8 1 1 -43.331 0.000 0.000 C8 N7 C8G P1 #2 1 8 1 25 40.170 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S9 P1 #2 N7 #3 C8 72 25 8 1 0 64.920 0.005 0.000 0.000 0.316 S9 P1 #2 N7 #3 C8G 72 25 8 1 0 -64.917 0.005 0.000 0.000 0.316 S9 P1 #2 C2 #4 C3 72 25 20 20 0 92.566 0.142 0.000 0.000 0.251 S9 P1 #2 C2 #4 C4 72 25 20 1 0 -19.537 0.191 0.000 0.000 0.251 S9 P1 #2 C2 #4 C5 72 25 20 1 0 -149.314 0.130 0.000 0.000 0.251 S9 P1 #2 C2G #22 C3 72 25 20 20 0 -92.566 0.142 0.000 0.000 0.251 S9 P1 #2 C2G #22 C4G 72 25 20 1 0 19.537 0.191 0.000 0.000 0.251 S9 P1 #2 C2G #22 C5G 72 25 20 1 0 149.312 0.130 0.000 0.000 0.251 P1 N7 #3 C8 #9 H81 25 8 1 5 0 166.225 0.045 0.000 -0.300 0.500 P1 N7 #3 C8 #9 H82 25 8 1 5 0 47.641 -0.113 0.000 -0.300 0.500 P1 N7 #3 C8 #9 H83 25 8 1 5 0 -72.331 -0.222 0.000 -0.300 0.500 P1 N7 #3 C8G #23 H81G 25 8 1 5 0 -166.225 0.045 0.000 -0.300 0.500 P1 N7 #3 C8G #23 H82G 25 8 1 5 0 -47.643 -0.113 0.000 -0.300 0.500 P1 N7 #3 C8G #23 H83G 25 8 1 5 0 72.326 -0.222 0.000 -0.300 0.500 P1 C2 #4 C3 #5 C6 25 20 20 1 0 152.087 0.089 0.000 0.000 0.200 P1 C2 #4 C3 #5 H31 25 20 20 5 0 -88.731 0.093 0.000 0.000 0.200 P1 C2 #4 C3 #5 C2G 25 20 20 20 4 25.780 0.000 0.000 0.000 0.000 P1 C2 #4 C4 #6 H41 25 20 1 5 0 52.048 0.015 0.000 0.000 0.350 P1 C2 #4 C4 #6 H42 25 20 1 5 0 171.607 0.017 0.000 0.000 0.350 P1 C2 #4 C4 #6 H43 25 20 1 5 0 -68.589 0.017 0.000 0.000 0.350 P1 C2 #4 C5 #7 H51 25 20 1 5 0 -42.476 0.069 0.000 0.000 0.350 P1 C2 #4 C5 #7 H52 25 20 1 5 0 77.861 0.071 0.000 0.000 0.350 P1 C2 #4 C5 #7 H53 25 20 1 5 0 -163.483 0.061 0.000 0.000 0.350 P1 C2G #22 C3 #5 C2 25 20 20 20 4 -25.779 0.000 0.000 0.000 0.000 P1 C2G #22 C3 #5 C6 25 20 20 1 0 -152.085 0.089 0.000 0.000 0.200 P1 C2G #22 C3 #5 H31 25 20 20 5 0 88.732 0.093 0.000 0.000 0.200 P1 C2G #22 C4G #25 H41G 25 20 1 5 0 -52.048 0.015 0.000 0.000 0.350 P1 C2G #22 C4G #25 H42G 25 20 1 5 0 -171.609 0.017 0.000 0.000 0.350 P1 C2G #22 C4G #25 H43G 25 20 1 5 0 68.591 0.017 0.000 0.000 0.350 P1 C2G #22 C5G #26 H51G 25 20 1 5 0 42.480 0.069 0.000 0.000 0.350 P1 C2G #22 C5G #26 H52G 25 20 1 5 0 -77.863 0.071 0.000 0.000 0.350 P1 C2G #22 C5G #26 H53G 25 20 1 5 0 163.486 0.061 0.000 0.000 0.350 N7 P1 #2 C2 #4 C3 8 25 20 20 0 -131.653 0.228 0.000 0.000 0.251 N7 P1 #2 C2 #4 C4 8 25 20 1 0 116.244 0.249 0.000 0.000 0.251 N7 P1 #2 C2 #4 C5 8 25 20 1 0 -13.533 0.221 0.000 0.000 0.251 N7 P1 #2 C2G #22 C3 8 25 20 20 0 131.655 0.228 0.000 0.000 0.251 N7 P1 #2 C2G #22 C4G 8 25 20 1 0 -116.242 0.249 0.000 0.000 0.251 N7 P1 #2 C2G #22 C5G 8 25 20 1 0 13.533 0.221 0.000 0.000 0.251 C2 P1 #2 N7 #3 C8 20 25 8 1 0 -70.945 0.025 0.000 0.000 0.316 C2 P1 #2 N7 #3 C8G 20 25 8 1 0 159.218 0.085 0.000 0.000 0.316 C2 P1 #2 C2G #22 C3 20 25 20 20 4 21.894 0.177 0.000 0.000 0.251 C2 P1 #2 C2G #22 C4G 20 25 20 1 0 133.997 0.219 0.000 0.000 0.251 C2 P1 #2 C2G #22 C5G 20 25 20 1 0 -96.228 0.166 0.000 0.000 0.251 C2 C3 #5 C6 #8 H61 20 20 1 5 0 -58.205 0.001 0.000 0.000 0.361 C2 C3 #5 C6 #8 H62 20 20 1 5 0 -178.629 0.000 0.000 0.000 0.361 C2 C3 #5 C6 #8 H62G 20 20 1 5 0 62.220 0.001 0.000 0.000 0.361 C2 C3 #5 C2G #22 C4G 20 20 20 1 0 -142.036 0.067 -0.063 -0.064 0.140 C2 C3 #5 C2G #22 C5G 20 20 20 1 0 92.084 -0.017 -0.063 -0.064 0.140 C3 C2 #4 P1 #2 C2G 20 20 25 20 4 -21.893 0.177 0.000 0.000 0.251 C3 C2 #4 C4 #6 H41 20 20 1 5 0 -43.726 0.062 0.000 0.000 0.361 C3 C2 #4 C4 #6 H42 20 20 1 5 0 75.833 0.059 0.000 0.000 0.361 C3 C2 #4 C4 #6 H43 20 20 1 5 0 -164.363 0.057 0.000 0.000 0.361 C3 C2 #4 C5 #7 H51 20 20 1 5 0 56.644 0.003 0.000 0.000 0.361 C3 C2 #4 C5 #7 H52 20 20 1 5 0 176.980 0.002 0.000 0.000 0.361 C3 C2 #4 C5 #7 H53 20 20 1 5 0 -64.364 0.005 0.000 0.000 0.361 C3 C2G #22 C4G #25 H41G 20 20 1 5 0 43.725 0.062 0.000 0.000 0.361 C3 C2G #22 C4G #25 H42G 20 20 1 5 0 -75.835 0.059 0.000 0.000 0.361 C3 C2G #22 C4G #25 H43G 20 20 1 5 0 164.365 0.057 0.000 0.000 0.361 C3 C2G #22 C5G #26 H51G 20 20 1 5 0 -56.639 0.003 0.000 0.000 0.361 C3 C2G #22 C5G #26 H52G 20 20 1 5 0 -176.982 0.002 0.000 0.000 0.361 C3 C2G #22 C5G #26 H53G 20 20 1 5 0 64.366 0.005 0.000 0.000 0.361 C4 C2 #4 P1 #2 C2G 1 20 25 20 0 -133.996 0.219 0.000 0.000 0.251 C4 C2 #4 C3 #5 C6 1 20 20 1 0 -91.655 0.109 0.000 0.000 0.200 C4 C2 #4 C3 #5 H31 1 20 20 5 0 27.527 0.276 0.067 0.081 0.347 C4 C2 #4 C3 #5 C2G 1 20 20 20 0 142.039 0.067 -0.063 -0.064 0.140 C4 C2 #4 C5 #7 H51 1 20 1 5 0 -175.785 0.004 0.000 0.000 0.350 C4 C2 #4 C5 #7 H52 1 20 1 5 0 -55.449 0.005 0.000 0.000 0.350 C4 C2 #4 C5 #7 H53 1 20 1 5 0 63.208 0.002 0.000 0.000 0.350 C5 C2 #4 P1 #2 C2G 1 20 25 20 0 96.227 0.166 0.000 0.000 0.251 C5 C2 #4 C3 #5 C6 1 20 20 1 0 34.222 0.078 0.000 0.000 0.200 C5 C2 #4 C3 #5 H31 1 20 20 5 0 153.404 0.163 0.067 0.081 0.347 C5 C2 #4 C3 #5 C2G 1 20 20 20 0 -92.085 -0.017 -0.063 -0.064 0.140 C5 C2 #4 C4 #6 H41 1 20 1 5 0 -174.238 0.008 0.000 0.000 0.350 C5 C2 #4 C4 #6 H42 1 20 1 5 0 -54.679 0.007 0.000 0.000 0.350 C5 C2 #4 C4 #6 H43 1 20 1 5 0 65.125 0.006 0.000 0.000 0.350 C6 C3 #5 C2G #22 C4G 1 20 20 1 0 91.658 0.109 0.000 0.000 0.200 C6 C3 #5 C2G #22 C5G 1 20 20 1 0 -34.222 0.078 0.000 0.000 0.200 C8 N7 #3 P1 #2 C2G 1 8 25 20 0 -159.217 0.085 0.000 0.000 0.316 C8 N7 #3 C8G #23 H81G 1 8 1 5 0 59.980 0.006 0.393 -0.385 0.562 C8 N7 #3 C8G #23 H82G 1 8 1 5 0 178.562 0.001 0.393 -0.385 0.562 C8 N7 #3 C8G #23 H83G 1 8 1 5 0 -61.469 -0.006 0.393 -0.385 0.562 H31 C3 #5 C6 #8 H61 5 20 1 5 0 180.000 0.000 0.000 0.000 0.344 H31 C3 #5 C6 #8 H62 5 20 1 5 0 59.576 0.000 0.000 0.000 0.344 H31 C3 #5 C6 #8 H62G 5 20 1 5 0 -59.575 0.000 0.000 0.000 0.344 H31 C3 #5 C2G #22 C4G 5 20 20 1 0 -27.525 0.276 0.067 0.081 0.347 H31 C3 #5 C2G #22 C5G 5 20 20 1 0 -153.405 0.163 0.067 0.081 0.347 H61 C6 #8 C3 #5 C2G 5 1 20 20 0 58.203 0.001 0.000 0.000 0.361 H62 C6 #8 C3 #5 C2G 5 1 20 20 0 -62.221 0.001 0.000 0.000 0.361 H81 C8 #9 N7 #3 C8G 5 1 8 1 0 -59.980 0.006 0.393 -0.385 0.562 H82 C8 #9 N7 #3 C8G 5 1 8 1 0 -178.564 0.001 0.393 -0.385 0.562 H83 C8 #9 N7 #3 C8G 5 1 8 1 0 61.464 -0.006 0.393 -0.385 0.562 C2G P1 #2 N7 #3 C8G 20 25 8 1 0 70.946 0.025 0.000 0.000 0.316 C2G C3 #5 C6 #8 H62G 20 20 1 5 0 178.628 0.000 0.000 0.000 0.361 C4G C2G #22 C5G #26 H51G 1 20 1 5 0 175.786 0.004 0.000 0.000 0.350 C4G C2G #22 C5G #26 H52G 1 20 1 5 0 55.443 0.005 0.000 0.000 0.350 C4G C2G #22 C5G #26 H53G 1 20 1 5 0 -63.208 0.002 0.000 0.000 0.350 C5G C2G #22 C4G #25 H41G 1 20 1 5 0 174.242 0.008 0.000 0.000 0.350 C5G C2G #22 C4G #25 H42G 1 20 1 5 0 54.681 0.007 0.000 0.000 0.350 C5G C2G #22 C4G #25 H43G 1 20 1 5 0 -65.119 0.006 0.000 0.000 0.350 TOTAL TORSION STRAIN ENERGY = 5.7596 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -9.305 17.154 56.734 -39.580 -27.056 0.597 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 S9 #1 3.542 0.604 1.549 -0.945 0.000 4.393 0.117 C3 #5 N7 #3 3.698 -0.049 0.178 -0.227 0.000 3.984 0.070 C4 #6 S9 #1 3.450 0.942 2.062 -1.121 0.000 4.393 0.117 C4 #6 N7 #3 4.013 -0.070 0.064 -0.133 0.000 3.984 0.070 C5 #7 S9 #1 4.551 -0.111 0.074 -0.186 0.000 4.393 0.117 C5 #7 N7 #3 3.187 0.415 1.010 -0.594 0.000 3.984 0.070 C6 #8 S9 #1 5.064 -0.074 0.018 -0.092 0.000 4.393 0.117 C6 #8 P1 #2 3.775 -0.130 0.164 -0.294 0.000 3.842 0.131 C6 #8 C4 #6 3.481 0.010 0.313 -0.303 0.000 3.938 0.068 C6 #8 C5 #7 3.083 0.573 1.237 -0.663 0.000 3.938 0.068 C8 #9 S9 #1 3.606 0.427 1.270 -0.842 -12.456 4.393 0.117 C8 #9 C2 #4 3.507 -0.002 0.286 -0.288 -0.586 3.938 0.068 C8 #9 C4 #6 4.190 -0.060 0.030 -0.090 0.000 3.938 0.068 C8 #9 C5 #7 3.531 -0.012 0.263 -0.276 0.000 3.938 0.068 H31 #10 S9 #1 3.326 0.245 0.576 -0.331 0.000 4.182 0.037 H31 #10 P1 #2 2.772 0.331 0.832 -0.500 0.000 3.449 0.061 H31 #10 C4 #6 2.622 0.629 1.064 -0.435 0.000 3.599 0.028 H31 #10 C5 #7 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028 H41 #11 S9 #1 3.040 0.861 1.449 -0.588 0.000 4.182 0.037 H41 #11 P1 #2 3.061 0.003 0.267 -0.264 0.000 3.449 0.061 H41 #11 C3 #5 2.737 0.363 0.694 -0.331 0.000 3.599 0.028 H41 #11 C5 #7 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H41 #11 C6 #8 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H41 #11 H31 #10 2.327 0.181 0.391 -0.210 0.000 2.970 0.022 H42 #12 S9 #1 4.506 -0.032 0.014 -0.046 0.000 4.182 0.037 H42 #12 P1 #2 3.833 -0.045 0.015 -0.061 0.000 3.449 0.061 H42 #12 C3 #5 2.965 0.095 0.293 -0.198 0.000 3.599 0.028 H42 #12 C5 #7 2.690 0.458 0.827 -0.370 0.000 3.599 0.028 H42 #12 C6 #8 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028 H42 #12 H31 #10 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022 H43 #13 S9 #1 3.579 0.047 0.253 -0.206 0.000 4.182 0.037 H43 #13 P1 #2 3.171 -0.036 0.174 -0.210 0.000 3.449 0.061 H43 #13 N7 #3 3.963 -0.023 0.010 -0.033 0.000 3.667 0.028 H43 #13 C3 #5 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028 H43 #13 C5 #7 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H43 #13 C8 #9 3.749 -0.026 0.017 -0.043 0.000 3.599 0.028 H51 #14 P1 #2 3.020 0.025 0.313 -0.288 0.000 3.449 0.061 H51 #14 N7 #3 2.948 0.152 0.381 -0.229 0.000 3.667 0.028 H51 #14 C3 #5 2.938 0.115 0.325 -0.210 0.000 3.599 0.028 H51 #14 C4 #6 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H51 #14 C6 #8 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028 H51 #14 C8 #9 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028 H52 #15 P1 #2 3.268 -0.053 0.120 -0.172 0.000 3.449 0.061 H52 #15 N7 #3 3.225 0.008 0.136 -0.128 0.000 3.667 0.028 H52 #15 C3 #5 3.592 -0.028 0.029 -0.057 0.000 3.599 0.028 H52 #15 C4 #6 2.696 0.444 0.808 -0.364 0.000 3.599 0.028 H52 #15 C8 #9 3.089 0.032 0.183 -0.152 0.000 3.599 0.028 H52 #15 H42 #12 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022 H52 #15 H43 #13 2.529 0.032 0.154 -0.123 0.000 2.970 0.022 H53 #16 P1 #2 3.826 -0.046 0.016 -0.061 0.000 3.449 0.061 H53 #16 C3 #5 2.963 0.097 0.296 -0.199 0.000 3.599 0.028 H53 #16 C4 #6 2.760 0.323 0.637 -0.314 0.000 3.599 0.028 H53 #16 C6 #8 2.875 0.171 0.411 -0.241 0.000 3.599 0.028 H53 #16 H42 #12 2.506 0.041 0.172 -0.130 0.000 2.970 0.022 H61 #17 C2 #4 2.930 0.122 0.335 -0.214 0.000 3.599 0.028 H61 #17 C5 #7 2.819 0.236 0.510 -0.274 0.000 3.599 0.028 H61 #17 H31 #10 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022 H61 #17 H51 #14 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022 H61 #17 H53 #16 2.536 0.029 0.150 -0.121 0.000 2.970 0.022 H62 #18 C2 #4 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028 H62 #18 H31 #10 2.425 0.088 0.249 -0.161 0.000 2.970 0.022 H81 #19 P1 #2 3.611 -0.056 0.033 -0.090 0.000 3.449 0.061 H82 #20 S9 #1 3.815 -0.018 0.118 -0.136 0.000 4.182 0.037 H82 #20 P1 #2 2.830 0.224 0.662 -0.438 0.000 3.449 0.061 H82 #20 C2 #4 3.061 0.043 0.204 -0.161 0.000 3.599 0.028 H82 #20 C4 #6 3.498 -0.027 0.040 -0.068 0.000 3.599 0.028 H82 #20 C5 #7 2.922 0.128 0.345 -0.217 0.000 3.599 0.028 H82 #20 H43 #13 2.916 -0.021 0.027 -0.049 0.000 2.970 0.022 H82 #20 H52 #15 2.254 0.286 0.544 -0.257 0.000 2.970 0.022 H83 #21 S9 #1 3.328 0.243 0.572 -0.329 0.000 4.182 0.037 H83 #21 P1 #2 3.036 0.016 0.294 -0.278 0.000 3.449 0.061 C2G #22 C4 #6 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068 C2G #22 C5 #7 3.284 0.176 0.618 -0.442 0.000 3.938 0.068 C2G #22 C8 #9 4.242 -0.057 0.026 -0.083 -0.486 3.938 0.068 C2G #22 H41 #11 3.815 -0.025 0.013 -0.038 0.000 3.599 0.028 C2G #22 H51 #14 3.109 0.025 0.170 -0.145 0.000 3.599 0.028 C2G #22 H61 #17 2.929 0.122 0.335 -0.214 0.000 3.599 0.028 C2G #22 H62 #18 2.935 0.117 0.328 -0.211 0.000 3.599 0.028 C8G #23 S9 #1 3.606 0.427 1.269 -0.842 -12.456 4.393 0.117 C8G #23 C2 #4 4.242 -0.057 0.026 -0.083 -0.486 3.938 0.068 C8G #23 H81 #19 2.627 0.615 1.045 -0.430 0.000 3.599 0.028 C8G #23 H82 #20 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 C8G #23 H83 #21 2.653 0.546 0.950 -0.404 0.000 3.599 0.028 C8G #23 C2G #22 3.507 -0.002 0.286 -0.288 -0.586 3.938 0.068 H62G #24 C2 #4 2.935 0.117 0.328 -0.211 0.000 3.599 0.028 H62G #24 C4 #6 3.296 -0.015 0.085 -0.100 0.000 3.599 0.028 H62G #24 C5 #7 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028 H62G #24 H31 #10 2.425 0.088 0.249 -0.161 0.000 2.970 0.022 H62G #24 H42 #12 2.875 -0.021 0.033 -0.053 0.000 2.970 0.022 H62G #24 H53 #16 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022 H62G #24 C2G #22 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028 C4G #25 S9 #1 3.450 0.942 2.062 -1.121 0.000 4.393 0.117 C4G #25 N7 #3 4.013 -0.070 0.064 -0.133 0.000 3.984 0.070 C4G #25 C2 #4 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068 C4G #25 C6 #8 3.481 0.010 0.313 -0.303 0.000 3.938 0.068 C4G #25 H31 #10 2.622 0.629 1.064 -0.435 0.000 3.599 0.028 C4G #25 H62 #18 3.296 -0.015 0.085 -0.100 0.000 3.599 0.028 C4G #25 C8G #23 4.190 -0.060 0.030 -0.090 0.000 3.938 0.068 C5G #26 S9 #1 4.550 -0.111 0.074 -0.186 0.000 4.393 0.117 C5G #26 N7 #3 3.187 0.416 1.010 -0.594 0.000 3.984 0.070 C5G #26 C2 #4 3.284 0.176 0.618 -0.442 0.000 3.938 0.068 C5G #26 C5 #7 3.518 -0.007 0.276 -0.283 0.000 3.938 0.068 C5G #26 C6 #8 3.083 0.573 1.237 -0.663 0.000 3.938 0.068 C5G #26 H31 #10 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028 C5G #26 H51 #14 2.874 0.172 0.414 -0.242 0.000 3.599 0.028 C5G #26 H61 #17 2.819 0.236 0.510 -0.274 0.000 3.599 0.028 C5G #26 H62 #18 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028 C5G #26 C8G #23 3.531 -0.012 0.263 -0.276 0.000 3.938 0.068 H81G #27 P1 #2 3.611 -0.056 0.033 -0.090 0.000 3.449 0.061 H81G #27 C8 #9 2.627 0.615 1.045 -0.430 0.000 3.599 0.028 H81G #27 H81 #19 2.403 0.105 0.275 -0.171 0.000 2.970 0.022 H81G #27 H83 #21 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022 H82G #28 S9 #1 3.815 -0.018 0.118 -0.136 0.000 4.182 0.037 H82G #28 P1 #2 2.830 0.224 0.662 -0.438 0.000 3.449 0.061 H82G #28 C8 #9 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H82G #28 C2G #22 3.061 0.043 0.204 -0.161 0.000 3.599 0.028 H82G #28 C4G #25 3.498 -0.027 0.040 -0.068 0.000 3.599 0.028 H82G #28 C5G #26 2.922 0.128 0.345 -0.217 0.000 3.599 0.028 H83G #29 S9 #1 3.328 0.243 0.572 -0.329 0.000 4.182 0.037 H83G #29 P1 #2 3.036 0.016 0.294 -0.278 0.000 3.449 0.061 H83G #29 C8 #9 2.653 0.546 0.950 -0.404 0.000 3.599 0.028 H83G #29 H81 #19 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022 H83G #29 H83 #21 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H41G #30 S9 #1 3.040 0.861 1.449 -0.588 0.000 4.182 0.037 H41G #30 P1 #2 3.061 0.003 0.267 -0.264 0.000 3.449 0.061 H41G #30 C2 #4 3.815 -0.025 0.013 -0.038 0.000 3.599 0.028 H41G #30 C3 #5 2.737 0.363 0.694 -0.331 0.000 3.599 0.028 H41G #30 C6 #8 3.762 -0.026 0.016 -0.042 0.000 3.599 0.028 H41G #30 H31 #10 2.327 0.181 0.391 -0.210 0.000 2.970 0.022 H41G #30 C5G #26 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H42G #31 S9 #1 4.506 -0.032 0.014 -0.046 0.000 4.182 0.037 H42G #31 P1 #2 3.833 -0.045 0.015 -0.061 0.000 3.449 0.061 H42G #31 C3 #5 2.965 0.095 0.293 -0.198 0.000 3.599 0.028 H42G #31 C6 #8 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028 H42G #31 H31 #10 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022 H42G #31 H62 #18 2.875 -0.021 0.033 -0.053 0.000 2.970 0.022 H42G #31 C5G #26 2.690 0.458 0.827 -0.370 0.000 3.599 0.028 H43G #32 S9 #1 3.579 0.047 0.253 -0.206 0.000 4.182 0.037 H43G #32 P1 #2 3.171 -0.036 0.174 -0.210 0.000 3.449 0.061 H43G #32 N7 #3 3.963 -0.023 0.010 -0.033 0.000 3.667 0.028 H43G #32 C3 #5 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028 H43G #32 C8G #23 3.749 -0.026 0.017 -0.043 0.000 3.599 0.028 H43G #32 C5G #26 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H43G #32 H82G #28 2.916 -0.021 0.027 -0.049 0.000 2.970 0.022 H51G #33 P1 #2 3.020 0.025 0.313 -0.288 0.000 3.449 0.061 H51G #33 N7 #3 2.948 0.152 0.381 -0.229 0.000 3.667 0.028 H51G #33 C2 #4 3.109 0.024 0.170 -0.145 0.000 3.599 0.028 H51G #33 C3 #5 2.938 0.115 0.325 -0.210 0.000 3.599 0.028 H51G #33 C5 #7 2.874 0.172 0.414 -0.242 0.000 3.599 0.028 H51G #33 C6 #8 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028 H51G #33 H51 #14 2.011 1.080 1.614 -0.534 0.000 2.970 0.022 H51G #33 H61 #17 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022 H51G #33 C8G #23 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028 H51G #33 C4G #25 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H52G #34 P1 #2 3.268 -0.053 0.120 -0.172 0.000 3.449 0.061 H52G #34 N7 #3 3.225 0.008 0.136 -0.128 0.000 3.667 0.028 H52G #34 C3 #5 3.592 -0.028 0.029 -0.057 0.000 3.599 0.028 H52G #34 C8G #23 3.089 0.031 0.183 -0.152 0.000 3.599 0.028 H52G #34 C4G #25 2.696 0.444 0.808 -0.364 0.000 3.599 0.028 H52G #34 H82G #28 2.254 0.286 0.544 -0.257 0.000 2.970 0.022 H52G #34 H42G #31 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022 H52G #34 H43G #32 2.529 0.032 0.154 -0.123 0.000 2.970 0.022 H53G #35 P1 #2 3.826 -0.046 0.016 -0.061 0.000 3.449 0.061 H53G #35 C3 #5 2.963 0.097 0.296 -0.199 0.000 3.599 0.028 H53G #35 C6 #8 2.876 0.171 0.411 -0.241 0.000 3.599 0.028 H53G #35 H61 #17 2.536 0.029 0.150 -0.121 0.000 2.970 0.022 H53G #35 H62 #18 2.796 -0.018 0.046 -0.064 0.000 2.970 0.022 H53G #35 C4G #25 2.760 0.323 0.637 -0.314 0.000 3.599 0.028 H53G #35 H42G #31 2.506 0.041 0.172 -0.130 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (+)-7-METHYL-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZINE-1,8-DIYL SU 981051409 New Structure Name/Conformational Index: DADDAN RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 5 SUBRING 3 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O10 #1 OC=O O11 #2 O=CO O14 #3 O=CO O15 #4 OC=O N4 #5 NR C1 #6 C=C C2 #7 C=C C3 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C11 #14 COO C12 #15 CR C13 #16 CR C14 #17 COO H2 #18 HC H7 #19 HC H8 #20 HC H31 #21 HC H32 #22 HC H51 #23 HC H52 #24 HC H61 #25 HC H62 #26 HC H91 #27 HC H92 #28 HC H121 #29 HC H122 #30 HC H131 #31 HC H132 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O10 #1 6 O11 #2 7 O14 #3 7 O15 #4 6 N4 #5 8 C1 #6 2 C2 #7 2 C3 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C11 #14 3 C12 #15 1 C13 #16 1 C14 #17 3 H2 #18 5 H7 #19 5 H8 #20 5 H31 #21 5 H32 #22 5 H51 #23 5 H52 #24 5 H61 #25 5 H62 #26 5 H91 #27 5 H92 #28 5 H121 #29 5 H122 #30 5 H131 #31 5 H132 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O10 #1 0.000 O11 #2 0.000 O14 #3 0.000 O15 #4 0.000 N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000 C14 #17 0.000 H2 #18 0.000 H7 #19 0.000 H8 #20 0.000 H31 #21 0.000 H32 #22 0.000 H51 #23 0.000 H52 #24 0.000 H61 #25 0.000 H62 #26 0.000 H91 #27 0.000 H92 #28 0.000 H121 #29 0.000 H122 #30 0.000 H131 #31 0.000 H132 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O10 #1 -0.430 O11 #2 -0.570 O14 #3 -0.570 O15 #4 -0.430 N4 #5 -0.810 C1 #6 -0.276 C2 #7 -0.288 C3 #8 0.408 C5 #9 0.270 C6 #10 0.000 C7 #11 0.280 C8 #12 0.408 C9 #13 0.418 C11 #14 0.659 C12 #15 0.061 C13 #16 0.061 C14 #17 0.659 H2 #18 0.150 H7 #19 0.000 H8 #20 0.000 H31 #21 0.000 H32 #22 0.000 H51 #23 0.000 H52 #24 0.000 H61 #25 0.000 H62 #26 0.000 H91 #27 0.000 H92 #28 0.000 H121 #29 0.000 H122 #30 0.000 H131 #31 0.000 H132 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -14.11975 Bond Stretching 2.22063 Angle Bending 15.67176 Out-of-Plane Bending 0.25555 Stretch-Bend -0.35648 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -1.43097 Total Torsion -1.43097 Nonbonded vdW Repulsion 54.44889 vdW Attraction -35.47584 Net vdW 18.97305 Electrostatic -49.45328 RMS gradient = 2.61E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O10 #1 C9 #13 6 1 0 1.431 1.418 0.013 0.056 5.047 O10 #1 C11 #14 6 3 0 1.361 1.355 0.006 0.017 5.801 O11 #2 C11 #14 7 3 0 1.222 1.222 0.000 0.000 12.950 O14 #3 C14 #17 7 3 0 1.222 1.222 0.000 0.000 12.950 O15 #4 C7 #11 6 1 0 1.441 1.418 0.023 0.179 5.047 O15 #4 C14 #17 6 3 0 1.357 1.355 0.002 0.003 5.801 N4 #5 C3 #8 8 1 0 1.475 1.451 0.024 0.199 5.084 N4 #5 C5 #9 8 1 0 1.469 1.451 0.018 0.110 5.084 N4 #5 C8 #12 8 1 0 1.499 1.451 0.048 0.766 5.084 C1 #6 C2 #7 2 2 0 1.338 1.333 0.005 0.016 9.505 C1 #6 C8 #12 2 1 0 1.498 1.482 0.016 0.078 4.539 C1 #6 C9 #13 2 1 0 1.493 1.482 0.011 0.040 4.539 C2 #7 C3 #8 2 1 0 1.489 1.482 0.007 0.016 4.539 C2 #7 H2 #18 2 5 0 1.081 1.083 -0.002 0.002 5.170 C3 #8 H31 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C3 #8 H32 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #9 C6 #10 1 1 0 1.520 1.508 0.012 0.042 4.258 C5 #9 H51 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #9 H52 #24 1 5 0 1.098 1.093 0.005 0.008 4.766 C6 #10 C7 #11 1 1 0 1.519 1.508 0.011 0.039 4.258 C6 #10 H61 #25 1 5 0 1.097 1.093 0.004 0.004 4.766 C6 #10 H62 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #11 C8 #12 1 1 0 1.546 1.508 0.038 0.411 4.258 C7 #11 H7 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #12 H8 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 C9 #13 H91 #27 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #13 H92 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #14 C12 #15 3 1 0 1.510 1.492 0.018 0.091 4.190 C12 #15 C13 #16 1 1 0 1.521 1.508 0.013 0.050 4.258 C12 #15 H121 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #15 H122 #30 1 5 0 1.096 1.093 0.003 0.004 4.766 C13 #16 C14 #17 1 3 0 1.507 1.492 0.015 0.063 4.190 C13 #16 H131 #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C13 #16 H132 #32 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.2206 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C9 O10 #1 C11 1 6 3 0 116.065 108.055 8.010 1.226 0.923 C7 O15 #4 C14 1 6 3 0 116.300 108.055 8.245 1.296 0.923 C3 N4 #5 C5 1 8 1 0 112.578 107.018 5.560 0.710 1.090 C3 N4 #5 C8 1 8 1 0 107.231 107.018 0.213 0.001 1.090 C5 N4 #5 C8 1 8 1 0 107.018 107.018 0.000 0.000 1.090 C2 C1 #6 C8 2 2 1 0 109.933 122.141 -12.208 2.383 0.672 C2 C1 #6 C9 2 2 1 0 126.651 122.141 4.510 0.290 0.672 C8 C1 #6 C9 1 2 1 0 123.312 118.043 5.269 0.441 0.752 C1 C2 #7 C3 2 2 1 0 111.497 122.141 -10.644 1.793 0.672 C1 C2 #7 H2 2 2 5 0 125.284 121.004 4.280 0.208 0.535 C3 C2 #7 H2 1 2 5 0 123.202 120.108 3.094 0.092 0.446 N4 C3 #8 C2 8 1 2 0 105.767 111.553 -5.786 0.675 0.884 N4 C3 #8 H31 8 1 5 0 113.637 110.297 3.340 0.156 0.653 N4 C3 #8 H32 8 1 5 0 109.189 110.297 -1.108 0.018 0.653 C2 C3 #8 H31 2 1 5 0 110.433 110.292 0.141 0.000 0.632 C2 C3 #8 H32 2 1 5 0 109.850 110.292 -0.442 0.003 0.632 H31 C3 #8 H32 5 1 5 0 107.933 108.836 -0.903 0.009 0.516 N4 C5 #9 C6 8 1 1 0 104.096 108.290 -4.194 0.308 0.777 N4 C5 #9 H51 8 1 5 0 111.138 110.297 0.841 0.010 0.653 N4 C5 #9 H52 8 1 5 0 112.538 110.297 2.241 0.071 0.653 C6 C5 #9 H51 1 1 5 0 111.717 110.549 1.168 0.019 0.636 C6 C5 #9 H52 1 1 5 0 109.088 110.549 -1.461 0.030 0.636 H51 C5 #9 H52 5 1 5 0 108.257 108.836 -0.579 0.004 0.516 C5 C6 #10 C7 1 1 1 0 102.025 109.608 -7.583 1.129 0.851 C5 C6 #10 H61 1 1 5 0 110.408 110.549 -0.141 0.000 0.636 C5 C6 #10 H62 1 1 5 0 111.453 110.549 0.904 0.011 0.636 C7 C6 #10 H61 1 1 5 0 110.618 110.549 0.069 0.000 0.636 C7 C6 #10 H62 1 1 5 0 113.048 110.549 2.499 0.086 0.636 H61 C6 #10 H62 5 1 5 0 109.144 108.836 0.308 0.001 0.516 O15 C7 #11 C6 6 1 1 0 108.437 108.133 0.304 0.002 0.992 O15 C7 #11 C8 6 1 1 0 110.767 108.133 2.634 0.148 0.992 O15 C7 #11 H7 6 1 5 0 111.876 108.577 3.299 0.182 0.781 C6 C7 #11 C8 1 1 1 0 102.887 109.608 -6.721 0.882 0.851 C6 C7 #11 H7 1 1 5 0 111.965 110.549 1.416 0.028 0.636 C8 C7 #11 H7 1 1 5 0 110.548 110.549 -0.001 0.000 0.636 N4 C8 #12 C1 8 1 2 0 105.568 111.553 -5.985 0.723 0.884 N4 C8 #12 C7 8 1 1 0 106.055 108.290 -2.235 0.086 0.777 N4 C8 #12 H8 8 1 5 0 106.471 110.297 -3.826 0.215 0.653 C1 C8 #12 C7 2 1 1 0 119.251 109.445 9.806 1.445 0.736 C1 C8 #12 H8 2 1 5 0 109.645 110.292 -0.647 0.006 0.632 C7 C8 #12 H8 1 1 5 0 109.043 110.549 -1.506 0.032 0.636 O10 C9 #13 C1 6 1 2 0 110.638 108.699 1.939 0.087 1.074 O10 C9 #13 H91 6 1 5 0 111.246 108.577 2.669 0.120 0.781 O10 C9 #13 H92 6 1 5 0 107.066 108.577 -1.511 0.039 0.781 C1 C9 #13 H91 2 1 5 0 112.173 110.292 1.881 0.048 0.632 C1 C9 #13 H92 2 1 5 0 109.144 110.292 -1.148 0.018 0.632 H91 C9 #13 H92 5 1 5 0 106.331 108.836 -2.505 0.072 0.516 O10 C11 #14 O11 6 3 7 0 126.128 124.425 1.703 0.073 1.155 O10 C11 #14 C12 6 3 1 0 109.847 109.716 0.131 0.000 1.043 O11 C11 #14 C12 7 3 1 0 123.964 124.410 -0.446 0.004 0.938 C11 C12 #15 C13 3 1 1 0 110.639 107.517 3.122 0.162 0.777 C11 C12 #15 H121 3 1 5 0 107.829 108.385 -0.556 0.004 0.650 C11 C12 #15 H122 3 1 5 0 109.188 108.385 0.803 0.009 0.650 C13 C12 #15 H121 1 1 5 0 110.344 110.549 -0.205 0.001 0.636 C13 C12 #15 H122 1 1 5 0 112.002 110.549 1.453 0.029 0.636 H121 C12 #15 H122 5 1 5 0 106.676 108.836 -2.160 0.054 0.516 C12 C13 #16 C14 1 1 3 0 109.693 107.517 2.176 0.079 0.777 C12 C13 #16 H131 1 1 5 0 111.940 110.549 1.391 0.027 0.636 C12 C13 #16 H132 1 1 5 0 110.694 110.549 0.145 0.000 0.636 C14 C13 #16 H131 3 1 5 0 109.548 108.385 1.163 0.019 0.650 C14 C13 #16 H132 3 1 5 0 107.975 108.385 -0.410 0.002 0.650 H131 C13 #16 H132 5 1 5 0 106.877 108.836 -1.959 0.044 0.516 O14 C14 #17 O15 7 3 6 0 125.937 124.425 1.512 0.057 1.155 O14 C14 #17 C13 7 3 1 0 124.297 124.410 -0.113 0.000 0.938 O15 C14 #17 C13 6 3 1 0 109.572 109.716 -0.144 0.000 1.043 TOTAL ANGLE STRAIN ENERGY = 15.6718 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C9 O10 #1 C11 1 6 3 0 116.065 8.010 0.013 -0.039 -0.153 C11 O10 #1 C9 3 6 1 0 116.065 8.010 0.006 0.032 0.252 C7 O15 #4 C14 1 6 3 0 116.300 8.245 0.023 -0.072 -0.153 C14 O15 #4 C7 3 6 1 0 116.300 8.245 0.002 0.013 0.252 C3 N4 #5 C5 1 8 1 0 112.578 5.560 0.024 0.104 0.312 C5 N4 #5 C3 1 8 1 0 112.578 5.560 0.018 0.077 0.312 C3 N4 #5 C8 1 8 1 0 107.231 0.213 0.024 0.004 0.312 C8 N4 #5 C3 1 8 1 0 107.231 0.213 0.048 0.008 0.312 C5 N4 #5 C8 1 8 1 0 107.018 0.000 0.018 0.000 0.312 C8 N4 #5 C5 1 8 1 0 107.018 0.000 0.048 0.000 0.312 C2 C1 #6 C8 2 2 1 0 109.933 -12.208 0.005 -0.031 0.207 C8 C1 #6 C2 1 2 2 0 109.933 -12.208 0.016 -0.097 0.203 C2 C1 #6 C9 2 2 1 0 126.651 4.510 0.005 0.011 0.207 C9 C1 #6 C2 1 2 2 0 126.651 4.510 0.011 0.026 0.203 C8 C1 #6 C9 1 2 1 0 123.312 5.269 0.016 0.052 0.250 C9 C1 #6 C8 1 2 1 0 123.312 5.269 0.011 0.037 0.250 C1 C2 #7 C3 2 2 1 0 111.497 -10.644 0.005 -0.027 0.207 C3 C2 #7 C1 1 2 2 0 111.497 -10.644 0.007 -0.038 0.203 C1 C2 #7 H2 2 2 5 0 125.284 4.280 0.005 0.011 0.207 H2 C2 #7 C1 5 2 2 0 125.284 4.280 -0.002 -0.004 0.157 C3 C2 #7 H2 1 2 5 0 123.202 3.094 0.007 0.012 0.215 H2 C2 #7 C3 5 2 1 0 123.202 3.094 -0.002 -0.002 0.128 N4 C3 #8 C2 8 1 2 0 105.767 -5.786 0.024 -0.126 0.363 C2 C3 #8 N4 2 1 8 0 105.767 -5.786 0.007 -0.022 0.214 N4 C3 #8 H31 8 1 5 0 113.637 3.340 0.024 0.072 0.358 H31 C3 #8 N4 5 1 8 0 113.637 3.340 0.003 0.001 0.027 N4 C3 #8 H32 8 1 5 0 109.189 -1.108 0.024 -0.024 0.358 H32 C3 #8 N4 5 1 8 0 109.189 -1.108 0.002 0.000 0.027 C2 C3 #8 H31 2 1 5 0 110.433 0.141 0.007 0.001 0.234 H31 C3 #8 C2 5 1 2 0 110.433 0.141 0.003 0.000 0.088 C2 C3 #8 H32 2 1 5 0 109.850 -0.442 0.007 -0.002 0.234 H32 C3 #8 C2 5 1 2 0 109.850 -0.442 0.002 0.000 0.088 H31 C3 #8 H32 5 1 5 0 107.933 -0.903 0.003 -0.001 0.115 H32 C3 #8 H31 5 1 5 0 107.933 -0.903 0.002 -0.001 0.115 N4 C5 #9 C6 8 1 1 0 104.096 -4.194 0.018 -0.052 0.282 C6 C5 #9 N4 1 1 8 0 104.096 -4.194 0.012 -0.017 0.136 N4 C5 #9 H51 8 1 5 0 111.138 0.841 0.018 0.013 0.358 H51 C5 #9 N4 5 1 8 0 111.138 0.841 0.001 0.000 0.027 N4 C5 #9 H52 8 1 5 0 112.538 2.241 0.018 0.036 0.358 H52 C5 #9 N4 5 1 8 0 112.538 2.241 0.005 0.001 0.027 C6 C5 #9 H51 1 1 5 0 111.717 1.168 0.012 0.008 0.227 H51 C5 #9 C6 5 1 1 0 111.717 1.168 0.001 0.000 0.070 C6 C5 #9 H52 1 1 5 0 109.088 -1.461 0.012 -0.010 0.227 H52 C5 #9 C6 5 1 1 0 109.088 -1.461 0.005 -0.001 0.070 H51 C5 #9 H52 5 1 5 0 108.257 -0.579 0.001 0.000 0.115 H52 C5 #9 H51 5 1 5 0 108.257 -0.579 0.005 -0.001 0.115 C5 C6 #10 C7 1 1 1 0 102.025 -7.583 0.012 -0.046 0.206 C7 C6 #10 C5 1 1 1 0 102.025 -7.583 0.011 -0.045 0.206 C5 C6 #10 H61 1 1 5 0 110.408 -0.141 0.012 -0.001 0.227 H61 C6 #10 C5 5 1 1 0 110.408 -0.141 0.004 0.000 0.070 C5 C6 #10 H62 1 1 5 0 111.453 0.904 0.012 0.006 0.227 H62 C6 #10 C5 5 1 1 0 111.453 0.904 0.001 0.000 0.070 C7 C6 #10 H61 1 1 5 0 110.618 0.069 0.011 0.000 0.227 H61 C6 #10 C7 5 1 1 0 110.618 0.069 0.004 0.000 0.070 C7 C6 #10 H62 1 1 5 0 113.048 2.499 0.011 0.016 0.227 H62 C6 #10 C7 5 1 1 0 113.048 2.499 0.001 0.001 0.070 H61 C6 #10 H62 5 1 5 0 109.144 0.308 0.004 0.000 0.115 H62 C6 #10 H61 5 1 5 0 109.144 0.308 0.001 0.000 0.115 O15 C7 #11 C6 6 1 1 0 108.437 0.304 0.023 0.007 0.417 C6 C7 #11 O15 1 1 6 0 108.437 0.304 0.011 0.001 0.173 O15 C7 #11 C8 6 1 1 0 110.767 2.634 0.023 0.063 0.417 C8 C7 #11 O15 1 1 6 0 110.767 2.634 0.038 0.044 0.173 O15 C7 #11 H7 6 1 5 0 111.876 3.299 0.023 0.082 0.436 H7 C7 #11 O15 5 1 6 0 111.876 3.299 0.003 0.000 0.013 C6 C7 #11 C8 1 1 1 0 102.887 -6.721 0.011 -0.039 0.206 C8 C7 #11 C6 1 1 1 0 102.887 -6.721 0.038 -0.132 0.206 C6 C7 #11 H7 1 1 5 0 111.965 1.416 0.011 0.009 0.227 H7 C7 #11 C6 5 1 1 0 111.965 1.416 0.003 0.001 0.070 C8 C7 #11 H7 1 1 5 0 110.548 -0.001 0.038 0.000 0.227 H7 C7 #11 C8 5 1 1 0 110.548 -0.001 0.003 0.000 0.070 N4 C8 #12 C1 8 1 2 0 105.568 -5.985 0.048 -0.262 0.363 C1 C8 #12 N4 2 1 8 0 105.568 -5.985 0.016 -0.050 0.214 N4 C8 #12 C7 8 1 1 0 106.055 -2.235 0.048 -0.076 0.282 C7 C8 #12 N4 1 1 8 0 106.055 -2.235 0.038 -0.029 0.136 N4 C8 #12 H8 8 1 5 0 106.471 -3.826 0.048 -0.165 0.358 H8 C8 #12 N4 5 1 8 0 106.471 -3.826 0.005 -0.001 0.027 C1 C8 #12 C7 2 1 1 0 119.251 9.806 0.016 0.076 0.197 C7 C8 #12 C1 1 1 2 0 119.251 9.806 0.038 0.127 0.136 C1 C8 #12 H8 2 1 5 0 109.645 -0.647 0.016 -0.006 0.234 H8 C8 #12 C1 5 1 2 0 109.645 -0.647 0.005 -0.001 0.088 C7 C8 #12 H8 1 1 5 0 109.043 -1.506 0.038 -0.033 0.227 H8 C8 #12 C7 5 1 1 0 109.043 -1.506 0.005 -0.001 0.070 O10 C9 #13 C1 6 1 2 0 110.638 1.939 0.013 0.024 0.387 C1 C9 #13 O10 2 1 6 0 110.638 1.939 0.011 0.010 0.183 O10 C9 #13 H91 6 1 5 0 111.246 2.669 0.013 0.037 0.436 H91 C9 #13 O10 5 1 6 0 111.246 2.669 0.004 0.000 0.013 O10 C9 #13 H92 6 1 5 0 107.066 -1.511 0.013 -0.021 0.436 H92 C9 #13 O10 5 1 6 0 107.066 -1.511 0.003 0.000 0.013 C1 C9 #13 H91 2 1 5 0 112.173 1.881 0.011 0.012 0.234 H91 C9 #13 C1 5 1 2 0 112.173 1.881 0.004 0.002 0.088 C1 C9 #13 H92 2 1 5 0 109.144 -1.148 0.011 -0.008 0.234 H92 C9 #13 C1 5 1 2 0 109.144 -1.148 0.003 -0.001 0.088 H91 C9 #13 H92 5 1 5 0 106.331 -2.505 0.004 -0.003 0.115 H92 C9 #13 H91 5 1 5 0 106.331 -2.505 0.003 -0.002 0.115 O10 C11 #14 O11 6 3 7 0 126.128 1.703 0.006 0.013 0.494 O11 C11 #14 O10 7 3 6 0 126.128 1.703 0.000 0.001 0.578 O10 C11 #14 C12 6 3 1 0 109.847 0.131 0.006 0.002 0.732 C12 C11 #14 O10 1 3 6 0 109.847 0.131 0.018 0.002 0.338 O11 C11 #14 C12 7 3 1 0 123.964 -0.446 0.000 0.000 0.856 C12 C11 #14 O11 1 3 7 0 123.964 -0.446 0.018 -0.003 0.154 C11 C12 #15 C13 3 1 1 0 110.639 3.122 0.018 0.013 0.092 C13 C12 #15 C11 1 1 3 0 110.639 3.122 0.013 0.021 0.211 C11 C12 #15 H121 3 1 5 0 107.829 -0.556 0.018 -0.004 0.157 H121 C12 #15 C11 5 1 3 0 107.829 -0.556 0.003 0.000 0.115 C11 C12 #15 H122 3 1 5 0 109.188 0.803 0.018 0.006 0.157 H122 C12 #15 C11 5 1 3 0 109.188 0.803 0.003 0.001 0.115 C13 C12 #15 H121 1 1 5 0 110.344 -0.205 0.013 -0.002 0.227 H121 C12 #15 C13 5 1 1 0 110.344 -0.205 0.003 0.000 0.070 C13 C12 #15 H122 1 1 5 0 112.002 1.453 0.013 0.011 0.227 H122 C12 #15 C13 5 1 1 0 112.002 1.453 0.003 0.001 0.070 H121 C12 #15 H122 5 1 5 0 106.676 -2.160 0.003 -0.002 0.115 H122 C12 #15 H121 5 1 5 0 106.676 -2.160 0.003 -0.002 0.115 C12 C13 #16 C14 1 1 3 0 109.693 2.176 0.013 0.015 0.211 C14 C13 #16 C12 3 1 1 0 109.693 2.176 0.015 0.007 0.092 C12 C13 #16 H131 1 1 5 0 111.940 1.391 0.013 0.010 0.227 H131 C13 #16 C12 5 1 1 0 111.940 1.391 0.003 0.001 0.070 C12 C13 #16 H132 1 1 5 0 110.694 0.145 0.013 0.001 0.227 H132 C13 #16 C12 5 1 1 0 110.694 0.145 0.003 0.000 0.070 C14 C13 #16 H131 3 1 5 0 109.548 1.163 0.015 0.007 0.157 H131 C13 #16 C14 5 1 3 0 109.548 1.163 0.003 0.001 0.115 C14 C13 #16 H132 3 1 5 0 107.975 -0.410 0.015 -0.002 0.157 H132 C13 #16 C14 5 1 3 0 107.975 -0.410 0.003 0.000 0.115 H131 C13 #16 H132 5 1 5 0 106.877 -1.959 0.003 -0.002 0.115 H132 C13 #16 H131 5 1 5 0 106.877 -1.959 0.003 -0.001 0.115 O14 C14 #17 O15 7 3 6 0 125.937 1.512 0.000 0.000 0.578 O15 C14 #17 O14 6 3 7 0 125.937 1.512 0.002 0.005 0.494 O14 C14 #17 C13 7 3 1 0 124.297 -0.113 0.000 0.000 0.856 C13 C14 #17 O14 1 3 7 0 124.297 -0.113 0.015 -0.001 0.154 O15 C14 #17 C13 6 3 1 0 109.572 -0.144 0.002 -0.001 0.732 C13 C14 #17 O15 1 3 6 0 109.572 -0.144 0.015 -0.002 0.338 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3565 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N4 C5 C8 #12 1 8 1 1 -57.959 0.000 0.000 C3 N4 C8 C5 #9 1 8 1 1 55.032 0.000 0.000 C5 N4 C8 C3 #8 1 8 1 1 -54.939 0.000 0.000 C2 C1 C8 C9 #13 2 2 1 1 2.913 0.006 0.030 C2 C1 C9 C8 #12 2 2 1 1 -3.414 0.008 0.030 C8 C1 C9 C2 #7 1 2 1 2 3.277 0.007 0.030 C1 C2 C3 H2 #18 2 2 1 5 -1.188 0.000 0.013 C1 C2 H2 C3 #8 2 2 5 1 1.354 0.001 0.013 C3 C2 H2 C1 #6 1 2 5 2 -1.321 0.000 0.013 O10 C11 O11 C12 #15 6 3 7 1 2.590 0.021 0.141 O10 C11 C12 O11 #2 6 3 1 7 -2.223 0.015 0.141 O11 C11 C12 O10 #1 7 3 1 6 2.522 0.020 0.141 O14 C14 O15 C13 #16 7 3 6 1 -4.622 0.066 0.141 O14 C14 C13 O15 #4 7 3 1 6 4.529 0.063 0.141 O15 C14 C13 O14 #3 6 3 1 7 -3.970 0.049 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2555 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O10 C9 #13 C1 #6 C2 6 1 2 2 0 -122.707 -0.654 0.425 0.168 -0.875 O10 C9 #13 C1 #6 C8 6 1 2 1 0 61.378 -0.345 -0.467 0.000 0.490 O10 C11 #14 C12 #15 C13 6 3 1 1 0 85.445 -0.317 -0.117 -0.333 0.202 O10 C11 #14 C12 #15 H121 6 3 1 5 0 -153.800 0.011 0.000 -0.624 0.330 O10 C11 #14 C12 #15 H122 6 3 1 5 0 -38.263 -0.143 0.000 -0.624 0.330 O11 C11 #14 O10 #1 C9 7 3 6 1 0 6.990 -0.118 0.682 7.184 -0.935 O11 C11 #14 C12 #15 C13 7 3 1 1 0 -91.874 0.716 0.825 0.139 0.325 O11 C11 #14 C12 #15 H121 7 3 1 5 0 28.881 0.453 0.659 -1.407 0.308 O11 C11 #14 C12 #15 H122 7 3 1 5 0 144.418 -0.216 0.659 -1.407 0.308 O14 C14 #17 O15 #4 C7 7 3 6 1 0 13.981 0.276 0.682 7.184 -0.935 O14 C14 #17 C13 #16 C12 7 3 1 1 0 -85.744 0.708 0.825 0.139 0.325 O14 C14 #17 C13 #16 H131 7 3 1 5 0 151.012 -0.143 0.659 -1.407 0.308 O14 C14 #17 C13 #16 H132 7 3 1 5 0 34.967 0.252 0.659 -1.407 0.308 O15 C7 #11 C6 #10 C5 6 1 1 1 0 -79.654 1.410 -0.688 1.757 0.477 O15 C7 #11 C6 #10 H61 6 1 1 5 0 162.891 0.131 -0.654 1.072 0.279 O15 C7 #11 C6 #10 H62 6 1 1 5 0 40.149 -0.062 -0.654 1.072 0.279 O15 C7 #11 C8 #12 N4 6 1 1 8 0 95.421 0.192 0.000 0.000 0.300 O15 C7 #11 C8 #12 C1 6 1 1 2 0 -23.346 0.201 0.000 0.000 0.300 O15 C7 #11 C8 #12 H8 6 1 1 5 0 -150.283 0.358 -0.654 1.072 0.279 O15 C14 #17 C13 #16 C12 6 3 1 1 0 89.448 -0.294 -0.117 -0.333 0.202 O15 C14 #17 C13 #16 H131 6 3 1 5 0 -33.796 -0.061 0.000 -0.624 0.330 O15 C14 #17 C13 #16 H132 6 3 1 5 0 -149.841 0.009 0.000 -0.624 0.330 N4 C3 #8 C2 #7 C1 8 1 2 2 5 0.079 -0.650 0.000 0.000 -0.650 N4 C3 #8 C2 #7 H2 8 1 2 5 0 -178.501 0.001 0.000 0.204 0.464 N4 C5 #9 C6 #10 C7 8 1 1 1 5 -42.286 -0.007 0.000 -0.158 0.323 N4 C5 #9 C6 #10 H61 8 1 1 5 0 75.320 -1.571 -0.744 -1.235 0.337 N4 C5 #9 C6 #10 H62 8 1 1 5 0 -163.203 -0.058 -0.744 -1.235 0.337 N4 C8 #12 C1 #6 C2 8 1 2 2 5 -0.613 -0.650 0.000 0.000 -0.650 N4 C8 #12 C1 #6 C9 8 1 2 1 0 175.900 0.008 -0.504 0.371 0.557 N4 C8 #12 C7 #11 C6 8 1 1 1 5 -20.284 0.221 0.000 -0.158 0.323 N4 C8 #12 C7 #11 H7 8 1 1 5 0 -139.989 -0.345 -0.744 -1.235 0.337 C1 C2 #7 C3 #8 H31 2 2 1 5 0 -123.272 -0.705 0.501 -0.410 -0.535 C1 C2 #7 C3 #8 H32 2 2 1 5 0 117.792 -0.720 0.501 -0.410 -0.535 C1 C8 #12 N4 #5 C3 2 1 8 1 5 0.643 0.297 0.000 0.000 0.297 C1 C8 #12 N4 #5 C5 2 1 8 1 0 121.661 0.282 0.000 -0.300 0.500 C1 C8 #12 C7 #11 C6 2 1 1 1 0 -139.051 0.602 -0.295 0.438 0.584 C1 C8 #12 C7 #11 H7 2 1 1 5 0 101.244 -0.154 0.321 -0.411 0.144 C1 C9 #13 O10 #1 C11 2 1 6 3 0 88.777 0.094 0.000 0.000 0.200 C2 C1 #6 C8 #12 C7 2 2 1 1 0 118.404 -0.546 -0.494 0.274 -0.630 C2 C1 #6 C8 #12 H8 2 2 1 5 0 -114.942 -0.718 0.501 -0.410 -0.535 C2 C1 #6 C9 #13 H91 2 2 1 5 0 2.157 -0.033 0.501 -0.410 -0.535 C2 C1 #6 C9 #13 H92 2 2 1 5 0 119.731 -0.718 0.501 -0.410 -0.535 C2 C3 #8 N4 #5 C5 2 1 8 1 0 -117.897 0.264 0.000 -0.300 0.500 C2 C3 #8 N4 #5 C8 2 1 8 1 5 -0.457 0.297 0.000 0.000 0.297 C3 N4 #5 C5 #9 C6 1 8 1 1 0 147.344 0.349 -0.439 0.786 0.272 C3 N4 #5 C5 #9 H51 1 8 1 5 0 -92.250 0.118 0.393 -0.385 0.562 C3 N4 #5 C5 #9 H52 1 8 1 5 0 29.358 0.566 0.393 -0.385 0.562 C3 N4 #5 C8 #12 C7 1 8 1 1 0 -126.802 0.679 -0.439 0.786 0.272 C3 N4 #5 C8 #12 H8 1 8 1 5 0 117.149 0.361 0.393 -0.385 0.562 C3 C2 #7 C1 #6 C8 1 2 2 1 5 0.340 0.000 0.000 12.000 0.000 C3 C2 #7 C1 #6 C9 1 2 2 1 0 -176.029 0.057 -0.403 12.000 0.000 C5 N4 #5 C3 #8 H31 1 8 1 5 0 3.405 0.949 0.393 -0.385 0.562 C5 N4 #5 C3 #8 H32 1 8 1 5 0 123.948 0.378 0.393 -0.385 0.562 C5 N4 #5 C8 #12 C7 1 8 1 1 5 -5.784 0.754 0.115 -0.390 0.658 C5 N4 #5 C8 #12 H8 1 8 1 5 0 -121.832 0.376 0.393 -0.385 0.562 C5 C6 #10 C7 #11 C8 1 1 1 1 5 37.713 0.266 0.144 -0.547 1.126 C5 C6 #10 C7 #11 H7 1 1 1 5 0 156.432 0.014 0.639 -0.630 0.264 C6 C5 #9 N4 #5 C8 1 1 8 1 5 29.779 0.344 0.115 -0.390 0.658 C6 C7 #11 O15 #4 C14 1 1 6 3 0 -106.596 0.087 -0.547 0.000 0.320 C6 C7 #11 C8 #12 H8 1 1 1 5 0 94.012 -0.170 0.639 -0.630 0.264 C7 O15 #4 C14 #17 C13 1 6 3 1 0 -161.114 0.623 -1.244 5.482 0.365 C7 C6 #10 C5 #9 H51 1 1 1 5 0 -162.302 0.010 0.639 -0.630 0.264 C7 C6 #10 C5 #9 H52 1 1 1 5 0 78.050 -0.163 0.639 -0.630 0.264 C7 C8 #12 C1 #6 C9 1 1 2 1 0 -65.082 0.546 0.419 0.296 0.282 C8 N4 #5 C3 #8 H31 1 8 1 5 0 120.844 0.374 0.393 -0.385 0.562 C8 N4 #5 C3 #8 H32 1 8 1 5 0 -118.612 0.367 0.393 -0.385 0.562 C8 N4 #5 C5 #9 H51 1 8 1 5 0 150.185 0.209 0.393 -0.385 0.562 C8 N4 #5 C5 #9 H52 1 8 1 5 0 -88.207 0.073 0.393 -0.385 0.562 C8 C1 #6 C2 #7 H2 1 2 2 5 0 178.884 0.005 0.000 12.000 0.000 C8 C1 #6 C9 #13 H91 1 2 1 5 0 -173.758 0.004 0.000 -0.184 0.220 C8 C1 #6 C9 #13 H92 1 2 1 5 0 -56.183 -0.125 0.000 -0.184 0.220 C8 C7 #11 O15 #4 C14 1 1 6 3 0 141.204 0.171 -0.547 0.000 0.320 C8 C7 #11 C6 #10 H61 1 1 1 5 0 -79.743 -0.169 0.639 -0.630 0.264 C8 C7 #11 C6 #10 H62 1 1 1 5 0 157.515 0.014 0.639 -0.630 0.264 C9 O10 #1 C11 #14 C12 1 6 3 1 0 -170.257 0.171 -1.244 5.482 0.365 C9 C1 #6 C2 #7 H2 1 2 2 5 0 2.515 0.023 0.000 12.000 0.000 C9 C1 #6 C8 #12 H8 1 2 1 5 0 61.572 -0.142 0.000 -0.184 0.220 C11 O10 #1 C9 #13 H91 3 6 1 5 0 -36.612 0.415 0.572 0.000 -0.304 C11 O10 #1 C9 #13 H92 3 6 1 5 0 -152.394 -0.100 0.572 0.000 -0.304 C11 C12 #15 C13 #16 C14 3 1 1 3 0 -68.504 0.247 0.443 0.000 -1.140 C11 C12 #15 C13 #16 H131 3 1 1 5 0 53.320 -0.167 -0.256 0.058 0.000 C11 C12 #15 C13 #16 H132 3 1 1 5 0 172.445 0.000 -0.256 0.058 0.000 C14 O15 #4 C7 #11 H7 3 6 1 5 0 17.371 0.314 0.572 0.000 -0.304 C14 C13 #16 C12 #15 H121 3 1 1 5 0 172.248 0.000 -0.256 0.058 0.000 C14 C13 #16 C12 #15 H122 3 1 1 5 0 53.568 -0.166 -0.256 0.058 0.000 H2 C2 #7 C3 #8 H31 5 2 1 5 0 58.148 -0.564 -0.523 -0.228 0.208 H2 C2 #7 C3 #8 H32 5 2 1 5 0 -60.788 -0.563 -0.523 -0.228 0.208 H7 C7 #11 C6 #10 H61 5 1 1 5 0 38.977 -0.210 0.284 -1.386 0.314 H7 C7 #11 C6 #10 H62 5 1 1 5 0 -83.765 -1.106 0.284 -1.386 0.314 H7 C7 #11 C8 #12 H8 5 1 1 5 0 -25.693 0.202 0.284 -1.386 0.314 H51 C5 #9 C6 #10 H61 5 1 1 5 0 -44.695 -0.395 0.284 -1.386 0.314 H51 C5 #9 C6 #10 H62 5 1 1 5 0 76.781 -1.082 0.284 -1.386 0.314 H52 C5 #9 C6 #10 H61 5 1 1 5 0 -164.343 -0.046 0.284 -1.386 0.314 H52 C5 #9 C6 #10 H62 5 1 1 5 0 -42.866 -0.336 0.284 -1.386 0.314 H121 C12 #15 C13 #16 H131 5 1 1 5 0 -65.928 -0.948 0.284 -1.386 0.314 H121 C12 #15 C13 #16 H132 5 1 1 5 0 53.197 -0.652 0.284 -1.386 0.314 H122 C12 #15 C13 #16 H131 5 1 1 5 0 175.392 -0.004 0.284 -1.386 0.314 H122 C12 #15 C13 #16 H132 5 1 1 5 0 -65.483 -0.940 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -1.4310 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -30.480 18.973 54.449 -35.476 -49.453 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O14 #3 O10 #1 3.615 -0.074 0.055 -0.129 22.205 3.526 0.076 O15 #4 O10 #1 2.770 0.702 1.475 -0.773 21.771 3.558 0.076 O15 #4 O11 #2 3.743 -0.068 0.035 -0.103 21.456 3.526 0.076 N4 #5 O15 #4 3.219 0.144 0.567 -0.423 26.533 3.827 0.069 C1 #6 O11 #2 3.380 0.055 0.372 -0.317 15.253 3.916 0.061 C1 #6 O15 #4 2.840 1.574 2.607 -1.033 10.242 3.936 0.063 C2 #7 O10 #1 3.509 -0.004 0.261 -0.265 8.672 3.936 0.063 C2 #7 O11 #2 3.733 -0.055 0.112 -0.166 14.422 3.916 0.061 C2 #7 O15 #4 3.584 -0.029 0.202 -0.231 11.325 3.936 0.063 C3 #8 O15 #4 3.835 -0.067 0.055 -0.122 -15.004 3.771 0.068 C5 #9 O15 #4 2.932 0.636 1.330 -0.694 -9.695 3.771 0.068 C5 #9 C1 #6 3.408 0.161 0.587 -0.425 -5.375 4.075 0.067 C5 #9 C2 #7 3.418 0.150 0.568 -0.418 -5.589 4.075 0.067 C6 #10 O14 #3 3.535 -0.056 0.139 -0.195 0.000 3.747 0.067 C6 #10 C1 #6 3.698 -0.027 0.224 -0.251 0.000 4.075 0.067 C6 #10 C2 #7 4.210 -0.064 0.044 -0.107 0.000 4.075 0.067 C6 #10 C3 #8 3.632 -0.043 0.187 -0.230 0.000 3.938 0.068 C7 #11 O10 #1 3.167 0.147 0.569 -0.422 -12.426 3.771 0.068 C7 #11 O14 #3 2.744 1.404 2.403 -0.999 -14.229 3.747 0.067 C7 #11 C2 #7 3.515 0.062 0.410 -0.348 -5.638 4.075 0.067 C7 #11 C3 #8 3.505 -0.001 0.288 -0.290 8.007 3.938 0.068 C8 #12 O10 #1 3.115 0.218 0.687 -0.470 -13.811 3.771 0.068 C8 #12 O14 #3 4.140 -0.051 0.018 -0.069 -18.438 3.747 0.067 C9 #13 O11 #2 2.730 1.488 2.519 -1.031 -21.353 3.747 0.067 C9 #13 O15 #4 3.364 -0.005 0.281 -0.286 -17.491 3.771 0.068 C9 #13 N4 #5 3.826 -0.065 0.117 -0.182 -21.768 3.984 0.070 C9 #13 C3 #8 3.790 -0.064 0.110 -0.174 11.071 3.938 0.068 C9 #13 C7 #11 3.377 0.079 0.448 -0.369 8.510 3.938 0.068 C11 #14 O14 #3 3.909 -0.063 0.042 -0.105 -31.510 3.776 0.066 C11 #14 O15 #4 3.014 0.461 1.064 -0.603 -30.715 3.799 0.067 C11 #14 C1 #6 3.147 0.747 1.484 -0.738 -14.190 4.095 0.067 C11 #14 C2 #7 3.897 -0.060 0.125 -0.185 -15.980 4.095 0.067 C11 #14 C7 #11 3.911 -0.068 0.080 -0.147 15.468 3.961 0.068 C11 #14 C8 #12 4.017 -0.067 0.057 -0.124 21.964 3.961 0.068 C12 #15 O14 #3 3.192 0.097 0.475 -0.378 -2.671 3.747 0.067 C12 #15 O15 #4 3.126 0.202 0.661 -0.460 -2.057 3.771 0.068 C12 #15 C1 #6 4.326 -0.059 0.031 -0.090 -1.279 4.075 0.067 C12 #15 C7 #11 4.230 -0.058 0.027 -0.085 1.325 3.938 0.068 C12 #15 C9 #13 3.678 -0.052 0.160 -0.212 1.704 3.938 0.068 C13 #16 O10 #1 3.109 0.227 0.703 -0.476 -2.068 3.771 0.068 C13 #16 O11 #2 3.255 0.045 0.378 -0.333 -2.620 3.747 0.067 C13 #16 C1 #6 4.457 -0.053 0.021 -0.074 -1.242 4.075 0.067 C13 #16 C7 #11 3.661 -0.049 0.169 -0.218 1.146 3.938 0.068 C13 #16 C9 #13 4.303 -0.054 0.021 -0.076 1.946 3.938 0.068 C14 #17 O10 #1 2.960 0.610 1.287 -0.677 -31.257 3.799 0.067 C14 #17 O11 #2 3.972 -0.060 0.034 -0.094 -31.012 3.776 0.066 C14 #17 N4 #5 4.528 -0.048 0.014 -0.063 -38.720 4.006 0.070 C14 #17 C1 #6 3.914 -0.061 0.119 -0.180 -15.258 4.095 0.067 C14 #17 C5 #9 4.153 -0.063 0.037 -0.099 14.057 3.961 0.068 C14 #17 C6 #10 3.305 0.173 0.613 -0.440 0.000 3.961 0.068 C14 #17 C8 #12 3.609 -0.031 0.217 -0.249 18.311 3.961 0.068 C14 #17 C9 #13 4.009 -0.067 0.058 -0.125 22.547 3.961 0.068 C14 #17 C11 #14 3.016 0.931 1.753 -0.822 35.275 3.984 0.068 H2 #18 O11 #2 3.565 -0.030 0.012 -0.042 -7.853 3.280 0.036 H2 #18 N4 #5 3.400 -0.019 0.072 -0.091 -8.772 3.667 0.028 H2 #18 C8 #12 3.370 -0.022 0.064 -0.086 4.459 3.599 0.028 H2 #18 C9 #13 2.871 0.175 0.418 -0.243 5.348 3.599 0.028 H7 #19 O10 #1 3.211 -0.034 0.055 -0.089 0.000 3.325 0.035 H7 #19 O14 #3 2.379 0.854 1.431 -0.577 0.000 3.280 0.036 H7 #19 N4 #5 3.300 -0.007 0.103 -0.110 0.000 3.667 0.028 H7 #19 C1 #6 3.221 0.040 0.182 -0.142 0.000 3.793 0.025 H7 #19 C5 #9 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H7 #19 C9 #13 3.598 -0.028 0.028 -0.056 0.000 3.599 0.028 H7 #19 C13 #16 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028 H7 #19 C14 #17 2.481 1.257 1.899 -0.642 0.000 3.633 0.027 H8 #20 O10 #1 3.546 -0.031 0.015 -0.046 0.000 3.325 0.035 H8 #20 O15 #4 3.339 -0.035 0.033 -0.069 0.000 3.325 0.035 H8 #20 C2 #7 3.024 0.155 0.369 -0.214 0.000 3.793 0.025 H8 #20 C3 #8 3.081 0.035 0.189 -0.154 0.000 3.599 0.028 H8 #20 C5 #9 3.108 0.025 0.171 -0.146 0.000 3.599 0.028 H8 #20 C6 #10 2.918 0.131 0.350 -0.219 0.000 3.599 0.028 H8 #20 C9 #13 2.935 0.117 0.328 -0.211 0.000 3.599 0.028 H8 #20 H7 #19 2.334 0.172 0.377 -0.206 0.000 2.970 0.022 H31 #21 C1 #6 3.096 0.101 0.285 -0.184 0.000 3.793 0.025 H31 #21 C5 #9 2.504 1.060 1.644 -0.584 0.000 3.599 0.028 H31 #21 C6 #10 3.868 -0.024 0.011 -0.035 0.000 3.599 0.028 H31 #21 C8 #12 3.177 0.005 0.132 -0.127 0.000 3.599 0.028 H31 #21 H2 #18 2.638 0.001 0.094 -0.093 0.000 2.970 0.022 H32 #22 C1 #6 3.055 0.130 0.330 -0.200 0.000 3.793 0.025 H32 #22 C5 #9 3.198 0.000 0.122 -0.121 0.000 3.599 0.028 H32 #22 C8 #12 3.119 0.021 0.164 -0.142 0.000 3.599 0.028 H32 #22 H2 #18 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H51 #23 C3 #8 2.985 0.083 0.272 -0.190 0.000 3.599 0.028 H51 #23 C7 #11 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H51 #23 C8 #12 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028 H51 #23 H31 #21 2.920 -0.021 0.027 -0.048 0.000 2.970 0.022 H52 #24 O15 #4 2.727 0.131 0.387 -0.256 0.000 3.325 0.035 H52 #24 C1 #6 3.541 -0.019 0.058 -0.077 0.000 3.793 0.025 H52 #24 C2 #7 3.373 0.000 0.106 -0.106 0.000 3.793 0.025 H52 #24 C3 #8 2.551 0.866 1.385 -0.519 0.000 3.599 0.028 H52 #24 C7 #11 2.732 0.371 0.706 -0.334 0.000 3.599 0.028 H52 #24 C8 #12 2.900 0.147 0.375 -0.228 0.000 3.599 0.028 H52 #24 H31 #21 2.192 0.412 0.720 -0.308 0.000 2.970 0.022 H61 #25 O15 #4 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035 H61 #25 N4 #5 2.729 0.477 0.852 -0.375 0.000 3.667 0.028 H61 #25 C8 #12 2.800 0.262 0.548 -0.286 0.000 3.599 0.028 H61 #25 H7 #19 2.414 0.096 0.262 -0.166 0.000 2.970 0.022 H61 #25 H8 #20 2.917 -0.021 0.027 -0.048 0.000 2.970 0.022 H61 #25 H51 #23 2.434 0.081 0.238 -0.157 0.000 2.970 0.022 H61 #25 H52 #24 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022 H62 #26 O14 #3 3.291 -0.036 0.035 -0.071 0.000 3.280 0.036 H62 #26 O15 #4 2.560 0.383 0.767 -0.384 0.000 3.325 0.035 H62 #26 N4 #5 3.321 -0.010 0.096 -0.106 0.000 3.667 0.028 H62 #26 C8 #12 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028 H62 #26 C14 #17 3.152 0.020 0.159 -0.139 0.000 3.633 0.027 H62 #26 H7 #19 2.717 -0.011 0.066 -0.077 0.000 2.970 0.022 H62 #26 H51 #23 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022 H62 #26 H52 #24 2.400 0.107 0.280 -0.172 0.000 2.970 0.022 H91 #27 O11 #2 2.429 0.664 1.169 -0.505 0.000 3.280 0.036 H91 #27 C2 #7 2.707 0.702 1.137 -0.435 0.000 3.793 0.025 H91 #27 C8 #12 3.546 -0.028 0.034 -0.062 0.000 3.599 0.028 H91 #27 C11 #14 2.534 1.011 1.573 -0.562 0.000 3.633 0.027 H91 #27 H2 #18 2.609 0.007 0.107 -0.100 0.000 2.970 0.022 H92 #28 C2 #7 3.218 0.041 0.184 -0.143 0.000 3.793 0.025 H92 #28 C7 #11 3.715 -0.027 0.019 -0.046 0.000 3.599 0.028 H92 #28 C8 #12 2.890 0.156 0.390 -0.233 0.000 3.599 0.028 H92 #28 C11 #14 3.223 0.002 0.122 -0.120 0.000 3.633 0.027 H92 #28 H8 #20 2.767 -0.016 0.052 -0.068 0.000 2.970 0.022 H121 #29 O10 #1 3.232 -0.034 0.050 -0.085 0.000 3.325 0.035 H121 #29 O11 #2 2.580 0.285 0.628 -0.343 0.000 3.280 0.036 H121 #29 C14 #17 3.430 -0.023 0.057 -0.080 0.000 3.633 0.027 H122 #30 O10 #1 2.464 0.643 1.134 -0.492 0.000 3.325 0.035 H122 #30 O11 #2 3.213 -0.036 0.047 -0.083 0.000 3.280 0.036 H122 #30 O14 #3 3.003 -0.019 0.109 -0.129 0.000 3.280 0.036 H122 #30 O15 #4 3.552 -0.031 0.015 -0.046 0.000 3.325 0.035 H122 #30 C9 #13 3.886 -0.024 0.010 -0.034 0.000 3.599 0.028 H122 #30 C14 #17 2.699 0.484 0.860 -0.376 0.000 3.633 0.027 H131 #31 O10 #1 3.522 -0.032 0.017 -0.048 0.000 3.325 0.035 H131 #31 O11 #2 3.093 -0.030 0.076 -0.106 0.000 3.280 0.036 H131 #31 O14 #3 3.236 -0.036 0.043 -0.079 0.000 3.280 0.036 H131 #31 O15 #4 2.435 0.744 1.274 -0.530 0.000 3.325 0.035 H131 #31 C7 #11 3.873 -0.024 0.011 -0.035 0.000 3.599 0.028 H131 #31 C11 #14 2.716 0.446 0.806 -0.361 0.000 3.633 0.027 H131 #31 H121 #29 2.565 0.019 0.131 -0.112 0.000 2.970 0.022 H131 #31 H122 #30 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022 H132 #32 O14 #3 2.607 0.240 0.560 -0.321 0.000 3.280 0.036 H132 #32 O15 #4 3.212 -0.034 0.055 -0.089 0.000 3.325 0.035 H132 #32 C11 #14 3.446 -0.024 0.054 -0.078 0.000 3.633 0.027 H132 #32 H121 #29 2.467 0.062 0.206 -0.144 0.000 2.970 0.022 H132 #32 H122 #30 2.568 0.018 0.129 -0.111 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-ACETYL-3-AMINO-5-METHYLENE-CDELTA-3--PYRROLIN-2-ONE 981051409 New Structure Name/Conformational Index: DADLAV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 O=CR N1 #3 NC=O N2 #4 NC=C C1 #5 C=ON C2 #6 C=C C3 #7 C=C C4 #8 C=C C5 #9 C=OR C6 #10 CR C7 #11 C=C H1 #12 HNCO H2 #13 HNCC H3 #14 HNCC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 40 C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 2 C5 #9 3 C6 #10 1 C7 #11 2 H1 #12 28 H2 #13 28 H3 #14 28 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.539 N2 #4 -0.900 C1 #5 0.616 C2 #6 0.114 C3 #7 0.014 C4 #8 0.109 C5 #9 0.495 C6 #10 0.061 C7 #11 -0.300 H1 #12 0.370 H2 #13 0.400 H3 #14 0.400 H4 #15 0.150 H5 #16 0.150 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 31.84138 Bond Stretching 0.82291 Angle Bending 15.47605 Out-of-Plane Bending -1.04104 Stretch-Bend -0.10114 Bond Torsion Rotatable Bonds 5.02801 Ring Bonds 1.53576 Total Torsion 6.56376 Nonbonded vdW Repulsion 18.87096 vdW Attraction -13.00842 Net vdW 5.86254 Electrostatic 4.25830 RMS gradient = 3.20E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #5 7 3 0 1.217 1.222 -0.005 0.023 12.950 O2 #2 C5 #9 7 3 0 1.232 1.222 0.010 0.094 12.950 N1 #3 C1 #5 10 3 0 1.376 1.369 0.007 0.023 5.829 N1 #3 C4 #8 10 2 0 1.361 1.362 -0.001 0.001 6.329 N1 #3 H1 #12 10 28 0 1.009 1.015 -0.006 0.016 6.663 N2 #4 C2 #6 40 2 0 1.375 1.370 0.005 0.011 6.110 N2 #4 H2 #13 40 28 0 1.022 1.018 0.004 0.007 6.576 N2 #4 H3 #14 40 28 0 1.021 1.018 0.003 0.003 6.576 C1 #5 C2 #6 3 2 1 1.505 1.468 0.037 0.421 4.565 C2 #6 C3 #7 2 2 0 1.344 1.333 0.011 0.078 9.505 C3 #7 C4 #8 2 2 1 1.443 1.430 0.013 0.059 5.310 C3 #7 C5 #9 2 3 1 1.478 1.468 0.010 0.030 4.565 C4 #8 C7 #11 2 2 0 1.333 1.333 0.000 0.000 9.505 C5 #9 C6 #10 3 1 0 1.505 1.492 0.013 0.053 4.190 C6 #10 H6 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #10 H7 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #10 H8 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #11 H4 #15 2 5 0 1.086 1.083 0.003 0.003 5.170 C7 #11 H5 #16 2 5 0 1.084 1.083 0.001 0.000 5.170 TOTAL BOND STRAIN ENERGY = 0.8229 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 C4 3 10 2 0 111.530 120.703 -9.173 1.963 1.000 C1 N1 #3 H1 3 10 28 0 122.045 120.277 1.768 0.039 0.575 C4 N1 #3 H1 2 10 28 0 126.340 118.553 7.787 0.802 0.638 C2 N2 #4 H2 2 40 28 0 111.928 111.053 0.875 0.013 0.767 C2 N2 #4 H3 2 40 28 0 111.438 111.053 0.385 0.002 0.767 H2 N2 #4 H3 28 40 28 0 112.822 109.160 3.662 0.160 0.560 O1 C1 #5 N1 7 3 10 0 127.678 127.152 0.526 0.005 0.907 O1 C1 #5 C2 7 3 2 1 126.038 122.623 3.415 0.234 0.936 N1 C1 #5 C2 10 3 2 1 106.274 111.721 -5.447 0.703 1.042 N2 C2 #6 C1 40 2 3 1 122.150 116.408 5.742 0.710 1.024 N2 C2 #6 C3 40 2 2 0 132.998 126.830 6.168 0.617 0.773 C1 C2 #6 C3 3 2 2 1 104.846 111.297 -6.451 0.520 0.545 C2 C3 #7 C4 2 2 2 1 111.578 121.550 -9.972 1.742 0.747 C2 C3 #7 C5 2 2 3 1 120.952 111.297 9.655 1.039 0.545 C4 C3 #7 C5 2 2 3 2 127.463 118.456 9.007 1.488 0.893 N1 C4 #8 C3 10 2 2 1 105.745 117.324 -11.579 3.260 1.026 N1 C4 #8 C7 10 2 2 0 123.279 120.828 2.451 0.130 1.003 C3 C4 #8 C7 2 2 2 1 130.950 121.550 9.400 1.352 0.747 O2 C5 #9 C3 7 3 2 1 120.334 122.623 -2.289 0.109 0.936 O2 C5 #9 C6 7 3 1 0 121.104 124.410 -3.306 0.230 0.938 C3 C5 #9 C6 2 3 1 1 118.553 116.853 1.700 0.069 1.106 C5 C6 #10 H6 3 1 5 0 111.302 108.385 2.918 0.119 0.650 C5 C6 #10 H7 3 1 5 0 108.935 108.385 0.550 0.004 0.650 C5 C6 #10 H8 3 1 5 0 109.574 108.385 1.189 0.020 0.650 H6 C6 #10 H7 5 1 5 0 107.557 108.836 -1.279 0.019 0.516 H6 C6 #10 H8 5 1 5 0 109.746 108.836 0.910 0.009 0.516 H7 C6 #10 H8 5 1 5 0 109.690 108.836 0.854 0.008 0.516 C4 C7 #11 H4 2 2 5 0 121.249 121.004 0.245 0.001 0.535 C4 C7 #11 H5 2 2 5 0 122.441 121.004 1.437 0.024 0.535 H4 C7 #11 H5 5 2 5 0 116.302 119.523 -3.221 0.085 0.365 TOTAL ANGLE STRAIN ENERGY = 15.4761 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 C4 3 10 2 0 111.530 -9.173 0.007 -0.051 0.300 C4 N1 #3 C1 2 10 3 0 111.530 -9.173 -0.001 0.010 0.300 C1 N1 #3 H1 3 10 28 0 122.045 1.768 0.007 0.005 0.137 H1 N1 #3 C1 28 10 3 0 122.045 1.768 -0.006 -0.002 0.066 C4 N1 #3 H1 2 10 28 0 126.340 7.787 -0.001 -0.008 0.300 H1 N1 #3 C4 28 10 2 0 126.340 7.787 -0.006 -0.011 0.100 C2 N2 #4 H2 2 40 28 0 111.928 0.875 0.005 0.004 0.342 H2 N2 #4 C2 28 40 2 0 111.928 0.875 0.004 0.001 0.156 C2 N2 #4 H3 2 40 28 0 111.438 0.385 0.005 0.002 0.342 H3 N2 #4 C2 28 40 2 0 111.438 0.385 0.003 0.000 0.156 H2 N2 #4 H3 28 40 28 0 112.822 3.662 0.004 0.003 0.094 H3 N2 #4 H2 28 40 28 0 112.822 3.662 0.003 0.002 0.094 O1 C1 #5 N1 7 3 10 0 127.678 0.526 -0.005 -0.005 0.771 N1 C1 #5 O1 10 3 7 0 127.678 0.526 0.007 0.003 0.353 O1 C1 #5 C2 7 3 2 1 126.038 3.415 -0.005 -0.034 0.794 C2 C1 #5 O1 2 3 7 1 126.038 3.415 0.037 0.068 0.214 N1 C1 #5 C2 10 3 2 1 106.274 -5.447 0.007 -0.061 0.600 C2 C1 #5 N1 2 3 10 1 106.274 -5.447 0.037 -0.151 0.298 N2 C2 #6 C1 40 2 3 1 122.150 5.742 0.005 0.021 0.300 C1 C2 #6 N2 3 2 40 1 122.150 5.742 0.037 0.161 0.300 N2 C2 #6 C3 40 2 2 0 132.998 6.168 0.005 0.030 0.390 C3 C2 #6 N2 2 2 40 0 132.998 6.168 0.011 0.048 0.289 C1 C2 #6 C3 3 2 2 2 104.846 -6.451 0.037 -0.067 0.112 C3 C2 #6 C1 2 2 3 2 104.846 -6.451 0.011 -0.027 0.155 C2 C3 #7 C4 2 2 2 1 111.578 -9.972 0.011 -0.059 0.219 C4 C3 #7 C2 2 2 2 1 111.578 -9.972 0.013 -0.079 0.250 C2 C3 #7 C5 2 2 3 2 120.952 9.655 0.011 0.041 0.155 C5 C3 #7 C2 3 2 2 2 120.952 9.655 0.010 0.026 0.112 C4 C3 #7 C5 2 2 3 3 127.463 9.007 0.013 0.085 0.300 C5 C3 #7 C4 3 2 2 3 127.463 9.007 0.010 0.066 0.300 N1 C4 #8 C3 10 2 2 1 105.745 -11.579 -0.001 0.012 0.300 C3 C4 #8 N1 2 2 10 1 105.745 -11.579 0.013 -0.110 0.300 N1 C4 #8 C7 10 2 2 0 123.279 2.451 -0.001 -0.003 0.300 C7 C4 #8 N1 2 2 10 0 123.279 2.451 0.000 0.000 0.300 C3 C4 #8 C7 2 2 2 1 130.950 9.400 0.013 0.074 0.250 C7 C4 #8 C3 2 2 2 1 130.950 9.400 0.000 0.000 0.219 O2 C5 #9 C3 7 3 2 1 120.334 -2.289 0.010 -0.046 0.794 C3 C5 #9 O2 2 3 7 1 120.334 -2.289 0.010 -0.012 0.214 O2 C5 #9 C6 7 3 1 0 121.104 -3.306 0.010 -0.072 0.856 C6 C5 #9 O2 1 3 7 0 121.104 -3.306 0.013 -0.017 0.154 C3 C5 #9 C6 2 3 1 2 118.553 1.700 0.010 0.017 0.409 C6 C5 #9 C3 1 3 2 2 118.553 1.700 0.013 0.014 0.246 C5 C6 #10 H6 3 1 5 0 111.302 2.918 0.013 0.015 0.157 H6 C6 #10 C5 5 1 3 0 111.302 2.918 0.000 0.000 0.115 C5 C6 #10 H7 3 1 5 0 108.935 0.550 0.013 0.003 0.157 H7 C6 #10 C5 5 1 3 0 108.935 0.550 0.001 0.000 0.115 C5 C6 #10 H8 3 1 5 0 109.574 1.189 0.013 0.006 0.157 H8 C6 #10 C5 5 1 3 0 109.574 1.189 0.000 0.000 0.115 H6 C6 #10 H7 5 1 5 0 107.557 -1.279 0.000 0.000 0.115 H7 C6 #10 H6 5 1 5 0 107.557 -1.279 0.001 0.000 0.115 H6 C6 #10 H8 5 1 5 0 109.746 0.910 0.000 0.000 0.115 H8 C6 #10 H6 5 1 5 0 109.746 0.910 0.000 0.000 0.115 H7 C6 #10 H8 5 1 5 0 109.690 0.854 0.001 0.000 0.115 H8 C6 #10 H7 5 1 5 0 109.690 0.854 0.000 0.000 0.115 C4 C7 #11 H4 2 2 5 0 121.249 0.245 0.000 0.000 0.207 H4 C7 #11 C4 5 2 2 0 121.249 0.245 0.003 0.000 0.157 C4 C7 #11 H5 2 2 5 0 122.441 1.437 0.000 0.000 0.207 H5 C7 #11 C4 5 2 2 0 122.441 1.437 0.001 0.001 0.157 H4 C7 #11 H5 5 2 5 0 116.302 -3.221 0.003 -0.003 0.140 H5 C7 #11 H4 5 2 5 0 116.302 -3.221 0.001 -0.001 0.140 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1011 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 H1 #12 3 10 2 28 2.673 -0.003 -0.020 C1 N1 H1 C4 #8 3 10 28 2 -2.934 -0.004 -0.020 C4 N1 H1 C1 #5 2 10 28 3 3.088 -0.004 -0.020 C2 N2 H2 H3 #14 2 40 28 28 -47.690 -0.349 -0.007 C2 N2 H3 H2 #13 2 40 28 28 47.477 -0.346 -0.007 H2 N2 H3 C2 #6 28 40 28 2 -48.098 -0.355 -0.007 O1 C1 N1 C2 #6 7 3 10 2 -1.045 0.003 0.116 O1 C1 C2 N1 #3 7 3 2 10 1.023 0.003 0.116 N1 C1 C2 O1 #1 10 3 2 7 -0.862 0.002 0.116 N2 C2 C1 C3 #7 40 2 3 2 -0.723 0.000 0.020 N2 C2 C3 C1 #5 40 2 2 3 0.837 0.000 0.020 C1 C2 C3 N2 #4 3 2 2 40 -0.633 0.000 0.020 C2 C3 C4 C5 #9 2 2 2 3 0.775 0.000 0.020 C2 C3 C5 C4 #8 2 2 3 2 -0.841 0.000 0.020 C4 C3 C5 C2 #6 2 2 3 2 0.908 0.000 0.020 N1 C4 C3 C7 #11 10 2 2 2 1.399 0.001 0.020 N1 C4 C7 C3 #7 10 2 2 2 -1.611 0.001 0.020 C3 C4 C7 N1 #3 2 2 2 10 1.783 0.001 0.020 O2 C5 C3 C6 #10 7 3 2 1 0.900 0.002 0.138 O2 C5 C6 C3 #7 7 3 1 2 -0.907 0.002 0.138 C3 C5 C6 O2 #2 2 3 1 7 0.884 0.002 0.138 C4 C7 H4 H5 #16 2 2 5 5 -0.863 0.000 0.006 C4 C7 H5 H4 #15 2 2 5 5 0.875 0.000 0.006 H4 C7 H5 C4 #8 5 2 5 2 -0.823 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0410 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #5 N1 #3 C4 7 3 10 2 0 177.205 0.014 0.000 6.000 0.000 O1 C1 #5 N1 #3 H1 7 3 10 28 0 0.359 0.981 1.435 4.975 -0.454 O1 C1 #5 C2 #6 N2 7 3 2 40 1 1.630 0.002 0.000 2.500 0.000 O1 C1 #5 C2 #6 C3 7 3 2 2 1 -177.622 0.004 0.362 1.978 0.000 O2 C5 #9 C3 #7 C2 7 3 2 2 1 -46.770 1.355 0.362 1.978 0.000 O2 C5 #9 C3 #7 C4 7 3 2 2 1 134.289 1.068 0.362 1.978 0.000 O2 C5 #9 C6 #10 H6 7 3 1 5 0 161.258 -0.059 0.659 -1.407 0.308 O2 C5 #9 C6 #10 H7 7 3 1 5 0 42.829 -0.021 0.659 -1.407 0.308 O2 C5 #9 C6 #10 H8 7 3 1 5 0 -77.173 -0.877 0.659 -1.407 0.308 N1 C1 #5 C2 #6 N2 10 3 2 40 1 -179.435 0.000 0.000 2.500 0.000 N1 C1 #5 C2 #6 C3 10 3 2 2 1 1.313 0.475 0.095 1.583 0.380 N1 C4 #8 C3 #7 C2 10 2 2 2 1 -0.498 0.000 0.000 1.800 0.000 N1 C4 #8 C3 #7 C5 10 2 2 3 1 178.525 0.001 0.000 1.800 0.000 N1 C4 #8 C7 #11 H4 10 2 2 5 0 -1.093 0.004 0.000 12.000 0.000 N1 C4 #8 C7 #11 H5 10 2 2 5 0 177.884 0.016 0.000 12.000 0.000 N2 C2 #6 C3 #7 C4 40 2 2 2 0 -179.634 0.000 0.000 12.000 0.000 N2 C2 #6 C3 #7 C5 40 2 2 3 0 1.271 0.006 0.000 12.000 0.000 C1 N1 #3 C4 #8 C3 3 10 2 2 2 1.401 0.004 0.000 6.000 0.000 C1 N1 #3 C4 #8 C7 3 10 2 2 0 -176.925 0.017 0.000 6.000 0.000 C1 C2 #6 N2 #4 H2 3 2 40 28 2 -151.480 0.821 0.000 3.600 0.000 C1 C2 #6 N2 #4 H3 3 2 40 28 2 -24.087 0.600 0.000 3.600 0.000 C1 C2 #6 C3 #7 C4 3 2 2 2 0 -0.500 0.001 0.000 12.000 0.000 C1 C2 #6 C3 #7 C5 3 2 2 3 0 -179.595 0.001 0.000 12.000 0.000 C2 C1 #5 N1 #3 C4 2 3 10 2 2 -1.707 0.005 0.000 6.000 0.000 C2 C1 #5 N1 #3 H1 2 3 10 28 2 -178.552 0.005 -0.287 7.142 0.120 C2 C3 #7 C4 #8 C7 2 2 2 2 1 177.649 0.006 0.094 1.621 0.877 C2 C3 #7 C5 #9 C6 2 2 3 1 1 132.205 0.360 -0.325 1.553 -0.487 C3 C2 #6 N2 #4 H2 2 2 40 28 0 27.531 0.503 0.000 3.756 -0.530 C3 C2 #6 N2 #4 H3 2 2 40 28 0 154.925 0.477 0.000 3.756 -0.530 C3 C4 #8 N1 #3 H1 2 2 10 28 2 178.082 0.007 0.000 6.000 0.000 C3 C4 #8 C7 #11 H4 2 2 2 5 0 -178.961 0.004 0.000 12.000 0.000 C3 C4 #8 C7 #11 H5 2 2 2 5 0 0.016 0.000 0.000 12.000 0.000 C3 C5 #9 C6 #10 H6 2 3 1 5 2 -17.709 0.092 0.000 0.000 0.115 C3 C5 #9 C6 #10 H7 2 3 1 5 2 -136.138 0.096 0.000 0.000 0.115 C3 C5 #9 C6 #10 H8 2 3 1 5 2 103.859 0.096 0.000 0.000 0.115 C4 C3 #7 C5 #9 C6 2 2 3 1 1 -46.735 0.493 -0.325 1.553 -0.487 C5 C3 #7 C4 #8 C7 3 2 2 2 1 -3.327 0.006 0.000 1.800 0.000 C7 C4 #8 N1 #3 H1 2 2 10 28 0 -0.244 0.000 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.5638 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 15.149 5.863 18.871 -13.008 4.258 5.028 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 O1 #1 2.958 0.453 1.068 -0.615 42.469 3.717 0.070 N2 #4 O2 #2 3.070 0.225 0.709 -0.484 54.597 3.717 0.070 N2 #4 N1 #3 3.613 -0.051 0.183 -0.234 32.982 3.890 0.072 C1 #5 O2 #2 4.309 -0.043 0.012 -0.055 -26.730 3.776 0.066 C2 #6 O2 #2 2.928 0.989 1.789 -0.800 -5.454 3.916 0.061 C3 #7 O1 #1 3.434 0.023 0.309 -0.286 -0.587 3.916 0.061 C4 #8 O1 #1 3.439 0.020 0.304 -0.284 -4.435 3.916 0.061 C4 #8 O2 #2 3.607 -0.037 0.171 -0.208 -4.232 3.916 0.061 C4 #8 N2 #4 3.663 -0.022 0.242 -0.264 -6.581 4.055 0.068 C5 #9 N1 #3 3.675 -0.052 0.166 -0.219 -17.822 3.938 0.070 C5 #9 N2 #4 3.053 0.685 1.411 -0.726 -35.731 3.938 0.070 C5 #9 C1 #5 3.689 -0.046 0.178 -0.224 20.282 3.984 0.068 C6 #10 N1 #3 4.445 -0.047 0.013 -0.061 -2.429 3.914 0.070 C6 #10 N2 #4 4.313 -0.054 0.020 -0.074 -4.179 3.914 0.070 C6 #10 C2 #6 3.670 -0.018 0.246 -0.263 0.467 4.075 0.067 C6 #10 C4 #8 3.231 0.460 1.060 -0.600 0.505 4.075 0.067 C7 #11 O2 #2 4.247 -0.050 0.021 -0.071 13.216 3.916 0.061 C7 #11 C1 #5 3.532 0.062 0.413 -0.350 -12.840 4.095 0.067 C7 #11 C2 #6 3.604 0.073 0.436 -0.363 -2.339 4.193 0.068 C7 #11 C5 #9 3.220 0.529 1.165 -0.637 -11.301 4.095 0.067 C7 #11 C6 #10 3.363 0.218 0.681 -0.463 -1.780 4.075 0.067 H1 #12 C2 #6 3.277 -0.030 0.051 -0.080 3.169 3.403 0.031 H1 #12 C3 #7 3.220 -0.027 0.063 -0.090 0.406 3.403 0.031 H1 #12 C7 #11 2.707 0.205 0.482 -0.276 -10.027 3.403 0.031 H2 #13 O2 #2 2.423 -0.019 0.021 -0.040 -30.618 2.443 0.019 H2 #13 C1 #5 3.345 -0.032 0.027 -0.060 18.066 3.299 0.033 H2 #13 C3 #7 2.712 0.199 0.471 -0.273 0.519 3.403 0.031 H2 #13 C5 #9 2.790 0.059 0.254 -0.195 23.130 3.299 0.033 H3 #14 C1 #5 2.610 0.234 0.533 -0.299 23.054 3.299 0.033 H3 #14 C3 #7 3.265 -0.029 0.053 -0.082 0.433 3.403 0.031 H4 #15 N1 #3 2.651 0.513 0.915 -0.403 -7.454 3.563 0.030 H4 #15 C3 #7 3.485 -0.014 0.071 -0.085 0.152 3.793 0.025 H4 #15 H1 #12 2.566 -0.012 0.061 -0.073 7.044 2.792 0.021 H5 #16 N1 #3 3.361 -0.025 0.062 -0.087 -5.904 3.563 0.030 H5 #16 C3 #7 2.865 0.348 0.650 -0.302 0.185 3.793 0.025 H5 #16 C5 #9 3.035 0.069 0.245 -0.177 7.986 3.633 0.027 H5 #16 C6 #10 2.849 0.199 0.455 -0.256 1.048 3.599 0.028 H6 #17 O2 #2 3.261 -0.036 0.039 -0.075 0.000 3.280 0.036 H6 #17 C2 #6 3.703 -0.024 0.033 -0.057 0.000 3.793 0.025 H6 #17 C3 #7 2.648 0.896 1.397 -0.501 0.000 3.793 0.025 H6 #17 C4 #8 2.992 0.185 0.414 -0.229 0.000 3.793 0.025 H6 #17 C7 #11 3.067 0.121 0.316 -0.195 0.000 3.793 0.025 H6 #17 H5 #16 2.719 -0.012 0.065 -0.077 0.000 2.970 0.022 H7 #18 O2 #2 2.611 0.234 0.552 -0.318 0.000 3.280 0.036 H7 #18 C3 #7 3.359 0.003 0.111 -0.109 0.000 3.793 0.025 H8 #19 O2 #2 2.825 0.036 0.227 -0.191 0.000 3.280 0.036 H8 #19 C3 #7 3.167 0.062 0.221 -0.159 0.000 3.793 0.025 H8 #19 C4 #8 3.548 -0.019 0.057 -0.076 0.000 3.793 0.025 H8 #19 C7 #11 3.306 0.014 0.134 -0.120 0.000 3.793 0.025 H8 #19 H5 #16 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-ACETYL-3-AMINO-2-IMINO-5-METHYLENE-2,5-DIHYDROFURAN 981051409 New Structure Name/Conformational Index: DADLEZ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=C C1 #2 C=N C2 #3 C=C C3 #4 C=C C4 #5 C=C N1 #6 N=C N2 #7 NC=C C5 #8 C=OR O2 #9 O=CR C6 #10 C=C C7 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HNCC H5 #16 HNCC H6 #17 HC H7 #18 HC H8 #19 HN=C OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C1 #2 3 C2 #3 2 C3 #4 2 C4 #5 2 N1 #6 9 N2 #7 40 C5 #8 3 O2 #9 7 C6 #10 2 C7 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 28 H5 #16 28 H6 #17 5 H7 #18 5 H8 #19 27 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 N1 #6 0.000 N2 #7 0.000 C5 #8 0.000 O2 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.227 C1 #2 0.586 C2 #3 0.114 C3 #4 0.014 C4 #5 0.077 N1 #6 -0.850 N2 #7 -0.900 C5 #8 0.495 O2 #9 -0.570 C6 #10 -0.300 C7 #11 0.061 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.400 H5 #16 0.400 H6 #17 0.150 H7 #18 0.150 H8 #19 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.20452 Bond Stretching 0.41758 Angle Bending 11.49934 Out-of-Plane Bending -1.03164 Stretch-Bend 0.05528 Bond Torsion Rotatable Bonds 5.24732 Ring Bonds -0.04454 Total Torsion 5.20278 Nonbonded vdW Repulsion 18.78866 vdW Attraction -12.89194 Net vdW 5.89672 Electrostatic 17.16446 RMS gradient = 3.70E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 6 3 0 1.364 1.355 0.009 0.030 5.801 O1 #1 C4 #5 6 2 0 1.392 1.373 0.019 0.141 5.520 C1 #2 C2 #3 3 2 1 1.478 1.468 0.010 0.031 4.565 C1 #2 N1 #6 3 9 0 1.286 1.290 -0.004 0.009 10.077 C2 #3 C3 #4 2 2 0 1.329 1.333 -0.004 0.014 9.505 C2 #3 N2 #7 2 40 0 1.373 1.370 0.003 0.003 6.110 C3 #4 C4 #5 2 2 1 1.427 1.430 -0.003 0.004 5.310 C3 #4 C5 #8 2 3 1 1.476 1.468 0.008 0.021 4.565 C4 #5 C6 #10 2 2 0 1.336 1.333 0.003 0.006 9.505 N1 #6 H8 #19 9 27 0 1.026 1.026 0.000 0.000 6.230 N2 #7 H4 #15 40 28 0 1.021 1.018 0.003 0.005 6.576 N2 #7 H5 #16 40 28 0 1.022 1.018 0.004 0.007 6.576 C5 #8 O2 #9 3 7 0 1.232 1.222 0.010 0.089 12.950 C5 #8 C7 #11 3 1 0 1.506 1.492 0.014 0.054 4.190 C6 #10 H6 #17 2 5 0 1.084 1.083 0.001 0.000 5.170 C6 #10 H7 #18 2 5 0 1.086 1.083 0.003 0.004 5.170 C7 #11 H1 #12 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #11 H2 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #11 H3 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.4176 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 3 6 2 0 104.013 98.438 5.575 0.439 0.671 O1 C1 #2 C2 6 3 2 1 112.211 106.510 5.701 0.638 0.932 O1 C1 #2 N1 6 3 9 0 121.133 119.478 1.655 0.076 1.275 C2 C1 #2 N1 2 3 9 1 126.652 122.253 4.399 0.342 0.831 C1 C2 #3 C3 3 2 2 1 103.641 111.297 -7.656 0.738 0.545 C1 C2 #3 N2 3 2 40 1 122.304 116.408 5.896 0.748 1.024 C3 C2 #3 N2 2 2 40 0 134.047 126.830 7.217 0.838 0.773 C2 C3 #4 C4 2 2 2 1 110.191 121.550 -11.359 2.280 0.747 C2 C3 #4 C5 2 2 3 1 121.507 111.297 10.210 1.157 0.545 C4 C3 #4 C5 2 2 3 2 128.294 118.456 9.838 1.765 0.893 O1 C4 #5 C3 6 2 2 1 109.863 114.538 -4.675 0.596 1.204 O1 C4 #5 C6 6 2 2 0 120.812 121.267 -0.455 0.005 1.117 C3 C4 #5 C6 2 2 2 1 129.285 121.550 7.735 0.927 0.747 C1 N1 #6 H8 3 9 27 0 107.128 108.779 -1.651 0.049 0.818 C2 N2 #7 H4 2 40 28 0 112.212 111.053 1.159 0.022 0.767 C2 N2 #7 H5 2 40 28 0 110.976 111.053 -0.077 0.000 0.767 H4 N2 #7 H5 28 40 28 0 113.030 109.160 3.870 0.179 0.560 C3 C5 #8 O2 2 3 7 1 120.283 122.623 -2.340 0.114 0.936 C3 C5 #8 C7 2 3 1 1 118.544 116.853 1.691 0.069 1.106 O2 C5 #8 C7 7 3 1 0 121.165 124.410 -3.245 0.221 0.938 C4 C6 #10 H6 2 2 5 0 123.075 121.004 2.071 0.050 0.535 C4 C6 #10 H7 2 2 5 0 120.127 121.004 -0.877 0.009 0.535 H6 C6 #10 H7 5 2 5 0 116.790 119.523 -2.733 0.061 0.365 C5 C7 #11 H1 3 1 5 0 111.304 108.385 2.919 0.119 0.650 C5 C7 #11 H2 3 1 5 0 108.938 108.385 0.553 0.004 0.650 C5 C7 #11 H3 3 1 5 0 109.555 108.385 1.170 0.019 0.650 H1 C7 #11 H2 5 1 5 0 107.602 108.836 -1.234 0.017 0.516 H1 C7 #11 H3 5 1 5 0 109.673 108.836 0.837 0.008 0.516 H2 C7 #11 H3 5 1 5 0 109.735 108.836 0.899 0.009 0.516 TOTAL ANGLE STRAIN ENERGY = 11.4993 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 3 6 2 0 104.013 5.575 0.009 0.006 0.052 C4 O1 #1 C1 2 6 3 0 104.013 5.575 0.019 -0.061 -0.228 O1 C1 #2 C2 6 3 2 1 112.211 5.701 0.009 0.058 0.473 C2 C1 #2 O1 2 3 6 1 112.211 5.701 0.010 0.060 0.429 O1 C1 #2 N1 6 3 9 0 121.133 1.655 0.009 0.011 0.300 N1 C1 #2 O1 9 3 6 0 121.133 1.655 -0.004 -0.004 0.300 C2 C1 #2 N1 2 3 9 1 126.652 4.399 0.010 0.025 0.227 N1 C1 #2 C2 9 3 2 1 126.652 4.399 -0.004 -0.024 0.610 C1 C2 #3 C3 3 2 2 2 103.641 -7.656 0.010 -0.021 0.112 C3 C2 #3 C1 2 2 3 2 103.641 -7.656 -0.004 0.013 0.155 C1 C2 #3 N2 3 2 40 1 122.304 5.896 0.010 0.043 0.300 N2 C2 #3 C1 40 2 3 1 122.304 5.896 0.003 0.011 0.300 C3 C2 #3 N2 2 2 40 0 134.047 7.217 -0.004 -0.023 0.289 N2 C2 #3 C3 40 2 2 0 134.047 7.217 0.003 0.018 0.390 C2 C3 #4 C4 2 2 2 1 110.191 -11.359 -0.004 0.028 0.219 C4 C3 #4 C2 2 2 2 1 110.191 -11.359 -0.003 0.023 0.250 C2 C3 #4 C5 2 2 3 2 121.507 10.210 -0.004 -0.018 0.155 C5 C3 #4 C2 3 2 2 2 121.507 10.210 0.008 0.023 0.112 C4 C3 #4 C5 2 2 3 3 128.294 9.838 -0.003 -0.024 0.300 C5 C3 #4 C4 3 2 2 3 128.294 9.838 0.008 0.059 0.300 O1 C4 #5 C3 6 2 2 1 109.863 -4.675 0.019 -0.068 0.300 C3 C4 #5 O1 2 2 6 1 109.863 -4.675 -0.003 0.011 0.300 O1 C4 #5 C6 6 2 2 0 120.812 -0.455 0.019 -0.013 0.576 C6 C4 #5 O1 2 2 6 0 120.812 -0.455 0.003 0.000 0.118 C3 C4 #5 C6 2 2 2 1 129.285 7.735 -0.003 -0.015 0.250 C6 C4 #5 C3 2 2 2 1 129.285 7.735 0.003 0.012 0.219 C1 N1 #6 H8 3 9 27 0 107.128 -1.651 -0.004 0.007 0.464 H8 N1 #6 C1 27 9 3 0 107.128 -1.651 0.000 0.000 0.222 C2 N2 #7 H4 2 40 28 0 112.212 1.159 0.003 0.002 0.342 H4 N2 #7 C2 28 40 2 0 112.212 1.159 0.003 0.001 0.156 C2 N2 #7 H5 2 40 28 0 110.976 -0.077 0.003 0.000 0.342 H5 N2 #7 C2 28 40 2 0 110.976 -0.077 0.004 0.000 0.156 H4 N2 #7 H5 28 40 28 0 113.030 3.870 0.003 0.003 0.094 H5 N2 #7 H4 28 40 28 0 113.030 3.870 0.004 0.004 0.094 C3 C5 #8 O2 2 3 7 1 120.283 -2.340 0.008 -0.010 0.214 O2 C5 #8 C3 7 3 2 1 120.283 -2.340 0.010 -0.046 0.794 C3 C5 #8 C7 2 3 1 2 118.544 1.691 0.008 0.014 0.409 C7 C5 #8 C3 1 3 2 2 118.544 1.691 0.014 0.014 0.246 O2 C5 #8 C7 7 3 1 0 121.165 -3.245 0.010 -0.069 0.856 C7 C5 #8 O2 1 3 7 0 121.165 -3.245 0.014 -0.017 0.154 C4 C6 #10 H6 2 2 5 0 123.075 2.071 0.003 0.003 0.207 H6 C6 #10 C4 5 2 2 0 123.075 2.071 0.001 0.000 0.157 C4 C6 #10 H7 2 2 5 0 120.127 -0.877 0.003 -0.001 0.207 H7 C6 #10 C4 5 2 2 0 120.127 -0.877 0.003 -0.001 0.157 H6 C6 #10 H7 5 2 5 0 116.790 -2.733 0.001 -0.001 0.140 H7 C6 #10 H6 5 2 5 0 116.790 -2.733 0.003 -0.003 0.140 C5 C7 #11 H1 3 1 5 0 111.304 2.919 0.014 0.016 0.157 H1 C7 #11 C5 5 1 3 0 111.304 2.919 0.000 0.000 0.115 C5 C7 #11 H2 3 1 5 0 108.938 0.553 0.014 0.003 0.157 H2 C7 #11 C5 5 1 3 0 108.938 0.553 0.001 0.000 0.115 C5 C7 #11 H3 3 1 5 0 109.555 1.170 0.014 0.006 0.157 H3 C7 #11 C5 5 1 3 0 109.555 1.170 0.000 0.000 0.115 H1 C7 #11 H2 5 1 5 0 107.602 -1.234 0.000 0.000 0.115 H2 C7 #11 H1 5 1 5 0 107.602 -1.234 0.001 0.000 0.115 H1 C7 #11 H3 5 1 5 0 109.673 0.837 0.000 0.000 0.115 H3 C7 #11 H1 5 1 5 0 109.673 0.837 0.000 0.000 0.115 H2 C7 #11 H3 5 1 5 0 109.735 0.899 0.001 0.000 0.115 H3 C7 #11 H2 5 1 5 0 109.735 0.899 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0553 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 N1 #6 6 3 2 9 0.524 0.001 0.130 O1 C1 N1 C2 #3 6 3 9 2 -0.566 0.001 0.130 C2 C1 N1 O1 #1 2 3 9 6 0.604 0.001 0.130 C1 C2 C3 N2 #7 3 2 2 40 0.765 0.000 0.020 C1 C2 N2 C3 #4 3 2 40 2 -0.880 0.000 0.020 C3 C2 N2 C1 #2 2 2 40 3 1.034 0.000 0.020 C2 C3 C4 C5 #8 2 2 2 3 -0.817 0.000 0.020 C2 C3 C5 C4 #5 2 2 3 2 0.900 0.000 0.020 C4 C3 C5 C2 #3 2 2 3 2 -0.977 0.000 0.020 O1 C4 C3 C6 #10 6 2 2 2 -1.798 0.001 0.020 O1 C4 C6 C3 #4 6 2 2 2 1.969 0.002 0.020 C3 C4 C6 O1 #1 2 2 2 6 -2.185 0.002 0.020 C2 N2 H4 H5 #16 2 40 28 28 47.777 -0.350 -0.007 C2 N2 H5 H4 #15 2 40 28 28 -47.243 -0.342 -0.007 H4 N2 H5 C2 #3 28 40 28 2 48.155 -0.356 -0.007 C3 C5 O2 C7 #11 2 3 7 1 0.852 0.002 0.138 C3 C5 C7 O2 #9 2 3 1 7 -0.838 0.002 0.138 O2 C5 C7 C3 #4 7 3 1 2 0.860 0.002 0.138 C4 C6 H6 H7 #18 2 2 5 5 -0.966 0.000 0.006 C4 C6 H7 H6 #17 2 2 5 5 0.935 0.000 0.006 H6 C6 H7 C4 #5 5 2 5 2 -0.906 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0316 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 C2 #3 C3 6 3 2 2 1 -2.393 -0.140 -0.143 1.466 0.000 O1 C1 #2 C2 #3 N2 6 3 2 40 1 178.512 0.002 0.000 2.500 0.000 O1 C1 #2 N1 #6 H8 6 3 9 27 0 -0.622 0.002 0.000 16.000 0.000 O1 C4 #5 C3 #4 C2 6 2 2 2 1 0.971 0.001 0.000 1.800 0.000 O1 C4 #5 C3 #4 C5 6 2 2 3 1 -177.988 0.002 0.000 1.800 0.000 O1 C4 #5 C6 #10 H6 6 2 2 5 0 -177.632 0.020 0.000 12.000 0.000 O1 C4 #5 C6 #10 H7 6 2 2 5 0 1.251 0.006 0.000 12.000 0.000 C1 O1 #1 C4 #5 C3 3 6 2 2 2 -2.369 0.006 0.000 3.600 0.000 C1 O1 #1 C4 #5 C6 3 6 2 2 0 175.538 0.009 -1.712 2.596 -0.330 C1 C2 #3 C3 #4 C4 3 2 2 2 0 0.783 0.002 0.000 12.000 0.000 C1 C2 #3 C3 #4 C5 3 2 2 3 0 179.824 0.000 0.000 12.000 0.000 C1 C2 #3 N2 #7 H4 3 2 40 28 2 149.465 0.929 0.000 3.600 0.000 C1 C2 #3 N2 #7 H5 3 2 40 28 2 21.940 0.503 0.000 3.600 0.000 C2 C1 #2 O1 #1 C4 2 3 6 2 2 2.920 0.014 0.000 5.500 0.000 C2 C1 #2 N1 #6 H8 2 3 9 27 0 -179.916 0.000 0.000 16.000 0.000 C2 C3 #4 C4 #5 C6 2 2 2 2 1 -176.706 0.012 0.094 1.621 0.877 C2 C3 #4 C5 #8 O2 2 2 3 7 1 48.116 1.398 0.362 1.978 0.000 C2 C3 #4 C5 #8 C7 2 2 3 1 1 -130.913 0.383 -0.325 1.553 -0.487 C3 C2 #3 C1 #2 N1 2 2 3 9 1 176.954 0.008 0.296 1.514 0.481 C3 C2 #3 N2 #7 H4 2 2 40 28 0 -29.311 0.626 0.000 3.756 -0.530 C3 C2 #3 N2 #7 H5 2 2 40 28 0 -156.836 0.409 0.000 3.756 -0.530 C3 C4 #5 C6 #10 H6 2 2 2 5 0 -0.176 0.000 0.000 12.000 0.000 C3 C4 #5 C6 #10 H7 2 2 2 5 0 178.708 0.006 0.000 12.000 0.000 C3 C5 #8 C7 #11 H1 2 3 1 5 2 16.620 0.095 0.000 0.000 0.115 C3 C5 #8 C7 #11 H2 2 3 1 5 2 135.108 0.098 0.000 0.000 0.115 C3 C5 #8 C7 #11 H3 2 3 1 5 2 -104.845 0.098 0.000 0.000 0.115 C4 O1 #1 C1 #2 N1 2 6 3 9 0 -176.469 0.021 0.000 5.500 0.000 C4 C3 #4 C2 #3 N2 2 2 2 40 0 179.718 0.000 0.000 12.000 0.000 C4 C3 #4 C5 #8 O2 2 2 3 7 1 -133.030 1.114 0.362 1.978 0.000 C4 C3 #4 C5 #8 C7 2 2 3 1 1 47.941 0.538 -0.325 1.553 -0.487 N1 C1 #2 C2 #3 N2 9 3 2 40 1 -2.140 0.003 0.000 2.500 0.000 N2 C2 #3 C3 #4 C5 40 2 2 3 0 -1.240 0.006 0.000 12.000 0.000 C5 C3 #4 C4 #5 C6 3 2 2 2 1 4.335 0.010 0.000 1.800 0.000 O2 C5 #8 C7 #11 H1 7 3 1 5 0 -162.400 -0.052 0.659 -1.407 0.308 O2 C5 #8 C7 #11 H2 7 3 1 5 0 -43.913 -0.058 0.659 -1.407 0.308 O2 C5 #8 C7 #11 H3 7 3 1 5 0 76.135 -0.866 0.659 -1.407 0.308 TOTAL TORSION STRAIN ENERGY = 5.2028 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 28.309 5.897 18.789 -12.892 17.164 5.247 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #6 C3 #4 3.456 0.068 0.420 -0.352 -0.870 4.015 0.066 N1 #6 C4 #5 3.406 0.110 0.496 -0.387 -4.698 4.015 0.066 N2 #7 O1 #1 3.647 -0.070 0.099 -0.168 13.744 3.742 0.071 N2 #7 C4 #5 3.621 -0.006 0.278 -0.284 -4.683 4.055 0.068 N2 #7 N1 #6 2.982 0.690 1.432 -0.742 62.833 3.841 0.072 C5 #8 O1 #1 3.743 -0.067 0.081 -0.148 -7.362 3.799 0.067 C5 #8 C1 #2 3.641 -0.035 0.209 -0.244 19.545 3.984 0.068 C5 #8 N2 #7 3.066 0.641 1.347 -0.706 -35.575 3.938 0.070 O2 #9 C1 #2 4.273 -0.045 0.013 -0.058 -25.640 3.776 0.066 O2 #9 C2 #3 2.932 0.968 1.760 -0.792 -5.446 3.916 0.061 O2 #9 C4 #5 3.592 -0.034 0.180 -0.214 -2.990 3.916 0.061 O2 #9 N2 #7 3.108 0.170 0.617 -0.447 53.940 3.717 0.070 C6 #10 C1 #2 3.447 0.137 0.547 -0.410 -12.510 4.095 0.067 C6 #10 C2 #3 3.558 0.112 0.506 -0.395 -2.369 4.193 0.068 C6 #10 N1 #6 4.616 -0.042 0.011 -0.053 18.148 4.015 0.066 C6 #10 C5 #8 3.191 0.609 1.283 -0.675 -11.403 4.095 0.067 C6 #10 O2 #9 4.204 -0.052 0.024 -0.076 13.349 3.916 0.061 C7 #11 C2 #3 3.653 -0.012 0.259 -0.271 0.469 4.075 0.067 C7 #11 C4 #5 3.241 0.437 1.025 -0.588 0.354 4.075 0.067 C7 #11 N2 #7 4.314 -0.054 0.020 -0.074 -4.178 3.914 0.070 C7 #11 C6 #10 3.361 0.221 0.687 -0.465 -1.782 4.075 0.067 H1 #12 C2 #3 3.681 -0.024 0.036 -0.060 0.000 3.793 0.025 H1 #12 C3 #4 2.644 0.910 1.415 -0.505 0.000 3.793 0.025 H1 #12 C4 #5 3.001 0.176 0.401 -0.225 0.000 3.793 0.025 H1 #12 O2 #9 3.263 -0.036 0.039 -0.075 0.000 3.280 0.036 H1 #12 C6 #10 3.073 0.117 0.309 -0.193 0.000 3.793 0.025 H2 #13 C3 #4 3.352 0.004 0.114 -0.110 0.000 3.793 0.025 H2 #13 O2 #9 2.617 0.225 0.537 -0.313 0.000 3.280 0.036 H3 #14 C3 #4 3.172 0.059 0.216 -0.157 0.000 3.793 0.025 H3 #14 C4 #5 3.573 -0.020 0.052 -0.073 0.000 3.793 0.025 H3 #14 O2 #9 2.819 0.039 0.233 -0.194 0.000 3.280 0.036 H3 #14 C6 #10 3.314 0.012 0.130 -0.118 0.000 3.793 0.025 H4 #15 C1 #2 3.314 -0.033 0.031 -0.064 17.343 3.299 0.033 H4 #15 C3 #4 2.725 0.183 0.448 -0.265 0.517 3.403 0.031 H4 #15 C5 #8 2.833 0.036 0.212 -0.176 22.784 3.299 0.033 H4 #15 O2 #9 2.489 -0.019 0.015 -0.034 -29.825 2.443 0.019 H5 #16 C1 #2 2.579 0.283 0.607 -0.323 22.191 3.299 0.033 H5 #16 C3 #4 3.253 -0.029 0.055 -0.084 0.434 3.403 0.031 H5 #16 N1 #6 2.611 -0.017 0.014 -0.031 -42.423 2.561 0.018 H6 #17 O1 #1 3.376 -0.035 0.029 -0.064 -2.472 3.325 0.035 H6 #17 C3 #4 2.837 0.396 0.718 -0.322 0.186 3.793 0.025 H6 #17 C5 #8 3.002 0.088 0.277 -0.190 8.072 3.633 0.027 H6 #17 C7 #11 2.854 0.194 0.447 -0.253 1.046 3.599 0.028 H6 #17 H1 #12 2.741 -0.014 0.059 -0.073 0.000 2.970 0.022 H6 #17 H3 #14 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H7 #18 O1 #1 2.607 0.291 0.633 -0.342 -3.187 3.325 0.035 H7 #18 C1 #2 3.901 -0.024 0.011 -0.034 7.384 3.633 0.027 H7 #18 C3 #4 3.454 -0.011 0.079 -0.090 0.154 3.793 0.025 H8 #19 O1 #1 2.301 -0.014 0.046 -0.060 -9.605 2.469 0.019 H8 #19 C2 #3 3.286 -0.030 0.049 -0.079 3.417 3.403 0.031 H8 #19 C4 #5 3.630 -0.027 0.014 -0.041 2.769 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-METHYL-1-P-TOLYL-TRIAZENE 981051409 New Structure Name/Conformational Index: DAFKIE RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CR C8 #8 CR N1 #9 N=N N2 #10 N=N N3 #11 NN=N H2 #12 HC H3 #13 HC H5 #14 HC H6 #15 HC H71 #16 HC H72 #17 HC H73 #18 HC H81 #19 HC H82 #20 HC H83 #21 HC H31 #22 HNNN OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 1 C8 #8 1 N1 #9 9 N2 #10 9 N3 #11 10 H2 #12 5 H3 #13 5 H5 #14 5 H6 #15 5 H71 #16 5 H72 #17 5 H73 #18 5 H81 #19 5 H82 #20 5 H83 #21 5 H31 #22 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N1 #9 0.000 N2 #10 0.000 N3 #11 0.000 H2 #12 0.000 H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H31 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.179 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.143 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.143 C8 #8 0.300 N1 #9 -0.179 N2 #10 -0.062 N3 #11 -0.608 H2 #12 0.150 H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H31 #22 0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 18.68793 Bond Stretching 1.69323 Angle Bending 1.92360 Out-of-Plane Bending -1.45019 Stretch-Bend 0.03463 Bond Torsion Rotatable Bonds 4.01627 Ring Bonds 0.06438 Total Torsion 4.08064 Nonbonded vdW Repulsion 37.78563 vdW Attraction -17.74846 Net vdW 20.03717 Electrostatic -7.63116 RMS gradient = 2.49E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.398 1.374 0.024 0.218 5.573 C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.244 5.573 C1 #1 N1 #9 37 9 1 1.405 1.393 0.012 0.057 5.529 C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.217 5.573 C2 #2 H2 #12 37 5 0 1.087 1.084 0.003 0.003 5.306 C3 #3 C4 #4 37 37 0 1.400 1.374 0.026 0.259 5.573 C3 #3 H3 #13 37 5 0 1.088 1.084 0.004 0.005 5.306 C4 #4 C5 #5 37 37 0 1.400 1.374 0.026 0.255 5.573 C4 #4 C7 #7 37 1 0 1.500 1.486 0.014 0.069 4.957 C5 #5 C6 #6 37 37 0 1.398 1.374 0.024 0.213 5.573 C5 #5 H5 #14 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #6 H6 #15 37 5 0 1.087 1.084 0.003 0.003 5.306 C7 #7 H71 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #7 H72 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #7 H73 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #8 N3 #11 1 10 0 1.446 1.436 0.010 0.034 4.664 C8 #8 H81 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #8 H82 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #8 H83 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 N1 #9 N2 #10 9 9 0 1.247 1.243 0.004 0.008 7.256 N2 #10 N3 #11 9 10 0 1.365 1.347 0.018 0.100 4.480 N3 #11 H31 #22 10 28 0 1.015 1.015 0.000 0.000 6.663 TOTAL BOND STRAIN ENERGY = 1.6932 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.933 119.977 -1.044 0.016 0.669 C2 C1 #1 N1 37 37 9 1 119.959 121.003 -1.044 0.023 0.974 C6 C1 #1 N1 37 37 9 1 121.070 121.003 0.067 0.000 0.974 C1 C2 #2 C3 37 37 37 0 120.620 119.977 0.643 0.006 0.669 C1 C2 #2 H2 37 37 5 0 119.501 120.571 -1.070 0.014 0.563 C3 C2 #2 H2 37 37 5 0 119.877 120.571 -0.694 0.006 0.563 C2 C3 #3 C4 37 37 37 0 120.365 119.977 0.388 0.002 0.669 C2 C3 #3 H3 37 37 5 0 119.222 120.571 -1.349 0.023 0.563 C4 C3 #3 H3 37 37 5 0 120.414 120.571 -0.157 0.000 0.563 C3 C4 #4 C5 37 37 37 0 119.103 119.977 -0.874 0.011 0.669 C3 C4 #4 C7 37 37 1 0 120.428 120.419 0.009 0.000 0.803 C5 C4 #4 C7 37 37 1 0 120.419 120.419 0.000 0.000 0.803 C4 C5 #5 C6 37 37 37 0 120.340 119.977 0.363 0.002 0.669 C4 C5 #5 H5 37 37 5 0 120.454 120.571 -0.117 0.000 0.563 C6 C5 #5 H5 37 37 5 0 119.206 120.571 -1.365 0.023 0.563 C1 C6 #6 C5 37 37 37 0 120.626 119.977 0.649 0.006 0.669 C1 C6 #6 H6 37 37 5 0 119.443 120.571 -1.128 0.016 0.563 C5 C6 #6 H6 37 37 5 0 119.930 120.571 -0.641 0.005 0.563 C4 C7 #7 H71 37 1 5 0 110.894 109.491 1.403 0.027 0.627 C4 C7 #7 H72 37 1 5 0 109.987 109.491 0.496 0.003 0.627 C4 C7 #7 H73 37 1 5 0 110.897 109.491 1.406 0.027 0.627 H71 C7 #7 H72 5 1 5 0 108.880 108.836 0.044 0.000 0.516 H71 C7 #7 H73 5 1 5 0 107.228 108.836 -1.608 0.030 0.516 H72 C7 #7 H73 5 1 5 0 108.877 108.836 0.041 0.000 0.516 N3 C8 #8 H81 10 1 5 0 107.914 107.646 0.268 0.001 0.740 N3 C8 #8 H82 10 1 5 0 109.372 107.646 1.726 0.048 0.740 N3 C8 #8 H83 10 1 5 0 110.241 107.646 2.595 0.107 0.740 H81 C8 #8 H82 5 1 5 0 109.276 108.836 0.440 0.002 0.516 H81 C8 #8 H83 5 1 5 0 108.935 108.836 0.099 0.000 0.516 H82 C8 #8 H83 5 1 5 0 111.039 108.836 2.203 0.054 0.516 C1 N1 #9 N2 37 9 9 1 110.040 108.014 2.026 0.124 1.397 N1 N2 #10 N3 9 9 10 0 112.897 109.154 3.743 0.454 1.518 C8 N3 #11 N2 1 10 9 0 121.439 117.005 4.434 0.473 1.132 C8 N3 #11 H31 1 10 28 0 116.454 120.066 -3.612 0.162 0.552 N2 N3 #11 H31 9 10 28 0 110.603 114.501 -3.898 0.257 0.751 TOTAL ANGLE STRAIN ENERGY = 1.9236 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.933 -1.044 0.024 0.026 -0.411 C6 C1 #1 C2 37 37 37 0 118.933 -1.044 0.025 0.027 -0.411 C2 C1 #1 N1 37 37 9 1 119.959 -1.044 0.024 -0.019 0.300 N1 C1 #1 C2 9 37 37 1 119.959 -1.044 0.012 -0.010 0.300 C6 C1 #1 N1 37 37 9 1 121.070 0.067 0.025 0.001 0.300 N1 C1 #1 C6 9 37 37 1 121.070 0.067 0.012 0.001 0.300 C1 C2 #2 C3 37 37 37 0 120.620 0.643 0.024 -0.016 -0.411 C3 C2 #2 C1 37 37 37 0 120.620 0.643 0.024 -0.016 -0.411 C1 C2 #2 H2 37 37 5 0 119.501 -1.070 0.024 -0.016 0.250 H2 C2 #2 C1 5 37 37 0 119.501 -1.070 0.003 -0.002 0.279 C3 C2 #2 H2 37 37 5 0 119.877 -0.694 0.024 -0.010 0.250 H2 C2 #2 C3 5 37 37 0 119.877 -0.694 0.003 -0.001 0.279 C2 C3 #3 C4 37 37 37 0 120.365 0.388 0.024 -0.010 -0.411 C4 C3 #3 C2 37 37 37 0 120.365 0.388 0.026 -0.010 -0.411 C2 C3 #3 H3 37 37 5 0 119.222 -1.349 0.024 -0.020 0.250 H3 C3 #3 C2 5 37 37 0 119.222 -1.349 0.004 -0.003 0.279 C4 C3 #3 H3 37 37 5 0 120.414 -0.157 0.026 -0.003 0.250 H3 C3 #3 C4 5 37 37 0 120.414 -0.157 0.004 0.000 0.279 C3 C4 #4 C5 37 37 37 0 119.103 -0.874 0.026 0.024 -0.411 C5 C4 #4 C3 37 37 37 0 119.103 -0.874 0.026 0.023 -0.411 C3 C4 #4 C7 37 37 1 0 120.428 0.009 0.026 0.000 0.311 C7 C4 #4 C3 1 37 37 0 120.428 0.009 0.014 0.000 0.485 C5 C4 #4 C7 37 37 1 0 120.419 0.000 0.026 0.000 0.311 C7 C4 #4 C5 1 37 37 0 120.419 0.000 0.014 0.000 0.485 C4 C5 #5 C6 37 37 37 0 120.340 0.363 0.026 -0.010 -0.411 C6 C5 #5 C4 37 37 37 0 120.340 0.363 0.024 -0.009 -0.411 C4 C5 #5 H5 37 37 5 0 120.454 -0.117 0.026 -0.002 0.250 H5 C5 #5 C4 5 37 37 0 120.454 -0.117 0.004 0.000 0.279 C6 C5 #5 H5 37 37 5 0 119.206 -1.365 0.024 -0.020 0.250 H5 C5 #5 C6 5 37 37 0 119.206 -1.365 0.004 -0.003 0.279 C1 C6 #6 C5 37 37 37 0 120.626 0.649 0.025 -0.017 -0.411 C5 C6 #6 C1 37 37 37 0 120.626 0.649 0.024 -0.016 -0.411 C1 C6 #6 H6 37 37 5 0 119.443 -1.128 0.025 -0.018 0.250 H6 C6 #6 C1 5 37 37 0 119.443 -1.128 0.003 -0.002 0.279 C5 C6 #6 H6 37 37 5 0 119.930 -0.641 0.024 -0.009 0.250 H6 C6 #6 C5 5 37 37 0 119.930 -0.641 0.003 -0.001 0.279 C4 C7 #7 H71 37 1 5 0 110.894 1.403 0.014 0.014 0.287 H71 C7 #7 C4 5 1 37 0 110.894 1.403 0.002 0.001 0.074 C4 C7 #7 H72 37 1 5 0 109.987 0.496 0.014 0.005 0.287 H72 C7 #7 C4 5 1 37 0 109.987 0.496 0.001 0.000 0.074 C4 C7 #7 H73 37 1 5 0 110.897 1.406 0.014 0.014 0.287 H73 C7 #7 C4 5 1 37 0 110.897 1.406 0.002 0.001 0.074 H71 C7 #7 H72 5 1 5 0 108.880 0.044 0.002 0.000 0.115 H72 C7 #7 H71 5 1 5 0 108.880 0.044 0.001 0.000 0.115 H71 C7 #7 H73 5 1 5 0 107.228 -1.608 0.002 -0.001 0.115 H73 C7 #7 H71 5 1 5 0 107.228 -1.608 0.002 -0.001 0.115 H72 C7 #7 H73 5 1 5 0 108.877 0.041 0.001 0.000 0.115 H73 C7 #7 H72 5 1 5 0 108.877 0.041 0.002 0.000 0.115 N3 C8 #8 H81 10 1 5 0 107.914 0.268 0.010 0.002 0.261 H81 C8 #8 N3 5 1 10 0 107.914 0.268 0.000 0.000 0.043 N3 C8 #8 H82 10 1 5 0 109.372 1.726 0.010 0.012 0.261 H82 C8 #8 N3 5 1 10 0 109.372 1.726 0.000 0.000 0.043 N3 C8 #8 H83 10 1 5 0 110.241 2.595 0.010 0.017 0.261 H83 C8 #8 N3 5 1 10 0 110.241 2.595 0.000 0.000 0.043 H81 C8 #8 H82 5 1 5 0 109.276 0.440 0.000 0.000 0.115 H82 C8 #8 H81 5 1 5 0 109.276 0.440 0.000 0.000 0.115 H81 C8 #8 H83 5 1 5 0 108.935 0.099 0.000 0.000 0.115 H83 C8 #8 H81 5 1 5 0 108.935 0.099 0.000 0.000 0.115 H82 C8 #8 H83 5 1 5 0 111.039 2.203 0.000 0.000 0.115 H83 C8 #8 H82 5 1 5 0 111.039 2.203 0.000 0.000 0.115 C1 N1 #9 N2 37 9 9 2 110.040 2.026 0.012 0.019 0.300 N2 N1 #9 C1 9 9 37 2 110.040 2.026 0.004 0.006 0.300 N1 N2 #10 N3 9 9 10 0 112.897 3.743 0.004 0.011 0.300 N3 N2 #10 N1 10 9 9 0 112.897 3.743 0.018 0.050 0.300 C8 N3 #11 N2 1 10 9 0 121.439 4.434 0.010 0.034 0.300 N2 N3 #11 C8 9 10 1 0 121.439 4.434 0.018 0.060 0.300 C8 N3 #11 H31 1 10 28 0 116.454 -3.612 0.010 -0.014 0.155 H31 N3 #11 C8 28 10 1 0 116.454 -3.612 0.000 0.000 -0.051 N2 N3 #11 H31 9 10 28 0 110.603 -3.898 0.018 -0.053 0.300 H31 N3 #11 N2 28 10 9 0 110.603 -3.898 0.000 0.000 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0346 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N1 #9 37 37 37 9 1.911 0.003 0.035 C2 C1 N1 C6 #6 37 37 9 37 -1.931 0.003 0.035 C6 C1 N1 C2 #2 37 37 9 37 1.953 0.003 0.035 C1 C2 C3 H2 #12 37 37 37 5 0.340 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 -0.336 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 0.338 0.000 0.015 C2 C3 C4 H3 #13 37 37 37 5 -0.122 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 0.121 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 -0.122 0.000 0.015 C3 C4 C5 C7 #7 37 37 37 1 2.223 0.004 0.040 C3 C4 C7 C5 #5 37 37 1 37 -2.252 0.004 0.040 C5 C4 C7 C3 #3 37 37 1 37 2.252 0.004 0.040 C4 C5 C6 H5 #14 37 37 37 5 -0.130 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.130 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 -0.128 0.000 0.015 C1 C6 C5 H6 #15 37 37 37 5 -0.265 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 0.262 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 -0.263 0.000 0.015 C8 N3 N2 H31 #22 1 10 9 28 -35.221 -0.544 -0.020 C8 N3 H31 N2 #10 1 10 28 9 33.340 -0.487 -0.020 N2 N3 H31 C8 #8 9 10 28 1 -31.714 -0.441 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.4502 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.938 0.002 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 -179.202 0.001 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.932 0.002 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 179.216 0.001 0.000 7.000 0.000 C1 N1 #9 N2 #10 N3 37 9 9 10 0 -179.334 0.002 0.000 12.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 0.796 0.001 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 -179.508 0.001 0.000 7.000 0.000 C2 C1 #1 N1 #9 N2 37 37 9 9 1 -105.079 1.678 0.000 1.800 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -1.048 0.002 0.000 7.000 0.000 C2 C3 #3 C4 #4 C7 37 37 37 1 0 -178.470 0.005 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -0.798 0.001 0.000 7.000 0.000 C3 C2 #2 C1 #1 N1 37 37 37 9 0 -178.592 0.004 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 1.045 0.002 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.106 0.002 0.000 7.000 0.000 C3 C4 #4 C7 #7 H71 37 37 1 5 0 -31.791 0.061 0.000 -0.420 0.391 C3 C4 #4 C7 #7 H72 37 37 1 5 0 88.701 -0.238 0.000 -0.420 0.391 C3 C4 #4 C7 #7 H73 37 37 1 5 0 -150.809 0.087 0.000 -0.420 0.391 C4 C3 #3 C2 #2 H2 37 37 37 5 0 -179.454 0.001 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.373 0.001 0.000 7.000 0.000 C5 C4 #4 C3 #3 H3 37 37 37 5 0 179.094 0.002 0.000 7.000 0.000 C5 C4 #4 C7 #7 H71 37 37 1 5 0 150.821 0.087 0.000 -0.420 0.391 C5 C4 #4 C7 #7 H72 37 37 1 5 0 -88.687 -0.238 0.000 -0.420 0.391 C5 C4 #4 C7 #7 H73 37 37 1 5 0 31.803 0.060 0.000 -0.420 0.391 C5 C6 #6 C1 #1 N1 37 37 37 9 0 178.564 0.004 0.000 7.000 0.000 C6 C1 #1 C2 #2 H2 37 37 37 5 0 179.593 0.000 0.000 7.000 0.000 C6 C1 #1 N1 #9 N2 37 37 9 9 1 77.175 1.711 0.000 1.800 0.000 C6 C5 #5 C4 #4 C7 37 37 37 1 0 178.467 0.005 0.000 7.000 0.000 C7 C4 #4 C3 #3 H3 1 37 37 5 0 1.671 0.006 0.000 7.000 0.000 C7 C4 #4 C5 #5 H5 1 37 37 5 0 -1.683 0.006 0.000 7.000 0.000 C8 N3 #11 N2 #10 N1 1 10 9 9 0 -27.853 1.310 0.000 6.000 0.000 N1 C1 #1 C2 #2 H2 9 37 37 5 0 1.799 0.007 0.000 7.000 0.000 N1 C1 #1 C6 #6 H6 9 37 37 5 0 -1.740 0.006 0.000 7.000 0.000 N1 N2 #10 N3 #11 H31 9 9 10 28 0 -169.819 0.187 0.000 6.000 0.000 N2 N3 #11 C8 #8 H81 9 10 1 5 0 -178.182 0.001 0.000 0.000 0.300 N2 N3 #11 C8 #8 H82 9 10 1 5 0 -59.403 0.000 0.000 0.000 0.300 N2 N3 #11 C8 #8 H83 9 10 1 5 0 62.958 0.002 0.000 0.000 0.300 H2 C2 #2 C3 #3 H3 5 37 37 5 0 0.406 0.000 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.478 0.000 0.000 7.000 0.000 H81 C8 #8 N3 #11 H31 5 1 10 28 0 -38.286 -0.470 -0.616 0.000 0.274 H82 C8 #8 N3 #11 H31 5 1 10 28 0 80.493 -0.287 -0.616 0.000 0.274 H83 C8 #8 N3 #11 H31 5 1 10 28 0 -157.146 0.063 -0.616 0.000 0.274 TOTAL TORSION STRAIN ENERGY = 4.0806 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 16.422 20.037 37.786 -17.748 -7.631 4.016 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.818 3.657 5.416 -1.759 -2.231 4.193 0.068 C5 #5 C2 #2 2.788 4.059 5.941 -1.882 1.975 4.193 0.068 C6 #6 C3 #3 2.787 4.069 5.954 -1.885 1.975 4.193 0.068 C7 #7 C1 #1 4.317 -0.060 0.032 -0.091 1.953 4.075 0.067 C7 #7 C2 #2 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C7 #7 C6 #6 3.802 -0.050 0.159 -0.209 -1.392 4.075 0.067 C8 #8 C1 #1 4.051 -0.067 0.072 -0.138 4.350 4.075 0.067 N1 #9 C3 #3 3.710 -0.043 0.179 -0.222 1.779 4.015 0.066 N1 #9 C4 #4 4.222 -0.061 0.035 -0.095 1.996 4.015 0.066 N1 #9 C5 #5 3.719 -0.045 0.174 -0.219 1.774 4.015 0.066 N1 #9 C8 #8 2.668 2.858 4.378 -1.520 -4.922 3.867 0.069 N2 #10 C2 #2 3.159 0.519 1.148 -0.629 0.722 4.015 0.066 N2 #10 C3 #3 4.373 -0.054 0.022 -0.076 0.698 4.015 0.066 N2 #10 C5 #5 4.225 -0.061 0.034 -0.095 0.722 4.015 0.066 N2 #10 C6 #6 2.952 1.335 2.306 -0.972 0.772 4.015 0.066 N3 #11 C1 #1 3.428 0.125 0.530 -0.405 -7.796 4.055 0.068 N3 #11 C2 #2 4.356 -0.058 0.027 -0.085 6.874 4.055 0.068 N3 #11 C6 #6 4.199 -0.065 0.043 -0.108 7.129 4.055 0.068 H2 #12 C4 #4 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025 H2 #12 C5 #5 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H2 #12 C6 #6 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H2 #12 N1 #9 2.649 0.412 0.783 -0.371 -2.478 3.489 0.031 H2 #12 N2 #10 3.337 -0.029 0.055 -0.083 -0.912 3.489 0.031 H3 #13 C1 #1 3.407 -0.005 0.094 -0.099 1.935 3.793 0.025 H3 #13 C5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #13 C6 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H3 #13 C7 #7 2.734 0.368 0.702 -0.333 1.926 3.599 0.028 H3 #13 H2 #12 2.470 0.060 0.202 -0.143 2.224 2.970 0.022 H5 #14 C1 #1 3.408 -0.005 0.093 -0.099 1.934 3.793 0.025 H5 #14 C2 #2 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H5 #14 C3 #3 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H5 #14 C7 #7 2.734 0.368 0.701 -0.333 1.926 3.599 0.028 H6 #15 C2 #2 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H6 #15 C3 #3 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H6 #15 C4 #4 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025 H6 #15 N1 #9 2.671 0.366 0.718 -0.352 -2.457 3.489 0.031 H6 #15 N2 #10 2.978 0.042 0.217 -0.174 -1.020 3.489 0.031 H6 #15 H5 #14 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H71 #16 C2 #2 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H71 #16 C3 #3 2.676 0.796 1.263 -0.467 0.000 3.793 0.025 H71 #16 C5 #5 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025 H71 #16 H3 #13 2.491 0.049 0.184 -0.135 0.000 2.970 0.022 H72 #17 C3 #3 3.022 0.157 0.371 -0.215 0.000 3.793 0.025 H72 #17 C5 #5 3.022 0.157 0.372 -0.215 0.000 3.793 0.025 H72 #17 H3 #13 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022 H72 #17 H5 #14 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022 H73 #18 C3 #3 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025 H73 #18 C5 #5 2.676 0.797 1.264 -0.467 0.000 3.793 0.025 H73 #18 C6 #6 4.051 -0.021 0.010 -0.032 0.000 3.793 0.025 H73 #18 H5 #14 2.491 0.048 0.184 -0.135 0.000 2.970 0.022 H81 #19 N1 #9 3.711 -0.028 0.014 -0.042 0.000 3.489 0.031 H81 #19 N2 #10 3.329 -0.028 0.056 -0.085 0.000 3.489 0.031 H82 #20 N1 #9 2.859 0.118 0.346 -0.227 0.000 3.489 0.031 H82 #20 N2 #10 2.748 0.240 0.533 -0.293 0.000 3.489 0.031 H83 #21 C1 #1 3.922 -0.024 0.016 -0.039 0.000 3.793 0.025 H83 #21 N1 #9 2.556 0.652 1.118 -0.466 0.000 3.489 0.031 H83 #21 N2 #10 2.785 0.193 0.462 -0.269 0.000 3.489 0.031 H31 #22 H81 #19 2.327 0.055 0.193 -0.138 0.000 2.792 0.021 H31 #22 H82 #20 2.587 -0.014 0.055 -0.070 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-AMINO-4-NITROFURAZANE (AT -120 DEG.C) 981051409 New Structure Name/Conformational Index: DAFPUV RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR O2 #2 O2N O3 #3 O2N N1 #4 N5A N2 #5 N5A N3 #6 NO2 N4 #7 NC=N C1 #8 C5B C2 #9 C5B H1 #10 HNCN H2 #11 HNCN OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 O2 #2 32 O3 #3 32 N1 #4 65 N2 #5 65 N3 #6 45 N4 #7 40 C1 #8 64 C2 #9 64 H1 #10 28 H2 #11 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 H1 #10 0.000 H2 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 0.242 O2 #2 -0.520 O3 #3 -0.520 N1 #4 -0.410 N2 #5 -0.410 N3 #6 0.961 N4 #7 -0.883 C1 #8 0.368 C2 #9 0.372 H1 #10 0.400 H2 #11 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 31.94968 Bond Stretching 0.24317 Angle Bending 6.19038 Out-of-Plane Bending -0.23655 Stretch-Bend 0.17012 Bond Torsion Rotatable Bonds 0.94339 Ring Bonds 0.00820 Total Torsion 0.95158 Nonbonded vdW Repulsion 10.21285 vdW Attraction -5.93369 Net vdW 4.27916 Electrostatic 20.35182 RMS gradient = 2.97E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #4 59 65 0 1.395 1.388 0.007 0.016 4.756 O1 #1 N2 #5 59 65 0 1.392 1.388 0.004 0.006 4.756 O2 #2 N3 #6 32 45 0 1.242 1.233 0.009 0.052 9.420 O3 #3 N3 #6 32 45 0 1.239 1.233 0.006 0.026 9.420 N1 #4 C1 #8 65 64 0 1.337 1.335 0.002 0.002 8.258 N2 #5 C2 #9 65 64 0 1.334 1.335 -0.001 0.001 8.258 N3 #6 C1 #8 45 64 0 1.429 1.413 0.016 0.094 5.076 N4 #7 C2 #9 40 64 0 1.350 1.351 -0.001 0.001 6.644 N4 #7 H1 #10 40 28 0 1.016 1.018 -0.002 0.002 6.576 N4 #7 H2 #11 40 28 0 1.019 1.018 0.001 0.001 6.576 C1 #8 C2 #9 64 64 0 1.406 1.418 -0.012 0.043 4.313 TOTAL BOND STRAIN ENERGY = 0.2432 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 N2 65 59 65 0 111.401 107.683 3.718 0.518 1.754 O1 N1 #4 C1 59 65 64 0 103.735 103.452 0.283 0.003 1.788 O1 N2 #5 C2 59 65 64 0 105.635 103.452 2.183 0.184 1.788 O2 N3 #6 O3 32 45 32 0 124.923 128.036 -3.113 0.318 1.467 O2 N3 #6 C1 32 45 64 0 116.510 116.908 -0.398 0.005 1.330 O3 N3 #6 C1 32 45 64 0 118.567 116.908 1.659 0.079 1.330 C2 N4 #7 H1 64 40 28 0 118.905 117.057 1.848 0.049 0.659 C2 N4 #7 H2 64 40 28 0 121.678 117.057 4.621 0.299 0.659 H1 N4 #7 H2 28 40 28 0 114.145 109.160 4.985 0.294 0.560 N1 C1 #8 N3 65 64 45 0 118.790 110.521 8.269 1.802 1.276 N1 C1 #8 C2 65 64 64 0 110.992 113.570 -2.578 0.136 0.916 N3 C1 #8 C2 45 64 64 0 130.211 123.014 7.197 0.993 0.921 N2 C2 #9 N4 65 64 40 0 123.888 129.125 -5.237 0.597 0.958 N2 C2 #9 C1 65 64 64 0 108.235 113.570 -5.335 0.593 0.916 N4 C2 #9 C1 40 64 64 0 127.878 123.853 4.025 0.320 0.928 TOTAL ANGLE STRAIN ENERGY = 6.1904 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 N2 65 59 65 0 111.401 3.718 0.007 0.019 0.300 N2 O1 #1 N1 65 59 65 0 111.401 3.718 0.004 0.012 0.300 O1 N1 #4 C1 59 65 64 0 103.735 0.283 0.007 0.006 1.177 C1 N1 #4 O1 64 65 59 0 103.735 0.283 0.002 0.001 0.594 O1 N2 #5 C2 59 65 64 0 105.635 2.183 0.004 0.028 1.177 C2 N2 #5 O1 64 65 59 0 105.635 2.183 -0.001 -0.005 0.594 O2 N3 #6 O3 32 45 32 0 124.923 -3.113 0.009 -0.021 0.300 O3 N3 #6 O2 32 45 32 0 124.923 -3.113 0.006 -0.015 0.300 O2 N3 #6 C1 32 45 64 0 116.510 -0.398 0.009 -0.003 0.300 C1 N3 #6 O2 64 45 32 0 116.510 -0.398 0.016 -0.005 0.300 O3 N3 #6 C1 32 45 64 0 118.567 1.659 0.006 0.008 0.300 C1 N3 #6 O3 64 45 32 0 118.567 1.659 0.016 0.020 0.300 C2 N4 #7 H1 64 40 28 0 118.905 1.848 -0.001 -0.002 0.300 H1 N4 #7 C2 28 40 64 0 118.905 1.848 -0.002 -0.001 0.100 C2 N4 #7 H2 64 40 28 0 121.678 4.621 -0.001 -0.004 0.300 H2 N4 #7 C2 28 40 64 0 121.678 4.621 0.001 0.001 0.100 H1 N4 #7 H2 28 40 28 0 114.145 4.985 -0.002 -0.002 0.094 H2 N4 #7 H1 28 40 28 0 114.145 4.985 0.001 0.002 0.094 N1 C1 #8 N3 65 64 45 0 118.790 8.269 0.002 0.010 0.300 N3 C1 #8 N1 45 64 65 0 118.790 8.269 0.016 0.101 0.300 N1 C1 #8 C2 65 64 64 0 110.992 -2.578 0.002 -0.004 0.403 C2 C1 #8 N1 64 64 65 0 110.992 -2.578 -0.012 0.006 0.079 N3 C1 #8 C2 45 64 64 0 130.211 7.197 0.016 0.088 0.300 C2 C1 #8 N3 64 64 45 0 130.211 7.197 -0.012 -0.063 0.300 N2 C2 #9 N4 65 64 40 0 123.888 -5.237 -0.001 0.006 0.300 N4 C2 #9 N2 40 64 65 0 123.888 -5.237 -0.001 0.005 0.300 N2 C2 #9 C1 65 64 64 0 108.235 -5.335 -0.001 0.008 0.403 C1 C2 #9 N2 64 64 65 0 108.235 -5.335 -0.012 0.012 0.079 N4 C2 #9 C1 40 64 64 0 127.878 4.025 -0.001 -0.003 0.300 C1 C2 #9 N4 64 64 40 0 127.878 4.025 -0.012 -0.035 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1701 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 N3 O3 C1 #8 32 45 32 64 0.161 0.000 0.150 O2 N3 C1 O3 #3 32 45 64 32 -0.148 0.000 0.150 O3 N3 C1 O2 #2 32 45 64 32 0.151 0.000 0.150 C2 N4 H1 H2 #11 64 40 28 28 22.855 -0.080 -0.007 C2 N4 H2 H1 #10 64 40 28 28 -23.549 -0.085 -0.007 H1 N4 H2 C2 #9 28 40 28 64 21.877 -0.073 -0.007 N1 C1 N3 C2 #9 65 64 45 64 -0.821 0.001 0.040 N1 C1 C2 N3 #6 65 64 64 45 0.770 0.001 0.040 N3 C1 C2 N1 #4 45 64 64 65 -0.942 0.001 0.040 N2 C2 N4 C1 #8 65 64 40 64 -0.114 0.000 0.040 N2 C2 C1 N4 #7 65 64 64 40 0.099 0.000 0.040 N4 C2 C1 N2 #5 40 64 64 65 -0.119 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2366 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #4 C1 #8 N3 59 65 64 45 0 -179.293 0.001 0.000 7.000 0.000 O1 N1 #4 C1 #8 C2 59 65 64 64 0 -0.172 0.000 0.000 7.000 0.000 O1 N2 #5 C2 #9 N4 59 65 64 40 0 -179.579 0.000 0.000 7.000 0.000 O1 N2 #5 C2 #9 C1 59 65 64 64 0 0.302 0.000 0.000 7.000 0.000 O2 N3 #6 C1 #8 N1 32 45 64 65 0 171.190 0.042 0.000 1.800 0.000 O2 N3 #6 C1 #8 C2 32 45 64 64 0 -7.735 0.033 0.000 1.800 0.000 O3 N3 #6 C1 #8 N1 32 45 64 65 0 -8.642 0.041 0.000 1.800 0.000 O3 N3 #6 C1 #8 C2 32 45 64 64 0 172.433 0.031 0.000 1.800 0.000 N1 O1 #1 N2 #5 C2 65 59 65 64 0 -0.426 0.000 0.000 7.000 0.000 N1 C1 #8 C2 #9 N2 65 64 64 65 0 -0.084 0.000 0.000 7.000 0.000 N1 C1 #8 C2 #9 N4 65 64 64 40 0 179.790 0.000 0.000 7.000 0.000 N2 O1 #1 N1 #4 C1 65 59 65 64 0 0.368 0.000 0.000 7.000 0.000 N2 C2 #9 N4 #7 H1 65 64 40 28 0 -12.763 0.176 0.000 3.600 0.000 N2 C2 #9 N4 #7 H2 65 64 40 28 0 -165.608 0.222 0.000 3.600 0.000 N2 C2 #9 C1 #8 N3 65 64 64 45 0 178.907 0.003 0.000 7.000 0.000 N3 C1 #8 C2 #9 N4 45 64 64 40 0 -1.219 0.003 0.000 7.000 0.000 C1 C2 #9 N4 #7 H1 64 64 40 28 0 167.381 0.172 0.000 3.600 0.000 C1 C2 #9 N4 #7 H2 64 64 40 28 0 14.536 0.227 0.000 3.600 0.000 TOTAL TORSION STRAIN ENERGY = 0.9516 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.574 4.279 10.213 -5.934 20.352 0.943 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 4.025 -0.052 0.015 -0.068 -10.245 3.559 0.076 N1 #4 O2 #2 3.476 -0.046 0.198 -0.244 15.048 3.767 0.072 N1 #4 O3 #3 2.672 2.202 3.528 -1.326 19.491 3.767 0.072 N2 #5 O2 #2 4.163 -0.055 0.020 -0.075 16.791 3.767 0.072 N3 #6 O1 #1 3.514 -0.043 0.182 -0.225 16.236 3.805 0.067 N3 #6 N2 #5 3.620 -0.036 0.222 -0.259 -26.720 3.962 0.072 N4 #7 O1 #1 3.481 -0.055 0.160 -0.215 -15.060 3.717 0.070 N4 #7 O2 #2 2.921 0.706 1.457 -0.751 51.325 3.767 0.072 N4 #7 O3 #3 4.371 -0.044 0.010 -0.054 34.485 3.767 0.072 N4 #7 N1 #4 3.566 -0.040 0.214 -0.254 24.916 3.890 0.072 N4 #7 N3 #6 3.158 0.454 1.079 -0.625 -65.878 3.962 0.072 C2 #9 O2 #2 2.895 1.361 2.328 -0.967 -16.347 3.955 0.064 C2 #9 O3 #3 3.639 -0.038 0.183 -0.222 -13.054 3.955 0.064 H1 #10 N2 #5 2.603 -0.017 0.017 -0.034 -15.384 2.602 0.017 H1 #10 C1 #8 3.356 -0.031 0.037 -0.069 10.757 3.403 0.031 H2 #11 O2 #2 2.351 -0.016 0.039 -0.055 -28.768 2.494 0.019 H2 #11 N3 #6 2.974 -0.005 0.133 -0.138 42.215 3.321 0.034 H2 #11 C1 #8 2.770 0.136 0.374 -0.238 12.991 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2-DIMESYL-1,2-DIMETHOXY-HYDRAZINE (AT -150 DEG.C) 981051409 New Structure Name/Conformational Index: DAGTUA ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N S2 #2 SO2N O1 #3 OR O2 #4 O2S O3 #5 OR O4 #6 O2S O5 #7 O2S O6 #8 O2S N1 #9 NSO2 N2 #10 NSO2 C1 #11 CR C2 #12 CR C3 #13 CR C4 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 S2 #2 18 O1 #3 6 O2 #4 32 O3 #5 6 O4 #6 32 O5 #7 32 O6 #8 32 N1 #9 43 N2 #10 43 C1 #11 1 C2 #12 1 C3 #13 1 C4 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 O6 #8 0.000 N1 #9 0.000 N2 #10 0.000 C1 #11 0.000 C2 #12 0.000 C3 #13 0.000 C4 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.333 S2 #2 1.333 O1 #3 -0.197 O2 #4 -0.650 O3 #5 -0.197 O4 #6 -0.650 O5 #7 -0.650 O6 #8 -0.650 N1 #9 -0.221 N2 #10 -0.221 C1 #11 0.105 C2 #12 0.105 C3 #13 0.280 C4 #14 0.280 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 65.93413 Bond Stretching 1.28893 Angle Bending 3.90293 Out-of-Plane Bending 0.00000 Stretch-Bend 1.59306 Bond Torsion Rotatable Bonds 4.82068 Ring Bonds 0.00000 Total Torsion 4.82068 Nonbonded vdW Repulsion 34.56979 vdW Attraction -25.46060 Net vdW 9.10919 Electrostatic 45.21933 RMS gradient = 2.11E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O4 #6 18 32 0 1.452 1.450 0.002 0.002 10.748 S1 #1 O5 #7 18 32 0 1.448 1.450 -0.002 0.003 10.748 S1 #1 N2 #10 18 43 0 1.750 1.710 0.040 0.346 3.301 S1 #1 C1 #11 18 1 0 1.784 1.772 0.012 0.033 3.258 S2 #2 O2 #4 18 32 0 1.452 1.450 0.002 0.002 10.748 S2 #2 O6 #8 18 32 0 1.448 1.450 -0.002 0.003 10.748 S2 #2 N1 #9 18 43 0 1.750 1.710 0.040 0.346 3.301 S2 #2 C2 #12 18 1 0 1.784 1.772 0.012 0.033 3.258 O1 #3 N1 #9 6 43 0 1.447 1.426 0.021 0.120 3.937 O1 #3 C3 #13 6 1 0 1.425 1.418 0.007 0.016 5.047 O3 #5 N2 #10 6 43 0 1.447 1.426 0.021 0.120 3.937 O3 #5 C4 #14 6 1 0 1.425 1.418 0.007 0.015 5.047 N1 #9 N2 #10 43 43 0 1.390 1.361 0.029 0.243 4.211 C1 #11 H1 #15 1 5 0 1.091 1.093 -0.002 0.002 4.766 C1 #11 H2 #16 1 5 0 1.091 1.093 -0.002 0.002 4.766 C1 #11 H3 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #12 H4 #18 1 5 0 1.091 1.093 -0.002 0.002 4.766 C2 #12 H5 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #12 H6 #20 1 5 0 1.091 1.093 -0.002 0.002 4.766 C3 #13 H7 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #13 H8 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #14 H10 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #14 H11 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #14 H12 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.2889 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O4 S1 #1 O5 32 18 32 0 120.902 120.924 -0.022 0.000 1.569 O4 S1 #1 N2 32 18 43 0 108.093 108.548 -0.455 0.007 1.569 O4 S1 #1 C1 32 18 1 0 107.412 107.066 0.346 0.004 1.446 O5 S1 #1 N2 32 18 43 0 110.441 108.548 1.893 0.122 1.569 O5 S1 #1 C1 32 18 1 0 106.547 107.066 -0.519 0.009 1.446 N2 S1 #1 C1 43 18 1 0 101.700 98.014 3.686 0.420 1.449 O2 S2 #2 O6 32 18 32 0 120.901 120.924 -0.023 0.000 1.569 O2 S2 #2 N1 32 18 43 0 108.091 108.548 -0.457 0.007 1.569 O2 S2 #2 C2 32 18 1 0 107.409 107.066 0.343 0.004 1.446 O6 S2 #2 N1 32 18 43 0 110.445 108.548 1.897 0.122 1.569 O6 S2 #2 C2 32 18 1 0 106.549 107.066 -0.517 0.008 1.446 N1 S2 #2 C2 43 18 1 0 101.698 98.014 3.684 0.420 1.449 N1 O1 #3 C3 43 6 1 0 108.021 105.462 2.559 0.232 1.642 N2 O3 #5 C4 43 6 1 0 108.025 105.462 2.563 0.232 1.642 S2 N1 #9 O1 18 43 6 0 106.343 104.311 2.032 0.149 1.673 S2 N1 #9 N2 18 43 43 0 111.380 109.036 2.344 0.163 1.379 O1 N1 #9 N2 6 43 43 0 111.864 108.652 3.212 0.355 1.603 S1 N2 #10 O3 18 43 6 0 106.343 104.311 2.032 0.149 1.673 S1 N2 #10 N1 18 43 43 0 111.381 109.036 2.345 0.164 1.379 O3 N2 #10 N1 6 43 43 0 111.870 108.652 3.218 0.356 1.603 S1 C1 #11 H1 18 1 5 0 109.349 106.855 2.494 0.089 0.663 S1 C1 #11 H2 18 1 5 0 109.955 106.855 3.100 0.137 0.663 S1 C1 #11 H3 18 1 5 0 107.471 106.855 0.616 0.005 0.663 H1 C1 #11 H2 5 1 5 0 111.502 108.836 2.666 0.079 0.516 H1 C1 #11 H3 5 1 5 0 109.302 108.836 0.466 0.002 0.516 H2 C1 #11 H3 5 1 5 0 109.172 108.836 0.336 0.001 0.516 S2 C2 #12 H4 18 1 5 0 109.350 106.855 2.495 0.089 0.663 S2 C2 #12 H5 18 1 5 0 107.471 106.855 0.616 0.005 0.663 S2 C2 #12 H6 18 1 5 0 109.956 106.855 3.101 0.137 0.663 H4 C2 #12 H5 5 1 5 0 109.303 108.836 0.467 0.002 0.516 H4 C2 #12 H6 5 1 5 0 111.500 108.836 2.664 0.079 0.516 H5 C2 #12 H6 5 1 5 0 109.170 108.836 0.334 0.001 0.516 O1 C3 #13 H7 6 1 5 0 108.177 108.577 -0.400 0.003 0.781 O1 C3 #13 H8 6 1 5 0 110.152 108.577 1.575 0.042 0.781 O1 C3 #13 H9 6 1 5 0 111.142 108.577 2.565 0.111 0.781 H7 C3 #13 H8 5 1 5 0 108.554 108.836 -0.282 0.001 0.516 H7 C3 #13 H9 5 1 5 0 108.584 108.836 -0.252 0.001 0.516 H8 C3 #13 H9 5 1 5 0 110.158 108.836 1.322 0.020 0.516 O3 C4 #14 H10 6 1 5 0 108.179 108.577 -0.398 0.003 0.781 O3 C4 #14 H11 6 1 5 0 110.152 108.577 1.575 0.042 0.781 O3 C4 #14 H12 6 1 5 0 111.142 108.577 2.565 0.111 0.781 H10 C4 #14 H11 5 1 5 0 108.550 108.836 -0.286 0.001 0.516 H10 C4 #14 H12 5 1 5 0 108.584 108.836 -0.252 0.001 0.516 H11 C4 #14 H12 5 1 5 0 110.159 108.836 1.323 0.020 0.516 TOTAL ANGLE STRAIN ENERGY = 3.9029 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O4 S1 #1 O5 32 18 32 0 120.902 -0.022 0.002 0.000 0.404 O5 S1 #1 O4 32 18 32 0 120.902 -0.022 -0.002 0.000 0.404 O4 S1 #1 N2 32 18 43 0 108.093 -0.455 0.002 -0.001 0.384 N2 S1 #1 O4 43 18 32 0 108.093 -0.455 0.040 -0.013 0.281 O4 S1 #1 C1 32 18 1 0 107.412 0.346 0.002 0.001 0.390 C1 S1 #1 O4 1 18 32 0 107.412 0.346 0.012 -0.001 -0.091 O5 S1 #1 N2 32 18 43 0 110.441 1.893 -0.002 -0.004 0.384 N2 S1 #1 O5 43 18 32 0 110.441 1.893 0.040 0.053 0.281 O5 S1 #1 C1 32 18 1 0 106.547 -0.519 -0.002 0.001 0.390 C1 S1 #1 O5 1 18 32 0 106.547 -0.519 0.012 0.001 -0.091 N2 S1 #1 C1 43 18 1 0 101.700 3.686 0.040 0.223 0.607 C1 S1 #1 N2 1 18 43 0 101.700 3.686 0.012 -0.001 -0.008 O2 S2 #2 O6 32 18 32 0 120.901 -0.023 0.002 0.000 0.404 O6 S2 #2 O2 32 18 32 0 120.901 -0.023 -0.002 0.000 0.404 O2 S2 #2 N1 32 18 43 0 108.091 -0.457 0.002 -0.001 0.384 N1 S2 #2 O2 43 18 32 0 108.091 -0.457 0.040 -0.013 0.281 O2 S2 #2 C2 32 18 1 0 107.409 0.343 0.002 0.001 0.390 C2 S2 #2 O2 1 18 32 0 107.409 0.343 0.012 -0.001 -0.091 O6 S2 #2 N1 32 18 43 0 110.445 1.897 -0.002 -0.004 0.384 N1 S2 #2 O6 43 18 32 0 110.445 1.897 0.040 0.053 0.281 O6 S2 #2 C2 32 18 1 0 106.549 -0.517 -0.002 0.001 0.390 C2 S2 #2 O6 1 18 32 0 106.549 -0.517 0.012 0.001 -0.091 N1 S2 #2 C2 43 18 1 0 101.698 3.684 0.040 0.223 0.607 C2 S2 #2 N1 1 18 43 0 101.698 3.684 0.012 -0.001 -0.008 N1 O1 #3 C3 43 6 1 0 108.021 2.559 0.021 0.040 0.300 C3 O1 #3 N1 1 6 43 0 108.021 2.559 0.007 0.013 0.300 N2 O3 #5 C4 43 6 1 0 108.025 2.563 0.021 0.041 0.300 C4 O3 #5 N2 1 6 43 0 108.025 2.563 0.007 0.013 0.300 S2 N1 #9 O1 18 43 6 0 106.343 2.032 0.040 0.101 0.500 O1 N1 #9 S2 6 43 18 0 106.343 2.032 0.021 0.032 0.300 S2 N1 #9 N2 18 43 43 0 111.380 2.344 0.040 0.117 0.500 N2 N1 #9 S2 43 43 18 0 111.380 2.344 0.029 0.051 0.300 O1 N1 #9 N2 6 43 43 0 111.864 3.212 0.021 0.051 0.300 N2 N1 #9 O1 43 43 6 0 111.864 3.212 0.029 0.071 0.300 S1 N2 #10 O3 18 43 6 0 106.343 2.032 0.040 0.101 0.500 O3 N2 #10 S1 6 43 18 0 106.343 2.032 0.021 0.032 0.300 S1 N2 #10 N1 18 43 43 0 111.381 2.345 0.040 0.117 0.500 N1 N2 #10 S1 43 43 18 0 111.381 2.345 0.029 0.051 0.300 O3 N2 #10 N1 6 43 43 0 111.870 3.218 0.021 0.051 0.300 N1 N2 #10 O3 43 43 6 0 111.870 3.218 0.029 0.071 0.300 S1 C1 #11 H1 18 1 5 0 109.349 2.494 0.012 0.016 0.218 H1 C1 #11 S1 5 1 18 0 109.349 2.494 -0.002 -0.002 0.121 S1 C1 #11 H2 18 1 5 0 109.955 3.100 0.012 0.020 0.218 H2 C1 #11 S1 5 1 18 0 109.955 3.100 -0.002 -0.002 0.121 S1 C1 #11 H3 18 1 5 0 107.471 0.616 0.012 0.004 0.218 H3 C1 #11 S1 5 1 18 0 107.471 0.616 0.000 0.000 0.121 H1 C1 #11 H2 5 1 5 0 111.502 2.666 -0.002 -0.002 0.115 H2 C1 #11 H1 5 1 5 0 111.502 2.666 -0.002 -0.002 0.115 H1 C1 #11 H3 5 1 5 0 109.302 0.466 -0.002 0.000 0.115 H3 C1 #11 H1 5 1 5 0 109.302 0.466 0.000 0.000 0.115 H2 C1 #11 H3 5 1 5 0 109.172 0.336 -0.002 0.000 0.115 H3 C1 #11 H2 5 1 5 0 109.172 0.336 0.000 0.000 0.115 S2 C2 #12 H4 18 1 5 0 109.350 2.495 0.012 0.016 0.218 H4 C2 #12 S2 5 1 18 0 109.350 2.495 -0.002 -0.002 0.121 S2 C2 #12 H5 18 1 5 0 107.471 0.616 0.012 0.004 0.218 H5 C2 #12 S2 5 1 18 0 107.471 0.616 0.000 0.000 0.121 S2 C2 #12 H6 18 1 5 0 109.956 3.101 0.012 0.020 0.218 H6 C2 #12 S2 5 1 18 0 109.956 3.101 -0.002 -0.002 0.121 H4 C2 #12 H5 5 1 5 0 109.303 0.467 -0.002 0.000 0.115 H5 C2 #12 H4 5 1 5 0 109.303 0.467 0.000 0.000 0.115 H4 C2 #12 H6 5 1 5 0 111.500 2.664 -0.002 -0.002 0.115 H6 C2 #12 H4 5 1 5 0 111.500 2.664 -0.002 -0.002 0.115 H5 C2 #12 H6 5 1 5 0 109.170 0.334 0.000 0.000 0.115 H6 C2 #12 H5 5 1 5 0 109.170 0.334 -0.002 0.000 0.115 O1 C3 #13 H7 6 1 5 0 108.177 -0.400 0.007 -0.003 0.436 H7 C3 #13 O1 5 1 6 0 108.177 -0.400 0.000 0.000 0.013 O1 C3 #13 H8 6 1 5 0 110.152 1.575 0.007 0.011 0.436 H8 C3 #13 O1 5 1 6 0 110.152 1.575 0.001 0.000 0.013 O1 C3 #13 H9 6 1 5 0 111.142 2.565 0.007 0.019 0.436 H9 C3 #13 O1 5 1 6 0 111.142 2.565 0.001 0.000 0.013 H7 C3 #13 H8 5 1 5 0 108.554 -0.282 0.000 0.000 0.115 H8 C3 #13 H7 5 1 5 0 108.554 -0.282 0.001 0.000 0.115 H7 C3 #13 H9 5 1 5 0 108.584 -0.252 0.000 0.000 0.115 H9 C3 #13 H7 5 1 5 0 108.584 -0.252 0.001 0.000 0.115 H8 C3 #13 H9 5 1 5 0 110.158 1.322 0.001 0.000 0.115 H9 C3 #13 H8 5 1 5 0 110.158 1.322 0.001 0.000 0.115 O3 C4 #14 H10 6 1 5 0 108.179 -0.398 0.007 -0.003 0.436 H10 C4 #14 O3 5 1 6 0 108.179 -0.398 0.000 0.000 0.013 O3 C4 #14 H11 6 1 5 0 110.152 1.575 0.007 0.011 0.436 H11 C4 #14 O3 5 1 6 0 110.152 1.575 0.001 0.000 0.013 O3 C4 #14 H12 6 1 5 0 111.142 2.565 0.007 0.018 0.436 H12 C4 #14 O3 5 1 6 0 111.142 2.565 0.001 0.000 0.013 H10 C4 #14 H11 5 1 5 0 108.550 -0.286 0.000 0.000 0.115 H11 C4 #14 H10 5 1 5 0 108.550 -0.286 0.001 0.000 0.115 H10 C4 #14 H12 5 1 5 0 108.584 -0.252 0.000 0.000 0.115 H12 C4 #14 H10 5 1 5 0 108.584 -0.252 0.001 0.000 0.115 H11 C4 #14 H12 5 1 5 0 110.159 1.323 0.001 0.000 0.115 H12 C4 #14 H11 5 1 5 0 110.159 1.323 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.5931 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 N1 O1 N2 #10 18 43 6 43 -52.066 0.000 0.000 S2 N1 N2 O1 #3 18 43 43 6 54.369 0.000 0.000 O1 N1 N2 S2 #2 6 43 43 18 -54.638 0.000 0.000 S1 N2 O3 N1 #9 18 43 6 43 -52.060 0.000 0.000 S1 N2 N1 O3 #5 18 43 43 6 54.363 0.000 0.000 O3 N2 N1 S1 #1 6 43 43 18 -54.635 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N2 #10 O3 #5 C4 18 43 6 1 0 -108.806 0.251 0.000 0.000 0.274 S1 N2 #10 N1 #9 S2 18 43 43 18 0 100.497 0.285 0.000 0.000 0.375 S1 N2 #10 N1 #9 O1 18 43 43 6 0 -140.641 0.276 0.000 0.000 0.375 S2 N1 #9 O1 #3 C3 18 43 6 1 0 -108.812 0.251 0.000 0.000 0.274 S2 N1 #9 N2 #10 O3 18 43 43 6 0 -140.637 0.276 0.000 0.000 0.375 O1 N1 #9 S2 #2 O2 6 43 18 32 0 62.301 0.001 0.000 0.000 0.350 O1 N1 #9 S2 #2 O6 6 43 18 32 0 -163.404 0.062 0.000 0.000 0.350 O1 N1 #9 S2 #2 C2 6 43 18 1 0 -50.597 0.021 0.000 0.000 0.350 O1 N1 #9 N2 #10 O3 6 43 43 6 0 -21.775 0.266 0.000 0.000 0.375 O2 S2 #2 N1 #9 N2 32 18 43 43 0 -175.587 0.005 0.000 0.000 0.350 O2 S2 #2 C2 #12 H4 32 18 1 5 0 -173.403 0.019 0.000 0.585 0.388 O2 S2 #2 C2 #12 H5 32 18 1 5 0 68.053 0.520 0.000 0.585 0.388 O2 S2 #2 C2 #12 H6 32 18 1 5 0 -50.667 0.373 0.000 0.585 0.388 O3 N2 #10 S1 #1 O4 6 43 18 32 0 62.298 0.001 0.000 0.000 0.350 O3 N2 #10 S1 #1 O5 6 43 18 32 0 -163.407 0.062 0.000 0.000 0.350 O3 N2 #10 S1 #1 C1 6 43 18 1 0 -50.603 0.021 0.000 0.000 0.350 O4 S1 #1 N2 #10 N1 32 18 43 43 0 -175.583 0.005 0.000 0.000 0.350 O4 S1 #1 C1 #11 H1 32 18 1 5 0 -173.403 0.019 0.000 0.585 0.388 O4 S1 #1 C1 #11 H2 32 18 1 5 0 -50.667 0.373 0.000 0.585 0.388 O4 S1 #1 C1 #11 H3 32 18 1 5 0 68.055 0.520 0.000 0.585 0.388 O5 S1 #1 N2 #10 N1 32 18 43 43 0 -41.288 0.077 0.000 0.000 0.350 O5 S1 #1 C1 #11 H1 32 18 1 5 0 55.702 0.404 0.000 0.585 0.388 O5 S1 #1 C1 #11 H2 32 18 1 5 0 178.439 0.001 0.000 0.585 0.388 O5 S1 #1 C1 #11 H3 32 18 1 5 0 -62.839 0.465 0.000 0.585 0.388 O6 S2 #2 N1 #9 N2 32 18 43 43 0 -41.292 0.077 0.000 0.000 0.350 O6 S2 #2 C2 #12 H4 32 18 1 5 0 55.705 0.404 0.000 0.585 0.388 O6 S2 #2 C2 #12 H5 32 18 1 5 0 -62.839 0.465 0.000 0.585 0.388 O6 S2 #2 C2 #12 H6 32 18 1 5 0 178.441 0.001 0.000 0.585 0.388 N1 S2 #2 C2 #12 H4 43 18 1 5 0 -59.995 -0.309 0.000 -0.412 0.121 N1 S2 #2 C2 #12 H5 43 18 1 5 0 -178.539 0.000 0.000 -0.412 0.121 N1 S2 #2 C2 #12 H6 43 18 1 5 0 62.741 -0.325 0.000 -0.412 0.121 N1 O1 #3 C3 #13 H7 43 6 1 5 0 177.080 0.001 0.000 0.000 0.200 N1 O1 #3 C3 #13 H8 43 6 1 5 0 -64.414 0.003 0.000 0.000 0.200 N1 O1 #3 C3 #13 H9 43 6 1 5 0 57.963 0.001 0.000 0.000 0.200 N1 N2 #10 S1 #1 C1 43 43 18 1 0 71.515 0.031 0.000 0.000 0.350 N1 N2 #10 O3 #5 C4 43 43 6 1 0 129.386 0.258 0.000 0.000 0.274 N2 S1 #1 C1 #11 H1 43 18 1 5 0 -59.993 -0.309 0.000 -0.412 0.121 N2 S1 #1 C1 #11 H2 43 18 1 5 0 62.744 -0.325 0.000 -0.412 0.121 N2 S1 #1 C1 #11 H3 43 18 1 5 0 -178.534 0.000 0.000 -0.412 0.121 N2 O3 #5 C4 #14 H10 43 6 1 5 0 177.082 0.001 0.000 0.000 0.200 N2 O3 #5 C4 #14 H11 43 6 1 5 0 -64.417 0.003 0.000 0.000 0.200 N2 O3 #5 C4 #14 H12 43 6 1 5 0 57.962 0.001 0.000 0.000 0.200 N2 N1 #9 S2 #2 C2 43 43 18 1 0 71.515 0.031 0.000 0.000 0.350 N2 N1 #9 O1 #3 C3 43 43 6 1 0 129.384 0.258 0.000 0.000 0.274 TOTAL TORSION STRAIN ENERGY = 4.8207 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 59.149 9.109 34.570 -25.461 45.219 4.821 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 3.658 -0.143 0.812 -0.955 119.302 3.997 0.268 O1 #3 S1 #1 3.799 -0.133 0.137 -0.270 -16.991 3.807 0.133 O2 #4 O1 #3 2.975 0.228 0.744 -0.516 10.543 3.590 0.076 O3 #5 S2 #2 3.799 -0.133 0.137 -0.270 -16.990 3.807 0.133 O3 #5 O1 #3 2.520 2.376 3.794 -1.418 3.761 3.558 0.076 O4 #6 O3 #5 2.975 0.228 0.744 -0.516 10.543 3.590 0.076 O5 #7 S2 #2 3.432 -0.022 0.532 -0.555 -82.620 3.830 0.136 O5 #7 O3 #5 3.804 -0.068 0.036 -0.104 8.275 3.590 0.076 O6 #8 S1 #1 3.432 -0.022 0.532 -0.554 -82.618 3.830 0.136 O6 #8 O1 #3 3.804 -0.068 0.036 -0.104 8.275 3.590 0.076 O6 #8 O5 #7 2.889 0.474 1.134 -0.660 47.744 3.620 0.076 N1 #9 O4 #6 3.804 -0.072 0.064 -0.135 9.283 3.767 0.072 N1 #9 O5 #7 2.917 0.721 1.479 -0.758 12.060 3.767 0.072 N2 #10 O2 #4 3.804 -0.072 0.064 -0.135 9.283 3.767 0.072 N2 #10 O6 #8 2.917 0.721 1.478 -0.757 12.059 3.767 0.072 C1 #11 S2 #2 4.680 -0.075 0.015 -0.091 9.843 3.968 0.135 C1 #11 O1 #3 3.962 -0.062 0.036 -0.098 -1.716 3.771 0.068 C1 #11 O3 #5 2.871 0.862 1.657 -0.794 -1.767 3.771 0.068 C1 #11 N1 #9 3.186 0.304 0.836 -0.532 -1.790 3.914 0.070 C2 #12 S1 #1 4.680 -0.075 0.015 -0.091 9.843 3.968 0.135 C2 #12 O1 #3 2.871 0.863 1.657 -0.794 -1.767 3.771 0.068 C2 #12 O3 #5 3.962 -0.062 0.036 -0.098 -1.716 3.771 0.068 C2 #12 N2 #10 3.186 0.304 0.836 -0.532 -1.790 3.914 0.070 C3 #13 S1 #1 4.438 -0.098 0.031 -0.129 27.612 3.968 0.135 C3 #13 S2 #2 3.433 0.110 0.801 -0.691 26.684 3.968 0.135 C3 #13 O2 #4 3.321 0.030 0.359 -0.329 -17.929 3.795 0.069 C3 #13 O3 #5 3.478 -0.043 0.187 -0.230 -5.191 3.771 0.068 C3 #13 N2 #10 3.392 0.053 0.408 -0.355 -4.478 3.914 0.070 C3 #13 C1 #11 4.088 -0.064 0.042 -0.106 2.364 3.938 0.068 C3 #13 C2 #12 4.079 -0.065 0.043 -0.108 2.369 3.938 0.068 C4 #14 S1 #1 3.433 0.110 0.801 -0.691 26.685 3.968 0.135 C4 #14 S2 #2 4.438 -0.098 0.031 -0.129 27.612 3.968 0.135 C4 #14 O1 #3 3.478 -0.043 0.187 -0.230 -5.191 3.771 0.068 C4 #14 O4 #6 3.321 0.030 0.359 -0.329 -17.930 3.795 0.069 C4 #14 N1 #9 3.392 0.053 0.408 -0.355 -4.478 3.914 0.070 C4 #14 C1 #11 4.079 -0.065 0.043 -0.108 2.369 3.938 0.068 C4 #14 C2 #12 4.088 -0.064 0.042 -0.106 2.364 3.938 0.068 H1 #15 O1 #3 3.487 -0.033 0.019 -0.052 0.000 3.325 0.035 H1 #15 O3 #5 3.157 -0.031 0.068 -0.099 0.000 3.325 0.035 H1 #15 O4 #6 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034 H1 #15 O5 #7 2.814 0.085 0.307 -0.222 0.000 3.368 0.034 H1 #15 N1 #9 2.850 0.178 0.431 -0.254 0.000 3.563 0.030 H1 #15 N2 #10 2.912 0.119 0.339 -0.220 0.000 3.563 0.030 H1 #15 C3 #13 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028 H2 #16 O3 #5 2.518 0.484 0.912 -0.428 0.000 3.325 0.035 H2 #16 O4 #6 2.807 0.090 0.315 -0.225 0.000 3.368 0.034 H2 #16 O5 #7 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034 H2 #16 N1 #9 3.577 -0.030 0.028 -0.058 0.000 3.563 0.030 H2 #16 N2 #10 2.947 0.093 0.297 -0.204 0.000 3.563 0.030 H2 #16 C4 #14 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028 H3 #17 O4 #6 2.900 0.034 0.217 -0.182 0.000 3.368 0.034 H3 #17 O5 #7 2.840 0.067 0.276 -0.209 0.000 3.368 0.034 H3 #17 N2 #10 3.699 -0.028 0.018 -0.047 0.000 3.563 0.030 H4 #18 O1 #3 3.157 -0.031 0.068 -0.099 0.000 3.325 0.035 H4 #18 O2 #4 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034 H4 #18 O3 #5 3.487 -0.033 0.019 -0.052 0.000 3.325 0.035 H4 #18 O6 #8 2.814 0.085 0.307 -0.222 0.000 3.368 0.034 H4 #18 N1 #9 2.912 0.119 0.339 -0.220 0.000 3.563 0.030 H4 #18 N2 #10 2.850 0.178 0.431 -0.254 0.000 3.563 0.030 H4 #18 C4 #14 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028 H5 #19 O2 #4 2.900 0.034 0.217 -0.182 0.000 3.368 0.034 H5 #19 O6 #8 2.840 0.067 0.276 -0.209 0.000 3.368 0.034 H5 #19 N1 #9 3.698 -0.028 0.018 -0.047 0.000 3.563 0.030 H6 #20 O1 #3 2.517 0.484 0.912 -0.428 0.000 3.325 0.035 H6 #20 O2 #4 2.807 0.090 0.316 -0.225 0.000 3.368 0.034 H6 #20 O6 #8 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034 H6 #20 N1 #9 2.947 0.093 0.298 -0.204 0.000 3.563 0.030 H6 #20 N2 #10 3.577 -0.030 0.028 -0.058 0.000 3.563 0.030 H6 #20 C3 #13 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028 H7 #21 N1 #9 3.275 -0.017 0.086 -0.103 0.000 3.563 0.030 H8 #22 S1 #1 4.095 -0.039 0.012 -0.050 0.000 3.643 0.054 H8 #22 S2 #2 4.044 -0.041 0.014 -0.055 0.000 3.643 0.054 H8 #22 O3 #5 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035 H8 #22 N1 #9 2.605 0.639 1.089 -0.451 0.000 3.563 0.030 H8 #22 N2 #10 3.397 -0.027 0.054 -0.081 0.000 3.563 0.030 H8 #22 C1 #11 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H8 #22 H1 #15 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H9 #23 S2 #2 3.228 0.005 0.243 -0.238 0.000 3.643 0.054 H9 #23 O2 #4 2.706 0.190 0.475 -0.285 0.000 3.368 0.034 H9 #23 N1 #9 2.566 0.765 1.262 -0.497 0.000 3.563 0.030 H9 #23 N2 #10 3.859 -0.025 0.011 -0.035 0.000 3.563 0.030 H10 #24 N2 #10 3.275 -0.017 0.086 -0.103 0.000 3.563 0.030 H11 #25 S1 #1 4.044 -0.041 0.014 -0.055 0.000 3.643 0.054 H11 #25 S2 #2 4.095 -0.039 0.012 -0.050 0.000 3.643 0.054 H11 #25 O1 #3 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035 H11 #25 N1 #9 3.397 -0.027 0.054 -0.081 0.000 3.563 0.030 H11 #25 N2 #10 2.605 0.639 1.089 -0.451 0.000 3.563 0.030 H11 #25 C2 #12 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H11 #25 H4 #18 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H12 #26 S1 #1 3.228 0.005 0.243 -0.238 0.000 3.643 0.054 H12 #26 O4 #6 2.706 0.190 0.475 -0.285 0.000 3.368 0.034 H12 #26 N1 #9 3.859 -0.025 0.011 -0.035 0.000 3.563 0.030 H12 #26 N2 #10 2.566 0.765 1.262 -0.497 0.000 3.563 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N-DIMETHYL-1-HYDROXY-2(1H)-PYRIDINONE-6-CARBOXAMIDE 981051409 New Structure Name/Conformational Index: DAHBAP RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 -O- O2 #2 O=CN O3 #3 O=CN N1 #4 NC=O N2 #5 NC=O C6 #6 C=C C5 #7 C=C C4 #8 C=C C3 #9 C=C C2 #10 C=ON C7 #11 C=ON C8 #12 CR C9 #13 CR H3 #14 HC H4 #15 HC H5 #16 HC H1 #17 HO H81 #18 HC H82 #19 HC H83 #20 HC H91 #21 HC H92 #22 HC H93 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 7 O3 #3 7 N1 #4 10 N2 #5 10 C6 #6 2 C5 #7 2 C4 #8 2 C3 #9 2 C2 #10 3 C7 #11 3 C8 #12 1 C9 #13 1 H3 #14 5 H4 #15 5 H5 #16 5 H1 #17 21 H81 #18 5 H82 #19 5 H83 #20 5 H91 #21 5 H92 #22 5 H93 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 C6 #6 0.000 C5 #7 0.000 C4 #8 0.000 C3 #9 0.000 C2 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H1 #17 0.000 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.435 O2 #2 -0.570 O3 #3 -0.570 N1 #4 -0.134 N2 #5 -0.660 C6 #6 0.123 C5 #7 -0.150 C4 #8 -0.150 C3 #9 -0.136 C2 #10 0.616 C7 #11 0.616 C8 #12 0.300 C9 #13 0.300 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H1 #17 0.400 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 41.42851 Bond Stretching 1.20982 Angle Bending 8.52329 Out-of-Plane Bending -0.06560 Stretch-Bend 0.73813 Bond Torsion Rotatable Bonds 5.20602 Ring Bonds 1.85690 Total Torsion 7.06292 Nonbonded vdW Repulsion 47.28581 vdW Attraction -24.30628 Net vdW 22.97952 Electrostatic 0.98044 RMS gradient = 3.92E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #4 6 10 0 1.411 1.410 0.001 0.001 5.982 O1 #1 H1 #17 6 21 0 0.980 0.972 0.008 0.038 7.794 O2 #2 C2 #10 7 3 0 1.228 1.222 0.006 0.037 12.950 O3 #3 C7 #11 7 3 0 1.232 1.222 0.010 0.093 12.950 N1 #4 C6 #6 10 2 0 1.373 1.362 0.011 0.057 6.329 N1 #4 C2 #10 10 3 0 1.377 1.369 0.008 0.029 5.829 N2 #5 C7 #11 10 3 0 1.390 1.369 0.021 0.177 5.829 N2 #5 C8 #12 10 1 0 1.453 1.436 0.017 0.090 4.664 N2 #5 C9 #13 10 1 0 1.456 1.436 0.020 0.127 4.664 C6 #6 C5 #7 2 2 0 1.344 1.333 0.011 0.086 9.505 C6 #6 C7 #11 2 3 1 1.491 1.468 0.023 0.165 4.565 C5 #7 C4 #8 2 2 1 1.447 1.430 0.017 0.112 5.310 C5 #7 H3 #14 2 5 0 1.086 1.083 0.003 0.004 5.170 C4 #8 C3 #9 2 2 0 1.342 1.333 0.009 0.051 9.505 C4 #8 H4 #15 2 5 0 1.086 1.083 0.003 0.003 5.170 C3 #9 C2 #10 2 3 1 1.489 1.468 0.021 0.136 4.565 C3 #9 H5 #16 2 5 0 1.082 1.083 -0.001 0.000 5.170 C8 #12 H81 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #12 H82 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #12 H83 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #13 H91 #21 1 5 0 1.091 1.093 -0.002 0.001 4.766 C9 #13 H92 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #13 H93 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.2098 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 H1 10 6 21 0 101.524 99.688 1.836 0.067 0.923 O1 N1 #4 C6 6 10 2 0 117.795 111.609 6.186 1.128 1.405 O1 N1 #4 C2 6 10 3 0 117.130 110.133 6.997 0.980 0.960 C6 N1 #4 C2 2 10 3 0 124.839 120.703 4.136 0.364 1.000 C7 N2 #5 C8 3 10 1 0 118.431 119.600 -1.169 0.025 0.821 C7 N2 #5 C9 3 10 1 0 124.871 119.600 5.271 0.482 0.821 C8 N2 #5 C9 1 10 1 0 115.952 117.909 -1.957 0.095 1.117 N1 C6 #6 C5 10 2 2 0 119.492 120.828 -1.336 0.040 1.003 N1 C6 #6 C7 10 2 3 1 122.674 115.698 6.976 1.055 1.039 C5 C6 #6 C7 2 2 3 1 117.812 111.297 6.515 0.484 0.545 C6 C5 #7 C4 2 2 2 1 119.821 121.550 -1.729 0.050 0.747 C6 C5 #7 H3 2 2 5 0 121.514 121.004 0.510 0.003 0.535 C4 C5 #7 H3 2 2 5 1 118.661 118.442 0.219 0.000 0.463 C5 C4 #8 C3 2 2 2 1 120.921 121.550 -0.629 0.007 0.747 C5 C4 #8 H4 2 2 5 1 118.112 118.442 -0.330 0.001 0.463 C3 C4 #8 H4 2 2 5 0 120.964 121.004 -0.040 0.000 0.535 C4 C3 #9 C2 2 2 3 1 119.649 111.297 8.352 0.785 0.545 C4 C3 #9 H5 2 2 5 0 123.264 121.004 2.260 0.059 0.535 C2 C3 #9 H5 3 2 5 1 117.084 117.291 -0.207 0.000 0.487 O2 C2 #10 N1 7 3 10 0 123.646 127.152 -3.506 0.250 0.907 O2 C2 #10 C3 7 3 2 1 121.131 122.623 -1.492 0.046 0.936 N1 C2 #10 C3 10 3 2 1 115.222 111.721 3.501 0.273 1.042 O3 C7 #11 N2 7 3 10 0 123.234 127.152 -3.918 0.314 0.907 O3 C7 #11 C6 7 3 2 1 118.593 122.623 -4.030 0.343 0.936 N2 C7 #11 C6 10 3 2 1 118.097 111.721 6.376 0.887 1.042 N2 C8 #12 H81 10 1 5 0 108.596 107.646 0.950 0.015 0.740 N2 C8 #12 H82 10 1 5 0 112.341 107.646 4.695 0.346 0.740 N2 C8 #12 H83 10 1 5 0 108.974 107.646 1.328 0.028 0.740 H81 C8 #12 H82 5 1 5 0 108.736 108.836 -0.100 0.000 0.516 H81 C8 #12 H83 5 1 5 0 109.479 108.836 0.643 0.005 0.516 H82 C8 #12 H83 5 1 5 0 108.683 108.836 -0.153 0.000 0.516 N2 C9 #13 H91 10 1 5 0 112.216 107.646 4.570 0.328 0.740 N2 C9 #13 H92 10 1 5 0 108.727 107.646 1.081 0.019 0.740 N2 C9 #13 H93 10 1 5 0 109.021 107.646 1.375 0.030 0.740 H91 C9 #13 H92 5 1 5 0 109.542 108.836 0.706 0.006 0.516 H91 C9 #13 H93 5 1 5 0 108.013 108.836 -0.823 0.008 0.516 H92 C9 #13 H93 5 1 5 0 109.282 108.836 0.446 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 8.5233 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 H1 10 6 21 0 101.524 1.836 0.001 0.002 0.419 H1 O1 #1 N1 21 6 10 0 101.524 1.836 0.008 0.006 0.158 O1 N1 #4 C6 6 10 2 0 117.795 6.186 0.001 0.006 0.300 C6 N1 #4 O1 2 10 6 0 117.795 6.186 0.011 0.053 0.300 O1 N1 #4 C2 6 10 3 0 117.130 6.997 0.001 0.011 0.513 C2 N1 #4 O1 3 10 6 0 117.130 6.997 0.008 0.074 0.497 C6 N1 #4 C2 2 10 3 0 124.839 4.136 0.011 0.035 0.300 C2 N1 #4 C6 3 10 2 0 124.839 4.136 0.008 0.026 0.300 C7 N2 #5 C8 3 10 1 0 118.431 -1.169 0.021 -0.021 0.340 C8 N2 #5 C7 1 10 3 0 118.431 -1.169 0.017 0.001 -0.021 C7 N2 #5 C9 3 10 1 0 124.871 5.271 0.021 0.095 0.340 C9 N2 #5 C7 1 10 3 0 124.871 5.271 0.020 -0.006 -0.021 C8 N2 #5 C9 1 10 1 0 115.952 -1.957 0.017 -0.005 0.063 C9 N2 #5 C8 1 10 1 0 115.952 -1.957 0.020 -0.006 0.063 N1 C6 #6 C5 10 2 2 0 119.492 -1.336 0.011 -0.011 0.300 C5 C6 #6 N1 2 2 10 0 119.492 -1.336 0.011 -0.011 0.300 N1 C6 #6 C7 10 2 3 1 122.674 6.976 0.011 0.059 0.300 C7 C6 #6 N1 3 2 10 1 122.674 6.976 0.023 0.120 0.300 C5 C6 #6 C7 2 2 3 2 117.812 6.515 0.011 0.029 0.155 C7 C6 #6 C5 3 2 2 2 117.812 6.515 0.023 0.042 0.112 C6 C5 #7 C4 2 2 2 1 119.821 -1.729 0.011 -0.011 0.219 C4 C5 #7 C6 2 2 2 1 119.821 -1.729 0.017 -0.019 0.250 C6 C5 #7 H3 2 2 5 0 121.514 0.510 0.011 0.003 0.207 H3 C5 #7 C6 5 2 2 0 121.514 0.510 0.003 0.001 0.157 C4 C5 #7 H3 2 2 5 1 118.661 0.219 0.017 0.003 0.267 H3 C5 #7 C4 5 2 2 1 118.661 0.219 0.003 0.000 0.159 C5 C4 #8 C3 2 2 2 1 120.921 -0.629 0.017 -0.007 0.250 C3 C4 #8 C5 2 2 2 1 120.921 -0.629 0.009 -0.003 0.219 C5 C4 #8 H4 2 2 5 1 118.112 -0.330 0.017 -0.004 0.267 H4 C4 #8 C5 5 2 2 1 118.112 -0.330 0.003 0.000 0.159 C3 C4 #8 H4 2 2 5 0 120.964 -0.040 0.009 0.000 0.207 H4 C4 #8 C3 5 2 2 0 120.964 -0.040 0.003 0.000 0.157 C4 C3 #9 C2 2 2 3 2 119.649 8.352 0.009 0.028 0.155 C2 C3 #9 C4 3 2 2 2 119.649 8.352 0.021 0.049 0.112 C4 C3 #9 H5 2 2 5 0 123.264 2.260 0.009 0.010 0.207 H5 C3 #9 C4 5 2 2 0 123.264 2.260 -0.001 -0.001 0.157 C2 C3 #9 H5 3 2 5 1 117.084 -0.207 0.021 -0.003 0.264 H5 C3 #9 C2 5 2 3 1 117.084 -0.207 -0.001 0.000 0.156 O2 C2 #10 N1 7 3 10 0 123.646 -3.506 0.006 -0.043 0.771 N1 C2 #10 O2 10 3 7 0 123.646 -3.506 0.008 -0.026 0.353 O2 C2 #10 C3 7 3 2 1 121.131 -1.492 0.006 -0.019 0.794 C3 C2 #10 O2 2 3 7 1 121.131 -1.492 0.021 -0.017 0.214 N1 C2 #10 C3 10 3 2 1 115.222 3.501 0.008 0.045 0.600 C3 C2 #10 N1 2 3 10 1 115.222 3.501 0.021 0.054 0.298 O3 C7 #11 N2 7 3 10 0 123.234 -3.918 0.010 -0.077 0.771 N2 C7 #11 O3 10 3 7 0 123.234 -3.918 0.021 -0.073 0.353 O3 C7 #11 C6 7 3 2 1 118.593 -4.030 0.010 -0.081 0.794 C6 C7 #11 O3 2 3 7 1 118.593 -4.030 0.023 -0.050 0.214 N2 C7 #11 C6 10 3 2 1 118.097 6.376 0.021 0.202 0.600 C6 C7 #11 N2 2 3 10 1 118.097 6.376 0.023 0.109 0.298 N2 C8 #12 H81 10 1 5 0 108.596 0.950 0.017 0.010 0.261 H81 C8 #12 N2 5 1 10 0 108.596 0.950 0.001 0.000 0.043 N2 C8 #12 H82 10 1 5 0 112.341 4.695 0.017 0.051 0.261 H82 C8 #12 N2 5 1 10 0 112.341 4.695 0.000 0.000 0.043 N2 C8 #12 H83 10 1 5 0 108.974 1.328 0.017 0.014 0.261 H83 C8 #12 N2 5 1 10 0 108.974 1.328 0.001 0.000 0.043 H81 C8 #12 H82 5 1 5 0 108.736 -0.100 0.001 0.000 0.115 H82 C8 #12 H81 5 1 5 0 108.736 -0.100 0.000 0.000 0.115 H81 C8 #12 H83 5 1 5 0 109.479 0.643 0.001 0.000 0.115 H83 C8 #12 H81 5 1 5 0 109.479 0.643 0.001 0.000 0.115 H82 C8 #12 H83 5 1 5 0 108.683 -0.153 0.000 0.000 0.115 H83 C8 #12 H82 5 1 5 0 108.683 -0.153 0.001 0.000 0.115 N2 C9 #13 H91 10 1 5 0 112.216 4.570 0.020 0.060 0.261 H91 C9 #13 N2 5 1 10 0 112.216 4.570 -0.002 -0.001 0.043 N2 C9 #13 H92 10 1 5 0 108.727 1.081 0.020 0.014 0.261 H92 C9 #13 N2 5 1 10 0 108.727 1.081 0.001 0.000 0.043 N2 C9 #13 H93 10 1 5 0 109.021 1.375 0.020 0.018 0.261 H93 C9 #13 N2 5 1 10 0 109.021 1.375 0.001 0.000 0.043 H91 C9 #13 H92 5 1 5 0 109.542 0.706 -0.002 0.000 0.115 H92 C9 #13 H91 5 1 5 0 109.542 0.706 0.001 0.000 0.115 H91 C9 #13 H93 5 1 5 0 108.013 -0.823 -0.002 0.000 0.115 H93 C9 #13 H91 5 1 5 0 108.013 -0.823 0.001 0.000 0.115 H92 C9 #13 H93 5 1 5 0 109.282 0.446 0.001 0.000 0.115 H93 C9 #13 H92 5 1 5 0 109.282 0.446 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7381 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C6 C2 #10 6 10 2 3 -4.729 -0.010 -0.020 O1 N1 C2 C6 #6 6 10 3 2 4.701 -0.010 -0.020 C6 N1 C2 O1 #1 2 10 3 6 -5.098 -0.011 -0.020 C7 N2 C8 C9 #13 3 10 1 1 8.449 -0.031 -0.020 C7 N2 C9 C8 #12 3 10 1 1 -9.060 -0.036 -0.020 C8 N2 C9 C7 #11 1 10 1 3 8.261 -0.030 -0.020 N1 C6 C5 C7 #11 10 2 2 3 1.465 0.001 0.020 N1 C6 C7 C5 #7 10 2 3 2 -1.515 0.001 0.020 C5 C6 C7 N1 #4 2 2 3 10 1.442 0.001 0.020 C6 C5 C4 H3 #14 2 2 2 5 0.569 0.000 0.013 C6 C5 H3 C4 #8 2 2 5 2 -0.579 0.000 0.013 C4 C5 H3 C6 #6 2 2 5 2 0.563 0.000 0.013 C5 C4 C3 H4 #15 2 2 2 5 0.495 0.000 0.013 C5 C4 H4 C3 #9 2 2 5 2 -0.482 0.000 0.013 C3 C4 H4 C5 #7 2 2 5 2 0.495 0.000 0.013 C4 C3 C2 H5 #16 2 2 3 5 0.562 0.000 0.012 C4 C3 H5 C2 #10 2 2 5 3 -0.584 0.000 0.012 C2 C3 H5 C4 #8 3 2 5 2 0.548 0.000 0.012 O2 C2 N1 C3 #9 7 3 10 2 -0.254 0.000 0.116 O2 C2 C3 N1 #4 7 3 2 10 0.247 0.000 0.116 N1 C2 C3 O2 #2 10 3 2 7 -0.234 0.000 0.116 O3 C7 N2 C6 #6 7 3 10 2 -2.862 0.021 0.116 O3 C7 C6 N2 #5 7 3 2 10 2.726 0.019 0.116 N2 C7 C6 O3 #3 10 3 2 7 -2.713 0.019 0.116 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0656 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #4 C6 #6 C5 6 10 2 2 0 175.531 0.036 0.000 6.000 0.000 O1 N1 #4 C6 #6 C7 6 10 2 3 2 -2.728 0.014 0.000 6.000 0.000 O1 N1 #4 C2 #10 O2 6 10 3 7 0 2.765 0.677 1.107 8.631 -0.452 O1 N1 #4 C2 #10 C3 6 10 3 2 2 -176.954 0.017 0.000 6.000 0.000 O2 C2 #10 N1 #4 C6 7 3 10 2 0 177.035 0.016 0.000 6.000 0.000 O2 C2 #10 C3 #9 C4 7 3 2 2 1 -177.746 0.003 0.362 1.978 0.000 O2 C2 #10 C3 #9 H5 7 3 2 5 1 1.623 0.002 0.000 2.046 0.000 O3 C7 #11 N2 #5 C8 7 3 10 1 0 -10.943 -0.225 -0.319 6.294 -0.147 O3 C7 #11 N2 #5 C9 7 3 10 1 0 179.372 0.001 -0.319 6.294 -0.147 O3 C7 #11 C6 #6 N1 7 3 2 10 1 114.922 2.056 0.000 2.500 0.000 O3 C7 #11 C6 #6 C5 7 3 2 2 1 -63.365 1.843 0.362 1.978 0.000 N1 C6 #6 C5 #7 C4 10 2 2 2 0 0.894 0.003 0.000 12.000 0.000 N1 C6 #6 C5 #7 H3 10 2 2 5 0 -178.439 0.009 0.000 12.000 0.000 N1 C6 #6 C7 #11 N2 10 2 3 10 1 -68.169 2.154 0.000 2.500 0.000 N1 C2 #10 C3 #9 C4 10 3 2 2 1 1.981 0.476 0.095 1.583 0.380 N1 C2 #10 C3 #9 H5 10 3 2 5 1 -178.650 0.001 0.000 1.395 0.227 N2 C7 #11 C6 #6 C5 10 3 2 2 1 113.544 1.728 0.095 1.583 0.380 C6 N1 #4 O1 #1 H1 2 10 6 21 0 -169.029 -0.051 1.200 0.500 -1.000 C6 N1 #4 C2 #10 C3 2 10 3 2 2 -2.684 0.013 0.000 6.000 0.000 C6 C5 #7 C4 #8 C3 2 2 2 2 1 -1.469 0.971 0.094 1.621 0.877 C6 C5 #7 C4 #8 H4 2 2 2 5 1 179.092 0.000 0.317 1.421 -0.870 C6 C7 #11 N2 #5 C8 2 3 10 1 2 172.301 0.108 0.000 6.000 0.000 C6 C7 #11 N2 #5 C9 2 3 10 1 2 2.617 0.013 0.000 6.000 0.000 C5 C6 #6 N1 #4 C2 2 2 10 3 0 1.296 0.003 0.000 6.000 0.000 C5 C4 #8 C3 #9 C2 2 2 2 3 0 -0.036 0.000 0.000 12.000 0.000 C5 C4 #8 C3 #9 H5 2 2 2 5 0 -179.364 0.001 0.000 12.000 0.000 C4 C5 #7 C6 #6 C7 2 2 2 3 0 179.237 0.002 0.000 12.000 0.000 C3 C4 #8 C5 #7 H3 2 2 2 5 1 177.882 -0.001 0.317 1.421 -0.870 C2 N1 #4 O1 #1 H1 3 10 6 21 0 5.656 -0.610 0.529 0.000 -1.163 C2 N1 #4 C6 #6 C7 3 10 2 3 2 -176.963 0.017 0.000 6.000 0.000 C2 C3 #9 C4 #8 H4 3 2 2 5 0 179.386 0.001 0.000 12.000 0.000 C7 N2 #5 C8 #12 H81 3 10 1 5 0 -108.193 0.527 -2.099 1.363 0.021 C7 N2 #5 C8 #12 H82 3 10 1 5 0 12.117 -1.997 -2.099 1.363 0.021 C7 N2 #5 C8 #12 H83 3 10 1 5 0 132.616 0.418 -2.099 1.363 0.021 C7 N2 #5 C9 #13 H91 3 10 1 5 0 -23.862 -1.772 -2.099 1.363 0.021 C7 N2 #5 C9 #13 H92 3 10 1 5 0 97.468 0.441 -2.099 1.363 0.021 C7 N2 #5 C9 #13 H93 3 10 1 5 0 -143.475 0.291 -2.099 1.363 0.021 C7 C6 #6 C5 #7 H3 3 2 2 5 0 -0.095 0.000 0.000 12.000 0.000 C8 N2 #5 C9 #13 H91 1 10 1 5 0 166.224 0.097 0.000 0.000 0.779 C8 N2 #5 C9 #13 H92 1 10 1 5 0 -72.445 0.080 0.000 0.000 0.779 C8 N2 #5 C9 #13 H93 1 10 1 5 0 46.612 0.092 0.000 0.000 0.779 C9 N2 #5 C8 #12 H81 1 10 1 5 0 62.403 0.003 0.000 0.000 0.779 C9 N2 #5 C8 #12 H82 1 10 1 5 0 -177.287 0.004 0.000 0.000 0.779 C9 N2 #5 C8 #12 H83 1 10 1 5 0 -56.788 0.005 0.000 0.000 0.779 H3 C5 #7 C4 #8 H4 5 2 2 5 1 -1.556 -0.405 -0.406 1.767 0.000 H4 C4 #8 C3 #9 H5 5 2 2 5 0 0.058 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.0629 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 29.166 22.980 47.286 -24.306 0.980 5.206 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.712 0.839 1.673 -0.834 22.382 3.526 0.076 O3 #3 O1 #1 3.666 -0.072 0.046 -0.118 22.186 3.526 0.076 N1 #4 O3 #3 3.395 -0.035 0.217 -0.253 5.502 3.717 0.070 N2 #5 O1 #1 3.155 0.139 0.571 -0.431 29.788 3.742 0.071 N2 #5 N1 #4 3.181 0.286 0.819 -0.533 6.793 3.890 0.072 C6 #6 O2 #2 3.564 -0.027 0.198 -0.225 -4.848 3.916 0.061 C5 #7 O1 #1 3.619 -0.037 0.180 -0.217 4.435 3.936 0.063 C5 #7 O2 #2 4.050 -0.058 0.039 -0.098 6.924 3.916 0.061 C5 #7 O3 #3 2.960 0.853 1.599 -0.745 7.074 3.916 0.061 C5 #7 N2 #5 3.431 0.121 0.524 -0.403 7.086 4.055 0.068 C4 #8 O1 #1 4.150 -0.057 0.032 -0.089 5.164 3.936 0.063 C4 #8 O2 #2 3.562 -0.027 0.199 -0.226 5.896 3.916 0.061 C4 #8 O3 #3 4.328 -0.047 0.017 -0.063 6.485 3.916 0.061 C4 #8 N1 #4 2.741 3.454 5.151 -1.697 1.787 4.055 0.068 C3 #9 O1 #1 3.718 -0.053 0.129 -0.182 3.904 3.936 0.063 C3 #9 C6 #6 2.806 3.814 5.621 -1.807 -1.459 4.193 0.068 C2 #10 N2 #5 4.491 -0.046 0.013 -0.059 -29.721 3.938 0.070 C2 #10 C5 #7 2.822 2.790 4.268 -1.478 -8.006 4.095 0.067 C7 #11 O1 #1 2.837 1.107 1.996 -0.889 -23.128 3.799 0.067 C7 #11 C4 #8 3.774 -0.042 0.186 -0.228 -6.014 4.095 0.067 C7 #11 C3 #9 4.295 -0.062 0.036 -0.098 -6.379 4.095 0.067 C7 #11 C2 #10 3.805 -0.062 0.121 -0.183 24.483 3.984 0.068 C8 #12 O1 #1 4.200 -0.050 0.017 -0.067 -10.212 3.771 0.068 C8 #12 O3 #3 2.777 1.210 2.136 -0.926 -15.072 3.747 0.067 C8 #12 N1 #4 4.496 -0.045 0.011 -0.056 -2.927 3.914 0.070 C8 #12 C6 #6 3.800 -0.050 0.160 -0.210 2.396 4.075 0.067 C9 #13 O1 #1 3.156 0.162 0.594 -0.432 -13.538 3.771 0.068 C9 #13 O3 #3 3.653 -0.065 0.092 -0.157 -11.504 3.747 0.067 C9 #13 N1 #4 3.221 0.244 0.740 -0.496 -4.068 3.914 0.070 C9 #13 C6 #6 2.928 1.759 2.888 -1.128 3.098 4.075 0.067 C9 #13 C5 #7 3.841 -0.055 0.140 -0.196 -3.841 4.075 0.067 C9 #13 C2 #10 4.323 -0.055 0.022 -0.076 14.028 3.961 0.068 H3 #14 O3 #3 2.874 0.014 0.185 -0.171 -9.710 3.280 0.036 H3 #14 N1 #4 3.346 -0.024 0.066 -0.090 -1.468 3.563 0.030 H3 #14 N2 #5 3.607 -0.029 0.025 -0.055 -8.992 3.563 0.030 H3 #14 C3 #9 3.390 -0.003 0.099 -0.102 -1.473 3.793 0.025 H3 #14 C2 #10 3.908 -0.023 0.011 -0.034 7.747 3.633 0.027 H3 #14 C7 #11 2.637 0.643 1.079 -0.436 8.558 3.633 0.027 H4 #15 N1 #4 3.826 -0.025 0.012 -0.037 -1.716 3.563 0.030 H4 #15 C6 #6 3.379 -0.001 0.103 -0.104 1.345 3.793 0.025 H4 #15 C2 #10 3.450 -0.024 0.053 -0.077 6.571 3.633 0.027 H4 #15 H3 #14 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H5 #16 O2 #2 2.618 0.224 0.536 -0.312 -7.981 3.280 0.036 H5 #16 N1 #4 3.388 -0.026 0.056 -0.083 -1.451 3.563 0.030 H5 #16 C6 #6 3.887 -0.024 0.018 -0.042 1.561 3.793 0.025 H5 #16 C5 #7 3.433 -0.009 0.085 -0.094 -1.609 3.793 0.025 H5 #16 H4 #15 2.494 0.047 0.181 -0.134 2.203 2.970 0.022 H1 #17 O2 #2 2.121 0.013 0.109 -0.095 -34.874 2.443 0.019 H1 #17 C6 #6 3.121 -0.017 0.093 -0.110 3.877 3.403 0.031 H1 #17 C2 #10 2.253 1.497 2.263 -0.765 26.624 3.299 0.033 H81 #18 O3 #3 3.444 -0.033 0.019 -0.053 0.000 3.280 0.036 H81 #18 C7 #11 3.071 0.051 0.214 -0.164 0.000 3.633 0.027 H81 #18 C9 #13 2.735 0.367 0.699 -0.333 0.000 3.599 0.028 H82 #19 O3 #3 2.359 0.947 1.557 -0.610 0.000 3.280 0.036 H82 #19 C6 #6 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025 H82 #19 C7 #11 2.550 0.945 1.485 -0.540 0.000 3.633 0.027 H82 #19 C9 #13 3.414 -0.025 0.055 -0.079 0.000 3.599 0.028 H83 #20 O3 #3 3.595 -0.029 0.011 -0.040 0.000 3.280 0.036 H83 #20 C7 #11 3.222 0.002 0.122 -0.120 0.000 3.633 0.027 H83 #20 C9 #13 2.698 0.439 0.802 -0.362 0.000 3.599 0.028 H91 #21 O1 #1 3.076 -0.024 0.094 -0.117 0.000 3.325 0.035 H91 #21 N1 #4 2.750 0.312 0.631 -0.319 0.000 3.563 0.030 H91 #21 C6 #6 2.540 1.371 2.023 -0.652 0.000 3.793 0.025 H91 #21 C5 #7 3.241 0.032 0.169 -0.137 0.000 3.793 0.025 H91 #21 C4 #8 4.001 -0.022 0.012 -0.035 0.000 3.793 0.025 H91 #21 C2 #10 3.620 -0.027 0.029 -0.056 0.000 3.633 0.027 H91 #21 C7 #11 2.703 0.474 0.847 -0.372 0.000 3.633 0.027 H91 #21 C8 #12 3.400 -0.024 0.057 -0.081 0.000 3.599 0.028 H92 #22 O1 #1 2.799 0.072 0.288 -0.216 0.000 3.325 0.035 H92 #22 N1 #4 3.308 -0.021 0.076 -0.097 0.000 3.563 0.030 H92 #22 C6 #6 3.415 -0.006 0.091 -0.097 0.000 3.793 0.025 H92 #22 C7 #11 3.074 0.049 0.212 -0.163 0.000 3.633 0.027 H92 #22 C8 #12 2.816 0.240 0.515 -0.276 0.000 3.599 0.028 H92 #22 H81 #18 2.644 0.000 0.092 -0.092 0.000 2.970 0.022 H93 #23 C6 #6 3.863 -0.024 0.019 -0.044 0.000 3.793 0.025 H93 #23 C7 #11 3.326 -0.015 0.083 -0.098 0.000 3.633 0.027 H93 #23 C8 #12 2.629 0.608 1.036 -0.428 0.000 3.599 0.028 H93 #23 H81 #18 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022 H93 #23 H83 #20 2.398 0.108 0.281 -0.173 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,5-DICHLORO-2,5-DIMETHYL-2,5-DISILAHEXANE (AT 150 DEG.K) 981051409 New Structure Name/Conformational Index: DAHNAB ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI CL1 #2 CL C1 #3 CR C2 #4 CR C3 #5 CR H11 #6 HC H12 #7 HC H13 #8 HC H21 #9 HC H22 #10 HC H31 #11 HC H32 #12 HC H33 #13 HC C2A #14 CR SI1A #15 SI H21A #16 HC H22A #17 HC CL1A #18 CL C1A #19 CR C3A #20 CR H11A #21 HC H12A #22 HC H13A #23 HC H31A #24 HC H32A #25 HC H33A #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 CL1 #2 12 C1 #3 1 C2 #4 1 C3 #5 1 H11 #6 5 H12 #7 5 H13 #8 5 H21 #9 5 H22 #10 5 H31 #11 5 H32 #12 5 H33 #13 5 C2A #14 1 SI1A #15 19 H21A #16 5 H22A #17 5 CL1A #18 12 C1A #19 1 C3A #20 1 H11A #21 5 H12A #22 5 H13A #23 5 H31A #24 5 H32A #25 5 H33A #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 H11 #6 0.000 H12 #7 0.000 H13 #8 0.000 H21 #9 0.000 H22 #10 0.000 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 C2A #14 0.000 SI1A #15 0.000 H21A #16 0.000 H22A #17 0.000 CL1A #18 0.000 C1A #19 0.000 C3A #20 0.000 H11A #21 0.000 H12A #22 0.000 H13A #23 0.000 H31A #24 0.000 H32A #25 0.000 H33A #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.612 CL1 #2 -0.370 C1 #3 -0.081 C2 #4 -0.081 C3 #5 -0.081 H11 #6 0.000 H12 #7 0.000 H13 #8 0.000 H21 #9 0.000 H22 #10 0.000 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 C2A #14 -0.081 SI1A #15 0.612 H21A #16 0.000 H22A #17 0.000 CL1A #18 -0.370 C1A #19 -0.081 C3A #20 -0.081 H11A #21 0.000 H12A #22 0.000 H13A #23 0.000 H31A #24 0.000 H32A #25 0.000 H33A #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 1.89670 Bond Stretching 2.38092 Angle Bending 2.86452 Out-of-Plane Bending 0.00000 Stretch-Bend -3.07598 Bond Torsion Rotatable Bonds -1.75934 Ring Bonds 0.00000 Total Torsion -1.75934 Nonbonded vdW Repulsion 13.53040 vdW Attraction -12.78892 Net vdW 0.74148 Electrostatic 0.74509 RMS gradient = 2.03E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 CL1 #2 19 12 0 2.058 2.050 0.008 0.012 2.838 SI1 #1 C1 #3 19 1 0 1.859 1.830 0.029 0.169 2.866 SI1 #1 C2 #4 19 1 0 1.893 1.830 0.063 0.729 2.866 SI1 #1 C3 #5 19 1 0 1.857 1.830 0.027 0.146 2.866 C1 #3 H11 #6 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #3 H12 #7 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #3 H13 #8 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #4 H21 #9 1 5 0 1.097 1.093 0.004 0.005 4.766 C2 #4 H22 #10 1 5 0 1.097 1.093 0.004 0.006 4.766 C2 #4 C2A #14 1 1 0 1.537 1.508 0.029 0.240 4.258 C3 #5 H31 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #5 H32 #12 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 H33 #13 1 5 0 1.094 1.093 0.001 0.001 4.766 C2A #14 SI1A #15 1 19 0 1.893 1.830 0.063 0.729 2.866 C2A #14 H21A #16 1 5 0 1.097 1.093 0.004 0.005 4.766 C2A #14 H22A #17 1 5 0 1.097 1.093 0.004 0.005 4.766 SI1A #15 CL1A #18 19 12 0 2.058 2.050 0.008 0.012 2.838 SI1A #15 C1A #19 19 1 0 1.860 1.830 0.030 0.169 2.866 SI1A #15 C3A #20 19 1 0 1.857 1.830 0.027 0.146 2.866 C1A #19 H11A #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C1A #19 H12A #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C1A #19 H13A #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C3A #20 H31A #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C3A #20 H32A #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C3A #20 H33A #26 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.3809 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 SI1 #1 C1 12 19 1 0 108.018 108.947 -0.929 0.014 0.729 CL1 SI1 #1 C2 12 19 1 0 107.722 108.947 -1.225 0.024 0.729 CL1 SI1 #1 C3 12 19 1 0 108.333 108.947 -0.614 0.006 0.729 C1 SI1 #1 C2 1 19 1 0 110.247 113.339 -3.092 0.132 0.616 C1 SI1 #1 C3 1 19 1 0 111.259 113.339 -2.079 0.059 0.616 C2 SI1 #1 C3 1 19 1 0 111.123 113.339 -2.216 0.067 0.616 SI1 C1 #3 H11 19 1 5 0 111.100 113.195 -2.095 0.044 0.450 SI1 C1 #3 H12 19 1 5 0 111.093 113.195 -2.102 0.044 0.450 SI1 C1 #3 H13 19 1 5 0 110.856 113.195 -2.339 0.055 0.450 H11 C1 #3 H12 5 1 5 0 107.950 108.836 -0.886 0.009 0.516 H11 C1 #3 H13 5 1 5 0 107.854 108.836 -0.982 0.011 0.516 H12 C1 #3 H13 5 1 5 0 107.845 108.836 -0.991 0.011 0.516 SI1 C2 #4 H21 19 1 5 0 107.179 113.195 -6.016 0.372 0.450 SI1 C2 #4 H22 19 1 5 0 107.526 113.195 -5.669 0.330 0.450 SI1 C2 #4 C2A 19 1 1 0 115.681 115.436 0.245 0.001 0.755 H21 C2 #4 H22 5 1 5 0 106.452 108.836 -2.384 0.065 0.516 H21 C2 #4 C2A 5 1 1 0 109.776 110.549 -0.773 0.008 0.636 H22 C2 #4 C2A 5 1 1 0 109.801 110.549 -0.748 0.008 0.636 SI1 C3 #5 H31 19 1 5 0 111.294 113.195 -1.901 0.036 0.450 SI1 C3 #5 H32 19 1 5 0 110.879 113.195 -2.316 0.054 0.450 SI1 C3 #5 H33 19 1 5 0 111.059 113.195 -2.136 0.046 0.450 H31 C3 #5 H32 5 1 5 0 107.828 108.836 -1.008 0.012 0.516 H31 C3 #5 H33 5 1 5 0 107.819 108.836 -1.017 0.012 0.516 H32 C3 #5 H33 5 1 5 0 107.808 108.836 -1.028 0.012 0.516 C2 C2A #14 SI1A 1 1 19 0 115.683 115.436 0.247 0.001 0.755 C2 C2A #14 H21A 1 1 5 0 109.776 110.549 -0.773 0.008 0.636 C2 C2A #14 H22A 1 1 5 0 109.806 110.549 -0.743 0.008 0.636 SI1A C2A #14 H21A 19 1 5 0 107.177 113.195 -6.018 0.372 0.450 SI1A C2A #14 H22A 19 1 5 0 107.523 113.195 -5.672 0.330 0.450 H21A C2A #14 H22A 5 1 5 0 106.449 108.836 -2.387 0.066 0.516 C2A SI1A #15 CL1A 1 19 12 0 107.721 108.947 -1.226 0.024 0.729 C2A SI1A #15 C1A 1 19 1 0 110.250 113.339 -3.089 0.132 0.616 C2A SI1A #15 C3A 1 19 1 0 111.124 113.339 -2.215 0.067 0.616 CL1A SI1A #15 C1A 12 19 1 0 108.018 108.947 -0.929 0.014 0.729 CL1A SI1A #15 C3A 12 19 1 0 108.330 108.947 -0.617 0.006 0.729 C1A SI1A #15 C3A 1 19 1 0 111.260 113.339 -2.079 0.059 0.616 SI1A C1A #19 H11A 19 1 5 0 111.095 113.195 -2.100 0.044 0.450 SI1A C1A #19 H12A 19 1 5 0 111.091 113.195 -2.104 0.044 0.450 SI1A C1A #19 H13A 19 1 5 0 110.847 113.195 -2.348 0.055 0.450 H11A C1A #19 H12A 5 1 5 0 107.957 108.836 -0.879 0.009 0.516 H11A C1A #19 H13A 5 1 5 0 107.862 108.836 -0.974 0.011 0.516 H12A C1A #19 H13A 5 1 5 0 107.846 108.836 -0.990 0.011 0.516 SI1A C3A #20 H31A 19 1 5 0 111.291 113.195 -1.904 0.036 0.450 SI1A C3A #20 H32A 19 1 5 0 110.880 113.195 -2.315 0.054 0.450 SI1A C3A #20 H33A 19 1 5 0 111.058 113.195 -2.137 0.046 0.450 H31A C3A #20 H32A 5 1 5 0 107.829 108.836 -1.007 0.012 0.516 H31A C3A #20 H33A 5 1 5 0 107.814 108.836 -1.022 0.012 0.516 H32A C3A #20 H33A 5 1 5 0 107.815 108.836 -1.021 0.012 0.516 TOTAL ANGLE STRAIN ENERGY = 2.8645 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 SI1 #1 C1 12 19 1 0 108.018 -0.929 0.008 -0.004 0.250 C1 SI1 #1 CL1 1 19 12 0 108.018 -0.929 0.029 -0.017 0.250 CL1 SI1 #1 C2 12 19 1 0 107.722 -1.225 0.008 -0.006 0.250 C2 SI1 #1 CL1 1 19 12 0 107.722 -1.225 0.063 -0.049 0.250 CL1 SI1 #1 C3 12 19 1 0 108.333 -0.614 0.008 -0.003 0.250 C3 SI1 #1 CL1 1 19 12 0 108.333 -0.614 0.027 -0.011 0.250 C1 SI1 #1 C2 1 19 1 0 110.247 -3.092 0.029 -0.069 0.300 C2 SI1 #1 C1 1 19 1 0 110.247 -3.092 0.063 -0.147 0.300 C1 SI1 #1 C3 1 19 1 0 111.259 -2.079 0.029 -0.046 0.300 C3 SI1 #1 C1 1 19 1 0 111.259 -2.079 0.027 -0.043 0.300 C2 SI1 #1 C3 1 19 1 0 111.123 -2.216 0.063 -0.106 0.300 C3 SI1 #1 C2 1 19 1 0 111.123 -2.216 0.027 -0.046 0.300 SI1 C1 #3 H11 19 1 5 0 111.100 -2.095 0.029 -0.054 0.350 H11 C1 #3 SI1 5 1 19 0 111.100 -2.095 0.001 0.000 0.050 SI1 C1 #3 H12 19 1 5 0 111.093 -2.102 0.029 -0.054 0.350 H12 C1 #3 SI1 5 1 19 0 111.093 -2.102 0.001 0.000 0.050 SI1 C1 #3 H13 19 1 5 0 110.856 -2.339 0.029 -0.061 0.350 H13 C1 #3 SI1 5 1 19 0 110.856 -2.339 0.001 0.000 0.050 H11 C1 #3 H12 5 1 5 0 107.950 -0.886 0.001 0.000 0.115 H12 C1 #3 H11 5 1 5 0 107.950 -0.886 0.001 0.000 0.115 H11 C1 #3 H13 5 1 5 0 107.854 -0.982 0.001 0.000 0.115 H13 C1 #3 H11 5 1 5 0 107.854 -0.982 0.001 0.000 0.115 H12 C1 #3 H13 5 1 5 0 107.845 -0.991 0.001 0.000 0.115 H13 C1 #3 H12 5 1 5 0 107.845 -0.991 0.001 0.000 0.115 SI1 C2 #4 H21 19 1 5 0 107.179 -6.016 0.063 -0.335 0.350 H21 C2 #4 SI1 5 1 19 0 107.179 -6.016 0.004 -0.003 0.050 SI1 C2 #4 H22 19 1 5 0 107.526 -5.669 0.063 -0.315 0.350 H22 C2 #4 SI1 5 1 19 0 107.526 -5.669 0.004 -0.003 0.050 SI1 C2 #4 C2A 19 1 1 0 115.681 0.245 0.063 0.019 0.500 C2A C2 #4 SI1 1 1 19 0 115.681 0.245 0.029 0.005 0.300 H21 C2 #4 H22 5 1 5 0 106.452 -2.384 0.004 -0.003 0.115 H22 C2 #4 H21 5 1 5 0 106.452 -2.384 0.004 -0.003 0.115 H21 C2 #4 C2A 5 1 1 0 109.776 -0.773 0.004 -0.001 0.070 C2A C2 #4 H21 1 1 5 0 109.776 -0.773 0.029 -0.013 0.227 H22 C2 #4 C2A 5 1 1 0 109.801 -0.748 0.004 -0.001 0.070 C2A C2 #4 H22 1 1 5 0 109.801 -0.748 0.029 -0.012 0.227 SI1 C3 #5 H31 19 1 5 0 111.294 -1.901 0.027 -0.046 0.350 H31 C3 #5 SI1 5 1 19 0 111.294 -1.901 0.001 0.000 0.050 SI1 C3 #5 H32 19 1 5 0 110.879 -2.316 0.027 -0.056 0.350 H32 C3 #5 SI1 5 1 19 0 110.879 -2.316 0.001 0.000 0.050 SI1 C3 #5 H33 19 1 5 0 111.059 -2.136 0.027 -0.051 0.350 H33 C3 #5 SI1 5 1 19 0 111.059 -2.136 0.001 0.000 0.050 H31 C3 #5 H32 5 1 5 0 107.828 -1.008 0.001 0.000 0.115 H32 C3 #5 H31 5 1 5 0 107.828 -1.008 0.001 0.000 0.115 H31 C3 #5 H33 5 1 5 0 107.819 -1.017 0.001 0.000 0.115 H33 C3 #5 H31 5 1 5 0 107.819 -1.017 0.001 0.000 0.115 H32 C3 #5 H33 5 1 5 0 107.808 -1.028 0.001 0.000 0.115 H33 C3 #5 H32 5 1 5 0 107.808 -1.028 0.001 0.000 0.115 C2 C2A #14 SI1A 1 1 19 0 115.683 0.247 0.029 0.005 0.300 SI1A C2A #14 C2 19 1 1 0 115.683 0.247 0.063 0.020 0.500 C2 C2A #14 H21A 1 1 5 0 109.776 -0.773 0.029 -0.013 0.227 H21A C2A #14 C2 5 1 1 0 109.776 -0.773 0.004 -0.001 0.070 C2 C2A #14 H22A 1 1 5 0 109.806 -0.743 0.029 -0.012 0.227 H22A C2A #14 C2 5 1 1 0 109.806 -0.743 0.004 -0.001 0.070 SI1A C2A #14 H21A 19 1 5 0 107.177 -6.018 0.063 -0.335 0.350 H21A C2A #14 SI1A 5 1 19 0 107.177 -6.018 0.004 -0.003 0.050 SI1A C2A #14 H22A 19 1 5 0 107.523 -5.672 0.063 -0.316 0.350 H22A C2A #14 SI1A 5 1 19 0 107.523 -5.672 0.004 -0.003 0.050 H21A C2A #14 H22A 5 1 5 0 106.449 -2.387 0.004 -0.003 0.115 H22A C2A #14 H21A 5 1 5 0 106.449 -2.387 0.004 -0.003 0.115 C2A SI1A #15 CL1A 1 19 12 0 107.721 -1.226 0.063 -0.049 0.250 CL1A SI1A #15 C2A 12 19 1 0 107.721 -1.226 0.008 -0.006 0.250 C2A SI1A #15 C1A 1 19 1 0 110.250 -3.089 0.063 -0.147 0.300 C1A SI1A #15 C2A 1 19 1 0 110.250 -3.089 0.030 -0.069 0.300 C2A SI1A #15 C3A 1 19 1 0 111.124 -2.215 0.063 -0.106 0.300 C3A SI1A #15 C2A 1 19 1 0 111.124 -2.215 0.027 -0.046 0.300 CL1A SI1A #15 C1A 12 19 1 0 108.018 -0.929 0.008 -0.004 0.250 C1A SI1A #15 CL1A 1 19 12 0 108.018 -0.929 0.030 -0.017 0.250 CL1A SI1A #15 C3A 12 19 1 0 108.330 -0.617 0.008 -0.003 0.250 C3A SI1A #15 CL1A 1 19 12 0 108.330 -0.617 0.027 -0.011 0.250 C1A SI1A #15 C3A 1 19 1 0 111.260 -2.079 0.030 -0.046 0.300 C3A SI1A #15 C1A 1 19 1 0 111.260 -2.079 0.027 -0.043 0.300 SI1A C1A #19 H11A 19 1 5 0 111.095 -2.100 0.030 -0.054 0.350 H11A C1A #19 SI1A 5 1 19 0 111.095 -2.100 0.001 0.000 0.050 SI1A C1A #19 H12A 19 1 5 0 111.091 -2.104 0.030 -0.055 0.350 H12A C1A #19 SI1A 5 1 19 0 111.091 -2.104 0.001 0.000 0.050 SI1A C1A #19 H13A 19 1 5 0 110.847 -2.348 0.030 -0.061 0.350 H13A C1A #19 SI1A 5 1 19 0 110.847 -2.348 0.001 0.000 0.050 H11A C1A #19 H12A 5 1 5 0 107.957 -0.879 0.001 0.000 0.115 H12A C1A #19 H11A 5 1 5 0 107.957 -0.879 0.001 0.000 0.115 H11A C1A #19 H13A 5 1 5 0 107.862 -0.974 0.001 0.000 0.115 H13A C1A #19 H11A 5 1 5 0 107.862 -0.974 0.001 0.000 0.115 H12A C1A #19 H13A 5 1 5 0 107.846 -0.990 0.001 0.000 0.115 H13A C1A #19 H12A 5 1 5 0 107.846 -0.990 0.001 0.000 0.115 SI1A C3A #20 H31A 19 1 5 0 111.291 -1.904 0.027 -0.046 0.350 H31A C3A #20 SI1A 5 1 19 0 111.291 -1.904 0.001 0.000 0.050 SI1A C3A #20 H32A 19 1 5 0 110.880 -2.315 0.027 -0.056 0.350 H32A C3A #20 SI1A 5 1 19 0 110.880 -2.315 0.001 0.000 0.050 SI1A C3A #20 H33A 19 1 5 0 111.058 -2.137 0.027 -0.051 0.350 H33A C3A #20 SI1A 5 1 19 0 111.058 -2.137 0.001 0.000 0.050 H31A C3A #20 H32A 5 1 5 0 107.829 -1.007 0.001 0.000 0.115 H32A C3A #20 H31A 5 1 5 0 107.829 -1.007 0.001 0.000 0.115 H31A C3A #20 H33A 5 1 5 0 107.814 -1.022 0.001 0.000 0.115 H33A C3A #20 H31A 5 1 5 0 107.814 -1.022 0.001 0.000 0.115 H32A C3A #20 H33A 5 1 5 0 107.815 -1.021 0.001 0.000 0.115 H33A C3A #20 H32A 5 1 5 0 107.815 -1.021 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -3.0760 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 C2 #4 C2A #14 SI1A 19 1 1 19 0 179.998 0.000 0.000 0.000 0.300 SI1 C2 #4 C2A #14 H21A 19 1 1 5 0 58.589 0.000 0.000 0.000 0.300 SI1 C2 #4 C2A #14 H22A 19 1 1 5 0 -58.111 0.001 0.000 0.000 0.300 CL1 SI1 #1 C1 #3 H11 12 19 1 5 0 60.501 0.000 0.000 0.000 0.152 CL1 SI1 #1 C1 #3 H12 12 19 1 5 0 -59.690 0.000 0.000 0.000 0.152 CL1 SI1 #1 C1 #3 H13 12 19 1 5 0 -179.587 0.000 0.000 0.000 0.152 CL1 SI1 #1 C2 #4 H21 12 19 1 5 0 175.221 0.002 0.000 0.000 0.152 CL1 SI1 #1 C2 #4 H22 12 19 1 5 0 61.111 0.000 0.000 0.000 0.152 CL1 SI1 #1 C2 #4 C2A 12 19 1 1 0 -61.984 0.000 0.000 0.000 0.150 CL1 SI1 #1 C3 #5 H31 12 19 1 5 0 58.002 0.000 0.000 0.000 0.152 CL1 SI1 #1 C3 #5 H32 12 19 1 5 0 178.025 0.000 0.000 0.000 0.152 CL1 SI1 #1 C3 #5 H33 12 19 1 5 0 -62.132 0.000 0.000 0.000 0.152 C1 SI1 #1 C2 #4 H21 1 19 1 5 0 57.577 0.001 0.000 0.000 0.150 C1 SI1 #1 C2 #4 H22 1 19 1 5 0 -56.534 0.001 0.000 0.000 0.150 C1 SI1 #1 C2 #4 C2A 1 19 1 1 0 -179.629 0.000 0.000 0.000 0.150 C1 SI1 #1 C3 #5 H31 1 19 1 5 0 176.594 0.001 0.000 0.000 0.150 C1 SI1 #1 C3 #5 H32 1 19 1 5 0 -63.382 0.001 0.000 0.000 0.150 C1 SI1 #1 C3 #5 H33 1 19 1 5 0 56.460 0.001 0.000 0.000 0.150 C2 SI1 #1 C1 #3 H11 1 19 1 5 0 177.963 0.000 0.000 0.000 0.150 C2 SI1 #1 C1 #3 H12 1 19 1 5 0 57.772 0.001 0.000 0.000 0.150 C2 SI1 #1 C1 #3 H13 1 19 1 5 0 -62.125 0.000 0.000 0.000 0.150 C2 SI1 #1 C3 #5 H31 1 19 1 5 0 -60.149 0.000 0.000 0.000 0.150 C2 SI1 #1 C3 #5 H32 1 19 1 5 0 59.875 0.000 0.000 0.000 0.150 C2 SI1 #1 C3 #5 H33 1 19 1 5 0 179.718 0.000 0.000 0.000 0.150 C2 C2A #14 SI1A #15 CL1A 1 1 19 12 0 61.982 0.000 0.000 0.000 0.150 C2 C2A #14 SI1A #15 C1A 1 1 19 1 0 179.628 0.000 0.000 0.000 0.150 C2 C2A #14 SI1A #15 C3A 1 1 19 1 0 -56.533 0.001 0.000 0.000 0.150 C3 SI1 #1 C1 #3 H11 1 19 1 5 0 -58.280 0.000 0.000 0.000 0.150 C3 SI1 #1 C1 #3 H12 1 19 1 5 0 -178.471 0.000 0.000 0.000 0.150 C3 SI1 #1 C1 #3 H13 1 19 1 5 0 61.633 0.000 0.000 0.000 0.150 C3 SI1 #1 C2 #4 H21 1 19 1 5 0 -66.259 0.004 0.000 0.000 0.150 C3 SI1 #1 C2 #4 H22 1 19 1 5 0 179.630 0.000 0.000 0.000 0.150 C3 SI1 #1 C2 #4 C2A 1 19 1 1 0 56.535 0.001 0.000 0.000 0.150 H21 C2 #4 C2A #14 SI1A 5 1 1 19 0 -58.591 0.000 0.000 0.000 0.300 H21 C2 #4 C2A #14 H21A 5 1 1 5 0 180.000 0.000 0.284 -1.386 0.314 H21 C2 #4 C2A #14 H22A 5 1 1 5 0 63.300 -0.898 0.284 -1.386 0.314 H22 C2 #4 C2A #14 SI1A 5 1 1 19 0 58.110 0.001 0.000 0.000 0.300 H22 C2 #4 C2A #14 H21A 5 1 1 5 0 -63.299 -0.898 0.284 -1.386 0.314 H22 C2 #4 C2A #14 H22A 5 1 1 5 0 -179.999 0.000 0.284 -1.386 0.314 C2A SI1A #15 C1A #19 H11A 1 19 1 5 0 -177.961 0.000 0.000 0.000 0.150 C2A SI1A #15 C1A #19 H12A 1 19 1 5 0 -57.764 0.001 0.000 0.000 0.150 C2A SI1A #15 C1A #19 H13A 1 19 1 5 0 62.126 0.000 0.000 0.000 0.150 C2A SI1A #15 C3A #20 H31A 1 19 1 5 0 60.149 0.000 0.000 0.000 0.150 C2A SI1A #15 C3A #20 H32A 1 19 1 5 0 -59.875 0.000 0.000 0.000 0.150 C2A SI1A #15 C3A #20 H33A 1 19 1 5 0 -179.726 0.000 0.000 0.000 0.150 H21A C2A #14 SI1A #15 CL1A 5 1 19 12 0 -175.224 0.002 0.000 0.000 0.152 H21A C2A #14 SI1A #15 C1A 5 1 19 1 0 -57.579 0.001 0.000 0.000 0.150 H21A C2A #14 SI1A #15 C3A 5 1 19 1 0 66.261 0.004 0.000 0.000 0.150 H22A C2A #14 SI1A #15 CL1A 5 1 19 12 0 -61.120 0.000 0.000 0.000 0.152 H22A C2A #14 SI1A #15 C1A 5 1 19 1 0 56.526 0.001 0.000 0.000 0.150 H22A C2A #14 SI1A #15 C3A 5 1 19 1 0 -179.635 0.000 0.000 0.000 0.150 CL1A SI1A #15 C1A #19 H11A 12 19 1 5 0 -60.499 0.000 0.000 0.000 0.152 CL1A SI1A #15 C1A #19 H12A 12 19 1 5 0 59.698 0.000 0.000 0.000 0.152 CL1A SI1A #15 C1A #19 H13A 12 19 1 5 0 179.588 0.000 0.000 0.000 0.152 CL1A SI1A #15 C3A #20 H31A 12 19 1 5 0 -57.999 0.000 0.000 0.000 0.152 CL1A SI1A #15 C3A #20 H32A 12 19 1 5 0 -178.023 0.000 0.000 0.000 0.152 CL1A SI1A #15 C3A #20 H33A 12 19 1 5 0 62.126 0.000 0.000 0.000 0.152 C1A SI1A #15 C3A #20 H31A 1 19 1 5 0 -176.589 0.001 0.000 0.000 0.150 C1A SI1A #15 C3A #20 H32A 1 19 1 5 0 63.387 0.001 0.000 0.000 0.150 C1A SI1A #15 C3A #20 H33A 1 19 1 5 0 -56.464 0.001 0.000 0.000 0.150 C3A SI1A #15 C1A #19 H11A 1 19 1 5 0 58.279 0.000 0.000 0.000 0.150 C3A SI1A #15 C1A #19 H12A 1 19 1 5 0 178.475 0.000 0.000 0.000 0.150 C3A SI1A #15 C1A #19 H13A 1 19 1 5 0 -61.635 0.000 0.000 0.000 0.150 TOTAL TORSION STRAIN ENERGY = -1.7593 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -0.273 0.741 13.530 -12.789 0.745 -1.759 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H11 #6 CL1 #2 3.355 -0.017 0.186 -0.204 0.000 3.713 0.053 H11 #6 C3 #5 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028 H12 #7 CL1 #2 3.347 -0.015 0.191 -0.206 0.000 3.713 0.053 H12 #7 C2 #4 3.275 -0.012 0.091 -0.104 0.000 3.599 0.028 H13 #8 CL1 #2 4.148 -0.038 0.012 -0.051 0.000 3.713 0.053 H13 #8 C2 #4 3.307 -0.016 0.081 -0.097 0.000 3.599 0.028 H13 #8 C3 #5 3.302 -0.016 0.083 -0.099 0.000 3.599 0.028 H21 #9 CL1 #2 4.138 -0.039 0.013 -0.052 0.000 3.713 0.053 H21 #9 C1 #3 3.219 -0.004 0.112 -0.116 0.000 3.599 0.028 H21 #9 C3 #5 3.312 -0.017 0.080 -0.096 0.000 3.599 0.028 H21 #9 H13 #8 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H22 #10 CL1 #2 3.328 -0.009 0.205 -0.214 0.000 3.713 0.053 H22 #10 C1 #3 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028 H22 #10 H12 #7 3.032 -0.021 0.017 -0.038 0.000 2.970 0.022 H31 #11 CL1 #2 3.341 -0.013 0.196 -0.209 0.000 3.713 0.053 H31 #11 C2 #4 3.315 -0.017 0.079 -0.096 0.000 3.599 0.028 H32 #12 CL1 #2 4.151 -0.038 0.012 -0.051 0.000 3.713 0.053 H32 #12 C1 #3 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028 H32 #12 C2 #4 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028 H33 #13 CL1 #2 3.375 -0.023 0.173 -0.196 0.000 3.713 0.053 H33 #13 C1 #3 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028 H33 #13 H11 #6 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022 C2A #14 CL1 #2 3.655 -0.061 0.443 -0.503 2.003 4.017 0.136 C2A #14 C1 #3 4.478 -0.046 0.013 -0.058 0.356 3.938 0.068 C2A #14 C3 #5 3.563 -0.024 0.236 -0.260 0.447 3.938 0.068 C2A #14 H31 #11 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028 C2A #14 H32 #12 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028 SI1A #15 SI1 #1 4.663 -0.238 0.398 -0.636 19.767 4.835 0.251 SI1A #15 CL1 #2 5.386 -0.124 0.024 -0.148 -13.828 4.534 0.229 SI1A #15 C3 #5 5.339 -0.057 0.011 -0.068 -3.034 4.490 0.107 SI1A #15 H21 #9 3.096 0.837 1.386 -0.549 0.000 4.290 0.033 SI1A #15 H22 #10 3.092 0.848 1.402 -0.554 0.000 4.290 0.033 H21A #16 SI1 #1 3.096 0.837 1.386 -0.550 0.000 4.290 0.033 H21A #16 CL1 #2 3.158 0.080 0.381 -0.301 0.000 3.713 0.053 H21A #16 C3 #5 3.853 -0.024 0.012 -0.036 0.000 3.599 0.028 H21A #16 H21 #9 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H21A #16 H22 #10 2.524 0.034 0.158 -0.124 0.000 2.970 0.022 H22A #17 SI1 #1 3.092 0.848 1.402 -0.554 0.000 4.290 0.033 H22A #17 CL1 #2 4.002 -0.044 0.020 -0.064 0.000 3.713 0.053 H22A #17 C3 #5 3.119 0.021 0.164 -0.143 0.000 3.599 0.028 H22A #17 H21 #9 2.524 0.034 0.158 -0.124 0.000 2.970 0.022 H22A #17 H22 #10 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H22A #17 H31 #11 2.625 0.003 0.100 -0.096 0.000 2.970 0.022 CL1A #18 SI1 #1 5.386 -0.124 0.024 -0.147 -13.828 4.534 0.229 CL1A #18 C2 #4 3.655 -0.061 0.443 -0.503 2.003 4.017 0.136 CL1A #18 H21 #9 3.158 0.080 0.381 -0.301 0.000 3.713 0.053 CL1A #18 H22 #10 4.002 -0.044 0.020 -0.064 0.000 3.713 0.053 CL1A #18 H21A #16 4.138 -0.039 0.013 -0.052 0.000 3.713 0.053 CL1A #18 H22A #17 3.328 -0.009 0.205 -0.214 0.000 3.713 0.053 C1A #19 C2 #4 4.478 -0.046 0.013 -0.058 0.356 3.938 0.068 C1A #19 H21A #16 3.220 -0.004 0.112 -0.116 0.000 3.599 0.028 C1A #19 H22A #17 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028 C3A #20 SI1 #1 5.339 -0.057 0.011 -0.068 -3.034 4.490 0.107 C3A #20 C2 #4 3.563 -0.024 0.236 -0.260 0.447 3.938 0.068 C3A #20 H21 #9 3.853 -0.024 0.012 -0.036 0.000 3.599 0.028 C3A #20 H22 #10 3.119 0.021 0.164 -0.143 0.000 3.599 0.028 C3A #20 H21A #16 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028 H11A #21 CL1A #18 3.355 -0.017 0.186 -0.204 0.000 3.713 0.053 H11A #21 C3A #20 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028 H12A #22 C2A #14 3.275 -0.012 0.091 -0.104 0.000 3.599 0.028 H12A #22 H22A #17 3.032 -0.021 0.017 -0.038 0.000 2.970 0.022 H12A #22 CL1A #18 3.348 -0.015 0.191 -0.206 0.000 3.713 0.053 H13A #23 C2A #14 3.307 -0.016 0.081 -0.097 0.000 3.599 0.028 H13A #23 H21A #16 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H13A #23 CL1A #18 4.148 -0.038 0.012 -0.051 0.000 3.713 0.053 H13A #23 C3A #20 3.302 -0.016 0.083 -0.099 0.000 3.599 0.028 H31A #24 C2 #4 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028 H31A #24 H22 #10 2.625 0.003 0.100 -0.096 0.000 2.970 0.022 H31A #24 C2A #14 3.315 -0.017 0.079 -0.096 0.000 3.599 0.028 H31A #24 CL1A #18 3.341 -0.013 0.196 -0.209 0.000 3.713 0.053 H32A #25 C2 #4 3.849 -0.024 0.012 -0.036 0.000 3.599 0.028 H32A #25 C2A #14 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028 H32A #25 CL1A #18 4.151 -0.038 0.012 -0.051 0.000 3.713 0.053 H32A #25 C1A #19 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028 H33A #26 CL1A #18 3.375 -0.022 0.173 -0.196 0.000 3.713 0.053 H33A #26 C1A #19 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028 H33A #26 H11A #21 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 14-METHYL-4,6,10,12-TETRA-AZATETRACYCLO(8.4.0.0-2,6-.0-3,14 981051409 New Structure Name/Conformational Index: DAJXER RING 1 HAS 4 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 10 SUBRING 4 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C2 #2 CONN O1 #3 O=CN N3 #4 NC=O C4 #5 C=ON O2 #6 O=CN C5 #7 CR4R C6 #8 CR4R C7 #9 CR N11 #10 NC=N C21 #11 C=N N31 #12 N=C C41 #13 CR4R C51 #14 CR4R C8 #15 CR C9 #16 CR C10 #17 CR H3 #18 HNCO H6 #19 HC H21 #20 HC H41 #21 HC H51 #22 HC H71 #23 HC H72 #24 HC H73 #25 HC H81 #26 HC H82 #27 HC H91 #28 HC H92 #29 HC H101 #30 HC H102 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C2 #2 3 O1 #3 7 N3 #4 10 C4 #5 3 O2 #6 7 C5 #7 20 C6 #8 20 C7 #9 1 N11 #10 40 C21 #11 3 N31 #12 9 C41 #13 20 C51 #14 20 C8 #15 1 C9 #16 1 C10 #17 1 H3 #18 28 H6 #19 5 H21 #20 5 H41 #21 5 H51 #22 5 H71 #23 5 H72 #24 5 H73 #25 5 H81 #26 5 H82 #27 5 H91 #28 5 H92 #29 5 H101 #30 5 H102 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 O1 #3 0.000 N3 #4 0.000 C4 #5 0.000 O2 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N11 #10 0.000 C21 #11 0.000 N31 #12 0.000 C41 #13 0.000 C51 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 H3 #18 0.000 H6 #19 0.000 H21 #20 0.000 H41 #21 0.000 H51 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000 H92 #29 0.000 H101 #30 0.000 H102 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.585 C2 #2 0.690 O1 #3 -0.570 N3 #4 -0.490 C4 #5 0.577 O2 #6 -0.570 C5 #7 0.053 C6 #8 0.225 C7 #9 0.000 N11 #10 -0.664 C21 #11 0.440 N31 #12 -0.737 C41 #13 0.287 C51 #14 0.245 C8 #15 0.300 C9 #16 0.000 C10 #17 0.369 H3 #18 0.370 H6 #19 0.000 H21 #20 0.060 H41 #21 0.000 H51 #22 0.000 H71 #23 0.000 H72 #24 0.000 H73 #25 0.000 H81 #26 0.000 H82 #27 0.000 H91 #28 0.000 H92 #29 0.000 H101 #30 0.000 H102 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -80.97045 Bond Stretching 2.49009 Angle Bending 17.70974 Out-of-Plane Bending -0.52254 Stretch-Bend -0.95169 Bond Torsion Rotatable Bonds 0.17840 Ring Bonds 4.79722 Total Torsion 4.97562 Nonbonded vdW Repulsion 55.95435 vdW Attraction -37.55052 Net vdW 18.40383 Electrostatic -123.07550 RMS gradient = 3.32E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 10 3 0 1.379 1.369 0.010 0.043 5.829 N1 #1 C6 #8 10 20 0 1.485 1.456 0.029 0.240 4.240 N1 #1 C8 #15 10 1 0 1.461 1.436 0.025 0.198 4.664 C2 #2 O1 #3 3 7 0 1.230 1.222 0.008 0.062 12.950 C2 #2 N3 #4 3 10 0 1.364 1.369 -0.005 0.009 5.829 N3 #4 C4 #5 10 3 0 1.375 1.369 0.006 0.016 5.829 N3 #4 H3 #18 10 28 0 1.009 1.015 -0.006 0.018 6.663 C4 #5 O2 #6 3 7 0 1.236 1.222 0.014 0.170 12.950 C4 #5 C5 #7 3 20 0 1.548 1.530 0.018 0.076 3.298 C5 #7 C6 #8 20 20 0 1.550 1.526 0.024 0.141 3.663 C5 #7 C7 #9 20 1 0 1.538 1.504 0.034 0.361 4.650 C5 #7 C41 #13 20 20 0 1.550 1.526 0.024 0.140 3.663 C6 #8 C51 #14 20 20 0 1.553 1.526 0.027 0.183 3.663 C6 #8 H6 #19 20 5 0 1.098 1.093 0.005 0.010 4.852 C7 #9 H71 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #9 H72 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #9 H73 #25 1 5 0 1.096 1.093 0.003 0.002 4.766 N11 #10 C21 #11 40 3 0 1.363 1.370 -0.007 0.023 6.110 N11 #10 C51 #14 40 20 0 1.438 1.427 0.011 0.042 4.784 N11 #10 C10 #17 40 1 0 1.445 1.446 -0.001 0.000 4.922 C21 #11 N31 #12 3 9 0 1.296 1.290 0.006 0.026 10.077 C21 #11 H21 #20 3 5 0 1.102 1.101 0.001 0.000 4.650 N31 #12 C41 #13 9 20 0 1.477 1.447 0.030 0.276 4.401 C41 #13 C51 #14 20 20 0 1.556 1.526 0.030 0.218 3.663 C41 #13 H41 #21 20 5 0 1.095 1.093 0.002 0.001 4.852 C51 #14 H51 #22 20 5 0 1.094 1.093 0.001 0.000 4.852 C8 #15 C9 #16 1 1 0 1.527 1.508 0.019 0.104 4.258 C8 #15 H81 #26 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #15 H82 #27 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #16 C10 #17 1 1 0 1.527 1.508 0.019 0.102 4.258 C9 #16 H91 #28 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #16 H92 #29 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #17 H101 #30 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #17 H102 #31 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 2.4901 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 10 20 0 124.126 122.540 1.586 0.051 0.936 C2 N1 #1 C8 3 10 1 0 118.483 119.600 -1.117 0.023 0.821 C6 N1 #1 C8 20 10 1 0 117.058 119.679 -2.621 0.147 0.960 N1 C2 #2 O1 10 3 7 0 123.188 127.152 -3.964 0.321 0.907 N1 C2 #2 N3 10 3 10 0 117.304 114.923 2.381 0.197 1.612 O1 C2 #2 N3 7 3 10 0 119.508 127.152 -7.644 1.224 0.907 C2 N3 #4 C4 3 10 3 0 128.939 120.274 8.665 1.096 0.709 C2 N3 #4 H3 3 10 28 0 114.790 120.277 -5.487 0.394 0.575 C4 N3 #4 H3 3 10 28 0 114.582 120.277 -5.695 0.425 0.575 N3 C4 #5 O2 10 3 7 0 118.736 127.152 -8.416 1.491 0.907 N3 C4 #5 C5 10 3 20 0 116.235 115.213 1.022 0.023 1.019 O2 C4 #5 C5 7 3 20 0 124.993 129.492 -4.499 0.326 0.713 C4 C5 #7 C6 3 20 20 0 115.949 118.273 -2.324 0.102 0.849 C4 C5 #7 C7 3 20 1 0 110.801 114.940 -4.139 0.350 0.906 C4 C5 #7 C41 3 20 20 0 117.097 118.273 -1.176 0.026 0.849 C6 C5 #7 C7 20 20 1 0 110.921 113.313 -2.392 0.064 0.502 C6 C5 #7 C41 20 20 20 4 89.486 90.294 -0.807 0.017 1.149 C7 C5 #7 C41 1 20 20 0 110.996 113.313 -2.317 0.060 0.502 N1 C6 #8 C5 10 20 20 0 115.574 113.170 2.404 0.129 1.032 N1 C6 #8 C51 10 20 20 0 116.157 113.170 2.987 0.198 1.032 N1 C6 #8 H6 10 20 5 0 108.735 112.010 -3.275 0.159 0.663 C5 C6 #8 C51 20 20 20 4 89.892 90.294 -0.402 0.004 1.149 C5 C6 #8 H6 20 20 5 0 113.424 113.940 -0.516 0.003 0.564 C51 C6 #8 H6 20 20 5 0 112.197 113.940 -1.743 0.038 0.564 C5 C7 #9 H71 20 1 5 0 111.840 111.000 0.840 0.011 0.706 C5 C7 #9 H72 20 1 5 0 110.794 111.000 -0.206 0.001 0.706 C5 C7 #9 H73 20 1 5 0 110.666 111.000 -0.334 0.002 0.706 H71 C7 #9 H72 5 1 5 0 107.578 108.836 -1.258 0.018 0.516 H71 C7 #9 H73 5 1 5 0 107.772 108.836 -1.064 0.013 0.516 H72 C7 #9 H73 5 1 5 0 108.033 108.836 -0.803 0.007 0.516 C21 N11 #10 C51 3 40 20 0 106.317 112.139 -5.822 0.874 1.130 C21 N11 #10 C10 3 40 1 0 125.398 118.319 7.079 1.051 1.007 C51 N11 #10 C10 20 40 1 0 122.355 114.970 7.385 1.187 1.047 N11 C21 #11 N31 40 3 9 0 118.606 128.078 -9.472 1.770 0.844 N11 C21 #11 H21 40 3 5 0 116.880 111.684 5.196 0.547 0.959 N31 C21 #11 H21 9 3 5 0 124.488 119.491 4.997 0.329 0.623 C21 N31 #12 C41 3 9 20 0 105.442 109.751 -4.309 0.502 1.198 C5 C41 #13 N31 20 20 9 0 114.758 109.640 5.118 0.611 1.103 C5 C41 #13 C51 20 20 20 4 89.805 90.294 -0.489 0.006 1.149 C5 C41 #13 H41 20 20 5 0 116.856 113.940 2.916 0.103 0.564 N31 C41 #13 C51 9 20 20 0 104.802 109.640 -4.838 0.585 1.103 N31 C41 #13 H41 9 20 5 0 112.508 112.826 -0.318 0.001 0.657 C51 C41 #13 H41 20 20 5 0 115.586 113.940 1.646 0.033 0.564 C6 C51 #14 N11 20 20 40 0 116.259 110.254 6.005 0.831 1.097 C6 C51 #14 C41 20 20 20 4 89.142 90.294 -1.152 0.034 1.149 C6 C51 #14 H51 20 20 5 0 115.741 113.940 1.801 0.040 0.564 N11 C51 #14 C41 40 20 20 0 103.561 110.254 -6.693 1.128 1.097 N11 C51 #14 H51 40 20 5 0 113.586 111.331 2.255 0.075 0.682 C41 C51 #14 H51 20 20 5 0 115.535 113.940 1.595 0.031 0.564 N1 C8 #15 C9 10 1 1 0 112.065 109.960 2.105 0.100 1.050 N1 C8 #15 H81 10 1 5 0 108.706 107.646 1.060 0.018 0.740 N1 C8 #15 H82 10 1 5 0 108.858 107.646 1.212 0.024 0.740 C9 C8 #15 H81 1 1 5 0 110.943 110.549 0.394 0.002 0.636 C9 C8 #15 H82 1 1 5 0 109.193 110.549 -1.356 0.026 0.636 H81 C8 #15 H82 5 1 5 0 106.923 108.836 -1.913 0.042 0.516 C8 C9 #16 C10 1 1 1 0 112.771 109.608 3.163 0.183 0.851 C8 C9 #16 H91 1 1 5 0 110.169 110.549 -0.380 0.002 0.636 C8 C9 #16 H92 1 1 5 0 108.572 110.549 -1.977 0.055 0.636 C10 C9 #16 H91 1 1 5 0 109.994 110.549 -0.555 0.004 0.636 C10 C9 #16 H92 1 1 5 0 108.267 110.549 -2.282 0.074 0.636 H91 C9 #16 H92 5 1 5 0 106.864 108.836 -1.972 0.045 0.516 N11 C10 #17 C9 40 1 1 0 112.544 108.678 3.866 0.360 1.130 N11 C10 #17 H101 40 1 5 0 109.625 109.870 -0.245 0.001 0.719 N11 C10 #17 H102 40 1 5 0 109.091 109.870 -0.779 0.010 0.719 C9 C10 #17 H101 1 1 5 0 109.968 110.549 -0.581 0.005 0.636 C9 C10 #17 H102 1 1 5 0 109.029 110.549 -1.520 0.033 0.636 H101 C10 #17 H102 5 1 5 0 106.390 108.836 -2.446 0.069 0.516 TOTAL ANGLE STRAIN ENERGY = 17.7097 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 10 20 0 124.126 1.586 0.010 0.012 0.300 C6 N1 #1 C2 20 10 3 0 124.126 1.586 0.029 0.034 0.300 C2 N1 #1 C8 3 10 1 0 118.483 -1.117 0.010 -0.010 0.340 C8 N1 #1 C2 1 10 3 0 118.483 -1.117 0.025 0.001 -0.021 C6 N1 #1 C8 20 10 1 0 117.058 -2.621 0.029 -0.057 0.300 C8 N1 #1 C6 1 10 20 0 117.058 -2.621 0.025 -0.049 0.300 N1 C2 #2 O1 10 3 7 0 123.188 -3.964 0.010 -0.036 0.353 O1 C2 #2 N1 7 3 10 0 123.188 -3.964 0.008 -0.063 0.771 N1 C2 #2 N3 10 3 10 0 117.304 2.381 0.010 0.065 1.050 N3 C2 #2 N1 10 3 10 0 117.304 2.381 -0.005 -0.029 1.050 O1 C2 #2 N3 7 3 10 0 119.508 -7.644 0.008 -0.121 0.771 N3 C2 #2 O1 10 3 7 0 119.508 -7.644 -0.005 0.032 0.353 C2 N3 #4 C4 3 10 3 0 128.939 8.665 -0.005 0.022 -0.219 C4 N3 #4 C2 3 10 3 0 128.939 8.665 0.006 -0.029 -0.219 C2 N3 #4 H3 3 10 28 0 114.790 -5.487 -0.005 0.009 0.137 H3 N3 #4 C2 28 10 3 0 114.790 -5.487 -0.006 0.005 0.066 C4 N3 #4 H3 3 10 28 0 114.582 -5.695 0.006 -0.012 0.137 H3 N3 #4 C4 28 10 3 0 114.582 -5.695 -0.006 0.006 0.066 N3 C4 #5 O2 10 3 7 0 118.736 -8.416 0.006 -0.046 0.353 O2 C4 #5 N3 7 3 10 0 118.736 -8.416 0.014 -0.223 0.771 N3 C4 #5 C5 10 3 20 0 116.235 1.022 0.006 0.005 0.300 C5 C4 #5 N3 20 3 10 0 116.235 1.022 0.018 0.014 0.300 O2 C4 #5 C5 7 3 20 0 124.993 -4.499 0.014 -0.134 0.865 C5 C4 #5 O2 20 3 7 0 124.993 -4.499 0.018 0.037 -0.181 C4 C5 #7 C6 3 20 20 0 115.949 -2.324 0.018 -0.032 0.300 C6 C5 #7 C4 20 20 3 0 115.949 -2.324 0.024 -0.041 0.300 C4 C5 #7 C7 3 20 1 0 110.801 -4.139 0.018 -0.057 0.300 C7 C5 #7 C4 1 20 3 0 110.801 -4.139 0.034 -0.106 0.300 C4 C5 #7 C41 3 20 20 0 117.097 -1.176 0.018 -0.016 0.300 C41 C5 #7 C4 20 20 3 0 117.097 -1.176 0.024 -0.021 0.300 C6 C5 #7 C7 20 20 1 0 110.921 -2.392 0.024 -0.001 0.004 C7 C5 #7 C6 1 20 20 0 110.921 -2.392 0.034 -0.037 0.179 C6 C5 #7 C41 20 20 20 4 89.486 -0.807 0.024 -0.014 0.283 C41 C5 #7 C6 20 20 20 4 89.486 -0.807 0.024 -0.014 0.283 C7 C5 #7 C41 1 20 20 0 110.996 -2.317 0.034 -0.035 0.179 C41 C5 #7 C7 20 20 1 0 110.996 -2.317 0.024 -0.001 0.004 N1 C6 #8 C5 10 20 20 0 115.574 2.404 0.029 0.052 0.300 C5 C6 #8 N1 20 20 10 0 115.574 2.404 0.024 0.043 0.300 N1 C6 #8 C51 10 20 20 0 116.157 2.987 0.029 0.065 0.300 C51 C6 #8 N1 20 20 10 0 116.157 2.987 0.027 0.061 0.300 N1 C6 #8 H6 10 20 5 0 108.735 -3.275 0.029 -0.071 0.300 H6 C6 #8 N1 5 20 10 0 108.735 -3.275 0.005 -0.005 0.100 C5 C6 #8 C51 20 20 20 4 89.892 -0.402 0.024 -0.007 0.283 C51 C6 #8 C5 20 20 20 4 89.892 -0.402 0.027 -0.008 0.283 C5 C6 #8 H6 20 20 5 0 113.424 -0.516 0.024 -0.002 0.079 H6 C6 #8 C5 5 20 20 0 113.424 -0.516 0.005 -0.001 0.101 C51 C6 #8 H6 20 20 5 0 112.197 -1.743 0.027 -0.009 0.079 H6 C6 #8 C51 5 20 20 0 112.197 -1.743 0.005 -0.002 0.101 C5 C7 #9 H71 20 1 5 0 111.840 0.840 0.034 0.023 0.327 H71 C7 #9 C5 5 1 20 0 111.840 0.840 0.003 0.000 0.069 C5 C7 #9 H72 20 1 5 0 110.794 -0.206 0.034 -0.006 0.327 H72 C7 #9 C5 5 1 20 0 110.794 -0.206 0.003 0.000 0.069 C5 C7 #9 H73 20 1 5 0 110.666 -0.334 0.034 -0.009 0.327 H73 C7 #9 C5 5 1 20 0 110.666 -0.334 0.003 0.000 0.069 H71 C7 #9 H72 5 1 5 0 107.578 -1.258 0.003 -0.001 0.115 H72 C7 #9 H71 5 1 5 0 107.578 -1.258 0.003 -0.001 0.115 H71 C7 #9 H73 5 1 5 0 107.772 -1.064 0.003 -0.001 0.115 H73 C7 #9 H71 5 1 5 0 107.772 -1.064 0.003 -0.001 0.115 H72 C7 #9 H73 5 1 5 0 108.033 -0.803 0.003 -0.001 0.115 H73 C7 #9 H72 5 1 5 0 108.033 -0.803 0.003 -0.001 0.115 C21 N11 #10 C51 3 40 20 0 106.317 -5.822 -0.007 0.031 0.300 C51 N11 #10 C21 20 40 3 0 106.317 -5.822 0.011 -0.049 0.300 C21 N11 #10 C10 3 40 1 0 125.398 7.079 -0.007 -0.038 0.300 C10 N11 #10 C21 1 40 3 0 125.398 7.079 -0.001 -0.005 0.300 C51 N11 #10 C10 20 40 1 0 122.355 7.385 0.011 0.062 0.300 C10 N11 #10 C51 1 40 20 0 122.355 7.385 -0.001 -0.006 0.300 N11 C21 #11 N31 40 3 9 0 118.606 -9.472 -0.007 0.044 0.260 N31 C21 #11 N11 9 3 40 0 118.606 -9.472 0.006 -0.097 0.680 N11 C21 #11 H21 40 3 5 0 116.880 5.196 -0.007 -0.064 0.685 H21 C21 #11 N11 5 3 40 0 116.880 5.196 0.001 0.001 0.087 N31 C21 #11 H21 9 3 5 0 124.488 4.997 0.006 0.050 0.669 H21 C21 #11 N31 5 3 9 0 124.488 4.997 0.001 0.000 0.037 C21 N31 #12 C41 3 9 20 0 105.442 -4.309 0.006 -0.019 0.300 C41 N31 #12 C21 20 9 3 0 105.442 -4.309 0.030 -0.099 0.300 C5 C41 #13 N31 20 20 9 0 114.758 5.118 0.024 0.091 0.300 N31 C41 #13 C5 9 20 20 0 114.758 5.118 0.030 0.117 0.300 C5 C41 #13 C51 20 20 20 4 89.805 -0.489 0.024 -0.008 0.283 C51 C41 #13 C5 20 20 20 4 89.805 -0.489 0.030 -0.010 0.283 C5 C41 #13 H41 20 20 5 0 116.856 2.916 0.024 0.014 0.079 H41 C41 #13 C5 5 20 20 0 116.856 2.916 0.002 0.001 0.101 N31 C41 #13 C51 9 20 20 0 104.802 -4.838 0.030 -0.111 0.300 C51 C41 #13 N31 20 20 9 0 104.802 -4.838 0.030 -0.108 0.300 N31 C41 #13 H41 9 20 5 0 112.508 -0.318 0.030 -0.007 0.300 H41 C41 #13 N31 5 20 9 0 112.508 -0.318 0.002 0.000 0.100 C51 C41 #13 H41 20 20 5 0 115.586 1.646 0.030 0.010 0.079 H41 C41 #13 C51 5 20 20 0 115.586 1.646 0.002 0.001 0.101 C6 C51 #14 N11 20 20 40 0 116.259 6.005 0.027 0.123 0.300 N11 C51 #14 C6 40 20 20 0 116.259 6.005 0.011 0.050 0.300 C6 C51 #14 C41 20 20 20 4 89.142 -1.152 0.027 -0.022 0.283 C41 C51 #14 C6 20 20 20 4 89.142 -1.152 0.030 -0.024 0.283 C6 C51 #14 H51 20 20 5 0 115.741 1.801 0.027 0.010 0.079 H51 C51 #14 C6 5 20 20 0 115.741 1.801 0.001 0.000 0.101 N11 C51 #14 C41 40 20 20 0 103.561 -6.693 0.011 -0.056 0.300 C41 C51 #14 N11 20 20 40 0 103.561 -6.693 0.030 -0.149 0.300 N11 C51 #14 H51 40 20 5 0 113.586 2.255 0.011 0.019 0.300 H51 C51 #14 N11 5 20 40 0 113.586 2.255 0.001 0.000 0.100 C41 C51 #14 H51 20 20 5 0 115.535 1.595 0.030 0.009 0.079 H51 C51 #14 C41 5 20 20 0 115.535 1.595 0.001 0.000 0.101 N1 C8 #15 C9 10 1 1 0 112.065 2.105 0.025 0.044 0.338 C9 C8 #15 N1 1 1 10 0 112.065 2.105 0.019 0.019 0.187 N1 C8 #15 H81 10 1 5 0 108.706 1.060 0.025 0.017 0.261 H81 C8 #15 N1 5 1 10 0 108.706 1.060 0.003 0.000 0.043 N1 C8 #15 H82 10 1 5 0 108.858 1.212 0.025 0.020 0.261 H82 C8 #15 N1 5 1 10 0 108.858 1.212 0.003 0.000 0.043 C9 C8 #15 H81 1 1 5 0 110.943 0.394 0.019 0.004 0.227 H81 C8 #15 C9 5 1 1 0 110.943 0.394 0.003 0.000 0.070 C9 C8 #15 H82 1 1 5 0 109.193 -1.356 0.019 -0.015 0.227 H82 C8 #15 C9 5 1 1 0 109.193 -1.356 0.003 -0.001 0.070 H81 C8 #15 H82 5 1 5 0 106.923 -1.913 0.003 -0.002 0.115 H82 C8 #15 H81 5 1 5 0 106.923 -1.913 0.003 -0.002 0.115 C8 C9 #16 C10 1 1 1 0 112.771 3.163 0.019 0.031 0.206 C10 C9 #16 C8 1 1 1 0 112.771 3.163 0.019 0.030 0.206 C8 C9 #16 H91 1 1 5 0 110.169 -0.380 0.019 -0.004 0.227 H91 C9 #16 C8 5 1 1 0 110.169 -0.380 0.004 0.000 0.070 C8 C9 #16 H92 1 1 5 0 108.572 -1.977 0.019 -0.021 0.227 H92 C9 #16 C8 5 1 1 0 108.572 -1.977 0.003 -0.001 0.070 C10 C9 #16 H91 1 1 5 0 109.994 -0.555 0.019 -0.006 0.227 H91 C9 #16 C10 5 1 1 0 109.994 -0.555 0.004 0.000 0.070 C10 C9 #16 H92 1 1 5 0 108.267 -2.282 0.019 -0.024 0.227 H92 C9 #16 C10 5 1 1 0 108.267 -2.282 0.003 -0.001 0.070 H91 C9 #16 H92 5 1 5 0 106.864 -1.972 0.004 -0.002 0.115 H92 C9 #16 H91 5 1 5 0 106.864 -1.972 0.003 -0.002 0.115 N11 C10 #17 C9 40 1 1 0 112.544 3.866 -0.001 -0.003 0.300 C9 C10 #17 N11 1 1 40 0 112.544 3.866 0.019 0.054 0.300 N11 C10 #17 H101 40 1 5 0 109.625 -0.245 -0.001 0.000 0.335 H101 C10 #17 N11 5 1 40 0 109.625 -0.245 0.004 0.000 0.023 N11 C10 #17 H102 40 1 5 0 109.091 -0.779 -0.001 0.001 0.335 H102 C10 #17 N11 5 1 40 0 109.091 -0.779 0.003 0.000 0.023 C9 C10 #17 H101 1 1 5 0 109.968 -0.581 0.019 -0.006 0.227 H101 C10 #17 C9 5 1 1 0 109.968 -0.581 0.004 0.000 0.070 C9 C10 #17 H102 1 1 5 0 109.029 -1.520 0.019 -0.016 0.227 H102 C10 #17 C9 5 1 1 0 109.029 -1.520 0.003 -0.001 0.070 H101 C10 #17 H102 5 1 5 0 106.390 -2.446 0.004 -0.003 0.115 H102 C10 #17 H101 5 1 5 0 106.390 -2.446 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9517 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 C8 #15 3 10 20 1 6.004 -0.016 -0.020 C2 N1 C8 C6 #8 3 10 1 20 -5.653 -0.014 -0.020 C6 N1 C8 C2 #2 20 10 1 3 5.580 -0.014 -0.020 N1 C2 O1 N3 #4 10 3 7 10 0.104 0.000 0.113 N1 C2 N3 O1 #3 10 3 10 7 -0.098 0.000 0.113 O1 C2 N3 N1 #1 7 3 10 10 0.100 0.000 0.113 C2 N3 C4 H3 #18 3 10 3 28 -14.295 -0.134 -0.030 C2 N3 H3 C4 #5 3 10 28 3 12.213 -0.098 -0.030 C4 N3 H3 C2 #2 3 10 28 3 -12.193 -0.098 -0.030 N3 C4 O2 C5 #7 10 3 7 20 -1.859 0.010 0.129 N3 C4 C5 O2 #6 10 3 20 7 1.817 0.009 0.129 O2 C4 C5 N3 #4 7 3 20 10 -1.990 0.011 0.129 C21 N11 C51 C10 #17 3 40 20 1 -21.614 -0.051 -0.005 C21 N11 C10 C51 #14 3 40 1 20 25.701 -0.072 -0.005 C51 N11 C10 C21 #11 20 40 1 3 -24.739 -0.067 -0.005 N11 C21 N31 H21 #20 40 3 9 5 1.589 0.004 0.067 N11 C21 H21 N31 #12 40 3 5 9 -1.564 0.004 0.067 N31 C21 H21 N11 #10 9 3 5 40 1.693 0.004 0.067 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5225 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #4 C4 10 3 10 3 0 14.453 0.374 0.000 6.000 0.000 N1 C2 #2 N3 #4 H3 10 3 10 28 0 178.671 0.003 0.000 3.495 1.291 N1 C6 #8 C5 #7 C4 10 20 20 3 0 10.743 0.185 0.000 0.000 0.200 N1 C6 #8 C5 #7 C7 10 20 20 1 0 138.250 0.158 0.000 0.000 0.200 N1 C6 #8 C5 #7 C41 10 20 20 20 0 -109.405 0.185 0.000 0.000 0.200 N1 C6 #8 C51 #14 N11 10 20 20 40 0 4.210 0.198 0.000 0.000 0.200 N1 C6 #8 C51 #14 C41 10 20 20 20 0 108.931 0.184 0.000 0.000 0.200 N1 C6 #8 C51 #14 H51 10 20 20 5 0 -132.944 0.178 0.000 0.000 0.200 N1 C8 #15 C9 #16 C10 10 1 1 1 0 69.052 0.017 0.000 0.000 0.300 N1 C8 #15 C9 #16 H91 10 1 1 5 0 -54.262 0.010 0.000 0.000 0.427 N1 C8 #15 C9 #16 H92 10 1 1 5 0 -170.970 0.023 0.000 0.000 0.427 C2 N1 #1 C6 #8 C5 3 10 20 20 0 -7.490 0.000 0.000 0.000 0.000 C2 N1 #1 C6 #8 C51 3 10 20 20 0 -110.947 0.000 0.000 0.000 0.000 C2 N1 #1 C6 #8 H6 3 10 20 5 0 121.390 0.000 0.000 0.000 0.000 C2 N1 #1 C8 #15 C9 3 10 1 1 0 84.874 0.477 -1.027 0.694 0.948 C2 N1 #1 C8 #15 H81 3 10 1 5 0 -152.139 0.185 -2.099 1.363 0.021 C2 N1 #1 C8 #15 H82 3 10 1 5 0 -36.009 -1.420 -2.099 1.363 0.021 C2 N3 #4 C4 #5 O2 3 10 3 7 0 171.795 -0.015 0.776 -0.585 -0.145 C2 N3 #4 C4 #5 C5 3 10 3 20 0 -10.277 0.191 0.000 6.000 0.000 O1 C2 #2 N1 #1 C6 7 3 10 20 0 175.570 0.036 0.000 6.000 0.000 O1 C2 #2 N1 #1 C8 7 3 10 1 0 2.404 -0.454 -0.319 6.294 -0.147 O1 C2 #2 N3 #4 C4 7 3 10 3 0 -165.434 -0.045 0.776 -0.585 -0.145 O1 C2 #2 N3 #4 H3 7 3 10 28 0 -1.216 0.984 1.435 4.975 -0.454 N3 C2 #2 N1 #1 C6 10 3 10 20 0 -4.313 0.034 0.000 6.000 0.000 N3 C2 #2 N1 #1 C8 10 3 10 1 0 -177.479 0.012 0.000 6.000 0.000 N3 C4 #5 C5 #7 C6 10 3 20 20 0 -3.154 -0.298 0.000 0.000 -0.300 N3 C4 #5 C5 #7 C7 10 3 20 1 0 -130.721 -0.277 0.000 0.000 -0.300 N3 C4 #5 C5 #7 C41 10 3 20 20 0 100.603 -0.229 0.000 0.000 -0.300 C4 C5 #7 C6 #8 C51 3 20 20 20 0 129.940 0.000 0.000 0.000 0.000 C4 C5 #7 C6 #8 H6 3 20 20 5 0 -115.798 0.082 0.000 0.000 0.083 C4 C5 #7 C7 #9 H71 3 20 1 5 0 178.857 0.000 0.000 0.000 0.350 C4 C5 #7 C7 #9 H72 3 20 1 5 0 -61.129 0.000 0.000 0.000 0.350 C4 C5 #7 C7 #9 H73 3 20 1 5 0 58.683 0.000 0.000 0.000 0.350 C4 C5 #7 C41 #13 N31 3 20 20 9 0 -22.671 0.137 0.000 0.000 0.200 C4 C5 #7 C41 #13 C51 3 20 20 20 0 -128.918 0.000 0.000 0.000 0.000 C4 C5 #7 C41 #13 H41 3 20 20 5 0 112.243 0.080 0.000 0.000 0.083 O2 C4 #5 N3 #4 H3 7 3 10 28 0 7.550 1.078 1.435 4.975 -0.454 O2 C4 #5 C5 #7 C6 7 3 20 20 0 174.628 0.000 0.000 0.000 0.000 O2 C4 #5 C5 #7 C7 7 3 20 1 0 47.061 0.259 0.000 0.400 0.400 O2 C4 #5 C5 #7 C41 7 3 20 20 0 -81.616 0.000 0.000 0.000 0.000 C5 C4 #5 N3 #4 H3 20 3 10 28 0 -174.522 0.055 0.000 6.000 0.000 C5 C6 #8 N1 #1 C8 20 20 10 1 0 165.765 0.000 0.000 0.000 0.000 C5 C6 #8 C51 #14 N11 20 20 20 40 0 -114.476 0.196 0.000 0.000 0.200 C5 C6 #8 C51 #14 C41 20 20 20 20 4 -9.755 0.000 0.000 0.000 0.000 C5 C6 #8 C51 #14 H51 20 20 20 5 0 108.370 0.260 -0.057 0.000 0.307 C5 C41 #13 N31 #12 C21 20 20 9 3 0 -104.459 0.000 0.000 0.000 0.000 C5 C41 #13 C51 #14 C6 20 20 20 20 4 9.756 0.000 0.000 0.000 0.000 C5 C41 #13 C51 #14 N11 20 20 20 40 0 126.600 0.194 0.000 0.000 0.200 C5 C41 #13 C51 #14 H51 20 20 20 5 0 -108.553 0.261 -0.057 0.000 0.307 C6 N1 #1 C8 #15 C9 20 10 1 1 0 -88.775 0.140 0.000 0.000 0.300 C6 N1 #1 C8 #15 H81 20 10 1 5 0 34.212 0.117 0.000 0.000 0.300 C6 N1 #1 C8 #15 H82 20 10 1 5 0 150.342 0.147 0.000 0.000 0.300 C6 C5 #7 C7 #9 H71 20 20 1 5 0 48.589 0.031 0.000 0.000 0.361 C6 C5 #7 C7 #9 H72 20 20 1 5 0 168.604 0.031 0.000 0.000 0.361 C6 C5 #7 C7 #9 H73 20 20 1 5 0 -71.585 0.032 0.000 0.000 0.361 C6 C5 #7 C41 #13 N31 20 20 20 9 0 96.470 0.133 0.000 0.000 0.200 C6 C5 #7 C41 #13 C51 20 20 20 20 4 -9.777 0.000 0.000 0.000 0.000 C6 C5 #7 C41 #13 H41 20 20 20 5 0 -128.616 0.281 -0.057 0.000 0.307 C6 C51 #14 N11 #10 C21 20 20 40 3 0 85.618 0.115 0.000 0.000 0.297 C6 C51 #14 N11 #10 C10 20 20 40 1 0 -68.530 0.015 0.000 0.000 0.297 C6 C51 #14 C41 #13 N31 20 20 20 9 0 -105.855 0.174 0.000 0.000 0.200 C6 C51 #14 C41 #13 H41 20 20 20 5 0 129.706 0.277 -0.057 0.000 0.307 C7 C5 #7 C6 #8 C51 1 20 20 20 0 -102.552 0.027 -0.063 -0.064 0.140 C7 C5 #7 C6 #8 H6 1 20 20 5 0 11.709 0.385 0.067 0.081 0.347 C7 C5 #7 C41 #13 N31 1 20 20 9 0 -151.255 0.093 0.000 0.000 0.200 C7 C5 #7 C41 #13 C51 1 20 20 20 0 102.498 0.027 -0.063 -0.064 0.140 C7 C5 #7 C41 #13 H41 1 20 20 5 0 -16.341 0.359 0.067 0.081 0.347 N11 C21 #11 N31 #12 C41 40 3 9 20 0 1.314 0.008 0.000 16.000 0.000 N11 C51 #14 C6 #8 H6 40 20 20 5 0 130.146 0.186 0.000 0.000 0.200 N11 C51 #14 C41 #13 N31 40 20 20 9 0 10.989 0.184 0.000 0.000 0.200 N11 C51 #14 C41 #13 H41 40 20 20 5 0 -113.450 0.194 0.000 0.000 0.200 N11 C10 #17 C9 #16 C8 40 1 1 1 0 -61.577 0.001 0.000 0.000 0.300 N11 C10 #17 C9 #16 H91 40 1 1 5 0 61.834 0.001 0.000 0.000 0.300 N11 C10 #17 C9 #16 H92 40 1 1 5 0 178.270 0.001 0.000 0.000 0.300 C21 N11 #10 C51 #14 C41 3 40 20 20 0 -10.227 0.276 0.000 0.000 0.297 C21 N11 #10 C51 #14 H51 3 40 20 5 0 -136.324 0.246 0.000 0.000 0.297 C21 N11 #10 C10 #17 C9 3 40 1 1 0 -67.014 0.008 0.000 0.000 0.250 C21 N11 #10 C10 #17 H101 3 40 1 5 0 170.263 0.016 0.000 0.000 0.250 C21 N11 #10 C10 #17 H102 3 40 1 5 0 54.133 0.006 0.000 0.000 0.250 C21 N31 #12 C41 #13 C51 3 9 20 20 0 -7.683 0.000 0.000 0.000 0.000 C21 N31 #12 C41 #13 H41 3 9 20 5 0 118.689 0.000 0.000 0.000 0.000 N31 C21 #11 N11 #10 C51 9 3 40 20 0 6.259 0.046 0.000 3.900 0.000 N31 C21 #11 N11 #10 C10 9 3 40 1 0 159.395 0.483 0.000 3.900 0.000 N31 C41 #13 C51 #14 H51 9 20 20 5 0 135.836 0.168 0.000 0.000 0.200 C41 C5 #7 C6 #8 C51 20 20 20 20 4 9.793 0.000 0.000 0.000 0.000 C41 C5 #7 C6 #8 H6 20 20 20 5 0 124.054 0.291 -0.057 0.000 0.307 C41 C5 #7 C7 #9 H71 20 20 1 5 0 -49.253 0.028 0.000 0.000 0.361 C41 C5 #7 C7 #9 H72 20 20 1 5 0 70.762 0.028 0.000 0.000 0.361 C41 C5 #7 C7 #9 H73 20 20 1 5 0 -169.427 0.027 0.000 0.000 0.361 C41 N31 #12 C21 #11 H21 20 9 3 5 0 179.386 0.002 0.000 16.000 0.000 C41 C51 #14 C6 #8 H6 20 20 20 5 0 -125.133 0.289 -0.057 0.000 0.307 C41 C51 #14 N11 #10 C10 20 20 40 1 0 -164.375 0.047 0.000 0.000 0.297 C51 C6 #8 N1 #1 C8 20 20 10 1 0 62.308 0.000 0.000 0.000 0.000 C51 N11 #10 C21 #11 H21 20 40 3 5 0 -171.959 0.076 0.000 3.900 0.000 C51 N11 #10 C10 #17 C9 20 40 1 1 0 82.097 0.075 0.000 0.000 0.250 C51 N11 #10 C10 #17 H101 20 40 1 5 0 -40.626 0.059 0.000 0.000 0.250 C51 N11 #10 C10 #17 H102 20 40 1 5 0 -156.756 0.082 0.000 0.000 0.250 C8 N1 #1 C6 #8 H6 1 10 20 5 0 -65.355 0.000 0.000 0.000 0.000 C8 C9 #16 C10 #17 H101 1 1 1 5 0 60.953 -0.007 0.639 -0.630 0.264 C8 C9 #16 C10 #17 H102 1 1 1 5 0 177.241 0.000 0.639 -0.630 0.264 C10 N11 #10 C21 #11 H21 1 40 3 5 0 -18.824 0.406 0.000 3.900 0.000 C10 N11 #10 C51 #14 H51 1 40 20 5 0 69.528 0.018 0.000 0.000 0.297 C10 C9 #16 C8 #15 H81 1 1 1 5 0 -52.661 0.125 0.639 -0.630 0.264 C10 C9 #16 C8 #15 H82 1 1 1 5 0 -170.258 0.003 0.639 -0.630 0.264 H6 C6 #8 C51 #14 H51 5 20 20 5 0 -7.009 0.410 0.000 0.000 0.424 H41 C41 #13 C51 #14 H51 5 20 20 5 0 11.397 0.387 0.000 0.000 0.424 H81 C8 #15 C9 #16 H91 5 1 1 5 0 -175.975 -0.003 0.284 -1.386 0.314 H81 C8 #15 C9 #16 H92 5 1 1 5 0 67.317 -0.972 0.284 -1.386 0.314 H82 C8 #15 C9 #16 H91 5 1 1 5 0 66.428 -0.957 0.284 -1.386 0.314 H82 C8 #15 C9 #16 H92 5 1 1 5 0 -50.280 -0.567 0.284 -1.386 0.314 H91 C9 #16 C10 #17 H101 5 1 1 5 0 -175.636 -0.004 0.284 -1.386 0.314 H91 C9 #16 C10 #17 H102 5 1 1 5 0 -59.348 -0.811 0.284 -1.386 0.314 H92 C9 #16 C10 #17 H101 5 1 1 5 0 -59.200 -0.808 0.284 -1.386 0.314 H92 C9 #16 C10 #17 H102 5 1 1 5 0 57.088 -0.756 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.9756 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -104.493 18.404 55.954 -37.551 -123.076 0.178 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 N1 #1 2.880 1.493 2.548 -1.055 -28.697 3.938 0.070 C4 #5 O1 #3 3.541 -0.052 0.147 -0.200 -22.808 3.776 0.066 O2 #6 N1 #1 4.108 -0.054 0.019 -0.073 26.635 3.717 0.070 O2 #6 C2 #2 3.545 -0.053 0.146 -0.198 -27.248 3.776 0.066 C5 #7 C2 #2 2.943 1.190 2.116 -0.926 3.043 3.961 0.068 C5 #7 O1 #3 4.165 -0.050 0.017 -0.066 -2.380 3.747 0.067 C6 #8 O1 #3 3.663 -0.066 0.089 -0.154 -8.601 3.747 0.067 C6 #8 N3 #4 2.840 1.647 2.760 -1.113 -9.502 3.914 0.070 C6 #8 O2 #6 3.793 -0.066 0.057 -0.123 -8.311 3.747 0.067 C7 #9 N1 #1 3.773 -0.066 0.111 -0.178 0.000 3.914 0.070 C7 #9 C2 #2 4.220 -0.060 0.030 -0.089 0.000 3.961 0.068 C7 #9 N3 #4 3.634 -0.049 0.178 -0.227 0.000 3.914 0.070 C7 #9 O2 #6 2.994 0.403 0.973 -0.570 0.000 3.747 0.067 N11 #10 N1 #1 2.846 1.538 2.628 -1.090 33.417 3.890 0.072 N11 #10 C2 #2 3.724 -0.060 0.141 -0.201 -40.314 3.938 0.070 N11 #10 N3 #4 4.262 -0.057 0.022 -0.079 25.058 3.890 0.072 N11 #10 C4 #5 4.138 -0.064 0.037 -0.101 -30.380 3.938 0.070 N11 #10 C5 #7 3.241 0.214 0.690 -0.477 -2.664 3.914 0.070 N11 #10 C7 #9 4.451 -0.047 0.013 -0.060 0.000 3.914 0.070 C21 #11 N1 #1 3.261 0.212 0.687 -0.475 -25.819 3.938 0.070 C21 #11 C2 #2 3.659 -0.039 0.197 -0.236 27.183 3.984 0.068 C21 #11 O1 #3 4.349 -0.042 0.010 -0.052 -18.934 3.776 0.066 C21 #11 N3 #4 3.911 -0.070 0.076 -0.146 -18.073 3.938 0.070 C21 #11 C4 #5 3.741 -0.055 0.150 -0.205 22.240 3.984 0.068 C21 #11 C5 #7 3.244 0.260 0.755 -0.496 1.763 3.961 0.068 C21 #11 C6 #8 3.109 0.552 1.205 -0.653 7.806 3.961 0.068 N31 #12 N1 #1 3.498 -0.033 0.232 -0.265 40.362 3.841 0.072 N31 #12 C2 #2 3.687 -0.060 0.137 -0.197 -45.192 3.892 0.069 N31 #12 N3 #4 3.472 -0.024 0.254 -0.278 34.046 3.841 0.072 N31 #12 C4 #5 2.923 1.055 1.936 -0.881 -35.623 3.892 0.069 N31 #12 O2 #6 3.522 -0.068 0.115 -0.183 39.056 3.655 0.072 N31 #12 C6 #8 3.051 0.517 1.162 -0.644 -13.316 3.867 0.069 N31 #12 C7 #9 3.826 -0.069 0.079 -0.149 0.000 3.867 0.069 C41 #13 N1 #1 3.211 0.259 0.765 -0.505 -12.824 3.914 0.070 C41 #13 C2 #2 3.750 -0.058 0.136 -0.194 17.307 3.961 0.068 C41 #13 N3 #4 3.499 -0.008 0.282 -0.290 -9.869 3.914 0.070 C41 #13 O2 #6 3.361 -0.013 0.257 -0.270 -11.944 3.747 0.067 C51 #14 C2 #2 3.612 -0.032 0.215 -0.247 11.497 3.961 0.068 C51 #14 N3 #4 3.905 -0.070 0.072 -0.142 -10.080 3.914 0.070 C51 #14 C4 #5 3.475 0.025 0.343 -0.318 9.989 3.961 0.068 C51 #14 C7 #9 3.137 0.434 1.027 -0.593 0.000 3.938 0.068 C8 #15 O1 #3 2.762 1.295 2.253 -0.958 -15.153 3.747 0.067 C8 #15 N3 #4 3.678 -0.057 0.153 -0.210 -9.823 3.914 0.070 C8 #15 C4 #5 4.332 -0.054 0.021 -0.075 13.123 3.961 0.068 C8 #15 C5 #7 3.888 -0.068 0.080 -0.147 1.006 3.938 0.068 C8 #15 N11 #10 3.019 0.741 1.494 -0.753 -16.176 3.914 0.070 C8 #15 C21 #11 3.764 -0.060 0.129 -0.189 11.497 3.961 0.068 C8 #15 N31 #12 4.414 -0.046 0.012 -0.058 -16.454 3.867 0.069 C8 #15 C41 #13 4.233 -0.058 0.027 -0.084 6.678 3.938 0.068 C8 #15 C51 #14 3.159 0.383 0.949 -0.566 5.706 3.938 0.068 C9 #16 C2 #2 3.227 0.289 0.802 -0.513 0.000 3.961 0.068 C9 #16 O1 #3 3.356 -0.010 0.263 -0.273 0.000 3.747 0.067 C9 #16 N3 #4 4.405 -0.049 0.015 -0.064 0.000 3.914 0.070 C9 #16 C5 #7 4.536 -0.043 0.011 -0.054 0.000 3.938 0.068 C9 #16 C6 #8 3.319 0.135 0.547 -0.412 0.000 3.938 0.068 C9 #16 C21 #11 3.154 0.436 1.030 -0.594 0.000 3.961 0.068 C9 #16 N31 #12 4.170 -0.058 0.026 -0.085 0.000 3.867 0.069 C9 #16 C41 #13 4.374 -0.051 0.017 -0.068 0.000 3.938 0.068 C9 #16 C51 #14 3.291 0.167 0.602 -0.435 0.000 3.938 0.068 C10 #17 N1 #1 3.092 0.512 1.157 -0.645 -17.117 3.914 0.070 C10 #17 C2 #2 4.065 -0.066 0.049 -0.114 20.550 3.961 0.068 C10 #17 C5 #7 4.357 -0.052 0.018 -0.070 1.474 3.938 0.068 C10 #17 C6 #8 3.254 0.216 0.685 -0.469 6.260 3.938 0.068 C10 #17 N31 #12 3.626 -0.055 0.156 -0.211 -18.432 3.867 0.069 C10 #17 C41 #13 3.737 -0.059 0.131 -0.191 6.966 3.938 0.068 H3 #18 O1 #3 2.398 -0.019 0.024 -0.043 -21.453 2.443 0.019 H3 #18 O2 #6 2.398 -0.019 0.024 -0.043 -21.454 2.443 0.019 H3 #18 C5 #7 3.384 -0.032 0.022 -0.053 1.422 3.276 0.033 H6 #19 C2 #2 3.232 0.000 0.118 -0.118 0.000 3.633 0.027 H6 #19 N3 #4 3.575 -0.030 0.029 -0.058 0.000 3.563 0.030 H6 #19 C4 #5 3.357 -0.018 0.074 -0.092 0.000 3.633 0.027 H6 #19 C7 #9 2.583 0.750 1.229 -0.479 0.000 3.599 0.028 H6 #19 N11 #10 3.342 -0.024 0.067 -0.090 0.000 3.563 0.030 H6 #19 C41 #13 3.009 0.068 0.248 -0.180 0.000 3.599 0.028 H6 #19 C8 #15 2.812 0.245 0.523 -0.278 0.000 3.599 0.028 H6 #19 C9 #16 3.872 -0.024 0.011 -0.035 0.000 3.599 0.028 H6 #19 C10 #17 3.828 -0.025 0.013 -0.037 0.000 3.599 0.028 H21 #20 C41 #13 3.285 -0.014 0.088 -0.102 1.286 3.599 0.028 H21 #20 C51 #14 3.269 -0.012 0.093 -0.105 1.103 3.599 0.028 H21 #20 C9 #16 3.224 -0.005 0.110 -0.115 0.000 3.599 0.028 H21 #20 C10 #17 2.728 0.380 0.718 -0.338 1.986 3.599 0.028 H41 #21 C4 #5 3.381 -0.020 0.068 -0.088 0.000 3.633 0.027 H41 #21 C6 #8 3.060 0.043 0.204 -0.161 0.000 3.599 0.028 H41 #21 C7 #9 2.657 0.535 0.936 -0.400 0.000 3.599 0.028 H41 #21 N11 #10 3.102 0.018 0.164 -0.146 0.000 3.563 0.030 H41 #21 C21 #11 2.970 0.110 0.313 -0.203 0.000 3.633 0.027 H51 #22 N1 #1 3.425 -0.028 0.049 -0.077 0.000 3.563 0.030 H51 #22 C5 #7 2.904 0.143 0.369 -0.226 0.000 3.599 0.028 H51 #22 C7 #9 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H51 #22 C21 #11 3.117 0.032 0.181 -0.149 0.000 3.633 0.027 H51 #22 N31 #12 3.289 -0.026 0.066 -0.092 0.000 3.489 0.031 H51 #22 C8 #15 3.785 -0.026 0.015 -0.040 0.000 3.599 0.028 H51 #22 C10 #17 2.942 0.112 0.320 -0.208 0.000 3.599 0.028 H51 #22 H6 #19 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H51 #22 H41 #21 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H71 #23 C4 #5 3.507 -0.026 0.043 -0.069 0.000 3.633 0.027 H71 #23 C6 #8 2.725 0.384 0.724 -0.340 0.000 3.599 0.028 H71 #23 C41 #13 2.731 0.373 0.708 -0.335 0.000 3.599 0.028 H71 #23 C51 #14 2.984 0.083 0.273 -0.190 0.000 3.599 0.028 H71 #23 H6 #19 2.509 0.040 0.169 -0.129 0.000 2.970 0.022 H71 #23 H41 #21 2.616 0.005 0.104 -0.099 0.000 2.970 0.022 H71 #23 H51 #22 2.869 -0.021 0.034 -0.054 0.000 2.970 0.022 H72 #24 C4 #5 2.801 0.292 0.588 -0.296 0.000 3.633 0.027 H72 #24 O2 #6 2.798 0.051 0.254 -0.204 0.000 3.280 0.036 H72 #24 C6 #8 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028 H72 #24 C41 #13 2.886 0.161 0.396 -0.236 0.000 3.599 0.028 H72 #24 C51 #14 3.867 -0.024 0.011 -0.035 0.000 3.599 0.028 H72 #24 H41 #21 2.702 -0.010 0.070 -0.080 0.000 2.970 0.022 H73 #25 N3 #4 3.645 -0.029 0.022 -0.051 0.000 3.563 0.030 H73 #25 C4 #5 2.780 0.326 0.638 -0.311 0.000 3.633 0.027 H73 #25 O2 #6 3.204 -0.036 0.049 -0.084 0.000 3.280 0.036 H73 #25 C6 #8 2.889 0.157 0.390 -0.234 0.000 3.599 0.028 H73 #25 C41 #13 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H73 #25 C51 #14 3.872 -0.024 0.011 -0.035 0.000 3.599 0.028 H73 #25 H6 #19 2.659 -0.003 0.085 -0.089 0.000 2.970 0.022 H81 #26 C2 #2 3.298 -0.011 0.092 -0.103 0.000 3.633 0.027 H81 #26 C6 #8 2.597 0.704 1.167 -0.463 0.000 3.599 0.028 H81 #26 N11 #10 3.302 -0.020 0.077 -0.098 0.000 3.563 0.030 H81 #26 C51 #14 3.181 0.004 0.130 -0.126 0.000 3.599 0.028 H81 #26 C10 #17 2.753 0.334 0.653 -0.319 0.000 3.599 0.028 H81 #26 H6 #19 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H82 #27 C2 #2 2.574 0.849 1.358 -0.508 0.000 3.633 0.027 H82 #27 O1 #3 2.452 0.588 1.064 -0.476 0.000 3.280 0.036 H82 #27 C6 #8 3.378 -0.023 0.062 -0.085 0.000 3.599 0.028 H82 #27 C10 #17 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H91 #28 N1 #1 2.699 0.405 0.764 -0.359 0.000 3.563 0.030 H91 #28 C2 #2 2.978 0.104 0.304 -0.200 0.000 3.633 0.027 H91 #28 O1 #3 2.886 0.010 0.176 -0.166 0.000 3.280 0.036 H91 #28 C6 #8 3.711 -0.027 0.019 -0.046 0.000 3.599 0.028 H91 #28 N11 #10 2.752 0.308 0.625 -0.317 0.000 3.563 0.030 H91 #28 C21 #11 2.934 0.138 0.357 -0.220 0.000 3.633 0.027 H91 #28 C51 #14 3.720 -0.027 0.018 -0.045 0.000 3.599 0.028 H91 #28 H21 #20 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022 H91 #28 H81 #26 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022 H91 #28 H82 #27 2.532 0.031 0.152 -0.122 0.000 2.970 0.022 H92 #29 N1 #1 3.402 -0.027 0.053 -0.080 0.000 3.563 0.030 H92 #29 N11 #10 3.394 -0.027 0.055 -0.082 0.000 3.563 0.030 H92 #29 H81 #26 2.540 0.028 0.147 -0.119 0.000 2.970 0.022 H92 #29 H82 #27 2.404 0.104 0.274 -0.170 0.000 2.970 0.022 H101 #30 N1 #1 3.514 -0.030 0.035 -0.065 0.000 3.563 0.030 H101 #30 C6 #8 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028 H101 #30 C21 #11 3.367 -0.019 0.071 -0.090 0.000 3.633 0.027 H101 #30 C51 #14 2.704 0.428 0.786 -0.358 0.000 3.599 0.028 H101 #30 C8 #15 2.801 0.260 0.545 -0.285 0.000 3.599 0.028 H101 #30 H51 #22 2.721 -0.012 0.065 -0.076 0.000 2.970 0.022 H101 #30 H81 #26 2.564 0.019 0.132 -0.112 0.000 2.970 0.022 H101 #30 H91 #28 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H101 #30 H92 #29 2.467 0.061 0.205 -0.144 0.000 2.970 0.022 H102 #31 C21 #11 2.772 0.340 0.656 -0.317 0.000 3.633 0.027 H102 #31 C51 #14 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H102 #31 C8 #15 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H102 #31 H21 #20 2.623 0.004 0.101 -0.097 0.000 2.970 0.022 H102 #31 H91 #28 2.480 0.054 0.193 -0.139 0.000 2.970 0.022 H102 #31 H92 #29 2.439 0.078 0.234 -0.155 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: MORPHOLINIUM 5-ACETYL-3-CYANO-1,4-DIHYDRO-6-METHYL-4-(2-NIT 981051409 New Structure Name/Conformational Index: DAKBAS RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SM O1 #2 O=CR O2 #3 O2N O3 #4 O2N N1 #5 NC=C N2 #6 NSP N3 #7 NO2 C1 #8 C=C C2 #9 C=C C3 #10 C=C C4 #11 CR C5 #12 C=C C6 #13 CSP C7 #14 CR C8 #15 CB C9 #16 CB C10 #17 CB C11 #18 CB C12 #19 CB C13 #20 CB C14 #21 C=OR C15 #22 CR H1 #23 HNCC H4 #24 HC H17 #25 HC H27 #26 HC H37 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H115 #32 HC H215 #33 HC H315 #34 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 O1 #2 7 O2 #3 32 O3 #4 32 N1 #5 40 N2 #6 42 N3 #7 45 C1 #8 2 C2 #9 2 C3 #10 2 C4 #11 1 C5 #12 2 C6 #13 4 C7 #14 1 C8 #15 37 C9 #16 37 C10 #17 37 C11 #18 37 C12 #19 37 C13 #20 37 C14 #21 3 C15 #22 1 H1 #23 28 H4 #24 5 H17 #25 5 H27 #26 5 H37 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H115 #32 5 H215 #33 5 H315 #34 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -1.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 C13 #20 0.000 C14 #21 0.000 C15 #22 0.000 H1 #23 0.000 H4 #24 0.000 H17 #25 0.000 H27 #26 0.000 H37 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H115 #32 0.000 H215 #33 0.000 H315 #34 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.950 O1 #2 -0.570 O2 #3 -0.520 O3 #4 -0.520 N1 #5 -0.600 N2 #6 -0.557 N3 #7 0.907 C1 #8 0.050 C2 #9 -0.038 C3 #10 -0.124 C4 #11 0.420 C5 #12 -0.073 C6 #13 0.492 C7 #14 0.138 C8 #15 -0.143 C9 #16 -0.150 C10 #17 -0.150 C11 #18 -0.150 C12 #19 -0.150 C13 #20 0.133 C14 #21 0.495 C15 #22 0.061 H1 #23 0.400 H4 #24 0.000 H17 #25 0.000 H27 #26 0.000 H37 #27 0.000 H9 #28 0.150 H10 #29 0.150 H11 #30 0.150 H12 #31 0.150 H115 #32 0.000 H215 #33 0.000 H315 #34 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 20.14940 Bond Stretching 6.40871 Angle Bending 21.80696 Out-of-Plane Bending 0.04381 Stretch-Bend -2.19194 Bond Torsion Rotatable Bonds 9.16312 Ring Bonds -3.25884 Total Torsion 5.90429 Nonbonded vdW Repulsion 88.08432 vdW Attraction -50.05410 Net vdW 38.03022 Electrostatic -49.85264 RMS gradient = 3.02E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #8 72 2 0 1.753 1.700 0.053 0.748 4.179 O1 #2 C14 #21 7 3 0 1.230 1.222 0.008 0.054 12.950 O2 #3 N3 #7 32 45 0 1.239 1.233 0.006 0.021 9.420 O3 #4 N3 #7 32 45 0 1.239 1.233 0.006 0.024 9.420 N1 #5 C1 #8 40 2 0 1.387 1.370 0.017 0.126 6.110 N1 #5 C2 #9 40 2 0 1.377 1.370 0.007 0.021 6.110 N1 #5 H1 #23 40 28 0 1.017 1.018 -0.001 0.000 6.576 N2 #6 C6 #13 42 4 0 1.163 1.160 0.003 0.011 16.582 N3 #7 C13 #20 45 37 0 1.459 1.431 0.028 0.249 4.705 C1 #8 C5 #12 2 2 0 1.360 1.333 0.027 0.483 9.505 C2 #9 C3 #10 2 2 0 1.347 1.333 0.014 0.134 9.505 C2 #9 C7 #14 2 1 0 1.503 1.482 0.021 0.144 4.539 C3 #10 C4 #11 2 1 0 1.521 1.482 0.039 0.464 4.539 C3 #10 C14 #21 2 3 1 1.481 1.468 0.013 0.058 4.565 C4 #11 C5 #12 1 2 0 1.538 1.482 0.056 0.911 4.539 C4 #11 C8 #15 1 37 0 1.538 1.486 0.052 0.855 4.957 C4 #11 H4 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #12 C6 #13 2 4 1 1.431 1.415 0.016 0.104 5.657 C7 #14 H17 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #14 H27 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #14 H37 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #15 C9 #16 37 37 0 1.413 1.374 0.039 0.563 5.573 C8 #15 C13 #20 37 37 0 1.409 1.374 0.035 0.462 5.573 C9 #16 C10 #17 37 37 0 1.398 1.374 0.024 0.218 5.573 C9 #16 H9 #28 37 5 0 1.092 1.084 0.008 0.025 5.306 C10 #17 C11 #18 37 37 0 1.391 1.374 0.017 0.112 5.573 C10 #17 H10 #29 37 5 0 1.088 1.084 0.004 0.005 5.306 C11 #18 C12 #19 37 37 0 1.393 1.374 0.019 0.133 5.573 C11 #18 H11 #30 37 5 0 1.087 1.084 0.003 0.003 5.306 C12 #19 C13 #20 37 37 0 1.407 1.374 0.033 0.416 5.573 C12 #19 H12 #31 37 5 0 1.088 1.084 0.004 0.006 5.306 C14 #21 C15 #22 3 1 0 1.506 1.492 0.014 0.054 4.190 C15 #22 H115 #32 1 5 0 1.093 1.093 0.000 0.000 4.766 C15 #22 H215 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C15 #22 H315 #34 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 6.4087 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #5 C2 2 40 2 0 126.833 120.651 6.182 0.799 0.997 C1 N1 #5 H1 2 40 28 0 110.687 111.053 -0.366 0.002 0.767 C2 N1 #5 H1 2 40 28 0 120.267 111.053 9.214 1.336 0.767 O2 N3 #7 O3 32 45 32 0 124.847 128.036 -3.189 0.334 1.467 O2 N3 #7 C13 32 45 37 0 117.653 117.857 -0.204 0.001 1.298 O3 N3 #7 C13 32 45 37 0 117.434 117.857 -0.423 0.005 1.298 S1 C1 #8 N1 72 2 40 0 115.272 135.317 -20.045 8.234 0.820 S1 C1 #8 C5 72 2 2 0 127.279 134.269 -6.990 0.865 0.770 N1 C1 #8 C5 40 2 2 0 117.446 126.830 -9.384 1.590 0.773 N1 C2 #9 C3 40 2 2 0 118.434 126.830 -8.396 1.265 0.773 N1 C2 #9 C7 40 2 1 0 116.025 118.515 -2.490 0.136 0.982 C3 C2 #9 C7 2 2 1 0 125.533 122.141 3.392 0.166 0.672 C2 C3 #10 C4 2 2 1 0 121.230 122.141 -0.911 0.012 0.672 C2 C3 #10 C14 2 2 3 1 120.588 111.297 9.291 0.964 0.545 C4 C3 #10 C14 1 2 3 1 118.137 116.104 2.033 0.062 0.698 C3 C4 #11 C5 2 1 2 0 113.274 111.453 1.821 0.080 1.113 C3 C4 #11 C8 2 1 37 0 110.877 111.446 -0.569 0.007 0.985 C3 C4 #11 H4 2 1 5 0 106.448 110.292 -3.844 0.210 0.632 C5 C4 #11 C8 2 1 37 0 110.884 111.446 -0.562 0.007 0.985 C5 C4 #11 H4 2 1 5 0 104.424 110.292 -5.868 0.497 0.632 C8 C4 #11 H4 37 1 5 0 110.649 109.491 1.158 0.018 0.627 C1 C5 #12 C4 2 2 1 0 121.000 122.141 -1.141 0.019 0.672 C1 C5 #12 C6 2 2 4 1 123.007 121.053 1.954 0.074 0.902 C4 C5 #12 C6 1 2 4 1 115.984 121.613 -5.629 0.611 0.846 N2 C6 #13 C5 42 4 2 1 171.959 180.000 -8.041 0.671 0.474 C2 C7 #14 H17 2 1 5 0 110.084 110.292 -0.208 0.001 0.632 C2 C7 #14 H27 2 1 5 0 113.507 110.292 3.215 0.140 0.632 C2 C7 #14 H37 2 1 5 0 110.011 110.292 -0.281 0.001 0.632 H17 C7 #14 H27 5 1 5 0 107.320 108.836 -1.516 0.026 0.516 H17 C7 #14 H37 5 1 5 0 108.236 108.836 -0.600 0.004 0.516 H27 C7 #14 H37 5 1 5 0 107.504 108.836 -1.332 0.020 0.516 C4 C8 #15 C9 1 37 37 0 118.421 120.419 -1.998 0.071 0.803 C4 C8 #15 C13 1 37 37 0 124.746 120.419 4.327 0.320 0.803 C9 C8 #15 C13 37 37 37 0 116.817 119.977 -3.160 0.150 0.669 C8 C9 #16 C10 37 37 37 0 121.672 119.977 1.695 0.042 0.669 C8 C9 #16 H9 37 37 5 0 119.990 120.571 -0.581 0.004 0.563 C10 C9 #16 H9 37 37 5 0 118.332 120.571 -2.239 0.063 0.563 C9 C10 #17 C11 37 37 37 0 120.281 119.977 0.304 0.001 0.669 C9 C10 #17 H10 37 37 5 0 119.448 120.571 -1.123 0.016 0.563 C11 C10 #17 H10 37 37 5 0 120.269 120.571 -0.302 0.001 0.563 C10 C11 #18 C12 37 37 37 0 119.667 119.977 -0.310 0.001 0.669 C10 C11 #18 H11 37 37 5 0 120.032 120.571 -0.539 0.004 0.563 C12 C11 #18 H11 37 37 5 0 120.301 120.571 -0.270 0.001 0.563 C11 C12 #19 C13 37 37 37 0 119.943 119.977 -0.034 0.000 0.669 C11 C12 #19 H12 37 37 5 0 119.262 120.571 -1.309 0.021 0.563 C13 C12 #19 H12 37 37 5 0 120.795 120.571 0.224 0.001 0.563 N3 C13 #20 C8 45 37 37 0 122.182 112.337 9.845 2.205 1.114 N3 C13 #20 C12 45 37 37 0 116.194 112.337 3.857 0.354 1.114 C8 C13 #20 C12 37 37 37 0 121.617 119.977 1.640 0.039 0.669 O1 C14 #21 C3 7 3 2 1 120.819 122.623 -1.804 0.068 0.936 O1 C14 #21 C15 7 3 1 0 121.867 124.410 -2.543 0.135 0.938 C3 C14 #21 C15 2 3 1 1 117.275 116.853 0.422 0.004 1.106 C14 C15 #22 H115 3 1 5 0 109.371 108.385 0.986 0.014 0.650 C14 C15 #22 H215 3 1 5 0 111.264 108.385 2.879 0.116 0.650 C14 C15 #22 H315 3 1 5 0 109.091 108.385 0.706 0.007 0.650 H115 C15 #22 H215 5 1 5 0 108.400 108.836 -0.436 0.002 0.516 H115 C15 #22 H315 5 1 5 0 109.804 108.836 0.968 0.011 0.516 H215 C15 #22 H315 5 1 5 0 108.895 108.836 0.059 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 21.8070 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #5 C2 2 40 2 0 126.833 6.182 0.017 0.080 0.300 C2 N1 #5 C1 2 40 2 0 126.833 6.182 0.007 0.032 0.300 C1 N1 #5 H1 2 40 28 0 110.687 -0.366 0.017 -0.005 0.342 H1 N1 #5 C1 28 40 2 0 110.687 -0.366 -0.001 0.000 0.156 C2 N1 #5 H1 2 40 28 0 120.267 9.214 0.007 0.055 0.342 H1 N1 #5 C2 28 40 2 0 120.267 9.214 -0.001 -0.003 0.156 O2 N3 #7 O3 32 45 32 0 124.847 -3.189 0.006 -0.013 0.300 O3 N3 #7 O2 32 45 32 0 124.847 -3.189 0.006 -0.014 0.300 O2 N3 #7 C13 32 45 37 0 117.653 -0.204 0.006 -0.001 0.300 C13 N3 #7 O2 37 45 32 0 117.653 -0.204 0.028 -0.004 0.300 O3 N3 #7 C13 32 45 37 0 117.434 -0.423 0.006 -0.002 0.300 C13 N3 #7 O3 37 45 32 0 117.434 -0.423 0.028 -0.009 0.300 S1 C1 #8 N1 72 2 40 0 115.272 -20.045 0.053 -1.323 0.500 N1 C1 #8 S1 40 2 72 0 115.272 -20.045 0.017 -0.260 0.300 S1 C1 #8 C5 72 2 2 0 127.279 -6.990 0.053 -0.461 0.500 C5 C1 #8 S1 2 2 72 0 127.279 -6.990 0.027 -0.144 0.300 N1 C1 #8 C5 40 2 2 0 117.446 -9.384 0.017 -0.158 0.390 C5 C1 #8 N1 2 2 40 0 117.446 -9.384 0.027 -0.186 0.289 N1 C2 #9 C3 40 2 2 0 118.434 -8.396 0.007 -0.057 0.390 C3 C2 #9 N1 2 2 40 0 118.434 -8.396 0.014 -0.086 0.289 N1 C2 #9 C7 40 2 1 0 116.025 -2.490 0.007 -0.013 0.300 C7 C2 #9 N1 1 2 40 0 116.025 -2.490 0.021 -0.040 0.300 C3 C2 #9 C7 2 2 1 0 125.533 3.392 0.014 0.025 0.207 C7 C2 #9 C3 1 2 2 0 125.533 3.392 0.021 0.037 0.203 C2 C3 #10 C4 2 2 1 0 121.230 -0.911 0.014 -0.007 0.207 C4 C3 #10 C2 1 2 2 0 121.230 -0.911 0.039 -0.018 0.203 C2 C3 #10 C14 2 2 3 2 120.588 9.291 0.014 0.051 0.155 C14 C3 #10 C2 3 2 2 2 120.588 9.291 0.013 0.035 0.112 C4 C3 #10 C14 1 2 3 2 118.137 2.033 0.039 0.049 0.244 C14 C3 #10 C4 3 2 1 2 118.137 2.033 0.013 0.020 0.292 C3 C4 #11 C5 2 1 2 0 113.274 1.821 0.039 0.051 0.282 C5 C4 #11 C3 2 1 2 0 113.274 1.821 0.056 0.072 0.282 C3 C4 #11 C8 2 1 37 0 110.877 -0.569 0.039 -0.017 0.300 C8 C4 #11 C3 37 1 2 0 110.877 -0.569 0.052 -0.022 0.300 C3 C4 #11 H4 2 1 5 0 106.448 -3.844 0.039 -0.089 0.234 H4 C4 #11 C3 5 1 2 0 106.448 -3.844 0.002 -0.002 0.088 C5 C4 #11 C8 2 1 37 0 110.884 -0.562 0.056 -0.024 0.300 C8 C4 #11 C5 37 1 2 0 110.884 -0.562 0.052 -0.022 0.300 C5 C4 #11 H4 2 1 5 0 104.424 -5.868 0.056 -0.192 0.234 H4 C4 #11 C5 5 1 2 0 104.424 -5.868 0.002 -0.003 0.088 C8 C4 #11 H4 37 1 5 0 110.649 1.158 0.052 0.043 0.287 H4 C4 #11 C8 5 1 37 0 110.649 1.158 0.002 0.001 0.074 C1 C5 #12 C4 2 2 1 0 121.000 -1.141 0.027 -0.016 0.207 C4 C5 #12 C1 1 2 2 0 121.000 -1.141 0.056 -0.032 0.203 C1 C5 #12 C6 2 2 4 2 123.007 1.954 0.027 0.040 0.300 C6 C5 #12 C1 4 2 2 2 123.007 1.954 0.016 0.024 0.300 C4 C5 #12 C6 1 2 4 2 115.984 -5.629 0.056 -0.237 0.300 C6 C5 #12 C4 4 2 1 2 115.984 -5.629 0.016 -0.069 0.300 C2 C7 #14 H17 2 1 5 0 110.084 -0.208 0.021 -0.003 0.234 H17 C7 #14 C2 5 1 2 0 110.084 -0.208 0.002 0.000 0.088 C2 C7 #14 H27 2 1 5 0 113.507 3.215 0.021 0.040 0.234 H27 C7 #14 C2 5 1 2 0 113.507 3.215 0.000 0.000 0.088 C2 C7 #14 H37 2 1 5 0 110.011 -0.281 0.021 -0.004 0.234 H37 C7 #14 C2 5 1 2 0 110.011 -0.281 0.002 0.000 0.088 H17 C7 #14 H27 5 1 5 0 107.320 -1.516 0.002 -0.001 0.115 H27 C7 #14 H17 5 1 5 0 107.320 -1.516 0.000 0.000 0.115 H17 C7 #14 H37 5 1 5 0 108.236 -0.600 0.002 0.000 0.115 H37 C7 #14 H17 5 1 5 0 108.236 -0.600 0.002 0.000 0.115 H27 C7 #14 H37 5 1 5 0 107.504 -1.332 0.000 0.000 0.115 H37 C7 #14 H27 5 1 5 0 107.504 -1.332 0.002 -0.001 0.115 C4 C8 #15 C9 1 37 37 0 118.421 -1.998 0.052 -0.125 0.485 C9 C8 #15 C4 37 37 1 0 118.421 -1.998 0.039 -0.061 0.311 C4 C8 #15 C13 1 37 37 0 124.746 4.327 0.052 0.272 0.485 C13 C8 #15 C4 37 37 1 0 124.746 4.327 0.035 0.119 0.311 C9 C8 #15 C13 37 37 37 0 116.817 -3.160 0.039 0.127 -0.411 C13 C8 #15 C9 37 37 37 0 116.817 -3.160 0.035 0.115 -0.411 C8 C9 #16 C10 37 37 37 0 121.672 1.695 0.039 -0.068 -0.411 C10 C9 #16 C8 37 37 37 0 121.672 1.695 0.024 -0.042 -0.411 C8 C9 #16 H9 37 37 5 0 119.990 -0.581 0.039 -0.014 0.250 H9 C9 #16 C8 5 37 37 0 119.990 -0.581 0.008 -0.003 0.279 C10 C9 #16 H9 37 37 5 0 118.332 -2.239 0.024 -0.034 0.250 H9 C9 #16 C10 5 37 37 0 118.332 -2.239 0.008 -0.013 0.279 C9 C10 #17 C11 37 37 37 0 120.281 0.304 0.024 -0.007 -0.411 C11 C10 #17 C9 37 37 37 0 120.281 0.304 0.017 -0.005 -0.411 C9 C10 #17 H10 37 37 5 0 119.448 -1.123 0.024 -0.017 0.250 H10 C10 #17 C9 5 37 37 0 119.448 -1.123 0.004 -0.003 0.279 C11 C10 #17 H10 37 37 5 0 120.269 -0.302 0.017 -0.003 0.250 H10 C10 #17 C11 5 37 37 0 120.269 -0.302 0.004 -0.001 0.279 C10 C11 #18 C12 37 37 37 0 119.667 -0.310 0.017 0.005 -0.411 C12 C11 #18 C10 37 37 37 0 119.667 -0.310 0.019 0.006 -0.411 C10 C11 #18 H11 37 37 5 0 120.032 -0.539 0.017 -0.006 0.250 H11 C11 #18 C10 5 37 37 0 120.032 -0.539 0.003 -0.001 0.279 C12 C11 #18 H11 37 37 5 0 120.301 -0.270 0.019 -0.003 0.250 H11 C11 #18 C12 5 37 37 0 120.301 -0.270 0.003 0.000 0.279 C11 C12 #19 C13 37 37 37 0 119.943 -0.034 0.019 0.001 -0.411 C13 C12 #19 C11 37 37 37 0 119.943 -0.034 0.033 0.001 -0.411 C11 C12 #19 H12 37 37 5 0 119.262 -1.309 0.019 -0.015 0.250 H12 C12 #19 C11 5 37 37 0 119.262 -1.309 0.004 -0.004 0.279 C13 C12 #19 H12 37 37 5 0 120.795 0.224 0.033 0.005 0.250 H12 C12 #19 C13 5 37 37 0 120.795 0.224 0.004 0.001 0.279 N3 C13 #20 C8 45 37 37 0 122.182 9.845 0.028 0.207 0.300 C8 C13 #20 N3 37 37 45 0 122.182 9.845 0.035 0.261 0.300 N3 C13 #20 C12 45 37 37 0 116.194 3.857 0.028 0.081 0.300 C12 C13 #20 N3 37 37 45 0 116.194 3.857 0.033 0.097 0.300 C8 C13 #20 C12 37 37 37 0 121.617 1.640 0.035 -0.060 -0.411 C12 C13 #20 C8 37 37 37 0 121.617 1.640 0.033 -0.056 -0.411 O1 C14 #21 C3 7 3 2 1 120.819 -1.804 0.008 -0.028 0.794 C3 C14 #21 O1 2 3 7 1 120.819 -1.804 0.013 -0.013 0.214 O1 C14 #21 C15 7 3 1 0 121.867 -2.543 0.008 -0.042 0.856 C15 C14 #21 O1 1 3 7 0 121.867 -2.543 0.014 -0.013 0.154 C3 C14 #21 C15 2 3 1 2 117.275 0.422 0.013 0.006 0.409 C15 C14 #21 C3 1 3 2 2 117.275 0.422 0.014 0.004 0.246 C14 C15 #22 H115 3 1 5 0 109.371 0.986 0.014 0.005 0.157 H115 C15 #22 C14 5 1 3 0 109.371 0.986 0.000 0.000 0.115 C14 C15 #22 H215 3 1 5 0 111.264 2.879 0.014 0.015 0.157 H215 C15 #22 C14 5 1 3 0 111.264 2.879 0.000 0.000 0.115 C14 C15 #22 H315 3 1 5 0 109.091 0.706 0.014 0.004 0.157 H315 C15 #22 C14 5 1 3 0 109.091 0.706 0.000 0.000 0.115 H115 C15 #22 H215 5 1 5 0 108.400 -0.436 0.000 0.000 0.115 H215 C15 #22 H115 5 1 5 0 108.400 -0.436 0.000 0.000 0.115 H115 C15 #22 H315 5 1 5 0 109.804 0.968 0.000 0.000 0.115 H315 C15 #22 H115 5 1 5 0 109.804 0.968 0.000 0.000 0.115 H215 C15 #22 H315 5 1 5 0 108.895 0.059 0.000 0.000 0.115 H315 C15 #22 H215 5 1 5 0 108.895 0.059 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.1919 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 H1 #23 2 40 2 28 15.937 -0.028 -0.005 C1 N1 H1 C2 #9 2 40 28 2 -13.587 -0.020 -0.005 C2 N1 H1 C1 #8 2 40 28 2 14.741 -0.024 -0.005 O2 N3 O3 C13 #20 32 45 32 37 2.678 0.024 0.150 O2 N3 C13 O3 #4 32 45 37 32 -2.481 0.020 0.150 O3 N3 C13 O2 #3 32 45 37 32 2.476 0.020 0.150 S1 C1 N1 C5 #12 72 2 40 2 -0.550 0.000 0.020 S1 C1 C5 N1 #5 72 2 2 40 0.625 0.000 0.020 N1 C1 C5 S1 #1 40 2 2 72 -0.561 0.000 0.020 N1 C2 C3 C7 #14 40 2 2 1 0.893 0.000 0.020 N1 C2 C7 C3 #10 40 2 1 2 -0.874 0.000 0.020 C3 C2 C7 N1 #5 2 2 1 40 0.965 0.000 0.020 C2 C3 C4 C14 #21 2 2 1 3 2.144 0.003 0.026 C2 C3 C14 C4 #11 2 2 3 1 -2.130 0.003 0.026 C4 C3 C14 C2 #9 1 2 3 2 2.079 0.002 0.026 C1 C5 C4 C6 #13 2 2 1 4 -0.948 0.000 0.020 C1 C5 C6 C4 #11 2 2 4 1 0.969 0.000 0.020 C4 C5 C6 C1 #8 1 2 4 2 -0.904 0.000 0.020 C4 C8 C9 C13 #20 1 37 37 37 1.238 0.001 0.040 C4 C8 C13 C9 #16 1 37 37 37 -1.325 0.002 0.040 C9 C8 C13 C4 #11 37 37 37 1 1.220 0.001 0.040 C8 C9 C10 H9 #28 37 37 37 5 -0.790 0.000 0.015 C8 C9 H9 C10 #17 37 37 5 37 0.776 0.000 0.015 C10 C9 H9 C8 #15 37 37 5 37 -0.764 0.000 0.015 C9 C10 C11 H10 #29 37 37 37 5 -0.489 0.000 0.015 C9 C10 H10 C11 #18 37 37 5 37 0.485 0.000 0.015 C11 C10 H10 C9 #16 37 37 5 37 -0.489 0.000 0.015 C10 C11 C12 H11 #30 37 37 37 5 -0.129 0.000 0.015 C10 C11 H11 C12 #19 37 37 5 37 0.129 0.000 0.015 C12 C11 H11 C10 #17 37 37 5 37 -0.130 0.000 0.015 C11 C12 C13 H12 #31 37 37 37 5 0.000 0.000 0.015 C11 C12 H12 C13 #20 37 37 5 37 0.000 0.000 0.015 C13 C12 H12 C11 #18 37 37 5 37 0.000 0.000 0.015 N3 C13 C8 C12 #19 45 37 37 37 -0.781 0.000 0.035 N3 C13 C12 C8 #15 45 37 37 37 0.737 0.000 0.035 C8 C13 C12 N3 #7 37 37 37 45 -0.776 0.000 0.035 O1 C14 C3 C15 #22 7 3 2 1 1.978 0.012 0.138 O1 C14 C15 C3 #10 7 3 1 2 -2.000 0.012 0.138 C3 C14 C15 O1 #2 2 3 1 7 1.911 0.011 0.138 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0438 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #8 N1 #5 C2 72 2 40 2 0 168.458 0.148 0.000 3.700 0.000 S1 C1 #8 N1 #5 H1 72 2 40 28 0 5.525 0.034 0.000 3.700 0.000 S1 C1 #8 C5 #12 C4 72 2 2 1 0 179.872 0.000 0.000 12.000 0.000 S1 C1 #8 C5 #12 C6 72 2 2 4 0 -1.259 0.006 0.000 12.000 0.000 O1 C14 #21 C3 #10 C2 7 3 2 2 1 -79.135 2.123 0.362 1.978 0.000 O1 C14 #21 C3 #10 C4 7 3 2 1 1 103.281 1.506 -0.401 2.028 -0.318 O1 C14 #21 C15 #22 H115 7 3 1 5 0 -46.864 -0.159 0.659 -1.407 0.308 O1 C14 #21 C15 #22 H215 7 3 1 5 0 -166.591 -0.030 0.659 -1.407 0.308 O1 C14 #21 C15 #22 H315 7 3 1 5 0 73.250 -0.830 0.659 -1.407 0.308 O2 N3 #7 C13 #20 C8 32 45 37 37 0 -48.765 1.018 0.000 1.800 0.000 O2 N3 #7 C13 #20 C12 32 45 37 37 0 130.364 1.045 0.000 1.800 0.000 O3 N3 #7 C13 #20 C8 32 45 37 37 0 134.030 0.930 0.000 1.800 0.000 O3 N3 #7 C13 #20 C12 32 45 37 37 0 -46.841 0.958 0.000 1.800 0.000 N1 C1 #8 C5 #12 C4 40 2 2 1 0 -0.832 0.003 0.000 12.000 0.000 N1 C1 #8 C5 #12 C6 40 2 2 4 0 178.037 0.014 0.000 12.000 0.000 N1 C2 #9 C3 #10 C4 40 2 2 1 0 1.554 0.009 0.000 12.000 0.000 N1 C2 #9 C3 #10 C14 40 2 2 3 0 -175.955 0.060 0.000 12.000 0.000 N1 C2 #9 C7 #14 H17 40 2 1 5 0 57.723 0.000 0.000 0.000 0.000 N1 C2 #9 C7 #14 H27 40 2 1 5 0 178.034 0.000 0.000 0.000 0.000 N1 C2 #9 C7 #14 H37 40 2 1 5 0 -61.470 0.000 0.000 0.000 0.000 N3 C13 #20 C8 #15 C4 45 37 37 1 0 -3.050 0.020 0.000 7.000 0.000 N3 C13 #20 C8 #15 C9 45 37 37 37 0 178.435 0.005 0.000 7.000 0.000 N3 C13 #20 C12 #19 C11 45 37 37 37 0 -178.708 0.004 0.000 7.000 0.000 N3 C13 #20 C12 #19 H12 45 37 37 5 0 1.256 0.003 0.000 7.000 0.000 C1 N1 #5 C2 #9 C3 2 40 2 2 0 10.641 0.126 0.000 3.700 0.000 C1 N1 #5 C2 #9 C7 2 40 2 1 0 -168.365 0.151 0.000 3.700 0.000 C1 C5 #12 C4 #11 C3 2 2 1 2 0 10.743 -0.755 -0.293 0.115 -0.508 C1 C5 #12 C4 #11 C8 2 2 1 37 0 -114.659 -0.637 0.000 0.000 -0.650 C1 C5 #12 C4 #11 H4 2 2 1 5 0 126.140 -0.686 0.501 -0.410 -0.535 C2 N1 #5 C1 #8 C5 2 40 2 2 0 -10.922 0.133 0.000 3.700 0.000 C2 C3 #10 C4 #11 C5 2 2 1 2 0 -11.145 -0.752 -0.293 0.115 -0.508 C2 C3 #10 C4 #11 C8 2 2 1 37 0 114.261 -0.635 0.000 0.000 -0.650 C2 C3 #10 C4 #11 H4 2 2 1 5 0 -125.332 -0.692 0.501 -0.410 -0.535 C2 C3 #10 C14 #21 C15 2 2 3 1 1 98.640 1.030 -0.325 1.553 -0.487 C3 C2 #9 N1 #5 H1 2 2 40 28 0 172.105 0.049 0.000 3.756 -0.530 C3 C2 #9 C7 #14 H17 2 2 1 5 0 -121.203 -0.714 0.501 -0.410 -0.535 C3 C2 #9 C7 #14 H27 2 2 1 5 0 -0.892 -0.034 0.501 -0.410 -0.535 C3 C2 #9 C7 #14 H37 2 2 1 5 0 119.604 -0.718 0.501 -0.410 -0.535 C3 C4 #11 C5 #12 C6 2 1 2 4 2 -168.202 0.000 0.000 0.000 0.000 C3 C4 #11 C8 #15 C9 2 1 37 37 0 -66.863 0.006 0.000 0.000 0.200 C3 C4 #11 C8 #15 C13 2 1 37 37 0 114.644 0.196 0.000 0.000 0.200 C3 C14 #21 C15 #22 H115 2 3 1 5 2 135.386 0.097 0.000 0.000 0.115 C3 C14 #21 C15 #22 H215 2 3 1 5 2 15.660 0.097 0.000 0.000 0.115 C3 C14 #21 C15 #22 H315 2 3 1 5 2 -104.499 0.097 0.000 0.000 0.115 C4 C3 #10 C2 #9 C7 1 2 2 1 0 -179.544 0.001 -0.403 12.000 0.000 C4 C3 #10 C14 #21 C15 1 2 3 1 1 -78.945 1.956 0.136 1.798 0.630 C4 C8 #15 C9 #16 C10 1 37 37 37 0 -178.185 0.007 0.000 7.000 0.000 C4 C8 #15 C9 #16 H9 1 37 37 5 0 0.903 0.002 0.000 7.000 0.000 C4 C8 #15 C13 #20 C12 1 37 37 37 0 177.868 0.010 0.000 7.000 0.000 C5 C1 #8 N1 #5 H1 2 2 40 28 0 -173.855 0.029 0.000 3.756 -0.530 C5 C4 #11 C3 #10 C14 2 1 2 3 2 166.423 0.000 0.000 0.000 0.000 C5 C4 #11 C8 #15 C9 2 1 37 37 0 59.875 0.000 0.000 0.000 0.200 C5 C4 #11 C8 #15 C13 2 1 37 37 0 -118.619 0.200 0.000 0.000 0.200 C6 C5 #12 C4 #11 C8 4 2 1 37 2 66.396 0.000 0.000 0.000 0.000 C6 C5 #12 C4 #11 H4 4 2 1 5 2 -52.804 0.000 0.000 0.000 0.000 C7 C2 #9 N1 #5 H1 1 2 40 28 0 -6.901 0.053 0.000 3.700 0.000 C7 C2 #9 C3 #10 C14 1 2 2 3 0 2.947 0.032 0.000 12.000 0.000 C8 C4 #11 C3 #10 C14 37 1 2 3 2 -68.170 0.000 0.000 0.000 0.000 C8 C9 #16 C10 #17 C11 37 37 37 37 0 0.016 0.000 0.000 7.000 0.000 C8 C9 #16 C10 #17 H10 37 37 37 5 0 179.455 0.001 0.000 7.000 0.000 C8 C13 #20 C12 #19 C11 37 37 37 37 0 0.427 0.000 0.000 7.000 0.000 C8 C13 #20 C12 #19 H12 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000 C9 C8 #15 C4 #11 H4 37 37 1 5 0 175.260 0.003 0.000 -0.420 0.391 C9 C8 #15 C13 #20 C12 37 37 37 37 0 -0.648 0.001 0.000 7.000 0.000 C9 C10 #17 C11 #18 C12 37 37 37 37 0 -0.260 0.000 0.000 7.000 0.000 C9 C10 #17 C11 #18 H11 37 37 37 5 0 179.591 0.000 0.000 7.000 0.000 C10 C9 #16 C8 #15 C13 37 37 37 37 0 0.428 0.000 0.000 7.000 0.000 C10 C11 #18 C12 #19 C13 37 37 37 37 0 0.043 0.000 0.000 7.000 0.000 C10 C11 #18 C12 #19 H12 37 37 37 5 0 -179.921 0.000 0.000 7.000 0.000 C11 C10 #17 C9 #16 H9 37 37 37 5 0 -179.086 0.002 0.000 7.000 0.000 C12 C11 #18 C10 #17 H10 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000 C13 C8 #15 C4 #11 H4 37 37 1 5 0 -3.234 0.387 0.000 -0.420 0.391 C13 C8 #15 C9 #16 H9 37 37 37 5 0 179.516 0.000 0.000 7.000 0.000 C13 C12 #19 C11 #18 H11 37 37 37 5 0 -179.807 0.000 0.000 7.000 0.000 C14 C3 #10 C4 #11 H4 3 2 1 5 2 52.236 -0.004 0.000 0.000 -0.108 H9 C9 #16 C10 #17 H10 5 37 37 5 0 0.352 0.000 0.000 7.000 0.000 H10 C10 #17 C11 #18 H11 5 37 37 5 0 0.157 0.000 0.000 7.000 0.000 H11 C11 #18 C12 #19 H12 5 37 37 5 0 0.228 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.9043 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -2.659 38.030 88.084 -50.054 -49.853 9.163 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 O1 #2 3.793 -0.067 0.033 -0.100 25.614 3.559 0.076 N2 #6 S1 #1 4.024 -0.069 0.339 -0.408 43.141 4.379 0.118 N3 #7 N2 #6 4.334 -0.057 0.022 -0.080 -38.274 3.962 0.072 C1 #8 N2 #6 3.570 0.018 0.329 -0.311 -1.916 4.055 0.068 C2 #9 S1 #1 3.989 -0.005 0.533 -0.539 2.237 4.478 0.127 C2 #9 O1 #2 3.134 0.359 0.876 -0.517 1.703 3.916 0.061 C3 #10 S1 #1 4.589 -0.124 0.093 -0.216 8.419 4.478 0.127 C3 #10 O2 #3 3.636 -0.038 0.185 -0.223 5.800 3.955 0.064 C3 #10 N3 #7 4.051 -0.069 0.085 -0.153 -9.092 4.115 0.069 C3 #10 C1 #8 2.859 3.161 4.765 -1.604 -0.530 4.193 0.068 C4 #11 S1 #1 4.206 -0.108 0.203 -0.311 -23.345 4.393 0.117 C4 #11 O1 #2 3.401 -0.027 0.223 -0.250 -17.272 3.747 0.067 C4 #11 O2 #3 3.018 0.454 1.064 -0.610 -23.633 3.795 0.069 C4 #11 O3 #4 4.078 -0.059 0.027 -0.086 -17.563 3.795 0.069 C4 #11 N1 #5 2.793 1.996 3.232 -1.236 -22.069 3.914 0.070 C4 #11 N2 #6 3.478 0.002 0.304 -0.302 -16.516 3.914 0.070 C4 #11 N3 #7 3.063 0.773 1.540 -0.767 30.467 3.984 0.070 C5 #12 O2 #3 4.311 -0.052 0.021 -0.073 2.899 3.955 0.064 C5 #12 N3 #7 4.159 -0.069 0.060 -0.129 -5.238 4.115 0.069 C5 #12 C2 #9 2.850 3.262 4.897 -1.636 0.240 4.193 0.068 C6 #13 S1 #1 3.207 3.312 5.438 -2.127 -35.743 4.463 0.126 C6 #13 N1 #5 3.692 -0.037 0.206 -0.243 -19.649 4.032 0.068 C6 #13 N3 #7 4.146 -0.069 0.059 -0.128 35.320 4.093 0.070 C6 #13 C2 #9 4.275 -0.066 0.050 -0.116 -1.443 4.174 0.068 C6 #13 C3 #10 3.844 -0.042 0.190 -0.232 -3.896 4.174 0.068 C7 #14 S1 #1 5.021 -0.077 0.020 -0.097 -8.598 4.393 0.117 C7 #14 O1 #2 3.346 -0.006 0.272 -0.278 -7.703 3.747 0.067 C7 #14 C1 #8 3.771 -0.044 0.176 -0.221 0.450 4.075 0.067 C7 #14 C4 #11 3.928 -0.068 0.070 -0.138 3.633 3.938 0.068 C7 #14 C5 #12 4.337 -0.059 0.030 -0.088 -0.766 4.075 0.067 C8 #15 S1 #1 5.102 -0.085 0.023 -0.108 8.786 4.478 0.127 C8 #15 O1 #2 3.509 -0.010 0.238 -0.249 7.631 3.916 0.061 C8 #15 O2 #3 2.942 1.118 1.992 -0.874 6.212 3.955 0.064 C8 #15 O3 #4 3.491 0.012 0.303 -0.290 5.249 3.955 0.064 C8 #15 N1 #5 3.832 -0.058 0.139 -0.196 7.365 4.055 0.068 C8 #15 N2 #6 3.805 -0.054 0.151 -0.206 6.886 4.055 0.068 C8 #15 C1 #8 3.548 0.121 0.523 -0.402 -0.497 4.193 0.068 C8 #15 C2 #9 3.523 0.146 0.567 -0.421 0.382 4.193 0.068 C8 #15 C6 #13 3.098 1.206 2.138 -0.932 -5.586 4.174 0.068 C9 #16 S1 #1 5.067 -0.087 0.025 -0.113 9.248 4.478 0.127 C9 #16 O1 #2 3.932 -0.061 0.058 -0.119 7.131 3.916 0.061 C9 #16 O2 #3 4.278 -0.054 0.023 -0.077 5.985 3.955 0.064 C9 #16 N1 #5 3.852 -0.060 0.130 -0.190 7.660 4.055 0.068 C9 #16 N2 #6 4.461 -0.053 0.020 -0.073 6.151 4.055 0.068 C9 #16 N3 #7 3.768 -0.037 0.209 -0.246 -8.874 4.115 0.069 C9 #16 C1 #8 3.696 0.015 0.323 -0.308 -0.665 4.193 0.068 C9 #16 C2 #9 3.725 0.002 0.295 -0.293 0.504 4.193 0.068 C9 #16 C3 #10 3.123 1.158 2.072 -0.914 1.458 4.193 0.068 C9 #16 C5 #12 3.070 1.433 2.452 -1.019 0.877 4.193 0.068 C9 #16 C6 #13 3.720 -0.003 0.284 -0.287 -6.502 4.174 0.068 C10 #17 N3 #7 4.240 -0.067 0.047 -0.114 -10.532 4.115 0.069 C10 #17 C3 #10 4.426 -0.061 0.034 -0.095 1.378 4.193 0.068 C10 #17 C4 #11 3.840 -0.055 0.141 -0.196 -4.032 4.075 0.067 C10 #17 C5 #12 4.366 -0.064 0.040 -0.104 0.826 4.193 0.068 C10 #17 C6 #13 4.771 -0.044 0.012 -0.056 -5.084 4.174 0.068 C11 #18 O3 #4 4.168 -0.059 0.033 -0.091 6.141 3.955 0.064 C11 #18 N3 #7 3.724 -0.025 0.241 -0.265 -8.978 4.115 0.069 C11 #18 C4 #11 4.377 -0.057 0.026 -0.083 -4.725 4.075 0.067 C11 #18 C8 #15 2.841 3.367 5.035 -1.669 1.854 4.193 0.068 C12 #19 O2 #3 3.412 0.060 0.397 -0.337 5.611 3.955 0.064 C12 #19 O3 #4 2.816 1.884 3.039 -1.155 6.777 3.955 0.064 C12 #19 C3 #10 4.793 -0.045 0.012 -0.056 1.273 4.193 0.068 C12 #19 C4 #11 3.898 -0.061 0.117 -0.178 -3.973 4.075 0.067 C12 #19 C5 #12 4.801 -0.044 0.012 -0.056 0.752 4.193 0.068 C12 #19 C9 #16 2.785 4.095 5.988 -1.893 1.977 4.193 0.068 C13 #20 O1 #2 4.041 -0.058 0.041 -0.099 -6.153 3.916 0.061 C13 #20 N2 #6 4.181 -0.065 0.046 -0.111 -5.816 4.055 0.068 C13 #20 C1 #8 4.831 -0.043 0.011 -0.054 0.452 4.193 0.068 C13 #20 C2 #9 4.785 -0.045 0.012 -0.057 -0.349 4.193 0.068 C13 #20 C3 #10 3.612 0.067 0.425 -0.358 -1.120 4.193 0.068 C13 #20 C5 #12 3.653 0.039 0.372 -0.333 -0.655 4.193 0.068 C13 #20 C6 #13 3.817 -0.035 0.207 -0.243 5.620 4.174 0.068 C13 #20 C10 #17 2.783 4.118 6.019 -1.900 -1.754 4.193 0.068 C14 #21 O2 #3 3.270 0.087 0.464 -0.377 -25.725 3.823 0.068 C14 #21 N1 #5 3.711 -0.058 0.147 -0.205 -19.651 3.938 0.070 C14 #21 N3 #7 4.006 -0.070 0.070 -0.140 36.724 4.006 0.070 C14 #21 C1 #8 4.332 -0.060 0.032 -0.093 1.874 4.095 0.067 C14 #21 C5 #12 3.910 -0.061 0.120 -0.181 -2.277 4.095 0.067 C14 #21 C7 #14 2.976 1.032 1.895 -0.863 5.626 3.961 0.068 C14 #21 C8 #15 3.168 0.678 1.385 -0.707 -5.493 4.095 0.067 C14 #21 C9 #16 3.890 -0.059 0.128 -0.187 -6.253 4.095 0.067 C14 #21 C13 #20 3.827 -0.051 0.157 -0.208 5.634 4.095 0.067 C15 #22 O2 #3 3.191 0.145 0.571 -0.426 -3.250 3.795 0.069 C15 #22 N3 #7 4.253 -0.061 0.030 -0.091 4.270 3.984 0.070 C15 #22 C2 #9 3.430 0.137 0.545 -0.408 -0.167 4.075 0.067 C15 #22 C4 #11 3.354 0.100 0.485 -0.385 1.874 3.938 0.068 C15 #22 C5 #12 4.599 -0.046 0.014 -0.060 -0.319 4.075 0.067 C15 #22 C7 #14 3.803 -0.065 0.106 -0.170 0.727 3.938 0.068 C15 #22 C8 #15 4.181 -0.065 0.048 -0.112 -0.687 4.075 0.067 C15 #22 C13 #20 4.570 -0.048 0.015 -0.063 0.583 4.075 0.067 H1 #23 S1 #1 2.577 0.006 0.132 -0.126 -36.032 2.924 0.028 H1 #23 C3 #10 3.263 -0.029 0.053 -0.082 -3.723 3.403 0.031 H1 #23 C5 #12 3.206 -0.026 0.066 -0.092 -2.239 3.403 0.031 H1 #23 C7 #14 2.596 0.230 0.529 -0.299 5.203 3.276 0.033 H4 #24 O2 #3 2.358 1.215 1.904 -0.689 0.000 3.368 0.034 H4 #24 O3 #4 3.551 -0.031 0.017 -0.049 0.000 3.368 0.034 H4 #24 N1 #5 3.569 -0.030 0.029 -0.059 0.000 3.563 0.030 H4 #24 N2 #6 3.405 -0.027 0.053 -0.080 0.000 3.563 0.030 H4 #24 N3 #7 2.616 0.794 1.286 -0.492 0.000 3.667 0.028 H4 #24 C1 #8 3.202 0.047 0.195 -0.148 0.000 3.793 0.025 H4 #24 C2 #9 3.198 0.048 0.197 -0.149 0.000 3.793 0.025 H4 #24 C6 #13 2.659 0.798 1.270 -0.472 0.000 3.763 0.025 H4 #24 C9 #16 3.446 -0.010 0.082 -0.092 0.000 3.793 0.025 H4 #24 C13 #20 2.731 0.634 1.045 -0.411 0.000 3.793 0.025 H4 #24 C14 #21 2.744 0.390 0.727 -0.338 0.000 3.633 0.027 H4 #24 C15 #22 3.014 0.066 0.244 -0.178 0.000 3.599 0.028 H17 #25 N1 #5 2.720 0.364 0.706 -0.342 0.000 3.563 0.030 H17 #25 C1 #8 3.997 -0.022 0.013 -0.035 0.000 3.793 0.025 H17 #25 C3 #10 3.243 0.032 0.168 -0.136 0.000 3.793 0.025 H17 #25 C14 #21 3.718 -0.027 0.020 -0.047 0.000 3.633 0.027 H17 #25 H1 #23 2.576 -0.013 0.058 -0.072 0.000 2.792 0.021 H27 #26 O1 #2 2.740 0.090 0.323 -0.233 0.000 3.280 0.036 H27 #26 N1 #5 3.389 -0.026 0.056 -0.082 0.000 3.563 0.030 H27 #26 C3 #10 2.724 0.652 1.070 -0.418 0.000 3.793 0.025 H27 #26 C14 #21 2.571 0.862 1.374 -0.512 0.000 3.633 0.027 H27 #26 C15 #22 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028 H37 #27 N1 #5 2.745 0.320 0.642 -0.322 0.000 3.563 0.030 H37 #27 C3 #10 3.234 0.035 0.174 -0.139 0.000 3.793 0.025 H37 #27 C14 #21 3.732 -0.027 0.019 -0.046 0.000 3.633 0.027 H37 #27 H1 #23 2.692 -0.020 0.034 -0.054 0.000 2.792 0.021 H9 #28 S1 #1 4.384 -0.035 0.020 -0.055 -10.671 4.182 0.037 H9 #28 N1 #5 3.117 0.013 0.155 -0.142 -9.437 3.563 0.030 H9 #28 C1 #8 3.122 0.085 0.260 -0.174 0.785 3.793 0.025 H9 #28 C2 #9 3.195 0.050 0.199 -0.150 -0.586 3.793 0.025 H9 #28 C3 #10 3.005 0.172 0.395 -0.223 -2.019 3.793 0.025 H9 #28 C4 #11 2.721 0.392 0.736 -0.343 5.661 3.599 0.028 H9 #28 C5 #12 2.910 0.281 0.554 -0.274 -1.232 3.793 0.025 H9 #28 C6 #13 3.794 -0.025 0.023 -0.048 6.377 3.763 0.025 H9 #28 C11 #18 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H9 #28 C12 #19 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H9 #28 C13 #20 3.404 -0.005 0.095 -0.099 1.439 3.793 0.025 H10 #29 C8 #15 3.431 -0.009 0.086 -0.094 -1.540 3.793 0.025 H10 #29 C12 #19 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H10 #29 C13 #20 3.871 -0.024 0.019 -0.043 1.690 3.793 0.025 H10 #29 H9 #28 2.451 0.071 0.221 -0.150 2.241 2.970 0.022 H11 #30 C8 #15 3.928 -0.023 0.016 -0.039 -1.797 3.793 0.025 H11 #30 C9 #16 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H11 #30 C13 #20 3.412 -0.006 0.092 -0.098 1.435 3.793 0.025 H11 #30 H10 #29 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 H12 #31 O2 #3 3.649 -0.029 0.012 -0.041 -7.003 3.368 0.034 H12 #31 O3 #4 2.622 0.318 0.668 -0.350 -9.695 3.368 0.034 H12 #31 N3 #7 2.635 0.731 1.201 -0.469 12.619 3.667 0.028 H12 #31 C8 #15 3.444 -0.010 0.082 -0.092 -1.534 3.793 0.025 H12 #31 C9 #16 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H12 #31 C10 #17 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H12 #31 H11 #30 2.473 0.058 0.200 -0.142 2.221 2.970 0.022 H115 #32 O1 #2 2.649 0.182 0.471 -0.290 0.000 3.280 0.036 H115 #32 O2 #3 2.793 0.102 0.335 -0.233 0.000 3.368 0.034 H115 #32 N3 #7 3.962 -0.023 0.010 -0.033 0.000 3.667 0.028 H115 #32 C3 #10 3.349 0.004 0.115 -0.111 0.000 3.793 0.025 H215 #33 O1 #2 3.272 -0.036 0.037 -0.073 0.000 3.280 0.036 H215 #33 O2 #3 3.073 -0.017 0.108 -0.125 0.000 3.368 0.034 H215 #33 C2 #9 3.474 -0.013 0.074 -0.087 0.000 3.793 0.025 H215 #33 C3 #10 2.617 1.013 1.551 -0.539 0.000 3.793 0.025 H215 #33 C4 #11 3.076 0.037 0.192 -0.156 0.000 3.599 0.028 H215 #33 H4 #24 2.485 0.052 0.189 -0.138 0.000 2.970 0.022 H315 #34 O1 #2 2.801 0.049 0.250 -0.202 0.000 3.280 0.036 H315 #34 C2 #9 3.677 -0.024 0.036 -0.060 0.000 3.793 0.025 H315 #34 C3 #10 3.153 0.068 0.232 -0.163 0.000 3.793 0.025 H315 #34 C7 #14 3.626 -0.028 0.026 -0.053 0.000 3.599 0.028 H315 #34 H27 #26 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-AZIDOTETRAZOLO(5,1-A)PHTHALAZINE 981051409 New Structure Name/Conformational Index: DAKCEX RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 4 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5B N2 #2 N5B N3 #3 N5A N4 #4 NPYL N5 #5 N=C C6 #6 C=N C7 #7 CB C8 #8 CB C9 #9 C5A C10 #10 CB C11 #11 CB C12 #12 CB C13 #13 CB N14 #14 N=N N15 #15 =N= N16 #16 NAZT H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 66 N2 #2 66 N3 #3 65 N4 #4 39 N5 #5 9 C6 #6 3 C7 #7 37 C8 #8 37 C9 #9 63 C10 #10 37 C11 #11 37 C12 #12 37 C13 #13 37 N14 #14 9 N15 #15 53 N16 #16 47 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 N4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 N14 #14 0.000 N15 #15 0.000 N16 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.338 N2 #2 0.000 N3 #3 -0.418 N4 #4 0.772 N5 #5 -0.652 C6 #6 0.575 C7 #7 0.086 C8 #8 0.000 C9 #9 0.186 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150 C13 #13 -0.150 N14 #14 -0.529 N15 #15 0.688 N16 #16 -0.370 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 17.35025 Bond Stretching 3.57656 Angle Bending 9.76733 Out-of-Plane Bending 0.00000 Stretch-Bend -0.98212 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 52.72598 vdW Attraction -24.23762 Net vdW 28.48836 Electrostatic -23.49987 RMS gradient = 3.78E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 66 66 0 1.372 1.368 0.004 0.005 3.874 N1 #1 C9 #9 66 63 0 1.329 1.313 0.016 0.143 8.326 N2 #2 N3 #3 66 65 0 1.322 1.323 -0.001 0.000 7.243 N3 #3 N4 #4 65 39 0 1.335 1.339 -0.004 0.006 5.513 N4 #4 N5 #5 39 9 1 1.354 1.337 0.017 0.098 4.685 N4 #4 C9 #9 39 63 0 1.397 1.364 0.033 0.472 6.301 N5 #5 C6 #6 9 3 0 1.301 1.290 0.011 0.087 10.077 C6 #6 C7 #7 3 37 1 1.509 1.457 0.052 0.777 4.488 C6 #6 N14 #14 3 9 1 1.373 1.364 0.009 0.035 6.273 C7 #7 C8 #8 37 37 0 1.405 1.374 0.031 0.358 5.573 C7 #7 C10 #10 37 37 0 1.398 1.374 0.024 0.228 5.573 C8 #8 C9 #9 37 63 0 1.401 1.372 0.029 0.350 6.095 C8 #8 C13 #13 37 37 0 1.405 1.374 0.031 0.354 5.573 C10 #10 C11 #11 37 37 0 1.400 1.374 0.026 0.256 5.573 C10 #10 H4 #20 37 5 0 1.088 1.084 0.004 0.005 5.306 C11 #11 C12 #12 37 37 0 1.399 1.374 0.025 0.232 5.573 C11 #11 H3 #19 37 5 0 1.089 1.084 0.005 0.008 5.306 C12 #12 C13 #13 37 37 0 1.393 1.374 0.019 0.147 5.573 C12 #12 H2 #18 37 5 0 1.088 1.084 0.004 0.007 5.306 C13 #13 H1 #17 37 5 0 1.088 1.084 0.004 0.007 5.306 N14 #14 N15 #15 9 53 0 1.244 1.242 0.002 0.003 7.291 N15 #15 N16 #16 53 47 0 1.140 1.140 0.000 0.000 12.192 TOTAL BOND STRAIN ENERGY = 3.5766 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C9 66 66 63 0 107.401 106.735 0.666 0.014 1.406 N1 N2 #2 N3 66 66 65 0 111.156 111.306 -0.150 0.001 1.932 N2 N3 #3 N4 66 65 39 0 105.319 106.360 -1.041 0.038 1.589 N3 N4 #4 N5 65 39 9 1 122.481 122.487 -0.006 0.000 1.170 N3 N4 #4 C9 65 39 63 0 110.621 112.087 -1.466 0.061 1.284 N5 N4 #4 C9 9 39 63 1 126.898 127.725 -0.827 0.015 0.981 N4 N5 #5 C6 39 9 3 1 113.995 108.538 5.457 0.876 1.396 N5 C6 #6 C7 9 3 37 1 124.633 119.569 5.064 0.541 0.997 N5 C6 #6 N14 9 3 9 1 120.337 120.094 0.243 0.001 1.119 C7 C6 #6 N14 37 3 9 2 115.030 114.740 0.290 0.002 1.060 C6 C7 #7 C8 3 37 37 1 118.772 114.475 4.297 0.313 0.798 C6 C7 #7 C10 3 37 37 1 122.272 114.475 7.797 1.006 0.798 C8 C7 #7 C10 37 37 37 0 118.956 119.977 -1.021 0.015 0.669 C7 C8 #8 C9 37 37 63 0 114.988 111.243 3.745 0.143 0.478 C7 C8 #8 C13 37 37 37 0 121.411 119.977 1.434 0.030 0.669 C9 C8 #8 C13 63 37 37 0 123.601 111.243 12.358 1.462 0.478 N1 C9 #9 N4 66 63 39 0 105.502 110.865 -5.363 0.662 1.012 N1 C9 #9 C8 66 63 37 0 133.782 140.668 -6.886 0.808 0.742 N4 C9 #9 C8 39 63 37 0 120.715 132.046 -11.331 3.071 1.011 C7 C10 #10 C11 37 37 37 0 119.879 119.977 -0.098 0.000 0.669 C7 C10 #10 H4 37 37 5 0 121.176 120.571 0.605 0.004 0.563 C11 C10 #10 H4 37 37 5 0 118.946 120.571 -1.625 0.033 0.563 C10 C11 #11 C12 37 37 37 0 120.652 119.977 0.675 0.007 0.669 C10 C11 #11 H3 37 37 5 0 119.730 120.571 -0.841 0.009 0.563 C12 C11 #11 H3 37 37 5 0 119.618 120.571 -0.953 0.011 0.563 C11 C12 #12 C13 37 37 37 0 120.232 119.977 0.255 0.001 0.669 C11 C12 #12 H2 37 37 5 0 119.869 120.571 -0.702 0.006 0.563 C13 C12 #12 H2 37 37 5 0 119.899 120.571 -0.672 0.006 0.563 C8 C13 #13 C12 37 37 37 0 118.871 119.977 -1.106 0.018 0.669 C8 C13 #13 H1 37 37 5 0 120.857 120.571 0.286 0.001 0.563 C12 C13 #13 H1 37 37 5 0 120.272 120.571 -0.299 0.001 0.563 C6 N14 #14 N15 3 9 53 1 114.884 110.578 4.306 0.533 1.351 N14 N15 #15 N16 9 53 47 0 177.658 180.000 -2.342 0.078 0.649 TOTAL ANGLE STRAIN ENERGY = 9.7673 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C9 66 66 63 0 107.401 0.666 0.004 0.001 0.077 C9 N1 #1 N2 63 66 66 0 107.401 0.666 0.016 0.006 0.234 N1 N2 #2 N3 66 66 65 0 111.156 -0.150 0.004 0.000 0.101 N3 N2 #2 N1 65 66 66 0 111.156 -0.150 -0.001 0.000 0.199 N2 N3 #3 N4 66 65 39 0 105.319 -1.041 -0.001 0.000 0.258 N4 N3 #3 N2 39 65 66 0 105.319 -1.041 -0.004 0.004 0.397 N3 N4 #4 N5 65 39 9 1 122.481 -0.006 -0.004 0.000 0.300 N5 N4 #4 N3 9 39 65 1 122.481 -0.006 0.017 0.000 0.300 N3 N4 #4 C9 65 39 63 0 110.621 -1.466 -0.004 0.007 0.506 C9 N4 #4 N3 63 39 65 0 110.621 -1.466 0.033 -0.091 0.741 N5 N4 #4 C9 9 39 63 1 126.898 -0.827 0.017 -0.011 0.300 C9 N4 #4 N5 63 39 9 1 126.898 -0.827 0.033 -0.021 0.300 N4 N5 #5 C6 39 9 3 2 113.995 5.457 0.017 0.071 0.300 C6 N5 #5 N4 3 9 39 2 113.995 5.457 0.011 0.046 0.300 N5 C6 #6 C7 9 3 37 2 124.633 5.064 0.011 0.042 0.300 C7 C6 #6 N5 37 3 9 2 124.633 5.064 0.052 0.197 0.300 N5 C6 #6 N14 9 3 9 1 120.337 0.243 0.011 0.002 0.300 N14 C6 #6 N5 9 3 9 1 120.337 0.243 0.009 0.002 0.300 C7 C6 #6 N14 37 3 9 3 115.030 0.290 0.052 0.011 0.300 N14 C6 #6 C7 9 3 37 3 115.030 0.290 0.009 0.002 0.300 C6 C7 #7 C8 3 37 37 1 118.772 4.297 0.052 0.100 0.179 C8 C7 #7 C6 37 37 3 1 118.772 4.297 0.031 0.072 0.217 C6 C7 #7 C10 3 37 37 1 122.272 7.797 0.052 0.181 0.179 C10 C7 #7 C6 37 37 3 1 122.272 7.797 0.024 0.104 0.217 C8 C7 #7 C10 37 37 37 0 118.956 -1.021 0.031 0.032 -0.411 C10 C7 #7 C8 37 37 37 0 118.956 -1.021 0.024 0.026 -0.411 C7 C8 #8 C9 37 37 63 0 114.988 3.745 0.031 -0.050 -0.173 C9 C8 #8 C7 63 37 37 0 114.988 3.745 0.029 -0.059 -0.215 C7 C8 #8 C13 37 37 37 0 121.411 1.434 0.031 -0.046 -0.411 C13 C8 #8 C7 37 37 37 0 121.411 1.434 0.031 -0.045 -0.411 C9 C8 #8 C13 63 37 37 0 123.601 12.358 0.029 -0.194 -0.215 C13 C8 #8 C9 37 37 63 0 123.601 12.358 0.031 -0.164 -0.173 N1 C9 #9 N4 66 63 39 0 105.502 -5.363 0.016 -0.111 0.525 N4 C9 #9 N1 39 63 66 0 105.502 -5.363 0.033 -0.196 0.436 N1 C9 #9 C8 66 63 37 0 133.782 -6.886 0.016 -0.082 0.300 C8 C9 #9 N1 37 63 66 0 133.782 -6.886 0.029 -0.151 0.300 N4 C9 #9 C8 39 63 37 0 120.715 -11.331 0.033 -0.496 0.523 C8 C9 #9 N4 37 63 39 0 120.715 -11.331 0.029 -0.147 0.178 C7 C10 #10 C11 37 37 37 0 119.879 -0.098 0.024 0.002 -0.411 C11 C10 #10 C7 37 37 37 0 119.879 -0.098 0.026 0.003 -0.411 C7 C10 #10 H4 37 37 5 0 121.176 0.605 0.024 0.009 0.250 H4 C10 #10 C7 5 37 37 0 121.176 0.605 0.004 0.002 0.279 C11 C10 #10 H4 37 37 5 0 118.946 -1.625 0.026 -0.026 0.250 H4 C10 #10 C11 5 37 37 0 118.946 -1.625 0.004 -0.004 0.279 C10 C11 #11 C12 37 37 37 0 120.652 0.675 0.026 -0.018 -0.411 C12 C11 #11 C10 37 37 37 0 120.652 0.675 0.025 -0.017 -0.411 C10 C11 #11 H3 37 37 5 0 119.730 -0.841 0.026 -0.014 0.250 H3 C11 #11 C10 5 37 37 0 119.730 -0.841 0.005 -0.003 0.279 C12 C11 #11 H3 37 37 5 0 119.618 -0.953 0.025 -0.015 0.250 H3 C11 #11 C12 5 37 37 0 119.618 -0.953 0.005 -0.003 0.279 C11 C12 #12 C13 37 37 37 0 120.232 0.255 0.025 -0.006 -0.411 C13 C12 #12 C11 37 37 37 0 120.232 0.255 0.019 -0.005 -0.411 C11 C12 #12 H2 37 37 5 0 119.869 -0.702 0.025 -0.011 0.250 H2 C12 #12 C11 5 37 37 0 119.869 -0.702 0.004 -0.002 0.279 C13 C12 #12 H2 37 37 5 0 119.899 -0.672 0.019 -0.008 0.250 H2 C12 #12 C13 5 37 37 0 119.899 -0.672 0.004 -0.002 0.279 C8 C13 #13 C12 37 37 37 0 118.871 -1.106 0.031 0.035 -0.411 C12 C13 #13 C8 37 37 37 0 118.871 -1.106 0.019 0.022 -0.411 C8 C13 #13 H1 37 37 5 0 120.857 0.286 0.031 0.006 0.250 H1 C13 #13 C8 5 37 37 0 120.857 0.286 0.004 0.001 0.279 C12 C13 #13 H1 37 37 5 0 120.272 -0.299 0.019 -0.004 0.250 H1 C13 #13 C12 5 37 37 0 120.272 -0.299 0.004 -0.001 0.279 C6 N14 #14 N15 3 9 53 1 114.884 4.306 0.009 0.029 0.300 N15 N14 #14 C6 53 9 3 1 114.884 4.306 0.002 0.007 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9821 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N3 N4 N5 C9 #9 65 39 9 63 0.000 0.000 0.020 N3 N4 C9 N5 #5 65 39 63 9 0.000 0.000 0.020 N5 N4 C9 N3 #3 9 39 63 65 0.000 0.000 0.020 N5 C6 C7 N14 #14 9 3 37 9 0.000 0.000 0.130 N5 C6 N14 C7 #7 9 3 9 37 0.000 0.000 0.130 C7 C6 N14 N5 #5 37 3 9 9 0.000 0.000 0.130 C6 C7 C8 C10 #10 3 37 37 37 0.000 0.000 0.027 C6 C7 C10 C8 #8 3 37 37 37 0.000 0.000 0.027 C8 C7 C10 C6 #6 37 37 37 3 0.000 0.000 0.027 C7 C8 C9 C13 #13 37 37 63 37 0.000 0.000 0.035 C7 C8 C13 C9 #9 37 37 37 63 0.000 0.000 0.035 C9 C8 C13 C7 #7 63 37 37 37 0.000 0.000 0.035 N1 C9 N4 C8 #8 66 63 39 37 0.000 0.000 0.050 N1 C9 C8 N4 #4 66 63 37 39 0.000 0.000 0.050 N4 C9 C8 N1 #1 39 63 37 66 0.000 0.000 0.050 C7 C10 C11 H4 #20 37 37 37 5 0.000 0.000 0.015 C7 C10 H4 C11 #11 37 37 5 37 0.000 0.000 0.015 C11 C10 H4 C7 #7 37 37 5 37 0.000 0.000 0.015 C10 C11 C12 H3 #19 37 37 37 5 0.000 0.000 0.015 C10 C11 H3 C12 #12 37 37 5 37 0.000 0.000 0.015 C12 C11 H3 C10 #10 37 37 5 37 0.000 0.000 0.015 C11 C12 C13 H2 #18 37 37 37 5 0.000 0.000 0.015 C11 C12 H2 C13 #13 37 37 5 37 0.000 0.000 0.015 C13 C12 H2 C11 #11 37 37 5 37 0.000 0.000 0.015 C8 C13 C12 H1 #17 37 37 37 5 0.000 0.000 0.015 C8 C13 H1 C12 #12 37 37 5 37 0.000 0.000 0.015 C12 C13 H1 C8 #8 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 N4 66 66 65 39 0 0.003 0.000 0.000 7.000 0.000 N1 C9 #9 N4 #4 N3 66 63 39 65 0 0.002 0.000 0.000 4.000 0.000 N1 C9 #9 N4 #4 N5 66 63 39 9 0 179.999 0.000 0.000 4.000 0.000 N1 C9 #9 C8 #8 C7 66 63 37 37 0 -180.000 0.000 0.000 7.000 0.000 N1 C9 #9 C8 #8 C13 66 63 37 37 0 0.001 0.000 0.000 7.000 0.000 N2 N1 #1 C9 #9 N4 66 66 63 39 0 0.000 0.000 0.000 7.000 0.000 N2 N1 #1 C9 #9 C8 66 66 63 37 0 180.000 0.000 0.000 7.000 0.000 N2 N3 #3 N4 #4 N5 66 65 39 9 0 180.000 0.000 0.000 4.000 0.000 N2 N3 #3 N4 #4 C9 66 65 39 63 0 -0.003 0.000 0.000 4.000 0.000 N3 N2 #2 N1 #1 C9 65 66 66 63 0 -0.002 0.000 0.000 7.000 0.000 N3 N4 #4 N5 #5 C6 65 39 9 3 1 179.998 0.000 0.000 6.000 0.000 N3 N4 #4 C9 #9 C8 65 39 63 37 0 -179.998 0.000 0.000 4.000 0.000 N4 N5 #5 C6 #6 C7 39 9 3 37 0 0.000 0.000 0.000 16.000 0.000 N4 N5 #5 C6 #6 N14 39 9 3 9 0 -179.998 0.000 0.000 16.000 0.000 N4 C9 #9 C8 #8 C7 39 63 37 37 0 0.000 0.000 0.000 7.000 0.000 N4 C9 #9 C8 #8 C13 39 63 37 37 0 -179.999 0.000 0.000 7.000 0.000 N5 N4 #4 C9 #9 C8 9 39 63 37 0 -0.001 0.000 0.000 4.000 0.000 N5 C6 #6 C7 #7 C8 9 3 37 37 1 -0.001 0.000 0.000 2.500 0.000 N5 C6 #6 C7 #7 C10 9 3 37 37 1 180.000 0.000 0.000 2.500 0.000 N5 C6 #6 N14 #14 N15 9 3 9 53 1 -0.008 0.000 0.000 1.800 0.000 C6 N5 #5 N4 #4 C9 3 9 39 63 1 0.000 0.000 0.000 6.000 0.000 C6 C7 #7 C8 #8 C9 3 37 37 63 0 0.001 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C13 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000 C6 C7 #7 C10 #10 C11 3 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 C6 C7 #7 C10 #10 H4 3 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 C7 C6 #6 N14 #14 N15 37 3 9 53 1 179.994 0.000 0.000 1.800 0.000 C7 C8 #8 C13 #13 C12 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C7 C8 #8 C13 #13 H1 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C7 C10 #10 C11 #11 C12 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C7 C10 #10 C11 #11 H3 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 N14 37 37 3 9 1 179.998 0.000 0.000 2.500 0.000 C8 C7 #7 C10 #10 C11 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C8 C7 #7 C10 #10 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C8 C13 #13 C12 #12 C11 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C8 C13 #13 C12 #12 H2 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C9 C8 #8 C7 #7 C10 63 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 C9 C8 #8 C13 #13 C12 63 37 37 37 0 179.998 0.000 0.000 7.000 0.000 C9 C8 #8 C13 #13 H1 63 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 C10 C7 #7 C6 #6 N14 37 37 3 9 1 -0.002 0.000 0.000 2.500 0.000 C10 C7 #7 C8 #8 C13 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 C13 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 H2 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C11 C12 #12 C13 #13 H1 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C12 C11 #11 C10 #10 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C13 C12 #12 C11 #11 H3 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 H1 C13 #13 C12 #12 H2 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H2 C12 #12 C11 #11 H3 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 H3 C11 #11 C10 #10 H4 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 4.988 28.488 52.726 -24.238 -23.500 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #5 N1 #1 3.488 -0.058 0.155 -0.213 15.516 3.709 0.071 N5 #5 N2 #2 3.415 -0.044 0.201 -0.245 0.000 3.709 0.071 C6 #6 N1 #1 3.998 -0.062 0.037 -0.099 -15.941 3.823 0.067 C6 #6 N2 #2 4.317 -0.046 0.014 -0.060 0.000 3.823 0.067 C6 #6 N3 #3 3.481 0.010 0.321 -0.311 -16.944 3.938 0.070 C7 #7 N1 #1 3.671 -0.044 0.161 -0.205 -1.951 3.955 0.063 C7 #7 N2 #2 4.450 -0.044 0.014 -0.058 0.000 3.955 0.063 C7 #7 N3 #3 4.034 -0.068 0.072 -0.140 -2.930 4.055 0.068 C7 #7 N4 #4 2.709 4.322 6.295 -1.973 6.004 4.095 0.069 C8 #8 N2 #2 3.567 -0.018 0.228 -0.247 0.000 3.955 0.063 C8 #8 N3 #3 3.563 0.021 0.337 -0.315 0.000 4.055 0.068 C8 #8 N5 #5 2.929 1.467 2.489 -1.021 0.000 4.015 0.066 C9 #9 C6 #6 2.723 3.995 5.849 -1.854 9.627 4.095 0.067 C10 #10 N4 #4 4.107 -0.069 0.066 -0.135 -9.246 4.095 0.069 C10 #10 N5 #5 3.748 -0.050 0.158 -0.208 6.414 4.015 0.066 C10 #10 C9 #9 3.656 0.037 0.368 -0.331 -1.880 4.193 0.068 C11 #11 C6 #6 3.823 -0.051 0.159 -0.210 -5.544 4.095 0.067 C11 #11 C8 #8 2.776 4.226 6.159 -1.933 0.000 4.193 0.068 C11 #11 C9 #9 4.174 -0.068 0.072 -0.140 -2.199 4.193 0.068 C12 #12 N1 #1 4.488 -0.043 0.012 -0.055 3.711 3.955 0.063 C12 #12 C6 #6 4.318 -0.061 0.034 -0.095 -6.555 4.095 0.067 C12 #12 C7 #7 2.810 3.760 5.551 -1.791 -1.126 4.193 0.068 C12 #12 C9 #9 3.720 0.004 0.300 -0.296 -1.848 4.193 0.068 C13 #13 N1 #1 3.105 0.510 1.115 -0.605 4.003 3.955 0.063 C13 #13 N2 #2 4.404 -0.047 0.016 -0.062 0.000 3.955 0.063 C13 #13 N4 #4 3.740 -0.035 0.214 -0.249 -7.606 4.095 0.069 C13 #13 N5 #5 4.333 -0.056 0.025 -0.080 7.409 4.015 0.066 C13 #13 C6 #6 3.815 -0.049 0.163 -0.213 -5.556 4.095 0.067 C13 #13 C10 #10 2.814 3.704 5.477 -1.773 1.957 4.193 0.068 N14 #14 N4 #4 3.514 -0.022 0.256 -0.278 -28.522 3.892 0.071 N14 #14 C8 #8 3.712 -0.043 0.178 -0.222 0.000 4.015 0.066 N14 #14 C9 #9 4.093 -0.065 0.052 -0.117 -7.907 4.015 0.066 N14 #14 C10 #10 2.837 2.120 3.372 -1.252 6.844 4.015 0.066 N14 #14 C11 #11 4.237 -0.060 0.033 -0.093 6.146 4.015 0.066 N15 #15 N4 #4 3.903 -0.072 0.081 -0.153 44.592 3.938 0.072 N15 #15 N5 #5 2.554 4.306 6.303 -1.997 -42.904 3.841 0.072 N15 #15 C7 #7 3.557 0.025 0.343 -0.319 4.094 4.055 0.068 N15 #15 C10 #10 4.081 -0.068 0.063 -0.130 -8.295 4.055 0.068 N16 #16 N4 #4 4.573 -0.044 0.010 -0.054 -20.505 3.938 0.072 N16 #16 N5 #5 3.240 0.140 0.575 -0.435 24.350 3.841 0.072 N16 #16 C6 #6 3.231 0.259 0.763 -0.504 -16.144 3.938 0.070 N16 #16 C7 #7 4.654 -0.044 0.011 -0.055 -2.252 4.055 0.068 H1 #17 N1 #1 2.886 0.040 0.223 -0.183 -5.735 3.368 0.034 H1 #17 C7 #7 3.437 -0.009 0.084 -0.093 0.924 3.793 0.025 H1 #17 C9 #9 2.748 0.589 0.984 -0.395 2.490 3.793 0.025 H1 #17 C10 #10 3.902 -0.024 0.017 -0.041 -1.891 3.793 0.025 H1 #17 C11 #11 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025 H2 #18 C7 #7 3.898 -0.024 0.017 -0.041 1.088 3.793 0.025 H2 #18 C8 #8 3.400 -0.004 0.096 -0.100 0.000 3.793 0.025 H2 #18 C10 #10 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H2 #18 H1 #17 2.485 0.052 0.190 -0.138 2.211 2.970 0.022 H3 #19 C7 #7 3.407 -0.005 0.094 -0.099 0.932 3.793 0.025 H3 #19 C8 #8 3.865 -0.024 0.019 -0.043 0.000 3.793 0.025 H3 #19 C13 #13 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #19 H2 #18 2.479 0.055 0.195 -0.140 2.216 2.970 0.022 H4 #20 C6 #6 2.788 0.312 0.617 -0.305 7.565 3.633 0.027 H4 #20 C8 #8 3.412 -0.006 0.092 -0.098 0.000 3.793 0.025 H4 #20 C12 #12 3.407 -0.005 0.093 -0.099 -1.621 3.793 0.025 H4 #20 C13 #13 3.901 -0.024 0.017 -0.041 -1.891 3.793 0.025 H4 #20 N14 #14 2.521 0.772 1.282 -0.510 -10.249 3.489 0.031 H4 #20 N15 #15 3.709 -0.028 0.018 -0.046 9.116 3.563 0.030 H4 #20 H3 #19 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(1,2,3-BENZOTHIADIAZOL-5-YL)-7-CHLORO-4-OXO-1,2,3,4-TETRA 981051409 New Structure Name/Conformational Index: DAKDOI RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 19 PI PAIR ON SP2-N 18 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 25 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=ON C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CR C9 #9 CR C10 #10 COO C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 C5A C15 #15 C5B C16 #16 CB CL1 #17 CL N1 #18 NC=O N2 #19 NC=C N3 #20 N5B N4 #21 N5A O1 #22 O=CN O2 #23 O=CO O3 #24 OC=O S1 #25 STHI H3 #26 HC H4 #27 HC H6 #28 HC H8 #29 HC H91 #30 HC H92 #31 HC H12 #32 HC H13 #33 HC H16 #34 HC H10 #35 HNCO H30 #36 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 1 C9 #9 1 C10 #10 3 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 63 C15 #15 64 C16 #16 37 CL1 #17 12 N1 #18 10 N2 #19 40 N3 #20 66 N4 #21 65 O1 #22 7 O2 #23 7 O3 #24 6 S1 #25 44 H3 #26 5 H4 #27 5 H6 #28 5 H8 #29 5 H91 #30 5 H92 #31 5 H12 #32 5 H13 #33 5 H16 #34 5 H10 #35 28 H30 #36 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 CL1 #17 0.000 N1 #18 0.000 N2 #19 0.000 N3 #20 0.000 N4 #21 0.000 O1 #22 0.000 O2 #23 0.000 O3 #24 0.000 S1 #25 0.000 H3 #26 0.000 H4 #27 0.000 H6 #28 0.000 H8 #29 0.000 H91 #30 0.000 H92 #31 0.000 H12 #32 0.000 H13 #33 0.000 H16 #34 0.000 H10 #35 0.000 H30 #36 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.544 C2 #2 0.086 C3 #3 -0.150 C4 #4 -0.150 C5 #5 0.177 C6 #6 -0.150 C7 #7 -0.143 C8 #8 0.513 C9 #9 0.061 C10 #10 0.659 C11 #11 0.100 C12 #12 -0.150 C13 #13 -0.150 C14 #14 0.040 C15 #15 0.227 C16 #16 -0.150 CL1 #17 -0.177 N1 #18 -0.410 N2 #19 -0.489 N3 #20 -0.227 N4 #21 -0.221 O1 #22 -0.570 O2 #23 -0.570 O3 #24 -0.650 S1 #25 0.181 H3 #26 0.150 H4 #27 0.150 H6 #28 0.150 H8 #29 0.000 H91 #30 0.000 H92 #31 0.000 H12 #32 0.150 H13 #33 0.150 H16 #34 0.150 H10 #35 0.370 H30 #36 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 52.07026 Bond Stretching 5.50943 Angle Bending 13.17053 Out-of-Plane Bending -0.42455 Stretch-Bend 0.61416 Bond Torsion Rotatable Bonds 6.10556 Ring Bonds 3.66586 Total Torsion 9.77143 Nonbonded vdW Repulsion 95.60074 vdW Attraction -50.67128 Net vdW 44.92946 Electrostatic -21.50020 RMS gradient = 3.39E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 3 37 1 1.486 1.457 0.029 0.249 4.488 C1 #1 N1 #18 3 10 0 1.379 1.369 0.010 0.044 5.829 C1 #1 O1 #22 3 7 0 1.225 1.222 0.003 0.009 12.950 C2 #2 C3 #3 37 37 0 1.400 1.374 0.026 0.261 5.573 C2 #2 C7 #7 37 37 0 1.405 1.374 0.031 0.370 5.573 C3 #3 C4 #4 37 37 0 1.396 1.374 0.022 0.188 5.573 C3 #3 H3 #26 37 5 0 1.089 1.084 0.005 0.008 5.306 C4 #4 C5 #5 37 37 0 1.394 1.374 0.020 0.153 5.573 C4 #4 H4 #27 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #5 C6 #6 37 37 0 1.396 1.374 0.022 0.188 5.573 C5 #5 CL1 #17 37 12 0 1.720 1.721 -0.001 0.000 3.378 C6 #6 C7 #7 37 37 0 1.405 1.374 0.031 0.352 5.573 C6 #6 H6 #28 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #7 C8 #8 37 1 0 1.520 1.486 0.034 0.379 4.957 C8 #8 C9 #9 1 1 0 1.531 1.508 0.023 0.151 4.258 C8 #8 N2 #19 1 40 0 1.485 1.446 0.039 0.501 4.922 C8 #8 H8 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #9 C10 #10 1 3 0 1.496 1.492 0.004 0.006 4.190 C9 #9 H91 #30 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #9 H92 #31 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #10 O2 #23 3 7 0 1.219 1.222 -0.003 0.007 12.950 C10 #10 O3 #24 3 6 0 1.347 1.355 -0.008 0.025 5.801 C11 #11 C12 #12 37 37 0 1.406 1.374 0.032 0.381 5.573 C11 #11 C16 #16 37 37 0 1.409 1.374 0.035 0.470 5.573 C11 #11 N2 #19 37 40 0 1.417 1.398 0.019 0.159 6.168 C12 #12 C13 #13 37 37 0 1.403 1.374 0.029 0.320 5.573 C12 #12 H12 #32 37 5 0 1.089 1.084 0.005 0.008 5.306 C13 #13 C14 #14 37 63 0 1.397 1.372 0.025 0.256 6.095 C13 #13 H13 #33 37 5 0 1.085 1.084 0.001 0.001 5.306 C14 #14 C15 #15 63 64 0 1.395 1.377 0.018 0.157 7.118 C14 #14 S1 #25 63 44 0 1.722 1.717 0.005 0.006 3.589 C15 #15 C16 #16 64 37 0 1.413 1.379 0.034 0.476 6.161 C15 #15 N3 #20 64 66 0 1.391 1.369 0.022 0.147 4.456 C16 #16 H16 #34 37 5 0 1.085 1.084 0.001 0.000 5.306 N1 #18 N2 #19 10 40 0 1.407 1.382 0.025 0.164 3.841 N1 #18 H10 #35 10 28 0 1.016 1.015 0.001 0.000 6.663 N3 #20 N4 #21 66 65 0 1.322 1.323 -0.001 0.001 7.243 N4 #21 S1 #25 65 44 0 1.671 1.684 -0.013 0.045 3.374 O3 #24 H30 #36 6 24 0 0.983 0.981 0.002 0.002 7.403 TOTAL BOND STRAIN ENERGY = 5.5094 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 37 3 10 1 116.502 112.495 4.007 0.377 1.101 C2 C1 #1 O1 37 3 7 1 121.418 119.968 1.450 0.034 0.734 N1 C1 #1 O1 10 3 7 0 122.077 127.152 -5.075 0.530 0.907 C1 C2 #2 C3 3 37 37 1 119.575 114.475 5.100 0.439 0.798 C1 C2 #2 C7 3 37 37 1 119.922 114.475 5.447 0.499 0.798 C3 C2 #2 C7 37 37 37 0 120.501 119.977 0.524 0.004 0.669 C2 C3 #3 C4 37 37 37 0 119.944 119.977 -0.033 0.000 0.669 C2 C3 #3 H3 37 37 5 0 120.251 120.571 -0.320 0.001 0.563 C4 C3 #3 H3 37 37 5 0 119.805 120.571 -0.766 0.007 0.563 C3 C4 #4 C5 37 37 37 0 119.764 119.977 -0.213 0.001 0.669 C3 C4 #4 H4 37 37 5 0 119.673 120.571 -0.898 0.010 0.563 C5 C4 #4 H4 37 37 5 0 120.563 120.571 -0.008 0.000 0.563 C4 C5 #5 C6 37 37 37 0 120.645 119.977 0.668 0.007 0.669 C4 C5 #5 CL1 37 37 12 0 119.773 118.495 1.278 0.034 0.950 C6 C5 #5 CL1 37 37 12 0 119.581 118.495 1.086 0.024 0.950 C5 C6 #6 C7 37 37 37 0 120.067 119.977 0.090 0.000 0.669 C5 C6 #6 H6 37 37 5 0 119.559 120.571 -1.012 0.013 0.563 C7 C6 #6 H6 37 37 5 0 120.374 120.571 -0.197 0.000 0.563 C2 C7 #7 C6 37 37 37 0 119.077 119.977 -0.900 0.012 0.669 C2 C7 #7 C8 37 37 1 0 119.993 120.419 -0.426 0.003 0.803 C6 C7 #7 C8 37 37 1 0 120.915 120.419 0.496 0.004 0.803 C7 C8 #8 C9 37 1 1 0 110.258 108.617 1.641 0.044 0.756 C7 C8 #8 N2 37 1 40 0 109.095 109.188 -0.093 0.000 1.129 C7 C8 #8 H8 37 1 5 0 107.278 109.491 -2.213 0.068 0.627 C9 C8 #8 N2 1 1 40 0 110.292 108.678 1.614 0.064 1.130 C9 C8 #8 H8 1 1 5 0 109.028 110.549 -1.521 0.033 0.636 N2 C8 #8 H8 40 1 5 0 110.843 109.870 0.973 0.015 0.719 C8 C9 #9 C10 1 1 3 0 111.165 107.517 3.648 0.221 0.777 C8 C9 #9 H91 1 1 5 0 111.544 110.549 0.995 0.014 0.636 C8 C9 #9 H92 1 1 5 0 111.591 110.549 1.042 0.015 0.636 C10 C9 #9 H91 3 1 5 0 107.623 108.385 -0.762 0.008 0.650 C10 C9 #9 H92 3 1 5 0 108.050 108.385 -0.335 0.002 0.650 H91 C9 #9 H92 5 1 5 0 106.646 108.836 -2.190 0.055 0.516 C9 C10 #10 O2 1 3 7 0 126.275 124.410 1.865 0.071 0.938 C9 C10 #10 O3 1 3 6 0 113.416 109.716 3.700 0.305 1.043 O2 C10 #10 O3 7 3 6 0 120.178 124.425 -4.247 0.470 1.155 C12 C11 #11 C16 37 37 37 0 117.367 119.977 -2.610 0.102 0.669 C12 C11 #11 N2 37 37 40 0 120.070 121.633 -1.563 0.057 1.045 C16 C11 #11 N2 37 37 40 0 122.506 121.633 0.873 0.017 1.045 C11 C12 #12 C13 37 37 37 0 122.856 119.977 2.879 0.119 0.669 C11 C12 #12 H12 37 37 5 0 120.101 120.571 -0.470 0.003 0.563 C13 C12 #12 H12 37 37 5 0 117.017 120.571 -3.554 0.160 0.563 C12 C13 #13 C14 37 37 63 0 117.590 111.243 6.347 0.403 0.478 C12 C13 #13 H13 37 37 5 0 120.992 120.571 0.421 0.002 0.563 C14 C13 #13 H13 63 37 5 0 121.413 121.238 0.175 0.000 0.702 C13 C14 #14 C15 37 63 64 0 122.244 122.881 -0.637 0.006 0.679 C13 C14 #14 S1 37 63 44 0 131.183 133.930 -2.747 0.129 0.764 C15 C14 #14 S1 64 63 44 0 106.572 108.480 -1.908 0.069 0.853 C14 C15 #15 C16 63 64 37 0 118.561 117.966 0.595 0.007 0.906 C14 C15 #15 N3 63 64 66 0 114.900 111.621 3.279 0.239 1.038 C16 C15 #15 N3 37 64 66 0 126.539 130.337 -3.798 0.274 0.845 C11 C16 #16 C15 37 37 64 0 121.354 112.567 8.787 0.672 0.423 C11 C16 #16 H16 37 37 5 0 121.728 120.571 1.157 0.016 0.563 C15 C16 #16 H16 64 37 5 0 116.907 121.446 -4.539 0.244 0.523 C1 N1 #18 N2 3 10 40 0 121.487 113.680 7.807 1.536 1.216 C1 N1 #18 H10 3 10 28 0 119.505 120.277 -0.772 0.008 0.575 N2 N1 #18 H10 40 10 28 0 117.455 113.000 4.455 0.318 0.754 C8 N2 #19 C11 1 40 37 0 118.123 107.349 10.774 1.965 0.835 C8 N2 #19 N1 1 40 10 0 114.896 111.320 3.576 0.337 1.232 C11 N2 #19 N1 37 40 10 0 115.391 108.686 6.705 1.236 1.316 C15 N3 #20 N4 64 66 65 0 111.980 107.658 4.322 0.679 1.709 N3 N4 #21 S1 66 65 44 0 112.953 110.552 2.401 0.170 1.366 C10 O3 #24 H30 3 6 24 0 103.339 111.948 -8.609 1.004 0.583 C14 S1 #25 N4 63 44 65 0 93.596 94.137 -0.541 0.015 2.261 TOTAL ANGLE STRAIN ENERGY = 13.1705 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 37 3 10 2 116.502 4.007 0.029 0.086 0.300 N1 C1 #1 C2 10 3 37 2 116.502 4.007 0.010 0.031 0.300 C2 C1 #1 O1 37 3 7 2 121.418 1.450 0.029 0.001 0.007 O1 C1 #1 C2 7 3 37 2 121.418 1.450 0.003 0.008 0.707 N1 C1 #1 O1 10 3 7 0 122.077 -5.075 0.010 -0.047 0.353 O1 C1 #1 N1 7 3 10 0 122.077 -5.075 0.003 -0.031 0.771 C1 C2 #2 C3 3 37 37 1 119.575 5.100 0.029 0.066 0.179 C3 C2 #2 C1 37 37 3 1 119.575 5.100 0.026 0.073 0.217 C1 C2 #2 C7 3 37 37 1 119.922 5.447 0.029 0.070 0.179 C7 C2 #2 C1 37 37 3 1 119.922 5.447 0.031 0.093 0.217 C3 C2 #2 C7 37 37 37 0 120.501 0.524 0.026 -0.014 -0.411 C7 C2 #2 C3 37 37 37 0 120.501 0.524 0.031 -0.017 -0.411 C2 C3 #3 C4 37 37 37 0 119.944 -0.033 0.026 0.001 -0.411 C4 C3 #3 C2 37 37 37 0 119.944 -0.033 0.022 0.001 -0.411 C2 C3 #3 H3 37 37 5 0 120.251 -0.320 0.026 -0.005 0.250 H3 C3 #3 C2 5 37 37 0 120.251 -0.320 0.005 -0.001 0.279 C4 C3 #3 H3 37 37 5 0 119.805 -0.766 0.022 -0.011 0.250 H3 C3 #3 C4 5 37 37 0 119.805 -0.766 0.005 -0.002 0.279 C3 C4 #4 C5 37 37 37 0 119.764 -0.213 0.022 0.005 -0.411 C5 C4 #4 C3 37 37 37 0 119.764 -0.213 0.020 0.004 -0.411 C3 C4 #4 H4 37 37 5 0 119.673 -0.898 0.022 -0.012 0.250 H4 C4 #4 C3 5 37 37 0 119.673 -0.898 0.003 -0.002 0.279 C5 C4 #4 H4 37 37 5 0 120.563 -0.008 0.020 0.000 0.250 H4 C4 #4 C5 5 37 37 0 120.563 -0.008 0.003 0.000 0.279 C4 C5 #5 C6 37 37 37 0 120.645 0.668 0.020 -0.014 -0.411 C6 C5 #5 C4 37 37 37 0 120.645 0.668 0.022 -0.015 -0.411 C4 C5 #5 CL1 37 37 12 0 119.773 1.278 0.020 0.019 0.300 CL1 C5 #5 C4 12 37 37 0 119.773 1.278 -0.001 -0.001 0.500 C6 C5 #5 CL1 37 37 12 0 119.581 1.086 0.022 0.018 0.300 CL1 C5 #5 C6 12 37 37 0 119.581 1.086 -0.001 -0.001 0.500 C5 C6 #6 C7 37 37 37 0 120.067 0.090 0.022 -0.002 -0.411 C7 C6 #6 C5 37 37 37 0 120.067 0.090 0.031 -0.003 -0.411 C5 C6 #6 H6 37 37 5 0 119.559 -1.012 0.022 -0.014 0.250 H6 C6 #6 C5 5 37 37 0 119.559 -1.012 0.004 -0.003 0.279 C7 C6 #6 H6 37 37 5 0 120.374 -0.197 0.031 -0.004 0.250 H6 C6 #6 C7 5 37 37 0 120.374 -0.197 0.004 -0.001 0.279 C2 C7 #7 C6 37 37 37 0 119.077 -0.900 0.031 0.029 -0.411 C6 C7 #7 C2 37 37 37 0 119.077 -0.900 0.031 0.028 -0.411 C2 C7 #7 C8 37 37 1 0 119.993 -0.426 0.031 -0.010 0.311 C8 C7 #7 C2 1 37 37 0 119.993 -0.426 0.034 -0.017 0.485 C6 C7 #7 C8 37 37 1 0 120.915 0.496 0.031 0.012 0.311 C8 C7 #7 C6 1 37 37 0 120.915 0.496 0.034 0.020 0.485 C7 C8 #8 C9 37 1 1 0 110.258 1.641 0.034 0.036 0.260 C9 C8 #8 C7 1 1 37 0 110.258 1.641 0.023 0.014 0.152 C7 C8 #8 N2 37 1 40 0 109.095 -0.093 0.034 -0.002 0.300 N2 C8 #8 C7 40 1 37 0 109.095 -0.093 0.039 -0.003 0.300 C7 C8 #8 H8 37 1 5 0 107.278 -2.213 0.034 -0.054 0.287 H8 C8 #8 C7 5 1 37 0 107.278 -2.213 0.003 -0.001 0.074 C9 C8 #8 N2 1 1 40 0 110.292 1.614 0.023 0.028 0.300 N2 C8 #8 C9 40 1 1 0 110.292 1.614 0.039 0.048 0.300 C9 C8 #8 H8 1 1 5 0 109.028 -1.521 0.023 -0.020 0.227 H8 C8 #8 C9 5 1 1 0 109.028 -1.521 0.003 -0.001 0.070 N2 C8 #8 H8 40 1 5 0 110.843 0.973 0.039 0.032 0.335 H8 C8 #8 N2 5 1 40 0 110.843 0.973 0.003 0.000 0.023 C8 C9 #9 C10 1 1 3 0 111.165 3.648 0.023 0.044 0.211 C10 C9 #9 C8 3 1 1 0 111.165 3.648 0.004 0.004 0.092 C8 C9 #9 H91 1 1 5 0 111.544 0.995 0.023 0.013 0.227 H91 C9 #9 C8 5 1 1 0 111.544 0.995 0.004 0.001 0.070 C8 C9 #9 H92 1 1 5 0 111.591 1.042 0.023 0.014 0.227 H92 C9 #9 C8 5 1 1 0 111.591 1.042 0.004 0.001 0.070 C10 C9 #9 H91 3 1 5 0 107.623 -0.762 0.004 -0.001 0.157 H91 C9 #9 C10 5 1 3 0 107.623 -0.762 0.004 -0.001 0.115 C10 C9 #9 H92 3 1 5 0 108.050 -0.335 0.004 -0.001 0.157 H92 C9 #9 C10 5 1 3 0 108.050 -0.335 0.004 0.000 0.115 H91 C9 #9 H92 5 1 5 0 106.646 -2.190 0.004 -0.002 0.115 H92 C9 #9 H91 5 1 5 0 106.646 -2.190 0.004 -0.002 0.115 C9 C10 #10 O2 1 3 7 0 126.275 1.865 0.004 0.003 0.154 O2 C10 #10 C9 7 3 1 0 126.275 1.865 -0.003 -0.011 0.856 C9 C10 #10 O3 1 3 6 0 113.416 3.700 0.004 0.014 0.338 O3 C10 #10 C9 6 3 1 0 113.416 3.700 -0.008 -0.052 0.732 O2 C10 #10 O3 7 3 6 0 120.178 -4.247 -0.003 0.017 0.578 O3 C10 #10 O2 6 3 7 0 120.178 -4.247 -0.008 0.041 0.494 C12 C11 #11 C16 37 37 37 0 117.367 -2.610 0.032 0.086 -0.411 C16 C11 #11 C12 37 37 37 0 117.367 -2.610 0.035 0.096 -0.411 C12 C11 #11 N2 37 37 40 0 120.070 -1.563 0.032 -0.054 0.429 N2 C11 #11 C12 40 37 37 0 120.070 -1.563 0.019 -0.068 0.901 C16 C11 #11 N2 37 37 40 0 122.506 0.873 0.035 0.033 0.429 N2 C11 #11 C16 40 37 37 0 122.506 0.873 0.019 0.038 0.901 C11 C12 #12 C13 37 37 37 0 122.856 2.879 0.032 -0.095 -0.411 C13 C12 #12 C11 37 37 37 0 122.856 2.879 0.029 -0.086 -0.411 C11 C12 #12 H12 37 37 5 0 120.101 -0.470 0.032 -0.009 0.250 H12 C12 #12 C11 5 37 37 0 120.101 -0.470 0.005 -0.002 0.279 C13 C12 #12 H12 37 37 5 0 117.017 -3.554 0.029 -0.065 0.250 H12 C12 #12 C13 5 37 37 0 117.017 -3.554 0.005 -0.012 0.279 C12 C13 #13 C14 37 37 63 0 117.590 6.347 0.029 -0.080 -0.173 C14 C13 #13 C12 63 37 37 0 117.590 6.347 0.025 -0.085 -0.215 C12 C13 #13 H13 37 37 5 0 120.992 0.421 0.029 0.008 0.250 H13 C13 #13 C12 5 37 37 0 120.992 0.421 0.001 0.000 0.279 C14 C13 #13 H13 63 37 5 0 121.413 0.175 0.025 0.005 0.434 H13 C13 #13 C14 5 37 63 0 121.413 0.175 0.001 0.000 0.216 C13 C14 #14 C15 37 63 64 0 122.244 -0.637 0.025 0.002 -0.045 C15 C14 #14 C13 64 63 37 0 122.244 -0.637 0.018 -0.014 0.497 C13 C14 #14 S1 37 63 44 0 131.183 -2.747 0.025 -0.051 0.300 S1 C14 #14 C13 44 63 37 0 131.183 -2.747 0.005 -0.017 0.500 C15 C14 #14 S1 64 63 44 0 106.572 -1.908 0.018 -0.036 0.426 S1 C14 #14 C15 44 63 64 0 106.572 -1.908 0.005 -0.014 0.581 C14 C15 #15 C16 63 64 37 0 118.561 0.595 0.018 0.008 0.299 C16 C15 #15 C14 37 64 63 0 118.561 0.595 0.034 0.003 0.059 C14 C15 #15 N3 63 64 66 0 114.900 3.279 0.018 0.025 0.171 N3 C15 #15 C14 66 64 63 0 114.900 3.279 0.022 0.014 0.078 C16 C15 #15 N3 37 64 66 0 126.539 -3.798 0.034 -0.097 0.300 N3 C15 #15 C16 66 64 37 0 126.539 -3.798 0.022 -0.063 0.300 C11 C16 #16 C15 37 37 64 0 121.354 8.787 0.035 -0.179 -0.229 C15 C16 #16 C11 64 37 37 0 121.354 8.787 0.034 -0.171 -0.229 C11 C16 #16 H16 37 37 5 0 121.728 1.157 0.035 0.026 0.250 H16 C16 #16 C11 5 37 37 0 121.728 1.157 0.001 0.001 0.279 C15 C16 #16 H16 64 37 5 0 116.907 -4.539 0.034 -0.141 0.364 H16 C16 #16 C15 5 37 64 0 116.907 -4.539 0.001 -0.002 0.167 C1 N1 #18 N2 3 10 40 0 121.487 7.807 0.010 0.061 0.300 N2 N1 #18 C1 40 10 3 0 121.487 7.807 0.025 0.147 0.300 C1 N1 #18 H10 3 10 28 0 119.505 -0.772 0.010 -0.003 0.137 H10 N1 #18 C1 28 10 3 0 119.505 -0.772 0.001 0.000 0.066 N2 N1 #18 H10 40 10 28 0 117.455 4.455 0.025 0.084 0.300 H10 N1 #18 N2 28 10 40 0 117.455 4.455 0.001 0.001 0.100 C8 N2 #19 C11 1 40 37 0 118.123 10.774 0.039 0.162 0.153 C11 N2 #19 C8 37 40 1 0 118.123 10.774 0.019 0.308 0.590 C8 N2 #19 N1 1 40 10 0 114.896 3.576 0.039 0.105 0.300 N1 N2 #19 C8 10 40 1 0 114.896 3.576 0.025 0.067 0.300 C11 N2 #19 N1 37 40 10 0 115.391 6.705 0.019 0.097 0.300 N1 N2 #19 C11 10 40 37 0 115.391 6.705 0.025 0.126 0.300 C15 N3 #20 N4 64 66 65 0 111.980 4.322 0.022 -0.035 -0.149 N4 N3 #20 C15 65 66 64 0 111.980 4.322 -0.001 -0.005 0.383 N3 N4 #21 S1 66 65 44 0 112.953 2.401 -0.001 -0.002 0.300 S1 N4 #21 N3 44 65 66 0 112.953 2.401 -0.013 -0.041 0.500 C10 O3 #24 H30 3 6 24 0 103.339 -8.609 -0.008 0.036 0.215 H30 O3 #24 C10 24 6 3 0 103.339 -8.609 0.002 -0.002 0.064 C14 S1 #25 N4 63 44 65 0 93.596 -0.541 0.005 -0.006 0.857 N4 S1 #25 C14 65 44 63 0 93.596 -0.541 -0.013 0.018 0.978 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6142 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N1 O1 #22 37 3 10 7 0.474 0.001 0.116 C2 C1 O1 N1 #18 37 3 7 10 -0.497 0.001 0.116 N1 C1 O1 C2 #2 10 3 7 37 0.500 0.001 0.116 C1 C2 C3 C7 #7 3 37 37 37 0.461 0.000 0.027 C1 C2 C7 C3 #3 3 37 37 37 -0.463 0.000 0.027 C3 C2 C7 C1 #1 37 37 37 3 0.466 0.000 0.027 C2 C3 C4 H3 #26 37 37 37 5 0.130 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 -0.130 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 0.130 0.000 0.015 C3 C4 C5 H4 #27 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 CL1 #17 37 37 37 12 -0.229 0.000 0.035 C4 C5 CL1 C6 #6 37 37 12 37 0.227 0.000 0.035 C6 C5 CL1 C4 #4 37 37 12 37 -0.226 0.000 0.035 C5 C6 C7 H6 #28 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015 C2 C7 C6 C8 #8 37 37 37 1 1.234 0.001 0.040 C2 C7 C8 C6 #6 37 37 1 37 -1.245 0.001 0.040 C6 C7 C8 C2 #2 37 37 1 37 1.257 0.001 0.040 C9 C10 O2 O3 #24 1 3 7 6 -3.855 0.046 0.141 C9 C10 O3 O2 #23 1 3 6 7 3.386 0.035 0.141 O2 C10 O3 C9 #9 7 3 6 1 -3.595 0.040 0.141 C12 C11 C16 N2 #19 37 37 37 40 2.322 0.005 0.046 C12 C11 N2 C16 #16 37 37 40 37 -2.382 0.006 0.046 C16 C11 N2 C12 #12 37 37 40 37 2.445 0.006 0.046 C11 C12 C13 H12 #32 37 37 37 5 -1.617 0.001 0.015 C11 C12 H12 C13 #13 37 37 5 37 1.570 0.001 0.015 C13 C12 H12 C11 #11 37 37 5 37 -1.524 0.001 0.015 C12 C13 C14 H13 #33 37 37 63 5 -0.647 0.000 0.008 C12 C13 H13 C14 #14 37 37 5 63 0.668 0.000 0.008 C14 C13 H13 C12 #12 63 37 5 37 -0.671 0.000 0.008 C13 C14 C15 S1 #25 37 63 64 44 -0.299 0.000 0.050 C13 C14 S1 C15 #15 37 63 44 64 0.336 0.000 0.050 C15 C14 S1 C13 #13 64 63 44 37 -0.264 0.000 0.050 C14 C15 C16 N3 #20 63 64 37 66 0.000 0.000 0.040 C14 C15 N3 C16 #16 63 64 66 37 0.000 0.000 0.040 C16 C15 N3 C14 #14 37 64 66 63 0.000 0.000 0.040 C11 C16 C15 H16 #34 37 37 64 5 -1.095 0.000 0.012 C11 C16 H16 C15 #15 37 37 5 64 1.100 0.000 0.012 C15 C16 H16 C11 #11 64 37 5 37 -1.049 0.000 0.012 C1 N1 N2 H10 #35 3 10 40 28 -12.647 -0.070 -0.020 C1 N1 H10 N2 #19 3 10 28 40 12.388 -0.067 -0.020 N2 N1 H10 C1 #1 40 10 28 3 -12.146 -0.065 -0.020 C8 N2 C11 N1 #18 1 40 37 10 -34.263 -0.129 -0.005 C8 N2 N1 C11 #11 1 40 10 37 33.189 -0.121 -0.005 C11 N2 N1 C8 #8 37 40 10 1 -33.341 -0.122 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4245 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 3 37 37 37 0 -179.853 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 3 37 37 5 0 0.297 0.000 0.000 7.000 0.000 C1 C2 #2 C7 #7 C6 3 37 37 37 0 179.679 0.000 0.000 7.000 0.000 C1 C2 #2 C7 #7 C8 3 37 37 1 0 1.103 0.003 0.000 7.000 0.000 C1 N1 #18 N2 #19 C8 3 10 40 1 0 -42.704 0.000 0.000 0.000 0.000 C1 N1 #18 N2 #19 C11 3 10 40 37 0 100.000 0.000 0.000 0.000 0.000 C2 C1 #1 N1 #18 N2 37 3 10 40 2 11.692 0.246 0.000 6.000 0.000 C2 C1 #1 N1 #18 H10 37 3 10 28 2 177.121 0.015 0.000 6.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.220 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H4 37 37 37 5 0 -179.807 0.000 0.000 7.000 0.000 C2 C7 #7 C6 #6 C5 37 37 37 37 0 0.121 0.000 0.000 7.000 0.000 C2 C7 #7 C6 #6 H6 37 37 37 5 0 -179.882 0.000 0.000 7.000 0.000 C2 C7 #7 C8 #8 C9 37 37 1 1 0 92.283 0.448 0.000 0.449 0.000 C2 C7 #7 C8 #8 N2 37 37 1 40 0 -28.980 0.105 0.000 0.000 0.200 C2 C7 #7 C8 #8 H8 37 37 1 5 0 -149.112 0.094 0.000 -0.420 0.391 C3 C2 #2 C1 #1 N1 37 37 3 10 1 -171.132 0.059 0.000 2.500 0.000 C3 C2 #2 C1 #1 O1 37 37 3 7 1 9.423 0.060 0.000 2.256 0.000 C3 C2 #2 C7 #7 C6 37 37 37 37 0 0.216 0.000 0.000 7.000 0.000 C3 C2 #2 C7 #7 C8 37 37 37 1 0 -178.360 0.006 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.118 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 CL1 37 37 37 12 0 179.854 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 C7 37 37 37 37 0 -0.388 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 C7 37 37 37 37 0 -0.290 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.714 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.930 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 1 0 178.683 0.004 0.000 7.000 0.000 C6 C5 #5 C4 #4 H4 37 37 37 5 0 -179.855 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 1 1 0 -86.266 0.447 0.000 0.449 0.000 C6 C7 #7 C8 #8 N2 37 37 1 40 0 152.471 0.087 0.000 0.000 0.200 C6 C7 #7 C8 #8 H8 37 37 1 5 0 32.339 0.051 0.000 -0.420 0.391 C7 C2 #2 C1 #1 N1 37 37 3 10 1 9.400 0.067 0.000 2.500 0.000 C7 C2 #2 C1 #1 O1 37 37 3 7 1 -170.045 0.067 0.000 2.256 0.000 C7 C2 #2 C3 #3 H3 37 37 37 5 0 179.762 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 CL1 37 37 37 12 0 179.973 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 1 1 3 0 173.440 0.009 0.000 0.000 0.300 C7 C8 #8 C9 #9 H91 37 1 1 5 0 53.315 0.012 0.000 0.000 0.389 C7 C8 #8 C9 #9 H92 37 1 1 5 0 -65.858 0.009 0.000 0.000 0.389 C7 C8 #8 N2 #19 C11 37 1 40 37 0 -93.093 0.145 0.000 0.000 0.250 C7 C8 #8 N2 #19 N1 37 1 40 10 0 48.541 0.022 0.000 0.000 0.250 C8 C7 #7 C6 #6 H6 1 37 37 5 0 -1.320 0.004 0.000 7.000 0.000 C8 C9 #9 C10 #10 O2 1 1 3 7 0 127.004 0.567 0.825 0.139 0.325 C8 C9 #9 C10 #10 O3 1 1 3 6 0 -57.197 -0.324 -0.117 -0.333 0.202 C8 N2 #19 C11 #11 C12 1 40 37 37 0 -50.379 2.596 0.000 4.336 0.370 C8 N2 #19 C11 #11 C16 1 40 37 37 0 132.446 2.693 0.000 4.336 0.370 C8 N2 #19 N1 #18 H10 1 40 10 28 0 151.580 0.000 0.000 0.000 0.000 C9 C8 #8 N2 #19 C11 1 1 40 37 0 145.665 0.153 0.000 0.000 0.250 C9 C8 #8 N2 #19 N1 1 1 40 10 0 -72.700 0.027 0.000 0.000 0.250 C9 C10 #10 O3 #24 H30 1 3 6 24 0 -176.235 0.015 -1.166 5.078 -0.545 C10 C9 #9 C8 #8 N2 3 1 1 40 0 -66.013 0.007 0.000 0.000 0.300 C10 C9 #9 C8 #8 H8 3 1 1 5 0 55.913 -0.160 -0.256 0.058 0.000 C11 C12 #12 C13 #13 C14 37 37 37 63 0 0.710 0.001 0.000 7.000 0.000 C11 C12 #12 C13 #13 H13 37 37 37 5 0 179.955 0.000 0.000 7.000 0.000 C11 C16 #16 C15 #15 C14 37 37 64 63 0 -0.915 0.002 0.000 7.000 0.000 C11 C16 #16 C15 #15 N3 37 37 64 66 0 179.109 0.002 0.000 7.000 0.000 C11 N2 #19 C8 #8 H8 37 40 1 5 0 24.819 0.209 0.000 0.000 0.329 C11 N2 #19 N1 #18 H10 37 40 10 28 0 -65.715 0.000 0.000 0.000 0.000 C12 C11 #11 C16 #16 C15 37 37 37 64 0 1.895 0.008 0.000 7.000 0.000 C12 C11 #11 C16 #16 H16 37 37 37 5 0 -179.393 0.001 0.000 7.000 0.000 C12 C11 #11 N2 #19 N1 37 37 40 10 0 168.171 0.168 0.000 4.000 0.000 C12 C13 #13 C14 #14 C15 37 37 63 64 0 0.363 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 S1 37 37 63 44 0 179.966 0.000 0.000 7.000 0.000 C13 C12 #12 C11 #11 C16 37 37 37 37 0 -1.809 0.007 0.000 7.000 0.000 C13 C12 #12 C11 #11 N2 37 37 37 40 0 -179.126 0.002 0.000 7.000 0.000 C13 C14 #14 C15 #15 C16 37 63 64 37 0 -0.257 0.000 0.000 7.000 0.000 C13 C14 #14 C15 #15 N3 37 63 64 66 0 179.721 0.000 0.000 7.000 0.000 C13 C14 #14 S1 #25 N4 37 63 44 65 0 -179.724 0.000 0.000 7.000 0.000 C14 C13 #13 C12 #12 H12 63 37 37 5 0 -177.476 0.014 0.000 7.000 0.000 C14 C15 #15 C16 #16 H16 63 64 37 5 0 -179.687 0.000 0.000 7.000 0.000 C14 C15 #15 N3 #20 N4 63 64 66 65 0 0.041 0.000 0.000 7.000 0.000 C14 S1 #25 N4 #21 N3 63 44 65 66 0 0.104 0.000 0.000 7.000 0.000 C15 C14 #14 C13 #13 H13 64 63 37 5 0 -178.879 0.003 0.000 7.000 0.000 C15 C14 #14 S1 #25 N4 64 63 44 65 0 -0.074 0.000 0.000 7.000 0.000 C15 C16 #16 C11 #11 N2 64 37 37 40 0 179.142 0.002 0.000 7.000 0.000 C15 N3 #20 N4 #21 S1 64 66 65 44 0 -0.100 0.000 0.000 7.000 0.000 C16 C11 #11 C12 #12 H12 37 37 37 5 0 176.322 0.029 0.000 7.000 0.000 C16 C11 #11 N2 #19 N1 37 37 40 10 0 -9.004 0.098 0.000 4.000 0.000 C16 C15 #15 C14 #14 S1 37 64 63 44 0 -179.945 0.000 0.000 7.000 0.000 C16 C15 #15 N3 #20 N4 37 64 66 65 0 -179.983 0.000 0.000 7.000 0.000 CL1 C5 #5 C4 #4 H4 12 37 37 5 0 -0.118 0.000 0.000 7.000 0.000 CL1 C5 #5 C6 #6 H6 12 37 37 5 0 -0.023 0.000 0.000 7.000 0.000 N1 N2 #19 C8 #8 H8 10 40 1 5 0 166.453 0.030 0.000 0.000 0.250 N2 C8 #8 C9 #9 H91 40 1 1 5 0 173.862 0.008 0.000 0.000 0.300 N2 C8 #8 C9 #9 H92 40 1 1 5 0 54.689 0.006 0.000 0.000 0.300 N2 C11 #11 C12 #12 H12 40 37 37 5 0 -0.995 0.002 0.000 7.000 0.000 N2 C11 #11 C16 #16 H16 40 37 37 5 0 -2.146 0.010 0.000 7.000 0.000 N2 N1 #18 C1 #1 O1 40 10 3 7 0 -168.867 0.224 0.000 6.000 0.000 N3 C15 #15 C14 #14 S1 66 64 63 44 0 0.033 0.000 0.000 7.000 0.000 N3 C15 #15 C16 #16 H16 66 64 37 5 0 0.338 0.000 0.000 7.000 0.000 O1 C1 #1 N1 #18 H10 7 3 10 28 0 -3.438 1.001 1.435 4.975 -0.454 O2 C10 #10 C9 #9 H91 7 3 1 5 0 -110.573 -0.730 0.659 -1.407 0.308 O2 C10 #10 C9 #9 H92 7 3 1 5 0 4.238 0.955 0.659 -1.407 0.308 O2 C10 #10 O3 #24 H30 7 3 6 24 0 -0.152 1.604 1.662 6.152 -0.058 O3 C10 #10 C9 #9 H91 6 3 1 5 0 65.225 -0.508 0.000 -0.624 0.330 O3 C10 #10 C9 #9 H92 6 3 1 5 0 -179.963 0.000 0.000 -0.624 0.330 S1 C14 #14 C13 #13 H13 44 63 37 5 0 0.724 0.001 0.000 7.000 0.000 H3 C3 #3 C4 #4 H4 5 37 37 5 0 0.043 0.000 0.000 7.000 0.000 H8 C8 #8 C9 #9 H91 5 1 1 5 0 -64.213 -0.916 0.284 -1.386 0.314 H8 C8 #8 C9 #9 H92 5 1 1 5 0 176.614 -0.002 0.284 -1.386 0.314 H12 C12 #12 C13 #13 H13 5 37 37 5 0 1.770 0.007 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.7714 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 29.535 44.929 95.601 -50.671 -21.500 6.106 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 3.778 -0.042 0.184 -0.227 -5.308 4.095 0.067 C5 #5 C1 #1 4.273 -0.063 0.039 -0.101 7.394 4.095 0.067 C5 #5 C2 #2 2.787 4.068 5.952 -1.885 1.339 4.193 0.068 C6 #6 C1 #1 3.785 -0.044 0.180 -0.224 -5.297 4.095 0.067 C6 #6 C3 #3 2.799 3.907 5.743 -1.836 1.967 4.193 0.068 C7 #7 C4 #4 2.810 3.751 5.539 -1.788 1.874 4.193 0.068 C8 #8 C1 #1 2.906 1.395 2.399 -1.005 23.484 3.961 0.068 C8 #8 C3 #3 3.825 -0.053 0.148 -0.201 -4.942 4.075 0.067 C8 #8 C4 #4 4.330 -0.059 0.030 -0.089 -5.830 4.075 0.067 C8 #8 C5 #5 3.825 -0.053 0.148 -0.201 5.831 4.075 0.067 C9 #9 C1 #1 3.566 -0.017 0.252 -0.269 3.047 3.961 0.068 C9 #9 C2 #2 3.355 0.229 0.700 -0.470 0.385 4.075 0.067 C9 #9 C3 #3 4.567 -0.048 0.015 -0.063 -0.658 4.075 0.067 C9 #9 C5 #5 4.531 -0.050 0.017 -0.066 0.783 4.075 0.067 C9 #9 C6 #6 3.312 0.297 0.808 -0.511 -0.678 4.075 0.067 C10 #10 C2 #2 4.707 -0.043 0.011 -0.054 3.966 4.095 0.067 C10 #10 C6 #6 4.598 -0.048 0.015 -0.063 -7.062 4.095 0.067 C10 #10 C7 #7 3.831 -0.052 0.155 -0.207 -6.068 4.095 0.067 C11 #11 C1 #1 3.321 0.312 0.834 -0.522 4.018 4.095 0.067 C11 #11 C2 #2 3.636 0.050 0.394 -0.343 0.777 4.193 0.068 C11 #11 C6 #6 4.362 -0.064 0.041 -0.105 -1.129 4.193 0.068 C11 #11 C7 #7 3.293 0.547 1.197 -0.650 -1.069 4.193 0.068 C11 #11 C9 #9 3.714 -0.031 0.213 -0.244 0.404 4.075 0.067 C11 #11 C10 #10 3.982 -0.065 0.096 -0.161 5.428 4.095 0.067 C12 #12 C1 #1 4.636 -0.046 0.013 -0.059 -5.781 4.095 0.067 C12 #12 C2 #2 4.721 -0.048 0.014 -0.062 -0.900 4.193 0.068 C12 #12 C6 #6 4.815 -0.044 0.011 -0.055 1.536 4.193 0.068 C12 #12 C7 #7 4.032 -0.064 0.111 -0.175 1.751 4.193 0.068 C12 #12 C8 #8 3.021 1.204 2.128 -0.923 -6.236 4.075 0.067 C12 #12 C9 #9 4.143 -0.066 0.054 -0.119 -0.725 4.075 0.067 C12 #12 C10 #10 4.060 -0.067 0.075 -0.142 -7.987 4.095 0.067 C13 #13 C8 #8 4.369 -0.057 0.027 -0.084 -5.778 4.075 0.067 C14 #14 C11 #11 2.813 3.713 5.489 -1.776 0.348 4.193 0.068 C15 #15 C12 #12 2.791 4.006 5.871 -1.866 -2.987 4.193 0.068 C16 #16 C1 #1 3.476 0.108 0.497 -0.389 -7.682 4.095 0.067 C16 #16 C2 #2 4.013 -0.062 0.118 -0.181 -1.057 4.193 0.068 C16 #16 C7 #7 4.090 -0.066 0.093 -0.160 1.727 4.193 0.068 C16 #16 C8 #8 3.673 -0.019 0.243 -0.262 -5.143 4.075 0.067 C16 #16 C13 #13 2.816 3.676 5.440 -1.765 1.955 4.193 0.068 CL1 #17 C2 #2 4.507 -0.111 0.046 -0.157 -1.112 4.142 0.136 CL1 #17 C3 #3 3.996 -0.130 0.215 -0.345 1.634 4.142 0.136 CL1 #17 C7 #7 4.006 -0.131 0.209 -0.339 1.560 4.142 0.136 N1 #18 C3 #3 3.711 -0.036 0.206 -0.242 4.072 4.055 0.068 N1 #18 C6 #6 4.212 -0.064 0.042 -0.106 4.792 4.055 0.068 N1 #18 C7 #7 2.809 2.681 4.132 -1.451 5.125 4.055 0.068 N1 #18 C9 #9 3.067 0.585 1.265 -0.680 -1.999 3.914 0.070 N1 #18 C10 #10 3.800 -0.066 0.110 -0.176 -23.307 3.938 0.070 N1 #18 C12 #12 3.681 -0.028 0.228 -0.255 4.105 4.055 0.068 N1 #18 C15 #15 4.196 -0.065 0.044 -0.109 -7.286 4.055 0.068 N1 #18 C16 #16 2.786 2.927 4.457 -1.530 5.401 4.055 0.068 N2 #19 C2 #2 2.792 2.860 4.369 -1.509 -3.695 4.055 0.068 N2 #19 C3 #3 4.169 -0.066 0.047 -0.113 5.774 4.055 0.068 N2 #19 C6 #6 3.723 -0.039 0.198 -0.237 4.843 4.055 0.068 N2 #19 C10 #10 2.999 0.883 1.697 -0.814 -26.327 3.938 0.070 N2 #19 C13 #13 3.750 -0.045 0.181 -0.226 4.808 4.055 0.068 N2 #19 C14 #14 4.230 -0.064 0.039 -0.103 -1.518 4.055 0.068 N2 #19 C15 #15 3.770 -0.049 0.170 -0.218 -7.244 4.055 0.068 N3 #20 C11 #11 3.773 -0.057 0.114 -0.171 -1.480 3.955 0.063 N3 #20 C12 #12 4.177 -0.057 0.031 -0.088 2.677 3.955 0.063 N3 #20 C13 #13 3.660 -0.042 0.167 -0.209 2.288 3.955 0.063 N4 #21 C13 #13 3.864 -0.061 0.125 -0.186 2.106 4.055 0.068 N4 #21 C16 #16 3.607 0.000 0.291 -0.291 2.255 4.055 0.068 O1 #22 C3 #3 2.827 1.523 2.524 -1.001 7.402 3.916 0.061 O1 #22 C4 #4 4.219 -0.051 0.023 -0.075 6.650 3.916 0.061 O1 #22 C7 #7 3.615 -0.039 0.166 -0.205 5.559 3.916 0.061 O1 #22 C8 #8 4.120 -0.052 0.019 -0.071 -23.267 3.747 0.067 O1 #22 C11 #11 4.324 -0.047 0.017 -0.064 -4.327 3.916 0.061 O1 #22 C16 #16 4.183 -0.053 0.026 -0.079 6.708 3.916 0.061 O1 #22 N2 #19 3.551 -0.064 0.125 -0.189 19.284 3.717 0.070 O2 #23 C8 #8 3.517 -0.053 0.148 -0.201 -20.402 3.747 0.067 O2 #23 N1 #18 4.201 -0.048 0.014 -0.063 18.257 3.717 0.070 O2 #23 N2 #19 3.667 -0.070 0.083 -0.153 24.908 3.717 0.070 O3 #24 C7 #7 4.252 -0.052 0.023 -0.075 7.199 3.936 0.063 O3 #24 C8 #8 2.887 0.800 1.567 -0.767 -28.256 3.771 0.068 O3 #24 C11 #11 4.132 -0.058 0.033 -0.091 -5.161 3.936 0.063 O3 #24 C12 #12 3.754 -0.057 0.114 -0.171 8.510 3.936 0.063 O3 #24 N2 #19 3.529 -0.060 0.149 -0.209 29.498 3.742 0.071 S1 #25 C11 #11 4.510 -0.122 0.069 -0.191 1.316 4.286 0.134 S1 #25 C12 #12 4.070 -0.118 0.257 -0.375 -1.639 4.286 0.134 S1 #25 C16 #16 3.863 -0.038 0.489 -0.526 -1.725 4.286 0.134 H3 #26 C1 #1 2.705 0.471 0.841 -0.371 7.374 3.633 0.027 H3 #26 C5 #5 3.399 -0.004 0.096 -0.100 1.917 3.793 0.025 H3 #26 C6 #6 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H3 #26 C7 #7 3.423 -0.007 0.089 -0.096 -1.544 3.793 0.025 H3 #26 O1 #22 2.539 0.363 0.744 -0.380 -10.966 3.280 0.036 H4 #27 C2 #2 3.404 -0.005 0.094 -0.099 0.932 3.793 0.025 H4 #27 C6 #6 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H4 #27 C7 #7 3.898 -0.024 0.017 -0.041 -1.811 3.793 0.025 H4 #27 CL1 #17 2.856 0.579 1.155 -0.576 -2.276 3.713 0.053 H4 #27 H3 #26 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 H6 #28 C2 #2 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025 H6 #28 C3 #3 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H6 #28 C4 #4 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H6 #28 C8 #8 2.760 0.323 0.636 -0.314 6.815 3.599 0.028 H6 #28 C9 #9 3.382 -0.023 0.061 -0.084 0.885 3.599 0.028 H6 #28 CL1 #17 2.836 0.640 1.242 -0.602 -2.291 3.713 0.053 H8 #29 C1 #1 3.883 -0.024 0.012 -0.035 0.000 3.633 0.027 H8 #29 C2 #2 3.355 0.003 0.113 -0.109 0.000 3.793 0.025 H8 #29 C5 #5 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025 H8 #29 C6 #6 2.647 0.899 1.401 -0.502 0.000 3.793 0.025 H8 #29 C10 #10 2.701 0.479 0.852 -0.374 0.000 3.633 0.027 H8 #29 C11 #11 2.599 1.089 1.652 -0.563 0.000 3.793 0.025 H8 #29 C12 #12 2.601 1.079 1.639 -0.560 0.000 3.793 0.025 H8 #29 C13 #13 3.853 -0.024 0.020 -0.044 0.000 3.793 0.025 H8 #29 C16 #16 3.885 -0.024 0.018 -0.042 0.000 3.793 0.025 H8 #29 N1 #18 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030 H8 #29 O3 #24 2.538 0.433 0.839 -0.406 0.000 3.325 0.035 H8 #29 H6 #28 2.469 0.060 0.204 -0.143 0.000 2.970 0.022 H91 #30 C2 #2 3.717 -0.024 0.032 -0.056 0.000 3.793 0.025 H91 #30 C6 #6 3.067 0.121 0.316 -0.195 0.000 3.793 0.025 H91 #30 C7 #7 2.718 0.670 1.094 -0.424 0.000 3.793 0.025 H91 #30 N2 #19 3.435 -0.028 0.047 -0.075 0.000 3.563 0.030 H91 #30 O2 #23 3.047 -0.026 0.091 -0.117 0.000 3.280 0.036 H91 #30 O3 #24 2.669 0.197 0.491 -0.294 0.000 3.325 0.035 H91 #30 H6 #28 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022 H91 #30 H8 #29 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H92 #31 C1 #1 3.144 0.022 0.163 -0.141 0.000 3.633 0.027 H92 #31 C2 #2 3.219 0.040 0.183 -0.143 0.000 3.793 0.025 H92 #31 C6 #6 3.800 -0.025 0.024 -0.049 0.000 3.793 0.025 H92 #31 C7 #7 2.817 0.434 0.770 -0.337 0.000 3.793 0.025 H92 #31 N1 #18 2.767 0.285 0.591 -0.306 0.000 3.563 0.030 H92 #31 N2 #19 2.709 0.386 0.737 -0.351 0.000 3.563 0.030 H92 #31 O2 #23 2.559 0.322 0.683 -0.361 0.000 3.280 0.036 H92 #31 O3 #24 3.289 -0.035 0.040 -0.076 0.000 3.325 0.035 H92 #31 H8 #29 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H12 #32 C7 #7 4.057 -0.021 0.010 -0.032 -1.740 3.793 0.025 H12 #32 C8 #8 2.830 0.222 0.489 -0.267 8.866 3.599 0.028 H12 #32 C9 #9 3.682 -0.027 0.021 -0.048 0.814 3.599 0.028 H12 #32 C10 #10 3.365 -0.019 0.072 -0.090 9.611 3.633 0.027 H12 #32 C14 #14 3.368 0.001 0.107 -0.106 0.437 3.793 0.025 H12 #32 C15 #15 3.879 -0.024 0.018 -0.042 2.880 3.793 0.025 H12 #32 C16 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H12 #32 N2 #19 2.677 0.452 0.830 -0.378 -6.700 3.563 0.030 H12 #32 O3 #24 2.805 0.068 0.282 -0.214 -11.342 3.325 0.035 H12 #32 H8 #29 2.187 0.425 0.738 -0.313 0.000 2.970 0.022 H13 #33 C11 #11 3.447 -0.010 0.081 -0.092 1.068 3.793 0.025 H13 #33 C15 #15 3.429 -0.008 0.086 -0.095 2.439 3.793 0.025 H13 #33 C16 #16 3.901 -0.024 0.017 -0.041 -1.891 3.793 0.025 H13 #33 S1 #25 3.118 0.303 0.701 -0.399 2.131 3.929 0.044 H13 #33 H12 #32 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H16 #34 C1 #1 2.924 0.147 0.372 -0.225 9.109 3.633 0.027 H16 #34 C2 #2 3.708 -0.024 0.033 -0.057 1.143 3.793 0.025 H16 #34 C12 #12 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025 H16 #34 C13 #13 3.900 -0.024 0.017 -0.041 -1.891 3.793 0.025 H16 #34 C14 #14 3.379 -0.001 0.103 -0.104 0.436 3.793 0.025 H16 #34 N1 #18 2.491 1.066 1.666 -0.600 -8.038 3.563 0.030 H16 #34 N2 #19 2.755 0.303 0.617 -0.315 -6.513 3.563 0.030 H16 #34 N3 #20 2.736 0.151 0.410 -0.259 -3.046 3.368 0.034 H16 #34 O1 #22 3.370 -0.035 0.025 -0.061 -8.301 3.280 0.036 H10 #35 C2 #2 3.371 -0.031 0.035 -0.067 2.322 3.403 0.031 H10 #35 C8 #8 3.319 -0.033 0.028 -0.061 14.021 3.276 0.033 H10 #35 C11 #11 2.769 0.137 0.376 -0.239 3.269 3.403 0.031 H10 #35 C16 #16 2.910 0.041 0.214 -0.173 -6.227 3.403 0.031 H10 #35 O1 #22 2.536 -0.018 0.012 -0.030 -20.314 2.443 0.019 H10 #35 H16 #34 2.495 -0.002 0.085 -0.088 7.241 2.792 0.021 H30 #36 C9 #9 3.182 -0.032 0.048 -0.080 2.350 3.276 0.033 H30 #36 O2 #23 2.189 -0.003 0.075 -0.078 -31.700 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SPIRO-BIS(ETHYLENEDITHIA)-SILANE 981051409 New Structure Name/Conformational Index: DANCUQ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 10 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 3 PI PAIR ON O OR S 11 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI S1 #2 S S2 #3 S C1 #4 CR C2 #5 CR H11 #6 HC H12 #7 HC H21 #8 HC H22 #9 HC S1B #10 S S2B #11 S C1B #12 CR C2B #13 CR H11B #14 HC H12B #15 HC H21B #16 HC H22B #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 S1 #2 15 S2 #3 15 C1 #4 1 C2 #5 1 H11 #6 5 H12 #7 5 H21 #8 5 H22 #9 5 S1B #10 15 S2B #11 15 C1B #12 1 C2B #13 1 H11B #14 5 H12B #15 5 H21B #16 5 H22B #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 S1 #2 0.000 S2 #3 0.000 C1 #4 0.000 C2 #5 0.000 H11 #6 0.000 H12 #7 0.000 H21 #8 0.000 H22 #9 0.000 S1B #10 0.000 S2B #11 0.000 C1B #12 0.000 C2B #13 0.000 H11B #14 0.000 H12B #15 0.000 H21B #16 0.000 H22B #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 1.320 S1 #2 -0.560 S2 #3 -0.560 C1 #4 0.230 C2 #5 0.230 H11 #6 0.000 H12 #7 0.000 H21 #8 0.000 H22 #9 0.000 S1B #10 -0.560 S2B #11 -0.560 C1B #12 0.230 C2B #13 0.230 H11B #14 0.000 H12B #15 0.000 H21B #16 0.000 H22B #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -32.45003 Bond Stretching 1.63992 Angle Bending 7.49283 Out-of-Plane Bending 0.00000 Stretch-Bend 0.09204 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -0.03109 Total Torsion -0.03109 Nonbonded vdW Repulsion 8.73562 vdW Attraction -6.69588 Net vdW 2.03974 Electrostatic -43.68347 RMS gradient = 1.96E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 S1 #2 19 15 0 2.111 2.146 -0.035 0.187 2.022 SI1 #1 S2 #3 19 15 0 2.111 2.146 -0.035 0.187 2.022 SI1 #1 S1B #10 19 15 0 2.111 2.146 -0.035 0.186 2.022 SI1 #1 S2B #11 19 15 0 2.111 2.146 -0.035 0.187 2.022 S1 #2 C1 #4 15 1 0 1.830 1.805 0.025 0.127 2.893 S2 #3 C2 #5 15 1 0 1.830 1.805 0.025 0.126 2.893 C1 #4 H11 #6 1 5 0 1.096 1.093 0.003 0.004 4.766 C1 #4 H12 #7 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #4 C1B #12 1 1 0 1.533 1.508 0.025 0.184 4.258 C2 #5 H21 #8 1 5 0 1.096 1.093 0.003 0.004 4.766 C2 #5 H22 #9 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #5 C2B #13 1 1 0 1.533 1.508 0.025 0.184 4.258 S1B #10 C1B #12 15 1 0 1.830 1.805 0.025 0.127 2.893 S2B #11 C2B #13 15 1 0 1.830 1.805 0.025 0.126 2.893 C1B #12 H11B #14 1 5 0 1.096 1.093 0.003 0.004 4.766 C1B #12 H12B #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C2B #13 H21B #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C2B #13 H22B #17 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.6399 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 SI1 #1 S2 15 19 15 0 113.610 108.681 4.929 0.420 0.816 S1 SI1 #1 S1B 15 19 15 0 101.282 108.681 -7.399 1.030 0.816 S1 SI1 #1 S2B 15 19 15 0 113.824 108.681 5.143 0.456 0.816 S2 SI1 #1 S1B 15 19 15 0 113.819 108.681 5.138 0.455 0.816 S2 SI1 #1 S2B 15 19 15 0 101.283 108.681 -7.398 1.030 0.816 S1B SI1 #1 S2B 15 19 15 0 113.605 108.681 4.924 0.419 0.816 SI1 S1 #2 C1 19 15 1 0 96.891 102.069 -5.178 0.613 1.007 SI1 S2 #3 C2 19 15 1 0 96.888 102.069 -5.181 0.614 1.007 S1 C1 #4 H11 15 1 5 0 108.820 109.609 -0.789 0.008 0.576 S1 C1 #4 H12 15 1 5 0 108.494 109.609 -1.115 0.016 0.576 S1 C1 #4 C1B 15 1 1 0 111.399 107.397 4.002 0.254 0.743 H11 C1 #4 H12 5 1 5 0 107.350 108.836 -1.486 0.025 0.516 H11 C1 #4 C1B 5 1 1 0 110.650 110.549 0.101 0.000 0.636 H12 C1 #4 C1B 5 1 1 0 110.012 110.549 -0.537 0.004 0.636 S2 C2 #5 H21 15 1 5 0 108.819 109.609 -0.790 0.008 0.576 S2 C2 #5 H22 15 1 5 0 108.494 109.609 -1.115 0.016 0.576 S2 C2 #5 C2B 15 1 1 0 111.401 107.397 4.004 0.254 0.743 H21 C2 #5 H22 5 1 5 0 107.349 108.836 -1.487 0.025 0.516 H21 C2 #5 C2B 5 1 1 0 110.650 110.549 0.101 0.000 0.636 H22 C2 #5 C2B 5 1 1 0 110.013 110.549 -0.536 0.004 0.636 SI1 S1B #10 C1B 19 15 1 0 96.888 102.069 -5.181 0.614 1.007 SI1 S2B #11 C2B 19 15 1 0 96.886 102.069 -5.183 0.615 1.007 C1 C1B #12 S1B 1 1 15 0 111.399 107.397 4.002 0.254 0.743 C1 C1B #12 H11B 1 1 5 0 110.650 110.549 0.101 0.000 0.636 C1 C1B #12 H12B 1 1 5 0 110.012 110.549 -0.537 0.004 0.636 S1B C1B #12 H11B 15 1 5 0 108.820 109.609 -0.789 0.008 0.576 S1B C1B #12 H12B 15 1 5 0 108.494 109.609 -1.115 0.016 0.576 H11B C1B #12 H12B 5 1 5 0 107.350 108.836 -1.486 0.025 0.516 C2 C2B #13 S2B 1 1 15 0 111.401 107.397 4.004 0.254 0.743 C2 C2B #13 H21B 1 1 5 0 110.650 110.549 0.101 0.000 0.636 C2 C2B #13 H22B 1 1 5 0 110.013 110.549 -0.536 0.004 0.636 S2B C2B #13 H21B 15 1 5 0 108.821 109.609 -0.788 0.008 0.576 S2B C2B #13 H22B 15 1 5 0 108.492 109.609 -1.117 0.016 0.576 H21B C2B #13 H22B 5 1 5 0 107.349 108.836 -1.487 0.025 0.516 TOTAL ANGLE STRAIN ENERGY = 7.4928 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 SI1 #1 S2 15 19 15 0 113.610 4.929 -0.035 -0.107 0.250 S2 SI1 #1 S1 15 19 15 0 113.610 4.929 -0.035 -0.107 0.250 S1 SI1 #1 S1B 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250 S1B SI1 #1 S1 15 19 15 0 101.282 -7.399 -0.035 0.161 0.250 S1 SI1 #1 S2B 15 19 15 0 113.824 5.143 -0.035 -0.112 0.250 S2B SI1 #1 S1 15 19 15 0 113.824 5.143 -0.035 -0.112 0.250 S2 SI1 #1 S1B 15 19 15 0 113.819 5.138 -0.035 -0.112 0.250 S1B SI1 #1 S2 15 19 15 0 113.819 5.138 -0.035 -0.111 0.250 S2 SI1 #1 S2B 15 19 15 0 101.283 -7.398 -0.035 0.161 0.250 S2B SI1 #1 S2 15 19 15 0 101.283 -7.398 -0.035 0.161 0.250 S1B SI1 #1 S2B 15 19 15 0 113.605 4.924 -0.035 -0.107 0.250 S2B SI1 #1 S1B 15 19 15 0 113.605 4.924 -0.035 -0.107 0.250 SI1 S1 #2 C1 19 15 1 0 96.891 -5.178 -0.035 0.113 0.250 C1 S1 #2 SI1 1 15 19 0 96.891 -5.178 0.025 -0.082 0.250 SI1 S2 #3 C2 19 15 1 0 96.888 -5.181 -0.035 0.113 0.250 C2 S2 #3 SI1 1 15 19 0 96.888 -5.181 0.025 -0.082 0.250 S1 C1 #4 H11 15 1 5 0 108.820 -0.789 0.025 -0.013 0.255 H11 C1 #4 S1 5 1 15 0 108.820 -0.789 0.003 0.000 0.018 S1 C1 #4 H12 15 1 5 0 108.494 -1.115 0.025 -0.018 0.255 H12 C1 #4 S1 5 1 15 0 108.494 -1.115 0.002 0.000 0.018 S1 C1 #4 C1B 15 1 1 0 111.399 4.002 0.025 0.055 0.217 C1B C1 #4 S1 1 1 15 0 111.399 4.002 0.025 0.035 0.139 H11 C1 #4 H12 5 1 5 0 107.350 -1.486 0.003 -0.001 0.115 H12 C1 #4 H11 5 1 5 0 107.350 -1.486 0.002 -0.001 0.115 H11 C1 #4 C1B 5 1 1 0 110.650 0.101 0.003 0.000 0.070 C1B C1 #4 H11 1 1 5 0 110.650 0.101 0.025 0.001 0.227 H12 C1 #4 C1B 5 1 1 0 110.012 -0.537 0.002 0.000 0.070 C1B C1 #4 H12 1 1 5 0 110.012 -0.537 0.025 -0.008 0.227 S2 C2 #5 H21 15 1 5 0 108.819 -0.790 0.025 -0.013 0.255 H21 C2 #5 S2 5 1 15 0 108.819 -0.790 0.003 0.000 0.018 S2 C2 #5 H22 15 1 5 0 108.494 -1.115 0.025 -0.018 0.255 H22 C2 #5 S2 5 1 15 0 108.494 -1.115 0.002 0.000 0.018 S2 C2 #5 C2B 15 1 1 0 111.401 4.004 0.025 0.055 0.217 C2B C2 #5 S2 1 1 15 0 111.401 4.004 0.025 0.035 0.139 H21 C2 #5 H22 5 1 5 0 107.349 -1.487 0.003 -0.001 0.115 H22 C2 #5 H21 5 1 5 0 107.349 -1.487 0.002 -0.001 0.115 H21 C2 #5 C2B 5 1 1 0 110.650 0.101 0.003 0.000 0.070 C2B C2 #5 H21 1 1 5 0 110.650 0.101 0.025 0.001 0.227 H22 C2 #5 C2B 5 1 1 0 110.013 -0.536 0.002 0.000 0.070 C2B C2 #5 H22 1 1 5 0 110.013 -0.536 0.025 -0.008 0.227 SI1 S1B #10 C1B 19 15 1 0 96.888 -5.181 -0.035 0.112 0.250 C1B S1B #10 SI1 1 15 19 0 96.888 -5.181 0.025 -0.082 0.250 SI1 S2B #11 C2B 19 15 1 0 96.886 -5.183 -0.035 0.113 0.250 C2B S2B #11 SI1 1 15 19 0 96.886 -5.183 0.025 -0.082 0.250 C1 C1B #12 S1B 1 1 15 0 111.399 4.002 0.025 0.035 0.139 S1B C1B #12 C1 15 1 1 0 111.399 4.002 0.025 0.055 0.217 C1 C1B #12 H11B 1 1 5 0 110.650 0.101 0.025 0.001 0.227 H11B C1B #12 C1 5 1 1 0 110.650 0.101 0.003 0.000 0.070 C1 C1B #12 H12B 1 1 5 0 110.012 -0.537 0.025 -0.008 0.227 H12B C1B #12 C1 5 1 1 0 110.012 -0.537 0.002 0.000 0.070 S1B C1B #12 H11B 15 1 5 0 108.820 -0.789 0.025 -0.013 0.255 H11B C1B #12 S1B 5 1 15 0 108.820 -0.789 0.003 0.000 0.018 S1B C1B #12 H12B 15 1 5 0 108.494 -1.115 0.025 -0.018 0.255 H12B C1B #12 S1B 5 1 15 0 108.494 -1.115 0.002 0.000 0.018 H11B C1B #12 H12B 5 1 5 0 107.350 -1.486 0.003 -0.001 0.115 H12B C1B #12 H11B 5 1 5 0 107.350 -1.486 0.002 -0.001 0.115 C2 C2B #13 S2B 1 1 15 0 111.401 4.004 0.025 0.035 0.139 S2B C2B #13 C2 15 1 1 0 111.401 4.004 0.025 0.055 0.217 C2 C2B #13 H21B 1 1 5 0 110.650 0.101 0.025 0.001 0.227 H21B C2B #13 C2 5 1 1 0 110.650 0.101 0.003 0.000 0.070 C2 C2B #13 H22B 1 1 5 0 110.013 -0.536 0.025 -0.008 0.227 H22B C2B #13 C2 5 1 1 0 110.013 -0.536 0.002 0.000 0.070 S2B C2B #13 H21B 15 1 5 0 108.821 -0.788 0.025 -0.013 0.255 H21B C2B #13 S2B 5 1 15 0 108.821 -0.788 0.003 0.000 0.018 S2B C2B #13 H22B 15 1 5 0 108.492 -1.117 0.025 -0.018 0.255 H22B C2B #13 S2B 5 1 15 0 108.492 -1.117 0.002 0.000 0.018 H21B C2B #13 H22B 5 1 5 0 107.349 -1.487 0.003 -0.001 0.115 H22B C2B #13 H21B 5 1 5 0 107.349 -1.487 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0920 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 S1 #2 C1 #4 H11 19 15 1 5 0 -83.729 0.136 0.000 0.000 0.400 SI1 S1 #2 C1 #4 H12 19 15 1 5 0 159.770 0.102 0.000 0.000 0.400 SI1 S1 #2 C1 #4 C1B 19 15 1 1 5 38.528 0.095 0.000 0.000 0.336 SI1 S2 #3 C2 #5 H21 19 15 1 5 0 -83.732 0.136 0.000 0.000 0.400 SI1 S2 #3 C2 #5 H22 19 15 1 5 0 159.769 0.102 0.000 0.000 0.400 SI1 S2 #3 C2 #5 C2B 19 15 1 1 5 38.526 0.095 0.000 0.000 0.336 SI1 S1B #10 C1B #12 C1 19 15 1 1 5 38.528 0.095 0.000 0.000 0.336 SI1 S1B #10 C1B #12 H11B 19 15 1 5 0 -83.730 0.136 0.000 0.000 0.400 SI1 S1B #10 C1B #12 H12B 19 15 1 5 0 159.770 0.102 0.000 0.000 0.400 SI1 S2B #11 C2B #13 C2 19 15 1 1 5 38.531 0.095 0.000 0.000 0.336 SI1 S2B #11 C2B #13 H21B 19 15 1 5 0 -83.728 0.135 0.000 0.000 0.400 SI1 S2B #11 C2B #13 H22B 19 15 1 5 0 159.773 0.102 0.000 0.000 0.400 S1 SI1 #1 S2 #3 C2 15 19 15 1 0 -134.078 0.222 0.000 0.000 0.255 S1 SI1 #1 S1B #10 C1B 15 19 15 1 5 -11.621 0.232 0.000 0.000 0.255 S1 SI1 #1 S2B #11 C2B 15 19 15 1 0 110.687 0.240 0.000 0.000 0.255 S1 C1 #4 C1B #12 S1B 15 1 1 15 5 -54.443 -0.340 0.200 -0.800 1.500 S1 C1 #4 C1B #12 H11B 15 1 1 5 0 66.753 0.264 1.142 -0.644 0.367 S1 C1 #4 C1B #12 H12B 15 1 1 5 0 -174.795 0.004 1.142 -0.644 0.367 S2 SI1 #1 S1 #2 C1 15 19 15 1 0 -134.075 0.222 0.000 0.000 0.255 S2 SI1 #1 S1B #10 C1B 15 19 15 1 0 110.688 0.240 0.000 0.000 0.255 S2 SI1 #1 S2B #11 C2B 15 19 15 1 5 -11.625 0.232 0.000 0.000 0.255 S2 C2 #5 C2B #13 S2B 15 1 1 15 5 -54.446 -0.340 0.200 -0.800 1.500 S2 C2 #5 C2B #13 H21B 15 1 1 5 0 66.752 0.264 1.142 -0.644 0.367 S2 C2 #5 C2B #13 H22B 15 1 1 5 0 -174.797 0.004 1.142 -0.644 0.367 C1 S1 #2 SI1 #1 S1B 1 15 19 15 5 -11.621 0.232 0.000 0.000 0.255 C1 S1 #2 SI1 #1 S2B 1 15 19 15 0 110.685 0.240 0.000 0.000 0.255 C2 S2 #3 SI1 #1 S1B 1 15 19 15 0 110.686 0.240 0.000 0.000 0.255 C2 S2 #3 SI1 #1 S2B 1 15 19 15 5 -11.618 0.232 0.000 0.000 0.255 H11 C1 #4 C1B #12 S1B 5 1 1 15 0 66.753 0.264 1.142 -0.644 0.367 H11 C1 #4 C1B #12 H11B 5 1 1 5 0 -172.052 -0.012 0.284 -1.386 0.314 H11 C1 #4 C1B #12 H12B 5 1 1 5 0 -53.599 -0.663 0.284 -1.386 0.314 H12 C1 #4 C1B #12 S1B 5 1 1 15 0 -174.795 0.004 1.142 -0.644 0.367 H12 C1 #4 C1B #12 H11B 5 1 1 5 0 -53.599 -0.663 0.284 -1.386 0.314 H12 C1 #4 C1B #12 H12B 5 1 1 5 0 64.853 -0.928 0.284 -1.386 0.314 H21 C2 #5 C2B #13 S2B 5 1 1 15 0 66.749 0.264 1.142 -0.644 0.367 H21 C2 #5 C2B #13 H21B 5 1 1 5 0 -172.052 -0.012 0.284 -1.386 0.314 H21 C2 #5 C2B #13 H22B 5 1 1 5 0 -53.601 -0.663 0.284 -1.386 0.314 H22 C2 #5 C2B #13 S2B 5 1 1 15 0 -174.800 0.004 1.142 -0.644 0.367 H22 C2 #5 C2B #13 H21B 5 1 1 5 0 -53.601 -0.663 0.284 -1.386 0.314 H22 C2 #5 C2B #13 H22B 5 1 1 5 0 64.850 -0.928 0.284 -1.386 0.314 S1B SI1 #1 S2B #11 C2B 15 19 15 1 0 -134.077 0.222 0.000 0.000 0.255 S2B SI1 #1 S1B #10 C1B 15 19 15 1 0 -134.078 0.222 0.000 0.000 0.255 TOTAL TORSION STRAIN ENERGY = -0.0311 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -41.644 2.040 8.736 -6.696 -43.683 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 S2 #3 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128 C2 #5 S1 #2 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128 H11 #6 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033 H12 #7 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033 H21 #8 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033 H22 #9 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033 S1B #10 C2 #5 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128 S1B #10 H11 #6 3.045 0.439 0.904 -0.465 0.000 3.929 0.044 S1B #10 H12 #7 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044 S1B #10 H21 #8 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044 S2B #11 C1 #4 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128 S2B #11 H11 #6 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044 S2B #11 H21 #8 3.045 0.439 0.904 -0.465 0.000 3.929 0.044 S2B #11 H22 #9 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044 C1B #12 S2 #3 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128 C1B #12 S2B #11 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128 C2B #13 S1 #2 4.433 -0.114 0.060 -0.174 -7.156 4.180 0.128 C2B #13 S1B #10 4.693 -0.091 0.028 -0.120 -6.763 4.180 0.128 H11B #14 SI1 #1 3.307 0.356 0.716 -0.360 0.000 4.290 0.033 H11B #14 S1 #2 3.045 0.439 0.904 -0.465 0.000 3.929 0.044 H11B #14 S2 #3 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044 H11B #14 H11 #6 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H11B #14 H12 #7 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H12B #15 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033 H12B #15 S1 #2 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044 H12B #15 H11 #6 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H12B #15 H12 #7 2.535 0.030 0.150 -0.121 0.000 2.970 0.022 H21B #16 SI1 #1 3.307 0.356 0.717 -0.360 0.000 4.290 0.033 H21B #16 S1 #2 4.301 -0.035 0.014 -0.049 0.000 3.929 0.044 H21B #16 S2 #3 3.045 0.439 0.904 -0.465 0.000 3.929 0.044 H21B #16 H21 #8 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H21B #16 H22 #9 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H22B #17 SI1 #1 3.932 -0.018 0.099 -0.118 0.000 4.290 0.033 H22B #17 S2 #3 3.753 -0.041 0.079 -0.120 0.000 3.929 0.044 H22B #17 H21 #8 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H22B #17 H22 #9 2.535 0.029 0.150 -0.121 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,4'-DIAMINODIPHENYL SULFONE (REDETERMINATION OF DICKINSON 981051409 New Structure Name/Conformational Index: DAPSUO03 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 O1 #2 O2S O2 #3 O2S N1 #4 NC=C N2 #5 NC=C C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 CB C12 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HNCC H10 #27 HNCC H11 #28 HNCC H12 #29 HNCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 40 N2 #5 40 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 37 C12 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 28 H10 #27 28 H11 #28 28 H12 #29 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.318 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.900 N2 #5 -0.900 C1 #6 -0.009 C2 #7 -0.150 C3 #8 -0.150 C4 #9 0.100 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.009 C8 #13 -0.150 C9 #14 -0.150 C10 #15 0.100 C11 #16 -0.150 C12 #17 -0.150 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 H8 #25 0.150 H9 #26 0.400 H10 #27 0.400 H11 #28 0.400 H12 #29 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 65.72510 Bond Stretching 2.59569 Angle Bending 5.17436 Out-of-Plane Bending 1.52676 Stretch-Bend 0.33542 Bond Torsion Rotatable Bonds 6.17365 Ring Bonds 1.17761 Total Torsion 7.35127 Nonbonded vdW Repulsion 62.78969 vdW Attraction -31.52589 Net vdW 31.26380 Electrostatic 17.47781 RMS gradient = 3.26E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.452 1.450 0.002 0.004 10.748 S1 #1 O2 #3 18 32 0 1.452 1.450 0.002 0.003 10.748 S1 #1 C1 #6 18 37 0 1.778 1.770 0.008 0.015 3.281 S1 #1 C7 #12 18 37 0 1.778 1.770 0.008 0.015 3.281 N1 #4 C4 #9 40 37 0 1.398 1.398 0.000 0.000 6.168 N1 #4 H9 #26 40 28 0 1.015 1.018 -0.003 0.004 6.576 N1 #4 H10 #27 40 28 0 1.015 1.018 -0.003 0.004 6.576 N2 #5 C10 #15 40 37 0 1.398 1.398 0.000 0.000 6.168 N2 #5 H11 #28 40 28 0 1.015 1.018 -0.003 0.004 6.576 N2 #5 H12 #29 40 28 0 1.015 1.018 -0.003 0.004 6.576 C1 #6 C2 #7 37 37 0 1.395 1.374 0.021 0.177 5.573 C1 #6 C6 #11 37 37 0 1.396 1.374 0.022 0.187 5.573 C2 #7 C3 #8 37 37 0 1.398 1.374 0.024 0.211 5.573 C2 #7 H1 #18 37 5 0 1.088 1.084 0.004 0.005 5.306 C3 #8 C4 #9 37 37 0 1.399 1.374 0.025 0.237 5.573 C3 #8 H2 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #9 C5 #10 37 37 0 1.399 1.374 0.025 0.236 5.573 C5 #10 C6 #11 37 37 0 1.397 1.374 0.023 0.206 5.573 C5 #10 H3 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #11 H4 #21 37 5 0 1.087 1.084 0.003 0.005 5.306 C7 #12 C8 #13 37 37 0 1.396 1.374 0.022 0.185 5.573 C7 #12 C12 #17 37 37 0 1.395 1.374 0.021 0.178 5.573 C8 #13 C9 #14 37 37 0 1.397 1.374 0.023 0.208 5.573 C8 #13 H5 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C9 #14 C10 #15 37 37 0 1.399 1.374 0.025 0.234 5.573 C9 #14 H6 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #15 C11 #16 37 37 0 1.399 1.374 0.025 0.236 5.573 C11 #16 C12 #17 37 37 0 1.398 1.374 0.024 0.211 5.573 C11 #16 H7 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #17 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306 TOTAL BOND STRAIN ENERGY = 2.5957 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.319 120.924 -0.605 0.013 1.569 O1 S1 #1 C1 32 18 37 0 107.115 105.280 1.835 0.109 1.497 O1 S1 #1 C7 32 18 37 0 107.779 105.280 2.499 0.201 1.497 O2 S1 #1 C1 32 18 37 0 107.783 105.280 2.503 0.202 1.497 O2 S1 #1 C7 32 18 37 0 107.113 105.280 1.833 0.109 1.497 C1 S1 #1 C7 37 18 37 0 105.893 104.380 1.513 0.057 1.157 C4 N1 #4 H9 37 40 28 0 114.272 110.288 3.984 0.224 0.662 C4 N1 #4 H10 37 40 28 0 114.264 110.288 3.976 0.223 0.662 H9 N1 #4 H10 28 40 28 0 112.410 109.160 3.250 0.127 0.560 C10 N2 #5 H11 37 40 28 0 114.257 110.288 3.969 0.222 0.662 C10 N2 #5 H12 37 40 28 0 114.272 110.288 3.984 0.224 0.662 H11 N2 #5 H12 28 40 28 0 112.408 109.160 3.248 0.127 0.560 S1 C1 #6 C2 18 37 37 0 119.989 113.991 5.998 0.777 1.029 S1 C1 #6 C6 18 37 37 0 119.416 113.991 5.425 0.639 1.029 C2 C1 #6 C6 37 37 37 0 120.550 119.977 0.573 0.005 0.669 C1 C2 #7 C3 37 37 37 0 119.369 119.977 -0.608 0.005 0.669 C1 C2 #7 H1 37 37 5 0 121.095 120.571 0.524 0.003 0.563 C3 C2 #7 H1 37 37 5 0 119.525 120.571 -1.046 0.014 0.563 C2 C3 #8 C4 37 37 37 0 120.848 119.977 0.871 0.011 0.669 C2 C3 #8 H2 37 37 5 0 119.034 120.571 -1.537 0.029 0.563 C4 C3 #8 H2 37 37 5 0 120.117 120.571 -0.454 0.003 0.563 N1 C4 #9 C3 40 37 37 0 120.154 121.633 -1.479 0.051 1.045 N1 C4 #9 C5 40 37 37 0 120.157 121.633 -1.476 0.050 1.045 C3 C4 #9 C5 37 37 37 0 118.797 119.977 -1.180 0.021 0.669 C4 C5 #10 C6 37 37 37 0 120.823 119.977 0.846 0.010 0.669 C4 C5 #10 H3 37 37 5 0 120.114 120.571 -0.457 0.003 0.563 C6 C5 #10 H3 37 37 5 0 119.062 120.571 -1.509 0.028 0.563 C1 C6 #11 C5 37 37 37 0 119.394 119.977 -0.583 0.005 0.669 C1 C6 #11 H4 37 37 5 0 120.982 120.571 0.411 0.002 0.563 C5 C6 #11 H4 37 37 5 0 119.612 120.571 -0.959 0.011 0.563 S1 C7 #12 C8 18 37 37 0 119.414 113.991 5.423 0.638 1.029 S1 C7 #12 C12 18 37 37 0 119.990 113.991 5.999 0.778 1.029 C8 C7 #12 C12 37 37 37 0 120.551 119.977 0.574 0.005 0.669 C7 C8 #13 C9 37 37 37 0 119.393 119.977 -0.584 0.005 0.669 C7 C8 #13 H5 37 37 5 0 120.984 120.571 0.413 0.002 0.563 C9 C8 #13 H5 37 37 5 0 119.610 120.571 -0.961 0.011 0.563 C8 C9 #14 C10 37 37 37 0 120.823 119.977 0.846 0.010 0.669 C8 C9 #14 H6 37 37 5 0 119.059 120.571 -1.512 0.029 0.563 C10 C9 #14 H6 37 37 5 0 120.117 120.571 -0.454 0.003 0.563 N2 C10 #15 C9 40 37 37 0 120.153 121.633 -1.480 0.051 1.045 N2 C10 #15 C11 40 37 37 0 120.155 121.633 -1.478 0.051 1.045 C9 C10 #15 C11 37 37 37 0 118.801 119.977 -1.176 0.020 0.669 C10 C11 #16 C12 37 37 37 0 120.847 119.977 0.870 0.011 0.669 C10 C11 #16 H7 37 37 5 0 120.123 120.571 -0.448 0.002 0.563 C12 C11 #16 H7 37 37 5 0 119.029 120.571 -1.542 0.030 0.563 C7 C12 #17 C11 37 37 37 0 119.368 119.977 -0.609 0.005 0.669 C7 C12 #17 H8 37 37 5 0 121.098 120.571 0.527 0.003 0.563 C11 C12 #17 H8 37 37 5 0 119.523 120.571 -1.048 0.014 0.563 TOTAL ANGLE STRAIN ENERGY = 5.1744 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.319 -0.605 0.002 -0.001 0.404 O2 S1 #1 O1 32 18 32 0 120.319 -0.605 0.002 -0.001 0.404 O1 S1 #1 C1 32 18 37 0 107.115 1.835 0.002 0.003 0.300 C1 S1 #1 O1 37 18 32 0 107.115 1.835 0.008 0.011 0.300 O1 S1 #1 C7 32 18 37 0 107.779 2.499 0.002 0.004 0.300 C7 S1 #1 O1 37 18 32 0 107.779 2.499 0.008 0.015 0.300 O2 S1 #1 C1 32 18 37 0 107.783 2.503 0.002 0.004 0.300 C1 S1 #1 O2 37 18 32 0 107.783 2.503 0.008 0.015 0.300 O2 S1 #1 C7 32 18 37 0 107.113 1.833 0.002 0.003 0.300 C7 S1 #1 O2 37 18 32 0 107.113 1.833 0.008 0.011 0.300 C1 S1 #1 C7 37 18 37 0 105.893 1.513 0.008 0.009 0.300 C7 S1 #1 C1 37 18 37 0 105.893 1.513 0.008 0.009 0.300 C4 N1 #4 H9 37 40 28 0 114.272 3.984 0.000 0.001 0.423 H9 N1 #4 C4 28 40 37 0 114.272 3.984 -0.003 -0.005 0.186 C4 N1 #4 H10 37 40 28 0 114.264 3.976 0.000 0.001 0.423 H10 N1 #4 C4 28 40 37 0 114.264 3.976 -0.003 -0.005 0.186 H9 N1 #4 H10 28 40 28 0 112.410 3.250 -0.003 -0.002 0.094 H10 N1 #4 H9 28 40 28 0 112.410 3.250 -0.003 -0.002 0.094 C10 N2 #5 H11 37 40 28 0 114.257 3.969 0.000 0.001 0.423 H11 N2 #5 C10 28 40 37 0 114.257 3.969 -0.003 -0.005 0.186 C10 N2 #5 H12 37 40 28 0 114.272 3.984 0.000 0.001 0.423 H12 N2 #5 C10 28 40 37 0 114.272 3.984 -0.003 -0.005 0.186 H11 N2 #5 H12 28 40 28 0 112.408 3.248 -0.003 -0.002 0.094 H12 N2 #5 H11 28 40 28 0 112.408 3.248 -0.003 -0.002 0.094 S1 C1 #6 C2 18 37 37 0 119.989 5.998 0.008 0.061 0.500 C2 C1 #6 S1 37 37 18 0 119.989 5.998 0.021 0.097 0.300 S1 C1 #6 C6 18 37 37 0 119.416 5.425 0.008 0.055 0.500 C6 C1 #6 S1 37 37 18 0 119.416 5.425 0.022 0.090 0.300 C2 C1 #6 C6 37 37 37 0 120.550 0.573 0.021 -0.013 -0.411 C6 C1 #6 C2 37 37 37 0 120.550 0.573 0.022 -0.013 -0.411 C1 C2 #7 C3 37 37 37 0 119.369 -0.608 0.021 0.013 -0.411 C3 C2 #7 C1 37 37 37 0 119.369 -0.608 0.024 0.015 -0.411 C1 C2 #7 H1 37 37 5 0 121.095 0.524 0.021 0.007 0.250 H1 C2 #7 C1 5 37 37 0 121.095 0.524 0.004 0.001 0.279 C3 C2 #7 H1 37 37 5 0 119.525 -1.046 0.024 -0.015 0.250 H1 C2 #7 C3 5 37 37 0 119.525 -1.046 0.004 -0.003 0.279 C2 C3 #8 C4 37 37 37 0 120.848 0.871 0.024 -0.021 -0.411 C4 C3 #8 C2 37 37 37 0 120.848 0.871 0.025 -0.022 -0.411 C2 C3 #8 H2 37 37 5 0 119.034 -1.537 0.024 -0.023 0.250 H2 C3 #8 C2 5 37 37 0 119.034 -1.537 0.003 -0.004 0.279 C4 C3 #8 H2 37 37 5 0 120.117 -0.454 0.025 -0.007 0.250 H2 C3 #8 C4 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279 N1 C4 #9 C3 40 37 37 0 120.154 -1.479 0.000 -0.001 0.901 C3 C4 #9 N1 37 37 40 0 120.154 -1.479 0.025 -0.040 0.429 N1 C4 #9 C5 40 37 37 0 120.157 -1.476 0.000 -0.001 0.901 C5 C4 #9 N1 37 37 40 0 120.157 -1.476 0.025 -0.040 0.429 C3 C4 #9 C5 37 37 37 0 118.797 -1.180 0.025 0.030 -0.411 C5 C4 #9 C3 37 37 37 0 118.797 -1.180 0.025 0.030 -0.411 C4 C5 #10 C6 37 37 37 0 120.823 0.846 0.025 -0.022 -0.411 C6 C5 #10 C4 37 37 37 0 120.823 0.846 0.023 -0.020 -0.411 C4 C5 #10 H3 37 37 5 0 120.114 -0.457 0.025 -0.007 0.250 H3 C5 #10 C4 5 37 37 0 120.114 -0.457 0.003 -0.001 0.279 C6 C5 #10 H3 37 37 5 0 119.062 -1.509 0.023 -0.022 0.250 H3 C5 #10 C6 5 37 37 0 119.062 -1.509 0.003 -0.003 0.279 C1 C6 #11 C5 37 37 37 0 119.394 -0.583 0.022 0.013 -0.411 C5 C6 #11 C1 37 37 37 0 119.394 -0.583 0.023 0.014 -0.411 C1 C6 #11 H4 37 37 5 0 120.982 0.411 0.022 0.006 0.250 H4 C6 #11 C1 5 37 37 0 120.982 0.411 0.003 0.001 0.279 C5 C6 #11 H4 37 37 5 0 119.612 -0.959 0.023 -0.014 0.250 H4 C6 #11 C5 5 37 37 0 119.612 -0.959 0.003 -0.002 0.279 S1 C7 #12 C8 18 37 37 0 119.414 5.423 0.008 0.055 0.500 C8 C7 #12 S1 37 37 18 0 119.414 5.423 0.022 0.090 0.300 S1 C7 #12 C12 18 37 37 0 119.990 5.999 0.008 0.061 0.500 C12 C7 #12 S1 37 37 18 0 119.990 5.999 0.021 0.097 0.300 C8 C7 #12 C12 37 37 37 0 120.551 0.574 0.022 -0.013 -0.411 C12 C7 #12 C8 37 37 37 0 120.551 0.574 0.021 -0.013 -0.411 C7 C8 #13 C9 37 37 37 0 119.393 -0.584 0.022 0.013 -0.411 C9 C8 #13 C7 37 37 37 0 119.393 -0.584 0.023 0.014 -0.411 C7 C8 #13 H5 37 37 5 0 120.984 0.413 0.022 0.006 0.250 H5 C8 #13 C7 5 37 37 0 120.984 0.413 0.004 0.001 0.279 C9 C8 #13 H5 37 37 5 0 119.610 -0.961 0.023 -0.014 0.250 H5 C8 #13 C9 5 37 37 0 119.610 -0.961 0.004 -0.002 0.279 C8 C9 #14 C10 37 37 37 0 120.823 0.846 0.023 -0.020 -0.411 C10 C9 #14 C8 37 37 37 0 120.823 0.846 0.025 -0.022 -0.411 C8 C9 #14 H6 37 37 5 0 119.059 -1.512 0.023 -0.022 0.250 H6 C9 #14 C8 5 37 37 0 119.059 -1.512 0.003 -0.004 0.279 C10 C9 #14 H6 37 37 5 0 120.117 -0.454 0.025 -0.007 0.250 H6 C9 #14 C10 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279 N2 C10 #15 C9 40 37 37 0 120.153 -1.480 0.000 -0.001 0.901 C9 C10 #15 N2 37 37 40 0 120.153 -1.480 0.025 -0.039 0.429 N2 C10 #15 C11 40 37 37 0 120.155 -1.478 0.000 -0.001 0.901 C11 C10 #15 N2 37 37 40 0 120.155 -1.478 0.025 -0.040 0.429 C9 C10 #15 C11 37 37 37 0 118.801 -1.176 0.025 0.030 -0.411 C11 C10 #15 C9 37 37 37 0 118.801 -1.176 0.025 0.030 -0.411 C10 C11 #16 C12 37 37 37 0 120.847 0.870 0.025 -0.022 -0.411 C12 C11 #16 C10 37 37 37 0 120.847 0.870 0.024 -0.021 -0.411 C10 C11 #16 H7 37 37 5 0 120.123 -0.448 0.025 -0.007 0.250 H7 C11 #16 C10 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279 C12 C11 #16 H7 37 37 5 0 119.029 -1.542 0.024 -0.023 0.250 H7 C11 #16 C12 5 37 37 0 119.029 -1.542 0.003 -0.004 0.279 C7 C12 #17 C11 37 37 37 0 119.368 -0.609 0.021 0.014 -0.411 C11 C12 #17 C7 37 37 37 0 119.368 -0.609 0.024 0.015 -0.411 C7 C12 #17 H8 37 37 5 0 121.098 0.527 0.021 0.007 0.250 H8 C12 #17 C7 5 37 37 0 121.098 0.527 0.004 0.001 0.279 C11 C12 #17 H8 37 37 5 0 119.523 -1.048 0.024 -0.015 0.250 H8 C12 #17 C11 5 37 37 0 119.523 -1.048 0.004 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3354 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 H9 H10 #27 37 40 28 28 43.104 0.163 0.004 C4 N1 H10 H9 #26 37 40 28 28 -43.100 0.163 0.004 H9 N1 H10 C4 #9 28 40 28 37 42.361 0.157 0.004 C10 N2 H11 H12 #29 37 40 28 28 -43.107 0.163 0.004 C10 N2 H12 H11 #28 37 40 28 28 43.113 0.163 0.004 H11 N2 H12 C10 #15 28 40 28 37 -42.370 0.157 0.004 S1 C1 C2 C6 #11 18 37 37 37 2.122 0.003 0.035 S1 C1 C6 C2 #7 18 37 37 37 -2.110 0.003 0.035 C2 C1 C6 S1 #1 37 37 37 18 2.135 0.003 0.035 C1 C2 C3 H1 #18 37 37 37 5 -1.014 0.000 0.015 C1 C2 H1 C3 #8 37 37 5 37 1.032 0.000 0.015 C3 C2 H1 C1 #6 37 37 5 37 -1.016 0.000 0.015 C2 C3 C4 H2 #19 37 37 37 5 -0.335 0.000 0.015 C2 C3 H2 C4 #9 37 37 5 37 0.329 0.000 0.015 C4 C3 H2 C2 #7 37 37 5 37 -0.332 0.000 0.015 N1 C4 C3 C5 #10 40 37 37 37 -9.441 0.090 0.046 N1 C4 C5 C3 #8 40 37 37 37 9.441 0.090 0.046 C3 C4 C5 N1 #4 37 37 37 40 -9.314 0.087 0.046 C4 C5 C6 H3 #20 37 37 37 5 -0.362 0.000 0.015 C4 C5 H3 C6 #11 37 37 5 37 0.359 0.000 0.015 C6 C5 H3 C4 #9 37 37 5 37 -0.356 0.000 0.015 C1 C6 C5 H4 #21 37 37 37 5 1.129 0.000 0.015 C1 C6 H4 C5 #10 37 37 5 37 -1.147 0.000 0.015 C5 C6 H4 C1 #6 37 37 5 37 1.131 0.000 0.015 S1 C7 C8 C12 #17 18 37 37 37 -2.106 0.003 0.035 S1 C7 C12 C8 #13 18 37 37 37 2.118 0.003 0.035 C8 C7 C12 S1 #1 37 37 37 18 -2.130 0.003 0.035 C7 C8 C9 H5 #22 37 37 37 5 1.132 0.000 0.015 C7 C8 H5 C9 #14 37 37 5 37 -1.151 0.000 0.015 C9 C8 H5 C7 #12 37 37 5 37 1.135 0.000 0.015 C8 C9 C10 H6 #23 37 37 37 5 0.366 0.000 0.015 C8 C9 H6 C10 #15 37 37 5 37 -0.360 0.000 0.015 C10 C9 H6 C8 #13 37 37 5 37 0.363 0.000 0.015 N2 C10 C9 C11 #16 40 37 37 37 9.440 0.090 0.046 N2 C10 C11 C9 #14 40 37 37 37 -9.440 0.090 0.046 C9 C10 C11 N2 #5 37 37 37 40 9.314 0.087 0.046 C10 C11 C12 H7 #24 37 37 37 5 0.328 0.000 0.015 C10 C11 H7 C12 #17 37 37 5 37 -0.326 0.000 0.015 C12 C11 H7 C10 #15 37 37 5 37 0.322 0.000 0.015 C7 C12 C11 H8 #25 37 37 37 5 -1.019 0.000 0.015 C7 C12 H8 C11 #16 37 37 5 37 1.037 0.000 0.015 C11 C12 H8 C7 #12 37 37 5 37 -1.021 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.5268 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #6 C2 #7 C3 18 37 37 37 0 -179.454 0.001 0.000 7.000 0.000 S1 C1 #6 C2 #7 H1 18 37 37 5 0 -0.639 0.001 0.000 7.000 0.000 S1 C1 #6 C6 #11 C5 18 37 37 37 0 179.469 0.001 0.000 7.000 0.000 S1 C1 #6 C6 #11 H4 18 37 37 5 0 0.786 0.001 0.000 7.000 0.000 S1 C7 #12 C8 #13 C9 18 37 37 37 0 179.472 0.001 0.000 7.000 0.000 S1 C7 #12 C8 #13 H5 18 37 37 5 0 0.793 0.001 0.000 7.000 0.000 S1 C7 #12 C12 #17 C11 18 37 37 37 0 -179.454 0.001 0.000 7.000 0.000 S1 C7 #12 C12 #17 H8 18 37 37 5 0 -0.644 0.001 0.000 7.000 0.000 O1 S1 #1 C1 #6 C2 32 18 37 37 0 144.798 -0.724 -0.173 -0.965 -0.610 O1 S1 #1 C1 #6 C6 32 18 37 37 0 -32.765 -0.703 -0.173 -0.965 -0.610 O1 S1 #1 C7 #12 C8 32 18 37 37 0 -163.569 -0.187 -0.173 -0.965 -0.610 O1 S1 #1 C7 #12 C12 32 18 37 37 0 13.999 -0.759 -0.173 -0.965 -0.610 O2 S1 #1 C1 #6 C2 32 18 37 37 0 13.995 -0.759 -0.173 -0.965 -0.610 O2 S1 #1 C1 #6 C6 32 18 37 37 0 -163.568 -0.187 -0.173 -0.965 -0.610 O2 S1 #1 C7 #12 C8 32 18 37 37 0 -32.769 -0.703 -0.173 -0.965 -0.610 O2 S1 #1 C7 #12 C12 32 18 37 37 0 144.799 -0.724 -0.173 -0.965 -0.610 N1 C4 #9 C3 #8 C2 40 37 37 37 0 174.213 0.071 0.000 7.000 0.000 N1 C4 #9 C3 #8 H2 40 37 37 5 0 -5.400 0.062 0.000 7.000 0.000 N1 C4 #9 C5 #10 C6 40 37 37 37 0 -174.211 0.071 0.000 7.000 0.000 N1 C4 #9 C5 #10 H3 40 37 37 5 0 5.371 0.061 0.000 7.000 0.000 N2 C10 #15 C9 #14 C8 40 37 37 37 0 -174.209 0.071 0.000 7.000 0.000 N2 C10 #15 C9 #14 H6 40 37 37 5 0 5.367 0.061 0.000 7.000 0.000 N2 C10 #15 C11 #16 C12 40 37 37 37 0 174.214 0.071 0.000 7.000 0.000 N2 C10 #15 C11 #16 H7 40 37 37 5 0 -5.407 0.062 0.000 7.000 0.000 C1 S1 #1 C7 #12 C8 37 18 37 37 0 82.061 -1.267 0.000 -1.200 -0.300 C1 S1 #1 C7 #12 C12 37 18 37 37 0 -100.371 -1.389 0.000 -1.200 -0.300 C1 C2 #7 C3 #8 C4 37 37 37 37 0 -1.592 0.005 0.000 7.000 0.000 C1 C2 #7 C3 #8 H2 37 37 37 5 0 178.025 0.008 0.000 7.000 0.000 C1 C6 #11 C5 #10 C4 37 37 37 37 0 1.591 0.005 0.000 7.000 0.000 C1 C6 #11 C5 #10 H3 37 37 37 5 0 -177.995 0.009 0.000 7.000 0.000 C2 C1 #6 S1 #1 C7 37 37 18 37 0 -100.375 -1.389 0.000 -1.200 -0.300 C2 C1 #6 C6 #11 C5 37 37 37 37 0 1.920 0.008 0.000 7.000 0.000 C2 C1 #6 C6 #11 H4 37 37 37 5 0 -176.763 0.022 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 5.001 0.053 0.000 7.000 0.000 C3 C2 #7 C1 #6 C6 37 37 37 37 0 -1.919 0.008 0.000 7.000 0.000 C3 C4 #9 N1 #4 H9 37 37 40 28 0 161.156 1.046 0.715 2.628 3.355 C3 C4 #9 N1 #4 H10 37 37 40 28 0 29.705 3.017 0.715 2.628 3.355 C3 C4 #9 C5 #10 C6 37 37 37 37 0 -4.999 0.053 0.000 7.000 0.000 C3 C4 #9 C5 #10 H3 37 37 37 5 0 174.582 0.062 0.000 7.000 0.000 C4 C3 #8 C2 #7 H1 37 37 37 5 0 179.574 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H4 37 37 37 5 0 -179.708 0.000 0.000 7.000 0.000 C5 C4 #9 N1 #4 H9 37 37 40 28 0 -29.780 3.013 0.715 2.628 3.355 C5 C4 #9 N1 #4 H10 37 37 40 28 0 -161.230 1.038 0.715 2.628 3.355 C5 C4 #9 C3 #8 H2 37 37 37 5 0 -174.612 0.062 0.000 7.000 0.000 C6 C1 #6 S1 #1 C7 37 37 18 37 0 82.062 -1.267 0.000 -1.200 -0.300 C6 C1 #6 C2 #7 H1 37 37 37 5 0 176.896 0.021 0.000 7.000 0.000 C7 C8 #13 C9 #14 C10 37 37 37 37 0 1.589 0.005 0.000 7.000 0.000 C7 C8 #13 C9 #14 H6 37 37 37 5 0 -177.992 0.009 0.000 7.000 0.000 C7 C12 #17 C11 #16 C10 37 37 37 37 0 -1.596 0.005 0.000 7.000 0.000 C7 C12 #17 C11 #16 H7 37 37 37 5 0 178.029 0.008 0.000 7.000 0.000 C8 C7 #12 C12 #17 C11 37 37 37 37 0 -1.914 0.008 0.000 7.000 0.000 C8 C7 #12 C12 #17 H8 37 37 37 5 0 176.896 0.021 0.000 7.000 0.000 C8 C9 #14 C10 #15 C11 37 37 37 37 0 -4.997 0.053 0.000 7.000 0.000 C9 C8 #13 C7 #12 C12 37 37 37 37 0 1.917 0.008 0.000 7.000 0.000 C9 C10 #15 N2 #5 H11 37 37 40 28 0 -161.224 1.039 0.715 2.628 3.355 C9 C10 #15 N2 #5 H12 37 37 40 28 0 -29.782 3.013 0.715 2.628 3.355 C9 C10 #15 C11 #16 C12 37 37 37 37 0 5.001 0.053 0.000 7.000 0.000 C9 C10 #15 C11 #16 H7 37 37 37 5 0 -174.620 0.062 0.000 7.000 0.000 C10 C9 #14 C8 #13 H5 37 37 37 5 0 -179.713 0.000 0.000 7.000 0.000 C10 C11 #16 C12 #17 H8 37 37 37 5 0 179.575 0.000 0.000 7.000 0.000 C11 C10 #15 N2 #5 H11 37 37 40 28 0 29.710 3.016 0.715 2.628 3.355 C11 C10 #15 N2 #5 H12 37 37 40 28 0 161.152 1.046 0.715 2.628 3.355 C11 C10 #15 C9 #14 H6 37 37 37 5 0 174.580 0.062 0.000 7.000 0.000 C12 C7 #12 C8 #13 H5 37 37 37 5 0 -176.762 0.022 0.000 7.000 0.000 H1 C2 #7 C3 #8 H2 5 37 37 5 0 -0.809 0.001 0.000 7.000 0.000 H3 C5 #10 C6 #11 H4 5 37 37 5 0 0.706 0.001 0.000 7.000 0.000 H5 C8 #13 C9 #14 H6 5 37 37 5 0 0.706 0.001 0.000 7.000 0.000 H7 C11 #16 C12 #17 H8 5 37 37 5 0 -0.800 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.3513 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 54.915 31.264 62.790 -31.526 17.478 6.174 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #6 N1 #4 4.193 -0.065 0.044 -0.109 0.634 4.055 0.068 C2 #7 O1 #2 3.815 -0.061 0.102 -0.163 6.283 3.955 0.064 C2 #7 O2 #3 2.941 1.120 1.995 -0.875 8.118 3.955 0.064 C2 #7 N1 #4 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068 C3 #8 S1 #1 4.053 -0.133 0.155 -0.288 -12.001 4.100 0.133 C3 #8 O2 #3 4.331 -0.051 0.020 -0.071 7.390 3.955 0.064 C4 #9 S1 #1 4.577 -0.098 0.032 -0.129 9.458 4.100 0.133 C4 #9 C1 #6 2.799 3.897 5.729 -1.833 -0.079 4.193 0.068 C5 #10 S1 #1 4.048 -0.133 0.157 -0.290 -12.016 4.100 0.133 C5 #10 O1 #2 4.352 -0.050 0.019 -0.069 7.355 3.955 0.064 C5 #10 C2 #7 2.791 4.006 5.872 -1.866 1.972 4.193 0.068 C6 #11 O1 #2 2.987 0.912 1.704 -0.792 7.994 3.955 0.064 C6 #11 O2 #3 3.882 -0.064 0.082 -0.145 6.176 3.955 0.064 C6 #11 N1 #4 3.705 -0.034 0.210 -0.245 8.955 4.055 0.068 C6 #11 C3 #8 2.791 4.015 5.884 -1.869 1.973 4.193 0.068 C7 #12 N2 #5 4.193 -0.065 0.044 -0.109 0.634 4.055 0.068 C7 #12 C2 #7 3.729 0.000 0.291 -0.291 0.089 4.193 0.068 C7 #12 C5 #10 4.772 -0.045 0.013 -0.058 0.093 4.193 0.068 C7 #12 C6 #11 3.541 0.128 0.536 -0.407 0.094 4.193 0.068 C8 #13 O1 #2 3.882 -0.064 0.082 -0.145 6.176 3.955 0.064 C8 #13 O2 #3 2.987 0.913 1.705 -0.792 7.995 3.955 0.064 C8 #13 N2 #5 3.705 -0.034 0.210 -0.245 8.955 4.055 0.068 C8 #13 C1 #6 3.540 0.128 0.536 -0.408 0.094 4.193 0.068 C8 #13 C2 #7 3.983 -0.060 0.130 -0.190 1.853 4.193 0.068 C8 #13 C6 #11 4.440 -0.061 0.032 -0.093 1.664 4.193 0.068 C9 #14 S1 #1 4.048 -0.133 0.157 -0.290 -12.016 4.100 0.133 C9 #14 O2 #3 4.352 -0.050 0.019 -0.069 7.355 3.955 0.064 C9 #14 C1 #6 4.772 -0.045 0.013 -0.058 0.093 4.193 0.068 C10 #15 S1 #1 4.577 -0.098 0.032 -0.129 9.458 4.100 0.133 C10 #15 C7 #12 2.799 3.897 5.730 -1.833 -0.079 4.193 0.068 C11 #16 S1 #1 4.053 -0.133 0.155 -0.288 -12.001 4.100 0.133 C11 #16 O1 #2 4.331 -0.051 0.020 -0.071 7.390 3.955 0.064 C11 #16 C8 #13 2.791 4.016 5.884 -1.869 1.973 4.193 0.068 C12 #17 O1 #2 2.941 1.120 1.995 -0.875 8.118 3.955 0.064 C12 #17 O2 #3 3.815 -0.061 0.102 -0.163 6.283 3.955 0.064 C12 #17 N2 #5 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068 C12 #17 C1 #6 3.729 0.000 0.291 -0.291 0.089 4.193 0.068 C12 #17 C2 #7 4.838 -0.043 0.010 -0.053 1.528 4.193 0.068 C12 #17 C6 #11 3.983 -0.060 0.130 -0.190 1.852 4.193 0.068 C12 #17 C9 #14 2.791 4.006 5.872 -1.866 1.972 4.193 0.068 H1 #18 S1 #1 2.910 0.330 0.796 -0.466 16.633 3.643 0.054 H1 #18 O2 #3 2.550 0.472 0.890 -0.418 -12.452 3.368 0.034 H1 #18 C4 #9 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025 H1 #18 C5 #10 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H1 #18 C6 #11 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H1 #18 C7 #12 3.859 -0.024 0.020 -0.044 -0.115 3.793 0.025 H1 #18 C8 #13 3.851 -0.024 0.020 -0.044 -1.915 3.793 0.025 H2 #19 N1 #4 2.662 0.486 0.878 -0.392 -12.396 3.563 0.030 H2 #19 C1 #6 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025 H2 #19 C5 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H2 #19 C6 #11 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H2 #19 H1 #18 2.461 0.065 0.211 -0.146 2.231 2.970 0.022 H3 #20 N1 #4 2.662 0.486 0.878 -0.392 -12.396 3.563 0.030 H3 #20 C1 #6 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025 H3 #20 C2 #7 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H3 #20 C3 #8 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H4 #21 S1 #1 2.896 0.360 0.841 -0.481 16.716 3.643 0.054 H4 #21 O1 #2 2.660 0.254 0.572 -0.319 -11.947 3.368 0.034 H4 #21 C2 #7 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H4 #21 C3 #8 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H4 #21 C4 #9 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025 H4 #21 C7 #12 3.528 -0.018 0.061 -0.079 -0.125 3.793 0.025 H4 #21 C12 #17 3.602 -0.022 0.047 -0.069 -2.046 3.793 0.025 H4 #21 H3 #20 2.463 0.064 0.209 -0.146 2.230 2.970 0.022 H5 #22 S1 #1 2.896 0.360 0.841 -0.481 16.716 3.643 0.054 H5 #22 O2 #3 2.660 0.254 0.572 -0.319 -11.948 3.368 0.034 H5 #22 C1 #6 3.528 -0.018 0.061 -0.079 -0.125 3.793 0.025 H5 #22 C2 #7 3.601 -0.022 0.047 -0.069 -2.046 3.793 0.025 H5 #22 C10 #15 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025 H5 #22 C11 #16 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H5 #22 C12 #17 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H6 #23 N2 #5 2.662 0.486 0.879 -0.392 -12.397 3.563 0.030 H6 #23 C7 #12 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025 H6 #23 C11 #16 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #23 C12 #17 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H6 #23 H5 #22 2.463 0.064 0.209 -0.146 2.230 2.970 0.022 H7 #24 N2 #5 2.662 0.486 0.878 -0.392 -12.395 3.563 0.030 H7 #24 C7 #12 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025 H7 #24 C8 #13 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H7 #24 C9 #14 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H8 #25 S1 #1 2.910 0.330 0.796 -0.466 16.632 3.643 0.054 H8 #25 O1 #2 2.550 0.472 0.890 -0.418 -12.452 3.368 0.034 H8 #25 C1 #6 3.860 -0.024 0.020 -0.044 -0.115 3.793 0.025 H8 #25 C6 #11 3.852 -0.024 0.020 -0.044 -1.915 3.793 0.025 H8 #25 C8 #13 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H8 #25 C9 #14 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H8 #25 C10 #15 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025 H8 #25 H7 #24 2.461 0.065 0.211 -0.146 2.232 2.970 0.022 H9 #26 C3 #8 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031 H9 #26 C5 #10 2.592 0.397 0.762 -0.365 -5.656 3.403 0.031 H9 #26 H3 #20 2.426 0.014 0.119 -0.105 8.046 2.792 0.021 H10 #27 C3 #8 2.591 0.397 0.763 -0.366 -5.657 3.403 0.031 H10 #27 C5 #10 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031 H10 #27 H2 #19 2.426 0.014 0.120 -0.106 8.048 2.792 0.021 H11 #28 C9 #14 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031 H11 #28 C11 #16 2.591 0.398 0.763 -0.366 -5.657 3.403 0.031 H11 #28 H7 #24 2.426 0.014 0.120 -0.106 8.048 2.792 0.021 H12 #29 C9 #14 2.592 0.397 0.762 -0.366 -5.656 3.403 0.031 H12 #29 C11 #16 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031 H12 #29 H6 #23 2.426 0.014 0.119 -0.105 8.046 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CIS-DIHYDRO-3-(5-METHYLIMIDAZOL-4-YL)-5-METHYLIMINO-1H,3H,5 981051409 New Structure Name/Conformational Index: DARDEF RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 4 PI PAIR ON O OR S 6 SUBRING 2 has 4 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 13 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR S2 #2 S C3 #3 C=N N4 #4 NC=N C5 #5 CR S6 #6 S C7 #7 CR C8 #8 CR N9 #9 N=C C10 #10 CR C11 #11 C5B C12 #12 C5A N13 #13 NPYL C14 #14 C5A N15 #15 N5B C16 #16 CR H11 #17 HC H12 #18 HC H5 #19 HC H71 #20 HC H72 #21 HC H8 #22 HC H101 #23 HC H102 #24 HC H103 #25 HC H13 #26 HPYL H14 #27 HC H161 #28 HC H162 #29 HC H163 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 S2 #2 15 C3 #3 3 N4 #4 40 C5 #5 1 S6 #6 15 C7 #7 1 C8 #8 1 N9 #9 9 C10 #10 1 C11 #11 64 C12 #12 63 N13 #13 39 C14 #14 63 N15 #15 66 C16 #16 1 H11 #17 5 H12 #18 5 H5 #19 5 H71 #20 5 H72 #21 5 H8 #22 5 H101 #23 5 H102 #24 5 H103 #25 5 H13 #26 23 H14 #27 5 H161 #28 5 H162 #29 5 H163 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 S2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 S6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N13 #13 0.000 C14 #14 0.000 N15 #15 0.000 C16 #16 0.000 H11 #17 0.000 H12 #18 0.000 H5 #19 0.000 H71 #20 0.000 H72 #21 0.000 H8 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H13 #26 0.000 H14 #27 0.000 H161 #28 0.000 H162 #29 0.000 H163 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.230 S2 #2 -0.371 C3 #3 0.641 N4 #4 -0.788 C5 #5 0.780 S6 #6 -0.460 C7 #7 0.230 C8 #8 0.369 N9 #9 -0.696 C10 #10 0.246 C11 #11 0.046 C12 #12 -0.332 N13 #13 0.033 C14 #14 0.037 N15 #15 -0.565 C16 #16 0.180 H11 #17 0.000 H12 #18 0.000 H5 #19 0.000 H71 #20 0.000 H72 #21 0.000 H8 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H13 #26 0.270 H14 #27 0.150 H161 #28 0.000 H162 #29 0.000 H163 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -16.98387 Bond Stretching 1.80381 Angle Bending 9.80810 Out-of-Plane Bending -0.35021 Stretch-Bend -1.17716 Bond Torsion Rotatable Bonds -0.21988 Ring Bonds 8.73165 Total Torsion 8.51177 Nonbonded vdW Repulsion 36.96603 vdW Attraction -26.33236 Net vdW 10.63366 Electrostatic -46.21385 RMS gradient = 3.16E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 S2 #2 1 15 0 1.818 1.805 0.013 0.033 2.893 C1 #1 C8 #8 1 1 0 1.524 1.508 0.016 0.075 4.258 C1 #1 H11 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #1 H12 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 S2 #2 C3 #3 15 3 0 1.767 1.748 0.019 0.084 3.536 C3 #3 N4 #4 3 40 0 1.369 1.370 -0.001 0.000 6.110 C3 #3 N9 #9 3 9 0 1.284 1.290 -0.006 0.025 10.077 N4 #4 C5 #5 40 1 0 1.460 1.446 0.014 0.065 4.922 N4 #4 C8 #8 40 1 0 1.460 1.446 0.014 0.068 4.922 C5 #5 S6 #6 1 15 0 1.854 1.805 0.049 0.448 2.893 C5 #5 C11 #11 1 64 0 1.514 1.469 0.045 0.608 4.518 C5 #5 H5 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 S6 #6 C7 #7 15 1 0 1.814 1.805 0.009 0.018 2.893 C7 #7 C8 #8 1 1 0 1.528 1.508 0.020 0.115 4.258 C7 #7 H71 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #7 H72 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #8 H8 #22 1 5 0 1.098 1.093 0.005 0.007 4.766 N9 #9 C10 #10 9 1 0 1.454 1.458 -0.004 0.006 4.763 C10 #10 H101 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #10 H102 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #10 H103 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #11 C12 #12 64 63 0 1.387 1.377 0.010 0.050 7.118 C11 #11 N15 #15 64 66 0 1.390 1.369 0.021 0.131 4.456 C12 #12 N13 #13 63 39 0 1.372 1.364 0.008 0.028 6.301 C12 #12 C16 #16 63 1 0 1.480 1.471 0.009 0.026 4.481 N13 #13 C14 #14 39 63 0 1.364 1.364 0.000 0.000 6.301 N13 #13 H13 #26 39 23 0 1.011 1.012 -0.001 0.001 7.112 C14 #14 N15 #15 63 66 0 1.311 1.313 -0.002 0.002 8.326 C14 #14 H14 #27 63 5 0 1.082 1.080 0.002 0.001 5.531 C16 #16 H161 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C16 #16 H162 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C16 #16 H163 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.8038 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 C1 #1 C8 15 1 1 0 105.670 107.397 -1.727 0.049 0.743 S2 C1 #1 H11 15 1 5 0 107.461 109.609 -2.148 0.059 0.576 S2 C1 #1 H12 15 1 5 0 111.633 109.609 2.024 0.051 0.576 C8 C1 #1 H11 1 1 5 0 110.246 110.549 -0.303 0.001 0.636 C8 C1 #1 H12 1 1 5 0 113.079 110.549 2.530 0.088 0.636 H11 C1 #1 H12 5 1 5 0 108.599 108.836 -0.237 0.001 0.516 C1 S2 #2 C3 1 15 3 0 93.061 97.326 -4.265 0.544 1.325 S2 C3 #3 N4 15 3 40 0 110.316 117.388 -7.072 1.226 1.066 S2 C3 #3 N9 15 3 9 0 125.069 119.679 5.390 0.635 1.036 N4 C3 #3 N9 40 3 9 0 124.604 128.078 -3.474 0.229 0.844 C3 N4 #4 C5 3 40 1 0 120.752 118.319 2.433 0.128 1.007 C3 N4 #4 C8 3 40 1 0 116.383 118.319 -1.936 0.084 1.007 C5 N4 #4 C8 1 40 1 0 111.560 113.703 -2.143 0.109 1.064 N4 C5 #5 S6 40 1 15 0 104.893 111.005 -6.112 0.981 1.149 N4 C5 #5 C11 40 1 64 0 115.583 116.376 -0.793 0.014 1.000 N4 C5 #5 H5 40 1 5 0 111.719 109.870 1.849 0.053 0.719 S6 C5 #5 C11 15 1 64 0 109.317 110.703 -1.386 0.045 1.059 S6 C5 #5 H5 15 1 5 0 106.048 109.609 -3.561 0.164 0.576 C11 C5 #5 H5 64 1 5 0 108.785 110.457 -1.672 0.039 0.622 C5 S6 #6 C7 1 15 1 0 94.025 97.335 -3.310 0.406 1.654 S6 C7 #7 C8 15 1 1 0 104.485 107.397 -2.912 0.141 0.743 S6 C7 #7 H71 15 1 5 0 108.267 109.609 -1.342 0.023 0.576 S6 C7 #7 H72 15 1 5 0 111.196 109.609 1.587 0.031 0.576 C8 C7 #7 H71 1 1 5 0 112.384 110.549 1.835 0.046 0.636 C8 C7 #7 H72 1 1 5 0 111.908 110.549 1.359 0.026 0.636 H71 C7 #7 H72 5 1 5 0 108.527 108.836 -0.309 0.001 0.516 C1 C8 #8 N4 1 1 40 0 107.311 108.678 -1.367 0.047 1.130 C1 C8 #8 C7 1 1 1 0 114.193 109.608 4.585 0.380 0.851 C1 C8 #8 H8 1 1 5 0 108.794 110.549 -1.755 0.043 0.636 N4 C8 #8 C7 40 1 1 0 106.589 108.678 -2.089 0.110 1.130 N4 C8 #8 H8 40 1 5 0 110.668 109.870 0.798 0.010 0.719 C7 C8 #8 H8 1 1 5 0 109.255 110.549 -1.294 0.024 0.636 C3 N9 #9 C10 3 9 1 0 119.991 106.409 13.582 3.214 0.878 N9 C10 #10 H101 9 1 5 0 108.734 109.894 -1.160 0.022 0.733 N9 C10 #10 H102 9 1 5 0 111.784 109.894 1.890 0.057 0.733 N9 C10 #10 H103 9 1 5 0 111.862 109.894 1.968 0.061 0.733 H101 C10 #10 H102 5 1 5 0 107.004 108.836 -1.832 0.038 0.516 H101 C10 #10 H103 5 1 5 0 106.977 108.836 -1.859 0.040 0.516 H102 C10 #10 H103 5 1 5 0 110.231 108.836 1.395 0.022 0.516 C5 C11 #11 C12 1 64 63 0 128.705 128.041 0.664 0.007 0.776 C5 C11 #11 N15 1 64 66 0 121.642 120.685 0.957 0.019 0.952 C12 C11 #11 N15 63 64 66 0 109.644 111.621 -1.977 0.090 1.038 C11 C12 #12 N13 64 63 39 0 105.141 107.255 -2.114 0.081 0.813 C11 C12 #12 C16 64 63 1 0 131.727 131.378 0.349 0.002 0.737 N13 C12 #12 C16 39 63 1 0 123.132 121.832 1.300 0.034 0.935 C12 N13 #13 C14 63 39 63 0 107.905 109.599 -1.694 0.073 1.152 C12 N13 #13 H13 63 39 23 0 126.441 127.770 -1.329 0.022 0.551 C14 N13 #13 H13 63 39 23 0 125.652 127.770 -2.118 0.055 0.551 N13 C14 #14 N15 39 63 66 0 111.562 110.865 0.697 0.011 1.012 N13 C14 #14 H14 39 63 5 0 122.504 121.127 1.377 0.025 0.617 N15 C14 #14 H14 66 63 5 0 125.934 125.134 0.800 0.009 0.643 C11 N15 #15 C14 64 66 63 0 105.746 103.779 1.967 0.101 1.206 C12 C16 #16 H161 63 1 5 0 110.367 110.467 -0.100 0.000 0.621 C12 C16 #16 H162 63 1 5 0 111.638 110.467 1.171 0.019 0.621 C12 C16 #16 H163 63 1 5 0 110.368 110.467 -0.099 0.000 0.621 H161 C16 #16 H162 5 1 5 0 108.010 108.836 -0.826 0.008 0.516 H161 C16 #16 H163 5 1 5 0 108.334 108.836 -0.502 0.003 0.516 H162 C16 #16 H163 5 1 5 0 108.014 108.836 -0.822 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 9.8081 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 C1 #1 C8 15 1 1 0 105.670 -1.727 0.013 -0.012 0.217 C8 C1 #1 S2 1 1 15 0 105.670 -1.727 0.016 -0.010 0.139 S2 C1 #1 H11 15 1 5 0 107.461 -2.148 0.013 -0.018 0.255 H11 C1 #1 S2 5 1 15 0 107.461 -2.148 0.002 0.000 0.018 S2 C1 #1 H12 15 1 5 0 111.633 2.024 0.013 0.017 0.255 H12 C1 #1 S2 5 1 15 0 111.633 2.024 0.001 0.000 0.018 C8 C1 #1 H11 1 1 5 0 110.246 -0.303 0.016 -0.003 0.227 H11 C1 #1 C8 5 1 1 0 110.246 -0.303 0.002 0.000 0.070 C8 C1 #1 H12 1 1 5 0 113.079 2.530 0.016 0.023 0.227 H12 C1 #1 C8 5 1 1 0 113.079 2.530 0.001 0.000 0.070 H11 C1 #1 H12 5 1 5 0 108.599 -0.237 0.002 0.000 0.115 H12 C1 #1 H11 5 1 5 0 108.599 -0.237 0.001 0.000 0.115 C1 S2 #2 C3 1 15 3 0 93.061 -4.265 0.013 -0.041 0.300 C3 S2 #2 C1 3 15 1 0 93.061 -4.265 0.019 -0.060 0.300 S2 C3 #3 N4 15 3 40 0 110.316 -7.072 0.019 -0.165 0.500 N4 C3 #3 S2 40 3 15 0 110.316 -7.072 -0.001 0.005 0.300 S2 C3 #3 N9 15 3 9 0 125.069 5.390 0.019 0.126 0.500 N9 C3 #3 S2 9 3 15 0 125.069 5.390 -0.006 -0.024 0.300 N4 C3 #3 N9 40 3 9 0 124.604 -3.474 -0.001 0.002 0.260 N9 C3 #3 N4 9 3 40 0 124.604 -3.474 -0.006 0.035 0.680 C3 N4 #4 C5 3 40 1 0 120.752 2.433 -0.001 -0.002 0.300 C5 N4 #4 C3 1 40 3 0 120.752 2.433 0.014 0.025 0.300 C3 N4 #4 C8 3 40 1 0 116.383 -1.936 -0.001 0.001 0.300 C8 N4 #4 C3 1 40 3 0 116.383 -1.936 0.014 -0.021 0.300 C5 N4 #4 C8 1 40 1 0 111.560 -2.143 0.014 -0.022 0.300 C8 N4 #4 C5 1 40 1 0 111.560 -2.143 0.014 -0.023 0.300 N4 C5 #5 S6 40 1 15 0 104.893 -6.112 0.014 -0.063 0.300 S6 C5 #5 N4 15 1 40 0 104.893 -6.112 0.049 -0.374 0.500 N4 C5 #5 C11 40 1 64 0 115.583 -0.793 0.014 -0.008 0.300 C11 C5 #5 N4 64 1 40 0 115.583 -0.793 0.045 -0.027 0.300 N4 C5 #5 H5 40 1 5 0 111.719 1.849 0.014 0.021 0.335 H5 C5 #5 N4 5 1 40 0 111.719 1.849 0.002 0.000 0.023 S6 C5 #5 C11 15 1 64 0 109.317 -1.386 0.049 -0.085 0.500 C11 C5 #5 S6 64 1 15 0 109.317 -1.386 0.045 -0.047 0.300 S6 C5 #5 H5 15 1 5 0 106.048 -3.561 0.049 -0.111 0.255 H5 C5 #5 S6 5 1 15 0 106.048 -3.561 0.002 0.000 0.018 C11 C5 #5 H5 64 1 5 0 108.785 -1.672 0.045 -0.057 0.300 H5 C5 #5 C11 5 1 64 0 108.785 -1.672 0.002 -0.001 0.100 C5 S6 #6 C7 1 15 1 0 94.025 -3.310 0.049 -0.051 0.125 C7 S6 #6 C5 1 15 1 0 94.025 -3.310 0.009 -0.010 0.125 S6 C7 #7 C8 15 1 1 0 104.485 -2.912 0.009 -0.015 0.217 C8 C7 #7 S6 1 1 15 0 104.485 -2.912 0.020 -0.020 0.139 S6 C7 #7 H71 15 1 5 0 108.267 -1.342 0.009 -0.008 0.255 H71 C7 #7 S6 5 1 15 0 108.267 -1.342 0.002 0.000 0.018 S6 C7 #7 H72 15 1 5 0 111.196 1.587 0.009 0.009 0.255 H72 C7 #7 S6 5 1 15 0 111.196 1.587 0.001 0.000 0.018 C8 C7 #7 H71 1 1 5 0 112.384 1.835 0.020 0.021 0.227 H71 C7 #7 C8 5 1 1 0 112.384 1.835 0.002 0.001 0.070 C8 C7 #7 H72 1 1 5 0 111.908 1.359 0.020 0.015 0.227 H72 C7 #7 C8 5 1 1 0 111.908 1.359 0.001 0.000 0.070 H71 C7 #7 H72 5 1 5 0 108.527 -0.309 0.002 0.000 0.115 H72 C7 #7 H71 5 1 5 0 108.527 -0.309 0.001 0.000 0.115 C1 C8 #8 N4 1 1 40 0 107.311 -1.367 0.016 -0.016 0.300 N4 C8 #8 C1 40 1 1 0 107.311 -1.367 0.014 -0.015 0.300 C1 C8 #8 C7 1 1 1 0 114.193 4.585 0.016 0.038 0.206 C7 C8 #8 C1 1 1 1 0 114.193 4.585 0.020 0.047 0.206 C1 C8 #8 H8 1 1 5 0 108.794 -1.755 0.016 -0.016 0.227 H8 C8 #8 C1 5 1 1 0 108.794 -1.755 0.005 -0.001 0.070 N4 C8 #8 C7 40 1 1 0 106.589 -2.089 0.014 -0.022 0.300 C7 C8 #8 N4 1 1 40 0 106.589 -2.089 0.020 -0.031 0.300 N4 C8 #8 H8 40 1 5 0 110.668 0.798 0.014 0.009 0.335 H8 C8 #8 N4 5 1 40 0 110.668 0.798 0.005 0.000 0.023 C7 C8 #8 H8 1 1 5 0 109.255 -1.294 0.020 -0.015 0.227 H8 C8 #8 C7 5 1 1 0 109.255 -1.294 0.005 -0.001 0.070 C3 N9 #9 C10 3 9 1 0 119.991 13.582 -0.006 -0.116 0.580 C10 N9 #9 C3 1 9 3 0 119.991 13.582 -0.004 -0.045 0.326 N9 C10 #10 H101 9 1 5 0 108.734 -1.160 -0.004 0.005 0.418 H101 C10 #10 N9 5 1 9 0 108.734 -1.160 0.002 0.000 0.040 N9 C10 #10 H102 9 1 5 0 111.784 1.890 -0.004 -0.008 0.418 H102 C10 #10 N9 5 1 9 0 111.784 1.890 0.002 0.000 0.040 N9 C10 #10 H103 9 1 5 0 111.862 1.968 -0.004 -0.008 0.418 H103 C10 #10 N9 5 1 9 0 111.862 1.968 0.002 0.000 0.040 H101 C10 #10 H102 5 1 5 0 107.004 -1.832 0.002 -0.001 0.115 H102 C10 #10 H101 5 1 5 0 107.004 -1.832 0.002 -0.001 0.115 H101 C10 #10 H103 5 1 5 0 106.977 -1.859 0.002 -0.001 0.115 H103 C10 #10 H101 5 1 5 0 106.977 -1.859 0.002 -0.001 0.115 H102 C10 #10 H103 5 1 5 0 110.231 1.395 0.002 0.001 0.115 H103 C10 #10 H102 5 1 5 0 110.231 1.395 0.002 0.001 0.115 C5 C11 #11 C12 1 64 63 0 128.705 0.664 0.045 0.023 0.300 C12 C11 #11 C5 63 64 1 0 128.705 0.664 0.010 0.005 0.300 C5 C11 #11 N15 1 64 66 0 121.642 0.957 0.045 0.033 0.300 N15 C11 #11 C5 66 64 1 0 121.642 0.957 0.021 0.015 0.300 C12 C11 #11 N15 63 64 66 0 109.644 -1.977 0.010 -0.008 0.171 N15 C11 #11 C12 66 64 63 0 109.644 -1.977 0.021 -0.008 0.078 C11 C12 #12 N13 64 63 39 0 105.141 -2.114 0.010 -0.022 0.409 N13 C12 #12 C11 39 63 64 0 105.141 -2.114 0.008 -0.018 0.422 C11 C12 #12 C16 64 63 1 0 131.727 0.349 0.010 0.003 0.300 C16 C12 #12 C11 1 63 64 0 131.727 0.349 0.009 0.002 0.300 N13 C12 #12 C16 39 63 1 0 123.132 1.300 0.008 0.008 0.300 C16 C12 #12 N13 1 63 39 0 123.132 1.300 0.009 0.009 0.300 C12 N13 #13 C14 63 39 63 0 107.905 -1.694 0.008 -0.016 0.469 C14 N13 #13 C12 63 39 63 0 107.905 -1.694 0.000 0.000 0.469 C12 N13 #13 H13 63 39 23 0 126.441 -1.329 0.008 -0.011 0.422 H13 N13 #13 C12 23 39 63 0 126.441 -1.329 -0.001 -0.001 -0.131 C14 N13 #13 H13 63 39 23 0 125.652 -2.118 0.000 0.000 0.422 H13 N13 #13 C14 23 39 63 0 125.652 -2.118 -0.001 -0.001 -0.131 N13 C14 #14 N15 39 63 66 0 111.562 0.697 0.000 0.000 0.436 N15 C14 #14 N13 66 63 39 0 111.562 0.697 -0.002 -0.002 0.525 N13 C14 #14 H14 39 63 5 0 122.504 1.377 0.000 0.000 0.654 H14 C14 #14 N13 5 63 39 0 122.504 1.377 0.002 0.000 0.009 N15 C14 #14 H14 66 63 5 0 125.934 0.800 -0.002 -0.002 0.464 H14 C14 #14 N15 5 63 66 0 125.934 0.800 0.002 0.000 0.110 C11 N15 #15 C14 64 66 63 0 105.746 1.967 0.021 -0.018 -0.173 C14 N15 #15 C11 63 66 64 0 105.746 1.967 -0.002 -0.002 0.213 C12 C16 #16 H161 63 1 5 0 110.367 -0.100 0.009 -0.001 0.300 H161 C16 #16 C12 5 1 63 0 110.367 -0.100 0.002 0.000 0.100 C12 C16 #16 H162 63 1 5 0 111.638 1.171 0.009 0.008 0.300 H162 C16 #16 C12 5 1 63 0 111.638 1.171 0.002 0.000 0.100 C12 C16 #16 H163 63 1 5 0 110.368 -0.099 0.009 -0.001 0.300 H163 C16 #16 C12 5 1 63 0 110.368 -0.099 0.002 0.000 0.100 H161 C16 #16 H162 5 1 5 0 108.010 -0.826 0.002 0.000 0.115 H162 C16 #16 H161 5 1 5 0 108.010 -0.826 0.002 0.000 0.115 H161 C16 #16 H163 5 1 5 0 108.334 -0.502 0.002 0.000 0.115 H163 C16 #16 H161 5 1 5 0 108.334 -0.502 0.002 0.000 0.115 H162 C16 #16 H163 5 1 5 0 108.014 -0.822 0.002 0.000 0.115 H163 C16 #16 H162 5 1 5 0 108.014 -0.822 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.1772 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 C3 N4 N9 #9 15 3 40 9 0.940 0.003 0.130 S2 C3 N9 N4 #4 15 3 9 40 -1.077 0.003 0.130 N4 C3 N9 S2 #2 40 3 9 15 1.071 0.003 0.130 C3 N4 C5 C8 #8 3 40 1 1 -34.676 -0.132 -0.005 C3 N4 C8 C5 #5 3 40 1 1 33.078 -0.120 -0.005 C5 N4 C8 C3 #3 1 40 1 3 -31.717 -0.110 -0.005 C5 C11 C12 N15 #15 1 64 63 66 1.052 0.001 0.040 C5 C11 N15 C12 #12 1 64 66 63 -0.964 0.001 0.040 C12 C11 N15 C5 #5 63 64 66 1 0.872 0.001 0.040 C11 C12 N13 C16 #16 64 63 39 1 -0.271 0.000 0.050 C11 C12 C16 N13 #13 64 63 1 39 0.350 0.000 0.050 N13 C12 C16 C11 #11 39 63 1 64 -0.312 0.000 0.050 C12 N13 C14 H13 #26 63 39 63 23 -0.327 0.000 -0.014 C12 N13 H13 C14 #14 63 39 23 63 0.387 0.000 -0.014 C14 N13 H13 C12 #12 63 39 23 63 -0.383 0.000 -0.014 N13 C14 N15 H14 #27 39 63 66 5 -0.086 0.000 0.068 N13 C14 H14 N15 #15 39 63 5 66 0.095 0.000 0.068 N15 C14 H14 N13 #13 66 63 5 39 -0.099 0.000 0.068 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3502 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 S2 #2 C3 #3 N4 1 15 3 40 5 -5.973 0.015 0.000 1.423 0.000 C1 S2 #2 C3 #3 N9 1 15 3 9 0 175.176 0.010 0.000 1.423 0.000 C1 C8 #8 N4 #4 C3 1 1 40 3 5 25.795 0.181 0.000 0.000 0.297 C1 C8 #8 N4 #4 C5 1 1 40 1 0 169.862 0.017 0.000 0.000 0.250 C1 C8 #8 C7 #7 S6 1 1 1 15 0 -156.971 0.078 -0.714 0.698 0.000 C1 C8 #8 C7 #7 H71 1 1 1 5 0 -39.809 0.374 0.639 -0.630 0.264 C1 C8 #8 C7 #7 H72 1 1 1 5 0 82.605 -0.177 0.639 -0.630 0.264 S2 C1 #1 C8 #8 N4 15 1 1 40 5 -27.430 0.870 0.200 -0.800 1.500 S2 C1 #1 C8 #8 C7 15 1 1 1 0 90.465 0.344 -0.714 0.698 0.000 S2 C1 #1 C8 #8 H8 15 1 1 5 0 -147.205 0.112 1.142 -0.644 0.367 S2 C3 #3 N4 #4 C5 15 3 40 1 0 -151.439 0.891 0.000 3.900 0.000 S2 C3 #3 N4 #4 C8 15 3 40 1 5 -10.865 0.128 0.000 3.600 0.000 S2 C3 #3 N9 #9 C10 15 3 9 1 0 -1.128 0.006 0.000 16.000 0.000 C3 S2 #2 C1 #1 C8 3 15 1 1 5 19.449 0.256 0.000 0.000 0.336 C3 S2 #2 C1 #1 H11 3 15 1 5 0 -98.261 0.284 0.000 0.000 0.400 C3 S2 #2 C1 #1 H12 3 15 1 5 0 142.764 0.274 0.000 0.000 0.400 C3 N4 #4 C5 #5 S6 3 40 1 15 0 110.930 0.236 0.000 0.000 0.250 C3 N4 #4 C5 #5 C11 3 40 1 64 0 -128.618 0.237 0.000 0.000 0.250 C3 N4 #4 C5 #5 H5 3 40 1 5 0 -3.517 0.248 0.000 0.000 0.250 C3 N4 #4 C8 #8 C7 3 40 1 1 0 -96.939 0.169 0.000 0.000 0.250 C3 N4 #4 C8 #8 H8 3 40 1 5 0 144.366 0.161 0.000 0.000 0.250 C3 N9 #9 C10 #10 H101 3 9 1 5 0 -179.134 0.000 0.204 -0.335 -0.352 C3 N9 #9 C10 #10 H102 3 9 1 5 0 62.956 -0.119 0.204 -0.335 -0.352 C3 N9 #9 C10 #10 H103 3 9 1 5 0 -61.210 -0.107 0.204 -0.335 -0.352 N4 C3 #3 N9 #9 C10 40 3 9 1 0 -179.819 0.000 -0.758 18.216 -0.188 N4 C5 #5 S6 #6 C7 40 1 15 1 5 6.083 0.328 0.000 0.000 0.336 N4 C5 #5 C11 #11 C12 40 1 64 63 0 126.524 0.000 0.000 0.000 0.000 N4 C5 #5 C11 #11 N15 40 1 64 66 0 -52.241 0.000 0.000 0.000 0.000 N4 C8 #8 C1 #1 H11 40 1 1 5 0 88.394 0.137 0.000 0.000 0.300 N4 C8 #8 C1 #1 H12 40 1 1 5 0 -149.824 0.151 0.000 0.000 0.300 N4 C8 #8 C7 #7 S6 40 1 1 15 5 -38.664 0.287 0.200 -0.800 1.500 N4 C8 #8 C7 #7 H71 40 1 1 5 0 78.499 0.065 0.000 0.000 0.300 N4 C8 #8 C7 #7 H72 40 1 1 5 0 -159.088 0.081 0.000 0.000 0.300 C5 N4 #4 C3 #3 N9 1 40 3 9 0 27.418 0.827 0.000 3.900 0.000 C5 N4 #4 C8 #8 C7 1 40 1 1 5 47.128 0.032 0.000 0.000 0.297 C5 N4 #4 C8 #8 H8 1 40 1 5 0 -71.567 0.022 0.000 0.000 0.250 C5 S6 #6 C7 #7 C8 1 15 1 1 5 18.387 0.264 0.000 0.000 0.336 C5 S6 #6 C7 #7 H71 1 15 1 5 0 -101.578 0.586 1.143 -0.231 0.447 C5 S6 #6 C7 #7 H72 1 15 1 5 0 139.285 0.382 1.143 -0.231 0.447 C5 C11 #11 C12 #12 N13 1 64 63 39 0 -179.361 0.001 0.000 7.000 0.000 C5 C11 #11 C12 #12 C16 1 64 63 1 0 0.276 0.000 0.000 7.000 0.000 C5 C11 #11 N15 #15 C14 1 64 66 63 0 179.434 0.001 0.000 7.000 0.000 S6 C5 #5 N4 #4 C8 15 1 40 1 5 -31.355 0.138 0.000 0.000 0.297 S6 C5 #5 C11 #11 C12 15 1 64 63 0 -115.457 0.000 0.000 0.000 0.000 S6 C5 #5 C11 #11 N15 15 1 64 66 0 65.778 0.000 0.000 0.000 0.000 S6 C7 #7 C8 #8 H8 15 1 1 5 0 80.952 0.133 1.142 -0.644 0.367 C7 S6 #6 C5 #5 C11 1 15 1 64 0 -118.438 0.399 0.000 0.000 0.400 C7 S6 #6 C5 #5 H5 1 15 1 5 0 124.439 0.532 1.143 -0.231 0.447 C7 C8 #8 C1 #1 H11 1 1 1 5 0 -153.710 0.016 0.639 -0.630 0.264 C7 C8 #8 C1 #1 H12 1 1 1 5 0 -31.928 0.533 0.639 -0.630 0.264 C8 N4 #4 C3 #3 N9 1 40 3 9 0 167.992 0.169 0.000 3.900 0.000 C8 N4 #4 C5 #5 C11 1 40 1 64 0 89.097 0.119 0.000 0.000 0.250 C8 N4 #4 C5 #5 H5 1 40 1 5 0 -145.802 0.152 0.000 0.000 0.250 C11 C12 #12 N13 #13 C14 64 63 39 63 0 0.315 0.000 0.000 4.000 0.000 C11 C12 #12 N13 #13 H13 64 63 39 23 0 179.908 0.000 0.000 4.000 0.000 C11 C12 #12 C16 #16 H161 64 63 1 5 0 -59.351 0.000 0.000 0.000 0.000 C11 C12 #12 C16 #16 H162 64 63 1 5 0 -179.489 0.000 0.000 0.000 0.000 C11 C12 #12 C16 #16 H163 64 63 1 5 0 60.368 0.000 0.000 0.000 0.000 C11 N15 #15 C14 #14 N13 64 66 63 39 0 -0.256 0.000 0.000 7.000 0.000 C11 N15 #15 C14 #14 H14 64 66 63 5 0 179.850 0.000 0.000 7.000 0.000 C12 C11 #11 C5 #5 H5 63 64 1 5 0 -0.075 0.000 0.000 0.000 0.000 C12 C11 #11 N15 #15 C14 63 64 66 63 0 0.458 0.000 0.000 7.000 0.000 C12 N13 #13 C14 #14 N15 63 39 63 66 0 -0.039 0.000 0.000 4.000 0.000 C12 N13 #13 C14 #14 H14 63 39 63 5 0 179.860 0.000 0.000 4.000 0.000 N13 C12 #12 C11 #11 N15 39 63 64 66 0 -0.477 0.000 0.000 7.000 0.000 N13 C12 #12 C16 #16 H161 39 63 1 5 0 120.230 0.000 0.000 0.000 0.000 N13 C12 #12 C16 #16 H162 39 63 1 5 0 0.093 0.000 0.000 0.000 0.000 N13 C12 #12 C16 #16 H163 39 63 1 5 0 -120.050 0.000 0.000 0.000 0.000 C14 N13 #13 C12 #12 C16 63 39 63 1 0 -179.361 0.000 0.000 4.000 0.000 N15 C11 #11 C5 #5 H5 66 64 1 5 0 -178.840 0.000 0.000 0.000 0.000 N15 C11 #11 C12 #12 C16 66 64 63 1 0 179.160 0.002 0.000 7.000 0.000 N15 C14 #14 N13 #13 H13 66 63 39 23 0 -179.636 0.000 0.000 4.000 0.000 C16 C12 #12 N13 #13 H13 1 63 39 23 0 0.232 0.000 0.000 4.000 0.000 H11 C1 #1 C8 #8 H8 5 1 1 5 0 -31.380 0.033 0.284 -1.386 0.314 H12 C1 #1 C8 #8 H8 5 1 1 5 0 90.401 -1.085 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H8 5 1 1 5 0 -161.886 -0.061 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H8 5 1 1 5 0 -39.473 -0.226 0.284 -1.386 0.314 H13 N13 #13 C14 #14 H14 23 39 63 5 0 0.262 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.5118 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -35.800 10.634 36.966 -26.332 -46.214 -0.220 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C1 #1 3.722 -0.058 0.138 -0.196 11.848 3.938 0.068 C5 #5 S2 #2 3.926 -0.103 0.282 -0.386 -18.128 4.180 0.128 S6 #6 C1 #1 4.038 -0.122 0.199 -0.321 -6.446 4.180 0.128 S6 #6 S2 #2 4.580 -0.248 0.146 -0.394 12.240 4.369 0.268 S6 #6 C3 #3 3.612 0.133 0.821 -0.688 -20.052 4.198 0.129 C7 #7 S2 #2 3.467 0.377 1.241 -0.864 -6.043 4.180 0.128 C7 #7 C3 #3 3.218 0.305 0.827 -0.522 11.236 3.961 0.068 N9 #9 C1 #1 3.869 -0.069 0.069 -0.138 -10.173 3.867 0.069 N9 #9 C5 #5 2.903 1.064 1.950 -0.887 -45.786 3.867 0.069 N9 #9 S6 #6 4.250 -0.121 0.086 -0.208 24.725 4.127 0.126 N9 #9 C7 #7 4.263 -0.054 0.020 -0.073 -12.325 3.867 0.069 N9 #9 C8 #8 3.617 -0.054 0.161 -0.215 -17.450 3.867 0.069 C10 #10 S2 #2 3.032 3.031 5.075 -2.045 -7.376 4.180 0.128 C10 #10 N4 #4 3.670 -0.055 0.157 -0.213 -12.981 3.914 0.070 C10 #10 C5 #5 4.336 -0.053 0.019 -0.072 14.531 3.938 0.068 C11 #11 C1 #1 4.622 -0.045 0.013 -0.058 0.755 4.075 0.067 C11 #11 S2 #2 5.090 -0.072 0.014 -0.086 -1.107 4.286 0.134 C11 #11 C3 #3 3.629 0.006 0.299 -0.294 2.005 4.095 0.067 C11 #11 C7 #7 3.734 -0.036 0.199 -0.235 0.699 4.075 0.067 C11 #11 C8 #8 3.267 0.381 0.939 -0.558 1.280 4.075 0.067 C11 #11 N9 #9 3.979 -0.066 0.074 -0.141 -2.650 4.015 0.066 C12 #12 C3 #3 4.582 -0.049 0.015 -0.064 -15.239 4.095 0.067 C12 #12 N4 #4 3.698 -0.032 0.215 -0.248 17.369 4.055 0.068 C12 #12 S6 #6 3.851 -0.030 0.508 -0.537 9.739 4.286 0.134 C12 #12 C8 #8 4.624 -0.045 0.013 -0.058 -8.696 4.075 0.067 C12 #12 N9 #9 4.594 -0.043 0.011 -0.055 16.503 4.015 0.066 N13 #13 C5 #5 3.678 -0.049 0.178 -0.227 1.730 3.961 0.070 N13 #13 S6 #6 4.720 -0.094 0.029 -0.123 -1.063 4.198 0.133 C14 #14 N4 #4 4.261 -0.062 0.036 -0.098 -2.216 4.055 0.068 C14 #14 C5 #5 3.600 0.011 0.309 -0.298 1.943 4.075 0.067 C14 #14 S6 #6 4.422 -0.129 0.089 -0.218 -1.247 4.286 0.134 C14 #14 C8 #8 4.592 -0.047 0.014 -0.061 0.964 4.075 0.067 N15 #15 C3 #3 4.358 -0.044 0.012 -0.056 -27.297 3.823 0.067 N15 #15 N4 #4 3.079 0.280 0.801 -0.521 35.461 3.767 0.070 N15 #15 S6 #6 3.305 0.547 1.463 -0.916 19.306 4.075 0.118 N15 #15 C7 #7 3.905 -0.065 0.047 -0.112 -10.917 3.795 0.067 N15 #15 C8 #8 3.298 0.044 0.380 -0.336 -20.693 3.795 0.067 C16 #16 N4 #4 4.454 -0.047 0.013 -0.060 -10.460 3.914 0.070 C16 #16 C5 #5 3.320 0.133 0.545 -0.411 10.378 3.938 0.068 C16 #16 S6 #6 4.570 -0.103 0.040 -0.143 -5.952 4.180 0.128 C16 #16 C14 #14 3.633 -0.004 0.277 -0.281 0.444 4.075 0.067 C16 #16 N15 #15 3.726 -0.067 0.085 -0.152 -6.711 3.795 0.067 H11 #17 C3 #3 3.123 0.029 0.176 -0.147 0.000 3.633 0.027 H11 #17 N4 #4 2.895 0.133 0.362 -0.229 0.000 3.563 0.030 H11 #17 C7 #7 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H12 #18 C3 #3 3.516 -0.026 0.042 -0.068 0.000 3.633 0.027 H12 #18 N4 #4 3.328 -0.023 0.070 -0.093 0.000 3.563 0.030 H12 #18 C7 #7 2.688 0.462 0.834 -0.372 0.000 3.599 0.028 H5 #19 S2 #2 4.217 -0.038 0.018 -0.056 0.000 3.929 0.044 H5 #19 C3 #3 2.571 0.862 1.374 -0.512 0.000 3.633 0.027 H5 #19 C7 #7 3.429 -0.025 0.052 -0.077 0.000 3.599 0.028 H5 #19 C8 #8 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028 H5 #19 N9 #9 2.516 0.788 1.304 -0.516 0.000 3.489 0.031 H5 #19 C10 #10 3.867 -0.024 0.011 -0.035 0.000 3.599 0.028 H5 #19 C12 #12 2.735 0.624 1.031 -0.407 0.000 3.793 0.025 H5 #19 N15 #15 3.416 -0.033 0.028 -0.061 0.000 3.368 0.034 H5 #19 C16 #16 2.908 0.140 0.364 -0.224 0.000 3.599 0.028 H71 #20 C1 #1 2.720 0.396 0.740 -0.345 0.000 3.599 0.028 H71 #20 S2 #2 3.174 0.223 0.579 -0.356 0.000 3.929 0.044 H71 #20 C3 #3 3.200 0.007 0.132 -0.125 0.000 3.633 0.027 H71 #20 N4 #4 2.827 0.203 0.469 -0.266 0.000 3.563 0.030 H71 #20 C5 #5 3.241 -0.007 0.104 -0.111 0.000 3.599 0.028 H71 #20 H12 #18 2.663 -0.004 0.084 -0.088 0.000 2.970 0.022 H72 #21 C1 #1 3.026 0.060 0.233 -0.174 0.000 3.599 0.028 H72 #21 S2 #2 4.265 -0.037 0.015 -0.052 0.000 3.929 0.044 H72 #21 N4 #4 3.343 -0.024 0.066 -0.090 0.000 3.563 0.030 H72 #21 C5 #5 3.577 -0.028 0.030 -0.058 0.000 3.599 0.028 H72 #21 H12 #18 2.839 -0.020 0.038 -0.058 0.000 2.970 0.022 H8 #22 S2 #2 3.579 -0.021 0.143 -0.164 0.000 3.929 0.044 H8 #22 C3 #3 3.262 -0.006 0.105 -0.111 0.000 3.633 0.027 H8 #22 C5 #5 2.775 0.299 0.602 -0.303 0.000 3.599 0.028 H8 #22 S6 #6 3.013 0.511 1.008 -0.497 0.000 3.929 0.044 H8 #22 C11 #11 3.107 0.094 0.274 -0.180 0.000 3.793 0.025 H8 #22 C14 #14 3.922 -0.024 0.016 -0.039 0.000 3.793 0.025 H8 #22 N15 #15 2.682 0.215 0.510 -0.294 0.000 3.368 0.034 H8 #22 H11 #17 2.325 0.183 0.394 -0.211 0.000 2.970 0.022 H8 #22 H12 #18 2.725 -0.012 0.063 -0.076 0.000 2.970 0.022 H8 #22 H71 #20 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H8 #22 H72 #21 2.400 0.107 0.279 -0.172 0.000 2.970 0.022 H101 #23 S2 #2 4.119 -0.041 0.024 -0.065 0.000 3.929 0.044 H101 #23 C3 #3 3.257 -0.005 0.107 -0.112 0.000 3.633 0.027 H102 #24 S2 #2 2.988 0.575 1.100 -0.525 0.000 3.929 0.044 H102 #24 C3 #3 2.739 0.399 0.741 -0.342 0.000 3.633 0.027 H103 #25 S2 #2 2.981 0.594 1.126 -0.532 0.000 3.929 0.044 H103 #25 C3 #3 2.729 0.419 0.769 -0.350 0.000 3.633 0.027 H13 #26 C11 #11 3.175 -0.023 0.075 -0.098 0.963 3.403 0.031 H13 #26 C16 #16 2.814 0.036 0.214 -0.178 4.227 3.276 0.033 H14 #27 C11 #11 3.209 0.044 0.190 -0.146 0.530 3.793 0.025 H14 #27 C12 #12 3.244 0.032 0.168 -0.136 -3.761 3.793 0.025 H14 #27 H13 #26 2.536 -0.009 0.070 -0.079 3.900 2.792 0.021 H161 #28 C5 #5 3.347 -0.020 0.070 -0.090 0.000 3.599 0.028 H161 #28 C11 #11 2.965 0.212 0.455 -0.242 0.000 3.793 0.025 H161 #28 N13 #13 3.221 0.002 0.126 -0.124 0.000 3.633 0.028 H161 #28 H5 #19 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022 H162 #29 C11 #11 3.477 -0.014 0.073 -0.087 0.000 3.793 0.025 H162 #29 N13 #13 2.637 0.666 1.117 -0.451 0.000 3.633 0.028 H162 #29 C14 #14 3.956 -0.023 0.014 -0.037 0.000 3.793 0.025 H162 #29 H13 #26 2.523 -0.007 0.075 -0.082 0.000 2.792 0.021 H163 #30 C5 #5 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028 H163 #30 S6 #6 4.253 -0.037 0.016 -0.053 0.000 3.929 0.044 H163 #30 C11 #11 2.971 0.206 0.446 -0.240 0.000 3.793 0.025 H163 #30 N13 #13 3.220 0.002 0.127 -0.124 0.000 3.633 0.028 H163 #30 H5 #19 2.782 -0.017 0.049 -0.066 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (R)-TRIMETHYLSILYL-(S)-DIETHYLAMINO-(S)-DIMETHYLAMINOMETHYL 981051409 New Structure Name/Conformational Index: DARPOB10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 -P=C SI1 #2 SI N1 #3 NC=P N2 #4 NC=P C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 C=P C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C10 #14 CR H11 #15 HC H12 #16 HC H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC H31 #21 HC H32 #22 HC H33 #23 HC H51 #24 HC H52 #25 HC H53 #26 HC H61 #27 HC H63 #28 HC H71 #29 HC H72 #30 HC H81 #31 HC H82 #32 HC H83 #33 HC H91 #34 HC H92 #35 HC H101 #36 HC H102 #37 HC H103 #38 HC H1 #39 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 75 SI1 #2 19 N1 #3 40 N2 #4 40 C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 3 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C10 #14 1 H11 #15 5 H12 #16 5 H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5 H31 #21 5 H32 #22 5 H33 #23 5 H51 #24 5 H52 #25 5 H53 #26 5 H61 #27 5 H63 #28 5 H71 #29 5 H72 #30 5 H81 #31 5 H82 #32 5 H83 #33 5 H91 #34 5 H92 #35 5 H101 #36 5 H102 #37 5 H103 #38 5 H1 #39 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 SI1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H63 #28 0.000 H71 #29 0.000 H72 #30 0.000 H81 #31 0.000 H82 #32 0.000 H83 #33 0.000 H91 #34 0.000 H92 #35 0.000 H101 #36 0.000 H102 #37 0.000 H103 #38 0.000 H1 #39 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 -0.596 SI1 #2 0.591 N1 #3 -0.788 N2 #4 -0.788 C1 #5 -0.081 C2 #6 -0.081 C3 #7 -0.081 C4 #8 0.347 C5 #9 0.369 C6 #10 0.369 C7 #11 0.369 C8 #12 0.000 C9 #13 0.369 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H31 #21 0.000 H32 #22 0.000 H33 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H61 #27 0.000 H63 #28 0.000 H71 #29 0.000 H72 #30 0.000 H81 #31 0.000 H82 #32 0.000 H83 #33 0.000 H91 #34 0.000 H92 #35 0.000 H101 #36 0.000 H102 #37 0.000 H103 #38 0.000 H1 #39 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -56.15406 Bond Stretching 2.46210 Angle Bending 7.77614 Out-of-Plane Bending -0.62359 Stretch-Bend -1.70746 Bond Torsion Rotatable Bonds 22.60892 Ring Bonds 0.00000 Total Torsion 22.60892 Nonbonded vdW Repulsion 52.96058 vdW Attraction -37.03508 Net vdW 15.92550 Electrostatic -102.59567 RMS gradient = 2.37E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 SI1 #2 75 19 0 2.245 2.226 0.019 0.040 1.600 P1 #1 C4 #8 75 3 0 1.710 1.710 0.000 0.000 4.191 SI1 #2 C1 #5 19 1 0 1.891 1.830 0.061 0.690 2.866 SI1 #2 C2 #6 19 1 0 1.869 1.830 0.039 0.289 2.866 SI1 #2 C3 #7 19 1 0 1.868 1.830 0.038 0.272 2.866 N1 #3 C4 #8 40 3 0 1.379 1.370 0.009 0.036 6.110 N1 #3 C5 #9 40 1 0 1.467 1.446 0.021 0.144 4.922 N1 #3 C6 #10 40 1 0 1.469 1.446 0.023 0.172 4.922 N2 #4 C4 #8 40 3 0 1.387 1.370 0.017 0.125 6.110 N2 #4 C7 #11 40 1 0 1.475 1.446 0.029 0.284 4.922 N2 #4 C9 #13 40 1 0 1.475 1.446 0.029 0.276 4.922 C1 #5 H11 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #5 H12 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #5 H13 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 H21 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #6 H22 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 H23 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 H31 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766 C3 #7 H32 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 H33 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #9 H51 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #9 H52 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #9 H53 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #10 H61 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #10 H63 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #10 H1 #39 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #11 C8 #12 1 1 0 1.521 1.508 0.013 0.051 4.258 C7 #11 H71 #29 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #11 H72 #30 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #12 H81 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #12 H82 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #12 H83 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #13 C10 #14 1 1 0 1.521 1.508 0.013 0.051 4.258 C9 #13 H91 #34 1 5 0 1.098 1.093 0.005 0.007 4.766 C9 #13 H92 #35 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #14 H101 #36 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #14 H102 #37 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #14 H103 #38 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.4621 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- SI1 P1 #1 C4 19 75 3 0 104.510 91.970 12.540 3.284 1.044 P1 SI1 #2 C1 75 19 1 0 106.216 111.633 -5.417 0.354 0.530 P1 SI1 #2 C2 75 19 1 0 112.140 111.633 0.507 0.003 0.530 P1 SI1 #2 C3 75 19 1 0 112.256 111.633 0.623 0.004 0.530 C1 SI1 #2 C2 1 19 1 0 107.622 113.339 -5.717 0.459 0.616 C1 SI1 #2 C3 1 19 1 0 107.630 113.339 -5.709 0.458 0.616 C2 SI1 #2 C3 1 19 1 0 110.663 113.339 -2.676 0.098 0.616 C4 N1 #3 C5 3 40 1 0 117.536 118.319 -0.783 0.014 1.007 C4 N1 #3 C6 3 40 1 0 116.841 118.319 -1.478 0.049 1.007 C5 N1 #3 C6 1 40 1 0 111.533 113.703 -2.170 0.111 1.064 C4 N2 #4 C7 3 40 1 0 118.847 118.319 0.528 0.006 1.007 C4 N2 #4 C9 3 40 1 0 118.317 118.319 -0.002 0.000 1.007 C7 N2 #4 C9 1 40 1 0 116.808 113.703 3.105 0.220 1.064 SI1 C1 #5 H11 19 1 5 0 110.705 113.195 -2.490 0.062 0.450 SI1 C1 #5 H12 19 1 5 0 110.166 113.195 -3.029 0.092 0.450 SI1 C1 #5 H13 19 1 5 0 110.709 113.195 -2.486 0.062 0.450 H11 C1 #5 H12 5 1 5 0 108.288 108.836 -0.548 0.003 0.516 H11 C1 #5 H13 5 1 5 0 108.608 108.836 -0.228 0.001 0.516 H12 C1 #5 H13 5 1 5 0 108.288 108.836 -0.548 0.003 0.516 SI1 C2 #6 H21 19 1 5 0 111.632 113.195 -1.563 0.024 0.450 SI1 C2 #6 H22 19 1 5 0 111.141 113.195 -2.054 0.042 0.450 SI1 C2 #6 H23 19 1 5 0 110.339 113.195 -2.856 0.082 0.450 H21 C2 #6 H22 5 1 5 0 108.300 108.836 -0.536 0.003 0.516 H21 C2 #6 H23 5 1 5 0 107.434 108.836 -1.402 0.022 0.516 H22 C2 #6 H23 5 1 5 0 107.840 108.836 -0.996 0.011 0.516 SI1 C3 #7 H31 19 1 5 0 111.596 113.195 -1.599 0.026 0.450 SI1 C3 #7 H32 19 1 5 0 110.345 113.195 -2.850 0.082 0.450 SI1 C3 #7 H33 19 1 5 0 111.229 113.195 -1.966 0.039 0.450 H31 C3 #7 H32 5 1 5 0 107.352 108.836 -1.484 0.025 0.516 H31 C3 #7 H33 5 1 5 0 108.346 108.836 -0.490 0.003 0.516 H32 C3 #7 H33 5 1 5 0 107.813 108.836 -1.023 0.012 0.516 P1 C4 #8 N1 75 3 40 0 125.432 122.163 3.269 0.181 0.790 P1 C4 #8 N2 75 3 40 0 120.238 122.163 -1.925 0.065 0.790 N1 C4 #8 N2 40 3 40 0 114.305 117.002 -2.697 0.186 1.146 N1 C5 #9 H51 40 1 5 0 110.982 109.870 1.112 0.019 0.719 N1 C5 #9 H52 40 1 5 0 110.159 109.870 0.289 0.001 0.719 N1 C5 #9 H53 40 1 5 0 111.172 109.870 1.302 0.026 0.719 H51 C5 #9 H52 5 1 5 0 107.533 108.836 -1.303 0.019 0.516 H51 C5 #9 H53 5 1 5 0 108.507 108.836 -0.329 0.001 0.516 H52 C5 #9 H53 5 1 5 0 108.372 108.836 -0.464 0.002 0.516 N1 C6 #10 H61 40 1 5 0 110.615 109.870 0.745 0.009 0.719 N1 C6 #10 H63 40 1 5 0 110.251 109.870 0.381 0.002 0.719 N1 C6 #10 H1 40 1 5 0 111.317 109.870 1.447 0.033 0.719 H61 C6 #10 H63 5 1 5 0 107.396 108.836 -1.440 0.024 0.516 H61 C6 #10 H1 5 1 5 0 108.682 108.836 -0.154 0.000 0.516 H63 C6 #10 H1 5 1 5 0 108.466 108.836 -0.370 0.002 0.516 N2 C7 #11 C8 40 1 1 0 114.155 108.678 5.477 0.715 1.130 N2 C7 #11 H71 40 1 5 0 109.164 109.870 -0.706 0.008 0.719 N2 C7 #11 H72 40 1 5 0 109.915 109.870 0.045 0.000 0.719 C8 C7 #11 H71 1 1 5 0 109.475 110.549 -1.074 0.016 0.636 C8 C7 #11 H72 1 1 5 0 108.194 110.549 -2.355 0.079 0.636 H71 C7 #11 H72 5 1 5 0 105.586 108.836 -3.250 0.122 0.516 C7 C8 #12 H81 1 1 5 0 111.744 110.549 1.195 0.020 0.636 C7 C8 #12 H82 1 1 5 0 109.823 110.549 -0.726 0.007 0.636 C7 C8 #12 H83 1 1 5 0 111.874 110.549 1.325 0.024 0.636 H81 C8 #12 H82 5 1 5 0 107.296 108.836 -1.540 0.027 0.516 H81 C8 #12 H83 5 1 5 0 108.153 108.836 -0.683 0.005 0.516 H82 C8 #12 H83 5 1 5 0 107.763 108.836 -1.073 0.013 0.516 N2 C9 #13 C10 40 1 1 0 111.672 108.678 2.994 0.217 1.130 N2 C9 #13 H91 40 1 5 0 109.429 109.870 -0.441 0.003 0.719 N2 C9 #13 H92 40 1 5 0 111.200 109.870 1.330 0.028 0.719 C10 C9 #13 H91 1 1 5 0 107.271 110.549 -3.278 0.153 0.636 C10 C9 #13 H92 1 1 5 0 110.476 110.549 -0.073 0.000 0.636 H91 C9 #13 H92 5 1 5 0 106.580 108.836 -2.256 0.059 0.516 C9 C10 #14 H101 1 1 5 0 111.643 110.549 1.094 0.017 0.636 C9 C10 #14 H102 1 1 5 0 110.127 110.549 -0.422 0.002 0.636 C9 C10 #14 H103 1 1 5 0 111.092 110.549 0.543 0.004 0.636 H101 C10 #14 H102 5 1 5 0 107.559 108.836 -1.277 0.019 0.516 H101 C10 #14 H103 5 1 5 0 108.064 108.836 -0.772 0.007 0.516 H102 C10 #14 H103 5 1 5 0 108.219 108.836 -0.617 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 7.7761 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- SI1 P1 #1 C4 19 75 3 0 104.510 12.540 0.019 0.150 0.250 C4 P1 #1 SI1 3 75 19 0 104.510 12.540 0.000 0.001 0.250 P1 SI1 #2 C1 75 19 1 0 106.216 -5.417 0.019 -0.065 0.250 C1 SI1 #2 P1 1 19 75 0 106.216 -5.417 0.061 -0.209 0.250 P1 SI1 #2 C2 75 19 1 0 112.140 0.507 0.019 0.006 0.250 C2 SI1 #2 P1 1 19 75 0 112.140 0.507 0.039 0.012 0.250 P1 SI1 #2 C3 75 19 1 0 112.256 0.623 0.019 0.007 0.250 C3 SI1 #2 P1 1 19 75 0 112.256 0.623 0.038 0.015 0.250 C1 SI1 #2 C2 1 19 1 0 107.622 -5.717 0.061 -0.265 0.300 C2 SI1 #2 C1 1 19 1 0 107.622 -5.717 0.039 -0.168 0.300 C1 SI1 #2 C3 1 19 1 0 107.630 -5.709 0.061 -0.264 0.300 C3 SI1 #2 C1 1 19 1 0 107.630 -5.709 0.038 -0.162 0.300 C2 SI1 #2 C3 1 19 1 0 110.663 -2.676 0.039 -0.078 0.300 C3 SI1 #2 C2 1 19 1 0 110.663 -2.676 0.038 -0.076 0.300 C4 N1 #3 C5 3 40 1 0 117.536 -0.783 0.009 -0.005 0.300 C5 N1 #3 C4 1 40 3 0 117.536 -0.783 0.021 -0.012 0.300 C4 N1 #3 C6 3 40 1 0 116.841 -1.478 0.009 -0.010 0.300 C6 N1 #3 C4 1 40 3 0 116.841 -1.478 0.023 -0.025 0.300 C5 N1 #3 C6 1 40 1 0 111.533 -2.170 0.021 -0.034 0.300 C6 N1 #3 C5 1 40 1 0 111.533 -2.170 0.023 -0.037 0.300 C4 N2 #4 C7 3 40 1 0 118.847 0.528 0.017 0.007 0.300 C7 N2 #4 C4 1 40 3 0 118.847 0.528 0.029 0.012 0.300 C4 N2 #4 C9 3 40 1 0 118.317 -0.002 0.017 0.000 0.300 C9 N2 #4 C4 1 40 3 0 118.317 -0.002 0.029 0.000 0.300 C7 N2 #4 C9 1 40 1 0 116.808 3.105 0.029 0.068 0.300 C9 N2 #4 C7 1 40 1 0 116.808 3.105 0.029 0.067 0.300 SI1 C1 #5 H11 19 1 5 0 110.705 -2.490 0.061 -0.134 0.350 H11 C1 #5 SI1 5 1 19 0 110.705 -2.490 0.001 0.000 0.050 SI1 C1 #5 H12 19 1 5 0 110.166 -3.029 0.061 -0.164 0.350 H12 C1 #5 SI1 5 1 19 0 110.166 -3.029 0.001 0.000 0.050 SI1 C1 #5 H13 19 1 5 0 110.709 -2.486 0.061 -0.134 0.350 H13 C1 #5 SI1 5 1 19 0 110.709 -2.486 0.001 0.000 0.050 H11 C1 #5 H12 5 1 5 0 108.288 -0.548 0.001 0.000 0.115 H12 C1 #5 H11 5 1 5 0 108.288 -0.548 0.001 0.000 0.115 H11 C1 #5 H13 5 1 5 0 108.608 -0.228 0.001 0.000 0.115 H13 C1 #5 H11 5 1 5 0 108.608 -0.228 0.001 0.000 0.115 H12 C1 #5 H13 5 1 5 0 108.288 -0.548 0.001 0.000 0.115 H13 C1 #5 H12 5 1 5 0 108.288 -0.548 0.001 0.000 0.115 SI1 C2 #6 H21 19 1 5 0 111.632 -1.563 0.039 -0.054 0.350 H21 C2 #6 SI1 5 1 19 0 111.632 -1.563 0.000 0.000 0.050 SI1 C2 #6 H22 19 1 5 0 111.141 -2.054 0.039 -0.070 0.350 H22 C2 #6 SI1 5 1 19 0 111.141 -2.054 0.001 0.000 0.050 SI1 C2 #6 H23 19 1 5 0 110.339 -2.856 0.039 -0.098 0.350 H23 C2 #6 SI1 5 1 19 0 110.339 -2.856 0.002 -0.001 0.050 H21 C2 #6 H22 5 1 5 0 108.300 -0.536 0.000 0.000 0.115 H22 C2 #6 H21 5 1 5 0 108.300 -0.536 0.001 0.000 0.115 H21 C2 #6 H23 5 1 5 0 107.434 -1.402 0.000 0.000 0.115 H23 C2 #6 H21 5 1 5 0 107.434 -1.402 0.002 -0.001 0.115 H22 C2 #6 H23 5 1 5 0 107.840 -0.996 0.001 0.000 0.115 H23 C2 #6 H22 5 1 5 0 107.840 -0.996 0.002 0.000 0.115 SI1 C3 #7 H31 19 1 5 0 111.596 -1.599 0.038 -0.053 0.350 H31 C3 #7 SI1 5 1 19 0 111.596 -1.599 -0.001 0.000 0.050 SI1 C3 #7 H32 19 1 5 0 110.345 -2.850 0.038 -0.094 0.350 H32 C3 #7 SI1 5 1 19 0 110.345 -2.850 0.002 -0.001 0.050 SI1 C3 #7 H33 19 1 5 0 111.229 -1.966 0.038 -0.065 0.350 H33 C3 #7 SI1 5 1 19 0 111.229 -1.966 0.001 0.000 0.050 H31 C3 #7 H32 5 1 5 0 107.352 -1.484 -0.001 0.000 0.115 H32 C3 #7 H31 5 1 5 0 107.352 -1.484 0.002 -0.001 0.115 H31 C3 #7 H33 5 1 5 0 108.346 -0.490 -0.001 0.000 0.115 H33 C3 #7 H31 5 1 5 0 108.346 -0.490 0.001 0.000 0.115 H32 C3 #7 H33 5 1 5 0 107.813 -1.023 0.002 0.000 0.115 H33 C3 #7 H32 5 1 5 0 107.813 -1.023 0.001 0.000 0.115 P1 C4 #8 N1 75 3 40 0 125.432 3.269 0.000 0.001 0.500 N1 C4 #8 P1 40 3 75 0 125.432 3.269 0.009 0.022 0.300 P1 C4 #8 N2 75 3 40 0 120.238 -1.925 0.000 0.000 0.500 N2 C4 #8 P1 40 3 75 0 120.238 -1.925 0.017 -0.025 0.300 N1 C4 #8 N2 40 3 40 0 114.305 -2.697 0.009 -0.030 0.482 N2 C4 #8 N1 40 3 40 0 114.305 -2.697 0.017 -0.056 0.482 N1 C5 #9 H51 40 1 5 0 110.982 1.112 0.021 0.019 0.335 H51 C5 #9 N1 5 1 40 0 110.982 1.112 0.002 0.000 0.023 N1 C5 #9 H52 40 1 5 0 110.159 0.289 0.021 0.005 0.335 H52 C5 #9 N1 5 1 40 0 110.159 0.289 0.002 0.000 0.023 N1 C5 #9 H53 40 1 5 0 111.172 1.302 0.021 0.023 0.335 H53 C5 #9 N1 5 1 40 0 111.172 1.302 0.002 0.000 0.023 H51 C5 #9 H52 5 1 5 0 107.533 -1.303 0.002 -0.001 0.115 H52 C5 #9 H51 5 1 5 0 107.533 -1.303 0.002 -0.001 0.115 H51 C5 #9 H53 5 1 5 0 108.507 -0.329 0.002 0.000 0.115 H53 C5 #9 H51 5 1 5 0 108.507 -0.329 0.002 0.000 0.115 H52 C5 #9 H53 5 1 5 0 108.372 -0.464 0.002 0.000 0.115 H53 C5 #9 H52 5 1 5 0 108.372 -0.464 0.002 0.000 0.115 N1 C6 #10 H61 40 1 5 0 110.615 0.745 0.023 0.014 0.335 H61 C6 #10 N1 5 1 40 0 110.615 0.745 0.002 0.000 0.023 N1 C6 #10 H63 40 1 5 0 110.251 0.381 0.023 0.007 0.335 H63 C6 #10 N1 5 1 40 0 110.251 0.381 0.002 0.000 0.023 N1 C6 #10 H1 40 1 5 0 111.317 1.447 0.023 0.027 0.335 H1 C6 #10 N1 5 1 40 0 111.317 1.447 0.002 0.000 0.023 H61 C6 #10 H63 5 1 5 0 107.396 -1.440 0.002 -0.001 0.115 H63 C6 #10 H61 5 1 5 0 107.396 -1.440 0.002 -0.001 0.115 H61 C6 #10 H1 5 1 5 0 108.682 -0.154 0.002 0.000 0.115 H1 C6 #10 H61 5 1 5 0 108.682 -0.154 0.002 0.000 0.115 H63 C6 #10 H1 5 1 5 0 108.466 -0.370 0.002 0.000 0.115 H1 C6 #10 H63 5 1 5 0 108.466 -0.370 0.002 0.000 0.115 N2 C7 #11 C8 40 1 1 0 114.155 5.477 0.029 0.120 0.300 C8 C7 #11 N2 1 1 40 0 114.155 5.477 0.013 0.054 0.300 N2 C7 #11 H71 40 1 5 0 109.164 -0.706 0.029 -0.017 0.335 H71 C7 #11 N2 5 1 40 0 109.164 -0.706 0.003 0.000 0.023 N2 C7 #11 H72 40 1 5 0 109.915 0.045 0.029 0.001 0.335 H72 C7 #11 N2 5 1 40 0 109.915 0.045 0.003 0.000 0.023 C8 C7 #11 H71 1 1 5 0 109.475 -1.074 0.013 -0.008 0.227 H71 C7 #11 C8 5 1 1 0 109.475 -1.074 0.003 0.000 0.070 C8 C7 #11 H72 1 1 5 0 108.194 -2.355 0.013 -0.017 0.227 H72 C7 #11 C8 5 1 1 0 108.194 -2.355 0.003 -0.001 0.070 H71 C7 #11 H72 5 1 5 0 105.586 -3.250 0.003 -0.002 0.115 H72 C7 #11 H71 5 1 5 0 105.586 -3.250 0.003 -0.003 0.115 C7 C8 #12 H81 1 1 5 0 111.744 1.195 0.013 0.009 0.227 H81 C8 #12 C7 5 1 1 0 111.744 1.195 0.001 0.000 0.070 C7 C8 #12 H82 1 1 5 0 109.823 -0.726 0.013 -0.005 0.227 H82 C8 #12 C7 5 1 1 0 109.823 -0.726 0.002 0.000 0.070 C7 C8 #12 H83 1 1 5 0 111.874 1.325 0.013 0.010 0.227 H83 C8 #12 C7 5 1 1 0 111.874 1.325 0.000 0.000 0.070 H81 C8 #12 H82 5 1 5 0 107.296 -1.540 0.001 0.000 0.115 H82 C8 #12 H81 5 1 5 0 107.296 -1.540 0.002 -0.001 0.115 H81 C8 #12 H83 5 1 5 0 108.153 -0.683 0.001 0.000 0.115 H83 C8 #12 H81 5 1 5 0 108.153 -0.683 0.000 0.000 0.115 H82 C8 #12 H83 5 1 5 0 107.763 -1.073 0.002 -0.001 0.115 H83 C8 #12 H82 5 1 5 0 107.763 -1.073 0.000 0.000 0.115 N2 C9 #13 C10 40 1 1 0 111.672 2.994 0.029 0.065 0.300 C10 C9 #13 N2 1 1 40 0 111.672 2.994 0.013 0.029 0.300 N2 C9 #13 H91 40 1 5 0 109.429 -0.441 0.029 -0.011 0.335 H91 C9 #13 N2 5 1 40 0 109.429 -0.441 0.005 0.000 0.023 N2 C9 #13 H92 40 1 5 0 111.200 1.330 0.029 0.032 0.335 H92 C9 #13 N2 5 1 40 0 111.200 1.330 0.002 0.000 0.023 C10 C9 #13 H91 1 1 5 0 107.271 -3.278 0.013 -0.024 0.227 H91 C9 #13 C10 5 1 1 0 107.271 -3.278 0.005 -0.003 0.070 C10 C9 #13 H92 1 1 5 0 110.476 -0.073 0.013 -0.001 0.227 H92 C9 #13 C10 5 1 1 0 110.476 -0.073 0.002 0.000 0.070 H91 C9 #13 H92 5 1 5 0 106.580 -2.256 0.005 -0.003 0.115 H92 C9 #13 H91 5 1 5 0 106.580 -2.256 0.002 -0.001 0.115 C9 C10 #14 H101 1 1 5 0 111.643 1.094 0.013 0.008 0.227 H101 C10 #14 C9 5 1 1 0 111.643 1.094 0.001 0.000 0.070 C9 C10 #14 H102 1 1 5 0 110.127 -0.422 0.013 -0.003 0.227 H102 C10 #14 C9 5 1 1 0 110.127 -0.422 0.002 0.000 0.070 C9 C10 #14 H103 1 1 5 0 111.092 0.543 0.013 0.004 0.227 H103 C10 #14 C9 5 1 1 0 111.092 0.543 0.002 0.000 0.070 H101 C10 #14 H102 5 1 5 0 107.559 -1.277 0.001 0.000 0.115 H102 C10 #14 H101 5 1 5 0 107.559 -1.277 0.002 -0.001 0.115 H101 C10 #14 H103 5 1 5 0 108.064 -0.772 0.001 0.000 0.115 H103 C10 #14 H101 5 1 5 0 108.064 -0.772 0.002 0.000 0.115 H102 C10 #14 H103 5 1 5 0 108.219 -0.617 0.002 0.000 0.115 H103 C10 #14 H102 5 1 5 0 108.219 -0.617 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.7075 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 C5 C6 #10 3 40 1 1 37.731 -0.156 -0.005 C4 N1 C6 C5 #9 3 40 1 1 -37.456 -0.154 -0.005 C5 N1 C6 C4 #8 1 40 1 3 35.687 -0.140 -0.005 C4 N2 C7 C9 #13 3 40 1 1 24.543 -0.066 -0.005 C4 N2 C9 C7 #11 3 40 1 1 -24.412 -0.065 -0.005 C7 N2 C9 C4 #8 1 40 1 3 24.057 -0.063 -0.005 P1 C4 N1 N2 #4 75 3 40 40 -1.640 0.008 0.130 P1 C4 N2 N1 #3 75 3 40 40 1.547 0.007 0.130 N1 C4 N2 P1 #1 40 3 40 75 -1.466 0.006 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6236 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 SI1 #2 C1 #5 H11 75 19 1 5 0 -60.312 0.000 0.000 0.000 0.150 P1 SI1 #2 C1 #5 H12 75 19 1 5 0 179.941 0.000 0.000 0.000 0.150 P1 SI1 #2 C1 #5 H13 75 19 1 5 0 60.191 0.000 0.000 0.000 0.150 P1 SI1 #2 C2 #6 H21 75 19 1 5 0 73.905 0.019 0.000 0.000 0.150 P1 SI1 #2 C2 #6 H22 75 19 1 5 0 -47.126 0.016 0.000 0.000 0.150 P1 SI1 #2 C2 #6 H23 75 19 1 5 0 -166.706 0.017 0.000 0.000 0.150 P1 SI1 #2 C3 #7 H31 75 19 1 5 0 -75.780 0.024 0.000 0.000 0.150 P1 SI1 #2 C3 #7 H32 75 19 1 5 0 164.953 0.022 0.000 0.000 0.150 P1 SI1 #2 C3 #7 H33 75 19 1 5 0 45.346 0.021 0.000 0.000 0.150 P1 C4 #8 N1 #3 C5 75 3 40 1 0 -105.955 3.605 0.000 3.900 0.000 P1 C4 #8 N1 #3 C6 75 3 40 1 0 117.347 3.077 0.000 3.900 0.000 P1 C4 #8 N2 #4 C7 75 3 40 1 0 87.216 3.891 0.000 3.900 0.000 P1 C4 #8 N2 #4 C9 75 3 40 1 0 -64.630 3.184 0.000 3.900 0.000 SI1 P1 #1 C4 #8 N1 19 75 3 40 0 -0.894 0.005 0.000 19.000 0.000 SI1 P1 #1 C4 #8 N2 19 75 3 40 0 177.207 0.045 0.000 19.000 0.000 N1 C4 #8 N2 #4 C7 40 3 40 1 0 -94.482 3.876 0.000 3.900 0.000 N1 C4 #8 N2 #4 C9 40 3 40 1 0 113.673 3.271 0.000 3.900 0.000 N2 C4 #8 N1 #3 C5 40 3 40 1 0 75.845 3.667 0.000 3.900 0.000 N2 C4 #8 N1 #3 C6 40 3 40 1 0 -60.853 2.975 0.000 3.900 0.000 N2 C7 #11 C8 #12 H81 40 1 1 5 0 -64.924 0.005 0.000 0.000 0.300 N2 C7 #11 C8 #12 H82 40 1 1 5 0 176.128 0.003 0.000 0.000 0.300 N2 C7 #11 C8 #12 H83 40 1 1 5 0 56.513 0.002 0.000 0.000 0.300 N2 C9 #13 C10 #14 H101 40 1 1 5 0 -67.504 0.011 0.000 0.000 0.300 N2 C9 #13 C10 #14 H102 40 1 1 5 0 173.083 0.010 0.000 0.000 0.300 N2 C9 #13 C10 #14 H103 40 1 1 5 0 53.200 0.009 0.000 0.000 0.300 C1 SI1 #2 P1 #1 C4 1 19 75 3 0 -176.411 0.000 0.000 0.000 0.000 C1 SI1 #2 C2 #6 H21 1 19 1 5 0 -169.635 0.011 0.000 0.000 0.150 C1 SI1 #2 C2 #6 H22 1 19 1 5 0 69.335 0.009 0.000 0.000 0.150 C1 SI1 #2 C2 #6 H23 1 19 1 5 0 -50.246 0.010 0.000 0.000 0.150 C1 SI1 #2 C3 #7 H31 1 19 1 5 0 167.689 0.015 0.000 0.000 0.150 C1 SI1 #2 C3 #7 H32 1 19 1 5 0 48.423 0.013 0.000 0.000 0.150 C1 SI1 #2 C3 #7 H33 1 19 1 5 0 -71.184 0.012 0.000 0.000 0.150 C2 SI1 #2 P1 #1 C4 1 19 75 3 0 -59.107 0.000 0.000 0.000 0.000 C2 SI1 #2 C1 #5 H11 1 19 1 5 0 179.411 0.000 0.000 0.000 0.150 C2 SI1 #2 C1 #5 H12 1 19 1 5 0 59.663 0.000 0.000 0.000 0.150 C2 SI1 #2 C1 #5 H13 1 19 1 5 0 -60.086 0.000 0.000 0.000 0.150 C2 SI1 #2 C3 #7 H31 1 19 1 5 0 50.344 0.009 0.000 0.000 0.150 C2 SI1 #2 C3 #7 H32 1 19 1 5 0 -68.923 0.008 0.000 0.000 0.150 C2 SI1 #2 C3 #7 H33 1 19 1 5 0 171.470 0.007 0.000 0.000 0.150 C3 SI1 #2 P1 #1 C4 1 19 75 3 0 66.213 0.000 0.000 0.000 0.000 C3 SI1 #2 C1 #5 H11 1 19 1 5 0 60.106 0.000 0.000 0.000 0.150 C3 SI1 #2 C1 #5 H12 1 19 1 5 0 -59.641 0.000 0.000 0.000 0.150 C3 SI1 #2 C1 #5 H13 1 19 1 5 0 -179.391 0.000 0.000 0.000 0.150 C3 SI1 #2 C2 #6 H21 1 19 1 5 0 -52.284 0.006 0.000 0.000 0.150 C3 SI1 #2 C2 #6 H22 1 19 1 5 0 -173.315 0.005 0.000 0.000 0.150 C3 SI1 #2 C2 #6 H23 1 19 1 5 0 67.105 0.005 0.000 0.000 0.150 C4 N1 #3 C5 #9 H51 3 40 1 5 0 42.572 0.049 0.000 0.000 0.250 C4 N1 #3 C5 #9 H52 3 40 1 5 0 161.551 0.054 0.000 0.000 0.250 C4 N1 #3 C5 #9 H53 3 40 1 5 0 -78.300 0.053 0.000 0.000 0.250 C4 N1 #3 C6 #10 H61 3 40 1 5 0 -46.012 0.032 0.000 0.000 0.250 C4 N1 #3 C6 #10 H63 3 40 1 5 0 -164.650 0.038 0.000 0.000 0.250 C4 N1 #3 C6 #10 H1 3 40 1 5 0 74.928 0.036 0.000 0.000 0.250 C4 N2 #4 C7 #11 C8 3 40 1 1 0 -96.546 0.167 0.000 0.000 0.250 C4 N2 #4 C7 #11 H71 3 40 1 5 0 140.588 0.184 0.000 0.000 0.250 C4 N2 #4 C7 #11 H72 3 40 1 5 0 25.220 0.156 0.000 0.000 0.250 C4 N2 #4 C9 #13 C10 3 40 1 1 0 -144.366 0.161 0.000 0.000 0.250 C4 N2 #4 C9 #13 H91 3 40 1 5 0 -25.751 0.153 0.000 0.000 0.250 C4 N2 #4 C9 #13 H92 3 40 1 5 0 91.723 0.136 0.000 0.000 0.250 C5 N1 #3 C6 #10 H61 1 40 1 5 0 174.815 0.005 0.000 0.000 0.250 C5 N1 #3 C6 #10 H63 1 40 1 5 0 56.178 0.002 0.000 0.000 0.250 C5 N1 #3 C6 #10 H1 1 40 1 5 0 -64.244 0.003 0.000 0.000 0.250 C6 N1 #3 C5 #9 H51 1 40 1 5 0 -178.566 0.000 0.000 0.000 0.250 C6 N1 #3 C5 #9 H52 1 40 1 5 0 -59.587 0.000 0.000 0.000 0.250 C6 N1 #3 C5 #9 H53 1 40 1 5 0 60.562 0.000 0.000 0.000 0.250 C7 N2 #4 C9 #13 C10 1 40 1 1 0 63.219 0.002 0.000 0.000 0.250 C7 N2 #4 C9 #13 H91 1 40 1 5 0 -178.166 0.001 0.000 0.000 0.250 C7 N2 #4 C9 #13 H92 1 40 1 5 0 -60.691 0.000 0.000 0.000 0.250 C8 C7 #11 N2 #4 C9 1 1 40 1 0 55.718 0.003 0.000 0.000 0.250 C9 N2 #4 C7 #11 H71 1 40 1 5 0 -67.148 0.009 0.000 0.000 0.250 C9 N2 #4 C7 #11 H72 1 40 1 5 0 177.484 0.001 0.000 0.000 0.250 H71 C7 #11 C8 #12 H81 5 1 1 5 0 57.772 -0.773 0.284 -1.386 0.314 H71 C7 #11 C8 #12 H82 5 1 1 5 0 -61.175 -0.853 0.284 -1.386 0.314 H71 C7 #11 C8 #12 H83 5 1 1 5 0 179.209 0.000 0.284 -1.386 0.314 H72 C7 #11 C8 #12 H81 5 1 1 5 0 172.368 -0.011 0.284 -1.386 0.314 H72 C7 #11 C8 #12 H82 5 1 1 5 0 53.420 -0.658 0.284 -1.386 0.314 H72 C7 #11 C8 #12 H83 5 1 1 5 0 -66.195 -0.953 0.284 -1.386 0.314 H91 C9 #13 C10 #14 H101 5 1 1 5 0 172.602 -0.010 0.284 -1.386 0.314 H91 C9 #13 C10 #14 H102 5 1 1 5 0 53.190 -0.651 0.284 -1.386 0.314 H91 C9 #13 C10 #14 H103 5 1 1 5 0 -66.694 -0.961 0.284 -1.386 0.314 H92 C9 #13 C10 #14 H101 5 1 1 5 0 56.812 -0.749 0.284 -1.386 0.314 H92 C9 #13 C10 #14 H102 5 1 1 5 0 -62.600 -0.884 0.284 -1.386 0.314 H92 C9 #13 C10 #14 H103 5 1 1 5 0 177.516 -0.001 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 22.6089 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -64.061 15.926 52.961 -37.035 -102.596 22.609 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 SI1 #2 3.247 2.539 4.249 -1.710 -35.162 4.477 0.107 N2 #4 SI1 #2 4.493 -0.107 0.102 -0.209 -25.513 4.477 0.107 C2 #6 N1 #3 3.433 0.026 0.355 -0.328 6.050 3.914 0.070 C3 #7 N1 #3 3.567 -0.033 0.224 -0.256 5.826 3.914 0.070 C4 #8 C2 #6 3.769 -0.060 0.127 -0.188 -1.824 3.961 0.068 C4 #8 C3 #7 3.854 -0.066 0.096 -0.162 -1.784 3.961 0.068 C5 #9 P1 #1 3.731 0.182 0.846 -0.663 -14.499 4.393 0.115 C5 #9 SI1 #2 4.032 -0.022 0.409 -0.431 17.731 4.490 0.107 C5 #9 N2 #4 3.065 0.590 1.273 -0.683 -23.263 3.914 0.070 C5 #9 C2 #6 4.439 -0.048 0.014 -0.062 -2.198 3.938 0.068 C5 #9 C3 #7 3.636 -0.044 0.184 -0.228 -2.677 3.938 0.068 C6 #10 P1 #1 3.813 0.081 0.657 -0.576 -14.192 4.393 0.115 C6 #10 SI1 #2 4.194 -0.081 0.252 -0.334 17.052 4.490 0.107 C6 #10 N2 #4 2.921 1.163 2.093 -0.930 -24.391 3.914 0.070 C6 #10 C2 #6 3.716 -0.057 0.141 -0.198 -2.620 3.938 0.068 C7 #11 P1 #1 3.526 0.645 1.601 -0.956 -15.333 4.393 0.115 C7 #11 SI1 #2 5.367 -0.056 0.010 -0.066 13.361 4.490 0.107 C7 #11 N1 #3 3.258 0.190 0.650 -0.461 -21.904 3.914 0.070 C7 #11 C5 #9 3.390 0.068 0.428 -0.359 13.151 3.938 0.068 C7 #11 C6 #10 4.053 -0.065 0.047 -0.112 11.026 3.938 0.068 C8 #12 P1 #1 3.797 0.098 0.691 -0.593 0.000 4.393 0.115 C8 #12 N1 #3 4.475 -0.046 0.012 -0.058 0.000 3.914 0.070 C8 #12 C4 #8 3.383 0.091 0.470 -0.378 0.000 3.961 0.068 C9 #13 P1 #1 3.304 1.722 3.173 -1.451 -16.347 4.393 0.115 C9 #13 SI1 #2 5.226 -0.064 0.015 -0.079 13.717 4.490 0.107 C9 #13 N1 #3 3.409 0.041 0.385 -0.343 -20.947 3.914 0.070 C9 #13 C5 #9 4.402 -0.049 0.016 -0.065 10.162 3.938 0.068 C9 #13 C6 #10 3.536 -0.014 0.260 -0.274 12.617 3.938 0.068 C9 #13 C8 #12 3.039 0.713 1.441 -0.728 0.000 3.938 0.068 C10 #14 P1 #1 4.785 -0.093 0.038 -0.131 0.000 4.393 0.115 C10 #14 N1 #3 4.317 -0.054 0.020 -0.073 0.000 3.914 0.070 C10 #14 C4 #8 3.682 -0.048 0.170 -0.218 0.000 3.961 0.068 C10 #14 C6 #10 4.091 -0.064 0.041 -0.106 0.000 3.938 0.068 C10 #14 C7 #11 3.058 0.648 1.346 -0.698 0.000 3.938 0.068 C10 #14 C8 #12 3.680 -0.052 0.159 -0.211 0.000 3.938 0.068 H11 #15 P1 #1 3.457 0.116 0.369 -0.253 0.000 4.182 0.037 H11 #15 C3 #7 3.239 -0.007 0.105 -0.112 0.000 3.599 0.028 H12 #16 P1 #1 4.303 -0.035 0.025 -0.061 0.000 4.182 0.037 H12 #16 C2 #6 3.227 -0.005 0.109 -0.114 0.000 3.599 0.028 H12 #16 C3 #7 3.226 -0.005 0.110 -0.114 0.000 3.599 0.028 H13 #17 P1 #1 3.456 0.117 0.370 -0.253 0.000 4.182 0.037 H13 #17 C2 #6 3.239 -0.007 0.104 -0.112 0.000 3.599 0.028 H21 #18 P1 #1 3.729 -0.002 0.153 -0.155 0.000 4.182 0.037 H21 #18 N1 #3 2.866 0.161 0.405 -0.244 0.000 3.563 0.030 H21 #18 C3 #7 3.241 -0.007 0.104 -0.111 0.000 3.599 0.028 H21 #18 C4 #8 3.568 -0.027 0.035 -0.062 0.000 3.633 0.027 H21 #18 C5 #9 3.785 -0.026 0.015 -0.040 0.000 3.599 0.028 H21 #18 C6 #10 2.915 0.134 0.354 -0.221 0.000 3.599 0.028 H22 #19 P1 #1 3.485 0.096 0.336 -0.240 0.000 4.182 0.037 H22 #19 N1 #3 3.802 -0.026 0.013 -0.039 0.000 3.563 0.030 H22 #19 C1 #5 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028 H22 #19 C4 #8 3.910 -0.023 0.011 -0.034 0.000 3.633 0.027 H22 #19 C6 #10 3.860 -0.024 0.011 -0.035 0.000 3.599 0.028 H23 #20 P1 #1 4.372 -0.034 0.021 -0.055 0.000 4.182 0.037 H23 #20 C1 #5 3.146 0.013 0.148 -0.135 0.000 3.599 0.028 H23 #20 C3 #7 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H23 #20 H12 #16 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022 H31 #21 P1 #1 3.748 -0.006 0.144 -0.150 0.000 4.182 0.037 H31 #21 N1 #3 3.038 0.042 0.210 -0.168 0.000 3.563 0.030 H31 #21 C2 #6 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028 H31 #21 C4 #8 3.677 -0.027 0.024 -0.051 0.000 3.633 0.027 H31 #21 C5 #9 2.839 0.211 0.473 -0.262 0.000 3.599 0.028 H31 #21 H21 #18 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022 H32 #22 P1 #1 4.369 -0.034 0.021 -0.055 0.000 4.182 0.037 H32 #22 C1 #5 3.131 0.017 0.156 -0.139 0.000 3.599 0.028 H32 #22 C2 #6 3.358 -0.021 0.067 -0.088 0.000 3.599 0.028 H32 #22 H12 #16 2.942 -0.022 0.024 -0.046 0.000 2.970 0.022 H33 #23 P1 #1 3.475 0.103 0.347 -0.244 0.000 4.182 0.037 H33 #23 C1 #5 3.339 -0.020 0.072 -0.092 0.000 3.599 0.028 H33 #23 C5 #9 3.846 -0.024 0.012 -0.036 0.000 3.599 0.028 H51 #24 P1 #1 3.556 0.056 0.267 -0.211 0.000 4.182 0.037 H51 #24 SI1 #2 3.849 -0.006 0.129 -0.135 0.000 4.290 0.033 H51 #24 N2 #4 3.333 -0.023 0.069 -0.092 0.000 3.563 0.030 H51 #24 C3 #7 3.157 0.010 0.142 -0.132 0.000 3.599 0.028 H51 #24 C4 #8 2.633 0.657 1.097 -0.441 0.000 3.633 0.027 H51 #24 C6 #10 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028 H51 #24 C7 #11 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028 H51 #24 H31 #21 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H51 #24 H33 #23 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022 H52 #25 P1 #1 4.494 -0.031 0.014 -0.046 0.000 4.182 0.037 H52 #25 SI1 #2 4.283 -0.033 0.034 -0.067 0.000 4.290 0.033 H52 #25 C3 #7 3.634 -0.028 0.025 -0.053 0.000 3.599 0.028 H52 #25 C4 #8 3.331 -0.015 0.081 -0.097 0.000 3.633 0.027 H52 #25 C6 #10 2.680 0.481 0.860 -0.379 0.000 3.599 0.028 H52 #25 H31 #21 2.634 0.001 0.096 -0.094 0.000 2.970 0.022 H53 #26 P1 #1 4.393 -0.034 0.019 -0.053 0.000 4.182 0.037 H53 #26 N2 #4 3.003 0.059 0.239 -0.181 0.000 3.563 0.030 H53 #26 C4 #8 2.878 0.193 0.442 -0.249 0.000 3.633 0.027 H53 #26 C6 #10 2.702 0.430 0.789 -0.359 0.000 3.599 0.028 H53 #26 C7 #11 3.054 0.046 0.210 -0.163 0.000 3.599 0.028 H61 #27 P1 #1 3.703 0.004 0.166 -0.162 0.000 4.182 0.037 H61 #27 SI1 #2 4.103 -0.031 0.059 -0.089 0.000 4.290 0.033 H61 #27 N2 #4 3.142 0.006 0.141 -0.135 0.000 3.563 0.030 H61 #27 C2 #6 3.365 -0.022 0.066 -0.087 0.000 3.599 0.028 H61 #27 C4 #8 2.636 0.647 1.084 -0.437 0.000 3.633 0.027 H61 #27 C5 #9 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028 H61 #27 C9 #13 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H61 #27 H21 #18 2.724 -0.012 0.064 -0.076 0.000 2.970 0.022 H63 #28 P1 #1 4.587 -0.029 0.011 -0.040 0.000 4.182 0.037 H63 #28 SI1 #2 4.477 -0.031 0.019 -0.050 0.000 4.290 0.033 H63 #28 C2 #6 3.722 -0.027 0.018 -0.045 0.000 3.599 0.028 H63 #28 C4 #8 3.333 -0.015 0.081 -0.096 0.000 3.633 0.027 H63 #28 C5 #9 2.655 0.540 0.942 -0.402 0.000 3.599 0.028 H63 #28 H21 #18 2.719 -0.012 0.065 -0.077 0.000 2.970 0.022 H63 #28 H52 #25 2.438 0.079 0.234 -0.155 0.000 2.970 0.022 H63 #28 H53 #26 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022 H71 #29 P1 #1 4.535 -0.030 0.013 -0.043 0.000 4.182 0.037 H71 #29 N1 #3 3.825 -0.025 0.012 -0.037 0.000 3.563 0.030 H71 #29 C4 #8 3.280 -0.009 0.098 -0.107 0.000 3.633 0.027 H71 #29 C5 #9 3.814 -0.025 0.013 -0.038 0.000 3.599 0.028 H71 #29 C9 #13 2.828 0.225 0.493 -0.268 0.000 3.599 0.028 H71 #29 C10 #14 2.787 0.280 0.574 -0.294 0.000 3.599 0.028 H72 #30 P1 #1 3.613 0.032 0.222 -0.190 0.000 4.182 0.037 H72 #30 N1 #3 3.079 0.026 0.179 -0.154 0.000 3.563 0.030 H72 #30 C4 #8 2.571 0.860 1.372 -0.512 0.000 3.633 0.027 H72 #30 C5 #9 2.787 0.280 0.574 -0.294 0.000 3.599 0.028 H72 #30 C9 #13 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028 H72 #30 H51 #24 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H72 #30 H53 #26 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H81 #31 P1 #1 4.282 -0.036 0.027 -0.063 0.000 4.182 0.037 H81 #31 N2 #4 2.843 0.184 0.441 -0.257 0.000 3.563 0.030 H81 #31 C4 #8 3.908 -0.023 0.011 -0.034 0.000 3.633 0.027 H81 #31 C9 #13 2.807 0.252 0.533 -0.281 0.000 3.599 0.028 H81 #31 C10 #14 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028 H81 #31 H71 #29 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H81 #31 H72 #30 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H82 #32 N2 #4 3.445 -0.028 0.046 -0.074 0.000 3.563 0.030 H82 #32 H71 #29 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H82 #32 H72 #30 2.421 0.091 0.254 -0.163 0.000 2.970 0.022 H83 #33 P1 #1 3.161 0.515 0.965 -0.450 0.000 4.182 0.037 H83 #33 N2 #4 2.783 0.261 0.556 -0.295 0.000 3.563 0.030 H83 #33 C4 #8 3.244 -0.002 0.112 -0.115 0.000 3.633 0.027 H83 #33 C9 #13 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H83 #33 H71 #29 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H83 #33 H72 #30 2.533 0.030 0.152 -0.122 0.000 2.970 0.022 H91 #34 P1 #1 3.243 0.358 0.739 -0.381 0.000 4.182 0.037 H91 #34 N1 #3 3.333 -0.023 0.069 -0.092 0.000 3.563 0.030 H91 #34 C4 #8 2.554 0.926 1.460 -0.534 0.000 3.633 0.027 H91 #34 C6 #10 3.192 0.002 0.124 -0.123 0.000 3.599 0.028 H91 #34 C7 #11 3.436 -0.026 0.051 -0.076 0.000 3.599 0.028 H91 #34 H61 #27 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022 H92 #35 P1 #1 3.332 0.234 0.554 -0.321 0.000 4.182 0.037 H92 #35 C4 #8 3.001 0.089 0.279 -0.190 0.000 3.633 0.027 H92 #35 C7 #11 2.809 0.249 0.528 -0.280 0.000 3.599 0.028 H92 #35 C8 #12 2.744 0.349 0.675 -0.325 0.000 3.599 0.028 H92 #35 H81 #31 2.276 0.250 0.492 -0.242 0.000 2.970 0.022 H92 #35 H83 #33 2.883 -0.021 0.031 -0.052 0.000 2.970 0.022 H101 #36 N2 #4 2.818 0.214 0.486 -0.272 0.000 3.563 0.030 H101 #36 C7 #11 2.836 0.214 0.477 -0.263 0.000 3.599 0.028 H101 #36 C8 #12 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028 H101 #36 H71 #29 2.321 0.187 0.400 -0.213 0.000 2.970 0.022 H101 #36 H81 #31 2.708 -0.010 0.068 -0.079 0.000 2.970 0.022 H101 #36 H91 #34 3.051 -0.021 0.015 -0.036 0.000 2.970 0.022 H101 #36 H92 #35 2.504 0.042 0.173 -0.131 0.000 2.970 0.022 H102 #37 N2 #4 3.420 -0.028 0.050 -0.078 0.000 3.563 0.030 H102 #37 H91 #34 2.410 0.099 0.267 -0.168 0.000 2.970 0.022 H102 #37 H92 #35 2.518 0.036 0.162 -0.126 0.000 2.970 0.022 H103 #38 N2 #4 2.701 0.402 0.760 -0.358 0.000 3.563 0.030 H103 #38 C4 #8 3.763 -0.026 0.017 -0.044 0.000 3.633 0.027 H103 #38 C6 #10 3.540 -0.028 0.035 -0.063 0.000 3.599 0.028 H103 #38 C7 #11 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028 H103 #38 H71 #29 2.915 -0.021 0.027 -0.049 0.000 2.970 0.022 H103 #38 H91 #34 2.513 0.038 0.166 -0.128 0.000 2.970 0.022 H103 #38 H92 #35 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H1 #39 P1 #1 4.437 -0.033 0.017 -0.050 0.000 4.182 0.037 H1 #39 N2 #4 2.814 0.220 0.495 -0.275 0.000 3.563 0.030 H1 #39 C4 #8 2.846 0.230 0.498 -0.267 0.000 3.633 0.027 H1 #39 C5 #9 2.734 0.367 0.700 -0.333 0.000 3.599 0.028 H1 #39 C7 #11 3.778 -0.026 0.015 -0.041 0.000 3.599 0.028 H1 #39 C9 #13 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028 H1 #39 C10 #14 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H1 #39 H52 #25 3.105 -0.020 0.012 -0.032 0.000 2.970 0.022 H1 #39 H53 #26 2.552 0.024 0.139 -0.116 0.000 2.970 0.022 H1 #39 H103 #38 2.726 -0.012 0.063 -0.075 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,3-DIMETHYL-1-PHENYL-5-THIOPYRAZOLONE 981051409 New Structure Name/Conformational Index: DARXID RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C N1 #2 NC=S N2 #3 NC=C C1 #4 C=SN C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR C11 #9 CB C21 #10 CB C31 #11 CB C41 #12 CB C51 #13 CB C61 #14 CB H2 #15 HC H14 #16 HC H24 #17 HC H34 #18 HC H15 #19 HC H25 #20 HC H35 #21 HC H21 #22 HC H31 #23 HC H41 #24 HC H51 #25 HC H61 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 N1 #2 10 N2 #3 40 C1 #4 3 C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 1 C11 #9 37 C21 #10 37 C31 #11 37 C41 #12 37 C51 #13 37 C61 #14 37 H2 #15 5 H14 #16 5 H24 #17 5 H34 #18 5 H15 #19 5 H25 #20 5 H35 #21 5 H21 #22 5 H31 #23 5 H41 #24 5 H51 #25 5 H61 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C11 #9 0.000 C21 #10 0.000 C31 #11 0.000 C41 #12 0.000 C51 #13 0.000 C61 #14 0.000 H2 #15 0.000 H14 #16 0.000 H24 #17 0.000 H34 #18 0.000 H15 #19 0.000 H25 #20 0.000 H35 #21 0.000 H21 #22 0.000 H31 #23 0.000 H41 #24 0.000 H51 #25 0.000 H61 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 N1 #2 -0.157 N2 #3 -0.489 C1 #4 0.426 C2 #5 -0.136 C3 #6 -0.038 C4 #7 0.138 C5 #8 0.369 C11 #9 0.117 C21 #10 -0.150 C31 #11 -0.150 C41 #12 -0.150 C51 #13 -0.150 C61 #14 -0.150 H2 #15 0.150 H14 #16 0.000 H24 #17 0.000 H34 #18 0.000 H15 #19 0.000 H25 #20 0.000 H35 #21 0.000 H21 #22 0.150 H31 #23 0.150 H41 #24 0.150 H51 #25 0.150 H61 #26 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 66.08695 Bond Stretching 3.65706 Angle Bending 15.21507 Out-of-Plane Bending -1.36200 Stretch-Bend -0.18697 Bond Torsion Rotatable Bonds 7.48124 Ring Bonds 6.80545 Total Torsion 14.28669 Nonbonded vdW Repulsion 55.25998 vdW Attraction -29.39897 Net vdW 25.86100 Electrostatic 8.61610 RMS gradient = 2.35E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #4 16 3 0 1.672 1.665 0.007 0.014 4.735 N1 #2 N2 #3 10 40 0 1.432 1.382 0.050 0.620 3.841 N1 #2 C1 #4 10 3 0 1.413 1.369 0.044 0.746 5.829 N1 #2 C11 #9 10 37 0 1.424 1.395 0.029 0.319 5.482 N2 #3 C3 #6 40 2 0 1.394 1.370 0.024 0.248 6.110 N2 #3 C5 #8 40 1 0 1.470 1.446 0.024 0.197 4.922 C1 #4 C2 #5 3 2 1 1.487 1.468 0.019 0.115 4.565 C2 #5 C3 #6 2 2 0 1.338 1.333 0.005 0.016 9.505 C2 #5 H2 #15 2 5 0 1.076 1.083 -0.007 0.020 5.170 C3 #6 C4 #7 2 1 0 1.492 1.482 0.010 0.030 4.539 C4 #7 H14 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #7 H24 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #7 H34 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #8 H15 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #8 H25 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #8 H35 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #9 C21 #10 37 37 0 1.404 1.374 0.030 0.345 5.573 C11 #9 C61 #14 37 37 0 1.400 1.374 0.026 0.258 5.573 C21 #10 C31 #11 37 37 0 1.398 1.374 0.024 0.220 5.573 C21 #10 H21 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C31 #11 C41 #12 37 37 0 1.392 1.374 0.018 0.120 5.573 C31 #11 H31 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C41 #12 C51 #13 37 37 0 1.392 1.374 0.018 0.128 5.573 C41 #12 H41 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C51 #13 C61 #14 37 37 0 1.399 1.374 0.025 0.238 5.573 C51 #13 H51 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C61 #14 H61 #26 37 5 0 1.086 1.084 0.002 0.001 5.306 TOTAL BOND STRAIN ENERGY = 3.6571 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #2 C1 40 10 3 0 108.126 113.680 -5.554 0.854 1.216 N2 N1 #2 C11 40 10 37 0 119.154 112.412 6.742 1.170 1.232 C1 N1 #2 C11 3 10 37 0 126.688 118.596 8.092 1.385 1.023 N1 N2 #3 C3 10 40 2 0 106.257 117.260 -11.003 3.264 1.142 N1 N2 #3 C5 10 40 1 0 114.018 111.320 2.698 0.193 1.232 C3 N2 #3 C5 2 40 1 0 119.174 118.873 0.301 0.002 0.998 S1 C1 #4 N1 16 3 10 0 130.811 123.150 7.661 1.224 1.005 S1 C1 #4 C2 16 3 2 1 122.817 124.850 -2.033 0.081 0.881 N1 C1 #4 C2 10 3 2 1 106.314 111.721 -5.407 0.693 1.042 C1 C2 #5 C3 3 2 2 1 106.298 111.297 -4.999 0.309 0.545 C1 C2 #5 H2 3 2 5 1 125.089 117.291 7.798 0.614 0.487 C3 C2 #5 H2 2 2 5 0 128.608 121.004 7.604 0.642 0.535 N2 C3 #6 C2 40 2 2 0 112.949 126.830 -13.881 3.582 0.773 N2 C3 #6 C4 40 2 1 0 121.955 118.515 3.440 0.249 0.982 C2 C3 #6 C4 2 2 1 0 125.096 122.141 2.955 0.126 0.672 C3 C4 #7 H14 2 1 5 0 110.395 110.292 0.103 0.000 0.632 C3 C4 #7 H24 2 1 5 0 110.805 110.292 0.513 0.004 0.632 C3 C4 #7 H34 2 1 5 0 111.494 110.292 1.202 0.020 0.632 H14 C4 #7 H24 5 1 5 0 108.589 108.836 -0.247 0.001 0.516 H14 C4 #7 H34 5 1 5 0 107.710 108.836 -1.126 0.014 0.516 H24 C4 #7 H34 5 1 5 0 107.726 108.836 -1.110 0.014 0.516 N2 C5 #8 H15 40 1 5 0 110.306 109.870 0.436 0.003 0.719 N2 C5 #8 H25 40 1 5 0 111.876 109.870 2.006 0.063 0.719 N2 C5 #8 H35 40 1 5 0 110.775 109.870 0.905 0.013 0.719 H15 C5 #8 H25 5 1 5 0 106.922 108.836 -1.914 0.042 0.516 H15 C5 #8 H35 5 1 5 0 108.613 108.836 -0.223 0.001 0.516 H25 C5 #8 H35 5 1 5 0 108.210 108.836 -0.626 0.004 0.516 N1 C11 #9 C21 10 37 37 0 120.711 117.918 2.793 0.172 1.025 N1 C11 #9 C61 10 37 37 0 121.184 117.918 3.266 0.234 1.025 C21 C11 #9 C61 37 37 37 0 118.078 119.977 -1.899 0.054 0.669 C11 C21 #10 C31 37 37 37 0 121.094 119.977 1.117 0.018 0.669 C11 C21 #10 H21 37 37 5 0 120.326 120.571 -0.245 0.001 0.563 C31 C21 #10 H21 37 37 5 0 118.551 120.571 -2.020 0.051 0.563 C21 C31 #11 C41 37 37 37 0 119.980 119.977 0.003 0.000 0.669 C21 C31 #11 H31 37 37 5 0 119.917 120.571 -0.654 0.005 0.563 C41 C31 #11 H31 37 37 5 0 120.102 120.571 -0.469 0.003 0.563 C31 C41 #12 C51 37 37 37 0 119.724 119.977 -0.253 0.001 0.669 C31 C41 #12 H41 37 37 5 0 120.173 120.571 -0.398 0.002 0.563 C51 C41 #12 H41 37 37 5 0 120.104 120.571 -0.467 0.003 0.563 C41 C51 #13 C61 37 37 37 0 120.183 119.977 0.206 0.001 0.669 C41 C51 #13 H51 37 37 5 0 120.062 120.571 -0.509 0.003 0.563 C61 C51 #13 H51 37 37 5 0 119.754 120.571 -0.817 0.008 0.563 C11 C61 #14 C51 37 37 37 0 120.932 119.977 0.955 0.013 0.669 C11 C61 #14 H61 37 37 5 0 120.969 120.571 0.398 0.002 0.563 C51 C61 #14 H61 37 37 5 0 118.060 120.571 -2.511 0.079 0.563 TOTAL ANGLE STRAIN ENERGY = 15.2151 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #2 C1 40 10 3 0 108.126 -5.554 0.050 -0.208 0.300 C1 N1 #2 N2 3 10 40 0 108.126 -5.554 0.044 -0.184 0.300 N2 N1 #2 C11 40 10 37 0 119.154 6.742 0.050 0.253 0.300 C11 N1 #2 N2 37 10 40 0 119.154 6.742 0.029 0.149 0.300 C1 N1 #2 C11 3 10 37 0 126.688 8.092 0.044 0.269 0.300 C11 N1 #2 C1 37 10 3 0 126.688 8.092 0.029 0.179 0.300 N1 N2 #3 C3 10 40 2 0 106.257 -11.003 0.050 -0.413 0.300 C3 N2 #3 N1 2 40 10 0 106.257 -11.003 0.024 -0.202 0.300 N1 N2 #3 C5 10 40 1 0 114.018 2.698 0.050 0.101 0.300 C5 N2 #3 N1 1 40 10 0 114.018 2.698 0.024 0.049 0.300 C3 N2 #3 C5 2 40 1 0 119.174 0.301 0.024 0.006 0.300 C5 N2 #3 C3 1 40 2 0 119.174 0.301 0.024 0.005 0.300 S1 C1 #4 N1 16 3 10 0 130.811 7.661 0.007 0.063 0.500 N1 C1 #4 S1 10 3 16 0 130.811 7.661 0.044 0.254 0.300 S1 C1 #4 C2 16 3 2 1 122.817 -2.033 0.007 -0.017 0.500 C2 C1 #4 S1 2 3 16 1 122.817 -2.033 0.019 -0.029 0.300 N1 C1 #4 C2 10 3 2 1 106.314 -5.407 0.044 -0.359 0.600 C2 C1 #4 N1 2 3 10 1 106.314 -5.407 0.019 -0.077 0.298 C1 C2 #5 C3 3 2 2 2 106.298 -4.999 0.019 -0.027 0.112 C3 C2 #5 C1 2 2 3 2 106.298 -4.999 0.005 -0.010 0.155 C1 C2 #5 H2 3 2 5 1 125.089 7.798 0.019 0.098 0.264 H2 C2 #5 C1 5 2 3 1 125.089 7.798 -0.007 -0.022 0.156 C3 C2 #5 H2 2 2 5 0 128.608 7.604 0.005 0.019 0.207 H2 C2 #5 C3 5 2 2 0 128.608 7.604 -0.007 -0.022 0.157 N2 C3 #6 C2 40 2 2 0 112.949 -13.881 0.024 -0.331 0.390 C2 C3 #6 N2 2 2 40 0 112.949 -13.881 0.005 -0.050 0.289 N2 C3 #6 C4 40 2 1 0 121.955 3.440 0.024 0.063 0.300 C4 C3 #6 N2 1 2 40 0 121.955 3.440 0.010 0.025 0.300 C2 C3 #6 C4 2 2 1 0 125.096 2.955 0.005 0.008 0.207 C4 C3 #6 C2 1 2 2 0 125.096 2.955 0.010 0.015 0.203 C3 C4 #7 H14 2 1 5 0 110.395 0.103 0.010 0.001 0.234 H14 C4 #7 C3 5 1 2 0 110.395 0.103 0.002 0.000 0.088 C3 C4 #7 H24 2 1 5 0 110.805 0.513 0.010 0.003 0.234 H24 C4 #7 C3 5 1 2 0 110.805 0.513 0.001 0.000 0.088 C3 C4 #7 H34 2 1 5 0 111.494 1.202 0.010 0.007 0.234 H34 C4 #7 C3 5 1 2 0 111.494 1.202 0.002 0.001 0.088 H14 C4 #7 H24 5 1 5 0 108.589 -0.247 0.002 0.000 0.115 H24 C4 #7 H14 5 1 5 0 108.589 -0.247 0.001 0.000 0.115 H14 C4 #7 H34 5 1 5 0 107.710 -1.126 0.002 -0.001 0.115 H34 C4 #7 H14 5 1 5 0 107.710 -1.126 0.002 -0.001 0.115 H24 C4 #7 H34 5 1 5 0 107.726 -1.110 0.001 0.000 0.115 H34 C4 #7 H24 5 1 5 0 107.726 -1.110 0.002 -0.001 0.115 N2 C5 #8 H15 40 1 5 0 110.306 0.436 0.024 0.009 0.335 H15 C5 #8 N2 5 1 40 0 110.306 0.436 0.002 0.000 0.023 N2 C5 #8 H25 40 1 5 0 111.876 2.006 0.024 0.041 0.335 H25 C5 #8 N2 5 1 40 0 111.876 2.006 0.001 0.000 0.023 N2 C5 #8 H35 40 1 5 0 110.775 0.905 0.024 0.018 0.335 H35 C5 #8 N2 5 1 40 0 110.775 0.905 0.003 0.000 0.023 H15 C5 #8 H25 5 1 5 0 106.922 -1.914 0.002 -0.001 0.115 H25 C5 #8 H15 5 1 5 0 106.922 -1.914 0.001 -0.001 0.115 H15 C5 #8 H35 5 1 5 0 108.613 -0.223 0.002 0.000 0.115 H35 C5 #8 H15 5 1 5 0 108.613 -0.223 0.003 0.000 0.115 H25 C5 #8 H35 5 1 5 0 108.210 -0.626 0.001 0.000 0.115 H35 C5 #8 H25 5 1 5 0 108.210 -0.626 0.003 -0.001 0.115 N1 C11 #9 C21 10 37 37 0 120.711 2.793 0.029 0.062 0.300 C21 C11 #9 N1 37 37 10 0 120.711 2.793 0.030 0.064 0.300 N1 C11 #9 C61 10 37 37 0 121.184 3.266 0.029 0.072 0.300 C61 C11 #9 N1 37 37 10 0 121.184 3.266 0.026 0.064 0.300 C21 C11 #9 C61 37 37 37 0 118.078 -1.899 0.030 0.059 -0.411 C61 C11 #9 C21 37 37 37 0 118.078 -1.899 0.026 0.051 -0.411 C11 C21 #10 C31 37 37 37 0 121.094 1.117 0.030 -0.035 -0.411 C31 C21 #10 C11 37 37 37 0 121.094 1.117 0.024 -0.028 -0.411 C11 C21 #10 H21 37 37 5 0 120.326 -0.245 0.030 -0.005 0.250 H21 C21 #10 C11 5 37 37 0 120.326 -0.245 0.003 -0.001 0.279 C31 C21 #10 H21 37 37 5 0 118.551 -2.020 0.024 -0.030 0.250 H21 C21 #10 C31 5 37 37 0 118.551 -2.020 0.003 -0.004 0.279 C21 C31 #11 C41 37 37 37 0 119.980 0.003 0.024 0.000 -0.411 C41 C31 #11 C21 37 37 37 0 119.980 0.003 0.018 0.000 -0.411 C21 C31 #11 H31 37 37 5 0 119.917 -0.654 0.024 -0.010 0.250 H31 C31 #11 C21 5 37 37 0 119.917 -0.654 0.003 -0.001 0.279 C41 C31 #11 H31 37 37 5 0 120.102 -0.469 0.018 -0.005 0.250 H31 C31 #11 C41 5 37 37 0 120.102 -0.469 0.003 -0.001 0.279 C31 C41 #12 C51 37 37 37 0 119.724 -0.253 0.018 0.005 -0.411 C51 C41 #12 C31 37 37 37 0 119.724 -0.253 0.018 0.005 -0.411 C31 C41 #12 H41 37 37 5 0 120.173 -0.398 0.018 -0.004 0.250 H41 C41 #12 C31 5 37 37 0 120.173 -0.398 0.003 -0.001 0.279 C51 C41 #12 H41 37 37 5 0 120.104 -0.467 0.018 -0.005 0.250 H41 C41 #12 C51 5 37 37 0 120.104 -0.467 0.003 -0.001 0.279 C41 C51 #13 C61 37 37 37 0 120.183 0.206 0.018 -0.004 -0.411 C61 C51 #13 C41 37 37 37 0 120.183 0.206 0.025 -0.005 -0.411 C41 C51 #13 H51 37 37 5 0 120.062 -0.509 0.018 -0.006 0.250 H51 C51 #13 C41 5 37 37 0 120.062 -0.509 0.003 -0.001 0.279 C61 C51 #13 H51 37 37 5 0 119.754 -0.817 0.025 -0.013 0.250 H51 C51 #13 C61 5 37 37 0 119.754 -0.817 0.003 -0.002 0.279 C11 C61 #14 C51 37 37 37 0 120.932 0.955 0.026 -0.026 -0.411 C51 C61 #14 C11 37 37 37 0 120.932 0.955 0.025 -0.025 -0.411 C11 C61 #14 H61 37 37 5 0 120.969 0.398 0.026 0.007 0.250 H61 C61 #14 C11 5 37 37 0 120.969 0.398 0.002 0.001 0.279 C51 C61 #14 H61 37 37 5 0 118.060 -2.511 0.025 -0.039 0.250 H61 C61 #14 C51 5 37 37 0 118.060 -2.511 0.002 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1870 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 C11 #9 40 10 3 37 22.099 -0.214 -0.020 N2 N1 C11 C1 #4 40 10 37 3 -24.167 -0.256 -0.020 C1 N1 C11 N2 #3 3 10 37 40 26.479 -0.307 -0.020 N1 N2 C3 C5 #8 10 40 2 1 41.663 -0.190 -0.005 N1 N2 C5 C3 #6 10 40 1 2 -44.319 -0.215 -0.005 C3 N2 C5 N1 #2 2 40 1 10 46.961 -0.242 -0.005 S1 C1 N1 C2 #5 16 3 10 2 2.662 0.020 0.130 S1 C1 C2 N1 #2 16 3 2 10 -2.397 0.016 0.130 N1 C1 C2 S1 #1 10 3 2 16 2.099 0.013 0.130 C1 C2 C3 H2 #15 3 2 2 5 0.690 0.000 0.012 C1 C2 H2 C3 #6 3 2 5 2 -0.809 0.000 0.012 C3 C2 H2 C1 #4 2 2 5 3 0.847 0.000 0.012 N2 C3 C2 C4 #7 40 2 2 1 0.307 0.000 0.020 N2 C3 C4 C2 #5 40 2 1 2 -0.333 0.000 0.020 C2 C3 C4 N2 #3 2 2 1 40 0.346 0.000 0.020 N1 C11 C21 C61 #14 10 37 37 37 1.661 0.002 0.035 N1 C11 C61 C21 #10 10 37 37 37 -1.669 0.002 0.035 C21 C11 C61 N1 #2 37 37 37 10 1.619 0.002 0.035 C11 C21 C31 H21 #22 37 37 37 5 1.726 0.001 0.015 C11 C21 H21 C31 #11 37 37 5 37 -1.712 0.001 0.015 C31 C21 H21 C11 #9 37 37 5 37 1.682 0.001 0.015 C21 C31 C41 H31 #23 37 37 37 5 0.387 0.000 0.015 C21 C31 H31 C41 #12 37 37 5 37 -0.387 0.000 0.015 C41 C31 H31 C21 #10 37 37 5 37 0.387 0.000 0.015 C31 C41 C51 H41 #24 37 37 37 5 0.000 0.000 0.015 C31 C41 H41 C51 #13 37 37 5 37 0.000 0.000 0.015 C51 C41 H41 C31 #11 37 37 5 37 0.000 0.000 0.015 C41 C51 C61 H51 #25 37 37 37 5 -0.279 0.000 0.015 C41 C51 H51 C61 #14 37 37 5 37 0.279 0.000 0.015 C61 C51 H51 C41 #12 37 37 5 37 -0.278 0.000 0.015 C11 C61 C51 H61 #26 37 37 37 5 1.973 0.001 0.015 C11 C61 H61 C51 #13 37 37 5 37 -1.974 0.001 0.015 C51 C61 H61 C11 #9 37 37 5 37 1.918 0.001 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.3620 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 N1 #2 N2 16 3 10 40 0 -174.808 0.049 0.000 6.000 0.000 S1 C1 #4 N1 #2 C11 16 3 10 37 0 -22.787 0.900 0.000 6.000 0.000 S1 C1 #4 C2 #5 C3 16 3 2 2 1 175.714 0.014 0.000 2.500 0.000 S1 C1 #4 C2 #5 H2 16 3 2 5 1 -3.443 0.009 0.000 2.500 0.000 N1 N2 #3 C3 #6 C2 10 40 2 2 0 1.040 0.001 0.000 3.700 0.000 N1 N2 #3 C3 #6 C4 10 40 2 1 0 -178.598 0.002 0.000 3.700 0.000 N1 N2 #3 C5 #8 H15 10 40 1 5 0 -172.391 0.010 0.000 0.000 0.250 N1 N2 #3 C5 #8 H25 10 40 1 5 0 -53.509 0.007 0.000 0.000 0.250 N1 N2 #3 C5 #8 H35 10 40 1 5 0 67.320 0.009 0.000 0.000 0.250 N1 C1 #4 C2 #5 C3 10 3 2 2 1 -1.789 0.476 0.095 1.583 0.380 N1 C1 #4 C2 #5 H2 10 3 2 5 1 179.054 0.001 0.000 1.395 0.227 N1 C11 #9 C21 #10 C31 10 37 37 37 0 -179.171 0.001 0.000 7.000 0.000 N1 C11 #9 C21 #10 H21 10 37 37 5 0 2.828 0.017 0.000 7.000 0.000 N1 C11 #9 C61 #14 C51 10 37 37 37 0 179.069 0.002 0.000 7.000 0.000 N1 C11 #9 C61 #14 H61 10 37 37 5 0 1.371 0.004 0.000 7.000 0.000 N2 N1 #2 C1 #4 C2 40 10 3 2 2 2.419 0.011 0.000 6.000 0.000 N2 N1 #2 C11 #9 C21 40 10 37 37 0 19.875 0.693 0.000 6.000 0.000 N2 N1 #2 C11 #9 C61 40 10 37 37 0 -158.184 0.829 0.000 6.000 0.000 N2 C3 #6 C2 #5 C1 40 2 2 3 0 0.455 0.001 0.000 12.000 0.000 N2 C3 #6 C2 #5 H2 40 2 2 5 0 179.572 0.001 0.000 12.000 0.000 N2 C3 #6 C4 #7 H14 40 2 1 5 0 -54.245 0.000 0.000 0.000 0.000 N2 C3 #6 C4 #7 H24 40 2 1 5 0 66.092 0.000 0.000 0.000 0.000 N2 C3 #6 C4 #7 H34 40 2 1 5 0 -173.928 0.000 0.000 0.000 0.000 C1 N1 #2 N2 #3 C3 3 10 40 2 0 -2.167 0.000 0.000 0.000 0.000 C1 N1 #2 N2 #3 C5 3 10 40 1 0 -135.468 0.000 0.000 0.000 0.000 C1 N1 #2 C11 #9 C21 3 10 37 37 0 -129.426 3.580 0.000 6.000 0.000 C1 N1 #2 C11 #9 C61 3 10 37 37 0 52.516 3.778 0.000 6.000 0.000 C1 C2 #5 C3 #6 C4 3 2 2 1 0 -179.921 0.000 0.000 12.000 0.000 C2 C1 #4 N1 #2 C11 2 3 10 37 2 154.440 1.117 0.000 6.000 0.000 C2 C3 #6 N2 #3 C5 2 2 40 1 0 131.459 2.078 0.000 3.700 0.000 C2 C3 #6 C4 #7 H14 2 2 1 5 0 126.163 -0.686 0.501 -0.410 -0.535 C2 C3 #6 C4 #7 H24 2 2 1 5 0 -113.500 -0.714 0.501 -0.410 -0.535 C2 C3 #6 C4 #7 H34 2 2 1 5 0 6.479 -0.026 0.501 -0.410 -0.535 C3 N2 #3 N1 #2 C11 2 40 10 37 0 -156.650 0.000 0.000 0.000 0.000 C3 N2 #3 C5 #8 H15 2 40 1 5 0 60.755 0.000 0.000 0.000 0.250 C3 N2 #3 C5 #8 H25 2 40 1 5 0 179.637 0.000 0.000 0.000 0.250 C3 N2 #3 C5 #8 H35 2 40 1 5 0 -59.534 0.000 0.000 0.000 0.250 C4 C3 #6 N2 #3 C5 1 2 40 1 0 -48.179 2.055 0.000 3.700 0.000 C4 C3 #6 C2 #5 H2 1 2 2 5 0 -0.803 0.002 0.000 12.000 0.000 C5 N2 #3 N1 #2 C11 1 40 10 37 0 70.049 0.000 0.000 0.000 0.000 C11 C21 #10 C31 #11 C41 37 37 37 37 0 0.495 0.001 0.000 7.000 0.000 C11 C21 #10 C31 #11 H31 37 37 37 5 0 -179.059 0.002 0.000 7.000 0.000 C11 C61 #14 C51 #13 C41 37 37 37 37 0 -0.313 0.000 0.000 7.000 0.000 C11 C61 #14 C51 #13 H51 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000 C21 C11 #9 C61 #14 C51 37 37 37 37 0 0.961 0.002 0.000 7.000 0.000 C21 C11 #9 C61 #14 H61 37 37 37 5 0 -176.737 0.023 0.000 7.000 0.000 C21 C31 #11 C41 #12 C51 37 37 37 37 0 0.182 0.000 0.000 7.000 0.000 C21 C31 #11 C41 #12 H41 37 37 37 5 0 -179.875 0.000 0.000 7.000 0.000 C31 C21 #10 C11 #9 C61 37 37 37 37 0 -1.054 0.002 0.000 7.000 0.000 C31 C41 #12 C51 #13 C61 37 37 37 37 0 -0.272 0.000 0.000 7.000 0.000 C31 C41 #12 C51 #13 H51 37 37 37 5 0 179.405 0.001 0.000 7.000 0.000 C41 C31 #11 C21 #10 H21 37 37 37 5 0 178.530 0.005 0.000 7.000 0.000 C41 C51 #13 C61 #14 H61 37 37 37 5 0 177.450 0.014 0.000 7.000 0.000 C51 C41 #12 C31 #11 H31 37 37 37 5 0 179.735 0.000 0.000 7.000 0.000 C61 C11 #9 C21 #10 H21 37 37 37 5 0 -179.054 0.002 0.000 7.000 0.000 C61 C51 #13 C41 #12 H41 37 37 37 5 0 179.785 0.000 0.000 7.000 0.000 H21 C21 #10 C31 #11 H31 5 37 37 5 0 -1.023 0.002 0.000 7.000 0.000 H31 C31 #11 C41 #12 H41 5 37 37 5 0 -0.322 0.000 0.000 7.000 0.000 H41 C41 #12 C51 #13 H51 5 37 37 5 0 -0.538 0.001 0.000 7.000 0.000 H51 C51 #13 C61 #14 H61 5 37 37 5 0 -2.228 0.011 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 14.2867 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 41.958 25.861 55.260 -29.399 8.616 7.481 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #3 S1 #1 3.948 -0.044 0.408 -0.452 11.577 4.358 0.119 C3 #6 S1 #1 3.858 0.105 0.760 -0.656 0.925 4.459 0.128 C4 #7 S1 #1 5.245 -0.061 0.011 -0.071 -3.294 4.372 0.118 C4 #7 N1 #2 3.695 -0.059 0.145 -0.204 -1.443 3.914 0.070 C4 #7 C1 #4 3.720 -0.055 0.150 -0.204 3.886 3.961 0.068 C5 #8 S1 #1 5.085 -0.071 0.016 -0.088 -9.071 4.372 0.118 C5 #8 C1 #4 3.504 0.009 0.310 -0.301 11.008 3.961 0.068 C5 #8 C2 #5 3.492 0.080 0.444 -0.364 -3.520 4.075 0.067 C5 #8 C4 #7 3.082 0.577 1.242 -0.665 4.057 3.938 0.068 C11 #9 S1 #1 3.392 1.644 3.147 -1.503 -3.217 4.459 0.128 C11 #9 C2 #5 3.671 0.029 0.351 -0.323 -1.062 4.193 0.068 C11 #9 C3 #6 3.567 0.103 0.491 -0.388 -0.308 4.193 0.068 C11 #9 C5 #8 3.103 0.843 1.620 -0.777 3.411 4.075 0.067 C21 #10 S1 #1 4.625 -0.121 0.080 -0.201 4.049 4.459 0.128 C21 #10 N2 #3 2.871 2.121 3.386 -1.264 6.256 4.055 0.068 C21 #10 C1 #4 3.660 -0.007 0.271 -0.278 -4.286 4.095 0.067 C21 #10 C2 #5 4.523 -0.057 0.025 -0.082 1.477 4.193 0.068 C21 #10 C3 #6 4.107 -0.067 0.088 -0.155 0.458 4.193 0.068 C21 #10 C5 #8 3.316 0.291 0.799 -0.508 -5.463 4.075 0.067 C31 #11 N1 #2 3.743 -0.043 0.186 -0.229 1.546 4.055 0.068 C31 #11 N2 #3 4.257 -0.063 0.036 -0.099 5.657 4.055 0.068 C31 #11 C5 #8 4.529 -0.050 0.017 -0.067 -4.015 4.075 0.067 C41 #12 N1 #2 4.243 -0.063 0.038 -0.101 1.822 4.055 0.068 C41 #12 C11 #9 2.819 3.645 5.400 -1.755 -1.524 4.193 0.068 C51 #13 S1 #1 4.593 -0.123 0.087 -0.211 4.077 4.459 0.128 C51 #13 N1 #2 3.743 -0.043 0.186 -0.229 1.546 4.055 0.068 C51 #13 C1 #4 4.515 -0.052 0.019 -0.070 -4.644 4.095 0.067 C51 #13 C21 #10 2.780 4.162 6.075 -1.913 1.980 4.193 0.068 C61 #14 S1 #1 3.387 1.681 3.199 -1.518 5.508 4.459 0.128 C61 #14 N2 #3 3.726 -0.040 0.196 -0.236 4.839 4.055 0.068 C61 #14 C1 #4 3.167 0.682 1.391 -0.709 -4.943 4.095 0.067 C61 #14 C2 #5 4.553 -0.056 0.023 -0.079 1.467 4.193 0.068 C61 #14 C3 #6 4.720 -0.048 0.015 -0.062 0.399 4.193 0.068 C61 #14 C5 #8 4.222 -0.063 0.042 -0.105 -4.304 4.075 0.067 C61 #14 C31 #11 2.786 4.089 5.980 -1.891 1.976 4.193 0.068 H2 #15 S1 #1 3.057 0.764 1.320 -0.557 -4.569 4.159 0.038 H2 #15 N1 #2 3.356 -0.025 0.063 -0.088 -1.722 3.563 0.030 H2 #15 N2 #3 3.321 -0.022 0.072 -0.094 -5.420 3.563 0.030 H2 #15 C4 #7 2.892 0.154 0.387 -0.232 1.755 3.599 0.028 H14 #16 N2 #3 2.802 0.234 0.517 -0.282 0.000 3.563 0.030 H14 #16 C2 #5 3.249 0.030 0.164 -0.134 0.000 3.793 0.025 H14 #16 C5 #8 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028 H24 #17 N2 #3 2.885 0.143 0.377 -0.234 0.000 3.563 0.030 H24 #17 C2 #5 3.187 0.053 0.205 -0.152 0.000 3.793 0.025 H24 #17 C5 #8 2.917 0.132 0.352 -0.220 0.000 3.599 0.028 H34 #18 N2 #3 3.429 -0.028 0.048 -0.076 0.000 3.563 0.030 H34 #18 C2 #5 2.666 0.831 1.310 -0.479 0.000 3.793 0.025 H34 #18 H2 #15 2.612 0.006 0.106 -0.099 0.000 2.970 0.022 H15 #19 N1 #2 3.369 -0.025 0.060 -0.086 0.000 3.563 0.030 H15 #19 C2 #5 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025 H15 #19 C3 #6 2.778 0.517 0.886 -0.369 0.000 3.793 0.025 H15 #19 C4 #7 2.836 0.214 0.477 -0.263 0.000 3.599 0.028 H15 #19 C11 #9 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025 H15 #19 C21 #10 3.991 -0.022 0.013 -0.035 0.000 3.793 0.025 H15 #19 H14 #16 2.847 -0.020 0.037 -0.057 0.000 2.970 0.022 H15 #19 H24 #17 2.508 0.041 0.170 -0.130 0.000 2.970 0.022 H25 #20 N1 #2 2.686 0.432 0.802 -0.370 0.000 3.563 0.030 H25 #20 C3 #6 3.395 -0.004 0.098 -0.101 0.000 3.793 0.025 H25 #20 C11 #9 2.820 0.428 0.763 -0.335 0.000 3.793 0.025 H25 #20 C21 #10 2.784 0.503 0.866 -0.363 0.000 3.793 0.025 H25 #20 C31 #11 3.788 -0.025 0.025 -0.050 0.000 3.793 0.025 H25 #20 C61 #14 3.831 -0.024 0.022 -0.046 0.000 3.793 0.025 H35 #21 N1 #2 2.773 0.276 0.578 -0.302 0.000 3.563 0.030 H35 #21 C1 #4 3.615 -0.027 0.029 -0.057 0.000 3.633 0.027 H35 #21 C2 #5 3.586 -0.021 0.050 -0.071 0.000 3.793 0.025 H35 #21 C3 #6 2.777 0.519 0.889 -0.369 0.000 3.793 0.025 H35 #21 C4 #7 3.369 -0.022 0.064 -0.086 0.000 3.599 0.028 H35 #21 C11 #9 3.590 -0.021 0.049 -0.070 0.000 3.793 0.025 H35 #21 H24 #17 2.967 -0.022 0.022 -0.043 0.000 2.970 0.022 H21 #22 N1 #2 2.696 0.411 0.773 -0.362 -2.136 3.563 0.030 H21 #22 N2 #3 2.557 0.796 1.303 -0.507 -9.345 3.563 0.030 H21 #22 C1 #4 3.876 -0.024 0.012 -0.036 5.400 3.633 0.027 H21 #22 C3 #6 3.728 -0.024 0.031 -0.055 -0.504 3.793 0.025 H21 #22 C5 #8 3.003 0.072 0.253 -0.182 6.021 3.599 0.028 H21 #22 C41 #12 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H21 #22 C51 #13 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025 H21 #22 C61 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H21 #22 H25 #20 2.618 0.005 0.103 -0.098 0.000 2.970 0.022 H31 #23 C11 #9 3.421 -0.007 0.089 -0.096 1.259 3.793 0.025 H31 #23 C51 #13 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H31 #23 C61 #14 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H31 #23 H21 #22 2.460 0.066 0.212 -0.147 2.233 2.970 0.022 H41 #24 C11 #9 3.905 -0.024 0.017 -0.041 1.473 3.793 0.025 H41 #24 C21 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H41 #24 C61 #14 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H41 #24 H31 #23 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 H51 #25 C11 #9 3.415 -0.006 0.091 -0.097 1.261 3.793 0.025 H51 #25 C21 #10 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025 H51 #25 C31 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H51 #25 H41 #24 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H61 #26 S1 #1 2.894 1.434 2.225 -0.790 -6.430 4.159 0.038 H61 #26 N1 #2 2.712 0.380 0.729 -0.349 -2.124 3.563 0.030 H61 #26 C1 #4 3.031 0.071 0.249 -0.178 6.881 3.633 0.027 H61 #26 C21 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H61 #26 C31 #11 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H61 #26 C41 #12 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025 H61 #26 H51 #25 2.450 0.072 0.222 -0.151 2.242 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-ETHYL-4-HYDROXY-1,2,3(4H)-BENZOTRIAZINE 981051409 New Structure Name/Conformational Index: DARZEB RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=N N2 #2 N=N N3 #3 NN=N C4 #4 CR C41 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB C8 #9 CB C81 #10 CB C31 #11 CR C32 #12 CR O4 #13 OR H31 #14 HC H32 #15 HC H33 #16 HC H34 #17 HC H35 #18 HC H41 #19 HC H42 #20 HOR H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 N2 #2 9 N3 #3 10 C4 #4 1 C41 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 C8 #9 37 C81 #10 37 C31 #11 1 C32 #12 1 O4 #13 6 H31 #14 5 H32 #15 5 H33 #16 5 H34 #17 5 H35 #18 5 H41 #19 5 H42 #20 21 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C41 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C81 #10 0.000 C31 #11 0.000 C32 #12 0.000 O4 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H34 #17 0.000 H35 #18 0.000 H41 #19 0.000 H42 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.179 N2 #2 -0.062 N3 #3 -0.538 C4 #4 0.724 C41 #5 -0.143 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C8 #9 -0.150 C81 #10 0.179 C31 #11 0.300 C32 #12 0.000 O4 #13 -0.680 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H34 #17 0.000 H35 #18 0.000 H41 #19 0.000 H42 #20 0.400 H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -2.51090 Bond Stretching 1.79228 Angle Bending 9.87118 Out-of-Plane Bending -0.80535 Stretch-Bend 0.49154 Bond Torsion Rotatable Bonds -0.80607 Ring Bonds 2.41800 Total Torsion 1.61193 Nonbonded vdW Repulsion 51.00584 vdW Attraction -25.13056 Net vdW 25.87528 Electrostatic -41.34777 RMS gradient = 3.54E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 9 9 0 1.253 1.243 0.010 0.055 7.256 N1 #1 C81 #10 9 37 1 1.406 1.393 0.013 0.061 5.529 N2 #2 N3 #3 9 10 0 1.372 1.347 0.025 0.198 4.480 N3 #3 C4 #4 10 1 0 1.448 1.436 0.012 0.044 4.664 N3 #3 C31 #11 10 1 0 1.461 1.436 0.025 0.192 4.664 C4 #4 C41 #5 1 37 0 1.488 1.486 0.002 0.001 4.957 C4 #4 O4 #13 1 6 0 1.413 1.418 -0.005 0.010 5.047 C4 #4 H41 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C41 #5 C5 #6 37 37 0 1.401 1.374 0.027 0.270 5.573 C41 #5 C81 #10 37 37 0 1.394 1.374 0.020 0.153 5.573 C5 #6 C6 #7 37 37 0 1.394 1.374 0.020 0.154 5.573 C5 #6 H5 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #7 C7 #8 37 37 0 1.394 1.374 0.020 0.154 5.573 C6 #7 H6 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #8 C8 #9 37 37 0 1.397 1.374 0.023 0.204 5.573 C7 #8 H7 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #9 C81 #10 37 37 0 1.398 1.374 0.024 0.228 5.573 C8 #9 H8 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C31 #11 C32 #12 1 1 0 1.520 1.508 0.012 0.042 4.258 C31 #11 H31 #14 1 5 0 1.097 1.093 0.004 0.005 4.766 C31 #11 H32 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C32 #12 H33 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C32 #12 H34 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C32 #12 H35 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 O4 #13 H42 #20 6 21 0 0.974 0.972 0.002 0.002 7.794 TOTAL BOND STRAIN ENERGY = 1.7923 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C81 9 9 37 1 120.293 108.014 12.279 4.222 1.397 N1 N2 #2 N3 9 9 10 0 120.269 109.154 11.115 3.792 1.518 N2 N3 #3 C4 9 10 1 0 119.871 117.005 2.866 0.200 1.132 N2 N3 #3 C31 9 10 1 0 114.886 117.005 -2.119 0.113 1.132 C4 N3 #3 C31 1 10 1 0 118.912 117.909 1.003 0.024 1.117 N3 C4 #4 C41 10 1 37 0 110.275 110.423 -0.148 0.001 1.107 N3 C4 #4 O4 10 1 6 0 107.386 108.568 -1.182 0.044 1.432 N3 C4 #4 H41 10 1 5 0 109.681 107.646 2.035 0.066 0.740 C41 C4 #4 O4 37 1 6 0 109.352 107.978 1.374 0.036 0.878 C41 C4 #4 H41 37 1 5 0 110.290 109.491 0.799 0.009 0.627 O4 C4 #4 H41 6 1 5 0 109.807 108.577 1.230 0.026 0.781 C4 C41 #5 C5 1 37 37 0 123.319 120.419 2.900 0.145 0.803 C4 C41 #5 C81 1 37 37 0 115.891 120.419 -4.528 0.372 0.803 C5 C41 #5 C81 37 37 37 0 120.779 119.977 0.802 0.009 0.669 C41 C5 #6 C6 37 37 37 0 119.782 119.977 -0.195 0.001 0.669 C41 C5 #6 H5 37 37 5 0 120.328 120.571 -0.243 0.001 0.563 C6 C5 #6 H5 37 37 5 0 119.890 120.571 -0.681 0.006 0.563 C5 C6 #7 C7 37 37 37 0 119.905 119.977 -0.072 0.000 0.669 C5 C6 #7 H6 37 37 5 0 120.065 120.571 -0.506 0.003 0.563 C7 C6 #7 H6 37 37 5 0 120.030 120.571 -0.541 0.004 0.563 C6 C7 #8 C8 37 37 37 0 119.962 119.977 -0.015 0.000 0.669 C6 C7 #8 H7 37 37 5 0 120.095 120.571 -0.476 0.003 0.563 C8 C7 #8 H7 37 37 5 0 119.941 120.571 -0.630 0.005 0.563 C7 C8 #9 C81 37 37 37 0 120.660 119.977 0.683 0.007 0.669 C7 C8 #9 H8 37 37 5 0 119.783 120.571 -0.788 0.008 0.563 C81 C8 #9 H8 37 37 5 0 119.556 120.571 -1.015 0.013 0.563 N1 C81 #10 C41 9 37 37 1 121.798 121.003 0.795 0.013 0.974 N1 C81 #10 C8 9 37 37 1 119.258 121.003 -1.745 0.066 0.974 C41 C81 #10 C8 37 37 37 0 118.905 119.977 -1.072 0.017 0.669 N3 C31 #11 C32 10 1 1 0 112.979 109.960 3.019 0.205 1.050 N3 C31 #11 H31 10 1 5 0 108.211 107.646 0.565 0.005 0.740 N3 C31 #11 H32 10 1 5 0 108.786 107.646 1.140 0.021 0.740 C32 C31 #11 H31 1 1 5 0 108.219 110.549 -2.330 0.077 0.636 C32 C31 #11 H32 1 1 5 0 110.978 110.549 0.429 0.003 0.636 H31 C31 #11 H32 5 1 5 0 107.485 108.836 -1.351 0.021 0.516 C31 C32 #12 H33 1 1 5 0 110.934 110.549 0.385 0.002 0.636 C31 C32 #12 H34 1 1 5 0 110.192 110.549 -0.357 0.002 0.636 C31 C32 #12 H35 1 1 5 0 111.647 110.549 1.098 0.017 0.636 H33 C32 #12 H34 5 1 5 0 108.318 108.836 -0.518 0.003 0.516 H33 C32 #12 H35 5 1 5 0 107.936 108.836 -0.900 0.009 0.516 H34 C32 #12 H35 5 1 5 0 107.685 108.836 -1.151 0.015 0.516 C4 O4 #13 H42 1 6 21 0 102.496 106.503 -4.007 0.287 0.793 TOTAL ANGLE STRAIN ENERGY = 9.8712 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C81 9 9 37 2 120.293 12.279 0.010 0.096 0.300 C81 N1 #1 N2 37 9 9 2 120.293 12.279 0.013 0.116 0.300 N1 N2 #2 N3 9 9 10 0 120.269 11.115 0.010 0.087 0.300 N3 N2 #2 N1 10 9 9 0 120.269 11.115 0.025 0.213 0.300 N2 N3 #3 C4 9 10 1 0 119.871 2.866 0.025 0.055 0.300 C4 N3 #3 N2 1 10 9 0 119.871 2.866 0.012 0.025 0.300 N2 N3 #3 C31 9 10 1 0 114.886 -2.119 0.025 -0.041 0.300 C31 N3 #3 N2 1 10 9 0 114.886 -2.119 0.025 -0.039 0.300 C4 N3 #3 C31 1 10 1 0 118.912 1.003 0.012 0.002 0.063 C31 N3 #3 C4 1 10 1 0 118.912 1.003 0.025 0.004 0.063 N3 C4 #4 C41 10 1 37 0 110.275 -0.148 0.012 -0.001 0.300 C41 C4 #4 N3 37 1 10 0 110.275 -0.148 0.002 0.000 0.300 N3 C4 #4 O4 10 1 6 0 107.386 -1.182 0.012 -0.010 0.300 O4 C4 #4 N3 6 1 10 0 107.386 -1.182 -0.005 0.005 0.300 N3 C4 #4 H41 10 1 5 0 109.681 2.035 0.012 0.016 0.261 H41 C4 #4 N3 5 1 10 0 109.681 2.035 0.001 0.000 0.043 C41 C4 #4 O4 37 1 6 0 109.352 1.374 0.002 0.001 0.160 O4 C4 #4 C41 6 1 37 0 109.352 1.374 -0.005 -0.005 0.310 C41 C4 #4 H41 37 1 5 0 110.290 0.799 0.002 0.001 0.287 H41 C4 #4 C41 5 1 37 0 110.290 0.799 0.001 0.000 0.074 O4 C4 #4 H41 6 1 5 0 109.807 1.230 -0.005 -0.007 0.436 H41 C4 #4 O4 5 1 6 0 109.807 1.230 0.001 0.000 0.013 C4 C41 #5 C5 1 37 37 0 123.319 2.900 0.002 0.005 0.485 C5 C41 #5 C4 37 37 1 0 123.319 2.900 0.027 0.060 0.311 C4 C41 #5 C81 1 37 37 0 115.891 -4.528 0.002 -0.008 0.485 C81 C41 #5 C4 37 37 1 0 115.891 -4.528 0.020 -0.071 0.311 C5 C41 #5 C81 37 37 37 0 120.779 0.802 0.027 -0.022 -0.411 C81 C41 #5 C5 37 37 37 0 120.779 0.802 0.020 -0.017 -0.411 C41 C5 #6 C6 37 37 37 0 119.782 -0.195 0.027 0.005 -0.411 C6 C5 #6 C41 37 37 37 0 119.782 -0.195 0.020 0.004 -0.411 C41 C5 #6 H5 37 37 5 0 120.328 -0.243 0.027 -0.004 0.250 H5 C5 #6 C41 5 37 37 0 120.328 -0.243 0.003 -0.001 0.279 C6 C5 #6 H5 37 37 5 0 119.890 -0.681 0.020 -0.009 0.250 H5 C5 #6 C6 5 37 37 0 119.890 -0.681 0.003 -0.002 0.279 C5 C6 #7 C7 37 37 37 0 119.905 -0.072 0.020 0.001 -0.411 C7 C6 #7 C5 37 37 37 0 119.905 -0.072 0.020 0.001 -0.411 C5 C6 #7 H6 37 37 5 0 120.065 -0.506 0.020 -0.006 0.250 H6 C6 #7 C5 5 37 37 0 120.065 -0.506 0.003 -0.001 0.279 C7 C6 #7 H6 37 37 5 0 120.030 -0.541 0.020 -0.007 0.250 H6 C6 #7 C7 5 37 37 0 120.030 -0.541 0.003 -0.001 0.279 C6 C7 #8 C8 37 37 37 0 119.962 -0.015 0.020 0.000 -0.411 C8 C7 #8 C6 37 37 37 0 119.962 -0.015 0.023 0.000 -0.411 C6 C7 #8 H7 37 37 5 0 120.095 -0.476 0.020 -0.006 0.250 H7 C7 #8 C6 5 37 37 0 120.095 -0.476 0.003 -0.001 0.279 C8 C7 #8 H7 37 37 5 0 119.941 -0.630 0.023 -0.009 0.250 H7 C7 #8 C8 5 37 37 0 119.941 -0.630 0.003 -0.001 0.279 C7 C8 #9 C81 37 37 37 0 120.660 0.683 0.023 -0.016 -0.411 C81 C8 #9 C7 37 37 37 0 120.660 0.683 0.024 -0.017 -0.411 C7 C8 #9 H8 37 37 5 0 119.783 -0.788 0.023 -0.011 0.250 H8 C8 #9 C7 5 37 37 0 119.783 -0.788 0.003 -0.002 0.279 C81 C8 #9 H8 37 37 5 0 119.556 -1.015 0.024 -0.016 0.250 H8 C8 #9 C81 5 37 37 0 119.556 -1.015 0.003 -0.002 0.279 N1 C81 #10 C41 9 37 37 1 121.798 0.795 0.013 0.008 0.300 C41 C81 #10 N1 37 37 9 1 121.798 0.795 0.020 0.012 0.300 N1 C81 #10 C8 9 37 37 1 119.258 -1.745 0.013 -0.016 0.300 C8 C81 #10 N1 37 37 9 1 119.258 -1.745 0.024 -0.032 0.300 C41 C81 #10 C8 37 37 37 0 118.905 -1.072 0.020 0.022 -0.411 C8 C81 #10 C41 37 37 37 0 118.905 -1.072 0.024 0.027 -0.411 N3 C31 #11 C32 10 1 1 0 112.979 3.019 0.025 0.063 0.338 C32 C31 #11 N3 1 1 10 0 112.979 3.019 0.012 0.017 0.187 N3 C31 #11 H31 10 1 5 0 108.211 0.565 0.025 0.009 0.261 H31 C31 #11 N3 5 1 10 0 108.211 0.565 0.004 0.000 0.043 N3 C31 #11 H32 10 1 5 0 108.786 1.140 0.025 0.018 0.261 H32 C31 #11 N3 5 1 10 0 108.786 1.140 0.002 0.000 0.043 C32 C31 #11 H31 1 1 5 0 108.219 -2.330 0.012 -0.016 0.227 H31 C31 #11 C32 5 1 1 0 108.219 -2.330 0.004 -0.002 0.070 C32 C31 #11 H32 1 1 5 0 110.978 0.429 0.012 0.003 0.227 H32 C31 #11 C32 5 1 1 0 110.978 0.429 0.002 0.000 0.070 H31 C31 #11 H32 5 1 5 0 107.485 -1.351 0.004 -0.001 0.115 H32 C31 #11 H31 5 1 5 0 107.485 -1.351 0.002 -0.001 0.115 C31 C32 #12 H33 1 1 5 0 110.934 0.385 0.012 0.003 0.227 H33 C32 #12 C31 5 1 1 0 110.934 0.385 0.002 0.000 0.070 C31 C32 #12 H34 1 1 5 0 110.192 -0.357 0.012 -0.002 0.227 H34 C32 #12 C31 5 1 1 0 110.192 -0.357 0.001 0.000 0.070 C31 C32 #12 H35 1 1 5 0 111.647 1.098 0.012 0.007 0.227 H35 C32 #12 C31 5 1 1 0 111.647 1.098 0.001 0.000 0.070 H33 C32 #12 H34 5 1 5 0 108.318 -0.518 0.002 0.000 0.115 H34 C32 #12 H33 5 1 5 0 108.318 -0.518 0.001 0.000 0.115 H33 C32 #12 H35 5 1 5 0 107.936 -0.900 0.002 -0.001 0.115 H35 C32 #12 H33 5 1 5 0 107.936 -0.900 0.001 0.000 0.115 H34 C32 #12 H35 5 1 5 0 107.685 -1.151 0.001 0.000 0.115 H35 C32 #12 H34 5 1 5 0 107.685 -1.151 0.001 0.000 0.115 C4 O4 #13 H42 1 6 21 0 102.496 -4.007 -0.005 0.013 0.256 H42 O4 #13 C4 21 6 1 0 102.496 -4.007 0.002 -0.002 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4915 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N3 C4 C31 #11 9 10 1 1 25.412 -0.283 -0.020 N2 N3 C31 C4 #4 9 10 1 1 -24.218 -0.257 -0.020 C4 N3 C31 N2 #2 1 10 1 9 25.157 -0.277 -0.020 C4 C41 C5 C81 #10 1 37 37 37 -1.106 0.001 0.040 C4 C41 C81 C5 #6 1 37 37 37 1.028 0.001 0.040 C5 C41 C81 C4 #4 37 37 37 1 -1.076 0.001 0.040 C41 C5 C6 H5 #21 37 37 37 5 0.267 0.000 0.015 C41 C5 H5 C6 #7 37 37 5 37 -0.269 0.000 0.015 C6 C5 H5 C41 #5 37 37 5 37 0.267 0.000 0.015 C5 C6 C7 H6 #22 37 37 37 5 0.285 0.000 0.015 C5 C6 H6 C7 #8 37 37 5 37 -0.285 0.000 0.015 C7 C6 H6 C5 #6 37 37 5 37 0.285 0.000 0.015 C6 C7 C8 H7 #23 37 37 37 5 0.469 0.000 0.015 C6 C7 H7 C8 #9 37 37 5 37 -0.470 0.000 0.015 C8 C7 H7 C6 #7 37 37 5 37 0.469 0.000 0.015 C7 C8 C81 H8 #24 37 37 37 5 0.267 0.000 0.015 C7 C8 H8 C81 #10 37 37 5 37 -0.264 0.000 0.015 C81 C8 H8 C7 #8 37 37 5 37 0.264 0.000 0.015 N1 C81 C41 C8 #9 9 37 37 37 -2.010 0.003 0.035 N1 C81 C8 C41 #5 9 37 37 37 1.958 0.003 0.035 C41 C81 C8 N1 #1 37 37 37 9 -1.951 0.003 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8053 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 C4 9 9 10 1 0 -27.952 1.318 0.000 6.000 0.000 N1 N2 #2 N3 #3 C31 9 9 10 1 0 -179.720 0.000 0.000 6.000 0.000 N1 C81 #10 C41 #5 C4 9 37 37 1 0 -1.850 0.007 0.000 7.000 0.000 N1 C81 #10 C41 #5 C5 9 37 37 37 0 176.954 0.020 0.000 7.000 0.000 N1 C81 #10 C8 #9 C7 9 37 37 37 0 -177.773 0.011 0.000 7.000 0.000 N1 C81 #10 C8 #9 H8 9 37 37 5 0 1.920 0.008 0.000 7.000 0.000 N2 N1 #1 C81 #10 C41 9 9 37 37 1 16.741 0.149 0.000 1.800 0.000 N2 N1 #1 C81 #10 C8 9 9 37 37 1 -165.563 0.112 0.000 1.800 0.000 N2 N3 #3 C4 #4 C41 9 10 1 37 0 39.481 0.079 0.000 0.000 0.300 N2 N3 #3 C4 #4 O4 9 10 1 6 0 -79.586 0.072 0.000 0.000 0.300 N2 N3 #3 C4 #4 H41 9 10 1 5 0 161.132 0.067 0.000 0.000 0.300 N2 N3 #3 C31 #11 C32 9 10 1 1 0 -139.095 0.231 0.000 0.000 0.300 N2 N3 #3 C31 #11 H31 9 10 1 5 0 -19.292 0.230 0.000 0.000 0.300 N2 N3 #3 C31 #11 H32 9 10 1 5 0 97.196 0.205 0.000 0.000 0.300 N3 N2 #2 N1 #1 C81 10 9 9 37 0 -1.786 0.012 0.000 12.000 0.000 N3 C4 #4 C41 #5 C5 10 1 37 37 0 157.543 0.062 0.000 0.000 0.200 N3 C4 #4 C41 #5 C81 10 1 37 37 0 -23.686 0.132 0.000 0.000 0.200 N3 C4 #4 O4 #13 H42 10 1 6 21 0 37.039 0.064 0.000 0.000 0.200 N3 C31 #11 C32 #12 H33 10 1 1 5 0 54.574 0.009 0.000 0.000 0.427 N3 C31 #11 C32 #12 H34 10 1 1 5 0 174.522 0.009 0.000 0.000 0.427 N3 C31 #11 C32 #12 H35 10 1 1 5 0 -65.861 0.010 0.000 0.000 0.427 C4 N3 #3 C31 #11 C32 1 10 1 1 0 68.850 0.016 0.000 0.000 0.300 C4 N3 #3 C31 #11 H31 1 10 1 5 0 -171.348 0.039 0.000 0.000 0.779 C4 N3 #3 C31 #11 H32 1 10 1 5 0 -54.860 0.014 0.000 0.000 0.779 C4 C41 #5 C5 #6 C6 1 37 37 37 0 179.695 0.000 0.000 7.000 0.000 C4 C41 #5 C5 #6 H5 1 37 37 5 0 0.004 0.000 0.000 7.000 0.000 C4 C41 #5 C81 #10 C8 1 37 37 37 0 -179.554 0.000 0.000 7.000 0.000 C41 C4 #4 N3 #3 C31 37 1 10 1 0 -169.874 0.021 0.000 0.000 0.300 C41 C4 #4 O4 #13 H42 37 1 6 21 0 -82.620 1.542 0.712 1.320 -0.507 C41 C5 #6 C6 #7 C7 37 37 37 37 0 -0.444 0.000 0.000 7.000 0.000 C41 C5 #6 C6 #7 H6 37 37 37 5 0 179.885 0.000 0.000 7.000 0.000 C41 C81 #10 C8 #9 C7 37 37 37 37 0 -0.010 0.000 0.000 7.000 0.000 C41 C81 #10 C8 #9 H8 37 37 37 5 0 179.683 0.000 0.000 7.000 0.000 C5 C41 #5 C4 #4 O4 37 37 1 6 0 -84.593 0.054 0.000 0.000 0.150 C5 C41 #5 C4 #4 H41 37 37 1 5 0 36.254 -0.014 0.000 -0.420 0.391 C5 C41 #5 C81 #10 C8 37 37 37 37 0 -0.750 0.001 0.000 7.000 0.000 C5 C6 #7 C7 #8 C8 37 37 37 37 0 -0.306 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 H7 37 37 37 5 0 -179.763 0.000 0.000 7.000 0.000 C6 C5 #6 C41 #5 C81 37 37 37 37 0 0.982 0.002 0.000 7.000 0.000 C6 C7 #8 C8 #9 C81 37 37 37 37 0 0.537 0.001 0.000 7.000 0.000 C6 C7 #8 C8 #9 H8 37 37 37 5 0 -179.156 0.002 0.000 7.000 0.000 C7 C6 #7 C5 #6 H5 37 37 37 5 0 179.247 0.001 0.000 7.000 0.000 C8 C7 #8 C6 #7 H6 37 37 37 5 0 179.365 0.001 0.000 7.000 0.000 C81 C41 #5 C4 #4 O4 37 37 1 6 0 94.177 0.091 0.000 0.000 0.150 C81 C41 #5 C4 #4 H41 37 37 1 5 0 -144.975 0.108 0.000 -0.420 0.391 C81 C41 #5 C5 #6 H5 37 37 37 5 0 -178.708 0.004 0.000 7.000 0.000 C81 C8 #9 C7 #8 H7 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 C31 N3 #3 C4 #4 O4 1 10 1 6 0 71.058 0.024 0.000 0.000 0.300 C31 N3 #3 C4 #4 H41 1 10 1 5 0 -48.223 0.072 0.000 0.000 0.779 H31 C31 #11 C32 #12 H33 5 1 1 5 0 -65.224 -0.935 0.284 -1.386 0.314 H31 C31 #11 C32 #12 H34 5 1 1 5 0 54.725 -0.694 0.284 -1.386 0.314 H31 C31 #11 C32 #12 H35 5 1 1 5 0 174.341 -0.006 0.284 -1.386 0.314 H32 C31 #11 C32 #12 H33 5 1 1 5 0 177.068 -0.002 0.284 -1.386 0.314 H32 C31 #11 C32 #12 H34 5 1 1 5 0 -62.984 -0.892 0.284 -1.386 0.314 H32 C31 #11 C32 #12 H35 5 1 1 5 0 56.633 -0.744 0.284 -1.386 0.314 H41 C4 #4 O4 #13 H42 5 1 6 21 0 156.239 0.098 0.596 -0.276 0.346 H5 C5 #6 C6 #7 H6 5 37 37 5 0 -0.423 0.000 0.000 7.000 0.000 H6 C6 #7 C7 #8 H7 5 37 37 5 0 -0.092 0.000 0.000 7.000 0.000 H7 C7 #8 C8 #9 H8 5 37 37 5 0 0.303 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.6119 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -16.279 25.875 51.006 -25.131 -41.348 -0.806 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.788 1.758 2.906 -1.149 -11.366 3.867 0.069 C41 #5 N2 #2 2.794 2.504 3.884 -1.380 0.779 4.015 0.066 C5 #6 N1 #1 3.725 -0.046 0.170 -0.216 1.771 4.015 0.066 C5 #6 N2 #2 4.190 -0.062 0.038 -0.100 0.728 4.015 0.066 C5 #6 N3 #3 3.710 -0.036 0.207 -0.243 5.348 4.055 0.068 C6 #7 N1 #1 4.211 -0.061 0.036 -0.097 2.092 4.015 0.066 C6 #7 C4 #4 3.806 -0.051 0.157 -0.208 -7.011 4.075 0.067 C7 #8 N1 #1 3.704 -0.042 0.183 -0.225 1.781 4.015 0.066 C7 #8 C4 #4 4.270 -0.062 0.036 -0.098 -8.342 4.075 0.067 C7 #8 C41 #5 2.785 4.101 5.996 -1.895 1.891 4.193 0.068 C8 #9 N2 #2 3.553 0.008 0.303 -0.294 0.643 4.015 0.066 C8 #9 N3 #3 4.034 -0.068 0.073 -0.141 6.565 4.055 0.068 C8 #9 C4 #4 3.736 -0.037 0.197 -0.234 -7.139 4.075 0.067 C8 #9 C5 #6 2.787 4.072 5.958 -1.886 1.975 4.193 0.068 C81 #10 N3 #3 2.655 4.707 6.786 -2.078 -8.872 4.055 0.068 C81 #10 C6 #7 2.806 3.803 5.606 -1.804 -2.341 4.193 0.068 C31 #11 N1 #1 3.557 -0.041 0.197 -0.239 -3.709 3.867 0.069 C31 #11 C41 #5 3.771 -0.044 0.176 -0.221 -2.807 4.075 0.067 C31 #11 C81 #10 4.112 -0.066 0.059 -0.125 4.286 4.075 0.067 C32 #12 N2 #2 3.615 -0.053 0.162 -0.215 0.000 3.867 0.069 C32 #12 C4 #4 3.141 0.423 1.011 -0.588 0.000 3.938 0.068 C32 #12 C41 #5 4.371 -0.057 0.027 -0.084 0.000 4.075 0.067 O4 #13 N1 #1 3.377 -0.040 0.215 -0.256 11.796 3.682 0.073 O4 #13 N2 #2 3.029 0.255 0.772 -0.517 3.410 3.682 0.073 O4 #13 C5 #6 3.206 0.268 0.743 -0.475 7.802 3.936 0.063 O4 #13 C6 #7 4.428 -0.044 0.013 -0.058 7.564 3.936 0.063 O4 #13 C8 #9 4.411 -0.045 0.014 -0.059 7.592 3.936 0.063 O4 #13 C81 #10 3.189 0.296 0.788 -0.492 -9.360 3.936 0.063 O4 #13 C31 #11 2.995 0.456 1.062 -0.606 -16.692 3.771 0.068 O4 #13 C32 #12 3.885 -0.065 0.046 -0.112 0.000 3.771 0.068 H31 #14 N1 #1 3.665 -0.029 0.016 -0.045 0.000 3.489 0.031 H31 #14 N2 #2 2.420 1.216 1.878 -0.661 0.000 3.489 0.031 H31 #14 C4 #4 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028 H32 #15 N2 #2 2.943 0.060 0.248 -0.188 0.000 3.489 0.031 H32 #15 C4 #4 2.736 0.365 0.697 -0.332 0.000 3.599 0.028 H32 #15 O4 #13 2.683 0.180 0.465 -0.284 0.000 3.325 0.035 H33 #16 N2 #2 3.689 -0.028 0.015 -0.043 0.000 3.489 0.031 H33 #16 N3 #3 2.723 0.358 0.697 -0.339 0.000 3.563 0.030 H33 #16 C4 #4 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H33 #16 H31 #14 2.514 0.038 0.166 -0.128 0.000 2.970 0.022 H33 #16 H32 #15 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022 H34 #17 N3 #3 3.421 -0.028 0.050 -0.078 0.000 3.563 0.030 H34 #17 H31 #14 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 H34 #17 H32 #15 2.528 0.032 0.155 -0.123 0.000 2.970 0.022 H35 #18 N3 #3 2.818 0.214 0.486 -0.272 0.000 3.563 0.030 H35 #18 C4 #4 2.939 0.114 0.324 -0.209 0.000 3.599 0.028 H35 #18 O4 #13 3.623 -0.029 0.012 -0.040 0.000 3.325 0.035 H35 #18 H31 #14 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H35 #18 H32 #15 2.509 0.040 0.169 -0.129 0.000 2.970 0.022 H41 #19 N1 #1 3.760 -0.026 0.012 -0.038 0.000 3.489 0.031 H41 #19 N2 #2 3.323 -0.028 0.058 -0.086 0.000 3.489 0.031 H41 #19 C5 #6 2.727 0.645 1.060 -0.415 0.000 3.793 0.025 H41 #19 C81 #10 3.295 0.016 0.139 -0.123 0.000 3.793 0.025 H41 #19 C31 #11 2.702 0.431 0.790 -0.359 0.000 3.599 0.028 H41 #19 C32 #12 2.780 0.290 0.590 -0.299 0.000 3.599 0.028 H41 #19 H32 #15 2.956 -0.022 0.023 -0.045 0.000 2.970 0.022 H41 #19 H33 #16 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022 H41 #19 H35 #18 2.248 0.297 0.559 -0.262 0.000 2.970 0.022 H42 #20 N2 #2 2.525 -0.018 0.021 -0.039 -3.198 2.561 0.018 H42 #20 N3 #3 2.223 0.023 0.119 -0.096 -23.585 2.602 0.017 H42 #20 C41 #5 2.648 0.292 0.611 -0.319 -5.299 3.403 0.031 H42 #20 C5 #6 3.710 -0.025 0.010 -0.036 -5.300 3.403 0.031 H42 #20 C81 #10 3.034 -0.002 0.130 -0.132 7.708 3.403 0.031 H42 #20 C31 #11 2.949 -0.008 0.123 -0.131 13.294 3.276 0.033 H42 #20 H32 #15 2.621 -0.017 0.047 -0.064 0.000 2.792 0.021 H42 #20 H41 #19 2.780 -0.021 0.022 -0.043 0.000 2.792 0.021 H5 #21 C4 #4 2.783 0.285 0.582 -0.297 9.540 3.599 0.028 H5 #21 C7 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H5 #21 C8 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H5 #21 C81 #10 3.414 -0.006 0.091 -0.098 1.931 3.793 0.025 H5 #21 O4 #13 3.296 -0.035 0.039 -0.075 -10.122 3.325 0.035 H5 #21 H41 #19 2.596 0.010 0.114 -0.104 0.000 2.970 0.022 H6 #22 C41 #5 3.405 -0.005 0.094 -0.099 -1.552 3.793 0.025 H6 #22 C8 #9 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #22 C81 #10 3.894 -0.024 0.018 -0.041 2.261 3.793 0.025 H6 #22 H5 #21 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H7 #23 C41 #5 3.872 -0.024 0.019 -0.043 -1.823 3.793 0.025 H7 #23 C5 #6 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H7 #23 C81 #10 3.411 -0.006 0.092 -0.098 1.932 3.793 0.025 H7 #23 H6 #22 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 H8 #24 N1 #1 2.637 0.438 0.820 -0.382 -2.489 3.489 0.031 H8 #24 C41 #5 3.390 -0.003 0.099 -0.102 -1.558 3.793 0.025 H8 #24 C5 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H8 #24 C6 #7 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H8 #24 H7 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,4-DIBROMO-2,5,6-TRIMETHYL-R-2,C-5,C-6-TRINITROCYCLOHEX-3- 981051409 New Structure Name/Conformational Index: DAVWEC RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR BR2 #2 BR C1 #3 C=OR C2 #4 CR C3 #5 C=C C4 #6 C=C C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 CR C9 #11 CR N1 #12 NO2 N2 #13 NO2 N3 #14 NO2 O1 #15 O=CR O2 #16 O2N O3 #17 O2N O4 #18 O2N O5 #19 O2N O6 #20 O2N O7 #21 O2N H1 #22 HC H2 #23 HC H3 #24 HC H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 BR2 #2 13 C1 #3 3 C2 #4 1 C3 #5 2 C4 #6 2 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 1 C9 #11 1 N1 #12 45 N2 #13 45 N3 #14 45 O1 #15 7 O2 #16 32 O3 #17 32 O4 #18 32 O5 #19 32 O6 #20 32 O7 #21 32 H1 #22 5 H2 #23 5 H3 #24 5 H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 BR2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.000 N2 #13 0.000 N3 #14 0.000 O1 #15 0.000 O2 #16 0.000 O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 O6 #20 0.000 O7 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.110 BR2 #2 -0.110 C1 #3 0.448 C2 #4 0.439 C3 #5 -0.028 C4 #6 -0.028 C5 #7 0.378 C6 #8 0.301 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.800 N2 #13 0.800 N3 #14 0.800 O1 #15 -0.570 O2 #16 -0.520 O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.520 O6 #20 -0.520 O7 #21 -0.520 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -44.65650 Bond Stretching 9.57293 Angle Bending 8.32399 Out-of-Plane Bending 0.62829 Stretch-Bend 2.77081 Bond Torsion Rotatable Bonds 0.49181 Ring Bonds 1.21290 Total Torsion 1.70471 Nonbonded vdW Repulsion 120.98023 vdW Attraction -68.74217 Net vdW 52.23806 Electrostatic -119.89529 RMS gradient = 3.55E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C3 #5 13 2 0 1.903 1.854 0.049 0.535 3.413 BR2 #2 C4 #6 13 2 0 1.899 1.854 0.045 0.448 3.413 C1 #3 C2 #4 3 1 0 1.532 1.492 0.040 0.447 4.190 C1 #3 C6 #8 3 1 0 1.531 1.492 0.039 0.432 4.190 C1 #3 O1 #15 3 7 0 1.232 1.222 0.010 0.083 12.950 C2 #4 C3 #5 1 2 0 1.532 1.482 0.050 0.736 4.539 C2 #4 C7 #9 1 1 0 1.542 1.508 0.034 0.322 4.258 C2 #4 N1 #12 1 45 0 1.536 1.480 0.056 0.786 3.844 C3 #5 C4 #6 2 2 0 1.359 1.333 0.026 0.451 9.505 C4 #6 C5 #7 2 1 0 1.556 1.482 0.074 1.534 4.539 C5 #7 C6 #8 1 1 0 1.559 1.508 0.051 0.724 4.258 C5 #7 C8 #10 1 1 0 1.557 1.508 0.049 0.673 4.258 C5 #7 N2 #13 1 45 0 1.545 1.480 0.065 1.022 3.844 C6 #8 C9 #11 1 1 0 1.555 1.508 0.047 0.618 4.258 C6 #8 N3 #14 1 45 0 1.532 1.480 0.052 0.668 3.844 C7 #9 H1 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #9 H2 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #9 H3 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #10 H4 #25 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #10 H5 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #10 H6 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #11 H7 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #11 H8 #29 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #11 H9 #30 1 5 0 1.097 1.093 0.004 0.006 4.766 N1 #12 O2 #16 45 32 0 1.238 1.233 0.005 0.018 9.420 N1 #12 O3 #17 45 32 0 1.239 1.233 0.006 0.022 9.420 N2 #13 O4 #18 45 32 0 1.236 1.233 0.003 0.006 9.420 N2 #13 O5 #19 45 32 0 1.235 1.233 0.002 0.003 9.420 N3 #14 O6 #20 45 32 0 1.238 1.233 0.005 0.018 9.420 N3 #14 O7 #21 45 32 0 1.234 1.233 0.001 0.000 9.420 TOTAL BOND STRAIN ENERGY = 9.5729 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #3 C6 1 3 1 0 116.865 118.016 -1.151 0.034 1.151 C2 C1 #3 O1 1 3 7 0 120.748 124.410 -3.662 0.283 0.938 C6 C1 #3 O1 1 3 7 0 122.033 124.410 -2.377 0.118 0.938 C1 C2 #4 C3 3 1 2 0 112.255 104.829 7.426 0.765 0.667 C1 C2 #4 C7 3 1 1 0 108.181 107.517 0.664 0.007 0.777 C1 C2 #4 N1 3 1 45 0 104.962 104.281 0.681 0.012 1.221 C3 C2 #4 C7 2 1 1 0 113.517 109.445 4.072 0.260 0.736 C3 C2 #4 N1 2 1 45 0 108.122 103.978 4.144 0.450 1.232 C7 C2 #4 N1 1 1 45 0 109.437 105.028 4.409 0.494 1.197 BR1 C3 #5 C2 13 2 1 0 113.382 115.395 -2.013 0.087 0.964 BR1 C3 #5 C4 13 2 2 0 122.225 122.717 -0.492 0.005 0.867 C2 C3 #5 C4 1 2 2 0 124.393 122.141 2.252 0.074 0.672 BR2 C4 #6 C3 13 2 2 0 121.490 122.717 -1.227 0.029 0.867 BR2 C4 #6 C5 13 2 1 0 115.111 115.395 -0.284 0.002 0.964 C3 C4 #6 C5 2 2 1 0 123.399 122.141 1.258 0.023 0.672 C4 C5 #7 C6 2 1 1 0 109.426 109.445 -0.019 0.000 0.736 C4 C5 #7 C8 2 1 1 0 113.359 109.445 3.914 0.240 0.736 C4 C5 #7 N2 2 1 45 0 103.698 103.978 -0.280 0.002 1.232 C6 C5 #7 C8 1 1 1 0 110.494 109.608 0.886 0.015 0.851 C6 C5 #7 N2 1 1 45 0 110.910 105.028 5.882 0.871 1.197 C8 C5 #7 N2 1 1 45 0 108.773 105.028 3.745 0.358 1.197 C1 C6 #8 C5 3 1 1 0 112.068 107.517 4.551 0.342 0.777 C1 C6 #8 C9 3 1 1 0 108.296 107.517 0.779 0.010 0.777 C1 C6 #8 N3 3 1 45 0 107.034 104.281 2.753 0.199 1.221 C5 C6 #8 C9 1 1 1 0 111.402 109.608 1.794 0.059 0.851 C5 C6 #8 N3 1 1 45 0 112.647 105.028 7.619 1.442 1.197 C9 C6 #8 N3 1 1 45 0 105.013 105.028 -0.015 0.000 1.197 C2 C7 #9 H1 1 1 5 0 111.633 110.549 1.084 0.016 0.636 C2 C7 #9 H2 1 1 5 0 111.536 110.549 0.987 0.013 0.636 C2 C7 #9 H3 1 1 5 0 112.783 110.549 2.234 0.068 0.636 H1 C7 #9 H2 5 1 5 0 106.736 108.836 -2.100 0.051 0.516 H1 C7 #9 H3 5 1 5 0 106.883 108.836 -1.953 0.044 0.516 H2 C7 #9 H3 5 1 5 0 106.912 108.836 -1.924 0.042 0.516 C5 C8 #10 H4 1 1 5 0 113.560 110.549 3.011 0.124 0.636 C5 C8 #10 H5 1 1 5 0 112.378 110.549 1.829 0.046 0.636 C5 C8 #10 H6 1 1 5 0 111.255 110.549 0.706 0.007 0.636 H4 C8 #10 H5 5 1 5 0 105.445 108.836 -3.391 0.133 0.516 H4 C8 #10 H6 5 1 5 0 106.516 108.836 -2.320 0.062 0.516 H5 C8 #10 H6 5 1 5 0 107.229 108.836 -1.607 0.030 0.516 C6 C9 #11 H7 1 1 5 0 112.201 110.549 1.652 0.038 0.636 C6 C9 #11 H8 1 1 5 0 111.963 110.549 1.414 0.028 0.636 C6 C9 #11 H9 1 1 5 0 111.596 110.549 1.047 0.015 0.636 H7 C9 #11 H8 5 1 5 0 107.018 108.836 -1.818 0.038 0.516 H7 C9 #11 H9 5 1 5 0 106.708 108.836 -2.128 0.052 0.516 H8 C9 #11 H9 5 1 5 0 107.019 108.836 -1.817 0.038 0.516 C2 N1 #12 O2 1 45 32 0 117.225 118.182 -0.957 0.025 1.260 C2 N1 #12 O3 1 45 32 0 118.091 118.182 -0.091 0.000 1.260 O2 N1 #12 O3 32 45 32 0 124.657 128.036 -3.379 0.376 1.467 C5 N2 #13 O4 1 45 32 0 118.363 118.182 0.181 0.001 1.260 C5 N2 #13 O5 1 45 32 0 116.384 118.182 -1.798 0.090 1.260 O4 N2 #13 O5 32 45 32 0 125.180 128.036 -2.856 0.268 1.467 C6 N3 #14 O6 1 45 32 0 117.171 118.182 -1.011 0.028 1.260 C6 N3 #14 O7 1 45 32 0 118.511 118.182 0.329 0.003 1.260 O6 N3 #14 O7 32 45 32 0 124.120 128.036 -3.916 0.507 1.467 TOTAL ANGLE STRAIN ENERGY = 8.3240 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #3 C6 1 3 1 0 116.865 -1.151 0.040 -0.041 0.358 C6 C1 #3 C2 1 3 1 0 116.865 -1.151 0.039 -0.041 0.358 C2 C1 #3 O1 1 3 7 0 120.748 -3.662 0.040 -0.057 0.154 O1 C1 #3 C2 7 3 1 0 120.748 -3.662 0.010 -0.075 0.856 C6 C1 #3 O1 1 3 7 0 122.033 -2.377 0.039 -0.036 0.154 O1 C1 #3 C6 7 3 1 0 122.033 -2.377 0.010 -0.049 0.856 C1 C2 #4 C3 3 1 2 0 112.255 7.426 0.040 0.016 0.022 C3 C2 #4 C1 2 1 3 0 112.255 7.426 0.050 0.192 0.206 C1 C2 #4 C7 3 1 1 0 108.181 0.664 0.040 0.006 0.092 C7 C2 #4 C1 1 1 3 0 108.181 0.664 0.034 0.012 0.211 C1 C2 #4 N1 3 1 45 0 104.962 0.681 0.040 0.021 0.300 N1 C2 #4 C1 45 1 3 0 104.962 0.681 0.056 0.029 0.300 C3 C2 #4 C7 2 1 1 0 113.517 4.072 0.050 0.100 0.197 C7 C2 #4 C3 1 1 2 0 113.517 4.072 0.034 0.047 0.136 C3 C2 #4 N1 2 1 45 0 108.122 4.144 0.050 0.156 0.300 N1 C2 #4 C3 45 1 2 0 108.122 4.144 0.056 0.176 0.300 C7 C2 #4 N1 1 1 45 0 109.437 4.409 0.034 0.111 0.300 N1 C2 #4 C7 45 1 1 0 109.437 4.409 0.056 0.187 0.300 BR1 C3 #5 C2 13 2 1 0 113.382 -2.013 0.049 -0.124 0.500 C2 C3 #5 BR1 1 2 13 0 113.382 -2.013 0.050 -0.076 0.300 BR1 C3 #5 C4 13 2 2 0 122.225 -0.492 0.049 -0.030 0.500 C4 C3 #5 BR1 2 2 13 0 122.225 -0.492 0.026 -0.010 0.300 C2 C3 #5 C4 1 2 2 0 124.393 2.252 0.050 0.057 0.203 C4 C3 #5 C2 2 2 1 0 124.393 2.252 0.026 0.031 0.207 BR2 C4 #6 C3 13 2 2 0 121.490 -1.227 0.045 -0.069 0.500 C3 C4 #6 BR2 2 2 13 0 121.490 -1.227 0.026 -0.024 0.300 BR2 C4 #6 C5 13 2 1 0 115.111 -0.284 0.045 -0.016 0.500 C5 C4 #6 BR2 1 2 13 0 115.111 -0.284 0.074 -0.016 0.300 C3 C4 #6 C5 2 2 1 0 123.399 1.258 0.026 0.017 0.207 C5 C4 #6 C3 1 2 2 0 123.399 1.258 0.074 0.047 0.203 C4 C5 #7 C6 2 1 1 0 109.426 -0.019 0.074 -0.001 0.197 C6 C5 #7 C4 1 1 2 0 109.426 -0.019 0.051 0.000 0.136 C4 C5 #7 C8 2 1 1 0 113.359 3.914 0.074 0.143 0.197 C8 C5 #7 C4 1 1 2 0 113.359 3.914 0.049 0.066 0.136 C4 C5 #7 N2 2 1 45 0 103.698 -0.280 0.074 -0.016 0.300 N2 C5 #7 C4 45 1 2 0 103.698 -0.280 0.065 -0.014 0.300 C6 C5 #7 C8 1 1 1 0 110.494 0.886 0.051 0.023 0.206 C8 C5 #7 C6 1 1 1 0 110.494 0.886 0.049 0.023 0.206 C6 C5 #7 N2 1 1 45 0 110.910 5.882 0.051 0.227 0.300 N2 C5 #7 C6 45 1 1 0 110.910 5.882 0.065 0.287 0.300 C8 C5 #7 N2 1 1 45 0 108.773 3.745 0.049 0.139 0.300 N2 C5 #7 C8 45 1 1 0 108.773 3.745 0.065 0.183 0.300 C1 C6 #8 C5 3 1 1 0 112.068 4.551 0.039 0.041 0.092 C5 C6 #8 C1 1 1 3 0 112.068 4.551 0.051 0.123 0.211 C1 C6 #8 C9 3 1 1 0 108.296 0.779 0.039 0.007 0.092 C9 C6 #8 C1 1 1 3 0 108.296 0.779 0.047 0.019 0.211 C1 C6 #8 N3 3 1 45 0 107.034 2.753 0.039 0.082 0.300 N3 C6 #8 C1 45 1 3 0 107.034 2.753 0.052 0.107 0.300 C5 C6 #8 C9 1 1 1 0 111.402 1.794 0.051 0.047 0.206 C9 C6 #8 C5 1 1 1 0 111.402 1.794 0.047 0.044 0.206 C5 C6 #8 N3 1 1 45 0 112.647 7.619 0.051 0.293 0.300 N3 C6 #8 C5 45 1 1 0 112.647 7.619 0.052 0.297 0.300 C9 C6 #8 N3 1 1 45 0 105.013 -0.015 0.047 -0.001 0.300 N3 C6 #8 C9 45 1 1 0 105.013 -0.015 0.052 -0.001 0.300 C2 C7 #9 H1 1 1 5 0 111.633 1.084 0.034 0.021 0.227 H1 C7 #9 C2 5 1 1 0 111.633 1.084 0.002 0.000 0.070 C2 C7 #9 H2 1 1 5 0 111.536 0.987 0.034 0.019 0.227 H2 C7 #9 C2 5 1 1 0 111.536 0.987 0.004 0.001 0.070 C2 C7 #9 H3 1 1 5 0 112.783 2.234 0.034 0.043 0.227 H3 C7 #9 C2 5 1 1 0 112.783 2.234 0.003 0.001 0.070 H1 C7 #9 H2 5 1 5 0 106.736 -2.100 0.002 -0.001 0.115 H2 C7 #9 H1 5 1 5 0 106.736 -2.100 0.004 -0.003 0.115 H1 C7 #9 H3 5 1 5 0 106.883 -1.953 0.002 -0.001 0.115 H3 C7 #9 H1 5 1 5 0 106.883 -1.953 0.003 -0.002 0.115 H2 C7 #9 H3 5 1 5 0 106.912 -1.924 0.004 -0.002 0.115 H3 C7 #9 H2 5 1 5 0 106.912 -1.924 0.003 -0.002 0.115 C5 C8 #10 H4 1 1 5 0 113.560 3.011 0.049 0.085 0.227 H4 C8 #10 C5 5 1 1 0 113.560 3.011 0.003 0.001 0.070 C5 C8 #10 H5 1 1 5 0 112.378 1.829 0.049 0.051 0.227 H5 C8 #10 C5 5 1 1 0 112.378 1.829 0.001 0.000 0.070 C5 C8 #10 H6 1 1 5 0 111.255 0.706 0.049 0.020 0.227 H6 C8 #10 C5 5 1 1 0 111.255 0.706 0.003 0.000 0.070 H4 C8 #10 H5 5 1 5 0 105.445 -3.391 0.003 -0.003 0.115 H5 C8 #10 H4 5 1 5 0 105.445 -3.391 0.001 -0.001 0.115 H4 C8 #10 H6 5 1 5 0 106.516 -2.320 0.003 -0.002 0.115 H6 C8 #10 H4 5 1 5 0 106.516 -2.320 0.003 -0.002 0.115 H5 C8 #10 H6 5 1 5 0 107.229 -1.607 0.001 -0.001 0.115 H6 C8 #10 H5 5 1 5 0 107.229 -1.607 0.003 -0.001 0.115 C6 C9 #11 H7 1 1 5 0 112.201 1.652 0.047 0.044 0.227 H7 C9 #11 C6 5 1 1 0 112.201 1.652 0.002 0.000 0.070 C6 C9 #11 H8 1 1 5 0 111.963 1.414 0.047 0.038 0.227 H8 C9 #11 C6 5 1 1 0 111.963 1.414 0.004 0.001 0.070 C6 C9 #11 H9 1 1 5 0 111.596 1.047 0.047 0.028 0.227 H9 C9 #11 C6 5 1 1 0 111.596 1.047 0.004 0.001 0.070 H7 C9 #11 H8 5 1 5 0 107.018 -1.818 0.002 -0.001 0.115 H8 C9 #11 H7 5 1 5 0 107.018 -1.818 0.004 -0.002 0.115 H7 C9 #11 H9 5 1 5 0 106.708 -2.128 0.002 -0.001 0.115 H9 C9 #11 H7 5 1 5 0 106.708 -2.128 0.004 -0.003 0.115 H8 C9 #11 H9 5 1 5 0 107.019 -1.817 0.004 -0.002 0.115 H9 C9 #11 H8 5 1 5 0 107.019 -1.817 0.004 -0.002 0.115 C2 N1 #12 O2 1 45 32 0 117.225 -0.957 0.056 -0.041 0.300 O2 N1 #12 C2 32 45 1 0 117.225 -0.957 0.005 -0.004 0.300 C2 N1 #12 O3 1 45 32 0 118.091 -0.091 0.056 -0.004 0.300 O3 N1 #12 C2 32 45 1 0 118.091 -0.091 0.006 0.000 0.300 O2 N1 #12 O3 32 45 32 0 124.657 -3.379 0.005 -0.013 0.300 O3 N1 #12 O2 32 45 32 0 124.657 -3.379 0.006 -0.015 0.300 C5 N2 #13 O4 1 45 32 0 118.363 0.181 0.065 0.009 0.300 O4 N2 #13 C5 32 45 1 0 118.363 0.181 0.003 0.000 0.300 C5 N2 #13 O5 1 45 32 0 116.384 -1.798 0.065 -0.088 0.300 O5 N2 #13 C5 32 45 1 0 116.384 -1.798 0.002 -0.003 0.300 O4 N2 #13 O5 32 45 32 0 125.180 -2.856 0.003 -0.006 0.300 O5 N2 #13 O4 32 45 32 0 125.180 -2.856 0.002 -0.004 0.300 C6 N3 #14 O6 1 45 32 0 117.171 -1.011 0.052 -0.039 0.300 O6 N3 #14 C6 32 45 1 0 117.171 -1.011 0.005 -0.004 0.300 C6 N3 #14 O7 1 45 32 0 118.511 0.329 0.052 0.013 0.300 O7 N3 #14 C6 32 45 1 0 118.511 0.329 0.001 0.000 0.300 O6 N3 #14 O7 32 45 32 0 124.120 -3.916 0.005 -0.015 0.300 O7 N3 #14 O6 32 45 32 0 124.120 -3.916 0.001 -0.002 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 2.7708 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 O1 #15 1 3 1 7 -5.753 0.106 0.146 C2 C1 O1 C6 #8 1 3 7 1 5.972 0.114 0.146 C6 C1 O1 C2 #4 1 3 7 1 -6.055 0.117 0.146 BR1 C3 C2 C4 #6 13 2 1 2 -0.077 0.000 0.020 BR1 C3 C4 C2 #4 13 2 2 1 0.084 0.000 0.020 C2 C3 C4 BR1 #1 1 2 2 13 -0.086 0.000 0.020 BR2 C4 C3 C5 #7 13 2 2 1 0.097 0.000 0.020 BR2 C4 C5 C3 #5 13 2 1 2 -0.091 0.000 0.020 C3 C4 C5 BR2 #2 2 2 1 13 0.099 0.000 0.020 C2 N1 O2 O3 #17 1 45 32 32 1.587 0.008 0.150 C2 N1 O3 O2 #16 1 45 32 32 -1.599 0.008 0.150 O2 N1 O3 C2 #4 32 45 32 1 1.715 0.010 0.150 C5 N2 O4 O5 #19 1 45 32 32 2.628 0.023 0.150 C5 N2 O5 O4 #18 1 45 32 32 -2.582 0.022 0.150 O4 N2 O5 C5 #7 32 45 32 1 2.830 0.026 0.150 C6 N3 O6 O7 #21 1 45 32 32 4.302 0.061 0.150 C6 N3 O7 O6 #20 1 45 32 32 -4.355 0.062 0.150 O6 N3 O7 C6 #8 32 45 32 1 4.623 0.070 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6283 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C3 #5 C2 #4 C1 13 2 1 3 0 -179.139 0.000 0.000 0.000 0.000 BR1 C3 #5 C2 #4 C7 13 2 1 1 0 -56.064 0.000 0.000 0.000 0.000 BR1 C3 #5 C2 #4 N1 13 2 1 45 0 65.555 0.000 0.000 0.000 0.000 BR1 C3 #5 C4 #6 BR2 13 2 2 13 0 -3.005 0.033 0.000 12.000 0.000 BR1 C3 #5 C4 #6 C5 13 2 2 1 0 176.879 0.036 0.000 12.000 0.000 BR2 C4 #6 C3 #5 C2 13 2 2 1 0 176.894 0.035 0.000 12.000 0.000 BR2 C4 #6 C5 #7 C6 13 2 1 1 0 158.426 0.000 0.000 0.000 0.000 BR2 C4 #6 C5 #7 C8 13 2 1 1 0 34.597 0.000 0.000 0.000 0.000 BR2 C4 #6 C5 #7 N2 13 2 1 45 0 -83.183 0.000 0.000 0.000 0.000 C1 C2 #4 C3 #5 C4 3 1 2 2 0 0.954 -1.004 -0.577 -0.482 -0.427 C1 C2 #4 C7 #9 H1 3 1 1 5 0 76.090 -0.104 -0.256 0.058 0.000 C1 C2 #4 C7 #9 H2 3 1 1 5 0 -43.221 -0.194 -0.256 0.058 0.000 C1 C2 #4 C7 #9 H3 3 1 1 5 0 -163.549 -0.001 -0.256 0.058 0.000 C1 C2 #4 N1 #12 O2 3 1 45 32 0 -77.847 0.020 0.000 0.000 0.100 C1 C2 #4 N1 #12 O3 3 1 45 32 0 103.951 0.083 0.000 0.000 0.100 C1 C6 #8 C5 #7 C4 3 1 1 2 0 47.442 0.031 0.000 0.000 0.300 C1 C6 #8 C5 #7 C8 3 1 1 1 0 172.938 0.003 0.066 -0.156 0.143 C1 C6 #8 C5 #7 N2 3 1 1 45 0 -66.358 0.008 0.000 0.000 0.300 C1 C6 #8 C9 #11 H7 3 1 1 5 0 -78.232 -0.099 -0.256 0.058 0.000 C1 C6 #8 C9 #11 H8 3 1 1 5 0 161.409 -0.001 -0.256 0.058 0.000 C1 C6 #8 C9 #11 H9 3 1 1 5 0 41.471 -0.198 -0.256 0.058 0.000 C1 C6 #8 N3 #14 O6 3 1 45 32 0 -73.898 0.013 0.000 0.000 0.100 C1 C6 #8 N3 #14 O7 3 1 45 32 0 110.999 0.095 0.000 0.000 0.100 C2 C1 #3 C6 #8 C5 1 3 1 1 0 -53.491 0.212 0.103 0.177 0.545 C2 C1 #3 C6 #8 C9 1 3 1 1 0 69.792 0.260 0.103 0.177 0.545 C2 C1 #3 C6 #8 N3 1 3 1 45 0 -177.461 0.002 0.000 0.000 0.550 C2 C3 #5 C4 #6 C5 1 2 2 1 0 -3.222 -0.365 -0.403 12.000 0.000 C3 C2 #4 C1 #3 C6 2 1 3 1 0 27.702 0.308 0.000 0.000 0.550 C3 C2 #4 C1 #3 O1 2 1 3 7 0 -158.996 0.143 -0.758 0.112 0.563 C3 C2 #4 C7 #9 H1 2 1 1 5 0 -49.196 0.041 0.321 -0.411 0.144 C3 C2 #4 C7 #9 H2 2 1 1 5 0 -168.507 0.000 0.321 -0.411 0.144 C3 C2 #4 C7 #9 H3 2 1 1 5 0 71.165 -0.144 0.321 -0.411 0.144 C3 C2 #4 N1 #12 O2 2 1 45 32 0 42.149 0.020 0.000 0.000 0.100 C3 C2 #4 N1 #12 O3 2 1 45 32 0 -136.052 0.083 0.000 0.000 0.100 C3 C4 #6 C5 #7 C6 2 2 1 1 0 -21.465 -0.891 -0.494 0.274 -0.630 C3 C4 #6 C5 #7 C8 2 2 1 1 0 -145.294 -0.347 -0.494 0.274 -0.630 C3 C4 #6 C5 #7 N2 2 2 1 45 0 96.926 -0.440 0.000 0.000 -0.650 C4 C3 #5 C2 #4 C7 2 2 1 1 0 124.029 -0.544 -0.494 0.274 -0.630 C4 C3 #5 C2 #4 N1 2 2 1 45 0 -114.352 -0.636 0.000 0.000 -0.650 C4 C5 #7 C6 #8 C9 2 1 1 1 0 -74.074 0.293 -0.295 0.438 0.584 C4 C5 #7 C6 #8 N3 2 1 1 45 0 168.216 0.028 0.000 0.000 0.300 C4 C5 #7 C8 #10 H4 2 1 1 5 0 -65.928 -0.113 0.321 -0.411 0.144 C4 C5 #7 C8 #10 H5 2 1 1 5 0 174.486 0.000 0.321 -0.411 0.144 C4 C5 #7 C8 #10 H6 2 1 1 5 0 54.230 -0.013 0.321 -0.411 0.144 C4 C5 #7 N2 #13 O4 2 1 45 32 0 98.441 0.071 0.000 0.000 0.100 C4 C5 #7 N2 #13 O5 2 1 45 32 0 -78.625 0.022 0.000 0.000 0.100 C5 C6 #8 C1 #3 O1 1 1 3 7 0 133.300 0.490 0.825 0.139 0.325 C5 C6 #8 C9 #11 H7 1 1 1 5 0 45.453 0.260 0.639 -0.630 0.264 C5 C6 #8 C9 #11 H8 1 1 1 5 0 -74.907 -0.146 0.639 -0.630 0.264 C5 C6 #8 C9 #11 H9 1 1 1 5 0 165.156 0.007 0.639 -0.630 0.264 C5 C6 #8 N3 #14 O6 1 1 45 32 0 162.487 0.020 0.000 0.000 0.100 C5 C6 #8 N3 #14 O7 1 1 45 32 0 -12.616 0.089 0.000 0.000 0.100 C6 C1 #3 C2 #4 C7 1 3 1 1 0 -98.326 0.605 0.103 0.177 0.545 C6 C1 #3 C2 #4 N1 1 3 1 45 0 144.911 0.347 0.000 0.000 0.550 C6 C5 #7 C8 #10 H4 1 1 1 5 0 170.828 0.003 0.639 -0.630 0.264 C6 C5 #7 C8 #10 H5 1 1 1 5 0 51.243 0.150 0.639 -0.630 0.264 C6 C5 #7 C8 #10 H6 1 1 1 5 0 -69.013 -0.101 0.639 -0.630 0.264 C6 C5 #7 N2 #13 O4 1 1 45 32 0 -144.198 0.065 0.000 0.000 0.100 C6 C5 #7 N2 #13 O5 1 1 45 32 0 38.736 0.028 0.000 0.000 0.100 C7 C2 #4 C1 #3 O1 1 1 3 7 0 74.976 0.697 0.825 0.139 0.325 C7 C2 #4 N1 #12 O2 1 1 45 32 0 166.254 0.012 0.000 0.000 0.100 C7 C2 #4 N1 #12 O3 1 1 45 32 0 -11.948 0.091 0.000 0.000 0.100 C8 C5 #7 C6 #8 C9 1 1 1 1 0 51.423 0.516 0.103 0.681 0.332 C8 C5 #7 C6 #8 N3 1 1 1 45 0 -66.288 0.008 0.000 0.000 0.300 C8 C5 #7 N2 #13 O4 1 1 45 32 0 -22.482 0.069 0.000 0.000 0.100 C8 C5 #7 N2 #13 O5 1 1 45 32 0 160.453 0.024 0.000 0.000 0.100 C9 C6 #8 C1 #3 O1 1 1 3 7 0 -103.417 0.716 0.825 0.139 0.325 C9 C6 #8 C5 #7 N2 1 1 1 45 0 172.126 0.013 0.000 0.000 0.300 C9 C6 #8 N3 #14 O6 1 1 45 32 0 41.069 0.023 0.000 0.000 0.100 C9 C6 #8 N3 #14 O7 1 1 45 32 0 -134.034 0.087 0.000 0.000 0.100 N1 C2 #4 C1 #3 O1 45 1 3 7 0 -41.787 0.262 0.000 0.400 0.400 N1 C2 #4 C7 #9 H1 45 1 1 5 0 -170.078 0.020 0.000 0.000 0.300 N1 C2 #4 C7 #9 H2 45 1 1 5 0 70.611 0.023 0.000 0.000 0.300 N1 C2 #4 C7 #9 H3 45 1 1 5 0 -49.717 0.021 0.000 0.000 0.300 N2 C5 #7 C6 #8 N3 45 1 1 45 0 54.416 0.006 0.000 0.000 0.300 N2 C5 #7 C8 #10 H4 45 1 1 5 0 48.858 0.025 0.000 0.000 0.300 N2 C5 #7 C8 #10 H5 45 1 1 5 0 -70.728 0.023 0.000 0.000 0.300 N2 C5 #7 C8 #10 H6 45 1 1 5 0 169.017 0.024 0.000 0.000 0.300 N3 C6 #8 C1 #3 O1 45 1 3 7 0 9.330 0.387 0.000 0.400 0.400 N3 C6 #8 C9 #11 H7 45 1 1 5 0 167.682 0.030 0.000 0.000 0.300 N3 C6 #8 C9 #11 H8 45 1 1 5 0 47.322 0.032 0.000 0.000 0.300 N3 C6 #8 C9 #11 H9 45 1 1 5 0 -72.615 0.032 0.000 0.000 0.300 TOTAL TORSION STRAIN ENERGY = 1.7047 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -67.165 52.238 120.980 -68.742 -119.895 0.492 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS BR2 #2 BR1 #1 3.367 3.672 7.656 -3.984 0.882 4.332 0.389 C1 #3 BR1 #1 4.270 -0.154 0.118 -0.271 -2.841 4.175 0.157 C1 #3 BR2 #2 4.791 -0.101 0.026 -0.127 -3.380 4.175 0.157 C2 #4 BR2 #2 4.319 -0.147 0.095 -0.243 -2.755 4.157 0.156 C4 #6 C1 #3 2.895 2.122 3.379 -1.257 -1.068 4.095 0.067 C5 #7 BR1 #1 4.346 -0.145 0.088 -0.233 -2.358 4.157 0.156 C5 #7 C2 #4 3.082 0.576 1.240 -0.664 13.221 3.938 0.068 C6 #8 BR1 #1 4.752 -0.102 0.027 -0.129 -2.291 4.157 0.156 C6 #8 BR2 #2 4.256 -0.152 0.115 -0.267 -1.916 4.157 0.156 C6 #8 C3 #5 2.883 2.095 3.340 -1.245 -0.721 4.075 0.067 C7 #9 BR1 #1 3.273 1.203 2.671 -1.468 0.000 4.157 0.156 C7 #9 C4 #6 3.678 -0.020 0.239 -0.260 0.000 4.075 0.067 C7 #9 C5 #7 4.226 -0.058 0.027 -0.085 0.000 3.938 0.068 C7 #9 C6 #8 3.451 0.027 0.347 -0.320 0.000 3.938 0.068 C8 #10 BR2 #2 3.135 2.257 4.195 -1.938 0.000 4.157 0.156 C8 #10 C1 #3 3.928 -0.068 0.075 -0.143 0.000 3.961 0.068 C8 #10 C2 #4 4.491 -0.045 0.012 -0.057 0.000 3.938 0.068 C8 #10 C3 #5 3.812 -0.051 0.154 -0.206 0.000 4.075 0.067 C9 #11 BR1 #1 4.969 -0.081 0.015 -0.096 0.000 4.157 0.156 C9 #11 BR2 #2 4.669 -0.111 0.034 -0.145 0.000 4.157 0.156 C9 #11 C2 #4 3.164 0.374 0.936 -0.562 0.000 3.938 0.068 C9 #11 C3 #5 3.375 0.202 0.656 -0.453 0.000 4.075 0.067 C9 #11 C4 #6 3.174 0.609 1.282 -0.673 0.000 4.075 0.067 C9 #11 C7 #9 3.338 0.114 0.511 -0.397 0.000 3.938 0.068 C9 #11 C8 #10 2.954 1.051 1.922 -0.871 0.000 3.938 0.068 N1 #12 BR1 #1 3.274 1.441 3.066 -1.625 -6.592 4.193 0.163 N1 #12 BR2 #2 5.101 -0.077 0.012 -0.090 -5.671 4.193 0.163 N1 #12 C4 #6 3.529 0.080 0.456 -0.376 -1.569 4.115 0.069 N1 #12 C5 #7 4.096 -0.068 0.049 -0.117 24.242 3.984 0.070 N1 #12 C6 #8 3.776 -0.061 0.138 -0.198 15.683 3.984 0.070 N1 #12 C9 #11 4.609 -0.043 0.010 -0.054 0.000 3.984 0.070 N2 #13 BR1 #1 5.001 -0.086 0.016 -0.102 -5.784 4.193 0.163 N2 #13 BR2 #2 3.469 0.508 1.627 -1.119 -6.227 4.193 0.163 N2 #13 C1 #3 3.109 0.675 1.399 -0.723 28.247 4.006 0.070 N2 #13 C2 #4 3.723 -0.053 0.164 -0.217 30.931 3.984 0.070 N2 #13 C3 #5 3.328 0.338 0.887 -0.549 -1.663 4.115 0.069 N2 #13 C9 #11 3.936 -0.070 0.082 -0.151 0.000 3.984 0.070 N2 #13 N1 #12 4.209 -0.067 0.041 -0.108 49.872 4.028 0.072 N3 #14 C2 #4 3.893 -0.069 0.094 -0.162 22.199 3.984 0.070 N3 #14 C3 #5 4.356 -0.062 0.033 -0.095 -1.700 4.115 0.069 N3 #14 C4 #6 3.914 -0.062 0.130 -0.192 -1.417 4.115 0.069 N3 #14 C8 #10 3.119 0.592 1.276 -0.684 0.000 3.984 0.070 N3 #14 N2 #13 3.000 1.234 2.207 -0.973 52.240 4.028 0.072 O1 #15 C3 #5 3.667 -0.048 0.139 -0.187 1.077 3.916 0.061 O1 #15 C4 #6 4.080 -0.057 0.036 -0.093 1.292 3.916 0.061 O1 #15 C5 #7 3.595 -0.062 0.113 -0.175 -14.739 3.747 0.067 O1 #15 C7 #9 3.073 0.248 0.730 -0.482 0.000 3.747 0.067 O1 #15 C9 #11 3.336 -0.002 0.282 -0.284 0.000 3.747 0.067 O1 #15 N1 #12 2.743 1.703 2.816 -1.113 -40.647 3.805 0.067 O1 #15 N2 #13 3.824 -0.067 0.063 -0.130 -39.077 3.805 0.067 O1 #15 N3 #14 2.674 2.272 3.581 -1.309 -41.679 3.805 0.067 O2 #16 BR1 #1 3.529 0.083 0.804 -0.721 5.307 4.049 0.147 O2 #16 BR2 #2 4.835 -0.077 0.014 -0.092 3.888 4.049 0.147 O2 #16 C1 #3 2.993 0.577 1.244 -0.668 -19.066 3.823 0.068 O2 #16 C3 #5 2.758 2.370 3.689 -1.318 1.301 3.955 0.064 O2 #16 C4 #6 3.492 0.012 0.301 -0.290 1.375 3.955 0.064 O2 #16 C5 #7 4.046 -0.061 0.030 -0.091 -15.953 3.795 0.069 O2 #16 C6 #8 4.105 -0.058 0.025 -0.082 -12.518 3.795 0.069 O2 #16 C7 #9 3.644 -0.064 0.116 -0.180 0.000 3.795 0.069 O2 #16 N2 #13 3.744 -0.068 0.100 -0.168 -36.404 3.850 0.070 O2 #16 O1 #15 3.320 -0.057 0.182 -0.239 29.205 3.559 0.076 O3 #17 BR1 #1 3.929 -0.143 0.216 -0.359 4.774 4.049 0.147 O3 #17 C1 #3 3.239 0.117 0.518 -0.401 -17.640 3.823 0.068 O3 #17 C3 #5 3.514 0.002 0.280 -0.278 1.025 3.955 0.064 O3 #17 C7 #9 2.670 2.308 3.644 -1.337 0.000 3.795 0.069 O3 #17 O1 #15 3.213 -0.024 0.271 -0.295 30.160 3.559 0.076 O4 #18 BR2 #2 3.588 0.013 0.660 -0.647 5.221 4.049 0.147 O4 #18 C1 #3 4.337 -0.046 0.013 -0.060 -17.634 3.823 0.068 O4 #18 C3 #5 4.283 -0.053 0.023 -0.076 1.124 3.955 0.064 O4 #18 C4 #6 3.194 0.324 0.840 -0.516 1.126 3.955 0.064 O4 #18 C6 #8 3.619 -0.062 0.126 -0.188 -10.631 3.795 0.069 O4 #18 C8 #10 2.707 1.983 3.209 -1.226 0.000 3.795 0.069 O4 #18 N3 #14 3.864 -0.070 0.067 -0.137 -35.282 3.850 0.070 O5 #19 BR2 #2 4.281 -0.133 0.072 -0.204 4.385 4.049 0.147 O5 #19 C1 #3 2.748 1.797 2.952 -1.155 -27.653 3.823 0.068 O5 #19 C2 #4 3.400 -0.011 0.271 -0.282 -21.991 3.795 0.069 O5 #19 C3 #5 3.411 0.060 0.397 -0.337 1.407 3.955 0.064 O5 #19 C4 #6 2.985 0.923 1.719 -0.796 1.203 3.955 0.064 O5 #19 C6 #8 2.803 1.311 2.292 -0.982 -13.675 3.795 0.069 O5 #19 C8 #10 3.634 -0.064 0.120 -0.183 0.000 3.795 0.069 O5 #19 C9 #11 4.329 -0.046 0.012 -0.058 0.000 3.795 0.069 O5 #19 N1 #12 3.491 -0.027 0.238 -0.265 -39.001 3.850 0.070 O5 #19 N3 #14 3.136 0.299 0.829 -0.530 -43.342 3.850 0.070 O5 #19 O1 #15 3.166 -0.001 0.324 -0.325 30.600 3.559 0.076 O5 #19 O2 #16 2.916 0.402 1.023 -0.621 30.275 3.620 0.076 O6 #20 C1 #3 2.990 0.585 1.256 -0.671 -19.082 3.823 0.068 O6 #20 C5 #7 3.685 -0.067 0.100 -0.167 -13.119 3.795 0.069 O6 #20 C8 #10 4.119 -0.057 0.024 -0.081 0.000 3.795 0.069 O6 #20 C9 #11 2.688 2.146 3.427 -1.282 0.000 3.795 0.069 O6 #20 N2 #13 4.225 -0.055 0.021 -0.076 -32.302 3.850 0.070 O6 #20 O1 #15 2.865 0.405 1.025 -0.620 33.767 3.559 0.076 O7 #21 C1 #3 3.325 0.043 0.381 -0.339 -17.189 3.823 0.068 O7 #21 C4 #6 4.257 -0.055 0.025 -0.079 1.131 3.955 0.064 O7 #21 C5 #7 2.758 1.596 2.684 -1.088 -17.454 3.795 0.069 O7 #21 C8 #10 3.068 0.340 0.889 -0.549 0.000 3.795 0.069 O7 #21 C9 #11 3.473 -0.037 0.209 -0.246 0.000 3.795 0.069 O7 #21 N2 #13 2.647 2.993 4.563 -1.570 -51.205 3.850 0.070 O7 #21 O1 #15 3.503 -0.075 0.093 -0.168 27.702 3.559 0.076 O7 #21 O4 #18 3.199 0.012 0.353 -0.341 27.633 3.620 0.076 O7 #21 O5 #19 2.901 0.439 1.081 -0.642 30.425 3.620 0.076 H1 #22 BR1 #1 3.478 -0.004 0.227 -0.231 0.000 3.900 0.055 H1 #22 C1 #3 2.883 0.187 0.433 -0.246 0.000 3.633 0.027 H1 #22 C3 #5 2.770 0.534 0.909 -0.375 0.000 3.793 0.025 H1 #22 C4 #6 3.643 -0.023 0.041 -0.064 0.000 3.793 0.025 H1 #22 C6 #8 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H1 #22 C9 #11 2.794 0.270 0.560 -0.290 0.000 3.599 0.028 H1 #22 N1 #12 3.475 -0.024 0.055 -0.079 0.000 3.667 0.028 H2 #23 BR1 #1 4.329 -0.041 0.014 -0.055 0.000 3.900 0.055 H2 #23 C1 #3 2.620 0.696 1.150 -0.455 0.000 3.633 0.027 H2 #23 C3 #5 3.515 -0.017 0.064 -0.081 0.000 3.793 0.025 H2 #23 C6 #8 3.729 -0.027 0.018 -0.045 0.000 3.599 0.028 H2 #23 C9 #11 3.612 -0.028 0.027 -0.055 0.000 3.599 0.028 H2 #23 N1 #12 2.862 0.247 0.524 -0.277 0.000 3.667 0.028 H2 #23 O1 #15 2.759 0.076 0.298 -0.223 0.000 3.280 0.036 H2 #23 O3 #17 2.702 0.195 0.483 -0.288 0.000 3.368 0.034 H3 #24 BR1 #1 2.974 0.681 1.316 -0.634 0.000 3.900 0.055 H3 #24 C1 #3 3.455 -0.024 0.052 -0.076 0.000 3.633 0.027 H3 #24 C3 #5 2.953 0.227 0.476 -0.249 0.000 3.793 0.025 H3 #24 N1 #12 2.714 0.513 0.902 -0.389 0.000 3.667 0.028 H3 #24 O3 #17 2.580 0.403 0.791 -0.388 0.000 3.368 0.034 H4 #25 BR2 #2 2.837 1.253 2.112 -0.859 0.000 3.900 0.055 H4 #25 C4 #6 2.950 0.230 0.481 -0.251 0.000 3.793 0.025 H4 #25 C6 #8 3.535 -0.028 0.035 -0.063 0.000 3.599 0.028 H4 #25 N2 #13 2.725 0.486 0.865 -0.379 0.000 3.667 0.028 H4 #25 O4 #18 2.436 0.842 1.401 -0.560 0.000 3.368 0.034 H5 #26 BR2 #2 4.208 -0.046 0.020 -0.067 0.000 3.900 0.055 H5 #26 C4 #6 3.557 -0.020 0.055 -0.075 0.000 3.793 0.025 H5 #26 C6 #8 2.767 0.311 0.620 -0.309 0.000 3.599 0.028 H5 #26 C9 #11 3.163 0.009 0.139 -0.130 0.000 3.599 0.028 H5 #26 N2 #13 2.880 0.224 0.490 -0.266 0.000 3.667 0.028 H5 #26 N3 #14 2.749 0.434 0.792 -0.358 0.000 3.667 0.028 H5 #26 O4 #18 2.972 0.007 0.163 -0.156 0.000 3.368 0.034 H5 #26 O6 #20 3.653 -0.028 0.012 -0.040 0.000 3.368 0.034 H5 #26 O7 #21 2.488 0.651 1.139 -0.489 0.000 3.368 0.034 H6 #27 BR2 #2 3.215 0.184 0.569 -0.385 0.000 3.900 0.055 H6 #27 C3 #5 3.902 -0.024 0.017 -0.041 0.000 3.793 0.025 H6 #27 C4 #6 2.827 0.416 0.746 -0.330 0.000 3.793 0.025 H6 #27 C6 #8 2.891 0.155 0.387 -0.233 0.000 3.599 0.028 H6 #27 C9 #11 2.691 0.456 0.825 -0.369 0.000 3.599 0.028 H6 #27 N2 #13 3.482 -0.024 0.053 -0.078 0.000 3.667 0.028 H6 #27 N3 #14 3.632 -0.028 0.031 -0.059 0.000 3.667 0.028 H7 #28 BR1 #1 4.233 -0.045 0.019 -0.064 0.000 3.900 0.055 H7 #28 BR2 #2 4.106 -0.050 0.028 -0.078 0.000 3.900 0.055 H7 #28 C1 #3 2.922 0.149 0.374 -0.226 0.000 3.633 0.027 H7 #28 C2 #4 3.036 0.054 0.224 -0.170 0.000 3.599 0.028 H7 #28 C3 #5 2.910 0.281 0.555 -0.274 0.000 3.793 0.025 H7 #28 C4 #6 2.807 0.454 0.799 -0.345 0.000 3.793 0.025 H7 #28 C5 #7 2.740 0.356 0.685 -0.328 0.000 3.599 0.028 H7 #28 C7 #9 3.054 0.046 0.210 -0.163 0.000 3.599 0.028 H7 #28 C8 #10 3.088 0.032 0.184 -0.152 0.000 3.599 0.028 H7 #28 N3 #14 3.426 -0.021 0.065 -0.086 0.000 3.667 0.028 H7 #28 H1 #22 2.304 0.210 0.434 -0.224 0.000 2.970 0.022 H7 #28 H6 #27 2.569 0.018 0.129 -0.111 0.000 2.970 0.022 H8 #29 C1 #3 3.455 -0.024 0.052 -0.076 0.000 3.633 0.027 H8 #29 C4 #6 3.813 -0.025 0.023 -0.048 0.000 3.793 0.025 H8 #29 C5 #7 2.966 0.095 0.292 -0.197 0.000 3.599 0.028 H8 #29 C8 #10 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H8 #29 N3 #14 2.600 0.850 1.361 -0.511 0.000 3.667 0.028 H8 #29 O6 #20 2.735 0.156 0.422 -0.266 0.000 3.368 0.034 H8 #29 O7 #21 3.445 -0.034 0.026 -0.059 0.000 3.368 0.034 H8 #29 H5 #26 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022 H8 #29 H6 #27 2.372 0.132 0.317 -0.186 0.000 2.970 0.022 H9 #30 C1 #3 2.624 0.683 1.134 -0.450 0.000 3.633 0.027 H9 #30 C2 #4 3.309 -0.017 0.081 -0.097 0.000 3.599 0.028 H9 #30 C3 #5 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025 H9 #30 C4 #6 4.026 -0.022 0.011 -0.033 0.000 3.793 0.025 H9 #30 C5 #7 3.522 -0.028 0.037 -0.065 0.000 3.599 0.028 H9 #30 C7 #9 3.083 0.034 0.188 -0.154 0.000 3.599 0.028 H9 #30 N3 #14 2.807 0.328 0.641 -0.314 0.000 3.667 0.028 H9 #30 O1 #15 3.147 -0.034 0.061 -0.095 0.000 3.280 0.036 H9 #30 O6 #20 2.588 0.384 0.763 -0.380 0.000 3.368 0.034 H9 #30 H1 #22 2.546 0.025 0.143 -0.118 0.000 2.970 0.022 H9 #30 H2 #23 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,3,5,6-TETRAMETHYL-R-2,4,C-5,T-6-TETRANITROCYCLOHEX-3-ENON 981051409 New Structure Name/Conformational Index: DAVXED RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=OR C2 #2 CR C3 #3 C=C C4 #4 C=C C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR C10 #10 CR N1 #11 NO2 N2 #12 NO2 N3 #13 NO2 N4 #14 NO2 O1 #15 O=CR O2 #16 O2N O3 #17 O2N O4 #18 O2N O5 #19 O2N O6 #20 O2N O7 #21 O2N O8 #22 O2N O9 #23 O2N H1 #24 HC H2 #25 HC H3 #26 HC H4 #27 HC H5 #28 HC H6 #29 HC H7 #30 HC H8 #31 HC H9 #32 HC H10 #33 HC H11 #34 HC H12 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 1 C3 #3 2 C4 #4 2 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 C10 #10 1 N1 #11 45 N2 #12 45 N3 #13 45 N4 #14 45 O1 #15 7 O2 #16 32 O3 #17 32 O4 #18 32 O5 #19 32 O6 #20 32 O7 #21 32 O8 #22 32 O9 #23 32 H1 #24 5 H2 #25 5 H3 #26 5 H4 #27 5 H5 #28 5 H6 #29 5 H7 #30 5 H8 #31 5 H9 #32 5 H10 #33 5 H11 #34 5 H12 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000 N3 #13 0.000 N4 #14 0.000 O1 #15 0.000 O2 #16 0.000 O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 O6 #20 0.000 O7 #21 0.000 O8 #22 0.000 O9 #23 0.000 H1 #24 0.000 H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000 H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000 H10 #33 0.000 H11 #34 0.000 H12 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.448 C2 #2 0.439 C3 #3 -0.276 C4 #4 0.066 C5 #5 0.378 C6 #6 0.301 C7 #7 0.000 C8 #8 0.138 C9 #9 0.000 C10 #10 0.000 N1 #11 0.800 N2 #12 0.836 N3 #13 0.800 N4 #14 0.800 O1 #15 -0.570 O2 #16 -0.520 O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.520 O6 #20 -0.520 O7 #21 -0.520 O8 #22 -0.520 O9 #23 -0.520 H1 #24 0.000 H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000 H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000 H10 #33 0.000 H11 #34 0.000 H12 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -64.35189 Bond Stretching 8.87274 Angle Bending 11.24043 Out-of-Plane Bending 0.64731 Stretch-Bend 2.90200 Bond Torsion Rotatable Bonds 6.53741 Ring Bonds 2.75909 Total Torsion 9.29650 Nonbonded vdW Repulsion 123.56144 vdW Attraction -69.99299 Net vdW 53.56845 Electrostatic -150.87931 RMS gradient = 3.21E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 3 1 0 1.543 1.492 0.051 0.713 4.190 C1 #1 C6 #6 3 1 0 1.540 1.492 0.048 0.632 4.190 C1 #1 O1 #15 3 7 0 1.237 1.222 0.015 0.199 12.950 C2 #2 C3 #3 1 2 0 1.536 1.482 0.054 0.867 4.539 C2 #2 C7 #7 1 1 0 1.542 1.508 0.034 0.326 4.258 C2 #2 N1 #11 1 45 0 1.549 1.480 0.069 1.163 3.844 C3 #3 C4 #4 2 2 0 1.356 1.333 0.023 0.333 9.505 C3 #3 C8 #8 2 1 0 1.521 1.482 0.039 0.456 4.539 C4 #4 C5 #5 2 1 0 1.519 1.482 0.037 0.413 4.539 C4 #4 N2 #12 2 45 0 1.450 1.430 0.020 0.131 4.725 C5 #5 C6 #6 1 1 0 1.560 1.508 0.052 0.750 4.258 C5 #5 C9 #9 1 1 0 1.561 1.508 0.053 0.776 4.258 C5 #5 N3 #13 1 45 0 1.541 1.480 0.061 0.900 3.844 C6 #6 C10 #10 1 1 0 1.554 1.508 0.046 0.589 4.258 C6 #6 N4 #14 1 45 0 1.527 1.480 0.047 0.554 3.844 C7 #7 H10 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #7 H11 #34 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #7 H12 #35 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #8 H7 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #8 H8 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #8 H9 #32 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #9 H1 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #9 H2 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #9 H3 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #10 H4 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #10 H5 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #10 H6 #29 1 5 0 1.098 1.093 0.005 0.008 4.766 N1 #11 O2 #16 45 32 0 1.237 1.233 0.004 0.010 9.420 N1 #11 O3 #17 45 32 0 1.238 1.233 0.005 0.017 9.420 N2 #12 O4 #18 45 32 0 1.232 1.233 -0.001 0.001 9.420 N2 #12 O5 #19 45 32 0 1.234 1.233 0.001 0.001 9.420 N3 #13 O6 #20 45 32 0 1.234 1.233 0.001 0.000 9.420 N3 #13 O7 #21 45 32 0 1.235 1.233 0.002 0.003 9.420 N4 #14 O8 #22 45 32 0 1.235 1.233 0.002 0.004 9.420 N4 #14 O9 #23 45 32 0 1.234 1.233 0.001 0.000 9.420 TOTAL BOND STRAIN ENERGY = 8.8727 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 1 3 1 0 120.396 118.016 2.380 0.141 1.151 C2 C1 #1 O1 1 3 7 0 120.022 124.410 -4.388 0.408 0.938 C6 C1 #1 O1 1 3 7 0 119.329 124.410 -5.081 0.550 0.938 C1 C2 #2 C3 3 1 2 0 114.493 104.829 9.664 1.273 0.667 C1 C2 #2 C7 3 1 1 0 109.979 107.517 2.462 0.101 0.777 C1 C2 #2 N1 3 1 45 0 103.260 104.281 -1.021 0.028 1.221 C3 C2 #2 C7 2 1 1 0 112.456 109.445 3.011 0.143 0.736 C3 C2 #2 N1 2 1 45 0 107.867 103.978 3.889 0.397 1.232 C7 C2 #2 N1 1 1 45 0 108.182 105.028 3.154 0.255 1.197 C2 C3 #3 C4 1 2 2 0 120.758 122.141 -1.383 0.028 0.672 C2 C3 #3 C8 1 2 1 0 115.080 118.043 -2.963 0.148 0.752 C4 C3 #3 C8 2 2 1 0 124.151 122.141 2.010 0.059 0.672 C3 C4 #4 C5 2 2 1 0 128.761 122.141 6.620 0.616 0.672 C3 C4 #4 N2 2 2 45 0 117.613 109.231 8.382 1.731 1.194 C5 C4 #4 N2 1 2 45 0 113.580 109.921 3.659 0.321 1.121 C4 C5 #5 C6 2 1 1 0 112.080 109.445 2.635 0.110 0.736 C4 C5 #5 C9 2 1 1 0 113.245 109.445 3.800 0.227 0.736 C4 C5 #5 N3 2 1 45 0 105.316 103.978 1.338 0.048 1.232 C6 C5 #5 C9 1 1 1 0 112.436 109.608 2.828 0.146 0.851 C6 C5 #5 N3 1 1 45 0 105.877 105.028 0.849 0.019 1.197 C9 C5 #5 N3 1 1 45 0 107.214 105.028 2.186 0.123 1.197 C1 C6 #6 C5 3 1 1 0 115.455 107.517 7.938 1.014 0.777 C1 C6 #6 C10 3 1 1 0 109.043 107.517 1.526 0.039 0.777 C1 C6 #6 N4 3 1 45 0 102.890 104.281 -1.391 0.052 1.221 C5 C6 #6 C10 1 1 1 0 114.226 109.608 4.618 0.385 0.851 C5 C6 #6 N4 1 1 45 0 106.983 105.028 1.955 0.099 1.197 C10 C6 #6 N4 1 1 45 0 107.292 105.028 2.264 0.132 1.197 C2 C7 #7 H10 1 1 5 0 112.365 110.549 1.816 0.045 0.636 C2 C7 #7 H11 1 1 5 0 112.250 110.549 1.701 0.040 0.636 C2 C7 #7 H12 1 1 5 0 111.653 110.549 1.104 0.017 0.636 H10 C7 #7 H11 5 1 5 0 106.111 108.836 -2.725 0.086 0.516 H10 C7 #7 H12 5 1 5 0 106.808 108.836 -2.028 0.047 0.516 H11 C7 #7 H12 5 1 5 0 107.275 108.836 -1.561 0.028 0.516 C3 C8 #8 H7 2 1 5 0 111.312 110.292 1.020 0.014 0.632 C3 C8 #8 H8 2 1 5 0 109.945 110.292 -0.347 0.002 0.632 C3 C8 #8 H9 2 1 5 0 113.486 110.292 3.194 0.138 0.632 H7 C8 #8 H8 5 1 5 0 108.201 108.836 -0.635 0.005 0.516 H7 C8 #8 H9 5 1 5 0 105.572 108.836 -3.264 0.123 0.516 H8 C8 #8 H9 5 1 5 0 108.092 108.836 -0.744 0.006 0.516 C5 C9 #9 H1 1 1 5 0 111.936 110.549 1.387 0.027 0.636 C5 C9 #9 H2 1 1 5 0 111.808 110.549 1.259 0.022 0.636 C5 C9 #9 H3 1 1 5 0 112.666 110.549 2.117 0.062 0.636 H1 C9 #9 H2 5 1 5 0 107.478 108.836 -1.358 0.021 0.516 H1 C9 #9 H3 5 1 5 0 106.274 108.836 -2.562 0.076 0.516 H2 C9 #9 H3 5 1 5 0 106.289 108.836 -2.547 0.075 0.516 C6 C10 #10 H4 1 1 5 0 111.610 110.549 1.061 0.016 0.636 C6 C10 #10 H5 1 1 5 0 112.201 110.549 1.652 0.038 0.636 C6 C10 #10 H6 1 1 5 0 112.104 110.549 1.555 0.033 0.636 H4 C10 #10 H5 5 1 5 0 108.023 108.836 -0.813 0.008 0.516 H4 C10 #10 H6 5 1 5 0 105.484 108.836 -3.352 0.130 0.516 H5 C10 #10 H6 5 1 5 0 107.054 108.836 -1.782 0.036 0.516 C2 N1 #11 O2 1 45 32 0 116.804 118.182 -1.378 0.053 1.260 C2 N1 #11 O3 1 45 32 0 118.530 118.182 0.348 0.003 1.260 O2 N1 #11 O3 32 45 32 0 124.627 128.036 -3.409 0.383 1.467 C4 N2 #12 O4 2 45 32 0 116.528 118.082 -1.554 0.069 1.294 C4 N2 #12 O5 2 45 32 0 116.718 118.082 -1.364 0.053 1.294 O4 N2 #12 O5 32 45 32 0 126.682 128.036 -1.354 0.060 1.467 C5 N3 #13 O6 1 45 32 0 116.409 118.182 -1.773 0.088 1.260 C5 N3 #13 O7 1 45 32 0 118.358 118.182 0.176 0.001 1.260 O6 N3 #13 O7 32 45 32 0 125.026 128.036 -3.010 0.298 1.467 C6 N4 #14 O8 1 45 32 0 116.395 118.182 -1.787 0.089 1.260 C6 N4 #14 O9 1 45 32 0 119.105 118.182 0.923 0.023 1.260 O8 N4 #14 O9 32 45 32 0 124.414 128.036 -3.622 0.433 1.467 TOTAL ANGLE STRAIN ENERGY = 11.2404 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 1 3 1 0 120.396 2.380 0.051 0.109 0.358 C6 C1 #1 C2 1 3 1 0 120.396 2.380 0.048 0.103 0.358 C2 C1 #1 O1 1 3 7 0 120.022 -4.388 0.051 -0.087 0.154 O1 C1 #1 C2 7 3 1 0 120.022 -4.388 0.015 -0.140 0.856 C6 C1 #1 O1 1 3 7 0 119.329 -5.081 0.048 -0.094 0.154 O1 C1 #1 C6 7 3 1 0 119.329 -5.081 0.015 -0.162 0.856 C1 C2 #2 C3 3 1 2 0 114.493 9.664 0.051 0.027 0.022 C3 C2 #2 C1 2 1 3 0 114.493 9.664 0.054 0.272 0.206 C1 C2 #2 C7 3 1 1 0 109.979 2.462 0.051 0.029 0.092 C7 C2 #2 C1 1 1 3 0 109.979 2.462 0.034 0.044 0.211 C1 C2 #2 N1 3 1 45 0 103.260 -1.021 0.051 -0.039 0.300 N1 C2 #2 C1 45 1 3 0 103.260 -1.021 0.069 -0.053 0.300 C3 C2 #2 C7 2 1 1 0 112.456 3.011 0.054 0.081 0.197 C7 C2 #2 C3 1 1 2 0 112.456 3.011 0.034 0.035 0.136 C3 C2 #2 N1 2 1 45 0 107.867 3.889 0.054 0.159 0.300 N1 C2 #2 C3 45 1 2 0 107.867 3.889 0.069 0.203 0.300 C7 C2 #2 N1 1 1 45 0 108.182 3.154 0.034 0.080 0.300 N1 C2 #2 C7 45 1 1 0 108.182 3.154 0.069 0.165 0.300 C2 C3 #3 C4 1 2 2 0 120.758 -1.383 0.054 -0.038 0.203 C4 C3 #3 C2 2 2 1 0 120.758 -1.383 0.023 -0.016 0.207 C2 C3 #3 C8 1 2 1 0 115.080 -2.963 0.054 -0.101 0.250 C8 C3 #3 C2 1 2 1 0 115.080 -2.963 0.039 -0.072 0.250 C4 C3 #3 C8 2 2 1 0 124.151 2.010 0.023 0.024 0.207 C8 C3 #3 C4 1 2 2 0 124.151 2.010 0.039 0.040 0.203 C3 C4 #4 C5 2 2 1 0 128.761 6.620 0.023 0.078 0.207 C5 C4 #4 C3 1 2 2 0 128.761 6.620 0.037 0.125 0.203 C3 C4 #4 N2 2 2 45 0 117.613 8.382 0.023 0.143 0.300 N2 C4 #4 C3 45 2 2 0 117.613 8.382 0.020 0.126 0.300 C5 C4 #4 N2 1 2 45 0 113.580 3.659 0.037 0.102 0.300 N2 C4 #4 C5 45 2 1 0 113.580 3.659 0.020 0.055 0.300 C4 C5 #5 C6 2 1 1 0 112.080 2.635 0.037 0.048 0.197 C6 C5 #5 C4 1 1 2 0 112.080 2.635 0.052 0.047 0.136 C4 C5 #5 C9 2 1 1 0 113.245 3.800 0.037 0.069 0.197 C9 C5 #5 C4 1 1 2 0 113.245 3.800 0.053 0.069 0.136 C4 C5 #5 N3 2 1 45 0 105.316 1.338 0.037 0.037 0.300 N3 C5 #5 C4 45 1 2 0 105.316 1.338 0.061 0.061 0.300 C6 C5 #5 C9 1 1 1 0 112.436 2.828 0.052 0.076 0.206 C9 C5 #5 C6 1 1 1 0 112.436 2.828 0.053 0.078 0.206 C6 C5 #5 N3 1 1 45 0 105.877 0.849 0.052 0.033 0.300 N3 C5 #5 C6 45 1 1 0 105.877 0.849 0.061 0.039 0.300 C9 C5 #5 N3 1 1 45 0 107.214 2.186 0.053 0.087 0.300 N3 C5 #5 C9 45 1 1 0 107.214 2.186 0.061 0.100 0.300 C1 C6 #6 C5 3 1 1 0 115.455 7.938 0.048 0.088 0.092 C5 C6 #6 C1 1 1 3 0 115.455 7.938 0.052 0.219 0.211 C1 C6 #6 C10 3 1 1 0 109.043 1.526 0.048 0.017 0.092 C10 C6 #6 C1 1 1 3 0 109.043 1.526 0.046 0.037 0.211 C1 C6 #6 N4 3 1 45 0 102.890 -1.391 0.048 -0.050 0.300 N4 C6 #6 C1 45 1 3 0 102.890 -1.391 0.047 -0.049 0.300 C5 C6 #6 C10 1 1 1 0 114.226 4.618 0.052 0.125 0.206 C10 C6 #6 C5 1 1 1 0 114.226 4.618 0.046 0.110 0.206 C5 C6 #6 N4 1 1 45 0 106.983 1.955 0.052 0.077 0.300 N4 C6 #6 C5 45 1 1 0 106.983 1.955 0.047 0.069 0.300 C10 C6 #6 N4 1 1 45 0 107.292 2.264 0.046 0.078 0.300 N4 C6 #6 C10 45 1 1 0 107.292 2.264 0.047 0.080 0.300 C2 C7 #7 H10 1 1 5 0 112.365 1.816 0.034 0.035 0.227 H10 C7 #7 C2 5 1 1 0 112.365 1.816 0.000 0.000 0.070 C2 C7 #7 H11 1 1 5 0 112.250 1.701 0.034 0.033 0.227 H11 C7 #7 C2 5 1 1 0 112.250 1.701 0.004 0.001 0.070 C2 C7 #7 H12 1 1 5 0 111.653 1.104 0.034 0.021 0.227 H12 C7 #7 C2 5 1 1 0 111.653 1.104 0.004 0.001 0.070 H10 C7 #7 H11 5 1 5 0 106.111 -2.725 0.000 0.000 0.115 H11 C7 #7 H10 5 1 5 0 106.111 -2.725 0.004 -0.003 0.115 H10 C7 #7 H12 5 1 5 0 106.808 -2.028 0.000 0.000 0.115 H12 C7 #7 H10 5 1 5 0 106.808 -2.028 0.004 -0.002 0.115 H11 C7 #7 H12 5 1 5 0 107.275 -1.561 0.004 -0.002 0.115 H12 C7 #7 H11 5 1 5 0 107.275 -1.561 0.004 -0.002 0.115 C3 C8 #8 H7 2 1 5 0 111.312 1.020 0.039 0.023 0.234 H7 C8 #8 C3 5 1 2 0 111.312 1.020 0.001 0.000 0.088 C3 C8 #8 H8 2 1 5 0 109.945 -0.347 0.039 -0.008 0.234 H8 C8 #8 C3 5 1 2 0 109.945 -0.347 0.002 0.000 0.088 C3 C8 #8 H9 2 1 5 0 113.486 3.194 0.039 0.073 0.234 H9 C8 #8 C3 5 1 2 0 113.486 3.194 0.000 0.000 0.088 H7 C8 #8 H8 5 1 5 0 108.201 -0.635 0.001 0.000 0.115 H8 C8 #8 H7 5 1 5 0 108.201 -0.635 0.002 0.000 0.115 H7 C8 #8 H9 5 1 5 0 105.572 -3.264 0.001 -0.001 0.115 H9 C8 #8 H7 5 1 5 0 105.572 -3.264 0.000 0.000 0.115 H8 C8 #8 H9 5 1 5 0 108.092 -0.744 0.002 0.000 0.115 H9 C8 #8 H8 5 1 5 0 108.092 -0.744 0.000 0.000 0.115 C5 C9 #9 H1 1 1 5 0 111.936 1.387 0.053 0.042 0.227 H1 C9 #9 C5 5 1 1 0 111.936 1.387 0.003 0.001 0.070 C5 C9 #9 H2 1 1 5 0 111.808 1.259 0.053 0.038 0.227 H2 C9 #9 C5 5 1 1 0 111.808 1.259 0.003 0.001 0.070 C5 C9 #9 H3 1 1 5 0 112.666 2.117 0.053 0.064 0.227 H3 C9 #9 C5 5 1 1 0 112.666 2.117 0.004 0.001 0.070 H1 C9 #9 H2 5 1 5 0 107.478 -1.358 0.003 -0.001 0.115 H2 C9 #9 H1 5 1 5 0 107.478 -1.358 0.003 -0.001 0.115 H1 C9 #9 H3 5 1 5 0 106.274 -2.562 0.003 -0.002 0.115 H3 C9 #9 H1 5 1 5 0 106.274 -2.562 0.004 -0.003 0.115 H2 C9 #9 H3 5 1 5 0 106.289 -2.547 0.003 -0.002 0.115 H3 C9 #9 H2 5 1 5 0 106.289 -2.547 0.004 -0.003 0.115 C6 C10 #10 H4 1 1 5 0 111.610 1.061 0.046 0.028 0.227 H4 C10 #10 C6 5 1 1 0 111.610 1.061 0.003 0.001 0.070 C6 C10 #10 H5 1 1 5 0 112.201 1.652 0.046 0.043 0.227 H5 C10 #10 C6 5 1 1 0 112.201 1.652 0.002 0.001 0.070 C6 C10 #10 H6 1 1 5 0 112.104 1.555 0.046 0.041 0.227 H6 C10 #10 C6 5 1 1 0 112.104 1.555 0.005 0.001 0.070 H4 C10 #10 H5 5 1 5 0 108.023 -0.813 0.003 -0.001 0.115 H5 C10 #10 H4 5 1 5 0 108.023 -0.813 0.002 -0.001 0.115 H4 C10 #10 H6 5 1 5 0 105.484 -3.352 0.003 -0.003 0.115 H6 C10 #10 H4 5 1 5 0 105.484 -3.352 0.005 -0.005 0.115 H5 C10 #10 H6 5 1 5 0 107.054 -1.782 0.002 -0.001 0.115 H6 C10 #10 H5 5 1 5 0 107.054 -1.782 0.005 -0.002 0.115 C2 N1 #11 O2 1 45 32 0 116.804 -1.378 0.069 -0.072 0.300 O2 N1 #11 C2 32 45 1 0 116.804 -1.378 0.004 -0.004 0.300 C2 N1 #11 O3 1 45 32 0 118.530 0.348 0.069 0.018 0.300 O3 N1 #11 C2 32 45 1 0 118.530 0.348 0.005 0.001 0.300 O2 N1 #11 O3 32 45 32 0 124.627 -3.409 0.004 -0.010 0.300 O3 N1 #11 O2 32 45 32 0 124.627 -3.409 0.005 -0.013 0.300 C4 N2 #12 O4 2 45 32 0 116.528 -1.554 0.020 -0.023 0.300 O4 N2 #12 C4 32 45 2 0 116.528 -1.554 -0.001 0.002 0.300 C4 N2 #12 O5 2 45 32 0 116.718 -1.364 0.020 -0.021 0.300 O5 N2 #12 C4 32 45 2 0 116.718 -1.364 0.001 -0.001 0.300 O4 N2 #12 O5 32 45 32 0 126.682 -1.354 -0.001 0.001 0.300 O5 N2 #12 O4 32 45 32 0 126.682 -1.354 0.001 -0.001 0.300 C5 N3 #13 O6 1 45 32 0 116.409 -1.773 0.061 -0.081 0.300 O6 N3 #13 C5 32 45 1 0 116.409 -1.773 0.001 -0.001 0.300 C5 N3 #13 O7 1 45 32 0 118.358 0.176 0.061 0.008 0.300 O7 N3 #13 C5 32 45 1 0 118.358 0.176 0.002 0.000 0.300 O6 N3 #13 O7 32 45 32 0 125.026 -3.010 0.001 -0.001 0.300 O7 N3 #13 O6 32 45 32 0 125.026 -3.010 0.002 -0.005 0.300 C6 N4 #14 O8 1 45 32 0 116.395 -1.787 0.047 -0.063 0.300 O8 N4 #14 C6 32 45 1 0 116.395 -1.787 0.002 -0.003 0.300 C6 N4 #14 O9 1 45 32 0 119.105 0.923 0.047 0.033 0.300 O9 N4 #14 C6 32 45 1 0 119.105 0.923 0.001 0.001 0.300 O8 N4 #14 O9 32 45 32 0 124.414 -3.622 0.002 -0.007 0.300 O9 N4 #14 O8 32 45 32 0 124.414 -3.622 0.001 -0.002 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 2.9020 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 O1 #15 1 3 1 7 5.040 0.081 0.146 C2 C1 O1 C6 #6 1 3 7 1 -5.021 0.081 0.146 C6 C1 O1 C2 #2 1 3 7 1 4.986 0.080 0.146 C2 C3 C4 C8 #8 1 2 2 1 1.048 0.001 0.030 C2 C3 C8 C4 #4 1 2 1 2 -0.994 0.001 0.030 C4 C3 C8 C2 #2 2 2 1 1 1.088 0.001 0.030 C3 C4 C5 N2 #12 2 2 1 45 -2.338 0.002 0.020 C3 C4 N2 C5 #5 2 2 45 1 2.058 0.002 0.020 C5 C4 N2 C3 #3 1 2 45 2 -1.989 0.002 0.020 C2 N1 O2 O3 #17 1 45 32 32 -1.898 0.012 0.150 C2 N1 O3 O2 #16 1 45 32 32 1.928 0.012 0.150 O2 N1 O3 C2 #2 32 45 32 1 -2.059 0.014 0.150 C4 N2 O4 O5 #19 2 45 32 32 -2.585 0.022 0.150 C4 N2 O5 O4 #18 2 45 32 32 2.589 0.022 0.150 O4 N2 O5 C4 #4 32 45 32 2 -2.884 0.027 0.150 C5 N3 O6 O7 #21 1 45 32 32 -4.375 0.063 0.150 C5 N3 O7 O6 #20 1 45 32 32 4.452 0.065 0.150 O6 N3 O7 C5 #5 32 45 32 1 -4.785 0.075 0.150 C6 N4 O8 O9 #23 1 45 32 32 -2.826 0.026 0.150 C6 N4 O9 O8 #22 1 45 32 32 2.897 0.028 0.150 O8 N4 O9 C6 #6 32 45 32 1 -3.068 0.031 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6473 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 3 1 2 2 0 0.287 -1.004 -0.577 -0.482 -0.427 C1 C2 #2 C3 #3 C8 3 1 2 1 0 -178.555 0.000 0.565 -0.554 0.234 C1 C2 #2 C7 #7 H10 3 1 1 5 0 -76.301 -0.104 -0.256 0.058 0.000 C1 C2 #2 C7 #7 H11 3 1 1 5 0 164.191 -0.001 -0.256 0.058 0.000 C1 C2 #2 C7 #7 H12 3 1 1 5 0 43.684 -0.193 -0.256 0.058 0.000 C1 C2 #2 N1 #11 O2 3 1 45 32 0 69.632 0.006 0.000 0.000 0.100 C1 C2 #2 N1 #11 O3 3 1 45 32 0 -112.529 0.096 0.000 0.000 0.100 C1 C6 #6 C5 #5 C4 3 1 1 2 0 -28.969 0.158 0.000 0.000 0.300 C1 C6 #6 C5 #5 C9 3 1 1 1 0 -157.893 0.023 0.066 -0.156 0.143 C1 C6 #6 C5 #5 N3 3 1 1 45 0 85.344 0.114 0.000 0.000 0.300 C1 C6 #6 C10 #10 H4 3 1 1 5 0 -59.948 -0.149 -0.256 0.058 0.000 C1 C6 #6 C10 #10 H5 3 1 1 5 0 178.646 0.000 -0.256 0.058 0.000 C1 C6 #6 C10 #10 H6 3 1 1 5 0 58.140 -0.154 -0.256 0.058 0.000 C1 C6 #6 N4 #14 O8 3 1 45 32 0 64.453 0.001 0.000 0.000 0.100 C1 C6 #6 N4 #14 O9 3 1 45 32 0 -118.782 0.100 0.000 0.000 0.100 C2 C1 #1 C6 #6 C5 1 3 1 1 0 33.644 0.370 0.103 0.177 0.545 C2 C1 #1 C6 #6 C10 1 3 1 1 0 163.815 0.108 0.103 0.177 0.545 C2 C1 #1 C6 #6 N4 1 3 1 45 0 -82.510 0.170 0.000 0.000 0.550 C2 C3 #3 C4 #4 C5 1 2 2 1 0 1.959 -0.389 -0.403 12.000 0.000 C2 C3 #3 C4 #4 N2 1 2 2 45 0 179.319 0.002 0.000 12.000 0.000 C2 C3 #3 C8 #8 H7 1 2 1 5 0 41.945 -0.037 0.000 -0.184 0.220 C2 C3 #3 C8 #8 H8 1 2 1 5 0 -77.939 -0.131 0.000 -0.184 0.220 C2 C3 #3 C8 #8 H9 1 2 1 5 0 160.871 0.031 0.000 -0.184 0.220 C3 C2 #2 C1 #1 C6 2 1 3 1 0 -18.506 0.431 0.000 0.000 0.550 C3 C2 #2 C1 #1 O1 2 1 3 7 0 167.317 0.056 -0.758 0.112 0.563 C3 C2 #2 C7 #7 H10 2 1 1 5 0 52.571 0.004 0.321 -0.411 0.144 C3 C2 #2 C7 #7 H11 2 1 1 5 0 -66.937 -0.120 0.321 -0.411 0.144 C3 C2 #2 C7 #7 H12 2 1 1 5 0 172.557 0.000 0.321 -0.411 0.144 C3 C2 #2 N1 #11 O2 2 1 45 32 0 -51.934 0.004 0.000 0.000 0.100 C3 C2 #2 N1 #11 O3 2 1 45 32 0 125.905 0.098 0.000 0.000 0.100 C3 C4 #4 C5 #5 C6 2 2 1 1 0 12.883 -1.035 -0.494 0.274 -0.630 C3 C4 #4 C5 #5 C9 2 2 1 1 0 141.381 -0.400 -0.494 0.274 -0.630 C3 C4 #4 C5 #5 N3 2 2 1 45 0 -101.775 -0.513 0.000 0.000 -0.650 C3 C4 #4 N2 #12 O4 2 2 45 32 0 115.398 1.805 0.000 2.212 0.000 C3 C4 #4 N2 #12 O5 2 2 45 32 0 -67.496 1.888 0.000 2.212 0.000 C4 C3 #3 C2 #2 C7 2 2 1 1 0 -126.195 -0.536 -0.494 0.274 -0.630 C4 C3 #3 C2 #2 N1 2 2 1 45 0 114.597 -0.637 0.000 0.000 -0.650 C4 C3 #3 C8 #8 H7 2 2 1 5 0 -136.854 -0.561 0.501 -0.410 -0.535 C4 C3 #3 C8 #8 H8 2 2 1 5 0 103.263 -0.634 0.501 -0.410 -0.535 C4 C3 #3 C8 #8 H9 2 2 1 5 0 -17.927 0.024 0.501 -0.410 -0.535 C4 C5 #5 C6 #6 C10 2 1 1 1 0 -156.590 0.250 -0.295 0.438 0.584 C4 C5 #5 C6 #6 N4 2 1 1 45 0 84.840 0.110 0.000 0.000 0.300 C4 C5 #5 C9 #9 H1 2 1 1 5 0 -53.729 -0.008 0.321 -0.411 0.144 C4 C5 #5 C9 #9 H2 2 1 1 5 0 -174.385 0.000 0.321 -0.411 0.144 C4 C5 #5 C9 #9 H3 2 1 1 5 0 65.979 -0.114 0.321 -0.411 0.144 C4 C5 #5 N3 #13 O6 2 1 45 32 0 52.372 0.004 0.000 0.000 0.100 C4 C5 #5 N3 #13 O7 2 1 45 32 0 -132.601 0.090 0.000 0.000 0.100 C5 C4 #4 C3 #3 C8 1 2 2 1 0 -179.308 0.002 -0.403 12.000 0.000 C5 C4 #4 N2 #12 O4 1 2 45 32 0 -66.847 1.860 0.000 2.200 0.000 C5 C4 #4 N2 #12 O5 1 2 45 32 0 110.258 1.936 0.000 2.200 0.000 C5 C6 #6 C1 #1 O1 1 1 3 7 0 -152.139 0.223 0.825 0.139 0.325 C5 C6 #6 C10 #10 H4 1 1 1 5 0 70.889 -0.117 0.639 -0.630 0.264 C5 C6 #6 C10 #10 H5 1 1 1 5 0 -50.517 0.163 0.639 -0.630 0.264 C5 C6 #6 C10 #10 H6 1 1 1 5 0 -171.024 0.003 0.639 -0.630 0.264 C5 C6 #6 N4 #14 O8 1 1 45 32 0 -57.614 0.000 0.000 0.000 0.100 C5 C6 #6 N4 #14 O9 1 1 45 32 0 119.151 0.100 0.000 0.000 0.100 C6 C1 #1 C2 #2 C7 1 3 1 1 0 109.247 0.695 0.103 0.177 0.545 C6 C1 #1 C2 #2 N1 1 3 1 45 0 -135.490 0.464 0.000 0.000 0.550 C6 C5 #5 C4 #4 N2 1 1 2 45 0 -164.566 0.000 0.000 0.000 0.000 C6 C5 #5 C9 #9 H1 1 1 1 5 0 74.585 -0.144 0.639 -0.630 0.264 C6 C5 #5 C9 #9 H2 1 1 1 5 0 -46.071 0.248 0.639 -0.630 0.264 C6 C5 #5 C9 #9 H3 1 1 1 5 0 -165.707 0.007 0.639 -0.630 0.264 C6 C5 #5 N3 #13 O6 1 1 45 32 0 -66.516 0.003 0.000 0.000 0.100 C6 C5 #5 N3 #13 O7 1 1 45 32 0 108.511 0.091 0.000 0.000 0.100 C7 C2 #2 C1 #1 O1 1 1 3 7 0 -64.930 0.707 0.825 0.139 0.325 C7 C2 #2 C3 #3 C8 1 1 2 1 0 54.963 0.533 0.419 0.296 0.282 C7 C2 #2 N1 #11 O2 1 1 45 32 0 -173.825 0.003 0.000 0.000 0.100 C7 C2 #2 N1 #11 O3 1 1 45 32 0 4.015 0.099 0.000 0.000 0.100 C8 C3 #3 C2 #2 N1 1 2 1 45 0 -64.245 0.000 0.000 0.000 0.000 C8 C3 #3 C4 #4 N2 1 2 2 45 0 -1.947 0.014 0.000 12.000 0.000 C9 C5 #5 C4 #4 N2 1 1 2 45 0 -36.068 0.000 0.000 0.000 0.000 C9 C5 #5 C6 #6 C10 1 1 1 1 0 74.486 0.743 0.103 0.681 0.332 C9 C5 #5 C6 #6 N4 1 1 1 45 0 -44.083 0.049 0.000 0.000 0.300 C9 C5 #5 N3 #13 O6 1 1 45 32 0 173.251 0.003 0.000 0.000 0.100 C9 C5 #5 N3 #13 O7 1 1 45 32 0 -11.721 0.091 0.000 0.000 0.100 C10 C6 #6 C1 #1 O1 1 1 3 7 0 -21.968 1.043 0.825 0.139 0.325 C10 C6 #6 C5 #5 N3 1 1 1 45 0 -42.277 0.060 0.000 0.000 0.300 C10 C6 #6 N4 #14 O8 1 1 45 32 0 179.400 0.000 0.000 0.000 0.100 C10 C6 #6 N4 #14 O9 1 1 45 32 0 -3.834 0.099 0.000 0.000 0.100 N1 C2 #2 C1 #1 O1 45 1 3 7 0 50.333 0.262 0.000 0.400 0.400 N1 C2 #2 C7 #7 H10 45 1 1 5 0 171.595 0.014 0.000 0.000 0.300 N1 C2 #2 C7 #7 H11 45 1 1 5 0 52.087 0.013 0.000 0.000 0.300 N1 C2 #2 C7 #7 H12 45 1 1 5 0 -68.419 0.014 0.000 0.000 0.300 N2 C4 #4 C5 #5 N3 45 2 1 45 0 80.777 0.000 0.000 0.000 0.000 N3 C5 #5 C6 #6 N4 45 1 1 45 0 -160.846 0.069 0.000 0.000 0.300 N3 C5 #5 C9 #9 H1 45 1 1 5 0 -169.452 0.022 0.000 0.000 0.300 N3 C5 #5 C9 #9 H2 45 1 1 5 0 69.891 0.020 0.000 0.000 0.300 N3 C5 #5 C9 #9 H3 45 1 1 5 0 -49.744 0.021 0.000 0.000 0.300 N4 C6 #6 C1 #1 O1 45 1 3 7 0 91.707 0.617 0.000 0.400 0.400 N4 C6 #6 C10 #10 H4 45 1 1 5 0 -170.717 0.017 0.000 0.000 0.300 N4 C6 #6 C10 #10 H5 45 1 1 5 0 67.877 0.013 0.000 0.000 0.300 N4 C6 #6 C10 #10 H6 45 1 1 5 0 -52.630 0.011 0.000 0.000 0.300 TOTAL TORSION STRAIN ENERGY = 9.2965 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -90.773 53.568 123.561 -69.993 -150.879 6.537 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.879 2.254 3.556 -1.302 2.521 4.095 0.067 C5 #5 C2 #2 3.096 0.538 1.184 -0.646 13.165 3.938 0.068 C6 #6 C3 #3 2.992 1.355 2.336 -0.981 -6.815 4.075 0.067 C7 #7 C4 #4 3.646 -0.009 0.266 -0.275 0.000 4.075 0.067 C7 #7 C5 #5 4.269 -0.056 0.024 -0.080 0.000 3.938 0.068 C7 #7 C6 #6 3.640 -0.044 0.182 -0.226 0.000 3.938 0.068 C8 #8 C1 #1 3.962 -0.068 0.068 -0.135 3.844 3.961 0.068 C8 #8 C5 #5 3.994 -0.067 0.056 -0.123 3.220 3.938 0.068 C8 #8 C6 #6 4.505 -0.044 0.012 -0.056 3.034 3.938 0.068 C8 #8 C7 #7 3.057 0.651 1.351 -0.700 0.000 3.938 0.068 C9 #9 C1 #1 3.959 -0.068 0.068 -0.136 0.000 3.961 0.068 C9 #9 C2 #2 4.466 -0.046 0.013 -0.059 0.000 3.938 0.068 C9 #9 C3 #3 3.801 -0.050 0.160 -0.210 0.000 4.075 0.067 C10 #10 C2 #2 3.960 -0.068 0.063 -0.131 0.000 3.938 0.068 C10 #10 C3 #3 4.441 -0.054 0.022 -0.076 0.000 4.075 0.067 C10 #10 C4 #4 3.913 -0.062 0.111 -0.173 0.000 4.075 0.067 C10 #10 C9 #9 3.286 0.173 0.612 -0.439 0.000 3.938 0.068 N1 #11 C4 #4 3.504 0.102 0.496 -0.394 3.710 4.115 0.069 N1 #11 C5 #5 4.109 -0.067 0.047 -0.114 24.165 3.984 0.070 N1 #11 C6 #6 3.750 -0.057 0.150 -0.207 15.787 3.984 0.070 N1 #11 C8 #8 3.060 0.786 1.558 -0.772 8.852 3.984 0.070 N2 #12 C1 #1 4.329 -0.059 0.026 -0.084 28.388 4.006 0.070 N2 #12 C2 #2 3.834 -0.066 0.114 -0.179 23.542 3.984 0.070 N2 #12 C6 #6 3.843 -0.066 0.110 -0.177 16.100 3.984 0.070 N2 #12 C8 #8 2.882 1.705 2.839 -1.133 9.810 3.984 0.070 N2 #12 C9 #9 2.848 1.953 3.174 -1.221 0.000 3.984 0.070 N3 #13 C1 #1 3.284 0.265 0.774 -0.509 26.769 4.006 0.070 N3 #13 C2 #2 3.851 -0.067 0.108 -0.174 29.918 3.984 0.070 N3 #13 C3 #3 3.415 0.200 0.665 -0.465 -15.888 4.115 0.069 N3 #13 C10 #10 2.821 2.180 3.479 -1.299 0.000 3.984 0.070 N3 #13 N1 #11 4.355 -0.060 0.026 -0.087 48.224 4.028 0.072 N3 #13 N2 #12 3.102 0.783 1.569 -0.786 52.813 4.028 0.072 N4 #14 C2 #2 3.249 0.293 0.818 -0.526 26.534 3.984 0.070 N4 #14 C3 #3 3.553 0.062 0.421 -0.360 -20.372 4.115 0.069 N4 #14 C4 #4 3.223 0.583 1.259 -0.676 4.029 4.115 0.069 N4 #14 C7 #7 3.604 -0.024 0.244 -0.268 0.000 3.984 0.070 N4 #14 C9 #9 2.821 2.179 3.478 -1.299 0.000 3.984 0.070 N4 #14 N1 #11 4.629 -0.046 0.012 -0.058 45.397 4.028 0.072 N4 #14 N2 #12 4.341 -0.061 0.027 -0.088 50.543 4.028 0.072 N4 #14 N3 #13 3.783 -0.058 0.160 -0.218 41.567 4.028 0.072 O1 #15 C3 #3 3.722 -0.054 0.116 -0.169 10.401 3.916 0.061 O1 #15 C4 #4 4.100 -0.056 0.034 -0.090 -3.019 3.916 0.061 O1 #15 C5 #5 3.710 -0.067 0.075 -0.142 -14.286 3.747 0.067 O1 #15 C7 #7 3.027 0.333 0.865 -0.532 0.000 3.747 0.067 O1 #15 C10 #10 2.724 1.530 2.577 -1.046 0.000 3.747 0.067 O1 #15 N1 #11 2.774 1.491 2.527 -1.036 -40.202 3.805 0.067 O1 #15 N3 #13 4.135 -0.055 0.023 -0.078 -36.172 3.805 0.067 O1 #15 N4 #14 3.107 0.273 0.773 -0.500 -35.960 3.805 0.067 O2 #16 C1 #1 2.894 0.937 1.765 -0.828 -19.705 3.823 0.068 O2 #16 C3 #3 2.831 1.775 2.892 -1.117 12.424 3.955 0.064 O2 #16 C4 #4 3.505 0.005 0.288 -0.283 -3.215 3.955 0.064 O2 #16 C5 #5 4.014 -0.062 0.033 -0.096 -16.080 3.795 0.069 O2 #16 C6 #6 3.931 -0.066 0.044 -0.110 -13.066 3.795 0.069 O2 #16 C7 #7 3.644 -0.065 0.115 -0.180 0.000 3.795 0.069 O2 #16 C8 #8 3.437 -0.025 0.238 -0.263 -6.844 3.795 0.069 O2 #16 N3 #13 3.821 -0.070 0.077 -0.147 -35.673 3.850 0.070 O2 #16 O1 #15 3.276 -0.046 0.214 -0.260 29.590 3.559 0.076 O3 #17 C1 #1 3.304 0.059 0.412 -0.353 -17.300 3.823 0.068 O3 #17 C3 #3 3.465 0.026 0.330 -0.304 10.182 3.955 0.064 O3 #17 C7 #7 2.650 2.503 3.905 -1.402 0.000 3.795 0.069 O3 #17 C8 #8 3.680 -0.067 0.102 -0.169 -6.398 3.795 0.069 O3 #17 O1 #15 3.330 -0.059 0.175 -0.234 29.120 3.559 0.076 O4 #18 C3 #3 3.271 0.201 0.643 -0.442 10.778 3.955 0.064 O4 #18 C5 #5 2.957 0.627 1.322 -0.696 -16.295 3.795 0.069 O4 #18 C8 #8 3.692 -0.067 0.098 -0.165 -6.377 3.795 0.069 O4 #18 C9 #9 3.257 0.078 0.451 -0.373 0.000 3.795 0.069 O4 #18 N3 #13 2.959 0.780 1.550 -0.771 -45.898 3.850 0.070 O5 #19 C2 #2 4.372 -0.044 0.011 -0.054 -17.158 3.795 0.069 O5 #19 C3 #3 2.929 1.182 2.081 -0.899 12.017 3.955 0.064 O5 #19 C5 #5 3.323 0.029 0.357 -0.328 -14.531 3.795 0.069 O5 #19 C8 #8 3.046 0.387 0.962 -0.575 -7.707 3.795 0.069 O5 #19 C9 #9 3.334 0.022 0.343 -0.321 0.000 3.795 0.069 O5 #19 N3 #13 4.221 -0.055 0.021 -0.077 -32.336 3.850 0.070 O6 #20 C1 #1 3.134 0.256 0.752 -0.496 -24.293 3.823 0.068 O6 #20 C2 #2 3.543 -0.052 0.164 -0.216 -21.116 3.795 0.069 O6 #20 C3 #3 3.313 0.150 0.557 -0.407 14.192 3.955 0.064 O6 #20 C4 #4 2.755 2.396 3.722 -1.327 -3.056 3.955 0.064 O6 #20 C6 #6 2.912 0.785 1.553 -0.768 -13.168 3.795 0.069 O6 #20 C9 #9 3.637 -0.064 0.118 -0.182 0.000 3.795 0.069 O6 #20 C10 #10 3.247 0.087 0.469 -0.381 0.000 3.795 0.069 O6 #20 N1 #11 3.606 -0.055 0.160 -0.215 -37.776 3.850 0.070 O6 #20 N2 #12 3.564 -0.047 0.184 -0.232 -39.922 3.850 0.070 O6 #20 N4 #14 4.380 -0.047 0.013 -0.060 -31.176 3.850 0.070 O6 #20 O1 #15 3.830 -0.064 0.029 -0.094 25.367 3.559 0.076 O6 #20 O2 #16 2.832 0.653 1.403 -0.750 31.158 3.620 0.076 O6 #20 O4 #18 3.367 -0.055 0.190 -0.245 26.279 3.620 0.076 O7 #21 C1 #1 4.365 -0.045 0.012 -0.057 -17.521 3.823 0.068 O7 #21 C4 #4 3.446 0.037 0.353 -0.316 -2.452 3.955 0.064 O7 #21 C6 #6 3.315 0.034 0.366 -0.333 -11.591 3.795 0.069 O7 #21 C9 #9 2.633 2.680 4.140 -1.460 0.000 3.795 0.069 O7 #21 C10 #10 3.241 0.093 0.478 -0.385 0.000 3.795 0.069 O7 #21 N2 #12 3.785 -0.070 0.087 -0.157 -37.626 3.850 0.070 O7 #21 N4 #14 4.464 -0.043 0.010 -0.053 -30.596 3.850 0.070 O7 #21 O4 #18 3.394 -0.060 0.172 -0.232 26.070 3.620 0.076 O8 #22 C1 #1 2.811 1.369 2.368 -0.999 -20.282 3.823 0.068 O8 #22 C2 #2 3.051 0.376 0.945 -0.569 -24.468 3.795 0.069 O8 #22 C3 #3 3.126 0.468 1.060 -0.592 15.026 3.955 0.064 O8 #22 C4 #4 3.010 0.824 1.579 -0.755 -3.736 3.955 0.064 O8 #22 C5 #5 2.845 1.083 1.975 -0.892 -16.930 3.795 0.069 O8 #22 C7 #7 3.072 0.332 0.877 -0.545 0.000 3.795 0.069 O8 #22 C8 #8 4.235 -0.051 0.017 -0.067 -5.569 3.795 0.069 O8 #22 C9 #9 3.136 0.219 0.696 -0.476 0.000 3.795 0.069 O8 #22 C10 #10 3.626 -0.063 0.123 -0.186 0.000 3.795 0.069 O8 #22 N2 #12 3.979 -0.067 0.046 -0.113 -35.814 3.850 0.070 O8 #22 N3 #13 4.332 -0.049 0.015 -0.065 -31.518 3.850 0.070 O8 #22 O1 #15 3.685 -0.072 0.048 -0.121 26.349 3.559 0.076 O8 #22 O5 #19 3.993 -0.059 0.021 -0.080 22.209 3.620 0.076 O9 #23 C1 #1 3.328 0.041 0.377 -0.337 -17.174 3.823 0.068 O9 #23 C2 #2 4.383 -0.043 0.010 -0.054 -17.117 3.795 0.069 O9 #23 C4 #4 4.377 -0.049 0.017 -0.066 -2.582 3.955 0.064 O9 #23 C5 #5 3.410 -0.015 0.262 -0.277 -14.165 3.795 0.069 O9 #23 C9 #9 3.387 -0.006 0.284 -0.290 0.000 3.795 0.069 O9 #23 C10 #10 2.622 2.807 4.309 -1.502 0.000 3.795 0.069 O9 #23 O1 #15 3.708 -0.071 0.045 -0.116 26.190 3.559 0.076 H1 #24 C3 #3 3.874 -0.024 0.019 -0.043 0.000 3.793 0.025 H1 #24 C4 #4 2.812 0.445 0.786 -0.341 0.000 3.793 0.025 H1 #24 C6 #6 2.986 0.082 0.271 -0.189 0.000 3.599 0.028 H1 #24 C10 #10 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028 H1 #24 N2 #12 2.986 0.120 0.330 -0.211 0.000 3.667 0.028 H1 #24 N3 #13 3.468 -0.024 0.056 -0.080 0.000 3.667 0.028 H1 #24 N4 #14 2.657 0.664 1.109 -0.445 0.000 3.667 0.028 H1 #24 O4 #18 3.689 -0.027 0.011 -0.038 0.000 3.368 0.034 H1 #24 O5 #19 3.057 -0.014 0.116 -0.130 0.000 3.368 0.034 H1 #24 O8 #22 2.625 0.312 0.659 -0.347 0.000 3.368 0.034 H1 #24 O9 #23 3.206 -0.031 0.064 -0.095 0.000 3.368 0.034 H2 #25 C4 #4 3.522 -0.017 0.063 -0.080 0.000 3.793 0.025 H2 #25 C6 #6 2.766 0.313 0.622 -0.309 0.000 3.599 0.028 H2 #25 C10 #10 2.932 0.120 0.332 -0.213 0.000 3.599 0.028 H2 #25 N2 #12 3.921 -0.024 0.012 -0.036 0.000 3.667 0.028 H2 #25 N3 #13 2.837 0.281 0.574 -0.293 0.000 3.667 0.028 H2 #25 N4 #14 2.927 0.171 0.410 -0.239 0.000 3.667 0.028 H2 #25 O7 #21 2.651 0.268 0.593 -0.326 0.000 3.368 0.034 H2 #25 O8 #22 3.569 -0.031 0.016 -0.047 0.000 3.368 0.034 H2 #25 O9 #23 3.100 -0.021 0.097 -0.118 0.000 3.368 0.034 H3 #26 C4 #4 2.915 0.274 0.545 -0.271 0.000 3.793 0.025 H3 #26 C6 #6 3.548 -0.028 0.034 -0.062 0.000 3.599 0.028 H3 #26 N2 #12 2.668 0.633 1.067 -0.434 0.000 3.667 0.028 H3 #26 N3 #13 2.686 0.581 0.996 -0.415 0.000 3.667 0.028 H3 #26 N4 #14 3.904 -0.024 0.012 -0.037 0.000 3.667 0.028 H3 #26 O4 #18 2.737 0.154 0.419 -0.265 0.000 3.368 0.034 H3 #26 O5 #19 3.170 -0.028 0.074 -0.102 0.000 3.368 0.034 H3 #26 O7 #21 2.530 0.525 0.964 -0.439 0.000 3.368 0.034 H4 #27 C1 #1 2.779 0.327 0.639 -0.312 0.000 3.633 0.027 H4 #27 C5 #5 2.977 0.088 0.281 -0.193 0.000 3.599 0.028 H4 #27 C9 #9 3.866 -0.024 0.011 -0.035 0.000 3.599 0.028 H4 #27 N3 #13 2.615 0.800 1.293 -0.493 0.000 3.667 0.028 H4 #27 N4 #14 3.451 -0.023 0.060 -0.082 0.000 3.667 0.028 H4 #27 O1 #15 2.826 0.035 0.226 -0.191 0.000 3.280 0.036 H4 #27 O6 #20 2.723 0.169 0.443 -0.274 0.000 3.368 0.034 H4 #27 O7 #21 3.009 -0.004 0.140 -0.144 0.000 3.368 0.034 H5 #28 C1 #1 3.493 -0.026 0.045 -0.071 0.000 3.633 0.027 H5 #28 C5 #5 2.832 0.220 0.485 -0.266 0.000 3.599 0.028 H5 #28 C9 #9 2.968 0.093 0.290 -0.196 0.000 3.599 0.028 H5 #28 N3 #13 2.990 0.117 0.326 -0.209 0.000 3.667 0.028 H5 #28 N4 #14 2.811 0.320 0.630 -0.310 0.000 3.667 0.028 H5 #28 O7 #21 3.006 -0.003 0.142 -0.144 0.000 3.368 0.034 H5 #28 O9 #23 2.665 0.246 0.561 -0.315 0.000 3.368 0.034 H5 #28 H2 #25 2.286 0.235 0.470 -0.235 0.000 2.970 0.022 H6 #29 C1 #1 2.773 0.338 0.654 -0.316 0.000 3.633 0.027 H6 #29 C5 #5 3.566 -0.028 0.032 -0.060 0.000 3.599 0.028 H6 #29 N3 #13 3.891 -0.025 0.013 -0.038 0.000 3.667 0.028 H6 #29 N4 #14 2.687 0.580 0.994 -0.414 0.000 3.667 0.028 H6 #29 O1 #15 2.546 0.349 0.723 -0.374 0.000 3.280 0.036 H6 #29 O9 #23 2.500 0.612 1.086 -0.474 0.000 3.368 0.034 H7 #30 C2 #2 2.733 0.370 0.704 -0.334 0.000 3.599 0.028 H7 #30 C4 #4 3.339 0.007 0.119 -0.113 0.000 3.793 0.025 H7 #30 C7 #7 3.166 0.008 0.137 -0.129 0.000 3.599 0.028 H7 #30 N1 #11 2.646 0.697 1.154 -0.457 0.000 3.667 0.028 H7 #30 N2 #12 3.795 -0.026 0.018 -0.044 0.000 3.667 0.028 H7 #30 O2 #16 3.025 -0.008 0.131 -0.139 0.000 3.368 0.034 H7 #30 O3 #17 3.023 -0.007 0.133 -0.140 0.000 3.368 0.034 H8 #31 C2 #2 2.979 0.086 0.278 -0.192 0.000 3.599 0.028 H8 #31 C4 #4 3.146 0.072 0.238 -0.166 0.000 3.793 0.025 H8 #31 C7 #7 2.911 0.137 0.359 -0.223 0.000 3.599 0.028 H8 #31 N1 #11 3.698 -0.028 0.025 -0.052 0.000 3.667 0.028 H8 #31 N2 #12 3.426 -0.021 0.065 -0.086 0.000 3.667 0.028 H8 #31 O5 #19 3.210 -0.031 0.063 -0.094 0.000 3.368 0.034 H9 #32 C2 #2 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028 H9 #32 C4 #4 2.740 0.609 1.011 -0.402 0.000 3.793 0.025 H9 #32 N1 #11 3.901 -0.025 0.012 -0.037 0.000 3.667 0.028 H9 #32 N2 #12 2.518 1.201 1.828 -0.627 0.000 3.667 0.028 H9 #32 O4 #18 3.128 -0.024 0.087 -0.112 0.000 3.368 0.034 H9 #32 O5 #19 2.630 0.303 0.646 -0.343 0.000 3.368 0.034 H10 #33 C1 #1 2.933 0.139 0.359 -0.220 0.000 3.633 0.027 H10 #33 C3 #3 2.787 0.497 0.858 -0.361 0.000 3.793 0.025 H10 #33 C4 #4 3.645 -0.023 0.041 -0.064 0.000 3.793 0.025 H10 #33 C6 #6 3.646 -0.028 0.024 -0.052 0.000 3.599 0.028 H10 #33 C8 #8 3.297 -0.015 0.084 -0.099 0.000 3.599 0.028 H10 #33 N1 #11 3.477 -0.024 0.054 -0.079 0.000 3.667 0.028 H10 #33 N4 #14 3.187 0.018 0.157 -0.138 0.000 3.667 0.028 H10 #33 O1 #15 3.571 -0.029 0.012 -0.041 0.000 3.280 0.036 H10 #33 O8 #22 2.371 1.143 1.808 -0.664 0.000 3.368 0.034 H10 #33 H8 #31 2.888 -0.021 0.031 -0.052 0.000 2.970 0.022 H11 #34 C1 #1 3.484 -0.025 0.047 -0.072 0.000 3.633 0.027 H11 #34 C3 #3 2.896 0.300 0.582 -0.282 0.000 3.793 0.025 H11 #34 C8 #8 2.822 0.232 0.503 -0.272 0.000 3.599 0.028 H11 #34 N1 #11 2.705 0.534 0.931 -0.397 0.000 3.667 0.028 H11 #34 O3 #17 2.524 0.543 0.990 -0.447 0.000 3.368 0.034 H11 #34 H7 #30 2.695 -0.009 0.072 -0.081 0.000 2.970 0.022 H11 #34 H8 #31 2.527 0.033 0.156 -0.123 0.000 2.970 0.022 H12 #35 C1 #1 2.669 0.557 0.960 -0.404 0.000 3.633 0.027 H12 #35 C3 #3 3.513 -0.017 0.064 -0.081 0.000 3.793 0.025 H12 #35 N1 #11 2.830 0.292 0.589 -0.298 0.000 3.667 0.028 H12 #35 N4 #14 3.845 -0.026 0.015 -0.041 0.000 3.667 0.028 H12 #35 O1 #15 2.697 0.128 0.386 -0.258 0.000 3.280 0.036 H12 #35 O3 #17 2.694 0.205 0.499 -0.294 0.000 3.368 0.034 H12 #35 O8 #22 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,3,4,4-TETRAFLUORO-N-METHYL-2-(CIS,S-TRANS-METHYL-N,N,O-AZ 981051409 New Structure Name/Conformational Index: DAWXII RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CE4R C2 #2 CE4R C3 #3 CR4R C4 #4 CR4R N5 #5 NC=C C6 #6 CR N7 #7 N2OX N8 #8 N=N C9 #9 CR O10 #10 OXN F11 #11 F F12 #12 F F13 #13 F F14 #14 F H5 #15 HNCC H61 #16 HC H62 #17 HC H63 #18 HC H91 #19 HC H92 #20 HC H93 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 30 C2 #2 30 C3 #3 20 C4 #4 20 N5 #5 40 C6 #6 1 N7 #7 67 N8 #8 9 C9 #9 1 O10 #10 32 F11 #11 11 F12 #12 11 F13 #13 11 F14 #14 11 H5 #15 28 H61 #16 5 H62 #17 5 H63 #18 5 H91 #19 5 H92 #20 5 H93 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 N8 #8 0.000 C9 #9 0.000 O10 #10 0.000 F11 #11 0.000 F12 #12 0.000 F13 #13 0.000 F14 #14 0.000 H5 #15 0.000 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 H91 #19 0.000 H92 #20 0.000 H93 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.040 C2 #2 -0.205 C3 #3 0.734 C4 #4 0.734 N5 #5 -0.867 C6 #6 0.369 N7 #7 0.907 N8 #8 -0.453 C9 #9 0.246 O10 #10 -0.633 F11 #11 -0.298 F12 #12 -0.298 F13 #13 -0.298 F14 #14 -0.298 H5 #15 0.400 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 H91 #19 0.000 H92 #20 0.000 H93 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 42.33214 Bond Stretching 1.80539 Angle Bending 5.84418 Out-of-Plane Bending -0.05380 Stretch-Bend -1.02974 Bond Torsion Rotatable Bonds 0.60533 Ring Bonds 1.60470 Total Torsion 2.21003 Nonbonded vdW Repulsion 22.69971 vdW Attraction -14.54123 Net vdW 8.15848 Electrostatic 25.39761 RMS gradient = 3.32E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 30 30 0 1.354 1.343 0.011 0.089 9.579 C1 #1 C4 #4 30 20 0 1.565 1.507 0.058 0.850 3.977 C1 #1 N5 #5 30 40 0 1.316 1.298 0.018 0.188 8.447 C2 #2 C3 #3 30 20 0 1.502 1.507 -0.005 0.006 3.977 C2 #2 N7 #7 30 67 1 1.409 1.404 0.005 0.010 5.274 C3 #3 C4 #4 20 20 0 1.561 1.526 0.035 0.308 3.663 C3 #3 F11 #11 20 11 0 1.360 1.348 0.012 0.061 6.339 C3 #3 F12 #12 20 11 0 1.360 1.348 0.012 0.061 6.339 C4 #4 F13 #13 20 11 0 1.360 1.348 0.012 0.068 6.339 C4 #4 F14 #14 20 11 0 1.360 1.348 0.012 0.062 6.339 N5 #5 C6 #6 40 1 0 1.450 1.446 0.004 0.005 4.922 N5 #5 H5 #15 40 28 0 1.025 1.018 0.007 0.022 6.576 C6 #6 H61 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #6 H62 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #6 H63 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 N7 #7 N8 #8 67 9 0 1.267 1.258 0.009 0.037 6.752 N7 #7 O10 #10 67 32 0 1.275 1.269 0.006 0.018 7.926 N8 #8 C9 #9 9 1 0 1.464 1.458 0.006 0.013 4.763 C9 #9 H91 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #9 H92 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #9 H93 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.8054 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 30 30 20 4 91.756 95.513 -3.757 0.355 1.117 C2 C1 #1 N5 30 30 40 0 137.551 145.470 -7.919 1.024 0.706 C4 C1 #1 N5 20 30 40 0 130.688 134.526 -3.838 0.255 0.769 C1 C2 #2 C3 30 30 20 4 95.970 95.513 0.457 0.005 1.117 C1 C2 #2 N7 30 30 67 1 129.896 125.792 4.104 0.325 0.907 C3 C2 #2 N7 20 30 67 1 134.117 138.631 -4.514 0.324 0.704 C2 C3 #3 C4 30 20 20 4 86.546 85.303 1.243 0.047 1.399 C2 C3 #3 F11 30 20 11 0 117.320 120.309 -2.989 0.199 0.997 C2 C3 #3 F12 30 20 11 0 117.343 120.309 -2.966 0.196 0.997 C4 C3 #3 F11 20 20 11 0 115.164 116.673 -1.509 0.053 1.051 C4 C3 #3 F12 20 20 11 0 115.237 116.673 -1.436 0.048 1.051 F11 C3 #3 F12 11 20 11 0 105.083 108.020 -2.937 0.290 1.504 C1 C4 #4 C3 30 20 20 4 85.644 85.303 0.341 0.004 1.399 C1 C4 #4 F13 30 20 11 0 116.842 120.309 -3.467 0.269 0.997 C1 C4 #4 F14 30 20 11 0 117.120 120.309 -3.189 0.227 0.997 C3 C4 #4 F13 20 20 11 0 115.759 116.673 -0.914 0.019 1.051 C3 C4 #4 F14 20 20 11 0 115.734 116.673 -0.939 0.020 1.051 F13 C4 #4 F14 11 20 11 0 105.460 108.020 -2.560 0.220 1.504 C1 N5 #5 C6 30 40 1 0 123.651 118.604 5.047 0.552 1.024 C1 N5 #5 H5 30 40 28 0 120.138 119.230 0.908 0.012 0.656 C6 N5 #5 H5 1 40 28 0 114.480 112.374 2.106 0.066 0.689 N5 C6 #6 H61 40 1 5 0 110.576 109.870 0.706 0.008 0.719 N5 C6 #6 H62 40 1 5 0 111.156 109.870 1.286 0.026 0.719 N5 C6 #6 H63 40 1 5 0 109.716 109.870 -0.154 0.000 0.719 H61 C6 #6 H62 5 1 5 0 109.079 108.836 0.243 0.001 0.516 H61 C6 #6 H63 5 1 5 0 108.268 108.836 -0.568 0.004 0.516 H62 C6 #6 H63 5 1 5 0 107.962 108.836 -0.874 0.009 0.516 C2 N7 #7 N8 30 67 9 1 117.262 118.899 -1.637 0.068 1.142 C2 N7 #7 O10 30 67 32 1 115.780 114.854 0.926 0.026 1.370 N8 N7 #7 O10 9 67 32 0 126.955 125.531 1.424 0.058 1.325 N7 N8 #8 C9 67 9 1 0 112.136 106.413 5.723 0.959 1.391 N8 C9 #9 H91 9 1 5 0 111.618 109.894 1.724 0.047 0.733 N8 C9 #9 H92 9 1 5 0 108.715 109.894 -1.179 0.023 0.733 N8 C9 #9 H93 9 1 5 0 111.605 109.894 1.711 0.046 0.733 H91 C9 #9 H92 5 1 5 0 107.414 108.836 -1.422 0.023 0.516 H91 C9 #9 H93 5 1 5 0 109.891 108.836 1.055 0.013 0.516 H92 C9 #9 H93 5 1 5 0 107.409 108.836 -1.427 0.023 0.516 TOTAL ANGLE STRAIN ENERGY = 5.8442 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 30 30 20 4 91.756 -3.757 0.011 -0.076 0.705 C4 C1 #1 C2 20 30 30 4 91.756 -3.757 0.058 -0.225 0.413 C2 C1 #1 N5 30 30 40 0 137.551 -7.919 0.011 -0.068 0.300 N5 C1 #1 C2 40 30 30 0 137.551 -7.919 0.018 -0.107 0.300 C4 C1 #1 N5 20 30 40 0 130.688 -3.838 0.058 -0.167 0.300 N5 C1 #1 C4 40 30 20 0 130.688 -3.838 0.018 -0.052 0.300 C1 C2 #2 C3 30 30 20 4 95.970 0.457 0.011 0.009 0.705 C3 C2 #2 C1 20 30 30 4 95.970 0.457 -0.005 -0.002 0.413 C1 C2 #2 N7 30 30 67 2 129.896 4.104 0.011 0.035 0.300 N7 C2 #2 C1 67 30 30 2 129.896 4.104 0.005 0.016 0.300 C3 C2 #2 N7 20 30 67 2 134.117 -4.514 -0.005 0.016 0.300 N7 C2 #2 C3 67 30 20 2 134.117 -4.514 0.005 -0.017 0.300 C2 C3 #3 C4 30 20 20 4 86.546 1.243 -0.005 -0.008 0.529 C4 C3 #3 C2 20 20 30 4 86.546 1.243 0.035 0.038 0.340 C2 C3 #3 F11 30 20 11 0 117.320 -2.989 -0.005 0.010 0.300 F11 C3 #3 C2 11 20 30 0 117.320 -2.989 0.012 -0.026 0.300 C2 C3 #3 F12 30 20 11 0 117.343 -2.966 -0.005 0.010 0.300 F12 C3 #3 C2 11 20 30 0 117.343 -2.966 0.012 -0.026 0.300 C4 C3 #3 F11 20 20 11 0 115.164 -1.509 0.035 -0.040 0.300 F11 C3 #3 C4 11 20 20 0 115.164 -1.509 0.012 -0.013 0.300 C4 C3 #3 F12 20 20 11 0 115.237 -1.436 0.035 -0.038 0.300 F12 C3 #3 C4 11 20 20 0 115.237 -1.436 0.012 -0.013 0.300 F11 C3 #3 F12 11 20 11 0 105.083 -2.937 0.012 -0.026 0.300 F12 C3 #3 F11 11 20 11 0 105.083 -2.937 0.012 -0.026 0.300 C1 C4 #4 C3 30 20 20 4 85.644 0.341 0.058 0.026 0.529 C3 C4 #4 C1 20 20 30 4 85.644 0.341 0.035 0.010 0.340 C1 C4 #4 F13 30 20 11 0 116.842 -3.467 0.058 -0.151 0.300 F13 C4 #4 C1 11 20 30 0 116.842 -3.467 0.012 -0.032 0.300 C1 C4 #4 F14 30 20 11 0 117.120 -3.189 0.058 -0.139 0.300 F14 C4 #4 C1 11 20 30 0 117.120 -3.189 0.012 -0.028 0.300 C3 C4 #4 F13 20 20 11 0 115.759 -0.914 0.035 -0.024 0.300 F13 C4 #4 C3 11 20 20 0 115.759 -0.914 0.012 -0.008 0.300 C3 C4 #4 F14 20 20 11 0 115.734 -0.939 0.035 -0.025 0.300 F14 C4 #4 C3 11 20 20 0 115.734 -0.939 0.012 -0.008 0.300 F13 C4 #4 F14 11 20 11 0 105.460 -2.560 0.012 -0.024 0.300 F14 C4 #4 F13 11 20 11 0 105.460 -2.560 0.012 -0.023 0.300 C1 N5 #5 C6 30 40 1 0 123.651 5.047 0.018 0.068 0.300 C6 N5 #5 C1 1 40 30 0 123.651 5.047 0.004 0.014 0.300 C1 N5 #5 H5 30 40 28 0 120.138 0.908 0.018 0.012 0.300 H5 N5 #5 C1 28 40 30 0 120.138 0.908 0.007 0.002 0.100 C6 N5 #5 H5 1 40 28 0 114.480 2.106 0.004 0.005 0.238 H5 N5 #5 C6 28 40 1 0 114.480 2.106 0.007 0.003 0.091 N5 C6 #6 H61 40 1 5 0 110.576 0.706 0.004 0.002 0.335 H61 C6 #6 N5 5 1 40 0 110.576 0.706 0.002 0.000 0.023 N5 C6 #6 H62 40 1 5 0 111.156 1.286 0.004 0.004 0.335 H62 C6 #6 N5 5 1 40 0 111.156 1.286 0.002 0.000 0.023 N5 C6 #6 H63 40 1 5 0 109.716 -0.154 0.004 0.000 0.335 H63 C6 #6 N5 5 1 40 0 109.716 -0.154 0.001 0.000 0.023 H61 C6 #6 H62 5 1 5 0 109.079 0.243 0.002 0.000 0.115 H62 C6 #6 H61 5 1 5 0 109.079 0.243 0.002 0.000 0.115 H61 C6 #6 H63 5 1 5 0 108.268 -0.568 0.002 0.000 0.115 H63 C6 #6 H61 5 1 5 0 108.268 -0.568 0.001 0.000 0.115 H62 C6 #6 H63 5 1 5 0 107.962 -0.874 0.002 0.000 0.115 H63 C6 #6 H62 5 1 5 0 107.962 -0.874 0.001 0.000 0.115 C2 N7 #7 N8 30 67 9 2 117.262 -1.637 0.005 -0.006 0.300 N8 N7 #7 C2 9 67 30 2 117.262 -1.637 0.009 -0.011 0.300 C2 N7 #7 O10 30 67 32 1 115.780 0.926 0.005 0.004 0.300 O10 N7 #7 C2 32 67 30 1 115.780 0.926 0.006 0.004 0.300 N8 N7 #7 O10 9 67 32 0 126.955 1.424 0.009 0.009 0.300 O10 N7 #7 N8 32 67 9 0 126.955 1.424 0.006 0.006 0.300 N7 N8 #8 C9 67 9 1 0 112.136 5.723 0.009 0.038 0.300 C9 N8 #8 N7 1 9 67 0 112.136 5.723 0.006 0.027 0.300 N8 C9 #9 H91 9 1 5 0 111.618 1.724 0.006 0.011 0.418 H91 C9 #9 N8 5 1 9 0 111.618 1.724 0.002 0.000 0.040 N8 C9 #9 H92 9 1 5 0 108.715 -1.179 0.006 -0.008 0.418 H92 C9 #9 N8 5 1 9 0 108.715 -1.179 0.002 0.000 0.040 N8 C9 #9 H93 9 1 5 0 111.605 1.711 0.006 0.011 0.418 H93 C9 #9 N8 5 1 9 0 111.605 1.711 0.003 0.000 0.040 H91 C9 #9 H92 5 1 5 0 107.414 -1.422 0.002 -0.001 0.115 H92 C9 #9 H91 5 1 5 0 107.414 -1.422 0.002 -0.001 0.115 H91 C9 #9 H93 5 1 5 0 109.891 1.055 0.002 0.001 0.115 H93 C9 #9 H91 5 1 5 0 109.891 1.055 0.003 0.001 0.115 H92 C9 #9 H93 5 1 5 0 107.409 -1.427 0.002 -0.001 0.115 H93 C9 #9 H92 5 1 5 0 107.409 -1.427 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0297 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C4 N5 #5 30 30 20 40 -0.547 0.000 0.010 C2 C1 N5 C4 #4 30 30 40 20 0.810 0.000 0.010 C4 C1 N5 C2 #2 20 30 40 30 -0.721 0.000 0.010 C1 C2 C3 N7 #7 30 30 20 67 -0.999 0.000 0.010 C1 C2 N7 C3 #3 30 30 67 20 1.296 0.000 0.010 C3 C2 N7 C1 #1 20 30 67 30 -1.385 0.000 0.010 C1 N5 C6 H5 #15 30 40 1 28 -13.648 -0.020 -0.005 C1 N5 H5 C6 #6 30 40 28 1 13.127 -0.019 -0.005 C6 N5 H5 C1 #1 1 40 28 30 -12.463 -0.017 -0.005 C2 N7 N8 O10 #10 30 67 9 32 0.493 0.000 0.070 C2 N7 O10 N8 #8 30 67 32 9 -0.486 0.000 0.070 N8 N7 O10 C2 #2 9 67 32 30 0.548 0.000 0.070 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0538 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 30 30 20 20 4 -2.287 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 F11 30 30 20 11 0 -118.921 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 F12 30 30 20 11 0 114.435 0.000 0.000 0.000 0.000 C1 C2 #2 N7 #7 N8 30 30 67 9 1 -175.940 0.009 0.000 1.800 0.000 C1 C2 #2 N7 #7 O10 30 30 67 32 1 4.608 0.012 0.000 1.800 0.000 C1 C4 #4 C3 #3 C2 30 20 20 30 4 1.975 0.000 0.000 0.000 0.000 C1 C4 #4 C3 #3 F11 30 20 20 11 0 120.638 0.200 0.000 0.000 0.200 C1 C4 #4 C3 #3 F12 30 20 20 11 0 -116.728 0.199 0.000 0.000 0.200 C1 N5 #5 C6 #6 H61 30 40 1 5 0 68.785 0.013 0.000 0.000 0.250 C1 N5 #5 C6 #6 H62 30 40 1 5 0 -52.525 0.009 0.000 0.000 0.250 C1 N5 #5 C6 #6 H63 30 40 1 5 0 -171.862 0.011 0.000 0.000 0.250 C2 C1 #1 C4 #4 C3 30 30 20 20 4 -2.188 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 F13 30 30 20 11 0 114.551 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 F14 30 30 20 11 0 -118.946 0.000 0.000 0.000 0.000 C2 C1 #1 N5 #5 C6 30 30 40 1 0 -170.524 0.098 0.000 3.600 0.000 C2 C1 #1 N5 #5 H5 30 30 40 28 0 -6.357 0.044 0.000 3.600 0.000 C2 C3 #3 C4 #4 F13 30 20 20 11 0 -115.804 0.198 0.000 0.000 0.200 C2 C3 #3 C4 #4 F14 30 20 20 11 0 120.061 0.200 0.000 0.000 0.200 C2 N7 #7 N8 #8 C9 30 67 9 1 0 -179.808 0.000 0.000 12.000 0.000 C3 C2 #2 C1 #1 C4 20 30 30 20 4 2.280 0.003 0.000 1.800 0.000 C3 C2 #2 C1 #1 N5 20 30 30 40 0 -178.531 0.008 0.000 12.000 0.000 C3 C2 #2 N7 #7 N8 20 30 67 9 1 2.255 0.003 0.000 1.800 0.000 C3 C2 #2 N7 #7 O10 20 30 67 32 1 -177.197 0.004 0.000 1.800 0.000 C3 C4 #4 C1 #1 N5 20 20 30 40 0 178.533 0.000 0.000 0.000 0.000 C4 C1 #1 C2 #2 N7 20 30 30 67 0 -179.023 0.003 0.000 12.000 0.000 C4 C1 #1 N5 #5 C6 20 30 40 1 0 8.408 0.077 0.000 3.600 0.000 C4 C1 #1 N5 #5 H5 20 30 40 28 0 172.575 0.060 0.000 3.600 0.000 C4 C3 #3 C2 #2 N7 20 20 30 67 2 179.105 0.000 0.000 0.000 0.000 N5 C1 #1 C2 #2 N7 40 30 30 67 0 0.166 0.000 0.000 12.000 0.000 N5 C1 #1 C4 #4 F13 40 30 20 11 0 -64.727 0.000 0.000 0.000 0.000 N5 C1 #1 C4 #4 F14 40 30 20 11 0 61.775 0.000 0.000 0.000 0.000 N7 C2 #2 C3 #3 F11 67 30 20 11 2 62.471 0.000 0.000 0.000 0.000 N7 C2 #2 C3 #3 F12 67 30 20 11 2 -64.173 0.000 0.000 0.000 0.000 N7 N8 #8 C9 #9 H91 67 9 1 5 0 -61.546 0.000 0.000 0.000 0.000 N7 N8 #8 C9 #9 H92 67 9 1 5 0 -179.850 0.000 0.000 0.000 0.000 N7 N8 #8 C9 #9 H93 67 9 1 5 0 61.860 0.000 0.000 0.000 0.000 C9 N8 #8 N7 #7 O10 1 9 67 32 0 -0.424 0.001 0.000 12.000 0.000 F11 C3 #3 C4 #4 F13 11 20 20 11 0 2.859 0.199 0.000 0.000 0.200 F11 C3 #3 C4 #4 F14 11 20 20 11 0 -121.276 0.200 0.000 0.000 0.200 F12 C3 #3 C4 #4 F13 11 20 20 11 0 125.493 0.196 0.000 0.000 0.200 F12 C3 #3 C4 #4 F14 11 20 20 11 0 1.358 0.200 0.000 0.000 0.200 H5 N5 #5 C6 #6 H61 28 40 1 5 0 -96.189 0.038 0.000 -0.097 0.203 H5 N5 #5 C6 #6 H62 28 40 1 5 0 142.501 0.104 0.000 -0.097 0.203 H5 N5 #5 C6 #6 H63 28 40 1 5 0 23.164 0.122 0.000 -0.097 0.203 TOTAL TORSION STRAIN ENERGY = 2.2100 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 34.161 8.158 22.700 -14.541 25.398 0.605 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #5 C3 #3 3.440 0.022 0.345 -0.324 -45.418 3.914 0.070 C6 #6 C2 #2 3.768 -0.044 0.178 -0.222 -4.936 4.075 0.067 C6 #6 C3 #3 4.391 -0.050 0.016 -0.066 20.258 3.938 0.068 C6 #6 C4 #4 3.144 0.416 1.000 -0.584 21.123 3.938 0.068 N7 #7 C4 #4 3.509 -0.021 0.252 -0.273 46.585 3.891 0.070 N7 #7 N5 #5 3.235 0.172 0.631 -0.459 -59.626 3.866 0.072 N8 #8 C1 #1 3.585 -0.006 0.272 -0.278 1.242 4.015 0.066 N8 #8 C3 #3 3.036 0.561 1.227 -0.666 -26.835 3.867 0.069 N8 #8 C4 #4 4.261 -0.054 0.020 -0.073 -25.611 3.867 0.069 N8 #8 N5 #5 4.465 -0.043 0.010 -0.054 28.892 3.841 0.072 C9 #9 C2 #2 3.589 0.017 0.321 -0.305 -3.452 4.075 0.067 C9 #9 C3 #3 4.495 -0.045 0.012 -0.057 13.194 3.938 0.068 O10 #10 C1 #1 2.836 1.743 2.848 -1.105 2.185 3.955 0.064 O10 #10 C3 #3 3.743 -0.069 0.082 -0.151 -30.508 3.795 0.069 O10 #10 C4 #4 4.202 -0.052 0.018 -0.071 -36.286 3.795 0.069 O10 #10 N5 #5 3.027 0.395 0.992 -0.596 59.227 3.767 0.072 O10 #10 C9 #9 2.607 2.980 4.537 -1.557 -14.597 3.795 0.069 F11 #11 C1 #1 3.161 0.121 0.415 -0.294 0.925 3.797 0.045 F11 #11 N7 #7 3.318 -0.046 0.125 -0.171 -19.987 3.532 0.057 F11 #11 N8 #8 3.360 -0.055 0.096 -0.151 13.148 3.494 0.058 F12 #12 C1 #1 3.125 0.156 0.472 -0.316 0.935 3.797 0.045 F12 #12 N7 #7 3.328 -0.047 0.120 -0.168 -19.927 3.532 0.057 F12 #12 N8 #8 3.353 -0.054 0.099 -0.153 13.175 3.494 0.058 F13 #13 C2 #2 3.099 0.184 0.518 -0.334 4.832 3.797 0.045 F13 #13 N5 #5 3.265 -0.029 0.169 -0.198 19.416 3.568 0.055 F13 #13 C6 #6 3.374 -0.040 0.118 -0.159 -10.667 3.604 0.052 F13 #13 F11 #11 2.731 -0.040 0.251 -0.290 7.952 2.992 0.080 F13 #13 F12 #12 3.497 -0.047 0.010 -0.058 6.235 2.992 0.080 F14 #14 C2 #2 3.137 0.143 0.452 -0.308 4.774 3.797 0.045 F14 #14 N5 #5 3.252 -0.026 0.177 -0.203 19.490 3.568 0.055 F14 #14 C6 #6 3.451 -0.048 0.089 -0.137 -10.432 3.604 0.052 F14 #14 F11 #11 3.469 -0.049 0.012 -0.061 6.285 2.992 0.080 F14 #14 F12 #12 2.732 -0.040 0.250 -0.290 7.951 2.992 0.080 H5 #15 C2 #2 2.832 0.086 0.292 -0.207 -7.087 3.403 0.031 H5 #15 C4 #4 3.522 -0.028 0.013 -0.041 20.471 3.276 0.033 H5 #15 O10 #10 2.517 -0.019 0.017 -0.035 -32.751 2.494 0.019 H61 #16 C1 #1 2.830 0.409 0.736 -0.327 0.000 3.793 0.025 H61 #16 C4 #4 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028 H61 #16 F13 #13 3.081 -0.038 0.026 -0.064 0.000 2.981 0.040 H61 #16 H5 #15 2.689 -0.020 0.034 -0.054 0.000 2.792 0.021 H62 #17 C1 #1 2.740 0.610 1.012 -0.402 0.000 3.793 0.025 H62 #17 C4 #4 2.996 0.076 0.261 -0.185 0.000 3.599 0.028 H62 #17 F13 #13 3.279 -0.031 0.012 -0.043 0.000 2.981 0.040 H62 #17 F14 #14 2.863 -0.037 0.067 -0.104 0.000 2.981 0.040 H62 #17 H5 #15 2.928 -0.020 0.011 -0.031 0.000 2.792 0.021 H63 #18 C1 #1 3.315 0.012 0.130 -0.118 0.000 3.793 0.025 H63 #18 H5 #15 2.280 0.086 0.244 -0.158 0.000 2.792 0.021 H91 #19 C2 #2 3.940 -0.023 0.015 -0.038 0.000 3.793 0.025 H91 #19 N7 #7 2.603 0.582 1.016 -0.434 0.000 3.526 0.030 H91 #19 O10 #10 2.617 0.327 0.681 -0.354 0.000 3.368 0.034 H92 #20 N7 #7 3.185 -0.010 0.109 -0.118 0.000 3.526 0.030 H92 #20 O10 #10 3.688 -0.027 0.011 -0.038 0.000 3.368 0.034 H93 #21 C2 #2 3.940 -0.023 0.015 -0.038 0.000 3.793 0.025 H93 #21 N7 #7 2.605 0.576 1.008 -0.432 0.000 3.526 0.030 H93 #21 O10 #10 2.616 0.329 0.684 -0.355 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-CHLORO-COUMARIN 981051409 New Structure Name/Conformational Index: DAWYUV RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL O1 #2 OC=O C2 #3 COO C3 #4 C=C C4 #5 C=C C5 #6 CB C6 #7 CB C7 #8 CB C8 #9 CB C9 #10 CB C10 #11 CB O11 #12 O=CO H3 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 O1 #2 6 C2 #3 3 C3 #4 2 C4 #5 2 C5 #6 37 C6 #7 37 C7 #8 37 C8 #9 37 C9 #10 37 C10 #11 37 O11 #12 7 H3 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O11 #12 0.000 H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.140 O1 #2 -0.232 C2 #3 0.706 C3 #4 -0.136 C4 #5 0.112 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C8 #9 -0.150 C9 #10 0.083 C10 #11 0.028 O11 #12 -0.570 H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150 H8 #17 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 20.92223 Bond Stretching 2.05274 Angle Bending 12.88649 Out-of-Plane Bending 0.00000 Stretch-Bend -0.35993 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.29100 Total Torsion 0.29100 Nonbonded vdW Repulsion 42.61947 vdW Attraction -19.41726 Net vdW 23.20221 Electrostatic -17.15027 RMS gradient = 2.16E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C4 #5 12 2 0 1.727 1.720 0.007 0.011 3.390 O1 #2 C2 #3 6 3 0 1.384 1.355 0.029 0.340 5.801 O1 #2 C9 #10 6 37 0 1.409 1.376 0.033 0.410 5.614 C2 #3 C3 #4 3 2 1 1.466 1.468 -0.002 0.001 4.565 C2 #3 O11 #12 3 7 0 1.225 1.222 0.003 0.011 12.950 C3 #4 C4 #5 2 2 0 1.335 1.333 0.002 0.004 9.505 C3 #4 H3 #13 2 5 0 1.083 1.083 0.000 0.000 5.170 C4 #5 C10 #11 2 37 1 1.463 1.449 0.014 0.070 5.007 C5 #6 C6 #7 37 37 0 1.400 1.374 0.026 0.265 5.573 C5 #6 C10 #11 37 37 0 1.401 1.374 0.027 0.282 5.573 C5 #6 H5 #14 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #7 C7 #8 37 37 0 1.394 1.374 0.020 0.161 5.573 C6 #7 H6 #15 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #8 C8 #9 37 37 0 1.391 1.374 0.017 0.117 5.573 C7 #8 H7 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #9 C9 #10 37 37 0 1.395 1.374 0.021 0.173 5.573 C8 #9 H8 #17 37 5 0 1.086 1.084 0.002 0.002 5.306 C9 #10 C10 #11 37 37 0 1.396 1.374 0.022 0.191 5.573 TOTAL BOND STRAIN ENERGY = 2.0527 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #2 C9 3 6 37 0 121.358 95.300 26.058 7.477 0.614 O1 C2 #3 C3 6 3 2 1 117.155 106.510 10.645 2.143 0.932 O1 C2 #3 O11 6 3 7 0 122.286 124.425 -2.139 0.118 1.155 C3 C2 #3 O11 2 3 7 1 120.558 122.623 -2.065 0.089 0.936 C2 C3 #4 C4 3 2 2 1 122.123 111.297 10.826 1.294 0.545 C2 C3 #4 H3 3 2 5 1 115.458 117.291 -1.833 0.036 0.487 C4 C3 #4 H3 2 2 5 0 122.419 121.004 1.415 0.023 0.535 CL1 C4 #5 C3 12 2 2 0 119.163 120.132 -0.969 0.019 0.931 CL1 C4 #5 C10 12 2 37 1 120.460 116.136 4.324 0.388 0.976 C3 C4 #5 C10 2 2 37 1 120.377 117.508 2.869 0.106 0.598 C6 C5 #6 C10 37 37 37 0 120.697 119.977 0.720 0.008 0.669 C6 C5 #6 H5 37 37 5 0 118.050 120.571 -2.521 0.080 0.563 C10 C5 #6 H5 37 37 5 0 121.253 120.571 0.682 0.006 0.563 C5 C6 #7 C7 37 37 37 0 120.371 119.977 0.394 0.002 0.669 C5 C6 #7 H6 37 37 5 0 119.784 120.571 -0.787 0.008 0.563 C7 C6 #7 H6 37 37 5 0 119.845 120.571 -0.726 0.007 0.563 C6 C7 #8 C8 37 37 37 0 119.755 119.977 -0.222 0.001 0.669 C6 C7 #8 H7 37 37 5 0 120.123 120.571 -0.448 0.002 0.563 C8 C7 #8 H7 37 37 5 0 120.122 120.571 -0.449 0.002 0.563 C7 C8 #9 C9 37 37 37 0 119.217 119.977 -0.760 0.009 0.669 C7 C8 #9 H8 37 37 5 0 120.388 120.571 -0.183 0.000 0.563 C9 C8 #9 H8 37 37 5 0 120.395 120.571 -0.176 0.000 0.563 O1 C9 #10 C8 6 37 37 0 116.393 116.495 -0.102 0.000 0.968 O1 C9 #10 C10 6 37 37 0 121.303 116.495 4.808 0.474 0.968 C8 C9 #10 C10 37 37 37 0 122.304 119.977 2.327 0.078 0.669 C4 C10 #11 C5 2 37 37 1 124.660 119.695 4.965 0.371 0.712 C4 C10 #11 C9 2 37 37 1 117.684 119.695 -2.011 0.064 0.712 C5 C10 #11 C9 37 37 37 0 117.656 119.977 -2.321 0.080 0.669 TOTAL ANGLE STRAIN ENERGY = 12.8865 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #2 C9 3 6 37 0 121.358 26.058 0.029 -0.433 -0.225 C9 O1 #2 C2 37 6 3 0 121.358 26.058 0.033 -0.689 -0.320 O1 C2 #3 C3 6 3 2 1 117.155 10.645 0.029 0.372 0.473 C3 C2 #3 O1 2 3 6 1 117.155 10.645 -0.002 -0.024 0.429 O1 C2 #3 O11 6 3 7 0 122.286 -2.139 0.029 -0.078 0.494 O11 C2 #3 O1 7 3 6 0 122.286 -2.139 0.003 -0.011 0.578 C3 C2 #3 O11 2 3 7 1 120.558 -2.065 -0.002 0.002 0.214 O11 C2 #3 C3 7 3 2 1 120.558 -2.065 0.003 -0.014 0.794 C2 C3 #4 C4 3 2 2 2 122.123 10.826 -0.002 -0.006 0.112 C4 C3 #4 C2 2 2 3 2 122.123 10.826 0.002 0.010 0.155 C2 C3 #4 H3 3 2 5 1 115.458 -1.833 -0.002 0.003 0.264 H3 C3 #4 C2 5 2 3 1 115.458 -1.833 0.000 0.000 0.156 C4 C3 #4 H3 2 2 5 0 122.419 1.415 0.002 0.002 0.207 H3 C3 #4 C4 5 2 2 0 122.419 1.415 0.000 0.000 0.157 CL1 C4 #5 C3 12 2 2 0 119.163 -0.969 0.007 -0.008 0.500 C3 C4 #5 CL1 2 2 12 0 119.163 -0.969 0.002 -0.002 0.300 CL1 C4 #5 C10 12 2 37 2 120.460 4.324 0.007 0.036 0.500 C10 C4 #5 CL1 37 2 12 2 120.460 4.324 0.014 0.046 0.300 C3 C4 #5 C10 2 2 37 2 120.377 2.869 0.002 0.002 0.143 C10 C4 #5 C3 37 2 2 2 120.377 2.869 0.014 0.018 0.172 C6 C5 #6 C10 37 37 37 0 120.697 0.720 0.026 -0.020 -0.411 C10 C5 #6 C6 37 37 37 0 120.697 0.720 0.027 -0.020 -0.411 C6 C5 #6 H5 37 37 5 0 118.050 -2.521 0.026 -0.042 0.250 H5 C5 #6 C6 5 37 37 0 118.050 -2.521 0.004 -0.006 0.279 C10 C5 #6 H5 37 37 5 0 121.253 0.682 0.027 0.012 0.250 H5 C5 #6 C10 5 37 37 0 121.253 0.682 0.004 0.002 0.279 C5 C6 #7 C7 37 37 37 0 120.371 0.394 0.026 -0.011 -0.411 C7 C6 #7 C5 37 37 37 0 120.371 0.394 0.020 -0.008 -0.411 C5 C6 #7 H6 37 37 5 0 119.784 -0.787 0.026 -0.013 0.250 H6 C6 #7 C5 5 37 37 0 119.784 -0.787 0.004 -0.002 0.279 C7 C6 #7 H6 37 37 5 0 119.845 -0.726 0.020 -0.009 0.250 H6 C6 #7 C7 5 37 37 0 119.845 -0.726 0.004 -0.002 0.279 C6 C7 #8 C8 37 37 37 0 119.755 -0.222 0.020 0.005 -0.411 C8 C7 #8 C6 37 37 37 0 119.755 -0.222 0.017 0.004 -0.411 C6 C7 #8 H7 37 37 5 0 120.123 -0.448 0.020 -0.006 0.250 H7 C7 #8 C6 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279 C8 C7 #8 H7 37 37 5 0 120.122 -0.449 0.017 -0.005 0.250 H7 C7 #8 C8 5 37 37 0 120.122 -0.449 0.003 -0.001 0.279 C7 C8 #9 C9 37 37 37 0 119.217 -0.760 0.017 0.014 -0.411 C9 C8 #9 C7 37 37 37 0 119.217 -0.760 0.021 0.017 -0.411 C7 C8 #9 H8 37 37 5 0 120.388 -0.183 0.017 -0.002 0.250 H8 C8 #9 C7 5 37 37 0 120.388 -0.183 0.002 0.000 0.279 C9 C8 #9 H8 37 37 5 0 120.395 -0.176 0.021 -0.002 0.250 H8 C8 #9 C9 5 37 37 0 120.395 -0.176 0.002 0.000 0.279 O1 C9 #10 C8 6 37 37 0 116.393 -0.102 0.033 -0.007 0.830 C8 C9 #10 O1 37 37 6 0 116.393 -0.102 0.021 -0.002 0.339 O1 C9 #10 C10 6 37 37 0 121.303 4.808 0.033 0.330 0.830 C10 C9 #10 O1 37 37 6 0 121.303 4.808 0.022 0.091 0.339 C8 C9 #10 C10 37 37 37 0 122.304 2.327 0.021 -0.051 -0.411 C10 C9 #10 C8 37 37 37 0 122.304 2.327 0.022 -0.054 -0.411 C4 C10 #11 C5 2 37 37 1 124.660 4.965 0.014 0.057 0.321 C5 C10 #11 C4 37 37 2 1 124.660 4.965 0.027 0.080 0.235 C4 C10 #11 C9 2 37 37 1 117.684 -2.011 0.014 -0.023 0.321 C9 C10 #11 C4 37 37 2 1 117.684 -2.011 0.022 -0.026 0.235 C5 C10 #11 C9 37 37 37 0 117.656 -2.321 0.027 0.065 -0.411 C9 C10 #11 C5 37 37 37 0 117.656 -2.321 0.022 0.053 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3599 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C2 C3 O11 #12 6 3 2 7 0.000 0.000 0.127 O1 C2 O11 C3 #4 6 3 7 2 0.000 0.000 0.127 C3 C2 O11 O1 #2 2 3 7 6 0.000 0.000 0.127 C2 C3 C4 H3 #13 3 2 2 5 0.000 0.000 0.012 C2 C3 H3 C4 #5 3 2 5 2 0.000 0.000 0.012 C4 C3 H3 C2 #3 2 2 5 3 0.000 0.000 0.012 CL1 C4 C3 C10 #11 12 2 2 37 0.000 0.000 0.020 CL1 C4 C10 C3 #4 12 2 37 2 0.000 0.000 0.020 C3 C4 C10 CL1 #1 2 2 37 12 0.000 0.000 0.020 C6 C5 C10 H5 #14 37 37 37 5 0.000 0.000 0.015 C6 C5 H5 C10 #11 37 37 5 37 0.000 0.000 0.015 C10 C5 H5 C6 #7 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #15 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #8 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #6 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H7 #16 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C8 #9 37 37 5 37 0.000 0.000 0.015 C8 C7 H7 C6 #7 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H8 #17 37 37 37 5 0.000 0.000 0.015 C7 C8 H8 C9 #10 37 37 5 37 0.000 0.000 0.015 C9 C8 H8 C7 #8 37 37 5 37 0.000 0.000 0.015 O1 C9 C8 C10 #11 6 37 37 37 0.000 0.000 0.048 O1 C9 C10 C8 #9 6 37 37 37 0.000 0.000 0.048 C8 C9 C10 O1 #2 37 37 37 6 0.000 0.000 0.048 C4 C10 C5 C9 #10 2 37 37 37 0.000 0.000 0.031 C4 C10 C9 C5 #6 2 37 37 37 0.000 0.000 0.031 C5 C10 C9 C4 #5 37 37 37 2 0.000 0.000 0.031 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C4 #5 C3 #4 C2 12 2 2 3 0 -179.999 0.000 0.000 12.000 0.000 CL1 C4 #5 C3 #4 H3 12 2 2 5 0 0.000 0.000 0.000 12.000 0.000 CL1 C4 #5 C10 #11 C5 12 2 37 37 1 -0.002 0.000 0.000 2.000 0.000 CL1 C4 #5 C10 #11 C9 12 2 37 37 1 179.999 0.000 0.000 2.000 0.000 O1 C2 #3 C3 #4 C4 6 3 2 2 1 0.001 -0.143 -0.143 1.466 0.000 O1 C2 #3 C3 #4 H3 6 3 2 5 1 -179.997 0.000 0.359 1.539 0.194 O1 C9 #10 C8 #9 C7 6 37 37 37 0 179.997 0.000 0.000 7.000 0.000 O1 C9 #10 C8 #9 H8 6 37 37 5 0 0.004 0.000 0.000 7.000 0.000 O1 C9 #10 C10 #11 C4 6 37 37 2 0 -0.002 0.000 0.000 7.000 0.000 O1 C9 #10 C10 #11 C5 6 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C2 O1 #2 C9 #10 C8 3 6 37 37 0 179.999 0.000 0.000 2.576 0.000 C2 O1 #2 C9 #10 C10 3 6 37 37 0 0.003 0.000 0.000 2.576 0.000 C2 C3 #4 C4 #5 C10 3 2 2 37 0 0.000 0.000 0.000 12.000 0.000 C3 C2 #3 O1 #2 C9 2 3 6 37 2 -0.003 0.000 0.000 5.500 0.000 C3 C4 #5 C10 #11 C5 2 2 37 37 1 179.999 0.000 0.000 1.542 0.434 C3 C4 #5 C10 #11 C9 2 2 37 37 1 0.001 0.434 0.000 1.542 0.434 C4 C3 #4 C2 #3 O11 2 2 3 7 1 179.997 0.000 0.362 1.978 0.000 C4 C10 #11 C5 #6 C6 2 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C4 C10 #11 C5 #6 H5 2 37 37 5 0 0.002 0.000 0.000 7.000 0.000 C4 C10 #11 C9 #10 C8 2 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 C8 37 37 37 37 0 -0.008 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 H7 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C5 C10 #11 C9 #10 C8 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C6 C5 #6 C10 #11 C9 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C6 C7 #8 C8 #9 C9 37 37 37 37 0 0.009 0.000 0.000 7.000 0.000 C6 C7 #8 C8 #9 H8 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C7 C6 #7 C5 #6 C10 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C7 C6 #7 C5 #6 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C7 C8 #9 C9 #10 C10 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000 C8 C7 #8 C6 #7 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C9 O1 #2 C2 #3 O11 37 6 3 7 0 -179.998 0.000 0.635 5.890 -0.446 C9 C8 #9 C7 #8 H7 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C9 C10 #11 C5 #6 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C10 C4 #5 C3 #4 H3 37 2 2 5 0 179.998 0.000 0.000 12.000 0.000 C10 C5 #6 C6 #7 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C10 C9 #10 C8 #9 H8 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 O11 C2 #3 C3 #4 H3 7 3 2 5 1 -0.002 0.000 0.000 2.046 0.000 H5 C5 #6 C6 #7 H6 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 H6 C6 #7 C7 #8 H7 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 H7 C7 #8 C8 #9 H8 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.2910 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 6.052 23.202 42.619 -19.417 -17.150 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 CL1 #1 4.536 -0.076 0.016 -0.092 2.357 3.866 0.132 C2 #3 CL1 #1 4.037 -0.136 0.137 -0.273 -6.020 4.038 0.136 C4 #5 O1 #2 2.810 1.783 2.890 -1.107 -2.260 3.936 0.063 C5 #6 CL1 #1 3.153 1.739 3.336 -1.597 1.633 4.142 0.136 C5 #6 O1 #2 3.701 -0.051 0.136 -0.187 2.315 3.936 0.063 C5 #6 C2 #3 4.254 -0.063 0.041 -0.104 -8.166 4.095 0.067 C5 #6 C3 #4 3.732 -0.001 0.288 -0.290 1.339 4.193 0.068 C6 #7 CL1 #1 4.553 -0.107 0.040 -0.147 1.515 4.142 0.136 C6 #7 O1 #2 4.172 -0.056 0.029 -0.086 2.743 3.936 0.063 C6 #7 C4 #5 3.806 -0.028 0.227 -0.255 -1.081 4.193 0.068 C7 #8 O1 #2 3.664 -0.046 0.154 -0.200 2.339 3.936 0.063 C7 #8 C4 #5 4.282 -0.066 0.052 -0.118 -1.283 4.193 0.068 C8 #9 C2 #3 3.671 -0.012 0.261 -0.273 -7.085 4.095 0.067 C8 #9 C3 #4 4.182 -0.068 0.070 -0.138 1.596 4.193 0.068 C8 #9 C4 #5 3.753 -0.010 0.269 -0.279 -1.096 4.193 0.068 C8 #9 C5 #6 2.793 3.985 5.844 -1.859 1.971 4.193 0.068 C9 #10 CL1 #1 4.043 -0.134 0.186 -0.320 -0.703 4.142 0.136 C9 #10 C3 #4 2.788 4.048 5.927 -1.879 -0.982 4.193 0.068 C9 #10 C6 #7 2.764 4.397 6.381 -1.984 -1.095 4.193 0.068 C10 #11 C2 #3 2.855 2.473 3.848 -1.375 1.718 4.095 0.067 C10 #11 C7 #8 2.821 3.617 5.364 -1.746 -0.370 4.193 0.068 O11 #12 C4 #5 3.552 -0.024 0.206 -0.230 -4.399 3.916 0.061 O11 #12 C9 #10 3.563 -0.027 0.198 -0.225 -3.241 3.916 0.061 O11 #12 C10 #11 4.080 -0.057 0.036 -0.093 -1.302 3.916 0.061 H3 #13 CL1 #1 2.821 0.689 1.313 -0.624 -1.822 3.713 0.053 H3 #13 O1 #2 3.384 -0.035 0.028 -0.063 -2.529 3.325 0.035 H3 #13 C9 #10 3.870 -0.024 0.019 -0.043 1.048 3.793 0.025 H3 #13 C10 #11 3.434 -0.009 0.085 -0.094 0.305 3.793 0.025 H3 #13 O11 #12 2.556 0.329 0.694 -0.365 -8.172 3.280 0.036 H5 #14 CL1 #1 2.771 0.874 1.574 -0.699 -2.472 3.713 0.053 H5 #14 C4 #5 2.811 0.446 0.788 -0.342 1.457 3.793 0.025 H5 #14 C7 #8 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H5 #14 C8 #9 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H5 #14 C9 #10 3.395 -0.004 0.098 -0.101 0.895 3.793 0.025 H6 #15 C8 #9 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H6 #15 C9 #10 3.852 -0.024 0.020 -0.044 1.053 3.793 0.025 H6 #15 C10 #11 3.417 -0.007 0.090 -0.097 0.306 3.793 0.025 H6 #15 H5 #14 2.452 0.070 0.220 -0.150 2.239 2.970 0.022 H7 #16 C5 #6 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H7 #16 C9 #10 3.393 -0.003 0.098 -0.102 0.895 3.793 0.025 H7 #16 C10 #11 3.908 -0.024 0.017 -0.040 0.357 3.793 0.025 H7 #16 H6 #15 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H8 #17 O1 #2 2.592 0.319 0.674 -0.355 -3.288 3.325 0.035 H8 #17 C5 #6 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H8 #17 C6 #7 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H8 #17 C10 #11 3.424 -0.008 0.088 -0.096 0.305 3.793 0.025 H8 #17 H7 #16 2.487 0.051 0.188 -0.137 2.209 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS(2-OXO-1,3,2LAMBDA-5--DIOXAPHOSPHORINAN-2-YL) OXIDE P,P' 981051409 New Structure Name/Conformational Index: DAYWEF RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON O OR S 5 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 10 PI PAIR ON O OR S 11 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO4 P2 #2 PO4 O2 #3 OPO3 O11 #4 OPO3 O13 #5 OPO3 O14 #6 OP C14 #7 CR C15 #8 CR C16 #9 CR O21 #10 OPO3 O23 #11 OPO3 O24 #12 OP C24 #13 CR C25 #14 CR C26 #15 CR H141 #16 HC H142 #17 HC H151 #18 HC H152 #19 HC H161 #20 HC H162 #21 HC H241 #22 HC H242 #23 HC H251 #24 HC H252 #25 HC H261 #26 HC H262 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 P2 #2 25 O2 #3 6 O11 #4 6 O13 #5 6 O14 #6 32 C14 #7 1 C15 #8 1 C16 #9 1 O21 #10 6 O23 #11 6 O24 #12 32 C24 #13 1 C25 #14 1 C26 #15 1 H141 #16 5 H142 #17 5 H151 #18 5 H152 #19 5 H161 #20 5 H162 #21 5 H241 #22 5 H242 #23 5 H251 #24 5 H252 #25 5 H261 #26 5 H262 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 P2 #2 0.000 O2 #3 0.000 O11 #4 0.000 O13 #5 0.000 O14 #6 0.000 C14 #7 0.000 C15 #8 0.000 C16 #9 0.000 O21 #10 0.000 O23 #11 0.000 O24 #12 0.000 C24 #13 0.000 C25 #14 0.000 C26 #15 0.000 H141 #16 0.000 H142 #17 0.000 H151 #18 0.000 H152 #19 0.000 H161 #20 0.000 H162 #21 0.000 H241 #22 0.000 H242 #23 0.000 H251 #24 0.000 H252 #25 0.000 H261 #26 0.000 H262 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.514 P2 #2 1.514 O2 #3 -0.542 O11 #4 -0.551 O13 #5 -0.551 O14 #6 -0.700 C14 #7 0.280 C15 #8 0.000 C16 #9 0.280 O21 #10 -0.551 O23 #11 -0.551 O24 #12 -0.700 C24 #13 0.280 C25 #14 0.000 C26 #15 0.280 H141 #16 0.000 H142 #17 0.000 H151 #18 0.000 H152 #19 0.000 H161 #20 0.000 H162 #21 0.000 H241 #22 0.000 H242 #23 0.000 H251 #24 0.000 H252 #25 0.000 H261 #26 0.000 H262 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -244.65193 Bond Stretching 2.36996 Angle Bending 12.07430 Out-of-Plane Bending 0.00000 Stretch-Bend -1.73893 Bond Torsion Rotatable Bonds 0.10321 Ring Bonds -5.04659 Total Torsion -4.94337 Nonbonded vdW Repulsion 31.34343 vdW Attraction -24.15040 Net vdW 7.19303 Electrostatic -259.60691 RMS gradient = 3.00E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O2 #3 25 6 0 1.592 1.630 -0.038 0.598 5.243 P1 #1 O11 #4 25 6 0 1.606 1.630 -0.024 0.235 5.243 P1 #1 O13 #5 25 6 0 1.614 1.630 -0.016 0.096 5.243 P1 #1 O14 #6 25 32 0 1.494 1.510 -0.016 0.156 8.296 P2 #2 O2 #3 25 6 0 1.592 1.630 -0.038 0.598 5.243 P2 #2 O21 #10 25 6 0 1.614 1.630 -0.016 0.094 5.243 P2 #2 O23 #11 25 6 0 1.606 1.630 -0.024 0.233 5.243 P2 #2 O24 #12 25 32 0 1.494 1.510 -0.016 0.155 8.296 O11 #4 C16 #9 6 1 0 1.415 1.418 -0.003 0.003 5.047 O13 #5 C14 #7 6 1 0 1.416 1.418 -0.002 0.001 5.047 C14 #7 C15 #8 1 1 0 1.520 1.508 0.012 0.045 4.258 C14 #7 H141 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C14 #7 H142 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C15 #8 C16 #9 1 1 0 1.520 1.508 0.012 0.043 4.258 C15 #8 H151 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C15 #8 H152 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C16 #9 H161 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C16 #9 H162 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 O21 #10 C26 #15 6 1 0 1.416 1.418 -0.002 0.002 5.047 O23 #11 C24 #13 6 1 0 1.415 1.418 -0.003 0.003 5.047 C24 #13 C25 #14 1 1 0 1.520 1.508 0.012 0.043 4.258 C24 #13 H241 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C24 #13 H242 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C25 #14 C26 #15 1 1 0 1.520 1.508 0.012 0.045 4.258 C25 #14 H251 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C25 #14 H252 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C26 #15 H261 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C26 #15 H262 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.3700 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O2 P1 #1 O11 6 25 6 0 106.072 99.311 6.761 1.689 1.769 O2 P1 #1 O13 6 25 6 0 102.865 99.311 3.554 0.478 1.769 O2 P1 #1 O14 6 25 32 0 114.702 109.688 5.014 0.798 1.501 O11 P1 #1 O13 6 25 6 0 102.580 99.311 3.269 0.405 1.769 O11 P1 #1 O14 6 25 32 0 115.740 109.688 6.052 1.154 1.501 O13 P1 #1 O14 6 25 32 0 113.390 109.688 3.702 0.439 1.501 O2 P2 #2 O21 6 25 6 0 102.863 99.311 3.552 0.477 1.769 O2 P2 #2 O23 6 25 6 0 106.072 99.311 6.761 1.689 1.769 O2 P2 #2 O24 6 25 32 0 114.711 109.688 5.023 0.801 1.501 O21 P2 #2 O23 6 25 6 0 102.575 99.311 3.264 0.404 1.769 O21 P2 #2 O24 6 25 32 0 113.390 109.688 3.702 0.439 1.501 O23 P2 #2 O24 6 25 32 0 115.738 109.688 6.050 1.153 1.501 P1 O2 #3 P2 25 6 25 0 122.906 129.375 -6.469 0.745 0.777 P1 O11 #4 C16 25 6 1 0 118.217 115.581 2.636 0.164 1.095 P1 O13 #5 C14 25 6 1 0 117.681 115.581 2.100 0.104 1.095 O13 C14 #7 C15 6 1 1 0 110.508 108.133 2.375 0.121 0.992 O13 C14 #7 H141 6 1 5 0 109.365 108.577 0.788 0.011 0.781 O13 C14 #7 H142 6 1 5 0 107.938 108.577 -0.639 0.007 0.781 C15 C14 #7 H141 1 1 5 0 111.347 110.549 0.798 0.009 0.636 C15 C14 #7 H142 1 1 5 0 109.950 110.549 -0.599 0.005 0.636 H141 C14 #7 H142 5 1 5 0 107.628 108.836 -1.208 0.017 0.516 C14 C15 #8 C16 1 1 1 0 110.392 109.608 0.784 0.011 0.851 C14 C15 #8 H151 1 1 5 0 110.415 110.549 -0.134 0.000 0.636 C14 C15 #8 H152 1 1 5 0 108.587 110.549 -1.962 0.054 0.636 C16 C15 #8 H151 1 1 5 0 110.411 110.549 -0.138 0.000 0.636 C16 C15 #8 H152 1 1 5 0 108.600 110.549 -1.949 0.054 0.636 H151 C15 #8 H152 5 1 5 0 108.371 108.836 -0.465 0.002 0.516 O11 C16 #9 C15 6 1 1 0 110.245 108.133 2.112 0.096 0.992 O11 C16 #9 H161 6 1 5 0 108.026 108.577 -0.551 0.005 0.781 O11 C16 #9 H162 6 1 5 0 109.609 108.577 1.032 0.018 0.781 C15 C16 #9 H161 1 1 5 0 110.052 110.549 -0.497 0.003 0.636 C15 C16 #9 H162 1 1 5 0 111.122 110.549 0.573 0.005 0.636 H161 C16 #9 H162 5 1 5 0 107.701 108.836 -1.135 0.015 0.516 P2 O21 #10 C26 25 6 1 0 117.682 115.581 2.101 0.104 1.095 P2 O23 #11 C24 25 6 1 0 118.216 115.581 2.635 0.164 1.095 O23 C24 #13 C25 6 1 1 0 110.244 108.133 2.111 0.095 0.992 O23 C24 #13 H241 6 1 5 0 108.027 108.577 -0.550 0.005 0.781 O23 C24 #13 H242 6 1 5 0 109.617 108.577 1.040 0.018 0.781 C25 C24 #13 H241 1 1 5 0 110.049 110.549 -0.500 0.003 0.636 C25 C24 #13 H242 1 1 5 0 111.117 110.549 0.568 0.004 0.636 H241 C24 #13 H242 5 1 5 0 107.703 108.836 -1.133 0.015 0.516 C24 C25 #14 C26 1 1 1 0 110.391 109.608 0.783 0.011 0.851 C24 C25 #14 H251 1 1 5 0 110.413 110.549 -0.136 0.000 0.636 C24 C25 #14 H252 1 1 5 0 108.601 110.549 -1.948 0.054 0.636 C26 C25 #14 H251 1 1 5 0 110.413 110.549 -0.136 0.000 0.636 C26 C25 #14 H252 1 1 5 0 108.586 110.549 -1.963 0.054 0.636 H251 C25 #14 H252 5 1 5 0 108.372 108.836 -0.464 0.002 0.516 O21 C26 #15 C25 6 1 1 0 110.507 108.133 2.374 0.121 0.992 O21 C26 #15 H261 6 1 5 0 109.364 108.577 0.787 0.011 0.781 O21 C26 #15 H262 6 1 5 0 107.934 108.577 -0.643 0.007 0.781 C25 C26 #15 H261 1 1 5 0 111.348 110.549 0.799 0.009 0.636 C25 C26 #15 H262 1 1 5 0 109.954 110.549 -0.595 0.005 0.636 H261 C26 #15 H262 5 1 5 0 107.628 108.836 -1.208 0.017 0.516 TOTAL ANGLE STRAIN ENERGY = 12.0743 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O2 P1 #1 O11 6 25 6 0 106.072 6.761 -0.038 -0.195 0.300 O11 P1 #1 O2 6 25 6 0 106.072 6.761 -0.024 -0.124 0.300 O2 P1 #1 O13 6 25 6 0 102.865 3.554 -0.038 -0.103 0.300 O13 P1 #1 O2 6 25 6 0 102.865 3.554 -0.016 -0.042 0.300 O2 P1 #1 O14 6 25 32 0 114.702 5.014 -0.038 -0.145 0.300 O14 P1 #1 O2 32 25 6 0 114.702 5.014 -0.016 -0.060 0.300 O11 P1 #1 O13 6 25 6 0 102.580 3.269 -0.024 -0.060 0.300 O13 P1 #1 O11 6 25 6 0 102.580 3.269 -0.016 -0.039 0.300 O11 P1 #1 O14 6 25 32 0 115.740 6.052 -0.024 -0.111 0.300 O14 P1 #1 O11 32 25 6 0 115.740 6.052 -0.016 -0.072 0.300 O13 P1 #1 O14 6 25 32 0 113.390 3.702 -0.016 -0.044 0.300 O14 P1 #1 O13 32 25 6 0 113.390 3.702 -0.016 -0.044 0.300 O2 P2 #2 O21 6 25 6 0 102.863 3.552 -0.038 -0.103 0.300 O21 P2 #2 O2 6 25 6 0 102.863 3.552 -0.016 -0.042 0.300 O2 P2 #2 O23 6 25 6 0 106.072 6.761 -0.038 -0.195 0.300 O23 P2 #2 O2 6 25 6 0 106.072 6.761 -0.024 -0.124 0.300 O2 P2 #2 O24 6 25 32 0 114.711 5.023 -0.038 -0.145 0.300 O24 P2 #2 O2 32 25 6 0 114.711 5.023 -0.016 -0.060 0.300 O21 P2 #2 O23 6 25 6 0 102.575 3.264 -0.016 -0.038 0.300 O23 P2 #2 O21 6 25 6 0 102.575 3.264 -0.024 -0.060 0.300 O21 P2 #2 O24 6 25 32 0 113.390 3.702 -0.016 -0.043 0.300 O24 P2 #2 O21 32 25 6 0 113.390 3.702 -0.016 -0.044 0.300 O23 P2 #2 O24 6 25 32 0 115.738 6.050 -0.024 -0.111 0.300 O24 P2 #2 O23 32 25 6 0 115.738 6.050 -0.016 -0.072 0.300 P1 O2 #3 P2 25 6 25 0 122.906 -6.469 -0.038 0.311 0.500 P2 O2 #3 P1 25 6 25 0 122.906 -6.469 -0.038 0.311 0.500 P1 O11 #4 C16 25 6 1 0 118.217 2.636 -0.024 -0.081 0.500 C16 O11 #4 P1 1 6 25 0 118.217 2.636 -0.003 -0.006 0.300 P1 O13 #5 C14 25 6 1 0 117.681 2.100 -0.016 -0.041 0.500 C14 O13 #5 P1 1 6 25 0 117.681 2.100 -0.002 -0.003 0.300 O13 C14 #7 C15 6 1 1 0 110.508 2.375 -0.002 -0.005 0.417 C15 C14 #7 O13 1 1 6 0 110.508 2.375 0.012 0.013 0.173 O13 C14 #7 H141 6 1 5 0 109.365 0.788 -0.002 -0.002 0.436 H141 C14 #7 O13 5 1 6 0 109.365 0.788 0.002 0.000 0.013 O13 C14 #7 H142 6 1 5 0 107.938 -0.639 -0.002 0.001 0.436 H142 C14 #7 O13 5 1 6 0 107.938 -0.639 0.001 0.000 0.013 C15 C14 #7 H141 1 1 5 0 111.347 0.798 0.012 0.006 0.227 H141 C14 #7 C15 5 1 1 0 111.347 0.798 0.002 0.000 0.070 C15 C14 #7 H142 1 1 5 0 109.950 -0.599 0.012 -0.004 0.227 H142 C14 #7 C15 5 1 1 0 109.950 -0.599 0.001 0.000 0.070 H141 C14 #7 H142 5 1 5 0 107.628 -1.208 0.002 -0.001 0.115 H142 C14 #7 H141 5 1 5 0 107.628 -1.208 0.001 0.000 0.115 C14 C15 #8 C16 1 1 1 0 110.392 0.784 0.012 0.005 0.206 C16 C15 #8 C14 1 1 1 0 110.392 0.784 0.012 0.005 0.206 C14 C15 #8 H151 1 1 5 0 110.415 -0.134 0.012 -0.001 0.227 H151 C15 #8 C14 5 1 1 0 110.415 -0.134 0.001 0.000 0.070 C14 C15 #8 H152 1 1 5 0 108.587 -1.962 0.012 -0.014 0.227 H152 C15 #8 C14 5 1 1 0 108.587 -1.962 0.004 -0.001 0.070 C16 C15 #8 H151 1 1 5 0 110.411 -0.138 0.012 -0.001 0.227 H151 C15 #8 C16 5 1 1 0 110.411 -0.138 0.001 0.000 0.070 C16 C15 #8 H152 1 1 5 0 108.600 -1.949 0.012 -0.013 0.227 H152 C15 #8 C16 5 1 1 0 108.600 -1.949 0.004 -0.001 0.070 H151 C15 #8 H152 5 1 5 0 108.371 -0.465 0.001 0.000 0.115 H152 C15 #8 H151 5 1 5 0 108.371 -0.465 0.004 -0.001 0.115 O11 C16 #9 C15 6 1 1 0 110.245 2.112 -0.003 -0.006 0.417 C15 C16 #9 O11 1 1 6 0 110.245 2.112 0.012 0.011 0.173 O11 C16 #9 H161 6 1 5 0 108.026 -0.551 -0.003 0.002 0.436 H161 C16 #9 O11 5 1 6 0 108.026 -0.551 0.001 0.000 0.013 O11 C16 #9 H162 6 1 5 0 109.609 1.032 -0.003 -0.003 0.436 H162 C16 #9 O11 5 1 6 0 109.609 1.032 0.002 0.000 0.013 C15 C16 #9 H161 1 1 5 0 110.052 -0.497 0.012 -0.003 0.227 H161 C16 #9 C15 5 1 1 0 110.052 -0.497 0.001 0.000 0.070 C15 C16 #9 H162 1 1 5 0 111.122 0.573 0.012 0.004 0.227 H162 C16 #9 C15 5 1 1 0 111.122 0.573 0.002 0.000 0.070 H161 C16 #9 H162 5 1 5 0 107.701 -1.135 0.001 0.000 0.115 H162 C16 #9 H161 5 1 5 0 107.701 -1.135 0.002 -0.001 0.115 P2 O21 #10 C26 25 6 1 0 117.682 2.101 -0.016 -0.041 0.500 C26 O21 #10 P2 1 6 25 0 117.682 2.101 -0.002 -0.003 0.300 P2 O23 #11 C24 25 6 1 0 118.216 2.635 -0.024 -0.080 0.500 C24 O23 #11 P2 1 6 25 0 118.216 2.635 -0.003 -0.006 0.300 O23 C24 #13 C25 6 1 1 0 110.244 2.111 -0.003 -0.006 0.417 C25 C24 #13 O23 1 1 6 0 110.244 2.111 0.012 0.011 0.173 O23 C24 #13 H241 6 1 5 0 108.027 -0.550 -0.003 0.002 0.436 H241 C24 #13 O23 5 1 6 0 108.027 -0.550 0.001 0.000 0.013 O23 C24 #13 H242 6 1 5 0 109.617 1.040 -0.003 -0.003 0.436 H242 C24 #13 O23 5 1 6 0 109.617 1.040 0.002 0.000 0.013 C25 C24 #13 H241 1 1 5 0 110.049 -0.500 0.012 -0.003 0.227 H241 C24 #13 C25 5 1 1 0 110.049 -0.500 0.001 0.000 0.070 C25 C24 #13 H242 1 1 5 0 111.117 0.568 0.012 0.004 0.227 H242 C24 #13 C25 5 1 1 0 111.117 0.568 0.002 0.000 0.070 H241 C24 #13 H242 5 1 5 0 107.703 -1.133 0.001 0.000 0.115 H242 C24 #13 H241 5 1 5 0 107.703 -1.133 0.002 -0.001 0.115 C24 C25 #14 C26 1 1 1 0 110.391 0.783 0.012 0.005 0.206 C26 C25 #14 C24 1 1 1 0 110.391 0.783 0.012 0.005 0.206 C24 C25 #14 H251 1 1 5 0 110.413 -0.136 0.012 -0.001 0.227 H251 C25 #14 C24 5 1 1 0 110.413 -0.136 0.001 0.000 0.070 C24 C25 #14 H252 1 1 5 0 108.601 -1.948 0.012 -0.013 0.227 H252 C25 #14 C24 5 1 1 0 108.601 -1.948 0.004 -0.001 0.070 C26 C25 #14 H251 1 1 5 0 110.413 -0.136 0.012 -0.001 0.227 H251 C25 #14 C26 5 1 1 0 110.413 -0.136 0.001 0.000 0.070 C26 C25 #14 H252 1 1 5 0 108.586 -1.963 0.012 -0.014 0.227 H252 C25 #14 C26 5 1 1 0 108.586 -1.963 0.004 -0.001 0.070 H251 C25 #14 H252 5 1 5 0 108.372 -0.464 0.001 0.000 0.115 H252 C25 #14 H251 5 1 5 0 108.372 -0.464 0.004 -0.001 0.115 O21 C26 #15 C25 6 1 1 0 110.507 2.374 -0.002 -0.005 0.417 C25 C26 #15 O21 1 1 6 0 110.507 2.374 0.012 0.013 0.173 O21 C26 #15 H261 6 1 5 0 109.364 0.787 -0.002 -0.002 0.436 H261 C26 #15 O21 5 1 6 0 109.364 0.787 0.002 0.000 0.013 O21 C26 #15 H262 6 1 5 0 107.934 -0.643 -0.002 0.001 0.436 H262 C26 #15 O21 5 1 6 0 107.934 -0.643 0.001 0.000 0.013 C25 C26 #15 H261 1 1 5 0 111.348 0.799 0.012 0.006 0.227 H261 C26 #15 C25 5 1 1 0 111.348 0.799 0.002 0.000 0.070 C25 C26 #15 H262 1 1 5 0 109.954 -0.595 0.012 -0.004 0.227 H262 C26 #15 C25 5 1 1 0 109.954 -0.595 0.001 0.000 0.070 H261 C26 #15 H262 5 1 5 0 107.628 -1.208 0.002 -0.001 0.115 H262 C26 #15 H261 5 1 5 0 107.628 -1.208 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.7389 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O2 #3 P2 #2 O21 25 6 25 6 0 171.301 0.033 0.000 0.000 0.650 P1 O2 #3 P2 #2 O23 25 6 25 6 0 63.952 0.007 0.000 0.000 0.650 P1 O2 #3 P2 #2 O24 25 6 25 32 0 -65.102 0.012 0.000 0.000 0.650 P1 O11 #4 C16 #9 C15 25 6 1 1 0 56.731 0.001 0.000 0.000 0.200 P1 O11 #4 C16 #9 H161 25 6 1 5 0 177.017 0.000 0.000 0.000 0.061 P1 O11 #4 C16 #9 H162 25 6 1 5 0 -65.894 0.001 0.000 0.000 0.061 P1 O13 #5 C14 #7 C15 25 6 1 1 0 -56.612 0.002 0.000 0.000 0.200 P1 O13 #5 C14 #7 H141 25 6 1 5 0 66.304 0.002 0.000 0.000 0.061 P1 O13 #5 C14 #7 H142 25 6 1 5 0 -176.877 0.000 0.000 0.000 0.061 P2 O2 #3 P1 #1 O11 25 6 25 6 0 63.942 0.007 0.000 0.000 0.650 P2 O2 #3 P1 #1 O13 25 6 25 6 0 171.298 0.033 0.000 0.000 0.650 P2 O2 #3 P1 #1 O14 25 6 25 32 0 -65.109 0.012 0.000 0.000 0.650 P2 O21 #10 C26 #15 C25 25 6 1 1 0 -56.616 0.002 0.000 0.000 0.200 P2 O21 #10 C26 #15 H261 25 6 1 5 0 66.301 0.002 0.000 0.000 0.061 P2 O21 #10 C26 #15 H262 25 6 1 5 0 -176.882 0.000 0.000 0.000 0.061 P2 O23 #11 C24 #13 C25 25 6 1 1 0 56.738 0.001 0.000 0.000 0.200 P2 O23 #11 C24 #13 H241 25 6 1 5 0 177.021 0.000 0.000 0.000 0.061 P2 O23 #11 C24 #13 H242 25 6 1 5 0 -65.884 0.001 0.000 0.000 0.061 O2 P1 #1 O11 #4 C16 6 25 6 1 0 59.696 0.000 0.000 0.000 0.777 O2 P1 #1 O13 #5 C14 6 25 6 1 0 -62.360 0.003 0.000 0.000 0.777 O2 P2 #2 O21 #10 C26 6 25 6 1 0 -62.354 0.003 0.000 0.000 0.777 O2 P2 #2 O23 #11 C24 6 25 6 1 0 59.686 0.000 0.000 0.000 0.777 O11 P1 #1 O13 #5 C14 6 25 6 1 0 47.634 0.079 0.000 0.000 0.777 O11 C16 #9 C15 #8 C14 6 1 1 1 0 -58.304 0.748 -0.688 1.757 0.477 O11 C16 #9 C15 #8 H151 6 1 1 5 0 179.325 0.000 -0.654 1.072 0.279 O11 C16 #9 C15 #8 H152 6 1 1 5 0 60.637 0.327 -0.654 1.072 0.279 O13 P1 #1 O11 #4 C16 6 25 6 1 0 -47.864 0.076 0.000 0.000 0.777 O13 C14 #7 C15 #8 C16 6 1 1 1 0 58.543 0.756 -0.688 1.757 0.477 O13 C14 #7 C15 #8 H151 6 1 1 5 0 -179.089 0.000 -0.654 1.072 0.279 O13 C14 #7 C15 #8 H152 6 1 1 5 0 -60.406 0.322 -0.654 1.072 0.279 O14 P1 #1 O11 #4 C16 32 25 6 1 0 -171.863 0.052 1.205 0.914 0.612 O14 P1 #1 O13 #5 C14 32 25 6 1 0 173.179 0.036 1.205 0.914 0.612 C14 C15 #8 C16 #9 H161 1 1 1 5 0 -177.364 0.000 0.639 -0.630 0.264 C14 C15 #8 C16 #9 H162 1 1 1 5 0 63.427 -0.039 0.639 -0.630 0.264 C16 C15 #8 C14 #7 H141 1 1 1 5 0 -63.213 -0.037 0.639 -0.630 0.264 C16 C15 #8 C14 #7 H142 1 1 1 5 0 177.594 0.000 0.639 -0.630 0.264 O21 P2 #2 O23 #11 C24 6 25 6 1 0 -47.870 0.076 0.000 0.000 0.777 O21 C26 #15 C25 #14 C24 6 1 1 1 0 58.544 0.756 -0.688 1.757 0.477 O21 C26 #15 C25 #14 H251 6 1 1 5 0 -179.087 0.000 -0.654 1.072 0.279 O21 C26 #15 C25 #14 H252 6 1 1 5 0 -60.405 0.322 -0.654 1.072 0.279 O23 P2 #2 O21 #10 C26 6 25 6 1 0 47.638 0.079 0.000 0.000 0.777 O23 C24 #13 C25 #14 C26 6 1 1 1 0 -58.308 0.748 -0.688 1.757 0.477 O23 C24 #13 C25 #14 H251 6 1 1 5 0 179.323 0.000 -0.654 1.072 0.279 O23 C24 #13 C25 #14 H252 6 1 1 5 0 60.632 0.327 -0.654 1.072 0.279 O24 P2 #2 O21 #10 C26 32 25 6 1 0 173.176 0.036 1.205 0.914 0.612 O24 P2 #2 O23 #11 C24 32 25 6 1 0 -171.862 0.052 1.205 0.914 0.612 C24 C25 #14 C26 #15 H261 1 1 1 5 0 -63.211 -0.037 0.639 -0.630 0.264 C24 C25 #14 C26 #15 H262 1 1 1 5 0 177.592 0.000 0.639 -0.630 0.264 C26 C25 #14 C24 #13 H241 1 1 1 5 0 -177.367 0.000 0.639 -0.630 0.264 C26 C25 #14 C24 #13 H242 1 1 1 5 0 63.429 -0.039 0.639 -0.630 0.264 H141 C14 #7 C15 #8 H151 5 1 1 5 0 59.156 -0.807 0.284 -1.386 0.314 H141 C14 #7 C15 #8 H152 5 1 1 5 0 177.838 -0.001 0.284 -1.386 0.314 H142 C14 #7 C15 #8 H151 5 1 1 5 0 -60.038 -0.827 0.284 -1.386 0.314 H142 C14 #7 C15 #8 H152 5 1 1 5 0 58.645 -0.794 0.284 -1.386 0.314 H151 C15 #8 C16 #9 H161 5 1 1 5 0 60.265 -0.833 0.284 -1.386 0.314 H151 C15 #8 C16 #9 H162 5 1 1 5 0 -58.943 -0.802 0.284 -1.386 0.314 H152 C15 #8 C16 #9 H161 5 1 1 5 0 -58.423 -0.789 0.284 -1.386 0.314 H152 C15 #8 C16 #9 H162 5 1 1 5 0 -177.632 -0.001 0.284 -1.386 0.314 H241 C24 #13 C25 #14 H251 5 1 1 5 0 60.264 -0.833 0.284 -1.386 0.314 H241 C24 #13 C25 #14 H252 5 1 1 5 0 -58.427 -0.789 0.284 -1.386 0.314 H242 C24 #13 C25 #14 H251 5 1 1 5 0 -58.941 -0.802 0.284 -1.386 0.314 H242 C24 #13 C25 #14 H252 5 1 1 5 0 -177.632 -0.001 0.284 -1.386 0.314 H251 C25 #14 C26 #15 H261 5 1 1 5 0 59.159 -0.807 0.284 -1.386 0.314 H251 C25 #14 C26 #15 H262 5 1 1 5 0 -60.039 -0.827 0.284 -1.386 0.314 H252 C25 #14 C26 #15 H261 5 1 1 5 0 177.841 -0.001 0.284 -1.386 0.314 H252 C25 #14 C26 #15 H262 5 1 1 5 0 58.643 -0.794 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -4.9434 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -252.311 7.193 31.343 -24.150 -259.607 0.103 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O11 #4 P2 #2 3.282 -0.032 0.523 -0.554 -62.364 3.651 0.138 O13 #5 P2 #2 4.043 -0.105 0.037 -0.142 -50.761 3.651 0.138 O14 #6 P2 #2 3.405 -0.093 0.369 -0.462 -76.380 3.679 0.139 C14 #7 P2 #2 4.472 -0.079 0.018 -0.097 31.122 3.842 0.131 C14 #7 O2 #3 3.012 0.414 0.998 -0.584 -12.352 3.771 0.068 C14 #7 O11 #4 2.873 0.855 1.647 -0.791 -13.150 3.771 0.068 C14 #7 O14 #6 3.883 -0.067 0.051 -0.119 -12.412 3.795 0.069 C15 #8 P1 #1 3.019 1.049 2.301 -1.252 0.000 3.842 0.131 C15 #8 O2 #3 3.633 -0.064 0.109 -0.173 0.000 3.771 0.068 C15 #8 O14 #6 4.338 -0.045 0.012 -0.057 0.000 3.795 0.069 C16 #9 P2 #2 3.806 -0.131 0.148 -0.279 36.497 3.842 0.131 C16 #9 O2 #3 3.057 0.319 0.850 -0.531 -12.176 3.771 0.068 C16 #9 O13 #5 2.881 0.824 1.601 -0.777 -13.115 3.771 0.068 C16 #9 O14 #6 3.903 -0.067 0.048 -0.115 -12.348 3.795 0.069 O21 #10 P1 #1 4.044 -0.105 0.037 -0.142 -50.760 3.651 0.138 O23 #11 P1 #1 3.282 -0.032 0.522 -0.554 -62.362 3.651 0.138 O23 #11 O11 #4 4.033 -0.052 0.015 -0.067 24.707 3.558 0.076 O23 #11 O14 #6 3.142 0.033 0.395 -0.362 40.135 3.590 0.076 O24 #12 P1 #1 3.405 -0.093 0.369 -0.462 -76.378 3.679 0.139 O24 #12 O11 #4 3.142 0.033 0.395 -0.362 40.135 3.590 0.076 O24 #12 O14 #6 4.156 -0.049 0.013 -0.062 38.690 3.620 0.076 O24 #12 C16 #9 3.428 -0.022 0.245 -0.268 -18.713 3.795 0.069 C24 #13 P1 #1 3.806 -0.131 0.148 -0.279 36.496 3.842 0.131 C24 #13 O2 #3 3.057 0.319 0.850 -0.531 -12.176 3.771 0.068 C24 #13 O14 #6 3.428 -0.022 0.246 -0.268 -18.714 3.795 0.069 C24 #13 O21 #10 2.881 0.824 1.601 -0.777 -13.115 3.771 0.068 C24 #13 O24 #12 3.903 -0.067 0.048 -0.115 -12.348 3.795 0.069 C25 #14 P2 #2 3.019 1.048 2.300 -1.252 0.000 3.842 0.131 C25 #14 O2 #3 3.633 -0.064 0.109 -0.173 0.000 3.771 0.068 C25 #14 O24 #12 4.338 -0.045 0.012 -0.057 0.000 3.795 0.069 C26 #15 P1 #1 4.472 -0.079 0.018 -0.097 31.122 3.842 0.131 C26 #15 O2 #3 3.012 0.414 0.998 -0.584 -12.352 3.771 0.068 C26 #15 O23 #11 2.873 0.855 1.646 -0.791 -13.150 3.771 0.068 C26 #15 O24 #12 3.883 -0.067 0.051 -0.119 -12.411 3.795 0.069 H141 #16 P1 #1 2.884 0.146 0.534 -0.387 0.000 3.449 0.061 H141 #16 O2 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035 H141 #16 O11 #4 3.287 -0.035 0.041 -0.076 0.000 3.325 0.035 H141 #16 C16 #9 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H142 #17 P1 #1 3.516 -0.060 0.047 -0.107 0.000 3.449 0.061 H142 #17 C16 #9 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028 H151 #18 O11 #4 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035 H151 #18 O13 #5 3.359 -0.035 0.031 -0.066 0.000 3.325 0.035 H151 #18 H141 #16 2.513 0.039 0.167 -0.128 0.000 2.970 0.022 H151 #18 H142 #17 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H152 #19 P1 #1 3.345 -0.059 0.089 -0.148 0.000 3.449 0.061 H152 #19 O11 #4 2.656 0.214 0.517 -0.303 0.000 3.325 0.035 H152 #19 O13 #5 2.660 0.210 0.510 -0.300 0.000 3.325 0.035 H152 #19 H141 #16 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H152 #19 H142 #17 2.461 0.064 0.211 -0.146 0.000 2.970 0.022 H161 #20 P1 #1 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061 H161 #20 C14 #7 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H161 #20 H151 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H161 #20 H152 #19 2.461 0.065 0.211 -0.146 0.000 2.970 0.022 H162 #21 P1 #1 2.887 0.144 0.529 -0.385 0.000 3.449 0.061 H162 #21 P2 #2 3.249 -0.050 0.129 -0.179 0.000 3.449 0.061 H162 #21 O2 #3 2.735 0.124 0.375 -0.251 0.000 3.325 0.035 H162 #21 O13 #5 3.295 -0.035 0.040 -0.075 0.000 3.325 0.035 H162 #21 C14 #7 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H162 #21 O24 #12 2.793 0.102 0.334 -0.233 0.000 3.368 0.034 H162 #21 H141 #16 2.625 0.003 0.100 -0.097 0.000 2.970 0.022 H162 #21 H151 #18 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H162 #21 H152 #19 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H241 #22 P2 #2 3.513 -0.060 0.048 -0.107 0.000 3.449 0.061 H241 #22 C26 #15 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H242 #23 P1 #1 3.249 -0.050 0.129 -0.179 0.000 3.449 0.061 H242 #23 P2 #2 2.887 0.144 0.529 -0.385 0.000 3.449 0.061 H242 #23 O2 #3 2.735 0.124 0.375 -0.251 0.000 3.325 0.035 H242 #23 O14 #6 2.793 0.102 0.335 -0.233 0.000 3.368 0.034 H242 #23 O21 #10 3.295 -0.035 0.040 -0.075 0.000 3.325 0.035 H242 #23 C26 #15 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H251 #24 O21 #10 3.359 -0.035 0.031 -0.066 0.000 3.325 0.035 H251 #24 O23 #11 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035 H251 #24 H241 #22 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H251 #24 H242 #23 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H252 #25 P2 #2 3.345 -0.059 0.089 -0.148 0.000 3.449 0.061 H252 #25 O21 #10 2.660 0.210 0.510 -0.300 0.000 3.325 0.035 H252 #25 O23 #11 2.656 0.214 0.517 -0.303 0.000 3.325 0.035 H252 #25 H241 #22 2.461 0.065 0.211 -0.146 0.000 2.970 0.022 H252 #25 H242 #23 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H261 #26 P2 #2 2.884 0.146 0.534 -0.387 0.000 3.449 0.061 H261 #26 O2 #3 2.679 0.185 0.472 -0.287 0.000 3.325 0.035 H261 #26 O23 #11 3.287 -0.035 0.041 -0.076 0.000 3.325 0.035 H261 #26 C24 #13 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H261 #26 H242 #23 2.625 0.003 0.100 -0.097 0.000 2.970 0.022 H261 #26 H251 #24 2.513 0.039 0.167 -0.128 0.000 2.970 0.022 H261 #26 H252 #25 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H262 #27 P2 #2 3.516 -0.060 0.047 -0.107 0.000 3.449 0.061 H262 #27 C24 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028 H262 #27 H251 #24 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H262 #27 H252 #25 2.461 0.064 0.211 -0.146 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRISPIRO(2.1.2.1.2.1)DODECANE-4,8,12-TRIONE 981051409 New Structure Name/Conformational Index: DAZVEF RING 1 HAS 4 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 IS A 3-MEMBERED RING SUBRING 4 IS A 3-MEMBERED RING SUBRING 3 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=OR O1 #2 O=CR C2 #3 CR3R C3 #4 CR3R C4 #5 CR3R C5 #6 C=OR O2 #7 O=CR C6 #8 CR3R C7 #9 CR3R C8 #10 CR3R C9 #11 C=OR O3 #12 O=CR C10 #13 CR3R C11 #14 CR3R C12 #15 CR3R H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 O1 #2 7 C2 #3 22 C3 #4 22 C4 #5 22 C5 #6 3 O2 #7 7 C6 #8 22 C7 #9 22 C8 #10 22 C9 #11 3 O3 #12 7 C10 #13 22 C11 #14 22 C12 #15 22 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 O2 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 O3 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.570 O1 #2 -0.570 C2 #3 0.000 C3 #4 -0.200 C4 #5 -0.200 C5 #6 0.570 O2 #7 -0.570 C6 #8 0.000 C7 #9 -0.200 C8 #10 -0.200 C9 #11 0.570 O3 #12 -0.570 C10 #13 0.000 C11 #14 -0.200 C12 #15 -0.200 H1 #16 0.100 H2 #17 0.100 H3 #18 0.100 H4 #19 0.100 H5 #20 0.100 H6 #21 0.100 H7 #22 0.100 H8 #23 0.100 H9 #24 0.100 H10 #25 0.100 H11 #26 0.100 H12 #27 0.100 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 69.37452 Bond Stretching 3.49662 Angle Bending 3.79089 Out-of-Plane Bending 0.03063 Stretch-Bend -1.88144 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 20.73449 Total Torsion 20.73449 Nonbonded vdW Repulsion 37.86869 vdW Attraction -24.97930 Net vdW 12.88939 Electrostatic 30.31394 RMS gradient = 3.66E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 O1 #2 3 7 0 1.225 1.222 0.003 0.007 12.950 C1 #1 C2 #3 3 22 0 1.500 1.465 0.035 0.381 4.593 C1 #1 C10 #13 3 22 0 1.497 1.465 0.032 0.317 4.593 C2 #3 C3 #4 22 22 0 1.528 1.499 0.029 0.230 3.969 C2 #3 C4 #5 22 22 0 1.528 1.499 0.029 0.224 3.969 C2 #3 C5 #6 22 3 0 1.498 1.465 0.033 0.336 4.593 C3 #4 C4 #5 22 22 0 1.499 1.499 0.000 0.000 3.969 C3 #4 H1 #16 22 5 0 1.085 1.082 0.003 0.004 5.191 C3 #4 H2 #17 22 5 0 1.085 1.082 0.003 0.004 5.191 C4 #5 H3 #18 22 5 0 1.085 1.082 0.003 0.003 5.191 C4 #5 H4 #19 22 5 0 1.085 1.082 0.003 0.004 5.191 C5 #6 O2 #7 3 7 0 1.224 1.222 0.002 0.004 12.950 C5 #6 C6 #8 3 22 0 1.498 1.465 0.033 0.338 4.593 C6 #8 C7 #9 22 22 0 1.528 1.499 0.029 0.228 3.969 C6 #8 C8 #10 22 22 0 1.528 1.499 0.029 0.225 3.969 C6 #8 C9 #11 22 3 0 1.500 1.465 0.035 0.383 4.593 C7 #9 C8 #10 22 22 0 1.499 1.499 0.000 0.000 3.969 C7 #9 H5 #20 22 5 0 1.085 1.082 0.003 0.004 5.191 C7 #9 H6 #21 22 5 0 1.085 1.082 0.003 0.004 5.191 C8 #10 H7 #22 22 5 0 1.085 1.082 0.003 0.003 5.191 C8 #10 H8 #23 22 5 0 1.085 1.082 0.003 0.004 5.191 C9 #11 O3 #12 3 7 0 1.225 1.222 0.003 0.007 12.950 C9 #11 C10 #13 3 22 0 1.497 1.465 0.032 0.314 4.593 C10 #13 C11 #14 22 22 0 1.528 1.499 0.029 0.226 3.969 C10 #13 C12 #15 22 22 0 1.528 1.499 0.029 0.230 3.969 C11 #14 C12 #15 22 22 0 1.497 1.499 -0.002 0.002 3.969 C11 #14 H9 #24 22 5 0 1.085 1.082 0.003 0.004 5.191 C11 #14 H10 #25 22 5 0 1.085 1.082 0.003 0.004 5.191 C12 #15 H11 #26 22 5 0 1.085 1.082 0.003 0.004 5.191 C12 #15 H12 #27 22 5 0 1.085 1.082 0.003 0.004 5.191 TOTAL BOND STRAIN ENERGY = 3.4966 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #1 C2 7 3 22 0 122.104 121.851 0.253 0.002 1.093 O1 C1 #1 C10 7 3 22 0 121.980 121.851 0.129 0.000 1.093 C2 C1 #1 C10 22 3 22 0 115.911 115.334 0.577 0.007 0.932 C1 C2 #3 C3 3 22 22 0 117.401 119.252 -1.851 0.066 0.861 C1 C2 #3 C4 3 22 22 0 117.675 119.252 -1.577 0.047 0.861 C1 C2 #3 C5 3 22 3 0 116.208 122.977 -6.769 0.861 0.819 C3 C2 #3 C4 22 22 22 3 58.728 60.000 -1.272 0.006 0.171 C3 C2 #3 C5 22 22 3 0 118.199 119.252 -1.053 0.021 0.861 C4 C2 #3 C5 22 22 3 0 116.377 119.252 -2.875 0.159 0.861 C2 C3 #4 C4 22 22 22 3 60.623 60.000 0.623 0.001 0.171 C2 C3 #4 H1 22 22 5 0 118.579 117.875 0.704 0.006 0.583 C2 C3 #4 H2 22 22 5 0 118.747 117.875 0.872 0.010 0.583 C4 C3 #4 H1 22 22 5 0 117.781 117.875 -0.094 0.000 0.583 C4 C3 #4 H2 22 22 5 0 117.945 117.875 0.070 0.000 0.583 H1 C3 #4 H2 5 22 5 0 113.454 114.938 -1.484 0.012 0.242 C2 C4 #5 C3 22 22 22 3 60.649 60.000 0.649 0.002 0.171 C2 C4 #5 H3 22 22 5 0 118.776 117.875 0.901 0.010 0.583 C2 C4 #5 H4 22 22 5 0 118.632 117.875 0.757 0.007 0.583 C3 C4 #5 H3 22 22 5 0 117.461 117.875 -0.414 0.002 0.583 C3 C4 #5 H4 22 22 5 0 117.558 117.875 -0.317 0.001 0.583 H3 C4 #5 H4 5 22 5 0 113.805 114.938 -1.133 0.007 0.242 C2 C5 #6 O2 22 3 7 0 122.222 121.851 0.371 0.003 1.093 C2 C5 #6 C6 22 3 22 0 115.537 115.334 0.203 0.001 0.932 O2 C5 #6 C6 7 3 22 0 122.214 121.851 0.363 0.003 1.093 C5 C6 #8 C7 3 22 22 0 118.200 119.252 -1.052 0.021 0.861 C5 C6 #8 C8 3 22 22 0 116.380 119.252 -2.872 0.159 0.861 C5 C6 #8 C9 3 22 3 0 116.202 122.977 -6.775 0.863 0.819 C7 C6 #8 C8 22 22 22 3 58.729 60.000 -1.271 0.006 0.171 C7 C6 #8 C9 22 22 3 0 117.405 119.252 -1.847 0.065 0.861 C8 C6 #8 C9 22 22 3 0 117.676 119.252 -1.576 0.047 0.861 C6 C7 #9 C8 22 22 22 3 60.629 60.000 0.629 0.001 0.171 C6 C7 #9 H5 22 22 5 0 118.752 117.875 0.877 0.010 0.583 C6 C7 #9 H6 22 22 5 0 118.582 117.875 0.707 0.006 0.583 C8 C7 #9 H5 22 22 5 0 117.949 117.875 0.074 0.000 0.583 C8 C7 #9 H6 22 22 5 0 117.780 117.875 -0.095 0.000 0.583 H5 C7 #9 H6 5 22 5 0 113.446 114.938 -1.492 0.012 0.242 C6 C8 #10 C7 22 22 22 3 60.642 60.000 0.642 0.002 0.171 C6 C8 #10 H7 22 22 5 0 118.775 117.875 0.900 0.010 0.583 C6 C8 #10 H8 22 22 5 0 118.632 117.875 0.757 0.007 0.583 C7 C8 #10 H7 22 22 5 0 117.462 117.875 -0.413 0.002 0.583 C7 C8 #10 H8 22 22 5 0 117.567 117.875 -0.308 0.001 0.583 H7 C8 #10 H8 5 22 5 0 113.803 114.938 -1.135 0.007 0.242 C6 C9 #11 O3 22 3 7 0 122.098 121.851 0.247 0.001 1.093 C6 C9 #11 C10 22 3 22 0 115.914 115.334 0.580 0.007 0.932 O3 C9 #11 C10 7 3 22 0 121.983 121.851 0.132 0.000 1.093 C1 C10 #13 C9 3 22 3 0 115.691 122.977 -7.286 1.002 0.819 C1 C10 #13 C11 3 22 22 0 118.410 119.252 -0.842 0.013 0.861 C1 C10 #13 C12 3 22 22 0 116.820 119.252 -2.432 0.114 0.861 C9 C10 #13 C11 3 22 22 0 118.411 119.252 -0.841 0.013 0.861 C9 C10 #13 C12 3 22 22 0 116.822 119.252 -2.430 0.113 0.861 C11 C10 #13 C12 22 22 22 3 58.646 60.000 -1.354 0.007 0.171 C10 C11 #14 C12 22 22 22 3 60.686 60.000 0.686 0.002 0.171 C10 C11 #14 H9 22 22 5 0 118.586 117.875 0.711 0.006 0.583 C10 C11 #14 H10 22 22 5 0 118.588 117.875 0.713 0.006 0.583 C12 C11 #14 H9 22 22 5 0 118.087 117.875 0.212 0.001 0.583 C12 C11 #14 H10 22 22 5 0 118.086 117.875 0.211 0.001 0.583 H9 C11 #14 H10 5 22 5 0 113.261 114.938 -1.677 0.015 0.242 C10 C12 #15 C11 22 22 22 3 60.669 60.000 0.669 0.002 0.171 C10 C12 #15 H11 22 22 5 0 118.746 117.875 0.871 0.010 0.583 C10 C12 #15 H12 22 22 5 0 118.745 117.875 0.870 0.010 0.583 C11 C12 #15 H11 22 22 5 0 117.421 117.875 -0.454 0.003 0.583 C11 C12 #15 H12 22 22 5 0 117.422 117.875 -0.453 0.003 0.583 H11 C12 #15 H12 5 22 5 0 113.846 114.938 -1.092 0.006 0.242 TOTAL ANGLE STRAIN ENERGY = 3.7909 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #1 C2 7 3 22 0 122.104 0.253 0.003 0.001 0.300 C2 C1 #1 O1 22 3 7 0 122.104 0.253 0.035 0.007 0.300 O1 C1 #1 C10 7 3 22 0 121.980 0.129 0.003 0.000 0.300 C10 C1 #1 O1 22 3 7 0 121.980 0.129 0.032 0.003 0.300 C2 C1 #1 C10 22 3 22 0 115.911 0.577 0.035 0.015 0.300 C10 C1 #1 C2 22 3 22 0 115.911 0.577 0.032 0.014 0.300 C1 C2 #3 C3 3 22 22 0 117.401 -1.851 0.035 -0.049 0.300 C3 C2 #3 C1 22 22 3 0 117.401 -1.851 0.029 -0.041 0.300 C1 C2 #3 C4 3 22 22 0 117.675 -1.577 0.035 -0.042 0.300 C4 C2 #3 C1 22 22 3 0 117.675 -1.577 0.029 -0.034 0.300 C1 C2 #3 C5 3 22 3 0 116.208 -6.769 0.035 -0.179 0.300 C5 C2 #3 C1 3 22 3 0 116.208 -6.769 0.033 -0.168 0.300 C3 C2 #3 C5 22 22 3 0 118.199 -1.053 0.029 -0.023 0.300 C5 C2 #3 C3 3 22 22 0 118.199 -1.053 0.033 -0.026 0.300 C4 C2 #3 C5 22 22 3 0 116.377 -2.875 0.029 -0.062 0.300 C5 C2 #3 C4 3 22 22 0 116.377 -2.875 0.033 -0.071 0.300 C2 C3 #4 H1 22 22 5 0 118.579 0.704 0.029 0.006 0.108 H1 C3 #4 C2 5 22 22 0 118.579 0.704 0.003 0.001 0.181 C2 C3 #4 H2 22 22 5 0 118.747 0.872 0.029 0.007 0.108 H2 C3 #4 C2 5 22 22 0 118.747 0.872 0.003 0.001 0.181 C4 C3 #4 H1 22 22 5 0 117.781 -0.094 0.000 0.000 0.108 H1 C3 #4 C4 5 22 22 0 117.781 -0.094 0.003 0.000 0.181 C4 C3 #4 H2 22 22 5 0 117.945 0.070 0.000 0.000 0.108 H2 C3 #4 C4 5 22 22 0 117.945 0.070 0.003 0.000 0.181 H1 C3 #4 H2 5 22 5 0 113.454 -1.484 0.003 -0.003 0.254 H2 C3 #4 H1 5 22 5 0 113.454 -1.484 0.003 -0.003 0.254 C2 C4 #5 H3 22 22 5 0 118.776 0.901 0.029 0.007 0.108 H3 C4 #5 C2 5 22 22 0 118.776 0.901 0.003 0.001 0.181 C2 C4 #5 H4 22 22 5 0 118.632 0.757 0.029 0.006 0.108 H4 C4 #5 C2 5 22 22 0 118.632 0.757 0.003 0.001 0.181 C3 C4 #5 H3 22 22 5 0 117.461 -0.414 0.000 0.000 0.108 H3 C4 #5 C3 5 22 22 0 117.461 -0.414 0.003 -0.001 0.181 C3 C4 #5 H4 22 22 5 0 117.558 -0.317 0.000 0.000 0.108 H4 C4 #5 C3 5 22 22 0 117.558 -0.317 0.003 0.000 0.181 H3 C4 #5 H4 5 22 5 0 113.805 -1.133 0.003 -0.002 0.254 H4 C4 #5 H3 5 22 5 0 113.805 -1.133 0.003 -0.002 0.254 C2 C5 #6 O2 22 3 7 0 122.222 0.371 0.033 0.009 0.300 O2 C5 #6 C2 7 3 22 0 122.222 0.371 0.002 0.001 0.300 C2 C5 #6 C6 22 3 22 0 115.537 0.203 0.033 0.005 0.300 C6 C5 #6 C2 22 3 22 0 115.537 0.203 0.033 0.005 0.300 O2 C5 #6 C6 7 3 22 0 122.214 0.363 0.002 0.001 0.300 C6 C5 #6 O2 22 3 7 0 122.214 0.363 0.033 0.009 0.300 C5 C6 #8 C7 3 22 22 0 118.200 -1.052 0.033 -0.026 0.300 C7 C6 #8 C5 22 22 3 0 118.200 -1.052 0.029 -0.023 0.300 C5 C6 #8 C8 3 22 22 0 116.380 -2.872 0.033 -0.071 0.300 C8 C6 #8 C5 22 22 3 0 116.380 -2.872 0.029 -0.062 0.300 C5 C6 #8 C9 3 22 3 0 116.202 -6.775 0.033 -0.169 0.300 C9 C6 #8 C5 3 22 3 0 116.202 -6.775 0.035 -0.180 0.300 C7 C6 #8 C9 22 22 3 0 117.405 -1.847 0.029 -0.040 0.300 C9 C6 #8 C7 3 22 22 0 117.405 -1.847 0.035 -0.049 0.300 C8 C6 #8 C9 22 22 3 0 117.676 -1.576 0.029 -0.034 0.300 C9 C6 #8 C8 3 22 22 0 117.676 -1.576 0.035 -0.042 0.300 C6 C7 #9 H5 22 22 5 0 118.752 0.877 0.029 0.007 0.108 H5 C7 #9 C6 5 22 22 0 118.752 0.877 0.003 0.001 0.181 C6 C7 #9 H6 22 22 5 0 118.582 0.707 0.029 0.006 0.108 H6 C7 #9 C6 5 22 22 0 118.582 0.707 0.003 0.001 0.181 C8 C7 #9 H5 22 22 5 0 117.949 0.074 0.000 0.000 0.108 H5 C7 #9 C8 5 22 22 0 117.949 0.074 0.003 0.000 0.181 C8 C7 #9 H6 22 22 5 0 117.780 -0.095 0.000 0.000 0.108 H6 C7 #9 C8 5 22 22 0 117.780 -0.095 0.003 0.000 0.181 H5 C7 #9 H6 5 22 5 0 113.446 -1.492 0.003 -0.003 0.254 H6 C7 #9 H5 5 22 5 0 113.446 -1.492 0.003 -0.003 0.254 C6 C8 #10 H7 22 22 5 0 118.775 0.900 0.029 0.007 0.108 H7 C8 #10 C6 5 22 22 0 118.775 0.900 0.003 0.001 0.181 C6 C8 #10 H8 22 22 5 0 118.632 0.757 0.029 0.006 0.108 H8 C8 #10 C6 5 22 22 0 118.632 0.757 0.003 0.001 0.181 C7 C8 #10 H7 22 22 5 0 117.462 -0.413 0.000 0.000 0.108 H7 C8 #10 C7 5 22 22 0 117.462 -0.413 0.003 -0.001 0.181 C7 C8 #10 H8 22 22 5 0 117.567 -0.308 0.000 0.000 0.108 H8 C8 #10 C7 5 22 22 0 117.567 -0.308 0.003 0.000 0.181 H7 C8 #10 H8 5 22 5 0 113.803 -1.135 0.003 -0.002 0.254 H8 C8 #10 H7 5 22 5 0 113.803 -1.135 0.003 -0.002 0.254 C6 C9 #11 O3 22 3 7 0 122.098 0.247 0.035 0.007 0.300 O3 C9 #11 C6 7 3 22 0 122.098 0.247 0.003 0.001 0.300 C6 C9 #11 C10 22 3 22 0 115.914 0.580 0.035 0.015 0.300 C10 C9 #11 C6 22 3 22 0 115.914 0.580 0.032 0.014 0.300 O3 C9 #11 C10 7 3 22 0 121.983 0.132 0.003 0.000 0.300 C10 C9 #11 O3 22 3 7 0 121.983 0.132 0.032 0.003 0.300 C1 C10 #13 C9 3 22 3 0 115.691 -7.286 0.032 -0.176 0.300 C9 C10 #13 C1 3 22 3 0 115.691 -7.286 0.032 -0.175 0.300 C1 C10 #13 C11 3 22 22 0 118.410 -0.842 0.032 -0.020 0.300 C11 C10 #13 C1 22 22 3 0 118.410 -0.842 0.029 -0.018 0.300 C1 C10 #13 C12 3 22 22 0 116.820 -2.432 0.032 -0.059 0.300 C12 C10 #13 C1 22 22 3 0 116.820 -2.432 0.029 -0.054 0.300 C9 C10 #13 C11 3 22 22 0 118.411 -0.841 0.032 -0.020 0.300 C11 C10 #13 C9 22 22 3 0 118.411 -0.841 0.029 -0.018 0.300 C9 C10 #13 C12 3 22 22 0 116.822 -2.430 0.032 -0.058 0.300 C12 C10 #13 C9 22 22 3 0 116.822 -2.430 0.029 -0.053 0.300 C10 C11 #14 H9 22 22 5 0 118.586 0.711 0.029 0.006 0.108 H9 C11 #14 C10 5 22 22 0 118.586 0.711 0.003 0.001 0.181 C10 C11 #14 H10 22 22 5 0 118.588 0.713 0.029 0.006 0.108 H10 C11 #14 C10 5 22 22 0 118.588 0.713 0.003 0.001 0.181 C12 C11 #14 H9 22 22 5 0 118.087 0.212 -0.002 0.000 0.108 H9 C11 #14 C12 5 22 22 0 118.087 0.212 0.003 0.000 0.181 C12 C11 #14 H10 22 22 5 0 118.086 0.211 -0.002 0.000 0.108 H10 C11 #14 C12 5 22 22 0 118.086 0.211 0.003 0.000 0.181 H9 C11 #14 H10 5 22 5 0 113.261 -1.677 0.003 -0.004 0.254 H10 C11 #14 H9 5 22 5 0 113.261 -1.677 0.003 -0.004 0.254 C10 C12 #15 H11 22 22 5 0 118.746 0.871 0.029 0.007 0.108 H11 C12 #15 C10 5 22 22 0 118.746 0.871 0.003 0.001 0.181 C10 C12 #15 H12 22 22 5 0 118.745 0.870 0.029 0.007 0.108 H12 C12 #15 C10 5 22 22 0 118.745 0.870 0.003 0.001 0.181 C11 C12 #15 H11 22 22 5 0 117.421 -0.454 -0.002 0.000 0.108 H11 C12 #15 C11 5 22 22 0 117.421 -0.454 0.003 -0.001 0.181 C11 C12 #15 H12 22 22 5 0 117.422 -0.453 -0.002 0.000 0.108 H12 C12 #15 C11 5 22 22 0 117.422 -0.453 0.003 -0.001 0.181 H11 C12 #15 H12 5 22 5 0 113.846 -1.092 0.003 -0.002 0.254 H12 C12 #15 H11 5 22 5 0 113.846 -1.092 0.003 -0.002 0.254 TOTAL STRETCH-BEND STRAIN ENERGY = -1.8814 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 C10 #13 7 3 22 22 0.686 0.001 0.130 O1 C1 C10 C2 #3 7 3 22 22 -0.685 0.001 0.130 C2 C1 C10 O1 #2 22 3 22 7 0.646 0.001 0.130 C2 C5 O2 C6 #8 22 3 7 22 -1.670 0.008 0.130 C2 C5 C6 O2 #7 22 3 22 7 1.566 0.007 0.130 O2 C5 C6 C2 #3 7 3 22 22 -1.670 0.008 0.130 C6 C9 O3 C10 #13 22 3 7 22 0.686 0.001 0.130 C6 C9 C10 O3 #12 22 3 22 7 -0.647 0.001 0.130 O3 C9 C10 C6 #8 7 3 22 22 0.686 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0306 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #3 C3 #4 C4 3 22 22 22 0 107.292 0.211 0.000 0.000 0.236 C1 C2 #3 C3 #4 H1 3 22 22 5 0 -0.312 0.236 0.000 0.000 0.236 C1 C2 #3 C3 #4 H2 3 22 22 5 0 -144.975 0.149 0.000 0.000 0.236 C1 C2 #3 C4 #5 C3 3 22 22 22 0 -106.827 0.209 0.000 0.000 0.236 C1 C2 #3 C4 #5 H3 3 22 22 5 0 146.031 0.142 0.000 0.000 0.236 C1 C2 #3 C4 #5 H4 3 22 22 5 0 0.495 0.236 0.000 0.000 0.236 C1 C2 #3 C5 #6 O2 3 22 3 7 0 143.148 0.414 0.000 0.400 0.400 C1 C2 #3 C5 #6 C6 3 22 3 22 0 -38.703 0.000 0.000 0.000 0.000 C1 C10 #13 C9 #11 C6 3 22 3 22 0 -39.369 0.000 0.000 0.000 0.000 C1 C10 #13 C9 #11 O3 3 22 3 7 0 141.394 0.443 0.000 0.400 0.400 C1 C10 #13 C11 #14 C12 3 22 22 22 0 105.730 0.205 0.000 0.000 0.236 C1 C10 #13 C11 #14 H9 3 22 22 5 0 -146.275 0.141 0.000 0.000 0.236 C1 C10 #13 C11 #14 H10 3 22 22 5 0 -2.264 0.235 0.000 0.000 0.236 C1 C10 #13 C12 #15 C11 3 22 22 22 0 -108.436 0.215 0.000 0.000 0.236 C1 C10 #13 C12 #15 H11 3 22 22 5 0 -1.322 0.236 0.000 0.000 0.236 C1 C10 #13 C12 #15 H12 3 22 22 5 0 144.447 0.152 0.000 0.000 0.236 O1 C1 #1 C2 #3 C3 7 3 22 22 0 -31.448 0.294 0.000 0.400 0.400 O1 C1 #1 C2 #3 C4 7 3 22 22 0 35.699 0.277 0.000 0.400 0.400 O1 C1 #1 C2 #3 C5 7 3 22 3 0 -179.485 0.000 0.000 0.400 0.400 O1 C1 #1 C10 #13 C9 7 3 22 3 0 -141.393 0.443 0.000 0.400 0.400 O1 C1 #1 C10 #13 C11 7 3 22 22 0 7.981 0.391 0.000 0.400 0.400 O1 C1 #1 C10 #13 C12 7 3 22 22 0 75.064 0.432 0.000 0.400 0.400 C2 C1 #1 C10 #13 C9 22 3 22 3 0 39.369 0.000 0.000 0.000 0.000 C2 C1 #1 C10 #13 C11 22 3 22 22 0 -171.257 0.000 0.000 0.000 0.000 C2 C1 #1 C10 #13 C12 22 3 22 22 0 -104.174 0.000 0.000 0.000 0.000 C2 C3 #4 C4 #5 H3 22 22 22 5 0 109.279 0.218 0.000 0.000 0.236 C2 C3 #4 C4 #5 H4 22 22 22 5 0 -109.065 0.217 0.000 0.000 0.236 C2 C4 #5 C3 #4 H1 22 22 22 5 0 108.899 0.217 0.000 0.000 0.236 C2 C4 #5 C3 #4 H2 22 22 22 5 0 -109.035 0.217 0.000 0.000 0.236 C2 C5 #6 C6 #8 C7 22 3 22 22 0 -173.524 0.000 0.000 0.000 0.000 C2 C5 #6 C6 #8 C8 22 3 22 22 0 -106.574 0.000 0.000 0.000 0.000 C2 C5 #6 C6 #8 C9 22 3 22 3 0 38.702 0.000 0.000 0.000 0.000 C3 C2 #3 C1 #1 C10 22 22 3 22 0 147.789 0.000 0.000 0.000 0.000 C3 C2 #3 C4 #5 H3 22 22 22 5 0 -107.142 0.210 0.000 0.000 0.236 C3 C2 #3 C4 #5 H4 22 22 22 5 0 107.321 0.211 0.000 0.000 0.236 C3 C2 #3 C5 #6 O2 22 22 3 7 0 -4.625 0.397 0.000 0.400 0.400 C3 C2 #3 C5 #6 C6 22 22 3 22 0 173.523 0.000 0.000 0.000 0.000 C3 C4 #5 C2 #3 C5 22 22 22 3 0 108.416 0.215 0.000 0.000 0.236 C4 C2 #3 C1 #1 C10 22 22 3 22 0 -145.064 0.000 0.000 0.000 0.000 C4 C2 #3 C3 #4 H1 22 22 22 5 0 -107.604 0.212 0.000 0.000 0.236 C4 C2 #3 C3 #4 H2 22 22 22 5 0 107.732 0.212 0.000 0.000 0.236 C4 C2 #3 C5 #6 O2 22 22 3 7 0 -71.573 0.396 0.000 0.400 0.400 C4 C2 #3 C5 #6 C6 22 22 3 22 0 106.576 0.000 0.000 0.000 0.000 C4 C3 #4 C2 #3 C5 22 22 22 3 0 -105.317 0.203 0.000 0.000 0.236 C5 C2 #3 C1 #1 C10 3 22 3 22 0 -0.248 0.000 0.000 0.000 0.000 C5 C2 #3 C3 #4 H1 3 22 22 5 0 147.079 0.136 0.000 0.000 0.236 C5 C2 #3 C3 #4 H2 3 22 22 5 0 2.416 0.235 0.000 0.000 0.236 C5 C2 #3 C4 #5 H3 3 22 22 5 0 1.274 0.236 0.000 0.000 0.236 C5 C2 #3 C4 #5 H4 3 22 22 5 0 -144.263 0.153 0.000 0.000 0.236 C5 C6 #8 C7 #9 C8 3 22 22 22 0 105.320 0.203 0.000 0.000 0.236 C5 C6 #8 C7 #9 H5 3 22 22 5 0 -2.418 0.235 0.000 0.000 0.236 C5 C6 #8 C7 #9 H6 3 22 22 5 0 -147.076 0.136 0.000 0.000 0.236 C5 C6 #8 C8 #10 C7 3 22 22 22 0 -108.417 0.215 0.000 0.000 0.236 C5 C6 #8 C8 #10 H7 3 22 22 5 0 -1.275 0.236 0.000 0.000 0.236 C5 C6 #8 C8 #10 H8 3 22 22 5 0 144.254 0.153 0.000 0.000 0.236 C5 C6 #8 C9 #11 O3 3 22 3 7 0 179.487 0.000 0.000 0.400 0.400 C5 C6 #8 C9 #11 C10 3 22 3 22 0 0.250 0.000 0.000 0.000 0.000 O2 C5 #6 C6 #8 C7 7 3 22 22 0 4.625 0.397 0.000 0.400 0.400 O2 C5 #6 C6 #8 C8 7 3 22 22 0 71.575 0.396 0.000 0.400 0.400 O2 C5 #6 C6 #8 C9 7 3 22 3 0 -143.149 0.414 0.000 0.400 0.400 C6 C7 #9 C8 #10 H7 22 22 22 5 0 -109.274 0.218 0.000 0.000 0.236 C6 C7 #9 C8 #10 H8 22 22 22 5 0 109.059 0.217 0.000 0.000 0.236 C6 C8 #10 C7 #9 H5 22 22 22 5 0 109.040 0.217 0.000 0.000 0.236 C6 C8 #10 C7 #9 H6 22 22 22 5 0 -108.905 0.217 0.000 0.000 0.236 C6 C9 #11 C10 #13 C11 22 3 22 22 0 171.258 0.000 0.000 0.000 0.000 C6 C9 #11 C10 #13 C12 22 3 22 22 0 104.174 0.000 0.000 0.000 0.000 C7 C6 #8 C8 #10 H7 22 22 22 5 0 107.142 0.210 0.000 0.000 0.236 C7 C6 #8 C8 #10 H8 22 22 22 5 0 -107.329 0.211 0.000 0.000 0.236 C7 C6 #8 C9 #11 O3 22 22 3 7 0 31.450 0.294 0.000 0.400 0.400 C7 C6 #8 C9 #11 C10 22 22 3 22 0 -147.786 0.000 0.000 0.000 0.000 C7 C8 #10 C6 #8 C9 22 22 22 3 0 106.831 0.209 0.000 0.000 0.236 C8 C6 #8 C7 #9 H5 22 22 22 5 0 -107.738 0.213 0.000 0.000 0.236 C8 C6 #8 C7 #9 H6 22 22 22 5 0 107.604 0.212 0.000 0.000 0.236 C8 C6 #8 C9 #11 O3 22 22 3 7 0 -35.699 0.277 0.000 0.400 0.400 C8 C6 #8 C9 #11 C10 22 22 3 22 0 145.064 0.000 0.000 0.000 0.000 C8 C7 #9 C6 #8 C9 22 22 22 3 0 -107.292 0.211 0.000 0.000 0.236 C9 C6 #8 C7 #9 H5 3 22 22 5 0 144.970 0.149 0.000 0.000 0.236 C9 C6 #8 C7 #9 H6 3 22 22 5 0 0.311 0.236 0.000 0.000 0.236 C9 C6 #8 C8 #10 H7 3 22 22 5 0 -146.027 0.142 0.000 0.000 0.236 C9 C6 #8 C8 #10 H8 3 22 22 5 0 -0.498 0.236 0.000 0.000 0.236 C9 C10 #13 C11 #14 C12 3 22 22 22 0 -105.732 0.205 0.000 0.000 0.236 C9 C10 #13 C11 #14 H9 3 22 22 5 0 2.263 0.235 0.000 0.000 0.236 C9 C10 #13 C11 #14 H10 3 22 22 5 0 146.274 0.141 0.000 0.000 0.236 C9 C10 #13 C12 #15 C11 3 22 22 22 0 108.436 0.215 0.000 0.000 0.236 C9 C10 #13 C12 #15 H11 3 22 22 5 0 -144.449 0.152 0.000 0.000 0.236 C9 C10 #13 C12 #15 H12 3 22 22 5 0 1.320 0.236 0.000 0.000 0.236 O3 C9 #11 C10 #13 C11 7 3 22 22 0 -7.980 0.391 0.000 0.400 0.400 O3 C9 #11 C10 #13 C12 7 3 22 22 0 -75.064 0.432 0.000 0.400 0.400 C10 C11 #14 C12 #15 H11 22 22 22 5 0 -109.266 0.218 0.000 0.000 0.236 C10 C11 #14 C12 #15 H12 22 22 22 5 0 109.264 0.218 0.000 0.000 0.236 C10 C12 #15 C11 #14 H9 22 22 22 5 0 -108.805 0.216 0.000 0.000 0.236 C10 C12 #15 C11 #14 H10 22 22 22 5 0 108.807 0.216 0.000 0.000 0.236 C11 C10 #13 C12 #15 H11 22 22 22 5 0 107.114 0.210 0.000 0.000 0.236 C11 C10 #13 C12 #15 H12 22 22 22 5 0 -107.116 0.210 0.000 0.000 0.236 C12 C10 #13 C11 #14 H9 22 22 22 5 0 107.995 0.213 0.000 0.000 0.236 C12 C10 #13 C11 #14 H10 22 22 22 5 0 -107.994 0.213 0.000 0.000 0.236 H1 C3 #4 C4 #5 H3 5 22 22 5 0 -141.822 0.167 0.000 0.000 0.236 H1 C3 #4 C4 #5 H4 5 22 22 5 0 -0.165 0.236 0.000 0.000 0.236 H2 C3 #4 C4 #5 H3 5 22 22 5 0 0.244 0.236 0.000 0.000 0.236 H2 C3 #4 C4 #5 H4 5 22 22 5 0 141.901 0.167 0.000 0.000 0.236 H5 C7 #9 C8 #10 H7 5 22 22 5 0 -0.234 0.236 0.000 0.000 0.236 H5 C7 #9 C8 #10 H8 5 22 22 5 0 -141.901 0.167 0.000 0.000 0.236 H6 C7 #9 C8 #10 H7 5 22 22 5 0 141.821 0.167 0.000 0.000 0.236 H6 C7 #9 C8 #10 H8 5 22 22 5 0 0.153 0.236 0.000 0.000 0.236 H9 C11 #14 C12 #15 H11 5 22 22 5 0 141.929 0.166 0.000 0.000 0.236 H9 C11 #14 C12 #15 H12 5 22 22 5 0 0.459 0.236 0.000 0.000 0.236 H10 C11 #14 C12 #15 H11 5 22 22 5 0 -0.459 0.236 0.000 0.000 0.236 H10 C11 #14 C12 #15 H12 5 22 22 5 0 -141.929 0.166 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 20.7345 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 43.203 12.889 37.869 -24.979 30.314 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 O1 #2 2.943 0.594 1.255 -0.660 9.485 3.776 0.066 C4 #5 O1 #2 2.968 0.521 1.147 -0.626 9.407 3.776 0.066 C5 #6 O1 #2 3.685 -0.064 0.089 -0.154 -21.663 3.776 0.066 O2 #7 C1 #1 3.609 -0.060 0.116 -0.176 -22.112 3.776 0.066 O2 #7 C3 #4 2.891 0.772 1.512 -0.741 9.653 3.776 0.066 O2 #7 C4 #5 3.171 0.143 0.552 -0.409 8.815 3.776 0.066 C6 #8 C1 #1 2.945 1.270 2.228 -0.958 0.000 3.984 0.068 C6 #8 O1 #2 4.135 -0.052 0.020 -0.072 0.000 3.776 0.066 C6 #8 C3 #4 3.933 -0.068 0.080 -0.147 0.000 3.984 0.068 C6 #8 C4 #5 3.567 -0.010 0.269 -0.279 0.000 3.984 0.068 C7 #9 C1 #1 4.453 -0.049 0.016 -0.065 -8.406 3.984 0.068 C7 #9 C2 #3 3.933 -0.068 0.080 -0.147 0.000 3.984 0.068 C7 #9 O2 #7 2.891 0.772 1.513 -0.741 9.654 3.776 0.066 C8 #10 C1 #1 4.136 -0.064 0.042 -0.106 -9.044 3.984 0.068 C8 #10 C2 #3 3.567 -0.010 0.268 -0.279 0.000 3.984 0.068 C8 #10 C4 #5 4.099 -0.066 0.047 -0.112 3.201 3.984 0.068 C8 #10 O2 #7 3.171 0.143 0.552 -0.409 8.815 3.776 0.066 C9 #11 O1 #2 3.591 -0.058 0.124 -0.182 -22.222 3.776 0.066 C9 #11 C2 #3 2.945 1.271 2.228 -0.958 0.000 3.984 0.068 C9 #11 C3 #4 4.454 -0.049 0.016 -0.065 -8.406 3.984 0.068 C9 #11 C4 #5 4.136 -0.064 0.042 -0.106 -9.044 3.984 0.068 C9 #11 O2 #7 3.610 -0.060 0.116 -0.176 -22.112 3.776 0.066 O3 #12 C1 #1 3.591 -0.058 0.124 -0.182 -22.222 3.776 0.066 O3 #12 C2 #3 4.135 -0.052 0.020 -0.072 0.000 3.776 0.066 O3 #12 C5 #6 3.685 -0.064 0.089 -0.154 -21.663 3.776 0.066 O3 #12 C7 #9 2.943 0.594 1.255 -0.661 9.485 3.776 0.066 O3 #12 C8 #10 2.968 0.521 1.147 -0.626 9.407 3.776 0.066 C10 #13 C3 #4 3.861 -0.065 0.101 -0.166 0.000 3.984 0.068 C10 #13 C4 #5 3.851 -0.065 0.104 -0.169 0.000 3.984 0.068 C10 #13 C5 #6 2.816 2.156 3.432 -1.275 0.000 3.984 0.068 C10 #13 O2 #7 3.902 -0.063 0.043 -0.106 0.000 3.776 0.066 C10 #13 C7 #9 3.861 -0.065 0.101 -0.166 0.000 3.984 0.068 C10 #13 C8 #10 3.851 -0.065 0.104 -0.169 0.000 3.984 0.068 C11 #14 O1 #2 2.893 0.763 1.500 -0.737 9.646 3.776 0.066 C11 #14 C2 #3 3.937 -0.068 0.079 -0.146 0.000 3.984 0.068 C11 #14 C5 #6 4.334 -0.055 0.023 -0.078 -8.635 3.984 0.068 C11 #14 C6 #8 3.937 -0.068 0.079 -0.146 0.000 3.984 0.068 C11 #14 O3 #12 2.893 0.763 1.501 -0.737 9.646 3.776 0.066 C12 #15 O1 #2 3.201 0.111 0.495 -0.384 8.733 3.776 0.066 C12 #15 C2 #3 3.558 -0.007 0.277 -0.283 0.000 3.984 0.068 C12 #15 C3 #4 4.598 -0.042 0.010 -0.053 2.858 3.984 0.068 C12 #15 C5 #6 3.697 -0.047 0.173 -0.221 -10.102 3.984 0.068 C12 #15 C6 #8 3.558 -0.007 0.277 -0.283 0.000 3.984 0.068 C12 #15 C7 #9 4.598 -0.042 0.010 -0.053 2.858 3.984 0.068 C12 #15 O3 #12 3.201 0.111 0.495 -0.384 8.733 3.776 0.066 H1 #16 C1 #1 2.764 0.353 0.676 -0.323 5.045 3.633 0.027 H1 #16 O1 #2 2.689 0.137 0.400 -0.263 -6.912 3.280 0.036 H1 #16 C5 #6 3.515 -0.026 0.042 -0.068 3.982 3.633 0.027 H2 #17 C1 #1 3.502 -0.026 0.044 -0.070 3.997 3.633 0.027 H2 #17 C5 #6 2.783 0.321 0.630 -0.309 5.011 3.633 0.027 H2 #17 O2 #7 2.589 0.268 0.604 -0.335 -7.171 3.280 0.036 H3 #18 C1 #1 3.509 -0.026 0.043 -0.069 3.989 3.633 0.027 H3 #18 C5 #6 2.744 0.390 0.728 -0.338 5.081 3.633 0.027 H3 #18 O2 #7 3.088 -0.030 0.077 -0.107 -6.031 3.280 0.036 H3 #18 C6 #8 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027 H3 #18 C8 #10 3.858 -0.024 0.013 -0.037 -1.700 3.633 0.027 H3 #18 H1 #16 3.094 -0.020 0.013 -0.033 0.792 2.970 0.022 H3 #18 H2 #17 2.507 0.041 0.171 -0.130 0.974 2.970 0.022 H4 #19 C1 #1 2.770 0.342 0.660 -0.318 5.033 3.633 0.027 H4 #19 O1 #2 2.734 0.095 0.331 -0.236 -6.798 3.280 0.036 H4 #19 C5 #6 3.485 -0.026 0.046 -0.072 4.016 3.633 0.027 H4 #19 H1 #16 2.507 0.041 0.171 -0.130 0.974 2.970 0.022 H4 #19 H2 #17 3.097 -0.020 0.013 -0.033 0.791 2.970 0.022 H5 #20 C5 #6 2.783 0.321 0.630 -0.309 5.011 3.633 0.027 H5 #20 O2 #7 2.589 0.268 0.604 -0.335 -7.172 3.280 0.036 H5 #20 C9 #11 3.502 -0.026 0.044 -0.070 3.996 3.633 0.027 H6 #21 C5 #6 3.515 -0.026 0.042 -0.068 3.982 3.633 0.027 H6 #21 C9 #11 2.764 0.353 0.676 -0.323 5.045 3.633 0.027 H6 #21 O3 #12 2.689 0.137 0.400 -0.263 -6.912 3.280 0.036 H7 #22 C2 #3 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027 H7 #22 C4 #5 3.858 -0.024 0.013 -0.037 -1.700 3.633 0.027 H7 #22 C5 #6 2.744 0.390 0.728 -0.338 5.081 3.633 0.027 H7 #22 O2 #7 3.088 -0.030 0.077 -0.107 -6.031 3.280 0.036 H7 #22 C9 #11 3.509 -0.026 0.043 -0.069 3.989 3.633 0.027 H7 #22 H5 #20 2.507 0.041 0.171 -0.130 0.974 2.970 0.022 H7 #22 H6 #21 3.094 -0.020 0.013 -0.033 0.792 2.970 0.022 H8 #23 C5 #6 3.485 -0.026 0.046 -0.072 4.016 3.633 0.027 H8 #23 C9 #11 2.770 0.342 0.660 -0.318 5.033 3.633 0.027 H8 #23 O3 #12 2.734 0.095 0.331 -0.236 -6.798 3.280 0.036 H8 #23 H5 #20 3.097 -0.020 0.013 -0.033 0.791 2.970 0.022 H8 #23 H6 #21 2.507 0.041 0.171 -0.130 0.974 2.970 0.022 H9 #24 C1 #1 3.513 -0.026 0.042 -0.068 3.984 3.633 0.027 H9 #24 C9 #11 2.784 0.320 0.628 -0.308 5.010 3.633 0.027 H9 #24 O3 #12 2.592 0.264 0.597 -0.333 -7.164 3.280 0.036 H10 #25 C1 #1 2.784 0.320 0.628 -0.308 5.010 3.633 0.027 H10 #25 O1 #2 2.592 0.264 0.597 -0.333 -7.164 3.280 0.036 H10 #25 C9 #11 3.513 -0.026 0.042 -0.068 3.984 3.633 0.027 H11 #26 C1 #1 2.753 0.373 0.705 -0.331 5.065 3.633 0.027 H11 #26 O1 #2 3.141 -0.033 0.063 -0.096 -5.932 3.280 0.036 H11 #26 C2 #3 3.666 -0.027 0.024 -0.052 0.000 3.633 0.027 H11 #26 C9 #11 3.491 -0.026 0.046 -0.071 4.009 3.633 0.027 H11 #26 H9 #24 3.096 -0.020 0.013 -0.033 0.792 2.970 0.022 H11 #26 H10 #25 2.507 0.041 0.171 -0.130 0.974 2.970 0.022 H12 #27 C1 #1 3.491 -0.026 0.046 -0.071 4.009 3.633 0.027 H12 #27 C6 #8 3.666 -0.027 0.024 -0.052 0.000 3.633 0.027 H12 #27 C9 #11 2.753 0.374 0.705 -0.331 5.065 3.633 0.027 H12 #27 O3 #12 3.141 -0.033 0.063 -0.096 -5.932 3.280 0.036 H12 #27 H9 #24 2.507 0.041 0.171 -0.130 0.974 2.970 0.022 H12 #27 H10 #25 3.096 -0.020 0.013 -0.033 0.792 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: GUANIDINIUM HYDROGEN MALEATE (FORM II) 981051409 New Structure Name/Conformational Index: DEBMOM01 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CO O2 #2 OC=O O3 #3 O2CM O4 #4 O2CM C1 #5 COO C2 #6 C=C C3 #7 C=C C4 #8 CO2M H1 #9 HOCO H2 #10 HC H3 #11 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 O3 #3 32 O4 #4 32 C1 #5 3 C2 #6 2 C3 #7 2 C4 #8 41 H1 #9 24 H2 #10 5 H3 #11 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 -0.500 O4 #4 -0.500 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.650 O3 #3 -0.900 O4 #4 -0.900 C1 #5 0.706 C2 #6 -0.136 C3 #7 -0.400 C4 #8 1.050 H1 #9 0.500 H2 #10 0.150 H3 #11 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -62.78119 Bond Stretching 0.59379 Angle Bending 13.17230 Out-of-Plane Bending 0.00000 Stretch-Bend -0.11451 Bond Torsion Rotatable Bonds 0.37100 Ring Bonds 0.00000 Total Torsion 0.37100 Nonbonded vdW Repulsion 25.54376 vdW Attraction -10.35188 Net vdW 15.19187 Electrostatic -91.99565 RMS gradient = 3.42E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #5 7 3 0 1.228 1.222 0.006 0.029 12.950 O2 #2 C1 #5 6 3 0 1.338 1.355 -0.017 0.127 5.801 O2 #2 H1 #9 6 24 0 1.004 0.981 0.023 0.268 7.403 O3 #3 C4 #8 32 41 0 1.263 1.261 0.002 0.003 9.756 O4 #4 C4 #8 32 41 0 1.257 1.261 -0.004 0.009 9.756 C1 #5 C2 #6 3 2 1 1.480 1.468 0.012 0.043 4.565 C2 #6 C3 #7 2 2 0 1.341 1.333 0.008 0.046 9.505 C2 #6 H2 #10 2 5 0 1.088 1.083 0.005 0.010 5.170 C3 #7 C4 #8 2 41 0 1.517 1.505 0.012 0.040 3.746 C3 #7 H3 #11 2 5 0 1.090 1.083 0.007 0.018 5.170 TOTAL BOND STRAIN ENERGY = 0.5938 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O2 #2 H1 3 6 24 0 113.249 111.948 1.301 0.021 0.583 O1 C1 #5 O2 7 3 6 0 121.833 124.425 -2.592 0.173 1.155 O1 C1 #5 C2 7 3 2 1 119.554 122.623 -3.069 0.197 0.936 O2 C1 #5 C2 6 3 2 1 118.613 106.510 12.103 2.740 0.932 C1 C2 #6 C3 3 2 2 1 133.767 111.297 22.470 5.086 0.545 C1 C2 #6 H2 3 2 5 1 110.008 117.291 -7.283 0.595 0.487 C3 C2 #6 H2 2 2 5 0 116.224 121.004 -4.780 0.277 0.535 C2 C3 #7 C4 2 2 41 0 129.753 110.442 19.311 3.056 0.432 C2 C3 #7 H3 2 2 5 0 117.736 121.004 -3.268 0.128 0.535 C4 C3 #7 H3 41 2 5 0 112.511 123.706 -11.195 0.871 0.294 O3 C4 #8 O4 32 41 32 0 130.443 130.600 -0.157 0.001 1.181 O3 C4 #8 C3 32 41 2 0 114.785 115.461 -0.676 0.013 1.309 O4 C4 #8 C3 32 41 2 0 114.772 115.461 -0.689 0.014 1.309 TOTAL ANGLE STRAIN ENERGY = 13.1723 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O2 #2 H1 3 6 24 0 113.249 1.301 -0.017 -0.012 0.215 H1 O2 #2 C1 24 6 3 0 113.249 1.301 0.023 0.005 0.064 O1 C1 #5 O2 7 3 6 0 121.833 -2.592 0.006 -0.021 0.578 O2 C1 #5 O1 6 3 7 0 121.833 -2.592 -0.017 0.055 0.494 O1 C1 #5 C2 7 3 2 1 119.554 -3.069 0.006 -0.034 0.794 C2 C1 #5 O1 2 3 7 1 119.554 -3.069 0.012 -0.019 0.214 O2 C1 #5 C2 6 3 2 1 118.613 12.103 -0.017 -0.247 0.473 C2 C1 #5 O2 2 3 6 1 118.613 12.103 0.012 0.151 0.429 C1 C2 #6 C3 3 2 2 2 133.767 22.470 0.012 0.073 0.112 C3 C2 #6 C1 2 2 3 2 133.767 22.470 0.008 0.072 0.155 C1 C2 #6 H2 3 2 5 1 110.008 -7.283 0.012 -0.056 0.264 H2 C2 #6 C1 5 2 3 1 110.008 -7.283 0.005 -0.015 0.156 C3 C2 #6 H2 2 2 5 0 116.224 -4.780 0.008 -0.021 0.207 H2 C2 #6 C3 5 2 2 0 116.224 -4.780 0.005 -0.010 0.157 C2 C3 #7 C4 2 2 41 0 129.753 19.311 0.008 0.077 0.191 C4 C3 #7 C2 41 2 2 0 129.753 19.311 0.012 -0.028 -0.047 C2 C3 #7 H3 2 2 5 0 117.736 -3.268 0.008 -0.014 0.207 H3 C3 #7 C2 5 2 2 0 117.736 -3.268 0.007 -0.009 0.157 C4 C3 #7 H3 41 2 5 0 112.511 -11.195 0.012 -0.002 0.005 H3 C3 #7 C4 5 2 41 0 112.511 -11.195 0.007 -0.037 0.191 O3 C4 #8 O4 32 41 32 0 130.443 -0.157 0.002 -0.001 0.652 O4 C4 #8 O3 32 41 32 0 130.443 -0.157 -0.004 0.001 0.652 O3 C4 #8 C3 32 41 2 0 114.785 -0.676 0.002 -0.004 0.969 C3 C4 #8 O3 2 41 32 0 114.785 -0.676 0.012 -0.012 0.594 O4 C4 #8 C3 32 41 2 0 114.772 -0.689 -0.004 0.006 0.969 C3 C4 #8 O4 2 41 32 0 114.772 -0.689 0.012 -0.013 0.594 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1145 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 C2 #6 7 3 6 2 0.000 0.000 0.127 O1 C1 C2 O2 #2 7 3 2 6 0.000 0.000 0.127 O2 C1 C2 O1 #1 6 3 2 7 0.000 0.000 0.127 C1 C2 C3 H2 #10 3 2 2 5 0.000 0.000 0.012 C1 C2 H2 C3 #7 3 2 5 2 0.000 0.000 0.012 C3 C2 H2 C1 #5 2 2 5 3 0.000 0.000 0.012 C2 C3 C4 H3 #11 2 2 41 5 0.000 0.000 0.008 C2 C3 H3 C4 #8 2 2 5 41 0.000 0.000 0.008 C4 C3 H3 C2 #6 41 2 5 2 0.000 0.000 0.008 O3 C4 O4 C3 #7 32 41 32 2 0.000 0.000 0.161 O3 C4 C3 O4 #4 32 41 2 32 0.000 0.000 0.161 O4 C4 C3 O3 #3 32 41 2 32 0.000 0.000 0.161 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #5 O2 #2 H1 7 3 6 24 0 179.997 0.000 1.662 6.152 -0.058 O1 C1 #5 C2 #6 C3 7 3 2 2 1 -179.999 0.000 0.362 1.978 0.000 O1 C1 #5 C2 #6 H2 7 3 2 5 1 0.004 0.000 0.000 2.046 0.000 O2 C1 #5 C2 #6 C3 6 3 2 2 1 -0.003 -0.143 -0.143 1.466 0.000 O2 C1 #5 C2 #6 H2 6 3 2 5 1 -179.999 0.000 0.359 1.539 0.194 O3 C4 #8 C3 #7 C2 32 41 2 2 0 -0.005 0.000 0.000 1.235 0.000 O3 C4 #8 C3 #7 H3 32 41 2 5 0 179.995 0.000 0.000 1.231 0.000 O4 C4 #8 C3 #7 C2 32 41 2 2 0 179.999 0.000 0.000 1.235 0.000 O4 C4 #8 C3 #7 H3 32 41 2 5 0 -0.001 0.000 0.000 1.231 0.000 C1 C2 #6 C3 #7 C4 3 2 2 41 0 0.004 0.000 0.000 12.000 0.000 C1 C2 #6 C3 #7 H3 3 2 2 5 0 -179.996 0.000 0.000 12.000 0.000 C2 C1 #5 O2 #2 H1 2 3 6 24 2 0.000 0.514 0.256 4.519 0.258 C4 C3 #7 C2 #6 H2 41 2 2 5 0 -179.999 0.000 0.000 12.000 0.000 H2 C2 #6 C3 #7 H3 5 2 2 5 0 0.001 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.3710 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -76.433 15.192 25.544 -10.352 -91.996 0.371 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O2 #2 2.387 4.544 6.654 -2.109 79.703 3.590 0.076 C1 #5 O3 #3 3.054 0.415 1.001 -0.586 -67.930 3.823 0.068 C2 #6 O3 #3 2.907 1.297 2.241 -0.943 10.279 3.955 0.064 C2 #6 O4 #4 3.625 -0.035 0.192 -0.227 8.270 3.955 0.064 C3 #7 O1 #1 3.637 -0.043 0.154 -0.197 15.403 3.916 0.061 C3 #7 O2 #2 3.055 0.604 1.252 -0.648 20.855 3.936 0.063 C4 #8 O2 #2 3.158 0.188 0.635 -0.447 -70.655 3.799 0.067 C4 #8 C1 #5 3.336 0.159 0.588 -0.430 54.487 3.984 0.068 H1 #9 O3 #3 1.395 4.743 6.281 -1.538 -103.449 2.494 0.019 H1 #9 C2 #6 2.472 0.729 1.225 -0.495 -6.697 3.403 0.031 H1 #9 C3 #7 2.624 0.333 0.670 -0.338 -24.835 3.403 0.031 H1 #9 C4 #8 2.314 1.131 1.777 -0.646 73.739 3.299 0.033 H2 #10 O1 #1 2.458 0.570 1.038 -0.468 -8.491 3.280 0.036 H2 #10 O2 #2 3.323 -0.035 0.036 -0.071 -7.200 3.325 0.035 H2 #10 C4 #8 3.520 -0.026 0.041 -0.067 10.988 3.633 0.027 H3 #11 O3 #3 3.273 -0.034 0.050 -0.083 -10.119 3.368 0.034 H3 #11 O4 #4 2.465 0.730 1.249 -0.519 -13.368 3.368 0.034 H3 #11 C1 #5 3.519 -0.026 0.041 -0.068 7.386 3.633 0.027 H3 #11 H2 #10 2.329 0.177 0.386 -0.208 2.355 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (RS)-3-HYDROXY-4,5,6,7-TETRAHYDROISOXAZOLO(5,4-C)PYRIDINE-7 981051409 New Structure Name/Conformational Index: DECJAW RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR N2 #2 N5A C3 #3 C5B C31 #4 C5B C4 #5 CR C5 #6 CR N6 #7 NR+ C7 #8 CR C71 #9 C5A C8 #10 CO2M O81 #11 O2CM O82 #12 O2CM O3 #13 OC=N H41 #14 HC H45 #15 HC H51 #16 HC H55 #17 HC H61 #18 HNR+ H65 #19 HNR+ H71 #20 HC H3 #21 HOCN OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 N2 #2 65 C3 #3 64 C31 #4 64 C4 #5 1 C5 #6 1 N6 #7 34 C7 #8 1 C71 #9 63 C8 #10 41 O81 #11 32 O82 #12 32 O3 #13 6 H41 #14 5 H45 #15 5 H51 #16 5 H55 #17 5 H61 #18 36 H65 #19 36 H71 #20 5 H3 #21 29 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C31 #4 0.000 C4 #5 0.000 C5 #6 0.000 N6 #7 1.000 C7 #8 0.000 C71 #9 0.000 C8 #10 0.000 O81 #11 -0.500 O82 #12 -0.500 O3 #13 0.000 H41 #14 0.000 H45 #15 0.000 H51 #16 0.000 H55 #17 0.000 H61 #18 0.000 H65 #19 0.000 H71 #20 0.000 H3 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.019 N2 #2 -0.410 C3 #3 0.351 C31 #4 -0.181 C4 #5 0.181 C5 #6 0.503 N6 #7 -0.906 C7 #8 0.577 C71 #9 -0.040 C8 #10 0.906 O81 #11 -0.900 O82 #12 -0.900 O3 #13 -0.512 H41 #14 0.000 H45 #15 0.000 H51 #16 0.000 H55 #17 0.000 H61 #18 0.450 H65 #19 0.450 H71 #20 0.000 H3 #21 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 5.45576 Bond Stretching 4.12674 Angle Bending 11.63632 Out-of-Plane Bending 0.42250 Stretch-Bend -1.59241 Bond Torsion Rotatable Bonds 1.36311 Ring Bonds -0.62575 Total Torsion 0.73736 Nonbonded vdW Repulsion 32.35789 vdW Attraction -18.55857 Net vdW 13.79932 Electrostatic -23.67407 RMS gradient = 3.70E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N2 #2 59 65 0 1.397 1.388 0.009 0.024 4.756 O1 #1 C71 #9 59 63 0 1.353 1.360 -0.007 0.018 5.787 N2 #2 C3 #3 65 64 0 1.331 1.335 -0.004 0.009 8.258 C3 #3 C31 #4 64 64 0 1.396 1.418 -0.022 0.160 4.313 C3 #3 O3 #13 64 6 0 1.336 1.345 -0.009 0.036 6.664 C31 #4 C4 #5 64 1 0 1.477 1.469 0.008 0.023 4.518 C31 #4 C71 #9 64 63 0 1.375 1.377 -0.002 0.002 7.118 C4 #5 C5 #6 1 1 0 1.545 1.508 0.037 0.392 4.258 C4 #5 H41 #14 1 5 0 1.096 1.093 0.003 0.004 4.766 C4 #5 H45 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #6 N6 #7 1 34 0 1.486 1.480 0.006 0.009 3.844 C5 #6 H51 #16 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #6 H55 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 N6 #7 C7 #8 34 1 0 1.572 1.480 0.092 1.976 3.844 N6 #7 H61 #18 34 36 0 1.055 1.028 0.027 0.313 6.163 N6 #7 H65 #19 34 36 0 1.023 1.028 -0.005 0.009 6.163 C7 #8 C71 #9 1 63 0 1.479 1.471 0.008 0.022 4.481 C7 #8 C8 #10 1 41 0 1.563 1.510 0.053 0.709 3.830 C7 #8 H71 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #10 O81 #11 41 32 0 1.282 1.261 0.021 0.286 9.756 C8 #10 O82 #12 41 32 0 1.248 1.261 -0.013 0.113 9.756 O3 #13 H3 #21 6 29 0 0.968 0.973 -0.005 0.017 7.839 TOTAL BOND STRAIN ENERGY = 4.1267 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 O1 #1 C71 65 59 63 0 108.281 107.755 0.526 0.011 1.750 O1 N2 #2 C3 59 65 64 0 105.077 103.452 1.625 0.102 1.788 N2 C3 #3 C31 65 64 64 0 113.095 113.570 -0.475 0.005 0.916 N2 C3 #3 O3 65 64 6 0 117.269 115.506 1.763 0.091 1.348 C31 C3 #3 O3 64 64 6 0 129.615 123.922 5.693 0.712 1.043 C3 C31 #4 C4 64 64 1 0 135.502 128.061 7.441 0.881 0.766 C3 C31 #4 C71 64 64 63 0 102.917 108.239 -5.322 0.558 0.866 C4 C31 #4 C71 1 64 63 0 121.555 128.041 -6.486 0.748 0.776 C31 C4 #5 C5 64 1 1 0 109.629 111.064 -1.435 0.045 0.988 C31 C4 #5 H41 64 1 5 0 109.444 110.457 -1.013 0.014 0.622 C31 C4 #5 H45 64 1 5 0 110.857 110.457 0.400 0.002 0.622 C5 C4 #5 H41 1 1 5 0 109.708 110.549 -0.841 0.010 0.636 C5 C4 #5 H45 1 1 5 0 109.463 110.549 -1.086 0.017 0.636 H41 C4 #5 H45 5 1 5 0 107.711 108.836 -1.125 0.014 0.516 C4 C5 #6 N6 1 1 34 0 112.151 106.493 5.658 0.795 1.179 C4 C5 #6 H51 1 1 5 0 111.264 110.549 0.715 0.007 0.636 C4 C5 #6 H55 1 1 5 0 110.904 110.549 0.355 0.002 0.636 N6 C5 #6 H51 34 1 5 0 106.420 106.224 0.196 0.001 0.872 N6 C5 #6 H55 34 1 5 0 107.025 106.224 0.801 0.012 0.872 H51 C5 #6 H55 5 1 5 0 108.862 108.836 0.026 0.000 0.516 C5 N6 #7 C7 1 34 1 0 118.252 112.251 6.001 0.652 0.862 C5 N6 #7 H61 1 34 36 0 112.207 111.206 1.001 0.013 0.576 C5 N6 #7 H65 1 34 36 0 115.587 111.206 4.381 0.235 0.576 C7 N6 #7 H61 1 34 36 0 97.870 111.206 -13.336 2.455 0.576 C7 N6 #7 H65 1 34 36 0 107.891 111.206 -3.315 0.142 0.576 H61 N6 #7 H65 36 34 36 0 102.563 107.787 -5.224 0.358 0.578 N6 C7 #8 C71 34 1 63 0 108.669 111.412 -2.743 0.181 1.077 N6 C7 #8 C8 34 1 41 0 106.712 112.238 -5.526 0.729 1.048 N6 C7 #8 H71 34 1 5 0 105.853 106.224 -0.371 0.003 0.872 C71 C7 #8 C8 63 1 41 0 110.226 107.112 3.114 0.221 1.061 C71 C7 #8 H71 63 1 5 0 112.575 110.467 2.108 0.060 0.621 C8 C7 #8 H71 41 1 5 0 112.474 108.904 3.570 0.143 0.525 O1 C71 #9 C31 59 63 64 0 110.589 110.108 0.481 0.005 1.035 O1 C71 #9 C7 59 63 1 0 121.261 115.253 6.008 0.891 1.175 C31 C71 #9 C7 64 63 1 0 128.018 131.378 -3.360 0.187 0.737 C7 C8 #10 O81 1 41 32 0 109.071 114.689 -5.618 0.869 1.209 C7 C8 #10 O82 1 41 32 0 118.380 114.689 3.691 0.352 1.209 O81 C8 #10 O82 32 41 32 0 132.233 130.600 1.633 0.068 1.181 C3 O3 #13 H3 64 6 29 0 110.473 108.922 1.551 0.048 0.923 TOTAL ANGLE STRAIN ENERGY = 11.6363 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 O1 #1 C71 65 59 63 0 108.281 0.526 0.009 0.010 0.874 C71 O1 #1 N2 63 59 65 0 108.281 0.526 -0.007 -0.006 0.723 O1 N2 #2 C3 59 65 64 0 105.077 1.625 0.009 0.041 1.177 C3 N2 #2 O1 64 65 59 0 105.077 1.625 -0.004 -0.010 0.594 N2 C3 #3 C31 65 64 64 0 113.095 -0.475 -0.004 0.002 0.403 C31 C3 #3 N2 64 64 65 0 113.095 -0.475 -0.022 0.002 0.079 N2 C3 #3 O3 65 64 6 0 117.269 1.763 -0.004 -0.005 0.300 O3 C3 #3 N2 6 64 65 0 117.269 1.763 -0.009 -0.011 0.300 C31 C3 #3 O3 64 64 6 0 129.615 5.693 -0.022 -0.095 0.300 O3 C3 #3 C31 6 64 64 0 129.615 5.693 -0.009 -0.037 0.300 C3 C31 #4 C4 64 64 1 0 135.502 7.441 -0.022 -0.124 0.300 C4 C31 #4 C3 1 64 64 0 135.502 7.441 0.008 0.048 0.300 C3 C31 #4 C71 64 64 63 0 102.917 -5.322 -0.022 0.009 0.030 C71 C31 #4 C3 63 64 64 0 102.917 -5.322 -0.002 0.005 0.206 C4 C31 #4 C71 1 64 63 0 121.555 -6.486 0.008 -0.041 0.300 C71 C31 #4 C4 63 64 1 0 121.555 -6.486 -0.002 0.009 0.300 C31 C4 #5 C5 64 1 1 0 109.629 -1.435 0.008 -0.009 0.300 C5 C4 #5 C31 1 1 64 0 109.629 -1.435 0.037 -0.040 0.300 C31 C4 #5 H41 64 1 5 0 109.444 -1.013 0.008 -0.006 0.300 H41 C4 #5 C31 5 1 64 0 109.444 -1.013 0.003 -0.001 0.100 C31 C4 #5 H45 64 1 5 0 110.857 0.400 0.008 0.003 0.300 H45 C4 #5 C31 5 1 64 0 110.857 0.400 0.002 0.000 0.100 C5 C4 #5 H41 1 1 5 0 109.708 -0.841 0.037 -0.018 0.227 H41 C4 #5 C5 5 1 1 0 109.708 -0.841 0.003 -0.001 0.070 C5 C4 #5 H45 1 1 5 0 109.463 -1.086 0.037 -0.023 0.227 H45 C4 #5 C5 5 1 1 0 109.463 -1.086 0.002 0.000 0.070 H41 C4 #5 H45 5 1 5 0 107.711 -1.125 0.003 -0.001 0.115 H45 C4 #5 H41 5 1 5 0 107.711 -1.125 0.002 -0.001 0.115 C4 C5 #6 N6 1 1 34 0 112.151 5.658 0.037 0.125 0.236 N6 C5 #6 C4 34 1 1 0 112.151 5.658 0.006 0.035 0.436 C4 C5 #6 H51 1 1 5 0 111.264 0.715 0.037 0.015 0.227 H51 C5 #6 C4 5 1 1 0 111.264 0.715 0.003 0.000 0.070 C4 C5 #6 H55 1 1 5 0 110.904 0.355 0.037 0.008 0.227 H55 C5 #6 C4 5 1 1 0 110.904 0.355 0.001 0.000 0.070 N6 C5 #6 H51 34 1 5 0 106.420 0.196 0.006 0.001 0.342 H51 C5 #6 N6 5 1 34 0 106.420 0.196 0.003 0.000 -0.003 N6 C5 #6 H55 34 1 5 0 107.025 0.801 0.006 0.004 0.342 H55 C5 #6 N6 5 1 34 0 107.025 0.801 0.001 0.000 -0.003 H51 C5 #6 H55 5 1 5 0 108.862 0.026 0.003 0.000 0.115 H55 C5 #6 H51 5 1 5 0 108.862 0.026 0.001 0.000 0.115 C5 N6 #7 C7 1 34 1 0 118.252 6.001 0.006 0.017 0.202 C7 N6 #7 C5 1 34 1 0 118.252 6.001 0.092 0.282 0.202 C5 N6 #7 H61 1 34 36 0 112.207 1.001 0.006 0.002 0.160 H61 N6 #7 C5 36 34 1 0 112.207 1.001 0.027 -0.001 -0.009 C5 N6 #7 H65 1 34 36 0 115.587 4.381 0.006 0.010 0.160 H65 N6 #7 C5 36 34 1 0 115.587 4.381 -0.005 0.000 -0.009 C7 N6 #7 H61 1 34 36 0 97.870 -13.336 0.092 -0.496 0.160 H61 N6 #7 C7 36 34 1 0 97.870 -13.336 0.027 0.008 -0.009 C7 N6 #7 H65 1 34 36 0 107.891 -3.315 0.092 -0.123 0.160 H65 N6 #7 C7 36 34 1 0 107.891 -3.315 -0.005 0.000 -0.009 H61 N6 #7 H65 36 34 36 0 102.563 -5.224 0.027 -0.031 0.087 H65 N6 #7 H61 36 34 36 0 102.563 -5.224 -0.005 0.005 0.087 N6 C7 #8 C71 34 1 63 0 108.669 -2.743 0.092 -0.191 0.300 C71 C7 #8 N6 63 1 34 0 108.669 -2.743 0.008 -0.017 0.300 N6 C7 #8 C8 34 1 41 0 106.712 -5.526 0.092 -0.385 0.300 C8 C7 #8 N6 41 1 34 0 106.712 -5.526 0.053 -0.223 0.300 N6 C7 #8 H71 34 1 5 0 105.853 -0.371 0.092 -0.030 0.342 H71 C7 #8 N6 5 1 34 0 105.853 -0.371 0.000 0.000 -0.003 C71 C7 #8 C8 63 1 41 0 110.226 3.114 0.008 0.019 0.300 C8 C7 #8 C71 41 1 63 0 110.226 3.114 0.053 0.125 0.300 C71 C7 #8 H71 63 1 5 0 112.575 2.108 0.008 0.013 0.300 H71 C7 #8 C71 5 1 63 0 112.575 2.108 0.000 0.000 0.100 C8 C7 #8 H71 41 1 5 0 112.474 3.570 0.053 0.057 0.118 H71 C7 #8 C8 5 1 41 0 112.474 3.570 0.000 0.000 0.093 O1 C71 #9 C31 59 63 64 0 110.589 0.481 -0.007 -0.007 0.852 C31 C71 #9 O1 64 63 59 0 110.589 0.481 -0.002 -0.001 0.332 O1 C71 #9 C7 59 63 1 0 121.261 6.008 -0.007 -0.030 0.300 C7 C71 #9 O1 1 63 59 0 121.261 6.008 0.008 0.037 0.300 C31 C71 #9 C7 64 63 1 0 128.018 -3.360 -0.002 0.005 0.300 C7 C71 #9 C31 1 63 64 0 128.018 -3.360 0.008 -0.021 0.300 C7 C8 #10 O81 1 41 32 0 109.071 -5.618 0.053 -0.380 0.503 O81 C8 #10 C7 32 41 1 0 109.071 -5.618 0.021 -0.274 0.943 C7 C8 #10 O82 1 41 32 0 118.380 3.691 0.053 0.249 0.503 O82 C8 #10 C7 32 41 1 0 118.380 3.691 -0.013 -0.109 0.943 O81 C8 #10 O82 32 41 32 0 132.233 1.633 0.021 0.055 0.652 O82 C8 #10 O81 32 41 32 0 132.233 1.633 -0.013 -0.033 0.652 C3 O3 #13 H3 64 6 29 0 110.473 1.551 -0.009 -0.010 0.300 H3 O3 #13 C3 29 6 64 0 110.473 1.551 -0.005 -0.002 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = -1.5924 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C3 C31 O3 #13 65 64 64 6 1.323 0.002 0.040 N2 C3 O3 C31 #4 65 64 6 64 -1.369 0.002 0.040 C31 C3 O3 N2 #2 64 64 6 65 1.580 0.002 0.040 C3 C31 C4 C71 #9 64 64 1 63 -1.891 0.003 0.040 C3 C31 C71 C4 #5 64 64 63 1 1.360 0.002 0.040 C4 C31 C71 C3 #3 1 64 63 64 -1.555 0.002 0.040 O1 C71 C31 C7 #8 59 63 64 1 -3.299 0.012 0.050 O1 C71 C7 C31 #4 59 63 1 64 3.613 0.014 0.050 C31 C71 C7 O1 #1 64 63 1 59 -3.921 0.017 0.050 C7 C8 O81 O82 #12 1 41 32 32 -4.985 0.097 0.178 C7 C8 O82 O81 #11 1 41 32 32 5.356 0.112 0.178 O81 C8 O82 C7 #8 32 41 32 1 -6.368 0.158 0.178 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4225 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N2 #2 C3 #3 C31 59 65 64 64 0 -1.637 0.006 0.000 7.000 0.000 O1 N2 #2 C3 #3 O3 59 65 64 6 0 179.851 0.000 0.000 7.000 0.000 O1 C71 #9 C31 #4 C3 59 63 64 64 0 -1.719 0.006 0.000 7.000 0.000 O1 C71 #9 C31 #4 C4 59 63 64 1 0 176.685 0.023 0.000 7.000 0.000 O1 C71 #9 C7 #8 N6 59 63 1 34 0 -172.307 0.000 0.000 0.000 0.000 O1 C71 #9 C7 #8 C8 59 63 1 41 0 71.079 0.000 0.000 0.000 0.000 O1 C71 #9 C7 #8 H71 59 63 1 5 0 -55.388 0.000 0.000 0.000 0.000 N2 O1 #1 C71 #9 C31 65 59 63 64 0 0.840 0.002 0.000 7.000 0.000 N2 O1 #1 C71 #9 C7 65 59 63 1 0 176.980 0.019 0.000 7.000 0.000 N2 C3 #3 C31 #4 C4 65 64 64 1 0 -175.959 0.035 0.000 7.000 0.000 N2 C3 #3 C31 #4 C71 65 64 64 63 0 2.101 0.009 0.000 7.000 0.000 N2 C3 #3 O3 #13 H3 65 64 6 29 0 -171.916 0.071 0.000 3.600 0.000 C3 N2 #2 O1 #1 C71 64 65 59 63 0 0.475 0.000 0.000 7.000 0.000 C3 C31 #4 C4 #5 C5 64 64 1 1 0 149.977 0.000 0.000 0.000 0.000 C3 C31 #4 C4 #5 H41 64 64 1 5 0 -89.652 0.000 0.000 0.000 0.000 C3 C31 #4 C4 #5 H45 64 64 1 5 0 29.016 0.000 0.000 0.000 0.000 C3 C31 #4 C71 #9 C7 64 64 63 1 0 -177.531 0.013 0.000 7.000 0.000 C31 C3 #3 O3 #13 H3 64 64 6 29 0 9.861 0.106 0.000 3.600 0.000 C31 C4 #5 C5 #6 N6 64 1 1 34 0 50.770 0.017 0.000 0.000 0.300 C31 C4 #5 C5 #6 H51 64 1 1 5 0 -68.302 0.014 0.000 0.000 0.300 C31 C4 #5 C5 #6 H55 64 1 1 5 0 170.366 0.019 0.000 0.000 0.300 C31 C71 #9 C7 #8 N6 64 63 1 34 0 3.105 0.000 0.000 0.000 0.000 C31 C71 #9 C7 #8 C8 64 63 1 41 0 -113.509 0.000 0.000 0.000 0.000 C31 C71 #9 C7 #8 H71 64 63 1 5 0 120.024 0.000 0.000 0.000 0.000 C4 C31 #4 C3 #3 O3 1 64 64 6 0 2.323 0.012 0.000 7.000 0.000 C4 C31 #4 C71 #9 C7 1 64 63 1 0 0.874 0.002 0.000 7.000 0.000 C4 C5 #6 N6 #7 C7 1 1 34 1 0 -50.754 0.014 0.000 0.000 0.250 C4 C5 #6 N6 #7 H61 1 1 34 36 0 62.030 0.001 0.000 0.000 0.187 C4 C5 #6 N6 #7 H65 1 1 34 36 0 179.157 0.000 0.000 0.000 0.187 C5 C4 #5 C31 #4 C71 1 1 64 63 0 -27.803 0.000 0.000 0.000 0.000 C5 N6 #7 C7 #8 C71 1 34 1 63 0 22.726 0.171 0.000 0.000 0.250 C5 N6 #7 C7 #8 C8 1 34 1 41 0 141.573 0.178 0.000 0.000 0.250 C5 N6 #7 C7 #8 H71 1 34 1 5 0 -98.417 0.176 0.000 0.000 0.247 N6 C5 #6 C4 #5 H41 34 1 1 5 0 -69.439 0.020 0.692 -0.530 0.278 N6 C5 #6 C4 #5 H45 34 1 1 5 0 172.570 0.004 0.692 -0.530 0.278 N6 C7 #8 C8 #10 O81 34 1 41 32 0 -16.422 0.048 0.000 0.600 0.000 N6 C7 #8 C8 #10 O82 34 1 41 32 0 157.910 0.085 0.000 0.600 0.000 C7 N6 #7 C5 #6 H51 1 34 1 5 0 71.129 0.020 0.000 0.000 0.247 C7 N6 #7 C5 #6 H55 1 34 1 5 0 -172.594 0.009 0.000 0.000 0.247 C71 C31 #4 C3 #3 O3 63 64 64 6 0 -179.617 0.000 0.000 7.000 0.000 C71 C31 #4 C4 #5 H41 63 64 1 5 0 92.567 0.000 0.000 0.000 0.000 C71 C31 #4 C4 #5 H45 63 64 1 5 0 -148.764 0.000 0.000 0.000 0.000 C71 C7 #8 N6 #7 H61 63 1 34 36 0 -97.766 0.174 0.000 0.000 0.250 C71 C7 #8 N6 #7 H65 63 1 34 36 0 156.251 0.085 0.000 0.000 0.250 C71 C7 #8 C8 #10 O81 63 1 41 32 0 101.405 0.577 0.000 0.600 0.000 C71 C7 #8 C8 #10 O82 63 1 41 32 0 -84.263 0.594 0.000 0.600 0.000 C8 C7 #8 N6 #7 H61 41 1 34 36 0 21.080 0.181 0.000 0.000 0.250 C8 C7 #8 N6 #7 H65 41 1 34 36 0 -84.903 0.092 0.000 0.000 0.250 O81 C8 #10 C7 #8 H71 32 41 1 5 0 -132.071 -0.096 0.000 0.000 -0.106 O82 C8 #10 C7 #8 H71 32 41 1 5 0 42.261 -0.021 0.000 0.000 -0.106 H41 C4 #5 C5 #6 H51 5 1 1 5 0 171.488 -0.013 0.284 -1.386 0.314 H41 C4 #5 C5 #6 H55 5 1 1 5 0 50.157 -0.564 0.284 -1.386 0.314 H45 C4 #5 C5 #6 H51 5 1 1 5 0 53.498 -0.660 0.284 -1.386 0.314 H45 C4 #5 C5 #6 H55 5 1 1 5 0 -67.834 -0.980 0.284 -1.386 0.314 H51 C5 #6 N6 #7 H61 5 1 34 36 0 -176.087 0.003 0.000 0.000 0.259 H51 C5 #6 N6 #7 H65 5 1 34 36 0 -58.960 0.000 0.000 0.000 0.259 H55 C5 #6 N6 #7 H61 5 1 34 36 0 -59.809 0.000 0.000 0.000 0.259 H55 C5 #6 N6 #7 H65 5 1 34 36 0 57.318 0.001 0.000 0.000 0.259 H61 N6 #7 C7 #8 H71 36 34 1 5 0 141.090 0.188 0.000 0.000 0.259 H65 N6 #7 C7 #8 H71 36 34 1 5 0 35.107 0.095 0.000 0.000 0.259 TOTAL TORSION STRAIN ENERGY = 0.7374 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -8.512 13.799 32.358 -18.559 -23.674 1.363 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 O1 #1 3.642 -0.065 0.096 -0.160 -0.233 3.747 0.067 C4 #5 N2 #2 3.733 -0.063 0.127 -0.190 -4.883 3.914 0.070 C5 #6 O1 #1 4.105 -0.053 0.020 -0.073 -0.768 3.747 0.067 C5 #6 C3 #3 3.807 -0.051 0.157 -0.207 11.394 4.075 0.067 N6 #7 O1 #1 3.766 -0.069 0.059 -0.128 1.129 3.717 0.070 N6 #7 C3 #3 4.212 -0.064 0.042 -0.106 -24.763 4.055 0.068 N6 #7 C31 #4 2.859 2.216 3.513 -1.297 14.038 4.055 0.068 C7 #8 N2 #2 3.641 -0.050 0.174 -0.224 -15.952 3.914 0.070 C7 #8 C3 #3 3.623 0.000 0.286 -0.286 13.724 4.075 0.067 C7 #8 C4 #5 3.061 0.640 1.334 -0.694 8.361 3.938 0.068 C71 #9 C5 #6 2.802 2.842 4.333 -1.491 -1.757 4.075 0.067 C8 #10 O1 #1 3.130 0.195 0.639 -0.444 -1.355 3.776 0.066 C8 #10 N2 #2 4.349 -0.053 0.019 -0.073 -28.017 3.938 0.070 C8 #10 C3 #3 4.493 -0.053 0.020 -0.073 23.232 4.095 0.067 C8 #10 C31 #4 3.579 0.032 0.353 -0.322 -11.253 4.095 0.067 C8 #10 C4 #5 4.075 -0.065 0.047 -0.113 13.201 3.961 0.068 C8 #10 C5 #6 3.802 -0.063 0.114 -0.177 29.467 3.961 0.068 O81 #11 O1 #1 4.090 -0.048 0.012 -0.061 1.379 3.559 0.076 O81 #11 C31 #4 3.923 -0.064 0.071 -0.136 13.615 3.955 0.064 O81 #11 C4 #5 4.013 -0.062 0.034 -0.096 -13.314 3.795 0.069 O81 #11 C5 #6 3.720 -0.068 0.089 -0.157 -39.875 3.795 0.069 O81 #11 N6 #7 2.482 4.697 6.815 -2.118 80.193 3.767 0.072 O81 #11 C71 #9 3.206 0.303 0.806 -0.503 2.754 3.955 0.064 O82 #12 O1 #1 3.290 -0.050 0.204 -0.253 1.709 3.559 0.076 O82 #12 C31 #4 4.403 -0.048 0.016 -0.064 12.148 3.955 0.064 O82 #12 N6 #7 3.653 -0.070 0.106 -0.176 54.834 3.767 0.072 O82 #12 C71 #9 3.154 0.404 0.963 -0.559 2.798 3.955 0.064 O3 #13 O1 #1 3.428 -0.074 0.109 -0.183 0.700 3.526 0.076 O3 #13 C4 #5 3.302 0.028 0.351 -0.322 -6.885 3.771 0.068 O3 #13 C71 #9 3.485 0.007 0.284 -0.277 1.443 3.936 0.063 H41 #14 C3 #3 3.173 0.059 0.216 -0.157 0.000 3.793 0.025 H41 #14 N6 #7 2.844 0.184 0.441 -0.257 0.000 3.563 0.030 H41 #14 C7 #8 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H41 #14 C71 #9 3.019 0.159 0.375 -0.216 0.000 3.793 0.025 H45 #15 C3 #3 2.907 0.285 0.560 -0.276 0.000 3.793 0.025 H45 #15 N6 #7 3.447 -0.029 0.045 -0.074 0.000 3.563 0.030 H45 #15 C71 #9 3.341 0.006 0.118 -0.112 0.000 3.793 0.025 H45 #15 O3 #13 3.139 -0.030 0.073 -0.103 0.000 3.325 0.035 H51 #16 C3 #3 3.968 -0.023 0.014 -0.037 0.000 3.793 0.025 H51 #16 C31 #4 2.806 0.455 0.801 -0.345 0.000 3.793 0.025 H51 #16 C7 #8 2.921 0.129 0.346 -0.218 0.000 3.599 0.028 H51 #16 C71 #9 3.050 0.134 0.336 -0.202 0.000 3.793 0.025 H51 #16 H41 #14 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022 H51 #16 H45 #15 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H55 #17 C31 #4 3.420 -0.007 0.089 -0.096 0.000 3.793 0.025 H55 #17 C7 #8 3.520 -0.028 0.037 -0.065 0.000 3.599 0.028 H55 #17 C71 #9 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025 H55 #17 H41 #14 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H55 #17 H45 #15 2.570 0.017 0.128 -0.111 0.000 2.970 0.022 H61 #18 C31 #4 3.203 -0.026 0.067 -0.093 -8.313 3.403 0.031 H61 #18 C4 #5 2.789 0.049 0.238 -0.188 7.146 3.276 0.033 H61 #18 C71 #9 2.872 0.060 0.248 -0.189 -1.534 3.403 0.031 H61 #18 C8 #10 2.260 1.453 2.205 -0.751 43.955 3.299 0.033 H61 #18 O81 #11 1.721 0.771 1.181 -0.410 -75.957 2.494 0.019 H61 #18 H41 #14 2.697 -0.020 0.033 -0.053 0.000 2.792 0.021 H61 #18 H55 #17 2.425 0.014 0.120 -0.106 0.000 2.792 0.021 H65 #19 C4 #5 3.441 -0.030 0.017 -0.048 5.810 3.276 0.033 H65 #19 C71 #9 3.314 -0.031 0.044 -0.074 -1.333 3.403 0.031 H65 #19 C8 #10 2.897 0.011 0.164 -0.153 34.459 3.299 0.033 H65 #19 H51 #16 2.442 0.010 0.111 -0.101 0.000 2.792 0.021 H65 #19 H55 #17 2.441 0.010 0.111 -0.101 0.000 2.792 0.021 H71 #20 O1 #1 2.792 0.054 0.260 -0.206 0.000 3.280 0.036 H71 #20 C31 #4 3.290 0.018 0.142 -0.124 0.000 3.793 0.025 H71 #20 C4 #5 3.822 -0.025 0.013 -0.038 0.000 3.599 0.028 H71 #20 C5 #6 3.138 0.015 0.152 -0.137 0.000 3.599 0.028 H71 #20 O81 #11 3.145 -0.026 0.082 -0.108 0.000 3.368 0.034 H71 #20 O82 #12 2.686 0.216 0.515 -0.299 0.000 3.368 0.034 H71 #20 H51 #16 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H71 #20 H61 #18 2.824 -0.021 0.018 -0.039 0.000 2.792 0.021 H71 #20 H65 #19 2.271 0.093 0.255 -0.162 0.000 2.792 0.021 H3 #21 C31 #4 2.576 0.432 0.812 -0.380 -7.725 3.403 0.031 H3 #21 C4 #5 2.954 -0.010 0.120 -0.130 9.004 3.276 0.033 H3 #21 H45 #15 2.586 -0.014 0.055 -0.070 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRANS-1-METHYL-4-OXO-1,6,7,8,9,9A-HEXAHYDRO-4H-PYRIDO(1,2-A 981051409 New Structure Name/Conformational Index: DECKUR RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=C C2 #2 C=C C3 #3 C=C C4 #4 C=ON N5 #5 NC=O C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR C9_ #10 CR C11 #11 C=ON O12 #12 O=CN N13 #13 NC=O O17 #14 O=CN C18 #15 CR H2 #16 HC H61 #17 HC H62 #18 HC H71 #19 HC H72 #20 HC H81 #21 HC H82 #22 HC H91 #23 HC H92 #24 HC H92_ #25 HC H131 #26 HNCO H132 #27 HNCO H181 #28 HC H182 #29 HC H183 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 C2 #2 2 C3 #3 2 C4 #4 3 N5 #5 10 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 C9_ #10 1 C11 #11 3 O12 #12 7 N13 #13 10 O17 #14 7 C18 #15 1 H2 #16 5 H61 #17 5 H62 #18 5 H71 #19 5 H72 #20 5 H81 #21 5 H82 #22 5 H91 #23 5 H92 #24 5 H92_ #25 5 H131 #26 28 H132 #27 28 H181 #28 5 H182 #29 5 H183 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C9_ #10 0.000 C11 #11 0.000 O12 #12 0.000 N13 #13 0.000 O17 #14 0.000 C18 #15 0.000 H2 #16 0.000 H61 #17 0.000 H62 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H92_ #25 0.000 H131 #26 0.000 H132 #27 0.000 H181 #28 0.000 H182 #29 0.000 H183 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.838 C2 #2 -0.050 C3 #3 0.029 C4 #4 0.616 N5 #5 -0.660 C6 #6 0.300 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C9_ #10 0.669 C11 #11 0.616 O12 #12 -0.570 N13 #13 -0.800 O17 #14 -0.570 C18 #15 0.369 H2 #16 0.150 H61 #17 0.000 H62 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H92_ #25 0.000 H131 #26 0.370 H132 #27 0.370 H181 #28 0.000 H182 #29 0.000 H183 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -59.58235 Bond Stretching 1.88235 Angle Bending 6.55856 Out-of-Plane Bending -0.88747 Stretch-Bend 0.41504 Bond Torsion Rotatable Bonds 1.64888 Ring Bonds -3.61206 Total Torsion -1.96318 Nonbonded vdW Repulsion 61.49340 vdW Attraction -33.98924 Net vdW 27.50416 Electrostatic -93.09180 RMS gradient = 3.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 40 2 0 1.381 1.370 0.011 0.055 6.110 N1 #1 C9_ #10 40 1 0 1.456 1.446 0.010 0.035 4.922 N1 #1 C18 #15 40 1 0 1.460 1.446 0.014 0.063 4.922 C2 #2 C3 #3 2 2 0 1.339 1.333 0.006 0.021 9.505 C2 #2 H2 #16 2 5 0 1.089 1.083 0.006 0.013 5.170 C3 #3 C4 #4 2 3 1 1.487 1.468 0.019 0.115 4.565 C3 #3 C11 #11 2 3 1 1.488 1.468 0.020 0.127 4.565 C4 #4 N5 #5 3 10 0 1.391 1.369 0.022 0.197 5.829 C4 #4 O17 #14 3 7 0 1.234 1.222 0.012 0.124 12.950 N5 #5 C6 #6 10 1 0 1.456 1.436 0.020 0.135 4.664 N5 #5 C9_ #10 10 1 0 1.454 1.436 0.018 0.103 4.664 C6 #6 C7 #7 1 1 0 1.530 1.508 0.022 0.143 4.258 C6 #6 H61 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #6 H62 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #7 C8 #8 1 1 0 1.533 1.508 0.025 0.181 4.258 C7 #7 H71 #19 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #7 H72 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #8 C9 #9 1 1 0 1.534 1.508 0.026 0.201 4.258 C8 #8 H81 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #8 H82 #22 1 5 0 1.097 1.093 0.004 0.006 4.766 C9 #9 C9_ #10 1 1 0 1.536 1.508 0.028 0.233 4.258 C9 #9 H91 #23 1 5 0 1.098 1.093 0.005 0.008 4.766 C9 #9 H92 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C9_ #10 H92_ #25 1 5 0 1.098 1.093 0.005 0.009 4.766 C11 #11 O12 #12 3 7 0 1.228 1.222 0.006 0.028 12.950 C11 #11 N13 #13 3 10 0 1.359 1.369 -0.010 0.041 5.829 N13 #13 H131 #26 10 28 0 1.009 1.015 -0.006 0.016 6.663 N13 #13 H132 #27 10 28 0 1.019 1.015 0.004 0.006 6.663 C18 #15 H181 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C18 #15 H182 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C18 #15 H183 #30 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.8823 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C9_ 2 40 1 0 120.173 118.873 1.300 0.037 0.998 C2 N1 #1 C18 2 40 1 0 121.329 118.873 2.456 0.130 0.998 C9_ N1 #1 C18 1 40 1 0 116.656 113.703 2.953 0.199 1.064 N1 C2 #2 C3 40 2 2 0 124.546 126.830 -2.284 0.090 0.773 N1 C2 #2 H2 40 2 5 0 114.398 112.322 2.076 0.053 0.568 C3 C2 #2 H2 2 2 5 0 121.054 121.004 0.050 0.000 0.535 C2 C3 #3 C4 2 2 3 1 116.778 111.297 5.481 0.345 0.545 C2 C3 #3 C11 2 2 3 1 118.375 111.297 7.078 0.569 0.545 C4 C3 #3 C11 3 2 3 2 124.838 120.370 4.468 0.362 0.853 C3 C4 #4 N5 2 3 10 1 117.736 111.721 6.015 0.792 1.042 C3 C4 #4 O17 2 3 7 1 119.961 122.623 -2.662 0.148 0.936 N5 C4 #4 O17 10 3 7 0 122.292 127.152 -4.860 0.486 0.907 C4 N5 #5 C6 3 10 1 0 117.994 119.600 -1.606 0.047 0.821 C4 N5 #5 C9_ 3 10 1 0 121.832 119.600 2.232 0.088 0.821 C6 N5 #5 C9_ 1 10 1 0 113.688 117.909 -4.221 0.449 1.117 N5 C6 #6 C7 10 1 1 0 109.836 109.960 -0.124 0.000 1.050 N5 C6 #6 H61 10 1 5 0 110.898 107.646 3.252 0.168 0.740 N5 C6 #6 H62 10 1 5 0 108.017 107.646 0.371 0.002 0.740 C7 C6 #6 H61 1 1 5 0 110.161 110.549 -0.388 0.002 0.636 C7 C6 #6 H62 1 1 5 0 110.515 110.549 -0.034 0.000 0.636 H61 C6 #6 H62 5 1 5 0 107.365 108.836 -1.471 0.025 0.516 C6 C7 #7 C8 1 1 1 0 111.192 109.608 1.584 0.046 0.851 C6 C7 #7 H71 1 1 5 0 109.518 110.549 -1.031 0.015 0.636 C6 C7 #7 H72 1 1 5 0 109.993 110.549 -0.556 0.004 0.636 C8 C7 #7 H71 1 1 5 0 108.897 110.549 -1.652 0.039 0.636 C8 C7 #7 H72 1 1 5 0 109.922 110.549 -0.627 0.006 0.636 H71 C7 #7 H72 5 1 5 0 107.227 108.836 -1.609 0.030 0.516 C7 C8 #8 C9 1 1 1 0 111.851 109.608 2.243 0.092 0.851 C7 C8 #8 H81 1 1 5 0 109.848 110.549 -0.701 0.007 0.636 C7 C8 #8 H82 1 1 5 0 109.104 110.549 -1.445 0.029 0.636 C9 C8 #8 H81 1 1 5 0 109.835 110.549 -0.714 0.007 0.636 C9 C8 #8 H82 1 1 5 0 109.092 110.549 -1.457 0.030 0.636 H81 C8 #8 H82 5 1 5 0 106.982 108.836 -1.854 0.039 0.516 C8 C9 #9 C9_ 1 1 1 0 110.426 109.608 0.818 0.012 0.851 C8 C9 #9 H91 1 1 5 0 109.039 110.549 -1.510 0.032 0.636 C8 C9 #9 H92 1 1 5 0 109.405 110.549 -1.144 0.018 0.636 C9_ C9 #9 H91 1 1 5 0 110.393 110.549 -0.156 0.000 0.636 C9_ C9 #9 H92 1 1 5 0 110.715 110.549 0.166 0.000 0.636 H91 C9 #9 H92 5 1 5 0 106.778 108.836 -2.058 0.049 0.516 N1 C9_ #10 N5 40 1 10 0 110.195 108.536 1.659 0.075 1.264 N1 C9_ #10 C9 40 1 1 0 112.012 108.678 3.334 0.269 1.130 N1 C9_ #10 H92_ 40 1 5 0 108.798 109.870 -1.072 0.018 0.719 N5 C9_ #10 C9 10 1 1 0 109.424 109.960 -0.536 0.007 1.050 N5 C9_ #10 H92_ 10 1 5 0 106.679 107.646 -0.967 0.015 0.740 C9 C9_ #10 H92_ 1 1 5 0 109.586 110.549 -0.963 0.013 0.636 C3 C11 #11 O12 2 3 7 1 123.195 122.623 0.572 0.007 0.936 C3 C11 #11 N13 2 3 10 1 116.459 111.721 4.738 0.496 1.042 O12 C11 #11 N13 7 3 10 0 120.346 127.152 -6.806 0.965 0.907 C11 N13 #13 H131 3 10 28 0 119.189 120.277 -1.088 0.015 0.575 C11 N13 #13 H132 3 10 28 0 121.281 120.277 1.004 0.013 0.575 H131 N13 #13 H132 28 10 28 0 119.529 115.630 3.899 0.141 0.435 N1 C18 #15 H181 40 1 5 0 111.349 109.870 1.479 0.034 0.719 N1 C18 #15 H182 40 1 5 0 110.371 109.870 0.501 0.004 0.719 N1 C18 #15 H183 40 1 5 0 110.716 109.870 0.846 0.011 0.719 H181 C18 #15 H182 5 1 5 0 108.485 108.836 -0.351 0.001 0.516 H181 C18 #15 H183 5 1 5 0 107.342 108.836 -1.494 0.025 0.516 H182 C18 #15 H183 5 1 5 0 108.468 108.836 -0.368 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 6.5586 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C9_ 2 40 1 0 120.173 1.300 0.011 0.011 0.300 C9_ N1 #1 C2 1 40 2 0 120.173 1.300 0.010 0.010 0.300 C2 N1 #1 C18 2 40 1 0 121.329 2.456 0.011 0.021 0.300 C18 N1 #1 C2 1 40 2 0 121.329 2.456 0.014 0.025 0.300 C9_ N1 #1 C18 1 40 1 0 116.656 2.953 0.010 0.022 0.300 C18 N1 #1 C9_ 1 40 1 0 116.656 2.953 0.014 0.030 0.300 N1 C2 #2 C3 40 2 2 0 124.546 -2.284 0.011 -0.025 0.390 C3 C2 #2 N1 2 2 40 0 124.546 -2.284 0.006 -0.009 0.289 N1 C2 #2 H2 40 2 5 0 114.398 2.076 0.011 0.027 0.463 H2 C2 #2 N1 5 2 40 0 114.398 2.076 0.006 0.002 0.070 C3 C2 #2 H2 2 2 5 0 121.054 0.050 0.006 0.000 0.207 H2 C2 #2 C3 5 2 2 0 121.054 0.050 0.006 0.000 0.157 C2 C3 #3 C4 2 2 3 2 116.778 5.481 0.006 0.012 0.155 C4 C3 #3 C2 3 2 2 2 116.778 5.481 0.019 0.029 0.112 C2 C3 #3 C11 2 2 3 2 118.375 7.078 0.006 0.015 0.155 C11 C3 #3 C2 3 2 2 2 118.375 7.078 0.020 0.040 0.112 C4 C3 #3 C11 3 2 3 3 124.838 4.468 0.019 0.064 0.300 C11 C3 #3 C4 3 2 3 3 124.838 4.468 0.020 0.068 0.300 C3 C4 #4 N5 2 3 10 1 117.736 6.015 0.019 0.086 0.298 N5 C4 #4 C3 10 3 2 1 117.736 6.015 0.022 0.201 0.600 C3 C4 #4 O17 2 3 7 1 119.961 -2.662 0.019 -0.027 0.214 O17 C4 #4 C3 7 3 2 1 119.961 -2.662 0.012 -0.062 0.794 N5 C4 #4 O17 10 3 7 0 122.292 -4.860 0.022 -0.096 0.353 O17 C4 #4 N5 7 3 10 0 122.292 -4.860 0.012 -0.110 0.771 C4 N5 #5 C6 3 10 1 0 117.994 -1.606 0.022 -0.030 0.340 C6 N5 #5 C4 1 10 3 0 117.994 -1.606 0.020 0.002 -0.021 C4 N5 #5 C9_ 3 10 1 0 121.832 2.232 0.022 0.042 0.340 C9_ N5 #5 C4 1 10 3 0 121.832 2.232 0.018 -0.002 -0.021 C6 N5 #5 C9_ 1 10 1 0 113.688 -4.221 0.020 -0.014 0.063 C9_ N5 #5 C6 1 10 1 0 113.688 -4.221 0.018 -0.012 0.063 N5 C6 #6 C7 10 1 1 0 109.836 -0.124 0.020 -0.002 0.338 C7 C6 #6 N5 1 1 10 0 109.836 -0.124 0.022 -0.001 0.187 N5 C6 #6 H61 10 1 5 0 110.898 3.252 0.020 0.044 0.261 H61 C6 #6 N5 5 1 10 0 110.898 3.252 0.002 0.001 0.043 N5 C6 #6 H62 10 1 5 0 108.017 0.371 0.020 0.005 0.261 H62 C6 #6 N5 5 1 10 0 108.017 0.371 0.003 0.000 0.043 C7 C6 #6 H61 1 1 5 0 110.161 -0.388 0.022 -0.005 0.227 H61 C6 #6 C7 5 1 1 0 110.161 -0.388 0.002 0.000 0.070 C7 C6 #6 H62 1 1 5 0 110.515 -0.034 0.022 0.000 0.227 H62 C6 #6 C7 5 1 1 0 110.515 -0.034 0.003 0.000 0.070 H61 C6 #6 H62 5 1 5 0 107.365 -1.471 0.002 -0.001 0.115 H62 C6 #6 H61 5 1 5 0 107.365 -1.471 0.003 -0.001 0.115 C6 C7 #7 C8 1 1 1 0 111.192 1.584 0.022 0.018 0.206 C8 C7 #7 C6 1 1 1 0 111.192 1.584 0.025 0.020 0.206 C6 C7 #7 H71 1 1 5 0 109.518 -1.031 0.022 -0.013 0.227 H71 C7 #7 C6 5 1 1 0 109.518 -1.031 0.004 -0.001 0.070 C6 C7 #7 H72 1 1 5 0 109.993 -0.556 0.022 -0.007 0.227 H72 C7 #7 C6 5 1 1 0 109.993 -0.556 0.002 0.000 0.070 C8 C7 #7 H71 1 1 5 0 108.897 -1.652 0.025 -0.023 0.227 H71 C7 #7 C8 5 1 1 0 108.897 -1.652 0.004 -0.001 0.070 C8 C7 #7 H72 1 1 5 0 109.922 -0.627 0.025 -0.009 0.227 H72 C7 #7 C8 5 1 1 0 109.922 -0.627 0.002 0.000 0.070 H71 C7 #7 H72 5 1 5 0 107.227 -1.609 0.004 -0.002 0.115 H72 C7 #7 H71 5 1 5 0 107.227 -1.609 0.002 -0.001 0.115 C7 C8 #8 C9 1 1 1 0 111.851 2.243 0.025 0.029 0.206 C9 C8 #8 C7 1 1 1 0 111.851 2.243 0.026 0.031 0.206 C7 C8 #8 H81 1 1 5 0 109.848 -0.701 0.025 -0.010 0.227 H81 C8 #8 C7 5 1 1 0 109.848 -0.701 0.003 0.000 0.070 C7 C8 #8 H82 1 1 5 0 109.104 -1.445 0.025 -0.021 0.227 H82 C8 #8 C7 5 1 1 0 109.104 -1.445 0.004 -0.001 0.070 C9 C8 #8 H81 1 1 5 0 109.835 -0.714 0.026 -0.011 0.227 H81 C8 #8 C9 5 1 1 0 109.835 -0.714 0.003 0.000 0.070 C9 C8 #8 H82 1 1 5 0 109.092 -1.457 0.026 -0.022 0.227 H82 C8 #8 C9 5 1 1 0 109.092 -1.457 0.004 -0.001 0.070 H81 C8 #8 H82 5 1 5 0 106.982 -1.854 0.003 -0.001 0.115 H82 C8 #8 H81 5 1 5 0 106.982 -1.854 0.004 -0.002 0.115 C8 C9 #9 C9_ 1 1 1 0 110.426 0.818 0.026 0.011 0.206 C9_ C9 #9 C8 1 1 1 0 110.426 0.818 0.028 0.012 0.206 C8 C9 #9 H91 1 1 5 0 109.039 -1.510 0.026 -0.023 0.227 H91 C9 #9 C8 5 1 1 0 109.039 -1.510 0.005 -0.001 0.070 C8 C9 #9 H92 1 1 5 0 109.405 -1.144 0.026 -0.017 0.227 H92 C9 #9 C8 5 1 1 0 109.405 -1.144 0.003 -0.001 0.070 C9_ C9 #9 H91 1 1 5 0 110.393 -0.156 0.028 -0.003 0.227 H91 C9 #9 C9_ 5 1 1 0 110.393 -0.156 0.005 0.000 0.070 C9_ C9 #9 H92 1 1 5 0 110.715 0.166 0.028 0.003 0.227 H92 C9 #9 C9_ 5 1 1 0 110.715 0.166 0.003 0.000 0.070 H91 C9 #9 H92 5 1 5 0 106.778 -2.058 0.005 -0.003 0.115 H92 C9 #9 H91 5 1 5 0 106.778 -2.058 0.003 -0.002 0.115 N1 C9_ #10 N5 40 1 10 0 110.195 1.659 0.010 0.012 0.300 N5 C9_ #10 N1 10 1 40 0 110.195 1.659 0.018 0.022 0.300 N1 C9_ #10 C9 40 1 1 0 112.012 3.334 0.010 0.025 0.300 C9 C9_ #10 N1 1 1 40 0 112.012 3.334 0.028 0.071 0.300 N1 C9_ #10 H92_ 40 1 5 0 108.798 -1.072 0.010 -0.009 0.335 H92_ C9_ #10 N1 5 1 40 0 108.798 -1.072 0.005 0.000 0.023 N5 C9_ #10 C9 10 1 1 0 109.424 -0.536 0.018 -0.008 0.338 C9 C9_ #10 N5 1 1 10 0 109.424 -0.536 0.028 -0.007 0.187 N5 C9_ #10 H92_ 10 1 5 0 106.679 -0.967 0.018 -0.011 0.261 H92_ C9_ #10 N5 5 1 10 0 106.679 -0.967 0.005 -0.001 0.043 C9 C9_ #10 H92_ 1 1 5 0 109.586 -0.963 0.028 -0.016 0.227 H92_ C9_ #10 C9 5 1 1 0 109.586 -0.963 0.005 -0.001 0.070 C3 C11 #11 O12 2 3 7 1 123.195 0.572 0.020 0.006 0.214 O12 C11 #11 C3 7 3 2 1 123.195 0.572 0.006 0.006 0.794 C3 C11 #11 N13 2 3 10 1 116.459 4.738 0.020 0.071 0.298 N13 C11 #11 C3 10 3 2 1 116.459 4.738 -0.010 -0.069 0.600 O12 C11 #11 N13 7 3 10 0 120.346 -6.806 0.006 -0.073 0.771 N13 C11 #11 O12 10 3 7 0 120.346 -6.806 -0.010 0.059 0.353 C11 N13 #13 H131 3 10 28 0 119.189 -1.088 -0.010 0.004 0.137 H131 N13 #13 C11 28 10 3 0 119.189 -1.088 -0.006 0.001 0.066 C11 N13 #13 H132 3 10 28 0 121.281 1.004 -0.010 -0.003 0.137 H132 N13 #13 C11 28 10 3 0 121.281 1.004 0.004 0.001 0.066 H131 N13 #13 H132 28 10 28 0 119.529 3.899 -0.006 -0.005 0.081 H132 N13 #13 H131 28 10 28 0 119.529 3.899 0.004 0.003 0.081 N1 C18 #15 H181 40 1 5 0 111.349 1.479 0.014 0.017 0.335 H181 C18 #15 N1 5 1 40 0 111.349 1.479 0.002 0.000 0.023 N1 C18 #15 H182 40 1 5 0 110.371 0.501 0.014 0.006 0.335 H182 C18 #15 N1 5 1 40 0 110.371 0.501 0.002 0.000 0.023 N1 C18 #15 H183 40 1 5 0 110.716 0.846 0.014 0.010 0.335 H183 C18 #15 N1 5 1 40 0 110.716 0.846 0.003 0.000 0.023 H181 C18 #15 H182 5 1 5 0 108.485 -0.351 0.002 0.000 0.115 H182 C18 #15 H181 5 1 5 0 108.485 -0.351 0.002 0.000 0.115 H181 C18 #15 H183 5 1 5 0 107.342 -1.494 0.002 -0.001 0.115 H183 C18 #15 H181 5 1 5 0 107.342 -1.494 0.003 -0.001 0.115 H182 C18 #15 H183 5 1 5 0 108.468 -0.368 0.002 0.000 0.115 H183 C18 #15 H182 5 1 5 0 108.468 -0.368 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4150 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C9_ C18 #15 2 40 1 1 13.594 -0.020 -0.005 C2 N1 C18 C9_ #10 2 40 1 1 -13.762 -0.021 -0.005 C9_ N1 C18 C2 #2 1 40 1 2 13.142 -0.019 -0.005 N1 C2 C3 H2 #16 40 2 2 5 0.410 0.000 0.012 N1 C2 H2 C3 #3 40 2 5 2 -0.371 0.000 0.012 C3 C2 H2 N1 #1 2 2 5 40 0.394 0.000 0.012 C2 C3 C4 C11 #11 2 2 3 3 0.916 0.000 0.020 C2 C3 C11 C4 #4 2 2 3 3 -0.930 0.000 0.020 C4 C3 C11 C2 #2 3 2 3 2 0.997 0.000 0.020 C3 C4 N5 O17 #14 2 3 10 7 1.017 0.003 0.116 C3 C4 O17 N5 #5 2 3 7 10 -1.038 0.003 0.116 N5 C4 O17 C3 #3 10 3 7 2 1.064 0.003 0.116 C4 N5 C6 C9_ #10 3 10 1 1 25.182 -0.278 -0.020 C4 N5 C9_ C6 #6 3 10 1 1 -26.246 -0.302 -0.020 C6 N5 C9_ C4 #4 1 10 1 3 24.222 -0.257 -0.020 C3 C11 O12 N13 #13 2 3 7 10 0.206 0.000 0.116 C3 C11 N13 O12 #12 2 3 10 7 -0.192 0.000 0.116 O12 C11 N13 C3 #3 7 3 10 2 0.200 0.000 0.116 C11 N13 H131 H132 #27 3 10 28 28 -0.266 0.000 -0.019 C11 N13 H132 H131 #26 3 10 28 28 0.272 0.000 -0.019 H131 N13 H132 C11 #11 28 10 28 3 -0.267 0.000 -0.019 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8875 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 C4 40 2 2 3 0 -1.719 0.011 0.000 12.000 0.000 N1 C2 #2 C3 #3 C11 40 2 2 3 0 179.322 0.002 0.000 12.000 0.000 N1 C9_ #10 N5 #5 C4 40 1 10 3 0 -34.273 0.389 0.000 0.000 1.000 N1 C9_ #10 N5 #5 C6 40 1 10 1 0 174.603 0.006 0.000 0.000 0.300 N1 C9_ #10 C9 #9 C8 40 1 1 1 0 178.043 0.001 0.000 0.000 0.300 N1 C9_ #10 C9 #9 H91 40 1 1 5 0 57.390 0.001 0.000 0.000 0.300 N1 C9_ #10 C9 #9 H92 40 1 1 5 0 -60.634 0.000 0.000 0.000 0.300 C2 N1 #1 C9_ #10 N5 2 40 1 10 0 29.925 0.125 0.000 0.000 0.250 C2 N1 #1 C9_ #10 C9 2 40 1 1 0 -92.140 0.139 0.000 0.000 0.250 C2 N1 #1 C9_ #10 H92_ 2 40 1 5 0 146.556 0.147 0.000 0.000 0.250 C2 N1 #1 C18 #15 H181 2 40 1 5 0 -163.298 0.045 0.000 0.000 0.250 C2 N1 #1 C18 #15 H182 2 40 1 5 0 76.154 0.042 0.000 0.000 0.250 C2 N1 #1 C18 #15 H183 2 40 1 5 0 -43.958 0.042 0.000 0.000 0.250 C2 C3 #3 C4 #4 N5 2 2 3 10 1 -1.810 0.476 0.095 1.583 0.380 C2 C3 #3 C4 #4 O17 2 2 3 7 1 179.363 0.000 0.362 1.978 0.000 C2 C3 #3 C11 #11 O12 2 2 3 7 1 -1.583 0.363 0.362 1.978 0.000 C2 C3 #3 C11 #11 N13 2 2 3 10 1 178.647 0.001 0.095 1.583 0.380 C3 C2 #2 N1 #1 C9_ 2 2 40 1 0 -13.868 0.213 0.000 3.700 0.000 C3 C2 #2 N1 #1 C18 2 2 40 1 0 -177.897 0.005 0.000 3.700 0.000 C3 C4 #4 N5 #5 C6 2 3 10 1 2 171.413 0.134 0.000 6.000 0.000 C3 C4 #4 N5 #5 C9_ 2 3 10 1 2 21.467 0.804 0.000 6.000 0.000 C3 C11 #11 N13 #13 H131 2 3 10 28 2 -179.816 0.000 -0.287 7.142 0.120 C3 C11 #11 N13 #13 H132 2 3 10 28 2 -0.128 -0.167 -0.287 7.142 0.120 C4 C3 #3 C2 #2 H2 3 2 2 5 0 177.803 0.018 0.000 12.000 0.000 C4 C3 #3 C11 #11 O12 3 2 3 7 1 179.550 0.000 0.000 2.500 0.000 C4 C3 #3 C11 #11 N13 3 2 3 10 1 -0.220 0.000 0.000 2.500 0.000 C4 N5 #5 C6 #6 C7 3 10 1 1 0 -91.520 0.705 -1.027 0.694 0.948 C4 N5 #5 C6 #6 H61 3 10 1 5 0 30.482 -1.593 -2.099 1.363 0.021 C4 N5 #5 C6 #6 H62 3 10 1 5 0 147.877 0.236 -2.099 1.363 0.021 C4 N5 #5 C9_ #10 C9 3 10 1 1 0 89.311 0.631 -1.027 0.694 0.948 C4 N5 #5 C9_ #10 H92_ 3 10 1 5 0 -152.218 0.184 -2.099 1.363 0.021 N5 C4 #4 C3 #3 C11 10 3 2 3 1 177.074 0.007 0.000 2.500 0.000 N5 C6 #6 C7 #7 C8 10 1 1 1 0 -53.629 0.008 0.000 0.000 0.300 N5 C6 #6 C7 #7 H71 10 1 1 5 0 66.767 0.013 0.000 0.000 0.427 N5 C6 #6 C7 #7 H72 10 1 1 5 0 -175.631 0.006 0.000 0.000 0.427 N5 C9_ #10 N1 #1 C18 10 1 40 1 0 -165.322 0.035 0.000 0.000 0.250 N5 C9_ #10 C9 #9 C8 10 1 1 1 0 55.537 0.004 0.000 0.000 0.300 N5 C9_ #10 C9 #9 H91 10 1 1 5 0 -65.115 0.008 0.000 0.000 0.427 N5 C9_ #10 C9 #9 H92 10 1 1 5 0 176.861 0.003 0.000 0.000 0.427 C6 N5 #5 C4 #4 O17 1 10 3 7 0 -9.790 -0.272 -0.319 6.294 -0.147 C6 N5 #5 C9_ #10 C9 1 10 1 1 0 -61.814 0.001 0.000 0.000 0.300 C6 N5 #5 C9_ #10 H92_ 1 10 1 5 0 56.658 0.006 0.000 0.000 0.779 C6 C7 #7 C8 #8 C9 1 1 1 1 0 50.788 0.512 0.103 0.681 0.332 C6 C7 #7 C8 #8 H81 1 1 1 5 0 173.025 0.002 0.639 -0.630 0.264 C6 C7 #7 C8 #8 H82 1 1 1 5 0 -69.998 -0.110 0.639 -0.630 0.264 C7 C6 #6 N5 #5 C9_ 1 1 10 1 0 60.793 0.000 0.000 0.000 0.300 C7 C8 #8 C9 #9 C9_ 1 1 1 1 0 -51.578 0.517 0.103 0.681 0.332 C7 C8 #8 C9 #9 H91 1 1 1 5 0 69.880 -0.109 0.639 -0.630 0.264 C7 C8 #8 C9 #9 H92 1 1 1 5 0 -173.676 0.001 0.639 -0.630 0.264 C8 C7 #7 C6 #6 H61 1 1 1 5 0 -176.068 0.001 0.639 -0.630 0.264 C8 C7 #7 C6 #6 H62 1 1 1 5 0 65.452 -0.064 0.639 -0.630 0.264 C8 C9 #9 C9_ #10 H92_ 1 1 1 5 0 -61.109 -0.009 0.639 -0.630 0.264 C9 C8 #8 C7 #7 H71 1 1 1 5 0 -69.974 -0.110 0.639 -0.630 0.264 C9 C8 #8 C7 #7 H72 1 1 1 5 0 172.831 0.002 0.639 -0.630 0.264 C9 C9_ #10 N1 #1 C18 1 1 40 1 0 72.612 0.026 0.000 0.000 0.250 C9_ N1 #1 C2 #2 H2 1 40 2 5 0 166.582 0.199 0.000 3.700 0.000 C9_ N1 #1 C18 #15 H181 1 40 1 5 0 32.139 0.111 0.000 0.000 0.250 C9_ N1 #1 C18 #15 H182 1 40 1 5 0 -88.410 0.115 0.000 0.000 0.250 C9_ N1 #1 C18 #15 H183 1 40 1 5 0 151.478 0.115 0.000 0.000 0.250 C9_ N5 #5 C4 #4 O17 1 10 3 7 0 -159.735 0.708 -0.319 6.294 -0.147 C9_ N5 #5 C6 #6 H61 1 10 1 5 0 -177.206 0.004 0.000 0.000 0.779 C9_ N5 #5 C6 #6 H62 1 10 1 5 0 -59.811 0.000 0.000 0.000 0.779 C9_ C9 #9 C8 #8 H81 1 1 1 5 0 -173.821 0.001 0.639 -0.630 0.264 C9_ C9 #9 C8 #8 H82 1 1 1 5 0 69.216 -0.103 0.639 -0.630 0.264 C11 C3 #3 C2 #2 H2 3 2 2 5 0 -1.156 0.005 0.000 12.000 0.000 C11 C3 #3 C4 #4 O17 3 2 3 7 1 -1.753 0.002 0.000 2.500 0.000 O12 C11 #11 N13 #13 H131 7 3 10 28 0 0.407 0.981 1.435 4.975 -0.454 O12 C11 #11 N13 #13 H132 7 3 10 28 0 -179.905 0.000 1.435 4.975 -0.454 C18 N1 #1 C2 #2 H2 1 40 2 5 0 2.553 0.007 0.000 3.700 0.000 C18 N1 #1 C9_ #10 H92_ 1 40 1 5 0 -48.692 0.021 0.000 0.000 0.250 H61 C6 #6 C7 #7 H71 5 1 1 5 0 -55.673 -0.719 0.284 -1.386 0.314 H61 C6 #6 C7 #7 H72 5 1 1 5 0 61.930 -0.870 0.284 -1.386 0.314 H62 C6 #6 C7 #7 H71 5 1 1 5 0 -174.152 -0.006 0.284 -1.386 0.314 H62 C6 #6 C7 #7 H72 5 1 1 5 0 -56.549 -0.742 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H81 5 1 1 5 0 52.263 -0.625 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H82 5 1 1 5 0 169.240 -0.022 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H81 5 1 1 5 0 -64.932 -0.930 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H82 5 1 1 5 0 52.045 -0.619 0.284 -1.386 0.314 H81 C8 #8 C9 #9 H91 5 1 1 5 0 -52.363 -0.628 0.284 -1.386 0.314 H81 C8 #8 C9 #9 H92 5 1 1 5 0 64.081 -0.914 0.284 -1.386 0.314 H82 C8 #8 C9 #9 H91 5 1 1 5 0 -169.326 -0.021 0.284 -1.386 0.314 H82 C8 #8 C9 #9 H92 5 1 1 5 0 -52.882 -0.643 0.284 -1.386 0.314 H91 C9 #9 C9_ #10 H92_ 5 1 1 5 0 178.238 -0.001 0.284 -1.386 0.314 H92 C9 #9 C9_ #10 H92_ 5 1 1 5 0 60.214 -0.831 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -1.9632 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -63.939 27.504 61.493 -33.989 -93.092 1.649 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.799 2.087 3.354 -1.267 -45.114 3.938 0.070 N5 #5 C2 #2 2.738 3.490 5.198 -1.708 2.949 4.055 0.068 C6 #6 N1 #1 3.706 -0.060 0.139 -0.200 -16.679 3.914 0.070 C6 #6 C2 #2 4.184 -0.065 0.047 -0.112 -1.177 4.075 0.067 C6 #6 C3 #3 3.793 -0.048 0.164 -0.212 0.560 4.075 0.067 C7 #7 N1 #1 4.275 -0.056 0.022 -0.078 0.000 3.914 0.070 C7 #7 C3 #3 4.470 -0.053 0.020 -0.073 0.000 4.075 0.067 C7 #7 C4 #4 3.253 0.246 0.733 -0.487 0.000 3.961 0.068 C8 #8 N1 #1 3.824 -0.069 0.094 -0.163 0.000 3.914 0.070 C8 #8 C2 #2 4.635 -0.045 0.012 -0.057 0.000 4.075 0.067 C8 #8 C4 #4 3.865 -0.066 0.093 -0.159 0.000 3.961 0.068 C8 #8 N5 #5 2.872 1.440 2.476 -1.036 0.000 3.914 0.070 C9 #9 C2 #2 3.319 0.286 0.791 -0.505 0.000 4.075 0.067 C9 #9 C3 #3 3.684 -0.022 0.234 -0.257 0.000 4.075 0.067 C9 #9 C4 #4 3.277 0.211 0.676 -0.465 0.000 3.961 0.068 C9 #9 C6 #6 2.925 1.197 2.127 -0.929 0.000 3.938 0.068 C9_ #10 C3 #3 2.890 2.034 3.258 -1.224 1.632 4.075 0.067 C9_ #10 C7 #7 2.920 1.223 2.162 -0.939 0.000 3.938 0.068 C11 #11 N1 #1 3.741 -0.061 0.134 -0.195 -33.903 3.938 0.070 C11 #11 N5 #5 3.863 -0.069 0.089 -0.158 -25.870 3.938 0.070 C11 #11 C9_ #10 4.370 -0.052 0.019 -0.071 30.951 3.961 0.068 O12 #12 N1 #1 4.180 -0.050 0.015 -0.065 37.504 3.717 0.070 O12 #12 C2 #2 2.801 1.696 2.759 -1.063 2.490 3.916 0.061 O12 #12 C4 #4 3.756 -0.066 0.070 -0.136 -22.959 3.776 0.066 N13 #13 C2 #2 3.631 -0.010 0.268 -0.279 2.706 4.055 0.068 N13 #13 C4 #4 2.943 1.137 2.055 -0.918 -40.978 3.938 0.070 N13 #13 N5 #5 4.326 -0.054 0.018 -0.072 40.079 3.890 0.072 O17 #14 N1 #1 4.032 -0.058 0.024 -0.082 38.867 3.717 0.070 O17 #14 C2 #2 3.528 -0.017 0.223 -0.240 1.984 3.916 0.061 O17 #14 C6 #6 2.752 1.353 2.333 -0.980 -15.205 3.747 0.067 O17 #14 C7 #7 3.488 -0.049 0.164 -0.212 0.000 3.747 0.067 O17 #14 C9 #9 4.204 -0.048 0.015 -0.062 0.000 3.747 0.067 O17 #14 C9_ #10 3.601 -0.062 0.110 -0.173 -26.022 3.747 0.067 O17 #14 C11 #11 2.957 0.552 1.193 -0.641 -29.059 3.776 0.066 O17 #14 N13 #13 2.665 1.890 3.091 -1.200 55.770 3.717 0.070 C18 #15 C3 #3 3.731 -0.036 0.201 -0.236 0.700 4.075 0.067 C18 #15 C4 #4 4.258 -0.058 0.027 -0.084 17.515 3.961 0.068 C18 #15 N5 #5 3.719 -0.062 0.133 -0.195 -16.102 3.914 0.070 C18 #15 C8 #8 4.524 -0.043 0.011 -0.054 0.000 3.938 0.068 C18 #15 C9 #9 3.137 0.434 1.028 -0.594 0.000 3.938 0.068 H2 #16 C4 #4 3.423 -0.023 0.058 -0.081 6.623 3.633 0.027 H2 #16 N5 #5 3.823 -0.026 0.012 -0.037 -8.491 3.563 0.030 H2 #16 C9_ #10 3.401 -0.024 0.057 -0.081 7.245 3.599 0.028 H2 #16 C11 #11 2.635 0.651 1.089 -0.438 8.566 3.633 0.027 H2 #16 O12 #12 2.493 0.471 0.898 -0.428 -11.164 3.280 0.036 H2 #16 C18 #15 2.603 0.686 1.142 -0.456 5.197 3.599 0.028 H61 #17 C3 #3 4.053 -0.021 0.010 -0.032 0.000 3.793 0.025 H61 #17 C4 #4 2.577 0.840 1.345 -0.505 0.000 3.633 0.027 H61 #17 C8 #8 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028 H61 #17 C9_ #10 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028 H61 #17 O17 #14 2.393 0.799 1.355 -0.556 0.000 3.280 0.036 H62 #18 C4 #4 3.280 -0.009 0.098 -0.107 0.000 3.633 0.027 H62 #18 C8 #8 2.823 0.230 0.501 -0.271 0.000 3.599 0.028 H62 #18 C9 #9 3.314 -0.017 0.079 -0.096 0.000 3.599 0.028 H62 #18 C9_ #10 2.669 0.504 0.892 -0.388 0.000 3.599 0.028 H71 #19 C4 #4 3.084 0.045 0.204 -0.159 0.000 3.633 0.027 H71 #19 N5 #5 2.747 0.317 0.638 -0.321 0.000 3.563 0.030 H71 #19 C9 #9 2.853 0.194 0.448 -0.253 0.000 3.599 0.028 H71 #19 C9_ #10 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028 H71 #19 O17 #14 3.097 -0.031 0.075 -0.105 0.000 3.280 0.036 H71 #19 H61 #17 2.470 0.060 0.203 -0.143 0.000 2.970 0.022 H71 #19 H62 #18 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H72 #20 N5 #5 3.392 -0.027 0.055 -0.082 0.000 3.563 0.030 H72 #20 C9 #9 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H72 #20 C9_ #10 3.892 -0.023 0.010 -0.034 0.000 3.599 0.028 H72 #20 H61 #17 2.516 0.037 0.164 -0.127 0.000 2.970 0.022 H72 #20 H62 #18 2.487 0.050 0.187 -0.137 0.000 2.970 0.022 H81 #21 N5 #5 3.841 -0.025 0.011 -0.036 0.000 3.563 0.030 H81 #21 C6 #6 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H81 #21 C9_ #10 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H81 #21 H71 #19 2.437 0.080 0.236 -0.156 0.000 2.970 0.022 H81 #21 H72 #20 2.532 0.030 0.152 -0.122 0.000 2.970 0.022 H82 #22 N5 #5 3.337 -0.023 0.068 -0.091 0.000 3.563 0.030 H82 #22 C6 #6 2.842 0.207 0.467 -0.260 0.000 3.599 0.028 H82 #22 C9_ #10 2.827 0.226 0.495 -0.269 0.000 3.599 0.028 H82 #22 H62 #18 2.700 -0.009 0.071 -0.080 0.000 2.970 0.022 H82 #22 H71 #19 3.052 -0.021 0.015 -0.036 0.000 2.970 0.022 H82 #22 H72 #20 2.440 0.078 0.233 -0.155 0.000 2.970 0.022 H91 #23 N1 #1 2.731 0.344 0.677 -0.333 0.000 3.563 0.030 H91 #23 C2 #2 3.127 0.082 0.254 -0.172 0.000 3.793 0.025 H91 #23 C3 #3 3.322 0.010 0.126 -0.116 0.000 3.793 0.025 H91 #23 C4 #4 3.109 0.035 0.186 -0.151 0.000 3.633 0.027 H91 #23 N5 #5 2.743 0.324 0.648 -0.324 0.000 3.563 0.030 H91 #23 C6 #6 3.369 -0.022 0.065 -0.086 0.000 3.599 0.028 H91 #23 C7 #7 2.855 0.192 0.444 -0.252 0.000 3.599 0.028 H91 #23 C18 #15 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028 H91 #23 H71 #19 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022 H91 #23 H81 #21 2.441 0.077 0.231 -0.154 0.000 2.970 0.022 H91 #23 H82 #22 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022 H92 #24 N1 #1 2.760 0.296 0.608 -0.312 0.000 3.563 0.030 H92 #24 C2 #2 3.769 -0.025 0.027 -0.051 0.000 3.793 0.025 H92 #24 N5 #5 3.396 -0.027 0.055 -0.081 0.000 3.563 0.030 H92 #24 C7 #7 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H92 #24 C18 #15 2.868 0.178 0.423 -0.245 0.000 3.599 0.028 H92 #24 H81 #21 2.521 0.035 0.161 -0.125 0.000 2.970 0.022 H92 #24 H82 #22 2.438 0.079 0.234 -0.155 0.000 2.970 0.022 H92_ #25 C2 #2 3.294 0.017 0.140 -0.123 0.000 3.793 0.025 H92_ #25 C3 #3 3.813 -0.025 0.023 -0.047 0.000 3.793 0.025 H92_ #25 C4 #4 3.312 -0.013 0.088 -0.100 0.000 3.633 0.027 H92_ #25 C6 #6 2.624 0.624 1.057 -0.433 0.000 3.599 0.028 H92_ #25 C7 #7 3.245 -0.008 0.102 -0.110 0.000 3.599 0.028 H92_ #25 C8 #8 2.767 0.312 0.621 -0.309 0.000 3.599 0.028 H92_ #25 C18 #15 2.658 0.532 0.931 -0.399 0.000 3.599 0.028 H92_ #25 H62 #18 2.382 0.123 0.304 -0.181 0.000 2.970 0.022 H92_ #25 H82 #22 2.627 0.003 0.099 -0.096 0.000 2.970 0.022 H92_ #25 H91 #23 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022 H92_ #25 H92 #24 2.514 0.038 0.165 -0.127 0.000 2.970 0.022 H131 #26 C3 #3 3.350 -0.031 0.038 -0.069 0.781 3.403 0.031 H131 #26 O12 #12 2.478 -0.019 0.016 -0.035 -20.777 2.443 0.019 H132 #27 C3 #3 2.593 0.395 0.760 -0.365 1.004 3.403 0.031 H132 #27 C4 #4 2.548 0.339 0.688 -0.349 29.111 3.299 0.033 H132 #27 O17 #14 1.893 0.188 0.387 -0.199 -36.048 2.443 0.019 H181 #28 C2 #2 3.373 0.000 0.106 -0.106 0.000 3.793 0.025 H181 #28 C9 #9 3.261 -0.011 0.096 -0.107 0.000 3.599 0.028 H181 #28 C9_ #10 2.606 0.676 1.128 -0.452 0.000 3.599 0.028 H181 #28 H92 #24 2.858 -0.020 0.035 -0.055 0.000 2.970 0.022 H181 #28 H92_ #25 2.327 0.180 0.390 -0.210 0.000 2.970 0.022 H182 #29 C2 #2 2.901 0.294 0.573 -0.279 0.000 3.793 0.025 H182 #29 C9 #9 3.106 0.025 0.172 -0.146 0.000 3.599 0.028 H182 #29 C9_ #10 2.982 0.084 0.275 -0.191 0.000 3.599 0.028 H182 #29 H2 #16 2.870 -0.021 0.033 -0.054 0.000 2.970 0.022 H182 #29 H92 #24 2.589 0.012 0.118 -0.106 0.000 2.970 0.022 H183 #30 C2 #2 2.699 0.726 1.170 -0.443 0.000 3.793 0.025 H183 #30 C3 #3 4.006 -0.022 0.012 -0.034 0.000 3.793 0.025 H183 #30 C9_ #10 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028 H183 #30 H2 #16 2.461 0.064 0.211 -0.146 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-METHYL-2-DIMETHYLAMINOBENZOXAZOLIUM IODIDE MONOHYDRATE 981051409 New Structure Name/Conformational Index: DECRIM RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 10 9 EXOCYCLIC MULT BOND 5 6 SUBRING 1 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR N1 #2 NIM+ N3 #3 NCN+ C1 #4 CIM+ C2 #5 C5A C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 C5B C8 #11 CR C10 #12 CR C11 #13 CR H3 #14 HC H4 #15 HC H5 #16 HC H101 #17 HC H102 #18 HC H112 #19 HC H1 #20 HC H2 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 N1 #2 81 N3 #3 55 C1 #4 80 C2 #5 63 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 64 C8 #11 1 C10 #12 1 C11 #13 1 H3 #14 5 H4 #15 5 H5 #16 5 H101 #17 5 H102 #18 5 H112 #19 5 H1 #20 5 H2 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 0.500 N3 #3 0.500 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C10 #12 0.000 C11 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H101 #17 0.000 H102 #18 0.000 H112 #19 0.000 H1 #20 0.000 H2 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.333 N1 #2 -0.747 N3 #3 -0.811 C1 #4 0.925 C2 #5 0.140 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C7 #10 0.333 C8 #11 0.514 C10 #12 0.489 C11 #13 0.489 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H101 #17 0.000 H102 #18 0.000 H112 #19 0.000 H1 #20 0.150 H2 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -36.93865 Bond Stretching 1.49783 Angle Bending 5.76574 Out-of-Plane Bending 0.03343 Stretch-Bend -0.26790 Bond Torsion Rotatable Bonds 0.69693 Ring Bonds 0.25538 Total Torsion 0.95231 Nonbonded vdW Repulsion 45.54419 vdW Attraction -24.12331 Net vdW 21.42088 Electrostatic -66.34094 RMS gradient = 3.32E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #4 59 80 0 1.344 1.332 0.012 0.073 7.064 O1 #1 C2 #5 59 63 0 1.364 1.360 0.004 0.007 5.787 N1 #2 C1 #4 81 80 0 1.340 1.335 0.005 0.016 8.237 N1 #2 C7 #10 81 64 0 1.383 1.381 0.002 0.002 5.824 N1 #2 C8 #11 81 1 0 1.442 1.441 0.001 0.001 4.512 N3 #3 C1 #4 55 80 0 1.332 1.324 0.008 0.031 7.500 N3 #3 C10 #12 55 1 0 1.461 1.454 0.007 0.017 4.646 N3 #3 C11 #13 55 1 0 1.477 1.454 0.023 0.164 4.646 C2 #5 C3 #6 63 37 0 1.387 1.372 0.015 0.101 6.095 C2 #5 C7 #10 63 64 0 1.381 1.377 0.004 0.006 7.118 C3 #6 C4 #7 37 37 0 1.400 1.374 0.026 0.258 5.573 C3 #6 H3 #14 37 5 0 1.084 1.084 0.000 0.000 5.306 C4 #7 C5 #8 37 37 0 1.402 1.374 0.028 0.304 5.573 C4 #7 H4 #15 37 5 0 1.091 1.084 0.007 0.016 5.306 C5 #8 C6 #9 37 37 0 1.405 1.374 0.031 0.360 5.573 C5 #8 H5 #16 37 5 0 1.090 1.084 0.006 0.015 5.306 C6 #9 C7 #10 37 64 0 1.396 1.379 0.017 0.124 6.161 C6 #9 H1 #20 37 5 0 1.084 1.084 0.000 0.000 5.306 C8 #11 H8 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #11 H9 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766 C8 #11 H10 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #12 H101 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #12 H102 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #12 H2 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #13 H112 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #13 H6 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #13 H7 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.4978 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C2 80 59 63 0 106.946 105.341 1.605 0.089 1.599 C1 N1 #2 C7 80 81 64 0 106.981 113.176 -6.195 1.003 1.143 C1 N1 #2 C8 80 81 1 0 130.592 126.324 4.268 0.347 0.895 C7 N1 #2 C8 64 81 1 0 122.383 119.970 2.413 0.123 0.978 C1 N3 #3 C10 80 55 1 0 123.667 121.082 2.585 0.140 0.972 C1 N3 #3 C11 80 55 1 0 118.549 121.082 -2.533 0.139 0.972 C10 N3 #3 C11 1 55 1 0 117.605 119.946 -2.341 0.116 0.951 O1 C1 #4 N1 59 80 81 0 110.814 112.030 -1.216 0.047 1.439 O1 C1 #4 N3 59 80 55 0 117.833 120.263 -2.430 0.165 1.254 N1 C1 #4 N3 81 80 55 0 131.348 127.612 3.736 0.295 0.991 O1 C2 #5 C3 59 63 37 0 127.248 124.836 2.412 0.131 1.041 O1 C2 #5 C7 59 63 64 0 108.265 110.108 -1.843 0.078 1.035 C3 C2 #5 C7 37 63 64 0 124.486 122.881 1.605 0.038 0.679 C2 C3 #6 C4 63 37 37 0 115.374 111.243 4.131 0.174 0.478 C2 C3 #6 H3 63 37 5 0 122.420 121.238 1.182 0.021 0.702 C4 C3 #6 H3 37 37 5 0 122.206 120.571 1.635 0.033 0.563 C3 C4 #7 C5 37 37 37 0 121.512 119.977 1.535 0.034 0.669 C3 C4 #7 H4 37 37 5 0 119.244 120.571 -1.327 0.022 0.563 C5 C4 #7 H4 37 37 5 0 119.243 120.571 -1.328 0.022 0.563 C4 C5 #8 C6 37 37 37 0 121.465 119.977 1.488 0.032 0.669 C4 C5 #8 H5 37 37 5 0 119.117 120.571 -1.454 0.026 0.563 C6 C5 #8 H5 37 37 5 0 119.418 120.571 -1.153 0.017 0.563 C5 C6 #9 C7 37 37 64 0 117.043 112.567 4.476 0.180 0.423 C5 C6 #9 H1 37 37 5 0 119.867 120.571 -0.704 0.006 0.563 C7 C6 #9 H1 64 37 5 0 123.089 121.446 1.643 0.031 0.523 N1 C7 #10 C2 81 64 63 0 106.880 110.895 -4.015 0.423 1.164 N1 C7 #10 C6 81 64 37 0 132.999 124.856 8.143 1.257 0.917 C2 C7 #10 C6 63 64 37 0 120.120 117.966 2.154 0.091 0.906 N1 C8 #11 H8 81 1 5 0 111.628 107.870 3.758 0.217 0.721 N1 C8 #11 H9 81 1 5 0 109.651 107.870 1.781 0.049 0.721 N1 C8 #11 H10 81 1 5 0 109.223 107.870 1.353 0.029 0.721 H8 C8 #11 H9 5 1 5 0 107.117 108.836 -1.719 0.034 0.516 H8 C8 #11 H10 5 1 5 0 109.091 108.836 0.255 0.001 0.516 H9 C8 #11 H10 5 1 5 0 110.109 108.836 1.273 0.018 0.516 N3 C10 #12 H101 55 1 5 0 110.476 108.507 1.969 0.072 0.861 N3 C10 #12 H102 55 1 5 0 109.498 108.507 0.991 0.018 0.861 N3 C10 #12 H2 55 1 5 0 110.166 108.507 1.659 0.051 0.861 H101 C10 #12 H102 5 1 5 0 108.643 108.836 -0.193 0.000 0.516 H101 C10 #12 H2 5 1 5 0 107.409 108.836 -1.427 0.023 0.516 H102 C10 #12 H2 5 1 5 0 110.618 108.836 1.782 0.035 0.516 N3 C11 #13 H112 55 1 5 0 109.224 108.507 0.717 0.010 0.861 N3 C11 #13 H6 55 1 5 0 110.364 108.507 1.857 0.064 0.861 N3 C11 #13 H7 55 1 5 0 109.841 108.507 1.334 0.033 0.861 H112 C11 #13 H6 5 1 5 0 109.263 108.836 0.427 0.002 0.516 H112 C11 #13 H7 5 1 5 0 110.159 108.836 1.323 0.020 0.516 H6 C11 #13 H7 5 1 5 0 107.975 108.836 -0.861 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 5.7657 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C2 80 59 63 0 106.946 1.605 0.012 0.015 0.300 C2 O1 #1 C1 63 59 80 0 106.946 1.605 0.004 0.005 0.300 C1 N1 #2 C7 80 81 64 0 106.981 -6.195 0.005 -0.024 0.300 C7 N1 #2 C1 64 81 80 0 106.981 -6.195 0.002 -0.009 0.300 C1 N1 #2 C8 80 81 1 0 130.592 4.268 0.005 0.017 0.300 C8 N1 #2 C1 1 81 80 0 130.592 4.268 0.001 0.004 0.300 C7 N1 #2 C8 64 81 1 0 122.383 2.413 0.002 0.004 0.300 C8 N1 #2 C7 1 81 64 0 122.383 2.413 0.001 0.002 0.300 C1 N3 #3 C10 80 55 1 0 123.667 2.585 0.008 0.015 0.300 C10 N3 #3 C1 1 55 80 0 123.667 2.585 0.007 0.014 0.300 C1 N3 #3 C11 80 55 1 0 118.549 -2.533 0.008 -0.015 0.300 C11 N3 #3 C1 1 55 80 0 118.549 -2.533 0.023 -0.043 0.300 C10 N3 #3 C11 1 55 1 0 117.605 -2.341 0.007 -0.013 0.300 C11 N3 #3 C10 1 55 1 0 117.605 -2.341 0.023 -0.040 0.300 O1 C1 #4 N1 59 80 81 0 110.814 -1.216 0.012 -0.011 0.300 N1 C1 #4 O1 81 80 59 0 110.814 -1.216 0.005 -0.005 0.300 O1 C1 #4 N3 59 80 55 0 117.833 -2.430 0.012 -0.022 0.300 N3 C1 #4 O1 55 80 59 0 117.833 -2.430 0.008 -0.014 0.300 N1 C1 #4 N3 81 80 55 0 131.348 3.736 0.005 0.015 0.300 N3 C1 #4 N1 55 80 81 0 131.348 3.736 0.008 0.022 0.300 O1 C2 #5 C3 59 63 37 0 127.248 2.412 0.004 0.007 0.300 C3 C2 #5 O1 37 63 59 0 127.248 2.412 0.015 0.028 0.300 O1 C2 #5 C7 59 63 64 0 108.265 -1.843 0.004 -0.016 0.852 C7 C2 #5 O1 64 63 59 0 108.265 -1.843 0.004 -0.005 0.332 C3 C2 #5 C7 37 63 64 0 124.486 1.605 0.015 -0.003 -0.045 C7 C2 #5 C3 64 63 37 0 124.486 1.605 0.004 0.007 0.497 C2 C3 #6 C4 63 37 37 0 115.374 4.131 0.015 -0.034 -0.215 C4 C3 #6 C2 37 37 63 0 115.374 4.131 0.026 -0.047 -0.173 C2 C3 #6 H3 63 37 5 0 122.420 1.182 0.015 0.020 0.434 H3 C3 #6 C2 5 37 63 0 122.420 1.182 0.000 0.000 0.216 C4 C3 #6 H3 37 37 5 0 122.206 1.635 0.026 0.027 0.250 H3 C3 #6 C4 5 37 37 0 122.206 1.635 0.000 0.000 0.279 C3 C4 #7 C5 37 37 37 0 121.512 1.535 0.026 -0.041 -0.411 C5 C4 #7 C3 37 37 37 0 121.512 1.535 0.028 -0.045 -0.411 C3 C4 #7 H4 37 37 5 0 119.244 -1.327 0.026 -0.022 0.250 H4 C4 #7 C3 5 37 37 0 119.244 -1.327 0.007 -0.006 0.279 C5 C4 #7 H4 37 37 5 0 119.243 -1.328 0.028 -0.024 0.250 H4 C4 #7 C5 5 37 37 0 119.243 -1.328 0.007 -0.006 0.279 C4 C5 #8 C6 37 37 37 0 121.465 1.488 0.028 -0.043 -0.411 C6 C5 #8 C4 37 37 37 0 121.465 1.488 0.031 -0.047 -0.411 C4 C5 #8 H5 37 37 5 0 119.117 -1.454 0.028 -0.026 0.250 H5 C5 #8 C4 5 37 37 0 119.117 -1.454 0.006 -0.006 0.279 C6 C5 #8 H5 37 37 5 0 119.418 -1.153 0.031 -0.022 0.250 H5 C5 #8 C6 5 37 37 0 119.418 -1.153 0.006 -0.005 0.279 C5 C6 #9 C7 37 37 64 0 117.043 4.476 0.031 -0.080 -0.229 C7 C6 #9 C5 64 37 37 0 117.043 4.476 0.017 -0.044 -0.229 C5 C6 #9 H1 37 37 5 0 119.867 -0.704 0.031 -0.014 0.250 H1 C6 #9 C5 5 37 37 0 119.867 -0.704 0.000 0.000 0.279 C7 C6 #9 H1 64 37 5 0 123.089 1.643 0.017 0.026 0.364 H1 C6 #9 C7 5 37 64 0 123.089 1.643 0.000 0.000 0.167 N1 C7 #10 C2 81 64 63 0 106.880 -4.015 0.002 -0.006 0.300 C2 C7 #10 N1 63 64 81 0 106.880 -4.015 0.004 -0.011 0.300 N1 C7 #10 C6 81 64 37 0 132.999 8.143 0.002 0.012 0.300 C6 C7 #10 N1 37 64 81 0 132.999 8.143 0.017 0.104 0.300 C2 C7 #10 C6 63 64 37 0 120.120 2.154 0.004 0.006 0.299 C6 C7 #10 C2 37 64 63 0 120.120 2.154 0.017 0.005 0.059 N1 C8 #11 H8 81 1 5 0 111.628 3.758 0.001 0.004 0.300 H8 C8 #11 N1 5 1 81 0 111.628 3.758 0.000 0.000 0.100 N1 C8 #11 H9 81 1 5 0 109.651 1.781 0.001 0.002 0.300 H9 C8 #11 N1 5 1 81 0 109.651 1.781 -0.001 0.000 0.100 N1 C8 #11 H10 81 1 5 0 109.223 1.353 0.001 0.001 0.300 H10 C8 #11 N1 5 1 81 0 109.223 1.353 0.000 0.000 0.100 H8 C8 #11 H9 5 1 5 0 107.117 -1.719 0.000 0.000 0.115 H9 C8 #11 H8 5 1 5 0 107.117 -1.719 -0.001 0.000 0.115 H8 C8 #11 H10 5 1 5 0 109.091 0.255 0.000 0.000 0.115 H10 C8 #11 H8 5 1 5 0 109.091 0.255 0.000 0.000 0.115 H9 C8 #11 H10 5 1 5 0 110.109 1.273 -0.001 0.000 0.115 H10 C8 #11 H9 5 1 5 0 110.109 1.273 0.000 0.000 0.115 N3 C10 #12 H101 55 1 5 0 110.476 1.969 0.007 0.014 0.397 H101 C10 #12 N3 5 1 55 0 110.476 1.969 0.002 0.000 0.030 N3 C10 #12 H102 55 1 5 0 109.498 0.991 0.007 0.007 0.397 H102 C10 #12 N3 5 1 55 0 109.498 0.991 0.000 0.000 0.030 N3 C10 #12 H2 55 1 5 0 110.166 1.659 0.007 0.012 0.397 H2 C10 #12 N3 5 1 55 0 110.166 1.659 0.000 0.000 0.030 H101 C10 #12 H102 5 1 5 0 108.643 -0.193 0.002 0.000 0.115 H102 C10 #12 H101 5 1 5 0 108.643 -0.193 0.000 0.000 0.115 H101 C10 #12 H2 5 1 5 0 107.409 -1.427 0.002 -0.001 0.115 H2 C10 #12 H101 5 1 5 0 107.409 -1.427 0.000 0.000 0.115 H102 C10 #12 H2 5 1 5 0 110.618 1.782 0.000 0.000 0.115 H2 C10 #12 H102 5 1 5 0 110.618 1.782 0.000 0.000 0.115 N3 C11 #13 H112 55 1 5 0 109.224 0.717 0.023 0.016 0.397 H112 C11 #13 N3 5 1 55 0 109.224 0.717 0.001 0.000 0.030 N3 C11 #13 H6 55 1 5 0 110.364 1.857 0.023 0.042 0.397 H6 C11 #13 N3 5 1 55 0 110.364 1.857 0.001 0.000 0.030 N3 C11 #13 H7 55 1 5 0 109.841 1.334 0.023 0.030 0.397 H7 C11 #13 N3 5 1 55 0 109.841 1.334 0.001 0.000 0.030 H112 C11 #13 H6 5 1 5 0 109.263 0.427 0.001 0.000 0.115 H6 C11 #13 H112 5 1 5 0 109.263 0.427 0.001 0.000 0.115 H112 C11 #13 H7 5 1 5 0 110.159 1.323 0.001 0.000 0.115 H7 C11 #13 H112 5 1 5 0 110.159 1.323 0.001 0.001 0.115 H6 C11 #13 H7 5 1 5 0 107.975 -0.861 0.001 0.000 0.115 H7 C11 #13 H6 5 1 5 0 107.975 -0.861 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2679 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C7 C8 #11 80 81 64 1 -1.843 0.002 0.025 C1 N1 C8 C7 #10 80 81 1 64 2.322 0.003 0.025 C7 N1 C8 C1 #4 64 81 1 80 -2.088 0.002 0.025 C1 N3 C10 C11 #13 80 55 1 1 4.381 0.008 0.020 C1 N3 C11 C10 #12 80 55 1 1 -4.151 0.008 0.020 C10 N3 C11 C1 #4 1 55 1 80 4.114 0.007 0.020 O1 C1 N1 N3 #3 59 80 81 55 0.580 0.001 0.080 O1 C1 N3 N1 #2 59 80 55 81 -0.613 0.001 0.080 N1 C1 N3 O1 #1 81 80 55 59 0.722 0.001 0.080 O1 C2 C3 C7 #10 59 63 37 64 -0.245 0.000 0.050 O1 C2 C7 C3 #6 59 63 64 37 0.205 0.000 0.050 C3 C2 C7 O1 #1 37 63 64 59 -0.236 0.000 0.050 C2 C3 C4 H3 #14 63 37 37 5 0.000 0.000 0.008 C2 C3 H3 C4 #7 63 37 5 37 0.000 0.000 0.008 C4 C3 H3 C2 #5 37 37 5 63 0.000 0.000 0.008 C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H1 #20 37 37 64 5 -0.208 0.000 0.012 C5 C6 H1 C7 #10 37 37 5 64 0.213 0.000 0.012 C7 C6 H1 C5 #8 64 37 5 37 -0.221 0.000 0.012 N1 C7 C2 C6 #9 81 64 63 37 -0.363 0.000 0.040 N1 C7 C6 C2 #5 81 64 37 63 0.475 0.000 0.040 C2 C7 C6 N1 #2 63 64 37 81 -0.402 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0334 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #4 N1 #2 C7 59 80 81 64 0 -3.465 0.015 0.000 4.000 0.000 O1 C1 #4 N1 #2 C8 59 80 81 1 0 174.107 0.042 0.000 4.000 0.000 O1 C1 #4 N3 #3 C10 59 80 55 1 0 166.395 0.266 0.000 4.800 0.000 O1 C1 #4 N3 #3 C11 59 80 55 1 0 -8.616 0.108 0.000 4.800 0.000 O1 C2 #5 C3 #6 C4 59 63 37 37 0 179.890 0.000 0.000 7.000 0.000 O1 C2 #5 C3 #6 H3 59 63 37 5 0 -0.149 0.000 0.000 7.000 0.000 O1 C2 #5 C7 #10 N1 59 63 64 81 0 -0.332 0.000 0.000 7.000 0.000 O1 C2 #5 C7 #10 C6 59 63 64 37 0 -179.912 0.000 0.000 7.000 0.000 N1 C1 #4 O1 #1 C2 81 80 59 63 0 3.259 0.012 0.000 3.600 0.000 N1 C1 #4 N3 #3 C10 81 80 55 1 0 -12.789 0.235 0.000 4.800 0.000 N1 C1 #4 N3 #3 C11 81 80 55 1 0 172.201 0.088 0.000 4.800 0.000 N1 C7 #10 C2 #5 C3 81 64 63 37 0 179.418 0.001 0.000 7.000 0.000 N1 C7 #10 C6 #9 C5 81 64 37 37 0 -179.444 0.001 0.000 7.000 0.000 N1 C7 #10 C6 #9 H1 81 64 37 5 0 0.804 0.001 0.000 7.000 0.000 N3 C1 #4 O1 #1 C2 55 80 59 63 0 -176.085 0.017 0.000 3.600 0.000 N3 C1 #4 N1 #2 C7 55 80 81 64 0 175.762 0.022 0.000 4.000 0.000 N3 C1 #4 N1 #2 C8 55 80 81 1 0 -6.665 0.054 0.000 4.000 0.000 C1 O1 #1 C2 #5 C3 80 59 63 37 0 178.530 0.005 0.000 7.000 0.000 C1 O1 #1 C2 #5 C7 80 59 63 64 0 -1.728 0.006 0.000 7.000 0.000 C1 N1 #2 C7 #10 C2 80 81 64 63 0 2.271 0.009 0.000 6.000 0.000 C1 N1 #2 C7 #10 C6 80 81 64 37 0 -178.226 0.006 0.000 6.000 0.000 C1 N1 #2 C8 #11 H8 80 81 1 5 0 -157.121 0.000 0.000 0.000 0.000 C1 N1 #2 C8 #11 H9 80 81 1 5 0 -38.581 0.000 0.000 0.000 0.000 C1 N1 #2 C8 #11 H10 80 81 1 5 0 82.158 0.000 0.000 0.000 0.000 C1 N3 #3 C10 #12 H101 80 55 1 5 0 -158.550 0.000 0.000 0.000 0.000 C1 N3 #3 C10 #12 H102 80 55 1 5 0 81.833 0.000 0.000 0.000 0.000 C1 N3 #3 C10 #12 H2 80 55 1 5 0 -40.036 0.000 0.000 0.000 0.000 C1 N3 #3 C11 #13 H112 80 55 1 5 0 73.102 0.000 0.000 0.000 0.000 C1 N3 #3 C11 #13 H6 80 55 1 5 0 -166.758 0.000 0.000 0.000 0.000 C1 N3 #3 C11 #13 H7 80 55 1 5 0 -47.818 0.000 0.000 0.000 0.000 C2 C3 #6 C4 #7 C5 63 37 37 37 0 -0.065 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 H4 63 37 37 5 0 179.931 0.000 0.000 7.000 0.000 C2 C7 #10 N1 #2 C8 63 64 81 1 0 -175.547 0.036 0.000 6.000 0.000 C2 C7 #10 C6 #9 C5 63 64 37 37 0 0.006 0.000 0.000 7.000 0.000 C2 C7 #10 C6 #9 H1 63 64 37 5 0 -179.746 0.000 0.000 7.000 0.000 C3 C2 #5 C7 #10 C6 37 63 64 37 0 -0.162 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 -0.078 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H5 37 37 37 5 0 179.956 0.000 0.000 7.000 0.000 C4 C3 #6 C2 #5 C7 37 37 63 64 0 0.187 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 C7 37 37 37 64 0 0.107 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 H1 37 37 37 5 0 179.868 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 H3 37 37 37 5 0 179.974 0.000 0.000 7.000 0.000 C6 C5 #8 C4 #7 H4 37 37 37 5 0 179.926 0.000 0.000 7.000 0.000 C6 C7 #10 N1 #2 C8 37 64 81 1 0 3.957 0.029 0.000 6.000 0.000 C7 N1 #2 C8 #11 H8 64 81 1 5 0 20.129 0.000 0.000 0.000 0.000 C7 N1 #2 C8 #11 H9 64 81 1 5 0 138.669 0.000 0.000 0.000 0.000 C7 N1 #2 C8 #11 H10 64 81 1 5 0 -100.592 0.000 0.000 0.000 0.000 C7 C2 #5 C3 #6 H3 64 63 37 5 0 -179.852 0.000 0.000 7.000 0.000 C7 C6 #9 C5 #8 H5 64 37 37 5 0 -179.927 0.000 0.000 7.000 0.000 C10 N3 #3 C11 #13 H112 1 55 1 5 0 -102.213 0.000 0.000 0.000 0.000 C10 N3 #3 C11 #13 H6 1 55 1 5 0 17.927 0.000 0.000 0.000 0.000 C10 N3 #3 C11 #13 H7 1 55 1 5 0 136.867 0.000 0.000 0.000 0.000 C11 N3 #3 C10 #12 H101 1 55 1 5 0 16.505 0.000 0.000 0.000 0.000 C11 N3 #3 C10 #12 H102 1 55 1 5 0 -103.112 0.000 0.000 0.000 0.000 C11 N3 #3 C10 #12 H2 1 55 1 5 0 135.018 0.000 0.000 0.000 0.000 H3 C3 #6 C4 #7 H4 5 37 37 5 0 -0.030 0.000 0.000 7.000 0.000 H4 C4 #7 C5 #8 H5 5 37 37 5 0 -0.041 0.000 0.000 7.000 0.000 H5 C5 #8 C6 #9 H1 5 37 37 5 0 -0.166 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.9523 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -44.223 21.421 45.544 -24.123 -66.341 0.697 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N3 #3 3.426 0.062 0.399 -0.338 -8.134 3.975 0.064 C3 #6 N1 #2 3.561 -0.010 0.253 -0.263 7.729 3.975 0.064 C3 #6 C1 #4 3.528 0.041 0.368 -0.327 -9.657 4.055 0.066 C4 #7 O1 #1 3.666 -0.047 0.140 -0.187 3.348 3.916 0.061 C4 #7 N1 #2 4.123 -0.061 0.040 -0.101 8.916 3.975 0.064 C4 #7 C1 #4 4.488 -0.050 0.018 -0.068 -10.153 4.055 0.066 C5 #8 O1 #1 4.076 -0.057 0.036 -0.094 4.020 3.916 0.061 C5 #8 N1 #2 3.740 -0.053 0.139 -0.191 7.363 3.975 0.064 C5 #8 C1 #4 4.505 -0.049 0.017 -0.066 -10.115 4.055 0.066 C5 #8 C2 #5 2.728 4.976 7.134 -2.157 -1.883 4.193 0.068 C6 #9 O1 #1 3.544 -0.022 0.212 -0.233 3.462 3.916 0.061 C6 #9 C1 #4 3.569 0.018 0.321 -0.303 -9.549 4.055 0.066 C6 #9 C3 #6 2.867 3.067 4.640 -1.574 1.921 4.193 0.068 C7 #10 N3 #3 3.503 0.015 0.308 -0.293 -18.931 3.975 0.064 C7 #10 C4 #7 2.772 4.285 6.235 -1.951 -4.408 4.193 0.068 C8 #11 O1 #1 3.621 -0.064 0.103 -0.166 -11.612 3.747 0.067 C8 #11 N3 #3 3.162 0.208 0.673 -0.465 -32.320 3.819 0.068 C8 #11 C2 #5 3.602 0.010 0.308 -0.297 4.908 4.075 0.067 C8 #11 C5 #8 4.496 -0.051 0.018 -0.070 -5.631 4.075 0.067 C8 #11 C6 #9 3.115 0.801 1.560 -0.759 -6.068 4.075 0.067 C10 #12 O1 #1 3.657 -0.065 0.091 -0.156 -10.952 3.747 0.067 C10 #12 N1 #2 3.044 0.431 1.025 -0.594 -29.430 3.819 0.068 C10 #12 C2 #5 4.623 -0.045 0.013 -0.058 4.870 4.075 0.067 C10 #12 C7 #10 4.352 -0.058 0.028 -0.086 12.295 4.075 0.067 C10 #12 C8 #11 3.117 0.482 1.100 -0.618 26.383 3.938 0.068 C11 #13 O1 #1 2.674 1.901 3.080 -1.178 -14.905 3.747 0.067 C11 #13 N1 #2 3.718 -0.067 0.096 -0.163 -24.169 3.819 0.068 C11 #13 C2 #5 4.027 -0.066 0.077 -0.144 5.582 4.075 0.067 C11 #13 C7 #10 4.529 -0.050 0.017 -0.066 11.820 4.075 0.067 H3 #14 O1 #1 2.799 0.050 0.253 -0.203 -4.366 3.280 0.036 H3 #14 C5 #8 3.437 -0.009 0.084 -0.094 -1.607 3.793 0.025 H3 #14 C6 #9 3.951 -0.023 0.015 -0.038 -1.867 3.793 0.025 H3 #14 C7 #10 3.432 -0.009 0.086 -0.094 3.573 3.793 0.025 H4 #15 C2 #5 3.354 0.003 0.113 -0.109 1.536 3.793 0.025 H4 #15 C6 #9 3.427 -0.008 0.087 -0.095 -1.612 3.793 0.025 H4 #15 C7 #10 3.862 -0.024 0.019 -0.044 4.240 3.793 0.025 H4 #15 H3 #14 2.511 0.039 0.168 -0.129 2.188 2.970 0.022 H5 #16 C2 #5 3.818 -0.024 0.023 -0.047 1.803 3.793 0.025 H5 #16 C3 #6 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025 H5 #16 C7 #10 3.383 -0.002 0.102 -0.104 3.624 3.793 0.025 H5 #16 H4 #15 2.466 0.062 0.207 -0.145 2.228 2.970 0.022 H101 #17 C1 #4 3.326 -0.022 0.068 -0.090 0.000 3.563 0.029 H101 #17 C11 #13 2.566 0.810 1.310 -0.500 0.000 3.599 0.028 H102 #18 N1 #2 3.267 -0.030 0.056 -0.087 0.000 3.409 0.033 H102 #18 C1 #4 2.922 0.107 0.316 -0.209 0.000 3.563 0.029 H102 #18 C8 #11 3.025 0.060 0.234 -0.174 0.000 3.599 0.028 H102 #18 C11 #13 3.112 0.023 0.168 -0.145 0.000 3.599 0.028 H112 #19 O1 #1 2.760 0.075 0.298 -0.222 0.000 3.280 0.036 H112 #19 C1 #4 2.802 0.227 0.501 -0.274 0.000 3.563 0.029 H112 #19 C10 #12 3.103 0.027 0.174 -0.147 0.000 3.599 0.028 H112 #19 H101 #17 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H1 #20 N1 #2 2.933 0.034 0.208 -0.175 -9.355 3.409 0.033 H1 #20 C2 #5 3.407 -0.005 0.094 -0.099 1.513 3.793 0.025 H1 #20 C3 #6 3.951 -0.023 0.015 -0.038 -1.867 3.793 0.025 H1 #20 C4 #7 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025 H1 #20 C8 #11 2.975 0.089 0.282 -0.193 8.464 3.599 0.028 H1 #20 H5 #16 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H2 #21 N1 #2 2.901 0.049 0.237 -0.187 0.000 3.409 0.033 H2 #21 C1 #4 2.679 0.434 0.798 -0.365 0.000 3.563 0.029 H2 #21 C8 #11 2.753 0.334 0.653 -0.319 0.000 3.599 0.028 H2 #21 C11 #13 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028 H6 #22 C1 #4 3.313 -0.021 0.072 -0.093 0.000 3.563 0.029 H6 #22 C10 #12 2.574 0.782 1.272 -0.490 0.000 3.599 0.028 H6 #22 H101 #17 2.235 0.320 0.592 -0.272 0.000 2.970 0.022 H6 #22 H102 #18 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022 H7 #23 O1 #1 2.547 0.346 0.719 -0.373 0.000 3.280 0.036 H7 #23 C1 #4 2.643 0.517 0.915 -0.398 0.000 3.563 0.029 H7 #23 C2 #5 3.851 -0.024 0.020 -0.044 0.000 3.793 0.025 H7 #23 C10 #12 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028 H8 #24 C1 #4 3.370 -0.025 0.058 -0.083 0.000 3.563 0.029 H8 #24 C2 #5 3.923 -0.023 0.016 -0.039 0.000 3.793 0.025 H8 #24 C6 #9 2.760 0.559 0.942 -0.384 0.000 3.793 0.025 H8 #24 C7 #10 2.618 1.009 1.547 -0.538 0.000 3.793 0.025 H8 #24 H1 #20 2.313 0.198 0.416 -0.218 0.000 2.970 0.022 H9 #25 N3 #3 3.026 0.001 0.144 -0.142 0.000 3.409 0.033 H9 #25 C1 #4 2.766 0.278 0.575 -0.297 0.000 3.563 0.029 H9 #25 C6 #9 4.028 -0.022 0.011 -0.033 0.000 3.793 0.025 H9 #25 C7 #10 3.276 0.022 0.149 -0.128 0.000 3.793 0.025 H9 #25 C10 #12 2.742 0.353 0.680 -0.327 0.000 3.599 0.028 H9 #25 H102 #18 2.294 0.224 0.454 -0.230 0.000 2.970 0.022 H9 #25 H2 #21 2.652 -0.002 0.088 -0.090 0.000 2.970 0.022 H10 #26 N3 #3 3.440 -0.033 0.029 -0.062 0.000 3.409 0.033 H10 #26 C1 #4 2.994 0.062 0.240 -0.178 0.000 3.563 0.029 H10 #26 C6 #9 3.609 -0.022 0.046 -0.068 0.000 3.793 0.025 H10 #26 C7 #10 3.056 0.129 0.329 -0.200 0.000 3.793 0.025 H10 #26 C10 #12 3.098 0.028 0.177 -0.149 0.000 3.599 0.028 H10 #26 H2 #21 2.377 0.127 0.311 -0.183 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,5,7-TRICHLORO-3-METHYL-3H-INDOL-2-ONE 981051409 New Structure Name/Conformational Index: DEDCIY RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 9 8 EXOCYCLIC MULT BOND 10 11 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 O=CN N1 #5 NC=O C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 C=ON C8 #13 CR C9 #14 CR H2 #15 HC H6 #16 HC H1 #17 HNCO H91 #18 HC H92 #19 HC H93 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 7 N1 #5 10 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 3 C8 #13 1 C9 #14 1 H2 #15 5 H6 #16 5 H1 #17 28 H91 #18 5 H92 #19 5 H93 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 H2 #15 0.000 H6 #16 0.000 H1 #17 0.000 H91 #18 0.000 H92 #19 0.000 H93 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.177 CL2 #2 -0.177 CL3 #3 -0.290 O1 #4 -0.570 N1 #5 -0.547 C1 #6 0.177 C2 #7 -0.150 C3 #8 0.177 C4 #9 0.117 C5 #10 -0.143 C6 #11 -0.150 C7 #12 0.569 C8 #13 0.494 C9 #14 0.000 H2 #15 0.150 H6 #16 0.150 H1 #17 0.370 H91 #18 0.000 H92 #19 0.000 H93 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 42.76262 Bond Stretching 2.46977 Angle Bending 13.56077 Out-of-Plane Bending 0.00332 Stretch-Bend -0.76590 Bond Torsion Rotatable Bonds -0.18642 Ring Bonds 5.51779 Total Torsion 5.33137 Nonbonded vdW Repulsion 39.45395 vdW Attraction -23.29604 Net vdW 16.15791 Electrostatic 6.00537 RMS gradient = 3.32E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #6 12 37 0 1.722 1.721 0.001 0.000 3.378 CL2 #2 C3 #8 12 37 0 1.717 1.721 -0.004 0.003 3.378 CL3 #3 C8 #13 12 1 0 1.782 1.773 0.009 0.017 2.974 O1 #4 C7 #12 7 3 0 1.221 1.222 -0.001 0.002 12.950 N1 #5 C4 #9 10 37 0 1.390 1.395 -0.005 0.009 5.482 N1 #5 C7 #12 10 3 0 1.392 1.369 0.023 0.216 5.829 N1 #5 H1 #17 10 28 0 1.012 1.015 -0.003 0.006 6.663 C1 #6 C2 #7 37 37 0 1.405 1.374 0.031 0.359 5.573 C1 #6 C6 #11 37 37 0 1.399 1.374 0.025 0.239 5.573 C2 #7 C3 #8 37 37 0 1.395 1.374 0.021 0.166 5.573 C2 #7 H2 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C3 #8 C4 #9 37 37 0 1.385 1.374 0.011 0.044 5.573 C4 #9 C5 #10 37 37 0 1.397 1.374 0.023 0.197 5.573 C5 #10 C6 #11 37 37 0 1.387 1.374 0.013 0.068 5.573 C5 #10 C8 #13 37 1 0 1.509 1.486 0.023 0.179 4.957 C6 #11 H6 #16 37 5 0 1.087 1.084 0.003 0.002 5.306 C7 #12 C8 #13 3 1 0 1.550 1.492 0.058 0.901 4.190 C8 #13 C9 #14 1 1 0 1.521 1.508 0.013 0.047 4.258 C9 #14 H91 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #14 H92 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #14 H93 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 2.4698 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 N1 #5 C7 37 10 3 0 111.663 118.596 -6.933 1.130 1.023 C4 N1 #5 H1 37 10 28 0 125.135 118.227 6.908 0.625 0.628 C7 N1 #5 H1 3 10 28 0 123.200 120.277 2.923 0.105 0.575 CL1 C1 #6 C2 12 37 37 0 119.283 118.495 0.788 0.013 0.950 CL1 C1 #6 C6 12 37 37 0 119.267 118.495 0.772 0.012 0.950 C2 C1 #6 C6 37 37 37 0 121.450 119.977 1.473 0.032 0.669 C1 C2 #7 C3 37 37 37 0 119.952 119.977 -0.025 0.000 0.669 C1 C2 #7 H2 37 37 5 0 119.926 120.571 -0.645 0.005 0.563 C3 C2 #7 H2 37 37 5 0 120.123 120.571 -0.448 0.002 0.563 CL2 C3 #8 C2 12 37 37 0 120.337 118.495 1.842 0.070 0.950 CL2 C3 #8 C4 12 37 37 0 121.480 118.495 2.985 0.182 0.950 C2 C3 #8 C4 37 37 37 0 118.182 119.977 -1.795 0.048 0.669 N1 C4 #9 C3 10 37 37 0 128.207 117.918 10.289 2.208 1.025 N1 C4 #9 C5 10 37 37 0 109.738 117.918 -8.180 1.589 1.025 C3 C4 #9 C5 37 37 37 0 122.054 119.977 2.077 0.062 0.669 C4 C5 #10 C6 37 37 37 0 120.288 119.977 0.311 0.001 0.669 C4 C5 #10 C8 37 37 1 0 109.414 120.419 -11.005 2.296 0.803 C6 C5 #10 C8 37 37 1 0 130.298 120.419 9.879 1.599 0.803 C1 C6 #11 C5 37 37 37 0 118.074 119.977 -1.903 0.054 0.669 C1 C6 #11 H6 37 37 5 0 120.850 120.571 0.279 0.001 0.563 C5 C6 #11 H6 37 37 5 0 121.073 120.571 0.502 0.003 0.563 O1 C7 #12 N1 7 3 10 0 124.882 127.152 -2.270 0.104 0.907 O1 C7 #12 C8 7 3 1 0 127.872 124.410 3.462 0.240 0.938 N1 C7 #12 C8 10 3 1 0 107.243 112.735 -5.492 0.676 0.984 CL3 C8 #13 C5 12 1 37 0 109.975 109.030 0.945 0.021 1.076 CL3 C8 #13 C7 12 1 3 0 108.362 106.064 2.298 0.129 1.136 CL3 C8 #13 C9 12 1 1 0 111.084 108.679 2.405 0.132 1.056 C5 C8 #13 C7 37 1 3 0 101.926 109.833 -7.907 1.462 1.011 C5 C8 #13 C9 37 1 1 0 113.807 108.617 5.190 0.430 0.756 C7 C8 #13 C9 3 1 1 0 111.228 107.517 3.711 0.229 0.777 C8 C9 #14 H91 1 1 5 0 111.303 110.549 0.754 0.008 0.636 C8 C9 #14 H92 1 1 5 0 111.138 110.549 0.589 0.005 0.636 C8 C9 #14 H93 1 1 5 0 111.702 110.549 1.153 0.018 0.636 H91 C9 #14 H92 5 1 5 0 107.019 108.836 -1.817 0.038 0.516 H91 C9 #14 H93 5 1 5 0 108.042 108.836 -0.794 0.007 0.516 H92 C9 #14 H93 5 1 5 0 107.420 108.836 -1.416 0.023 0.516 TOTAL ANGLE STRAIN ENERGY = 13.5608 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 N1 #5 C7 37 10 3 0 111.663 -6.933 -0.005 0.024 0.300 C7 N1 #5 C4 3 10 37 0 111.663 -6.933 0.023 -0.121 0.300 C4 N1 #5 H1 37 10 28 0 125.135 6.908 -0.005 -0.024 0.300 H1 N1 #5 C4 28 10 37 0 125.135 6.908 -0.003 -0.006 0.100 C7 N1 #5 H1 3 10 28 0 123.200 2.923 0.023 0.023 0.137 H1 N1 #5 C7 28 10 3 0 123.200 2.923 -0.003 -0.002 0.066 CL1 C1 #6 C2 12 37 37 0 119.283 0.788 0.001 0.001 0.500 C2 C1 #6 CL1 37 37 12 0 119.283 0.788 0.031 0.018 0.300 CL1 C1 #6 C6 12 37 37 0 119.267 0.772 0.001 0.001 0.500 C6 C1 #6 CL1 37 37 12 0 119.267 0.772 0.025 0.015 0.300 C2 C1 #6 C6 37 37 37 0 121.450 1.473 0.031 -0.047 -0.411 C6 C1 #6 C2 37 37 37 0 121.450 1.473 0.025 -0.038 -0.411 C1 C2 #7 C3 37 37 37 0 119.952 -0.025 0.031 0.001 -0.411 C3 C2 #7 C1 37 37 37 0 119.952 -0.025 0.021 0.001 -0.411 C1 C2 #7 H2 37 37 5 0 119.926 -0.645 0.031 -0.012 0.250 H2 C2 #7 C1 5 37 37 0 119.926 -0.645 0.003 -0.001 0.279 C3 C2 #7 H2 37 37 5 0 120.123 -0.448 0.021 -0.006 0.250 H2 C2 #7 C3 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279 CL2 C3 #8 C2 12 37 37 0 120.337 1.842 -0.004 -0.008 0.500 C2 C3 #8 CL2 37 37 12 0 120.337 1.842 0.021 0.029 0.300 CL2 C3 #8 C4 12 37 37 0 121.480 2.985 -0.004 -0.014 0.500 C4 C3 #8 CL2 37 37 12 0 121.480 2.985 0.011 0.024 0.300 C2 C3 #8 C4 37 37 37 0 118.182 -1.795 0.021 0.039 -0.411 C4 C3 #8 C2 37 37 37 0 118.182 -1.795 0.011 0.020 -0.411 N1 C4 #9 C3 10 37 37 0 128.207 10.289 -0.005 -0.036 0.300 C3 C4 #9 N1 37 37 10 0 128.207 10.289 0.011 0.082 0.300 N1 C4 #9 C5 10 37 37 0 109.738 -8.180 -0.005 0.029 0.300 C5 C4 #9 N1 37 37 10 0 109.738 -8.180 0.023 -0.140 0.300 C3 C4 #9 C5 37 37 37 0 122.054 2.077 0.011 -0.023 -0.411 C5 C4 #9 C3 37 37 37 0 122.054 2.077 0.023 -0.049 -0.411 C4 C5 #10 C6 37 37 37 0 120.288 0.311 0.023 -0.007 -0.411 C6 C5 #10 C4 37 37 37 0 120.288 0.311 0.013 -0.004 -0.411 C4 C5 #10 C8 37 37 1 0 109.414 -11.005 0.023 -0.195 0.311 C8 C5 #10 C4 1 37 37 0 109.414 -11.005 0.023 -0.307 0.485 C6 C5 #10 C8 37 37 1 0 130.298 9.879 0.013 0.102 0.311 C8 C5 #10 C6 1 37 37 0 130.298 9.879 0.023 0.276 0.485 C1 C6 #11 C5 37 37 37 0 118.074 -1.903 0.025 0.049 -0.411 C5 C6 #11 C1 37 37 37 0 118.074 -1.903 0.013 0.026 -0.411 C1 C6 #11 H6 37 37 5 0 120.850 0.279 0.025 0.004 0.250 H6 C6 #11 C1 5 37 37 0 120.850 0.279 0.003 0.000 0.279 C5 C6 #11 H6 37 37 5 0 121.073 0.502 0.013 0.004 0.250 H6 C6 #11 C5 5 37 37 0 121.073 0.502 0.003 0.001 0.279 O1 C7 #12 N1 7 3 10 0 124.882 -2.270 -0.001 0.006 0.771 N1 C7 #12 O1 10 3 7 0 124.882 -2.270 0.023 -0.047 0.353 O1 C7 #12 C8 7 3 1 0 127.872 3.462 -0.001 -0.011 0.856 C8 C7 #12 O1 1 3 7 0 127.872 3.462 0.058 0.078 0.154 N1 C7 #12 C8 10 3 1 0 107.243 -5.492 0.023 -0.235 0.732 C8 C7 #12 N1 1 3 10 0 107.243 -5.492 0.058 -0.178 0.223 CL3 C8 #13 C5 12 1 37 0 109.975 0.945 0.009 0.011 0.500 C5 C8 #13 CL3 37 1 12 0 109.975 0.945 0.023 0.016 0.300 CL3 C8 #13 C7 12 1 3 0 108.362 2.298 0.009 0.026 0.500 C7 C8 #13 CL3 3 1 12 0 108.362 2.298 0.058 0.100 0.300 CL3 C8 #13 C9 12 1 1 0 111.084 2.405 0.009 0.021 0.386 C9 C8 #13 CL3 1 1 12 0 111.084 2.405 0.013 0.013 0.176 C5 C8 #13 C7 37 1 3 0 101.926 -7.907 0.023 -0.137 0.300 C7 C8 #13 C5 3 1 37 0 101.926 -7.907 0.058 -0.345 0.300 C5 C8 #13 C9 37 1 1 0 113.807 5.190 0.023 0.078 0.260 C9 C8 #13 C5 1 1 37 0 113.807 5.190 0.013 0.025 0.152 C7 C8 #13 C9 3 1 1 0 111.228 3.711 0.058 0.050 0.092 C9 C8 #13 C7 1 1 3 0 111.228 3.711 0.013 0.025 0.211 C8 C9 #14 H91 1 1 5 0 111.303 0.754 0.013 0.005 0.227 H91 C9 #14 C8 5 1 1 0 111.303 0.754 0.003 0.000 0.070 C8 C9 #14 H92 1 1 5 0 111.138 0.589 0.013 0.004 0.227 H92 C9 #14 C8 5 1 1 0 111.138 0.589 0.004 0.000 0.070 C8 C9 #14 H93 1 1 5 0 111.702 1.153 0.013 0.008 0.227 H93 C9 #14 C8 5 1 1 0 111.702 1.153 0.003 0.001 0.070 H91 C9 #14 H92 5 1 5 0 107.019 -1.817 0.003 -0.002 0.115 H92 C9 #14 H91 5 1 5 0 107.019 -1.817 0.004 -0.002 0.115 H91 C9 #14 H93 5 1 5 0 108.042 -0.794 0.003 -0.001 0.115 H93 C9 #14 H91 5 1 5 0 108.042 -0.794 0.003 -0.001 0.115 H92 C9 #14 H93 5 1 5 0 107.420 -1.416 0.004 -0.002 0.115 H93 C9 #14 H92 5 1 5 0 107.420 -1.416 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7659 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 C7 H1 #17 37 10 3 28 -0.434 0.000 -0.020 C4 N1 H1 C7 #12 37 10 28 3 0.493 0.000 -0.020 C7 N1 H1 C4 #9 3 10 28 37 -0.482 0.000 -0.020 CL1 C1 C2 C6 #11 12 37 37 37 0.000 0.000 0.035 CL1 C1 C6 C2 #7 12 37 37 37 0.000 0.000 0.035 C2 C1 C6 CL1 #1 37 37 37 12 0.000 0.000 0.035 C1 C2 C3 H2 #15 37 37 37 5 0.000 0.000 0.015 C1 C2 H2 C3 #8 37 37 5 37 0.000 0.000 0.015 C3 C2 H2 C1 #6 37 37 5 37 0.000 0.000 0.015 CL2 C3 C2 C4 #9 12 37 37 37 -0.212 0.000 0.035 CL2 C3 C4 C2 #7 12 37 37 37 0.215 0.000 0.035 C2 C3 C4 CL2 #2 37 37 37 12 -0.208 0.000 0.035 N1 C4 C3 C5 #10 10 37 37 37 -0.339 0.000 0.035 N1 C4 C5 C3 #8 10 37 37 37 0.283 0.000 0.035 C3 C4 C5 N1 #5 37 37 37 10 -0.314 0.000 0.035 C4 C5 C6 C8 #13 37 37 37 1 0.229 0.000 0.040 C4 C5 C8 C6 #11 37 37 1 37 -0.210 0.000 0.040 C6 C5 C8 C4 #9 37 37 1 37 0.260 0.000 0.040 C1 C6 C5 H6 #16 37 37 37 5 -0.496 0.000 0.015 C1 C6 H6 C5 #10 37 37 5 37 0.510 0.000 0.015 C5 C6 H6 C1 #6 37 37 5 37 -0.511 0.000 0.015 O1 C7 N1 C8 #13 7 3 10 1 -0.601 0.001 0.129 O1 C7 C8 N1 #5 7 3 1 10 0.624 0.001 0.129 N1 C7 C8 O1 #4 10 3 1 7 -0.516 0.001 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0033 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #6 C2 #7 C3 12 37 37 37 0 -179.957 0.000 0.000 7.000 0.000 CL1 C1 #6 C2 #7 H2 12 37 37 5 0 0.064 0.000 0.000 7.000 0.000 CL1 C1 #6 C6 #11 C5 12 37 37 37 0 179.976 0.000 0.000 7.000 0.000 CL1 C1 #6 C6 #11 H6 12 37 37 5 0 -0.601 0.001 0.000 7.000 0.000 CL2 C3 #8 C2 #7 C1 12 37 37 37 0 179.777 0.000 0.000 7.000 0.000 CL2 C3 #8 C2 #7 H2 12 37 37 5 0 -0.244 0.000 0.000 7.000 0.000 CL2 C3 #8 C4 #9 N1 12 37 37 10 0 -0.199 0.000 0.000 7.000 0.000 CL2 C3 #8 C4 #9 C5 12 37 37 37 0 -179.799 0.000 0.000 7.000 0.000 CL3 C8 #13 C5 #10 C4 12 1 37 37 0 113.654 0.195 0.000 0.000 0.200 CL3 C8 #13 C5 #10 C6 12 1 37 37 0 -66.071 0.005 0.000 0.000 0.200 CL3 C8 #13 C7 #12 O1 12 1 3 7 0 65.930 0.343 0.000 0.400 0.400 CL3 C8 #13 C7 #12 N1 12 1 3 10 0 -114.724 0.624 0.000 0.400 0.300 CL3 C8 #13 C9 #14 H91 12 1 1 5 0 -59.268 0.068 0.678 -0.602 0.398 CL3 C8 #13 C9 #14 H92 12 1 1 5 0 -178.449 0.000 0.678 -0.602 0.398 CL3 C8 #13 C9 #14 H93 12 1 1 5 0 61.595 0.035 0.678 -0.602 0.398 O1 C7 #12 N1 #5 C4 7 3 10 37 0 178.400 0.005 0.000 6.000 0.000 O1 C7 #12 N1 #5 H1 7 3 10 28 0 -1.081 0.983 1.435 4.975 -0.454 O1 C7 #12 C8 #13 C5 7 3 1 37 0 -178.096 0.001 0.000 0.400 0.400 O1 C7 #12 C8 #13 C9 7 3 1 1 0 -56.452 0.740 0.825 0.139 0.325 N1 C4 #9 C3 #8 C2 10 37 37 37 0 179.557 0.000 0.000 7.000 0.000 N1 C4 #9 C5 #10 C6 10 37 37 37 0 -179.602 0.000 0.000 7.000 0.000 N1 C4 #9 C5 #10 C8 10 37 37 1 5 0.641 0.001 0.000 6.000 0.000 N1 C7 #12 C8 #13 C5 10 3 1 37 5 1.250 0.000 0.000 0.000 0.000 N1 C7 #12 C8 #13 C9 10 3 1 1 0 122.894 1.952 -0.927 1.112 1.388 C1 C2 #7 C3 #8 C4 37 37 37 37 0 0.018 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 C4 37 37 37 37 0 -0.056 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 C8 37 37 37 1 0 179.643 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 C5 37 37 37 37 0 0.032 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 H6 37 37 37 5 0 179.455 0.001 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 -0.043 0.000 0.000 7.000 0.000 C3 C2 #7 C1 #6 C6 37 37 37 37 0 -0.013 0.000 0.000 7.000 0.000 C3 C4 #9 N1 #5 C7 37 37 10 3 0 -179.408 0.001 0.000 6.000 0.000 C3 C4 #9 N1 #5 H1 37 37 10 28 0 0.061 0.000 0.000 6.000 0.000 C3 C4 #9 C5 #10 C6 37 37 37 37 0 0.064 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 C8 37 37 37 1 0 -179.693 0.000 0.000 7.000 0.000 C4 N1 #5 C7 #12 C8 37 10 3 1 5 -0.970 0.002 0.000 6.000 0.000 C4 C3 #8 C2 #7 H2 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H6 37 37 37 5 0 -179.477 0.001 0.000 7.000 0.000 C4 C5 #10 C8 #13 C7 37 37 1 3 5 -1.139 0.000 0.000 0.000 0.000 C4 C5 #10 C8 #13 C9 37 37 1 1 0 -120.986 0.330 0.000 0.449 0.000 C5 C4 #9 N1 #5 C7 37 37 10 3 0 0.231 0.000 0.000 6.000 0.000 C5 C4 #9 N1 #5 H1 37 37 10 28 0 179.701 0.000 0.000 6.000 0.000 C5 C8 #13 C9 #14 H91 37 1 1 5 0 175.963 0.004 0.000 0.000 0.389 C5 C8 #13 C9 #14 H92 37 1 1 5 0 56.782 0.003 0.000 0.000 0.389 C5 C8 #13 C9 #14 H93 37 1 1 5 0 -63.174 0.003 0.000 0.000 0.389 C6 C1 #6 C2 #7 H2 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000 C6 C5 #10 C8 #13 C7 37 37 1 3 0 179.136 0.000 0.000 0.000 0.200 C6 C5 #10 C8 #13 C9 37 37 1 1 0 59.290 0.332 0.000 0.449 0.000 C7 C8 #13 C9 #14 H91 3 1 1 5 0 61.526 -0.144 -0.256 0.058 0.000 C7 C8 #13 C9 #14 H92 3 1 1 5 0 -57.655 -0.155 -0.256 0.058 0.000 C7 C8 #13 C9 #14 H93 3 1 1 5 0 -177.611 0.000 -0.256 0.058 0.000 C8 C5 #10 C6 #11 H6 1 37 37 5 0 0.222 0.000 0.000 7.000 0.000 C8 C7 #12 N1 #5 H1 1 3 10 28 0 179.548 0.001 -0.294 5.805 1.342 TOTAL TORSION STRAIN ENERGY = 5.3314 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 21.977 16.158 39.454 -23.296 6.005 -0.186 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 CL3 #3 3.262 0.211 0.959 -0.748 12.429 3.845 0.128 N1 #5 CL2 #2 3.163 0.986 2.255 -1.269 7.504 3.995 0.139 N1 #5 CL3 #3 3.589 -0.030 0.531 -0.561 10.857 3.995 0.139 C1 #6 CL2 #2 4.009 -0.131 0.207 -0.338 -1.922 4.142 0.136 C1 #6 CL3 #3 4.640 -0.098 0.031 -0.129 -3.634 4.142 0.136 C1 #6 N1 #5 4.126 -0.067 0.054 -0.121 -7.698 4.055 0.068 C2 #7 N1 #5 3.718 -0.038 0.202 -0.239 5.424 4.055 0.068 C3 #8 CL1 #1 4.001 -0.130 0.212 -0.342 -1.926 4.142 0.136 C3 #8 CL3 #3 4.802 -0.084 0.020 -0.103 -3.513 4.142 0.136 C4 #9 CL1 #1 4.472 -0.115 0.051 -0.165 -1.521 4.142 0.136 C4 #9 CL3 #3 3.602 0.087 0.764 -0.677 -2.314 4.142 0.136 C4 #9 O1 #4 3.469 0.006 0.273 -0.268 -4.719 3.916 0.061 C4 #9 C1 #6 2.750 4.618 6.669 -2.051 1.842 4.193 0.068 C5 #10 CL1 #1 3.975 -0.127 0.230 -0.357 1.571 4.142 0.136 C5 #10 CL2 #2 4.019 -0.132 0.200 -0.332 1.555 4.142 0.136 C5 #10 O1 #4 3.573 -0.030 0.191 -0.221 5.622 3.916 0.061 C5 #10 C2 #7 2.785 4.097 5.991 -1.894 1.891 4.193 0.068 C6 #11 CL2 #2 4.549 -0.107 0.040 -0.148 1.917 4.142 0.136 C6 #11 CL3 #3 3.402 0.494 1.474 -0.980 3.138 4.142 0.136 C6 #11 N1 #5 3.587 0.009 0.311 -0.302 5.619 4.055 0.068 C6 #11 C3 #8 2.831 3.487 5.193 -1.706 -2.295 4.193 0.068 C7 #12 CL2 #2 4.541 -0.097 0.029 -0.126 -7.284 4.038 0.136 C7 #12 C1 #6 4.685 -0.044 0.012 -0.055 7.063 4.095 0.067 C7 #12 C2 #7 4.655 -0.045 0.013 -0.058 -6.024 4.095 0.067 C7 #12 C3 #8 3.646 -0.002 0.283 -0.285 6.786 4.095 0.067 C7 #12 C6 #11 3.750 -0.036 0.202 -0.238 -5.594 4.095 0.067 C8 #13 C1 #6 3.850 -0.056 0.137 -0.193 5.590 4.075 0.067 C8 #13 C2 #7 4.273 -0.061 0.036 -0.097 -5.697 4.075 0.067 C8 #13 C3 #8 3.698 -0.027 0.224 -0.251 5.816 4.075 0.067 C9 #14 O1 #4 3.090 0.221 0.687 -0.466 0.000 3.747 0.067 C9 #14 N1 #5 3.484 -0.001 0.297 -0.298 0.000 3.914 0.070 C9 #14 C1 #6 4.550 -0.049 0.016 -0.065 0.000 4.075 0.067 C9 #14 C4 #9 3.500 0.073 0.431 -0.358 0.000 4.075 0.067 C9 #14 C6 #11 3.267 0.382 0.941 -0.559 0.000 4.075 0.067 H2 #15 CL1 #1 2.845 0.611 1.201 -0.590 -2.284 3.713 0.053 H2 #15 CL2 #2 2.860 0.568 1.139 -0.571 -2.273 3.713 0.053 H2 #15 C4 #9 3.376 -0.001 0.104 -0.105 1.276 3.793 0.025 H2 #15 C5 #10 3.872 -0.024 0.019 -0.043 -1.822 3.793 0.025 H2 #15 C6 #11 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025 H6 #16 CL1 #1 2.855 0.580 1.157 -0.577 -2.276 3.713 0.053 H6 #16 CL3 #3 3.381 -0.024 0.169 -0.193 -4.210 3.713 0.053 H6 #16 C2 #7 3.431 -0.009 0.086 -0.094 -1.610 3.793 0.025 H6 #16 C3 #8 3.918 -0.024 0.016 -0.040 2.222 3.793 0.025 H6 #16 C4 #9 3.406 -0.005 0.094 -0.099 1.265 3.793 0.025 H6 #16 C8 #13 2.932 0.120 0.332 -0.212 6.195 3.599 0.028 H6 #16 C9 #14 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028 H1 #17 CL2 #2 2.913 -0.027 0.011 -0.038 -7.339 2.681 0.032 H1 #17 C3 #8 2.841 0.079 0.282 -0.203 5.642 3.403 0.031 H1 #17 C5 #10 3.250 -0.028 0.056 -0.085 -4.007 3.403 0.031 H1 #17 C8 #13 3.347 -0.032 0.025 -0.057 13.416 3.276 0.033 H91 #18 CL3 #3 2.937 0.378 0.859 -0.481 0.000 3.713 0.053 H91 #18 O1 #4 2.918 0.000 0.155 -0.155 0.000 3.280 0.036 H91 #18 C5 #10 3.486 -0.014 0.071 -0.085 0.000 3.793 0.025 H91 #18 C7 #12 2.806 0.285 0.578 -0.293 0.000 3.633 0.027 H92 #19 CL3 #3 3.708 -0.053 0.053 -0.106 0.000 3.713 0.053 H92 #19 O1 #4 3.324 -0.036 0.030 -0.066 0.000 3.280 0.036 H92 #19 N1 #5 3.463 -0.029 0.043 -0.072 0.000 3.563 0.030 H92 #19 C4 #9 3.482 -0.014 0.072 -0.086 0.000 3.793 0.025 H92 #19 C5 #10 2.789 0.491 0.850 -0.359 0.000 3.793 0.025 H92 #19 C6 #11 3.507 -0.016 0.066 -0.082 0.000 3.793 0.025 H92 #19 C7 #12 2.773 0.338 0.654 -0.316 0.000 3.633 0.027 H93 #20 CL3 #3 2.963 0.326 0.780 -0.454 0.000 3.713 0.053 H93 #20 C4 #9 4.059 -0.021 0.010 -0.032 0.000 3.793 0.025 H93 #20 C5 #10 2.846 0.381 0.696 -0.316 0.000 3.793 0.025 H93 #20 C6 #11 3.101 0.098 0.280 -0.182 0.000 3.793 0.025 H93 #20 C7 #12 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027 H93 #20 H6 #16 2.722 -0.012 0.064 -0.076 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-(4-IODOMETHYL-2-OXO-1-AZETIDINYL)-PROPYNOIC ACID T-BUTYL 981051409 New Structure Name/Conformational Index: DEDSIO RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL I1 #1 I N1 #2 NC=O O1 #3 O=CN C1 #4 C=ON C2 #5 CR4R C3 #6 CR4R C4 #7 CR C5 #8 CSP C6 #9 CSP C7 #10 COO O2 #11 O=CO O3 #12 OC=O C8 #13 CR C9 #14 CR C10 #15 CR C11 #16 CR H21 #17 HC H22 #18 HC H3 #19 HC H41 #20 HC H42 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC H101 #25 HC H102 #26 HC H103 #27 HC H111 #28 HC H112 #29 HC H113 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE I1 #1 14 N1 #2 10 O1 #3 7 C1 #4 3 C2 #5 20 C3 #6 20 C4 #7 1 C5 #8 4 C6 #9 4 C7 #10 3 O2 #11 7 O3 #12 6 C8 #13 1 C9 #14 1 C10 #15 1 C11 #16 1 H21 #17 5 H22 #18 5 H3 #19 5 H41 #20 5 H42 #21 5 H91 #22 5 H92 #23 5 H93 #24 5 H101 #25 5 H102 #26 5 H103 #27 5 H111 #28 5 H112 #29 5 H113 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE I1 #1 0.000 N1 #2 0.000 O1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 O2 #11 0.000 O3 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 H21 #17 0.000 H22 #18 0.000 H3 #19 0.000 H41 #20 0.000 H42 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H111 #28 0.000 H112 #29 0.000 H113 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE I1 #1 -0.190 N1 #2 -0.329 O1 #3 -0.570 C1 #4 0.577 C2 #5 0.053 C3 #6 0.225 C4 #7 0.190 C5 #8 0.044 C6 #9 -0.105 C7 #10 0.825 O2 #11 -0.570 O3 #12 -0.430 C8 #13 0.280 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 H21 #17 0.000 H22 #18 0.000 H3 #19 0.000 H41 #20 0.000 H42 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 H101 #25 0.000 H102 #26 0.000 H103 #27 0.000 H111 #28 0.000 H112 #29 0.000 H113 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 1.32069 Bond Stretching 1.74275 Angle Bending 9.34571 Out-of-Plane Bending -0.09838 Stretch-Bend -0.08214 Bond Torsion Rotatable Bonds 1.00115 Ring Bonds 1.49736 Total Torsion 2.49851 Nonbonded vdW Repulsion 38.73143 vdW Attraction -26.23575 Net vdW 12.49568 Electrostatic -24.58144 RMS gradient = 3.14E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- I1 #1 C4 #7 14 1 0 2.131 2.090 0.041 0.190 1.706 N1 #2 C1 #4 10 3 0 1.369 1.369 0.000 0.000 5.829 N1 #2 C3 #6 10 20 0 1.480 1.456 0.024 0.165 4.240 N1 #2 C5 #8 10 4 0 1.348 1.345 0.003 0.003 6.824 O1 #3 C1 #4 7 3 0 1.210 1.222 -0.012 0.148 12.950 C1 #4 C2 #5 3 20 0 1.535 1.530 0.005 0.005 3.298 C2 #5 C3 #6 20 20 0 1.544 1.526 0.018 0.079 3.663 C2 #5 H21 #17 20 5 0 1.092 1.093 -0.001 0.001 4.852 C2 #5 H22 #18 20 5 0 1.093 1.093 0.000 0.000 4.852 C3 #6 C4 #7 20 1 0 1.527 1.504 0.023 0.175 4.650 C3 #6 H3 #19 20 5 0 1.101 1.093 0.008 0.020 4.852 C4 #7 H41 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #7 H42 #21 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #8 C6 #9 4 4 0 1.200 1.200 0.000 0.000 15.206 C6 #9 C7 #10 4 3 1 1.438 1.438 0.000 0.000 5.135 C7 #10 O2 #11 3 7 0 1.220 1.222 -0.002 0.003 12.950 C7 #10 O3 #12 3 6 0 1.354 1.355 -0.001 0.001 5.801 O3 #12 C8 #13 6 1 0 1.450 1.418 0.032 0.339 5.047 C8 #13 C9 #14 1 1 0 1.533 1.508 0.025 0.178 4.258 C8 #13 C10 #15 1 1 0 1.536 1.508 0.028 0.231 4.258 C8 #13 C11 #16 1 1 0 1.533 1.508 0.025 0.179 4.258 C9 #14 H91 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #14 H92 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #14 H93 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #15 H101 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #15 H102 #26 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #15 H103 #27 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #16 H111 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #16 H112 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #16 H113 #30 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.7427 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #2 C3 3 10 20 4 94.071 93.349 0.722 0.016 1.371 C1 N1 #2 C5 3 10 4 0 131.750 130.236 1.514 0.043 0.864 C3 N1 #2 C5 20 10 4 0 133.359 131.702 1.657 0.049 0.816 N1 C1 #4 O1 10 3 7 0 132.098 127.152 4.946 0.470 0.907 N1 C1 #4 C2 10 3 20 4 92.420 92.724 -0.304 0.003 1.338 O1 C1 #4 C2 7 3 20 0 135.476 129.492 5.984 0.536 0.713 C1 C2 #5 C3 3 20 20 4 85.343 88.961 -3.618 0.448 1.524 C1 C2 #5 H21 3 20 5 0 113.904 112.989 0.915 0.011 0.624 C1 C2 #5 H22 3 20 5 0 113.688 112.989 0.699 0.007 0.624 C3 C2 #5 H21 20 20 5 0 117.490 113.940 3.550 0.152 0.564 C3 C2 #5 H22 20 20 5 0 114.972 113.940 1.032 0.013 0.564 H21 C2 #5 H22 5 20 5 0 109.706 109.107 0.599 0.003 0.439 N1 C3 #6 C2 10 20 20 4 87.930 87.497 0.433 0.006 1.468 N1 C3 #6 C4 10 20 1 0 114.776 110.057 4.719 0.519 1.100 N1 C3 #6 H3 10 20 5 0 109.832 112.010 -2.178 0.070 0.663 C2 C3 #6 C4 20 20 1 0 122.189 113.313 8.876 0.813 0.502 C2 C3 #6 H3 20 20 5 0 111.392 113.940 -2.548 0.082 0.564 C4 C3 #6 H3 1 20 5 0 108.995 114.057 -5.062 0.243 0.417 I1 C4 #7 C3 14 1 20 0 114.495 107.718 6.777 0.979 1.021 I1 C4 #7 H41 14 1 5 0 108.623 113.019 -4.396 0.222 0.508 I1 C4 #7 H42 14 1 5 0 108.948 113.019 -4.071 0.190 0.508 C3 C4 #7 H41 20 1 5 0 108.789 111.000 -2.211 0.077 0.706 C3 C4 #7 H42 20 1 5 0 109.400 111.000 -1.600 0.040 0.706 H41 C4 #7 H42 5 1 5 0 106.264 108.836 -2.572 0.076 0.516 N1 C5 #8 C6 10 4 4 0 179.591 180.000 -0.409 0.002 0.486 C5 C6 #9 C7 4 4 3 1 179.717 180.000 -0.283 0.001 0.427 C6 C7 #10 O2 4 3 7 1 120.647 120.852 -0.205 0.001 1.126 C6 C7 #10 O3 4 3 6 1 111.849 111.750 0.099 0.000 1.269 O2 C7 #10 O3 7 3 6 0 127.504 124.425 3.079 0.235 1.155 C7 O3 #12 C8 3 6 1 0 120.607 108.055 12.552 2.909 0.923 O3 C8 #13 C9 6 1 1 0 111.278 108.133 3.145 0.210 0.992 O3 C8 #13 C10 6 1 1 0 104.776 108.133 -3.357 0.251 0.992 O3 C8 #13 C11 6 1 1 0 111.282 108.133 3.149 0.211 0.992 C9 C8 #13 C10 1 1 1 0 108.650 109.608 -0.958 0.017 0.851 C9 C8 #13 C11 1 1 1 0 111.898 109.608 2.290 0.096 0.851 C10 C8 #13 C11 1 1 1 0 108.642 109.608 -0.966 0.018 0.851 C8 C9 #14 H91 1 1 5 0 111.335 110.549 0.786 0.009 0.636 C8 C9 #14 H92 1 1 5 0 110.773 110.549 0.224 0.001 0.636 C8 C9 #14 H93 1 1 5 0 111.924 110.549 1.375 0.026 0.636 H91 C9 #14 H92 5 1 5 0 108.548 108.836 -0.288 0.001 0.516 H91 C9 #14 H93 5 1 5 0 107.408 108.836 -1.428 0.023 0.516 H92 C9 #14 H93 5 1 5 0 106.650 108.836 -2.186 0.055 0.516 C8 C10 #15 H101 1 1 5 0 111.824 110.549 1.275 0.022 0.636 C8 C10 #15 H102 1 1 5 0 110.812 110.549 0.263 0.001 0.636 C8 C10 #15 H103 1 1 5 0 110.823 110.549 0.274 0.001 0.636 H101 C10 #15 H102 5 1 5 0 108.412 108.836 -0.424 0.002 0.516 H101 C10 #15 H103 5 1 5 0 108.413 108.836 -0.423 0.002 0.516 H102 C10 #15 H103 5 1 5 0 106.360 108.836 -2.476 0.071 0.516 C8 C11 #16 H111 1 1 5 0 111.920 110.549 1.371 0.026 0.636 C8 C11 #16 H112 1 1 5 0 111.333 110.549 0.784 0.009 0.636 C8 C11 #16 H113 1 1 5 0 110.782 110.549 0.233 0.001 0.636 H111 C11 #16 H112 5 1 5 0 107.404 108.836 -1.432 0.023 0.516 H111 C11 #16 H113 5 1 5 0 106.652 108.836 -2.184 0.055 0.516 H112 C11 #16 H113 5 1 5 0 108.547 108.836 -0.289 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 9.3457 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #2 C3 3 10 20 4 94.071 0.722 0.000 0.000 0.300 C3 N1 #2 C1 20 10 3 4 94.071 0.722 0.024 0.013 0.300 C1 N1 #2 C5 3 10 4 0 131.750 1.514 0.000 0.000 0.300 C5 N1 #2 C1 4 10 3 0 131.750 1.514 0.003 0.003 0.300 C3 N1 #2 C5 20 10 4 0 133.359 1.657 0.024 0.030 0.300 C5 N1 #2 C3 4 10 20 0 133.359 1.657 0.003 0.003 0.300 N1 C1 #4 O1 10 3 7 0 132.098 4.946 0.000 0.002 0.353 O1 C1 #4 N1 7 3 10 0 132.098 4.946 -0.012 -0.119 0.771 N1 C1 #4 C2 10 3 20 4 92.420 -0.304 0.000 0.000 0.300 C2 C1 #4 N1 20 3 10 4 92.420 -0.304 0.005 -0.001 0.300 O1 C1 #4 C2 7 3 20 0 135.476 5.984 -0.012 -0.162 0.865 C2 C1 #4 O1 20 3 7 0 135.476 5.984 0.005 -0.012 -0.181 C1 C2 #5 C3 3 20 20 4 85.343 -3.618 0.005 -0.025 0.607 C3 C2 #5 C1 20 20 3 4 85.343 -3.618 0.018 -0.070 0.437 C1 C2 #5 H21 3 20 5 0 113.904 0.915 0.005 -0.001 -0.049 H21 C2 #5 C1 5 20 3 0 113.904 0.915 -0.001 -0.001 0.171 C1 C2 #5 H22 3 20 5 0 113.688 0.699 0.005 0.000 -0.049 H22 C2 #5 C1 5 20 3 0 113.688 0.699 0.000 0.000 0.171 C3 C2 #5 H21 20 20 5 0 117.490 3.550 0.018 0.012 0.079 H21 C2 #5 C3 5 20 20 0 117.490 3.550 -0.001 -0.001 0.101 C3 C2 #5 H22 20 20 5 0 114.972 1.032 0.018 0.004 0.079 H22 C2 #5 C3 5 20 20 0 114.972 1.032 0.000 0.000 0.101 H21 C2 #5 H22 5 20 5 0 109.706 0.599 -0.001 0.000 0.182 H22 C2 #5 H21 5 20 5 0 109.706 0.599 0.000 0.000 0.182 N1 C3 #6 C2 10 20 20 4 87.930 0.433 0.024 0.008 0.300 C2 C3 #6 N1 20 20 10 4 87.930 0.433 0.018 0.006 0.300 N1 C3 #6 C4 10 20 1 0 114.776 4.719 0.024 0.085 0.300 C4 C3 #6 N1 1 20 10 0 114.776 4.719 0.023 0.083 0.300 N1 C3 #6 H3 10 20 5 0 109.832 -2.178 0.024 -0.039 0.300 H3 C3 #6 N1 5 20 10 0 109.832 -2.178 0.008 -0.004 0.100 C2 C3 #6 C4 20 20 1 0 122.189 8.876 0.018 0.002 0.004 C4 C3 #6 C2 1 20 20 0 122.189 8.876 0.023 0.093 0.179 C2 C3 #6 H3 20 20 5 0 111.392 -2.548 0.018 -0.009 0.079 H3 C3 #6 C2 5 20 20 0 111.392 -2.548 0.008 -0.005 0.101 C4 C3 #6 H3 1 20 5 0 108.995 -5.062 0.023 -0.086 0.290 H3 C3 #6 C4 5 20 1 0 108.995 -5.062 0.008 -0.009 0.098 I1 C4 #7 C3 14 1 20 0 114.495 6.777 0.041 0.349 0.500 C3 C4 #7 I1 20 1 14 0 114.495 6.777 0.023 0.119 0.300 I1 C4 #7 H41 14 1 5 0 108.623 -4.396 0.041 -0.158 0.350 H41 C4 #7 I1 5 1 14 0 108.623 -4.396 0.003 -0.002 0.050 I1 C4 #7 H42 14 1 5 0 108.948 -4.071 0.041 -0.147 0.350 H42 C4 #7 I1 5 1 14 0 108.948 -4.071 0.003 -0.002 0.050 C3 C4 #7 H41 20 1 5 0 108.789 -2.211 0.023 -0.042 0.327 H41 C4 #7 C3 5 1 20 0 108.789 -2.211 0.003 -0.001 0.069 C3 C4 #7 H42 20 1 5 0 109.400 -1.600 0.023 -0.031 0.327 H42 C4 #7 C3 5 1 20 0 109.400 -1.600 0.003 -0.001 0.069 H41 C4 #7 H42 5 1 5 0 106.264 -2.572 0.003 -0.002 0.115 H42 C4 #7 H41 5 1 5 0 106.264 -2.572 0.003 -0.003 0.115 C6 C7 #10 O2 4 3 7 1 120.647 -0.205 0.000 0.000 0.300 O2 C7 #10 C6 7 3 4 1 120.647 -0.205 -0.002 0.000 0.300 C6 C7 #10 O3 4 3 6 1 111.849 0.099 0.000 0.000 0.300 O3 C7 #10 C6 6 3 4 1 111.849 0.099 -0.001 0.000 0.300 O2 C7 #10 O3 7 3 6 0 127.504 3.079 -0.002 -0.008 0.578 O3 C7 #10 O2 6 3 7 0 127.504 3.079 -0.001 -0.004 0.494 C7 O3 #12 C8 3 6 1 0 120.607 12.552 -0.001 -0.009 0.252 C8 O3 #12 C7 1 6 3 0 120.607 12.552 0.032 -0.152 -0.153 O3 C8 #13 C9 6 1 1 0 111.278 3.145 0.032 0.104 0.417 C9 C8 #13 O3 1 1 6 0 111.278 3.145 0.025 0.034 0.173 O3 C8 #13 C10 6 1 1 0 104.776 -3.357 0.032 -0.111 0.417 C10 C8 #13 O3 1 1 6 0 104.776 -3.357 0.028 -0.041 0.173 O3 C8 #13 C11 6 1 1 0 111.282 3.149 0.032 0.104 0.417 C11 C8 #13 O3 1 1 6 0 111.282 3.149 0.025 0.034 0.173 C9 C8 #13 C10 1 1 1 0 108.650 -0.958 0.025 -0.012 0.206 C10 C8 #13 C9 1 1 1 0 108.650 -0.958 0.028 -0.014 0.206 C9 C8 #13 C11 1 1 1 0 111.898 2.290 0.025 0.029 0.206 C11 C8 #13 C9 1 1 1 0 111.898 2.290 0.025 0.029 0.206 C10 C8 #13 C11 1 1 1 0 108.642 -0.966 0.028 -0.014 0.206 C11 C8 #13 C10 1 1 1 0 108.642 -0.966 0.025 -0.012 0.206 C8 C9 #14 H91 1 1 5 0 111.335 0.786 0.025 0.011 0.227 H91 C9 #14 C8 5 1 1 0 111.335 0.786 0.002 0.000 0.070 C8 C9 #14 H92 1 1 5 0 110.773 0.224 0.025 0.003 0.227 H92 C9 #14 C8 5 1 1 0 110.773 0.224 0.003 0.000 0.070 C8 C9 #14 H93 1 1 5 0 111.924 1.375 0.025 0.019 0.227 H93 C9 #14 C8 5 1 1 0 111.924 1.375 0.001 0.000 0.070 H91 C9 #14 H92 5 1 5 0 108.548 -0.288 0.002 0.000 0.115 H92 C9 #14 H91 5 1 5 0 108.548 -0.288 0.003 0.000 0.115 H91 C9 #14 H93 5 1 5 0 107.408 -1.428 0.002 -0.001 0.115 H93 C9 #14 H91 5 1 5 0 107.408 -1.428 0.001 0.000 0.115 H92 C9 #14 H93 5 1 5 0 106.650 -2.186 0.003 -0.002 0.115 H93 C9 #14 H92 5 1 5 0 106.650 -2.186 0.001 -0.001 0.115 C8 C10 #15 H101 1 1 5 0 111.824 1.275 0.028 0.021 0.227 H101 C10 #15 C8 5 1 1 0 111.824 1.275 0.002 0.000 0.070 C8 C10 #15 H102 1 1 5 0 110.812 0.263 0.028 0.004 0.227 H102 C10 #15 C8 5 1 1 0 110.812 0.263 0.003 0.000 0.070 C8 C10 #15 H103 1 1 5 0 110.823 0.274 0.028 0.004 0.227 H103 C10 #15 C8 5 1 1 0 110.823 0.274 0.003 0.000 0.070 H101 C10 #15 H102 5 1 5 0 108.412 -0.424 0.002 0.000 0.115 H102 C10 #15 H101 5 1 5 0 108.412 -0.424 0.003 0.000 0.115 H101 C10 #15 H103 5 1 5 0 108.413 -0.423 0.002 0.000 0.115 H103 C10 #15 H101 5 1 5 0 108.413 -0.423 0.003 0.000 0.115 H102 C10 #15 H103 5 1 5 0 106.360 -2.476 0.003 -0.002 0.115 H103 C10 #15 H102 5 1 5 0 106.360 -2.476 0.003 -0.002 0.115 C8 C11 #16 H111 1 1 5 0 111.920 1.371 0.025 0.019 0.227 H111 C11 #16 C8 5 1 1 0 111.920 1.371 0.001 0.000 0.070 C8 C11 #16 H112 1 1 5 0 111.333 0.784 0.025 0.011 0.227 H112 C11 #16 C8 5 1 1 0 111.333 0.784 0.002 0.000 0.070 C8 C11 #16 H113 1 1 5 0 110.782 0.233 0.025 0.003 0.227 H113 C11 #16 C8 5 1 1 0 110.782 0.233 0.003 0.000 0.070 H111 C11 #16 H112 5 1 5 0 107.404 -1.432 0.001 -0.001 0.115 H112 C11 #16 H111 5 1 5 0 107.404 -1.432 0.002 -0.001 0.115 H111 C11 #16 H113 5 1 5 0 106.652 -2.184 0.001 -0.001 0.115 H113 C11 #16 H111 5 1 5 0 106.652 -2.184 0.003 -0.002 0.115 H112 C11 #16 H113 5 1 5 0 108.547 -0.289 0.002 0.000 0.115 H113 C11 #16 H112 5 1 5 0 108.547 -0.289 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0821 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C3 C5 #8 3 10 20 4 -7.116 -0.022 -0.020 C1 N1 C5 C3 #6 3 10 4 20 9.534 -0.040 -0.020 C3 N1 C5 C1 #4 20 10 4 3 -9.786 -0.042 -0.020 N1 C1 O1 C2 #5 10 3 7 20 -0.855 0.002 0.129 N1 C1 C2 O1 #3 10 3 20 7 0.635 0.001 0.129 O1 C1 C2 N1 #2 7 3 20 10 -0.905 0.002 0.129 C6 C7 O2 O3 #12 4 3 7 6 0.129 0.000 0.130 C6 C7 O3 O2 #11 4 3 6 7 -0.120 0.000 0.130 O2 C7 O3 C6 #9 7 3 6 4 0.140 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0984 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ I1 C4 #7 C3 #6 N1 14 1 20 10 0 53.435 0.010 0.000 0.000 0.350 I1 C4 #7 C3 #6 C2 14 1 20 20 0 -50.659 0.021 0.000 0.000 0.350 I1 C4 #7 C3 #6 H3 14 1 20 5 0 177.081 0.002 0.000 0.000 0.350 N1 C1 #4 C2 #5 C3 10 3 20 20 4 -3.675 -0.297 0.000 0.000 -0.300 N1 C1 #4 C2 #5 H21 10 3 20 5 0 114.390 -0.294 0.000 0.000 -0.300 N1 C1 #4 C2 #5 H22 10 3 20 5 0 -118.940 -0.300 0.000 0.000 -0.300 N1 C3 #6 C2 #5 C1 10 20 20 3 4 3.400 0.000 0.000 0.000 0.000 N1 C3 #6 C2 #5 H21 10 20 20 5 0 -111.176 0.190 0.000 0.000 0.200 N1 C3 #6 C2 #5 H22 10 20 20 5 0 117.399 0.199 0.000 0.000 0.200 N1 C3 #6 C4 #7 H41 10 20 1 5 0 175.150 0.006 0.000 0.000 0.350 N1 C3 #6 C4 #7 H42 10 20 1 5 0 -69.164 0.020 0.000 0.000 0.350 O1 C1 #4 N1 #2 C3 7 3 10 20 0 -175.313 0.040 0.000 6.000 0.000 O1 C1 #4 N1 #2 C5 7 3 10 4 0 -4.872 0.043 0.000 6.000 0.000 O1 C1 #4 C2 #5 C3 7 3 20 20 0 175.419 0.000 0.000 0.000 0.000 O1 C1 #4 C2 #5 H21 7 3 20 5 0 -66.516 -0.004 0.000 0.000 -0.131 O1 C1 #4 C2 #5 H22 7 3 20 5 0 60.154 0.000 0.000 0.000 -0.131 C1 N1 #2 C3 #6 C2 3 10 20 20 4 -3.808 0.000 0.000 0.000 0.000 C1 N1 #2 C3 #6 C4 3 10 20 1 0 -128.586 0.000 0.000 0.000 0.000 C1 N1 #2 C3 #6 H3 3 10 20 5 0 108.215 0.000 0.000 0.000 0.000 C1 C2 #5 C3 #6 C4 3 20 20 1 0 121.613 0.200 0.000 0.000 0.200 C1 C2 #5 C3 #6 H3 3 20 20 5 0 -107.115 0.074 0.000 0.000 0.083 C2 C1 #4 N1 #2 C3 20 3 10 20 4 3.831 0.027 0.000 6.000 0.000 C2 C1 #4 N1 #2 C5 20 3 10 4 0 174.272 0.060 0.000 6.000 0.000 C2 C3 #6 N1 #2 C5 20 20 10 4 0 -173.997 0.000 0.000 0.000 0.000 C2 C3 #6 C4 #7 H41 20 20 1 5 0 71.056 0.029 0.000 0.000 0.361 C2 C3 #6 C4 #7 H42 20 20 1 5 0 -173.258 0.011 0.000 0.000 0.361 C4 C3 #6 N1 #2 C5 1 20 10 4 0 61.224 0.000 0.000 0.000 0.000 C4 C3 #6 C2 #5 H21 1 20 20 5 0 7.037 0.403 0.067 0.081 0.347 C4 C3 #6 C2 #5 H22 1 20 20 5 0 -124.388 0.412 0.067 0.081 0.347 C5 N1 #2 C3 #6 H3 4 10 20 5 0 -61.975 0.000 0.000 0.000 0.000 C6 C7 #10 O3 #12 C8 4 3 6 1 2 -179.999 0.000 0.000 5.500 0.000 C7 O3 #12 C8 #13 C9 3 6 1 1 0 -62.821 -0.397 -0.547 0.000 0.320 C7 O3 #12 C8 #13 C10 3 6 1 1 0 179.944 0.000 -0.547 0.000 0.320 C7 O3 #12 C8 #13 C11 3 6 1 1 0 62.716 -0.397 -0.547 0.000 0.320 O2 C7 #10 O3 #12 C8 7 3 6 1 0 0.152 -0.253 0.682 7.184 -0.935 O3 C8 #13 C9 #14 H91 6 1 1 5 0 -170.865 0.039 -0.654 1.072 0.279 O3 C8 #13 C9 #14 H92 6 1 1 5 0 -49.974 0.110 -0.654 1.072 0.279 O3 C8 #13 C9 #14 H93 6 1 1 5 0 68.908 0.503 -0.654 1.072 0.279 O3 C8 #13 C10 #15 H101 6 1 1 5 0 179.994 0.000 -0.654 1.072 0.279 O3 C8 #13 C10 #15 H102 6 1 1 5 0 58.917 0.291 -0.654 1.072 0.279 O3 C8 #13 C10 #15 H103 6 1 1 5 0 -58.920 0.291 -0.654 1.072 0.279 O3 C8 #13 C11 #16 H111 6 1 1 5 0 -68.903 0.503 -0.654 1.072 0.279 O3 C8 #13 C11 #16 H112 6 1 1 5 0 170.879 0.038 -0.654 1.072 0.279 O3 C8 #13 C11 #16 H113 6 1 1 5 0 49.985 0.110 -0.654 1.072 0.279 C9 C8 #13 C10 #15 H101 1 1 1 5 0 60.973 -0.007 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H102 1 1 1 5 0 -60.104 0.005 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H103 1 1 1 5 0 -177.941 0.000 0.639 -0.630 0.264 C9 C8 #13 C11 #16 H111 1 1 1 5 0 56.288 0.063 0.639 -0.630 0.264 C9 C8 #13 C11 #16 H112 1 1 1 5 0 -63.930 -0.046 0.639 -0.630 0.264 C9 C8 #13 C11 #16 H113 1 1 1 5 0 175.176 0.001 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H91 1 1 1 5 0 -56.011 0.068 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H92 1 1 1 5 0 64.880 -0.057 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H93 1 1 1 5 0 -176.238 0.001 0.639 -0.630 0.264 C10 C8 #13 C11 #16 H111 1 1 1 5 0 176.245 0.001 0.639 -0.630 0.264 C10 C8 #13 C11 #16 H112 1 1 1 5 0 56.027 0.068 0.639 -0.630 0.264 C10 C8 #13 C11 #16 H113 1 1 1 5 0 -64.867 -0.057 0.639 -0.630 0.264 C11 C8 #13 C9 #14 H91 1 1 1 5 0 63.941 -0.046 0.639 -0.630 0.264 C11 C8 #13 C9 #14 H92 1 1 1 5 0 -175.168 0.001 0.639 -0.630 0.264 C11 C8 #13 C9 #14 H93 1 1 1 5 0 -56.286 0.063 0.639 -0.630 0.264 C11 C8 #13 C10 #15 H101 1 1 1 5 0 -60.984 -0.007 0.639 -0.630 0.264 C11 C8 #13 C10 #15 H102 1 1 1 5 0 177.939 0.000 0.639 -0.630 0.264 C11 C8 #13 C10 #15 H103 1 1 1 5 0 60.102 0.005 0.639 -0.630 0.264 H21 C2 #5 C3 #6 H3 5 20 20 5 0 138.309 0.334 0.000 0.000 0.424 H22 C2 #5 C3 #6 H3 5 20 20 5 0 6.884 0.410 0.000 0.000 0.424 H3 C3 #6 C4 #7 H41 5 20 1 5 0 -61.204 0.000 0.000 0.000 0.344 H3 C3 #6 C4 #7 H42 5 20 1 5 0 54.482 0.007 0.000 0.000 0.344 TOTAL TORSION STRAIN ENERGY = 2.4985 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -11.085 12.496 38.731 -26.236 -24.581 1.001 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #2 I1 #1 3.413 1.599 3.326 -1.727 4.496 4.394 0.168 O1 #3 I1 #1 4.751 -0.105 0.037 -0.143 7.490 4.297 0.138 C1 #4 I1 #1 3.877 0.063 0.863 -0.799 -9.270 4.421 0.170 C2 #5 I1 #1 3.565 0.816 2.140 -1.324 -0.694 4.407 0.167 C3 #6 O1 #3 3.294 0.020 0.328 -0.308 -9.553 3.747 0.067 C4 #7 C1 #4 3.327 0.148 0.569 -0.421 8.086 3.961 0.068 C5 #8 I1 #1 4.035 -0.051 0.656 -0.707 -0.680 4.477 0.180 C5 #8 O1 #3 3.081 0.434 0.995 -0.561 -1.995 3.889 0.062 C5 #8 C2 #5 3.445 0.105 0.490 -0.385 0.166 4.053 0.067 C5 #8 C4 #7 3.294 0.299 0.813 -0.514 0.623 4.053 0.067 C6 #9 I1 #1 4.840 -0.150 0.065 -0.215 1.355 4.477 0.180 C6 #9 O1 #3 4.010 -0.059 0.042 -0.101 4.895 3.889 0.062 C6 #9 C1 #4 3.609 0.006 0.301 -0.295 -4.123 4.073 0.067 C6 #9 C2 #5 4.644 -0.043 0.011 -0.055 -0.394 4.053 0.067 C6 #9 C3 #6 3.721 -0.038 0.195 -0.234 -1.560 4.053 0.067 C6 #9 C4 #7 4.220 -0.063 0.040 -0.103 -1.551 4.053 0.067 C7 #10 N1 #2 3.986 -0.069 0.060 -0.129 -16.749 3.938 0.070 O2 #11 C5 #8 3.424 0.016 0.300 -0.284 -1.798 3.889 0.062 O3 #12 C5 #8 3.386 0.049 0.373 -0.324 -1.371 3.909 0.064 C8 #13 C6 #9 3.684 -0.029 0.220 -0.249 -1.961 4.053 0.067 C8 #13 O2 #11 2.849 0.863 1.649 -0.786 -13.713 3.747 0.067 C9 #14 C6 #9 4.318 -0.059 0.029 -0.088 0.000 4.053 0.067 C9 #14 C7 #10 3.023 0.832 1.613 -0.780 0.000 3.961 0.068 C9 #14 O2 #11 3.055 0.279 0.781 -0.501 0.000 3.747 0.067 C10 #15 C6 #9 4.640 -0.044 0.011 -0.055 0.000 4.053 0.067 C10 #15 C7 #10 3.665 -0.045 0.180 -0.225 0.000 3.961 0.068 C10 #15 O2 #11 4.315 -0.042 0.010 -0.053 0.000 3.747 0.067 C11 #16 C6 #9 4.318 -0.059 0.029 -0.088 0.000 4.053 0.067 C11 #16 C7 #10 3.023 0.836 1.617 -0.781 0.000 3.961 0.068 C11 #16 O2 #11 3.055 0.278 0.779 -0.501 0.000 3.747 0.067 H21 #17 I1 #1 3.188 0.702 1.336 -0.634 0.000 4.198 0.053 H21 #17 N1 #2 2.852 0.175 0.427 -0.252 0.000 3.563 0.030 H21 #17 O1 #3 3.017 -0.022 0.103 -0.125 0.000 3.280 0.036 H21 #17 C4 #7 2.883 0.163 0.400 -0.237 0.000 3.599 0.028 H22 #18 I1 #1 4.585 -0.043 0.017 -0.060 0.000 4.198 0.053 H22 #18 N1 #2 2.886 0.142 0.375 -0.234 0.000 3.563 0.030 H22 #18 O1 #3 2.987 -0.016 0.117 -0.133 0.000 3.280 0.036 H22 #18 C4 #7 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H3 #19 I1 #1 4.067 -0.051 0.080 -0.131 0.000 4.198 0.053 H3 #19 C1 #4 2.761 0.357 0.682 -0.325 0.000 3.633 0.027 H3 #19 C5 #8 2.966 0.191 0.425 -0.235 0.000 3.763 0.025 H3 #19 C6 #9 3.958 -0.023 0.013 -0.036 0.000 3.763 0.025 H3 #19 H21 #17 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H3 #19 H22 #18 2.410 0.099 0.267 -0.168 0.000 2.970 0.022 H41 #20 N1 #2 3.452 -0.029 0.044 -0.073 0.000 3.563 0.030 H41 #20 C2 #5 3.034 0.055 0.225 -0.170 0.000 3.599 0.028 H41 #20 H21 #17 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H41 #20 H3 #19 2.476 0.056 0.197 -0.141 0.000 2.970 0.022 H42 #21 N1 #2 2.863 0.164 0.410 -0.246 0.000 3.563 0.030 H42 #21 C2 #5 3.581 -0.028 0.030 -0.058 0.000 3.599 0.028 H42 #21 C5 #8 3.189 0.043 0.190 -0.147 0.000 3.763 0.025 H42 #21 C6 #9 3.866 -0.024 0.018 -0.042 0.000 3.763 0.025 H42 #21 H3 #19 2.442 0.076 0.230 -0.154 0.000 2.970 0.022 H91 #22 O3 #12 3.409 -0.034 0.026 -0.060 0.000 3.325 0.035 H91 #22 C10 #15 2.714 0.406 0.755 -0.349 0.000 3.599 0.028 H91 #22 C11 #16 2.838 0.212 0.474 -0.262 0.000 3.599 0.028 H92 #23 C7 #10 3.240 -0.002 0.114 -0.116 0.000 3.633 0.027 H92 #23 O2 #11 3.474 -0.032 0.017 -0.050 0.000 3.280 0.036 H92 #23 O3 #12 2.662 0.207 0.507 -0.299 0.000 3.325 0.035 H92 #23 C10 #15 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H92 #23 C11 #16 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H93 #24 C7 #10 2.874 0.197 0.449 -0.251 0.000 3.633 0.027 H93 #24 O2 #11 2.487 0.486 0.920 -0.434 0.000 3.280 0.036 H93 #24 O3 #12 2.820 0.058 0.264 -0.206 0.000 3.325 0.035 H93 #24 C10 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H93 #24 C11 #16 2.787 0.281 0.576 -0.295 0.000 3.599 0.028 H101 #25 O3 #12 3.346 -0.035 0.032 -0.068 0.000 3.325 0.035 H101 #25 C9 #14 2.763 0.318 0.630 -0.312 0.000 3.599 0.028 H101 #25 C11 #16 2.763 0.318 0.630 -0.312 0.000 3.599 0.028 H101 #25 H91 #22 2.528 0.032 0.155 -0.123 0.000 2.970 0.022 H102 #26 C7 #10 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027 H102 #26 O3 #12 2.608 0.290 0.631 -0.341 0.000 3.325 0.035 H102 #26 C9 #14 2.741 0.356 0.683 -0.328 0.000 3.599 0.028 H102 #26 C11 #16 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H102 #26 H91 #22 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H102 #26 H92 #23 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H103 #27 C7 #10 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027 H103 #27 O3 #12 2.608 0.290 0.631 -0.341 0.000 3.325 0.035 H103 #27 C9 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H103 #27 C11 #16 2.741 0.356 0.683 -0.328 0.000 3.599 0.028 H111 #28 C7 #10 2.873 0.198 0.450 -0.252 0.000 3.633 0.027 H111 #28 O2 #11 2.488 0.485 0.919 -0.434 0.000 3.280 0.036 H111 #28 O3 #12 2.821 0.058 0.264 -0.206 0.000 3.325 0.035 H111 #28 C9 #14 2.787 0.281 0.575 -0.295 0.000 3.599 0.028 H111 #28 C10 #15 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H111 #28 H93 #24 2.586 0.013 0.119 -0.106 0.000 2.970 0.022 H112 #29 O3 #12 3.410 -0.034 0.026 -0.060 0.000 3.325 0.035 H112 #29 C9 #14 2.838 0.212 0.475 -0.262 0.000 3.599 0.028 H112 #29 C10 #15 2.714 0.406 0.755 -0.349 0.000 3.599 0.028 H112 #29 H91 #22 2.698 -0.009 0.072 -0.081 0.000 2.970 0.022 H112 #29 H101 #25 2.528 0.032 0.155 -0.123 0.000 2.970 0.022 H112 #29 H103 #27 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H113 #30 C7 #10 3.239 -0.001 0.115 -0.116 0.000 3.633 0.027 H113 #30 O2 #11 3.475 -0.032 0.017 -0.049 0.000 3.280 0.036 H113 #30 O3 #12 2.662 0.207 0.506 -0.299 0.000 3.325 0.035 H113 #30 C9 #14 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H113 #30 C10 #15 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H113 #30 H103 #27 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-(4-CARBAMOYLPHENYL)-1-METHYLTRIAZENE 1-OXIDE (ANTITUMOUR 981051409 New Structure Name/Conformational Index: DEFGIE RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OXN O2 #2 O=CN N1 #3 NC=C N2 #4 N=N N3 #5 N2OX N4 #6 NC=O C1 #7 CB C2 #8 CB C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CR C8 #14 C=ON H1 #15 HNCC H2 #16 HC H3 #17 HC H41 #18 HNCO H42 #19 HNCO H5 #20 HC H6 #21 HC H71 #22 HC H72 #23 HC H73 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 7 N1 #3 40 N2 #4 9 N3 #5 67 N4 #6 10 C1 #7 37 C2 #8 37 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 1 C8 #14 3 H1 #15 28 H2 #16 5 H3 #17 5 H41 #18 28 H42 #19 28 H5 #20 5 H6 #21 5 H71 #22 5 H72 #23 5 H73 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H41 #18 0.000 H42 #19 0.000 H5 #20 0.000 H6 #21 0.000 H71 #22 0.000 H72 #23 0.000 H73 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.633 O2 #2 -0.570 N1 #3 -0.458 N2 #4 -0.249 N3 #5 0.741 N4 #6 -0.800 C1 #7 0.100 C2 #8 -0.150 C3 #9 -0.150 C4 #10 0.086 C5 #11 -0.150 C6 #12 -0.150 C7 #13 0.099 C8 #14 0.544 H1 #15 0.400 H2 #16 0.150 H3 #17 0.150 H41 #18 0.370 H42 #19 0.370 H5 #20 0.150 H6 #21 0.150 H71 #22 0.000 H72 #23 0.000 H73 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 30.40443 Bond Stretching 2.26123 Angle Bending 5.67744 Out-of-Plane Bending -0.88802 Stretch-Bend 0.49257 Bond Torsion Rotatable Bonds 9.42538 Ring Bonds 0.21690 Total Torsion 9.64227 Nonbonded vdW Repulsion 47.91587 vdW Attraction -22.31444 Net vdW 25.60143 Electrostatic -12.38249 RMS gradient = 3.83E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N3 #5 32 67 0 1.281 1.269 0.012 0.075 7.926 O2 #2 C8 #14 7 3 0 1.224 1.222 0.002 0.005 12.950 N1 #3 N2 #4 40 9 0 1.368 1.352 0.016 0.078 4.382 N1 #3 C1 #7 40 37 0 1.405 1.398 0.007 0.024 6.168 N1 #3 H1 #15 40 28 0 1.025 1.018 0.007 0.026 6.576 N2 #4 N3 #5 9 67 0 1.278 1.258 0.020 0.192 6.752 N3 #5 C7 #13 67 1 0 1.466 1.459 0.007 0.014 4.188 N4 #6 C8 #14 10 3 0 1.368 1.369 -0.001 0.001 5.829 N4 #6 H41 #18 10 28 0 1.012 1.015 -0.003 0.003 6.663 N4 #6 H42 #19 10 28 0 1.009 1.015 -0.006 0.015 6.663 C1 #7 C2 #8 37 37 0 1.401 1.374 0.027 0.280 5.573 C1 #7 C6 #12 37 37 0 1.401 1.374 0.027 0.286 5.573 C2 #8 C3 #9 37 37 0 1.399 1.374 0.025 0.241 5.573 C2 #8 H2 #16 37 5 0 1.088 1.084 0.004 0.005 5.306 C3 #9 C4 #10 37 37 0 1.398 1.374 0.024 0.226 5.573 C3 #9 H3 #17 37 5 0 1.089 1.084 0.005 0.008 5.306 C4 #10 C5 #11 37 37 0 1.398 1.374 0.024 0.224 5.573 C4 #10 C8 #14 37 3 1 1.487 1.457 0.030 0.281 4.488 C5 #11 C6 #12 37 37 0 1.401 1.374 0.027 0.272 5.573 C5 #11 H5 #20 37 5 0 1.086 1.084 0.002 0.001 5.306 C6 #12 H6 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #13 H71 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #13 H72 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #13 H73 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.2612 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #3 C1 9 40 37 0 119.090 112.751 6.339 1.041 1.236 N2 N1 #3 H1 9 40 28 0 113.562 112.549 1.013 0.017 0.774 C1 N1 #3 H1 37 40 28 0 115.811 110.288 5.523 0.426 0.662 N1 N2 #4 N3 40 9 67 0 111.170 108.056 3.114 0.320 1.538 O1 N3 #5 N2 32 67 9 0 125.237 125.531 -0.294 0.003 1.325 O1 N3 #5 C7 32 67 1 0 119.415 119.589 -0.174 0.001 1.233 N2 N3 #5 C7 9 67 1 0 115.336 115.581 -0.245 0.002 1.178 C8 N4 #6 H41 3 10 28 0 115.555 120.277 -4.722 0.290 0.575 C8 N4 #6 H42 3 10 28 0 122.086 120.277 1.809 0.041 0.575 H41 N4 #6 H42 28 10 28 0 117.210 115.630 1.580 0.024 0.435 N1 C1 #7 C2 40 37 37 0 119.178 121.633 -2.455 0.140 1.045 N1 C1 #7 C6 40 37 37 0 122.400 121.633 0.767 0.013 1.045 C2 C1 #7 C6 37 37 37 0 118.157 119.977 -1.820 0.049 0.669 C1 C2 #8 C3 37 37 37 0 120.992 119.977 1.015 0.015 0.669 C1 C2 #8 H2 37 37 5 0 120.291 120.571 -0.280 0.001 0.563 C3 C2 #8 H2 37 37 5 0 118.717 120.571 -1.854 0.043 0.563 C2 C3 #9 C4 37 37 37 0 120.285 119.977 0.308 0.001 0.669 C2 C3 #9 H3 37 37 5 0 119.559 120.571 -1.012 0.013 0.563 C4 C3 #9 H3 37 37 5 0 120.155 120.571 -0.416 0.002 0.563 C3 C4 #10 C5 37 37 37 0 119.286 119.977 -0.691 0.007 0.669 C3 C4 #10 C8 37 37 3 1 118.393 114.475 3.918 0.261 0.798 C5 C4 #10 C8 37 37 3 1 122.302 114.475 7.827 1.013 0.798 C4 C5 #11 C6 37 37 37 0 120.050 119.977 0.073 0.000 0.669 C4 C5 #11 H5 37 37 5 0 121.273 120.571 0.702 0.006 0.563 C6 C5 #11 H5 37 37 5 0 118.644 120.571 -1.927 0.046 0.563 C1 C6 #12 C5 37 37 37 0 121.147 119.977 1.170 0.020 0.669 C1 C6 #12 H6 37 37 5 0 120.096 120.571 -0.475 0.003 0.563 C5 C6 #12 H6 37 37 5 0 118.753 120.571 -1.818 0.041 0.563 N3 C7 #13 H71 67 1 5 0 109.212 106.474 2.738 0.118 0.732 N3 C7 #13 H72 67 1 5 0 108.534 106.474 2.060 0.067 0.732 N3 C7 #13 H73 67 1 5 0 108.640 106.474 2.166 0.074 0.732 H71 C7 #13 H72 5 1 5 0 109.882 108.836 1.046 0.012 0.516 H71 C7 #13 H73 5 1 5 0 109.797 108.836 0.961 0.010 0.516 H72 C7 #13 H73 5 1 5 0 110.739 108.836 1.903 0.040 0.516 O2 C8 #14 N4 7 3 10 0 120.671 127.152 -6.481 0.873 0.907 O2 C8 #14 C4 7 3 37 1 121.761 119.968 1.793 0.051 0.734 N4 C8 #14 C4 10 3 37 1 117.538 112.495 5.043 0.592 1.101 TOTAL ANGLE STRAIN ENERGY = 5.6774 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #3 C1 9 40 37 0 119.090 6.339 0.016 0.076 0.300 C1 N1 #3 N2 37 40 9 0 119.090 6.339 0.007 0.036 0.300 N2 N1 #3 H1 9 40 28 0 113.562 1.013 0.016 0.012 0.300 H1 N1 #3 N2 28 40 9 0 113.562 1.013 0.007 0.002 0.100 C1 N1 #3 H1 37 40 28 0 115.811 5.523 0.007 0.044 0.423 H1 N1 #3 C1 28 40 37 0 115.811 5.523 0.007 0.019 0.186 N1 N2 #4 N3 40 9 67 0 111.170 3.114 0.016 0.037 0.300 N3 N2 #4 N1 67 9 40 0 111.170 3.114 0.020 0.048 0.300 O1 N3 #5 N2 32 67 9 0 125.237 -0.294 0.012 -0.003 0.300 N2 N3 #5 O1 9 67 32 0 125.237 -0.294 0.020 -0.004 0.300 O1 N3 #5 C7 32 67 1 0 119.415 -0.174 0.012 -0.002 0.300 C7 N3 #5 O1 1 67 32 0 119.415 -0.174 0.007 -0.001 0.300 N2 N3 #5 C7 9 67 1 0 115.336 -0.245 0.020 -0.004 0.300 C7 N3 #5 N2 1 67 9 0 115.336 -0.245 0.007 -0.001 0.300 C8 N4 #6 H41 3 10 28 0 115.555 -4.722 -0.001 0.002 0.137 H41 N4 #6 C8 28 10 3 0 115.555 -4.722 -0.003 0.002 0.066 C8 N4 #6 H42 3 10 28 0 122.086 1.809 -0.001 -0.001 0.137 H42 N4 #6 C8 28 10 3 0 122.086 1.809 -0.006 -0.002 0.066 H41 N4 #6 H42 28 10 28 0 117.210 1.580 -0.003 -0.001 0.081 H42 N4 #6 H41 28 10 28 0 117.210 1.580 -0.006 -0.002 0.081 N1 C1 #7 C2 40 37 37 0 119.178 -2.455 0.007 -0.041 0.901 C2 C1 #7 N1 37 37 40 0 119.178 -2.455 0.027 -0.072 0.429 N1 C1 #7 C6 40 37 37 0 122.400 0.767 0.007 0.013 0.901 C6 C1 #7 N1 37 37 40 0 122.400 0.767 0.027 0.023 0.429 C2 C1 #7 C6 37 37 37 0 118.157 -1.820 0.027 0.051 -0.411 C6 C1 #7 C2 37 37 37 0 118.157 -1.820 0.027 0.052 -0.411 C1 C2 #8 C3 37 37 37 0 120.992 1.015 0.027 -0.028 -0.411 C3 C2 #8 C1 37 37 37 0 120.992 1.015 0.025 -0.026 -0.411 C1 C2 #8 H2 37 37 5 0 120.291 -0.280 0.027 -0.005 0.250 H2 C2 #8 C1 5 37 37 0 120.291 -0.280 0.004 -0.001 0.279 C3 C2 #8 H2 37 37 5 0 118.717 -1.854 0.025 -0.029 0.250 H2 C2 #8 C3 5 37 37 0 118.717 -1.854 0.004 -0.005 0.279 C2 C3 #9 C4 37 37 37 0 120.285 0.308 0.025 -0.008 -0.411 C4 C3 #9 C2 37 37 37 0 120.285 0.308 0.024 -0.008 -0.411 C2 C3 #9 H3 37 37 5 0 119.559 -1.012 0.025 -0.016 0.250 H3 C3 #9 C2 5 37 37 0 119.559 -1.012 0.005 -0.003 0.279 C4 C3 #9 H3 37 37 5 0 120.155 -0.416 0.024 -0.006 0.250 H3 C3 #9 C4 5 37 37 0 120.155 -0.416 0.005 -0.001 0.279 C3 C4 #10 C5 37 37 37 0 119.286 -0.691 0.024 0.017 -0.411 C5 C4 #10 C3 37 37 37 0 119.286 -0.691 0.024 0.017 -0.411 C3 C4 #10 C8 37 37 3 1 118.393 3.918 0.024 0.052 0.217 C8 C4 #10 C3 3 37 37 1 118.393 3.918 0.030 0.054 0.179 C5 C4 #10 C8 37 37 3 1 122.302 7.827 0.024 0.103 0.217 C8 C4 #10 C5 3 37 37 1 122.302 7.827 0.030 0.107 0.179 C4 C5 #11 C6 37 37 37 0 120.050 0.073 0.024 -0.002 -0.411 C6 C5 #11 C4 37 37 37 0 120.050 0.073 0.027 -0.002 -0.411 C4 C5 #11 H5 37 37 5 0 121.273 0.702 0.024 0.011 0.250 H5 C5 #11 C4 5 37 37 0 121.273 0.702 0.002 0.001 0.279 C6 C5 #11 H5 37 37 5 0 118.644 -1.927 0.027 -0.032 0.250 H5 C5 #11 C6 5 37 37 0 118.644 -1.927 0.002 -0.002 0.279 C1 C6 #12 C5 37 37 37 0 121.147 1.170 0.027 -0.033 -0.411 C5 C6 #12 C1 37 37 37 0 121.147 1.170 0.027 -0.032 -0.411 C1 C6 #12 H6 37 37 5 0 120.096 -0.475 0.027 -0.008 0.250 H6 C6 #12 C1 5 37 37 0 120.096 -0.475 0.003 -0.001 0.279 C5 C6 #12 H6 37 37 5 0 118.753 -1.818 0.027 -0.031 0.250 H6 C6 #12 C5 5 37 37 0 118.753 -1.818 0.003 -0.004 0.279 N3 C7 #13 H71 67 1 5 0 109.212 2.738 0.007 0.014 0.300 H71 C7 #13 N3 5 1 67 0 109.212 2.738 0.000 0.000 0.100 N3 C7 #13 H72 67 1 5 0 108.534 2.060 0.007 0.011 0.300 H72 C7 #13 N3 5 1 67 0 108.534 2.060 0.000 0.000 0.100 N3 C7 #13 H73 67 1 5 0 108.640 2.166 0.007 0.011 0.300 H73 C7 #13 N3 5 1 67 0 108.640 2.166 0.000 0.000 0.100 H71 C7 #13 H72 5 1 5 0 109.882 1.046 0.000 0.000 0.115 H72 C7 #13 H71 5 1 5 0 109.882 1.046 0.000 0.000 0.115 H71 C7 #13 H73 5 1 5 0 109.797 0.961 0.000 0.000 0.115 H73 C7 #13 H71 5 1 5 0 109.797 0.961 0.000 0.000 0.115 H72 C7 #13 H73 5 1 5 0 110.739 1.903 0.000 0.000 0.115 H73 C7 #13 H72 5 1 5 0 110.739 1.903 0.000 0.000 0.115 O2 C8 #14 N4 7 3 10 0 120.671 -6.481 0.002 -0.029 0.771 N4 C8 #14 O2 10 3 7 0 120.671 -6.481 -0.001 0.007 0.353 O2 C8 #14 C4 7 3 37 2 121.761 1.793 0.002 0.007 0.707 C4 C8 #14 O2 37 3 7 2 121.761 1.793 0.030 0.001 0.007 N4 C8 #14 C4 10 3 37 2 117.538 5.043 -0.001 -0.004 0.300 C4 C8 #14 N4 37 3 10 2 117.538 5.043 0.030 0.115 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4926 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 H1 #15 9 40 37 28 34.502 -0.130 -0.005 N2 N1 H1 C1 #7 9 40 28 37 -32.684 -0.117 -0.005 C1 N1 H1 N2 #4 37 40 28 9 33.356 -0.122 -0.005 O1 N3 N2 C7 #13 32 67 9 1 -1.138 0.002 0.070 O1 N3 C7 N2 #4 32 67 1 9 1.067 0.002 0.070 N2 N3 C7 O1 #1 9 67 1 32 -1.028 0.002 0.070 C8 N4 H41 H42 #19 3 10 28 28 -21.888 -0.200 -0.019 C8 N4 H42 H41 #18 3 10 28 28 23.389 -0.228 -0.019 H41 N4 H42 C8 #14 28 10 28 3 -22.221 -0.206 -0.019 N1 C1 C2 C6 #12 40 37 37 37 5.086 0.026 0.046 N1 C1 C6 C2 #8 40 37 37 37 -5.259 0.028 0.046 C2 C1 C6 N1 #3 37 37 37 40 5.036 0.026 0.046 C1 C2 C3 H2 #16 37 37 37 5 -0.097 0.000 0.015 C1 C2 H2 C3 #9 37 37 5 37 0.096 0.000 0.015 C3 C2 H2 C1 #7 37 37 5 37 -0.095 0.000 0.015 C2 C3 C4 H3 #17 37 37 37 5 -0.283 0.000 0.015 C2 C3 H3 C4 #10 37 37 5 37 0.281 0.000 0.015 C4 C3 H3 C2 #8 37 37 5 37 -0.282 0.000 0.015 C3 C4 C5 C8 #14 37 37 37 3 -1.371 0.001 0.027 C3 C4 C8 C5 #11 37 37 3 37 1.360 0.001 0.027 C5 C4 C8 C3 #9 37 37 3 37 -1.415 0.001 0.027 C4 C5 C6 H5 #20 37 37 37 5 -1.837 0.001 0.015 C4 C5 H5 C6 #12 37 37 5 37 1.861 0.001 0.015 C6 C5 H5 C4 #10 37 37 5 37 -1.812 0.001 0.015 C1 C6 C5 H6 #21 37 37 37 5 0.634 0.000 0.015 C1 C6 H6 C5 #11 37 37 5 37 -0.627 0.000 0.015 C5 C6 H6 C1 #7 37 37 5 37 0.619 0.000 0.015 O2 C8 N4 C4 #10 7 3 10 37 -1.727 0.008 0.116 O2 C8 C4 N4 #6 7 3 37 10 1.747 0.008 0.116 N4 C8 C4 O2 #2 10 3 37 7 -1.675 0.007 0.116 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8880 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N3 #5 N2 #4 N1 32 67 9 40 0 -2.527 0.023 0.000 12.000 0.000 O1 N3 #5 C7 #13 H71 32 67 1 5 0 3.082 0.000 0.000 0.000 0.000 O1 N3 #5 C7 #13 H72 32 67 1 5 0 -116.699 0.000 0.000 0.000 0.000 O1 N3 #5 C7 #13 H73 32 67 1 5 0 122.821 0.000 0.000 0.000 0.000 O2 C8 #14 N4 #6 H41 7 3 10 28 0 6.374 1.050 1.435 4.975 -0.454 O2 C8 #14 N4 #6 H42 7 3 10 28 0 160.269 0.498 1.435 4.975 -0.454 O2 C8 #14 C4 #10 C3 7 3 37 37 1 -19.104 0.242 0.000 2.256 0.000 O2 C8 #14 C4 #10 C5 7 3 37 37 1 159.287 0.282 0.000 2.256 0.000 N1 N2 #4 N3 #5 C7 40 9 67 1 0 178.732 0.006 0.000 12.000 0.000 N1 C1 #7 C2 #8 C3 40 37 37 37 0 -177.142 0.017 0.000 7.000 0.000 N1 C1 #7 C2 #8 H2 40 37 37 5 0 2.745 0.016 0.000 7.000 0.000 N1 C1 #7 C6 #12 C5 40 37 37 37 0 176.975 0.019 0.000 7.000 0.000 N1 C1 #7 C6 #12 H6 40 37 37 5 0 -2.293 0.011 0.000 7.000 0.000 N2 N1 #3 C1 #7 C2 9 40 37 37 0 -165.761 0.242 0.000 4.000 0.000 N2 N1 #3 C1 #7 C6 9 40 37 37 0 20.265 0.480 0.000 4.000 0.000 N2 N3 #5 C7 #13 H71 9 67 1 5 0 -178.099 0.000 0.000 0.000 0.000 N2 N3 #5 C7 #13 H72 9 67 1 5 0 62.121 0.000 0.000 0.000 0.000 N2 N3 #5 C7 #13 H73 9 67 1 5 0 -58.360 0.000 0.000 0.000 0.000 N3 N2 #4 N1 #3 C1 67 9 40 37 0 151.789 0.804 0.000 3.600 0.000 N3 N2 #4 N1 #3 H1 67 9 40 28 0 9.956 0.108 0.000 3.600 0.000 N4 C8 #14 C4 #10 C3 10 3 37 37 1 158.925 0.323 0.000 2.500 0.000 N4 C8 #14 C4 #10 C5 10 3 37 37 1 -22.683 0.372 0.000 2.500 0.000 C1 C2 #8 C3 #9 C4 37 37 37 37 0 0.717 0.001 0.000 7.000 0.000 C1 C2 #8 C3 #9 H3 37 37 37 5 0 -179.608 0.000 0.000 7.000 0.000 C1 C6 #12 C5 #11 C4 37 37 37 37 0 -0.770 0.001 0.000 7.000 0.000 C1 C6 #12 C5 #11 H5 37 37 37 5 0 -178.677 0.004 0.000 7.000 0.000 C2 C1 #7 N1 #3 H1 37 37 40 28 0 -24.754 3.275 0.715 2.628 3.355 C2 C1 #7 C6 #12 C5 37 37 37 37 0 2.942 0.018 0.000 7.000 0.000 C2 C1 #7 C6 #12 H6 37 37 37 5 0 -176.325 0.029 0.000 7.000 0.000 C2 C3 #9 C4 #10 C5 37 37 37 37 0 1.519 0.005 0.000 7.000 0.000 C2 C3 #9 C4 #10 C8 37 37 37 3 0 179.960 0.000 0.000 7.000 0.000 C3 C2 #8 C1 #7 C6 37 37 37 37 0 -2.913 0.018 0.000 7.000 0.000 C3 C4 #10 C5 #11 C6 37 37 37 37 0 -1.490 0.005 0.000 7.000 0.000 C3 C4 #10 C5 #11 H5 37 37 37 5 0 176.360 0.028 0.000 7.000 0.000 C4 C3 #9 C2 #8 H2 37 37 37 5 0 -179.172 0.001 0.000 7.000 0.000 C4 C5 #11 C6 #12 H6 37 37 37 5 0 178.507 0.005 0.000 7.000 0.000 C4 C8 #14 N4 #6 H41 37 3 10 28 2 -171.679 0.126 0.000 6.000 0.000 C4 C8 #14 N4 #6 H42 37 3 10 28 2 -17.783 0.560 0.000 6.000 0.000 C5 C4 #10 C3 #9 H3 37 37 37 5 0 -178.155 0.007 0.000 7.000 0.000 C6 C1 #7 N1 #3 H1 37 37 40 28 0 161.273 1.034 0.715 2.628 3.355 C6 C1 #7 C2 #8 H2 37 37 37 5 0 176.975 0.019 0.000 7.000 0.000 C6 C5 #11 C4 #10 C8 37 37 37 3 0 -179.868 0.000 0.000 7.000 0.000 C8 C4 #10 C3 #9 H3 3 37 37 5 0 0.287 0.000 0.000 7.000 0.000 C8 C4 #10 C5 #11 H5 3 37 37 5 0 -2.018 0.009 0.000 7.000 0.000 H2 C2 #8 C3 #9 H3 5 37 37 5 0 0.503 0.001 0.000 7.000 0.000 H5 C5 #11 C6 #12 H6 5 37 37 5 0 0.600 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.6423 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 22.644 25.601 47.916 -22.314 -12.382 9.425 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O1 #1 2.522 4.030 5.944 -1.915 28.071 3.767 0.072 C1 #7 O1 #1 3.835 -0.062 0.095 -0.157 -5.411 3.955 0.064 C1 #7 N3 #5 3.439 0.097 0.477 -0.380 5.290 4.035 0.067 C2 #8 O2 #2 4.219 -0.051 0.023 -0.075 6.651 3.916 0.061 C2 #8 N2 #4 3.653 -0.029 0.217 -0.246 2.512 4.015 0.066 C2 #8 N3 #5 4.519 -0.049 0.015 -0.064 -8.079 4.035 0.067 C3 #9 O2 #2 2.828 1.513 2.511 -0.998 7.398 3.916 0.061 C3 #9 N1 #3 3.710 -0.036 0.207 -0.243 4.551 4.055 0.068 C3 #9 N4 #6 3.677 -0.026 0.230 -0.257 8.018 4.055 0.068 C4 #10 N1 #3 4.230 -0.064 0.039 -0.103 -3.063 4.055 0.068 C4 #10 C1 #7 2.826 3.553 5.280 -1.727 0.747 4.193 0.068 C5 #11 O2 #2 3.615 -0.039 0.166 -0.205 5.810 3.916 0.061 C5 #11 N1 #3 3.738 -0.042 0.188 -0.231 4.516 4.055 0.068 C5 #11 N2 #4 4.247 -0.060 0.032 -0.092 2.886 4.015 0.066 C5 #11 N4 #6 2.906 1.851 3.022 -1.171 10.112 4.055 0.068 C5 #11 C2 #8 2.788 4.053 5.933 -1.880 1.974 4.193 0.068 C6 #12 N2 #4 2.852 1.995 3.204 -1.209 3.205 4.015 0.066 C6 #12 N3 #5 4.082 -0.067 0.058 -0.125 -8.933 4.035 0.067 C6 #12 N4 #6 4.292 -0.061 0.033 -0.094 9.177 4.055 0.068 C6 #12 C3 #9 2.784 4.113 6.011 -1.899 1.977 4.193 0.068 C7 #13 N1 #3 3.538 -0.023 0.246 -0.270 -3.147 3.914 0.070 C7 #13 C1 #7 4.673 -0.043 0.011 -0.054 0.696 4.075 0.067 C8 #14 C1 #7 4.313 -0.061 0.034 -0.095 4.139 4.095 0.067 C8 #14 C2 #8 3.773 -0.041 0.187 -0.228 -5.314 4.095 0.067 C8 #14 C6 #12 3.805 -0.048 0.169 -0.216 -5.270 4.095 0.067 H1 #15 O1 #1 2.034 0.078 0.219 -0.141 -40.351 2.494 0.019 H1 #15 N3 #5 2.261 0.007 0.090 -0.083 31.941 2.582 0.017 H1 #15 C2 #8 2.593 0.394 0.759 -0.364 -5.654 3.403 0.031 H1 #15 C6 #12 3.331 -0.031 0.041 -0.072 -4.420 3.403 0.031 H2 #16 N1 #3 2.651 0.513 0.916 -0.403 -6.334 3.563 0.030 H2 #16 C4 #10 3.402 -0.005 0.095 -0.100 0.933 3.793 0.025 H2 #16 C5 #11 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H2 #16 C6 #12 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H2 #16 H1 #15 2.408 0.020 0.131 -0.111 8.107 2.792 0.021 H3 #17 O2 #2 2.542 0.357 0.735 -0.378 -10.954 3.280 0.036 H3 #17 C1 #7 3.417 -0.007 0.090 -0.097 1.077 3.793 0.025 H3 #17 C5 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #17 C6 #12 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H3 #17 C8 #14 2.678 0.534 0.929 -0.395 7.448 3.633 0.027 H3 #17 H2 #16 2.459 0.066 0.213 -0.147 2.234 2.970 0.022 H41 #18 O2 #2 2.436 -0.019 0.020 -0.039 -21.133 2.443 0.019 H41 #18 C4 #10 3.342 -0.031 0.039 -0.070 2.342 3.403 0.031 H42 #19 C4 #10 2.653 0.283 0.597 -0.315 2.938 3.403 0.031 H42 #19 C5 #11 2.681 0.240 0.534 -0.294 -6.748 3.403 0.031 H5 #20 N4 #6 2.647 0.524 0.931 -0.407 -14.776 3.563 0.030 H5 #20 C1 #7 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025 H5 #20 C2 #8 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H5 #20 C3 #9 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H5 #20 C8 #14 2.776 0.332 0.645 -0.313 7.187 3.633 0.027 H5 #20 H42 #19 2.217 0.142 0.331 -0.189 8.130 2.792 0.021 H6 #21 N1 #3 2.711 0.381 0.730 -0.349 -6.196 3.563 0.030 H6 #21 N2 #4 2.564 0.627 1.084 -0.457 -4.744 3.489 0.031 H6 #21 N3 #5 3.806 -0.026 0.011 -0.037 9.571 3.526 0.030 H6 #21 C2 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #21 C3 #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H6 #21 C4 #10 3.401 -0.004 0.096 -0.100 0.933 3.793 0.025 H6 #21 H5 #20 2.444 0.075 0.228 -0.153 2.247 2.970 0.022 H71 #22 O1 #1 2.456 0.762 1.292 -0.531 0.000 3.368 0.034 H71 #22 N2 #4 3.227 -0.021 0.083 -0.104 0.000 3.489 0.031 H72 #23 O1 #1 3.053 -0.013 0.117 -0.131 0.000 3.368 0.034 H72 #23 N2 #4 2.619 0.479 0.879 -0.399 0.000 3.489 0.031 H73 #24 O1 #1 3.089 -0.019 0.102 -0.121 0.000 3.368 0.034 H73 #24 N1 #3 3.857 -0.025 0.011 -0.035 0.000 3.563 0.030 H73 #24 N2 #4 2.595 0.542 0.966 -0.424 0.000 3.489 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,4-DIACETYL-3,6-DINITROTETRAHYDROIMIDAZO(4,5-D)IMIDAZOLE-2 981051409 New Structure Name/Conformational Index: DEFLEF RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 8 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 13 PI PAIR ON SP2-N 19 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C7 #1 CR N1 #2 NC=O N11 #3 NO2 O12 #4 O2N O13 #5 O2N C2 #6 CONN O21 #7 O=CN N3 #8 NC=O C31 #9 C=ON C33 #10 CR O32 #11 O=CN C8 #12 CR N4 #13 NC=O N41 #14 NO2 O43 #15 O2N O42 #16 O2N C5 #17 CONN O51 #18 O=CN N6 #19 NC=O C61 #20 C=ON C62 #21 CR O63 #22 O=CN H1 #23 HC H2 #24 HC H3 #25 HC H4 #26 HC H5 #27 HC H6 #28 HC H7 #29 HC H8 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C7 #1 1 N1 #2 10 N11 #3 45 O12 #4 32 O13 #5 32 C2 #6 3 O21 #7 7 N3 #8 10 C31 #9 3 C33 #10 1 O32 #11 7 C8 #12 1 N4 #13 10 N41 #14 45 O43 #15 32 O42 #16 32 C5 #17 3 O51 #18 7 N6 #19 10 C61 #20 3 C62 #21 1 O63 #22 7 H1 #23 5 H2 #24 5 H3 #25 5 H4 #26 5 H5 #27 5 H6 #28 5 H7 #29 5 H8 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C7 #1 0.000 N1 #2 0.000 N11 #3 0.000 O12 #4 0.000 O13 #5 0.000 C2 #6 0.000 O21 #7 0.000 N3 #8 0.000 C31 #9 0.000 C33 #10 0.000 O32 #11 0.000 C8 #12 0.000 N4 #13 0.000 N41 #14 0.000 O43 #15 0.000 O42 #16 0.000 C5 #17 0.000 O51 #18 0.000 N6 #19 0.000 C61 #20 0.000 C62 #21 0.000 O63 #22 0.000 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C7 #1 0.600 N1 #2 -0.344 N11 #3 1.024 O12 #4 -0.520 O13 #5 -0.520 C2 #6 0.690 O21 #7 -0.570 N3 #8 -0.420 C31 #9 0.569 C33 #10 0.061 O32 #11 -0.570 C8 #12 0.600 N4 #13 -0.344 N41 #14 1.024 O43 #15 -0.520 O42 #16 -0.520 C5 #17 0.690 O51 #18 -0.570 N6 #19 -0.420 C61 #20 0.569 C62 #21 0.061 O63 #22 -0.570 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -296.27655 Bond Stretching 2.72260 Angle Bending 31.14621 Out-of-Plane Bending -4.93534 Stretch-Bend -4.33478 Bond Torsion Rotatable Bonds 10.60849 Ring Bonds 18.44894 Total Torsion 29.05743 Nonbonded vdW Repulsion 74.56409 vdW Attraction -43.85332 Net vdW 30.71076 Electrostatic -380.64342 RMS gradient = 4.12E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C7 #1 N1 #2 1 10 0 1.435 1.436 -0.001 0.001 4.664 C7 #1 C8 #12 1 1 0 1.537 1.508 0.029 0.238 4.258 C7 #1 N6 #19 1 10 0 1.451 1.436 0.015 0.072 4.664 C7 #1 H2 #24 1 5 0 1.097 1.093 0.004 0.007 4.766 N1 #2 N11 #3 10 45 0 1.389 1.402 -0.013 0.043 3.524 N1 #2 C2 #6 10 3 0 1.385 1.369 0.016 0.110 5.829 N11 #3 O12 #4 45 32 0 1.230 1.233 -0.003 0.005 9.420 N11 #3 O13 #5 45 32 0 1.226 1.233 -0.007 0.037 9.420 C2 #6 O21 #7 3 7 0 1.219 1.222 -0.003 0.010 12.950 C2 #6 N3 #8 3 10 0 1.414 1.369 0.045 0.780 5.829 N3 #8 C31 #9 10 3 0 1.380 1.369 0.011 0.051 5.829 N3 #8 C8 #12 10 1 0 1.451 1.436 0.015 0.072 4.664 C31 #9 C33 #10 3 1 0 1.506 1.492 0.014 0.061 4.190 C31 #9 O32 #11 3 7 0 1.230 1.222 0.008 0.065 12.950 C33 #10 H6 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C33 #10 H7 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C33 #10 H8 #30 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #12 N4 #13 1 10 0 1.435 1.436 -0.001 0.001 4.664 C8 #12 H1 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 N4 #13 N41 #14 10 45 0 1.389 1.402 -0.013 0.043 3.524 N4 #13 C5 #17 10 3 0 1.385 1.369 0.016 0.110 5.829 N41 #14 O43 #15 45 32 0 1.230 1.233 -0.003 0.005 9.420 N41 #14 O42 #16 45 32 0 1.226 1.233 -0.007 0.037 9.420 C5 #17 O51 #18 3 7 0 1.219 1.222 -0.003 0.010 12.950 C5 #17 N6 #19 3 10 0 1.414 1.369 0.045 0.781 5.829 N6 #19 C61 #20 10 3 0 1.380 1.369 0.011 0.050 5.829 C61 #20 C62 #21 3 1 0 1.507 1.492 0.015 0.062 4.190 C61 #20 O63 #22 3 7 0 1.230 1.222 0.008 0.065 12.950 C62 #21 H3 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C62 #21 H4 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C62 #21 H5 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.7226 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C7 #1 C8 10 1 1 0 101.554 109.960 -8.406 1.722 1.050 N1 C7 #1 N6 10 1 10 0 114.639 111.995 2.644 0.179 1.191 N1 C7 #1 H2 10 1 5 0 109.135 107.646 1.489 0.036 0.740 C8 C7 #1 N6 1 1 10 0 105.040 109.960 -4.920 0.576 1.050 C8 C7 #1 H2 1 1 5 0 110.670 110.549 0.121 0.000 0.636 N6 C7 #1 H2 10 1 5 0 114.868 107.646 7.222 0.803 0.740 C7 N1 #2 N11 1 10 45 0 118.787 109.599 9.188 2.196 1.268 C7 N1 #2 C2 1 10 3 0 112.277 119.600 -7.323 1.015 0.821 N11 N1 #2 C2 45 10 3 0 122.747 113.447 9.300 2.149 1.212 N1 N11 #3 O12 10 45 32 0 114.681 112.194 2.487 0.210 1.578 N1 N11 #3 O13 10 45 32 0 117.004 112.194 4.810 0.773 1.578 O12 N11 #3 O13 32 45 32 0 128.296 128.036 0.260 0.002 1.467 N1 C2 #6 O21 10 3 7 0 128.640 127.152 1.488 0.044 0.907 N1 C2 #6 N3 10 3 10 0 107.550 114.923 -7.373 2.020 1.612 O21 C2 #6 N3 7 3 10 0 123.777 127.152 -3.375 0.232 0.907 C2 N3 #8 C31 3 10 3 0 119.188 120.274 -1.086 0.018 0.709 C2 N3 #8 C8 3 10 1 0 108.859 119.600 -10.741 2.232 0.821 C31 N3 #8 C8 3 10 1 0 117.982 119.600 -1.618 0.048 0.821 N3 C31 #9 C33 10 3 1 0 116.747 112.735 4.012 0.338 0.984 N3 C31 #9 O32 10 3 7 0 121.489 127.152 -5.663 0.663 0.907 C33 C31 #9 O32 1 3 7 0 121.685 124.410 -2.725 0.156 0.938 C31 C33 #10 H6 3 1 5 0 109.722 108.385 1.337 0.025 0.650 C31 C33 #10 H7 3 1 5 0 108.929 108.385 0.544 0.004 0.650 C31 C33 #10 H8 3 1 5 0 111.015 108.385 2.630 0.097 0.650 H6 C33 #10 H7 5 1 5 0 109.344 108.836 0.508 0.003 0.516 H6 C33 #10 H8 5 1 5 0 110.087 108.836 1.251 0.018 0.516 H7 C33 #10 H8 5 1 5 0 107.699 108.836 -1.137 0.015 0.516 C7 C8 #12 N3 1 1 10 0 105.036 109.960 -4.924 0.577 1.050 C7 C8 #12 N4 1 1 10 0 101.549 109.960 -8.411 1.724 1.050 C7 C8 #12 H1 1 1 5 0 110.678 110.549 0.129 0.000 0.636 N3 C8 #12 N4 10 1 10 0 114.634 111.995 2.639 0.178 1.191 N3 C8 #12 H1 10 1 5 0 114.877 107.646 7.231 0.805 0.740 N4 C8 #12 H1 10 1 5 0 109.132 107.646 1.486 0.035 0.740 C8 N4 #13 N41 1 10 45 0 118.783 109.599 9.184 2.194 1.268 C8 N4 #13 C5 1 10 3 0 112.278 119.600 -7.322 1.014 0.821 N41 N4 #13 C5 45 10 3 0 122.750 113.447 9.303 2.150 1.212 N4 N41 #14 O43 10 45 32 0 114.682 112.194 2.488 0.210 1.578 N4 N41 #14 O42 10 45 32 0 116.997 112.194 4.803 0.771 1.578 O43 N41 #14 O42 32 45 32 0 128.301 128.036 0.265 0.002 1.467 N4 C5 #17 O51 10 3 7 0 128.637 127.152 1.485 0.043 0.907 N4 C5 #17 N6 10 3 10 0 107.550 114.923 -7.373 2.020 1.612 O51 C5 #17 N6 7 3 10 0 123.780 127.152 -3.372 0.231 0.907 C7 N6 #19 C5 1 10 3 0 108.856 119.600 -10.744 2.233 0.821 C7 N6 #19 C61 1 10 3 0 117.989 119.600 -1.611 0.047 0.821 C5 N6 #19 C61 3 10 3 0 119.193 120.274 -1.081 0.018 0.709 N6 C61 #20 C62 10 3 1 0 116.745 112.735 4.010 0.337 0.984 N6 C61 #20 O63 10 3 7 0 121.491 127.152 -5.661 0.662 0.907 C62 C61 #20 O63 1 3 7 0 121.685 124.410 -2.725 0.156 0.938 C61 C62 #21 H3 3 1 5 0 109.714 108.385 1.329 0.025 0.650 C61 C62 #21 H4 3 1 5 0 108.922 108.385 0.537 0.004 0.650 C61 C62 #21 H5 3 1 5 0 111.018 108.385 2.633 0.097 0.650 H3 C62 #21 H4 5 1 5 0 109.344 108.836 0.508 0.003 0.516 H3 C62 #21 H5 5 1 5 0 110.091 108.836 1.255 0.018 0.516 H4 C62 #21 H5 5 1 5 0 107.707 108.836 -1.129 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 31.1462 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C7 #1 C8 10 1 1 0 101.554 -8.406 -0.001 0.011 0.338 C8 C7 #1 N1 1 1 10 0 101.554 -8.406 0.029 -0.113 0.187 N1 C7 #1 N6 10 1 10 0 114.639 2.644 -0.001 -0.003 0.300 N6 C7 #1 N1 10 1 10 0 114.639 2.644 0.015 0.030 0.300 N1 C7 #1 H2 10 1 5 0 109.135 1.489 -0.001 -0.001 0.261 H2 C7 #1 N1 5 1 10 0 109.135 1.489 0.004 0.001 0.043 C8 C7 #1 N6 1 1 10 0 105.040 -4.920 0.029 -0.066 0.187 N6 C7 #1 C8 10 1 1 0 105.040 -4.920 0.015 -0.062 0.338 C8 C7 #1 H2 1 1 5 0 110.670 0.121 0.029 0.002 0.227 H2 C7 #1 C8 5 1 1 0 110.670 0.121 0.004 0.000 0.070 N6 C7 #1 H2 10 1 5 0 114.868 7.222 0.015 0.071 0.261 H2 C7 #1 N6 5 1 10 0 114.868 7.222 0.004 0.003 0.043 C7 N1 #2 N11 1 10 45 0 118.787 9.188 -0.001 -0.010 0.300 N11 N1 #2 C7 45 10 1 0 118.787 9.188 -0.013 -0.089 0.300 C7 N1 #2 C2 1 10 3 0 112.277 -7.323 -0.001 -0.001 -0.021 C2 N1 #2 C7 3 10 1 0 112.277 -7.323 0.016 -0.103 0.340 N11 N1 #2 C2 45 10 3 0 122.747 9.300 -0.013 -0.090 0.300 C2 N1 #2 N11 3 10 45 0 122.747 9.300 0.016 0.115 0.300 N1 N11 #3 O12 10 45 32 0 114.681 2.487 -0.013 -0.024 0.300 O12 N11 #3 N1 32 45 10 0 114.681 2.487 -0.003 -0.005 0.300 N1 N11 #3 O13 10 45 32 0 117.004 4.810 -0.013 -0.047 0.300 O13 N11 #3 N1 32 45 10 0 117.004 4.810 -0.007 -0.027 0.300 O12 N11 #3 O13 32 45 32 0 128.296 0.260 -0.003 -0.001 0.300 O13 N11 #3 O12 32 45 32 0 128.296 0.260 -0.007 -0.001 0.300 N1 C2 #6 O21 10 3 7 0 128.640 1.488 0.016 0.022 0.353 O21 C2 #6 N1 7 3 10 0 128.640 1.488 -0.003 -0.009 0.771 N1 C2 #6 N3 10 3 10 0 107.550 -7.373 0.016 -0.320 1.050 N3 C2 #6 N1 10 3 10 0 107.550 -7.373 0.045 -0.877 1.050 O21 C2 #6 N3 7 3 10 0 123.777 -3.375 -0.003 0.021 0.771 N3 C2 #6 O21 10 3 7 0 123.777 -3.375 0.045 -0.135 0.353 C2 N3 #8 C31 3 10 3 0 119.188 -1.086 0.045 0.027 -0.219 C31 N3 #8 C2 3 10 3 0 119.188 -1.086 0.011 0.007 -0.219 C2 N3 #8 C8 3 10 1 0 108.859 -10.741 0.045 -0.414 0.340 C8 N3 #8 C2 1 10 3 0 108.859 -10.741 0.015 0.008 -0.021 C31 N3 #8 C8 3 10 1 0 117.982 -1.618 0.011 -0.015 0.340 C8 N3 #8 C31 1 10 3 0 117.982 -1.618 0.015 0.001 -0.021 N3 C31 #9 C33 10 3 1 0 116.747 4.012 0.011 0.082 0.732 C33 C31 #9 N3 1 3 10 0 116.747 4.012 0.014 0.033 0.223 N3 C31 #9 O32 10 3 7 0 121.489 -5.663 0.011 -0.056 0.353 O32 C31 #9 N3 7 3 10 0 121.489 -5.663 0.008 -0.092 0.771 C33 C31 #9 O32 1 3 7 0 121.685 -2.725 0.014 -0.015 0.154 O32 C31 #9 C33 7 3 1 0 121.685 -2.725 0.008 -0.049 0.856 C31 C33 #10 H6 3 1 5 0 109.722 1.337 0.014 0.008 0.157 H6 C33 #10 C31 5 1 3 0 109.722 1.337 0.000 0.000 0.115 C31 C33 #10 H7 3 1 5 0 108.929 0.544 0.014 0.003 0.157 H7 C33 #10 C31 5 1 3 0 108.929 0.544 0.001 0.000 0.115 C31 C33 #10 H8 3 1 5 0 111.015 2.630 0.014 0.015 0.157 H8 C33 #10 C31 5 1 3 0 111.015 2.630 0.000 0.000 0.115 H6 C33 #10 H7 5 1 5 0 109.344 0.508 0.000 0.000 0.115 H7 C33 #10 H6 5 1 5 0 109.344 0.508 0.001 0.000 0.115 H6 C33 #10 H8 5 1 5 0 110.087 1.251 0.000 0.000 0.115 H8 C33 #10 H6 5 1 5 0 110.087 1.251 0.000 0.000 0.115 H7 C33 #10 H8 5 1 5 0 107.699 -1.137 0.001 0.000 0.115 H8 C33 #10 H7 5 1 5 0 107.699 -1.137 0.000 0.000 0.115 C7 C8 #12 N3 1 1 10 0 105.036 -4.924 0.029 -0.066 0.187 N3 C8 #12 C7 10 1 1 0 105.036 -4.924 0.015 -0.062 0.338 C7 C8 #12 N4 1 1 10 0 101.549 -8.411 0.029 -0.113 0.187 N4 C8 #12 C7 10 1 1 0 101.549 -8.411 -0.001 0.010 0.338 C7 C8 #12 H1 1 1 5 0 110.678 0.129 0.029 0.002 0.227 H1 C8 #12 C7 5 1 1 0 110.678 0.129 0.004 0.000 0.070 N3 C8 #12 N4 10 1 10 0 114.634 2.639 0.015 0.030 0.300 N4 C8 #12 N3 10 1 10 0 114.634 2.639 -0.001 -0.003 0.300 N3 C8 #12 H1 10 1 5 0 114.877 7.231 0.015 0.071 0.261 H1 C8 #12 N3 5 1 10 0 114.877 7.231 0.004 0.003 0.043 N4 C8 #12 H1 10 1 5 0 109.132 1.486 -0.001 -0.001 0.261 H1 C8 #12 N4 5 1 10 0 109.132 1.486 0.004 0.001 0.043 C8 N4 #13 N41 1 10 45 0 118.783 9.184 -0.001 -0.009 0.300 N41 N4 #13 C8 45 10 1 0 118.783 9.184 -0.013 -0.089 0.300 C8 N4 #13 C5 1 10 3 0 112.278 -7.322 -0.001 -0.001 -0.021 C5 N4 #13 C8 3 10 1 0 112.278 -7.322 0.016 -0.103 0.340 N41 N4 #13 C5 45 10 3 0 122.750 9.303 -0.013 -0.090 0.300 C5 N4 #13 N41 3 10 45 0 122.750 9.303 0.016 0.115 0.300 N4 N41 #14 O43 10 45 32 0 114.682 2.488 -0.013 -0.024 0.300 O43 N41 #14 N4 32 45 10 0 114.682 2.488 -0.003 -0.005 0.300 N4 N41 #14 O42 10 45 32 0 116.997 4.803 -0.013 -0.046 0.300 O42 N41 #14 N4 32 45 10 0 116.997 4.803 -0.007 -0.027 0.300 O43 N41 #14 O42 32 45 32 0 128.301 0.265 -0.003 -0.001 0.300 O42 N41 #14 O43 32 45 32 0 128.301 0.265 -0.007 -0.001 0.300 N4 C5 #17 O51 10 3 7 0 128.637 1.485 0.016 0.022 0.353 O51 C5 #17 N4 7 3 10 0 128.637 1.485 -0.003 -0.009 0.771 N4 C5 #17 N6 10 3 10 0 107.550 -7.373 0.016 -0.320 1.050 N6 C5 #17 N4 10 3 10 0 107.550 -7.373 0.045 -0.878 1.050 O51 C5 #17 N6 7 3 10 0 123.780 -3.372 -0.003 0.021 0.771 N6 C5 #17 O51 10 3 7 0 123.780 -3.372 0.045 -0.135 0.353 C7 N6 #19 C5 1 10 3 0 108.856 -10.744 0.015 0.008 -0.021 C5 N6 #19 C7 3 10 1 0 108.856 -10.744 0.045 -0.414 0.340 C7 N6 #19 C61 1 10 3 0 117.989 -1.611 0.015 0.001 -0.021 C61 N6 #19 C7 3 10 1 0 117.989 -1.611 0.011 -0.015 0.340 C5 N6 #19 C61 3 10 3 0 119.193 -1.081 0.045 0.027 -0.219 C61 N6 #19 C5 3 10 3 0 119.193 -1.081 0.011 0.007 -0.219 N6 C61 #20 C62 10 3 1 0 116.745 4.010 0.011 0.082 0.732 C62 C61 #20 N6 1 3 10 0 116.745 4.010 0.015 0.033 0.223 N6 C61 #20 O63 10 3 7 0 121.491 -5.661 0.011 -0.056 0.353 O63 C61 #20 N6 7 3 10 0 121.491 -5.661 0.008 -0.092 0.771 C62 C61 #20 O63 1 3 7 0 121.685 -2.725 0.015 -0.015 0.154 O63 C61 #20 C62 7 3 1 0 121.685 -2.725 0.008 -0.049 0.856 C61 C62 #21 H3 3 1 5 0 109.714 1.329 0.015 0.008 0.157 H3 C62 #21 C61 5 1 3 0 109.714 1.329 0.000 0.000 0.115 C61 C62 #21 H4 3 1 5 0 108.922 0.537 0.015 0.003 0.157 H4 C62 #21 C61 5 1 3 0 108.922 0.537 0.001 0.000 0.115 C61 C62 #21 H5 3 1 5 0 111.018 2.633 0.015 0.015 0.157 H5 C62 #21 C61 5 1 3 0 111.018 2.633 0.000 0.000 0.115 H3 C62 #21 H4 5 1 5 0 109.344 0.508 0.000 0.000 0.115 H4 C62 #21 H3 5 1 5 0 109.344 0.508 0.001 0.000 0.115 H3 C62 #21 H5 5 1 5 0 110.091 1.255 0.000 0.000 0.115 H5 C62 #21 H3 5 1 5 0 110.091 1.255 0.000 0.000 0.115 H4 C62 #21 H5 5 1 5 0 107.707 -1.129 0.001 0.000 0.115 H5 C62 #21 H4 5 1 5 0 107.707 -1.129 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -4.3348 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C7 N1 N11 C2 #6 1 10 45 3 -24.719 -0.268 -0.020 C7 N1 C2 N11 #3 1 10 3 45 23.331 -0.239 -0.020 N11 N1 C2 C7 #1 45 10 3 1 -25.832 -0.293 -0.020 N1 N11 O12 O13 #5 10 45 32 32 1.318 0.006 0.150 N1 N11 O13 O12 #4 10 45 32 32 -1.344 0.006 0.150 O12 N11 O13 N1 #2 32 45 32 10 1.526 0.008 0.150 N1 C2 O21 N3 #8 10 3 7 10 1.969 0.010 0.113 N1 C2 N3 O21 #7 10 3 10 7 -1.613 0.006 0.113 O21 C2 N3 N1 #2 7 3 10 10 1.850 0.008 0.113 C2 N3 C31 C8 #12 3 10 3 1 -38.056 -0.635 -0.020 C2 N3 C8 C31 #9 3 10 1 3 34.659 -0.527 -0.020 C31 N3 C8 C2 #6 3 10 1 3 -37.546 -0.618 -0.020 N3 C31 C33 O32 #11 10 3 1 7 -2.714 0.021 0.129 N3 C31 O32 C33 #10 10 3 7 1 2.842 0.023 0.129 C33 C31 O32 N3 #8 1 3 7 10 -2.848 0.023 0.129 C8 N4 N41 C5 #17 1 10 45 3 -24.716 -0.268 -0.020 C8 N4 C5 N41 #14 1 10 3 45 23.330 -0.239 -0.020 N41 N4 C5 C8 #12 45 10 3 1 -25.832 -0.293 -0.020 N4 N41 O43 O42 #16 10 45 32 32 1.324 0.006 0.150 N4 N41 O42 O43 #15 10 45 32 32 -1.350 0.006 0.150 O43 N41 O42 N4 #13 32 45 32 10 1.533 0.008 0.150 N4 C5 O51 N6 #19 10 3 7 10 1.961 0.010 0.113 N4 C5 N6 O51 #18 10 3 10 7 -1.607 0.006 0.113 O51 C5 N6 N4 #13 7 3 10 10 1.843 0.008 0.113 C7 N6 C5 C61 #20 1 10 3 3 -34.645 -0.526 -0.020 C7 N6 C61 C5 #17 1 10 3 3 37.535 -0.618 -0.020 C5 N6 C61 C7 #1 3 10 3 1 -38.044 -0.635 -0.020 N6 C61 C62 O63 #22 10 3 1 7 -2.719 0.021 0.129 N6 C61 O63 C62 #21 10 3 7 1 2.847 0.023 0.129 C62 C61 O63 N6 #19 1 3 7 10 -2.853 0.023 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.9353 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C7 N1 #2 N11 #3 O12 1 10 45 32 0 -13.253 0.315 0.000 6.000 0.000 C7 N1 #2 N11 #3 O13 1 10 45 32 0 168.227 0.250 0.000 6.000 0.000 C7 N1 #2 C2 #6 O21 1 10 3 7 0 -170.417 0.163 -0.319 6.294 -0.147 C7 N1 #2 C2 #6 N3 1 10 3 10 5 11.648 0.245 0.000 6.000 0.000 C7 C8 #12 N3 #8 C2 1 1 10 3 5 -15.386 0.000 0.000 0.000 0.000 C7 C8 #12 N3 #8 C31 1 1 10 3 0 124.525 1.183 -1.027 0.694 0.948 C7 C8 #12 N4 #13 N41 1 1 10 45 0 -173.425 0.009 0.000 0.000 0.300 C7 C8 #12 N4 #13 C5 1 1 10 3 5 -20.288 0.000 0.000 0.000 0.000 C7 N6 #19 C5 #17 N4 1 10 3 10 5 3.255 0.019 0.000 6.000 0.000 C7 N6 #19 C5 #17 O51 1 10 3 7 0 -174.812 0.048 -0.319 6.294 -0.147 C7 N6 #19 C61 #20 C62 1 10 3 1 0 168.827 0.280 0.647 6.159 0.507 C7 N6 #19 C61 #20 O63 1 10 3 7 0 -14.362 -0.054 -0.319 6.294 -0.147 N1 C7 #1 C8 #12 N3 10 1 1 10 5 20.885 1.186 0.200 -0.800 1.500 N1 C7 #1 C8 #12 N4 10 1 1 10 0 -98.811 0.217 0.000 0.000 0.300 N1 C7 #1 C8 #12 H1 10 1 1 5 0 145.424 0.264 0.000 0.000 0.427 N1 C7 #1 N6 #19 C5 10 1 10 3 0 95.172 0.634 0.000 0.000 1.000 N1 C7 #1 N6 #19 C61 10 1 10 3 0 -124.904 0.984 0.000 0.000 1.000 N1 C2 #6 N3 #8 C31 10 3 10 3 0 -136.111 2.884 0.000 6.000 0.000 N1 C2 #6 N3 #8 C8 10 3 10 1 5 3.242 0.019 0.000 6.000 0.000 N11 N1 #2 C7 #1 C8 45 10 1 1 0 -173.421 0.009 0.000 0.000 0.300 N11 N1 #2 C7 #1 N6 45 10 1 10 0 73.926 0.038 0.000 0.000 0.300 N11 N1 #2 C7 #1 H2 45 10 1 5 0 -56.530 0.002 0.000 0.000 0.300 N11 N1 #2 C2 #6 O21 45 10 3 7 0 -18.508 0.605 0.000 6.000 0.000 N11 N1 #2 C2 #6 N3 45 10 3 10 0 163.556 0.481 0.000 6.000 0.000 O12 N11 #3 N1 #2 C2 32 45 10 3 0 -163.439 0.487 0.000 6.000 0.000 O13 N11 #3 N1 #2 C2 32 45 10 3 0 18.040 0.575 0.000 6.000 0.000 C2 N1 #2 C7 #1 C8 3 10 1 1 5 -20.286 0.000 0.000 0.000 0.000 C2 N1 #2 C7 #1 N6 3 10 1 10 0 -132.939 0.890 0.000 0.000 1.000 C2 N1 #2 C7 #1 H2 3 10 1 5 0 96.605 0.430 -2.099 1.363 0.021 C2 N3 #8 C31 #9 C33 3 10 3 1 0 -55.440 4.069 0.000 6.000 0.000 C2 N3 #8 C31 #9 O32 3 10 3 7 0 121.378 -0.385 0.776 -0.585 -0.145 C2 N3 #8 C8 #12 N4 3 10 1 10 0 95.176 0.634 0.000 0.000 1.000 C2 N3 #8 C8 #12 H1 3 10 1 5 0 -137.230 0.366 -2.099 1.363 0.021 O21 C2 #6 N3 #8 C31 7 3 10 3 0 45.829 0.338 0.776 -0.585 -0.145 O21 C2 #6 N3 #8 C8 7 3 10 1 0 -174.818 0.048 -0.319 6.294 -0.147 N3 C31 #9 C33 #10 H6 10 3 1 5 0 93.461 0.548 -0.412 0.693 0.087 N3 C31 #9 C33 #10 H7 10 3 1 5 0 -146.874 0.224 -0.412 0.693 0.087 N3 C31 #9 C33 #10 H8 10 3 1 5 0 -28.447 -0.183 -0.412 0.693 0.087 N3 C8 #12 C7 #1 N6 10 1 1 10 0 140.591 0.221 0.000 0.000 0.300 N3 C8 #12 C7 #1 H2 10 1 1 5 0 -94.883 0.267 0.000 0.000 0.427 N3 C8 #12 N4 #13 N41 10 1 10 45 0 73.931 0.038 0.000 0.000 0.300 N3 C8 #12 N4 #13 C5 10 1 10 3 0 -132.932 0.890 0.000 0.000 1.000 C31 N3 #8 C8 #12 N4 3 10 1 10 0 -124.912 0.984 0.000 0.000 1.000 C31 N3 #8 C8 #12 H1 3 10 1 5 0 2.682 -2.074 -2.099 1.363 0.021 C33 C31 #9 N3 #8 C8 1 3 10 1 0 168.830 0.279 0.647 6.159 0.507 O32 C31 #9 N3 #8 C8 7 3 10 1 0 -14.353 -0.054 -0.319 6.294 -0.147 O32 C31 #9 C33 #10 H6 7 3 1 5 0 -83.350 -0.919 0.659 -1.407 0.308 O32 C31 #9 C33 #10 H7 7 3 1 5 0 36.316 0.206 0.659 -1.407 0.308 O32 C31 #9 C33 #10 H8 7 3 1 5 0 154.742 -0.109 0.659 -1.407 0.308 C8 C7 #1 N6 #19 C5 1 1 10 3 5 -15.402 0.000 0.000 0.000 0.000 C8 C7 #1 N6 #19 C61 1 1 10 3 0 124.523 1.183 -1.027 0.694 0.948 C8 N4 #13 N41 #14 O43 1 10 45 32 0 -13.256 0.315 0.000 6.000 0.000 C8 N4 #13 N41 #14 O42 1 10 45 32 0 168.230 0.250 0.000 6.000 0.000 C8 N4 #13 C5 #17 O51 1 10 3 7 0 -170.416 0.163 -0.319 6.294 -0.147 C8 N4 #13 C5 #17 N6 1 10 3 10 5 11.641 0.244 0.000 6.000 0.000 N4 C8 #12 C7 #1 N6 10 1 1 10 5 20.895 1.186 0.200 -0.800 1.500 N4 C8 #12 C7 #1 H2 10 1 1 5 0 145.421 0.264 0.000 0.000 0.427 N4 C5 #17 N6 #19 C61 10 3 10 3 0 -136.112 2.884 0.000 6.000 0.000 N41 N4 #13 C8 #12 H1 45 10 1 5 0 -56.529 0.002 0.000 0.000 0.300 N41 N4 #13 C5 #17 O51 45 10 3 7 0 -18.507 0.605 0.000 6.000 0.000 N41 N4 #13 C5 #17 N6 45 10 3 10 0 163.550 0.481 0.000 6.000 0.000 O43 N41 #14 N4 #13 C5 32 45 10 3 0 -163.444 0.487 0.000 6.000 0.000 O42 N41 #14 N4 #13 C5 32 45 10 3 0 18.042 0.576 0.000 6.000 0.000 C5 N4 #13 C8 #12 H1 3 10 1 5 0 96.608 0.430 -2.099 1.363 0.021 C5 N6 #19 C7 #1 H2 3 10 1 5 0 -137.232 0.366 -2.099 1.363 0.021 C5 N6 #19 C61 #20 C62 3 10 3 1 0 -55.432 4.068 0.000 6.000 0.000 C5 N6 #19 C61 #20 O63 3 10 3 7 0 121.380 -0.385 0.776 -0.585 -0.145 O51 C5 #17 N6 #19 C61 7 3 10 3 0 45.821 0.338 0.776 -0.585 -0.145 N6 C7 #1 C8 #12 H1 10 1 1 5 0 -94.870 0.267 0.000 0.000 0.427 N6 C61 #20 C62 #21 H3 10 3 1 5 0 93.460 0.548 -0.412 0.693 0.087 N6 C61 #20 C62 #21 H4 10 3 1 5 0 -146.883 0.224 -0.412 0.693 0.087 N6 C61 #20 C62 #21 H5 10 3 1 5 0 -28.449 -0.183 -0.412 0.693 0.087 C61 N6 #19 C7 #1 H2 3 10 1 5 0 2.692 -2.074 -2.099 1.363 0.021 O63 C61 #20 C62 #21 H3 7 3 1 5 0 -83.344 -0.919 0.659 -1.407 0.308 O63 C61 #20 C62 #21 H4 7 3 1 5 0 36.312 0.206 0.659 -1.407 0.308 O63 C61 #20 C62 #21 H5 7 3 1 5 0 154.747 -0.108 0.659 -1.407 0.308 H1 C8 #12 C7 #1 H2 5 1 1 5 0 29.656 0.086 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 29.0574 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -339.324 30.711 74.564 -43.853 -380.643 10.608 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O12 #4 C7 #1 2.612 2.922 4.460 -1.538 -29.202 3.795 0.069 O13 #5 C7 #1 3.523 -0.049 0.176 -0.224 -21.754 3.795 0.069 C2 #6 O12 #4 3.484 -0.032 0.218 -0.250 -25.285 3.823 0.068 C2 #6 O13 #5 2.719 2.023 3.256 -1.234 -32.269 3.823 0.068 O21 #7 C7 #1 3.521 -0.054 0.146 -0.200 -23.860 3.747 0.067 O21 #7 N11 #3 2.926 0.743 1.480 -0.737 -48.852 3.805 0.067 O21 #7 O12 #4 4.126 -0.046 0.011 -0.057 23.571 3.559 0.076 O21 #7 O13 #5 2.662 1.222 2.215 -0.993 36.289 3.559 0.076 N3 #8 N11 #3 3.574 -0.021 0.259 -0.281 -29.562 3.962 0.072 N3 #8 O13 #5 4.083 -0.060 0.025 -0.085 17.552 3.767 0.072 C31 #9 C7 #1 3.460 0.033 0.360 -0.327 24.230 3.961 0.068 C31 #9 N1 #2 3.430 0.041 0.384 -0.343 -14.012 3.938 0.070 C31 #9 N11 #3 4.614 -0.044 0.011 -0.055 41.486 4.006 0.070 C31 #9 O21 #7 2.902 0.732 1.456 -0.723 -27.365 3.776 0.066 C33 #10 N1 #2 4.306 -0.054 0.020 -0.075 -1.600 3.914 0.070 C33 #10 C2 #6 3.000 0.927 1.747 -0.820 3.437 3.961 0.068 C33 #10 O21 #7 2.861 0.812 1.576 -0.764 -3.966 3.747 0.067 O32 #11 C7 #1 3.765 -0.066 0.062 -0.129 -29.777 3.747 0.067 O32 #11 N1 #2 4.107 -0.054 0.019 -0.073 15.667 3.717 0.070 O32 #11 C2 #6 3.366 -0.004 0.274 -0.278 -28.673 3.776 0.066 O32 #11 O21 #7 3.988 -0.050 0.014 -0.064 26.721 3.493 0.076 C8 #12 N11 #3 3.634 -0.034 0.221 -0.254 41.551 3.984 0.070 C8 #12 O12 #4 4.085 -0.059 0.027 -0.085 -25.064 3.795 0.069 C8 #12 O21 #7 3.498 -0.050 0.158 -0.208 -24.012 3.747 0.067 C8 #12 C33 #10 3.786 -0.064 0.112 -0.175 2.377 3.938 0.068 C8 #12 O32 #11 2.729 1.497 2.532 -1.034 -30.661 3.747 0.067 N4 #13 N1 #2 3.002 0.757 1.530 -0.774 9.661 3.890 0.072 N4 #13 N11 #3 4.271 -0.061 0.027 -0.088 -27.081 3.962 0.072 N4 #13 C2 #6 3.176 0.360 0.923 -0.563 -18.331 3.938 0.070 N4 #13 O21 #7 4.258 -0.045 0.012 -0.057 15.117 3.717 0.070 N4 #13 C31 #9 3.504 -0.001 0.298 -0.298 -13.722 3.938 0.070 N4 #13 O32 #11 3.903 -0.064 0.037 -0.101 16.475 3.717 0.070 N41 #14 C7 #1 3.634 -0.034 0.221 -0.254 41.551 3.984 0.070 N41 #14 N1 #2 4.271 -0.061 0.027 -0.088 -27.080 3.962 0.072 N41 #14 C2 #6 4.139 -0.067 0.046 -0.113 56.014 4.006 0.070 N41 #14 N3 #8 3.109 0.585 1.276 -0.691 -33.912 3.962 0.072 N41 #14 C31 #9 3.836 -0.064 0.121 -0.186 49.790 4.006 0.070 N41 #14 O32 #11 4.155 -0.054 0.021 -0.075 -46.090 3.805 0.067 O43 #15 C7 #1 4.085 -0.059 0.027 -0.085 -25.064 3.795 0.069 O43 #15 C2 #6 4.163 -0.055 0.023 -0.078 -28.279 3.823 0.068 O43 #15 N3 #8 2.893 0.813 1.612 -0.799 24.653 3.767 0.072 O43 #15 C31 #9 3.178 0.190 0.644 -0.454 -30.436 3.823 0.068 O43 #15 C33 #10 4.087 -0.058 0.026 -0.085 -2.546 3.795 0.069 O43 #15 O32 #11 3.413 -0.070 0.129 -0.199 28.426 3.559 0.076 O43 #15 C8 #12 2.612 2.922 4.460 -1.538 -29.202 3.795 0.069 O42 #16 N3 #8 4.268 -0.049 0.014 -0.064 16.800 3.767 0.072 O42 #16 C8 #12 3.523 -0.049 0.176 -0.224 -21.754 3.795 0.069 C5 #17 N1 #2 3.176 0.360 0.923 -0.563 -18.331 3.938 0.070 C5 #17 N11 #3 4.139 -0.067 0.046 -0.113 56.015 4.006 0.070 C5 #17 O12 #4 4.163 -0.055 0.023 -0.078 -28.279 3.823 0.068 C5 #17 C2 #6 3.860 -0.065 0.101 -0.167 40.431 3.984 0.068 C5 #17 N3 #8 3.502 0.000 0.300 -0.299 -20.325 3.938 0.070 C5 #17 O43 #15 3.484 -0.032 0.218 -0.250 -25.285 3.823 0.068 C5 #17 O42 #16 2.719 2.023 3.257 -1.234 -32.270 3.823 0.068 O51 #18 C7 #1 3.498 -0.050 0.158 -0.208 -24.012 3.747 0.067 O51 #18 N1 #2 4.258 -0.045 0.012 -0.057 15.117 3.717 0.070 O51 #18 C8 #12 3.521 -0.054 0.146 -0.200 -23.859 3.747 0.067 O51 #18 N41 #14 2.926 0.743 1.479 -0.737 -48.851 3.805 0.067 O51 #18 O43 #15 4.126 -0.046 0.011 -0.057 23.571 3.559 0.076 O51 #18 O42 #16 2.662 1.223 2.216 -0.993 36.290 3.559 0.076 N6 #19 N11 #3 3.109 0.585 1.276 -0.691 -33.912 3.962 0.072 N6 #19 O12 #4 2.893 0.813 1.612 -0.799 24.653 3.767 0.072 N6 #19 O13 #5 4.268 -0.049 0.014 -0.064 16.800 3.767 0.072 N6 #19 C2 #6 3.502 0.000 0.300 -0.299 -20.325 3.938 0.070 N6 #19 N3 #8 3.493 -0.015 0.276 -0.291 12.405 3.890 0.072 N6 #19 N41 #14 3.574 -0.021 0.259 -0.281 -29.561 3.962 0.072 N6 #19 O42 #16 4.083 -0.060 0.025 -0.085 17.552 3.767 0.072 C61 #20 N1 #2 3.504 -0.001 0.298 -0.298 -13.722 3.938 0.070 C61 #20 N11 #3 3.836 -0.064 0.121 -0.186 49.790 4.006 0.070 C61 #20 O12 #4 3.178 0.190 0.644 -0.454 -30.437 3.823 0.068 C61 #20 C8 #12 3.460 0.033 0.360 -0.327 24.230 3.961 0.068 C61 #20 N4 #13 3.430 0.041 0.383 -0.343 -14.012 3.938 0.070 C61 #20 N41 #14 4.614 -0.044 0.011 -0.055 41.485 4.006 0.070 C61 #20 O51 #18 2.902 0.732 1.455 -0.723 -27.363 3.776 0.066 C62 #21 C7 #1 3.786 -0.064 0.112 -0.175 2.377 3.938 0.068 C62 #21 O12 #4 4.087 -0.058 0.026 -0.085 -2.546 3.795 0.069 C62 #21 N4 #13 4.306 -0.054 0.020 -0.075 -1.600 3.914 0.070 C62 #21 C5 #17 3.000 0.926 1.746 -0.820 3.437 3.961 0.068 C62 #21 O51 #18 2.861 0.811 1.575 -0.764 -3.966 3.747 0.067 O63 #22 C7 #1 2.729 1.496 2.530 -1.034 -30.659 3.747 0.067 O63 #22 N1 #2 3.903 -0.064 0.037 -0.101 16.475 3.717 0.070 O63 #22 N11 #3 4.155 -0.054 0.021 -0.075 -46.089 3.805 0.067 O63 #22 O12 #4 3.413 -0.070 0.129 -0.199 28.425 3.559 0.076 O63 #22 C8 #12 3.765 -0.066 0.062 -0.129 -29.776 3.747 0.067 O63 #22 N4 #13 4.107 -0.054 0.019 -0.073 15.667 3.717 0.070 O63 #22 C5 #17 3.366 -0.004 0.274 -0.277 -28.672 3.776 0.066 O63 #22 O51 #18 3.988 -0.050 0.014 -0.064 26.721 3.493 0.076 H1 #23 N1 #2 3.209 -0.008 0.110 -0.118 0.000 3.563 0.030 H1 #23 C2 #6 3.217 0.003 0.124 -0.121 0.000 3.633 0.027 H1 #23 C31 #9 2.570 0.865 1.378 -0.513 0.000 3.633 0.027 H1 #23 O32 #11 2.348 0.998 1.625 -0.628 0.000 3.280 0.036 H1 #23 N41 #14 2.689 0.574 0.986 -0.412 0.000 3.667 0.028 H1 #23 O43 #15 2.640 0.286 0.621 -0.335 0.000 3.368 0.034 H1 #23 C5 #17 2.899 0.171 0.408 -0.238 0.000 3.633 0.027 H1 #23 N6 #19 2.925 0.109 0.323 -0.214 0.000 3.563 0.030 H1 #23 C61 #20 3.685 -0.027 0.023 -0.050 0.000 3.633 0.027 H2 #24 N11 #3 2.689 0.574 0.986 -0.412 0.000 3.667 0.028 H2 #24 O12 #4 2.640 0.286 0.621 -0.335 0.000 3.368 0.034 H2 #24 C2 #6 2.899 0.171 0.408 -0.238 0.000 3.633 0.027 H2 #24 N3 #8 2.925 0.109 0.323 -0.214 0.000 3.563 0.030 H2 #24 C31 #9 3.684 -0.027 0.023 -0.050 0.000 3.633 0.027 H2 #24 N4 #13 3.209 -0.008 0.110 -0.118 0.000 3.563 0.030 H2 #24 C5 #17 3.218 0.003 0.124 -0.121 0.000 3.633 0.027 H2 #24 C61 #20 2.570 0.864 1.378 -0.513 0.000 3.633 0.027 H2 #24 O63 #22 2.348 0.997 1.625 -0.627 0.000 3.280 0.036 H2 #24 H1 #23 2.371 0.133 0.320 -0.186 0.000 2.970 0.022 H3 #25 C5 #17 3.116 0.032 0.181 -0.149 0.000 3.633 0.027 H3 #25 O51 #18 2.712 0.114 0.363 -0.249 0.000 3.280 0.036 H3 #25 N6 #19 2.994 0.064 0.249 -0.184 0.000 3.563 0.030 H3 #25 O63 #22 2.874 0.014 0.185 -0.171 0.000 3.280 0.036 H4 #26 N6 #19 3.300 -0.020 0.078 -0.098 0.000 3.563 0.030 H4 #26 O63 #22 2.590 0.267 0.602 -0.335 0.000 3.280 0.036 H5 #27 C5 #17 2.953 0.122 0.333 -0.211 0.000 3.633 0.027 H5 #27 O51 #18 2.629 0.208 0.512 -0.304 0.000 3.280 0.036 H5 #27 N6 #19 2.588 0.691 1.161 -0.470 0.000 3.563 0.030 H5 #27 O63 #22 3.248 -0.036 0.041 -0.077 0.000 3.280 0.036 H6 #28 C2 #6 3.116 0.032 0.181 -0.149 0.000 3.633 0.027 H6 #28 O21 #7 2.712 0.114 0.363 -0.249 0.000 3.280 0.036 H6 #28 N3 #8 2.994 0.064 0.249 -0.184 0.000 3.563 0.030 H6 #28 O32 #11 2.875 0.014 0.185 -0.171 0.000 3.280 0.036 H7 #29 N3 #8 3.300 -0.020 0.078 -0.098 0.000 3.563 0.030 H7 #29 O32 #11 2.590 0.267 0.602 -0.335 0.000 3.280 0.036 H8 #30 C2 #6 2.953 0.122 0.333 -0.211 0.000 3.633 0.027 H8 #30 O21 #7 2.629 0.208 0.512 -0.304 0.000 3.280 0.036 H8 #30 N3 #8 2.588 0.691 1.161 -0.470 0.000 3.563 0.030 H8 #30 O32 #11 3.248 -0.036 0.041 -0.077 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-IMINO-4-METHYL-3-METHYLAMINO-4,5-DIHYDRO-1,2,4-THIADIAZOL 981051410 New Structure Name/Conformational Index: DEFPUZ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 N5A N2 #3 NIM+ N3 #4 NC=N N4 #5 NCN+ C1 #6 C5B C2 #7 CIM+ C3 #8 CR C4 #9 CR H3 #10 HNCN H410 #11 HNN+ H420 #12 HNN+ H31 #13 HC H32 #14 HC H33 #15 HC H41 #16 HC H42 #17 HC H43 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 65 N2 #3 81 N3 #4 40 N4 #5 55 C1 #6 64 C2 #7 80 C3 #8 1 C4 #9 1 H3 #10 28 H410 #11 36 H420 #12 36 H31 #13 5 H32 #14 5 H33 #15 5 H41 #16 5 H42 #17 5 H43 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N2 #3 0.500 N3 #4 0.000 N4 #5 0.500 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 H3 #10 0.000 H410 #11 0.000 H420 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.128 N1 #2 -0.510 N2 #3 -0.747 N3 #4 -0.852 N4 #5 -0.732 C1 #6 0.705 C2 #7 0.825 C3 #8 0.514 C4 #9 0.369 H3 #10 0.400 H410 #11 0.450 H420 #12 0.450 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -103.20610 Bond Stretching 0.37620 Angle Bending 3.97460 Out-of-Plane Bending -0.21991 Stretch-Bend -0.30320 Bond Torsion Rotatable Bonds 1.67074 Ring Bonds 0.10915 Total Torsion 1.77989 Nonbonded vdW Repulsion 19.35548 vdW Attraction -11.64124 Net vdW 7.71424 Electrostatic -116.52792 RMS gradient = 2.86E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #2 44 65 0 1.658 1.684 -0.026 0.172 3.374 S1 #1 C2 #7 44 80 0 1.724 1.719 0.005 0.007 3.910 N1 #2 C1 #6 65 64 0 1.333 1.335 -0.002 0.002 8.258 N2 #3 C1 #6 81 64 0 1.394 1.381 0.013 0.072 5.824 N2 #3 C2 #7 81 80 0 1.335 1.335 0.000 0.000 8.237 N2 #3 C3 #8 81 1 0 1.449 1.441 0.008 0.022 4.512 N3 #4 C1 #6 40 64 0 1.349 1.351 -0.002 0.003 6.644 N3 #4 C4 #9 40 1 0 1.455 1.446 0.009 0.027 4.922 N3 #4 H3 #10 40 28 0 1.012 1.018 -0.006 0.018 6.576 N4 #5 C2 #7 55 80 0 1.319 1.324 -0.005 0.015 7.500 N4 #5 H410 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744 N4 #5 H420 #12 55 36 0 1.006 1.014 -0.008 0.032 6.744 C3 #8 H31 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #8 H32 #14 1 5 0 1.092 1.093 -0.001 0.000 4.766 C3 #8 H33 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #9 H41 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #9 H42 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #9 H43 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.3762 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 C2 65 44 80 0 93.718 93.534 0.184 0.001 1.629 S1 N1 #2 C1 44 65 64 0 109.110 103.829 5.281 0.842 1.430 C1 N2 #3 C2 64 81 80 0 111.335 113.176 -1.841 0.086 1.143 C1 N2 #3 C3 64 81 1 0 120.849 119.970 0.879 0.016 0.978 C2 N2 #3 C3 80 81 1 0 127.762 126.324 1.438 0.040 0.895 C1 N3 #4 C4 64 40 1 0 119.806 115.483 4.323 0.423 1.064 C1 N3 #4 H3 64 40 28 0 120.789 117.057 3.732 0.196 0.659 C4 N3 #4 H3 1 40 28 0 112.237 112.374 -0.137 0.000 0.689 C2 N4 #5 H410 80 55 36 0 116.960 115.880 1.080 0.017 0.684 C2 N4 #5 H420 80 55 36 0 121.097 115.880 5.217 0.393 0.684 H410 N4 #5 H420 36 55 36 0 121.937 117.729 4.208 0.134 0.355 N1 C1 #6 N2 65 64 81 0 116.152 116.240 -0.088 0.000 1.168 N1 C1 #6 N3 65 64 40 0 123.494 129.125 -5.631 0.692 0.958 N2 C1 #6 N3 81 64 40 0 120.348 123.154 -2.806 0.182 1.035 S1 C2 #7 N2 44 80 81 0 109.661 112.411 -2.750 0.200 1.184 S1 C2 #7 N4 44 80 55 0 123.586 127.755 -4.169 0.360 0.918 N2 C2 #7 N4 81 80 55 0 126.753 127.612 -0.859 0.016 0.991 N2 C3 #8 H31 81 1 5 0 110.149 107.870 2.279 0.081 0.721 N2 C3 #8 H32 81 1 5 0 110.720 107.870 2.850 0.126 0.721 N2 C3 #8 H33 81 1 5 0 109.410 107.870 1.540 0.037 0.721 H31 C3 #8 H32 5 1 5 0 107.766 108.836 -1.070 0.013 0.516 H31 C3 #8 H33 5 1 5 0 110.222 108.836 1.386 0.022 0.516 H32 C3 #8 H33 5 1 5 0 108.547 108.836 -0.289 0.001 0.516 N3 C4 #9 H41 40 1 5 0 111.491 109.870 1.621 0.041 0.719 N3 C4 #9 H42 40 1 5 0 109.308 109.870 -0.562 0.005 0.719 N3 C4 #9 H43 40 1 5 0 110.928 109.870 1.058 0.018 0.719 H41 C4 #9 H42 5 1 5 0 107.540 108.836 -1.296 0.019 0.516 H41 C4 #9 H43 5 1 5 0 109.472 108.836 0.636 0.005 0.516 H42 C4 #9 H43 5 1 5 0 107.979 108.836 -0.857 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 3.9746 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 C2 65 44 80 0 93.718 0.184 -0.026 -0.004 0.300 C2 S1 #1 N1 80 44 65 0 93.718 0.184 0.005 0.001 0.300 S1 N1 #2 C1 44 65 64 0 109.110 5.281 -0.026 -0.281 0.816 C1 N1 #2 S1 64 65 44 0 109.110 5.281 -0.002 -0.015 0.543 C1 N2 #3 C2 64 81 80 0 111.335 -1.841 0.013 -0.018 0.300 C2 N2 #3 C1 80 81 64 0 111.335 -1.841 0.000 0.000 0.300 C1 N2 #3 C3 64 81 1 0 120.849 0.879 0.013 0.009 0.300 C3 N2 #3 C1 1 81 64 0 120.849 0.879 0.008 0.005 0.300 C2 N2 #3 C3 80 81 1 0 127.762 1.438 0.000 0.000 0.300 C3 N2 #3 C2 1 81 80 0 127.762 1.438 0.008 0.009 0.300 C1 N3 #4 C4 64 40 1 0 119.806 4.323 -0.002 -0.008 0.300 C4 N3 #4 C1 1 40 64 0 119.806 4.323 0.009 0.029 0.300 C1 N3 #4 H3 64 40 28 0 120.789 3.732 -0.002 -0.006 0.300 H3 N3 #4 C1 28 40 64 0 120.789 3.732 -0.006 -0.006 0.100 C4 N3 #4 H3 1 40 28 0 112.237 -0.137 0.009 -0.001 0.238 H3 N3 #4 C4 28 40 1 0 112.237 -0.137 -0.006 0.000 0.091 C2 N4 #5 H410 80 55 36 0 116.960 1.080 -0.005 -0.004 0.300 H410 N4 #5 C2 36 55 80 0 116.960 1.080 -0.002 -0.001 0.100 C2 N4 #5 H420 80 55 36 0 121.097 5.217 -0.005 -0.021 0.300 H420 N4 #5 C2 36 55 80 0 121.097 5.217 -0.008 -0.011 0.100 H410 N4 #5 H420 36 55 36 0 121.937 4.208 -0.002 -0.002 0.106 H420 N4 #5 H410 36 55 36 0 121.937 4.208 -0.008 -0.009 0.106 N1 C1 #6 N2 65 64 81 0 116.152 -0.088 -0.002 0.000 0.300 N2 C1 #6 N1 81 64 65 0 116.152 -0.088 0.013 -0.001 0.300 N1 C1 #6 N3 65 64 40 0 123.494 -5.631 -0.002 0.009 0.300 N3 C1 #6 N1 40 64 65 0 123.494 -5.631 -0.002 0.010 0.300 N2 C1 #6 N3 81 64 40 0 120.348 -2.806 0.013 -0.028 0.300 N3 C1 #6 N2 40 64 81 0 120.348 -2.806 -0.002 0.005 0.300 S1 C2 #7 N2 44 80 81 0 109.661 -2.750 0.005 -0.017 0.500 N2 C2 #7 S1 81 80 44 0 109.661 -2.750 0.000 0.000 0.300 S1 C2 #7 N4 44 80 55 0 123.586 -4.169 0.005 -0.025 0.500 N4 C2 #7 S1 55 80 44 0 123.586 -4.169 -0.005 0.017 0.300 N2 C2 #7 N4 81 80 55 0 126.753 -0.859 0.000 0.000 0.300 N4 C2 #7 N2 55 80 81 0 126.753 -0.859 -0.005 0.003 0.300 N2 C3 #8 H31 81 1 5 0 110.149 2.279 0.008 0.014 0.300 H31 C3 #8 N2 5 1 81 0 110.149 2.279 0.001 0.001 0.100 N2 C3 #8 H32 81 1 5 0 110.720 2.850 0.008 0.018 0.300 H32 C3 #8 N2 5 1 81 0 110.720 2.850 -0.001 -0.001 0.100 N2 C3 #8 H33 81 1 5 0 109.410 1.540 0.008 0.010 0.300 H33 C3 #8 N2 5 1 81 0 109.410 1.540 0.001 0.000 0.100 H31 C3 #8 H32 5 1 5 0 107.766 -1.070 0.001 0.000 0.115 H32 C3 #8 H31 5 1 5 0 107.766 -1.070 -0.001 0.000 0.115 H31 C3 #8 H33 5 1 5 0 110.222 1.386 0.001 0.000 0.115 H33 C3 #8 H31 5 1 5 0 110.222 1.386 0.001 0.000 0.115 H32 C3 #8 H33 5 1 5 0 108.547 -0.289 -0.001 0.000 0.115 H33 C3 #8 H32 5 1 5 0 108.547 -0.289 0.001 0.000 0.115 N3 C4 #9 H41 40 1 5 0 111.491 1.621 0.009 0.012 0.335 H41 C4 #9 N3 5 1 40 0 111.491 1.621 0.002 0.000 0.023 N3 C4 #9 H42 40 1 5 0 109.308 -0.562 0.009 -0.004 0.335 H42 C4 #9 N3 5 1 40 0 109.308 -0.562 0.002 0.000 0.023 N3 C4 #9 H43 40 1 5 0 110.928 1.058 0.009 0.008 0.335 H43 C4 #9 N3 5 1 40 0 110.928 1.058 0.002 0.000 0.023 H41 C4 #9 H42 5 1 5 0 107.540 -1.296 0.002 -0.001 0.115 H42 C4 #9 H41 5 1 5 0 107.540 -1.296 0.002 -0.001 0.115 H41 C4 #9 H43 5 1 5 0 109.472 0.636 0.002 0.000 0.115 H43 C4 #9 H41 5 1 5 0 109.472 0.636 0.002 0.000 0.115 H42 C4 #9 H43 5 1 5 0 107.979 -0.857 0.002 0.000 0.115 H43 C4 #9 H42 5 1 5 0 107.979 -0.857 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3032 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N2 C2 C3 #8 64 81 80 1 -2.118 0.002 0.025 C1 N2 C3 C2 #7 64 81 1 80 2.298 0.003 0.025 C2 N2 C3 C1 #6 80 81 1 64 -2.495 0.003 0.025 C1 N3 C4 H3 #10 64 40 1 28 -26.994 -0.080 -0.005 C1 N3 H3 C4 #9 64 40 28 1 27.289 -0.082 -0.005 C4 N3 H3 C1 #6 1 40 28 64 -25.182 -0.070 -0.005 C2 N4 H410 H420 #12 80 55 36 36 0.755 0.000 0.020 C2 N4 H420 H410 #11 80 55 36 36 -0.786 0.000 0.020 H410 N4 H420 C2 #7 36 55 36 80 0.793 0.000 0.020 N1 C1 N2 N3 #4 65 64 81 40 -0.736 0.000 0.040 N1 C1 N3 N2 #3 65 64 40 81 0.792 0.001 0.040 N2 C1 N3 N1 #2 81 64 40 65 -0.765 0.001 0.040 S1 C2 N2 N4 #5 44 80 81 55 0.000 0.000 0.080 S1 C2 N4 N2 #3 44 80 55 81 0.000 0.000 0.080 N2 C2 N4 S1 #1 81 80 55 44 0.000 0.000 0.080 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2199 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #2 C1 #6 N2 44 65 64 81 0 1.218 0.003 0.000 7.000 0.000 S1 N1 #2 C1 #6 N3 44 65 64 40 0 -179.664 0.000 0.000 7.000 0.000 S1 C2 #7 N2 #3 C1 44 80 81 64 0 1.375 0.002 0.000 4.000 0.000 S1 C2 #7 N2 #3 C3 44 80 81 1 0 -175.946 0.020 0.000 4.000 0.000 S1 C2 #7 N4 #5 H410 44 80 55 36 0 0.323 0.000 0.000 4.800 0.000 S1 C2 #7 N4 #5 H420 44 80 55 36 0 -178.796 0.002 0.000 4.800 0.000 N1 S1 #1 C2 #7 N2 65 44 80 81 0 -0.635 0.000 0.000 2.846 0.000 N1 S1 #1 C2 #7 N4 65 44 80 55 0 179.345 0.000 0.000 2.846 0.000 N1 C1 #6 N2 #3 C2 65 64 81 80 0 -1.744 0.006 0.000 6.000 0.000 N1 C1 #6 N2 #3 C3 65 64 81 1 0 175.790 0.032 0.000 6.000 0.000 N1 C1 #6 N3 #4 C4 65 64 40 1 0 5.032 0.028 0.000 3.600 0.000 N1 C1 #6 N3 #4 H3 65 64 40 28 0 153.136 0.735 0.000 3.600 0.000 N2 C1 #6 N3 #4 C4 81 64 40 1 0 -175.886 0.019 0.000 3.600 0.000 N2 C1 #6 N3 #4 H3 81 64 40 28 0 -27.781 0.782 0.000 3.600 0.000 N2 C2 #7 N4 #5 H410 81 80 55 36 0 -179.701 0.000 0.000 4.800 0.000 N2 C2 #7 N4 #5 H420 81 80 55 36 0 1.180 0.002 0.000 4.800 0.000 N3 C1 #6 N2 #3 C2 40 64 81 80 0 179.109 0.001 0.000 6.000 0.000 N3 C1 #6 N2 #3 C3 40 64 81 1 0 -3.358 0.021 0.000 6.000 0.000 N4 C2 #7 N2 #3 C1 55 80 81 64 0 -178.604 0.002 0.000 4.000 0.000 N4 C2 #7 N2 #3 C3 55 80 81 1 0 4.075 0.020 0.000 4.000 0.000 C1 N1 #2 S1 #1 C2 64 65 44 80 0 -0.323 0.000 0.000 7.000 0.000 C1 N2 #3 C3 #8 H31 64 81 1 5 0 -51.250 0.000 0.000 0.000 0.000 C1 N2 #3 C3 #8 H32 64 81 1 5 0 -170.346 0.000 0.000 0.000 0.000 C1 N2 #3 C3 #8 H33 64 81 1 5 0 70.060 0.000 0.000 0.000 0.000 C1 N3 #4 C4 #9 H41 64 40 1 5 0 -56.271 0.002 0.000 0.000 0.250 C1 N3 #4 C4 #9 H42 64 40 1 5 0 -175.030 0.004 0.000 0.000 0.250 C1 N3 #4 C4 #9 H43 64 40 1 5 0 66.013 0.006 0.000 0.000 0.250 C2 N2 #3 C3 #8 H31 80 81 1 5 0 125.843 0.000 0.000 0.000 0.000 C2 N2 #3 C3 #8 H32 80 81 1 5 0 6.747 0.000 0.000 0.000 0.000 C2 N2 #3 C3 #8 H33 80 81 1 5 0 -112.847 0.000 0.000 0.000 0.000 H3 N3 #4 C4 #9 H41 28 40 1 5 0 153.094 0.065 0.000 -0.097 0.203 H3 N3 #4 C4 #9 H42 28 40 1 5 0 34.335 0.048 0.000 -0.097 0.203 H3 N3 #4 C4 #9 H43 28 40 1 5 0 -84.622 -0.023 0.000 -0.097 0.203 TOTAL TORSION STRAIN ENERGY = 1.7799 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -107.143 7.714 19.355 -11.641 -116.528 1.671 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #4 S1 #1 3.756 -0.040 0.468 -0.508 -7.120 4.162 0.130 N4 #5 N1 #2 3.760 -0.071 0.079 -0.150 24.379 3.791 0.071 C1 #6 N4 #5 3.531 0.002 0.280 -0.278 -35.879 3.975 0.064 C2 #7 N3 #4 3.515 -0.023 0.248 -0.271 -49.112 3.890 0.070 C3 #8 S1 #1 3.938 -0.106 0.272 -0.378 4.099 4.180 0.128 C3 #8 N1 #2 3.657 -0.053 0.164 -0.218 -17.594 3.914 0.070 C3 #8 N3 #4 2.821 1.781 2.942 -1.161 -37.996 3.914 0.070 C3 #8 N4 #5 3.014 0.509 1.143 -0.634 -30.585 3.819 0.068 C4 #9 S1 #1 4.450 -0.113 0.057 -0.170 3.478 4.180 0.128 C4 #9 N1 #2 2.813 1.837 3.018 -1.181 -16.357 3.914 0.070 C4 #9 N2 #3 3.712 -0.066 0.098 -0.164 -18.254 3.819 0.068 C4 #9 C3 #8 4.275 -0.056 0.023 -0.079 14.567 3.938 0.068 H3 #10 N2 #3 2.639 0.081 0.307 -0.226 -27.677 3.146 0.036 H3 #10 C3 #8 2.577 0.259 0.572 -0.313 25.985 3.276 0.033 H410 #11 S1 #1 2.783 -0.030 0.031 -0.061 5.052 2.793 0.030 H410 #11 N2 #3 3.244 -0.035 0.024 -0.059 -25.416 3.146 0.036 H420 #12 N2 #3 2.645 0.076 0.299 -0.222 -31.062 3.146 0.036 H420 #12 C3 #8 2.766 0.062 0.261 -0.198 27.271 3.276 0.033 H31 #13 N3 #4 2.711 0.382 0.731 -0.349 0.000 3.563 0.030 H31 #13 C1 #6 2.721 0.660 1.080 -0.420 0.000 3.793 0.025 H31 #13 C2 #7 3.229 -0.011 0.098 -0.109 0.000 3.563 0.029 H31 #13 H3 #10 2.448 0.008 0.108 -0.100 0.000 2.792 0.021 H32 #14 S1 #1 4.317 -0.035 0.013 -0.048 0.000 3.929 0.044 H32 #14 N4 #5 2.657 0.297 0.628 -0.330 0.000 3.409 0.033 H32 #14 C1 #6 3.375 0.000 0.105 -0.105 0.000 3.793 0.025 H32 #14 C2 #7 2.656 0.485 0.870 -0.385 0.000 3.563 0.029 H32 #14 H420 #12 2.088 0.342 0.620 -0.278 0.000 2.792 0.021 H33 #15 N3 #4 2.907 0.123 0.346 -0.223 0.000 3.563 0.030 H33 #15 N4 #5 3.659 -0.028 0.013 -0.041 0.000 3.409 0.033 H33 #15 C1 #6 2.836 0.398 0.721 -0.323 0.000 3.793 0.025 H33 #15 C2 #7 3.153 0.004 0.131 -0.128 0.000 3.563 0.029 H33 #15 H3 #10 2.356 0.040 0.168 -0.127 0.000 2.792 0.021 H41 #16 S1 #1 4.364 -0.033 0.011 -0.045 0.000 3.929 0.044 H41 #16 N1 #2 2.740 0.329 0.655 -0.326 0.000 3.563 0.030 H41 #16 C1 #6 2.732 0.630 1.039 -0.409 0.000 3.793 0.025 H41 #16 H3 #10 2.938 -0.019 0.011 -0.030 0.000 2.792 0.021 H42 #17 C1 #6 3.321 0.010 0.127 -0.117 0.000 3.793 0.025 H42 #17 H3 #10 2.277 0.088 0.247 -0.159 0.000 2.792 0.021 H43 #18 N1 #2 2.921 0.112 0.328 -0.216 0.000 3.563 0.030 H43 #18 C1 #6 2.788 0.494 0.854 -0.360 0.000 3.793 0.025 H43 #18 H3 #10 2.591 -0.015 0.054 -0.069 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-DIMETHYLAMINO-1-PHENYL-1,2,3,5-TETRAZIN-6-ONE (AT 278 DEG 981051410 New Structure Name/Conformational Index: DEFTUD RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O N2 #2 N=N N3 #3 N=N C4 #4 C=N N41 #5 NC=N C42 #6 CR C43 #7 CR N5 #8 N=C C6 #9 CONN O61 #10 O=CN C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB H12 #17 HC H13 #18 HC H14 #19 HC H15 #20 HC H16 #21 HC H421 #22 HC H422 #23 HC H423 #24 HC H431 #25 HC H432 #26 HC H433 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 N2 #2 9 N3 #3 9 C4 #4 3 N41 #5 40 C42 #6 1 C43 #7 1 N5 #8 9 C6 #9 3 O61 #10 7 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37 H12 #17 5 H13 #18 5 H14 #19 5 H15 #20 5 H16 #21 5 H421 #22 5 H422 #23 5 H423 #24 5 H431 #25 5 H432 #26 5 H433 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000 N41 #5 0.000 C42 #6 0.000 C43 #7 0.000 N5 #8 0.000 C6 #9 0.000 O61 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 H12 #17 0.000 H13 #18 0.000 H14 #19 0.000 H15 #20 0.000 H16 #21 0.000 H421 #22 0.000 H422 #23 0.000 H423 #24 0.000 H431 #25 0.000 H432 #26 0.000 H433 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.115 N2 #2 -0.062 N3 #3 -0.211 C4 #4 0.711 N41 #5 -0.788 C42 #6 0.369 C43 #7 0.369 N5 #8 -0.661 C6 #9 0.841 O61 #10 -0.570 C11 #11 0.117 C12 #12 -0.150 C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 -0.150 H12 #17 0.150 H13 #18 0.150 H14 #19 0.150 H15 #20 0.150 H16 #21 0.150 H421 #22 0.000 H422 #23 0.000 H423 #24 0.000 H431 #25 0.000 H432 #26 0.000 H433 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -19.28219 Bond Stretching 3.01033 Angle Bending 17.79541 Out-of-Plane Bending -0.14329 Stretch-Bend 0.72958 Bond Torsion Rotatable Bonds 1.40126 Ring Bonds 0.00741 Total Torsion 1.40867 Nonbonded vdW Repulsion 69.63940 vdW Attraction -31.40224 Net vdW 38.23717 Electrostatic -80.32005 RMS gradient = 2.98E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 10 9 0 1.360 1.347 0.013 0.051 4.480 N1 #1 C6 #9 10 3 0 1.393 1.369 0.024 0.227 5.829 N1 #1 C11 #11 10 37 0 1.440 1.395 0.045 0.733 5.482 N2 #2 N3 #3 9 9 0 1.241 1.243 -0.002 0.002 7.256 N3 #3 C4 #4 9 3 1 1.372 1.364 0.008 0.030 6.273 C4 #4 N41 #5 3 40 0 1.393 1.370 0.023 0.226 6.110 C4 #4 N5 #8 3 9 0 1.292 1.290 0.002 0.003 10.077 N41 #5 C42 #6 40 1 0 1.458 1.446 0.012 0.053 4.922 N41 #5 C43 #7 40 1 0 1.456 1.446 0.010 0.034 4.922 C42 #6 H421 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C42 #6 H422 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C42 #6 H423 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C43 #7 H431 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C43 #7 H432 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C43 #7 H433 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 N5 #8 C6 #9 9 3 1 1.363 1.364 -0.001 0.001 6.273 C6 #9 O61 #10 3 7 0 1.228 1.222 0.006 0.033 12.950 C11 #11 C12 #12 37 37 0 1.412 1.374 0.038 0.530 5.573 C11 #11 C16 #16 37 37 0 1.403 1.374 0.029 0.326 5.573 C12 #12 C13 #13 37 37 0 1.400 1.374 0.026 0.260 5.573 C12 #12 H12 #17 37 5 0 1.088 1.084 0.004 0.006 5.306 C13 #13 C14 #14 37 37 0 1.388 1.374 0.014 0.080 5.573 C13 #13 H13 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C14 #14 C15 #15 37 37 0 1.389 1.374 0.015 0.093 5.573 C14 #14 H14 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C15 #15 C16 #16 37 37 0 1.402 1.374 0.028 0.302 5.573 C15 #15 H15 #20 37 5 0 1.088 1.084 0.004 0.005 5.306 C16 #16 H16 #21 37 5 0 1.085 1.084 0.001 0.000 5.306 TOTAL BOND STRAIN ENERGY = 3.0103 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 9 10 3 0 119.941 116.443 3.498 0.307 1.174 N2 N1 #1 C11 9 10 37 0 114.080 113.553 0.527 0.007 1.222 C6 N1 #1 C11 3 10 37 0 125.978 118.596 7.382 1.159 1.023 N1 N2 #2 N3 10 9 9 0 120.353 109.154 11.199 3.847 1.518 N2 N3 #3 C4 9 9 3 1 120.987 108.355 12.632 4.434 1.390 N3 C4 #4 N41 9 3 40 1 118.547 124.152 -5.605 0.729 1.018 N3 C4 #4 N5 9 3 9 1 122.194 120.094 2.100 0.107 1.119 N41 C4 #4 N5 40 3 9 0 119.259 128.078 -8.819 1.528 0.844 C4 N41 #5 C42 3 40 1 0 119.548 118.319 1.229 0.033 1.007 C4 N41 #5 C43 3 40 1 0 120.313 118.319 1.994 0.087 1.007 C42 N41 #5 C43 1 40 1 0 115.711 113.703 2.008 0.093 1.064 N41 C42 #6 H421 40 1 5 0 111.318 109.870 1.448 0.033 0.719 N41 C42 #6 H422 40 1 5 0 111.180 109.870 1.310 0.027 0.719 N41 C42 #6 H423 40 1 5 0 110.389 109.870 0.519 0.004 0.719 H421 C42 #6 H422 5 1 5 0 106.676 108.836 -2.160 0.054 0.516 H421 C42 #6 H423 5 1 5 0 108.223 108.836 -0.613 0.004 0.516 H422 C42 #6 H423 5 1 5 0 108.923 108.836 0.087 0.000 0.516 N41 C43 #7 H431 40 1 5 0 111.389 109.870 1.519 0.036 0.719 N41 C43 #7 H432 40 1 5 0 110.372 109.870 0.502 0.004 0.719 N41 C43 #7 H433 40 1 5 0 111.147 109.870 1.277 0.025 0.719 H431 C43 #7 H432 5 1 5 0 108.249 108.836 -0.587 0.004 0.516 H431 C43 #7 H433 5 1 5 0 106.697 108.836 -2.139 0.053 0.516 H432 C43 #7 H433 5 1 5 0 108.856 108.836 0.020 0.000 0.516 C4 N5 #8 C6 3 9 3 1 119.071 111.488 7.583 1.437 1.204 N1 C6 #9 N5 10 3 9 1 117.446 116.608 0.838 0.018 1.154 N1 C6 #9 O61 10 3 7 0 124.415 127.152 -2.737 0.152 0.907 N5 C6 #9 O61 9 3 7 1 118.138 127.084 -8.946 2.138 1.147 N1 C11 #11 C12 10 37 37 0 120.088 117.918 2.170 0.104 1.025 N1 C11 #11 C16 10 37 37 0 123.253 117.918 5.335 0.616 1.025 C12 C11 #11 C16 37 37 37 0 116.659 119.977 -3.318 0.165 0.669 C11 C12 #12 C13 37 37 37 0 121.882 119.977 1.905 0.052 0.669 C11 C12 #12 H12 37 37 5 0 121.171 120.571 0.600 0.004 0.563 C13 C12 #12 H12 37 37 5 0 116.948 120.571 -3.623 0.166 0.563 C12 C13 #13 C14 37 37 37 0 120.044 119.977 0.067 0.000 0.669 C12 C13 #13 H13 37 37 5 0 119.888 120.571 -0.683 0.006 0.563 C14 C13 #13 H13 37 37 5 0 120.068 120.571 -0.503 0.003 0.563 C13 C14 #14 C15 37 37 37 0 119.404 119.977 -0.573 0.005 0.669 C13 C14 #14 H14 37 37 5 0 120.352 120.571 -0.219 0.001 0.563 C15 C14 #14 H14 37 37 5 0 120.244 120.571 -0.327 0.001 0.563 C14 C15 #15 C16 37 37 37 0 120.447 119.977 0.470 0.003 0.669 C14 C15 #15 H15 37 37 5 0 119.997 120.571 -0.574 0.004 0.563 C16 C15 #15 H15 37 37 5 0 119.556 120.571 -1.015 0.013 0.563 C11 C16 #16 C15 37 37 37 0 121.564 119.977 1.587 0.037 0.669 C11 C16 #16 H16 37 37 5 0 122.366 120.571 1.795 0.039 0.563 C15 C16 #16 H16 37 37 5 0 116.071 120.571 -4.500 0.258 0.563 TOTAL ANGLE STRAIN ENERGY = 17.7954 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 9 10 3 0 119.941 3.498 0.013 0.034 0.300 C6 N1 #1 N2 3 10 9 0 119.941 3.498 0.024 0.063 0.300 N2 N1 #1 C11 9 10 37 0 114.080 0.527 0.013 0.005 0.300 C11 N1 #1 N2 37 10 9 0 114.080 0.527 0.045 0.018 0.300 C6 N1 #1 C11 3 10 37 0 125.978 7.382 0.024 0.132 0.300 C11 N1 #1 C6 37 10 3 0 125.978 7.382 0.045 0.251 0.300 N1 N2 #2 N3 10 9 9 0 120.353 11.199 0.013 0.108 0.300 N3 N2 #2 N1 9 9 10 0 120.353 11.199 -0.002 -0.015 0.300 N2 N3 #3 C4 9 9 3 1 120.987 12.632 -0.002 -0.016 0.300 C4 N3 #3 N2 3 9 9 1 120.987 12.632 0.008 0.078 0.300 N3 C4 #4 N41 9 3 40 1 118.547 -5.605 0.008 -0.035 0.300 N41 C4 #4 N3 40 3 9 1 118.547 -5.605 0.023 -0.098 0.300 N3 C4 #4 N5 9 3 9 1 122.194 2.100 0.008 0.013 0.300 N5 C4 #4 N3 9 3 9 1 122.194 2.100 0.002 0.003 0.300 N41 C4 #4 N5 40 3 9 0 119.259 -8.819 0.023 -0.134 0.260 N5 C4 #4 N41 9 3 40 0 119.259 -8.819 0.002 -0.031 0.680 C4 N41 #5 C42 3 40 1 0 119.548 1.229 0.023 0.021 0.300 C42 N41 #5 C4 1 40 3 0 119.548 1.229 0.012 0.011 0.300 C4 N41 #5 C43 3 40 1 0 120.313 1.994 0.023 0.035 0.300 C43 N41 #5 C4 1 40 3 0 120.313 1.994 0.010 0.015 0.300 C42 N41 #5 C43 1 40 1 0 115.711 2.008 0.012 0.019 0.300 C43 N41 #5 C42 1 40 1 0 115.711 2.008 0.010 0.015 0.300 N41 C42 #6 H421 40 1 5 0 111.318 1.448 0.012 0.015 0.335 H421 C42 #6 N41 5 1 40 0 111.318 1.448 0.002 0.000 0.023 N41 C42 #6 H422 40 1 5 0 111.180 1.310 0.012 0.014 0.335 H422 C42 #6 N41 5 1 40 0 111.180 1.310 0.002 0.000 0.023 N41 C42 #6 H423 40 1 5 0 110.389 0.519 0.012 0.005 0.335 H423 C42 #6 N41 5 1 40 0 110.389 0.519 0.002 0.000 0.023 H421 C42 #6 H422 5 1 5 0 106.676 -2.160 0.002 -0.001 0.115 H422 C42 #6 H421 5 1 5 0 106.676 -2.160 0.002 -0.001 0.115 H421 C42 #6 H423 5 1 5 0 108.223 -0.613 0.002 0.000 0.115 H423 C42 #6 H421 5 1 5 0 108.223 -0.613 0.002 0.000 0.115 H422 C42 #6 H423 5 1 5 0 108.923 0.087 0.002 0.000 0.115 H423 C42 #6 H422 5 1 5 0 108.923 0.087 0.002 0.000 0.115 N41 C43 #7 H431 40 1 5 0 111.389 1.519 0.010 0.013 0.335 H431 C43 #7 N41 5 1 40 0 111.389 1.519 0.002 0.000 0.023 N41 C43 #7 H432 40 1 5 0 110.372 0.502 0.010 0.004 0.335 H432 C43 #7 N41 5 1 40 0 110.372 0.502 0.002 0.000 0.023 N41 C43 #7 H433 40 1 5 0 111.147 1.277 0.010 0.011 0.335 H433 C43 #7 N41 5 1 40 0 111.147 1.277 0.002 0.000 0.023 H431 C43 #7 H432 5 1 5 0 108.249 -0.587 0.002 0.000 0.115 H432 C43 #7 H431 5 1 5 0 108.249 -0.587 0.002 0.000 0.115 H431 C43 #7 H433 5 1 5 0 106.697 -2.139 0.002 -0.001 0.115 H433 C43 #7 H431 5 1 5 0 106.697 -2.139 0.002 -0.001 0.115 H432 C43 #7 H433 5 1 5 0 108.856 0.020 0.002 0.000 0.115 H433 C43 #7 H432 5 1 5 0 108.856 0.020 0.002 0.000 0.115 C4 N5 #8 C6 3 9 3 1 119.071 7.583 0.002 0.012 0.300 C6 N5 #8 C4 3 9 3 1 119.071 7.583 -0.001 -0.006 0.300 N1 C6 #9 N5 10 3 9 1 117.446 0.838 0.024 0.015 0.300 N5 C6 #9 N1 9 3 10 1 117.446 0.838 -0.001 -0.001 0.300 N1 C6 #9 O61 10 3 7 0 124.415 -2.737 0.024 -0.058 0.353 O61 C6 #9 N1 7 3 10 0 124.415 -2.737 0.006 -0.032 0.771 N5 C6 #9 O61 9 3 7 2 118.138 -8.946 -0.001 0.007 0.300 O61 C6 #9 N5 7 3 9 2 118.138 -8.946 0.006 -0.040 0.300 N1 C11 #11 C12 10 37 37 0 120.088 2.170 0.045 0.074 0.300 C12 C11 #11 N1 37 37 10 0 120.088 2.170 0.038 0.062 0.300 N1 C11 #11 C16 10 37 37 0 123.253 5.335 0.045 0.181 0.300 C16 C11 #11 N1 37 37 10 0 123.253 5.335 0.029 0.118 0.300 C12 C11 #11 C16 37 37 37 0 116.659 -3.318 0.038 0.129 -0.411 C16 C11 #11 C12 37 37 37 0 116.659 -3.318 0.029 0.100 -0.411 C11 C12 #12 C13 37 37 37 0 121.882 1.905 0.038 -0.074 -0.411 C13 C12 #12 C11 37 37 37 0 121.882 1.905 0.026 -0.051 -0.411 C11 C12 #12 H12 37 37 5 0 121.171 0.600 0.038 0.014 0.250 H12 C12 #12 C11 5 37 37 0 121.171 0.600 0.004 0.002 0.279 C13 C12 #12 H12 37 37 5 0 116.948 -3.623 0.026 -0.059 0.250 H12 C12 #12 C13 5 37 37 0 116.948 -3.623 0.004 -0.010 0.279 C12 C13 #13 C14 37 37 37 0 120.044 0.067 0.026 -0.002 -0.411 C14 C13 #13 C12 37 37 37 0 120.044 0.067 0.014 -0.001 -0.411 C12 C13 #13 H13 37 37 5 0 119.888 -0.683 0.026 -0.011 0.250 H13 C13 #13 C12 5 37 37 0 119.888 -0.683 0.003 -0.001 0.279 C14 C13 #13 H13 37 37 5 0 120.068 -0.503 0.014 -0.005 0.250 H13 C13 #13 C14 5 37 37 0 120.068 -0.503 0.003 -0.001 0.279 C13 C14 #14 C15 37 37 37 0 119.404 -0.573 0.014 0.008 -0.411 C15 C14 #14 C13 37 37 37 0 119.404 -0.573 0.015 0.009 -0.411 C13 C14 #14 H14 37 37 5 0 120.352 -0.219 0.014 -0.002 0.250 H14 C14 #14 C13 5 37 37 0 120.352 -0.219 0.003 0.000 0.279 C15 C14 #14 H14 37 37 5 0 120.244 -0.327 0.015 -0.003 0.250 H14 C14 #14 C15 5 37 37 0 120.244 -0.327 0.003 -0.001 0.279 C14 C15 #15 C16 37 37 37 0 120.447 0.470 0.015 -0.008 -0.411 C16 C15 #15 C14 37 37 37 0 120.447 0.470 0.028 -0.014 -0.411 C14 C15 #15 H15 37 37 5 0 119.997 -0.574 0.015 -0.006 0.250 H15 C15 #15 C14 5 37 37 0 119.997 -0.574 0.004 -0.001 0.279 C16 C15 #15 H15 37 37 5 0 119.556 -1.015 0.028 -0.018 0.250 H15 C15 #15 C16 5 37 37 0 119.556 -1.015 0.004 -0.003 0.279 C11 C16 #16 C15 37 37 37 0 121.564 1.587 0.029 -0.048 -0.411 C15 C16 #16 C11 37 37 37 0 121.564 1.587 0.028 -0.046 -0.411 C11 C16 #16 H16 37 37 5 0 122.366 1.795 0.029 0.033 0.250 H16 C16 #16 C11 5 37 37 0 122.366 1.795 0.001 0.001 0.279 C15 C16 #16 H16 37 37 5 0 116.071 -4.500 0.028 -0.080 0.250 H16 C16 #16 C15 5 37 37 0 116.071 -4.500 0.001 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7296 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C6 C11 #11 9 10 3 37 0.246 0.000 -0.020 N2 N1 C11 C6 #9 9 10 37 3 -0.233 0.000 -0.020 C6 N1 C11 N2 #2 3 10 37 9 0.263 0.000 -0.020 N3 C4 N41 N5 #8 9 3 40 9 0.000 0.000 0.130 N3 C4 N5 N41 #5 9 3 9 40 0.000 0.000 0.130 N41 C4 N5 N3 #3 40 3 9 9 0.000 0.000 0.130 C4 N41 C42 C43 #7 3 40 1 1 -21.077 -0.049 -0.005 C4 N41 C43 C42 #6 3 40 1 1 21.248 -0.049 -0.005 C42 N41 C43 C4 #4 1 40 1 3 -20.318 -0.045 -0.005 N1 C6 N5 O61 #10 10 3 9 7 0.141 0.000 0.130 N1 C6 O61 N5 #8 10 3 7 9 -0.152 0.000 0.130 N5 C6 O61 N1 #1 9 3 7 10 0.142 0.000 0.130 N1 C11 C12 C16 #16 10 37 37 37 0.096 0.000 0.035 N1 C11 C16 C12 #12 10 37 37 37 -0.099 0.000 0.035 C12 C11 C16 N1 #1 37 37 37 10 0.093 0.000 0.035 C11 C12 C13 H12 #17 37 37 37 5 0.000 0.000 0.015 C11 C12 H12 C13 #13 37 37 5 37 0.000 0.000 0.015 C13 C12 H12 C11 #11 37 37 5 37 0.000 0.000 0.015 C12 C13 C14 H13 #18 37 37 37 5 0.000 0.000 0.015 C12 C13 H13 C14 #14 37 37 5 37 0.000 0.000 0.015 C14 C13 H13 C12 #12 37 37 5 37 0.000 0.000 0.015 C13 C14 C15 H14 #19 37 37 37 5 0.000 0.000 0.015 C13 C14 H14 C15 #15 37 37 5 37 0.000 0.000 0.015 C15 C14 H14 C13 #13 37 37 5 37 0.000 0.000 0.015 C14 C15 C16 H15 #20 37 37 37 5 0.000 0.000 0.015 C14 C15 H15 C16 #16 37 37 5 37 0.000 0.000 0.015 C16 C15 H15 C14 #14 37 37 5 37 0.000 0.000 0.015 C11 C16 C15 H16 #21 37 37 37 5 0.116 0.000 0.015 C11 C16 H16 C15 #15 37 37 5 37 -0.117 0.000 0.015 C15 C16 H16 C11 #11 37 37 5 37 0.110 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1433 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 C4 10 9 9 3 0 -0.481 0.001 0.000 12.000 0.000 N1 C6 #9 N5 #8 C4 10 3 9 3 1 -0.612 0.000 0.000 1.800 0.000 N1 C11 #11 C12 #12 C13 10 37 37 37 0 -179.982 0.000 0.000 7.000 0.000 N1 C11 #11 C12 #12 H12 10 37 37 5 0 0.049 0.000 0.000 7.000 0.000 N1 C11 #11 C16 #16 C15 10 37 37 37 0 179.981 0.000 0.000 7.000 0.000 N1 C11 #11 C16 #16 H16 10 37 37 5 0 0.118 0.000 0.000 7.000 0.000 N2 N1 #1 C6 #9 N5 9 10 3 9 2 0.850 0.001 0.000 6.000 0.000 N2 N1 #1 C6 #9 O61 9 10 3 7 0 -178.979 0.002 0.000 6.000 0.000 N2 N1 #1 C11 #11 C12 9 10 37 37 0 0.612 0.001 0.000 6.000 0.000 N2 N1 #1 C11 #11 C16 9 10 37 37 0 -179.274 0.001 0.000 6.000 0.000 N2 N3 #3 C4 #4 N41 9 9 3 40 1 -179.243 0.000 0.000 1.800 0.000 N2 N3 #3 C4 #4 N5 9 9 3 9 1 0.735 0.000 0.000 1.800 0.000 N3 N2 #2 N1 #1 C6 9 9 10 3 0 -0.302 0.000 0.000 6.000 0.000 N3 N2 #2 N1 #1 C11 9 9 10 37 0 179.968 0.000 0.000 6.000 0.000 N3 C4 #4 N41 #5 C42 9 3 40 1 2 -169.254 0.125 0.000 3.600 0.000 N3 C4 #4 N41 #5 C43 9 3 40 1 2 -13.873 0.207 0.000 3.600 0.000 N3 C4 #4 N5 #8 C6 9 3 9 3 0 -0.144 0.000 0.000 16.000 0.000 C4 N41 #5 C42 #6 H421 3 40 1 5 0 -169.198 0.019 0.000 0.000 0.250 C4 N41 #5 C42 #6 H422 3 40 1 5 0 -50.409 0.015 0.000 0.000 0.250 C4 N41 #5 C42 #6 H423 3 40 1 5 0 70.592 0.019 0.000 0.000 0.250 C4 N41 #5 C43 #7 H431 3 40 1 5 0 169.318 0.019 0.000 0.000 0.250 C4 N41 #5 C43 #7 H432 3 40 1 5 0 -70.404 0.018 0.000 0.000 0.250 C4 N41 #5 C43 #7 H433 3 40 1 5 0 50.479 0.015 0.000 0.000 0.250 C4 N5 #8 C6 #9 O61 3 9 3 7 1 179.228 0.000 0.000 1.800 0.000 N41 C4 #4 N5 #8 C6 40 3 9 3 0 179.834 0.000 0.000 16.000 0.000 C42 N41 #5 C4 #4 N5 1 40 3 9 0 10.768 0.136 0.000 3.900 0.000 C42 N41 #5 C43 #7 H431 1 40 1 5 0 -34.400 0.096 0.000 0.000 0.250 C42 N41 #5 C43 #7 H432 1 40 1 5 0 85.878 0.098 0.000 0.000 0.250 C42 N41 #5 C43 #7 H433 1 40 1 5 0 -153.238 0.104 0.000 0.000 0.250 C43 N41 #5 C4 #4 N5 1 40 3 9 0 166.148 0.224 0.000 3.900 0.000 C43 N41 #5 C42 #6 H421 1 40 1 5 0 34.327 0.097 0.000 0.000 0.250 C43 N41 #5 C42 #6 H422 1 40 1 5 0 153.115 0.105 0.000 0.000 0.250 C43 N41 #5 C42 #6 H423 1 40 1 5 0 -85.883 0.098 0.000 0.000 0.250 N5 C6 #9 N1 #1 C11 9 3 10 37 2 -179.454 0.001 0.000 6.000 0.000 C6 N1 #1 C11 #11 C12 3 10 37 37 0 -179.100 0.001 0.000 6.000 0.000 C6 N1 #1 C11 #11 C16 3 10 37 37 0 1.014 0.002 0.000 6.000 0.000 O61 C6 #9 N1 #1 C11 7 3 10 37 0 0.717 0.001 0.000 6.000 0.000 C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.029 0.000 0.000 7.000 0.000 C11 C12 #12 C13 #13 H13 37 37 37 5 0 -179.984 0.000 0.000 7.000 0.000 C11 C16 #16 C15 #15 C14 37 37 37 37 0 -0.034 0.000 0.000 7.000 0.000 C11 C16 #16 C15 #15 H15 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C12 C11 #11 C16 #16 C15 37 37 37 37 0 0.092 0.000 0.000 7.000 0.000 C12 C11 #11 C16 #16 H16 37 37 37 5 0 -179.771 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 C15 37 37 37 37 0 0.033 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 H14 37 37 37 5 0 179.986 0.000 0.000 7.000 0.000 C13 C12 #12 C11 #11 C16 37 37 37 37 0 -0.089 0.000 0.000 7.000 0.000 C13 C14 #14 C15 #15 C16 37 37 37 37 0 -0.030 0.000 0.000 7.000 0.000 C13 C14 #14 C15 #15 H15 37 37 37 5 0 179.930 0.000 0.000 7.000 0.000 C14 C13 #13 C12 #12 H12 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C14 C15 #15 C16 #16 H16 37 37 37 5 0 179.837 0.000 0.000 7.000 0.000 C15 C14 #14 C13 #13 H13 37 37 37 5 0 -179.954 0.000 0.000 7.000 0.000 C16 C11 #11 C12 #12 H12 37 37 37 5 0 179.942 0.000 0.000 7.000 0.000 C16 C15 #15 C14 #14 H14 37 37 37 5 0 -179.984 0.000 0.000 7.000 0.000 H12 C12 #12 C13 #13 H13 5 37 37 5 0 -0.014 0.000 0.000 7.000 0.000 H13 C13 #13 C14 #14 H14 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H14 C14 #14 C15 #15 H15 5 37 37 5 0 -0.023 0.000 0.000 7.000 0.000 H15 C15 #15 C16 #16 H16 5 37 37 5 0 -0.124 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.4087 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -40.682 38.237 69.639 -31.402 -80.320 1.401 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.635 3.922 5.779 -1.858 -7.585 3.938 0.070 N41 #5 N1 #1 4.027 -0.069 0.046 -0.115 7.383 3.890 0.072 N41 #5 N2 #2 3.522 -0.040 0.214 -0.253 3.408 3.841 0.072 C42 #6 N3 #3 3.705 -0.064 0.119 -0.183 -5.165 3.867 0.069 C43 #7 N2 #2 4.036 -0.065 0.040 -0.105 -1.860 3.867 0.069 C43 #7 N3 #3 2.800 1.671 2.788 -1.118 -6.805 3.867 0.069 N5 #8 N2 #2 2.700 2.095 3.384 -1.289 3.712 3.789 0.072 N5 #8 C42 #6 2.757 2.002 3.237 -1.235 -21.649 3.867 0.069 N5 #8 C43 #7 3.635 -0.056 0.151 -0.207 -16.487 3.867 0.069 C6 #9 N3 #3 2.686 2.842 4.355 -1.512 -16.156 3.892 0.069 C6 #9 N41 #5 3.569 -0.026 0.238 -0.265 -45.620 3.938 0.070 C6 #9 C42 #6 4.116 -0.064 0.041 -0.105 24.745 3.961 0.068 O61 #10 N2 #2 3.528 -0.068 0.112 -0.181 2.460 3.655 0.072 O61 #10 N3 #3 3.913 -0.062 0.030 -0.092 10.077 3.655 0.072 O61 #10 C4 #4 3.391 -0.014 0.251 -0.265 -29.335 3.776 0.066 C11 #11 N3 #3 3.510 0.031 0.350 -0.318 -1.727 4.015 0.066 C11 #11 C4 #4 4.069 -0.067 0.072 -0.139 6.706 4.095 0.067 C11 #11 N5 #8 3.723 -0.046 0.172 -0.217 -5.105 4.015 0.066 C11 #11 O61 #10 2.937 0.948 1.733 -0.784 -5.561 3.916 0.061 C12 #12 N2 #2 2.703 3.518 5.221 -1.703 0.841 4.015 0.066 C12 #12 N3 #3 3.940 -0.066 0.085 -0.150 2.634 4.015 0.066 C12 #12 C6 #9 3.783 -0.044 0.181 -0.224 -8.196 4.095 0.067 C12 #12 O61 #10 4.337 -0.046 0.016 -0.062 6.472 3.916 0.061 C13 #13 N1 #1 3.766 -0.048 0.172 -0.220 1.126 4.055 0.068 C13 #13 N2 #2 4.102 -0.065 0.050 -0.115 0.744 4.015 0.066 C14 #14 N1 #1 4.281 -0.061 0.034 -0.095 1.323 4.055 0.068 C14 #14 C11 #11 2.841 3.370 5.039 -1.669 -1.512 4.193 0.068 C15 #15 N1 #1 3.785 -0.051 0.162 -0.213 1.120 4.055 0.068 C15 #15 C6 #9 4.429 -0.056 0.024 -0.080 -9.352 4.095 0.067 C15 #15 O61 #10 4.179 -0.053 0.026 -0.079 6.713 3.916 0.061 C15 #15 C12 #12 2.772 4.291 6.244 -1.952 1.986 4.193 0.068 C16 #16 N2 #2 3.671 -0.034 0.204 -0.238 0.623 4.015 0.066 C16 #16 N5 #8 4.383 -0.053 0.021 -0.075 7.428 4.015 0.066 C16 #16 C6 #9 3.028 1.249 2.193 -0.944 -10.207 4.095 0.067 C16 #16 O61 #10 2.842 1.429 2.396 -0.967 9.818 3.916 0.061 C16 #16 C13 #13 2.782 4.144 6.052 -1.908 1.979 4.193 0.068 H12 #17 N1 #1 2.715 0.374 0.719 -0.346 -1.554 3.563 0.030 H12 #17 N2 #2 2.371 1.500 2.252 -0.752 -1.275 3.489 0.031 H12 #17 N3 #3 3.506 -0.031 0.029 -0.060 -2.956 3.489 0.031 H12 #17 C14 #14 3.379 -0.001 0.104 -0.104 -1.634 3.793 0.025 H12 #17 C15 #15 3.858 -0.024 0.020 -0.044 -1.912 3.793 0.025 H12 #17 C16 #16 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H13 #18 C11 #11 3.436 -0.009 0.084 -0.094 1.254 3.793 0.025 H13 #18 C15 #15 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H13 #18 C16 #16 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025 H13 #18 H12 #17 2.435 0.081 0.238 -0.157 2.255 2.970 0.022 H14 #19 C11 #11 3.928 -0.023 0.016 -0.039 1.465 3.793 0.025 H14 #19 C12 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H14 #19 C16 #16 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H14 #19 H13 #18 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H15 #20 C11 #11 3.426 -0.008 0.088 -0.095 1.258 3.793 0.025 H15 #20 C12 #12 3.859 -0.024 0.020 -0.044 -1.911 3.793 0.025 H15 #20 C13 #13 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H15 #20 H14 #19 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H16 #21 N1 #1 2.789 0.253 0.544 -0.291 -1.513 3.563 0.030 H16 #21 C6 #9 2.780 0.326 0.637 -0.311 14.803 3.633 0.027 H16 #21 O61 #10 2.172 2.249 3.279 -1.029 -12.778 3.280 0.036 H16 #21 C12 #12 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H16 #21 C13 #13 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025 H16 #21 C14 #14 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025 H16 #21 H15 #20 2.416 0.095 0.260 -0.165 2.273 2.970 0.022 H421 #22 C4 #4 3.378 -0.020 0.069 -0.088 0.000 3.633 0.027 H421 #22 C43 #7 2.597 0.706 1.170 -0.463 0.000 3.599 0.028 H422 #23 C4 #4 2.719 0.440 0.799 -0.359 0.000 3.633 0.027 H422 #23 C43 #7 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H422 #23 N5 #8 2.578 0.587 1.029 -0.442 0.000 3.489 0.031 H422 #23 C6 #9 3.870 -0.024 0.012 -0.036 0.000 3.633 0.027 H423 #24 C4 #4 2.843 0.234 0.504 -0.269 0.000 3.633 0.027 H423 #24 C43 #7 2.948 0.108 0.313 -0.205 0.000 3.599 0.028 H423 #24 N5 #8 2.962 0.050 0.231 -0.181 0.000 3.489 0.031 H431 #25 C4 #4 3.383 -0.020 0.067 -0.087 0.000 3.633 0.027 H431 #25 C42 #6 2.597 0.704 1.167 -0.463 0.000 3.599 0.028 H431 #25 H421 #22 2.247 0.299 0.562 -0.263 0.000 2.970 0.022 H432 #26 N3 #3 3.017 0.026 0.187 -0.161 0.000 3.489 0.031 H432 #26 C4 #4 2.850 0.225 0.490 -0.265 0.000 3.633 0.027 H432 #26 C42 #6 2.947 0.108 0.314 -0.206 0.000 3.599 0.028 H432 #26 H423 #24 3.035 -0.021 0.016 -0.037 0.000 2.970 0.022 H433 #27 N2 #2 3.760 -0.026 0.012 -0.038 0.000 3.489 0.031 H433 #27 N3 #3 2.586 0.565 0.998 -0.433 0.000 3.489 0.031 H433 #27 C4 #4 2.730 0.418 0.768 -0.350 0.000 3.633 0.027 H433 #27 C42 #6 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-DIMETHYLAMINO-2,3-DIHYDRO-3-OXO-2-P-TOLYLIMINO-1H-1,2,4-T 981051410 New Structure Name/Conformational Index: DEFVAL RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=N N2 #2 N+=N C3 #3 CONN O31 #4 O=CN N4 #5 N=C C5 #6 C=N N51 #7 NC=N C52 #8 CR C53 #9 CR N21 #10 NC=C C22 #11 CB C23 #12 CB C24 #13 CB C25 #14 CB C26 #15 CB C27 #16 CB C28 #17 CR H23 #18 HC H24 #19 HC H26 #20 HC H27 #21 HC H281 #22 HC H282 #23 HC H283 #24 HC H521 #25 HC H522 #26 HC H523 #27 HC H531 #28 HC H532 #29 HC H533 #30 HC H1 #31 HNCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 N2 #2 54 C3 #3 3 O31 #4 7 N4 #5 9 C5 #6 3 N51 #7 40 C52 #8 1 C53 #9 1 N21 #10 40 C22 #11 37 C23 #12 37 C24 #13 37 C25 #14 37 C26 #15 37 C27 #16 37 C28 #17 1 H23 #18 5 H24 #19 5 H26 #20 5 H27 #21 5 H281 #22 5 H282 #23 5 H283 #24 5 H521 #25 5 H522 #26 5 H523 #27 5 H531 #28 5 H532 #29 5 H533 #30 5 H1 #31 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 1.000 C3 #3 0.000 O31 #4 0.000 N4 #5 0.000 C5 #6 0.000 N51 #7 0.000 C52 #8 0.000 C53 #9 0.000 N21 #10 0.000 C22 #11 0.000 C23 #12 0.000 C24 #13 0.000 C25 #14 0.000 C26 #15 0.000 C27 #16 0.000 C28 #17 0.000 H23 #18 0.000 H24 #19 0.000 H26 #20 0.000 H27 #21 0.000 H281 #22 0.000 H282 #23 0.000 H283 #24 0.000 H521 #25 0.000 H522 #26 0.000 H523 #27 0.000 H531 #28 0.000 H532 #29 0.000 H533 #30 0.000 H1 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.093 N2 #2 0.393 C3 #3 1.110 O31 #4 -0.570 N4 #5 -0.661 C5 #6 0.711 N51 #7 -0.788 C52 #8 0.369 C53 #9 0.369 N21 #10 -0.340 C22 #11 0.100 C23 #12 -0.150 C24 #13 -0.150 C25 #14 -0.143 C26 #15 -0.150 C27 #16 -0.150 C28 #17 0.143 H23 #18 0.150 H24 #19 0.150 H26 #20 0.150 H27 #21 0.150 H281 #22 0.000 H282 #23 0.000 H283 #24 0.000 H521 #25 0.000 H522 #26 0.000 H523 #27 0.000 H531 #28 0.000 H532 #29 0.000 H533 #30 0.000 H1 #31 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 13.92914 Bond Stretching 3.37304 Angle Bending 9.50247 Out-of-Plane Bending -0.56837 Stretch-Bend -0.10114 Bond Torsion Rotatable Bonds 16.12932 Ring Bonds 0.12615 Total Torsion 16.25547 Nonbonded vdW Repulsion 56.77368 vdW Attraction -29.53811 Net vdW 27.23557 Electrostatic -41.76790 RMS gradient = 3.32E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 9 54 0 1.332 1.323 0.009 0.027 4.991 N1 #1 C5 #6 9 3 1 1.397 1.364 0.033 0.455 6.273 N2 #2 C3 #3 54 3 1 1.537 1.563 -0.026 0.144 2.771 N2 #2 N21 #10 54 40 0 1.277 1.256 0.021 0.198 6.817 C3 #3 O31 #4 3 7 0 1.216 1.222 -0.006 0.038 12.950 C3 #3 N4 #5 3 9 1 1.341 1.364 -0.023 0.251 6.273 N4 #5 C5 #6 9 3 0 1.304 1.290 0.014 0.133 10.077 C5 #6 N51 #7 3 40 0 1.383 1.370 0.013 0.072 6.110 N51 #7 C52 #8 40 1 0 1.462 1.446 0.016 0.083 4.922 N51 #7 C53 #9 40 1 0 1.465 1.446 0.019 0.118 4.922 C52 #8 H521 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C52 #8 H522 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C52 #8 H523 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C53 #9 H531 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C53 #9 H532 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C53 #9 H533 #30 1 5 0 1.095 1.093 0.002 0.002 4.766 N21 #10 C22 #11 40 37 0 1.419 1.398 0.021 0.182 6.168 N21 #10 H1 #31 40 28 0 1.025 1.018 0.007 0.021 6.576 C22 #11 C23 #12 37 37 0 1.403 1.374 0.029 0.323 5.573 C22 #11 C27 #16 37 37 0 1.404 1.374 0.030 0.333 5.573 C23 #12 C24 #13 37 37 0 1.398 1.374 0.024 0.212 5.573 C23 #12 H23 #18 37 5 0 1.088 1.084 0.004 0.008 5.306 C24 #13 C25 #14 37 37 0 1.398 1.374 0.024 0.222 5.573 C24 #13 H24 #19 37 5 0 1.090 1.084 0.006 0.012 5.306 C25 #14 C26 #15 37 37 0 1.398 1.374 0.024 0.219 5.573 C25 #14 C28 #17 37 1 0 1.502 1.486 0.016 0.088 4.957 C26 #15 C27 #16 37 37 0 1.397 1.374 0.023 0.207 5.573 C26 #15 H26 #20 37 5 0 1.089 1.084 0.005 0.011 5.306 C27 #16 H27 #21 37 5 0 1.088 1.084 0.004 0.007 5.306 C28 #17 H281 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C28 #17 H282 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C28 #17 H283 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.3730 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C5 54 9 3 1 101.117 98.943 2.174 0.168 1.643 N1 N2 #2 C3 9 54 3 1 109.465 114.457 -4.992 0.638 1.128 N1 N2 #2 N21 9 54 40 0 129.478 123.403 6.075 0.926 1.195 C3 N2 #2 N21 3 54 40 1 121.032 116.439 4.593 0.495 1.105 N2 C3 #3 O31 54 3 7 1 120.291 114.184 6.107 1.008 1.288 N2 C3 #3 N4 54 3 9 2 104.718 108.056 -3.338 0.311 1.244 O31 C3 #3 N4 7 3 9 1 134.970 127.084 7.886 1.478 1.147 C3 N4 #5 C5 3 9 3 1 106.170 111.488 -5.318 0.774 1.204 N1 C5 #6 N4 9 3 9 1 118.529 120.094 -1.565 0.061 1.119 N1 C5 #6 N51 9 3 40 1 120.490 124.152 -3.662 0.307 1.018 N4 C5 #6 N51 9 3 40 0 120.979 128.078 -7.099 0.979 0.844 C5 N51 #7 C52 3 40 1 0 121.351 118.319 3.032 0.199 1.007 C5 N51 #7 C53 3 40 1 0 120.349 118.319 2.030 0.090 1.007 C52 N51 #7 C53 1 40 1 0 114.909 113.703 1.206 0.034 1.064 N51 C52 #8 H521 40 1 5 0 110.993 109.870 1.123 0.020 0.719 N51 C52 #8 H522 40 1 5 0 111.440 109.870 1.570 0.038 0.719 N51 C52 #8 H523 40 1 5 0 110.141 109.870 0.271 0.001 0.719 H521 C52 #8 H522 5 1 5 0 106.903 108.836 -1.933 0.043 0.516 H521 C52 #8 H523 5 1 5 0 108.771 108.836 -0.065 0.000 0.516 H522 C52 #8 H523 5 1 5 0 108.481 108.836 -0.355 0.001 0.516 N51 C53 #9 H531 40 1 5 0 111.005 109.870 1.135 0.020 0.719 N51 C53 #9 H532 40 1 5 0 110.165 109.870 0.295 0.001 0.719 N51 C53 #9 H533 40 1 5 0 111.382 109.870 1.512 0.036 0.719 H531 C53 #9 H532 5 1 5 0 108.908 108.836 0.072 0.000 0.516 H531 C53 #9 H533 5 1 5 0 106.863 108.836 -1.973 0.045 0.516 H532 C53 #9 H533 5 1 5 0 108.408 108.836 -0.428 0.002 0.516 N2 N21 #10 C22 54 40 37 0 114.642 107.777 6.865 1.371 1.394 N2 N21 #10 H1 54 40 28 0 118.209 118.714 -0.505 0.004 0.738 C22 N21 #10 H1 37 40 28 0 111.171 110.288 0.883 0.011 0.662 N21 C22 #11 C23 40 37 37 0 119.673 121.633 -1.960 0.089 1.045 N21 C22 #11 C27 40 37 37 0 121.675 121.633 0.042 0.000 1.045 C23 C22 #11 C27 37 37 37 0 118.601 119.977 -1.376 0.028 0.669 C22 C23 #12 C24 37 37 37 0 120.599 119.977 0.622 0.006 0.669 C22 C23 #12 H23 37 37 5 0 121.452 120.571 0.881 0.010 0.563 C24 C23 #12 H23 37 37 5 0 117.948 120.571 -2.623 0.086 0.563 C23 C24 #13 C25 37 37 37 0 120.542 119.977 0.565 0.005 0.669 C23 C24 #13 H24 37 37 5 0 119.471 120.571 -1.100 0.015 0.563 C25 C24 #13 H24 37 37 5 0 119.985 120.571 -0.586 0.004 0.563 C24 C25 #14 C26 37 37 37 0 119.099 119.977 -0.878 0.011 0.669 C24 C25 #14 C28 37 37 1 0 120.422 120.419 0.003 0.000 0.803 C26 C25 #14 C28 37 37 1 0 120.443 120.419 0.024 0.000 0.803 C25 C26 #15 C27 37 37 37 0 120.478 119.977 0.501 0.004 0.669 C25 C26 #15 H26 37 37 5 0 120.025 120.571 -0.546 0.004 0.563 C27 C26 #15 H26 37 37 5 0 119.492 120.571 -1.079 0.014 0.563 C22 C27 #16 C26 37 37 37 0 120.671 119.977 0.694 0.007 0.669 C22 C27 #16 H27 37 37 5 0 121.119 120.571 0.548 0.004 0.563 C26 C27 #16 H27 37 37 5 0 118.188 120.571 -2.383 0.071 0.563 C25 C28 #17 H281 37 1 5 0 109.949 109.491 0.458 0.003 0.627 C25 C28 #17 H282 37 1 5 0 110.882 109.491 1.391 0.026 0.627 C25 C28 #17 H283 37 1 5 0 110.888 109.491 1.397 0.027 0.627 H281 C28 #17 H282 5 1 5 0 108.901 108.836 0.065 0.000 0.516 H281 C28 #17 H283 5 1 5 0 108.901 108.836 0.065 0.000 0.516 H282 C28 #17 H283 5 1 5 0 107.246 108.836 -1.590 0.029 0.516 TOTAL ANGLE STRAIN ENERGY = 9.5025 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C5 54 9 3 1 101.117 2.174 0.009 0.014 0.300 C5 N1 #1 N2 3 9 54 1 101.117 2.174 0.033 0.054 0.300 N1 N2 #2 C3 9 54 3 1 109.465 -4.992 0.009 -0.033 0.300 C3 N2 #2 N1 3 54 9 1 109.465 -4.992 -0.026 0.098 0.300 N1 N2 #2 N21 9 54 40 0 129.478 6.075 0.009 0.040 0.300 N21 N2 #2 N1 40 54 9 0 129.478 6.075 0.021 0.094 0.300 C3 N2 #2 N21 3 54 40 1 121.032 4.593 -0.026 -0.090 0.300 N21 N2 #2 C3 40 54 3 1 121.032 4.593 0.021 0.071 0.300 N2 C3 #3 O31 54 3 7 2 120.291 6.107 -0.026 -0.120 0.300 O31 C3 #3 N2 7 3 54 2 120.291 6.107 -0.006 -0.029 0.300 N2 C3 #3 N4 54 3 9 3 104.718 -3.338 -0.026 0.066 0.300 N4 C3 #3 N2 9 3 54 3 104.718 -3.338 -0.023 0.058 0.300 O31 C3 #3 N4 7 3 9 2 134.970 7.886 -0.006 -0.038 0.300 N4 C3 #3 O31 9 3 7 2 134.970 7.886 -0.023 -0.137 0.300 C3 N4 #5 C5 3 9 3 1 106.170 -5.318 -0.023 0.092 0.300 C5 N4 #5 C3 3 9 3 1 106.170 -5.318 0.014 -0.055 0.300 N1 C5 #6 N4 9 3 9 1 118.529 -1.565 0.033 -0.039 0.300 N4 C5 #6 N1 9 3 9 1 118.529 -1.565 0.014 -0.016 0.300 N1 C5 #6 N51 9 3 40 1 120.490 -3.662 0.033 -0.091 0.300 N51 C5 #6 N1 40 3 9 1 120.490 -3.662 0.013 -0.036 0.300 N4 C5 #6 N51 9 3 40 0 120.979 -7.099 0.014 -0.166 0.680 N51 C5 #6 N4 40 3 9 0 120.979 -7.099 0.013 -0.060 0.260 C5 N51 #7 C52 3 40 1 0 121.351 3.032 0.013 0.030 0.300 C52 N51 #7 C5 1 40 3 0 121.351 3.032 0.016 0.035 0.300 C5 N51 #7 C53 3 40 1 0 120.349 2.030 0.013 0.020 0.300 C53 N51 #7 C5 1 40 3 0 120.349 2.030 0.019 0.028 0.300 C52 N51 #7 C53 1 40 1 0 114.909 1.206 0.016 0.014 0.300 C53 N51 #7 C52 1 40 1 0 114.909 1.206 0.019 0.017 0.300 N51 C52 #8 H521 40 1 5 0 110.993 1.123 0.016 0.015 0.335 H521 C52 #8 N51 5 1 40 0 110.993 1.123 0.002 0.000 0.023 N51 C52 #8 H522 40 1 5 0 111.440 1.570 0.016 0.021 0.335 H522 C52 #8 N51 5 1 40 0 111.440 1.570 0.002 0.000 0.023 N51 C52 #8 H523 40 1 5 0 110.141 0.271 0.016 0.004 0.335 H523 C52 #8 N51 5 1 40 0 110.141 0.271 0.002 0.000 0.023 H521 C52 #8 H522 5 1 5 0 106.903 -1.933 0.002 -0.001 0.115 H522 C52 #8 H521 5 1 5 0 106.903 -1.933 0.002 -0.001 0.115 H521 C52 #8 H523 5 1 5 0 108.771 -0.065 0.002 0.000 0.115 H523 C52 #8 H521 5 1 5 0 108.771 -0.065 0.002 0.000 0.115 H522 C52 #8 H523 5 1 5 0 108.481 -0.355 0.002 0.000 0.115 H523 C52 #8 H522 5 1 5 0 108.481 -0.355 0.002 0.000 0.115 N51 C53 #9 H531 40 1 5 0 111.005 1.135 0.019 0.018 0.335 H531 C53 #9 N51 5 1 40 0 111.005 1.135 0.002 0.000 0.023 N51 C53 #9 H532 40 1 5 0 110.165 0.295 0.019 0.005 0.335 H532 C53 #9 N51 5 1 40 0 110.165 0.295 0.002 0.000 0.023 N51 C53 #9 H533 40 1 5 0 111.382 1.512 0.019 0.024 0.335 H533 C53 #9 N51 5 1 40 0 111.382 1.512 0.002 0.000 0.023 H531 C53 #9 H532 5 1 5 0 108.908 0.072 0.002 0.000 0.115 H532 C53 #9 H531 5 1 5 0 108.908 0.072 0.002 0.000 0.115 H531 C53 #9 H533 5 1 5 0 106.863 -1.973 0.002 -0.001 0.115 H533 C53 #9 H531 5 1 5 0 106.863 -1.973 0.002 -0.001 0.115 H532 C53 #9 H533 5 1 5 0 108.408 -0.428 0.002 0.000 0.115 H533 C53 #9 H532 5 1 5 0 108.408 -0.428 0.002 0.000 0.115 N2 N21 #10 C22 54 40 37 0 114.642 6.865 0.021 0.106 0.300 C22 N21 #10 N2 37 40 54 0 114.642 6.865 0.021 0.107 0.300 N2 N21 #10 H1 54 40 28 0 118.209 -0.505 0.021 -0.008 0.300 H1 N21 #10 N2 28 40 54 0 118.209 -0.505 0.007 -0.001 0.100 C22 N21 #10 H1 37 40 28 0 111.171 0.883 0.021 0.019 0.423 H1 N21 #10 C22 28 40 37 0 111.171 0.883 0.007 0.003 0.186 N21 C22 #11 C23 40 37 37 0 119.673 -1.960 0.021 -0.092 0.901 C23 C22 #11 N21 37 37 40 0 119.673 -1.960 0.029 -0.062 0.429 N21 C22 #11 C27 40 37 37 0 121.675 0.042 0.021 0.002 0.901 C27 C22 #11 N21 37 37 40 0 121.675 0.042 0.030 0.001 0.429 C23 C22 #11 C27 37 37 37 0 118.601 -1.376 0.029 0.042 -0.411 C27 C22 #11 C23 37 37 37 0 118.601 -1.376 0.030 0.042 -0.411 C22 C23 #12 C24 37 37 37 0 120.599 0.622 0.029 -0.019 -0.411 C24 C23 #12 C22 37 37 37 0 120.599 0.622 0.024 -0.015 -0.411 C22 C23 #12 H23 37 37 5 0 121.452 0.881 0.029 0.016 0.250 H23 C23 #12 C22 5 37 37 0 121.452 0.881 0.004 0.003 0.279 C24 C23 #12 H23 37 37 5 0 117.948 -2.623 0.024 -0.039 0.250 H23 C23 #12 C24 5 37 37 0 117.948 -2.623 0.004 -0.008 0.279 C23 C24 #13 C25 37 37 37 0 120.542 0.565 0.024 -0.014 -0.411 C25 C24 #13 C23 37 37 37 0 120.542 0.565 0.024 -0.014 -0.411 C23 C24 #13 H24 37 37 5 0 119.471 -1.100 0.024 -0.016 0.250 H24 C24 #13 C23 5 37 37 0 119.471 -1.100 0.006 -0.004 0.279 C25 C24 #13 H24 37 37 5 0 119.985 -0.586 0.024 -0.009 0.250 H24 C24 #13 C25 5 37 37 0 119.985 -0.586 0.006 -0.002 0.279 C24 C25 #14 C26 37 37 37 0 119.099 -0.878 0.024 0.022 -0.411 C26 C25 #14 C24 37 37 37 0 119.099 -0.878 0.024 0.022 -0.411 C24 C25 #14 C28 37 37 1 0 120.422 0.003 0.024 0.000 0.311 C28 C25 #14 C24 1 37 37 0 120.422 0.003 0.016 0.000 0.485 C26 C25 #14 C28 37 37 1 0 120.443 0.024 0.024 0.000 0.311 C28 C25 #14 C26 1 37 37 0 120.443 0.024 0.016 0.000 0.485 C25 C26 #15 C27 37 37 37 0 120.478 0.501 0.024 -0.012 -0.411 C27 C26 #15 C25 37 37 37 0 120.478 0.501 0.023 -0.012 -0.411 C25 C26 #15 H26 37 37 5 0 120.025 -0.546 0.024 -0.008 0.250 H26 C26 #15 C25 5 37 37 0 120.025 -0.546 0.005 -0.002 0.279 C27 C26 #15 H26 37 37 5 0 119.492 -1.079 0.023 -0.016 0.250 H26 C26 #15 C27 5 37 37 0 119.492 -1.079 0.005 -0.004 0.279 C22 C27 #16 C26 37 37 37 0 120.671 0.694 0.030 -0.021 -0.411 C26 C27 #16 C22 37 37 37 0 120.671 0.694 0.023 -0.017 -0.411 C22 C27 #16 H27 37 37 5 0 121.119 0.548 0.030 0.010 0.250 H27 C27 #16 C22 5 37 37 0 121.119 0.548 0.004 0.002 0.279 C26 C27 #16 H27 37 37 5 0 118.188 -2.383 0.023 -0.035 0.250 H27 C27 #16 C26 5 37 37 0 118.188 -2.383 0.004 -0.007 0.279 C25 C28 #17 H281 37 1 5 0 109.949 0.458 0.016 0.005 0.287 H281 C28 #17 C25 5 1 37 0 109.949 0.458 0.001 0.000 0.074 C25 C28 #17 H282 37 1 5 0 110.882 1.391 0.016 0.016 0.287 H282 C28 #17 C25 5 1 37 0 110.882 1.391 0.002 0.001 0.074 C25 C28 #17 H283 37 1 5 0 110.888 1.397 0.016 0.016 0.287 H283 C28 #17 C25 5 1 37 0 110.888 1.397 0.002 0.001 0.074 H281 C28 #17 H282 5 1 5 0 108.901 0.065 0.001 0.000 0.115 H282 C28 #17 H281 5 1 5 0 108.901 0.065 0.002 0.000 0.115 H281 C28 #17 H283 5 1 5 0 108.901 0.065 0.001 0.000 0.115 H283 C28 #17 H281 5 1 5 0 108.901 0.065 0.002 0.000 0.115 H282 C28 #17 H283 5 1 5 0 107.246 -1.590 0.002 -0.001 0.115 H283 C28 #17 H282 5 1 5 0 107.246 -1.590 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1011 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 C3 N21 #10 9 54 3 40 -1.410 0.001 0.020 N1 N2 N21 C3 #3 9 54 40 3 1.723 0.001 0.020 C3 N2 N21 N1 #1 3 54 40 9 -1.552 0.001 0.020 N2 C3 O31 N4 #5 54 3 7 9 -1.370 0.005 0.130 N2 C3 N4 O31 #4 54 3 9 7 1.223 0.004 0.130 O31 C3 N4 N2 #2 7 3 9 54 -1.672 0.008 0.130 N1 C5 N4 N51 #7 9 3 9 40 0.435 0.001 0.130 N1 C5 N51 N4 #5 9 3 40 9 -0.444 0.001 0.130 N4 C5 N51 N1 #1 9 3 40 9 0.446 0.001 0.130 C5 N51 C52 C53 #9 3 40 1 1 18.726 -0.038 -0.005 C5 N51 C53 C52 #8 3 40 1 1 -18.524 -0.038 -0.005 C52 N51 C53 C5 #6 1 40 1 3 17.595 -0.034 -0.005 N2 N21 C22 H1 #31 54 40 37 28 -39.194 -0.168 -0.005 N2 N21 H1 C22 #11 54 40 28 37 40.678 -0.181 -0.005 C22 N21 H1 N2 #2 37 40 28 54 -38.022 -0.158 -0.005 N21 C22 C23 C27 #16 40 37 37 37 2.237 0.005 0.046 N21 C22 C27 C23 #12 40 37 37 37 -2.284 0.005 0.046 C23 C22 C27 N21 #10 37 37 37 40 2.214 0.005 0.046 C22 C23 C24 H23 #18 37 37 37 5 0.000 0.000 0.015 C22 C23 H23 C24 #13 37 37 5 37 0.000 0.000 0.015 C24 C23 H23 C22 #11 37 37 5 37 0.000 0.000 0.015 C23 C24 C25 H24 #19 37 37 37 5 0.357 0.000 0.015 C23 C24 H24 C25 #14 37 37 5 37 -0.354 0.000 0.015 C25 C24 H24 C23 #12 37 37 5 37 0.355 0.000 0.015 C24 C25 C26 C28 #17 37 37 37 1 -1.872 0.003 0.040 C24 C25 C28 C26 #15 37 37 1 37 1.897 0.003 0.040 C26 C25 C28 C24 #13 37 37 1 37 -1.897 0.003 0.040 C25 C26 C27 H26 #20 37 37 37 5 0.702 0.000 0.015 C25 C26 H26 C27 #16 37 37 5 37 -0.698 0.000 0.015 C27 C26 H26 C25 #14 37 37 5 37 0.695 0.000 0.015 C22 C27 C26 H27 #21 37 37 37 5 -1.471 0.001 0.015 C22 C27 H27 C26 #15 37 37 5 37 1.478 0.001 0.015 C26 C27 H27 C22 #11 37 37 5 37 -1.436 0.001 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5684 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C3 #3 O31 9 54 3 7 1 -178.961 0.001 0.000 2.500 0.000 N1 N2 #2 C3 #3 N4 9 54 3 9 1 -0.377 0.000 0.000 2.500 0.000 N1 N2 #2 N21 #10 C22 9 54 40 37 0 34.821 1.174 0.000 3.600 0.000 N1 N2 #2 N21 #10 H1 9 54 40 28 0 169.004 0.131 0.000 3.600 0.000 N1 C5 #6 N4 #5 C3 9 3 9 3 0 -0.027 0.000 0.000 16.000 0.000 N1 C5 #6 N51 #7 C52 9 3 40 1 2 -13.275 0.190 0.000 3.600 0.000 N1 C5 #6 N51 #7 C53 9 3 40 1 2 -171.435 0.080 0.000 3.600 0.000 N2 N1 #1 C5 #6 N4 54 9 3 9 1 -0.215 0.000 0.000 1.800 0.000 N2 N1 #1 C5 #6 N51 54 9 3 40 1 -179.710 0.000 0.000 1.800 0.000 N2 C3 #3 N4 #5 C5 54 3 9 3 1 0.227 0.000 0.000 1.800 0.000 N2 N21 #10 C22 #11 C23 54 40 37 37 0 106.057 3.694 0.000 4.000 0.000 N2 N21 #10 C22 #11 C27 54 40 37 37 0 -71.314 3.589 0.000 4.000 0.000 C3 N2 #2 N1 #1 C5 3 54 9 3 0 0.334 0.000 0.000 12.000 0.000 C3 N2 #2 N21 #10 C22 3 54 40 37 2 -147.190 1.057 0.000 3.600 0.000 C3 N2 #2 N21 #10 H1 3 54 40 28 2 -13.007 0.182 0.000 3.600 0.000 C3 N4 #5 C5 #6 N51 3 9 3 40 0 179.465 0.001 0.000 16.000 0.000 O31 C3 #3 N2 #2 N21 7 3 54 40 1 2.685 0.005 0.000 2.500 0.000 O31 C3 #3 N4 #5 C5 7 3 9 3 1 178.498 0.001 0.000 1.800 0.000 N4 C3 #3 N2 #2 N21 9 3 54 40 1 -178.732 0.001 0.000 2.500 0.000 N4 C5 #6 N51 #7 C52 9 3 40 1 0 167.243 0.190 0.000 3.900 0.000 N4 C5 #6 N51 #7 C53 9 3 40 1 0 9.083 0.097 0.000 3.900 0.000 C5 N1 #1 N2 #2 N21 3 9 54 40 0 178.507 0.008 0.000 12.000 0.000 C5 N51 #7 C52 #8 H521 3 40 1 5 0 46.319 0.031 0.000 0.000 0.250 C5 N51 #7 C52 #8 H522 3 40 1 5 0 165.348 0.035 0.000 0.000 0.250 C5 N51 #7 C52 #8 H523 3 40 1 5 0 -74.202 0.033 0.000 0.000 0.250 C5 N51 #7 C53 #9 H531 3 40 1 5 0 -47.482 0.026 0.000 0.000 0.250 C5 N51 #7 C53 #9 H532 3 40 1 5 0 73.234 0.029 0.000 0.000 0.250 C5 N51 #7 C53 #9 H533 3 40 1 5 0 -166.431 0.030 0.000 0.000 0.250 C52 N51 #7 C53 #9 H531 1 40 1 5 0 153.023 0.105 0.000 0.000 0.250 C52 N51 #7 C53 #9 H532 1 40 1 5 0 -86.261 0.101 0.000 0.000 0.250 C52 N51 #7 C53 #9 H533 1 40 1 5 0 34.073 0.099 0.000 0.000 0.250 C53 N51 #7 C52 #8 H521 1 40 1 5 0 -154.411 0.096 0.000 0.000 0.250 C53 N51 #7 C52 #8 H522 1 40 1 5 0 -35.382 0.090 0.000 0.000 0.250 C53 N51 #7 C52 #8 H523 1 40 1 5 0 85.068 0.093 0.000 0.000 0.250 N21 C22 #11 C23 #12 C24 40 37 37 37 0 -177.720 0.011 0.000 7.000 0.000 N21 C22 #11 C23 #12 H23 40 37 37 5 0 2.232 0.011 0.000 7.000 0.000 N21 C22 #11 C27 #16 C26 40 37 37 37 0 177.753 0.011 0.000 7.000 0.000 N21 C22 #11 C27 #16 H27 40 37 37 5 0 -3.965 0.033 0.000 7.000 0.000 C22 C23 #12 C24 #13 C25 37 37 37 37 0 -0.467 0.000 0.000 7.000 0.000 C22 C23 #12 C24 #13 H24 37 37 37 5 0 179.944 0.000 0.000 7.000 0.000 C22 C27 #16 C26 #15 C25 37 37 37 37 0 0.294 0.000 0.000 7.000 0.000 C22 C27 #16 C26 #15 H26 37 37 37 5 0 179.488 0.001 0.000 7.000 0.000 C23 C22 #11 N21 #10 H1 37 37 40 28 0 -31.280 2.937 0.715 2.628 3.355 C23 C22 #11 C27 #16 C26 37 37 37 37 0 0.355 0.000 0.000 7.000 0.000 C23 C22 #11 C27 #16 H27 37 37 37 5 0 178.636 0.004 0.000 7.000 0.000 C23 C24 #13 C25 #14 C26 37 37 37 37 0 1.108 0.003 0.000 7.000 0.000 C23 C24 #13 C25 #14 C28 37 37 37 1 0 178.937 0.002 0.000 7.000 0.000 C24 C23 #12 C22 #11 C27 37 37 37 37 0 -0.269 0.000 0.000 7.000 0.000 C24 C25 #14 C26 #15 C27 37 37 37 37 0 -1.021 0.002 0.000 7.000 0.000 C24 C25 #14 C26 #15 H26 37 37 37 5 0 179.789 0.000 0.000 7.000 0.000 C24 C25 #14 C28 #17 H281 37 37 1 5 0 -88.814 -0.236 0.000 -0.420 0.391 C24 C25 #14 C28 #17 H282 37 37 1 5 0 31.670 0.063 0.000 -0.420 0.391 C24 C25 #14 C28 #17 H283 37 37 1 5 0 150.697 0.088 0.000 -0.420 0.391 C25 C24 #13 C23 #12 H23 37 37 37 5 0 179.579 0.000 0.000 7.000 0.000 C25 C26 #15 C27 #16 H27 37 37 37 5 0 -178.037 0.008 0.000 7.000 0.000 C26 C25 #14 C24 #13 H24 37 37 37 5 0 -179.305 0.001 0.000 7.000 0.000 C26 C25 #14 C28 #17 H281 37 37 1 5 0 88.985 -0.235 0.000 -0.420 0.391 C26 C25 #14 C28 #17 H282 37 37 1 5 0 -150.530 0.088 0.000 -0.420 0.391 C26 C25 #14 C28 #17 H283 37 37 1 5 0 -31.503 0.065 0.000 -0.420 0.391 C27 C22 #11 N21 #10 H1 37 37 40 28 0 151.349 2.207 0.715 2.628 3.355 C27 C22 #11 C23 #12 H23 37 37 37 5 0 179.684 0.000 0.000 7.000 0.000 C27 C26 #15 C25 #14 C28 37 37 37 1 0 -178.850 0.003 0.000 7.000 0.000 C28 C25 #14 C24 #13 H24 1 37 37 5 0 -1.476 0.005 0.000 7.000 0.000 C28 C25 #14 C26 #15 H26 1 37 37 5 0 1.960 0.008 0.000 7.000 0.000 H23 C23 #12 C24 #13 H24 5 37 37 5 0 -0.011 0.000 0.000 7.000 0.000 H26 C26 #15 C27 #16 H27 5 37 37 5 0 1.157 0.003 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 16.2555 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 1.597 27.236 56.774 -29.538 -41.768 16.129 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O31 #4 N1 #1 3.470 -0.063 0.138 -0.201 3.751 3.655 0.072 C5 #6 O31 #4 3.321 0.019 0.322 -0.303 -29.940 3.776 0.066 N51 #7 N2 #2 3.434 0.104 0.506 -0.402 -22.146 4.032 0.071 N51 #7 C3 #3 3.439 0.035 0.372 -0.337 -62.455 3.938 0.070 C52 #8 N1 #1 2.866 1.255 2.217 -0.962 -2.931 3.867 0.069 C52 #8 N2 #2 4.144 -0.068 0.052 -0.119 11.486 4.053 0.069 C52 #8 C3 #3 4.577 -0.042 0.010 -0.052 29.402 3.961 0.068 C52 #8 N4 #5 3.667 -0.061 0.135 -0.196 -16.346 3.867 0.069 C53 #9 N1 #1 3.751 -0.067 0.102 -0.169 -2.249 3.867 0.069 C53 #9 N2 #2 4.560 -0.049 0.015 -0.064 10.448 4.053 0.069 C53 #9 C3 #3 4.123 -0.064 0.040 -0.104 32.602 3.961 0.068 C53 #9 N4 #5 2.804 1.643 2.750 -1.107 -21.289 3.867 0.069 N21 #10 O31 #4 2.809 0.984 1.842 -0.858 16.883 3.717 0.070 N21 #10 N4 #5 3.485 -0.029 0.243 -0.271 15.834 3.841 0.072 N21 #10 C5 #6 3.372 0.086 0.468 -0.383 -17.594 3.938 0.070 C22 #11 N1 #1 2.813 2.326 3.646 -1.321 -0.809 4.015 0.066 C22 #11 C3 #3 3.651 -0.004 0.279 -0.283 7.470 4.095 0.067 C22 #11 O31 #4 4.094 -0.057 0.034 -0.091 -4.568 3.916 0.061 C22 #11 N4 #5 4.495 -0.048 0.015 -0.063 -4.829 4.015 0.066 C22 #11 C5 #6 4.078 -0.067 0.071 -0.138 5.720 4.095 0.067 C23 #12 N1 #1 3.864 -0.063 0.108 -0.170 1.184 4.015 0.066 C23 #12 N2 #2 3.258 0.618 1.315 -0.696 -4.438 4.174 0.070 C23 #12 C3 #3 4.376 -0.058 0.028 -0.087 -12.492 4.095 0.067 C24 #13 N2 #2 4.463 -0.061 0.029 -0.090 -4.337 4.174 0.070 C24 #13 N21 #10 3.724 -0.039 0.198 -0.237 3.366 4.055 0.068 C25 #14 N21 #10 4.240 -0.063 0.038 -0.101 3.776 4.055 0.068 C25 #14 C22 #11 2.822 3.597 5.338 -1.740 -1.244 4.193 0.068 C26 #15 N1 #1 4.147 -0.064 0.044 -0.107 1.104 4.015 0.066 C26 #15 N2 #2 4.293 -0.068 0.049 -0.116 -4.508 4.174 0.070 C26 #15 N21 #10 3.740 -0.043 0.187 -0.230 3.351 4.055 0.068 C26 #15 C23 #12 2.788 4.050 5.929 -1.879 1.974 4.193 0.068 C27 #16 N1 #1 3.012 1.030 1.883 -0.853 1.513 4.015 0.066 C27 #16 N2 #2 3.018 1.710 2.846 -1.136 -4.785 4.174 0.070 C27 #16 C3 #3 4.547 -0.050 0.017 -0.067 -12.028 4.095 0.067 C27 #16 C5 #6 4.407 -0.057 0.026 -0.083 -7.947 4.095 0.067 C27 #16 C24 #13 2.787 4.072 5.959 -1.886 1.975 4.193 0.068 C28 #17 C22 #11 4.324 -0.059 0.031 -0.090 1.089 4.075 0.067 C28 #17 C23 #12 3.804 -0.050 0.158 -0.208 -1.391 4.075 0.067 C28 #17 C27 #16 3.804 -0.050 0.158 -0.209 -1.391 4.075 0.067 H23 #18 N2 #2 3.469 -0.016 0.072 -0.088 5.562 3.763 0.026 H23 #18 N21 #10 2.691 0.422 0.788 -0.366 -4.634 3.563 0.030 H23 #18 C25 #14 3.398 -0.004 0.097 -0.101 -1.555 3.793 0.025 H23 #18 C26 #15 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H23 #18 C27 #16 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H24 #19 C22 #11 3.415 -0.006 0.091 -0.097 1.078 3.793 0.025 H24 #19 C26 #15 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H24 #19 C27 #16 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H24 #19 C28 #17 2.726 0.383 0.722 -0.339 1.931 3.599 0.028 H24 #19 H23 #18 2.444 0.075 0.228 -0.153 2.247 2.970 0.022 H26 #20 C22 #11 3.416 -0.007 0.091 -0.097 1.078 3.793 0.025 H26 #20 C23 #12 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H26 #20 C24 #13 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H26 #20 C28 #17 2.727 0.381 0.720 -0.339 1.930 3.599 0.028 H27 #21 N1 #1 2.842 0.133 0.369 -0.236 -1.602 3.489 0.031 H27 #21 N2 #2 3.060 0.115 0.314 -0.199 6.295 3.763 0.026 H27 #21 N21 #10 2.726 0.353 0.690 -0.337 -4.576 3.563 0.030 H27 #21 C23 #12 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H27 #21 C24 #13 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H27 #21 C25 #14 3.398 -0.004 0.097 -0.101 -1.555 3.793 0.025 H27 #21 H26 #20 2.448 0.073 0.224 -0.152 2.244 2.970 0.022 H281 #22 C24 #13 3.022 0.157 0.371 -0.215 0.000 3.793 0.025 H281 #22 C26 #15 3.023 0.155 0.369 -0.214 0.000 3.793 0.025 H281 #22 H24 #19 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022 H281 #22 H26 #20 3.142 -0.019 0.010 -0.030 0.000 2.970 0.022 H282 #23 C23 #12 4.051 -0.021 0.010 -0.032 0.000 3.793 0.025 H282 #23 C24 #13 2.676 0.797 1.265 -0.468 0.000 3.793 0.025 H282 #23 C26 #15 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025 H282 #23 H24 #19 2.482 0.053 0.192 -0.139 0.000 2.970 0.022 H283 #24 C24 #13 3.378 -0.001 0.104 -0.104 0.000 3.793 0.025 H283 #24 C26 #15 2.676 0.798 1.266 -0.468 0.000 3.793 0.025 H283 #24 C27 #16 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H283 #24 H26 #20 2.480 0.054 0.193 -0.139 0.000 2.970 0.022 H521 #25 N1 #1 2.615 0.489 0.892 -0.403 0.000 3.489 0.031 H521 #25 N2 #2 3.942 -0.024 0.014 -0.038 0.000 3.763 0.026 H521 #25 C5 #6 2.719 0.439 0.798 -0.358 0.000 3.633 0.027 H521 #25 C53 #9 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H522 #26 C5 #6 3.380 -0.020 0.068 -0.088 0.000 3.633 0.027 H522 #26 C53 #9 2.596 0.708 1.172 -0.464 0.000 3.599 0.028 H523 #27 N1 #1 3.129 -0.006 0.121 -0.127 0.000 3.489 0.031 H523 #27 C5 #6 2.887 0.183 0.427 -0.244 0.000 3.633 0.027 H523 #27 C53 #9 2.935 0.117 0.328 -0.211 0.000 3.599 0.028 H531 #28 N4 #5 2.606 0.511 0.922 -0.412 0.000 3.489 0.031 H531 #28 C5 #6 2.712 0.456 0.820 -0.365 0.000 3.633 0.027 H531 #28 C52 #8 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H532 #29 N4 #5 3.033 0.020 0.176 -0.155 0.000 3.489 0.031 H532 #29 C5 #6 2.868 0.203 0.458 -0.254 0.000 3.633 0.027 H532 #29 C52 #8 2.945 0.109 0.316 -0.206 0.000 3.599 0.028 H532 #29 H523 #27 3.019 -0.021 0.017 -0.039 0.000 2.970 0.022 H533 #30 C5 #6 3.376 -0.019 0.069 -0.089 0.000 3.633 0.027 H533 #30 C52 #8 2.589 0.730 1.201 -0.472 0.000 3.599 0.028 H533 #30 H522 #26 2.239 0.313 0.582 -0.269 0.000 2.970 0.022 H533 #30 H523 #27 3.135 -0.020 0.011 -0.030 0.000 2.970 0.022 H1 #31 C3 #3 2.598 0.252 0.560 -0.308 41.756 3.299 0.033 H1 #31 O31 #4 2.483 -0.019 0.015 -0.034 -29.886 2.443 0.019 H1 #31 C23 #12 2.564 0.459 0.850 -0.391 -5.716 3.403 0.031 H1 #31 C27 #16 3.275 -0.029 0.051 -0.081 -4.495 3.403 0.031 H1 #31 H23 #18 2.426 0.014 0.120 -0.106 8.048 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-IMINOCYCLOPENTANE-DITHIOIC ACID 981051410 New Structure Name/Conformational Index: DEFYUI RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C S2 #2 S N1 #3 NC=C C1 #4 CSS C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR C6 #9 CR H3 #10 HS H1 #11 HNCC H2 #12 HNCC H41 #13 HC H42 #14 HC H51 #15 HC H52 #16 HC H61 #17 HC H62 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 S2 #2 15 N1 #3 40 C1 #4 3 C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 1 C6 #9 1 H3 #10 71 H1 #11 28 H2 #12 28 H41 #13 5 H42 #14 5 H51 #15 5 H52 #16 5 H61 #17 5 H62 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 H3 #10 0.000 H1 #11 0.000 H2 #12 0.000 H41 #13 0.000 H42 #14 0.000 H51 #15 0.000 H52 #16 0.000 H61 #17 0.000 H62 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 S2 #2 -0.321 N1 #3 -0.900 C1 #4 0.507 C2 #5 -0.124 C3 #6 -0.038 C4 #7 0.138 C5 #8 0.000 C6 #9 0.138 H3 #10 0.180 H1 #11 0.400 H2 #12 0.400 H41 #13 0.000 H42 #14 0.000 H51 #15 0.000 H52 #16 0.000 H61 #17 0.000 H62 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 17.23115 Bond Stretching 1.18288 Angle Bending 11.63992 Out-of-Plane Bending -0.79345 Stretch-Bend -0.23466 Bond Torsion Rotatable Bonds 1.89843 Ring Bonds -4.12124 Total Torsion -2.22281 Nonbonded vdW Repulsion 24.59596 vdW Attraction -14.65291 Net vdW 9.94304 Electrostatic -2.28377 RMS gradient = 2.45E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #4 16 3 0 1.685 1.665 0.020 0.128 4.735 S2 #2 C1 #4 15 3 0 1.769 1.748 0.021 0.112 3.536 S2 #2 H3 #10 15 71 0 1.341 1.341 0.000 0.000 4.014 N1 #3 C3 #6 40 2 0 1.369 1.370 -0.001 0.001 6.110 N1 #3 H1 #11 40 28 0 1.017 1.018 -0.001 0.001 6.576 N1 #3 H2 #12 40 28 0 1.021 1.018 0.003 0.005 6.576 C1 #4 C2 #5 3 2 1 1.499 1.468 0.031 0.292 4.565 C2 #5 C3 #6 2 2 0 1.348 1.333 0.015 0.140 9.505 C2 #5 C6 #9 2 1 0 1.507 1.482 0.025 0.188 4.539 C3 #6 C4 #7 2 1 0 1.507 1.482 0.025 0.192 4.539 C4 #7 C5 #8 1 1 0 1.519 1.508 0.011 0.036 4.258 C4 #7 H41 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #7 H42 #14 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #8 C6 #9 1 1 0 1.524 1.508 0.016 0.072 4.258 C5 #8 H51 #15 1 5 0 1.098 1.093 0.005 0.008 4.766 C5 #8 H52 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #9 H61 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #9 H62 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.1829 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S2 #2 H3 3 15 71 0 95.277 97.000 -1.723 0.055 0.830 C3 N1 #3 H1 2 40 28 0 114.799 111.053 3.746 0.230 0.767 C3 N1 #3 H2 2 40 28 0 114.275 111.053 3.222 0.171 0.767 H1 N1 #3 H2 28 40 28 0 112.761 109.160 3.601 0.155 0.560 S1 C1 #4 S2 16 3 15 0 117.265 124.329 -7.064 1.126 0.981 S1 C1 #4 C2 16 3 2 1 127.730 124.850 2.880 0.157 0.881 S2 C1 #4 C2 15 3 2 1 114.991 112.105 2.886 0.189 1.057 C1 C2 #5 C3 3 2 2 1 127.022 111.297 15.725 2.630 0.545 C1 C2 #5 C6 3 2 1 1 122.615 116.104 6.511 0.619 0.698 C3 C2 #5 C6 2 2 1 0 110.354 122.141 -11.787 2.215 0.672 N1 C3 #6 C2 40 2 2 0 130.610 126.830 3.780 0.236 0.773 N1 C3 #6 C4 40 2 1 0 118.096 118.515 -0.419 0.004 0.982 C2 C3 #6 C4 2 2 1 0 111.294 122.141 -10.847 1.865 0.672 C3 C4 #7 C5 2 1 1 0 103.031 109.445 -6.414 0.694 0.736 C3 C4 #7 H41 2 1 5 0 112.421 110.292 2.129 0.062 0.632 C3 C4 #7 H42 2 1 5 0 110.160 110.292 -0.132 0.000 0.632 C5 C4 #7 H41 1 1 5 0 110.876 110.549 0.327 0.001 0.636 C5 C4 #7 H42 1 1 5 0 111.424 110.549 0.875 0.011 0.636 H41 C4 #7 H42 5 1 5 0 108.869 108.836 0.033 0.000 0.516 C4 C5 #8 C6 1 1 1 0 105.318 109.608 -4.290 0.354 0.851 C4 C5 #8 H51 1 1 5 0 109.812 110.549 -0.737 0.008 0.636 C4 C5 #8 H52 1 1 5 0 112.355 110.549 1.806 0.045 0.636 C6 C5 #8 H51 1 1 5 0 109.798 110.549 -0.751 0.008 0.636 C6 C5 #8 H52 1 1 5 0 112.297 110.549 1.748 0.042 0.636 H51 C5 #8 H52 5 1 5 0 107.265 108.836 -1.571 0.028 0.516 C2 C6 #9 C5 2 1 1 0 103.577 109.445 -5.868 0.578 0.736 C2 C6 #9 H61 2 1 5 0 113.406 110.292 3.114 0.131 0.632 C2 C6 #9 H62 2 1 5 0 110.357 110.292 0.065 0.000 0.632 C5 C6 #9 H61 1 1 5 0 109.264 110.549 -1.285 0.023 0.636 C5 C6 #9 H62 1 1 5 0 110.887 110.549 0.338 0.002 0.636 H61 C6 #9 H62 5 1 5 0 109.250 108.836 0.414 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 11.6399 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S2 #2 H3 3 15 71 0 95.277 -1.723 0.021 -0.014 0.150 C3 N1 #3 H1 2 40 28 0 114.799 3.746 -0.001 -0.005 0.342 H1 N1 #3 C3 28 40 2 0 114.799 3.746 -0.001 -0.002 0.156 C3 N1 #3 H2 2 40 28 0 114.275 3.222 -0.001 -0.004 0.342 H2 N1 #3 C3 28 40 2 0 114.275 3.222 0.003 0.004 0.156 H1 N1 #3 H2 28 40 28 0 112.761 3.601 -0.001 -0.001 0.094 H2 N1 #3 H1 28 40 28 0 112.761 3.601 0.003 0.003 0.094 S1 C1 #4 S2 16 3 15 0 117.265 -7.064 0.020 -0.175 0.500 S2 C1 #4 S1 15 3 16 0 117.265 -7.064 0.021 -0.190 0.500 S1 C1 #4 C2 16 3 2 1 127.730 2.880 0.020 0.071 0.500 C2 C1 #4 S1 2 3 16 1 127.730 2.880 0.031 0.067 0.300 S2 C1 #4 C2 15 3 2 1 114.991 2.886 0.021 0.078 0.500 C2 C1 #4 S2 2 3 15 1 114.991 2.886 0.031 0.067 0.300 C1 C2 #5 C3 3 2 2 2 127.022 15.725 0.031 0.136 0.112 C3 C2 #5 C1 2 2 3 2 127.022 15.725 0.015 0.089 0.155 C1 C2 #5 C6 3 2 1 2 122.615 6.511 0.031 0.147 0.292 C6 C2 #5 C1 1 2 3 2 122.615 6.511 0.025 0.098 0.244 C3 C2 #5 C6 2 2 1 0 110.354 -11.787 0.015 -0.089 0.207 C6 C2 #5 C3 1 2 2 0 110.354 -11.787 0.025 -0.148 0.203 N1 C3 #6 C2 40 2 2 0 130.610 3.780 -0.001 -0.005 0.390 C2 C3 #6 N1 2 2 40 0 130.610 3.780 0.015 0.040 0.289 N1 C3 #6 C4 40 2 1 0 118.096 -0.419 -0.001 0.000 0.300 C4 C3 #6 N1 1 2 40 0 118.096 -0.419 0.025 -0.008 0.300 C2 C3 #6 C4 2 2 1 0 111.294 -10.847 0.015 -0.082 0.207 C4 C3 #6 C2 1 2 2 0 111.294 -10.847 0.025 -0.137 0.203 C3 C4 #7 C5 2 1 1 0 103.031 -6.414 0.025 -0.079 0.197 C5 C4 #7 C3 1 1 2 0 103.031 -6.414 0.011 -0.024 0.136 C3 C4 #7 H41 2 1 5 0 112.421 2.129 0.025 0.031 0.234 H41 C4 #7 C3 5 1 2 0 112.421 2.129 0.002 0.001 0.088 C3 C4 #7 H42 2 1 5 0 110.160 -0.132 0.025 -0.002 0.234 H42 C4 #7 C3 5 1 2 0 110.160 -0.132 0.003 0.000 0.088 C5 C4 #7 H41 1 1 5 0 110.876 0.327 0.011 0.002 0.227 H41 C4 #7 C5 5 1 1 0 110.876 0.327 0.002 0.000 0.070 C5 C4 #7 H42 1 1 5 0 111.424 0.875 0.011 0.005 0.227 H42 C4 #7 C5 5 1 1 0 111.424 0.875 0.003 0.000 0.070 H41 C4 #7 H42 5 1 5 0 108.869 0.033 0.002 0.000 0.115 H42 C4 #7 H41 5 1 5 0 108.869 0.033 0.003 0.000 0.115 C4 C5 #8 C6 1 1 1 0 105.318 -4.290 0.011 -0.024 0.206 C6 C5 #8 C4 1 1 1 0 105.318 -4.290 0.016 -0.035 0.206 C4 C5 #8 H51 1 1 5 0 109.812 -0.737 0.011 -0.005 0.227 H51 C5 #8 C4 5 1 1 0 109.812 -0.737 0.005 -0.001 0.070 C4 C5 #8 H52 1 1 5 0 112.355 1.806 0.011 0.011 0.227 H52 C5 #8 C4 5 1 1 0 112.355 1.806 0.002 0.001 0.070 C6 C5 #8 H51 1 1 5 0 109.798 -0.751 0.016 -0.007 0.227 H51 C5 #8 C6 5 1 1 0 109.798 -0.751 0.005 -0.001 0.070 C6 C5 #8 H52 1 1 5 0 112.297 1.748 0.016 0.016 0.227 H52 C5 #8 C6 5 1 1 0 112.297 1.748 0.002 0.000 0.070 H51 C5 #8 H52 5 1 5 0 107.265 -1.571 0.005 -0.002 0.115 H52 C5 #8 H51 5 1 5 0 107.265 -1.571 0.002 -0.001 0.115 C2 C6 #9 C5 2 1 1 0 103.577 -5.868 0.025 -0.071 0.197 C5 C6 #9 C2 1 1 2 0 103.577 -5.868 0.016 -0.031 0.136 C2 C6 #9 H61 2 1 5 0 113.406 3.114 0.025 0.045 0.234 H61 C6 #9 C2 5 1 2 0 113.406 3.114 0.001 0.001 0.088 C2 C6 #9 H62 2 1 5 0 110.357 0.065 0.025 0.001 0.234 H62 C6 #9 C2 5 1 2 0 110.357 0.065 0.003 0.000 0.088 C5 C6 #9 H61 1 1 5 0 109.264 -1.285 0.016 -0.011 0.227 H61 C6 #9 C5 5 1 1 0 109.264 -1.285 0.001 0.000 0.070 C5 C6 #9 H62 1 1 5 0 110.887 0.338 0.016 0.003 0.227 H62 C6 #9 C5 5 1 1 0 110.887 0.338 0.003 0.000 0.070 H61 C6 #9 H62 5 1 5 0 109.250 0.414 0.001 0.000 0.115 H62 C6 #9 H61 5 1 5 0 109.250 0.414 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2347 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N1 H1 H2 #12 2 40 28 28 42.208 -0.273 -0.007 C3 N1 H2 H1 #11 2 40 28 28 -41.992 -0.271 -0.007 H1 N1 H2 C3 #6 28 40 28 2 41.405 -0.263 -0.007 S1 C1 S2 C2 #5 16 3 15 2 1.144 0.004 0.130 S1 C1 C2 S2 #2 16 3 2 15 -1.286 0.005 0.130 S2 C1 C2 S1 #1 15 3 2 16 1.122 0.004 0.130 C1 C2 C3 C6 #9 3 2 2 1 -1.009 0.001 0.026 C1 C2 C6 C3 #6 3 2 1 2 0.957 0.001 0.026 C3 C2 C6 C1 #4 2 2 1 3 -0.859 0.000 0.026 N1 C3 C2 C4 #7 40 2 2 1 0.216 0.000 0.020 N1 C3 C4 C2 #5 40 2 1 2 -0.186 0.000 0.020 C2 C3 C4 N1 #3 2 2 1 40 0.176 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.7934 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 S2 #2 H3 16 3 15 71 0 1.476 0.001 0.000 1.423 0.000 S1 C1 #4 C2 #5 C3 16 3 2 2 1 -0.292 0.000 0.000 2.500 0.000 S1 C1 #4 C2 #5 C6 16 3 2 1 1 178.510 0.002 0.000 2.500 0.000 S2 C1 #4 C2 #5 C3 15 3 2 2 1 -178.873 0.001 0.000 2.500 0.000 S2 C1 #4 C2 #5 C6 15 3 2 1 1 -0.072 0.000 0.000 2.500 0.000 N1 C3 #6 C2 #5 C1 40 2 2 3 0 -1.957 0.014 0.000 12.000 0.000 N1 C3 #6 C2 #5 C6 40 2 2 1 0 179.119 0.003 0.000 12.000 0.000 N1 C3 #6 C4 #7 C5 40 2 1 1 0 -163.905 0.000 0.000 0.000 0.000 N1 C3 #6 C4 #7 H41 40 2 1 5 0 -44.488 0.000 0.000 0.000 0.000 N1 C3 #6 C4 #7 H42 40 2 1 5 0 77.124 0.000 0.000 0.000 0.000 C1 C2 #5 C3 #6 C4 3 2 2 1 0 177.811 0.018 0.000 12.000 0.000 C1 C2 #5 C6 #9 C5 3 2 1 1 2 166.488 0.000 0.000 0.000 0.000 C1 C2 #5 C6 #9 H61 3 2 1 5 2 48.169 -0.010 0.000 0.000 -0.108 C1 C2 #5 C6 #9 H62 3 2 1 5 2 -74.773 -0.015 0.000 0.000 -0.108 C2 C1 #4 S2 #2 H3 2 3 15 71 2 -179.786 0.000 0.000 1.423 0.000 C2 C3 #6 N1 #3 H1 2 2 40 28 0 147.397 0.789 0.000 3.756 -0.530 C2 C3 #6 N1 #3 H2 2 2 40 28 0 14.873 -0.206 0.000 3.756 -0.530 C2 C3 #6 C4 #7 C5 2 2 1 1 5 16.294 -0.539 0.000 0.000 -0.650 C2 C3 #6 C4 #7 H41 2 2 1 5 0 135.712 -0.578 0.501 -0.410 -0.535 C2 C3 #6 C4 #7 H42 2 2 1 5 0 -102.676 -0.627 0.501 -0.410 -0.535 C2 C6 #9 C5 #8 C4 2 1 1 1 5 23.949 1.043 0.200 -0.800 1.500 C2 C6 #9 C5 #8 H51 2 1 1 5 0 -94.222 -0.172 0.321 -0.411 0.144 C2 C6 #9 C5 #8 H52 2 1 1 5 0 146.533 -0.013 0.321 -0.411 0.144 C3 C2 #5 C6 #9 C5 2 2 1 1 5 -14.533 -0.560 0.000 0.000 -0.650 C3 C2 #5 C6 #9 H61 2 2 1 5 0 -132.851 -0.617 0.501 -0.410 -0.535 C3 C2 #5 C6 #9 H62 2 2 1 5 0 104.206 -0.645 0.501 -0.410 -0.535 C3 C4 #7 C5 #8 C6 2 1 1 1 5 -24.390 1.022 0.200 -0.800 1.500 C3 C4 #7 C5 #8 H51 2 1 1 5 0 93.772 -0.173 0.321 -0.411 0.144 C3 C4 #7 C5 #8 H52 2 1 1 5 0 -146.937 -0.013 0.321 -0.411 0.144 C4 C3 #6 N1 #3 H1 1 2 40 28 0 -32.358 1.060 0.000 3.700 0.000 C4 C3 #6 N1 #3 H2 1 2 40 28 0 -164.883 0.252 0.000 3.700 0.000 C4 C3 #6 C2 #5 C6 1 2 2 1 5 -1.112 0.005 0.000 12.000 0.000 C4 C5 #8 C6 #9 H61 1 1 1 5 0 145.101 0.017 0.639 -0.630 0.264 C4 C5 #8 C6 #9 H62 1 1 1 5 0 -94.423 -0.169 0.639 -0.630 0.264 C6 C5 #8 C4 #7 H41 1 1 1 5 0 -144.872 0.017 0.639 -0.630 0.264 C6 C5 #8 C4 #7 H42 1 1 1 5 0 93.697 -0.171 0.639 -0.630 0.264 H41 C4 #7 C5 #8 H51 5 1 1 5 0 -26.711 0.173 0.284 -1.386 0.314 H41 C4 #7 C5 #8 H52 5 1 1 5 0 92.581 -1.069 0.284 -1.386 0.314 H42 C4 #7 C5 #8 H51 5 1 1 5 0 -148.141 -0.192 0.284 -1.386 0.314 H42 C4 #7 C5 #8 H52 5 1 1 5 0 -28.850 0.110 0.284 -1.386 0.314 H51 C5 #8 C6 #9 H61 5 1 1 5 0 26.930 0.166 0.284 -1.386 0.314 H51 C5 #8 C6 #9 H62 5 1 1 5 0 147.406 -0.202 0.284 -1.386 0.314 H52 C5 #8 C6 #9 H61 5 1 1 5 0 -92.315 -1.071 0.284 -1.386 0.314 H52 C5 #8 C6 #9 H62 5 1 1 5 0 28.161 0.131 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -2.2228 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 9.558 9.943 24.596 -14.653 -2.284 1.898 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 S1 #1 3.234 2.120 3.757 -1.637 34.579 4.358 0.119 N1 #3 S2 #2 4.876 -0.076 0.016 -0.092 19.475 4.162 0.130 C1 #4 N1 #3 3.145 0.427 1.027 -0.600 -35.541 3.938 0.070 C3 #6 S1 #1 3.351 1.939 3.564 -1.625 1.063 4.459 0.128 C3 #6 S2 #2 4.066 -0.117 0.260 -0.377 0.742 4.286 0.134 C4 #7 S1 #1 4.837 -0.090 0.032 -0.122 -3.569 4.372 0.118 C4 #7 S2 #2 5.047 -0.063 0.011 -0.074 -2.890 4.180 0.128 C4 #7 C1 #4 3.819 -0.064 0.108 -0.172 4.507 3.961 0.068 C5 #8 S1 #1 5.216 -0.062 0.012 -0.074 0.000 4.372 0.118 C5 #8 S2 #2 4.550 -0.104 0.043 -0.147 0.000 4.180 0.128 C5 #8 N1 #3 3.647 -0.051 0.170 -0.222 0.000 3.914 0.070 C5 #8 C1 #4 3.816 -0.064 0.109 -0.173 0.000 3.961 0.068 C6 #9 S1 #1 4.235 -0.114 0.177 -0.291 -3.052 4.372 0.118 C6 #9 S2 #2 3.077 2.537 4.398 -1.861 -3.534 4.180 0.128 C6 #9 N1 #3 3.693 -0.059 0.145 -0.204 -8.275 3.914 0.070 H3 #10 S1 #1 2.670 -0.015 0.082 -0.098 -6.264 2.912 0.028 H3 #10 C2 #5 3.693 -0.026 0.011 -0.037 -1.483 3.403 0.031 H1 #11 C2 #5 3.260 -0.029 0.054 -0.083 -3.726 3.403 0.031 H1 #11 C4 #7 2.611 0.209 0.497 -0.288 5.173 3.276 0.033 H2 #12 S1 #1 2.454 0.055 0.224 -0.169 -20.159 2.912 0.028 H2 #12 C1 #4 2.838 0.034 0.208 -0.174 23.297 3.299 0.033 H2 #12 C2 #5 2.679 0.243 0.538 -0.295 -4.519 3.403 0.031 H2 #12 C4 #7 3.356 -0.032 0.024 -0.056 4.042 3.276 0.033 H41 #13 N1 #3 2.709 0.386 0.737 -0.351 0.000 3.563 0.030 H41 #13 C2 #5 3.201 0.047 0.195 -0.148 0.000 3.793 0.025 H41 #13 C6 #9 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028 H41 #13 H1 #11 2.700 -0.020 0.032 -0.053 0.000 2.792 0.021 H42 #14 N1 #3 2.891 0.137 0.368 -0.231 0.000 3.563 0.030 H42 #14 C2 #5 2.973 0.205 0.443 -0.239 0.000 3.793 0.025 H42 #14 C6 #9 2.964 0.096 0.295 -0.198 0.000 3.599 0.028 H42 #14 H1 #11 2.719 -0.021 0.030 -0.050 0.000 2.792 0.021 H51 #15 C2 #5 2.914 0.275 0.546 -0.271 0.000 3.793 0.025 H51 #15 C3 #6 2.898 0.298 0.579 -0.281 0.000 3.793 0.025 H51 #15 H41 #13 2.330 0.177 0.385 -0.208 0.000 2.970 0.022 H51 #15 H42 #14 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022 H52 #16 C2 #5 3.302 0.015 0.136 -0.121 0.000 3.793 0.025 H52 #16 C3 #6 3.293 0.017 0.140 -0.123 0.000 3.793 0.025 H52 #16 H41 #13 2.752 -0.015 0.056 -0.071 0.000 2.970 0.022 H52 #16 H42 #14 2.390 0.116 0.293 -0.177 0.000 2.970 0.022 H61 #17 S1 #1 4.556 -0.030 0.012 -0.042 0.000 4.159 0.038 H61 #17 S2 #2 2.856 1.027 1.727 -0.701 0.000 3.929 0.044 H61 #17 C1 #4 2.910 0.160 0.392 -0.232 0.000 3.633 0.027 H61 #17 C3 #6 3.184 0.054 0.208 -0.153 0.000 3.793 0.025 H61 #17 C4 #7 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028 H61 #17 H51 #15 2.307 0.205 0.427 -0.222 0.000 2.970 0.022 H61 #17 H52 #16 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022 H62 #18 S2 #2 3.198 0.194 0.533 -0.339 0.000 3.929 0.044 H62 #18 C1 #4 3.039 0.066 0.242 -0.175 0.000 3.633 0.027 H62 #18 C3 #6 2.974 0.204 0.442 -0.238 0.000 3.793 0.025 H62 #18 C4 #7 2.964 0.096 0.294 -0.198 0.000 3.599 0.028 H62 #18 H42 #14 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022 H62 #18 H51 #15 3.021 -0.021 0.017 -0.039 0.000 2.970 0.022 H62 #18 H52 #16 2.382 0.123 0.304 -0.181 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N-DIMETHYL-CHLOROFORMAMIDINIUM CHLORIDE MONOHYDRATE 981051410 New Structure Name/Conformational Index: DEGLUW ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL N1 #2 NCN+ N2 #3 NCN+ C1 #4 CNN+ C2 #5 CR C3 #6 CR H3 #7 HNN+ H4 #8 HNN+ H21 #9 HC H22 #10 HC H23 #11 HC H31 #12 HC H32 #13 HC H33 #14 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 N1 #2 55 N2 #3 55 C1 #4 57 C2 #5 1 C3 #6 1 H3 #7 36 H4 #8 36 H21 #9 5 H22 #10 5 H23 #11 5 H31 #12 5 H32 #13 5 H33 #14 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 N1 #2 0.500 N2 #3 0.500 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 H3 #7 0.000 H4 #8 0.000 H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H31 #12 0.000 H32 #13 0.000 H33 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.199 N1 #2 -0.754 N2 #3 -0.833 C1 #4 0.908 C2 #5 0.489 C3 #6 0.489 H3 #7 0.450 H4 #8 0.450 H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H31 #12 0.000 H32 #13 0.000 H33 #14 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -57.99964 Bond Stretching 0.43800 Angle Bending 1.60816 Out-of-Plane Bending 0.00000 Stretch-Bend 0.13933 Bond Torsion Rotatable Bonds 0.36140 Ring Bonds 0.00000 Total Torsion 0.36140 Nonbonded vdW Repulsion 16.67795 vdW Attraction -9.15138 Net vdW 7.52657 Electrostatic -68.07310 RMS gradient = 2.49E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #4 12 57 0 1.702 1.694 0.008 0.018 3.714 N1 #2 C1 #4 55 57 0 1.310 1.319 -0.009 0.039 7.227 N1 #2 H3 #7 55 36 0 1.006 1.014 -0.008 0.028 6.744 N1 #2 H4 #8 55 36 0 1.013 1.014 -0.001 0.001 6.744 N2 #3 C1 #4 55 57 0 1.328 1.319 0.009 0.039 7.227 N2 #3 C2 #5 55 1 0 1.471 1.454 0.017 0.095 4.646 N2 #3 C3 #6 55 1 0 1.480 1.454 0.026 0.217 4.646 C2 #5 H21 #9 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #5 H22 #10 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #5 H23 #11 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #6 H31 #12 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #6 H32 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #6 H33 #14 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.4380 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #2 H3 57 55 36 0 123.274 119.499 3.775 0.202 0.663 C1 N1 #2 H4 57 55 36 0 117.616 119.499 -1.883 0.052 0.663 H3 N1 #2 H4 36 55 36 0 119.110 117.729 1.381 0.015 0.355 C1 N2 #3 C2 57 55 1 0 121.154 120.606 0.548 0.005 0.751 C1 N2 #3 C3 57 55 1 0 121.278 120.606 0.672 0.007 0.751 C2 N2 #3 C3 1 55 1 0 117.569 119.946 -2.377 0.120 0.951 CL1 C1 #4 N1 12 57 55 0 113.010 118.327 -5.317 0.680 1.058 CL1 C1 #4 N2 12 57 55 0 121.052 118.327 2.725 0.169 1.058 N1 C1 #4 N2 55 57 55 0 125.938 126.476 -0.538 0.005 0.855 N2 C2 #5 H21 55 1 5 0 109.273 108.507 0.766 0.011 0.861 N2 C2 #5 H22 55 1 5 0 109.274 108.507 0.767 0.011 0.861 N2 C2 #5 H23 55 1 5 0 111.234 108.507 2.727 0.138 0.861 H21 C2 #5 H22 5 1 5 0 109.870 108.836 1.034 0.012 0.516 H21 C2 #5 H23 5 1 5 0 108.586 108.836 -0.250 0.001 0.516 H22 C2 #5 H23 5 1 5 0 108.588 108.836 -0.248 0.001 0.516 N2 C3 #6 H31 55 1 5 0 109.543 108.507 1.036 0.020 0.861 N2 C3 #6 H32 55 1 5 0 110.758 108.507 2.251 0.094 0.861 N2 C3 #6 H33 55 1 5 0 109.546 108.507 1.039 0.020 0.861 H31 C3 #6 H32 5 1 5 0 108.180 108.836 -0.656 0.005 0.516 H31 C3 #6 H33 5 1 5 0 110.618 108.836 1.782 0.035 0.516 H32 C3 #6 H33 5 1 5 0 108.179 108.836 -0.657 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 1.6082 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #2 H3 57 55 36 0 123.274 3.775 -0.009 -0.007 0.080 H3 N1 #2 C1 36 55 57 0 123.274 3.775 -0.008 -0.007 0.093 C1 N1 #2 H4 57 55 36 0 117.616 -1.883 -0.009 0.003 0.080 H4 N1 #2 C1 36 55 57 0 117.616 -1.883 -0.001 0.000 0.093 H3 N1 #2 H4 36 55 36 0 119.110 1.381 -0.008 -0.003 0.106 H4 N1 #2 H3 36 55 36 0 119.110 1.381 -0.001 0.000 0.106 C1 N2 #3 C2 57 55 1 0 121.154 0.548 0.009 0.003 0.211 C2 N2 #3 C1 1 55 57 0 121.154 0.548 0.017 0.004 0.166 C1 N2 #3 C3 57 55 1 0 121.278 0.672 0.009 0.003 0.211 C3 N2 #3 C1 1 55 57 0 121.278 0.672 0.026 0.007 0.166 C2 N2 #3 C3 1 55 1 0 117.569 -2.377 0.017 -0.031 0.300 C3 N2 #3 C2 1 55 1 0 117.569 -2.377 0.026 -0.047 0.300 CL1 C1 #4 N1 12 57 55 0 113.010 -5.317 0.008 -0.055 0.500 N1 C1 #4 CL1 55 57 12 0 113.010 -5.317 -0.009 0.034 0.300 CL1 C1 #4 N2 12 57 55 0 121.052 2.725 0.008 0.028 0.500 N2 C1 #4 CL1 55 57 12 0 121.052 2.725 0.009 0.018 0.300 N1 C1 #4 N2 55 57 55 0 125.938 -0.538 -0.009 0.001 0.125 N2 C1 #4 N1 55 57 55 0 125.938 -0.538 0.009 -0.001 0.125 N2 C2 #5 H21 55 1 5 0 109.273 0.766 0.017 0.013 0.397 H21 C2 #5 N2 5 1 55 0 109.273 0.766 0.001 0.000 0.030 N2 C2 #5 H22 55 1 5 0 109.274 0.767 0.017 0.013 0.397 H22 C2 #5 N2 5 1 55 0 109.274 0.767 0.001 0.000 0.030 N2 C2 #5 H23 55 1 5 0 111.234 2.727 0.017 0.047 0.397 H23 C2 #5 N2 5 1 55 0 111.234 2.727 0.000 0.000 0.030 H21 C2 #5 H22 5 1 5 0 109.870 1.034 0.001 0.000 0.115 H22 C2 #5 H21 5 1 5 0 109.870 1.034 0.001 0.000 0.115 H21 C2 #5 H23 5 1 5 0 108.586 -0.250 0.001 0.000 0.115 H23 C2 #5 H21 5 1 5 0 108.586 -0.250 0.000 0.000 0.115 H22 C2 #5 H23 5 1 5 0 108.588 -0.248 0.001 0.000 0.115 H23 C2 #5 H22 5 1 5 0 108.588 -0.248 0.000 0.000 0.115 N2 C3 #6 H31 55 1 5 0 109.543 1.036 0.026 0.027 0.397 H31 C3 #6 N2 5 1 55 0 109.543 1.036 0.001 0.000 0.030 N2 C3 #6 H32 55 1 5 0 110.758 2.251 0.026 0.059 0.397 H32 C3 #6 N2 5 1 55 0 110.758 2.251 0.001 0.000 0.030 N2 C3 #6 H33 55 1 5 0 109.546 1.039 0.026 0.027 0.397 H33 C3 #6 N2 5 1 55 0 109.546 1.039 0.001 0.000 0.030 H31 C3 #6 H32 5 1 5 0 108.180 -0.656 0.001 0.000 0.115 H32 C3 #6 H31 5 1 5 0 108.180 -0.656 0.001 0.000 0.115 H31 C3 #6 H33 5 1 5 0 110.618 1.782 0.001 0.001 0.115 H33 C3 #6 H31 5 1 5 0 110.618 1.782 0.001 0.001 0.115 H32 C3 #6 H33 5 1 5 0 108.179 -0.657 0.001 0.000 0.115 H33 C3 #6 H32 5 1 5 0 108.179 -0.657 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1393 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 H3 H4 #8 57 55 36 36 0.000 0.000 0.020 C1 N1 H4 H3 #7 57 55 36 36 0.000 0.000 0.020 H3 N1 H4 C1 #4 36 55 36 57 0.000 0.000 0.020 C1 N2 C2 C3 #6 57 55 1 1 0.000 0.000 0.020 C1 N2 C3 C2 #5 57 55 1 1 0.000 0.000 0.020 C2 N2 C3 C1 #4 1 55 1 57 0.000 0.000 0.020 CL1 C1 N1 N2 #3 12 57 55 55 0.000 0.000 0.080 CL1 C1 N2 N1 #2 12 57 55 55 0.000 0.000 0.080 N1 C1 N2 CL1 #1 55 57 55 12 0.000 0.000 0.080 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #4 N1 #2 H3 12 57 55 36 0 179.998 0.000 0.000 10.000 0.000 CL1 C1 #4 N1 #2 H4 12 57 55 36 0 0.004 0.000 0.000 10.000 0.000 CL1 C1 #4 N2 #3 C2 12 57 55 1 0 -180.000 0.000 0.000 10.000 0.000 CL1 C1 #4 N2 #3 C3 12 57 55 1 0 -0.006 0.000 0.000 10.000 0.000 N1 C1 #4 N2 #3 C2 55 57 55 1 0 0.006 -0.428 -0.428 12.044 0.000 N1 C1 #4 N2 #3 C3 55 57 55 1 0 180.000 0.000 -0.428 12.044 0.000 N2 C1 #4 N1 #2 H3 55 57 55 36 0 -0.007 0.965 0.273 8.025 0.692 N2 C1 #4 N1 #2 H4 55 57 55 36 0 179.999 0.000 0.273 8.025 0.692 C1 N2 #3 C2 #5 H21 57 55 1 5 0 -60.128 -0.044 0.000 -0.058 -0.092 C1 N2 #3 C2 #5 H22 57 55 1 5 0 60.118 -0.044 0.000 -0.058 -0.092 C1 N2 #3 C2 #5 H23 57 55 1 5 0 179.997 0.000 0.000 -0.058 -0.092 C1 N2 #3 C3 #6 H31 57 55 1 5 0 60.755 -0.044 0.000 -0.058 -0.092 C1 N2 #3 C3 #6 H32 57 55 1 5 0 -179.997 0.000 0.000 -0.058 -0.092 C1 N2 #3 C3 #6 H33 57 55 1 5 0 -60.748 -0.044 0.000 -0.058 -0.092 C2 N2 #3 C3 #6 H31 1 55 1 5 0 -119.251 0.000 0.000 0.000 0.000 C2 N2 #3 C3 #6 H32 1 55 1 5 0 -0.003 0.000 0.000 0.000 0.000 C2 N2 #3 C3 #6 H33 1 55 1 5 0 119.246 0.000 0.000 0.000 0.000 C3 N2 #3 C2 #5 H21 1 55 1 5 0 119.878 0.000 0.000 0.000 0.000 C3 N2 #3 C2 #5 H22 1 55 1 5 0 -119.876 0.000 0.000 0.000 0.000 C3 N2 #3 C2 #5 H23 1 55 1 5 0 0.003 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.3614 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -60.185 7.527 16.678 -9.151 -68.073 0.361 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 CL1 #1 4.023 -0.136 0.133 -0.269 -5.956 4.017 0.136 C2 #5 N1 #2 2.865 1.060 1.937 -0.878 -31.553 3.819 0.068 C3 #6 CL1 #1 2.980 2.431 4.307 -1.876 -8.005 4.017 0.136 C3 #6 N1 #2 3.691 -0.065 0.105 -0.171 -24.587 3.819 0.068 H3 #7 N2 #3 2.652 0.071 0.290 -0.219 -34.566 3.146 0.036 H3 #7 C2 #5 2.609 0.212 0.502 -0.290 27.512 3.276 0.033 H4 #8 CL1 #1 2.535 -0.028 0.066 -0.094 -8.627 2.681 0.032 H4 #8 N2 #3 3.231 -0.035 0.026 -0.060 -28.466 3.146 0.036 H21 #9 N1 #2 2.861 0.073 0.278 -0.205 0.000 3.409 0.033 H21 #9 C1 #4 2.745 0.310 0.622 -0.312 0.000 3.563 0.029 H21 #9 C3 #6 3.236 -0.007 0.105 -0.112 0.000 3.599 0.028 H21 #9 H3 #7 2.425 0.014 0.120 -0.106 0.000 2.792 0.021 H22 #10 N1 #2 2.861 0.073 0.278 -0.205 0.000 3.409 0.033 H22 #10 C1 #4 2.745 0.310 0.622 -0.312 0.000 3.563 0.029 H22 #10 C3 #6 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028 H22 #10 H3 #7 2.425 0.014 0.120 -0.106 0.000 2.792 0.021 H23 #11 C1 #4 3.342 -0.023 0.065 -0.087 0.000 3.563 0.029 H23 #11 C3 #6 2.569 0.799 1.295 -0.496 0.000 3.599 0.028 H31 #12 CL1 #1 2.903 0.454 0.972 -0.518 0.000 3.713 0.053 H31 #12 C1 #4 2.763 0.281 0.580 -0.299 0.000 3.563 0.029 H31 #12 C2 #5 3.235 -0.006 0.106 -0.113 0.000 3.599 0.028 H32 #13 CL1 #1 4.069 -0.042 0.016 -0.058 0.000 3.713 0.053 H32 #13 C1 #4 3.346 -0.023 0.064 -0.087 0.000 3.563 0.029 H32 #13 C2 #5 2.564 0.816 1.318 -0.502 0.000 3.599 0.028 H32 #13 H23 #11 2.136 0.563 0.927 -0.363 0.000 2.970 0.022 H33 #14 CL1 #1 2.903 0.454 0.972 -0.518 0.000 3.713 0.053 H33 #14 C1 #4 2.763 0.281 0.580 -0.299 0.000 3.563 0.029 H33 #14 C2 #5 3.235 -0.006 0.106 -0.113 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIOXANE 1,5,13-TRIMETHYL-1-AZONIA-9-AZATETRACYCLO(7.7.1.0-2 981051410 New Structure Name/Conformational Index: DEGRIQ RING 1 HAS 4 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 19 PI PAIR ON SP2-N 18 SUBRING 2 has 6 PI electrons PI PAIR ON SP2-N 19 PI PAIR ON SP2-N 18 SUBRING 3 has 4 PI electrons SUBRING 4 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 4 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CR C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB C13 #13 CR C14 #14 CB C15 #15 CR C16 #16 CR C17 #17 CR N1 #18 NC=C N2 #19 NC=C H1 #20 HC H3 #21 HC H4 #22 HC H61 #23 HC H62 #24 HC H8 #25 HC H10 #26 HC H11 #27 HC H131 #28 HC H132 #29 HC H151 #30 HC H152 #31 HC H161 #32 HC H162 #33 HC H163 #34 HC H171 #35 HC H172 #36 HC H173 #37 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 1 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 C13 #13 1 C14 #14 37 C15 #15 1 C16 #16 1 C17 #17 1 N1 #18 40 N2 #19 40 H1 #20 5 H3 #21 5 H4 #22 5 H61 #23 5 H62 #24 5 H8 #25 5 H10 #26 5 H11 #27 5 H131 #28 5 H132 #29 5 H151 #30 5 H152 #31 5 H161 #32 5 H162 #33 5 H163 #34 5 H171 #35 5 H172 #36 5 H173 #37 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 C17 #17 0.000 N1 #18 0.000 N2 #19 0.000 H1 #20 0.000 H3 #21 0.000 H4 #22 0.000 H61 #23 0.000 H62 #24 0.000 H8 #25 0.000 H10 #26 0.000 H11 #27 0.000 H131 #28 0.000 H132 #29 0.000 H151 #30 0.000 H152 #31 0.000 H161 #32 0.000 H162 #33 0.000 H163 #34 0.000 H171 #35 0.000 H172 #36 0.000 H173 #37 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.150 C2 #2 -0.143 C3 #3 -0.150 C4 #4 -0.150 C5 #5 0.100 C6 #6 0.513 C7 #7 -0.143 C8 #8 -0.150 C9 #9 -0.143 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.100 C13 #13 0.513 C14 #14 -0.143 C15 #15 0.738 C16 #16 0.143 C17 #17 0.143 N1 #18 -0.838 N2 #19 -0.838 H1 #20 0.150 H3 #21 0.150 H4 #22 0.150 H61 #23 0.000 H62 #24 0.000 H8 #25 0.150 H10 #26 0.150 H11 #27 0.150 H131 #28 0.000 H132 #29 0.000 H151 #30 0.000 H152 #31 0.000 H161 #32 0.000 H162 #33 0.000 H163 #34 0.000 H171 #35 0.000 H172 #36 0.000 H173 #37 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -13.92176 Bond Stretching 5.13134 Angle Bending 3.60236 Out-of-Plane Bending -1.62337 Stretch-Bend 0.04889 Bond Torsion Rotatable Bonds -0.36735 Ring Bonds 21.47721 Total Torsion 21.10985 Nonbonded vdW Repulsion 106.38449 vdW Attraction -50.77933 Net vdW 55.60516 Electrostatic -97.79599 RMS gradient = 2.58E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.400 1.374 0.026 0.261 5.573 C1 #1 C14 #14 37 37 0 1.404 1.374 0.030 0.345 5.573 C1 #1 H1 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C2 #2 C3 #3 37 37 0 1.399 1.374 0.025 0.230 5.573 C2 #2 C16 #16 37 1 0 1.500 1.486 0.014 0.067 4.957 C3 #3 C4 #4 37 37 0 1.397 1.374 0.023 0.199 5.573 C3 #3 H3 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #4 C5 #5 37 37 0 1.400 1.374 0.026 0.251 5.573 C4 #4 H4 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 C5 #5 C14 #14 37 37 0 1.407 1.374 0.033 0.406 5.573 C5 #5 N1 #18 37 40 0 1.418 1.398 0.020 0.172 6.168 C6 #6 C7 #7 1 37 0 1.514 1.486 0.028 0.259 4.957 C6 #6 N1 #18 1 40 0 1.475 1.446 0.029 0.279 4.922 C6 #6 H61 #23 1 5 0 1.098 1.093 0.005 0.007 4.766 C6 #6 H62 #24 1 5 0 1.098 1.093 0.005 0.007 4.766 C7 #7 C8 #8 37 37 0 1.404 1.374 0.030 0.347 5.573 C7 #7 C12 #12 37 37 0 1.407 1.374 0.033 0.408 5.573 C8 #8 C9 #9 37 37 0 1.400 1.374 0.026 0.261 5.573 C8 #8 H8 #25 37 5 0 1.088 1.084 0.004 0.006 5.306 C9 #9 C10 #10 37 37 0 1.399 1.374 0.025 0.230 5.573 C9 #9 C17 #17 37 1 0 1.500 1.486 0.014 0.067 4.957 C10 #10 C11 #11 37 37 0 1.397 1.374 0.023 0.200 5.573 C10 #10 H10 #26 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #11 C12 #12 37 37 0 1.400 1.374 0.026 0.250 5.573 C11 #11 H11 #27 37 5 0 1.087 1.084 0.003 0.003 5.306 C12 #12 N2 #19 37 40 0 1.418 1.398 0.020 0.173 6.168 C13 #13 C14 #14 1 37 0 1.514 1.486 0.028 0.258 4.957 C13 #13 N2 #19 1 40 0 1.475 1.446 0.029 0.278 4.922 C13 #13 H131 #28 1 5 0 1.098 1.093 0.005 0.007 4.766 C13 #13 H132 #29 1 5 0 1.098 1.093 0.005 0.007 4.766 C15 #15 N1 #18 1 40 0 1.458 1.446 0.012 0.051 4.922 C15 #15 N2 #19 1 40 0 1.458 1.446 0.012 0.051 4.922 C15 #15 H151 #30 1 5 0 1.099 1.093 0.006 0.014 4.766 C15 #15 H152 #31 1 5 0 1.099 1.093 0.006 0.014 4.766 C16 #16 H161 #32 1 5 0 1.095 1.093 0.002 0.002 4.766 C16 #16 H162 #33 1 5 0 1.095 1.093 0.002 0.001 4.766 C16 #16 H163 #34 1 5 0 1.094 1.093 0.001 0.001 4.766 C17 #17 H171 #35 1 5 0 1.095 1.093 0.002 0.002 4.766 C17 #17 H172 #36 1 5 0 1.095 1.093 0.002 0.001 4.766 C17 #17 H173 #37 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 5.1313 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C14 37 37 37 0 120.736 119.977 0.759 0.008 0.669 C2 C1 #1 H1 37 37 5 0 119.718 120.571 -0.853 0.009 0.563 C14 C1 #1 H1 37 37 5 0 119.544 120.571 -1.027 0.013 0.563 C1 C2 #2 C3 37 37 37 0 119.065 119.977 -0.912 0.012 0.669 C1 C2 #2 C16 37 37 1 0 120.457 120.419 0.038 0.000 0.803 C3 C2 #2 C16 37 37 1 0 120.425 120.419 0.006 0.000 0.803 C2 C3 #3 C4 37 37 37 0 120.457 119.977 0.480 0.003 0.669 C2 C3 #3 H3 37 37 5 0 120.435 120.571 -0.136 0.000 0.563 C4 C3 #3 H3 37 37 5 0 119.107 120.571 -1.464 0.027 0.563 C3 C4 #4 C5 37 37 37 0 120.759 119.977 0.782 0.009 0.669 C3 C4 #4 H4 37 37 5 0 119.538 120.571 -1.033 0.013 0.563 C5 C4 #4 H4 37 37 5 0 119.695 120.571 -0.876 0.010 0.563 C4 C5 #5 C14 37 37 37 0 119.056 119.977 -0.921 0.013 0.669 C4 C5 #5 N1 37 37 40 0 119.665 121.633 -1.968 0.090 1.045 C14 C5 #5 N1 37 37 40 0 121.274 121.633 -0.359 0.003 1.045 C7 C6 #6 N1 37 1 40 0 112.371 109.188 3.183 0.245 1.129 C7 C6 #6 H61 37 1 5 0 107.927 109.491 -1.564 0.034 0.627 C7 C6 #6 H62 37 1 5 0 110.137 109.491 0.646 0.006 0.627 N1 C6 #6 H61 40 1 5 0 107.918 109.870 -1.952 0.061 0.719 N1 C6 #6 H62 40 1 5 0 111.465 109.870 1.595 0.040 0.719 H61 C6 #6 H62 5 1 5 0 106.774 108.836 -2.062 0.049 0.516 C6 C7 #7 C8 1 37 37 0 120.059 120.419 -0.360 0.002 0.803 C6 C7 #7 C12 1 37 37 0 120.024 120.419 -0.395 0.003 0.803 C8 C7 #7 C12 37 37 37 0 119.916 119.977 -0.061 0.000 0.669 C7 C8 #8 C9 37 37 37 0 120.741 119.977 0.764 0.009 0.669 C7 C8 #8 H8 37 37 5 0 119.542 120.571 -1.029 0.013 0.563 C9 C8 #8 H8 37 37 5 0 119.716 120.571 -0.855 0.009 0.563 C8 C9 #9 C10 37 37 37 0 119.058 119.977 -0.919 0.012 0.669 C8 C9 #9 C17 37 37 1 0 120.455 120.419 0.036 0.000 0.803 C10 C9 #9 C17 37 37 1 0 120.430 120.419 0.011 0.000 0.803 C9 C10 #10 C11 37 37 37 0 120.459 119.977 0.482 0.003 0.669 C9 C10 #10 H10 37 37 5 0 120.425 120.571 -0.146 0.000 0.563 C11 C10 #10 H10 37 37 5 0 119.116 120.571 -1.455 0.026 0.563 C10 C11 #11 C12 37 37 37 0 120.768 119.977 0.791 0.009 0.669 C10 C11 #11 H11 37 37 5 0 119.513 120.571 -1.058 0.014 0.563 C12 C11 #11 H11 37 37 5 0 119.715 120.571 -0.856 0.009 0.563 C7 C12 #12 C11 37 37 37 0 119.041 119.977 -0.936 0.013 0.669 C7 C12 #12 N2 37 37 40 0 121.256 121.633 -0.377 0.003 1.045 C11 C12 #12 N2 37 37 40 0 119.692 121.633 -1.941 0.087 1.045 C14 C13 #13 N2 37 1 40 0 112.352 109.188 3.164 0.242 1.129 C14 C13 #13 H131 37 1 5 0 107.936 109.491 -1.555 0.034 0.627 C14 C13 #13 H132 37 1 5 0 110.130 109.491 0.639 0.006 0.627 N2 C13 #13 H131 40 1 5 0 107.931 109.870 -1.939 0.060 0.719 N2 C13 #13 H132 40 1 5 0 111.473 109.870 1.603 0.040 0.719 H131 C13 #13 H132 5 1 5 0 106.772 108.836 -2.064 0.049 0.516 C1 C14 #14 C5 37 37 37 0 119.912 119.977 -0.065 0.000 0.669 C1 C14 #14 C13 37 37 1 0 120.077 120.419 -0.342 0.002 0.803 C5 C14 #14 C13 37 37 1 0 120.009 120.419 -0.410 0.003 0.803 N1 C15 #15 N2 40 1 40 0 109.817 112.005 -2.188 0.126 1.182 N1 C15 #15 H151 40 1 5 0 110.517 109.870 0.647 0.007 0.719 N1 C15 #15 H152 40 1 5 0 110.425 109.870 0.555 0.005 0.719 N2 C15 #15 H151 40 1 5 0 110.439 109.870 0.569 0.005 0.719 N2 C15 #15 H152 40 1 5 0 110.507 109.870 0.637 0.006 0.719 H151 C15 #15 H152 5 1 5 0 105.054 108.836 -3.782 0.166 0.516 C2 C16 #16 H161 37 1 5 0 110.922 109.491 1.431 0.028 0.627 C2 C16 #16 H162 37 1 5 0 110.884 109.491 1.393 0.026 0.627 C2 C16 #16 H163 37 1 5 0 109.990 109.491 0.499 0.003 0.627 H161 C16 #16 H162 5 1 5 0 107.215 108.836 -1.621 0.030 0.516 H161 C16 #16 H163 5 1 5 0 108.867 108.836 0.031 0.000 0.516 H162 C16 #16 H163 5 1 5 0 108.884 108.836 0.048 0.000 0.516 C9 C17 #17 H171 37 1 5 0 110.886 109.491 1.395 0.026 0.627 C9 C17 #17 H172 37 1 5 0 110.921 109.491 1.430 0.028 0.627 C9 C17 #17 H173 37 1 5 0 109.989 109.491 0.498 0.003 0.627 H171 C17 #17 H172 5 1 5 0 107.215 108.836 -1.621 0.030 0.516 H171 C17 #17 H173 5 1 5 0 108.882 108.836 0.046 0.000 0.516 H172 C17 #17 H173 5 1 5 0 108.871 108.836 0.035 0.000 0.516 C5 N1 #18 C6 37 40 1 0 111.492 107.349 4.143 0.305 0.835 C5 N1 #18 C15 37 40 1 0 111.683 107.349 4.334 0.333 0.835 C6 N1 #18 C15 1 40 1 0 110.356 113.703 -3.347 0.267 1.064 C12 N2 #19 C13 37 40 1 0 111.553 107.349 4.204 0.314 0.835 C12 N2 #19 C15 37 40 1 0 111.665 107.349 4.316 0.331 0.835 C13 N2 #19 C15 1 40 1 0 110.360 113.703 -3.343 0.267 1.064 TOTAL ANGLE STRAIN ENERGY = 3.6024 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C14 37 37 37 0 120.736 0.759 0.026 -0.021 -0.411 C14 C1 #1 C2 37 37 37 0 120.736 0.759 0.030 -0.024 -0.411 C2 C1 #1 H1 37 37 5 0 119.718 -0.853 0.026 -0.014 0.250 H1 C1 #1 C2 5 37 37 0 119.718 -0.853 0.004 -0.002 0.279 C14 C1 #1 H1 37 37 5 0 119.544 -1.027 0.030 -0.020 0.250 H1 C1 #1 C14 5 37 37 0 119.544 -1.027 0.004 -0.003 0.279 C1 C2 #2 C3 37 37 37 0 119.065 -0.912 0.026 0.025 -0.411 C3 C2 #2 C1 37 37 37 0 119.065 -0.912 0.025 0.023 -0.411 C1 C2 #2 C16 37 37 1 0 120.457 0.038 0.026 0.001 0.311 C16 C2 #2 C1 1 37 37 0 120.457 0.038 0.014 0.001 0.485 C3 C2 #2 C16 37 37 1 0 120.425 0.006 0.025 0.000 0.311 C16 C2 #2 C3 1 37 37 0 120.425 0.006 0.014 0.000 0.485 C2 C3 #3 C4 37 37 37 0 120.457 0.480 0.025 -0.012 -0.411 C4 C3 #3 C2 37 37 37 0 120.457 0.480 0.023 -0.011 -0.411 C2 C3 #3 H3 37 37 5 0 120.435 -0.136 0.025 -0.002 0.250 H3 C3 #3 C2 5 37 37 0 120.435 -0.136 0.003 0.000 0.279 C4 C3 #3 H3 37 37 5 0 119.107 -1.464 0.023 -0.021 0.250 H3 C3 #3 C4 5 37 37 0 119.107 -1.464 0.003 -0.003 0.279 C3 C4 #4 C5 37 37 37 0 120.759 0.782 0.023 -0.018 -0.411 C5 C4 #4 C3 37 37 37 0 120.759 0.782 0.026 -0.021 -0.411 C3 C4 #4 H4 37 37 5 0 119.538 -1.033 0.023 -0.015 0.250 H4 C4 #4 C3 5 37 37 0 119.538 -1.033 0.003 -0.002 0.279 C5 C4 #4 H4 37 37 5 0 119.695 -0.876 0.026 -0.014 0.250 H4 C4 #4 C5 5 37 37 0 119.695 -0.876 0.003 -0.002 0.279 C4 C5 #5 C14 37 37 37 0 119.056 -0.921 0.026 0.024 -0.411 C14 C5 #5 C4 37 37 37 0 119.056 -0.921 0.033 0.031 -0.411 C4 C5 #5 N1 37 37 40 0 119.665 -1.968 0.026 -0.054 0.429 N1 C5 #5 C4 40 37 37 0 119.665 -1.968 0.020 -0.090 0.901 C14 C5 #5 N1 37 37 40 0 121.274 -0.359 0.033 -0.013 0.429 N1 C5 #5 C14 40 37 37 0 121.274 -0.359 0.020 -0.016 0.901 C7 C6 #6 N1 37 1 40 0 112.371 3.183 0.028 0.066 0.300 N1 C6 #6 C7 40 1 37 0 112.371 3.183 0.029 0.069 0.300 C7 C6 #6 H61 37 1 5 0 107.927 -1.564 0.028 -0.031 0.287 H61 C6 #6 C7 5 1 37 0 107.927 -1.564 0.005 -0.001 0.074 C7 C6 #6 H62 37 1 5 0 110.137 0.646 0.028 0.013 0.287 H62 C6 #6 C7 5 1 37 0 110.137 0.646 0.005 0.001 0.074 N1 C6 #6 H61 40 1 5 0 107.918 -1.952 0.029 -0.047 0.335 H61 C6 #6 N1 5 1 40 0 107.918 -1.952 0.005 -0.001 0.023 N1 C6 #6 H62 40 1 5 0 111.465 1.595 0.029 0.039 0.335 H62 C6 #6 N1 5 1 40 0 111.465 1.595 0.005 0.000 0.023 H61 C6 #6 H62 5 1 5 0 106.774 -2.062 0.005 -0.003 0.115 H62 C6 #6 H61 5 1 5 0 106.774 -2.062 0.005 -0.003 0.115 C6 C7 #7 C8 1 37 37 0 120.059 -0.360 0.028 -0.012 0.485 C8 C7 #7 C6 37 37 1 0 120.059 -0.360 0.030 -0.009 0.311 C6 C7 #7 C12 1 37 37 0 120.024 -0.395 0.028 -0.013 0.485 C12 C7 #7 C6 37 37 1 0 120.024 -0.395 0.033 -0.010 0.311 C8 C7 #7 C12 37 37 37 0 119.916 -0.061 0.030 0.002 -0.411 C12 C7 #7 C8 37 37 37 0 119.916 -0.061 0.033 0.002 -0.411 C7 C8 #8 C9 37 37 37 0 120.741 0.764 0.030 -0.024 -0.411 C9 C8 #8 C7 37 37 37 0 120.741 0.764 0.026 -0.021 -0.411 C7 C8 #8 H8 37 37 5 0 119.542 -1.029 0.030 -0.020 0.250 H8 C8 #8 C7 5 37 37 0 119.542 -1.029 0.004 -0.003 0.279 C9 C8 #8 H8 37 37 5 0 119.716 -0.855 0.026 -0.014 0.250 H8 C8 #8 C9 5 37 37 0 119.716 -0.855 0.004 -0.002 0.279 C8 C9 #9 C10 37 37 37 0 119.058 -0.919 0.026 0.025 -0.411 C10 C9 #9 C8 37 37 37 0 119.058 -0.919 0.025 0.023 -0.411 C8 C9 #9 C17 37 37 1 0 120.455 0.036 0.026 0.001 0.311 C17 C9 #9 C8 1 37 37 0 120.455 0.036 0.014 0.001 0.485 C10 C9 #9 C17 37 37 1 0 120.430 0.011 0.025 0.000 0.311 C17 C9 #9 C10 1 37 37 0 120.430 0.011 0.014 0.000 0.485 C9 C10 #10 C11 37 37 37 0 120.459 0.482 0.025 -0.012 -0.411 C11 C10 #10 C9 37 37 37 0 120.459 0.482 0.023 -0.011 -0.411 C9 C10 #10 H10 37 37 5 0 120.425 -0.146 0.025 -0.002 0.250 H10 C10 #10 C9 5 37 37 0 120.425 -0.146 0.003 0.000 0.279 C11 C10 #10 H10 37 37 5 0 119.116 -1.455 0.023 -0.021 0.250 H10 C10 #10 C11 5 37 37 0 119.116 -1.455 0.003 -0.003 0.279 C10 C11 #11 C12 37 37 37 0 120.768 0.791 0.023 -0.019 -0.411 C12 C11 #11 C10 37 37 37 0 120.768 0.791 0.026 -0.021 -0.411 C10 C11 #11 H11 37 37 5 0 119.513 -1.058 0.023 -0.015 0.250 H11 C11 #11 C10 5 37 37 0 119.513 -1.058 0.003 -0.002 0.279 C12 C11 #11 H11 37 37 5 0 119.715 -0.856 0.026 -0.014 0.250 H11 C11 #11 C12 5 37 37 0 119.715 -0.856 0.003 -0.002 0.279 C7 C12 #12 C11 37 37 37 0 119.041 -0.936 0.033 0.032 -0.411 C11 C12 #12 C7 37 37 37 0 119.041 -0.936 0.026 0.025 -0.411 C7 C12 #12 N2 37 37 40 0 121.256 -0.377 0.033 -0.013 0.429 N2 C12 #12 C7 40 37 37 0 121.256 -0.377 0.020 -0.017 0.901 C11 C12 #12 N2 37 37 40 0 119.692 -1.941 0.026 -0.054 0.429 N2 C12 #12 C11 40 37 37 0 119.692 -1.941 0.020 -0.088 0.901 C14 C13 #13 N2 37 1 40 0 112.352 3.164 0.028 0.066 0.300 N2 C13 #13 C14 40 1 37 0 112.352 3.164 0.029 0.069 0.300 C14 C13 #13 H131 37 1 5 0 107.936 -1.555 0.028 -0.031 0.287 H131 C13 #13 C14 5 1 37 0 107.936 -1.555 0.005 -0.001 0.074 C14 C13 #13 H132 37 1 5 0 110.130 0.639 0.028 0.013 0.287 H132 C13 #13 C14 5 1 37 0 110.130 0.639 0.005 0.001 0.074 N2 C13 #13 H131 40 1 5 0 107.931 -1.939 0.029 -0.047 0.335 H131 C13 #13 N2 5 1 40 0 107.931 -1.939 0.005 -0.001 0.023 N2 C13 #13 H132 40 1 5 0 111.473 1.603 0.029 0.039 0.335 H132 C13 #13 N2 5 1 40 0 111.473 1.603 0.005 0.000 0.023 H131 C13 #13 H132 5 1 5 0 106.772 -2.064 0.005 -0.003 0.115 H132 C13 #13 H131 5 1 5 0 106.772 -2.064 0.005 -0.003 0.115 C1 C14 #14 C5 37 37 37 0 119.912 -0.065 0.030 0.002 -0.411 C5 C14 #14 C1 37 37 37 0 119.912 -0.065 0.033 0.002 -0.411 C1 C14 #14 C13 37 37 1 0 120.077 -0.342 0.030 -0.008 0.311 C13 C14 #14 C1 1 37 37 0 120.077 -0.342 0.028 -0.012 0.485 C5 C14 #14 C13 37 37 1 0 120.009 -0.410 0.033 -0.011 0.311 C13 C14 #14 C5 1 37 37 0 120.009 -0.410 0.028 -0.014 0.485 N1 C15 #15 N2 40 1 40 0 109.817 -2.188 0.012 -0.020 0.300 N2 C15 #15 N1 40 1 40 0 109.817 -2.188 0.012 -0.020 0.300 N1 C15 #15 H151 40 1 5 0 110.517 0.647 0.012 0.007 0.335 H151 C15 #15 N1 5 1 40 0 110.517 0.647 0.006 0.000 0.023 N1 C15 #15 H152 40 1 5 0 110.425 0.555 0.012 0.006 0.335 H152 C15 #15 N1 5 1 40 0 110.425 0.555 0.006 0.000 0.023 N2 C15 #15 H151 40 1 5 0 110.439 0.569 0.012 0.006 0.335 H151 C15 #15 N2 5 1 40 0 110.439 0.569 0.006 0.000 0.023 N2 C15 #15 H152 40 1 5 0 110.507 0.637 0.012 0.006 0.335 H152 C15 #15 N2 5 1 40 0 110.507 0.637 0.006 0.000 0.023 H151 C15 #15 H152 5 1 5 0 105.054 -3.782 0.006 -0.007 0.115 H152 C15 #15 H151 5 1 5 0 105.054 -3.782 0.006 -0.007 0.115 C2 C16 #16 H161 37 1 5 0 110.922 1.431 0.014 0.014 0.287 H161 C16 #16 C2 5 1 37 0 110.922 1.431 0.002 0.001 0.074 C2 C16 #16 H162 37 1 5 0 110.884 1.393 0.014 0.014 0.287 H162 C16 #16 C2 5 1 37 0 110.884 1.393 0.002 0.001 0.074 C2 C16 #16 H163 37 1 5 0 109.990 0.499 0.014 0.005 0.287 H163 C16 #16 C2 5 1 37 0 109.990 0.499 0.001 0.000 0.074 H161 C16 #16 H162 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115 H162 C16 #16 H161 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115 H161 C16 #16 H163 5 1 5 0 108.867 0.031 0.002 0.000 0.115 H163 C16 #16 H161 5 1 5 0 108.867 0.031 0.001 0.000 0.115 H162 C16 #16 H163 5 1 5 0 108.884 0.048 0.002 0.000 0.115 H163 C16 #16 H162 5 1 5 0 108.884 0.048 0.001 0.000 0.115 C9 C17 #17 H171 37 1 5 0 110.886 1.395 0.014 0.014 0.287 H171 C17 #17 C9 5 1 37 0 110.886 1.395 0.002 0.001 0.074 C9 C17 #17 H172 37 1 5 0 110.921 1.430 0.014 0.014 0.287 H172 C17 #17 C9 5 1 37 0 110.921 1.430 0.002 0.001 0.074 C9 C17 #17 H173 37 1 5 0 109.989 0.498 0.014 0.005 0.287 H173 C17 #17 C9 5 1 37 0 109.989 0.498 0.001 0.000 0.074 H171 C17 #17 H172 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115 H172 C17 #17 H171 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115 H171 C17 #17 H173 5 1 5 0 108.882 0.046 0.002 0.000 0.115 H173 C17 #17 H171 5 1 5 0 108.882 0.046 0.001 0.000 0.115 H172 C17 #17 H173 5 1 5 0 108.871 0.035 0.002 0.000 0.115 H173 C17 #17 H172 5 1 5 0 108.871 0.035 0.001 0.000 0.115 C5 N1 #18 C6 37 40 1 0 111.492 4.143 0.020 0.123 0.590 C6 N1 #18 C5 1 40 37 0 111.492 4.143 0.029 0.046 0.153 C5 N1 #18 C15 37 40 1 0 111.683 4.334 0.020 0.129 0.590 C15 N1 #18 C5 1 40 37 0 111.683 4.334 0.012 0.020 0.153 C6 N1 #18 C15 1 40 1 0 110.356 -3.347 0.029 -0.073 0.300 C15 N1 #18 C6 1 40 1 0 110.356 -3.347 0.012 -0.031 0.300 C12 N2 #19 C13 37 40 1 0 111.553 4.204 0.020 0.125 0.590 C13 N2 #19 C12 1 40 37 0 111.553 4.204 0.029 0.047 0.153 C12 N2 #19 C15 37 40 1 0 111.665 4.316 0.020 0.129 0.590 C15 N2 #19 C12 1 40 37 0 111.665 4.316 0.012 0.020 0.153 C13 N2 #19 C15 1 40 1 0 110.360 -3.343 0.029 -0.073 0.300 C15 N2 #19 C13 1 40 1 0 110.360 -3.343 0.012 -0.030 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0489 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C14 H1 #20 37 37 37 5 -0.416 0.000 0.015 C2 C1 H1 C14 #14 37 37 5 37 0.412 0.000 0.015 C14 C1 H1 C2 #2 37 37 5 37 -0.411 0.000 0.015 C1 C2 C3 C16 #16 37 37 37 1 -2.284 0.005 0.040 C1 C2 C16 C3 #3 37 37 1 37 2.316 0.005 0.040 C3 C2 C16 C1 #1 37 37 1 37 -2.316 0.005 0.040 C2 C3 C4 H3 #21 37 37 37 5 -0.133 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 0.133 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 -0.131 0.000 0.015 C3 C4 C5 H4 #22 37 37 37 5 -0.901 0.000 0.015 C3 C4 H4 C5 #5 37 37 5 37 0.890 0.000 0.015 C5 C4 H4 C3 #3 37 37 5 37 -0.892 0.000 0.015 C4 C5 C14 N1 #18 37 37 37 40 0.733 0.001 0.046 C4 C5 N1 C14 #14 37 37 40 37 -0.737 0.001 0.046 C14 C5 N1 C4 #4 37 37 40 37 0.750 0.001 0.046 C6 C7 C8 C12 #12 1 37 37 37 0.341 0.000 0.040 C6 C7 C12 C8 #8 1 37 37 37 -0.341 0.000 0.040 C8 C7 C12 C6 #6 37 37 37 1 0.341 0.000 0.040 C7 C8 C9 H8 #25 37 37 37 5 0.322 0.000 0.015 C7 C8 H8 C9 #9 37 37 5 37 -0.318 0.000 0.015 C9 C8 H8 C7 #7 37 37 5 37 0.318 0.000 0.015 C8 C9 C10 C17 #17 37 37 37 1 2.378 0.005 0.040 C8 C9 C17 C10 #10 37 37 1 37 -2.412 0.005 0.040 C10 C9 C17 C8 #8 37 37 1 37 2.411 0.005 0.040 C9 C10 C11 H10 #26 37 37 37 5 -0.237 0.000 0.015 C9 C10 H10 C11 #11 37 37 5 37 0.237 0.000 0.015 C11 C10 H10 C9 #9 37 37 5 37 -0.234 0.000 0.015 C10 C11 C12 H11 #27 37 37 37 5 -0.611 0.000 0.015 C10 C11 H11 C12 #12 37 37 5 37 0.603 0.000 0.015 C12 C11 H11 C10 #10 37 37 5 37 -0.604 0.000 0.015 C7 C12 C11 N2 #19 37 37 37 40 -1.042 0.001 0.046 C7 C12 N2 C11 #11 37 37 40 37 1.065 0.001 0.046 C11 C12 N2 C7 #7 37 37 40 37 -1.048 0.001 0.046 C1 C14 C5 C13 #13 37 37 37 1 0.552 0.000 0.040 C1 C14 C13 C5 #5 37 37 1 37 -0.553 0.000 0.040 C5 C14 C13 C1 #1 37 37 1 37 0.553 0.000 0.040 C5 N1 C6 C15 #15 37 40 1 1 -50.406 -0.278 -0.005 C5 N1 C15 C6 #6 37 40 1 1 50.497 -0.280 -0.005 C6 N1 C15 C5 #5 1 40 1 37 -49.886 -0.273 -0.005 C12 N2 C13 C15 #15 37 40 1 1 -50.384 -0.278 -0.005 C12 N2 C15 C13 #13 37 40 1 1 50.438 -0.279 -0.005 C13 N2 C15 C12 #12 1 40 1 37 -49.837 -0.272 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.6234 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 -1.076 0.002 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 178.770 0.003 0.000 7.000 0.000 C1 C2 #2 C16 #16 H161 37 37 1 5 0 151.364 0.085 0.000 -0.420 0.391 C1 C2 #2 C16 #16 H162 37 37 1 5 0 32.352 0.051 0.000 -0.420 0.391 C1 C2 #2 C16 #16 H163 37 37 1 5 0 -88.140 -0.243 0.000 -0.420 0.391 C1 C14 #14 C5 #5 C4 37 37 37 37 0 0.760 0.001 0.000 7.000 0.000 C1 C14 #14 C5 #5 N1 37 37 37 40 0 179.902 0.000 0.000 7.000 0.000 C1 C14 #14 C13 #13 N2 37 37 1 40 0 -170.796 0.011 0.000 0.000 0.200 C1 C14 #14 C13 #13 H131 37 37 1 5 0 70.324 -0.345 0.000 -0.420 0.391 C1 C14 #14 C13 #13 H132 37 37 1 5 0 -45.887 -0.166 0.000 -0.420 0.391 C2 C1 #1 C14 #14 C5 37 37 37 37 0 -1.219 0.003 0.000 7.000 0.000 C2 C1 #1 C14 #14 C13 37 37 37 1 0 179.419 0.001 0.000 7.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.646 0.001 0.000 7.000 0.000 C2 C3 #3 C4 #4 H4 37 37 37 5 0 179.610 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C14 37 37 37 37 0 1.366 0.004 0.000 7.000 0.000 C3 C2 #2 C1 #1 H1 37 37 37 5 0 -179.113 0.002 0.000 7.000 0.000 C3 C2 #2 C16 #16 H161 37 37 1 5 0 -31.322 0.068 0.000 -0.420 0.391 C3 C2 #2 C16 #16 H162 37 37 1 5 0 -150.335 0.089 0.000 -0.420 0.391 C3 C2 #2 C16 #16 H163 37 37 1 5 0 89.173 -0.233 0.000 -0.420 0.391 C3 C4 #4 C5 #5 C14 37 37 37 37 0 -0.480 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 N1 37 37 37 40 0 -179.636 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 C16 37 37 37 1 0 -178.426 0.005 0.000 7.000 0.000 C4 C5 #5 C14 #14 C13 37 37 37 1 0 -179.878 0.000 0.000 7.000 0.000 C4 C5 #5 N1 #18 C6 37 37 40 1 0 79.185 4.269 0.000 4.336 0.370 C4 C5 #5 N1 #18 C15 37 37 40 1 0 -156.837 0.791 0.000 4.336 0.370 C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.201 0.001 0.000 7.000 0.000 C5 C14 #14 C1 #1 H1 37 37 37 5 0 179.259 0.001 0.000 7.000 0.000 C5 C14 #14 C13 #13 N2 37 37 1 40 0 9.843 0.187 0.000 0.000 0.200 C5 C14 #14 C13 #13 H131 37 37 1 5 0 -109.037 -0.016 0.000 -0.420 0.391 C5 C14 #14 C13 #13 H132 37 37 1 5 0 134.752 0.124 0.000 -0.420 0.391 C5 N1 #18 C6 #6 C7 37 40 1 37 0 82.895 0.080 0.000 0.000 0.250 C5 N1 #18 C6 #6 H61 37 40 1 5 0 -158.230 0.096 0.000 0.000 0.329 C5 N1 #18 C6 #6 H62 37 40 1 5 0 -41.290 0.073 0.000 0.000 0.329 C5 N1 #18 C15 #15 N2 37 40 1 40 0 -57.120 0.001 0.000 0.000 0.250 C5 N1 #18 C15 #15 H151 37 40 1 5 0 -179.206 0.000 0.000 0.000 0.329 C5 N1 #18 C15 #15 H152 37 40 1 5 0 64.991 0.006 0.000 0.000 0.329 C6 C7 #7 C8 #8 C9 1 37 37 37 0 -179.809 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H8 1 37 37 5 0 0.561 0.001 0.000 7.000 0.000 C6 C7 #7 C12 #12 C11 1 37 37 37 0 -179.270 0.001 0.000 7.000 0.000 C6 C7 #7 C12 #12 N2 1 37 37 40 0 -0.489 0.001 0.000 7.000 0.000 C6 N1 #18 C5 #5 C14 1 40 37 37 0 -99.952 4.484 0.000 4.336 0.370 C6 N1 #18 C15 #15 N2 1 40 1 40 0 67.495 0.010 0.000 0.000 0.250 C6 N1 #18 C15 #15 H151 1 40 1 5 0 -54.591 0.005 0.000 0.000 0.250 C6 N1 #18 C15 #15 H152 1 40 1 5 0 -170.395 0.015 0.000 0.000 0.250 C7 C6 #6 N1 #18 C15 37 1 40 1 0 -41.829 0.052 0.000 0.000 0.250 C7 C8 #8 C9 #9 C10 37 37 37 37 0 -1.015 0.002 0.000 7.000 0.000 C7 C8 #8 C9 #9 C17 37 37 37 1 0 -178.255 0.006 0.000 7.000 0.000 C7 C12 #12 C11 #11 C10 37 37 37 37 0 -0.835 0.001 0.000 7.000 0.000 C7 C12 #12 C11 #11 H11 37 37 37 5 0 179.869 0.000 0.000 7.000 0.000 C7 C12 #12 N2 #19 C13 37 37 40 1 0 -100.052 4.482 0.000 4.336 0.370 C7 C12 #12 N2 #19 C15 37 37 40 1 0 23.963 0.958 0.000 4.336 0.370 C8 C7 #7 C6 #6 N1 37 37 1 40 0 -170.842 0.011 0.000 0.000 0.200 C8 C7 #7 C6 #6 H61 37 37 1 5 0 70.288 -0.345 0.000 -0.420 0.391 C8 C7 #7 C6 #6 H62 37 37 1 5 0 -45.924 -0.166 0.000 -0.420 0.391 C8 C7 #7 C12 #12 C11 37 37 37 37 0 1.123 0.003 0.000 7.000 0.000 C8 C7 #7 C12 #12 N2 37 37 37 40 0 179.905 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 C11 37 37 37 37 0 1.310 0.004 0.000 7.000 0.000 C8 C9 #9 C10 #10 H10 37 37 37 5 0 -178.965 0.002 0.000 7.000 0.000 C8 C9 #9 C17 #17 H171 37 37 1 5 0 -32.358 0.051 0.000 -0.420 0.391 C8 C9 #9 C17 #17 H172 37 37 1 5 0 -151.369 0.085 0.000 -0.420 0.391 C8 C9 #9 C17 #17 H173 37 37 1 5 0 88.132 -0.243 0.000 -0.420 0.391 C9 C8 #8 C7 #7 C12 37 37 37 37 0 -0.203 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 C12 37 37 37 37 0 -0.390 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 H11 37 37 37 5 0 178.908 0.003 0.000 7.000 0.000 C10 C9 #9 C8 #8 H8 37 37 37 5 0 178.615 0.004 0.000 7.000 0.000 C10 C9 #9 C17 #17 H171 37 37 1 5 0 150.440 0.089 0.000 -0.420 0.391 C10 C9 #9 C17 #17 H172 37 37 1 5 0 31.428 0.067 0.000 -0.420 0.391 C10 C9 #9 C17 #17 H173 37 37 1 5 0 -89.070 -0.234 0.000 -0.420 0.391 C10 C11 #11 C12 #12 N2 37 37 37 40 0 -179.635 0.000 0.000 7.000 0.000 C11 C10 #10 C9 #9 C17 37 37 37 1 0 178.551 0.004 0.000 7.000 0.000 C11 C12 #12 N2 #19 C13 37 37 40 1 0 78.722 4.252 0.000 4.336 0.370 C11 C12 #12 N2 #19 C15 37 37 40 1 0 -157.263 0.764 0.000 4.336 0.370 C12 C7 #7 C6 #6 N1 37 37 1 40 0 9.552 0.188 0.000 0.000 0.200 C12 C7 #7 C6 #6 H61 37 37 1 5 0 -109.318 -0.013 0.000 -0.420 0.391 C12 C7 #7 C6 #6 H62 37 37 1 5 0 134.470 0.124 0.000 -0.420 0.391 C12 C7 #7 C8 #8 H8 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000 C12 C11 #11 C10 #10 H10 37 37 37 5 0 179.882 0.000 0.000 7.000 0.000 C12 N2 #19 C13 #13 C14 37 40 1 37 0 82.742 0.079 0.000 0.000 0.250 C12 N2 #19 C13 #13 H131 37 40 1 5 0 -158.375 0.095 0.000 0.000 0.329 C12 N2 #19 C13 #13 H132 37 40 1 5 0 -41.425 0.072 0.000 0.000 0.329 C12 N2 #19 C15 #15 N1 37 40 1 40 0 -57.194 0.001 0.000 0.000 0.250 C12 N2 #19 C15 #15 H151 37 40 1 5 0 64.939 0.005 0.000 0.000 0.329 C12 N2 #19 C15 #15 H152 37 40 1 5 0 -179.255 0.000 0.000 0.000 0.329 C13 C14 #14 C1 #1 H1 1 37 37 5 0 -0.103 0.000 0.000 7.000 0.000 C13 C14 #14 C5 #5 N1 1 37 37 40 0 -0.736 0.001 0.000 7.000 0.000 C13 N2 #19 C15 #15 N1 1 40 1 40 0 67.490 0.009 0.000 0.000 0.250 C13 N2 #19 C15 #15 H151 1 40 1 5 0 -170.378 0.016 0.000 0.000 0.250 C13 N2 #19 C15 #15 H152 1 40 1 5 0 -54.571 0.005 0.000 0.000 0.250 C14 C1 #1 C2 #2 C16 37 37 37 1 0 178.716 0.004 0.000 7.000 0.000 C14 C5 #5 C4 #4 H4 37 37 37 5 0 -179.442 0.001 0.000 7.000 0.000 C14 C5 #5 N1 #18 C15 37 37 40 1 0 24.026 0.961 0.000 4.336 0.370 C14 C13 #13 N2 #19 C15 37 1 40 1 0 -42.005 0.051 0.000 0.000 0.250 C15 N1 #18 C6 #6 H61 1 40 1 5 0 77.046 0.047 0.000 0.000 0.250 C15 N1 #18 C6 #6 H62 1 40 1 5 0 -166.014 0.032 0.000 0.000 0.250 C15 N2 #19 C13 #13 H131 1 40 1 5 0 76.878 0.046 0.000 0.000 0.250 C15 N2 #19 C13 #13 H132 1 40 1 5 0 -166.173 0.031 0.000 0.000 0.250 C16 C2 #2 C1 #1 H1 1 37 37 5 0 -1.763 0.007 0.000 7.000 0.000 C16 C2 #2 C3 #3 H3 1 37 37 5 0 1.419 0.004 0.000 7.000 0.000 C17 C9 #9 C8 #8 H8 1 37 37 5 0 1.375 0.004 0.000 7.000 0.000 C17 C9 #9 C10 #10 H10 1 37 37 5 0 -1.724 0.006 0.000 7.000 0.000 N1 C5 #5 C4 #4 H4 40 37 37 5 0 1.401 0.004 0.000 7.000 0.000 N2 C12 #12 C11 #11 H11 40 37 37 5 0 1.068 0.002 0.000 7.000 0.000 H3 C3 #3 C4 #4 H4 5 37 37 5 0 -0.237 0.000 0.000 7.000 0.000 H10 C10 #10 C11 #11 H11 5 37 37 5 0 -0.820 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 21.1099 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -42.558 55.605 106.384 -50.779 -97.796 -0.367 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.787 4.069 5.955 -1.885 1.975 4.193 0.068 C5 #5 C2 #2 2.822 3.607 5.350 -1.743 -1.245 4.193 0.068 C6 #6 C1 #1 4.533 -0.049 0.017 -0.066 -5.571 4.075 0.067 C6 #6 C3 #3 4.376 -0.057 0.026 -0.083 -5.769 4.075 0.067 C6 #6 C4 #4 3.125 0.765 1.508 -0.743 -6.032 4.075 0.067 C7 #7 C1 #1 4.683 -0.050 0.016 -0.066 1.510 4.193 0.068 C7 #7 C4 #4 4.125 -0.067 0.084 -0.151 1.712 4.193 0.068 C7 #7 C5 #5 3.139 1.084 1.968 -0.884 -1.121 4.193 0.068 C8 #8 C5 #5 4.345 -0.065 0.043 -0.107 -1.133 4.193 0.068 C9 #9 C6 #6 3.821 -0.053 0.150 -0.202 -4.732 4.075 0.067 C10 #10 C6 #6 4.311 -0.060 0.032 -0.092 -5.855 4.075 0.067 C10 #10 C7 #7 2.797 3.924 5.766 -1.841 1.883 4.193 0.068 C11 #11 C5 #5 4.539 -0.056 0.024 -0.081 -1.085 4.193 0.068 C11 #11 C6 #6 3.809 -0.051 0.156 -0.207 -4.962 4.075 0.067 C11 #11 C8 #8 2.787 4.070 5.956 -1.886 1.975 4.193 0.068 C12 #12 C1 #1 4.344 -0.065 0.043 -0.108 -1.134 4.193 0.068 C12 #12 C4 #4 4.543 -0.056 0.024 -0.080 -1.085 4.193 0.068 C12 #12 C5 #5 3.281 0.577 1.242 -0.665 0.997 4.193 0.068 C12 #12 C9 #9 2.822 3.604 5.347 -1.743 -1.245 4.193 0.068 C13 #13 C2 #2 3.821 -0.053 0.150 -0.202 -4.732 4.075 0.067 C13 #13 C3 #3 4.311 -0.060 0.032 -0.092 -5.855 4.075 0.067 C13 #13 C4 #4 3.809 -0.051 0.156 -0.207 -4.962 4.075 0.067 C13 #13 C6 #6 3.657 -0.048 0.172 -0.220 23.535 3.938 0.068 C13 #13 C7 #7 3.338 0.255 0.742 -0.487 -5.408 4.075 0.067 C13 #13 C8 #8 4.535 -0.049 0.017 -0.066 -5.569 4.075 0.067 C13 #13 C10 #10 4.375 -0.057 0.027 -0.084 -5.771 4.075 0.067 C13 #13 C11 #11 3.122 0.775 1.523 -0.748 -6.037 4.075 0.067 C14 #14 C3 #3 2.797 3.923 5.764 -1.841 1.883 4.193 0.068 C14 #14 C6 #6 3.336 0.258 0.746 -0.488 -5.410 4.075 0.067 C14 #14 C7 #7 3.506 0.165 0.599 -0.434 1.923 4.193 0.068 C14 #14 C8 #8 4.683 -0.050 0.016 -0.066 1.510 4.193 0.068 C14 #14 C11 #11 4.118 -0.067 0.085 -0.153 1.715 4.193 0.068 C14 #14 C12 #12 3.138 1.088 1.974 -0.886 -1.121 4.193 0.068 C15 #15 C1 #1 4.129 -0.066 0.056 -0.122 -8.799 4.075 0.067 C15 #15 C4 #4 3.656 -0.013 0.257 -0.270 -7.441 4.075 0.067 C15 #15 C7 #7 2.742 3.534 5.243 -1.709 -9.448 4.075 0.067 C15 #15 C8 #8 4.128 -0.066 0.056 -0.122 -8.801 4.075 0.067 C15 #15 C11 #11 3.657 -0.013 0.256 -0.269 -7.439 4.075 0.067 C15 #15 C14 #14 2.743 3.521 5.226 -1.705 -9.444 4.075 0.067 C16 #16 C4 #4 3.801 -0.050 0.160 -0.209 -1.392 4.075 0.067 C16 #16 C5 #5 4.321 -0.059 0.031 -0.091 1.090 4.075 0.067 C16 #16 C14 #14 3.812 -0.051 0.154 -0.206 -1.328 4.075 0.067 C17 #17 C7 #7 3.812 -0.051 0.154 -0.206 -1.328 4.075 0.067 C17 #17 C11 #11 3.801 -0.050 0.160 -0.209 -1.392 4.075 0.067 C17 #17 C12 #12 4.321 -0.059 0.031 -0.091 1.090 4.075 0.067 N1 #18 C1 #1 3.740 -0.043 0.188 -0.230 8.263 4.055 0.068 N1 #18 C2 #2 4.239 -0.063 0.038 -0.101 9.312 4.055 0.068 N1 #18 C3 #3 3.721 -0.038 0.199 -0.238 8.304 4.055 0.068 N1 #18 C8 #8 3.786 -0.051 0.161 -0.213 8.164 4.055 0.068 N1 #18 C11 #11 4.186 -0.065 0.045 -0.110 9.855 4.055 0.068 N1 #18 C12 #12 2.791 2.871 4.383 -1.512 -7.348 4.055 0.068 N1 #18 C13 #13 2.902 1.263 2.232 -0.969 -36.252 3.914 0.070 N2 #19 C1 #1 3.785 -0.051 0.162 -0.213 8.165 4.055 0.068 N2 #19 C4 #4 4.187 -0.065 0.045 -0.110 9.855 4.055 0.068 N2 #19 C5 #5 2.791 2.875 4.388 -1.513 -7.349 4.055 0.068 N2 #19 C6 #6 2.902 1.263 2.232 -0.969 -36.252 3.914 0.070 N2 #19 C8 #8 3.740 -0.043 0.188 -0.230 8.263 4.055 0.068 N2 #19 C9 #9 4.240 -0.063 0.038 -0.101 9.311 4.055 0.068 N2 #19 C10 #10 3.721 -0.038 0.199 -0.238 8.303 4.055 0.068 H1 #20 C3 #3 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H1 #20 C4 #4 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H1 #20 C5 #5 3.417 -0.007 0.090 -0.097 1.078 3.793 0.025 H1 #20 C13 #13 2.724 0.388 0.729 -0.341 6.904 3.599 0.028 H1 #20 C16 #16 2.722 0.390 0.732 -0.342 1.934 3.599 0.028 H3 #21 C1 #1 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #21 C5 #5 3.408 -0.005 0.093 -0.099 1.080 3.793 0.025 H3 #21 C14 #14 3.885 -0.024 0.018 -0.042 -1.817 3.793 0.025 H3 #21 C16 #16 2.732 0.371 0.706 -0.334 1.927 3.599 0.028 H4 #22 C1 #1 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H4 #22 C2 #2 3.406 -0.005 0.094 -0.099 -1.551 3.793 0.025 H4 #22 C6 #6 3.141 0.015 0.151 -0.136 8.002 3.599 0.028 H4 #22 C14 #14 3.405 -0.005 0.094 -0.099 -1.551 3.793 0.025 H4 #22 N1 #18 2.656 0.502 0.901 -0.398 -11.573 3.563 0.030 H4 #22 H3 #21 2.461 0.064 0.211 -0.146 2.231 2.970 0.022 H61 #23 C4 #4 3.923 -0.023 0.016 -0.039 0.000 3.793 0.025 H61 #23 C5 #5 3.291 0.018 0.142 -0.124 0.000 3.793 0.025 H61 #23 C8 #8 2.870 0.340 0.638 -0.299 0.000 3.793 0.025 H61 #23 C12 #12 3.154 0.068 0.231 -0.163 0.000 3.793 0.025 H61 #23 C15 #15 2.775 0.298 0.601 -0.303 0.000 3.599 0.028 H61 #23 N2 #19 3.519 -0.030 0.035 -0.064 0.000 3.563 0.030 H62 #24 C3 #3 3.950 -0.023 0.015 -0.038 0.000 3.793 0.025 H62 #24 C4 #4 2.802 0.465 0.813 -0.349 0.000 3.793 0.025 H62 #24 C5 #5 2.550 1.321 1.957 -0.636 0.000 3.793 0.025 H62 #24 C8 #8 2.744 0.599 0.997 -0.398 0.000 3.793 0.025 H62 #24 C12 #12 3.323 0.010 0.126 -0.116 0.000 3.793 0.025 H62 #24 C14 #14 3.599 -0.022 0.048 -0.069 0.000 3.793 0.025 H62 #24 C15 #15 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028 H62 #24 N2 #19 3.785 -0.026 0.014 -0.040 0.000 3.563 0.030 H62 #24 H4 #22 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022 H8 #25 C6 #6 2.723 0.388 0.730 -0.342 6.905 3.599 0.028 H8 #25 C10 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H8 #25 C11 #11 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H8 #25 C12 #12 3.417 -0.007 0.090 -0.097 1.078 3.793 0.025 H8 #25 C17 #17 2.722 0.390 0.733 -0.342 1.934 3.599 0.028 H8 #25 H61 #23 2.872 -0.021 0.033 -0.054 0.000 2.970 0.022 H8 #25 H62 #24 2.604 0.008 0.110 -0.102 0.000 2.970 0.022 H10 #26 C7 #7 3.885 -0.024 0.018 -0.042 -1.817 3.793 0.025 H10 #26 C8 #8 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H10 #26 C12 #12 3.408 -0.005 0.093 -0.099 1.080 3.793 0.025 H10 #26 C17 #17 2.732 0.371 0.706 -0.334 1.927 3.599 0.028 H11 #27 C7 #7 3.405 -0.005 0.094 -0.099 -1.551 3.793 0.025 H11 #27 C8 #8 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H11 #27 C9 #9 3.406 -0.005 0.094 -0.099 -1.551 3.793 0.025 H11 #27 C13 #13 3.133 0.017 0.156 -0.139 8.022 3.599 0.028 H11 #27 N2 #19 2.656 0.500 0.898 -0.398 -11.570 3.563 0.030 H11 #27 H10 #26 2.461 0.065 0.211 -0.146 2.231 2.970 0.022 H131 #28 C1 #1 2.871 0.339 0.637 -0.298 0.000 3.793 0.025 H131 #28 C5 #5 3.152 0.069 0.233 -0.164 0.000 3.793 0.025 H131 #28 C11 #11 3.923 -0.023 0.016 -0.039 0.000 3.793 0.025 H131 #28 C12 #12 3.292 0.017 0.141 -0.124 0.000 3.793 0.025 H131 #28 C15 #15 2.774 0.300 0.604 -0.304 0.000 3.599 0.028 H131 #28 N1 #18 3.517 -0.030 0.035 -0.065 0.000 3.563 0.030 H131 #28 H1 #20 2.869 -0.021 0.033 -0.054 0.000 2.970 0.022 H132 #29 C1 #1 2.744 0.599 0.997 -0.398 0.000 3.793 0.025 H132 #29 C5 #5 3.324 0.010 0.126 -0.116 0.000 3.793 0.025 H132 #29 C7 #7 3.603 -0.022 0.047 -0.069 0.000 3.793 0.025 H132 #29 C10 #10 3.949 -0.023 0.015 -0.038 0.000 3.793 0.025 H132 #29 C11 #11 2.798 0.473 0.825 -0.352 0.000 3.793 0.025 H132 #29 C12 #12 2.552 1.310 1.943 -0.633 0.000 3.793 0.025 H132 #29 C15 #15 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028 H132 #29 N1 #18 3.786 -0.026 0.014 -0.040 0.000 3.563 0.030 H132 #29 H1 #20 2.607 0.007 0.108 -0.101 0.000 2.970 0.022 H132 #29 H11 #27 2.657 -0.003 0.086 -0.089 0.000 2.970 0.022 H151 #30 C5 #5 3.334 0.008 0.121 -0.114 0.000 3.793 0.025 H151 #30 C6 #6 2.622 0.629 1.064 -0.435 0.000 3.599 0.028 H151 #30 C7 #7 2.914 0.276 0.547 -0.272 0.000 3.793 0.025 H151 #30 C11 #11 3.857 -0.024 0.020 -0.044 0.000 3.793 0.025 H151 #30 C12 #12 2.691 0.748 1.199 -0.451 0.000 3.793 0.025 H151 #30 C13 #13 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H151 #30 C14 #14 3.823 -0.024 0.022 -0.047 0.000 3.793 0.025 H151 #30 H61 #23 2.553 0.023 0.139 -0.115 0.000 2.970 0.022 H152 #31 C4 #4 3.853 -0.024 0.020 -0.044 0.000 3.793 0.025 H152 #31 C5 #5 2.692 0.746 1.197 -0.450 0.000 3.793 0.025 H152 #31 C6 #6 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H152 #31 C7 #7 3.822 -0.024 0.022 -0.047 0.000 3.793 0.025 H152 #31 C12 #12 3.334 0.008 0.122 -0.114 0.000 3.793 0.025 H152 #31 C13 #13 2.622 0.630 1.066 -0.436 0.000 3.599 0.028 H152 #31 C14 #14 2.916 0.273 0.543 -0.270 0.000 3.793 0.025 H152 #31 H131 #28 2.551 0.024 0.140 -0.116 0.000 2.970 0.022 H161 #32 C1 #1 3.381 -0.001 0.102 -0.104 0.000 3.793 0.025 H161 #32 C3 #3 2.674 0.805 1.275 -0.470 0.000 3.793 0.025 H161 #32 C4 #4 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025 H161 #32 H3 #21 2.487 0.050 0.187 -0.137 0.000 2.970 0.022 H162 #33 C1 #1 2.679 0.788 1.252 -0.464 0.000 3.793 0.025 H162 #33 C3 #3 3.376 0.000 0.104 -0.105 0.000 3.793 0.025 H162 #33 C14 #14 4.060 -0.021 0.010 -0.031 0.000 3.793 0.025 H162 #33 H1 #20 2.483 0.053 0.191 -0.138 0.000 2.970 0.022 H163 #34 C1 #1 3.018 0.160 0.376 -0.216 0.000 3.793 0.025 H163 #34 C3 #3 3.024 0.155 0.369 -0.214 0.000 3.793 0.025 H163 #34 H1 #20 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022 H163 #34 H3 #21 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022 H171 #35 C7 #7 4.061 -0.021 0.010 -0.031 0.000 3.793 0.025 H171 #35 C8 #8 2.679 0.788 1.252 -0.464 0.000 3.793 0.025 H171 #35 C10 #10 3.376 -0.001 0.104 -0.105 0.000 3.793 0.025 H171 #35 H8 #25 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H172 #36 C8 #8 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H172 #36 C10 #10 2.674 0.803 1.273 -0.470 0.000 3.793 0.025 H172 #36 C11 #11 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025 H172 #36 H10 #26 2.487 0.051 0.187 -0.137 0.000 2.970 0.022 H173 #37 C8 #8 3.018 0.160 0.377 -0.217 0.000 3.793 0.025 H173 #37 C10 #10 3.023 0.156 0.370 -0.214 0.000 3.793 0.025 H173 #37 H8 #25 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022 H173 #37 H10 #26 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYLAMMONIUM 1-METHYLCAFFOLIDE 981051410 New Structure Name/Conformational Index: DEKRUG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 14 PI PAIR ON DICOORD N 11 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 CR C2 #3 CONN O2 #4 O=CN N3 #5 NC=O C4 #6 C=ON O4 #7 O=CN C5 #8 CR C6 #9 C=ON O6 #10 O=CN N7 #11 NM C8 #12 C=ON O8 #13 O=CN O9 #14 OC=O H11 #15 HC H12 #16 HC H13 #17 HC H3 #18 HNCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 1 C2 #3 3 O2 #4 7 N3 #5 10 C4 #6 3 O4 #7 7 C5 #8 1 C6 #9 3 O6 #10 7 N7 #11 62 C8 #12 3 O8 #13 7 O9 #14 6 H11 #15 5 H12 #16 5 H13 #17 5 H3 #18 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000 N3 #5 0.000 C4 #6 0.000 O4 #7 0.000 C5 #8 0.000 C6 #9 0.000 O6 #10 0.000 N7 #11 -1.000 C8 #12 0.000 O8 #13 0.000 O9 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H3 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.660 C1 #2 0.300 C2 #3 0.690 O2 #4 -0.570 N3 #5 -0.490 C4 #6 0.569 O4 #7 -0.570 C5 #8 0.702 C6 #9 0.289 O6 #10 -0.570 N7 #11 -0.560 C8 #12 0.500 O8 #13 -0.570 O9 #14 -0.430 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H3 #18 0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -50.14813 Bond Stretching 1.42355 Angle Bending 11.44765 Out-of-Plane Bending -0.39068 Stretch-Bend -0.38121 Bond Torsion Rotatable Bonds -0.99836 Ring Bonds 9.77191 Total Torsion 8.77355 Nonbonded vdW Repulsion 17.69239 vdW Attraction -14.52107 Net vdW 3.17133 Electrostatic -74.19231 RMS gradient = 3.73E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 1 0 1.442 1.436 0.006 0.011 4.664 N1 #1 C2 #3 10 3 0 1.377 1.369 0.008 0.023 5.829 N1 #1 C5 #8 10 1 0 1.456 1.436 0.020 0.125 4.664 C1 #2 H11 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #2 H12 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #2 H13 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #3 O2 #4 3 7 0 1.222 1.222 0.000 0.000 12.950 C2 #3 N3 #5 3 10 0 1.355 1.369 -0.014 0.087 5.829 N3 #5 C4 #6 10 3 0 1.365 1.369 -0.004 0.008 5.829 N3 #5 H3 #18 10 28 0 1.002 1.015 -0.013 0.080 6.663 C4 #6 O4 #7 3 7 0 1.225 1.222 0.003 0.007 12.950 C4 #6 C5 #8 3 1 0 1.542 1.492 0.050 0.671 4.190 C5 #8 C6 #9 1 3 0 1.506 1.492 0.014 0.055 4.190 C5 #8 O9 #14 1 6 0 1.393 1.418 -0.025 0.232 5.047 C6 #9 O6 #10 3 7 0 1.228 1.222 0.006 0.028 12.950 C6 #9 N7 #11 3 62 0 1.326 1.322 0.004 0.007 7.568 N7 #11 C8 #12 62 3 0 1.330 1.322 0.008 0.034 7.568 C8 #12 O8 #13 3 7 0 1.224 1.222 0.002 0.005 12.950 C8 #12 O9 #14 3 6 0 1.366 1.355 0.011 0.048 5.801 TOTAL BOND STRAIN ENERGY = 1.4236 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C2 1 10 3 0 123.872 119.600 4.272 0.319 0.821 C1 N1 #1 C5 1 10 1 0 121.791 117.909 3.882 0.359 1.117 C2 N1 #1 C5 3 10 1 0 111.104 119.600 -8.496 1.376 0.821 N1 C1 #2 H11 10 1 5 0 109.917 107.646 2.271 0.082 0.740 N1 C1 #2 H12 10 1 5 0 109.630 107.646 1.984 0.063 0.740 N1 C1 #2 H13 10 1 5 0 109.415 107.646 1.769 0.050 0.740 H11 C1 #2 H12 5 1 5 0 109.302 108.836 0.466 0.002 0.516 H11 C1 #2 H13 5 1 5 0 108.422 108.836 -0.414 0.002 0.516 H12 C1 #2 H13 5 1 5 0 110.138 108.836 1.302 0.019 0.516 N1 C2 #3 O2 10 3 7 0 126.896 127.152 -0.256 0.001 0.907 N1 C2 #3 N3 10 3 10 0 108.998 114.923 -5.925 1.292 1.612 O2 C2 #3 N3 7 3 10 0 124.101 127.152 -3.051 0.189 0.907 C2 N3 #5 C4 3 10 3 0 111.062 120.274 -9.212 1.404 0.709 C2 N3 #5 H3 3 10 28 0 124.430 120.277 4.153 0.211 0.575 C4 N3 #5 H3 3 10 28 0 124.427 120.277 4.150 0.211 0.575 N3 C4 #6 O4 10 3 7 0 123.120 127.152 -4.032 0.332 0.907 N3 C4 #6 C5 10 3 1 0 107.967 112.735 -4.768 0.507 0.984 O4 C4 #6 C5 7 3 1 0 128.912 124.410 4.502 0.404 0.938 N1 C5 #8 C4 10 1 3 0 99.959 102.655 -2.696 0.103 0.634 N1 C5 #8 C6 10 1 3 0 113.827 102.655 11.172 1.599 0.634 N1 C5 #8 O9 10 1 6 0 110.376 108.568 1.808 0.101 1.432 C4 C5 #8 C6 3 1 3 0 112.845 111.746 1.099 0.026 0.974 C4 C5 #8 O9 3 1 6 0 116.477 104.112 12.365 1.617 0.528 C6 C5 #8 O9 3 1 6 0 103.767 104.112 -0.345 0.001 0.528 C5 C6 #9 O6 1 3 7 0 124.575 124.410 0.165 0.001 0.938 C5 C6 #9 N7 1 3 62 0 108.109 111.523 -3.414 0.293 1.119 O6 C6 #9 N7 7 3 62 0 127.280 129.349 -2.069 0.107 1.129 C6 N7 #11 C8 3 62 3 0 108.024 106.821 1.203 0.041 1.318 N7 C8 #12 O8 62 3 7 0 126.236 129.349 -3.113 0.245 1.129 N7 C8 #12 O9 62 3 6 0 113.358 112.542 0.816 0.021 1.421 O8 C8 #12 O9 7 3 6 0 120.394 124.425 -4.031 0.423 1.155 C5 O9 #14 C8 1 6 3 0 106.566 108.055 -1.489 0.045 0.923 TOTAL ANGLE STRAIN ENERGY = 11.4476 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C2 1 10 3 0 123.872 4.272 0.006 -0.001 -0.021 C2 N1 #1 C1 3 10 1 0 123.872 4.272 0.008 0.027 0.340 C1 N1 #1 C5 1 10 1 0 121.791 3.882 0.006 0.003 0.063 C5 N1 #1 C1 1 10 1 0 121.791 3.882 0.020 0.012 0.063 C2 N1 #1 C5 3 10 1 0 111.104 -8.496 0.008 -0.055 0.340 C5 N1 #1 C2 1 10 3 0 111.104 -8.496 0.020 0.009 -0.021 N1 C1 #2 H11 10 1 5 0 109.917 2.271 0.006 0.008 0.261 H11 C1 #2 N1 5 1 10 0 109.917 2.271 0.001 0.000 0.043 N1 C1 #2 H12 10 1 5 0 109.630 1.984 0.006 0.007 0.261 H12 C1 #2 N1 5 1 10 0 109.630 1.984 0.000 0.000 0.043 N1 C1 #2 H13 10 1 5 0 109.415 1.769 0.006 0.007 0.261 H13 C1 #2 N1 5 1 10 0 109.415 1.769 0.000 0.000 0.043 H11 C1 #2 H12 5 1 5 0 109.302 0.466 0.001 0.000 0.115 H12 C1 #2 H11 5 1 5 0 109.302 0.466 0.000 0.000 0.115 H11 C1 #2 H13 5 1 5 0 108.422 -0.414 0.001 0.000 0.115 H13 C1 #2 H11 5 1 5 0 108.422 -0.414 0.000 0.000 0.115 H12 C1 #2 H13 5 1 5 0 110.138 1.302 0.000 0.000 0.115 H13 C1 #2 H12 5 1 5 0 110.138 1.302 0.000 0.000 0.115 N1 C2 #3 O2 10 3 7 0 126.896 -0.256 0.008 -0.002 0.353 O2 C2 #3 N1 7 3 10 0 126.896 -0.256 0.000 0.000 0.771 N1 C2 #3 N3 10 3 10 0 108.998 -5.925 0.008 -0.118 1.050 N3 C2 #3 N1 10 3 10 0 108.998 -5.925 -0.014 0.222 1.050 O2 C2 #3 N3 7 3 10 0 124.101 -3.051 0.000 0.001 0.771 N3 C2 #3 O2 10 3 7 0 124.101 -3.051 -0.014 0.038 0.353 C2 N3 #5 C4 3 10 3 0 111.062 -9.212 -0.014 -0.072 -0.219 C4 N3 #5 C2 3 10 3 0 111.062 -9.212 -0.004 -0.022 -0.219 C2 N3 #5 H3 3 10 28 0 124.430 4.153 -0.014 -0.020 0.137 H3 N3 #5 C2 28 10 3 0 124.430 4.153 -0.013 -0.009 0.066 C4 N3 #5 H3 3 10 28 0 124.427 4.150 -0.004 -0.006 0.137 H3 N3 #5 C4 28 10 3 0 124.427 4.150 -0.013 -0.009 0.066 N3 C4 #6 O4 10 3 7 0 123.120 -4.032 -0.004 0.016 0.353 O4 C4 #6 N3 7 3 10 0 123.120 -4.032 0.003 -0.022 0.771 N3 C4 #6 C5 10 3 1 0 107.967 -4.768 -0.004 0.038 0.732 C5 C4 #6 N3 1 3 10 0 107.967 -4.768 0.050 -0.132 0.223 O4 C4 #6 C5 7 3 1 0 128.912 4.502 0.003 0.027 0.856 C5 C4 #6 O4 1 3 7 0 128.912 4.502 0.050 0.086 0.154 N1 C5 #8 C4 10 1 3 0 99.959 -2.696 0.020 -0.026 0.195 C4 C5 #8 N1 3 1 10 0 99.959 -2.696 0.050 -0.013 0.038 N1 C5 #8 C6 10 1 3 0 113.827 11.172 0.020 0.108 0.195 C6 C5 #8 N1 3 1 10 0 113.827 11.172 0.014 0.015 0.038 N1 C5 #8 O9 10 1 6 0 110.376 1.808 0.020 0.027 0.300 O9 C5 #8 N1 6 1 10 0 110.376 1.808 -0.025 -0.034 0.300 C4 C5 #8 C6 3 1 3 0 112.845 1.099 0.050 0.041 0.300 C6 C5 #8 C4 3 1 3 0 112.845 1.099 0.014 0.011 0.300 C4 C5 #8 O9 3 1 6 0 116.477 12.365 0.050 -0.055 -0.036 O9 C5 #8 C4 6 1 3 0 116.477 12.365 -0.025 -0.350 0.456 C6 C5 #8 O9 3 1 6 0 103.767 -0.345 0.014 0.000 -0.036 O9 C5 #8 C6 6 1 3 0 103.767 -0.345 -0.025 0.010 0.456 C5 C6 #9 O6 1 3 7 0 124.575 0.165 0.014 0.001 0.154 O6 C6 #9 C5 7 3 1 0 124.575 0.165 0.006 0.002 0.856 C5 C6 #9 N7 1 3 62 0 108.109 -3.414 0.014 -0.035 0.300 N7 C6 #9 C5 62 3 1 0 108.109 -3.414 0.004 -0.009 0.300 O6 C6 #9 N7 7 3 62 0 127.280 -2.069 0.006 -0.009 0.300 N7 C6 #9 O6 62 3 7 0 127.280 -2.069 0.004 -0.006 0.300 C6 N7 #11 C8 3 62 3 0 108.024 1.203 0.004 0.003 0.300 C8 N7 #11 C6 3 62 3 0 108.024 1.203 0.008 0.007 0.300 N7 C8 #12 O8 62 3 7 0 126.236 -3.113 0.008 -0.019 0.300 O8 C8 #12 N7 7 3 62 0 126.236 -3.113 0.002 -0.006 0.300 N7 C8 #12 O9 62 3 6 0 113.358 0.816 0.008 0.005 0.300 O9 C8 #12 N7 6 3 62 0 113.358 0.816 0.011 0.007 0.300 O8 C8 #12 O9 7 3 6 0 120.394 -4.031 0.002 -0.014 0.578 O9 C8 #12 O8 6 3 7 0 120.394 -4.031 0.011 -0.054 0.494 C5 O9 #14 C8 1 6 3 0 106.566 -1.489 -0.025 -0.014 -0.153 C8 O9 #14 C5 3 6 1 0 106.566 -1.489 0.011 -0.010 0.252 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3812 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C5 #8 1 10 3 1 -18.684 -0.153 -0.020 C1 N1 C5 C2 #3 1 10 1 3 18.235 -0.146 -0.020 C2 N1 C5 C1 #2 3 10 1 1 -16.565 -0.120 -0.020 N1 C2 O2 N3 #5 10 3 7 10 0.770 0.001 0.113 N1 C2 N3 O2 #4 10 3 10 7 -0.651 0.001 0.113 O2 C2 N3 N1 #1 7 3 10 10 0.743 0.001 0.113 C2 N3 C4 H3 #18 3 10 3 28 2.617 -0.005 -0.030 C2 N3 H3 C4 #6 3 10 28 3 -2.961 -0.006 -0.030 C4 N3 H3 C2 #3 3 10 28 3 2.961 -0.006 -0.030 N3 C4 O4 C5 #8 10 3 7 1 0.247 0.000 0.129 N3 C4 C5 O4 #7 10 3 1 7 -0.218 0.000 0.129 O4 C4 C5 N3 #5 7 3 1 10 0.266 0.000 0.129 C5 C6 O6 N7 #11 1 3 7 62 -1.952 0.011 0.129 C5 C6 N7 O6 #10 1 3 62 7 1.691 0.008 0.129 O6 C6 N7 C5 #8 7 3 62 1 -2.020 0.012 0.129 N7 C8 O8 O9 #14 62 3 7 6 -1.135 0.004 0.130 N7 C8 O9 O8 #13 62 3 6 7 0.997 0.003 0.130 O8 C8 O9 N7 #11 7 3 6 62 -1.061 0.003 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3907 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #3 N3 #5 C4 10 3 10 3 0 -4.794 0.042 0.000 6.000 0.000 N1 C2 #3 N3 #5 H3 10 3 10 28 0 178.379 0.005 0.000 3.495 1.291 N1 C5 #8 C4 #6 N3 10 1 3 10 5 6.397 0.000 0.000 0.000 0.000 N1 C5 #8 C4 #6 O4 10 1 3 7 0 -173.323 0.104 0.338 2.772 2.145 N1 C5 #8 C6 #9 O6 10 1 3 7 0 -54.273 2.142 0.338 2.772 2.145 N1 C5 #8 C6 #9 N7 10 1 3 62 0 123.673 0.574 0.000 0.400 0.300 N1 C5 #8 O9 #14 C8 10 1 6 3 0 -126.425 0.194 0.000 0.000 0.200 C1 N1 #1 C2 #3 O2 1 10 3 7 0 -11.479 -0.201 -0.319 6.294 -0.147 C1 N1 #1 C2 #3 N3 1 10 3 10 0 169.336 0.205 0.000 6.000 0.000 C1 N1 #1 C5 #8 C4 1 10 1 3 0 -169.807 0.021 0.000 0.000 0.300 C1 N1 #1 C5 #8 C6 1 10 1 3 0 -49.245 0.023 0.000 0.000 0.300 C1 N1 #1 C5 #8 O9 1 10 1 6 0 66.957 0.010 0.000 0.000 0.300 C2 N1 #1 C1 #2 H11 3 10 1 5 0 29.480 -1.622 -2.099 1.363 0.021 C2 N1 #1 C1 #2 H12 3 10 1 5 0 149.646 0.215 -2.099 1.363 0.021 C2 N1 #1 C1 #2 H13 3 10 1 5 0 -89.472 0.314 -2.099 1.363 0.021 C2 N1 #1 C5 #8 C4 3 10 1 3 5 -9.405 0.000 0.000 0.000 0.000 C2 N1 #1 C5 #8 C6 3 10 1 3 0 111.157 0.206 3.100 -2.529 1.494 C2 N1 #1 C5 #8 O9 3 10 1 6 0 -132.641 0.894 0.000 0.000 1.000 C2 N3 #5 C4 #6 O4 3 10 3 7 0 178.380 -0.001 0.776 -0.585 -0.145 C2 N3 #5 C4 #6 C5 3 10 3 1 5 -1.360 0.003 0.000 6.000 0.000 O2 C2 #3 N1 #1 C5 7 3 10 1 0 -171.396 0.132 -0.319 6.294 -0.147 O2 C2 #3 N3 #5 C4 7 3 10 3 0 175.992 -0.003 0.776 -0.585 -0.145 O2 C2 #3 N3 #5 H3 7 3 10 28 0 -0.834 0.982 1.435 4.975 -0.454 N3 C2 #3 N1 #1 C5 10 3 10 1 5 9.418 0.161 0.000 6.000 0.000 N3 C4 #6 C5 #8 C6 10 3 1 3 0 -114.871 0.624 0.000 0.400 0.300 N3 C4 #6 C5 #8 O9 10 3 1 6 0 125.239 0.561 0.000 0.400 0.300 C4 C5 #8 C6 #9 O6 3 1 3 7 0 58.757 0.293 0.000 0.400 0.400 C4 C5 #8 C6 #9 N7 3 1 3 62 0 -123.297 0.577 0.000 0.400 0.300 C4 C5 #8 O9 #14 C8 3 1 6 3 0 120.551 0.200 0.000 0.000 0.200 O4 C4 #6 N3 #5 H3 7 3 10 28 0 -4.793 1.020 1.435 4.975 -0.454 O4 C4 #6 C5 #8 C6 7 3 1 3 0 65.408 0.339 0.000 0.400 0.400 O4 C4 #6 C5 #8 O9 7 3 1 6 0 -54.481 0.168 -0.395 0.730 -0.139 C5 N1 #1 C1 #2 H11 1 10 1 5 0 -172.661 0.028 0.000 0.000 0.779 C5 N1 #1 C1 #2 H12 1 10 1 5 0 -52.495 0.030 0.000 0.000 0.779 C5 N1 #1 C1 #2 H13 1 10 1 5 0 68.387 0.037 0.000 0.000 0.779 C5 C4 #6 N3 #5 H3 1 3 10 28 0 175.466 0.055 -0.294 5.805 1.342 C5 C6 #9 N7 #11 C8 1 3 62 3 5 -1.685 0.003 0.000 3.600 0.000 C5 O9 #14 C8 #12 N7 1 6 3 62 5 3.486 0.013 0.000 3.600 0.000 C5 O9 #14 C8 #12 O8 1 6 3 7 0 -177.670 0.009 0.682 7.184 -0.935 C6 C5 #8 O9 #14 C8 3 1 6 3 5 -4.102 0.394 0.000 -0.200 0.400 C6 N7 #11 C8 #12 O8 3 62 3 7 0 -179.807 0.000 0.000 3.600 0.000 C6 N7 #11 C8 #12 O9 3 62 3 6 0 -1.043 0.001 0.000 3.600 0.000 O6 C6 #9 C5 #8 O9 7 3 1 6 0 -174.279 0.003 -0.395 0.730 -0.139 O6 C6 #9 N7 #11 C8 7 3 62 3 0 176.189 0.016 0.000 3.600 0.000 N7 C6 #9 C5 #8 O9 62 3 1 6 5 3.668 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.7736 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -72.019 3.171 17.692 -14.521 -74.192 -0.998 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #4 C1 #2 2.930 0.573 1.229 -0.656 -14.297 3.747 0.067 N3 #5 C1 #2 3.600 -0.041 0.200 -0.241 -10.035 3.914 0.070 C4 #6 C1 #2 3.692 -0.050 0.164 -0.215 11.366 3.961 0.068 C4 #6 O2 #4 3.409 -0.020 0.236 -0.256 -23.355 3.776 0.066 O4 #7 N1 #1 3.499 -0.058 0.150 -0.207 26.406 3.717 0.070 O4 #7 C2 #3 3.406 -0.019 0.238 -0.257 -28.347 3.776 0.066 C5 #8 O2 #4 3.516 -0.053 0.148 -0.202 -27.950 3.747 0.067 C6 #9 C1 #2 3.028 0.816 1.589 -0.773 7.018 3.961 0.068 C6 #9 C2 #3 3.373 0.119 0.520 -0.401 14.511 3.984 0.068 C6 #9 N3 #5 3.408 0.057 0.414 -0.357 -10.200 3.938 0.070 C6 #9 O4 #7 3.181 0.132 0.533 -0.401 -12.699 3.776 0.066 O6 #10 N1 #1 3.001 0.352 0.912 -0.560 30.714 3.717 0.070 O6 #10 C1 #2 3.428 -0.035 0.203 -0.238 -16.334 3.747 0.067 O6 #10 C2 #3 3.580 -0.057 0.129 -0.186 -35.979 3.776 0.066 O6 #10 N3 #5 3.643 -0.069 0.090 -0.159 25.116 3.717 0.070 O6 #10 C4 #6 3.065 0.300 0.809 -0.509 -25.931 3.776 0.066 O6 #10 O4 #7 3.683 -0.069 0.038 -0.108 28.901 3.493 0.076 N7 #11 N1 #1 3.391 0.148 0.584 -0.436 26.758 4.032 0.071 N7 #11 C1 #2 3.693 -0.032 0.221 -0.253 -14.911 4.053 0.069 N7 #11 C2 #3 4.485 -0.054 0.020 -0.074 -28.293 4.073 0.069 N7 #11 N3 #5 4.510 -0.051 0.016 -0.068 19.981 4.032 0.071 N7 #11 C4 #6 3.450 0.120 0.529 -0.409 -22.674 4.073 0.069 N7 #11 O4 #7 3.858 -0.064 0.071 -0.135 27.121 3.889 0.064 C8 #12 N1 #1 3.308 0.152 0.585 -0.433 -24.486 3.938 0.070 C8 #12 C1 #2 3.682 -0.048 0.170 -0.218 13.350 3.961 0.068 C8 #12 C2 #3 4.477 -0.048 0.015 -0.063 25.308 3.984 0.068 C8 #12 N3 #5 4.497 -0.046 0.012 -0.058 -17.893 3.938 0.070 C8 #12 C4 #6 3.399 0.094 0.474 -0.381 20.542 3.984 0.068 C8 #12 O4 #7 3.792 -0.066 0.062 -0.128 -24.633 3.776 0.066 C8 #12 O6 #10 3.343 0.008 0.298 -0.291 -20.922 3.776 0.066 O8 #13 C5 #8 3.376 -0.018 0.245 -0.263 -29.097 3.747 0.067 O8 #13 C6 #9 3.335 0.011 0.306 -0.295 -12.118 3.776 0.066 O9 #14 C1 #2 3.041 0.351 0.900 -0.549 -10.398 3.771 0.068 O9 #14 C2 #3 3.401 -0.010 0.267 -0.276 -21.415 3.799 0.067 O9 #14 N3 #5 3.433 -0.040 0.210 -0.250 15.067 3.742 0.071 O9 #14 O4 #7 3.111 0.015 0.359 -0.344 19.310 3.526 0.076 O9 #14 O6 #10 3.463 -0.076 0.096 -0.171 17.374 3.526 0.076 H11 #15 C2 #3 2.642 0.629 1.059 -0.430 0.000 3.633 0.027 H11 #15 O2 #4 2.617 0.225 0.538 -0.313 0.000 3.280 0.036 H11 #15 C5 #8 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028 H12 #16 C2 #3 3.321 -0.014 0.084 -0.099 0.000 3.633 0.027 H12 #16 C5 #8 2.770 0.306 0.612 -0.306 0.000 3.599 0.028 H12 #16 C6 #9 3.251 -0.004 0.110 -0.113 0.000 3.633 0.027 H12 #16 N7 #11 3.520 -0.020 0.060 -0.080 0.000 3.763 0.026 H12 #16 C8 #12 3.245 -0.003 0.112 -0.115 0.000 3.633 0.027 H12 #16 O9 #14 2.750 0.110 0.353 -0.242 0.000 3.325 0.035 H13 #17 C2 #3 2.994 0.093 0.286 -0.193 0.000 3.633 0.027 H13 #17 O2 #4 3.386 -0.035 0.024 -0.059 0.000 3.280 0.036 H13 #17 C5 #8 2.876 0.170 0.411 -0.241 0.000 3.599 0.028 H13 #17 C6 #9 2.820 0.265 0.549 -0.284 0.000 3.633 0.027 H13 #17 O6 #10 2.890 0.009 0.173 -0.165 0.000 3.280 0.036 H13 #17 N7 #11 3.537 -0.021 0.057 -0.078 0.000 3.763 0.026 H13 #17 C8 #12 3.899 -0.024 0.011 -0.035 0.000 3.633 0.027 H13 #17 O9 #14 3.573 -0.030 0.014 -0.044 0.000 3.325 0.035 H3 #18 C5 #8 3.323 -0.033 0.028 -0.060 19.181 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 8-CARBAMOYL-3-(2-CHLOROETHYL)-IMIDAZO(5,1-D)-1,2,3,5-TETRAZ 981051410 New Structure Name/Conformational Index: DEMBIG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=N N2 #2 N=N N3 #3 NC=O C4 #4 CONN N5 #5 NPYL C6 #6 C5A N7 #7 N5B C8 #8 C5B C810 #9 C5A C31 #10 CR C32 #11 CR CL1 #12 CL O4 #13 O=CN C81 #14 C=ON N82 #15 NC=O O82 #16 O=CN H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HNCO H7 #23 HNCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 N2 #2 9 N3 #3 10 C4 #4 3 N5 #5 39 C6 #6 63 N7 #7 66 C8 #8 64 C810 #9 63 C31 #10 1 C32 #11 1 CL1 #12 12 O4 #13 7 C81 #14 3 N82 #15 10 O82 #16 7 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 28 H7 #23 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C4 #4 0.000 N5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 C810 #9 0.000 C31 #10 0.000 C32 #11 0.000 CL1 #12 0.000 O4 #13 0.000 C81 #14 0.000 N82 #15 0.000 O82 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.126 N2 #2 -0.062 N3 #3 -0.298 C4 #4 0.639 N5 #5 0.294 C6 #6 0.037 N7 #7 -0.565 C8 #8 0.141 C810 #9 -0.026 C31 #10 0.300 C32 #11 0.290 CL1 #12 -0.290 O4 #13 -0.570 C81 #14 0.716 N82 #15 -0.800 O82 #16 -0.570 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.150 H6 #22 0.370 H7 #23 0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 23.79652 Bond Stretching 1.34718 Angle Bending 12.62999 Out-of-Plane Bending -0.02063 Stretch-Bend 0.96415 Bond Torsion Rotatable Bonds -1.50981 Ring Bonds -0.45700 Total Torsion -1.96681 Nonbonded vdW Repulsion 41.44526 vdW Attraction -23.72494 Net vdW 17.72032 Electrostatic -6.87767 RMS gradient = 3.57E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 9 9 0 1.252 1.243 0.009 0.045 7.256 N1 #1 C810 #9 9 63 1 1.350 1.345 0.005 0.013 6.824 N2 #2 N3 #3 9 10 0 1.377 1.347 0.030 0.266 4.480 N3 #3 C4 #4 10 3 0 1.383 1.369 0.014 0.082 5.829 N3 #3 C31 #10 10 1 0 1.458 1.436 0.022 0.157 4.664 C4 #4 N5 #5 3 39 1 1.379 1.375 0.004 0.007 5.978 C4 #4 O4 #13 3 7 0 1.222 1.222 0.000 0.000 12.950 N5 #5 C6 #6 39 63 0 1.366 1.364 0.002 0.002 6.301 N5 #5 C810 #9 39 63 0 1.366 1.364 0.002 0.002 6.301 C6 #6 N7 #7 63 66 0 1.313 1.313 0.000 0.000 8.326 C6 #6 H5 #21 63 5 0 1.083 1.080 0.003 0.004 5.531 N7 #7 C8 #8 66 64 0 1.390 1.369 0.021 0.136 4.456 C8 #8 C810 #9 64 63 0 1.387 1.377 0.010 0.051 7.118 C8 #8 C81 #14 64 3 1 1.464 1.431 0.033 0.395 5.288 C31 #10 C32 #11 1 1 0 1.527 1.508 0.019 0.112 4.258 C31 #10 H1 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C31 #10 H2 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C32 #11 CL1 #12 1 12 0 1.782 1.773 0.009 0.016 2.974 C32 #11 H3 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C32 #11 H4 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C81 #14 N82 #15 3 10 0 1.369 1.369 0.000 0.000 5.829 C81 #14 O82 #16 3 7 0 1.227 1.222 0.005 0.025 12.950 N82 #15 H6 #22 10 28 0 1.010 1.015 -0.005 0.011 6.663 N82 #15 H7 #23 10 28 0 1.010 1.015 -0.005 0.012 6.663 TOTAL BOND STRAIN ENERGY = 1.3472 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C810 9 9 63 1 120.695 112.325 8.370 1.909 1.320 N1 N2 #2 N3 9 9 10 0 120.232 109.154 11.078 3.768 1.518 N2 N3 #3 C4 9 10 3 0 124.786 116.443 8.343 1.687 1.174 N2 N3 #3 C31 9 10 1 0 115.994 117.005 -1.011 0.026 1.132 C4 N3 #3 C31 3 10 1 0 119.201 119.600 -0.399 0.003 0.821 N3 C4 #4 N5 10 3 39 1 111.052 104.419 6.633 1.319 1.434 N3 C4 #4 O4 10 3 7 0 128.448 127.152 1.296 0.033 0.907 N5 C4 #4 O4 39 3 7 1 120.499 116.727 3.772 0.411 1.352 C4 N5 #5 C6 3 39 63 1 128.632 127.045 1.587 0.049 0.900 C4 N5 #5 C810 3 39 63 1 123.529 127.045 -3.516 0.250 0.900 C6 N5 #5 C810 63 39 63 0 107.840 109.599 -1.759 0.079 1.152 N5 C6 #6 N7 39 63 66 0 111.484 110.865 0.619 0.008 1.012 N5 C6 #6 H5 39 63 5 0 122.497 121.127 1.370 0.025 0.617 N7 C6 #6 H5 66 63 5 0 126.019 125.134 0.885 0.011 0.643 C6 N7 #7 C8 63 66 64 0 105.735 103.779 1.956 0.100 1.206 N7 C8 #8 C810 66 64 63 0 109.432 111.621 -2.189 0.111 1.038 N7 C8 #8 C81 66 64 3 1 122.699 121.821 0.878 0.016 0.949 C810 C8 #8 C81 63 64 3 1 127.869 124.890 2.979 0.158 0.828 N1 C810 #9 N5 9 63 39 1 119.702 121.741 -2.039 0.099 1.068 N1 C810 #9 C8 9 63 64 1 134.788 134.237 0.551 0.005 0.804 N5 C810 #9 C8 39 63 64 0 105.510 107.255 -1.745 0.055 0.813 N3 C31 #10 C32 10 1 1 0 113.496 109.960 3.536 0.281 1.050 N3 C31 #10 H1 10 1 5 0 107.460 107.646 -0.186 0.001 0.740 N3 C31 #10 H2 10 1 5 0 109.151 107.646 1.505 0.036 0.740 C32 C31 #10 H1 1 1 5 0 108.525 110.549 -2.024 0.058 0.636 C32 C31 #10 H2 1 1 5 0 110.839 110.549 0.290 0.001 0.636 H1 C31 #10 H2 5 1 5 0 107.117 108.836 -1.719 0.034 0.516 C31 C32 #11 CL1 1 1 12 0 111.644 108.679 2.965 0.199 1.056 C31 C32 #11 H3 1 1 5 0 110.097 110.549 -0.452 0.003 0.636 C31 C32 #11 H4 1 1 5 0 111.874 110.549 1.325 0.024 0.636 CL1 C32 #11 H3 12 1 5 0 107.209 108.162 -0.953 0.014 0.698 CL1 C32 #11 H4 12 1 5 0 107.480 108.162 -0.682 0.007 0.698 H3 C32 #11 H4 5 1 5 0 108.353 108.836 -0.483 0.003 0.516 C8 C81 #14 N82 64 3 10 1 116.533 113.233 3.300 0.256 1.098 C8 C81 #14 O82 64 3 7 1 123.973 124.133 -0.160 0.001 1.071 N82 C81 #14 O82 10 3 7 0 119.494 127.152 -7.658 1.229 0.907 C81 N82 #15 H6 3 10 28 0 117.203 120.277 -3.074 0.122 0.575 C81 N82 #15 H7 3 10 28 0 123.269 120.277 2.992 0.110 0.575 H6 N82 #15 H7 28 10 28 0 119.379 115.630 3.749 0.131 0.435 TOTAL ANGLE STRAIN ENERGY = 12.6300 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C810 9 9 63 2 120.695 8.370 0.009 0.059 0.300 C810 N1 #1 N2 63 9 9 2 120.695 8.370 0.005 0.033 0.300 N1 N2 #2 N3 9 9 10 0 120.232 11.078 0.009 0.078 0.300 N3 N2 #2 N1 10 9 9 0 120.232 11.078 0.030 0.247 0.300 N2 N3 #3 C4 9 10 3 0 124.786 8.343 0.030 0.186 0.300 C4 N3 #3 N2 3 10 9 0 124.786 8.343 0.014 0.089 0.300 N2 N3 #3 C31 9 10 1 0 115.994 -1.011 0.030 -0.023 0.300 C31 N3 #3 N2 1 10 9 0 115.994 -1.011 0.022 -0.017 0.300 C4 N3 #3 C31 3 10 1 0 119.201 -0.399 0.014 -0.005 0.340 C31 N3 #3 C4 1 10 3 0 119.201 -0.399 0.022 0.000 -0.021 N3 C4 #4 N5 10 3 39 2 111.052 6.633 0.014 0.071 0.300 N5 C4 #4 N3 39 3 10 2 111.052 6.633 0.004 0.020 0.300 N3 C4 #4 O4 10 3 7 0 128.448 1.296 0.014 0.016 0.353 O4 C4 #4 N3 7 3 10 0 128.448 1.296 0.000 0.001 0.771 N5 C4 #4 O4 39 3 7 2 120.499 3.772 0.004 0.012 0.300 O4 C4 #4 N5 7 3 39 2 120.499 3.772 0.000 0.001 0.300 C4 N5 #5 C6 3 39 63 1 128.632 1.587 0.004 0.005 0.300 C6 N5 #5 C4 63 39 3 1 128.632 1.587 0.002 0.003 0.300 C4 N5 #5 C810 3 39 63 1 123.529 -3.516 0.004 -0.011 0.300 C810 N5 #5 C4 63 39 3 1 123.529 -3.516 0.002 -0.005 0.300 C6 N5 #5 C810 63 39 63 0 107.840 -1.759 0.002 -0.004 0.469 C810 N5 #5 C6 63 39 63 0 107.840 -1.759 0.002 -0.004 0.469 N5 C6 #6 N7 39 63 66 0 111.484 0.619 0.002 0.001 0.436 N7 C6 #6 N5 66 63 39 0 111.484 0.619 0.000 0.000 0.525 N5 C6 #6 H5 39 63 5 0 122.497 1.370 0.002 0.005 0.654 H5 C6 #6 N5 5 63 39 0 122.497 1.370 0.003 0.000 0.009 N7 C6 #6 H5 66 63 5 0 126.019 0.885 0.000 0.000 0.464 H5 C6 #6 N7 5 63 66 0 126.019 0.885 0.003 0.001 0.110 C6 N7 #7 C8 63 66 64 0 105.735 1.956 0.000 0.000 0.213 C8 N7 #7 C6 64 66 63 0 105.735 1.956 0.021 -0.018 -0.173 N7 C8 #8 C810 66 64 63 0 109.432 -2.189 0.021 -0.009 0.078 C810 C8 #8 N7 63 64 66 0 109.432 -2.189 0.010 -0.009 0.171 N7 C8 #8 C81 66 64 3 1 122.699 0.878 0.021 0.014 0.300 C81 C8 #8 N7 3 64 66 1 122.699 0.878 0.033 0.022 0.300 C810 C8 #8 C81 63 64 3 1 127.869 2.979 0.010 0.023 0.300 C81 C8 #8 C810 3 64 63 1 127.869 2.979 0.033 0.075 0.300 N1 C810 #9 N5 9 63 39 1 119.702 -2.039 0.005 -0.008 0.300 N5 C810 #9 N1 39 63 9 1 119.702 -2.039 0.002 -0.003 0.300 N1 C810 #9 C8 9 63 64 1 134.788 0.551 0.005 0.002 0.300 C8 C810 #9 N1 64 63 9 1 134.788 0.551 0.010 0.004 0.300 N5 C810 #9 C8 39 63 64 0 105.510 -1.745 0.002 -0.004 0.422 C8 C810 #9 N5 64 63 39 0 105.510 -1.745 0.010 -0.018 0.409 N3 C31 #10 C32 10 1 1 0 113.496 3.536 0.022 0.066 0.338 C32 C31 #10 N3 1 1 10 0 113.496 3.536 0.019 0.032 0.187 N3 C31 #10 H1 10 1 5 0 107.460 -0.186 0.022 -0.003 0.261 H1 C31 #10 N3 5 1 10 0 107.460 -0.186 0.004 0.000 0.043 N3 C31 #10 H2 10 1 5 0 109.151 1.505 0.022 0.022 0.261 H2 C31 #10 N3 5 1 10 0 109.151 1.505 0.004 0.001 0.043 C32 C31 #10 H1 1 1 5 0 108.525 -2.024 0.019 -0.022 0.227 H1 C31 #10 C32 5 1 1 0 108.525 -2.024 0.004 -0.001 0.070 C32 C31 #10 H2 1 1 5 0 110.839 0.290 0.019 0.003 0.227 H2 C31 #10 C32 5 1 1 0 110.839 0.290 0.004 0.000 0.070 H1 C31 #10 H2 5 1 5 0 107.117 -1.719 0.004 -0.002 0.115 H2 C31 #10 H1 5 1 5 0 107.117 -1.719 0.004 -0.002 0.115 C31 C32 #11 CL1 1 1 12 0 111.644 2.965 0.019 0.026 0.176 CL1 C32 #11 C31 12 1 1 0 111.644 2.965 0.009 0.025 0.386 C31 C32 #11 H3 1 1 5 0 110.097 -0.452 0.019 -0.005 0.227 H3 C32 #11 C31 5 1 1 0 110.097 -0.452 0.001 0.000 0.070 C31 C32 #11 H4 1 1 5 0 111.874 1.325 0.019 0.015 0.227 H4 C32 #11 C31 5 1 1 0 111.874 1.325 0.001 0.000 0.070 CL1 C32 #11 H3 12 1 5 0 107.209 -0.953 0.009 -0.008 0.380 H3 C32 #11 CL1 5 1 12 0 107.209 -0.953 0.001 0.000 -0.018 CL1 C32 #11 H4 12 1 5 0 107.480 -0.682 0.009 -0.006 0.380 H4 C32 #11 CL1 5 1 12 0 107.480 -0.682 0.001 0.000 -0.018 H3 C32 #11 H4 5 1 5 0 108.353 -0.483 0.001 0.000 0.115 H4 C32 #11 H3 5 1 5 0 108.353 -0.483 0.001 0.000 0.115 C8 C81 #14 N82 64 3 10 2 116.533 3.300 0.033 0.083 0.300 N82 C81 #14 C8 10 3 64 2 116.533 3.300 0.000 0.000 0.300 C8 C81 #14 O82 64 3 7 2 123.973 -0.160 0.033 -0.004 0.300 O82 C81 #14 C8 7 3 64 2 123.973 -0.160 0.005 -0.001 0.300 N82 C81 #14 O82 10 3 7 0 119.494 -7.658 0.000 -0.001 0.353 O82 C81 #14 N82 7 3 10 0 119.494 -7.658 0.005 -0.078 0.771 C81 N82 #15 H6 3 10 28 0 117.203 -3.074 0.000 0.000 0.137 H6 N82 #15 C81 28 10 3 0 117.203 -3.074 -0.005 0.002 0.066 C81 N82 #15 H7 3 10 28 0 123.269 2.992 0.000 0.000 0.137 H7 N82 #15 C81 28 10 3 0 123.269 2.992 -0.005 -0.002 0.066 H6 N82 #15 H7 28 10 28 0 119.379 3.749 -0.005 -0.004 0.081 H7 N82 #15 H6 28 10 28 0 119.379 3.749 -0.005 -0.004 0.081 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9641 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N3 C4 C31 #10 9 10 3 1 -1.431 -0.001 -0.020 N2 N3 C31 C4 #4 9 10 1 3 1.307 -0.001 -0.020 C4 N3 C31 N2 #2 3 10 1 9 -1.346 -0.001 -0.020 N3 C4 N5 O4 #13 10 3 39 7 -0.094 0.000 0.113 N3 C4 O4 N5 #5 10 3 7 39 0.113 0.000 0.113 N5 C4 O4 N3 #3 39 3 7 10 -0.102 0.000 0.113 C4 N5 C6 C810 #9 3 39 63 63 0.000 0.000 0.020 C4 N5 C810 C6 #6 3 39 63 63 0.000 0.000 0.020 C6 N5 C810 C4 #4 63 39 63 3 0.000 0.000 0.020 N5 C6 N7 H5 #21 39 63 66 5 0.000 0.000 0.068 N5 C6 H5 N7 #7 39 63 5 66 0.000 0.000 0.068 N7 C6 H5 N5 #5 66 63 5 39 0.000 0.000 0.068 N7 C8 C810 C81 #14 66 64 63 3 0.000 0.000 0.040 N7 C8 C81 C810 #9 66 64 3 63 0.000 0.000 0.040 C810 C8 C81 N7 #7 63 64 3 66 0.000 0.000 0.040 N1 C810 N5 C8 #8 9 63 39 64 0.000 0.000 0.050 N1 C810 C8 N5 #5 9 63 64 39 0.000 0.000 0.050 N5 C810 C8 N1 #1 39 63 64 9 0.000 0.000 0.050 C8 C81 N82 O82 #16 64 3 10 7 -0.117 0.000 0.116 C8 C81 O82 N82 #15 64 3 7 10 0.126 0.000 0.116 N82 C81 O82 C8 #8 10 3 7 64 -0.120 0.000 0.116 C81 N82 H6 H7 #23 3 10 28 28 3.731 -0.006 -0.019 C81 N82 H7 H6 #22 3 10 28 28 -3.969 -0.007 -0.019 H6 N82 H7 C81 #14 28 10 28 3 3.808 -0.006 -0.019 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0206 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 C4 9 9 10 3 0 0.770 0.001 0.000 6.000 0.000 N1 N2 #2 N3 #3 C31 9 9 10 1 0 179.178 0.001 0.000 6.000 0.000 N1 C810 #9 N5 #5 C4 9 63 39 3 0 0.043 0.000 0.000 4.000 0.000 N1 C810 #9 N5 #5 C6 9 63 39 63 0 -179.950 0.000 0.000 4.000 0.000 N1 C810 #9 C8 #8 N7 9 63 64 66 0 -179.955 0.000 0.000 7.000 0.000 N1 C810 #9 C8 #8 C81 9 63 64 3 0 0.011 0.000 0.000 7.000 0.000 N2 N1 #1 C810 #9 N5 9 9 63 39 1 -0.044 0.000 0.000 1.800 0.000 N2 N1 #1 C810 #9 C8 9 9 63 64 1 -179.979 0.000 0.000 1.800 0.000 N2 N3 #3 C4 #4 N5 9 10 3 39 2 -0.711 0.001 0.000 6.000 0.000 N2 N3 #3 C4 #4 O4 9 10 3 7 0 179.168 0.001 0.000 6.000 0.000 N2 N3 #3 C31 #10 C32 9 10 1 1 0 -104.638 0.254 0.000 0.000 0.300 N2 N3 #3 C31 #10 H1 9 10 1 5 0 135.368 0.254 0.000 0.000 0.300 N2 N3 #3 C31 #10 H2 9 10 1 5 0 19.529 0.228 0.000 0.000 0.300 N3 N2 #2 N1 #1 C810 10 9 9 63 0 -0.335 0.000 0.000 12.000 0.000 N3 C4 #4 N5 #5 C6 10 3 39 63 1 -179.698 0.000 0.000 5.500 0.000 N3 C4 #4 N5 #5 C810 10 3 39 63 1 0.310 0.000 0.000 5.500 0.000 N3 C31 #10 C32 #11 CL1 10 1 1 12 0 66.029 0.007 0.000 0.000 0.300 N3 C31 #10 C32 #11 H3 10 1 1 5 0 -175.015 0.007 0.000 0.000 0.427 N3 C31 #10 C32 #11 H4 10 1 1 5 0 -54.472 0.009 0.000 0.000 0.427 C4 N3 #3 C31 #10 C32 3 10 1 1 0 73.865 0.104 -1.027 0.694 0.948 C4 N3 #3 C31 #10 H1 3 10 1 5 0 -46.129 -1.066 -2.099 1.363 0.021 C4 N3 #3 C31 #10 H2 3 10 1 5 0 -161.968 0.083 -2.099 1.363 0.021 C4 N5 #5 C6 #6 N7 3 39 63 66 0 179.893 0.000 0.000 4.000 0.000 C4 N5 #5 C6 #6 H5 3 39 63 5 0 -0.056 0.000 0.000 4.000 0.000 C4 N5 #5 C810 #9 C8 3 39 63 64 0 179.995 0.000 0.000 4.000 0.000 N5 C4 #4 N3 #3 C31 39 3 10 1 2 -179.072 0.002 0.000 6.000 0.000 N5 C6 #6 N7 #7 C8 39 63 66 64 0 0.175 0.000 0.000 7.000 0.000 N5 C810 #9 C8 #8 N7 39 63 64 66 0 0.104 0.000 0.000 7.000 0.000 N5 C810 #9 C8 #8 C81 39 63 64 3 0 -179.931 0.000 0.000 7.000 0.000 C6 N5 #5 C4 #4 O4 63 39 3 7 1 0.412 0.000 0.000 5.500 0.000 C6 N5 #5 C810 #9 C8 63 39 63 64 0 0.002 0.000 0.000 4.000 0.000 C6 N7 #7 C8 #8 C810 63 66 64 63 0 -0.172 0.000 0.000 7.000 0.000 C6 N7 #7 C8 #8 C81 63 66 64 3 0 179.861 0.000 0.000 7.000 0.000 N7 C6 #6 N5 #5 C810 66 63 39 63 0 -0.115 0.000 0.000 4.000 0.000 N7 C8 #8 C81 #14 N82 66 64 3 10 1 -178.657 0.001 0.000 2.500 0.000 N7 C8 #8 C81 #14 O82 66 64 3 7 1 1.202 0.001 0.000 2.500 0.000 C8 N7 #7 C6 #6 H5 64 66 63 5 0 -179.879 0.000 0.000 7.000 0.000 C8 C81 #14 N82 #15 H6 64 3 10 28 2 178.140 0.006 0.000 6.000 0.000 C8 C81 #14 N82 #15 H7 64 3 10 28 2 2.604 0.012 0.000 6.000 0.000 C810 N5 #5 C4 #4 O4 63 39 3 7 1 -179.580 0.000 0.000 5.500 0.000 C810 N5 #5 C6 #6 H5 63 39 63 5 0 179.937 0.000 0.000 4.000 0.000 C810 C8 #8 C81 #14 N82 63 64 3 10 1 1.382 0.001 0.000 2.500 0.000 C810 C8 #8 C81 #14 O82 63 64 3 7 1 -178.759 0.001 0.000 2.500 0.000 C31 N3 #3 C4 #4 O4 1 10 3 7 0 0.808 -0.465 -0.319 6.294 -0.147 CL1 C32 #11 C31 #10 H1 12 1 1 5 0 -174.583 0.004 0.678 -0.602 0.398 CL1 C32 #11 C31 #10 H2 12 1 1 5 0 -57.217 0.099 0.678 -0.602 0.398 O82 C81 #14 N82 #15 H6 7 3 10 28 0 -1.725 0.986 1.435 4.975 -0.454 O82 C81 #14 N82 #15 H7 7 3 10 28 0 -177.262 0.010 1.435 4.975 -0.454 H1 C31 #10 C32 #11 H3 5 1 1 5 0 -55.628 -0.718 0.284 -1.386 0.314 H1 C31 #10 C32 #11 H4 5 1 1 5 0 64.916 -0.930 0.284 -1.386 0.314 H2 C31 #10 C32 #11 H3 5 1 1 5 0 61.739 -0.865 0.284 -1.386 0.314 H2 C31 #10 C32 #11 H4 5 1 1 5 0 -177.718 -0.001 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -1.9668 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 9.333 17.720 41.445 -23.725 -6.878 -1.510 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.797 1.819 2.987 -1.168 -7.044 3.892 0.069 N5 #5 N2 #2 2.669 3.139 4.766 -1.627 -1.671 3.892 0.071 C6 #6 N1 #1 3.484 0.048 0.382 -0.334 -0.324 4.015 0.066 C6 #6 N2 #2 4.007 -0.066 0.068 -0.134 -0.185 4.015 0.066 C6 #6 N3 #3 3.607 0.000 0.291 -0.291 -0.741 4.055 0.068 N7 #7 N1 #1 3.605 -0.069 0.103 -0.172 4.854 3.709 0.071 N7 #7 C4 #4 3.553 -0.048 0.168 -0.215 -24.972 3.823 0.067 C8 #8 N2 #2 3.613 -0.016 0.248 -0.264 -0.595 4.015 0.066 C8 #8 N3 #3 3.992 -0.068 0.083 -0.150 -3.458 4.055 0.068 C8 #8 C4 #4 3.525 0.068 0.423 -0.355 6.286 4.095 0.067 C810 #9 N3 #3 2.635 5.043 7.221 -2.178 0.708 4.055 0.068 C31 #10 N1 #1 3.568 -0.044 0.191 -0.234 -2.603 3.867 0.069 C31 #10 N5 #5 3.641 -0.041 0.201 -0.242 5.957 3.961 0.070 C31 #10 C810 #9 4.090 -0.066 0.064 -0.130 -0.616 4.075 0.067 C32 #11 N1 #1 4.471 -0.043 0.010 -0.053 -2.684 3.867 0.069 C32 #11 N2 #2 3.391 0.026 0.352 -0.326 -1.301 3.867 0.069 C32 #11 C4 #4 3.162 0.418 1.003 -0.585 14.369 3.961 0.068 C32 #11 N5 #5 4.360 -0.054 0.020 -0.074 6.424 3.961 0.070 CL1 #12 N1 #1 4.413 -0.100 0.033 -0.133 2.719 3.952 0.137 CL1 #12 N2 #2 3.484 0.031 0.654 -0.624 1.689 3.952 0.137 CL1 #12 N3 #3 3.222 0.719 1.846 -1.127 6.580 3.995 0.139 CL1 #12 C4 #4 4.073 -0.136 0.122 -0.258 -14.924 4.038 0.136 CL1 #12 N5 #5 4.910 -0.067 0.011 -0.078 -5.712 4.038 0.141 O4 #13 N1 #1 4.018 -0.056 0.021 -0.077 5.862 3.655 0.072 O4 #13 N2 #2 3.597 -0.071 0.088 -0.159 2.414 3.655 0.072 O4 #13 C6 #6 2.852 1.368 2.313 -0.945 -1.785 3.916 0.061 O4 #13 N7 #7 4.124 -0.045 0.011 -0.056 25.634 3.559 0.074 O4 #13 C8 #8 4.438 -0.042 0.012 -0.053 -5.955 3.916 0.061 O4 #13 C810 #9 3.520 -0.014 0.230 -0.244 1.018 3.916 0.061 O4 #13 C31 #10 2.872 0.770 1.515 -0.746 -14.580 3.747 0.067 O4 #13 C32 #11 3.291 0.022 0.332 -0.310 -16.430 3.747 0.067 O4 #13 CL1 #12 4.531 -0.072 0.015 -0.087 11.984 3.845 0.128 C81 #14 N1 #1 3.243 0.182 0.634 -0.451 -6.823 3.892 0.069 C81 #14 N2 #2 4.480 -0.044 0.011 -0.055 -3.254 3.892 0.069 C81 #14 N5 #5 3.625 -0.031 0.228 -0.259 14.275 3.984 0.070 C81 #14 C6 #6 3.559 0.044 0.377 -0.333 1.803 4.095 0.067 N82 #15 N1 #1 3.009 0.603 1.304 -0.701 10.943 3.841 0.072 N82 #15 N2 #2 4.234 -0.056 0.020 -0.076 3.845 3.841 0.072 N82 #15 N5 #5 4.241 -0.061 0.028 -0.089 -18.215 3.938 0.072 N82 #15 C6 #6 4.552 -0.049 0.015 -0.064 -2.107 4.055 0.068 N82 #15 N7 #7 3.705 -0.070 0.087 -0.157 29.997 3.767 0.070 N82 #15 C810 #9 2.930 1.676 2.785 -1.109 1.711 4.055 0.068 O82 #16 C6 #6 4.164 -0.054 0.028 -0.081 -1.640 3.916 0.061 O82 #16 N7 #7 2.905 0.303 0.853 -0.551 27.156 3.559 0.074 O82 #16 C810 #9 3.671 -0.048 0.138 -0.186 0.977 3.916 0.061 H1 #17 N2 #2 3.191 -0.016 0.095 -0.112 0.000 3.489 0.031 H1 #17 C4 #4 2.620 0.696 1.150 -0.455 0.000 3.633 0.027 H1 #17 N5 #5 3.915 -0.024 0.011 -0.035 0.000 3.633 0.028 H1 #17 CL1 #12 3.697 -0.053 0.055 -0.108 0.000 3.713 0.053 H1 #17 O4 #13 2.672 0.155 0.429 -0.274 0.000 3.280 0.036 H2 #18 N1 #1 3.705 -0.028 0.014 -0.042 0.000 3.489 0.031 H2 #18 N2 #2 2.460 1.019 1.615 -0.596 0.000 3.489 0.031 H2 #18 C4 #4 3.335 -0.016 0.080 -0.096 0.000 3.633 0.027 H2 #18 CL1 #12 2.930 0.392 0.881 -0.488 0.000 3.713 0.053 H3 #19 N3 #3 3.428 -0.028 0.048 -0.076 0.000 3.563 0.030 H3 #19 H1 #17 2.450 0.072 0.222 -0.151 0.000 2.970 0.022 H3 #19 H2 #18 2.524 0.034 0.158 -0.124 0.000 2.970 0.022 H4 #20 N3 #3 2.752 0.309 0.626 -0.317 0.000 3.563 0.030 H4 #20 C4 #4 2.916 0.155 0.384 -0.229 0.000 3.633 0.027 H4 #20 O4 #13 2.742 0.089 0.321 -0.232 0.000 3.280 0.036 H4 #20 H1 #17 2.536 0.029 0.150 -0.121 0.000 2.970 0.022 H4 #20 H2 #18 3.093 -0.020 0.013 -0.033 0.000 2.970 0.022 H5 #21 C4 #4 2.814 0.274 0.561 -0.288 8.336 3.633 0.027 H5 #21 C8 #8 3.212 0.043 0.188 -0.145 1.617 3.793 0.025 H5 #21 C810 #9 3.241 0.033 0.169 -0.137 -0.291 3.793 0.025 H5 #21 O4 #13 2.709 0.117 0.367 -0.251 -10.290 3.280 0.036 H6 #22 C8 #8 3.325 -0.031 0.042 -0.073 3.856 3.403 0.031 H6 #22 O82 #16 2.441 -0.019 0.019 -0.038 -21.083 2.443 0.019 H7 #23 N1 #1 2.275 0.001 0.077 -0.076 -6.660 2.561 0.018 H7 #23 C8 #8 2.620 0.341 0.683 -0.341 4.874 3.403 0.031 H7 #23 C810 #9 2.621 0.340 0.680 -0.341 -1.178 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,4,9-TRIAZAPHENOXATHIIN (AT 163 DEG.K) 981051410 New Structure Name/Conformational Index: DEPKEO RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 8 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S10 #1 S C101 #2 CB N1 #3 NPYD C2 #4 CB C3 #5 CB N4 #6 NPYD C41 #7 CB O5 #8 OC=C C51 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB N9 #13 NPYD C91 #14 CB H2 #15 HC H3 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S10 #1 15 C101 #2 37 N1 #3 38 C2 #4 37 C3 #5 37 N4 #6 38 C41 #7 37 O5 #8 6 C51 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 N9 #13 38 C91 #14 37 H2 #15 5 H3 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S10 #1 0.000 C101 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N4 #6 0.000 C41 #7 0.000 O5 #8 0.000 C51 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 N9 #13 0.000 C91 #14 0.000 H2 #15 0.000 H3 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S10 #1 -0.203 C101 #2 0.411 N1 #3 -0.620 C2 #4 0.160 C3 #5 0.160 N4 #6 -0.620 C41 #7 0.393 O5 #8 -0.165 C51 #9 0.083 C6 #10 -0.150 C7 #11 -0.150 C8 #12 0.160 N9 #13 -0.620 C91 #14 0.411 H2 #15 0.150 H3 #16 0.150 H6 #17 0.150 H7 #18 0.150 H8 #19 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 96.11091 Bond Stretching 1.87289 Angle Bending 11.13878 Out-of-Plane Bending 0.00000 Stretch-Bend 0.54140 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 51.72858 vdW Attraction -22.32004 Net vdW 29.40854 Electrostatic 53.14929 RMS gradient = 3.04E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S10 #1 C101 #2 15 37 0 1.762 1.765 -0.003 0.002 3.565 S10 #1 C91 #14 15 37 0 1.765 1.765 0.000 0.000 3.565 C101 #2 N1 #3 37 38 0 1.362 1.333 0.029 0.327 5.737 C101 #2 C41 #7 37 37 0 1.394 1.374 0.020 0.149 5.573 N1 #3 C2 #4 38 37 0 1.350 1.333 0.017 0.120 5.737 C2 #4 C3 #5 37 37 0 1.380 1.374 0.006 0.015 5.573 C2 #4 H2 #15 37 5 0 1.084 1.084 0.000 0.000 5.306 C3 #5 N4 #6 37 38 0 1.350 1.333 0.017 0.120 5.737 C3 #5 H3 #16 37 5 0 1.084 1.084 0.000 0.000 5.306 N4 #6 C41 #7 38 37 0 1.361 1.333 0.028 0.297 5.737 C41 #7 O5 #8 37 6 0 1.369 1.376 -0.007 0.022 5.614 O5 #8 C51 #9 6 37 0 1.367 1.376 -0.009 0.033 5.614 C51 #9 C6 #10 37 37 0 1.398 1.374 0.024 0.213 5.573 C51 #9 C91 #14 37 37 0 1.389 1.374 0.015 0.084 5.573 C6 #10 C7 #11 37 37 0 1.390 1.374 0.016 0.101 5.573 C6 #10 H6 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #11 C8 #12 37 37 0 1.381 1.374 0.007 0.022 5.573 C7 #11 H7 #18 37 5 0 1.084 1.084 0.000 0.000 5.306 C8 #12 N9 #13 37 38 0 1.350 1.333 0.017 0.113 5.737 C8 #12 H8 #19 37 5 0 1.087 1.084 0.003 0.002 5.306 N9 #13 C91 #14 38 37 0 1.358 1.333 0.025 0.248 5.737 TOTAL BOND STRAIN ENERGY = 1.8729 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C101 S10 #1 C91 37 15 37 0 100.391 98.802 1.589 0.071 1.295 S10 C101 #2 N1 15 37 38 0 115.182 119.421 -4.239 0.416 1.027 S10 C101 #2 C41 15 37 37 0 123.499 121.037 2.462 0.099 0.755 N1 C101 #2 C41 38 37 37 0 121.318 126.139 -4.821 0.314 0.596 C101 N1 #3 C2 37 38 37 0 116.370 115.406 0.964 0.022 1.085 N1 C2 #4 C3 38 37 37 0 122.163 126.139 -3.976 0.212 0.596 N1 C2 #4 H2 38 37 5 0 116.096 115.588 0.508 0.004 0.693 C3 C2 #4 H2 37 37 5 0 121.741 120.571 1.170 0.017 0.563 C2 C3 #5 N4 37 37 38 0 122.185 126.139 -3.954 0.210 0.596 C2 C3 #5 H3 37 37 5 0 121.683 120.571 1.112 0.015 0.563 N4 C3 #5 H3 38 37 5 0 116.132 115.588 0.544 0.004 0.693 C3 N4 #6 C41 37 38 37 0 116.177 115.406 0.771 0.014 1.085 C101 C41 #7 N4 37 37 38 0 121.787 126.139 -4.352 0.255 0.596 C101 C41 #7 O5 37 37 6 0 125.596 116.495 9.101 1.646 0.968 N4 C41 #7 O5 38 37 6 0 112.617 115.886 -3.269 0.317 1.324 C41 O5 #8 C51 37 6 37 0 121.090 108.967 12.123 4.312 1.462 O5 C51 #9 C6 6 37 37 0 114.977 116.495 -1.518 0.049 0.968 O5 C51 #9 C91 6 37 37 0 126.849 116.495 10.354 2.110 0.968 C6 C51 #9 C91 37 37 37 0 118.174 119.977 -1.803 0.048 0.669 C51 C6 #10 C7 37 37 37 0 119.987 119.977 0.010 0.000 0.669 C51 C6 #10 H6 37 37 5 0 120.075 120.571 -0.496 0.003 0.563 C7 C6 #10 H6 37 37 5 0 119.938 120.571 -0.633 0.005 0.563 C6 C7 #11 C8 37 37 37 0 117.922 119.977 -2.055 0.063 0.669 C6 C7 #11 H7 37 37 5 0 121.204 120.571 0.633 0.005 0.563 C8 C7 #11 H7 37 37 5 0 120.874 120.571 0.303 0.001 0.563 C7 C8 #12 N9 37 37 38 0 123.537 126.139 -2.602 0.090 0.596 C7 C8 #12 H8 37 37 5 0 121.211 120.571 0.640 0.005 0.563 N9 C8 #12 H8 38 37 5 0 115.252 115.588 -0.336 0.002 0.693 C8 N9 #13 C91 37 38 37 0 117.860 115.406 2.454 0.141 1.085 S10 C91 #14 C51 15 37 37 0 122.575 121.037 1.538 0.039 0.755 S10 C91 #14 N9 15 37 38 0 114.904 119.421 -4.517 0.474 1.027 C51 C91 #14 N9 37 37 38 0 122.521 126.139 -3.618 0.175 0.596 TOTAL ANGLE STRAIN ENERGY = 11.1388 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C101 S10 #1 C91 37 15 37 0 100.391 1.589 -0.003 -0.003 0.300 C91 S10 #1 C101 37 15 37 0 100.391 1.589 0.000 0.000 0.300 S10 C101 #2 N1 15 37 38 0 115.182 -4.239 -0.003 0.013 0.500 N1 C101 #2 S10 38 37 15 0 115.182 -4.239 0.029 -0.093 0.300 S10 C101 #2 C41 15 37 37 0 123.499 2.462 -0.003 -0.010 0.650 C41 C101 #2 S10 37 37 15 0 123.499 2.462 0.020 0.032 0.259 N1 C101 #2 C41 38 37 37 0 121.318 -4.821 0.029 0.164 -0.466 C41 C101 #2 N1 37 37 38 0 121.318 -4.821 0.020 0.101 -0.424 C101 N1 #3 C2 37 38 37 0 116.370 0.964 0.029 -0.024 -0.342 C2 N1 #3 C101 37 38 37 0 116.370 0.964 0.017 -0.014 -0.342 N1 C2 #4 C3 38 37 37 0 122.163 -3.976 0.017 0.081 -0.466 C3 C2 #4 N1 37 37 38 0 122.163 -3.976 0.006 0.026 -0.424 N1 C2 #4 H2 38 37 5 0 116.096 0.508 0.017 0.009 0.389 H2 C2 #4 N1 5 37 38 0 116.096 0.508 0.000 0.000 0.267 C3 C2 #4 H2 37 37 5 0 121.741 1.170 0.006 0.005 0.250 H2 C2 #4 C3 5 37 37 0 121.741 1.170 0.000 0.000 0.279 C2 C3 #5 N4 37 37 38 0 122.185 -3.954 0.006 0.026 -0.424 N4 C3 #5 C2 38 37 37 0 122.185 -3.954 0.017 0.080 -0.466 C2 C3 #5 H3 37 37 5 0 121.683 1.112 0.006 0.004 0.250 H3 C3 #5 C2 5 37 37 0 121.683 1.112 0.000 0.000 0.279 N4 C3 #5 H3 38 37 5 0 116.132 0.544 0.017 0.009 0.389 H3 C3 #5 N4 5 37 38 0 116.132 0.544 0.000 0.000 0.267 C3 N4 #6 C41 37 38 37 0 116.177 0.771 0.017 -0.012 -0.342 C41 N4 #6 C3 37 38 37 0 116.177 0.771 0.028 -0.018 -0.342 C101 C41 #7 N4 37 37 38 0 121.787 -4.352 0.020 0.091 -0.424 N4 C41 #7 C101 38 37 37 0 121.787 -4.352 0.028 0.140 -0.466 C101 C41 #7 O5 37 37 6 0 125.596 9.101 0.020 0.152 0.339 O5 C41 #7 C101 6 37 37 0 125.596 9.101 -0.007 -0.139 0.830 N4 C41 #7 O5 38 37 6 0 112.617 -3.269 0.028 -0.068 0.300 O5 C41 #7 N4 6 37 38 0 112.617 -3.269 -0.007 0.018 0.300 C41 O5 #8 C51 37 6 37 0 121.090 12.123 -0.007 -0.067 0.300 C51 O5 #8 C41 37 6 37 0 121.090 12.123 -0.009 -0.082 0.300 O5 C51 #9 C6 6 37 37 0 114.977 -1.518 -0.009 0.028 0.830 C6 C51 #9 O5 37 37 6 0 114.977 -1.518 0.024 -0.030 0.339 O5 C51 #9 C91 6 37 37 0 126.849 10.354 -0.009 -0.194 0.830 C91 C51 #9 O5 37 37 6 0 126.849 10.354 0.015 0.129 0.339 C6 C51 #9 C91 37 37 37 0 118.174 -1.803 0.024 0.044 -0.411 C91 C51 #9 C6 37 37 37 0 118.174 -1.803 0.015 0.027 -0.411 C51 C6 #10 C7 37 37 37 0 119.987 0.010 0.024 0.000 -0.411 C7 C6 #10 C51 37 37 37 0 119.987 0.010 0.016 0.000 -0.411 C51 C6 #10 H6 37 37 5 0 120.075 -0.496 0.024 -0.007 0.250 H6 C6 #10 C51 5 37 37 0 120.075 -0.496 0.003 -0.001 0.279 C7 C6 #10 H6 37 37 5 0 119.938 -0.633 0.016 -0.006 0.250 H6 C6 #10 C7 5 37 37 0 119.938 -0.633 0.003 -0.001 0.279 C6 C7 #11 C8 37 37 37 0 117.922 -2.055 0.016 0.034 -0.411 C8 C7 #11 C6 37 37 37 0 117.922 -2.055 0.007 0.016 -0.411 C6 C7 #11 H7 37 37 5 0 121.204 0.633 0.016 0.006 0.250 H7 C7 #11 C6 5 37 37 0 121.204 0.633 0.000 0.000 0.279 C8 C7 #11 H7 37 37 5 0 120.874 0.303 0.007 0.001 0.250 H7 C7 #11 C8 5 37 37 0 120.874 0.303 0.000 0.000 0.279 C7 C8 #12 N9 37 37 38 0 123.537 -2.602 0.007 0.021 -0.424 N9 C8 #12 C7 38 37 37 0 123.537 -2.602 0.017 0.051 -0.466 C7 C8 #12 H8 37 37 5 0 121.211 0.640 0.007 0.003 0.250 H8 C8 #12 C7 5 37 37 0 121.211 0.640 0.003 0.001 0.279 N9 C8 #12 H8 38 37 5 0 115.252 -0.336 0.017 -0.006 0.389 H8 C8 #12 N9 5 37 38 0 115.252 -0.336 0.003 -0.001 0.267 C8 N9 #13 C91 37 38 37 0 117.860 2.454 0.017 -0.035 -0.342 C91 N9 #13 C8 37 38 37 0 117.860 2.454 0.025 -0.053 -0.342 S10 C91 #14 C51 15 37 37 0 122.575 1.538 0.000 0.000 0.650 C51 C91 #14 S10 37 37 15 0 122.575 1.538 0.015 0.015 0.259 S10 C91 #14 N9 15 37 38 0 114.904 -4.517 0.000 0.000 0.500 N9 C91 #14 S10 38 37 15 0 114.904 -4.517 0.025 -0.085 0.300 C51 C91 #14 N9 37 37 38 0 122.521 -3.618 0.015 0.057 -0.424 N9 C91 #14 C51 38 37 37 0 122.521 -3.618 0.025 0.106 -0.466 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5414 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S10 C101 N1 C41 #7 15 37 38 37 0.000 0.000 0.035 S10 C101 C41 N1 #3 15 37 37 38 0.000 0.000 0.035 N1 C101 C41 S10 #1 38 37 37 15 0.000 0.000 0.035 N1 C2 C3 H2 #15 38 37 37 5 0.000 0.000 0.046 N1 C2 H2 C3 #5 38 37 5 37 0.000 0.000 0.046 C3 C2 H2 N1 #3 37 37 5 38 0.000 0.000 0.046 C2 C3 N4 H3 #16 37 37 38 5 0.000 0.000 0.046 C2 C3 H3 N4 #6 37 37 5 38 0.000 0.000 0.046 N4 C3 H3 C2 #4 38 37 5 37 0.000 0.000 0.046 C101 C41 N4 O5 #8 37 37 38 6 0.000 0.000 0.035 C101 C41 O5 N4 #6 37 37 6 38 0.000 0.000 0.035 N4 C41 O5 C101 #2 38 37 6 37 0.000 0.000 0.035 O5 C51 C6 C91 #14 6 37 37 37 0.000 0.000 0.048 O5 C51 C91 C6 #10 6 37 37 37 0.000 0.000 0.048 C6 C51 C91 O5 #8 37 37 37 6 0.000 0.000 0.048 C51 C6 C7 H6 #17 37 37 37 5 0.000 0.000 0.015 C51 C6 H6 C7 #11 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C51 #9 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H7 #18 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C8 #12 37 37 5 37 0.000 0.000 0.015 C8 C7 H7 C6 #10 37 37 5 37 0.000 0.000 0.015 C7 C8 N9 H8 #19 37 37 38 5 0.000 0.000 0.046 C7 C8 H8 N9 #13 37 37 5 38 0.000 0.000 0.046 N9 C8 H8 C7 #11 38 37 5 37 0.000 0.000 0.046 S10 C91 C51 N9 #13 15 37 37 38 0.000 0.000 0.035 S10 C91 N9 C51 #9 15 37 38 37 0.000 0.000 0.035 C51 C91 N9 S10 #1 37 37 38 15 0.000 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S10 C101 #2 N1 #3 C2 15 37 38 37 0 -179.999 0.000 0.000 7.000 0.000 S10 C101 #2 C41 #7 N4 15 37 37 38 0 -180.000 0.000 0.000 7.000 0.000 S10 C101 #2 C41 #7 O5 15 37 37 6 0 0.008 0.000 0.000 7.000 0.000 S10 C91 #14 C51 #9 O5 15 37 37 6 0 -0.005 0.000 0.000 7.000 0.000 S10 C91 #14 C51 #9 C6 15 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 S10 C91 #14 N9 #13 C8 15 37 38 37 0 179.995 0.000 0.000 7.000 0.000 C101 S10 #1 C91 #14 C51 37 15 37 37 0 0.002 0.000 0.000 1.300 0.000 C101 S10 #1 C91 #14 N9 37 15 37 38 0 179.998 0.000 0.000 1.300 0.000 C101 N1 #3 C2 #4 C3 37 38 37 37 0 -0.006 0.000 0.000 7.000 0.000 C101 N1 #3 C2 #4 H2 37 38 37 5 0 179.999 0.000 0.000 7.000 0.000 C101 C41 #7 N4 #6 C3 37 37 38 37 0 0.003 0.000 0.000 7.000 0.000 C101 C41 #7 O5 #8 C51 37 37 6 37 0 -0.011 0.000 0.000 3.200 0.000 N1 C101 #2 S10 #1 C91 38 37 15 37 0 -179.996 0.000 0.000 1.300 0.000 N1 C101 #2 C41 #7 N4 38 37 37 38 0 -0.007 0.000 0.000 7.000 0.000 N1 C101 #2 C41 #7 O5 38 37 37 6 0 -180.000 0.000 0.000 7.000 0.000 N1 C2 #4 C3 #5 N4 38 37 37 38 0 0.002 0.000 0.000 7.000 0.000 N1 C2 #4 C3 #5 H3 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C2 N1 #3 C101 #2 C41 37 38 37 37 0 0.009 0.000 0.000 7.000 0.000 C2 C3 #5 N4 #6 C41 37 37 38 37 0 0.000 0.000 0.000 7.000 0.000 C3 N4 #6 C41 #7 O5 37 38 37 6 0 179.996 0.000 0.000 7.000 0.000 N4 C3 #5 C2 #4 H2 38 37 37 5 0 179.997 0.000 0.000 7.000 0.000 N4 C41 #7 O5 #8 C51 38 37 6 37 0 179.997 0.000 0.000 3.200 0.000 C41 C101 #2 S10 #1 C91 37 37 15 37 0 -0.004 0.000 0.000 1.300 0.000 C41 N4 #6 C3 #5 H3 37 38 37 5 0 179.999 0.000 0.000 7.000 0.000 C41 O5 #8 C51 #9 C6 37 6 37 37 0 -179.997 0.000 0.000 3.200 0.000 C41 O5 #8 C51 #9 C91 37 6 37 37 0 0.009 0.000 0.000 3.200 0.000 O5 C51 #9 C6 #10 C7 6 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 O5 C51 #9 C6 #10 H6 6 37 37 5 0 0.007 0.000 0.000 7.000 0.000 O5 C51 #9 C91 #14 N9 6 37 37 38 0 180.000 0.000 0.000 7.000 0.000 C51 C6 #10 C7 #11 C8 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C51 C6 #10 C7 #11 H7 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C51 C91 #14 N9 #13 C8 37 37 38 37 0 -0.009 0.000 0.000 7.000 0.000 C6 C51 #9 C91 #14 N9 37 37 37 38 0 0.006 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 N9 37 37 37 38 0 -0.007 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H8 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C7 C6 #10 C51 #9 C91 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C7 C8 #12 N9 #13 C91 37 37 38 37 0 0.010 0.000 0.000 7.000 0.000 C8 C7 #11 C6 #10 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 N9 C8 #12 C7 #11 H7 38 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C91 C51 #9 C6 #10 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C91 N9 #13 C8 #12 H8 37 38 37 5 0 -179.997 0.000 0.000 7.000 0.000 H2 C2 #4 C3 #5 H3 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H6 C6 #10 C7 #11 H7 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 H7 C7 #11 C8 #12 H8 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 82.558 29.409 51.729 -22.320 53.149 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 S10 #1 3.901 -0.060 0.433 -0.494 -2.047 4.286 0.134 C3 #5 S10 #1 4.452 -0.127 0.082 -0.208 -2.396 4.286 0.134 C3 #5 C101 #2 2.691 5.649 8.004 -2.355 5.983 4.193 0.068 N4 #6 S10 #1 4.050 -0.123 0.149 -0.272 7.645 4.110 0.123 N4 #6 N1 #3 2.818 1.037 1.932 -0.894 33.377 3.735 0.072 C41 #7 C2 #4 2.686 5.730 8.109 -2.379 5.716 4.193 0.068 O5 #8 S10 #1 3.183 0.954 2.079 -1.125 2.580 4.057 0.117 O5 #8 N1 #3 3.685 -0.073 0.065 -0.138 6.821 3.652 0.073 O5 #8 C2 #4 4.052 -0.061 0.043 -0.104 -2.137 3.936 0.063 O5 #8 C3 #5 3.506 -0.002 0.264 -0.266 -1.849 3.936 0.063 C51 #9 C101 #2 2.886 2.868 4.379 -1.510 2.880 4.193 0.068 C51 #9 N1 #3 4.246 -0.058 0.030 -0.088 -3.954 3.995 0.065 C51 #9 C3 #5 4.677 -0.050 0.016 -0.066 0.927 4.193 0.068 C51 #9 N4 #6 3.555 -0.001 0.279 -0.280 -3.534 3.995 0.065 C6 #10 S10 #1 4.048 -0.113 0.275 -0.388 1.851 4.286 0.134 C6 #10 C101 #2 4.277 -0.067 0.053 -0.119 -4.737 4.193 0.068 C6 #10 N4 #6 4.592 -0.042 0.011 -0.052 6.653 3.995 0.065 C6 #10 C41 #7 3.612 0.067 0.425 -0.358 -4.004 4.193 0.068 C7 #11 S10 #1 4.510 -0.122 0.069 -0.191 2.217 4.286 0.134 C7 #11 C41 #7 4.790 -0.045 0.012 -0.057 -4.039 4.193 0.068 C7 #11 O5 #8 3.619 -0.037 0.180 -0.217 1.680 3.936 0.063 C8 #12 S10 #1 3.908 -0.064 0.424 -0.488 -2.044 4.286 0.134 C8 #12 O5 #8 4.099 -0.059 0.037 -0.096 -2.113 3.936 0.063 C8 #12 C51 #9 2.736 4.853 6.974 -2.121 1.180 4.193 0.068 N9 #13 C101 #2 3.980 -0.065 0.069 -0.134 -15.767 3.995 0.065 N9 #13 C41 #7 4.264 -0.057 0.028 -0.085 -18.732 3.995 0.065 N9 #13 O5 #8 3.694 -0.073 0.063 -0.136 6.804 3.652 0.073 N9 #13 C6 #10 2.780 2.465 3.823 -1.359 8.184 3.995 0.065 C91 #14 N1 #3 3.986 -0.065 0.067 -0.133 -15.743 3.995 0.065 C91 #14 N4 #6 4.255 -0.058 0.029 -0.087 -19.682 3.995 0.065 C91 #14 C41 #7 2.907 2.656 4.098 -1.442 13.603 4.193 0.068 C91 #14 C7 #11 2.748 4.650 6.710 -2.060 -5.494 4.193 0.068 H2 #15 C101 #2 3.276 0.022 0.150 -0.128 4.623 3.793 0.025 H2 #15 N4 #6 3.375 -0.032 0.042 -0.074 -6.762 3.450 0.032 H2 #15 C41 #7 3.770 -0.025 0.027 -0.051 5.117 3.793 0.025 H3 #16 C101 #2 3.775 -0.025 0.026 -0.051 5.359 3.793 0.025 H3 #16 N1 #3 3.375 -0.032 0.042 -0.074 -6.763 3.450 0.032 H3 #16 C41 #7 3.273 0.023 0.151 -0.128 4.413 3.793 0.025 H3 #16 H2 #15 2.520 0.035 0.161 -0.126 2.180 2.970 0.022 H6 #17 C41 #7 3.906 -0.024 0.017 -0.041 4.942 3.793 0.025 H6 #17 O5 #8 2.537 0.434 0.841 -0.407 -2.382 3.325 0.035 H6 #17 C8 #12 3.366 0.001 0.108 -0.107 1.750 3.793 0.025 H6 #17 C91 #14 3.382 -0.001 0.102 -0.104 4.479 3.793 0.025 H7 #18 C51 #9 3.405 -0.005 0.094 -0.099 0.892 3.793 0.025 H7 #18 N9 #13 3.381 -0.032 0.041 -0.073 -6.752 3.450 0.032 H7 #18 C91 #14 3.832 -0.024 0.022 -0.046 5.280 3.793 0.025 H7 #18 H6 #17 2.495 0.047 0.181 -0.134 2.202 2.970 0.022 H8 #19 C51 #9 3.821 -0.024 0.022 -0.047 1.062 3.793 0.025 H8 #19 C6 #10 3.375 0.000 0.105 -0.105 -1.636 3.793 0.025 H8 #19 C91 #14 3.280 0.021 0.147 -0.126 4.616 3.793 0.025 H8 #19 H7 #18 2.501 0.044 0.176 -0.132 2.197 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-DIMETHYLAMINO-4,4-DIMETHYL-2-OXO-4H-IMIDAZOLIUM-1-TRIFLUO 981051410 New Structure Name/Conformational Index: DERZUV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NCN+ C2 #2 CONN O2 #3 O=CN N3 #4 NC=O C4 #5 CR C5 #6 CNN+ N6 #7 N=C C7 #8 C=N O7 #9 OM2 C8 #10 CR F81 #11 F F82 #12 F F83 #13 F C9 #14 CR C10 #15 CR N11 #16 NCN+ C12 #17 CR C13 #18 CR H3 #19 HNCO H91 #20 HC H92 #21 HC H93 #22 HC H101 #23 HC H102 #24 HC H103 #25 HC H121 #26 HC H122 #27 HC H123 #28 HC H131 #29 HC H132 #30 HC H133 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 55 C2 #2 3 O2 #3 7 N3 #4 10 C4 #5 1 C5 #6 57 N6 #7 9 C7 #8 3 O7 #9 35 C8 #10 1 F81 #11 11 F82 #12 11 F83 #13 11 C9 #14 1 C10 #15 1 N11 #16 55 C12 #17 1 C13 #18 1 H3 #19 28 H91 #20 5 H92 #21 5 H93 #22 5 H101 #23 5 H102 #24 5 H103 #25 5 H121 #26 5 H122 #27 5 H123 #28 5 H131 #29 5 H132 #30 5 H133 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.500 C2 #2 0.000 O2 #3 0.000 N3 #4 0.000 C4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C7 #8 0.000 O7 #9 -1.000 C8 #10 0.000 F81 #11 0.000 F82 #12 0.000 F83 #13 0.000 C9 #14 0.000 C10 #15 0.000 N11 #16 0.500 C12 #17 0.000 C13 #18 0.000 H3 #19 0.000 H91 #20 0.000 H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H121 #26 0.000 H122 #27 0.000 H123 #28 0.000 H131 #29 0.000 H132 #30 0.000 H133 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.405 C2 #2 1.011 O2 #3 -0.570 N3 #4 -0.730 C4 #5 0.405 C5 #6 0.604 N6 #7 -0.280 C7 #8 0.250 O7 #9 -0.861 C8 #10 1.081 F81 #11 -0.340 F82 #12 -0.340 F83 #13 -0.340 C9 #14 0.000 C10 #15 0.000 N11 #16 -0.833 C12 #17 0.489 C13 #18 0.489 H3 #19 0.370 H91 #20 0.000 H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H121 #26 0.000 H122 #27 0.000 H123 #28 0.000 H131 #29 0.000 H132 #30 0.000 H133 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 72.73798 Bond Stretching 6.19311 Angle Bending 16.66163 Out-of-Plane Bending -0.59441 Stretch-Bend -0.35952 Bond Torsion Rotatable Bonds 11.17982 Ring Bonds 5.99805 Total Torsion 17.17787 Nonbonded vdW Repulsion 56.79328 vdW Attraction -34.98669 Net vdW 21.80659 Electrostatic 11.85270 RMS gradient = 3.09E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 55 3 0 1.426 1.422 0.004 0.005 4.886 N1 #1 C5 #6 55 57 0 1.344 1.319 0.025 0.312 7.227 N1 #1 N6 #7 55 9 0 1.423 1.383 0.040 0.412 3.825 C2 #2 O2 #3 3 7 0 1.215 1.222 -0.007 0.052 12.950 C2 #2 N3 #4 3 10 0 1.359 1.369 -0.010 0.047 5.829 N3 #4 C4 #5 10 1 0 1.453 1.436 0.017 0.094 4.664 N3 #4 H3 #19 10 28 0 1.010 1.015 -0.005 0.010 6.663 C4 #5 C5 #6 1 57 0 1.530 1.461 0.069 1.383 4.669 C4 #5 C9 #14 1 1 0 1.530 1.508 0.022 0.144 4.258 C4 #5 C10 #15 1 1 0 1.525 1.508 0.017 0.085 4.258 C5 #6 N11 #16 57 55 0 1.354 1.319 0.035 0.588 7.227 N6 #7 C7 #8 9 3 0 1.317 1.290 0.027 0.502 10.077 C7 #8 O7 #9 3 35 0 1.261 1.237 0.024 0.424 11.012 C7 #8 C8 #10 3 1 0 1.576 1.492 0.084 1.795 4.190 C8 #10 F81 #11 1 11 0 1.366 1.360 0.006 0.013 6.011 C8 #10 F82 #12 1 11 0 1.370 1.360 0.010 0.040 6.011 C8 #10 F83 #13 1 11 0 1.363 1.360 0.003 0.003 6.011 C9 #14 H91 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #14 H92 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #14 H93 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766 C10 #15 H101 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766 C10 #15 H102 #24 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #15 H103 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 N11 #16 C12 #17 55 1 0 1.467 1.454 0.013 0.055 4.646 N11 #16 C13 #18 55 1 0 1.479 1.454 0.025 0.200 4.646 C12 #17 H121 #26 1 5 0 1.088 1.093 -0.005 0.009 4.766 C12 #17 H122 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #17 H123 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #18 H131 #29 1 5 0 1.096 1.093 0.003 0.002 4.766 C13 #18 H132 #30 1 5 0 1.091 1.093 -0.002 0.001 4.766 C13 #18 H133 #31 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 6.1931 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C5 3 55 57 0 111.697 123.573 -11.876 3.191 0.953 C2 N1 #1 N6 3 55 9 0 119.515 121.298 -1.783 0.074 1.053 C5 N1 #1 N6 57 55 9 0 128.398 126.373 2.025 0.089 1.001 N1 C2 #2 O2 55 3 7 0 126.058 120.056 6.002 0.952 1.258 N1 C2 #2 N3 55 3 10 0 105.579 109.590 -4.011 0.466 1.286 O2 C2 #2 N3 7 3 10 0 128.297 127.152 1.145 0.026 0.907 C2 N3 #4 C4 3 10 1 0 112.649 119.600 -6.951 0.912 0.821 C2 N3 #4 H3 3 10 28 0 116.873 120.277 -3.404 0.150 0.575 C4 N3 #4 H3 1 10 28 0 124.755 120.066 4.689 0.257 0.552 N3 C4 #5 C5 10 1 57 0 100.253 103.622 -3.369 0.323 1.268 N3 C4 #5 C9 10 1 1 0 108.406 109.960 -1.554 0.056 1.050 N3 C4 #5 C10 10 1 1 0 108.045 109.960 -1.915 0.086 1.050 C5 C4 #5 C9 57 1 1 0 112.221 109.900 2.321 0.118 1.012 C5 C4 #5 C10 57 1 1 0 114.288 109.900 4.388 0.414 1.012 C9 C4 #5 C10 1 1 1 0 112.657 109.608 3.049 0.170 0.851 N1 C5 #6 C4 55 57 1 0 107.487 117.865 -10.378 2.575 1.017 N1 C5 #6 N11 55 57 55 0 128.032 126.476 1.556 0.045 0.855 C4 C5 #6 N11 1 57 55 0 124.477 117.865 6.612 0.930 1.017 N1 N6 #7 C7 55 9 3 0 110.850 106.195 4.655 0.658 1.431 N6 C7 #8 O7 9 3 35 0 127.987 134.470 -6.483 1.015 1.054 N6 C7 #8 C8 9 3 1 0 112.127 119.788 -7.661 1.326 0.978 O7 C7 #8 C8 35 3 1 0 119.836 122.808 -2.972 0.209 1.058 C7 C8 #10 F81 3 1 11 0 112.338 110.328 2.010 0.104 1.189 C7 C8 #10 F82 3 1 11 0 110.596 110.328 0.268 0.002 1.189 C7 C8 #10 F83 3 1 11 0 115.099 110.328 4.771 0.573 1.189 F81 C8 #10 F82 11 1 11 0 105.642 106.081 -0.439 0.007 1.638 F81 C8 #10 F83 11 1 11 0 106.334 106.081 0.253 0.002 1.638 F82 C8 #10 F83 11 1 11 0 106.208 106.081 0.127 0.001 1.638 C4 C9 #14 H91 1 1 5 0 110.729 110.549 0.180 0.000 0.636 C4 C9 #14 H92 1 1 5 0 111.424 110.549 0.875 0.011 0.636 C4 C9 #14 H93 1 1 5 0 112.748 110.549 2.199 0.066 0.636 H91 C9 #14 H92 5 1 5 0 107.082 108.836 -1.754 0.035 0.516 H91 C9 #14 H93 5 1 5 0 107.346 108.836 -1.490 0.025 0.516 H92 C9 #14 H93 5 1 5 0 107.236 108.836 -1.600 0.029 0.516 C4 C10 #15 H101 1 1 5 0 112.512 110.549 1.963 0.053 0.636 C4 C10 #15 H102 1 1 5 0 110.913 110.549 0.364 0.002 0.636 C4 C10 #15 H103 1 1 5 0 111.134 110.549 0.585 0.005 0.636 H101 C10 #15 H102 5 1 5 0 106.803 108.836 -2.033 0.047 0.516 H101 C10 #15 H103 5 1 5 0 107.847 108.836 -0.989 0.011 0.516 H102 C10 #15 H103 5 1 5 0 107.384 108.836 -1.452 0.024 0.516 C5 N11 #16 C12 57 55 1 0 125.656 120.606 5.050 0.405 0.751 C5 N11 #16 C13 57 55 1 0 119.391 120.606 -1.215 0.025 0.751 C12 N11 #16 C13 1 55 1 0 114.944 119.946 -5.002 0.540 0.951 N11 C12 #17 H121 55 1 5 0 111.564 108.507 3.057 0.173 0.861 N11 C12 #17 H122 55 1 5 0 109.191 108.507 0.684 0.009 0.861 N11 C12 #17 H123 55 1 5 0 110.064 108.507 1.557 0.045 0.861 H121 C12 #17 H122 5 1 5 0 110.527 108.836 1.691 0.032 0.516 H121 C12 #17 H123 5 1 5 0 106.752 108.836 -2.084 0.050 0.516 H122 C12 #17 H123 5 1 5 0 108.682 108.836 -0.154 0.000 0.516 N11 C13 #18 H131 55 1 5 0 109.671 108.507 1.164 0.025 0.861 N11 C13 #18 H132 55 1 5 0 109.916 108.507 1.409 0.037 0.861 N11 C13 #18 H133 55 1 5 0 110.597 108.507 2.090 0.081 0.861 H131 C13 #18 H132 5 1 5 0 108.066 108.836 -0.770 0.007 0.516 H131 C13 #18 H133 5 1 5 0 106.323 108.836 -2.513 0.073 0.516 H132 C13 #18 H133 5 1 5 0 112.155 108.836 3.319 0.122 0.516 TOTAL ANGLE STRAIN ENERGY = 16.6616 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C5 3 55 57 0 111.697 -11.876 0.004 -0.035 0.300 C5 N1 #1 C2 57 55 3 0 111.697 -11.876 0.025 -0.225 0.300 C2 N1 #1 N6 3 55 9 0 119.515 -1.783 0.004 -0.005 0.300 N6 N1 #1 C2 9 55 3 0 119.515 -1.783 0.040 -0.054 0.300 C5 N1 #1 N6 57 55 9 0 128.398 2.025 0.025 0.038 0.300 N6 N1 #1 C5 9 55 57 0 128.398 2.025 0.040 0.061 0.300 N1 C2 #2 O2 55 3 7 0 126.058 6.002 0.004 0.018 0.300 O2 C2 #2 N1 7 3 55 0 126.058 6.002 -0.007 -0.034 0.300 N1 C2 #2 N3 55 3 10 0 105.579 -4.011 0.004 -0.012 0.300 N3 C2 #2 N1 10 3 55 0 105.579 -4.011 -0.010 0.032 0.300 O2 C2 #2 N3 7 3 10 0 128.297 1.145 -0.007 -0.016 0.771 N3 C2 #2 O2 10 3 7 0 128.297 1.145 -0.010 -0.011 0.353 C2 N3 #4 C4 3 10 1 0 112.649 -6.951 -0.010 0.062 0.340 C4 N3 #4 C2 1 10 3 0 112.649 -6.951 0.017 0.006 -0.021 C2 N3 #4 H3 3 10 28 0 116.873 -3.404 -0.010 0.012 0.137 H3 N3 #4 C2 28 10 3 0 116.873 -3.404 -0.005 0.003 0.066 C4 N3 #4 H3 1 10 28 0 124.755 4.689 0.017 0.031 0.155 H3 N3 #4 C4 28 10 1 0 124.755 4.689 -0.005 0.003 -0.051 N3 C4 #5 C5 10 1 57 0 100.253 -3.369 0.017 -0.043 0.300 C5 C4 #5 N3 57 1 10 0 100.253 -3.369 0.069 -0.174 0.300 N3 C4 #5 C9 10 1 1 0 108.406 -1.554 0.017 -0.022 0.338 C9 C4 #5 N3 1 1 10 0 108.406 -1.554 0.022 -0.016 0.187 N3 C4 #5 C10 10 1 1 0 108.045 -1.915 0.017 -0.028 0.338 C10 C4 #5 N3 1 1 10 0 108.045 -1.915 0.017 -0.015 0.187 C5 C4 #5 C9 57 1 1 0 112.221 2.321 0.069 0.120 0.300 C9 C4 #5 C5 1 1 57 0 112.221 2.321 0.022 0.039 0.300 C5 C4 #5 C10 57 1 1 0 114.288 4.388 0.069 0.227 0.300 C10 C4 #5 C5 1 1 57 0 114.288 4.388 0.017 0.056 0.300 C9 C4 #5 C10 1 1 1 0 112.657 3.049 0.022 0.035 0.206 C10 C4 #5 C9 1 1 1 0 112.657 3.049 0.017 0.027 0.206 N1 C5 #6 C4 55 57 1 0 107.487 -10.378 0.025 -0.197 0.300 C4 C5 #6 N1 1 57 55 0 107.487 -10.378 0.069 -0.537 0.300 N1 C5 #6 N11 55 57 55 0 128.032 1.556 0.025 0.012 0.125 N11 C5 #6 N1 55 57 55 0 128.032 1.556 0.035 0.017 0.125 C4 C5 #6 N11 1 57 55 0 124.477 6.612 0.069 0.342 0.300 N11 C5 #6 C4 55 57 1 0 124.477 6.612 0.035 0.173 0.300 N1 N6 #7 C7 55 9 3 0 110.850 4.655 0.040 0.141 0.300 C7 N6 #7 N1 3 9 55 0 110.850 4.655 0.027 0.095 0.300 N6 C7 #8 O7 9 3 35 0 127.987 -6.483 0.027 -0.132 0.300 O7 C7 #8 N6 35 3 9 0 127.987 -6.483 0.024 -0.116 0.300 N6 C7 #8 C8 9 3 1 0 112.127 -7.661 0.027 -0.156 0.300 C8 C7 #8 N6 1 3 9 0 112.127 -7.661 0.084 -0.483 0.300 O7 C7 #8 C8 35 3 1 0 119.836 -2.972 0.024 -0.053 0.300 C8 C7 #8 O7 1 3 35 0 119.836 -2.972 0.084 -0.188 0.300 C7 C8 #10 F81 3 1 11 0 112.338 2.010 0.084 0.127 0.300 F81 C8 #10 C7 11 1 3 0 112.338 2.010 0.006 0.008 0.300 C7 C8 #10 F82 3 1 11 0 110.596 0.268 0.084 0.017 0.300 F82 C8 #10 C7 11 1 3 0 110.596 0.268 0.010 0.002 0.300 C7 C8 #10 F83 3 1 11 0 115.099 4.771 0.084 0.301 0.300 F83 C8 #10 C7 11 1 3 0 115.099 4.771 0.003 0.010 0.300 F81 C8 #10 F82 11 1 11 0 105.642 -0.439 0.006 -0.004 0.586 F82 C8 #10 F81 11 1 11 0 105.642 -0.439 0.010 -0.006 0.586 F81 C8 #10 F83 11 1 11 0 106.334 0.253 0.006 0.002 0.586 F83 C8 #10 F81 11 1 11 0 106.334 0.253 0.003 0.001 0.586 F82 C8 #10 F83 11 1 11 0 106.208 0.127 0.010 0.002 0.586 F83 C8 #10 F82 11 1 11 0 106.208 0.127 0.003 0.001 0.586 C4 C9 #14 H91 1 1 5 0 110.729 0.180 0.022 0.002 0.227 H91 C9 #14 C4 5 1 1 0 110.729 0.180 0.003 0.000 0.070 C4 C9 #14 H92 1 1 5 0 111.424 0.875 0.022 0.011 0.227 H92 C9 #14 C4 5 1 1 0 111.424 0.875 0.003 0.000 0.070 C4 C9 #14 H93 1 1 5 0 112.748 2.199 0.022 0.028 0.227 H93 C9 #14 C4 5 1 1 0 112.748 2.199 -0.001 -0.001 0.070 H91 C9 #14 H92 5 1 5 0 107.082 -1.754 0.003 -0.002 0.115 H92 C9 #14 H91 5 1 5 0 107.082 -1.754 0.003 -0.001 0.115 H91 C9 #14 H93 5 1 5 0 107.346 -1.490 0.003 -0.001 0.115 H93 C9 #14 H91 5 1 5 0 107.346 -1.490 -0.001 0.001 0.115 H92 C9 #14 H93 5 1 5 0 107.236 -1.600 0.003 -0.001 0.115 H93 C9 #14 H92 5 1 5 0 107.236 -1.600 -0.001 0.001 0.115 C4 C10 #15 H101 1 1 5 0 112.512 1.963 0.017 0.019 0.227 H101 C10 #15 C4 5 1 1 0 112.512 1.963 -0.001 0.000 0.070 C4 C10 #15 H102 1 1 5 0 110.913 0.364 0.017 0.004 0.227 H102 C10 #15 C4 5 1 1 0 110.913 0.364 0.004 0.000 0.070 C4 C10 #15 H103 1 1 5 0 111.134 0.585 0.017 0.006 0.227 H103 C10 #15 C4 5 1 1 0 111.134 0.585 0.003 0.000 0.070 H101 C10 #15 H102 5 1 5 0 106.803 -2.033 -0.001 0.000 0.115 H102 C10 #15 H101 5 1 5 0 106.803 -2.033 0.004 -0.002 0.115 H101 C10 #15 H103 5 1 5 0 107.847 -0.989 -0.001 0.000 0.115 H103 C10 #15 H101 5 1 5 0 107.847 -0.989 0.003 -0.001 0.115 H102 C10 #15 H103 5 1 5 0 107.384 -1.452 0.004 -0.002 0.115 H103 C10 #15 H102 5 1 5 0 107.384 -1.452 0.003 -0.001 0.115 C5 N11 #16 C12 57 55 1 0 125.656 5.050 0.035 0.093 0.211 C12 N11 #16 C5 1 55 57 0 125.656 5.050 0.013 0.027 0.166 C5 N11 #16 C13 57 55 1 0 119.391 -1.215 0.035 -0.022 0.211 C13 N11 #16 C5 1 55 57 0 119.391 -1.215 0.025 -0.013 0.166 C12 N11 #16 C13 1 55 1 0 114.944 -5.002 0.013 -0.049 0.300 C13 N11 #16 C12 1 55 1 0 114.944 -5.002 0.025 -0.095 0.300 N11 C12 #17 H121 55 1 5 0 111.564 3.057 0.013 0.040 0.397 H121 C12 #17 N11 5 1 55 0 111.564 3.057 -0.005 -0.001 0.030 N11 C12 #17 H122 55 1 5 0 109.191 0.684 0.013 0.009 0.397 H122 C12 #17 N11 5 1 55 0 109.191 0.684 0.000 0.000 0.030 N11 C12 #17 H123 55 1 5 0 110.064 1.557 0.013 0.020 0.397 H123 C12 #17 N11 5 1 55 0 110.064 1.557 0.002 0.000 0.030 H121 C12 #17 H122 5 1 5 0 110.527 1.691 -0.005 -0.003 0.115 H122 C12 #17 H121 5 1 5 0 110.527 1.691 0.000 0.000 0.115 H121 C12 #17 H123 5 1 5 0 106.752 -2.084 -0.005 0.003 0.115 H123 C12 #17 H121 5 1 5 0 106.752 -2.084 0.002 -0.001 0.115 H122 C12 #17 H123 5 1 5 0 108.682 -0.154 0.000 0.000 0.115 H123 C12 #17 H122 5 1 5 0 108.682 -0.154 0.002 0.000 0.115 N11 C13 #18 H131 55 1 5 0 109.671 1.164 0.025 0.029 0.397 H131 C13 #18 N11 5 1 55 0 109.671 1.164 0.003 0.000 0.030 N11 C13 #18 H132 55 1 5 0 109.916 1.409 0.025 0.035 0.397 H132 C13 #18 N11 5 1 55 0 109.916 1.409 -0.002 0.000 0.030 N11 C13 #18 H133 55 1 5 0 110.597 2.090 0.025 0.052 0.397 H133 C13 #18 N11 5 1 55 0 110.597 2.090 0.000 0.000 0.030 H131 C13 #18 H132 5 1 5 0 108.066 -0.770 0.003 -0.001 0.115 H132 C13 #18 H131 5 1 5 0 108.066 -0.770 -0.002 0.000 0.115 H131 C13 #18 H133 5 1 5 0 106.323 -2.513 0.003 -0.002 0.115 H133 C13 #18 H131 5 1 5 0 106.323 -2.513 0.000 0.000 0.115 H132 C13 #18 H133 5 1 5 0 112.155 3.319 -0.002 -0.001 0.115 H133 C13 #18 H132 5 1 5 0 112.155 3.319 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3595 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C5 N6 #7 3 55 57 9 5.719 0.014 0.020 C2 N1 N6 C5 #6 3 55 9 57 -6.108 0.016 0.020 C5 N1 N6 C2 #2 57 55 9 3 6.785 0.020 0.020 N1 C2 O2 N3 #4 55 3 7 10 -2.664 0.018 0.113 N1 C2 N3 O2 #3 55 3 10 7 2.236 0.012 0.113 O2 C2 N3 N1 #1 7 3 10 55 -2.744 0.019 0.113 C2 N3 C4 H3 #19 3 10 1 28 -22.427 -0.221 -0.020 C2 N3 H3 C4 #5 3 10 28 1 23.248 -0.237 -0.020 C4 N3 H3 C2 #2 1 10 28 3 -25.375 -0.282 -0.020 N1 C5 C4 N11 #16 55 57 1 55 -0.540 0.001 0.080 N1 C5 N11 C4 #5 55 57 55 1 0.653 0.001 0.080 C4 C5 N11 N1 #1 1 57 55 55 -0.624 0.001 0.080 N6 C7 O7 C8 #10 9 3 35 1 -2.423 0.017 0.130 N6 C7 C8 O7 #9 9 3 1 35 2.061 0.012 0.130 O7 C7 C8 N6 #7 35 3 1 9 -2.201 0.014 0.130 C5 N11 C12 C13 #18 57 55 1 1 1.054 0.000 0.020 C5 N11 C13 C12 #17 57 55 1 1 -0.983 0.000 0.020 C12 N11 C13 C5 #6 1 55 1 57 0.944 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5944 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #4 C4 55 3 10 1 5 12.428 0.278 0.000 6.000 0.000 N1 C2 #2 N3 #4 H3 55 3 10 28 0 167.107 0.299 0.000 6.000 0.000 N1 C5 #6 C4 #5 N3 55 57 1 10 5 12.875 0.000 0.000 0.000 0.000 N1 C5 #6 C4 #5 C9 55 57 1 1 0 -101.991 0.000 0.000 0.000 0.000 N1 C5 #6 C4 #5 C10 55 57 1 1 0 128.151 0.000 0.000 0.000 0.000 N1 C5 #6 N11 #16 C12 55 57 55 1 0 174.850 0.096 -0.428 12.044 0.000 N1 C5 #6 N11 #16 C13 55 57 55 1 0 -3.940 -0.371 -0.428 12.044 0.000 N1 N6 #7 C7 #8 O7 55 9 3 35 0 2.529 0.031 0.000 16.000 0.000 N1 N6 #7 C7 #8 C8 55 9 3 1 0 179.914 0.000 0.000 16.000 0.000 C2 N1 #1 C5 #6 C4 3 55 57 1 5 -6.628 0.064 0.000 4.800 0.000 C2 N1 #1 C5 #6 N11 3 55 57 55 0 172.687 0.162 0.000 10.000 0.000 C2 N1 #1 N6 #7 C7 3 55 9 3 0 96.232 4.743 0.000 4.800 0.000 C2 N3 #4 C4 #5 C5 3 10 1 57 5 -15.581 0.000 0.000 0.000 0.000 C2 N3 #4 C4 #5 C9 3 10 1 1 0 102.145 1.013 -1.027 0.694 0.948 C2 N3 #4 C4 #5 C10 3 10 1 1 0 -135.484 0.994 -1.027 0.694 0.948 O2 C2 #2 N1 #1 C5 7 3 55 57 0 179.644 0.000 0.000 4.800 0.000 O2 C2 #2 N1 #1 N6 7 3 55 9 0 6.220 0.056 0.000 4.800 0.000 O2 C2 #2 N3 #4 C4 7 3 10 1 0 -170.421 0.163 -0.319 6.294 -0.147 O2 C2 #2 N3 #4 H3 7 3 10 28 0 -15.742 1.393 1.435 4.975 -0.454 N3 C2 #2 N1 #1 C5 10 3 55 57 0 -3.122 0.014 0.000 4.800 0.000 N3 C2 #2 N1 #1 N6 10 3 55 9 0 -176.546 0.017 0.000 4.800 0.000 N3 C4 #5 C5 #6 N11 10 1 57 55 0 -166.470 0.000 0.000 0.000 0.000 N3 C4 #5 C9 #14 H91 10 1 1 5 0 60.177 0.000 0.000 0.000 0.427 N3 C4 #5 C9 #14 H92 10 1 1 5 0 -58.893 0.000 0.000 0.000 0.427 N3 C4 #5 C9 #14 H93 10 1 1 5 0 -179.535 0.000 0.000 0.000 0.427 N3 C4 #5 C10 #15 H101 10 1 1 5 0 -172.333 0.017 0.000 0.000 0.427 N3 C4 #5 C10 #15 H102 10 1 1 5 0 -52.770 0.015 0.000 0.000 0.427 N3 C4 #5 C10 #15 H103 10 1 1 5 0 66.611 0.013 0.000 0.000 0.427 C4 C5 #6 N1 #1 N6 1 57 55 9 0 166.067 0.580 0.000 10.000 0.000 C4 C5 #6 N11 #16 C12 1 57 55 1 0 -5.943 0.107 0.000 10.000 0.000 C4 C5 #6 N11 #16 C13 1 57 55 1 0 175.267 0.068 0.000 10.000 0.000 C5 N1 #1 N6 #7 C7 57 55 9 3 0 -75.965 4.518 0.000 4.800 0.000 C5 C4 #5 N3 #4 H3 57 1 10 28 0 -167.913 0.029 0.000 0.000 0.300 C5 C4 #5 C9 #14 H91 57 1 1 5 0 169.968 0.020 0.000 0.000 0.300 C5 C4 #5 C9 #14 H92 57 1 1 5 0 50.897 0.017 0.000 0.000 0.300 C5 C4 #5 C9 #14 H93 57 1 1 5 0 -69.744 0.019 0.000 0.000 0.300 C5 C4 #5 C10 #15 H101 57 1 1 5 0 77.034 0.056 0.000 0.000 0.300 C5 C4 #5 C10 #15 H102 57 1 1 5 0 -163.403 0.053 0.000 0.000 0.300 C5 C4 #5 C10 #15 H103 57 1 1 5 0 -44.022 0.050 0.000 0.000 0.300 C5 N11 #16 C12 #17 H121 57 55 1 5 0 -34.637 -0.054 0.000 -0.058 -0.092 C5 N11 #16 C12 #17 H122 57 55 1 5 0 87.828 -0.099 0.000 -0.058 -0.092 C5 N11 #16 C12 #17 H123 57 55 1 5 0 -152.950 -0.051 0.000 -0.058 -0.092 C5 N11 #16 C13 #18 H131 57 55 1 5 0 -159.671 -0.031 0.000 -0.058 -0.092 C5 N11 #16 C13 #18 H132 57 55 1 5 0 81.657 -0.083 0.000 -0.058 -0.092 C5 N11 #16 C13 #18 H133 57 55 1 5 0 -42.722 -0.044 0.000 -0.058 -0.092 N6 N1 #1 C5 #6 N11 9 55 57 55 0 -14.618 0.637 0.000 10.000 0.000 N6 C7 #8 C8 #10 F81 9 3 1 11 0 44.940 0.244 0.000 0.400 0.300 N6 C7 #8 C8 #10 F82 9 3 1 11 0 -72.824 0.398 0.000 0.400 0.300 N6 C7 #8 C8 #10 F83 9 3 1 11 0 166.825 0.055 0.000 0.400 0.300 O7 C7 #8 C8 #10 F81 35 3 1 11 0 -137.436 0.425 0.000 0.400 0.300 O7 C7 #8 C8 #10 F82 35 3 1 11 0 104.800 0.629 0.000 0.400 0.300 O7 C7 #8 C8 #10 F83 35 3 1 11 0 -15.552 0.282 0.000 0.400 0.300 C9 C4 #5 N3 #4 H3 1 1 10 28 0 -50.187 0.250 0.552 -0.380 0.326 C9 C4 #5 C5 #6 N11 1 1 57 55 0 78.663 0.000 0.000 0.000 0.000 C9 C4 #5 C10 #15 H101 1 1 1 5 0 -52.607 0.126 0.639 -0.630 0.264 C9 C4 #5 C10 #15 H102 1 1 1 5 0 66.955 -0.080 0.639 -0.630 0.264 C9 C4 #5 C10 #15 H103 1 1 1 5 0 -173.663 0.001 0.639 -0.630 0.264 C10 C4 #5 N3 #4 H3 1 1 10 28 0 72.184 0.048 0.552 -0.380 0.326 C10 C4 #5 C5 #6 N11 1 1 57 55 0 -51.195 0.000 0.000 0.000 0.000 C10 C4 #5 C9 #14 H91 1 1 1 5 0 -59.339 0.016 0.639 -0.630 0.264 C10 C4 #5 C9 #14 H92 1 1 1 5 0 -178.409 0.000 0.639 -0.630 0.264 C10 C4 #5 C9 #14 H93 1 1 1 5 0 60.949 -0.007 0.639 -0.630 0.264 C12 N11 #16 C13 #18 H131 1 55 1 5 0 21.413 0.000 0.000 0.000 0.000 C12 N11 #16 C13 #18 H132 1 55 1 5 0 -97.259 0.000 0.000 0.000 0.000 C12 N11 #16 C13 #18 H133 1 55 1 5 0 138.362 0.000 0.000 0.000 0.000 C13 N11 #16 C12 #17 H121 1 55 1 5 0 144.201 0.000 0.000 0.000 0.000 C13 N11 #16 C12 #17 H122 1 55 1 5 0 -93.334 0.000 0.000 0.000 0.000 C13 N11 #16 C12 #17 H123 1 55 1 5 0 25.888 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 17.1779 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 44.839 21.807 56.793 -34.987 11.853 11.180 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 O2 #3 3.516 -0.053 0.148 -0.202 -16.128 3.747 0.067 C5 #6 O2 #3 3.455 -0.048 0.169 -0.218 -24.458 3.717 0.067 N6 #7 O2 #3 2.856 0.625 1.334 -0.710 13.678 3.655 0.072 N6 #7 N3 #4 3.563 -0.050 0.185 -0.235 14.093 3.841 0.072 N6 #7 C4 #5 3.709 -0.064 0.118 -0.182 -7.515 3.867 0.069 C7 #8 C2 #2 3.181 0.417 1.001 -0.584 19.484 3.984 0.068 C7 #8 O2 #3 3.508 -0.047 0.166 -0.212 -13.300 3.776 0.066 C7 #8 N3 #4 4.208 -0.061 0.030 -0.090 -14.235 3.938 0.070 C7 #8 C4 #5 4.214 -0.060 0.030 -0.090 7.887 3.961 0.068 C7 #8 C5 #6 3.071 0.608 1.286 -0.678 12.045 3.938 0.068 O7 #9 N1 #1 2.622 5.088 7.264 -2.176 32.538 4.049 0.066 O7 #9 C2 #2 3.373 0.325 0.871 -0.546 -84.436 4.159 0.070 O7 #9 O2 #3 3.847 -0.059 0.101 -0.160 41.823 3.994 0.062 O7 #9 N3 #4 4.121 -0.071 0.071 -0.142 50.052 4.122 0.071 O7 #9 C4 #5 3.947 -0.063 0.127 -0.190 -28.978 4.141 0.069 O7 #9 C5 #6 3.079 1.129 2.038 -0.909 -55.168 4.122 0.069 C8 #10 N1 #1 3.691 -0.065 0.105 -0.170 -29.174 3.819 0.068 C8 #10 C2 #2 4.569 -0.043 0.010 -0.053 78.569 3.961 0.068 F81 #11 N6 #7 2.759 0.431 0.971 -0.541 8.439 3.494 0.058 F81 #11 O7 #9 3.498 -0.012 0.167 -0.179 20.550 3.883 0.045 F82 #12 N6 #7 2.955 0.106 0.454 -0.348 7.891 3.494 0.058 F82 #12 O7 #9 3.281 0.084 0.355 -0.271 21.889 3.883 0.045 F83 #13 N6 #7 3.601 -0.056 0.040 -0.096 6.495 3.494 0.058 F83 #13 O7 #9 2.802 1.137 1.883 -0.746 25.562 3.883 0.045 C9 #14 N1 #1 3.274 0.081 0.453 -0.372 0.000 3.819 0.068 C9 #14 C2 #2 3.239 0.268 0.769 -0.500 0.000 3.961 0.068 C9 #14 O2 #3 4.272 -0.044 0.012 -0.056 0.000 3.747 0.067 C9 #14 C7 #8 4.567 -0.043 0.011 -0.053 0.000 3.961 0.068 C9 #14 O7 #9 3.873 -0.054 0.161 -0.215 0.000 4.141 0.069 C10 #15 N1 #1 3.512 -0.041 0.195 -0.236 0.000 3.819 0.068 C10 #15 C2 #2 3.502 0.010 0.313 -0.303 0.000 3.961 0.068 N11 #16 C2 #2 3.608 -0.054 0.152 -0.205 -57.373 3.846 0.068 N11 #16 N3 #4 3.594 -0.062 0.140 -0.201 41.583 3.791 0.071 N11 #16 N6 #7 3.075 0.249 0.758 -0.509 18.597 3.736 0.072 N11 #16 C7 #8 3.504 -0.031 0.217 -0.248 -19.468 3.846 0.068 N11 #16 O7 #9 3.532 0.035 0.358 -0.323 66.520 4.049 0.066 N11 #16 C9 #14 3.301 0.058 0.411 -0.353 0.000 3.819 0.068 N11 #16 C10 #15 3.127 0.263 0.763 -0.500 0.000 3.819 0.068 C12 #17 N1 #1 3.779 -0.068 0.078 -0.146 -12.908 3.819 0.068 C12 #17 N3 #4 4.419 -0.049 0.014 -0.063 -26.554 3.914 0.070 C12 #17 C4 #5 3.078 0.587 1.257 -0.670 15.787 3.938 0.068 C12 #17 O7 #9 4.615 -0.051 0.017 -0.068 -30.002 4.141 0.069 C12 #17 C9 #14 3.489 0.006 0.304 -0.298 0.000 3.938 0.068 C12 #17 C10 #15 3.160 0.381 0.946 -0.565 0.000 3.938 0.068 C13 #18 N1 #1 2.918 0.825 1.605 -0.780 -16.652 3.819 0.068 C13 #18 C2 #2 4.313 -0.055 0.022 -0.077 37.662 3.961 0.068 C13 #18 C4 #5 3.894 -0.068 0.078 -0.146 12.521 3.938 0.068 C13 #18 N6 #7 2.863 1.275 2.246 -0.970 -15.625 3.867 0.069 C13 #18 C7 #8 3.247 0.256 0.749 -0.493 12.325 3.961 0.068 C13 #18 O7 #9 3.632 0.025 0.351 -0.326 -38.006 4.141 0.069 C13 #18 C8 #10 4.058 -0.065 0.046 -0.111 42.774 3.938 0.068 C13 #18 F82 #12 3.623 -0.052 0.048 -0.100 -15.048 3.604 0.052 C13 #18 C10 #15 4.502 -0.044 0.012 -0.056 0.000 3.938 0.068 H3 #19 N1 #1 3.153 -0.036 0.035 -0.071 -11.662 3.146 0.036 H3 #19 C5 #6 3.270 -0.033 0.031 -0.064 16.758 3.252 0.033 H3 #19 C9 #14 2.750 0.073 0.279 -0.206 0.000 3.276 0.033 H3 #19 C10 #15 2.883 0.009 0.161 -0.152 0.000 3.276 0.033 H91 #20 C2 #2 3.730 -0.027 0.020 -0.046 0.000 3.633 0.027 H91 #20 N3 #4 2.683 0.440 0.814 -0.374 0.000 3.563 0.030 H91 #20 C5 #6 3.486 -0.028 0.038 -0.066 0.000 3.563 0.029 H91 #20 C10 #15 2.800 0.262 0.548 -0.286 0.000 3.599 0.028 H91 #20 H3 #19 2.606 -0.016 0.050 -0.066 0.000 2.792 0.021 H92 #21 N1 #1 3.125 -0.018 0.098 -0.116 0.000 3.409 0.033 H92 #21 C2 #2 3.097 0.039 0.195 -0.155 0.000 3.633 0.027 H92 #21 N3 #4 2.683 0.440 0.814 -0.374 0.000 3.563 0.030 H92 #21 C5 #6 2.742 0.315 0.629 -0.314 0.000 3.563 0.029 H92 #21 O7 #9 3.073 0.173 0.398 -0.224 0.000 3.879 0.025 H92 #21 C10 #15 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H92 #21 N11 #16 3.570 -0.030 0.018 -0.048 0.000 3.409 0.033 H93 #22 N3 #4 3.392 -0.027 0.055 -0.082 0.000 3.563 0.030 H93 #22 C5 #6 2.904 0.121 0.338 -0.217 0.000 3.563 0.029 H93 #22 C10 #15 2.840 0.209 0.470 -0.261 0.000 3.599 0.028 H93 #22 N11 #16 3.214 -0.027 0.069 -0.096 0.000 3.409 0.033 H93 #22 C12 #17 2.977 0.088 0.281 -0.193 0.000 3.599 0.028 H101 #23 N3 #4 3.379 -0.026 0.058 -0.084 0.000 3.563 0.030 H101 #23 C5 #6 2.991 0.063 0.243 -0.179 0.000 3.563 0.029 H101 #23 C9 #14 2.774 0.300 0.603 -0.303 0.000 3.599 0.028 H101 #23 N11 #16 3.117 -0.017 0.101 -0.118 0.000 3.409 0.033 H101 #23 C12 #17 2.640 0.578 0.995 -0.416 0.000 3.599 0.028 H101 #23 H91 #20 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022 H101 #23 H93 #22 2.634 0.001 0.096 -0.094 0.000 2.970 0.022 H102 #24 C2 #2 3.905 -0.023 0.011 -0.034 0.000 3.633 0.027 H102 #24 N3 #4 2.616 0.606 1.044 -0.438 0.000 3.563 0.030 H102 #24 C5 #6 3.494 -0.028 0.037 -0.065 0.000 3.563 0.029 H102 #24 C9 #14 2.862 0.185 0.433 -0.248 0.000 3.599 0.028 H102 #24 H3 #19 2.689 -0.020 0.034 -0.054 0.000 2.792 0.021 H102 #24 H91 #20 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022 H103 #25 N1 #1 3.521 -0.031 0.022 -0.053 0.000 3.409 0.033 H103 #25 C2 #2 3.588 -0.027 0.032 -0.060 0.000 3.633 0.027 H103 #25 N3 #4 2.729 0.347 0.681 -0.334 0.000 3.563 0.030 H103 #25 C5 #6 2.727 0.340 0.665 -0.325 0.000 3.563 0.029 H103 #25 C9 #14 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H103 #25 N11 #16 3.188 -0.025 0.076 -0.102 0.000 3.409 0.033 H103 #25 C12 #17 3.390 -0.023 0.060 -0.083 0.000 3.599 0.028 H121 #26 C4 #5 2.825 0.228 0.497 -0.270 0.000 3.599 0.028 H121 #26 C5 #6 2.731 0.334 0.656 -0.323 0.000 3.563 0.029 H121 #26 C9 #14 2.797 0.265 0.553 -0.288 0.000 3.599 0.028 H121 #26 C10 #15 2.955 0.103 0.305 -0.202 0.000 3.599 0.028 H121 #26 C13 #18 3.351 -0.021 0.069 -0.090 0.000 3.599 0.028 H121 #26 H93 #22 2.061 0.837 1.293 -0.456 0.000 2.970 0.022 H121 #26 H101 #23 2.308 0.204 0.425 -0.221 0.000 2.970 0.022 H122 #27 C4 #5 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028 H122 #27 C5 #6 3.005 0.056 0.230 -0.174 0.000 3.563 0.029 H122 #27 C10 #15 2.973 0.090 0.285 -0.194 0.000 3.599 0.028 H122 #27 C13 #18 3.005 0.071 0.252 -0.181 0.000 3.599 0.028 H122 #27 H101 #23 2.347 0.157 0.355 -0.198 0.000 2.970 0.022 H122 #27 H103 #25 2.964 -0.022 0.022 -0.044 0.000 2.970 0.022 H123 #28 C5 #6 3.348 -0.023 0.063 -0.086 0.000 3.563 0.029 H123 #28 C13 #18 2.541 0.902 1.434 -0.531 0.000 3.599 0.028 H131 #29 C5 #6 3.324 -0.022 0.069 -0.090 0.000 3.563 0.029 H131 #29 C12 #17 2.522 0.979 1.536 -0.557 0.000 3.599 0.028 H131 #29 H122 #27 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022 H131 #29 H123 #28 2.255 0.286 0.543 -0.257 0.000 2.970 0.022 H132 #30 N1 #1 3.170 -0.024 0.082 -0.105 0.000 3.409 0.033 H132 #30 C5 #6 2.902 0.124 0.342 -0.218 0.000 3.563 0.029 H132 #30 N6 #7 2.806 0.168 0.425 -0.256 0.000 3.489 0.031 H132 #30 C7 #8 2.735 0.408 0.753 -0.345 0.000 3.633 0.027 H132 #30 O7 #9 3.020 0.228 0.479 -0.251 0.000 3.879 0.025 H132 #30 C8 #10 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028 H132 #30 F82 #12 2.872 -0.038 0.064 -0.102 0.000 2.981 0.040 H132 #30 C12 #17 3.044 0.051 0.217 -0.167 0.000 3.599 0.028 H132 #30 H123 #28 2.885 -0.021 0.031 -0.052 0.000 2.970 0.022 H133 #31 N1 #1 2.725 0.198 0.478 -0.280 0.000 3.409 0.033 H133 #31 C5 #6 2.656 0.485 0.870 -0.385 0.000 3.563 0.029 H133 #31 N6 #7 2.455 1.040 1.643 -0.603 0.000 3.489 0.031 H133 #31 C7 #8 3.191 0.009 0.137 -0.128 0.000 3.633 0.027 H133 #31 O7 #9 3.908 -0.025 0.022 -0.047 0.000 3.879 0.025 H133 #31 C8 #10 3.870 -0.024 0.011 -0.035 0.000 3.599 0.028 H133 #31 C12 #17 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-AMINOTHIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER 981051410 New Structure Name/Conformational Index: DESWUT RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C2 #2 C5A N3 #3 N5B C4 #4 C5B C5 #5 C5A N6 #6 NC=C C7 #7 COO O8 #8 O=CO O9 #9 OC=O C10 #10 CR C11 #11 CR H61 #12 HNCC H62 #13 HNCC H101 #14 HC H102 #15 HC H111 #16 HC H112 #17 HC H113 #18 HC H2 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C2 #2 63 N3 #3 66 C4 #4 64 C5 #5 63 N6 #6 40 C7 #7 3 O8 #8 7 O9 #9 6 C10 #10 1 C11 #11 1 H61 #12 28 H62 #13 28 H101 #14 5 H102 #15 5 H111 #16 5 H112 #17 5 H113 #18 5 H2 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N6 #6 0.000 C7 #7 0.000 O8 #8 0.000 O9 #9 0.000 C10 #10 0.000 C11 #11 0.000 H61 #12 0.000 H62 #13 0.000 H101 #14 0.000 H102 #15 0.000 H111 #16 0.000 H112 #17 0.000 H113 #18 0.000 H2 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C2 #2 0.228 N3 #3 -0.565 C4 #4 0.141 C5 #5 0.124 N6 #6 -0.884 C7 #7 0.806 O8 #8 -0.570 O9 #9 -0.430 C10 #10 0.280 C11 #11 0.000 H61 #12 0.400 H62 #13 0.400 H101 #14 0.000 H102 #15 0.000 H111 #16 0.000 H112 #17 0.000 H113 #18 0.000 H2 #19 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 41.10068 Bond Stretching 1.15675 Angle Bending 4.45310 Out-of-Plane Bending -0.30290 Stretch-Bend -0.01878 Bond Torsion Rotatable Bonds -1.75033 Ring Bonds 0.01287 Total Torsion -1.73746 Nonbonded vdW Repulsion 17.89161 vdW Attraction -11.48239 Net vdW 6.40922 Electrostatic 31.14074 RMS gradient = 3.34E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #2 44 63 0 1.709 1.717 -0.008 0.018 3.589 S1 #1 C5 #5 44 63 0 1.717 1.717 0.000 0.000 3.589 C2 #2 N3 #3 63 66 0 1.312 1.313 -0.001 0.000 8.326 C2 #2 H2 #19 63 5 0 1.082 1.080 0.002 0.002 5.531 N3 #3 C4 #4 66 64 0 1.402 1.369 0.033 0.329 4.456 C4 #4 C5 #5 64 63 0 1.392 1.377 0.015 0.117 7.118 C4 #4 C7 #7 64 3 1 1.467 1.431 0.036 0.454 5.288 C5 #5 N6 #6 63 40 0 1.353 1.348 0.005 0.013 6.733 N6 #6 H61 #12 40 28 0 1.022 1.018 0.004 0.006 6.576 N6 #6 H62 #13 40 28 0 1.015 1.018 -0.003 0.003 6.576 C7 #7 O8 #8 3 7 0 1.229 1.222 0.007 0.043 12.950 C7 #7 O9 #9 3 6 0 1.367 1.355 0.012 0.061 5.801 O9 #9 C10 #10 6 1 0 1.433 1.418 0.015 0.078 5.047 C10 #10 C11 #11 1 1 0 1.517 1.508 0.009 0.025 4.258 C10 #10 H101 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #10 H102 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #11 H111 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #11 H112 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #11 H113 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.1568 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 63 44 63 0 89.885 88.495 1.390 0.082 1.962 S1 C2 #2 N3 44 63 66 0 116.262 114.516 1.746 0.056 0.854 S1 C2 #2 H2 44 63 5 0 121.542 126.141 -4.599 0.188 0.393 N3 C2 #2 H2 66 63 5 0 122.195 125.134 -2.939 0.124 0.643 C2 N3 #3 C4 63 66 64 0 109.711 103.779 5.932 0.892 1.206 N3 C4 #4 C5 66 64 63 0 114.395 111.621 2.774 0.172 1.038 N3 C4 #4 C7 66 64 3 1 121.645 121.821 -0.176 0.001 0.949 C5 C4 #4 C7 63 64 3 1 123.959 124.890 -0.931 0.016 0.828 S1 C5 #5 C4 44 63 64 0 109.742 108.480 1.262 0.029 0.853 S1 C5 #5 N6 44 63 40 0 120.699 125.881 -5.182 0.575 0.943 C4 C5 #5 N6 64 63 40 0 129.559 130.865 -1.306 0.032 0.845 C5 N6 #6 H61 63 40 28 0 119.235 116.188 3.047 0.133 0.670 C5 N6 #6 H62 63 40 28 0 119.819 116.188 3.631 0.189 0.670 H61 N6 #6 H62 28 40 28 0 114.209 109.160 5.049 0.302 0.560 C4 C7 #7 O8 64 3 7 1 123.664 124.133 -0.469 0.005 1.071 C4 C7 #7 O9 64 3 6 1 112.418 111.993 0.425 0.005 1.267 O8 C7 #7 O9 7 3 6 0 123.917 124.425 -0.508 0.007 1.155 C7 O9 #9 C10 3 6 1 0 116.189 108.055 8.134 1.263 0.923 O9 C10 #10 C11 6 1 1 0 110.226 108.133 2.093 0.094 0.992 O9 C10 #10 H101 6 1 5 0 106.993 108.577 -1.584 0.043 0.781 O9 C10 #10 H102 6 1 5 0 111.383 108.577 2.806 0.132 0.781 C11 C10 #10 H101 1 1 5 0 109.580 110.549 -0.969 0.013 0.636 C11 C10 #10 H102 1 1 5 0 111.501 110.549 0.952 0.013 0.636 H101 C10 #10 H102 5 1 5 0 106.992 108.836 -1.844 0.039 0.516 C10 C11 #11 H111 1 1 5 0 110.545 110.549 -0.004 0.000 0.636 C10 C11 #11 H112 1 1 5 0 111.063 110.549 0.514 0.004 0.636 C10 C11 #11 H113 1 1 5 0 110.768 110.549 0.219 0.001 0.636 H111 C11 #11 H112 5 1 5 0 106.904 108.836 -1.932 0.043 0.516 H111 C11 #11 H113 5 1 5 0 108.834 108.836 -0.002 0.000 0.516 H112 C11 #11 H113 5 1 5 0 108.611 108.836 -0.225 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 4.4531 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 63 44 63 0 89.885 1.390 -0.008 -0.017 0.591 C5 S1 #1 C2 63 44 63 0 89.885 1.390 0.000 0.000 0.591 S1 C2 #2 N3 44 63 66 0 116.262 1.746 -0.008 -0.020 0.542 N3 C2 #2 S1 66 63 44 0 116.262 1.746 -0.001 -0.001 0.365 S1 C2 #2 H2 44 63 5 0 121.542 -4.599 -0.008 0.043 0.446 H2 C2 #2 S1 5 63 44 0 121.542 -4.599 0.002 0.000 -0.015 N3 C2 #2 H2 66 63 5 0 122.195 -2.939 -0.001 0.003 0.464 H2 C2 #2 N3 5 63 66 0 122.195 -2.939 0.002 -0.002 0.110 C2 N3 #3 C4 63 66 64 0 109.711 5.932 -0.001 -0.003 0.213 C4 N3 #3 C2 64 66 63 0 109.711 5.932 0.033 -0.085 -0.173 N3 C4 #4 C5 66 64 63 0 114.395 2.774 0.033 0.018 0.078 C5 C4 #4 N3 63 64 66 0 114.395 2.774 0.015 0.018 0.171 N3 C4 #4 C7 66 64 3 1 121.645 -0.176 0.033 -0.004 0.300 C7 C4 #4 N3 3 64 66 1 121.645 -0.176 0.036 -0.005 0.300 C5 C4 #4 C7 63 64 3 1 123.959 -0.931 0.015 -0.011 0.300 C7 C4 #4 C5 3 64 63 1 123.959 -0.931 0.036 -0.025 0.300 S1 C5 #5 C4 44 63 64 0 109.742 1.262 0.000 0.000 0.581 C4 C5 #5 S1 64 63 44 0 109.742 1.262 0.015 0.021 0.426 S1 C5 #5 N6 44 63 40 0 120.699 -5.182 0.000 -0.001 0.500 N6 C5 #5 S1 40 63 44 0 120.699 -5.182 0.005 -0.020 0.300 C4 C5 #5 N6 64 63 40 0 129.559 -1.306 0.015 -0.015 0.300 N6 C5 #5 C4 40 63 64 0 129.559 -1.306 0.005 -0.005 0.300 C5 N6 #6 H61 63 40 28 0 119.235 3.047 0.005 0.012 0.300 H61 N6 #6 C5 28 40 63 0 119.235 3.047 0.004 0.003 0.100 C5 N6 #6 H62 63 40 28 0 119.819 3.631 0.005 0.014 0.300 H62 N6 #6 C5 28 40 63 0 119.819 3.631 -0.003 -0.002 0.100 H61 N6 #6 H62 28 40 28 0 114.209 5.049 0.004 0.004 0.094 H62 N6 #6 H61 28 40 28 0 114.209 5.049 -0.003 -0.003 0.094 C4 C7 #7 O8 64 3 7 2 123.664 -0.469 0.036 -0.013 0.300 O8 C7 #7 C4 7 3 64 2 123.664 -0.469 0.007 -0.002 0.300 C4 C7 #7 O9 64 3 6 2 112.418 0.425 0.036 0.011 0.300 O9 C7 #7 C4 6 3 64 2 112.418 0.425 0.012 0.004 0.300 O8 C7 #7 O9 7 3 6 0 123.917 -0.508 0.007 -0.005 0.578 O9 C7 #7 O8 6 3 7 0 123.917 -0.508 0.012 -0.008 0.494 C7 O9 #9 C10 3 6 1 0 116.189 8.134 0.012 0.063 0.252 C10 O9 #9 C7 1 6 3 0 116.189 8.134 0.015 -0.047 -0.153 O9 C10 #10 C11 6 1 1 0 110.226 2.093 0.015 0.033 0.417 C11 C10 #10 O9 1 1 6 0 110.226 2.093 0.009 0.008 0.173 O9 C10 #10 H101 6 1 5 0 106.993 -1.584 0.015 -0.026 0.436 H101 C10 #10 O9 5 1 6 0 106.993 -1.584 0.002 0.000 0.013 O9 C10 #10 H102 6 1 5 0 111.383 2.806 0.015 0.046 0.436 H102 C10 #10 O9 5 1 6 0 111.383 2.806 0.003 0.000 0.013 C11 C10 #10 H101 1 1 5 0 109.580 -0.969 0.009 -0.005 0.227 H101 C10 #10 C11 5 1 1 0 109.580 -0.969 0.002 0.000 0.070 C11 C10 #10 H102 1 1 5 0 111.501 0.952 0.009 0.005 0.227 H102 C10 #10 C11 5 1 1 0 111.501 0.952 0.003 0.001 0.070 H101 C10 #10 H102 5 1 5 0 106.992 -1.844 0.002 -0.001 0.115 H102 C10 #10 H101 5 1 5 0 106.992 -1.844 0.003 -0.002 0.115 C10 C11 #11 H111 1 1 5 0 110.545 -0.004 0.009 0.000 0.227 H111 C11 #11 C10 5 1 1 0 110.545 -0.004 0.002 0.000 0.070 C10 C11 #11 H112 1 1 5 0 111.063 0.514 0.009 0.003 0.227 H112 C11 #11 C10 5 1 1 0 111.063 0.514 0.002 0.000 0.070 C10 C11 #11 H113 1 1 5 0 110.768 0.219 0.009 0.001 0.227 H113 C11 #11 C10 5 1 1 0 110.768 0.219 0.001 0.000 0.070 H111 C11 #11 H112 5 1 5 0 106.904 -1.932 0.002 -0.001 0.115 H112 C11 #11 H111 5 1 5 0 106.904 -1.932 0.002 -0.001 0.115 H111 C11 #11 H113 5 1 5 0 108.834 -0.002 0.002 0.000 0.115 H113 C11 #11 H111 5 1 5 0 108.834 -0.002 0.001 0.000 0.115 H112 C11 #11 H113 5 1 5 0 108.611 -0.225 0.002 0.000 0.115 H113 C11 #11 H112 5 1 5 0 108.611 -0.225 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0188 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 N3 H2 #19 44 63 66 5 0.143 0.000 0.055 S1 C2 H2 N3 #3 44 63 5 66 -0.150 0.000 0.055 N3 C2 H2 S1 #1 66 63 5 44 0.151 0.000 0.055 N3 C4 C5 C7 #7 66 64 63 3 0.395 0.000 0.040 N3 C4 C7 C5 #5 66 64 3 63 -0.423 0.000 0.040 C5 C4 C7 N3 #3 63 64 3 66 0.434 0.000 0.040 S1 C5 C4 N6 #6 44 63 64 40 0.163 0.000 0.050 S1 C5 N6 C4 #4 44 63 40 64 -0.179 0.000 0.050 C4 C5 N6 S1 #1 64 63 40 44 0.199 0.000 0.050 C5 N6 H61 H62 #13 63 40 28 28 -26.051 -0.104 -0.007 C5 N6 H62 H61 #12 63 40 28 28 26.213 -0.105 -0.007 H61 N6 H62 C5 #5 28 40 28 63 -24.846 -0.095 -0.007 C4 C7 O8 O9 #9 64 3 7 6 0.315 0.000 0.127 C4 C7 O9 O8 #8 64 3 6 7 -0.283 0.000 0.127 O8 C7 O9 C4 #4 7 3 6 64 0.315 0.000 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3029 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 N3 #3 C4 44 63 66 64 0 0.283 0.000 0.000 7.000 0.000 S1 C5 #5 C4 #4 N3 44 63 64 66 0 -0.612 0.001 0.000 7.000 0.000 S1 C5 #5 C4 #4 C7 44 63 64 3 0 178.911 0.003 0.000 7.000 0.000 S1 C5 #5 N6 #6 H61 44 63 40 28 0 -167.082 0.180 0.000 3.600 0.000 S1 C5 #5 N6 #6 H62 44 63 40 28 0 -17.493 0.325 0.000 3.600 0.000 C2 S1 #1 C5 #5 C4 63 44 63 64 0 0.622 0.001 0.000 7.000 0.000 C2 S1 #1 C5 #5 N6 63 44 63 40 0 -179.188 0.001 0.000 7.000 0.000 C2 N3 #3 C4 #4 C5 63 66 64 63 0 0.226 0.000 0.000 7.000 0.000 C2 N3 #3 C4 #4 C7 63 66 64 3 0 -179.310 0.001 0.000 7.000 0.000 N3 C2 #2 S1 #1 C5 66 63 44 63 0 -0.544 0.001 0.000 7.000 0.000 N3 C4 #4 C5 #5 N6 66 64 63 40 0 179.176 0.001 0.000 7.000 0.000 N3 C4 #4 C7 #7 O8 66 64 3 7 1 175.189 0.018 0.000 2.500 0.000 N3 C4 #4 C7 #7 O9 66 64 3 6 1 -4.471 0.015 0.000 2.500 0.000 C4 N3 #3 C2 #2 H2 64 66 63 5 0 -179.886 0.000 0.000 7.000 0.000 C4 C5 #5 N6 #6 H61 64 63 40 28 0 13.149 0.186 0.000 3.600 0.000 C4 C5 #5 N6 #6 H62 64 63 40 28 0 162.739 0.317 0.000 3.600 0.000 C4 C7 #7 O9 #9 C10 64 3 6 1 2 179.657 0.000 0.000 5.500 0.000 C5 S1 #1 C2 #2 H2 63 44 63 5 0 179.624 0.000 0.000 7.000 0.000 C5 C4 #4 C7 #7 O8 63 64 3 7 1 -4.301 0.014 0.000 2.500 0.000 C5 C4 #4 C7 #7 O9 63 64 3 6 1 176.039 0.012 0.000 2.500 0.000 N6 C5 #5 C4 #4 C7 40 63 64 3 0 -1.301 0.004 0.000 7.000 0.000 C7 O9 #9 C10 #10 C11 3 6 1 1 0 86.318 -0.162 -0.547 0.000 0.320 C7 O9 #9 C10 #10 H101 3 6 1 5 0 -154.601 -0.088 0.572 0.000 -0.304 C7 O9 #9 C10 #10 H102 3 6 1 5 0 -37.997 0.421 0.572 0.000 -0.304 O8 C7 #7 O9 #9 C10 7 3 6 1 0 -0.002 -0.253 0.682 7.184 -0.935 O9 C10 #10 C11 #11 H111 6 1 1 5 0 55.930 0.229 -0.654 1.072 0.279 O9 C10 #10 C11 #11 H112 6 1 1 5 0 -62.566 0.368 -0.654 1.072 0.279 O9 C10 #10 C11 #11 H113 6 1 1 5 0 176.650 0.005 -0.654 1.072 0.279 H101 C10 #10 C11 #11 H111 5 1 1 5 0 -61.562 -0.862 0.284 -1.386 0.314 H101 C10 #10 C11 #11 H112 5 1 1 5 0 179.943 0.000 0.284 -1.386 0.314 H101 C10 #10 C11 #11 H113 5 1 1 5 0 59.158 -0.807 0.284 -1.386 0.314 H102 C10 #10 C11 #11 H111 5 1 1 5 0 -179.823 0.000 0.284 -1.386 0.314 H102 C10 #10 C11 #11 H112 5 1 1 5 0 61.682 -0.864 0.284 -1.386 0.314 H102 C10 #10 C11 #11 H113 5 1 1 5 0 -59.103 -0.805 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -1.7375 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 35.800 6.409 17.892 -11.482 31.141 -1.750 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N6 #6 C2 #2 3.746 -0.044 0.184 -0.228 -13.230 4.055 0.068 N6 #6 N3 #3 3.662 -0.069 0.101 -0.169 33.529 3.767 0.070 C7 #7 S1 #1 3.977 -0.112 0.256 -0.368 -3.988 4.198 0.129 C7 #7 C2 #2 3.606 0.017 0.323 -0.306 12.524 4.095 0.067 C7 #7 N6 #6 3.078 0.604 1.292 -0.688 -56.721 3.938 0.070 O8 #8 S1 #1 4.599 -0.075 0.021 -0.096 3.257 4.040 0.113 O8 #8 N3 #3 3.636 -0.072 0.056 -0.128 21.773 3.559 0.074 O8 #8 C5 #5 2.930 0.979 1.775 -0.796 -5.907 3.916 0.061 O8 #8 N6 #6 2.920 0.562 1.231 -0.670 56.347 3.717 0.070 O9 #9 S1 #1 4.860 -0.060 0.011 -0.071 2.327 4.057 0.117 O9 #9 C2 #2 4.023 -0.061 0.047 -0.109 -7.996 3.936 0.063 O9 #9 N3 #3 2.726 0.974 1.853 -0.880 21.805 3.590 0.074 O9 #9 C5 #5 3.673 -0.047 0.149 -0.197 -3.567 3.936 0.063 C10 #10 N3 #3 4.158 -0.053 0.021 -0.074 -12.491 3.795 0.067 C10 #10 C4 #4 3.678 -0.020 0.239 -0.260 2.641 4.075 0.067 C10 #10 O8 #8 2.698 1.710 2.821 -1.111 -14.463 3.747 0.067 C11 #11 C4 #4 4.395 -0.056 0.025 -0.081 0.000 4.075 0.067 C11 #11 C7 #7 3.141 0.468 1.078 -0.611 0.000 3.961 0.068 C11 #11 O8 #8 3.265 0.038 0.365 -0.326 0.000 3.747 0.067 H61 #12 C4 #4 2.754 0.152 0.399 -0.247 5.016 3.403 0.031 H61 #12 C7 #7 2.833 0.036 0.213 -0.177 37.139 3.299 0.033 H61 #12 O8 #8 2.287 -0.015 0.044 -0.058 -32.390 2.443 0.019 H62 #13 S1 #1 2.820 -0.030 0.026 -0.056 -2.777 2.793 0.030 H62 #13 C4 #4 3.357 -0.031 0.037 -0.068 4.129 3.403 0.031 H101 #14 C7 #7 3.236 -0.001 0.116 -0.117 0.000 3.633 0.027 H102 #15 C4 #4 3.962 -0.023 0.014 -0.037 0.000 3.793 0.025 H102 #15 C7 #7 2.551 0.940 1.478 -0.539 0.000 3.633 0.027 H102 #15 O8 #8 2.436 0.640 1.136 -0.496 0.000 3.280 0.036 H111 #16 C7 #7 3.545 -0.027 0.038 -0.064 0.000 3.633 0.027 H111 #16 O9 #9 2.657 0.214 0.516 -0.303 0.000 3.325 0.035 H111 #16 H101 #14 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H111 #16 H102 #15 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022 H112 #17 C7 #7 2.951 0.124 0.336 -0.212 0.000 3.633 0.027 H112 #17 O8 #8 2.806 0.046 0.245 -0.200 0.000 3.280 0.036 H112 #17 O9 #9 2.716 0.143 0.406 -0.263 0.000 3.325 0.035 H112 #17 H101 #14 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H112 #17 H102 #15 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H113 #18 O9 #9 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035 H113 #18 H101 #14 2.488 0.050 0.187 -0.136 0.000 2.970 0.022 H113 #18 H102 #15 2.517 0.037 0.163 -0.127 0.000 2.970 0.022 H2 #19 C4 #4 3.252 0.029 0.163 -0.134 1.597 3.793 0.025 H2 #19 C5 #5 3.482 -0.014 0.072 -0.086 1.311 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-AMINOPROPENENITRILE (AT 97DEG.K) 981051410 New Structure Name/Conformational Index: DESYOP ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N11 #1 NSP N21 #2 NC=C C11 #3 CSP C21 #4 C=C C31 #5 C=C H211 #6 HNCC H221 #7 HNCC H311 #8 HC H321 #9 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N11 #1 42 N21 #2 40 C11 #3 4 C21 #4 2 C31 #5 2 H211 #6 28 H221 #7 28 H311 #8 5 H321 #9 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N11 #1 0.000 N21 #2 0.000 C11 #3 0.000 C21 #4 0.000 C31 #5 0.000 H211 #6 0.000 H221 #7 0.000 H311 #8 0.000 H321 #9 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N11 #1 -0.557 N21 #2 -0.900 C11 #3 0.492 C21 #4 0.165 C31 #5 -0.300 H211 #6 0.400 H221 #7 0.400 H311 #8 0.150 H321 #9 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 26.36674 Bond Stretching 0.26903 Angle Bending 0.66103 Out-of-Plane Bending -0.88101 Stretch-Bend 0.02421 Bond Torsion Rotatable Bonds 1.97944 Ring Bonds 0.00000 Total Torsion 1.97944 Nonbonded vdW Repulsion 5.21335 vdW Attraction -2.94814 Net vdW 2.26521 Electrostatic 22.04883 RMS gradient = 5.29E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N11 #1 C11 #3 42 4 0 1.161 1.160 0.001 0.001 16.582 N21 #2 C21 #4 40 2 0 1.380 1.370 0.010 0.043 6.110 N21 #2 H211 #6 40 28 0 1.019 1.018 0.001 0.001 6.576 N21 #2 H221 #7 40 28 0 1.016 1.018 -0.002 0.001 6.576 C11 #3 C21 #4 4 2 1 1.437 1.415 0.022 0.197 5.657 C21 #4 C31 #5 2 2 0 1.338 1.333 0.005 0.020 9.505 C31 #5 H311 #8 2 5 0 1.084 1.083 0.001 0.001 5.170 C31 #5 H321 #9 2 5 0 1.087 1.083 0.004 0.005 5.170 TOTAL BOND STRAIN ENERGY = 0.2690 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C21 N21 #2 H211 2 40 28 0 113.739 111.053 2.686 0.119 0.767 C21 N21 #2 H221 2 40 28 0 113.807 111.053 2.754 0.125 0.767 H211 N21 #2 H221 28 40 28 0 112.569 109.160 3.409 0.139 0.560 N11 C11 #3 C21 42 4 2 1 178.677 180.000 -1.323 0.018 0.474 N21 C21 #4 C11 40 2 4 1 115.676 114.355 1.321 0.041 1.083 N21 C21 #4 C31 40 2 2 0 123.821 126.830 -3.009 0.157 0.773 C11 C21 #4 C31 4 2 2 1 120.502 121.053 -0.551 0.006 0.902 C21 C31 #5 H311 2 2 5 0 121.457 121.004 0.453 0.002 0.535 C21 C31 #5 H321 2 2 5 0 121.504 121.004 0.500 0.003 0.535 H311 C31 #5 H321 5 2 5 0 117.034 119.523 -2.489 0.050 0.365 TOTAL ANGLE STRAIN ENERGY = 0.6610 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C21 N21 #2 H211 2 40 28 0 113.739 2.686 0.010 0.023 0.342 H211 N21 #2 C21 28 40 2 0 113.739 2.686 0.001 0.001 0.156 C21 N21 #2 H221 2 40 28 0 113.807 2.754 0.010 0.024 0.342 H221 N21 #2 C21 28 40 2 0 113.807 2.754 -0.002 -0.002 0.156 H211 N21 #2 H221 28 40 28 0 112.569 3.409 0.001 0.001 0.094 H221 N21 #2 H211 28 40 28 0 112.569 3.409 -0.002 -0.001 0.094 N21 C21 #4 C11 40 2 4 1 115.676 1.321 0.010 0.010 0.300 C11 C21 #4 N21 4 2 40 1 115.676 1.321 0.022 0.022 0.300 N21 C21 #4 C31 40 2 2 0 123.821 -3.009 0.010 -0.030 0.390 C31 C21 #4 N21 2 2 40 0 123.821 -3.009 0.005 -0.012 0.289 C11 C21 #4 C31 4 2 2 2 120.502 -0.551 0.022 -0.009 0.300 C31 C21 #4 C11 2 2 4 2 120.502 -0.551 0.005 -0.002 0.300 C21 C31 #5 H311 2 2 5 0 121.457 0.453 0.005 0.001 0.207 H311 C31 #5 C21 5 2 2 0 121.457 0.453 0.001 0.000 0.157 C21 C31 #5 H321 2 2 5 0 121.504 0.500 0.005 0.001 0.207 H321 C31 #5 C21 5 2 2 0 121.504 0.500 0.004 0.001 0.157 H311 C31 #5 H321 5 2 5 0 117.034 -2.489 0.001 -0.001 0.140 H321 C31 #5 H311 5 2 5 0 117.034 -2.489 0.004 -0.003 0.140 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0242 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C21 N21 H211 H221 #7 2 40 28 28 43.906 -0.296 -0.007 C21 N21 H221 H211 #6 2 40 28 28 -43.935 -0.296 -0.007 H211 N21 H221 C21 #4 28 40 28 2 43.428 -0.289 -0.007 N21 C21 C11 C31 #5 40 2 4 2 -0.377 0.000 0.020 N21 C21 C31 C11 #3 40 2 2 4 0.409 0.000 0.020 C11 C21 C31 N21 #2 4 2 2 40 -0.395 0.000 0.020 C21 C31 H311 H321 #9 2 2 5 5 -0.774 0.000 0.006 C21 C31 H321 H311 #8 2 2 5 5 0.774 0.000 0.006 H311 C31 H321 C21 #4 5 2 5 2 -0.741 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8810 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N21 C21 #4 C31 #5 H311 40 2 2 5 0 0.934 0.003 0.000 12.000 0.000 N21 C21 #4 C31 #5 H321 40 2 2 5 0 -179.974 0.000 0.000 12.000 0.000 C11 C21 #4 N21 #2 H211 4 2 40 28 2 -26.834 0.734 0.000 3.600 0.000 C11 C21 #4 N21 #2 H221 4 2 40 28 2 -157.548 0.525 0.000 3.600 0.000 C11 C21 #4 C31 #5 H311 4 2 2 5 0 -179.541 0.001 0.000 12.000 0.000 C11 C21 #4 C31 #5 H321 4 2 2 5 0 -0.449 0.001 0.000 12.000 0.000 C31 C21 #4 N21 #2 H211 2 2 40 28 0 152.712 0.562 0.000 3.756 -0.530 C31 C21 #4 N21 #2 H221 2 2 40 28 0 21.998 0.154 0.000 3.756 -0.530 TOTAL TORSION STRAIN ENERGY = 1.9794 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 26.293 2.265 5.213 -2.948 22.049 1.979 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N21 #2 N11 #1 3.424 0.019 0.350 -0.331 35.943 3.890 0.072 C31 #5 N11 #1 3.479 0.078 0.445 -0.368 11.793 4.055 0.068 H211 #6 C11 #3 2.493 0.617 1.073 -0.456 19.278 3.384 0.032 H211 #6 C31 #5 3.222 -0.027 0.063 -0.090 -9.135 3.403 0.031 H221 #7 C11 #3 3.255 -0.030 0.052 -0.081 14.835 3.384 0.032 H221 #7 C31 #5 2.571 0.442 0.827 -0.385 -11.402 3.403 0.031 H311 #8 N21 #2 2.682 0.442 0.816 -0.374 -12.308 3.563 0.030 H311 #8 C11 #3 3.409 -0.009 0.086 -0.096 5.315 3.763 0.025 H311 #8 H221 #7 2.448 0.008 0.108 -0.100 7.977 2.792 0.021 H321 #9 N11 #1 3.491 -0.029 0.039 -0.068 -7.837 3.563 0.030 H321 #9 N21 #2 3.384 -0.026 0.057 -0.083 -9.792 3.563 0.030 H321 #9 C11 #3 2.654 0.816 1.294 -0.478 6.798 3.763 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-ETHYL-1,4-DIHYDRO-4-OXO(1,3)DIOXOLO(4,5G)CINNOLINE-3-CARB 981051410 New Structure Name/Conformational Index: DEWHOC RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 6 PI PAIR ON O OR S 7 SUBRING 2 has 4 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=C N2 #2 N=C O1 #3 OC=O O2 #4 O=CO O3 #5 O=CR O4 #6 OC=C O5 #7 OC=C C1 #8 COO C2 #9 C=N C3 #10 C=OR C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CR C8 #15 CB C9 #16 CB C10 #17 CB C11 #18 CR C12 #19 CR H1 #20 HOCO H5 #21 HC H71 #22 HC H72 #23 HC H9 #24 HC H111 #25 HC H112 #26 HC H121 #27 HC H122 #28 HC H123 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 N2 #2 9 O1 #3 6 O2 #4 7 O3 #5 7 O4 #6 6 O5 #7 6 C1 #8 3 C2 #9 3 C3 #10 3 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 1 C8 #15 37 C9 #16 37 C10 #17 37 C11 #18 1 C12 #19 1 H1 #20 24 H5 #21 5 H71 #22 5 H72 #23 5 H9 #24 5 H111 #25 5 H112 #26 5 H121 #27 5 H122 #28 5 H123 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 O5 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H5 #21 0.000 H71 #22 0.000 H72 #23 0.000 H9 #24 0.000 H111 #25 0.000 H112 #26 0.000 H121 #27 0.000 H122 #28 0.000 H123 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.427 N2 #2 -0.492 O1 #3 -0.650 O2 #4 -0.570 O3 #5 -0.570 O4 #6 -0.363 O5 #7 -0.363 C1 #8 0.720 C2 #9 0.450 C3 #10 0.484 C4 #11 0.086 C5 #12 -0.150 C6 #13 0.083 C7 #14 0.560 C8 #15 0.083 C9 #16 -0.150 C10 #17 0.100 C11 #18 0.369 C12 #19 0.000 H1 #20 0.500 H5 #21 0.150 H71 #22 0.000 H72 #23 0.000 H9 #24 0.150 H111 #25 0.000 H112 #26 0.000 H121 #27 0.000 H122 #28 0.000 H123 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 87.84015 Bond Stretching 3.21869 Angle Bending 20.66047 Out-of-Plane Bending -0.01243 Stretch-Bend 0.83020 Bond Torsion Rotatable Bonds -0.85918 Ring Bonds 1.78619 Total Torsion 0.92701 Nonbonded vdW Repulsion 67.33161 vdW Attraction -33.81965 Net vdW 33.51197 Electrostatic 28.70425 RMS gradient = 2.86E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 40 9 0 1.369 1.352 0.017 0.084 4.382 N1 #1 C10 #17 40 37 0 1.403 1.398 0.005 0.010 6.168 N1 #1 C11 #18 40 1 0 1.471 1.446 0.025 0.211 4.922 N2 #2 C2 #9 9 3 0 1.302 1.290 0.012 0.094 10.077 O1 #3 C1 #8 6 3 0 1.344 1.355 -0.011 0.053 5.801 O1 #3 H1 #20 6 24 0 0.988 0.981 0.007 0.028 7.403 O2 #4 C1 #8 7 3 0 1.218 1.222 -0.004 0.013 12.950 O3 #5 C3 #10 7 3 0 1.226 1.222 0.004 0.014 12.950 O4 #6 C6 #13 6 37 0 1.358 1.376 -0.018 0.136 5.614 O4 #6 C7 #14 6 1 0 1.443 1.418 0.025 0.223 5.047 O5 #7 C7 #14 6 1 0 1.444 1.418 0.026 0.228 5.047 O5 #7 C8 #15 6 37 0 1.360 1.376 -0.016 0.103 5.614 C1 #8 C2 #9 3 3 1 1.537 1.489 0.048 0.658 4.418 C2 #9 C3 #10 3 3 1 1.494 1.489 0.005 0.009 4.418 C3 #10 C4 #11 3 37 1 1.460 1.457 0.003 0.003 4.488 C4 #11 C5 #12 37 37 0 1.403 1.374 0.029 0.317 5.573 C4 #11 C10 #17 37 37 0 1.412 1.374 0.038 0.532 5.573 C5 #12 C6 #13 37 37 0 1.372 1.374 -0.002 0.001 5.573 C5 #12 H5 #21 37 5 0 1.085 1.084 0.001 0.000 5.306 C6 #13 C8 #15 37 37 0 1.372 1.374 -0.002 0.002 5.573 C7 #14 H71 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #14 H72 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #15 C9 #16 37 37 0 1.384 1.374 0.010 0.037 5.573 C9 #16 C10 #17 37 37 0 1.406 1.374 0.032 0.390 5.573 C9 #16 H9 #24 37 5 0 1.083 1.084 -0.001 0.000 5.306 C11 #18 C12 #19 1 1 0 1.521 1.508 0.013 0.053 4.258 C11 #18 H111 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #18 H112 #26 1 5 0 1.098 1.093 0.005 0.008 4.766 C12 #19 H121 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #19 H122 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #19 H123 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.2187 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C10 9 40 37 0 123.055 112.751 10.304 2.670 1.236 N2 N1 #1 C11 9 40 1 0 114.177 113.198 0.979 0.025 1.203 C10 N1 #1 C11 37 40 1 0 122.306 107.349 14.957 3.668 0.835 N1 N2 #2 C2 40 9 3 0 120.962 109.440 11.522 3.653 1.365 C1 O1 #3 H1 3 6 24 0 114.530 111.948 2.582 0.084 0.583 C6 O4 #6 C7 37 6 1 0 100.941 102.846 -1.905 0.087 1.075 C7 O5 #7 C8 1 6 37 0 100.958 102.846 -1.888 0.085 1.075 O1 C1 #8 O2 6 3 7 0 122.953 124.425 -1.472 0.055 1.155 O1 C1 #8 C2 6 3 3 1 114.937 103.030 11.907 2.665 0.935 O2 C1 #8 C2 7 3 3 1 122.109 117.024 5.085 0.502 0.919 N2 C2 #9 C1 9 3 3 1 117.610 115.704 1.906 0.082 1.050 N2 C2 #9 C3 9 3 3 1 120.718 115.704 5.014 0.558 1.050 C1 C2 #9 C3 3 3 3 2 121.672 121.775 -0.103 0.000 0.822 O3 C3 #10 C2 7 3 3 1 118.318 117.024 1.294 0.033 0.919 O3 C3 #10 C4 7 3 37 1 123.511 119.968 3.543 0.197 0.734 C2 C3 #10 C4 3 3 37 2 118.170 114.949 3.221 0.207 0.932 C3 C4 #11 C5 3 37 37 1 119.703 114.475 5.228 0.461 0.798 C3 C4 #11 C10 3 37 37 1 116.897 114.475 2.422 0.101 0.798 C5 C4 #11 C10 37 37 37 0 123.400 119.977 3.423 0.168 0.669 C4 C5 #12 C6 37 37 37 0 116.915 119.977 -3.062 0.140 0.669 C4 C5 #12 H5 37 37 5 0 122.026 120.571 1.455 0.026 0.563 C6 C5 #12 H5 37 37 5 0 121.059 120.571 0.488 0.003 0.563 O4 C6 #13 C5 6 37 37 0 126.080 116.495 9.585 1.819 0.968 O4 C6 #13 C8 6 37 37 0 112.562 116.495 -3.933 0.337 0.968 C5 C6 #13 C8 37 37 37 0 121.358 119.977 1.381 0.028 0.669 O4 C7 #14 O5 6 1 6 0 113.194 111.368 1.826 0.083 1.156 O4 C7 #14 H71 6 1 5 0 108.692 108.577 0.115 0.000 0.781 O4 C7 #14 H72 6 1 5 0 108.693 108.577 0.116 0.000 0.781 O5 C7 #14 H71 6 1 5 0 108.683 108.577 0.106 0.000 0.781 O5 C7 #14 H72 6 1 5 0 108.683 108.577 0.106 0.000 0.781 H71 C7 #14 H72 5 1 5 0 108.815 108.836 -0.021 0.000 0.516 O5 C8 #15 C6 6 37 37 0 112.345 116.495 -4.150 0.376 0.968 O5 C8 #15 C9 6 37 37 0 125.521 116.495 9.026 1.620 0.968 C6 C8 #15 C9 37 37 37 0 122.134 119.977 2.157 0.067 0.669 C8 C9 #16 C10 37 37 37 0 119.265 119.977 -0.712 0.007 0.669 C8 C9 #16 H9 37 37 5 0 118.158 120.571 -2.413 0.073 0.563 C10 C9 #16 H9 37 37 5 0 122.576 120.571 2.005 0.049 0.563 N1 C10 #17 C4 40 37 37 0 119.825 121.633 -1.808 0.076 1.045 N1 C10 #17 C9 40 37 37 0 123.243 121.633 1.610 0.059 1.045 C4 C10 #17 C9 37 37 37 0 116.928 119.977 -3.049 0.139 0.669 N1 C11 #18 C12 40 1 1 0 111.033 108.678 2.355 0.135 1.130 N1 C11 #18 H111 40 1 5 0 111.655 109.870 1.785 0.050 0.719 N1 C11 #18 H112 40 1 5 0 109.166 109.870 -0.704 0.008 0.719 C12 C11 #18 H111 1 1 5 0 111.003 110.549 0.454 0.003 0.636 C12 C11 #18 H112 1 1 5 0 108.566 110.549 -1.983 0.056 0.636 H111 C11 #18 H112 5 1 5 0 105.194 108.836 -3.642 0.154 0.516 C11 C12 #19 H121 1 1 5 0 110.217 110.549 -0.332 0.002 0.636 C11 C12 #19 H122 1 1 5 0 111.654 110.549 1.105 0.017 0.636 C11 C12 #19 H123 1 1 5 0 111.003 110.549 0.454 0.003 0.636 H121 C12 #19 H122 5 1 5 0 108.044 108.836 -0.792 0.007 0.516 H121 C12 #19 H123 5 1 5 0 108.098 108.836 -0.738 0.006 0.516 H122 C12 #19 H123 5 1 5 0 107.691 108.836 -1.145 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 20.6605 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C10 9 40 37 0 123.055 10.304 0.017 0.129 0.300 C10 N1 #1 N2 37 40 9 0 123.055 10.304 0.005 0.036 0.300 N2 N1 #1 C11 9 40 1 0 114.177 0.979 0.017 0.012 0.300 C11 N1 #1 N2 1 40 9 0 114.177 0.979 0.025 0.018 0.300 C10 N1 #1 C11 37 40 1 0 122.306 14.957 0.005 0.103 0.590 C11 N1 #1 C10 1 40 37 0 122.306 14.957 0.025 0.144 0.153 N1 N2 #2 C2 40 9 3 0 120.962 11.522 0.017 0.144 0.300 C2 N2 #2 N1 3 9 40 0 120.962 11.522 0.012 0.100 0.300 C1 O1 #3 H1 3 6 24 0 114.530 2.582 -0.011 -0.015 0.215 H1 O1 #3 C1 24 6 3 0 114.530 2.582 0.007 0.003 0.064 C6 O4 #6 C7 37 6 1 0 100.941 -1.905 -0.018 0.032 0.375 C7 O4 #6 C6 1 6 37 0 100.941 -1.905 0.025 -0.020 0.163 C7 O5 #7 C8 1 6 37 0 100.958 -1.888 0.026 -0.020 0.163 C8 O5 #7 C7 37 6 1 0 100.958 -1.888 -0.016 0.028 0.375 O1 C1 #8 O2 6 3 7 0 122.953 -1.472 -0.011 0.020 0.494 O2 C1 #8 O1 7 3 6 0 122.953 -1.472 -0.004 0.008 0.578 O1 C1 #8 C2 6 3 3 1 114.937 11.907 -0.011 -0.222 0.668 C2 C1 #8 O1 3 3 6 1 114.937 11.907 0.048 0.094 0.066 O2 C1 #8 C2 7 3 3 1 122.109 5.085 -0.004 -0.041 0.866 C2 C1 #8 O2 3 3 7 1 122.109 5.085 0.048 -0.057 -0.093 N2 C2 #9 C1 9 3 3 1 117.610 1.906 0.012 0.017 0.300 C1 C2 #9 N2 3 3 9 1 117.610 1.906 0.048 0.068 0.300 N2 C2 #9 C3 9 3 3 1 120.718 5.014 0.012 0.044 0.300 C3 C2 #9 N2 3 3 9 1 120.718 5.014 0.005 0.021 0.300 C1 C2 #9 C3 3 3 3 3 121.672 -0.103 0.048 -0.004 0.300 C3 C2 #9 C1 3 3 3 3 121.672 -0.103 0.005 0.000 0.300 O3 C3 #10 C2 7 3 3 1 118.318 1.294 0.004 0.011 0.866 C2 C3 #10 O3 3 3 7 1 118.318 1.294 0.005 -0.002 -0.093 O3 C3 #10 C4 7 3 37 2 123.511 3.543 0.004 0.025 0.707 C4 C3 #10 O3 37 3 7 2 123.511 3.543 0.003 0.000 0.007 C2 C3 #10 C4 3 3 37 3 118.170 3.221 0.005 0.013 0.300 C4 C3 #10 C2 37 3 3 3 118.170 3.221 0.003 0.007 0.300 C3 C4 #11 C5 3 37 37 1 119.703 5.228 0.003 0.007 0.179 C5 C4 #11 C3 37 37 3 1 119.703 5.228 0.029 0.083 0.217 C3 C4 #11 C10 3 37 37 1 116.897 2.422 0.003 0.003 0.179 C10 C4 #11 C3 37 37 3 1 116.897 2.422 0.038 0.050 0.217 C5 C4 #11 C10 37 37 37 0 123.400 3.423 0.029 -0.102 -0.411 C10 C4 #11 C5 37 37 37 0 123.400 3.423 0.038 -0.134 -0.411 C4 C5 #12 C6 37 37 37 0 116.915 -3.062 0.029 0.092 -0.411 C6 C5 #12 C4 37 37 37 0 116.915 -3.062 -0.002 -0.005 -0.411 C4 C5 #12 H5 37 37 5 0 122.026 1.455 0.029 0.026 0.250 H5 C5 #12 C4 5 37 37 0 122.026 1.455 0.001 0.001 0.279 C6 C5 #12 H5 37 37 5 0 121.059 0.488 -0.002 -0.001 0.250 H5 C5 #12 C6 5 37 37 0 121.059 0.488 0.001 0.000 0.279 O4 C6 #13 C5 6 37 37 0 126.080 9.585 -0.018 -0.360 0.830 C5 C6 #13 O4 37 37 6 0 126.080 9.585 -0.002 -0.014 0.339 O4 C6 #13 C8 6 37 37 0 112.562 -3.933 -0.018 0.148 0.830 C8 C6 #13 O4 37 37 6 0 112.562 -3.933 -0.002 0.007 0.339 C5 C6 #13 C8 37 37 37 0 121.358 1.381 -0.002 0.002 -0.411 C8 C6 #13 C5 37 37 37 0 121.358 1.381 -0.002 0.003 -0.411 O4 C7 #14 O5 6 1 6 0 113.194 1.826 0.025 0.037 0.320 O5 C7 #14 O4 6 1 6 0 113.194 1.826 0.026 0.038 0.320 O4 C7 #14 H71 6 1 5 0 108.692 0.115 0.025 0.003 0.436 H71 C7 #14 O4 5 1 6 0 108.692 0.115 0.003 0.000 0.013 O4 C7 #14 H72 6 1 5 0 108.693 0.116 0.025 0.003 0.436 H72 C7 #14 O4 5 1 6 0 108.693 0.116 0.003 0.000 0.013 O5 C7 #14 H71 6 1 5 0 108.683 0.106 0.026 0.003 0.436 H71 C7 #14 O5 5 1 6 0 108.683 0.106 0.003 0.000 0.013 O5 C7 #14 H72 6 1 5 0 108.683 0.106 0.026 0.003 0.436 H72 C7 #14 O5 5 1 6 0 108.683 0.106 0.003 0.000 0.013 H71 C7 #14 H72 5 1 5 0 108.815 -0.021 0.003 0.000 0.115 H72 C7 #14 H71 5 1 5 0 108.815 -0.021 0.003 0.000 0.115 O5 C8 #15 C6 6 37 37 0 112.345 -4.150 -0.016 0.136 0.830 C6 C8 #15 O5 37 37 6 0 112.345 -4.150 -0.002 0.007 0.339 O5 C8 #15 C9 6 37 37 0 125.521 9.026 -0.016 -0.296 0.830 C9 C8 #15 O5 37 37 6 0 125.521 9.026 0.010 0.075 0.339 C6 C8 #15 C9 37 37 37 0 122.134 2.157 -0.002 0.004 -0.411 C9 C8 #15 C6 37 37 37 0 122.134 2.157 0.010 -0.022 -0.411 C8 C9 #16 C10 37 37 37 0 119.265 -0.712 0.010 0.007 -0.411 C10 C9 #16 C8 37 37 37 0 119.265 -0.712 0.032 0.024 -0.411 C8 C9 #16 H9 37 37 5 0 118.158 -2.413 0.010 -0.015 0.250 H9 C9 #16 C8 5 37 37 0 118.158 -2.413 -0.001 0.001 0.279 C10 C9 #16 H9 37 37 5 0 122.576 2.005 0.032 0.041 0.250 H9 C9 #16 C10 5 37 37 0 122.576 2.005 -0.001 -0.001 0.279 N1 C10 #17 C4 40 37 37 0 119.825 -1.808 0.005 -0.019 0.901 C4 C10 #17 N1 37 37 40 0 119.825 -1.808 0.038 -0.074 0.429 N1 C10 #17 C9 40 37 37 0 123.243 1.610 0.005 0.017 0.901 C9 C10 #17 N1 37 37 40 0 123.243 1.610 0.032 0.056 0.429 C4 C10 #17 C9 37 37 37 0 116.928 -3.049 0.038 0.119 -0.411 C9 C10 #17 C4 37 37 37 0 116.928 -3.049 0.032 0.101 -0.411 N1 C11 #18 C12 40 1 1 0 111.033 2.355 0.025 0.044 0.300 C12 C11 #18 N1 1 1 40 0 111.033 2.355 0.013 0.024 0.300 N1 C11 #18 H111 40 1 5 0 111.655 1.785 0.025 0.038 0.335 H111 C11 #18 N1 5 1 40 0 111.655 1.785 0.002 0.000 0.023 N1 C11 #18 H112 40 1 5 0 109.166 -0.704 0.025 -0.015 0.335 H112 C11 #18 N1 5 1 40 0 109.166 -0.704 0.005 0.000 0.023 C12 C11 #18 H111 1 1 5 0 111.003 0.454 0.013 0.003 0.227 H111 C11 #18 C12 5 1 1 0 111.003 0.454 0.002 0.000 0.070 C12 C11 #18 H112 1 1 5 0 108.566 -1.983 0.013 -0.015 0.227 H112 C11 #18 C12 5 1 1 0 108.566 -1.983 0.005 -0.002 0.070 H111 C11 #18 H112 5 1 5 0 105.194 -3.642 0.002 -0.002 0.115 H112 C11 #18 H111 5 1 5 0 105.194 -3.642 0.005 -0.005 0.115 C11 C12 #19 H121 1 1 5 0 110.217 -0.332 0.013 -0.003 0.227 H121 C12 #19 C11 5 1 1 0 110.217 -0.332 0.001 0.000 0.070 C11 C12 #19 H122 1 1 5 0 111.654 1.105 0.013 0.008 0.227 H122 C12 #19 C11 5 1 1 0 111.654 1.105 0.001 0.000 0.070 C11 C12 #19 H123 1 1 5 0 111.003 0.454 0.013 0.003 0.227 H123 C12 #19 C11 5 1 1 0 111.003 0.454 0.002 0.000 0.070 H121 C12 #19 H122 5 1 5 0 108.044 -0.792 0.001 0.000 0.115 H122 C12 #19 H121 5 1 5 0 108.044 -0.792 0.001 0.000 0.115 H121 C12 #19 H123 5 1 5 0 108.098 -0.738 0.001 0.000 0.115 H123 C12 #19 H121 5 1 5 0 108.098 -0.738 0.002 0.000 0.115 H122 C12 #19 H123 5 1 5 0 107.691 -1.145 0.001 0.000 0.115 H123 C12 #19 H122 5 1 5 0 107.691 -1.145 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8302 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C10 C11 #18 9 40 37 1 6.965 -0.005 -0.005 N2 N1 C11 C10 #17 9 40 1 37 -6.396 -0.004 -0.005 C10 N1 C11 N2 #2 37 40 1 9 6.907 -0.005 -0.005 O1 C1 O2 C2 #9 6 3 7 3 0.000 0.000 0.127 O1 C1 C2 O2 #4 6 3 3 7 0.000 0.000 0.127 O2 C1 C2 O1 #3 7 3 3 6 0.000 0.000 0.127 N2 C2 C1 C3 #10 9 3 3 3 0.159 0.000 0.130 N2 C2 C3 C1 #8 9 3 3 3 -0.164 0.000 0.130 C1 C2 C3 N2 #2 3 3 3 9 0.166 0.000 0.130 O3 C3 C2 C4 #11 7 3 3 37 -0.330 0.000 0.130 O3 C3 C4 C2 #9 7 3 37 3 0.349 0.000 0.130 C2 C3 C4 O3 #5 3 3 37 7 -0.330 0.000 0.130 C3 C4 C5 C10 #17 3 37 37 37 0.000 0.000 0.027 C3 C4 C10 C5 #12 3 37 37 37 0.000 0.000 0.027 C5 C4 C10 C3 #10 37 37 37 3 0.000 0.000 0.027 C4 C5 C6 H5 #21 37 37 37 5 -0.064 0.000 0.015 C4 C5 H5 C6 #13 37 37 5 37 0.067 0.000 0.015 C6 C5 H5 C4 #11 37 37 5 37 -0.067 0.000 0.015 O4 C6 C5 C8 #15 6 37 37 37 0.000 0.000 0.048 O4 C6 C8 C5 #12 6 37 37 37 0.000 0.000 0.048 C5 C6 C8 O4 #6 37 37 37 6 0.000 0.000 0.048 O5 C8 C6 C9 #16 6 37 37 37 0.000 0.000 0.048 O5 C8 C9 C6 #13 6 37 37 37 0.000 0.000 0.048 C6 C8 C9 O5 #7 37 37 37 6 0.000 0.000 0.048 C8 C9 C10 H9 #24 37 37 37 5 -0.134 0.000 0.015 C8 C9 H9 C10 #17 37 37 5 37 0.133 0.000 0.015 C10 C9 H9 C8 #15 37 37 5 37 -0.139 0.000 0.015 N1 C10 C4 C9 #16 40 37 37 37 -0.671 0.000 0.046 N1 C10 C9 C4 #11 40 37 37 37 0.696 0.000 0.046 C4 C10 C9 N1 #1 37 37 37 40 -0.653 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0124 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C2 #9 C1 40 9 3 3 0 -179.830 0.000 0.000 16.000 0.000 N1 N2 #2 C2 #9 C3 40 9 3 3 0 0.356 0.001 0.000 16.000 0.000 N1 C10 #17 C4 #11 C3 40 37 37 3 0 -0.844 0.002 0.000 7.000 0.000 N1 C10 #17 C4 #11 C5 40 37 37 37 0 179.112 0.002 0.000 7.000 0.000 N1 C10 #17 C9 #16 C8 40 37 37 37 0 -179.249 0.001 0.000 7.000 0.000 N1 C10 #17 C9 #16 H9 40 37 37 5 0 0.911 0.002 0.000 7.000 0.000 N1 C11 #18 C12 #19 H121 40 1 1 5 0 -178.124 0.001 0.000 0.000 0.300 N1 C11 #18 C12 #19 H122 40 1 1 5 0 61.786 0.001 0.000 0.000 0.300 N1 C11 #18 C12 #19 H123 40 1 1 5 0 -58.389 0.001 0.000 0.000 0.300 N2 N1 #1 C10 #17 C4 9 40 37 37 0 5.858 0.042 0.000 4.000 0.000 N2 N1 #1 C10 #17 C9 9 40 37 37 0 -174.944 0.031 0.000 4.000 0.000 N2 N1 #1 C11 #18 C12 9 40 1 1 0 89.187 0.120 0.000 0.000 0.250 N2 N1 #1 C11 #18 H111 9 40 1 5 0 -146.352 0.149 0.000 0.000 0.250 N2 N1 #1 C11 #18 H112 9 40 1 5 0 -30.469 0.122 0.000 0.000 0.250 N2 C2 #9 C1 #8 O1 9 3 3 6 1 174.991 0.005 0.000 0.600 0.000 N2 C2 #9 C1 #8 O2 9 3 3 7 1 -4.981 0.005 0.000 0.600 0.000 N2 C2 #9 C3 #10 O3 9 3 3 7 1 -176.006 0.003 0.000 0.600 0.000 N2 C2 #9 C3 #10 C4 9 3 3 37 1 4.368 0.003 0.000 0.600 0.000 O1 C1 #8 C2 #9 C3 6 3 3 3 1 -5.197 0.005 0.000 0.600 0.000 O2 C1 #8 O1 #3 H1 7 3 6 24 0 -178.439 0.005 1.662 6.152 -0.058 O2 C1 #8 C2 #9 C3 7 3 3 3 1 174.832 0.005 0.000 0.600 0.000 O3 C3 #10 C2 #9 C1 7 3 3 3 1 4.187 0.003 0.000 0.600 0.000 O3 C3 #10 C4 #11 C5 7 3 37 37 1 -3.485 0.008 0.000 2.256 0.000 O3 C3 #10 C4 #11 C10 7 3 37 37 1 176.472 0.009 0.000 2.256 0.000 O4 C6 #13 C5 #12 C4 6 37 37 37 0 179.893 0.000 0.000 7.000 0.000 O4 C6 #13 C5 #12 H5 6 37 37 5 0 -0.033 0.000 0.000 7.000 0.000 O4 C6 #13 C8 #15 O5 6 37 37 6 0 -0.005 0.000 0.000 7.000 0.000 O4 C6 #13 C8 #15 C9 6 37 37 37 0 179.944 0.000 0.000 7.000 0.000 O4 C7 #14 O5 #7 C8 6 1 6 37 5 -0.035 0.400 0.000 -0.200 0.400 O5 C7 #14 O4 #6 C6 6 1 6 37 5 0.032 0.400 0.000 -0.200 0.400 O5 C8 #15 C6 #13 C5 6 37 37 37 0 179.976 0.000 0.000 7.000 0.000 O5 C8 #15 C9 #16 C10 6 37 37 37 0 -179.923 0.000 0.000 7.000 0.000 O5 C8 #15 C9 #16 H9 6 37 37 5 0 -0.076 0.000 0.000 7.000 0.000 C1 C2 #9 C3 #10 C4 3 3 3 37 1 -175.438 0.004 0.000 0.600 0.000 C2 N2 #2 N1 #1 C10 3 9 40 37 0 -5.628 0.035 0.000 3.600 0.000 C2 N2 #2 N1 #1 C11 3 9 40 1 0 -177.989 0.004 0.000 3.600 0.000 C2 C1 #8 O1 #3 H1 3 3 6 24 2 1.590 1.760 1.663 4.073 0.094 C2 C3 #10 C4 #11 C5 3 3 37 37 1 176.120 0.011 0.000 2.500 0.000 C2 C3 #10 C4 #11 C10 3 3 37 37 1 -3.924 0.012 0.000 2.500 0.000 C3 C4 #11 C5 #12 C6 3 37 37 37 0 -179.853 0.000 0.000 7.000 0.000 C3 C4 #11 C5 #12 H5 3 37 37 5 0 0.072 0.000 0.000 7.000 0.000 C3 C4 #11 C10 #17 C9 3 37 37 37 0 179.909 0.000 0.000 7.000 0.000 C4 C5 #12 C6 #13 C8 37 37 37 37 0 -0.086 0.000 0.000 7.000 0.000 C4 C10 #17 N1 #1 C11 37 37 40 1 0 177.609 0.009 0.000 4.336 0.370 C4 C10 #17 C9 #16 C8 37 37 37 37 0 -0.029 0.000 0.000 7.000 0.000 C4 C10 #17 C9 #16 H9 37 37 37 5 0 -179.870 0.000 0.000 7.000 0.000 C5 C4 #11 C10 #17 C9 37 37 37 37 0 -0.136 0.000 0.000 7.000 0.000 C5 C6 #13 O4 #6 C7 37 37 6 1 0 -179.996 0.000 0.000 4.382 0.000 C5 C6 #13 C8 #15 C9 37 37 37 37 0 -0.075 0.000 0.000 7.000 0.000 C6 O4 #6 C7 #14 H71 37 6 1 5 0 120.887 0.106 0.000 0.000 0.106 C6 O4 #6 C7 #14 H72 37 6 1 5 0 -120.824 0.106 0.000 0.000 0.106 C6 C5 #12 C4 #11 C10 37 37 37 37 0 0.194 0.000 0.000 7.000 0.000 C6 C8 #15 O5 #7 C7 37 37 6 1 5 0.024 0.000 0.000 3.600 0.000 C6 C8 #15 C9 #16 C10 37 37 37 37 0 0.134 0.000 0.000 7.000 0.000 C6 C8 #15 C9 #16 H9 37 37 37 5 0 179.981 0.000 0.000 7.000 0.000 C7 O4 #6 C6 #13 C8 1 6 37 37 5 -0.016 0.000 0.000 3.600 0.000 C7 O5 #7 C8 #15 C9 1 6 37 37 0 -179.924 0.000 0.000 4.382 0.000 C8 O5 #7 C7 #14 H71 37 6 1 5 0 -120.895 0.106 0.000 0.000 0.106 C8 O5 #7 C7 #14 H72 37 6 1 5 0 120.827 0.106 0.000 0.000 0.106 C8 C6 #13 C5 #12 H5 37 37 37 5 0 179.989 0.000 0.000 7.000 0.000 C9 C10 #17 N1 #1 C11 37 37 40 1 0 -3.193 0.381 0.000 4.336 0.370 C10 N1 #1 C11 #18 C12 37 40 1 1 0 -83.239 0.082 0.000 0.000 0.250 C10 N1 #1 C11 #18 H111 37 40 1 5 0 41.222 0.073 0.000 0.000 0.329 C10 N1 #1 C11 #18 H112 37 40 1 5 0 157.105 0.105 0.000 0.000 0.329 C10 C4 #11 C5 #12 H5 37 37 37 5 0 -179.882 0.000 0.000 7.000 0.000 H111 C11 #18 C12 #19 H121 5 1 1 5 0 57.047 -0.755 0.284 -1.386 0.314 H111 C11 #18 C12 #19 H122 5 1 1 5 0 -63.043 -0.893 0.284 -1.386 0.314 H111 C11 #18 C12 #19 H123 5 1 1 5 0 176.781 -0.002 0.284 -1.386 0.314 H112 C11 #18 C12 #19 H121 5 1 1 5 0 -58.110 -0.781 0.284 -1.386 0.314 H112 C11 #18 C12 #19 H122 5 1 1 5 0 -178.200 -0.001 0.284 -1.386 0.314 H112 C11 #18 C12 #19 H123 5 1 1 5 0 61.624 -0.863 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 0.9270 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 61.357 33.512 67.332 -33.820 28.704 -0.859 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 N2 #2 3.597 -0.071 0.098 -0.169 21.837 3.682 0.073 O2 #4 N1 #1 4.160 -0.051 0.016 -0.067 19.203 3.717 0.070 O2 #4 N2 #2 2.792 0.872 1.694 -0.822 24.578 3.655 0.072 O3 #5 N1 #1 3.993 -0.060 0.028 -0.087 19.997 3.717 0.070 O3 #5 N2 #2 3.513 -0.067 0.119 -0.186 19.605 3.655 0.072 O3 #5 O1 #3 2.537 1.978 3.256 -1.278 47.554 3.526 0.076 C1 #8 N1 #1 3.717 -0.059 0.145 -0.203 -20.332 3.938 0.070 C1 #8 O3 #5 2.893 0.764 1.502 -0.737 -34.729 3.776 0.066 C3 #10 N1 #1 2.771 2.327 3.675 -1.348 -18.241 3.938 0.070 C3 #10 O1 #3 2.891 0.862 1.650 -0.788 -26.633 3.799 0.067 C3 #10 O2 #4 3.757 -0.066 0.070 -0.136 -18.043 3.776 0.066 C4 #11 N2 #2 2.855 1.974 3.176 -1.202 -3.636 4.015 0.066 C4 #11 O1 #3 4.347 -0.048 0.017 -0.065 -4.231 3.936 0.063 C4 #11 O4 #6 3.660 -0.045 0.156 -0.201 -2.098 3.936 0.063 C4 #11 O5 #7 4.075 -0.060 0.040 -0.100 -2.515 3.936 0.063 C4 #11 C1 #8 3.958 -0.064 0.103 -0.167 3.857 4.095 0.067 C5 #12 N1 #1 3.743 -0.043 0.186 -0.229 4.207 4.055 0.068 C5 #12 N2 #2 4.257 -0.059 0.031 -0.090 5.690 4.015 0.066 C5 #12 O3 #5 2.840 1.443 2.416 -0.973 7.369 3.916 0.061 C5 #12 O5 #7 3.561 -0.022 0.219 -0.241 3.750 3.936 0.063 C5 #12 C2 #9 3.822 -0.050 0.160 -0.210 -4.342 4.095 0.067 C6 #13 N1 #1 4.203 -0.065 0.043 -0.107 -2.751 4.055 0.068 C6 #13 O3 #5 4.205 -0.052 0.024 -0.076 -3.670 3.916 0.061 C6 #13 C3 #10 3.709 -0.025 0.230 -0.255 2.644 4.095 0.067 C7 #14 C4 #11 4.465 -0.053 0.020 -0.073 3.550 4.075 0.067 C7 #14 C5 #12 3.512 0.064 0.414 -0.350 -5.873 4.075 0.067 C8 #15 N1 #1 3.714 -0.037 0.204 -0.241 -2.331 4.055 0.068 C8 #15 C3 #10 4.182 -0.066 0.051 -0.117 3.132 4.095 0.067 C8 #15 C4 #11 2.722 5.073 7.259 -2.186 0.639 4.193 0.068 C9 #16 N2 #2 3.730 -0.047 0.168 -0.215 4.862 4.015 0.066 C9 #16 O4 #6 3.577 -0.027 0.207 -0.234 3.734 3.936 0.063 C9 #16 C2 #9 4.212 -0.065 0.047 -0.111 -5.260 4.095 0.067 C9 #16 C3 #10 3.724 -0.029 0.219 -0.248 -4.788 4.095 0.067 C9 #16 C5 #12 2.822 3.600 5.341 -1.741 1.951 4.193 0.068 C9 #16 C7 #14 3.524 0.056 0.399 -0.343 -5.854 4.075 0.067 C10 #17 O3 #5 3.592 -0.034 0.180 -0.214 -3.898 3.916 0.061 C10 #17 O4 #6 4.150 -0.057 0.032 -0.089 -2.866 3.936 0.063 C10 #17 O5 #7 3.693 -0.050 0.140 -0.190 -2.412 3.936 0.063 C10 #17 C1 #8 4.341 -0.060 0.031 -0.091 5.445 4.095 0.067 C10 #17 C2 #9 2.806 2.963 4.496 -1.533 3.924 4.095 0.067 C10 #17 C6 #13 2.802 3.866 5.690 -1.823 0.721 4.193 0.068 C10 #17 C7 #14 4.520 -0.050 0.017 -0.067 4.069 4.075 0.067 C11 #18 C2 #9 3.607 -0.031 0.218 -0.249 11.310 3.961 0.068 C11 #18 C3 #10 4.239 -0.059 0.028 -0.087 13.826 3.961 0.068 C11 #18 C4 #11 3.801 -0.050 0.160 -0.210 2.058 4.075 0.067 C11 #18 C8 #15 4.344 -0.058 0.029 -0.088 2.301 4.075 0.067 C11 #18 C9 #16 2.961 1.538 2.587 -1.049 -4.579 4.075 0.067 C12 #19 N2 #2 3.189 0.231 0.716 -0.485 0.000 3.867 0.069 C12 #19 C2 #9 4.335 -0.054 0.021 -0.075 0.000 3.961 0.068 C12 #19 C4 #11 4.495 -0.051 0.019 -0.070 0.000 4.075 0.067 C12 #19 C9 #16 3.498 0.075 0.434 -0.359 0.000 4.075 0.067 C12 #19 C10 #17 3.268 0.379 0.936 -0.557 0.000 4.075 0.067 H1 #20 O3 #5 1.678 0.822 1.252 -0.430 -54.773 2.443 0.019 H1 #20 C2 #9 2.453 0.571 1.017 -0.446 22.391 3.299 0.033 H1 #20 C3 #10 2.355 0.931 1.509 -0.578 33.398 3.299 0.033 H5 #21 O3 #5 2.590 0.267 0.602 -0.335 -10.754 3.280 0.036 H5 #21 O4 #6 2.737 0.122 0.372 -0.250 -4.859 3.325 0.035 H5 #21 C3 #10 2.724 0.429 0.784 -0.354 6.515 3.633 0.027 H5 #21 C8 #15 3.378 -0.001 0.104 -0.104 0.899 3.793 0.025 H5 #21 C9 #16 3.907 -0.024 0.017 -0.040 -1.888 3.793 0.025 H5 #21 C10 #17 3.463 -0.012 0.077 -0.089 1.063 3.793 0.025 H71 #22 C6 #13 2.914 0.276 0.547 -0.272 0.000 3.793 0.025 H71 #22 C8 #15 2.916 0.273 0.543 -0.270 0.000 3.793 0.025 H72 #23 C6 #13 2.913 0.276 0.548 -0.272 0.000 3.793 0.025 H72 #23 C8 #15 2.915 0.274 0.544 -0.271 0.000 3.793 0.025 H9 #24 N1 #1 2.771 0.279 0.582 -0.304 -5.656 3.563 0.030 H9 #24 O5 #7 2.690 0.172 0.452 -0.280 -4.943 3.325 0.035 H9 #24 C4 #11 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H9 #24 C5 #12 3.904 -0.024 0.017 -0.041 -1.890 3.793 0.025 H9 #24 C6 #13 3.372 0.000 0.106 -0.106 0.901 3.793 0.025 H9 #24 C11 #18 2.681 0.478 0.856 -0.378 6.733 3.599 0.028 H9 #24 C12 #19 3.089 0.032 0.183 -0.152 0.000 3.599 0.028 H111 #25 N2 #2 3.263 -0.024 0.073 -0.097 0.000 3.489 0.031 H111 #25 C8 #15 4.059 -0.021 0.010 -0.032 0.000 3.793 0.025 H111 #25 C9 #16 2.726 0.646 1.062 -0.415 0.000 3.793 0.025 H111 #25 C10 #17 2.742 0.605 1.006 -0.401 0.000 3.793 0.025 H111 #25 H9 #24 2.166 0.476 0.808 -0.332 0.000 2.970 0.022 H112 #26 N2 #2 2.475 0.953 1.526 -0.573 0.000 3.489 0.031 H112 #26 C2 #9 3.761 -0.026 0.018 -0.044 0.000 3.633 0.027 H112 #26 C9 #16 3.977 -0.023 0.013 -0.036 0.000 3.793 0.025 H112 #26 C10 #17 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025 H121 #27 N1 #1 3.413 -0.027 0.051 -0.079 0.000 3.563 0.030 H121 #27 H111 #25 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 H121 #27 H112 #26 2.463 0.063 0.209 -0.146 0.000 2.970 0.022 H122 #28 N1 #1 2.760 0.296 0.607 -0.311 0.000 3.563 0.030 H122 #28 N2 #2 3.685 -0.028 0.015 -0.044 0.000 3.489 0.031 H122 #28 C9 #16 3.003 0.174 0.398 -0.224 0.000 3.793 0.025 H122 #28 C10 #17 3.081 0.111 0.300 -0.190 0.000 3.793 0.025 H122 #28 H9 #24 2.592 0.011 0.116 -0.105 0.000 2.970 0.022 H122 #28 H111 #25 2.551 0.024 0.140 -0.116 0.000 2.970 0.022 H122 #28 H112 #26 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H123 #29 N1 #1 2.724 0.357 0.695 -0.338 0.000 3.563 0.030 H123 #29 N2 #2 2.985 0.039 0.212 -0.172 0.000 3.489 0.031 H123 #29 C10 #17 3.657 -0.023 0.039 -0.062 0.000 3.793 0.025 H123 #29 H111 #25 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H123 #29 H112 #26 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,4-BIS(TRIMETHYLSILYL)-1,4-DIHYDROPYRAZINE (AT -110DEG.C) 981051410 New Structure Name/Conformational Index: DEWJEU RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 21 SUBRING 1 has 8 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI N1 #2 NC=C C1 #3 C=C C2 #4 C=C C3 #5 CR C4 #6 CR C5 #7 CR H1 #8 HC H2 #9 HC H31 #10 HC H32 #11 HC H33 #12 HC H41 #13 HC H42 #14 HC H43 #15 HC H51 #16 HC H52 #17 HC H53 #18 HC C2B #19 C=C C1B #20 C=C N1B #21 NC=C H2B #22 HC H1B #23 HC SI1B #24 SI C3B #25 CR C4B #26 CR C5B #27 CR H31B #28 HC H32B #29 HC H33B #30 HC H41B #31 HC H42B #32 HC H43B #33 HC H51B #34 HC H52B #35 HC H53B #36 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 N1 #2 40 C1 #3 2 C2 #4 2 C3 #5 1 C4 #6 1 C5 #7 1 H1 #8 5 H2 #9 5 H31 #10 5 H32 #11 5 H33 #12 5 H41 #13 5 H42 #14 5 H43 #15 5 H51 #16 5 H52 #17 5 H53 #18 5 C2B #19 2 C1B #20 2 N1B #21 40 H2B #22 5 H1B #23 5 SI1B #24 19 C3B #25 1 C4B #26 1 C5B #27 1 H31B #28 5 H32B #29 5 H33B #30 5 H41B #31 5 H42B #32 5 H43B #33 5 H51B #34 5 H52B #35 5 H53B #36 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000 H41 #13 0.000 H42 #14 0.000 H43 #15 0.000 H51 #16 0.000 H52 #17 0.000 H53 #18 0.000 C2B #19 0.000 C1B #20 0.000 N1B #21 0.000 H2B #22 0.000 H1B #23 0.000 SI1B #24 0.000 C3B #25 0.000 C4B #26 0.000 C5B #27 0.000 H31B #28 0.000 H32B #29 0.000 H33B #30 0.000 H41B #31 0.000 H42B #32 0.000 H43B #33 0.000 H51B #34 0.000 H52B #35 0.000 H53B #36 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.600 N1 #2 -0.558 C1 #3 -0.050 C2 #4 -0.050 C3 #5 -0.081 C4 #6 -0.081 C5 #7 -0.081 H1 #8 0.150 H2 #9 0.150 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000 H41 #13 0.000 H42 #14 0.000 H43 #15 0.000 H51 #16 0.000 H52 #17 0.000 H53 #18 0.000 C2B #19 -0.050 C1B #20 -0.050 N1B #21 -0.558 H2B #22 0.150 H1B #23 0.150 SI1B #24 0.600 C3B #25 -0.081 C4B #26 -0.081 C5B #27 -0.081 H31B #28 0.000 H32B #29 0.000 H33B #30 0.000 H41B #31 0.000 H42B #32 0.000 H43B #33 0.000 H51B #34 0.000 H52B #35 0.000 H53B #36 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 45.49319 Bond Stretching 6.59521 Angle Bending 7.72195 Out-of-Plane Bending 0.00000 Stretch-Bend -5.23138 Bond Torsion Rotatable Bonds 1.37916 Ring Bonds 0.00000 Total Torsion 1.37916 Nonbonded vdW Repulsion 44.45617 vdW Attraction -26.66176 Net vdW 17.79441 Electrostatic 17.23383 RMS gradient = 2.32E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 N1 #2 19 40 0 1.747 1.686 0.061 1.055 4.470 SI1 #1 C3 #5 19 1 0 1.862 1.830 0.032 0.200 2.866 SI1 #1 C4 #6 19 1 0 1.865 1.830 0.035 0.236 2.866 SI1 #1 C5 #7 19 1 0 1.865 1.830 0.035 0.237 2.866 N1 #2 C1 #3 40 2 0 1.410 1.370 0.040 0.661 6.110 N1 #2 C2 #4 40 2 0 1.413 1.370 0.043 0.753 6.110 C1 #3 H1 #8 2 5 0 1.085 1.083 0.002 0.001 5.170 C1 #3 C2B #19 2 2 0 1.348 1.333 0.015 0.146 9.505 C2 #4 H2 #9 2 5 0 1.086 1.083 0.003 0.003 5.170 C2 #4 C1B #20 2 2 0 1.348 1.333 0.015 0.146 9.505 C3 #5 H31 #10 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 H32 #11 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 H33 #12 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #6 H41 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #6 H42 #14 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #6 H43 #15 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #7 H51 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #7 H52 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #7 H53 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C2B #19 N1B #21 2 40 0 1.413 1.370 0.043 0.753 6.110 C2B #19 H2B #22 2 5 0 1.086 1.083 0.003 0.003 5.170 C1B #20 N1B #21 2 40 0 1.410 1.370 0.040 0.661 6.110 C1B #20 H1B #23 2 5 0 1.085 1.083 0.002 0.001 5.170 N1B #21 SI1B #24 40 19 0 1.747 1.686 0.061 1.055 4.470 SI1B #24 C3B #25 19 1 0 1.862 1.830 0.032 0.200 2.866 SI1B #24 C4B #26 19 1 0 1.865 1.830 0.035 0.236 2.866 SI1B #24 C5B #27 19 1 0 1.865 1.830 0.035 0.237 2.866 C3B #25 H31B #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C3B #25 H32B #29 1 5 0 1.094 1.093 0.001 0.001 4.766 C3B #25 H33B #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C4B #26 H41B #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C4B #26 H42B #32 1 5 0 1.094 1.093 0.001 0.001 4.766 C4B #26 H43B #33 1 5 0 1.094 1.093 0.001 0.001 4.766 C5B #27 H51B #34 1 5 0 1.094 1.093 0.001 0.001 4.766 C5B #27 H52B #35 1 5 0 1.094 1.093 0.001 0.000 4.766 C5B #27 H53B #36 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 6.5952 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 SI1 #1 C3 40 19 1 0 110.697 108.858 1.839 0.055 0.754 N1 SI1 #1 C4 40 19 1 0 107.332 108.858 -1.526 0.039 0.754 N1 SI1 #1 C5 40 19 1 0 107.335 108.858 -1.523 0.039 0.754 C3 SI1 #1 C4 1 19 1 0 110.209 113.339 -3.130 0.135 0.616 C3 SI1 #1 C5 1 19 1 0 110.206 113.339 -3.133 0.135 0.616 C4 SI1 #1 C5 1 19 1 0 110.989 113.339 -2.350 0.076 0.616 SI1 N1 #2 C1 19 40 2 0 124.231 128.087 -3.856 0.245 0.732 SI1 N1 #2 C2 19 40 2 0 122.249 128.087 -5.838 0.569 0.732 C1 N1 #2 C2 2 40 2 0 113.520 120.651 -7.131 1.167 0.997 N1 C1 #3 H1 40 2 5 0 116.650 112.322 4.328 0.226 0.568 N1 C1 #3 C2B 40 2 2 0 123.178 126.830 -3.652 0.232 0.773 H1 C1 #3 C2B 5 2 2 0 120.172 121.004 -0.832 0.008 0.535 N1 C2 #4 H2 40 2 5 0 116.152 112.322 3.830 0.178 0.568 N1 C2 #4 C1B 40 2 2 0 123.302 126.830 -3.528 0.216 0.773 H2 C2 #4 C1B 5 2 2 0 120.545 121.004 -0.459 0.002 0.535 SI1 C3 #5 H31 19 1 5 0 111.330 113.195 -1.865 0.035 0.450 SI1 C3 #5 H32 19 1 5 0 111.332 113.195 -1.863 0.035 0.450 SI1 C3 #5 H33 19 1 5 0 110.509 113.195 -2.686 0.072 0.450 H31 C3 #5 H32 5 1 5 0 108.273 108.836 -0.563 0.004 0.516 H31 C3 #5 H33 5 1 5 0 107.617 108.836 -1.219 0.017 0.516 H32 C3 #5 H33 5 1 5 0 107.622 108.836 -1.214 0.017 0.516 SI1 C4 #6 H41 19 1 5 0 111.315 113.195 -1.880 0.035 0.450 SI1 C4 #6 H42 19 1 5 0 110.921 113.195 -2.274 0.052 0.450 SI1 C4 #6 H43 19 1 5 0 110.666 113.195 -2.529 0.064 0.450 H41 C4 #6 H42 5 1 5 0 108.058 108.836 -0.778 0.007 0.516 H41 C4 #6 H43 5 1 5 0 107.821 108.836 -1.015 0.012 0.516 H42 C4 #6 H43 5 1 5 0 107.923 108.836 -0.913 0.009 0.516 SI1 C5 #7 H51 19 1 5 0 110.917 113.195 -2.278 0.052 0.450 SI1 C5 #7 H52 19 1 5 0 111.314 113.195 -1.881 0.035 0.450 SI1 C5 #7 H53 19 1 5 0 110.670 113.195 -2.525 0.064 0.450 H51 C5 #7 H52 5 1 5 0 108.051 108.836 -0.785 0.007 0.516 H51 C5 #7 H53 5 1 5 0 107.929 108.836 -0.907 0.009 0.516 H52 C5 #7 H53 5 1 5 0 107.823 108.836 -1.013 0.012 0.516 C1 C2B #19 N1B 2 2 40 0 123.302 126.830 -3.528 0.216 0.773 C1 C2B #19 H2B 2 2 5 0 120.545 121.004 -0.459 0.002 0.535 N1B C2B #19 H2B 40 2 5 0 116.152 112.322 3.830 0.178 0.568 C2 C1B #20 N1B 2 2 40 0 123.178 126.830 -3.652 0.232 0.773 C2 C1B #20 H1B 2 2 5 0 120.172 121.004 -0.832 0.008 0.535 N1B C1B #20 H1B 40 2 5 0 116.650 112.322 4.328 0.226 0.568 C2B N1B #21 C1B 2 40 2 0 113.520 120.651 -7.131 1.167 0.997 C2B N1B #21 SI1B 2 40 19 0 122.249 128.087 -5.838 0.569 0.732 C1B N1B #21 SI1B 2 40 19 0 124.231 128.087 -3.856 0.245 0.732 N1B SI1B #24 C3B 40 19 1 0 110.697 108.858 1.839 0.055 0.754 N1B SI1B #24 C4B 40 19 1 0 107.332 108.858 -1.526 0.039 0.754 N1B SI1B #24 C5B 40 19 1 0 107.335 108.858 -1.523 0.039 0.754 C3B SI1B #24 C4B 1 19 1 0 110.209 113.339 -3.130 0.135 0.616 C3B SI1B #24 C5B 1 19 1 0 110.206 113.339 -3.133 0.135 0.616 C4B SI1B #24 C5B 1 19 1 0 110.989 113.339 -2.350 0.076 0.616 SI1B C3B #25 H31B 19 1 5 0 111.330 113.195 -1.865 0.035 0.450 SI1B C3B #25 H32B 19 1 5 0 111.332 113.195 -1.863 0.035 0.450 SI1B C3B #25 H33B 19 1 5 0 110.509 113.195 -2.686 0.072 0.450 H31B C3B #25 H32B 5 1 5 0 108.273 108.836 -0.563 0.004 0.516 H31B C3B #25 H33B 5 1 5 0 107.617 108.836 -1.219 0.017 0.516 H32B C3B #25 H33B 5 1 5 0 107.622 108.836 -1.214 0.017 0.516 SI1B C4B #26 H41B 19 1 5 0 111.315 113.195 -1.880 0.035 0.450 SI1B C4B #26 H42B 19 1 5 0 110.921 113.195 -2.274 0.052 0.450 SI1B C4B #26 H43B 19 1 5 0 110.666 113.195 -2.529 0.064 0.450 H41B C4B #26 H42B 5 1 5 0 108.058 108.836 -0.778 0.007 0.516 H41B C4B #26 H43B 5 1 5 0 107.821 108.836 -1.015 0.012 0.516 H42B C4B #26 H43B 5 1 5 0 107.923 108.836 -0.913 0.009 0.516 SI1B C5B #27 H51B 19 1 5 0 110.917 113.195 -2.278 0.052 0.450 SI1B C5B #27 H52B 19 1 5 0 111.314 113.195 -1.881 0.035 0.450 SI1B C5B #27 H53B 19 1 5 0 110.670 113.195 -2.525 0.064 0.450 H51B C5B #27 H52B 5 1 5 0 108.051 108.836 -0.785 0.007 0.516 H51B C5B #27 H53B 5 1 5 0 107.929 108.836 -0.907 0.009 0.516 H52B C5B #27 H53B 5 1 5 0 107.823 108.836 -1.013 0.012 0.516 TOTAL ANGLE STRAIN ENERGY = 7.7220 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 SI1 #1 C3 40 19 1 0 110.697 1.839 0.061 0.084 0.300 C3 SI1 #1 N1 1 19 40 0 110.697 1.839 0.032 0.045 0.300 N1 SI1 #1 C4 40 19 1 0 107.332 -1.526 0.061 -0.070 0.300 C4 SI1 #1 N1 1 19 40 0 107.332 -1.526 0.035 -0.040 0.300 N1 SI1 #1 C5 40 19 1 0 107.335 -1.523 0.061 -0.070 0.300 C5 SI1 #1 N1 1 19 40 0 107.335 -1.523 0.035 -0.040 0.300 C3 SI1 #1 C4 1 19 1 0 110.209 -3.130 0.032 -0.076 0.300 C4 SI1 #1 C3 1 19 1 0 110.209 -3.130 0.035 -0.083 0.300 C3 SI1 #1 C5 1 19 1 0 110.206 -3.133 0.032 -0.076 0.300 C5 SI1 #1 C3 1 19 1 0 110.206 -3.133 0.035 -0.083 0.300 C4 SI1 #1 C5 1 19 1 0 110.989 -2.350 0.035 -0.062 0.300 C5 SI1 #1 C4 1 19 1 0 110.989 -2.350 0.035 -0.062 0.300 SI1 N1 #2 C1 19 40 2 0 124.231 -3.856 0.061 -0.294 0.500 C1 N1 #2 SI1 2 40 19 0 124.231 -3.856 0.040 -0.117 0.300 SI1 N1 #2 C2 19 40 2 0 122.249 -5.838 0.061 -0.446 0.500 C2 N1 #2 SI1 2 40 19 0 122.249 -5.838 0.043 -0.190 0.300 C1 N1 #2 C2 2 40 2 0 113.520 -7.131 0.040 -0.217 0.300 C2 N1 #2 C1 2 40 2 0 113.520 -7.131 0.043 -0.232 0.300 N1 C1 #3 H1 40 2 5 0 116.650 4.328 0.040 0.203 0.463 H1 C1 #3 N1 5 2 40 0 116.650 4.328 0.002 0.001 0.070 N1 C1 #3 C2B 40 2 2 0 123.178 -3.652 0.040 -0.144 0.390 C2B C1 #3 N1 2 2 40 0 123.178 -3.652 0.015 -0.039 0.289 H1 C1 #3 C2B 5 2 2 0 120.172 -0.832 0.002 -0.001 0.157 C2B C1 #3 H1 2 2 5 0 120.172 -0.832 0.015 -0.006 0.207 N1 C2 #4 H2 40 2 5 0 116.152 3.830 0.043 0.192 0.463 H2 C2 #4 N1 5 2 40 0 116.152 3.830 0.003 0.002 0.070 N1 C2 #4 C1B 40 2 2 0 123.302 -3.528 0.043 -0.149 0.390 C1B C2 #4 N1 2 2 40 0 123.302 -3.528 0.015 -0.038 0.289 H2 C2 #4 C1B 5 2 2 0 120.545 -0.459 0.003 -0.001 0.157 C1B C2 #4 H2 2 2 5 0 120.545 -0.459 0.015 -0.004 0.207 SI1 C3 #5 H31 19 1 5 0 111.330 -1.865 0.032 -0.053 0.350 H31 C3 #5 SI1 5 1 19 0 111.330 -1.865 0.001 0.000 0.050 SI1 C3 #5 H32 19 1 5 0 111.332 -1.863 0.032 -0.053 0.350 H32 C3 #5 SI1 5 1 19 0 111.332 -1.863 0.001 0.000 0.050 SI1 C3 #5 H33 19 1 5 0 110.509 -2.686 0.032 -0.076 0.350 H33 C3 #5 SI1 5 1 19 0 110.509 -2.686 0.002 -0.001 0.050 H31 C3 #5 H32 5 1 5 0 108.273 -0.563 0.001 0.000 0.115 H32 C3 #5 H31 5 1 5 0 108.273 -0.563 0.001 0.000 0.115 H31 C3 #5 H33 5 1 5 0 107.617 -1.219 0.001 0.000 0.115 H33 C3 #5 H31 5 1 5 0 107.617 -1.219 0.002 -0.001 0.115 H32 C3 #5 H33 5 1 5 0 107.622 -1.214 0.001 0.000 0.115 H33 C3 #5 H32 5 1 5 0 107.622 -1.214 0.002 -0.001 0.115 SI1 C4 #6 H41 19 1 5 0 111.315 -1.880 0.035 -0.058 0.350 H41 C4 #6 SI1 5 1 19 0 111.315 -1.880 0.001 0.000 0.050 SI1 C4 #6 H42 19 1 5 0 110.921 -2.274 0.035 -0.070 0.350 H42 C4 #6 SI1 5 1 19 0 110.921 -2.274 0.001 0.000 0.050 SI1 C4 #6 H43 19 1 5 0 110.666 -2.529 0.035 -0.078 0.350 H43 C4 #6 SI1 5 1 19 0 110.666 -2.529 0.001 0.000 0.050 H41 C4 #6 H42 5 1 5 0 108.058 -0.778 0.001 0.000 0.115 H42 C4 #6 H41 5 1 5 0 108.058 -0.778 0.001 0.000 0.115 H41 C4 #6 H43 5 1 5 0 107.821 -1.015 0.001 0.000 0.115 H43 C4 #6 H41 5 1 5 0 107.821 -1.015 0.001 0.000 0.115 H42 C4 #6 H43 5 1 5 0 107.923 -0.913 0.001 0.000 0.115 H43 C4 #6 H42 5 1 5 0 107.923 -0.913 0.001 0.000 0.115 SI1 C5 #7 H51 19 1 5 0 110.917 -2.278 0.035 -0.070 0.350 H51 C5 #7 SI1 5 1 19 0 110.917 -2.278 0.001 0.000 0.050 SI1 C5 #7 H52 19 1 5 0 111.314 -1.881 0.035 -0.058 0.350 H52 C5 #7 SI1 5 1 19 0 111.314 -1.881 0.001 0.000 0.050 SI1 C5 #7 H53 19 1 5 0 110.670 -2.525 0.035 -0.078 0.350 H53 C5 #7 SI1 5 1 19 0 110.670 -2.525 0.001 0.000 0.050 H51 C5 #7 H52 5 1 5 0 108.051 -0.785 0.001 0.000 0.115 H52 C5 #7 H51 5 1 5 0 108.051 -0.785 0.001 0.000 0.115 H51 C5 #7 H53 5 1 5 0 107.929 -0.907 0.001 0.000 0.115 H53 C5 #7 H51 5 1 5 0 107.929 -0.907 0.001 0.000 0.115 H52 C5 #7 H53 5 1 5 0 107.823 -1.013 0.001 0.000 0.115 H53 C5 #7 H52 5 1 5 0 107.823 -1.013 0.001 0.000 0.115 C1 C2B #19 N1B 2 2 40 0 123.302 -3.528 0.015 -0.038 0.289 N1B C2B #19 C1 40 2 2 0 123.302 -3.528 0.043 -0.149 0.390 C1 C2B #19 H2B 2 2 5 0 120.545 -0.459 0.015 -0.004 0.207 H2B C2B #19 C1 5 2 2 0 120.545 -0.459 0.003 -0.001 0.157 N1B C2B #19 H2B 40 2 5 0 116.152 3.830 0.043 0.192 0.463 H2B C2B #19 N1B 5 2 40 0 116.152 3.830 0.003 0.002 0.070 C2 C1B #20 N1B 2 2 40 0 123.178 -3.652 0.015 -0.039 0.289 N1B C1B #20 C2 40 2 2 0 123.178 -3.652 0.040 -0.144 0.390 C2 C1B #20 H1B 2 2 5 0 120.172 -0.832 0.015 -0.006 0.207 H1B C1B #20 C2 5 2 2 0 120.172 -0.832 0.002 -0.001 0.157 N1B C1B #20 H1B 40 2 5 0 116.650 4.328 0.040 0.203 0.463 H1B C1B #20 N1B 5 2 40 0 116.650 4.328 0.002 0.001 0.070 C2B N1B #21 C1B 2 40 2 0 113.520 -7.131 0.043 -0.232 0.300 C1B N1B #21 C2B 2 40 2 0 113.520 -7.131 0.040 -0.217 0.300 C2B N1B #21 SI1B 2 40 19 0 122.249 -5.838 0.043 -0.190 0.300 SI1B N1B #21 C2B 19 40 2 0 122.249 -5.838 0.061 -0.446 0.500 C1B N1B #21 SI1B 2 40 19 0 124.231 -3.856 0.040 -0.117 0.300 SI1B N1B #21 C1B 19 40 2 0 124.231 -3.856 0.061 -0.294 0.500 N1B SI1B #24 C3B 40 19 1 0 110.697 1.839 0.061 0.084 0.300 C3B SI1B #24 N1B 1 19 40 0 110.697 1.839 0.032 0.045 0.300 N1B SI1B #24 C4B 40 19 1 0 107.332 -1.526 0.061 -0.070 0.300 C4B SI1B #24 N1B 1 19 40 0 107.332 -1.526 0.035 -0.040 0.300 N1B SI1B #24 C5B 40 19 1 0 107.335 -1.523 0.061 -0.070 0.300 C5B SI1B #24 N1B 1 19 40 0 107.335 -1.523 0.035 -0.040 0.300 C3B SI1B #24 C4B 1 19 1 0 110.209 -3.130 0.032 -0.076 0.300 C4B SI1B #24 C3B 1 19 1 0 110.209 -3.130 0.035 -0.083 0.300 C3B SI1B #24 C5B 1 19 1 0 110.206 -3.133 0.032 -0.076 0.300 C5B SI1B #24 C3B 1 19 1 0 110.206 -3.133 0.035 -0.083 0.300 C4B SI1B #24 C5B 1 19 1 0 110.989 -2.350 0.035 -0.062 0.300 C5B SI1B #24 C4B 1 19 1 0 110.989 -2.350 0.035 -0.062 0.300 SI1B C3B #25 H31B 19 1 5 0 111.330 -1.865 0.032 -0.053 0.350 H31B C3B #25 SI1B 5 1 19 0 111.330 -1.865 0.001 0.000 0.050 SI1B C3B #25 H32B 19 1 5 0 111.332 -1.863 0.032 -0.053 0.350 H32B C3B #25 SI1B 5 1 19 0 111.332 -1.863 0.001 0.000 0.050 SI1B C3B #25 H33B 19 1 5 0 110.509 -2.686 0.032 -0.076 0.350 H33B C3B #25 SI1B 5 1 19 0 110.509 -2.686 0.002 -0.001 0.050 H31B C3B #25 H32B 5 1 5 0 108.273 -0.563 0.001 0.000 0.115 H32B C3B #25 H31B 5 1 5 0 108.273 -0.563 0.001 0.000 0.115 H31B C3B #25 H33B 5 1 5 0 107.617 -1.219 0.001 0.000 0.115 H33B C3B #25 H31B 5 1 5 0 107.617 -1.219 0.002 -0.001 0.115 H32B C3B #25 H33B 5 1 5 0 107.622 -1.214 0.001 0.000 0.115 H33B C3B #25 H32B 5 1 5 0 107.622 -1.214 0.002 -0.001 0.115 SI1B C4B #26 H41B 19 1 5 0 111.315 -1.880 0.035 -0.058 0.350 H41B C4B #26 SI1B 5 1 19 0 111.315 -1.880 0.001 0.000 0.050 SI1B C4B #26 H42B 19 1 5 0 110.921 -2.274 0.035 -0.070 0.350 H42B C4B #26 SI1B 5 1 19 0 110.921 -2.274 0.001 0.000 0.050 SI1B C4B #26 H43B 19 1 5 0 110.666 -2.529 0.035 -0.078 0.350 H43B C4B #26 SI1B 5 1 19 0 110.666 -2.529 0.001 0.000 0.050 H41B C4B #26 H42B 5 1 5 0 108.058 -0.778 0.001 0.000 0.115 H42B C4B #26 H41B 5 1 5 0 108.058 -0.778 0.001 0.000 0.115 H41B C4B #26 H43B 5 1 5 0 107.821 -1.015 0.001 0.000 0.115 H43B C4B #26 H41B 5 1 5 0 107.821 -1.015 0.001 0.000 0.115 H42B C4B #26 H43B 5 1 5 0 107.923 -0.913 0.001 0.000 0.115 H43B C4B #26 H42B 5 1 5 0 107.923 -0.913 0.001 0.000 0.115 SI1B C5B #27 H51B 19 1 5 0 110.917 -2.278 0.035 -0.070 0.350 H51B C5B #27 SI1B 5 1 19 0 110.917 -2.278 0.001 0.000 0.050 SI1B C5B #27 H52B 19 1 5 0 111.314 -1.881 0.035 -0.058 0.350 H52B C5B #27 SI1B 5 1 19 0 111.314 -1.881 0.001 0.000 0.050 SI1B C5B #27 H53B 19 1 5 0 110.670 -2.525 0.035 -0.078 0.350 H53B C5B #27 SI1B 5 1 19 0 110.670 -2.525 0.001 0.000 0.050 H51B C5B #27 H52B 5 1 5 0 108.051 -0.785 0.001 0.000 0.115 H52B C5B #27 H51B 5 1 5 0 108.051 -0.785 0.001 0.000 0.115 H51B C5B #27 H53B 5 1 5 0 107.929 -0.907 0.001 0.000 0.115 H53B C5B #27 H51B 5 1 5 0 107.929 -0.907 0.001 0.000 0.115 H52B C5B #27 H53B 5 1 5 0 107.823 -1.013 0.001 0.000 0.115 H53B C5B #27 H52B 5 1 5 0 107.823 -1.013 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -5.2314 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- SI1 N1 C1 C2 #4 19 40 2 2 0.000 0.000 -0.005 SI1 N1 C2 C1 #3 19 40 2 2 0.000 0.000 -0.005 C1 N1 C2 SI1 #1 2 40 2 19 0.000 0.000 -0.005 N1 C1 H1 C2B #19 40 2 5 2 0.000 0.000 0.012 N1 C1 C2B H1 #8 40 2 2 5 0.000 0.000 0.012 H1 C1 C2B N1 #2 5 2 2 40 0.000 0.000 0.012 N1 C2 H2 C1B #20 40 2 5 2 0.000 0.000 0.012 N1 C2 C1B H2 #9 40 2 2 5 0.000 0.000 0.012 H2 C2 C1B N1 #2 5 2 2 40 0.000 0.000 0.012 C1 C2B N1B H2B #22 2 2 40 5 0.000 0.000 0.012 C1 C2B H2B N1B #21 2 2 5 40 0.000 0.000 0.012 N1B C2B H2B C1 #3 40 2 5 2 0.000 0.000 0.012 C2 C1B N1B H1B #23 2 2 40 5 0.000 0.000 0.012 C2 C1B H1B N1B #21 2 2 5 40 0.000 0.000 0.012 N1B C1B H1B C2 #4 40 2 5 2 0.000 0.000 0.012 C2B N1B C1B SI1B #24 2 40 2 19 0.000 0.000 -0.005 C2B N1B SI1B C1B #20 2 40 19 2 0.000 0.000 -0.005 C1B N1B SI1B C2B #19 2 40 19 2 0.000 0.000 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 N1 #2 C1 #3 H1 19 40 2 5 0 -0.003 0.000 0.000 3.700 0.000 SI1 N1 #2 C1 #3 C2B 19 40 2 2 0 179.999 0.000 0.000 3.700 0.000 SI1 N1 #2 C2 #4 H2 19 40 2 5 0 -0.003 0.000 0.000 3.700 0.000 SI1 N1 #2 C2 #4 C1B 19 40 2 2 0 -179.999 0.000 0.000 3.700 0.000 N1 SI1 #1 C3 #5 H31 40 19 1 5 0 -60.462 0.000 0.000 0.000 0.150 N1 SI1 #1 C3 #5 H32 40 19 1 5 0 60.459 0.000 0.000 0.000 0.150 N1 SI1 #1 C3 #5 H33 40 19 1 5 0 -179.998 0.000 0.000 0.000 0.150 N1 SI1 #1 C4 #6 H41 40 19 1 5 0 -61.290 0.000 0.000 0.000 0.150 N1 SI1 #1 C4 #6 H42 40 19 1 5 0 59.067 0.000 0.000 0.000 0.150 N1 SI1 #1 C4 #6 H43 40 19 1 5 0 178.824 0.000 0.000 0.000 0.150 N1 SI1 #1 C5 #7 H51 40 19 1 5 0 -59.062 0.000 0.000 0.000 0.150 N1 SI1 #1 C5 #7 H52 40 19 1 5 0 61.284 0.000 0.000 0.000 0.150 N1 SI1 #1 C5 #7 H53 40 19 1 5 0 -178.825 0.000 0.000 0.000 0.150 N1 C1 #3 C2B #19 N1B 40 2 2 40 0 0.001 0.000 0.000 12.000 0.000 N1 C1 #3 C2B #19 H2B 40 2 2 5 0 179.998 0.000 0.000 12.000 0.000 N1 C2 #4 C1B #20 N1B 40 2 2 40 0 -0.001 0.000 0.000 12.000 0.000 N1 C2 #4 C1B #20 H1B 40 2 2 5 0 179.997 0.000 0.000 12.000 0.000 C1 N1 #2 SI1 #1 C3 2 40 19 1 0 0.002 0.225 0.000 0.000 0.225 C1 N1 #2 SI1 #1 C4 2 40 19 1 0 -120.312 0.225 0.000 0.000 0.225 C1 N1 #2 SI1 #1 C5 2 40 19 1 0 120.314 0.225 0.000 0.000 0.225 C1 N1 #2 C2 #4 H2 2 40 2 5 0 179.998 0.000 0.000 3.700 0.000 C1 N1 #2 C2 #4 C1B 2 40 2 2 0 0.001 0.000 0.000 3.700 0.000 C1 C2B #19 N1B #21 C1B 2 2 40 2 0 -0.001 0.000 0.000 3.700 0.000 C1 C2B #19 N1B #21 SI1B 2 2 40 19 0 179.999 0.000 0.000 3.700 0.000 C2 N1 #2 SI1 #1 C3 2 40 19 1 0 -179.997 0.000 0.000 0.000 0.225 C2 N1 #2 SI1 #1 C4 2 40 19 1 0 59.689 0.000 0.000 0.000 0.225 C2 N1 #2 SI1 #1 C5 2 40 19 1 0 -59.685 0.000 0.000 0.000 0.225 C2 N1 #2 C1 #3 H1 2 40 2 5 0 179.997 0.000 0.000 3.700 0.000 C2 N1 #2 C1 #3 C2B 2 40 2 2 0 -0.001 0.000 0.000 3.700 0.000 C2 C1B #20 N1B #21 C2B 2 2 40 2 0 0.001 0.000 0.000 3.700 0.000 C2 C1B #20 N1B #21 SI1B 2 2 40 19 0 -179.999 0.000 0.000 3.700 0.000 C3 SI1 #1 C4 #6 H41 1 19 1 5 0 178.086 0.000 0.000 0.000 0.150 C3 SI1 #1 C4 #6 H42 1 19 1 5 0 -61.556 0.000 0.000 0.000 0.150 C3 SI1 #1 C4 #6 H43 1 19 1 5 0 58.201 0.000 0.000 0.000 0.150 C3 SI1 #1 C5 #7 H51 1 19 1 5 0 61.562 0.000 0.000 0.000 0.150 C3 SI1 #1 C5 #7 H52 1 19 1 5 0 -178.093 0.000 0.000 0.000 0.150 C3 SI1 #1 C5 #7 H53 1 19 1 5 0 -58.202 0.000 0.000 0.000 0.150 C4 SI1 #1 C3 #5 H31 1 19 1 5 0 58.120 0.000 0.000 0.000 0.150 C4 SI1 #1 C3 #5 H32 1 19 1 5 0 179.041 0.000 0.000 0.000 0.150 C4 SI1 #1 C3 #5 H33 1 19 1 5 0 -61.416 0.000 0.000 0.000 0.150 C4 SI1 #1 C5 #7 H51 1 19 1 5 0 -176.063 0.002 0.000 0.000 0.150 C4 SI1 #1 C5 #7 H52 1 19 1 5 0 -55.718 0.002 0.000 0.000 0.150 C4 SI1 #1 C5 #7 H53 1 19 1 5 0 64.173 0.002 0.000 0.000 0.150 C5 SI1 #1 C3 #5 H31 1 19 1 5 0 -179.046 0.000 0.000 0.000 0.150 C5 SI1 #1 C3 #5 H32 1 19 1 5 0 -58.125 0.000 0.000 0.000 0.150 C5 SI1 #1 C3 #5 H33 1 19 1 5 0 61.418 0.000 0.000 0.000 0.150 C5 SI1 #1 C4 #6 H41 1 19 1 5 0 55.714 0.002 0.000 0.000 0.150 C5 SI1 #1 C4 #6 H42 1 19 1 5 0 176.071 0.002 0.000 0.000 0.150 C5 SI1 #1 C4 #6 H43 1 19 1 5 0 -64.172 0.002 0.000 0.000 0.150 H1 C1 #3 C2B #19 N1B 5 2 2 40 0 -179.997 0.000 0.000 12.000 0.000 H1 C1 #3 C2B #19 H2B 5 2 2 5 0 0.000 0.000 0.000 12.000 0.000 H2 C2 #4 C1B #20 N1B 5 2 2 40 0 -179.998 0.000 0.000 12.000 0.000 H2 C2 #4 C1B #20 H1B 5 2 2 5 0 0.000 0.000 0.000 12.000 0.000 C2B N1B #21 C1B #20 H1B 2 40 2 5 0 -179.997 0.000 0.000 3.700 0.000 C2B N1B #21 SI1B #24 C3B 2 40 19 1 0 179.997 0.000 0.000 0.000 0.225 C2B N1B #21 SI1B #24 C4B 2 40 19 1 0 -59.688 0.000 0.000 0.000 0.225 C2B N1B #21 SI1B #24 C5B 2 40 19 1 0 59.685 0.000 0.000 0.000 0.225 C1B N1B #21 C2B #19 H2B 2 40 2 5 0 -179.998 0.000 0.000 3.700 0.000 C1B N1B #21 SI1B #24 C3B 2 40 19 1 0 -0.002 0.225 0.000 0.000 0.225 C1B N1B #21 SI1B #24 C4B 2 40 19 1 0 120.312 0.225 0.000 0.000 0.225 C1B N1B #21 SI1B #24 C5B 2 40 19 1 0 -120.314 0.225 0.000 0.000 0.225 N1B SI1B #24 C3B #25 H31B 40 19 1 5 0 60.462 0.000 0.000 0.000 0.150 N1B SI1B #24 C3B #25 H32B 40 19 1 5 0 -60.459 0.000 0.000 0.000 0.150 N1B SI1B #24 C3B #25 H33B 40 19 1 5 0 179.998 0.000 0.000 0.000 0.150 N1B SI1B #24 C4B #26 H41B 40 19 1 5 0 61.290 0.000 0.000 0.000 0.150 N1B SI1B #24 C4B #26 H42B 40 19 1 5 0 -59.067 0.000 0.000 0.000 0.150 N1B SI1B #24 C4B #26 H43B 40 19 1 5 0 -178.824 0.000 0.000 0.000 0.150 N1B SI1B #24 C5B #27 H51B 40 19 1 5 0 59.062 0.000 0.000 0.000 0.150 N1B SI1B #24 C5B #27 H52B 40 19 1 5 0 -61.283 0.000 0.000 0.000 0.150 N1B SI1B #24 C5B #27 H53B 40 19 1 5 0 178.825 0.000 0.000 0.000 0.150 H2B C2B #19 N1B #21 SI1B 5 2 40 19 0 0.003 0.000 0.000 3.700 0.000 H1B C1B #20 N1B #21 SI1B 5 2 40 19 0 0.003 0.000 0.000 3.700 0.000 C3B SI1B #24 C4B #26 H41B 1 19 1 5 0 -178.086 0.000 0.000 0.000 0.150 C3B SI1B #24 C4B #26 H42B 1 19 1 5 0 61.556 0.000 0.000 0.000 0.150 C3B SI1B #24 C4B #26 H43B 1 19 1 5 0 -58.201 0.000 0.000 0.000 0.150 C3B SI1B #24 C5B #27 H51B 1 19 1 5 0 -61.562 0.000 0.000 0.000 0.150 C3B SI1B #24 C5B #27 H52B 1 19 1 5 0 178.093 0.000 0.000 0.000 0.150 C3B SI1B #24 C5B #27 H53B 1 19 1 5 0 58.202 0.000 0.000 0.000 0.150 C4B SI1B #24 C3B #25 H31B 1 19 1 5 0 -58.120 0.000 0.000 0.000 0.150 C4B SI1B #24 C3B #25 H32B 1 19 1 5 0 -179.041 0.000 0.000 0.000 0.150 C4B SI1B #24 C3B #25 H33B 1 19 1 5 0 61.416 0.000 0.000 0.000 0.150 C4B SI1B #24 C5B #27 H51B 1 19 1 5 0 176.063 0.002 0.000 0.000 0.150 C4B SI1B #24 C5B #27 H52B 1 19 1 5 0 55.718 0.002 0.000 0.000 0.150 C4B SI1B #24 C5B #27 H53B 1 19 1 5 0 -64.173 0.002 0.000 0.000 0.150 C5B SI1B #24 C3B #25 H31B 1 19 1 5 0 179.047 0.000 0.000 0.000 0.150 C5B SI1B #24 C3B #25 H32B 1 19 1 5 0 58.125 0.000 0.000 0.000 0.150 C5B SI1B #24 C3B #25 H33B 1 19 1 5 0 -61.418 0.000 0.000 0.000 0.150 C5B SI1B #24 C4B #26 H41B 1 19 1 5 0 -55.713 0.002 0.000 0.000 0.150 C5B SI1B #24 C4B #26 H42B 1 19 1 5 0 -176.071 0.002 0.000 0.000 0.150 C5B SI1B #24 C4B #26 H43B 1 19 1 5 0 64.172 0.002 0.000 0.000 0.150 TOTAL TORSION STRAIN ENERGY = 1.3792 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 36.407 17.794 44.456 -26.662 17.234 1.379 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 C1 #3 3.250 0.417 0.995 -0.578 0.304 4.075 0.067 C3 #5 C2 #4 4.313 -0.060 0.032 -0.092 0.230 4.075 0.067 C4 #6 C1 #3 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067 C4 #6 C2 #4 3.434 0.133 0.538 -0.405 0.288 4.075 0.067 C5 #7 C1 #3 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067 C5 #7 C2 #4 3.434 0.133 0.537 -0.405 0.288 4.075 0.067 H1 #8 SI1 #1 2.918 1.591 2.391 -0.800 7.545 4.290 0.033 H1 #8 C2 #4 3.345 0.005 0.117 -0.112 -0.550 3.793 0.025 H1 #8 C3 #5 2.696 0.443 0.808 -0.364 -1.460 3.599 0.028 H2 #9 SI1 #1 2.868 1.890 2.783 -0.893 7.674 4.290 0.033 H2 #9 C1 #3 3.342 0.006 0.118 -0.112 -0.551 3.793 0.025 H2 #9 C4 #6 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028 H2 #9 C5 #7 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028 H31 #10 N1 #2 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030 H31 #10 C1 #3 3.207 0.045 0.191 -0.146 0.000 3.793 0.025 H31 #10 C4 #6 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028 H31 #10 H1 #8 2.510 0.040 0.169 -0.129 0.000 2.970 0.022 H32 #11 N1 #2 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030 H32 #11 C1 #3 3.207 0.045 0.191 -0.146 0.000 3.793 0.025 H32 #11 C5 #7 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028 H32 #11 H1 #8 2.510 0.040 0.169 -0.129 0.000 2.970 0.022 H33 #12 C4 #6 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H33 #12 C5 #7 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H41 #13 N1 #2 3.152 0.004 0.136 -0.132 0.000 3.563 0.030 H41 #13 C2 #4 3.201 0.047 0.195 -0.148 0.000 3.793 0.025 H41 #13 C5 #7 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028 H41 #13 H2 #9 2.641 0.000 0.093 -0.093 0.000 2.970 0.022 H42 #14 N1 #2 3.127 0.010 0.149 -0.139 0.000 3.563 0.030 H42 #14 C1 #3 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025 H42 #14 C2 #4 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025 H42 #14 C3 #5 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028 H42 #14 H31 #10 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022 H43 #15 N1 #2 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030 H43 #15 C3 #5 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028 H43 #15 C5 #7 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028 H43 #15 H33 #12 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022 H51 #16 N1 #2 3.127 0.010 0.149 -0.139 0.000 3.563 0.030 H51 #16 C1 #3 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025 H51 #16 C2 #4 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025 H51 #16 C3 #5 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028 H51 #16 H32 #11 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022 H52 #17 N1 #2 3.152 0.004 0.136 -0.132 0.000 3.563 0.030 H52 #17 C2 #4 3.201 0.047 0.195 -0.148 0.000 3.793 0.025 H52 #17 C4 #6 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028 H52 #17 H2 #9 2.641 0.000 0.093 -0.093 0.000 2.970 0.022 H52 #17 H41 #13 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022 H53 #18 N1 #2 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030 H53 #18 C3 #5 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028 H53 #18 C4 #6 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028 H53 #18 H33 #12 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022 C2B #19 SI1 #1 4.052 0.007 0.522 -0.515 -1.820 4.568 0.118 C2B #19 C2 #4 2.717 5.166 7.380 -2.214 0.225 4.193 0.068 C2B #19 C3 #5 4.585 -0.047 0.014 -0.061 0.288 4.075 0.067 C2B #19 H2 #9 3.803 -0.025 0.024 -0.048 -0.646 3.793 0.025 C1B #20 SI1 #1 4.037 0.018 0.545 -0.527 -1.827 4.568 0.118 C1B #20 C1 #3 2.721 5.096 7.288 -2.193 0.225 4.193 0.068 C1B #20 C4 #6 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067 C1B #20 C5 #7 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067 C1B #20 H1 #8 3.806 -0.025 0.024 -0.048 -0.646 3.793 0.025 N1B #21 SI1 #1 4.642 -0.102 0.067 -0.169 -23.674 4.477 0.107 N1B #21 N1 #2 2.896 1.240 2.215 -0.975 26.326 3.890 0.072 N1B #21 H1 #8 3.408 -0.027 0.052 -0.080 -6.029 3.563 0.030 N1B #21 H2 #9 3.408 -0.027 0.052 -0.079 -6.028 3.563 0.030 H2B #22 N1 #2 3.408 -0.027 0.052 -0.079 -6.028 3.563 0.030 H2B #22 C2 #4 3.803 -0.025 0.024 -0.048 -0.646 3.793 0.025 H2B #22 H1 #8 2.445 0.075 0.227 -0.153 2.246 2.970 0.022 H2B #22 C1B #20 3.342 0.006 0.118 -0.112 -0.551 3.793 0.025 H1B #23 N1 #2 3.408 -0.027 0.052 -0.080 -6.029 3.563 0.030 H1B #23 C1 #3 3.806 -0.025 0.024 -0.048 -0.646 3.793 0.025 H1B #23 H2 #9 2.445 0.075 0.227 -0.153 2.246 2.970 0.022 H1B #23 C2B #19 3.345 0.005 0.117 -0.112 -0.550 3.793 0.025 SI1B #24 N1 #2 4.642 -0.102 0.067 -0.169 -23.674 4.477 0.107 SI1B #24 C1 #3 4.037 0.018 0.545 -0.527 -1.827 4.568 0.118 SI1B #24 C2 #4 4.052 0.007 0.522 -0.515 -1.820 4.568 0.118 SI1B #24 H2B #22 2.868 1.890 2.783 -0.893 7.674 4.290 0.033 SI1B #24 H1B #23 2.918 1.591 2.391 -0.800 7.545 4.290 0.033 C3B #25 C2 #4 4.585 -0.047 0.014 -0.061 0.288 4.075 0.067 C3B #25 C2B #19 4.313 -0.060 0.032 -0.092 0.230 4.075 0.067 C3B #25 C1B #20 3.250 0.417 0.995 -0.578 0.304 4.075 0.067 C3B #25 H1B #23 2.696 0.443 0.808 -0.364 -1.460 3.599 0.028 C4B #26 C1 #3 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067 C4B #26 C2B #19 3.434 0.133 0.538 -0.405 0.288 4.075 0.067 C4B #26 C1B #20 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067 C4B #26 H2B #22 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028 C5B #27 C1 #3 4.676 -0.043 0.011 -0.054 0.283 4.075 0.067 C5B #27 C2B #19 3.434 0.133 0.537 -0.405 0.288 4.075 0.067 C5B #27 C1B #20 4.026 -0.066 0.078 -0.144 0.246 4.075 0.067 C5B #27 H2B #22 3.169 0.007 0.136 -0.129 -1.246 3.599 0.028 H31B #28 C1B #20 3.207 0.045 0.191 -0.146 0.000 3.793 0.025 H31B #28 N1B #21 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030 H31B #28 H1B #23 2.510 0.040 0.169 -0.129 0.000 2.970 0.022 H31B #28 C4B #26 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028 H32B #29 C1B #20 3.207 0.045 0.191 -0.146 0.000 3.793 0.025 H32B #29 N1B #21 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030 H32B #29 H1B #23 2.510 0.040 0.169 -0.129 0.000 2.970 0.022 H32B #29 C5B #27 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028 H33B #30 C4B #26 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H33B #30 C5B #27 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H41B #31 C2B #19 3.201 0.047 0.195 -0.148 0.000 3.793 0.025 H41B #31 N1B #21 3.152 0.004 0.136 -0.132 0.000 3.563 0.030 H41B #31 H2B #22 2.641 0.000 0.093 -0.093 0.000 2.970 0.022 H41B #31 C5B #27 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028 H42B #32 C2B #19 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025 H42B #32 C1B #20 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025 H42B #32 N1B #21 3.127 0.010 0.149 -0.139 0.000 3.563 0.030 H42B #32 C3B #25 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028 H42B #32 H31B #28 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022 H43B #33 N1B #21 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030 H43B #33 C3B #25 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028 H43B #33 C5B #27 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028 H43B #33 H33B #30 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022 H51B #34 C2B #19 3.700 -0.024 0.034 -0.058 0.000 3.793 0.025 H51B #34 C1B #20 3.971 -0.023 0.014 -0.036 0.000 3.793 0.025 H51B #34 N1B #21 3.127 0.010 0.149 -0.139 0.000 3.563 0.030 H51B #34 C3B #25 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028 H51B #34 H32B #29 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022 H52B #35 C2B #19 3.201 0.047 0.195 -0.148 0.000 3.793 0.025 H52B #35 N1B #21 3.152 0.004 0.136 -0.132 0.000 3.563 0.030 H52B #35 H2B #22 2.641 0.000 0.093 -0.093 0.000 2.970 0.022 H52B #35 C4B #26 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028 H52B #35 H41B #31 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022 H53B #36 N1B #21 3.863 -0.025 0.010 -0.035 0.000 3.563 0.030 H53B #36 C3B #25 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028 H53B #36 C4B #26 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028 H53B #36 H33B #30 3.100 -0.020 0.012 -0.033 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: REL-(1'R,3S,4S)-3-(1'-HYDROXYETHYL)-4-PHENYL-2-AZETIDINONE 981051410 New Structure Name/Conformational Index: DEXCIS RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN C1 #2 C=ON C2 #3 CR4R C3 #4 CR4R N1 #5 NC=O C4 #6 CR C5 #7 CR O2 #8 OR C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB H2 #15 HC H3 #16 HC H1 #17 HNCO H4 #18 HC H15 #19 HC H25 #20 HC H35 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H5 #27 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 C1 #2 3 C2 #3 20 C3 #4 20 N1 #5 10 C4 #6 1 C5 #7 1 O2 #8 6 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 H2 #15 5 H3 #16 5 H1 #17 28 H4 #18 5 H15 #19 5 H25 #20 5 H35 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H5 #27 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N1 #5 0.000 C4 #6 0.000 C5 #7 0.000 O2 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H2 #15 0.000 H3 #16 0.000 H1 #17 0.000 H4 #18 0.000 H15 #19 0.000 H25 #20 0.000 H35 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H5 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 C1 #2 0.577 C2 #3 0.053 C3 #4 0.333 N1 #5 -0.655 C4 #6 0.280 C5 #7 0.000 O2 #8 -0.680 C6 #9 -0.108 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.150 C11 #14 -0.150 H2 #15 0.000 H3 #16 0.000 H1 #17 0.370 H4 #18 0.000 H15 #19 0.000 H25 #20 0.000 H35 #21 0.000 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150 H10 #25 0.150 H11 #26 0.150 H5 #27 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -6.20872 Bond Stretching 4.06602 Angle Bending 7.35055 Out-of-Plane Bending -2.75968 Stretch-Bend -2.50909 Bond Torsion Rotatable Bonds -0.19976 Ring Bonds 5.75262 Total Torsion 5.55286 Nonbonded vdW Repulsion 43.06843 vdW Attraction -25.34612 Net vdW 17.72231 Electrostatic -35.63171 RMS gradient = 3.34E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 7 3 0 1.206 1.222 -0.016 0.240 12.950 C1 #2 C2 #3 3 20 0 1.544 1.530 0.014 0.046 3.298 C1 #2 N1 #5 3 10 0 1.363 1.369 -0.006 0.013 5.829 C2 #3 C3 #4 20 20 0 1.564 1.526 0.038 0.350 3.663 C2 #3 C4 #6 20 1 0 1.519 1.504 0.015 0.072 4.650 C2 #3 H2 #15 20 5 0 1.101 1.093 0.008 0.021 4.852 C3 #4 N1 #5 20 10 0 1.478 1.456 0.022 0.141 4.240 C3 #4 C6 #9 20 37 0 1.592 1.516 0.076 1.342 3.740 C3 #4 H3 #16 20 5 0 1.100 1.093 0.007 0.016 4.852 N1 #5 H1 #17 10 28 0 1.011 1.015 -0.004 0.006 6.663 C4 #6 C5 #7 1 1 0 1.523 1.508 0.015 0.063 4.258 C4 #6 O2 #8 1 6 0 1.428 1.418 0.010 0.036 5.047 C4 #6 H4 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #7 H15 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #7 H25 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #7 H35 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 O2 #8 H5 #27 6 21 0 0.973 0.972 0.001 0.001 7.794 C6 #9 C7 #10 37 37 0 1.411 1.374 0.037 0.506 5.573 C6 #9 C11 #14 37 37 0 1.412 1.374 0.038 0.531 5.573 C7 #10 C8 #11 37 37 0 1.398 1.374 0.024 0.223 5.573 C7 #10 H7 #22 37 5 0 1.089 1.084 0.005 0.011 5.306 C8 #11 C9 #12 37 37 0 1.390 1.374 0.016 0.094 5.573 C8 #11 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #12 C10 #13 37 37 0 1.390 1.374 0.016 0.097 5.573 C9 #12 H9 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #13 C11 #14 37 37 0 1.398 1.374 0.024 0.228 5.573 C10 #13 H10 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #14 H11 #26 37 5 0 1.090 1.084 0.006 0.012 5.306 TOTAL BOND STRAIN ENERGY = 4.0660 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #2 C2 7 3 20 0 139.402 129.492 9.910 1.429 0.713 O1 C1 #2 N1 7 3 10 0 128.846 127.152 1.694 0.056 0.907 C2 C1 #2 N1 20 3 10 4 91.621 92.724 -1.103 0.036 1.338 C1 C2 #3 C3 3 20 20 4 83.434 88.961 -5.527 1.060 1.524 C1 C2 #3 C4 3 20 1 0 116.040 114.940 1.100 0.024 0.906 C1 C2 #3 H2 3 20 5 0 111.053 112.989 -1.936 0.052 0.624 C3 C2 #3 C4 20 20 1 0 120.438 113.313 7.125 0.531 0.502 C3 C2 #3 H2 20 20 5 0 112.171 113.940 -1.769 0.039 0.564 C4 C2 #3 H2 1 20 5 0 110.996 114.057 -3.061 0.087 0.417 C2 C3 #4 N1 20 20 10 4 86.686 87.497 -0.811 0.021 1.468 C2 C3 #4 C6 20 20 37 0 121.828 119.709 2.119 0.081 0.833 C2 C3 #4 H3 20 20 5 0 110.858 113.940 -3.082 0.120 0.564 N1 C3 #4 C6 10 20 37 0 115.220 117.360 -2.140 0.098 0.963 N1 C3 #4 H3 10 20 5 0 109.017 112.010 -2.993 0.133 0.663 C6 C3 #4 H3 37 20 5 0 110.776 115.670 -4.894 0.300 0.552 C1 N1 #5 C3 3 10 20 4 93.331 93.349 -0.018 0.000 1.371 C1 N1 #5 H1 3 10 28 0 115.923 120.277 -4.354 0.246 0.575 C3 N1 #5 H1 20 10 28 0 127.042 123.394 3.648 0.158 0.555 C2 C4 #6 C5 20 1 1 0 110.913 108.659 2.254 0.112 1.021 C2 C4 #6 O2 20 1 6 0 108.348 108.202 0.146 0.001 1.293 C2 C4 #6 H4 20 1 5 0 111.751 111.000 0.751 0.009 0.706 C5 C4 #6 O2 1 1 6 0 107.281 108.133 -0.852 0.016 0.992 C5 C4 #6 H4 1 1 5 0 110.475 110.549 -0.074 0.000 0.636 O2 C4 #6 H4 6 1 5 0 107.896 108.577 -0.681 0.008 0.781 C4 C5 #7 H15 1 1 5 0 112.191 110.549 1.642 0.037 0.636 C4 C5 #7 H25 1 1 5 0 110.897 110.549 0.348 0.002 0.636 C4 C5 #7 H35 1 1 5 0 110.440 110.549 -0.109 0.000 0.636 H15 C5 #7 H25 5 1 5 0 108.060 108.836 -0.776 0.007 0.516 H15 C5 #7 H35 5 1 5 0 108.362 108.836 -0.474 0.003 0.516 H25 C5 #7 H35 5 1 5 0 106.689 108.836 -2.147 0.053 0.516 C4 O2 #8 H5 1 6 21 0 107.743 106.503 1.240 0.026 0.793 C3 C6 #9 C7 20 37 37 0 120.874 129.614 -8.740 1.322 0.744 C3 C6 #9 C11 20 37 37 0 123.212 129.614 -6.402 0.698 0.744 C7 C6 #9 C11 37 37 37 0 115.913 119.977 -4.064 0.249 0.669 C6 C7 #10 C8 37 37 37 0 122.285 119.977 2.308 0.077 0.669 C6 C7 #10 H7 37 37 5 0 119.284 120.571 -1.287 0.021 0.563 C8 C7 #10 H7 37 37 5 0 118.431 120.571 -2.140 0.057 0.563 C7 C8 #11 C9 37 37 37 0 119.984 119.977 0.007 0.000 0.669 C7 C8 #11 H8 37 37 5 0 119.983 120.571 -0.588 0.004 0.563 C9 C8 #11 H8 37 37 5 0 120.033 120.571 -0.538 0.004 0.563 C8 C9 #12 C10 37 37 37 0 119.592 119.977 -0.385 0.002 0.669 C8 C9 #12 H9 37 37 5 0 120.220 120.571 -0.351 0.002 0.563 C10 C9 #12 H9 37 37 5 0 120.189 120.571 -0.382 0.002 0.563 C9 C10 #13 C11 37 37 37 0 120.039 119.977 0.062 0.000 0.669 C9 C10 #13 H10 37 37 5 0 120.043 120.571 -0.528 0.003 0.563 C11 C10 #13 H10 37 37 5 0 119.917 120.571 -0.654 0.005 0.563 C6 C11 #14 C10 37 37 37 0 122.186 119.977 2.209 0.070 0.669 C6 C11 #14 H11 37 37 5 0 119.797 120.571 -0.774 0.007 0.563 C10 C11 #14 H11 37 37 5 0 118.017 120.571 -2.554 0.082 0.563 TOTAL ANGLE STRAIN ENERGY = 7.3506 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #2 C2 7 3 20 0 139.402 9.910 -0.016 -0.340 0.865 C2 C1 #2 O1 20 3 7 0 139.402 9.910 0.014 -0.064 -0.181 O1 C1 #2 N1 7 3 10 0 128.846 1.694 -0.016 -0.052 0.771 N1 C1 #2 O1 10 3 7 0 128.846 1.694 -0.006 -0.008 0.353 C2 C1 #2 N1 20 3 10 4 91.621 -1.103 0.014 -0.012 0.300 N1 C1 #2 C2 10 3 20 4 91.621 -1.103 -0.006 0.005 0.300 C1 C2 #3 C3 3 20 20 4 83.434 -5.527 0.014 -0.120 0.607 C3 C2 #3 C1 20 20 3 4 83.434 -5.527 0.038 -0.229 0.437 C1 C2 #3 C4 3 20 1 0 116.040 1.100 0.014 0.012 0.300 C4 C2 #3 C1 1 20 3 0 116.040 1.100 0.015 0.012 0.300 C1 C2 #3 H2 3 20 5 0 111.053 -1.936 0.014 0.003 -0.049 H2 C2 #3 C1 5 20 3 0 111.053 -1.936 0.008 -0.006 0.171 C3 C2 #3 C4 20 20 1 0 120.438 7.125 0.038 0.003 0.004 C4 C2 #3 C3 1 20 20 0 120.438 7.125 0.015 0.048 0.179 C3 C2 #3 H2 20 20 5 0 112.171 -1.769 0.038 -0.013 0.079 H2 C2 #3 C3 5 20 20 0 112.171 -1.769 0.008 -0.003 0.101 C4 C2 #3 H2 1 20 5 0 110.996 -3.061 0.015 -0.033 0.290 H2 C2 #3 C4 5 20 1 0 110.996 -3.061 0.008 -0.006 0.098 C2 C3 #4 N1 20 20 10 4 86.686 -0.811 0.038 -0.023 0.300 N1 C3 #4 C2 10 20 20 4 86.686 -0.811 0.022 -0.013 0.300 C2 C3 #4 C6 20 20 37 0 121.828 2.119 0.038 0.060 0.300 C6 C3 #4 C2 37 20 20 0 121.828 2.119 0.076 0.122 0.300 C2 C3 #4 H3 20 20 5 0 110.858 -3.082 0.038 -0.023 0.079 H3 C3 #4 C2 5 20 20 0 110.858 -3.082 0.007 -0.005 0.101 N1 C3 #4 C6 10 20 37 0 115.220 -2.140 0.022 -0.035 0.300 C6 C3 #4 N1 37 20 10 0 115.220 -2.140 0.076 -0.123 0.300 N1 C3 #4 H3 10 20 5 0 109.017 -2.993 0.022 -0.050 0.300 H3 C3 #4 N1 5 20 10 0 109.017 -2.993 0.007 -0.005 0.100 C6 C3 #4 H3 37 20 5 0 110.776 -4.894 0.076 -0.281 0.300 H3 C3 #4 C6 5 20 37 0 110.776 -4.894 0.007 -0.008 0.100 C1 N1 #5 C3 3 10 20 4 93.331 -0.018 -0.006 0.000 0.300 C3 N1 #5 C1 20 10 3 4 93.331 -0.018 0.022 0.000 0.300 C1 N1 #5 H1 3 10 28 0 115.923 -4.354 -0.006 0.008 0.137 H1 N1 #5 C1 28 10 3 0 115.923 -4.354 -0.004 0.003 0.066 C3 N1 #5 H1 20 10 28 0 127.042 3.648 0.022 0.061 0.300 H1 N1 #5 C3 28 10 20 0 127.042 3.648 -0.004 -0.003 0.100 C2 C4 #6 C5 20 1 1 0 110.913 2.254 0.015 0.025 0.300 C5 C4 #6 C2 1 1 20 0 110.913 2.254 0.015 0.025 0.300 C2 C4 #6 O2 20 1 6 0 108.348 0.146 0.015 0.002 0.300 O2 C4 #6 C2 6 1 20 0 108.348 0.146 0.010 0.001 0.300 C2 C4 #6 H4 20 1 5 0 111.751 0.751 0.015 0.009 0.327 H4 C4 #6 C2 5 1 20 0 111.751 0.751 0.001 0.000 0.069 C5 C4 #6 O2 1 1 6 0 107.281 -0.852 0.015 -0.005 0.173 O2 C4 #6 C5 6 1 1 0 107.281 -0.852 0.010 -0.009 0.417 C5 C4 #6 H4 1 1 5 0 110.475 -0.074 0.015 -0.001 0.227 H4 C4 #6 C5 5 1 1 0 110.475 -0.074 0.001 0.000 0.070 O2 C4 #6 H4 6 1 5 0 107.896 -0.681 0.010 -0.007 0.436 H4 C4 #6 O2 5 1 6 0 107.896 -0.681 0.001 0.000 0.013 C4 C5 #7 H15 1 1 5 0 112.191 1.642 0.015 0.014 0.227 H15 C5 #7 C4 5 1 1 0 112.191 1.642 -0.001 0.000 0.070 C4 C5 #7 H25 1 1 5 0 110.897 0.348 0.015 0.003 0.227 H25 C5 #7 C4 5 1 1 0 110.897 0.348 0.003 0.000 0.070 C4 C5 #7 H35 1 1 5 0 110.440 -0.109 0.015 -0.001 0.227 H35 C5 #7 C4 5 1 1 0 110.440 -0.109 0.002 0.000 0.070 H15 C5 #7 H25 5 1 5 0 108.060 -0.776 -0.001 0.000 0.115 H25 C5 #7 H15 5 1 5 0 108.060 -0.776 0.003 -0.001 0.115 H15 C5 #7 H35 5 1 5 0 108.362 -0.474 -0.001 0.000 0.115 H35 C5 #7 H15 5 1 5 0 108.362 -0.474 0.002 0.000 0.115 H25 C5 #7 H35 5 1 5 0 106.689 -2.147 0.003 -0.002 0.115 H35 C5 #7 H25 5 1 5 0 106.689 -2.147 0.002 -0.001 0.115 C4 O2 #8 H5 1 6 21 0 107.743 1.240 0.010 0.008 0.256 H5 O2 #8 C4 21 6 1 0 107.743 1.240 0.001 0.000 0.143 C3 C6 #9 C7 20 37 37 0 120.874 -8.740 0.076 -0.501 0.300 C7 C6 #9 C3 37 37 20 0 120.874 -8.740 0.037 -0.243 0.300 C3 C6 #9 C11 20 37 37 0 123.212 -6.402 0.076 -0.367 0.300 C11 C6 #9 C3 37 37 20 0 123.212 -6.402 0.038 -0.182 0.300 C7 C6 #9 C11 37 37 37 0 115.913 -4.064 0.037 0.155 -0.411 C11 C6 #9 C7 37 37 37 0 115.913 -4.064 0.038 0.159 -0.411 C6 C7 #10 C8 37 37 37 0 122.285 2.308 0.037 -0.088 -0.411 C8 C7 #10 C6 37 37 37 0 122.285 2.308 0.024 -0.058 -0.411 C6 C7 #10 H7 37 37 5 0 119.284 -1.287 0.037 -0.030 0.250 H7 C7 #10 C6 5 37 37 0 119.284 -1.287 0.005 -0.005 0.279 C8 C7 #10 H7 37 37 5 0 118.431 -2.140 0.024 -0.032 0.250 H7 C7 #10 C8 5 37 37 0 118.431 -2.140 0.005 -0.008 0.279 C7 C8 #11 C9 37 37 37 0 119.984 0.007 0.024 0.000 -0.411 C9 C8 #11 C7 37 37 37 0 119.984 0.007 0.016 0.000 -0.411 C7 C8 #11 H8 37 37 5 0 119.983 -0.588 0.024 -0.009 0.250 H8 C8 #11 C7 5 37 37 0 119.983 -0.588 0.003 -0.001 0.279 C9 C8 #11 H8 37 37 5 0 120.033 -0.538 0.016 -0.005 0.250 H8 C8 #11 C9 5 37 37 0 120.033 -0.538 0.003 -0.001 0.279 C8 C9 #12 C10 37 37 37 0 119.592 -0.385 0.016 0.006 -0.411 C10 C9 #12 C8 37 37 37 0 119.592 -0.385 0.016 0.006 -0.411 C8 C9 #12 H9 37 37 5 0 120.220 -0.351 0.016 -0.003 0.250 H9 C9 #12 C8 5 37 37 0 120.220 -0.351 0.003 -0.001 0.279 C10 C9 #12 H9 37 37 5 0 120.189 -0.382 0.016 -0.004 0.250 H9 C9 #12 C10 5 37 37 0 120.189 -0.382 0.003 -0.001 0.279 C9 C10 #13 C11 37 37 37 0 120.039 0.062 0.016 -0.001 -0.411 C11 C10 #13 C9 37 37 37 0 120.039 0.062 0.024 -0.002 -0.411 C9 C10 #13 H10 37 37 5 0 120.043 -0.528 0.016 -0.005 0.250 H10 C10 #13 C9 5 37 37 0 120.043 -0.528 0.003 -0.001 0.279 C11 C10 #13 H10 37 37 5 0 119.917 -0.654 0.024 -0.010 0.250 H10 C10 #13 C11 5 37 37 0 119.917 -0.654 0.003 -0.001 0.279 C6 C11 #14 C10 37 37 37 0 122.186 2.209 0.038 -0.086 -0.411 C10 C11 #14 C6 37 37 37 0 122.186 2.209 0.024 -0.056 -0.411 C6 C11 #14 H11 37 37 5 0 119.797 -0.774 0.038 -0.018 0.250 H11 C11 #14 C6 5 37 37 0 119.797 -0.774 0.006 -0.003 0.279 C10 C11 #14 H11 37 37 5 0 118.017 -2.554 0.024 -0.039 0.250 H11 C11 #14 C10 5 37 37 0 118.017 -2.554 0.006 -0.010 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -2.5091 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 N1 #5 7 3 20 10 -4.236 0.051 0.129 O1 C1 N1 C2 #3 7 3 10 20 3.538 0.035 0.129 C2 C1 N1 O1 #1 20 3 10 7 -2.756 0.021 0.129 C1 N1 C3 H1 #17 3 10 20 28 -40.014 -0.702 -0.020 C1 N1 H1 C3 #4 3 10 28 20 45.536 -0.909 -0.020 C3 N1 H1 C1 #2 20 10 28 3 -53.531 -1.256 -0.020 C3 C6 C7 C11 #14 20 37 37 37 0.256 0.000 0.035 C3 C6 C11 C7 #10 20 37 37 37 -0.263 0.000 0.035 C7 C6 C11 C3 #4 37 37 37 20 0.244 0.000 0.035 C6 C7 C8 H7 #22 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C8 #11 37 37 5 37 0.000 0.000 0.015 C8 C7 H7 C6 #9 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H8 #23 37 37 37 5 -0.116 0.000 0.015 C7 C8 H8 C9 #12 37 37 5 37 0.116 0.000 0.015 C9 C8 H8 C7 #10 37 37 5 37 -0.116 0.000 0.015 C8 C9 C10 H9 #24 37 37 37 5 -0.175 0.000 0.015 C8 C9 H9 C10 #13 37 37 5 37 0.176 0.000 0.015 C10 C9 H9 C8 #11 37 37 5 37 -0.176 0.000 0.015 C9 C10 C11 H10 #25 37 37 37 5 -0.087 0.000 0.015 C9 C10 H10 C11 #14 37 37 5 37 0.087 0.000 0.015 C11 C10 H10 C9 #12 37 37 5 37 -0.087 0.000 0.015 C6 C11 C10 H11 #26 37 37 37 5 -0.153 0.000 0.015 C6 C11 H11 C10 #13 37 37 5 37 0.149 0.000 0.015 C10 C11 H11 C6 #9 37 37 5 37 -0.146 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.7597 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 C2 #3 C3 7 3 20 20 0 159.135 0.000 0.000 0.000 0.000 O1 C1 #2 C2 #3 C4 7 3 20 1 0 38.383 0.269 0.000 0.400 0.400 O1 C1 #2 C2 #3 H2 7 3 20 5 0 -89.597 -0.064 0.000 0.000 -0.131 O1 C1 #2 N1 #5 C3 7 3 10 20 0 -158.926 0.776 0.000 6.000 0.000 O1 C1 #2 N1 #5 H1 7 3 10 28 0 -24.561 1.939 1.435 4.975 -0.454 C1 C2 #3 C3 #4 N1 3 20 20 10 4 15.326 0.000 0.000 0.000 0.000 C1 C2 #3 C3 #4 C6 3 20 20 37 0 -102.475 0.161 0.000 0.000 0.200 C1 C2 #3 C3 #4 H3 3 20 20 5 0 124.425 0.082 0.000 0.000 0.083 C1 C2 #3 C4 #6 C5 3 20 1 1 0 167.891 0.034 0.000 0.000 0.350 C1 C2 #3 C4 #6 O2 3 20 1 6 0 -74.607 0.049 0.000 0.000 0.350 C1 C2 #3 C4 #6 H4 3 20 1 5 0 44.136 0.057 0.000 0.000 0.350 C1 N1 #5 C3 #4 C2 3 10 20 20 4 -17.330 0.000 0.000 0.000 0.000 C1 N1 #5 C3 #4 C6 3 10 20 37 0 106.494 0.000 0.000 0.000 0.000 C1 N1 #5 C3 #4 H3 3 10 20 5 0 -128.263 0.000 0.000 0.000 0.000 C2 C1 #2 N1 #5 C3 20 3 10 20 4 17.534 0.545 0.000 6.000 0.000 C2 C1 #2 N1 #5 H1 20 3 10 28 0 151.899 1.331 0.000 6.000 0.000 C2 C3 #4 N1 #5 H1 20 20 10 28 0 -143.667 0.000 0.000 0.000 0.000 C2 C3 #4 C6 #9 C7 20 20 37 37 0 -116.929 0.000 0.000 0.000 0.000 C2 C3 #4 C6 #9 C11 20 20 37 37 0 63.377 0.000 0.000 0.000 0.000 C2 C4 #6 C5 #7 H15 20 1 1 5 0 -62.455 0.001 0.000 0.000 0.300 C2 C4 #6 C5 #7 H25 20 1 1 5 0 58.483 0.000 0.000 0.000 0.300 C2 C4 #6 C5 #7 H35 20 1 1 5 0 176.540 0.002 0.000 0.000 0.300 C2 C4 #6 O2 #8 H5 20 1 6 21 0 168.399 0.018 0.000 0.000 0.200 C3 C2 #3 C1 #2 N1 20 20 3 10 4 -16.627 -0.247 0.000 0.000 -0.300 C3 C2 #3 C4 #6 C5 20 20 1 1 0 69.872 0.023 0.000 0.000 0.350 C3 C2 #3 C4 #6 O2 20 20 1 6 0 -172.626 0.013 0.000 0.000 0.350 C3 C2 #3 C4 #6 H4 20 20 1 5 0 -53.882 0.009 0.000 0.000 0.361 C3 C6 #9 C7 #10 C8 20 37 37 37 0 179.848 0.000 0.000 7.000 0.000 C3 C6 #9 C7 #10 H7 20 37 37 5 0 -0.136 0.000 0.000 7.000 0.000 C3 C6 #9 C11 #14 C10 20 37 37 37 0 -179.845 0.000 0.000 7.000 0.000 C3 C6 #9 C11 #14 H11 20 37 37 5 0 -0.021 0.000 0.000 7.000 0.000 N1 C1 #2 C2 #3 C4 10 3 20 1 0 -137.379 -0.242 0.000 0.000 -0.300 N1 C1 #2 C2 #3 H2 10 3 20 5 0 94.641 -0.186 0.000 0.000 -0.300 N1 C3 #4 C2 #3 C4 10 20 20 1 0 131.743 0.182 0.000 0.000 0.200 N1 C3 #4 C2 #3 H2 10 20 20 5 0 -94.768 0.125 0.000 0.000 0.200 N1 C3 #4 C6 #9 C7 10 20 37 37 0 140.530 0.000 0.000 0.000 0.000 N1 C3 #4 C6 #9 C11 10 20 37 37 0 -39.164 0.000 0.000 0.000 0.000 C4 C2 #3 C3 #4 C6 1 20 20 37 0 13.942 0.175 0.000 0.000 0.200 C4 C2 #3 C3 #4 H3 1 20 20 5 0 -119.157 0.426 0.067 0.081 0.347 C5 C4 #6 C2 #3 H2 1 1 20 5 0 -64.102 0.004 0.000 0.000 0.350 C5 C4 #6 O2 #8 H5 1 1 6 21 0 -71.797 0.266 0.000 0.270 0.237 O2 C4 #6 C2 #3 H2 6 1 20 5 0 53.400 0.010 0.000 0.000 0.350 O2 C4 #6 C5 #7 H15 6 1 1 5 0 179.393 0.000 -0.654 1.072 0.279 O2 C4 #6 C5 #7 H25 6 1 1 5 0 -59.668 0.306 -0.654 1.072 0.279 O2 C4 #6 C5 #7 H35 6 1 1 5 0 58.389 0.280 -0.654 1.072 0.279 C6 C3 #4 C2 #3 H2 37 20 20 5 0 147.430 0.113 0.000 0.000 0.200 C6 C3 #4 N1 #5 H1 37 20 10 28 0 -19.843 0.000 0.000 0.000 0.000 C6 C7 #10 C8 #11 C9 37 37 37 37 0 0.170 0.000 0.000 7.000 0.000 C6 C7 #10 C8 #11 H8 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000 C6 C11 #14 C10 #13 C9 37 37 37 37 0 -0.192 0.000 0.000 7.000 0.000 C6 C11 #14 C10 #13 H10 37 37 37 5 0 179.909 0.000 0.000 7.000 0.000 C7 C6 #9 C3 #4 H3 37 37 20 5 0 16.203 0.000 0.000 0.000 0.000 C7 C6 #9 C11 #14 C10 37 37 37 37 0 0.447 0.000 0.000 7.000 0.000 C7 C6 #9 C11 #14 H11 37 37 37 5 0 -179.729 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 C10 37 37 37 37 0 0.112 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 H9 37 37 37 5 0 179.909 0.000 0.000 7.000 0.000 C8 C7 #10 C6 #9 C11 37 37 37 37 0 -0.436 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 C11 37 37 37 37 0 -0.101 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 H10 37 37 37 5 0 179.798 0.000 0.000 7.000 0.000 C9 C8 #11 C7 #10 H7 37 37 37 5 0 -179.845 0.000 0.000 7.000 0.000 C9 C10 #13 C11 #14 H11 37 37 37 5 0 179.981 0.000 0.000 7.000 0.000 C10 C9 #12 C8 #11 H8 37 37 37 5 0 -179.754 0.000 0.000 7.000 0.000 C11 C6 #9 C3 #4 H3 37 37 20 5 0 -163.491 0.000 0.000 0.000 0.000 C11 C6 #9 C7 #10 H7 37 37 37 5 0 179.579 0.000 0.000 7.000 0.000 C11 C10 #13 C9 #12 H9 37 37 37 5 0 -179.899 0.000 0.000 7.000 0.000 H2 C2 #3 C3 #4 H3 5 20 20 5 0 14.331 0.367 0.000 0.000 0.424 H2 C2 #3 C4 #6 H4 5 20 1 5 0 172.144 0.014 0.000 0.000 0.344 H3 C3 #4 N1 #5 H1 5 20 10 28 0 105.400 0.000 0.000 0.000 0.000 H4 C4 #6 C5 #7 H15 5 1 1 5 0 62.026 -0.872 0.284 -1.386 0.314 H4 C4 #6 C5 #7 H25 5 1 1 5 0 -177.035 -0.002 0.284 -1.386 0.314 H4 C4 #6 C5 #7 H35 5 1 1 5 0 -58.978 -0.802 0.284 -1.386 0.314 H4 C4 #6 O2 #8 H5 5 1 6 21 0 47.243 0.389 0.596 -0.276 0.346 H7 C7 #10 C8 #11 H8 5 37 37 5 0 0.020 0.000 0.000 7.000 0.000 H8 C8 #11 C9 #12 H9 5 37 37 5 0 0.044 0.000 0.000 7.000 0.000 H9 C9 #12 C10 #13 H10 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H10 C10 #13 C11 #14 H11 5 37 37 5 0 0.082 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.5529 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -18.109 17.722 43.068 -25.346 -35.632 -0.200 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 O1 #1 3.242 0.054 0.395 -0.341 -14.358 3.747 0.067 C4 #6 O1 #1 3.252 0.047 0.381 -0.335 -12.037 3.747 0.067 C4 #6 N1 #5 3.394 0.052 0.405 -0.354 -13.263 3.914 0.070 C5 #7 C1 #2 3.914 -0.068 0.079 -0.147 0.000 3.961 0.068 C5 #7 C3 #4 3.266 0.199 0.656 -0.457 0.000 3.938 0.068 C5 #7 N1 #5 4.405 -0.049 0.015 -0.064 0.000 3.914 0.070 O2 #8 O1 #1 3.376 -0.070 0.132 -0.202 37.570 3.526 0.076 O2 #8 C1 #2 3.125 0.236 0.713 -0.477 -30.775 3.799 0.067 O2 #8 C3 #4 3.860 -0.066 0.050 -0.117 -14.423 3.771 0.068 O2 #8 N1 #5 4.250 -0.048 0.013 -0.062 34.395 3.742 0.071 C6 #9 O1 #1 4.143 -0.055 0.029 -0.084 4.875 3.916 0.061 C6 #9 C1 #2 3.168 0.676 1.383 -0.706 -4.822 4.095 0.067 C6 #9 C4 #6 3.190 0.565 1.216 -0.652 -2.325 4.075 0.067 C6 #9 C5 #7 3.525 0.055 0.397 -0.342 0.000 4.075 0.067 C7 #10 C1 #2 4.487 -0.053 0.020 -0.073 -6.334 4.095 0.067 C7 #10 C2 #3 3.815 -0.052 0.153 -0.205 -0.512 4.075 0.067 C7 #10 N1 #5 3.799 -0.053 0.154 -0.208 6.357 4.055 0.068 C7 #10 C4 #6 4.113 -0.066 0.059 -0.125 -3.350 4.075 0.067 C7 #10 C5 #7 3.938 -0.064 0.103 -0.166 0.000 4.075 0.067 C8 #11 C3 #4 3.917 -0.062 0.110 -0.172 -3.136 4.075 0.067 C9 #12 C3 #4 4.438 -0.054 0.022 -0.076 -3.696 4.075 0.067 C9 #12 C6 #9 2.846 3.307 4.957 -1.650 1.393 4.193 0.068 C10 #13 C3 #4 3.937 -0.064 0.103 -0.167 -3.120 4.075 0.067 C10 #13 N1 #5 4.476 -0.052 0.019 -0.071 7.209 4.055 0.068 C10 #13 C4 #6 4.656 -0.044 0.012 -0.055 -2.963 4.075 0.067 C10 #13 C7 #10 2.775 4.247 6.186 -1.939 1.984 4.193 0.068 C11 #14 O1 #1 4.077 -0.057 0.036 -0.093 6.880 3.916 0.061 C11 #14 C1 #2 3.440 0.145 0.560 -0.416 -8.235 4.095 0.067 C11 #14 C2 #3 3.454 0.113 0.503 -0.390 -0.565 4.075 0.067 C11 #14 N1 #5 3.115 0.761 1.510 -0.750 7.731 4.055 0.068 C11 #14 C4 #6 3.567 0.029 0.346 -0.317 -3.856 4.075 0.067 C11 #14 C5 #7 4.170 -0.065 0.049 -0.114 0.000 4.075 0.067 C11 #14 C8 #11 2.776 4.226 6.158 -1.933 1.983 4.193 0.068 H2 #15 O1 #1 3.133 -0.033 0.065 -0.098 0.000 3.280 0.036 H2 #15 N1 #5 2.656 0.502 0.900 -0.398 0.000 3.563 0.030 H2 #15 C5 #7 2.800 0.262 0.548 -0.286 0.000 3.599 0.028 H2 #15 O2 #8 2.611 0.285 0.624 -0.339 0.000 3.325 0.035 H2 #15 C6 #9 3.625 -0.022 0.044 -0.066 0.000 3.793 0.025 H3 #16 C1 #2 2.891 0.179 0.421 -0.242 0.000 3.633 0.027 H3 #16 C4 #6 3.392 -0.023 0.059 -0.083 0.000 3.599 0.028 H3 #16 C5 #7 3.637 -0.028 0.025 -0.052 0.000 3.599 0.028 H3 #16 C7 #10 2.731 0.635 1.046 -0.411 0.000 3.793 0.025 H3 #16 C11 #14 3.518 -0.017 0.063 -0.080 0.000 3.793 0.025 H3 #16 H2 #15 2.385 0.120 0.300 -0.179 0.000 2.970 0.022 H1 #17 C2 #3 3.018 -0.020 0.093 -0.113 1.592 3.276 0.033 H1 #17 C6 #9 2.861 0.066 0.260 -0.193 -3.418 3.403 0.031 H1 #17 C11 #14 3.052 -0.006 0.122 -0.127 -5.942 3.403 0.031 H1 #17 H3 #16 2.857 -0.021 0.016 -0.036 0.000 2.792 0.021 H4 #18 O1 #1 3.241 -0.036 0.042 -0.078 0.000 3.280 0.036 H4 #18 C1 #2 2.776 0.332 0.646 -0.314 0.000 3.633 0.027 H4 #18 C3 #4 2.935 0.117 0.328 -0.211 0.000 3.599 0.028 H4 #18 N1 #5 3.536 -0.030 0.033 -0.062 0.000 3.563 0.030 H4 #18 C6 #9 2.976 0.201 0.438 -0.237 0.000 3.793 0.025 H4 #18 C7 #10 3.989 -0.023 0.013 -0.035 0.000 3.793 0.025 H4 #18 C10 #13 3.884 -0.024 0.018 -0.042 0.000 3.793 0.025 H4 #18 C11 #14 2.919 0.268 0.536 -0.268 0.000 3.793 0.025 H4 #18 H2 #15 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H15 #19 C2 #3 2.801 0.260 0.545 -0.285 0.000 3.599 0.028 H15 #19 C3 #4 3.000 0.074 0.257 -0.183 0.000 3.599 0.028 H15 #19 O2 #8 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035 H15 #19 C6 #9 2.904 0.289 0.566 -0.277 0.000 3.793 0.025 H15 #19 C7 #10 3.006 0.172 0.394 -0.222 0.000 3.793 0.025 H15 #19 C8 #11 3.840 -0.024 0.021 -0.045 0.000 3.793 0.025 H15 #19 C11 #14 3.695 -0.024 0.034 -0.058 0.000 3.793 0.025 H15 #19 H4 #18 2.545 0.026 0.144 -0.118 0.000 2.970 0.022 H25 #20 C2 #3 2.752 0.336 0.656 -0.319 0.000 3.599 0.028 H25 #20 C3 #4 3.618 -0.028 0.026 -0.054 0.000 3.599 0.028 H25 #20 O2 #8 2.639 0.240 0.556 -0.316 0.000 3.325 0.035 H25 #20 H2 #15 2.596 0.010 0.114 -0.104 0.000 2.970 0.022 H25 #20 H4 #18 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H35 #21 C2 #3 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H35 #21 O2 #8 2.621 0.267 0.597 -0.330 0.000 3.325 0.035 H35 #21 H4 #18 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H7 #22 C3 #4 2.792 0.273 0.564 -0.291 4.377 3.599 0.028 H7 #22 C9 #12 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H7 #22 C10 #13 3.864 -0.024 0.019 -0.044 -1.909 3.793 0.025 H7 #22 C11 #14 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025 H7 #22 H3 #16 2.476 0.056 0.197 -0.141 0.000 2.970 0.022 H7 #22 H15 #19 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022 H8 #23 C6 #9 3.438 -0.009 0.084 -0.093 -1.157 3.793 0.025 H8 #23 C10 #13 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025 H8 #23 C11 #14 3.863 -0.024 0.019 -0.044 -1.909 3.793 0.025 H8 #23 H7 #22 2.460 0.065 0.212 -0.147 2.232 2.970 0.022 H9 #24 C6 #9 3.933 -0.023 0.015 -0.039 -1.351 3.793 0.025 H9 #24 C7 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H9 #24 C11 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H9 #24 H8 #23 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H10 #25 C6 #9 3.438 -0.009 0.084 -0.093 -1.157 3.793 0.025 H10 #25 C7 #10 3.862 -0.024 0.020 -0.044 -1.910 3.793 0.025 H10 #25 C8 #11 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025 H10 #25 H9 #24 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H11 #26 O1 #1 3.276 -0.036 0.037 -0.073 -8.536 3.280 0.036 H11 #26 C1 #2 2.916 0.155 0.384 -0.229 9.691 3.633 0.027 H11 #26 C2 #3 3.332 -0.019 0.074 -0.093 0.781 3.599 0.028 H11 #26 C3 #4 2.852 0.196 0.450 -0.254 4.287 3.599 0.028 H11 #26 N1 #5 2.865 0.161 0.406 -0.245 -11.191 3.563 0.030 H11 #26 C4 #6 3.457 -0.026 0.047 -0.073 3.977 3.599 0.028 H11 #26 C7 #10 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H11 #26 C8 #11 3.865 -0.024 0.019 -0.043 -1.908 3.793 0.025 H11 #26 C9 #12 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H11 #26 H1 #17 2.695 -0.020 0.033 -0.053 6.714 2.792 0.021 H11 #26 H4 #18 2.711 -0.011 0.067 -0.078 0.000 2.970 0.022 H11 #26 H10 #25 2.453 0.070 0.219 -0.150 2.239 2.970 0.022 H5 #27 C2 #3 3.226 -0.033 0.040 -0.073 1.612 3.276 0.033 H5 #27 C5 #7 2.621 0.196 0.477 -0.281 0.000 3.276 0.033 H5 #27 H4 #18 2.209 0.151 0.344 -0.193 0.000 2.792 0.021 H5 #27 H35 #21 2.452 0.007 0.106 -0.099 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-FORMYL-1,2,3,4-TETRAHYDRO-2-OXOPYRROLO(1,2-A)PYRIMIDINE-8 981051410 New Structure Name/Conformational Index: DEXGIW RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 6 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C2 #2 C=ON O2 #3 O=CN C3 #4 CR C4 #5 CR N5 #6 NPYL C6 #7 C5A C7 #8 C5B C8 #9 C5B C9 #10 C5A C10 #11 C=ON O10 #12 O=CN N11 #13 NC=O C12 #14 C=ON O13 #15 O=CN H1 #16 HNCO H31 #17 HC H32 #18 HC H41 #19 HC H42 #20 HC H6 #21 HC H7 #22 HC H11 #23 HNCO H12 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C2 #2 3 O2 #3 7 C3 #4 1 C4 #5 1 N5 #6 39 C6 #7 63 C7 #8 64 C8 #9 64 C9 #10 63 C10 #11 3 O10 #12 7 N11 #13 10 C12 #14 3 O13 #15 7 H1 #16 28 H31 #17 5 H32 #18 5 H41 #19 5 H42 #20 5 H6 #21 5 H7 #22 5 H11 #23 28 H12 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000 C4 #5 0.000 N5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O10 #12 0.000 N11 #13 0.000 C12 #14 0.000 O13 #15 0.000 H1 #16 0.000 H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000 H6 #21 0.000 H7 #22 0.000 H11 #23 0.000 H12 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.494 C2 #2 0.569 O2 #3 -0.570 C3 #4 0.061 C4 #5 0.256 N5 #6 0.048 C6 #7 -0.302 C7 #8 -0.150 C8 #9 -0.086 C9 #10 -0.088 C10 #11 0.716 O10 #12 -0.570 N11 #13 -0.490 C12 #14 0.570 O13 #15 -0.570 H1 #16 0.370 H31 #17 0.000 H32 #18 0.000 H41 #19 0.000 H42 #20 0.000 H6 #21 0.150 H7 #22 0.150 H11 #23 0.370 H12 #24 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -60.11996 Bond Stretching 0.91768 Angle Bending 5.35492 Out-of-Plane Bending 0.14567 Stretch-Bend -0.00339 Bond Torsion Rotatable Bonds 1.13831 Ring Bonds 0.09814 Total Torsion 1.23645 Nonbonded vdW Repulsion 35.78705 vdW Attraction -20.95268 Net vdW 14.83436 Electrostatic -82.60565 RMS gradient = 3.82E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 10 3 0 1.373 1.369 0.004 0.006 5.829 N1 #1 C9 #10 10 63 0 1.376 1.369 0.007 0.022 6.137 N1 #1 H1 #16 10 28 0 1.018 1.015 0.003 0.005 6.663 C2 #2 O2 #3 3 7 0 1.229 1.222 0.007 0.049 12.950 C2 #2 C3 #4 3 1 0 1.517 1.492 0.025 0.176 4.190 C3 #4 C4 #5 1 1 0 1.517 1.508 0.009 0.022 4.258 C3 #4 H31 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #4 H32 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #5 N5 #6 1 39 0 1.448 1.445 0.003 0.004 6.114 C4 #5 H41 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #5 H42 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 N5 #6 C6 #7 39 63 0 1.361 1.364 -0.003 0.004 6.301 N5 #6 C9 #10 39 63 0 1.366 1.364 0.002 0.002 6.301 C6 #7 C7 #8 63 64 0 1.381 1.377 0.004 0.008 7.118 C6 #7 H6 #21 63 5 0 1.083 1.080 0.003 0.003 5.531 C7 #8 C8 #9 64 64 0 1.435 1.418 0.017 0.084 4.313 C7 #8 H7 #22 64 5 0 1.082 1.080 0.002 0.002 5.506 C8 #9 C9 #10 64 63 0 1.386 1.377 0.009 0.038 7.118 C8 #9 C10 #11 64 3 1 1.463 1.431 0.032 0.373 5.288 C10 #11 O10 #12 3 7 0 1.229 1.222 0.007 0.042 12.950 C10 #11 N11 #13 3 10 0 1.374 1.369 0.005 0.009 5.829 N11 #13 C12 #14 10 3 0 1.364 1.369 -0.005 0.012 5.829 N11 #13 H11 #23 10 28 0 1.006 1.015 -0.009 0.037 6.663 C12 #14 O13 #15 3 7 0 1.225 1.222 0.003 0.009 12.950 C12 #14 H12 #24 3 5 0 1.102 1.101 0.001 0.001 4.650 TOTAL BOND STRAIN ENERGY = 0.9177 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C9 3 10 63 0 122.182 115.381 6.801 1.054 1.091 C2 N1 #1 H1 3 10 28 0 118.292 120.277 -1.985 0.050 0.575 C9 N1 #1 H1 63 10 28 0 119.526 118.099 1.427 0.028 0.640 N1 C2 #2 O2 10 3 7 0 121.414 127.152 -5.738 0.681 0.907 N1 C2 #2 C3 10 3 1 0 116.854 112.735 4.119 0.356 0.984 O2 C2 #2 C3 7 3 1 0 121.546 124.410 -2.864 0.172 0.938 C2 C3 #4 C4 3 1 1 0 112.028 107.517 4.511 0.336 0.777 C2 C3 #4 H31 3 1 5 0 109.134 108.385 0.749 0.008 0.650 C2 C3 #4 H32 3 1 5 0 107.232 108.385 -1.153 0.019 0.650 C4 C3 #4 H31 1 1 5 0 109.732 110.549 -0.817 0.009 0.636 C4 C3 #4 H32 1 1 5 0 110.511 110.549 -0.038 0.000 0.636 H31 C3 #4 H32 5 1 5 0 108.094 108.836 -0.742 0.006 0.516 C3 C4 #5 N5 1 1 39 0 110.608 109.170 1.438 0.042 0.927 C3 C4 #5 H41 1 1 5 0 111.012 110.549 0.463 0.003 0.636 C3 C4 #5 H42 1 1 5 0 111.084 110.549 0.535 0.004 0.636 N5 C4 #5 H41 39 1 5 0 108.572 106.299 2.273 0.090 0.811 N5 C4 #5 H42 39 1 5 0 106.460 106.299 0.161 0.000 0.811 H41 C4 #5 H42 5 1 5 0 108.962 108.836 0.126 0.000 0.516 C4 N5 #6 C6 1 39 63 0 127.702 123.380 4.322 0.339 0.854 C4 N5 #6 C9 1 39 63 0 121.834 123.380 -1.546 0.045 0.854 C6 N5 #6 C9 63 39 63 0 110.303 109.599 0.704 0.012 1.152 N5 C6 #7 C7 39 63 64 0 107.184 107.255 -0.071 0.000 0.813 N5 C6 #7 H6 39 63 5 0 121.778 121.127 0.651 0.006 0.617 C7 C6 #7 H6 64 63 5 0 131.027 131.721 -0.694 0.006 0.577 C6 C7 #8 C8 63 64 64 0 108.382 108.239 0.143 0.000 0.866 C6 C7 #8 H7 63 64 5 0 123.863 126.170 -2.307 0.059 0.501 C8 C7 #8 H7 64 64 5 0 127.748 127.405 0.343 0.001 0.546 C7 C8 #9 C9 64 64 63 0 105.381 108.239 -2.858 0.158 0.866 C7 C8 #9 C10 64 64 3 1 130.328 128.286 2.042 0.070 0.774 C9 C8 #9 C10 63 64 3 1 124.290 124.890 -0.600 0.007 0.828 N1 C9 #10 N5 10 63 39 0 120.516 120.356 0.160 0.001 1.084 N1 C9 #10 C8 10 63 64 0 130.744 128.750 1.994 0.074 0.867 N5 C9 #10 C8 39 63 64 0 108.718 107.255 1.463 0.038 0.813 C8 C10 #11 O10 64 3 7 1 121.944 124.133 -2.189 0.114 1.071 C8 C10 #11 N11 64 3 10 1 114.965 113.233 1.732 0.071 1.098 O10 C10 #11 N11 7 3 10 0 123.090 127.152 -4.062 0.337 0.907 C10 N11 #13 C12 3 10 3 0 123.519 120.274 3.245 0.160 0.709 C10 N11 #13 H11 3 10 28 0 121.097 120.277 0.820 0.008 0.575 C12 N11 #13 H11 3 10 28 0 115.213 120.277 -5.064 0.335 0.575 N11 C12 #14 O13 10 3 7 0 122.341 127.152 -4.811 0.476 0.907 N11 C12 #14 H12 10 3 5 0 114.792 111.761 3.031 0.172 0.874 O13 C12 #14 H12 7 3 5 0 122.866 123.439 -0.573 0.005 0.670 TOTAL ANGLE STRAIN ENERGY = 5.3549 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C9 3 10 63 0 122.182 6.801 0.004 0.019 0.300 C9 N1 #1 C2 63 10 3 0 122.182 6.801 0.007 0.036 0.300 C2 N1 #1 H1 3 10 28 0 118.292 -1.985 0.004 -0.003 0.137 H1 N1 #1 C2 28 10 3 0 118.292 -1.985 0.003 -0.001 0.066 C9 N1 #1 H1 63 10 28 0 119.526 1.427 0.007 0.008 0.300 H1 N1 #1 C9 28 10 63 0 119.526 1.427 0.003 0.001 0.100 N1 C2 #2 O2 10 3 7 0 121.414 -5.738 0.004 -0.019 0.353 O2 C2 #2 N1 7 3 10 0 121.414 -5.738 0.007 -0.081 0.771 N1 C2 #2 C3 10 3 1 0 116.854 4.119 0.004 0.028 0.732 C3 C2 #2 N1 1 3 10 0 116.854 4.119 0.025 0.057 0.223 O2 C2 #2 C3 7 3 1 0 121.546 -2.864 0.007 -0.045 0.856 C3 C2 #2 O2 1 3 7 0 121.546 -2.864 0.025 -0.027 0.154 C2 C3 #4 C4 3 1 1 0 112.028 4.511 0.025 0.026 0.092 C4 C3 #4 C2 1 1 3 0 112.028 4.511 0.009 0.020 0.211 C2 C3 #4 H31 3 1 5 0 109.134 0.749 0.025 0.007 0.157 H31 C3 #4 C2 5 1 3 0 109.134 0.749 0.002 0.000 0.115 C2 C3 #4 H32 3 1 5 0 107.232 -1.153 0.025 -0.011 0.157 H32 C3 #4 C2 5 1 3 0 107.232 -1.153 0.004 -0.001 0.115 C4 C3 #4 H31 1 1 5 0 109.732 -0.817 0.009 -0.004 0.227 H31 C3 #4 C4 5 1 1 0 109.732 -0.817 0.002 0.000 0.070 C4 C3 #4 H32 1 1 5 0 110.511 -0.038 0.009 0.000 0.227 H32 C3 #4 C4 5 1 1 0 110.511 -0.038 0.004 0.000 0.070 H31 C3 #4 H32 5 1 5 0 108.094 -0.742 0.002 0.000 0.115 H32 C3 #4 H31 5 1 5 0 108.094 -0.742 0.004 -0.001 0.115 C3 C4 #5 N5 1 1 39 0 110.608 1.438 0.009 0.004 0.144 N5 C4 #5 C3 39 1 1 0 110.608 1.438 0.003 0.007 0.595 C3 C4 #5 H41 1 1 5 0 111.012 0.463 0.009 0.002 0.227 H41 C4 #5 C3 5 1 1 0 111.012 0.463 0.002 0.000 0.070 C3 C4 #5 H42 1 1 5 0 111.084 0.535 0.009 0.003 0.227 H42 C4 #5 C3 5 1 1 0 111.084 0.535 0.003 0.000 0.070 N5 C4 #5 H41 39 1 5 0 108.572 2.273 0.003 0.011 0.607 H41 C4 #5 N5 5 1 39 0 108.572 2.273 0.002 0.001 0.092 N5 C4 #5 H42 39 1 5 0 106.460 0.161 0.003 0.001 0.607 H42 C4 #5 N5 5 1 39 0 106.460 0.161 0.003 0.000 0.092 H41 C4 #5 H42 5 1 5 0 108.962 0.126 0.002 0.000 0.115 H42 C4 #5 H41 5 1 5 0 108.962 0.126 0.003 0.000 0.115 C4 N5 #6 C6 1 39 63 0 127.702 4.322 0.003 0.011 0.313 C6 N5 #6 C4 63 39 1 0 127.702 4.322 -0.003 -0.016 0.500 C4 N5 #6 C9 1 39 63 0 121.834 -1.546 0.003 -0.004 0.313 C9 N5 #6 C4 63 39 1 0 121.834 -1.546 0.002 -0.004 0.500 C6 N5 #6 C9 63 39 63 0 110.303 0.704 -0.003 -0.002 0.469 C9 N5 #6 C6 63 39 63 0 110.303 0.704 0.002 0.002 0.469 N5 C6 #7 C7 39 63 64 0 107.184 -0.071 -0.003 0.000 0.422 C7 C6 #7 N5 64 63 39 0 107.184 -0.071 0.004 0.000 0.409 N5 C6 #7 H6 39 63 5 0 121.778 0.651 -0.003 -0.003 0.654 H6 C6 #7 N5 5 63 39 0 121.778 0.651 0.003 0.000 0.009 C7 C6 #7 H6 64 63 5 0 131.027 -0.694 0.004 -0.002 0.370 H6 C6 #7 C7 5 63 64 0 131.027 -0.694 0.003 0.000 0.055 C6 C7 #8 C8 63 64 64 0 108.382 0.143 0.004 0.000 0.206 C8 C7 #8 C6 64 64 63 0 108.382 0.143 0.017 0.000 0.030 C6 C7 #8 H7 63 64 5 0 123.863 -2.307 0.004 -0.008 0.345 H7 C7 #8 C6 5 64 63 0 123.863 -2.307 0.002 -0.001 0.086 C8 C7 #8 H7 64 64 5 0 127.748 0.343 0.017 0.005 0.369 H7 C7 #8 C8 5 64 64 0 127.748 0.343 0.002 0.000 0.085 C7 C8 #9 C9 64 64 63 0 105.381 -2.858 0.017 -0.004 0.030 C9 C8 #9 C7 63 64 64 0 105.381 -2.858 0.009 -0.013 0.206 C7 C8 #9 C10 64 64 3 1 130.328 2.042 0.017 0.026 0.300 C10 C8 #9 C7 3 64 64 1 130.328 2.042 0.032 0.050 0.300 C9 C8 #9 C10 63 64 3 1 124.290 -0.600 0.009 -0.004 0.300 C10 C8 #9 C9 3 64 63 1 124.290 -0.600 0.032 -0.015 0.300 N1 C9 #10 N5 10 63 39 0 120.516 0.160 0.007 0.001 0.300 N5 C9 #10 N1 39 63 10 0 120.516 0.160 0.002 0.000 0.300 N1 C9 #10 C8 10 63 64 0 130.744 1.994 0.007 0.011 0.300 C8 C9 #10 N1 64 63 10 0 130.744 1.994 0.009 0.013 0.300 N5 C9 #10 C8 39 63 64 0 108.718 1.463 0.002 0.003 0.422 C8 C9 #10 N5 64 63 39 0 108.718 1.463 0.009 0.013 0.409 C8 C10 #11 O10 64 3 7 2 121.944 -2.189 0.032 -0.053 0.300 O10 C10 #11 C8 7 3 64 2 121.944 -2.189 0.007 -0.011 0.300 C8 C10 #11 N11 64 3 10 2 114.965 1.732 0.032 0.042 0.300 N11 C10 #11 C8 10 3 64 2 114.965 1.732 0.005 0.006 0.300 O10 C10 #11 N11 7 3 10 0 123.090 -4.062 0.007 -0.053 0.771 N11 C10 #11 O10 10 3 7 0 123.090 -4.062 0.005 -0.017 0.353 C10 N11 #13 C12 3 10 3 0 123.519 3.245 0.005 -0.008 -0.219 C12 N11 #13 C10 3 10 3 0 123.519 3.245 -0.005 0.009 -0.219 C10 N11 #13 H11 3 10 28 0 121.097 0.820 0.005 0.001 0.137 H11 N11 #13 C10 28 10 3 0 121.097 0.820 -0.009 -0.001 0.066 C12 N11 #13 H11 3 10 28 0 115.213 -5.064 -0.005 0.009 0.137 H11 N11 #13 C12 28 10 3 0 115.213 -5.064 -0.009 0.007 0.066 N11 C12 #14 O13 10 3 7 0 122.341 -4.811 -0.005 0.023 0.353 O13 C12 #14 N11 7 3 10 0 122.341 -4.811 0.003 -0.029 0.771 N11 C12 #14 H12 10 3 5 0 114.792 3.031 -0.005 -0.025 0.619 H12 C12 #14 N11 5 3 10 0 114.792 3.031 0.001 0.002 0.169 O13 C12 #14 H12 7 3 5 0 122.866 -0.573 0.003 -0.004 0.805 H12 C12 #14 O13 5 3 7 0 122.866 -0.573 0.001 0.000 0.032 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0034 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C9 H1 #16 3 10 63 28 0.000 0.000 -0.020 C2 N1 H1 C9 #10 3 10 28 63 0.000 0.000 -0.020 C9 N1 H1 C2 #2 63 10 28 3 0.000 0.000 -0.020 N1 C2 O2 C3 #4 10 3 7 1 -4.346 0.053 0.129 N1 C2 C3 O2 #3 10 3 1 7 4.157 0.049 0.129 O2 C2 C3 N1 #1 7 3 1 10 -4.353 0.054 0.129 C4 N5 C6 C9 #10 1 39 63 63 4.315 0.005 0.012 C4 N5 C9 C6 #7 1 39 63 63 -4.018 0.004 0.012 C6 N5 C9 C4 #5 63 39 63 1 3.639 0.003 0.012 N5 C6 C7 H6 #21 39 63 64 5 -0.938 0.000 0.019 N5 C6 H6 C7 #8 39 63 5 64 1.054 0.000 0.019 C7 C6 H6 N5 #6 64 63 5 39 -1.188 0.001 0.019 C6 C7 C8 H7 #22 63 64 64 5 -0.747 0.000 0.006 C6 C7 H7 C8 #9 63 64 5 64 0.854 0.000 0.006 C8 C7 H7 C6 #7 64 64 5 63 -0.896 0.000 0.006 C7 C8 C9 C10 #11 64 64 63 3 0.221 0.000 0.040 C7 C8 C10 C9 #10 64 64 3 63 -0.279 0.000 0.040 C9 C8 C10 C7 #8 63 64 3 64 0.257 0.000 0.040 N1 C9 N5 C8 #9 10 63 39 64 1.475 0.002 0.050 N1 C9 C8 N5 #6 10 63 64 39 -1.678 0.003 0.050 N5 C9 C8 N1 #1 39 63 64 10 1.342 0.002 0.050 C8 C10 O10 N11 #13 64 3 7 10 -0.322 0.000 0.116 C8 C10 N11 O10 #12 64 3 10 7 0.302 0.000 0.116 O10 C10 N11 C8 #9 7 3 10 64 -0.326 0.000 0.116 C10 N11 C12 H11 #23 3 10 3 28 4.271 -0.012 -0.030 C10 N11 H11 C12 #14 3 10 28 3 -4.158 -0.011 -0.030 C12 N11 H11 C10 #11 3 10 28 3 3.935 -0.010 -0.030 N11 C12 O13 H12 #24 10 3 7 5 -0.314 0.000 0.102 N11 C12 H12 O13 #15 10 3 5 7 0.292 0.000 0.102 O13 C12 H12 N11 #13 7 3 5 10 -0.316 0.000 0.102 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1457 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #4 C4 10 3 1 1 0 36.027 0.025 -0.927 1.112 1.388 N1 C2 #2 C3 #4 H31 10 3 1 5 0 157.754 0.110 -0.412 0.693 0.087 N1 C2 #2 C3 #4 H32 10 3 1 5 0 -85.387 0.499 -0.412 0.693 0.087 N1 C9 #10 N5 #6 C4 10 63 39 1 0 -4.546 0.025 0.000 4.000 0.000 N1 C9 #10 N5 #6 C6 10 63 39 63 0 179.739 0.000 0.000 4.000 0.000 N1 C9 #10 C8 #9 C7 10 63 64 64 0 179.979 0.000 0.000 7.000 0.000 N1 C9 #10 C8 #9 C10 10 63 64 3 0 -0.288 0.000 0.000 7.000 0.000 C2 N1 #1 C9 #10 N5 3 10 63 39 0 -8.256 0.124 0.000 6.000 0.000 C2 N1 #1 C9 #10 C8 3 10 63 64 0 173.691 0.072 0.000 6.000 0.000 C2 C3 #4 C4 #5 N5 3 1 1 39 0 -45.406 0.042 0.000 0.000 0.300 C2 C3 #4 C4 #5 H41 3 1 1 5 0 -166.000 0.000 -0.256 0.058 0.000 C2 C3 #4 C4 #5 H42 3 1 1 5 0 72.590 -0.113 -0.256 0.058 0.000 O2 C2 #2 N1 #1 C9 7 3 10 63 0 175.969 0.030 0.000 6.000 0.000 O2 C2 #2 N1 #1 H1 7 3 10 28 0 -4.022 1.009 1.435 4.975 -0.454 O2 C2 #2 C3 #4 C4 7 3 1 1 0 -148.853 0.269 0.825 0.139 0.325 O2 C2 #2 C3 #4 H31 7 3 1 5 0 -27.126 0.507 0.659 -1.407 0.308 O2 C2 #2 C3 #4 H32 7 3 1 5 0 89.733 -0.924 0.659 -1.407 0.308 C3 C2 #2 N1 #1 C9 1 3 10 63 0 -8.904 0.144 0.000 6.000 0.000 C3 C2 #2 N1 #1 H1 1 3 10 28 0 171.105 0.208 -0.294 5.805 1.342 C3 C4 #5 N5 #6 C6 1 1 39 63 0 -153.380 -0.039 0.000 -0.080 -0.056 C3 C4 #5 N5 #6 C9 1 1 39 63 0 31.702 -0.048 0.000 -0.080 -0.056 C4 N5 #6 C6 #7 C7 1 39 63 64 0 -174.315 0.039 0.000 4.000 0.000 C4 N5 #6 C6 #7 H6 1 39 63 5 0 4.582 0.026 0.000 4.000 0.000 C4 N5 #6 C9 #10 C8 1 39 63 64 0 173.896 0.045 0.000 4.000 0.000 N5 C4 #5 C3 #4 H31 39 1 1 5 0 -166.790 0.032 0.000 0.000 0.278 N5 C4 #5 C3 #4 H32 39 1 1 5 0 74.102 0.036 0.000 0.000 0.278 N5 C6 #7 C7 #8 C8 39 63 64 64 0 0.040 0.000 0.000 7.000 0.000 N5 C6 #7 C7 #8 H7 39 63 64 5 0 179.140 0.002 0.000 7.000 0.000 N5 C9 #10 N1 #1 H1 39 63 10 28 0 171.734 0.124 0.000 6.000 0.000 N5 C9 #10 C8 #9 C7 39 63 64 64 0 1.751 0.007 0.000 7.000 0.000 N5 C9 #10 C8 #9 C10 39 63 64 3 0 -178.516 0.005 0.000 7.000 0.000 C6 N5 #6 C4 #5 H41 63 39 1 5 0 -31.342 -0.053 0.000 0.000 -0.113 C6 N5 #6 C4 #5 H42 63 39 1 5 0 85.833 -0.044 0.000 0.000 -0.113 C6 N5 #6 C9 #10 C8 63 39 63 64 0 -1.819 0.004 0.000 4.000 0.000 C6 C7 #8 C8 #9 C9 63 64 64 63 0 -1.102 0.003 0.000 7.000 0.000 C6 C7 #8 C8 #9 C10 63 64 64 3 0 179.187 0.001 0.000 7.000 0.000 C7 C6 #7 N5 #6 C9 64 63 39 63 0 1.083 0.001 0.000 4.000 0.000 C7 C8 #9 C10 #11 O10 64 64 3 7 1 -177.342 0.005 0.000 2.500 0.000 C7 C8 #9 C10 #11 N11 64 64 3 10 1 2.302 0.004 0.000 2.500 0.000 C8 C7 #8 C6 #7 H6 64 64 63 5 0 -178.717 0.004 0.000 7.000 0.000 C8 C9 #10 N1 #1 H1 64 63 10 28 0 -6.318 0.073 0.000 6.000 0.000 C8 C10 #11 N11 #13 C12 64 3 10 3 2 177.251 0.014 0.000 6.000 0.000 C8 C10 #11 N11 #13 H11 64 3 10 28 2 2.240 0.009 0.000 6.000 0.000 C9 N5 #6 C4 #5 H41 63 39 1 5 0 153.739 -0.046 0.000 0.000 -0.113 C9 N5 #6 C4 #5 H42 63 39 1 5 0 -89.086 -0.054 0.000 0.000 -0.113 C9 N5 #6 C6 #7 H6 63 39 63 5 0 179.980 0.000 0.000 4.000 0.000 C9 C8 #9 C7 #8 H7 63 64 64 5 0 179.843 0.000 0.000 7.000 0.000 C9 C8 #9 C10 #11 O10 63 64 3 7 1 2.995 0.007 0.000 2.500 0.000 C9 C8 #9 C10 #11 N11 63 64 3 10 1 -177.360 0.005 0.000 2.500 0.000 C10 C8 #9 C7 #8 H7 3 64 64 5 0 0.132 0.000 0.000 7.000 0.000 C10 N11 #13 C12 #14 O13 3 10 3 7 0 -175.957 -0.004 0.776 -0.585 -0.145 C10 N11 #13 C12 #14 H12 3 10 3 5 0 3.697 -0.521 -0.751 5.348 0.209 O10 C10 #11 N11 #13 C12 7 3 10 3 0 -3.109 0.630 0.776 -0.585 -0.145 O10 C10 #11 N11 #13 H11 7 3 10 28 0 -178.121 0.005 1.435 4.975 -0.454 O13 C12 #14 N11 #13 H11 7 3 10 28 0 -0.679 0.982 1.435 4.975 -0.454 H31 C3 #4 C4 #5 H41 5 1 1 5 0 72.616 -1.045 0.284 -1.386 0.314 H31 C3 #4 C4 #5 H42 5 1 1 5 0 -48.793 -0.523 0.284 -1.386 0.314 H32 C3 #4 C4 #5 H41 5 1 1 5 0 -46.492 -0.452 0.284 -1.386 0.314 H32 C3 #4 C4 #5 H42 5 1 1 5 0 -167.901 -0.027 0.284 -1.386 0.314 H6 C6 #7 C7 #8 H7 5 63 64 5 0 0.383 0.000 0.000 7.000 0.000 H11 N11 #13 C12 #14 H12 28 10 3 5 0 178.976 0.002 -0.388 5.972 0.459 TOTAL TORSION STRAIN ENERGY = 1.2365 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -66.633 14.834 35.787 -20.953 -82.606 1.138 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 N1 #1 2.831 1.711 2.847 -1.136 -10.917 3.914 0.070 C4 #5 O2 #3 3.611 -0.063 0.106 -0.169 -9.911 3.747 0.067 N5 #6 C2 #2 2.806 2.312 3.657 -1.345 2.362 3.984 0.070 N5 #6 O2 #3 4.029 -0.060 0.029 -0.089 -2.209 3.776 0.068 C6 #7 N1 #1 3.535 0.038 0.369 -0.332 10.350 4.055 0.068 C6 #7 C2 #2 4.149 -0.066 0.057 -0.123 -13.572 4.095 0.067 C6 #7 C3 #4 3.719 -0.033 0.209 -0.242 -1.216 4.075 0.067 C7 #8 N1 #1 3.603 0.001 0.294 -0.293 5.052 4.055 0.068 C7 #8 C2 #2 4.594 -0.048 0.015 -0.063 -6.103 4.095 0.067 C7 #8 C3 #4 4.572 -0.048 0.015 -0.063 -0.657 4.075 0.067 C7 #8 C4 #5 3.621 0.001 0.289 -0.287 -2.601 4.075 0.067 C8 #9 C2 #2 3.734 -0.032 0.212 -0.244 -3.220 4.095 0.067 C8 #9 C3 #4 4.157 -0.065 0.052 -0.117 -0.414 4.075 0.067 C8 #9 C4 #5 3.616 0.004 0.293 -0.290 -1.493 4.075 0.067 C9 #10 O2 #3 3.527 -0.016 0.225 -0.241 3.477 3.916 0.061 C9 #10 C3 #4 2.804 2.823 4.308 -1.485 -0.466 4.075 0.067 C10 #11 N1 #1 3.113 0.507 1.148 -0.641 -27.853 3.938 0.070 C10 #11 C2 #2 4.477 -0.048 0.015 -0.063 29.885 3.984 0.068 C10 #11 N5 #6 3.644 -0.036 0.214 -0.250 2.298 3.984 0.070 C10 #11 C6 #7 3.718 -0.027 0.224 -0.251 -14.274 4.095 0.067 O10 #12 N1 #1 2.916 0.573 1.249 -0.675 31.529 3.717 0.070 O10 #12 C2 #2 4.240 -0.047 0.014 -0.061 -25.103 3.776 0.066 O10 #12 N5 #6 4.218 -0.050 0.016 -0.066 -2.111 3.776 0.068 O10 #12 C7 #8 3.717 -0.053 0.118 -0.171 5.653 3.916 0.061 O10 #12 C9 #10 2.897 1.133 1.989 -0.857 4.221 3.916 0.061 N11 #13 N1 #1 4.464 -0.047 0.012 -0.058 17.809 3.890 0.072 N11 #13 C6 #7 4.305 -0.060 0.031 -0.092 11.269 4.055 0.068 N11 #13 C7 #8 2.976 1.393 2.398 -1.005 6.050 4.055 0.068 N11 #13 C9 #10 3.699 -0.033 0.214 -0.247 2.851 4.055 0.068 C12 #14 C7 #8 4.335 -0.060 0.032 -0.092 -6.475 4.095 0.067 C12 #14 C8 #9 3.687 -0.018 0.247 -0.265 -3.267 4.095 0.067 C12 #14 O10 #12 2.800 1.182 2.091 -0.909 -28.389 3.776 0.066 O13 #15 C10 #11 3.530 -0.050 0.153 -0.204 -28.390 3.776 0.066 O13 #15 O10 #12 4.023 -0.048 0.012 -0.060 26.487 3.493 0.076 H1 #16 O2 #3 2.502 -0.019 0.014 -0.033 -20.585 2.443 0.019 H1 #16 C3 #4 3.389 -0.032 0.021 -0.053 1.634 3.276 0.033 H1 #16 N5 #6 3.293 -0.034 0.035 -0.069 1.312 3.299 0.034 H1 #16 C8 #9 2.789 0.119 0.347 -0.228 -2.791 3.403 0.031 H1 #16 C10 #11 2.881 0.017 0.175 -0.158 30.020 3.299 0.033 H1 #16 O10 #12 2.300 -0.016 0.041 -0.056 -29.805 2.443 0.019 H31 #17 N1 #1 3.338 -0.023 0.068 -0.091 0.000 3.563 0.030 H31 #17 O2 #3 2.566 0.310 0.666 -0.356 0.000 3.280 0.036 H31 #17 N5 #6 3.371 -0.020 0.073 -0.093 0.000 3.633 0.028 H31 #17 C9 #10 3.814 -0.025 0.023 -0.047 0.000 3.793 0.025 H32 #18 N1 #1 2.907 0.123 0.346 -0.223 0.000 3.563 0.030 H32 #18 O2 #3 2.891 0.008 0.173 -0.165 0.000 3.280 0.036 H32 #18 N5 #6 2.818 0.277 0.572 -0.295 0.000 3.633 0.028 H32 #18 C6 #7 3.942 -0.023 0.015 -0.038 0.000 3.793 0.025 H32 #18 C9 #10 3.158 0.066 0.228 -0.162 0.000 3.793 0.025 H41 #19 N1 #1 3.823 -0.026 0.012 -0.037 0.000 3.563 0.030 H41 #19 C2 #2 3.457 -0.024 0.052 -0.076 0.000 3.633 0.027 H41 #19 C6 #7 2.691 0.750 1.202 -0.452 0.000 3.793 0.025 H41 #19 C7 #8 3.985 -0.023 0.013 -0.036 0.000 3.793 0.025 H41 #19 C9 #10 3.305 0.014 0.135 -0.121 0.000 3.793 0.025 H41 #19 H31 #17 2.583 0.014 0.121 -0.107 0.000 2.970 0.022 H41 #19 H32 #18 2.432 0.083 0.241 -0.158 0.000 2.970 0.022 H42 #20 N1 #1 3.207 -0.008 0.111 -0.118 0.000 3.563 0.030 H42 #20 C2 #2 2.883 0.187 0.434 -0.246 0.000 3.633 0.027 H42 #20 C6 #7 2.969 0.209 0.449 -0.241 0.000 3.793 0.025 H42 #20 C7 #8 4.020 -0.022 0.012 -0.034 0.000 3.793 0.025 H42 #20 C8 #9 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025 H42 #20 C9 #10 2.926 0.260 0.524 -0.264 0.000 3.793 0.025 H42 #20 H31 #17 2.433 0.082 0.240 -0.158 0.000 2.970 0.022 H42 #20 H32 #18 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #21 C4 #5 2.827 0.225 0.494 -0.269 3.319 3.599 0.028 H6 #21 C8 #9 3.349 0.004 0.115 -0.111 -0.945 3.793 0.025 H6 #21 C9 #10 3.261 0.026 0.158 -0.131 -0.988 3.793 0.025 H6 #21 H41 #19 2.595 0.010 0.114 -0.104 0.000 2.970 0.022 H7 #22 N5 #6 3.245 -0.003 0.116 -0.119 0.540 3.633 0.028 H7 #22 C9 #10 3.298 0.016 0.138 -0.122 -0.977 3.793 0.025 H7 #22 C10 #11 3.055 0.058 0.227 -0.169 8.613 3.633 0.027 H7 #22 N11 #13 2.895 0.134 0.363 -0.229 -8.288 3.563 0.030 H7 #22 H6 #21 2.696 -0.009 0.072 -0.081 2.041 2.970 0.022 H11 #23 C7 #8 2.606 0.368 0.721 -0.353 -6.939 3.403 0.031 H11 #23 C8 #9 2.554 0.484 0.885 -0.402 -3.043 3.403 0.031 H11 #23 O13 #15 2.451 -0.019 0.018 -0.037 -21.003 2.443 0.019 H11 #23 H7 #22 2.191 0.172 0.375 -0.203 8.222 2.792 0.021 H12 #24 C8 #9 4.033 -0.022 0.011 -0.033 -0.420 3.793 0.025 H12 #24 C10 #11 2.589 0.795 1.285 -0.490 4.054 3.633 0.027 H12 #24 O10 #12 2.454 0.581 1.054 -0.473 -4.535 3.280 0.036 H12 #24 H11 #23 2.956 -0.019 0.010 -0.029 1.840 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2,2,5,6,6-HEXAFLUORO-TRICYCLO(3.3.0.0-6,8-)OCTANE (AT -10 981051410 New Structure Name/Conformational Index: DEZDUH RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL F1 #1 F F2 #2 F F3 #3 F F4 #4 F F5 #5 F F6 #6 F C1 #7 CR4R C2 #8 CR4R C3 #9 CR C4 #10 CR C5 #11 CR4R C6 #12 CR4R C7 #13 CR C8 #14 CR H4 #15 HC H4_ #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H7_ #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE F1 #1 11 F2 #2 11 F3 #3 11 F4 #4 11 F5 #5 11 F6 #6 11 C1 #7 20 C2 #8 20 C3 #9 1 C4 #10 1 C5 #11 20 C6 #12 20 C7 #13 1 C8 #14 1 H4 #15 5 H4_ #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H7_ #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE F1 #1 0.000 F2 #2 0.000 F3 #3 0.000 F4 #4 0.000 F5 #5 0.000 F6 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H4 #15 0.000 H4_ #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H7_ #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE F1 #1 -0.298 F2 #2 -0.298 F3 #3 -0.340 F4 #4 -0.340 F5 #5 -0.340 F6 #6 -0.340 C1 #7 0.298 C2 #8 0.298 C3 #9 0.680 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.680 H4 #15 0.000 H4_ #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H7_ #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 50.63786 Bond Stretching 2.18304 Angle Bending 29.82331 Out-of-Plane Bending 0.00000 Stretch-Bend -3.06309 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 12.39415 Total Torsion 12.39415 Nonbonded vdW Repulsion 14.16664 vdW Attraction -12.84701 Net vdW 1.31963 Electrostatic 7.98083 RMS gradient = 2.50E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- F1 #1 C1 #7 11 20 0 1.344 1.348 -0.004 0.007 6.339 F2 #2 C2 #8 11 20 0 1.344 1.348 -0.004 0.008 6.339 F3 #3 C3 #9 11 1 0 1.349 1.360 -0.011 0.053 6.011 F4 #4 C3 #9 11 1 0 1.345 1.360 -0.015 0.094 6.011 F5 #5 C8 #14 11 1 0 1.345 1.360 -0.015 0.095 6.011 F6 #6 C8 #14 11 1 0 1.349 1.360 -0.011 0.053 6.011 C1 #7 C2 #8 20 20 0 1.549 1.526 0.023 0.136 3.663 C1 #7 C5 #11 20 20 0 1.567 1.526 0.041 0.408 3.663 C1 #7 C8 #14 20 1 0 1.512 1.504 0.008 0.021 4.650 C2 #8 C3 #9 20 1 0 1.512 1.504 0.008 0.021 4.650 C2 #8 C6 #12 20 20 0 1.567 1.526 0.041 0.408 3.663 C3 #9 C4 #10 1 1 0 1.515 1.508 0.007 0.016 4.258 C4 #10 C5 #11 1 20 0 1.523 1.504 0.019 0.122 4.650 C4 #10 H4 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #10 H4_ #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #11 C6 #12 20 20 0 1.576 1.526 0.050 0.598 3.663 C5 #11 H5 #17 20 5 0 1.091 1.093 -0.002 0.002 4.852 C6 #12 C7 #13 20 1 0 1.523 1.504 0.019 0.121 4.650 C6 #12 H6 #18 20 5 0 1.091 1.093 -0.002 0.001 4.852 C7 #13 C8 #14 1 1 0 1.515 1.508 0.007 0.016 4.258 C7 #13 H7 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #13 H7_ #20 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.1830 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- F1 C1 #7 C2 11 20 20 0 120.881 116.673 4.208 0.396 1.051 F1 C1 #7 C5 11 20 20 0 118.999 116.673 2.326 0.123 1.051 F1 C1 #7 C8 11 20 1 0 116.009 110.993 5.016 0.624 1.173 C2 C1 #7 C5 20 20 20 4 80.583 90.294 -9.711 2.536 1.149 C2 C1 #7 C8 20 20 1 0 107.302 113.313 -6.011 0.414 0.502 C5 C1 #7 C8 20 20 1 0 107.547 113.313 -5.766 0.381 0.502 F2 C2 #8 C1 11 20 20 0 120.879 116.673 4.206 0.396 1.051 F2 C2 #8 C3 11 20 1 0 116.010 110.993 5.017 0.625 1.173 F2 C2 #8 C6 11 20 20 0 119.002 116.673 2.329 0.123 1.051 C1 C2 #8 C3 20 20 1 0 107.300 113.313 -6.013 0.415 0.502 C1 C2 #8 C6 20 20 20 4 80.580 90.294 -9.714 2.538 1.149 C3 C2 #8 C6 1 20 20 0 107.548 113.313 -5.765 0.381 0.502 F3 C3 #9 F4 11 1 11 0 109.122 106.081 3.041 0.325 1.638 F3 C3 #9 C2 11 1 20 0 111.141 107.637 3.504 0.326 1.243 F3 C3 #9 C4 11 1 1 0 111.511 108.313 3.198 0.269 1.225 F4 C3 #9 C2 11 1 20 0 112.120 107.637 4.483 0.530 1.243 F4 C3 #9 C4 11 1 1 0 112.382 108.313 4.069 0.432 1.225 C2 C3 #9 C4 20 1 1 0 100.386 108.659 -8.273 1.620 1.021 C3 C4 #10 C5 1 1 20 0 98.573 108.659 -10.086 2.437 1.021 C3 C4 #10 H4 1 1 5 0 112.434 110.549 1.885 0.049 0.636 C3 C4 #10 H4_ 1 1 5 0 112.438 110.549 1.889 0.049 0.636 C5 C4 #10 H4 20 1 5 0 111.523 111.000 0.523 0.004 0.706 C5 C4 #10 H4_ 20 1 5 0 111.536 111.000 0.536 0.004 0.706 H4 C4 #10 H4_ 5 1 5 0 109.949 108.836 1.113 0.014 0.516 C1 C5 #11 C4 20 20 1 0 107.051 113.313 -6.262 0.450 0.502 C1 C5 #11 C6 20 20 20 4 79.757 90.294 -10.537 3.002 1.149 C1 C5 #11 H5 20 20 5 0 118.458 113.940 4.518 0.244 0.564 C4 C5 #11 C6 1 20 20 0 108.284 113.313 -5.029 0.288 0.502 C4 C5 #11 H5 1 20 5 0 118.530 114.057 4.473 0.177 0.417 C6 C5 #11 H5 20 20 5 0 118.166 113.940 4.226 0.214 0.564 C2 C6 #12 C5 20 20 20 4 79.759 90.294 -10.535 3.001 1.149 C2 C6 #12 C7 20 20 1 0 107.054 113.313 -6.259 0.450 0.502 C2 C6 #12 H6 20 20 5 0 118.457 113.940 4.517 0.244 0.564 C5 C6 #12 C7 20 20 1 0 108.284 113.313 -5.029 0.288 0.502 C5 C6 #12 H6 20 20 5 0 118.169 113.940 4.229 0.215 0.564 C7 C6 #12 H6 1 20 5 0 118.526 114.057 4.469 0.177 0.417 C6 C7 #13 C8 20 1 1 0 98.577 108.659 -10.082 2.435 1.021 C6 C7 #13 H7 20 1 5 0 111.530 111.000 0.530 0.004 0.706 C6 C7 #13 H7_ 20 1 5 0 111.540 111.000 0.540 0.005 0.706 C8 C7 #13 H7 1 1 5 0 112.432 110.549 1.883 0.049 0.636 C8 C7 #13 H7_ 1 1 5 0 112.429 110.549 1.880 0.049 0.636 H7 C7 #13 H7_ 5 1 5 0 109.946 108.836 1.110 0.014 0.516 F5 C8 #14 F6 11 1 11 0 109.122 106.081 3.041 0.325 1.638 F5 C8 #14 C1 11 1 20 0 112.116 107.637 4.479 0.530 1.243 F5 C8 #14 C7 11 1 1 0 112.390 108.313 4.077 0.434 1.225 F6 C8 #14 C1 11 1 20 0 111.140 107.637 3.503 0.326 1.243 F6 C8 #14 C7 11 1 1 0 111.514 108.313 3.201 0.269 1.225 C1 C8 #14 C7 20 1 1 0 100.381 108.659 -8.278 1.623 1.021 TOTAL ANGLE STRAIN ENERGY = 29.8233 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- F1 C1 #7 C2 11 20 20 0 120.881 4.208 -0.004 -0.013 0.300 C2 C1 #7 F1 20 20 11 0 120.881 4.208 0.023 0.074 0.300 F1 C1 #7 C5 11 20 20 0 118.999 2.326 -0.004 -0.007 0.300 C5 C1 #7 F1 20 20 11 0 118.999 2.326 0.041 0.072 0.300 F1 C1 #7 C8 11 20 1 0 116.009 5.016 -0.004 -0.015 0.300 C8 C1 #7 F1 1 20 11 0 116.009 5.016 0.008 0.030 0.300 C2 C1 #7 C5 20 20 20 4 80.583 -9.711 0.023 -0.161 0.283 C5 C1 #7 C2 20 20 20 4 80.583 -9.711 0.041 -0.283 0.283 C2 C1 #7 C8 20 20 1 0 107.302 -6.011 0.023 -0.001 0.004 C8 C1 #7 C2 1 20 20 0 107.302 -6.011 0.008 -0.022 0.179 C5 C1 #7 C8 20 20 1 0 107.547 -5.766 0.041 -0.002 0.004 C8 C1 #7 C5 1 20 20 0 107.547 -5.766 0.008 -0.021 0.179 F2 C2 #8 C1 11 20 20 0 120.879 4.206 -0.004 -0.013 0.300 C1 C2 #8 F2 20 20 11 0 120.879 4.206 0.023 0.074 0.300 F2 C2 #8 C3 11 20 1 0 116.010 5.017 -0.004 -0.015 0.300 C3 C2 #8 F2 1 20 11 0 116.010 5.017 0.008 0.030 0.300 F2 C2 #8 C6 11 20 20 0 119.002 2.329 -0.004 -0.007 0.300 C6 C2 #8 F2 20 20 11 0 119.002 2.329 0.041 0.072 0.300 C1 C2 #8 C3 20 20 1 0 107.300 -6.013 0.023 -0.001 0.004 C3 C2 #8 C1 1 20 20 0 107.300 -6.013 0.008 -0.022 0.179 C1 C2 #8 C6 20 20 20 4 80.580 -9.714 0.023 -0.161 0.283 C6 C2 #8 C1 20 20 20 4 80.580 -9.714 0.041 -0.283 0.283 C3 C2 #8 C6 1 20 20 0 107.548 -5.765 0.008 -0.021 0.179 C6 C2 #8 C3 20 20 1 0 107.548 -5.765 0.041 -0.002 0.004 F3 C3 #9 F4 11 1 11 0 109.122 3.041 -0.011 -0.049 0.586 F4 C3 #9 F3 11 1 11 0 109.122 3.041 -0.015 -0.065 0.586 F3 C3 #9 C2 11 1 20 0 111.141 3.504 -0.011 -0.029 0.300 C2 C3 #9 F3 20 1 11 0 111.141 3.504 0.008 0.021 0.300 F3 C3 #9 C4 11 1 1 0 111.511 3.198 -0.011 -0.056 0.633 C4 C3 #9 F3 1 1 11 0 111.511 3.198 0.007 0.012 0.209 F4 C3 #9 C2 11 1 20 0 112.120 4.483 -0.015 -0.049 0.300 C2 C3 #9 F4 20 1 11 0 112.120 4.483 0.008 0.027 0.300 F4 C3 #9 C4 11 1 1 0 112.382 4.069 -0.015 -0.094 0.633 C4 C3 #9 F4 1 1 11 0 112.382 4.069 0.007 0.016 0.209 C2 C3 #9 C4 20 1 1 0 100.386 -8.273 0.008 -0.050 0.300 C4 C3 #9 C2 1 1 20 0 100.386 -8.273 0.007 -0.046 0.300 C3 C4 #10 C5 1 1 20 0 98.573 -10.086 0.007 -0.056 0.300 C5 C4 #10 C3 20 1 1 0 98.573 -10.086 0.019 -0.148 0.300 C3 C4 #10 H4 1 1 5 0 112.434 1.885 0.007 0.008 0.227 H4 C4 #10 C3 5 1 1 0 112.434 1.885 0.001 0.000 0.070 C3 C4 #10 H4_ 1 1 5 0 112.438 1.889 0.007 0.008 0.227 H4_ C4 #10 C3 5 1 1 0 112.438 1.889 0.001 0.000 0.070 C5 C4 #10 H4 20 1 5 0 111.523 0.523 0.019 0.008 0.327 H4 C4 #10 C5 5 1 20 0 111.523 0.523 0.001 0.000 0.069 C5 C4 #10 H4_ 20 1 5 0 111.536 0.536 0.019 0.009 0.327 H4_ C4 #10 C5 5 1 20 0 111.536 0.536 0.001 0.000 0.069 H4 C4 #10 H4_ 5 1 5 0 109.949 1.113 0.001 0.000 0.115 H4_ C4 #10 H4 5 1 5 0 109.949 1.113 0.001 0.000 0.115 C1 C5 #11 C4 20 20 1 0 107.051 -6.262 0.041 -0.003 0.004 C4 C5 #11 C1 1 20 20 0 107.051 -6.262 0.019 -0.055 0.179 C1 C5 #11 C6 20 20 20 4 79.757 -10.537 0.041 -0.307 0.283 C6 C5 #11 C1 20 20 20 4 79.757 -10.537 0.050 -0.375 0.283 C1 C5 #11 H5 20 20 5 0 118.458 4.518 0.041 0.037 0.079 H5 C5 #11 C1 5 20 20 0 118.458 4.518 -0.002 -0.002 0.101 C4 C5 #11 C6 1 20 20 0 108.284 -5.029 0.019 -0.044 0.179 C6 C5 #11 C4 20 20 1 0 108.284 -5.029 0.050 -0.003 0.004 C4 C5 #11 H5 1 20 5 0 118.530 4.473 0.019 0.063 0.290 H5 C5 #11 C4 5 20 1 0 118.530 4.473 -0.002 -0.002 0.098 C6 C5 #11 H5 20 20 5 0 118.166 4.226 0.050 0.042 0.079 H5 C5 #11 C6 5 20 20 0 118.166 4.226 -0.002 -0.002 0.101 C2 C6 #12 C5 20 20 20 4 79.759 -10.535 0.041 -0.307 0.283 C5 C6 #12 C2 20 20 20 4 79.759 -10.535 0.050 -0.375 0.283 C2 C6 #12 C7 20 20 1 0 107.054 -6.259 0.041 -0.003 0.004 C7 C6 #12 C2 1 20 20 0 107.054 -6.259 0.019 -0.055 0.179 C2 C6 #12 H6 20 20 5 0 118.457 4.517 0.041 0.037 0.079 H6 C6 #12 C2 5 20 20 0 118.457 4.517 -0.002 -0.002 0.101 C5 C6 #12 C7 20 20 1 0 108.284 -5.029 0.050 -0.003 0.004 C7 C6 #12 C5 1 20 20 0 108.284 -5.029 0.019 -0.044 0.179 C5 C6 #12 H6 20 20 5 0 118.169 4.229 0.050 0.042 0.079 H6 C6 #12 C5 5 20 20 0 118.169 4.229 -0.002 -0.002 0.101 C7 C6 #12 H6 1 20 5 0 118.526 4.469 0.019 0.063 0.290 H6 C6 #12 C7 5 20 1 0 118.526 4.469 -0.002 -0.002 0.098 C6 C7 #13 C8 20 1 1 0 98.577 -10.082 0.019 -0.147 0.300 C8 C7 #13 C6 1 1 20 0 98.577 -10.082 0.007 -0.056 0.300 C6 C7 #13 H7 20 1 5 0 111.530 0.530 0.019 0.008 0.327 H7 C7 #13 C6 5 1 20 0 111.530 0.530 0.001 0.000 0.069 C6 C7 #13 H7_ 20 1 5 0 111.540 0.540 0.019 0.009 0.327 H7_ C7 #13 C6 5 1 20 0 111.540 0.540 0.001 0.000 0.069 C8 C7 #13 H7 1 1 5 0 112.432 1.883 0.007 0.008 0.227 H7 C7 #13 C8 5 1 1 0 112.432 1.883 0.001 0.000 0.070 C8 C7 #13 H7_ 1 1 5 0 112.429 1.880 0.007 0.008 0.227 H7_ C7 #13 C8 5 1 1 0 112.429 1.880 0.001 0.000 0.070 H7 C7 #13 H7_ 5 1 5 0 109.946 1.110 0.001 0.000 0.115 H7_ C7 #13 H7 5 1 5 0 109.946 1.110 0.001 0.000 0.115 F5 C8 #14 F6 11 1 11 0 109.122 3.041 -0.015 -0.065 0.586 F6 C8 #14 F5 11 1 11 0 109.122 3.041 -0.011 -0.049 0.586 F5 C8 #14 C1 11 1 20 0 112.116 4.479 -0.015 -0.049 0.300 C1 C8 #14 F5 20 1 11 0 112.116 4.479 0.008 0.027 0.300 F5 C8 #14 C7 11 1 1 0 112.390 4.077 -0.015 -0.095 0.633 C7 C8 #14 F5 1 1 11 0 112.390 4.077 0.007 0.016 0.209 F6 C8 #14 C1 11 1 20 0 111.140 3.503 -0.011 -0.029 0.300 C1 C8 #14 F6 20 1 11 0 111.140 3.503 0.008 0.021 0.300 F6 C8 #14 C7 11 1 1 0 111.514 3.201 -0.011 -0.056 0.633 C7 C8 #14 F6 1 1 11 0 111.514 3.201 0.007 0.012 0.209 C1 C8 #14 C7 20 1 1 0 100.381 -8.278 0.008 -0.050 0.300 C7 C8 #14 C1 1 1 20 0 100.381 -8.278 0.007 -0.046 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -3.0631 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ F1 C1 #7 C2 #8 F2 11 20 20 11 0 -78.320 0.043 0.000 0.000 0.200 F1 C1 #7 C2 #8 C3 11 20 20 1 0 57.853 0.001 0.000 0.000 0.200 F1 C1 #7 C2 #8 C6 11 20 20 20 0 163.423 0.035 0.000 0.000 0.200 F1 C1 #7 C5 #11 C4 11 20 20 1 0 -59.029 0.000 0.000 0.000 0.200 F1 C1 #7 C5 #11 C6 11 20 20 20 0 -165.172 0.029 0.000 0.000 0.200 F1 C1 #7 C5 #11 H5 11 20 20 5 0 78.234 0.042 0.000 0.000 0.200 F1 C1 #7 C8 #14 F5 11 20 1 11 0 61.097 0.000 0.000 0.000 0.350 F1 C1 #7 C8 #14 F6 11 20 1 11 0 -61.331 0.000 0.000 0.000 0.350 F1 C1 #7 C8 #14 C7 11 20 1 1 0 -179.402 0.000 0.000 0.000 0.350 F2 C2 #8 C1 #7 C5 11 20 20 20 0 163.425 0.035 0.000 0.000 0.200 F2 C2 #8 C1 #7 C8 11 20 20 1 0 57.854 0.001 0.000 0.000 0.200 F2 C2 #8 C3 #9 F3 11 20 1 11 0 -61.335 0.000 0.000 0.000 0.350 F2 C2 #8 C3 #9 F4 11 20 1 11 0 61.096 0.000 0.000 0.000 0.350 F2 C2 #8 C3 #9 C4 11 20 1 1 0 -179.407 0.000 0.000 0.000 0.350 F2 C2 #8 C6 #12 C5 11 20 20 20 0 -165.168 0.029 0.000 0.000 0.200 F2 C2 #8 C6 #12 C7 11 20 20 1 0 -59.025 0.000 0.000 0.000 0.200 F2 C2 #8 C6 #12 H6 11 20 20 5 0 78.234 0.042 0.000 0.000 0.200 F3 C3 #9 C2 #8 C1 11 1 20 20 0 160.064 0.087 0.000 0.000 0.350 F3 C3 #9 C2 #8 C6 11 1 20 20 0 74.727 0.050 0.000 0.000 0.350 F3 C3 #9 C4 #10 C5 11 1 1 20 0 -116.991 0.298 0.000 0.000 0.300 F3 C3 #9 C4 #10 H4 11 1 1 5 0 0.631 0.291 0.000 0.516 0.291 F3 C3 #9 C4 #10 H4_ 11 1 1 5 0 125.371 0.628 0.000 0.516 0.291 F4 C3 #9 C2 #8 C1 11 1 20 20 0 -77.505 0.068 0.000 0.000 0.350 F4 C3 #9 C2 #8 C6 11 1 20 20 0 -162.842 0.066 0.000 0.000 0.350 F4 C3 #9 C4 #10 C5 11 1 1 20 0 120.114 0.300 0.000 0.000 0.300 F4 C3 #9 C4 #10 H4 11 1 1 5 0 -122.264 0.659 0.000 0.516 0.291 F4 C3 #9 C4 #10 H4_ 11 1 1 5 0 2.476 0.291 0.000 0.516 0.291 F5 C8 #14 C1 #7 C2 11 1 20 20 0 -77.507 0.069 0.000 0.000 0.350 F5 C8 #14 C1 #7 C5 11 1 20 20 0 -162.847 0.066 0.000 0.000 0.350 F5 C8 #14 C7 #13 C6 11 1 1 20 0 120.109 0.300 0.000 0.000 0.300 F5 C8 #14 C7 #13 H7 11 1 1 5 0 -122.259 0.659 0.000 0.516 0.291 F5 C8 #14 C7 #13 H7_ 11 1 1 5 0 2.467 0.291 0.000 0.516 0.291 F6 C8 #14 C1 #7 C2 11 1 20 20 0 160.065 0.087 0.000 0.000 0.350 F6 C8 #14 C1 #7 C5 11 1 20 20 0 74.725 0.049 0.000 0.000 0.350 F6 C8 #14 C7 #13 C6 11 1 1 20 0 -116.988 0.298 0.000 0.000 0.300 F6 C8 #14 C7 #13 H7 11 1 1 5 0 0.643 0.291 0.000 0.516 0.291 F6 C8 #14 C7 #13 H7_ 11 1 1 5 0 125.369 0.628 0.000 0.516 0.291 C1 C2 #8 C3 #9 C4 20 20 1 1 5 41.993 0.072 0.000 0.000 0.350 C1 C2 #8 C6 #12 C5 20 20 20 20 4 -44.978 0.000 0.000 0.000 0.000 C1 C2 #8 C6 #12 C7 20 20 20 1 5 61.165 0.000 0.000 0.000 0.236 C1 C2 #8 C6 #12 H6 20 20 20 5 0 -161.576 0.065 -0.057 0.000 0.307 C1 C5 #11 C4 #10 C3 20 20 1 1 5 -42.895 0.066 0.000 0.000 0.350 C1 C5 #11 C4 #10 H4 20 20 1 5 0 -161.209 0.081 0.000 0.000 0.361 C1 C5 #11 C4 #10 H4_ 20 20 1 5 0 75.430 0.056 0.000 0.000 0.361 C1 C5 #11 C6 #12 C2 20 20 20 20 4 44.476 0.000 0.000 0.000 0.000 C1 C5 #11 C6 #12 C7 20 20 20 1 5 -60.248 0.000 0.000 0.000 0.236 C1 C5 #11 C6 #12 H6 20 20 20 5 0 161.382 0.066 -0.057 0.000 0.307 C1 C8 #14 C7 #13 C6 20 1 1 20 5 0.807 1.699 0.200 -0.800 1.500 C1 C8 #14 C7 #13 H7 20 1 1 5 0 118.438 0.299 0.000 0.000 0.300 C1 C8 #14 C7 #13 H7_ 20 1 1 5 0 -116.836 0.298 0.000 0.000 0.300 C2 C1 #7 C5 #11 C4 20 20 20 1 5 61.165 0.000 0.000 0.000 0.236 C2 C1 #7 C5 #11 C6 20 20 20 20 4 -44.979 0.000 0.000 0.000 0.000 C2 C1 #7 C5 #11 H5 20 20 20 5 0 -161.572 0.065 -0.057 0.000 0.307 C2 C1 #7 C8 #14 C7 20 20 1 1 5 41.995 0.072 0.000 0.000 0.350 C2 C3 #9 C4 #10 C5 20 1 1 20 5 0.807 1.699 0.200 -0.800 1.500 C2 C3 #9 C4 #10 H4 20 1 1 5 0 118.429 0.299 0.000 0.000 0.300 C2 C3 #9 C4 #10 H4_ 20 1 1 5 0 -116.831 0.298 0.000 0.000 0.300 C2 C6 #12 C5 #11 C4 20 20 20 1 5 -60.245 0.000 0.000 0.000 0.236 C2 C6 #12 C5 #11 H5 20 20 20 5 0 161.382 0.066 -0.057 0.000 0.307 C2 C6 #12 C7 #13 C8 20 20 1 1 5 -42.895 0.066 0.000 0.000 0.350 C2 C6 #12 C7 #13 H7 20 20 1 5 0 -161.212 0.081 0.000 0.000 0.361 C2 C6 #12 C7 #13 H7_ 20 20 1 5 0 75.423 0.056 0.000 0.000 0.361 C3 C2 #8 C1 #7 C5 1 20 20 20 5 -60.403 0.000 0.000 0.000 0.236 C3 C2 #8 C1 #7 C8 1 20 20 1 0 -165.973 0.026 0.000 0.000 0.200 C3 C2 #8 C6 #12 C5 1 20 20 20 5 60.311 0.000 0.000 0.000 0.236 C3 C2 #8 C6 #12 C7 1 20 20 1 0 166.455 0.024 0.000 0.000 0.200 C3 C2 #8 C6 #12 H6 1 20 20 5 0 -56.287 0.111 0.067 0.081 0.347 C3 C4 #10 C5 #11 C6 1 1 20 20 5 41.681 0.075 0.000 0.000 0.350 C3 C4 #10 C5 #11 H5 1 1 20 5 0 179.878 0.000 0.000 0.000 0.350 C4 C3 #9 C2 #8 C6 1 1 20 20 5 -43.344 0.062 0.000 0.000 0.350 C4 C5 #11 C1 #7 C8 1 20 20 1 0 166.456 0.024 0.000 0.000 0.200 C4 C5 #11 C6 #12 C7 1 20 20 1 0 -164.970 0.029 0.000 0.000 0.200 C4 C5 #11 C6 #12 H6 1 20 20 5 0 56.660 0.111 0.067 0.081 0.347 C5 C1 #7 C2 #8 C6 20 20 20 20 4 45.168 0.000 0.000 0.000 0.000 C5 C1 #7 C8 #14 C7 20 20 1 1 5 -43.346 0.062 0.000 0.000 0.350 C5 C6 #12 C7 #13 C8 20 20 1 1 5 41.682 0.075 0.000 0.000 0.350 C5 C6 #12 C7 #13 H7 20 20 1 5 0 -76.634 0.064 0.000 0.000 0.361 C5 C6 #12 C7 #13 H7_ 20 20 1 5 0 160.001 0.090 0.000 0.000 0.361 C6 C2 #8 C1 #7 C8 20 20 20 1 5 -60.403 0.000 0.000 0.000 0.236 C6 C5 #11 C1 #7 C8 20 20 20 1 5 60.313 0.000 0.000 0.000 0.236 C6 C5 #11 C4 #10 H4 20 20 1 5 0 -76.634 0.064 0.000 0.000 0.361 C6 C5 #11 C4 #10 H4_ 20 20 1 5 0 160.005 0.090 0.000 0.000 0.361 C7 C6 #12 C5 #11 H5 1 20 20 5 0 56.657 0.111 0.067 0.081 0.347 C8 C1 #7 C5 #11 H5 1 20 20 5 0 -56.280 0.111 0.067 0.081 0.347 C8 C7 #13 C6 #12 H6 1 1 20 5 0 179.881 0.000 0.000 0.000 0.350 H4 C4 #10 C5 #11 H5 5 1 20 5 0 61.564 0.001 0.000 0.000 0.344 H4_ C4 #10 C5 #11 H5 5 1 20 5 0 -61.798 0.001 0.000 0.000 0.344 H5 C5 #11 C6 #12 H6 5 20 20 5 0 -81.713 0.123 0.000 0.000 0.424 H6 C6 #12 C7 #13 H7 5 20 1 5 0 61.564 0.001 0.000 0.000 0.344 H6 C6 #12 C7 #13 H7_ 5 20 1 5 0 -61.801 0.001 0.000 0.000 0.344 TOTAL TORSION STRAIN ENERGY = 12.3942 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 9.300 1.320 14.167 -12.847 7.981 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS F2 #2 F1 #1 3.271 -0.064 0.025 -0.089 6.659 2.992 0.080 F3 #3 F2 #2 2.878 -0.075 0.131 -0.207 8.619 2.992 0.080 F4 #4 F1 #1 2.944 -0.080 0.099 -0.178 11.238 2.992 0.080 F4 #4 F2 #2 2.891 -0.077 0.124 -0.201 8.580 2.992 0.080 F5 #5 F1 #1 2.891 -0.077 0.124 -0.201 8.580 2.992 0.080 F5 #5 F2 #2 2.944 -0.080 0.099 -0.178 11.238 2.992 0.080 F6 #6 F1 #1 2.878 -0.075 0.131 -0.207 8.619 2.992 0.080 C1 #7 F3 #3 3.649 -0.051 0.044 -0.095 -6.821 3.604 0.052 C1 #7 F4 #4 3.015 0.124 0.453 -0.330 -8.233 3.604 0.052 C2 #8 F5 #5 3.015 0.124 0.453 -0.330 -8.233 3.604 0.052 C2 #8 F6 #6 3.649 -0.051 0.044 -0.095 -6.821 3.604 0.052 C3 #9 F1 #1 2.979 0.164 0.521 -0.357 -16.664 3.604 0.052 C4 #10 F1 #1 2.974 0.170 0.530 -0.360 0.000 3.604 0.052 C4 #10 F2 #2 3.594 -0.052 0.053 -0.105 0.000 3.604 0.052 C5 #11 F2 #2 3.327 -0.033 0.141 -0.174 0.000 3.604 0.052 C5 #11 F3 #3 3.250 -0.015 0.187 -0.203 0.000 3.604 0.052 C5 #11 F4 #4 3.284 -0.024 0.166 -0.190 0.000 3.604 0.052 C5 #11 F5 #5 3.681 -0.051 0.039 -0.090 0.000 3.604 0.052 C5 #11 F6 #6 2.988 0.153 0.502 -0.349 0.000 3.604 0.052 C6 #12 F1 #1 3.327 -0.033 0.141 -0.174 0.000 3.604 0.052 C6 #12 F3 #3 2.988 0.153 0.502 -0.349 0.000 3.604 0.052 C6 #12 F4 #4 3.681 -0.051 0.039 -0.090 0.000 3.604 0.052 C6 #12 F5 #5 3.284 -0.024 0.166 -0.190 0.000 3.604 0.052 C6 #12 F6 #6 3.250 -0.015 0.187 -0.203 0.000 3.604 0.052 C7 #13 F1 #1 3.594 -0.052 0.053 -0.105 0.000 3.604 0.052 C7 #13 F2 #2 2.974 0.170 0.530 -0.360 0.000 3.604 0.052 C7 #13 C3 #9 3.792 -0.064 0.109 -0.173 0.000 3.938 0.068 C7 #13 C4 #10 3.826 -0.066 0.098 -0.164 0.000 3.938 0.068 C8 #14 F2 #2 2.979 0.164 0.521 -0.357 -16.664 3.604 0.052 C8 #14 C3 #9 3.769 -0.062 0.118 -0.180 30.153 3.938 0.068 C8 #14 C4 #10 3.792 -0.064 0.109 -0.173 0.000 3.938 0.068 H4 #15 F3 #3 2.440 0.156 0.450 -0.294 0.000 2.981 0.040 H4 #15 F4 #4 3.145 -0.036 0.020 -0.056 0.000 2.981 0.040 H4 #15 C1 #7 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028 H4 #15 C2 #8 3.087 0.032 0.185 -0.152 0.000 3.599 0.028 H4 #15 C6 #12 2.902 0.145 0.372 -0.227 0.000 3.599 0.028 H4_ #16 F1 #1 2.857 -0.037 0.069 -0.106 0.000 2.981 0.040 H4_ #16 F3 #3 3.156 -0.036 0.019 -0.055 0.000 2.981 0.040 H4_ #16 F4 #4 2.457 0.135 0.416 -0.281 0.000 2.981 0.040 H4_ #16 C1 #7 2.863 0.183 0.431 -0.248 0.000 3.599 0.028 H4_ #16 C2 #8 3.075 0.037 0.194 -0.156 0.000 3.599 0.028 H4_ #16 C6 #12 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028 H5 #17 F1 #1 3.056 -0.039 0.029 -0.068 0.000 2.981 0.040 H5 #17 F6 #6 2.824 -0.035 0.079 -0.114 0.000 2.981 0.040 H5 #17 C2 #8 3.066 0.041 0.200 -0.159 0.000 3.599 0.028 H5 #17 C3 #9 3.345 -0.020 0.070 -0.090 0.000 3.599 0.028 H5 #17 C7 #13 2.844 0.205 0.464 -0.259 0.000 3.599 0.028 H5 #17 C8 #14 2.816 0.240 0.516 -0.276 0.000 3.599 0.028 H5 #17 H4 #15 2.647 -0.001 0.090 -0.091 0.000 2.970 0.022 H5 #17 H4_ #16 2.649 -0.001 0.090 -0.091 0.000 2.970 0.022 H6 #18 F2 #2 3.056 -0.039 0.029 -0.068 0.000 2.981 0.040 H6 #18 F3 #3 2.824 -0.035 0.079 -0.114 0.000 2.981 0.040 H6 #18 C1 #7 3.066 0.041 0.200 -0.159 0.000 3.599 0.028 H6 #18 C3 #9 2.816 0.240 0.516 -0.276 0.000 3.599 0.028 H6 #18 C4 #10 2.844 0.205 0.463 -0.259 0.000 3.599 0.028 H6 #18 C8 #14 3.345 -0.020 0.070 -0.090 0.000 3.599 0.028 H6 #18 H4 #15 2.833 -0.020 0.039 -0.059 0.000 2.970 0.022 H6 #18 H5 #17 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022 H7 #19 F5 #5 3.145 -0.036 0.020 -0.056 0.000 2.981 0.040 H7 #19 F6 #6 2.440 0.156 0.450 -0.294 0.000 2.981 0.040 H7 #19 C1 #7 3.087 0.032 0.185 -0.152 0.000 3.599 0.028 H7 #19 C2 #8 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028 H7 #19 C5 #11 2.902 0.145 0.372 -0.227 0.000 3.599 0.028 H7 #19 H5 #17 2.833 -0.020 0.039 -0.059 0.000 2.970 0.022 H7 #19 H6 #18 2.647 -0.001 0.090 -0.091 0.000 2.970 0.022 H7_ #20 F2 #2 2.857 -0.037 0.069 -0.106 0.000 2.981 0.040 H7_ #20 F5 #5 2.457 0.135 0.416 -0.281 0.000 2.981 0.040 H7_ #20 F6 #6 3.156 -0.036 0.019 -0.055 0.000 2.981 0.040 H7_ #20 C1 #7 3.075 0.037 0.194 -0.156 0.000 3.599 0.028 H7_ #20 C2 #8 2.863 0.183 0.431 -0.248 0.000 3.599 0.028 H7_ #20 C5 #11 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028 H7_ #20 H6 #18 2.649 -0.001 0.090 -0.091 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-METHANESULFONYL-3,8-METHANOAZA(10)ANNULENE 2-METHANESULFO 981051410 New Structure Name/Conformational Index: DEZNIF RING 1 HAS 2 SUBRINGS ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 O1 #2 O2S O2 #3 O2S N1 #4 N=C C2 #5 C=N C3 #6 CR C4 #7 C=C C5 #8 C=C C6 #9 C=C C7 #10 C=C C8 #11 CR C9 #12 C=C C10 #13 C=C C11 #14 CR C12 #15 CR H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H9 #20 HC H10 #21 HC H111 #22 HC H112 #23 HC H121 #24 HC H122 #25 HC H123 #26 HC H1 #27 HC H2 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 9 C2 #5 3 C3 #6 1 C4 #7 2 C5 #8 2 C6 #9 2 C7 #10 2 C8 #11 1 C9 #12 2 C10 #13 2 C11 #14 1 C12 #15 1 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H9 #20 5 H10 #21 5 H111 #22 5 H112 #23 5 H121 #24 5 H122 #25 5 H123 #26 5 H1 #27 5 H2 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H9 #20 0.000 H10 #21 0.000 H111 #22 0.000 H112 #23 0.000 H121 #24 0.000 H122 #25 0.000 H123 #26 0.000 H1 #27 0.000 H2 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.172 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.621 C2 #5 0.412 C3 #6 0.199 C4 #7 -0.288 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.288 C8 #11 0.276 C9 #12 -0.288 C10 #13 0.021 C11 #14 0.000 C12 #15 0.105 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H9 #20 0.150 H10 #21 0.150 H111 #22 0.000 H112 #23 0.000 H121 #24 0.000 H122 #25 0.000 H123 #26 0.000 H1 #27 0.000 H2 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 85.50224 Bond Stretching 2.99530 Angle Bending 23.71038 Out-of-Plane Bending 0.02527 Stretch-Bend -0.90258 Bond Torsion Rotatable Bonds 1.81918 Ring Bonds -4.56608 Total Torsion -2.74690 Nonbonded vdW Repulsion 47.89912 vdW Attraction -30.51704 Net vdW 17.38208 Electrostatic 45.03870 RMS gradient = 2.75E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.451 1.450 0.001 0.001 10.748 S1 #1 O2 #3 18 32 0 1.451 1.450 0.001 0.002 10.748 S1 #1 C2 #5 18 3 0 1.839 1.760 0.079 1.303 3.394 S1 #1 C12 #15 18 1 0 1.772 1.772 0.000 0.000 3.258 N1 #4 C2 #5 9 3 0 1.306 1.290 0.016 0.178 10.077 N1 #4 C10 #13 9 2 1 1.361 1.360 0.001 0.001 6.385 C2 #5 C3 #6 3 1 0 1.534 1.492 0.042 0.487 4.190 C3 #6 C4 #7 1 2 0 1.507 1.482 0.025 0.192 4.539 C3 #6 C11 #14 1 1 0 1.524 1.508 0.016 0.078 4.258 C3 #6 H1 #27 1 5 0 1.100 1.093 0.007 0.015 4.766 C4 #7 C5 #8 2 2 0 1.341 1.333 0.008 0.040 9.505 C4 #7 H4 #16 2 5 0 1.092 1.083 0.009 0.031 5.170 C5 #8 C6 #9 2 2 1 1.441 1.430 0.011 0.047 5.310 C5 #8 H5 #17 2 5 0 1.091 1.083 0.008 0.022 5.170 C6 #9 C7 #10 2 2 0 1.341 1.333 0.008 0.040 9.505 C6 #9 H6 #18 2 5 0 1.090 1.083 0.007 0.016 5.170 C7 #10 C8 #11 2 1 0 1.509 1.482 0.027 0.220 4.539 C7 #10 H7 #19 2 5 0 1.089 1.083 0.006 0.013 5.170 C8 #11 C9 #12 1 2 0 1.501 1.482 0.019 0.110 4.539 C8 #11 C11 #14 1 1 0 1.526 1.508 0.018 0.092 4.258 C8 #11 H2 #28 1 5 0 1.099 1.093 0.006 0.013 4.766 C9 #12 C10 #13 2 2 0 1.338 1.333 0.005 0.014 9.505 C9 #12 H9 #20 2 5 0 1.091 1.083 0.008 0.024 5.170 C10 #13 H10 #21 2 5 0 1.092 1.083 0.009 0.030 5.170 C11 #14 H111 #22 1 5 0 1.099 1.093 0.006 0.014 4.766 C11 #14 H112 #23 1 5 0 1.099 1.093 0.006 0.013 4.766 C12 #15 H121 #24 1 5 0 1.091 1.093 -0.002 0.001 4.766 C12 #15 H122 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766 C12 #15 H123 #26 1 5 0 1.091 1.093 -0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.9953 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 121.507 120.924 0.583 0.012 1.569 O1 S1 #1 C2 32 18 3 0 105.175 103.453 1.722 0.100 1.557 O1 S1 #1 C12 32 18 1 0 109.106 107.066 2.040 0.130 1.446 O2 S1 #1 C2 32 18 3 0 105.239 103.453 1.786 0.107 1.557 O2 S1 #1 C12 32 18 1 0 109.055 107.066 1.989 0.124 1.446 C2 S1 #1 C12 3 18 1 0 105.532 100.883 4.649 0.569 1.242 C2 N1 #4 C10 3 9 2 1 125.083 109.856 15.227 5.642 1.242 S1 C2 #5 N1 18 3 9 0 112.394 114.698 -2.304 0.133 1.121 S1 C2 #5 C3 18 3 1 0 121.764 134.097 -12.333 2.651 0.732 N1 C2 #5 C3 9 3 1 0 125.840 119.788 6.052 0.752 0.978 C2 C3 #6 C4 3 1 2 0 110.322 104.829 5.493 0.424 0.667 C2 C3 #6 C11 3 1 1 0 109.026 107.517 1.509 0.038 0.777 C2 C3 #6 H1 3 1 5 0 104.647 108.385 -3.738 0.204 0.650 C4 C3 #6 C11 2 1 1 0 120.604 109.445 11.159 1.853 0.736 C4 C3 #6 H1 2 1 5 0 105.194 110.292 -5.098 0.373 0.632 C11 C3 #6 H1 1 1 5 0 105.722 110.549 -4.827 0.336 0.636 C3 C4 #7 C5 1 2 2 0 129.884 122.141 7.743 0.835 0.672 C3 C4 #7 H4 1 2 5 0 114.068 120.108 -6.040 0.372 0.446 C5 C4 #7 H4 2 2 5 0 116.042 121.004 -4.962 0.299 0.535 C4 C5 #8 C6 2 2 2 1 128.529 121.550 6.979 0.759 0.747 C4 C5 #8 H5 2 2 5 0 117.509 121.004 -3.495 0.147 0.535 C6 C5 #8 H5 2 2 5 1 113.948 118.442 -4.494 0.211 0.463 C5 C6 #9 C7 2 2 2 1 126.838 121.550 5.288 0.441 0.747 C5 C6 #9 H6 2 2 5 1 114.840 118.442 -3.601 0.135 0.463 C7 C6 #9 H6 2 2 5 0 118.207 121.004 -2.797 0.094 0.535 C6 C7 #10 C8 2 2 1 0 126.650 122.141 4.509 0.290 0.672 C6 C7 #10 H7 2 2 5 0 117.774 121.004 -3.230 0.125 0.535 C8 C7 #10 H7 1 2 5 0 115.561 120.108 -4.547 0.209 0.446 C7 C8 #11 C9 2 1 2 0 110.390 111.453 -1.063 0.028 1.113 C7 C8 #11 C11 2 1 1 0 110.509 109.445 1.064 0.018 0.736 C7 C8 #11 H2 2 1 5 0 106.117 110.292 -4.175 0.249 0.632 C9 C8 #11 C11 2 1 1 0 116.262 109.445 6.817 0.714 0.736 C9 C8 #11 H2 2 1 5 0 106.632 110.292 -3.660 0.190 0.632 C11 C8 #11 H2 1 1 5 0 106.282 110.549 -4.267 0.261 0.636 C8 C9 #12 C10 1 2 2 0 130.850 122.141 8.709 1.049 0.672 C8 C9 #12 H9 1 2 5 0 113.534 120.108 -6.574 0.442 0.446 C10 C9 #12 H9 2 2 5 0 115.611 121.004 -5.393 0.354 0.535 N1 C10 #13 C9 9 2 2 1 132.214 123.536 8.678 1.489 0.960 N1 C10 #13 H10 9 2 5 1 112.095 117.000 -4.905 0.351 0.643 C9 C10 #13 H10 2 2 5 0 115.614 121.004 -5.390 0.354 0.535 C3 C11 #14 C8 1 1 1 0 114.060 109.608 4.452 0.358 0.851 C3 C11 #14 H111 1 1 5 0 109.322 110.549 -1.227 0.021 0.636 C3 C11 #14 H112 1 1 5 0 109.212 110.549 -1.337 0.025 0.636 C8 C11 #14 H111 1 1 5 0 108.766 110.549 -1.783 0.045 0.636 C8 C11 #14 H112 1 1 5 0 109.707 110.549 -0.842 0.010 0.636 H111 C11 #14 H112 5 1 5 0 105.414 108.836 -3.422 0.136 0.516 S1 C12 #15 H121 18 1 5 0 109.195 106.855 2.340 0.078 0.663 S1 C12 #15 H122 18 1 5 0 107.840 106.855 0.985 0.014 0.663 S1 C12 #15 H123 18 1 5 0 109.227 106.855 2.372 0.080 0.663 H121 C12 #15 H122 5 1 5 0 109.628 108.836 0.792 0.007 0.516 H121 C12 #15 H123 5 1 5 0 111.276 108.836 2.440 0.066 0.516 H122 C12 #15 H123 5 1 5 0 109.606 108.836 0.770 0.007 0.516 TOTAL ANGLE STRAIN ENERGY = 23.7104 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 121.507 0.583 0.001 0.001 0.404 O2 S1 #1 O1 32 18 32 0 121.507 0.583 0.001 0.001 0.404 O1 S1 #1 C2 32 18 3 0 105.175 1.722 0.001 0.002 0.300 C2 S1 #1 O1 3 18 32 0 105.175 1.722 0.079 0.102 0.300 O1 S1 #1 C12 32 18 1 0 109.106 2.040 0.001 0.002 0.390 C12 S1 #1 O1 1 18 32 0 109.106 2.040 0.000 0.000 -0.091 O2 S1 #1 C2 32 18 3 0 105.239 1.786 0.001 0.002 0.300 C2 S1 #1 O2 3 18 32 0 105.239 1.786 0.079 0.106 0.300 O2 S1 #1 C12 32 18 1 0 109.055 1.989 0.001 0.003 0.390 C12 S1 #1 O2 1 18 32 0 109.055 1.989 0.000 0.000 -0.091 C2 S1 #1 C12 3 18 1 0 105.532 4.649 0.079 0.276 0.300 C12 S1 #1 C2 1 18 3 0 105.532 4.649 0.000 0.001 0.300 C2 N1 #4 C10 3 9 2 1 125.083 15.227 0.016 0.183 0.300 C10 N1 #4 C2 2 9 3 1 125.083 15.227 0.001 0.014 0.300 S1 C2 #5 N1 18 3 9 0 112.394 -2.304 0.079 -0.228 0.500 N1 C2 #5 S1 9 3 18 0 112.394 -2.304 0.016 -0.028 0.300 S1 C2 #5 C3 18 3 1 0 121.764 -12.333 0.079 -1.222 0.500 C3 C2 #5 S1 1 3 18 0 121.764 -12.333 0.042 -0.389 0.300 N1 C2 #5 C3 9 3 1 0 125.840 6.052 0.016 0.073 0.300 C3 C2 #5 N1 1 3 9 0 125.840 6.052 0.042 0.191 0.300 C2 C3 #6 C4 3 1 2 0 110.322 5.493 0.042 0.013 0.022 C4 C3 #6 C2 2 1 3 0 110.322 5.493 0.025 0.071 0.206 C2 C3 #6 C11 3 1 1 0 109.026 1.509 0.042 0.015 0.092 C11 C3 #6 C2 1 1 3 0 109.026 1.509 0.016 0.013 0.211 C2 C3 #6 H1 3 1 5 0 104.647 -3.738 0.042 -0.062 0.157 H1 C3 #6 C2 5 1 3 0 104.647 -3.738 0.007 -0.007 0.115 C4 C3 #6 C11 2 1 1 0 120.604 11.159 0.025 0.137 0.197 C11 C3 #6 C4 1 1 2 0 120.604 11.159 0.016 0.062 0.136 C4 C3 #6 H1 2 1 5 0 105.194 -5.098 0.025 -0.074 0.234 H1 C3 #6 C4 5 1 2 0 105.194 -5.098 0.007 -0.007 0.088 C11 C3 #6 H1 1 1 5 0 105.722 -4.827 0.016 -0.045 0.227 H1 C3 #6 C11 5 1 1 0 105.722 -4.827 0.007 -0.006 0.070 C3 C4 #7 C5 1 2 2 0 129.884 7.743 0.025 0.098 0.203 C5 C4 #7 C3 2 2 1 0 129.884 7.743 0.008 0.031 0.207 C3 C4 #7 H4 1 2 5 0 114.068 -6.040 0.025 -0.081 0.215 H4 C4 #7 C3 5 2 1 0 114.068 -6.040 0.009 -0.018 0.128 C5 C4 #7 H4 2 2 5 0 116.042 -4.962 0.008 -0.020 0.207 H4 C4 #7 C5 5 2 2 0 116.042 -4.962 0.009 -0.018 0.157 C4 C5 #8 C6 2 2 2 1 128.529 6.979 0.008 0.030 0.219 C6 C5 #8 C4 2 2 2 1 128.529 6.979 0.011 0.049 0.250 C4 C5 #8 H5 2 2 5 0 117.509 -3.495 0.008 -0.014 0.207 H5 C5 #8 C4 5 2 2 0 117.509 -3.495 0.008 -0.011 0.157 C6 C5 #8 H5 2 2 5 1 113.948 -4.494 0.011 -0.034 0.267 H5 C5 #8 C6 5 2 2 1 113.948 -4.494 0.008 -0.014 0.159 C5 C6 #9 C7 2 2 2 1 126.838 5.288 0.011 0.037 0.250 C7 C6 #9 C5 2 2 2 1 126.838 5.288 0.008 0.022 0.219 C5 C6 #9 H6 2 2 5 1 114.840 -3.601 0.011 -0.027 0.267 H6 C6 #9 C5 5 2 2 1 114.840 -3.601 0.007 -0.009 0.159 C7 C6 #9 H6 2 2 5 0 118.207 -2.797 0.008 -0.011 0.207 H6 C6 #9 C7 5 2 2 0 118.207 -2.797 0.007 -0.007 0.157 C6 C7 #10 C8 2 2 1 0 126.650 4.509 0.008 0.018 0.207 C8 C7 #10 C6 1 2 2 0 126.650 4.509 0.027 0.061 0.203 C6 C7 #10 H7 2 2 5 0 117.774 -3.230 0.008 -0.013 0.207 H7 C7 #10 C6 5 2 2 0 117.774 -3.230 0.006 -0.008 0.157 C8 C7 #10 H7 1 2 5 0 115.561 -4.547 0.027 -0.065 0.215 H7 C7 #10 C8 5 2 1 0 115.561 -4.547 0.006 -0.009 0.128 C7 C8 #11 C9 2 1 2 0 110.390 -1.063 0.027 -0.020 0.282 C9 C8 #11 C7 2 1 2 0 110.390 -1.063 0.019 -0.014 0.282 C7 C8 #11 C11 2 1 1 0 110.509 1.064 0.027 0.014 0.197 C11 C8 #11 C7 1 1 2 0 110.509 1.064 0.018 0.006 0.136 C7 C8 #11 H2 2 1 5 0 106.117 -4.175 0.027 -0.065 0.234 H2 C8 #11 C7 5 1 2 0 106.117 -4.175 0.006 -0.006 0.088 C9 C8 #11 C11 2 1 1 0 116.262 6.817 0.019 0.063 0.197 C11 C8 #11 C9 1 1 2 0 116.262 6.817 0.018 0.041 0.136 C9 C8 #11 H2 2 1 5 0 106.632 -3.660 0.019 -0.040 0.234 H2 C8 #11 C9 5 1 2 0 106.632 -3.660 0.006 -0.005 0.088 C11 C8 #11 H2 1 1 5 0 106.282 -4.267 0.018 -0.043 0.227 H2 C8 #11 C11 5 1 1 0 106.282 -4.267 0.006 -0.005 0.070 C8 C9 #12 C10 1 2 2 0 130.850 8.709 0.019 0.083 0.203 C10 C9 #12 C8 2 2 1 0 130.850 8.709 0.005 0.021 0.207 C8 C9 #12 H9 1 2 5 0 113.534 -6.574 0.019 -0.066 0.215 H9 C9 #12 C8 5 2 1 0 113.534 -6.574 0.008 -0.017 0.128 C10 C9 #12 H9 2 2 5 0 115.611 -5.393 0.005 -0.013 0.207 H9 C9 #12 C10 5 2 2 0 115.611 -5.393 0.008 -0.017 0.157 N1 C10 #13 C9 9 2 2 2 132.214 8.678 0.001 0.008 0.300 C9 C10 #13 N1 2 2 9 2 132.214 8.678 0.005 0.030 0.300 N1 C10 #13 H10 9 2 5 2 112.095 -4.905 0.001 -0.005 0.300 H10 C10 #13 N1 5 2 9 2 112.095 -4.905 0.009 -0.011 0.100 C9 C10 #13 H10 2 2 5 0 115.614 -5.390 0.005 -0.013 0.207 H10 C10 #13 C9 5 2 2 0 115.614 -5.390 0.009 -0.019 0.157 C3 C11 #14 C8 1 1 1 0 114.060 4.452 0.016 0.037 0.206 C8 C11 #14 C3 1 1 1 0 114.060 4.452 0.018 0.041 0.206 C3 C11 #14 H111 1 1 5 0 109.322 -1.227 0.016 -0.011 0.227 H111 C11 #14 C3 5 1 1 0 109.322 -1.227 0.006 -0.001 0.070 C3 C11 #14 H112 1 1 5 0 109.212 -1.337 0.016 -0.012 0.227 H112 C11 #14 C3 5 1 1 0 109.212 -1.337 0.006 -0.001 0.070 C8 C11 #14 H111 1 1 5 0 108.766 -1.783 0.018 -0.018 0.227 H111 C11 #14 C8 5 1 1 0 108.766 -1.783 0.006 -0.002 0.070 C8 C11 #14 H112 1 1 5 0 109.707 -0.842 0.018 -0.008 0.227 H112 C11 #14 C8 5 1 1 0 109.707 -0.842 0.006 -0.001 0.070 H111 C11 #14 H112 5 1 5 0 105.414 -3.422 0.006 -0.006 0.115 H112 C11 #14 H111 5 1 5 0 105.414 -3.422 0.006 -0.006 0.115 S1 C12 #15 H121 18 1 5 0 109.195 2.340 0.000 0.000 0.218 H121 C12 #15 S1 5 1 18 0 109.195 2.340 -0.002 -0.001 0.121 S1 C12 #15 H122 18 1 5 0 107.840 0.985 0.000 0.000 0.218 H122 C12 #15 S1 5 1 18 0 107.840 0.985 -0.001 0.000 0.121 S1 C12 #15 H123 18 1 5 0 109.227 2.372 0.000 0.000 0.218 H123 C12 #15 S1 5 1 18 0 109.227 2.372 -0.002 -0.001 0.121 H121 C12 #15 H122 5 1 5 0 109.628 0.792 -0.002 0.000 0.115 H122 C12 #15 H121 5 1 5 0 109.628 0.792 -0.001 0.000 0.115 H121 C12 #15 H123 5 1 5 0 111.276 2.440 -0.002 -0.001 0.115 H123 C12 #15 H121 5 1 5 0 111.276 2.440 -0.002 -0.001 0.115 H122 C12 #15 H123 5 1 5 0 109.606 0.770 -0.001 0.000 0.115 H123 C12 #15 H122 5 1 5 0 109.606 0.770 -0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9026 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 N1 C3 #6 18 3 9 1 -0.443 0.001 0.130 S1 C2 C3 N1 #4 18 3 1 9 0.482 0.001 0.130 N1 C2 C3 S1 #1 9 3 1 18 -0.506 0.001 0.130 C3 C4 C5 H4 #16 1 2 2 5 -0.833 0.000 0.013 C3 C4 H4 C5 #8 1 2 5 2 0.700 0.000 0.013 C5 C4 H4 C3 #6 2 2 5 1 -0.712 0.000 0.013 C4 C5 C6 H5 #17 2 2 2 5 -1.345 0.001 0.013 C4 C5 H5 C6 #9 2 2 5 2 1.186 0.000 0.013 C6 C5 H5 C4 #7 2 2 5 2 -1.151 0.000 0.013 C5 C6 C7 H6 #18 2 2 2 5 3.609 0.004 0.013 C5 C6 H6 C7 #10 2 2 5 2 -3.182 0.003 0.013 C7 C6 H6 C5 #8 2 2 5 2 3.277 0.003 0.013 C6 C7 C8 H7 #19 2 2 1 5 -1.334 0.001 0.013 C6 C7 H7 C8 #11 2 2 5 1 1.209 0.000 0.013 C8 C7 H7 C6 #9 1 2 5 2 -1.186 0.000 0.013 C8 C9 C10 H9 #20 1 2 2 5 0.752 0.000 0.013 C8 C9 H9 C10 #13 1 2 5 2 -0.620 0.000 0.013 C10 C9 H9 C8 #11 2 2 5 1 0.631 0.000 0.013 N1 C10 C9 H10 #21 9 2 2 5 3.167 0.004 0.020 N1 C10 H10 C9 #12 9 2 5 2 -2.531 0.003 0.020 C9 C10 H10 N1 #4 2 2 5 9 2.601 0.003 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0253 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #5 N1 #4 C10 18 3 9 2 0 -179.235 0.003 0.000 16.000 0.000 S1 C2 #5 C3 #6 C4 18 3 1 2 0 102.539 0.623 0.000 0.400 0.300 S1 C2 #5 C3 #6 C11 18 3 1 1 0 -122.876 0.580 0.000 0.400 0.300 S1 C2 #5 C3 #6 H1 18 3 1 5 0 -10.147 0.292 0.000 0.400 0.300 O1 S1 #1 C2 #5 N1 32 18 3 9 0 -113.691 0.000 0.000 0.000 0.000 O1 S1 #1 C2 #5 C3 32 18 3 1 0 65.787 0.000 0.000 0.000 0.000 O1 S1 #1 C12 #15 H121 32 18 1 5 0 173.265 0.020 0.000 0.585 0.388 O1 S1 #1 C12 #15 H122 32 18 1 5 0 -67.677 0.516 0.000 0.585 0.388 O1 S1 #1 C12 #15 H123 32 18 1 5 0 51.373 0.376 0.000 0.585 0.388 O2 S1 #1 C2 #5 N1 32 18 3 9 0 116.882 0.000 0.000 0.000 0.000 O2 S1 #1 C2 #5 C3 32 18 3 1 0 -63.640 0.000 0.000 0.000 0.000 O2 S1 #1 C12 #15 H121 32 18 1 5 0 -51.924 0.380 0.000 0.585 0.388 O2 S1 #1 C12 #15 H122 32 18 1 5 0 67.134 0.510 0.000 0.585 0.388 O2 S1 #1 C12 #15 H123 32 18 1 5 0 -173.817 0.017 0.000 0.585 0.388 N1 C2 #5 S1 #1 C12 9 3 18 1 0 1.610 0.000 0.000 0.000 0.000 N1 C2 #5 C3 #6 C4 9 3 1 2 0 -78.056 0.445 0.000 0.400 0.300 N1 C2 #5 C3 #6 C11 9 3 1 1 0 56.529 0.281 0.000 0.400 0.300 N1 C2 #5 C3 #6 H1 9 3 1 5 0 169.259 0.037 0.000 0.400 0.300 N1 C10 #13 C9 #12 C8 9 2 2 1 0 3.490 0.044 0.000 12.000 0.000 N1 C10 #13 C9 #12 H9 9 2 2 5 0 -177.344 0.026 0.000 12.000 0.000 C2 S1 #1 C12 #15 H121 3 18 1 5 0 60.696 0.000 0.000 0.000 0.100 C2 S1 #1 C12 #15 H122 3 18 1 5 0 179.754 0.000 0.000 0.000 0.100 C2 S1 #1 C12 #15 H123 3 18 1 5 0 -61.197 0.000 0.000 0.000 0.100 C2 N1 #4 C10 #13 C9 3 9 2 2 1 -26.660 0.362 0.000 1.800 0.000 C2 N1 #4 C10 #13 H10 3 9 2 5 1 156.758 0.280 0.000 1.800 0.000 C2 C3 #6 C4 #7 C5 3 1 2 2 0 127.486 -0.827 -0.577 -0.482 -0.427 C2 C3 #6 C4 #7 H4 3 1 2 5 0 -53.426 0.069 0.082 0.000 0.123 C2 C3 #6 C11 #14 C8 3 1 1 1 0 -82.308 -0.072 0.066 -0.156 0.143 C2 C3 #6 C11 #14 H111 3 1 1 5 0 39.690 -0.203 -0.256 0.058 0.000 C2 C3 #6 C11 #14 H112 3 1 1 5 0 154.554 -0.002 -0.256 0.058 0.000 C3 C2 #5 S1 #1 C12 1 3 18 1 0 -178.912 0.000 0.000 0.000 0.000 C3 C2 #5 N1 #4 C10 1 3 9 2 0 1.311 0.008 0.000 16.000 0.000 C3 C4 #7 C5 #8 C6 1 2 2 2 0 0.429 0.001 0.000 12.000 0.000 C3 C4 #7 C5 #8 H5 1 2 2 5 0 178.913 0.004 0.000 12.000 0.000 C3 C11 #14 C8 #11 C7 1 1 1 2 0 -78.969 0.379 -0.295 0.438 0.584 C3 C11 #14 C8 #11 C9 1 1 1 2 0 47.856 0.051 -0.295 0.438 0.584 C3 C11 #14 C8 #11 H2 1 1 1 5 0 166.321 0.006 0.639 -0.630 0.264 C4 C3 #6 C11 #14 C8 2 1 1 1 0 46.800 0.051 -0.295 0.438 0.584 C4 C3 #6 C11 #14 H111 2 1 1 5 0 168.797 0.000 0.321 -0.411 0.144 C4 C3 #6 C11 #14 H112 2 1 1 5 0 -76.339 -0.165 0.321 -0.411 0.144 C4 C5 #8 C6 #9 C7 2 2 2 2 1 -25.423 0.931 0.094 1.621 0.877 C4 C5 #8 C6 #9 H6 2 2 2 5 1 158.554 -0.046 0.317 1.421 -0.870 C5 C4 #7 C3 #6 C11 2 2 1 1 0 -1.045 -1.123 -0.494 0.274 -0.630 C5 C4 #7 C3 #6 H1 2 2 1 5 0 -120.180 -0.717 0.501 -0.410 -0.535 C5 C6 #9 C7 #10 C8 2 2 2 1 0 4.531 0.075 0.000 12.000 0.000 C5 C6 #9 C7 #10 H7 2 2 2 5 0 -176.976 0.033 0.000 12.000 0.000 C6 C5 #8 C4 #7 H4 2 2 2 5 0 -178.644 0.007 0.000 12.000 0.000 C6 C7 #10 C8 #11 C9 2 2 1 2 0 -77.471 -0.168 -0.293 0.115 -0.508 C6 C7 #10 C8 #11 C11 2 2 1 1 0 52.548 -0.248 -0.494 0.274 -0.630 C6 C7 #10 C8 #11 H2 2 2 1 5 0 167.362 -0.070 0.501 -0.410 -0.535 C7 C6 #9 C5 #8 H5 2 2 2 5 1 156.048 -0.052 0.317 1.421 -0.870 C7 C8 #11 C9 #12 C10 2 1 2 2 0 124.582 -0.486 -0.293 0.115 -0.508 C7 C8 #11 C9 #12 H9 2 1 2 5 0 -54.598 0.317 0.301 0.104 0.507 C7 C8 #11 C11 #14 H111 2 1 1 5 0 158.728 -0.003 0.321 -0.411 0.144 C7 C8 #11 C11 #14 H112 2 1 1 5 0 43.901 0.103 0.321 -0.411 0.144 C8 C7 #10 C6 #9 H6 1 2 2 5 0 -179.565 0.001 0.000 12.000 0.000 C8 C9 #12 C10 #13 H10 1 2 2 5 0 179.977 0.000 0.000 12.000 0.000 C8 C11 #14 C3 #6 H1 1 1 1 5 0 165.671 0.007 0.639 -0.630 0.264 C9 C8 #11 C7 #10 H7 2 1 2 5 0 104.007 0.635 0.301 0.104 0.507 C9 C8 #11 C11 #14 H111 2 1 1 5 0 -74.447 -0.158 0.321 -0.411 0.144 C9 C8 #11 C11 #14 H112 2 1 1 5 0 170.725 0.000 0.321 -0.411 0.144 C10 C9 #12 C8 #11 C11 2 2 1 1 0 -2.301 -1.121 -0.494 0.274 -0.630 C10 C9 #12 C8 #11 H2 2 2 1 5 0 -120.575 -0.716 0.501 -0.410 -0.535 C11 C3 #6 C4 #7 H4 1 1 2 5 0 178.042 0.001 0.075 0.000 0.358 C11 C8 #11 C7 #10 H7 1 1 2 5 0 -125.974 0.365 0.075 0.000 0.358 C11 C8 #11 C9 #12 H9 1 1 2 5 0 178.519 0.001 0.075 0.000 0.358 H4 C4 #7 C3 #6 H1 5 2 1 5 0 58.907 -0.564 -0.523 -0.228 0.208 H4 C4 #7 C5 #8 H5 5 2 2 5 0 -0.160 0.000 0.000 12.000 0.000 H5 C5 #8 C6 #9 H6 5 2 2 5 1 -19.974 -0.188 -0.406 1.767 0.000 H6 C6 #9 C7 #10 H7 5 2 2 5 0 -1.072 0.004 0.000 12.000 0.000 H7 C7 #10 C8 #11 H2 5 2 1 5 0 -11.160 -0.336 -0.523 -0.228 0.208 H9 C9 #12 C8 #11 H2 5 2 1 5 0 60.245 -0.563 -0.523 -0.228 0.208 H9 C9 #12 C10 #13 H10 5 2 2 5 0 -0.857 0.003 0.000 12.000 0.000 H111 C11 #14 C3 #6 H1 5 1 1 5 0 -72.331 -1.042 0.284 -1.386 0.314 H111 C11 #14 C8 #11 H2 5 1 1 5 0 44.018 -0.373 0.284 -1.386 0.314 H112 C11 #14 C3 #6 H1 5 1 1 5 0 42.533 -0.326 0.284 -1.386 0.314 H112 C11 #14 C8 #11 H2 5 1 1 5 0 -70.810 -1.023 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -2.7469 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 64.240 17.382 47.899 -30.517 45.039 1.819 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 O1 #2 3.487 -0.060 0.160 -0.220 28.425 3.709 0.073 N1 #4 O2 #3 3.512 -0.063 0.146 -0.209 28.222 3.709 0.073 C3 #6 O1 #2 3.365 0.005 0.307 -0.302 -9.443 3.795 0.069 C3 #6 O2 #3 3.348 0.014 0.326 -0.312 -9.491 3.795 0.069 C4 #7 S1 #1 3.815 -0.096 0.331 -0.427 -21.763 4.100 0.133 C4 #7 O1 #2 4.558 -0.041 0.010 -0.051 13.499 3.955 0.064 C4 #7 O2 #3 3.695 -0.049 0.152 -0.201 16.612 3.955 0.064 C4 #7 N1 #4 3.234 0.349 0.890 -0.540 13.572 4.015 0.066 C5 #8 N1 #4 4.120 -0.064 0.048 -0.112 7.418 4.015 0.066 C5 #8 C2 #5 3.652 -0.004 0.278 -0.282 -4.158 4.095 0.067 C6 #9 C2 #5 4.374 -0.058 0.029 -0.087 -4.639 4.095 0.067 C6 #9 C3 #6 3.205 0.524 1.156 -0.632 -2.286 4.075 0.067 C7 #10 N1 #4 4.361 -0.054 0.023 -0.077 13.475 4.015 0.066 C7 #10 C2 #5 4.245 -0.064 0.042 -0.106 -9.180 4.095 0.067 C7 #10 C3 #6 3.216 0.497 1.116 -0.619 -4.378 4.075 0.067 C7 #10 C4 #7 3.115 1.192 2.120 -0.927 6.535 4.193 0.068 C8 #11 N1 #4 3.237 0.164 0.604 -0.440 -13.006 3.867 0.069 C8 #11 C2 #5 3.241 0.265 0.764 -0.499 8.618 3.961 0.068 C8 #11 C4 #7 3.104 0.840 1.615 -0.776 -6.290 4.075 0.067 C8 #11 C5 #8 3.107 0.828 1.599 -0.771 -3.270 4.075 0.067 C9 #12 S1 #1 4.832 -0.075 0.015 -0.091 -22.970 4.100 0.133 C9 #12 C2 #5 3.049 1.147 2.051 -0.904 -9.543 4.095 0.067 C9 #12 C3 #6 3.023 1.195 2.115 -0.920 -4.653 4.075 0.067 C9 #12 C4 #7 3.396 0.323 0.857 -0.533 8.004 4.193 0.068 C9 #12 C5 #8 3.485 0.190 0.641 -0.451 4.061 4.193 0.068 C9 #12 C6 #9 3.240 0.698 1.420 -0.721 3.272 4.193 0.068 C10 #13 S1 #1 3.962 -0.127 0.206 -0.334 1.528 4.100 0.133 C10 #13 C3 #6 2.989 1.372 2.359 -0.987 0.343 4.075 0.067 C10 #13 C4 #7 3.421 0.281 0.789 -0.508 -0.579 4.193 0.068 C10 #13 C5 #8 3.878 -0.045 0.181 -0.226 -0.266 4.193 0.068 C10 #13 C6 #9 4.095 -0.067 0.092 -0.158 -0.252 4.193 0.068 C10 #13 C7 #10 3.615 0.065 0.421 -0.356 -0.411 4.193 0.068 C11 #14 S1 #1 3.995 -0.134 0.123 -0.258 0.000 3.968 0.135 C11 #14 O1 #2 4.022 -0.062 0.033 -0.094 0.000 3.795 0.069 C11 #14 N1 #4 3.054 0.510 1.150 -0.641 0.000 3.867 0.069 C11 #14 C5 #8 3.155 0.665 1.363 -0.698 0.000 4.075 0.067 C11 #14 C6 #9 3.068 0.983 1.819 -0.836 0.000 4.075 0.067 C11 #14 C10 #13 3.072 0.969 1.798 -0.830 0.000 4.075 0.067 C12 #15 N1 #4 2.855 1.318 2.304 -0.986 -5.600 3.867 0.069 C12 #15 C3 #6 4.337 -0.053 0.019 -0.072 1.190 3.938 0.068 C12 #15 C10 #13 4.144 -0.066 0.054 -0.119 0.175 4.075 0.067 H4 #16 S1 #1 3.613 -0.054 0.060 -0.114 15.935 3.643 0.054 H4 #16 O2 #3 3.100 -0.021 0.098 -0.118 -10.279 3.368 0.034 H4 #16 N1 #4 3.540 -0.031 0.026 -0.057 -8.616 3.489 0.031 H4 #16 C2 #5 2.744 0.390 0.728 -0.338 5.509 3.633 0.027 H4 #16 C6 #9 3.440 -0.010 0.083 -0.093 -1.606 3.793 0.025 H4 #16 C10 #13 3.972 -0.023 0.014 -0.036 0.260 3.793 0.025 H4 #16 C11 #14 3.574 -0.028 0.031 -0.059 0.000 3.599 0.028 H5 #17 C3 #6 3.523 -0.028 0.037 -0.065 2.083 3.599 0.028 H5 #17 C7 #10 3.365 0.001 0.109 -0.107 -3.153 3.793 0.025 H5 #17 H4 #16 2.324 0.184 0.395 -0.212 2.360 2.970 0.022 H6 #18 C4 #7 3.389 -0.003 0.100 -0.102 -3.131 3.793 0.025 H6 #18 C8 #11 3.508 -0.028 0.039 -0.066 2.902 3.599 0.028 H6 #18 H5 #17 2.367 0.137 0.325 -0.188 2.319 2.970 0.022 H7 #19 C5 #8 3.440 -0.010 0.083 -0.093 -1.606 3.793 0.025 H7 #19 C9 #12 3.142 0.075 0.242 -0.167 -3.373 3.793 0.025 H7 #19 C11 #14 3.312 -0.017 0.080 -0.096 0.000 3.599 0.028 H7 #19 H6 #18 2.363 0.140 0.331 -0.190 2.322 2.970 0.022 H9 #20 N1 #4 3.374 -0.030 0.048 -0.078 -6.775 3.489 0.031 H9 #20 C5 #8 4.034 -0.022 0.011 -0.033 -1.829 3.793 0.025 H9 #20 C6 #9 3.552 -0.019 0.056 -0.075 -2.074 3.793 0.025 H9 #20 C7 #10 2.724 0.651 1.068 -0.417 -3.881 3.793 0.025 H9 #20 C11 #14 3.525 -0.028 0.037 -0.064 0.000 3.599 0.028 H9 #20 H7 #19 3.091 -0.020 0.013 -0.033 2.379 2.970 0.022 H10 #21 C2 #5 3.243 -0.002 0.113 -0.115 4.674 3.633 0.027 H10 #21 C8 #11 3.505 -0.027 0.039 -0.067 2.905 3.599 0.028 H10 #21 H9 #20 2.281 0.242 0.481 -0.238 2.404 2.970 0.022 H111 #22 S1 #1 3.792 -0.051 0.032 -0.083 0.000 3.643 0.054 H111 #22 O1 #2 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034 H111 #22 N1 #4 3.031 0.021 0.177 -0.156 0.000 3.489 0.031 H111 #22 C2 #5 2.562 0.894 1.418 -0.523 0.000 3.633 0.027 H111 #22 C4 #7 3.528 -0.018 0.061 -0.079 0.000 3.793 0.025 H111 #22 C7 #10 3.409 -0.006 0.093 -0.099 0.000 3.793 0.025 H111 #22 C9 #12 2.935 0.248 0.508 -0.259 0.000 3.793 0.025 H111 #22 C10 #13 3.235 0.034 0.173 -0.138 0.000 3.793 0.025 H112 #23 C2 #5 3.405 -0.022 0.062 -0.084 0.000 3.633 0.027 H112 #23 C4 #7 3.027 0.152 0.365 -0.213 0.000 3.793 0.025 H112 #23 C5 #8 3.359 0.003 0.111 -0.109 0.000 3.793 0.025 H112 #23 C6 #9 3.092 0.104 0.289 -0.185 0.000 3.793 0.025 H112 #23 C7 #10 2.615 1.020 1.561 -0.541 0.000 3.793 0.025 H112 #23 C9 #12 3.491 -0.015 0.070 -0.084 0.000 3.793 0.025 H121 #24 O1 #2 3.541 -0.032 0.018 -0.050 0.000 3.368 0.034 H121 #24 O2 #3 2.826 0.077 0.292 -0.216 0.000 3.368 0.034 H121 #24 N1 #4 2.774 0.206 0.482 -0.276 0.000 3.489 0.031 H121 #24 C2 #5 3.049 0.061 0.233 -0.172 0.000 3.633 0.027 H121 #24 C10 #13 3.921 -0.024 0.016 -0.040 0.000 3.793 0.025 H122 #25 O1 #2 2.923 0.024 0.198 -0.173 0.000 3.368 0.034 H122 #25 O2 #3 2.918 0.026 0.202 -0.175 0.000 3.368 0.034 H122 #25 C2 #5 3.829 -0.025 0.014 -0.039 0.000 3.633 0.027 H123 #26 O1 #2 2.824 0.078 0.295 -0.217 0.000 3.368 0.034 H123 #26 O2 #3 3.542 -0.032 0.018 -0.050 0.000 3.368 0.034 H123 #26 N1 #4 2.759 0.224 0.510 -0.286 0.000 3.489 0.031 H123 #26 C2 #5 3.054 0.059 0.228 -0.170 0.000 3.633 0.027 H123 #26 C10 #13 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025 H1 #27 S1 #1 2.834 0.506 1.059 -0.553 0.000 3.643 0.054 H1 #27 O1 #2 2.949 0.014 0.178 -0.164 0.000 3.368 0.034 H1 #27 O2 #3 3.075 -0.017 0.107 -0.125 0.000 3.368 0.034 H1 #27 N1 #4 3.332 -0.028 0.056 -0.084 0.000 3.489 0.031 H1 #27 C5 #8 3.214 0.042 0.186 -0.144 0.000 3.793 0.025 H1 #27 C6 #9 3.907 -0.024 0.017 -0.040 0.000 3.793 0.025 H1 #27 C7 #10 4.019 -0.022 0.012 -0.034 0.000 3.793 0.025 H1 #27 C8 #11 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028 H1 #27 C10 #13 4.011 -0.022 0.012 -0.034 0.000 3.793 0.025 H1 #27 H4 #16 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 H1 #27 H111 #22 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H1 #27 H112 #23 2.313 0.198 0.417 -0.219 0.000 2.970 0.022 H2 #28 C3 #6 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H2 #28 C6 #9 3.365 0.001 0.109 -0.107 0.000 3.793 0.025 H2 #28 C10 #13 3.233 0.035 0.174 -0.139 0.000 3.793 0.025 H2 #28 H7 #19 2.293 0.224 0.455 -0.231 0.000 2.970 0.022 H2 #28 H9 #20 2.476 0.056 0.197 -0.141 0.000 2.970 0.022 H2 #28 H111 #22 2.324 0.184 0.395 -0.212 0.000 2.970 0.022 H2 #28 H112 #23 2.515 0.038 0.165 -0.127 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,8-DICHLORO-3-OXO-3H-OXAZOLO(3,4-A)AZEPINE 981051410 New Structure Name/Conformational Index: DEZXEL RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON O OR S 9 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C2 #2 C=C C3 #3 C=C C4 #4 C=C C5 #5 C=C C6 #6 C=C C7 #7 C=C C8 #8 CR O9 #9 OC=O C10 #10 C=ON O11 #11 O=CN CL12 #12 CL CL13 #13 CL H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C2 #2 2 C3 #3 2 C4 #4 2 C5 #5 2 C6 #6 2 C7 #7 2 C8 #8 1 O9 #9 6 C10 #10 3 O11 #11 7 CL12 #12 12 CL13 #13 12 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 O9 #9 0.000 C10 #10 0.000 O11 #11 0.000 CL12 #12 0.000 CL13 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.278 C2 #2 0.249 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 0.140 C7 #7 -0.029 C8 #8 0.418 O9 #9 -0.430 C10 #10 0.780 O11 #11 -0.570 CL12 #12 -0.140 CL13 #13 -0.140 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.000 H5 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 15.13714 Bond Stretching 1.82984 Angle Bending 20.92456 Out-of-Plane Bending 0.00000 Stretch-Bend -0.00169 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 1.69576 Total Torsion 1.69576 Nonbonded vdW Repulsion 41.75738 vdW Attraction -22.70510 Net vdW 19.05229 Electrostatic -28.36361 RMS gradient = 3.81E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 10 2 0 1.387 1.362 0.025 0.264 6.329 N1 #1 C7 #7 10 2 0 1.385 1.362 0.023 0.239 6.329 N1 #1 C10 #10 10 3 0 1.398 1.369 0.029 0.323 5.829 C2 #2 C3 #3 2 2 0 1.343 1.333 0.010 0.062 9.505 C2 #2 CL12 #12 2 12 0 1.751 1.720 0.031 0.217 3.390 C3 #3 C4 #4 2 2 1 1.433 1.430 0.003 0.004 5.310 C3 #3 H1 #14 2 5 0 1.092 1.083 0.009 0.031 5.170 C4 #4 C5 #5 2 2 0 1.333 1.333 0.000 0.000 9.505 C4 #4 H2 #15 2 5 0 1.090 1.083 0.007 0.019 5.170 C5 #5 C6 #6 2 2 1 1.439 1.430 0.009 0.031 5.310 C5 #5 H3 #16 2 5 0 1.090 1.083 0.007 0.019 5.170 C6 #6 C7 #7 2 2 0 1.346 1.333 0.013 0.112 9.505 C6 #6 CL13 #13 2 12 0 1.758 1.720 0.038 0.328 3.390 C7 #7 C8 #8 2 1 0 1.499 1.482 0.017 0.093 4.539 C8 #8 O9 #9 1 6 0 1.421 1.418 0.003 0.004 5.047 C8 #8 H4 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #8 H5 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 O9 #9 C10 #10 6 3 0 1.369 1.355 0.014 0.079 5.801 C10 #10 O11 #11 3 7 0 1.221 1.222 -0.001 0.002 12.950 TOTAL BOND STRAIN ENERGY = 1.8298 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C7 2 10 2 0 124.503 112.878 11.625 3.120 1.146 C2 N1 #1 C10 2 10 3 0 125.867 120.703 5.164 0.564 1.000 C7 N1 #1 C10 2 10 3 0 109.629 120.703 -11.074 2.896 1.000 N1 C2 #2 C3 10 2 2 0 129.718 120.828 8.890 1.630 1.003 N1 C2 #2 CL12 10 2 12 0 116.718 112.723 3.995 0.389 1.144 C3 C2 #2 CL12 2 2 12 0 113.565 120.132 -6.567 0.921 0.931 C2 C3 #3 C4 2 2 2 1 130.807 121.550 9.257 1.313 0.747 C2 C3 #3 H1 2 2 5 0 117.517 121.004 -3.487 0.146 0.535 C4 C3 #3 H1 2 2 5 1 111.676 118.442 -6.766 0.487 0.463 C3 C4 #4 C5 2 2 2 1 127.056 121.550 5.506 0.477 0.747 C3 C4 #4 H2 2 2 5 1 115.002 118.442 -3.440 0.123 0.463 C5 C4 #4 H2 2 2 5 0 117.942 121.004 -3.062 0.112 0.535 C4 C5 #5 C6 2 2 2 1 127.265 121.550 5.715 0.513 0.747 C4 C5 #5 H3 2 2 5 0 116.628 121.004 -4.376 0.231 0.535 C6 C5 #5 H3 2 2 5 1 116.107 118.442 -2.335 0.056 0.463 C5 C6 #6 C7 2 2 2 1 128.459 121.550 6.909 0.744 0.747 C5 C6 #6 CL13 2 2 12 1 112.502 117.526 -5.024 0.548 0.957 C7 C6 #6 CL13 2 2 12 0 119.039 120.132 -1.093 0.025 0.931 N1 C7 #7 C6 10 2 2 0 132.192 120.828 11.364 2.614 1.003 N1 C7 #7 C8 10 2 1 0 105.831 116.707 -10.876 2.832 1.015 C6 C7 #7 C8 2 2 1 0 121.977 122.141 -0.164 0.000 0.672 C7 C8 #8 O9 2 1 6 0 105.869 108.699 -2.830 0.192 1.074 C7 C8 #8 H4 2 1 5 0 112.276 110.292 1.984 0.054 0.632 C7 C8 #8 H5 2 1 5 0 112.270 110.292 1.978 0.053 0.632 O9 C8 #8 H4 6 1 5 0 108.008 108.577 -0.569 0.006 0.781 O9 C8 #8 H5 6 1 5 0 108.006 108.577 -0.571 0.006 0.781 H4 C8 #8 H5 5 1 5 0 110.145 108.836 1.309 0.019 0.516 C8 O9 #9 C10 1 6 3 0 108.686 108.055 0.631 0.008 0.923 N1 C10 #10 O9 10 3 6 0 109.985 112.187 -2.202 0.152 1.405 N1 C10 #10 O11 10 3 7 0 130.080 127.152 2.928 0.167 0.907 O9 C10 #10 O11 6 3 7 0 119.935 124.425 -4.490 0.527 1.155 TOTAL ANGLE STRAIN ENERGY = 20.9246 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C7 2 10 2 0 124.503 11.625 0.025 0.216 0.300 C7 N1 #1 C2 2 10 2 0 124.503 11.625 0.023 0.206 0.300 C2 N1 #1 C10 2 10 3 0 125.867 5.164 0.025 0.096 0.300 C10 N1 #1 C2 3 10 2 0 125.867 5.164 0.029 0.111 0.300 C7 N1 #1 C10 2 10 3 0 109.629 -11.074 0.023 -0.196 0.300 C10 N1 #1 C7 3 10 2 0 109.629 -11.074 0.029 -0.238 0.300 N1 C2 #2 C3 10 2 2 0 129.718 8.890 0.025 0.165 0.300 C3 C2 #2 N1 2 2 10 0 129.718 8.890 0.010 0.065 0.300 N1 C2 #2 CL12 10 2 12 0 116.718 3.995 0.025 0.074 0.300 CL12 C2 #2 N1 12 2 10 0 116.718 3.995 0.031 0.154 0.500 C3 C2 #2 CL12 2 2 12 0 113.565 -6.567 0.010 -0.048 0.300 CL12 C2 #2 C3 12 2 2 0 113.565 -6.567 0.031 -0.254 0.500 C2 C3 #3 C4 2 2 2 1 130.807 9.257 0.010 0.049 0.219 C4 C3 #3 C2 2 2 2 1 130.807 9.257 0.003 0.018 0.250 C2 C3 #3 H1 2 2 5 0 117.517 -3.487 0.010 -0.017 0.207 H1 C3 #3 C2 5 2 2 0 117.517 -3.487 0.009 -0.013 0.157 C4 C3 #3 H1 2 2 5 1 111.676 -6.766 0.003 -0.014 0.267 H1 C3 #3 C4 5 2 2 1 111.676 -6.766 0.009 -0.025 0.159 C3 C4 #4 C5 2 2 2 1 127.056 5.506 0.003 0.011 0.250 C5 C4 #4 C3 2 2 2 1 127.056 5.506 0.000 -0.001 0.219 C3 C4 #4 H2 2 2 5 1 115.002 -3.440 0.003 -0.007 0.267 H2 C4 #4 C3 5 2 2 1 115.002 -3.440 0.007 -0.010 0.159 C5 C4 #4 H2 2 2 5 0 117.942 -3.062 0.000 0.001 0.207 H2 C4 #4 C5 5 2 2 0 117.942 -3.062 0.007 -0.009 0.157 C4 C5 #5 C6 2 2 2 1 127.265 5.715 0.000 -0.001 0.219 C6 C5 #5 C4 2 2 2 1 127.265 5.715 0.009 0.033 0.250 C4 C5 #5 H3 2 2 5 0 116.628 -4.376 0.000 0.001 0.207 H3 C5 #5 C4 5 2 2 0 116.628 -4.376 0.007 -0.012 0.157 C6 C5 #5 H3 2 2 5 1 116.107 -2.335 0.009 -0.014 0.267 H3 C5 #5 C6 5 2 2 1 116.107 -2.335 0.007 -0.007 0.159 C5 C6 #6 C7 2 2 2 1 128.459 6.909 0.009 0.040 0.250 C7 C6 #6 C5 2 2 2 1 128.459 6.909 0.013 0.049 0.219 C5 C6 #6 CL13 2 2 12 1 112.502 -5.024 0.009 -0.035 0.300 CL13 C6 #6 C5 12 2 2 1 112.502 -5.024 0.038 -0.240 0.500 C7 C6 #6 CL13 2 2 12 0 119.039 -1.093 0.013 -0.011 0.300 CL13 C6 #6 C7 12 2 2 0 119.039 -1.093 0.038 -0.052 0.500 N1 C7 #7 C6 10 2 2 0 132.192 11.364 0.023 0.201 0.300 C6 C7 #7 N1 2 2 10 0 132.192 11.364 0.013 0.111 0.300 N1 C7 #7 C8 10 2 1 0 105.831 -10.876 0.023 -0.192 0.300 C8 C7 #7 N1 1 2 10 0 105.831 -10.876 0.017 -0.141 0.300 C6 C7 #7 C8 2 2 1 0 121.977 -0.164 0.013 -0.001 0.207 C8 C7 #7 C6 1 2 2 0 121.977 -0.164 0.017 -0.001 0.203 C7 C8 #8 O9 2 1 6 0 105.869 -2.830 0.017 -0.022 0.183 O9 C8 #8 C7 6 1 2 0 105.869 -2.830 0.003 -0.009 0.387 C7 C8 #8 H4 2 1 5 0 112.276 1.984 0.017 0.020 0.234 H4 C8 #8 C7 5 1 2 0 112.276 1.984 0.002 0.001 0.088 C7 C8 #8 H5 2 1 5 0 112.270 1.978 0.017 0.020 0.234 H5 C8 #8 C7 5 1 2 0 112.270 1.978 0.002 0.001 0.088 O9 C8 #8 H4 6 1 5 0 108.008 -0.569 0.003 -0.002 0.436 H4 C8 #8 O9 5 1 6 0 108.008 -0.569 0.002 0.000 0.013 O9 C8 #8 H5 6 1 5 0 108.006 -0.571 0.003 -0.002 0.436 H5 C8 #8 O9 5 1 6 0 108.006 -0.571 0.002 0.000 0.013 H4 C8 #8 H5 5 1 5 0 110.145 1.309 0.002 0.001 0.115 H5 C8 #8 H4 5 1 5 0 110.145 1.309 0.002 0.001 0.115 C8 O9 #9 C10 1 6 3 0 108.686 0.631 0.003 -0.001 -0.153 C10 O9 #9 C8 3 6 1 0 108.686 0.631 0.014 0.006 0.252 N1 C10 #10 O9 10 3 6 0 109.985 -2.202 0.029 -0.047 0.300 O9 C10 #10 N1 6 3 10 0 109.985 -2.202 0.014 -0.023 0.300 N1 C10 #10 O11 10 3 7 0 130.080 2.928 0.029 0.074 0.353 O11 C10 #10 N1 7 3 10 0 130.080 2.928 -0.001 -0.007 0.771 O9 C10 #10 O11 6 3 7 0 119.935 -4.490 0.014 -0.078 0.494 O11 C10 #10 O9 7 3 6 0 119.935 -4.490 -0.001 0.008 0.578 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0017 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C7 C10 #10 2 10 2 3 0.000 0.000 -0.020 C2 N1 C10 C7 #7 2 10 3 2 0.000 0.000 -0.020 C7 N1 C10 C2 #2 2 10 3 2 0.000 0.000 -0.020 N1 C2 C3 CL12 #12 10 2 2 12 0.000 0.000 0.020 N1 C2 CL12 C3 #3 10 2 12 2 0.000 0.000 0.020 C3 C2 CL12 N1 #1 2 2 12 10 0.000 0.000 0.020 C2 C3 C4 H1 #14 2 2 2 5 0.000 0.000 0.013 C2 C3 H1 C4 #4 2 2 5 2 0.000 0.000 0.013 C4 C3 H1 C2 #2 2 2 5 2 0.000 0.000 0.013 C3 C4 C5 H2 #15 2 2 2 5 0.000 0.000 0.013 C3 C4 H2 C5 #5 2 2 5 2 0.000 0.000 0.013 C5 C4 H2 C3 #3 2 2 5 2 0.000 0.000 0.013 C4 C5 C6 H3 #16 2 2 2 5 0.000 0.000 0.013 C4 C5 H3 C6 #6 2 2 5 2 0.000 0.000 0.013 C6 C5 H3 C4 #4 2 2 5 2 0.000 0.000 0.013 C5 C6 C7 CL13 #13 2 2 2 12 0.000 0.000 0.020 C5 C6 CL13 C7 #7 2 2 12 2 0.000 0.000 0.020 C7 C6 CL13 C5 #5 2 2 12 2 0.000 0.000 0.020 N1 C7 C6 C8 #8 10 2 2 1 0.000 0.000 0.020 N1 C7 C8 C6 #6 10 2 1 2 0.000 0.000 0.020 C6 C7 C8 N1 #1 2 2 1 10 0.000 0.000 0.020 N1 C10 O9 O11 #11 10 3 6 7 0.000 0.000 0.130 N1 C10 O11 O9 #9 10 3 7 6 0.000 0.000 0.130 O9 C10 O11 N1 #1 6 3 7 10 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 C4 10 2 2 2 0 -0.006 0.000 0.000 12.000 0.000 N1 C2 #2 C3 #3 H1 10 2 2 5 0 -179.995 0.000 0.000 12.000 0.000 N1 C7 #7 C6 #6 C5 10 2 2 2 0 -0.001 0.000 0.000 12.000 0.000 N1 C7 #7 C6 #6 CL13 10 2 2 12 0 -179.998 0.000 0.000 12.000 0.000 N1 C7 #7 C8 #8 O9 10 2 1 6 5 -0.002 0.000 0.000 0.000 0.000 N1 C7 #7 C8 #8 H4 10 2 1 5 0 117.628 0.000 0.000 0.000 0.000 N1 C7 #7 C8 #8 H5 10 2 1 5 0 -117.627 0.000 0.000 0.000 0.000 N1 C10 #10 O9 #9 C8 10 3 6 1 5 0.003 0.000 0.000 3.600 0.000 C2 N1 #1 C7 #7 C6 2 10 2 2 0 0.000 0.000 0.000 6.000 0.000 C2 N1 #1 C7 #7 C8 2 10 2 1 0 -179.998 0.000 0.000 6.000 0.000 C2 N1 #1 C10 #10 O9 2 10 3 6 0 179.998 0.000 0.000 6.000 0.000 C2 N1 #1 C10 #10 O11 2 10 3 7 0 0.002 0.000 0.000 6.000 0.000 C2 C3 #3 C4 #4 C5 2 2 2 2 1 0.008 0.971 0.094 1.621 0.877 C2 C3 #3 C4 #4 H2 2 2 2 5 1 -179.998 0.000 0.317 1.421 -0.870 C3 C2 #2 N1 #1 C7 2 2 10 2 0 0.002 0.000 0.000 6.000 0.000 C3 C2 #2 N1 #1 C10 2 2 10 3 0 -180.000 0.000 0.000 6.000 0.000 C3 C4 #4 C5 #5 C6 2 2 2 2 0 -0.007 0.000 0.000 12.000 0.000 C3 C4 #4 C5 #5 H3 2 2 2 5 0 179.998 0.000 0.000 12.000 0.000 C4 C3 #3 C2 #2 CL12 2 2 2 12 0 179.997 0.000 0.000 12.000 0.000 C4 C5 #5 C6 #6 C7 2 2 2 2 1 0.004 0.971 0.094 1.621 0.877 C4 C5 #5 C6 #6 CL13 2 2 2 12 1 -179.999 0.000 0.000 1.800 0.000 C5 C4 #4 C3 #3 H1 2 2 2 5 1 179.998 0.000 0.317 1.421 -0.870 C5 C6 #6 C7 #7 C8 2 2 2 1 0 179.997 0.000 0.000 12.000 0.000 C6 C5 #5 C4 #4 H2 2 2 2 5 0 179.999 0.000 0.000 12.000 0.000 C6 C7 #7 N1 #1 C10 2 2 10 3 0 -179.999 0.000 0.000 6.000 0.000 C6 C7 #7 C8 #8 O9 2 2 1 6 0 180.000 0.000 0.425 0.168 -0.875 C6 C7 #7 C8 #8 H4 2 2 1 5 0 -62.370 0.043 0.501 -0.410 -0.535 C6 C7 #7 C8 #8 H5 2 2 1 5 0 62.375 0.043 0.501 -0.410 -0.535 C7 N1 #1 C2 #2 CL12 2 10 2 12 0 180.000 0.000 0.000 6.000 0.000 C7 N1 #1 C10 #10 O9 2 10 3 6 0 -0.004 0.000 0.000 6.000 0.000 C7 N1 #1 C10 #10 O11 2 10 3 7 0 -179.999 0.000 0.000 6.000 0.000 C7 C6 #6 C5 #5 H3 2 2 2 5 1 179.999 0.000 0.317 1.421 -0.870 C7 C8 #8 O9 #9 C10 2 1 6 3 5 0.000 0.400 0.000 -0.200 0.400 C8 C7 #7 N1 #1 C10 1 2 10 3 5 0.003 0.000 0.000 6.000 0.000 C8 C7 #7 C6 #6 CL13 1 2 2 12 0 0.000 0.000 0.000 12.000 0.000 C8 O9 #9 C10 #10 O11 1 6 3 7 0 179.999 0.000 0.682 7.184 -0.935 C10 N1 #1 C2 #2 CL12 3 10 2 12 0 -0.002 0.000 0.000 6.000 0.000 C10 O9 #9 C8 #8 H4 3 6 1 5 0 -120.451 -0.163 0.572 0.000 -0.304 C10 O9 #9 C8 #8 H5 3 6 1 5 0 120.442 -0.163 0.572 0.000 -0.304 CL12 C2 #2 C3 #3 H1 12 2 2 5 0 0.007 0.000 0.000 12.000 0.000 CL13 C6 #6 C5 #5 H3 12 2 2 5 1 -0.004 0.000 0.000 1.800 0.000 H1 C3 #3 C4 #4 H2 5 2 2 5 1 -0.008 -0.406 -0.406 1.767 0.000 H2 C4 #4 C5 #5 H3 5 2 2 5 0 0.004 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.6958 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -9.311 19.052 41.757 -22.705 -28.364 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 3.165 0.601 1.278 -0.677 3.230 4.055 0.068 C5 #5 N1 #1 3.173 0.579 1.245 -0.666 3.222 4.055 0.068 C5 #5 C2 #2 3.114 1.200 2.131 -0.930 -2.940 4.193 0.068 C6 #6 C2 #2 3.078 1.385 2.387 -1.001 2.775 4.193 0.068 C6 #6 C3 #3 3.068 1.446 2.470 -1.024 -1.678 4.193 0.068 C7 #7 C3 #3 3.031 1.667 2.771 -1.105 0.354 4.193 0.068 C7 #7 C4 #4 3.083 1.359 2.351 -0.991 0.348 4.193 0.068 C8 #8 C2 #2 3.652 -0.011 0.260 -0.272 7.005 4.075 0.067 C8 #8 C3 #3 4.465 -0.053 0.020 -0.073 -4.614 4.075 0.067 C8 #8 C4 #4 4.576 -0.047 0.015 -0.062 -4.503 4.075 0.067 C8 #8 C5 #5 3.868 -0.058 0.128 -0.187 -3.987 4.075 0.067 O9 #9 C2 #2 3.603 -0.033 0.190 -0.223 -7.300 3.936 0.063 O9 #9 C6 #6 3.614 -0.036 0.183 -0.219 -4.092 3.936 0.063 C10 #10 C3 #3 3.751 -0.036 0.201 -0.237 -7.665 4.095 0.067 C10 #10 C4 #4 4.561 -0.050 0.016 -0.066 -8.426 4.095 0.067 C10 #10 C5 #5 4.507 -0.052 0.019 -0.071 -8.525 4.095 0.067 C10 #10 C6 #6 3.601 0.020 0.329 -0.309 7.450 4.095 0.067 O11 #11 C2 #2 3.002 0.703 1.384 -0.681 -11.582 3.916 0.061 O11 #11 C3 #3 4.345 -0.046 0.016 -0.062 6.461 3.916 0.061 O11 #11 C7 #7 3.468 0.006 0.274 -0.268 1.178 3.916 0.061 O11 #11 C8 #8 3.421 -0.033 0.208 -0.241 -17.104 3.747 0.067 CL12 #12 C4 #4 4.014 -0.132 0.204 -0.335 1.287 4.142 0.136 CL12 #12 C5 #5 4.819 -0.082 0.019 -0.101 1.432 4.142 0.136 CL12 #12 C6 #6 4.810 -0.083 0.019 -0.102 -1.339 4.142 0.136 CL12 #12 C7 #7 4.009 -0.131 0.207 -0.338 0.251 4.142 0.136 CL12 #12 O9 #9 4.384 -0.090 0.026 -0.115 4.508 3.866 0.132 CL12 #12 C10 #10 3.024 2.171 3.947 -1.776 -8.849 4.038 0.136 CL12 #12 O11 #11 2.799 2.902 4.901 -2.000 9.300 3.845 0.128 CL13 #13 N1 #1 4.046 -0.138 0.119 -0.257 2.367 3.995 0.139 CL13 #13 C2 #2 4.818 -0.082 0.019 -0.101 -2.378 4.142 0.136 CL13 #13 C3 #3 4.788 -0.085 0.020 -0.105 1.441 4.142 0.136 CL13 #13 C4 #4 3.966 -0.126 0.237 -0.362 1.302 4.142 0.136 CL13 #13 C8 #8 3.005 2.188 3.968 -1.780 -4.773 4.017 0.136 CL13 #13 O9 #9 4.408 -0.088 0.024 -0.111 4.484 3.866 0.132 CL13 #13 C10 #10 4.863 -0.068 0.012 -0.080 -7.381 4.038 0.136 H1 #14 N1 #1 3.408 -0.027 0.052 -0.080 -3.003 3.563 0.030 H1 #14 C5 #5 3.360 0.002 0.111 -0.108 -1.644 3.793 0.025 H1 #14 CL12 #12 2.625 1.664 2.650 -0.986 -1.955 3.713 0.053 H2 #15 C2 #2 3.420 -0.007 0.089 -0.096 2.681 3.793 0.025 H2 #15 C6 #6 3.437 -0.009 0.084 -0.093 1.500 3.793 0.025 H2 #15 H1 #14 2.297 0.219 0.447 -0.228 2.387 2.970 0.022 H3 #16 C3 #3 3.420 -0.007 0.089 -0.097 -1.615 3.793 0.025 H3 #16 C7 #7 3.425 -0.008 0.088 -0.096 -0.314 3.793 0.025 H3 #16 CL13 #13 2.671 1.369 2.253 -0.884 -1.922 3.713 0.053 H3 #16 H2 #15 2.332 0.174 0.381 -0.207 2.352 2.970 0.022 H4 #17 N1 #1 3.051 0.037 0.200 -0.163 0.000 3.563 0.030 H4 #17 C6 #6 2.856 0.363 0.672 -0.309 0.000 3.793 0.025 H4 #17 C10 #10 2.994 0.093 0.285 -0.193 0.000 3.633 0.027 H4 #17 CL13 #13 2.973 0.307 0.752 -0.445 0.000 3.713 0.053 H5 #18 N1 #1 3.051 0.037 0.200 -0.163 0.000 3.563 0.030 H5 #18 C6 #6 2.856 0.363 0.672 -0.309 0.000 3.793 0.025 H5 #18 C10 #10 2.994 0.093 0.285 -0.193 0.000 3.633 0.027 H5 #18 CL13 #13 2.973 0.307 0.752 -0.445 0.000 3.713 0.053 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2',3'-DIDEHYDRO-2',3'-DIDEOXYADENOSINE 981051410 New Structure Name/Conformational Index: DHOADS01 RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 15 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 16 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 C5A C3 #3 C5B C4 #4 CB C5 #5 C5A C6 #6 CR C7 #7 C=C C8 #8 C=C C9 #9 CR C10 #10 CR N1 #11 NPYD N2 #12 NPYD N3 #13 NC=N N4 #14 N5B N5 #15 NPYL O1 #16 OR O2 #17 OR H1 #18 HC H2 #19 HNCN H3 #20 HNCN H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 63 C3 #3 64 C4 #4 37 C5 #5 63 C6 #6 1 C7 #7 2 C8 #8 2 C9 #9 1 C10 #10 1 N1 #11 38 N2 #12 38 N3 #13 40 N4 #14 66 N5 #15 39 O1 #16 6 O2 #17 6 H1 #18 5 H2 #19 28 H3 #20 28 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000 N3 #13 0.000 N4 #14 0.000 N5 #15 0.000 O1 #16 0.000 O2 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.470 C2 #2 0.105 C3 #3 0.227 C4 #4 0.410 C5 #5 0.037 C6 #6 0.674 C7 #7 -0.288 C8 #8 -0.288 C9 #9 0.418 C10 #10 0.280 N1 #11 -0.620 N2 #12 -0.567 N3 #13 -0.900 N4 #14 -0.565 N5 #15 0.048 O1 #16 -0.560 O2 #17 -0.680 H1 #18 0.150 H2 #19 0.400 H3 #20 0.400 H4 #21 0.150 H5 #22 0.000 H6 #23 0.150 H7 #24 0.150 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 37.43736 Bond Stretching 1.89386 Angle Bending 10.49361 Out-of-Plane Bending 0.42070 Stretch-Bend -0.02483 Bond Torsion Rotatable Bonds 3.15385 Ring Bonds -0.91289 Total Torsion 2.24096 Nonbonded vdW Repulsion 42.55238 vdW Attraction -24.93517 Net vdW 17.61721 Electrostatic 4.79585 RMS gradient = 3.30E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #11 37 38 0 1.351 1.333 0.018 0.129 5.737 C1 #1 N2 #12 37 38 0 1.349 1.333 0.016 0.106 5.737 C1 #1 H1 #18 37 5 0 1.087 1.084 0.003 0.003 5.306 C2 #2 C3 #3 63 64 0 1.385 1.377 0.008 0.036 7.118 C2 #2 N2 #12 63 38 0 1.343 1.330 0.013 0.093 7.299 C2 #2 N5 #15 63 39 0 1.369 1.364 0.005 0.010 6.301 C3 #3 C4 #4 64 37 0 1.405 1.379 0.026 0.282 6.161 C3 #3 N4 #14 64 66 0 1.380 1.369 0.011 0.040 4.456 C4 #4 N1 #11 37 38 0 1.353 1.333 0.020 0.155 5.737 C4 #4 N3 #13 37 40 0 1.389 1.398 -0.009 0.039 6.168 C5 #5 N4 #14 63 66 0 1.318 1.313 0.005 0.012 8.326 C5 #5 N5 #15 63 39 0 1.369 1.364 0.005 0.013 6.301 C5 #5 H4 #21 63 5 0 1.083 1.080 0.003 0.003 5.531 C6 #6 C7 #7 1 2 0 1.488 1.482 0.006 0.011 4.539 C6 #6 N5 #15 1 39 0 1.451 1.445 0.006 0.015 6.114 C6 #6 O1 #16 1 6 0 1.448 1.418 0.030 0.306 5.047 C6 #6 H5 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #7 C8 #8 2 2 0 1.332 1.333 -0.001 0.001 9.505 C7 #7 H6 #23 2 5 0 1.081 1.083 -0.002 0.002 5.170 C8 #8 C9 #9 2 1 0 1.486 1.482 0.004 0.005 4.539 C8 #8 H7 #24 2 5 0 1.081 1.083 -0.002 0.002 5.170 C9 #9 C10 #10 1 1 0 1.531 1.508 0.023 0.161 4.258 C9 #9 O1 #16 1 6 0 1.452 1.418 0.034 0.384 5.047 C9 #9 H8 #25 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #10 O2 #17 1 6 0 1.428 1.418 0.010 0.037 5.047 C10 #10 H9 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #10 H10 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 N3 #13 H2 #19 40 28 0 1.011 1.018 -0.007 0.024 6.576 N3 #13 H3 #20 40 28 0 1.014 1.018 -0.004 0.008 6.576 O2 #17 H11 #28 6 21 0 0.976 0.972 0.004 0.011 7.794 TOTAL BOND STRAIN ENERGY = 1.8939 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 N2 38 37 38 0 128.464 128.938 -0.474 0.004 0.725 N1 C1 #1 H1 38 37 5 0 115.613 115.588 0.025 0.000 0.693 N2 C1 #1 H1 38 37 5 0 115.923 115.588 0.335 0.002 0.693 C3 C2 #2 N2 64 63 38 0 127.329 126.513 0.816 0.013 0.910 C3 C2 #2 N5 64 63 39 0 104.904 107.255 -2.351 0.100 0.813 N2 C2 #2 N5 38 63 39 0 127.766 124.814 2.952 0.191 1.022 C2 C3 #3 C4 63 64 37 0 116.620 117.966 -1.346 0.036 0.906 C2 C3 #3 N4 63 64 66 0 110.822 111.621 -0.799 0.015 1.038 C4 C3 #3 N4 37 64 66 0 132.553 130.337 2.216 0.090 0.845 C3 C4 #4 N1 64 37 38 0 118.520 116.605 1.915 0.085 1.070 C3 C4 #4 N3 64 37 40 0 123.220 123.541 -0.321 0.002 0.931 N1 C4 #4 N3 38 37 40 0 118.251 123.755 -5.504 0.706 1.024 N4 C5 #5 N5 66 63 39 0 112.047 110.865 1.182 0.031 1.012 N4 C5 #5 H4 66 63 5 0 125.295 125.134 0.161 0.000 0.643 N5 C5 #5 H4 39 63 5 0 122.659 121.127 1.532 0.031 0.617 C7 C6 #6 N5 2 1 39 0 112.811 109.513 3.298 0.262 1.124 C7 C6 #6 O1 2 1 6 0 105.151 108.699 -3.548 0.304 1.074 C7 C6 #6 H5 2 1 5 0 112.181 110.292 1.889 0.049 0.632 N5 C6 #6 O1 39 1 6 0 109.586 106.464 3.122 0.310 1.485 N5 C6 #6 H5 39 1 5 0 108.644 106.299 2.345 0.096 0.811 O1 C6 #6 H5 6 1 5 0 108.323 108.577 -0.254 0.001 0.781 C6 C7 #7 C8 1 2 2 0 110.242 122.141 -11.899 2.259 0.672 C6 C7 #7 H6 1 2 5 0 123.943 120.108 3.835 0.140 0.446 C8 C7 #7 H6 2 2 5 0 125.792 121.004 4.788 0.260 0.535 C7 C8 #8 C9 2 2 1 0 109.809 122.141 -12.332 2.433 0.672 C7 C8 #8 H7 2 2 5 0 125.569 121.004 4.565 0.237 0.535 C9 C8 #8 H7 1 2 5 0 124.592 120.108 4.484 0.190 0.446 C8 C9 #9 C10 2 1 1 0 114.066 109.445 4.621 0.333 0.736 C8 C9 #9 O1 2 1 6 0 105.361 108.699 -3.338 0.268 1.074 C8 C9 #9 H8 2 1 5 0 111.154 110.292 0.862 0.010 0.632 C10 C9 #9 O1 1 1 6 0 108.238 108.133 0.105 0.000 0.992 C10 C9 #9 H8 1 1 5 0 110.391 110.549 -0.158 0.000 0.636 O1 C9 #9 H8 6 1 5 0 107.244 108.577 -1.333 0.031 0.781 C9 C10 #10 O2 1 1 6 0 110.098 108.133 1.965 0.083 0.992 C9 C10 #10 H9 1 1 5 0 111.342 110.549 0.793 0.009 0.636 C9 C10 #10 H10 1 1 5 0 111.238 110.549 0.689 0.007 0.636 O2 C10 #10 H9 6 1 5 0 107.274 108.577 -1.303 0.029 0.781 O2 C10 #10 H10 6 1 5 0 108.077 108.577 -0.500 0.004 0.781 H9 C10 #10 H10 5 1 5 0 108.672 108.836 -0.164 0.000 0.516 C1 N1 #11 C4 37 38 37 0 118.348 115.406 2.942 0.202 1.085 C1 N2 #12 C2 37 38 63 0 110.708 110.181 0.527 0.007 1.230 C4 N3 #13 H2 37 40 28 0 112.338 110.288 2.050 0.060 0.662 C4 N3 #13 H3 37 40 28 0 113.490 110.288 3.202 0.145 0.662 H2 N3 #13 H3 28 40 28 0 117.978 109.160 8.818 0.896 0.560 C3 N4 #14 C5 64 66 63 0 104.732 103.779 0.953 0.024 1.206 C2 N5 #15 C5 63 39 63 0 107.488 109.599 -2.111 0.114 1.152 C2 N5 #15 C6 63 39 1 0 124.870 123.380 1.490 0.041 0.854 C5 N5 #15 C6 63 39 1 0 127.638 123.380 4.258 0.329 0.854 C6 O1 #16 C9 1 6 1 0 108.316 106.926 1.390 0.050 1.197 C10 O2 #17 H11 1 6 21 0 106.185 106.503 -0.318 0.002 0.793 TOTAL ANGLE STRAIN ENERGY = 10.4936 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 N2 38 37 38 0 128.464 -0.474 0.018 0.011 -0.516 N2 C1 #1 N1 38 37 38 0 128.464 -0.474 0.016 0.010 -0.516 N1 C1 #1 H1 38 37 5 0 115.613 0.025 0.018 0.000 0.389 H1 C1 #1 N1 5 37 38 0 115.613 0.025 0.003 0.000 0.267 N2 C1 #1 H1 38 37 5 0 115.923 0.335 0.016 0.005 0.389 H1 C1 #1 N2 5 37 38 0 115.923 0.335 0.003 0.001 0.267 C3 C2 #2 N2 64 63 38 0 127.329 0.816 0.008 0.005 0.300 N2 C2 #2 C3 38 63 64 0 127.329 0.816 0.013 0.008 0.300 C3 C2 #2 N5 64 63 39 0 104.904 -2.351 0.008 -0.020 0.409 N5 C2 #2 C3 39 63 64 0 104.904 -2.351 0.005 -0.012 0.422 N2 C2 #2 N5 38 63 39 0 127.766 2.952 0.013 0.030 0.300 N5 C2 #2 N2 39 63 38 0 127.766 2.952 0.005 0.011 0.300 C2 C3 #3 C4 63 64 37 0 116.620 -1.346 0.008 -0.008 0.299 C4 C3 #3 C2 37 64 63 0 116.620 -1.346 0.026 -0.005 0.059 C2 C3 #3 N4 63 64 66 0 110.822 -0.799 0.008 -0.003 0.171 N4 C3 #3 C2 66 64 63 0 110.822 -0.799 0.011 -0.002 0.078 C4 C3 #3 N4 37 64 66 0 132.553 2.216 0.026 0.043 0.300 N4 C3 #3 C4 66 64 37 0 132.553 2.216 0.011 0.019 0.300 C3 C4 #4 N1 64 37 38 0 118.520 1.915 0.026 0.037 0.300 N1 C4 #4 C3 38 37 64 0 118.520 1.915 0.020 0.028 0.300 C3 C4 #4 N3 64 37 40 0 123.220 -0.321 0.026 -0.006 0.300 N3 C4 #4 C3 40 37 64 0 123.220 -0.321 -0.009 0.002 0.300 N1 C4 #4 N3 38 37 40 0 118.251 -5.504 0.020 -0.082 0.300 N3 C4 #4 N1 40 37 38 0 118.251 -5.504 -0.009 0.039 0.300 N4 C5 #5 N5 66 63 39 0 112.047 1.182 0.005 0.007 0.525 N5 C5 #5 N4 39 63 66 0 112.047 1.182 0.005 0.007 0.436 N4 C5 #5 H4 66 63 5 0 125.295 0.161 0.005 0.001 0.464 H4 C5 #5 N4 5 63 66 0 125.295 0.161 0.003 0.000 0.110 N5 C5 #5 H4 39 63 5 0 122.659 1.532 0.005 0.014 0.654 H4 C5 #5 N5 5 63 39 0 122.659 1.532 0.003 0.000 0.009 C7 C6 #6 N5 2 1 39 0 112.811 3.298 0.006 0.014 0.300 N5 C6 #6 C7 39 1 2 0 112.811 3.298 0.006 0.015 0.300 C7 C6 #6 O1 2 1 6 0 105.151 -3.548 0.006 -0.009 0.183 O1 C6 #6 C7 6 1 2 0 105.151 -3.548 0.030 -0.103 0.387 C7 C6 #6 H5 2 1 5 0 112.181 1.889 0.006 0.006 0.234 H5 C6 #6 C7 5 1 2 0 112.181 1.889 0.002 0.001 0.088 N5 C6 #6 O1 39 1 6 0 109.586 3.122 0.006 0.014 0.300 O1 C6 #6 N5 6 1 39 0 109.586 3.122 0.030 0.070 0.300 N5 C6 #6 H5 39 1 5 0 108.644 2.345 0.006 0.021 0.607 H5 C6 #6 N5 5 1 39 0 108.644 2.345 0.002 0.001 0.092 O1 C6 #6 H5 6 1 5 0 108.323 -0.254 0.030 -0.008 0.436 H5 C6 #6 O1 5 1 6 0 108.323 -0.254 0.002 0.000 0.013 C6 C7 #7 C8 1 2 2 0 110.242 -11.899 0.006 -0.035 0.203 C8 C7 #7 C6 2 2 1 0 110.242 -11.899 -0.001 0.005 0.207 C6 C7 #7 H6 1 2 5 0 123.943 3.835 0.006 0.012 0.215 H6 C7 #7 C6 5 2 1 0 123.943 3.835 -0.002 -0.003 0.128 C8 C7 #7 H6 2 2 5 0 125.792 4.788 -0.001 -0.002 0.207 H6 C7 #7 C8 5 2 2 0 125.792 4.788 -0.002 -0.004 0.157 C7 C8 #8 C9 2 2 1 0 109.809 -12.332 -0.001 0.006 0.207 C9 C8 #8 C7 1 2 2 0 109.809 -12.332 0.004 -0.025 0.203 C7 C8 #8 H7 2 2 5 0 125.569 4.565 -0.001 -0.002 0.207 H7 C8 #8 C7 5 2 2 0 125.569 4.565 -0.002 -0.004 0.157 C9 C8 #8 H7 1 2 5 0 124.592 4.484 0.004 0.010 0.215 H7 C8 #8 C9 5 2 1 0 124.592 4.484 -0.002 -0.003 0.128 C8 C9 #9 C10 2 1 1 0 114.066 4.621 0.004 0.009 0.197 C10 C9 #9 C8 1 1 2 0 114.066 4.621 0.023 0.037 0.136 C8 C9 #9 O1 2 1 6 0 105.361 -3.338 0.004 -0.006 0.183 O1 C9 #9 C8 6 1 2 0 105.361 -3.338 0.034 -0.109 0.387 C8 C9 #9 H8 2 1 5 0 111.154 0.862 0.004 0.002 0.234 H8 C9 #9 C8 5 1 2 0 111.154 0.862 0.003 0.001 0.088 C10 C9 #9 O1 1 1 6 0 108.238 0.105 0.023 0.001 0.173 O1 C9 #9 C10 6 1 1 0 108.238 0.105 0.034 0.004 0.417 C10 C9 #9 H8 1 1 5 0 110.391 -0.158 0.023 -0.002 0.227 H8 C9 #9 C10 5 1 1 0 110.391 -0.158 0.003 0.000 0.070 O1 C9 #9 H8 6 1 5 0 107.244 -1.333 0.034 -0.049 0.436 H8 C9 #9 O1 5 1 6 0 107.244 -1.333 0.003 0.000 0.013 C9 C10 #10 O2 1 1 6 0 110.098 1.965 0.023 0.020 0.173 O2 C10 #10 C9 6 1 1 0 110.098 1.965 0.010 0.021 0.417 C9 C10 #10 H9 1 1 5 0 111.342 0.793 0.023 0.011 0.227 H9 C10 #10 C9 5 1 1 0 111.342 0.793 0.002 0.000 0.070 C9 C10 #10 H10 1 1 5 0 111.238 0.689 0.023 0.009 0.227 H10 C10 #10 C9 5 1 1 0 111.238 0.689 0.001 0.000 0.070 O2 C10 #10 H9 6 1 5 0 107.274 -1.303 0.010 -0.015 0.436 H9 C10 #10 O2 5 1 6 0 107.274 -1.303 0.002 0.000 0.013 O2 C10 #10 H10 6 1 5 0 108.077 -0.500 0.010 -0.006 0.436 H10 C10 #10 O2 5 1 6 0 108.077 -0.500 0.001 0.000 0.013 H9 C10 #10 H10 5 1 5 0 108.672 -0.164 0.002 0.000 0.115 H10 C10 #10 H9 5 1 5 0 108.672 -0.164 0.001 0.000 0.115 C1 N1 #11 C4 37 38 37 0 118.348 2.942 0.018 -0.045 -0.342 C4 N1 #11 C1 37 38 37 0 118.348 2.942 0.020 -0.050 -0.342 C1 N2 #12 C2 37 38 63 0 110.708 0.527 0.016 0.006 0.300 C2 N2 #12 C1 63 38 37 0 110.708 0.527 0.013 0.005 0.300 C4 N3 #13 H2 37 40 28 0 112.338 2.050 -0.009 -0.020 0.423 H2 N3 #13 C4 28 40 37 0 112.338 2.050 -0.007 -0.007 0.186 C4 N3 #13 H3 37 40 28 0 113.490 3.202 -0.009 -0.032 0.423 H3 N3 #13 C4 28 40 37 0 113.490 3.202 -0.004 -0.006 0.186 H2 N3 #13 H3 28 40 28 0 117.978 8.818 -0.007 -0.015 0.094 H3 N3 #13 H2 28 40 28 0 117.978 8.818 -0.004 -0.009 0.094 C3 N4 #14 C5 64 66 63 0 104.732 0.953 0.011 -0.005 -0.173 C5 N4 #14 C3 63 66 64 0 104.732 0.953 0.005 0.002 0.213 C2 N5 #15 C5 63 39 63 0 107.488 -2.111 0.005 -0.012 0.469 C5 N5 #15 C2 63 39 63 0 107.488 -2.111 0.005 -0.013 0.469 C2 N5 #15 C6 63 39 1 0 124.870 1.490 0.005 0.009 0.500 C6 N5 #15 C2 1 39 63 0 124.870 1.490 0.006 0.007 0.313 C5 N5 #15 C6 63 39 1 0 127.638 4.258 0.005 0.029 0.500 C6 N5 #15 C5 1 39 63 0 127.638 4.258 0.006 0.020 0.313 C6 O1 #16 C9 1 6 1 0 108.316 1.390 0.030 0.032 0.309 C9 O1 #16 C6 1 6 1 0 108.316 1.390 0.034 0.036 0.309 C10 O2 #17 H11 1 6 21 0 106.185 -0.318 0.010 -0.002 0.256 H11 O2 #17 C10 21 6 1 0 106.185 -0.318 0.004 -0.001 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0248 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N2 H1 #18 38 37 38 5 0.150 0.000 0.084 N1 C1 H1 N2 #12 38 37 5 38 -0.130 0.000 0.084 N2 C1 H1 N1 #11 38 37 5 38 0.130 0.000 0.084 C3 C2 N2 N5 #15 64 63 38 39 -0.384 0.000 0.050 C3 C2 N5 N2 #12 64 63 39 38 0.316 0.000 0.050 N2 C2 N5 C3 #3 38 63 39 64 -0.386 0.000 0.050 C2 C3 C4 N4 #14 63 64 37 66 0.681 0.000 0.040 C2 C3 N4 C4 #4 63 64 66 37 -0.652 0.000 0.040 C4 C3 N4 C2 #2 37 64 66 63 0.827 0.001 0.040 C3 C4 N1 N3 #13 64 37 38 40 0.901 0.001 0.035 C3 C4 N3 N1 #11 64 37 40 38 -0.946 0.001 0.035 N1 C4 N3 C3 #3 38 37 40 64 0.898 0.001 0.035 N4 C5 N5 H4 #21 66 63 39 5 0.000 0.000 0.068 N4 C5 H4 N5 #15 66 63 5 39 0.000 0.000 0.068 N5 C5 H4 N4 #14 39 63 5 66 0.000 0.000 0.068 C6 C7 C8 H6 #23 1 2 2 5 -1.387 0.001 0.013 C6 C7 H6 C8 #8 1 2 5 2 1.569 0.001 0.013 C8 C7 H6 C6 #6 2 2 5 1 -1.605 0.001 0.013 C7 C8 C9 H7 #24 2 2 1 5 -1.553 0.001 0.013 C7 C8 H7 C9 #9 2 2 5 1 1.797 0.001 0.013 C9 C8 H7 C7 #7 1 2 5 2 -1.775 0.001 0.013 C4 N3 H2 H3 #20 37 40 28 28 38.700 0.131 0.004 C4 N3 H3 H2 #19 37 40 28 28 -39.093 0.134 0.004 H2 N3 H3 C4 #4 28 40 28 37 40.909 0.147 0.004 C2 N5 C5 C6 #6 63 39 63 1 0.518 0.000 0.012 C2 N5 C6 C5 #5 63 39 1 63 -0.602 0.000 0.012 C5 N5 C6 C2 #2 63 39 1 63 0.624 0.000 0.012 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4207 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #11 C4 #4 C3 37 38 37 64 0 1.330 0.004 0.000 7.000 0.000 C1 N1 #11 C4 #4 N3 37 38 37 40 0 -179.692 0.000 0.000 7.000 0.000 C1 N2 #12 C2 #2 C3 37 38 63 64 0 -0.061 0.000 0.000 7.000 0.000 C1 N2 #12 C2 #2 N5 37 38 63 39 0 -179.576 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 N1 63 64 37 38 0 -1.119 0.003 0.000 7.000 0.000 C2 C3 #3 C4 #4 N3 63 64 37 40 0 179.957 0.000 0.000 7.000 0.000 C2 C3 #3 N4 #14 C5 63 64 66 63 0 -0.822 0.001 0.000 7.000 0.000 C2 N2 #12 C1 #1 N1 63 38 37 38 0 0.293 0.000 0.000 7.000 0.000 C2 N2 #12 C1 #1 H1 63 38 37 5 0 -179.873 0.000 0.000 7.000 0.000 C2 N5 #15 C5 #5 N4 63 39 63 66 0 0.002 0.000 0.000 4.000 0.000 C2 N5 #15 C5 #5 H4 63 39 63 5 0 179.961 0.000 0.000 4.000 0.000 C2 N5 #15 C6 #6 C7 63 39 1 2 0 86.145 0.000 0.000 0.000 0.000 C2 N5 #15 C6 #6 O1 63 39 1 6 0 -157.072 0.000 0.000 0.000 0.000 C2 N5 #15 C6 #6 H5 63 39 1 5 0 -38.895 -0.031 0.000 0.000 -0.113 C3 C2 #2 N5 #15 C5 64 63 39 63 0 -0.498 0.000 0.000 4.000 0.000 C3 C2 #2 N5 #15 C6 64 63 39 1 0 -179.867 0.000 0.000 4.000 0.000 C3 C4 #4 N3 #13 H2 64 37 40 28 0 157.006 0.610 0.000 4.000 0.000 C3 C4 #4 N3 #13 H3 64 37 40 28 0 19.986 0.467 0.000 4.000 0.000 C3 N4 #14 C5 #5 N5 64 66 63 39 0 0.496 0.001 0.000 7.000 0.000 C3 N4 #14 C5 #5 H4 64 66 63 5 0 -179.462 0.001 0.000 7.000 0.000 C4 C3 #3 C2 #2 N2 37 64 63 38 0 0.494 0.001 0.000 7.000 0.000 C4 C3 #3 C2 #2 N5 37 64 63 39 0 -179.903 0.000 0.000 7.000 0.000 C4 C3 #3 N4 #14 C5 37 64 66 63 0 -179.937 0.000 0.000 7.000 0.000 C4 N1 #11 C1 #1 N2 37 38 37 38 0 -0.966 0.002 0.000 7.000 0.000 C4 N1 #11 C1 #1 H1 37 38 37 5 0 179.199 0.001 0.000 7.000 0.000 C5 N5 #15 C2 #2 N2 63 39 63 38 0 179.103 0.001 0.000 4.000 0.000 C5 N5 #15 C6 #6 C7 63 39 1 2 0 -93.095 0.000 0.000 0.000 0.000 C5 N5 #15 C6 #6 O1 63 39 1 6 0 23.688 0.000 0.000 0.000 0.000 C5 N5 #15 C6 #6 H5 63 39 1 5 0 141.865 -0.080 0.000 0.000 -0.113 C6 C7 #7 C8 #8 C9 1 2 2 1 5 0.114 0.000 0.000 12.000 0.000 C6 C7 #7 C8 #8 H7 1 2 2 5 0 178.204 0.012 0.000 12.000 0.000 C6 N5 #15 C2 #2 N2 1 39 63 38 0 -0.266 0.000 0.000 4.000 0.000 C6 N5 #15 C5 #5 N4 1 39 63 66 0 179.349 0.001 0.000 4.000 0.000 C6 N5 #15 C5 #5 H4 1 39 63 5 0 -0.693 0.001 0.000 4.000 0.000 C6 O1 #16 C9 #9 C8 1 6 1 2 5 10.385 0.365 0.000 -0.200 0.400 C6 O1 #16 C9 #9 C10 1 6 1 1 0 132.783 0.971 -0.681 0.755 0.755 C6 O1 #16 C9 #9 H8 1 6 1 5 0 -108.113 1.001 0.571 0.319 0.570 C7 C6 #6 O1 #16 C9 2 1 6 1 5 -10.290 0.365 0.000 -0.200 0.400 C7 C8 #8 C9 #9 C10 2 2 1 1 0 -125.072 -0.540 -0.494 0.274 -0.630 C7 C8 #8 C9 #9 O1 2 2 1 6 5 -6.507 -0.631 0.000 0.000 -0.650 C7 C8 #8 C9 #9 H8 2 2 1 5 0 109.338 -0.692 0.501 -0.410 -0.535 C8 C7 #7 C6 #6 N5 2 2 1 39 0 125.718 -0.636 0.000 0.000 -0.650 C8 C7 #7 C6 #6 O1 2 2 1 6 5 6.335 -0.632 0.000 0.000 -0.650 C8 C7 #7 C6 #6 H5 2 2 1 5 0 -111.188 -0.704 0.501 -0.410 -0.535 C8 C9 #9 C10 #10 O2 2 1 1 6 0 179.474 0.000 0.000 0.000 0.300 C8 C9 #9 C10 #10 H9 2 1 1 5 0 60.629 -0.073 0.321 -0.411 0.144 C8 C9 #9 C10 #10 H10 2 1 1 5 0 -60.745 -0.074 0.321 -0.411 0.144 C9 C8 #8 C7 #7 H6 1 2 2 5 0 -178.176 0.012 0.000 12.000 0.000 C9 C10 #10 O2 #17 H11 1 1 6 21 0 -48.679 0.173 0.000 0.270 0.237 C9 O1 #16 C6 #6 N5 1 6 1 39 0 -131.802 0.182 0.000 0.000 0.200 C9 O1 #16 C6 #6 H5 1 6 1 5 0 109.821 1.001 0.571 0.319 0.570 C10 C9 #9 C8 #8 H7 1 1 2 5 0 56.815 0.061 0.075 0.000 0.358 N1 C4 #4 C3 #3 N4 38 37 64 66 0 177.956 0.009 0.000 7.000 0.000 N1 C4 #4 N3 #13 H2 38 37 40 28 0 -21.920 0.557 0.000 4.000 0.000 N1 C4 #4 N3 #13 H3 38 37 40 28 0 -158.940 0.517 0.000 4.000 0.000 N2 C2 #2 C3 #3 N4 38 63 64 66 0 -178.778 0.003 0.000 7.000 0.000 N3 C4 #4 C3 #3 N4 40 37 64 66 0 -0.968 0.002 0.000 7.000 0.000 N4 C3 #3 C2 #2 N5 66 64 63 39 0 0.825 0.001 0.000 7.000 0.000 N5 C6 #6 C7 #7 H6 39 1 2 5 0 -55.954 0.000 0.000 0.000 0.000 O1 C6 #6 C7 #7 H6 6 1 2 5 0 -175.337 0.007 0.000 0.136 0.396 O1 C9 #9 C8 #8 H7 6 1 2 5 0 175.380 0.007 0.000 0.136 0.396 O1 C9 #9 C10 #10 O2 6 1 1 6 0 62.562 1.403 0.408 1.397 0.961 O1 C9 #9 C10 #10 H9 6 1 1 5 0 -56.284 0.236 -0.654 1.072 0.279 O1 C9 #9 C10 #10 H10 6 1 1 5 0 -177.657 0.003 -0.654 1.072 0.279 O2 C10 #10 C9 #9 H8 6 1 1 5 0 -54.533 0.200 -0.654 1.072 0.279 H5 C6 #6 C7 #7 H6 5 1 2 5 0 67.139 -0.549 -0.523 -0.228 0.208 H6 C7 #7 C8 #8 H7 5 2 2 5 0 -0.086 0.000 0.000 12.000 0.000 H7 C8 #8 C9 #9 H8 5 2 1 5 0 -68.776 -0.544 -0.523 -0.228 0.208 H8 C9 #9 C10 #10 H9 5 1 1 5 0 -173.379 -0.008 0.284 -1.386 0.314 H8 C9 #9 C10 #10 H10 5 1 1 5 0 65.248 -0.936 0.284 -1.386 0.314 H9 C10 #10 O2 #17 H11 5 1 6 21 0 72.629 0.172 0.596 -0.276 0.346 H10 C10 #10 O2 #17 H11 5 1 6 21 0 -170.360 0.018 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 2.2410 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.567 17.617 42.552 -24.935 4.796 3.154 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #3 C1 #1 2.666 6.140 8.638 -2.498 9.794 4.193 0.068 C5 #5 C1 #1 4.364 -0.064 0.040 -0.104 1.291 4.193 0.068 C5 #5 C4 #4 3.527 0.142 0.560 -0.418 1.042 4.193 0.068 C6 #6 C1 #1 4.343 -0.058 0.029 -0.088 23.940 4.075 0.067 C6 #6 C3 #3 3.595 0.014 0.315 -0.301 10.461 4.075 0.067 C7 #7 C2 #2 3.291 0.551 1.203 -0.652 -2.264 4.193 0.068 C7 #7 C3 #3 4.369 -0.064 0.040 -0.104 -4.921 4.193 0.068 C7 #7 C5 #5 3.379 0.354 0.904 -0.550 -0.764 4.193 0.068 C8 #8 C2 #2 4.476 -0.059 0.029 -0.088 -2.229 4.193 0.068 C8 #8 C5 #5 4.035 -0.064 0.111 -0.174 -0.855 4.193 0.068 C9 #9 C5 #5 3.868 -0.058 0.128 -0.187 1.294 4.075 0.067 C10 #10 C5 #5 4.158 -0.065 0.051 -0.117 0.806 4.075 0.067 C10 #10 C6 #6 3.523 -0.009 0.271 -0.280 13.150 3.938 0.068 C10 #10 C7 #7 3.479 0.090 0.462 -0.372 -5.695 4.075 0.067 N1 #11 C2 #2 2.672 3.692 5.439 -1.747 -5.979 3.995 0.065 N1 #11 C5 #5 4.444 -0.049 0.016 -0.065 -1.672 3.995 0.065 N2 #12 C4 #4 2.836 1.984 3.181 -1.197 -20.063 3.995 0.065 N2 #12 C5 #5 3.519 0.016 0.315 -0.299 -1.444 3.995 0.065 N2 #12 C6 #6 3.024 0.538 1.190 -0.652 -30.955 3.843 0.069 N2 #12 C7 #7 3.607 -0.021 0.234 -0.254 14.836 3.995 0.065 N3 #13 C1 #1 3.585 0.010 0.313 -0.303 -28.985 4.055 0.068 N3 #13 C2 #2 3.678 -0.027 0.230 -0.257 -6.338 4.055 0.068 N3 #13 C5 #5 4.332 -0.059 0.029 -0.088 -2.490 4.055 0.068 N3 #13 N2 #12 4.223 -0.054 0.019 -0.074 39.654 3.816 0.072 N4 #14 C1 #1 4.022 -0.062 0.051 -0.113 -21.666 3.955 0.063 N4 #14 C6 #6 3.630 -0.062 0.118 -0.180 -25.775 3.795 0.067 N4 #14 C7 #7 4.423 -0.046 0.015 -0.060 12.094 3.955 0.063 N4 #14 N1 #11 3.711 -0.071 0.065 -0.136 23.212 3.680 0.072 N4 #14 N2 #12 3.578 -0.070 0.103 -0.173 22.003 3.680 0.072 N4 #14 N3 #13 3.103 0.240 0.737 -0.496 40.192 3.767 0.070 N5 #15 C1 #1 3.545 0.055 0.408 -0.353 1.550 4.095 0.069 N5 #15 C4 #4 3.500 0.090 0.472 -0.383 1.369 4.095 0.069 N5 #15 C8 #8 3.407 0.189 0.644 -0.455 -0.988 4.095 0.069 N5 #15 C9 #9 3.463 0.033 0.368 -0.335 1.411 3.961 0.070 N5 #15 C10 #10 4.246 -0.060 0.028 -0.089 1.030 3.961 0.070 N5 #15 N1 #11 4.018 -0.067 0.043 -0.110 -2.409 3.869 0.071 O1 #16 C2 #2 3.652 -0.044 0.161 -0.204 -3.971 3.936 0.063 O1 #16 C3 #3 4.482 -0.042 0.011 -0.053 -9.323 3.936 0.063 O1 #16 C5 #5 2.831 1.634 2.689 -1.055 -1.767 3.936 0.063 O1 #16 N4 #14 4.113 -0.048 0.012 -0.061 25.250 3.590 0.074 O2 #17 C6 #6 4.235 -0.048 0.015 -0.063 -35.506 3.771 0.068 O2 #17 C8 #8 3.767 -0.058 0.109 -0.167 12.788 3.936 0.063 O2 #17 O1 #16 2.851 0.441 1.083 -0.642 32.691 3.558 0.076 H1 #18 C2 #2 3.206 0.045 0.192 -0.147 1.209 3.793 0.025 H1 #18 C3 #3 3.752 -0.025 0.028 -0.053 2.977 3.793 0.025 H1 #18 C4 #4 3.283 0.020 0.146 -0.126 4.596 3.793 0.025 H2 #19 C3 #3 3.278 -0.030 0.050 -0.080 6.801 3.403 0.031 H2 #19 N1 #11 2.460 -0.017 0.027 -0.044 -24.609 2.540 0.018 H3 #20 C3 #3 2.600 0.380 0.739 -0.358 8.542 3.403 0.031 H4 #21 C2 #2 3.242 0.032 0.169 -0.137 1.196 3.793 0.025 H4 #21 C3 #3 3.191 0.051 0.202 -0.151 2.618 3.793 0.025 H4 #21 C6 #6 2.850 0.198 0.454 -0.255 8.681 3.599 0.028 H4 #21 C7 #7 3.591 -0.021 0.049 -0.070 -3.943 3.793 0.025 H4 #21 C8 #8 3.884 -0.024 0.018 -0.042 -3.649 3.793 0.025 H4 #21 C9 #9 3.460 -0.026 0.046 -0.073 5.935 3.599 0.028 H4 #21 C10 #10 3.391 -0.023 0.060 -0.083 4.054 3.599 0.028 H4 #21 O1 #16 2.611 0.285 0.624 -0.339 -10.484 3.325 0.035 H5 #22 C2 #2 2.683 0.775 1.235 -0.460 0.000 3.793 0.025 H5 #22 C3 #3 3.944 -0.023 0.015 -0.038 0.000 3.793 0.025 H5 #22 C5 #5 3.313 0.012 0.131 -0.119 0.000 3.793 0.025 H5 #22 C8 #8 3.014 0.163 0.382 -0.218 0.000 3.793 0.025 H5 #22 C9 #9 3.001 0.073 0.256 -0.183 0.000 3.599 0.028 H5 #22 N2 #12 2.783 0.163 0.421 -0.257 0.000 3.450 0.032 H6 #23 C2 #2 3.316 0.011 0.129 -0.118 1.560 3.793 0.025 H6 #23 C5 #5 3.877 -0.024 0.019 -0.043 0.463 3.793 0.025 H6 #23 C9 #9 3.356 -0.021 0.068 -0.089 4.587 3.599 0.028 H6 #23 N2 #12 3.365 -0.031 0.044 -0.075 -8.270 3.450 0.032 H6 #23 N5 #15 2.880 0.198 0.454 -0.256 0.607 3.633 0.028 H6 #23 O1 #16 3.369 -0.035 0.030 -0.065 -6.118 3.325 0.035 H6 #23 H5 #22 2.720 -0.012 0.065 -0.077 0.000 2.970 0.022 H7 #24 C6 #6 3.362 -0.021 0.066 -0.088 7.378 3.599 0.028 H7 #24 C10 #10 2.967 0.094 0.290 -0.197 3.467 3.599 0.028 H7 #24 O1 #16 3.377 -0.035 0.029 -0.064 -6.105 3.325 0.035 H7 #24 H6 #23 2.593 0.011 0.115 -0.104 2.120 2.970 0.022 H8 #25 C6 #6 2.976 0.088 0.281 -0.193 0.000 3.599 0.028 H8 #25 C7 #7 2.984 0.192 0.425 -0.233 0.000 3.793 0.025 H8 #25 O2 #17 2.652 0.220 0.526 -0.306 0.000 3.325 0.035 H8 #25 H7 #24 2.721 -0.012 0.065 -0.076 0.000 2.970 0.022 H9 #26 C5 #5 3.539 -0.018 0.059 -0.077 0.000 3.793 0.025 H9 #26 C6 #6 3.548 -0.028 0.034 -0.062 0.000 3.599 0.028 H9 #26 C7 #7 3.518 -0.017 0.063 -0.080 0.000 3.793 0.025 H9 #26 C8 #8 2.821 0.427 0.762 -0.334 0.000 3.793 0.025 H9 #26 N5 #15 3.907 -0.024 0.011 -0.035 0.000 3.633 0.028 H9 #26 O1 #16 2.658 0.212 0.514 -0.302 0.000 3.325 0.035 H9 #26 H4 #21 2.679 -0.006 0.078 -0.085 0.000 2.970 0.022 H9 #26 H8 #25 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022 H10 #27 C7 #7 4.002 -0.022 0.012 -0.035 0.000 3.793 0.025 H10 #27 C8 #8 2.819 0.430 0.765 -0.335 0.000 3.793 0.025 H10 #27 O1 #16 3.380 -0.035 0.029 -0.063 0.000 3.325 0.035 H10 #27 H7 #24 2.848 -0.020 0.037 -0.057 0.000 2.970 0.022 H10 #27 H8 #25 2.560 0.021 0.134 -0.113 0.000 2.970 0.022 H11 #28 C9 #9 2.475 0.467 0.874 -0.407 16.501 3.276 0.033 H11 #28 O1 #16 2.367 -0.018 0.032 -0.050 -30.774 2.469 0.019 H11 #28 H8 #25 2.742 -0.021 0.027 -0.048 0.000 2.792 0.021 H11 #28 H9 #26 2.343 0.047 0.179 -0.132 0.000 2.792 0.021 H11 #28 H10 #27 2.837 -0.021 0.017 -0.038 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-((4-NAPHTHO(1,2-B)THIENYL)-METHYL)-1H,3H+-IMIDAZOLIUM MET 981051410 New Structure Name/Conformational Index: DICKIJ RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C2 #2 C5A C3 #3 C5B C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C5B C13 #13 C5A C14 #14 CR N15 #15 NIM+ C16 #16 CIM+ N17 #17 NIM+ C18 #18 C5 C19 #19 C5 H2 #20 HC H3 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H141 #27 HC H142 #28 HC H16 #29 HC H17 #30 HIM+ H18 #31 HC H19 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C2 #2 63 C3 #3 64 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 64 C13 #13 63 C14 #14 1 N15 #15 81 C16 #16 80 N17 #17 81 C18 #18 78 C19 #19 78 H2 #20 5 H3 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H141 #27 5 H142 #28 5 H16 #29 5 H17 #30 36 H18 #31 5 H19 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 N15 #15 0.500 C16 #16 0.000 N17 #17 0.500 C18 #18 0.000 C19 #19 0.000 H2 #20 0.000 H3 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H141 #27 0.000 H142 #28 0.000 H16 #29 0.000 H17 #30 0.000 H18 #31 0.000 H19 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C2 #2 -0.110 C3 #3 -0.150 C4 #4 -0.143 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.040 C14 #14 0.657 N15 #15 -0.764 C16 #16 0.650 N17 #17 -0.700 C18 #18 0.200 C19 #19 0.200 H2 #20 0.150 H3 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 H8 #25 0.150 H9 #26 0.150 H141 #27 0.000 H142 #28 0.000 H16 #29 0.150 H17 #30 0.450 H18 #31 0.150 H19 #32 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 69.01572 Bond Stretching 6.31505 Angle Bending 10.03787 Out-of-Plane Bending 0.00645 Stretch-Bend -2.34604 Bond Torsion Rotatable Bonds 0.34785 Ring Bonds 0.05772 Total Torsion 0.40557 Nonbonded vdW Repulsion 66.24442 vdW Attraction -35.43157 Net vdW 30.81285 Electrostatic 23.78397 RMS gradient = 3.27E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #2 44 63 0 1.696 1.717 -0.021 0.121 3.589 S1 #1 C13 #13 44 63 0 1.735 1.717 0.018 0.085 3.589 C2 #2 C3 #3 63 64 0 1.373 1.377 -0.004 0.010 7.118 C2 #2 H2 #20 63 5 0 1.083 1.080 0.003 0.003 5.531 C3 #3 C12 #12 64 64 0 1.443 1.418 0.025 0.190 4.313 C3 #3 H3 #21 64 5 0 1.083 1.080 0.003 0.003 5.506 C4 #4 C5 #5 37 37 0 1.412 1.374 0.038 0.539 5.573 C4 #4 C12 #12 37 64 0 1.426 1.379 0.047 0.896 6.161 C4 #4 C14 #14 37 1 0 1.511 1.486 0.025 0.213 4.957 C5 #5 C11 #11 37 37 0 1.394 1.374 0.020 0.150 5.573 C5 #5 H5 #22 37 5 0 1.091 1.084 0.007 0.016 5.306 C6 #6 C7 #7 37 37 0 1.396 1.374 0.022 0.184 5.573 C6 #6 C11 #11 37 37 0 1.404 1.374 0.030 0.350 5.573 C6 #6 H6 #23 37 5 0 1.088 1.084 0.004 0.007 5.306 C7 #7 C8 #8 37 37 0 1.391 1.374 0.017 0.112 5.573 C7 #7 H7 #24 37 5 0 1.088 1.084 0.004 0.005 5.306 C8 #8 C9 #9 37 37 0 1.395 1.374 0.021 0.171 5.573 C8 #8 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306 C9 #9 C10 #10 37 37 0 1.413 1.374 0.039 0.577 5.573 C9 #9 H9 #26 37 5 0 1.088 1.084 0.004 0.005 5.306 C10 #10 C11 #11 37 37 0 1.411 1.374 0.037 0.513 5.573 C10 #10 C13 #13 37 63 0 1.432 1.372 0.060 1.407 6.095 C12 #12 C13 #13 64 63 0 1.404 1.377 0.027 0.356 7.118 C14 #14 N15 #15 1 81 0 1.469 1.441 0.028 0.234 4.512 C14 #14 H141 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C14 #14 H142 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 N15 #15 C16 #16 81 80 0 1.344 1.335 0.009 0.047 8.237 N15 #15 C19 #19 81 78 0 1.390 1.381 0.009 0.027 5.046 C16 #16 N17 #17 80 81 0 1.336 1.335 0.001 0.001 8.237 C16 #16 H16 #29 80 5 0 1.085 1.076 0.009 0.029 5.633 N17 #17 C18 #18 81 78 0 1.374 1.381 -0.007 0.019 5.046 N17 #17 H17 #30 81 36 0 1.018 1.016 0.002 0.002 6.980 C18 #18 C19 #19 78 78 0 1.366 1.374 -0.008 0.023 5.573 C18 #18 H18 #31 78 5 0 1.076 1.080 -0.004 0.007 5.506 C19 #19 H19 #32 78 5 0 1.077 1.080 -0.003 0.004 5.506 TOTAL BOND STRAIN ENERGY = 6.3150 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C13 63 44 63 0 93.130 88.495 4.635 0.894 1.962 S1 C2 #2 C3 44 63 64 0 111.838 108.480 3.358 0.206 0.853 S1 C2 #2 H2 44 63 5 0 120.232 126.141 -5.909 0.313 0.393 C3 C2 #2 H2 64 63 5 0 127.929 131.721 -3.792 0.187 0.577 C2 C3 #3 C12 63 64 64 0 113.403 108.239 5.164 0.488 0.866 C2 C3 #3 H3 63 64 5 0 121.364 126.170 -4.806 0.262 0.501 C12 C3 #3 H3 64 64 5 0 125.227 127.405 -2.178 0.058 0.546 C5 C4 #4 C12 37 37 64 0 118.996 112.567 6.429 0.366 0.423 C5 C4 #4 C14 37 37 1 0 117.895 120.419 -2.524 0.114 0.803 C12 C4 #4 C14 64 37 1 0 123.088 124.073 -0.985 0.018 0.821 C4 C5 #5 C11 37 37 37 0 122.124 119.977 2.147 0.067 0.669 C4 C5 #5 H5 37 37 5 0 119.060 120.571 -1.511 0.028 0.563 C11 C5 #5 H5 37 37 5 0 118.815 120.571 -1.756 0.039 0.563 C7 C6 #6 C11 37 37 37 0 120.844 119.977 0.867 0.011 0.669 C7 C6 #6 H6 37 37 5 0 118.321 120.571 -2.250 0.063 0.563 C11 C6 #6 H6 37 37 5 0 120.835 120.571 0.264 0.001 0.563 C6 C7 #7 C8 37 37 37 0 120.075 119.977 0.098 0.000 0.669 C6 C7 #7 H7 37 37 5 0 120.089 120.571 -0.482 0.003 0.563 C8 C7 #7 H7 37 37 5 0 119.835 120.571 -0.736 0.007 0.563 C7 C8 #8 C9 37 37 37 0 119.997 119.977 0.020 0.000 0.669 C7 C8 #8 H8 37 37 5 0 120.056 120.571 -0.515 0.003 0.563 C9 C8 #8 H8 37 37 5 0 119.947 120.571 -0.624 0.005 0.563 C8 C9 #9 C10 37 37 37 0 120.586 119.977 0.609 0.005 0.669 C8 C9 #9 H9 37 37 5 0 118.092 120.571 -2.479 0.077 0.563 C10 C9 #9 H9 37 37 5 0 121.321 120.571 0.750 0.007 0.563 C9 C10 #10 C11 37 37 37 0 119.250 119.977 -0.727 0.008 0.669 C9 C10 #10 C13 37 37 63 0 122.185 111.243 10.942 1.159 0.478 C11 C10 #10 C13 37 37 63 0 118.565 111.243 7.322 0.533 0.478 C5 C11 #11 C6 37 37 37 0 120.997 119.977 1.020 0.015 0.669 C5 C11 #11 C10 37 37 37 0 119.755 119.977 -0.222 0.001 0.669 C6 C11 #11 C10 37 37 37 0 119.248 119.977 -0.729 0.008 0.669 C3 C12 #12 C4 64 64 37 0 130.177 136.087 -5.910 0.681 0.854 C3 C12 #12 C13 64 64 63 0 110.981 108.239 2.742 0.140 0.866 C4 C12 #12 C13 37 64 63 0 118.842 117.966 0.876 0.015 0.906 S1 C13 #13 C10 44 63 37 0 127.639 133.930 -6.291 0.692 0.764 S1 C13 #13 C12 44 63 64 0 110.646 108.480 2.166 0.086 0.853 C10 C13 #13 C12 37 63 64 0 121.715 122.881 -1.166 0.020 0.679 C4 C14 #14 N15 37 1 81 0 108.997 107.040 1.957 0.097 1.176 C4 C14 #14 H141 37 1 5 0 112.520 109.491 3.029 0.123 0.627 C4 C14 #14 H142 37 1 5 0 110.026 109.491 0.535 0.004 0.627 N15 C14 #14 H141 81 1 5 0 107.744 107.870 -0.126 0.000 0.721 N15 C14 #14 H142 81 1 5 0 109.778 107.870 1.908 0.057 0.721 H141 C14 #14 H142 5 1 5 0 107.725 108.836 -1.111 0.014 0.516 C14 N15 #15 C16 1 81 80 0 124.787 126.324 -1.537 0.047 0.895 C14 N15 #15 C19 1 81 78 0 125.948 126.535 -0.587 0.007 0.879 C16 N15 #15 C19 80 81 78 0 109.261 110.556 -1.295 0.036 0.957 N15 C16 #16 N17 81 80 81 0 106.953 108.609 -1.656 0.073 1.205 N15 C16 #16 H16 81 80 5 0 127.048 125.682 1.366 0.026 0.651 N17 C16 #16 H16 81 80 5 0 126.000 125.682 0.318 0.001 0.651 C16 N17 #17 C18 80 81 78 0 110.672 110.556 0.116 0.000 0.957 C16 N17 #17 H17 80 81 36 0 123.854 124.787 -0.933 0.011 0.575 C18 N17 #17 H17 78 81 36 0 125.471 124.658 0.813 0.008 0.578 N17 C18 #18 C19 81 78 78 0 106.273 105.130 1.143 0.037 1.302 N17 C18 #18 H18 81 78 5 0 119.064 109.881 9.183 0.938 0.542 C19 C18 #18 H18 78 78 5 0 134.663 128.000 6.663 0.507 0.546 N15 C19 #19 C18 81 78 78 0 106.840 105.130 1.710 0.082 1.302 N15 C19 #19 H19 81 78 5 0 119.431 109.881 9.550 1.011 0.542 C18 C19 #19 H19 78 78 5 0 133.729 128.000 5.729 0.377 0.546 TOTAL ANGLE STRAIN ENERGY = 10.0379 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C13 63 44 63 0 93.130 4.635 -0.021 -0.146 0.591 C13 S1 #1 C2 63 44 63 0 93.130 4.635 0.018 0.127 0.591 S1 C2 #2 C3 44 63 64 0 111.838 3.358 -0.021 -0.104 0.581 C3 C2 #2 S1 64 63 44 0 111.838 3.358 -0.004 -0.016 0.426 S1 C2 #2 H2 44 63 5 0 120.232 -5.909 -0.021 0.140 0.446 H2 C2 #2 S1 5 63 44 0 120.232 -5.909 0.003 0.001 -0.015 C3 C2 #2 H2 64 63 5 0 127.929 -3.792 -0.004 0.015 0.370 H2 C2 #2 C3 5 63 64 0 127.929 -3.792 0.003 -0.001 0.055 C2 C3 #3 C12 63 64 64 0 113.403 5.164 -0.004 -0.012 0.206 C12 C3 #3 C2 64 64 63 0 113.403 5.164 0.025 0.010 0.030 C2 C3 #3 H3 63 64 5 0 121.364 -4.806 -0.004 0.018 0.345 H3 C3 #3 C2 5 64 63 0 121.364 -4.806 0.003 -0.003 0.086 C12 C3 #3 H3 64 64 5 0 125.227 -2.178 0.025 -0.051 0.369 H3 C3 #3 C12 5 64 64 0 125.227 -2.178 0.003 -0.001 0.085 C5 C4 #4 C12 37 37 64 0 118.996 6.429 0.038 -0.141 -0.229 C12 C4 #4 C5 64 37 37 0 118.996 6.429 0.047 -0.174 -0.229 C5 C4 #4 C14 37 37 1 0 117.895 -2.524 0.038 -0.075 0.311 C14 C4 #4 C5 1 37 37 0 117.895 -2.524 0.025 -0.077 0.485 C12 C4 #4 C14 64 37 1 0 123.088 -0.985 0.047 -0.035 0.300 C14 C4 #4 C12 1 37 64 0 123.088 -0.985 0.025 -0.019 0.300 C4 C5 #5 C11 37 37 37 0 122.124 2.147 0.038 -0.084 -0.411 C11 C5 #5 C4 37 37 37 0 122.124 2.147 0.020 -0.044 -0.411 C4 C5 #5 H5 37 37 5 0 119.060 -1.511 0.038 -0.036 0.250 H5 C5 #5 C4 5 37 37 0 119.060 -1.511 0.007 -0.007 0.279 C11 C5 #5 H5 37 37 5 0 118.815 -1.756 0.020 -0.022 0.250 H5 C5 #5 C11 5 37 37 0 118.815 -1.756 0.007 -0.008 0.279 C7 C6 #6 C11 37 37 37 0 120.844 0.867 0.022 -0.020 -0.411 C11 C6 #6 C7 37 37 37 0 120.844 0.867 0.030 -0.027 -0.411 C7 C6 #6 H6 37 37 5 0 118.321 -2.250 0.022 -0.031 0.250 H6 C6 #6 C7 5 37 37 0 118.321 -2.250 0.004 -0.007 0.279 C11 C6 #6 H6 37 37 5 0 120.835 0.264 0.030 0.005 0.250 H6 C6 #6 C11 5 37 37 0 120.835 0.264 0.004 0.001 0.279 C6 C7 #7 C8 37 37 37 0 120.075 0.098 0.022 -0.002 -0.411 C8 C7 #7 C6 37 37 37 0 120.075 0.098 0.017 -0.002 -0.411 C6 C7 #7 H7 37 37 5 0 120.089 -0.482 0.022 -0.007 0.250 H7 C7 #7 C6 5 37 37 0 120.089 -0.482 0.004 -0.001 0.279 C8 C7 #7 H7 37 37 5 0 119.835 -0.736 0.017 -0.008 0.250 H7 C7 #7 C8 5 37 37 0 119.835 -0.736 0.004 -0.002 0.279 C7 C8 #8 C9 37 37 37 0 119.997 0.020 0.017 0.000 -0.411 C9 C8 #8 C7 37 37 37 0 119.997 0.020 0.021 0.000 -0.411 C7 C8 #8 H8 37 37 5 0 120.056 -0.515 0.017 -0.005 0.250 H8 C8 #8 C7 5 37 37 0 120.056 -0.515 0.004 -0.001 0.279 C9 C8 #8 H8 37 37 5 0 119.947 -0.624 0.021 -0.008 0.250 H8 C8 #8 C9 5 37 37 0 119.947 -0.624 0.004 -0.002 0.279 C8 C9 #9 C10 37 37 37 0 120.586 0.609 0.021 -0.013 -0.411 C10 C9 #9 C8 37 37 37 0 120.586 0.609 0.039 -0.025 -0.411 C8 C9 #9 H9 37 37 5 0 118.092 -2.479 0.021 -0.033 0.250 H9 C9 #9 C8 5 37 37 0 118.092 -2.479 0.004 -0.006 0.279 C10 C9 #9 H9 37 37 5 0 121.321 0.750 0.039 0.019 0.250 H9 C9 #9 C10 5 37 37 0 121.321 0.750 0.004 0.002 0.279 C9 C10 #10 C11 37 37 37 0 119.250 -0.727 0.039 0.030 -0.411 C11 C10 #10 C9 37 37 37 0 119.250 -0.727 0.037 0.028 -0.411 C9 C10 #10 C13 37 37 63 0 122.185 10.942 0.039 -0.188 -0.173 C13 C10 #10 C9 63 37 37 0 122.185 10.942 0.060 -0.355 -0.215 C11 C10 #10 C13 37 37 63 0 118.565 7.322 0.037 -0.118 -0.173 C13 C10 #10 C11 63 37 37 0 118.565 7.322 0.060 -0.238 -0.215 C5 C11 #11 C6 37 37 37 0 120.997 1.020 0.020 -0.021 -0.411 C6 C11 #11 C5 37 37 37 0 120.997 1.020 0.030 -0.032 -0.411 C5 C11 #11 C10 37 37 37 0 119.755 -0.222 0.020 0.005 -0.411 C10 C11 #11 C5 37 37 37 0 119.755 -0.222 0.037 0.009 -0.411 C6 C11 #11 C10 37 37 37 0 119.248 -0.729 0.030 0.023 -0.411 C10 C11 #11 C6 37 37 37 0 119.248 -0.729 0.037 0.028 -0.411 C3 C12 #12 C4 64 64 37 0 130.177 -5.910 0.025 -0.142 0.377 C4 C12 #12 C3 37 64 64 0 130.177 -5.910 0.047 -0.194 0.277 C3 C12 #12 C13 64 64 63 0 110.981 2.742 0.025 0.005 0.030 C13 C12 #12 C3 63 64 64 0 110.981 2.742 0.027 0.038 0.206 C4 C12 #12 C13 37 64 63 0 118.842 0.876 0.047 0.006 0.059 C13 C12 #12 C4 63 64 37 0 118.842 0.876 0.027 0.018 0.299 S1 C13 #13 C10 44 63 37 0 127.639 -6.291 0.018 -0.146 0.500 C10 C13 #13 S1 37 63 44 0 127.639 -6.291 0.060 -0.285 0.300 S1 C13 #13 C12 44 63 64 0 110.646 2.166 0.018 0.058 0.581 C12 C13 #13 S1 64 63 44 0 110.646 2.166 0.027 0.063 0.426 C10 C13 #13 C12 37 63 64 0 121.715 -1.166 0.060 0.008 -0.045 C12 C13 #13 C10 64 63 37 0 121.715 -1.166 0.027 -0.039 0.497 C4 C14 #14 N15 37 1 81 0 108.997 1.957 0.025 0.037 0.300 N15 C14 #14 C4 81 1 37 0 108.997 1.957 0.028 0.041 0.300 C4 C14 #14 H141 37 1 5 0 112.520 3.029 0.025 0.055 0.287 H141 C14 #14 C4 5 1 37 0 112.520 3.029 0.001 0.000 0.074 C4 C14 #14 H142 37 1 5 0 110.026 0.535 0.025 0.010 0.287 H142 C14 #14 C4 5 1 37 0 110.026 0.535 0.003 0.000 0.074 N15 C14 #14 H141 81 1 5 0 107.744 -0.126 0.028 -0.003 0.300 H141 C14 #14 N15 5 1 81 0 107.744 -0.126 0.001 0.000 0.100 N15 C14 #14 H142 81 1 5 0 109.778 1.908 0.028 0.040 0.300 H142 C14 #14 N15 5 1 81 0 109.778 1.908 0.003 0.001 0.100 H141 C14 #14 H142 5 1 5 0 107.725 -1.111 0.001 0.000 0.115 H142 C14 #14 H141 5 1 5 0 107.725 -1.111 0.003 -0.001 0.115 C14 N15 #15 C16 1 81 80 0 124.787 -1.537 0.028 -0.032 0.300 C16 N15 #15 C14 80 81 1 0 124.787 -1.537 0.009 -0.010 0.300 C14 N15 #15 C19 1 81 78 0 125.948 -0.587 0.028 -0.012 0.300 C19 N15 #15 C14 78 81 1 0 125.948 -0.587 0.009 -0.004 0.300 C16 N15 #15 C19 80 81 78 0 109.261 -1.295 0.009 -0.012 0.419 C19 N15 #15 C16 78 81 80 0 109.261 -1.295 0.009 -0.010 0.366 N15 C16 #16 N17 81 80 81 0 106.953 -1.656 0.009 -0.027 0.732 N17 C16 #16 N15 81 80 81 0 106.953 -1.656 0.001 -0.005 0.732 N15 C16 #16 H16 81 80 5 0 127.048 1.366 0.009 0.021 0.691 H16 C16 #16 N15 5 80 81 0 127.048 1.366 0.009 -0.003 -0.101 N17 C16 #16 H16 81 80 5 0 126.000 0.318 0.001 0.001 0.691 H16 C16 #16 N17 5 80 81 0 126.000 0.318 0.009 -0.001 -0.101 C16 N17 #17 C18 80 81 78 0 110.672 0.116 0.001 0.000 0.419 C18 N17 #17 C16 78 81 80 0 110.672 0.116 -0.007 -0.001 0.366 C16 N17 #17 H17 80 81 36 0 123.854 -0.933 0.001 -0.001 0.422 H17 N17 #17 C16 36 81 80 0 123.854 -0.933 0.002 0.000 0.018 C18 N17 #17 H17 78 81 36 0 125.471 0.813 -0.007 -0.005 0.368 H17 N17 #17 C18 36 81 78 0 125.471 0.813 0.002 0.000 0.021 N17 C18 #18 C19 81 78 78 0 106.273 1.143 -0.007 -0.007 0.314 C19 C18 #18 N17 78 78 81 0 106.273 1.143 -0.008 0.009 -0.398 N17 C18 #18 H18 81 78 5 0 119.064 9.183 -0.007 -0.042 0.250 H18 C18 #18 N17 5 78 81 0 119.064 9.183 -0.004 -0.008 0.083 C19 C18 #18 H18 78 78 5 0 134.663 6.663 -0.008 -0.032 0.250 H18 C18 #18 C19 5 78 78 0 134.663 6.663 -0.004 -0.019 0.279 N15 C19 #19 C18 81 78 78 0 106.840 1.710 0.009 0.012 0.314 C18 C19 #19 N15 78 78 81 0 106.840 1.710 -0.008 0.013 -0.398 N15 C19 #19 H19 81 78 5 0 119.431 9.550 0.009 0.053 0.250 H19 C19 #19 N15 5 78 81 0 119.431 9.550 -0.003 -0.006 0.083 C18 C19 #19 H19 78 78 5 0 133.729 5.729 -0.008 -0.027 0.250 H19 C19 #19 C18 5 78 78 0 133.729 5.729 -0.003 -0.012 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -2.3460 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 C3 H2 #20 44 63 64 5 0.279 0.000 0.014 S1 C2 H2 C3 #3 44 63 5 64 -0.299 0.000 0.014 C3 C2 H2 S1 #1 64 63 5 44 0.328 0.000 0.014 C2 C3 C12 H3 #21 63 64 64 5 0.697 0.000 0.006 C2 C3 H3 C12 #12 63 64 5 64 -0.749 0.000 0.006 C12 C3 H3 C2 #2 64 64 5 63 0.783 0.000 0.006 C5 C4 C12 C14 #14 37 37 64 1 1.414 0.002 0.035 C5 C4 C14 C12 #12 37 37 1 64 -1.399 0.002 0.035 C12 C4 C14 C5 #5 64 37 1 37 1.476 0.002 0.035 C4 C5 C11 H5 #22 37 37 37 5 -0.104 0.000 0.015 C4 C5 H5 C11 #11 37 37 5 37 0.101 0.000 0.015 C11 C5 H5 C4 #4 37 37 5 37 -0.101 0.000 0.015 C7 C6 C11 H6 #23 37 37 37 5 -0.258 0.000 0.015 C7 C6 H6 C11 #11 37 37 5 37 0.251 0.000 0.015 C11 C6 H6 C7 #7 37 37 5 37 -0.258 0.000 0.015 C6 C7 C8 H7 #24 37 37 37 5 0.234 0.000 0.015 C6 C7 H7 C8 #8 37 37 5 37 -0.234 0.000 0.015 C8 C7 H7 C6 #6 37 37 5 37 0.234 0.000 0.015 C7 C8 C9 H8 #25 37 37 37 5 0.259 0.000 0.015 C7 C8 H8 C9 #9 37 37 5 37 -0.259 0.000 0.015 C9 C8 H8 C7 #7 37 37 5 37 0.259 0.000 0.015 C8 C9 C10 H9 #26 37 37 37 5 0.257 0.000 0.015 C8 C9 H9 C10 #10 37 37 5 37 -0.250 0.000 0.015 C10 C9 H9 C8 #8 37 37 5 37 0.259 0.000 0.015 C9 C10 C11 C13 #13 37 37 37 63 0.062 0.000 0.035 C9 C10 C13 C11 #11 37 37 63 37 -0.064 0.000 0.035 C11 C10 C13 C9 #9 37 37 63 37 0.062 0.000 0.035 C5 C11 C6 C10 #10 37 37 37 37 0.103 0.000 0.035 C5 C11 C10 C6 #6 37 37 37 37 -0.101 0.000 0.035 C6 C11 C10 C5 #5 37 37 37 37 0.101 0.000 0.035 C3 C12 C4 C13 #13 64 64 37 63 0.232 0.000 -0.011 C3 C12 C13 C4 #4 64 64 63 37 -0.189 0.000 -0.011 C4 C12 C13 C3 #3 37 64 63 64 0.202 0.000 -0.011 S1 C13 C10 C12 #12 44 63 37 64 -0.207 0.000 0.050 S1 C13 C12 C10 #10 44 63 64 37 0.175 0.000 0.050 C10 C13 C12 S1 #1 37 63 64 44 -0.193 0.000 0.050 C14 N15 C16 C19 #19 1 81 80 78 -0.659 0.000 0.025 C14 N15 C19 C16 #16 1 81 78 80 0.669 0.000 0.025 C16 N15 C19 C14 #14 80 81 78 1 -0.573 0.000 0.025 N15 C16 N17 H16 #29 81 80 81 5 -0.116 0.000 0.057 N15 C16 H16 N17 #17 81 80 5 81 0.139 0.000 0.057 N17 C16 H16 N15 #15 81 80 5 81 -0.137 0.000 0.057 C16 N17 C18 H17 #30 80 81 78 36 -0.449 0.000 0.016 C16 N17 H17 C18 #18 80 81 36 78 0.505 0.000 0.016 C18 N17 H17 C16 #16 78 81 36 80 -0.515 0.000 0.016 N17 C18 C19 H18 #31 81 78 78 5 0.000 0.000 0.046 N17 C18 H18 C19 #19 81 78 5 78 -0.058 0.000 0.046 C19 C18 H18 N17 #17 78 78 5 81 0.072 0.000 0.046 N15 C19 C18 H19 #32 81 78 78 5 0.131 0.000 0.046 N15 C19 H19 C18 #18 81 78 5 78 -0.144 0.000 0.046 C18 C19 H19 N15 #15 78 78 5 81 0.173 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0065 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 C3 #3 C12 44 63 64 64 0 -0.226 0.000 0.000 7.000 0.000 S1 C2 #2 C3 #3 H3 44 63 64 5 0 -179.410 0.001 0.000 7.000 0.000 S1 C13 #13 C10 #10 C9 44 63 37 37 0 -0.294 0.000 0.000 7.000 0.000 S1 C13 #13 C10 #10 C11 44 63 37 37 0 179.778 0.000 0.000 7.000 0.000 S1 C13 #13 C12 #12 C3 44 63 64 64 0 0.451 0.000 0.000 7.000 0.000 S1 C13 #13 C12 #12 C4 44 63 64 37 0 -179.333 0.001 0.000 7.000 0.000 C2 S1 #1 C13 #13 C10 63 44 63 37 0 179.720 0.000 0.000 7.000 0.000 C2 S1 #1 C13 #13 C12 63 44 63 64 0 -0.501 0.001 0.000 7.000 0.000 C2 C3 #3 C12 #12 C4 63 64 64 37 0 179.599 0.000 0.000 7.000 0.000 C2 C3 #3 C12 #12 C13 63 64 64 63 0 -0.153 0.000 0.000 7.000 0.000 C3 C2 #2 S1 #1 C13 64 63 44 63 0 0.417 0.000 0.000 7.000 0.000 C3 C12 #12 C4 #4 C5 64 64 37 37 0 179.588 0.000 0.000 7.000 0.000 C3 C12 #12 C4 #4 C14 64 64 37 1 0 -2.100 0.009 0.000 7.000 0.000 C3 C12 #12 C13 #13 C10 64 64 63 37 0 -179.755 0.000 0.000 7.000 0.000 C4 C5 #5 C11 #11 C6 37 37 37 37 0 179.941 0.000 0.000 7.000 0.000 C4 C5 #5 C11 #11 C10 37 37 37 37 0 0.059 0.000 0.000 7.000 0.000 C4 C12 #12 C3 #3 H3 37 64 64 5 0 -1.254 0.003 0.000 7.000 0.000 C4 C12 #12 C13 #13 C10 37 64 63 37 0 0.461 0.000 0.000 7.000 0.000 C4 C14 #14 N15 #15 C16 37 1 81 80 0 49.880 0.000 0.000 0.000 0.000 C4 C14 #14 N15 #15 C19 37 1 81 78 0 -130.935 0.000 0.000 0.000 0.000 C5 C4 #4 C12 #12 C13 37 37 64 63 0 -0.677 0.001 0.000 7.000 0.000 C5 C4 #4 C14 #14 N15 37 37 1 81 0 69.903 0.013 0.000 0.000 0.200 C5 C4 #4 C14 #14 H141 37 37 1 5 0 -170.646 0.012 0.000 -0.420 0.391 C5 C4 #4 C14 #14 H142 37 37 1 5 0 -50.519 -0.227 0.000 -0.420 0.391 C5 C11 #11 C6 #6 C7 37 37 37 37 0 -179.793 0.000 0.000 7.000 0.000 C5 C11 #11 C6 #6 H6 37 37 37 5 0 0.507 0.001 0.000 7.000 0.000 C5 C11 #11 C10 #10 C9 37 37 37 37 0 179.785 0.000 0.000 7.000 0.000 C5 C11 #11 C10 #10 C13 37 37 37 63 0 -0.286 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.050 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H8 37 37 37 5 0 -179.751 0.000 0.000 7.000 0.000 C6 C11 #11 C5 #5 H5 37 37 37 5 0 0.060 0.000 0.000 7.000 0.000 C6 C11 #11 C10 #10 C9 37 37 37 37 0 -0.099 0.000 0.000 7.000 0.000 C6 C11 #11 C10 #10 C13 37 37 37 63 0 179.831 0.000 0.000 7.000 0.000 C7 C6 #6 C11 #11 C10 37 37 37 37 0 0.090 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.039 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 H9 37 37 37 5 0 -179.670 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 C11 37 37 37 37 0 -0.015 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 H6 37 37 37 5 0 179.692 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 C11 37 37 37 37 0 0.036 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 C13 37 37 37 63 0 -179.891 0.000 0.000 7.000 0.000 C9 C8 #8 C7 #7 H7 37 37 37 5 0 179.680 0.000 0.000 7.000 0.000 C9 C10 #10 C13 #13 C12 37 37 63 64 0 179.949 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 H8 37 37 37 5 0 179.741 0.000 0.000 7.000 0.000 C10 C11 #11 C5 #5 H5 37 37 37 5 0 -179.822 0.000 0.000 7.000 0.000 C10 C11 #11 C6 #6 H6 37 37 37 5 0 -179.610 0.000 0.000 7.000 0.000 C11 C5 #5 C4 #4 C12 37 37 37 64 0 0.429 0.000 0.000 7.000 0.000 C11 C5 #5 C4 #4 C14 37 37 37 1 0 -177.971 0.009 0.000 7.000 0.000 C11 C6 #6 C7 #7 H7 37 37 37 5 0 -179.745 0.000 0.000 7.000 0.000 C11 C10 #10 C9 #9 H9 37 37 37 5 0 179.735 0.000 0.000 7.000 0.000 C11 C10 #10 C13 #13 C12 37 37 63 64 0 0.022 0.000 0.000 7.000 0.000 C12 C3 #3 C2 #2 H2 64 64 63 5 0 179.420 0.001 0.000 7.000 0.000 C12 C4 #4 C5 #5 H5 64 37 37 5 0 -179.690 0.000 0.000 7.000 0.000 C12 C4 #4 C14 #14 N15 64 37 1 81 0 -108.426 0.182 0.000 0.000 0.200 C12 C4 #4 C14 #14 H141 64 37 1 5 0 11.025 0.184 0.000 0.000 0.200 C12 C4 #4 C14 #14 H142 64 37 1 5 0 131.151 0.183 0.000 0.000 0.200 C13 S1 #1 C2 #2 H2 63 44 63 5 0 -179.260 0.001 0.000 7.000 0.000 C13 C10 #10 C9 #9 H9 63 37 37 5 0 -0.191 0.000 0.000 7.000 0.000 C13 C12 #12 C3 #3 H3 63 64 64 5 0 178.994 0.002 0.000 7.000 0.000 C13 C12 #12 C4 #4 C14 63 64 37 1 0 177.636 0.012 0.000 7.000 0.000 C14 C4 #4 C5 #5 H5 1 37 37 5 0 1.910 0.008 0.000 7.000 0.000 C14 N15 #15 C16 #16 N17 1 81 80 81 0 179.613 0.000 0.000 4.000 0.000 C14 N15 #15 C16 #16 H16 1 81 80 5 0 -0.532 0.000 0.000 4.000 0.000 C14 N15 #15 C19 #19 C18 1 81 78 78 0 -179.695 0.000 0.000 4.000 0.000 C14 N15 #15 C19 #19 H19 1 81 78 5 0 0.456 0.000 0.000 4.000 0.000 N15 C16 #16 N17 #17 C18 81 80 81 78 0 -0.103 0.000 0.000 4.000 0.000 N15 C16 #16 N17 #17 H17 81 80 81 36 0 179.357 0.001 0.000 4.000 0.000 N15 C19 #19 C18 #18 N17 81 78 78 81 0 0.327 0.000 0.000 7.000 0.000 N15 C19 #19 C18 #18 H18 81 78 78 5 0 -179.747 0.000 0.000 7.000 0.000 C16 N15 #15 C14 #14 H141 80 81 1 5 0 -72.496 0.000 0.000 0.000 0.000 C16 N15 #15 C14 #14 H142 80 81 1 5 0 170.455 0.000 0.000 0.000 0.000 C16 N15 #15 C19 #19 C18 80 81 78 78 0 -0.403 0.000 0.000 4.000 0.000 C16 N15 #15 C19 #19 H19 80 81 78 5 0 179.747 0.000 0.000 4.000 0.000 C16 N17 #17 C18 #18 C19 80 81 78 78 0 -0.147 0.000 0.000 4.000 0.000 C16 N17 #17 C18 #18 H18 80 81 78 5 0 179.914 0.000 0.000 4.000 0.000 N17 C16 #16 N15 #15 C19 81 80 81 78 0 0.311 0.000 0.000 4.000 0.000 N17 C18 #18 C19 #19 H19 81 78 78 5 0 -179.854 0.000 0.000 7.000 0.000 C18 N17 #17 C16 #16 H16 78 81 80 5 0 -179.959 0.000 0.000 4.000 0.000 C19 N15 #15 C14 #14 H141 78 81 1 5 0 106.690 0.000 0.000 0.000 0.000 C19 N15 #15 C14 #14 H142 78 81 1 5 0 -10.360 0.000 0.000 0.000 0.000 C19 N15 #15 C16 #16 H16 78 81 80 5 0 -179.834 0.000 0.000 4.000 0.000 C19 C18 #18 N17 #17 H17 78 78 81 36 0 -179.596 0.000 0.000 4.000 0.000 H2 C2 #2 C3 #3 H3 5 63 64 5 0 0.236 0.000 0.000 7.000 0.000 H6 C6 #6 C7 #7 H7 5 37 37 5 0 -0.037 0.000 0.000 7.000 0.000 H7 C7 #7 C8 #8 H8 5 37 37 5 0 -0.021 0.000 0.000 7.000 0.000 H8 C8 #8 C9 #9 H9 5 37 37 5 0 0.032 0.000 0.000 7.000 0.000 H16 C16 #16 N17 #17 H17 5 80 81 36 0 -0.499 0.000 0.000 4.000 0.000 H17 N17 #17 C18 #18 H18 36 81 78 5 0 0.465 0.000 0.000 4.000 0.000 H18 C18 #18 C19 #19 H19 5 78 78 5 0 0.072 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.4056 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 54.945 30.813 66.244 -35.432 23.784 0.348 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 S1 #1 3.945 -0.081 0.377 -0.459 0.716 4.286 0.134 C4 #4 C2 #2 3.739 -0.004 0.282 -0.286 1.038 4.193 0.068 C5 #5 S1 #1 4.513 -0.122 0.069 -0.191 0.873 4.286 0.134 C5 #5 C2 #2 4.769 -0.046 0.013 -0.058 1.137 4.193 0.068 C5 #5 C3 #3 3.836 -0.036 0.206 -0.242 1.442 4.193 0.068 C6 #6 C4 #4 3.739 -0.004 0.282 -0.286 1.415 4.193 0.068 C7 #7 C5 #5 3.712 0.008 0.307 -0.300 1.489 4.193 0.068 C8 #8 S1 #1 4.644 -0.111 0.047 -0.158 0.849 4.286 0.134 C8 #8 C5 #5 4.207 -0.068 0.065 -0.133 1.755 4.193 0.068 C9 #9 S1 #1 3.250 1.798 3.404 -1.606 0.906 4.286 0.134 C9 #9 C2 #2 4.708 -0.048 0.015 -0.063 1.152 4.193 0.068 C9 #9 C3 #3 4.832 -0.043 0.011 -0.053 1.530 4.193 0.068 C9 #9 C4 #4 4.258 -0.067 0.056 -0.123 1.659 4.193 0.068 C9 #9 C5 #5 3.711 0.008 0.308 -0.300 1.490 4.193 0.068 C9 #9 C6 #6 2.788 4.055 5.935 -1.881 1.975 4.193 0.068 C10 #10 C2 #2 3.911 -0.051 0.163 -0.214 0.000 4.193 0.068 C10 #10 C3 #3 3.706 0.011 0.314 -0.303 0.000 4.193 0.068 C10 #10 C4 #4 2.845 3.320 4.974 -1.654 0.000 4.193 0.068 C10 #10 C7 #7 2.810 3.759 5.549 -1.790 0.000 4.193 0.068 C11 #11 S1 #1 4.106 -0.124 0.230 -0.354 0.000 4.286 0.134 C11 #11 C3 #3 4.275 -0.067 0.053 -0.120 0.000 4.193 0.068 C11 #11 C8 #8 2.813 3.717 5.494 -1.777 0.000 4.193 0.068 C12 #12 C6 #6 4.250 -0.067 0.057 -0.124 0.000 4.193 0.068 C12 #12 C9 #9 3.776 -0.018 0.250 -0.268 0.000 4.193 0.068 C12 #12 C11 #11 2.845 3.317 4.970 -1.653 0.000 4.193 0.068 C13 #13 C5 #5 2.788 4.054 5.935 -1.881 -0.527 4.193 0.068 C13 #13 C6 #6 3.729 0.000 0.291 -0.291 -0.395 4.193 0.068 C13 #13 C7 #7 4.242 -0.067 0.058 -0.126 -0.464 4.193 0.068 C13 #13 C8 #8 3.762 -0.013 0.262 -0.275 -0.392 4.193 0.068 C14 #14 C2 #2 4.531 -0.050 0.017 -0.066 -5.243 4.075 0.067 C14 #14 C3 #3 3.187 0.573 1.228 -0.655 -7.589 4.075 0.067 C14 #14 C10 #10 4.354 -0.058 0.028 -0.086 0.000 4.075 0.067 C14 #14 C11 #11 3.809 -0.051 0.156 -0.207 0.000 4.075 0.067 C14 #14 C13 #13 3.847 -0.056 0.137 -0.194 1.681 4.075 0.067 N15 #15 C3 #3 4.059 -0.063 0.049 -0.112 9.262 3.975 0.064 N15 #15 C5 #5 3.052 0.726 1.438 -0.712 9.200 3.975 0.064 N15 #15 C11 #11 4.321 -0.053 0.022 -0.074 0.000 3.975 0.064 N15 #15 C12 #12 3.473 0.031 0.340 -0.309 0.000 3.975 0.064 C16 #16 C3 #3 4.059 -0.066 0.065 -0.131 -7.880 4.055 0.066 C16 #16 C4 #4 2.944 1.545 2.593 -1.047 -7.760 4.055 0.066 C16 #16 C5 #5 3.563 0.021 0.327 -0.306 -8.961 4.055 0.066 C16 #16 C11 #11 4.569 -0.046 0.014 -0.060 0.000 4.055 0.066 C16 #16 C12 #12 3.605 0.001 0.285 -0.284 0.000 4.055 0.066 C16 #16 C13 #13 4.587 -0.046 0.013 -0.059 1.862 4.055 0.066 N17 #17 C4 #4 4.154 -0.060 0.036 -0.096 7.934 3.975 0.064 N17 #17 C5 #5 4.527 -0.043 0.012 -0.055 7.617 3.975 0.064 N17 #17 C14 #14 3.576 -0.053 0.156 -0.210 -31.615 3.819 0.068 C18 #18 C4 #4 4.509 -0.058 0.026 -0.084 -2.091 4.193 0.068 C18 #18 C5 #5 4.739 -0.047 0.014 -0.061 -2.080 4.193 0.068 C18 #18 C14 #14 3.639 -0.006 0.272 -0.278 8.877 4.075 0.067 C19 #19 C4 #4 3.622 0.059 0.411 -0.351 -1.946 4.193 0.068 C19 #19 C5 #5 3.921 -0.052 0.158 -0.210 -2.509 4.193 0.068 C19 #19 C12 #12 4.809 -0.044 0.011 -0.055 0.000 4.193 0.068 H2 #20 C12 #12 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025 H2 #20 C13 #13 3.546 -0.019 0.057 -0.076 0.416 3.793 0.025 H3 #21 S1 #1 3.582 -0.021 0.141 -0.163 -0.823 3.929 0.044 H3 #21 C4 #4 2.995 0.181 0.409 -0.227 -1.760 3.793 0.025 H3 #21 C13 #13 3.381 -0.001 0.103 -0.104 0.436 3.793 0.025 H3 #21 C14 #14 3.042 0.052 0.219 -0.168 10.592 3.599 0.028 H3 #21 H2 #20 2.603 0.008 0.110 -0.102 2.113 2.970 0.022 H5 #22 C6 #6 2.654 0.872 1.364 -0.493 -2.072 3.793 0.025 H5 #22 C7 #7 4.046 -0.022 0.011 -0.032 -1.824 3.793 0.025 H5 #22 C10 #10 3.408 -0.006 0.093 -0.099 0.000 3.793 0.025 H5 #22 C12 #12 3.432 -0.009 0.086 -0.094 0.000 3.793 0.025 H5 #22 C13 #13 3.879 -0.024 0.018 -0.042 0.507 3.793 0.025 H5 #22 C14 #14 2.676 0.488 0.870 -0.382 9.009 3.599 0.028 H5 #22 N15 #15 2.975 0.017 0.177 -0.159 -12.582 3.409 0.033 H5 #22 C16 #16 3.695 -0.027 0.018 -0.045 8.645 3.563 0.029 H5 #22 C19 #19 3.462 -0.012 0.077 -0.089 2.837 3.793 0.025 H6 #23 C5 #5 2.693 0.744 1.194 -0.450 -2.043 3.793 0.025 H6 #23 C8 #8 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H6 #23 C9 #9 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H6 #23 C10 #10 3.424 -0.008 0.088 -0.096 0.000 3.793 0.025 H6 #23 H5 #22 2.448 0.073 0.224 -0.152 2.991 2.970 0.022 H7 #24 C9 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H7 #24 C10 #10 3.898 -0.024 0.017 -0.041 0.000 3.793 0.025 H7 #24 C11 #11 3.419 -0.007 0.090 -0.097 0.000 3.793 0.025 H7 #24 H6 #23 2.458 0.067 0.215 -0.148 2.235 2.970 0.022 H8 #25 C6 #6 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H8 #25 C10 #10 3.424 -0.008 0.088 -0.096 0.000 3.793 0.025 H8 #25 C11 #11 3.901 -0.024 0.017 -0.041 0.000 3.793 0.025 H8 #25 H7 #24 2.477 0.056 0.196 -0.140 2.218 2.970 0.022 H9 #26 S1 #1 2.872 0.959 1.635 -0.676 -1.364 3.929 0.044 H9 #26 C6 #6 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H9 #26 C7 #7 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H9 #26 C11 #11 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025 H9 #26 C13 #13 2.756 0.568 0.956 -0.387 0.533 3.793 0.025 H9 #26 H8 #25 2.450 0.071 0.222 -0.151 2.241 2.970 0.022 H141 #27 C3 #3 2.792 0.486 0.842 -0.357 0.000 3.793 0.025 H141 #27 C5 #5 3.432 -0.009 0.086 -0.094 0.000 3.793 0.025 H141 #27 C12 #12 2.723 0.655 1.074 -0.419 0.000 3.793 0.025 H141 #27 C16 #16 2.865 0.156 0.393 -0.237 0.000 3.563 0.029 H141 #27 C19 #19 3.143 0.074 0.241 -0.167 0.000 3.793 0.025 H141 #27 H3 #21 2.309 0.202 0.423 -0.220 0.000 2.970 0.022 H142 #28 C3 #3 4.024 -0.022 0.011 -0.033 0.000 3.793 0.025 H142 #28 C5 #5 2.733 0.627 1.036 -0.409 0.000 3.793 0.025 H142 #28 C12 #12 3.348 0.005 0.115 -0.111 0.000 3.793 0.025 H142 #28 C16 #16 3.364 -0.024 0.059 -0.084 0.000 3.563 0.029 H142 #28 C18 #18 3.965 -0.023 0.014 -0.037 0.000 3.793 0.025 H142 #28 C19 #19 2.664 0.838 1.319 -0.481 0.000 3.793 0.025 H142 #28 H5 #22 2.582 0.014 0.121 -0.107 0.000 2.970 0.022 H16 #29 C3 #3 3.412 -0.006 0.092 -0.098 -2.158 3.793 0.025 H16 #29 C4 #4 2.891 0.308 0.594 -0.286 -2.431 3.793 0.025 H16 #29 C5 #5 3.651 -0.023 0.040 -0.063 -2.019 3.793 0.025 H16 #29 C12 #12 3.111 0.092 0.270 -0.178 0.000 3.793 0.025 H16 #29 C13 #13 3.973 -0.023 0.013 -0.036 0.495 3.793 0.025 H16 #29 C14 #14 2.856 0.192 0.444 -0.252 8.454 3.599 0.028 H16 #29 C18 #18 3.275 0.022 0.150 -0.128 2.247 3.793 0.025 H16 #29 C19 #19 3.282 0.020 0.146 -0.126 2.242 3.793 0.025 H16 #29 H141 #27 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022 H17 #30 N15 #15 3.132 -0.036 0.038 -0.074 -26.910 3.146 0.036 H17 #30 C19 #19 3.177 -0.024 0.075 -0.098 6.947 3.403 0.031 H17 #30 H16 #29 2.541 -0.010 0.069 -0.078 6.488 2.792 0.021 H18 #31 N15 #15 3.281 -0.031 0.053 -0.084 -8.567 3.409 0.033 H18 #31 C16 #16 3.226 -0.010 0.099 -0.110 7.412 3.563 0.029 H18 #31 H17 #30 2.490 -0.001 0.088 -0.089 6.620 2.792 0.021 H19 #32 C4 #4 3.976 -0.023 0.013 -0.036 -1.775 3.793 0.025 H19 #32 C14 #14 2.792 0.272 0.563 -0.291 8.642 3.599 0.028 H19 #32 C16 #16 3.233 -0.011 0.097 -0.109 7.397 3.563 0.029 H19 #32 N17 #17 3.260 -0.030 0.058 -0.088 -7.901 3.409 0.033 H19 #32 H142 #28 2.467 0.061 0.205 -0.144 0.000 2.970 0.022 H19 #32 H18 #31 2.867 -0.021 0.034 -0.054 1.921 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-PHENYL-FUROXAN 981051410 New Structure Name/Conformational Index: DICPUA RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 11 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C5B C2 #2 C5B C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB N1 #9 N5AX N2 #10 N5A O1 #11 OFUR O2 #12 OXN H2 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 64 C2 #2 64 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 N1 #9 82 N2 #10 65 O1 #11 59 O2 #12 32 H2 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N1 #9 0.000 N2 #10 0.000 O1 #11 0.000 O2 #12 0.000 H2 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.136 C2 #2 0.139 C3 #3 0.054 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 N1 #9 0.953 N2 #10 -0.410 O1 #11 -0.117 O2 #12 -0.633 H2 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150 H7 #17 0.150 H8 #18 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.00858 Bond Stretching 1.53601 Angle Bending 2.82795 Out-of-Plane Bending 0.00381 Stretch-Bend 0.20011 Bond Torsion Rotatable Bonds 1.90660 Ring Bonds 0.01720 Total Torsion 1.92381 Nonbonded vdW Repulsion 32.91745 vdW Attraction -16.11013 Net vdW 16.80732 Electrostatic 15.70957 RMS gradient = 3.97E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 64 64 0 1.412 1.418 -0.006 0.012 4.313 C1 #1 C3 #3 64 37 1 1.452 1.432 0.020 0.148 5.265 C1 #1 N1 #9 64 82 0 1.344 1.346 -0.002 0.001 6.794 C2 #2 N2 #10 64 65 0 1.332 1.335 -0.003 0.007 8.258 C2 #2 H2 #13 64 5 0 1.082 1.080 0.002 0.001 5.506 C3 #3 C4 #4 37 37 0 1.402 1.374 0.028 0.290 5.573 C3 #3 C8 #8 37 37 0 1.404 1.374 0.030 0.330 5.573 C4 #4 C5 #5 37 37 0 1.398 1.374 0.024 0.219 5.573 C4 #4 H4 #14 37 5 0 1.089 1.084 0.005 0.008 5.306 C5 #5 C6 #6 37 37 0 1.392 1.374 0.018 0.130 5.573 C5 #5 H5 #15 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #6 C7 #7 37 37 0 1.392 1.374 0.018 0.127 5.573 C6 #6 H6 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #7 C8 #8 37 37 0 1.398 1.374 0.024 0.214 5.573 C7 #7 H7 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #8 H8 #18 37 5 0 1.088 1.084 0.004 0.005 5.306 N1 #9 O1 #11 82 59 0 1.439 1.431 0.008 0.019 3.855 N1 #9 O2 #12 82 32 0 1.253 1.252 0.001 0.001 8.594 N2 #10 O1 #11 65 59 0 1.393 1.388 0.005 0.009 4.756 TOTAL BOND STRAIN ENERGY = 1.5360 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 64 64 37 1 130.433 128.673 1.760 0.052 0.772 C2 C1 #1 N1 64 64 82 0 105.561 108.553 -2.992 0.242 1.210 C3 C1 #1 N1 37 64 82 1 124.002 119.086 4.916 0.512 1.000 C1 C2 #2 N2 64 64 65 0 112.824 113.570 -0.746 0.011 0.916 C1 C2 #2 H2 64 64 5 0 128.848 127.405 1.443 0.025 0.546 N2 C2 #2 H2 65 64 5 0 118.327 118.412 -0.085 0.000 0.664 C1 C3 #3 C4 64 37 37 1 121.727 118.973 2.754 0.149 0.912 C1 C3 #3 C8 64 37 37 1 119.715 118.973 0.742 0.011 0.912 C4 C3 #3 C8 37 37 37 0 118.550 119.977 -1.427 0.030 0.669 C3 C4 #4 C5 37 37 37 0 120.642 119.977 0.665 0.006 0.669 C3 C4 #4 H4 37 37 5 0 121.474 120.571 0.903 0.010 0.563 C5 C4 #4 H4 37 37 5 0 117.884 120.571 -2.687 0.091 0.563 C4 C5 #5 C6 37 37 37 0 120.192 119.977 0.215 0.001 0.669 C4 C5 #5 H5 37 37 5 0 119.824 120.571 -0.747 0.007 0.563 C6 C5 #5 H5 37 37 5 0 119.984 120.571 -0.587 0.004 0.563 C5 C6 #6 C7 37 37 37 0 119.811 119.977 -0.166 0.000 0.669 C5 C6 #6 H6 37 37 5 0 120.047 120.571 -0.524 0.003 0.563 C7 C6 #6 H6 37 37 5 0 120.142 120.571 -0.429 0.002 0.563 C6 C7 #7 C8 37 37 37 0 120.091 119.977 0.114 0.000 0.669 C6 C7 #7 H7 37 37 5 0 119.886 120.571 -0.685 0.006 0.563 C8 C7 #7 H7 37 37 5 0 120.022 120.571 -0.549 0.004 0.563 C3 C8 #8 C7 37 37 37 0 120.713 119.977 0.736 0.008 0.669 C3 C8 #8 H8 37 37 5 0 121.198 120.571 0.627 0.005 0.563 C7 C8 #8 H8 37 37 5 0 118.084 120.571 -2.487 0.078 0.563 C1 N1 #9 O1 64 82 59 0 108.129 105.660 2.469 0.205 1.563 C1 N1 #9 O2 64 82 32 0 135.953 131.706 4.247 0.412 1.075 O1 N1 #9 O2 59 82 32 0 115.915 114.660 1.255 0.057 1.666 C2 N2 #10 O1 64 65 59 0 105.612 103.452 2.160 0.180 1.788 N1 O1 #11 N2 82 59 65 0 107.874 103.624 4.250 0.716 1.864 TOTAL ANGLE STRAIN ENERGY = 2.8279 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 64 64 37 1 130.433 1.760 -0.006 -0.008 0.300 C3 C1 #1 C2 37 64 64 1 130.433 1.760 0.020 0.027 0.300 C2 C1 #1 N1 64 64 82 0 105.561 -2.992 -0.006 0.014 0.300 N1 C1 #1 C2 82 64 64 0 105.561 -2.992 -0.002 0.004 0.300 C3 C1 #1 N1 37 64 82 1 124.002 4.916 0.020 0.075 0.300 N1 C1 #1 C3 82 64 37 1 124.002 4.916 -0.002 -0.006 0.300 C1 C2 #2 N2 64 64 65 0 112.824 -0.746 -0.006 0.001 0.079 N2 C2 #2 C1 65 64 64 0 112.824 -0.746 -0.003 0.003 0.403 C1 C2 #2 H2 64 64 5 0 128.848 1.443 -0.006 -0.008 0.369 H2 C2 #2 C1 5 64 64 0 128.848 1.443 0.002 0.001 0.085 N2 C2 #2 H2 65 64 5 0 118.327 -0.085 -0.003 0.000 0.436 H2 C2 #2 N2 5 64 65 0 118.327 -0.085 0.002 0.000 0.051 C1 C3 #3 C4 64 37 37 2 121.727 2.754 0.020 0.042 0.300 C4 C3 #3 C1 37 37 64 2 121.727 2.754 0.028 0.057 0.300 C1 C3 #3 C8 64 37 37 2 119.715 0.742 0.020 0.011 0.300 C8 C3 #3 C1 37 37 64 2 119.715 0.742 0.030 0.017 0.300 C4 C3 #3 C8 37 37 37 0 118.550 -1.427 0.028 0.041 -0.411 C8 C3 #3 C4 37 37 37 0 118.550 -1.427 0.030 0.044 -0.411 C3 C4 #4 C5 37 37 37 0 120.642 0.665 0.028 -0.019 -0.411 C5 C4 #4 C3 37 37 37 0 120.642 0.665 0.024 -0.016 -0.411 C3 C4 #4 H4 37 37 5 0 121.474 0.903 0.028 0.016 0.250 H4 C4 #4 C3 5 37 37 0 121.474 0.903 0.005 0.003 0.279 C5 C4 #4 H4 37 37 5 0 117.884 -2.687 0.024 -0.040 0.250 H4 C4 #4 C5 5 37 37 0 117.884 -2.687 0.005 -0.009 0.279 C4 C5 #5 C6 37 37 37 0 120.192 0.215 0.024 -0.005 -0.411 C6 C5 #5 C4 37 37 37 0 120.192 0.215 0.018 -0.004 -0.411 C4 C5 #5 H5 37 37 5 0 119.824 -0.747 0.024 -0.011 0.250 H5 C5 #5 C4 5 37 37 0 119.824 -0.747 0.004 -0.002 0.279 C6 C5 #5 H5 37 37 5 0 119.984 -0.587 0.018 -0.007 0.250 H5 C5 #5 C6 5 37 37 0 119.984 -0.587 0.004 -0.001 0.279 C5 C6 #6 C7 37 37 37 0 119.811 -0.166 0.018 0.003 -0.411 C7 C6 #6 C5 37 37 37 0 119.811 -0.166 0.018 0.003 -0.411 C5 C6 #6 H6 37 37 5 0 120.047 -0.524 0.018 -0.006 0.250 H6 C6 #6 C5 5 37 37 0 120.047 -0.524 0.003 -0.001 0.279 C7 C6 #6 H6 37 37 5 0 120.142 -0.429 0.018 -0.005 0.250 H6 C6 #6 C7 5 37 37 0 120.142 -0.429 0.003 -0.001 0.279 C6 C7 #7 C8 37 37 37 0 120.091 0.114 0.018 -0.002 -0.411 C8 C7 #7 C6 37 37 37 0 120.091 0.114 0.024 -0.003 -0.411 C6 C7 #7 H7 37 37 5 0 119.886 -0.685 0.018 -0.008 0.250 H7 C7 #7 C6 5 37 37 0 119.886 -0.685 0.003 -0.002 0.279 C8 C7 #7 H7 37 37 5 0 120.022 -0.549 0.024 -0.008 0.250 H7 C7 #7 C8 5 37 37 0 120.022 -0.549 0.003 -0.001 0.279 C3 C8 #8 C7 37 37 37 0 120.713 0.736 0.030 -0.022 -0.411 C7 C8 #8 C3 37 37 37 0 120.713 0.736 0.024 -0.018 -0.411 C3 C8 #8 H8 37 37 5 0 121.198 0.627 0.030 0.012 0.250 H8 C8 #8 C3 5 37 37 0 121.198 0.627 0.004 0.002 0.279 C7 C8 #8 H8 37 37 5 0 118.084 -2.487 0.024 -0.037 0.250 H8 C8 #8 C7 5 37 37 0 118.084 -2.487 0.004 -0.007 0.279 C1 N1 #9 O1 64 82 59 0 108.129 2.469 -0.002 -0.003 0.300 O1 N1 #9 C1 59 82 64 0 108.129 2.469 0.008 0.015 0.300 C1 N1 #9 O2 64 82 32 0 135.953 4.247 -0.002 -0.006 0.300 O2 N1 #9 C1 32 82 64 0 135.953 4.247 0.001 0.005 0.300 O1 N1 #9 O2 59 82 32 0 115.915 1.255 0.008 0.008 0.300 O2 N1 #9 O1 32 82 59 0 115.915 1.255 0.001 0.001 0.300 C2 N2 #10 O1 64 65 59 0 105.612 2.160 -0.003 -0.011 0.594 O1 N2 #10 C2 59 65 64 0 105.612 2.160 0.005 0.033 1.177 N1 O1 #11 N2 82 59 65 0 107.874 4.250 0.008 0.027 0.300 N2 O1 #11 N1 65 59 82 0 107.874 4.250 0.005 0.017 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2001 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C3 N1 #9 64 64 37 82 -0.705 0.000 0.040 C2 C1 N1 C3 #3 64 64 82 37 0.557 0.000 0.040 C3 C1 N1 C2 #2 37 64 82 64 -0.647 0.000 0.040 C1 C2 N2 H2 #13 64 64 65 5 0.288 0.000 0.052 C1 C2 H2 N2 #10 64 64 5 65 -0.340 0.000 0.052 N2 C2 H2 C1 #1 65 64 5 64 0.301 0.000 0.052 C1 C3 C4 C8 #8 64 37 37 37 -0.904 0.001 0.035 C1 C3 C8 C4 #4 64 37 37 37 0.885 0.001 0.035 C4 C3 C8 C1 #1 37 37 37 64 -0.875 0.001 0.035 C3 C4 C5 H4 #14 37 37 37 5 0.226 0.000 0.015 C3 C4 H4 C5 #5 37 37 5 37 -0.228 0.000 0.015 C5 C4 H4 C3 #3 37 37 5 37 0.220 0.000 0.015 C4 C5 C6 H5 #15 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #16 37 37 37 5 -0.101 0.000 0.015 C5 C6 H6 C7 #7 37 37 5 37 0.101 0.000 0.015 C7 C6 H6 C5 #5 37 37 5 37 -0.101 0.000 0.015 C6 C7 C8 H7 #17 37 37 37 5 -0.180 0.000 0.015 C6 C7 H7 C8 #8 37 37 5 37 0.180 0.000 0.015 C8 C7 H7 C6 #6 37 37 5 37 -0.180 0.000 0.015 C3 C8 C7 H8 #18 37 37 37 5 0.716 0.000 0.015 C3 C8 H8 C7 #7 37 37 5 37 -0.719 0.000 0.015 C7 C8 H8 C3 #3 37 37 5 37 0.697 0.000 0.015 C1 N1 O1 O2 #12 64 82 59 32 0.466 0.000 0.000 C1 N1 O2 O1 #11 64 82 32 59 -0.637 0.000 0.000 O1 N1 O2 C1 #1 59 82 32 64 0.493 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0038 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 N2 #10 O1 64 64 65 59 0 0.096 0.000 0.000 7.000 0.000 C1 C3 #3 C4 #4 C5 64 37 37 37 0 179.295 0.001 0.000 7.000 0.000 C1 C3 #3 C4 #4 H4 64 37 37 5 0 -0.440 0.000 0.000 7.000 0.000 C1 C3 #3 C8 #8 C7 64 37 37 37 0 -179.313 0.001 0.000 7.000 0.000 C1 C3 #3 C8 #8 H8 64 37 37 5 0 1.523 0.005 0.000 7.000 0.000 C1 N1 #9 O1 #11 N2 64 82 59 65 0 -0.032 0.000 0.000 3.600 0.000 C2 C1 #1 C3 #3 C4 64 64 37 37 1 -148.938 0.479 0.000 1.800 0.000 C2 C1 #1 C3 #3 C8 64 64 37 37 1 30.021 0.451 0.000 1.800 0.000 C2 C1 #1 N1 #9 O1 64 64 82 59 0 0.086 0.000 0.000 6.000 0.000 C2 C1 #1 N1 #9 O2 64 64 82 32 0 -179.244 0.001 0.000 6.000 0.000 C2 N2 #10 O1 #11 N1 64 65 59 82 0 -0.039 0.000 0.000 7.000 0.000 C3 C1 #1 C2 #2 N2 37 64 64 65 0 -179.386 0.001 0.000 7.000 0.000 C3 C1 #1 C2 #2 H2 37 64 64 5 0 0.983 0.002 0.000 7.000 0.000 C3 C1 #1 N1 #9 O1 37 64 82 59 0 179.414 0.001 0.000 6.000 0.000 C3 C1 #1 N1 #9 O2 37 64 82 32 0 0.085 0.000 0.000 6.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.166 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 179.796 0.000 0.000 7.000 0.000 C3 C8 #8 C7 #7 C6 37 37 37 37 0 0.160 0.000 0.000 7.000 0.000 C3 C8 #8 C7 #7 H7 37 37 37 5 0 -179.632 0.000 0.000 7.000 0.000 C4 C3 #3 C1 #1 N1 37 37 64 82 1 31.912 0.503 0.000 1.800 0.000 C4 C3 #3 C8 #8 C7 37 37 37 37 0 -0.321 0.000 0.000 7.000 0.000 C4 C3 #3 C8 #8 H8 37 37 37 5 0 -179.485 0.001 0.000 7.000 0.000 C4 C5 #5 C6 #6 C7 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.881 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 C8 37 37 37 37 0 0.324 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H7 37 37 37 5 0 179.798 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 H4 37 37 37 5 0 179.578 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.348 0.001 0.000 7.000 0.000 C7 C6 #6 C5 #5 H5 37 37 37 5 0 -179.965 0.000 0.000 7.000 0.000 C8 C3 #3 C1 #1 N1 37 37 64 82 1 -149.129 0.474 0.000 1.800 0.000 C8 C3 #3 C4 #4 H4 37 37 37 5 0 -179.411 0.001 0.000 7.000 0.000 C8 C7 #7 C6 #6 H6 37 37 37 5 0 -179.878 0.000 0.000 7.000 0.000 N1 C1 #1 C2 #2 N2 82 64 64 65 0 -0.118 0.000 0.000 7.000 0.000 N1 C1 #1 C2 #2 H2 82 64 64 5 0 -179.748 0.000 0.000 7.000 0.000 N2 O1 #11 N1 #9 O2 65 59 82 32 0 179.449 0.000 0.000 3.600 0.000 O1 N2 #10 C2 #2 H2 59 65 64 5 0 179.769 0.000 0.000 7.000 0.000 H4 C4 #4 C5 #5 H5 5 37 37 5 0 -0.459 0.000 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.081 0.000 0.000 7.000 0.000 H6 C6 #6 C7 #7 H7 5 37 37 5 0 -0.086 0.000 0.000 7.000 0.000 H7 C7 #7 C8 #8 H8 5 37 37 5 0 -0.443 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.9238 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 34.423 16.807 32.917 -16.110 15.710 1.907 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C2 #2 3.796 -0.025 0.235 -0.259 -1.348 4.193 0.068 C5 #5 C1 #1 3.772 -0.016 0.254 -0.271 1.329 4.193 0.068 C6 #6 C1 #1 4.264 -0.067 0.055 -0.121 1.570 4.193 0.068 C6 #6 C3 #3 2.812 3.723 5.502 -1.779 -0.705 4.193 0.068 C7 #7 C1 #1 3.757 -0.011 0.266 -0.277 1.335 4.193 0.068 C7 #7 C2 #2 4.502 -0.058 0.027 -0.085 -1.519 4.193 0.068 C7 #7 C4 #4 2.787 4.062 5.945 -1.883 1.975 4.193 0.068 C8 #8 C2 #2 3.124 1.153 2.065 -0.912 -1.634 4.193 0.068 C8 #8 C5 #5 2.785 4.095 5.989 -1.893 1.977 4.193 0.068 N1 #9 C4 #4 3.009 1.126 2.023 -0.897 -11.637 4.035 0.067 N1 #9 C5 #5 4.386 -0.055 0.023 -0.078 -10.701 4.035 0.067 N1 #9 C8 #8 3.670 -0.029 0.220 -0.249 -9.571 4.035 0.067 N2 #10 C3 #3 3.698 -0.033 0.215 -0.247 -1.470 4.055 0.068 N2 #10 C8 #8 4.390 -0.056 0.024 -0.081 4.596 4.055 0.068 O1 #11 C3 #3 3.660 -0.047 0.143 -0.189 -0.424 3.916 0.061 O1 #11 C4 #4 4.383 -0.044 0.014 -0.058 1.316 3.916 0.061 O2 #12 C2 #2 3.444 0.038 0.355 -0.317 -6.262 3.955 0.064 O2 #12 C3 #3 3.075 0.605 1.262 -0.658 -2.724 3.955 0.064 O2 #12 C4 #4 3.098 0.541 1.168 -0.628 10.017 3.955 0.064 O2 #12 C5 #5 4.386 -0.048 0.017 -0.065 7.107 3.955 0.064 O2 #12 C8 #8 4.371 -0.049 0.018 -0.067 7.132 3.955 0.064 O2 #12 N2 #10 3.442 -0.037 0.223 -0.260 18.495 3.767 0.072 H2 #13 C3 #3 3.044 0.139 0.344 -0.205 0.652 3.793 0.025 H2 #13 C8 #8 3.123 0.085 0.258 -0.174 -2.355 3.793 0.025 H2 #13 N1 #9 3.252 -0.019 0.084 -0.103 10.781 3.526 0.030 H2 #13 O1 #11 3.192 -0.035 0.051 -0.086 -1.349 3.280 0.036 H4 #14 C1 #1 2.751 0.582 0.974 -0.392 -1.814 3.793 0.025 H4 #14 C6 #6 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025 H4 #14 C7 #7 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H4 #14 C8 #8 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H4 #14 N1 #9 2.797 0.209 0.482 -0.274 16.671 3.526 0.030 H4 #14 O2 #12 2.556 0.457 0.868 -0.411 -12.097 3.368 0.034 H5 #15 C3 #3 3.415 -0.006 0.091 -0.097 0.582 3.793 0.025 H5 #15 C7 #7 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H5 #15 C8 #8 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H5 #15 H4 #14 2.448 0.073 0.224 -0.151 2.243 2.970 0.022 H6 #16 C3 #3 3.900 -0.024 0.017 -0.041 0.681 3.793 0.025 H6 #16 C4 #4 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H6 #16 C8 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #16 H5 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H7 #17 C3 #3 3.418 -0.007 0.090 -0.097 0.582 3.793 0.025 H7 #17 C4 #4 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H7 #17 C5 #5 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H7 #17 H6 #16 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H8 #18 C1 #1 2.707 0.700 1.135 -0.434 -1.843 3.793 0.025 H8 #18 C2 #2 2.877 0.329 0.623 -0.294 2.362 3.793 0.025 H8 #18 C4 #4 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H8 #18 C5 #5 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H8 #18 C6 #6 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H8 #18 H2 #13 2.603 0.008 0.110 -0.102 2.816 2.970 0.022 H8 #18 H7 #17 2.454 0.069 0.218 -0.149 2.238 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-PHENYL-FUROXAN 981051410 New Structure Name/Conformational Index: DICRAI RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 11 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C5B C2 #2 C5B C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB N1 #9 N5A N2 #10 N5AX O1 #11 OFUR O2 #12 OXN H2 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 64 C2 #2 64 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 N1 #9 65 N2 #10 82 O1 #11 59 O2 #12 32 H2 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N1 #9 0.000 N2 #10 0.000 O1 #11 0.000 O2 #12 0.000 H2 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.235 C2 #2 -0.232 C3 #3 0.054 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 N1 #9 -0.410 N2 #10 0.953 O1 #11 -0.117 O2 #12 -0.633 H2 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150 H7 #17 0.150 H8 #18 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 22.87060 Bond Stretching 2.04550 Angle Bending 2.59780 Out-of-Plane Bending 0.00000 Stretch-Bend -0.06184 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 32.64092 vdW Attraction -15.33556 Net vdW 17.30536 Electrostatic 0.98379 RMS gradient = 3.09E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 64 64 0 1.413 1.418 -0.005 0.009 4.313 C1 #1 C3 #3 64 37 1 1.468 1.432 0.036 0.446 5.265 C1 #1 N1 #9 64 65 0 1.342 1.335 0.007 0.030 8.258 C2 #2 N2 #10 64 82 0 1.331 1.346 -0.015 0.121 6.794 C2 #2 H2 #13 64 5 0 1.076 1.080 -0.004 0.007 5.506 C3 #3 C4 #4 37 37 0 1.404 1.374 0.030 0.337 5.573 C3 #3 C8 #8 37 37 0 1.405 1.374 0.031 0.353 5.573 C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.238 5.573 C4 #4 H4 #14 37 5 0 1.086 1.084 0.002 0.002 5.306 C5 #5 C6 #6 37 37 0 1.392 1.374 0.018 0.131 5.573 C5 #5 H5 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #6 C7 #7 37 37 0 1.392 1.374 0.018 0.124 5.573 C6 #6 H6 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #7 C8 #8 37 37 0 1.398 1.374 0.024 0.216 5.573 C7 #7 H7 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #8 H8 #18 37 5 0 1.089 1.084 0.005 0.009 5.306 N1 #9 O1 #11 65 59 0 1.388 1.388 0.000 0.000 4.756 N2 #10 O1 #11 82 59 0 1.426 1.431 -0.005 0.007 3.855 N2 #10 O2 #12 82 32 0 1.250 1.252 -0.002 0.003 8.594 TOTAL BOND STRAIN ENERGY = 2.0455 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 64 64 37 1 128.419 128.673 -0.254 0.001 0.772 C2 C1 #1 N1 64 64 65 0 109.946 113.570 -3.624 0.270 0.916 C3 C1 #1 N1 37 64 65 1 121.636 122.866 -1.230 0.032 0.942 C1 C2 #2 N2 64 64 82 0 107.366 108.553 -1.187 0.038 1.210 C1 C2 #2 H2 64 64 5 0 130.644 127.405 3.239 0.123 0.546 N2 C2 #2 H2 82 64 5 0 121.990 122.000 -0.010 0.000 0.597 C1 C3 #3 C4 64 37 37 1 121.194 118.973 2.221 0.097 0.912 C1 C3 #3 C8 64 37 37 1 120.556 118.973 1.583 0.050 0.912 C4 C3 #3 C8 37 37 37 0 118.249 119.977 -1.728 0.044 0.669 C3 C4 #4 C5 37 37 37 0 120.760 119.977 0.783 0.009 0.669 C3 C4 #4 H4 37 37 5 0 121.427 120.571 0.856 0.009 0.563 C5 C4 #4 H4 37 37 5 0 117.813 120.571 -2.758 0.096 0.563 C4 C5 #5 C6 37 37 37 0 120.176 119.977 0.199 0.001 0.669 C4 C5 #5 H5 37 37 5 0 119.982 120.571 -0.589 0.004 0.563 C6 C5 #5 H5 37 37 5 0 119.842 120.571 -0.729 0.007 0.563 C5 C6 #6 C7 37 37 37 0 119.827 119.977 -0.150 0.000 0.669 C5 C6 #6 H6 37 37 5 0 120.134 120.571 -0.437 0.002 0.563 C7 C6 #6 H6 37 37 5 0 120.039 120.571 -0.532 0.004 0.563 C6 C7 #7 C8 37 37 37 0 120.048 119.977 0.071 0.000 0.669 C6 C7 #7 H7 37 37 5 0 120.093 120.571 -0.478 0.003 0.563 C8 C7 #7 H7 37 37 5 0 119.858 120.571 -0.713 0.006 0.563 C3 C8 #8 C7 37 37 37 0 120.940 119.977 0.963 0.014 0.669 C3 C8 #8 H8 37 37 5 0 120.622 120.571 0.051 0.000 0.563 C7 C8 #8 H8 37 37 5 0 118.438 120.571 -2.133 0.057 0.563 C1 N1 #9 O1 64 65 59 0 107.140 103.452 3.688 0.520 1.788 C2 N2 #10 O1 64 82 59 0 108.171 105.660 2.511 0.212 1.563 C2 N2 #10 O2 64 82 32 0 134.432 131.706 2.726 0.172 1.075 O1 N2 #10 O2 59 82 32 0 117.397 114.660 2.737 0.268 1.666 N1 O1 #11 N2 65 59 82 0 107.377 103.624 3.753 0.560 1.864 TOTAL ANGLE STRAIN ENERGY = 2.5978 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 64 64 37 1 128.419 -0.254 -0.005 0.001 0.300 C3 C1 #1 C2 37 64 64 1 128.419 -0.254 0.036 -0.007 0.300 C2 C1 #1 N1 64 64 65 0 109.946 -3.624 -0.005 0.004 0.079 N1 C1 #1 C2 65 64 64 0 109.946 -3.624 0.007 -0.026 0.403 C3 C1 #1 N1 37 64 65 1 121.636 -1.230 0.036 -0.033 0.300 N1 C1 #1 C3 65 64 37 1 121.636 -1.230 0.007 -0.007 0.300 C1 C2 #2 N2 64 64 82 0 107.366 -1.187 -0.005 0.005 0.300 N2 C2 #2 C1 82 64 64 0 107.366 -1.187 -0.015 0.014 0.300 C1 C2 #2 H2 64 64 5 0 130.644 3.239 -0.005 -0.016 0.369 H2 C2 #2 C1 5 64 64 0 130.644 3.239 -0.004 -0.003 0.085 N2 C2 #2 H2 82 64 5 0 121.990 -0.010 -0.015 0.000 0.300 H2 C2 #2 N2 5 64 82 0 121.990 -0.010 -0.004 0.000 0.100 C1 C3 #3 C4 64 37 37 2 121.194 2.221 0.036 0.059 0.300 C4 C3 #3 C1 37 37 64 2 121.194 2.221 0.030 0.050 0.300 C1 C3 #3 C8 64 37 37 2 120.556 1.583 0.036 0.042 0.300 C8 C3 #3 C1 37 37 64 2 120.556 1.583 0.031 0.036 0.300 C4 C3 #3 C8 37 37 37 0 118.249 -1.728 0.030 0.053 -0.411 C8 C3 #3 C4 37 37 37 0 118.249 -1.728 0.031 0.055 -0.411 C3 C4 #4 C5 37 37 37 0 120.760 0.783 0.030 -0.024 -0.411 C5 C4 #4 C3 37 37 37 0 120.760 0.783 0.025 -0.020 -0.411 C3 C4 #4 H4 37 37 5 0 121.427 0.856 0.030 0.016 0.250 H4 C4 #4 C3 5 37 37 0 121.427 0.856 0.002 0.001 0.279 C5 C4 #4 H4 37 37 5 0 117.813 -2.758 0.025 -0.043 0.250 H4 C4 #4 C5 5 37 37 0 117.813 -2.758 0.002 -0.005 0.279 C4 C5 #5 C6 37 37 37 0 120.176 0.199 0.025 -0.005 -0.411 C6 C5 #5 C4 37 37 37 0 120.176 0.199 0.018 -0.004 -0.411 C4 C5 #5 H5 37 37 5 0 119.982 -0.589 0.025 -0.009 0.250 H5 C5 #5 C4 5 37 37 0 119.982 -0.589 0.003 -0.001 0.279 C6 C5 #5 H5 37 37 5 0 119.842 -0.729 0.018 -0.008 0.250 H5 C5 #5 C6 5 37 37 0 119.842 -0.729 0.003 -0.002 0.279 C5 C6 #6 C7 37 37 37 0 119.827 -0.150 0.018 0.003 -0.411 C7 C6 #6 C5 37 37 37 0 119.827 -0.150 0.018 0.003 -0.411 C5 C6 #6 H6 37 37 5 0 120.134 -0.437 0.018 -0.005 0.250 H6 C6 #6 C5 5 37 37 0 120.134 -0.437 0.003 -0.001 0.279 C7 C6 #6 H6 37 37 5 0 120.039 -0.532 0.018 -0.006 0.250 H6 C6 #6 C7 5 37 37 0 120.039 -0.532 0.003 -0.001 0.279 C6 C7 #7 C8 37 37 37 0 120.048 0.071 0.018 -0.001 -0.411 C8 C7 #7 C6 37 37 37 0 120.048 0.071 0.024 -0.002 -0.411 C6 C7 #7 H7 37 37 5 0 120.093 -0.478 0.018 -0.005 0.250 H7 C7 #7 C6 5 37 37 0 120.093 -0.478 0.003 -0.001 0.279 C8 C7 #7 H7 37 37 5 0 119.858 -0.713 0.024 -0.011 0.250 H7 C7 #7 C8 5 37 37 0 119.858 -0.713 0.003 -0.002 0.279 C3 C8 #8 C7 37 37 37 0 120.940 0.963 0.031 -0.030 -0.411 C7 C8 #8 C3 37 37 37 0 120.940 0.963 0.024 -0.024 -0.411 C3 C8 #8 H8 37 37 5 0 120.622 0.051 0.031 0.001 0.250 H8 C8 #8 C3 5 37 37 0 120.622 0.051 0.005 0.000 0.279 C7 C8 #8 H8 37 37 5 0 118.438 -2.133 0.024 -0.032 0.250 H8 C8 #8 C7 5 37 37 0 118.438 -2.133 0.005 -0.007 0.279 C1 N1 #9 O1 64 65 59 0 107.140 3.688 0.007 0.040 0.594 O1 N1 #9 C1 59 65 64 0 107.140 3.688 0.000 0.001 1.177 C2 N2 #10 O1 64 82 59 0 108.171 2.511 -0.015 -0.029 0.300 O1 N2 #10 C2 59 82 64 0 108.171 2.511 -0.005 -0.010 0.300 C2 N2 #10 O2 64 82 32 0 134.432 2.726 -0.015 -0.032 0.300 O2 N2 #10 C2 32 82 64 0 134.432 2.726 -0.002 -0.005 0.300 O1 N2 #10 O2 59 82 32 0 117.397 2.737 -0.005 -0.010 0.300 O2 N2 #10 O1 32 82 59 0 117.397 2.737 -0.002 -0.005 0.300 N1 O1 #11 N2 65 59 82 0 107.377 3.753 0.000 0.000 0.300 N2 O1 #11 N1 82 59 65 0 107.377 3.753 -0.005 -0.014 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0618 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C3 N1 #9 64 64 37 65 0.000 0.000 0.040 C2 C1 N1 C3 #3 64 64 65 37 0.000 0.000 0.040 C3 C1 N1 C2 #2 37 64 65 64 0.000 0.000 0.040 C1 C2 N2 H2 #13 64 64 82 5 0.000 0.000 0.040 C1 C2 H2 N2 #10 64 64 5 82 0.000 0.000 0.040 N2 C2 H2 C1 #1 82 64 5 64 0.000 0.000 0.040 C1 C3 C4 C8 #8 64 37 37 37 0.000 0.000 0.035 C1 C3 C8 C4 #4 64 37 37 37 0.000 0.000 0.035 C4 C3 C8 C1 #1 37 37 37 64 0.000 0.000 0.035 C3 C4 C5 H4 #14 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #15 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #16 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #7 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H7 #17 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C8 #8 37 37 5 37 0.000 0.000 0.015 C8 C7 H7 C6 #6 37 37 5 37 0.000 0.000 0.015 C3 C8 C7 H8 #18 37 37 37 5 0.000 0.000 0.015 C3 C8 H8 C7 #7 37 37 5 37 0.000 0.000 0.015 C7 C8 H8 C3 #3 37 37 5 37 0.000 0.000 0.015 C2 N2 O1 O2 #12 64 82 59 32 0.000 0.000 0.000 C2 N2 O2 O1 #11 64 82 32 59 0.000 0.000 0.000 O1 N2 O2 C2 #2 59 82 32 64 0.000 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 N2 #10 O1 64 64 82 59 0 0.004 0.000 0.000 6.000 0.000 C1 C2 #2 N2 #10 O2 64 64 82 32 0 179.998 0.000 0.000 6.000 0.000 C1 C3 #3 C4 #4 C5 64 37 37 37 0 -179.996 0.000 0.000 7.000 0.000 C1 C3 #3 C4 #4 H4 64 37 37 5 0 0.001 0.000 0.000 7.000 0.000 C1 C3 #3 C8 #8 C7 64 37 37 37 0 179.997 0.000 0.000 7.000 0.000 C1 C3 #3 C8 #8 H8 64 37 37 5 0 -0.007 0.000 0.000 7.000 0.000 C1 N1 #9 O1 #11 N2 64 65 59 82 0 -0.004 0.000 0.000 7.000 0.000 C2 C1 #1 C3 #3 C4 64 64 37 37 1 -0.006 0.000 0.000 1.800 0.000 C2 C1 #1 C3 #3 C8 64 64 37 37 1 179.998 0.000 0.000 1.800 0.000 C2 C1 #1 N1 #9 O1 64 64 65 59 0 0.007 0.000 0.000 7.000 0.000 C2 N2 #10 O1 #11 N1 64 82 59 65 0 0.000 0.000 0.000 3.600 0.000 C3 C1 #1 C2 #2 N2 37 64 64 82 0 -179.998 0.000 0.000 7.000 0.000 C3 C1 #1 C2 #2 H2 37 64 64 5 0 0.009 0.000 0.000 7.000 0.000 C3 C1 #1 N1 #9 O1 37 64 65 59 0 179.999 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C3 C8 #8 C7 #7 C6 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C3 C8 #8 C7 #7 H7 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C4 C3 #3 C1 #1 N1 37 37 64 65 1 -179.996 0.000 0.000 1.800 0.000 C4 C3 #3 C8 #8 C7 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C4 C3 #3 C8 #8 H8 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 C7 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 C8 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H8 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 H5 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C8 C3 #3 C1 #1 N1 37 37 64 65 1 0.008 0.000 0.000 1.800 0.000 C8 C3 #3 C4 #4 H4 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 N1 C1 #1 C2 #2 N2 65 64 64 82 0 -0.007 0.000 0.000 7.000 0.000 N1 C1 #1 C2 #2 H2 65 64 64 5 0 180.000 0.000 0.000 7.000 0.000 N1 O1 #11 N2 #10 O2 65 59 82 32 0 -179.995 0.000 0.000 3.600 0.000 O1 N2 #10 C2 #2 H2 59 82 64 5 0 179.998 0.000 0.000 6.000 0.000 O2 N2 #10 C2 #2 H2 32 82 64 5 0 -0.009 0.000 0.000 6.000 0.000 H4 C4 #4 C5 #5 H5 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H6 C6 #6 C7 #7 H7 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 H7 C7 #7 C8 #8 H8 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 18.289 17.305 32.641 -15.336 0.984 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C2 #2 3.074 1.410 2.421 -1.011 2.774 4.193 0.068 C5 #5 C1 #1 3.786 -0.021 0.243 -0.264 -2.287 4.193 0.068 C5 #5 C2 #2 4.472 -0.059 0.029 -0.089 2.555 4.193 0.068 C6 #6 C1 #1 4.284 -0.066 0.051 -0.118 -2.698 4.193 0.068 C6 #6 C3 #3 2.817 3.667 5.428 -1.762 -0.704 4.193 0.068 C7 #7 C1 #1 3.781 -0.020 0.246 -0.266 -2.290 4.193 0.068 C7 #7 C4 #4 2.788 4.055 5.936 -1.881 1.975 4.193 0.068 C8 #8 C2 #2 3.837 -0.036 0.206 -0.242 2.230 4.193 0.068 C8 #8 C5 #5 2.784 4.106 6.002 -1.896 1.977 4.193 0.068 N1 #9 C4 #4 3.728 -0.040 0.195 -0.235 4.052 4.055 0.068 N1 #9 C7 #7 4.284 -0.061 0.033 -0.095 4.709 4.055 0.068 N1 #9 C8 #8 2.886 1.996 3.217 -1.221 5.212 4.055 0.068 N2 #10 C3 #3 3.642 -0.021 0.242 -0.262 3.472 4.035 0.067 N2 #10 C4 #4 4.352 -0.057 0.025 -0.082 -10.784 4.035 0.067 O1 #11 C3 #3 3.604 -0.037 0.172 -0.209 -0.431 3.916 0.061 O1 #11 C8 #8 4.250 -0.050 0.021 -0.071 1.357 3.916 0.061 O2 #12 C1 #1 3.453 0.033 0.345 -0.312 -10.567 3.955 0.064 O2 #12 N1 #9 3.429 -0.033 0.233 -0.266 18.563 3.767 0.072 H2 #13 C3 #3 3.044 0.139 0.344 -0.205 0.652 3.793 0.025 H2 #13 C4 #4 3.025 0.154 0.367 -0.213 -2.429 3.793 0.025 H2 #13 N1 #9 3.306 -0.021 0.076 -0.097 -4.561 3.563 0.030 H2 #13 O1 #11 3.262 -0.036 0.039 -0.075 -1.321 3.280 0.036 H2 #13 O2 #12 2.775 0.116 0.359 -0.242 -8.370 3.368 0.034 H4 #14 C1 #1 2.750 0.584 0.977 -0.393 3.133 3.793 0.025 H4 #14 C2 #2 2.782 0.507 0.872 -0.365 -4.080 3.793 0.025 H4 #14 C6 #6 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H4 #14 C7 #7 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H4 #14 C8 #8 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H4 #14 H2 #13 2.369 0.135 0.322 -0.187 3.089 2.970 0.022 H5 #15 C3 #3 3.419 -0.007 0.090 -0.097 0.581 3.793 0.025 H5 #15 C7 #7 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H5 #15 C8 #8 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H5 #15 H4 #14 2.449 0.072 0.223 -0.151 2.242 2.970 0.022 H6 #16 C3 #3 3.904 -0.024 0.017 -0.041 0.680 3.793 0.025 H6 #16 C4 #4 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H6 #16 C8 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #16 H5 #15 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H7 #17 C3 #3 3.420 -0.007 0.089 -0.097 0.581 3.793 0.025 H7 #17 C4 #4 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H7 #17 C5 #5 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H7 #17 H6 #16 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H8 #18 C1 #1 2.725 0.650 1.066 -0.417 3.161 3.793 0.025 H8 #18 C4 #4 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H8 #18 C5 #5 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H8 #18 C6 #6 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H8 #18 N1 #9 2.572 0.744 1.233 -0.489 -7.783 3.563 0.030 H8 #18 H7 #17 2.458 0.067 0.214 -0.148 2.235 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N-DIMETHYL-(TRIMETHYLSILYL)-AMINE (AT 116 DEG.K) 981051410 New Structure Name/Conformational Index: DICYIX ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI N1 #2 NR C1 #3 CR C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR H11 #8 HC H12 #9 HC H13 #10 HC H21 #11 HC H22 #12 HC H23 #13 HC H31 #14 HC H32 #15 HC H33 #16 HC H41 #17 HC H42 #18 HC H43 #19 HC H51 #20 HC H52 #21 HC H53 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 N1 #2 8 C1 #3 1 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 H11 #8 5 H12 #9 5 H13 #10 5 H21 #11 5 H22 #12 5 H23 #13 5 H31 #14 5 H32 #15 5 H33 #16 5 H41 #17 5 H42 #18 5 H43 #19 5 H51 #20 5 H52 #21 5 H53 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H11 #8 0.000 H12 #9 0.000 H13 #10 0.000 H21 #11 0.000 H22 #12 0.000 H23 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000 H52 #21 0.000 H53 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.589 N1 #2 -0.887 C1 #3 -0.081 C2 #4 -0.081 C3 #5 -0.081 C4 #6 0.270 C5 #7 0.270 H11 #8 0.000 H12 #9 0.000 H13 #10 0.000 H21 #11 0.000 H22 #12 0.000 H23 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H51 #20 0.000 H52 #21 0.000 H53 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -1.45479 Bond Stretching 1.89291 Angle Bending 1.89525 Out-of-Plane Bending 0.00000 Stretch-Bend -2.04123 Bond Torsion Rotatable Bonds -0.15510 Ring Bonds 0.00000 Total Torsion -0.15510 Nonbonded vdW Repulsion 16.77182 vdW Attraction -11.23844 Net vdW 5.53338 Electrostatic -8.58000 RMS gradient = 1.83E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 N1 #2 19 8 0 1.747 1.700 0.047 0.617 4.254 SI1 #1 C1 #3 19 1 0 1.871 1.830 0.041 0.318 2.866 SI1 #1 C2 #4 19 1 0 1.870 1.830 0.040 0.299 2.866 SI1 #1 C3 #5 19 1 0 1.871 1.830 0.041 0.317 2.866 N1 #2 C4 #6 8 1 0 1.472 1.451 0.021 0.157 5.084 N1 #2 C5 #7 8 1 0 1.472 1.451 0.021 0.158 5.084 C1 #3 H11 #8 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #3 H12 #9 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #3 H13 #10 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #4 H21 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #4 H22 #12 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #4 H23 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #5 H31 #14 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 H32 #15 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 H33 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #6 H41 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #6 H42 #18 1 5 0 1.097 1.093 0.004 0.004 4.766 C4 #6 H43 #19 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #7 H51 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #7 H52 #21 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #7 H53 #22 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 1.8929 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 SI1 #1 C1 8 19 1 0 109.536 111.521 -1.985 0.063 0.716 N1 SI1 #1 C2 8 19 1 0 108.789 111.521 -2.732 0.119 0.716 N1 SI1 #1 C3 8 19 1 0 109.535 111.521 -1.986 0.063 0.716 C1 SI1 #1 C2 1 19 1 0 109.917 113.339 -3.422 0.162 0.616 C1 SI1 #1 C3 1 19 1 0 109.135 113.339 -4.204 0.246 0.616 C2 SI1 #1 C3 1 19 1 0 109.916 113.339 -3.423 0.162 0.616 SI1 N1 #2 C4 19 8 1 0 120.632 122.759 -2.127 0.078 0.779 SI1 N1 #2 C5 19 8 1 0 120.634 122.759 -2.125 0.078 0.779 C4 N1 #2 C5 1 8 1 0 107.987 107.018 0.969 0.022 1.090 SI1 C1 #3 H11 19 1 5 0 110.544 113.195 -2.651 0.071 0.450 SI1 C1 #3 H12 19 1 5 0 111.182 113.195 -2.013 0.041 0.450 SI1 C1 #3 H13 19 1 5 0 110.895 113.195 -2.300 0.053 0.450 H11 C1 #3 H12 5 1 5 0 107.844 108.836 -0.992 0.011 0.516 H11 C1 #3 H13 5 1 5 0 108.020 108.836 -0.816 0.008 0.516 H12 C1 #3 H13 5 1 5 0 108.233 108.836 -0.603 0.004 0.516 SI1 C2 #4 H21 19 1 5 0 110.663 113.195 -2.532 0.064 0.450 SI1 C2 #4 H22 19 1 5 0 110.954 113.195 -2.241 0.050 0.450 SI1 C2 #4 H23 19 1 5 0 110.950 113.195 -2.245 0.050 0.450 H21 C2 #4 H22 5 1 5 0 108.014 108.836 -0.822 0.008 0.516 H21 C2 #4 H23 5 1 5 0 108.010 108.836 -0.826 0.008 0.516 H22 C2 #4 H23 5 1 5 0 108.130 108.836 -0.706 0.006 0.516 SI1 C3 #5 H31 19 1 5 0 110.544 113.195 -2.651 0.071 0.450 SI1 C3 #5 H32 19 1 5 0 110.895 113.195 -2.300 0.053 0.450 SI1 C3 #5 H33 19 1 5 0 111.183 113.195 -2.012 0.040 0.450 H31 C3 #5 H32 5 1 5 0 108.022 108.836 -0.814 0.008 0.516 H31 C3 #5 H33 5 1 5 0 107.841 108.836 -0.995 0.011 0.516 H32 C3 #5 H33 5 1 5 0 108.234 108.836 -0.602 0.004 0.516 N1 C4 #6 H41 8 1 5 0 111.514 110.297 1.217 0.021 0.653 N1 C4 #6 H42 8 1 5 0 111.252 110.297 0.955 0.013 0.653 N1 C4 #6 H43 8 1 5 0 111.483 110.297 1.186 0.020 0.653 H41 C4 #6 H42 5 1 5 0 105.745 108.836 -3.091 0.110 0.516 H41 C4 #6 H43 5 1 5 0 108.222 108.836 -0.614 0.004 0.516 H42 C4 #6 H43 5 1 5 0 108.389 108.836 -0.447 0.002 0.516 N1 C5 #7 H51 8 1 5 0 111.512 110.297 1.215 0.021 0.653 N1 C5 #7 H52 8 1 5 0 111.478 110.297 1.181 0.020 0.653 N1 C5 #7 H53 8 1 5 0 111.257 110.297 0.960 0.013 0.653 H51 C5 #7 H52 5 1 5 0 108.221 108.836 -0.615 0.004 0.516 H51 C5 #7 H53 5 1 5 0 105.750 108.836 -3.086 0.110 0.516 H52 C5 #7 H53 5 1 5 0 108.388 108.836 -0.448 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 1.8952 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 SI1 #1 C1 8 19 1 0 109.536 -1.985 0.047 -0.070 0.300 C1 SI1 #1 N1 1 19 8 0 109.536 -1.985 0.041 -0.061 0.300 N1 SI1 #1 C2 8 19 1 0 108.789 -2.732 0.047 -0.097 0.300 C2 SI1 #1 N1 1 19 8 0 108.789 -2.732 0.040 -0.082 0.300 N1 SI1 #1 C3 8 19 1 0 109.535 -1.986 0.047 -0.070 0.300 C3 SI1 #1 N1 1 19 8 0 109.535 -1.986 0.041 -0.061 0.300 C1 SI1 #1 C2 1 19 1 0 109.917 -3.422 0.041 -0.105 0.300 C2 SI1 #1 C1 1 19 1 0 109.917 -3.422 0.040 -0.102 0.300 C1 SI1 #1 C3 1 19 1 0 109.135 -4.204 0.041 -0.130 0.300 C3 SI1 #1 C1 1 19 1 0 109.135 -4.204 0.041 -0.129 0.300 C2 SI1 #1 C3 1 19 1 0 109.916 -3.423 0.040 -0.102 0.300 C3 SI1 #1 C2 1 19 1 0 109.916 -3.423 0.041 -0.105 0.300 SI1 N1 #2 C4 19 8 1 0 120.632 -2.127 0.047 -0.126 0.500 C4 N1 #2 SI1 1 8 19 0 120.632 -2.127 0.021 -0.034 0.300 SI1 N1 #2 C5 19 8 1 0 120.634 -2.125 0.047 -0.125 0.500 C5 N1 #2 SI1 1 8 19 0 120.634 -2.125 0.021 -0.034 0.300 C4 N1 #2 C5 1 8 1 0 107.987 0.969 0.021 0.016 0.312 C5 N1 #2 C4 1 8 1 0 107.987 0.969 0.021 0.016 0.312 SI1 C1 #3 H11 19 1 5 0 110.544 -2.651 0.041 -0.095 0.350 H11 C1 #3 SI1 5 1 19 0 110.544 -2.651 0.001 0.000 0.050 SI1 C1 #3 H12 19 1 5 0 111.182 -2.013 0.041 -0.072 0.350 H12 C1 #3 SI1 5 1 19 0 111.182 -2.013 0.001 0.000 0.050 SI1 C1 #3 H13 19 1 5 0 110.895 -2.300 0.041 -0.083 0.350 H13 C1 #3 SI1 5 1 19 0 110.895 -2.300 0.001 0.000 0.050 H11 C1 #3 H12 5 1 5 0 107.844 -0.992 0.001 0.000 0.115 H12 C1 #3 H11 5 1 5 0 107.844 -0.992 0.001 0.000 0.115 H11 C1 #3 H13 5 1 5 0 108.020 -0.816 0.001 0.000 0.115 H13 C1 #3 H11 5 1 5 0 108.020 -0.816 0.001 0.000 0.115 H12 C1 #3 H13 5 1 5 0 108.233 -0.603 0.001 0.000 0.115 H13 C1 #3 H12 5 1 5 0 108.233 -0.603 0.001 0.000 0.115 SI1 C2 #4 H21 19 1 5 0 110.663 -2.532 0.040 -0.088 0.350 H21 C2 #4 SI1 5 1 19 0 110.663 -2.532 0.001 0.000 0.050 SI1 C2 #4 H22 19 1 5 0 110.954 -2.241 0.040 -0.078 0.350 H22 C2 #4 SI1 5 1 19 0 110.954 -2.241 0.001 0.000 0.050 SI1 C2 #4 H23 19 1 5 0 110.950 -2.245 0.040 -0.078 0.350 H23 C2 #4 SI1 5 1 19 0 110.950 -2.245 0.001 0.000 0.050 H21 C2 #4 H22 5 1 5 0 108.014 -0.822 0.001 0.000 0.115 H22 C2 #4 H21 5 1 5 0 108.014 -0.822 0.001 0.000 0.115 H21 C2 #4 H23 5 1 5 0 108.010 -0.826 0.001 0.000 0.115 H23 C2 #4 H21 5 1 5 0 108.010 -0.826 0.001 0.000 0.115 H22 C2 #4 H23 5 1 5 0 108.130 -0.706 0.001 0.000 0.115 H23 C2 #4 H22 5 1 5 0 108.130 -0.706 0.001 0.000 0.115 SI1 C3 #5 H31 19 1 5 0 110.544 -2.651 0.041 -0.095 0.350 H31 C3 #5 SI1 5 1 19 0 110.544 -2.651 0.001 0.000 0.050 SI1 C3 #5 H32 19 1 5 0 110.895 -2.300 0.041 -0.083 0.350 H32 C3 #5 SI1 5 1 19 0 110.895 -2.300 0.001 0.000 0.050 SI1 C3 #5 H33 19 1 5 0 111.183 -2.012 0.041 -0.072 0.350 H33 C3 #5 SI1 5 1 19 0 111.183 -2.012 0.001 0.000 0.050 H31 C3 #5 H32 5 1 5 0 108.022 -0.814 0.001 0.000 0.115 H32 C3 #5 H31 5 1 5 0 108.022 -0.814 0.001 0.000 0.115 H31 C3 #5 H33 5 1 5 0 107.841 -0.995 0.001 0.000 0.115 H33 C3 #5 H31 5 1 5 0 107.841 -0.995 0.001 0.000 0.115 H32 C3 #5 H33 5 1 5 0 108.234 -0.602 0.001 0.000 0.115 H33 C3 #5 H32 5 1 5 0 108.234 -0.602 0.001 0.000 0.115 N1 C4 #6 H41 8 1 5 0 111.514 1.217 0.021 0.023 0.358 H41 C4 #6 N1 5 1 8 0 111.514 1.217 0.003 0.000 0.027 N1 C4 #6 H42 8 1 5 0 111.252 0.955 0.021 0.018 0.358 H42 C4 #6 N1 5 1 8 0 111.252 0.955 0.004 0.000 0.027 N1 C4 #6 H43 8 1 5 0 111.483 1.186 0.021 0.023 0.358 H43 C4 #6 N1 5 1 8 0 111.483 1.186 0.003 0.000 0.027 H41 C4 #6 H42 5 1 5 0 105.745 -3.091 0.003 -0.003 0.115 H42 C4 #6 H41 5 1 5 0 105.745 -3.091 0.004 -0.003 0.115 H41 C4 #6 H43 5 1 5 0 108.222 -0.614 0.003 -0.001 0.115 H43 C4 #6 H41 5 1 5 0 108.222 -0.614 0.003 -0.001 0.115 H42 C4 #6 H43 5 1 5 0 108.389 -0.447 0.004 0.000 0.115 H43 C4 #6 H42 5 1 5 0 108.389 -0.447 0.003 0.000 0.115 N1 C5 #7 H51 8 1 5 0 111.512 1.215 0.021 0.023 0.358 H51 C5 #7 N1 5 1 8 0 111.512 1.215 0.003 0.000 0.027 N1 C5 #7 H52 8 1 5 0 111.478 1.181 0.021 0.023 0.358 H52 C5 #7 N1 5 1 8 0 111.478 1.181 0.003 0.000 0.027 N1 C5 #7 H53 8 1 5 0 111.257 0.960 0.021 0.018 0.358 H53 C5 #7 N1 5 1 8 0 111.257 0.960 0.003 0.000 0.027 H51 C5 #7 H52 5 1 5 0 108.221 -0.615 0.003 -0.001 0.115 H52 C5 #7 H51 5 1 5 0 108.221 -0.615 0.003 -0.001 0.115 H51 C5 #7 H53 5 1 5 0 105.750 -3.086 0.003 -0.003 0.115 H53 C5 #7 H51 5 1 5 0 105.750 -3.086 0.003 -0.003 0.115 H52 C5 #7 H53 5 1 5 0 108.388 -0.448 0.003 0.000 0.115 H53 C5 #7 H52 5 1 5 0 108.388 -0.448 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.0412 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- SI1 N1 C4 C5 #7 19 8 1 1 -33.456 0.000 0.000 SI1 N1 C5 C4 #6 19 8 1 1 33.457 0.000 0.000 C4 N1 C5 SI1 #1 1 8 1 19 -29.917 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 N1 #2 C4 #6 H41 19 8 1 5 0 -47.185 -0.107 0.000 -0.300 0.500 SI1 N1 #2 C4 #6 H42 19 8 1 5 0 -164.977 0.053 0.000 -0.300 0.500 SI1 N1 #2 C4 #6 H43 19 8 1 5 0 73.904 -0.214 0.000 -0.300 0.500 SI1 N1 #2 C5 #7 H51 19 8 1 5 0 47.180 -0.107 0.000 -0.300 0.500 SI1 N1 #2 C5 #7 H52 19 8 1 5 0 -73.902 -0.214 0.000 -0.300 0.500 SI1 N1 #2 C5 #7 H53 19 8 1 5 0 164.981 0.053 0.000 -0.300 0.500 N1 SI1 #1 C1 #3 H11 8 19 1 5 0 -176.046 0.002 0.000 0.000 0.150 N1 SI1 #1 C1 #3 H12 8 19 1 5 0 64.208 0.002 0.000 0.000 0.150 N1 SI1 #1 C1 #3 H13 8 19 1 5 0 -56.264 0.001 0.000 0.000 0.150 N1 SI1 #1 C2 #4 H21 8 19 1 5 0 -179.998 0.000 0.000 0.000 0.150 N1 SI1 #1 C2 #4 H22 8 19 1 5 0 60.112 0.000 0.000 0.000 0.150 N1 SI1 #1 C2 #4 H23 8 19 1 5 0 -60.115 0.000 0.000 0.000 0.150 N1 SI1 #1 C3 #5 H31 8 19 1 5 0 176.048 0.002 0.000 0.000 0.150 N1 SI1 #1 C3 #5 H32 8 19 1 5 0 56.265 0.001 0.000 0.000 0.150 N1 SI1 #1 C3 #5 H33 8 19 1 5 0 -64.208 0.002 0.000 0.000 0.150 C1 SI1 #1 N1 #2 C4 1 19 8 1 0 169.757 0.016 0.000 0.000 0.225 C1 SI1 #1 N1 #2 C5 1 19 8 1 0 -50.089 0.015 0.000 0.000 0.225 C1 SI1 #1 C2 #4 H21 1 19 1 5 0 -60.067 0.000 0.000 0.000 0.150 C1 SI1 #1 C2 #4 H22 1 19 1 5 0 -179.957 0.000 0.000 0.000 0.150 C1 SI1 #1 C2 #4 H23 1 19 1 5 0 59.816 0.000 0.000 0.000 0.150 C1 SI1 #1 C3 #5 H31 1 19 1 5 0 56.137 0.002 0.000 0.000 0.150 C1 SI1 #1 C3 #5 H32 1 19 1 5 0 -63.647 0.001 0.000 0.000 0.150 C1 SI1 #1 C3 #5 H33 1 19 1 5 0 175.880 0.002 0.000 0.000 0.150 C2 SI1 #1 N1 #2 C4 1 19 8 1 0 -70.075 0.015 0.000 0.000 0.225 C2 SI1 #1 N1 #2 C5 1 19 8 1 0 70.079 0.015 0.000 0.000 0.225 C2 SI1 #1 C1 #3 H11 1 19 1 5 0 64.478 0.002 0.000 0.000 0.150 C2 SI1 #1 C1 #3 H12 1 19 1 5 0 -55.269 0.002 0.000 0.000 0.150 C2 SI1 #1 C1 #3 H13 1 19 1 5 0 -175.741 0.002 0.000 0.000 0.150 C2 SI1 #1 C3 #5 H31 1 19 1 5 0 -64.476 0.002 0.000 0.000 0.150 C2 SI1 #1 C3 #5 H32 1 19 1 5 0 175.741 0.002 0.000 0.000 0.150 C2 SI1 #1 C3 #5 H33 1 19 1 5 0 55.268 0.002 0.000 0.000 0.150 C3 SI1 #1 N1 #2 C4 1 19 8 1 0 50.091 0.015 0.000 0.000 0.225 C3 SI1 #1 N1 #2 C5 1 19 8 1 0 -169.755 0.016 0.000 0.000 0.225 C3 SI1 #1 C1 #3 H11 1 19 1 5 0 -56.134 0.002 0.000 0.000 0.150 C3 SI1 #1 C1 #3 H12 1 19 1 5 0 -175.881 0.002 0.000 0.000 0.150 C3 SI1 #1 C1 #3 H13 1 19 1 5 0 63.647 0.001 0.000 0.000 0.150 C3 SI1 #1 C2 #4 H21 1 19 1 5 0 60.073 0.000 0.000 0.000 0.150 C3 SI1 #1 C2 #4 H22 1 19 1 5 0 -59.818 0.000 0.000 0.000 0.150 C3 SI1 #1 C2 #4 H23 1 19 1 5 0 179.955 0.000 0.000 0.000 0.150 C4 N1 #2 C5 #7 H51 1 8 1 5 0 -168.246 0.040 0.393 -0.385 0.562 C4 N1 #2 C5 #7 H52 1 8 1 5 0 70.673 -0.039 0.393 -0.385 0.562 C4 N1 #2 C5 #7 H53 1 8 1 5 0 -50.445 0.127 0.393 -0.385 0.562 C5 N1 #2 C4 #6 H41 1 8 1 5 0 168.240 0.040 0.393 -0.385 0.562 C5 N1 #2 C4 #6 H42 1 8 1 5 0 50.448 0.127 0.393 -0.385 0.562 C5 N1 #2 C4 #6 H43 1 8 1 5 0 -70.672 -0.039 0.393 -0.385 0.562 TOTAL TORSION STRAIN ENERGY = -0.1551 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -3.202 5.533 16.772 -11.238 -8.580 -0.155 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #6 C1 #3 4.343 -0.052 0.019 -0.071 -1.232 3.938 0.068 C4 #6 C2 #4 3.580 -0.029 0.223 -0.252 -1.491 3.938 0.068 C4 #6 C3 #5 3.406 0.056 0.405 -0.349 -1.566 3.938 0.068 C5 #7 C1 #3 3.406 0.056 0.405 -0.349 -1.566 3.938 0.068 C5 #7 C2 #4 3.580 -0.029 0.223 -0.252 -1.491 3.938 0.068 C5 #7 C3 #5 4.343 -0.052 0.019 -0.071 -1.232 3.938 0.068 H11 #8 N1 #2 3.897 -0.025 0.013 -0.037 0.000 3.667 0.028 H11 #8 C2 #4 3.309 -0.017 0.080 -0.097 0.000 3.599 0.028 H11 #8 C3 #5 3.222 -0.004 0.111 -0.115 0.000 3.599 0.028 H12 #9 N1 #2 3.227 0.008 0.135 -0.127 0.000 3.667 0.028 H12 #9 C2 #4 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028 H12 #9 C5 #7 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 H13 #10 N1 #2 3.159 0.027 0.173 -0.146 0.000 3.667 0.028 H13 #10 C3 #5 3.290 -0.015 0.086 -0.101 0.000 3.599 0.028 H13 #10 C5 #7 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028 H21 #11 N1 #2 3.888 -0.025 0.013 -0.038 0.000 3.667 0.028 H21 #11 C1 #3 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028 H21 #11 C3 #5 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028 H21 #11 H11 #8 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022 H22 #12 N1 #2 3.173 0.023 0.165 -0.142 0.000 3.667 0.028 H22 #12 C3 #5 3.276 -0.013 0.091 -0.104 0.000 3.599 0.028 H22 #12 C4 #6 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028 H23 #13 N1 #2 3.173 0.023 0.165 -0.142 0.000 3.667 0.028 H23 #13 C1 #3 3.276 -0.013 0.091 -0.104 0.000 3.599 0.028 H23 #13 C5 #7 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028 H23 #13 H12 #9 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022 H31 #14 N1 #2 3.897 -0.025 0.013 -0.037 0.000 3.667 0.028 H31 #14 C1 #3 3.222 -0.004 0.111 -0.115 0.000 3.599 0.028 H31 #14 C2 #4 3.309 -0.017 0.080 -0.097 0.000 3.599 0.028 H31 #14 H11 #8 3.012 -0.021 0.018 -0.039 0.000 2.970 0.022 H31 #14 H21 #11 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022 H32 #15 N1 #2 3.159 0.027 0.173 -0.146 0.000 3.667 0.028 H32 #15 C1 #3 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028 H32 #15 C4 #6 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028 H33 #16 N1 #2 3.227 0.008 0.135 -0.127 0.000 3.667 0.028 H33 #16 C2 #4 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028 H33 #16 C4 #6 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 H33 #16 H22 #12 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022 H41 #17 SI1 #1 2.976 1.299 2.006 -0.707 0.000 4.290 0.033 H41 #17 C2 #4 3.874 -0.024 0.011 -0.035 0.000 3.599 0.028 H41 #17 C3 #5 2.919 0.130 0.349 -0.219 0.000 3.599 0.028 H41 #17 C5 #7 3.350 -0.020 0.069 -0.090 0.000 3.599 0.028 H41 #17 H32 #15 3.029 -0.021 0.017 -0.038 0.000 2.970 0.022 H41 #17 H33 #16 2.488 0.050 0.186 -0.136 0.000 2.970 0.022 H42 #18 SI1 #1 3.727 0.023 0.189 -0.167 0.000 4.290 0.033 H42 #18 C5 #7 2.566 0.809 1.309 -0.500 0.000 3.599 0.028 H43 #19 SI1 #1 3.176 0.613 1.080 -0.467 0.000 4.290 0.033 H43 #19 C2 #4 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028 H43 #19 C5 #7 2.734 0.367 0.700 -0.333 0.000 3.599 0.028 H43 #19 H22 #12 2.849 -0.020 0.037 -0.057 0.000 2.970 0.022 H51 #20 SI1 #1 2.976 1.299 2.005 -0.707 0.000 4.290 0.033 H51 #20 C1 #3 2.919 0.130 0.349 -0.219 0.000 3.599 0.028 H51 #20 C2 #4 3.874 -0.024 0.011 -0.035 0.000 3.599 0.028 H51 #20 C4 #6 3.350 -0.020 0.069 -0.090 0.000 3.599 0.028 H51 #20 H12 #9 2.488 0.050 0.186 -0.136 0.000 2.970 0.022 H51 #20 H13 #10 3.029 -0.021 0.017 -0.038 0.000 2.970 0.022 H52 #21 SI1 #1 3.176 0.613 1.080 -0.467 0.000 4.290 0.033 H52 #21 C2 #4 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028 H52 #21 C4 #6 2.734 0.367 0.700 -0.333 0.000 3.599 0.028 H52 #21 H23 #13 2.849 -0.020 0.037 -0.057 0.000 2.970 0.022 H52 #21 H42 #18 3.019 -0.021 0.017 -0.039 0.000 2.970 0.022 H52 #21 H43 #19 2.634 0.001 0.096 -0.094 0.000 2.970 0.022 H53 #22 SI1 #1 3.727 0.023 0.189 -0.167 0.000 4.290 0.033 H53 #22 C4 #6 2.566 0.809 1.309 -0.499 0.000 3.599 0.028 H53 #22 H42 #18 2.260 0.277 0.530 -0.253 0.000 2.970 0.022 H53 #22 H43 #19 3.019 -0.021 0.017 -0.039 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,2-DICHLORO-N-(CHLORO-(DIMETHYLAMINO)-METHYLENE)-MALONAMOY 981051410 New Structure Name/Conformational Index: DICYOD ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL O1 #5 O=C O2 #6 O=CN N1 #7 N=C N2 #8 NC=N C1 #9 C=O C2 #10 CR C3 #11 C=ON C4 #12 C=N C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR H51 #17 HC H52 #18 HC H61 #19 HC H62 #20 HC H63 #21 HC H71 #22 HC H72 #23 HC H81 #24 HC H82 #25 HC H83 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12 O1 #5 7 O2 #6 7 N1 #7 9 N2 #8 40 C1 #9 3 C2 #10 1 C3 #11 3 C4 #12 3 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1 H51 #17 5 H52 #18 5 H61 #19 5 H62 #20 5 H63 #21 5 H71 #22 5 H72 #23 5 H81 #24 5 H82 #25 5 H83 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000 O1 #5 0.000 O2 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000 H63 #21 0.000 H71 #22 0.000 H72 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.209 CL2 #2 -0.290 CL3 #3 -0.290 CL4 #4 -0.209 O1 #5 -0.570 O2 #6 -0.570 N1 #7 -0.661 N2 #8 -0.788 C1 #9 0.718 C2 #10 0.702 C3 #11 0.720 C4 #12 0.709 C5 #13 0.369 C6 #14 0.000 C7 #15 0.369 C8 #16 0.000 H51 #17 0.000 H52 #18 0.000 H61 #19 0.000 H62 #20 0.000 H63 #21 0.000 H71 #22 0.000 H72 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 14.86819 Bond Stretching 2.29521 Angle Bending 7.87683 Out-of-Plane Bending 0.19974 Stretch-Bend 0.44621 Bond Torsion Rotatable Bonds 2.83032 Ring Bonds 0.00000 Total Torsion 2.83032 Nonbonded vdW Repulsion 55.67966 vdW Attraction -35.18160 Net vdW 20.49805 Electrostatic -19.27817 RMS gradient = 2.91E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #9 12 3 0 1.759 1.715 0.044 0.432 3.449 CL2 #2 C2 #10 12 1 0 1.804 1.773 0.031 0.193 2.974 CL3 #3 C2 #10 12 1 0 1.796 1.773 0.023 0.112 2.974 CL4 #4 C4 #12 12 3 0 1.730 1.715 0.015 0.054 3.449 O1 #5 C1 #9 7 3 0 1.231 1.222 0.009 0.076 12.950 O2 #6 C3 #11 7 3 0 1.229 1.222 0.007 0.040 12.950 N1 #7 C3 #11 9 3 1 1.378 1.364 0.014 0.084 6.273 N1 #7 C4 #12 9 3 0 1.301 1.290 0.011 0.079 10.077 N2 #8 C4 #12 40 3 0 1.388 1.370 0.018 0.131 6.110 N2 #8 C5 #13 40 1 0 1.465 1.446 0.019 0.121 4.922 N2 #8 C7 #15 40 1 0 1.468 1.446 0.022 0.160 4.922 C1 #9 C2 #10 3 1 0 1.523 1.492 0.031 0.281 4.190 C2 #10 C3 #11 1 3 0 1.530 1.492 0.038 0.408 4.190 C5 #13 C6 #14 1 1 0 1.521 1.508 0.013 0.051 4.258 C5 #13 H51 #17 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #13 H52 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #14 H61 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #14 H62 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #14 H63 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #15 C8 #16 1 1 0 1.521 1.508 0.013 0.049 4.258 C7 #15 H71 #22 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #15 H72 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #16 H81 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #16 H82 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #16 H83 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.2952 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 N1 #7 C4 3 9 3 1 119.414 111.488 7.926 1.566 1.204 C4 N2 #8 C5 3 40 1 0 124.580 118.319 6.261 0.827 1.007 C4 N2 #8 C7 3 40 1 0 120.106 118.319 1.787 0.070 1.007 C5 N2 #8 C7 1 40 1 0 115.292 113.703 1.589 0.058 1.064 CL1 C1 #9 O1 12 3 7 0 122.618 130.049 -7.431 1.253 0.984 CL1 C1 #9 C2 12 3 1 0 113.649 113.972 -0.323 0.002 1.007 O1 C1 #9 C2 7 3 1 0 123.702 124.410 -0.708 0.010 0.938 CL2 C2 #10 CL3 12 1 12 0 107.219 110.422 -3.203 0.252 1.096 CL2 C2 #10 C1 12 1 3 0 110.314 106.064 4.250 0.436 1.136 CL2 C2 #10 C3 12 1 3 0 107.830 106.064 1.766 0.077 1.136 CL3 C2 #10 C1 12 1 3 0 108.071 106.064 2.007 0.099 1.136 CL3 C2 #10 C3 12 1 3 0 111.358 106.064 5.294 0.672 1.136 C1 C2 #10 C3 3 1 3 0 111.951 111.746 0.205 0.001 0.974 O2 C3 #11 N1 7 3 9 1 122.014 127.084 -5.070 0.669 1.147 O2 C3 #11 C2 7 3 1 0 123.318 124.410 -1.092 0.025 0.938 N1 C3 #11 C2 9 3 1 1 114.488 115.132 -0.644 0.009 1.038 CL4 C4 #12 N1 12 3 9 0 121.478 118.046 3.432 0.266 1.056 CL4 C4 #12 N2 12 3 40 0 116.888 115.284 1.604 0.061 1.095 N1 C4 #12 N2 9 3 40 0 121.609 128.078 -6.469 0.809 0.844 N2 C5 #13 C6 40 1 1 0 110.657 108.678 1.979 0.096 1.130 N2 C5 #13 H51 40 1 5 0 110.074 109.870 0.204 0.001 0.719 N2 C5 #13 H52 40 1 5 0 111.634 109.870 1.764 0.048 0.719 C6 C5 #13 H51 1 1 5 0 108.727 110.549 -1.822 0.047 0.636 C6 C5 #13 H52 1 1 5 0 110.569 110.549 0.020 0.000 0.636 H51 C5 #13 H52 5 1 5 0 104.999 108.836 -3.837 0.171 0.516 C5 C6 #14 H61 1 1 5 0 111.663 110.549 1.114 0.017 0.636 C5 C6 #14 H62 1 1 5 0 110.224 110.549 -0.325 0.001 0.636 C5 C6 #14 H63 1 1 5 0 111.033 110.549 0.484 0.003 0.636 H61 C6 #14 H62 5 1 5 0 108.092 108.836 -0.744 0.006 0.516 H61 C6 #14 H63 5 1 5 0 107.627 108.836 -1.209 0.017 0.516 H62 C6 #14 H63 5 1 5 0 108.066 108.836 -0.770 0.007 0.516 N2 C7 #15 C8 40 1 1 0 110.646 108.678 1.968 0.095 1.130 N2 C7 #15 H71 40 1 5 0 110.763 109.870 0.893 0.012 0.719 N2 C7 #15 H72 40 1 5 0 110.385 109.870 0.515 0.004 0.719 C8 C7 #15 H71 1 1 5 0 110.041 110.549 -0.508 0.004 0.636 C8 C7 #15 H72 1 1 5 0 109.237 110.549 -1.312 0.024 0.636 H71 C7 #15 H72 5 1 5 0 105.645 108.836 -3.191 0.118 0.516 C7 C8 #16 H81 1 1 5 0 111.401 110.549 0.852 0.010 0.636 C7 C8 #16 H82 1 1 5 0 110.255 110.549 -0.294 0.001 0.636 C7 C8 #16 H83 1 1 5 0 111.106 110.549 0.557 0.004 0.636 H81 C8 #16 H82 5 1 5 0 108.072 108.836 -0.764 0.007 0.516 H81 C8 #16 H83 5 1 5 0 107.736 108.836 -1.100 0.014 0.516 H82 C8 #16 H83 5 1 5 0 108.144 108.836 -0.692 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 7.8768 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 N1 #7 C4 3 9 3 1 119.414 7.926 0.014 0.083 0.300 C4 N1 #7 C3 3 9 3 1 119.414 7.926 0.011 0.063 0.300 C4 N2 #8 C5 3 40 1 0 124.580 6.261 0.018 0.083 0.300 C5 N2 #8 C4 1 40 3 0 124.580 6.261 0.019 0.089 0.300 C4 N2 #8 C7 3 40 1 0 120.106 1.787 0.018 0.024 0.300 C7 N2 #8 C4 1 40 3 0 120.106 1.787 0.022 0.029 0.300 C5 N2 #8 C7 1 40 1 0 115.292 1.589 0.019 0.023 0.300 C7 N2 #8 C5 1 40 1 0 115.292 1.589 0.022 0.026 0.300 CL1 C1 #9 O1 12 3 7 0 122.618 -7.431 0.044 -0.407 0.500 O1 C1 #9 CL1 7 3 12 0 122.618 -7.431 0.009 -0.051 0.300 CL1 C1 #9 C2 12 3 1 0 113.649 -0.323 0.044 -0.018 0.500 C2 C1 #9 CL1 1 3 12 0 113.649 -0.323 0.031 -0.008 0.300 O1 C1 #9 C2 7 3 1 0 123.702 -0.708 0.009 -0.014 0.856 C2 C1 #9 O1 1 3 7 0 123.702 -0.708 0.031 -0.009 0.154 CL2 C2 #10 CL3 12 1 12 0 107.219 -3.203 0.031 -0.127 0.508 CL3 C2 #10 CL2 12 1 12 0 107.219 -3.203 0.023 -0.096 0.508 CL2 C2 #10 C1 12 1 3 0 110.314 4.250 0.031 0.165 0.500 C1 C2 #10 CL2 3 1 12 0 110.314 4.250 0.031 0.101 0.300 CL2 C2 #10 C3 12 1 3 0 107.830 1.766 0.031 0.069 0.500 C3 C2 #10 CL2 3 1 12 0 107.830 1.766 0.038 0.051 0.300 CL3 C2 #10 C1 12 1 3 0 108.071 2.007 0.023 0.059 0.500 C1 C2 #10 CL3 3 1 12 0 108.071 2.007 0.031 0.048 0.300 CL3 C2 #10 C3 12 1 3 0 111.358 5.294 0.023 0.156 0.500 C3 C2 #10 CL3 3 1 12 0 111.358 5.294 0.038 0.152 0.300 C1 C2 #10 C3 3 1 3 0 111.951 0.205 0.031 0.005 0.300 C3 C2 #10 C1 3 1 3 0 111.951 0.205 0.038 0.006 0.300 O2 C3 #11 N1 7 3 9 2 122.014 -5.070 0.007 -0.025 0.300 N1 C3 #11 O2 9 3 7 2 122.014 -5.070 0.014 -0.053 0.300 O2 C3 #11 C2 7 3 1 0 123.318 -1.092 0.007 -0.015 0.856 C2 C3 #11 O2 1 3 7 0 123.318 -1.092 0.038 -0.016 0.154 N1 C3 #11 C2 9 3 1 2 114.488 -0.644 0.014 -0.007 0.300 C2 C3 #11 N1 1 3 9 2 114.488 -0.644 0.038 -0.019 0.300 CL4 C4 #12 N1 12 3 9 0 121.478 3.432 0.015 0.064 0.500 N1 C4 #12 CL4 9 3 12 0 121.478 3.432 0.011 0.027 0.300 CL4 C4 #12 N2 12 3 40 0 116.888 1.604 0.015 0.030 0.500 N2 C4 #12 CL4 40 3 12 0 116.888 1.604 0.018 0.021 0.300 N1 C4 #12 N2 9 3 40 0 121.609 -6.469 0.011 -0.116 0.680 N2 C4 #12 N1 40 3 9 0 121.609 -6.469 0.018 -0.074 0.260 N2 C5 #13 C6 40 1 1 0 110.657 1.979 0.019 0.028 0.300 C6 C5 #13 N2 1 1 40 0 110.657 1.979 0.013 0.020 0.300 N2 C5 #13 H51 40 1 5 0 110.074 0.204 0.019 0.003 0.335 H51 C5 #13 N2 5 1 40 0 110.074 0.204 0.004 0.000 0.023 N2 C5 #13 H52 40 1 5 0 111.634 1.764 0.019 0.028 0.335 H52 C5 #13 N2 5 1 40 0 111.634 1.764 0.002 0.000 0.023 C6 C5 #13 H51 1 1 5 0 108.727 -1.822 0.013 -0.014 0.227 H51 C5 #13 C6 5 1 1 0 108.727 -1.822 0.004 -0.001 0.070 C6 C5 #13 H52 1 1 5 0 110.569 0.020 0.013 0.000 0.227 H52 C5 #13 C6 5 1 1 0 110.569 0.020 0.002 0.000 0.070 H51 C5 #13 H52 5 1 5 0 104.999 -3.837 0.004 -0.005 0.115 H52 C5 #13 H51 5 1 5 0 104.999 -3.837 0.002 -0.002 0.115 C5 C6 #14 H61 1 1 5 0 111.663 1.114 0.013 0.008 0.227 H61 C6 #14 C5 5 1 1 0 111.663 1.114 0.001 0.000 0.070 C5 C6 #14 H62 1 1 5 0 110.224 -0.325 0.013 -0.002 0.227 H62 C6 #14 C5 5 1 1 0 110.224 -0.325 0.001 0.000 0.070 C5 C6 #14 H63 1 1 5 0 111.033 0.484 0.013 0.004 0.227 H63 C6 #14 C5 5 1 1 0 111.033 0.484 0.002 0.000 0.070 H61 C6 #14 H62 5 1 5 0 108.092 -0.744 0.001 0.000 0.115 H62 C6 #14 H61 5 1 5 0 108.092 -0.744 0.001 0.000 0.115 H61 C6 #14 H63 5 1 5 0 107.627 -1.209 0.001 0.000 0.115 H63 C6 #14 H61 5 1 5 0 107.627 -1.209 0.002 -0.001 0.115 H62 C6 #14 H63 5 1 5 0 108.066 -0.770 0.001 0.000 0.115 H63 C6 #14 H62 5 1 5 0 108.066 -0.770 0.002 0.000 0.115 N2 C7 #15 C8 40 1 1 0 110.646 1.968 0.022 0.032 0.300 C8 C7 #15 N2 1 1 40 0 110.646 1.968 0.013 0.019 0.300 N2 C7 #15 H71 40 1 5 0 110.763 0.893 0.022 0.016 0.335 H71 C7 #15 N2 5 1 40 0 110.763 0.893 0.003 0.000 0.023 N2 C7 #15 H72 40 1 5 0 110.385 0.515 0.022 0.009 0.335 H72 C7 #15 N2 5 1 40 0 110.385 0.515 0.004 0.000 0.023 C8 C7 #15 H71 1 1 5 0 110.041 -0.508 0.013 -0.004 0.227 H71 C7 #15 C8 5 1 1 0 110.041 -0.508 0.003 0.000 0.070 C8 C7 #15 H72 1 1 5 0 109.237 -1.312 0.013 -0.010 0.227 H72 C7 #15 C8 5 1 1 0 109.237 -1.312 0.004 -0.001 0.070 H71 C7 #15 H72 5 1 5 0 105.645 -3.191 0.003 -0.003 0.115 H72 C7 #15 H71 5 1 5 0 105.645 -3.191 0.004 -0.004 0.115 C7 C8 #16 H81 1 1 5 0 111.401 0.852 0.013 0.006 0.227 H81 C8 #16 C7 5 1 1 0 111.401 0.852 0.002 0.000 0.070 C7 C8 #16 H82 1 1 5 0 110.255 -0.294 0.013 -0.002 0.227 H82 C8 #16 C7 5 1 1 0 110.255 -0.294 0.001 0.000 0.070 C7 C8 #16 H83 1 1 5 0 111.106 0.557 0.013 0.004 0.227 H83 C8 #16 C7 5 1 1 0 111.106 0.557 0.002 0.000 0.070 H81 C8 #16 H82 5 1 5 0 108.072 -0.764 0.002 0.000 0.115 H82 C8 #16 H81 5 1 5 0 108.072 -0.764 0.001 0.000 0.115 H81 C8 #16 H83 5 1 5 0 107.736 -1.100 0.002 -0.001 0.115 H83 C8 #16 H81 5 1 5 0 107.736 -1.100 0.002 -0.001 0.115 H82 C8 #16 H83 5 1 5 0 108.144 -0.692 0.001 0.000 0.115 H83 C8 #16 H82 5 1 5 0 108.144 -0.692 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4462 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N2 C5 C7 #15 3 40 1 1 -1.561 0.000 -0.005 C4 N2 C7 C5 #13 3 40 1 1 1.486 0.000 -0.005 C5 N2 C7 C4 #12 1 40 1 3 -1.422 0.000 -0.005 CL1 C1 O1 C2 #10 12 3 7 1 -1.778 0.009 0.130 CL1 C1 C2 O1 #5 12 3 1 7 1.635 0.008 0.130 O1 C1 C2 CL1 #1 7 3 1 12 -1.800 0.009 0.130 O2 C3 N1 C2 #10 7 3 9 1 -4.308 0.053 0.130 O2 C3 C2 N1 #7 7 3 1 9 4.371 0.054 0.130 N1 C3 C2 O2 #6 9 3 1 7 -4.013 0.046 0.130 CL4 C4 N1 N2 #8 12 3 9 40 -1.603 0.007 0.130 CL4 C4 N2 N1 #7 12 3 40 9 1.533 0.007 0.130 N1 C4 N2 CL4 #4 9 3 40 12 -1.606 0.007 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1997 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #9 C2 #10 CL2 12 3 1 12 0 170.808 0.027 0.000 0.400 0.300 CL1 C1 #9 C2 #10 CL3 12 3 1 12 0 -72.266 0.393 0.000 0.400 0.300 CL1 C1 #9 C2 #10 C3 12 3 1 3 0 50.727 0.257 0.000 0.400 0.300 CL2 C2 #10 C1 #9 O1 12 1 3 7 0 -11.156 0.382 0.000 0.400 0.400 CL2 C2 #10 C3 #11 O2 12 1 3 7 0 119.829 0.701 0.000 0.400 0.400 CL2 C2 #10 C3 #11 N1 12 1 3 9 2 -64.976 0.416 0.000 0.500 0.350 CL3 C2 #10 C1 #9 O1 12 1 3 7 0 105.769 0.717 0.000 0.400 0.400 CL3 C2 #10 C3 #11 O2 12 1 3 7 0 2.462 0.399 0.000 0.400 0.400 CL3 C2 #10 C3 #11 N1 12 1 3 9 2 177.658 0.002 0.000 0.500 0.350 CL4 C4 #12 N1 #7 C3 12 3 9 3 0 -3.192 0.050 0.000 16.000 0.000 CL4 C4 #12 N2 #8 C5 12 3 40 1 0 2.423 0.007 0.000 3.900 0.000 CL4 C4 #12 N2 #8 C7 12 3 40 1 0 -179.382 0.000 0.000 3.900 0.000 O1 C1 #9 C2 #10 C3 7 3 1 3 0 -131.238 0.593 0.000 0.400 0.400 O2 C3 #11 N1 #7 C4 7 3 9 3 1 -66.373 1.511 0.000 1.800 0.000 O2 C3 #11 C2 #10 C1 7 3 1 3 0 -118.649 0.708 0.000 0.400 0.400 N1 C3 #11 C2 #10 C1 9 3 1 3 2 56.546 0.351 0.000 0.500 0.350 N1 C4 #12 N2 #8 C5 9 3 40 1 0 -179.377 0.000 0.000 3.900 0.000 N1 C4 #12 N2 #8 C7 9 3 40 1 0 -1.182 0.002 0.000 3.900 0.000 N2 C4 #12 N1 #7 C3 40 3 9 3 0 178.691 0.008 0.000 16.000 0.000 N2 C5 #13 C6 #14 H61 40 1 1 5 0 60.588 0.000 0.000 0.000 0.300 N2 C5 #13 C6 #14 H62 40 1 1 5 0 -179.251 0.000 0.000 0.000 0.300 N2 C5 #13 C6 #14 H63 40 1 1 5 0 -59.532 0.000 0.000 0.000 0.300 N2 C7 #15 C8 #16 H81 40 1 1 5 0 60.824 0.000 0.000 0.000 0.300 N2 C7 #15 C8 #16 H82 40 1 1 5 0 -179.191 0.000 0.000 0.000 0.300 N2 C7 #15 C8 #16 H83 40 1 1 5 0 -59.308 0.000 0.000 0.000 0.300 C2 C3 #11 N1 #7 C4 1 3 9 3 1 118.362 1.394 0.000 1.800 0.000 C4 N2 #8 C5 #13 C6 3 40 1 1 0 -87.969 0.112 0.000 0.000 0.250 C4 N2 #8 C5 #13 H51 3 40 1 5 0 151.827 0.113 0.000 0.000 0.250 C4 N2 #8 C5 #13 H52 3 40 1 5 0 35.636 0.089 0.000 0.000 0.250 C4 N2 #8 C7 #15 C8 3 40 1 1 0 -84.522 0.090 0.000 0.000 0.250 C4 N2 #8 C7 #15 H71 3 40 1 5 0 37.788 0.075 0.000 0.000 0.250 C4 N2 #8 C7 #15 H72 3 40 1 5 0 154.439 0.096 0.000 0.000 0.250 C5 N2 #8 C7 #15 C8 1 40 1 1 0 93.834 0.150 0.000 0.000 0.250 C5 N2 #8 C7 #15 H71 1 40 1 5 0 -143.856 0.165 0.000 0.000 0.250 C5 N2 #8 C7 #15 H72 1 40 1 5 0 -27.205 0.143 0.000 0.000 0.250 C6 C5 #13 N2 #8 C7 1 1 40 1 0 93.758 0.149 0.000 0.000 0.250 C7 N2 #8 C5 #13 H51 1 40 1 5 0 -26.446 0.148 0.000 0.000 0.250 C7 N2 #8 C5 #13 H52 1 40 1 5 0 -142.637 0.172 0.000 0.000 0.250 H51 C5 #13 C6 #14 H61 5 1 1 5 0 -178.406 0.000 0.284 -1.386 0.314 H51 C5 #13 C6 #14 H62 5 1 1 5 0 -58.245 -0.785 0.284 -1.386 0.314 H51 C5 #13 C6 #14 H63 5 1 1 5 0 61.474 -0.860 0.284 -1.386 0.314 H52 C5 #13 C6 #14 H61 5 1 1 5 0 -63.628 -0.905 0.284 -1.386 0.314 H52 C5 #13 C6 #14 H62 5 1 1 5 0 56.533 -0.742 0.284 -1.386 0.314 H52 C5 #13 C6 #14 H63 5 1 1 5 0 176.251 -0.003 0.284 -1.386 0.314 H71 C7 #15 C8 #16 H81 5 1 1 5 0 -61.907 -0.869 0.284 -1.386 0.314 H71 C7 #15 C8 #16 H82 5 1 1 5 0 58.078 -0.781 0.284 -1.386 0.314 H71 C7 #15 C8 #16 H83 5 1 1 5 0 177.961 -0.001 0.284 -1.386 0.314 H72 C7 #15 C8 #16 H81 5 1 1 5 0 -177.459 -0.001 0.284 -1.386 0.314 H72 C7 #15 C8 #16 H82 5 1 1 5 0 -57.474 -0.766 0.284 -1.386 0.314 H72 C7 #15 C8 #16 H83 5 1 1 5 0 62.409 -0.880 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 2.8303 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 4.050 20.498 55.680 -35.182 -19.278 2.830 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL2 #2 CL1 #1 4.358 -0.243 0.121 -0.364 3.425 4.089 0.276 CL3 #3 CL1 #1 3.406 0.737 2.550 -1.813 4.368 4.089 0.276 CL4 #4 CL2 #2 3.739 -0.143 0.847 -0.990 5.312 4.089 0.276 CL4 #4 CL3 #3 5.005 -0.127 0.019 -0.146 3.982 4.089 0.276 O1 #5 CL2 #2 2.922 1.677 3.198 -1.521 13.853 3.845 0.128 O1 #5 CL3 #3 3.543 -0.080 0.358 -0.438 11.457 3.845 0.128 O2 #6 CL1 #1 3.626 -0.107 0.269 -0.377 10.762 3.845 0.128 O2 #6 CL2 #2 3.655 -0.114 0.243 -0.357 11.111 3.845 0.128 O2 #6 CL3 #3 2.932 1.598 3.085 -1.487 13.806 3.845 0.128 O2 #6 CL4 #4 3.061 0.828 1.956 -1.127 12.715 3.845 0.128 N1 #7 CL1 #1 3.507 0.007 0.604 -0.597 12.896 3.952 0.137 N1 #7 CL2 #2 3.121 1.012 2.281 -1.269 15.055 3.952 0.137 N1 #7 CL3 #3 4.020 -0.135 0.110 -0.246 11.731 3.952 0.137 N1 #7 O1 #5 3.730 -0.070 0.055 -0.126 33.100 3.655 0.072 N2 #8 CL2 #2 4.585 -0.090 0.023 -0.113 16.377 3.995 0.139 N2 #8 O2 #6 4.229 -0.047 0.013 -0.060 34.863 3.717 0.070 C1 #9 O2 #6 3.484 -0.042 0.180 -0.222 -28.840 3.776 0.066 C1 #9 N1 #7 2.958 0.900 1.716 -0.816 -39.297 3.892 0.069 C2 #10 CL4 #4 3.938 -0.135 0.175 -0.309 -12.216 4.017 0.136 C3 #11 CL1 #1 3.092 1.602 3.141 -1.539 -11.928 4.038 0.136 C3 #11 CL4 #4 2.895 3.701 6.048 -2.347 -12.728 4.038 0.136 C3 #11 O1 #5 3.564 -0.055 0.136 -0.192 -28.284 3.776 0.066 C3 #11 N2 #8 3.604 -0.037 0.212 -0.249 -38.683 3.938 0.070 C4 #12 CL1 #1 4.808 -0.073 0.014 -0.087 -10.129 4.038 0.136 C4 #12 CL2 #2 3.566 0.024 0.638 -0.614 -18.884 4.038 0.136 C4 #12 CL3 #3 4.923 -0.064 0.010 -0.074 -13.729 4.038 0.136 C4 #12 O2 #6 2.922 0.661 1.352 -0.691 -33.862 3.776 0.066 C4 #12 C1 #9 4.143 -0.064 0.041 -0.105 40.320 3.984 0.068 C4 #12 C2 #10 3.428 0.055 0.403 -0.347 35.645 3.961 0.068 C5 #13 CL4 #4 3.021 2.043 3.765 -1.722 -6.257 4.017 0.136 C5 #13 N1 #7 3.710 -0.065 0.117 -0.182 -16.159 3.867 0.069 C6 #14 CL4 #4 3.538 0.034 0.655 -0.622 0.000 4.017 0.136 C6 #14 N1 #7 4.452 -0.044 0.011 -0.055 0.000 3.867 0.069 C6 #14 C4 #12 3.316 0.160 0.591 -0.431 0.000 3.961 0.068 C7 #15 CL4 #4 4.044 -0.136 0.125 -0.260 -4.692 4.017 0.136 C7 #15 N1 #7 2.810 1.601 2.693 -1.092 -21.244 3.867 0.069 C7 #15 C3 #11 4.188 -0.061 0.033 -0.094 20.826 3.961 0.068 C7 #15 C6 #14 3.308 0.147 0.568 -0.421 0.000 3.938 0.068 C8 #16 CL4 #4 4.753 -0.075 0.015 -0.090 0.000 4.017 0.136 C8 #16 N1 #7 3.361 0.045 0.391 -0.345 0.000 3.867 0.069 C8 #16 C4 #12 3.230 0.285 0.795 -0.510 0.000 3.961 0.068 C8 #16 C5 #13 3.309 0.146 0.566 -0.421 0.000 3.938 0.068 C8 #16 C6 #14 4.495 -0.045 0.012 -0.057 0.000 3.938 0.068 H51 #17 CL4 #4 4.038 -0.043 0.018 -0.061 0.000 3.713 0.053 H51 #17 C4 #12 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027 H51 #17 C7 #15 2.543 0.895 1.424 -0.529 0.000 3.599 0.028 H51 #17 C8 #16 3.065 0.041 0.201 -0.160 0.000 3.599 0.028 H52 #18 CL4 #4 2.674 1.351 2.228 -0.877 0.000 3.713 0.053 H52 #18 C4 #12 2.740 0.398 0.739 -0.341 0.000 3.633 0.027 H52 #18 C7 #15 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H61 #19 CL4 #4 3.022 0.229 0.629 -0.401 0.000 3.713 0.053 H61 #19 N2 #8 2.740 0.329 0.655 -0.326 0.000 3.563 0.030 H61 #19 C4 #12 3.145 0.022 0.163 -0.140 0.000 3.633 0.027 H61 #19 C7 #15 3.802 -0.025 0.014 -0.039 0.000 3.599 0.028 H61 #19 H51 #17 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H61 #19 H52 #18 2.548 0.025 0.141 -0.117 0.000 2.970 0.022 H62 #20 N2 #8 3.404 -0.027 0.053 -0.080 0.000 3.563 0.030 H62 #20 H51 #17 2.466 0.062 0.206 -0.144 0.000 2.970 0.022 H62 #20 H52 #18 2.482 0.053 0.191 -0.138 0.000 2.970 0.022 H63 #21 N2 #8 2.723 0.360 0.699 -0.340 0.000 3.563 0.030 H63 #21 C4 #12 3.714 -0.027 0.021 -0.047 0.000 3.633 0.027 H63 #21 C7 #15 3.107 0.025 0.171 -0.146 0.000 3.599 0.028 H63 #21 H51 #17 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H63 #21 H52 #18 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H71 #22 N1 #7 2.544 0.691 1.171 -0.480 0.000 3.489 0.031 H71 #22 C3 #11 3.851 -0.025 0.013 -0.037 0.000 3.633 0.027 H71 #22 C4 #12 2.657 0.587 1.002 -0.415 0.000 3.633 0.027 H71 #22 C5 #13 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028 H72 #23 C4 #12 3.348 -0.017 0.077 -0.094 0.000 3.633 0.027 H72 #23 C5 #13 2.553 0.857 1.374 -0.516 0.000 3.599 0.028 H72 #23 C6 #14 3.068 0.040 0.198 -0.158 0.000 3.599 0.028 H72 #23 H51 #17 2.328 0.178 0.388 -0.209 0.000 2.970 0.022 H72 #23 H63 #21 2.602 0.009 0.111 -0.102 0.000 2.970 0.022 H81 #24 N1 #7 2.886 0.097 0.311 -0.214 0.000 3.489 0.031 H81 #24 N2 #8 2.739 0.330 0.657 -0.327 0.000 3.563 0.030 H81 #24 C4 #12 3.031 0.070 0.249 -0.178 0.000 3.633 0.027 H81 #24 C5 #13 3.802 -0.025 0.014 -0.039 0.000 3.599 0.028 H81 #24 H71 #22 2.526 0.033 0.156 -0.124 0.000 2.970 0.022 H81 #24 H72 #23 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H82 #25 N2 #8 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030 H82 #25 H71 #22 2.485 0.052 0.189 -0.138 0.000 2.970 0.022 H82 #25 H72 #23 2.469 0.060 0.204 -0.143 0.000 2.970 0.022 H83 #26 N2 #8 2.723 0.359 0.698 -0.339 0.000 3.563 0.030 H83 #26 C4 #12 3.646 -0.027 0.026 -0.054 0.000 3.633 0.027 H83 #26 C5 #13 3.108 0.025 0.171 -0.146 0.000 3.599 0.028 H83 #26 H51 #17 2.604 0.008 0.110 -0.102 0.000 2.970 0.022 H83 #26 H71 #22 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H83 #26 H72 #23 2.514 0.038 0.166 -0.128 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-(1',2'-DIHYDROXY-2'-METHOXYCARBONYLETHYL)-ISOXAZOLINE 981051410 New Structure Name/Conformational Index: DIDYOE RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 OR O3 #3 OR O4 #4 O=CO O5 #5 OC=O N2 #6 N=C C3 #7 C=N C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 COO C9 #13 CR H2 #14 HOR H3 #15 HOR H31 #16 HC H41 #17 HC H42 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 O3 #3 6 O4 #4 7 O5 #5 6 N2 #6 9 C3 #7 3 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 3 C9 #13 1 H2 #14 21 H3 #15 21 H31 #16 5 H41 #17 5 H42 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H91 #22 5 H92 #23 5 H93 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 N2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H2 #14 0.000 H3 #15 0.000 H31 #16 0.000 H41 #17 0.000 H42 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.217 O2 #2 -0.680 O3 #3 -0.680 O4 #4 -0.570 O5 #5 -0.430 N2 #6 -0.513 C3 #7 0.329 C4 #8 0.061 C5 #9 0.280 C6 #10 0.280 C7 #11 0.341 C8 #12 0.659 C9 #13 0.280 H2 #14 0.400 H3 #15 0.400 H31 #16 0.060 H41 #17 0.000 H42 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 60.09140 Bond Stretching 1.91734 Angle Bending 5.78356 Out-of-Plane Bending 0.10630 Stretch-Bend 0.39606 Bond Torsion Rotatable Bonds 3.36384 Ring Bonds 4.01377 Total Torsion 7.37761 Nonbonded vdW Repulsion 32.74163 vdW Attraction -19.98768 Net vdW 12.75395 Electrostatic 31.75659 RMS gradient = 2.39E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N2 #6 6 9 0 1.415 1.395 0.020 0.127 4.491 O1 #1 C5 #9 6 1 0 1.436 1.418 0.018 0.116 5.047 O2 #2 C6 #10 6 1 0 1.441 1.418 0.023 0.186 5.047 O2 #2 H2 #14 6 21 0 0.981 0.972 0.009 0.042 7.794 O3 #3 C7 #11 6 1 0 1.438 1.418 0.020 0.140 5.047 O3 #3 H3 #15 6 21 0 0.978 0.972 0.006 0.019 7.794 O4 #4 C8 #12 7 3 0 1.223 1.222 0.001 0.001 12.950 O5 #5 C8 #12 6 3 0 1.370 1.355 0.015 0.089 5.801 O5 #5 C9 #13 6 1 0 1.429 1.418 0.011 0.043 5.047 N2 #6 C3 #7 9 3 0 1.289 1.290 -0.001 0.001 10.077 C3 #7 C4 #8 3 1 0 1.478 1.492 -0.014 0.057 4.190 C3 #7 H31 #16 3 5 0 1.099 1.101 -0.002 0.002 4.650 C4 #8 C5 #9 1 1 0 1.514 1.508 0.006 0.010 4.258 C4 #8 H41 #17 1 5 0 1.091 1.093 -0.002 0.001 4.766 C4 #8 H42 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #9 C6 #10 1 1 0 1.540 1.508 0.032 0.296 4.258 C5 #9 H5 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #10 C7 #11 1 1 0 1.538 1.508 0.030 0.261 4.258 C6 #10 H6 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #11 C8 #12 1 3 0 1.535 1.492 0.043 0.519 4.190 C7 #11 H7 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #13 H91 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #13 H92 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #13 H93 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.9173 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 O1 #1 C5 9 6 1 0 107.905 106.496 1.409 0.070 1.628 C6 O2 #2 H2 1 6 21 0 105.280 106.503 -1.223 0.026 0.793 C7 O3 #3 H3 1 6 21 0 105.546 106.503 -0.957 0.016 0.793 C8 O5 #5 C9 3 6 1 0 113.748 108.055 5.693 0.630 0.923 O1 N2 #6 C3 6 9 3 0 106.702 106.872 -0.170 0.001 1.579 N2 C3 #7 C4 9 3 1 0 115.592 119.788 -4.196 0.389 0.978 N2 C3 #7 H31 9 3 5 0 123.464 119.491 3.973 0.210 0.623 C4 C3 #7 H31 1 3 5 0 120.897 117.280 3.617 0.226 0.808 C3 C4 #8 C5 3 1 1 0 98.232 107.517 -9.285 1.564 0.777 C3 C4 #8 H41 3 1 5 0 112.112 108.385 3.727 0.193 0.650 C3 C4 #8 H42 3 1 5 0 108.192 108.385 -0.193 0.001 0.650 C5 C4 #8 H41 1 1 5 0 115.198 110.549 4.649 0.292 0.636 C5 C4 #8 H42 1 1 5 0 112.676 110.549 2.127 0.062 0.636 H41 C4 #8 H42 5 1 5 0 109.803 108.836 0.967 0.011 0.516 O1 C5 #9 C4 6 1 1 0 104.593 108.133 -3.540 0.279 0.992 O1 C5 #9 C6 6 1 1 0 109.999 108.133 1.866 0.075 0.992 O1 C5 #9 H5 6 1 5 0 109.174 108.577 0.597 0.006 0.781 C4 C5 #9 C6 1 1 1 0 113.246 109.608 3.638 0.241 0.851 C4 C5 #9 H5 1 1 5 0 109.564 110.549 -0.985 0.014 0.636 C6 C5 #9 H5 1 1 5 0 110.083 110.549 -0.466 0.003 0.636 O2 C6 #10 C5 6 1 1 0 108.424 108.133 0.291 0.002 0.992 O2 C6 #10 C7 6 1 1 0 109.174 108.133 1.041 0.023 0.992 O2 C6 #10 H6 6 1 5 0 107.912 108.577 -0.665 0.008 0.781 C5 C6 #10 C7 1 1 1 0 111.310 109.608 1.702 0.053 0.851 C5 C6 #10 H6 1 1 5 0 109.447 110.549 -1.102 0.017 0.636 C7 C6 #10 H6 1 1 5 0 110.486 110.549 -0.063 0.000 0.636 O3 C7 #11 C6 6 1 1 0 107.475 108.133 -0.658 0.009 0.992 O3 C7 #11 C8 6 1 3 0 113.203 104.112 9.091 0.896 0.528 O3 C7 #11 H7 6 1 5 0 107.907 108.577 -0.670 0.008 0.781 C6 C7 #11 C8 1 1 3 0 110.368 107.517 2.851 0.136 0.777 C6 C7 #11 H7 1 1 5 0 111.943 110.549 1.394 0.027 0.636 C8 C7 #11 H7 3 1 5 0 105.992 108.385 -2.393 0.083 0.650 O4 C8 #12 O5 7 3 6 0 124.753 124.425 0.328 0.003 1.155 O4 C8 #12 C7 7 3 1 0 125.700 124.410 1.290 0.034 0.938 O5 C8 #12 C7 6 3 1 0 109.474 109.716 -0.242 0.001 1.043 O5 C9 #13 H91 6 1 5 0 108.012 108.577 -0.565 0.005 0.781 O5 C9 #13 H92 6 1 5 0 110.555 108.577 1.978 0.066 0.781 O5 C9 #13 H93 6 1 5 0 110.435 108.577 1.858 0.058 0.781 H91 C9 #13 H92 5 1 5 0 108.438 108.836 -0.398 0.002 0.516 H91 C9 #13 H93 5 1 5 0 108.470 108.836 -0.366 0.002 0.516 H92 C9 #13 H93 5 1 5 0 110.840 108.836 2.004 0.045 0.516 TOTAL ANGLE STRAIN ENERGY = 5.7836 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 O1 #1 C5 9 6 1 0 107.905 1.409 0.020 0.021 0.300 C5 O1 #1 N2 1 6 9 0 107.905 1.409 0.018 0.019 0.300 C6 O2 #2 H2 1 6 21 0 105.280 -1.223 0.023 -0.018 0.256 H2 O2 #2 C6 21 6 1 0 105.280 -1.223 0.009 -0.004 0.143 C7 O3 #3 H3 1 6 21 0 105.546 -0.957 0.020 -0.012 0.256 H3 O3 #3 C7 21 6 1 0 105.546 -0.957 0.006 -0.002 0.143 C8 O5 #5 C9 3 6 1 0 113.748 5.693 0.015 0.053 0.252 C9 O5 #5 C8 1 6 3 0 113.748 5.693 0.011 -0.024 -0.153 O1 N2 #6 C3 6 9 3 0 106.702 -0.170 0.020 -0.003 0.300 C3 N2 #6 O1 3 9 6 0 106.702 -0.170 -0.001 0.000 0.300 N2 C3 #7 C4 9 3 1 0 115.592 -4.196 -0.001 0.003 0.300 C4 C3 #7 N2 1 3 9 0 115.592 -4.196 -0.014 0.043 0.300 N2 C3 #7 H31 9 3 5 0 123.464 3.973 -0.001 -0.007 0.669 H31 C3 #7 N2 5 3 9 0 123.464 3.973 -0.002 -0.001 0.037 C4 C3 #7 H31 1 3 5 0 120.897 3.617 -0.014 -0.040 0.321 H31 C3 #7 C4 5 3 1 0 120.897 3.617 -0.002 -0.004 0.183 C3 C4 #8 C5 3 1 1 0 98.232 -9.285 -0.014 0.029 0.092 C5 C4 #8 C3 1 1 3 0 98.232 -9.285 0.006 -0.028 0.211 C3 C4 #8 H41 3 1 5 0 112.112 3.727 -0.014 -0.020 0.157 H41 C4 #8 C3 5 1 3 0 112.112 3.727 -0.002 -0.002 0.115 C3 C4 #8 H42 3 1 5 0 108.192 -0.193 -0.014 0.001 0.157 H42 C4 #8 C3 5 1 3 0 108.192 -0.193 0.001 0.000 0.115 C5 C4 #8 H41 1 1 5 0 115.198 4.649 0.006 0.015 0.227 H41 C4 #8 C5 5 1 1 0 115.198 4.649 -0.002 -0.002 0.070 C5 C4 #8 H42 1 1 5 0 112.676 2.127 0.006 0.007 0.227 H42 C4 #8 C5 5 1 1 0 112.676 2.127 0.001 0.000 0.070 H41 C4 #8 H42 5 1 5 0 109.803 0.967 -0.002 -0.001 0.115 H42 C4 #8 H41 5 1 5 0 109.803 0.967 0.001 0.000 0.115 O1 C5 #9 C4 6 1 1 0 104.593 -3.540 0.018 -0.068 0.417 C4 C5 #9 O1 1 1 6 0 104.593 -3.540 0.006 -0.009 0.173 O1 C5 #9 C6 6 1 1 0 109.999 1.866 0.018 0.036 0.417 C6 C5 #9 O1 1 1 6 0 109.999 1.866 0.032 0.026 0.173 O1 C5 #9 H5 6 1 5 0 109.174 0.597 0.018 0.012 0.436 H5 C5 #9 O1 5 1 6 0 109.174 0.597 0.003 0.000 0.013 C4 C5 #9 C6 1 1 1 0 113.246 3.638 0.006 0.011 0.206 C6 C5 #9 C4 1 1 1 0 113.246 3.638 0.032 0.060 0.206 C4 C5 #9 H5 1 1 5 0 109.564 -0.985 0.006 -0.003 0.227 H5 C5 #9 C4 5 1 1 0 109.564 -0.985 0.003 -0.001 0.070 C6 C5 #9 H5 1 1 5 0 110.083 -0.466 0.032 -0.009 0.227 H5 C5 #9 C6 5 1 1 0 110.083 -0.466 0.003 0.000 0.070 O2 C6 #10 C5 6 1 1 0 108.424 0.291 0.023 0.007 0.417 C5 C6 #10 O2 1 1 6 0 108.424 0.291 0.032 0.004 0.173 O2 C6 #10 C7 6 1 1 0 109.174 1.041 0.023 0.025 0.417 C7 C6 #10 O2 1 1 6 0 109.174 1.041 0.030 0.014 0.173 O2 C6 #10 H6 6 1 5 0 107.912 -0.665 0.023 -0.017 0.436 H6 C6 #10 O2 5 1 6 0 107.912 -0.665 0.003 0.000 0.013 C5 C6 #10 C7 1 1 1 0 111.310 1.702 0.032 0.028 0.206 C7 C6 #10 C5 1 1 1 0 111.310 1.702 0.030 0.026 0.206 C5 C6 #10 H6 1 1 5 0 109.447 -1.102 0.032 -0.020 0.227 H6 C6 #10 C5 5 1 1 0 109.447 -1.102 0.003 -0.001 0.070 C7 C6 #10 H6 1 1 5 0 110.486 -0.063 0.030 -0.001 0.227 H6 C6 #10 C7 5 1 1 0 110.486 -0.063 0.003 0.000 0.070 O3 C7 #11 C6 6 1 1 0 107.475 -0.658 0.020 -0.014 0.417 C6 C7 #11 O3 1 1 6 0 107.475 -0.658 0.030 -0.009 0.173 O3 C7 #11 C8 6 1 3 0 113.203 9.091 0.020 0.208 0.456 C8 C7 #11 O3 3 1 6 0 113.203 9.091 0.043 -0.036 -0.036 O3 C7 #11 H7 6 1 5 0 107.907 -0.670 0.020 -0.015 0.436 H7 C7 #11 O3 5 1 6 0 107.907 -0.670 0.002 0.000 0.013 C6 C7 #11 C8 1 1 3 0 110.368 2.851 0.030 0.045 0.211 C8 C7 #11 C6 3 1 1 0 110.368 2.851 0.043 0.029 0.092 C6 C7 #11 H7 1 1 5 0 111.943 1.394 0.030 0.024 0.227 H7 C7 #11 C6 5 1 1 0 111.943 1.394 0.002 0.001 0.070 C8 C7 #11 H7 3 1 5 0 105.992 -2.393 0.043 -0.041 0.157 H7 C7 #11 C8 5 1 3 0 105.992 -2.393 0.002 -0.002 0.115 O4 C8 #12 O5 7 3 6 0 124.753 0.328 0.001 0.000 0.578 O5 C8 #12 O4 6 3 7 0 124.753 0.328 0.015 0.006 0.494 O4 C8 #12 C7 7 3 1 0 125.700 1.290 0.001 0.002 0.856 C7 C8 #12 O4 1 3 7 0 125.700 1.290 0.043 0.022 0.154 O5 C8 #12 C7 6 3 1 0 109.474 -0.242 0.015 -0.007 0.732 C7 C8 #12 O5 1 3 6 0 109.474 -0.242 0.043 -0.009 0.338 O5 C9 #13 H91 6 1 5 0 108.012 -0.565 0.011 -0.007 0.436 H91 C9 #13 O5 5 1 6 0 108.012 -0.565 0.000 0.000 0.013 O5 C9 #13 H92 6 1 5 0 110.555 1.978 0.011 0.024 0.436 H92 C9 #13 O5 5 1 6 0 110.555 1.978 0.002 0.000 0.013 O5 C9 #13 H93 6 1 5 0 110.435 1.858 0.011 0.022 0.436 H93 C9 #13 O5 5 1 6 0 110.435 1.858 0.001 0.000 0.013 H91 C9 #13 H92 5 1 5 0 108.438 -0.398 0.000 0.000 0.115 H92 C9 #13 H91 5 1 5 0 108.438 -0.398 0.002 0.000 0.115 H91 C9 #13 H93 5 1 5 0 108.470 -0.366 0.000 0.000 0.115 H93 C9 #13 H91 5 1 5 0 108.470 -0.366 0.001 0.000 0.115 H92 C9 #13 H93 5 1 5 0 110.840 2.004 0.002 0.001 0.115 H93 C9 #13 H92 5 1 5 0 110.840 2.004 0.001 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3961 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C3 C4 H31 #16 9 3 1 5 2.076 0.012 0.130 N2 C3 H31 C4 #8 9 3 5 1 -2.244 0.014 0.130 C4 C3 H31 N2 #6 1 3 5 9 2.182 0.014 0.130 O4 C8 O5 C7 #11 7 3 6 1 2.772 0.024 0.141 O4 C8 C7 O5 #5 7 3 1 6 -2.805 0.024 0.141 O5 C8 C7 O4 #4 6 3 1 7 2.416 0.018 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1063 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N2 #6 C3 #7 C4 6 9 3 1 5 -0.475 0.001 0.000 12.000 0.000 O1 N2 #6 C3 #7 H31 6 9 3 5 0 -177.987 0.020 0.000 16.000 0.000 O1 C5 #9 C4 #8 C3 6 1 1 3 5 -23.965 1.042 0.200 -0.800 1.500 O1 C5 #9 C4 #8 H41 6 1 1 5 0 -143.201 0.508 -0.654 1.072 0.279 O1 C5 #9 C4 #8 H42 6 1 1 5 0 89.758 0.881 -0.654 1.072 0.279 O1 C5 #9 C6 #10 O2 6 1 1 6 0 -179.414 0.000 0.408 1.397 0.961 O1 C5 #9 C6 #10 C7 6 1 1 1 0 -59.313 0.780 -0.688 1.757 0.477 O1 C5 #9 C6 #10 H6 6 1 1 5 0 63.107 0.380 -0.654 1.072 0.279 O2 C6 #10 C5 #9 C4 6 1 1 1 0 63.960 0.928 -0.688 1.757 0.477 O2 C6 #10 C5 #9 H5 6 1 1 5 0 -59.070 0.294 -0.654 1.072 0.279 O2 C6 #10 C7 #11 O3 6 1 1 6 0 44.656 1.186 0.408 1.397 0.961 O2 C6 #10 C7 #11 C8 6 1 1 3 0 -79.225 -0.431 -0.679 -0.029 0.000 O2 C6 #10 C7 #11 H7 6 1 1 5 0 162.974 0.129 -0.654 1.072 0.279 O3 C7 #11 C6 #10 C5 6 1 1 1 0 -75.001 1.276 -0.688 1.757 0.477 O3 C7 #11 C6 #10 H6 6 1 1 5 0 163.180 0.126 -0.654 1.072 0.279 O3 C7 #11 C8 #12 O4 6 1 3 7 0 -160.216 0.038 -0.395 0.730 -0.139 O3 C7 #11 C8 #12 O5 6 1 3 6 0 22.759 0.745 0.447 0.652 0.318 O4 C8 #12 O5 #5 C9 7 3 6 1 0 2.377 -0.237 0.682 7.184 -0.935 O4 C8 #12 C7 #11 C6 7 3 1 1 0 -39.708 0.870 0.825 0.139 0.325 O4 C8 #12 C7 #11 H7 7 3 1 5 0 81.695 -0.911 0.659 -1.407 0.308 O5 C8 #12 C7 #11 C6 6 3 1 1 0 143.267 0.005 -0.117 -0.333 0.202 O5 C8 #12 C7 #11 H7 6 3 1 5 0 -95.330 -0.408 0.000 -0.624 0.330 N2 O1 #1 C5 #9 C4 9 6 1 1 5 26.183 0.201 0.000 -0.200 0.400 N2 O1 #1 C5 #9 C6 9 6 1 1 0 -95.739 0.130 0.000 0.000 0.200 N2 O1 #1 C5 #9 H5 9 6 1 5 0 143.369 0.134 0.000 0.000 0.200 N2 C3 #7 C4 #8 C5 9 3 1 1 5 15.787 0.000 0.000 0.000 0.000 N2 C3 #7 C4 #8 H41 9 3 1 5 0 137.328 0.426 0.000 0.400 0.300 N2 C3 #7 C4 #8 H42 9 3 1 5 0 -101.444 0.619 0.000 0.400 0.300 C3 N2 #6 O1 #1 C5 3 9 6 1 5 -16.569 0.293 0.000 3.600 0.000 C3 C4 #8 C5 #9 C6 3 1 1 1 0 95.801 -0.032 0.066 -0.156 0.143 C3 C4 #8 C5 #9 H5 3 1 1 5 0 -140.882 -0.006 -0.256 0.058 0.000 C4 C5 #9 C6 #10 C7 1 1 1 1 0 -175.938 0.007 0.103 0.681 0.332 C4 C5 #9 C6 #10 H6 1 1 1 5 0 -53.518 0.110 0.639 -0.630 0.264 C5 C4 #8 C3 #7 H31 1 1 3 5 0 -166.632 0.095 -0.072 0.316 0.674 C5 C6 #10 O2 #2 H2 1 1 6 21 0 82.643 0.340 0.000 0.270 0.237 C5 C6 #10 C7 #11 C8 1 1 1 3 0 161.117 0.018 0.066 -0.156 0.143 C5 C6 #10 C7 #11 H7 1 1 1 5 0 43.317 0.303 0.639 -0.630 0.264 C6 C5 #9 C4 #8 H41 1 1 1 5 0 -23.434 0.689 0.639 -0.630 0.264 C6 C5 #9 C4 #8 H42 1 1 1 5 0 -150.475 0.017 0.639 -0.630 0.264 C6 C7 #11 O3 #3 H3 1 1 6 21 0 -166.637 0.042 0.000 0.270 0.237 C7 C6 #10 O2 #2 H2 1 1 6 21 0 -38.782 0.172 0.000 0.270 0.237 C7 C6 #10 C5 #9 H5 1 1 1 5 0 61.032 -0.008 0.639 -0.630 0.264 C7 C8 #12 O5 #5 C9 1 3 6 1 0 179.436 0.001 -1.244 5.482 0.365 C8 O5 #5 C9 #13 H91 3 6 1 5 0 178.615 0.000 0.572 0.000 -0.304 C8 O5 #5 C9 #13 H92 3 6 1 5 0 60.118 0.428 0.572 0.000 -0.304 C8 O5 #5 C9 #13 H93 3 6 1 5 0 -62.919 0.414 0.572 0.000 -0.304 C8 C7 #11 O3 #3 H3 3 1 6 21 0 -44.500 -2.187 -1.652 -1.660 0.283 C8 C7 #11 C6 #10 H6 3 1 1 5 0 39.298 -0.204 -0.256 0.058 0.000 H2 O2 #2 C6 #10 H6 21 6 1 5 0 -158.901 0.079 0.596 -0.276 0.346 H3 O3 #3 C7 #11 H7 21 6 1 5 0 72.470 0.172 0.596 -0.276 0.346 H31 C3 #7 C4 #8 H41 5 3 1 5 0 -45.091 -0.304 -0.822 0.501 1.008 H31 C3 #7 C4 #8 H42 5 3 1 5 0 76.137 0.132 -0.822 0.501 1.008 H41 C4 #8 C5 #9 H5 5 1 1 5 0 99.882 -0.993 0.284 -1.386 0.314 H42 C4 #8 C5 #9 H5 5 1 1 5 0 -27.159 0.160 0.284 -1.386 0.314 H5 C5 #9 C6 #10 H6 5 1 1 5 0 -176.548 -0.002 0.284 -1.386 0.314 H6 C6 #10 C7 #11 H7 5 1 1 5 0 -78.502 -1.093 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 7.3776 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 47.874 12.754 32.742 -19.988 31.757 3.364 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.683 -0.073 0.049 -0.122 9.844 3.558 0.076 O3 #3 O1 #1 3.694 -0.072 0.047 -0.119 13.089 3.558 0.076 O3 #3 O2 #2 2.655 1.272 2.287 -1.016 42.579 3.558 0.076 O4 #4 O2 #2 3.563 -0.076 0.067 -0.142 35.620 3.526 0.076 O4 #4 O3 #3 3.623 -0.074 0.054 -0.127 26.279 3.526 0.076 O5 #5 O2 #2 3.924 -0.059 0.021 -0.080 24.436 3.558 0.076 O5 #5 O3 #3 2.610 1.574 2.706 -1.132 27.376 3.558 0.076 C3 #7 O2 #2 3.997 -0.061 0.035 -0.096 -18.358 3.799 0.067 C4 #8 O2 #2 2.976 0.505 1.136 -0.631 -3.414 3.771 0.068 C5 #9 O3 #3 3.053 0.326 0.861 -0.535 -15.282 3.771 0.068 C5 #9 O4 #4 4.317 -0.042 0.010 -0.052 -12.135 3.747 0.067 C6 #10 O4 #4 2.935 0.558 1.207 -0.649 -13.317 3.747 0.067 C6 #10 O5 #5 3.622 -0.064 0.113 -0.177 -8.166 3.771 0.068 C6 #10 N2 #6 3.170 0.261 0.765 -0.504 -11.110 3.867 0.069 C6 #10 C3 #7 3.163 0.415 0.999 -0.583 7.140 3.961 0.068 C7 #11 O1 #1 2.934 0.630 1.321 -0.691 -6.175 3.771 0.068 C7 #11 N2 #6 3.974 -0.067 0.049 -0.116 -14.437 3.867 0.069 C7 #11 C3 #7 4.368 -0.052 0.019 -0.071 8.433 3.961 0.068 C7 #11 C4 #8 3.903 -0.068 0.076 -0.144 1.310 3.938 0.068 C8 #12 O1 #1 4.180 -0.052 0.019 -0.072 -11.227 3.799 0.067 C8 #12 O2 #2 3.110 0.260 0.753 -0.493 -35.317 3.799 0.067 C8 #12 C5 #9 3.869 -0.067 0.092 -0.158 11.727 3.961 0.068 C9 #13 O3 #3 4.022 -0.060 0.029 -0.089 -15.528 3.771 0.068 C9 #13 O4 #4 2.660 2.014 3.231 -1.217 -14.667 3.747 0.067 C9 #13 C7 #11 3.692 -0.054 0.153 -0.207 6.355 3.938 0.068 H2 #14 O3 #3 2.062 0.047 0.169 -0.122 -42.762 2.469 0.019 H2 #14 C4 #8 3.524 -0.028 0.013 -0.041 2.267 3.276 0.033 H2 #14 C5 #9 2.731 0.087 0.303 -0.216 10.032 3.276 0.033 H2 #14 C7 #11 2.392 0.720 1.225 -0.505 13.909 3.276 0.033 H2 #14 C8 #12 3.203 -0.032 0.048 -0.079 26.910 3.299 0.033 H3 #15 O5 #5 2.147 0.012 0.106 -0.094 -25.998 2.469 0.019 H3 #15 C6 #10 3.225 -0.033 0.040 -0.073 8.516 3.276 0.033 H3 #15 C8 #12 2.509 0.423 0.808 -0.386 25.655 3.299 0.033 H3 #15 C9 #13 3.513 -0.028 0.013 -0.042 10.438 3.276 0.033 H31 #16 O1 #1 3.234 -0.034 0.050 -0.085 -0.987 3.325 0.035 H31 #16 C5 #9 3.315 -0.017 0.079 -0.096 1.244 3.599 0.028 H41 #17 O1 #1 3.253 -0.035 0.047 -0.081 0.000 3.325 0.035 H41 #17 O2 #2 2.638 0.241 0.558 -0.317 0.000 3.325 0.035 H41 #17 N2 #6 3.176 -0.014 0.101 -0.115 0.000 3.489 0.031 H41 #17 C6 #10 2.665 0.515 0.908 -0.392 0.000 3.599 0.028 H41 #17 H31 #16 2.566 0.019 0.131 -0.112 0.000 2.970 0.022 H42 #18 O1 #1 2.866 0.034 0.219 -0.185 0.000 3.325 0.035 H42 #18 N2 #6 2.926 0.070 0.266 -0.196 0.000 3.489 0.031 H42 #18 C6 #10 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H42 #18 H31 #16 2.680 -0.007 0.078 -0.084 0.000 2.970 0.022 H5 #19 O2 #2 2.666 0.201 0.497 -0.296 0.000 3.325 0.035 H5 #19 O3 #3 2.761 0.100 0.337 -0.236 0.000 3.325 0.035 H5 #19 N2 #6 3.178 -0.014 0.100 -0.114 0.000 3.489 0.031 H5 #19 C3 #7 3.151 0.020 0.159 -0.139 0.000 3.633 0.027 H5 #19 C7 #11 2.795 0.268 0.558 -0.289 0.000 3.599 0.028 H5 #19 H2 #14 2.594 -0.015 0.053 -0.068 0.000 2.792 0.021 H5 #19 H41 #17 2.809 -0.018 0.044 -0.062 0.000 2.970 0.022 H5 #19 H42 #18 2.352 0.152 0.348 -0.196 0.000 2.970 0.022 H6 #20 O1 #1 2.715 0.144 0.408 -0.264 0.000 3.325 0.035 H6 #20 O3 #3 3.342 -0.035 0.033 -0.068 0.000 3.325 0.035 H6 #20 O4 #4 2.539 0.362 0.742 -0.380 0.000 3.280 0.036 H6 #20 N2 #6 2.977 0.043 0.218 -0.175 0.000 3.489 0.031 H6 #20 C3 #7 2.938 0.135 0.353 -0.218 0.000 3.633 0.027 H6 #20 C4 #8 2.749 0.342 0.664 -0.322 0.000 3.599 0.028 H6 #20 C8 #12 2.621 0.691 1.144 -0.453 0.000 3.633 0.027 H6 #20 H2 #14 2.823 -0.021 0.018 -0.039 0.000 2.792 0.021 H6 #20 H41 #17 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022 H6 #20 H5 #19 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H7 #21 O1 #1 2.522 0.471 0.894 -0.423 0.000 3.325 0.035 H7 #21 O2 #2 3.375 -0.035 0.029 -0.064 0.000 3.325 0.035 H7 #21 O4 #4 2.881 0.012 0.180 -0.168 0.000 3.280 0.036 H7 #21 O5 #5 2.879 0.028 0.208 -0.180 0.000 3.325 0.035 H7 #21 N2 #6 3.621 -0.030 0.019 -0.049 0.000 3.489 0.031 H7 #21 C5 #9 2.693 0.450 0.816 -0.367 0.000 3.599 0.028 H7 #21 H3 #15 2.352 0.043 0.172 -0.129 0.000 2.792 0.021 H7 #21 H5 #19 2.968 -0.022 0.022 -0.043 0.000 2.970 0.022 H7 #21 H6 #20 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022 H91 #22 C8 #12 3.261 -0.006 0.105 -0.111 0.000 3.633 0.027 H92 #23 O4 #4 2.652 0.178 0.465 -0.287 0.000 3.280 0.036 H92 #23 C8 #12 2.633 0.655 1.094 -0.440 0.000 3.633 0.027 H93 #24 O4 #4 2.661 0.168 0.449 -0.281 0.000 3.280 0.036 H93 #24 C8 #12 2.652 0.600 1.020 -0.420 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,2'-DINITRODIPHENYL-SULFOXIDE 981051410 New Structure Name/Conformational Index: DIFSIU RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O O1 #2 O=S O2 #3 O2N O3 #4 O2N O4 #5 O2N O5 #6 O2N N1 #7 NO2 N2 #8 NO2 C1 #9 CB C2 #10 CB C3 #11 CB C4 #12 CB C5 #13 CB C6 #14 CB C7 #15 CB C8 #16 CB C9 #17 CB C10 #18 CB C11 #19 CB C12 #20 CB H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 O1 #2 7 O2 #3 32 O3 #4 32 O4 #5 32 O5 #6 32 N1 #7 45 N2 #8 45 C1 #9 37 C2 #10 37 C3 #11 37 C4 #12 37 C5 #13 37 C6 #14 37 C7 #15 37 C8 #16 37 C9 #17 37 C10 #18 37 C11 #19 37 C12 #20 37 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.372 O1 #2 -0.500 O2 #3 -0.520 O3 #4 -0.520 O4 #5 -0.520 O5 #6 -0.520 N1 #7 0.907 N2 #8 0.907 C1 #9 0.064 C2 #10 0.133 C3 #11 -0.150 C4 #12 -0.150 C5 #13 -0.150 C6 #14 -0.150 C7 #15 0.064 C8 #16 0.133 C9 #17 -0.150 C10 #18 -0.150 C11 #19 -0.150 C12 #20 -0.150 H3 #21 0.150 H4 #22 0.150 H5 #23 0.150 H6 #24 0.150 H9 #25 0.150 H10 #26 0.150 H11 #27 0.150 H12 #28 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 83.35148 Bond Stretching 4.13243 Angle Bending 6.89488 Out-of-Plane Bending 0.05274 Stretch-Bend 1.50781 Bond Torsion Rotatable Bonds 14.82917 Ring Bonds 0.27746 Total Torsion 15.10662 Nonbonded vdW Repulsion 81.63701 vdW Attraction -43.21485 Net vdW 38.42216 Electrostatic 17.23483 RMS gradient = 3.15E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 17 7 0 1.502 1.500 0.002 0.003 8.770 S1 #1 C1 #9 17 37 0 1.828 1.787 0.041 0.338 3.098 S1 #1 C7 #15 17 37 0 1.820 1.787 0.033 0.229 3.098 O2 #3 N1 #7 32 45 0 1.236 1.233 0.003 0.005 9.420 O3 #4 N1 #7 32 45 0 1.237 1.233 0.004 0.010 9.420 O4 #5 N2 #8 32 45 0 1.237 1.233 0.004 0.009 9.420 O5 #6 N2 #8 32 45 0 1.238 1.233 0.005 0.015 9.420 N1 #7 C2 #10 45 37 0 1.447 1.431 0.016 0.081 4.705 N2 #8 C8 #16 45 37 0 1.457 1.431 0.026 0.215 4.705 C1 #9 C2 #10 37 37 0 1.402 1.374 0.028 0.299 5.573 C1 #9 C6 #14 37 37 0 1.406 1.374 0.032 0.375 5.573 C2 #10 C3 #11 37 37 0 1.404 1.374 0.030 0.346 5.573 C3 #11 C4 #12 37 37 0 1.392 1.374 0.018 0.130 5.573 C3 #11 H3 #21 37 5 0 1.089 1.084 0.005 0.008 5.306 C4 #12 C5 #13 37 37 0 1.393 1.374 0.019 0.144 5.573 C4 #12 H4 #22 37 5 0 1.088 1.084 0.004 0.006 5.306 C5 #13 C6 #14 37 37 0 1.400 1.374 0.026 0.250 5.573 C5 #13 H5 #23 37 5 0 1.089 1.084 0.005 0.008 5.306 C6 #14 H6 #24 37 5 0 1.090 1.084 0.006 0.014 5.306 C7 #15 C8 #16 37 37 0 1.404 1.374 0.030 0.343 5.573 C7 #15 C12 #20 37 37 0 1.406 1.374 0.032 0.389 5.573 C8 #16 C9 #17 37 37 0 1.405 1.374 0.031 0.372 5.573 C9 #17 C10 #18 37 37 0 1.393 1.374 0.019 0.143 5.573 C9 #17 H9 #25 37 5 0 1.089 1.084 0.005 0.010 5.306 C10 #18 C11 #19 37 37 0 1.393 1.374 0.019 0.138 5.573 C10 #18 H10 #26 37 5 0 1.088 1.084 0.004 0.006 5.306 C11 #19 C12 #20 37 37 0 1.398 1.374 0.024 0.225 5.573 C11 #19 H11 #27 37 5 0 1.088 1.084 0.004 0.007 5.306 C12 #20 H12 #28 37 5 0 1.089 1.084 0.005 0.011 5.306 TOTAL BOND STRAIN ENERGY = 4.1324 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 C1 7 17 37 0 104.684 104.313 0.371 0.005 1.500 O1 S1 #1 C7 7 17 37 0 103.999 104.313 -0.314 0.003 1.500 C1 S1 #1 C7 37 17 37 0 95.719 91.633 4.086 0.529 1.487 O2 N1 #7 O3 32 45 32 0 125.811 128.036 -2.225 0.162 1.467 O2 N1 #7 C2 32 45 37 0 117.282 117.857 -0.575 0.009 1.298 O3 N1 #7 C2 32 45 37 0 116.899 117.857 -0.958 0.026 1.298 O4 N2 #8 O5 32 45 32 0 125.306 128.036 -2.730 0.244 1.467 O4 N2 #8 C8 32 45 37 0 117.632 117.857 -0.225 0.001 1.298 O5 N2 #8 C8 32 45 37 0 117.025 117.857 -0.832 0.020 1.298 S1 C1 #9 C2 17 37 37 0 123.878 119.408 4.470 0.395 0.930 S1 C1 #9 C6 17 37 37 0 118.844 119.408 -0.564 0.007 0.930 C2 C1 #9 C6 37 37 37 0 117.272 119.977 -2.705 0.109 0.669 N1 C2 #10 C1 45 37 37 0 120.981 112.337 8.644 1.714 1.114 N1 C2 #10 C3 45 37 37 0 116.983 112.337 4.646 0.510 1.114 C1 C2 #10 C3 37 37 37 0 122.036 119.977 2.059 0.061 0.669 C2 C3 #11 C4 37 37 37 0 119.381 119.977 -0.596 0.005 0.669 C2 C3 #11 H3 37 37 5 0 120.993 120.571 0.422 0.002 0.563 C4 C3 #11 H3 37 37 5 0 119.625 120.571 -0.946 0.011 0.563 C3 C4 #12 C5 37 37 37 0 119.755 119.977 -0.222 0.001 0.669 C3 C4 #12 H4 37 37 5 0 120.226 120.571 -0.345 0.001 0.563 C5 C4 #12 H4 37 37 5 0 120.017 120.571 -0.554 0.004 0.563 C4 C5 #13 C6 37 37 37 0 120.370 119.977 0.393 0.002 0.669 C4 C5 #13 H5 37 37 5 0 119.954 120.571 -0.617 0.005 0.563 C6 C5 #13 H5 37 37 5 0 119.676 120.571 -0.895 0.010 0.563 C1 C6 #14 C5 37 37 37 0 121.157 119.977 1.180 0.020 0.669 C1 C6 #14 H6 37 37 5 0 120.375 120.571 -0.196 0.000 0.563 C5 C6 #14 H6 37 37 5 0 118.468 120.571 -2.103 0.055 0.563 S1 C7 #15 C8 17 37 37 0 122.928 119.408 3.520 0.246 0.930 S1 C7 #15 C12 17 37 37 0 119.293 119.408 -0.115 0.000 0.930 C8 C7 #15 C12 37 37 37 0 117.772 119.977 -2.205 0.072 0.669 N2 C8 #16 C7 45 37 37 0 121.804 112.337 9.467 2.044 1.114 N2 C8 #16 C9 45 37 37 0 116.865 112.337 4.528 0.485 1.114 C7 C8 #16 C9 37 37 37 0 121.310 119.977 1.333 0.026 0.669 C8 C9 #17 C10 37 37 37 0 119.702 119.977 -0.275 0.001 0.669 C8 C9 #17 H9 37 37 5 0 120.922 120.571 0.351 0.002 0.563 C10 C9 #17 H9 37 37 5 0 119.372 120.571 -1.199 0.018 0.563 C9 C10 #18 C11 37 37 37 0 119.825 119.977 -0.152 0.000 0.669 C9 C10 #18 H10 37 37 5 0 120.106 120.571 -0.465 0.003 0.563 C11 C10 #18 H10 37 37 5 0 120.061 120.571 -0.510 0.003 0.563 C10 C11 #19 C12 37 37 37 0 120.272 119.977 0.295 0.001 0.669 C10 C11 #19 H11 37 37 5 0 119.906 120.571 -0.665 0.005 0.563 C12 C11 #19 H11 37 37 5 0 119.821 120.571 -0.750 0.007 0.563 C7 C12 #20 C11 37 37 37 0 121.046 119.977 1.069 0.017 0.669 C7 C12 #20 H12 37 37 5 0 120.382 120.571 -0.189 0.000 0.563 C11 C12 #20 H12 37 37 5 0 118.570 120.571 -2.001 0.050 0.563 TOTAL ANGLE STRAIN ENERGY = 6.8949 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 C1 7 17 37 0 104.684 0.371 0.002 0.001 0.300 C1 S1 #1 O1 37 17 7 0 104.684 0.371 0.041 0.011 0.300 O1 S1 #1 C7 7 17 37 0 103.999 -0.314 0.002 -0.001 0.300 C7 S1 #1 O1 37 17 7 0 103.999 -0.314 0.033 -0.008 0.300 C1 S1 #1 C7 37 17 37 0 95.719 4.086 0.041 0.125 0.300 C7 S1 #1 C1 37 17 37 0 95.719 4.086 0.033 0.102 0.300 O2 N1 #7 O3 32 45 32 0 125.811 -2.225 0.003 -0.005 0.300 O3 N1 #7 O2 32 45 32 0 125.811 -2.225 0.004 -0.007 0.300 O2 N1 #7 C2 32 45 37 0 117.282 -0.575 0.003 -0.001 0.300 C2 N1 #7 O2 37 45 32 0 117.282 -0.575 0.016 -0.007 0.300 O3 N1 #7 C2 32 45 37 0 116.899 -0.958 0.004 -0.003 0.300 C2 N1 #7 O3 37 45 32 0 116.899 -0.958 0.016 -0.011 0.300 O4 N2 #8 O5 32 45 32 0 125.306 -2.730 0.004 -0.008 0.300 O5 N2 #8 O4 32 45 32 0 125.306 -2.730 0.005 -0.010 0.300 O4 N2 #8 C8 32 45 37 0 117.632 -0.225 0.004 -0.001 0.300 C8 N2 #8 O4 37 45 32 0 117.632 -0.225 0.026 -0.004 0.300 O5 N2 #8 C8 32 45 37 0 117.025 -0.832 0.005 -0.003 0.300 C8 N2 #8 O5 37 45 32 0 117.025 -0.832 0.026 -0.016 0.300 S1 C1 #9 C2 17 37 37 0 123.878 4.470 0.041 0.228 0.500 C2 C1 #9 S1 37 37 17 0 123.878 4.470 0.028 0.095 0.300 S1 C1 #9 C6 17 37 37 0 118.844 -0.564 0.041 -0.029 0.500 C6 C1 #9 S1 37 37 17 0 118.844 -0.564 0.032 -0.013 0.300 C2 C1 #9 C6 37 37 37 0 117.272 -2.705 0.028 0.078 -0.411 C6 C1 #9 C2 37 37 37 0 117.272 -2.705 0.032 0.088 -0.411 N1 C2 #10 C1 45 37 37 0 120.981 8.644 0.016 0.102 0.300 C1 C2 #10 N1 37 37 45 0 120.981 8.644 0.028 0.183 0.300 N1 C2 #10 C3 45 37 37 0 116.983 4.646 0.016 0.055 0.300 C3 C2 #10 N1 37 37 45 0 116.983 4.646 0.030 0.106 0.300 C1 C2 #10 C3 37 37 37 0 122.036 2.059 0.028 -0.060 -0.411 C3 C2 #10 C1 37 37 37 0 122.036 2.059 0.030 -0.064 -0.411 C2 C3 #11 C4 37 37 37 0 119.381 -0.596 0.030 0.019 -0.411 C4 C3 #11 C2 37 37 37 0 119.381 -0.596 0.018 0.011 -0.411 C2 C3 #11 H3 37 37 5 0 120.993 0.422 0.030 0.008 0.250 H3 C3 #11 C2 5 37 37 0 120.993 0.422 0.005 0.001 0.279 C4 C3 #11 H3 37 37 5 0 119.625 -0.946 0.018 -0.011 0.250 H3 C3 #11 C4 5 37 37 0 119.625 -0.946 0.005 -0.003 0.279 C3 C4 #12 C5 37 37 37 0 119.755 -0.222 0.018 0.004 -0.411 C5 C4 #12 C3 37 37 37 0 119.755 -0.222 0.019 0.004 -0.411 C3 C4 #12 H4 37 37 5 0 120.226 -0.345 0.018 -0.004 0.250 H4 C4 #12 C3 5 37 37 0 120.226 -0.345 0.004 -0.001 0.279 C5 C4 #12 H4 37 37 5 0 120.017 -0.554 0.019 -0.007 0.250 H4 C4 #12 C5 5 37 37 0 120.017 -0.554 0.004 -0.002 0.279 C4 C5 #13 C6 37 37 37 0 120.370 0.393 0.019 -0.008 -0.411 C6 C5 #13 C4 37 37 37 0 120.370 0.393 0.026 -0.010 -0.411 C4 C5 #13 H5 37 37 5 0 119.954 -0.617 0.019 -0.007 0.250 H5 C5 #13 C4 5 37 37 0 119.954 -0.617 0.005 -0.002 0.279 C6 C5 #13 H5 37 37 5 0 119.676 -0.895 0.026 -0.014 0.250 H5 C5 #13 C6 5 37 37 0 119.676 -0.895 0.005 -0.003 0.279 C1 C6 #14 C5 37 37 37 0 121.157 1.180 0.032 -0.038 -0.411 C5 C6 #14 C1 37 37 37 0 121.157 1.180 0.026 -0.031 -0.411 C1 C6 #14 H6 37 37 5 0 120.375 -0.196 0.032 -0.004 0.250 H6 C6 #14 C1 5 37 37 0 120.375 -0.196 0.006 -0.001 0.279 C5 C6 #14 H6 37 37 5 0 118.468 -2.103 0.026 -0.034 0.250 H6 C6 #14 C5 5 37 37 0 118.468 -2.103 0.006 -0.009 0.279 S1 C7 #15 C8 17 37 37 0 122.928 3.520 0.033 0.146 0.500 C8 C7 #15 S1 37 37 17 0 122.928 3.520 0.030 0.080 0.300 S1 C7 #15 C12 17 37 37 0 119.293 -0.115 0.033 -0.005 0.500 C12 C7 #15 S1 37 37 17 0 119.293 -0.115 0.032 -0.003 0.300 C8 C7 #15 C12 37 37 37 0 117.772 -2.205 0.030 0.069 -0.411 C12 C7 #15 C8 37 37 37 0 117.772 -2.205 0.032 0.073 -0.411 N2 C8 #16 C7 45 37 37 0 121.804 9.467 0.026 0.185 0.300 C7 C8 #16 N2 37 37 45 0 121.804 9.467 0.030 0.215 0.300 N2 C8 #16 C9 45 37 37 0 116.865 4.528 0.026 0.088 0.300 C9 C8 #16 N2 37 37 45 0 116.865 4.528 0.031 0.107 0.300 C7 C8 #16 C9 37 37 37 0 121.310 1.333 0.030 -0.041 -0.411 C9 C8 #16 C7 37 37 37 0 121.310 1.333 0.031 -0.043 -0.411 C8 C9 #17 C10 37 37 37 0 119.702 -0.275 0.031 0.009 -0.411 C10 C9 #17 C8 37 37 37 0 119.702 -0.275 0.019 0.005 -0.411 C8 C9 #17 H9 37 37 5 0 120.922 0.351 0.031 0.007 0.250 H9 C9 #17 C8 5 37 37 0 120.922 0.351 0.005 0.001 0.279 C10 C9 #17 H9 37 37 5 0 119.372 -1.199 0.019 -0.014 0.250 H9 C9 #17 C10 5 37 37 0 119.372 -1.199 0.005 -0.004 0.279 C9 C10 #18 C11 37 37 37 0 119.825 -0.152 0.019 0.003 -0.411 C11 C10 #18 C9 37 37 37 0 119.825 -0.152 0.019 0.003 -0.411 C9 C10 #18 H10 37 37 5 0 120.106 -0.465 0.019 -0.006 0.250 H10 C10 #18 C9 5 37 37 0 120.106 -0.465 0.004 -0.001 0.279 C11 C10 #18 H10 37 37 5 0 120.061 -0.510 0.019 -0.006 0.250 H10 C10 #18 C11 5 37 37 0 120.061 -0.510 0.004 -0.001 0.279 C10 C11 #19 C12 37 37 37 0 120.272 0.295 0.019 -0.006 -0.411 C12 C11 #19 C10 37 37 37 0 120.272 0.295 0.024 -0.007 -0.411 C10 C11 #19 H11 37 37 5 0 119.906 -0.665 0.019 -0.008 0.250 H11 C11 #19 C10 5 37 37 0 119.906 -0.665 0.004 -0.002 0.279 C12 C11 #19 H11 37 37 5 0 119.821 -0.750 0.024 -0.011 0.250 H11 C11 #19 C12 5 37 37 0 119.821 -0.750 0.004 -0.002 0.279 C7 C12 #20 C11 37 37 37 0 121.046 1.069 0.032 -0.035 -0.411 C11 C12 #20 C7 37 37 37 0 121.046 1.069 0.024 -0.027 -0.411 C7 C12 #20 H12 37 37 5 0 120.382 -0.189 0.032 -0.004 0.250 H12 C12 #20 C7 5 37 37 0 120.382 -0.189 0.005 -0.001 0.279 C11 C12 #20 H12 37 37 5 0 118.570 -2.001 0.024 -0.030 0.250 H12 C12 #20 C11 5 37 37 0 118.570 -2.001 0.005 -0.007 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 1.5078 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 S1 C1 C7 #15 7 17 37 37 -72.926 0.000 0.000 O1 S1 C7 C1 #9 7 17 37 37 72.365 0.000 0.000 C1 S1 C7 O1 #2 37 17 37 7 -68.330 0.000 0.000 O2 N1 O3 C2 #10 32 45 32 37 0.948 0.003 0.150 O2 N1 C2 O3 #4 32 45 37 32 -0.865 0.002 0.150 O3 N1 C2 O2 #3 32 45 37 32 0.862 0.002 0.150 O4 N2 O5 C8 #16 32 45 32 37 2.003 0.013 0.150 O4 N2 C8 O5 #6 32 45 37 32 -1.845 0.011 0.150 O5 N2 C8 O4 #5 32 45 37 32 1.835 0.011 0.150 S1 C1 C2 C6 #14 17 37 37 37 -0.837 0.001 0.035 S1 C1 C6 C2 #10 17 37 37 37 0.793 0.000 0.035 C2 C1 C6 S1 #1 37 37 37 17 -0.782 0.000 0.035 N1 C2 C1 C3 #11 45 37 37 37 0.194 0.000 0.035 N1 C2 C3 C1 #9 45 37 37 37 -0.186 0.000 0.035 C1 C2 C3 N1 #7 37 37 37 45 0.196 0.000 0.035 C2 C3 C4 H3 #21 37 37 37 5 0.375 0.000 0.015 C2 C3 H3 C4 #12 37 37 5 37 -0.382 0.000 0.015 C4 C3 H3 C2 #10 37 37 5 37 0.376 0.000 0.015 C3 C4 C5 H4 #22 37 37 37 5 0.447 0.000 0.015 C3 C4 H4 C5 #13 37 37 5 37 -0.449 0.000 0.015 C5 C4 H4 C3 #11 37 37 5 37 0.448 0.000 0.015 C4 C5 C6 H5 #23 37 37 37 5 0.075 0.000 0.015 C4 C5 H5 C6 #14 37 37 5 37 -0.075 0.000 0.015 C6 C5 H5 C4 #12 37 37 5 37 0.075 0.000 0.015 C1 C6 C5 H6 #24 37 37 37 5 0.180 0.000 0.015 C1 C6 H6 C5 #13 37 37 5 37 -0.179 0.000 0.015 C5 C6 H6 C1 #9 37 37 5 37 0.175 0.000 0.015 S1 C7 C8 C12 #20 17 37 37 37 0.819 0.001 0.035 S1 C7 C12 C8 #16 17 37 37 37 -0.788 0.000 0.035 C8 C7 C12 S1 #1 37 37 37 17 0.776 0.000 0.035 N2 C8 C7 C9 #17 45 37 37 37 -1.443 0.002 0.035 N2 C8 C9 C7 #15 45 37 37 37 1.374 0.001 0.035 C7 C8 C9 N2 #8 37 37 37 45 -1.435 0.002 0.035 C8 C9 C10 H9 #25 37 37 37 5 -0.584 0.000 0.015 C8 C9 H9 C10 #18 37 37 5 37 0.592 0.000 0.015 C10 C9 H9 C8 #16 37 37 5 37 -0.582 0.000 0.015 C9 C10 C11 H10 #26 37 37 37 5 -0.853 0.000 0.015 C9 C10 H10 C11 #19 37 37 5 37 0.855 0.000 0.015 C11 C10 H10 C9 #17 37 37 5 37 -0.855 0.000 0.015 C10 C11 C12 H11 #27 37 37 37 5 -0.303 0.000 0.015 C10 C11 H11 C12 #20 37 37 5 37 0.301 0.000 0.015 C12 C11 H11 C10 #18 37 37 5 37 -0.301 0.000 0.015 C7 C12 C11 H12 #28 37 37 37 5 0.502 0.000 0.015 C7 C12 H12 C11 #19 37 37 5 37 -0.499 0.000 0.015 C11 C12 H12 C7 #15 37 37 5 37 0.490 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0527 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #9 C2 #10 N1 17 37 37 45 0 1.344 0.004 0.000 7.000 0.000 S1 C1 #9 C2 #10 C3 17 37 37 37 0 -178.885 0.003 0.000 7.000 0.000 S1 C1 #9 C6 #14 C5 17 37 37 37 0 179.245 0.001 0.000 7.000 0.000 S1 C1 #9 C6 #14 H6 17 37 37 5 0 -0.546 0.001 0.000 7.000 0.000 S1 C7 #15 C8 #16 N2 17 37 37 45 0 -3.858 0.032 0.000 7.000 0.000 S1 C7 #15 C8 #16 C9 17 37 37 37 0 177.831 0.010 0.000 7.000 0.000 S1 C7 #15 C12 #20 C11 17 37 37 37 0 -178.175 0.007 0.000 7.000 0.000 S1 C7 #15 C12 #20 H12 17 37 37 5 0 2.407 0.012 0.000 7.000 0.000 O1 S1 #1 C1 #9 C2 7 17 37 37 0 177.825 0.002 0.000 1.423 0.000 O1 S1 #1 C1 #9 C6 7 17 37 37 0 -3.131 0.004 0.000 1.423 0.000 O1 S1 #1 C7 #15 C8 7 17 37 37 0 133.113 0.758 0.000 1.423 0.000 O1 S1 #1 C7 #15 C12 7 17 37 37 0 -45.948 0.735 0.000 1.423 0.000 O2 N1 #7 C2 #10 C1 32 45 37 37 0 55.007 1.208 0.000 1.800 0.000 O2 N1 #7 C2 #10 C3 32 45 37 37 0 -124.776 1.214 0.000 1.800 0.000 O3 N1 #7 C2 #10 C1 32 45 37 37 0 -124.023 1.236 0.000 1.800 0.000 O3 N1 #7 C2 #10 C3 32 45 37 37 0 56.194 1.243 0.000 1.800 0.000 O4 N2 #8 C8 #16 C7 32 45 37 37 0 -46.260 0.940 0.000 1.800 0.000 O4 N2 #8 C8 #16 C9 32 45 37 37 0 132.123 0.990 0.000 1.800 0.000 O5 N2 #8 C8 #16 C7 32 45 37 37 0 135.812 0.875 0.000 1.800 0.000 O5 N2 #8 C8 #16 C9 32 45 37 37 0 -45.806 0.925 0.000 1.800 0.000 N1 C2 #10 C1 #9 C6 45 37 37 37 0 -177.715 0.011 0.000 7.000 0.000 N1 C2 #10 C3 #11 C4 45 37 37 37 0 178.620 0.004 0.000 7.000 0.000 N1 C2 #10 C3 #11 H3 45 37 37 5 0 -0.942 0.002 0.000 7.000 0.000 N2 C8 #16 C7 #15 C12 45 37 37 37 0 175.217 0.049 0.000 7.000 0.000 N2 C8 #16 C9 #17 C10 45 37 37 37 0 -176.952 0.020 0.000 7.000 0.000 N2 C8 #16 C9 #17 H9 45 37 37 5 0 2.367 0.012 0.000 7.000 0.000 C1 S1 #1 C7 #15 C8 37 17 37 37 0 -120.177 1.063 0.000 1.423 0.000 C1 S1 #1 C7 #15 C12 37 17 37 37 0 60.762 1.084 0.000 1.423 0.000 C1 C2 #10 C3 #11 C4 37 37 37 37 0 -1.160 0.003 0.000 7.000 0.000 C1 C2 #10 C3 #11 H3 37 37 37 5 0 179.278 0.001 0.000 7.000 0.000 C1 C6 #14 C5 #13 C4 37 37 37 37 0 0.361 0.000 0.000 7.000 0.000 C1 C6 #14 C5 #13 H5 37 37 37 5 0 -179.726 0.000 0.000 7.000 0.000 C2 C1 #9 S1 #1 C7 37 37 17 37 0 71.710 1.283 0.000 1.423 0.000 C2 C1 #9 C6 #14 C5 37 37 37 37 0 -1.647 0.006 0.000 7.000 0.000 C2 C1 #9 C6 #14 H6 37 37 37 5 0 178.562 0.004 0.000 7.000 0.000 C2 C3 #11 C4 #12 C5 37 37 37 37 0 -0.211 0.000 0.000 7.000 0.000 C2 C3 #11 C4 #12 H4 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000 C3 C2 #10 C1 #9 C6 37 37 37 37 0 2.057 0.009 0.000 7.000 0.000 C3 C4 #12 C5 #13 C6 37 37 37 37 0 0.599 0.001 0.000 7.000 0.000 C3 C4 #12 C5 #13 H5 37 37 37 5 0 -179.314 0.001 0.000 7.000 0.000 C4 C5 #13 C6 #14 H6 37 37 37 5 0 -179.844 0.000 0.000 7.000 0.000 C5 C4 #12 C3 #11 H3 37 37 37 5 0 179.357 0.001 0.000 7.000 0.000 C6 C1 #9 S1 #1 C7 37 37 17 37 0 -109.246 1.268 0.000 1.423 0.000 C6 C5 #13 C4 #12 H4 37 37 37 5 0 -179.917 0.000 0.000 7.000 0.000 C7 C8 #16 C9 #17 C10 37 37 37 37 0 1.440 0.004 0.000 7.000 0.000 C7 C8 #16 C9 #17 H9 37 37 37 5 0 -179.242 0.001 0.000 7.000 0.000 C7 C12 #20 C11 #19 C10 37 37 37 37 0 -0.687 0.001 0.000 7.000 0.000 C7 C12 #20 C11 #19 H11 37 37 37 5 0 179.662 0.000 0.000 7.000 0.000 C8 C7 #15 C12 #20 C11 37 37 37 37 0 2.716 0.016 0.000 7.000 0.000 C8 C7 #15 C12 #20 H12 37 37 37 5 0 -176.702 0.023 0.000 7.000 0.000 C8 C9 #17 C10 #18 C11 37 37 37 37 0 0.686 0.001 0.000 7.000 0.000 C8 C9 #17 C10 #18 H10 37 37 37 5 0 179.701 0.000 0.000 7.000 0.000 C9 C8 #16 C7 #15 C12 37 37 37 37 0 -3.094 0.020 0.000 7.000 0.000 C9 C10 #18 C11 #19 C12 37 37 37 37 0 -1.057 0.002 0.000 7.000 0.000 C9 C10 #18 C11 #19 H11 37 37 37 5 0 178.594 0.004 0.000 7.000 0.000 C10 C11 #19 C12 #20 H12 37 37 37 5 0 178.741 0.003 0.000 7.000 0.000 C11 C10 #18 C9 #17 H9 37 37 37 5 0 -178.643 0.004 0.000 7.000 0.000 C12 C11 #19 C10 #18 H10 37 37 37 5 0 179.928 0.000 0.000 7.000 0.000 H3 C3 #11 C4 #12 H4 5 37 37 5 0 -0.126 0.000 0.000 7.000 0.000 H4 C4 #12 C5 #13 H5 5 37 37 5 0 0.170 0.000 0.000 7.000 0.000 H5 C5 #13 C6 #14 H6 5 37 37 5 0 0.069 0.000 0.000 7.000 0.000 H9 C9 #17 C10 #18 H10 5 37 37 5 0 0.371 0.000 0.000 7.000 0.000 H10 C10 #18 C11 #19 H11 5 37 37 5 0 -0.421 0.000 0.000 7.000 0.000 H11 C11 #19 C12 #20 H12 5 37 37 5 0 -0.910 0.002 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 15.1066 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 70.486 38.422 81.637 -43.215 17.235 14.829 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 S1 #1 3.109 1.169 2.446 -1.277 -20.332 3.997 0.125 O3 #4 S1 #1 4.080 -0.123 0.096 -0.219 -15.553 3.997 0.125 O4 #5 S1 #1 3.019 1.781 3.325 -1.544 -20.933 3.997 0.125 O4 #5 O1 #2 3.933 -0.058 0.021 -0.079 21.677 3.559 0.076 O4 #5 O2 #3 3.709 -0.074 0.056 -0.130 23.890 3.620 0.076 O5 #6 S1 #1 4.189 -0.116 0.068 -0.184 -15.154 3.997 0.125 O5 #6 O2 #3 3.465 -0.070 0.133 -0.203 25.548 3.620 0.076 O5 #6 O3 #4 3.687 -0.075 0.060 -0.135 24.026 3.620 0.076 N1 #7 S1 #1 3.178 1.604 3.147 -1.542 26.034 4.150 0.137 N1 #7 O4 #5 4.269 -0.053 0.018 -0.071 -36.260 3.850 0.070 N1 #7 O5 #6 3.774 -0.069 0.090 -0.159 -40.957 3.850 0.070 N2 #8 S1 #1 3.176 1.617 3.165 -1.548 26.049 4.150 0.137 N2 #8 O1 #2 4.309 -0.046 0.013 -0.059 -34.551 3.805 0.067 N2 #8 O2 #3 3.384 0.021 0.346 -0.324 -45.607 3.850 0.070 N2 #8 O3 #4 3.877 -0.070 0.064 -0.134 -39.886 3.850 0.070 N2 #8 N1 #7 3.678 -0.036 0.225 -0.261 73.272 4.028 0.072 C1 #9 O2 #3 2.935 1.148 2.035 -0.886 -2.776 3.955 0.064 C1 #9 O3 #4 3.404 0.066 0.407 -0.342 -2.400 3.955 0.064 C1 #9 O4 #5 4.543 -0.041 0.011 -0.052 -2.406 3.955 0.064 C1 #9 N2 #8 4.355 -0.062 0.033 -0.096 4.376 4.115 0.069 C2 #10 O1 #2 3.973 -0.060 0.050 -0.111 -4.117 3.916 0.061 C2 #10 N2 #8 4.489 -0.056 0.022 -0.078 8.826 4.115 0.069 C3 #11 S1 #1 4.166 -0.134 0.161 -0.295 -3.297 4.225 0.135 C3 #11 O2 #3 3.371 0.092 0.456 -0.364 5.678 3.955 0.064 C3 #11 O3 #4 2.870 1.516 2.541 -1.024 6.654 3.955 0.064 C4 #12 S1 #1 4.658 -0.104 0.038 -0.142 -3.936 4.225 0.135 C4 #12 O3 #4 4.202 -0.057 0.029 -0.087 6.092 3.955 0.064 C4 #12 N1 #7 3.713 -0.021 0.249 -0.270 -9.003 4.115 0.069 C4 #12 C1 #9 2.831 3.485 5.191 -1.706 -0.830 4.193 0.068 C5 #13 S1 #1 4.111 -0.131 0.191 -0.322 -3.340 4.225 0.135 C5 #13 O1 #2 4.288 -0.048 0.019 -0.067 5.741 3.916 0.061 C5 #13 N1 #7 4.218 -0.067 0.050 -0.118 -10.585 4.115 0.069 C5 #13 C2 #10 2.773 4.273 6.219 -1.947 -1.760 4.193 0.068 C6 #14 O1 #2 2.896 1.136 1.994 -0.858 6.341 3.916 0.061 C6 #14 O2 #3 4.250 -0.055 0.025 -0.080 6.023 3.955 0.064 C6 #14 N1 #7 3.740 -0.030 0.229 -0.258 -8.941 4.115 0.069 C6 #14 C3 #11 2.792 3.999 5.862 -1.864 1.972 4.193 0.068 C7 #15 O2 #3 3.688 -0.048 0.155 -0.203 -2.957 3.955 0.064 C7 #15 O3 #4 3.750 -0.056 0.126 -0.182 -2.908 3.955 0.064 C7 #15 O4 #5 2.914 1.258 2.186 -0.929 -2.796 3.955 0.064 C7 #15 O5 #6 3.484 0.016 0.309 -0.294 -2.345 3.955 0.064 C7 #15 N1 #7 3.380 0.251 0.748 -0.498 5.620 4.115 0.069 C7 #15 C2 #10 3.331 0.453 1.056 -0.603 0.627 4.193 0.068 C7 #15 C3 #11 4.557 -0.056 0.023 -0.079 -0.692 4.193 0.068 C7 #15 C5 #13 4.808 -0.044 0.011 -0.055 -0.656 4.193 0.068 C7 #15 C6 #14 3.672 0.028 0.350 -0.322 -0.642 4.193 0.068 C8 #16 O1 #2 3.814 -0.060 0.085 -0.145 -4.286 3.916 0.061 C8 #16 O2 #3 3.765 -0.057 0.120 -0.177 -6.020 3.955 0.064 C8 #16 O3 #4 3.679 -0.046 0.160 -0.206 -6.158 3.955 0.064 C8 #16 N1 #7 3.602 0.029 0.359 -0.330 10.969 4.115 0.069 C8 #16 C1 #9 3.808 -0.028 0.226 -0.254 0.550 4.193 0.068 C8 #16 C2 #10 4.069 -0.066 0.099 -0.165 1.426 4.193 0.068 C9 #17 S1 #1 4.147 -0.133 0.171 -0.304 -3.311 4.225 0.135 C9 #17 O3 #4 4.231 -0.056 0.027 -0.083 6.051 3.955 0.064 C9 #17 O4 #5 3.423 0.052 0.381 -0.329 5.593 3.955 0.064 C9 #17 O5 #6 2.812 1.919 3.085 -1.167 6.788 3.955 0.064 C9 #17 N1 #7 4.515 -0.055 0.021 -0.075 -9.896 4.115 0.069 C10 #18 S1 #1 4.645 -0.105 0.039 -0.145 -3.947 4.225 0.135 C10 #18 O5 #6 4.171 -0.058 0.032 -0.091 6.137 3.955 0.064 C10 #18 N2 #8 3.726 -0.025 0.240 -0.265 -8.974 4.115 0.069 C10 #18 C7 #15 2.826 3.555 5.283 -1.727 -0.831 4.193 0.068 C11 #19 S1 #1 4.106 -0.131 0.193 -0.324 -3.343 4.225 0.135 C11 #19 O1 #2 4.412 -0.043 0.013 -0.056 5.582 3.916 0.061 C11 #19 N2 #8 4.237 -0.067 0.048 -0.114 -10.539 4.115 0.069 C11 #19 C1 #9 4.387 -0.063 0.038 -0.101 -0.718 4.193 0.068 C11 #19 C2 #10 4.815 -0.044 0.011 -0.055 -1.362 4.193 0.068 C11 #19 C8 #16 2.782 4.132 6.037 -1.904 -1.754 4.193 0.068 C12 #20 O1 #2 3.064 0.519 1.117 -0.597 5.998 3.916 0.061 C12 #20 O3 #4 4.402 -0.048 0.016 -0.064 5.818 3.955 0.064 C12 #20 O4 #5 4.239 -0.055 0.026 -0.082 6.039 3.955 0.064 C12 #20 N1 #7 4.211 -0.068 0.051 -0.119 -10.603 4.115 0.069 C12 #20 N2 #8 3.761 -0.035 0.214 -0.249 -8.891 4.115 0.069 C12 #20 C1 #9 3.142 1.071 1.950 -0.879 -0.749 4.193 0.068 C12 #20 C2 #10 3.827 -0.033 0.212 -0.246 -1.709 4.193 0.068 C12 #20 C3 #11 4.767 -0.046 0.013 -0.058 1.551 4.193 0.068 C12 #20 C5 #13 4.634 -0.052 0.018 -0.070 1.595 4.193 0.068 C12 #20 C6 #14 3.666 0.031 0.357 -0.325 2.011 4.193 0.068 C12 #20 C9 #17 2.791 4.015 5.883 -1.869 1.973 4.193 0.068 H3 #21 O2 #3 3.603 -0.030 0.014 -0.044 -7.090 3.368 0.034 H3 #21 O3 #4 2.742 0.149 0.411 -0.262 -9.278 3.368 0.034 H3 #21 N1 #7 2.645 0.699 1.157 -0.458 12.571 3.667 0.028 H3 #21 C1 #9 3.441 -0.010 0.083 -0.093 0.685 3.793 0.025 H3 #21 C5 #13 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H3 #21 C6 #14 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H4 #22 C1 #9 3.919 -0.024 0.016 -0.040 0.803 3.793 0.025 H4 #22 C2 #10 3.405 -0.005 0.094 -0.099 1.438 3.793 0.025 H4 #22 C6 #14 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H4 #22 H3 #21 2.478 0.055 0.195 -0.140 2.216 2.970 0.022 H5 #23 C1 #9 3.424 -0.008 0.088 -0.096 0.688 3.793 0.025 H5 #23 C2 #10 3.861 -0.024 0.020 -0.044 1.694 3.793 0.025 H5 #23 C3 #11 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H5 #23 H4 #22 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H6 #24 S1 #1 2.914 0.632 1.197 -0.566 4.688 3.841 0.047 H6 #24 O1 #2 2.438 0.633 1.126 -0.493 -10.010 3.280 0.036 H6 #24 C2 #10 3.397 -0.004 0.097 -0.101 1.442 3.793 0.025 H6 #24 C3 #11 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H6 #24 C4 #12 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H6 #24 C7 #15 3.890 -0.024 0.018 -0.042 0.809 3.793 0.025 H6 #24 C12 #20 3.776 -0.025 0.026 -0.051 -1.953 3.793 0.025 H6 #24 H5 #23 2.458 0.066 0.214 -0.147 2.234 2.970 0.022 H9 #25 O4 #5 3.680 -0.028 0.011 -0.039 -6.944 3.368 0.034 H9 #25 O5 #6 2.617 0.327 0.681 -0.354 -9.713 3.368 0.034 H9 #25 N2 #8 2.649 0.687 1.141 -0.454 12.553 3.667 0.028 H9 #25 C7 #15 3.437 -0.009 0.084 -0.093 0.686 3.793 0.025 H9 #25 C11 #19 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H9 #25 C12 #20 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H10 #26 C7 #15 3.914 -0.024 0.016 -0.040 0.804 3.793 0.025 H10 #26 C8 #16 3.409 -0.006 0.093 -0.099 1.436 3.793 0.025 H10 #26 C12 #20 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H10 #26 H9 #25 2.473 0.058 0.200 -0.142 2.221 2.970 0.022 H11 #27 C7 #15 3.423 -0.008 0.088 -0.096 0.688 3.793 0.025 H11 #27 C8 #16 3.871 -0.024 0.019 -0.043 1.690 3.793 0.025 H11 #27 C9 #17 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H11 #27 H10 #26 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H12 #28 S1 #1 2.921 0.612 1.170 -0.558 4.678 3.841 0.047 H12 #28 O1 #2 2.782 0.060 0.272 -0.211 -8.795 3.280 0.036 H12 #28 C1 #9 2.977 0.200 0.437 -0.237 1.053 3.793 0.025 H12 #28 C2 #10 3.888 -0.024 0.018 -0.042 1.682 3.793 0.025 H12 #28 C5 #13 4.002 -0.022 0.012 -0.035 -1.844 3.793 0.025 H12 #28 C6 #14 3.070 0.119 0.313 -0.194 -2.395 3.793 0.025 H12 #28 C8 #16 3.402 -0.005 0.095 -0.100 1.439 3.793 0.025 H12 #28 C9 #17 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H12 #28 C10 #18 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H12 #28 H6 #24 2.996 -0.021 0.019 -0.041 2.453 2.970 0.022 H12 #28 H11 #27 2.461 0.065 0.212 -0.147 2.232 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIPOTASSIUM HYDRAZINE-1,2-BIS(DITHIOFORMATE) (AT -85 DEG.C) 981051410 New Structure Name/Conformational Index: DIGCOL ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S2CM S2 #2 S2CM N1 #3 NC=S C1 #4 CS2M H1 #5 HNCS N1E #6 NC=S C1E #7 CS2M H1E #8 HNCS S1E #9 S2CM S2E #10 S2CM OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 S2 #2 72 N1 #3 10 C1 #4 41 H1 #5 28 N1E #6 10 C1E #7 41 H1E #8 28 S1E #9 72 S2E #10 72 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -0.500 S2 #2 -0.500 N1 #3 0.000 C1 #4 0.000 H1 #5 0.000 N1E #6 0.000 C1E #7 0.000 H1E #8 0.000 S1E #9 -0.500 S2E #10 -0.500 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.750 S2 #2 -0.750 N1 #3 -0.666 C1 #4 0.796 H1 #5 0.370 N1E #6 -0.666 C1E #7 0.796 H1E #8 0.370 S1E #9 -0.750 S2E #10 -0.750 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 34.17033 Bond Stretching 2.21518 Angle Bending 8.30319 Out-of-Plane Bending 0.00000 Stretch-Bend -0.60389 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 17.89054 vdW Attraction -8.93356 Net vdW 8.95697 Electrostatic 15.29888 RMS gradient = 3.58E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #4 72 41 0 1.704 1.678 0.026 0.212 4.519 S2 #2 C1 #4 72 41 0 1.706 1.678 0.028 0.235 4.519 N1 #3 C1 #4 10 41 0 1.339 1.325 0.014 0.104 7.466 N1 #3 H1 #5 10 28 0 1.019 1.015 0.004 0.006 6.663 N1 #3 N1E #6 10 10 0 1.440 1.374 0.066 1.099 3.977 N1E #6 C1E #7 10 41 0 1.339 1.325 0.014 0.104 7.466 N1E #6 H1E #8 10 28 0 1.019 1.015 0.004 0.006 6.663 C1E #7 S1E #9 41 72 0 1.704 1.678 0.026 0.212 4.519 C1E #7 S2E #10 41 72 0 1.706 1.678 0.028 0.235 4.519 TOTAL BOND STRAIN ENERGY = 2.2152 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 H1 41 10 28 0 124.112 128.067 -3.955 0.197 0.560 C1 N1 #3 N1E 41 10 10 0 122.108 113.743 8.365 1.787 1.237 H1 N1 #3 N1E 28 10 10 0 113.780 114.715 -0.935 0.014 0.735 S1 C1 #4 S2 72 41 72 0 123.160 130.128 -6.968 1.018 0.912 S1 C1 #4 N1 72 41 10 0 114.435 121.240 -6.805 1.105 1.039 S2 C1 #4 N1 72 41 10 0 122.405 121.240 1.165 0.031 1.039 N1 N1E #6 C1E 10 10 41 0 122.108 113.743 8.365 1.787 1.237 N1 N1E #6 H1E 10 10 28 0 113.780 114.715 -0.935 0.014 0.735 C1E N1E #6 H1E 41 10 28 0 124.112 128.067 -3.955 0.197 0.560 N1E C1E #7 S1E 10 41 72 0 114.435 121.240 -6.805 1.105 1.039 N1E C1E #7 S2E 10 41 72 0 122.405 121.240 1.165 0.031 1.039 S1E C1E #7 S2E 72 41 72 0 123.160 130.128 -6.968 1.018 0.912 TOTAL ANGLE STRAIN ENERGY = 8.3032 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 H1 41 10 28 0 124.112 -3.955 0.014 -0.042 0.300 H1 N1 #3 C1 28 10 41 0 124.112 -3.955 0.004 -0.004 0.100 C1 N1 #3 N1E 41 10 10 0 122.108 8.365 0.014 0.089 0.300 N1E N1 #3 C1 10 10 41 0 122.108 8.365 0.066 0.417 0.300 H1 N1 #3 N1E 28 10 10 0 113.780 -0.935 0.004 -0.001 0.100 N1E N1 #3 H1 10 10 28 0 113.780 -0.935 0.066 -0.047 0.300 S1 C1 #4 S2 72 41 72 0 123.160 -6.968 0.026 -0.229 0.500 S2 C1 #4 S1 72 41 72 0 123.160 -6.968 0.028 -0.242 0.500 S1 C1 #4 N1 72 41 10 0 114.435 -6.805 0.026 -0.224 0.500 N1 C1 #4 S1 10 41 72 0 114.435 -6.805 0.014 -0.073 0.300 S2 C1 #4 N1 72 41 10 0 122.405 1.165 0.028 0.040 0.500 N1 C1 #4 S2 10 41 72 0 122.405 1.165 0.014 0.012 0.300 N1 N1E #6 C1E 10 10 41 0 122.108 8.365 0.066 0.417 0.300 C1E N1E #6 N1 41 10 10 0 122.108 8.365 0.014 0.089 0.300 N1 N1E #6 H1E 10 10 28 0 113.780 -0.935 0.066 -0.047 0.300 H1E N1E #6 N1 28 10 10 0 113.780 -0.935 0.004 -0.001 0.100 C1E N1E #6 H1E 41 10 28 0 124.112 -3.955 0.014 -0.042 0.300 H1E N1E #6 C1E 28 10 41 0 124.112 -3.955 0.004 -0.004 0.100 N1E C1E #7 S1E 10 41 72 0 114.435 -6.805 0.014 -0.073 0.300 S1E C1E #7 N1E 72 41 10 0 114.435 -6.805 0.026 -0.224 0.500 N1E C1E #7 S2E 10 41 72 0 122.405 1.165 0.014 0.012 0.300 S2E C1E #7 N1E 72 41 10 0 122.405 1.165 0.028 0.040 0.500 S1E C1E #7 S2E 72 41 72 0 123.160 -6.968 0.026 -0.229 0.500 S2E C1E #7 S1E 72 41 72 0 123.160 -6.968 0.028 -0.242 0.500 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6039 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 H1 N1E #6 41 10 28 10 0.000 0.000 -0.020 C1 N1 N1E H1 #5 41 10 10 28 0.000 0.000 -0.020 H1 N1 N1E C1 #4 28 10 10 41 0.000 0.000 -0.020 S1 C1 S2 N1 #3 72 41 72 10 0.000 0.000 0.180 S1 C1 N1 S2 #2 72 41 10 72 0.000 0.000 0.180 S2 C1 N1 S1 #1 72 41 10 72 0.000 0.000 0.180 N1 N1E C1E H1E #8 10 10 41 28 0.000 0.000 -0.020 N1 N1E H1E C1E #7 10 10 28 41 0.000 0.000 -0.020 C1E N1E H1E N1 #3 41 10 28 10 0.000 0.000 -0.020 N1E C1E S1E S2E #10 10 41 72 72 0.000 0.000 0.180 N1E C1E S2E S1E #9 10 41 72 72 0.000 0.000 0.180 S1E C1E S2E N1E #6 72 41 72 10 0.000 0.000 0.180 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 N1 #3 H1 72 41 10 28 0 -0.006 0.000 0.000 6.000 0.000 S1 C1 #4 N1 #3 N1E 72 41 10 10 0 179.999 0.000 0.000 6.000 0.000 S2 C1 #4 N1 #3 H1 72 41 10 28 0 179.999 0.000 0.000 6.000 0.000 S2 C1 #4 N1 #3 N1E 72 41 10 10 0 0.005 0.000 0.000 6.000 0.000 N1 N1E #6 C1E #7 S1E 10 10 41 72 0 179.997 0.000 0.000 6.000 0.000 N1 N1E #6 C1E #7 S2E 10 10 41 72 0 -0.001 0.000 0.000 6.000 0.000 C1 N1 #3 N1E #6 C1E 41 10 10 41 0 180.000 0.000 0.000 0.000 0.000 C1 N1 #3 N1E #6 H1E 41 10 10 28 0 -0.005 0.000 0.000 0.000 0.000 H1 N1 #3 N1E #6 C1E 28 10 10 41 0 0.005 0.000 0.000 0.000 0.000 H1 N1 #3 N1E #6 H1E 28 10 10 28 0 -180.000 0.000 0.000 0.000 0.000 H1E N1E #6 C1E #7 S1E 28 10 41 72 0 0.003 0.000 0.000 6.000 0.000 H1E N1E #6 C1E #7 S2E 28 10 41 72 0 -179.995 0.000 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 24.256 8.957 17.891 -8.934 15.299 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #5 S1 #1 2.710 -0.019 0.072 -0.091 -25.045 2.924 0.028 N1E #6 S1 #1 3.946 -0.033 0.430 -0.463 31.128 4.379 0.118 N1E #6 S2 #2 3.027 4.755 7.303 -2.548 40.434 4.379 0.118 C1E #7 S1 #1 4.989 -0.082 0.024 -0.105 -39.341 4.407 0.119 C1E #7 S2 #2 4.363 -0.119 0.135 -0.254 -44.920 4.407 0.119 C1E #7 C1 #4 3.653 -0.038 0.201 -0.239 42.610 3.984 0.068 C1E #7 H1 #5 2.571 0.298 0.628 -0.330 27.990 3.299 0.033 H1E #8 S2 #2 2.525 0.024 0.167 -0.143 -35.779 2.924 0.028 H1E #8 C1 #4 2.571 0.298 0.628 -0.330 27.990 3.299 0.033 S1E #9 S2 #2 5.235 -0.197 0.065 -0.262 35.344 4.695 0.268 S1E #9 N1 #3 3.946 -0.033 0.430 -0.463 31.128 4.379 0.118 S1E #9 C1 #4 4.989 -0.082 0.024 -0.105 -39.341 4.407 0.119 S1E #9 H1E #8 2.710 -0.019 0.072 -0.091 -25.045 2.924 0.028 S2E #10 S1 #1 5.235 -0.197 0.065 -0.262 35.344 4.695 0.268 S2E #10 S2 #2 5.527 -0.152 0.032 -0.183 33.492 4.695 0.268 S2E #10 N1 #3 3.027 4.755 7.303 -2.548 40.434 4.379 0.118 S2E #10 C1 #4 4.363 -0.119 0.135 -0.254 -44.920 4.407 0.119 S2E #10 H1 #5 2.525 0.024 0.167 -0.143 -35.779 2.924 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2-BIS(METHYLTRITHIOCARBONATO)-ETHANE (AT -40 DEG.C) 981051410 New Structure Name/Conformational Index: DIGCUR ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S11 #1 S=C S21 #2 S S31 #3 S C11 #4 CR C21 #5 CSS C31 #6 CR H11 #7 HC H21 #8 HC H31 #9 HC H41 #10 HC H51 #11 HC C31A #12 CR S31A #13 S H41A #14 HC H51A #15 HC C21A #16 CSS S11A #17 S=C S21A #18 S C11A #19 CR H11A #20 HC H21A #21 HC H31A #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S11 #1 16 S21 #2 15 S31 #3 15 C11 #4 1 C21 #5 3 C31 #6 1 H11 #7 5 H21 #8 5 H31 #9 5 H41 #10 5 H51 #11 5 C31A #12 1 S31A #13 15 H41A #14 5 H51A #15 5 C21A #16 3 S11A #17 16 S21A #18 15 C11A #19 1 H11A #20 5 H21A #21 5 H31A #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S11 #1 0.000 S21 #2 0.000 S31 #3 0.000 C11 #4 0.000 C21 #5 0.000 C31 #6 0.000 H11 #7 0.000 H21 #8 0.000 H31 #9 0.000 H41 #10 0.000 H51 #11 0.000 C31A #12 0.000 S31A #13 0.000 H41A #14 0.000 H51A #15 0.000 C21A #16 0.000 S11A #17 0.000 S21A #18 0.000 C11A #19 0.000 H11A #20 0.000 H21A #21 0.000 H31A #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S11 #1 -0.380 S21 #2 -0.371 S31 #3 -0.371 C11 #4 0.230 C21 #5 0.662 C31 #6 0.230 H11 #7 0.000 H21 #8 0.000 H31 #9 0.000 H41 #10 0.000 H51 #11 0.000 C31A #12 0.230 S31A #13 -0.371 H41A #14 0.000 H51A #15 0.000 C21A #16 0.662 S11A #17 -0.380 S21A #18 -0.371 C11A #19 0.230 H11A #20 0.000 H21A #21 0.000 H31A #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -17.62973 Bond Stretching 0.39197 Angle Bending 2.32995 Out-of-Plane Bending 0.00723 Stretch-Bend 0.06962 Bond Torsion Rotatable Bonds 10.83467 Ring Bonds 0.00000 Total Torsion 10.83467 Nonbonded vdW Repulsion 22.65524 vdW Attraction -17.52422 Net vdW 5.13102 Electrostatic -36.39420 RMS gradient = 1.49E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S11 #1 C21 #5 16 3 0 1.672 1.665 0.007 0.016 4.735 S21 #2 C11 #4 15 1 0 1.807 1.805 0.002 0.001 2.893 S21 #2 C21 #5 15 3 0 1.758 1.748 0.010 0.025 3.536 S31 #3 C21 #5 15 3 0 1.758 1.748 0.010 0.025 3.536 S31 #3 C31 #6 15 1 0 1.824 1.805 0.019 0.070 2.893 C11 #4 H11 #7 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #4 H21 #8 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #4 H31 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 C31 #6 H41 #10 1 5 0 1.095 1.093 0.002 0.001 4.766 C31 #6 H51 #11 1 5 0 1.094 1.093 0.001 0.001 4.766 C31 #6 C31A #12 1 1 0 1.528 1.508 0.020 0.115 4.258 C31A #12 S31A #13 1 15 0 1.824 1.805 0.019 0.070 2.893 C31A #12 H41A #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C31A #12 H51A #15 1 5 0 1.094 1.093 0.001 0.001 4.766 S31A #13 C21A #16 15 3 0 1.758 1.748 0.010 0.025 3.536 C21A #16 S11A #17 3 16 0 1.672 1.665 0.007 0.016 4.735 C21A #16 S21A #18 3 15 0 1.758 1.748 0.010 0.024 3.536 S21A #18 C11A #19 15 1 0 1.807 1.805 0.002 0.001 2.893 C11A #19 H11A #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C11A #19 H21A #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C11A #19 H31A #22 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.3920 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C11 S21 #2 C21 1 15 3 0 98.915 97.326 1.589 0.073 1.325 C21 S31 #3 C31 3 15 1 0 100.742 97.326 3.416 0.331 1.325 S21 C11 #4 H11 15 1 5 0 109.171 109.609 -0.438 0.002 0.576 S21 C11 #4 H21 15 1 5 0 110.744 109.609 1.135 0.016 0.576 S21 C11 #4 H31 15 1 5 0 110.718 109.609 1.109 0.015 0.576 H11 C11 #4 H21 5 1 5 0 108.419 108.836 -0.417 0.002 0.516 H11 C11 #4 H31 5 1 5 0 108.444 108.836 -0.392 0.002 0.516 H21 C11 #4 H31 5 1 5 0 109.283 108.836 0.447 0.002 0.516 S11 C21 #5 S21 16 3 15 0 122.677 124.329 -1.652 0.059 0.981 S11 C21 #5 S31 16 3 15 0 123.639 124.329 -0.690 0.010 0.981 S21 C21 #5 S31 15 3 15 0 113.681 115.620 -1.939 0.093 1.109 S31 C31 #6 H41 15 1 5 0 109.832 109.609 0.223 0.001 0.576 S31 C31 #6 H51 15 1 5 0 105.827 109.609 -3.782 0.185 0.576 S31 C31 #6 C31A 15 1 1 0 111.980 107.397 4.583 0.331 0.743 H41 C31 #6 H51 5 1 5 0 107.203 108.836 -1.633 0.031 0.516 H41 C31 #6 C31A 5 1 1 0 111.438 110.549 0.889 0.011 0.636 H51 C31 #6 C31A 5 1 1 0 110.304 110.549 -0.245 0.001 0.636 C31 C31A #12 S31A 1 1 15 0 111.980 107.397 4.583 0.331 0.743 C31 C31A #12 H41A 1 1 5 0 111.438 110.549 0.889 0.011 0.636 C31 C31A #12 H51A 1 1 5 0 110.300 110.549 -0.249 0.001 0.636 S31A C31A #12 H41A 15 1 5 0 109.831 109.609 0.222 0.001 0.576 S31A C31A #12 H51A 15 1 5 0 105.828 109.609 -3.781 0.185 0.576 H41A C31A #12 H51A 5 1 5 0 107.206 108.836 -1.630 0.030 0.516 C31A S31A #13 C21A 1 15 3 0 100.740 97.326 3.414 0.330 1.325 S31A C21A #16 S11A 15 3 16 0 123.633 124.329 -0.696 0.010 0.981 S31A C21A #16 S21A 15 3 15 0 113.682 115.620 -1.938 0.093 1.109 S11A C21A #16 S21A 16 3 15 0 122.681 124.329 -1.648 0.059 0.981 C21A S21A #18 C11A 3 15 1 0 98.916 97.326 1.590 0.073 1.325 S21A C11A #19 H11A 15 1 5 0 109.166 109.609 -0.443 0.002 0.576 S21A C11A #19 H21A 15 1 5 0 110.744 109.609 1.135 0.016 0.576 S21A C11A #19 H31A 15 1 5 0 110.716 109.609 1.107 0.015 0.576 H11A C11A #19 H21A 5 1 5 0 108.416 108.836 -0.420 0.002 0.516 H11A C11A #19 H31A 5 1 5 0 108.448 108.836 -0.388 0.002 0.516 H21A C11A #19 H31A 5 1 5 0 109.288 108.836 0.452 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 2.3300 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C11 S21 #2 C21 1 15 3 0 98.915 1.589 0.002 0.003 0.300 C21 S21 #2 C11 3 15 1 0 98.915 1.589 0.010 0.012 0.300 C21 S31 #3 C31 3 15 1 0 100.742 3.416 0.010 0.026 0.300 C31 S31 #3 C21 1 15 3 0 100.742 3.416 0.019 0.048 0.300 S21 C11 #4 H11 15 1 5 0 109.171 -0.438 0.002 -0.001 0.255 H11 C11 #4 S21 5 1 15 0 109.171 -0.438 0.000 0.000 0.018 S21 C11 #4 H21 15 1 5 0 110.744 1.135 0.002 0.002 0.255 H21 C11 #4 S21 5 1 15 0 110.744 1.135 0.000 0.000 0.018 S21 C11 #4 H31 15 1 5 0 110.718 1.109 0.002 0.002 0.255 H31 C11 #4 S21 5 1 15 0 110.718 1.109 0.000 0.000 0.018 H11 C11 #4 H21 5 1 5 0 108.419 -0.417 0.000 0.000 0.115 H21 C11 #4 H11 5 1 5 0 108.419 -0.417 0.000 0.000 0.115 H11 C11 #4 H31 5 1 5 0 108.444 -0.392 0.000 0.000 0.115 H31 C11 #4 H11 5 1 5 0 108.444 -0.392 0.000 0.000 0.115 H21 C11 #4 H31 5 1 5 0 109.283 0.447 0.000 0.000 0.115 H31 C11 #4 H21 5 1 5 0 109.283 0.447 0.000 0.000 0.115 S11 C21 #5 S21 16 3 15 0 122.677 -1.652 0.007 -0.014 0.500 S21 C21 #5 S11 15 3 16 0 122.677 -1.652 0.010 -0.021 0.500 S11 C21 #5 S31 16 3 15 0 123.639 -0.690 0.007 -0.006 0.500 S31 C21 #5 S11 15 3 16 0 123.639 -0.690 0.010 -0.009 0.500 S21 C21 #5 S31 15 3 15 0 113.681 -1.939 0.010 -0.024 0.500 S31 C21 #5 S21 15 3 15 0 113.681 -1.939 0.010 -0.025 0.500 S31 C31 #6 H41 15 1 5 0 109.832 0.223 0.019 0.003 0.255 H41 C31 #6 S31 5 1 15 0 109.832 0.223 0.002 0.000 0.018 S31 C31 #6 H51 15 1 5 0 105.827 -3.782 0.019 -0.045 0.255 H51 C31 #6 S31 5 1 15 0 105.827 -3.782 0.001 0.000 0.018 S31 C31 #6 C31A 15 1 1 0 111.980 4.583 0.019 0.047 0.217 C31A C31 #6 S31 1 1 15 0 111.980 4.583 0.020 0.032 0.139 H41 C31 #6 H51 5 1 5 0 107.203 -1.633 0.002 -0.001 0.115 H51 C31 #6 H41 5 1 5 0 107.203 -1.633 0.001 -0.001 0.115 H41 C31 #6 C31A 5 1 1 0 111.438 0.889 0.002 0.000 0.070 C31A C31 #6 H41 1 1 5 0 111.438 0.889 0.020 0.010 0.227 H51 C31 #6 C31A 5 1 1 0 110.304 -0.245 0.001 0.000 0.070 C31A C31 #6 H51 1 1 5 0 110.304 -0.245 0.020 -0.003 0.227 C31 C31A #12 S31A 1 1 15 0 111.980 4.583 0.020 0.032 0.139 S31A C31A #12 C31 15 1 1 0 111.980 4.583 0.019 0.047 0.217 C31 C31A #12 H41A 1 1 5 0 111.438 0.889 0.020 0.010 0.227 H41A C31A #12 C31 5 1 1 0 111.438 0.889 0.002 0.000 0.070 C31 C31A #12 H51A 1 1 5 0 110.300 -0.249 0.020 -0.003 0.227 H51A C31A #12 C31 5 1 1 0 110.300 -0.249 0.001 0.000 0.070 S31A C31A #12 H41A 15 1 5 0 109.831 0.222 0.019 0.003 0.255 H41A C31A #12 S31A 5 1 15 0 109.831 0.222 0.002 0.000 0.018 S31A C31A #12 H51A 15 1 5 0 105.828 -3.781 0.019 -0.045 0.255 H51A C31A #12 S31A 5 1 15 0 105.828 -3.781 0.001 0.000 0.018 H41A C31A #12 H51A 5 1 5 0 107.206 -1.630 0.002 -0.001 0.115 H51A C31A #12 H41A 5 1 5 0 107.206 -1.630 0.001 -0.001 0.115 C31A S31A #13 C21A 1 15 3 0 100.740 3.414 0.019 0.048 0.300 C21A S31A #13 C31A 3 15 1 0 100.740 3.414 0.010 0.026 0.300 S31A C21A #16 S11A 15 3 16 0 123.633 -0.696 0.010 -0.009 0.500 S11A C21A #16 S31A 16 3 15 0 123.633 -0.696 0.007 -0.006 0.500 S31A C21A #16 S21A 15 3 15 0 113.682 -1.938 0.010 -0.025 0.500 S21A C21A #16 S31A 15 3 15 0 113.682 -1.938 0.010 -0.024 0.500 S11A C21A #16 S21A 16 3 15 0 122.681 -1.648 0.007 -0.014 0.500 S21A C21A #16 S11A 15 3 16 0 122.681 -1.648 0.010 -0.020 0.500 C21A S21A #18 C11A 3 15 1 0 98.916 1.590 0.010 0.012 0.300 C11A S21A #18 C21A 1 15 3 0 98.916 1.590 0.002 0.003 0.300 S21A C11A #19 H11A 15 1 5 0 109.166 -0.443 0.002 -0.001 0.255 H11A C11A #19 S21A 5 1 15 0 109.166 -0.443 0.000 0.000 0.018 S21A C11A #19 H21A 15 1 5 0 110.744 1.135 0.002 0.002 0.255 H21A C11A #19 S21A 5 1 15 0 110.744 1.135 0.000 0.000 0.018 S21A C11A #19 H31A 15 1 5 0 110.716 1.107 0.002 0.002 0.255 H31A C11A #19 S21A 5 1 15 0 110.716 1.107 0.000 0.000 0.018 H11A C11A #19 H21A 5 1 5 0 108.416 -0.420 0.000 0.000 0.115 H21A C11A #19 H11A 5 1 5 0 108.416 -0.420 0.000 0.000 0.115 H11A C11A #19 H31A 5 1 5 0 108.448 -0.388 0.000 0.000 0.115 H31A C11A #19 H11A 5 1 5 0 108.448 -0.388 0.000 0.000 0.115 H21A C11A #19 H31A 5 1 5 0 109.288 0.452 0.000 0.000 0.115 H31A C11A #19 H21A 5 1 5 0 109.288 0.452 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0696 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S11 C21 S21 S31 #3 16 3 15 15 0.661 0.001 0.130 S11 C21 S31 S21 #2 16 3 15 15 -0.669 0.001 0.130 S21 C21 S31 S11 #1 15 3 15 16 0.608 0.001 0.130 S31A C21A S11A S21A #18 15 3 16 15 -0.677 0.001 0.130 S31A C21A S21A S11A #17 15 3 15 16 0.615 0.001 0.130 S11A C21A S21A S31A #13 16 3 15 15 -0.669 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0072 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S11 C21 #5 S21 #2 C11 16 3 15 1 0 -88.151 1.422 0.000 1.423 0.000 S11 C21 #5 S31 #3 C31 16 3 15 1 0 -71.843 1.285 0.000 1.423 0.000 S21 C21 #5 S31 #3 C31 15 3 15 1 0 108.887 1.274 0.000 1.423 0.000 S31 C21 #5 S21 #2 C11 15 3 15 1 0 91.127 1.422 0.000 1.423 0.000 S31 C31 #6 C31A #12 S31A 15 1 1 15 0 180.000 0.000 -0.177 0.000 0.049 S31 C31 #6 C31A #12 H41A 15 1 1 5 0 -56.528 0.441 1.142 -0.644 0.367 S31 C31 #6 C31A #12 H51A 15 1 1 5 0 62.425 0.331 1.142 -0.644 0.367 C21 S21 #2 C11 #4 H11 3 15 1 5 0 -178.808 0.000 0.000 0.000 0.400 C21 S21 #2 C11 #4 H21 3 15 1 5 0 61.892 0.001 0.000 0.000 0.400 C21 S21 #2 C11 #4 H31 3 15 1 5 0 -59.493 0.000 0.000 0.000 0.400 C21 S31 #3 C31 #6 H41 3 15 1 5 0 52.474 0.015 0.000 0.000 0.400 C21 S31 #3 C31 #6 H51 3 15 1 5 0 167.879 0.039 0.000 0.000 0.400 C21 S31 #3 C31 #6 C31A 3 15 1 1 0 -71.898 0.038 0.000 0.000 0.400 C31 C31A #12 S31A #13 C21A 1 1 15 3 0 71.894 0.038 0.000 0.000 0.400 H41 C31 #6 C31A #12 S31A 5 1 1 15 0 56.528 0.441 1.142 -0.644 0.367 H41 C31 #6 C31A #12 H41A 5 1 1 5 0 -180.000 0.000 0.284 -1.386 0.314 H41 C31 #6 C31A #12 H51A 5 1 1 5 0 -61.047 -0.850 0.284 -1.386 0.314 H51 C31 #6 C31A #12 S31A 5 1 1 15 0 -62.423 0.331 1.142 -0.644 0.367 H51 C31 #6 C31A #12 H41A 5 1 1 5 0 61.049 -0.850 0.284 -1.386 0.314 H51 C31 #6 C31A #12 H51A 5 1 1 5 0 -179.998 0.000 0.284 -1.386 0.314 C31A S31A #13 C21A #16 S11A 1 15 3 16 0 71.848 1.285 0.000 1.423 0.000 C31A S31A #13 C21A #16 S21A 1 15 3 15 0 -108.890 1.274 0.000 1.423 0.000 S31A C21A #16 S21A #18 C11A 15 3 15 1 0 -91.126 1.422 0.000 1.423 0.000 H41A C31A #12 S31A #13 C21A 5 1 15 3 0 -52.478 0.015 0.000 0.000 0.400 H51A C31A #12 S31A #13 C21A 5 1 15 3 0 -167.888 0.039 0.000 0.000 0.400 C21A S21A #18 C11A #19 H11A 3 15 1 5 0 178.812 0.000 0.000 0.000 0.400 C21A S21A #18 C11A #19 H21A 3 15 1 5 0 -61.895 0.001 0.000 0.000 0.400 C21A S21A #18 C11A #19 H31A 3 15 1 5 0 59.496 0.000 0.000 0.000 0.400 S11A C21A #16 S21A #18 C11A 16 3 15 1 0 88.144 1.422 0.000 1.423 0.000 TOTAL TORSION STRAIN ENERGY = 10.8347 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -20.429 5.131 22.655 -17.524 -36.394 10.835 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C11 #4 S11 #1 3.695 0.218 0.924 -0.706 -5.812 4.372 0.118 C11 #4 S31 #3 3.664 0.050 0.654 -0.605 -5.722 4.180 0.128 C31 #6 S11 #1 3.569 0.485 1.367 -0.883 -6.014 4.372 0.118 C31 #6 S21 #2 3.941 -0.107 0.269 -0.376 -5.325 4.180 0.128 H11 #7 C21 #5 3.690 -0.027 0.022 -0.050 0.000 3.633 0.027 H21 #8 S11 #1 3.385 0.165 0.455 -0.290 0.000 4.159 0.038 H21 #8 S31 #3 4.111 -0.041 0.025 -0.066 0.000 3.929 0.044 H21 #8 C21 #5 2.911 0.159 0.390 -0.231 0.000 3.633 0.027 H31 #9 S11 #1 4.034 -0.037 0.056 -0.093 0.000 4.159 0.038 H31 #9 S31 #3 3.313 0.087 0.357 -0.270 0.000 3.929 0.044 H31 #9 C21 #5 2.888 0.182 0.425 -0.243 0.000 3.633 0.027 H41 #10 S11 #1 3.127 0.573 1.055 -0.482 0.000 4.159 0.038 H41 #10 S21 #2 4.287 -0.036 0.014 -0.050 0.000 3.929 0.044 H41 #10 C21 #5 2.871 0.201 0.454 -0.253 0.000 3.633 0.027 H51 #11 S11 #1 4.481 -0.032 0.014 -0.047 0.000 4.159 0.038 H51 #11 C21 #5 3.695 -0.027 0.022 -0.049 0.000 3.633 0.027 C31A #12 S11 #1 4.291 -0.117 0.150 -0.267 -6.686 4.372 0.118 C31A #12 S21 #2 3.862 -0.083 0.346 -0.429 -7.243 4.180 0.128 C31A #12 C21 #5 3.299 0.181 0.625 -0.445 11.322 3.961 0.068 S31A #13 S11 #1 5.545 -0.120 0.018 -0.139 8.367 4.529 0.263 S31A #13 S21 #2 5.525 -0.102 0.012 -0.114 8.199 4.369 0.268 S31A #13 S31 #3 4.451 -0.264 0.212 -0.475 7.616 4.369 0.268 S31A #13 C21 #5 4.914 -0.076 0.016 -0.092 -16.431 4.198 0.129 S31A #13 H41 #10 2.968 0.629 1.176 -0.547 0.000 3.929 0.044 S31A #13 H51 #11 3.002 0.538 1.046 -0.508 0.000 3.929 0.044 H41A #14 S21 #2 3.961 -0.044 0.040 -0.084 0.000 3.929 0.044 H41A #14 S31 #3 2.968 0.629 1.176 -0.547 0.000 3.929 0.044 H41A #14 C21 #5 3.725 -0.027 0.020 -0.047 0.000 3.633 0.027 H41A #14 H41 #10 3.094 -0.020 0.013 -0.033 0.000 2.970 0.022 H41A #14 H51 #11 2.531 0.031 0.153 -0.122 0.000 2.970 0.022 H51A #15 S11 #1 3.824 -0.023 0.109 -0.131 0.000 4.159 0.038 H51A #15 S21 #2 3.185 0.208 0.556 -0.348 0.000 3.929 0.044 H51A #15 S31 #3 3.002 0.538 1.046 -0.509 0.000 3.929 0.044 H51A #15 C21 #5 2.899 0.171 0.408 -0.238 0.000 3.633 0.027 H51A #15 H41 #10 2.531 0.031 0.153 -0.122 0.000 2.970 0.022 H51A #15 H51 #11 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022 C21A #16 S31 #3 4.914 -0.076 0.016 -0.092 -16.431 4.198 0.129 C21A #16 C31 #6 3.299 0.181 0.626 -0.445 11.322 3.961 0.068 C21A #16 H41 #10 3.725 -0.027 0.020 -0.047 0.000 3.633 0.027 C21A #16 H51 #11 2.899 0.171 0.409 -0.238 0.000 3.633 0.027 C21A #16 H41A #14 2.871 0.201 0.454 -0.253 0.000 3.633 0.027 C21A #16 H51A #15 3.695 -0.027 0.022 -0.049 0.000 3.633 0.027 S11A #17 S31 #3 5.545 -0.120 0.018 -0.139 8.368 4.529 0.263 S11A #17 C31 #6 4.291 -0.117 0.150 -0.267 -6.686 4.372 0.118 S11A #17 H51 #11 3.824 -0.023 0.109 -0.131 0.000 4.159 0.038 S11A #17 C31A #12 3.569 0.485 1.368 -0.883 -6.015 4.372 0.118 S11A #17 H41A #14 3.127 0.573 1.056 -0.482 0.000 4.159 0.038 S11A #17 H51A #15 4.481 -0.032 0.014 -0.047 0.000 4.159 0.038 S21A #18 S31 #3 5.525 -0.102 0.012 -0.114 8.199 4.369 0.268 S21A #18 C31 #6 3.862 -0.083 0.346 -0.429 -7.243 4.180 0.128 S21A #18 H41 #10 3.961 -0.044 0.040 -0.084 0.000 3.929 0.044 S21A #18 H51 #11 3.185 0.208 0.556 -0.348 0.000 3.929 0.044 S21A #18 C31A #12 3.941 -0.107 0.269 -0.376 -5.325 4.180 0.128 S21A #18 H41A #14 4.287 -0.036 0.014 -0.050 0.000 3.929 0.044 C11A #19 S31A #13 3.664 0.050 0.654 -0.605 -5.722 4.180 0.128 C11A #19 S11A #17 3.695 0.218 0.924 -0.706 -5.812 4.372 0.118 H11A #20 C21A #16 3.690 -0.027 0.022 -0.050 0.000 3.633 0.027 H21A #21 S31A #13 4.111 -0.041 0.025 -0.066 0.000 3.929 0.044 H21A #21 C21A #16 2.911 0.159 0.390 -0.231 0.000 3.633 0.027 H21A #21 S11A #17 3.385 0.165 0.455 -0.290 0.000 4.159 0.038 H31A #22 S31A #13 3.313 0.087 0.357 -0.270 0.000 3.929 0.044 H31A #22 C21A #16 2.888 0.182 0.425 -0.243 0.000 3.633 0.027 H31A #22 S11A #17 4.034 -0.037 0.056 -0.093 0.000 4.159 0.038 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: OBAFLUORIN ACETONITRILE SOLVATE 981051410 New Structure Name/Conformational Index: DIGLEK RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CO O2 #2 OC=O O11 #3 O=CN O13 #4 OC=C O14 #5 OC=C O15 #6 O2N O16 #7 O2N N1 #8 NC=O N2 #9 NO2 C1 #10 COO C2 #11 CR4R C3 #12 CR4R C4 #13 CR C5 #14 CB C6 #15 CB C7 #16 CB C8 #17 CB C9 #18 CB C10 #19 CB C11 #20 C=ON C12 #21 CB C13 #22 CB C14 #23 CB C15 #24 CB C16 #25 CB C17 #26 CB H2 #27 HC H3 #28 HC H41 #29 HC H42 #30 HC H6 #31 HC H7 #32 HC H9 #33 HC H10 #34 HC H15 #35 HC H16 #36 HC H17 #37 HC H1 #38 HNCO H14 #39 HOCC H13 #40 HOCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 O11 #3 7 O13 #4 6 O14 #5 6 O15 #6 32 O16 #7 32 N1 #8 10 N2 #9 45 C1 #10 3 C2 #11 20 C3 #12 20 C4 #13 1 C5 #14 37 C6 #15 37 C7 #16 37 C8 #17 37 C9 #18 37 C10 #19 37 C11 #20 3 C12 #21 37 C13 #22 37 C14 #23 37 C15 #24 37 C16 #25 37 C17 #26 37 H2 #27 5 H3 #28 5 H41 #29 5 H42 #30 5 H6 #31 5 H7 #32 5 H9 #33 5 H10 #34 5 H15 #35 5 H16 #36 5 H17 #37 5 H1 #38 28 H14 #39 29 H13 #40 29 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O11 #3 0.000 O13 #4 0.000 O14 #5 0.000 O15 #6 0.000 O16 #7 0.000 N1 #8 0.000 N2 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 C11 #20 0.000 C12 #21 0.000 C13 #22 0.000 C14 #23 0.000 C15 #24 0.000 C16 #25 0.000 C17 #26 0.000 H2 #27 0.000 H3 #28 0.000 H41 #29 0.000 H42 #30 0.000 H6 #31 0.000 H7 #32 0.000 H9 #33 0.000 H10 #34 0.000 H15 #35 0.000 H16 #36 0.000 H17 #37 0.000 H1 #38 0.000 H14 #39 0.000 H13 #40 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.408 O11 #3 -0.570 O13 #4 -0.532 O14 #5 -0.532 O15 #6 -0.520 O16 #7 -0.520 N1 #8 -0.655 N2 #9 0.907 C1 #10 0.667 C2 #11 0.278 C3 #12 0.258 C4 #13 0.143 C5 #14 -0.143 C6 #15 -0.150 C7 #16 -0.150 C8 #17 0.133 C9 #18 -0.150 C10 #19 -0.150 C11 #20 0.544 C12 #21 0.086 C13 #22 0.083 C14 #23 0.083 C15 #24 -0.150 C16 #25 -0.150 C17 #26 -0.150 H2 #27 0.000 H3 #28 0.000 H41 #29 0.000 H42 #30 0.000 H6 #31 0.150 H7 #32 0.150 H9 #33 0.150 H10 #34 0.150 H15 #35 0.150 H16 #36 0.150 H17 #37 0.150 H1 #38 0.370 H14 #39 0.450 H13 #40 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 87.73653 Bond Stretching 5.41270 Angle Bending 13.60758 Out-of-Plane Bending 0.08715 Stretch-Bend 0.24989 Bond Torsion Rotatable Bonds 2.04098 Ring Bonds 2.24634 Total Torsion 4.28733 Nonbonded vdW Repulsion 100.70802 vdW Attraction -55.84608 Net vdW 44.86195 Electrostatic 19.22993 RMS gradient = 4.54E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #10 7 3 0 1.209 1.222 -0.013 0.151 12.950 O2 #2 C1 #10 6 3 0 1.356 1.355 0.001 0.000 5.801 O2 #2 C3 #12 6 20 0 1.468 1.433 0.035 0.451 5.623 O11 #3 C11 #20 7 3 0 1.229 1.222 0.007 0.051 12.950 O13 #4 C13 #22 6 37 0 1.375 1.376 -0.001 0.001 5.614 O13 #4 H13 #40 6 29 0 0.986 0.973 0.013 0.087 7.839 O14 #5 C14 #23 6 37 0 1.365 1.376 -0.011 0.048 5.614 O14 #5 H14 #39 6 29 0 0.979 0.973 0.006 0.019 7.839 O15 #6 N2 #9 32 45 0 1.239 1.233 0.006 0.026 9.420 O16 #7 N2 #9 32 45 0 1.240 1.233 0.007 0.031 9.420 N1 #8 C2 #11 10 20 0 1.485 1.456 0.029 0.250 4.240 N1 #8 C11 #20 10 3 0 1.379 1.369 0.010 0.039 5.829 N1 #8 H1 #38 10 28 0 1.013 1.015 -0.002 0.002 6.663 N2 #9 C8 #17 45 37 0 1.468 1.431 0.037 0.426 4.705 C1 #10 C2 #11 3 20 0 1.545 1.530 0.015 0.055 3.298 C2 #11 C3 #12 20 20 0 1.550 1.526 0.024 0.144 3.663 C2 #11 H2 #27 20 5 0 1.097 1.093 0.004 0.005 4.852 C3 #12 C4 #13 20 1 0 1.531 1.504 0.027 0.226 4.650 C3 #12 H3 #28 20 5 0 1.098 1.093 0.005 0.009 4.852 C4 #13 C5 #14 1 37 0 1.511 1.486 0.025 0.213 4.957 C4 #13 H41 #29 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #13 H42 #30 1 5 0 1.097 1.093 0.004 0.007 4.766 C5 #14 C6 #15 37 37 0 1.403 1.374 0.029 0.319 5.573 C5 #14 C10 #19 37 37 0 1.405 1.374 0.031 0.367 5.573 C6 #15 C7 #16 37 37 0 1.398 1.374 0.024 0.217 5.573 C6 #15 H6 #31 37 5 0 1.088 1.084 0.004 0.007 5.306 C7 #16 C8 #17 37 37 0 1.400 1.374 0.026 0.250 5.573 C7 #16 H7 #32 37 5 0 1.088 1.084 0.004 0.007 5.306 C8 #17 C9 #18 37 37 0 1.399 1.374 0.025 0.236 5.573 C9 #18 C10 #19 37 37 0 1.397 1.374 0.023 0.207 5.573 C9 #18 H9 #33 37 5 0 1.088 1.084 0.004 0.007 5.306 C10 #19 H10 #34 37 5 0 1.089 1.084 0.005 0.008 5.306 C11 #20 C12 #21 3 37 1 1.486 1.457 0.029 0.252 4.488 C12 #21 C13 #22 37 37 0 1.402 1.374 0.028 0.303 5.573 C12 #21 C17 #26 37 37 0 1.404 1.374 0.030 0.342 5.573 C13 #22 C14 #23 37 37 0 1.393 1.374 0.019 0.142 5.573 C14 #23 C15 #24 37 37 0 1.387 1.374 0.013 0.069 5.573 C15 #24 C16 #25 37 37 0 1.394 1.374 0.020 0.158 5.573 C15 #24 H15 #35 37 5 0 1.087 1.084 0.003 0.003 5.306 C16 #25 C17 #26 37 37 0 1.400 1.374 0.026 0.265 5.573 C16 #25 H16 #36 37 5 0 1.088 1.084 0.004 0.006 5.306 C17 #26 H17 #37 37 5 0 1.086 1.084 0.002 0.001 5.306 TOTAL BOND STRAIN ENERGY = 5.4127 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O2 #2 C3 3 6 20 4 92.736 91.216 1.520 0.088 1.748 C13 O13 #4 H13 37 6 29 0 107.230 105.409 1.821 0.052 0.726 C14 O14 #5 H14 37 6 29 0 105.236 105.409 -0.173 0.000 0.726 C2 N1 #8 C11 20 10 3 0 120.622 122.540 -1.918 0.077 0.936 C2 N1 #8 H1 20 10 28 0 119.378 123.394 -4.016 0.202 0.555 C11 N1 #8 H1 3 10 28 0 119.961 120.277 -0.316 0.001 0.575 O15 N2 #9 O16 32 45 32 0 124.479 128.036 -3.557 0.417 1.467 O15 N2 #9 C8 32 45 37 0 117.815 117.857 -0.042 0.000 1.298 O16 N2 #9 C8 32 45 37 0 117.705 117.857 -0.152 0.001 1.298 O1 C1 #10 O2 7 3 6 0 128.540 124.425 4.115 0.417 1.155 O1 C1 #10 C2 7 3 20 0 137.353 129.492 7.861 0.913 0.713 O2 C1 #10 C2 6 3 20 4 94.078 93.130 0.948 0.029 1.495 N1 C2 #11 C1 10 20 3 0 116.202 113.988 2.214 0.107 1.016 N1 C2 #11 C3 10 20 20 0 117.991 113.170 4.821 0.508 1.032 N1 C2 #11 H2 10 20 5 0 111.727 112.010 -0.283 0.001 0.663 C1 C2 #11 C3 3 20 20 4 82.706 88.961 -6.255 1.364 1.524 C1 C2 #11 H2 3 20 5 0 111.178 112.989 -1.811 0.045 0.624 C3 C2 #11 H2 20 20 5 0 114.079 113.940 0.139 0.000 0.564 O2 C3 #12 C2 6 20 20 4 89.612 93.413 -3.801 0.466 1.433 O2 C3 #12 C4 6 20 1 0 108.555 110.677 -2.122 0.123 1.231 O2 C3 #12 H3 6 20 5 0 108.962 111.352 -2.390 0.104 0.818 C2 C3 #12 C4 20 20 1 0 123.094 113.313 9.781 0.981 0.502 C2 C3 #12 H3 20 20 5 0 112.028 113.940 -1.912 0.046 0.564 C4 C3 #12 H3 1 20 5 0 111.634 114.057 -2.423 0.055 0.417 C3 C4 #13 C5 20 1 37 0 112.738 107.428 5.310 0.626 1.052 C3 C4 #13 H41 20 1 5 0 109.822 111.000 -1.178 0.022 0.706 C3 C4 #13 H42 20 1 5 0 109.655 111.000 -1.345 0.028 0.706 C5 C4 #13 H41 37 1 5 0 108.117 109.491 -1.374 0.026 0.627 C5 C4 #13 H42 37 1 5 0 109.912 109.491 0.421 0.002 0.627 H41 C4 #13 H42 5 1 5 0 106.389 108.836 -2.447 0.069 0.516 C4 C5 #14 C6 1 37 37 0 121.394 120.419 0.975 0.017 0.803 C4 C5 #14 C10 1 37 37 0 119.659 120.419 -0.760 0.010 0.803 C6 C5 #14 C10 37 37 37 0 118.914 119.977 -1.063 0.017 0.669 C5 C6 #15 C7 37 37 37 0 120.668 119.977 0.691 0.007 0.669 C5 C6 #15 H6 37 37 5 0 120.844 120.571 0.273 0.001 0.563 C7 C6 #15 H6 37 37 5 0 118.488 120.571 -2.083 0.054 0.563 C6 C7 #16 C8 37 37 37 0 119.630 119.977 -0.347 0.002 0.669 C6 C7 #16 H7 37 37 5 0 119.119 120.571 -1.452 0.026 0.563 C8 C7 #16 H7 37 37 5 0 121.250 120.571 0.679 0.006 0.563 N2 C8 #17 C7 45 37 37 0 119.755 112.337 7.418 1.274 1.114 N2 C8 #17 C9 45 37 37 0 119.793 112.337 7.456 1.287 1.114 C7 C8 #17 C9 37 37 37 0 120.452 119.977 0.475 0.003 0.669 C8 C9 #18 C10 37 37 37 0 119.482 119.977 -0.495 0.004 0.669 C8 C9 #18 H9 37 37 5 0 121.233 120.571 0.662 0.005 0.563 C10 C9 #18 H9 37 37 5 0 119.282 120.571 -1.289 0.021 0.563 C5 C10 #19 C9 37 37 37 0 120.810 119.977 0.833 0.010 0.669 C5 C10 #19 H10 37 37 5 0 120.553 120.571 -0.018 0.000 0.563 C9 C10 #19 H10 37 37 5 0 118.636 120.571 -1.935 0.047 0.563 O11 C11 #20 N1 7 3 10 0 122.526 127.152 -4.626 0.439 0.907 O11 C11 #20 C12 7 3 37 1 119.257 119.968 -0.711 0.008 0.734 N1 C11 #20 C12 10 3 37 1 118.147 112.495 5.652 0.741 1.101 C11 C12 #21 C13 3 37 37 1 118.961 114.475 4.486 0.341 0.798 C11 C12 #21 C17 3 37 37 1 122.043 114.475 7.568 0.949 0.798 C13 C12 #21 C17 37 37 37 0 118.996 119.977 -0.981 0.014 0.669 O13 C13 #22 C12 6 37 37 0 123.606 116.495 7.111 1.020 0.968 O13 C13 #22 C14 6 37 37 0 116.376 116.495 -0.119 0.000 0.968 C12 C13 #22 C14 37 37 37 0 120.017 119.977 0.040 0.000 0.669 O14 C14 #23 C13 6 37 37 0 120.163 116.495 3.668 0.278 0.968 O14 C14 #23 C15 6 37 37 0 118.781 116.495 2.286 0.109 0.968 C13 C14 #23 C15 37 37 37 0 121.056 119.977 1.079 0.017 0.669 C14 C15 #24 C16 37 37 37 0 119.370 119.977 -0.607 0.005 0.669 C14 C15 #24 H15 37 37 5 0 119.955 120.571 -0.616 0.005 0.563 C16 C15 #24 H15 37 37 5 0 120.671 120.571 0.100 0.000 0.563 C15 C16 #25 C17 37 37 37 0 120.258 119.977 0.281 0.001 0.669 C15 C16 #25 H16 37 37 5 0 119.604 120.571 -0.967 0.012 0.563 C17 C16 #25 H16 37 37 5 0 120.137 120.571 -0.434 0.002 0.563 C12 C17 #26 C16 37 37 37 0 120.265 119.977 0.288 0.001 0.669 C12 C17 #26 H17 37 37 5 0 121.757 120.571 1.186 0.017 0.563 C16 C17 #26 H17 37 37 5 0 117.957 120.571 -2.614 0.086 0.563 TOTAL ANGLE STRAIN ENERGY = 13.6076 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O2 #2 C3 3 6 20 4 92.736 1.520 0.001 0.002 0.456 C3 O2 #2 C1 20 6 3 4 92.736 1.520 0.035 0.050 0.379 C13 O13 #4 H13 37 6 29 0 107.230 1.821 -0.001 -0.001 0.241 H13 O13 #4 C13 29 6 37 0 107.230 1.821 0.013 0.007 0.130 C14 O14 #5 H14 37 6 29 0 105.236 -0.173 -0.011 0.001 0.241 H14 O14 #5 C14 29 6 37 0 105.236 -0.173 0.006 0.000 0.130 C2 N1 #8 C11 20 10 3 0 120.622 -1.918 0.029 -0.043 0.300 C11 N1 #8 C2 3 10 20 0 120.622 -1.918 0.010 -0.014 0.300 C2 N1 #8 H1 20 10 28 0 119.378 -4.016 0.029 -0.089 0.300 H1 N1 #8 C2 28 10 20 0 119.378 -4.016 -0.002 0.002 0.100 C11 N1 #8 H1 3 10 28 0 119.961 -0.316 0.010 -0.001 0.137 H1 N1 #8 C11 28 10 3 0 119.961 -0.316 -0.002 0.000 0.066 O15 N2 #9 O16 32 45 32 0 124.479 -3.557 0.006 -0.017 0.300 O16 N2 #9 O15 32 45 32 0 124.479 -3.557 0.007 -0.018 0.300 O15 N2 #9 C8 32 45 37 0 117.815 -0.042 0.006 0.000 0.300 C8 N2 #9 O15 37 45 32 0 117.815 -0.042 0.037 -0.001 0.300 O16 N2 #9 C8 32 45 37 0 117.705 -0.152 0.007 -0.001 0.300 C8 N2 #9 O16 37 45 32 0 117.705 -0.152 0.037 -0.004 0.300 O1 C1 #10 O2 7 3 6 0 128.540 4.115 -0.013 -0.075 0.578 O2 C1 #10 O1 6 3 7 0 128.540 4.115 0.001 0.005 0.494 O1 C1 #10 C2 7 3 20 0 137.353 7.861 -0.013 -0.214 0.865 C2 C1 #10 O1 20 3 7 0 137.353 7.861 0.015 -0.055 -0.181 O2 C1 #10 C2 6 3 20 4 94.078 0.948 0.001 0.003 1.179 C2 C1 #10 O2 20 3 6 4 94.078 0.948 0.015 0.028 0.752 N1 C2 #11 C1 10 20 3 0 116.202 2.214 0.029 0.049 0.300 C1 C2 #11 N1 3 20 10 0 116.202 2.214 0.015 0.026 0.300 N1 C2 #11 C3 10 20 20 0 117.991 4.821 0.029 0.107 0.300 C3 C2 #11 N1 20 20 10 0 117.991 4.821 0.024 0.087 0.300 N1 C2 #11 H2 10 20 5 0 111.727 -0.283 0.029 -0.006 0.300 H2 C2 #11 N1 5 20 10 0 111.727 -0.283 0.004 0.000 0.100 C1 C2 #11 C3 3 20 20 4 82.706 -6.255 0.015 -0.147 0.607 C3 C2 #11 C1 20 20 3 4 82.706 -6.255 0.024 -0.164 0.437 C1 C2 #11 H2 3 20 5 0 111.178 -1.811 0.015 0.003 -0.049 H2 C2 #11 C1 5 20 3 0 111.178 -1.811 0.004 -0.003 0.171 C3 C2 #11 H2 20 20 5 0 114.079 0.139 0.024 0.001 0.079 H2 C2 #11 C3 5 20 20 0 114.079 0.139 0.004 0.000 0.101 O2 C3 #12 C2 6 20 20 4 89.612 -3.801 0.035 -0.272 0.823 C2 C3 #12 O2 20 20 6 4 89.612 -3.801 0.024 -0.090 0.396 O2 C3 #12 C4 6 20 1 0 108.555 -2.122 0.035 -0.055 0.300 C4 C3 #12 O2 1 20 6 0 108.555 -2.122 0.027 -0.043 0.300 O2 C3 #12 H3 6 20 5 0 108.962 -2.390 0.035 -0.065 0.312 H3 C3 #12 O2 5 20 6 0 108.962 -2.390 0.005 -0.002 0.051 C2 C3 #12 C4 20 20 1 0 123.094 9.781 0.024 0.002 0.004 C4 C3 #12 C2 1 20 20 0 123.094 9.781 0.027 0.117 0.179 C2 C3 #12 H3 20 20 5 0 112.028 -1.912 0.024 -0.009 0.079 H3 C3 #12 C2 5 20 20 0 112.028 -1.912 0.005 -0.002 0.101 C4 C3 #12 H3 1 20 5 0 111.634 -2.423 0.027 -0.047 0.290 H3 C3 #12 C4 5 20 1 0 111.634 -2.423 0.005 -0.003 0.098 C3 C4 #13 C5 20 1 37 0 112.738 5.310 0.027 0.107 0.300 C5 C4 #13 C3 37 1 20 0 112.738 5.310 0.025 0.100 0.300 C3 C4 #13 H41 20 1 5 0 109.822 -1.178 0.027 -0.026 0.327 H41 C4 #13 C3 5 1 20 0 109.822 -1.178 0.004 -0.001 0.069 C3 C4 #13 H42 20 1 5 0 109.655 -1.345 0.027 -0.030 0.327 H42 C4 #13 C3 5 1 20 0 109.655 -1.345 0.004 -0.001 0.069 C5 C4 #13 H41 37 1 5 0 108.117 -1.374 0.025 -0.025 0.287 H41 C4 #13 C5 5 1 37 0 108.117 -1.374 0.004 -0.001 0.074 C5 C4 #13 H42 37 1 5 0 109.912 0.421 0.025 0.008 0.287 H42 C4 #13 C5 5 1 37 0 109.912 0.421 0.004 0.000 0.074 H41 C4 #13 H42 5 1 5 0 106.389 -2.447 0.004 -0.003 0.115 H42 C4 #13 H41 5 1 5 0 106.389 -2.447 0.004 -0.003 0.115 C4 C5 #14 C6 1 37 37 0 121.394 0.975 0.025 0.030 0.485 C6 C5 #14 C4 37 37 1 0 121.394 0.975 0.029 0.022 0.311 C4 C5 #14 C10 1 37 37 0 119.659 -0.760 0.025 -0.023 0.485 C10 C5 #14 C4 37 37 1 0 119.659 -0.760 0.031 -0.019 0.311 C6 C5 #14 C10 37 37 37 0 118.914 -1.063 0.029 0.032 -0.411 C10 C5 #14 C6 37 37 37 0 118.914 -1.063 0.031 0.034 -0.411 C5 C6 #15 C7 37 37 37 0 120.668 0.691 0.029 -0.021 -0.411 C7 C6 #15 C5 37 37 37 0 120.668 0.691 0.024 -0.017 -0.411 C5 C6 #15 H6 37 37 5 0 120.844 0.273 0.029 0.005 0.250 H6 C6 #15 C5 5 37 37 0 120.844 0.273 0.004 0.001 0.279 C7 C6 #15 H6 37 37 5 0 118.488 -2.083 0.024 -0.031 0.250 H6 C6 #15 C7 5 37 37 0 118.488 -2.083 0.004 -0.006 0.279 C6 C7 #16 C8 37 37 37 0 119.630 -0.347 0.024 0.009 -0.411 C8 C7 #16 C6 37 37 37 0 119.630 -0.347 0.026 0.009 -0.411 C6 C7 #16 H7 37 37 5 0 119.119 -1.452 0.024 -0.022 0.250 H7 C7 #16 C6 5 37 37 0 119.119 -1.452 0.004 -0.004 0.279 C8 C7 #16 H7 37 37 5 0 121.250 0.679 0.026 0.011 0.250 H7 C7 #16 C8 5 37 37 0 121.250 0.679 0.004 0.002 0.279 N2 C8 #17 C7 45 37 37 0 119.755 7.418 0.037 0.206 0.300 C7 C8 #17 N2 37 37 45 0 119.755 7.418 0.026 0.143 0.300 N2 C8 #17 C9 45 37 37 0 119.793 7.456 0.037 0.207 0.300 C9 C8 #17 N2 37 37 45 0 119.793 7.456 0.025 0.140 0.300 C7 C8 #17 C9 37 37 37 0 120.452 0.475 0.026 -0.013 -0.411 C9 C8 #17 C7 37 37 37 0 120.452 0.475 0.025 -0.012 -0.411 C8 C9 #18 C10 37 37 37 0 119.482 -0.495 0.025 0.013 -0.411 C10 C9 #18 C8 37 37 37 0 119.482 -0.495 0.023 0.012 -0.411 C8 C9 #18 H9 37 37 5 0 121.233 0.662 0.025 0.010 0.250 H9 C9 #18 C8 5 37 37 0 121.233 0.662 0.004 0.002 0.279 C10 C9 #18 H9 37 37 5 0 119.282 -1.289 0.023 -0.019 0.250 H9 C9 #18 C10 5 37 37 0 119.282 -1.289 0.004 -0.004 0.279 C5 C10 #19 C9 37 37 37 0 120.810 0.833 0.031 -0.027 -0.411 C9 C10 #19 C5 37 37 37 0 120.810 0.833 0.023 -0.020 -0.411 C5 C10 #19 H10 37 37 5 0 120.553 -0.018 0.031 0.000 0.250 H10 C10 #19 C5 5 37 37 0 120.553 -0.018 0.005 0.000 0.279 C9 C10 #19 H10 37 37 5 0 118.636 -1.935 0.023 -0.028 0.250 H10 C10 #19 C9 5 37 37 0 118.636 -1.935 0.005 -0.006 0.279 O11 C11 #20 N1 7 3 10 0 122.526 -4.626 0.007 -0.067 0.771 N1 C11 #20 O11 10 3 7 0 122.526 -4.626 0.010 -0.040 0.353 O11 C11 #20 C12 7 3 37 2 119.257 -0.711 0.007 -0.009 0.707 C12 C11 #20 O11 37 3 7 2 119.257 -0.711 0.029 0.000 0.007 N1 C11 #20 C12 10 3 37 2 118.147 5.652 0.010 0.041 0.300 C12 C11 #20 N1 37 3 10 2 118.147 5.652 0.029 0.123 0.300 C11 C12 #21 C13 3 37 37 1 118.961 4.486 0.029 0.058 0.179 C13 C12 #21 C11 37 37 3 1 118.961 4.486 0.028 0.069 0.217 C11 C12 #21 C17 3 37 37 1 122.043 7.568 0.029 0.098 0.179 C17 C12 #21 C11 37 37 3 1 122.043 7.568 0.030 0.124 0.217 C13 C12 #21 C17 37 37 37 0 118.996 -0.981 0.028 0.029 -0.411 C17 C12 #21 C13 37 37 37 0 118.996 -0.981 0.030 0.030 -0.411 O13 C13 #22 C12 6 37 37 0 123.606 7.111 -0.001 -0.018 0.830 C12 C13 #22 O13 37 37 6 0 123.606 7.111 0.028 0.171 0.339 O13 C13 #22 C14 6 37 37 0 116.376 -0.119 -0.001 0.000 0.830 C14 C13 #22 O13 37 37 6 0 116.376 -0.119 0.019 -0.002 0.339 C12 C13 #22 C14 37 37 37 0 120.017 0.040 0.028 -0.001 -0.411 C14 C13 #22 C12 37 37 37 0 120.017 0.040 0.019 -0.001 -0.411 O14 C14 #23 C13 6 37 37 0 120.163 3.668 -0.011 -0.082 0.830 C13 C14 #23 O14 37 37 6 0 120.163 3.668 0.019 0.060 0.339 O14 C14 #23 C15 6 37 37 0 118.781 2.286 -0.011 -0.051 0.830 C15 C14 #23 O14 37 37 6 0 118.781 2.286 0.013 0.026 0.339 C13 C14 #23 C15 37 37 37 0 121.056 1.079 0.019 -0.021 -0.411 C15 C14 #23 C13 37 37 37 0 121.056 1.079 0.013 -0.015 -0.411 C14 C15 #24 C16 37 37 37 0 119.370 -0.607 0.013 0.008 -0.411 C16 C15 #24 C14 37 37 37 0 119.370 -0.607 0.020 0.013 -0.411 C14 C15 #24 H15 37 37 5 0 119.955 -0.616 0.013 -0.005 0.250 H15 C15 #24 C14 5 37 37 0 119.955 -0.616 0.003 -0.001 0.279 C16 C15 #24 H15 37 37 5 0 120.671 0.100 0.020 0.001 0.250 H15 C15 #24 C16 5 37 37 0 120.671 0.100 0.003 0.000 0.279 C15 C16 #25 C17 37 37 37 0 120.258 0.281 0.020 -0.006 -0.411 C17 C16 #25 C15 37 37 37 0 120.258 0.281 0.026 -0.008 -0.411 C15 C16 #25 H16 37 37 5 0 119.604 -0.967 0.020 -0.012 0.250 H16 C16 #25 C15 5 37 37 0 119.604 -0.967 0.004 -0.003 0.279 C17 C16 #25 H16 37 37 5 0 120.137 -0.434 0.026 -0.007 0.250 H16 C16 #25 C17 5 37 37 0 120.137 -0.434 0.004 -0.001 0.279 C12 C17 #26 C16 37 37 37 0 120.265 0.288 0.030 -0.009 -0.411 C16 C17 #26 C12 37 37 37 0 120.265 0.288 0.026 -0.008 -0.411 C12 C17 #26 H17 37 37 5 0 121.757 1.186 0.030 0.022 0.250 H17 C17 #26 C12 5 37 37 0 121.757 1.186 0.002 0.002 0.279 C16 C17 #26 H17 37 37 5 0 117.957 -2.614 0.026 -0.043 0.250 H17 C17 #26 C16 5 37 37 0 117.957 -2.614 0.002 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2499 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C11 H1 #38 20 10 3 28 1.981 -0.002 -0.020 C2 N1 H1 C11 #20 20 10 28 3 -1.956 -0.002 -0.020 C11 N1 H1 C2 #11 3 10 28 20 1.968 -0.002 -0.020 O15 N2 O16 C8 #17 32 45 32 37 -0.319 0.000 0.150 O15 N2 C8 O16 #7 32 45 37 32 0.297 0.000 0.150 O16 N2 C8 O15 #6 32 45 37 32 -0.297 0.000 0.150 O1 C1 O2 C2 #11 7 3 6 20 1.681 0.009 0.141 O1 C1 C2 O2 #2 7 3 20 6 -1.941 0.012 0.141 O2 C1 C2 O1 #1 6 3 20 7 1.318 0.005 0.141 C4 C5 C6 C10 #19 1 37 37 37 1.840 0.003 0.040 C4 C5 C10 C6 #15 1 37 37 37 -1.808 0.003 0.040 C6 C5 C10 C4 #13 37 37 37 1 1.795 0.003 0.040 C5 C6 C7 H6 #31 37 37 37 5 0.233 0.000 0.015 C5 C6 H6 C7 #16 37 37 5 37 -0.233 0.000 0.015 C7 C6 H6 C5 #14 37 37 5 37 0.228 0.000 0.015 C6 C7 C8 H7 #32 37 37 37 5 0.137 0.000 0.015 C6 C7 H7 C8 #17 37 37 5 37 -0.136 0.000 0.015 C8 C7 H7 C6 #15 37 37 5 37 0.139 0.000 0.015 N2 C8 C7 C9 #18 45 37 37 37 0.231 0.000 0.035 N2 C8 C9 C7 #16 45 37 37 37 -0.231 0.000 0.035 C7 C8 C9 N2 #9 37 37 37 45 0.232 0.000 0.035 C8 C9 C10 H9 #33 37 37 37 5 0.576 0.000 0.015 C8 C9 H9 C10 #19 37 37 5 37 -0.587 0.000 0.015 C10 C9 H9 C8 #17 37 37 5 37 0.575 0.000 0.015 C5 C10 C9 H10 #34 37 37 37 5 -0.295 0.000 0.015 C5 C10 H10 C9 #18 37 37 5 37 0.294 0.000 0.015 C9 C10 H10 C5 #14 37 37 5 37 -0.289 0.000 0.015 O11 C11 N1 C12 #21 7 3 10 37 -2.712 0.019 0.116 O11 C11 C12 N1 #8 7 3 37 10 2.621 0.017 0.116 N1 C11 C12 O11 #3 10 3 37 7 -2.593 0.017 0.116 C11 C12 C13 C17 #26 3 37 37 37 0.111 0.000 0.027 C11 C12 C17 C13 #22 3 37 37 37 -0.114 0.000 0.027 C13 C12 C17 C11 #20 37 37 37 3 0.111 0.000 0.027 O13 C13 C12 C14 #23 6 37 37 37 -0.391 0.000 0.048 O13 C13 C14 C12 #21 6 37 37 37 0.364 0.000 0.048 C12 C13 C14 O13 #4 37 37 37 6 -0.376 0.000 0.048 O14 C14 C13 C15 #24 6 37 37 37 0.096 0.000 0.048 O14 C14 C15 C13 #22 6 37 37 37 -0.095 0.000 0.048 C13 C14 C15 O14 #5 37 37 37 6 0.097 0.000 0.048 C14 C15 C16 H15 #35 37 37 37 5 0.612 0.000 0.015 C14 C15 H15 C16 #25 37 37 5 37 -0.616 0.000 0.015 C16 C15 H15 C14 #23 37 37 5 37 0.620 0.000 0.015 C15 C16 C17 H16 #36 37 37 37 5 0.356 0.000 0.015 C15 C16 H16 C17 #26 37 37 5 37 -0.354 0.000 0.015 C17 C16 H16 C15 #24 37 37 5 37 0.356 0.000 0.015 C12 C17 C16 H17 #37 37 37 37 5 -1.443 0.001 0.015 C12 C17 H17 C16 #25 37 37 5 37 1.466 0.001 0.015 C16 C17 H17 C12 #21 37 37 5 37 -1.411 0.001 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0872 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #10 O2 #2 C3 7 3 6 20 0 -170.940 0.143 0.700 6.500 -0.400 O1 C1 #10 C2 #11 N1 7 3 20 10 0 53.356 0.269 0.000 0.400 0.400 O1 C1 #10 C2 #11 C3 7 3 20 20 0 171.024 0.000 0.000 0.000 0.000 O1 C1 #10 C2 #11 H2 7 3 20 5 0 -75.925 -0.021 0.000 0.000 -0.131 O2 C1 #10 C2 #11 N1 6 3 20 10 0 -124.699 -0.295 0.000 0.000 -0.300 O2 C1 #10 C2 #11 C3 6 3 20 20 4 -7.030 -0.290 0.000 0.000 -0.300 O2 C1 #10 C2 #11 H2 6 3 20 5 0 106.020 -0.262 0.000 0.000 -0.300 O2 C3 #12 C2 #11 N1 6 20 20 10 0 122.331 0.199 0.000 0.000 0.200 O2 C3 #12 C2 #11 C1 6 20 20 3 4 6.477 0.000 0.000 0.000 0.000 O2 C3 #12 C2 #11 H2 6 20 20 5 0 -103.506 -0.066 0.000 0.000 -0.080 O2 C3 #12 C4 #13 C5 6 20 1 37 0 -173.278 0.011 0.000 0.000 0.350 O2 C3 #12 C4 #13 H41 6 20 1 5 0 66.094 0.009 0.000 0.000 0.350 O2 C3 #12 C4 #13 H42 6 20 1 5 0 -50.471 0.021 0.000 0.000 0.350 O11 C11 #20 N1 #8 C2 7 3 10 20 0 -1.857 0.006 0.000 6.000 0.000 O11 C11 #20 N1 #8 H1 7 3 10 28 0 175.856 0.023 1.435 4.975 -0.454 O11 C11 #20 C12 #21 C13 7 3 37 37 1 -20.993 0.290 0.000 2.256 0.000 O11 C11 #20 C12 #21 C17 7 3 37 37 1 159.137 0.286 0.000 2.256 0.000 O13 C13 #22 C12 #21 C11 6 37 37 3 0 2.060 0.009 0.000 7.000 0.000 O13 C13 #22 C12 #21 C17 6 37 37 37 0 -178.067 0.008 0.000 7.000 0.000 O13 C13 #22 C14 #23 O14 6 37 37 6 0 -0.852 0.002 0.000 7.000 0.000 O13 C13 #22 C14 #23 C15 6 37 37 37 0 179.036 0.002 0.000 7.000 0.000 O14 C14 #23 C13 #22 C12 6 37 37 37 0 178.728 0.003 0.000 7.000 0.000 O14 C14 #23 C15 #24 C16 6 37 37 37 0 179.635 0.000 0.000 7.000 0.000 O14 C14 #23 C15 #24 H15 6 37 37 5 0 0.342 0.000 0.000 7.000 0.000 O15 N2 #9 C8 #17 C7 32 45 37 37 0 -179.389 0.000 0.000 1.800 0.000 O15 N2 #9 C8 #17 C9 32 45 37 37 0 0.877 0.000 0.000 1.800 0.000 O16 N2 #9 C8 #17 C7 32 45 37 37 0 0.276 0.000 0.000 1.800 0.000 O16 N2 #9 C8 #17 C9 32 45 37 37 0 -179.458 0.000 0.000 1.800 0.000 N1 C2 #11 C3 #12 C4 10 20 20 1 0 10.280 0.186 0.000 0.000 0.200 N1 C2 #11 C3 #12 H3 10 20 20 5 0 -127.317 0.193 0.000 0.000 0.200 N1 C11 #20 C12 #21 C13 10 3 37 37 1 156.034 0.412 0.000 2.500 0.000 N1 C11 #20 C12 #21 C17 10 3 37 37 1 -23.835 0.408 0.000 2.500 0.000 N2 C8 #17 C7 #16 C6 45 37 37 37 0 -178.981 0.002 0.000 7.000 0.000 N2 C8 #17 C7 #16 H7 45 37 37 5 0 0.859 0.002 0.000 7.000 0.000 N2 C8 #17 C9 #18 C10 45 37 37 37 0 178.753 0.003 0.000 7.000 0.000 N2 C8 #17 C9 #18 H9 45 37 37 5 0 -0.573 0.001 0.000 7.000 0.000 C1 O2 #2 C3 #12 C2 3 6 20 20 4 -7.334 0.209 0.000 0.000 0.217 C1 O2 #2 C3 #12 C4 3 6 20 1 0 117.674 0.399 0.000 0.000 0.400 C1 O2 #2 C3 #12 H3 3 6 20 5 0 -120.554 0.400 0.000 0.000 0.400 C1 C2 #11 N1 #8 C11 3 20 10 3 0 -171.123 0.000 0.000 0.000 0.000 C1 C2 #11 N1 #8 H1 3 20 10 28 0 11.150 0.000 0.000 0.000 0.000 C1 C2 #11 C3 #12 C4 3 20 20 1 0 -105.575 0.173 0.000 0.000 0.200 C1 C2 #11 C3 #12 H3 3 20 20 5 0 116.829 0.082 0.000 0.000 0.083 C2 N1 #8 C11 #20 C12 20 10 3 37 2 -178.781 0.003 0.000 6.000 0.000 C2 C1 #10 O2 #2 C3 20 3 6 20 4 7.374 0.059 0.000 3.600 0.000 C2 C3 #12 C4 #13 C5 20 20 1 37 0 -71.141 0.029 0.000 0.000 0.350 C2 C3 #12 C4 #13 H41 20 20 1 5 0 168.231 0.033 0.000 0.000 0.361 C2 C3 #12 C4 #13 H42 20 20 1 5 0 51.665 0.017 0.000 0.000 0.361 C3 C2 #11 N1 #8 C11 20 20 10 3 0 93.062 0.000 0.000 0.000 0.000 C3 C2 #11 N1 #8 H1 20 20 10 28 0 -84.665 0.000 0.000 0.000 0.000 C3 C4 #13 C5 #14 C6 20 1 37 37 0 -54.795 0.004 0.000 0.000 0.200 C3 C4 #13 C5 #14 C10 20 1 37 37 0 127.323 0.193 0.000 0.000 0.200 C4 C3 #12 C2 #11 H2 1 20 20 5 0 144.443 0.257 0.067 0.081 0.347 C4 C5 #14 C6 #15 C7 1 37 37 37 0 179.771 0.000 0.000 7.000 0.000 C4 C5 #14 C6 #15 H6 1 37 37 5 0 0.043 0.000 0.000 7.000 0.000 C4 C5 #14 C10 #19 C9 1 37 37 37 0 -179.964 0.000 0.000 7.000 0.000 C4 C5 #14 C10 #19 H10 1 37 37 5 0 -0.307 0.000 0.000 7.000 0.000 C5 C4 #13 C3 #12 H3 37 1 20 5 0 66.599 0.010 0.000 0.000 0.350 C5 C6 #15 C7 #16 C8 37 37 37 37 0 0.928 0.002 0.000 7.000 0.000 C5 C6 #15 C7 #16 H7 37 37 37 5 0 -178.916 0.003 0.000 7.000 0.000 C5 C10 #19 C9 #18 C8 37 37 37 37 0 -0.465 0.000 0.000 7.000 0.000 C5 C10 #19 C9 #18 H9 37 37 37 5 0 178.874 0.003 0.000 7.000 0.000 C6 C5 #14 C4 #13 H41 37 37 1 5 0 66.804 -0.343 0.000 -0.420 0.391 C6 C5 #14 C4 #13 H42 37 37 1 5 0 -177.458 0.001 0.000 -0.420 0.391 C6 C5 #14 C10 #19 C9 37 37 37 37 0 2.101 0.009 0.000 7.000 0.000 C6 C5 #14 C10 #19 H10 37 37 37 5 0 -178.241 0.007 0.000 7.000 0.000 C6 C7 #16 C8 #17 C9 37 37 37 37 0 0.751 0.001 0.000 7.000 0.000 C7 C6 #15 C5 #14 C10 37 37 37 37 0 -2.331 0.012 0.000 7.000 0.000 C7 C8 #17 C9 #18 C10 37 37 37 37 0 -0.980 0.002 0.000 7.000 0.000 C7 C8 #17 C9 #18 H9 37 37 37 5 0 179.694 0.000 0.000 7.000 0.000 C8 C7 #16 C6 #15 H6 37 37 37 5 0 -179.338 0.001 0.000 7.000 0.000 C8 C9 #18 C10 #19 H10 37 37 37 5 0 179.871 0.000 0.000 7.000 0.000 C9 C8 #17 C7 #16 H7 37 37 37 5 0 -179.409 0.001 0.000 7.000 0.000 C10 C5 #14 C4 #13 H41 37 37 1 5 0 -111.078 0.004 0.000 -0.420 0.391 C10 C5 #14 C4 #13 H42 37 37 1 5 0 4.660 0.382 0.000 -0.420 0.391 C10 C5 #14 C6 #15 H6 37 37 37 5 0 177.940 0.009 0.000 7.000 0.000 C11 N1 #8 C2 #11 H2 3 10 20 5 0 -42.107 0.000 0.000 0.000 0.000 C11 C12 #21 C13 #22 C14 3 37 37 37 0 -177.488 0.013 0.000 7.000 0.000 C11 C12 #21 C17 #26 C16 3 37 37 37 0 178.077 0.008 0.000 7.000 0.000 C11 C12 #21 C17 #26 H17 3 37 37 5 0 -3.620 0.028 0.000 7.000 0.000 C12 C11 #20 N1 #8 H1 37 3 10 28 2 -1.068 0.002 0.000 6.000 0.000 C12 C13 #22 O13 #4 H13 37 37 6 29 0 11.283 0.107 0.000 2.801 0.000 C12 C13 #22 C14 #23 C15 37 37 37 37 0 -1.384 0.004 0.000 7.000 0.000 C12 C17 #26 C16 #25 C15 37 37 37 37 0 0.179 0.000 0.000 7.000 0.000 C12 C17 #26 C16 #25 H16 37 37 37 5 0 179.767 0.000 0.000 7.000 0.000 C13 C12 #21 C17 #26 C16 37 37 37 37 0 -1.792 0.007 0.000 7.000 0.000 C13 C12 #21 C17 #26 H17 37 37 37 5 0 176.511 0.026 0.000 7.000 0.000 C13 C14 #23 O14 #5 H14 37 37 6 29 0 -1.388 0.002 0.000 2.801 0.000 C13 C14 #23 C15 #24 C16 37 37 37 37 0 -0.254 0.000 0.000 7.000 0.000 C13 C14 #23 C15 #24 H15 37 37 37 5 0 -179.548 0.000 0.000 7.000 0.000 C14 C13 #22 O13 #4 H13 37 37 6 29 0 -169.154 0.099 0.000 2.801 0.000 C14 C13 #22 C12 #21 C17 37 37 37 37 0 2.385 0.012 0.000 7.000 0.000 C14 C15 #24 C16 #25 C17 37 37 37 37 0 0.855 0.002 0.000 7.000 0.000 C14 C15 #24 C16 #25 H16 37 37 37 5 0 -178.735 0.003 0.000 7.000 0.000 C15 C14 #23 O14 #5 H14 37 37 6 29 0 178.721 0.001 0.000 2.801 0.000 C15 C16 #25 C17 #26 H17 37 37 37 5 0 -178.188 0.007 0.000 7.000 0.000 C17 C16 #25 C15 #24 H15 37 37 37 5 0 -179.857 0.000 0.000 7.000 0.000 H2 C2 #11 N1 #8 H1 5 20 10 28 0 140.167 0.000 0.000 0.000 0.000 H2 C2 #11 C3 #12 H3 5 20 20 5 0 6.846 0.411 0.000 0.000 0.424 H3 C3 #12 C4 #13 H41 5 20 1 5 0 -54.029 0.008 0.000 0.000 0.344 H3 C3 #12 C4 #13 H42 5 20 1 5 0 -170.595 0.020 0.000 0.000 0.344 H6 C6 #15 C7 #16 H7 5 37 37 5 0 0.819 0.001 0.000 7.000 0.000 H9 C9 #18 C10 #19 H10 5 37 37 5 0 -0.790 0.001 0.000 7.000 0.000 H15 C15 #24 C16 #25 H16 5 37 37 5 0 0.553 0.001 0.000 7.000 0.000 H16 C16 #25 C17 #26 H17 5 37 37 5 0 1.400 0.004 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.2873 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 66.133 44.862 100.708 -55.846 19.230 2.041 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O13 #4 O11 #3 2.599 1.480 2.575 -1.096 38.045 3.526 0.076 O14 #5 O13 #4 2.690 1.066 1.998 -0.932 25.769 3.558 0.076 O15 #6 O13 #4 3.812 -0.068 0.035 -0.103 23.811 3.590 0.076 O15 #6 O14 #5 4.059 -0.053 0.015 -0.068 22.378 3.590 0.076 O16 #7 O13 #4 4.051 -0.053 0.016 -0.069 22.421 3.590 0.076 N1 #8 O1 #1 3.271 0.019 0.341 -0.322 28.001 3.717 0.070 N1 #8 O2 #2 3.307 0.011 0.329 -0.318 19.820 3.742 0.071 N1 #8 O13 #4 4.208 -0.050 0.015 -0.066 27.202 3.742 0.071 N2 #9 O13 #4 3.540 -0.045 0.183 -0.229 -44.678 3.827 0.069 C1 #10 O11 #3 4.332 -0.042 0.011 -0.053 -28.811 3.776 0.066 C2 #11 O11 #3 2.807 1.051 1.914 -0.863 -13.813 3.747 0.067 C3 #12 O1 #1 3.245 0.052 0.391 -0.339 -11.110 3.747 0.067 C3 #12 O11 #3 3.592 -0.062 0.114 -0.175 -13.405 3.747 0.067 C4 #13 O1 #1 4.208 -0.047 0.015 -0.062 -6.378 3.747 0.067 C4 #13 O11 #3 4.093 -0.053 0.021 -0.075 -6.556 3.747 0.067 C4 #13 N1 #8 3.092 0.513 1.159 -0.645 -7.451 3.914 0.070 C4 #13 C1 #10 3.137 0.476 1.091 -0.615 7.479 3.961 0.068 C5 #14 O2 #2 3.794 -0.059 0.100 -0.159 3.792 3.936 0.063 C5 #14 O11 #3 3.541 -0.021 0.214 -0.235 7.564 3.916 0.061 C5 #14 O13 #4 4.489 -0.042 0.011 -0.053 5.590 3.936 0.063 C5 #14 N1 #8 3.294 0.306 0.829 -0.523 9.333 4.055 0.068 C5 #14 N2 #9 4.273 -0.066 0.043 -0.108 -9.998 4.115 0.069 C5 #14 C1 #10 4.273 -0.063 0.039 -0.101 -7.353 4.095 0.067 C5 #14 C2 #11 3.351 0.236 0.711 -0.475 -2.922 4.075 0.067 C6 #15 O2 #2 4.480 -0.042 0.012 -0.053 4.485 3.936 0.063 C6 #15 O11 #3 3.523 -0.015 0.227 -0.242 7.946 3.916 0.061 C6 #15 O13 #4 4.372 -0.047 0.016 -0.063 5.998 3.936 0.063 C6 #15 O16 #7 4.138 -0.060 0.036 -0.096 6.185 3.955 0.064 C6 #15 N1 #8 4.061 -0.068 0.067 -0.134 7.936 4.055 0.068 C6 #15 N2 #9 3.761 -0.035 0.214 -0.249 -8.891 4.115 0.069 C6 #15 C2 #11 3.916 -0.062 0.110 -0.173 -3.492 4.075 0.067 C6 #15 C3 #12 3.083 0.921 1.731 -0.810 -3.075 4.075 0.067 C7 #16 O11 #3 3.816 -0.060 0.084 -0.144 7.344 3.916 0.061 C7 #16 O13 #4 3.823 -0.061 0.091 -0.152 6.849 3.936 0.063 C7 #16 O15 #6 3.585 -0.025 0.220 -0.244 5.344 3.955 0.064 C7 #16 O16 #7 2.741 2.530 3.901 -1.371 6.959 3.955 0.064 C7 #16 C3 #12 4.400 -0.056 0.025 -0.080 -2.887 4.075 0.067 C7 #16 C4 #13 3.826 -0.053 0.147 -0.201 -1.383 4.075 0.067 C8 #17 O11 #3 4.115 -0.056 0.032 -0.088 -6.044 3.916 0.061 C8 #17 O13 #4 3.342 0.100 0.464 -0.363 -6.933 3.936 0.063 C8 #17 C4 #13 4.316 -0.060 0.032 -0.091 1.451 4.075 0.067 C8 #17 C5 #14 2.805 3.815 5.623 -1.808 -1.665 4.193 0.068 C9 #18 O11 #3 4.162 -0.054 0.028 -0.082 6.741 3.916 0.061 C9 #18 O13 #4 3.516 -0.006 0.255 -0.261 7.438 3.936 0.063 C9 #18 O15 #6 2.744 2.507 3.870 -1.363 6.954 3.955 0.064 C9 #18 O16 #7 3.584 -0.024 0.220 -0.244 5.345 3.955 0.064 C9 #18 N1 #8 4.470 -0.052 0.019 -0.072 7.217 4.055 0.068 C9 #18 C4 #13 3.814 -0.052 0.153 -0.205 -1.387 4.075 0.067 C9 #18 C6 #15 2.800 3.893 5.724 -1.831 1.966 4.193 0.068 C10 #19 O11 #3 3.888 -0.061 0.067 -0.128 7.210 3.916 0.061 C10 #19 O13 #4 4.102 -0.059 0.037 -0.096 6.388 3.936 0.063 C10 #19 O15 #6 4.140 -0.060 0.036 -0.095 6.182 3.955 0.064 C10 #19 N1 #8 3.572 0.017 0.327 -0.310 9.008 4.055 0.068 C10 #19 N2 #9 3.759 -0.035 0.215 -0.250 -8.896 4.115 0.069 C10 #19 C2 #11 4.140 -0.066 0.054 -0.120 -3.305 4.075 0.067 C10 #19 C3 #12 3.661 -0.015 0.253 -0.267 -2.596 4.075 0.067 C10 #19 C7 #16 2.796 3.944 5.791 -1.847 1.969 4.193 0.068 C11 #20 O13 #4 2.887 0.876 1.671 -0.795 -24.554 3.799 0.067 C11 #20 C1 #10 3.850 -0.065 0.105 -0.170 23.166 3.984 0.068 C11 #20 C3 #12 3.457 0.035 0.364 -0.329 9.959 3.961 0.068 C11 #20 C4 #13 3.800 -0.063 0.115 -0.178 6.731 3.961 0.068 C11 #20 C5 #14 3.434 0.152 0.573 -0.421 -7.438 4.095 0.067 C11 #20 C6 #15 3.884 -0.059 0.130 -0.189 -6.885 4.095 0.067 C11 #20 C7 #16 4.319 -0.061 0.034 -0.094 -6.200 4.095 0.067 C11 #20 C8 #17 4.358 -0.059 0.030 -0.089 5.448 4.095 0.067 C11 #20 C9 #18 3.995 -0.066 0.092 -0.157 -6.696 4.095 0.067 C11 #20 C10 #19 3.517 0.074 0.435 -0.361 -7.594 4.095 0.067 C12 #21 O14 #5 3.670 -0.047 0.151 -0.198 -3.073 3.936 0.063 C12 #21 C2 #11 3.840 -0.055 0.141 -0.196 1.534 4.075 0.067 C12 #21 C5 #14 4.205 -0.068 0.065 -0.133 -0.965 4.193 0.068 C12 #21 C6 #15 4.762 -0.046 0.013 -0.059 -0.892 4.193 0.068 C12 #21 C8 #17 4.494 -0.058 0.028 -0.086 0.838 4.193 0.068 C12 #21 C9 #18 3.930 -0.054 0.153 -0.207 -1.079 4.193 0.068 C12 #21 C10 #19 3.770 -0.016 0.256 -0.271 -1.124 4.193 0.068 C13 #22 O11 #3 2.801 1.691 2.751 -1.061 -4.108 3.916 0.061 C13 #22 O15 #6 4.412 -0.047 0.015 -0.063 -3.192 3.955 0.064 C13 #22 N1 #8 3.692 -0.031 0.219 -0.250 -3.596 4.055 0.068 C13 #22 N2 #9 4.390 -0.061 0.030 -0.091 5.597 4.115 0.069 C13 #22 C5 #14 4.619 -0.053 0.019 -0.072 -0.842 4.193 0.068 C13 #22 C7 #16 4.625 -0.052 0.019 -0.071 -0.879 4.193 0.068 C13 #22 C8 #17 4.001 -0.061 0.123 -0.184 0.899 4.193 0.068 C13 #22 C9 #18 3.670 0.029 0.352 -0.323 -1.105 4.193 0.068 C13 #22 C10 #19 4.016 -0.063 0.117 -0.180 -1.011 4.193 0.068 C14 #23 O11 #3 4.188 -0.053 0.025 -0.078 -3.685 3.916 0.061 C14 #23 O15 #6 4.510 -0.043 0.012 -0.054 -3.124 3.955 0.064 C14 #23 C8 #17 4.756 -0.046 0.013 -0.059 0.758 4.193 0.068 C14 #23 C9 #18 4.301 -0.066 0.049 -0.115 -0.945 4.193 0.068 C14 #23 C10 #19 4.839 -0.042 0.010 -0.053 -0.841 4.193 0.068 C14 #23 C11 #20 3.771 -0.041 0.188 -0.229 2.924 4.095 0.067 C15 #24 O13 #4 3.640 -0.042 0.167 -0.209 5.390 3.936 0.063 C15 #24 C11 #20 4.296 -0.062 0.036 -0.098 -6.233 4.095 0.067 C15 #24 C12 #21 2.811 3.748 5.534 -1.787 -1.126 4.193 0.068 C16 #25 O13 #4 4.162 -0.056 0.030 -0.087 6.297 3.936 0.063 C16 #25 O14 #5 3.642 -0.042 0.166 -0.208 5.389 3.936 0.063 C16 #25 N1 #8 4.304 -0.060 0.031 -0.092 7.493 4.055 0.068 C16 #25 C11 #20 3.807 -0.048 0.167 -0.215 -5.267 4.095 0.067 C16 #25 C13 #22 2.790 4.027 5.900 -1.872 -1.085 4.193 0.068 C17 #26 O11 #3 3.601 -0.036 0.174 -0.210 5.832 3.916 0.061 C17 #26 O13 #4 3.704 -0.051 0.135 -0.186 5.300 3.936 0.063 C17 #26 O14 #5 4.146 -0.057 0.032 -0.089 6.322 3.936 0.063 C17 #26 N1 #8 2.924 1.722 2.847 -1.125 8.229 4.055 0.068 C17 #26 C2 #11 4.399 -0.056 0.025 -0.081 -3.113 4.075 0.067 C17 #26 C9 #18 4.778 -0.045 0.012 -0.058 1.548 4.193 0.068 C17 #26 C10 #19 4.476 -0.059 0.029 -0.088 1.651 4.193 0.068 C17 #26 C14 #23 2.780 4.162 6.076 -1.914 -1.089 4.193 0.068 H2 #27 O1 #1 3.054 -0.026 0.089 -0.115 0.000 3.280 0.036 H2 #27 O2 #2 2.791 0.077 0.298 -0.220 0.000 3.325 0.035 H2 #27 O11 #3 2.646 0.185 0.477 -0.292 0.000 3.280 0.036 H2 #27 C4 #13 3.573 -0.028 0.031 -0.059 0.000 3.599 0.028 H2 #27 C5 #14 4.033 -0.022 0.011 -0.033 0.000 3.793 0.025 H2 #27 C11 #20 2.717 0.445 0.806 -0.361 0.000 3.633 0.027 H3 #28 N1 #8 3.383 -0.026 0.057 -0.083 0.000 3.563 0.030 H3 #28 C1 #10 2.813 0.275 0.563 -0.288 0.000 3.633 0.027 H3 #28 C5 #14 2.864 0.350 0.653 -0.303 0.000 3.793 0.025 H3 #28 C6 #15 2.900 0.294 0.574 -0.280 0.000 3.793 0.025 H3 #28 H2 #27 2.412 0.097 0.264 -0.167 0.000 2.970 0.022 H41 #29 O2 #2 2.730 0.129 0.383 -0.254 0.000 3.325 0.035 H41 #29 C1 #10 3.769 -0.026 0.017 -0.043 0.000 3.633 0.027 H41 #29 C2 #11 3.596 -0.028 0.028 -0.056 0.000 3.599 0.028 H41 #29 C6 #15 2.865 0.348 0.650 -0.302 0.000 3.793 0.025 H41 #29 C10 #19 3.160 0.065 0.226 -0.161 0.000 3.793 0.025 H41 #29 H3 #28 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H42 #30 O2 #2 2.603 0.299 0.644 -0.345 0.000 3.325 0.035 H42 #30 N1 #8 3.011 0.055 0.233 -0.178 0.000 3.563 0.030 H42 #30 C1 #10 3.069 0.051 0.216 -0.164 0.000 3.633 0.027 H42 #30 C2 #11 2.938 0.115 0.325 -0.210 0.000 3.599 0.028 H42 #30 C6 #15 3.437 -0.009 0.084 -0.094 0.000 3.793 0.025 H42 #30 C9 #18 3.984 -0.023 0.013 -0.036 0.000 3.793 0.025 H42 #30 C10 #19 2.589 1.134 1.711 -0.578 0.000 3.793 0.025 H42 #30 C11 #20 3.906 -0.023 0.011 -0.034 0.000 3.633 0.027 H42 #30 H3 #28 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H6 #31 C3 #12 2.925 0.125 0.341 -0.216 4.318 3.599 0.028 H6 #31 C4 #13 2.771 0.305 0.610 -0.306 1.900 3.599 0.028 H6 #31 C8 #17 3.395 -0.004 0.098 -0.101 1.442 3.793 0.025 H6 #31 C9 #18 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H6 #31 C10 #19 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H6 #31 H3 #28 2.370 0.134 0.320 -0.186 0.000 2.970 0.022 H6 #31 H41 #29 2.880 -0.021 0.032 -0.053 0.000 2.970 0.022 H7 #32 O16 #7 2.456 0.762 1.293 -0.531 -10.334 3.368 0.034 H7 #32 N2 #9 2.715 0.511 0.899 -0.388 12.257 3.667 0.028 H7 #32 C5 #14 3.412 -0.006 0.092 -0.098 -1.549 3.793 0.025 H7 #32 C9 #18 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H7 #32 C10 #19 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H7 #32 H6 #31 2.447 0.074 0.226 -0.152 2.245 2.970 0.022 H9 #33 O15 #6 2.459 0.752 1.279 -0.527 -10.323 3.368 0.034 H9 #33 N2 #9 2.714 0.511 0.900 -0.388 12.257 3.667 0.028 H9 #33 C5 #14 3.416 -0.007 0.091 -0.097 -1.547 3.793 0.025 H9 #33 C6 #15 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H9 #33 C7 #16 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H9 #33 C13 #22 3.685 -0.024 0.035 -0.059 1.100 3.793 0.025 H9 #33 C14 #23 3.955 -0.023 0.014 -0.037 1.026 3.793 0.025 H10 #34 N1 #8 3.587 -0.030 0.027 -0.057 -8.972 3.563 0.030 H10 #34 C4 #13 2.732 0.371 0.706 -0.334 1.927 3.599 0.028 H10 #34 C6 #15 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H10 #34 C7 #16 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H10 #34 C8 #17 3.394 -0.003 0.098 -0.101 1.443 3.793 0.025 H10 #34 C11 #20 3.775 -0.026 0.017 -0.043 7.081 3.633 0.027 H10 #34 C12 #21 3.837 -0.024 0.021 -0.046 1.105 3.793 0.025 H10 #34 H42 #30 2.336 0.169 0.374 -0.205 0.000 2.970 0.022 H10 #34 H9 #33 2.451 0.070 0.221 -0.150 2.240 2.970 0.022 H15 #35 O14 #5 2.600 0.304 0.652 -0.348 -7.507 3.325 0.035 H15 #35 C12 #21 3.897 -0.024 0.017 -0.041 1.088 3.793 0.025 H15 #35 C13 #22 3.402 -0.005 0.095 -0.100 0.893 3.793 0.025 H15 #35 C17 #26 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H16 #36 C12 #21 3.418 -0.007 0.090 -0.097 0.929 3.793 0.025 H16 #36 C13 #22 3.878 -0.024 0.018 -0.043 1.046 3.793 0.025 H16 #36 C14 #23 3.386 -0.002 0.101 -0.103 0.897 3.793 0.025 H16 #36 H15 #35 2.486 0.051 0.188 -0.137 2.210 2.970 0.022 H17 #37 N1 #8 2.680 0.445 0.821 -0.376 -11.950 3.563 0.030 H17 #37 C11 #20 2.785 0.317 0.625 -0.307 7.166 3.633 0.027 H17 #37 C13 #22 3.416 -0.007 0.091 -0.097 0.889 3.793 0.025 H17 #37 C14 #23 3.865 -0.024 0.019 -0.043 1.050 3.793 0.025 H17 #37 C15 #24 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H17 #37 H16 #36 2.456 0.068 0.216 -0.148 2.236 2.970 0.022 H1 #38 C1 #10 2.721 0.109 0.338 -0.229 22.184 3.299 0.033 H1 #38 C3 #12 3.126 -0.030 0.060 -0.090 7.483 3.276 0.033 H1 #38 C4 #13 3.350 -0.032 0.025 -0.057 5.186 3.276 0.033 H1 #38 C5 #14 3.692 -0.026 0.011 -0.037 -4.712 3.403 0.031 H1 #38 C10 #19 3.709 -0.025 0.010 -0.036 -4.903 3.403 0.031 H1 #38 C12 #21 2.622 0.338 0.677 -0.340 2.973 3.403 0.031 H1 #38 C17 #26 2.593 0.394 0.758 -0.364 -6.972 3.403 0.031 H1 #38 H42 #30 2.920 -0.020 0.012 -0.031 0.000 2.792 0.021 H1 #38 H17 #37 2.096 0.324 0.594 -0.270 8.586 2.792 0.021 H14 #39 O13 #4 2.105 0.027 0.133 -0.107 -36.929 2.469 0.019 H14 #39 C13 #22 2.337 1.355 2.063 -0.707 3.873 3.403 0.031 H14 #39 C15 #24 3.148 -0.021 0.083 -0.104 -5.256 3.403 0.031 H13 #40 O11 #3 1.746 0.532 0.866 -0.333 -47.416 2.443 0.019 H13 #40 C7 #16 3.487 -0.030 0.023 -0.053 -6.338 3.403 0.031 H13 #40 C8 #17 3.377 -0.031 0.035 -0.066 5.800 3.403 0.031 H13 #40 C9 #18 3.665 -0.027 0.012 -0.039 -6.034 3.403 0.031 H13 #40 C11 #20 2.364 0.890 1.454 -0.564 33.656 3.299 0.033 H13 #40 C12 #21 2.462 0.764 1.271 -0.508 3.846 3.403 0.031 H13 #40 C14 #23 3.159 -0.022 0.080 -0.102 2.882 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,6-DIMETHYL-1H-INDAZOLE-4,7-DIONE 981051410 New Structure Name/Conformational Index: DIHTET RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O4 #1 O=CR O7 #2 O=CR N1 #3 NPYL N2 #4 N5A C3 #5 C5B C4 #6 C=OR C5 #7 C=C C6 #8 C=C C7 #9 C=OR C8 #10 C5A C9 #11 C5B C10 #12 CR C11 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O4 #1 7 O7 #2 7 N1 #3 39 N2 #4 65 C3 #5 64 C4 #6 3 C5 #7 2 C6 #8 2 C7 #9 3 C8 #10 63 C9 #11 64 C10 #12 1 C11 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O4 #1 0.000 O7 #2 0.000 N1 #3 0.000 N2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O4 #1 -0.570 O7 #2 -0.570 N1 #3 0.314 N2 #4 -0.707 C3 #5 0.139 C4 #6 0.642 C5 #7 -0.136 C6 #8 -0.124 C7 #9 0.641 C8 #10 -0.237 C9 #11 -0.086 C10 #12 0.256 C11 #13 0.138 H1 #14 0.150 H2 #15 0.150 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 9.87684 Bond Stretching 1.18314 Angle Bending 6.20748 Out-of-Plane Bending 0.00000 Stretch-Bend 0.24854 Bond Torsion Rotatable Bonds -1.46914 Ring Bonds -0.71900 Total Torsion -2.18814 Nonbonded vdW Repulsion 32.37164 vdW Attraction -18.31442 Net vdW 14.05722 Electrostatic -9.63141 RMS gradient = 2.39E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O4 #1 C4 #6 7 3 0 1.222 1.222 0.000 0.000 12.950 O7 #2 C7 #9 7 3 0 1.225 1.222 0.003 0.006 12.950 N1 #3 N2 #4 39 65 0 1.352 1.339 0.013 0.063 5.513 N1 #3 C8 #10 39 63 0 1.364 1.364 0.000 0.000 6.301 N1 #3 C10 #12 39 1 0 1.444 1.445 -0.001 0.000 6.114 N2 #4 C3 #5 65 64 0 1.338 1.335 0.003 0.006 8.258 C3 #5 C9 #11 64 64 0 1.403 1.418 -0.015 0.076 4.313 C3 #5 H1 #14 64 5 0 1.083 1.080 0.003 0.004 5.506 C4 #6 C5 #7 3 2 1 1.496 1.468 0.028 0.241 4.565 C4 #6 C9 #11 3 64 1 1.439 1.431 0.008 0.021 5.288 C5 #7 C6 #8 2 2 0 1.350 1.333 0.017 0.183 9.505 C5 #7 H2 #15 2 5 0 1.085 1.083 0.002 0.002 5.170 C6 #8 C7 #9 2 3 1 1.507 1.468 0.039 0.472 4.565 C6 #8 C11 #13 2 1 0 1.496 1.482 0.014 0.062 4.539 C7 #9 C8 #10 3 63 1 1.433 1.423 0.010 0.040 5.468 C8 #10 C9 #11 63 64 0 1.379 1.377 0.002 0.001 7.118 C10 #12 H6 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #12 H7 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #12 H8 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #13 H3 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #13 H4 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #13 H5 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.1831 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #3 C8 65 39 63 0 112.796 112.087 0.709 0.014 1.284 N2 N1 #3 C10 65 39 1 0 119.871 118.049 1.822 0.080 1.111 C8 N1 #3 C10 63 39 1 0 127.334 123.380 3.954 0.285 0.854 N1 N2 #4 C3 39 65 64 0 104.036 101.550 2.486 0.231 1.738 N2 C3 #5 C9 65 64 64 0 112.066 113.570 -1.504 0.046 0.916 N2 C3 #5 H1 65 64 5 0 119.310 118.412 0.898 0.012 0.664 C9 C3 #5 H1 64 64 5 0 128.623 127.405 1.218 0.018 0.546 O4 C4 #6 C5 7 3 2 1 121.779 122.623 -0.844 0.015 0.936 O4 C4 #6 C9 7 3 64 1 124.857 124.133 0.724 0.012 1.071 C5 C4 #6 C9 2 3 64 2 113.364 110.084 3.280 0.238 1.033 C4 C5 #7 C6 3 2 2 1 124.680 111.297 13.383 1.940 0.545 C4 C5 #7 H2 3 2 5 1 113.868 117.291 -3.423 0.128 0.487 C6 C5 #7 H2 2 2 5 0 121.453 121.004 0.449 0.002 0.535 C5 C6 #8 C7 2 2 3 1 120.461 111.297 9.164 0.939 0.545 C5 C6 #8 C11 2 2 1 0 123.314 122.141 1.173 0.020 0.672 C7 C6 #8 C11 3 2 1 1 116.225 116.104 0.121 0.000 0.698 O7 C7 #9 C6 7 3 2 1 121.191 122.623 -1.432 0.042 0.936 O7 C7 #9 C8 7 3 63 1 124.420 126.456 -2.036 0.095 1.036 C6 C7 #9 C8 2 3 63 2 114.389 116.947 -2.558 0.134 0.918 N1 C8 #10 C7 39 63 3 1 129.510 125.395 4.115 0.324 0.900 N1 C8 #10 C9 39 63 64 0 106.196 107.255 -1.059 0.020 0.813 C7 C8 #10 C9 3 63 64 1 124.294 130.065 -5.771 0.582 0.766 C3 C9 #11 C4 64 64 3 1 132.282 128.286 3.996 0.263 0.774 C3 C9 #11 C8 64 64 63 0 104.906 108.239 -3.333 0.216 0.866 C4 C9 #11 C8 3 64 63 1 122.813 124.890 -2.077 0.079 0.828 N1 C10 #12 H6 39 1 5 0 109.460 106.299 3.161 0.174 0.811 N1 C10 #12 H7 39 1 5 0 108.447 106.299 2.148 0.081 0.811 N1 C10 #12 H8 39 1 5 0 108.446 106.299 2.147 0.081 0.811 H6 C10 #12 H7 5 1 5 0 109.752 108.836 0.916 0.009 0.516 H6 C10 #12 H8 5 1 5 0 109.752 108.836 0.916 0.009 0.516 H7 C10 #12 H8 5 1 5 0 110.949 108.836 2.113 0.050 0.516 C6 C11 #13 H3 2 1 5 0 110.521 110.292 0.229 0.001 0.632 C6 C11 #13 H4 2 1 5 0 110.520 110.292 0.228 0.001 0.632 C6 C11 #13 H5 2 1 5 0 111.809 110.292 1.517 0.032 0.632 H3 C11 #13 H4 5 1 5 0 108.616 108.836 -0.220 0.001 0.516 H3 C11 #13 H5 5 1 5 0 107.625 108.836 -1.211 0.017 0.516 H4 C11 #13 H5 5 1 5 0 107.623 108.836 -1.213 0.017 0.516 TOTAL ANGLE STRAIN ENERGY = 6.2075 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #3 C8 65 39 63 0 112.796 0.709 0.013 0.012 0.506 C8 N1 #3 N2 63 39 65 0 112.796 0.709 0.000 0.000 0.741 N2 N1 #3 C10 65 39 1 0 119.871 1.822 0.013 0.018 0.300 C10 N1 #3 N2 1 39 65 0 119.871 1.822 -0.001 -0.001 0.300 C8 N1 #3 C10 63 39 1 0 127.334 3.954 0.000 -0.002 0.500 C10 N1 #3 C8 1 39 63 0 127.334 3.954 -0.001 -0.003 0.313 N1 N2 #4 C3 39 65 64 0 104.036 2.486 0.013 0.042 0.528 C3 N2 #4 N1 64 65 39 0 104.036 2.486 0.003 0.012 0.644 N2 C3 #5 C9 65 64 64 0 112.066 -1.504 0.003 -0.005 0.403 C9 C3 #5 N2 64 64 65 0 112.066 -1.504 -0.015 0.005 0.079 N2 C3 #5 H1 65 64 5 0 119.310 0.898 0.003 0.003 0.436 H1 C3 #5 N2 5 64 65 0 119.310 0.898 0.003 0.000 0.051 C9 C3 #5 H1 64 64 5 0 128.623 1.218 -0.015 -0.017 0.369 H1 C3 #5 C9 5 64 64 0 128.623 1.218 0.003 0.001 0.085 O4 C4 #6 C5 7 3 2 1 121.779 -0.844 0.000 -0.001 0.794 C5 C4 #6 O4 2 3 7 1 121.779 -0.844 0.028 -0.013 0.214 O4 C4 #6 C9 7 3 64 2 124.857 0.724 0.000 0.000 0.300 C9 C4 #6 O4 64 3 7 2 124.857 0.724 0.008 0.004 0.300 C5 C4 #6 C9 2 3 64 3 113.364 3.280 0.028 0.069 0.300 C9 C4 #6 C5 64 3 2 3 113.364 3.280 0.008 0.019 0.300 C4 C5 #7 C6 3 2 2 2 124.680 13.383 0.028 0.105 0.112 C6 C5 #7 C4 2 2 3 2 124.680 13.383 0.017 0.087 0.155 C4 C5 #7 H2 3 2 5 1 113.868 -3.423 0.028 -0.063 0.264 H2 C5 #7 C4 5 2 3 1 113.868 -3.423 0.002 -0.003 0.156 C6 C5 #7 H2 2 2 5 0 121.453 0.449 0.017 0.004 0.207 H2 C5 #7 C6 5 2 2 0 121.453 0.449 0.002 0.000 0.157 C5 C6 #8 C7 2 2 3 2 120.461 9.164 0.017 0.059 0.155 C7 C6 #8 C5 3 2 2 2 120.461 9.164 0.039 0.102 0.112 C5 C6 #8 C11 2 2 1 0 123.314 1.173 0.017 0.010 0.207 C11 C6 #8 C5 1 2 2 0 123.314 1.173 0.014 0.008 0.203 C7 C6 #8 C11 3 2 1 2 116.225 0.121 0.039 0.004 0.292 C11 C6 #8 C7 1 2 3 2 116.225 0.121 0.014 0.001 0.244 O7 C7 #9 C6 7 3 2 1 121.191 -1.432 0.003 -0.007 0.794 C6 C7 #9 O7 2 3 7 1 121.191 -1.432 0.039 -0.030 0.214 O7 C7 #9 C8 7 3 63 2 124.420 -2.036 0.003 -0.004 0.300 C8 C7 #9 O7 63 3 7 2 124.420 -2.036 0.010 -0.016 0.300 C6 C7 #9 C8 2 3 63 3 114.389 -2.558 0.039 -0.076 0.300 C8 C7 #9 C6 63 3 2 3 114.389 -2.558 0.010 -0.020 0.300 N1 C8 #10 C7 39 63 3 1 129.510 4.115 0.000 -0.001 0.300 C7 C8 #10 N1 3 63 39 1 129.510 4.115 0.010 0.032 0.300 N1 C8 #10 C9 39 63 64 0 106.196 -1.059 0.000 0.000 0.422 C9 C8 #10 N1 64 63 39 0 106.196 -1.059 0.002 -0.002 0.409 C7 C8 #10 C9 3 63 64 1 124.294 -5.771 0.010 -0.044 0.300 C9 C8 #10 C7 64 63 3 1 124.294 -5.771 0.002 -0.007 0.300 C3 C9 #11 C4 64 64 3 1 132.282 3.996 -0.015 -0.047 0.300 C4 C9 #11 C3 3 64 64 1 132.282 3.996 0.008 0.023 0.300 C3 C9 #11 C8 64 64 63 0 104.906 -3.333 -0.015 0.004 0.030 C8 C9 #11 C3 63 64 64 0 104.906 -3.333 0.002 -0.003 0.206 C4 C9 #11 C8 3 64 63 1 122.813 -2.077 0.008 -0.012 0.300 C8 C9 #11 C4 63 64 3 1 122.813 -2.077 0.002 -0.002 0.300 N1 C10 #12 H6 39 1 5 0 109.460 3.161 -0.001 -0.004 0.607 H6 C10 #12 N1 5 1 39 0 109.460 3.161 0.000 0.000 0.092 N1 C10 #12 H7 39 1 5 0 108.447 2.148 -0.001 -0.003 0.607 H7 C10 #12 N1 5 1 39 0 108.447 2.148 0.000 0.000 0.092 N1 C10 #12 H8 39 1 5 0 108.446 2.147 -0.001 -0.003 0.607 H8 C10 #12 N1 5 1 39 0 108.446 2.147 0.000 0.000 0.092 H6 C10 #12 H7 5 1 5 0 109.752 0.916 0.000 0.000 0.115 H7 C10 #12 H6 5 1 5 0 109.752 0.916 0.000 0.000 0.115 H6 C10 #12 H8 5 1 5 0 109.752 0.916 0.000 0.000 0.115 H8 C10 #12 H6 5 1 5 0 109.752 0.916 0.000 0.000 0.115 H7 C10 #12 H8 5 1 5 0 110.949 2.113 0.000 0.000 0.115 H8 C10 #12 H7 5 1 5 0 110.949 2.113 0.000 0.000 0.115 C6 C11 #13 H3 2 1 5 0 110.521 0.229 0.014 0.002 0.234 H3 C11 #13 C6 5 1 2 0 110.521 0.229 0.002 0.000 0.088 C6 C11 #13 H4 2 1 5 0 110.520 0.228 0.014 0.002 0.234 H4 C11 #13 C6 5 1 2 0 110.520 0.228 0.002 0.000 0.088 C6 C11 #13 H5 2 1 5 0 111.809 1.517 0.014 0.012 0.234 H5 C11 #13 C6 5 1 2 0 111.809 1.517 0.002 0.001 0.088 H3 C11 #13 H4 5 1 5 0 108.616 -0.220 0.002 0.000 0.115 H4 C11 #13 H3 5 1 5 0 108.616 -0.220 0.002 0.000 0.115 H3 C11 #13 H5 5 1 5 0 107.625 -1.211 0.002 -0.001 0.115 H5 C11 #13 H3 5 1 5 0 107.625 -1.211 0.002 -0.001 0.115 H4 C11 #13 H5 5 1 5 0 107.623 -1.213 0.002 -0.001 0.115 H5 C11 #13 H4 5 1 5 0 107.623 -1.213 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2485 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C8 C10 #12 65 39 63 1 0.000 0.000 0.020 N2 N1 C10 C8 #10 65 39 1 63 0.000 0.000 0.020 C8 N1 C10 N2 #4 63 39 1 65 0.000 0.000 0.020 N2 C3 C9 H1 #14 65 64 64 5 0.000 0.000 0.052 N2 C3 H1 C9 #11 65 64 5 64 0.000 0.000 0.052 C9 C3 H1 N2 #4 64 64 5 65 0.000 0.000 0.052 O4 C4 C5 C9 #11 7 3 2 64 0.000 0.000 0.130 O4 C4 C9 C5 #7 7 3 64 2 0.000 0.000 0.130 C5 C4 C9 O4 #1 2 3 64 7 0.000 0.000 0.130 C4 C5 C6 H2 #15 3 2 2 5 0.000 0.000 0.012 C4 C5 H2 C6 #8 3 2 5 2 0.000 0.000 0.012 C6 C5 H2 C4 #6 2 2 5 3 0.000 0.000 0.012 C5 C6 C7 C11 #13 2 2 3 1 0.000 0.000 0.026 C5 C6 C11 C7 #9 2 2 1 3 0.000 0.000 0.026 C7 C6 C11 C5 #7 3 2 1 2 0.000 0.000 0.026 O7 C7 C6 C8 #10 7 3 2 63 0.000 0.000 0.130 O7 C7 C8 C6 #8 7 3 63 2 0.000 0.000 0.130 C6 C7 C8 O7 #2 2 3 63 7 0.000 0.000 0.130 N1 C8 C7 C9 #11 39 63 3 64 0.000 0.000 0.050 N1 C8 C9 C7 #9 39 63 64 3 0.000 0.000 0.050 C7 C8 C9 N1 #3 3 63 64 39 0.000 0.000 0.050 C3 C9 C4 C8 #10 64 64 3 63 0.000 0.000 0.040 C3 C9 C8 C4 #6 64 64 63 3 0.000 0.000 0.040 C4 C9 C8 C3 #5 3 64 63 64 0.000 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O4 C4 #6 C5 #7 C6 7 3 2 2 1 -180.000 0.000 0.362 1.978 0.000 O4 C4 #6 C5 #7 H2 7 3 2 5 1 -0.003 0.000 0.000 2.046 0.000 O4 C4 #6 C9 #11 C3 7 3 64 64 1 0.006 0.000 0.000 2.500 0.000 O4 C4 #6 C9 #11 C8 7 3 64 63 1 179.998 0.000 0.000 2.500 0.000 O7 C7 #9 C6 #8 C5 7 3 2 2 1 -179.999 0.000 0.362 1.978 0.000 O7 C7 #9 C6 #8 C11 7 3 2 1 1 0.001 -0.719 -0.401 2.028 -0.318 O7 C7 #9 C8 #10 N1 7 3 63 39 1 0.003 0.000 0.000 2.500 0.000 O7 C7 #9 C8 #10 C9 7 3 63 64 1 179.997 0.000 0.000 2.500 0.000 N1 N2 #4 C3 #5 C9 39 65 64 64 0 -0.003 0.000 0.000 7.000 0.000 N1 N2 #4 C3 #5 H1 39 65 64 5 0 180.000 0.000 0.000 7.000 0.000 N1 C8 #10 C7 #9 C6 39 63 3 2 1 -179.998 0.000 0.000 2.500 0.000 N1 C8 #10 C9 #11 C3 39 63 64 64 0 -0.004 0.000 0.000 7.000 0.000 N1 C8 #10 C9 #11 C4 39 63 64 3 0 -179.998 0.000 0.000 7.000 0.000 N2 N1 #3 C8 #10 C7 65 39 63 3 0 179.998 0.000 0.000 4.000 0.000 N2 N1 #3 C8 #10 C9 65 39 63 64 0 0.003 0.000 0.000 4.000 0.000 N2 N1 #3 C10 #12 H6 65 39 1 5 0 0.000 0.000 0.000 0.000 0.000 N2 N1 #3 C10 #12 H7 65 39 1 5 0 -119.715 0.000 0.000 0.000 0.000 N2 N1 #3 C10 #12 H8 65 39 1 5 0 119.716 0.000 0.000 0.000 0.000 N2 C3 #5 C9 #11 C4 65 64 64 3 0 179.998 0.000 0.000 7.000 0.000 N2 C3 #5 C9 #11 C8 65 64 64 63 0 0.005 0.000 0.000 7.000 0.000 C3 N2 #4 N1 #3 C8 64 65 39 63 0 0.000 0.000 0.000 4.000 0.000 C3 N2 #4 N1 #3 C10 64 65 39 1 0 -179.999 0.000 0.000 4.000 0.000 C3 C9 #11 C4 #6 C5 64 64 3 2 1 -179.998 0.000 0.000 2.500 0.000 C3 C9 #11 C8 #10 C7 64 64 63 3 0 -179.999 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 C7 3 2 2 3 0 -0.003 0.000 0.000 12.000 0.000 C4 C5 #7 C6 #8 C11 3 2 2 1 0 179.998 0.000 0.000 12.000 0.000 C4 C9 #11 C3 #5 H1 3 64 64 5 0 -0.005 0.000 0.000 7.000 0.000 C4 C9 #11 C8 #10 C7 3 64 63 3 0 0.007 0.000 0.000 7.000 0.000 C5 C4 #6 C9 #11 C8 2 3 64 63 1 -0.006 0.000 0.000 2.500 0.000 C5 C6 #8 C7 #9 C8 2 2 3 63 1 0.002 0.000 0.000 2.500 0.000 C5 C6 #8 C11 #13 H3 2 2 1 5 0 -119.868 -0.718 0.501 -0.410 -0.535 C5 C6 #8 C11 #13 H4 2 2 1 5 0 119.864 -0.718 0.501 -0.410 -0.535 C5 C6 #8 C11 #13 H5 2 2 1 5 0 0.000 -0.034 0.501 -0.410 -0.535 C6 C5 #7 C4 #6 C9 2 2 3 64 1 0.005 0.000 0.000 2.500 0.000 C6 C7 #9 C8 #10 C9 2 3 63 64 1 -0.004 0.000 0.000 2.500 0.000 C7 C6 #8 C5 #7 H2 3 2 2 5 0 -179.999 0.000 0.000 12.000 0.000 C7 C6 #8 C11 #13 H3 3 2 1 5 2 60.132 0.000 0.000 0.000 -0.108 C7 C6 #8 C11 #13 H4 3 2 1 5 2 -60.135 0.000 0.000 0.000 -0.108 C7 C6 #8 C11 #13 H5 3 2 1 5 2 -179.999 0.000 0.000 0.000 -0.108 C7 C8 #10 N1 #3 C10 3 63 39 1 0 -0.004 0.000 0.000 4.000 0.000 C8 N1 #3 C10 #12 H6 63 39 1 5 0 -179.998 0.000 0.000 0.000 -0.113 C8 N1 #3 C10 #12 H7 63 39 1 5 0 60.287 0.000 0.000 0.000 -0.113 C8 N1 #3 C10 #12 H8 63 39 1 5 0 -60.282 0.000 0.000 0.000 -0.113 C8 C7 #9 C6 #8 C11 63 3 2 1 1 -179.998 0.000 0.000 2.500 0.000 C8 C9 #11 C3 #5 H1 63 64 64 5 0 -179.998 0.000 0.000 7.000 0.000 C9 C4 #6 C5 #7 H2 64 3 2 5 1 -179.999 0.000 0.000 2.500 0.000 C9 C8 #10 N1 #3 C10 64 63 39 1 0 -179.999 0.000 0.000 4.000 0.000 C11 C6 #8 C5 #7 H2 1 2 2 5 0 0.001 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -2.1881 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 2.957 14.057 32.372 -18.314 -9.631 -1.469 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O7 #2 2.993 0.472 1.087 -0.615 -14.647 3.776 0.068 N2 #4 O7 #2 4.302 -0.043 0.010 -0.054 30.743 3.717 0.070 C3 #5 O4 #1 3.081 0.476 1.053 -0.577 -6.293 3.916 0.061 C4 #6 O7 #2 4.190 -0.049 0.017 -0.066 -28.640 3.776 0.066 C4 #6 N1 #3 3.576 -0.014 0.269 -0.283 13.838 3.984 0.070 C4 #6 N2 #4 3.683 -0.054 0.162 -0.216 -30.255 3.938 0.070 C5 #7 O7 #2 3.588 -0.033 0.182 -0.215 5.291 3.916 0.061 C5 #7 N1 #3 4.130 -0.069 0.062 -0.130 -3.383 4.095 0.069 C5 #7 N2 #4 4.658 -0.044 0.011 -0.055 6.760 4.055 0.068 C5 #7 C3 #5 3.829 -0.034 0.211 -0.245 -1.208 4.193 0.068 C6 #8 O4 #1 3.616 -0.039 0.166 -0.205 4.795 3.916 0.061 C6 #8 N1 #3 3.798 -0.048 0.177 -0.225 -2.516 4.095 0.069 C6 #8 N2 #4 4.684 -0.042 0.010 -0.053 6.138 4.055 0.068 C6 #8 C3 #5 4.214 -0.068 0.064 -0.131 -1.338 4.193 0.068 C7 #9 O4 #1 4.188 -0.049 0.017 -0.067 -28.612 3.776 0.066 C7 #9 N2 #4 3.656 -0.049 0.177 -0.226 -30.427 3.938 0.070 C7 #9 C3 #5 3.597 0.022 0.334 -0.312 6.073 4.095 0.067 C7 #9 C4 #6 2.966 1.163 2.079 -0.916 33.943 3.984 0.068 C8 #10 O4 #1 3.604 -0.037 0.172 -0.209 9.191 3.916 0.061 C8 #10 C5 #7 2.787 4.068 5.952 -1.885 2.816 4.193 0.068 C9 #11 O7 #2 3.611 -0.038 0.168 -0.206 3.335 3.916 0.061 C9 #11 C6 #8 2.842 3.356 5.021 -1.665 0.917 4.193 0.068 C10 #12 O7 #2 3.032 0.321 0.847 -0.526 -15.696 3.747 0.067 C10 #12 C3 #5 3.499 0.074 0.433 -0.359 2.490 4.075 0.067 C10 #12 C6 #8 4.627 -0.045 0.013 -0.058 -2.247 4.075 0.067 C10 #12 C7 #9 3.152 0.442 1.040 -0.597 12.737 3.961 0.068 C10 #12 C9 #11 3.605 0.009 0.304 -0.296 -1.498 4.075 0.067 C11 #13 O7 #2 2.818 0.998 1.840 -0.842 -6.840 3.747 0.067 C11 #13 C4 #6 3.910 -0.068 0.080 -0.148 5.577 3.961 0.068 C11 #13 C8 #10 3.825 -0.053 0.148 -0.201 -2.102 4.075 0.067 C11 #13 C9 #11 4.337 -0.059 0.030 -0.088 -0.900 4.075 0.067 H1 #14 O4 #1 3.112 -0.032 0.070 -0.102 -8.979 3.280 0.036 H1 #14 N1 #3 3.149 0.022 0.166 -0.144 3.667 3.633 0.028 H1 #14 C4 #6 3.054 0.058 0.228 -0.170 7.721 3.633 0.027 H1 #14 C8 #10 3.266 0.025 0.155 -0.130 -2.665 3.793 0.025 H2 #15 O4 #1 2.579 0.286 0.630 -0.344 -8.099 3.280 0.036 H2 #15 C7 #9 3.483 -0.025 0.047 -0.072 6.773 3.633 0.027 H2 #15 C8 #10 3.871 -0.024 0.019 -0.043 -3.006 3.793 0.025 H2 #15 C9 #11 3.410 -0.006 0.093 -0.098 -0.929 3.793 0.025 H2 #15 C11 #13 2.757 0.328 0.644 -0.316 1.839 3.599 0.028 H3 #16 O7 #2 2.803 0.047 0.248 -0.201 0.000 3.280 0.036 H3 #16 C5 #7 3.216 0.041 0.185 -0.144 0.000 3.793 0.025 H3 #16 C7 #9 2.825 0.258 0.538 -0.280 0.000 3.633 0.027 H4 #17 O7 #2 2.803 0.047 0.248 -0.201 0.000 3.280 0.036 H4 #17 C5 #7 3.216 0.041 0.185 -0.144 0.000 3.793 0.025 H4 #17 C7 #9 2.825 0.258 0.538 -0.280 0.000 3.633 0.027 H5 #18 C5 #7 2.646 0.900 1.402 -0.502 0.000 3.793 0.025 H5 #18 C7 #9 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027 H5 #18 H2 #15 2.440 0.078 0.233 -0.155 0.000 2.970 0.022 H6 #19 N2 #4 2.486 1.091 1.698 -0.608 0.000 3.563 0.030 H6 #19 C3 #5 3.776 -0.025 0.026 -0.051 0.000 3.793 0.025 H6 #19 C8 #10 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025 H7 #20 O7 #2 2.818 0.040 0.234 -0.194 0.000 3.280 0.036 H7 #20 N2 #4 3.118 0.013 0.155 -0.142 0.000 3.563 0.030 H7 #20 C7 #9 3.150 0.020 0.159 -0.139 0.000 3.633 0.027 H7 #20 C8 #10 2.826 0.418 0.748 -0.331 0.000 3.793 0.025 H7 #20 C9 #11 4.006 -0.022 0.012 -0.034 0.000 3.793 0.025 H8 #21 O7 #2 2.818 0.040 0.234 -0.194 0.000 3.280 0.036 H8 #21 N2 #4 3.118 0.013 0.155 -0.142 0.000 3.563 0.030 H8 #21 C7 #9 3.150 0.020 0.159 -0.139 0.000 3.633 0.027 H8 #21 C8 #10 2.826 0.418 0.748 -0.331 0.000 3.793 0.025 H8 #21 C9 #11 4.006 -0.022 0.012 -0.034 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,3,4-TRIMETHYL-2-TRICHLOROACETOXY-1,2-THIAZETIDINE-1,1-DIO 981051410 New Structure Name/Conformational Index: DIKGAF RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL S1 #4 SO2N O1 #5 O=CN O2 #6 O2S O3 #7 O2S N1 #8 NSO2 C1 #9 CR4R C2 #10 CR4R C3 #11 CR C4 #12 CR C5 #13 CR C6 #14 C=ON C7 #15 CR H1 #16 HC H2 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H3 #24 HC H10 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 S1 #4 18 O1 #5 7 O2 #6 32 O3 #7 32 N1 #8 43 C1 #9 20 C2 #10 20 C3 #11 1 C4 #12 1 C5 #13 1 C6 #14 3 C7 #15 1 H1 #16 5 H2 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H3 #24 5 H10 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 S1 #4 0.000 O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 N1 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H1 #16 0.000 H2 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H3 #24 0.000 H10 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 S1 #4 1.339 O1 #5 -0.570 O2 #6 -0.650 O3 #7 -0.650 N1 #8 -0.681 C1 #9 0.099 C2 #10 0.307 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.745 C7 #15 0.931 H1 #16 0.000 H2 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H3 #24 0.000 H10 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -14.94345 Bond Stretching 3.23129 Angle Bending 9.60112 Out-of-Plane Bending 0.15893 Stretch-Bend 0.14665 Bond Torsion Rotatable Bonds 8.56383 Ring Bonds 4.74216 Total Torsion 13.30599 Nonbonded vdW Repulsion 43.94141 vdW Attraction -32.42005 Net vdW 11.52135 Electrostatic -52.90878 RMS gradient = 2.43E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C7 #15 12 1 0 1.774 1.773 0.001 0.000 2.974 CL2 #2 C7 #15 12 1 0 1.785 1.773 0.012 0.028 2.974 CL3 #3 C7 #15 12 1 0 1.803 1.773 0.030 0.177 2.974 S1 #4 O2 #6 18 32 0 1.440 1.450 -0.010 0.074 10.748 S1 #4 O3 #7 18 32 0 1.441 1.450 -0.009 0.058 10.748 S1 #4 N1 #8 18 43 0 1.663 1.710 -0.047 0.576 3.301 S1 #4 C1 #9 18 20 0 1.782 1.780 0.002 0.001 3.172 O1 #5 C6 #14 7 3 0 1.231 1.222 0.009 0.072 12.950 N1 #8 C2 #10 43 20 0 1.504 1.487 0.017 0.072 3.737 N1 #8 C6 #14 43 3 0 1.424 1.420 0.004 0.006 4.928 C1 #9 C2 #10 20 20 0 1.576 1.526 0.050 0.605 3.663 C1 #9 C3 #11 20 1 0 1.517 1.504 0.013 0.053 4.650 C1 #9 H1 #16 20 5 0 1.100 1.093 0.007 0.015 4.852 C2 #10 C4 #12 20 1 0 1.528 1.504 0.024 0.184 4.650 C2 #10 C5 #13 20 1 0 1.530 1.504 0.026 0.223 4.650 C3 #11 H2 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #11 H3 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #11 H10 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #12 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #12 H6 #20 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #12 H7 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #13 H5 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #13 H8 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #13 H9 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #14 C7 #15 3 1 0 1.556 1.492 0.064 1.074 4.190 TOTAL BOND STRAIN ENERGY = 3.2313 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O2 S1 #4 O3 32 18 32 0 124.294 120.924 3.370 0.382 1.569 O2 S1 #4 N1 32 18 43 0 109.399 108.548 0.851 0.025 1.569 O2 S1 #4 C1 32 18 20 0 112.482 109.292 3.190 0.302 1.383 O3 S1 #4 N1 32 18 43 0 109.493 108.548 0.945 0.031 1.569 O3 S1 #4 C1 32 18 20 0 112.819 109.292 3.527 0.368 1.383 N1 S1 #4 C1 43 18 20 4 79.038 80.297 -1.259 0.064 1.831 S1 N1 #8 C2 18 43 20 4 94.635 92.867 1.768 0.098 1.451 S1 N1 #8 C6 18 43 3 0 127.381 121.488 5.893 0.738 1.011 C2 N1 #8 C6 20 43 3 0 124.002 113.913 10.089 2.184 1.053 S1 C1 #9 C2 18 20 20 4 87.668 90.185 -2.517 0.191 1.355 S1 C1 #9 C3 18 20 1 0 116.949 115.383 1.566 0.052 0.978 S1 C1 #9 H1 18 20 5 0 109.074 111.570 -2.496 0.084 0.605 C2 C1 #9 C3 20 20 1 0 120.289 113.313 6.976 0.509 0.502 C2 C1 #9 H1 20 20 5 0 112.579 113.940 -1.361 0.023 0.564 C3 C1 #9 H1 1 20 5 0 108.716 114.057 -5.341 0.271 0.417 N1 C2 #10 C1 43 20 20 4 90.816 92.879 -2.063 0.122 1.290 N1 C2 #10 C4 43 20 1 0 110.289 110.187 0.102 0.000 1.087 N1 C2 #10 C5 43 20 1 0 114.611 110.187 4.424 0.452 1.087 C1 C2 #10 C4 20 20 1 0 112.202 113.313 -1.111 0.014 0.502 C1 C2 #10 C5 20 20 1 0 115.814 113.313 2.501 0.068 0.502 C4 C2 #10 C5 1 20 1 0 111.540 113.131 -1.591 0.053 0.943 C1 C3 #11 H2 20 1 5 0 112.281 111.000 1.281 0.025 0.706 C1 C3 #11 H3 20 1 5 0 110.452 111.000 -0.548 0.005 0.706 C1 C3 #11 H10 20 1 5 0 110.441 111.000 -0.559 0.005 0.706 H2 C3 #11 H3 5 1 5 0 108.062 108.836 -0.774 0.007 0.516 H2 C3 #11 H10 5 1 5 0 107.669 108.836 -1.167 0.016 0.516 H3 C3 #11 H10 5 1 5 0 107.776 108.836 -1.060 0.013 0.516 C2 C4 #12 H4 20 1 5 0 111.302 111.000 0.302 0.001 0.706 C2 C4 #12 H6 20 1 5 0 110.654 111.000 -0.346 0.002 0.706 C2 C4 #12 H7 20 1 5 0 111.694 111.000 0.694 0.007 0.706 H4 C4 #12 H6 5 1 5 0 107.806 108.836 -1.030 0.012 0.516 H4 C4 #12 H7 5 1 5 0 107.556 108.836 -1.280 0.019 0.516 H6 C4 #12 H7 5 1 5 0 107.650 108.836 -1.186 0.016 0.516 C2 C5 #13 H5 20 1 5 0 111.859 111.000 0.859 0.011 0.706 C2 C5 #13 H8 20 1 5 0 110.385 111.000 -0.615 0.006 0.706 C2 C5 #13 H9 20 1 5 0 112.702 111.000 1.702 0.044 0.706 H5 C5 #13 H8 5 1 5 0 106.430 108.836 -2.406 0.067 0.516 H5 C5 #13 H9 5 1 5 0 107.648 108.836 -1.188 0.016 0.516 H8 C5 #13 H9 5 1 5 0 107.517 108.836 -1.319 0.020 0.516 O1 C6 #14 N1 7 3 43 0 118.733 124.549 -5.816 0.897 1.163 O1 C6 #14 C7 7 3 1 0 122.326 124.410 -2.084 0.091 0.938 N1 C6 #14 C7 43 3 1 0 118.752 113.731 5.021 0.558 1.046 CL1 C7 #15 CL2 12 1 12 0 111.606 110.422 1.184 0.033 1.096 CL1 C7 #15 CL3 12 1 12 0 107.715 110.422 -2.707 0.179 1.096 CL1 C7 #15 C6 12 1 3 0 111.064 106.064 5.000 0.601 1.136 CL2 C7 #15 CL3 12 1 12 0 107.004 110.422 -3.418 0.287 1.096 CL2 C7 #15 C6 12 1 3 0 109.989 106.064 3.925 0.373 1.136 CL3 C7 #15 C6 12 1 3 0 109.330 106.064 3.266 0.260 1.136 TOTAL ANGLE STRAIN ENERGY = 9.6011 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O2 S1 #4 O3 32 18 32 0 124.294 3.370 -0.010 -0.033 0.404 O3 S1 #4 O2 32 18 32 0 124.294 3.370 -0.009 -0.029 0.404 O2 S1 #4 N1 32 18 43 0 109.399 0.851 -0.010 -0.008 0.384 N1 S1 #4 O2 43 18 32 0 109.399 0.851 -0.047 -0.028 0.281 O2 S1 #4 C1 32 18 20 0 112.482 3.190 -0.010 -0.023 0.300 C1 S1 #4 O2 20 18 32 0 112.482 3.190 0.002 0.004 0.300 O3 S1 #4 N1 32 18 43 0 109.493 0.945 -0.009 -0.008 0.384 N1 S1 #4 O3 43 18 32 0 109.493 0.945 -0.047 -0.031 0.281 O3 S1 #4 C1 32 18 20 0 112.819 3.527 -0.009 -0.023 0.300 C1 S1 #4 O3 20 18 32 0 112.819 3.527 0.002 0.005 0.300 N1 S1 #4 C1 43 18 20 4 79.038 -1.259 -0.047 0.045 0.300 C1 S1 #4 N1 20 18 43 4 79.038 -1.259 0.002 -0.002 0.300 S1 N1 #8 C2 18 43 20 4 94.635 1.768 -0.047 -0.104 0.500 C2 N1 #8 S1 20 43 18 4 94.635 1.768 0.017 0.022 0.300 S1 N1 #8 C6 18 43 3 0 127.381 5.893 -0.047 -0.348 0.500 C6 N1 #8 S1 3 43 18 0 127.381 5.893 0.004 0.018 0.300 C2 N1 #8 C6 20 43 3 0 124.002 10.089 0.017 0.126 0.300 C6 N1 #8 C2 3 43 20 0 124.002 10.089 0.004 0.031 0.300 S1 C1 #9 C2 18 20 20 4 87.668 -2.517 0.002 -0.005 0.500 C2 C1 #9 S1 20 20 18 4 87.668 -2.517 0.050 -0.095 0.300 S1 C1 #9 C3 18 20 1 0 116.949 1.566 0.002 0.003 0.500 C3 C1 #9 S1 1 20 18 0 116.949 1.566 0.013 0.015 0.300 S1 C1 #9 H1 18 20 5 0 109.074 -2.496 0.002 -0.004 0.350 H1 C1 #9 S1 5 20 18 0 109.074 -2.496 0.007 -0.002 0.050 C2 C1 #9 C3 20 20 1 0 120.289 6.976 0.050 0.004 0.004 C3 C1 #9 C2 1 20 20 0 120.289 6.976 0.013 0.040 0.179 C2 C1 #9 H1 20 20 5 0 112.579 -1.361 0.050 -0.014 0.079 H1 C1 #9 C2 5 20 20 0 112.579 -1.361 0.007 -0.002 0.101 C3 C1 #9 H1 1 20 5 0 108.716 -5.341 0.013 -0.049 0.290 H1 C1 #9 C3 5 20 1 0 108.716 -5.341 0.007 -0.009 0.098 N1 C2 #10 C1 43 20 20 4 90.816 -2.063 0.017 -0.026 0.300 C1 C2 #10 N1 20 20 43 4 90.816 -2.063 0.050 -0.078 0.300 N1 C2 #10 C4 43 20 1 0 110.289 0.102 0.017 0.001 0.300 C4 C2 #10 N1 1 20 43 0 110.289 0.102 0.024 0.002 0.300 N1 C2 #10 C5 43 20 1 0 114.611 4.424 0.017 0.055 0.300 C5 C2 #10 N1 1 20 43 0 114.611 4.424 0.026 0.088 0.300 C1 C2 #10 C4 20 20 1 0 112.202 -1.111 0.050 -0.001 0.004 C4 C2 #10 C1 1 20 20 0 112.202 -1.111 0.024 -0.012 0.179 C1 C2 #10 C5 20 20 1 0 115.814 2.501 0.050 0.001 0.004 C5 C2 #10 C1 1 20 20 0 115.814 2.501 0.026 0.030 0.179 C4 C2 #10 C5 1 20 1 0 111.540 -1.591 0.024 -0.029 0.300 C5 C2 #10 C4 1 20 1 0 111.540 -1.591 0.026 -0.032 0.300 C1 C3 #11 H2 20 1 5 0 112.281 1.281 0.013 0.013 0.327 H2 C3 #11 C1 5 1 20 0 112.281 1.281 0.001 0.000 0.069 C1 C3 #11 H3 20 1 5 0 110.452 -0.548 0.013 -0.006 0.327 H3 C3 #11 C1 5 1 20 0 110.452 -0.548 0.002 0.000 0.069 C1 C3 #11 H10 20 1 5 0 110.441 -0.559 0.013 -0.006 0.327 H10 C3 #11 C1 5 1 20 0 110.441 -0.559 0.002 0.000 0.069 H2 C3 #11 H3 5 1 5 0 108.062 -0.774 0.001 0.000 0.115 H3 C3 #11 H2 5 1 5 0 108.062 -0.774 0.002 0.000 0.115 H2 C3 #11 H10 5 1 5 0 107.669 -1.167 0.001 0.000 0.115 H10 C3 #11 H2 5 1 5 0 107.669 -1.167 0.002 -0.001 0.115 H3 C3 #11 H10 5 1 5 0 107.776 -1.060 0.002 0.000 0.115 H10 C3 #11 H3 5 1 5 0 107.776 -1.060 0.002 -0.001 0.115 C2 C4 #12 H4 20 1 5 0 111.302 0.302 0.024 0.006 0.327 H4 C4 #12 C2 5 1 20 0 111.302 0.302 0.002 0.000 0.069 C2 C4 #12 H6 20 1 5 0 110.654 -0.346 0.024 -0.007 0.327 H6 C4 #12 C2 5 1 20 0 110.654 -0.346 0.003 0.000 0.069 C2 C4 #12 H7 20 1 5 0 111.694 0.694 0.024 0.014 0.327 H7 C4 #12 C2 5 1 20 0 111.694 0.694 0.003 0.000 0.069 H4 C4 #12 H6 5 1 5 0 107.806 -1.030 0.002 -0.001 0.115 H6 C4 #12 H4 5 1 5 0 107.806 -1.030 0.003 -0.001 0.115 H4 C4 #12 H7 5 1 5 0 107.556 -1.280 0.002 -0.001 0.115 H7 C4 #12 H4 5 1 5 0 107.556 -1.280 0.003 -0.001 0.115 H6 C4 #12 H7 5 1 5 0 107.650 -1.186 0.003 -0.001 0.115 H7 C4 #12 H6 5 1 5 0 107.650 -1.186 0.003 -0.001 0.115 C2 C5 #13 H5 20 1 5 0 111.859 0.859 0.026 0.019 0.327 H5 C5 #13 C2 5 1 20 0 111.859 0.859 0.002 0.000 0.069 C2 C5 #13 H8 20 1 5 0 110.385 -0.615 0.026 -0.013 0.327 H8 C5 #13 C2 5 1 20 0 110.385 -0.615 0.003 0.000 0.069 C2 C5 #13 H9 20 1 5 0 112.702 1.702 0.026 0.037 0.327 H9 C5 #13 C2 5 1 20 0 112.702 1.702 0.001 0.000 0.069 H5 C5 #13 H8 5 1 5 0 106.430 -2.406 0.002 -0.001 0.115 H8 C5 #13 H5 5 1 5 0 106.430 -2.406 0.003 -0.002 0.115 H5 C5 #13 H9 5 1 5 0 107.648 -1.188 0.002 -0.001 0.115 H9 C5 #13 H5 5 1 5 0 107.648 -1.188 0.001 0.000 0.115 H8 C5 #13 H9 5 1 5 0 107.517 -1.319 0.003 -0.001 0.115 H9 C5 #13 H8 5 1 5 0 107.517 -1.319 0.001 0.000 0.115 O1 C6 #14 N1 7 3 43 0 118.733 -5.816 0.009 -0.039 0.300 N1 C6 #14 O1 43 3 7 0 118.733 -5.816 0.004 -0.018 0.300 O1 C6 #14 C7 7 3 1 0 122.326 -2.084 0.009 -0.040 0.856 C7 C6 #14 O1 1 3 7 0 122.326 -2.084 0.064 -0.051 0.154 N1 C6 #14 C7 43 3 1 0 118.752 5.021 0.004 0.015 0.300 C7 C6 #14 N1 1 3 43 0 118.752 5.021 0.064 0.240 0.300 CL1 C7 #15 CL2 12 1 12 0 111.606 1.184 0.001 0.001 0.508 CL2 C7 #15 CL1 12 1 12 0 111.606 1.184 0.012 0.017 0.508 CL1 C7 #15 CL3 12 1 12 0 107.715 -2.707 0.001 -0.002 0.508 CL3 C7 #15 CL1 12 1 12 0 107.715 -2.707 0.030 -0.102 0.508 CL1 C7 #15 C6 12 1 3 0 111.064 5.000 0.001 0.004 0.500 C6 C7 #15 CL1 3 1 12 0 111.064 5.000 0.064 0.239 0.300 CL2 C7 #15 CL3 12 1 12 0 107.004 -3.418 0.012 -0.050 0.508 CL3 C7 #15 CL2 12 1 12 0 107.004 -3.418 0.030 -0.129 0.508 CL2 C7 #15 C6 12 1 3 0 109.989 3.925 0.012 0.057 0.500 C6 C7 #15 CL2 3 1 12 0 109.989 3.925 0.064 0.188 0.300 CL3 C7 #15 C6 12 1 3 0 109.330 3.266 0.030 0.122 0.500 C6 C7 #15 CL3 3 1 12 0 109.330 3.266 0.064 0.156 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1466 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 C2 C6 #14 18 43 20 3 30.590 0.000 0.000 S1 N1 C6 C2 #10 18 43 3 20 -39.668 0.000 0.000 C2 N1 C6 S1 #4 20 43 3 18 37.723 0.000 0.000 O1 C6 N1 C7 #15 7 3 43 1 4.273 0.052 0.129 O1 C6 C7 N1 #8 7 3 1 43 -4.435 0.056 0.129 N1 C6 C7 O1 #5 43 3 1 7 4.274 0.052 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1589 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C7 #15 C6 #14 O1 12 1 3 7 0 -109.118 0.725 0.000 0.400 0.400 CL1 C7 #15 C6 #14 N1 12 1 3 43 0 75.942 0.426 0.000 0.400 0.300 CL2 C7 #15 C6 #14 O1 12 1 3 7 0 126.827 0.644 0.000 0.400 0.400 CL2 C7 #15 C6 #14 N1 12 1 3 43 0 -48.113 0.250 0.000 0.400 0.300 CL3 C7 #15 C6 #14 O1 12 1 3 7 0 9.609 0.386 0.000 0.400 0.400 CL3 C7 #15 C6 #14 N1 12 1 3 43 0 -165.331 0.068 0.000 0.400 0.300 S1 N1 #8 C2 #10 C1 18 43 20 20 4 22.867 0.203 0.000 0.000 0.297 S1 N1 #8 C2 #10 C4 18 43 20 1 0 136.958 0.242 0.000 0.000 0.297 S1 N1 #8 C2 #10 C5 18 43 20 1 0 -96.180 0.196 0.000 0.000 0.297 S1 N1 #8 C6 #14 O1 18 43 3 7 0 135.740 2.247 -0.880 5.091 -0.129 S1 N1 #8 C6 #14 C7 18 43 3 1 0 -49.135 3.327 1.712 3.309 0.233 S1 C1 #9 C2 #10 N1 18 20 20 43 4 -21.212 0.000 0.000 0.000 0.000 S1 C1 #9 C2 #10 C4 18 20 20 1 0 -133.570 0.176 0.000 0.000 0.200 S1 C1 #9 C2 #10 C5 18 20 20 1 0 96.793 0.135 0.000 0.000 0.200 S1 C1 #9 C3 #11 H2 18 20 1 5 0 -51.053 0.019 0.000 0.000 0.350 S1 C1 #9 C3 #11 H3 18 20 1 5 0 -171.744 0.016 0.000 0.000 0.350 S1 C1 #9 C3 #11 H10 18 20 1 5 0 69.130 0.020 0.000 0.000 0.350 O1 C6 #14 N1 #8 C2 7 3 43 20 0 6.093 0.051 0.000 4.500 0.000 O2 S1 #4 N1 #8 C2 32 18 43 20 0 -130.663 0.323 0.000 0.000 0.350 O2 S1 #4 N1 #8 C6 32 18 43 3 0 89.161 0.585 0.653 0.254 0.000 O2 S1 #4 C1 #9 C2 32 18 20 20 0 126.080 0.109 0.000 0.000 0.112 O2 S1 #4 C1 #9 C3 32 18 20 1 0 -110.857 0.106 0.000 0.000 0.112 O2 S1 #4 C1 #9 H1 32 18 20 5 0 12.969 0.100 0.000 0.000 0.112 O3 S1 #4 N1 #8 C2 32 18 43 20 0 90.020 0.175 0.000 0.000 0.350 O3 S1 #4 N1 #8 C6 32 18 43 3 0 -50.156 0.685 0.653 0.254 0.000 O3 S1 #4 C1 #9 C2 32 18 20 20 0 -87.231 0.048 0.000 0.000 0.112 O3 S1 #4 C1 #9 C3 32 18 20 1 0 35.832 0.039 0.000 0.000 0.112 O3 S1 #4 C1 #9 H1 32 18 20 5 0 159.658 0.029 0.000 0.000 0.112 N1 S1 #4 C1 #9 C2 43 18 20 20 4 19.463 0.085 0.000 0.000 0.112 N1 S1 #4 C1 #9 C3 43 18 20 1 0 142.525 0.077 0.000 0.000 0.112 N1 S1 #4 C1 #9 H1 43 18 20 5 0 -93.649 0.067 0.000 0.000 0.112 N1 C2 #10 C1 #9 C3 43 20 20 1 0 -141.311 0.144 0.000 0.000 0.200 N1 C2 #10 C1 #9 H1 43 20 20 5 0 88.499 0.092 0.000 0.000 0.200 N1 C2 #10 C4 #12 H4 43 20 1 5 0 71.399 0.030 0.000 0.000 0.350 N1 C2 #10 C4 #12 H6 43 20 1 5 0 -168.750 0.029 0.000 0.000 0.350 N1 C2 #10 C4 #12 H7 43 20 1 5 0 -48.836 0.029 0.000 0.000 0.350 N1 C2 #10 C5 #13 H5 43 20 1 5 0 -74.830 0.050 0.000 0.000 0.350 N1 C2 #10 C5 #13 H8 43 20 1 5 0 166.863 0.040 0.000 0.000 0.350 N1 C2 #10 C5 #13 H9 43 20 1 5 0 46.630 0.041 0.000 0.000 0.350 C1 S1 #4 N1 #8 C2 20 18 43 20 4 -20.497 0.104 0.000 0.000 0.141 C1 S1 #4 N1 #8 C6 20 18 43 3 0 -160.673 0.082 0.000 0.000 0.350 C1 C2 #10 N1 #8 C6 20 20 43 3 0 164.999 0.044 0.000 0.000 0.297 C1 C2 #10 C4 #12 H4 20 20 1 5 0 171.029 0.020 0.000 0.000 0.361 C1 C2 #10 C4 #12 H6 20 20 1 5 0 -69.119 0.020 0.000 0.000 0.361 C1 C2 #10 C4 #12 H7 20 20 1 5 0 50.794 0.021 0.000 0.000 0.361 C1 C2 #10 C5 #13 H5 20 20 1 5 0 -178.656 0.000 0.000 0.000 0.361 C1 C2 #10 C5 #13 H8 20 20 1 5 0 63.037 0.002 0.000 0.000 0.361 C1 C2 #10 C5 #13 H9 20 20 1 5 0 -57.196 0.002 0.000 0.000 0.361 C2 N1 #8 C6 #14 C7 20 43 3 1 0 -178.783 0.002 0.000 4.500 0.000 C2 C1 #9 C3 #11 H2 20 20 1 5 0 53.075 0.012 0.000 0.000 0.361 C2 C1 #9 C3 #11 H3 20 20 1 5 0 -67.616 0.014 0.000 0.000 0.361 C2 C1 #9 C3 #11 H10 20 20 1 5 0 173.258 0.011 0.000 0.000 0.361 C3 C1 #9 C2 #10 C4 1 20 20 1 0 106.332 0.175 0.000 0.000 0.200 C3 C1 #9 C2 #10 C5 1 20 20 1 0 -23.306 0.134 0.000 0.000 0.200 C4 C2 #10 N1 #8 C6 1 20 43 3 0 -80.910 0.080 0.000 0.000 0.297 C4 C2 #10 C1 #9 H1 1 20 20 5 0 -23.858 0.306 0.067 0.081 0.347 C4 C2 #10 C5 #13 H5 1 20 1 5 0 51.387 0.017 0.000 0.000 0.350 C4 C2 #10 C5 #13 H8 1 20 1 5 0 -66.919 0.011 0.000 0.000 0.350 C4 C2 #10 C5 #13 H9 1 20 1 5 0 172.848 0.012 0.000 0.000 0.350 C5 C2 #10 N1 #8 C6 1 20 43 3 0 45.952 0.038 0.000 0.000 0.297 C5 C2 #10 C1 #9 H1 1 20 20 5 0 -153.496 0.162 0.067 0.081 0.347 C5 C2 #10 C4 #12 H4 1 20 1 5 0 -57.156 0.002 0.000 0.000 0.350 C5 C2 #10 C4 #12 H6 1 20 1 5 0 62.696 0.002 0.000 0.000 0.350 C5 C2 #10 C4 #12 H7 1 20 1 5 0 -177.391 0.002 0.000 0.000 0.350 H1 C1 #9 C3 #11 H2 5 20 1 5 0 -175.061 0.006 0.000 0.000 0.344 H1 C1 #9 C3 #11 H3 5 20 1 5 0 64.248 0.004 0.000 0.000 0.344 H1 C1 #9 C3 #11 H10 5 20 1 5 0 -54.878 0.006 0.000 0.000 0.344 TOTAL TORSION STRAIN ENERGY = 13.3060 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -32.824 11.521 43.941 -32.420 -52.909 8.564 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S1 #4 CL1 #1 3.431 0.449 2.033 -1.583 -37.048 4.044 0.272 S1 #4 CL2 #2 3.707 -0.150 0.807 -0.957 -34.319 4.044 0.272 S1 #4 CL3 #3 5.121 -0.103 0.012 -0.115 -24.937 4.044 0.272 O1 #5 CL1 #1 3.616 -0.105 0.278 -0.383 11.228 3.845 0.128 O1 #5 CL2 #2 3.736 -0.125 0.185 -0.310 10.873 3.845 0.128 O1 #5 CL3 #3 2.896 1.893 3.504 -1.611 13.976 3.845 0.128 O1 #5 S1 #4 3.756 -0.130 0.143 -0.273 -49.944 3.784 0.130 O2 #6 CL1 #1 3.615 -0.097 0.336 -0.433 17.078 3.888 0.135 O2 #6 CL2 #2 3.239 0.358 1.241 -0.883 19.034 3.888 0.135 O3 #7 CL1 #1 3.187 0.506 1.485 -0.978 19.335 3.888 0.135 O3 #7 CL2 #2 4.539 -0.080 0.018 -0.097 13.641 3.888 0.135 O3 #7 O1 #5 4.001 -0.054 0.016 -0.070 30.370 3.559 0.076 N1 #8 CL1 #1 3.403 0.205 0.998 -0.793 14.253 3.995 0.139 N1 #8 CL2 #2 3.115 1.259 2.661 -1.402 15.549 3.995 0.139 N1 #8 CL3 #3 4.076 -0.137 0.108 -0.245 11.927 3.995 0.139 C1 #9 CL2 #2 4.879 -0.065 0.011 -0.076 -1.934 4.017 0.136 C1 #9 O1 #5 4.216 -0.047 0.014 -0.061 -4.392 3.747 0.067 C2 #10 CL1 #1 4.754 -0.075 0.015 -0.090 -6.154 4.017 0.136 C2 #10 CL2 #2 4.539 -0.094 0.028 -0.122 -6.443 4.017 0.136 C2 #10 O1 #5 2.864 0.800 1.559 -0.759 -14.955 3.747 0.067 C2 #10 O2 #6 3.445 -0.028 0.231 -0.260 -14.221 3.795 0.069 C2 #10 O3 #7 3.038 0.407 0.992 -0.586 -16.097 3.795 0.069 C3 #11 O2 #6 3.742 -0.069 0.083 -0.151 0.000 3.795 0.069 C3 #11 O3 #7 3.138 0.216 0.691 -0.474 0.000 3.795 0.069 C3 #11 N1 #8 3.554 -0.029 0.233 -0.262 0.000 3.914 0.070 C4 #12 S1 #4 3.602 -0.055 0.451 -0.506 0.000 3.968 0.135 C4 #12 O1 #5 3.321 0.005 0.297 -0.292 0.000 3.747 0.067 C4 #12 O2 #6 4.384 -0.043 0.010 -0.053 0.000 3.795 0.069 C4 #12 C3 #11 3.644 -0.045 0.180 -0.225 0.000 3.938 0.068 C5 #13 S1 #4 3.218 0.624 1.673 -1.049 0.000 3.968 0.135 C5 #13 O1 #5 2.933 0.565 1.217 -0.652 0.000 3.747 0.067 C5 #13 O3 #7 3.254 0.081 0.456 -0.376 0.000 3.795 0.069 C5 #13 C3 #11 3.057 0.652 1.352 -0.700 0.000 3.938 0.068 C6 #14 O2 #6 3.481 -0.031 0.220 -0.252 -34.170 3.823 0.068 C6 #14 O3 #7 3.195 0.168 0.606 -0.438 -37.181 3.823 0.068 C6 #14 C1 #9 3.587 -0.025 0.234 -0.259 5.053 3.961 0.068 C6 #14 C4 #12 3.305 0.174 0.614 -0.440 0.000 3.961 0.068 C6 #14 C5 #13 3.110 0.548 1.198 -0.650 0.000 3.961 0.068 C7 #15 S1 #4 3.372 0.211 0.986 -0.776 90.720 3.968 0.135 C7 #15 O2 #6 3.568 -0.056 0.150 -0.207 -55.545 3.795 0.069 C7 #15 O3 #7 3.720 -0.068 0.089 -0.157 -53.300 3.795 0.069 C7 #15 C2 #10 3.986 -0.067 0.058 -0.125 17.635 3.938 0.068 H1 #16 O2 #6 2.721 0.172 0.448 -0.276 0.000 3.368 0.034 H1 #16 O3 #7 3.567 -0.031 0.016 -0.047 0.000 3.368 0.034 H1 #16 N1 #8 2.700 0.403 0.761 -0.358 0.000 3.563 0.030 H1 #16 C4 #12 2.653 0.544 0.947 -0.403 0.000 3.599 0.028 H1 #16 C5 #13 3.541 -0.028 0.035 -0.062 0.000 3.599 0.028 H2 #17 S1 #4 3.005 0.180 0.559 -0.379 0.000 3.643 0.054 H2 #17 O3 #7 2.808 0.089 0.314 -0.225 0.000 3.368 0.034 H2 #17 N1 #8 3.757 -0.027 0.015 -0.042 0.000 3.563 0.030 H2 #17 C2 #10 2.942 0.112 0.320 -0.208 0.000 3.599 0.028 H2 #17 C5 #13 2.796 0.267 0.555 -0.288 0.000 3.599 0.028 H2 #17 H1 #16 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H4 #18 O1 #5 2.846 0.026 0.208 -0.182 0.000 3.280 0.036 H4 #18 N1 #8 2.846 0.181 0.436 -0.255 0.000 3.563 0.030 H4 #18 C1 #9 3.532 -0.028 0.036 -0.064 0.000 3.599 0.028 H4 #18 C5 #13 2.772 0.304 0.609 -0.305 0.000 3.599 0.028 H4 #18 C6 #14 3.183 0.011 0.141 -0.130 0.000 3.633 0.027 H5 #19 S1 #4 3.996 -0.043 0.016 -0.059 0.000 3.643 0.054 H5 #19 O1 #5 2.449 0.598 1.078 -0.480 0.000 3.280 0.036 H5 #19 N1 #8 2.958 0.086 0.285 -0.199 0.000 3.563 0.030 H5 #19 C1 #9 3.580 -0.028 0.030 -0.058 0.000 3.599 0.028 H5 #19 C4 #12 2.738 0.361 0.692 -0.330 0.000 3.599 0.028 H5 #19 C6 #14 3.055 0.058 0.227 -0.169 0.000 3.633 0.027 H5 #19 H4 #18 2.529 0.032 0.155 -0.123 0.000 2.970 0.022 H6 #20 N1 #8 3.436 -0.028 0.047 -0.075 0.000 3.563 0.030 H6 #20 C1 #9 2.901 0.146 0.374 -0.228 0.000 3.599 0.028 H6 #20 C3 #11 3.566 -0.028 0.032 -0.060 0.000 3.599 0.028 H6 #20 C5 #13 2.806 0.254 0.536 -0.282 0.000 3.599 0.028 H6 #20 H1 #16 2.919 -0.021 0.027 -0.048 0.000 2.970 0.022 H6 #20 H5 #19 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H7 #21 S1 #4 3.683 -0.054 0.047 -0.101 0.000 3.643 0.054 H7 #21 N1 #8 2.676 0.455 0.835 -0.380 0.000 3.563 0.030 H7 #21 C1 #9 2.772 0.303 0.608 -0.305 0.000 3.599 0.028 H7 #21 C5 #13 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028 H7 #21 C6 #14 3.560 -0.027 0.036 -0.063 0.000 3.633 0.027 H7 #21 H1 #16 2.432 0.083 0.242 -0.158 0.000 2.970 0.022 H8 #22 S1 #4 3.929 -0.046 0.020 -0.066 0.000 3.643 0.054 H8 #22 N1 #8 3.479 -0.029 0.040 -0.069 0.000 3.563 0.030 H8 #22 C1 #9 2.916 0.133 0.354 -0.220 0.000 3.599 0.028 H8 #22 C3 #11 2.875 0.171 0.412 -0.241 0.000 3.599 0.028 H8 #22 C4 #12 2.837 0.213 0.476 -0.263 0.000 3.599 0.028 H8 #22 H2 #17 2.600 0.009 0.112 -0.103 0.000 2.970 0.022 H8 #22 H6 #20 2.674 -0.006 0.080 -0.086 0.000 2.970 0.022 H9 #23 S1 #4 3.030 0.150 0.509 -0.359 0.000 3.643 0.054 H9 #23 O1 #5 3.163 -0.034 0.057 -0.092 0.000 3.280 0.036 H9 #23 O3 #7 2.591 0.378 0.755 -0.377 0.000 3.368 0.034 H9 #23 N1 #8 2.765 0.288 0.596 -0.308 0.000 3.563 0.030 H9 #23 C1 #9 2.906 0.141 0.367 -0.225 0.000 3.599 0.028 H9 #23 C3 #11 3.128 0.019 0.159 -0.140 0.000 3.599 0.028 H9 #23 C4 #12 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028 H9 #23 C6 #14 3.196 0.008 0.134 -0.126 0.000 3.633 0.027 H9 #23 H2 #17 2.547 0.025 0.143 -0.117 0.000 2.970 0.022 H3 #24 S1 #4 3.758 -0.052 0.036 -0.088 0.000 3.643 0.054 H3 #24 C2 #10 3.017 0.064 0.241 -0.177 0.000 3.599 0.028 H3 #24 C4 #12 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028 H3 #24 C5 #13 3.280 -0.013 0.090 -0.103 0.000 3.599 0.028 H3 #24 H1 #16 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H3 #24 H8 #22 2.767 -0.016 0.053 -0.069 0.000 2.970 0.022 H10 #25 S1 #4 3.121 0.066 0.362 -0.297 0.000 3.643 0.054 H10 #25 O3 #7 3.449 -0.034 0.025 -0.059 0.000 3.368 0.034 H10 #25 C2 #10 3.597 -0.028 0.028 -0.056 0.000 3.599 0.028 H10 #25 H1 #16 2.445 0.074 0.227 -0.153 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,3,3-TRIMETHYL-6-TRICHLOROMETHYL-1,4,5-OXATHIAZIN-4,4-DIOX 981051410 New Structure Name/Conformational Index: DIKGEJ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 5 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N CL1 #2 CL CL2 #3 CL CL3 #4 CL O1 #5 OC=N O2 #6 O2S O3 #7 O2S N1 #8 N=C C1 #9 CR C2 #10 C=N C3 #11 CR C4 #12 CR C5 #13 CR C6 #14 CR C7 #15 CR H71 #16 HC H51 #17 HC H61 #18 HC H52 #19 HC H53 #20 HC H62 #21 HC H72 #22 HC H63 #23 HC H73 #24 HC H4 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 CL1 #2 12 CL2 #3 12 CL3 #4 12 O1 #5 6 O2 #6 32 O3 #7 32 N1 #8 9 C1 #9 1 C2 #10 3 C3 #11 1 C4 #12 1 C5 #13 1 C6 #14 1 C7 #15 1 H71 #16 5 H51 #17 5 H61 #18 5 H52 #19 5 H53 #20 5 H62 #21 5 H72 #22 5 H63 #23 5 H73 #24 5 H4 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 CL1 #2 0.000 CL2 #3 0.000 CL3 #4 0.000 O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 N1 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H71 #16 0.000 H51 #17 0.000 H61 #18 0.000 H52 #19 0.000 H53 #20 0.000 H62 #21 0.000 H72 #22 0.000 H63 #23 0.000 H73 #24 0.000 H4 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.383 CL1 #2 -0.290 CL2 #3 -0.290 CL3 #4 -0.290 O1 #5 -0.430 O2 #6 -0.650 O3 #7 -0.650 N1 #8 -0.638 C1 #9 0.931 C2 #10 0.539 C3 #11 0.280 C4 #12 0.105 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 H71 #16 0.000 H51 #17 0.000 H61 #18 0.000 H52 #19 0.000 H53 #20 0.000 H62 #21 0.000 H72 #22 0.000 H63 #23 0.000 H73 #24 0.000 H4 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -4.20761 Bond Stretching 1.90414 Angle Bending 11.73559 Out-of-Plane Bending 0.01949 Stretch-Bend 0.38166 Bond Torsion Rotatable Bonds 1.68296 Ring Bonds 2.03581 Total Torsion 3.71877 Nonbonded vdW Repulsion 45.67341 vdW Attraction -30.85057 Net vdW 14.82284 Electrostatic -36.79010 RMS gradient = 2.70E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O2 #6 18 32 0 1.448 1.450 -0.002 0.003 10.748 S1 #1 O3 #7 18 32 0 1.449 1.450 -0.001 0.000 10.748 S1 #1 N1 #8 18 9 0 1.601 1.626 -0.025 0.205 4.465 S1 #1 C4 #12 18 1 0 1.776 1.772 0.004 0.003 3.258 CL1 #2 C1 #9 12 1 0 1.781 1.773 0.008 0.014 2.974 CL2 #3 C1 #9 12 1 0 1.786 1.773 0.013 0.034 2.974 CL3 #4 C1 #9 12 1 0 1.785 1.773 0.012 0.032 2.974 O1 #5 C2 #10 6 3 0 1.361 1.355 0.006 0.017 5.801 O1 #5 C3 #11 6 1 0 1.447 1.418 0.029 0.280 5.047 N1 #8 C2 #10 9 3 0 1.287 1.290 -0.003 0.005 10.077 C1 #9 C2 #10 1 3 0 1.538 1.492 0.046 0.571 4.190 C3 #11 C4 #12 1 1 0 1.527 1.508 0.019 0.102 4.258 C3 #11 C6 #14 1 1 0 1.540 1.508 0.032 0.291 4.258 C3 #11 C7 #15 1 1 0 1.535 1.508 0.027 0.210 4.258 C4 #12 C5 #13 1 1 0 1.527 1.508 0.019 0.105 4.258 C4 #12 H4 #25 1 5 0 1.099 1.093 0.006 0.013 4.766 C5 #13 H51 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #13 H52 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #13 H53 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #14 H61 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #14 H62 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #14 H63 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #15 H71 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #15 H72 #22 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #15 H73 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.9041 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O2 S1 #1 O3 32 18 32 0 120.010 120.924 -0.914 0.029 1.569 O2 S1 #1 N1 32 18 9 0 108.542 109.945 -1.403 0.069 1.583 O2 S1 #1 C4 32 18 1 0 108.306 107.066 1.240 0.048 1.446 O3 S1 #1 N1 32 18 9 0 107.867 109.945 -2.078 0.152 1.583 O3 S1 #1 C4 32 18 1 0 106.645 107.066 -0.421 0.006 1.446 N1 S1 #1 C4 9 18 1 0 104.396 99.465 4.931 0.740 1.438 C2 O1 #5 C3 3 6 1 0 122.025 108.055 13.970 3.564 0.923 S1 N1 #8 C2 18 9 3 0 124.065 114.743 9.322 2.146 1.205 CL1 C1 #9 CL2 12 1 12 0 109.061 110.422 -1.361 0.045 1.096 CL1 C1 #9 CL3 12 1 12 0 109.288 110.422 -1.134 0.031 1.096 CL1 C1 #9 C2 12 1 3 0 111.610 106.064 5.546 0.736 1.136 CL2 C1 #9 CL3 12 1 12 0 110.147 110.422 -0.275 0.002 1.096 CL2 C1 #9 C2 12 1 3 0 108.603 106.064 2.539 0.158 1.136 CL3 C1 #9 C2 12 1 3 0 108.121 106.064 2.057 0.104 1.136 O1 C2 #10 N1 6 3 9 0 125.264 119.478 5.786 0.898 1.275 O1 C2 #10 C1 6 3 1 0 111.816 109.716 2.100 0.099 1.043 N1 C2 #10 C1 9 3 1 0 122.897 119.788 3.109 0.203 0.978 O1 C3 #11 C4 6 1 1 0 109.128 108.133 0.995 0.021 0.992 O1 C3 #11 C6 6 1 1 0 104.424 108.133 -3.709 0.307 0.992 O1 C3 #11 C7 6 1 1 0 108.003 108.133 -0.130 0.000 0.992 C4 C3 #11 C6 1 1 1 0 110.061 109.608 0.453 0.004 0.851 C4 C3 #11 C7 1 1 1 0 116.685 109.608 7.077 0.888 0.851 C6 C3 #11 C7 1 1 1 0 107.824 109.608 -1.784 0.060 0.851 S1 C4 #12 C3 18 1 1 0 109.223 109.315 -0.092 0.000 1.093 S1 C4 #12 C5 18 1 1 0 110.485 109.315 1.170 0.033 1.093 S1 C4 #12 H4 18 1 5 0 104.171 106.855 -2.684 0.107 0.663 C3 C4 #12 C5 1 1 1 0 115.494 109.608 5.886 0.620 0.851 C3 C4 #12 H4 1 1 5 0 108.738 110.549 -1.811 0.046 0.636 C5 C4 #12 H4 1 1 5 0 108.102 110.549 -2.447 0.085 0.636 C4 C5 #13 H51 1 1 5 0 111.529 110.549 0.980 0.013 0.636 C4 C5 #13 H52 1 1 5 0 112.022 110.549 1.473 0.030 0.636 C4 C5 #13 H53 1 1 5 0 110.540 110.549 -0.009 0.000 0.636 H51 C5 #13 H52 5 1 5 0 108.297 108.836 -0.539 0.003 0.516 H51 C5 #13 H53 5 1 5 0 107.215 108.836 -1.621 0.030 0.516 H52 C5 #13 H53 5 1 5 0 107.010 108.836 -1.826 0.038 0.516 C3 C6 #14 H61 1 1 5 0 110.879 110.549 0.330 0.002 0.636 C3 C6 #14 H62 1 1 5 0 112.228 110.549 1.679 0.039 0.636 C3 C6 #14 H63 1 1 5 0 110.838 110.549 0.289 0.001 0.636 H61 C6 #14 H62 5 1 5 0 108.613 108.836 -0.223 0.001 0.516 H61 C6 #14 H63 5 1 5 0 106.032 108.836 -2.804 0.091 0.516 H62 C6 #14 H63 5 1 5 0 108.009 108.836 -0.827 0.008 0.516 C3 C7 #15 H71 1 1 5 0 112.389 110.549 1.840 0.047 0.636 C3 C7 #15 H72 1 1 5 0 110.310 110.549 -0.239 0.001 0.636 C3 C7 #15 H73 1 1 5 0 112.164 110.549 1.615 0.036 0.636 H71 C7 #15 H72 5 1 5 0 104.884 108.836 -3.952 0.182 0.516 H71 C7 #15 H73 5 1 5 0 109.004 108.836 0.168 0.000 0.516 H72 C7 #15 H73 5 1 5 0 107.740 108.836 -1.096 0.014 0.516 TOTAL ANGLE STRAIN ENERGY = 11.7356 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O2 S1 #1 O3 32 18 32 0 120.010 -0.914 -0.002 0.002 0.404 O3 S1 #1 O2 32 18 32 0 120.010 -0.914 -0.001 0.001 0.404 O2 S1 #1 N1 32 18 9 0 108.542 -1.403 -0.002 0.002 0.300 N1 S1 #1 O2 9 18 32 0 108.542 -1.403 -0.025 0.026 0.300 O2 S1 #1 C4 32 18 1 0 108.306 1.240 -0.002 -0.002 0.390 C4 S1 #1 O2 1 18 32 0 108.306 1.240 0.004 -0.001 -0.091 O3 S1 #1 N1 32 18 9 0 107.867 -2.078 -0.001 0.001 0.300 N1 S1 #1 O3 9 18 32 0 107.867 -2.078 -0.025 0.039 0.300 O3 S1 #1 C4 32 18 1 0 106.645 -0.421 -0.001 0.000 0.390 C4 S1 #1 O3 1 18 32 0 106.645 -0.421 0.004 0.000 -0.091 N1 S1 #1 C4 9 18 1 0 104.396 4.931 -0.025 -0.092 0.300 C4 S1 #1 N1 1 18 9 0 104.396 4.931 0.004 0.013 0.300 C2 O1 #5 C3 3 6 1 0 122.025 13.970 0.006 0.057 0.252 C3 O1 #5 C2 1 6 3 0 122.025 13.970 0.029 -0.153 -0.153 S1 N1 #8 C2 18 9 3 0 124.065 9.322 -0.025 -0.289 0.500 C2 N1 #8 S1 3 9 18 0 124.065 9.322 -0.003 -0.018 0.300 CL1 C1 #9 CL2 12 1 12 0 109.061 -1.361 0.008 -0.014 0.508 CL2 C1 #9 CL1 12 1 12 0 109.061 -1.361 0.013 -0.022 0.508 CL1 C1 #9 CL3 12 1 12 0 109.288 -1.134 0.008 -0.012 0.508 CL3 C1 #9 CL1 12 1 12 0 109.288 -1.134 0.012 -0.018 0.508 CL1 C1 #9 C2 12 1 3 0 111.610 5.546 0.008 0.057 0.500 C2 C1 #9 CL1 3 1 12 0 111.610 5.546 0.046 0.190 0.300 CL2 C1 #9 CL3 12 1 12 0 110.147 -0.275 0.013 -0.004 0.508 CL3 C1 #9 CL2 12 1 12 0 110.147 -0.275 0.012 -0.004 0.508 CL2 C1 #9 C2 12 1 3 0 108.603 2.539 0.013 0.041 0.500 C2 C1 #9 CL2 3 1 12 0 108.603 2.539 0.046 0.087 0.300 CL3 C1 #9 C2 12 1 3 0 108.121 2.057 0.012 0.032 0.500 C2 C1 #9 CL3 3 1 12 0 108.121 2.057 0.046 0.071 0.300 O1 C2 #10 N1 6 3 9 0 125.264 5.786 0.006 0.028 0.300 N1 C2 #10 O1 9 3 6 0 125.264 5.786 -0.003 -0.011 0.300 O1 C2 #10 C1 6 3 1 0 111.816 2.100 0.006 0.025 0.732 C1 C2 #10 O1 1 3 6 0 111.816 2.100 0.046 0.081 0.338 N1 C2 #10 C1 9 3 1 0 122.897 3.109 -0.003 -0.006 0.300 C1 C2 #10 N1 1 3 9 0 122.897 3.109 0.046 0.107 0.300 O1 C3 #11 C4 6 1 1 0 109.128 0.995 0.029 0.030 0.417 C4 C3 #11 O1 1 1 6 0 109.128 0.995 0.019 0.008 0.173 O1 C3 #11 C6 6 1 1 0 104.424 -3.709 0.029 -0.111 0.417 C6 C3 #11 O1 1 1 6 0 104.424 -3.709 0.032 -0.051 0.173 O1 C3 #11 C7 6 1 1 0 108.003 -0.130 0.029 -0.004 0.417 C7 C3 #11 O1 1 1 6 0 108.003 -0.130 0.027 -0.002 0.173 C4 C3 #11 C6 1 1 1 0 110.061 0.453 0.019 0.004 0.206 C6 C3 #11 C4 1 1 1 0 110.061 0.453 0.032 0.007 0.206 C4 C3 #11 C7 1 1 1 0 116.685 7.077 0.019 0.068 0.206 C7 C3 #11 C4 1 1 1 0 116.685 7.077 0.027 0.099 0.206 C6 C3 #11 C7 1 1 1 0 107.824 -1.784 0.032 -0.029 0.206 C7 C3 #11 C6 1 1 1 0 107.824 -1.784 0.027 -0.025 0.206 S1 C4 #12 C3 18 1 1 0 109.223 -0.092 0.004 0.000 0.500 C3 C4 #12 S1 1 1 18 0 109.223 -0.092 0.019 -0.001 0.300 S1 C4 #12 C5 18 1 1 0 110.485 1.170 0.004 0.005 0.500 C5 C4 #12 S1 1 1 18 0 110.485 1.170 0.019 0.017 0.300 S1 C4 #12 H4 18 1 5 0 104.171 -2.684 0.004 -0.005 0.218 H4 C4 #12 S1 5 1 18 0 104.171 -2.684 0.006 -0.005 0.121 C3 C4 #12 C5 1 1 1 0 115.494 5.886 0.019 0.057 0.206 C5 C4 #12 C3 1 1 1 0 115.494 5.886 0.019 0.058 0.206 C3 C4 #12 H4 1 1 5 0 108.738 -1.811 0.019 -0.019 0.227 H4 C4 #12 C3 5 1 1 0 108.738 -1.811 0.006 -0.002 0.070 C5 C4 #12 H4 1 1 5 0 108.102 -2.447 0.019 -0.026 0.227 H4 C4 #12 C5 5 1 1 0 108.102 -2.447 0.006 -0.003 0.070 C4 C5 #13 H51 1 1 5 0 111.529 0.980 0.019 0.011 0.227 H51 C5 #13 C4 5 1 1 0 111.529 0.980 0.001 0.000 0.070 C4 C5 #13 H52 1 1 5 0 112.022 1.473 0.019 0.016 0.227 H52 C5 #13 C4 5 1 1 0 112.022 1.473 0.001 0.000 0.070 C4 C5 #13 H53 1 1 5 0 110.540 -0.009 0.019 0.000 0.227 H53 C5 #13 C4 5 1 1 0 110.540 -0.009 0.003 0.000 0.070 H51 C5 #13 H52 5 1 5 0 108.297 -0.539 0.001 0.000 0.115 H52 C5 #13 H51 5 1 5 0 108.297 -0.539 0.001 0.000 0.115 H51 C5 #13 H53 5 1 5 0 107.215 -1.621 0.001 0.000 0.115 H53 C5 #13 H51 5 1 5 0 107.215 -1.621 0.003 -0.001 0.115 H52 C5 #13 H53 5 1 5 0 107.010 -1.826 0.001 -0.001 0.115 H53 C5 #13 H52 5 1 5 0 107.010 -1.826 0.003 -0.001 0.115 C3 C6 #14 H61 1 1 5 0 110.879 0.330 0.032 0.006 0.227 H61 C6 #14 C3 5 1 1 0 110.879 0.330 0.003 0.000 0.070 C3 C6 #14 H62 1 1 5 0 112.228 1.679 0.032 0.030 0.227 H62 C6 #14 C3 5 1 1 0 112.228 1.679 0.001 0.000 0.070 C3 C6 #14 H63 1 1 5 0 110.838 0.289 0.032 0.005 0.227 H63 C6 #14 C3 5 1 1 0 110.838 0.289 0.004 0.000 0.070 H61 C6 #14 H62 5 1 5 0 108.613 -0.223 0.003 0.000 0.115 H62 C6 #14 H61 5 1 5 0 108.613 -0.223 0.001 0.000 0.115 H61 C6 #14 H63 5 1 5 0 106.032 -2.804 0.003 -0.003 0.115 H63 C6 #14 H61 5 1 5 0 106.032 -2.804 0.004 -0.003 0.115 H62 C6 #14 H63 5 1 5 0 108.009 -0.827 0.001 0.000 0.115 H63 C6 #14 H62 5 1 5 0 108.009 -0.827 0.004 -0.001 0.115 C3 C7 #15 H71 1 1 5 0 112.389 1.840 0.027 0.028 0.227 H71 C7 #15 C3 5 1 1 0 112.389 1.840 0.000 0.000 0.070 C3 C7 #15 H72 1 1 5 0 110.310 -0.239 0.027 -0.004 0.227 H72 C7 #15 C3 5 1 1 0 110.310 -0.239 0.004 0.000 0.070 C3 C7 #15 H73 1 1 5 0 112.164 1.615 0.027 0.025 0.227 H73 C7 #15 C3 5 1 1 0 112.164 1.615 0.001 0.000 0.070 H71 C7 #15 H72 5 1 5 0 104.884 -3.952 0.000 0.000 0.115 H72 C7 #15 H71 5 1 5 0 104.884 -3.952 0.004 -0.005 0.115 H71 C7 #15 H73 5 1 5 0 109.004 0.168 0.000 0.000 0.115 H73 C7 #15 H71 5 1 5 0 109.004 0.168 0.001 0.000 0.115 H72 C7 #15 H73 5 1 5 0 107.740 -1.096 0.004 -0.001 0.115 H73 C7 #15 H72 5 1 5 0 107.740 -1.096 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3817 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C2 N1 C1 #9 6 3 9 1 1.586 0.007 0.130 O1 C2 C1 N1 #8 6 3 1 9 -1.395 0.006 0.130 N1 C2 C1 O1 #5 9 3 1 6 1.542 0.007 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0195 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #8 C2 #10 O1 18 9 3 6 0 -0.237 0.000 0.000 16.000 0.000 S1 N1 #8 C2 #10 C1 18 9 3 1 0 177.874 0.022 0.000 16.000 0.000 S1 C4 #12 C3 #11 O1 18 1 1 6 0 -57.055 0.002 0.000 0.000 0.300 S1 C4 #12 C3 #11 C6 18 1 1 1 0 -171.093 0.016 0.000 0.000 0.300 S1 C4 #12 C3 #11 C7 18 1 1 1 0 65.658 0.007 0.000 0.000 0.300 S1 C4 #12 C5 #13 H51 18 1 1 5 0 174.259 0.007 0.000 0.000 0.300 S1 C4 #12 C5 #13 H52 18 1 1 5 0 -64.167 0.004 0.000 0.000 0.300 S1 C4 #12 C5 #13 H53 18 1 1 5 0 55.077 0.005 0.000 0.000 0.300 CL1 C1 #9 C2 #10 O1 12 1 3 6 0 -177.152 0.003 0.000 0.400 0.300 CL1 C1 #9 C2 #10 N1 12 1 3 9 0 4.509 0.298 0.000 0.400 0.300 CL2 C1 #9 C2 #10 O1 12 1 3 6 0 -56.889 0.283 0.000 0.400 0.300 CL2 C1 #9 C2 #10 N1 12 1 3 9 0 124.772 0.565 0.000 0.400 0.300 CL3 C1 #9 C2 #10 O1 12 1 3 6 0 62.619 0.317 0.000 0.400 0.300 CL3 C1 #9 C2 #10 N1 12 1 3 9 0 -115.720 0.621 0.000 0.400 0.300 O1 C3 #11 C4 #12 C5 6 1 1 1 0 177.713 0.004 -0.688 1.757 0.477 O1 C3 #11 C4 #12 H4 6 1 1 5 0 56.028 0.231 -0.654 1.072 0.279 O1 C3 #11 C6 #14 H61 6 1 1 5 0 -64.400 0.407 -0.654 1.072 0.279 O1 C3 #11 C6 #14 H62 6 1 1 5 0 173.937 0.017 -0.654 1.072 0.279 O1 C3 #11 C6 #14 H63 6 1 1 5 0 53.080 0.171 -0.654 1.072 0.279 O1 C3 #11 C7 #15 H71 6 1 1 5 0 55.818 0.226 -0.654 1.072 0.279 O1 C3 #11 C7 #15 H72 6 1 1 5 0 -60.842 0.331 -0.654 1.072 0.279 O1 C3 #11 C7 #15 H73 6 1 1 5 0 179.054 0.000 -0.654 1.072 0.279 O2 S1 #1 N1 #8 C2 32 18 9 3 0 100.542 0.000 0.000 0.000 0.000 O2 S1 #1 C4 #12 C3 32 18 1 1 0 -72.853 0.011 0.000 0.000 0.100 O2 S1 #1 C4 #12 C5 32 18 1 1 0 55.236 0.002 0.000 0.000 0.100 O2 S1 #1 C4 #12 H4 32 18 1 5 0 171.112 0.035 0.000 0.585 0.388 O3 S1 #1 N1 #8 C2 32 18 9 3 0 -127.976 0.000 0.000 0.000 0.000 O3 S1 #1 C4 #12 C3 32 18 1 1 0 156.698 0.033 0.000 0.000 0.100 O3 S1 #1 C4 #12 C5 32 18 1 1 0 -75.213 0.015 0.000 0.000 0.100 O3 S1 #1 C4 #12 H4 32 18 1 5 0 40.663 0.340 0.000 0.585 0.388 N1 S1 #1 C4 #12 C3 9 18 1 1 0 42.660 0.019 0.000 0.000 0.100 N1 S1 #1 C4 #12 C5 9 18 1 1 0 170.749 0.006 0.000 0.000 0.100 N1 S1 #1 C4 #12 H4 9 18 1 5 0 -73.375 0.012 0.000 0.000 0.100 N1 C2 #10 O1 #5 C3 9 3 6 1 0 -14.308 0.336 0.000 5.500 0.000 C1 C2 #10 O1 #5 C3 1 3 6 1 0 167.401 0.284 -1.244 5.482 0.365 C2 O1 #5 C3 #11 C4 3 6 1 1 0 45.188 -0.421 -0.547 0.000 0.320 C2 O1 #5 C3 #11 C6 3 6 1 1 0 162.839 0.048 -0.547 0.000 0.320 C2 O1 #5 C3 #11 C7 3 6 1 1 0 -82.583 -0.209 -0.547 0.000 0.320 C2 N1 #8 S1 #1 C4 3 9 18 1 0 -14.807 0.000 0.000 0.000 0.000 C3 C4 #12 C5 #13 H51 1 1 1 5 0 -61.162 -0.010 0.639 -0.630 0.264 C3 C4 #12 C5 #13 H52 1 1 1 5 0 60.412 0.001 0.639 -0.630 0.264 C3 C4 #12 C5 #13 H53 1 1 1 5 0 179.656 0.000 0.639 -0.630 0.264 C4 C3 #11 C6 #14 H61 1 1 1 5 0 52.608 0.126 0.639 -0.630 0.264 C4 C3 #11 C6 #14 H62 1 1 1 5 0 -69.054 -0.101 0.639 -0.630 0.264 C4 C3 #11 C6 #14 H63 1 1 1 5 0 170.089 0.003 0.639 -0.630 0.264 C4 C3 #11 C7 #15 H71 1 1 1 5 0 -67.478 -0.086 0.639 -0.630 0.264 C4 C3 #11 C7 #15 H72 1 1 1 5 0 175.863 0.001 0.639 -0.630 0.264 C4 C3 #11 C7 #15 H73 1 1 1 5 0 55.759 0.072 0.639 -0.630 0.264 C5 C4 #12 C3 #11 C6 1 1 1 1 0 63.675 0.624 0.103 0.681 0.332 C5 C4 #12 C3 #11 C7 1 1 1 1 0 -59.574 0.584 0.103 0.681 0.332 C6 C3 #11 C4 #12 H4 1 1 1 5 0 -58.011 0.036 0.639 -0.630 0.264 C6 C3 #11 C7 #15 H71 1 1 1 5 0 168.128 0.005 0.639 -0.630 0.264 C6 C3 #11 C7 #15 H72 1 1 1 5 0 51.469 0.146 0.639 -0.630 0.264 C6 C3 #11 C7 #15 H73 1 1 1 5 0 -68.636 -0.097 0.639 -0.630 0.264 C7 C3 #11 C4 #12 H4 1 1 1 5 0 178.741 0.000 0.639 -0.630 0.264 C7 C3 #11 C6 #14 H61 1 1 1 5 0 -179.103 0.000 0.639 -0.630 0.264 C7 C3 #11 C6 #14 H62 1 1 1 5 0 59.234 0.018 0.639 -0.630 0.264 C7 C3 #11 C6 #14 H63 1 1 1 5 0 -61.623 -0.016 0.639 -0.630 0.264 H51 C5 #13 C4 #12 H4 5 1 1 5 0 60.863 -0.846 0.284 -1.386 0.314 H52 C5 #13 C4 #12 H4 5 1 1 5 0 -177.562 -0.001 0.284 -1.386 0.314 H53 C5 #13 C4 #12 H4 5 1 1 5 0 -58.318 -0.786 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 3.7188 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -20.284 14.823 45.673 -30.851 -36.790 1.683 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL1 #2 S1 #1 4.529 -0.196 0.062 -0.258 -29.085 4.044 0.272 CL2 #3 S1 #1 5.081 -0.107 0.013 -0.121 -25.953 4.044 0.272 CL3 #4 S1 #1 4.991 -0.119 0.017 -0.136 -26.418 4.044 0.272 O1 #5 S1 #1 2.978 1.141 2.450 -1.309 -48.902 3.807 0.133 O1 #5 CL1 #2 3.976 -0.127 0.092 -0.219 7.714 3.866 0.132 O1 #5 CL2 #3 2.992 1.326 2.714 -1.388 10.209 3.866 0.132 O1 #5 CL3 #4 3.043 1.028 2.274 -1.246 10.042 3.866 0.132 O2 #6 O1 #5 3.718 -0.073 0.048 -0.121 24.629 3.590 0.076 O3 #7 O1 #5 4.073 -0.052 0.015 -0.066 22.510 3.590 0.076 N1 #8 CL1 #2 2.951 2.263 4.081 -1.818 15.354 3.952 0.137 N1 #8 CL2 #3 3.741 -0.118 0.275 -0.393 12.154 3.952 0.137 N1 #8 CL3 #4 3.666 -0.095 0.354 -0.449 12.402 3.952 0.137 C1 #9 S1 #1 3.996 -0.134 0.123 -0.257 79.249 3.968 0.135 C2 #10 O2 #6 3.362 0.020 0.335 -0.315 -25.573 3.823 0.068 C2 #10 O3 #7 3.537 -0.045 0.181 -0.227 -24.328 3.823 0.068 C3 #11 CL2 #3 4.215 -0.125 0.073 -0.198 -6.322 4.017 0.136 C3 #11 CL3 #4 4.435 -0.104 0.037 -0.142 -6.012 4.017 0.136 C3 #11 O2 #6 3.205 0.130 0.545 -0.415 -13.927 3.795 0.069 C3 #11 O3 #7 3.865 -0.068 0.055 -0.123 -11.579 3.795 0.069 C3 #11 N1 #8 2.891 1.125 2.036 -0.911 -15.128 3.867 0.069 C3 #11 C1 #9 3.775 -0.063 0.116 -0.179 16.975 3.938 0.068 C4 #12 C1 #9 4.364 -0.051 0.018 -0.069 7.369 3.938 0.068 C4 #12 C2 #10 2.861 1.680 2.790 -1.109 4.850 3.961 0.068 C5 #13 O1 #5 3.820 -0.067 0.057 -0.125 0.000 3.771 0.068 C5 #13 O2 #6 3.056 0.366 0.929 -0.563 0.000 3.795 0.069 C5 #13 O3 #7 3.223 0.111 0.510 -0.400 0.000 3.795 0.069 C5 #13 N1 #8 4.021 -0.065 0.042 -0.107 0.000 3.867 0.069 C5 #13 C2 #10 4.349 -0.053 0.020 -0.073 0.000 3.961 0.068 C6 #14 S1 #1 4.082 -0.130 0.094 -0.224 0.000 3.968 0.135 C6 #14 N1 #8 4.293 -0.052 0.018 -0.070 0.000 3.867 0.069 C6 #14 C2 #10 3.655 -0.043 0.186 -0.229 0.000 3.961 0.068 C6 #14 C5 #13 3.095 0.540 1.187 -0.647 0.000 3.938 0.068 C7 #15 S1 #1 3.262 0.479 1.441 -0.962 0.000 3.968 0.135 C7 #15 CL2 #3 4.268 -0.121 0.062 -0.183 0.000 4.017 0.136 C7 #15 O2 #6 3.066 0.345 0.896 -0.552 0.000 3.795 0.069 C7 #15 N1 #8 3.493 -0.022 0.246 -0.269 0.000 3.867 0.069 C7 #15 C1 #9 4.339 -0.053 0.019 -0.072 0.000 3.938 0.068 C7 #15 C2 #10 3.164 0.413 0.995 -0.582 0.000 3.961 0.068 C7 #15 C5 #13 3.181 0.339 0.880 -0.542 0.000 3.938 0.068 H71 #16 S1 #1 2.972 0.225 0.631 -0.407 0.000 3.643 0.054 H71 #16 CL2 #3 3.968 -0.046 0.022 -0.068 0.000 3.713 0.053 H71 #16 O1 #5 2.665 0.202 0.499 -0.297 0.000 3.325 0.035 H71 #16 O2 #6 2.482 0.670 1.166 -0.496 0.000 3.368 0.034 H71 #16 N1 #8 3.053 0.014 0.163 -0.149 0.000 3.489 0.031 H71 #16 C2 #10 2.936 0.137 0.356 -0.219 0.000 3.633 0.027 H71 #16 C4 #12 2.963 0.097 0.295 -0.199 0.000 3.599 0.028 H71 #16 C5 #13 3.655 -0.028 0.023 -0.051 0.000 3.599 0.028 H71 #16 C6 #14 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H51 #17 S1 #1 3.697 -0.054 0.045 -0.098 0.000 3.643 0.054 H51 #17 C3 #11 2.875 0.171 0.412 -0.241 0.000 3.599 0.028 H51 #17 C6 #14 2.801 0.260 0.546 -0.285 0.000 3.599 0.028 H51 #17 C7 #15 3.558 -0.028 0.033 -0.061 0.000 3.599 0.028 H61 #18 O1 #5 2.649 0.224 0.532 -0.308 0.000 3.325 0.035 H61 #18 C2 #10 3.844 -0.025 0.013 -0.038 0.000 3.633 0.027 H61 #18 C4 #12 2.710 0.415 0.767 -0.352 0.000 3.599 0.028 H61 #18 C5 #13 3.364 -0.022 0.066 -0.087 0.000 3.599 0.028 H61 #18 C7 #15 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H61 #18 H51 #17 2.966 -0.022 0.022 -0.044 0.000 2.970 0.022 H52 #19 S1 #1 2.978 0.216 0.617 -0.401 0.000 3.643 0.054 H52 #19 O2 #6 2.770 0.121 0.366 -0.245 0.000 3.368 0.034 H52 #19 C3 #11 2.877 0.169 0.409 -0.240 0.000 3.599 0.028 H52 #19 C6 #14 3.526 -0.028 0.036 -0.064 0.000 3.599 0.028 H52 #19 C7 #15 2.907 0.141 0.365 -0.225 0.000 3.599 0.028 H53 #20 S1 #1 2.878 0.399 0.900 -0.501 0.000 3.643 0.054 H53 #20 O2 #6 3.297 -0.034 0.045 -0.079 0.000 3.368 0.034 H53 #20 O3 #7 2.877 0.046 0.238 -0.192 0.000 3.368 0.034 H53 #20 C3 #11 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028 H62 #21 O1 #5 3.342 -0.035 0.033 -0.068 0.000 3.325 0.035 H62 #21 C4 #12 2.860 0.186 0.436 -0.249 0.000 3.599 0.028 H62 #21 C5 #13 2.867 0.179 0.425 -0.245 0.000 3.599 0.028 H62 #21 C7 #15 2.742 0.353 0.680 -0.327 0.000 3.599 0.028 H62 #21 H51 #17 2.299 0.216 0.442 -0.227 0.000 2.970 0.022 H72 #22 CL2 #3 3.952 -0.046 0.023 -0.070 0.000 3.713 0.053 H72 #22 O1 #5 2.675 0.190 0.480 -0.290 0.000 3.325 0.035 H72 #22 C2 #10 3.568 -0.027 0.035 -0.062 0.000 3.633 0.027 H72 #22 C4 #12 3.533 -0.028 0.035 -0.063 0.000 3.599 0.028 H72 #22 C6 #14 2.651 0.551 0.957 -0.406 0.000 3.599 0.028 H72 #22 H62 #21 2.964 -0.022 0.022 -0.044 0.000 2.970 0.022 H63 #23 O1 #5 2.556 0.391 0.780 -0.388 0.000 3.325 0.035 H63 #23 C2 #10 3.915 -0.023 0.010 -0.034 0.000 3.633 0.027 H63 #23 C4 #12 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H63 #23 C7 #15 2.742 0.353 0.679 -0.327 0.000 3.599 0.028 H63 #23 H72 #22 2.448 0.073 0.224 -0.152 0.000 2.970 0.022 H73 #24 S1 #1 3.665 -0.054 0.050 -0.104 0.000 3.643 0.054 H73 #24 O1 #5 3.382 -0.035 0.028 -0.063 0.000 3.325 0.035 H73 #24 O2 #6 3.242 -0.033 0.056 -0.088 0.000 3.368 0.034 H73 #24 C4 #12 2.875 0.171 0.412 -0.241 0.000 3.599 0.028 H73 #24 C5 #13 2.882 0.164 0.401 -0.237 0.000 3.599 0.028 H73 #24 C6 #14 2.818 0.236 0.510 -0.274 0.000 3.599 0.028 H73 #24 H52 #19 2.323 0.185 0.398 -0.212 0.000 2.970 0.022 H73 #24 H62 #21 2.634 0.001 0.096 -0.094 0.000 2.970 0.022 H4 #25 O1 #5 2.627 0.258 0.583 -0.325 0.000 3.325 0.035 H4 #25 O2 #6 3.488 -0.033 0.022 -0.055 0.000 3.368 0.034 H4 #25 O3 #7 2.621 0.319 0.669 -0.350 0.000 3.368 0.034 H4 #25 N1 #8 2.926 0.070 0.266 -0.196 0.000 3.489 0.031 H4 #25 C2 #10 3.026 0.074 0.254 -0.180 0.000 3.633 0.027 H4 #25 C6 #14 2.716 0.402 0.749 -0.347 0.000 3.599 0.028 H4 #25 C7 #15 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028 H4 #25 H51 #17 2.499 0.045 0.178 -0.133 0.000 2.970 0.022 H4 #25 H61 #18 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H4 #25 H52 #19 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H4 #25 H53 #20 2.469 0.060 0.204 -0.143 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 14-OXA-7,15,16-TRIAZATETRACYCLO(11.2.1.0-1,6-.0-8,13-)HEXAD 981051410 New Structure Name/Conformational Index: DIKWID RING 1 HAS 4 SUBRINGS SUBRING 1 has 0 PI electrons PI PAIR ON SP2-N 14 PI PAIR ON SP2-N 13 SUBRING 2 has 4 PI electrons PI PAIR ON SP2-N 14 PI PAIR ON SP2-N 15 PI PAIR ON O OR S 16 SUBRING 3 has 6 PI electrons SUBRING 4 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR C10 #10 CR C11 #11 CR C12 #12 CR N1 #13 NR N2 #14 NR N3 #15 NR O1 #16 OR O2 #17 -O- H12 #18 HC H22 #19 HC H13 #20 HC H23 #21 HC H14 #22 HC H24 #23 HC H15 #24 HC H25 #25 HC H6 #26 HC H7 #27 HC H18 #28 HC H28 #29 HC H19 #30 HC H29 #31 HC H110 #32 HC H210 #33 HC H111 #34 HC H211 #35 HC H1 #36 HNR H3 #37 HNR H2 #38 HO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 C10 #10 1 C11 #11 1 C12 #12 1 N1 #13 8 N2 #14 8 N3 #15 8 O1 #16 6 O2 #17 6 H12 #18 5 H22 #19 5 H13 #20 5 H23 #21 5 H14 #22 5 H24 #23 5 H15 #24 5 H25 #25 5 H6 #26 5 H7 #27 5 H18 #28 5 H28 #29 5 H19 #30 5 H29 #31 5 H110 #32 5 H210 #33 5 H111 #34 5 H211 #35 5 H1 #36 23 H3 #37 23 H2 #38 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 O1 #16 0.000 O2 #17 0.000 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000 H23 #21 0.000 H14 #22 0.000 H24 #23 0.000 H15 #24 0.000 H25 #25 0.000 H6 #26 0.000 H7 #27 0.000 H18 #28 0.000 H28 #29 0.000 H19 #30 0.000 H29 #31 0.000 H110 #32 0.000 H210 #33 0.000 H111 #34 0.000 H211 #35 0.000 H1 #36 0.000 H3 #37 0.000 H2 #38 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.550 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.270 C7 #7 0.270 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.540 N1 #13 -0.900 N2 #14 -0.640 N3 #15 -0.730 O1 #16 -0.180 O2 #17 -0.300 H12 #18 0.000 H22 #19 0.000 H13 #20 0.000 H23 #21 0.000 H14 #22 0.000 H24 #23 0.000 H15 #24 0.000 H25 #25 0.000 H6 #26 0.000 H7 #27 0.000 H18 #28 0.000 H28 #29 0.000 H19 #30 0.000 H29 #31 0.000 H110 #32 0.000 H210 #33 0.000 H111 #34 0.000 H211 #35 0.000 H1 #36 0.360 H3 #37 0.360 H2 #38 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 145.34405 Bond Stretching 7.95234 Angle Bending 10.79237 Out-of-Plane Bending 0.00000 Stretch-Bend -0.07435 Bond Torsion Rotatable Bonds -1.35121 Ring Bonds -20.59864 Total Torsion -21.94986 Nonbonded vdW Repulsion 76.28176 vdW Attraction -46.49297 Net vdW 29.78879 Electrostatic 118.83476 RMS gradient = 2.33E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 1 0 1.536 1.508 0.028 0.228 4.258 C1 #1 C6 #6 1 1 0 1.578 1.508 0.070 1.305 4.258 C1 #1 N2 #14 1 8 0 1.486 1.451 0.035 0.427 5.084 C1 #1 O1 #16 1 6 0 1.445 1.418 0.027 0.243 5.047 C2 #2 C3 #3 1 1 0 1.528 1.508 0.020 0.118 4.258 C2 #2 H12 #18 1 5 0 1.098 1.093 0.005 0.007 4.766 C2 #2 H22 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #3 C4 #4 1 1 0 1.523 1.508 0.015 0.067 4.258 C3 #3 H13 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #3 H23 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #4 C5 #5 1 1 0 1.525 1.508 0.017 0.081 4.258 C4 #4 H14 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #4 H24 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #5 C6 #6 1 1 0 1.538 1.508 0.030 0.254 4.258 C5 #5 H15 #24 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #5 H25 #25 1 5 0 1.098 1.093 0.005 0.009 4.766 C6 #6 N1 #13 1 8 0 1.493 1.451 0.042 0.603 5.084 C6 #6 H6 #26 1 5 0 1.099 1.093 0.006 0.012 4.766 C7 #7 C8 #8 1 1 0 1.539 1.508 0.031 0.274 4.258 C7 #7 C12 #12 1 1 0 1.592 1.508 0.084 1.849 4.258 C7 #7 N1 #13 1 8 0 1.494 1.451 0.043 0.617 5.084 C7 #7 H7 #27 1 5 0 1.100 1.093 0.007 0.014 4.766 C8 #8 C9 #9 1 1 0 1.525 1.508 0.017 0.088 4.258 C8 #8 H18 #28 1 5 0 1.098 1.093 0.005 0.008 4.766 C8 #8 H28 #29 1 5 0 1.097 1.093 0.004 0.006 4.766 C9 #9 C10 #10 1 1 0 1.524 1.508 0.016 0.073 4.258 C9 #9 H19 #30 1 5 0 1.097 1.093 0.004 0.006 4.766 C9 #9 H29 #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #10 C11 #11 1 1 0 1.528 1.508 0.020 0.115 4.258 C10 #10 H110 #32 1 5 0 1.097 1.093 0.004 0.004 4.766 C10 #10 H210 #33 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #11 C12 #12 1 1 0 1.541 1.508 0.033 0.320 4.258 C11 #11 H111 #34 1 5 0 1.098 1.093 0.005 0.010 4.766 C11 #11 H211 #35 1 5 0 1.097 1.093 0.004 0.007 4.766 C12 #12 N2 #14 1 8 0 1.482 1.451 0.031 0.336 5.084 C12 #12 N3 #15 1 8 0 1.483 1.451 0.032 0.344 5.084 N1 #13 H1 #36 8 23 0 1.027 1.019 0.008 0.027 6.490 N2 #14 O2 #17 8 6 0 1.466 1.450 0.016 0.086 5.059 N3 #15 O1 #16 8 6 0 1.483 1.450 0.033 0.367 5.059 N3 #15 H3 #37 8 23 0 1.021 1.019 0.002 0.002 6.490 O2 #17 H2 #38 6 21 0 0.976 0.972 0.004 0.010 7.794 TOTAL BOND STRAIN ENERGY = 7.9523 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 1 1 1 0 111.039 109.608 1.431 0.038 0.851 C2 C1 #1 N2 1 1 8 0 112.819 108.290 4.529 0.338 0.777 C2 C1 #1 O1 1 1 6 0 110.400 108.133 2.267 0.110 0.992 C6 C1 #1 N2 1 1 8 0 108.801 108.290 0.511 0.004 0.777 C6 C1 #1 O1 1 1 6 0 106.852 108.133 -1.281 0.036 0.992 N2 C1 #1 O1 8 1 6 0 106.663 112.223 -5.560 0.938 1.333 C1 C2 #2 C3 1 1 1 0 112.558 109.608 2.950 0.159 0.851 C1 C2 #2 H12 1 1 5 0 109.831 110.549 -0.718 0.007 0.636 C1 C2 #2 H22 1 1 5 0 110.567 110.549 0.018 0.000 0.636 C3 C2 #2 H12 1 1 5 0 108.927 110.549 -1.622 0.037 0.636 C3 C2 #2 H22 1 1 5 0 107.372 110.549 -3.177 0.144 0.636 H12 C2 #2 H22 5 1 5 0 107.420 108.836 -1.416 0.023 0.516 C2 C3 #3 C4 1 1 1 0 111.586 109.608 1.978 0.072 0.851 C2 C3 #3 H13 1 1 5 0 109.758 110.549 -0.791 0.009 0.636 C2 C3 #3 H23 1 1 5 0 109.417 110.549 -1.132 0.018 0.636 C4 C3 #3 H13 1 1 5 0 109.653 110.549 -0.896 0.011 0.636 C4 C3 #3 H23 1 1 5 0 109.505 110.549 -1.044 0.015 0.636 H13 C3 #3 H23 5 1 5 0 106.802 108.836 -2.034 0.047 0.516 C3 C4 #4 C5 1 1 1 0 111.357 109.608 1.749 0.056 0.851 C3 C4 #4 H14 1 1 5 0 109.672 110.549 -0.877 0.011 0.636 C3 C4 #4 H24 1 1 5 0 109.573 110.549 -0.976 0.013 0.636 C5 C4 #4 H14 1 1 5 0 109.618 110.549 -0.931 0.012 0.636 C5 C4 #4 H24 1 1 5 0 109.565 110.549 -0.984 0.014 0.636 H14 C4 #4 H24 5 1 5 0 106.954 108.836 -1.882 0.041 0.516 C4 C5 #5 C6 1 1 1 0 111.749 109.608 2.141 0.084 0.851 C4 C5 #5 H15 1 1 5 0 109.035 110.549 -1.514 0.032 0.636 C4 C5 #5 H25 1 1 5 0 108.847 110.549 -1.702 0.041 0.636 C6 C5 #5 H15 1 1 5 0 109.936 110.549 -0.613 0.005 0.636 C6 C5 #5 H25 1 1 5 0 110.465 110.549 -0.084 0.000 0.636 H15 C5 #5 H25 5 1 5 0 106.663 108.836 -2.173 0.054 0.516 C1 C6 #6 C5 1 1 1 0 111.667 109.608 2.059 0.078 0.851 C1 C6 #6 N1 1 1 8 0 112.999 108.290 4.709 0.365 0.777 C1 C6 #6 H6 1 1 5 0 108.692 110.549 -1.857 0.049 0.636 C5 C6 #6 N1 1 1 8 0 107.336 108.290 -0.954 0.016 0.777 C5 C6 #6 H6 1 1 5 0 108.012 110.549 -2.537 0.091 0.636 N1 C6 #6 H6 8 1 5 0 107.959 110.297 -2.338 0.080 0.653 C8 C7 #7 C12 1 1 1 0 111.541 109.608 1.933 0.069 0.851 C8 C7 #7 N1 1 1 8 0 107.607 108.290 -0.683 0.008 0.777 C8 C7 #7 H7 1 1 5 0 107.874 110.549 -2.675 0.102 0.636 C12 C7 #7 N1 1 1 8 0 114.049 108.290 5.759 0.542 0.777 C12 C7 #7 H7 1 1 5 0 108.281 110.549 -2.268 0.073 0.636 N1 C7 #7 H7 8 1 5 0 107.242 110.297 -3.055 0.136 0.653 C7 C8 #8 C9 1 1 1 0 111.856 109.608 2.248 0.093 0.851 C7 C8 #8 H18 1 1 5 0 110.475 110.549 -0.074 0.000 0.636 C7 C8 #8 H28 1 1 5 0 109.915 110.549 -0.634 0.006 0.636 C9 C8 #8 H18 1 1 5 0 108.948 110.549 -1.601 0.036 0.636 C9 C8 #8 H28 1 1 5 0 108.877 110.549 -1.672 0.039 0.636 H18 C8 #8 H28 5 1 5 0 106.615 108.836 -2.221 0.057 0.516 C8 C9 #9 C10 1 1 1 0 111.735 109.608 2.127 0.083 0.851 C8 C9 #9 H19 1 1 5 0 109.446 110.549 -1.103 0.017 0.636 C8 C9 #9 H29 1 1 5 0 109.580 110.549 -0.969 0.013 0.636 C10 C9 #9 H19 1 1 5 0 109.511 110.549 -1.038 0.015 0.636 C10 C9 #9 H29 1 1 5 0 109.579 110.549 -0.970 0.013 0.636 H19 C9 #9 H29 5 1 5 0 106.867 108.836 -1.969 0.044 0.516 C9 C10 #10 C11 1 1 1 0 111.471 109.608 1.863 0.064 0.851 C9 C10 #10 H110 1 1 5 0 109.742 110.549 -0.807 0.009 0.636 C9 C10 #10 H210 1 1 5 0 109.384 110.549 -1.165 0.019 0.636 C11 C10 #10 H110 1 1 5 0 109.997 110.549 -0.552 0.004 0.636 C11 C10 #10 H210 1 1 5 0 109.389 110.549 -1.160 0.019 0.636 H110 C10 #10 H210 5 1 5 0 106.740 108.836 -2.096 0.050 0.516 C10 C11 #11 C12 1 1 1 0 112.837 109.608 3.229 0.190 0.851 C10 C11 #11 H111 1 1 5 0 108.702 110.549 -1.847 0.048 0.636 C10 C11 #11 H211 1 1 5 0 108.392 110.549 -2.157 0.066 0.636 C12 C11 #11 H111 1 1 5 0 109.366 110.549 -1.183 0.020 0.636 C12 C11 #11 H211 1 1 5 0 111.109 110.549 0.560 0.004 0.636 H111 C11 #11 H211 5 1 5 0 106.194 108.836 -2.642 0.080 0.516 C7 C12 #12 C11 1 1 1 0 109.392 109.608 -0.216 0.001 0.851 C7 C12 #12 N2 1 1 8 0 107.608 108.290 -0.682 0.008 0.777 C7 C12 #12 N3 1 1 8 0 110.879 108.290 2.589 0.112 0.777 C11 C12 #12 N2 1 1 8 0 112.622 108.290 4.332 0.310 0.777 C11 C12 #12 N3 1 1 8 0 111.971 108.290 3.681 0.225 0.777 N2 C12 #12 N3 8 1 8 0 104.213 110.856 -6.643 1.218 1.203 C6 N1 #13 C7 1 8 1 0 108.978 107.018 1.960 0.091 1.090 C6 N1 #13 H1 1 8 23 0 105.600 109.062 -3.462 0.205 0.763 C7 N1 #13 H1 1 8 23 0 104.606 109.062 -4.456 0.342 0.763 C1 N2 #14 C12 1 8 1 0 98.141 107.018 -8.877 2.000 1.090 C1 N2 #14 O2 1 8 6 0 107.337 102.829 4.508 0.560 1.297 C12 N2 #14 O2 1 8 6 0 107.009 102.829 4.180 0.482 1.297 C12 N3 #15 O1 1 8 6 0 103.757 102.829 0.928 0.024 1.297 C12 N3 #15 H3 1 8 23 0 106.326 109.062 -2.736 0.128 0.763 O1 N3 #15 H3 6 8 23 0 99.039 100.510 -1.471 0.041 0.861 C1 O1 #16 N3 1 6 8 0 106.039 105.422 0.617 0.014 1.629 N2 O2 #17 H2 8 6 21 0 101.253 99.409 1.844 0.061 0.832 TOTAL ANGLE STRAIN ENERGY = 10.7924 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 1 1 1 0 111.039 1.431 0.028 0.021 0.206 C6 C1 #1 C2 1 1 1 0 111.039 1.431 0.070 0.052 0.206 C2 C1 #1 N2 1 1 8 0 112.819 4.529 0.028 0.043 0.136 N2 C1 #1 C2 8 1 1 0 112.819 4.529 0.035 0.114 0.282 C2 C1 #1 O1 1 1 6 0 110.400 2.267 0.028 0.028 0.173 O1 C1 #1 C2 6 1 1 0 110.400 2.267 0.027 0.063 0.417 C6 C1 #1 N2 1 1 8 0 108.801 0.511 0.070 0.012 0.136 N2 C1 #1 C6 8 1 1 0 108.801 0.511 0.035 0.013 0.282 C6 C1 #1 O1 1 1 6 0 106.852 -1.281 0.070 -0.039 0.173 O1 C1 #1 C6 6 1 1 0 106.852 -1.281 0.027 -0.036 0.417 N2 C1 #1 O1 8 1 6 0 106.663 -5.560 0.035 -0.148 0.300 O1 C1 #1 N2 6 1 8 0 106.663 -5.560 0.027 -0.111 0.300 C1 C2 #2 C3 1 1 1 0 112.558 2.950 0.028 0.043 0.206 C3 C2 #2 C1 1 1 1 0 112.558 2.950 0.020 0.031 0.206 C1 C2 #2 H12 1 1 5 0 109.831 -0.718 0.028 -0.012 0.227 H12 C2 #2 C1 5 1 1 0 109.831 -0.718 0.005 -0.001 0.070 C1 C2 #2 H22 1 1 5 0 110.567 0.018 0.028 0.000 0.227 H22 C2 #2 C1 5 1 1 0 110.567 0.018 0.004 0.000 0.070 C3 C2 #2 H12 1 1 5 0 108.927 -1.622 0.020 -0.018 0.227 H12 C2 #2 C3 5 1 1 0 108.927 -1.622 0.005 -0.001 0.070 C3 C2 #2 H22 1 1 5 0 107.372 -3.177 0.020 -0.036 0.227 H22 C2 #2 C3 5 1 1 0 107.372 -3.177 0.004 -0.002 0.070 H12 C2 #2 H22 5 1 5 0 107.420 -1.416 0.005 -0.002 0.115 H22 C2 #2 H12 5 1 5 0 107.420 -1.416 0.004 -0.002 0.115 C2 C3 #3 C4 1 1 1 0 111.586 1.978 0.020 0.020 0.206 C4 C3 #3 C2 1 1 1 0 111.586 1.978 0.015 0.015 0.206 C2 C3 #3 H13 1 1 5 0 109.758 -0.791 0.020 -0.009 0.227 H13 C3 #3 C2 5 1 1 0 109.758 -0.791 0.004 -0.001 0.070 C2 C3 #3 H23 1 1 5 0 109.417 -1.132 0.020 -0.013 0.227 H23 C3 #3 C2 5 1 1 0 109.417 -1.132 0.003 -0.001 0.070 C4 C3 #3 H13 1 1 5 0 109.653 -0.896 0.015 -0.008 0.227 H13 C3 #3 C4 5 1 1 0 109.653 -0.896 0.004 -0.001 0.070 C4 C3 #3 H23 1 1 5 0 109.505 -1.044 0.015 -0.009 0.227 H23 C3 #3 C4 5 1 1 0 109.505 -1.044 0.003 -0.001 0.070 H13 C3 #3 H23 5 1 5 0 106.802 -2.034 0.004 -0.002 0.115 H23 C3 #3 H13 5 1 5 0 106.802 -2.034 0.003 -0.002 0.115 C3 C4 #4 C5 1 1 1 0 111.357 1.749 0.015 0.014 0.206 C5 C4 #4 C3 1 1 1 0 111.357 1.749 0.017 0.015 0.206 C3 C4 #4 H14 1 1 5 0 109.672 -0.877 0.015 -0.008 0.227 H14 C4 #4 C3 5 1 1 0 109.672 -0.877 0.004 -0.001 0.070 C3 C4 #4 H24 1 1 5 0 109.573 -0.976 0.015 -0.008 0.227 H24 C4 #4 C3 5 1 1 0 109.573 -0.976 0.003 -0.001 0.070 C5 C4 #4 H14 1 1 5 0 109.618 -0.931 0.017 -0.009 0.227 H14 C4 #4 C5 5 1 1 0 109.618 -0.931 0.004 -0.001 0.070 C5 C4 #4 H24 1 1 5 0 109.565 -0.984 0.017 -0.009 0.227 H24 C4 #4 C5 5 1 1 0 109.565 -0.984 0.003 -0.001 0.070 H14 C4 #4 H24 5 1 5 0 106.954 -1.882 0.004 -0.002 0.115 H24 C4 #4 H14 5 1 5 0 106.954 -1.882 0.003 -0.002 0.115 C4 C5 #5 C6 1 1 1 0 111.749 2.141 0.017 0.018 0.206 C6 C5 #5 C4 1 1 1 0 111.749 2.141 0.030 0.033 0.206 C4 C5 #5 H15 1 1 5 0 109.035 -1.514 0.017 -0.014 0.227 H15 C5 #5 C4 5 1 1 0 109.035 -1.514 0.004 -0.001 0.070 C4 C5 #5 H25 1 1 5 0 108.847 -1.702 0.017 -0.016 0.227 H25 C5 #5 C4 5 1 1 0 108.847 -1.702 0.005 -0.002 0.070 C6 C5 #5 H15 1 1 5 0 109.936 -0.613 0.030 -0.010 0.227 H15 C5 #5 C6 5 1 1 0 109.936 -0.613 0.004 0.000 0.070 C6 C5 #5 H25 1 1 5 0 110.465 -0.084 0.030 -0.001 0.227 H25 C5 #5 C6 5 1 1 0 110.465 -0.084 0.005 0.000 0.070 H15 C5 #5 H25 5 1 5 0 106.663 -2.173 0.004 -0.003 0.115 H25 C5 #5 H15 5 1 5 0 106.663 -2.173 0.005 -0.003 0.115 C1 C6 #6 C5 1 1 1 0 111.667 2.059 0.070 0.074 0.206 C5 C6 #6 C1 1 1 1 0 111.667 2.059 0.030 0.032 0.206 C1 C6 #6 N1 1 1 8 0 112.999 4.709 0.070 0.112 0.136 N1 C6 #6 C1 8 1 1 0 112.999 4.709 0.042 0.141 0.282 C1 C6 #6 H6 1 1 5 0 108.692 -1.857 0.070 -0.074 0.227 H6 C6 #6 C1 5 1 1 0 108.692 -1.857 0.006 -0.002 0.070 C5 C6 #6 N1 1 1 8 0 107.336 -0.954 0.030 -0.010 0.136 N1 C6 #6 C5 8 1 1 0 107.336 -0.954 0.042 -0.029 0.282 C5 C6 #6 H6 1 1 5 0 108.012 -2.537 0.030 -0.043 0.227 H6 C6 #6 C5 5 1 1 0 108.012 -2.537 0.006 -0.003 0.070 N1 C6 #6 H6 8 1 5 0 107.959 -2.338 0.042 -0.089 0.358 H6 C6 #6 N1 5 1 8 0 107.959 -2.338 0.006 -0.001 0.027 C8 C7 #7 C12 1 1 1 0 111.541 1.933 0.031 0.031 0.206 C12 C7 #7 C8 1 1 1 0 111.541 1.933 0.084 0.084 0.206 C8 C7 #7 N1 1 1 8 0 107.607 -0.683 0.031 -0.007 0.136 N1 C7 #7 C8 8 1 1 0 107.607 -0.683 0.043 -0.021 0.282 C8 C7 #7 H7 1 1 5 0 107.874 -2.675 0.031 -0.047 0.227 H7 C7 #7 C8 5 1 1 0 107.874 -2.675 0.007 -0.003 0.070 C12 C7 #7 N1 1 1 8 0 114.049 5.759 0.084 0.166 0.136 N1 C7 #7 C12 8 1 1 0 114.049 5.759 0.043 0.175 0.282 C12 C7 #7 H7 1 1 5 0 108.281 -2.268 0.084 -0.109 0.227 H7 C7 #7 C12 5 1 1 0 108.281 -2.268 0.007 -0.003 0.070 N1 C7 #7 H7 8 1 5 0 107.242 -3.055 0.043 -0.118 0.358 H7 C7 #7 N1 5 1 8 0 107.242 -3.055 0.007 -0.001 0.027 C7 C8 #8 C9 1 1 1 0 111.856 2.248 0.031 0.036 0.206 C9 C8 #8 C7 1 1 1 0 111.856 2.248 0.017 0.020 0.206 C7 C8 #8 H18 1 1 5 0 110.475 -0.074 0.031 -0.001 0.227 H18 C8 #8 C7 5 1 1 0 110.475 -0.074 0.005 0.000 0.070 C7 C8 #8 H28 1 1 5 0 109.915 -0.634 0.031 -0.011 0.227 H28 C8 #8 C7 5 1 1 0 109.915 -0.634 0.004 0.000 0.070 C9 C8 #8 H18 1 1 5 0 108.948 -1.601 0.017 -0.016 0.227 H18 C8 #8 C9 5 1 1 0 108.948 -1.601 0.005 -0.001 0.070 C9 C8 #8 H28 1 1 5 0 108.877 -1.672 0.017 -0.016 0.227 H28 C8 #8 C9 5 1 1 0 108.877 -1.672 0.004 -0.001 0.070 H18 C8 #8 H28 5 1 5 0 106.615 -2.221 0.005 -0.003 0.115 H28 C8 #8 H18 5 1 5 0 106.615 -2.221 0.004 -0.003 0.115 C8 C9 #9 C10 1 1 1 0 111.735 2.127 0.017 0.019 0.206 C10 C9 #9 C8 1 1 1 0 111.735 2.127 0.016 0.017 0.206 C8 C9 #9 H19 1 1 5 0 109.446 -1.103 0.017 -0.011 0.227 H19 C9 #9 C8 5 1 1 0 109.446 -1.103 0.004 -0.001 0.070 C8 C9 #9 H29 1 1 5 0 109.580 -0.969 0.017 -0.010 0.227 H29 C9 #9 C8 5 1 1 0 109.580 -0.969 0.003 -0.001 0.070 C10 C9 #9 H19 1 1 5 0 109.511 -1.038 0.016 -0.009 0.227 H19 C9 #9 C10 5 1 1 0 109.511 -1.038 0.004 -0.001 0.070 C10 C9 #9 H29 1 1 5 0 109.579 -0.970 0.016 -0.009 0.227 H29 C9 #9 C10 5 1 1 0 109.579 -0.970 0.003 -0.001 0.070 H19 C9 #9 H29 5 1 5 0 106.867 -1.969 0.004 -0.002 0.115 H29 C9 #9 H19 5 1 5 0 106.867 -1.969 0.003 -0.002 0.115 C9 C10 #10 C11 1 1 1 0 111.471 1.863 0.016 0.015 0.206 C11 C10 #10 C9 1 1 1 0 111.471 1.863 0.020 0.019 0.206 C9 C10 #10 H110 1 1 5 0 109.742 -0.807 0.016 -0.007 0.227 H110 C10 #10 C9 5 1 1 0 109.742 -0.807 0.004 -0.001 0.070 C9 C10 #10 H210 1 1 5 0 109.384 -1.165 0.016 -0.010 0.227 H210 C10 #10 C9 5 1 1 0 109.384 -1.165 0.003 -0.001 0.070 C11 C10 #10 H110 1 1 5 0 109.997 -0.552 0.020 -0.006 0.227 H110 C10 #10 C11 5 1 1 0 109.997 -0.552 0.004 0.000 0.070 C11 C10 #10 H210 1 1 5 0 109.389 -1.160 0.020 -0.013 0.227 H210 C10 #10 C11 5 1 1 0 109.389 -1.160 0.003 -0.001 0.070 H110 C10 #10 H210 5 1 5 0 106.740 -2.096 0.004 -0.002 0.115 H210 C10 #10 H110 5 1 5 0 106.740 -2.096 0.003 -0.002 0.115 C10 C11 #11 C12 1 1 1 0 112.837 3.229 0.020 0.033 0.206 C12 C11 #11 C10 1 1 1 0 112.837 3.229 0.033 0.056 0.206 C10 C11 #11 H111 1 1 5 0 108.702 -1.847 0.020 -0.021 0.227 H111 C11 #11 C10 5 1 1 0 108.702 -1.847 0.005 -0.002 0.070 C10 C11 #11 H211 1 1 5 0 108.392 -2.157 0.020 -0.024 0.227 H211 C11 #11 C10 5 1 1 0 108.392 -2.157 0.004 -0.002 0.070 C12 C11 #11 H111 1 1 5 0 109.366 -1.183 0.033 -0.023 0.227 H111 C11 #11 C12 5 1 1 0 109.366 -1.183 0.005 -0.001 0.070 C12 C11 #11 H211 1 1 5 0 111.109 0.560 0.033 0.011 0.227 H211 C11 #11 C12 5 1 1 0 111.109 0.560 0.004 0.000 0.070 H111 C11 #11 H211 5 1 5 0 106.194 -2.642 0.005 -0.004 0.115 H211 C11 #11 H111 5 1 5 0 106.194 -2.642 0.004 -0.003 0.115 C7 C12 #12 C11 1 1 1 0 109.392 -0.216 0.084 -0.009 0.206 C11 C12 #12 C7 1 1 1 0 109.392 -0.216 0.033 -0.004 0.206 C7 C12 #12 N2 1 1 8 0 107.608 -0.682 0.084 -0.020 0.136 N2 C12 #12 C7 8 1 1 0 107.608 -0.682 0.031 -0.015 0.282 C7 C12 #12 N3 1 1 8 0 110.879 2.589 0.084 0.075 0.136 N3 C12 #12 C7 8 1 1 0 110.879 2.589 0.032 0.058 0.282 C11 C12 #12 N2 1 1 8 0 112.622 4.332 0.033 0.049 0.136 N2 C12 #12 C11 8 1 1 0 112.622 4.332 0.031 0.096 0.282 C11 C12 #12 N3 1 1 8 0 111.971 3.681 0.033 0.042 0.136 N3 C12 #12 C11 8 1 1 0 111.971 3.681 0.032 0.082 0.282 N2 C12 #12 N3 8 1 8 0 104.213 -6.643 0.031 -0.157 0.300 N3 C12 #12 N2 8 1 8 0 104.213 -6.643 0.032 -0.158 0.300 C6 N1 #13 C7 1 8 1 0 108.978 1.960 0.042 0.065 0.312 C7 N1 #13 C6 1 8 1 0 108.978 1.960 0.043 0.066 0.312 C6 N1 #13 H1 1 8 23 0 105.600 -3.462 0.042 -0.114 0.309 H1 N1 #13 C6 23 8 1 0 105.600 -3.462 0.008 -0.009 0.135 C7 N1 #13 H1 1 8 23 0 104.606 -4.456 0.043 -0.148 0.309 H1 N1 #13 C7 23 8 1 0 104.606 -4.456 0.008 -0.012 0.135 C1 N2 #14 C12 1 8 1 0 98.141 -8.877 0.035 -0.246 0.312 C12 N2 #14 C1 1 8 1 0 98.141 -8.877 0.031 -0.218 0.312 C1 N2 #14 O2 1 8 6 0 107.337 4.508 0.035 0.085 0.212 O2 N2 #14 C1 6 8 1 0 107.337 4.508 0.016 0.063 0.354 C12 N2 #14 O2 1 8 6 0 107.009 4.180 0.031 0.070 0.212 O2 N2 #14 C12 6 8 1 0 107.009 4.180 0.016 0.058 0.354 C12 N3 #15 O1 1 8 6 0 103.757 0.928 0.032 0.016 0.212 O1 N3 #15 C12 6 8 1 0 103.757 0.928 0.033 0.027 0.354 C12 N3 #15 H3 1 8 23 0 106.326 -2.736 0.032 -0.067 0.309 H3 N3 #15 C12 23 8 1 0 106.326 -2.736 0.002 -0.002 0.135 O1 N3 #15 H3 6 8 23 0 99.039 -1.471 0.033 -0.051 0.418 H3 N3 #15 O1 23 8 6 0 99.039 -1.471 0.002 0.000 0.020 C1 O1 #16 N3 1 6 8 0 106.039 0.617 0.027 0.012 0.300 N3 O1 #16 C1 8 6 1 0 106.039 0.617 0.033 0.015 0.300 N2 O2 #17 H2 8 6 21 0 101.253 1.844 0.016 0.022 0.304 H2 O2 #17 N2 21 6 8 0 101.253 1.844 0.004 0.001 0.055 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0744 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C6 N1 C7 H1 #36 1 8 1 23 63.341 0.000 0.000 C6 N1 H1 C7 #7 1 8 23 1 -61.335 0.000 0.000 C7 N1 H1 C6 #6 1 8 23 1 60.849 0.000 0.000 C1 N2 C12 O2 #17 1 8 1 6 -63.212 0.000 0.000 C1 N2 O2 C12 #12 1 8 6 1 67.781 0.000 0.000 C12 N2 O2 C1 #1 1 8 6 1 -67.534 0.000 0.000 C12 N3 O1 H3 #37 1 8 6 23 -68.680 0.000 0.000 C12 N3 H3 O1 #16 1 8 23 6 70.538 0.000 0.000 O1 N3 H3 C12 #12 6 8 23 1 -66.380 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 1 1 1 1 0 55.232 0.546 0.103 0.681 0.332 C1 C2 #2 C3 #3 H13 1 1 1 5 0 -66.533 -0.076 0.639 -0.630 0.264 C1 C2 #2 C3 #3 H23 1 1 1 5 0 176.577 0.000 0.639 -0.630 0.264 C1 C6 #6 C5 #5 C4 1 1 1 1 0 -53.516 0.532 0.103 0.681 0.332 C1 C6 #6 C5 #5 H15 1 1 1 5 0 -174.729 0.001 0.639 -0.630 0.264 C1 C6 #6 C5 #5 H25 1 1 1 5 0 67.824 -0.089 0.639 -0.630 0.264 C1 C6 #6 N1 #13 C7 1 1 8 1 0 43.714 0.044 -0.439 0.786 0.272 C1 C6 #6 N1 #13 H1 1 1 8 23 0 -68.180 -0.003 -0.428 0.323 0.280 C1 N2 #14 C12 #12 C7 1 8 1 1 0 -72.806 0.462 -0.439 0.786 0.272 C1 N2 #14 C12 #12 C11 1 8 1 1 0 166.554 0.069 -0.439 0.786 0.272 C1 N2 #14 C12 #12 N3 1 8 1 8 5 44.976 0.044 0.000 0.000 0.297 C1 N2 #14 O2 #17 H2 1 8 6 21 0 128.391 -0.670 0.261 -0.330 -0.542 C1 O1 #16 N3 #15 C12 1 6 8 1 5 7.564 0.263 0.000 0.000 0.274 C1 O1 #16 N3 #15 H3 1 6 8 23 0 -101.826 -1.091 0.900 -1.100 -0.500 C2 C1 #1 C6 #6 C5 1 1 1 1 0 51.026 0.513 0.103 0.681 0.332 C2 C1 #1 C6 #6 N1 1 1 1 8 0 172.154 0.037 -1.420 -0.092 1.101 C2 C1 #1 C6 #6 H6 1 1 1 5 0 -68.030 -0.091 0.639 -0.630 0.264 C2 C1 #1 N2 #14 C12 1 1 8 1 0 -162.057 0.120 -0.439 0.786 0.272 C2 C1 #1 N2 #14 O2 1 1 8 6 0 -51.312 -0.211 -0.608 0.339 1.496 C2 C1 #1 O1 #16 N3 1 1 6 8 0 144.080 0.131 0.000 0.000 0.200 C2 C3 #3 C4 #4 C5 1 1 1 1 0 -56.761 0.559 0.103 0.681 0.332 C2 C3 #3 C4 #4 H14 1 1 1 5 0 64.748 -0.055 0.639 -0.630 0.264 C2 C3 #3 C4 #4 H24 1 1 1 5 0 -178.137 0.000 0.639 -0.630 0.264 C3 C2 #2 C1 #1 C6 1 1 1 1 0 -51.928 0.520 0.103 0.681 0.332 C3 C2 #2 C1 #1 N2 1 1 1 8 0 -174.371 0.019 -1.420 -0.092 1.101 C3 C2 #2 C1 #1 O1 1 1 1 6 0 66.395 1.007 -0.688 1.757 0.477 C3 C4 #4 C5 #5 C6 1 1 1 1 0 56.398 0.555 0.103 0.681 0.332 C3 C4 #4 C5 #5 H15 1 1 1 5 0 178.132 0.000 0.639 -0.630 0.264 C3 C4 #4 C5 #5 H25 1 1 1 5 0 -65.873 -0.068 0.639 -0.630 0.264 C4 C3 #3 C2 #2 H12 1 1 1 5 0 -66.827 -0.079 0.639 -0.630 0.264 C4 C3 #3 C2 #2 H22 1 1 1 5 0 177.140 0.000 0.639 -0.630 0.264 C4 C5 #5 C6 #6 N1 1 1 1 8 0 -177.880 0.003 -1.420 -0.092 1.101 C4 C5 #5 C6 #6 H6 1 1 1 5 0 65.942 -0.069 0.639 -0.630 0.264 C5 C4 #4 C3 #3 H13 1 1 1 5 0 65.064 -0.059 0.639 -0.630 0.264 C5 C4 #4 C3 #3 H23 1 1 1 5 0 -178.055 0.000 0.639 -0.630 0.264 C5 C6 #6 C1 #1 N2 1 1 1 8 0 175.770 0.011 -1.420 -0.092 1.101 C5 C6 #6 C1 #1 O1 1 1 1 6 0 -69.420 1.103 -0.688 1.757 0.477 C5 C6 #6 N1 #13 C7 1 1 8 1 0 167.264 0.062 -0.439 0.786 0.272 C5 C6 #6 N1 #13 H1 1 1 8 23 0 55.371 -0.113 -0.428 0.323 0.280 C6 C1 #1 C2 #2 H12 1 1 1 5 0 69.619 -0.106 0.639 -0.630 0.264 C6 C1 #1 C2 #2 H22 1 1 1 5 0 -172.007 0.002 0.639 -0.630 0.264 C6 C1 #1 N2 #14 C12 1 1 8 1 0 74.254 0.485 -0.439 0.786 0.272 C6 C1 #1 N2 #14 O2 1 1 8 6 0 -175.001 0.027 -0.608 0.339 1.496 C6 C1 #1 O1 #16 N3 1 1 6 8 0 -95.066 0.126 0.000 0.000 0.200 C6 C5 #5 C4 #4 H14 1 1 1 5 0 -65.142 -0.060 0.639 -0.630 0.264 C6 C5 #5 C4 #4 H24 1 1 1 5 0 177.779 0.000 0.639 -0.630 0.264 C6 N1 #13 C7 #7 C8 1 8 1 1 0 -168.154 0.054 -0.439 0.786 0.272 C6 N1 #13 C7 #7 C12 1 8 1 1 0 -43.860 0.045 -0.439 0.786 0.272 C6 N1 #13 C7 #7 H7 1 8 1 5 0 76.018 -0.025 0.393 -0.385 0.562 C7 C8 #8 C9 #9 C10 1 1 1 1 0 -55.502 0.548 0.103 0.681 0.332 C7 C8 #8 C9 #9 H19 1 1 1 5 0 65.967 -0.069 0.639 -0.630 0.264 C7 C8 #8 C9 #9 H29 1 1 1 5 0 -177.150 0.000 0.639 -0.630 0.264 C7 C12 #12 C11 #11 C10 1 1 1 1 0 53.944 0.535 0.103 0.681 0.332 C7 C12 #12 C11 #11 H111 1 1 1 5 0 -67.173 -0.083 0.639 -0.630 0.264 C7 C12 #12 C11 #11 H211 1 1 1 5 0 175.918 0.001 0.639 -0.630 0.264 C7 C12 #12 N2 #14 O2 1 1 8 6 0 176.183 0.016 -0.608 0.339 1.496 C7 C12 #12 N3 #15 O1 1 1 8 6 0 81.920 0.426 -0.608 0.339 1.496 C7 C12 #12 N3 #15 H3 1 1 8 23 0 -174.178 0.009 -0.428 0.323 0.280 C7 N1 #13 C6 #6 H6 1 8 1 5 0 -76.523 -0.023 0.393 -0.385 0.562 C8 C7 #7 C12 #12 C11 1 1 1 1 0 -52.787 0.526 0.103 0.681 0.332 C8 C7 #7 C12 #12 N2 1 1 1 8 0 -175.440 0.013 -1.420 -0.092 1.101 C8 C7 #7 C12 #12 N3 1 1 1 8 0 71.184 -0.930 -1.420 -0.092 1.101 C8 C7 #7 N1 #13 H1 1 1 8 23 0 -55.604 -0.111 -0.428 0.323 0.280 C8 C9 #9 C10 #10 C11 1 1 1 1 0 55.728 0.550 0.103 0.681 0.332 C8 C9 #9 C10 #10 H110 1 1 1 5 0 -66.385 -0.074 0.639 -0.630 0.264 C8 C9 #9 C10 #10 H210 1 1 1 5 0 176.829 0.000 0.639 -0.630 0.264 C9 C8 #8 C7 #7 C12 1 1 1 1 0 54.239 0.538 0.103 0.681 0.332 C9 C8 #8 C7 #7 N1 1 1 1 8 0 -179.964 0.000 -1.420 -0.092 1.101 C9 C8 #8 C7 #7 H7 1 1 1 5 0 -64.554 -0.053 0.639 -0.630 0.264 C9 C10 #10 C11 #11 C12 1 1 1 1 0 -56.205 0.554 0.103 0.681 0.332 C9 C10 #10 C11 #11 H111 1 1 1 5 0 65.290 -0.062 0.639 -0.630 0.264 C9 C10 #10 C11 #11 H211 1 1 1 5 0 -179.697 0.000 0.639 -0.630 0.264 C10 C9 #9 C8 #8 H18 1 1 1 5 0 66.922 -0.080 0.639 -0.630 0.264 C10 C9 #9 C8 #8 H28 1 1 1 5 0 -177.172 0.000 0.639 -0.630 0.264 C10 C11 #11 C12 #12 N2 1 1 1 8 0 173.555 0.025 -1.420 -0.092 1.101 C10 C11 #11 C12 #12 N3 1 1 1 8 0 -69.384 -0.975 -1.420 -0.092 1.101 C11 C10 #10 C9 #9 H19 1 1 1 5 0 -65.705 -0.067 0.639 -0.630 0.264 C11 C10 #10 C9 #9 H29 1 1 1 5 0 177.375 0.000 0.639 -0.630 0.264 C11 C12 #12 C7 #7 N1 1 1 1 8 0 -174.946 0.016 -1.420 -0.092 1.101 C11 C12 #12 C7 #7 H7 1 1 1 5 0 65.762 -0.067 0.639 -0.630 0.264 C11 C12 #12 N2 #14 O2 1 1 8 6 0 55.543 -0.225 -0.608 0.339 1.496 C11 C12 #12 N3 #15 O1 1 1 8 6 0 -155.595 0.563 -0.608 0.339 1.496 C11 C12 #12 N3 #15 H3 1 1 8 23 0 -51.693 -0.135 -0.428 0.323 0.280 C12 C7 #7 C8 #8 H18 1 1 1 5 0 -67.310 -0.084 0.639 -0.630 0.264 C12 C7 #7 C8 #8 H28 1 1 1 5 0 175.309 0.001 0.639 -0.630 0.264 C12 C7 #7 N1 #13 H1 1 1 8 23 0 68.690 0.003 -0.428 0.323 0.280 C12 C11 #11 C10 #10 H110 1 1 1 5 0 65.760 -0.067 0.639 -0.630 0.264 C12 C11 #11 C10 #10 H210 1 1 1 5 0 -177.303 0.000 0.639 -0.630 0.264 C12 N2 #14 C1 #1 O1 1 8 1 6 5 -40.679 0.070 0.000 0.000 0.297 C12 N2 #14 O2 #17 H2 1 8 6 21 0 -127.095 -0.682 0.261 -0.330 -0.542 N1 C6 #6 C1 #1 N2 8 1 1 8 0 -63.103 1.429 1.055 0.834 0.000 N1 C6 #6 C1 #1 O1 8 1 1 6 0 51.707 0.014 0.000 0.000 0.300 N1 C6 #6 C5 #5 H15 8 1 1 5 0 60.908 -1.496 -0.744 -1.235 0.337 N1 C6 #6 C5 #5 H25 8 1 1 5 0 -56.540 -1.434 -0.744 -1.235 0.337 N1 C7 #7 C8 #8 H18 8 1 1 5 0 58.487 -1.464 -0.744 -1.235 0.337 N1 C7 #7 C8 #8 H28 8 1 1 5 0 -58.894 -1.469 -0.744 -1.235 0.337 N1 C7 #7 C12 #12 N2 8 1 1 8 0 62.402 1.427 1.055 0.834 0.000 N1 C7 #7 C12 #12 N3 8 1 1 8 0 -50.974 1.363 1.055 0.834 0.000 N2 C1 #1 C2 #2 H12 8 1 1 5 0 -52.825 -1.369 -0.744 -1.235 0.337 N2 C1 #1 C2 #2 H22 8 1 1 5 0 65.549 -1.542 -0.744 -1.235 0.337 N2 C1 #1 C6 #6 H6 8 1 1 5 0 56.713 -1.437 -0.744 -1.235 0.337 N2 C1 #1 O1 #16 N3 8 1 6 8 5 21.176 0.263 0.000 -0.200 0.400 N2 C12 #12 C7 #7 H7 8 1 1 5 0 -56.891 -1.439 -0.744 -1.235 0.337 N2 C12 #12 C11 #11 H111 8 1 1 5 0 52.438 -1.362 -0.744 -1.235 0.337 N2 C12 #12 C11 #11 H211 8 1 1 5 0 -64.471 -1.533 -0.744 -1.235 0.337 N2 C12 #12 N3 #15 O1 8 1 8 6 5 -33.586 0.121 0.000 0.000 0.297 N2 C12 #12 N3 #15 H3 8 1 8 23 0 70.316 -0.230 0.000 -0.300 0.500 N3 C12 #12 C7 #7 H7 8 1 1 5 0 -170.267 -0.019 -0.744 -1.235 0.337 N3 C12 #12 C11 #11 H111 8 1 1 5 0 169.499 -0.022 -0.744 -1.235 0.337 N3 C12 #12 C11 #11 H211 8 1 1 5 0 52.591 -1.365 -0.744 -1.235 0.337 N3 C12 #12 N2 #14 O2 8 1 8 6 0 -66.035 -0.238 0.000 -0.300 0.500 O1 C1 #1 C2 #2 H12 6 1 1 5 0 -172.059 0.029 -0.654 1.072 0.279 O1 C1 #1 C2 #2 H22 6 1 1 5 0 -53.685 0.183 -0.654 1.072 0.279 O1 C1 #1 C6 #6 H6 6 1 1 5 0 171.524 0.033 -0.654 1.072 0.279 O1 C1 #1 N2 #14 O2 6 1 8 6 0 70.066 -0.231 0.000 -0.300 0.500 H12 C2 #2 C3 #3 H13 5 1 1 5 0 171.408 -0.014 0.284 -1.386 0.314 H12 C2 #2 C3 #3 H23 5 1 1 5 0 54.518 -0.688 0.284 -1.386 0.314 H22 C2 #2 C3 #3 H13 5 1 1 5 0 55.375 -0.711 0.284 -1.386 0.314 H22 C2 #2 C3 #3 H23 5 1 1 5 0 -61.515 -0.861 0.284 -1.386 0.314 H13 C3 #3 C4 #4 H14 5 1 1 5 0 -173.427 -0.008 0.284 -1.386 0.314 H13 C3 #3 C4 #4 H24 5 1 1 5 0 -56.312 -0.736 0.284 -1.386 0.314 H23 C3 #3 C4 #4 H14 5 1 1 5 0 -56.547 -0.742 0.284 -1.386 0.314 H23 C3 #3 C4 #4 H24 5 1 1 5 0 60.569 -0.839 0.284 -1.386 0.314 H14 C4 #4 C5 #5 H15 5 1 1 5 0 56.592 -0.743 0.284 -1.386 0.314 H14 C4 #4 C5 #5 H25 5 1 1 5 0 172.586 -0.010 0.284 -1.386 0.314 H24 C4 #4 C5 #5 H15 5 1 1 5 0 -60.487 -0.838 0.284 -1.386 0.314 H24 C4 #4 C5 #5 H25 5 1 1 5 0 55.507 -0.715 0.284 -1.386 0.314 H15 C5 #5 C6 #6 H6 5 1 1 5 0 -55.270 -0.708 0.284 -1.386 0.314 H25 C5 #5 C6 #6 H6 5 1 1 5 0 -172.718 -0.010 0.284 -1.386 0.314 H6 C6 #6 N1 #13 H1 5 1 8 23 0 171.583 0.007 -0.152 -0.440 0.357 H7 C7 #7 C8 #8 H18 5 1 1 5 0 173.898 -0.007 0.284 -1.386 0.314 H7 C7 #7 C8 #8 H28 5 1 1 5 0 56.517 -0.741 0.284 -1.386 0.314 H7 C7 #7 N1 #13 H1 5 1 8 23 0 -171.431 0.007 -0.152 -0.440 0.357 H18 C8 #8 C9 #9 H19 5 1 1 5 0 -171.608 -0.013 0.284 -1.386 0.314 H18 C8 #8 C9 #9 H29 5 1 1 5 0 -54.725 -0.694 0.284 -1.386 0.314 H28 C8 #8 C9 #9 H19 5 1 1 5 0 -55.703 -0.720 0.284 -1.386 0.314 H28 C8 #8 C9 #9 H29 5 1 1 5 0 61.180 -0.853 0.284 -1.386 0.314 H19 C9 #9 C10 #10 H110 5 1 1 5 0 172.183 -0.011 0.284 -1.386 0.314 H19 C9 #9 C10 #10 H210 5 1 1 5 0 55.397 -0.712 0.284 -1.386 0.314 H29 C9 #9 C10 #10 H110 5 1 1 5 0 55.263 -0.708 0.284 -1.386 0.314 H29 C9 #9 C10 #10 H210 5 1 1 5 0 -61.523 -0.861 0.284 -1.386 0.314 H110 C10 #10 C11 #11 H111 5 1 1 5 0 -172.746 -0.010 0.284 -1.386 0.314 H110 C10 #10 C11 #11 H211 5 1 1 5 0 -57.732 -0.772 0.284 -1.386 0.314 H210 C10 #10 C11 #11 H111 5 1 1 5 0 -55.809 -0.723 0.284 -1.386 0.314 H210 C10 #10 C11 #11 H211 5 1 1 5 0 59.205 -0.808 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -21.9499 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 147.272 29.789 76.282 -46.493 118.835 -1.351 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.983 0.925 1.745 -0.820 0.000 3.938 0.068 C5 #5 C2 #2 2.966 1.000 1.850 -0.851 0.000 3.938 0.068 C6 #6 C3 #3 2.971 0.976 1.817 -0.841 0.000 3.938 0.068 C7 #7 C1 #1 2.807 1.964 3.174 -1.210 12.947 3.938 0.068 C7 #7 C2 #2 4.299 -0.055 0.022 -0.076 0.000 3.938 0.068 C7 #7 C5 #5 3.760 -0.062 0.122 -0.183 0.000 3.938 0.068 C8 #8 C1 #1 4.178 -0.060 0.032 -0.092 0.000 3.938 0.068 C8 #8 C6 #6 3.765 -0.062 0.120 -0.182 0.000 3.938 0.068 C10 #10 C7 #7 2.973 0.965 1.802 -0.836 0.000 3.938 0.068 C11 #11 C1 #1 3.672 -0.051 0.163 -0.214 0.000 3.938 0.068 C11 #11 C6 #6 4.316 -0.054 0.021 -0.074 0.000 3.938 0.068 C11 #11 C8 #8 2.961 1.019 1.877 -0.858 0.000 3.938 0.068 C12 #12 C2 #2 3.656 -0.048 0.173 -0.220 0.000 3.938 0.068 C12 #12 C5 #5 4.201 -0.059 0.029 -0.089 0.000 3.938 0.068 C12 #12 C6 #6 2.838 1.726 2.852 -1.126 12.572 3.938 0.068 C12 #12 C9 #9 2.998 0.861 1.654 -0.793 0.000 3.938 0.068 N1 #13 C2 #2 3.900 -0.069 0.092 -0.161 0.000 3.984 0.070 N1 #13 C3 #3 4.321 -0.058 0.024 -0.082 0.000 3.984 0.070 N1 #13 C4 #4 3.816 -0.064 0.121 -0.185 0.000 3.984 0.070 N1 #13 C9 #9 3.822 -0.065 0.118 -0.183 0.000 3.984 0.070 N1 #13 C10 #10 4.344 -0.056 0.023 -0.079 0.000 3.984 0.070 N1 #13 C11 #11 3.910 -0.069 0.089 -0.158 0.000 3.984 0.070 N2 #14 C3 #3 3.873 -0.068 0.100 -0.168 0.000 3.984 0.070 N2 #14 C4 #4 4.328 -0.057 0.024 -0.081 0.000 3.984 0.070 N2 #14 C5 #5 3.863 -0.067 0.103 -0.171 0.000 3.984 0.070 N2 #14 C8 #8 3.856 -0.067 0.106 -0.173 0.000 3.984 0.070 N2 #14 C9 #9 4.328 -0.057 0.024 -0.081 0.000 3.984 0.070 N2 #14 C10 #10 3.873 -0.068 0.100 -0.168 0.000 3.984 0.070 N2 #14 N1 #13 3.015 1.154 2.096 -0.942 46.802 4.028 0.072 N3 #15 C2 #2 3.625 -0.031 0.228 -0.259 0.000 3.984 0.070 N3 #15 C3 #3 4.467 -0.050 0.016 -0.066 0.000 3.984 0.070 N3 #15 C5 #5 4.122 -0.067 0.045 -0.112 0.000 3.984 0.070 N3 #15 C6 #6 3.168 0.461 1.079 -0.618 -15.255 3.984 0.070 N3 #15 C8 #8 3.147 0.514 1.159 -0.645 0.000 3.984 0.070 N3 #15 C9 #9 3.724 -0.053 0.164 -0.217 0.000 3.984 0.070 N3 #15 C10 #10 3.121 0.585 1.265 -0.680 0.000 3.984 0.070 N3 #15 N1 #13 2.975 1.370 2.396 -1.026 54.093 4.028 0.072 O1 #16 C3 #3 3.031 0.371 0.931 -0.560 0.000 3.771 0.068 O1 #16 C4 #4 3.612 -0.063 0.117 -0.180 0.000 3.771 0.068 O1 #16 C5 #5 3.023 0.388 0.958 -0.570 0.000 3.771 0.068 O1 #16 C7 #7 3.076 0.283 0.794 -0.511 -3.873 3.771 0.068 O1 #16 C8 #8 4.045 -0.058 0.027 -0.086 0.000 3.771 0.068 O1 #16 C11 #11 3.699 -0.067 0.087 -0.154 0.000 3.771 0.068 O1 #16 N1 #13 2.847 1.193 2.127 -0.934 13.929 3.827 0.069 O2 #17 C2 #2 2.798 1.213 2.150 -0.937 0.000 3.771 0.068 O2 #17 C3 #3 4.258 -0.047 0.014 -0.061 0.000 3.771 0.068 O2 #17 C6 #6 3.777 -0.068 0.067 -0.134 -5.271 3.771 0.068 O2 #17 C7 #7 3.773 -0.068 0.067 -0.135 -5.276 3.771 0.068 O2 #17 C10 #10 4.280 -0.046 0.013 -0.059 0.000 3.771 0.068 O2 #17 C11 #11 2.829 1.055 1.928 -0.874 0.000 3.771 0.068 O2 #17 N1 #13 4.381 -0.045 0.012 -0.057 20.235 3.827 0.069 O2 #17 N3 #15 2.751 1.805 2.966 -1.161 19.471 3.827 0.069 O2 #17 O1 #16 2.831 0.497 1.169 -0.672 4.668 3.558 0.076 H12 #18 C4 #4 2.811 0.246 0.525 -0.279 0.000 3.599 0.028 H12 #18 C5 #5 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028 H12 #18 C6 #6 2.881 0.165 0.403 -0.238 0.000 3.599 0.028 H12 #18 N2 #14 2.722 0.494 0.876 -0.382 0.000 3.667 0.028 H12 #18 O1 #16 3.389 -0.035 0.028 -0.062 0.000 3.325 0.035 H12 #18 O2 #17 3.049 -0.020 0.105 -0.124 0.000 3.325 0.035 H22 #19 C4 #4 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H22 #19 C6 #6 3.523 -0.028 0.037 -0.065 0.000 3.599 0.028 H22 #19 N2 #14 2.830 0.292 0.589 -0.298 0.000 3.667 0.028 H22 #19 N3 #15 3.721 -0.027 0.023 -0.050 0.000 3.667 0.028 H22 #19 O1 #16 2.669 0.198 0.492 -0.294 0.000 3.325 0.035 H22 #19 O2 #17 2.517 0.486 0.915 -0.429 0.000 3.325 0.035 H13 #20 C1 #1 2.846 0.202 0.459 -0.257 0.000 3.599 0.028 H13 #20 C5 #5 2.799 0.263 0.549 -0.287 0.000 3.599 0.028 H13 #20 C6 #6 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028 H13 #20 O1 #16 2.769 0.095 0.327 -0.232 0.000 3.325 0.035 H13 #20 H12 #18 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H13 #20 H22 #19 2.427 0.087 0.247 -0.160 0.000 2.970 0.022 H23 #21 C1 #1 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H23 #21 C5 #5 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028 H23 #21 H12 #18 2.440 0.077 0.232 -0.155 0.000 2.970 0.022 H23 #21 H22 #19 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H14 #22 C1 #1 3.380 -0.023 0.062 -0.085 0.000 3.599 0.028 H14 #22 C2 #2 2.803 0.257 0.541 -0.284 0.000 3.599 0.028 H14 #22 C6 #6 2.816 0.239 0.515 -0.275 0.000 3.599 0.028 H14 #22 H12 #18 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022 H14 #22 H13 #20 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H14 #22 H23 #21 2.461 0.065 0.211 -0.146 0.000 2.970 0.022 H24 #23 C2 #2 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H24 #23 C6 #6 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H24 #23 H13 #20 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H24 #23 H23 #21 2.485 0.052 0.189 -0.137 0.000 2.970 0.022 H15 #24 C1 #1 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028 H15 #24 C3 #3 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H15 #24 N1 #13 2.687 0.580 0.994 -0.414 0.000 3.667 0.028 H15 #24 H14 #22 2.455 0.068 0.217 -0.149 0.000 2.970 0.022 H15 #24 H24 #23 2.479 0.055 0.194 -0.140 0.000 2.970 0.022 H25 #25 C1 #1 2.888 0.158 0.392 -0.234 0.000 3.599 0.028 H25 #25 C2 #2 3.387 -0.023 0.060 -0.083 0.000 3.599 0.028 H25 #25 C3 #3 2.795 0.269 0.558 -0.289 0.000 3.599 0.028 H25 #25 N1 #13 2.660 0.656 1.098 -0.442 0.000 3.667 0.028 H25 #25 N3 #15 3.881 -0.025 0.013 -0.038 0.000 3.667 0.028 H25 #25 O1 #16 2.775 0.090 0.318 -0.229 0.000 3.325 0.035 H25 #25 H13 #20 2.630 0.002 0.098 -0.095 0.000 2.970 0.022 H25 #25 H14 #22 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H25 #25 H24 #23 2.445 0.075 0.227 -0.153 0.000 2.970 0.022 H6 #26 C2 #2 2.860 0.187 0.436 -0.249 0.000 3.599 0.028 H6 #26 C3 #3 3.387 -0.023 0.060 -0.084 0.000 3.599 0.028 H6 #26 C4 #4 2.803 0.257 0.541 -0.284 0.000 3.599 0.028 H6 #26 C7 #7 2.788 0.278 0.572 -0.294 0.000 3.599 0.028 H6 #26 C12 #12 3.312 -0.017 0.080 -0.096 0.000 3.599 0.028 H6 #26 N2 #14 2.694 0.561 0.968 -0.407 0.000 3.667 0.028 H6 #26 O1 #16 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035 H6 #26 H12 #18 2.740 -0.014 0.059 -0.073 0.000 2.970 0.022 H6 #26 H14 #22 2.639 0.001 0.094 -0.093 0.000 2.970 0.022 H6 #26 H15 #24 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H6 #26 H25 #25 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H7 #27 C1 #1 3.274 -0.012 0.092 -0.104 0.000 3.599 0.028 H7 #27 C6 #6 2.774 0.300 0.603 -0.303 0.000 3.599 0.028 H7 #27 C9 #9 2.793 0.272 0.562 -0.291 0.000 3.599 0.028 H7 #27 C10 #10 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028 H7 #27 C11 #11 2.821 0.234 0.506 -0.273 0.000 3.599 0.028 H7 #27 N2 #14 2.677 0.607 1.032 -0.425 0.000 3.667 0.028 H7 #27 N3 #15 3.455 -0.023 0.059 -0.082 0.000 3.667 0.028 H7 #27 H6 #26 2.684 -0.007 0.076 -0.084 0.000 2.970 0.022 H18 #28 C10 #10 2.813 0.244 0.521 -0.278 0.000 3.599 0.028 H18 #28 C11 #11 3.393 -0.023 0.059 -0.083 0.000 3.599 0.028 H18 #28 C12 #12 2.892 0.154 0.386 -0.232 0.000 3.599 0.028 H18 #28 N1 #13 2.682 0.593 1.012 -0.419 0.000 3.667 0.028 H18 #28 N3 #15 2.896 0.205 0.462 -0.257 0.000 3.667 0.028 H18 #28 H7 #27 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H28 #29 C10 #10 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028 H28 #29 C12 #12 3.541 -0.028 0.034 -0.062 0.000 3.599 0.028 H28 #29 N1 #13 2.677 0.608 1.032 -0.425 0.000 3.667 0.028 H28 #29 H7 #27 2.456 0.068 0.216 -0.148 0.000 2.970 0.022 H19 #30 C7 #7 2.824 0.229 0.500 -0.271 0.000 3.599 0.028 H19 #30 C11 #11 2.807 0.251 0.533 -0.281 0.000 3.599 0.028 H19 #30 C12 #12 3.411 -0.024 0.055 -0.080 0.000 3.599 0.028 H19 #30 H7 #27 2.632 0.002 0.096 -0.095 0.000 2.970 0.022 H19 #30 H18 #28 3.053 -0.021 0.015 -0.036 0.000 2.970 0.022 H19 #30 H28 #29 2.445 0.074 0.227 -0.153 0.000 2.970 0.022 H29 #31 C7 #7 3.483 -0.027 0.043 -0.070 0.000 3.599 0.028 H29 #31 C11 #11 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H29 #31 H18 #28 2.442 0.076 0.230 -0.154 0.000 2.970 0.022 H29 #31 H28 #29 2.482 0.053 0.191 -0.138 0.000 2.970 0.022 H110 #32 C7 #7 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028 H110 #32 C8 #8 2.819 0.236 0.509 -0.274 0.000 3.599 0.028 H110 #32 C12 #12 2.852 0.196 0.450 -0.254 0.000 3.599 0.028 H110 #32 N3 #15 2.855 0.255 0.536 -0.281 0.000 3.667 0.028 H110 #32 H18 #28 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022 H110 #32 H19 #30 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H110 #32 H29 #31 2.456 0.068 0.216 -0.148 0.000 2.970 0.022 H210 #33 C8 #8 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H210 #33 C12 #12 3.496 -0.027 0.041 -0.068 0.000 3.599 0.028 H210 #33 H19 #30 2.450 0.071 0.222 -0.151 0.000 2.970 0.022 H210 #33 H29 #31 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H111 #34 C7 #7 2.837 0.213 0.476 -0.263 0.000 3.599 0.028 H111 #34 C8 #8 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028 H111 #34 C9 #9 2.793 0.271 0.561 -0.290 0.000 3.599 0.028 H111 #34 N2 #14 2.711 0.521 0.913 -0.392 0.000 3.667 0.028 H111 #34 N3 #15 3.438 -0.022 0.063 -0.084 0.000 3.667 0.028 H111 #34 O2 #17 3.101 -0.026 0.085 -0.111 0.000 3.325 0.035 H111 #34 H7 #27 2.656 -0.003 0.086 -0.089 0.000 2.970 0.022 H111 #34 H19 #30 2.631 0.002 0.097 -0.095 0.000 2.970 0.022 H111 #34 H110 #32 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H111 #34 H210 #33 2.445 0.075 0.227 -0.153 0.000 2.970 0.022 H211 #35 C7 #7 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028 H211 #35 C9 #9 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H211 #35 N2 #14 2.828 0.294 0.593 -0.299 0.000 3.667 0.028 H211 #35 N3 #15 2.727 0.483 0.860 -0.377 0.000 3.667 0.028 H211 #35 O2 #17 2.543 0.421 0.823 -0.401 0.000 3.325 0.035 H211 #35 H110 #32 2.461 0.064 0.211 -0.146 0.000 2.970 0.022 H211 #35 H210 #33 2.462 0.064 0.211 -0.146 0.000 2.970 0.022 H1 #36 C1 #1 2.777 0.056 0.249 -0.194 17.442 3.276 0.033 H1 #36 C5 #5 2.539 0.326 0.671 -0.345 0.000 3.276 0.033 H1 #36 C8 #8 2.532 0.339 0.690 -0.351 0.000 3.276 0.033 H1 #36 C12 #12 2.796 0.045 0.230 -0.185 17.010 3.276 0.033 H1 #36 N3 #15 2.658 -0.017 0.017 -0.034 -32.225 2.657 0.017 H1 #36 O1 #16 2.527 -0.018 0.014 -0.032 -8.349 2.469 0.019 H1 #36 H15 #24 2.898 -0.020 0.013 -0.033 0.000 2.792 0.021 H1 #36 H25 #25 2.307 0.068 0.214 -0.146 0.000 2.792 0.021 H1 #36 H6 #26 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021 H1 #36 H7 #27 2.911 -0.020 0.012 -0.032 0.000 2.792 0.021 H1 #36 H18 #28 2.319 0.060 0.201 -0.141 0.000 2.792 0.021 H1 #36 H28 #29 2.872 -0.020 0.015 -0.035 0.000 2.792 0.021 H3 #37 C1 #1 2.773 0.058 0.254 -0.195 17.468 3.276 0.033 H3 #37 C7 #7 3.397 -0.031 0.021 -0.052 7.024 3.276 0.033 H3 #37 C10 #10 3.350 -0.032 0.025 -0.057 0.000 3.276 0.033 H3 #37 C11 #11 2.602 0.221 0.516 -0.294 0.000 3.276 0.033 H3 #37 N2 #14 2.575 -0.016 0.025 -0.041 -21.863 2.657 0.017 H3 #37 O2 #17 2.395 -0.018 0.028 -0.046 -14.667 2.469 0.019 H3 #37 H211 #35 2.387 0.027 0.144 -0.117 0.000 2.792 0.021 H2 #38 C1 #1 3.004 -0.018 0.098 -0.116 17.941 3.276 0.033 H2 #38 C2 #2 3.205 -0.033 0.044 -0.076 0.000 3.276 0.033 H2 #38 C11 #11 3.197 -0.032 0.045 -0.077 0.000 3.276 0.033 H2 #38 C12 #12 2.988 -0.016 0.104 -0.120 17.706 3.276 0.033 H2 #38 H22 #19 2.955 -0.019 0.010 -0.029 0.000 2.792 0.021 H2 #38 H211 #35 2.911 -0.020 0.012 -0.032 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6,6-DICHLORO-2-FORMYL-BICYCLO(3.2.0)HEPT-2-EN-7-ONE (AT -10 981051410 New Structure Name/Conformational Index: DIKYUR RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL O1 #3 O=CR O2 #4 O=CR C1 #5 CR4R C2 #6 C=OR C3 #7 CR4R C4 #8 C=C C5 #9 C=C C6 #10 CR C7 #11 CR4R C8 #12 C=OR H3 #13 HC H5 #14 HC H61 #15 HC H62 #16 HC H7 #17 HC H8 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 O1 #3 7 O2 #4 7 C1 #5 20 C2 #6 3 C3 #7 20 C4 #8 2 C5 #9 2 C6 #10 1 C7 #11 20 C8 #12 3 H3 #13 5 H5 #14 5 H61 #15 5 H62 #16 5 H7 #17 5 H8 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 H3 #13 0.000 H5 #14 0.000 H61 #15 0.000 H62 #16 0.000 H7 #17 0.000 H8 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 CL2 #2 -0.290 O1 #3 -0.570 O2 #4 -0.570 C1 #5 0.633 C2 #6 0.464 C3 #7 0.169 C4 #8 -0.102 C5 #9 -0.288 C6 #10 0.138 C7 #11 0.000 C8 #12 0.496 H3 #13 0.000 H5 #14 0.150 H61 #15 0.000 H62 #16 0.000 H7 #17 0.000 H8 #18 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 37.45469 Bond Stretching 2.95791 Angle Bending 11.60686 Out-of-Plane Bending 0.01463 Stretch-Bend -2.89908 Bond Torsion Rotatable Bonds -0.74526 Ring Bonds 2.90468 Total Torsion 2.15942 Nonbonded vdW Repulsion 20.13334 vdW Attraction -15.39552 Net vdW 4.73782 Electrostatic 18.87713 RMS gradient = 2.97E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #5 12 20 0 1.797 1.751 0.046 0.395 2.859 CL2 #2 C1 #5 12 20 0 1.811 1.751 0.060 0.653 2.859 O1 #3 C2 #6 7 3 0 1.215 1.222 -0.007 0.047 12.950 O2 #4 C8 #12 7 3 0 1.224 1.222 0.002 0.003 12.950 C1 #5 C2 #6 20 3 0 1.574 1.530 0.044 0.428 3.298 C1 #5 C7 #11 20 20 0 1.573 1.526 0.047 0.532 3.663 C2 #6 C3 #7 3 20 0 1.546 1.530 0.016 0.057 3.298 C3 #7 C4 #8 20 2 0 1.470 1.465 0.005 0.007 4.593 C3 #7 C7 #11 20 20 0 1.560 1.526 0.034 0.281 3.663 C3 #7 H3 #13 20 5 0 1.093 1.093 0.000 0.000 4.852 C4 #8 C5 #9 2 2 0 1.337 1.333 0.004 0.013 9.505 C4 #8 C8 #12 2 3 1 1.470 1.468 0.002 0.001 4.565 C5 #9 C6 #10 2 1 0 1.499 1.482 0.017 0.096 4.539 C5 #9 H5 #14 2 5 0 1.084 1.083 0.001 0.000 5.170 C6 #10 C7 #11 1 20 0 1.541 1.504 0.037 0.432 4.650 C6 #10 H61 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766 C6 #10 H62 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #11 H7 #17 20 5 0 1.098 1.093 0.005 0.010 4.852 C8 #12 H8 #18 3 5 0 1.103 1.101 0.002 0.001 4.650 TOTAL BOND STRAIN ENERGY = 2.9579 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 C1 #5 CL2 12 20 12 0 110.904 117.603 -6.699 1.050 1.020 CL1 C1 #5 C2 12 20 3 0 113.382 114.891 -1.509 0.049 0.969 CL1 C1 #5 C7 12 20 20 0 117.708 118.108 -0.400 0.003 0.866 CL2 C1 #5 C2 12 20 3 0 111.264 114.891 -3.627 0.287 0.969 CL2 C1 #5 C7 12 20 20 0 115.031 118.108 -3.077 0.184 0.866 C2 C1 #5 C7 3 20 20 4 86.361 88.961 -2.600 0.230 1.524 O1 C2 #6 C1 7 3 20 0 135.004 129.492 5.512 0.457 0.713 O1 C2 #6 C3 7 3 20 0 133.507 129.492 4.015 0.245 0.713 C1 C2 #6 C3 20 3 20 4 91.488 94.800 -3.312 0.368 1.495 C2 C3 #7 C4 3 20 2 0 113.231 111.060 2.171 0.100 0.982 C2 C3 #7 C7 3 20 20 4 87.822 88.961 -1.139 0.044 1.524 C2 C3 #7 H3 3 20 5 0 114.332 112.989 1.343 0.024 0.624 C4 C3 #7 C7 2 20 20 0 106.476 114.138 -7.662 1.262 0.931 C4 C3 #7 H3 2 20 5 0 116.030 113.035 2.995 0.115 0.596 C7 C3 #7 H3 20 20 5 0 115.481 113.940 1.541 0.029 0.564 C3 C4 #8 C5 20 2 2 0 111.090 117.784 -6.694 0.957 0.931 C3 C4 #8 C8 20 2 3 1 123.696 119.265 4.431 0.363 0.870 C5 C4 #8 C8 2 2 3 1 125.208 111.297 13.911 2.088 0.545 C4 C5 #9 C6 2 2 1 0 113.067 122.141 -9.074 1.290 0.672 C4 C5 #9 H5 2 2 5 0 124.791 121.004 3.787 0.164 0.535 C6 C5 #9 H5 1 2 5 0 122.133 120.108 2.025 0.040 0.446 C5 C6 #10 C7 2 1 20 0 104.650 107.448 -2.798 0.184 1.053 C5 C6 #10 H61 2 1 5 0 110.667 110.292 0.375 0.002 0.632 C5 C6 #10 H62 2 1 5 0 109.588 110.292 -0.704 0.007 0.632 C7 C6 #10 H61 20 1 5 0 113.210 111.000 2.210 0.074 0.706 C7 C6 #10 H62 20 1 5 0 110.394 111.000 -0.606 0.006 0.706 H61 C6 #10 H62 5 1 5 0 108.280 108.836 -0.556 0.004 0.516 C1 C7 #11 C3 20 20 20 4 91.014 90.294 0.720 0.013 1.149 C1 C7 #11 C6 20 20 1 0 122.483 113.313 9.170 0.866 0.502 C1 C7 #11 H7 20 20 5 0 113.259 113.940 -0.681 0.006 0.564 C3 C7 #11 C6 20 20 1 0 104.602 113.313 -8.711 0.886 0.502 C3 C7 #11 H7 20 20 5 0 113.703 113.940 -0.237 0.001 0.564 C6 C7 #11 H7 1 20 5 0 109.914 114.057 -4.143 0.161 0.417 O2 C8 #12 C4 7 3 2 1 121.505 122.623 -1.118 0.026 0.936 O2 C8 #12 H8 7 3 5 0 122.424 123.439 -1.015 0.015 0.670 C4 C8 #12 H8 2 3 5 1 116.056 115.350 0.706 0.010 0.901 TOTAL ANGLE STRAIN ENERGY = 11.6069 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 C1 #5 CL2 12 20 12 0 110.904 -6.699 0.046 -0.386 0.500 CL2 C1 #5 CL1 12 20 12 0 110.904 -6.699 0.060 -0.503 0.500 CL1 C1 #5 C2 12 20 3 0 113.382 -1.509 0.046 -0.087 0.500 C2 C1 #5 CL1 3 20 12 0 113.382 -1.509 0.044 -0.050 0.300 CL1 C1 #5 C7 12 20 20 0 117.708 -0.400 0.046 -0.014 0.310 CL2 C1 #5 C2 12 20 3 0 111.264 -3.627 0.060 -0.272 0.500 C2 C1 #5 CL2 3 20 12 0 111.264 -3.627 0.044 -0.121 0.300 CL2 C1 #5 C7 12 20 20 0 115.031 -3.077 0.060 -0.143 0.310 C2 C1 #5 C7 3 20 20 4 86.361 -2.600 0.044 -0.176 0.607 C7 C1 #5 C2 20 20 3 4 86.361 -2.600 0.047 -0.134 0.437 O1 C2 #6 C1 7 3 20 0 135.004 5.512 -0.007 -0.085 0.865 C1 C2 #6 O1 20 3 7 0 135.004 5.512 0.044 -0.111 -0.181 O1 C2 #6 C3 7 3 20 0 133.507 4.015 -0.007 -0.062 0.865 C3 C2 #6 O1 20 3 7 0 133.507 4.015 0.016 -0.029 -0.181 C1 C2 #6 C3 20 3 20 4 91.488 -3.312 0.044 -0.198 0.536 C3 C2 #6 C1 20 3 20 4 91.488 -3.312 0.016 -0.070 0.536 C2 C3 #7 C4 3 20 2 0 113.231 2.171 0.016 0.026 0.300 C4 C3 #7 C2 2 20 3 0 113.231 2.171 0.005 0.007 0.300 C2 C3 #7 C7 3 20 20 4 87.822 -1.139 0.016 -0.027 0.607 C7 C3 #7 C2 20 20 3 4 87.822 -1.139 0.034 -0.042 0.437 C2 C3 #7 H3 3 20 5 0 114.332 1.343 0.016 -0.003 -0.049 H3 C3 #7 C2 5 20 3 0 114.332 1.343 0.000 0.000 0.171 C4 C3 #7 C7 2 20 20 0 106.476 -7.662 0.005 -0.026 0.300 C7 C3 #7 C4 20 20 2 0 106.476 -7.662 0.034 -0.195 0.300 C4 C3 #7 H3 2 20 5 0 116.030 2.995 0.005 0.010 0.300 H3 C3 #7 C4 5 20 2 0 116.030 2.995 0.000 0.000 0.100 C7 C3 #7 H3 20 20 5 0 115.481 1.541 0.034 0.010 0.079 H3 C3 #7 C7 5 20 20 0 115.481 1.541 0.000 0.000 0.101 C3 C4 #8 C5 20 2 2 0 111.090 -6.694 0.005 -0.023 0.300 C5 C4 #8 C3 2 2 20 0 111.090 -6.694 0.004 -0.022 0.300 C3 C4 #8 C8 20 2 3 1 123.696 4.431 0.005 0.015 0.300 C8 C4 #8 C3 3 2 20 1 123.696 4.431 0.002 0.007 0.300 C5 C4 #8 C8 2 2 3 2 125.208 13.911 0.004 0.023 0.155 C8 C4 #8 C5 3 2 2 2 125.208 13.911 0.002 0.008 0.112 C4 C5 #9 C6 2 2 1 0 113.067 -9.074 0.004 -0.020 0.207 C6 C5 #9 C4 1 2 2 0 113.067 -9.074 0.017 -0.081 0.203 C4 C5 #9 H5 2 2 5 0 124.791 3.787 0.004 0.008 0.207 H5 C5 #9 C4 5 2 2 0 124.791 3.787 0.001 0.001 0.157 C6 C5 #9 H5 1 2 5 0 122.133 2.025 0.017 0.019 0.215 H5 C5 #9 C6 5 2 1 0 122.133 2.025 0.001 0.000 0.128 C5 C6 #10 C7 2 1 20 0 104.650 -2.798 0.017 -0.037 0.300 C7 C6 #10 C5 20 1 2 0 104.650 -2.798 0.037 -0.079 0.300 C5 C6 #10 H61 2 1 5 0 110.667 0.375 0.017 0.004 0.234 H61 C6 #10 C5 5 1 2 0 110.667 0.375 -0.001 0.000 0.088 C5 C6 #10 H62 2 1 5 0 109.588 -0.704 0.017 -0.007 0.234 H62 C6 #10 C5 5 1 2 0 109.588 -0.704 0.002 0.000 0.088 C7 C6 #10 H61 20 1 5 0 113.210 2.210 0.037 0.068 0.327 H61 C6 #10 C7 5 1 20 0 113.210 2.210 -0.001 0.000 0.069 C7 C6 #10 H62 20 1 5 0 110.394 -0.606 0.037 -0.019 0.327 H62 C6 #10 C7 5 1 20 0 110.394 -0.606 0.002 0.000 0.069 H61 C6 #10 H62 5 1 5 0 108.280 -0.556 -0.001 0.000 0.115 H62 C6 #10 H61 5 1 5 0 108.280 -0.556 0.002 0.000 0.115 C1 C7 #11 C3 20 20 20 4 91.014 0.720 0.047 0.024 0.283 C3 C7 #11 C1 20 20 20 4 91.014 0.720 0.034 0.017 0.283 C1 C7 #11 C6 20 20 1 0 122.483 9.170 0.047 0.004 0.004 C6 C7 #11 C1 1 20 20 0 122.483 9.170 0.037 0.154 0.179 C1 C7 #11 H7 20 20 5 0 113.259 -0.681 0.047 -0.006 0.079 H7 C7 #11 C1 5 20 20 0 113.259 -0.681 0.005 -0.001 0.101 C3 C7 #11 C6 20 20 1 0 104.602 -8.711 0.034 -0.003 0.004 C6 C7 #11 C3 1 20 20 0 104.602 -8.711 0.037 -0.146 0.179 C3 C7 #11 H7 20 20 5 0 113.703 -0.237 0.034 -0.002 0.079 H7 C7 #11 C3 5 20 20 0 113.703 -0.237 0.005 0.000 0.101 C6 C7 #11 H7 1 20 5 0 109.914 -4.143 0.037 -0.112 0.290 H7 C7 #11 C6 5 20 1 0 109.914 -4.143 0.005 -0.006 0.098 O2 C8 #12 C4 7 3 2 1 121.505 -1.118 0.002 -0.004 0.794 C4 C8 #12 O2 2 3 7 1 121.505 -1.118 0.002 -0.001 0.214 O2 C8 #12 H8 7 3 5 0 122.424 -1.015 0.002 -0.004 0.805 H8 C8 #12 O2 5 3 7 0 122.424 -1.015 0.002 0.000 0.032 C4 C8 #12 H8 2 3 5 1 116.056 0.706 0.002 0.001 0.407 H8 C8 #12 C4 5 3 2 1 116.056 0.706 0.002 0.000 0.159 TOTAL STRETCH-BEND STRAIN ENERGY = -2.8991 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C2 C1 C3 #7 7 3 20 20 0.443 0.001 0.151 O1 C2 C3 C1 #5 7 3 20 20 -0.432 0.001 0.151 C1 C2 C3 O1 #3 20 3 20 7 0.314 0.000 0.151 C3 C4 C5 C8 #12 20 2 2 3 -0.672 0.000 0.026 C3 C4 C8 C5 #9 20 2 3 2 0.753 0.000 0.026 C5 C4 C8 C3 #7 2 2 3 20 -0.767 0.000 0.026 C4 C5 C6 H5 #14 2 2 1 5 -0.906 0.000 0.013 C4 C5 H5 C6 #10 2 2 5 1 1.015 0.000 0.013 C6 C5 H5 C4 #8 1 2 5 2 -0.984 0.000 0.013 O2 C8 C4 H8 #18 7 3 2 5 -1.251 0.004 0.113 O2 C8 H8 C4 #8 7 3 5 2 1.263 0.004 0.113 C4 C8 H8 O2 #4 2 3 5 7 -1.187 0.003 0.113 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0146 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #5 C2 #6 O1 12 20 3 7 0 -47.165 0.259 0.000 0.400 0.400 CL1 C1 #5 C2 #6 C3 12 20 3 20 0 132.391 -0.270 0.000 0.000 -0.300 CL1 C1 #5 C7 #11 C3 12 20 20 20 0 -128.139 0.314 0.077 0.202 0.183 CL1 C1 #5 C7 #11 C6 12 20 20 1 0 -20.069 0.150 0.000 0.000 0.200 CL1 C1 #5 C7 #11 H7 12 20 20 5 0 115.423 0.193 -0.072 -0.269 0.439 CL2 C1 #5 C2 #6 O1 12 20 3 7 0 78.665 0.473 0.000 0.400 0.400 CL2 C1 #5 C2 #6 C3 12 20 3 20 0 -101.779 -0.237 0.000 0.000 -0.300 CL2 C1 #5 C7 #11 C3 12 20 20 20 0 98.228 0.361 0.077 0.202 0.183 CL2 C1 #5 C7 #11 C6 12 20 20 1 0 -153.702 0.081 0.000 0.000 0.200 CL2 C1 #5 C7 #11 H7 12 20 20 5 0 -18.210 0.250 -0.072 -0.269 0.439 O1 C2 #6 C1 #5 C7 7 3 20 20 0 -165.857 0.000 0.000 0.000 0.000 O1 C2 #6 C3 #7 C4 7 3 20 2 0 58.757 0.293 0.000 0.400 0.400 O1 C2 #6 C3 #7 C7 7 3 20 20 0 165.767 0.000 0.000 0.000 0.000 O1 C2 #6 C3 #7 H3 7 3 20 5 0 -77.149 -0.025 0.000 0.000 -0.131 O2 C8 #12 C4 #8 C3 7 3 2 20 1 -6.886 0.036 0.000 2.500 0.000 O2 C8 #12 C4 #8 C5 7 3 2 2 1 172.192 0.038 0.362 1.978 0.000 C1 C2 #6 C3 #7 C4 20 3 20 2 0 -120.811 -0.300 0.000 0.000 -0.300 C1 C2 #6 C3 #7 C7 20 3 20 20 4 -13.801 -0.263 0.000 0.000 -0.300 C1 C2 #6 C3 #7 H3 20 3 20 5 0 103.283 0.070 0.000 0.000 0.085 C1 C7 #11 C3 #7 C2 20 20 20 3 4 13.810 0.000 0.000 0.000 0.000 C1 C7 #11 C3 #7 C4 20 20 20 2 0 127.411 0.193 0.000 0.000 0.200 C1 C7 #11 C3 #7 H3 20 20 20 5 0 -102.206 0.223 -0.057 0.000 0.307 C1 C7 #11 C6 #10 C5 20 20 1 2 0 -103.682 0.290 0.000 0.000 0.350 C1 C7 #11 C6 #10 H61 20 20 1 5 0 16.916 0.295 0.000 0.000 0.361 C1 C7 #11 C6 #10 H62 20 20 1 5 0 138.485 0.283 0.000 0.000 0.361 C2 C1 #5 C7 #11 C3 3 20 20 20 4 -13.571 0.000 0.000 0.000 0.000 C2 C1 #5 C7 #11 C6 3 20 20 1 0 94.499 0.123 0.000 0.000 0.200 C2 C1 #5 C7 #11 H7 3 20 20 5 0 -130.009 0.077 0.000 0.000 0.083 C2 C3 #7 C4 #8 C5 3 20 2 2 0 92.124 0.000 0.000 0.000 0.000 C2 C3 #7 C4 #8 C8 3 20 2 3 2 -88.684 0.000 0.000 0.000 0.000 C2 C3 #7 C7 #11 C6 3 20 20 1 0 -110.223 0.187 0.000 0.000 0.200 C2 C3 #7 C7 #11 H7 3 20 20 5 0 129.857 0.078 0.000 0.000 0.083 C3 C2 #6 C1 #5 C7 20 3 20 20 4 13.700 -0.263 0.000 0.000 -0.300 C3 C4 #8 C5 #9 C6 20 2 2 1 5 0.810 0.002 0.000 12.000 0.000 C3 C4 #8 C5 #9 H5 20 2 2 5 0 179.707 0.000 0.000 12.000 0.000 C3 C4 #8 C8 #12 H8 20 2 3 5 1 174.506 0.023 0.000 2.500 0.000 C3 C7 #11 C6 #10 C5 20 20 1 2 5 -2.873 0.348 0.000 0.000 0.350 C3 C7 #11 C6 #10 H61 20 20 1 5 0 117.725 0.360 0.000 0.000 0.361 C3 C7 #11 C6 #10 H62 20 20 1 5 0 -120.705 0.361 0.000 0.000 0.361 C4 C3 #7 C7 #11 C6 2 20 20 1 5 3.378 0.234 0.000 0.000 0.236 C4 C3 #7 C7 #11 H7 2 20 20 5 0 -116.542 0.198 0.000 0.000 0.200 C4 C5 #9 C6 #10 C7 2 2 1 20 5 1.430 -0.649 0.000 0.000 -0.650 C4 C5 #9 C6 #10 H61 2 2 1 5 0 -120.843 -0.715 0.501 -0.410 -0.535 C4 C5 #9 C6 #10 H62 2 2 1 5 0 119.812 -0.718 0.501 -0.410 -0.535 C5 C4 #8 C3 #7 C7 2 2 20 20 0 -2.685 0.000 0.000 0.000 0.000 C5 C4 #8 C3 #7 H3 2 2 20 5 0 -132.754 0.000 0.000 0.000 0.000 C5 C4 #8 C8 #12 H8 2 2 3 5 1 -6.416 -0.842 -0.295 2.024 -0.590 C5 C6 #10 C7 #11 H7 2 1 20 5 0 119.553 0.350 0.000 0.000 0.350 C6 C5 #9 C4 #8 C8 1 2 2 3 0 -178.368 0.010 0.000 12.000 0.000 C6 C7 #11 C3 #7 H3 1 20 20 5 0 133.760 0.356 0.067 0.081 0.347 C7 C3 #7 C4 #8 C8 20 20 2 3 2 176.508 0.000 0.000 0.000 0.000 C7 C6 #10 C5 #9 H5 20 1 2 5 0 -177.500 0.000 0.000 0.000 0.000 C8 C4 #8 C3 #7 H3 3 2 20 5 2 46.439 0.000 0.000 0.000 0.000 C8 C4 #8 C5 #9 H5 3 2 2 5 0 0.529 0.001 0.000 12.000 0.000 H3 C3 #7 C7 #11 H7 5 20 20 5 0 13.841 0.371 0.000 0.000 0.424 H5 C5 #9 C6 #10 H61 5 2 1 5 0 60.226 -0.563 -0.523 -0.228 0.208 H5 C5 #9 C6 #10 H62 5 2 1 5 0 -59.118 -0.564 -0.523 -0.228 0.208 H61 C6 #10 C7 #11 H7 5 1 20 5 0 -119.849 0.344 0.000 0.000 0.344 H62 C6 #10 C7 #11 H7 5 1 20 5 0 1.721 0.343 0.000 0.000 0.344 TOTAL TORSION STRAIN ENERGY = 2.1594 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 22.870 4.738 20.133 -15.396 18.877 -0.745 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 CL1 #1 3.381 0.037 0.630 -0.593 11.998 3.845 0.128 O1 #3 CL2 #2 3.545 -0.080 0.356 -0.436 11.452 3.845 0.128 O2 #4 O1 #3 3.705 -0.068 0.036 -0.104 28.730 3.493 0.076 C2 #6 O2 #4 3.656 -0.063 0.099 -0.162 -23.699 3.776 0.066 C3 #7 CL1 #1 3.737 -0.098 0.338 -0.436 -3.224 4.017 0.136 C3 #7 CL2 #2 3.385 0.271 1.098 -0.828 -3.553 4.017 0.136 C3 #7 O2 #4 2.933 0.563 1.213 -0.651 -8.042 3.747 0.067 C4 #8 CL1 #1 4.424 -0.119 0.058 -0.177 2.187 4.142 0.136 C4 #8 CL2 #2 4.773 -0.086 0.021 -0.107 2.029 4.142 0.136 C4 #8 O1 #3 3.184 0.270 0.736 -0.467 4.460 3.916 0.061 C4 #8 C1 #5 3.342 0.248 0.731 -0.482 -4.722 4.075 0.067 C5 #9 CL1 #1 4.211 -0.134 0.110 -0.245 6.513 4.142 0.136 C5 #9 O1 #3 3.992 -0.060 0.047 -0.107 13.495 3.916 0.061 C5 #9 O2 #4 3.583 -0.032 0.185 -0.217 11.261 3.916 0.061 C5 #9 C1 #5 3.525 0.055 0.397 -0.342 -12.710 4.075 0.067 C5 #9 C2 #6 3.203 0.573 1.231 -0.658 -10.237 4.095 0.067 C6 #10 CL1 #1 3.288 0.529 1.528 -0.999 -2.991 4.017 0.136 C6 #10 CL2 #2 4.270 -0.120 0.062 -0.182 -2.310 4.017 0.136 C6 #10 O1 #3 4.162 -0.050 0.017 -0.067 -6.210 3.747 0.067 C6 #10 C2 #6 3.126 0.505 1.134 -0.629 5.028 3.961 0.068 C7 #11 O1 #3 3.356 -0.011 0.262 -0.273 0.000 3.747 0.067 C8 #12 O1 #3 3.683 -0.064 0.090 -0.154 -25.126 3.776 0.066 C8 #12 C2 #6 3.437 0.063 0.417 -0.354 16.424 3.984 0.068 C8 #12 C6 #10 3.787 -0.062 0.120 -0.182 4.445 3.961 0.068 C8 #12 C7 #11 3.850 -0.066 0.097 -0.163 0.000 3.961 0.068 H3 #13 CL2 #2 3.496 -0.043 0.112 -0.156 0.000 3.713 0.053 H3 #13 O1 #3 3.066 -0.028 0.085 -0.112 0.000 3.280 0.036 H3 #13 O2 #4 2.859 0.020 0.197 -0.177 0.000 3.280 0.036 H3 #13 C1 #5 2.888 0.158 0.393 -0.234 0.000 3.599 0.028 H3 #13 C5 #9 3.177 0.057 0.213 -0.156 0.000 3.793 0.025 H3 #13 C6 #10 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H3 #13 C8 #12 2.907 0.163 0.396 -0.233 0.000 3.633 0.027 H5 #14 C3 #7 3.359 -0.021 0.067 -0.088 1.852 3.599 0.028 H5 #14 C7 #11 3.447 -0.026 0.049 -0.074 0.000 3.599 0.028 H5 #14 C8 #12 2.820 0.264 0.548 -0.283 6.450 3.633 0.027 H61 #15 CL1 #1 2.756 0.936 1.659 -0.723 0.000 3.713 0.053 H61 #15 C1 #5 2.855 0.192 0.444 -0.252 0.000 3.599 0.028 H61 #15 C2 #6 3.423 -0.023 0.058 -0.081 0.000 3.633 0.027 H61 #15 C3 #7 3.207 -0.001 0.118 -0.119 0.000 3.599 0.028 H61 #15 C4 #8 3.106 0.095 0.274 -0.180 0.000 3.793 0.025 H61 #15 H5 #14 2.648 -0.001 0.090 -0.091 0.000 2.970 0.022 H62 #16 CL1 #1 4.102 -0.040 0.014 -0.055 0.000 3.713 0.053 H62 #16 C1 #5 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028 H62 #16 C3 #7 3.206 -0.001 0.118 -0.119 0.000 3.599 0.028 H62 #16 C4 #8 3.091 0.104 0.290 -0.186 0.000 3.793 0.025 H62 #16 H5 #14 2.627 0.003 0.099 -0.096 0.000 2.970 0.022 H7 #17 CL1 #1 3.606 -0.051 0.076 -0.127 0.000 3.713 0.053 H7 #17 CL2 #2 2.873 0.531 1.085 -0.554 0.000 3.713 0.053 H7 #17 C2 #6 3.027 0.073 0.253 -0.180 0.000 3.633 0.027 H7 #17 C4 #8 3.180 0.056 0.211 -0.155 0.000 3.793 0.025 H7 #17 C5 #9 3.149 0.071 0.236 -0.165 0.000 3.793 0.025 H7 #17 H3 #13 2.483 0.052 0.190 -0.138 0.000 2.970 0.022 H7 #17 H61 #15 2.934 -0.022 0.025 -0.047 0.000 2.970 0.022 H7 #17 H62 #16 2.297 0.219 0.447 -0.228 0.000 2.970 0.022 H8 #18 C3 #7 3.544 -0.028 0.034 -0.062 0.703 3.599 0.028 H8 #18 C5 #9 2.730 0.637 1.049 -0.412 -1.549 3.793 0.025 H8 #18 H5 #14 2.612 0.006 0.106 -0.099 1.123 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-((2,2-DIMETHYLPROPANOYL)OXY)-3-(1-METHYL-ETHYLIDENE)-2-AZ 981051410 New Structure Name/Conformational Index: DILCOQ RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C2 #2 C=ON O2 #3 O=CN C3 #4 CE4R C4 #5 CR4R O4 #6 OC=O C5 #7 COO O5 #8 O=CO C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 C=C C11 #14 CR C12 #15 CR H1 #16 HNCO H4 #17 HC H71 #18 HC H72 #19 HC H73 #20 HC H81 #21 HC H82 #22 HC H83 #23 HC H91 #24 HC H92 #25 HC H93 #26 HC H111 #27 HC H112 #28 HC H113 #29 HC H121 #30 HC H122 #31 HC H123 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C2 #2 3 O2 #3 7 C3 #4 30 C4 #5 20 O4 #6 6 C5 #7 3 O5 #8 7 C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 2 C11 #14 1 C12 #15 1 H1 #16 28 H4 #17 5 H71 #18 5 H72 #19 5 H73 #20 5 H81 #21 5 H82 #22 5 H83 #23 5 H91 #24 5 H92 #25 5 H93 #26 5 H111 #27 5 H112 #28 5 H113 #29 5 H121 #30 5 H122 #31 5 H123 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000 C4 #5 0.000 O4 #6 0.000 C5 #7 0.000 O5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H4 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 H111 #27 0.000 H112 #28 0.000 H113 #29 0.000 H121 #30 0.000 H122 #31 0.000 H123 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.655 C2 #2 0.701 O2 #3 -0.570 C3 #4 -0.240 C4 #5 0.621 O4 #6 -0.408 C5 #7 0.659 O5 #8 -0.570 C6 #9 0.061 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 -0.245 C11 #14 0.138 C12 #15 0.138 H1 #16 0.370 H4 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 H111 #27 0.000 H112 #28 0.000 H113 #29 0.000 H121 #30 0.000 H122 #31 0.000 H123 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -52.82480 Bond Stretching 1.92197 Angle Bending 4.84709 Out-of-Plane Bending -2.77504 Stretch-Bend -0.13555 Bond Torsion Rotatable Bonds -3.01387 Ring Bonds 5.20781 Total Torsion 2.19395 Nonbonded vdW Repulsion 42.44268 vdW Attraction -26.87767 Net vdW 15.56501 Electrostatic -74.44222 RMS gradient = 3.27E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 10 3 0 1.354 1.369 -0.015 0.097 5.829 N1 #1 C4 #5 10 20 0 1.457 1.456 0.001 0.000 4.240 N1 #1 H1 #16 10 28 0 1.008 1.015 -0.007 0.023 6.663 C2 #2 O2 #3 3 7 0 1.210 1.222 -0.012 0.132 12.950 C2 #2 C3 #4 3 30 1 1.454 1.471 -0.017 0.094 4.481 C3 #4 C4 #5 30 20 0 1.515 1.507 0.008 0.017 3.977 C3 #4 C10 #13 30 2 0 1.344 1.331 0.013 0.101 8.166 C4 #5 O4 #6 20 6 0 1.433 1.433 0.000 0.000 5.623 C4 #5 H4 #17 20 5 0 1.098 1.093 0.005 0.010 4.852 O4 #6 C5 #7 6 3 0 1.361 1.355 0.006 0.013 5.801 C5 #7 O5 #8 3 7 0 1.224 1.222 0.002 0.005 12.950 C5 #7 C6 #9 3 1 0 1.530 1.492 0.038 0.407 4.190 C6 #9 C7 #10 1 1 0 1.537 1.508 0.029 0.239 4.258 C6 #9 C8 #11 1 1 0 1.535 1.508 0.027 0.204 4.258 C6 #9 C9 #12 1 1 0 1.534 1.508 0.026 0.202 4.258 C7 #10 H71 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #10 H72 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 H73 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #11 H81 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #11 H82 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #11 H83 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 H91 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 H92 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 H93 #26 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #13 C11 #14 2 1 0 1.506 1.482 0.024 0.179 4.539 C10 #13 C12 #15 2 1 0 1.505 1.482 0.023 0.166 4.539 C11 #14 H111 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #14 H112 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #14 H113 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #15 H121 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #15 H122 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #15 H123 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.9220 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C4 3 10 20 4 93.196 93.349 -0.153 0.001 1.371 C2 N1 #1 H1 3 10 28 0 116.353 120.277 -3.924 0.199 0.575 C4 N1 #1 H1 20 10 28 0 126.979 123.394 3.585 0.152 0.555 N1 C2 #2 O2 10 3 7 0 131.717 127.152 4.565 0.401 0.907 N1 C2 #2 C3 10 3 30 7 91.793 90.508 1.285 0.052 1.438 O2 C2 #2 C3 7 3 30 1 136.408 129.010 7.398 1.106 0.972 C2 C3 #4 C4 3 30 20 7 86.962 89.957 -2.995 0.257 1.280 C2 C3 #4 C10 3 30 2 1 135.488 128.756 6.732 0.737 0.778 C4 C3 #4 C10 20 30 2 0 137.516 132.187 5.329 0.436 0.727 N1 C4 #5 C3 10 20 30 4 85.512 86.657 -1.145 0.044 1.507 N1 C4 #5 O4 10 20 6 0 115.722 116.666 -0.944 0.024 1.225 N1 C4 #5 H4 10 20 5 0 112.875 112.010 0.865 0.011 0.663 C3 C4 #5 O4 30 20 6 0 113.562 114.705 -1.143 0.033 1.144 C3 C4 #5 H4 30 20 5 0 114.360 116.038 -1.678 0.043 0.688 O4 C4 #5 H4 6 20 5 0 112.340 111.352 0.988 0.017 0.818 C4 O4 #6 C5 20 6 3 0 114.531 111.381 3.150 0.293 1.379 O4 C5 #7 O5 6 3 7 0 124.092 124.425 -0.333 0.003 1.155 O4 C5 #7 C6 6 3 1 0 110.937 109.716 1.221 0.034 1.043 O5 C5 #7 C6 7 3 1 0 124.970 124.410 0.560 0.006 0.938 C5 C6 #9 C7 3 1 1 0 109.483 107.517 1.966 0.065 0.777 C5 C6 #9 C8 3 1 1 0 109.446 107.517 1.929 0.063 0.777 C5 C6 #9 C9 3 1 1 0 109.406 107.517 1.889 0.060 0.777 C7 C6 #9 C8 1 1 1 0 109.033 109.608 -0.575 0.006 0.851 C7 C6 #9 C9 1 1 1 0 109.039 109.608 -0.569 0.006 0.851 C8 C6 #9 C9 1 1 1 0 110.417 109.608 0.809 0.012 0.851 C6 C7 #10 H71 1 1 5 0 111.248 110.549 0.699 0.007 0.636 C6 C7 #10 H72 1 1 5 0 111.297 110.549 0.748 0.008 0.636 C6 C7 #10 H73 1 1 5 0 111.249 110.549 0.700 0.007 0.636 H71 C7 #10 H72 5 1 5 0 107.764 108.836 -1.072 0.013 0.516 H71 C7 #10 H73 5 1 5 0 107.331 108.836 -1.505 0.026 0.516 H72 C7 #10 H73 5 1 5 0 107.763 108.836 -1.073 0.013 0.516 C6 C8 #11 H81 1 1 5 0 111.231 110.549 0.682 0.006 0.636 C6 C8 #11 H82 1 1 5 0 111.631 110.549 1.082 0.016 0.636 C6 C8 #11 H83 1 1 5 0 111.049 110.549 0.500 0.003 0.636 H81 C8 #11 H82 5 1 5 0 107.543 108.836 -1.293 0.019 0.516 H81 C8 #11 H83 5 1 5 0 108.004 108.836 -0.832 0.008 0.516 H82 C8 #11 H83 5 1 5 0 107.188 108.836 -1.648 0.031 0.516 C6 C9 #12 H91 1 1 5 0 111.047 110.549 0.498 0.003 0.636 C6 C9 #12 H92 1 1 5 0 111.618 110.549 1.069 0.016 0.636 C6 C9 #12 H93 1 1 5 0 111.229 110.549 0.680 0.006 0.636 H91 C9 #12 H92 5 1 5 0 107.193 108.836 -1.643 0.031 0.516 H91 C9 #12 H93 5 1 5 0 108.003 108.836 -0.833 0.008 0.516 H92 C9 #12 H93 5 1 5 0 107.556 108.836 -1.280 0.019 0.516 C3 C10 #13 C11 30 2 1 0 123.085 124.605 -1.520 0.042 0.826 C3 C10 #13 C12 30 2 1 0 122.624 124.605 -1.981 0.072 0.826 C11 C10 #13 C12 1 2 1 0 114.291 118.043 -3.752 0.238 0.752 C10 C11 #14 H111 2 1 5 0 112.605 110.292 2.313 0.073 0.632 C10 C11 #14 H112 2 1 5 0 110.186 110.292 -0.106 0.000 0.632 C10 C11 #14 H113 2 1 5 0 110.176 110.292 -0.116 0.000 0.632 H111 C11 #14 H112 5 1 5 0 107.717 108.836 -1.119 0.014 0.516 H111 C11 #14 H113 5 1 5 0 107.575 108.836 -1.261 0.018 0.516 H112 C11 #14 H113 5 1 5 0 108.445 108.836 -0.391 0.002 0.516 C10 C12 #15 H121 2 1 5 0 112.287 110.292 1.995 0.054 0.632 C10 C12 #15 H122 2 1 5 0 110.264 110.292 -0.028 0.000 0.632 C10 C12 #15 H123 2 1 5 0 110.256 110.292 -0.036 0.000 0.632 H121 C12 #15 H122 5 1 5 0 107.806 108.836 -1.030 0.012 0.516 H121 C12 #15 H123 5 1 5 0 107.583 108.836 -1.253 0.018 0.516 H122 C12 #15 H123 5 1 5 0 108.517 108.836 -0.319 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 4.8471 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C4 3 10 20 4 93.196 -0.153 -0.015 0.002 0.300 C4 N1 #1 C2 20 10 3 4 93.196 -0.153 0.001 0.000 0.300 C2 N1 #1 H1 3 10 28 0 116.353 -3.924 -0.015 0.020 0.137 H1 N1 #1 C2 28 10 3 0 116.353 -3.924 -0.007 0.004 0.066 C4 N1 #1 H1 20 10 28 0 126.979 3.585 0.001 0.002 0.300 H1 N1 #1 C4 28 10 20 0 126.979 3.585 -0.007 -0.006 0.100 N1 C2 #2 O2 10 3 7 0 131.717 4.565 -0.015 -0.061 0.353 O2 C2 #2 N1 7 3 10 0 131.717 4.565 -0.012 -0.104 0.771 N1 C2 #2 C3 10 3 30 10 91.793 1.285 -0.015 -0.015 0.300 C3 C2 #2 N1 30 3 10 10 91.793 1.285 -0.017 -0.016 0.300 O2 C2 #2 C3 7 3 30 2 136.408 7.398 -0.012 -0.066 0.300 C3 C2 #2 O2 30 3 7 2 136.408 7.398 -0.017 -0.094 0.300 C2 C3 #4 C4 3 30 20 9 86.962 -2.995 -0.017 0.038 0.300 C4 C3 #4 C2 20 30 3 9 86.962 -2.995 0.008 -0.017 0.300 C2 C3 #4 C10 3 30 2 2 135.488 6.732 -0.017 -0.085 0.300 C10 C3 #4 C2 2 30 3 2 135.488 6.732 0.013 0.067 0.300 C4 C3 #4 C10 20 30 2 0 137.516 5.329 0.008 0.031 0.300 C10 C3 #4 C4 2 30 20 0 137.516 5.329 0.013 0.053 0.300 N1 C4 #5 C3 10 20 30 4 85.512 -1.145 0.001 -0.001 0.300 C3 C4 #5 N1 30 20 10 4 85.512 -1.145 0.008 -0.007 0.300 N1 C4 #5 O4 10 20 6 0 115.722 -0.944 0.001 -0.001 0.300 O4 C4 #5 N1 6 20 10 0 115.722 -0.944 0.000 0.000 0.300 N1 C4 #5 H4 10 20 5 0 112.875 0.865 0.001 0.001 0.300 H4 C4 #5 N1 5 20 10 0 112.875 0.865 0.005 0.001 0.100 C3 C4 #5 O4 30 20 6 0 113.562 -1.143 0.008 -0.007 0.300 O4 C4 #5 C3 6 20 30 0 113.562 -1.143 0.000 0.000 0.300 C3 C4 #5 H4 30 20 5 0 114.360 -1.678 0.008 -0.004 0.123 H4 C4 #5 C3 5 20 30 0 114.360 -1.678 0.005 -0.002 0.108 O4 C4 #5 H4 6 20 5 0 112.340 0.988 0.000 0.000 0.312 H4 C4 #5 O4 5 20 6 0 112.340 0.988 0.005 0.001 0.051 C4 O4 #6 C5 20 6 3 0 114.531 3.150 0.000 0.000 0.300 C5 O4 #6 C4 3 6 20 0 114.531 3.150 0.006 0.013 0.300 O4 C5 #7 O5 6 3 7 0 124.092 -0.333 0.006 -0.002 0.494 O5 C5 #7 O4 7 3 6 0 124.092 -0.333 0.002 -0.001 0.578 O4 C5 #7 C6 6 3 1 0 110.937 1.221 0.006 0.012 0.732 C6 C5 #7 O4 1 3 6 0 110.937 1.221 0.038 0.040 0.338 O5 C5 #7 C6 7 3 1 0 124.970 0.560 0.002 0.003 0.856 C6 C5 #7 O5 1 3 7 0 124.970 0.560 0.038 0.008 0.154 C5 C6 #9 C7 3 1 1 0 109.483 1.966 0.038 0.017 0.092 C7 C6 #9 C5 1 1 3 0 109.483 1.966 0.029 0.030 0.211 C5 C6 #9 C8 3 1 1 0 109.446 1.929 0.038 0.017 0.092 C8 C6 #9 C5 1 1 3 0 109.446 1.929 0.027 0.027 0.211 C5 C6 #9 C9 3 1 1 0 109.406 1.889 0.038 0.017 0.092 C9 C6 #9 C5 1 1 3 0 109.406 1.889 0.026 0.026 0.211 C7 C6 #9 C8 1 1 1 0 109.033 -0.575 0.029 -0.009 0.206 C8 C6 #9 C7 1 1 1 0 109.033 -0.575 0.027 -0.008 0.206 C7 C6 #9 C9 1 1 1 0 109.039 -0.569 0.029 -0.008 0.206 C9 C6 #9 C7 1 1 1 0 109.039 -0.569 0.026 -0.008 0.206 C8 C6 #9 C9 1 1 1 0 110.417 0.809 0.027 0.011 0.206 C9 C6 #9 C8 1 1 1 0 110.417 0.809 0.026 0.011 0.206 C6 C7 #10 H71 1 1 5 0 111.248 0.699 0.029 0.011 0.227 H71 C7 #10 C6 5 1 1 0 111.248 0.699 0.003 0.000 0.070 C6 C7 #10 H72 1 1 5 0 111.297 0.748 0.029 0.012 0.227 H72 C7 #10 C6 5 1 1 0 111.297 0.748 0.003 0.000 0.070 C6 C7 #10 H73 1 1 5 0 111.249 0.700 0.029 0.011 0.227 H73 C7 #10 C6 5 1 1 0 111.249 0.700 0.003 0.000 0.070 H71 C7 #10 H72 5 1 5 0 107.764 -1.072 0.003 -0.001 0.115 H72 C7 #10 H71 5 1 5 0 107.764 -1.072 0.003 -0.001 0.115 H71 C7 #10 H73 5 1 5 0 107.331 -1.505 0.003 -0.001 0.115 H73 C7 #10 H71 5 1 5 0 107.331 -1.505 0.003 -0.001 0.115 H72 C7 #10 H73 5 1 5 0 107.763 -1.073 0.003 -0.001 0.115 H73 C7 #10 H72 5 1 5 0 107.763 -1.073 0.003 -0.001 0.115 C6 C8 #11 H81 1 1 5 0 111.231 0.682 0.027 0.010 0.227 H81 C8 #11 C6 5 1 1 0 111.231 0.682 0.003 0.000 0.070 C6 C8 #11 H82 1 1 5 0 111.631 1.082 0.027 0.016 0.227 H82 C8 #11 C6 5 1 1 0 111.631 1.082 0.003 0.001 0.070 C6 C8 #11 H83 1 1 5 0 111.049 0.500 0.027 0.008 0.227 H83 C8 #11 C6 5 1 1 0 111.049 0.500 0.003 0.000 0.070 H81 C8 #11 H82 5 1 5 0 107.543 -1.293 0.003 -0.001 0.115 H82 C8 #11 H81 5 1 5 0 107.543 -1.293 0.003 -0.001 0.115 H81 C8 #11 H83 5 1 5 0 108.004 -0.832 0.003 -0.001 0.115 H83 C8 #11 H81 5 1 5 0 108.004 -0.832 0.003 -0.001 0.115 H82 C8 #11 H83 5 1 5 0 107.188 -1.648 0.003 -0.001 0.115 H83 C8 #11 H82 5 1 5 0 107.188 -1.648 0.003 -0.001 0.115 C6 C9 #12 H91 1 1 5 0 111.047 0.498 0.026 0.007 0.227 H91 C9 #12 C6 5 1 1 0 111.047 0.498 0.003 0.000 0.070 C6 C9 #12 H92 1 1 5 0 111.618 1.069 0.026 0.016 0.227 H92 C9 #12 C6 5 1 1 0 111.618 1.069 0.003 0.001 0.070 C6 C9 #12 H93 1 1 5 0 111.229 0.680 0.026 0.010 0.227 H93 C9 #12 C6 5 1 1 0 111.229 0.680 0.003 0.000 0.070 H91 C9 #12 H92 5 1 5 0 107.193 -1.643 0.003 -0.001 0.115 H92 C9 #12 H91 5 1 5 0 107.193 -1.643 0.003 -0.001 0.115 H91 C9 #12 H93 5 1 5 0 108.003 -0.833 0.003 -0.001 0.115 H93 C9 #12 H91 5 1 5 0 108.003 -0.833 0.003 -0.001 0.115 H92 C9 #12 H93 5 1 5 0 107.556 -1.280 0.003 -0.001 0.115 H93 C9 #12 H92 5 1 5 0 107.556 -1.280 0.003 -0.001 0.115 C3 C10 #13 C11 30 2 1 0 123.085 -1.520 0.013 -0.015 0.300 C11 C10 #13 C3 1 2 30 0 123.085 -1.520 0.024 -0.027 0.300 C3 C10 #13 C12 30 2 1 0 122.624 -1.981 0.013 -0.020 0.300 C12 C10 #13 C3 1 2 30 0 122.624 -1.981 0.023 -0.034 0.300 C11 C10 #13 C12 1 2 1 0 114.291 -3.752 0.024 -0.057 0.250 C12 C10 #13 C11 1 2 1 0 114.291 -3.752 0.023 -0.054 0.250 C10 C11 #14 H111 2 1 5 0 112.605 2.313 0.024 0.033 0.234 H111 C11 #14 C10 5 1 2 0 112.605 2.313 0.001 0.000 0.088 C10 C11 #14 H112 2 1 5 0 110.186 -0.106 0.024 -0.001 0.234 H112 C11 #14 C10 5 1 2 0 110.186 -0.106 0.002 0.000 0.088 C10 C11 #14 H113 2 1 5 0 110.176 -0.116 0.024 -0.002 0.234 H113 C11 #14 C10 5 1 2 0 110.176 -0.116 0.002 0.000 0.088 H111 C11 #14 H112 5 1 5 0 107.717 -1.119 0.001 0.000 0.115 H112 C11 #14 H111 5 1 5 0 107.717 -1.119 0.002 -0.001 0.115 H111 C11 #14 H113 5 1 5 0 107.575 -1.261 0.001 0.000 0.115 H113 C11 #14 H111 5 1 5 0 107.575 -1.261 0.002 -0.001 0.115 H112 C11 #14 H113 5 1 5 0 108.445 -0.391 0.002 0.000 0.115 H113 C11 #14 H112 5 1 5 0 108.445 -0.391 0.002 0.000 0.115 C10 C12 #15 H121 2 1 5 0 112.287 1.995 0.023 0.027 0.234 H121 C12 #15 C10 5 1 2 0 112.287 1.995 0.001 0.001 0.088 C10 C12 #15 H122 2 1 5 0 110.264 -0.028 0.023 0.000 0.234 H122 C12 #15 C10 5 1 2 0 110.264 -0.028 0.002 0.000 0.088 C10 C12 #15 H123 2 1 5 0 110.256 -0.036 0.023 0.000 0.234 H123 C12 #15 C10 5 1 2 0 110.256 -0.036 0.002 0.000 0.088 H121 C12 #15 H122 5 1 5 0 107.806 -1.030 0.001 0.000 0.115 H122 C12 #15 H121 5 1 5 0 107.806 -1.030 0.002 -0.001 0.115 H121 C12 #15 H123 5 1 5 0 107.583 -1.253 0.001 -0.001 0.115 H123 C12 #15 H121 5 1 5 0 107.583 -1.253 0.002 -0.001 0.115 H122 C12 #15 H123 5 1 5 0 108.517 -0.319 0.002 0.000 0.115 H123 C12 #15 H122 5 1 5 0 108.517 -0.319 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1356 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C4 H1 #16 3 10 20 28 -39.786 -0.694 -0.020 C2 N1 H1 C4 #5 3 10 28 20 45.482 -0.907 -0.020 C4 N1 H1 C2 #2 20 10 28 3 -53.112 -1.237 -0.020 N1 C2 O2 C3 #4 10 3 7 30 -2.937 0.022 0.116 N1 C2 C3 O2 #3 10 3 30 7 2.193 0.012 0.116 O2 C2 C3 N1 #1 7 3 30 10 -3.179 0.026 0.116 C2 C3 C4 C10 #13 3 30 20 2 1.372 0.000 0.010 C2 C3 C10 C4 #5 3 30 2 20 -1.955 0.001 0.010 C4 C3 C10 C2 #2 20 30 2 3 2.029 0.001 0.010 O4 C5 O5 C6 #9 6 3 7 1 0.288 0.000 0.141 O4 C5 C6 O5 #8 6 3 1 7 -0.255 0.000 0.141 O5 C5 C6 O4 #6 7 3 1 6 0.291 0.000 0.141 C3 C10 C11 C12 #15 30 2 1 1 0.132 0.000 0.030 C3 C10 C12 C11 #14 30 2 1 1 -0.131 0.000 0.030 C11 C10 C12 C3 #4 1 2 1 30 0.121 0.000 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.7750 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #4 C4 10 3 30 20 4 -12.107 0.079 0.000 1.800 0.000 N1 C2 #2 C3 #4 C10 10 3 30 2 1 169.851 0.056 0.000 1.800 0.000 N1 C4 #5 C3 #4 C2 10 20 30 3 4 11.270 0.000 0.000 0.000 0.000 N1 C4 #5 C3 #4 C10 10 20 30 2 0 -170.762 0.000 0.000 0.000 0.000 N1 C4 #5 O4 #6 C5 10 20 6 3 0 -81.703 0.116 0.000 0.000 0.400 C2 N1 #1 C4 #5 C3 3 10 20 30 4 -12.118 0.000 0.000 0.000 0.000 C2 N1 #1 C4 #5 O4 3 10 20 6 0 -126.151 0.000 0.000 0.000 0.000 C2 N1 #1 C4 #5 H4 3 10 20 5 0 102.460 0.000 0.000 0.000 0.000 C2 C3 #4 C4 #5 O4 3 30 20 6 2 127.419 0.000 0.000 0.000 0.000 C2 C3 #4 C4 #5 H4 3 30 20 5 2 -101.839 0.000 0.000 0.000 0.000 C2 C3 #4 C10 #13 C11 3 30 2 1 0 -1.947 0.014 0.000 12.000 0.000 C2 C3 #4 C10 #13 C12 3 30 2 1 0 178.209 0.012 0.000 12.000 0.000 O2 C2 #2 N1 #1 C4 7 3 10 20 0 -164.465 0.430 0.000 6.000 0.000 O2 C2 #2 N1 #1 H1 7 3 10 28 0 -30.038 2.359 1.435 4.975 -0.454 O2 C2 #2 C3 #4 C4 7 3 30 20 1 164.713 0.125 0.000 1.800 0.000 O2 C2 #2 C3 #4 C10 7 3 30 2 1 -13.330 0.096 0.000 1.800 0.000 C3 C2 #2 N1 #1 C4 30 3 10 20 4 12.597 0.285 0.000 6.000 0.000 C3 C2 #2 N1 #1 H1 30 3 10 28 2 147.024 1.777 0.000 6.000 0.000 C3 C4 #5 N1 #1 H1 30 20 10 28 0 -138.887 0.000 0.000 0.000 0.000 C3 C4 #5 O4 #6 C5 30 20 6 3 0 -178.326 0.001 0.000 0.000 0.400 C3 C10 #13 C11 #14 H111 30 2 1 5 0 -0.942 -0.650 0.000 0.000 -0.650 C3 C10 #13 C11 #14 H112 30 2 1 5 0 119.342 -0.650 0.000 0.000 -0.650 C3 C10 #13 C11 #14 H113 30 2 1 5 0 -121.039 -0.650 0.000 0.000 -0.650 C3 C10 #13 C12 #15 H121 30 2 1 5 0 -1.751 -0.649 0.000 0.000 -0.650 C3 C10 #13 C12 #15 H122 30 2 1 5 0 118.488 -0.649 0.000 0.000 -0.650 C3 C10 #13 C12 #15 H123 30 2 1 5 0 -121.703 -0.649 0.000 0.000 -0.650 C4 C3 #4 C10 #13 C11 20 30 2 1 0 -179.052 0.003 0.000 12.000 0.000 C4 C3 #4 C10 #13 C12 20 30 2 1 0 1.105 0.004 0.000 12.000 0.000 C4 O4 #6 C5 #7 O5 20 6 3 7 0 -2.101 0.310 0.700 6.500 -0.400 C4 O4 #6 C5 #7 C6 20 6 3 1 0 178.207 0.005 0.000 5.500 0.000 O4 C4 #5 N1 #1 H1 6 20 10 28 0 107.080 0.000 0.000 0.000 0.000 O4 C4 #5 C3 #4 C10 6 20 30 2 0 -54.613 0.000 0.000 0.000 0.000 O4 C5 #7 C6 #9 C7 6 3 1 1 0 179.694 0.000 -0.117 -0.333 0.202 O4 C5 #7 C6 #9 C8 6 3 1 1 0 60.237 -0.338 -0.117 -0.333 0.202 O4 C5 #7 C6 #9 C9 6 3 1 1 0 -60.868 -0.341 -0.117 -0.333 0.202 C5 O4 #6 C4 #5 H4 3 6 20 5 0 49.938 0.027 0.000 0.000 0.400 C5 C6 #9 C7 #10 H71 3 1 1 5 0 -59.829 -0.149 -0.256 0.058 0.000 C5 C6 #9 C7 #10 H72 3 1 1 5 0 179.977 0.000 -0.256 0.058 0.000 C5 C6 #9 C7 #10 H73 3 1 1 5 0 59.784 -0.149 -0.256 0.058 0.000 C5 C6 #9 C8 #11 H81 3 1 1 5 0 176.663 0.000 -0.256 0.058 0.000 C5 C6 #9 C8 #11 H82 3 1 1 5 0 -63.210 -0.139 -0.256 0.058 0.000 C5 C6 #9 C8 #11 H83 3 1 1 5 0 56.344 -0.159 -0.256 0.058 0.000 C5 C6 #9 C9 #12 H91 3 1 1 5 0 -56.379 -0.159 -0.256 0.058 0.000 C5 C6 #9 C9 #12 H92 3 1 1 5 0 63.171 -0.140 -0.256 0.058 0.000 C5 C6 #9 C9 #12 H93 3 1 1 5 0 -176.695 0.000 -0.256 0.058 0.000 O5 C5 #7 C6 #9 C7 7 3 1 1 0 0.005 1.150 0.825 0.139 0.325 O5 C5 #7 C6 #9 C8 7 3 1 1 0 -119.451 0.640 0.825 0.139 0.325 O5 C5 #7 C6 #9 C9 7 3 1 1 0 119.444 0.640 0.825 0.139 0.325 C7 C6 #9 C8 #11 H81 1 1 1 5 0 56.930 0.053 0.639 -0.630 0.264 C7 C6 #9 C8 #11 H82 1 1 1 5 0 177.057 0.000 0.639 -0.630 0.264 C7 C6 #9 C8 #11 H83 1 1 1 5 0 -63.389 -0.039 0.639 -0.630 0.264 C7 C6 #9 C9 #12 H91 1 1 1 5 0 63.333 -0.038 0.639 -0.630 0.264 C7 C6 #9 C9 #12 H92 1 1 1 5 0 -177.116 0.000 0.639 -0.630 0.264 C7 C6 #9 C9 #12 H93 1 1 1 5 0 -56.983 0.052 0.639 -0.630 0.264 C8 C6 #9 C7 #10 H71 1 1 1 5 0 59.881 0.008 0.639 -0.630 0.264 C8 C6 #9 C7 #10 H72 1 1 1 5 0 -60.312 0.002 0.639 -0.630 0.264 C8 C6 #9 C7 #10 H73 1 1 1 5 0 179.495 0.000 0.639 -0.630 0.264 C8 C6 #9 C9 #12 H91 1 1 1 5 0 -176.894 0.000 0.639 -0.630 0.264 C8 C6 #9 C9 #12 H92 1 1 1 5 0 -57.344 0.047 0.639 -0.630 0.264 C8 C6 #9 C9 #12 H93 1 1 1 5 0 62.790 -0.031 0.639 -0.630 0.264 C9 C6 #9 C7 #10 H71 1 1 1 5 0 -179.493 0.000 0.639 -0.630 0.264 C9 C6 #9 C7 #10 H72 1 1 1 5 0 60.313 0.002 0.639 -0.630 0.264 C9 C6 #9 C7 #10 H73 1 1 1 5 0 -59.880 0.008 0.639 -0.630 0.264 C9 C6 #9 C8 #11 H81 1 1 1 5 0 -62.847 -0.032 0.639 -0.630 0.264 C9 C6 #9 C8 #11 H82 1 1 1 5 0 57.280 0.048 0.639 -0.630 0.264 C9 C6 #9 C8 #11 H83 1 1 1 5 0 176.835 0.000 0.639 -0.630 0.264 C10 C3 #4 C4 #5 H4 2 30 20 5 0 76.129 0.000 0.000 0.000 0.000 C11 C10 #13 C12 #15 H121 1 2 1 5 0 178.393 0.000 0.000 -0.184 0.220 C11 C10 #13 C12 #15 H122 1 2 1 5 0 -61.368 -0.141 0.000 -0.184 0.220 C11 C10 #13 C12 #15 H123 1 2 1 5 0 58.442 -0.133 0.000 -0.184 0.220 C12 C10 #13 C11 #14 H111 1 2 1 5 0 178.913 0.000 0.000 -0.184 0.220 C12 C10 #13 C11 #14 H112 1 2 1 5 0 -60.803 -0.140 0.000 -0.184 0.220 C12 C10 #13 C11 #14 H113 1 2 1 5 0 58.816 -0.134 0.000 -0.184 0.220 H1 N1 #1 C4 #5 H4 28 10 20 5 0 -24.309 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.1939 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -61.891 15.565 42.443 -26.878 -74.442 -3.014 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 O2 #3 3.238 0.057 0.402 -0.344 -26.808 3.747 0.067 O4 #6 C2 #2 3.193 0.144 0.559 -0.416 -21.959 3.799 0.067 C5 #7 N1 #1 3.115 0.501 1.138 -0.638 -33.964 3.938 0.070 C5 #7 C2 #2 4.187 -0.062 0.036 -0.098 36.204 3.984 0.068 C5 #7 C3 #4 3.698 -0.021 0.239 -0.260 -10.510 4.095 0.067 O5 #8 N1 #1 3.184 0.084 0.467 -0.382 38.331 3.717 0.070 O5 #8 C3 #4 4.165 -0.054 0.027 -0.081 10.778 3.916 0.061 O5 #8 C4 #5 2.658 2.031 3.254 -1.223 -32.549 3.747 0.067 C6 #9 N1 #1 4.445 -0.047 0.013 -0.061 -2.952 3.914 0.070 C6 #9 C4 #5 3.705 -0.056 0.146 -0.202 2.512 3.938 0.068 C7 #10 O4 #6 3.714 -0.068 0.083 -0.150 0.000 3.771 0.068 C7 #10 O5 #8 2.780 1.189 2.107 -0.918 0.000 3.747 0.067 C8 #11 C4 #5 4.213 -0.059 0.028 -0.087 0.000 3.938 0.068 C8 #11 O4 #6 2.876 0.844 1.630 -0.786 0.000 3.771 0.068 C8 #11 O5 #8 3.471 -0.045 0.174 -0.219 0.000 3.747 0.067 C9 #12 C4 #5 4.192 -0.060 0.030 -0.090 0.000 3.938 0.068 C9 #12 O4 #6 2.881 0.823 1.600 -0.777 0.000 3.771 0.068 C9 #12 O5 #8 3.471 -0.045 0.174 -0.219 0.000 3.747 0.067 C10 #13 N1 #1 3.355 0.210 0.675 -0.465 11.756 4.055 0.068 C10 #13 O2 #3 3.298 0.124 0.496 -0.372 10.407 3.916 0.061 C10 #13 O4 #6 3.263 0.186 0.609 -0.424 7.524 3.936 0.063 C10 #13 C5 #7 4.579 -0.049 0.016 -0.064 -11.602 4.095 0.067 C11 #14 N1 #1 4.331 -0.053 0.019 -0.072 -6.862 3.914 0.070 C11 #14 C2 #2 3.213 0.315 0.842 -0.528 7.395 3.961 0.068 C11 #14 O2 #3 3.403 -0.028 0.221 -0.249 -7.575 3.747 0.067 C11 #14 C4 #5 4.000 -0.067 0.055 -0.122 5.277 3.938 0.068 C12 #15 N1 #1 4.384 -0.050 0.016 -0.066 -6.779 3.914 0.070 C12 #15 C2 #2 3.927 -0.068 0.076 -0.143 6.067 3.961 0.068 C12 #15 C4 #5 3.282 0.178 0.621 -0.443 6.414 3.938 0.068 C12 #15 O4 #6 3.422 -0.027 0.228 -0.256 -5.391 3.771 0.068 H1 #16 C3 #4 2.923 0.035 0.203 -0.169 -7.439 3.403 0.031 H1 #16 C5 #7 3.514 -0.029 0.014 -0.043 22.720 3.299 0.033 H4 #17 C2 #2 2.698 0.485 0.862 -0.376 0.000 3.633 0.027 H4 #17 C5 #7 2.604 0.746 1.219 -0.472 0.000 3.633 0.027 H4 #17 O5 #8 2.523 0.398 0.795 -0.396 0.000 3.280 0.036 H4 #17 C10 #13 3.185 0.054 0.207 -0.153 0.000 3.793 0.025 H4 #17 C12 #15 3.594 -0.028 0.029 -0.057 0.000 3.599 0.028 H4 #17 H1 #16 2.527 -0.008 0.073 -0.081 0.000 2.792 0.021 H71 #18 C5 #7 2.760 0.360 0.685 -0.326 0.000 3.633 0.027 H71 #18 O5 #8 2.737 0.093 0.328 -0.235 0.000 3.280 0.036 H71 #18 C8 #11 2.755 0.332 0.649 -0.318 0.000 3.599 0.028 H71 #18 C9 #12 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H72 #19 C5 #7 3.471 -0.025 0.049 -0.074 0.000 3.633 0.027 H72 #19 C8 #11 2.759 0.325 0.639 -0.315 0.000 3.599 0.028 H72 #19 C9 #12 2.759 0.325 0.639 -0.315 0.000 3.599 0.028 H73 #20 C5 #7 2.760 0.360 0.686 -0.326 0.000 3.633 0.027 H73 #20 O5 #8 2.736 0.093 0.329 -0.235 0.000 3.280 0.036 H73 #20 C8 #11 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H73 #20 C9 #12 2.755 0.332 0.649 -0.318 0.000 3.599 0.028 H81 #21 C5 #7 3.468 -0.025 0.050 -0.074 0.000 3.633 0.027 H81 #21 C7 #10 2.730 0.376 0.713 -0.337 0.000 3.599 0.028 H81 #21 C9 #12 2.803 0.258 0.542 -0.284 0.000 3.599 0.028 H81 #21 H71 #18 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H81 #21 H72 #19 2.532 0.031 0.153 -0.122 0.000 2.970 0.022 H82 #22 O4 #6 2.613 0.281 0.618 -0.337 0.000 3.325 0.035 H82 #22 C5 #7 2.791 0.309 0.612 -0.303 0.000 3.633 0.027 H82 #22 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H82 #22 C9 #12 2.764 0.315 0.626 -0.310 0.000 3.599 0.028 H83 #23 O4 #6 3.198 -0.033 0.058 -0.091 0.000 3.325 0.035 H83 #23 C5 #7 2.727 0.424 0.776 -0.352 0.000 3.633 0.027 H83 #23 O5 #8 3.424 -0.034 0.021 -0.055 0.000 3.280 0.036 H83 #23 C7 #10 2.780 0.291 0.590 -0.299 0.000 3.599 0.028 H83 #23 C9 #12 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H83 #23 H71 #18 2.582 0.014 0.121 -0.107 0.000 2.970 0.022 H91 #24 O4 #6 3.206 -0.034 0.056 -0.089 0.000 3.325 0.035 H91 #24 C5 #7 2.726 0.425 0.778 -0.353 0.000 3.633 0.027 H91 #24 O5 #8 3.423 -0.034 0.021 -0.055 0.000 3.280 0.036 H91 #24 C7 #10 2.779 0.292 0.591 -0.300 0.000 3.599 0.028 H91 #24 C8 #11 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H91 #24 H72 #19 3.151 -0.019 0.010 -0.029 0.000 2.970 0.022 H91 #24 H73 #20 2.581 0.014 0.122 -0.107 0.000 2.970 0.022 H92 #25 C4 #5 3.884 -0.024 0.010 -0.034 0.000 3.599 0.028 H92 #25 O4 #6 2.618 0.273 0.606 -0.333 0.000 3.325 0.035 H92 #25 C5 #7 2.789 0.311 0.615 -0.304 0.000 3.633 0.027 H92 #25 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H92 #25 C8 #11 2.765 0.315 0.625 -0.310 0.000 3.599 0.028 H92 #25 H81 #21 3.143 -0.019 0.010 -0.030 0.000 2.970 0.022 H92 #25 H82 #22 2.556 0.022 0.137 -0.115 0.000 2.970 0.022 H93 #26 C5 #7 3.467 -0.025 0.050 -0.075 0.000 3.633 0.027 H93 #26 C7 #10 2.730 0.375 0.712 -0.336 0.000 3.599 0.028 H93 #26 C8 #11 2.802 0.258 0.543 -0.285 0.000 3.599 0.028 H93 #26 H72 #19 2.532 0.031 0.152 -0.122 0.000 2.970 0.022 H93 #26 H73 #20 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H93 #26 H81 #21 2.639 0.000 0.093 -0.093 0.000 2.970 0.022 H93 #26 H82 #22 3.141 -0.019 0.010 -0.030 0.000 2.970 0.022 H111 #27 C2 #2 2.830 0.251 0.528 -0.277 0.000 3.633 0.027 H111 #27 O2 #3 2.658 0.170 0.453 -0.283 0.000 3.280 0.036 H111 #27 C3 #4 2.663 0.842 1.325 -0.483 0.000 3.793 0.025 H111 #27 C12 #15 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H112 #28 C3 #4 3.211 0.043 0.188 -0.145 0.000 3.793 0.025 H112 #28 C12 #15 2.798 0.264 0.552 -0.287 0.000 3.599 0.028 H113 #29 C3 #4 3.220 0.040 0.182 -0.143 0.000 3.793 0.025 H113 #29 C12 #15 2.782 0.287 0.585 -0.298 0.000 3.599 0.028 H121 #30 C3 #4 2.648 0.895 1.396 -0.500 0.000 3.793 0.025 H121 #30 C4 #5 2.879 0.167 0.406 -0.239 0.000 3.599 0.028 H121 #30 O4 #6 2.771 0.093 0.324 -0.231 0.000 3.325 0.035 H121 #30 C5 #7 3.800 -0.026 0.015 -0.041 0.000 3.633 0.027 H121 #30 C8 #11 3.863 -0.024 0.011 -0.035 0.000 3.599 0.028 H121 #30 C11 #14 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H121 #30 H4 #17 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H121 #30 H82 #22 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H122 #31 C3 #4 3.202 0.047 0.195 -0.148 0.000 3.793 0.025 H122 #31 C11 #14 2.803 0.257 0.541 -0.284 0.000 3.599 0.028 H122 #31 H113 #29 2.610 0.007 0.107 -0.100 0.000 2.970 0.022 H123 #32 C3 #4 3.220 0.040 0.183 -0.143 0.000 3.793 0.025 H123 #32 C11 #14 2.781 0.290 0.589 -0.299 0.000 3.599 0.028 H123 #32 H112 #28 2.602 0.009 0.111 -0.102 0.000 2.970 0.022 H123 #32 H113 #29 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-PHENYLSULFONYL-3,5-DINITROTHIOPHENE 981051410 New Structure Name/Conformational Index: DIMYIH10 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 19 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C2 #1 C5A C3 #2 C5B C4 #3 C5B C5 #4 C5A C6 #5 CB C7 #6 CB C8 #7 CB C9 #8 CB C10 #9 CB C11 #10 CB N1 #11 NO2 N2 #12 NO2 O1 #13 O2N O2 #14 O2N O3 #15 O2N O4 #16 O2N O5 #17 O2S O6 #18 O2S S1 #19 STHI S2 #20 SO2 H4 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C2 #1 63 C3 #2 64 C4 #3 64 C5 #4 63 C6 #5 37 C7 #6 37 C8 #7 37 C9 #8 37 C10 #9 37 C11 #10 37 N1 #11 45 N2 #12 45 O1 #13 32 O2 #14 32 O3 #15 32 O4 #16 32 O5 #17 32 O6 #18 32 S1 #19 44 S2 #20 18 H4 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000 C6 #5 0.000 C7 #6 0.000 C8 #7 0.000 C9 #8 0.000 C10 #9 0.000 C11 #10 0.000 N1 #11 0.000 N2 #12 0.000 O1 #13 0.000 O2 #14 0.000 O3 #15 0.000 O4 #16 0.000 O5 #17 0.000 O6 #18 0.000 S1 #19 0.000 S2 #20 0.000 H4 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C2 #1 -0.022 C3 #2 0.079 C4 #3 -0.150 C5 #4 0.120 C6 #5 -0.009 C7 #6 -0.150 C8 #7 -0.150 C9 #8 -0.150 C10 #9 -0.150 C11 #10 -0.150 N1 #11 0.961 N2 #12 0.960 O1 #13 -0.520 O2 #14 -0.520 O3 #15 -0.520 O4 #16 -0.520 O5 #17 -0.650 O6 #18 -0.650 S1 #19 -0.080 S2 #20 1.371 H4 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150 H10 #25 0.150 H11 #26 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 61.29057 Bond Stretching 2.11236 Angle Bending 6.71523 Out-of-Plane Bending 0.16394 Stretch-Bend 0.11180 Bond Torsion Rotatable Bonds -1.00621 Ring Bonds 0.24021 Total Torsion -0.76600 Nonbonded vdW Repulsion 57.34946 vdW Attraction -33.06320 Net vdW 24.28626 Electrostatic 28.66699 RMS gradient = 3.58E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C2 #1 C3 #2 63 64 0 1.383 1.377 0.006 0.016 7.118 C2 #1 S1 #19 63 44 0 1.718 1.717 0.001 0.000 3.589 C2 #1 S2 #20 63 18 0 1.780 1.749 0.031 0.223 3.524 C3 #2 C4 #3 64 64 0 1.433 1.418 0.015 0.069 4.313 C3 #2 N1 #11 64 45 0 1.435 1.413 0.022 0.168 5.076 C4 #3 C5 #4 64 63 0 1.377 1.377 0.000 0.000 7.118 C4 #3 H4 #21 64 5 0 1.086 1.080 0.006 0.015 5.506 C5 #4 N2 #12 63 45 0 1.442 1.411 0.031 0.328 5.119 C5 #4 S1 #19 63 44 0 1.697 1.717 -0.020 0.104 3.589 C6 #5 C7 #6 37 37 0 1.399 1.374 0.025 0.243 5.573 C6 #5 C11 #10 37 37 0 1.397 1.374 0.023 0.200 5.573 C6 #5 S2 #20 37 18 0 1.769 1.770 -0.001 0.000 3.281 C7 #6 C8 #7 37 37 0 1.395 1.374 0.021 0.166 5.573 C7 #6 H7 #22 37 5 0 1.088 1.084 0.004 0.006 5.306 C8 #7 C9 #8 37 37 0 1.395 1.374 0.021 0.178 5.573 C8 #7 H8 #23 37 5 0 1.088 1.084 0.004 0.005 5.306 C9 #8 C10 #9 37 37 0 1.396 1.374 0.022 0.180 5.573 C9 #8 H9 #24 37 5 0 1.088 1.084 0.004 0.006 5.306 C10 #9 C11 #10 37 37 0 1.395 1.374 0.021 0.167 5.573 C10 #9 H10 #25 37 5 0 1.088 1.084 0.004 0.006 5.306 C11 #10 H11 #26 37 5 0 1.089 1.084 0.005 0.008 5.306 N1 #11 O1 #13 45 32 0 1.235 1.233 0.002 0.002 9.420 N1 #11 O2 #14 45 32 0 1.235 1.233 0.002 0.002 9.420 N2 #12 O3 #15 45 32 0 1.237 1.233 0.004 0.013 9.420 N2 #12 O4 #16 45 32 0 1.236 1.233 0.003 0.006 9.420 O5 #17 S2 #20 32 18 0 1.449 1.450 -0.001 0.001 10.748 O6 #18 S2 #20 32 18 0 1.448 1.450 -0.002 0.002 10.748 TOTAL BOND STRAIN ENERGY = 2.1124 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 C2 #1 S1 64 63 44 0 110.918 108.480 2.438 0.109 0.853 C3 C2 #1 S2 64 63 18 0 132.296 135.028 -2.732 0.123 0.740 S1 C2 #1 S2 44 63 18 0 116.774 116.077 0.697 0.012 1.110 C2 C3 #2 C4 63 64 64 0 112.706 108.239 4.467 0.367 0.866 C2 C3 #2 N1 63 64 45 0 123.227 120.063 3.164 0.211 0.981 C4 C3 #2 N1 64 64 45 0 124.067 123.014 1.053 0.022 0.921 C3 C4 #3 C5 64 64 63 0 111.176 108.239 2.937 0.160 0.866 C3 C4 #3 H4 64 64 5 0 124.638 127.405 -2.767 0.093 0.546 C5 C4 #3 H4 63 64 5 0 124.179 126.170 -1.991 0.044 0.501 C4 C5 #4 N2 64 63 45 0 126.525 122.725 3.800 0.290 0.940 C4 C5 #4 S1 64 63 44 0 112.735 108.480 4.255 0.328 0.853 N2 C5 #4 S1 45 63 44 0 120.738 114.633 6.105 0.880 1.125 C7 C6 #5 C11 37 37 37 0 120.647 119.977 0.670 0.007 0.669 C7 C6 #5 S2 37 37 18 0 119.171 113.991 5.180 0.583 1.029 C11 C6 #5 S2 37 37 18 0 120.142 113.991 6.151 0.817 1.029 C6 C7 #6 C8 37 37 37 0 119.499 119.977 -0.478 0.003 0.669 C6 C7 #6 H7 37 37 5 0 121.128 120.571 0.557 0.004 0.563 C8 C7 #6 H7 37 37 5 0 119.367 120.571 -1.204 0.018 0.563 C7 C8 #7 C9 37 37 37 0 120.017 119.977 0.040 0.000 0.669 C7 C8 #7 H8 37 37 5 0 120.105 120.571 -0.466 0.003 0.563 C9 C8 #7 H8 37 37 5 0 119.874 120.571 -0.697 0.006 0.563 C8 C9 #8 C10 37 37 37 0 120.250 119.977 0.273 0.001 0.669 C8 C9 #8 H9 37 37 5 0 119.920 120.571 -0.651 0.005 0.563 C10 C9 #8 H9 37 37 5 0 119.827 120.571 -0.744 0.007 0.563 C9 C10 #9 C11 37 37 37 0 120.105 119.977 0.128 0.000 0.669 C9 C10 #9 H10 37 37 5 0 119.976 120.571 -0.595 0.004 0.563 C11 C10 #9 H10 37 37 5 0 119.918 120.571 -0.653 0.005 0.563 C6 C11 #10 C10 37 37 37 0 119.460 119.977 -0.517 0.004 0.669 C6 C11 #10 H11 37 37 5 0 121.186 120.571 0.615 0.005 0.563 C10 C11 #10 H11 37 37 5 0 119.354 120.571 -1.217 0.018 0.563 C3 N1 #11 O1 64 45 32 0 116.438 116.908 -0.470 0.006 1.330 C3 N1 #11 O2 64 45 32 0 116.382 116.908 -0.526 0.008 1.330 O1 N1 #11 O2 32 45 32 0 127.031 128.036 -1.005 0.033 1.467 C5 N2 #12 O3 63 45 32 0 115.994 116.765 -0.771 0.017 1.335 C5 N2 #12 O4 63 45 32 0 118.270 116.765 1.505 0.066 1.335 O3 N2 #12 O4 32 45 32 0 125.734 128.036 -2.302 0.173 1.467 C2 S1 #19 C5 63 44 63 0 92.385 88.495 3.890 0.633 1.962 C2 S2 #20 C6 63 18 37 0 106.369 102.735 3.634 0.339 1.202 C2 S2 #20 O5 63 18 32 0 106.492 103.212 3.280 0.362 1.571 C2 S2 #20 O6 63 18 32 0 104.090 103.212 0.878 0.026 1.571 C6 S2 #20 O5 37 18 32 0 108.223 105.280 2.943 0.278 1.497 C6 S2 #20 O6 37 18 32 0 109.771 105.280 4.491 0.641 1.497 O5 S2 #20 O6 32 18 32 0 120.911 120.924 -0.013 0.000 1.569 TOTAL ANGLE STRAIN ENERGY = 6.7152 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 C2 #1 S1 64 63 44 0 110.918 2.438 0.006 0.015 0.426 S1 C2 #1 C3 44 63 64 0 110.918 2.438 0.001 0.004 0.581 C3 C2 #1 S2 64 63 18 0 132.296 -2.732 0.006 -0.012 0.300 S2 C2 #1 C3 18 63 64 0 132.296 -2.732 0.031 -0.105 0.500 S1 C2 #1 S2 44 63 18 0 116.774 0.697 0.001 0.001 0.500 S2 C2 #1 S1 18 63 44 0 116.774 0.697 0.031 0.027 0.500 C2 C3 #2 C4 63 64 64 0 112.706 4.467 0.006 0.013 0.206 C4 C3 #2 C2 64 64 63 0 112.706 4.467 0.015 0.005 0.030 C2 C3 #2 N1 63 64 45 0 123.227 3.164 0.006 0.014 0.300 N1 C3 #2 C2 45 64 63 0 123.227 3.164 0.022 0.052 0.300 C4 C3 #2 N1 64 64 45 0 124.067 1.053 0.015 0.012 0.300 N1 C3 #2 C4 45 64 64 0 124.067 1.053 0.022 0.017 0.300 C3 C4 #3 C5 64 64 63 0 111.176 2.937 0.015 0.003 0.030 C5 C4 #3 C3 63 64 64 0 111.176 2.937 0.000 0.000 0.206 C3 C4 #3 H4 64 64 5 0 124.638 -2.767 0.015 -0.039 0.369 H4 C4 #3 C3 5 64 64 0 124.638 -2.767 0.006 -0.004 0.085 C5 C4 #3 H4 63 64 5 0 124.179 -1.991 0.000 -0.001 0.345 H4 C4 #3 C5 5 64 63 0 124.179 -1.991 0.006 -0.003 0.086 C4 C5 #4 N2 64 63 45 0 126.525 3.800 0.000 0.001 0.300 N2 C5 #4 C4 45 63 64 0 126.525 3.800 0.031 0.088 0.300 C4 C5 #4 S1 64 63 44 0 112.735 4.255 0.000 0.001 0.426 S1 C5 #4 C4 44 63 64 0 112.735 4.255 -0.020 -0.122 0.581 N2 C5 #4 S1 45 63 44 0 120.738 6.105 0.031 0.142 0.300 S1 C5 #4 N2 44 63 45 0 120.738 6.105 -0.020 -0.151 0.500 C7 C6 #5 C11 37 37 37 0 120.647 0.670 0.025 -0.017 -0.411 C11 C6 #5 C7 37 37 37 0 120.647 0.670 0.023 -0.016 -0.411 C7 C6 #5 S2 37 37 18 0 119.171 5.180 0.025 0.098 0.300 S2 C6 #5 C7 18 37 37 0 119.171 5.180 -0.001 -0.004 0.500 C11 C6 #5 S2 37 37 18 0 120.142 6.151 0.023 0.106 0.300 S2 C6 #5 C11 18 37 37 0 120.142 6.151 -0.001 -0.005 0.500 C6 C7 #6 C8 37 37 37 0 119.499 -0.478 0.025 0.012 -0.411 C8 C7 #6 C6 37 37 37 0 119.499 -0.478 0.021 0.010 -0.411 C6 C7 #6 H7 37 37 5 0 121.128 0.557 0.025 0.009 0.250 H7 C7 #6 C6 5 37 37 0 121.128 0.557 0.004 0.002 0.279 C8 C7 #6 H7 37 37 5 0 119.367 -1.204 0.021 -0.016 0.250 H7 C7 #6 C8 5 37 37 0 119.367 -1.204 0.004 -0.003 0.279 C7 C8 #7 C9 37 37 37 0 120.017 0.040 0.021 -0.001 -0.411 C9 C8 #7 C7 37 37 37 0 120.017 0.040 0.021 -0.001 -0.411 C7 C8 #7 H8 37 37 5 0 120.105 -0.466 0.021 -0.006 0.250 H8 C8 #7 C7 5 37 37 0 120.105 -0.466 0.004 -0.001 0.279 C9 C8 #7 H8 37 37 5 0 119.874 -0.697 0.021 -0.009 0.250 H8 C8 #7 C9 5 37 37 0 119.874 -0.697 0.004 -0.002 0.279 C8 C9 #8 C10 37 37 37 0 120.250 0.273 0.021 -0.006 -0.411 C10 C9 #8 C8 37 37 37 0 120.250 0.273 0.022 -0.006 -0.411 C8 C9 #8 H9 37 37 5 0 119.920 -0.651 0.021 -0.009 0.250 H9 C9 #8 C8 5 37 37 0 119.920 -0.651 0.004 -0.002 0.279 C10 C9 #8 H9 37 37 5 0 119.827 -0.744 0.022 -0.010 0.250 H9 C9 #8 C10 5 37 37 0 119.827 -0.744 0.004 -0.002 0.279 C9 C10 #9 C11 37 37 37 0 120.105 0.128 0.022 -0.003 -0.411 C11 C10 #9 C9 37 37 37 0 120.105 0.128 0.021 -0.003 -0.411 C9 C10 #9 H10 37 37 5 0 119.976 -0.595 0.022 -0.008 0.250 H10 C10 #9 C9 5 37 37 0 119.976 -0.595 0.004 -0.002 0.279 C11 C10 #9 H10 37 37 5 0 119.918 -0.653 0.021 -0.009 0.250 H10 C10 #9 C11 5 37 37 0 119.918 -0.653 0.004 -0.002 0.279 C6 C11 #10 C10 37 37 37 0 119.460 -0.517 0.023 0.012 -0.411 C10 C11 #10 C6 37 37 37 0 119.460 -0.517 0.021 0.011 -0.411 C6 C11 #10 H11 37 37 5 0 121.186 0.615 0.023 0.009 0.250 H11 C11 #10 C6 5 37 37 0 121.186 0.615 0.005 0.002 0.279 C10 C11 #10 H11 37 37 5 0 119.354 -1.217 0.021 -0.016 0.250 H11 C11 #10 C10 5 37 37 0 119.354 -1.217 0.005 -0.004 0.279 C3 N1 #11 O1 64 45 32 0 116.438 -0.470 0.022 -0.008 0.300 O1 N1 #11 C3 32 45 64 0 116.438 -0.470 0.002 -0.001 0.300 C3 N1 #11 O2 64 45 32 0 116.382 -0.526 0.022 -0.009 0.300 O2 N1 #11 C3 32 45 64 0 116.382 -0.526 0.002 -0.001 0.300 O1 N1 #11 O2 32 45 32 0 127.031 -1.005 0.002 -0.001 0.300 O2 N1 #11 O1 32 45 32 0 127.031 -1.005 0.002 -0.001 0.300 C5 N2 #12 O3 63 45 32 0 115.994 -0.771 0.031 -0.018 0.300 O3 N2 #12 C5 32 45 63 0 115.994 -0.771 0.004 -0.003 0.300 C5 N2 #12 O4 63 45 32 0 118.270 1.505 0.031 0.035 0.300 O4 N2 #12 C5 32 45 63 0 118.270 1.505 0.003 0.003 0.300 O3 N2 #12 O4 32 45 32 0 125.734 -2.302 0.004 -0.008 0.300 O4 N2 #12 O3 32 45 32 0 125.734 -2.302 0.003 -0.005 0.300 C2 S1 #19 C5 63 44 63 0 92.385 3.890 0.001 0.007 0.591 C5 S1 #19 C2 63 44 63 0 92.385 3.890 -0.020 -0.113 0.591 C2 S2 #20 C6 63 18 37 0 106.369 3.634 0.031 0.084 0.300 C6 S2 #20 C2 37 18 63 0 106.369 3.634 -0.001 -0.002 0.300 C2 S2 #20 O5 63 18 32 0 106.492 3.280 0.031 0.075 0.300 O5 S2 #20 C2 32 18 63 0 106.492 3.280 -0.001 -0.002 0.300 C2 S2 #20 O6 63 18 32 0 104.090 0.878 0.031 0.020 0.300 O6 S2 #20 C2 32 18 63 0 104.090 0.878 -0.002 -0.001 0.300 C6 S2 #20 O5 37 18 32 0 108.223 2.943 -0.001 -0.001 0.300 O5 S2 #20 C6 32 18 37 0 108.223 2.943 -0.001 -0.002 0.300 C6 S2 #20 O6 37 18 32 0 109.771 4.491 -0.001 -0.002 0.300 O6 S2 #20 C6 32 18 37 0 109.771 4.491 -0.002 -0.006 0.300 O5 S2 #20 O6 32 18 32 0 120.911 -0.013 -0.001 0.000 0.404 O6 S2 #20 O5 32 18 32 0 120.911 -0.013 -0.002 0.000 0.404 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1118 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 C2 S1 S2 #20 64 63 44 18 1.000 0.001 0.050 C3 C2 S2 S1 #19 64 63 18 44 -1.262 0.002 0.050 S1 C2 S2 C3 #2 44 63 18 64 1.046 0.001 0.050 C2 C3 C4 N1 #11 63 64 64 45 -0.132 0.000 0.040 C2 C3 N1 C4 #3 63 64 45 64 0.146 0.000 0.040 C4 C3 N1 C2 #1 64 64 45 63 -0.147 0.000 0.040 C3 C4 C5 H4 #21 64 64 63 5 0.763 0.000 0.006 C3 C4 H4 C5 #4 64 64 5 63 -0.865 0.000 0.006 C5 C4 H4 C3 #2 63 64 5 64 0.860 0.000 0.006 C4 C5 N2 S1 #19 64 63 45 44 -0.433 0.000 0.050 C4 C5 S1 N2 #12 64 63 44 45 0.377 0.000 0.050 N2 C5 S1 C4 #3 45 63 44 64 -0.405 0.000 0.050 C7 C6 C11 S2 #20 37 37 37 18 2.010 0.003 0.035 C7 C6 S2 C11 #10 37 37 18 37 -1.981 0.003 0.035 C11 C6 S2 C7 #6 37 37 18 37 2.000 0.003 0.035 C6 C7 C8 H7 #22 37 37 37 5 -0.821 0.000 0.015 C6 C7 H7 C8 #7 37 37 5 37 0.835 0.000 0.015 C8 C7 H7 C6 #5 37 37 5 37 -0.820 0.000 0.015 C7 C8 C9 H8 #23 37 37 37 5 -0.563 0.000 0.015 C7 C8 H8 C9 #8 37 37 5 37 0.564 0.000 0.015 C9 C8 H8 C7 #6 37 37 5 37 -0.562 0.000 0.015 C8 C9 C10 H9 #24 37 37 37 5 -0.593 0.000 0.015 C8 C9 H9 C10 #9 37 37 5 37 0.591 0.000 0.015 C10 C9 H9 C8 #7 37 37 5 37 -0.590 0.000 0.015 C9 C10 C11 H10 #25 37 37 37 5 -0.260 0.000 0.015 C9 C10 H10 C11 #10 37 37 5 37 0.260 0.000 0.015 C11 C10 H10 C9 #8 37 37 5 37 -0.260 0.000 0.015 C6 C11 C10 H11 #26 37 37 37 5 -0.210 0.000 0.015 C6 C11 H11 C10 #9 37 37 5 37 0.214 0.000 0.015 C10 C11 H11 C6 #5 37 37 5 37 -0.210 0.000 0.015 C3 N1 O1 O2 #14 64 45 32 32 -3.696 0.045 0.150 C3 N1 O2 O1 #13 64 45 32 32 3.694 0.045 0.150 O1 N1 O2 C3 #2 32 45 32 64 -4.146 0.057 0.150 C5 N2 O3 O4 #16 63 45 32 32 -0.442 0.001 0.150 C5 N2 O4 O3 #15 63 45 32 32 0.451 0.001 0.150 O3 N2 O4 C5 #4 32 45 32 63 -0.489 0.001 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1639 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C2 C3 #2 C4 #3 C5 63 64 64 63 0 -2.299 0.011 0.000 7.000 0.000 C2 C3 #2 C4 #3 H4 63 64 64 5 0 178.628 0.004 0.000 7.000 0.000 C2 C3 #2 N1 #11 O1 63 64 45 32 0 49.969 1.055 0.000 1.800 0.000 C2 C3 #2 N1 #11 O2 63 64 45 32 0 -134.157 0.926 0.000 1.800 0.000 C2 S1 #19 C5 #4 C4 63 44 63 64 0 1.087 0.003 0.000 7.000 0.000 C2 S1 #19 C5 #4 N2 63 44 63 45 0 -179.351 0.001 0.000 7.000 0.000 C2 S2 #20 C6 #5 C7 63 18 37 37 0 -78.321 -1.215 0.000 -1.200 -0.300 C2 S2 #20 C6 #5 C11 63 18 37 37 0 103.970 -1.380 0.000 -1.200 -0.300 C3 C2 #1 S1 #19 C5 64 63 44 63 0 -2.387 0.012 0.000 7.000 0.000 C3 C2 #1 S2 #20 C6 64 63 18 37 0 -88.755 0.000 0.000 0.000 0.000 C3 C2 #1 S2 #20 O5 64 63 18 32 0 155.975 0.000 0.000 0.000 0.000 C3 C2 #1 S2 #20 O6 64 63 18 32 0 27.170 0.000 0.000 0.000 0.000 C3 C4 #3 C5 #4 N2 64 64 63 45 0 -179.066 0.002 0.000 7.000 0.000 C3 C4 #3 C5 #4 S1 64 64 63 44 0 0.464 0.000 0.000 7.000 0.000 C4 C3 #2 C2 #1 S1 64 64 63 44 0 3.074 0.020 0.000 7.000 0.000 C4 C3 #2 C2 #1 S2 64 64 63 18 0 -175.574 0.042 0.000 7.000 0.000 C4 C3 #2 N1 #11 O1 64 64 45 32 0 -130.207 1.050 0.000 1.800 0.000 C4 C3 #2 N1 #11 O2 64 64 45 32 0 45.667 0.921 0.000 1.800 0.000 C4 C5 #4 N2 #12 O3 64 63 45 32 0 -1.040 0.001 0.000 1.800 0.000 C4 C5 #4 N2 #12 O4 64 63 45 32 0 178.458 0.001 0.000 1.800 0.000 C5 C4 #3 C3 #2 N1 63 64 64 45 0 177.860 0.010 0.000 7.000 0.000 C5 S1 #19 C2 #1 S2 63 44 63 18 0 176.493 0.026 0.000 7.000 0.000 C6 C7 #6 C8 #7 C9 37 37 37 37 0 0.540 0.001 0.000 7.000 0.000 C6 C7 #6 C8 #7 H8 37 37 37 5 0 179.889 0.000 0.000 7.000 0.000 C6 C11 #10 C10 #9 C9 37 37 37 37 0 -0.745 0.001 0.000 7.000 0.000 C6 C11 #10 C10 #9 H10 37 37 37 5 0 179.556 0.000 0.000 7.000 0.000 C6 S2 #20 C2 #1 S1 37 18 63 44 0 92.658 0.000 0.000 0.000 0.000 C7 C6 #5 C11 #10 C10 37 37 37 37 0 1.749 0.007 0.000 7.000 0.000 C7 C6 #5 C11 #10 H11 37 37 37 5 0 -178.496 0.005 0.000 7.000 0.000 C7 C6 #5 S2 #20 O5 37 37 18 32 0 35.771 -0.701 -0.173 -0.965 -0.610 C7 C6 #5 S2 #20 O6 37 37 18 32 0 169.643 -0.076 -0.173 -0.965 -0.610 C7 C8 #7 C9 #8 C10 37 37 37 37 0 0.450 0.000 0.000 7.000 0.000 C7 C8 #7 C9 #8 H9 37 37 37 5 0 179.766 0.000 0.000 7.000 0.000 C8 C7 #6 C6 #5 C11 37 37 37 37 0 -1.648 0.006 0.000 7.000 0.000 C8 C7 #6 C6 #5 S2 37 37 37 18 0 -179.346 0.001 0.000 7.000 0.000 C8 C9 #8 C10 #9 C11 37 37 37 37 0 -0.348 0.000 0.000 7.000 0.000 C8 C9 #8 C10 #9 H10 37 37 37 5 0 179.352 0.001 0.000 7.000 0.000 C9 C8 #7 C7 #6 H7 37 37 37 5 0 -178.518 0.005 0.000 7.000 0.000 C9 C10 #9 C11 #10 H11 37 37 37 5 0 179.496 0.001 0.000 7.000 0.000 C10 C9 #8 C8 #7 H8 37 37 37 5 0 -178.901 0.003 0.000 7.000 0.000 C10 C11 #10 C6 #5 S2 37 37 37 18 0 179.425 0.001 0.000 7.000 0.000 C11 C6 #5 C7 #6 H7 37 37 37 5 0 177.392 0.014 0.000 7.000 0.000 C11 C6 #5 S2 #20 O5 37 37 18 32 0 -141.938 -0.815 -0.173 -0.965 -0.610 C11 C6 #5 S2 #20 O6 37 37 18 32 0 -8.066 -0.774 -0.173 -0.965 -0.610 C11 C10 #9 C9 #8 H9 37 37 37 5 0 -179.665 0.000 0.000 7.000 0.000 N1 C3 #2 C2 #1 S1 45 64 63 44 0 -177.083 0.018 0.000 7.000 0.000 N1 C3 #2 C2 #1 S2 45 64 63 18 0 4.268 0.039 0.000 7.000 0.000 N1 C3 #2 C4 #3 H4 45 64 64 5 0 -1.212 0.003 0.000 7.000 0.000 N2 C5 #4 C4 #3 H4 45 63 64 5 0 0.011 0.000 0.000 7.000 0.000 O3 N2 #12 C5 #4 S1 32 45 63 44 0 179.464 0.000 0.000 1.800 0.000 O4 N2 #12 C5 #4 S1 32 45 63 44 0 -1.038 0.001 0.000 1.800 0.000 O5 S2 #20 C2 #1 S1 32 18 63 44 0 -22.611 0.000 0.000 0.000 0.000 O6 S2 #20 C2 #1 S1 32 18 63 44 0 -151.416 0.000 0.000 0.000 0.000 S1 C5 #4 C4 #3 H4 44 63 64 5 0 179.542 0.000 0.000 7.000 0.000 S2 C6 #5 C7 #6 H7 18 37 37 5 0 -0.305 0.000 0.000 7.000 0.000 S2 C6 #5 C11 #10 H11 18 37 37 5 0 -0.821 0.001 0.000 7.000 0.000 H7 C7 #6 C8 #7 H8 5 37 37 5 0 0.832 0.001 0.000 7.000 0.000 H8 C8 #7 C9 #8 H9 5 37 37 5 0 0.415 0.000 0.000 7.000 0.000 H9 C9 #8 C10 #9 H10 5 37 37 5 0 0.035 0.000 0.000 7.000 0.000 H10 C10 #9 C11 #10 H11 5 37 37 5 0 -0.203 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.7660 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 51.947 24.286 57.349 -33.063 28.667 -1.006 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #5 C3 #2 3.761 -0.013 0.262 -0.275 -0.046 4.193 0.068 C7 #6 C2 #1 3.505 0.167 0.602 -0.435 0.231 4.193 0.068 C7 #6 C3 #2 4.549 -0.056 0.024 -0.080 -0.856 4.193 0.068 C8 #7 C2 #1 4.746 -0.047 0.013 -0.060 0.228 4.193 0.068 C9 #8 C6 #5 2.782 4.140 6.047 -1.907 0.119 4.193 0.068 C10 #9 C7 #6 2.796 3.938 5.784 -1.845 1.969 4.193 0.068 C11 #10 C2 #1 3.769 -0.016 0.256 -0.272 0.215 4.193 0.068 C11 #10 C3 #2 4.330 -0.065 0.045 -0.110 -0.898 4.193 0.068 C11 #10 C8 #7 2.798 3.912 5.749 -1.837 1.967 4.193 0.068 N1 #11 C5 #4 3.687 -0.011 0.272 -0.284 7.687 4.115 0.069 N1 #11 C6 #5 4.044 -0.069 0.086 -0.155 -0.702 4.115 0.069 N1 #11 C11 #10 4.150 -0.069 0.062 -0.131 -11.397 4.115 0.069 N2 #12 C2 #1 3.875 -0.057 0.148 -0.205 -1.340 4.115 0.069 N2 #12 C3 #2 3.715 -0.022 0.248 -0.270 5.016 4.115 0.069 O1 #13 C2 #1 2.904 1.311 2.260 -0.949 0.964 3.955 0.064 O1 #13 C4 #3 3.478 0.019 0.316 -0.297 5.507 3.955 0.064 O1 #13 C5 #4 4.497 -0.043 0.012 -0.055 -4.557 3.955 0.064 O1 #13 C6 #5 3.464 0.027 0.332 -0.305 0.442 3.955 0.064 O1 #13 C10 #9 4.208 -0.057 0.029 -0.086 6.083 3.955 0.064 O1 #13 C11 #10 3.219 0.280 0.770 -0.490 7.923 3.955 0.064 O2 #14 C2 #1 3.443 0.039 0.356 -0.317 0.816 3.955 0.064 O2 #14 C4 #3 2.926 1.196 2.101 -0.905 6.528 3.955 0.064 O2 #14 C5 #4 4.214 -0.057 0.028 -0.085 -4.860 3.955 0.064 O3 #15 C3 #2 4.204 -0.057 0.029 -0.086 -3.207 3.955 0.064 O3 #15 C4 #3 2.804 1.980 3.167 -1.187 6.807 3.955 0.064 O4 #16 C2 #1 4.429 -0.046 0.015 -0.061 0.848 3.955 0.064 O4 #16 C4 #3 3.595 -0.027 0.212 -0.240 5.330 3.955 0.064 O5 #17 C3 #2 3.914 -0.064 0.074 -0.138 -3.227 3.955 0.064 O5 #17 C5 #4 4.551 -0.041 0.010 -0.051 -5.630 3.955 0.064 O5 #17 C7 #6 3.016 0.802 1.548 -0.746 7.921 3.955 0.064 O5 #17 C8 #7 4.373 -0.049 0.017 -0.067 7.320 3.955 0.064 O5 #17 C11 #10 3.811 -0.061 0.103 -0.164 6.290 3.955 0.064 O6 #18 C3 #2 3.137 0.442 1.020 -0.578 -4.013 3.955 0.064 O6 #18 C4 #3 4.498 -0.043 0.012 -0.055 7.119 3.955 0.064 O6 #18 C7 #6 3.909 -0.064 0.075 -0.139 6.134 3.955 0.064 O6 #18 C10 #9 4.362 -0.050 0.018 -0.068 7.339 3.955 0.064 O6 #18 C11 #10 2.970 0.986 1.807 -0.822 8.040 3.955 0.064 O6 #18 N1 #11 3.034 0.535 1.191 -0.657 -67.263 3.850 0.070 O6 #18 O1 #13 2.927 0.376 0.982 -0.606 37.705 3.620 0.076 O6 #18 O2 #14 3.796 -0.070 0.041 -0.112 29.186 3.620 0.076 S1 #19 C6 #5 3.846 -0.027 0.515 -0.542 0.046 4.286 0.134 S1 #19 C7 #6 3.920 -0.070 0.408 -0.478 1.004 4.286 0.134 S1 #19 C8 #7 5.138 -0.069 0.012 -0.081 0.768 4.286 0.134 S1 #19 C11 #10 5.034 -0.077 0.016 -0.093 0.784 4.286 0.134 S1 #19 N1 #11 3.950 -0.106 0.305 -0.411 -4.786 4.215 0.134 S1 #19 O1 #13 4.486 -0.093 0.034 -0.128 3.046 4.075 0.120 S1 #19 O2 #14 4.767 -0.070 0.015 -0.086 2.868 4.075 0.120 S1 #19 O3 #15 3.840 -0.100 0.254 -0.354 2.664 4.075 0.120 S1 #19 O4 #16 2.918 3.291 5.368 -2.077 3.490 4.075 0.120 S1 #19 O5 #17 3.023 2.152 3.811 -1.659 4.214 4.075 0.120 S1 #19 O6 #18 4.069 -0.120 0.122 -0.242 3.144 4.075 0.120 S2 #20 C4 #3 4.095 -0.133 0.136 -0.269 -12.357 4.100 0.133 S2 #20 C5 #4 4.182 -0.131 0.104 -0.234 9.682 4.100 0.133 S2 #20 C8 #7 4.038 -0.133 0.162 -0.295 -12.529 4.100 0.133 S2 #20 C9 #8 4.551 -0.100 0.034 -0.134 -14.842 4.100 0.133 S2 #20 C10 #9 4.045 -0.133 0.159 -0.291 -12.508 4.100 0.133 S2 #20 N1 #11 3.370 0.303 1.169 -0.865 95.952 4.013 0.139 S2 #20 O1 #13 3.298 0.136 0.853 -0.718 -70.707 3.830 0.136 S2 #20 O2 #14 4.368 -0.090 0.024 -0.114 -53.585 3.830 0.136 H4 #21 C2 #1 3.374 0.000 0.105 -0.105 -0.240 3.793 0.025 H4 #21 N1 #11 2.869 0.236 0.508 -0.272 12.297 3.667 0.028 H4 #21 N2 #12 2.857 0.252 0.532 -0.279 12.335 3.667 0.028 H4 #21 O2 #14 2.890 0.039 0.226 -0.187 -8.810 3.368 0.034 H4 #21 O3 #15 2.649 0.271 0.598 -0.327 -9.596 3.368 0.034 H4 #21 S1 #19 3.614 -0.026 0.127 -0.154 -0.816 3.929 0.044 H7 #22 C2 #1 3.458 -0.012 0.078 -0.090 -0.312 3.793 0.025 H7 #22 C9 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H7 #22 C10 #9 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H7 #22 C11 #10 3.420 -0.007 0.089 -0.096 -1.615 3.793 0.025 H7 #22 O5 #17 2.709 0.186 0.470 -0.283 -11.736 3.368 0.034 H7 #22 S1 #19 3.410 0.032 0.256 -0.224 -1.152 3.929 0.044 H7 #22 S2 #20 2.890 0.372 0.859 -0.487 17.421 3.643 0.054 H8 #23 C6 #5 3.402 -0.005 0.095 -0.100 -0.097 3.793 0.025 H8 #23 C10 #9 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H8 #23 C11 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H8 #23 H7 #22 2.474 0.057 0.199 -0.141 2.220 2.970 0.022 H9 #24 C6 #5 3.870 -0.024 0.019 -0.043 -0.114 3.793 0.025 H9 #24 C7 #6 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H9 #24 C11 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H9 #24 H8 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H10 #25 C6 #5 3.398 -0.004 0.096 -0.101 -0.098 3.793 0.025 H10 #25 C7 #6 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H10 #25 C8 #7 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H10 #25 H9 #24 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H11 #26 C2 #1 3.916 -0.024 0.016 -0.040 -0.276 3.793 0.025 H11 #26 C7 #6 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H11 #26 C8 #7 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H11 #26 C9 #8 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H11 #26 N1 #11 3.756 -0.027 0.020 -0.047 12.578 3.667 0.028 H11 #26 O1 #13 2.764 0.127 0.376 -0.249 -9.206 3.368 0.034 H11 #26 O6 #18 2.579 0.405 0.794 -0.389 -12.317 3.368 0.034 H11 #26 S2 #20 2.911 0.328 0.793 -0.465 17.296 3.643 0.054 H11 #26 H10 #25 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,2'-ANHYDRO-1-BETA-D-ARABINOFURANOSYL-6-METHYLURACIL HEMIH 981051410 New Structure Name/Conformational Index: DIPDAH10 RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 3 SUBRING 2 has 2 PI electrons PI PAIR ON SP2-N 6 SUBRING 3 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O41 #1 O=CN O21 #2 OC=N O11 #3 OR O31 #4 OR O51 #5 OR N11 #6 NC=N N31 #7 N=C C11 #8 CR C21 #9 C=N C41 #10 C=ON C51 #11 C=C C61 #12 C=C C12 #13 CR C22 #14 CR C32 #15 CR C42 #16 CR C52 #17 CR H11 #18 HC H21 #19 HC H31 #20 HC H51 #21 HC H12 #22 HC H22 #23 HC H32 #24 HC H42 #25 HC H52 #26 HC H520 #27 HC H322 #28 HOR H522 #29 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O41 #1 7 O21 #2 6 O11 #3 6 O31 #4 6 O51 #5 6 N11 #6 40 N31 #7 9 C11 #8 1 C21 #9 3 C41 #10 3 C51 #11 2 C61 #12 2 C12 #13 1 C22 #14 1 C32 #15 1 C42 #16 1 C52 #17 1 H11 #18 5 H21 #19 5 H31 #20 5 H51 #21 5 H12 #22 5 H22 #23 5 H32 #24 5 H42 #25 5 H52 #26 5 H520 #27 5 H322 #28 21 H522 #29 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O41 #1 0.000 O21 #2 0.000 O11 #3 0.000 O31 #4 0.000 O51 #5 0.000 N11 #6 0.000 N31 #7 0.000 C11 #8 0.000 C21 #9 0.000 C41 #10 0.000 C51 #11 0.000 C61 #12 0.000 C12 #13 0.000 C22 #14 0.000 C32 #15 0.000 C42 #16 0.000 C52 #17 0.000 H11 #18 0.000 H21 #19 0.000 H31 #20 0.000 H51 #21 0.000 H12 #22 0.000 H22 #23 0.000 H32 #24 0.000 H42 #25 0.000 H52 #26 0.000 H520 #27 0.000 H322 #28 0.000 H522 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O41 #1 -0.570 O21 #2 -0.430 O11 #3 -0.560 O31 #4 -0.680 O51 #5 -0.680 N11 #6 -0.519 N31 #7 -0.661 C11 #8 0.138 C21 #9 0.650 C41 #10 0.767 C51 #11 -0.136 C61 #12 -0.038 C12 #13 0.649 C22 #14 0.280 C32 #15 0.280 C42 #16 0.280 C52 #17 0.280 H11 #18 0.000 H21 #19 0.000 H31 #20 0.000 H51 #21 0.150 H12 #22 0.000 H22 #23 0.000 H32 #24 0.000 H42 #25 0.000 H52 #26 0.000 H520 #27 0.000 H322 #28 0.400 H522 #29 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 7.20479 Bond Stretching 1.66363 Angle Bending 13.71498 Out-of-Plane Bending 0.00228 Stretch-Bend 0.36522 Bond Torsion Rotatable Bonds 0.04871 Ring Bonds 18.58264 Total Torsion 18.63135 Nonbonded vdW Repulsion 46.87946 vdW Attraction -30.41744 Net vdW 16.46203 Electrostatic -43.63470 RMS gradient = 3.52E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O41 #1 C41 #10 7 3 0 1.228 1.222 0.006 0.028 12.950 O21 #2 C21 #9 6 3 0 1.362 1.355 0.007 0.022 5.801 O21 #2 C22 #14 6 1 0 1.437 1.418 0.019 0.126 5.047 O11 #3 C12 #13 6 1 0 1.431 1.418 0.013 0.056 5.047 O11 #3 C42 #16 6 1 0 1.442 1.418 0.024 0.201 5.047 O31 #4 C32 #15 6 1 0 1.442 1.418 0.024 0.193 5.047 O31 #4 H322 #28 6 21 0 0.974 0.972 0.002 0.002 7.794 O51 #5 C52 #17 6 1 0 1.416 1.418 -0.002 0.001 5.047 O51 #5 H522 #29 6 21 0 0.974 0.972 0.002 0.001 7.794 N11 #6 C21 #9 40 3 0 1.365 1.370 -0.005 0.011 6.110 N11 #6 C61 #12 40 2 0 1.379 1.370 0.009 0.038 6.110 N11 #6 C12 #13 40 1 0 1.435 1.446 -0.011 0.046 4.922 N31 #7 C21 #9 9 3 0 1.285 1.290 -0.005 0.019 10.077 N31 #7 C41 #10 9 3 1 1.378 1.364 0.014 0.083 6.273 C11 #8 C61 #12 1 2 0 1.499 1.482 0.017 0.090 4.539 C11 #8 H11 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #8 H21 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #8 H31 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C41 #10 C51 #11 3 2 1 1.497 1.468 0.029 0.256 4.565 C51 #11 C61 #12 2 2 0 1.343 1.333 0.010 0.069 9.505 C51 #11 H51 #21 2 5 0 1.082 1.083 -0.001 0.001 5.170 C12 #13 C22 #14 1 1 0 1.521 1.508 0.013 0.052 4.258 C12 #13 H12 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C22 #14 C32 #15 1 1 0 1.517 1.508 0.009 0.023 4.258 C22 #14 H22 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C32 #15 C42 #16 1 1 0 1.530 1.508 0.022 0.136 4.258 C32 #15 H32 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C42 #16 C52 #17 1 1 0 1.534 1.508 0.026 0.194 4.258 C42 #16 H42 #25 1 5 0 1.096 1.093 0.003 0.004 4.766 C52 #17 H52 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C52 #17 H520 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.6636 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C21 O21 #2 C22 3 6 1 0 107.915 108.055 -0.140 0.000 0.923 C12 O11 #3 C42 1 6 1 0 109.067 106.926 2.141 0.119 1.197 C32 O31 #4 H322 1 6 21 0 109.177 106.503 2.674 0.122 0.793 C52 O51 #5 H522 1 6 21 0 108.069 106.503 1.566 0.042 0.793 C21 N11 #6 C61 3 40 2 0 119.501 121.660 -2.159 0.102 0.981 C21 N11 #6 C12 3 40 1 0 110.965 118.319 -7.354 1.255 1.007 C61 N11 #6 C12 2 40 1 0 129.529 118.873 10.656 2.299 0.998 C21 N31 #7 C41 3 9 3 1 116.606 111.488 5.118 0.667 1.204 C61 C11 #8 H11 2 1 5 0 110.605 110.292 0.313 0.001 0.632 C61 C11 #8 H21 2 1 5 0 111.826 110.292 1.534 0.032 0.632 C61 C11 #8 H31 2 1 5 0 110.562 110.292 0.270 0.001 0.632 H11 C11 #8 H21 5 1 5 0 107.533 108.836 -1.303 0.019 0.516 H11 C11 #8 H31 5 1 5 0 108.686 108.836 -0.150 0.000 0.516 H21 C11 #8 H31 5 1 5 0 107.495 108.836 -1.341 0.021 0.516 O21 C21 #9 N11 6 3 40 0 111.454 113.565 -2.111 0.136 1.371 O21 C21 #9 N31 6 3 9 0 121.159 119.478 1.681 0.078 1.275 N11 C21 #9 N31 40 3 9 0 127.384 128.078 -0.694 0.009 0.844 O41 C41 #10 N31 7 3 9 1 123.424 127.084 -3.660 0.346 1.147 O41 C41 #10 C51 7 3 2 1 117.824 122.623 -4.799 0.488 0.936 N31 C41 #10 C51 9 3 2 2 118.752 111.408 7.344 1.256 1.120 C41 C51 #11 C61 3 2 2 1 119.936 111.297 8.639 0.838 0.545 C41 C51 #11 H51 3 2 5 1 116.087 117.291 -1.204 0.016 0.487 C61 C51 #11 H51 2 2 5 0 123.976 121.004 2.972 0.101 0.535 N11 C61 #12 C11 40 2 1 0 120.071 118.515 1.556 0.052 0.982 N11 C61 #12 C51 40 2 2 0 117.812 126.830 -9.018 1.465 0.773 C11 C61 #12 C51 1 2 2 0 122.117 122.141 -0.024 0.000 0.672 O11 C12 #13 N11 6 1 40 0 112.546 110.779 1.767 0.093 1.371 O11 C12 #13 C22 6 1 1 0 109.615 108.133 1.482 0.047 0.992 O11 C12 #13 H12 6 1 5 0 108.419 108.577 -0.158 0.000 0.781 N11 C12 #13 C22 40 1 1 0 102.530 108.678 -6.148 0.976 1.130 N11 C12 #13 H12 40 1 5 0 111.961 109.870 2.091 0.068 0.719 C22 C12 #13 H12 1 1 5 0 111.712 110.549 1.163 0.019 0.636 O21 C22 #14 C12 6 1 1 0 106.945 108.133 -1.188 0.031 0.992 O21 C22 #14 C32 6 1 1 0 113.212 108.133 5.079 0.541 0.992 O21 C22 #14 H22 6 1 5 0 107.515 108.577 -1.062 0.019 0.781 C12 C22 #14 C32 1 1 1 0 104.391 109.608 -5.217 0.526 0.851 C12 C22 #14 H22 1 1 5 0 111.798 110.549 1.249 0.022 0.636 C32 C22 #14 H22 1 1 5 0 112.875 110.549 2.326 0.074 0.636 O31 C32 #15 C22 6 1 1 0 108.705 108.133 0.572 0.007 0.992 O31 C32 #15 C42 6 1 1 0 109.158 108.133 1.025 0.023 0.992 O31 C32 #15 H32 6 1 5 0 106.899 108.577 -1.678 0.049 0.781 C22 C32 #15 C42 1 1 1 0 105.485 109.608 -4.123 0.326 0.851 C22 C32 #15 H32 1 1 5 0 113.573 110.549 3.024 0.125 0.636 C42 C32 #15 H32 1 1 5 0 112.928 110.549 2.379 0.078 0.636 O11 C42 #16 C32 6 1 1 0 106.674 108.133 -1.459 0.047 0.992 O11 C42 #16 C52 6 1 1 0 110.359 108.133 2.226 0.106 0.992 O11 C42 #16 H42 6 1 5 0 106.088 108.577 -2.489 0.108 0.781 C32 C42 #16 C52 1 1 1 0 114.871 109.608 5.263 0.498 0.851 C32 C42 #16 H42 1 1 5 0 111.142 110.549 0.593 0.005 0.636 C52 C42 #16 H42 1 1 5 0 107.383 110.549 -3.166 0.143 0.636 O51 C52 #17 C42 6 1 1 0 111.855 108.133 3.722 0.293 0.992 O51 C52 #17 H52 6 1 5 0 107.843 108.577 -0.734 0.009 0.781 O51 C52 #17 H520 6 1 5 0 107.942 108.577 -0.635 0.007 0.781 C42 C52 #17 H52 1 1 5 0 109.919 110.549 -0.630 0.006 0.636 C42 C52 #17 H520 1 1 5 0 110.080 110.549 -0.469 0.003 0.636 H52 C52 #17 H520 5 1 5 0 109.125 108.836 0.289 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 13.7150 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C21 O21 #2 C22 3 6 1 0 107.915 -0.140 0.007 -0.001 0.252 C22 O21 #2 C21 1 6 3 0 107.915 -0.140 0.019 0.001 -0.153 C12 O11 #3 C42 1 6 1 0 109.067 2.141 0.013 0.021 0.309 C42 O11 #3 C12 1 6 1 0 109.067 2.141 0.024 0.040 0.309 C32 O31 #4 H322 1 6 21 0 109.177 2.674 0.024 0.041 0.256 H322 O31 #4 C32 21 6 1 0 109.177 2.674 0.002 0.002 0.143 C52 O51 #5 H522 1 6 21 0 108.069 1.566 -0.002 -0.002 0.256 H522 O51 #5 C52 21 6 1 0 108.069 1.566 0.002 0.001 0.143 C21 N11 #6 C61 3 40 2 0 119.501 -2.159 -0.005 0.008 0.300 C61 N11 #6 C21 2 40 3 0 119.501 -2.159 0.009 -0.015 0.300 C21 N11 #6 C12 3 40 1 0 110.965 -7.354 -0.005 0.028 0.300 C12 N11 #6 C21 1 40 3 0 110.965 -7.354 -0.011 0.062 0.300 C61 N11 #6 C12 2 40 1 0 129.529 10.656 0.009 0.075 0.300 C12 N11 #6 C61 1 40 2 0 129.529 10.656 -0.011 -0.090 0.300 C21 N31 #7 C41 3 9 3 1 116.606 5.118 -0.005 -0.020 0.300 C41 N31 #7 C21 3 9 3 1 116.606 5.118 0.014 0.053 0.300 C61 C11 #8 H11 2 1 5 0 110.605 0.313 0.017 0.003 0.234 H11 C11 #8 C61 5 1 2 0 110.605 0.313 0.002 0.000 0.088 C61 C11 #8 H21 2 1 5 0 111.826 1.534 0.017 0.015 0.234 H21 C11 #8 C61 5 1 2 0 111.826 1.534 0.002 0.001 0.088 C61 C11 #8 H31 2 1 5 0 110.562 0.270 0.017 0.003 0.234 H31 C11 #8 C61 5 1 2 0 110.562 0.270 0.002 0.000 0.088 H11 C11 #8 H21 5 1 5 0 107.533 -1.303 0.002 -0.001 0.115 H21 C11 #8 H11 5 1 5 0 107.533 -1.303 0.002 -0.001 0.115 H11 C11 #8 H31 5 1 5 0 108.686 -0.150 0.002 0.000 0.115 H31 C11 #8 H11 5 1 5 0 108.686 -0.150 0.002 0.000 0.115 H21 C11 #8 H31 5 1 5 0 107.495 -1.341 0.002 -0.001 0.115 H31 C11 #8 H21 5 1 5 0 107.495 -1.341 0.002 -0.001 0.115 O21 C21 #9 N11 6 3 40 0 111.454 -2.111 0.007 -0.012 0.300 N11 C21 #9 O21 40 3 6 0 111.454 -2.111 -0.005 0.008 0.300 O21 C21 #9 N31 6 3 9 0 121.159 1.681 0.007 0.009 0.300 N31 C21 #9 O21 9 3 6 0 121.159 1.681 -0.005 -0.007 0.300 N11 C21 #9 N31 40 3 9 0 127.384 -0.694 -0.005 0.002 0.260 N31 C21 #9 N11 9 3 40 0 127.384 -0.694 -0.005 0.006 0.680 O41 C41 #10 N31 7 3 9 2 123.424 -3.660 0.006 -0.015 0.300 N31 C41 #10 O41 9 3 7 2 123.424 -3.660 0.014 -0.038 0.300 O41 C41 #10 C51 7 3 2 1 117.824 -4.799 0.006 -0.053 0.794 C51 C41 #10 O41 2 3 7 1 117.824 -4.799 0.029 -0.074 0.214 N31 C41 #10 C51 9 3 2 3 118.752 7.344 0.014 0.076 0.300 C51 C41 #10 N31 2 3 9 3 118.752 7.344 0.029 0.159 0.300 C41 C51 #11 C61 3 2 2 2 119.936 8.639 0.029 0.070 0.112 C61 C51 #11 C41 2 2 3 2 119.936 8.639 0.010 0.034 0.155 C41 C51 #11 H51 3 2 5 1 116.087 -1.204 0.029 -0.023 0.264 H51 C51 #11 C41 5 2 3 1 116.087 -1.204 -0.001 0.001 0.156 C61 C51 #11 H51 2 2 5 0 123.976 2.972 0.010 0.016 0.207 H51 C51 #11 C61 5 2 2 0 123.976 2.972 -0.001 -0.002 0.157 N11 C61 #12 C11 40 2 1 0 120.071 1.556 0.009 0.011 0.300 C11 C61 #12 N11 1 2 40 0 120.071 1.556 0.017 0.020 0.300 N11 C61 #12 C51 40 2 2 0 117.812 -9.018 0.009 -0.083 0.390 C51 C61 #12 N11 2 2 40 0 117.812 -9.018 0.010 -0.067 0.289 C11 C61 #12 C51 1 2 2 0 122.117 -0.024 0.017 0.000 0.203 C51 C61 #12 C11 2 2 1 0 122.117 -0.024 0.010 0.000 0.207 O11 C12 #13 N11 6 1 40 0 112.546 1.767 0.013 0.017 0.300 N11 C12 #13 O11 40 1 6 0 112.546 1.767 -0.011 -0.015 0.300 O11 C12 #13 C22 6 1 1 0 109.615 1.482 0.013 0.020 0.417 C22 C12 #13 O11 1 1 6 0 109.615 1.482 0.013 0.009 0.173 O11 C12 #13 H12 6 1 5 0 108.419 -0.158 0.013 -0.002 0.436 H12 C12 #13 O11 5 1 6 0 108.419 -0.158 0.002 0.000 0.013 N11 C12 #13 C22 40 1 1 0 102.530 -6.148 -0.011 0.052 0.300 C22 C12 #13 N11 1 1 40 0 102.530 -6.148 0.013 -0.061 0.300 N11 C12 #13 H12 40 1 5 0 111.961 2.091 -0.011 -0.020 0.335 H12 C12 #13 N11 5 1 40 0 111.961 2.091 0.002 0.000 0.023 C22 C12 #13 H12 1 1 5 0 111.712 1.163 0.013 0.009 0.227 H12 C12 #13 C22 5 1 1 0 111.712 1.163 0.002 0.000 0.070 O21 C22 #14 C12 6 1 1 0 106.945 -1.188 0.019 -0.024 0.417 C12 C22 #14 O21 1 1 6 0 106.945 -1.188 0.013 -0.007 0.173 O21 C22 #14 C32 6 1 1 0 113.212 5.079 0.019 0.101 0.417 C32 C22 #14 O21 1 1 6 0 113.212 5.079 0.009 0.019 0.173 O21 C22 #14 H22 6 1 5 0 107.515 -1.062 0.019 -0.022 0.436 H22 C22 #14 O21 5 1 6 0 107.515 -1.062 0.003 0.000 0.013 C12 C22 #14 C32 1 1 1 0 104.391 -5.217 0.013 -0.036 0.206 C32 C22 #14 C12 1 1 1 0 104.391 -5.217 0.009 -0.024 0.206 C12 C22 #14 H22 1 1 5 0 111.798 1.249 0.013 0.009 0.227 H22 C22 #14 C12 5 1 1 0 111.798 1.249 0.003 0.001 0.070 C32 C22 #14 H22 1 1 5 0 112.875 2.326 0.009 0.012 0.227 H22 C22 #14 C32 5 1 1 0 112.875 2.326 0.003 0.001 0.070 O31 C32 #15 C22 6 1 1 0 108.705 0.572 0.024 0.014 0.417 C22 C32 #15 O31 1 1 6 0 108.705 0.572 0.009 0.002 0.173 O31 C32 #15 C42 6 1 1 0 109.158 1.025 0.024 0.025 0.417 C42 C32 #15 O31 1 1 6 0 109.158 1.025 0.022 0.010 0.173 O31 C32 #15 H32 6 1 5 0 106.899 -1.678 0.024 -0.043 0.436 H32 C32 #15 O31 5 1 6 0 106.899 -1.678 0.001 0.000 0.013 C22 C32 #15 C42 1 1 1 0 105.485 -4.123 0.009 -0.019 0.206 C42 C32 #15 C22 1 1 1 0 105.485 -4.123 0.022 -0.046 0.206 C22 C32 #15 H32 1 1 5 0 113.573 3.024 0.009 0.015 0.227 H32 C32 #15 C22 5 1 1 0 113.573 3.024 0.001 0.000 0.070 C42 C32 #15 H32 1 1 5 0 112.928 2.379 0.022 0.029 0.227 H32 C32 #15 C42 5 1 1 0 112.928 2.379 0.001 0.000 0.070 O11 C42 #16 C32 6 1 1 0 106.674 -1.459 0.024 -0.037 0.417 C32 C42 #16 O11 1 1 6 0 106.674 -1.459 0.022 -0.014 0.173 O11 C42 #16 C52 6 1 1 0 110.359 2.226 0.024 0.056 0.417 C52 C42 #16 O11 1 1 6 0 110.359 2.226 0.026 0.025 0.173 O11 C42 #16 H42 6 1 5 0 106.088 -2.489 0.024 -0.066 0.436 H42 C42 #16 O11 5 1 6 0 106.088 -2.489 0.003 0.000 0.013 C32 C42 #16 C52 1 1 1 0 114.871 5.263 0.022 0.059 0.206 C52 C42 #16 C32 1 1 1 0 114.871 5.263 0.026 0.070 0.206 C32 C42 #16 H42 1 1 5 0 111.142 0.593 0.022 0.007 0.227 H42 C42 #16 C32 5 1 1 0 111.142 0.593 0.003 0.000 0.070 C52 C42 #16 H42 1 1 5 0 107.383 -3.166 0.026 -0.047 0.227 H42 C42 #16 C52 5 1 1 0 107.383 -3.166 0.003 -0.002 0.070 O51 C52 #17 C42 6 1 1 0 111.855 3.722 -0.002 -0.006 0.417 C42 C52 #17 O51 1 1 6 0 111.855 3.722 0.026 0.042 0.173 O51 C52 #17 H52 6 1 5 0 107.843 -0.734 -0.002 0.001 0.436 H52 C52 #17 O51 5 1 6 0 107.843 -0.734 0.002 0.000 0.013 O51 C52 #17 H520 6 1 5 0 107.942 -0.635 -0.002 0.001 0.436 H520 C52 #17 O51 5 1 6 0 107.942 -0.635 0.002 0.000 0.013 C42 C52 #17 H52 1 1 5 0 109.919 -0.630 0.026 -0.009 0.227 H52 C52 #17 C42 5 1 1 0 109.919 -0.630 0.002 0.000 0.070 C42 C52 #17 H520 1 1 5 0 110.080 -0.469 0.026 -0.007 0.227 H520 C52 #17 C42 5 1 1 0 110.080 -0.469 0.002 0.000 0.070 H52 C52 #17 H520 5 1 5 0 109.125 0.289 0.002 0.000 0.115 H520 C52 #17 H52 5 1 5 0 109.125 0.289 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3652 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C21 N11 C61 C12 #13 3 40 2 1 0.756 0.000 -0.005 C21 N11 C12 C61 #12 3 40 1 2 -0.704 0.000 -0.005 C61 N11 C12 C21 #9 2 40 1 3 0.853 0.000 -0.005 O21 C21 N11 N31 #7 6 3 40 9 0.461 0.001 0.130 O21 C21 N31 N11 #6 6 3 9 40 -0.501 0.001 0.130 N11 C21 N31 O21 #2 40 3 9 6 0.540 0.001 0.130 O41 C41 N31 C51 #11 7 3 9 2 0.178 0.000 0.130 O41 C41 C51 N31 #7 7 3 2 9 -0.168 0.000 0.130 N31 C41 C51 O41 #1 9 3 2 7 0.169 0.000 0.130 C41 C51 C61 H51 #21 3 2 2 5 -0.268 0.000 0.012 C41 C51 H51 C61 #12 3 2 5 2 0.258 0.000 0.012 C61 C51 H51 C41 #10 2 2 5 3 -0.280 0.000 0.012 N11 C61 C11 C51 #11 40 2 1 2 -0.112 0.000 0.020 N11 C61 C51 C11 #8 40 2 2 1 0.110 0.000 0.020 C11 C61 C51 N11 #6 1 2 2 40 -0.114 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0023 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O41 C41 #10 N31 #7 C21 7 3 9 3 1 179.480 0.000 0.000 1.800 0.000 O41 C41 #10 C51 #11 C61 7 3 2 2 1 -179.928 0.000 0.362 1.978 0.000 O41 C41 #10 C51 #11 H51 7 3 2 5 1 -0.226 0.000 0.000 2.046 0.000 O21 C21 #9 N11 #6 C61 6 3 40 2 0 179.440 0.000 0.000 3.900 0.000 O21 C21 #9 N11 #6 C12 6 3 40 1 5 0.249 0.000 0.000 3.600 0.000 O21 C21 #9 N31 #7 C41 6 3 9 3 0 -179.425 0.002 0.000 16.000 0.000 O21 C22 #14 C12 #13 O11 6 1 1 6 0 -115.568 2.201 0.408 1.397 0.961 O21 C22 #14 C12 #13 N11 6 1 1 40 5 4.180 1.678 0.200 -0.800 1.500 O21 C22 #14 C12 #13 H12 6 1 1 5 0 124.237 0.865 -0.654 1.072 0.279 O21 C22 #14 C32 #15 O31 6 1 1 6 0 -143.167 1.192 0.408 1.397 0.961 O21 C22 #14 C32 #15 C42 6 1 1 1 0 99.876 1.777 -0.688 1.757 0.477 O21 C22 #14 C32 #15 H32 6 1 1 5 0 -24.314 -0.263 -0.654 1.072 0.279 O11 C12 #13 N11 #6 C21 6 1 40 3 0 114.924 0.246 0.000 0.000 0.250 O11 C12 #13 N11 #6 C61 6 1 40 2 0 -64.163 0.003 0.000 0.000 0.250 O11 C12 #13 C22 #14 C32 6 1 1 1 5 4.667 0.053 0.000 0.000 0.054 O11 C12 #13 C22 #14 H22 6 1 1 5 0 127.000 0.823 -0.654 1.072 0.279 O11 C42 #16 C32 #15 O31 6 1 1 6 0 -94.382 2.167 0.408 1.397 0.961 O11 C42 #16 C32 #15 C22 6 1 1 1 5 22.268 0.038 0.000 0.000 0.054 O11 C42 #16 C32 #15 H32 6 1 1 5 0 146.862 0.429 -0.654 1.072 0.279 O11 C42 #16 C52 #17 O51 6 1 1 6 0 -72.577 1.637 0.408 1.397 0.961 O11 C42 #16 C52 #17 H52 6 1 1 5 0 167.655 0.070 -0.654 1.072 0.279 O11 C42 #16 C52 #17 H520 6 1 1 5 0 47.423 0.062 -0.654 1.072 0.279 O31 C32 #15 C22 #14 C12 6 1 1 1 0 100.892 1.783 -0.688 1.757 0.477 O31 C32 #15 C22 #14 H22 6 1 1 5 0 -20.732 -0.294 -0.654 1.072 0.279 O31 C32 #15 C42 #16 C52 6 1 1 1 0 142.993 0.891 -0.688 1.757 0.477 O31 C32 #15 C42 #16 H42 6 1 1 5 0 20.831 -0.293 -0.654 1.072 0.279 O51 C52 #17 C42 #16 C32 6 1 1 1 0 48.043 0.443 -0.688 1.757 0.477 O51 C52 #17 C42 #16 H42 6 1 1 5 0 172.216 0.028 -0.654 1.072 0.279 N11 C21 #9 O21 #2 C22 40 3 6 1 5 2.603 0.007 0.000 3.600 0.000 N11 C21 #9 N31 #7 C41 40 3 9 3 0 1.206 0.007 0.000 16.000 0.000 N11 C61 #12 C11 #8 H11 40 2 1 5 0 63.003 0.000 0.000 0.000 0.000 N11 C61 #12 C11 #8 H21 40 2 1 5 0 -177.178 0.000 0.000 0.000 0.000 N11 C61 #12 C11 #8 H31 40 2 1 5 0 -57.435 0.000 0.000 0.000 0.000 N11 C61 #12 C51 #11 C41 40 2 2 3 0 -0.170 0.000 0.000 12.000 0.000 N11 C61 #12 C51 #11 H51 40 2 2 5 0 -179.847 0.000 0.000 12.000 0.000 N11 C12 #13 O11 #3 C42 40 1 6 1 0 -103.860 0.166 0.000 0.000 0.200 N11 C12 #13 C22 #14 C32 40 1 1 1 0 124.415 0.296 0.000 0.000 0.300 N11 C12 #13 C22 #14 H22 40 1 1 5 0 -113.252 0.291 0.000 0.000 0.300 N31 C21 #9 O21 #2 C22 9 3 6 1 0 -176.859 0.017 0.000 5.500 0.000 N31 C21 #9 N11 #6 C61 9 3 40 2 0 -1.140 0.002 0.000 3.900 0.000 N31 C21 #9 N11 #6 C12 9 3 40 1 0 179.669 0.000 0.000 3.900 0.000 N31 C41 #10 C51 #11 C61 9 3 2 2 1 0.264 0.777 0.296 1.514 0.481 N31 C41 #10 C51 #11 H51 9 3 2 5 1 179.966 0.000 -0.290 1.519 -0.470 C11 C61 #12 N11 #6 C21 1 2 40 3 0 -179.340 0.000 0.000 3.700 0.000 C11 C61 #12 N11 #6 C12 1 2 40 1 0 -0.319 0.000 0.000 3.700 0.000 C11 C61 #12 C51 #11 C41 1 2 2 3 0 179.701 0.000 0.000 12.000 0.000 C11 C61 #12 C51 #11 H51 1 2 2 5 0 0.024 0.000 0.000 12.000 0.000 C21 O21 #2 C22 #14 C12 3 6 1 1 5 -4.235 0.394 0.000 -0.200 0.400 C21 O21 #2 C22 #14 C32 3 6 1 1 0 -118.651 0.177 -0.547 0.000 0.320 C21 O21 #2 C22 #14 H22 3 6 1 5 0 115.978 -0.140 0.572 0.000 -0.304 C21 N11 #6 C61 #12 C51 3 40 2 2 0 0.534 0.000 0.000 3.700 0.000 C21 N11 #6 C12 #13 C22 3 40 1 1 5 -2.762 0.295 0.000 0.000 0.297 C21 N11 #6 C12 #13 H12 3 40 1 5 0 -122.646 0.249 0.000 0.000 0.250 C21 N31 #7 C41 #10 C51 3 9 3 2 1 -0.722 0.000 0.000 1.800 0.000 C51 C61 #12 N11 #6 C12 2 2 40 1 0 179.554 0.000 0.000 3.700 0.000 C51 C61 #12 C11 #8 H11 2 2 1 5 0 -116.865 -0.720 0.501 -0.410 -0.535 C51 C61 #12 C11 #8 H21 2 2 1 5 0 2.955 -0.032 0.501 -0.410 -0.535 C51 C61 #12 C11 #8 H31 2 2 1 5 0 122.697 -0.708 0.501 -0.410 -0.535 C61 N11 #6 C12 #13 C22 2 40 1 1 0 178.151 0.001 0.000 0.000 0.250 C61 N11 #6 C12 #13 H12 2 40 1 5 0 58.267 0.001 0.000 0.000 0.250 C12 O11 #3 C42 #16 C32 1 6 1 1 5 -19.793 -0.422 0.000 0.243 -0.596 C12 O11 #3 C42 #16 C52 1 6 1 1 0 105.617 1.104 -0.681 0.755 0.755 C12 O11 #3 C42 #16 H42 1 6 1 5 0 -138.364 0.661 0.571 0.319 0.570 C12 C22 #14 C32 #15 C42 1 1 1 1 5 -16.065 1.038 0.144 -0.547 1.126 C12 C22 #14 C32 #15 H32 1 1 1 5 0 -140.255 0.013 0.639 -0.630 0.264 C22 C12 #13 O11 #3 C42 1 1 6 1 5 9.552 -0.553 0.000 0.243 -0.596 C22 C32 #15 O31 #4 H322 1 1 6 21 0 -72.722 0.272 0.000 0.270 0.237 C22 C32 #15 C42 #16 C52 1 1 1 1 0 -100.357 0.953 0.103 0.681 0.332 C22 C32 #15 C42 #16 H42 1 1 1 5 0 137.480 0.009 0.639 -0.630 0.264 C32 C22 #14 C12 #13 H12 1 1 1 5 0 -115.528 -0.071 0.639 -0.630 0.264 C32 C42 #16 C52 #17 H52 1 1 1 5 0 -71.725 -0.124 0.639 -0.630 0.264 C32 C42 #16 C52 #17 H520 1 1 1 5 0 168.043 0.005 0.639 -0.630 0.264 C42 O11 #3 C12 #13 H12 1 6 1 5 0 131.735 0.791 0.571 0.319 0.570 C42 C32 #15 O31 #4 H322 1 1 6 21 0 41.862 0.170 0.000 0.270 0.237 C42 C32 #15 C22 #14 H22 1 1 1 5 0 -137.689 0.009 0.639 -0.630 0.264 C42 C52 #17 O51 #5 H522 1 1 6 21 0 176.325 0.003 0.000 0.270 0.237 C52 C42 #16 C32 #15 H32 1 1 1 5 0 24.238 0.676 0.639 -0.630 0.264 H12 C12 #13 C22 #14 H22 5 1 1 5 0 6.805 0.568 0.284 -1.386 0.314 H22 C22 #14 C32 #15 H32 5 1 1 5 0 98.121 -1.015 0.284 -1.386 0.314 H32 C32 #15 O31 #4 H322 5 1 6 21 0 164.312 0.046 0.596 -0.276 0.346 H32 C32 #15 C42 #16 H42 5 1 1 5 0 -97.925 -1.017 0.284 -1.386 0.314 H42 C42 #16 C52 #17 H52 5 1 1 5 0 52.448 -0.630 0.284 -1.386 0.314 H42 C42 #16 C52 #17 H520 5 1 1 5 0 -67.784 -0.979 0.284 -1.386 0.314 H52 C52 #17 O51 #5 H522 5 1 6 21 0 -62.695 0.218 0.596 -0.276 0.346 H520 C52 #17 O51 #5 H522 5 1 6 21 0 55.080 0.289 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 18.6314 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -27.124 16.462 46.879 -30.417 -43.635 0.049 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O11 #3 O21 #2 3.341 -0.061 0.169 -0.230 17.686 3.558 0.076 O31 #4 O21 #2 3.602 -0.076 0.065 -0.141 19.941 3.558 0.076 O31 #4 O11 #3 3.145 0.012 0.353 -0.341 29.686 3.558 0.076 O51 #5 O21 #2 2.953 0.221 0.733 -0.512 32.332 3.558 0.076 O51 #5 O11 #3 3.010 0.137 0.590 -0.453 30.994 3.558 0.076 N11 #6 O41 #1 3.960 -0.061 0.031 -0.092 24.500 3.717 0.070 N11 #6 O51 #5 3.135 0.164 0.614 -0.449 36.798 3.742 0.071 N31 #7 O51 #5 3.484 -0.062 0.146 -0.208 42.231 3.682 0.073 C11 #8 O11 #3 3.238 0.075 0.442 -0.366 -7.816 3.771 0.068 C11 #8 N31 #7 4.328 -0.050 0.016 -0.066 -6.930 3.867 0.069 C21 #9 O41 #1 3.411 -0.021 0.233 -0.255 -26.659 3.776 0.066 C21 #9 O11 #3 3.301 0.045 0.380 -0.335 -27.051 3.799 0.067 C21 #9 O51 #5 2.925 0.728 1.458 -0.730 -49.330 3.799 0.067 C21 #9 C11 #8 3.746 -0.058 0.137 -0.195 5.894 3.961 0.068 C41 #10 O21 #2 3.542 -0.050 0.162 -0.212 -22.857 3.799 0.067 C41 #10 O51 #5 4.141 -0.054 0.022 -0.076 -41.299 3.799 0.067 C41 #10 N11 #6 2.735 2.686 4.153 -1.467 -35.590 3.938 0.070 C41 #10 C11 #8 3.863 -0.066 0.093 -0.160 6.743 3.961 0.068 C51 #11 O21 #2 4.032 -0.061 0.046 -0.107 4.744 3.936 0.063 C51 #11 O11 #3 4.345 -0.048 0.017 -0.065 5.737 3.936 0.063 C51 #11 O51 #5 4.313 -0.050 0.019 -0.069 7.018 3.936 0.063 C51 #11 C21 #9 2.678 4.681 6.742 -2.061 -8.046 4.095 0.067 C61 #12 O41 #1 3.545 -0.022 0.211 -0.233 1.508 3.916 0.061 C61 #12 O21 #2 3.544 -0.017 0.232 -0.248 1.138 3.936 0.063 C61 #12 O11 #3 3.137 0.397 0.944 -0.547 1.672 3.936 0.063 C61 #12 O51 #5 3.877 -0.062 0.076 -0.138 2.196 3.936 0.063 C61 #12 N31 #7 2.830 2.177 3.447 -1.271 2.184 4.015 0.066 C12 #13 O31 #4 3.217 0.094 0.475 -0.381 -33.644 3.771 0.068 C12 #13 O51 #5 3.320 0.018 0.329 -0.312 -43.499 3.771 0.068 C12 #13 N31 #7 3.555 -0.041 0.199 -0.240 -29.639 3.867 0.069 C12 #13 C11 #8 3.050 0.676 1.387 -0.711 7.208 3.938 0.068 C12 #13 C41 #10 4.144 -0.063 0.038 -0.101 39.399 3.961 0.068 C12 #13 C51 #11 3.713 -0.031 0.213 -0.244 -5.825 4.075 0.067 C22 #14 O51 #5 3.239 0.075 0.440 -0.366 -19.225 3.771 0.068 C22 #14 N31 #7 3.490 -0.021 0.249 -0.271 -13.022 3.867 0.069 C22 #14 C11 #8 4.486 -0.045 0.012 -0.058 2.833 3.938 0.068 C22 #14 C41 #10 4.508 -0.045 0.013 -0.058 15.638 3.961 0.068 C22 #14 C51 #11 4.566 -0.048 0.015 -0.063 -2.732 4.075 0.067 C22 #14 C61 #12 3.671 -0.018 0.244 -0.263 -0.716 4.075 0.067 C32 #15 O51 #5 2.920 0.677 1.389 -0.712 -15.964 3.771 0.068 C32 #15 N11 #6 3.366 0.074 0.447 -0.373 -10.598 3.914 0.070 C32 #15 C21 #9 3.373 0.100 0.485 -0.385 13.242 3.961 0.068 C32 #15 C61 #12 4.641 -0.044 0.012 -0.057 -0.757 4.075 0.067 C42 #16 O21 #2 3.285 0.039 0.373 -0.333 -8.991 3.771 0.068 C42 #16 N11 #6 3.239 0.216 0.694 -0.478 -11.007 3.914 0.070 C42 #16 C21 #9 3.668 -0.046 0.178 -0.224 16.255 3.961 0.068 C42 #16 C61 #12 4.212 -0.064 0.043 -0.107 -0.833 4.075 0.067 C52 #17 O21 #2 3.678 -0.067 0.093 -0.160 -10.724 3.771 0.068 C52 #17 O31 #4 3.719 -0.068 0.081 -0.149 -12.583 3.771 0.068 C52 #17 N11 #6 3.633 -0.049 0.178 -0.227 -13.105 3.914 0.070 C52 #17 C21 #9 3.830 -0.065 0.104 -0.169 15.575 3.961 0.068 C52 #17 C61 #12 4.383 -0.057 0.026 -0.082 -0.801 4.075 0.067 C52 #17 C12 #13 3.303 0.152 0.577 -0.425 13.499 3.938 0.068 C52 #17 C22 #14 3.385 0.072 0.435 -0.363 5.684 3.938 0.068 H11 #18 O11 #3 2.754 0.107 0.347 -0.240 0.000 3.325 0.035 H11 #18 N11 #6 2.828 0.202 0.469 -0.266 0.000 3.563 0.030 H11 #18 C51 #11 3.186 0.054 0.206 -0.153 0.000 3.793 0.025 H11 #18 C12 #13 3.070 0.039 0.197 -0.158 0.000 3.599 0.028 H21 #19 N11 #6 3.410 -0.027 0.052 -0.079 0.000 3.563 0.030 H21 #19 C51 #11 2.624 0.987 1.517 -0.530 0.000 3.793 0.025 H31 #20 O11 #3 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035 H31 #20 N11 #6 2.791 0.250 0.540 -0.290 0.000 3.563 0.030 H31 #20 C51 #11 3.217 0.041 0.184 -0.143 0.000 3.793 0.025 H31 #20 C12 #13 3.001 0.073 0.256 -0.183 0.000 3.599 0.028 H51 #21 O41 #1 2.548 0.345 0.717 -0.372 -8.197 3.280 0.036 H51 #21 N11 #6 3.346 -0.024 0.066 -0.090 -5.711 3.563 0.030 H51 #21 N31 #7 3.419 -0.031 0.040 -0.071 -7.117 3.489 0.031 H51 #21 C11 #8 2.770 0.307 0.613 -0.307 1.831 3.599 0.028 H51 #21 C21 #9 3.755 -0.026 0.018 -0.044 8.508 3.633 0.027 H51 #21 H21 #19 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H12 #22 O21 #2 3.162 -0.031 0.067 -0.098 0.000 3.325 0.035 H12 #22 O31 #4 3.542 -0.031 0.016 -0.047 0.000 3.325 0.035 H12 #22 C11 #8 3.052 0.047 0.211 -0.164 0.000 3.599 0.028 H12 #22 C21 #9 3.081 0.046 0.206 -0.160 0.000 3.633 0.027 H12 #22 C61 #12 2.905 0.288 0.565 -0.277 0.000 3.793 0.025 H12 #22 C32 #15 3.129 0.018 0.158 -0.140 0.000 3.599 0.028 H12 #22 C42 #16 3.143 0.014 0.150 -0.136 0.000 3.599 0.028 H12 #22 H31 #20 2.611 0.006 0.106 -0.100 0.000 2.970 0.022 H22 #23 O11 #3 3.209 -0.034 0.055 -0.089 0.000 3.325 0.035 H22 #23 O31 #4 2.468 0.630 1.116 -0.486 0.000 3.325 0.035 H22 #23 N11 #6 3.023 0.049 0.222 -0.173 0.000 3.563 0.030 H22 #23 C21 #9 2.956 0.120 0.330 -0.210 0.000 3.633 0.027 H22 #23 C42 #16 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028 H22 #23 H12 #22 2.336 0.169 0.374 -0.205 0.000 2.970 0.022 H32 #24 O21 #2 2.586 0.329 0.689 -0.360 0.000 3.325 0.035 H32 #24 O11 #3 3.297 -0.035 0.039 -0.075 0.000 3.325 0.035 H32 #24 O51 #5 2.790 0.079 0.300 -0.221 0.000 3.325 0.035 H32 #24 C21 #9 3.648 -0.027 0.026 -0.053 0.000 3.633 0.027 H32 #24 C12 #13 3.300 -0.016 0.083 -0.099 0.000 3.599 0.028 H32 #24 C52 #17 2.676 0.490 0.873 -0.383 0.000 3.599 0.028 H32 #24 H22 #23 2.824 -0.019 0.041 -0.060 0.000 2.970 0.022 H42 #25 O31 #4 2.459 0.657 1.154 -0.497 0.000 3.325 0.035 H42 #25 O51 #5 3.355 -0.035 0.031 -0.067 0.000 3.325 0.035 H42 #25 C12 #13 3.157 0.010 0.142 -0.132 0.000 3.599 0.028 H42 #25 C22 #14 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028 H42 #25 H32 #24 2.806 -0.018 0.044 -0.063 0.000 2.970 0.022 H52 #26 O11 #3 3.377 -0.035 0.029 -0.064 0.000 3.325 0.035 H52 #26 C32 #15 2.931 0.120 0.333 -0.213 0.000 3.599 0.028 H52 #26 H32 #24 2.700 -0.009 0.071 -0.080 0.000 2.970 0.022 H52 #26 H42 #25 2.415 0.095 0.260 -0.165 0.000 2.970 0.022 H520 #27 O11 #3 2.611 0.284 0.622 -0.338 0.000 3.325 0.035 H520 #27 C12 #13 3.698 -0.027 0.020 -0.047 0.000 3.599 0.028 H520 #27 C32 #15 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028 H520 #27 H42 #25 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H322 #28 C12 #13 3.051 -0.024 0.081 -0.105 27.806 3.276 0.033 H322 #28 C22 #14 2.679 0.131 0.375 -0.244 10.221 3.276 0.033 H322 #28 C42 #16 2.465 0.492 0.909 -0.417 11.090 3.276 0.033 H322 #28 H22 #23 2.691 -0.020 0.034 -0.054 0.000 2.792 0.021 H322 #28 H32 #24 2.849 -0.021 0.016 -0.037 0.000 2.792 0.021 H322 #28 H42 #25 2.296 0.075 0.226 -0.151 0.000 2.792 0.021 H522 #29 C21 #9 3.602 -0.026 0.010 -0.037 23.644 3.299 0.033 H522 #29 C42 #16 3.279 -0.033 0.033 -0.066 8.378 3.276 0.033 H522 #29 H52 #26 2.297 0.074 0.224 -0.150 0.000 2.792 0.021 H522 #29 H520 #27 2.250 0.110 0.282 -0.172 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(2-AMINO-4-IMIDAZOLYL)ETHYLAMINE DIPICRATE MONOHYDRATE (H 981051410 New Structure Name/Conformational Index: DIPDIP10 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N7 #1 NIM+ N8 #2 NIM+ N9 #3 NGD+ N10 #4 NR+ C13 #5 CIM+ C14 #6 C5 C15 #7 C5 C16 #8 CR C17 #9 CR H5 #10 HIM+ H6 #11 HIM+ H7 #12 HGD+ H8 #13 HGD+ H9 #14 HC H10 #15 HC H11 #16 HC H14 #17 HNR+ H15 #18 HNR+ H16 #19 HNR+ H17 #20 HC H18 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N7 #1 81 N8 #2 81 N9 #3 56 N10 #4 34 C13 #5 80 C14 #6 78 C15 #7 78 C16 #8 1 C17 #9 1 H5 #10 36 H6 #11 36 H7 #12 36 H8 #13 36 H9 #14 5 H10 #15 5 H11 #16 5 H14 #17 36 H15 #18 36 H16 #19 36 H17 #20 5 H18 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N7 #1 0.333 N8 #2 0.333 N9 #3 0.333 N10 #4 1.000 C13 #5 0.000 C14 #6 0.000 C15 #7 0.000 C16 #8 0.000 C17 #9 0.000 H5 #10 0.000 H6 #11 0.000 H7 #12 0.000 H8 #13 0.000 H9 #14 0.000 H10 #15 0.000 H11 #16 0.000 H14 #17 0.000 H15 #18 0.000 H16 #19 0.000 H17 #20 0.000 H18 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N7 #1 -0.867 N8 #2 -0.867 N9 #3 -0.837 N10 #4 -0.853 C13 #5 1.070 C14 #6 0.200 C15 #7 0.182 C16 #8 0.168 C17 #9 0.503 H5 #10 0.450 H6 #11 0.450 H7 #12 0.450 H8 #13 0.450 H9 #14 0.150 H10 #15 0.000 H11 #16 0.000 H14 #17 0.450 H15 #18 0.450 H16 #19 0.450 H17 #20 0.000 H18 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -35.68079 Bond Stretching 1.27066 Angle Bending 3.82157 Out-of-Plane Bending 0.09093 Stretch-Bend 0.30099 Bond Torsion Rotatable Bonds -1.64736 Ring Bonds 0.21422 Total Torsion -1.43314 Nonbonded vdW Repulsion 10.61737 vdW Attraction -8.97659 Net vdW 1.64079 Electrostatic -41.37259 RMS gradient = 4.48E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N7 #1 C13 #5 81 80 0 1.325 1.335 -0.010 0.063 8.237 N7 #1 C15 #7 81 78 0 1.394 1.381 0.013 0.060 5.046 N7 #1 H5 #10 81 36 0 1.016 1.016 0.000 0.000 6.980 N8 #2 C13 #5 81 80 0 1.318 1.335 -0.017 0.188 8.237 N8 #2 C14 #6 81 78 0 1.375 1.381 -0.006 0.016 5.046 N8 #2 H6 #11 81 36 0 1.016 1.016 0.000 0.000 6.980 N9 #3 C13 #5 56 80 0 1.324 1.357 -0.033 0.558 6.470 N9 #3 H7 #12 56 36 0 1.014 1.017 -0.003 0.005 6.490 N9 #3 H8 #13 56 36 0 1.013 1.017 -0.004 0.009 6.490 N10 #4 C17 #9 34 1 0 1.490 1.480 0.010 0.028 3.844 N10 #4 H14 #17 34 36 0 1.034 1.028 0.006 0.016 6.163 N10 #4 H15 #18 34 36 0 1.032 1.028 0.004 0.007 6.163 N10 #4 H16 #19 34 36 0 1.029 1.028 0.001 0.000 6.163 C14 #6 C15 #7 78 78 0 1.378 1.374 0.004 0.006 5.573 C14 #6 H9 #14 78 5 0 1.077 1.080 -0.003 0.003 5.506 C15 #7 C16 #8 78 1 0 1.487 1.465 0.022 0.152 4.593 C16 #8 C17 #9 1 1 0 1.531 1.508 0.023 0.151 4.258 C16 #8 H10 #15 1 5 0 1.097 1.093 0.004 0.005 4.766 C16 #8 H11 #16 1 5 0 1.096 1.093 0.003 0.003 4.766 C17 #9 H17 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C17 #9 H18 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.2707 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C13 N7 #1 C15 80 81 78 0 110.888 110.556 0.332 0.002 0.957 C13 N7 #1 H5 80 81 36 0 122.338 124.787 -2.449 0.077 0.575 C15 N7 #1 H5 78 81 36 0 126.468 124.658 1.810 0.041 0.578 C13 N8 #2 C14 80 81 78 0 110.508 110.556 -0.048 0.000 0.957 C13 N8 #2 H6 80 81 36 0 124.153 124.787 -0.634 0.005 0.575 C14 N8 #2 H6 78 81 36 0 125.181 124.658 0.523 0.003 0.578 C13 N9 #3 H7 80 56 36 0 121.088 120.000 1.088 0.016 0.625 C13 N9 #3 H8 80 56 36 0 122.052 120.000 2.052 0.057 0.625 H7 N9 #3 H8 36 56 36 0 116.835 117.534 -0.699 0.005 0.450 C17 N10 #4 H14 1 34 36 0 109.849 111.206 -1.357 0.023 0.576 C17 N10 #4 H15 1 34 36 0 112.956 111.206 1.750 0.038 0.576 C17 N10 #4 H16 1 34 36 0 114.458 111.206 3.252 0.130 0.576 H14 N10 #4 H15 36 34 36 0 104.976 107.787 -2.811 0.102 0.578 H14 N10 #4 H16 36 34 36 0 105.607 107.787 -2.180 0.061 0.578 H15 N10 #4 H16 36 34 36 0 108.324 107.787 0.537 0.004 0.578 N7 C13 #5 N8 81 80 81 0 107.130 108.609 -1.479 0.058 1.205 N7 C13 #5 N9 81 80 56 0 126.541 126.038 0.503 0.006 1.003 N8 C13 #5 N9 81 80 56 0 126.329 126.038 0.291 0.002 1.003 N8 C14 #6 C15 81 78 78 0 106.908 105.130 1.778 0.089 1.302 N8 C14 #6 H9 81 78 5 0 118.127 109.881 8.246 0.761 0.542 C15 C14 #6 H9 78 78 5 0 134.952 128.000 6.952 0.550 0.546 N7 C15 #7 C14 81 78 78 0 104.446 105.130 -0.684 0.013 1.302 N7 C15 #7 C16 81 78 1 0 123.591 121.477 2.114 0.090 0.938 C14 C15 #7 C16 78 78 1 0 131.843 130.960 0.883 0.013 0.744 C15 C16 #8 C17 78 1 1 0 114.245 109.850 4.395 0.415 1.012 C15 C16 #8 H10 78 1 5 0 106.433 109.078 -2.645 0.100 0.640 C15 C16 #8 H11 78 1 5 0 109.308 109.078 0.230 0.001 0.640 C17 C16 #8 H10 1 1 5 0 108.585 110.549 -1.964 0.055 0.636 C17 C16 #8 H11 1 1 5 0 110.955 110.549 0.406 0.002 0.636 H10 C16 #8 H11 5 1 5 0 106.965 108.836 -1.871 0.040 0.516 N10 C17 #9 C16 34 1 1 0 112.707 106.493 6.214 0.955 1.179 N10 C17 #9 H17 34 1 5 0 106.884 106.224 0.660 0.008 0.872 N10 C17 #9 H18 34 1 5 0 105.181 106.224 -1.043 0.021 0.872 C16 C17 #9 H17 1 1 5 0 112.797 110.549 2.248 0.069 0.636 C16 C17 #9 H18 1 1 5 0 109.897 110.549 -0.652 0.006 0.636 H17 C17 #9 H18 5 1 5 0 109.028 108.836 0.192 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 3.8216 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C13 N7 #1 C15 80 81 78 0 110.888 0.332 -0.010 -0.004 0.419 C15 N7 #1 C13 78 81 80 0 110.888 0.332 0.013 0.004 0.366 C13 N7 #1 H5 80 81 36 0 122.338 -2.449 -0.010 0.027 0.422 H5 N7 #1 C13 36 81 80 0 122.338 -2.449 0.000 0.000 0.018 C15 N7 #1 H5 78 81 36 0 126.468 1.810 0.013 0.022 0.368 H5 N7 #1 C15 36 81 78 0 126.468 1.810 0.000 0.000 0.021 C13 N8 #2 C14 80 81 78 0 110.508 -0.048 -0.017 0.001 0.419 C14 N8 #2 C13 78 81 80 0 110.508 -0.048 -0.006 0.000 0.366 C13 N8 #2 H6 80 81 36 0 124.153 -0.634 -0.017 0.012 0.422 H6 N8 #2 C13 36 81 80 0 124.153 -0.634 0.000 0.000 0.018 C14 N8 #2 H6 78 81 36 0 125.181 0.523 -0.006 -0.003 0.368 H6 N8 #2 C14 36 81 78 0 125.181 0.523 0.000 0.000 0.021 C13 N9 #3 H7 80 56 36 0 121.088 1.088 -0.033 -0.027 0.300 H7 N9 #3 C13 36 56 80 0 121.088 1.088 -0.003 -0.001 0.100 C13 N9 #3 H8 80 56 36 0 122.052 2.052 -0.033 -0.052 0.300 H8 N9 #3 C13 36 56 80 0 122.052 2.052 -0.004 -0.002 0.100 H7 N9 #3 H8 36 56 36 0 116.835 -0.699 -0.003 0.001 0.101 H8 N9 #3 H7 36 56 36 0 116.835 -0.699 -0.004 0.001 0.101 C17 N10 #4 H14 1 34 36 0 109.849 -1.357 0.010 -0.006 0.160 H14 N10 #4 C17 36 34 1 0 109.849 -1.357 0.006 0.000 -0.009 C17 N10 #4 H15 1 34 36 0 112.956 1.750 0.010 0.007 0.160 H15 N10 #4 C17 36 34 1 0 112.956 1.750 0.004 0.000 -0.009 C17 N10 #4 H16 1 34 36 0 114.458 3.252 0.010 0.013 0.160 H16 N10 #4 C17 36 34 1 0 114.458 3.252 0.001 0.000 -0.009 H14 N10 #4 H15 36 34 36 0 104.976 -2.811 0.006 -0.004 0.087 H15 N10 #4 H14 36 34 36 0 104.976 -2.811 0.004 -0.002 0.087 H14 N10 #4 H16 36 34 36 0 105.607 -2.180 0.006 -0.003 0.087 H16 N10 #4 H14 36 34 36 0 105.607 -2.180 0.001 0.000 0.087 H15 N10 #4 H16 36 34 36 0 108.324 0.537 0.004 0.000 0.087 H16 N10 #4 H15 36 34 36 0 108.324 0.537 0.001 0.000 0.087 N7 C13 #5 N8 81 80 81 0 107.130 -1.479 -0.010 0.028 0.732 N8 C13 #5 N7 81 80 81 0 107.130 -1.479 -0.017 0.048 0.732 N7 C13 #5 N9 81 80 56 0 126.541 0.503 -0.010 -0.004 0.300 N9 C13 #5 N7 56 80 81 0 126.541 0.503 -0.033 -0.013 0.300 N8 C13 #5 N9 81 80 56 0 126.329 0.291 -0.017 -0.004 0.300 N9 C13 #5 N8 56 80 81 0 126.329 0.291 -0.033 -0.007 0.300 N8 C14 #6 C15 81 78 78 0 106.908 1.778 -0.006 -0.009 0.314 C15 C14 #6 N8 78 78 81 0 106.908 1.778 0.004 -0.007 -0.398 N8 C14 #6 H9 81 78 5 0 118.127 8.246 -0.006 -0.034 0.250 H9 C14 #6 N8 5 78 81 0 118.127 8.246 -0.003 -0.004 0.083 C15 C14 #6 H9 78 78 5 0 134.952 6.952 0.004 0.017 0.250 H9 C14 #6 C15 5 78 78 0 134.952 6.952 -0.003 -0.012 0.279 N7 C15 #7 C14 81 78 78 0 104.446 -0.684 0.013 -0.007 0.314 C14 C15 #7 N7 78 78 81 0 104.446 -0.684 0.004 0.003 -0.398 N7 C15 #7 C16 81 78 1 0 123.591 2.114 0.013 0.021 0.300 C16 C15 #7 N7 1 78 81 0 123.591 2.114 0.022 0.035 0.300 C14 C15 #7 C16 78 78 1 0 131.843 0.883 0.004 0.003 0.300 C16 C15 #7 C14 1 78 78 0 131.843 0.883 0.022 0.015 0.300 C15 C16 #8 C17 78 1 1 0 114.245 4.395 0.022 0.073 0.300 C17 C16 #8 C15 1 1 78 0 114.245 4.395 0.023 0.075 0.300 C15 C16 #8 H10 78 1 5 0 106.433 -2.645 0.022 -0.044 0.300 H10 C16 #8 C15 5 1 78 0 106.433 -2.645 0.004 -0.003 0.100 C15 C16 #8 H11 78 1 5 0 109.308 0.230 0.022 0.004 0.300 H11 C16 #8 C15 5 1 78 0 109.308 0.230 0.003 0.000 0.100 C17 C16 #8 H10 1 1 5 0 108.585 -1.964 0.023 -0.025 0.227 H10 C16 #8 C17 5 1 1 0 108.585 -1.964 0.004 -0.001 0.070 C17 C16 #8 H11 1 1 5 0 110.955 0.406 0.023 0.005 0.227 H11 C16 #8 C17 5 1 1 0 110.955 0.406 0.003 0.000 0.070 H10 C16 #8 H11 5 1 5 0 106.965 -1.871 0.004 -0.002 0.115 H11 C16 #8 H10 5 1 5 0 106.965 -1.871 0.003 -0.002 0.115 N10 C17 #9 C16 34 1 1 0 112.707 6.214 0.010 0.069 0.436 C16 C17 #9 N10 1 1 34 0 112.707 6.214 0.023 0.084 0.236 N10 C17 #9 H17 34 1 5 0 106.884 0.660 0.010 0.006 0.342 H17 C17 #9 N10 5 1 34 0 106.884 0.660 0.001 0.000 -0.003 N10 C17 #9 H18 34 1 5 0 105.181 -1.043 0.010 -0.009 0.342 H18 C17 #9 N10 5 1 34 0 105.181 -1.043 0.002 0.000 -0.003 C16 C17 #9 H17 1 1 5 0 112.797 2.248 0.023 0.029 0.227 H17 C17 #9 C16 5 1 1 0 112.797 2.248 0.001 0.001 0.070 C16 C17 #9 H18 1 1 5 0 109.897 -0.652 0.023 -0.008 0.227 H18 C17 #9 C16 5 1 1 0 109.897 -0.652 0.002 0.000 0.070 H17 C17 #9 H18 5 1 5 0 109.028 0.192 0.001 0.000 0.115 H18 C17 #9 H17 5 1 5 0 109.028 0.192 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3010 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C13 N7 C15 H5 #10 80 81 78 36 -5.044 0.009 0.016 C13 N7 H5 C15 #7 80 81 36 78 5.579 0.011 0.016 C15 N7 H5 C13 #5 78 81 36 80 -5.863 0.012 0.016 C13 N8 C14 H6 #11 80 81 78 36 3.616 0.005 0.016 C13 N8 H6 C14 #6 80 81 36 78 -4.094 0.006 0.016 C14 N8 H6 C13 #5 78 81 36 80 4.145 0.006 0.016 C13 N9 H7 H8 #13 80 56 36 36 1.589 0.001 0.020 C13 N9 H8 H7 #12 80 56 36 36 -1.606 0.001 0.020 H7 N9 H8 C13 #5 36 56 36 80 1.525 0.001 0.020 N7 C13 N8 N9 #3 81 80 81 56 -0.153 0.000 0.080 N7 C13 N9 N8 #2 81 80 56 81 0.182 0.000 0.080 N8 C13 N9 N7 #1 81 80 56 81 -0.182 0.000 0.080 N8 C14 C15 H9 #14 81 78 78 5 0.968 0.001 0.046 N8 C14 H9 C15 #7 81 78 5 78 -1.050 0.001 0.046 C15 C14 H9 N8 #2 78 78 5 81 1.309 0.002 0.046 N7 C15 C14 C16 #8 81 78 78 1 -2.977 0.009 0.045 N7 C15 C16 C14 #6 81 78 1 78 3.461 0.012 0.045 C14 C15 C16 N7 #1 78 78 1 81 -3.871 0.015 0.045 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0909 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N7 C13 #5 N8 #2 C14 81 80 81 78 0 -3.615 0.016 0.000 4.000 0.000 N7 C13 #5 N8 #2 H6 81 80 81 36 0 -179.244 0.001 0.000 4.000 0.000 N7 C13 #5 N9 #3 H7 81 80 56 36 0 179.288 0.001 0.000 4.800 0.000 N7 C13 #5 N9 #3 H8 81 80 56 36 0 1.164 0.002 0.000 4.800 0.000 N7 C15 #7 C14 #6 N8 81 78 78 81 0 -1.323 0.004 0.000 7.000 0.000 N7 C15 #7 C14 #6 H9 81 78 78 5 0 177.309 0.015 0.000 7.000 0.000 N7 C15 #7 C16 #8 C17 81 78 1 1 0 77.622 0.000 0.000 0.000 0.000 N7 C15 #7 C16 #8 H10 81 78 1 5 0 -42.197 0.000 0.000 0.000 0.000 N7 C15 #7 C16 #8 H11 81 78 1 5 0 -157.391 0.000 0.000 0.000 0.000 N8 C13 #5 N7 #1 C15 81 80 81 78 0 2.750 0.009 0.000 4.000 0.000 N8 C13 #5 N7 #1 H5 81 80 81 36 0 176.777 0.013 0.000 4.000 0.000 N8 C13 #5 N9 #3 H7 81 80 56 36 0 -0.938 0.001 0.000 4.800 0.000 N8 C13 #5 N9 #3 H8 81 80 56 36 0 -179.063 0.001 0.000 4.800 0.000 N8 C14 #6 C15 #7 C16 81 78 78 1 0 -177.326 0.015 0.000 7.000 0.000 N9 C13 #5 N7 #1 C15 56 80 81 78 0 -177.441 0.008 0.000 4.000 0.000 N9 C13 #5 N7 #1 H5 56 80 81 36 0 -3.414 0.014 0.000 4.000 0.000 N9 C13 #5 N8 #2 C14 56 80 81 78 0 176.575 0.014 0.000 4.000 0.000 N9 C13 #5 N8 #2 H6 56 80 81 36 0 0.946 0.001 0.000 4.000 0.000 N10 C17 #9 C16 #8 C15 34 1 1 78 0 85.026 0.111 0.000 0.000 0.300 N10 C17 #9 C16 #8 H10 34 1 1 5 0 -156.369 0.037 0.692 -0.530 0.278 N10 C17 #9 C16 #8 H11 34 1 1 5 0 -39.084 0.479 0.692 -0.530 0.278 C13 N7 #1 C15 #7 C14 80 81 78 78 0 -0.840 0.001 0.000 4.000 0.000 C13 N7 #1 C15 #7 C16 80 81 78 1 0 175.586 0.024 0.000 4.000 0.000 C13 N8 #2 C14 #6 C15 80 81 78 78 0 3.113 0.012 0.000 4.000 0.000 C13 N8 #2 C14 #6 H9 80 81 78 5 0 -175.790 0.022 0.000 4.000 0.000 C14 C15 #7 N7 #1 H5 78 78 81 36 0 -174.563 0.036 0.000 4.000 0.000 C14 C15 #7 C16 #8 C17 78 78 1 1 0 -107.026 0.000 0.000 0.000 0.000 C14 C15 #7 C16 #8 H10 78 78 1 5 0 133.155 0.000 0.000 0.000 0.000 C14 C15 #7 C16 #8 H11 78 78 1 5 0 17.961 0.000 0.000 0.000 0.000 C15 C14 #6 N8 #2 H6 78 78 81 36 0 178.687 0.002 0.000 4.000 0.000 C15 C16 #8 C17 #9 H17 78 1 1 5 0 -36.131 0.103 0.000 0.000 0.300 C15 C16 #8 C17 #9 H18 78 1 1 5 0 -158.016 0.089 0.000 0.000 0.300 C16 C15 #7 N7 #1 H5 1 78 81 36 0 1.863 0.004 0.000 4.000 0.000 C16 C15 #7 C14 #6 H9 1 78 78 5 0 1.307 0.004 0.000 7.000 0.000 C16 C17 #9 N10 #4 H14 1 1 34 36 0 175.346 0.003 0.000 0.000 0.187 C16 C17 #9 N10 #4 H15 1 1 34 36 0 58.521 0.000 0.000 0.000 0.187 C16 C17 #9 N10 #4 H16 1 1 34 36 0 -66.072 0.005 0.000 0.000 0.187 H6 N8 #2 C14 #6 H9 36 81 78 5 0 -0.216 0.000 0.000 4.000 0.000 H10 C16 #8 C17 #9 H17 5 1 1 5 0 82.474 -1.105 0.284 -1.386 0.314 H10 C16 #8 C17 #9 H18 5 1 1 5 0 -39.411 -0.224 0.284 -1.386 0.314 H11 C16 #8 C17 #9 H17 5 1 1 5 0 -160.242 -0.073 0.284 -1.386 0.314 H11 C16 #8 C17 #9 H18 5 1 1 5 0 77.873 -1.089 0.284 -1.386 0.314 H14 N10 #4 C17 #9 H17 36 34 1 5 0 -60.186 0.000 0.000 0.000 0.259 H14 N10 #4 C17 #9 H18 36 34 1 5 0 55.624 0.003 0.000 0.000 0.259 H15 N10 #4 C17 #9 H17 36 34 1 5 0 -177.011 0.002 0.000 0.000 0.259 H15 N10 #4 C17 #9 H18 36 34 1 5 0 -61.201 0.000 0.000 0.000 0.259 H16 N10 #4 C17 #9 H17 36 34 1 5 0 58.396 0.000 0.000 0.000 0.259 H16 N10 #4 C17 #9 H18 36 34 1 5 0 174.206 0.006 0.000 0.000 0.259 TOTAL TORSION STRAIN ENERGY = -1.4331 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -41.379 1.641 10.617 -8.977 -41.373 -1.647 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N10 #4 N7 #1 4.279 -0.050 0.015 -0.064 56.702 3.791 0.071 C14 #6 N9 #3 3.494 0.020 0.317 -0.298 -11.760 3.975 0.064 C14 #6 N10 #4 3.912 -0.065 0.107 -0.172 -14.300 4.055 0.068 C15 #7 N9 #3 3.522 0.006 0.288 -0.283 -10.617 3.975 0.064 C15 #7 N10 #4 3.284 0.324 0.858 -0.534 -11.597 4.055 0.068 C16 #8 N8 #2 3.679 -0.065 0.109 -0.174 -9.724 3.819 0.068 C16 #8 C13 #5 3.654 -0.051 0.161 -0.212 12.086 3.914 0.068 C17 #9 N7 #1 3.307 0.054 0.402 -0.348 -32.344 3.819 0.068 C17 #9 C13 #5 4.460 -0.045 0.012 -0.057 39.626 3.914 0.068 C17 #9 C14 #6 3.612 0.005 0.297 -0.292 6.841 4.075 0.067 H5 #10 N8 #2 3.093 -0.036 0.045 -0.080 -30.901 3.146 0.036 H5 #10 N9 #3 2.665 0.063 0.275 -0.212 -34.543 3.146 0.036 H5 #10 C14 #6 3.178 -0.024 0.074 -0.098 6.944 3.403 0.031 H5 #10 C16 #8 2.852 0.020 0.183 -0.163 6.489 3.276 0.033 H5 #10 C17 #9 3.419 -0.031 0.019 -0.050 21.671 3.276 0.033 H6 #11 N7 #1 3.103 -0.036 0.043 -0.079 -30.803 3.146 0.036 H6 #11 N9 #3 2.682 0.052 0.255 -0.203 -34.326 3.146 0.036 H6 #11 C15 #7 3.192 -0.025 0.070 -0.095 6.291 3.403 0.031 H7 #12 N7 #1 3.268 -0.034 0.022 -0.056 -29.270 3.146 0.036 H7 #12 N8 #2 2.635 0.084 0.312 -0.228 -36.179 3.146 0.036 H7 #12 H6 #11 2.561 -0.021 0.028 -0.049 25.751 2.614 0.022 H8 #13 N7 #1 2.658 0.067 0.283 -0.216 -35.872 3.146 0.036 H8 #13 N8 #2 3.265 -0.034 0.022 -0.056 -29.298 3.146 0.036 H8 #13 H5 #10 2.559 -0.021 0.028 -0.050 25.770 2.614 0.022 H9 #14 N7 #1 3.263 -0.030 0.057 -0.087 -9.774 3.409 0.033 H9 #14 C13 #5 3.203 -0.007 0.109 -0.115 12.288 3.563 0.029 H9 #14 C16 #8 3.150 0.012 0.146 -0.134 1.961 3.599 0.028 H9 #14 H6 #11 2.471 0.003 0.096 -0.094 6.669 2.792 0.021 H10 #15 N7 #1 2.691 0.243 0.547 -0.304 0.000 3.409 0.033 H10 #15 N10 #4 3.409 -0.027 0.052 -0.079 0.000 3.563 0.030 H10 #15 C14 #6 3.319 0.011 0.128 -0.117 0.000 3.793 0.025 H10 #15 H5 #10 2.681 -0.020 0.035 -0.055 0.000 2.792 0.021 H11 #16 N7 #1 3.392 -0.033 0.035 -0.068 0.000 3.409 0.033 H11 #16 N10 #4 2.644 0.530 0.940 -0.409 0.000 3.563 0.030 H11 #16 C14 #6 2.787 0.497 0.857 -0.361 0.000 3.793 0.025 H11 #16 H9 #14 2.949 -0.022 0.024 -0.045 0.000 2.970 0.022 H14 #17 C16 #8 3.405 -0.031 0.020 -0.051 5.450 3.276 0.033 H15 #18 C16 #8 2.768 0.061 0.259 -0.198 6.681 3.276 0.033 H15 #18 H11 #16 2.481 0.000 0.092 -0.091 0.000 2.792 0.021 H16 #19 C14 #6 3.458 -0.031 0.026 -0.056 8.520 3.403 0.031 H16 #19 C15 #7 3.143 -0.020 0.085 -0.105 8.518 3.403 0.031 H16 #19 C16 #8 2.843 0.023 0.190 -0.166 6.508 3.276 0.033 H17 #20 N7 #1 3.025 0.002 0.144 -0.143 0.000 3.409 0.033 H17 #20 C14 #6 3.796 -0.025 0.024 -0.049 0.000 3.793 0.025 H17 #20 C15 #7 2.688 0.758 1.212 -0.454 0.000 3.793 0.025 H17 #20 H10 #15 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022 H17 #20 H11 #16 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022 H17 #20 H14 #17 2.386 0.028 0.145 -0.118 0.000 2.792 0.021 H17 #20 H16 #19 2.436 0.011 0.114 -0.103 0.000 2.792 0.021 H18 #21 C15 #7 3.436 -0.009 0.085 -0.094 0.000 3.793 0.025 H18 #21 H10 #15 2.358 0.145 0.338 -0.193 0.000 2.970 0.022 H18 #21 H11 #16 2.633 0.002 0.096 -0.095 0.000 2.970 0.022 H18 #21 H14 #17 2.330 0.054 0.191 -0.137 0.000 2.792 0.021 H18 #21 H15 #18 2.409 0.020 0.130 -0.111 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYLSULFONYL-HYDROXYLAMINE (AT 160 DEG.K) N-MESYLHYDROXYL 981051410 New Structure Name/Conformational Index: DIRMIA ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O2S O2 #3 O2S O3 #4 -O- N1 #5 NSO2 C1 #6 CR H1 #7 HNSO H2 #8 HC H3 #9 HC H4 #10 HC H5 #11 HO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 6 N1 #5 43 C1 #6 1 H1 #7 28 H2 #8 5 H3 #9 5 H4 #10 5 H5 #11 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 C1 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.333 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.317 N1 #5 -0.641 C1 #6 0.105 H1 #7 0.420 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 2.70520 Bond Stretching 0.22165 Angle Bending 1.91790 Out-of-Plane Bending 0.00000 Stretch-Bend 0.07615 Bond Torsion Rotatable Bonds -0.58270 Ring Bonds 0.00000 Total Torsion -0.58270 Nonbonded vdW Repulsion 5.85406 vdW Attraction -4.13650 Net vdW 1.71756 Electrostatic -0.64536 RMS gradient = 1.83E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.445 1.450 -0.005 0.018 10.748 S1 #1 O2 #3 18 32 0 1.448 1.450 -0.002 0.002 10.748 S1 #1 N1 #5 18 43 0 1.702 1.710 -0.008 0.016 3.301 S1 #1 C1 #6 18 1 0 1.782 1.772 0.010 0.021 3.258 O3 #4 N1 #5 6 43 0 1.443 1.426 0.017 0.078 3.937 O3 #4 H5 #11 6 21 0 0.984 0.972 0.012 0.076 7.794 N1 #5 H1 #7 43 28 0 1.024 1.028 -0.004 0.009 6.265 C1 #6 H2 #8 1 5 0 1.092 1.093 -0.001 0.000 4.766 C1 #6 H3 #9 1 5 0 1.091 1.093 -0.002 0.001 4.766 C1 #6 H4 #10 1 5 0 1.091 1.093 -0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.2217 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 122.340 120.924 1.416 0.068 1.569 O1 S1 #1 N1 32 18 43 0 107.285 108.548 -1.263 0.055 1.569 O1 S1 #1 C1 32 18 1 0 108.323 107.066 1.257 0.050 1.446 O2 S1 #1 N1 32 18 43 0 106.840 108.548 -1.708 0.102 1.569 O2 S1 #1 C1 32 18 1 0 108.559 107.066 1.493 0.070 1.446 N1 S1 #1 C1 43 18 1 0 101.528 98.014 3.514 0.383 1.449 N1 O3 #4 H5 43 6 21 0 104.617 103.253 1.364 0.043 1.058 S1 N1 #5 O3 18 43 6 0 108.218 104.311 3.907 0.545 1.673 S1 N1 #5 H1 18 43 28 0 113.995 116.881 -2.886 0.117 0.628 O3 N1 #5 H1 6 43 28 0 113.614 110.000 3.614 0.242 0.868 S1 C1 #6 H2 18 1 5 0 107.786 106.855 0.931 0.013 0.663 S1 C1 #6 H3 18 1 5 0 108.891 106.855 2.036 0.059 0.663 S1 C1 #6 H4 18 1 5 0 109.366 106.855 2.511 0.090 0.663 H2 C1 #6 H3 5 1 5 0 109.792 108.836 0.956 0.010 0.516 H2 C1 #6 H4 5 1 5 0 109.716 108.836 0.880 0.009 0.516 H3 C1 #6 H4 5 1 5 0 111.218 108.836 2.382 0.063 0.516 TOTAL ANGLE STRAIN ENERGY = 1.9179 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 122.340 1.416 -0.005 -0.007 0.404 O2 S1 #1 O1 32 18 32 0 122.340 1.416 -0.002 -0.002 0.404 O1 S1 #1 N1 32 18 43 0 107.285 -1.263 -0.005 0.006 0.384 N1 S1 #1 O1 43 18 32 0 107.285 -1.263 -0.008 0.007 0.281 O1 S1 #1 C1 32 18 1 0 108.323 1.257 -0.005 -0.006 0.390 C1 S1 #1 O1 1 18 32 0 108.323 1.257 0.010 -0.003 -0.091 O2 S1 #1 N1 32 18 43 0 106.840 -1.708 -0.002 0.003 0.384 N1 S1 #1 O2 43 18 32 0 106.840 -1.708 -0.008 0.010 0.281 O2 S1 #1 C1 32 18 1 0 108.559 1.493 -0.002 -0.003 0.390 C1 S1 #1 O2 1 18 32 0 108.559 1.493 0.010 -0.003 -0.091 N1 S1 #1 C1 43 18 1 0 101.528 3.514 -0.008 -0.043 0.607 C1 S1 #1 N1 1 18 43 0 101.528 3.514 0.010 -0.001 -0.008 N1 O3 #4 H5 43 6 21 0 104.617 1.364 0.017 0.017 0.300 H5 O3 #4 N1 21 6 43 0 104.617 1.364 0.012 0.004 0.100 S1 N1 #5 O3 18 43 6 0 108.218 3.907 -0.008 -0.040 0.500 O3 N1 #5 S1 6 43 18 0 108.218 3.907 0.017 0.050 0.300 S1 N1 #5 H1 18 43 28 0 113.995 -2.886 -0.008 0.021 0.350 H1 N1 #5 S1 28 43 18 0 113.995 -2.886 -0.004 0.002 0.050 O3 N1 #5 H1 6 43 28 0 113.614 3.614 0.017 0.046 0.300 H1 N1 #5 O3 28 43 6 0 113.614 3.614 -0.004 -0.004 0.100 S1 C1 #6 H2 18 1 5 0 107.786 0.931 0.010 0.005 0.218 H2 C1 #6 S1 5 1 18 0 107.786 0.931 -0.001 0.000 0.121 S1 C1 #6 H3 18 1 5 0 108.891 2.036 0.010 0.011 0.218 H3 C1 #6 S1 5 1 18 0 108.891 2.036 -0.002 -0.001 0.121 S1 C1 #6 H4 18 1 5 0 109.366 2.511 0.010 0.013 0.218 H4 C1 #6 S1 5 1 18 0 109.366 2.511 -0.002 -0.001 0.121 H2 C1 #6 H3 5 1 5 0 109.792 0.956 -0.001 0.000 0.115 H3 C1 #6 H2 5 1 5 0 109.792 0.956 -0.002 0.000 0.115 H2 C1 #6 H4 5 1 5 0 109.716 0.880 -0.001 0.000 0.115 H4 C1 #6 H2 5 1 5 0 109.716 0.880 -0.002 0.000 0.115 H3 C1 #6 H4 5 1 5 0 111.218 2.382 -0.002 -0.001 0.115 H4 C1 #6 H3 5 1 5 0 111.218 2.382 -0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0762 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 O3 H1 #7 18 43 6 28 -46.489 0.000 0.000 S1 N1 H1 O3 #4 18 43 28 6 48.943 0.000 0.000 O3 N1 H1 S1 #1 6 43 28 18 -48.751 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #5 O3 #4 H5 18 43 6 21 0 -60.978 0.000 0.000 0.000 0.274 O1 S1 #1 N1 #5 O3 32 18 43 6 0 179.302 0.000 0.000 0.000 0.350 O1 S1 #1 N1 #5 H1 32 18 43 28 0 -53.245 0.642 0.528 0.342 0.000 O1 S1 #1 C1 #6 H2 32 18 1 5 0 -65.336 0.491 0.000 0.585 0.388 O1 S1 #1 C1 #6 H3 32 18 1 5 0 53.718 0.391 0.000 0.585 0.388 O1 S1 #1 C1 #6 H4 32 18 1 5 0 175.436 0.009 0.000 0.585 0.388 O2 S1 #1 N1 #5 O3 32 18 43 6 0 46.496 0.042 0.000 0.000 0.350 O2 S1 #1 N1 #5 H1 32 18 43 28 0 173.949 0.005 0.528 0.342 0.000 O2 S1 #1 C1 #6 H2 32 18 1 5 0 69.542 0.537 0.000 0.585 0.388 O2 S1 #1 C1 #6 H3 32 18 1 5 0 -171.404 0.032 0.000 0.585 0.388 O2 S1 #1 C1 #6 H4 32 18 1 5 0 -49.687 0.368 0.000 0.585 0.388 O3 N1 #5 S1 #1 C1 6 43 18 1 0 -67.152 0.012 0.000 0.000 0.350 N1 S1 #1 C1 #6 H2 43 18 1 5 0 -178.102 0.000 0.000 -0.412 0.121 N1 S1 #1 C1 #6 H3 43 18 1 5 0 -59.049 -0.303 0.000 -0.412 0.121 N1 S1 #1 C1 #6 H4 43 18 1 5 0 62.669 -0.325 0.000 -0.412 0.121 C1 S1 #1 N1 #5 H1 1 18 43 28 0 60.301 -2.498 -1.508 -1.816 -0.175 H1 N1 #5 O3 #4 H5 28 43 6 21 0 171.351 0.014 0.000 0.000 0.274 TOTAL TORSION STRAIN ENERGY = -0.5827 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.489 1.718 5.854 -4.136 -0.645 -0.583 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O1 #2 3.773 -0.070 0.040 -0.110 13.424 3.590 0.076 O3 #4 O2 #3 2.793 0.707 1.482 -0.775 18.049 3.590 0.076 C1 #6 O3 #4 3.060 0.312 0.840 -0.528 -2.671 3.771 0.068 H1 #7 C1 #6 2.903 0.003 0.148 -0.145 3.727 3.276 0.033 H2 #8 O1 #2 2.894 0.037 0.222 -0.185 0.000 3.368 0.034 H2 #8 O2 #3 2.933 0.020 0.189 -0.169 0.000 3.368 0.034 H2 #8 N1 #5 3.655 -0.029 0.021 -0.050 0.000 3.563 0.030 H3 #9 O1 #2 2.824 0.078 0.294 -0.217 0.000 3.368 0.034 H3 #9 O2 #3 3.535 -0.032 0.018 -0.050 0.000 3.368 0.034 H3 #9 O3 #4 3.411 -0.034 0.025 -0.060 0.000 3.325 0.035 H3 #9 N1 #5 2.864 0.163 0.408 -0.245 0.000 3.563 0.030 H3 #9 H1 #7 2.667 -0.019 0.038 -0.057 0.000 2.792 0.021 H4 #10 O1 #2 3.536 -0.032 0.018 -0.050 0.000 3.368 0.034 H4 #10 O2 #3 2.810 0.088 0.311 -0.223 0.000 3.368 0.034 H4 #10 O3 #4 2.715 0.144 0.407 -0.263 0.000 3.325 0.035 H4 #10 N1 #5 2.904 0.126 0.350 -0.225 0.000 3.563 0.030 H5 #11 S1 #1 2.640 0.397 0.957 -0.559 49.360 3.305 0.065 H5 #11 O2 #3 2.357 -0.016 0.038 -0.054 -35.870 2.494 0.019 H5 #11 C1 #6 3.424 -0.031 0.019 -0.049 4.022 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,6-DIHYDRO-6-OXO-2,2,4-TRIMETHYLQUINOLINE 981051410 New Structure Name/Conformational Index: DISHES RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CR N1 #2 N=C C1 #3 C=N C2 #4 C=C C3 #5 C=C C4 #6 C=OR C5 #7 C=C C6 #8 C=C C7 #9 C=C C8 #10 C=C C9 #11 CR C10 #12 CR C11 #13 CR C12 #14 CR H2 #15 HC H3 #16 HC H5 #17 HC H8 #18 HC H111 #19 HC H211 #20 HC H311 #21 HC H110 #22 HC H210 #23 HC H310 #24 HC H112 #25 HC H212 #26 HC H312 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 N1 #2 9 C1 #3 3 C2 #4 2 C3 #5 2 C4 #6 3 C5 #7 2 C6 #8 2 C7 #9 2 C8 #10 2 C9 #11 1 C10 #12 1 C11 #13 1 C12 #14 1 H2 #15 5 H3 #16 5 H5 #17 5 H8 #18 5 H111 #19 5 H211 #20 5 H311 #21 5 H110 #22 5 H210 #23 5 H310 #24 5 H112 #25 5 H212 #26 5 H312 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H2 #15 0.000 H3 #16 0.000 H5 #17 0.000 H8 #18 0.000 H111 #19 0.000 H211 #20 0.000 H311 #21 0.000 H110 #22 0.000 H210 #23 0.000 H310 #24 0.000 H112 #25 0.000 H212 #26 0.000 H312 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 N1 #2 -0.696 C1 #3 0.421 C2 #4 -0.136 C3 #5 -0.136 C4 #6 0.541 C5 #7 -0.136 C6 #8 0.014 C7 #9 -0.138 C8 #10 -0.288 C9 #11 0.384 C10 #12 0.138 C11 #13 0.000 C12 #14 0.000 H2 #15 0.150 H3 #16 0.150 H5 #17 0.150 H8 #18 0.150 H111 #19 0.000 H211 #20 0.000 H311 #21 0.000 H110 #22 0.000 H210 #23 0.000 H310 #24 0.000 H112 #25 0.000 H212 #26 0.000 H312 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 13.80188 Bond Stretching 1.55200 Angle Bending 11.69541 Out-of-Plane Bending 0.00000 Stretch-Bend 0.53034 Bond Torsion Rotatable Bonds -1.71649 Ring Bonds -2.34451 Total Torsion -4.06099 Nonbonded vdW Repulsion 52.21390 vdW Attraction -27.34460 Net vdW 24.86930 Electrostatic -20.78417 RMS gradient = 3.36E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C4 #6 7 3 0 1.224 1.222 0.002 0.004 12.950 N1 #2 C1 #3 9 3 0 1.286 1.290 -0.004 0.009 10.077 N1 #2 C9 #11 9 1 0 1.468 1.458 0.010 0.035 4.763 C1 #3 C2 #4 3 2 1 1.482 1.468 0.014 0.064 4.565 C1 #3 C6 #8 3 2 1 1.498 1.468 0.030 0.280 4.565 C2 #4 C3 #5 2 2 0 1.334 1.333 0.001 0.000 9.505 C2 #4 H2 #15 2 5 0 1.084 1.083 0.001 0.001 5.170 C3 #5 C4 #6 2 3 1 1.469 1.468 0.001 0.000 4.565 C3 #5 H3 #16 2 5 0 1.083 1.083 0.000 0.000 5.170 C4 #6 C5 #7 3 2 1 1.473 1.468 0.005 0.010 4.565 C5 #7 C6 #8 2 2 0 1.341 1.333 0.008 0.046 9.505 C5 #7 H5 #17 2 5 0 1.083 1.083 0.000 0.000 5.170 C6 #8 C7 #9 2 2 1 1.454 1.430 0.024 0.215 5.310 C7 #9 C8 #10 2 2 0 1.343 1.333 0.010 0.070 9.505 C7 #9 C10 #12 2 1 0 1.503 1.482 0.021 0.137 4.539 C8 #10 C9 #11 2 1 0 1.509 1.482 0.027 0.230 4.539 C8 #10 H8 #18 2 5 0 1.089 1.083 0.006 0.012 5.170 C9 #11 C11 #13 1 1 0 1.534 1.508 0.026 0.204 4.258 C9 #11 C12 #14 1 1 0 1.535 1.508 0.027 0.205 4.258 C10 #12 H110 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #12 H210 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #12 H310 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #13 H111 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #13 H211 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #13 H311 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #14 H112 #25 1 5 0 1.096 1.093 0.003 0.004 4.766 C12 #14 H212 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #14 H312 #27 1 5 0 1.097 1.093 0.004 0.005 4.766 TOTAL BOND STRAIN ENERGY = 1.5520 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #2 C9 3 9 1 0 120.354 106.409 13.945 3.379 0.878 N1 C1 #3 C2 9 3 2 1 117.289 122.253 -4.964 0.464 0.831 N1 C1 #3 C6 9 3 2 1 125.443 122.253 3.190 0.181 0.831 C2 C1 #3 C6 2 3 2 2 117.268 112.562 4.706 0.458 0.976 C1 C2 #4 C3 3 2 2 1 122.139 111.297 10.842 1.298 0.545 C1 C2 #4 H2 3 2 5 1 116.398 117.291 -0.893 0.009 0.487 C3 C2 #4 H2 2 2 5 0 121.464 121.004 0.460 0.002 0.535 C2 C3 #5 C4 2 2 3 1 120.813 111.297 9.516 1.010 0.545 C2 C3 #5 H3 2 2 5 0 122.326 121.004 1.322 0.020 0.535 C4 C3 #5 H3 3 2 5 1 116.861 117.291 -0.430 0.002 0.487 O1 C4 #6 C3 7 3 2 1 121.203 122.623 -1.420 0.042 0.936 O1 C4 #6 C5 7 3 2 1 121.169 122.623 -1.454 0.044 0.936 C3 C4 #6 C5 2 3 2 2 117.628 112.562 5.066 0.530 0.976 C4 C5 #7 C6 3 2 2 1 122.730 111.297 11.433 1.437 0.545 C4 C5 #7 H5 3 2 5 1 114.150 117.291 -3.141 0.108 0.487 C6 C5 #7 H5 2 2 5 0 123.120 121.004 2.116 0.052 0.535 C1 C6 #8 C5 3 2 2 1 119.422 111.297 8.125 0.744 0.545 C1 C6 #8 C7 3 2 2 2 116.364 118.456 -2.092 0.087 0.893 C5 C6 #8 C7 2 2 2 1 124.214 121.550 2.664 0.114 0.747 C6 C7 #9 C8 2 2 2 1 118.199 121.550 -3.351 0.188 0.747 C6 C7 #9 C10 2 2 1 1 120.646 116.929 3.717 0.202 0.684 C8 C7 #9 C10 2 2 1 0 121.155 122.141 -0.986 0.014 0.672 C7 C8 #10 C9 2 2 1 0 125.049 122.141 2.908 0.122 0.672 C7 C8 #10 H8 2 2 5 0 119.307 121.004 -1.697 0.034 0.535 C9 C8 #10 H8 1 2 5 0 115.644 120.108 -4.464 0.201 0.446 N1 C9 #11 C8 9 1 2 0 114.591 109.577 5.014 0.595 1.118 N1 C9 #11 C11 9 1 1 0 106.941 108.194 -1.253 0.039 1.136 N1 C9 #11 C12 9 1 1 0 106.936 108.194 -1.258 0.040 1.136 C8 C9 #11 C11 2 1 1 0 109.286 109.445 -0.159 0.000 0.736 C8 C9 #11 C12 2 1 1 0 109.282 109.445 -0.163 0.000 0.736 C11 C9 #11 C12 1 1 1 0 109.704 109.608 0.096 0.000 0.851 C7 C10 #12 H110 2 1 5 0 110.760 110.292 0.468 0.003 0.632 C7 C10 #12 H210 2 1 5 0 110.761 110.292 0.469 0.003 0.632 C7 C10 #12 H310 2 1 5 0 111.937 110.292 1.645 0.037 0.632 H110 C10 #12 H210 5 1 5 0 108.884 108.836 0.048 0.000 0.516 H110 C10 #12 H310 5 1 5 0 107.169 108.836 -1.667 0.032 0.516 H210 C10 #12 H310 5 1 5 0 107.171 108.836 -1.665 0.032 0.516 C9 C11 #13 H111 1 1 5 0 111.149 110.549 0.600 0.005 0.636 C9 C11 #13 H211 1 1 5 0 111.123 110.549 0.574 0.005 0.636 C9 C11 #13 H311 1 1 5 0 111.664 110.549 1.115 0.017 0.636 H111 C11 #13 H211 5 1 5 0 107.086 108.836 -1.750 0.035 0.516 H111 C11 #13 H311 5 1 5 0 107.863 108.836 -0.973 0.011 0.516 H211 C11 #13 H311 5 1 5 0 107.756 108.836 -1.080 0.013 0.516 C9 C12 #14 H112 1 1 5 0 111.121 110.549 0.572 0.005 0.636 C9 C12 #14 H212 1 1 5 0 111.662 110.549 1.113 0.017 0.636 C9 C12 #14 H312 1 1 5 0 111.147 110.549 0.598 0.005 0.636 H112 C12 #14 H212 5 1 5 0 107.761 108.836 -1.075 0.013 0.516 H112 C12 #14 H312 5 1 5 0 107.085 108.836 -1.751 0.035 0.516 H212 C12 #14 H312 5 1 5 0 107.863 108.836 -0.973 0.011 0.516 TOTAL ANGLE STRAIN ENERGY = 11.6954 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #2 C9 3 9 1 0 120.354 13.945 -0.004 -0.072 0.580 C9 N1 #2 C1 1 9 3 0 120.354 13.945 0.010 0.116 0.326 N1 C1 #3 C2 9 3 2 1 117.289 -4.964 -0.004 0.027 0.610 C2 C1 #3 N1 2 3 9 1 117.289 -4.964 0.014 -0.040 0.227 N1 C1 #3 C6 9 3 2 1 125.443 3.190 -0.004 -0.017 0.610 C6 C1 #3 N1 2 3 9 1 125.443 3.190 0.030 0.055 0.227 C2 C1 #3 C6 2 3 2 3 117.268 4.706 0.014 0.050 0.300 C6 C1 #3 C2 2 3 2 3 117.268 4.706 0.030 0.107 0.300 C1 C2 #4 C3 3 2 2 2 122.139 10.842 0.014 0.043 0.112 C3 C2 #4 C1 2 2 3 2 122.139 10.842 0.001 0.003 0.155 C1 C2 #4 H2 3 2 5 1 116.398 -0.893 0.014 -0.008 0.264 H2 C2 #4 C1 5 2 3 1 116.398 -0.893 0.001 -0.001 0.156 C3 C2 #4 H2 2 2 5 0 121.464 0.460 0.001 0.000 0.207 H2 C2 #4 C3 5 2 2 0 121.464 0.460 0.001 0.000 0.157 C2 C3 #5 C4 2 2 3 2 120.813 9.516 0.001 0.003 0.155 C4 C3 #5 C2 3 2 2 2 120.813 9.516 0.001 0.003 0.112 C2 C3 #5 H3 2 2 5 0 122.326 1.322 0.001 0.000 0.207 H3 C3 #5 C2 5 2 2 0 122.326 1.322 0.000 0.000 0.157 C4 C3 #5 H3 3 2 5 1 116.861 -0.430 0.001 0.000 0.264 H3 C3 #5 C4 5 2 3 1 116.861 -0.430 0.000 0.000 0.156 O1 C4 #6 C3 7 3 2 1 121.203 -1.420 0.002 -0.006 0.794 C3 C4 #6 O1 2 3 7 1 121.203 -1.420 0.001 -0.001 0.214 O1 C4 #6 C5 7 3 2 1 121.169 -1.454 0.002 -0.006 0.794 C5 C4 #6 O1 2 3 7 1 121.169 -1.454 0.005 -0.004 0.214 C3 C4 #6 C5 2 3 2 3 117.628 5.066 0.001 0.004 0.300 C5 C4 #6 C3 2 3 2 3 117.628 5.066 0.005 0.021 0.300 C4 C5 #7 C6 3 2 2 2 122.730 11.433 0.005 0.017 0.112 C6 C5 #7 C4 2 2 3 2 122.730 11.433 0.008 0.037 0.155 C4 C5 #7 H5 3 2 5 1 114.150 -3.141 0.005 -0.011 0.264 H5 C5 #7 C4 5 2 3 1 114.150 -3.141 0.000 0.000 0.156 C6 C5 #7 H5 2 2 5 0 123.120 2.116 0.008 0.009 0.207 H5 C5 #7 C6 5 2 2 0 123.120 2.116 0.000 0.000 0.157 C1 C6 #8 C5 3 2 2 2 119.422 8.125 0.030 0.069 0.112 C5 C6 #8 C1 2 2 3 2 119.422 8.125 0.008 0.026 0.155 C1 C6 #8 C7 3 2 2 3 116.364 -2.092 0.030 -0.047 0.300 C7 C6 #8 C1 2 2 3 3 116.364 -2.092 0.024 -0.038 0.300 C5 C6 #8 C7 2 2 2 1 124.214 2.664 0.008 0.012 0.219 C7 C6 #8 C5 2 2 2 1 124.214 2.664 0.024 0.041 0.250 C6 C7 #9 C8 2 2 2 1 118.199 -3.351 0.024 -0.051 0.250 C8 C7 #9 C6 2 2 2 1 118.199 -3.351 0.010 -0.019 0.219 C6 C7 #9 C10 2 2 1 2 120.646 3.717 0.024 0.061 0.269 C10 C7 #9 C6 1 2 2 2 120.646 3.717 0.021 0.043 0.222 C8 C7 #9 C10 2 2 1 0 121.155 -0.986 0.010 -0.005 0.207 C10 C7 #9 C8 1 2 2 0 121.155 -0.986 0.021 -0.011 0.203 C7 C8 #10 C9 2 2 1 0 125.049 2.908 0.010 0.015 0.207 C9 C8 #10 C7 1 2 2 0 125.049 2.908 0.027 0.040 0.203 C7 C8 #10 H8 2 2 5 0 119.307 -1.697 0.010 -0.009 0.207 H8 C8 #10 C7 5 2 2 0 119.307 -1.697 0.006 -0.004 0.157 C9 C8 #10 H8 1 2 5 0 115.644 -4.464 0.027 -0.066 0.215 H8 C8 #10 C9 5 2 1 0 115.644 -4.464 0.006 -0.008 0.128 N1 C9 #11 C8 9 1 2 0 114.591 5.014 0.010 0.038 0.300 C8 C9 #11 N1 2 1 9 0 114.591 5.014 0.027 0.103 0.300 N1 C9 #11 C11 9 1 1 0 106.941 -1.253 0.010 -0.010 0.300 C11 C9 #11 N1 1 1 9 0 106.941 -1.253 0.026 -0.025 0.300 N1 C9 #11 C12 9 1 1 0 106.936 -1.258 0.010 -0.010 0.300 C12 C9 #11 N1 1 1 9 0 106.936 -1.258 0.027 -0.025 0.300 C8 C9 #11 C11 2 1 1 0 109.286 -0.159 0.027 -0.002 0.197 C11 C9 #11 C8 1 1 2 0 109.286 -0.159 0.026 -0.001 0.136 C8 C9 #11 C12 2 1 1 0 109.282 -0.163 0.027 -0.002 0.197 C12 C9 #11 C8 1 1 2 0 109.282 -0.163 0.027 -0.001 0.136 C11 C9 #11 C12 1 1 1 0 109.704 0.096 0.026 0.001 0.206 C12 C9 #11 C11 1 1 1 0 109.704 0.096 0.027 0.001 0.206 C7 C10 #12 H110 2 1 5 0 110.760 0.468 0.021 0.006 0.234 H110 C10 #12 C7 5 1 2 0 110.760 0.468 0.002 0.000 0.088 C7 C10 #12 H210 2 1 5 0 110.761 0.469 0.021 0.006 0.234 H210 C10 #12 C7 5 1 2 0 110.761 0.469 0.002 0.000 0.088 C7 C10 #12 H310 2 1 5 0 111.937 1.645 0.021 0.020 0.234 H310 C10 #12 C7 5 1 2 0 111.937 1.645 0.003 0.001 0.088 H110 C10 #12 H210 5 1 5 0 108.884 0.048 0.002 0.000 0.115 H210 C10 #12 H110 5 1 5 0 108.884 0.048 0.002 0.000 0.115 H110 C10 #12 H310 5 1 5 0 107.169 -1.667 0.002 -0.001 0.115 H310 C10 #12 H110 5 1 5 0 107.169 -1.667 0.003 -0.001 0.115 H210 C10 #12 H310 5 1 5 0 107.171 -1.665 0.002 -0.001 0.115 H310 C10 #12 H210 5 1 5 0 107.171 -1.665 0.003 -0.001 0.115 C9 C11 #13 H111 1 1 5 0 111.149 0.600 0.026 0.009 0.227 H111 C11 #13 C9 5 1 1 0 111.149 0.600 0.004 0.000 0.070 C9 C11 #13 H211 1 1 5 0 111.123 0.574 0.026 0.009 0.227 H211 C11 #13 C9 5 1 1 0 111.123 0.574 0.003 0.000 0.070 C9 C11 #13 H311 1 1 5 0 111.664 1.115 0.026 0.017 0.227 H311 C11 #13 C9 5 1 1 0 111.664 1.115 0.003 0.001 0.070 H111 C11 #13 H211 5 1 5 0 107.086 -1.750 0.004 -0.002 0.115 H211 C11 #13 H111 5 1 5 0 107.086 -1.750 0.003 -0.002 0.115 H111 C11 #13 H311 5 1 5 0 107.863 -0.973 0.004 -0.001 0.115 H311 C11 #13 H111 5 1 5 0 107.863 -0.973 0.003 -0.001 0.115 H211 C11 #13 H311 5 1 5 0 107.756 -1.080 0.003 -0.001 0.115 H311 C11 #13 H211 5 1 5 0 107.756 -1.080 0.003 -0.001 0.115 C9 C12 #14 H112 1 1 5 0 111.121 0.572 0.027 0.009 0.227 H112 C12 #14 C9 5 1 1 0 111.121 0.572 0.003 0.000 0.070 C9 C12 #14 H212 1 1 5 0 111.662 1.113 0.027 0.017 0.227 H212 C12 #14 C9 5 1 1 0 111.662 1.113 0.003 0.001 0.070 C9 C12 #14 H312 1 1 5 0 111.147 0.598 0.027 0.009 0.227 H312 C12 #14 C9 5 1 1 0 111.147 0.598 0.004 0.000 0.070 H112 C12 #14 H212 5 1 5 0 107.761 -1.075 0.003 -0.001 0.115 H212 C12 #14 H112 5 1 5 0 107.761 -1.075 0.003 -0.001 0.115 H112 C12 #14 H312 5 1 5 0 107.085 -1.751 0.003 -0.002 0.115 H312 C12 #14 H112 5 1 5 0 107.085 -1.751 0.004 -0.002 0.115 H212 C12 #14 H312 5 1 5 0 107.863 -0.973 0.003 -0.001 0.115 H312 C12 #14 H212 5 1 5 0 107.863 -0.973 0.004 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5303 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C6 #8 9 3 2 2 0.000 0.000 0.130 N1 C1 C6 C2 #4 9 3 2 2 0.000 0.000 0.130 C2 C1 C6 N1 #2 2 3 2 9 0.000 0.000 0.130 C1 C2 C3 H2 #15 3 2 2 5 0.000 0.000 0.012 C1 C2 H2 C3 #5 3 2 5 2 0.000 0.000 0.012 C3 C2 H2 C1 #3 2 2 5 3 0.000 0.000 0.012 C2 C3 C4 H3 #16 2 2 3 5 0.000 0.000 0.012 C2 C3 H3 C4 #6 2 2 5 3 0.000 0.000 0.012 C4 C3 H3 C2 #4 3 2 5 2 0.000 0.000 0.012 O1 C4 C3 C5 #7 7 3 2 2 0.000 0.000 0.130 O1 C4 C5 C3 #5 7 3 2 2 0.000 0.000 0.130 C3 C4 C5 O1 #1 2 3 2 7 0.000 0.000 0.130 C4 C5 C6 H5 #17 3 2 2 5 0.000 0.000 0.012 C4 C5 H5 C6 #8 3 2 5 2 0.000 0.000 0.012 C6 C5 H5 C4 #6 2 2 5 3 0.000 0.000 0.012 C1 C6 C5 C7 #9 3 2 2 2 0.000 0.000 0.020 C1 C6 C7 C5 #7 3 2 2 2 0.000 0.000 0.020 C5 C6 C7 C1 #3 2 2 2 3 0.000 0.000 0.020 C6 C7 C8 C10 #12 2 2 2 1 0.000 0.000 0.027 C6 C7 C10 C8 #10 2 2 1 2 0.000 0.000 0.027 C8 C7 C10 C6 #8 2 2 1 2 0.000 0.000 0.027 C7 C8 C9 H8 #18 2 2 1 5 0.000 0.000 0.013 C7 C8 H8 C9 #11 2 2 5 1 0.000 0.000 0.013 C9 C8 H8 C7 #9 1 2 5 2 0.000 0.000 0.013 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C4 #6 C3 #5 C2 7 3 2 2 1 179.993 0.000 0.362 1.978 0.000 O1 C4 #6 C3 #5 H3 7 3 2 5 1 -0.002 0.000 0.000 2.046 0.000 O1 C4 #6 C5 #7 C6 7 3 2 2 1 -179.997 0.000 0.362 1.978 0.000 O1 C4 #6 C5 #7 H5 7 3 2 5 1 0.000 0.000 0.000 2.046 0.000 N1 C1 #3 C2 #4 C3 9 3 2 2 1 179.998 0.000 0.296 1.514 0.481 N1 C1 #3 C2 #4 H2 9 3 2 5 1 0.006 -0.760 -0.290 1.519 -0.470 N1 C1 #3 C6 #8 C5 9 3 2 2 1 179.998 0.000 0.296 1.514 0.481 N1 C1 #3 C6 #8 C7 9 3 2 2 1 0.002 0.777 0.296 1.514 0.481 N1 C9 #11 C8 #10 C7 9 1 2 2 0 0.005 -0.650 0.000 0.000 -0.650 N1 C9 #11 C8 #10 H8 9 1 2 5 0 -179.998 0.000 0.000 0.000 0.000 N1 C9 #11 C11 #13 H111 9 1 1 5 0 -62.819 0.002 0.000 0.000 0.300 N1 C9 #11 C11 #13 H211 9 1 1 5 0 56.334 0.003 0.000 0.000 0.300 N1 C9 #11 C11 #13 H311 9 1 1 5 0 176.680 0.002 0.000 0.000 0.300 N1 C9 #11 C12 #14 H112 9 1 1 5 0 -56.338 0.003 0.000 0.000 0.300 N1 C9 #11 C12 #14 H212 9 1 1 5 0 -176.689 0.002 0.000 0.000 0.300 N1 C9 #11 C12 #14 H312 9 1 1 5 0 62.813 0.002 0.000 0.000 0.300 C1 N1 #2 C9 #11 C8 3 9 1 2 0 -0.006 0.000 0.000 0.000 0.000 C1 N1 #2 C9 #11 C11 3 9 1 1 0 121.266 0.000 0.000 0.000 0.000 C1 N1 #2 C9 #11 C12 3 9 1 1 0 -121.270 0.000 0.000 0.000 0.000 C1 C2 #4 C3 #5 C4 3 2 2 3 0 0.006 0.000 0.000 12.000 0.000 C1 C2 #4 C3 #5 H3 3 2 2 5 0 -179.999 0.000 0.000 12.000 0.000 C1 C6 #8 C5 #7 C4 3 2 2 3 0 0.002 0.000 0.000 12.000 0.000 C1 C6 #8 C5 #7 H5 3 2 2 5 0 -179.996 0.000 0.000 12.000 0.000 C1 C6 #8 C7 #9 C8 3 2 2 2 1 -0.003 0.000 0.000 1.800 0.000 C1 C6 #8 C7 #9 C10 3 2 2 1 1 179.999 0.000 0.000 1.800 0.000 C2 C1 #3 N1 #2 C9 2 3 9 1 0 -179.999 0.000 0.000 16.000 0.000 C2 C1 #3 C6 #8 C5 2 3 2 2 1 0.000 0.000 0.000 2.500 0.000 C2 C1 #3 C6 #8 C7 2 3 2 2 1 -179.996 0.000 0.000 2.500 0.000 C2 C3 #5 C4 #6 C5 2 2 3 2 1 -0.004 0.000 0.000 2.500 0.000 C3 C2 #4 C1 #3 C6 2 2 3 2 1 -0.004 0.000 0.000 2.500 0.000 C3 C4 #6 C5 #7 C6 2 3 2 2 1 0.000 0.000 0.000 2.500 0.000 C3 C4 #6 C5 #7 H5 2 3 2 5 1 179.997 0.000 0.000 2.500 0.000 C4 C3 #5 C2 #4 H2 3 2 2 5 0 179.998 0.000 0.000 12.000 0.000 C4 C5 #7 C6 #8 C7 3 2 2 2 0 179.998 0.000 0.000 12.000 0.000 C5 C4 #6 C3 #5 H3 2 3 2 5 1 -179.999 0.000 0.000 2.500 0.000 C5 C6 #8 C7 #9 C8 2 2 2 2 1 -180.000 0.000 0.094 1.621 0.877 C5 C6 #8 C7 #9 C10 2 2 2 1 1 0.002 -0.728 -0.418 2.089 -0.310 C6 C1 #3 N1 #2 C9 2 3 9 1 0 0.003 0.000 0.000 16.000 0.000 C6 C1 #3 C2 #4 H2 2 3 2 5 1 -179.996 0.000 0.000 2.500 0.000 C6 C7 #9 C8 #10 C9 2 2 2 1 0 0.000 0.000 0.000 12.000 0.000 C6 C7 #9 C8 #10 H8 2 2 2 5 0 -179.997 0.000 0.000 12.000 0.000 C6 C7 #9 C10 #12 H110 2 2 1 5 2 -60.464 0.000 0.000 0.000 0.055 C6 C7 #9 C10 #12 H210 2 2 1 5 2 60.457 0.000 0.000 0.000 0.055 C6 C7 #9 C10 #12 H310 2 2 1 5 2 179.998 0.000 0.000 0.000 0.055 C7 C6 #8 C5 #7 H5 2 2 2 5 0 0.001 0.000 0.000 12.000 0.000 C7 C8 #10 C9 #11 C11 2 2 1 1 0 -119.971 -0.548 -0.494 0.274 -0.630 C7 C8 #10 C9 #11 C12 2 2 1 1 0 119.972 -0.548 -0.494 0.274 -0.630 C8 C7 #9 C10 #12 H110 2 2 1 5 0 119.538 -0.718 0.501 -0.410 -0.535 C8 C7 #9 C10 #12 H210 2 2 1 5 0 -119.541 -0.718 0.501 -0.410 -0.535 C8 C7 #9 C10 #12 H310 2 2 1 5 0 0.000 -0.034 0.501 -0.410 -0.535 C8 C9 #11 C11 #13 H111 2 1 1 5 0 61.754 -0.082 0.321 -0.411 0.144 C8 C9 #11 C11 #13 H211 2 1 1 5 0 -179.092 0.000 0.321 -0.411 0.144 C8 C9 #11 C11 #13 H311 2 1 1 5 0 -58.746 -0.056 0.321 -0.411 0.144 C8 C9 #11 C12 #14 H112 2 1 1 5 0 179.094 0.000 0.321 -0.411 0.144 C8 C9 #11 C12 #14 H212 2 1 1 5 0 58.743 -0.056 0.321 -0.411 0.144 C8 C9 #11 C12 #14 H312 2 1 1 5 0 -61.755 -0.082 0.321 -0.411 0.144 C9 C8 #10 C7 #9 C10 1 2 2 1 0 179.998 0.000 -0.403 12.000 0.000 C10 C7 #9 C8 #10 H8 1 2 2 5 0 0.001 0.000 0.000 12.000 0.000 C11 C9 #11 C8 #10 H8 1 1 2 5 0 60.026 0.056 0.075 0.000 0.358 C11 C9 #11 C12 #14 H112 1 1 1 5 0 59.295 0.017 0.639 -0.630 0.264 C11 C9 #11 C12 #14 H212 1 1 1 5 0 -61.056 -0.008 0.639 -0.630 0.264 C11 C9 #11 C12 #14 H312 1 1 1 5 0 178.445 0.000 0.639 -0.630 0.264 C12 C9 #11 C8 #10 H8 1 1 2 5 0 -60.031 0.056 0.075 0.000 0.358 C12 C9 #11 C11 #13 H111 1 1 1 5 0 -178.448 0.000 0.639 -0.630 0.264 C12 C9 #11 C11 #13 H211 1 1 1 5 0 -59.295 0.017 0.639 -0.630 0.264 C12 C9 #11 C11 #13 H311 1 1 1 5 0 61.051 -0.008 0.639 -0.630 0.264 H2 C2 #4 C3 #5 H3 5 2 2 5 0 -0.007 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -4.0610 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 2.369 24.869 52.214 -27.345 -20.784 -1.716 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #3 O1 #1 4.099 -0.054 0.023 -0.077 -19.217 3.776 0.066 C2 #4 O1 #1 3.545 -0.022 0.211 -0.233 5.354 3.916 0.061 C3 #5 N1 #2 3.592 -0.009 0.266 -0.274 6.454 4.015 0.066 C4 #6 N1 #2 4.158 -0.060 0.029 -0.089 -29.725 3.892 0.069 C4 #6 C1 #3 2.875 1.704 2.822 -1.118 19.412 3.984 0.068 C5 #7 N1 #2 3.652 -0.029 0.217 -0.246 6.349 4.015 0.066 C5 #7 C2 #4 2.840 3.381 5.053 -1.673 1.585 4.193 0.068 C6 #8 O1 #1 3.571 -0.029 0.193 -0.222 -0.564 3.916 0.061 C6 #8 C3 #5 2.885 2.878 4.392 -1.514 -0.166 4.193 0.068 C7 #9 N1 #2 2.901 1.642 2.727 -1.085 8.117 4.015 0.066 C7 #9 C2 #4 3.852 -0.039 0.197 -0.236 1.196 4.193 0.068 C7 #9 C3 #5 4.336 -0.065 0.044 -0.109 1.419 4.193 0.068 C7 #9 C4 #6 3.834 -0.052 0.153 -0.206 -4.796 4.095 0.067 C8 #10 C1 #3 2.759 3.519 5.227 -1.708 -10.763 4.095 0.067 C8 #10 C2 #4 4.240 -0.067 0.059 -0.126 3.025 4.193 0.068 C8 #10 C5 #7 3.653 0.040 0.373 -0.333 2.629 4.193 0.068 C9 #11 C2 #4 3.743 -0.039 0.193 -0.232 -3.421 4.075 0.067 C9 #11 C5 #7 4.235 -0.063 0.040 -0.103 -4.037 4.075 0.067 C9 #11 C6 #8 2.898 1.979 3.184 -1.205 0.467 4.075 0.067 C10 #12 N1 #2 4.404 -0.046 0.013 -0.059 -7.171 3.867 0.069 C10 #12 C1 #3 3.908 -0.068 0.081 -0.148 3.663 3.961 0.068 C10 #12 C4 #6 4.453 -0.048 0.015 -0.063 5.516 3.961 0.068 C10 #12 C5 #7 2.980 1.424 2.431 -1.007 -1.540 4.075 0.067 C10 #12 C9 #11 3.909 -0.068 0.074 -0.142 3.340 3.938 0.068 C11 #13 C1 #3 3.415 0.065 0.421 -0.356 0.000 3.961 0.068 C11 #13 C2 #4 4.599 -0.046 0.014 -0.060 0.000 4.075 0.067 C11 #13 C6 #8 3.984 -0.066 0.089 -0.154 0.000 4.075 0.067 C11 #13 C7 #9 3.559 0.033 0.354 -0.321 0.000 4.075 0.067 C12 #14 C1 #3 3.415 0.065 0.421 -0.356 0.000 3.961 0.068 C12 #14 C2 #4 4.599 -0.046 0.014 -0.060 0.000 4.075 0.067 C12 #14 C6 #8 3.984 -0.066 0.089 -0.154 0.000 4.075 0.067 C12 #14 C7 #9 3.559 0.033 0.354 -0.321 0.000 4.075 0.067 H2 #15 N1 #2 2.560 0.641 1.103 -0.462 -9.963 3.489 0.031 H2 #15 C4 #6 3.437 -0.024 0.055 -0.079 5.798 3.633 0.027 H2 #15 C5 #7 3.923 -0.023 0.016 -0.039 -1.700 3.793 0.025 H2 #15 C6 #8 3.511 -0.017 0.065 -0.081 0.151 3.793 0.025 H3 #16 O1 #1 2.594 0.261 0.593 -0.332 -8.055 3.280 0.036 H3 #16 C1 #3 3.465 -0.025 0.050 -0.075 4.477 3.633 0.027 H3 #16 C5 #7 3.484 -0.014 0.071 -0.086 -1.434 3.793 0.025 H3 #16 C6 #8 3.966 -0.023 0.014 -0.037 0.179 3.793 0.025 H3 #16 H2 #15 2.479 0.055 0.195 -0.140 2.216 2.970 0.022 H5 #17 O1 #1 2.551 0.339 0.708 -0.369 -8.187 3.280 0.036 H5 #17 C1 #3 3.467 -0.025 0.050 -0.075 4.475 3.633 0.027 H5 #17 C2 #4 3.918 -0.024 0.016 -0.040 -1.702 3.793 0.025 H5 #17 C3 #5 3.463 -0.012 0.077 -0.089 -1.442 3.793 0.025 H5 #17 C7 #9 2.767 0.543 0.921 -0.378 -1.833 3.793 0.025 H5 #17 C10 #12 2.684 0.470 0.845 -0.375 2.518 3.599 0.028 H8 #18 N1 #2 3.476 -0.031 0.033 -0.064 -7.374 3.489 0.031 H8 #18 C1 #3 3.845 -0.025 0.013 -0.038 5.386 3.633 0.027 H8 #18 C6 #8 3.398 -0.004 0.097 -0.101 0.156 3.793 0.025 H8 #18 C10 #12 2.675 0.491 0.874 -0.383 1.895 3.599 0.028 H8 #18 C11 #13 2.798 0.265 0.552 -0.287 0.000 3.599 0.028 H8 #18 C12 #14 2.798 0.265 0.552 -0.287 0.000 3.599 0.028 H111 #19 N1 #2 2.696 0.321 0.653 -0.332 0.000 3.489 0.031 H111 #19 C1 #3 3.397 -0.021 0.064 -0.085 0.000 3.633 0.027 H111 #19 C6 #8 3.842 -0.024 0.021 -0.045 0.000 3.793 0.025 H111 #19 C7 #9 3.531 -0.018 0.061 -0.078 0.000 3.793 0.025 H111 #19 C8 #10 2.756 0.569 0.957 -0.388 0.000 3.793 0.025 H111 #19 C12 #14 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H211 #20 N1 #2 2.643 0.425 0.802 -0.377 0.000 3.489 0.031 H211 #20 C1 #3 3.809 -0.025 0.015 -0.040 0.000 3.633 0.027 H211 #20 C8 #10 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025 H211 #20 C12 #14 2.759 0.324 0.638 -0.314 0.000 3.599 0.028 H311 #21 N1 #2 3.387 -0.030 0.045 -0.076 0.000 3.489 0.031 H311 #21 C7 #9 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025 H311 #21 C8 #10 2.739 0.612 1.015 -0.403 0.000 3.793 0.025 H311 #21 C12 #14 2.781 0.289 0.587 -0.299 0.000 3.599 0.028 H311 #21 H8 #18 2.607 0.007 0.108 -0.101 0.000 2.970 0.022 H110 #22 C5 #7 2.982 0.195 0.429 -0.234 0.000 3.793 0.025 H110 #22 C6 #8 2.878 0.328 0.622 -0.294 0.000 3.793 0.025 H110 #22 C8 #10 3.197 0.049 0.198 -0.149 0.000 3.793 0.025 H110 #22 H5 #17 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H210 #23 C5 #7 2.982 0.195 0.429 -0.234 0.000 3.793 0.025 H210 #23 C6 #8 2.878 0.328 0.622 -0.294 0.000 3.793 0.025 H210 #23 C8 #10 3.197 0.049 0.198 -0.149 0.000 3.793 0.025 H210 #23 H5 #17 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H310 #24 C5 #7 4.058 -0.021 0.010 -0.032 0.000 3.793 0.025 H310 #24 C6 #8 3.490 -0.015 0.070 -0.085 0.000 3.793 0.025 H310 #24 C8 #10 2.611 1.040 1.587 -0.547 0.000 3.793 0.025 H310 #24 H8 #18 2.335 0.170 0.376 -0.205 0.000 2.970 0.022 H112 #25 N1 #2 2.643 0.425 0.802 -0.377 0.000 3.489 0.031 H112 #25 C1 #3 3.809 -0.025 0.015 -0.040 0.000 3.633 0.027 H112 #25 C8 #10 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025 H112 #25 C11 #13 2.759 0.324 0.639 -0.314 0.000 3.599 0.028 H112 #25 H211 #20 2.554 0.023 0.138 -0.115 0.000 2.970 0.022 H112 #25 H311 #21 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022 H212 #26 N1 #2 3.387 -0.030 0.045 -0.076 0.000 3.489 0.031 H212 #26 C7 #9 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025 H212 #26 C8 #10 2.739 0.612 1.015 -0.403 0.000 3.793 0.025 H212 #26 C11 #13 2.781 0.289 0.587 -0.299 0.000 3.599 0.028 H212 #26 H8 #18 2.607 0.007 0.108 -0.101 0.000 2.970 0.022 H212 #26 H211 #20 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022 H212 #26 H311 #21 2.603 0.008 0.110 -0.102 0.000 2.970 0.022 H312 #27 N1 #2 2.695 0.322 0.654 -0.332 0.000 3.489 0.031 H312 #27 C1 #3 3.397 -0.021 0.064 -0.085 0.000 3.633 0.027 H312 #27 C6 #8 3.842 -0.024 0.021 -0.045 0.000 3.793 0.025 H312 #27 C7 #9 3.531 -0.018 0.061 -0.078 0.000 3.793 0.025 H312 #27 C8 #10 2.756 0.569 0.957 -0.388 0.000 3.793 0.025 H312 #27 C11 #13 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIMETHYLAMMONIUM 1-CHLORO-1-NITRO-ETHYL ACETATE 981051410 New Structure Name/Conformational Index: DISJOE ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL O1 #2 O2N O2 #3 O2N O3 #4 OM2 O4 #5 OC=C N1 #6 NO2 C1 #7 C=C C2 #8 C=C C3 #9 CR C4 #10 CR H3 #11 HC H4 #12 HC H5 #13 HC H3F #14 HC H4F #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 O1 #2 32 O2 #3 32 O3 #4 35 O4 #5 6 N1 #6 45 C1 #7 2 C2 #8 2 C3 #9 1 C4 #10 1 H3 #11 5 H4 #12 5 H5 #13 5 H3F #14 5 H4F #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 -1.000 O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H3F #14 0.000 H4F #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.140 O1 #2 -0.520 O2 #3 -0.520 O3 #4 -0.850 O4 #5 -0.357 N1 #6 0.836 C1 #7 0.344 C2 #8 -0.073 C3 #9 0.280 C4 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H3F #14 0.000 H4F #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 76.64152 Bond Stretching 2.35311 Angle Bending 13.95021 Out-of-Plane Bending 0.64066 Stretch-Bend -0.65306 Bond Torsion Rotatable Bonds 6.01642 Ring Bonds 0.00000 Total Torsion 6.01642 Nonbonded vdW Repulsion 28.83593 vdW Attraction -14.21119 Net vdW 14.62474 Electrostatic 39.70945 RMS gradient = 3.11E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #7 12 2 0 1.734 1.720 0.014 0.045 3.390 O1 #2 N1 #6 32 45 0 1.246 1.233 0.013 0.108 9.420 O2 #3 N1 #6 32 45 0 1.246 1.233 0.013 0.107 9.420 O3 #4 C2 #8 35 2 0 1.270 1.250 0.020 0.286 10.343 O4 #5 C2 #8 6 2 0 1.426 1.373 0.053 0.987 5.520 O4 #5 C3 #9 6 1 0 1.430 1.418 0.012 0.054 5.047 N1 #6 C1 #7 45 2 0 1.455 1.430 0.025 0.207 4.725 C1 #7 C2 #8 2 2 0 1.361 1.333 0.028 0.515 9.505 C3 #9 C4 #10 1 1 0 1.519 1.508 0.011 0.033 4.258 C3 #9 H3 #11 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #9 H3F #14 1 5 0 1.096 1.093 0.003 0.004 4.766 C4 #10 H4 #12 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #10 H5 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #10 H4F #15 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.3531 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O4 #5 C3 2 6 1 0 115.222 103.614 11.608 2.625 0.967 O1 N1 #6 O2 32 45 32 0 124.288 128.036 -3.748 0.464 1.467 O1 N1 #6 C1 32 45 2 0 117.529 118.082 -0.553 0.009 1.294 O2 N1 #6 C1 32 45 2 0 117.529 118.082 -0.553 0.009 1.294 CL1 C1 #7 N1 12 2 45 0 116.053 115.543 0.510 0.006 1.076 CL1 C1 #7 C2 12 2 2 0 125.286 120.132 5.154 0.523 0.931 N1 C1 #7 C2 45 2 2 0 118.661 109.231 9.430 2.174 1.194 O3 C2 #8 O4 35 2 6 0 122.794 132.391 -9.597 2.525 1.172 O3 C2 #8 C1 35 2 2 0 126.591 137.103 -10.512 2.369 0.911 O4 C2 #8 C1 6 2 2 0 110.615 121.267 -10.652 2.985 1.117 O4 C3 #9 C4 6 1 1 0 107.732 108.133 -0.401 0.004 0.992 O4 C3 #9 H3 6 1 5 0 110.473 108.577 1.896 0.061 0.781 O4 C3 #9 H3F 6 1 5 0 110.472 108.577 1.895 0.061 0.781 C4 C3 #9 H3 1 1 5 0 108.946 110.549 -1.603 0.036 0.636 C4 C3 #9 H3F 1 1 5 0 108.947 110.549 -1.602 0.036 0.636 H3 C3 #9 H3F 5 1 5 0 110.210 108.836 1.374 0.021 0.516 C3 C4 #10 H4 1 1 5 0 110.608 110.549 0.059 0.000 0.636 C3 C4 #10 H5 1 1 5 0 110.893 110.549 0.344 0.002 0.636 C3 C4 #10 H4F 1 1 5 0 110.605 110.549 0.056 0.000 0.636 H4 C4 #10 H5 5 1 5 0 108.849 108.836 0.013 0.000 0.516 H4 C4 #10 H4F 5 1 5 0 106.924 108.836 -1.912 0.042 0.516 H5 C4 #10 H4F 5 1 5 0 108.853 108.836 0.017 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 13.9502 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O4 #5 C3 2 6 1 0 115.222 11.608 0.053 0.574 0.375 C3 O4 #5 C2 1 6 2 0 115.222 11.608 0.012 0.056 0.157 O1 N1 #6 O2 32 45 32 0 124.288 -3.748 0.013 -0.036 0.300 O2 N1 #6 O1 32 45 32 0 124.288 -3.748 0.013 -0.036 0.300 O1 N1 #6 C1 32 45 2 0 117.529 -0.553 0.013 -0.005 0.300 C1 N1 #6 O1 2 45 32 0 117.529 -0.553 0.025 -0.011 0.300 O2 N1 #6 C1 32 45 2 0 117.529 -0.553 0.013 -0.005 0.300 C1 N1 #6 O2 2 45 32 0 117.529 -0.553 0.025 -0.011 0.300 CL1 C1 #7 N1 12 2 45 0 116.053 0.510 0.014 0.009 0.500 N1 C1 #7 CL1 45 2 12 0 116.053 0.510 0.025 0.010 0.300 CL1 C1 #7 C2 12 2 2 0 125.286 5.154 0.014 0.089 0.500 C2 C1 #7 CL1 2 2 12 0 125.286 5.154 0.028 0.110 0.300 N1 C1 #7 C2 45 2 2 0 118.661 9.430 0.025 0.180 0.300 C2 C1 #7 N1 2 2 45 0 118.661 9.430 0.028 0.201 0.300 O3 C2 #8 O4 35 2 6 0 122.794 -9.597 0.020 -0.145 0.300 O4 C2 #8 O3 6 2 35 0 122.794 -9.597 0.053 -0.380 0.300 O3 C2 #8 C1 35 2 2 0 126.591 -10.512 0.020 -0.158 0.300 C1 C2 #8 O3 2 2 35 0 126.591 -10.512 0.028 -0.224 0.300 O4 C2 #8 C1 6 2 2 0 110.615 -10.652 0.053 -0.809 0.576 C1 C2 #8 O4 2 2 6 0 110.615 -10.652 0.028 -0.089 0.118 O4 C3 #9 C4 6 1 1 0 107.732 -0.401 0.012 -0.005 0.417 C4 C3 #9 O4 1 1 6 0 107.732 -0.401 0.011 -0.002 0.173 O4 C3 #9 H3 6 1 5 0 110.473 1.896 0.012 0.026 0.436 H3 C3 #9 O4 5 1 6 0 110.473 1.896 0.003 0.000 0.013 O4 C3 #9 H3F 6 1 5 0 110.472 1.895 0.012 0.026 0.436 H3F C3 #9 O4 5 1 6 0 110.472 1.895 0.003 0.000 0.013 C4 C3 #9 H3 1 1 5 0 108.946 -1.603 0.011 -0.010 0.227 H3 C3 #9 C4 5 1 1 0 108.946 -1.603 0.003 -0.001 0.070 C4 C3 #9 H3F 1 1 5 0 108.947 -1.602 0.011 -0.010 0.227 H3F C3 #9 C4 5 1 1 0 108.947 -1.602 0.003 -0.001 0.070 H3 C3 #9 H3F 5 1 5 0 110.210 1.374 0.003 0.001 0.115 H3F C3 #9 H3 5 1 5 0 110.210 1.374 0.003 0.001 0.115 C3 C4 #10 H4 1 1 5 0 110.608 0.059 0.011 0.000 0.227 H4 C4 #10 C3 5 1 1 0 110.608 0.059 0.002 0.000 0.070 C3 C4 #10 H5 1 1 5 0 110.893 0.344 0.011 0.002 0.227 H5 C4 #10 C3 5 1 1 0 110.893 0.344 0.001 0.000 0.070 C3 C4 #10 H4F 1 1 5 0 110.605 0.056 0.011 0.000 0.227 H4F C4 #10 C3 5 1 1 0 110.605 0.056 0.002 0.000 0.070 H4 C4 #10 H5 5 1 5 0 108.849 0.013 0.002 0.000 0.115 H5 C4 #10 H4 5 1 5 0 108.849 0.013 0.001 0.000 0.115 H4 C4 #10 H4F 5 1 5 0 106.924 -1.912 0.002 -0.001 0.115 H4F C4 #10 H4 5 1 5 0 106.924 -1.912 0.002 -0.001 0.115 H5 C4 #10 H4F 5 1 5 0 108.853 0.017 0.001 0.000 0.115 H4F C4 #10 H5 5 1 5 0 108.853 0.017 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6531 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 O2 C1 #7 32 45 32 2 -8.441 0.234 0.150 O1 N1 C1 O2 #3 32 45 2 32 7.861 0.203 0.150 O2 N1 C1 O1 #2 32 45 2 32 -7.861 0.203 0.150 CL1 C1 N1 C2 #8 12 2 45 2 0.000 0.000 0.020 CL1 C1 C2 N1 #6 12 2 2 45 0.000 0.000 0.020 N1 C1 C2 CL1 #1 45 2 2 12 0.000 0.000 0.020 O3 C2 O4 C1 #7 35 2 6 2 0.000 0.000 0.020 O3 C2 C1 O4 #5 35 2 2 6 0.000 0.000 0.020 O4 C2 C1 O3 #4 6 2 2 35 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6407 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #7 N1 #6 O1 12 2 45 32 0 -85.565 2.187 0.000 2.200 0.000 CL1 C1 #7 N1 #6 O2 12 2 45 32 0 85.563 2.187 0.000 2.200 0.000 CL1 C1 #7 C2 #8 O3 12 2 2 35 0 -179.998 0.000 0.000 12.000 0.000 CL1 C1 #7 C2 #8 O4 12 2 2 6 0 0.000 0.000 0.000 12.000 0.000 O1 N1 #6 C1 #7 C2 32 45 2 2 0 94.438 2.199 0.000 2.212 0.000 O2 N1 #6 C1 #7 C2 32 45 2 2 0 -94.433 2.199 0.000 2.212 0.000 O3 C2 #8 O4 #5 C3 35 2 6 1 0 -0.002 0.000 0.000 3.100 0.000 O3 C2 #8 C1 #7 N1 35 2 2 45 0 -0.002 0.000 0.000 12.000 0.000 O4 C2 #8 C1 #7 N1 6 2 2 45 0 179.997 0.000 0.000 12.000 0.000 O4 C3 #9 C4 #10 H4 6 1 1 5 0 59.139 0.295 -0.654 1.072 0.279 O4 C3 #9 C4 #10 H5 6 1 1 5 0 -179.998 0.000 -0.654 1.072 0.279 O4 C3 #9 C4 #10 H4F 6 1 1 5 0 -59.132 0.295 -0.654 1.072 0.279 C1 C2 #8 O4 #5 C3 2 2 6 1 0 179.999 0.000 -1.953 3.953 -1.055 C2 O4 #5 C3 #9 C4 2 6 1 1 0 -179.998 0.000 0.000 0.000 0.200 C2 O4 #5 C3 #9 H3 2 6 1 5 0 -61.102 0.000 0.000 0.000 0.306 C2 O4 #5 C3 #9 H3F 2 6 1 5 0 61.106 0.000 0.000 0.000 0.306 H3 C3 #9 C4 #10 H4 5 1 1 5 0 -60.729 -0.843 0.284 -1.386 0.314 H3 C3 #9 C4 #10 H5 5 1 1 5 0 60.134 -0.830 0.284 -1.386 0.314 H3 C3 #9 C4 #10 H4F 5 1 1 5 0 -179.000 0.000 0.284 -1.386 0.314 H4 C4 #10 C3 #9 H3F 5 1 1 5 0 179.006 0.000 0.284 -1.386 0.314 H5 C4 #10 C3 #9 H3F 5 1 1 5 0 -60.131 -0.830 0.284 -1.386 0.314 H3F C3 #9 C4 #10 H4F 5 1 1 5 0 60.735 -0.843 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 6.0164 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 60.351 14.625 28.836 -14.211 39.709 6.016 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 CL1 #1 3.343 0.141 0.860 -0.718 5.343 3.888 0.135 O2 #3 CL1 #1 3.343 0.141 0.860 -0.718 5.343 3.888 0.135 O3 #4 CL1 #1 3.958 -0.118 0.307 -0.425 7.395 4.203 0.143 O3 #4 O1 #2 3.430 0.100 0.478 -0.379 42.175 4.030 0.066 O3 #4 O2 #3 3.430 0.100 0.478 -0.379 42.175 4.030 0.066 O4 #5 CL1 #1 2.866 2.388 4.218 -1.830 4.265 3.866 0.132 N1 #6 O3 #4 2.828 3.645 5.446 -1.800 -61.464 4.178 0.073 N1 #6 O4 #5 3.658 -0.063 0.122 -0.185 -20.022 3.827 0.069 C2 #8 O1 #2 3.171 0.369 0.909 -0.540 2.947 3.955 0.064 C2 #8 O2 #3 3.171 0.369 0.909 -0.540 2.947 3.955 0.064 C3 #9 CL1 #1 4.291 -0.119 0.058 -0.177 -2.999 4.017 0.136 C3 #9 O3 #4 2.732 4.469 6.491 -2.022 -21.305 4.141 0.069 C3 #9 C1 #7 3.594 0.014 0.316 -0.302 6.591 4.075 0.067 C4 #10 CL1 #1 4.876 -0.065 0.011 -0.076 0.000 4.017 0.136 C4 #10 O3 #4 4.229 -0.068 0.053 -0.121 0.000 4.141 0.069 C4 #10 C1 #7 4.667 -0.043 0.011 -0.055 0.000 4.075 0.067 C4 #10 C2 #8 3.706 -0.029 0.218 -0.247 0.000 4.075 0.067 H3 #11 O3 #4 2.714 0.881 1.378 -0.497 0.000 3.879 0.025 H3 #11 C1 #7 3.943 -0.023 0.015 -0.038 0.000 3.793 0.025 H3 #11 C2 #8 2.702 0.716 1.156 -0.440 0.000 3.793 0.025 H4 #12 O4 #5 2.636 0.244 0.563 -0.319 0.000 3.325 0.035 H4 #12 C2 #8 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025 H4 #12 H3 #11 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H5 #13 O4 #5 3.344 -0.035 0.033 -0.068 0.000 3.325 0.035 H5 #13 H3 #11 2.488 0.050 0.186 -0.136 0.000 2.970 0.022 H3F #14 O3 #4 2.714 0.881 1.378 -0.497 0.000 3.879 0.025 H3F #14 C1 #7 3.943 -0.023 0.015 -0.038 0.000 3.793 0.025 H3F #14 C2 #8 2.702 0.716 1.156 -0.440 0.000 3.793 0.025 H3F #14 H4 #12 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H3F #14 H5 #13 2.488 0.050 0.186 -0.136 0.000 2.970 0.022 H4F #15 O4 #5 2.636 0.244 0.563 -0.319 0.000 3.325 0.035 H4F #15 C2 #8 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025 H4F #15 H3 #11 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H4F #15 H3F #14 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: S-METHYL-ISOTHIOSEMICARBAZIDE NITRATE 981051410 New Structure Name/Conformational Index: DITRAZ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C1 #2 CNN+ N1 #3 NCN+ N2 #4 NCN+ N3 #5 NR C2 #6 CR H1 #7 HNN+ H2 #8 HNN+ H33 #9 HNN+ H4 #10 HNR H5 #11 HNR H6 #12 HC H7 #13 HC H8 #14 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C1 #2 57 N1 #3 55 N2 #4 55 N3 #5 8 C2 #6 1 H1 #7 36 H2 #8 36 H33 #9 36 H4 #10 23 H5 #11 23 H6 #12 5 H7 #13 5 H8 #14 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 N1 #3 0.500 N2 #4 0.500 N3 #5 0.000 C2 #6 0.000 H1 #7 0.000 H2 #8 0.000 H33 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 H7 #13 0.000 H8 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.361 C1 #2 0.840 N1 #3 -0.754 N2 #4 -0.527 N3 #5 -0.497 C2 #6 0.230 H1 #7 0.450 H2 #8 0.450 H33 #9 0.450 H4 #10 0.360 H5 #11 0.360 H6 #12 0.000 H7 #13 0.000 H8 #14 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 25.28389 Bond Stretching 0.60259 Angle Bending 5.16654 Out-of-Plane Bending 0.01530 Stretch-Bend 0.36681 Bond Torsion Rotatable Bonds 7.91212 Ring Bonds 0.00000 Total Torsion 7.91212 Nonbonded vdW Repulsion 10.84520 vdW Attraction -6.32042 Net vdW 4.52478 Electrostatic 6.69575 RMS gradient = 3.41E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 15 57 0 1.734 1.713 0.021 0.116 3.993 S1 #1 C2 #6 15 1 0 1.809 1.805 0.004 0.004 2.893 C1 #2 N1 #3 57 55 0 1.313 1.319 -0.006 0.019 7.227 C1 #2 N2 #4 57 55 0 1.334 1.319 0.015 0.114 7.227 N1 #3 H1 #7 55 36 0 1.009 1.014 -0.005 0.012 6.744 N1 #3 H2 #8 55 36 0 1.014 1.014 0.000 0.000 6.744 N2 #4 N3 #5 55 8 0 1.392 1.360 0.032 0.296 4.229 N2 #4 H33 #9 55 36 0 1.019 1.014 0.005 0.012 6.744 N3 #5 H4 #10 8 23 0 1.026 1.019 0.007 0.021 6.490 N3 #5 H5 #11 8 23 0 1.023 1.019 0.004 0.009 6.490 C2 #6 H6 #12 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #6 H7 #13 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #6 H8 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.6026 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 57 15 1 0 99.670 98.686 0.984 0.027 1.301 S1 C1 #2 N1 15 57 55 0 115.473 123.646 -8.173 1.522 0.983 S1 C1 #2 N2 15 57 55 0 123.295 123.646 -0.351 0.003 0.983 N1 C1 #2 N2 55 57 55 0 121.216 126.476 -5.260 0.538 0.855 C1 N1 #3 H1 57 55 36 0 123.430 119.499 3.931 0.218 0.663 C1 N1 #3 H2 57 55 36 0 117.682 119.499 -1.817 0.049 0.663 H1 N1 #3 H2 36 55 36 0 118.878 117.729 1.149 0.010 0.355 C1 N2 #4 N3 57 55 8 0 120.059 113.209 6.850 1.233 1.259 C1 N2 #4 H33 57 55 36 0 118.385 119.499 -1.114 0.018 0.663 N3 N2 #4 H33 8 55 36 0 121.515 122.000 -0.485 0.003 0.656 N2 N3 #5 H4 55 8 23 0 112.085 106.000 6.085 0.675 0.868 N2 N3 #5 H5 55 8 23 0 111.850 106.000 5.850 0.625 0.868 H4 N3 #5 H5 23 8 23 0 110.235 105.998 4.237 0.227 0.595 S1 C2 #6 H6 15 1 5 0 110.602 109.609 0.993 0.012 0.576 S1 C2 #6 H7 15 1 5 0 110.171 109.609 0.562 0.004 0.576 S1 C2 #6 H8 15 1 5 0 109.384 109.609 -0.225 0.001 0.576 H6 C2 #6 H7 5 1 5 0 109.199 108.836 0.363 0.001 0.516 H6 C2 #6 H8 5 1 5 0 108.703 108.836 -0.133 0.000 0.516 H7 C2 #6 H8 5 1 5 0 108.742 108.836 -0.094 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 5.1665 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 57 15 1 0 99.670 0.984 0.021 0.015 0.300 C2 S1 #1 C1 1 15 57 0 99.670 0.984 0.004 0.003 0.300 S1 C1 #2 N1 15 57 55 0 115.473 -8.173 0.021 -0.211 0.500 N1 C1 #2 S1 55 57 15 0 115.473 -8.173 -0.006 0.037 0.300 S1 C1 #2 N2 15 57 55 0 123.295 -0.351 0.021 -0.009 0.500 N2 C1 #2 S1 55 57 15 0 123.295 -0.351 0.015 -0.004 0.300 N1 C1 #2 N2 55 57 55 0 121.216 -5.260 -0.006 0.010 0.125 N2 C1 #2 N1 55 57 55 0 121.216 -5.260 0.015 -0.025 0.125 C1 N1 #3 H1 57 55 36 0 123.430 3.931 -0.006 -0.005 0.080 H1 N1 #3 C1 36 55 57 0 123.430 3.931 -0.005 -0.005 0.093 C1 N1 #3 H2 57 55 36 0 117.682 -1.817 -0.006 0.002 0.080 H2 N1 #3 C1 36 55 57 0 117.682 -1.817 0.000 0.000 0.093 H1 N1 #3 H2 36 55 36 0 118.878 1.149 -0.005 -0.002 0.106 H2 N1 #3 H1 36 55 36 0 118.878 1.149 0.000 0.000 0.106 C1 N2 #4 N3 57 55 8 0 120.059 6.850 0.015 0.077 0.300 N3 N2 #4 C1 8 55 57 0 120.059 6.850 0.032 0.166 0.300 C1 N2 #4 H33 57 55 36 0 118.385 -1.114 0.015 -0.003 0.080 H33 N2 #4 C1 36 55 57 0 118.385 -1.114 0.005 -0.001 0.093 N3 N2 #4 H33 8 55 36 0 121.515 -0.485 0.032 -0.012 0.300 H33 N2 #4 N3 36 55 8 0 121.515 -0.485 0.005 -0.001 0.100 N2 N3 #5 H4 55 8 23 0 112.085 6.085 0.032 0.148 0.300 H4 N3 #5 N2 23 8 55 0 112.085 6.085 0.007 0.010 0.100 N2 N3 #5 H5 55 8 23 0 111.850 5.850 0.032 0.142 0.300 H5 N3 #5 N2 23 8 55 0 111.850 5.850 0.004 0.007 0.100 H4 N3 #5 H5 23 8 23 0 110.235 4.237 0.007 0.014 0.190 H5 N3 #5 H4 23 8 23 0 110.235 4.237 0.004 0.009 0.190 S1 C2 #6 H6 15 1 5 0 110.602 0.993 0.004 0.003 0.255 H6 C2 #6 S1 5 1 15 0 110.602 0.993 0.000 0.000 0.018 S1 C2 #6 H7 15 1 5 0 110.171 0.562 0.004 0.002 0.255 H7 C2 #6 S1 5 1 15 0 110.171 0.562 0.000 0.000 0.018 S1 C2 #6 H8 15 1 5 0 109.384 -0.225 0.004 -0.001 0.255 H8 C2 #6 S1 5 1 15 0 109.384 -0.225 0.000 0.000 0.018 H6 C2 #6 H7 5 1 5 0 109.199 0.363 0.000 0.000 0.115 H7 C2 #6 H6 5 1 5 0 109.199 0.363 0.000 0.000 0.115 H6 C2 #6 H8 5 1 5 0 108.703 -0.133 0.000 0.000 0.115 H8 C2 #6 H6 5 1 5 0 108.703 -0.133 0.000 0.000 0.115 H7 C2 #6 H8 5 1 5 0 108.742 -0.094 0.000 0.000 0.115 H8 C2 #6 H7 5 1 5 0 108.742 -0.094 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3668 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 N1 N2 #4 15 57 55 55 -1.222 0.003 0.080 S1 C1 N2 N1 #3 15 57 55 55 1.319 0.003 0.080 N1 C1 N2 S1 #1 55 57 55 15 -1.289 0.003 0.080 C1 N1 H1 H2 #8 57 55 36 36 1.054 0.000 0.020 C1 N1 H2 H1 #7 57 55 36 36 -0.994 0.000 0.020 H1 N1 H2 C1 #2 36 55 36 57 1.005 0.000 0.020 C1 N2 N3 H33 #9 57 55 8 36 -2.018 0.002 0.020 C1 N2 H33 N3 #5 57 55 36 8 1.986 0.002 0.020 N3 N2 H33 C1 #2 8 55 36 57 -2.049 0.002 0.020 N2 N3 H4 H5 #11 55 8 23 23 49.989 0.000 0.000 N2 N3 H5 H4 #10 55 8 23 23 -49.876 0.000 0.000 H4 N3 H5 N2 #4 23 8 23 55 49.149 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0153 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 N1 #3 H1 15 57 55 36 0 179.182 0.002 0.000 10.000 0.000 S1 C1 #2 N1 #3 H2 15 57 55 36 0 0.373 0.000 0.000 10.000 0.000 S1 C1 #2 N2 #4 N3 15 57 55 8 0 1.639 0.008 0.000 10.000 0.000 S1 C1 #2 N2 #4 H33 15 57 55 36 0 179.345 0.001 0.000 10.000 0.000 C1 S1 #1 C2 #6 H6 57 15 1 5 0 61.485 0.001 0.000 0.000 0.400 C1 S1 #1 C2 #6 H7 57 15 1 5 0 -59.336 0.000 0.000 0.000 0.400 C1 S1 #1 C2 #6 H8 57 15 1 5 0 -178.817 0.000 0.000 0.000 0.400 C1 N2 #4 N3 #5 H4 57 55 8 23 0 -29.042 0.848 0.000 3.600 0.000 C1 N2 #4 N3 #5 H5 57 55 8 23 0 -153.433 0.720 0.000 3.600 0.000 N1 C1 #2 S1 #1 C2 55 57 15 1 0 96.899 1.402 0.000 1.423 0.000 N1 C1 #2 N2 #4 N3 55 57 55 8 0 -179.904 0.000 0.000 10.000 0.000 N1 C1 #2 N2 #4 H33 55 57 55 36 0 -2.198 0.974 0.273 8.025 0.692 N2 C1 #2 S1 #1 C2 55 57 15 1 0 -84.563 1.410 0.000 1.423 0.000 N2 C1 #2 N1 #3 H1 55 57 55 36 0 0.610 0.966 0.273 8.025 0.692 N2 C1 #2 N1 #3 H2 55 57 55 36 0 -178.199 0.010 0.273 8.025 0.692 H33 N2 #4 N3 #5 H4 36 55 8 23 0 153.326 0.725 0.000 3.600 0.000 H33 N2 #4 N3 #5 H5 36 55 8 23 0 28.935 0.843 0.000 3.600 0.000 TOTAL TORSION STRAIN ENERGY = 7.9121 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 19.133 4.525 10.845 -6.320 6.696 7.912 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #5 S1 #1 2.993 4.062 6.518 -2.456 14.684 4.215 0.134 N3 #5 N1 #3 3.574 -0.044 0.190 -0.234 25.767 3.872 0.069 C2 #6 N1 #3 3.445 -0.020 0.247 -0.267 -12.366 3.819 0.068 C2 #6 N2 #4 3.423 -0.012 0.266 -0.278 -8.698 3.819 0.068 C2 #6 N3 #5 3.526 0.008 0.318 -0.309 -10.615 3.984 0.070 H1 #7 N2 #4 2.578 0.137 0.400 -0.263 -22.494 3.146 0.036 H2 #8 S1 #1 2.616 -0.023 0.068 -0.092 -15.175 2.793 0.030 H2 #8 N2 #4 3.207 -0.035 0.028 -0.064 -18.150 3.146 0.036 H2 #8 C2 #6 3.467 -0.030 0.016 -0.046 9.772 3.276 0.033 H33 #9 N1 #3 2.509 0.225 0.537 -0.312 -33.034 3.146 0.036 H33 #9 H1 #7 2.360 -0.007 0.077 -0.084 27.901 2.614 0.022 H4 #10 S1 #1 2.543 -0.014 0.097 -0.110 -16.640 2.793 0.030 H4 #10 C1 #2 2.510 0.349 0.707 -0.358 29.411 3.252 0.033 H4 #10 C2 #6 3.309 -0.033 0.029 -0.062 8.186 3.276 0.033 H5 #11 C1 #2 3.187 -0.033 0.043 -0.076 23.261 3.252 0.033 H5 #11 H33 #9 2.351 -0.005 0.081 -0.086 16.801 2.614 0.022 H6 #12 C1 #2 2.911 0.116 0.330 -0.214 0.000 3.563 0.029 H6 #12 N2 #4 3.187 -0.025 0.077 -0.102 0.000 3.409 0.033 H6 #12 N3 #5 3.005 0.106 0.308 -0.202 0.000 3.667 0.028 H6 #12 H4 #10 2.947 -0.019 0.011 -0.030 0.000 2.792 0.021 H7 #13 C1 #2 2.885 0.138 0.365 -0.227 0.000 3.563 0.029 H7 #13 N1 #3 3.224 -0.028 0.066 -0.094 0.000 3.409 0.033 H7 #13 N2 #4 3.729 -0.026 0.010 -0.036 0.000 3.409 0.033 H8 #14 C1 #2 3.684 -0.028 0.019 -0.046 0.000 3.563 0.029 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-(4-CHLOROPHENYL)-2-CYCLOBUTYLETHANONE ALPHA-CYCLOBUTYL-4- 981051410 New Structure Name/Conformational Index: DITYAG10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL O1 #2 O=CR C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 C=OR C8 #10 CR C9 #11 CR4R C10 #12 CR4R C11 #13 CR4R C12 #14 CR4R H2 #15 HC H3 #16 HC H5 #17 HC H6 #18 HC H81 #19 HC H82 #20 HC H9 #21 HC H101 #22 HC H102 #23 HC H111 #24 HC H112 #25 HC H121 #26 HC H122 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 O1 #2 7 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 3 C8 #10 1 C9 #11 20 C10 #12 20 C11 #13 20 C12 #14 20 H2 #15 5 H3 #16 5 H5 #17 5 H6 #18 5 H81 #19 5 H82 #20 5 H9 #21 5 H101 #22 5 H102 #23 5 H111 #24 5 H112 #25 5 H121 #26 5 H122 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H2 #15 0.000 H3 #16 0.000 H5 #17 0.000 H6 #18 0.000 H81 #19 0.000 H82 #20 0.000 H9 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000 H112 #25 0.000 H121 #26 0.000 H122 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.177 O1 #2 -0.570 C1 #3 0.086 C2 #4 -0.150 C3 #5 -0.150 C4 #6 0.177 C5 #7 -0.150 C6 #8 -0.150 C7 #9 0.423 C8 #10 0.061 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H2 #15 0.150 H3 #16 0.150 H5 #17 0.150 H6 #18 0.150 H81 #19 0.000 H82 #20 0.000 H9 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000 H112 #25 0.000 H121 #26 0.000 H122 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 46.54243 Bond Stretching 2.75221 Angle Bending 3.87574 Out-of-Plane Bending 0.00009 Stretch-Bend 0.01650 Bond Torsion Rotatable Bonds -0.56691 Ring Bonds 6.16252 Total Torsion 5.59560 Nonbonded vdW Repulsion 48.40568 vdW Attraction -25.21815 Net vdW 23.18753 Electrostatic 11.11476 RMS gradient = 2.80E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C4 #6 12 37 0 1.720 1.721 -0.001 0.000 3.378 O1 #2 C7 #9 7 3 0 1.229 1.222 0.007 0.050 12.950 C1 #3 C2 #4 37 37 0 1.401 1.374 0.027 0.281 5.573 C1 #3 C6 #8 37 37 0 1.403 1.374 0.029 0.329 5.573 C1 #3 C7 #9 37 3 1 1.496 1.457 0.039 0.457 4.488 C2 #4 C3 #5 37 37 0 1.400 1.374 0.026 0.254 5.573 C2 #4 H2 #15 37 5 0 1.086 1.084 0.002 0.001 5.306 C3 #5 C4 #6 37 37 0 1.394 1.374 0.020 0.154 5.573 C3 #5 H3 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #6 C5 #7 37 37 0 1.392 1.374 0.018 0.129 5.573 C5 #7 C6 #8 37 37 0 1.398 1.374 0.024 0.217 5.573 C5 #7 H5 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #8 H6 #18 37 5 0 1.089 1.084 0.005 0.011 5.306 C7 #9 C8 #10 3 1 0 1.518 1.492 0.026 0.194 4.190 C8 #10 C9 #11 1 20 0 1.525 1.504 0.021 0.142 4.650 C8 #10 H81 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #10 H82 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #11 C10 #12 20 20 0 1.553 1.526 0.027 0.185 3.663 C9 #11 C12 #14 20 20 0 1.552 1.526 0.026 0.172 3.663 C9 #11 H9 #21 20 5 0 1.100 1.093 0.007 0.018 4.852 C10 #12 C11 #13 20 20 0 1.542 1.526 0.016 0.066 3.663 C10 #12 H101 #22 20 5 0 1.096 1.093 0.003 0.004 4.852 C10 #12 H102 #23 20 5 0 1.093 1.093 0.000 0.000 4.852 C11 #13 C12 #14 20 20 0 1.542 1.526 0.016 0.067 3.663 C11 #13 H111 #24 20 5 0 1.093 1.093 0.000 0.000 4.852 C11 #13 H112 #25 20 5 0 1.096 1.093 0.003 0.003 4.852 C12 #14 H121 #26 20 5 0 1.096 1.093 0.003 0.004 4.852 C12 #14 H122 #27 20 5 0 1.093 1.093 0.000 0.000 4.852 TOTAL BOND STRAIN ENERGY = 2.7522 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #3 C6 37 37 37 0 119.197 119.977 -0.780 0.009 0.669 C2 C1 #3 C7 37 37 3 1 122.452 114.475 7.977 1.051 0.798 C6 C1 #3 C7 37 37 3 1 118.351 114.475 3.876 0.256 0.798 C1 C2 #4 C3 37 37 37 0 120.157 119.977 0.180 0.000 0.669 C1 C2 #4 H2 37 37 5 0 121.759 120.571 1.188 0.017 0.563 C3 C2 #4 H2 37 37 5 0 118.083 120.571 -2.488 0.078 0.563 C2 C3 #5 C4 37 37 37 0 120.037 119.977 0.060 0.000 0.669 C2 C3 #5 H3 37 37 5 0 119.725 120.571 -0.846 0.009 0.563 C4 C3 #5 H3 37 37 5 0 120.237 120.571 -0.334 0.001 0.563 CL1 C4 #6 C3 12 37 37 0 119.787 118.495 1.292 0.034 0.950 CL1 C4 #6 C5 12 37 37 0 119.879 118.495 1.384 0.040 0.950 C3 C4 #6 C5 37 37 37 0 120.334 119.977 0.357 0.002 0.669 C4 C5 #7 C6 37 37 37 0 119.711 119.977 -0.266 0.001 0.669 C4 C5 #7 H5 37 37 5 0 120.607 120.571 0.036 0.000 0.563 C6 C5 #7 H5 37 37 5 0 119.682 120.571 -0.889 0.010 0.563 C1 C6 #8 C5 37 37 37 0 120.564 119.977 0.587 0.005 0.669 C1 C6 #8 H6 37 37 5 0 120.263 120.571 -0.308 0.001 0.563 C5 C6 #8 H6 37 37 5 0 119.173 120.571 -1.398 0.024 0.563 O1 C7 #9 C1 7 3 37 1 119.107 119.968 -0.861 0.012 0.734 O1 C7 #9 C8 7 3 1 0 122.075 124.410 -2.335 0.114 0.938 C1 C7 #9 C8 37 3 1 1 118.818 115.191 3.627 0.295 1.051 C7 C8 #10 C9 3 1 20 0 113.783 111.830 1.953 0.080 0.969 C7 C8 #10 H81 3 1 5 0 107.926 108.385 -0.459 0.003 0.650 C7 C8 #10 H82 3 1 5 0 108.250 108.385 -0.135 0.000 0.650 C9 C8 #10 H81 20 1 5 0 108.499 111.000 -2.501 0.099 0.706 C9 C8 #10 H82 20 1 5 0 109.546 111.000 -1.454 0.033 0.706 H81 C8 #10 H82 5 1 5 0 108.723 108.836 -0.113 0.000 0.516 C8 C9 #11 C10 1 20 20 0 117.293 113.313 3.980 0.169 0.502 C8 C9 #11 C12 1 20 20 0 115.808 113.313 2.495 0.067 0.502 C8 C9 #11 H9 1 20 5 0 111.322 114.057 -2.735 0.070 0.417 C10 C9 #11 C12 20 20 20 4 86.616 90.294 -3.678 0.350 1.149 C10 C9 #11 H9 20 20 5 0 112.271 113.940 -1.669 0.035 0.564 C12 C9 #11 H9 20 20 5 0 111.429 113.940 -2.511 0.079 0.564 C9 C10 #12 C11 20 20 20 4 87.289 90.294 -3.005 0.232 1.149 C9 C10 #12 H101 20 20 5 0 114.530 113.940 0.590 0.004 0.564 C9 C10 #12 H102 20 20 5 0 115.772 113.940 1.832 0.041 0.564 C11 C10 #12 H101 20 20 5 0 113.568 113.940 -0.372 0.002 0.564 C11 C10 #12 H102 20 20 5 0 115.542 113.940 1.602 0.031 0.564 H101 C10 #12 H102 5 20 5 0 108.970 109.107 -0.137 0.000 0.439 C10 C11 #13 C12 20 20 20 4 87.360 90.294 -2.934 0.221 1.149 C10 C11 #13 H111 20 20 5 0 115.843 113.940 1.903 0.044 0.564 C10 C11 #13 H112 20 20 5 0 113.735 113.940 -0.205 0.001 0.564 C12 C11 #13 H111 20 20 5 0 115.852 113.940 1.912 0.045 0.564 C12 C11 #13 H112 20 20 5 0 113.742 113.940 -0.198 0.000 0.564 H111 C11 #13 H112 5 20 5 0 109.105 109.107 -0.002 0.000 0.439 C9 C12 #14 C11 20 20 20 4 87.320 90.294 -2.974 0.227 1.149 C9 C12 #14 H121 20 20 5 0 114.611 113.940 0.671 0.006 0.564 C9 C12 #14 H122 20 20 5 0 115.718 113.940 1.778 0.039 0.564 C11 C12 #14 H121 20 20 5 0 113.490 113.940 -0.450 0.003 0.564 C11 C12 #14 H122 20 20 5 0 115.617 113.940 1.677 0.034 0.564 H121 C12 #14 H122 5 20 5 0 108.931 109.107 -0.176 0.000 0.439 TOTAL ANGLE STRAIN ENERGY = 3.8757 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #3 C6 37 37 37 0 119.197 -0.780 0.027 0.022 -0.411 C6 C1 #3 C2 37 37 37 0 119.197 -0.780 0.029 0.024 -0.411 C2 C1 #3 C7 37 37 3 1 122.452 7.977 0.027 0.118 0.217 C7 C1 #3 C2 3 37 37 1 122.452 7.977 0.039 0.140 0.179 C6 C1 #3 C7 37 37 3 1 118.351 3.876 0.029 0.062 0.217 C7 C1 #3 C6 3 37 37 1 118.351 3.876 0.039 0.068 0.179 C1 C2 #4 C3 37 37 37 0 120.157 0.180 0.027 -0.005 -0.411 C3 C2 #4 C1 37 37 37 0 120.157 0.180 0.026 -0.005 -0.411 C1 C2 #4 H2 37 37 5 0 121.759 1.188 0.027 0.020 0.250 H2 C2 #4 C1 5 37 37 0 121.759 1.188 0.002 0.002 0.279 C3 C2 #4 H2 37 37 5 0 118.083 -2.488 0.026 -0.040 0.250 H2 C2 #4 C3 5 37 37 0 118.083 -2.488 0.002 -0.003 0.279 C2 C3 #5 C4 37 37 37 0 120.037 0.060 0.026 -0.002 -0.411 C4 C3 #5 C2 37 37 37 0 120.037 0.060 0.020 -0.001 -0.411 C2 C3 #5 H3 37 37 5 0 119.725 -0.846 0.026 -0.014 0.250 H3 C3 #5 C2 5 37 37 0 119.725 -0.846 0.003 -0.002 0.279 C4 C3 #5 H3 37 37 5 0 120.237 -0.334 0.020 -0.004 0.250 H3 C3 #5 C4 5 37 37 0 120.237 -0.334 0.003 -0.001 0.279 CL1 C4 #6 C3 12 37 37 0 119.787 1.292 -0.001 -0.002 0.500 C3 C4 #6 CL1 37 37 12 0 119.787 1.292 0.020 0.019 0.300 CL1 C4 #6 C5 12 37 37 0 119.879 1.384 -0.001 -0.002 0.500 C5 C4 #6 CL1 37 37 12 0 119.879 1.384 0.018 0.019 0.300 C3 C4 #6 C5 37 37 37 0 120.334 0.357 0.020 -0.007 -0.411 C5 C4 #6 C3 37 37 37 0 120.334 0.357 0.018 -0.007 -0.411 C4 C5 #7 C6 37 37 37 0 119.711 -0.266 0.018 0.005 -0.411 C6 C5 #7 C4 37 37 37 0 119.711 -0.266 0.024 0.007 -0.411 C4 C5 #7 H5 37 37 5 0 120.607 0.036 0.018 0.000 0.250 H5 C5 #7 C4 5 37 37 0 120.607 0.036 0.003 0.000 0.279 C6 C5 #7 H5 37 37 5 0 119.682 -0.889 0.024 -0.013 0.250 H5 C5 #7 C6 5 37 37 0 119.682 -0.889 0.003 -0.002 0.279 C1 C6 #8 C5 37 37 37 0 120.564 0.587 0.029 -0.018 -0.411 C5 C6 #8 C1 37 37 37 0 120.564 0.587 0.024 -0.014 -0.411 C1 C6 #8 H6 37 37 5 0 120.263 -0.308 0.029 -0.006 0.250 H6 C6 #8 C1 5 37 37 0 120.263 -0.308 0.005 -0.001 0.279 C5 C6 #8 H6 37 37 5 0 119.173 -1.398 0.024 -0.021 0.250 H6 C6 #8 C5 5 37 37 0 119.173 -1.398 0.005 -0.005 0.279 O1 C7 #9 C1 7 3 37 2 119.107 -0.861 0.007 -0.011 0.707 C1 C7 #9 O1 37 3 7 2 119.107 -0.861 0.039 -0.001 0.007 O1 C7 #9 C8 7 3 1 0 122.075 -2.335 0.007 -0.037 0.856 C8 C7 #9 O1 1 3 7 0 122.075 -2.335 0.026 -0.023 0.154 C1 C7 #9 C8 37 3 1 2 118.818 3.627 0.039 0.074 0.207 C8 C7 #9 C1 1 3 37 2 118.818 3.627 0.026 0.051 0.217 C7 C8 #10 C9 3 1 20 0 113.783 1.953 0.026 0.038 0.300 C9 C8 #10 C7 20 1 3 0 113.783 1.953 0.021 0.031 0.300 C7 C8 #10 H81 3 1 5 0 107.926 -0.459 0.026 -0.005 0.157 H81 C8 #10 C7 5 1 3 0 107.926 -0.459 0.003 0.000 0.115 C7 C8 #10 H82 3 1 5 0 108.250 -0.135 0.026 -0.001 0.157 H82 C8 #10 C7 5 1 3 0 108.250 -0.135 0.003 0.000 0.115 C9 C8 #10 H81 20 1 5 0 108.499 -2.501 0.021 -0.043 0.327 H81 C8 #10 C9 5 1 20 0 108.499 -2.501 0.003 -0.001 0.069 C9 C8 #10 H82 20 1 5 0 109.546 -1.454 0.021 -0.025 0.327 H82 C8 #10 C9 5 1 20 0 109.546 -1.454 0.003 -0.001 0.069 H81 C8 #10 H82 5 1 5 0 108.723 -0.113 0.003 0.000 0.115 H82 C8 #10 H81 5 1 5 0 108.723 -0.113 0.003 0.000 0.115 C8 C9 #11 C10 1 20 20 0 117.293 3.980 0.021 0.038 0.179 C10 C9 #11 C8 20 20 1 0 117.293 3.980 0.027 0.001 0.004 C8 C9 #11 C12 1 20 20 0 115.808 2.495 0.021 0.024 0.179 C12 C9 #11 C8 20 20 1 0 115.808 2.495 0.026 0.001 0.004 C8 C9 #11 H9 1 20 5 0 111.322 -2.735 0.021 -0.042 0.290 H9 C9 #11 C8 5 20 1 0 111.322 -2.735 0.007 -0.005 0.098 C10 C9 #11 C12 20 20 20 4 86.616 -3.678 0.027 -0.071 0.283 C12 C9 #11 C10 20 20 20 4 86.616 -3.678 0.026 -0.069 0.283 C10 C9 #11 H9 20 20 5 0 112.271 -1.669 0.027 -0.009 0.079 H9 C9 #11 C10 5 20 20 0 112.271 -1.669 0.007 -0.003 0.101 C12 C9 #11 H9 20 20 5 0 111.429 -2.511 0.026 -0.013 0.079 H9 C9 #11 C12 5 20 20 0 111.429 -2.511 0.007 -0.005 0.101 C9 C10 #12 C11 20 20 20 4 87.289 -3.005 0.027 -0.058 0.283 C11 C10 #12 C9 20 20 20 4 87.289 -3.005 0.016 -0.034 0.283 C9 C10 #12 H101 20 20 5 0 114.530 0.590 0.027 0.003 0.079 H101 C10 #12 C9 5 20 20 0 114.530 0.590 0.003 0.001 0.101 C9 C10 #12 H102 20 20 5 0 115.772 1.832 0.027 0.010 0.079 H102 C10 #12 C9 5 20 20 0 115.772 1.832 0.000 0.000 0.101 C11 C10 #12 H101 20 20 5 0 113.568 -0.372 0.016 -0.001 0.079 H101 C10 #12 C11 5 20 20 0 113.568 -0.372 0.003 0.000 0.101 C11 C10 #12 H102 20 20 5 0 115.542 1.602 0.016 0.005 0.079 H102 C10 #12 C11 5 20 20 0 115.542 1.602 0.000 0.000 0.101 H101 C10 #12 H102 5 20 5 0 108.970 -0.137 0.003 0.000 0.182 H102 C10 #12 H101 5 20 5 0 108.970 -0.137 0.000 0.000 0.182 C10 C11 #13 C12 20 20 20 4 87.360 -2.934 0.016 -0.034 0.283 C12 C11 #13 C10 20 20 20 4 87.360 -2.934 0.016 -0.034 0.283 C10 C11 #13 H111 20 20 5 0 115.843 1.903 0.016 0.006 0.079 H111 C11 #13 C10 5 20 20 0 115.843 1.903 0.000 0.000 0.101 C10 C11 #13 H112 20 20 5 0 113.735 -0.205 0.016 -0.001 0.079 H112 C11 #13 C10 5 20 20 0 113.735 -0.205 0.003 0.000 0.101 C12 C11 #13 H111 20 20 5 0 115.852 1.912 0.016 0.006 0.079 H111 C11 #13 C12 5 20 20 0 115.852 1.912 0.000 0.000 0.101 C12 C11 #13 H112 20 20 5 0 113.742 -0.198 0.016 -0.001 0.079 H112 C11 #13 C12 5 20 20 0 113.742 -0.198 0.003 0.000 0.101 H111 C11 #13 H112 5 20 5 0 109.105 -0.002 0.000 0.000 0.182 H112 C11 #13 H111 5 20 5 0 109.105 -0.002 0.003 0.000 0.182 C9 C12 #14 C11 20 20 20 4 87.320 -2.974 0.026 -0.056 0.283 C11 C12 #14 C9 20 20 20 4 87.320 -2.974 0.016 -0.034 0.283 C9 C12 #14 H121 20 20 5 0 114.611 0.671 0.026 0.003 0.079 H121 C12 #14 C9 5 20 20 0 114.611 0.671 0.003 0.001 0.101 C9 C12 #14 H122 20 20 5 0 115.718 1.778 0.026 0.009 0.079 H122 C12 #14 C9 5 20 20 0 115.718 1.778 0.000 0.000 0.101 C11 C12 #14 H121 20 20 5 0 113.490 -0.450 0.016 -0.001 0.079 H121 C12 #14 C11 5 20 20 0 113.490 -0.450 0.003 0.000 0.101 C11 C12 #14 H122 20 20 5 0 115.617 1.677 0.016 0.005 0.079 H122 C12 #14 C11 5 20 20 0 115.617 1.677 0.000 0.000 0.101 H121 C12 #14 H122 5 20 5 0 108.931 -0.176 0.003 0.000 0.182 H122 C12 #14 H121 5 20 5 0 108.931 -0.176 0.000 0.000 0.182 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0165 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #9 37 37 37 3 0.000 0.000 0.027 C2 C1 C7 C6 #8 37 37 3 37 0.000 0.000 0.027 C6 C1 C7 C2 #4 37 37 3 37 0.000 0.000 0.027 C1 C2 C3 H2 #15 37 37 37 5 0.093 0.000 0.015 C1 C2 H2 C3 #5 37 37 5 37 -0.095 0.000 0.015 C3 C2 H2 C1 #3 37 37 5 37 0.091 0.000 0.015 C2 C3 C4 H3 #16 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #6 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #4 37 37 5 37 0.000 0.000 0.015 CL1 C4 C3 C5 #7 12 37 37 37 0.000 0.000 0.035 CL1 C4 C5 C3 #5 12 37 37 37 0.000 0.000 0.035 C3 C4 C5 CL1 #1 37 37 37 12 0.000 0.000 0.035 C4 C5 C6 H5 #17 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #8 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #6 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 H6 #18 37 37 37 5 0.000 0.000 0.015 C1 C6 H6 C5 #7 37 37 5 37 0.000 0.000 0.015 C5 C6 H6 C1 #3 37 37 5 37 0.000 0.000 0.015 O1 C7 C1 C8 #10 7 3 37 1 0.089 0.000 0.138 O1 C7 C8 C1 #3 7 3 1 37 -0.092 0.000 0.138 C1 C7 C8 O1 #2 37 3 1 7 0.089 0.000 0.138 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0001 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C4 #6 C3 #5 C2 12 37 37 37 0 179.993 0.000 0.000 7.000 0.000 CL1 C4 #6 C3 #5 H3 12 37 37 5 0 -0.033 0.000 0.000 7.000 0.000 CL1 C4 #6 C5 #7 C6 12 37 37 37 0 -179.996 0.000 0.000 7.000 0.000 CL1 C4 #6 C5 #7 H5 12 37 37 5 0 0.019 0.000 0.000 7.000 0.000 O1 C7 #9 C1 #3 C2 7 3 37 37 1 -178.213 0.002 0.000 2.256 0.000 O1 C7 #9 C1 #3 C6 7 3 37 37 1 1.725 0.002 0.000 2.256 0.000 O1 C7 #9 C8 #10 C9 7 3 1 20 0 -1.491 0.400 0.000 0.400 0.400 O1 C7 #9 C8 #10 H81 7 3 1 5 0 118.972 -0.599 0.659 -1.407 0.308 O1 C7 #9 C8 #10 H82 7 3 1 5 0 -123.517 -0.525 0.659 -1.407 0.308 C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.018 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 H3 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 C4 37 37 37 37 0 0.024 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 H5 37 37 37 5 0 -179.990 0.000 0.000 7.000 0.000 C1 C7 #9 C8 #10 C9 37 3 1 20 2 178.613 0.001 0.000 0.500 0.350 C1 C7 #9 C8 #10 H81 37 3 1 5 2 -60.924 0.000 0.000 0.000 0.056 C1 C7 #9 C8 #10 H82 37 3 1 5 2 56.587 0.000 0.000 0.000 0.056 C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.061 0.000 0.000 7.000 0.000 C2 C1 #3 C6 #8 H6 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000 C2 C1 #3 C7 #9 C8 37 37 3 1 1 1.685 0.002 0.000 2.428 0.000 C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.020 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #3 C6 37 37 37 37 0 0.058 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #3 C7 37 37 37 3 0 179.995 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.016 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.969 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 H2 37 37 37 5 0 179.877 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 H6 37 37 37 5 0 -179.978 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 H3 37 37 37 5 0 179.955 0.000 0.000 7.000 0.000 C5 C6 #8 C1 #3 C7 37 37 37 3 0 179.998 0.000 0.000 7.000 0.000 C6 C1 #3 C2 #4 H2 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000 C6 C1 #3 C7 #9 C8 37 37 3 1 1 -178.376 0.002 0.000 2.428 0.000 C7 C1 #3 C2 #4 H2 3 37 37 5 0 0.105 0.000 0.000 7.000 0.000 C7 C1 #3 C6 #8 H6 3 37 37 5 0 0.001 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 C10 3 1 20 20 0 -72.323 0.035 0.000 0.000 0.350 C7 C8 #10 C9 #11 C12 3 1 20 20 0 -172.445 0.014 0.000 0.000 0.350 C7 C8 #10 C9 #11 H9 3 1 20 5 0 58.916 0.000 0.000 0.000 0.350 C8 C9 #11 C10 #12 C11 1 20 20 20 0 -142.478 0.067 -0.063 -0.064 0.140 C8 C9 #11 C10 #12 H101 1 20 20 5 0 -27.745 0.275 0.067 0.081 0.347 C8 C9 #11 C10 #12 H102 1 20 20 5 0 100.362 0.369 0.067 0.081 0.347 C8 C9 #11 C12 #14 C11 1 20 20 20 0 143.865 0.064 -0.063 -0.064 0.140 C8 C9 #11 C12 #14 H121 1 20 20 5 0 29.191 0.263 0.067 0.081 0.347 C8 C9 #11 C12 #14 H122 1 20 20 5 0 -98.884 0.359 0.067 0.081 0.347 C9 C10 #12 C11 #13 C12 20 20 20 20 4 25.232 0.000 0.000 0.000 0.000 C9 C10 #12 C11 #13 H111 20 20 20 5 0 142.792 0.204 -0.057 0.000 0.307 C9 C10 #12 C11 #13 H112 20 20 20 5 0 -89.603 0.122 -0.057 0.000 0.307 C9 C12 #14 C11 #13 C10 20 20 20 20 4 -25.248 0.000 0.000 0.000 0.000 C9 C12 #14 C11 #13 H111 20 20 20 5 0 -142.799 0.204 -0.057 0.000 0.307 C9 C12 #14 C11 #13 H112 20 20 20 5 0 89.580 0.121 -0.057 0.000 0.307 C10 C9 #11 C8 #10 H81 20 20 1 5 0 167.536 0.037 0.000 0.000 0.361 C10 C9 #11 C8 #10 H82 20 20 1 5 0 48.983 0.029 0.000 0.000 0.361 C10 C9 #11 C12 #14 C11 20 20 20 20 4 25.073 0.000 0.000 0.000 0.000 C10 C9 #11 C12 #14 H121 20 20 20 5 0 -89.601 0.122 -0.057 0.000 0.307 C10 C9 #11 C12 #14 H122 20 20 20 5 0 142.323 0.208 -0.057 0.000 0.307 C10 C11 #13 C12 #14 H121 20 20 20 5 0 90.489 0.129 -0.057 0.000 0.307 C10 C11 #13 C12 #14 H122 20 20 20 5 0 -142.592 0.206 -0.057 0.000 0.307 C11 C10 #12 C9 #11 C12 20 20 20 20 4 -25.075 0.000 0.000 0.000 0.000 C11 C10 #12 C9 #11 H9 20 20 20 5 0 86.719 0.097 -0.057 0.000 0.307 C11 C12 #14 C9 #11 H9 20 20 20 5 0 -87.548 0.104 -0.057 0.000 0.307 C12 C9 #11 C8 #10 H81 20 20 1 5 0 67.414 0.013 0.000 0.000 0.361 C12 C9 #11 C8 #10 H82 20 20 1 5 0 -51.139 0.019 0.000 0.000 0.361 C12 C9 #11 C10 #12 H101 20 20 20 5 0 89.658 0.122 -0.057 0.000 0.307 C12 C9 #11 C10 #12 H102 20 20 20 5 0 -142.236 0.208 -0.057 0.000 0.307 C12 C11 #13 C10 #12 H101 20 20 20 5 0 -90.413 0.129 -0.057 0.000 0.307 C12 C11 #13 C10 #12 H102 20 20 20 5 0 142.607 0.206 -0.057 0.000 0.307 H2 C2 #4 C3 #5 H3 5 37 37 5 0 -0.098 0.000 0.000 7.000 0.000 H5 C5 #7 C6 #8 H6 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000 H81 C8 #10 C9 #11 H9 5 1 20 5 0 -61.225 0.000 0.000 0.000 0.344 H82 C8 #10 C9 #11 H9 5 1 20 5 0 -179.778 0.000 0.000 0.000 0.344 H9 C9 #11 C10 #12 H101 5 20 20 5 0 -158.548 0.120 0.000 0.000 0.424 H9 C9 #11 C10 #12 H102 5 20 20 5 0 -30.441 0.207 0.000 0.000 0.424 H9 C9 #11 C12 #14 H121 5 20 20 5 0 157.778 0.128 0.000 0.000 0.424 H9 C9 #11 C12 #14 H122 5 20 20 5 0 29.703 0.215 0.000 0.000 0.424 H101 C10 #12 C11 #13 H111 5 20 20 5 0 27.146 0.244 0.000 0.000 0.424 H101 C10 #12 C11 #13 H112 5 20 20 5 0 154.752 0.160 0.000 0.000 0.424 H102 C10 #12 C11 #13 H111 5 20 20 5 0 -99.834 0.316 0.000 0.000 0.424 H102 C10 #12 C11 #13 H112 5 20 20 5 0 27.772 0.237 0.000 0.000 0.424 H111 C11 #13 C12 #14 H121 5 20 20 5 0 -27.063 0.244 0.000 0.000 0.424 H111 C11 #13 C12 #14 H122 5 20 20 5 0 99.857 0.317 0.000 0.000 0.424 H112 C11 #13 C12 #14 H121 5 20 20 5 0 -154.683 0.161 0.000 0.000 0.424 H112 C11 #13 C12 #14 H122 5 20 20 5 0 -27.763 0.237 0.000 0.000 0.424 TOTAL TORSION STRAIN ENERGY = 5.5956 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 33.735 23.188 48.406 -25.218 11.115 -0.567 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #3 CL1 #1 4.521 -0.110 0.044 -0.154 -1.108 4.142 0.136 C2 #4 CL1 #1 4.001 -0.130 0.212 -0.342 1.632 4.142 0.136 C2 #4 O1 #2 3.632 -0.042 0.157 -0.199 5.784 3.916 0.061 C4 #6 C1 #3 2.802 3.868 5.692 -1.824 1.333 4.193 0.068 C5 #7 O1 #2 4.163 -0.054 0.028 -0.081 6.739 3.916 0.061 C5 #7 C2 #4 2.798 3.918 5.757 -1.839 1.968 4.193 0.068 C6 #8 CL1 #1 3.996 -0.130 0.215 -0.345 1.634 4.142 0.136 C6 #8 O1 #2 2.766 1.953 3.105 -1.151 7.563 3.916 0.061 C6 #8 C3 #5 2.789 4.039 5.915 -1.876 1.974 4.193 0.068 C7 #9 C3 #5 3.817 -0.050 0.162 -0.212 -4.085 4.095 0.067 C7 #9 C4 #6 4.297 -0.062 0.036 -0.098 5.717 4.095 0.067 C7 #9 C5 #7 3.786 -0.044 0.180 -0.223 -4.118 4.095 0.067 C8 #10 C2 #4 2.984 1.405 2.404 -1.000 -0.751 4.075 0.067 C8 #10 C3 #5 4.383 -0.057 0.026 -0.082 -0.685 4.075 0.067 C8 #10 C6 #8 3.867 -0.058 0.129 -0.187 -0.582 4.075 0.067 C9 #11 O1 #2 2.808 1.045 1.905 -0.861 0.000 3.747 0.067 C9 #11 C1 #3 3.933 -0.063 0.104 -0.168 0.000 4.075 0.067 C9 #11 C2 #4 4.499 -0.051 0.018 -0.069 0.000 4.075 0.067 C10 #12 O1 #2 3.227 0.066 0.417 -0.352 0.000 3.747 0.067 C10 #12 C1 #3 4.657 -0.044 0.012 -0.055 0.000 4.075 0.067 C10 #12 C7 #9 3.285 0.200 0.658 -0.458 0.000 3.961 0.068 C11 #13 C7 #9 4.522 -0.045 0.012 -0.057 0.000 3.961 0.068 C11 #13 C8 #10 3.503 0.000 0.290 -0.291 0.000 3.938 0.068 C12 #14 C7 #9 3.955 -0.068 0.069 -0.137 0.000 3.961 0.068 H2 #15 C4 #6 3.390 -0.003 0.099 -0.102 1.922 3.793 0.025 H2 #15 C5 #7 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H2 #15 C6 #8 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025 H2 #15 C7 #9 2.796 0.300 0.599 -0.300 5.549 3.633 0.027 H2 #15 C8 #10 2.642 0.575 0.990 -0.415 1.129 3.599 0.028 H3 #16 CL1 #1 2.850 0.596 1.179 -0.583 -2.280 3.713 0.053 H3 #16 C1 #3 3.411 -0.006 0.092 -0.098 0.931 3.793 0.025 H3 #16 C5 #7 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #16 C6 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H3 #16 H2 #15 2.450 0.071 0.222 -0.151 2.241 2.970 0.022 H5 #17 CL1 #1 2.857 0.576 1.150 -0.574 -2.275 3.713 0.053 H5 #17 C1 #3 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025 H5 #17 C2 #4 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H5 #17 C3 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H6 #18 O1 #2 2.450 0.594 1.072 -0.478 -11.357 3.280 0.036 H6 #18 C2 #4 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025 H6 #18 C3 #5 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H6 #18 C4 #6 3.395 -0.004 0.098 -0.101 1.919 3.793 0.025 H6 #18 C7 #9 2.689 0.506 0.891 -0.384 5.766 3.633 0.027 H6 #18 H5 #17 2.467 0.061 0.205 -0.144 2.226 2.970 0.022 H81 #19 O1 #2 3.085 -0.030 0.078 -0.108 0.000 3.280 0.036 H81 #19 C1 #3 2.849 0.376 0.689 -0.314 0.000 3.793 0.025 H81 #19 C2 #4 2.919 0.268 0.536 -0.268 0.000 3.793 0.025 H81 #19 C10 #12 3.531 -0.028 0.036 -0.064 0.000 3.599 0.028 H81 #19 C12 #14 2.901 0.146 0.374 -0.228 0.000 3.599 0.028 H81 #19 H2 #15 2.399 0.108 0.281 -0.173 0.000 2.970 0.022 H82 #20 O1 #2 3.113 -0.032 0.070 -0.102 0.000 3.280 0.036 H82 #20 C1 #3 2.823 0.423 0.756 -0.333 0.000 3.793 0.025 H82 #20 C2 #4 2.886 0.316 0.604 -0.289 0.000 3.793 0.025 H82 #20 C10 #12 2.807 0.251 0.532 -0.281 0.000 3.599 0.028 H82 #20 C11 #13 3.660 -0.028 0.023 -0.050 0.000 3.599 0.028 H82 #20 C12 #14 2.793 0.271 0.562 -0.290 0.000 3.599 0.028 H82 #20 H2 #15 2.376 0.128 0.311 -0.183 0.000 2.970 0.022 H9 #21 O1 #2 2.768 0.070 0.288 -0.218 0.000 3.280 0.036 H9 #21 C7 #9 2.819 0.266 0.550 -0.284 0.000 3.633 0.027 H9 #21 C11 #13 2.613 0.655 1.100 -0.445 0.000 3.599 0.028 H9 #21 H81 #19 2.504 0.042 0.173 -0.131 0.000 2.970 0.022 H9 #21 H82 #20 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022 H101 #22 O1 #2 3.516 -0.031 0.015 -0.046 0.000 3.280 0.036 H101 #22 C7 #9 3.390 -0.021 0.066 -0.086 0.000 3.633 0.027 H101 #22 C8 #10 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H101 #22 C12 #14 2.655 0.539 0.940 -0.401 0.000 3.599 0.028 H101 #22 H82 #20 2.549 0.024 0.141 -0.117 0.000 2.970 0.022 H101 #22 H9 #21 3.131 -0.020 0.011 -0.031 0.000 2.970 0.022 H102 #23 O1 #2 3.039 -0.025 0.094 -0.119 0.000 3.280 0.036 H102 #23 C7 #9 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027 H102 #23 C8 #10 3.275 -0.013 0.091 -0.104 0.000 3.599 0.028 H102 #23 C12 #14 3.087 0.032 0.184 -0.152 0.000 3.599 0.028 H102 #23 H9 #21 2.501 0.044 0.175 -0.132 0.000 2.970 0.022 H111 #24 C9 #11 3.096 0.029 0.178 -0.149 0.000 3.599 0.028 H111 #24 H101 #22 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H111 #24 H102 #23 2.910 -0.021 0.028 -0.049 0.000 2.970 0.022 H112 #25 C9 #11 2.653 0.545 0.948 -0.404 0.000 3.599 0.028 H112 #25 H9 #21 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022 H112 #25 H101 #22 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022 H112 #25 H102 #23 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H121 #26 C8 #10 2.763 0.318 0.629 -0.312 0.000 3.599 0.028 H121 #26 C10 #12 2.655 0.539 0.940 -0.401 0.000 3.599 0.028 H121 #26 H81 #19 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022 H121 #26 H82 #20 2.530 0.031 0.154 -0.122 0.000 2.970 0.022 H121 #26 H9 #21 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022 H121 #26 H101 #22 2.746 -0.014 0.058 -0.072 0.000 2.970 0.022 H121 #26 H111 #24 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H121 #26 H112 #25 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022 H122 #27 C8 #10 3.242 -0.008 0.103 -0.111 0.000 3.599 0.028 H122 #27 C10 #12 3.088 0.032 0.184 -0.152 0.000 3.599 0.028 H122 #27 H9 #21 2.483 0.053 0.191 -0.138 0.000 2.970 0.022 H122 #27 H111 #24 2.911 -0.021 0.028 -0.049 0.000 2.970 0.022 H122 #27 H112 #25 2.502 0.043 0.175 -0.132 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5,6-DIHYDRO-3-DIMETHYLAMINO-2H-1,4-THIAZIN-2-ONE-OXIME HYDR 981051410 New Structure Name/Conformational Index: DIVJUN RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 10 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C2 #1 C=N C3 #2 CNN+ C5 #3 CR C6 #4 CR C10 #5 CR N4 #6 NCN+ N7 #7 N=C N9 #8 NCN+ O8 #9 -O- S1 #10 S H4 #11 HNN+ H8 #12 HO H9 #13 HNN+ H31 #14 HC H52 #15 HC H61 #16 HC H62 #17 HC H101 #18 HC H102 #19 HC H103 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C2 #1 3 C3 #2 57 C5 #3 1 C6 #4 1 C10 #5 1 N4 #6 55 N7 #7 9 N9 #8 55 O8 #9 6 S1 #10 15 H4 #11 36 H8 #12 21 H9 #13 36 H31 #14 5 H52 #15 5 H61 #16 5 H62 #17 5 H101 #18 5 H102 #19 5 H103 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C2 #1 0.000 C3 #2 0.000 C5 #3 0.000 C6 #4 0.000 C10 #5 0.000 N4 #6 0.500 N7 #7 0.000 N9 #8 0.500 O8 #9 0.000 S1 #10 0.000 H4 #11 0.000 H8 #12 0.000 H9 #13 0.000 H31 #14 0.000 H52 #15 0.000 H61 #16 0.000 H62 #17 0.000 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C2 #1 0.601 C3 #2 0.699 C5 #3 0.489 C6 #4 0.230 C10 #5 0.489 N4 #6 -0.794 N7 #7 -0.513 N9 #8 -0.794 O8 #9 -0.337 S1 #10 -0.371 H4 #11 0.450 H8 #12 0.400 H9 #13 0.450 H31 #14 0.000 H52 #15 0.000 H61 #16 0.000 H62 #17 0.000 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 86.58284 Bond Stretching 2.15794 Angle Bending 6.21019 Out-of-Plane Bending 0.00546 Stretch-Bend 0.46771 Bond Torsion Rotatable Bonds -0.34890 Ring Bonds -0.75602 Total Torsion -1.10493 Nonbonded vdW Repulsion 28.13939 vdW Attraction -15.26535 Net vdW 12.87404 Electrostatic 65.97243 RMS gradient = 2.96E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C2 #1 C3 #2 3 57 1 1.483 1.422 0.061 1.315 5.492 C2 #1 N7 #7 3 9 0 1.309 1.290 0.019 0.247 10.077 C2 #1 S1 #10 3 15 0 1.772 1.748 0.024 0.141 3.536 C3 #2 N4 #6 57 55 0 1.329 1.319 0.010 0.049 7.227 C3 #2 N9 #8 57 55 0 1.327 1.319 0.008 0.035 7.227 C5 #3 C6 #4 1 1 0 1.519 1.508 0.011 0.039 4.258 C5 #3 N4 #6 1 55 0 1.481 1.454 0.027 0.229 4.646 C5 #3 H31 #14 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #3 H52 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #4 S1 #10 1 15 0 1.808 1.805 0.003 0.002 2.893 C6 #4 H61 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #4 H62 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #5 N9 #8 1 55 0 1.457 1.454 0.003 0.003 4.646 C10 #5 H101 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #5 H102 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #5 H103 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 N4 #6 H4 #11 55 36 0 1.012 1.014 -0.002 0.002 6.744 N7 #7 O8 #9 9 6 0 1.402 1.395 0.007 0.016 4.491 N9 #8 H9 #13 55 36 0 1.025 1.014 0.011 0.059 6.744 O8 #9 H8 #12 6 21 0 0.977 0.972 0.005 0.014 7.794 TOTAL BOND STRAIN ENERGY = 2.1579 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 C2 #1 N7 57 3 9 1 114.646 118.096 -3.450 0.277 1.038 C3 C2 #1 S1 57 3 15 1 122.525 122.260 0.265 0.001 0.896 N7 C2 #1 S1 9 3 15 0 122.829 119.679 3.150 0.220 1.036 C2 C3 #2 N4 3 57 55 1 121.112 115.034 6.078 0.841 1.085 C2 C3 #2 N9 3 57 55 1 115.055 115.034 0.021 0.000 1.085 N4 C3 #2 N9 55 57 55 0 123.833 126.476 -2.643 0.133 0.855 C6 C5 #3 N4 1 1 55 0 111.611 107.604 4.007 0.393 1.150 C6 C5 #3 H31 1 1 5 0 112.305 110.549 1.756 0.042 0.636 C6 C5 #3 H52 1 1 5 0 109.514 110.549 -1.035 0.015 0.636 N4 C5 #3 H31 55 1 5 0 108.301 108.507 -0.206 0.001 0.861 N4 C5 #3 H52 55 1 5 0 107.211 108.507 -1.296 0.032 0.861 H31 C5 #3 H52 5 1 5 0 107.695 108.836 -1.141 0.015 0.516 C5 C6 #4 S1 1 1 15 0 109.974 107.397 2.577 0.106 0.743 C5 C6 #4 H61 1 1 5 0 110.691 110.549 0.142 0.000 0.636 C5 C6 #4 H62 1 1 5 0 110.291 110.549 -0.258 0.001 0.636 S1 C6 #4 H61 15 1 5 0 108.922 109.609 -0.687 0.006 0.576 S1 C6 #4 H62 15 1 5 0 108.764 109.609 -0.845 0.009 0.576 H61 C6 #4 H62 5 1 5 0 108.146 108.836 -0.690 0.005 0.516 N9 C10 #5 H101 55 1 5 0 109.572 108.507 1.065 0.021 0.861 N9 C10 #5 H102 55 1 5 0 109.595 108.507 1.088 0.022 0.861 N9 C10 #5 H103 55 1 5 0 108.956 108.507 0.449 0.004 0.861 H101 C10 #5 H102 5 1 5 0 110.165 108.836 1.329 0.020 0.516 H101 C10 #5 H103 5 1 5 0 109.275 108.836 0.439 0.002 0.516 H102 C10 #5 H103 5 1 5 0 109.256 108.836 0.420 0.002 0.516 C3 N4 #6 C5 57 55 1 0 125.564 120.606 4.958 0.391 0.751 C3 N4 #6 H4 57 55 36 0 117.639 119.499 -1.860 0.051 0.663 C5 N4 #6 H4 1 55 36 0 116.760 126.448 -9.688 0.674 0.307 C2 N7 #7 O8 3 9 6 0 112.781 106.872 5.909 1.159 1.579 C3 N9 #8 C10 57 55 1 0 127.141 120.606 6.535 0.671 0.751 C3 N9 #8 H9 57 55 36 0 113.591 119.499 -5.908 0.528 0.663 C10 N9 #8 H9 1 55 36 0 119.265 126.448 -7.183 0.365 0.307 N7 O8 #9 H8 9 6 21 0 104.218 101.592 2.626 0.165 1.115 C2 S1 #10 C6 3 15 1 0 98.418 97.326 1.092 0.034 1.325 TOTAL ANGLE STRAIN ENERGY = 6.2102 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 C2 #1 N7 57 3 9 2 114.646 -3.450 0.061 -0.159 0.300 N7 C2 #1 C3 9 3 57 2 114.646 -3.450 0.019 -0.049 0.300 C3 C2 #1 S1 57 3 15 2 122.525 0.265 0.061 0.012 0.300 S1 C2 #1 C3 15 3 57 2 122.525 0.265 0.024 0.008 0.500 N7 C2 #1 S1 9 3 15 0 122.829 3.150 0.019 0.045 0.300 S1 C2 #1 N7 15 3 9 0 122.829 3.150 0.024 0.095 0.500 C2 C3 #2 N4 3 57 55 1 121.112 6.078 0.061 0.281 0.300 N4 C3 #2 C2 55 57 3 1 121.112 6.078 0.010 0.045 0.300 C2 C3 #2 N9 3 57 55 1 115.055 0.021 0.061 0.001 0.300 N9 C3 #2 C2 55 57 3 1 115.055 0.021 0.008 0.000 0.300 N4 C3 #2 N9 55 57 55 0 123.833 -2.643 0.010 -0.008 0.125 N9 C3 #2 N4 55 57 55 0 123.833 -2.643 0.008 -0.007 0.125 C6 C5 #3 N4 1 1 55 0 111.611 4.007 0.011 0.035 0.300 N4 C5 #3 C6 55 1 1 0 111.611 4.007 0.027 0.081 0.300 C6 C5 #3 H31 1 1 5 0 112.305 1.756 0.011 0.011 0.227 H31 C5 #3 C6 5 1 1 0 112.305 1.756 0.003 0.001 0.070 C6 C5 #3 H52 1 1 5 0 109.514 -1.035 0.011 -0.007 0.227 H52 C5 #3 C6 5 1 1 0 109.514 -1.035 0.002 0.000 0.070 N4 C5 #3 H31 55 1 5 0 108.301 -0.206 0.027 -0.006 0.397 H31 C5 #3 N4 5 1 55 0 108.301 -0.206 0.003 0.000 0.030 N4 C5 #3 H52 55 1 5 0 107.211 -1.296 0.027 -0.035 0.397 H52 C5 #3 N4 5 1 55 0 107.211 -1.296 0.002 0.000 0.030 H31 C5 #3 H52 5 1 5 0 107.695 -1.141 0.003 -0.001 0.115 H52 C5 #3 H31 5 1 5 0 107.695 -1.141 0.002 -0.001 0.115 C5 C6 #4 S1 1 1 15 0 109.974 2.577 0.011 0.010 0.139 S1 C6 #4 C5 15 1 1 0 109.974 2.577 0.003 0.005 0.217 C5 C6 #4 H61 1 1 5 0 110.691 0.142 0.011 0.001 0.227 H61 C6 #4 C5 5 1 1 0 110.691 0.142 0.002 0.000 0.070 C5 C6 #4 H62 1 1 5 0 110.291 -0.258 0.011 -0.002 0.227 H62 C6 #4 C5 5 1 1 0 110.291 -0.258 0.001 0.000 0.070 S1 C6 #4 H61 15 1 5 0 108.922 -0.687 0.003 -0.001 0.255 H61 C6 #4 S1 5 1 15 0 108.922 -0.687 0.002 0.000 0.018 S1 C6 #4 H62 15 1 5 0 108.764 -0.845 0.003 -0.002 0.255 H62 C6 #4 S1 5 1 15 0 108.764 -0.845 0.001 0.000 0.018 H61 C6 #4 H62 5 1 5 0 108.146 -0.690 0.002 0.000 0.115 H62 C6 #4 H61 5 1 5 0 108.146 -0.690 0.001 0.000 0.115 N9 C10 #5 H101 55 1 5 0 109.572 1.065 0.003 0.003 0.397 H101 C10 #5 N9 5 1 55 0 109.572 1.065 0.000 0.000 0.030 N9 C10 #5 H102 55 1 5 0 109.595 1.088 0.003 0.003 0.397 H102 C10 #5 N9 5 1 55 0 109.595 1.088 0.000 0.000 0.030 N9 C10 #5 H103 55 1 5 0 108.956 0.449 0.003 0.001 0.397 H103 C10 #5 N9 5 1 55 0 108.956 0.449 0.000 0.000 0.030 H101 C10 #5 H102 5 1 5 0 110.165 1.329 0.000 0.000 0.115 H102 C10 #5 H101 5 1 5 0 110.165 1.329 0.000 0.000 0.115 H101 C10 #5 H103 5 1 5 0 109.275 0.439 0.000 0.000 0.115 H103 C10 #5 H101 5 1 5 0 109.275 0.439 0.000 0.000 0.115 H102 C10 #5 H103 5 1 5 0 109.256 0.420 0.000 0.000 0.115 H103 C10 #5 H102 5 1 5 0 109.256 0.420 0.000 0.000 0.115 C3 N4 #6 C5 57 55 1 0 125.564 4.958 0.010 0.026 0.211 C5 N4 #6 C3 1 55 57 0 125.564 4.958 0.027 0.056 0.166 C3 N4 #6 H4 57 55 36 0 117.639 -1.860 0.010 -0.004 0.080 H4 N4 #6 C3 36 55 57 0 117.639 -1.860 -0.002 0.001 0.093 C5 N4 #6 H4 1 55 36 0 116.760 -9.688 0.027 -0.124 0.189 H4 N4 #6 C5 36 55 1 0 116.760 -9.688 -0.002 0.002 0.033 C2 N7 #7 O8 3 9 6 0 112.781 5.909 0.019 0.084 0.300 O8 N7 #7 C2 6 9 3 0 112.781 5.909 0.007 0.031 0.300 C3 N9 #8 C10 57 55 1 0 127.141 6.535 0.008 0.029 0.211 C10 N9 #8 C3 1 55 57 0 127.141 6.535 0.003 0.009 0.166 C3 N9 #8 H9 57 55 36 0 113.591 -5.908 0.008 -0.010 0.080 H9 N9 #8 C3 36 55 57 0 113.591 -5.908 0.011 -0.015 0.093 C10 N9 #8 H9 1 55 36 0 119.265 -7.183 0.003 -0.011 0.189 H9 N9 #8 C10 36 55 1 0 119.265 -7.183 0.011 -0.007 0.033 N7 O8 #9 H8 9 6 21 0 104.218 2.626 0.007 0.014 0.300 H8 O8 #9 N7 21 6 9 0 104.218 2.626 0.005 0.003 0.100 C2 S1 #10 C6 3 15 1 0 98.418 1.092 0.024 0.020 0.300 C6 S1 #10 C2 1 15 3 0 98.418 1.092 0.003 0.003 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4677 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 C2 N7 S1 #10 57 3 9 15 -0.095 0.000 0.130 C3 C2 S1 N7 #7 57 3 15 9 0.103 0.000 0.130 N7 C2 S1 C3 #2 9 3 15 57 -0.103 0.000 0.130 C2 C3 N4 N9 #8 3 57 55 55 0.118 0.000 0.080 C2 C3 N9 N4 #6 3 57 55 55 -0.112 0.000 0.080 N4 C3 N9 C2 #1 55 57 55 3 0.122 0.000 0.080 C3 N4 C5 H4 #11 57 55 1 36 -2.042 0.002 0.020 C3 N4 H4 C5 #3 57 55 36 1 1.875 0.002 0.020 C5 N4 H4 C3 #2 1 55 36 57 -1.860 0.002 0.020 C3 N9 C10 H9 #13 57 55 1 36 -0.606 0.000 0.020 C3 N9 H9 C10 #5 57 55 36 1 0.527 0.000 0.020 C10 N9 H9 C3 #2 1 55 36 57 -0.554 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0055 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C2 C3 #2 N4 #6 C5 3 57 55 1 0 1.640 0.008 0.000 10.000 0.000 C2 C3 #2 N4 #6 H4 3 57 55 36 0 179.335 0.001 0.000 10.000 0.000 C2 C3 #2 N9 #8 C10 3 57 55 1 2 179.990 0.000 0.000 4.800 0.000 C2 C3 #2 N9 #8 H9 3 57 55 36 2 -0.671 0.001 0.000 4.800 0.000 C2 N7 #7 O8 #9 H8 3 9 6 21 0 -178.910 0.001 0.000 3.600 0.000 C2 S1 #10 C6 #4 C5 3 15 1 1 0 -52.364 0.016 0.000 0.000 0.400 C2 S1 #10 C6 #4 H61 3 15 1 5 0 69.104 0.022 0.000 0.000 0.400 C2 S1 #10 C6 #4 H62 3 15 1 5 0 -173.239 0.012 0.000 0.000 0.400 C3 C2 #1 N7 #7 O8 57 3 9 6 0 -179.868 0.000 0.000 16.000 0.000 C3 C2 #1 S1 #10 C6 57 3 15 1 2 21.699 0.195 0.000 1.423 0.000 C3 N4 #6 C5 #3 C6 57 55 1 1 0 -37.019 0.000 0.000 0.000 0.000 C3 N4 #6 C5 #3 H31 57 55 1 5 0 87.106 -0.097 0.000 -0.058 -0.092 C3 N4 #6 C5 #3 H52 57 55 1 5 0 -156.943 -0.039 0.000 -0.058 -0.092 C3 N9 #8 C10 #5 H101 57 55 1 5 0 61.098 -0.045 0.000 -0.058 -0.092 C3 N9 #8 C10 #5 H102 57 55 1 5 0 -59.895 -0.043 0.000 -0.058 -0.092 C3 N9 #8 C10 #5 H103 57 55 1 5 0 -179.394 0.000 0.000 -0.058 -0.092 C5 N4 #6 C3 #2 N9 1 55 57 55 0 -178.502 0.008 -0.428 12.044 0.000 C6 C5 #3 N4 #6 H4 1 1 55 36 0 145.268 0.000 0.000 0.000 0.000 C6 S1 #10 C2 #1 N7 1 15 3 9 0 -158.424 0.192 0.000 1.423 0.000 C10 N9 #8 C3 #2 N4 1 55 57 55 0 0.125 -0.428 -0.428 12.044 0.000 N4 C3 #2 C2 #1 N7 55 57 3 9 1 -177.181 0.006 0.000 2.500 0.000 N4 C3 #2 C2 #1 S1 55 57 3 15 1 2.706 0.006 0.000 2.500 0.000 N4 C3 #2 N9 #8 H9 55 57 55 36 0 179.463 0.001 0.273 8.025 0.692 N4 C5 #3 C6 #4 S1 55 1 1 15 0 63.366 0.002 0.000 0.000 0.300 N4 C5 #3 C6 #4 H61 55 1 1 5 0 -57.039 0.002 0.000 0.000 0.300 N4 C5 #3 C6 #4 H62 55 1 1 5 0 -176.682 0.002 0.000 0.000 0.300 N7 C2 #1 C3 #2 N9 9 3 57 55 1 2.949 0.007 0.000 2.500 0.000 N9 C3 #2 C2 #1 S1 55 57 3 15 1 -177.164 0.006 0.000 2.500 0.000 N9 C3 #2 N4 #6 H4 55 57 55 36 0 -0.807 0.966 0.273 8.025 0.692 O8 N7 #7 C2 #1 S1 6 9 3 15 0 0.246 0.000 0.000 16.000 0.000 S1 C6 #4 C5 #3 H31 15 1 1 5 0 -58.477 0.402 1.142 -0.644 0.367 S1 C6 #4 C5 #3 H52 15 1 1 5 0 -178.076 0.001 1.142 -0.644 0.367 H4 N4 #6 C5 #3 H31 36 55 1 5 0 -90.607 -0.015 0.000 -0.058 0.084 H4 N4 #6 C5 #3 H52 36 55 1 5 0 25.344 0.042 0.000 -0.058 0.084 H9 N9 #8 C10 #5 H101 36 55 1 5 0 -118.207 0.039 0.000 -0.058 0.084 H9 N9 #8 C10 #5 H102 36 55 1 5 0 120.800 0.041 0.000 -0.058 0.084 H9 N9 #8 C10 #5 H103 36 55 1 5 0 1.301 0.084 0.000 -0.058 0.084 H31 C5 #3 C6 #4 H61 5 1 1 5 0 -178.881 0.000 0.284 -1.386 0.314 H31 C5 #3 C6 #4 H62 5 1 1 5 0 61.476 -0.860 0.284 -1.386 0.314 H52 C5 #3 C6 #4 H61 5 1 1 5 0 61.519 -0.861 0.284 -1.386 0.314 H52 C5 #3 C6 #4 H62 5 1 1 5 0 -58.124 -0.782 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -1.1049 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 78.498 12.874 28.139 -15.265 65.972 -0.349 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #3 C2 #1 2.957 1.119 2.018 -0.898 24.362 3.961 0.068 C6 #4 C3 #2 2.939 1.038 1.903 -0.866 13.390 3.914 0.068 C10 #5 C2 #1 3.783 -0.062 0.121 -0.183 19.113 3.961 0.068 C10 #5 C5 #3 4.427 -0.048 0.015 -0.063 17.773 3.938 0.068 N4 #6 C10 #5 2.948 0.715 1.446 -0.731 -32.289 3.819 0.068 N7 #7 C5 #3 4.257 -0.054 0.020 -0.074 -19.363 3.867 0.069 N7 #7 C6 #4 3.951 -0.068 0.053 -0.120 -7.344 3.867 0.069 N7 #7 C10 #5 4.029 -0.065 0.041 -0.106 -20.442 3.867 0.069 N7 #7 N4 #6 3.576 -0.066 0.125 -0.191 27.973 3.736 0.072 N9 #8 C5 #3 3.729 -0.067 0.093 -0.160 -25.615 3.819 0.068 N9 #8 C6 #4 4.233 -0.052 0.018 -0.069 -14.157 3.819 0.068 N9 #8 N7 #7 2.592 2.795 4.317 -1.522 38.393 3.736 0.072 O8 #9 C3 #2 3.616 -0.066 0.106 -0.172 -15.998 3.742 0.069 O8 #9 N9 #8 3.993 -0.057 0.021 -0.078 21.973 3.621 0.074 S1 #10 N4 #6 3.144 1.353 2.686 -1.333 22.970 4.092 0.121 S1 #10 N9 #8 4.032 -0.120 0.146 -0.266 17.971 4.092 0.121 S1 #10 O8 #9 2.819 4.460 6.904 -2.444 10.852 4.057 0.117 H4 #11 C2 #1 3.357 -0.032 0.026 -0.058 19.770 3.299 0.033 H4 #11 C6 #4 3.338 -0.033 0.026 -0.059 7.609 3.276 0.033 H4 #11 C10 #5 2.600 0.224 0.520 -0.296 27.600 3.276 0.033 H4 #11 N9 #8 2.546 0.175 0.460 -0.285 -34.279 3.146 0.036 H8 #12 C2 #1 3.042 -0.021 0.090 -0.111 19.361 3.299 0.033 H9 #13 C2 #1 2.400 0.747 1.259 -0.513 27.492 3.299 0.033 H9 #13 N4 #6 3.211 -0.035 0.028 -0.063 -27.282 3.146 0.036 H9 #13 N7 #7 2.069 0.088 0.229 -0.141 -36.180 2.561 0.018 H31 #14 C2 #1 3.304 -0.012 0.090 -0.102 0.000 3.633 0.027 H31 #14 C3 #2 2.981 0.069 0.253 -0.183 0.000 3.563 0.029 H31 #14 S1 #10 2.938 0.721 1.305 -0.584 0.000 3.929 0.044 H31 #14 H4 #11 2.668 -0.019 0.038 -0.057 0.000 2.792 0.021 H52 #15 C3 #2 3.315 -0.021 0.071 -0.092 0.000 3.563 0.029 H52 #15 S1 #10 3.705 -0.037 0.093 -0.131 0.000 3.929 0.044 H52 #15 H4 #11 2.305 0.069 0.216 -0.147 0.000 2.792 0.021 H61 #16 C2 #1 2.953 0.122 0.333 -0.211 0.000 3.633 0.027 H61 #16 C3 #2 3.077 0.026 0.175 -0.150 0.000 3.563 0.029 H61 #16 N4 #6 2.724 0.199 0.480 -0.281 0.000 3.409 0.033 H61 #16 H31 #14 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022 H61 #16 H52 #15 2.504 0.043 0.173 -0.131 0.000 2.970 0.022 H62 #17 C2 #1 3.689 -0.027 0.023 -0.050 0.000 3.633 0.027 H62 #17 N4 #6 3.427 -0.033 0.031 -0.063 0.000 3.409 0.033 H62 #17 H31 #14 2.539 0.028 0.148 -0.120 0.000 2.970 0.022 H62 #17 H52 #15 2.476 0.057 0.197 -0.141 0.000 2.970 0.022 H101 #18 C3 #2 2.831 0.192 0.448 -0.256 0.000 3.563 0.029 H101 #18 N4 #6 2.987 0.013 0.168 -0.155 0.000 3.409 0.033 H101 #18 H4 #11 2.468 0.003 0.098 -0.094 0.000 2.792 0.021 H101 #18 H9 #13 2.852 -0.021 0.016 -0.037 0.000 2.792 0.021 H102 #19 C3 #2 2.825 0.199 0.459 -0.260 0.000 3.563 0.029 H102 #19 N4 #6 2.971 0.019 0.179 -0.161 0.000 3.409 0.033 H102 #19 H4 #11 2.455 0.006 0.104 -0.098 0.000 2.792 0.021 H102 #19 H9 #13 2.865 -0.021 0.015 -0.036 0.000 2.792 0.021 H103 #20 C3 #2 3.347 -0.023 0.063 -0.086 0.000 3.563 0.029 H103 #20 H9 #13 2.318 0.061 0.203 -0.142 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-OXATRICYCLO(6.4.0.0-3,6-)DODECA-1(12),8,10-TRIEN-7-OL 981051411 New Structure Name/Conformational Index: DIVTUX RING 1 HAS 3 SUBRINGS SUBRING 3 IS A 4-MEMBERED RING PI PAIR ON O OR S 2 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 OC=C C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CR C8 #10 CR4R C9 #11 CR4R C10 #12 CR4R C11 #13 CR4R H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H7 #18 HC H8 #19 HC H91 #20 HC H92 #21 HC H101 #22 HC H102 #23 HC H11 #24 HC H1 #25 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 1 C8 #10 20 C9 #11 20 C10 #12 20 C11 #13 20 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H7 #18 5 H8 #19 5 H91 #20 5 H92 #21 5 H101 #22 5 H102 #23 5 H11 #24 5 H1 #25 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H7 #18 0.000 H8 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H11 #24 0.000 H1 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.680 O2 #2 -0.340 C1 #3 0.083 C2 #4 -0.150 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.143 C7 #9 0.423 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.258 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H7 #18 0.000 H8 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H11 #24 0.000 H1 #25 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 23.87165 Bond Stretching 1.94177 Angle Bending 5.15700 Out-of-Plane Bending 0.03052 Stretch-Bend -0.05095 Bond Torsion Rotatable Bonds 0.28088 Ring Bonds 8.44259 Total Torsion 8.72347 Nonbonded vdW Repulsion 49.29039 vdW Attraction -25.98541 Net vdW 23.30498 Electrostatic -15.23514 RMS gradient = 3.05E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C7 #9 6 1 0 1.426 1.418 0.008 0.025 5.047 O1 #1 H1 #25 6 21 0 0.971 0.972 -0.001 0.000 7.794 O2 #2 C1 #3 6 37 0 1.372 1.376 -0.004 0.006 5.614 O2 #2 C11 #13 6 20 0 1.445 1.433 0.012 0.057 5.623 C1 #3 C2 #4 37 37 0 1.396 1.374 0.022 0.182 5.573 C1 #3 C6 #8 37 37 0 1.399 1.374 0.025 0.240 5.573 C2 #4 C3 #5 37 37 0 1.393 1.374 0.019 0.146 5.573 C2 #4 H2 #14 37 5 0 1.086 1.084 0.002 0.002 5.306 C3 #5 C4 #6 37 37 0 1.392 1.374 0.018 0.132 5.573 C3 #5 H3 #15 37 5 0 1.086 1.084 0.002 0.002 5.306 C4 #6 C5 #7 37 37 0 1.397 1.374 0.023 0.197 5.573 C4 #6 H4 #16 37 5 0 1.087 1.084 0.003 0.003 5.306 C5 #7 C6 #8 37 37 0 1.404 1.374 0.030 0.345 5.573 C5 #7 H5 #17 37 5 0 1.088 1.084 0.004 0.007 5.306 C6 #8 C7 #9 37 1 0 1.505 1.486 0.019 0.124 4.957 C7 #9 C8 #10 1 20 0 1.515 1.504 0.011 0.038 4.650 C7 #9 H7 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #10 C9 #11 20 20 0 1.552 1.526 0.026 0.171 3.663 C8 #10 C11 #13 20 20 0 1.542 1.526 0.016 0.069 3.663 C8 #10 H8 #19 20 5 0 1.101 1.093 0.008 0.020 4.852 C9 #11 C10 #12 20 20 0 1.538 1.526 0.012 0.038 3.663 C9 #11 H91 #20 20 5 0 1.094 1.093 0.001 0.000 4.852 C9 #11 H92 #21 20 5 0 1.095 1.093 0.002 0.002 4.852 C10 #12 C11 #13 20 20 0 1.548 1.526 0.022 0.121 3.663 C10 #12 H101 #22 20 5 0 1.096 1.093 0.003 0.003 4.852 C10 #12 H102 #23 20 5 0 1.094 1.093 0.001 0.000 4.852 C11 #13 H11 #24 20 5 0 1.097 1.093 0.004 0.005 4.852 TOTAL BOND STRAIN ENERGY = 1.9418 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C7 O1 #1 H1 1 6 21 0 107.129 106.503 0.626 0.007 0.793 C1 O2 #2 C11 37 6 20 0 118.098 110.394 7.704 1.716 1.394 O2 C1 #3 C2 6 37 37 0 115.903 116.495 -0.592 0.007 0.968 O2 C1 #3 C6 6 37 37 0 123.172 116.495 6.677 0.902 0.968 C2 C1 #3 C6 37 37 37 0 120.920 119.977 0.943 0.013 0.669 C1 C2 #4 C3 37 37 37 0 120.092 119.977 0.115 0.000 0.669 C1 C2 #4 H2 37 37 5 0 119.884 120.571 -0.687 0.006 0.563 C3 C2 #4 H2 37 37 5 0 120.024 120.571 -0.547 0.004 0.563 C2 C3 #5 C4 37 37 37 0 119.778 119.977 -0.199 0.001 0.669 C2 C3 #5 H3 37 37 5 0 120.054 120.571 -0.517 0.003 0.563 C4 C3 #5 H3 37 37 5 0 120.168 120.571 -0.403 0.002 0.563 C3 C4 #6 C5 37 37 37 0 120.013 119.977 0.036 0.000 0.669 C3 C4 #6 H4 37 37 5 0 120.114 120.571 -0.457 0.003 0.563 C5 C4 #6 H4 37 37 5 0 119.872 120.571 -0.699 0.006 0.563 C4 C5 #7 C6 37 37 37 0 120.853 119.977 0.876 0.011 0.669 C4 C5 #7 H5 37 37 5 0 119.165 120.571 -1.406 0.025 0.563 C6 C5 #7 H5 37 37 5 0 119.982 120.571 -0.589 0.004 0.563 C1 C6 #8 C5 37 37 37 0 118.338 119.977 -1.639 0.040 0.669 C1 C6 #8 C7 37 37 1 0 120.337 120.419 -0.082 0.000 0.803 C5 C6 #8 C7 37 37 1 0 121.215 120.419 0.796 0.011 0.803 O1 C7 #9 C6 6 1 37 0 111.378 107.978 3.400 0.217 0.878 O1 C7 #9 C8 6 1 20 0 108.529 108.202 0.327 0.003 1.293 O1 C7 #9 H7 6 1 5 0 107.814 108.577 -0.763 0.010 0.781 C6 C7 #9 C8 37 1 20 0 110.664 107.428 3.236 0.236 1.052 C6 C7 #9 H7 37 1 5 0 107.945 109.491 -1.546 0.033 0.627 C8 C7 #9 H7 20 1 5 0 110.478 111.000 -0.522 0.004 0.706 C7 C8 #10 C9 1 20 20 0 120.078 113.313 6.765 0.480 0.502 C7 C8 #10 C11 1 20 20 0 113.682 113.313 0.369 0.001 0.502 C7 C8 #10 H8 1 20 5 0 110.317 114.057 -3.740 0.131 0.417 C9 C8 #10 C11 20 20 20 4 88.249 90.294 -2.045 0.107 1.149 C9 C8 #10 H8 20 20 5 0 111.142 113.940 -2.798 0.099 0.564 C11 C8 #10 H8 20 20 5 0 111.683 113.940 -2.257 0.064 0.564 C8 C9 #11 C10 20 20 20 4 87.911 90.294 -2.383 0.145 1.149 C8 C9 #11 H91 20 20 5 0 115.297 113.940 1.357 0.023 0.564 C8 C9 #11 H92 20 20 5 0 115.350 113.940 1.410 0.024 0.564 C10 C9 #11 H91 20 20 5 0 115.271 113.940 1.331 0.022 0.564 C10 C9 #11 H92 20 20 5 0 113.545 113.940 -0.395 0.002 0.564 H91 C9 #11 H92 5 20 5 0 108.508 109.107 -0.599 0.003 0.439 C9 C10 #12 C11 20 20 20 4 88.556 90.294 -1.738 0.077 1.149 C9 C10 #12 H101 20 20 5 0 113.952 113.940 0.012 0.000 0.564 C9 C10 #12 H102 20 20 5 0 115.063 113.940 1.123 0.015 0.564 C11 C10 #12 H101 20 20 5 0 113.514 113.940 -0.426 0.002 0.564 C11 C10 #12 H102 20 20 5 0 115.936 113.940 1.996 0.049 0.564 H101 C10 #12 H102 5 20 5 0 108.834 109.107 -0.273 0.001 0.439 O2 C11 #13 C8 6 20 20 0 119.360 116.117 3.243 0.250 1.109 O2 C11 #13 C10 6 20 20 0 115.710 116.117 -0.407 0.004 1.109 O2 C11 #13 H11 6 20 5 0 108.270 111.352 -3.082 0.174 0.818 C8 C11 #13 C10 20 20 20 4 87.908 90.294 -2.386 0.146 1.149 C8 C11 #13 H11 20 20 5 0 112.489 113.940 -1.451 0.026 0.564 C10 C11 #13 H11 20 20 5 0 112.008 113.940 -1.932 0.047 0.564 TOTAL ANGLE STRAIN ENERGY = 5.1570 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C7 O1 #1 H1 1 6 21 0 107.129 0.626 0.008 0.003 0.256 H1 O1 #1 C7 21 6 1 0 107.129 0.626 -0.001 0.000 0.143 C1 O2 #2 C11 37 6 20 0 118.098 7.704 -0.004 -0.022 0.300 C11 O2 #2 C1 20 6 37 0 118.098 7.704 0.012 0.070 0.300 O2 C1 #3 C2 6 37 37 0 115.903 -0.592 -0.004 0.005 0.830 C2 C1 #3 O2 37 37 6 0 115.903 -0.592 0.022 -0.011 0.339 O2 C1 #3 C6 6 37 37 0 123.172 6.677 -0.004 -0.052 0.830 C6 C1 #3 O2 37 37 6 0 123.172 6.677 0.025 0.143 0.339 C2 C1 #3 C6 37 37 37 0 120.920 0.943 0.022 -0.021 -0.411 C6 C1 #3 C2 37 37 37 0 120.920 0.943 0.025 -0.024 -0.411 C1 C2 #4 C3 37 37 37 0 120.092 0.115 0.022 -0.003 -0.411 C3 C2 #4 C1 37 37 37 0 120.092 0.115 0.019 -0.002 -0.411 C1 C2 #4 H2 37 37 5 0 119.884 -0.687 0.022 -0.009 0.250 H2 C2 #4 C1 5 37 37 0 119.884 -0.687 0.002 -0.001 0.279 C3 C2 #4 H2 37 37 5 0 120.024 -0.547 0.019 -0.007 0.250 H2 C2 #4 C3 5 37 37 0 120.024 -0.547 0.002 -0.001 0.279 C2 C3 #5 C4 37 37 37 0 119.778 -0.199 0.019 0.004 -0.411 C4 C3 #5 C2 37 37 37 0 119.778 -0.199 0.018 0.004 -0.411 C2 C3 #5 H3 37 37 5 0 120.054 -0.517 0.019 -0.006 0.250 H3 C3 #5 C2 5 37 37 0 120.054 -0.517 0.002 -0.001 0.279 C4 C3 #5 H3 37 37 5 0 120.168 -0.403 0.018 -0.005 0.250 H3 C3 #5 C4 5 37 37 0 120.168 -0.403 0.002 -0.001 0.279 C3 C4 #6 C5 37 37 37 0 120.013 0.036 0.018 -0.001 -0.411 C5 C4 #6 C3 37 37 37 0 120.013 0.036 0.023 -0.001 -0.411 C3 C4 #6 H4 37 37 5 0 120.114 -0.457 0.018 -0.005 0.250 H4 C4 #6 C3 5 37 37 0 120.114 -0.457 0.003 -0.001 0.279 C5 C4 #6 H4 37 37 5 0 119.872 -0.699 0.023 -0.010 0.250 H4 C4 #6 C5 5 37 37 0 119.872 -0.699 0.003 -0.001 0.279 C4 C5 #7 C6 37 37 37 0 120.853 0.876 0.023 -0.021 -0.411 C6 C5 #7 C4 37 37 37 0 120.853 0.876 0.030 -0.027 -0.411 C4 C5 #7 H5 37 37 5 0 119.165 -1.406 0.023 -0.020 0.250 H5 C5 #7 C4 5 37 37 0 119.165 -1.406 0.004 -0.004 0.279 C6 C5 #7 H5 37 37 5 0 119.982 -0.589 0.030 -0.011 0.250 H5 C5 #7 C6 5 37 37 0 119.982 -0.589 0.004 -0.002 0.279 C1 C6 #8 C5 37 37 37 0 118.338 -1.639 0.025 0.042 -0.411 C5 C6 #8 C1 37 37 37 0 118.338 -1.639 0.030 0.051 -0.411 C1 C6 #8 C7 37 37 1 0 120.337 -0.082 0.025 -0.002 0.311 C7 C6 #8 C1 1 37 37 0 120.337 -0.082 0.019 -0.002 0.485 C5 C6 #8 C7 37 37 1 0 121.215 0.796 0.030 0.019 0.311 C7 C6 #8 C5 1 37 37 0 121.215 0.796 0.019 0.018 0.485 O1 C7 #9 C6 6 1 37 0 111.378 3.400 0.008 0.022 0.310 C6 C7 #9 O1 37 1 6 0 111.378 3.400 0.019 0.026 0.160 O1 C7 #9 C8 6 1 20 0 108.529 0.327 0.008 0.002 0.300 C8 C7 #9 O1 20 1 6 0 108.529 0.327 0.011 0.003 0.300 O1 C7 #9 H7 6 1 5 0 107.814 -0.763 0.008 -0.007 0.436 H7 C7 #9 O1 5 1 6 0 107.814 -0.763 0.004 0.000 0.013 C6 C7 #9 C8 37 1 20 0 110.664 3.236 0.019 0.046 0.300 C8 C7 #9 C6 20 1 37 0 110.664 3.236 0.011 0.026 0.300 C6 C7 #9 H7 37 1 5 0 107.945 -1.546 0.019 -0.021 0.287 H7 C7 #9 C6 5 1 37 0 107.945 -1.546 0.004 -0.001 0.074 C8 C7 #9 H7 20 1 5 0 110.478 -0.522 0.011 -0.005 0.327 H7 C7 #9 C8 5 1 20 0 110.478 -0.522 0.004 0.000 0.069 C7 C8 #10 C9 1 20 20 0 120.078 6.765 0.011 0.033 0.179 C9 C8 #10 C7 20 20 1 0 120.078 6.765 0.026 0.002 0.004 C7 C8 #10 C11 1 20 20 0 113.682 0.369 0.011 0.002 0.179 C11 C8 #10 C7 20 20 1 0 113.682 0.369 0.016 0.000 0.004 C7 C8 #10 H8 1 20 5 0 110.317 -3.740 0.011 -0.029 0.290 H8 C8 #10 C7 5 20 1 0 110.317 -3.740 0.008 -0.007 0.098 C9 C8 #10 C11 20 20 20 4 88.249 -2.045 0.026 -0.038 0.283 C11 C8 #10 C9 20 20 20 4 88.249 -2.045 0.016 -0.024 0.283 C9 C8 #10 H8 20 20 5 0 111.142 -2.798 0.026 -0.014 0.079 H8 C8 #10 C9 5 20 20 0 111.142 -2.798 0.008 -0.005 0.101 C11 C8 #10 H8 20 20 5 0 111.683 -2.257 0.016 -0.007 0.079 H8 C8 #10 C11 5 20 20 0 111.683 -2.257 0.008 -0.004 0.101 C8 C9 #11 C10 20 20 20 4 87.911 -2.383 0.026 -0.044 0.283 C10 C9 #11 C8 20 20 20 4 87.911 -2.383 0.012 -0.021 0.283 C8 C9 #11 H91 20 20 5 0 115.297 1.357 0.026 0.007 0.079 H91 C9 #11 C8 5 20 20 0 115.297 1.357 0.001 0.000 0.101 C8 C9 #11 H92 20 20 5 0 115.350 1.410 0.026 0.007 0.079 H92 C9 #11 C8 5 20 20 0 115.350 1.410 0.002 0.001 0.101 C10 C9 #11 H91 20 20 5 0 115.271 1.331 0.012 0.003 0.079 H91 C9 #11 C10 5 20 20 0 115.271 1.331 0.001 0.000 0.101 C10 C9 #11 H92 20 20 5 0 113.545 -0.395 0.012 -0.001 0.079 H92 C9 #11 C10 5 20 20 0 113.545 -0.395 0.002 0.000 0.101 H91 C9 #11 H92 5 20 5 0 108.508 -0.599 0.001 0.000 0.182 H92 C9 #11 H91 5 20 5 0 108.508 -0.599 0.002 -0.001 0.182 C9 C10 #12 C11 20 20 20 4 88.556 -1.738 0.012 -0.015 0.283 C11 C10 #12 C9 20 20 20 4 88.556 -1.738 0.022 -0.027 0.283 C9 C10 #12 H101 20 20 5 0 113.952 0.012 0.012 0.000 0.079 H101 C10 #12 C9 5 20 20 0 113.952 0.012 0.003 0.000 0.101 C9 C10 #12 H102 20 20 5 0 115.063 1.123 0.012 0.003 0.079 H102 C10 #12 C9 5 20 20 0 115.063 1.123 0.001 0.000 0.101 C11 C10 #12 H101 20 20 5 0 113.514 -0.426 0.022 -0.002 0.079 H101 C10 #12 C11 5 20 20 0 113.514 -0.426 0.003 0.000 0.101 C11 C10 #12 H102 20 20 5 0 115.936 1.996 0.022 0.009 0.079 H102 C10 #12 C11 5 20 20 0 115.936 1.996 0.001 0.000 0.101 H101 C10 #12 H102 5 20 5 0 108.834 -0.273 0.003 0.000 0.182 H102 C10 #12 H101 5 20 5 0 108.834 -0.273 0.001 0.000 0.182 O2 C11 #13 C8 6 20 20 0 119.360 3.243 0.012 0.029 0.300 C8 C11 #13 O2 20 20 6 0 119.360 3.243 0.016 0.040 0.300 O2 C11 #13 C10 6 20 20 0 115.710 -0.407 0.012 -0.004 0.300 C10 C11 #13 O2 20 20 6 0 115.710 -0.407 0.022 -0.007 0.300 O2 C11 #13 H11 6 20 5 0 108.270 -3.082 0.012 -0.029 0.312 H11 C11 #13 O2 5 20 6 0 108.270 -3.082 0.004 -0.002 0.051 C8 C11 #13 C10 20 20 20 4 87.908 -2.386 0.016 -0.028 0.283 C10 C11 #13 C8 20 20 20 4 87.908 -2.386 0.022 -0.037 0.283 C8 C11 #13 H11 20 20 5 0 112.489 -1.451 0.016 -0.005 0.079 H11 C11 #13 C8 5 20 20 0 112.489 -1.451 0.004 -0.001 0.101 C10 C11 #13 H11 20 20 5 0 112.008 -1.932 0.022 -0.008 0.079 H11 C11 #13 C10 5 20 20 0 112.008 -1.932 0.004 -0.002 0.101 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0510 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 C1 C2 C6 #8 6 37 37 37 -0.691 0.001 0.048 O2 C1 C6 C2 #4 6 37 37 37 0.742 0.001 0.048 C2 C1 C6 O2 #2 37 37 37 6 -0.724 0.001 0.048 C1 C2 C3 H2 #14 37 37 37 5 -0.182 0.000 0.015 C1 C2 H2 C3 #5 37 37 5 37 0.182 0.000 0.015 C3 C2 H2 C1 #3 37 37 5 37 -0.182 0.000 0.015 C2 C3 C4 H3 #15 37 37 37 5 0.118 0.000 0.015 C2 C3 H3 C4 #6 37 37 5 37 -0.118 0.000 0.015 C4 C3 H3 C2 #4 37 37 5 37 0.118 0.000 0.015 C3 C4 C5 H4 #16 37 37 37 5 0.263 0.000 0.015 C3 C4 H4 C5 #7 37 37 5 37 -0.263 0.000 0.015 C5 C4 H4 C3 #5 37 37 5 37 0.263 0.000 0.015 C4 C5 C6 H5 #17 37 37 37 5 -0.100 0.000 0.015 C4 C5 H5 C6 #8 37 37 5 37 0.098 0.000 0.015 C6 C5 H5 C4 #6 37 37 5 37 -0.099 0.000 0.015 C1 C6 C5 C7 #9 37 37 37 1 -3.253 0.009 0.040 C1 C6 C7 C5 #7 37 37 1 37 3.318 0.010 0.040 C5 C6 C7 C1 #3 37 37 1 37 -3.348 0.010 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0305 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C7 #9 C6 #8 C1 6 1 37 37 0 154.227 0.059 0.000 0.000 0.150 O1 C7 #9 C6 #8 C5 6 1 37 37 0 -29.653 0.076 0.000 0.000 0.150 O1 C7 #9 C8 #10 C9 6 1 20 20 0 -61.728 0.001 0.000 0.000 0.350 O1 C7 #9 C8 #10 C11 6 1 20 20 0 -164.171 0.057 0.000 0.000 0.350 O1 C7 #9 C8 #10 H8 6 1 20 5 0 69.487 0.021 0.000 0.000 0.350 O2 C1 #3 C2 #4 C3 6 37 37 37 0 179.625 0.000 0.000 7.000 0.000 O2 C1 #3 C2 #4 H2 6 37 37 5 0 -0.585 0.001 0.000 7.000 0.000 O2 C1 #3 C6 #8 C5 6 37 37 37 0 -178.953 0.002 0.000 7.000 0.000 O2 C1 #3 C6 #8 C7 6 37 37 1 0 -2.723 0.016 0.000 7.000 0.000 O2 C11 #13 C8 #10 C7 6 20 20 1 0 24.005 0.131 0.000 0.000 0.200 O2 C11 #13 C8 #10 C9 6 20 20 20 0 -98.279 0.142 0.000 0.000 0.200 O2 C11 #13 C8 #10 H8 6 20 20 5 0 149.624 -0.041 0.000 0.000 -0.080 O2 C11 #13 C10 #12 C9 6 20 20 20 0 101.365 0.156 0.000 0.000 0.200 O2 C11 #13 C10 #12 H101 6 20 20 5 0 -143.046 -0.054 0.000 0.000 -0.080 O2 C11 #13 C10 #12 H102 6 20 20 5 0 -15.954 -0.067 0.000 0.000 -0.080 C1 O2 #2 C11 #13 C8 37 6 20 20 0 6.992 0.387 0.000 0.000 0.400 C1 O2 #2 C11 #13 C10 37 6 20 20 0 -95.975 0.262 0.000 0.000 0.400 C1 O2 #2 C11 #13 H11 37 6 20 5 0 137.374 0.323 0.000 0.000 0.400 C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.461 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 H3 37 37 37 5 0 179.675 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.770 0.001 0.000 7.000 0.000 C1 C6 #8 C5 #7 H5 37 37 37 5 0 179.345 0.001 0.000 7.000 0.000 C1 C6 #8 C7 #9 C8 37 37 1 20 0 33.406 0.082 0.000 0.000 0.200 C1 C6 #8 C7 #9 H7 37 37 1 5 0 -87.603 -0.248 0.000 -0.420 0.391 C2 C1 #3 O2 #2 C11 37 37 6 20 0 162.163 0.300 0.000 3.200 0.000 C2 C1 #3 C6 #8 C5 37 37 37 37 0 0.182 0.000 0.000 7.000 0.000 C2 C1 #3 C6 #8 C7 37 37 37 1 0 176.412 0.027 0.000 7.000 0.000 C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.121 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.817 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #3 C6 37 37 37 37 0 0.430 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.747 0.001 0.000 7.000 0.000 C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.368 0.001 0.000 7.000 0.000 C4 C3 #5 C2 #4 H2 37 37 37 5 0 179.749 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 C7 37 37 37 1 0 -176.965 0.020 0.000 7.000 0.000 C5 C4 #6 C3 #5 H3 37 37 37 5 0 179.743 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 C8 37 37 1 20 0 -150.475 0.098 0.000 0.000 0.200 C5 C6 #8 C7 #9 H7 37 37 1 5 0 88.517 -0.239 0.000 -0.420 0.391 C6 C1 #3 O2 #2 C11 37 37 6 20 0 -18.662 0.328 0.000 3.200 0.000 C6 C1 #3 C2 #4 H2 37 37 37 5 0 -179.780 0.000 0.000 7.000 0.000 C6 C5 #7 C4 #6 H4 37 37 37 5 0 -179.557 0.000 0.000 7.000 0.000 C6 C7 #9 O1 #1 H1 37 1 6 21 0 174.510 0.003 0.712 1.320 -0.507 C6 C7 #9 C8 #10 C9 37 1 20 20 0 60.771 0.000 0.000 0.000 0.350 C6 C7 #9 C8 #10 C11 37 1 20 20 0 -41.672 0.075 0.000 0.000 0.350 C6 C7 #9 C8 #10 H8 37 1 20 5 0 -168.014 0.033 0.000 0.000 0.350 C7 C6 #8 C5 #7 H5 1 37 37 5 0 3.150 0.021 0.000 7.000 0.000 C7 C8 #10 C9 #11 C10 1 20 20 20 0 -136.910 0.076 -0.063 -0.064 0.140 C7 C8 #10 C9 #11 H91 1 20 20 5 0 106.009 0.402 0.067 0.081 0.347 C7 C8 #10 C9 #11 H92 1 20 20 5 0 -21.757 0.322 0.067 0.081 0.347 C7 C8 #10 C11 #13 C10 1 20 20 20 0 142.529 0.067 -0.063 -0.064 0.140 C7 C8 #10 C11 #13 H11 1 20 20 5 0 -104.471 0.394 0.067 0.081 0.347 C8 C7 #9 O1 #1 H1 20 1 6 21 0 -63.426 0.002 0.000 0.000 0.200 C8 C9 #11 C10 #12 C11 20 20 20 20 4 20.302 0.000 0.000 0.000 0.000 C8 C9 #11 C10 #12 H101 20 20 20 5 0 -94.881 0.166 -0.057 0.000 0.307 C8 C9 #11 C10 #12 H102 20 20 20 5 0 138.413 0.234 -0.057 0.000 0.307 C8 C11 #13 C10 #12 C9 20 20 20 20 4 -20.434 0.000 0.000 0.000 0.000 C8 C11 #13 C10 #12 H101 20 20 20 5 0 95.155 0.168 -0.057 0.000 0.307 C8 C11 #13 C10 #12 H102 20 20 20 5 0 -137.753 0.238 -0.057 0.000 0.307 C9 C8 #10 C7 #9 H7 20 20 1 5 0 -179.735 0.000 0.000 0.000 0.361 C9 C8 #10 C11 #13 C10 20 20 20 20 4 20.246 0.000 0.000 0.000 0.000 C9 C8 #10 C11 #13 H11 20 20 20 5 0 133.246 0.263 -0.057 0.000 0.307 C9 C10 #12 C11 #13 H11 20 20 20 5 0 -133.892 0.259 -0.057 0.000 0.307 C10 C9 #11 C8 #10 C11 20 20 20 20 4 -20.380 0.000 0.000 0.000 0.000 C10 C9 #11 C8 #10 H8 20 20 20 5 0 92.233 0.144 -0.057 0.000 0.307 C10 C11 #13 C8 #10 H8 20 20 20 5 0 -91.851 0.141 -0.057 0.000 0.307 C11 C8 #10 C7 #9 H7 20 20 1 5 0 77.822 0.073 0.000 0.000 0.361 C11 C8 #10 C9 #11 H91 20 20 20 5 0 -137.460 0.240 -0.057 0.000 0.307 C11 C8 #10 C9 #11 H92 20 20 20 5 0 94.773 0.165 -0.057 0.000 0.307 C11 C10 #12 C9 #11 H91 20 20 20 5 0 137.407 0.240 -0.057 0.000 0.307 C11 C10 #12 C9 #11 H92 20 20 20 5 0 -96.534 0.180 -0.057 0.000 0.307 H2 C2 #4 C3 #5 H3 5 37 37 5 0 -0.115 0.000 0.000 7.000 0.000 H3 C3 #5 C4 #6 H4 5 37 37 5 0 0.047 0.000 0.000 7.000 0.000 H4 C4 #6 C5 #7 H5 5 37 37 5 0 0.329 0.000 0.000 7.000 0.000 H7 C7 #9 O1 #1 H1 5 1 6 21 0 56.261 0.276 0.596 -0.276 0.346 H7 C7 #9 C8 #10 H8 5 1 20 5 0 -48.520 0.030 0.000 0.000 0.344 H8 C8 #10 C9 #11 H91 5 20 20 5 0 -24.848 0.269 0.000 0.000 0.424 H8 C8 #10 C9 #11 H92 5 20 20 5 0 -152.614 0.183 0.000 0.000 0.424 H8 C8 #10 C11 #13 H11 5 20 20 5 0 21.149 0.307 0.000 0.000 0.424 H91 C9 #11 C10 #12 H101 5 20 20 5 0 22.224 0.296 0.000 0.000 0.424 H91 C9 #11 C10 #12 H102 5 20 20 5 0 -104.482 0.358 0.000 0.000 0.424 H92 C9 #11 C10 #12 H101 5 20 20 5 0 148.283 0.231 0.000 0.000 0.424 H92 C9 #11 C10 #12 H102 5 20 20 5 0 21.577 0.302 0.000 0.000 0.424 H101 C10 #12 C11 #13 H11 5 20 20 5 0 -18.303 0.334 0.000 0.000 0.424 H102 C10 #12 C11 #13 H11 5 20 20 5 0 108.789 0.389 0.000 0.000 0.424 TOTAL TORSION STRAIN ENERGY = 8.7235 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 8.351 23.305 49.290 -25.985 -15.235 0.281 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #3 O1 #1 3.684 -0.049 0.144 -0.193 -3.742 3.936 0.063 C3 #5 O2 #2 3.635 -0.040 0.170 -0.211 3.451 3.936 0.063 C4 #6 O1 #1 4.210 -0.054 0.026 -0.081 7.951 3.936 0.063 C4 #6 O2 #2 4.155 -0.057 0.031 -0.088 4.033 3.936 0.063 C4 #6 C1 #3 2.785 4.098 5.993 -1.894 -1.087 4.193 0.068 C5 #7 O1 #1 2.830 1.638 2.694 -1.056 8.819 3.936 0.063 C5 #7 O2 #2 3.690 -0.050 0.141 -0.191 3.400 3.936 0.063 C5 #7 C2 #4 2.783 4.123 6.025 -1.902 1.978 4.193 0.068 C6 #8 C3 #5 2.813 3.712 5.487 -1.776 1.872 4.193 0.068 C7 #9 O2 #2 2.915 0.697 1.418 -0.721 -12.111 3.771 0.068 C7 #9 C2 #4 3.808 -0.051 0.156 -0.207 -4.101 4.075 0.067 C7 #9 C3 #5 4.317 -0.060 0.032 -0.091 -4.830 4.075 0.067 C7 #9 C4 #6 3.820 -0.053 0.150 -0.203 -4.089 4.075 0.067 C8 #10 C1 #3 2.855 2.330 3.654 -1.324 0.000 4.075 0.067 C8 #10 C2 #4 4.227 -0.063 0.041 -0.105 0.000 4.075 0.067 C8 #10 C5 #7 3.751 -0.040 0.188 -0.228 0.000 4.075 0.067 C9 #11 O1 #1 3.075 0.285 0.797 -0.512 0.000 3.771 0.068 C9 #11 O2 #2 3.068 0.297 0.816 -0.519 0.000 3.771 0.068 C9 #11 C1 #3 3.323 0.279 0.780 -0.501 0.000 4.075 0.067 C9 #11 C2 #4 4.476 -0.052 0.020 -0.072 0.000 4.075 0.067 C9 #11 C5 #7 4.236 -0.063 0.040 -0.103 0.000 4.075 0.067 C9 #11 C6 #8 3.149 0.686 1.394 -0.708 0.000 4.075 0.067 C10 #12 O1 #1 4.318 -0.044 0.012 -0.056 0.000 3.771 0.068 C10 #12 C1 #3 3.376 0.201 0.653 -0.452 0.000 4.075 0.067 C10 #12 C2 #4 4.430 -0.054 0.023 -0.077 0.000 4.075 0.067 C10 #12 C6 #8 3.771 -0.045 0.176 -0.220 0.000 4.075 0.067 C10 #12 C7 #9 3.480 0.011 0.314 -0.303 0.000 3.938 0.068 C11 #13 O1 #1 3.768 -0.068 0.069 -0.137 -11.440 3.771 0.068 C11 #13 C2 #4 3.652 -0.011 0.260 -0.272 -2.602 4.075 0.067 C11 #13 C5 #7 4.242 -0.063 0.040 -0.102 -2.993 4.075 0.067 C11 #13 C6 #8 2.848 2.393 3.738 -1.345 -3.181 4.075 0.067 H2 #14 O2 #2 2.553 0.397 0.788 -0.391 -4.885 3.325 0.035 H2 #14 C4 #6 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H2 #14 C5 #7 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 H2 #14 C6 #8 3.412 -0.006 0.092 -0.098 -1.548 3.793 0.025 H3 #15 C1 #3 3.401 -0.005 0.095 -0.100 0.893 3.793 0.025 H3 #15 C5 #7 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H3 #15 C6 #8 3.900 -0.024 0.017 -0.041 -1.810 3.793 0.025 H3 #15 H2 #14 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H4 #16 C1 #3 3.872 -0.024 0.019 -0.043 1.048 3.793 0.025 H4 #16 C2 #4 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H4 #16 C6 #8 3.417 -0.007 0.090 -0.097 -1.546 3.793 0.025 H4 #16 H3 #15 2.484 0.052 0.190 -0.138 2.212 2.970 0.022 H5 #17 O1 #1 2.517 0.485 0.913 -0.428 -13.194 3.325 0.035 H5 #17 C1 #3 3.399 -0.004 0.096 -0.101 0.894 3.793 0.025 H5 #17 C2 #4 3.871 -0.024 0.019 -0.043 -1.905 3.793 0.025 H5 #17 C3 #5 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H5 #17 C7 #9 2.750 0.339 0.659 -0.321 5.650 3.599 0.028 H5 #17 H4 #16 2.468 0.060 0.204 -0.144 2.225 2.970 0.022 H7 #18 O2 #2 3.268 -0.035 0.044 -0.079 0.000 3.325 0.035 H7 #18 C1 #3 2.990 0.186 0.416 -0.230 0.000 3.793 0.025 H7 #18 C5 #7 3.012 0.165 0.384 -0.219 0.000 3.793 0.025 H7 #18 C9 #11 3.575 -0.028 0.031 -0.059 0.000 3.599 0.028 H7 #18 C11 #13 2.963 0.097 0.296 -0.199 0.000 3.599 0.028 H7 #18 H5 #17 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022 H8 #19 O1 #1 2.728 0.131 0.387 -0.256 0.000 3.325 0.035 H8 #19 O2 #2 3.452 -0.033 0.022 -0.055 0.000 3.325 0.035 H8 #19 C1 #3 3.874 -0.024 0.019 -0.043 0.000 3.793 0.025 H8 #19 C6 #8 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025 H8 #19 C10 #12 2.669 0.506 0.895 -0.389 0.000 3.599 0.028 H8 #19 H7 #18 2.433 0.083 0.241 -0.158 0.000 2.970 0.022 H91 #20 O1 #1 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035 H91 #20 C6 #8 4.056 -0.021 0.010 -0.032 0.000 3.793 0.025 H91 #20 C7 #9 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028 H91 #20 C11 #13 3.081 0.035 0.189 -0.154 0.000 3.599 0.028 H91 #20 H8 #19 2.455 0.068 0.217 -0.149 0.000 2.970 0.022 H92 #21 O1 #1 3.109 -0.027 0.082 -0.109 0.000 3.325 0.035 H92 #21 O2 #2 3.176 -0.032 0.063 -0.095 0.000 3.325 0.035 H92 #21 C1 #3 3.057 0.128 0.328 -0.200 0.000 3.793 0.025 H92 #21 C2 #4 3.989 -0.022 0.013 -0.035 0.000 3.793 0.025 H92 #21 C5 #7 3.698 -0.024 0.034 -0.058 0.000 3.793 0.025 H92 #21 C6 #8 2.860 0.356 0.662 -0.306 0.000 3.793 0.025 H92 #21 C7 #9 2.832 0.220 0.486 -0.266 0.000 3.599 0.028 H92 #21 C11 #13 2.740 0.357 0.686 -0.328 0.000 3.599 0.028 H92 #21 H8 #19 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022 H101 #22 O2 #2 3.409 -0.034 0.026 -0.060 0.000 3.325 0.035 H101 #22 C8 #10 2.717 0.400 0.746 -0.346 0.000 3.599 0.028 H101 #22 H8 #19 2.820 -0.019 0.042 -0.061 0.000 2.970 0.022 H101 #22 H91 #20 2.480 0.054 0.194 -0.139 0.000 2.970 0.022 H101 #22 H92 #21 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022 H102 #23 O2 #2 2.691 0.171 0.450 -0.279 0.000 3.325 0.035 H102 #23 C1 #3 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025 H102 #23 C8 #10 3.077 0.036 0.192 -0.156 0.000 3.599 0.028 H102 #23 H91 #20 2.923 -0.021 0.026 -0.048 0.000 2.970 0.022 H102 #23 H92 #21 2.467 0.061 0.205 -0.144 0.000 2.970 0.022 H11 #24 C1 #3 3.215 0.042 0.186 -0.144 0.000 3.793 0.025 H11 #24 C6 #8 3.673 -0.024 0.037 -0.061 0.000 3.793 0.025 H11 #24 C7 #9 3.203 -0.001 0.119 -0.120 0.000 3.599 0.028 H11 #24 C9 #11 3.042 0.051 0.219 -0.168 0.000 3.599 0.028 H11 #24 H8 #19 2.398 0.109 0.282 -0.173 0.000 2.970 0.022 H11 #24 H101 #22 2.418 0.093 0.257 -0.164 0.000 2.970 0.022 H11 #24 H102 #23 2.930 -0.022 0.026 -0.047 0.000 2.970 0.022 H1 #25 C6 #8 3.245 -0.028 0.057 -0.085 -4.339 3.403 0.031 H1 #25 C8 #10 2.558 0.291 0.619 -0.329 0.000 3.276 0.033 H1 #25 C9 #11 3.358 -0.032 0.024 -0.056 0.000 3.276 0.033 H1 #25 H7 #18 2.252 0.109 0.280 -0.171 0.000 2.792 0.021 H1 #25 H8 #19 2.481 0.000 0.092 -0.091 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-CARBAMOYLGUANIDINIUM PERCHLORATE 981051411 New Structure Name/Conformational Index: DIVVEJ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN C1 #2 CONN C2 #3 CGD+ N1 #4 NC=O N2 #5 NGD+ N3 #6 NGD+ N4 #7 NGD+ H1 #8 HNCO H2 #9 HNCO H3 #10 HGD+ H4 #11 HGD+ H5 #12 HGD+ H7 #13 HGD+ H8 #14 HGD+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 C1 #2 3 C2 #3 57 N1 #4 10 N2 #5 56 N3 #6 56 N4 #7 56 H1 #8 28 H2 #9 28 H3 #10 36 H4 #11 36 H5 #12 36 H7 #13 36 H8 #14 36 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000 N2 #5 0.333 N3 #6 0.333 N4 #7 0.333 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H7 #13 0.000 H8 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 C1 #2 0.973 C2 #3 1.200 N1 #4 -0.800 N2 #5 -0.860 N3 #6 -0.967 N4 #7 -0.967 H1 #8 0.370 H2 #9 0.370 H3 #10 0.450 H4 #11 0.450 H5 #12 0.450 H7 #13 0.450 H8 #14 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -315.34316 Bond Stretching 2.77669 Angle Bending 1.69547 Out-of-Plane Bending 0.00000 Stretch-Bend 0.24638 Bond Torsion Rotatable Bonds 1.51600 Ring Bonds 0.00000 Total Torsion 1.51600 Nonbonded vdW Repulsion 11.51602 vdW Attraction -6.71474 Net vdW 4.80128 Electrostatic -326.37898 RMS gradient = 5.07E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 7 3 0 1.217 1.222 -0.005 0.020 12.950 C1 #2 N1 #4 3 10 0 1.344 1.369 -0.025 0.269 5.829 C1 #2 N2 #5 3 56 0 1.396 1.421 -0.025 0.241 4.907 C2 #3 N2 #5 57 56 0 1.338 1.383 -0.045 0.648 4.137 C2 #3 N3 #6 57 56 0 1.340 1.383 -0.043 0.605 4.137 C2 #3 N4 #7 57 56 0 1.333 1.383 -0.050 0.817 4.137 N1 #4 H1 #8 10 28 0 1.014 1.015 -0.001 0.000 6.663 N1 #4 H2 #9 10 28 0 1.008 1.015 -0.007 0.024 6.663 N2 #5 H3 #10 56 36 0 1.004 1.017 -0.013 0.084 6.490 N3 #6 H4 #11 56 36 0 1.011 1.017 -0.006 0.015 6.490 N3 #6 H5 #12 56 36 0 1.013 1.017 -0.004 0.008 6.490 N4 #7 H7 #13 56 36 0 1.024 1.017 0.007 0.020 6.490 N4 #7 H8 #14 56 36 0 1.010 1.017 -0.007 0.027 6.490 TOTAL BOND STRAIN ENERGY = 2.7767 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 124.960 127.152 -2.192 0.097 0.907 O1 C1 #2 N2 7 3 56 0 122.014 123.854 -1.840 0.088 1.175 N1 C1 #2 N2 10 3 56 0 113.026 113.168 -0.142 0.001 1.200 N2 C2 #3 N3 56 57 56 0 119.652 120.010 -0.358 0.004 1.342 N2 C2 #3 N4 56 57 56 0 122.011 120.010 2.001 0.116 1.342 N3 C2 #3 N4 56 57 56 0 118.337 120.010 -1.673 0.083 1.342 C1 N1 #4 H1 3 10 28 0 116.889 120.277 -3.388 0.148 0.575 C1 N1 #4 H2 3 10 28 0 126.423 120.277 6.146 0.456 0.575 H1 N1 #4 H2 28 10 28 0 116.688 115.630 1.058 0.011 0.435 C1 N2 #5 C2 3 56 57 0 125.370 126.567 -1.197 0.028 0.885 C1 N2 #5 H3 3 56 36 0 116.839 121.521 -4.682 0.290 0.585 C2 N2 #5 H3 57 56 36 0 117.791 120.649 -2.858 0.118 0.646 C2 N3 #6 H4 57 56 36 0 122.575 120.649 1.926 0.052 0.646 C2 N3 #6 H5 57 56 36 0 120.708 120.649 0.059 0.000 0.646 H4 N3 #6 H5 36 56 36 0 116.718 117.534 -0.816 0.007 0.450 C2 N4 #7 H7 57 56 36 0 118.593 120.649 -2.056 0.061 0.646 C2 N4 #7 H8 57 56 36 0 123.786 120.649 3.137 0.136 0.646 H7 N4 #7 H8 36 56 36 0 117.621 117.534 0.087 0.000 0.450 TOTAL ANGLE STRAIN ENERGY = 1.6955 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 124.960 -2.192 -0.005 0.020 0.771 N1 C1 #2 O1 10 3 7 0 124.960 -2.192 -0.025 0.048 0.353 O1 C1 #2 N2 7 3 56 0 122.014 -1.840 -0.005 0.006 0.300 N2 C1 #2 O1 56 3 7 0 122.014 -1.840 -0.025 0.035 0.300 N1 C1 #2 N2 10 3 56 0 113.026 -0.142 -0.025 0.003 0.300 N2 C1 #2 N1 56 3 10 0 113.026 -0.142 -0.025 0.003 0.300 N2 C2 #3 N3 56 57 56 0 119.652 -0.358 -0.045 0.017 0.431 N3 C2 #3 N2 56 57 56 0 119.652 -0.358 -0.043 0.017 0.431 N2 C2 #3 N4 56 57 56 0 122.011 2.001 -0.045 -0.097 0.431 N4 C2 #3 N2 56 57 56 0 122.011 2.001 -0.050 -0.108 0.431 N3 C2 #3 N4 56 57 56 0 118.337 -1.673 -0.043 0.078 0.431 N4 C2 #3 N3 56 57 56 0 118.337 -1.673 -0.050 0.090 0.431 C1 N1 #4 H1 3 10 28 0 116.889 -3.388 -0.025 0.029 0.137 H1 N1 #4 C1 28 10 3 0 116.889 -3.388 -0.001 0.000 0.066 C1 N1 #4 H2 3 10 28 0 126.423 6.146 -0.025 -0.052 0.137 H2 N1 #4 C1 28 10 3 0 126.423 6.146 -0.007 -0.007 0.066 H1 N1 #4 H2 28 10 28 0 116.688 1.058 -0.001 0.000 0.081 H2 N1 #4 H1 28 10 28 0 116.688 1.058 -0.007 -0.002 0.081 C1 N2 #5 C2 3 56 57 0 125.370 -1.197 -0.025 0.023 0.300 C2 N2 #5 C1 57 56 3 0 125.370 -1.197 -0.045 0.040 0.300 C1 N2 #5 H3 3 56 36 0 116.839 -4.682 -0.025 0.090 0.300 H3 N2 #5 C1 36 56 3 0 116.839 -4.682 -0.013 0.016 0.100 C2 N2 #5 H3 57 56 36 0 117.791 -2.858 -0.045 0.022 0.068 H3 N2 #5 C2 36 56 57 0 117.791 -2.858 -0.013 0.010 0.108 C2 N3 #6 H4 57 56 36 0 122.575 1.926 -0.043 -0.014 0.068 H4 N3 #6 C2 36 56 57 0 122.575 1.926 -0.006 -0.003 0.108 C2 N3 #6 H5 57 56 36 0 120.708 0.059 -0.043 0.000 0.068 H5 N3 #6 C2 36 56 57 0 120.708 0.059 -0.004 0.000 0.108 H4 N3 #6 H5 36 56 36 0 116.718 -0.816 -0.006 0.001 0.101 H5 N3 #6 H4 36 56 36 0 116.718 -0.816 -0.004 0.001 0.101 C2 N4 #7 H7 57 56 36 0 118.593 -2.056 -0.050 0.017 0.068 H7 N4 #7 C2 36 56 57 0 118.593 -2.056 0.007 -0.004 0.108 C2 N4 #7 H8 57 56 36 0 123.786 3.137 -0.050 -0.027 0.068 H8 N4 #7 C2 36 56 57 0 123.786 3.137 -0.007 -0.006 0.108 H7 N4 #7 H8 36 56 36 0 117.621 0.087 0.007 0.000 0.101 H8 N4 #7 H7 36 56 36 0 117.621 0.087 -0.007 0.000 0.101 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2464 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 N1 N2 #5 7 3 10 56 0.000 0.000 0.113 O1 C1 N2 N1 #4 7 3 56 10 0.000 0.000 0.113 N1 C1 N2 O1 #1 10 3 56 7 0.000 0.000 0.113 N2 C2 N3 N4 #7 56 57 56 56 0.000 0.000 0.158 N2 C2 N4 N3 #6 56 57 56 56 0.000 0.000 0.158 N3 C2 N4 N2 #5 56 57 56 56 0.000 0.000 0.158 C1 N1 H1 H2 #9 3 10 28 28 0.000 0.000 -0.019 C1 N1 H2 H1 #8 3 10 28 28 0.000 0.000 -0.019 H1 N1 H2 C1 #2 28 10 28 3 0.000 0.000 -0.019 C1 N2 C2 H3 #10 3 56 57 36 0.000 0.000 0.020 C1 N2 H3 C2 #3 3 56 36 57 0.000 0.000 0.020 C2 N2 H3 C1 #2 57 56 36 3 0.000 0.000 0.020 C2 N3 H4 H5 #12 57 56 36 36 0.000 0.000 0.020 C2 N3 H5 H4 #11 57 56 36 36 0.000 0.000 0.020 H4 N3 H5 C2 #3 36 56 36 57 0.000 0.000 0.020 C2 N4 H7 H8 #14 57 56 36 36 0.000 0.000 0.020 C2 N4 H8 H7 #13 57 56 36 36 0.000 0.000 0.020 H7 N4 H8 C2 #3 36 56 36 57 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 N1 #4 H1 7 3 10 28 0 -0.001 0.981 1.435 4.975 -0.454 O1 C1 #2 N1 #4 H2 7 3 10 28 0 179.991 0.000 1.435 4.975 -0.454 O1 C1 #2 N2 #5 C2 7 3 56 57 0 0.005 0.000 0.000 4.800 0.000 O1 C1 #2 N2 #5 H3 7 3 56 36 0 -179.998 0.000 0.000 4.800 0.000 C1 N2 #5 C2 #3 N3 3 56 57 56 0 179.995 0.000 0.000 6.000 0.000 C1 N2 #5 C2 #3 N4 3 56 57 56 0 -0.003 0.000 0.000 6.000 0.000 C2 N2 #5 C1 #2 N1 57 56 3 10 0 -179.999 0.000 0.000 4.800 0.000 N1 C1 #2 N2 #5 H3 10 3 56 36 0 -0.002 0.000 0.000 4.800 0.000 N2 C1 #2 N1 #4 H1 56 3 10 28 0 -179.997 0.000 0.000 6.000 0.000 N2 C1 #2 N1 #4 H2 56 3 10 28 0 -0.005 0.000 0.000 6.000 0.000 N2 C2 #3 N3 #6 H4 56 57 56 36 0 0.003 0.107 0.000 4.688 0.107 N2 C2 #3 N3 #6 H5 56 57 56 36 0 180.000 0.000 0.000 4.688 0.107 N2 C2 #3 N4 #7 H7 56 57 56 36 0 -0.002 0.107 0.000 4.688 0.107 N2 C2 #3 N4 #7 H8 56 57 56 36 0 179.996 0.000 0.000 4.688 0.107 N3 C2 #3 N2 #5 H3 56 57 56 36 0 -0.002 0.107 0.000 4.688 0.107 N3 C2 #3 N4 #7 H7 56 57 56 36 0 180.000 0.000 0.000 4.688 0.107 N3 C2 #3 N4 #7 H8 56 57 56 36 0 -0.002 0.107 0.000 4.688 0.107 N4 C2 #3 N2 #5 H3 56 57 56 36 0 -179.999 0.000 0.000 4.688 0.107 N4 C2 #3 N3 #6 H4 56 57 56 36 0 -179.999 0.000 0.000 4.688 0.107 N4 C2 #3 N3 #6 H5 56 57 56 36 0 -0.002 0.107 0.000 4.688 0.107 TOTAL TORSION STRAIN ENERGY = 1.5160 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -320.062 4.801 11.516 -6.715 -326.379 1.516 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #3 O1 #1 2.816 0.917 1.731 -0.814 -59.434 3.717 0.067 N1 #4 C2 #3 3.562 -0.038 0.210 -0.248 -66.186 3.890 0.070 N3 #6 O1 #1 4.149 -0.046 0.011 -0.057 43.570 3.592 0.073 N3 #6 C1 #2 3.632 -0.057 0.139 -0.197 -63.621 3.846 0.068 N4 #7 O1 #1 2.639 1.475 2.548 -1.073 68.033 3.592 0.073 N4 #7 C1 #2 2.853 1.214 2.149 -0.935 -80.696 3.846 0.068 N4 #7 N1 #4 4.175 -0.055 0.020 -0.075 60.775 3.791 0.071 H1 #8 O1 #1 2.502 -0.019 0.014 -0.033 -20.579 2.443 0.019 H1 #8 N2 #5 3.211 -0.035 0.028 -0.063 -24.293 3.146 0.036 H2 #9 N2 #5 2.533 0.191 0.485 -0.294 -30.666 3.146 0.036 H3 #10 N1 #4 2.399 -0.011 0.048 -0.059 -36.611 2.602 0.017 H3 #10 N3 #6 2.485 0.265 0.598 -0.333 -42.742 3.146 0.036 H3 #10 N4 #7 3.223 -0.035 0.026 -0.061 -33.097 3.146 0.036 H3 #10 H2 #9 2.221 0.034 0.159 -0.125 24.351 2.614 0.022 H4 #11 N2 #5 2.565 0.151 0.422 -0.271 -36.838 3.146 0.036 H4 #11 N4 #7 3.231 -0.035 0.026 -0.060 -33.019 3.146 0.036 H4 #11 H3 #10 2.316 0.002 0.097 -0.095 28.421 2.614 0.022 H5 #12 N2 #5 3.238 -0.035 0.025 -0.060 -29.303 3.146 0.036 H5 #12 N4 #7 2.508 0.227 0.540 -0.313 -42.349 3.146 0.036 H7 #13 O1 #1 1.898 0.181 0.377 -0.196 -43.736 2.443 0.019 H7 #13 C1 #2 2.511 0.417 0.801 -0.383 56.767 3.299 0.033 H7 #13 N2 #5 2.543 0.178 0.464 -0.286 -37.150 3.146 0.036 H7 #13 N3 #6 3.219 -0.035 0.027 -0.062 -33.137 3.146 0.036 H8 #14 N2 #5 3.268 -0.034 0.022 -0.056 -29.041 3.146 0.036 H8 #14 N3 #6 2.553 0.165 0.445 -0.279 -41.616 3.146 0.036 H8 #14 H5 #12 2.345 -0.004 0.083 -0.088 28.076 2.614 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-BENZYLIDENE-4,5-DIHYDRO-4-OXO-3-PHENYLFURAN-2-CARBOXYLIC 981051411 New Structure Name/Conformational Index: DIVWEK RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=C C2 #2 C=C C3 #3 C=OR C4 #4 C=C C5 #5 C=C C20 #6 C=C C21 #7 CB C22 #8 CB C23 #9 CB C24 #10 CB C25 #11 CB C26 #12 CB O30 #13 O=CR C41 #14 CB C42 #15 CB C43 #16 CB C44 #17 CB C45 #18 CB C46 #19 CB C50 #20 COO O51 #21 O=CO O52 #22 OC=O H52 #23 HOCO H23 #24 HC H25 #25 HC H42 #26 HC H26 #27 HC H20 #28 HC H22 #29 HC H46 #30 HC H44 #31 HC H24 #32 HC H45 #33 HC H43 #34 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C2 #2 2 C3 #3 3 C4 #4 2 C5 #5 2 C20 #6 2 C21 #7 37 C22 #8 37 C23 #9 37 C24 #10 37 C25 #11 37 C26 #12 37 O30 #13 7 C41 #14 37 C42 #15 37 C43 #16 37 C44 #17 37 C45 #18 37 C46 #19 37 C50 #20 3 O51 #21 7 O52 #22 6 H52 #23 24 H23 #24 5 H25 #25 5 H42 #26 5 H26 #27 5 H20 #28 5 H22 #29 5 H46 #30 5 H44 #31 5 H24 #32 5 H45 #33 5 H43 #34 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C20 #6 0.000 C21 #7 0.000 C22 #8 0.000 C23 #9 0.000 C24 #10 0.000 C25 #11 0.000 C26 #12 0.000 O30 #13 0.000 C41 #14 0.000 C42 #15 0.000 C43 #16 0.000 C44 #17 0.000 C45 #18 0.000 C46 #19 0.000 C50 #20 0.000 O51 #21 0.000 O52 #22 0.000 H52 #23 0.000 H23 #24 0.000 H25 #25 0.000 H42 #26 0.000 H26 #27 0.000 H20 #28 0.000 H22 #29 0.000 H46 #30 0.000 H44 #31 0.000 H24 #32 0.000 H45 #33 0.000 H43 #34 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.153 C2 #2 0.091 C3 #3 0.541 C4 #4 -0.014 C5 #5 0.091 C20 #6 -0.178 C21 #7 0.028 C22 #8 -0.150 C23 #9 -0.150 C24 #10 -0.150 C25 #11 -0.150 C26 #12 -0.150 O30 #13 -0.570 C41 #14 0.028 C42 #15 -0.150 C43 #16 -0.150 C44 #17 -0.150 C45 #18 -0.150 C46 #19 -0.150 C50 #20 0.706 O51 #21 -0.570 O52 #22 -0.650 H52 #23 0.500 H23 #24 0.150 H25 #25 0.150 H42 #26 0.150 H26 #27 0.150 H20 #28 0.150 H22 #29 0.150 H46 #30 0.150 H44 #31 0.150 H24 #32 0.150 H45 #33 0.150 H43 #34 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 47.22940 Bond Stretching 3.53529 Angle Bending 18.27772 Out-of-Plane Bending 0.02764 Stretch-Bend -0.24416 Bond Torsion Rotatable Bonds 8.86482 Ring Bonds 0.48001 Total Torsion 9.34483 Nonbonded vdW Repulsion 72.21088 vdW Attraction -37.42009 Net vdW 34.79080 Electrostatic -18.50272 RMS gradient = 3.33E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #2 6 2 0 1.370 1.373 -0.003 0.005 5.520 O1 #1 C5 #5 6 2 0 1.401 1.373 0.028 0.303 5.520 C2 #2 C3 #3 2 3 1 1.477 1.468 0.009 0.028 4.565 C2 #2 C20 #6 2 2 0 1.339 1.333 0.006 0.027 9.505 C3 #3 C4 #4 3 2 1 1.488 1.468 0.020 0.132 4.565 C3 #3 O30 #13 3 7 0 1.216 1.222 -0.006 0.039 12.950 C4 #4 C5 #5 2 2 0 1.346 1.333 0.013 0.121 9.505 C4 #4 C41 #14 2 37 1 1.463 1.449 0.014 0.065 5.007 C5 #5 C50 #20 2 3 1 1.476 1.468 0.008 0.023 4.565 C20 #6 C21 #7 2 37 1 1.469 1.449 0.020 0.137 5.007 C20 #6 H20 #28 2 5 0 1.089 1.083 0.006 0.013 5.170 C21 #7 C22 #8 37 37 0 1.402 1.374 0.028 0.290 5.573 C21 #7 C26 #12 37 37 0 1.401 1.374 0.027 0.273 5.573 C22 #8 C23 #9 37 37 0 1.397 1.374 0.023 0.207 5.573 C22 #8 H22 #29 37 5 0 1.088 1.084 0.004 0.006 5.306 C23 #9 C24 #10 37 37 0 1.393 1.374 0.019 0.135 5.573 C23 #9 H23 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C24 #10 C25 #11 37 37 0 1.393 1.374 0.019 0.139 5.573 C24 #10 H24 #32 37 5 0 1.087 1.084 0.003 0.003 5.306 C25 #11 C26 #12 37 37 0 1.398 1.374 0.024 0.213 5.573 C25 #11 H25 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C26 #12 H26 #27 37 5 0 1.087 1.084 0.003 0.004 5.306 C41 #14 C42 #15 37 37 0 1.402 1.374 0.028 0.302 5.573 C41 #14 C46 #19 37 37 0 1.402 1.374 0.028 0.287 5.573 C42 #15 C43 #16 37 37 0 1.397 1.374 0.023 0.205 5.573 C42 #15 H42 #26 37 5 0 1.089 1.084 0.005 0.008 5.306 C43 #16 C44 #17 37 37 0 1.392 1.374 0.018 0.130 5.573 C43 #16 H43 #34 37 5 0 1.087 1.084 0.003 0.003 5.306 C44 #17 C45 #18 37 37 0 1.393 1.374 0.019 0.134 5.573 C44 #17 H44 #31 37 5 0 1.087 1.084 0.003 0.003 5.306 C45 #18 C46 #19 37 37 0 1.398 1.374 0.024 0.213 5.573 C45 #18 H45 #33 37 5 0 1.087 1.084 0.003 0.003 5.306 C46 #19 H46 #30 37 5 0 1.088 1.084 0.004 0.005 5.306 C50 #20 O51 #21 3 7 0 1.216 1.222 -0.006 0.036 12.950 C50 #20 O52 #22 3 6 0 1.346 1.355 -0.009 0.033 5.801 O52 #22 H52 #23 6 24 0 0.980 0.981 -0.001 0.001 7.403 TOTAL BOND STRAIN ENERGY = 3.5353 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 C5 2 6 2 0 106.182 113.339 -7.157 1.596 1.354 O1 C2 #2 C3 6 2 3 1 108.737 116.738 -8.001 1.692 1.142 O1 C2 #2 C20 6 2 2 0 127.232 121.267 5.965 0.835 1.117 C3 C2 #2 C20 3 2 2 1 124.021 111.297 12.724 1.763 0.545 C2 C3 #3 C4 2 3 2 2 105.662 112.562 -6.900 1.068 0.976 C2 C3 #3 O30 2 3 7 1 126.838 122.623 4.215 0.354 0.936 C4 C3 #3 O30 2 3 7 1 127.499 122.623 4.876 0.471 0.936 C3 C4 #4 C5 3 2 2 1 103.982 111.297 -7.315 0.672 0.545 C3 C4 #4 C41 3 2 37 2 123.974 119.758 4.216 0.328 0.868 C5 C4 #4 C41 2 2 37 1 132.034 117.508 14.526 2.486 0.598 O1 C5 #5 C4 6 2 2 0 115.422 121.267 -5.845 0.871 1.117 O1 C5 #5 C50 6 2 3 1 118.500 116.738 1.762 0.077 1.142 C4 C5 #5 C50 2 2 3 1 126.062 111.297 14.765 2.336 0.545 C2 C20 #6 C21 2 2 37 1 125.862 117.508 8.354 0.861 0.598 C2 C20 #6 H20 2 2 5 0 118.668 121.004 -2.336 0.065 0.535 C21 C20 #6 H20 37 2 5 1 115.453 117.423 -1.970 0.042 0.491 C20 C21 #7 C22 2 37 37 1 118.613 119.695 -1.082 0.018 0.712 C20 C21 #7 C26 2 37 37 1 122.647 119.695 2.952 0.133 0.712 C22 C21 #7 C26 37 37 37 0 118.677 119.977 -1.300 0.025 0.669 C21 C22 #8 C23 37 37 37 0 120.701 119.977 0.724 0.008 0.669 C21 C22 #8 H22 37 37 5 0 120.502 120.571 -0.069 0.000 0.563 C23 C22 #8 H22 37 37 5 0 118.796 120.571 -1.775 0.039 0.563 C22 C23 #9 C24 37 37 37 0 120.036 119.977 0.059 0.000 0.669 C22 C23 #9 H23 37 37 5 0 119.938 120.571 -0.633 0.005 0.563 C24 C23 #9 H23 37 37 5 0 120.026 120.571 -0.545 0.004 0.563 C23 C24 #10 C25 37 37 37 0 119.839 119.977 -0.138 0.000 0.669 C23 C24 #10 H24 37 37 5 0 120.090 120.571 -0.481 0.003 0.563 C25 C24 #10 H24 37 37 5 0 120.071 120.571 -0.500 0.003 0.563 C24 C25 #11 C26 37 37 37 0 120.131 119.977 0.154 0.000 0.669 C24 C25 #11 H25 37 37 5 0 120.002 120.571 -0.569 0.004 0.563 C26 C25 #11 H25 37 37 5 0 119.867 120.571 -0.704 0.006 0.563 C21 C26 #12 C25 37 37 37 0 120.602 119.977 0.625 0.006 0.669 C21 C26 #12 H26 37 37 5 0 120.888 120.571 0.317 0.001 0.563 C25 C26 #12 H26 37 37 5 0 118.508 120.571 -2.063 0.053 0.563 C4 C41 #14 C42 2 37 37 1 120.051 119.695 0.356 0.002 0.712 C4 C41 #14 C46 2 37 37 1 121.383 119.695 1.688 0.044 0.712 C42 C41 #14 C46 37 37 37 0 118.531 119.977 -1.446 0.031 0.669 C41 C42 #15 C43 37 37 37 0 120.763 119.977 0.786 0.009 0.669 C41 C42 #15 H42 37 37 5 0 120.629 120.571 0.058 0.000 0.563 C43 C42 #15 H42 37 37 5 0 118.607 120.571 -1.964 0.048 0.563 C42 C43 #16 C44 37 37 37 0 120.058 119.977 0.081 0.000 0.669 C42 C43 #16 H43 37 37 5 0 119.891 120.571 -0.680 0.006 0.563 C44 C43 #16 H43 37 37 5 0 120.051 120.571 -0.520 0.003 0.563 C43 C44 #17 C45 37 37 37 0 119.830 119.977 -0.147 0.000 0.669 C43 C44 #17 H44 37 37 5 0 120.084 120.571 -0.487 0.003 0.563 C45 C44 #17 H44 37 37 5 0 120.086 120.571 -0.485 0.003 0.563 C44 C45 #18 C46 37 37 37 0 120.116 119.977 0.139 0.000 0.669 C44 C45 #18 H45 37 37 5 0 120.001 120.571 -0.570 0.004 0.563 C46 C45 #18 H45 37 37 5 0 119.883 120.571 -0.688 0.006 0.563 C41 C46 #19 C45 37 37 37 0 120.694 119.977 0.717 0.007 0.669 C41 C46 #19 H46 37 37 5 0 120.855 120.571 0.284 0.001 0.563 C45 C46 #19 H46 37 37 5 0 118.451 120.571 -2.120 0.056 0.563 C5 C50 #20 O51 2 3 7 1 127.974 122.623 5.351 0.566 0.936 C5 C50 #20 O52 2 3 6 1 111.378 106.510 4.868 0.468 0.932 O51 C50 #20 O52 7 3 6 0 120.648 124.425 -3.777 0.371 1.155 C50 O52 #22 H52 3 6 24 0 104.134 111.948 -7.814 0.823 0.583 TOTAL ANGLE STRAIN ENERGY = 18.2777 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 C5 2 6 2 0 106.182 -7.157 -0.003 0.018 0.300 C5 O1 #1 C2 2 6 2 0 106.182 -7.157 0.028 -0.153 0.300 O1 C2 #2 C3 6 2 3 1 108.737 -8.001 -0.003 0.020 0.300 C3 C2 #2 O1 3 2 6 1 108.737 -8.001 0.009 -0.056 0.300 O1 C2 #2 C20 6 2 2 0 127.232 5.965 -0.003 -0.029 0.576 C20 C2 #2 O1 2 2 6 0 127.232 5.965 0.006 0.011 0.118 C3 C2 #2 C20 3 2 2 2 124.021 12.724 0.009 0.033 0.112 C20 C2 #2 C3 2 2 3 2 124.021 12.724 0.006 0.031 0.155 C2 C3 #3 C4 2 3 2 3 105.662 -6.900 0.009 -0.048 0.300 C4 C3 #3 C2 2 3 2 3 105.662 -6.900 0.020 -0.106 0.300 C2 C3 #3 O30 2 3 7 1 126.838 4.215 0.009 0.021 0.214 O30 C3 #3 C2 7 3 2 1 126.838 4.215 -0.006 -0.054 0.794 C4 C3 #3 O30 2 3 7 1 127.499 4.876 0.020 0.054 0.214 O30 C3 #3 C4 7 3 2 1 127.499 4.876 -0.006 -0.062 0.794 C3 C4 #4 C5 3 2 2 2 103.982 -7.315 0.020 -0.042 0.112 C5 C4 #4 C3 2 2 3 2 103.982 -7.315 0.013 -0.038 0.155 C3 C4 #4 C41 3 2 37 3 123.974 4.216 0.020 0.065 0.300 C41 C4 #4 C3 37 2 3 3 123.974 4.216 0.014 0.043 0.300 C5 C4 #4 C41 2 2 37 2 132.034 14.526 0.013 0.070 0.143 C41 C4 #4 C5 37 2 2 2 132.034 14.526 0.014 0.086 0.172 O1 C5 #5 C4 6 2 2 0 115.422 -5.845 0.028 -0.240 0.576 C4 C5 #5 O1 2 2 6 0 115.422 -5.845 0.013 -0.023 0.118 O1 C5 #5 C50 6 2 3 1 118.500 1.762 0.028 0.038 0.300 C50 C5 #5 O1 3 2 6 1 118.500 1.762 0.008 0.011 0.300 C4 C5 #5 C50 2 2 3 2 126.062 14.765 0.013 0.078 0.155 C50 C5 #5 C4 3 2 2 2 126.062 14.765 0.008 0.035 0.112 C2 C20 #6 C21 2 2 37 2 125.862 8.354 0.006 0.019 0.143 C21 C20 #6 C2 37 2 2 2 125.862 8.354 0.020 0.072 0.172 C2 C20 #6 H20 2 2 5 0 118.668 -2.336 0.006 -0.008 0.207 H20 C20 #6 C2 5 2 2 0 118.668 -2.336 0.006 -0.006 0.157 C21 C20 #6 H20 37 2 5 2 115.453 -1.970 0.020 -0.028 0.288 H20 C20 #6 C21 5 2 37 2 115.453 -1.970 0.006 -0.005 0.153 C20 C21 #7 C22 2 37 37 1 118.613 -1.082 0.020 -0.017 0.321 C22 C21 #7 C20 37 37 2 1 118.613 -1.082 0.028 -0.018 0.235 C20 C21 #7 C26 2 37 37 1 122.647 2.952 0.020 0.047 0.321 C26 C21 #7 C20 37 37 2 1 122.647 2.952 0.027 0.047 0.235 C22 C21 #7 C26 37 37 37 0 118.677 -1.300 0.028 0.037 -0.411 C26 C21 #7 C22 37 37 37 0 118.677 -1.300 0.027 0.036 -0.411 C21 C22 #8 C23 37 37 37 0 120.701 0.724 0.028 -0.021 -0.411 C23 C22 #8 C21 37 37 37 0 120.701 0.724 0.023 -0.017 -0.411 C21 C22 #8 H22 37 37 5 0 120.502 -0.069 0.028 -0.001 0.250 H22 C22 #8 C21 5 37 37 0 120.502 -0.069 0.004 0.000 0.279 C23 C22 #8 H22 37 37 5 0 118.796 -1.775 0.023 -0.026 0.250 H22 C22 #8 C23 5 37 37 0 118.796 -1.775 0.004 -0.005 0.279 C22 C23 #9 C24 37 37 37 0 120.036 0.059 0.023 -0.001 -0.411 C24 C23 #9 C22 37 37 37 0 120.036 0.059 0.019 -0.001 -0.411 C22 C23 #9 H23 37 37 5 0 119.938 -0.633 0.023 -0.009 0.250 H23 C23 #9 C22 5 37 37 0 119.938 -0.633 0.003 -0.001 0.279 C24 C23 #9 H23 37 37 5 0 120.026 -0.545 0.019 -0.006 0.250 H23 C23 #9 C24 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279 C23 C24 #10 C25 37 37 37 0 119.839 -0.138 0.019 0.003 -0.411 C25 C24 #10 C23 37 37 37 0 119.839 -0.138 0.019 0.003 -0.411 C23 C24 #10 H24 37 37 5 0 120.090 -0.481 0.019 -0.006 0.250 H24 C24 #10 C23 5 37 37 0 120.090 -0.481 0.003 -0.001 0.279 C25 C24 #10 H24 37 37 5 0 120.071 -0.500 0.019 -0.006 0.250 H24 C24 #10 C25 5 37 37 0 120.071 -0.500 0.003 -0.001 0.279 C24 C25 #11 C26 37 37 37 0 120.131 0.154 0.019 -0.003 -0.411 C26 C25 #11 C24 37 37 37 0 120.131 0.154 0.024 -0.004 -0.411 C24 C25 #11 H25 37 37 5 0 120.002 -0.569 0.019 -0.007 0.250 H25 C25 #11 C24 5 37 37 0 120.002 -0.569 0.003 -0.001 0.279 C26 C25 #11 H25 37 37 5 0 119.867 -0.704 0.024 -0.010 0.250 H25 C25 #11 C26 5 37 37 0 119.867 -0.704 0.003 -0.001 0.279 C21 C26 #12 C25 37 37 37 0 120.602 0.625 0.027 -0.017 -0.411 C25 C26 #12 C21 37 37 37 0 120.602 0.625 0.024 -0.015 -0.411 C21 C26 #12 H26 37 37 5 0 120.888 0.317 0.027 0.005 0.250 H26 C26 #12 C21 5 37 37 0 120.888 0.317 0.003 0.001 0.279 C25 C26 #12 H26 37 37 5 0 118.508 -2.063 0.024 -0.031 0.250 H26 C26 #12 C25 5 37 37 0 118.508 -2.063 0.003 -0.005 0.279 C4 C41 #14 C42 2 37 37 1 120.051 0.356 0.014 0.004 0.321 C42 C41 #14 C4 37 37 2 1 120.051 0.356 0.028 0.006 0.235 C4 C41 #14 C46 2 37 37 1 121.383 1.688 0.014 0.019 0.321 C46 C41 #14 C4 37 37 2 1 121.383 1.688 0.028 0.027 0.235 C42 C41 #14 C46 37 37 37 0 118.531 -1.446 0.028 0.042 -0.411 C46 C41 #14 C42 37 37 37 0 118.531 -1.446 0.028 0.041 -0.411 C41 C42 #15 C43 37 37 37 0 120.763 0.786 0.028 -0.023 -0.411 C43 C42 #15 C41 37 37 37 0 120.763 0.786 0.023 -0.019 -0.411 C41 C42 #15 H42 37 37 5 0 120.629 0.058 0.028 0.001 0.250 H42 C42 #15 C41 5 37 37 0 120.629 0.058 0.005 0.000 0.279 C43 C42 #15 H42 37 37 5 0 118.607 -1.964 0.023 -0.029 0.250 H42 C42 #15 C43 5 37 37 0 118.607 -1.964 0.005 -0.006 0.279 C42 C43 #16 C44 37 37 37 0 120.058 0.081 0.023 -0.002 -0.411 C44 C43 #16 C42 37 37 37 0 120.058 0.081 0.018 -0.002 -0.411 C42 C43 #16 H43 37 37 5 0 119.891 -0.680 0.023 -0.010 0.250 H43 C43 #16 C42 5 37 37 0 119.891 -0.680 0.003 -0.001 0.279 C44 C43 #16 H43 37 37 5 0 120.051 -0.520 0.018 -0.006 0.250 H43 C43 #16 C44 5 37 37 0 120.051 -0.520 0.003 -0.001 0.279 C43 C44 #17 C45 37 37 37 0 119.830 -0.147 0.018 0.003 -0.411 C45 C44 #17 C43 37 37 37 0 119.830 -0.147 0.019 0.003 -0.411 C43 C44 #17 H44 37 37 5 0 120.084 -0.487 0.018 -0.006 0.250 H44 C44 #17 C43 5 37 37 0 120.084 -0.487 0.003 -0.001 0.279 C45 C44 #17 H44 37 37 5 0 120.086 -0.485 0.019 -0.006 0.250 H44 C44 #17 C45 5 37 37 0 120.086 -0.485 0.003 -0.001 0.279 C44 C45 #18 C46 37 37 37 0 120.116 0.139 0.019 -0.003 -0.411 C46 C45 #18 C44 37 37 37 0 120.116 0.139 0.024 -0.003 -0.411 C44 C45 #18 H45 37 37 5 0 120.001 -0.570 0.019 -0.007 0.250 H45 C45 #18 C44 5 37 37 0 120.001 -0.570 0.003 -0.001 0.279 C46 C45 #18 H45 37 37 5 0 119.883 -0.688 0.024 -0.010 0.250 H45 C45 #18 C46 5 37 37 0 119.883 -0.688 0.003 -0.001 0.279 C41 C46 #19 C45 37 37 37 0 120.694 0.717 0.028 -0.020 -0.411 C45 C46 #19 C41 37 37 37 0 120.694 0.717 0.024 -0.017 -0.411 C41 C46 #19 H46 37 37 5 0 120.855 0.284 0.028 0.005 0.250 H46 C46 #19 C41 5 37 37 0 120.855 0.284 0.004 0.001 0.279 C45 C46 #19 H46 37 37 5 0 118.451 -2.120 0.024 -0.031 0.250 H46 C46 #19 C45 5 37 37 0 118.451 -2.120 0.004 -0.005 0.279 C5 C50 #20 O51 2 3 7 1 127.974 5.351 0.008 0.024 0.214 O51 C50 #20 C5 7 3 2 1 127.974 5.351 -0.006 -0.066 0.794 C5 C50 #20 O52 2 3 6 1 111.378 4.868 0.008 0.044 0.429 O52 C50 #20 C5 6 3 2 1 111.378 4.868 -0.009 -0.051 0.473 O51 C50 #20 O52 7 3 6 0 120.648 -3.777 -0.006 0.034 0.578 O52 C50 #20 O51 6 3 7 0 120.648 -3.777 -0.009 0.041 0.494 C50 O52 #22 H52 3 6 24 0 104.134 -7.814 -0.009 0.037 0.215 H52 O52 #22 C50 24 6 3 0 104.134 -7.814 -0.001 0.001 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2442 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C2 C3 C20 #6 6 2 3 2 0.877 0.000 0.020 O1 C2 C20 C3 #3 6 2 2 3 -1.043 0.000 0.020 C3 C2 C20 O1 #1 3 2 2 6 1.002 0.000 0.020 C2 C3 C4 O30 #13 2 3 2 7 0.189 0.000 0.130 C2 C3 O30 C4 #4 2 3 7 2 -0.227 0.000 0.130 C4 C3 O30 C2 #2 2 3 7 2 0.229 0.000 0.130 C3 C4 C5 C41 #14 3 2 2 37 0.838 0.000 0.020 C3 C4 C41 C5 #5 3 2 37 2 -0.981 0.000 0.020 C5 C4 C41 C3 #3 2 2 37 3 1.095 0.001 0.020 O1 C5 C4 C50 #20 6 2 2 3 -1.239 0.001 0.020 O1 C5 C50 C4 #4 6 2 3 2 1.273 0.001 0.020 C4 C5 C50 O1 #1 2 2 3 6 -1.384 0.001 0.020 C2 C20 C21 H20 #28 2 2 37 5 -1.409 0.001 0.017 C2 C20 H20 C21 #7 2 2 5 37 1.301 0.001 0.017 C21 C20 H20 C2 #2 37 2 5 2 -1.264 0.001 0.017 C20 C21 C22 C26 #12 2 37 37 37 -2.468 0.004 0.031 C20 C21 C26 C22 #8 2 37 37 37 2.574 0.005 0.031 C22 C21 C26 C20 #6 37 37 37 2 -2.470 0.004 0.031 C21 C22 C23 H22 #29 37 37 37 5 -0.407 0.000 0.015 C21 C22 H22 C23 #9 37 37 5 37 0.406 0.000 0.015 C23 C22 H22 C21 #7 37 37 5 37 -0.399 0.000 0.015 C22 C23 C24 H23 #24 37 37 37 5 0.078 0.000 0.015 C22 C23 H23 C24 #10 37 37 5 37 -0.078 0.000 0.015 C24 C23 H23 C22 #8 37 37 5 37 0.078 0.000 0.015 C23 C24 C25 H24 #32 37 37 37 5 0.274 0.000 0.015 C23 C24 H24 C25 #11 37 37 5 37 -0.274 0.000 0.015 C25 C24 H24 C23 #9 37 37 5 37 0.274 0.000 0.015 C24 C25 C26 H25 #25 37 37 37 5 0.236 0.000 0.015 C24 C25 H25 C26 #12 37 37 5 37 -0.236 0.000 0.015 C26 C25 H25 C24 #10 37 37 5 37 0.236 0.000 0.015 C21 C26 C25 H26 #27 37 37 37 5 -0.418 0.000 0.015 C21 C26 H26 C25 #11 37 37 5 37 0.419 0.000 0.015 C25 C26 H26 C21 #7 37 37 5 37 -0.409 0.000 0.015 C4 C41 C42 C46 #19 2 37 37 37 1.857 0.002 0.031 C4 C41 C46 C42 #15 2 37 37 37 -1.883 0.002 0.031 C42 C41 C46 C4 #4 37 37 37 2 1.829 0.002 0.031 C41 C42 C43 H42 #26 37 37 37 5 -0.359 0.000 0.015 C41 C42 H42 C43 #16 37 37 5 37 0.359 0.000 0.015 C43 C42 H42 C41 #14 37 37 5 37 -0.352 0.000 0.015 C42 C43 C44 H43 #34 37 37 37 5 -0.251 0.000 0.015 C42 C43 H43 C44 #17 37 37 5 37 0.251 0.000 0.015 C44 C43 H43 C42 #15 37 37 5 37 -0.251 0.000 0.015 C43 C44 C45 H44 #31 37 37 37 5 -0.223 0.000 0.015 C43 C44 H44 C45 #18 37 37 5 37 0.224 0.000 0.015 C45 C44 H44 C43 #16 37 37 5 37 -0.224 0.000 0.015 C44 C45 C46 H45 #33 37 37 37 5 0.000 0.000 0.015 C44 C45 H45 C46 #19 37 37 5 37 0.000 0.000 0.015 C46 C45 H45 C44 #17 37 37 5 37 0.000 0.000 0.015 C41 C46 C45 H46 #30 37 37 37 5 -0.152 0.000 0.015 C41 C46 H46 C45 #18 37 37 5 37 0.152 0.000 0.015 C45 C46 H46 C41 #14 37 37 5 37 -0.148 0.000 0.015 C5 C50 O51 O52 #22 2 3 7 6 0.000 0.000 0.127 C5 C50 O52 O51 #21 2 3 6 7 0.000 0.000 0.127 O51 C50 O52 C5 #5 7 3 6 2 0.000 0.000 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0276 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #2 C3 #3 C4 6 2 3 2 1 0.888 0.001 0.000 2.500 0.000 O1 C2 #2 C3 #3 O30 6 2 3 7 1 -178.876 0.001 0.000 2.500 0.000 O1 C2 #2 C20 #6 C21 6 2 2 37 0 -0.217 0.000 0.000 12.000 0.000 O1 C2 #2 C20 #6 H20 6 2 2 5 0 178.177 0.012 0.000 12.000 0.000 O1 C5 #5 C4 #4 C3 6 2 2 3 0 1.138 0.005 0.000 12.000 0.000 O1 C5 #5 C4 #4 C41 6 2 2 37 0 -179.991 0.000 0.000 12.000 0.000 O1 C5 #5 C50 #20 O51 6 2 3 7 1 -173.072 0.036 0.000 2.500 0.000 O1 C5 #5 C50 #20 O52 6 2 3 6 1 6.910 0.036 0.000 2.500 0.000 C2 O1 #1 C5 #5 C4 2 6 2 2 0 -0.606 0.000 0.000 3.100 0.000 C2 O1 #1 C5 #5 C50 2 6 2 3 2 177.985 0.004 0.000 3.600 0.000 C2 C3 #3 C4 #4 C5 2 3 2 2 1 -1.180 0.001 0.000 2.500 0.000 C2 C3 #3 C4 #4 C41 2 3 2 37 1 179.831 0.000 0.000 2.500 0.000 C2 C20 #6 C21 #7 C22 2 2 37 37 1 143.236 0.845 0.000 1.542 0.434 C2 C20 #6 C21 #7 C26 2 2 37 37 1 -39.696 0.741 0.000 1.542 0.434 C3 C2 #2 O1 #1 C5 3 2 6 2 2 -0.239 0.000 0.000 3.600 0.000 C3 C2 #2 C20 #6 C21 3 2 2 37 0 -178.959 0.004 0.000 12.000 0.000 C3 C2 #2 C20 #6 H20 3 2 2 5 0 -0.565 0.001 0.000 12.000 0.000 C3 C4 #4 C5 #5 C50 3 2 2 3 0 -177.329 0.026 0.000 12.000 0.000 C3 C4 #4 C41 #14 C42 3 2 37 37 1 48.841 1.134 0.000 2.000 0.000 C3 C4 #4 C41 #14 C46 3 2 37 37 1 -128.984 1.208 0.000 2.000 0.000 C4 C3 #3 C2 #2 C20 2 3 2 2 1 179.830 0.000 0.000 2.500 0.000 C4 C5 #5 C50 #20 O51 2 2 3 7 1 5.353 0.378 0.362 1.978 0.000 C4 C5 #5 C50 #20 O52 2 2 3 6 1 -174.665 0.012 -0.143 1.466 0.000 C4 C41 #14 C42 #15 C43 2 37 37 37 0 -178.895 0.003 0.000 7.000 0.000 C4 C41 #14 C42 #15 H42 2 37 37 5 0 0.688 0.001 0.000 7.000 0.000 C4 C41 #14 C46 #19 C45 2 37 37 37 0 178.977 0.002 0.000 7.000 0.000 C4 C41 #14 C46 #19 H46 2 37 37 5 0 -1.200 0.003 0.000 7.000 0.000 C5 O1 #1 C2 #2 C20 2 6 2 2 0 -179.138 0.001 0.000 3.100 0.000 C5 C4 #4 C3 #3 O30 2 2 3 7 1 178.582 0.001 0.362 1.978 0.000 C5 C4 #4 C41 #14 C42 2 2 37 37 1 -129.838 1.315 0.000 1.542 0.434 C5 C4 #4 C41 #14 C46 2 2 37 37 1 52.337 0.984 0.000 1.542 0.434 C5 C50 #20 O52 #22 H52 2 3 6 24 2 -178.990 0.002 0.256 4.519 0.258 C20 C2 #2 C3 #3 O30 2 2 3 7 1 0.066 0.362 0.362 1.978 0.000 C20 C21 #7 C22 #8 C23 2 37 37 37 0 178.561 0.004 0.000 7.000 0.000 C20 C21 #7 C22 #8 H22 2 37 37 5 0 -1.911 0.008 0.000 7.000 0.000 C20 C21 #7 C26 #12 C25 2 37 37 37 0 -178.445 0.005 0.000 7.000 0.000 C20 C21 #7 C26 #12 H26 2 37 37 5 0 1.068 0.002 0.000 7.000 0.000 C21 C22 #8 C23 #9 C24 37 37 37 37 0 -0.564 0.001 0.000 7.000 0.000 C21 C22 #8 C23 #9 H23 37 37 37 5 0 179.527 0.000 0.000 7.000 0.000 C21 C26 #12 C25 #11 C24 37 37 37 37 0 0.574 0.001 0.000 7.000 0.000 C21 C26 #12 C25 #11 H25 37 37 37 5 0 -179.699 0.000 0.000 7.000 0.000 C22 C21 #7 C20 #6 H20 37 37 2 5 1 -35.204 0.304 0.000 1.308 -0.357 C22 C21 #7 C26 #12 C25 37 37 37 37 0 -1.379 0.004 0.000 7.000 0.000 C22 C21 #7 C26 #12 H26 37 37 37 5 0 178.134 0.007 0.000 7.000 0.000 C22 C23 #9 C24 #10 C25 37 37 37 37 0 -0.269 0.000 0.000 7.000 0.000 C22 C23 #9 C24 #10 H24 37 37 37 5 0 -179.952 0.000 0.000 7.000 0.000 C23 C22 #8 C21 #7 C26 37 37 37 37 0 1.375 0.004 0.000 7.000 0.000 C23 C24 #10 C25 #11 C26 37 37 37 37 0 0.264 0.000 0.000 7.000 0.000 C23 C24 #10 C25 #11 H25 37 37 37 5 0 -179.463 0.001 0.000 7.000 0.000 C24 C23 #9 C22 #8 H22 37 37 37 5 0 179.900 0.000 0.000 7.000 0.000 C24 C25 #11 C26 #12 H26 37 37 37 5 0 -178.951 0.002 0.000 7.000 0.000 C25 C24 #10 C23 #9 H23 37 37 37 5 0 179.641 0.000 0.000 7.000 0.000 C26 C21 #7 C20 #6 H20 37 37 2 5 1 141.864 0.247 0.000 1.308 -0.357 C26 C21 #7 C22 #8 H22 37 37 37 5 0 -179.097 0.002 0.000 7.000 0.000 C26 C25 #11 C24 #10 H24 37 37 37 5 0 179.947 0.000 0.000 7.000 0.000 O30 C3 #3 C4 #4 C41 7 3 2 37 1 -0.407 0.000 0.000 2.500 0.000 C41 C4 #4 C5 #5 C50 37 2 2 3 0 1.542 0.009 0.000 12.000 0.000 C41 C42 #15 C43 #16 C44 37 37 37 37 0 0.315 0.000 0.000 7.000 0.000 C41 C42 #15 C43 #16 H43 37 37 37 5 0 -179.975 0.000 0.000 7.000 0.000 C41 C46 #19 C45 #18 C44 37 37 37 37 0 -0.541 0.001 0.000 7.000 0.000 C41 C46 #19 C45 #18 H45 37 37 37 5 0 179.440 0.001 0.000 7.000 0.000 C42 C41 #14 C46 #19 C45 37 37 37 37 0 1.120 0.003 0.000 7.000 0.000 C42 C41 #14 C46 #19 H46 37 37 37 5 0 -179.057 0.002 0.000 7.000 0.000 C42 C43 #16 C44 #17 C45 37 37 37 37 0 0.287 0.000 0.000 7.000 0.000 C42 C43 #16 C44 #17 H44 37 37 37 5 0 -179.971 0.000 0.000 7.000 0.000 C43 C42 #15 C41 #14 C46 37 37 37 37 0 -1.008 0.002 0.000 7.000 0.000 C43 C44 #17 C45 #18 C46 37 37 37 37 0 -0.175 0.000 0.000 7.000 0.000 C43 C44 #17 C45 #18 H45 37 37 37 5 0 179.844 0.000 0.000 7.000 0.000 C44 C43 #16 C42 #15 H42 37 37 37 5 0 -179.276 0.001 0.000 7.000 0.000 C44 C45 #18 C46 #19 H46 37 37 37 5 0 179.632 0.000 0.000 7.000 0.000 C45 C44 #17 C43 #16 H43 37 37 37 5 0 -179.423 0.001 0.000 7.000 0.000 C46 C41 #14 C42 #15 H42 37 37 37 5 0 178.574 0.004 0.000 7.000 0.000 C46 C45 #18 C44 #17 H44 37 37 37 5 0 -179.917 0.000 0.000 7.000 0.000 O51 C50 #20 O52 #22 H52 7 3 6 24 0 0.994 1.606 1.662 6.152 -0.058 H23 C23 #9 C22 #8 H22 5 37 37 5 0 -0.009 0.000 0.000 7.000 0.000 H23 C23 #9 C24 #10 H24 5 37 37 5 0 -0.043 0.000 0.000 7.000 0.000 H25 C25 #11 C24 #10 H24 5 37 37 5 0 0.220 0.000 0.000 7.000 0.000 H25 C25 #11 C26 #12 H26 5 37 37 5 0 0.777 0.001 0.000 7.000 0.000 H42 C42 #15 C43 #16 H43 5 37 37 5 0 0.435 0.000 0.000 7.000 0.000 H46 C46 #19 C45 #18 H45 5 37 37 5 0 -0.387 0.000 0.000 7.000 0.000 H44 C44 #17 C43 #16 H43 5 37 37 5 0 0.319 0.000 0.000 7.000 0.000 H44 C44 #17 C45 #18 H45 5 37 37 5 0 0.102 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.3448 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.153 34.791 72.211 -37.420 -18.503 8.865 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C20 #6 C4 #4 3.657 0.037 0.367 -0.330 0.168 4.193 0.068 C20 #6 C5 #5 3.525 0.144 0.563 -0.419 -1.132 4.193 0.068 C21 #7 O1 #1 3.030 0.681 1.364 -0.683 -0.352 3.936 0.063 C21 #7 C3 #3 3.872 -0.057 0.136 -0.193 0.976 4.095 0.067 C21 #7 C4 #4 4.847 -0.042 0.010 -0.052 -0.027 4.193 0.068 C21 #7 C5 #5 4.378 -0.063 0.039 -0.102 0.194 4.193 0.068 C22 #8 O1 #1 4.284 -0.051 0.021 -0.072 1.763 3.936 0.063 C22 #8 C2 #2 3.659 0.036 0.365 -0.329 -0.918 4.193 0.068 C23 #9 C20 #6 3.761 -0.013 0.263 -0.275 1.749 4.193 0.068 C24 #10 C20 #6 4.278 -0.067 0.052 -0.119 2.053 4.193 0.068 C24 #10 C21 #7 2.810 3.756 5.545 -1.789 -0.371 4.193 0.068 C25 #11 O1 #1 4.361 -0.047 0.017 -0.064 1.732 3.936 0.063 C25 #11 C2 #2 4.475 -0.059 0.029 -0.089 -1.003 4.193 0.068 C25 #11 C20 #6 3.793 -0.024 0.237 -0.261 1.734 4.193 0.068 C25 #11 C22 #8 2.785 4.094 5.987 -1.893 1.977 4.193 0.068 C26 #12 O1 #1 3.099 0.484 1.075 -0.591 2.426 3.936 0.063 C26 #12 C2 #2 3.107 1.234 2.177 -0.944 -1.078 4.193 0.068 C26 #12 C3 #3 4.554 -0.050 0.017 -0.067 -5.855 4.095 0.067 C26 #12 C5 #5 4.473 -0.059 0.029 -0.089 -1.003 4.193 0.068 C26 #12 C23 #9 2.787 4.061 5.944 -1.883 1.975 4.193 0.068 O30 #13 O1 #1 3.486 -0.076 0.088 -0.164 6.158 3.526 0.076 O30 #13 C5 #5 3.417 0.032 0.327 -0.295 -3.730 3.916 0.061 O30 #13 C20 #6 2.959 0.860 1.608 -0.748 8.418 3.916 0.061 O30 #13 C21 #7 4.427 -0.042 0.012 -0.054 -1.201 3.916 0.061 C41 #14 O1 #1 3.755 -0.057 0.114 -0.170 -0.285 3.936 0.063 C41 #14 C2 #2 3.776 -0.018 0.250 -0.268 0.168 4.193 0.068 C41 #14 O30 #13 3.056 0.541 1.149 -0.608 -1.298 3.916 0.061 C42 #15 C2 #2 4.494 -0.058 0.028 -0.086 -0.999 4.193 0.068 C42 #15 C3 #3 3.163 0.694 1.408 -0.714 -6.293 4.095 0.067 C42 #15 C5 #5 3.665 0.032 0.358 -0.326 -0.916 4.193 0.068 C42 #15 O30 #13 3.187 0.264 0.728 -0.464 8.770 3.916 0.061 C43 #16 C3 #3 4.505 -0.052 0.019 -0.072 -5.918 4.095 0.067 C43 #16 C4 #4 3.769 -0.015 0.256 -0.272 0.137 4.193 0.068 C43 #16 O30 #13 4.394 -0.044 0.014 -0.057 6.389 3.916 0.061 C44 #17 C4 #4 4.274 -0.067 0.053 -0.120 0.161 4.193 0.068 C44 #17 C41 #14 2.812 3.732 5.514 -1.782 -0.371 4.193 0.068 C45 #18 C4 #4 3.779 -0.019 0.248 -0.267 0.137 4.193 0.068 C45 #18 C5 #5 4.600 -0.054 0.020 -0.074 -0.976 4.193 0.068 C45 #18 C42 #15 2.785 4.098 5.992 -1.894 1.977 4.193 0.068 C46 #19 C2 #2 4.772 -0.045 0.013 -0.058 -0.941 4.193 0.068 C46 #19 C3 #3 3.736 -0.033 0.211 -0.243 -5.340 4.095 0.067 C46 #19 C5 #5 3.247 0.677 1.389 -0.712 -1.032 4.193 0.068 C46 #19 O30 #13 4.206 -0.052 0.024 -0.076 6.670 3.916 0.061 C46 #19 C43 #16 2.787 4.075 5.962 -1.887 1.976 4.193 0.068 C50 #20 C2 #2 3.607 0.016 0.322 -0.306 4.377 4.095 0.067 C50 #20 C3 #3 3.686 -0.045 0.180 -0.225 25.457 3.984 0.068 C50 #20 C41 #14 3.197 0.591 1.258 -0.667 1.537 4.095 0.067 C50 #20 C42 #15 4.338 -0.060 0.032 -0.092 -8.009 4.095 0.067 C50 #20 C45 #18 4.639 -0.046 0.013 -0.059 -7.495 4.095 0.067 C50 #20 C46 #19 3.417 0.171 0.605 -0.434 -10.136 4.095 0.067 O51 #21 O1 #1 3.626 -0.074 0.053 -0.127 5.924 3.526 0.076 O51 #21 C4 #4 3.021 0.641 1.294 -0.654 0.647 3.916 0.061 O51 #21 C41 #14 3.137 0.354 0.868 -0.514 -1.687 3.916 0.061 O51 #21 C42 #15 4.186 -0.053 0.026 -0.079 6.703 3.916 0.061 O51 #21 C45 #18 4.000 -0.060 0.046 -0.106 7.011 3.916 0.061 O51 #21 C46 #19 3.027 0.624 1.271 -0.646 9.228 3.916 0.061 O52 #22 O1 #1 2.640 1.364 2.416 -1.052 9.231 3.558 0.076 O52 #22 C2 #2 3.990 -0.062 0.053 -0.115 -4.868 3.936 0.063 O52 #22 C4 #4 3.618 -0.037 0.180 -0.217 0.618 3.936 0.063 O52 #22 C41 #14 4.500 -0.041 0.011 -0.052 -1.347 3.936 0.063 H52 #23 C5 #5 3.149 -0.021 0.083 -0.104 3.546 3.403 0.031 H52 #23 O51 #21 2.207 -0.006 0.067 -0.074 -31.444 2.443 0.019 H23 #24 C21 #7 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025 H23 #24 C25 #11 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H23 #24 C26 #12 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H25 #25 C21 #7 3.413 -0.006 0.092 -0.098 0.306 3.793 0.025 H25 #25 C22 #8 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H25 #25 C23 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H42 #26 C3 #3 2.963 0.115 0.321 -0.206 8.948 3.633 0.027 H42 #26 C4 #4 2.709 0.694 1.126 -0.432 -0.190 3.793 0.025 H42 #26 C5 #5 3.854 -0.024 0.020 -0.044 1.162 3.793 0.025 H42 #26 O30 #13 2.813 0.042 0.239 -0.196 -9.917 3.280 0.036 H42 #26 C44 #17 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H42 #26 C45 #18 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H42 #26 C46 #19 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H26 #27 O1 #1 2.630 0.253 0.576 -0.323 -2.851 3.325 0.035 H26 #27 C2 #2 2.927 0.258 0.522 -0.264 1.524 3.793 0.025 H26 #27 C5 #5 3.878 -0.024 0.018 -0.042 1.155 3.793 0.025 H26 #27 C20 #6 2.768 0.540 0.917 -0.377 -2.365 3.793 0.025 H26 #27 C22 #8 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H26 #27 C23 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H26 #27 C24 #10 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H26 #27 H25 #25 2.458 0.067 0.214 -0.148 2.234 2.970 0.022 H20 #28 O1 #1 3.380 -0.035 0.029 -0.063 -1.671 3.325 0.035 H20 #28 C3 #3 2.702 0.478 0.851 -0.373 7.347 3.633 0.027 H20 #28 C22 #8 2.703 0.713 1.152 -0.439 -2.036 3.793 0.025 H20 #28 C26 #12 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025 H20 #28 O30 #13 2.693 0.132 0.393 -0.261 -10.351 3.280 0.036 H22 #29 C2 #2 3.897 -0.024 0.017 -0.041 1.150 3.793 0.025 H22 #29 C20 #6 2.681 0.782 1.244 -0.462 -2.441 3.793 0.025 H22 #29 C24 #10 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H22 #29 C25 #11 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H22 #29 C26 #12 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H22 #29 H23 #24 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H22 #29 H20 #28 2.532 0.031 0.152 -0.122 2.894 2.970 0.022 H46 #30 C4 #4 2.739 0.611 1.014 -0.403 -0.188 3.793 0.025 H46 #30 C5 #5 3.112 0.091 0.268 -0.178 1.435 3.793 0.025 H46 #30 C42 #15 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H46 #30 C43 #16 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H46 #30 C44 #17 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H46 #30 C50 #20 3.072 0.050 0.214 -0.163 11.258 3.633 0.027 H46 #30 O51 #21 2.749 0.083 0.311 -0.228 -10.144 3.280 0.036 H44 #31 C41 #14 3.899 -0.024 0.017 -0.041 0.358 3.793 0.025 H44 #31 C42 #15 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H44 #31 C46 #19 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H24 #32 C21 #7 3.897 -0.024 0.017 -0.041 0.358 3.793 0.025 H24 #32 C22 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H24 #32 C26 #12 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H24 #32 H23 #24 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H24 #32 H25 #25 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H45 #33 C41 #14 3.414 -0.006 0.091 -0.098 0.306 3.793 0.025 H45 #33 C42 #15 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H45 #33 C43 #16 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H45 #33 H46 #30 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H45 #33 H44 #31 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H43 #34 C41 #14 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025 H43 #34 C45 #18 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H43 #34 C46 #19 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H43 #34 H42 #26 2.460 0.065 0.212 -0.147 2.232 2.970 0.022 H43 #34 H44 #31 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS(1,2,3-TRIAMINOGUANIDINIUM) BIS(5-AMINOTETRAZOLATE) MONO 981051411 New Structure Name/Conformational Index: DIWCOB ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CGD+ N1 #2 NGD+ N2 #3 NR N3 #4 NGD+ N4 #5 NR N5 #6 NGD+ N6 #7 NR H2 #8 HGD+ H3 #9 HNR H4 #10 HNR H5 #11 HGD+ H6 #12 HNR H7 #13 HNR H8 #14 HGD+ H9 #15 HNR H10 #16 HNR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 57 N1 #2 56 N2 #3 8 N3 #4 56 N4 #5 8 N5 #6 56 N6 #7 8 H2 #8 36 H3 #9 23 H4 #10 23 H5 #11 36 H6 #12 23 H7 #13 23 H8 #14 36 H9 #15 23 H10 #16 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N1 #2 0.333 N2 #3 0.000 N3 #4 0.333 N4 #5 0.000 N5 #6 0.333 N6 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 H7 #13 0.000 H8 #14 0.000 H9 #15 0.000 H10 #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 1.200 N1 #2 -0.702 N2 #3 -0.535 N3 #4 -0.702 N4 #5 -0.535 N5 #6 -0.702 N6 #7 -0.535 H2 #8 0.450 H3 #9 0.360 H4 #10 0.360 H5 #11 0.450 H6 #12 0.360 H7 #13 0.360 H8 #14 0.450 H9 #15 0.360 H10 #16 0.360 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 179.17218 Bond Stretching 0.78222 Angle Bending 13.02431 Out-of-Plane Bending 0.70817 Stretch-Bend 1.57639 Bond Torsion Rotatable Bonds 17.60643 Ring Bonds 0.00000 Total Torsion 17.60643 Nonbonded vdW Repulsion 13.70327 vdW Attraction -7.95209 Net vdW 5.75117 Electrostatic 139.72349 RMS gradient = 3.17E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #2 57 56 0 1.377 1.383 -0.006 0.009 4.137 C1 #1 N3 #4 57 56 0 1.377 1.383 -0.006 0.010 4.137 C1 #1 N5 #6 57 56 0 1.377 1.383 -0.006 0.009 4.137 N1 #2 N2 #3 56 8 0 1.399 1.373 0.026 0.191 3.995 N1 #2 H2 #8 56 36 0 1.020 1.017 0.003 0.003 6.490 N2 #3 H3 #9 8 23 0 1.027 1.019 0.008 0.026 6.490 N2 #3 H4 #10 8 23 0 1.027 1.019 0.008 0.030 6.490 N3 #4 N4 #5 56 8 0 1.400 1.373 0.027 0.192 3.995 N3 #4 H5 #11 56 36 0 1.020 1.017 0.003 0.003 6.490 N4 #5 H6 #12 8 23 0 1.027 1.019 0.008 0.030 6.490 N4 #5 H7 #13 8 23 0 1.027 1.019 0.008 0.026 6.490 N5 #6 N6 #7 56 8 0 1.400 1.373 0.027 0.192 3.995 N5 #6 H8 #14 56 36 0 1.019 1.017 0.002 0.003 6.490 N6 #7 H9 #15 8 23 0 1.027 1.019 0.008 0.030 6.490 N6 #7 H10 #16 8 23 0 1.027 1.019 0.008 0.027 6.490 TOTAL BOND STRAIN ENERGY = 0.7822 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 N3 56 57 56 0 119.996 120.010 -0.014 0.000 1.342 N1 C1 #1 N5 56 57 56 0 119.997 120.010 -0.013 0.000 1.342 N3 C1 #1 N5 56 57 56 0 120.000 120.010 -0.010 0.000 1.342 C1 N1 #2 N2 57 56 8 0 120.076 110.357 9.719 2.486 1.288 C1 N1 #2 H2 57 56 36 0 119.109 120.649 -1.540 0.034 0.646 N2 N1 #2 H2 8 56 36 0 119.020 111.009 8.011 1.043 0.785 N1 N2 #3 H3 56 8 23 0 109.696 105.092 4.604 0.394 0.876 N1 N2 #3 H4 56 8 23 0 109.577 105.092 4.485 0.374 0.876 H3 N2 #3 H4 23 8 23 0 106.948 105.998 0.950 0.012 0.595 C1 N3 #4 N4 57 56 8 0 120.078 110.357 9.721 2.487 1.288 C1 N3 #4 H5 57 56 36 0 119.119 120.649 -1.530 0.033 0.646 N4 N3 #4 H5 8 56 36 0 119.010 111.009 8.001 1.040 0.785 N3 N4 #5 H6 56 8 23 0 109.577 105.092 4.485 0.374 0.876 N3 N4 #5 H7 56 8 23 0 109.694 105.092 4.602 0.394 0.876 H6 N4 #5 H7 23 8 23 0 106.949 105.998 0.951 0.012 0.595 C1 N5 #6 N6 57 56 8 0 120.079 110.357 9.722 2.487 1.288 C1 N5 #6 H8 57 56 36 0 119.114 120.649 -1.535 0.034 0.646 N6 N5 #6 H8 8 56 36 0 119.012 111.009 8.003 1.041 0.785 N5 N6 #7 H9 56 8 23 0 109.579 105.092 4.487 0.374 0.876 N5 N6 #7 H10 56 8 23 0 109.693 105.092 4.601 0.393 0.876 H9 N6 #7 H10 23 8 23 0 106.943 105.998 0.945 0.012 0.595 TOTAL ANGLE STRAIN ENERGY = 13.0243 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 N3 56 57 56 0 119.996 -0.014 -0.006 0.000 0.431 N3 C1 #1 N1 56 57 56 0 119.996 -0.014 -0.006 0.000 0.431 N1 C1 #1 N5 56 57 56 0 119.997 -0.013 -0.006 0.000 0.431 N5 C1 #1 N1 56 57 56 0 119.997 -0.013 -0.006 0.000 0.431 N3 C1 #1 N5 56 57 56 0 120.000 -0.010 -0.006 0.000 0.431 N5 C1 #1 N3 56 57 56 0 120.000 -0.010 -0.006 0.000 0.431 C1 N1 #2 N2 57 56 8 0 120.076 9.719 -0.006 -0.040 0.300 N2 N1 #2 C1 8 56 57 0 120.076 9.719 0.026 0.194 0.300 C1 N1 #2 H2 57 56 36 0 119.109 -1.540 -0.006 0.001 0.068 H2 N1 #2 C1 36 56 57 0 119.109 -1.540 0.003 -0.001 0.108 N2 N1 #2 H2 8 56 36 0 119.020 8.011 0.026 0.160 0.300 H2 N1 #2 N2 36 56 8 0 119.020 8.011 0.003 0.005 0.100 N1 N2 #3 H3 56 8 23 0 109.696 4.604 0.026 0.092 0.300 H3 N2 #3 N1 23 8 56 0 109.696 4.604 0.008 0.009 0.100 N1 N2 #3 H4 56 8 23 0 109.577 4.485 0.026 0.090 0.300 H4 N2 #3 N1 23 8 56 0 109.577 4.485 0.008 0.009 0.100 H3 N2 #3 H4 23 8 23 0 106.948 0.950 0.008 0.003 0.190 H4 N2 #3 H3 23 8 23 0 106.948 0.950 0.008 0.004 0.190 C1 N3 #4 N4 57 56 8 0 120.078 9.721 -0.006 -0.042 0.300 N4 N3 #4 C1 8 56 57 0 120.078 9.721 0.027 0.195 0.300 C1 N3 #4 H5 57 56 36 0 119.119 -1.530 -0.006 0.001 0.068 H5 N3 #4 C1 36 56 57 0 119.119 -1.530 0.003 -0.001 0.108 N4 N3 #4 H5 8 56 36 0 119.010 8.001 0.027 0.160 0.300 H5 N3 #4 N4 36 56 8 0 119.010 8.001 0.003 0.005 0.100 N3 N4 #5 H6 56 8 23 0 109.577 4.485 0.027 0.090 0.300 H6 N4 #5 N3 23 8 56 0 109.577 4.485 0.008 0.009 0.100 N3 N4 #5 H7 56 8 23 0 109.694 4.602 0.027 0.092 0.300 H7 N4 #5 N3 23 8 56 0 109.694 4.602 0.008 0.009 0.100 H6 N4 #5 H7 23 8 23 0 106.949 0.951 0.008 0.004 0.190 H7 N4 #5 H6 23 8 23 0 106.949 0.951 0.008 0.003 0.190 C1 N5 #6 N6 57 56 8 0 120.079 9.722 -0.006 -0.041 0.300 N6 N5 #6 C1 8 56 57 0 120.079 9.722 0.027 0.194 0.300 C1 N5 #6 H8 57 56 36 0 119.114 -1.535 -0.006 0.001 0.068 H8 N5 #6 C1 36 56 57 0 119.114 -1.535 0.002 -0.001 0.108 N6 N5 #6 H8 8 56 36 0 119.012 8.003 0.027 0.160 0.300 H8 N5 #6 N6 36 56 8 0 119.012 8.003 0.002 0.005 0.100 N5 N6 #7 H9 56 8 23 0 109.579 4.487 0.027 0.090 0.300 H9 N6 #7 N5 23 8 56 0 109.579 4.487 0.008 0.009 0.100 N5 N6 #7 H10 56 8 23 0 109.693 4.601 0.027 0.092 0.300 H10 N6 #7 N5 23 8 56 0 109.693 4.601 0.008 0.009 0.100 H9 N6 #7 H10 23 8 23 0 106.943 0.945 0.008 0.004 0.190 H10 N6 #7 H9 23 8 23 0 106.943 0.945 0.008 0.003 0.190 TOTAL STRETCH-BEND STRAIN ENERGY = 1.5764 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N3 N5 #6 56 57 56 56 -0.856 0.003 0.158 N1 C1 N5 N3 #4 56 57 56 56 0.856 0.003 0.158 N3 C1 N5 N1 #2 56 57 56 56 -0.856 0.003 0.158 C1 N1 N2 H2 #8 57 56 8 36 13.415 0.079 0.020 C1 N1 H2 N2 #3 57 56 36 8 -13.285 0.077 0.020 N2 N1 H2 C1 #1 8 56 36 57 13.273 0.077 0.020 N1 N2 H3 H4 #10 56 8 23 23 -56.989 0.000 0.000 N1 N2 H4 H3 #9 56 8 23 23 56.924 0.000 0.000 H3 N2 H4 N1 #2 23 8 23 56 -55.624 0.000 0.000 C1 N3 N4 H5 #11 57 56 8 36 13.410 0.079 0.020 C1 N3 H5 N4 #5 57 56 36 8 -13.281 0.077 0.020 N4 N3 H5 C1 #1 8 56 36 57 13.266 0.077 0.020 N3 N4 H6 H7 #13 56 8 23 23 56.926 0.000 0.000 N3 N4 H7 H6 #12 56 8 23 23 -56.990 0.000 0.000 H6 N4 H7 N3 #4 23 8 23 56 55.627 0.000 0.000 C1 N5 N6 H8 #14 57 56 8 36 13.420 0.079 0.020 C1 N5 H8 N6 #7 57 56 36 8 -13.290 0.077 0.020 N6 N5 H8 C1 #1 8 56 36 57 13.277 0.077 0.020 N5 N6 H9 H10 #16 56 8 23 23 56.931 0.000 0.000 N5 N6 H10 H9 #15 56 8 23 23 -56.994 0.000 0.000 H9 N6 H10 N5 #6 23 8 23 56 55.628 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7082 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #2 N2 #3 H3 57 56 8 23 0 61.629 2.787 0.000 3.600 0.000 C1 N1 #2 N2 #3 H4 57 56 8 23 0 178.754 0.002 0.000 3.600 0.000 C1 N3 #4 N4 #5 H6 57 56 8 23 0 178.755 0.002 0.000 3.600 0.000 C1 N3 #4 N4 #5 H7 57 56 8 23 0 61.632 2.787 0.000 3.600 0.000 C1 N5 #6 N6 #7 H9 57 56 8 23 0 178.755 0.002 0.000 3.600 0.000 C1 N5 #6 N6 #7 H10 57 56 8 23 0 61.638 2.788 0.000 3.600 0.000 N1 C1 #1 N3 #4 N4 56 57 56 8 0 -179.040 0.002 0.000 6.000 0.000 N1 C1 #1 N3 #4 H5 56 57 56 36 0 16.355 0.460 0.000 4.688 0.107 N1 C1 #1 N5 #6 N6 56 57 56 8 0 1.944 0.007 0.000 6.000 0.000 N1 C1 #1 N5 #6 H8 56 57 56 36 0 -162.650 0.438 0.000 4.688 0.107 N2 N1 #2 C1 #1 N3 8 56 57 56 0 1.951 0.007 0.000 6.000 0.000 N2 N1 #2 C1 #1 N5 8 56 57 56 0 -179.037 0.002 0.000 6.000 0.000 N3 C1 #1 N1 #2 H2 56 57 56 36 0 -162.649 0.438 0.000 4.688 0.107 N3 C1 #1 N5 #6 N6 56 57 56 8 0 -179.044 0.002 0.000 6.000 0.000 N3 C1 #1 N5 #6 H8 56 57 56 36 0 16.362 0.461 0.000 4.688 0.107 N4 N3 #4 C1 #1 N5 8 56 57 56 0 1.949 0.007 0.000 6.000 0.000 N5 C1 #1 N1 #2 H2 56 57 56 36 0 16.362 0.461 0.000 4.688 0.107 N5 C1 #1 N3 #4 H5 56 57 56 36 0 -162.657 0.437 0.000 4.688 0.107 H2 N1 #2 N2 #3 H3 36 56 8 23 0 -133.756 1.878 0.000 3.600 0.000 H2 N1 #2 N2 #3 H4 36 56 8 23 0 -16.632 0.295 0.000 3.600 0.000 H5 N3 #4 N4 #5 H6 36 56 8 23 0 -16.623 0.295 0.000 3.600 0.000 H5 N3 #4 N4 #5 H7 36 56 8 23 0 -133.746 1.879 0.000 3.600 0.000 H8 N5 #6 N6 #7 H9 36 56 8 23 0 -16.635 0.295 0.000 3.600 0.000 H8 N5 #6 N6 #7 H10 36 56 8 23 0 -133.752 1.878 0.000 3.600 0.000 TOTAL TORSION STRAIN ENERGY = 17.6064 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 163.081 5.751 13.703 -7.952 139.723 17.606 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #4 N2 #3 2.768 1.946 3.162 -1.215 33.180 3.872 0.069 N4 #5 N1 #2 3.666 -0.060 0.139 -0.198 25.161 3.872 0.069 N4 #5 N2 #3 4.167 -0.069 0.047 -0.116 22.540 4.028 0.072 N5 #6 N2 #3 3.666 -0.060 0.139 -0.198 25.161 3.872 0.069 N5 #6 N4 #5 2.768 1.946 3.161 -1.215 33.179 3.872 0.069 N6 #7 N1 #2 2.768 1.946 3.161 -1.215 33.179 3.872 0.069 N6 #7 N2 #3 4.167 -0.069 0.047 -0.116 22.540 4.028 0.072 N6 #7 N3 #4 3.666 -0.060 0.139 -0.198 25.162 3.872 0.069 N6 #7 N4 #5 4.167 -0.069 0.047 -0.116 22.540 4.028 0.072 H2 #8 N3 #4 3.288 -0.034 0.020 -0.054 -23.561 3.146 0.036 H2 #8 N5 #6 2.596 0.118 0.369 -0.251 -29.715 3.146 0.036 H2 #8 N6 #7 2.443 -0.010 0.048 -0.058 -32.072 2.657 0.017 H3 #9 C1 #1 2.682 0.111 0.345 -0.234 39.382 3.252 0.033 H3 #9 N3 #4 2.750 0.017 0.190 -0.173 -29.956 3.146 0.036 H4 #10 C1 #1 3.254 -0.033 0.033 -0.067 32.565 3.252 0.033 H4 #10 H2 #8 2.256 0.020 0.132 -0.113 17.500 2.614 0.022 H5 #11 N1 #2 2.597 0.118 0.369 -0.251 -29.714 3.146 0.036 H5 #11 N2 #3 2.443 -0.010 0.048 -0.058 -32.072 2.657 0.017 H5 #11 N5 #6 3.288 -0.034 0.020 -0.054 -23.560 3.146 0.036 H5 #11 H3 #9 2.381 -0.010 0.069 -0.079 22.131 2.614 0.022 H6 #12 C1 #1 3.254 -0.033 0.033 -0.067 32.565 3.252 0.033 H6 #12 H5 #11 2.255 0.020 0.132 -0.113 17.500 2.614 0.022 H7 #13 C1 #1 2.682 0.111 0.345 -0.234 39.382 3.252 0.033 H7 #13 N5 #6 2.750 0.017 0.190 -0.173 -29.955 3.146 0.036 H8 #14 N1 #2 3.288 -0.034 0.020 -0.054 -23.561 3.146 0.036 H8 #14 N3 #4 2.596 0.118 0.369 -0.251 -29.715 3.146 0.036 H8 #14 N4 #5 2.443 -0.010 0.048 -0.058 -32.072 2.657 0.017 H8 #14 H7 #13 2.381 -0.010 0.069 -0.079 22.130 2.614 0.022 H9 #15 C1 #1 3.254 -0.033 0.033 -0.067 32.565 3.252 0.033 H9 #15 H8 #14 2.255 0.020 0.132 -0.113 17.500 2.614 0.022 H10 #16 C1 #1 2.682 0.111 0.345 -0.234 39.381 3.252 0.033 H10 #16 N1 #2 2.750 0.017 0.190 -0.173 -29.954 3.146 0.036 H10 #16 H2 #8 2.381 -0.010 0.069 -0.079 22.130 2.614 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-6-,N-6--DIMETHYL-ADENINIUM PICRATE 981051411 New Structure Name/Conformational Index: DIXJEZ RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C2 #2 CB N3 #3 NPD+ C4 #4 C5A C5 #5 C5B C6 #6 CB N6 #7 NC=N N7 #8 N5B C8 #9 C5A N9 #10 NPYL C10 #11 CR C11 #12 CR H2 #13 HC H3 #14 HPD+ H8 #15 HC H9 #16 HPYL H101 #17 HC H102 #18 HC H103 #19 HC H111 #20 HC H112 #21 HC H113 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C2 #2 37 N3 #3 58 C4 #4 63 C5 #5 64 C6 #6 37 N6 #7 40 N7 #8 66 C8 #9 63 N9 #10 39 C10 #11 1 C11 #12 1 H2 #13 5 H3 #14 36 H8 #15 5 H9 #16 23 H101 #17 5 H102 #18 5 H103 #19 5 H111 #20 5 H112 #21 5 H113 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 N3 #3 1.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N6 #7 0.000 N7 #8 0.000 C8 #9 0.000 N9 #10 0.000 C10 #11 0.000 C11 #12 0.000 H2 #13 0.000 H3 #14 0.000 H8 #15 0.000 H9 #16 0.000 H101 #17 0.000 H102 #18 0.000 H103 #19 0.000 H111 #20 0.000 H112 #21 0.000 H113 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C2 #2 0.521 N3 #3 -0.126 C4 #4 0.156 C5 #5 0.227 C6 #6 0.410 N6 #7 -0.838 N7 #8 -0.565 C8 #9 0.037 N9 #10 0.033 C10 #11 0.369 C11 #12 0.369 H2 #13 0.150 H3 #14 0.457 H8 #15 0.150 H9 #16 0.270 H101 #17 0.000 H102 #18 0.000 H103 #19 0.000 H111 #20 0.000 H112 #21 0.000 H113 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 25.43317 Bond Stretching 1.92955 Angle Bending 8.27405 Out-of-Plane Bending -0.26727 Stretch-Bend -0.21011 Bond Torsion Rotatable Bonds 1.93396 Ring Bonds 0.04735 Total Torsion 1.98131 Nonbonded vdW Repulsion 39.82666 vdW Attraction -19.88375 Net vdW 19.94291 Electrostatic -6.21728 RMS gradient = 3.92E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 38 37 0 1.345 1.333 0.012 0.056 5.737 N1 #1 C6 #6 38 37 0 1.376 1.333 0.043 0.692 5.737 C2 #2 N3 #3 37 58 0 1.329 1.326 0.003 0.006 7.432 C2 #2 H2 #13 37 5 0 1.086 1.084 0.002 0.002 5.306 N3 #3 C4 #4 58 63 0 1.351 1.346 0.005 0.012 6.794 N3 #3 H3 #14 58 36 0 1.016 1.019 -0.003 0.006 6.610 C4 #4 C5 #5 63 64 0 1.386 1.377 0.009 0.037 7.118 C4 #4 N9 #10 63 39 0 1.368 1.364 0.004 0.006 6.301 C5 #5 C6 #6 64 37 0 1.426 1.379 0.047 0.898 6.161 C5 #5 N7 #8 64 66 0 1.380 1.369 0.011 0.037 4.456 C6 #6 N6 #7 37 40 0 1.392 1.398 -0.006 0.018 6.168 N6 #7 C10 #11 40 1 0 1.459 1.446 0.013 0.059 4.922 N6 #7 C11 #12 40 1 0 1.460 1.446 0.014 0.066 4.922 N7 #8 C8 #9 66 63 0 1.314 1.313 0.001 0.000 8.326 C8 #9 N9 #10 63 39 0 1.369 1.364 0.005 0.012 6.301 C8 #9 H8 #15 63 5 0 1.085 1.080 0.005 0.009 5.531 N9 #10 H9 #16 39 23 0 1.012 1.012 0.000 0.000 7.112 C10 #11 H101 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #11 H102 #18 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #11 H103 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #12 H111 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #12 H112 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #12 H113 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.9296 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 120.772 115.406 5.366 0.659 1.085 N1 C2 #2 N3 38 37 58 0 125.426 128.362 -2.936 0.189 0.979 N1 C2 #2 H2 38 37 5 0 117.164 115.588 1.576 0.037 0.693 N3 C2 #2 H2 58 37 5 0 117.410 113.316 4.094 0.249 0.699 C2 N3 #3 C4 37 58 63 0 115.394 116.989 -1.595 0.061 1.087 C2 N3 #3 H3 37 58 36 0 121.199 118.713 2.486 0.087 0.650 C4 N3 #3 H3 63 58 36 0 123.407 118.000 5.407 0.401 0.650 N3 C4 #4 C5 58 63 64 0 123.877 122.522 1.355 0.038 0.965 N3 C4 #4 N9 58 63 39 0 129.588 123.231 6.357 0.882 1.042 C5 C4 #4 N9 64 63 39 0 106.535 107.255 -0.720 0.009 0.813 C4 C5 #5 C6 63 64 37 0 118.442 117.966 0.476 0.004 0.906 C4 C5 #5 N7 63 64 66 0 108.750 111.621 -2.871 0.191 1.038 C6 C5 #5 N7 37 64 66 0 132.809 130.337 2.472 0.111 0.845 N1 C6 #6 C5 38 37 64 0 116.085 116.605 -0.520 0.006 1.070 N1 C6 #6 N6 38 37 40 0 118.453 123.755 -5.302 0.654 1.024 C5 C6 #6 N6 64 37 40 0 125.437 123.541 1.896 0.072 0.931 C6 N6 #7 C10 37 40 1 0 116.456 107.349 9.107 1.422 0.835 C6 N6 #7 C11 37 40 1 0 118.495 107.349 11.146 2.097 0.835 C10 N6 #7 C11 1 40 1 0 116.561 113.703 2.858 0.187 1.064 C5 N7 #8 C8 64 66 63 0 106.398 103.779 2.619 0.178 1.206 N7 C8 #9 N9 66 63 39 0 111.538 110.865 0.673 0.010 1.012 N7 C8 #9 H8 66 63 5 0 125.714 125.134 0.580 0.005 0.643 N9 C8 #9 H8 39 63 5 0 122.749 121.127 1.622 0.035 0.617 C4 N9 #10 C8 63 39 63 0 106.779 109.599 -2.820 0.205 1.152 C4 N9 #10 H9 63 39 23 0 128.553 127.770 0.783 0.007 0.551 C8 N9 #10 H9 63 39 23 0 124.668 127.770 -3.102 0.119 0.551 N6 C10 #11 H101 40 1 5 0 110.921 109.870 1.051 0.017 0.719 N6 C10 #11 H102 40 1 5 0 110.767 109.870 0.897 0.013 0.719 N6 C10 #11 H103 40 1 5 0 111.577 109.870 1.707 0.045 0.719 H101 C10 #11 H102 5 1 5 0 107.911 108.836 -0.925 0.010 0.516 H101 C10 #11 H103 5 1 5 0 109.171 108.836 0.335 0.001 0.516 H102 C10 #11 H103 5 1 5 0 106.322 108.836 -2.514 0.073 0.516 N6 C11 #12 H111 40 1 5 0 111.308 109.870 1.438 0.032 0.719 N6 C11 #12 H112 40 1 5 0 111.147 109.870 1.277 0.025 0.719 N6 C11 #12 H113 40 1 5 0 110.773 109.870 0.903 0.013 0.719 H111 C11 #12 H112 5 1 5 0 109.914 108.836 1.078 0.013 0.516 H111 C11 #12 H113 5 1 5 0 107.509 108.836 -1.327 0.020 0.516 H112 C11 #12 H113 5 1 5 0 105.993 108.836 -2.843 0.093 0.516 TOTAL ANGLE STRAIN ENERGY = 8.2740 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 120.772 5.366 0.012 -0.055 -0.342 C6 N1 #1 C2 37 38 37 0 120.772 5.366 0.043 -0.197 -0.342 N1 C2 #2 N3 38 37 58 0 125.426 -2.936 0.012 -0.026 0.300 N3 C2 #2 N1 58 37 38 0 125.426 -2.936 0.003 -0.007 0.300 N1 C2 #2 H2 38 37 5 0 117.164 1.576 0.012 0.018 0.389 H2 C2 #2 N1 5 37 38 0 117.164 1.576 0.002 0.002 0.267 N3 C2 #2 H2 58 37 5 0 117.410 4.094 0.003 0.010 0.300 H2 C2 #2 N3 5 37 58 0 117.410 4.094 0.002 0.002 0.100 C2 N3 #3 C4 37 58 63 0 115.394 -1.595 0.003 -0.004 0.300 C4 N3 #3 C2 63 58 37 0 115.394 -1.595 0.005 -0.006 0.300 C2 N3 #3 H3 37 58 36 0 121.199 2.486 0.003 0.006 0.300 H3 N3 #3 C2 36 58 37 0 121.199 2.486 -0.003 -0.002 0.100 C4 N3 #3 H3 63 58 36 0 123.407 5.407 0.005 0.020 0.300 H3 N3 #3 C4 36 58 63 0 123.407 5.407 -0.003 -0.005 0.100 N3 C4 #4 C5 58 63 64 0 123.877 1.355 0.005 0.005 0.300 C5 C4 #4 N3 64 63 58 0 123.877 1.355 0.009 0.009 0.300 N3 C4 #4 N9 58 63 39 0 129.588 6.357 0.005 0.023 0.300 N9 C4 #4 N3 39 63 58 0 129.588 6.357 0.004 0.018 0.300 C5 C4 #4 N9 64 63 39 0 106.535 -0.720 0.009 -0.006 0.409 N9 C4 #4 C5 39 63 64 0 106.535 -0.720 0.004 -0.003 0.422 C4 C5 #5 C6 63 64 37 0 118.442 0.476 0.009 0.003 0.299 C6 C5 #5 C4 37 64 63 0 118.442 0.476 0.047 0.003 0.059 C4 C5 #5 N7 63 64 66 0 108.750 -2.871 0.009 -0.011 0.171 N7 C5 #5 C4 66 64 63 0 108.750 -2.871 0.011 -0.006 0.078 C6 C5 #5 N7 37 64 66 0 132.809 2.472 0.047 0.088 0.300 N7 C5 #5 C6 66 64 37 0 132.809 2.472 0.011 0.020 0.300 N1 C6 #6 C5 38 37 64 0 116.085 -0.520 0.043 -0.017 0.300 C5 C6 #6 N1 64 37 38 0 116.085 -0.520 0.047 -0.018 0.300 N1 C6 #6 N6 38 37 40 0 118.453 -5.302 0.043 -0.171 0.300 N6 C6 #6 N1 40 37 38 0 118.453 -5.302 -0.006 0.025 0.300 C5 C6 #6 N6 64 37 40 0 125.437 1.896 0.047 0.067 0.300 N6 C6 #6 C5 40 37 64 0 125.437 1.896 -0.006 -0.009 0.300 C6 N6 #7 C10 37 40 1 0 116.456 9.107 -0.006 -0.086 0.590 C10 N6 #7 C6 1 40 37 0 116.456 9.107 0.013 0.046 0.153 C6 N6 #7 C11 37 40 1 0 118.495 11.146 -0.006 -0.105 0.590 C11 N6 #7 C6 1 40 37 0 118.495 11.146 0.014 0.059 0.153 C10 N6 #7 C11 1 40 1 0 116.561 2.858 0.013 0.028 0.300 C11 N6 #7 C10 1 40 1 0 116.561 2.858 0.014 0.030 0.300 C5 N7 #8 C8 64 66 63 0 106.398 2.619 0.011 -0.012 -0.173 C8 N7 #8 C5 63 66 64 0 106.398 2.619 0.001 0.001 0.213 N7 C8 #9 N9 66 63 39 0 111.538 0.673 0.001 0.001 0.525 N9 C8 #9 N7 39 63 66 0 111.538 0.673 0.005 0.004 0.436 N7 C8 #9 H8 66 63 5 0 125.714 0.580 0.001 0.001 0.464 H8 C8 #9 N7 5 63 66 0 125.714 0.580 0.005 0.001 0.110 N9 C8 #9 H8 39 63 5 0 122.749 1.622 0.005 0.014 0.654 H8 C8 #9 N9 5 63 39 0 122.749 1.622 0.005 0.000 0.009 C4 N9 #10 C8 63 39 63 0 106.779 -2.820 0.004 -0.012 0.469 C8 N9 #10 C4 63 39 63 0 106.779 -2.820 0.005 -0.017 0.469 C4 N9 #10 H9 63 39 23 0 128.553 0.783 0.004 0.003 0.422 H9 N9 #10 C4 23 39 63 0 128.553 0.783 0.000 0.000 -0.131 C8 N9 #10 H9 63 39 23 0 124.668 -3.102 0.005 -0.017 0.422 H9 N9 #10 C8 23 39 63 0 124.668 -3.102 0.000 0.000 -0.131 N6 C10 #11 H101 40 1 5 0 110.921 1.051 0.013 0.012 0.335 H101 C10 #11 N6 5 1 40 0 110.921 1.051 0.003 0.000 0.023 N6 C10 #11 H102 40 1 5 0 110.767 0.897 0.013 0.010 0.335 H102 C10 #11 N6 5 1 40 0 110.767 0.897 0.003 0.000 0.023 N6 C10 #11 H103 40 1 5 0 111.577 1.707 0.013 0.019 0.335 H103 C10 #11 N6 5 1 40 0 111.577 1.707 0.003 0.000 0.023 H101 C10 #11 H102 5 1 5 0 107.911 -0.925 0.003 -0.001 0.115 H102 C10 #11 H101 5 1 5 0 107.911 -0.925 0.003 -0.001 0.115 H101 C10 #11 H103 5 1 5 0 109.171 0.335 0.003 0.000 0.115 H103 C10 #11 H101 5 1 5 0 109.171 0.335 0.003 0.000 0.115 H102 C10 #11 H103 5 1 5 0 106.322 -2.514 0.003 -0.002 0.115 H103 C10 #11 H102 5 1 5 0 106.322 -2.514 0.003 -0.002 0.115 N6 C11 #12 H111 40 1 5 0 111.308 1.438 0.014 0.017 0.335 H111 C11 #12 N6 5 1 40 0 111.308 1.438 0.002 0.000 0.023 N6 C11 #12 H112 40 1 5 0 111.147 1.277 0.014 0.015 0.335 H112 C11 #12 N6 5 1 40 0 111.147 1.277 0.002 0.000 0.023 N6 C11 #12 H113 40 1 5 0 110.773 0.903 0.014 0.010 0.335 H113 C11 #12 N6 5 1 40 0 110.773 0.903 0.003 0.000 0.023 H111 C11 #12 H112 5 1 5 0 109.914 1.078 0.002 0.001 0.115 H112 C11 #12 H111 5 1 5 0 109.914 1.078 0.002 0.001 0.115 H111 C11 #12 H113 5 1 5 0 107.509 -1.327 0.002 -0.001 0.115 H113 C11 #12 H111 5 1 5 0 107.509 -1.327 0.003 -0.001 0.115 H112 C11 #12 H113 5 1 5 0 105.993 -2.843 0.002 -0.001 0.115 H113 C11 #12 H112 5 1 5 0 105.993 -2.843 0.003 -0.003 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2101 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 N3 H2 #13 38 37 58 5 -0.075 0.000 0.035 N1 C2 H2 N3 #3 38 37 5 58 0.069 0.000 0.035 N3 C2 H2 N1 #1 58 37 5 38 -0.069 0.000 0.035 C2 N3 C4 H3 #14 37 58 63 36 0.000 0.000 0.025 C2 N3 H3 C4 #4 37 58 36 63 0.000 0.000 0.025 C4 N3 H3 C2 #2 63 58 36 37 0.000 0.000 0.025 N3 C4 C5 N9 #10 58 63 64 39 -0.166 0.000 0.050 N3 C4 N9 C5 #5 58 63 39 64 0.179 0.000 0.050 C5 C4 N9 N3 #3 64 63 39 58 -0.144 0.000 0.050 C4 C5 C6 N7 #8 63 64 37 66 0.083 0.000 0.040 C4 C5 N7 C6 #6 63 64 66 37 -0.077 0.000 0.040 C6 C5 N7 C4 #4 37 64 66 63 0.099 0.000 0.040 N1 C6 C5 N6 #7 38 37 64 40 1.525 0.002 0.035 N1 C6 N6 C5 #5 38 37 40 64 -1.558 0.002 0.035 C5 C6 N6 N1 #1 64 37 40 38 1.681 0.002 0.035 C6 N6 C10 C11 #12 37 40 1 1 28.618 -0.090 -0.005 C6 N6 C11 C10 #11 37 40 1 1 -29.204 -0.093 -0.005 C10 N6 C11 C6 #6 1 40 1 37 28.647 -0.090 -0.005 N7 C8 N9 H8 #15 66 63 39 5 0.000 0.000 0.068 N7 C8 H8 N9 #10 66 63 5 39 0.000 0.000 0.068 N9 C8 H8 N7 #8 39 63 5 66 0.000 0.000 0.068 C4 N9 C8 H9 #16 63 39 63 23 0.000 0.000 -0.014 C4 N9 H9 C8 #9 63 39 23 63 0.061 0.000 -0.014 C8 N9 H9 C4 #4 63 39 23 63 -0.058 0.000 -0.014 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2673 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C4 38 37 58 63 0 -0.153 0.000 0.000 6.000 0.000 N1 C2 #2 N3 #3 H3 38 37 58 36 0 179.810 0.000 0.000 6.000 0.000 N1 C6 #6 C5 #5 C4 38 37 64 63 0 -0.625 0.001 0.000 7.000 0.000 N1 C6 #6 C5 #5 N7 38 37 64 66 0 179.261 0.001 0.000 7.000 0.000 N1 C6 #6 N6 #7 C10 38 37 40 1 0 -19.467 0.444 0.000 4.000 0.000 N1 C6 #6 N6 #7 C11 38 37 40 1 0 -166.443 0.220 0.000 4.000 0.000 C2 N1 #1 C6 #6 C5 37 38 37 64 0 0.785 0.001 0.000 7.000 0.000 C2 N1 #1 C6 #6 N6 37 38 37 40 0 -177.480 0.014 0.000 7.000 0.000 C2 N3 #3 C4 #4 C5 37 58 63 64 0 0.307 0.000 0.000 6.000 0.000 C2 N3 #3 C4 #4 N9 37 58 63 39 0 -179.908 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 C6 58 37 38 37 0 -0.417 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 C6 58 63 64 37 0 0.089 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 N7 58 63 64 66 0 -179.824 0.000 0.000 7.000 0.000 N3 C4 #4 N9 #10 C8 58 63 39 63 0 179.960 0.000 0.000 4.000 0.000 N3 C4 #4 N9 #10 H9 58 63 39 23 0 -0.103 0.000 0.000 4.000 0.000 C4 N3 #3 C2 #2 H2 63 58 37 5 0 179.931 0.000 0.000 6.000 0.000 C4 C5 #5 C6 #6 N6 63 64 37 40 0 177.503 0.013 0.000 7.000 0.000 C4 C5 #5 N7 #8 C8 63 64 66 63 0 -0.337 0.000 0.000 7.000 0.000 C4 N9 #10 C8 #9 N7 63 39 63 66 0 0.020 0.000 0.000 4.000 0.000 C4 N9 #10 C8 #9 H8 63 39 63 5 0 179.998 0.000 0.000 4.000 0.000 C5 C4 #4 N3 #3 H3 64 63 58 36 0 -179.655 0.000 0.000 6.000 0.000 C5 C4 #4 N9 #10 C8 64 63 39 63 0 -0.227 0.000 0.000 4.000 0.000 C5 C4 #4 N9 #10 H9 64 63 39 23 0 179.710 0.000 0.000 4.000 0.000 C5 C6 #6 N6 #7 C10 64 37 40 1 0 162.445 0.364 0.000 4.000 0.000 C5 C6 #6 N6 #7 C11 64 37 40 1 0 15.469 0.285 0.000 4.000 0.000 C5 N7 #8 C8 #9 N9 64 66 63 39 0 0.196 0.000 0.000 7.000 0.000 C5 N7 #8 C8 #9 H8 64 66 63 5 0 -179.781 0.000 0.000 7.000 0.000 C6 N1 #1 C2 #2 H2 37 38 37 5 0 179.499 0.001 0.000 7.000 0.000 C6 C5 #5 C4 #4 N9 37 64 63 39 0 -179.738 0.000 0.000 7.000 0.000 C6 C5 #5 N7 #8 C8 37 64 66 63 0 179.768 0.000 0.000 7.000 0.000 C6 N6 #7 C10 #11 H101 37 40 1 5 0 -65.583 0.007 0.000 0.000 0.329 C6 N6 #7 C10 #11 H102 37 40 1 5 0 174.610 0.007 0.000 0.000 0.329 C6 N6 #7 C10 #11 H103 37 40 1 5 0 56.370 0.003 0.000 0.000 0.329 C6 N6 #7 C11 #12 H111 37 40 1 5 0 58.635 0.000 0.000 0.000 0.329 C6 N6 #7 C11 #12 H112 37 40 1 5 0 -64.245 0.004 0.000 0.000 0.329 C6 N6 #7 C11 #12 H113 37 40 1 5 0 178.194 0.001 0.000 0.000 0.329 N6 C6 #6 C5 #5 N7 40 37 64 66 0 -2.610 0.015 0.000 7.000 0.000 N7 C5 #5 C4 #4 N9 66 64 63 39 0 0.350 0.000 0.000 7.000 0.000 N7 C8 #9 N9 #10 H9 66 63 39 23 0 -179.920 0.000 0.000 4.000 0.000 N9 C4 #4 N3 #3 H3 39 63 58 36 0 0.129 0.000 0.000 6.000 0.000 C10 N6 #7 C11 #12 H111 1 40 1 5 0 -88.307 0.114 0.000 0.000 0.250 C10 N6 #7 C11 #12 H112 1 40 1 5 0 148.813 0.133 0.000 0.000 0.250 C10 N6 #7 C11 #12 H113 1 40 1 5 0 31.252 0.117 0.000 0.000 0.250 C11 N6 #7 C10 #11 H101 1 40 1 5 0 82.040 0.074 0.000 0.000 0.250 C11 N6 #7 C10 #11 H102 1 40 1 5 0 -37.766 0.076 0.000 0.000 0.250 C11 N6 #7 C10 #11 H103 1 40 1 5 0 -156.006 0.086 0.000 0.000 0.250 H2 C2 #2 N3 #3 H3 5 37 58 36 0 -0.105 0.000 0.000 6.000 0.000 H8 C8 #9 N9 #10 H9 5 63 39 23 0 0.058 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.9813 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 15.660 19.943 39.827 -19.884 -6.217 1.934 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.691 3.444 5.114 -1.670 -8.811 3.995 0.065 C5 #5 C2 #2 2.694 5.587 7.924 -2.337 10.745 4.193 0.068 C6 #6 N3 #3 2.821 1.954 3.132 -1.178 -4.481 3.975 0.064 N6 #7 C2 #2 3.618 -0.005 0.280 -0.285 -29.649 4.055 0.068 N6 #7 N3 #3 4.209 -0.053 0.018 -0.072 8.234 3.791 0.071 N6 #7 C4 #4 3.728 -0.040 0.195 -0.235 -8.641 4.055 0.068 N7 #8 N1 #1 3.724 -0.071 0.062 -0.133 23.131 3.680 0.072 N7 #8 C2 #2 4.046 -0.061 0.047 -0.108 -23.876 3.955 0.063 N7 #8 N3 #3 3.545 -0.070 0.105 -0.175 4.935 3.650 0.072 N7 #8 N6 #7 3.173 0.141 0.570 -0.429 36.610 3.767 0.070 C8 #9 N1 #1 4.467 -0.048 0.015 -0.063 -1.664 3.995 0.065 C8 #9 C2 #2 4.406 -0.062 0.036 -0.098 1.417 4.193 0.068 C8 #9 N3 #3 3.524 0.005 0.287 -0.282 -0.321 3.975 0.064 C8 #9 C6 #6 3.566 0.104 0.492 -0.389 1.031 4.193 0.068 C8 #9 N6 #7 4.404 -0.056 0.023 -0.079 -2.281 4.055 0.068 N9 #10 N1 #1 4.040 -0.066 0.040 -0.106 -1.671 3.869 0.071 N9 #10 C2 #2 3.589 0.027 0.352 -0.325 1.184 4.095 0.069 N9 #10 C6 #6 3.550 0.051 0.401 -0.349 0.942 4.095 0.069 C10 #11 N1 #1 2.732 2.051 3.300 -1.248 -20.486 3.843 0.069 C10 #11 C2 #2 4.069 -0.067 0.068 -0.134 15.503 4.075 0.067 C10 #11 C5 #5 3.766 -0.043 0.179 -0.223 5.474 4.075 0.067 C11 #12 N1 #1 3.695 -0.065 0.113 -0.178 -15.219 3.843 0.069 C11 #12 C4 #4 4.314 -0.060 0.032 -0.092 4.392 4.075 0.067 C11 #12 C5 #5 2.936 1.702 2.809 -1.108 6.995 4.075 0.067 C11 #12 N7 #8 2.942 0.660 1.362 -0.701 -23.155 3.795 0.067 C11 #12 C8 #9 4.253 -0.062 0.038 -0.101 1.040 4.075 0.067 H2 #13 C4 #4 3.252 0.029 0.163 -0.134 1.770 3.793 0.025 H2 #13 C5 #5 3.780 -0.025 0.026 -0.050 2.955 3.793 0.025 H2 #13 C6 #6 3.330 0.008 0.123 -0.115 4.531 3.793 0.025 H3 #14 C5 #5 3.345 -0.031 0.039 -0.070 7.617 3.403 0.031 H3 #14 N9 #10 2.789 0.062 0.264 -0.203 1.331 3.299 0.034 H3 #14 H2 #13 2.357 0.040 0.167 -0.127 7.092 2.792 0.021 H8 #15 C4 #4 3.235 0.035 0.173 -0.138 1.779 3.793 0.025 H8 #15 C5 #5 3.212 0.043 0.187 -0.145 2.602 3.793 0.025 H9 #16 N3 #3 2.870 -0.017 0.114 -0.131 -2.902 3.146 0.036 H9 #16 C5 #5 3.196 -0.025 0.069 -0.094 4.706 3.403 0.031 H9 #16 H8 #15 2.533 -0.008 0.071 -0.080 3.905 2.792 0.021 H101 #17 N1 #1 2.914 0.060 0.251 -0.191 0.000 3.450 0.032 H101 #17 C5 #5 4.019 -0.022 0.012 -0.034 0.000 3.793 0.025 H101 #17 C6 #6 2.766 0.546 0.925 -0.379 0.000 3.793 0.025 H101 #17 C11 #12 2.941 0.113 0.321 -0.209 0.000 3.599 0.028 H102 #18 C6 #6 3.351 0.004 0.114 -0.110 0.000 3.793 0.025 H102 #18 C11 #12 2.625 0.621 1.053 -0.432 0.000 3.599 0.028 H103 #19 N1 #1 2.535 0.644 1.113 -0.469 0.000 3.450 0.032 H103 #19 C2 #2 3.807 -0.025 0.023 -0.048 0.000 3.793 0.025 H103 #19 C6 #6 2.710 0.692 1.123 -0.431 0.000 3.793 0.025 H103 #19 C11 #12 3.391 -0.023 0.059 -0.083 0.000 3.599 0.028 H111 #20 C5 #5 2.990 0.186 0.416 -0.230 0.000 3.793 0.025 H111 #20 C6 #6 2.756 0.568 0.955 -0.387 0.000 3.793 0.025 H111 #20 N7 #8 2.846 0.062 0.263 -0.201 0.000 3.368 0.034 H111 #20 C8 #9 4.064 -0.021 0.010 -0.031 0.000 3.793 0.025 H111 #20 C10 #11 2.995 0.077 0.262 -0.185 0.000 3.599 0.028 H111 #20 H101 #17 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H112 #21 C5 #5 2.873 0.335 0.632 -0.297 0.000 3.793 0.025 H112 #21 C6 #6 2.792 0.485 0.842 -0.357 0.000 3.793 0.025 H112 #21 N7 #8 2.521 0.535 0.972 -0.437 0.000 3.368 0.034 H112 #21 C8 #9 3.782 -0.025 0.026 -0.050 0.000 3.793 0.025 H112 #21 C10 #11 3.363 -0.021 0.066 -0.087 0.000 3.599 0.028 H113 #22 C5 #5 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025 H113 #22 C6 #6 3.371 0.000 0.106 -0.106 0.000 3.793 0.025 H113 #22 C10 #11 2.593 0.719 1.187 -0.468 0.000 3.599 0.028 H113 #22 H101 #17 3.098 -0.020 0.013 -0.033 0.000 2.970 0.022 H113 #22 H102 #18 2.260 0.276 0.529 -0.253 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-FORMYL-PHENOXYACETIC ACID 981051411 New Structure Name/Conformational Index: DIYDIY RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB O7 #7 OC=C C8 #8 CR C9 #9 COO O10 #10 O=CO O11 #11 OC=O C21 #12 C=OR O21 #13 O=CR H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H81 #18 HC H82 #19 HC H21 #20 HC H11 #21 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 O7 #7 6 C8 #8 1 C9 #9 3 O10 #10 7 O11 #11 6 C21 #12 3 O21 #13 7 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H81 #18 5 H82 #19 5 H21 #20 5 H11 #21 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000 C9 #9 0.000 O10 #10 0.000 O11 #11 0.000 C21 #12 0.000 O21 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H81 #18 0.000 H82 #19 0.000 H21 #20 0.000 H11 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.083 C2 #2 0.086 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 O7 #7 -0.363 C8 #8 0.341 C9 #9 0.659 O10 #10 -0.570 O11 #11 -0.650 C21 #12 0.424 O21 #13 -0.570 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H6 #17 0.150 H81 #18 0.000 H82 #19 0.000 H21 #20 0.060 H11 #21 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 42.18621 Bond Stretching 1.85971 Angle Bending 9.77462 Out-of-Plane Bending 0.00000 Stretch-Bend 0.31519 Bond Torsion Rotatable Bonds -1.04462 Ring Bonds 0.00000 Total Torsion -1.04462 Nonbonded vdW Repulsion 43.03652 vdW Attraction -20.06485 Net vdW 22.97167 Electrostatic 8.30965 RMS gradient = 3.82E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.405 1.374 0.031 0.359 5.573 C1 #1 C6 #6 37 37 0 1.400 1.374 0.026 0.255 5.573 C1 #1 O7 #7 37 6 0 1.369 1.376 -0.007 0.022 5.614 C2 #2 C3 #3 37 37 0 1.402 1.374 0.028 0.292 5.573 C2 #2 C21 #12 37 3 1 1.480 1.457 0.023 0.169 4.488 C3 #3 C4 #4 37 37 0 1.393 1.374 0.019 0.135 5.573 C3 #3 H3 #14 37 5 0 1.089 1.084 0.005 0.008 5.306 C4 #4 C5 #5 37 37 0 1.392 1.374 0.018 0.131 5.573 C4 #4 H4 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.249 5.573 C5 #5 H5 #16 37 5 0 1.088 1.084 0.004 0.006 5.306 C6 #6 H6 #17 37 5 0 1.085 1.084 0.001 0.001 5.306 O7 #7 C8 #8 6 1 0 1.424 1.418 0.006 0.012 5.047 C8 #8 C9 #9 1 3 0 1.517 1.492 0.025 0.179 4.190 C8 #8 H81 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #8 H82 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #9 O10 #10 3 7 0 1.220 1.222 -0.002 0.006 12.950 C9 #9 O11 #11 3 6 0 1.352 1.355 -0.003 0.005 5.801 O11 #11 H11 #21 6 24 0 0.982 0.981 0.001 0.000 7.403 C21 #12 O21 #13 3 7 0 1.227 1.222 0.005 0.021 12.950 C21 #12 H21 #20 3 5 0 1.102 1.101 0.001 0.001 4.650 TOTAL BOND STRAIN ENERGY = 1.8597 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.642 119.977 -1.335 0.026 0.669 C2 C1 #1 O7 37 37 6 0 116.844 116.495 0.349 0.003 0.968 C6 C1 #1 O7 37 37 6 0 124.514 116.495 8.019 1.288 0.968 C1 C2 #2 C3 37 37 37 0 120.667 119.977 0.690 0.007 0.669 C1 C2 #2 C21 37 37 3 1 120.715 114.475 6.240 0.652 0.798 C3 C2 #2 C21 37 37 3 1 118.617 114.475 4.142 0.292 0.798 C2 C3 #3 C4 37 37 37 0 120.037 119.977 0.060 0.000 0.669 C2 C3 #3 H3 37 37 5 0 120.259 120.571 -0.312 0.001 0.563 C4 C3 #3 H3 37 37 5 0 119.704 120.571 -0.867 0.009 0.563 C3 C4 #4 C5 37 37 37 0 119.716 119.977 -0.261 0.001 0.669 C3 C4 #4 H4 37 37 5 0 120.004 120.571 -0.567 0.004 0.563 C5 C4 #4 H4 37 37 5 0 120.279 120.571 -0.292 0.001 0.563 C4 C5 #5 C6 37 37 37 0 120.395 119.977 0.418 0.003 0.669 C4 C5 #5 H5 37 37 5 0 119.730 120.571 -0.841 0.009 0.563 C6 C5 #5 H5 37 37 5 0 119.875 120.571 -0.696 0.006 0.563 C1 C6 #6 C5 37 37 37 0 120.542 119.977 0.565 0.005 0.669 C1 C6 #6 H6 37 37 5 0 122.101 120.571 1.530 0.029 0.563 C5 C6 #6 H6 37 37 5 0 117.357 120.571 -3.214 0.130 0.563 C1 O7 #7 C8 37 6 1 0 117.946 102.846 15.100 4.807 1.075 O7 C8 #8 C9 6 1 3 0 109.744 104.112 5.632 0.353 0.528 O7 C8 #8 H81 6 1 5 0 110.068 108.577 1.491 0.038 0.781 O7 C8 #8 H82 6 1 5 0 110.072 108.577 1.495 0.038 0.781 C9 C8 #8 H81 3 1 5 0 107.541 108.385 -0.844 0.010 0.650 C9 C8 #8 H82 3 1 5 0 107.540 108.385 -0.845 0.010 0.650 H81 C8 #8 H82 5 1 5 0 111.796 108.836 2.960 0.097 0.516 C8 C9 #9 O10 1 3 7 0 127.937 124.410 3.527 0.250 0.938 C8 C9 #9 O11 1 3 6 0 112.021 109.716 2.305 0.119 1.043 O10 C9 #9 O11 7 3 6 0 120.042 124.425 -4.383 0.501 1.155 C9 O11 #11 H11 3 6 24 0 103.724 111.948 -8.224 0.914 0.583 C2 C21 #12 O21 37 3 7 1 121.792 119.968 1.824 0.053 0.734 C2 C21 #12 H21 37 3 5 1 117.443 116.400 1.043 0.013 0.564 O21 C21 #12 H21 7 3 5 0 120.765 123.439 -2.674 0.107 0.670 TOTAL ANGLE STRAIN ENERGY = 9.7746 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.642 -1.335 0.031 0.043 -0.411 C6 C1 #1 C2 37 37 37 0 118.642 -1.335 0.026 0.036 -0.411 C2 C1 #1 O7 37 37 6 0 116.844 0.349 0.031 0.009 0.339 O7 C1 #1 C2 6 37 37 0 116.844 0.349 -0.007 -0.005 0.830 C6 C1 #1 O7 37 37 6 0 124.514 8.019 0.026 0.177 0.339 O7 C1 #1 C6 6 37 37 0 124.514 8.019 -0.007 -0.122 0.830 C1 C2 #2 C3 37 37 37 0 120.667 0.690 0.031 -0.022 -0.411 C3 C2 #2 C1 37 37 37 0 120.667 0.690 0.028 -0.020 -0.411 C1 C2 #2 C21 37 37 3 1 120.715 6.240 0.031 0.105 0.217 C21 C2 #2 C1 3 37 37 1 120.715 6.240 0.023 0.066 0.179 C3 C2 #2 C21 37 37 3 1 118.617 4.142 0.028 0.063 0.217 C21 C2 #2 C3 3 37 37 1 118.617 4.142 0.023 0.044 0.179 C2 C3 #3 C4 37 37 37 0 120.037 0.060 0.028 -0.002 -0.411 C4 C3 #3 C2 37 37 37 0 120.037 0.060 0.019 -0.001 -0.411 C2 C3 #3 H3 37 37 5 0 120.259 -0.312 0.028 -0.005 0.250 H3 C3 #3 C2 5 37 37 0 120.259 -0.312 0.005 -0.001 0.279 C4 C3 #3 H3 37 37 5 0 119.704 -0.867 0.019 -0.010 0.250 H3 C3 #3 C4 5 37 37 0 119.704 -0.867 0.005 -0.003 0.279 C3 C4 #4 C5 37 37 37 0 119.716 -0.261 0.019 0.005 -0.411 C5 C4 #4 C3 37 37 37 0 119.716 -0.261 0.018 0.005 -0.411 C3 C4 #4 H4 37 37 5 0 120.004 -0.567 0.019 -0.007 0.250 H4 C4 #4 C3 5 37 37 0 120.004 -0.567 0.003 -0.001 0.279 C5 C4 #4 H4 37 37 5 0 120.279 -0.292 0.018 -0.003 0.250 H4 C4 #4 C5 5 37 37 0 120.279 -0.292 0.003 -0.001 0.279 C4 C5 #5 C6 37 37 37 0 120.395 0.418 0.018 -0.008 -0.411 C6 C5 #5 C4 37 37 37 0 120.395 0.418 0.026 -0.011 -0.411 C4 C5 #5 H5 37 37 5 0 119.730 -0.841 0.018 -0.010 0.250 H5 C5 #5 C4 5 37 37 0 119.730 -0.841 0.004 -0.002 0.279 C6 C5 #5 H5 37 37 5 0 119.875 -0.696 0.026 -0.011 0.250 H5 C5 #5 C6 5 37 37 0 119.875 -0.696 0.004 -0.002 0.279 C1 C6 #6 C5 37 37 37 0 120.542 0.565 0.026 -0.015 -0.411 C5 C6 #6 C1 37 37 37 0 120.542 0.565 0.026 -0.015 -0.411 C1 C6 #6 H6 37 37 5 0 122.101 1.530 0.026 0.025 0.250 H6 C6 #6 C1 5 37 37 0 122.101 1.530 0.001 0.002 0.279 C5 C6 #6 H6 37 37 5 0 117.357 -3.214 0.026 -0.052 0.250 H6 C6 #6 C5 5 37 37 0 117.357 -3.214 0.001 -0.003 0.279 C1 O7 #7 C8 37 6 1 0 117.946 15.100 -0.007 -0.104 0.375 C8 O7 #7 C1 1 6 37 0 117.946 15.100 0.006 0.036 0.163 O7 C8 #8 C9 6 1 3 0 109.744 5.632 0.006 0.037 0.456 C9 C8 #8 O7 3 1 6 0 109.744 5.632 0.025 -0.013 -0.036 O7 C8 #8 H81 6 1 5 0 110.068 1.491 0.006 0.009 0.436 H81 C8 #8 O7 5 1 6 0 110.068 1.491 0.003 0.000 0.013 O7 C8 #8 H82 6 1 5 0 110.072 1.495 0.006 0.009 0.436 H82 C8 #8 O7 5 1 6 0 110.072 1.495 0.003 0.000 0.013 C9 C8 #8 H81 3 1 5 0 107.541 -0.844 0.025 -0.008 0.157 H81 C8 #8 C9 5 1 3 0 107.541 -0.844 0.003 -0.001 0.115 C9 C8 #8 H82 3 1 5 0 107.540 -0.845 0.025 -0.008 0.157 H82 C8 #8 C9 5 1 3 0 107.540 -0.845 0.003 -0.001 0.115 H81 C8 #8 H82 5 1 5 0 111.796 2.960 0.003 0.002 0.115 H82 C8 #8 H81 5 1 5 0 111.796 2.960 0.003 0.002 0.115 C8 C9 #9 O10 1 3 7 0 127.937 3.527 0.025 0.034 0.154 O10 C9 #9 C8 7 3 1 0 127.937 3.527 -0.002 -0.018 0.856 C8 C9 #9 O11 1 3 6 0 112.021 2.305 0.025 0.049 0.338 O11 C9 #9 C8 6 3 1 0 112.021 2.305 -0.003 -0.015 0.732 O10 C9 #9 O11 7 3 6 0 120.042 -4.383 -0.002 0.015 0.578 O11 C9 #9 O10 6 3 7 0 120.042 -4.383 -0.003 0.019 0.494 C9 O11 #11 H11 3 6 24 0 103.724 -8.224 -0.003 0.015 0.215 H11 O11 #11 C9 24 6 3 0 103.724 -8.224 0.001 -0.001 0.064 C2 C21 #12 O21 37 3 7 2 121.792 1.824 0.023 0.001 0.007 O21 C21 #12 C2 7 3 37 2 121.792 1.824 0.005 0.016 0.707 C2 C21 #12 H21 37 3 5 2 117.443 1.043 0.023 0.018 0.300 H21 C21 #12 C2 5 3 37 2 117.443 1.043 0.001 0.000 0.100 O21 C21 #12 H21 7 3 5 0 120.765 -2.674 0.005 -0.026 0.805 H21 C21 #12 O21 5 3 7 0 120.765 -2.674 0.001 0.000 0.032 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3152 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 O7 #7 37 37 37 6 0.000 0.000 0.048 C2 C1 O7 C6 #6 37 37 6 37 0.000 0.000 0.048 C6 C1 O7 C2 #2 37 37 6 37 0.000 0.000 0.048 C1 C2 C3 C21 #12 37 37 37 3 0.000 0.000 0.027 C1 C2 C21 C3 #3 37 37 3 37 0.000 0.000 0.027 C3 C2 C21 C1 #1 37 37 3 37 0.000 0.000 0.027 C2 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 H6 #17 37 37 37 5 0.000 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 0.000 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 0.000 0.000 0.015 C8 C9 O10 O11 #11 1 3 7 6 0.000 0.000 0.141 C8 C9 O11 O10 #10 1 3 6 7 0.000 0.000 0.141 O10 C9 O11 C8 #8 7 3 6 1 0.000 0.000 0.141 C2 C21 O21 H21 #20 37 3 7 5 0.000 0.000 0.113 C2 C21 H21 O21 #13 37 3 5 7 0.000 0.000 0.113 O21 C21 H21 C2 #2 7 3 5 37 0.000 0.000 0.113 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 C1 C2 #2 C21 #12 O21 37 37 3 7 1 -179.996 0.000 0.000 2.256 0.000 C1 C2 #2 C21 #12 H21 37 37 3 5 1 -0.001 0.000 0.000 2.500 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C1 O7 #7 C8 #8 C9 37 6 1 3 0 -179.997 0.000 0.000 0.000 0.200 C1 O7 #7 C8 #8 H81 37 6 1 5 0 -61.831 0.000 0.000 0.000 0.106 C1 O7 #7 C8 #8 H82 37 6 1 5 0 61.836 0.000 0.000 0.000 0.106 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C2 C1 #1 O7 #7 C8 37 37 6 1 0 -179.997 0.000 0.000 4.382 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 O7 37 37 37 6 0 179.998 0.000 0.000 7.000 0.000 C3 C2 #2 C21 #12 O21 37 37 3 7 1 0.002 0.000 0.000 2.256 0.000 C3 C2 #2 C21 #12 H21 37 37 3 5 1 179.997 0.000 0.000 2.500 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 C21 37 37 37 3 0 -179.999 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C5 C6 #6 C1 #1 O7 37 37 37 6 0 -179.996 0.000 0.000 7.000 0.000 C6 C1 #1 C2 #2 C21 37 37 37 3 0 -179.999 0.000 0.000 7.000 0.000 C6 C1 #1 O7 #7 C8 37 37 6 1 0 -0.003 0.000 0.000 4.382 0.000 C6 C5 #5 C4 #4 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 O7 C1 #1 C2 #2 C21 6 37 37 3 0 -0.005 0.000 0.000 7.000 0.000 O7 C1 #1 C6 #6 H6 6 37 37 5 0 0.002 0.000 0.000 7.000 0.000 O7 C8 #8 C9 #9 O10 6 1 3 7 0 0.001 -0.534 -0.395 0.730 -0.139 O7 C8 #8 C9 #9 O11 6 1 3 6 0 179.998 0.000 0.447 0.652 0.318 C8 C9 #9 O11 #11 H11 1 3 6 24 0 179.996 0.000 -1.166 5.078 -0.545 O10 C9 #9 C8 #8 H81 7 3 1 5 0 -119.721 -0.587 0.659 -1.407 0.308 O10 C9 #9 C8 #8 H82 7 3 1 5 0 119.728 -0.587 0.659 -1.407 0.308 O10 C9 #9 O11 #11 H11 7 3 6 24 0 -0.006 1.604 1.662 6.152 -0.058 O11 C9 #9 C8 #8 H81 6 3 1 5 0 60.276 -0.471 0.000 -0.624 0.330 O11 C9 #9 C8 #8 H82 6 3 1 5 0 -60.275 -0.471 0.000 -0.624 0.330 C21 C2 #2 C3 #3 H3 3 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 H3 C3 #3 C4 #4 H4 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 H4 C4 #4 C5 #5 H5 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -1.0446 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 30.237 22.972 43.037 -20.065 8.310 -1.045 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.815 3.685 5.453 -1.768 -1.076 4.193 0.068 C5 #5 C2 #2 2.785 4.102 5.997 -1.895 -1.136 4.193 0.068 C6 #6 C3 #3 2.791 4.014 5.882 -1.868 1.973 4.193 0.068 O7 #7 C3 #3 3.659 -0.045 0.157 -0.202 3.652 3.936 0.063 O7 #7 C4 #4 4.182 -0.056 0.029 -0.084 4.267 3.936 0.063 O7 #7 C5 #5 3.712 -0.052 0.131 -0.184 3.600 3.936 0.063 C8 #8 C2 #2 3.666 -0.016 0.249 -0.265 1.970 4.075 0.067 C8 #8 C5 #5 4.230 -0.063 0.041 -0.104 -3.968 4.075 0.067 C8 #8 C6 #6 2.831 2.551 3.948 -1.397 -4.422 4.075 0.067 C9 #9 C1 #1 3.687 -0.018 0.247 -0.265 3.623 4.095 0.067 C9 #9 C6 #6 4.332 -0.060 0.032 -0.093 -7.491 4.095 0.067 O10 #10 C1 #1 4.142 -0.055 0.029 -0.084 -3.725 3.916 0.061 O10 #10 O7 #7 2.774 0.599 1.321 -0.723 18.225 3.526 0.076 O11 #11 O7 #7 3.605 -0.076 0.064 -0.140 16.055 3.558 0.076 C21 #12 C4 #4 3.763 -0.039 0.193 -0.232 -4.152 4.095 0.067 C21 #12 C5 #5 4.265 -0.063 0.040 -0.103 -4.893 4.095 0.067 C21 #12 C6 #6 3.778 -0.043 0.184 -0.226 -4.135 4.095 0.067 C21 #12 O7 #7 2.780 1.431 2.444 -1.013 -13.522 3.799 0.067 C21 #12 C8 #8 4.203 -0.060 0.032 -0.092 11.285 3.961 0.068 O21 #13 C1 #1 3.627 -0.041 0.159 -0.201 -3.185 3.916 0.061 O21 #13 C3 #3 2.804 1.669 2.722 -1.053 7.460 3.916 0.061 O21 #13 C4 #4 4.196 -0.052 0.025 -0.077 6.686 3.916 0.061 O21 #13 O7 #7 4.006 -0.051 0.014 -0.066 16.915 3.526 0.076 H3 #14 C1 #1 3.425 -0.008 0.088 -0.096 0.887 3.793 0.025 H3 #14 C5 #5 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H3 #14 C6 #6 3.879 -0.024 0.018 -0.042 -1.901 3.793 0.025 H3 #14 C21 #12 2.684 0.520 0.910 -0.390 5.792 3.633 0.027 H3 #14 O21 #13 2.500 0.453 0.873 -0.420 -11.133 3.280 0.036 H4 #15 C1 #1 3.903 -0.024 0.017 -0.041 1.040 3.793 0.025 H4 #15 C2 #2 3.407 -0.005 0.094 -0.099 0.932 3.793 0.025 H4 #15 C6 #6 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H4 #15 H3 #14 2.476 0.056 0.197 -0.141 2.219 2.970 0.022 H5 #16 C1 #1 3.414 -0.006 0.091 -0.098 0.890 3.793 0.025 H5 #16 C2 #2 3.873 -0.024 0.019 -0.043 1.095 3.793 0.025 H5 #16 C3 #3 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H5 #16 H4 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H6 #17 C2 #2 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025 H6 #17 C3 #3 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H6 #17 C4 #4 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H6 #17 O7 #7 2.760 0.102 0.338 -0.237 -4.819 3.325 0.035 H6 #17 C8 #8 2.559 0.836 1.345 -0.509 6.511 3.599 0.028 H6 #17 H5 #16 2.440 0.078 0.232 -0.155 2.250 2.970 0.022 H81 #18 C1 #1 2.703 0.713 1.152 -0.439 0.000 3.793 0.025 H81 #18 C2 #2 4.012 -0.022 0.012 -0.034 0.000 3.793 0.025 H81 #18 C6 #6 2.811 0.447 0.788 -0.342 0.000 3.793 0.025 H81 #18 O10 #10 3.124 -0.032 0.067 -0.099 0.000 3.280 0.036 H81 #18 O11 #11 2.628 0.257 0.582 -0.325 0.000 3.325 0.035 H81 #18 H6 #17 2.353 0.151 0.347 -0.196 0.000 2.970 0.022 H82 #19 C1 #1 2.703 0.713 1.152 -0.439 0.000 3.793 0.025 H82 #19 C2 #2 4.012 -0.022 0.012 -0.034 0.000 3.793 0.025 H82 #19 C6 #6 2.811 0.447 0.788 -0.342 0.000 3.793 0.025 H82 #19 O10 #10 3.124 -0.032 0.067 -0.099 0.000 3.280 0.036 H82 #19 O11 #11 2.628 0.257 0.582 -0.325 0.000 3.325 0.035 H82 #19 H6 #17 2.353 0.151 0.347 -0.196 0.000 2.970 0.022 H21 #20 C1 #1 2.716 0.676 1.102 -0.426 0.446 3.793 0.025 H21 #20 C3 #3 3.457 -0.012 0.078 -0.090 -0.639 3.793 0.025 H21 #20 O7 #7 2.409 0.843 1.410 -0.566 -2.937 3.325 0.035 H21 #20 C8 #8 3.746 -0.026 0.017 -0.043 1.790 3.599 0.028 H11 #21 C8 #8 3.194 -0.032 0.046 -0.078 13.088 3.276 0.033 H11 #21 O10 #10 2.197 -0.005 0.071 -0.076 -31.584 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (6R,1'R,2'S)-6-(1',2'-DIHYDROXYPROPYL)-5,6,7,8-TETRAHYDROPT 981051411 New Structure Name/Conformational Index: DIYPOQ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 8 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NGD+ C2 #2 CGD+ N3 #3 NGD+ C4 #4 C=ON N5 #5 NR+ C6 #6 CR C7 #7 CR N8 #8 NC=C C9 #9 C=C C10 #10 C=C N11 #11 NGD+ O12 #12 O=CN C13 #13 CR O14 #14 OR C15 #15 CR O16 #16 OR C17 #17 CR H1 #18 HGD+ H3 #19 HGD+ H51 #20 HNR+ H52 #21 HNR+ H6 #22 HC H71 #23 HC H72 #24 HC H8 #25 HNCC H111 #26 HGD+ H112 #27 HGD+ H13 #28 HC H14 #29 HOR H15 #30 HC H16 #31 HOR H171 #32 HC H172 #33 HC H173 #34 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 56 C2 #2 57 N3 #3 56 C4 #4 3 N5 #5 34 C6 #6 1 C7 #7 1 N8 #8 40 C9 #9 2 C10 #10 2 N11 #11 56 O12 #12 7 C13 #13 1 O14 #14 6 C15 #15 1 O16 #16 6 C17 #17 1 H1 #18 36 H3 #19 36 H51 #20 36 H52 #21 36 H6 #22 5 H71 #23 5 H72 #24 5 H8 #25 28 H111 #26 36 H112 #27 36 H13 #28 5 H14 #29 21 H15 #30 5 H16 #31 21 H171 #32 5 H172 #33 5 H173 #34 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.333 C2 #2 0.000 N3 #3 0.333 C4 #4 0.000 N5 #5 1.000 C6 #6 0.000 C7 #7 0.000 N8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N11 #11 0.333 O12 #12 0.000 C13 #13 0.000 O14 #14 0.000 C15 #15 0.000 O16 #16 0.000 C17 #17 0.000 H1 #18 0.000 H3 #19 0.000 H51 #20 0.000 H52 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.000 H111 #26 0.000 H112 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H171 #32 0.000 H172 #33 0.000 H173 #34 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.820 C2 #2 1.200 N3 #3 -0.860 C4 #4 0.899 N5 #5 -0.759 C6 #6 0.503 C7 #7 0.369 N8 #8 -0.869 C9 #9 0.370 C10 #10 0.403 N11 #11 -0.967 O12 #12 -0.570 C13 #13 0.280 O14 #14 -0.680 C15 #15 0.280 O16 #16 -0.680 C17 #17 0.000 H1 #18 0.450 H3 #19 0.450 H51 #20 0.450 H52 #21 0.450 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.400 H111 #26 0.450 H112 #27 0.450 H13 #28 0.000 H14 #29 0.400 H15 #30 0.000 H16 #31 0.400 H171 #32 0.000 H172 #33 0.000 H173 #34 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -48.43391 Bond Stretching 6.10867 Angle Bending 12.24806 Out-of-Plane Bending -0.18400 Stretch-Bend 1.53767 Bond Torsion Rotatable Bonds 4.11179 Ring Bonds 1.26370 Total Torsion 5.37549 Nonbonded vdW Repulsion 56.76076 vdW Attraction -32.94880 Net vdW 23.81196 Electrostatic -97.33177 RMS gradient = 2.79E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 56 57 0 1.356 1.383 -0.027 0.229 4.137 N1 #1 C10 #10 56 2 0 1.367 1.365 0.002 0.001 6.246 N1 #1 H1 #18 56 36 0 1.017 1.017 0.000 0.000 6.490 C2 #2 N3 #3 57 56 0 1.331 1.383 -0.052 0.885 4.137 C2 #2 N11 #11 57 56 0 1.335 1.383 -0.048 0.748 4.137 N3 #3 C4 #4 56 3 0 1.400 1.421 -0.021 0.158 4.907 N3 #3 H3 #19 56 36 0 1.013 1.017 -0.004 0.006 6.490 C4 #4 C9 #9 3 2 1 1.482 1.468 0.014 0.067 4.565 C4 #4 O12 #12 3 7 0 1.217 1.222 -0.005 0.022 12.950 N5 #5 C6 #6 34 1 0 1.551 1.480 0.071 1.207 3.844 N5 #5 C9 #9 34 2 0 1.442 1.407 0.035 0.437 5.207 N5 #5 H51 #20 34 36 0 1.039 1.028 0.011 0.054 6.163 N5 #5 H52 #21 34 36 0 1.034 1.028 0.006 0.014 6.163 C6 #6 C7 #7 1 1 0 1.562 1.508 0.054 0.799 4.258 C6 #6 C13 #13 1 1 0 1.550 1.508 0.042 0.490 4.258 C6 #6 H6 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #7 N8 #8 1 40 0 1.472 1.446 0.026 0.235 4.922 C7 #7 H71 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #7 H72 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 N8 #8 C10 #10 40 2 0 1.365 1.370 -0.005 0.010 6.110 N8 #8 H8 #25 40 28 0 1.020 1.018 0.002 0.002 6.576 C9 #9 C10 #10 2 2 0 1.346 1.333 0.013 0.109 9.505 N11 #11 H111 #26 56 36 0 1.016 1.017 -0.001 0.000 6.490 N11 #11 H112 #27 56 36 0 1.016 1.017 -0.001 0.001 6.490 C13 #13 O14 #14 1 6 0 1.439 1.418 0.021 0.155 5.047 C13 #13 C15 #15 1 1 0 1.539 1.508 0.031 0.283 4.258 C13 #13 H13 #28 1 5 0 1.098 1.093 0.005 0.008 4.766 O14 #14 H14 #29 6 21 0 0.982 0.972 0.010 0.052 7.794 C15 #15 O16 #16 1 6 0 1.422 1.418 0.004 0.007 5.047 C15 #15 C17 #17 1 1 0 1.524 1.508 0.016 0.078 4.258 C15 #15 H15 #30 1 5 0 1.096 1.093 0.003 0.003 4.766 O16 #16 H16 #31 6 21 0 0.980 0.972 0.008 0.036 7.794 C17 #17 H171 #32 1 5 0 1.096 1.093 0.003 0.002 4.766 C17 #17 H172 #33 1 5 0 1.094 1.093 0.001 0.000 4.766 C17 #17 H173 #34 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 6.1087 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C10 57 56 2 0 124.246 118.607 5.639 0.689 1.029 C2 N1 #1 H1 57 56 36 0 116.046 120.649 -4.603 0.310 0.646 C10 N1 #1 H1 2 56 36 0 119.685 124.037 -4.352 0.249 0.582 N1 C2 #2 N3 56 57 56 0 118.831 120.010 -1.179 0.041 1.342 N1 C2 #2 N11 56 57 56 0 120.549 120.010 0.539 0.009 1.342 N3 C2 #2 N11 56 57 56 0 120.619 120.010 0.609 0.011 1.342 C2 N3 #3 C4 57 56 3 0 123.116 126.567 -3.451 0.237 0.885 C2 N3 #3 H3 57 56 36 0 120.447 120.649 -0.202 0.001 0.646 C4 N3 #3 H3 3 56 36 0 116.434 121.521 -5.087 0.344 0.585 N3 C4 #4 C9 56 3 2 1 114.870 108.909 5.961 0.859 1.151 N3 C4 #4 O12 56 3 7 0 122.771 123.854 -1.083 0.030 1.175 C9 C4 #4 O12 2 3 7 1 122.358 122.623 -0.265 0.001 0.936 C6 N5 #5 C9 1 34 2 0 113.952 109.212 4.740 0.550 1.154 C6 N5 #5 H51 1 34 36 0 104.772 111.206 -6.434 0.546 0.576 C6 N5 #5 H52 1 34 36 0 109.979 111.206 -1.227 0.019 0.576 C9 N5 #5 H51 2 34 36 0 112.089 112.000 0.089 0.000 0.694 C9 N5 #5 H52 2 34 36 0 111.462 112.000 -0.538 0.004 0.694 H51 N5 #5 H52 36 34 36 0 103.935 107.787 -3.852 0.193 0.578 N5 C6 #6 C7 34 1 1 0 108.962 106.493 2.469 0.155 1.179 N5 C6 #6 C13 34 1 1 0 105.131 106.493 -1.362 0.048 1.179 N5 C6 #6 H6 34 1 5 0 106.246 106.224 0.022 0.000 0.872 C7 C6 #6 C13 1 1 1 0 113.427 109.608 3.819 0.265 0.851 C7 C6 #6 H6 1 1 5 0 110.767 110.549 0.218 0.001 0.636 C13 C6 #6 H6 1 1 5 0 111.861 110.549 1.312 0.024 0.636 C6 C7 #7 N8 1 1 40 0 110.743 108.678 2.065 0.104 1.130 C6 C7 #7 H71 1 1 5 0 110.499 110.549 -0.050 0.000 0.636 C6 C7 #7 H72 1 1 5 0 110.724 110.549 0.175 0.000 0.636 N8 C7 #7 H71 40 1 5 0 108.387 109.870 -1.483 0.035 0.719 N8 C7 #7 H72 40 1 5 0 108.519 109.870 -1.351 0.029 0.719 H71 C7 #7 H72 5 1 5 0 107.877 108.836 -0.959 0.010 0.516 C7 N8 #8 C10 1 40 2 0 120.718 118.873 1.845 0.074 0.998 C7 N8 #8 H8 1 40 28 0 115.072 112.374 2.698 0.108 0.689 C10 N8 #8 H8 2 40 28 0 118.179 111.053 7.126 0.811 0.767 C4 C9 #9 N5 3 2 34 1 118.121 111.723 6.398 0.942 1.099 C4 C9 #9 C10 3 2 2 1 121.011 111.297 9.714 1.051 0.545 N5 C9 #9 C10 34 2 2 0 120.849 116.151 4.698 0.499 1.066 N1 C10 #10 N8 56 2 40 0 118.310 120.987 -2.677 0.172 1.072 N1 C10 #10 C9 56 2 2 0 117.924 108.879 9.045 2.073 1.234 N8 C10 #10 C9 40 2 2 0 123.736 126.830 -3.094 0.166 0.773 C2 N11 #11 H111 57 56 36 0 122.230 120.649 1.581 0.035 0.646 C2 N11 #11 H112 57 56 36 0 122.708 120.649 2.059 0.059 0.646 H111 N11 #11 H112 36 56 36 0 115.062 117.534 -2.472 0.061 0.450 C6 C13 #13 O14 1 1 6 0 106.432 108.133 -1.701 0.064 0.992 C6 C13 #13 C15 1 1 1 0 113.321 109.608 3.713 0.251 0.851 C6 C13 #13 H13 1 1 5 0 107.422 110.549 -3.127 0.139 0.636 O14 C13 #13 C15 6 1 1 0 112.905 108.133 4.772 0.479 0.992 O14 C13 #13 H13 6 1 5 0 106.800 108.577 -1.777 0.055 0.781 C15 C13 #13 H13 1 1 5 0 109.606 110.549 -0.943 0.012 0.636 C13 O14 #14 H14 1 6 21 0 108.172 106.503 1.669 0.048 0.793 C13 C15 #15 O16 1 1 6 0 107.579 108.133 -0.554 0.007 0.992 C13 C15 #15 C17 1 1 1 0 112.100 109.608 2.492 0.114 0.851 C13 C15 #15 H15 1 1 5 0 110.271 110.549 -0.278 0.001 0.636 O16 C15 #15 C17 6 1 1 0 109.838 108.133 1.705 0.063 0.992 O16 C15 #15 H15 6 1 5 0 108.466 108.577 -0.111 0.000 0.781 C17 C15 #15 H15 1 1 5 0 108.524 110.549 -2.025 0.058 0.636 C15 O16 #16 H16 1 6 21 0 108.334 106.503 1.831 0.058 0.793 C15 C17 #17 H171 1 1 5 0 110.917 110.549 0.368 0.002 0.636 C15 C17 #17 H172 1 1 5 0 111.749 110.549 1.200 0.020 0.636 C15 C17 #17 H173 1 1 5 0 110.375 110.549 -0.174 0.000 0.636 H171 C17 #17 H172 5 1 5 0 108.804 108.836 -0.032 0.000 0.516 H171 C17 #17 H173 5 1 5 0 106.558 108.836 -2.278 0.060 0.516 H172 C17 #17 H173 5 1 5 0 108.261 108.836 -0.575 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 12.2481 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C10 57 56 2 0 124.246 5.639 -0.027 -0.115 0.300 C10 N1 #1 C2 2 56 57 0 124.246 5.639 0.002 0.006 0.300 C2 N1 #1 H1 57 56 36 0 116.046 -4.603 -0.027 0.021 0.068 H1 N1 #1 C2 36 56 57 0 116.046 -4.603 0.000 0.000 0.108 C10 N1 #1 H1 2 56 36 0 119.685 -4.352 0.002 -0.005 0.300 H1 N1 #1 C10 36 56 2 0 119.685 -4.352 0.000 0.000 0.100 N1 C2 #2 N3 56 57 56 0 118.831 -1.179 -0.027 0.034 0.431 N3 C2 #2 N1 56 57 56 0 118.831 -1.179 -0.052 0.066 0.431 N1 C2 #2 N11 56 57 56 0 120.549 0.539 -0.027 -0.016 0.431 N11 C2 #2 N1 56 57 56 0 120.549 0.539 -0.048 -0.028 0.431 N3 C2 #2 N11 56 57 56 0 120.619 0.609 -0.052 -0.034 0.431 N11 C2 #2 N3 56 57 56 0 120.619 0.609 -0.048 -0.031 0.431 C2 N3 #3 C4 57 56 3 0 123.116 -3.451 -0.052 0.135 0.300 C4 N3 #3 C2 3 56 57 0 123.116 -3.451 -0.021 0.054 0.300 C2 N3 #3 H3 57 56 36 0 120.447 -0.202 -0.052 0.002 0.068 H3 N3 #3 C2 36 56 57 0 120.447 -0.202 -0.004 0.000 0.108 C4 N3 #3 H3 3 56 36 0 116.434 -5.087 -0.021 0.080 0.300 H3 N3 #3 C4 36 56 3 0 116.434 -5.087 -0.004 0.005 0.100 N3 C4 #4 C9 56 3 2 1 114.870 5.961 -0.021 -0.093 0.300 C9 C4 #4 N3 2 3 56 1 114.870 5.961 0.014 0.065 0.300 N3 C4 #4 O12 56 3 7 0 122.771 -1.083 -0.021 0.017 0.300 O12 C4 #4 N3 7 3 56 0 122.771 -1.083 -0.005 0.004 0.300 C9 C4 #4 O12 2 3 7 1 122.358 -0.265 0.014 -0.002 0.214 O12 C4 #4 C9 7 3 2 1 122.358 -0.265 -0.005 0.003 0.794 C6 N5 #5 C9 1 34 2 0 113.952 4.740 0.071 0.253 0.300 C9 N5 #5 C6 2 34 1 0 113.952 4.740 0.035 0.126 0.300 C6 N5 #5 H51 1 34 36 0 104.772 -6.434 0.071 -0.183 0.160 H51 N5 #5 C6 36 34 1 0 104.772 -6.434 0.011 0.002 -0.009 C6 N5 #5 H52 1 34 36 0 109.979 -1.227 0.071 -0.035 0.160 H52 N5 #5 C6 36 34 1 0 109.979 -1.227 0.006 0.000 -0.009 C9 N5 #5 H51 2 34 36 0 112.089 0.089 0.035 0.002 0.300 H51 N5 #5 C9 36 34 2 0 112.089 0.089 0.011 0.000 0.100 C9 N5 #5 H52 2 34 36 0 111.462 -0.538 0.035 -0.014 0.300 H52 N5 #5 C9 36 34 2 0 111.462 -0.538 0.006 -0.001 0.100 H51 N5 #5 H52 36 34 36 0 103.935 -3.852 0.011 -0.009 0.087 H52 N5 #5 H51 36 34 36 0 103.935 -3.852 0.006 -0.005 0.087 N5 C6 #6 C7 34 1 1 0 108.962 2.469 0.071 0.191 0.436 C7 C6 #6 N5 1 1 34 0 108.962 2.469 0.054 0.079 0.236 N5 C6 #6 C13 34 1 1 0 105.131 -1.362 0.071 -0.106 0.436 C13 C6 #6 N5 1 1 34 0 105.131 -1.362 0.042 -0.034 0.236 N5 C6 #6 H6 34 1 5 0 106.246 0.022 0.071 0.001 0.342 H6 C6 #6 N5 5 1 34 0 106.246 0.022 0.004 0.000 -0.003 C7 C6 #6 C13 1 1 1 0 113.427 3.819 0.054 0.106 0.206 C13 C6 #6 C7 1 1 1 0 113.427 3.819 0.042 0.082 0.206 C7 C6 #6 H6 1 1 5 0 110.767 0.218 0.054 0.007 0.227 H6 C6 #6 C7 5 1 1 0 110.767 0.218 0.004 0.000 0.070 C13 C6 #6 H6 1 1 5 0 111.861 1.312 0.042 0.031 0.227 H6 C6 #6 C13 5 1 1 0 111.861 1.312 0.004 0.001 0.070 C6 C7 #7 N8 1 1 40 0 110.743 2.065 0.054 0.084 0.300 N8 C7 #7 C6 40 1 1 0 110.743 2.065 0.026 0.041 0.300 C6 C7 #7 H71 1 1 5 0 110.499 -0.050 0.054 -0.002 0.227 H71 C7 #7 C6 5 1 1 0 110.499 -0.050 0.003 0.000 0.070 C6 C7 #7 H72 1 1 5 0 110.724 0.175 0.054 0.005 0.227 H72 C7 #7 C6 5 1 1 0 110.724 0.175 0.001 0.000 0.070 N8 C7 #7 H71 40 1 5 0 108.387 -1.483 0.026 -0.033 0.335 H71 C7 #7 N8 5 1 40 0 108.387 -1.483 0.003 0.000 0.023 N8 C7 #7 H72 40 1 5 0 108.519 -1.351 0.026 -0.030 0.335 H72 C7 #7 N8 5 1 40 0 108.519 -1.351 0.001 0.000 0.023 H71 C7 #7 H72 5 1 5 0 107.877 -0.959 0.003 -0.001 0.115 H72 C7 #7 H71 5 1 5 0 107.877 -0.959 0.001 0.000 0.115 C7 N8 #8 C10 1 40 2 0 120.718 1.845 0.026 0.037 0.300 C10 N8 #8 C7 2 40 1 0 120.718 1.845 -0.005 -0.007 0.300 C7 N8 #8 H8 1 40 28 0 115.072 2.698 0.026 0.043 0.238 H8 N8 #8 C7 28 40 1 0 115.072 2.698 0.002 0.001 0.091 C10 N8 #8 H8 2 40 28 0 118.179 7.126 -0.005 -0.029 0.342 H8 N8 #8 C10 28 40 2 0 118.179 7.126 0.002 0.005 0.156 C4 C9 #9 N5 3 2 34 1 118.121 6.398 0.014 0.070 0.300 N5 C9 #9 C4 34 2 3 1 118.121 6.398 0.035 0.171 0.300 C4 C9 #9 C10 3 2 2 2 121.011 9.714 0.014 0.040 0.112 C10 C9 #9 C4 2 2 3 2 121.011 9.714 0.013 0.048 0.155 N5 C9 #9 C10 34 2 2 0 120.849 4.698 0.035 0.125 0.300 C10 C9 #9 N5 2 2 34 0 120.849 4.698 0.013 0.045 0.300 N1 C10 #10 N8 56 2 40 0 118.310 -2.677 0.002 -0.003 0.300 N8 C10 #10 N1 40 2 56 0 118.310 -2.677 -0.005 0.010 0.300 N1 C10 #10 C9 56 2 2 0 117.924 9.045 0.002 0.010 0.300 C9 C10 #10 N1 2 2 56 0 117.924 9.045 0.013 0.087 0.300 N8 C10 #10 C9 40 2 2 0 123.736 -3.094 -0.005 0.014 0.390 C9 C10 #10 N8 2 2 40 0 123.736 -3.094 0.013 -0.029 0.289 C2 N11 #11 H111 57 56 36 0 122.230 1.581 -0.048 -0.013 0.068 H111 N11 #11 C2 36 56 57 0 122.230 1.581 -0.001 0.000 0.108 C2 N11 #11 H112 57 56 36 0 122.708 2.059 -0.048 -0.017 0.068 H112 N11 #11 C2 36 56 57 0 122.708 2.059 -0.001 -0.001 0.108 H111 N11 #11 H112 36 56 36 0 115.062 -2.472 -0.001 0.000 0.101 H112 N11 #11 H111 36 56 36 0 115.062 -2.472 -0.001 0.001 0.101 C6 C13 #13 O14 1 1 6 0 106.432 -1.701 0.042 -0.031 0.173 O14 C13 #13 C6 6 1 1 0 106.432 -1.701 0.021 -0.038 0.417 C6 C13 #13 C15 1 1 1 0 113.321 3.713 0.042 0.080 0.206 C15 C13 #13 C6 1 1 1 0 113.321 3.713 0.031 0.060 0.206 C6 C13 #13 H13 1 1 5 0 107.422 -3.127 0.042 -0.074 0.227 H13 C13 #13 C6 5 1 1 0 107.422 -3.127 0.005 -0.003 0.070 O14 C13 #13 C15 6 1 1 0 112.905 4.772 0.021 0.105 0.417 C15 C13 #13 O14 1 1 6 0 112.905 4.772 0.031 0.065 0.173 O14 C13 #13 H13 6 1 5 0 106.800 -1.777 0.021 -0.041 0.436 H13 C13 #13 O14 5 1 6 0 106.800 -1.777 0.005 0.000 0.013 C15 C13 #13 H13 1 1 5 0 109.606 -0.943 0.031 -0.017 0.227 H13 C13 #13 C15 5 1 1 0 109.606 -0.943 0.005 -0.001 0.070 C13 O14 #14 H14 1 6 21 0 108.172 1.669 0.021 0.023 0.256 H14 O14 #14 C13 21 6 1 0 108.172 1.669 0.010 0.006 0.143 C13 C15 #15 O16 1 1 6 0 107.579 -0.554 0.031 -0.008 0.173 O16 C15 #15 C13 6 1 1 0 107.579 -0.554 0.004 -0.003 0.417 C13 C15 #15 C17 1 1 1 0 112.100 2.492 0.031 0.040 0.206 C17 C15 #15 C13 1 1 1 0 112.100 2.492 0.016 0.021 0.206 C13 C15 #15 H15 1 1 5 0 110.271 -0.278 0.031 -0.005 0.227 H15 C15 #15 C13 5 1 1 0 110.271 -0.278 0.003 0.000 0.070 O16 C15 #15 C17 6 1 1 0 109.838 1.705 0.004 0.008 0.417 C17 C15 #15 O16 1 1 6 0 109.838 1.705 0.016 0.012 0.173 O16 C15 #15 H15 6 1 5 0 108.466 -0.111 0.004 -0.001 0.436 H15 C15 #15 O16 5 1 6 0 108.466 -0.111 0.003 0.000 0.013 C17 C15 #15 H15 1 1 5 0 108.524 -2.025 0.016 -0.019 0.227 H15 C15 #15 C17 5 1 1 0 108.524 -2.025 0.003 -0.001 0.070 C15 O16 #16 H16 1 6 21 0 108.334 1.831 0.004 0.005 0.256 H16 O16 #16 C15 21 6 1 0 108.334 1.831 0.008 0.005 0.143 C15 C17 #17 H171 1 1 5 0 110.917 0.368 0.016 0.003 0.227 H171 C17 #17 C15 5 1 1 0 110.917 0.368 0.003 0.000 0.070 C15 C17 #17 H172 1 1 5 0 111.749 1.200 0.016 0.011 0.227 H172 C17 #17 C15 5 1 1 0 111.749 1.200 0.001 0.000 0.070 C15 C17 #17 H173 1 1 5 0 110.375 -0.174 0.016 -0.002 0.227 H173 C17 #17 C15 5 1 1 0 110.375 -0.174 0.002 0.000 0.070 H171 C17 #17 H172 5 1 5 0 108.804 -0.032 0.003 0.000 0.115 H172 C17 #17 H171 5 1 5 0 108.804 -0.032 0.001 0.000 0.115 H171 C17 #17 H173 5 1 5 0 106.558 -2.278 0.003 -0.002 0.115 H173 C17 #17 H171 5 1 5 0 106.558 -2.278 0.002 -0.002 0.115 H172 C17 #17 H173 5 1 5 0 108.261 -0.575 0.001 0.000 0.115 H173 C17 #17 H172 5 1 5 0 108.261 -0.575 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.5377 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C10 H1 #18 57 56 2 36 1.606 0.001 0.020 C2 N1 H1 C10 #10 57 56 36 2 -1.477 0.001 0.020 C10 N1 H1 C2 #2 2 56 36 57 1.528 0.001 0.020 N1 C2 N3 N11 #11 56 57 56 56 -0.081 0.000 0.158 N1 C2 N11 N3 #3 56 57 56 56 0.082 0.000 0.158 N3 C2 N11 N1 #1 56 57 56 56 -0.082 0.000 0.158 C2 N3 C4 H3 #19 57 56 3 36 -0.514 0.000 0.020 C2 N3 H3 C4 #4 57 56 36 3 0.500 0.000 0.020 C4 N3 H3 C2 #2 3 56 36 57 -0.481 0.000 0.020 N3 C4 C9 O12 #12 56 3 2 7 -0.312 0.000 0.116 N3 C4 O12 C9 #9 56 3 7 2 0.336 0.000 0.116 C9 C4 O12 N3 #3 2 3 7 56 -0.335 0.000 0.116 C7 N8 C10 H8 #25 1 40 2 28 25.004 -0.069 -0.005 C7 N8 H8 C10 #10 1 40 28 2 -23.651 -0.061 -0.005 C10 N8 H8 C7 #7 2 40 28 1 24.345 -0.065 -0.005 C4 C9 N5 C10 #10 3 2 34 2 -1.367 0.001 0.020 C4 C9 C10 N5 #5 3 2 2 34 1.407 0.001 0.020 N5 C9 C10 C4 #4 34 2 2 3 -1.405 0.001 0.020 N1 C10 N8 C9 #9 56 2 40 2 -1.694 0.001 0.020 N1 C10 C9 N8 #8 56 2 2 40 1.688 0.001 0.020 N8 C10 C9 N1 #1 40 2 2 56 -1.793 0.001 0.020 C2 N11 H111 H112 #27 57 56 36 36 -0.083 0.000 0.020 C2 N11 H112 H111 #26 57 56 36 36 0.083 0.000 0.020 H111 N11 H112 C2 #2 36 56 36 57 -0.077 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1840 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C4 56 57 56 3 0 0.407 0.000 0.000 6.000 0.000 N1 C2 #2 N3 #3 H3 56 57 56 36 0 179.810 0.000 0.000 4.688 0.107 N1 C2 #2 N11 #11 H111 56 57 56 36 0 -179.891 0.000 0.000 4.688 0.107 N1 C2 #2 N11 #11 H112 56 57 56 36 0 0.010 0.107 0.000 4.688 0.107 N1 C10 #10 N8 #8 C7 56 2 40 1 0 -174.580 0.033 0.000 3.700 0.000 N1 C10 #10 N8 #8 H8 56 2 40 28 0 -23.233 0.576 0.000 3.700 0.000 N1 C10 #10 C9 #9 C4 56 2 2 3 0 0.197 0.000 0.000 12.000 0.000 N1 C10 #10 C9 #9 N5 56 2 2 34 0 178.558 0.008 0.000 12.000 0.000 C2 N1 #1 C10 #10 N8 57 56 2 40 0 -178.501 0.003 0.000 4.800 0.000 C2 N1 #1 C10 #10 C9 57 56 2 2 0 -0.418 0.000 0.000 4.800 0.000 C2 N3 #3 C4 #4 C9 57 56 3 2 2 -0.581 0.000 0.000 4.800 0.000 C2 N3 #3 C4 #4 O12 57 56 3 7 0 179.048 0.001 0.000 4.800 0.000 N3 C2 #2 N1 #1 C10 56 57 56 2 0 0.125 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 H1 56 57 56 36 0 -178.087 0.005 0.000 4.688 0.107 N3 C2 #2 N11 #11 H111 56 57 56 36 0 0.013 0.107 0.000 4.688 0.107 N3 C2 #2 N11 #11 H112 56 57 56 36 0 179.915 0.000 0.000 4.688 0.107 N3 C4 #4 C9 #9 N5 56 3 2 34 1 -178.137 0.003 0.000 2.500 0.000 N3 C4 #4 C9 #9 C10 56 3 2 2 1 0.268 0.000 0.000 2.500 0.000 C4 N3 #3 C2 #2 N11 3 56 57 56 0 -179.499 0.000 0.000 6.000 0.000 C4 C9 #9 N5 #5 C6 3 2 34 1 2 -156.692 0.000 0.000 0.000 0.000 C4 C9 #9 N5 #5 H51 3 2 34 36 2 84.532 0.000 0.000 0.000 0.000 C4 C9 #9 N5 #5 H52 3 2 34 36 2 -31.496 0.000 0.000 0.000 0.000 C4 C9 #9 C10 #10 N8 3 2 2 40 0 178.167 0.012 0.000 12.000 0.000 N5 C6 #6 C7 #7 N8 34 1 1 40 0 49.202 0.023 0.000 0.000 0.300 N5 C6 #6 C7 #7 H71 34 1 1 5 0 -70.910 0.008 0.692 -0.530 0.278 N5 C6 #6 C7 #7 H72 34 1 1 5 0 169.627 0.008 0.692 -0.530 0.278 N5 C6 #6 C13 #13 O14 34 1 1 6 0 44.526 0.047 0.000 0.000 0.300 N5 C6 #6 C13 #13 C15 34 1 1 1 0 169.208 0.059 -0.647 0.550 0.590 N5 C6 #6 C13 #13 H13 34 1 1 5 0 -69.577 0.018 0.692 -0.530 0.278 N5 C9 #9 C4 #4 O12 34 2 3 7 1 2.232 0.004 0.000 2.500 0.000 N5 C9 #9 C10 #10 N8 34 2 2 40 0 -3.472 0.044 0.000 12.000 0.000 C6 N5 #5 C9 #9 C10 1 34 2 2 0 24.901 0.000 0.000 0.000 0.000 C6 C7 #7 N8 #8 C10 1 1 40 2 0 -31.495 0.115 0.000 0.000 0.250 C6 C7 #7 N8 #8 H8 1 1 40 28 0 176.322 0.002 0.000 0.000 0.250 C6 C13 #13 O14 #14 H14 1 1 6 21 0 178.407 0.001 0.000 0.270 0.237 C6 C13 #13 C15 #15 O16 1 1 1 6 0 43.770 0.329 -0.688 1.757 0.477 C6 C13 #13 C15 #15 C17 1 1 1 1 0 164.625 0.101 0.103 0.681 0.332 C6 C13 #13 C15 #15 H15 1 1 1 5 0 -74.343 -0.143 0.639 -0.630 0.264 C7 C6 #6 N5 #5 C9 1 1 34 2 0 -46.975 0.028 0.000 0.000 0.250 C7 C6 #6 N5 #5 H51 1 1 34 36 0 75.892 0.031 0.000 0.000 0.187 C7 C6 #6 N5 #5 H52 1 1 34 36 0 -172.955 0.006 0.000 0.000 0.187 C7 C6 #6 C13 #13 O14 1 1 1 6 0 -74.421 1.259 -0.688 1.757 0.477 C7 C6 #6 C13 #13 C15 1 1 1 1 0 50.261 0.508 0.103 0.681 0.332 C7 C6 #6 C13 #13 H13 1 1 1 5 0 171.476 0.003 0.639 -0.630 0.264 C7 N8 #8 C10 #10 C9 1 40 2 2 0 7.457 0.062 0.000 3.700 0.000 N8 C7 #7 C6 #6 C13 40 1 1 1 0 165.923 0.039 0.000 0.000 0.300 N8 C7 #7 C6 #6 H6 40 1 1 5 0 -67.327 0.011 0.000 0.000 0.300 N8 C10 #10 N1 #1 H1 40 2 56 36 0 -0.350 0.000 0.000 4.800 0.000 C9 C4 #4 N3 #3 H3 2 3 56 36 2 179.993 0.000 0.000 4.800 0.000 C9 N5 #5 C6 #6 C13 2 34 1 1 0 -168.871 0.021 0.000 0.000 0.250 C9 N5 #5 C6 #6 H6 2 34 1 5 0 72.407 0.025 0.000 0.000 0.250 C9 C10 #10 N1 #1 H1 2 2 56 36 0 177.733 0.008 0.000 4.800 0.000 C9 C10 #10 N8 #8 H8 2 2 40 28 0 158.804 0.344 0.000 3.756 -0.530 C10 N1 #1 C2 #2 N11 2 56 57 56 0 -179.969 0.000 0.000 6.000 0.000 C10 N8 #8 C7 #7 H71 2 40 1 5 0 89.871 0.124 0.000 0.000 0.250 C10 N8 #8 C7 #7 H72 2 40 1 5 0 -153.225 0.104 0.000 0.000 0.250 C10 C9 #9 C4 #4 O12 2 2 3 7 1 -179.363 0.000 0.362 1.978 0.000 C10 C9 #9 N5 #5 H51 2 2 34 36 0 -93.876 0.000 0.000 0.000 0.000 C10 C9 #9 N5 #5 H52 2 2 34 36 0 150.097 0.000 0.000 0.000 0.000 N11 C2 #2 N1 #1 H1 56 57 56 36 0 1.819 0.111 0.000 4.688 0.107 N11 C2 #2 N3 #3 H3 56 57 56 36 0 -0.096 0.107 0.000 4.688 0.107 O12 C4 #4 N3 #3 H3 7 3 56 36 0 -0.378 0.000 0.000 4.800 0.000 C13 C6 #6 N5 #5 H51 1 1 34 36 0 -46.004 0.024 0.000 0.000 0.187 C13 C6 #6 N5 #5 H52 1 1 34 36 0 65.149 0.003 0.000 0.000 0.187 C13 C6 #6 C7 #7 H71 1 1 1 5 0 45.812 0.253 0.639 -0.630 0.264 C13 C6 #6 C7 #7 H72 1 1 1 5 0 -73.651 -0.138 0.639 -0.630 0.264 C13 C15 #15 O16 #16 H16 1 1 6 21 0 167.930 0.035 0.000 0.270 0.237 C13 C15 #15 C17 #17 H171 1 1 1 5 0 -60.590 -0.002 0.639 -0.630 0.264 C13 C15 #15 C17 #17 H172 1 1 1 5 0 61.011 -0.007 0.639 -0.630 0.264 C13 C15 #15 C17 #17 H173 1 1 1 5 0 -178.456 0.000 0.639 -0.630 0.264 O14 C13 #13 C6 #6 H6 6 1 1 5 0 159.407 0.185 -0.654 1.072 0.279 O14 C13 #13 C15 #15 O16 6 1 1 6 0 164.871 0.245 0.408 1.397 0.961 O14 C13 #13 C15 #15 C17 6 1 1 1 0 -74.274 1.254 -0.688 1.757 0.477 O14 C13 #13 C15 #15 H15 6 1 1 5 0 46.758 0.050 -0.654 1.072 0.279 C15 C13 #13 C6 #6 H6 1 1 1 5 0 -75.911 -0.152 0.639 -0.630 0.264 C15 C13 #13 O14 #14 H14 1 1 6 21 0 53.469 0.181 0.000 0.270 0.237 O16 C15 #15 C13 #13 H13 6 1 1 5 0 -76.209 0.653 -0.654 1.072 0.279 O16 C15 #15 C17 #17 H171 6 1 1 5 0 58.951 0.291 -0.654 1.072 0.279 O16 C15 #15 C17 #17 H172 6 1 1 5 0 -179.449 0.000 -0.654 1.072 0.279 O16 C15 #15 C17 #17 H173 6 1 1 5 0 -58.915 0.291 -0.654 1.072 0.279 C17 C15 #15 C13 #13 H13 1 1 1 5 0 44.647 0.276 0.639 -0.630 0.264 C17 C15 #15 O16 #16 H16 1 1 6 21 0 45.664 0.170 0.000 0.270 0.237 H51 N5 #5 C6 #6 H6 36 34 1 5 0 -164.726 0.039 0.000 0.000 0.259 H52 N5 #5 C6 #6 H6 36 34 1 5 0 -53.573 0.007 0.000 0.000 0.259 H6 C6 #6 C7 #7 H71 5 1 1 5 0 172.561 -0.010 0.284 -1.386 0.314 H6 C6 #6 C7 #7 H72 5 1 1 5 0 53.098 -0.649 0.284 -1.386 0.314 H6 C6 #6 C13 #13 H13 5 1 1 5 0 45.304 -0.414 0.284 -1.386 0.314 H71 C7 #7 N8 #8 H8 5 1 40 28 0 -62.313 -0.075 0.000 -0.097 0.203 H72 C7 #7 N8 #8 H8 5 1 40 28 0 54.592 -0.060 0.000 -0.097 0.203 H13 C13 #13 O14 #14 H14 5 1 6 21 0 -67.067 0.192 0.596 -0.276 0.346 H13 C13 #13 C15 #15 H15 5 1 1 5 0 165.678 -0.038 0.284 -1.386 0.314 H15 C15 #15 O16 #16 H16 5 1 6 21 0 -72.797 0.172 0.596 -0.276 0.346 H15 C15 #15 C17 #17 H171 5 1 1 5 0 177.376 -0.001 0.284 -1.386 0.314 H15 C15 #15 C17 #17 H172 5 1 1 5 0 -61.023 -0.850 0.284 -1.386 0.314 H15 C15 #15 C17 #17 H173 5 1 1 5 0 59.510 -0.815 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 5.3755 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -69.408 23.812 56.761 -32.949 -97.332 4.112 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.750 1.886 3.068 -1.181 -65.510 3.846 0.068 N5 #5 N1 #1 3.662 -0.068 0.111 -0.178 41.744 3.791 0.071 N5 #5 C2 #2 4.202 -0.059 0.026 -0.084 -71.124 3.890 0.070 N5 #5 N3 #3 3.746 -0.071 0.083 -0.154 42.810 3.791 0.071 C6 #6 N1 #1 4.179 -0.054 0.021 -0.076 -32.377 3.819 0.068 C6 #6 C4 #4 3.847 -0.066 0.098 -0.164 28.887 3.961 0.068 C7 #7 N1 #1 3.705 -0.066 0.100 -0.166 -20.064 3.819 0.068 C7 #7 C4 #4 4.355 -0.053 0.020 -0.073 25.005 3.961 0.068 N8 #8 C2 #2 3.620 -0.051 0.173 -0.223 -70.769 3.890 0.070 N8 #8 N3 #3 4.128 -0.058 0.024 -0.081 59.377 3.791 0.071 N8 #8 C4 #4 3.743 -0.062 0.132 -0.194 -51.278 3.938 0.070 N8 #8 N5 #5 2.846 1.535 2.624 -1.088 56.722 3.890 0.072 C9 #9 C2 #2 2.761 3.124 4.700 -1.576 39.386 4.055 0.066 C9 #9 C7 #7 2.873 2.178 3.451 -1.273 11.650 4.075 0.067 C10 #10 N3 #3 2.767 2.412 3.743 -1.331 -30.627 3.975 0.064 C10 #10 C6 #6 2.829 2.573 3.976 -1.404 17.537 4.075 0.067 N11 #11 C4 #4 3.619 -0.056 0.146 -0.201 -58.960 3.846 0.068 N11 #11 C9 #9 4.095 -0.062 0.044 -0.106 -28.684 3.975 0.064 N11 #11 C10 #10 3.613 -0.027 0.212 -0.239 -26.484 3.975 0.064 O12 #12 N1 #1 3.967 -0.056 0.020 -0.076 38.620 3.592 0.073 O12 #12 C2 #2 3.512 -0.057 0.138 -0.195 -47.820 3.717 0.067 O12 #12 N5 #5 2.825 0.912 1.740 -0.828 37.482 3.717 0.070 O12 #12 C6 #6 4.294 -0.043 0.011 -0.054 -21.916 3.747 0.067 O12 #12 C10 #10 3.571 -0.029 0.193 -0.222 -15.799 3.916 0.061 C13 #13 N8 #8 3.873 -0.070 0.080 -0.150 -15.447 3.914 0.070 C13 #13 C9 #9 3.782 -0.046 0.170 -0.217 6.741 4.075 0.067 C13 #13 C10 #10 4.275 -0.061 0.036 -0.097 8.664 4.075 0.067 O14 #14 N5 #5 2.603 2.688 4.169 -1.481 48.447 3.742 0.071 O14 #14 C7 #7 3.089 0.260 0.756 -0.496 -19.915 3.771 0.068 O14 #14 N8 #8 4.254 -0.048 0.013 -0.061 45.601 3.742 0.071 O14 #14 C9 #9 3.901 -0.063 0.070 -0.133 -21.170 3.936 0.063 O14 #14 C10 #10 4.499 -0.041 0.011 -0.052 -20.006 3.936 0.063 C15 #15 N5 #5 3.869 -0.070 0.081 -0.151 -13.505 3.914 0.070 C15 #15 C7 #7 3.032 0.737 1.476 -0.739 8.353 3.938 0.068 C15 #15 N8 #8 4.472 -0.046 0.012 -0.058 -17.871 3.914 0.070 O16 #16 N5 #5 4.277 -0.047 0.012 -0.059 39.609 3.742 0.071 O16 #16 C6 #6 2.783 1.299 2.268 -0.969 -30.068 3.771 0.068 O16 #16 C7 #7 3.163 0.153 0.578 -0.426 -25.939 3.771 0.068 O16 #16 O14 #14 3.669 -0.073 0.051 -0.125 30.965 3.558 0.076 C17 #17 C6 #6 3.915 -0.068 0.073 -0.141 0.000 3.938 0.068 C17 #17 C7 #7 4.532 -0.043 0.011 -0.054 0.000 3.938 0.068 C17 #17 O14 #14 3.143 0.178 0.621 -0.443 0.000 3.771 0.068 H1 #18 N3 #3 3.209 -0.035 0.028 -0.063 -29.559 3.146 0.036 H1 #18 N8 #8 2.538 -0.017 0.024 -0.041 -37.642 2.602 0.017 H1 #18 C9 #9 3.247 -0.028 0.057 -0.085 12.589 3.403 0.031 H1 #18 N11 #11 2.493 0.252 0.578 -0.326 -42.608 3.146 0.036 H3 #19 N1 #1 3.239 -0.035 0.025 -0.059 -27.928 3.146 0.036 H3 #19 C9 #9 3.346 -0.031 0.039 -0.070 12.223 3.403 0.031 H3 #19 N11 #11 2.540 0.182 0.471 -0.289 -41.832 3.146 0.036 H3 #19 O12 #12 2.513 -0.018 0.013 -0.032 -24.926 2.443 0.019 H51 #20 C4 #4 2.968 -0.008 0.122 -0.131 33.373 3.299 0.033 H51 #20 C7 #7 2.805 0.041 0.223 -0.182 14.491 3.276 0.033 H51 #20 C10 #10 2.963 0.019 0.173 -0.154 14.990 3.403 0.031 H51 #20 C13 #13 2.468 0.486 0.900 -0.414 12.465 3.276 0.033 H51 #20 O14 #14 2.013 0.079 0.222 -0.142 -49.262 2.469 0.019 H52 #21 C4 #4 2.615 0.228 0.523 -0.296 37.793 3.299 0.033 H52 #21 C7 #7 3.433 -0.031 0.018 -0.049 11.875 3.276 0.033 H52 #21 C10 #10 3.239 -0.028 0.059 -0.086 13.733 3.403 0.031 H52 #21 O12 #12 2.508 -0.018 0.014 -0.032 -33.294 2.443 0.019 H52 #21 C13 #13 2.700 0.112 0.344 -0.232 11.412 3.276 0.033 H6 #22 N8 #8 2.823 0.208 0.477 -0.269 0.000 3.563 0.030 H6 #22 C9 #9 2.824 0.420 0.752 -0.331 0.000 3.793 0.025 H6 #22 C10 #10 3.093 0.103 0.288 -0.185 0.000 3.793 0.025 H6 #22 O14 #14 3.341 -0.035 0.033 -0.068 0.000 3.325 0.035 H6 #22 C15 #15 2.988 0.081 0.269 -0.188 0.000 3.599 0.028 H6 #22 O16 #16 2.679 0.185 0.472 -0.287 0.000 3.325 0.035 H6 #22 H51 #20 2.944 -0.019 0.011 -0.030 0.000 2.792 0.021 H6 #22 H52 #21 2.393 0.025 0.141 -0.115 0.000 2.792 0.021 H71 #23 N5 #5 2.867 0.159 0.403 -0.244 0.000 3.563 0.030 H71 #23 C9 #9 3.294 0.017 0.140 -0.123 0.000 3.793 0.025 H71 #23 C10 #10 2.964 0.214 0.458 -0.243 0.000 3.793 0.025 H71 #23 C13 #13 2.758 0.327 0.642 -0.315 0.000 3.599 0.028 H71 #23 O14 #14 2.746 0.114 0.359 -0.245 0.000 3.325 0.035 H71 #23 C15 #15 3.141 0.015 0.151 -0.136 0.000 3.599 0.028 H71 #23 H51 #20 2.728 -0.021 0.028 -0.049 0.000 2.792 0.021 H71 #23 H6 #22 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022 H72 #24 N5 #5 3.488 -0.029 0.039 -0.068 0.000 3.563 0.030 H72 #24 C9 #9 3.852 -0.024 0.020 -0.044 0.000 3.793 0.025 H72 #24 C10 #10 3.311 0.013 0.132 -0.119 0.000 3.793 0.025 H72 #24 C13 #13 2.971 0.091 0.286 -0.195 0.000 3.599 0.028 H72 #24 C15 #15 2.852 0.195 0.449 -0.254 0.000 3.599 0.028 H72 #24 O16 #16 2.638 0.240 0.557 -0.317 0.000 3.325 0.035 H72 #24 H6 #22 2.511 0.039 0.168 -0.129 0.000 2.970 0.022 H8 #25 N1 #1 2.548 0.172 0.455 -0.283 -31.430 3.146 0.036 H8 #25 C6 #6 3.424 -0.031 0.019 -0.050 14.426 3.276 0.033 H8 #25 C9 #9 3.266 -0.029 0.053 -0.082 11.128 3.403 0.031 H8 #25 H1 #18 2.343 -0.004 0.084 -0.088 24.975 2.614 0.022 H8 #25 H71 #23 2.471 0.002 0.096 -0.094 0.000 2.792 0.021 H8 #25 H72 #24 2.427 0.014 0.119 -0.105 0.000 2.792 0.021 H111 #26 N1 #1 3.271 -0.034 0.022 -0.056 -27.664 3.146 0.036 H111 #26 N3 #3 2.571 0.144 0.411 -0.267 -36.756 3.146 0.036 H111 #26 H3 #19 2.375 -0.009 0.072 -0.081 27.731 2.614 0.022 H112 #27 N1 #1 2.592 0.122 0.376 -0.253 -34.767 3.146 0.036 H112 #27 N3 #3 3.250 -0.034 0.024 -0.058 -29.193 3.146 0.036 H112 #27 H1 #18 2.325 0.000 0.092 -0.093 28.312 2.614 0.022 H13 #28 N5 #5 2.731 0.345 0.678 -0.333 0.000 3.563 0.030 H13 #28 C7 #7 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028 H13 #28 O16 #16 2.775 0.089 0.318 -0.228 0.000 3.325 0.035 H13 #28 C17 #17 2.672 0.497 0.883 -0.385 0.000 3.599 0.028 H13 #28 H51 #20 2.861 -0.021 0.015 -0.036 0.000 2.792 0.021 H13 #28 H52 #21 2.535 -0.009 0.070 -0.079 0.000 2.792 0.021 H13 #28 H6 #22 2.421 0.091 0.253 -0.163 0.000 2.970 0.022 H14 #29 N5 #5 3.528 -0.029 0.012 -0.041 -28.177 3.252 0.035 H14 #29 C6 #6 3.259 -0.033 0.035 -0.068 15.145 3.276 0.033 H14 #29 C15 #15 2.608 0.213 0.504 -0.290 10.494 3.276 0.033 H14 #29 C17 #17 2.766 0.063 0.261 -0.199 0.000 3.276 0.033 H14 #29 H13 #28 2.338 0.050 0.184 -0.134 0.000 2.792 0.021 H15 #30 C6 #6 2.951 0.106 0.310 -0.204 0.000 3.599 0.028 H15 #30 C7 #7 2.843 0.206 0.464 -0.259 0.000 3.599 0.028 H15 #30 O14 #14 2.663 0.205 0.503 -0.298 0.000 3.325 0.035 H15 #30 H71 #23 2.666 -0.004 0.083 -0.087 0.000 2.970 0.022 H15 #30 H72 #24 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 H15 #30 H13 #28 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H15 #30 H14 #29 2.802 -0.021 0.020 -0.041 0.000 2.792 0.021 H16 #31 C13 #13 3.242 -0.033 0.038 -0.071 8.473 3.276 0.033 H16 #31 C17 #17 2.472 0.475 0.884 -0.410 0.000 3.276 0.033 H16 #31 H15 #30 2.386 0.028 0.145 -0.118 0.000 2.792 0.021 H171 #32 C13 #13 2.805 0.254 0.536 -0.282 0.000 3.599 0.028 H171 #32 O14 #14 3.580 -0.030 0.014 -0.043 0.000 3.325 0.035 H171 #32 O16 #16 2.679 0.185 0.472 -0.287 0.000 3.325 0.035 H171 #32 H13 #28 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 H171 #32 H15 #30 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H171 #32 H16 #31 2.775 -0.021 0.023 -0.044 0.000 2.792 0.021 H172 #33 C13 #13 2.820 0.234 0.507 -0.273 0.000 3.599 0.028 H172 #33 O14 #14 2.893 0.022 0.197 -0.175 0.000 3.325 0.035 H172 #33 O16 #16 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035 H172 #33 H13 #28 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022 H172 #33 H14 #29 2.219 0.141 0.329 -0.188 0.000 2.792 0.021 H172 #33 H15 #30 2.505 0.042 0.172 -0.130 0.000 2.970 0.022 H173 #34 C13 #13 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H173 #34 O16 #16 2.670 0.196 0.489 -0.293 0.000 3.325 0.035 H173 #34 H15 #30 2.476 0.056 0.197 -0.141 0.000 2.970 0.022 H173 #34 H16 #31 2.307 0.067 0.213 -0.146 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,1-CARBONYL-BIS(AZIRIDINE) (AT -105 DEG.C) 981051411 New Structure Name/Conformational Index: DIYPUW RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN C1 #2 CONN N1 #3 NC=O C2 #4 CR3R C3 #5 CR3R H21 #6 HC H22 #7 HC H31 #8 HC H32 #9 HC N1B #10 NC=O C2B #11 CR3R C3B #12 CR3R H21B #13 HC H22B #14 HC H31B #15 HC H32B #16 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 C1 #2 3 N1 #3 10 C2 #4 22 C3 #5 22 H21 #6 5 H22 #7 5 H31 #8 5 H32 #9 5 N1B #10 10 C2B #11 22 C3B #12 22 H21B #13 5 H22B #14 5 H31B #15 5 H32B #16 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 H21 #6 0.000 H22 #7 0.000 H31 #8 0.000 H32 #9 0.000 N1B #10 0.000 C2B #11 0.000 C3B #12 0.000 H21B #13 0.000 H22B #14 0.000 H31B #15 0.000 H32B #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 C1 #2 0.690 N1 #3 -0.358 C2 #4 -0.051 C3 #5 -0.051 H21 #6 0.100 H22 #7 0.100 H31 #8 0.100 H32 #9 0.100 N1B #10 -0.358 C2B #11 -0.051 C3B #12 -0.051 H21B #13 0.100 H22B #14 0.100 H31B #15 0.100 H32B #16 0.100 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 22.27500 Bond Stretching 1.51970 Angle Bending 1.58163 Out-of-Plane Bending -8.05646 Stretch-Bend -0.95079 Bond Torsion Rotatable Bonds 17.15794 Ring Bonds 2.80343 Total Torsion 19.96137 Nonbonded vdW Repulsion 14.05247 vdW Attraction -8.45332 Net vdW 5.59915 Electrostatic 2.62040 RMS gradient = 2.54E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 7 3 0 1.230 1.222 0.008 0.057 12.950 C1 #2 N1 #3 3 10 0 1.403 1.369 0.034 0.458 5.829 C1 #2 N1B #10 3 10 0 1.403 1.369 0.034 0.456 5.829 N1 #3 C2 #4 10 22 0 1.435 1.418 0.017 0.102 4.970 N1 #3 C3 #5 10 22 0 1.435 1.418 0.017 0.102 4.970 C2 #4 C3 #5 22 22 0 1.484 1.499 -0.015 0.068 3.969 C2 #4 H21 #6 22 5 0 1.080 1.082 -0.002 0.001 5.191 C2 #4 H22 #7 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #5 H31 #8 22 5 0 1.080 1.082 -0.002 0.001 5.191 C3 #5 H32 #9 22 5 0 1.082 1.082 0.000 0.000 5.191 N1B #10 C2B #11 10 22 0 1.435 1.418 0.017 0.102 4.970 N1B #10 C3B #12 10 22 0 1.435 1.418 0.017 0.102 4.970 C2B #11 C3B #12 22 22 0 1.484 1.499 -0.015 0.068 3.969 C2B #11 H21B #13 22 5 0 1.080 1.082 -0.002 0.001 5.191 C2B #11 H22B #14 22 5 0 1.082 1.082 0.000 0.000 5.191 C3B #12 H31B #15 22 5 0 1.080 1.082 -0.002 0.001 5.191 C3B #12 H32B #16 22 5 0 1.082 1.082 0.000 0.000 5.191 TOTAL BOND STRAIN ENERGY = 1.5197 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 124.700 127.152 -2.452 0.122 0.907 O1 C1 #2 N1B 7 3 10 0 124.697 127.152 -2.455 0.122 0.907 N1 C1 #2 N1B 10 3 10 0 110.603 114.923 -4.320 0.679 1.612 C1 N1 #3 C2 3 10 22 0 120.159 120.929 -0.770 0.013 0.975 C1 N1 #3 C3 3 10 22 0 120.161 120.929 -0.768 0.013 0.975 C2 N1 #3 C3 22 10 22 3 62.252 58.894 3.358 0.049 0.202 N1 C2 #4 C3 10 22 22 3 58.876 60.603 -1.727 0.012 0.184 N1 C2 #4 H21 10 22 5 0 113.308 113.806 -0.498 0.004 0.658 N1 C2 #4 H22 10 22 5 0 115.541 113.806 1.735 0.043 0.658 C3 C2 #4 H21 22 22 5 0 119.400 117.875 1.525 0.029 0.583 C3 C2 #4 H22 22 22 5 0 119.173 117.875 1.298 0.021 0.583 H21 C2 #4 H22 5 22 5 0 116.810 114.938 1.872 0.018 0.242 N1 C3 #5 C2 10 22 22 3 58.871 60.603 -1.732 0.012 0.184 N1 C3 #5 H31 10 22 5 0 113.304 113.806 -0.502 0.004 0.658 N1 C3 #5 H32 10 22 5 0 115.529 113.806 1.723 0.042 0.658 C2 C3 #5 H31 22 22 5 0 119.407 117.875 1.532 0.030 0.583 C2 C3 #5 H32 22 22 5 0 119.170 117.875 1.295 0.021 0.583 H31 C3 #5 H32 5 22 5 0 116.815 114.938 1.877 0.018 0.242 C1 N1B #10 C2B 3 10 22 0 120.163 120.929 -0.766 0.013 0.975 C1 N1B #10 C3B 3 10 22 0 120.161 120.929 -0.768 0.013 0.975 C2B N1B #10 C3B 22 10 22 3 62.255 58.894 3.361 0.049 0.202 N1B C2B #11 C3B 10 22 22 3 58.873 60.603 -1.730 0.012 0.184 N1B C2B #11 H21B 10 22 5 0 113.307 113.806 -0.499 0.004 0.658 N1B C2B #11 H22B 10 22 5 0 115.532 113.806 1.726 0.042 0.658 C3B C2B #11 H21B 22 22 5 0 119.408 117.875 1.533 0.030 0.583 C3B C2B #11 H22B 22 22 5 0 119.170 117.875 1.295 0.021 0.583 H21B C2B #11 H22B 5 22 5 0 116.811 114.938 1.873 0.018 0.242 N1B C3B #12 C2B 10 22 22 3 58.872 60.603 -1.731 0.012 0.184 N1B C3B #12 H31B 10 22 5 0 113.306 113.806 -0.500 0.004 0.658 N1B C3B #12 H32B 10 22 5 0 115.537 113.806 1.731 0.043 0.658 C2B C3B #12 H31B 22 22 5 0 119.399 117.875 1.524 0.029 0.583 C2B C3B #12 H32B 22 22 5 0 119.169 117.875 1.294 0.021 0.583 H31B C3B #12 H32B 5 22 5 0 116.817 114.938 1.879 0.018 0.242 TOTAL ANGLE STRAIN ENERGY = 1.5816 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #2 N1 7 3 10 0 124.700 -2.452 0.008 -0.038 0.771 N1 C1 #2 O1 10 3 7 0 124.700 -2.452 0.034 -0.074 0.353 O1 C1 #2 N1B 7 3 10 0 124.697 -2.455 0.008 -0.038 0.771 N1B C1 #2 O1 10 3 7 0 124.697 -2.455 0.034 -0.074 0.353 N1 C1 #2 N1B 10 3 10 0 110.603 -4.320 0.034 -0.389 1.050 N1B C1 #2 N1 10 3 10 0 110.603 -4.320 0.034 -0.389 1.050 C1 N1 #3 C2 3 10 22 0 120.159 -0.770 0.034 -0.020 0.300 C2 N1 #3 C1 22 10 3 0 120.159 -0.770 0.017 -0.010 0.300 C1 N1 #3 C3 3 10 22 0 120.161 -0.768 0.034 -0.020 0.300 C3 N1 #3 C1 22 10 3 0 120.161 -0.768 0.017 -0.010 0.300 C2 N1 #3 C3 22 10 22 5 62.252 3.358 0.017 0.043 0.300 C3 N1 #3 C2 22 10 22 5 62.252 3.358 0.017 0.044 0.300 N1 C2 #4 C3 10 22 22 5 58.876 -1.727 0.017 -0.022 0.300 C3 C2 #4 N1 22 22 10 5 58.876 -1.727 -0.015 0.020 0.300 N1 C2 #4 H21 10 22 5 0 113.308 -0.498 0.017 -0.006 0.300 H21 C2 #4 N1 5 22 10 0 113.308 -0.498 -0.002 0.000 0.100 N1 C2 #4 H22 10 22 5 0 115.541 1.735 0.017 0.022 0.300 H22 C2 #4 N1 5 22 10 0 115.541 1.735 0.000 0.000 0.100 C3 C2 #4 H21 22 22 5 0 119.400 1.525 -0.015 -0.006 0.108 H21 C2 #4 C3 5 22 22 0 119.400 1.525 -0.002 -0.001 0.181 C3 C2 #4 H22 22 22 5 0 119.173 1.298 -0.015 -0.005 0.108 H22 C2 #4 C3 5 22 22 0 119.173 1.298 0.000 0.000 0.181 H21 C2 #4 H22 5 22 5 0 116.810 1.872 -0.002 -0.002 0.254 H22 C2 #4 H21 5 22 5 0 116.810 1.872 0.000 0.000 0.254 N1 C3 #5 C2 10 22 22 5 58.871 -1.732 0.017 -0.022 0.300 C2 C3 #5 N1 22 22 10 5 58.871 -1.732 -0.015 0.020 0.300 N1 C3 #5 H31 10 22 5 0 113.304 -0.502 0.017 -0.007 0.300 H31 C3 #5 N1 5 22 10 0 113.304 -0.502 -0.002 0.000 0.100 N1 C3 #5 H32 10 22 5 0 115.529 1.723 0.017 0.022 0.300 H32 C3 #5 N1 5 22 10 0 115.529 1.723 0.000 0.000 0.100 C2 C3 #5 H31 22 22 5 0 119.407 1.532 -0.015 -0.006 0.108 H31 C3 #5 C2 5 22 22 0 119.407 1.532 -0.002 -0.001 0.181 C2 C3 #5 H32 22 22 5 0 119.170 1.295 -0.015 -0.005 0.108 H32 C3 #5 C2 5 22 22 0 119.170 1.295 0.000 0.000 0.181 H31 C3 #5 H32 5 22 5 0 116.815 1.877 -0.002 -0.002 0.254 H32 C3 #5 H31 5 22 5 0 116.815 1.877 0.000 0.000 0.254 C1 N1B #10 C2B 3 10 22 0 120.163 -0.766 0.034 -0.020 0.300 C2B N1B #10 C1 22 10 3 0 120.163 -0.766 0.017 -0.010 0.300 C1 N1B #10 C3B 3 10 22 0 120.161 -0.768 0.034 -0.020 0.300 C3B N1B #10 C1 22 10 3 0 120.161 -0.768 0.017 -0.010 0.300 C2B N1B #10 C3B 22 10 22 5 62.255 3.361 0.017 0.043 0.300 C3B N1B #10 C2B 22 10 22 5 62.255 3.361 0.017 0.043 0.300 N1B C2B #11 C3B 10 22 22 5 58.873 -1.730 0.017 -0.022 0.300 C3B C2B #11 N1B 22 22 10 5 58.873 -1.730 -0.015 0.020 0.300 N1B C2B #11 H21B 10 22 5 0 113.307 -0.499 0.017 -0.006 0.300 H21B C2B #11 N1B 5 22 10 0 113.307 -0.499 -0.002 0.000 0.100 N1B C2B #11 H22B 10 22 5 0 115.532 1.726 0.017 0.022 0.300 H22B C2B #11 N1B 5 22 10 0 115.532 1.726 0.000 0.000 0.100 C3B C2B #11 H21B 22 22 5 0 119.408 1.533 -0.015 -0.006 0.108 H21B C2B #11 C3B 5 22 22 0 119.408 1.533 -0.002 -0.001 0.181 C3B C2B #11 H22B 22 22 5 0 119.170 1.295 -0.015 -0.005 0.108 H22B C2B #11 C3B 5 22 22 0 119.170 1.295 0.000 0.000 0.181 H21B C2B #11 H22B 5 22 5 0 116.811 1.873 -0.002 -0.002 0.254 H22B C2B #11 H21B 5 22 5 0 116.811 1.873 0.000 0.000 0.254 N1B C3B #12 C2B 10 22 22 5 58.872 -1.731 0.017 -0.022 0.300 C2B C3B #12 N1B 22 22 10 5 58.872 -1.731 -0.015 0.020 0.300 N1B C3B #12 H31B 10 22 5 0 113.306 -0.500 0.017 -0.006 0.300 H31B C3B #12 N1B 5 22 10 0 113.306 -0.500 -0.002 0.000 0.100 N1B C3B #12 H32B 10 22 5 0 115.537 1.731 0.017 0.022 0.300 H32B C3B #12 N1B 5 22 10 0 115.537 1.731 0.000 0.000 0.100 C2B C3B #12 H31B 22 22 5 0 119.399 1.524 -0.015 -0.006 0.108 H31B C3B #12 C2B 5 22 22 0 119.399 1.524 -0.002 -0.001 0.181 C2B C3B #12 H32B 22 22 5 0 119.169 1.294 -0.015 -0.005 0.108 H32B C3B #12 C2B 5 22 22 0 119.169 1.294 0.000 0.000 0.181 H31B C3B #12 H32B 5 22 5 0 116.817 1.879 -0.002 -0.002 0.254 H32B C3B #12 H31B 5 22 5 0 116.817 1.879 0.000 0.000 0.254 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9508 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 N1 N1B #10 7 3 10 10 0.000 0.000 0.113 O1 C1 N1B N1 #3 7 3 10 10 0.000 0.000 0.113 N1 C1 N1B O1 #1 10 3 10 7 0.000 0.000 0.113 C1 N1 C2 C3 #5 3 10 22 22 -55.968 -1.373 -0.020 C1 N1 C3 C2 #4 3 10 22 22 55.970 -1.373 -0.020 C2 N1 C3 C1 #2 22 10 22 3 -54.062 -1.281 -0.020 C1 N1B C2B C3B #12 3 10 22 22 -55.970 -1.373 -0.020 C1 N1B C3B C2B #11 3 10 22 22 55.969 -1.373 -0.020 C2B N1B C3B C1 #2 22 10 22 3 -54.058 -1.281 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -8.0565 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 N1 #3 C2 7 3 10 22 0 -36.715 2.144 0.000 6.000 0.000 O1 C1 #2 N1 #3 C3 7 3 10 22 0 36.719 2.145 0.000 6.000 0.000 O1 C1 #2 N1B #10 C2B 7 3 10 22 0 -36.721 2.145 0.000 6.000 0.000 O1 C1 #2 N1B #10 C3B 7 3 10 22 0 36.718 2.145 0.000 6.000 0.000 C1 N1 #3 C2 #4 C3 3 10 22 22 0 110.544 0.000 0.000 0.000 0.000 C1 N1 #3 C2 #4 H21 3 10 22 5 0 -138.093 0.000 0.000 0.000 0.000 C1 N1 #3 C2 #4 H22 3 10 22 5 0 0.512 0.000 0.000 0.000 0.000 C1 N1 #3 C3 #5 C2 3 10 22 22 0 -110.540 0.000 0.000 0.000 0.000 C1 N1 #3 C3 #5 H31 3 10 22 5 0 138.088 0.000 0.000 0.000 0.000 C1 N1 #3 C3 #5 H32 3 10 22 5 0 -0.507 0.000 0.000 0.000 0.000 C1 N1B #10 C2B #11 C3B 3 10 22 22 0 110.544 0.000 0.000 0.000 0.000 C1 N1B #10 C2B #11 H21B 3 10 22 5 0 -138.085 0.000 0.000 0.000 0.000 C1 N1B #10 C2B #11 H22B 3 10 22 5 0 0.512 0.000 0.000 0.000 0.000 C1 N1B #10 C3B #12 C2B 3 10 22 22 0 -110.546 0.000 0.000 0.000 0.000 C1 N1B #10 C3B #12 H31B 3 10 22 5 0 138.092 0.000 0.000 0.000 0.000 C1 N1B #10 C3B #12 H32B 3 10 22 5 0 -0.518 0.000 0.000 0.000 0.000 N1 C1 #2 N1B #10 C2B 10 3 10 22 0 143.282 2.145 0.000 6.000 0.000 N1 C1 #2 N1B #10 C3B 10 3 10 22 0 -143.280 2.145 0.000 6.000 0.000 N1 C2 #4 C3 #5 H31 10 22 22 5 0 100.959 0.182 0.000 0.000 0.236 N1 C2 #4 C3 #5 H32 10 22 22 5 0 -103.856 0.196 0.000 0.000 0.236 N1 C3 #5 C2 #4 H21 10 22 22 5 0 -100.970 0.182 0.000 0.000 0.236 N1 C3 #5 C2 #4 H22 10 22 22 5 0 103.872 0.196 0.000 0.000 0.236 C2 N1 #3 C1 #2 N1B 22 10 3 10 0 143.282 2.145 0.000 6.000 0.000 C2 N1 #3 C3 #5 H31 22 10 22 5 0 -111.372 0.000 0.000 0.000 0.000 C2 N1 #3 C3 #5 H32 22 10 22 5 0 110.033 0.000 0.000 0.000 0.000 C3 N1 #3 C1 #2 N1B 22 10 3 10 0 -143.284 2.145 0.000 6.000 0.000 C3 N1 #3 C2 #4 H21 22 10 22 5 0 111.363 0.000 0.000 0.000 0.000 C3 N1 #3 C2 #4 H22 22 10 22 5 0 -110.032 0.000 0.000 0.000 0.000 H21 C2 #4 C3 #5 H31 5 22 22 5 0 -0.011 0.236 0.000 0.000 0.236 H21 C2 #4 C3 #5 H32 5 22 22 5 0 155.174 0.086 0.000 0.000 0.236 H22 C2 #4 C3 #5 H31 5 22 22 5 0 -155.169 0.086 0.000 0.000 0.236 H22 C2 #4 C3 #5 H32 5 22 22 5 0 0.016 0.236 0.000 0.000 0.236 N1B C2B #11 C3B #12 H31B 10 22 22 5 0 100.967 0.182 0.000 0.000 0.236 N1B C2B #11 C3B #12 H32B 10 22 22 5 0 -103.867 0.196 0.000 0.000 0.236 N1B C3B #12 C2B #11 H21B 10 22 22 5 0 -100.965 0.182 0.000 0.000 0.236 N1B C3B #12 C2B #11 H22B 10 22 22 5 0 103.861 0.196 0.000 0.000 0.236 C2B N1B #10 C3B #12 H31B 22 10 22 5 0 -111.362 0.000 0.000 0.000 0.000 C2B N1B #10 C3B #12 H32B 22 10 22 5 0 110.028 0.000 0.000 0.000 0.000 C3B N1B #10 C2B #11 H21B 22 10 22 5 0 111.371 0.000 0.000 0.000 0.000 C3B N1B #10 C2B #11 H22B 22 10 22 5 0 -110.032 0.000 0.000 0.000 0.000 H21B C2B #11 C3B #12 H31B 5 22 22 5 0 0.003 0.236 0.000 0.000 0.236 H21B C2B #11 C3B #12 H32B 5 22 22 5 0 155.169 0.086 0.000 0.000 0.236 H22B C2B #11 C3B #12 H31B 5 22 22 5 0 -155.172 0.086 0.000 0.000 0.236 H22B C2B #11 C3B #12 H32B 5 22 22 5 0 -0.006 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 19.9614 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.377 5.599 14.052 -8.453 2.620 17.158 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #1 2.920 0.668 1.363 -0.695 2.438 3.776 0.066 C3 #5 O1 #1 2.920 0.668 1.362 -0.695 2.437 3.776 0.066 H21 #6 C1 #2 3.293 -0.010 0.094 -0.104 5.141 3.633 0.027 H22 #7 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036 H22 #7 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027 H31 #8 C1 #2 3.292 -0.010 0.094 -0.104 5.141 3.633 0.027 H31 #8 H21 #6 2.545 0.026 0.144 -0.118 0.960 2.970 0.022 H31 #8 H22 #7 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022 H32 #9 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036 H32 #9 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027 H32 #9 H21 #6 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022 H32 #9 H22 #7 2.539 0.028 0.148 -0.120 0.962 2.970 0.022 N1B #10 C2 #4 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070 N1B #10 C3 #5 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070 N1B #10 H22 #7 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030 N1B #10 H32 #9 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030 C2B #11 O1 #1 2.920 0.668 1.363 -0.695 2.438 3.776 0.066 C2B #11 N1 #3 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070 C3B #12 O1 #1 2.920 0.668 1.363 -0.695 2.438 3.776 0.066 C3B #12 N1 #3 3.568 -0.026 0.239 -0.265 1.257 3.938 0.070 H21B #13 C1 #2 3.292 -0.010 0.094 -0.104 5.141 3.633 0.027 H22B #14 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036 H22B #14 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027 H22B #14 N1 #3 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030 H31B #15 C1 #2 3.292 -0.010 0.094 -0.104 5.141 3.633 0.027 H31B #15 H21B #13 2.545 0.026 0.144 -0.118 0.960 2.970 0.022 H31B #15 H22B #14 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022 H32B #16 O1 #1 2.648 0.183 0.473 -0.290 -7.015 3.280 0.036 H32B #16 C1 #2 2.617 0.703 1.160 -0.457 6.443 3.633 0.027 H32B #16 N1 #3 3.850 -0.025 0.011 -0.036 -3.048 3.563 0.030 H32B #16 H21B #13 3.139 -0.019 0.011 -0.030 0.781 2.970 0.022 H32B #16 H22B #14 2.539 0.028 0.148 -0.120 0.962 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (1R)-2-ACETYL-9-AZABICYCLO(4.2.1)NON-2-ENE HYDROCHLORIDE (C 981051411 New Structure Name/Conformational Index: DIZPUX RING 1 HAS 2 SUBRINGS SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CR N1 #2 NR+ C1 #3 CR C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR C7 #9 C=C C8 #10 C=C C9 #11 C=OR C10 #12 CR H11 #13 HNR+ H12 #14 HNR+ H1 #15 HC H21 #16 HC H22 #17 HC H31 #18 HC H32 #19 HC H4 #20 HC H51 #21 HC H52 #22 HC H61 #23 HC H62 #24 HC H7 #25 HC H101 #26 HC H102 #27 HC H103 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 N1 #2 34 C1 #3 1 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1 C7 #9 2 C8 #10 2 C9 #11 3 C10 #12 1 H11 #13 36 H12 #14 36 H1 #15 5 H21 #16 5 H22 #17 5 H31 #18 5 H32 #19 5 H4 #20 5 H51 #21 5 H52 #22 5 H61 #23 5 H62 #24 5 H7 #25 5 H101 #26 5 H102 #27 5 H103 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 1.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 H11 #13 0.000 H12 #14 0.000 H1 #15 0.000 H21 #16 0.000 H22 #17 0.000 H31 #18 0.000 H32 #19 0.000 H4 #20 0.000 H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000 H7 #25 0.000 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 N1 #2 -0.906 C1 #3 0.641 C2 #4 0.000 C3 #5 0.000 C4 #6 0.503 C5 #7 0.000 C6 #8 0.138 C7 #9 -0.288 C8 #10 -0.124 C9 #11 0.495 C10 #12 0.061 H11 #13 0.450 H12 #14 0.450 H1 #15 0.000 H21 #16 0.000 H22 #17 0.000 H31 #18 0.000 H32 #19 0.000 H4 #20 0.000 H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000 H7 #25 0.150 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 9.74057 Bond Stretching 2.00704 Angle Bending 9.80832 Out-of-Plane Bending 0.01556 Stretch-Bend 0.02090 Bond Torsion Rotatable Bonds -1.06628 Ring Bonds 1.09061 Total Torsion 0.02433 Nonbonded vdW Repulsion 44.39442 vdW Attraction -27.35201 Net vdW 17.04241 Electrostatic -19.17799 RMS gradient = 2.85E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C9 #11 7 3 0 1.230 1.222 0.008 0.061 12.950 N1 #2 C1 #3 34 1 0 1.502 1.480 0.022 0.128 3.844 N1 #2 C4 #6 34 1 0 1.490 1.480 0.010 0.027 3.844 N1 #2 H11 #13 34 36 0 1.029 1.028 0.001 0.000 6.163 N1 #2 H12 #14 34 36 0 1.029 1.028 0.001 0.000 6.163 C1 #3 C2 #4 1 1 0 1.536 1.508 0.028 0.227 4.258 C1 #3 C8 #10 1 2 0 1.510 1.482 0.028 0.246 4.539 C1 #3 H1 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #4 C3 #5 1 1 0 1.528 1.508 0.020 0.118 4.258 C2 #4 H21 #16 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #4 H22 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #5 C4 #6 1 1 0 1.520 1.508 0.012 0.047 4.258 C3 #5 H31 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #5 H32 #19 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #6 C5 #7 1 1 0 1.530 1.508 0.022 0.148 4.258 C4 #6 H4 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #7 C6 #8 1 1 0 1.533 1.508 0.025 0.180 4.258 C5 #7 H51 #21 1 5 0 1.098 1.093 0.005 0.009 4.766 C5 #7 H52 #22 1 5 0 1.098 1.093 0.005 0.009 4.766 C6 #8 C7 #9 1 2 0 1.505 1.482 0.023 0.165 4.539 C6 #8 H61 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #8 H62 #24 1 5 0 1.098 1.093 0.005 0.010 4.766 C7 #9 C8 #10 2 2 0 1.348 1.333 0.015 0.154 9.505 C7 #9 H7 #25 2 5 0 1.091 1.083 0.008 0.023 5.170 C8 #10 C9 #11 2 3 1 1.503 1.468 0.035 0.366 4.565 C9 #11 C10 #12 3 1 0 1.507 1.492 0.015 0.066 4.190 C10 #12 H101 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #12 H102 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #12 H103 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.0070 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #2 C4 1 34 1 0 106.865 112.251 -5.386 0.569 0.862 C1 N1 #2 H11 1 34 36 0 108.662 111.206 -2.544 0.083 0.576 C1 N1 #2 H12 1 34 36 0 111.133 111.206 -0.073 0.000 0.576 C4 N1 #2 H11 1 34 36 0 110.349 111.206 -0.857 0.009 0.576 C4 N1 #2 H12 1 34 36 0 113.687 111.206 2.481 0.076 0.576 H11 N1 #2 H12 36 34 36 0 106.089 107.787 -1.698 0.037 0.578 N1 C1 #3 C2 34 1 1 0 103.340 106.493 -3.153 0.263 1.179 N1 C1 #3 C8 34 1 2 0 111.079 111.817 -0.738 0.013 1.066 N1 C1 #3 H1 34 1 5 0 105.485 106.224 -0.739 0.010 0.872 C2 C1 #3 C8 1 1 2 0 113.454 109.445 4.009 0.252 0.736 C2 C1 #3 H1 1 1 5 0 109.444 110.549 -1.105 0.017 0.636 C8 C1 #3 H1 2 1 5 0 113.293 110.292 3.001 0.122 0.632 C1 C2 #4 C3 1 1 1 0 106.735 109.608 -2.873 0.157 0.851 C1 C2 #4 H21 1 1 5 0 112.738 110.549 2.189 0.066 0.636 C1 C2 #4 H22 1 1 5 0 110.210 110.549 -0.339 0.002 0.636 C3 C2 #4 H21 1 1 5 0 111.393 110.549 0.844 0.010 0.636 C3 C2 #4 H22 1 1 5 0 109.507 110.549 -1.042 0.015 0.636 H21 C2 #4 H22 5 1 5 0 106.269 108.836 -2.567 0.076 0.516 C2 C3 #5 C4 1 1 1 0 106.126 109.608 -3.482 0.232 0.851 C2 C3 #5 H31 1 1 5 0 112.391 110.549 1.842 0.047 0.636 C2 C3 #5 H32 1 1 5 0 108.902 110.549 -1.647 0.038 0.636 C4 C3 #5 H31 1 1 5 0 113.037 110.549 2.488 0.085 0.636 C4 C3 #5 H32 1 1 5 0 109.536 110.549 -1.013 0.014 0.636 H31 C3 #5 H32 5 1 5 0 106.799 108.836 -2.037 0.048 0.516 N1 C4 #6 C3 34 1 1 0 102.690 106.493 -3.803 0.384 1.179 N1 C4 #6 C5 34 1 1 0 110.047 106.493 3.554 0.318 1.179 N1 C4 #6 H4 34 1 5 0 106.872 106.224 0.648 0.008 0.872 C3 C4 #6 C5 1 1 1 0 115.628 109.608 6.020 0.648 0.851 C3 C4 #6 H4 1 1 5 0 111.571 110.549 1.022 0.014 0.636 C5 C4 #6 H4 1 1 5 0 109.511 110.549 -1.038 0.015 0.636 C4 C5 #7 C6 1 1 1 0 117.621 109.608 8.013 1.131 0.851 C4 C5 #7 H51 1 1 5 0 107.614 110.549 -2.935 0.123 0.636 C4 C5 #7 H52 1 1 5 0 109.124 110.549 -1.425 0.029 0.636 C6 C5 #7 H51 1 1 5 0 107.117 110.549 -3.432 0.168 0.636 C6 C5 #7 H52 1 1 5 0 108.947 110.549 -1.602 0.036 0.636 H51 C5 #7 H52 5 1 5 0 105.770 108.836 -3.066 0.109 0.516 C5 C6 #8 C7 1 1 2 0 117.246 109.445 7.801 0.929 0.736 C5 C6 #8 H61 1 1 5 0 110.733 110.549 0.184 0.000 0.636 C5 C6 #8 H62 1 1 5 0 106.807 110.549 -3.742 0.200 0.636 C7 C6 #8 H61 2 1 5 0 108.921 110.292 -1.371 0.026 0.632 C7 C6 #8 H62 2 1 5 0 107.146 110.292 -3.146 0.140 0.632 H61 C6 #8 H62 5 1 5 0 105.240 108.836 -3.596 0.150 0.516 C6 C7 #9 C8 1 2 2 0 126.842 122.141 4.701 0.315 0.672 C6 C7 #9 H7 1 2 5 0 113.061 120.108 -7.047 0.509 0.446 C8 C7 #9 H7 2 2 5 0 120.081 121.004 -0.923 0.010 0.535 C1 C8 #10 C7 1 2 2 0 124.988 122.141 2.847 0.117 0.672 C1 C8 #10 C9 1 2 3 1 114.071 116.104 -2.033 0.064 0.698 C7 C8 #10 C9 2 2 3 1 120.932 111.297 9.635 1.035 0.545 O1 C9 #11 C8 7 3 2 1 118.135 122.623 -4.488 0.426 0.936 O1 C9 #11 C10 7 3 1 0 121.403 124.410 -3.007 0.190 0.938 C8 C9 #11 C10 2 3 1 1 120.448 116.853 3.595 0.305 1.106 C9 C10 #12 H101 3 1 5 0 109.103 108.385 0.718 0.007 0.650 C9 C10 #12 H102 3 1 5 0 109.986 108.385 1.601 0.036 0.650 C9 C10 #12 H103 3 1 5 0 110.505 108.385 2.120 0.063 0.650 H101 C10 #12 H102 5 1 5 0 108.808 108.836 -0.028 0.000 0.516 H101 C10 #12 H103 5 1 5 0 107.576 108.836 -1.260 0.018 0.516 H102 C10 #12 H103 5 1 5 0 110.798 108.836 1.962 0.043 0.516 TOTAL ANGLE STRAIN ENERGY = 9.8083 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #2 C4 1 34 1 0 106.865 -5.386 0.022 -0.060 0.202 C4 N1 #2 C1 1 34 1 0 106.865 -5.386 0.010 -0.027 0.202 C1 N1 #2 H11 1 34 36 0 108.662 -2.544 0.022 -0.022 0.160 H11 N1 #2 C1 36 34 1 0 108.662 -2.544 0.001 0.000 -0.009 C1 N1 #2 H12 1 34 36 0 111.133 -0.073 0.022 -0.001 0.160 H12 N1 #2 C1 36 34 1 0 111.133 -0.073 0.001 0.000 -0.009 C4 N1 #2 H11 1 34 36 0 110.349 -0.857 0.010 -0.003 0.160 H11 N1 #2 C4 36 34 1 0 110.349 -0.857 0.001 0.000 -0.009 C4 N1 #2 H12 1 34 36 0 113.687 2.481 0.010 0.010 0.160 H12 N1 #2 C4 36 34 1 0 113.687 2.481 0.001 0.000 -0.009 H11 N1 #2 H12 36 34 36 0 106.089 -1.698 0.001 0.000 0.087 H12 N1 #2 H11 36 34 36 0 106.089 -1.698 0.001 0.000 0.087 N1 C1 #3 C2 34 1 1 0 103.340 -3.153 0.022 -0.076 0.436 C2 C1 #3 N1 1 1 34 0 103.340 -3.153 0.028 -0.052 0.236 N1 C1 #3 C8 34 1 2 0 111.079 -0.738 0.022 -0.012 0.300 C8 C1 #3 N1 2 1 34 0 111.079 -0.738 0.028 -0.016 0.300 N1 C1 #3 H1 34 1 5 0 105.485 -0.739 0.022 -0.014 0.342 H1 C1 #3 N1 5 1 34 0 105.485 -0.739 0.001 0.000 -0.003 C2 C1 #3 C8 1 1 2 0 113.454 4.009 0.028 0.038 0.136 C8 C1 #3 C2 2 1 1 0 113.454 4.009 0.028 0.056 0.197 C2 C1 #3 H1 1 1 5 0 109.444 -1.105 0.028 -0.018 0.227 H1 C1 #3 C2 5 1 1 0 109.444 -1.105 0.001 0.000 0.070 C8 C1 #3 H1 2 1 5 0 113.293 3.001 0.028 0.050 0.234 H1 C1 #3 C8 5 1 2 0 113.293 3.001 0.001 0.000 0.088 C1 C2 #4 C3 1 1 1 0 106.735 -2.873 0.028 -0.042 0.206 C3 C2 #4 C1 1 1 1 0 106.735 -2.873 0.020 -0.030 0.206 C1 C2 #4 H21 1 1 5 0 112.738 2.189 0.028 0.035 0.227 H21 C2 #4 C1 5 1 1 0 112.738 2.189 0.003 0.001 0.070 C1 C2 #4 H22 1 1 5 0 110.210 -0.339 0.028 -0.005 0.227 H22 C2 #4 C1 5 1 1 0 110.210 -0.339 0.004 0.000 0.070 C3 C2 #4 H21 1 1 5 0 111.393 0.844 0.020 0.010 0.227 H21 C2 #4 C3 5 1 1 0 111.393 0.844 0.003 0.000 0.070 C3 C2 #4 H22 1 1 5 0 109.507 -1.042 0.020 -0.012 0.227 H22 C2 #4 C3 5 1 1 0 109.507 -1.042 0.004 -0.001 0.070 H21 C2 #4 H22 5 1 5 0 106.269 -2.567 0.003 -0.002 0.115 H22 C2 #4 H21 5 1 5 0 106.269 -2.567 0.004 -0.003 0.115 C2 C3 #5 C4 1 1 1 0 106.126 -3.482 0.020 -0.036 0.206 C4 C3 #5 C2 1 1 1 0 106.126 -3.482 0.012 -0.023 0.206 C2 C3 #5 H31 1 1 5 0 112.391 1.842 0.020 0.021 0.227 H31 C3 #5 C2 5 1 1 0 112.391 1.842 0.002 0.000 0.070 C2 C3 #5 H32 1 1 5 0 108.902 -1.647 0.020 -0.019 0.227 H32 C3 #5 C2 5 1 1 0 108.902 -1.647 0.004 -0.001 0.070 C4 C3 #5 H31 1 1 5 0 113.037 2.488 0.012 0.018 0.227 H31 C3 #5 C4 5 1 1 0 113.037 2.488 0.002 0.001 0.070 C4 C3 #5 H32 1 1 5 0 109.536 -1.013 0.012 -0.007 0.227 H32 C3 #5 C4 5 1 1 0 109.536 -1.013 0.004 -0.001 0.070 H31 C3 #5 H32 5 1 5 0 106.799 -2.037 0.002 -0.001 0.115 H32 C3 #5 H31 5 1 5 0 106.799 -2.037 0.004 -0.003 0.115 N1 C4 #6 C3 34 1 1 0 102.690 -3.803 0.010 -0.042 0.436 C3 C4 #6 N1 1 1 34 0 102.690 -3.803 0.012 -0.028 0.236 N1 C4 #6 C5 34 1 1 0 110.047 3.554 0.010 0.039 0.436 C5 C4 #6 N1 1 1 34 0 110.047 3.554 0.022 0.047 0.236 N1 C4 #6 H4 34 1 5 0 106.872 0.648 0.010 0.006 0.342 H4 C4 #6 N1 5 1 34 0 106.872 0.648 0.002 0.000 -0.003 C3 C4 #6 C5 1 1 1 0 115.628 6.020 0.012 0.039 0.206 C5 C4 #6 C3 1 1 1 0 115.628 6.020 0.022 0.070 0.206 C3 C4 #6 H4 1 1 5 0 111.571 1.022 0.012 0.007 0.227 H4 C4 #6 C3 5 1 1 0 111.571 1.022 0.002 0.000 0.070 C5 C4 #6 H4 1 1 5 0 109.511 -1.038 0.022 -0.013 0.227 H4 C4 #6 C5 5 1 1 0 109.511 -1.038 0.002 0.000 0.070 C4 C5 #7 C6 1 1 1 0 117.621 8.013 0.022 0.093 0.206 C6 C5 #7 C4 1 1 1 0 117.621 8.013 0.025 0.103 0.206 C4 C5 #7 H51 1 1 5 0 107.614 -2.935 0.022 -0.038 0.227 H51 C5 #7 C4 5 1 1 0 107.614 -2.935 0.005 -0.003 0.070 C4 C5 #7 H52 1 1 5 0 109.124 -1.425 0.022 -0.018 0.227 H52 C5 #7 C4 5 1 1 0 109.124 -1.425 0.005 -0.001 0.070 C6 C5 #7 H51 1 1 5 0 107.117 -3.432 0.025 -0.049 0.227 H51 C5 #7 C6 5 1 1 0 107.117 -3.432 0.005 -0.003 0.070 C6 C5 #7 H52 1 1 5 0 108.947 -1.602 0.025 -0.023 0.227 H52 C5 #7 C6 5 1 1 0 108.947 -1.602 0.005 -0.001 0.070 H51 C5 #7 H52 5 1 5 0 105.770 -3.066 0.005 -0.004 0.115 H52 C5 #7 H51 5 1 5 0 105.770 -3.066 0.005 -0.005 0.115 C5 C6 #8 C7 1 1 2 0 117.246 7.801 0.025 0.066 0.136 C7 C6 #8 C5 2 1 1 0 117.246 7.801 0.023 0.089 0.197 C5 C6 #8 H61 1 1 5 0 110.733 0.184 0.025 0.003 0.227 H61 C6 #8 C5 5 1 1 0 110.733 0.184 0.003 0.000 0.070 C5 C6 #8 H62 1 1 5 0 106.807 -3.742 0.025 -0.053 0.227 H62 C6 #8 C5 5 1 1 0 106.807 -3.742 0.005 -0.004 0.070 C7 C6 #8 H61 2 1 5 0 108.921 -1.371 0.023 -0.019 0.234 H61 C6 #8 C7 5 1 2 0 108.921 -1.371 0.003 -0.001 0.088 C7 C6 #8 H62 2 1 5 0 107.146 -3.146 0.023 -0.042 0.234 H62 C6 #8 C7 5 1 2 0 107.146 -3.146 0.005 -0.004 0.088 H61 C6 #8 H62 5 1 5 0 105.240 -3.596 0.003 -0.003 0.115 H62 C6 #8 H61 5 1 5 0 105.240 -3.596 0.005 -0.006 0.115 C6 C7 #9 C8 1 2 2 0 126.842 4.701 0.023 0.055 0.203 C8 C7 #9 C6 2 2 1 0 126.842 4.701 0.015 0.037 0.207 C6 C7 #9 H7 1 2 5 0 113.061 -7.047 0.023 -0.087 0.215 H7 C7 #9 C6 5 2 1 0 113.061 -7.047 0.008 -0.018 0.128 C8 C7 #9 H7 2 2 5 0 120.081 -0.923 0.015 -0.007 0.207 H7 C7 #9 C8 5 2 2 0 120.081 -0.923 0.008 -0.003 0.157 C1 C8 #10 C7 1 2 2 0 124.988 2.847 0.028 0.041 0.203 C7 C8 #10 C1 2 2 1 0 124.988 2.847 0.015 0.023 0.207 C1 C8 #10 C9 1 2 3 2 114.071 -2.033 0.028 -0.035 0.244 C9 C8 #10 C1 3 2 1 2 114.071 -2.033 0.035 -0.052 0.292 C7 C8 #10 C9 2 2 3 2 120.932 9.635 0.015 0.057 0.155 C9 C8 #10 C7 3 2 2 2 120.932 9.635 0.035 0.094 0.112 O1 C9 #11 C8 7 3 2 1 118.135 -4.488 0.008 -0.073 0.794 C8 C9 #11 O1 2 3 7 1 118.135 -4.488 0.035 -0.083 0.214 O1 C9 #11 C10 7 3 1 0 121.403 -3.007 0.008 -0.053 0.856 C10 C9 #11 O1 1 3 7 0 121.403 -3.007 0.015 -0.017 0.154 C8 C9 #11 C10 2 3 1 2 120.448 3.595 0.035 0.128 0.409 C10 C9 #11 C8 1 3 2 2 120.448 3.595 0.015 0.033 0.246 C9 C10 #12 H101 3 1 5 0 109.103 0.718 0.015 0.004 0.157 H101 C10 #12 C9 5 1 3 0 109.103 0.718 0.001 0.000 0.115 C9 C10 #12 H102 3 1 5 0 109.986 1.601 0.015 0.009 0.157 H102 C10 #12 C9 5 1 3 0 109.986 1.601 0.000 0.000 0.115 C9 C10 #12 H103 3 1 5 0 110.505 2.120 0.015 0.013 0.157 H103 C10 #12 C9 5 1 3 0 110.505 2.120 0.000 0.000 0.115 H101 C10 #12 H102 5 1 5 0 108.808 -0.028 0.001 0.000 0.115 H102 C10 #12 H101 5 1 5 0 108.808 -0.028 0.000 0.000 0.115 H101 C10 #12 H103 5 1 5 0 107.576 -1.260 0.001 0.000 0.115 H103 C10 #12 H101 5 1 5 0 107.576 -1.260 0.000 0.000 0.115 H102 C10 #12 H103 5 1 5 0 110.798 1.962 0.000 0.000 0.115 H103 C10 #12 H102 5 1 5 0 110.798 1.962 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0209 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C6 C7 C8 H7 #25 1 2 2 5 1.348 0.001 0.013 C6 C7 H7 C8 #10 1 2 5 2 -1.172 0.000 0.013 C8 C7 H7 C6 #8 2 2 5 1 1.247 0.000 0.013 C1 C8 C7 C9 #11 1 2 2 3 0.949 0.001 0.026 C1 C8 C9 C7 #9 1 2 3 2 -0.852 0.000 0.026 C7 C8 C9 C1 #3 2 2 3 1 0.907 0.000 0.026 O1 C9 C8 C10 #12 7 3 2 1 1.166 0.004 0.138 O1 C9 C10 C8 #10 7 3 1 2 -1.205 0.004 0.138 C8 C9 C10 O1 #1 2 3 1 7 1.193 0.004 0.138 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0156 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C9 #11 C8 #10 C1 7 3 2 1 1 16.123 -0.501 -0.401 2.028 -0.318 O1 C9 #11 C8 #10 C7 7 3 2 2 1 -162.884 0.179 0.362 1.978 0.000 O1 C9 #11 C10 #12 H101 7 3 1 5 0 -15.820 0.800 0.659 -1.407 0.308 O1 C9 #11 C10 #12 H102 7 3 1 5 0 103.456 -0.824 0.659 -1.407 0.308 O1 C9 #11 C10 #12 H103 7 3 1 5 0 -133.901 -0.360 0.659 -1.407 0.308 N1 C1 #3 C2 #4 C3 34 1 1 1 5 -14.334 1.446 0.200 -0.800 1.500 N1 C1 #3 C2 #4 H21 34 1 1 5 0 -136.950 0.073 0.692 -0.530 0.278 N1 C1 #3 C2 #4 H22 34 1 1 5 0 104.499 -0.003 0.692 -0.530 0.278 N1 C1 #3 C8 #10 C7 34 1 2 2 0 56.868 -0.004 0.000 0.000 -0.650 N1 C1 #3 C8 #10 C9 34 1 2 3 2 -122.092 0.000 0.000 0.000 0.000 N1 C4 #6 C3 #5 C2 34 1 1 1 5 28.488 0.815 0.200 -0.800 1.500 N1 C4 #6 C3 #5 H31 34 1 1 5 0 152.118 0.048 0.692 -0.530 0.278 N1 C4 #6 C3 #5 H32 34 1 1 5 0 -88.926 -0.046 0.692 -0.530 0.278 N1 C4 #6 C5 #7 C6 34 1 1 1 0 -70.409 0.099 -0.647 0.550 0.590 N1 C4 #6 C5 #7 H51 34 1 1 5 0 168.616 0.010 0.692 -0.530 0.278 N1 C4 #6 C5 #7 H52 34 1 1 5 0 54.293 0.205 0.692 -0.530 0.278 C1 N1 #2 C4 #6 C3 1 34 1 1 5 -38.719 0.055 0.000 0.000 0.198 C1 N1 #2 C4 #6 C5 1 34 1 1 0 84.931 0.092 0.000 0.000 0.250 C1 N1 #2 C4 #6 H4 1 34 1 5 0 -156.241 0.084 0.000 0.000 0.247 C1 C2 #4 C3 #5 C4 1 1 1 1 5 -8.735 1.199 0.144 -0.547 1.126 C1 C2 #4 C3 #5 H31 1 1 1 5 0 -132.770 -0.001 0.639 -0.630 0.264 C1 C2 #4 C3 #5 H32 1 1 1 5 0 109.101 -0.105 0.639 -0.630 0.264 C1 C8 #10 C7 #9 C6 1 2 2 1 0 1.091 -0.399 -0.403 12.000 0.000 C1 C8 #10 C7 #9 H7 1 2 2 5 0 179.533 0.001 0.000 12.000 0.000 C1 C8 #10 C9 #11 C10 1 2 3 1 1 -165.230 0.209 0.136 1.798 0.630 C2 C1 #3 N1 #2 C4 1 1 34 1 5 33.174 0.083 0.000 0.000 0.198 C2 C1 #3 N1 #2 H11 1 1 34 36 0 -85.898 0.074 0.000 0.000 0.187 C2 C1 #3 N1 #2 H12 1 1 34 36 0 157.733 0.057 0.000 0.000 0.187 C2 C1 #3 C8 #10 C7 1 1 2 2 0 -59.031 -0.173 -0.494 0.274 -0.630 C2 C1 #3 C8 #10 C9 1 1 2 3 2 122.009 0.000 0.000 0.000 0.000 C2 C3 #5 C4 #6 C5 1 1 1 1 0 -91.362 0.909 0.103 0.681 0.332 C2 C3 #5 C4 #6 H4 1 1 1 5 0 142.625 0.015 0.639 -0.630 0.264 C3 C2 #4 C1 #3 C8 1 1 1 2 0 106.050 0.807 -0.295 0.438 0.584 C3 C2 #4 C1 #3 H1 1 1 1 5 0 -126.340 -0.022 0.639 -0.630 0.264 C3 C4 #6 N1 #2 H11 1 1 34 36 0 79.254 0.044 0.000 0.000 0.187 C3 C4 #6 N1 #2 H12 1 1 34 36 0 -161.702 0.040 0.000 0.000 0.187 C3 C4 #6 C5 #7 C6 1 1 1 1 0 45.338 0.479 0.103 0.681 0.332 C3 C4 #6 C5 #7 H51 1 1 1 5 0 -75.636 -0.151 0.639 -0.630 0.264 C3 C4 #6 C5 #7 H52 1 1 1 5 0 170.040 0.004 0.639 -0.630 0.264 C4 N1 #2 C1 #3 C8 1 34 1 2 0 -88.817 0.117 0.000 0.000 0.250 C4 N1 #2 C1 #3 H1 1 34 1 5 0 148.053 0.136 0.000 0.000 0.247 C4 C3 #5 C2 #4 H21 1 1 1 5 0 114.718 -0.075 0.639 -0.630 0.264 C4 C3 #5 C2 #4 H22 1 1 1 5 0 -128.025 -0.016 0.639 -0.630 0.264 C4 C5 #7 C6 #8 C7 1 1 1 2 0 60.409 0.111 -0.295 0.438 0.584 C4 C5 #7 C6 #8 H61 1 1 1 5 0 -65.387 -0.063 0.639 -0.630 0.264 C4 C5 #7 C6 #8 H62 1 1 1 5 0 -179.463 0.000 0.639 -0.630 0.264 C5 C4 #6 N1 #2 H11 1 1 34 36 0 -157.096 0.060 0.000 0.000 0.187 C5 C4 #6 N1 #2 H12 1 1 34 36 0 -38.052 0.055 0.000 0.000 0.187 C5 C4 #6 C3 #5 H31 1 1 1 5 0 32.269 0.526 0.639 -0.630 0.264 C5 C4 #6 C3 #5 H32 1 1 1 5 0 151.224 0.017 0.639 -0.630 0.264 C5 C6 #8 C7 #9 C8 1 1 2 2 0 -45.142 -0.374 -0.494 0.274 -0.630 C5 C6 #8 C7 #9 H7 1 1 2 5 0 136.323 0.307 0.075 0.000 0.358 C6 C5 #7 C4 #6 H4 1 1 1 5 0 172.393 0.002 0.639 -0.630 0.264 C6 C7 #9 C8 #10 C9 1 2 2 3 0 179.984 0.000 0.000 12.000 0.000 C7 C6 #8 C5 #7 H51 2 1 1 5 0 -178.359 0.000 0.321 -0.411 0.144 C7 C6 #8 C5 #7 H52 2 1 1 5 0 -64.381 -0.102 0.321 -0.411 0.144 C7 C8 #10 C1 #3 H1 2 2 1 5 0 175.388 -0.010 0.501 -0.410 -0.535 C7 C8 #10 C9 #11 C10 2 2 3 1 1 15.763 -0.613 -0.325 1.553 -0.487 C8 C1 #3 N1 #2 H11 2 1 34 36 0 152.111 0.111 0.000 0.000 0.250 C8 C1 #3 N1 #2 H12 2 1 34 36 0 35.742 0.088 0.000 0.000 0.250 C8 C1 #3 C2 #4 H21 2 1 1 5 0 -16.565 0.400 0.321 -0.411 0.144 C8 C1 #3 C2 #4 H22 2 1 1 5 0 -135.117 -0.035 0.321 -0.411 0.144 C8 C7 #9 C6 #8 H61 2 2 1 5 0 81.546 -0.267 0.501 -0.410 -0.535 C8 C7 #9 C6 #8 H62 2 2 1 5 0 -165.091 -0.096 0.501 -0.410 -0.535 C8 C9 #11 C10 #12 H101 2 3 1 5 2 165.578 0.016 0.000 0.000 0.115 C8 C9 #11 C10 #12 H102 2 3 1 5 2 -75.146 0.017 0.000 0.000 0.115 C8 C9 #11 C10 #12 H103 2 3 1 5 2 47.497 0.012 0.000 0.000 0.115 C9 C8 #10 C1 #3 H1 3 2 1 5 2 -3.572 -0.107 0.000 0.000 -0.108 C9 C8 #10 C7 #9 H7 3 2 2 5 0 -1.574 0.009 0.000 12.000 0.000 H11 N1 #2 C1 #3 H1 36 34 1 5 0 28.981 0.136 0.000 0.000 0.259 H11 N1 #2 C4 #6 H4 36 34 1 5 0 -38.268 0.075 0.000 0.000 0.259 H12 N1 #2 C1 #3 H1 36 34 1 5 0 -87.388 0.112 0.000 0.000 0.259 H12 N1 #2 C4 #6 H4 36 34 1 5 0 80.776 0.069 0.000 0.000 0.259 H1 C1 #3 C2 #4 H21 5 1 1 5 0 111.045 -0.819 0.284 -1.386 0.314 H1 C1 #3 C2 #4 H22 5 1 1 5 0 -7.507 0.561 0.284 -1.386 0.314 H21 C2 #4 C3 #5 H31 5 1 1 5 0 -9.316 0.541 0.284 -1.386 0.314 H21 C2 #4 C3 #5 H32 5 1 1 5 0 -127.446 -0.516 0.284 -1.386 0.314 H22 C2 #4 C3 #5 H31 5 1 1 5 0 107.940 -0.873 0.284 -1.386 0.314 H22 C2 #4 C3 #5 H32 5 1 1 5 0 -10.189 0.531 0.284 -1.386 0.314 H31 C3 #5 C4 #6 H4 5 1 1 5 0 -93.745 -1.060 0.284 -1.386 0.314 H32 C3 #5 C4 #6 H4 5 1 1 5 0 25.211 0.215 0.284 -1.386 0.314 H4 C4 #6 C5 #7 H51 5 1 1 5 0 51.419 -0.601 0.284 -1.386 0.314 H4 C4 #6 C5 #7 H52 5 1 1 5 0 -62.905 -0.890 0.284 -1.386 0.314 H51 C5 #7 C6 #8 H61 5 1 1 5 0 55.845 -0.724 0.284 -1.386 0.314 H51 C5 #7 C6 #8 H62 5 1 1 5 0 -58.230 -0.784 0.284 -1.386 0.314 H52 C5 #7 C6 #8 H61 5 1 1 5 0 169.823 -0.019 0.284 -1.386 0.314 H52 C5 #7 C6 #8 H62 5 1 1 5 0 55.748 -0.721 0.284 -1.386 0.314 H61 C6 #8 C7 #9 H7 5 1 2 5 0 -96.989 -0.313 -0.523 -0.228 0.208 H62 C6 #8 C7 #9 H7 5 1 2 5 0 16.374 -0.358 -0.523 -0.228 0.208 TOTAL TORSION STRAIN ENERGY = 0.0243 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -3.202 17.042 44.394 -27.352 -19.178 -1.066 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #2 O1 #1 3.743 -0.070 0.064 -0.133 45.206 3.717 0.070 C1 #3 O1 #1 2.736 1.450 2.467 -1.017 -32.670 3.747 0.067 C2 #4 O1 #1 3.970 -0.060 0.031 -0.091 0.000 3.747 0.067 C5 #7 C1 #3 3.126 0.459 1.065 -0.606 0.000 3.938 0.068 C5 #7 C2 #4 3.309 0.145 0.565 -0.420 0.000 3.938 0.068 C6 #8 N1 #2 3.178 0.317 0.857 -0.540 -9.659 3.914 0.070 C6 #8 C1 #3 3.117 0.482 1.100 -0.618 6.969 3.938 0.068 C6 #8 C2 #4 3.250 0.222 0.694 -0.472 0.000 3.938 0.068 C6 #8 C3 #5 3.084 0.571 1.233 -0.662 0.000 3.938 0.068 C7 #9 O1 #1 3.552 -0.024 0.206 -0.230 11.359 3.916 0.061 C7 #9 N1 #2 3.076 0.907 1.719 -0.813 20.800 4.055 0.068 C7 #9 C2 #4 3.160 0.652 1.344 -0.692 0.000 4.075 0.067 C7 #9 C3 #5 3.637 -0.005 0.274 -0.279 0.000 4.075 0.067 C7 #9 C4 #6 3.230 0.463 1.064 -0.601 -11.009 4.075 0.067 C8 #10 C3 #5 3.439 0.128 0.529 -0.401 0.000 4.075 0.067 C8 #10 C4 #6 3.174 0.609 1.281 -0.673 -4.811 4.075 0.067 C8 #10 C5 #7 3.168 0.625 1.306 -0.680 0.000 4.075 0.067 C9 #11 N1 #2 3.603 -0.037 0.212 -0.249 -30.550 3.938 0.070 C9 #11 C2 #4 3.660 -0.044 0.183 -0.227 0.000 3.961 0.068 C9 #11 C4 #6 4.578 -0.042 0.010 -0.052 17.849 3.961 0.068 C9 #11 C6 #8 3.919 -0.068 0.078 -0.145 4.290 3.961 0.068 C10 #12 C1 #3 3.919 -0.068 0.072 -0.140 2.454 3.938 0.068 C10 #12 C6 #8 4.471 -0.046 0.013 -0.059 0.619 3.938 0.068 C10 #12 C7 #9 2.982 1.416 2.419 -1.003 -1.444 4.075 0.067 H11 #13 C2 #4 2.784 0.052 0.242 -0.190 0.000 3.276 0.033 H11 #13 C3 #5 2.713 0.101 0.326 -0.225 0.000 3.276 0.033 H11 #13 C5 #7 3.344 -0.032 0.025 -0.058 0.000 3.276 0.033 H11 #13 C8 #10 3.317 -0.031 0.043 -0.074 -4.121 3.403 0.031 H12 #14 C2 #4 3.282 -0.033 0.032 -0.065 0.000 3.276 0.033 H12 #14 C3 #5 3.278 -0.033 0.033 -0.066 0.000 3.276 0.033 H12 #14 C5 #7 2.592 0.237 0.539 -0.302 0.000 3.276 0.033 H12 #14 C6 #8 3.287 -0.033 0.032 -0.065 6.189 3.276 0.033 H12 #14 C7 #9 3.034 -0.002 0.130 -0.132 -13.962 3.403 0.031 H12 #14 C8 #10 2.559 0.471 0.868 -0.397 -5.318 3.403 0.031 H12 #14 C9 #11 3.499 -0.029 0.015 -0.044 20.823 3.299 0.033 H1 #15 O1 #1 2.280 1.379 2.136 -0.757 0.000 3.280 0.036 H1 #15 C3 #5 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028 H1 #15 C4 #6 3.263 -0.011 0.095 -0.106 0.000 3.599 0.028 H1 #15 C7 #9 3.437 -0.009 0.084 -0.093 0.000 3.793 0.025 H1 #15 C9 #11 2.583 0.819 1.316 -0.498 0.000 3.633 0.027 H1 #15 H11 #13 2.184 0.181 0.388 -0.208 0.000 2.792 0.021 H1 #15 H12 #14 2.574 -0.013 0.059 -0.072 0.000 2.792 0.021 H21 #16 N1 #2 3.261 -0.016 0.090 -0.106 0.000 3.563 0.030 H21 #16 C4 #6 3.153 0.011 0.144 -0.133 0.000 3.599 0.028 H21 #16 C5 #7 3.620 -0.028 0.026 -0.054 0.000 3.599 0.028 H21 #16 C6 #8 3.106 0.026 0.172 -0.146 0.000 3.599 0.028 H21 #16 C7 #9 2.977 0.200 0.436 -0.236 0.000 3.793 0.025 H21 #16 C8 #10 2.610 1.041 1.589 -0.548 0.000 3.793 0.025 H21 #16 C9 #11 3.646 -0.027 0.026 -0.054 0.000 3.633 0.027 H21 #16 H1 #15 2.869 -0.021 0.033 -0.054 0.000 2.970 0.022 H22 #17 N1 #2 3.011 0.055 0.233 -0.178 0.000 3.563 0.030 H22 #17 C4 #6 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028 H22 #17 C8 #10 3.366 0.001 0.108 -0.107 0.000 3.793 0.025 H22 #17 H1 #15 2.283 0.240 0.477 -0.237 0.000 2.970 0.022 H31 #18 N1 #2 3.301 -0.020 0.078 -0.098 0.000 3.563 0.030 H31 #18 C1 #3 3.303 -0.016 0.082 -0.098 0.000 3.599 0.028 H31 #18 C5 #7 2.717 0.400 0.746 -0.346 0.000 3.599 0.028 H31 #18 C6 #8 2.999 0.074 0.257 -0.184 0.000 3.599 0.028 H31 #18 C7 #9 3.857 -0.024 0.020 -0.044 0.000 3.793 0.025 H31 #18 C8 #10 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025 H31 #18 H21 #16 2.351 0.154 0.350 -0.197 0.000 2.970 0.022 H31 #18 H22 #17 2.842 -0.020 0.038 -0.057 0.000 2.970 0.022 H32 #19 N1 #2 2.834 0.195 0.458 -0.263 0.000 3.563 0.030 H32 #19 C1 #3 3.106 0.025 0.172 -0.146 0.000 3.599 0.028 H32 #19 C5 #7 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H32 #19 H11 #13 2.796 -0.021 0.021 -0.042 0.000 2.792 0.021 H32 #19 H21 #16 2.936 -0.022 0.025 -0.047 0.000 2.970 0.022 H32 #19 H22 #17 2.257 0.281 0.536 -0.255 0.000 2.970 0.022 H4 #20 C1 #3 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028 H4 #20 C2 #4 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H4 #20 C6 #8 3.534 -0.028 0.035 -0.063 0.000 3.599 0.028 H4 #20 H11 #13 2.265 0.097 0.262 -0.164 0.000 2.792 0.021 H4 #20 H12 #14 2.570 -0.013 0.060 -0.073 0.000 2.792 0.021 H4 #20 H31 #18 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022 H4 #20 H32 #19 2.334 0.172 0.379 -0.206 0.000 2.970 0.022 H51 #21 N1 #2 3.400 -0.027 0.054 -0.081 0.000 3.563 0.030 H51 #21 C3 #5 2.935 0.117 0.328 -0.211 0.000 3.599 0.028 H51 #21 C7 #9 3.489 -0.015 0.070 -0.085 0.000 3.793 0.025 H51 #21 H31 #18 2.732 -0.013 0.062 -0.074 0.000 2.970 0.022 H51 #21 H4 #20 2.404 0.104 0.274 -0.170 0.000 2.970 0.022 H52 #22 N1 #2 2.666 0.478 0.867 -0.389 0.000 3.563 0.030 H52 #22 C1 #3 3.555 -0.028 0.033 -0.061 0.000 3.599 0.028 H52 #22 C3 #5 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H52 #22 C7 #9 2.884 0.319 0.609 -0.290 0.000 3.793 0.025 H52 #22 C8 #10 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025 H52 #22 H12 #14 2.354 0.042 0.170 -0.128 0.000 2.792 0.021 H52 #22 H4 #20 2.501 0.044 0.175 -0.132 0.000 2.970 0.022 H61 #23 N1 #2 3.692 -0.028 0.019 -0.047 0.000 3.563 0.030 H61 #23 C1 #3 3.392 -0.023 0.059 -0.083 0.000 3.599 0.028 H61 #23 C2 #4 3.027 0.059 0.232 -0.173 0.000 3.599 0.028 H61 #23 C3 #5 2.858 0.189 0.439 -0.250 0.000 3.599 0.028 H61 #23 C4 #6 2.941 0.112 0.321 -0.208 0.000 3.599 0.028 H61 #23 C8 #10 3.006 0.172 0.394 -0.222 0.000 3.793 0.025 H61 #23 H21 #16 2.614 0.006 0.105 -0.099 0.000 2.970 0.022 H61 #23 H31 #18 2.454 0.069 0.218 -0.149 0.000 2.970 0.022 H61 #23 H51 #21 2.445 0.074 0.227 -0.152 0.000 2.970 0.022 H61 #23 H52 #22 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H62 #24 C4 #6 3.514 -0.028 0.038 -0.066 0.000 3.599 0.028 H62 #24 C8 #10 3.378 -0.001 0.104 -0.105 0.000 3.793 0.025 H62 #24 H51 #21 2.402 0.106 0.277 -0.171 0.000 2.970 0.022 H62 #24 H52 #22 2.414 0.096 0.262 -0.166 0.000 2.970 0.022 H7 #25 C1 #3 3.519 -0.028 0.037 -0.065 6.712 3.599 0.028 H7 #25 C5 #7 3.432 -0.025 0.051 -0.076 0.000 3.599 0.028 H7 #25 C9 #11 2.690 0.505 0.889 -0.384 6.744 3.633 0.027 H7 #25 C10 #12 2.599 0.698 1.158 -0.460 1.147 3.599 0.028 H7 #25 H61 #23 2.751 -0.015 0.056 -0.071 0.000 2.970 0.022 H7 #25 H62 #24 2.275 0.251 0.494 -0.242 0.000 2.970 0.022 H101 #26 O1 #1 2.523 0.399 0.796 -0.397 0.000 3.280 0.036 H101 #26 C7 #9 4.045 -0.022 0.011 -0.032 0.000 3.793 0.025 H101 #26 C8 #10 3.499 -0.015 0.068 -0.083 0.000 3.793 0.025 H102 #27 O1 #1 3.003 -0.019 0.109 -0.129 0.000 3.280 0.036 H102 #27 C7 #9 3.067 0.121 0.316 -0.195 0.000 3.793 0.025 H102 #27 C8 #10 3.005 0.172 0.395 -0.223 0.000 3.793 0.025 H102 #27 H7 #25 2.451 0.071 0.221 -0.150 0.000 2.970 0.022 H103 #28 O1 #1 3.170 -0.035 0.056 -0.090 0.000 3.280 0.036 H103 #28 C7 #9 2.904 0.289 0.567 -0.277 0.000 3.793 0.025 H103 #28 C8 #10 2.822 0.425 0.758 -0.333 0.000 3.793 0.025 H103 #28 H7 #25 2.412 0.098 0.264 -0.167 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIMETHYL OXALATE 981051411 New Structure Name/Conformational Index: DMEOXA01 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 COO C2 #2 CR O1 #3 O=CO O2 #4 OC=O H1 #5 HC H2 #6 HC H3 #7 HC C1B #8 COO O1B #9 O=CO O2B #10 OC=O C2B #11 CR H1B #12 HC H2B #13 HC H3B #14 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 1 O1 #3 7 O2 #4 6 H1 #5 5 H2 #6 5 H3 #7 5 C1B #8 3 O1B #9 7 O2B #10 6 C2B #11 1 H1B #12 5 H2B #13 5 H3B #14 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 O1 #3 0.000 O2 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 C1B #8 0.000 O1B #9 0.000 O2B #10 0.000 C2B #11 0.000 H1B #12 0.000 H2B #13 0.000 H3B #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.720 C2 #2 0.280 O1 #3 -0.570 O2 #4 -0.430 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 C1B #8 0.720 O1B #9 -0.570 O2B #10 -0.430 C2B #11 0.280 H1B #12 0.000 H2B #13 0.000 H3B #14 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 53.54773 Bond Stretching 1.12010 Angle Bending 5.47700 Out-of-Plane Bending 0.00000 Stretch-Bend -0.20940 Bond Torsion Rotatable Bonds -0.44355 Ring Bonds 0.00000 Total Torsion -0.44355 Nonbonded vdW Repulsion 16.39062 vdW Attraction -8.32561 Net vdW 8.06501 Electrostatic 39.53857 RMS gradient = 2.92E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 O1 #3 3 7 0 1.219 1.222 -0.003 0.008 12.950 C1 #1 O2 #4 3 6 0 1.353 1.355 -0.002 0.002 5.801 C1 #1 C1B #8 3 3 1 1.550 1.489 0.061 1.043 4.418 C2 #2 O2 #4 1 6 0 1.427 1.418 0.009 0.026 5.047 C2 #2 H1 #5 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #2 H2 #6 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #2 H3 #7 1 5 0 1.095 1.093 0.002 0.001 4.766 C1B #8 O1B #9 3 7 0 1.219 1.222 -0.003 0.008 12.950 C1B #8 O2B #10 3 6 0 1.353 1.355 -0.002 0.002 5.801 O2B #10 C2B #11 6 1 0 1.427 1.418 0.009 0.026 5.047 C2B #11 H1B #12 1 5 0 1.094 1.093 0.001 0.000 4.766 C2B #11 H2B #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C2B #11 H3B #14 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.1201 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #1 O2 7 3 6 0 126.454 124.425 2.029 0.103 1.155 O1 C1 #1 C1B 7 3 3 1 123.844 117.024 6.820 0.892 0.919 O2 C1 #1 C1B 6 3 3 1 109.702 103.030 6.672 0.870 0.935 O2 C2 #2 H1 6 1 5 0 108.088 108.577 -0.489 0.004 0.781 O2 C2 #2 H2 6 1 5 0 110.532 108.577 1.955 0.065 0.781 O2 C2 #2 H3 6 1 5 0 110.537 108.577 1.960 0.065 0.781 H1 C2 #2 H2 5 1 5 0 108.430 108.836 -0.406 0.002 0.516 H1 C2 #2 H3 5 1 5 0 108.433 108.836 -0.403 0.002 0.516 H2 C2 #2 H3 5 1 5 0 110.732 108.836 1.896 0.040 0.516 C1 O2 #4 C2 3 6 1 0 114.046 108.055 5.991 0.696 0.923 C1 C1B #8 O1B 3 3 7 1 123.844 117.024 6.820 0.892 0.919 C1 C1B #8 O2B 3 3 6 1 109.702 103.030 6.672 0.870 0.935 O1B C1B #8 O2B 7 3 6 0 126.454 124.425 2.029 0.103 1.155 C1B O2B #10 C2B 3 6 1 0 114.046 108.055 5.991 0.696 0.923 O2B C2B #11 H1B 6 1 5 0 108.088 108.577 -0.489 0.004 0.781 O2B C2B #11 H2B 6 1 5 0 110.532 108.577 1.955 0.065 0.781 O2B C2B #11 H3B 6 1 5 0 110.537 108.577 1.960 0.065 0.781 H1B C2B #11 H2B 5 1 5 0 108.430 108.836 -0.406 0.002 0.516 H1B C2B #11 H3B 5 1 5 0 108.433 108.836 -0.403 0.002 0.516 H2B C2B #11 H3B 5 1 5 0 110.732 108.836 1.896 0.040 0.516 TOTAL ANGLE STRAIN ENERGY = 5.4770 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #1 O2 7 3 6 0 126.454 2.029 -0.003 -0.009 0.578 O2 C1 #1 O1 6 3 7 0 126.454 2.029 -0.002 -0.005 0.494 O1 C1 #1 C1B 7 3 3 1 123.844 6.820 -0.003 -0.044 0.866 C1B C1 #1 O1 3 3 7 1 123.844 6.820 0.061 -0.097 -0.093 O2 C1 #1 C1B 6 3 3 1 109.702 6.672 -0.002 -0.023 0.668 C1B C1 #1 O2 3 3 6 1 109.702 6.672 0.061 0.067 0.066 O2 C2 #2 H1 6 1 5 0 108.088 -0.489 0.009 -0.005 0.436 H1 C2 #2 O2 5 1 6 0 108.088 -0.489 0.001 0.000 0.013 O2 C2 #2 H2 6 1 5 0 110.532 1.955 0.009 0.018 0.436 H2 C2 #2 O2 5 1 6 0 110.532 1.955 0.002 0.000 0.013 O2 C2 #2 H3 6 1 5 0 110.537 1.960 0.009 0.018 0.436 H3 C2 #2 O2 5 1 6 0 110.537 1.960 0.002 0.000 0.013 H1 C2 #2 H2 5 1 5 0 108.430 -0.406 0.001 0.000 0.115 H2 C2 #2 H1 5 1 5 0 108.430 -0.406 0.002 0.000 0.115 H1 C2 #2 H3 5 1 5 0 108.433 -0.403 0.001 0.000 0.115 H3 C2 #2 H1 5 1 5 0 108.433 -0.403 0.002 0.000 0.115 H2 C2 #2 H3 5 1 5 0 110.732 1.896 0.002 0.001 0.115 H3 C2 #2 H2 5 1 5 0 110.732 1.896 0.002 0.001 0.115 C1 O2 #4 C2 3 6 1 0 114.046 5.991 -0.002 -0.008 0.252 C2 O2 #4 C1 1 6 3 0 114.046 5.991 0.009 -0.020 -0.153 C1 C1B #8 O1B 3 3 7 1 123.844 6.820 0.061 -0.097 -0.093 O1B C1B #8 C1 7 3 3 1 123.844 6.820 -0.003 -0.044 0.866 C1 C1B #8 O2B 3 3 6 1 109.702 6.672 0.061 0.067 0.066 O2B C1B #8 C1 6 3 3 1 109.702 6.672 -0.002 -0.023 0.668 O1B C1B #8 O2B 7 3 6 0 126.454 2.029 -0.003 -0.009 0.578 O2B C1B #8 O1B 6 3 7 0 126.454 2.029 -0.002 -0.005 0.494 C1B O2B #10 C2B 3 6 1 0 114.046 5.991 -0.002 -0.008 0.252 C2B O2B #10 C1B 1 6 3 0 114.046 5.991 0.009 -0.020 -0.153 O2B C2B #11 H1B 6 1 5 0 108.088 -0.489 0.009 -0.005 0.436 H1B C2B #11 O2B 5 1 6 0 108.088 -0.489 0.001 0.000 0.013 O2B C2B #11 H2B 6 1 5 0 110.532 1.955 0.009 0.018 0.436 H2B C2B #11 O2B 5 1 6 0 110.532 1.955 0.002 0.000 0.013 O2B C2B #11 H3B 6 1 5 0 110.537 1.960 0.009 0.018 0.436 H3B C2B #11 O2B 5 1 6 0 110.537 1.960 0.002 0.000 0.013 H1B C2B #11 H2B 5 1 5 0 108.430 -0.406 0.001 0.000 0.115 H2B C2B #11 H1B 5 1 5 0 108.430 -0.406 0.002 0.000 0.115 H1B C2B #11 H3B 5 1 5 0 108.433 -0.403 0.001 0.000 0.115 H3B C2B #11 H1B 5 1 5 0 108.433 -0.403 0.002 0.000 0.115 H2B C2B #11 H3B 5 1 5 0 110.732 1.896 0.002 0.001 0.115 H3B C2B #11 H2B 5 1 5 0 110.732 1.896 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2094 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 C1B #8 7 3 6 3 0.000 0.000 0.127 O1 C1 C1B O2 #4 7 3 3 6 0.000 0.000 0.127 O2 C1 C1B O1 #3 6 3 3 7 0.000 0.000 0.127 C1 C1B O1B O2B #10 3 3 7 6 0.000 0.000 0.127 C1 C1B O2B O1B #9 3 3 6 7 0.000 0.000 0.127 O1B C1B O2B C1 #1 7 3 6 3 0.000 0.000 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 O2 #4 C2 #2 H1 3 6 1 5 0 -179.999 0.000 0.572 0.000 -0.304 C1 O2 #4 C2 #2 H2 3 6 1 5 0 61.482 0.422 0.572 0.000 -0.304 C1 O2 #4 C2 #2 H3 3 6 1 5 0 -61.472 0.422 0.572 0.000 -0.304 C1 C1B #8 O2B #10 C2B 3 3 6 1 2 -179.997 0.000 0.000 5.500 0.000 C2 O2 #4 C1 #1 O1 1 6 3 7 0 -0.006 -0.253 0.682 7.184 -0.935 C2 O2 #4 C1 #1 C1B 1 6 3 3 2 179.997 0.000 0.000 5.500 0.000 O1 C1 #1 C1B #8 O1B 7 3 3 7 1 -180.000 0.000 -0.260 1.084 0.193 O1 C1 #1 C1B #8 O2B 7 3 3 6 1 0.003 -0.813 -0.495 0.793 -0.318 O2 C1 #1 C1B #8 O1B 6 3 3 7 1 -0.003 -0.813 -0.495 0.793 -0.318 O2 C1 #1 C1B #8 O2B 6 3 3 6 1 180.000 0.000 0.269 0.437 0.000 C1B O2B #10 C2B #11 H1B 3 6 1 5 0 179.999 0.000 0.572 0.000 -0.304 C1B O2B #10 C2B #11 H2B 3 6 1 5 0 -61.482 0.422 0.572 0.000 -0.304 C1B O2B #10 C2B #11 H3B 3 6 1 5 0 61.473 0.422 0.572 0.000 -0.304 O1B C1B #8 O2B #10 C2B 7 3 6 1 0 0.006 -0.253 0.682 7.184 -0.935 TOTAL TORSION STRAIN ENERGY = -0.4435 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 47.160 8.065 16.391 -8.326 39.539 -0.444 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 C2 #2 2.678 1.867 3.033 -1.166 -14.571 3.747 0.067 H1 #5 C1 #1 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027 H2 #6 C1 #1 2.636 0.648 1.086 -0.437 0.000 3.633 0.027 H2 #6 O1 #3 2.679 0.146 0.415 -0.269 0.000 3.280 0.036 H3 #7 C1 #1 2.636 0.648 1.086 -0.437 0.000 3.633 0.027 H3 #7 O1 #3 2.679 0.146 0.415 -0.269 0.000 3.280 0.036 C1B #8 C2 #2 3.696 -0.051 0.162 -0.213 13.402 3.961 0.068 O1B #9 C2 #2 4.124 -0.052 0.019 -0.071 -12.697 3.747 0.067 O1B #9 O1 #3 3.543 -0.075 0.063 -0.139 22.519 3.493 0.076 O1B #9 O2 #4 2.698 0.906 1.770 -0.864 22.217 3.526 0.076 O2B #10 O1 #3 2.698 0.906 1.770 -0.864 22.217 3.526 0.076 O2B #10 O2 #4 3.543 -0.076 0.081 -0.157 12.817 3.558 0.076 C2B #11 C1 #1 3.696 -0.051 0.162 -0.213 13.402 3.961 0.068 C2B #11 O1 #3 4.124 -0.052 0.019 -0.071 -12.697 3.747 0.067 C2B #11 O1B #9 2.678 1.867 3.033 -1.166 -14.571 3.747 0.067 H1B #12 C1B #8 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027 H2B #13 C1B #8 2.636 0.648 1.086 -0.437 0.000 3.633 0.027 H2B #13 O1B #9 2.679 0.146 0.415 -0.269 0.000 3.280 0.036 H3B #14 C1B #8 2.636 0.648 1.086 -0.437 0.000 3.633 0.027 H3B #14 O1B #9 2.679 0.146 0.415 -0.269 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIPOTASSIUM TETRATHIOTEREPHTHALATE DIHYDRATE (AT -130 DEG.C 981051411 New Structure Name/Conformational Index: DOCCIH RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S2CM S2 #2 S2CM C1 #3 CS2M C2 #4 CB C3 #5 CB C4 #6 CB H1 #7 HC H2 #8 HC C4B #9 CB C3B #10 CB C2B #11 CB H2B #12 HC H1B #13 HC C1B #14 CS2M S1B #15 S2CM S2B #16 S2CM OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 S2 #2 72 C1 #3 41 C2 #4 37 C3 #5 37 C4 #6 37 H1 #7 5 H2 #8 5 C4B #9 37 C3B #10 37 C2B #11 37 H2B #12 5 H1B #13 5 C1B #14 41 S1B #15 72 S2B #16 72 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -0.500 S2 #2 -0.500 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 H1 #7 0.000 H2 #8 0.000 C4B #9 0.000 C3B #10 0.000 C2B #11 0.000 H2B #12 0.000 H1B #13 0.000 C1B #14 0.000 S1B #15 -0.500 S2B #16 -0.500 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.750 S2 #2 -0.750 C1 #3 0.679 C2 #4 -0.179 C3 #5 -0.150 C4 #6 -0.150 H1 #7 0.150 H2 #8 0.150 C4B #9 -0.150 C3B #10 -0.150 C2B #11 -0.179 H2B #12 0.150 H1B #13 0.150 C1B #14 0.679 S1B #15 -0.750 S2B #16 -0.750 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 99.11441 Bond Stretching 3.16020 Angle Bending 1.29306 Out-of-Plane Bending 0.00000 Stretch-Bend 0.11019 Bond Torsion Rotatable Bonds 14.40000 Ring Bonds 0.00000 Total Torsion 14.40000 Nonbonded vdW Repulsion 39.81877 vdW Attraction -21.55092 Net vdW 18.26785 Electrostatic 61.88310 RMS gradient = 2.61E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #3 72 41 0 1.696 1.678 0.018 0.106 4.519 S2 #2 C1 #3 72 41 0 1.696 1.678 0.018 0.105 4.519 C1 #3 C2 #4 41 37 0 1.501 1.468 0.033 0.335 4.537 C2 #4 C3 #5 37 37 0 1.405 1.374 0.031 0.373 5.573 C2 #4 C4 #6 37 37 0 1.406 1.374 0.032 0.374 5.573 C3 #5 H1 #7 37 5 0 1.087 1.084 0.003 0.003 5.306 C3 #5 C4B #9 37 37 0 1.401 1.374 0.027 0.283 5.573 C4 #6 H2 #8 37 5 0 1.087 1.084 0.003 0.003 5.306 C4 #6 C3B #10 37 37 0 1.401 1.374 0.027 0.280 5.573 C4B #9 C2B #11 37 37 0 1.405 1.374 0.031 0.372 5.573 C4B #9 H2B #12 37 5 0 1.087 1.084 0.003 0.003 5.306 C3B #10 C2B #11 37 37 0 1.406 1.374 0.032 0.374 5.573 C3B #10 H1B #13 37 5 0 1.087 1.084 0.003 0.003 5.306 C2B #11 C1B #14 37 41 0 1.501 1.468 0.033 0.336 4.537 C1B #14 S1B #15 41 72 0 1.696 1.678 0.018 0.106 4.519 C1B #14 S2B #16 41 72 0 1.696 1.678 0.018 0.105 4.519 TOTAL BOND STRAIN ENERGY = 3.1602 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 C1 #3 S2 72 41 72 0 126.279 130.128 -3.849 0.304 0.912 S1 C1 #3 C2 72 41 37 0 116.861 114.919 1.942 0.084 1.035 S2 C1 #3 C2 72 41 37 0 116.860 114.919 1.941 0.084 1.035 C1 C2 #4 C3 41 37 37 0 120.841 119.572 1.269 0.031 0.892 C1 C2 #4 C4 41 37 37 0 120.839 119.572 1.267 0.031 0.892 C3 C2 #4 C4 37 37 37 0 118.320 119.977 -1.657 0.041 0.669 C2 C3 #5 H1 37 37 5 0 119.595 120.571 -0.976 0.012 0.563 C2 C3 #5 C4B 37 37 37 0 120.838 119.977 0.861 0.011 0.669 H1 C3 #5 C4B 5 37 37 0 119.567 120.571 -1.004 0.013 0.563 C2 C4 #6 H2 37 37 5 0 119.588 120.571 -0.983 0.012 0.563 C2 C4 #6 C3B 37 37 37 0 120.840 119.977 0.863 0.011 0.669 H2 C4 #6 C3B 5 37 37 0 119.572 120.571 -0.999 0.012 0.563 C3 C4B #9 C2B 37 37 37 0 120.842 119.977 0.865 0.011 0.669 C3 C4B #9 H2B 37 37 5 0 119.570 120.571 -1.001 0.012 0.563 C2B C4B #9 H2B 37 37 5 0 119.588 120.571 -0.983 0.012 0.563 C4 C3B #10 C2B 37 37 37 0 120.842 119.977 0.865 0.011 0.669 C4 C3B #10 H1B 37 37 5 0 119.572 120.571 -0.999 0.012 0.563 C2B C3B #10 H1B 37 37 5 0 119.586 120.571 -0.985 0.012 0.563 C4B C2B #11 C3B 37 37 37 0 118.318 119.977 -1.659 0.041 0.669 C4B C2B #11 C1B 37 37 41 0 120.843 119.572 1.271 0.031 0.892 C3B C2B #11 C1B 37 37 41 0 120.839 119.572 1.267 0.031 0.892 C2B C1B #14 S1B 37 41 72 0 116.861 114.919 1.942 0.084 1.035 C2B C1B #14 S2B 37 41 72 0 116.859 114.919 1.940 0.084 1.035 S1B C1B #14 S2B 72 41 72 0 126.280 130.128 -3.848 0.304 0.912 TOTAL ANGLE STRAIN ENERGY = 1.2931 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 C1 #3 S2 72 41 72 0 126.279 -3.849 0.018 -0.089 0.500 S2 C1 #3 S1 72 41 72 0 126.279 -3.849 0.018 -0.089 0.500 S1 C1 #3 C2 72 41 37 0 116.861 1.942 0.018 0.045 0.500 C2 C1 #3 S1 37 41 72 0 116.861 1.942 0.033 0.048 0.300 S2 C1 #3 C2 72 41 37 0 116.860 1.941 0.018 0.045 0.500 C2 C1 #3 S2 37 41 72 0 116.860 1.941 0.033 0.048 0.300 C1 C2 #4 C3 41 37 37 0 120.841 1.269 0.033 0.032 0.300 C3 C2 #4 C1 37 37 41 0 120.841 1.269 0.031 0.030 0.300 C1 C2 #4 C4 41 37 37 0 120.839 1.267 0.033 0.032 0.300 C4 C2 #4 C1 37 37 41 0 120.839 1.267 0.032 0.030 0.300 C3 C2 #4 C4 37 37 37 0 118.320 -1.657 0.031 0.054 -0.411 C4 C2 #4 C3 37 37 37 0 118.320 -1.657 0.032 0.054 -0.411 C2 C3 #5 H1 37 37 5 0 119.595 -0.976 0.031 -0.019 0.250 H1 C3 #5 C2 5 37 37 0 119.595 -0.976 0.003 -0.002 0.279 C2 C3 #5 C4B 37 37 37 0 120.838 0.861 0.031 -0.028 -0.411 C4B C3 #5 C2 37 37 37 0 120.838 0.861 0.027 -0.024 -0.411 H1 C3 #5 C4B 5 37 37 0 119.567 -1.004 0.003 -0.002 0.279 C4B C3 #5 H1 37 37 5 0 119.567 -1.004 0.027 -0.017 0.250 C2 C4 #6 H2 37 37 5 0 119.588 -0.983 0.032 -0.019 0.250 H2 C4 #6 C2 5 37 37 0 119.588 -0.983 0.003 -0.002 0.279 C2 C4 #6 C3B 37 37 37 0 120.840 0.863 0.032 -0.028 -0.411 C3B C4 #6 C2 37 37 37 0 120.840 0.863 0.027 -0.024 -0.411 H2 C4 #6 C3B 5 37 37 0 119.572 -0.999 0.003 -0.002 0.279 C3B C4 #6 H2 37 37 5 0 119.572 -0.999 0.027 -0.017 0.250 C3 C4B #9 C2B 37 37 37 0 120.842 0.865 0.027 -0.024 -0.411 C2B C4B #9 C3 37 37 37 0 120.842 0.865 0.031 -0.028 -0.411 C3 C4B #9 H2B 37 37 5 0 119.570 -1.001 0.027 -0.017 0.250 H2B C4B #9 C3 5 37 37 0 119.570 -1.001 0.003 -0.002 0.279 C2B C4B #9 H2B 37 37 5 0 119.588 -0.983 0.031 -0.019 0.250 H2B C4B #9 C2B 5 37 37 0 119.588 -0.983 0.003 -0.002 0.279 C4 C3B #10 C2B 37 37 37 0 120.842 0.865 0.027 -0.024 -0.411 C2B C3B #10 C4 37 37 37 0 120.842 0.865 0.032 -0.028 -0.411 C4 C3B #10 H1B 37 37 5 0 119.572 -0.999 0.027 -0.017 0.250 H1B C3B #10 C4 5 37 37 0 119.572 -0.999 0.003 -0.002 0.279 C2B C3B #10 H1B 37 37 5 0 119.586 -0.985 0.032 -0.020 0.250 H1B C3B #10 C2B 5 37 37 0 119.586 -0.985 0.003 -0.002 0.279 C4B C2B #11 C3B 37 37 37 0 118.318 -1.659 0.031 0.054 -0.411 C3B C2B #11 C4B 37 37 37 0 118.318 -1.659 0.032 0.054 -0.411 C4B C2B #11 C1B 37 37 41 0 120.843 1.271 0.031 0.030 0.300 C1B C2B #11 C4B 41 37 37 0 120.843 1.271 0.033 0.032 0.300 C3B C2B #11 C1B 37 37 41 0 120.839 1.267 0.032 0.030 0.300 C1B C2B #11 C3B 41 37 37 0 120.839 1.267 0.033 0.032 0.300 C2B C1B #14 S1B 37 41 72 0 116.861 1.942 0.033 0.049 0.300 S1B C1B #14 C2B 72 41 37 0 116.861 1.942 0.018 0.045 0.500 C2B C1B #14 S2B 37 41 72 0 116.859 1.940 0.033 0.048 0.300 S2B C1B #14 C2B 72 41 37 0 116.859 1.940 0.018 0.045 0.500 S1B C1B #14 S2B 72 41 72 0 126.280 -3.848 0.018 -0.089 0.500 S2B C1B #14 S1B 72 41 72 0 126.280 -3.848 0.018 -0.088 0.500 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1102 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 S2 C2 #4 72 41 72 37 0.000 0.000 0.180 S1 C1 C2 S2 #2 72 41 37 72 0.000 0.000 0.180 S2 C1 C2 S1 #1 72 41 37 72 0.000 0.000 0.180 C1 C2 C3 C4 #6 41 37 37 37 0.000 0.000 0.035 C1 C2 C4 C3 #5 41 37 37 37 0.000 0.000 0.035 C3 C2 C4 C1 #3 37 37 37 41 0.000 0.000 0.035 C2 C3 H1 C4B #9 37 37 5 37 0.000 0.000 0.015 C2 C3 C4B H1 #7 37 37 37 5 0.000 0.000 0.015 H1 C3 C4B C2 #4 5 37 37 37 0.000 0.000 0.015 C2 C4 H2 C3B #10 37 37 5 37 0.000 0.000 0.015 C2 C4 C3B H2 #8 37 37 37 5 0.000 0.000 0.015 H2 C4 C3B C2 #4 5 37 37 37 0.000 0.000 0.015 C3 C4B C2B H2B #12 37 37 37 5 0.000 0.000 0.015 C3 C4B H2B C2B #11 37 37 5 37 0.000 0.000 0.015 C2B C4B H2B C3 #5 37 37 5 37 0.000 0.000 0.015 C4 C3B C2B H1B #13 37 37 37 5 0.000 0.000 0.015 C4 C3B H1B C2B #11 37 37 5 37 0.000 0.000 0.015 C2B C3B H1B C4 #6 37 37 5 37 0.000 0.000 0.015 C4B C2B C3B C1B #14 37 37 37 41 0.000 0.000 0.035 C4B C2B C1B C3B #10 37 37 41 37 0.000 0.000 0.035 C3B C2B C1B C4B #9 37 37 41 37 0.000 0.000 0.035 C2B C1B S1B S2B #16 37 41 72 72 0.000 0.000 0.180 C2B C1B S2B S1B #15 37 41 72 72 0.000 0.000 0.180 S1B C1B S2B C2B #11 72 41 72 37 0.000 0.000 0.180 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #3 C2 #4 C3 72 41 37 37 0 90.000 1.800 0.000 1.800 0.000 S1 C1 #3 C2 #4 C4 72 41 37 37 0 -89.997 1.800 0.000 1.800 0.000 S2 C1 #3 C2 #4 C3 72 41 37 37 0 -89.999 1.800 0.000 1.800 0.000 S2 C1 #3 C2 #4 C4 72 41 37 37 0 90.004 1.800 0.000 1.800 0.000 C1 C2 #4 C3 #5 H1 41 37 37 5 0 0.001 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 C4B 41 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 C1 C2 #4 C4 #6 H2 41 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 C1 C2 #4 C4 #6 C3B 41 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C2 C3 #5 C4B #9 C2B 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C2 C3 #5 C4B #9 H2B 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C2 C4 #6 C3B #10 C2B 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000 C2 C4 #6 C3B #10 H1B 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C3 C2 #4 C4 #6 H2 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C3 C2 #4 C4 #6 C3B 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C3 C4B #9 C2B #11 C3B 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C3 C4B #9 C2B #11 C1B 37 37 37 41 0 -179.997 0.000 0.000 7.000 0.000 C4 C2 #4 C3 #5 H1 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C4 C2 #4 C3 #5 C4B 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C4 C3B #10 C2B #11 C4B 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C4 C3B #10 C2B #11 C1B 37 37 37 41 0 179.999 0.000 0.000 7.000 0.000 H1 C3 #5 C4B #9 C2B 5 37 37 37 0 -179.998 0.000 0.000 7.000 0.000 H1 C3 #5 C4B #9 H2B 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 H2 C4 #6 C3B #10 C2B 5 37 37 37 0 179.997 0.000 0.000 7.000 0.000 H2 C4 #6 C3B #10 H1B 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 C4B C2B #11 C3B #10 H1B 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C4B C2B #11 C1B #14 S1B 37 37 41 72 0 89.996 1.800 0.000 1.800 0.000 C4B C2B #11 C1B #14 S2B 37 37 41 72 0 -89.999 1.800 0.000 1.800 0.000 C3B C2B #11 C4B #9 H2B 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C3B C2B #11 C1B #14 S1B 37 37 41 72 0 -89.999 1.800 0.000 1.800 0.000 C3B C2B #11 C1B #14 S2B 37 37 41 72 0 90.006 1.800 0.000 1.800 0.000 H2B C4B #9 C2B #11 C1B 5 37 37 41 0 0.003 0.000 0.000 7.000 0.000 H1B C3B #10 C2B #11 C1B 5 37 37 41 0 -0.002 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 14.4000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 94.551 18.268 39.819 -21.551 61.883 14.400 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 S1 #1 3.560 0.837 1.961 -1.124 7.761 4.478 0.127 C3 #5 S2 #2 3.560 0.837 1.962 -1.124 7.761 4.478 0.127 C4 #6 S1 #1 3.560 0.837 1.961 -1.124 7.761 4.478 0.127 C4 #6 S2 #2 3.560 0.837 1.961 -1.124 7.761 4.478 0.127 H1 #7 S1 #1 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037 H1 #7 S2 #2 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037 H1 #7 C1 #3 2.733 0.410 0.757 -0.346 9.113 3.633 0.027 H1 #7 C4 #6 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H2 #8 S1 #1 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037 H2 #8 S2 #2 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037 H2 #8 C1 #3 2.733 0.410 0.757 -0.347 9.114 3.633 0.027 H2 #8 C3 #5 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 C4B #9 S1 #1 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127 C4B #9 S2 #2 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127 C4B #9 C1 #3 3.819 -0.050 0.161 -0.211 -6.557 4.095 0.067 C4B #9 C4 #6 2.791 4.016 5.885 -1.869 1.973 4.193 0.068 C4B #9 H2 #8 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 C3B #10 S1 #1 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127 C3B #10 S2 #2 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127 C3B #10 C1 #3 3.818 -0.050 0.161 -0.211 -6.557 4.095 0.067 C3B #10 C3 #5 2.791 4.016 5.885 -1.869 1.973 4.193 0.068 C3B #10 H1 #7 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 C2B #11 S1 #1 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127 C2B #11 S2 #2 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127 C2B #11 C1 #3 4.343 -0.060 0.031 -0.091 -9.187 4.095 0.067 C2B #11 C2 #4 2.842 3.353 5.018 -1.664 2.759 4.193 0.068 C2B #11 H1 #7 3.420 -0.007 0.089 -0.097 -1.927 3.793 0.025 C2B #11 H2 #8 3.420 -0.007 0.089 -0.096 -1.927 3.793 0.025 H2B #12 C2 #4 3.420 -0.007 0.089 -0.096 -1.927 3.793 0.025 H2B #12 C4 #6 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H2B #12 H1 #7 2.474 0.057 0.199 -0.142 2.220 2.970 0.022 H2B #12 C3B #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H1B #13 C2 #4 3.420 -0.007 0.089 -0.096 -1.927 3.793 0.025 H1B #13 C3 #5 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H1B #13 H2 #8 2.474 0.057 0.199 -0.142 2.220 2.970 0.022 H1B #13 C4B #9 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 C1B #14 C2 #4 4.343 -0.060 0.031 -0.091 -9.187 4.095 0.067 C1B #14 C3 #5 3.819 -0.050 0.161 -0.211 -6.557 4.095 0.067 C1B #14 C4 #6 3.819 -0.050 0.161 -0.211 -6.557 4.095 0.067 C1B #14 H2B #12 2.733 0.410 0.757 -0.347 9.114 3.633 0.027 C1B #14 H1B #13 2.733 0.410 0.757 -0.347 9.114 3.633 0.027 S1B #15 C2 #4 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127 S1B #15 C3 #5 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127 S1B #15 C4 #6 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127 S1B #15 C4B #9 3.560 0.837 1.961 -1.124 7.761 4.478 0.127 S1B #15 C3B #10 3.560 0.837 1.961 -1.124 7.761 4.478 0.127 S1B #15 H2B #12 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037 S1B #15 H1B #13 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037 S2B #16 C2 #4 5.329 -0.068 0.013 -0.081 8.288 4.478 0.127 S2B #16 C3 #5 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127 S2B #16 C4 #6 4.797 -0.110 0.052 -0.162 7.707 4.478 0.127 S2B #16 C4B #9 3.560 0.837 1.961 -1.124 7.761 4.478 0.127 S2B #16 C3B #10 3.560 0.837 1.961 -1.124 7.761 4.478 0.127 S2B #16 H2B #12 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037 S2B #16 H1B #13 3.596 0.039 0.239 -0.200 -10.246 4.182 0.037 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-(5-(3-CYANO-1,2,4-THIADIAZOL-5-YL)-1,5-DICHLORO-2,4-DIAZA 981051411 New Structure Name/Conformational Index: DOCFIK RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 5 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S10 #1 S N1 #2 N=C C1 #3 C=N CL1 #4 CL S1 #5 STHI N2 #6 N5A C3 #7 C5B N4 #8 N5B C5 #9 C5A C6 #10 CSP N7 #11 NSP N1_ #12 N=C C1_ #13 C=N CL1_ #14 CL S1_ #15 STHI N2_ #16 N5A C3_ #17 C5B N4_ #18 N5B C5_ #19 C5A C6_ #20 CSP N7_ #21 NSP OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S10 #1 15 N1 #2 9 C1 #3 3 CL1 #4 12 S1 #5 44 N2 #6 65 C3 #7 64 N4 #8 66 C5 #9 63 C6 #10 4 N7 #11 42 N1_ #12 9 C1_ #13 3 CL1_ #14 12 S1_ #15 44 N2_ #16 65 C3_ #17 64 N4_ #18 66 C5_ #19 63 C6_ #20 4 N7_ #21 42 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S10 #1 0.000 N1 #2 0.000 C1 #3 0.000 CL1 #4 0.000 S1 #5 0.000 N2 #6 0.000 C3 #7 0.000 N4 #8 0.000 C5 #9 0.000 C6 #10 0.000 N7 #11 0.000 N1_ #12 0.000 C1_ #13 0.000 CL1_ #14 0.000 S1_ #15 0.000 N2_ #16 0.000 C3_ #17 0.000 N4_ #18 0.000 C5_ #19 0.000 C6_ #20 0.000 N7_ #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S10 #1 0.140 N1 #2 -0.520 C1 #3 0.744 CL1 #4 -0.209 S1 #5 0.181 N2 #6 -0.510 C3 #7 0.535 N4 #8 -0.565 C5 #9 0.293 C6 #10 0.538 N7 #11 -0.557 N1_ #12 -0.520 C1_ #13 0.744 CL1_ #14 -0.209 S1_ #15 0.181 N2_ #16 -0.510 C3_ #17 0.535 N4_ #18 -0.565 C5_ #19 0.293 C6_ #20 0.538 N7_ #21 -0.557 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 132.94634 Bond Stretching 1.67022 Angle Bending 10.39427 Out-of-Plane Bending 0.00000 Stretch-Bend 0.43271 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 37.94987 vdW Attraction -23.33382 Net vdW 14.61605 Electrostatic 105.83309 RMS gradient = 4.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S10 #1 N1 #2 15 9 0 1.660 1.671 -0.011 0.033 3.791 S10 #1 N1_ #12 15 9 0 1.660 1.671 -0.011 0.034 3.791 N1 #2 C1 #3 9 3 0 1.300 1.290 0.010 0.070 10.077 C1 #3 CL1 #4 3 12 0 1.735 1.715 0.020 0.096 3.449 C1 #3 C5 #9 3 63 1 1.451 1.423 0.028 0.298 5.468 S1 #5 N2 #6 44 65 0 1.672 1.684 -0.012 0.034 3.374 S1 #5 C5 #9 44 63 0 1.717 1.717 0.000 0.000 3.589 N2 #6 C3 #7 65 64 0 1.335 1.335 0.000 0.000 8.258 C3 #7 N4 #8 64 66 0 1.392 1.369 0.023 0.160 4.456 C3 #7 C6 #10 64 4 1 1.437 1.422 0.015 0.089 5.492 N4 #8 C5 #9 66 63 0 1.322 1.313 0.009 0.044 8.326 C6 #10 N7 #11 4 42 0 1.163 1.160 0.003 0.010 16.582 N1_ #12 C1_ #13 9 3 0 1.300 1.290 0.010 0.071 10.077 C1_ #13 CL1_ #14 3 12 0 1.735 1.715 0.020 0.096 3.449 C1_ #13 C5_ #19 3 63 1 1.451 1.423 0.028 0.298 5.468 S1_ #15 N2_ #16 44 65 0 1.672 1.684 -0.012 0.034 3.374 S1_ #15 C5_ #19 44 63 0 1.717 1.717 0.000 0.000 3.589 N2_ #16 C3_ #17 65 64 0 1.335 1.335 0.000 0.000 8.258 C3_ #17 N4_ #18 64 66 0 1.392 1.369 0.023 0.160 4.456 C3_ #17 C6_ #20 64 4 1 1.437 1.422 0.015 0.089 5.492 N4_ #18 C5_ #19 66 63 0 1.322 1.313 0.009 0.044 8.326 C6_ #20 N7_ #21 4 42 0 1.163 1.160 0.003 0.010 16.582 TOTAL BOND STRAIN ENERGY = 1.6702 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S10 #1 N1_ 9 15 9 0 96.878 98.524 -1.646 0.098 1.626 S10 N1 #2 C1 15 9 3 0 120.901 110.780 10.121 2.640 1.265 N1 C1 #3 CL1 9 3 12 0 124.194 118.046 6.148 0.837 1.056 N1 C1 #3 C5 9 3 63 1 119.776 120.054 -0.278 0.002 1.004 CL1 C1 #3 C5 12 3 63 1 116.030 117.217 -1.187 0.030 0.965 N2 S1 #5 C5 65 44 63 0 93.615 94.137 -0.522 0.014 2.261 S1 N2 #6 C3 44 65 64 0 106.175 103.829 2.346 0.170 1.430 N2 C3 #7 N4 65 64 66 0 120.093 115.369 4.724 0.499 1.055 N2 C3 #7 C6 65 64 4 1 119.616 117.401 2.215 0.110 1.036 N4 C3 #7 C6 66 64 4 1 120.291 118.254 2.037 0.091 1.010 C3 N4 #8 C5 64 66 63 0 107.971 103.779 4.192 0.451 1.206 C1 C5 #9 S1 3 63 44 1 122.239 120.481 1.758 0.063 0.935 C1 C5 #9 N4 3 63 66 1 125.614 123.049 2.565 0.135 0.950 S1 C5 #9 N4 44 63 66 0 112.147 114.516 -2.369 0.107 0.854 C3 C6 #10 N7 64 4 42 1 179.542 180.000 -0.458 0.002 0.473 S10 N1_ #12 C1_ 15 9 3 0 120.903 110.780 10.123 2.641 1.265 N1_ C1_ #13 CL1_ 9 3 12 0 124.188 118.046 6.142 0.836 1.056 N1_ C1_ #13 C5_ 9 3 63 1 119.781 120.054 -0.273 0.002 1.004 CL1_ C1_ #13 C5_ 12 3 63 1 116.032 117.217 -1.185 0.030 0.965 N2_ S1_ #15 C5_ 65 44 63 0 93.613 94.137 -0.524 0.014 2.261 S1_ N2_ #16 C3_ 44 65 64 0 106.174 103.829 2.345 0.170 1.430 N2_ C3_ #17 N4_ 65 64 66 0 120.098 115.369 4.729 0.500 1.055 N2_ C3_ #17 C6_ 65 64 4 1 119.618 117.401 2.217 0.110 1.036 N4_ C3_ #17 C6_ 66 64 4 1 120.283 118.254 2.029 0.090 1.010 C3_ N4_ #18 C5_ 64 66 63 0 107.967 103.779 4.188 0.450 1.206 C1_ C5_ #19 S1_ 3 63 44 1 122.236 120.481 1.755 0.062 0.935 C1_ C5_ #19 N4_ 3 63 66 1 125.617 123.049 2.568 0.135 0.950 S1_ C5_ #19 N4_ 44 63 66 0 112.148 114.516 -2.368 0.107 0.854 C3_ C6_ #20 N7_ 64 4 42 1 179.547 180.000 -0.453 0.002 0.473 TOTAL ANGLE STRAIN ENERGY = 10.3943 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S10 #1 N1_ 9 15 9 0 96.878 -1.646 -0.011 0.014 0.300 N1_ S10 #1 N1 9 15 9 0 96.878 -1.646 -0.011 0.014 0.300 S10 N1 #2 C1 15 9 3 0 120.901 10.121 -0.011 -0.139 0.500 C1 N1 #2 S10 3 9 15 0 120.901 10.121 0.010 0.076 0.300 N1 C1 #3 CL1 9 3 12 0 124.194 6.148 0.010 0.046 0.300 CL1 C1 #3 N1 12 3 9 0 124.194 6.148 0.020 0.155 0.500 N1 C1 #3 C5 9 3 63 2 119.776 -0.278 0.010 -0.002 0.300 C5 C1 #3 N1 63 3 9 2 119.776 -0.278 0.028 -0.006 0.300 CL1 C1 #3 C5 12 3 63 2 116.030 -1.187 0.020 -0.030 0.500 C5 C1 #3 CL1 63 3 12 2 116.030 -1.187 0.028 -0.025 0.300 N2 S1 #5 C5 65 44 63 0 93.615 -0.522 -0.012 0.015 0.978 C5 S1 #5 N2 63 44 65 0 93.615 -0.522 0.000 0.000 0.857 S1 N2 #6 C3 44 65 64 0 106.175 2.346 -0.012 -0.056 0.816 C3 N2 #6 S1 64 65 44 0 106.175 2.346 0.000 0.000 0.543 N2 C3 #7 N4 65 64 66 0 120.093 4.724 0.000 0.000 0.406 N4 C3 #7 N2 66 64 65 0 120.093 4.724 0.023 0.018 0.066 N2 C3 #7 C6 65 64 4 1 119.616 2.215 0.000 0.000 0.300 C6 C3 #7 N2 4 64 65 1 119.616 2.215 0.015 0.025 0.300 N4 C3 #7 C6 66 64 4 1 120.291 2.037 0.023 0.035 0.300 C6 C3 #7 N4 4 64 66 1 120.291 2.037 0.015 0.023 0.300 C3 N4 #8 C5 64 66 63 0 107.971 4.192 0.023 -0.042 -0.173 C5 N4 #8 C3 63 66 64 0 107.971 4.192 0.009 0.019 0.213 C1 C5 #9 S1 3 63 44 1 122.239 1.758 0.028 0.038 0.300 S1 C5 #9 C1 44 63 3 1 122.239 1.758 0.000 0.000 0.500 C1 C5 #9 N4 3 63 66 1 125.614 2.565 0.028 0.055 0.300 N4 C5 #9 C1 66 63 3 1 125.614 2.565 0.009 0.017 0.300 S1 C5 #9 N4 44 63 66 0 112.147 -2.369 0.000 0.001 0.542 N4 C5 #9 S1 66 63 44 0 112.147 -2.369 0.009 -0.019 0.365 S10 N1_ #12 C1_ 15 9 3 0 120.903 10.123 -0.011 -0.140 0.500 C1_ N1_ #12 S10 3 9 15 0 120.903 10.123 0.010 0.076 0.300 N1_ C1_ #13 CL1_ 9 3 12 0 124.188 6.142 0.010 0.046 0.300 CL1_ C1_ #13 N1_ 12 3 9 0 124.188 6.142 0.020 0.155 0.500 N1_ C1_ #13 C5_ 9 3 63 2 119.781 -0.273 0.010 -0.002 0.300 C5_ C1_ #13 N1_ 63 3 9 2 119.781 -0.273 0.028 -0.006 0.300 CL1_ C1_ #13 C5_ 12 3 63 2 116.032 -1.185 0.020 -0.030 0.500 C5_ C1_ #13 CL1_ 63 3 12 2 116.032 -1.185 0.028 -0.025 0.300 N2_ S1_ #15 C5_ 65 44 63 0 93.613 -0.524 -0.012 0.015 0.978 C5_ S1_ #15 N2_ 63 44 65 0 93.613 -0.524 0.000 0.000 0.857 S1_ N2_ #16 C3_ 44 65 64 0 106.174 2.345 -0.012 -0.056 0.816 C3_ N2_ #16 S1_ 64 65 44 0 106.174 2.345 0.000 0.000 0.543 N2_ C3_ #17 N4_ 65 64 66 0 120.098 4.729 0.000 -0.001 0.406 N4_ C3_ #17 N2_ 66 64 65 0 120.098 4.729 0.023 0.018 0.066 N2_ C3_ #17 C6_ 65 64 4 1 119.618 2.217 0.000 0.000 0.300 C6_ C3_ #17 N2_ 4 64 65 1 119.618 2.217 0.015 0.026 0.300 N4_ C3_ #17 C6_ 66 64 4 1 120.283 2.029 0.023 0.035 0.300 C6_ C3_ #17 N4_ 4 64 66 1 120.283 2.029 0.015 0.023 0.300 C3_ N4_ #18 C5_ 64 66 63 0 107.967 4.188 0.023 -0.042 -0.173 C5_ N4_ #18 C3_ 63 66 64 0 107.967 4.188 0.009 0.019 0.213 C1_ C5_ #19 S1_ 3 63 44 1 122.236 1.755 0.028 0.037 0.300 S1_ C5_ #19 C1_ 44 63 3 1 122.236 1.755 0.000 0.000 0.500 C1_ C5_ #19 N4_ 3 63 66 1 125.617 2.568 0.028 0.055 0.300 N4_ C5_ #19 C1_ 66 63 3 1 125.617 2.568 0.009 0.017 0.300 S1_ C5_ #19 N4_ 44 63 66 0 112.148 -2.368 0.000 0.000 0.542 N4_ C5_ #19 S1_ 66 63 44 0 112.148 -2.368 0.009 -0.019 0.365 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4327 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 CL1 C5 #9 9 3 12 63 0.000 0.000 0.130 N1 C1 C5 CL1 #4 9 3 63 12 0.000 0.000 0.130 CL1 C1 C5 N1 #2 12 3 63 9 0.000 0.000 0.130 N2 C3 N4 C6 #10 65 64 66 4 0.000 0.000 0.040 N2 C3 C6 N4 #8 65 64 4 66 0.000 0.000 0.040 N4 C3 C6 N2 #6 66 64 4 65 0.000 0.000 0.040 C1 C5 S1 N4 #8 3 63 44 66 0.000 0.000 0.050 C1 C5 N4 S1 #5 3 63 66 44 0.000 0.000 0.050 S1 C5 N4 C1 #3 44 63 66 3 0.000 0.000 0.050 N1_ C1_ CL1_ C5_ #19 9 3 12 63 0.000 0.000 0.130 N1_ C1_ C5_ CL1_ #14 9 3 63 12 0.000 0.000 0.130 CL1_ C1_ C5_ N1_ #12 12 3 63 9 0.000 0.000 0.130 N2_ C3_ N4_ C6_ #20 65 64 66 4 0.000 0.000 0.040 N2_ C3_ C6_ N4_ #18 65 64 4 66 0.000 0.000 0.040 N4_ C3_ C6_ N2_ #16 66 64 4 65 0.000 0.000 0.040 C1_ C5_ S1_ N4_ #18 3 63 44 66 0.000 0.000 0.050 C1_ C5_ N4_ S1_ #15 3 63 66 44 0.000 0.000 0.050 S1_ C5_ N4_ C1_ #13 44 63 66 3 0.000 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S10 N1 #2 C1 #3 CL1 15 9 3 12 0 0.003 0.000 0.000 16.000 0.000 S10 N1 #2 C1 #3 C5 15 9 3 63 0 -179.994 0.000 0.000 16.000 0.000 S10 N1_ #12 C1_ #13 CL1_ 15 9 3 12 0 0.001 0.000 0.000 16.000 0.000 S10 N1_ #12 C1_ #13 C5_ 15 9 3 63 0 -179.999 0.000 0.000 16.000 0.000 N1 S10 #1 N1_ #12 C1_ 9 15 9 3 0 179.998 0.000 0.000 1.423 0.000 N1 C1 #3 C5 #9 S1 9 3 63 44 1 -0.008 0.000 0.000 2.500 0.000 N1 C1 #3 C5 #9 N4 9 3 63 66 1 -179.996 0.000 0.000 2.500 0.000 C1 N1 #2 S10 #1 N1_ 3 9 15 9 0 179.999 0.000 0.000 1.423 0.000 C1 C5 #9 S1 #5 N2 3 63 44 65 0 -179.996 0.000 0.000 7.000 0.000 C1 C5 #9 N4 #8 C3 3 63 66 64 0 179.996 0.000 0.000 7.000 0.000 CL1 C1 #3 C5 #9 S1 12 3 63 44 1 179.996 0.000 0.000 2.500 0.000 CL1 C1 #3 C5 #9 N4 12 3 63 66 1 0.007 0.000 0.000 2.500 0.000 S1 N2 #6 C3 #7 N4 44 65 64 66 0 0.001 0.000 0.000 7.000 0.000 S1 N2 #6 C3 #7 C6 44 65 64 4 0 179.998 0.000 0.000 7.000 0.000 S1 C5 #9 N4 #8 C3 44 63 66 64 0 0.007 0.000 0.000 7.000 0.000 N2 S1 #5 C5 #9 N4 65 44 63 66 0 -0.006 0.000 0.000 7.000 0.000 N2 C3 #7 N4 #8 C5 65 64 66 63 0 -0.005 0.000 0.000 7.000 0.000 C3 N2 #6 S1 #5 C5 64 65 44 63 0 0.003 0.000 0.000 7.000 0.000 C5 N4 #8 C3 #7 C6 63 66 64 4 0 179.997 0.000 0.000 7.000 0.000 N1_ C1_ #13 C5_ #19 S1_ 9 3 63 44 1 -0.003 0.000 0.000 2.500 0.000 N1_ C1_ #13 C5_ #19 N4_ 9 3 63 66 1 -179.997 0.000 0.000 2.500 0.000 C1_ C5_ #19 S1_ #15 N2_ 3 63 44 65 0 -179.999 0.000 0.000 7.000 0.000 C1_ C5_ #19 N4_ #18 C3_ 3 63 66 64 0 179.999 0.000 0.000 7.000 0.000 CL1_ C1_ #13 C5_ #19 S1_ 12 3 63 44 1 179.998 0.000 0.000 2.500 0.000 CL1_ C1_ #13 C5_ #19 N4_ 12 3 63 66 1 0.003 0.000 0.000 2.500 0.000 S1_ N2_ #16 C3_ #17 N4_ 44 65 64 66 0 0.000 0.000 0.000 7.000 0.000 S1_ N2_ #16 C3_ #17 C6_ 44 65 64 4 0 179.997 0.000 0.000 7.000 0.000 S1_ C5_ #19 N4_ #18 C3_ 44 63 66 64 0 0.004 0.000 0.000 7.000 0.000 N2_ S1_ #15 C5_ #19 N4_ 65 44 63 66 0 -0.004 0.000 0.000 7.000 0.000 N2_ C3_ #17 N4_ #18 C5_ 65 64 66 63 0 -0.003 0.000 0.000 7.000 0.000 C3_ N2_ #16 S1_ #15 C5_ 64 65 44 63 0 0.002 0.000 0.000 7.000 0.000 C5_ N4_ #18 C3_ #17 C6_ 63 66 64 4 0 -180.000 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 120.449 14.616 37.950 -23.334 105.833 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL1 #4 S10 #1 3.128 5.129 8.943 -3.814 -2.293 4.240 0.266 S1 #5 S10 #1 4.682 -0.231 0.110 -0.341 1.775 4.369 0.268 S1 #5 N1 #2 3.030 2.572 4.431 -1.859 -7.598 4.127 0.126 S1 #5 CL1 #4 4.342 -0.259 0.196 -0.455 -2.141 4.240 0.266 N2 #6 C1 #3 3.890 -0.069 0.082 -0.151 -23.962 3.938 0.070 C3 #7 N1 #2 4.555 -0.045 0.013 -0.058 -20.059 4.015 0.066 C3 #7 C1 #3 3.607 0.016 0.322 -0.306 27.109 4.095 0.067 C3 #7 CL1 #4 4.403 -0.121 0.062 -0.183 -8.338 4.142 0.136 N4 #8 N1 #2 3.615 -0.070 0.099 -0.169 19.975 3.709 0.071 N4 #8 CL1 #4 3.022 1.243 2.591 -1.348 9.580 3.888 0.131 C5 #9 S10 #1 3.932 -0.075 0.394 -0.469 2.567 4.286 0.134 C6 #10 S1 #5 3.803 -0.006 0.560 -0.565 6.286 4.268 0.133 C6 #10 C5 #9 3.552 0.102 0.489 -0.387 10.906 4.174 0.068 N7 #11 S1 #5 4.948 -0.070 0.013 -0.083 -6.688 4.162 0.130 N7 #11 N2 #6 3.463 -0.002 0.306 -0.308 20.121 3.890 0.072 N7 #11 N4 #8 3.511 -0.052 0.171 -0.223 22.027 3.767 0.070 N7 #11 C5 #9 4.683 -0.042 0.010 -0.053 -11.457 4.055 0.068 N1_ #12 C1 #3 3.744 -0.065 0.113 -0.178 -25.394 3.892 0.069 N1_ #12 CL1 #4 4.694 -0.074 0.014 -0.088 7.607 3.952 0.137 C1_ #13 N1 #2 3.744 -0.065 0.113 -0.178 -25.394 3.892 0.069 CL1_ #14 S10 #1 3.128 5.131 8.945 -3.814 -2.293 4.240 0.266 CL1_ #14 N1 #2 4.694 -0.074 0.014 -0.089 7.607 3.952 0.137 S1_ #15 S10 #1 4.682 -0.231 0.110 -0.341 1.775 4.369 0.268 S1_ #15 N1_ #12 3.030 2.571 4.430 -1.859 -7.598 4.127 0.126 S1_ #15 CL1_ #14 4.342 -0.259 0.196 -0.455 -2.141 4.240 0.266 N2_ #16 C1_ #13 3.890 -0.069 0.082 -0.151 -23.962 3.938 0.070 C3_ #17 N1_ #12 4.555 -0.045 0.013 -0.058 -20.060 4.015 0.066 C3_ #17 C1_ #13 3.607 0.017 0.323 -0.306 27.110 4.095 0.067 C3_ #17 CL1_ #14 4.403 -0.121 0.062 -0.183 -8.338 4.142 0.136 N4_ #18 N1_ #12 3.615 -0.070 0.099 -0.169 19.975 3.709 0.071 N4_ #18 CL1_ #14 3.022 1.243 2.591 -1.348 9.580 3.888 0.131 C5_ #19 S10 #1 3.932 -0.075 0.394 -0.469 2.567 4.286 0.134 C6_ #20 S1_ #15 3.803 -0.006 0.560 -0.565 6.286 4.268 0.133 C6_ #20 C5_ #19 3.552 0.102 0.489 -0.387 10.906 4.174 0.068 N7_ #21 S1_ #15 4.948 -0.070 0.013 -0.083 -6.688 4.162 0.130 N7_ #21 N2_ #16 3.463 -0.002 0.306 -0.308 20.121 3.890 0.072 N7_ #21 N4_ #18 3.511 -0.052 0.171 -0.223 22.027 3.767 0.070 N7_ #21 C5_ #19 4.683 -0.042 0.010 -0.053 -11.457 4.055 0.068 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-(1,2-BIS(HYDROXYIMINO)PROPYL)-3-METHYL-2-PYRIDONE 2-AMINO 981051411 New Structure Name/Conformational Index: DOCWUN RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 -O- O3 #3 -O- N1 #4 NC=O N2 #5 N=C N3 #6 N=C C1 #7 CR C2 #8 C=ON C3 #9 C=C C4 #10 C=C C5 #11 C=C C6 #12 C=C C7 #13 C=N C8 #14 C=N C9 #15 CR H1 #16 HO H2 #17 HO H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 O3 #3 6 N1 #4 10 N2 #5 9 N3 #6 9 C1 #7 1 C2 #8 3 C3 #9 2 C4 #10 2 C5 #11 2 C6 #12 2 C7 #13 3 C8 #14 3 C9 #15 1 H1 #16 21 H2 #17 21 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.337 O3 #3 -0.337 N1 #4 -0.229 N2 #5 -0.513 N3 #6 -0.513 C1 #7 0.138 C2 #8 0.616 C3 #9 -0.124 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.041 C7 #13 0.510 C8 #14 0.389 C9 #15 0.061 H1 #16 0.400 H2 #17 0.400 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 83.14103 Bond Stretching 2.38129 Angle Bending 7.82382 Out-of-Plane Bending 0.19035 Stretch-Bend 1.23703 Bond Torsion Rotatable Bonds 11.35687 Ring Bonds 1.25521 Total Torsion 12.61208 Nonbonded vdW Repulsion 55.14765 vdW Attraction -28.76969 Net vdW 26.37796 Electrostatic 32.51849 RMS gradient = 2.97E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #8 7 3 0 1.232 1.222 0.010 0.083 12.950 O2 #2 N2 #5 6 9 0 1.400 1.395 0.005 0.009 4.491 O2 #2 H1 #16 6 21 0 0.975 0.972 0.003 0.006 7.794 O3 #3 N3 #6 6 9 0 1.398 1.395 0.003 0.003 4.491 O3 #3 H2 #17 6 21 0 0.976 0.972 0.004 0.009 7.794 N1 #4 C2 #8 10 3 0 1.400 1.369 0.031 0.388 5.829 N1 #4 C6 #12 10 2 0 1.392 1.362 0.030 0.380 6.329 N1 #4 C7 #13 10 3 0 1.401 1.369 0.032 0.398 5.829 N2 #5 C8 #14 9 3 0 1.303 1.290 0.013 0.114 10.077 N3 #6 C7 #13 9 3 0 1.305 1.290 0.015 0.155 10.077 C1 #7 C3 #9 1 2 0 1.495 1.482 0.013 0.057 4.539 C1 #7 H3 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #7 H4 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #7 H5 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #8 C3 #9 3 2 1 1.505 1.468 0.037 0.413 4.565 C3 #9 C4 #10 2 2 0 1.341 1.333 0.008 0.043 9.505 C4 #10 C5 #11 2 2 1 1.435 1.430 0.005 0.009 5.310 C4 #10 H6 #21 2 5 0 1.086 1.083 0.003 0.003 5.170 C5 #11 C6 #12 2 2 0 1.337 1.333 0.004 0.011 9.505 C5 #11 H7 #22 2 5 0 1.085 1.083 0.002 0.002 5.170 C6 #12 H8 #23 2 5 0 1.085 1.083 0.002 0.002 5.170 C7 #13 C8 #14 3 3 1 1.518 1.489 0.029 0.256 4.418 C8 #14 C9 #15 3 1 0 1.503 1.492 0.011 0.033 4.190 C9 #15 H9 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #15 H10 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #15 H11 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.3813 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 O2 #2 H1 9 6 21 0 102.500 101.592 0.908 0.020 1.115 N3 O3 #3 H2 9 6 21 0 102.383 101.592 0.791 0.015 1.115 C2 N1 #4 C6 3 10 2 0 120.373 120.703 -0.330 0.002 1.000 C2 N1 #4 C7 3 10 3 0 119.419 120.274 -0.855 0.011 0.709 C6 N1 #4 C7 2 10 3 0 120.069 120.703 -0.634 0.009 1.000 O2 N2 #5 C8 6 9 3 0 110.974 106.872 4.102 0.566 1.579 O3 N3 #6 C7 6 9 3 0 113.739 106.872 6.867 1.554 1.579 C3 C1 #7 H3 2 1 5 0 110.595 110.292 0.303 0.001 0.632 C3 C1 #7 H4 2 1 5 0 111.780 110.292 1.488 0.030 0.632 C3 C1 #7 H5 2 1 5 0 110.500 110.292 0.208 0.001 0.632 H3 C1 #7 H4 5 1 5 0 107.609 108.836 -1.227 0.017 0.516 H3 C1 #7 H5 5 1 5 0 108.641 108.836 -0.195 0.000 0.516 H4 C1 #7 H5 5 1 5 0 107.586 108.836 -1.250 0.018 0.516 O1 C2 #8 N1 7 3 10 0 124.484 127.152 -2.668 0.144 0.907 O1 C2 #8 C3 7 3 2 1 118.401 122.623 -4.222 0.377 0.936 N1 C2 #8 C3 10 3 2 1 116.988 111.721 5.267 0.610 1.042 C1 C3 #9 C2 1 2 3 1 116.891 116.104 0.787 0.009 0.698 C1 C3 #9 C4 1 2 2 0 123.683 122.141 1.542 0.035 0.672 C2 C3 #9 C4 3 2 2 1 119.421 111.297 8.124 0.744 0.545 C3 C4 #10 C5 2 2 2 1 120.798 121.550 -0.752 0.009 0.747 C3 C4 #10 H6 2 2 5 0 121.421 121.004 0.417 0.002 0.535 C5 C4 #10 H6 2 2 5 1 117.776 118.442 -0.666 0.005 0.463 C4 C5 #11 C6 2 2 2 1 120.038 121.550 -1.512 0.038 0.747 C4 C5 #11 H7 2 2 5 1 118.840 118.442 0.398 0.002 0.463 C6 C5 #11 H7 2 2 5 0 121.089 121.004 0.085 0.000 0.535 N1 C6 #12 C5 10 2 2 0 122.341 120.828 1.513 0.050 1.003 N1 C6 #12 H8 10 2 5 0 117.489 114.859 2.630 0.099 0.667 C5 C6 #12 H8 2 2 5 0 120.120 121.004 -0.884 0.009 0.535 N1 C7 #13 N3 10 3 9 0 129.308 120.697 8.611 1.688 1.105 N1 C7 #13 C8 10 3 3 1 115.604 110.421 5.183 0.641 1.129 N3 C7 #13 C8 9 3 3 1 115.043 115.704 -0.661 0.010 1.050 N2 C8 #14 C7 9 3 3 1 117.238 115.704 1.534 0.054 1.050 N2 C8 #14 C9 9 3 1 0 126.101 119.788 6.313 0.817 0.978 C7 C8 #14 C9 3 3 1 1 116.585 114.612 1.973 0.102 1.214 C8 C9 #15 H9 3 1 5 0 109.204 108.385 0.819 0.009 0.650 C8 C9 #15 H10 3 1 5 0 110.590 108.385 2.205 0.068 0.650 C8 C9 #15 H11 3 1 5 0 110.257 108.385 1.872 0.049 0.650 H9 C9 #15 H10 5 1 5 0 108.998 108.836 0.162 0.000 0.516 H9 C9 #15 H11 5 1 5 0 109.432 108.836 0.596 0.004 0.516 H10 C9 #15 H11 5 1 5 0 108.335 108.836 -0.501 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 7.8238 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 O2 #2 H1 9 6 21 0 102.500 0.908 0.005 0.004 0.300 H1 O2 #2 N2 21 6 9 0 102.500 0.908 0.003 0.001 0.100 N3 O3 #3 H2 9 6 21 0 102.383 0.791 0.003 0.002 0.300 H2 O3 #3 N3 21 6 9 0 102.383 0.791 0.004 0.001 0.100 C2 N1 #4 C6 3 10 2 0 120.373 -0.330 0.031 -0.008 0.300 C6 N1 #4 C2 2 10 3 0 120.373 -0.330 0.030 -0.007 0.300 C2 N1 #4 C7 3 10 3 0 119.419 -0.855 0.031 0.015 -0.219 C7 N1 #4 C2 3 10 3 0 119.419 -0.855 0.032 0.015 -0.219 C6 N1 #4 C7 2 10 3 0 120.069 -0.634 0.030 -0.014 0.300 C7 N1 #4 C6 3 10 2 0 120.069 -0.634 0.032 -0.015 0.300 O2 N2 #5 C8 6 9 3 0 110.974 4.102 0.005 0.016 0.300 C8 N2 #5 O2 3 9 6 0 110.974 4.102 0.013 0.039 0.300 O3 N3 #6 C7 6 9 3 0 113.739 6.867 0.003 0.017 0.300 C7 N3 #6 O3 3 9 6 0 113.739 6.867 0.015 0.077 0.300 C3 C1 #7 H3 2 1 5 0 110.595 0.303 0.013 0.002 0.234 H3 C1 #7 C3 5 1 2 0 110.595 0.303 0.002 0.000 0.088 C3 C1 #7 H4 2 1 5 0 111.780 1.488 0.013 0.012 0.234 H4 C1 #7 C3 5 1 2 0 111.780 1.488 0.002 0.001 0.088 C3 C1 #7 H5 2 1 5 0 110.500 0.208 0.013 0.002 0.234 H5 C1 #7 C3 5 1 2 0 110.500 0.208 0.002 0.000 0.088 H3 C1 #7 H4 5 1 5 0 107.609 -1.227 0.002 -0.001 0.115 H4 C1 #7 H3 5 1 5 0 107.609 -1.227 0.002 -0.001 0.115 H3 C1 #7 H5 5 1 5 0 108.641 -0.195 0.002 0.000 0.115 H5 C1 #7 H3 5 1 5 0 108.641 -0.195 0.002 0.000 0.115 H4 C1 #7 H5 5 1 5 0 107.586 -1.250 0.002 -0.001 0.115 H5 C1 #7 H4 5 1 5 0 107.586 -1.250 0.002 -0.001 0.115 O1 C2 #8 N1 7 3 10 0 124.484 -2.668 0.010 -0.049 0.771 N1 C2 #8 O1 10 3 7 0 124.484 -2.668 0.031 -0.074 0.353 O1 C2 #8 C3 7 3 2 1 118.401 -4.222 0.010 -0.080 0.794 C3 C2 #8 O1 2 3 7 1 118.401 -4.222 0.037 -0.083 0.214 N1 C2 #8 C3 10 3 2 1 116.988 5.267 0.031 0.249 0.600 C3 C2 #8 N1 2 3 10 1 116.988 5.267 0.037 0.145 0.298 C1 C3 #9 C2 1 2 3 2 116.891 0.787 0.013 0.006 0.244 C2 C3 #9 C1 3 2 1 2 116.891 0.787 0.037 0.021 0.292 C1 C3 #9 C4 1 2 2 0 123.683 1.542 0.013 0.011 0.203 C4 C3 #9 C1 2 2 1 0 123.683 1.542 0.008 0.006 0.207 C2 C3 #9 C4 3 2 2 2 119.421 8.124 0.037 0.084 0.112 C4 C3 #9 C2 2 2 3 2 119.421 8.124 0.008 0.025 0.155 C3 C4 #10 C5 2 2 2 1 120.798 -0.752 0.008 -0.003 0.219 C5 C4 #10 C3 2 2 2 1 120.798 -0.752 0.005 -0.002 0.250 C3 C4 #10 H6 2 2 5 0 121.421 0.417 0.008 0.002 0.207 H6 C4 #10 C3 5 2 2 0 121.421 0.417 0.003 0.000 0.157 C5 C4 #10 H6 2 2 5 1 117.776 -0.666 0.005 -0.002 0.267 H6 C4 #10 C5 5 2 2 1 117.776 -0.666 0.003 -0.001 0.159 C4 C5 #11 C6 2 2 2 1 120.038 -1.512 0.005 -0.005 0.250 C6 C5 #11 C4 2 2 2 1 120.038 -1.512 0.004 -0.003 0.219 C4 C5 #11 H7 2 2 5 1 118.840 0.398 0.005 0.001 0.267 H7 C5 #11 C4 5 2 2 1 118.840 0.398 0.002 0.000 0.159 C6 C5 #11 H7 2 2 5 0 121.089 0.085 0.004 0.000 0.207 H7 C5 #11 C6 5 2 2 0 121.089 0.085 0.002 0.000 0.157 N1 C6 #12 C5 10 2 2 0 122.341 1.513 0.030 0.034 0.300 C5 C6 #12 N1 2 2 10 0 122.341 1.513 0.004 0.004 0.300 N1 C6 #12 H8 10 2 5 0 117.489 2.630 0.030 0.059 0.300 H8 C6 #12 N1 5 2 10 0 117.489 2.630 0.002 0.001 0.100 C5 C6 #12 H8 2 2 5 0 120.120 -0.884 0.004 -0.002 0.207 H8 C6 #12 C5 5 2 2 0 120.120 -0.884 0.002 -0.001 0.157 N1 C7 #13 N3 10 3 9 0 129.308 8.611 0.032 0.206 0.300 N3 C7 #13 N1 9 3 10 0 129.308 8.611 0.015 0.096 0.300 N1 C7 #13 C8 10 3 3 1 115.604 5.183 0.032 0.124 0.300 C8 C7 #13 N1 3 3 10 1 115.604 5.183 0.029 0.114 0.300 N3 C7 #13 C8 9 3 3 1 115.043 -0.661 0.015 -0.007 0.300 C8 C7 #13 N3 3 3 9 1 115.043 -0.661 0.029 -0.015 0.300 N2 C8 #14 C7 9 3 3 1 117.238 1.534 0.013 0.015 0.300 C7 C8 #14 N2 3 3 9 1 117.238 1.534 0.029 0.034 0.300 N2 C8 #14 C9 9 3 1 0 126.101 6.313 0.013 0.061 0.300 C9 C8 #14 N2 1 3 9 0 126.101 6.313 0.011 0.051 0.300 C7 C8 #14 C9 3 3 1 2 116.585 1.973 0.029 0.021 0.145 C9 C8 #14 C7 1 3 3 2 116.585 1.973 0.011 0.016 0.303 C8 C9 #15 H9 3 1 5 0 109.204 0.819 0.011 0.003 0.157 H9 C9 #15 C8 5 1 3 0 109.204 0.819 0.000 0.000 0.115 C8 C9 #15 H10 3 1 5 0 110.590 2.205 0.011 0.009 0.157 H10 C9 #15 C8 5 1 3 0 110.590 2.205 0.000 0.000 0.115 C8 C9 #15 H11 3 1 5 0 110.257 1.872 0.011 0.008 0.157 H11 C9 #15 C8 5 1 3 0 110.257 1.872 0.000 0.000 0.115 H9 C9 #15 H10 5 1 5 0 108.998 0.162 0.000 0.000 0.115 H10 C9 #15 H9 5 1 5 0 108.998 0.162 0.000 0.000 0.115 H9 C9 #15 H11 5 1 5 0 109.432 0.596 0.000 0.000 0.115 H11 C9 #15 H9 5 1 5 0 109.432 0.596 0.000 0.000 0.115 H10 C9 #15 H11 5 1 5 0 108.335 -0.501 0.000 0.000 0.115 H11 C9 #15 H10 5 1 5 0 108.335 -0.501 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2370 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 C7 #13 3 10 2 3 -3.727 -0.006 -0.020 C2 N1 C7 C6 #12 3 10 3 2 3.691 -0.006 -0.020 C6 N1 C7 C2 #8 2 10 3 3 -3.715 -0.006 -0.020 O1 C2 N1 C3 #9 7 3 10 2 -3.708 0.035 0.116 O1 C2 C3 N1 #4 7 3 2 10 3.474 0.031 0.116 N1 C2 C3 O1 #1 10 3 2 7 -3.429 0.030 0.116 C1 C3 C2 C4 #10 1 2 3 2 -0.656 0.000 0.026 C1 C3 C4 C2 #8 1 2 2 3 0.703 0.000 0.026 C2 C3 C4 C1 #7 3 2 2 1 -0.671 0.000 0.026 C3 C4 C5 H6 #21 2 2 2 5 0.718 0.000 0.013 C3 C4 H6 C5 #11 2 2 5 2 -0.723 0.000 0.013 C5 C4 H6 C3 #9 2 2 5 2 0.697 0.000 0.013 C4 C5 C6 H7 #22 2 2 2 5 1.812 0.001 0.013 C4 C5 H7 C6 #12 2 2 5 2 -1.791 0.001 0.013 C6 C5 H7 C4 #10 2 2 5 2 1.832 0.001 0.013 N1 C6 C5 H8 #23 10 2 2 5 -2.302 0.002 0.020 N1 C6 H8 C5 #11 10 2 5 2 2.193 0.002 0.020 C5 C6 H8 N1 #4 2 2 5 10 -2.249 0.002 0.020 N1 C7 N3 C8 #14 10 3 9 3 -2.327 0.015 0.130 N1 C7 C8 N3 #6 10 3 3 9 1.996 0.011 0.130 N3 C7 C8 N1 #4 9 3 3 10 -1.987 0.011 0.130 N2 C8 C7 C9 #15 9 3 3 1 -2.653 0.020 0.130 N2 C8 C9 C7 #13 9 3 1 3 2.920 0.024 0.130 C7 C8 C9 N2 #5 3 3 1 9 -2.638 0.020 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1904 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #8 N1 #4 C6 7 3 10 2 0 174.080 0.064 0.000 6.000 0.000 O1 C2 #8 N1 #4 C7 7 3 10 3 0 -10.200 0.617 0.776 -0.585 -0.145 O1 C2 #8 C3 #9 C1 7 3 2 1 1 5.487 -0.693 -0.401 2.028 -0.318 O1 C2 #8 C3 #9 C4 7 3 2 2 1 -173.760 0.024 0.362 1.978 0.000 O2 N2 #5 C8 #14 C7 6 9 3 3 0 -177.653 0.027 0.000 16.000 0.000 O2 N2 #5 C8 #14 C9 6 9 3 1 0 -0.938 0.004 0.000 16.000 0.000 O3 N3 #6 C7 #13 N1 6 9 3 10 0 -8.958 0.388 0.000 16.000 0.000 O3 N3 #6 C7 #13 C8 6 9 3 3 0 173.610 0.198 0.000 16.000 0.000 N1 C2 #8 C3 #9 C1 10 3 2 1 1 -178.412 0.001 -0.084 2.214 -0.610 N1 C2 #8 C3 #9 C4 10 3 2 2 1 2.341 0.476 0.095 1.583 0.380 N1 C6 #12 C5 #11 C4 10 2 2 2 0 1.081 0.004 0.000 12.000 0.000 N1 C6 #12 C5 #11 H7 10 2 2 5 0 178.965 0.004 0.000 12.000 0.000 N1 C7 #13 C8 #14 N2 10 3 3 9 1 -66.090 0.501 0.000 0.600 0.000 N1 C7 #13 C8 #14 C9 10 3 3 1 1 116.878 0.477 0.000 0.600 0.000 N2 C8 #14 C7 #13 N3 9 3 3 9 1 111.707 0.518 0.000 0.600 0.000 N2 C8 #14 C9 #15 H9 9 3 1 5 0 -72.730 0.397 0.000 0.400 0.300 N2 C8 #14 C9 #15 H10 9 3 1 5 0 167.330 0.051 0.000 0.400 0.300 N2 C8 #14 C9 #15 H11 9 3 1 5 0 47.539 0.249 0.000 0.400 0.300 N3 C7 #13 N1 #4 C2 9 3 10 3 0 147.230 1.758 0.000 6.000 0.000 N3 C7 #13 N1 #4 C6 9 3 10 2 0 -37.036 2.177 0.000 6.000 0.000 N3 C7 #13 C8 #14 C9 9 3 3 1 1 -65.326 0.495 0.000 0.600 0.000 C1 C3 #9 C4 #10 C5 1 2 2 2 0 179.538 0.001 0.000 12.000 0.000 C1 C3 #9 C4 #10 H6 1 2 2 5 0 0.379 0.001 0.000 12.000 0.000 C2 N1 #4 C6 #12 C5 3 10 2 2 0 0.103 0.000 0.000 6.000 0.000 C2 N1 #4 C6 #12 H8 3 10 2 5 0 177.507 0.011 0.000 6.000 0.000 C2 N1 #4 C7 #13 C8 3 10 3 3 2 -35.350 2.008 0.000 6.000 0.000 C2 C3 #9 C1 #7 H3 3 2 1 5 2 -60.700 0.000 0.000 0.000 -0.108 C2 C3 #9 C1 #7 H4 3 2 1 5 2 179.421 0.000 0.000 0.000 -0.108 C2 C3 #9 C1 #7 H5 3 2 1 5 2 59.635 0.000 0.000 0.000 -0.108 C2 C3 #9 C4 #10 C5 3 2 2 2 0 -1.269 0.006 0.000 12.000 0.000 C2 C3 #9 C4 #10 H6 3 2 2 5 0 179.573 0.001 0.000 12.000 0.000 C3 C2 #8 N1 #4 C6 2 3 10 2 2 -1.759 0.006 0.000 6.000 0.000 C3 C2 #8 N1 #4 C7 2 3 10 3 2 173.962 0.066 0.000 6.000 0.000 C3 C4 #10 C5 #11 C6 2 2 2 2 1 -0.439 0.971 0.094 1.621 0.877 C3 C4 #10 C5 #11 H7 2 2 2 5 1 -178.370 0.000 0.317 1.421 -0.870 C4 C3 #9 C1 #7 H3 2 2 1 5 0 118.512 -0.720 0.501 -0.410 -0.535 C4 C3 #9 C1 #7 H4 2 2 1 5 0 -1.367 -0.034 0.501 -0.410 -0.535 C4 C3 #9 C1 #7 H5 2 2 1 5 0 -121.153 -0.714 0.501 -0.410 -0.535 C4 C5 #11 C6 #12 H8 2 2 2 5 0 -176.257 0.051 0.000 12.000 0.000 C5 C6 #12 N1 #4 C7 2 2 10 3 0 -175.590 0.035 0.000 6.000 0.000 C6 N1 #4 C7 #13 C8 2 10 3 3 2 140.383 2.440 0.000 6.000 0.000 C6 C5 #11 C4 #10 H6 2 2 2 5 1 178.750 0.000 0.317 1.421 -0.870 C7 N1 #4 C6 #12 H8 3 10 2 5 0 1.815 0.006 0.000 6.000 0.000 C7 N3 #6 O3 #3 H2 3 9 6 21 0 -176.504 0.013 0.000 3.600 0.000 C7 C8 #14 C9 #15 H9 3 3 1 5 2 104.005 0.372 0.000 0.000 0.446 C7 C8 #14 C9 #15 H10 3 3 1 5 2 -15.935 0.373 0.000 0.000 0.446 C7 C8 #14 C9 #15 H11 3 3 1 5 2 -135.726 0.375 0.000 0.000 0.446 C8 N2 #5 O2 #2 H1 3 9 6 21 0 -178.387 0.003 0.000 3.600 0.000 H6 C4 #10 C5 #11 H7 5 2 2 5 1 0.819 -0.406 -0.406 1.767 0.000 H7 C5 #11 C6 #12 H8 5 2 2 5 0 1.627 0.010 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 12.6121 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 70.253 26.378 55.148 -28.770 32.518 11.357 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.977 -0.053 0.016 -0.069 15.841 3.526 0.076 N1 #4 O2 #2 4.313 -0.045 0.011 -0.056 5.874 3.742 0.071 N1 #4 O3 #3 2.768 1.321 2.322 -1.001 6.820 3.742 0.071 N2 #5 O1 #1 3.286 -0.017 0.270 -0.287 29.108 3.655 0.072 N2 #5 N1 #4 3.025 0.555 1.233 -0.678 9.516 3.841 0.072 N3 #6 O1 #1 3.983 -0.058 0.024 -0.082 24.077 3.655 0.072 N3 #6 N2 #5 3.296 0.045 0.403 -0.358 19.588 3.789 0.072 C1 #7 O1 #1 2.781 1.187 2.105 -0.917 -6.931 3.747 0.067 C1 #7 N1 #4 3.821 -0.069 0.095 -0.164 -2.036 3.914 0.070 C2 #8 O2 #2 4.343 -0.044 0.012 -0.056 -15.683 3.799 0.067 C2 #8 O3 #3 4.022 -0.060 0.032 -0.092 -16.918 3.799 0.067 C2 #8 N2 #5 3.318 0.098 0.488 -0.390 -31.138 3.892 0.069 C2 #8 N3 #6 3.616 -0.049 0.174 -0.223 -21.453 3.892 0.069 C3 #9 N2 #5 4.516 -0.047 0.014 -0.061 4.619 4.015 0.066 C4 #10 O1 #1 3.551 -0.024 0.206 -0.230 5.913 3.916 0.061 C4 #10 N1 #4 2.801 2.771 4.251 -1.480 3.001 4.055 0.068 C5 #11 O1 #1 4.044 -0.058 0.040 -0.099 6.936 3.916 0.061 C5 #11 O3 #3 3.994 -0.062 0.052 -0.114 4.151 3.936 0.063 C5 #11 N3 #6 4.338 -0.056 0.024 -0.080 5.824 4.015 0.066 C5 #11 C1 #7 3.818 -0.052 0.151 -0.204 -1.335 4.075 0.067 C5 #11 C2 #8 2.816 2.856 4.355 -1.499 -8.024 4.095 0.067 C6 #12 O1 #1 3.570 -0.029 0.194 -0.222 1.608 3.916 0.061 C6 #12 O3 #3 2.795 1.895 3.040 -1.146 1.613 3.936 0.063 C6 #12 N2 #5 4.001 -0.066 0.069 -0.136 1.724 4.015 0.066 C6 #12 N3 #6 3.014 1.023 1.873 -0.850 1.710 4.015 0.066 C6 #12 C1 #7 4.285 -0.061 0.035 -0.096 -0.434 4.075 0.067 C6 #12 C3 #9 2.791 4.015 5.884 -1.869 0.445 4.193 0.068 C7 #13 O1 #1 2.800 1.183 2.092 -0.909 -25.401 3.776 0.066 C7 #13 O2 #2 3.647 -0.063 0.113 -0.175 -11.577 3.799 0.067 C7 #13 C3 #9 3.771 -0.041 0.188 -0.229 -4.115 4.095 0.067 C7 #13 C4 #10 4.199 -0.065 0.049 -0.114 -5.979 4.095 0.067 C7 #13 C5 #11 3.656 -0.006 0.274 -0.280 -5.141 4.095 0.067 C8 #14 O1 #1 2.702 1.815 2.956 -1.141 -26.752 3.776 0.066 C8 #14 O3 #3 3.651 -0.063 0.111 -0.174 -8.821 3.799 0.067 C8 #14 C2 #8 2.859 1.818 2.977 -1.159 20.505 3.984 0.068 C8 #14 C3 #9 4.292 -0.062 0.037 -0.098 -3.683 4.095 0.067 C8 #14 C6 #12 3.668 -0.011 0.264 -0.275 -1.068 4.095 0.067 C9 #15 O1 #1 3.070 0.253 0.739 -0.486 -3.701 3.747 0.067 C9 #15 O2 #2 2.691 1.939 3.141 -1.202 -1.868 3.771 0.068 C9 #15 O3 #3 4.313 -0.044 0.012 -0.056 -1.565 3.771 0.068 C9 #15 N1 #4 3.571 -0.034 0.220 -0.254 -0.961 3.914 0.070 C9 #15 N3 #6 3.066 0.478 1.103 -0.625 -2.501 3.867 0.069 C9 #15 C2 #8 3.688 -0.049 0.167 -0.216 3.336 3.961 0.068 H1 #16 C8 #14 3.003 -0.015 0.106 -0.121 12.693 3.299 0.033 H2 #17 C7 #13 3.026 -0.018 0.097 -0.115 16.516 3.299 0.033 H3 #18 O1 #1 2.743 0.088 0.319 -0.231 0.000 3.280 0.036 H3 #18 C2 #8 2.840 0.238 0.509 -0.271 0.000 3.633 0.027 H3 #18 C4 #10 3.205 0.045 0.192 -0.147 0.000 3.793 0.025 H4 #19 C2 #8 3.498 -0.026 0.044 -0.070 0.000 3.633 0.027 H4 #19 C4 #10 2.648 0.896 1.397 -0.501 0.000 3.793 0.025 H5 #20 O1 #1 2.795 0.053 0.258 -0.205 0.000 3.280 0.036 H5 #20 C2 #8 2.831 0.250 0.527 -0.277 0.000 3.633 0.027 H5 #20 C4 #10 3.219 0.040 0.183 -0.143 0.000 3.793 0.025 H6 #21 C1 #7 2.755 0.331 0.648 -0.317 1.841 3.599 0.028 H6 #21 C2 #8 3.465 -0.025 0.050 -0.075 6.542 3.633 0.027 H6 #21 C6 #12 3.361 0.002 0.110 -0.108 -0.449 3.793 0.025 H6 #21 H4 #19 2.442 0.076 0.230 -0.154 0.000 2.970 0.022 H7 #22 N1 #4 3.378 -0.026 0.058 -0.084 -2.496 3.563 0.030 H7 #22 C2 #8 3.901 -0.023 0.011 -0.034 7.760 3.633 0.027 H7 #22 C3 #9 3.379 -0.001 0.103 -0.104 -1.349 3.793 0.025 H7 #22 H6 #21 2.465 0.063 0.208 -0.145 2.229 2.970 0.022 H8 #23 O3 #3 2.315 1.324 2.056 -0.732 -7.099 3.325 0.035 H8 #23 N3 #6 2.748 0.240 0.533 -0.293 -9.133 3.489 0.031 H8 #23 C2 #8 3.387 -0.020 0.066 -0.087 6.690 3.633 0.027 H8 #23 C3 #9 3.875 -0.024 0.019 -0.043 -1.571 3.793 0.025 H8 #23 C4 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H8 #23 C7 #13 2.607 0.737 1.206 -0.469 7.171 3.633 0.027 H8 #23 H7 #22 2.442 0.076 0.230 -0.154 2.249 2.970 0.022 H9 #24 O2 #2 2.863 0.035 0.222 -0.187 0.000 3.325 0.035 H9 #24 N2 #5 2.906 0.083 0.288 -0.205 0.000 3.489 0.031 H9 #24 N3 #6 3.303 -0.027 0.062 -0.089 0.000 3.489 0.031 H9 #24 C7 #13 3.170 0.015 0.148 -0.133 0.000 3.633 0.027 H10 #25 O1 #1 2.991 -0.017 0.115 -0.132 0.000 3.280 0.036 H10 #25 N1 #4 3.516 -0.030 0.035 -0.065 0.000 3.563 0.030 H10 #25 N2 #5 3.362 -0.030 0.050 -0.079 0.000 3.489 0.031 H10 #25 N3 #6 2.941 0.061 0.251 -0.189 0.000 3.489 0.031 H10 #25 C2 #8 3.620 -0.027 0.029 -0.056 0.000 3.633 0.027 H10 #25 C7 #13 2.609 0.730 1.197 -0.467 0.000 3.633 0.027 H11 #26 O1 #1 2.994 -0.018 0.113 -0.131 0.000 3.280 0.036 H11 #26 O2 #2 2.542 0.423 0.825 -0.402 0.000 3.325 0.035 H11 #26 N2 #5 2.778 0.200 0.474 -0.273 0.000 3.489 0.031 H11 #26 C2 #8 3.879 -0.024 0.012 -0.036 0.000 3.633 0.027 H11 #26 C7 #13 3.383 -0.020 0.067 -0.087 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRIS(ETHYLSULFONYL)-AMINE 981051411 New Structure Name/Conformational Index: DODNOZ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NSO2 S1 #2 SO2N O1 #3 O2S O2 #4 O2S C1 #5 CR C2 #6 CR S2 #7 SO2N O3 #8 O2S O4 #9 O2S C3 #10 CR C4 #11 CR S3 #12 SO2N O5 #13 O2S O6 #14 O2S C7 #15 CR C8 #16 CR H11 #17 HC H12 #18 HC H21 #19 HC H22 #20 HC H23 #21 HC H31 #22 HC H32 #23 HC H41 #24 HC H42 #25 HC H43 #26 HC H71 #27 HC H72 #28 HC H81 #29 HC H82 #30 HC H83 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 43 S1 #2 18 O1 #3 32 O2 #4 32 C1 #5 1 C2 #6 1 S2 #7 18 O3 #8 32 O4 #9 32 C3 #10 1 C4 #11 1 S3 #12 18 O5 #13 32 O6 #14 32 C7 #15 1 C8 #16 1 H11 #17 5 H12 #18 5 H21 #19 5 H22 #20 5 H23 #21 5 H31 #22 5 H32 #23 5 H41 #24 5 H42 #25 5 H43 #26 5 H71 #27 5 H72 #28 5 H81 #29 5 H82 #30 5 H83 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 S2 #7 0.000 O3 #8 0.000 O4 #9 0.000 C3 #10 0.000 C4 #11 0.000 S3 #12 0.000 O5 #13 0.000 O6 #14 0.000 C7 #15 0.000 C8 #16 0.000 H11 #17 0.000 H12 #18 0.000 H21 #19 0.000 H22 #20 0.000 H23 #21 0.000 H31 #22 0.000 H32 #23 0.000 H41 #24 0.000 H42 #25 0.000 H43 #26 0.000 H71 #27 0.000 H72 #28 0.000 H81 #29 0.000 H82 #30 0.000 H83 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.414 S1 #2 1.333 O1 #3 -0.650 O2 #4 -0.650 C1 #5 0.105 C2 #6 0.000 S2 #7 1.333 O3 #8 -0.650 O4 #9 -0.650 C3 #10 0.105 C4 #11 0.000 S3 #12 1.333 O5 #13 -0.650 O6 #14 -0.650 C7 #15 0.105 C8 #16 0.000 H11 #17 0.000 H12 #18 0.000 H21 #19 0.000 H22 #20 0.000 H23 #21 0.000 H31 #22 0.000 H32 #23 0.000 H41 #24 0.000 H42 #25 0.000 H43 #26 0.000 H71 #27 0.000 H72 #28 0.000 H81 #29 0.000 H82 #30 0.000 H83 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -309.76323 Bond Stretching 2.05165 Angle Bending 9.21588 Out-of-Plane Bending 0.00000 Stretch-Bend -0.07239 Bond Torsion Rotatable Bonds -5.35859 Ring Bonds 0.00000 Total Torsion -5.35859 Nonbonded vdW Repulsion 50.97077 vdW Attraction -38.02641 Net vdW 12.94436 Electrostatic -328.54414 RMS gradient = 4.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 S1 #2 43 18 0 1.662 1.710 -0.048 0.615 3.301 N1 #1 S2 #7 43 18 0 1.671 1.710 -0.039 0.399 3.301 N1 #1 S3 #12 43 18 0 1.665 1.710 -0.045 0.530 3.301 S1 #2 O1 #3 18 32 0 1.451 1.450 0.001 0.001 10.748 S1 #2 O2 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #2 C1 #5 18 1 0 1.796 1.772 0.024 0.131 3.258 C1 #5 C2 #6 1 1 0 1.514 1.508 0.006 0.011 4.258 C1 #5 H11 #17 1 5 0 1.090 1.093 -0.003 0.003 4.766 C1 #5 H12 #18 1 5 0 1.097 1.093 0.004 0.004 4.766 C2 #6 H21 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #6 H22 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #6 H23 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 S2 #7 O3 #8 18 32 0 1.450 1.450 0.000 0.000 10.748 S2 #7 O4 #9 18 32 0 1.448 1.450 -0.002 0.002 10.748 S2 #7 C3 #10 18 1 0 1.793 1.772 0.021 0.101 3.258 C3 #10 C4 #11 1 1 0 1.515 1.508 0.007 0.015 4.258 C3 #10 H31 #22 1 5 0 1.089 1.093 -0.004 0.005 4.766 C3 #10 H32 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #11 H41 #24 1 5 0 1.092 1.093 -0.001 0.000 4.766 C4 #11 H42 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #11 H43 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 S3 #12 O5 #13 18 32 0 1.449 1.450 -0.001 0.000 10.748 S3 #12 O6 #14 18 32 0 1.450 1.450 0.000 0.000 10.748 S3 #12 C7 #15 18 1 0 1.801 1.772 0.029 0.192 3.258 C7 #15 C8 #16 1 1 0 1.518 1.508 0.010 0.030 4.258 C7 #15 H71 #27 1 5 0 1.090 1.093 -0.003 0.002 4.766 C7 #15 H72 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766 C8 #16 H81 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #16 H82 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #16 H83 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.0517 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 N1 #1 S2 18 43 18 0 116.356 120.463 -4.107 0.435 1.144 S1 N1 #1 S3 18 43 18 0 118.031 120.463 -2.432 0.151 1.144 S2 N1 #1 S3 18 43 18 0 116.719 120.463 -3.744 0.361 1.144 N1 S1 #2 O1 43 18 32 0 108.738 108.548 0.190 0.001 1.569 N1 S1 #2 O2 43 18 32 0 108.866 108.548 0.318 0.003 1.569 N1 S1 #2 C1 43 18 1 0 106.803 98.014 8.789 2.303 1.449 O1 S1 #2 O2 32 18 32 0 119.573 120.924 -1.351 0.063 1.569 O1 S1 #2 C1 32 18 1 0 104.306 107.066 -2.760 0.246 1.446 O2 S1 #2 C1 32 18 1 0 107.817 107.066 0.751 0.018 1.446 S1 C1 #5 C2 18 1 1 0 113.596 109.315 4.281 0.426 1.093 S1 C1 #5 H11 18 1 5 0 110.062 106.855 3.207 0.146 0.663 S1 C1 #5 H12 18 1 5 0 105.343 106.855 -1.512 0.034 0.663 C2 C1 #5 H11 1 1 5 0 111.955 110.549 1.406 0.027 0.636 C2 C1 #5 H12 1 1 5 0 109.189 110.549 -1.360 0.026 0.636 H11 C1 #5 H12 5 1 5 0 106.217 108.836 -2.619 0.079 0.516 C1 C2 #6 H21 1 1 5 0 110.129 110.549 -0.420 0.002 0.636 C1 C2 #6 H22 1 1 5 0 111.651 110.549 1.102 0.017 0.636 C1 C2 #6 H23 1 1 5 0 111.177 110.549 0.628 0.005 0.636 H21 C2 #6 H22 5 1 5 0 107.704 108.836 -1.132 0.015 0.516 H21 C2 #6 H23 5 1 5 0 107.991 108.836 -0.845 0.008 0.516 H22 C2 #6 H23 5 1 5 0 108.045 108.836 -0.791 0.007 0.516 N1 S2 #7 O3 43 18 32 0 110.384 108.548 1.836 0.114 1.569 N1 S2 #7 O4 43 18 32 0 109.122 108.548 0.574 0.011 1.569 N1 S2 #7 C3 43 18 1 0 104.586 98.014 6.572 1.309 1.449 O3 S2 #7 O4 32 18 32 0 117.688 120.924 -3.236 0.368 1.569 O3 S2 #7 C3 32 18 1 0 105.659 107.066 -1.407 0.063 1.446 O4 S2 #7 C3 32 18 1 0 108.544 107.066 1.478 0.069 1.446 S2 C3 #10 C4 18 1 1 0 112.818 109.315 3.503 0.287 1.093 S2 C3 #10 H31 18 1 5 0 109.992 106.855 3.137 0.140 0.663 S2 C3 #10 H32 18 1 5 0 105.755 106.855 -1.100 0.018 0.663 C4 C3 #10 H31 1 1 5 0 111.423 110.549 0.874 0.011 0.636 C4 C3 #10 H32 1 1 5 0 109.524 110.549 -1.025 0.015 0.636 H31 C3 #10 H32 5 1 5 0 107.011 108.836 -1.825 0.038 0.516 C3 C4 #11 H41 1 1 5 0 111.562 110.549 1.013 0.014 0.636 C3 C4 #11 H42 1 1 5 0 110.209 110.549 -0.340 0.002 0.636 C3 C4 #11 H43 1 1 5 0 111.226 110.549 0.677 0.006 0.636 H41 C4 #11 H42 5 1 5 0 108.026 108.836 -0.810 0.007 0.516 H41 C4 #11 H43 5 1 5 0 107.694 108.836 -1.142 0.015 0.516 H42 C4 #11 H43 5 1 5 0 107.982 108.836 -0.854 0.008 0.516 N1 S3 #12 O5 43 18 32 0 108.281 108.548 -0.267 0.002 1.569 N1 S3 #12 O6 43 18 32 0 109.224 108.548 0.676 0.016 1.569 N1 S3 #12 C7 43 18 1 0 104.852 98.014 6.838 1.414 1.449 O5 S3 #12 O6 32 18 32 0 117.146 120.924 -3.778 0.504 1.569 O5 S3 #12 C7 32 18 1 0 109.481 107.066 2.415 0.182 1.446 O6 S3 #12 C7 32 18 1 0 107.173 107.066 0.107 0.000 1.446 S3 C7 #15 C8 18 1 1 0 110.911 109.315 1.596 0.060 1.093 S3 C7 #15 H71 18 1 5 0 109.289 106.855 2.434 0.085 0.663 S3 C7 #15 H72 18 1 5 0 107.918 106.855 1.063 0.016 0.663 C8 C7 #15 H71 1 1 5 0 109.275 110.549 -1.274 0.023 0.636 C8 C7 #15 H72 1 1 5 0 109.907 110.549 -0.642 0.006 0.636 H71 C7 #15 H72 5 1 5 0 109.517 108.836 0.681 0.005 0.516 C7 C8 #16 H81 1 1 5 0 111.052 110.549 0.503 0.004 0.636 C7 C8 #16 H82 1 1 5 0 110.305 110.549 -0.244 0.001 0.636 C7 C8 #16 H83 1 1 5 0 111.212 110.549 0.663 0.006 0.636 H81 C8 #16 H82 5 1 5 0 108.233 108.836 -0.603 0.004 0.516 H81 C8 #16 H83 5 1 5 0 107.821 108.836 -1.015 0.012 0.516 H82 C8 #16 H83 5 1 5 0 108.101 108.836 -0.735 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 9.2159 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 N1 #1 S2 18 43 18 0 116.356 -4.107 -0.048 0.250 0.500 S2 N1 #1 S1 18 43 18 0 116.356 -4.107 -0.039 0.203 0.500 S1 N1 #1 S3 18 43 18 0 118.031 -2.432 -0.048 0.148 0.500 S3 N1 #1 S1 18 43 18 0 118.031 -2.432 -0.045 0.138 0.500 S2 N1 #1 S3 18 43 18 0 116.719 -3.744 -0.039 0.185 0.500 S3 N1 #1 S2 18 43 18 0 116.719 -3.744 -0.045 0.212 0.500 N1 S1 #2 O1 43 18 32 0 108.738 0.190 -0.048 -0.007 0.281 O1 S1 #2 N1 32 18 43 0 108.738 0.190 0.001 0.000 0.384 N1 S1 #2 O2 43 18 32 0 108.866 0.318 -0.048 -0.011 0.281 O2 S1 #2 N1 32 18 43 0 108.866 0.318 -0.001 0.000 0.384 N1 S1 #2 C1 43 18 1 0 106.803 8.789 -0.048 -0.649 0.607 C1 S1 #2 N1 1 18 43 0 106.803 8.789 0.024 -0.004 -0.008 O1 S1 #2 O2 32 18 32 0 119.573 -1.351 0.001 -0.002 0.404 O2 S1 #2 O1 32 18 32 0 119.573 -1.351 -0.001 0.002 0.404 O1 S1 #2 C1 32 18 1 0 104.306 -2.760 0.001 -0.003 0.390 C1 S1 #2 O1 1 18 32 0 104.306 -2.760 0.024 0.015 -0.091 O2 S1 #2 C1 32 18 1 0 107.817 0.751 -0.001 -0.001 0.390 C1 S1 #2 O2 1 18 32 0 107.817 0.751 0.024 -0.004 -0.091 S1 C1 #5 C2 18 1 1 0 113.596 4.281 0.024 0.130 0.500 C2 C1 #5 S1 1 1 18 0 113.596 4.281 0.006 0.019 0.300 S1 C1 #5 H11 18 1 5 0 110.062 3.207 0.024 0.042 0.218 H11 C1 #5 S1 5 1 18 0 110.062 3.207 -0.003 -0.003 0.121 S1 C1 #5 H12 18 1 5 0 105.343 -1.512 0.024 -0.020 0.218 H12 C1 #5 S1 5 1 18 0 105.343 -1.512 0.004 -0.002 0.121 C2 C1 #5 H11 1 1 5 0 111.955 1.406 0.006 0.005 0.227 H11 C1 #5 C2 5 1 1 0 111.955 1.406 -0.003 -0.001 0.070 C2 C1 #5 H12 1 1 5 0 109.189 -1.360 0.006 -0.005 0.227 H12 C1 #5 C2 5 1 1 0 109.189 -1.360 0.004 -0.001 0.070 H11 C1 #5 H12 5 1 5 0 106.217 -2.619 -0.003 0.002 0.115 H12 C1 #5 H11 5 1 5 0 106.217 -2.619 0.004 -0.003 0.115 C1 C2 #6 H21 1 1 5 0 110.129 -0.420 0.006 -0.001 0.227 H21 C2 #6 C1 5 1 1 0 110.129 -0.420 0.001 0.000 0.070 C1 C2 #6 H22 1 1 5 0 111.651 1.102 0.006 0.004 0.227 H22 C2 #6 C1 5 1 1 0 111.651 1.102 0.000 0.000 0.070 C1 C2 #6 H23 1 1 5 0 111.177 0.628 0.006 0.002 0.227 H23 C2 #6 C1 5 1 1 0 111.177 0.628 0.001 0.000 0.070 H21 C2 #6 H22 5 1 5 0 107.704 -1.132 0.001 0.000 0.115 H22 C2 #6 H21 5 1 5 0 107.704 -1.132 0.000 0.000 0.115 H21 C2 #6 H23 5 1 5 0 107.991 -0.845 0.001 0.000 0.115 H23 C2 #6 H21 5 1 5 0 107.991 -0.845 0.001 0.000 0.115 H22 C2 #6 H23 5 1 5 0 108.045 -0.791 0.000 0.000 0.115 H23 C2 #6 H22 5 1 5 0 108.045 -0.791 0.001 0.000 0.115 N1 S2 #7 O3 43 18 32 0 110.384 1.836 -0.039 -0.051 0.281 O3 S2 #7 N1 32 18 43 0 110.384 1.836 0.000 0.000 0.384 N1 S2 #7 O4 43 18 32 0 109.122 0.574 -0.039 -0.016 0.281 O4 S2 #7 N1 32 18 43 0 109.122 0.574 -0.002 -0.001 0.384 N1 S2 #7 C3 43 18 1 0 104.586 6.572 -0.039 -0.395 0.607 C3 S2 #7 N1 1 18 43 0 104.586 6.572 0.021 -0.003 -0.008 O3 S2 #7 O4 32 18 32 0 117.688 -3.236 0.000 0.001 0.404 O4 S2 #7 O3 32 18 32 0 117.688 -3.236 -0.002 0.006 0.404 O3 S2 #7 C3 32 18 1 0 105.659 -1.407 0.000 0.000 0.390 C3 S2 #7 O3 1 18 32 0 105.659 -1.407 0.021 0.007 -0.091 O4 S2 #7 C3 32 18 1 0 108.544 1.478 -0.002 -0.003 0.390 C3 S2 #7 O4 1 18 32 0 108.544 1.478 0.021 -0.007 -0.091 S2 C3 #10 C4 18 1 1 0 112.818 3.503 0.021 0.093 0.500 C4 C3 #10 S2 1 1 18 0 112.818 3.503 0.007 0.019 0.300 S2 C3 #10 H31 18 1 5 0 109.992 3.137 0.021 0.036 0.218 H31 C3 #10 S2 5 1 18 0 109.992 3.137 -0.004 -0.004 0.121 S2 C3 #10 H32 18 1 5 0 105.755 -1.100 0.021 -0.013 0.218 H32 C3 #10 S2 5 1 18 0 105.755 -1.100 0.003 -0.001 0.121 C4 C3 #10 H31 1 1 5 0 111.423 0.874 0.007 0.004 0.227 H31 C3 #10 C4 5 1 1 0 111.423 0.874 -0.004 -0.001 0.070 C4 C3 #10 H32 1 1 5 0 109.524 -1.025 0.007 -0.004 0.227 H32 C3 #10 C4 5 1 1 0 109.524 -1.025 0.003 -0.001 0.070 H31 C3 #10 H32 5 1 5 0 107.011 -1.825 -0.004 0.002 0.115 H32 C3 #10 H31 5 1 5 0 107.011 -1.825 0.003 -0.002 0.115 C3 C4 #11 H41 1 1 5 0 111.562 1.013 0.007 0.004 0.227 H41 C4 #11 C3 5 1 1 0 111.562 1.013 -0.001 0.000 0.070 C3 C4 #11 H42 1 1 5 0 110.209 -0.340 0.007 -0.001 0.227 H42 C4 #11 C3 5 1 1 0 110.209 -0.340 0.001 0.000 0.070 C3 C4 #11 H43 1 1 5 0 111.226 0.677 0.007 0.003 0.227 H43 C4 #11 C3 5 1 1 0 111.226 0.677 0.002 0.000 0.070 H41 C4 #11 H42 5 1 5 0 108.026 -0.810 -0.001 0.000 0.115 H42 C4 #11 H41 5 1 5 0 108.026 -0.810 0.001 0.000 0.115 H41 C4 #11 H43 5 1 5 0 107.694 -1.142 -0.001 0.000 0.115 H43 C4 #11 H41 5 1 5 0 107.694 -1.142 0.002 -0.001 0.115 H42 C4 #11 H43 5 1 5 0 107.982 -0.854 0.001 0.000 0.115 H43 C4 #11 H42 5 1 5 0 107.982 -0.854 0.002 0.000 0.115 N1 S3 #12 O5 43 18 32 0 108.281 -0.267 -0.045 0.009 0.281 O5 S3 #12 N1 32 18 43 0 108.281 -0.267 -0.001 0.000 0.384 N1 S3 #12 O6 43 18 32 0 109.224 0.676 -0.045 -0.022 0.281 O6 S3 #12 N1 32 18 43 0 109.224 0.676 0.000 0.000 0.384 N1 S3 #12 C7 43 18 1 0 104.852 6.838 -0.045 -0.470 0.607 C7 S3 #12 N1 1 18 43 0 104.852 6.838 0.029 -0.004 -0.008 O5 S3 #12 O6 32 18 32 0 117.146 -3.778 -0.001 0.002 0.404 O6 S3 #12 O5 32 18 32 0 117.146 -3.778 0.000 0.001 0.404 O5 S3 #12 C7 32 18 1 0 109.481 2.415 -0.001 -0.001 0.390 C7 S3 #12 O5 1 18 32 0 109.481 2.415 0.029 -0.016 -0.091 O6 S3 #12 C7 32 18 1 0 107.173 0.107 0.000 0.000 0.390 C7 S3 #12 O6 1 18 32 0 107.173 0.107 0.029 -0.001 -0.091 S3 C7 #15 C8 18 1 1 0 110.911 1.596 0.029 0.059 0.500 C8 C7 #15 S3 1 1 18 0 110.911 1.596 0.010 0.012 0.300 S3 C7 #15 H71 18 1 5 0 109.289 2.434 0.029 0.039 0.218 H71 C7 #15 S3 5 1 18 0 109.289 2.434 -0.003 -0.002 0.121 S3 C7 #15 H72 18 1 5 0 107.918 1.063 0.029 0.017 0.218 H72 C7 #15 S3 5 1 18 0 107.918 1.063 -0.001 0.000 0.121 C8 C7 #15 H71 1 1 5 0 109.275 -1.274 0.010 -0.007 0.227 H71 C7 #15 C8 5 1 1 0 109.275 -1.274 -0.003 0.001 0.070 C8 C7 #15 H72 1 1 5 0 109.907 -0.642 0.010 -0.004 0.227 H72 C7 #15 C8 5 1 1 0 109.907 -0.642 -0.001 0.000 0.070 H71 C7 #15 H72 5 1 5 0 109.517 0.681 -0.003 -0.001 0.115 H72 C7 #15 H71 5 1 5 0 109.517 0.681 -0.001 0.000 0.115 C7 C8 #16 H81 1 1 5 0 111.052 0.503 0.010 0.003 0.227 H81 C8 #16 C7 5 1 1 0 111.052 0.503 0.002 0.000 0.070 C7 C8 #16 H82 1 1 5 0 110.305 -0.244 0.010 -0.001 0.227 H82 C8 #16 C7 5 1 1 0 110.305 -0.244 0.001 0.000 0.070 C7 C8 #16 H83 1 1 5 0 111.212 0.663 0.010 0.004 0.227 H83 C8 #16 C7 5 1 1 0 111.212 0.663 0.002 0.000 0.070 H81 C8 #16 H82 5 1 5 0 108.233 -0.603 0.002 0.000 0.115 H82 C8 #16 H81 5 1 5 0 108.233 -0.603 0.001 0.000 0.115 H81 C8 #16 H83 5 1 5 0 107.821 -1.015 0.002 0.000 0.115 H83 C8 #16 H81 5 1 5 0 107.821 -1.015 0.002 0.000 0.115 H82 C8 #16 H83 5 1 5 0 108.101 -0.735 0.001 0.000 0.115 H83 C8 #16 H82 5 1 5 0 108.101 -0.735 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0724 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 S2 S3 #12 18 43 18 18 29.301 0.000 0.000 S1 N1 S3 S2 #7 18 43 18 18 -29.789 0.000 0.000 S2 N1 S3 S1 #2 18 43 18 18 29.403 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 S1 #2 C1 #5 C2 43 18 1 1 0 46.245 0.012 0.000 0.000 0.100 N1 S1 #2 C1 #5 H11 43 18 1 5 0 -80.186 -0.369 0.000 -0.412 0.121 N1 S1 #2 C1 #5 H12 43 18 1 5 0 165.703 -0.009 0.000 -0.412 0.121 N1 S2 #7 C3 #10 C4 43 18 1 1 0 58.449 0.000 0.000 0.000 0.100 N1 S2 #7 C3 #10 H31 43 18 1 5 0 -66.633 -0.344 0.000 -0.412 0.121 N1 S2 #7 C3 #10 H32 43 18 1 5 0 178.147 0.000 0.000 -0.412 0.121 N1 S3 #12 C7 #15 C8 43 18 1 1 0 -175.497 0.001 0.000 0.000 0.100 N1 S3 #12 C7 #15 H71 43 18 1 5 0 63.965 -0.331 0.000 -0.412 0.121 N1 S3 #12 C7 #15 H72 43 18 1 5 0 -55.057 -0.275 0.000 -0.412 0.121 S1 N1 #1 S2 #7 O3 18 43 18 32 0 -168.660 0.030 0.000 0.000 0.350 S1 N1 #1 S2 #7 O4 18 43 18 32 0 -37.856 0.105 0.000 0.000 0.350 S1 N1 #1 S2 #7 C3 18 43 18 1 0 78.122 0.073 0.000 0.000 0.350 S1 N1 #1 S3 #12 O5 18 43 18 32 0 -152.442 0.153 0.000 0.000 0.350 S1 N1 #1 S3 #12 O6 18 43 18 32 0 -23.828 0.231 0.000 0.000 0.350 S1 N1 #1 S3 #12 C7 18 43 18 1 0 90.753 0.182 0.000 0.000 0.350 S1 C1 #5 C2 #6 H21 18 1 1 5 0 174.765 0.006 0.000 0.000 0.300 S1 C1 #5 C2 #6 H22 18 1 1 5 0 -65.633 0.006 0.000 0.000 0.300 S1 C1 #5 C2 #6 H23 18 1 1 5 0 55.110 0.005 0.000 0.000 0.300 O1 S1 #2 N1 #1 S2 32 18 43 18 0 -38.288 0.101 0.000 0.000 0.350 O1 S1 #2 N1 #1 S3 32 18 43 18 0 175.384 0.005 0.000 0.000 0.350 O1 S1 #2 C1 #5 C2 32 18 1 1 0 -68.799 0.005 0.000 0.000 0.100 O1 S1 #2 C1 #5 H11 32 18 1 5 0 164.769 0.099 0.000 0.585 0.388 O1 S1 #2 C1 #5 H12 32 18 1 5 0 50.659 0.373 0.000 0.585 0.388 O2 S1 #2 N1 #1 S2 32 18 43 18 0 93.522 0.207 0.000 0.000 0.350 O2 S1 #2 N1 #1 S3 32 18 43 18 0 -52.806 0.012 0.000 0.000 0.350 O2 S1 #2 C1 #5 C2 32 18 1 1 0 163.107 0.018 0.000 0.000 0.100 O2 S1 #2 C1 #5 H11 32 18 1 5 0 36.676 0.336 0.000 0.585 0.388 O2 S1 #2 C1 #5 H12 32 18 1 5 0 -77.435 0.633 0.000 0.585 0.388 C1 S1 #2 N1 #1 S2 1 18 43 18 0 -150.313 0.172 0.000 0.000 0.350 C1 S1 #2 N1 #1 S3 1 18 43 18 0 63.359 0.003 0.000 0.000 0.350 S2 N1 #1 S3 #12 O5 18 43 18 32 0 61.350 0.000 0.000 0.000 0.350 S2 N1 #1 S3 #12 O6 18 43 18 32 0 -170.035 0.023 0.000 0.000 0.350 S2 N1 #1 S3 #12 C7 18 43 18 1 0 -55.454 0.005 0.000 0.000 0.350 S2 C3 #10 C4 #11 H41 18 1 1 5 0 -61.942 0.001 0.000 0.000 0.300 S2 C3 #10 C4 #11 H42 18 1 1 5 0 178.056 0.001 0.000 0.000 0.300 S2 C3 #10 C4 #11 H43 18 1 1 5 0 58.328 0.001 0.000 0.000 0.300 O3 S2 #7 N1 #1 S3 32 18 43 18 0 -21.883 0.247 0.000 0.000 0.350 O3 S2 #7 C3 #10 C4 32 18 1 1 0 -58.084 0.000 0.000 0.000 0.100 O3 S2 #7 C3 #10 H31 32 18 1 5 0 176.834 0.004 0.000 0.585 0.388 O3 S2 #7 C3 #10 H32 32 18 1 5 0 61.614 0.453 0.000 0.585 0.388 O4 S2 #7 N1 #1 S3 32 18 43 18 0 108.921 0.321 0.000 0.000 0.350 O4 S2 #7 C3 #10 C4 32 18 1 1 0 174.828 0.002 0.000 0.000 0.100 O4 S2 #7 C3 #10 H31 32 18 1 5 0 49.747 0.368 0.000 0.585 0.388 O4 S2 #7 C3 #10 H32 32 18 1 5 0 -65.474 0.492 0.000 0.585 0.388 C3 S2 #7 N1 #1 S3 1 18 43 18 0 -135.101 0.298 0.000 0.000 0.350 S3 C7 #15 C8 #16 H81 18 1 1 5 0 -59.499 0.000 0.000 0.000 0.300 S3 C7 #15 C8 #16 H82 18 1 1 5 0 -179.491 0.000 0.000 0.000 0.300 S3 C7 #15 C8 #16 H83 18 1 1 5 0 60.578 0.000 0.000 0.000 0.300 O5 S3 #12 C7 #15 C8 32 18 1 1 0 68.525 0.005 0.000 0.000 0.100 O5 S3 #12 C7 #15 H71 32 18 1 5 0 -52.013 0.380 0.000 0.585 0.388 O5 S3 #12 C7 #15 H72 32 18 1 5 0 -171.035 0.035 0.000 0.585 0.388 O6 S3 #12 C7 #15 C8 32 18 1 1 0 -59.489 0.000 0.000 0.000 0.100 O6 S3 #12 C7 #15 H71 32 18 1 5 0 179.973 0.000 0.000 0.585 0.388 O6 S3 #12 C7 #15 H72 32 18 1 5 0 60.950 0.447 0.000 0.585 0.388 H11 C1 #5 C2 #6 H21 5 1 1 5 0 -59.807 -0.822 0.284 -1.386 0.314 H11 C1 #5 C2 #6 H22 5 1 1 5 0 59.795 -0.822 0.284 -1.386 0.314 H11 C1 #5 C2 #6 H23 5 1 1 5 0 -179.462 0.000 0.284 -1.386 0.314 H12 C1 #5 C2 #6 H21 5 1 1 5 0 57.523 -0.767 0.284 -1.386 0.314 H12 C1 #5 C2 #6 H22 5 1 1 5 0 177.125 -0.002 0.284 -1.386 0.314 H12 C1 #5 C2 #6 H23 5 1 1 5 0 -62.132 -0.874 0.284 -1.386 0.314 H31 C3 #10 C4 #11 H41 5 1 1 5 0 62.358 -0.879 0.284 -1.386 0.314 H31 C3 #10 C4 #11 H42 5 1 1 5 0 -57.644 -0.770 0.284 -1.386 0.314 H31 C3 #10 C4 #11 H43 5 1 1 5 0 -177.372 -0.001 0.284 -1.386 0.314 H32 C3 #10 C4 #11 H41 5 1 1 5 0 -179.441 0.000 0.284 -1.386 0.314 H32 C3 #10 C4 #11 H42 5 1 1 5 0 60.557 -0.839 0.284 -1.386 0.314 H32 C3 #10 C4 #11 H43 5 1 1 5 0 -59.171 -0.807 0.284 -1.386 0.314 H71 C7 #15 C8 #16 H81 5 1 1 5 0 61.048 -0.850 0.284 -1.386 0.314 H71 C7 #15 C8 #16 H82 5 1 1 5 0 -58.945 -0.802 0.284 -1.386 0.314 H71 C7 #15 C8 #16 H83 5 1 1 5 0 -178.876 0.000 0.284 -1.386 0.314 H72 C7 #15 C8 #16 H81 5 1 1 5 0 -178.750 0.000 0.284 -1.386 0.314 H72 C7 #15 C8 #16 H82 5 1 1 5 0 61.258 -0.855 0.284 -1.386 0.314 H72 C7 #15 C8 #16 H83 5 1 1 5 0 -58.674 -0.795 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -5.3586 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -320.958 12.944 50.971 -38.026 -328.544 -5.359 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #6 N1 #1 3.116 0.451 1.064 -0.613 0.000 3.914 0.070 C2 #6 O1 #3 3.180 0.159 0.595 -0.436 0.000 3.795 0.069 C2 #6 O2 #4 3.948 -0.065 0.041 -0.107 0.000 3.795 0.069 S2 #7 O1 #3 3.022 1.015 2.276 -1.261 -70.231 3.830 0.136 S2 #7 O2 #4 3.552 -0.094 0.350 -0.443 -59.895 3.830 0.136 S2 #7 C1 #5 4.267 -0.115 0.052 -0.167 8.088 3.968 0.135 S2 #7 C2 #6 4.455 -0.096 0.030 -0.126 0.000 3.968 0.135 O3 #8 S1 #2 4.064 -0.121 0.063 -0.184 -52.443 3.830 0.136 O4 #9 S1 #2 3.030 0.972 2.212 -1.240 -70.049 3.830 0.136 O4 #9 O1 #3 3.012 0.209 0.713 -0.504 45.823 3.620 0.076 O4 #9 O2 #4 3.306 -0.038 0.238 -0.276 41.807 3.620 0.076 C3 #10 S1 #2 3.513 0.014 0.609 -0.595 9.800 3.968 0.135 C3 #10 O1 #3 3.040 0.401 0.983 -0.583 -7.349 3.795 0.069 C3 #10 C2 #6 4.348 -0.052 0.019 -0.071 0.000 3.938 0.068 C4 #11 N1 #1 3.170 0.333 0.883 -0.549 0.000 3.914 0.070 C4 #11 S1 #2 4.130 -0.127 0.080 -0.207 0.000 3.968 0.135 C4 #11 O1 #3 3.866 -0.068 0.054 -0.122 0.000 3.795 0.069 C4 #11 C2 #6 3.975 -0.067 0.060 -0.127 0.000 3.938 0.068 C4 #11 O3 #8 3.086 0.305 0.835 -0.529 0.000 3.795 0.069 C4 #11 O4 #9 3.966 -0.064 0.039 -0.103 0.000 3.795 0.069 S3 #12 O1 #3 4.067 -0.121 0.062 -0.183 -52.403 3.830 0.136 S3 #12 O2 #4 3.176 0.402 1.318 -0.917 -66.887 3.830 0.136 S3 #12 C1 #5 3.410 0.144 0.866 -0.721 10.091 3.968 0.135 S3 #12 C2 #6 3.738 -0.112 0.286 -0.398 0.000 3.968 0.135 S3 #12 O3 #8 2.976 1.286 2.678 -1.392 -71.296 3.830 0.136 S3 #12 O4 #9 3.712 -0.131 0.202 -0.333 -57.358 3.830 0.136 S3 #12 C3 #10 4.138 -0.126 0.078 -0.205 8.339 3.968 0.135 S3 #12 C4 #11 4.231 -0.118 0.059 -0.177 0.000 3.968 0.135 O5 #13 S1 #2 4.004 -0.126 0.076 -0.203 -53.215 3.830 0.136 O5 #13 C1 #5 4.380 -0.043 0.011 -0.054 -5.126 3.795 0.069 O5 #13 C2 #6 4.228 -0.051 0.017 -0.068 0.000 3.795 0.069 O5 #13 S2 #7 3.224 0.280 1.112 -0.832 -65.908 3.830 0.136 O5 #13 O3 #8 2.793 0.803 1.622 -0.819 49.347 3.620 0.076 O5 #13 C3 #10 4.227 -0.051 0.017 -0.068 -5.309 3.795 0.069 O5 #13 C4 #11 3.916 -0.066 0.046 -0.112 0.000 3.795 0.069 O6 #14 S1 #2 2.983 1.245 2.618 -1.373 -71.146 3.830 0.136 O6 #14 O2 #4 3.092 0.103 0.528 -0.426 44.660 3.620 0.076 O6 #14 C1 #5 2.867 0.974 1.822 -0.848 -7.783 3.795 0.069 O6 #14 C2 #6 3.400 -0.011 0.271 -0.283 0.000 3.795 0.069 O6 #14 S2 #7 4.062 -0.121 0.064 -0.185 -52.476 3.830 0.136 C7 #15 S1 #2 3.702 -0.101 0.323 -0.424 9.307 3.968 0.135 C7 #15 O2 #4 3.379 -0.002 0.292 -0.294 -6.622 3.795 0.069 C7 #15 S2 #7 3.255 0.501 1.477 -0.975 10.567 3.968 0.135 C7 #15 O3 #8 3.162 0.182 0.634 -0.452 -7.069 3.795 0.069 C7 #15 O4 #9 3.566 -0.056 0.152 -0.207 -6.280 3.795 0.069 C8 #16 N1 #1 4.102 -0.065 0.038 -0.103 0.000 3.914 0.070 C8 #16 S2 #7 4.704 -0.074 0.014 -0.088 0.000 3.968 0.135 C8 #16 O3 #8 4.361 -0.044 0.011 -0.055 0.000 3.795 0.069 C8 #16 O5 #13 3.233 0.101 0.493 -0.392 0.000 3.795 0.069 C8 #16 O6 #14 3.101 0.278 0.790 -0.513 0.000 3.795 0.069 H11 #17 N1 #1 3.170 0.000 0.127 -0.127 0.000 3.563 0.030 H11 #17 O1 #3 3.492 -0.033 0.022 -0.054 0.000 3.368 0.034 H11 #17 O2 #4 2.741 0.149 0.412 -0.262 0.000 3.368 0.034 H11 #17 S3 #12 3.269 -0.011 0.209 -0.220 0.000 3.643 0.054 H11 #17 O6 #14 2.299 1.586 2.395 -0.809 0.000 3.368 0.034 H12 #18 N1 #1 3.674 -0.029 0.020 -0.049 0.000 3.563 0.030 H12 #18 O1 #3 2.681 0.223 0.525 -0.303 0.000 3.368 0.034 H12 #18 O2 #4 2.964 0.009 0.168 -0.158 0.000 3.368 0.034 H21 #19 S1 #2 3.734 -0.053 0.039 -0.092 0.000 3.643 0.054 H21 #19 H11 #17 2.513 0.039 0.167 -0.128 0.000 2.970 0.022 H21 #19 H12 #18 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H22 #20 N1 #1 2.794 0.246 0.534 -0.288 0.000 3.563 0.030 H22 #20 S1 #2 3.052 0.126 0.469 -0.343 0.000 3.643 0.054 H22 #20 O1 #3 3.667 -0.028 0.011 -0.039 0.000 3.368 0.034 H22 #20 S2 #7 4.120 -0.037 0.011 -0.048 0.000 3.643 0.054 H22 #20 C4 #11 3.546 -0.028 0.034 -0.062 0.000 3.599 0.028 H22 #20 S3 #12 3.103 0.080 0.388 -0.308 0.000 3.643 0.054 H22 #20 O5 #13 3.307 -0.034 0.044 -0.078 0.000 3.368 0.034 H22 #20 O6 #14 2.930 0.021 0.192 -0.171 0.000 3.368 0.034 H22 #20 H11 #17 2.535 0.030 0.151 -0.121 0.000 2.970 0.022 H22 #20 H12 #18 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H23 #21 N1 #1 3.317 -0.022 0.073 -0.095 0.000 3.563 0.030 H23 #21 S1 #2 2.956 0.250 0.671 -0.421 0.000 3.643 0.054 H23 #21 O1 #3 2.843 0.065 0.273 -0.207 0.000 3.368 0.034 H23 #21 C3 #10 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028 H23 #21 C4 #11 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028 H23 #21 H11 #17 3.081 -0.020 0.013 -0.034 0.000 2.970 0.022 H23 #21 H12 #18 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H31 #22 N1 #1 3.006 0.057 0.237 -0.179 0.000 3.563 0.030 H31 #22 S1 #2 3.225 0.006 0.246 -0.240 0.000 3.643 0.054 H31 #22 O1 #3 2.344 1.295 2.010 -0.715 0.000 3.368 0.034 H31 #22 O3 #8 3.519 -0.032 0.020 -0.052 0.000 3.368 0.034 H31 #22 O4 #9 2.831 0.073 0.287 -0.213 0.000 3.368 0.034 H32 #23 N1 #1 3.666 -0.029 0.021 -0.049 0.000 3.563 0.030 H32 #23 O3 #8 2.797 0.098 0.329 -0.231 0.000 3.368 0.034 H32 #23 O4 #9 2.882 0.043 0.233 -0.190 0.000 3.368 0.034 H41 #24 N1 #1 2.791 0.250 0.540 -0.290 0.000 3.563 0.030 H41 #24 S1 #2 3.634 -0.054 0.056 -0.110 0.000 3.643 0.054 H41 #24 O1 #3 3.574 -0.031 0.016 -0.047 0.000 3.368 0.034 H41 #24 C1 #5 3.850 -0.024 0.012 -0.036 0.000 3.599 0.028 H41 #24 C2 #6 2.963 0.097 0.295 -0.198 0.000 3.599 0.028 H41 #24 S2 #7 3.001 0.185 0.567 -0.382 0.000 3.643 0.054 H41 #24 O3 #8 3.463 -0.033 0.024 -0.057 0.000 3.368 0.034 H41 #24 S3 #12 3.739 -0.053 0.039 -0.091 0.000 3.643 0.054 H41 #24 O5 #13 3.499 -0.033 0.021 -0.054 0.000 3.368 0.034 H41 #24 H22 #20 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H41 #24 H23 #21 2.527 0.032 0.156 -0.123 0.000 2.970 0.022 H41 #24 H31 #22 2.542 0.027 0.146 -0.119 0.000 2.970 0.022 H41 #24 H32 #23 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H42 #25 S2 #7 3.725 -0.053 0.041 -0.094 0.000 3.643 0.054 H42 #25 H31 #22 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H42 #25 H32 #23 2.487 0.051 0.188 -0.137 0.000 2.970 0.022 H43 #26 N1 #1 3.516 -0.030 0.035 -0.065 0.000 3.563 0.030 H43 #26 S2 #7 2.966 0.234 0.646 -0.412 0.000 3.643 0.054 H43 #26 O3 #8 2.744 0.146 0.407 -0.261 0.000 3.368 0.034 H43 #26 O5 #13 3.571 -0.031 0.016 -0.047 0.000 3.368 0.034 H43 #26 H31 #22 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H43 #26 H32 #23 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H71 #27 N1 #1 2.982 0.070 0.259 -0.189 0.000 3.563 0.030 H71 #27 S2 #7 2.891 0.369 0.855 -0.486 0.000 3.643 0.054 H71 #27 O3 #8 2.481 0.676 1.175 -0.498 0.000 3.368 0.034 H71 #27 O4 #9 3.157 -0.027 0.078 -0.105 0.000 3.368 0.034 H71 #27 O5 #13 2.862 0.054 0.253 -0.199 0.000 3.368 0.034 H71 #27 O6 #14 3.541 -0.032 0.018 -0.050 0.000 3.368 0.034 H72 #28 N1 #1 2.886 0.141 0.375 -0.234 0.000 3.563 0.030 H72 #28 S1 #2 3.352 -0.032 0.154 -0.187 0.000 3.643 0.054 H72 #28 O2 #4 2.650 0.269 0.595 -0.326 0.000 3.368 0.034 H72 #28 S2 #7 3.453 -0.047 0.107 -0.154 0.000 3.643 0.054 H72 #28 O4 #9 3.372 -0.034 0.034 -0.068 0.000 3.368 0.034 H72 #28 O5 #13 3.553 -0.031 0.017 -0.049 0.000 3.368 0.034 H72 #28 O6 #14 2.861 0.055 0.254 -0.199 0.000 3.368 0.034 H81 #29 S3 #12 2.942 0.273 0.707 -0.434 0.000 3.643 0.054 H81 #29 O5 #13 2.912 0.029 0.207 -0.178 0.000 3.368 0.034 H81 #29 O6 #14 3.435 -0.034 0.027 -0.061 0.000 3.368 0.034 H81 #29 H71 #27 2.499 0.045 0.178 -0.133 0.000 2.970 0.022 H81 #29 H72 #28 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H82 #30 S3 #12 3.714 -0.053 0.042 -0.096 0.000 3.643 0.054 H82 #30 H71 #27 2.474 0.057 0.199 -0.142 0.000 2.970 0.022 H82 #30 H72 #28 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H83 #31 S3 #12 2.954 0.253 0.677 -0.423 0.000 3.643 0.054 H83 #31 O5 #13 3.615 -0.030 0.014 -0.043 0.000 3.368 0.034 H83 #31 O6 #14 2.769 0.123 0.369 -0.246 0.000 3.368 0.034 H83 #31 H71 #27 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H83 #31 H72 #28 2.496 0.046 0.179 -0.133 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS(ETHYLSULFONYL)-AMINE 981051411 New Structure Name/Conformational Index: DODNUF ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NSO2 S1 #2 SO2N O11 #3 O2S O12 #4 O2S C11 #5 CR C12 #6 CR S2 #7 SO2N O21 #8 O2S O22 #9 O2S C21 #10 CR C22 #11 CR H1 #12 HNSO H111 #13 HC H112 #14 HC H121 #15 HC H122 #16 HC H123 #17 HC H211 #18 HC H212 #19 HC H221 #20 HC H222 #21 HC H223 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 43 S1 #2 18 O11 #3 32 O12 #4 32 C11 #5 1 C12 #6 1 S2 #7 18 O21 #8 32 O22 #9 32 C21 #10 1 C22 #11 1 H1 #12 28 H111 #13 5 H112 #14 5 H121 #15 5 H122 #16 5 H123 #17 5 H211 #18 5 H212 #19 5 H221 #20 5 H222 #21 5 H223 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 S1 #2 0.000 O11 #3 0.000 O12 #4 0.000 C11 #5 0.000 C12 #6 0.000 S2 #7 0.000 O21 #8 0.000 O22 #9 0.000 C21 #10 0.000 C22 #11 0.000 H1 #12 0.000 H111 #13 0.000 H112 #14 0.000 H121 #15 0.000 H122 #16 0.000 H123 #17 0.000 H211 #18 0.000 H212 #19 0.000 H221 #20 0.000 H222 #21 0.000 H223 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.696 S1 #2 1.333 O11 #3 -0.650 O12 #4 -0.650 C11 #5 0.105 C12 #6 0.000 S2 #7 1.333 O21 #8 -0.650 O22 #9 -0.650 C21 #10 0.105 C22 #11 0.000 H1 #12 0.420 H111 #13 0.000 H112 #14 0.000 H121 #15 0.000 H122 #16 0.000 H123 #17 0.000 H211 #18 0.000 H212 #19 0.000 H221 #20 0.000 H222 #21 0.000 H223 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -196.30289 Bond Stretching 3.59742 Angle Bending 5.09510 Out-of-Plane Bending 0.00000 Stretch-Bend -1.96345 Bond Torsion Rotatable Bonds -8.26680 Ring Bonds 0.00000 Total Torsion -8.26680 Nonbonded vdW Repulsion 19.72229 vdW Attraction -16.15975 Net vdW 3.56254 Electrostatic -198.32769 RMS gradient = 3.21E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 S1 #2 43 18 0 1.633 1.710 -0.077 1.663 3.301 N1 #1 S2 #7 43 18 0 1.635 1.710 -0.075 1.554 3.301 N1 #1 H1 #12 43 28 0 1.012 1.028 -0.016 0.114 6.265 S1 #2 O11 #3 18 32 0 1.446 1.450 -0.004 0.013 10.748 S1 #2 O12 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #2 C11 #5 18 1 0 1.792 1.772 0.020 0.092 3.258 C11 #5 C12 #6 1 1 0 1.515 1.508 0.007 0.014 4.258 C11 #5 H111 #13 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #5 H112 #14 1 5 0 1.092 1.093 -0.001 0.000 4.766 C12 #6 H121 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #6 H122 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #6 H123 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 S2 #7 O21 #8 18 32 0 1.445 1.450 -0.005 0.019 10.748 S2 #7 O22 #9 18 32 0 1.449 1.450 -0.001 0.002 10.748 S2 #7 C21 #10 18 1 0 1.792 1.772 0.020 0.094 3.258 C21 #10 C22 #11 1 1 0 1.517 1.508 0.009 0.024 4.258 C21 #10 H211 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766 C21 #10 H212 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C22 #11 H221 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C22 #11 H222 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C22 #11 H223 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.5974 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 N1 #1 S2 18 43 18 0 125.094 120.463 4.631 0.521 1.144 S1 N1 #1 H1 18 43 28 0 117.493 116.881 0.612 0.005 0.628 S2 N1 #1 H1 18 43 28 0 117.202 116.881 0.321 0.001 0.628 N1 S1 #2 O11 43 18 32 0 108.534 108.548 -0.014 0.000 1.569 N1 S1 #2 O12 43 18 32 0 105.273 108.548 -3.275 0.377 1.569 N1 S1 #2 C11 43 18 1 0 105.444 98.014 7.430 1.663 1.449 O11 S1 #2 O12 32 18 32 0 119.965 120.924 -0.959 0.032 1.569 O11 S1 #2 C11 32 18 1 0 109.013 107.066 1.947 0.119 1.446 O12 S1 #2 C11 32 18 1 0 107.673 107.066 0.607 0.012 1.446 S1 C11 #5 C12 18 1 1 0 113.079 109.315 3.764 0.331 1.093 S1 C11 #5 H111 18 1 5 0 106.013 106.855 -0.842 0.010 0.663 S1 C11 #5 H112 18 1 5 0 108.503 106.855 1.648 0.039 0.663 C12 C11 #5 H111 1 1 5 0 109.968 110.549 -0.581 0.005 0.636 C12 C11 #5 H112 1 1 5 0 111.450 110.549 0.901 0.011 0.636 H111 C11 #5 H112 5 1 5 0 107.542 108.836 -1.294 0.019 0.516 C11 C12 #6 H121 1 1 5 0 111.219 110.549 0.670 0.006 0.636 C11 C12 #6 H122 1 1 5 0 110.183 110.549 -0.366 0.002 0.636 C11 C12 #6 H123 1 1 5 0 111.511 110.549 0.962 0.013 0.636 H121 C12 #6 H122 5 1 5 0 108.101 108.836 -0.735 0.006 0.516 H121 C12 #6 H123 5 1 5 0 107.834 108.836 -1.002 0.011 0.516 H122 C12 #6 H123 5 1 5 0 107.856 108.836 -0.980 0.011 0.516 N1 S2 #7 O21 43 18 32 0 108.840 108.548 0.292 0.003 1.569 N1 S2 #7 O22 43 18 32 0 104.903 108.548 -3.645 0.469 1.569 N1 S2 #7 C21 43 18 1 0 103.786 98.014 5.772 1.016 1.449 O21 S2 #7 O22 32 18 32 0 120.396 120.924 -0.528 0.010 1.569 O21 S2 #7 C21 32 18 1 0 109.609 107.066 2.543 0.201 1.446 O22 S2 #7 C21 32 18 1 0 107.999 107.066 0.933 0.027 1.446 S2 C21 #10 C22 18 1 1 0 111.147 109.315 1.832 0.079 1.093 S2 C21 #10 H211 18 1 5 0 108.412 106.855 1.557 0.035 0.663 S2 C21 #10 H212 18 1 5 0 107.566 106.855 0.711 0.007 0.663 C22 C21 #10 H211 1 1 5 0 109.636 110.549 -0.913 0.012 0.636 C22 C21 #10 H212 1 1 5 0 110.254 110.549 -0.295 0.001 0.636 H211 C21 #10 H212 5 1 5 0 109.781 108.836 0.945 0.010 0.516 C21 C22 #11 H221 1 1 5 0 110.334 110.549 -0.215 0.001 0.636 C21 C22 #11 H222 1 1 5 0 111.169 110.549 0.620 0.005 0.636 C21 C22 #11 H223 1 1 5 0 111.045 110.549 0.496 0.003 0.636 H221 C22 #11 H222 5 1 5 0 108.145 108.836 -0.691 0.005 0.516 H221 C22 #11 H223 5 1 5 0 108.254 108.836 -0.582 0.004 0.516 H222 C22 #11 H223 5 1 5 0 107.777 108.836 -1.059 0.013 0.516 TOTAL ANGLE STRAIN ENERGY = 5.0951 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 N1 #1 S2 18 43 18 0 125.094 4.631 -0.077 -0.450 0.500 S2 N1 #1 S1 18 43 18 0 125.094 4.631 -0.075 -0.436 0.500 S1 N1 #1 H1 18 43 28 0 117.493 0.612 -0.077 -0.042 0.350 H1 N1 #1 S1 28 43 18 0 117.493 0.612 -0.016 -0.001 0.050 S2 N1 #1 H1 18 43 28 0 117.202 0.321 -0.075 -0.021 0.350 H1 N1 #1 S2 28 43 18 0 117.202 0.321 -0.016 -0.001 0.050 N1 S1 #2 O11 43 18 32 0 108.534 -0.014 -0.077 0.001 0.281 O11 S1 #2 N1 32 18 43 0 108.534 -0.014 -0.004 0.000 0.384 N1 S1 #2 O12 43 18 32 0 105.273 -3.275 -0.077 0.179 0.281 O12 S1 #2 N1 32 18 43 0 105.273 -3.275 -0.001 0.003 0.384 N1 S1 #2 C11 43 18 1 0 105.444 7.430 -0.077 -0.877 0.607 C11 S1 #2 N1 1 18 43 0 105.444 7.430 0.020 -0.003 -0.008 O11 S1 #2 O12 32 18 32 0 119.965 -0.959 -0.004 0.004 0.404 O12 S1 #2 O11 32 18 32 0 119.965 -0.959 -0.001 0.001 0.404 O11 S1 #2 C11 32 18 1 0 109.013 1.947 -0.004 -0.008 0.390 C11 S1 #2 O11 1 18 32 0 109.013 1.947 0.020 -0.009 -0.091 O12 S1 #2 C11 32 18 1 0 107.673 0.607 -0.001 -0.001 0.390 C11 S1 #2 O12 1 18 32 0 107.673 0.607 0.020 -0.003 -0.091 S1 C11 #5 C12 18 1 1 0 113.079 3.764 0.020 0.096 0.500 C12 C11 #5 S1 1 1 18 0 113.079 3.764 0.007 0.019 0.300 S1 C11 #5 H111 18 1 5 0 106.013 -0.842 0.020 -0.009 0.218 H111 C11 #5 S1 5 1 18 0 106.013 -0.842 0.002 -0.001 0.121 S1 C11 #5 H112 18 1 5 0 108.503 1.648 0.020 0.018 0.218 H112 C11 #5 S1 5 1 18 0 108.503 1.648 -0.001 0.000 0.121 C12 C11 #5 H111 1 1 5 0 109.968 -0.581 0.007 -0.002 0.227 H111 C11 #5 C12 5 1 1 0 109.968 -0.581 0.002 0.000 0.070 C12 C11 #5 H112 1 1 5 0 111.450 0.901 0.007 0.004 0.227 H112 C11 #5 C12 5 1 1 0 111.450 0.901 -0.001 0.000 0.070 H111 C11 #5 H112 5 1 5 0 107.542 -1.294 0.002 -0.001 0.115 H112 C11 #5 H111 5 1 5 0 107.542 -1.294 -0.001 0.000 0.115 C11 C12 #6 H121 1 1 5 0 111.219 0.670 0.007 0.003 0.227 H121 C12 #6 C11 5 1 1 0 111.219 0.670 0.002 0.000 0.070 C11 C12 #6 H122 1 1 5 0 110.183 -0.366 0.007 -0.001 0.227 H122 C12 #6 C11 5 1 1 0 110.183 -0.366 0.001 0.000 0.070 C11 C12 #6 H123 1 1 5 0 111.511 0.962 0.007 0.004 0.227 H123 C12 #6 C11 5 1 1 0 111.511 0.962 0.001 0.000 0.070 H121 C12 #6 H122 5 1 5 0 108.101 -0.735 0.002 0.000 0.115 H122 C12 #6 H121 5 1 5 0 108.101 -0.735 0.001 0.000 0.115 H121 C12 #6 H123 5 1 5 0 107.834 -1.002 0.002 0.000 0.115 H123 C12 #6 H121 5 1 5 0 107.834 -1.002 0.001 0.000 0.115 H122 C12 #6 H123 5 1 5 0 107.856 -0.980 0.001 0.000 0.115 H123 C12 #6 H122 5 1 5 0 107.856 -0.980 0.001 0.000 0.115 N1 S2 #7 O21 43 18 32 0 108.840 0.292 -0.075 -0.015 0.281 O21 S2 #7 N1 32 18 43 0 108.840 0.292 -0.005 -0.001 0.384 N1 S2 #7 O22 43 18 32 0 104.903 -3.645 -0.075 0.193 0.281 O22 S2 #7 N1 32 18 43 0 104.903 -3.645 -0.001 0.005 0.384 N1 S2 #7 C21 43 18 1 0 103.786 5.772 -0.075 -0.660 0.607 C21 S2 #7 N1 1 18 43 0 103.786 5.772 0.020 -0.002 -0.008 O21 S2 #7 O22 32 18 32 0 120.396 -0.528 -0.005 0.003 0.404 O22 S2 #7 O21 32 18 32 0 120.396 -0.528 -0.001 0.001 0.404 O21 S2 #7 C21 32 18 1 0 109.609 2.543 -0.005 -0.012 0.390 C21 S2 #7 O21 1 18 32 0 109.609 2.543 0.020 -0.012 -0.091 O22 S2 #7 C21 32 18 1 0 107.999 0.933 -0.001 -0.001 0.390 C21 S2 #7 O22 1 18 32 0 107.999 0.933 0.020 -0.004 -0.091 S2 C21 #10 C22 18 1 1 0 111.147 1.832 0.020 0.047 0.500 C22 C21 #10 S2 1 1 18 0 111.147 1.832 0.009 0.012 0.300 S2 C21 #10 H211 18 1 5 0 108.412 1.557 0.020 0.017 0.218 H211 C21 #10 S2 5 1 18 0 108.412 1.557 -0.002 -0.001 0.121 S2 C21 #10 H212 18 1 5 0 107.566 0.711 0.020 0.008 0.218 H212 C21 #10 S2 5 1 18 0 107.566 0.711 0.001 0.000 0.121 C22 C21 #10 H211 1 1 5 0 109.636 -0.913 0.009 -0.005 0.227 H211 C21 #10 C22 5 1 1 0 109.636 -0.913 -0.002 0.000 0.070 C22 C21 #10 H212 1 1 5 0 110.254 -0.295 0.009 -0.001 0.227 H212 C21 #10 C22 5 1 1 0 110.254 -0.295 0.001 0.000 0.070 H211 C21 #10 H212 5 1 5 0 109.781 0.945 -0.002 0.000 0.115 H212 C21 #10 H211 5 1 5 0 109.781 0.945 0.001 0.000 0.115 C21 C22 #11 H221 1 1 5 0 110.334 -0.215 0.009 -0.001 0.227 H221 C22 #11 C21 5 1 1 0 110.334 -0.215 0.001 0.000 0.070 C21 C22 #11 H222 1 1 5 0 111.169 0.620 0.009 0.003 0.227 H222 C22 #11 C21 5 1 1 0 111.169 0.620 0.002 0.000 0.070 C21 C22 #11 H223 1 1 5 0 111.045 0.496 0.009 0.003 0.227 H223 C22 #11 C21 5 1 1 0 111.045 0.496 0.002 0.000 0.070 H221 C22 #11 H222 5 1 5 0 108.145 -0.691 0.001 0.000 0.115 H222 C22 #11 H221 5 1 5 0 108.145 -0.691 0.002 0.000 0.115 H221 C22 #11 H223 5 1 5 0 108.254 -0.582 0.001 0.000 0.115 H223 C22 #11 H221 5 1 5 0 108.254 -0.582 0.002 0.000 0.115 H222 C22 #11 H223 5 1 5 0 107.777 -1.059 0.002 -0.001 0.115 H223 C22 #11 H222 5 1 5 0 107.777 -1.059 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.9635 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 S2 H1 #12 18 43 18 28 -4.825 0.000 0.000 S1 N1 H1 S2 #7 18 43 28 18 4.449 0.000 0.000 S2 N1 H1 S1 #2 18 43 28 18 -4.438 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 S1 #2 C11 #5 C12 43 18 1 1 0 -51.060 0.005 0.000 0.000 0.100 N1 S1 #2 C11 #5 H111 43 18 1 5 0 -171.622 -0.003 0.000 -0.412 0.121 N1 S1 #2 C11 #5 H112 43 18 1 5 0 73.119 -0.364 0.000 -0.412 0.121 N1 S2 #7 C21 #10 C22 43 18 1 1 0 -172.424 0.004 0.000 0.000 0.100 N1 S2 #7 C21 #10 H211 43 18 1 5 0 67.012 -0.345 0.000 -0.412 0.121 N1 S2 #7 C21 #10 H212 43 18 1 5 0 -51.641 -0.248 0.000 -0.412 0.121 S1 N1 #1 S2 #7 O21 18 43 18 32 0 39.943 0.088 0.000 0.000 0.350 S1 N1 #1 S2 #7 O22 18 43 18 32 0 170.037 0.023 0.000 0.000 0.350 S1 N1 #1 S2 #7 C21 18 43 18 1 0 -76.726 0.063 0.000 0.000 0.350 S1 C11 #5 C12 #6 H121 18 1 1 5 0 -56.763 0.002 0.000 0.000 0.300 S1 C11 #5 C12 #6 H122 18 1 1 5 0 -176.618 0.002 0.000 0.000 0.300 S1 C11 #5 C12 #6 H123 18 1 1 5 0 63.645 0.003 0.000 0.000 0.300 O11 S1 #2 N1 #1 S2 32 18 43 18 0 45.556 0.048 0.000 0.000 0.350 O11 S1 #2 N1 #1 H1 32 18 43 28 0 -139.885 0.204 0.528 0.342 0.000 O11 S1 #2 C11 #5 C12 32 18 1 1 0 -167.419 0.010 0.000 0.000 0.100 O11 S1 #2 C11 #5 H111 32 18 1 5 0 72.018 0.566 0.000 0.585 0.388 O11 S1 #2 C11 #5 H112 32 18 1 5 0 -43.240 0.345 0.000 0.585 0.388 O12 S1 #2 N1 #1 S2 32 18 43 18 0 175.171 0.006 0.000 0.000 0.350 O12 S1 #2 N1 #1 H1 32 18 43 28 0 -10.270 0.535 0.528 0.342 0.000 O12 S1 #2 C11 #5 C12 32 18 1 1 0 60.956 0.000 0.000 0.000 0.100 O12 S1 #2 C11 #5 H111 32 18 1 5 0 -59.607 0.435 0.000 0.585 0.388 O12 S1 #2 C11 #5 H112 32 18 1 5 0 -174.865 0.012 0.000 0.585 0.388 C11 S1 #2 N1 #1 S2 1 18 43 18 0 -71.130 0.029 0.000 0.000 0.350 C11 S1 #2 N1 #1 H1 1 18 43 28 0 103.430 -2.441 -1.508 -1.816 -0.175 S2 C21 #10 C22 #11 H221 18 1 1 5 0 -179.442 0.000 0.000 0.000 0.300 S2 C21 #10 C22 #11 H222 18 1 1 5 0 60.579 0.000 0.000 0.000 0.300 S2 C21 #10 C22 #11 H223 18 1 1 5 0 -59.408 0.000 0.000 0.000 0.300 O21 S2 #7 N1 #1 H1 32 18 43 28 0 -134.630 0.252 0.528 0.342 0.000 O21 S2 #7 C21 #10 C22 32 18 1 1 0 71.447 0.009 0.000 0.000 0.100 O21 S2 #7 C21 #10 H211 32 18 1 5 0 -49.117 0.365 0.000 0.585 0.388 O21 S2 #7 C21 #10 H212 32 18 1 5 0 -167.770 0.065 0.000 0.585 0.388 O22 S2 #7 N1 #1 H1 32 18 43 28 0 -4.537 0.529 0.528 0.342 0.000 O22 S2 #7 C21 #10 C22 32 18 1 1 0 -61.436 0.000 0.000 0.000 0.100 O22 S2 #7 C21 #10 H211 32 18 1 5 0 178.000 0.002 0.000 0.585 0.388 O22 S2 #7 C21 #10 H212 32 18 1 5 0 59.347 0.433 0.000 0.585 0.388 C21 S2 #7 N1 #1 H1 1 18 43 28 0 108.701 -2.302 -1.508 -1.816 -0.175 H111 C11 #5 C12 #6 H121 5 1 1 5 0 61.521 -0.861 0.284 -1.386 0.314 H111 C11 #5 C12 #6 H122 5 1 1 5 0 -58.334 -0.787 0.284 -1.386 0.314 H111 C11 #5 C12 #6 H123 5 1 1 5 0 -178.071 -0.001 0.284 -1.386 0.314 H112 C11 #5 C12 #6 H121 5 1 1 5 0 -179.315 0.000 0.284 -1.386 0.314 H112 C11 #5 C12 #6 H122 5 1 1 5 0 60.830 -0.845 0.284 -1.386 0.314 H112 C11 #5 C12 #6 H123 5 1 1 5 0 -58.907 -0.801 0.284 -1.386 0.314 H211 C21 #10 C22 #11 H221 5 1 1 5 0 -59.603 -0.817 0.284 -1.386 0.314 H211 C21 #10 C22 #11 H222 5 1 1 5 0 -179.582 0.000 0.284 -1.386 0.314 H211 C21 #10 C22 #11 H223 5 1 1 5 0 60.431 -0.836 0.284 -1.386 0.314 H212 C21 #10 C22 #11 H221 5 1 1 5 0 61.371 -0.857 0.284 -1.386 0.314 H212 C21 #10 C22 #11 H222 5 1 1 5 0 -58.607 -0.794 0.284 -1.386 0.314 H212 C21 #10 C22 #11 H223 5 1 1 5 0 -178.595 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -8.2668 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -203.032 3.563 19.722 -16.160 -198.328 -8.267 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C12 #6 N1 #1 3.101 0.488 1.120 -0.632 0.000 3.914 0.070 C12 #6 O11 #3 3.961 -0.065 0.040 -0.104 0.000 3.795 0.069 C12 #6 O12 #4 3.157 0.189 0.646 -0.457 0.000 3.795 0.069 S2 #7 O11 #3 3.209 0.315 1.173 -0.858 -66.213 3.830 0.136 S2 #7 O12 #4 4.025 -0.124 0.072 -0.196 -52.951 3.830 0.136 S2 #7 C11 #5 3.547 -0.016 0.543 -0.559 9.708 3.968 0.135 S2 #7 C12 #6 3.940 -0.135 0.147 -0.282 0.000 3.968 0.135 O21 #8 S1 #2 3.178 0.397 1.310 -0.913 -66.849 3.830 0.136 O21 #8 O11 #3 3.357 -0.053 0.197 -0.249 41.178 3.620 0.076 O21 #8 C11 #5 3.120 0.245 0.737 -0.492 -7.163 3.795 0.069 O21 #8 C12 #6 3.611 -0.062 0.129 -0.191 0.000 3.795 0.069 O22 #9 S1 #2 4.013 -0.125 0.074 -0.200 -53.098 3.830 0.136 C21 #10 S1 #2 3.571 -0.034 0.501 -0.535 9.644 3.968 0.135 C21 #10 O11 #3 3.184 0.155 0.587 -0.433 -7.022 3.795 0.069 C22 #11 N1 #1 4.053 -0.067 0.045 -0.111 0.000 3.914 0.070 C22 #11 O21 #8 3.257 0.078 0.451 -0.373 0.000 3.795 0.069 C22 #11 O22 #9 3.131 0.227 0.709 -0.481 0.000 3.795 0.069 H1 #12 O12 #4 2.539 -0.018 0.015 -0.033 -26.258 2.494 0.019 H1 #12 C11 #5 3.340 -0.032 0.026 -0.058 3.246 3.276 0.033 H1 #12 C12 #6 3.337 -0.033 0.026 -0.059 0.000 3.276 0.033 H1 #12 O22 #9 2.522 -0.019 0.016 -0.035 -26.436 2.494 0.019 H1 #12 C21 #10 3.350 -0.032 0.025 -0.057 3.237 3.276 0.033 H111 #13 N1 #1 3.641 -0.029 0.022 -0.052 0.000 3.563 0.030 H111 #13 O11 #3 2.944 0.016 0.181 -0.165 0.000 3.368 0.034 H111 #13 O12 #4 2.822 0.079 0.297 -0.217 0.000 3.368 0.034 H112 #14 N1 #1 3.037 0.042 0.210 -0.168 0.000 3.563 0.030 H112 #14 O11 #3 2.773 0.119 0.362 -0.244 0.000 3.368 0.034 H112 #14 O12 #4 3.532 -0.032 0.019 -0.050 0.000 3.368 0.034 H112 #14 S2 #7 3.336 -0.029 0.163 -0.192 0.000 3.643 0.054 H112 #14 O21 #8 2.507 0.592 1.058 -0.466 0.000 3.368 0.034 H121 #15 N1 #1 3.369 -0.025 0.060 -0.086 0.000 3.563 0.030 H121 #15 S1 #2 2.957 0.248 0.667 -0.420 0.000 3.643 0.054 H121 #15 O12 #4 2.814 0.085 0.307 -0.222 0.000 3.368 0.034 H121 #15 H111 #13 2.514 0.038 0.165 -0.128 0.000 2.970 0.022 H121 #15 H112 #14 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022 H122 #16 S1 #2 3.727 -0.053 0.040 -0.093 0.000 3.643 0.054 H122 #16 H111 #13 2.478 0.055 0.195 -0.140 0.000 2.970 0.022 H122 #16 H112 #14 2.515 0.038 0.165 -0.127 0.000 2.970 0.022 H123 #17 N1 #1 2.751 0.310 0.628 -0.318 0.000 3.563 0.030 H123 #17 S1 #2 3.020 0.161 0.528 -0.367 0.000 3.643 0.054 H123 #17 O12 #4 3.563 -0.031 0.017 -0.048 0.000 3.368 0.034 H123 #17 S2 #7 3.321 -0.026 0.173 -0.198 0.000 3.643 0.054 H123 #17 O21 #8 3.092 -0.020 0.101 -0.120 0.000 3.368 0.034 H123 #17 H1 #12 2.889 -0.020 0.014 -0.034 0.000 2.792 0.021 H123 #17 H111 #13 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H123 #17 H112 #14 2.522 0.035 0.159 -0.125 0.000 2.970 0.022 H211 #18 N1 #1 2.949 0.092 0.295 -0.203 0.000 3.563 0.030 H211 #18 S1 #2 3.292 -0.018 0.192 -0.210 0.000 3.643 0.054 H211 #18 O11 #3 2.499 0.616 1.091 -0.475 0.000 3.368 0.034 H211 #18 O21 #8 2.821 0.080 0.299 -0.218 0.000 3.368 0.034 H211 #18 O22 #9 3.536 -0.032 0.018 -0.050 0.000 3.368 0.034 H212 #19 N1 #1 2.804 0.231 0.512 -0.281 0.000 3.563 0.030 H212 #19 S1 #2 3.760 -0.052 0.036 -0.088 0.000 3.643 0.054 H212 #19 O11 #3 3.478 -0.033 0.023 -0.056 0.000 3.368 0.034 H212 #19 O21 #8 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034 H212 #19 O22 #9 2.851 0.061 0.265 -0.204 0.000 3.368 0.034 H221 #20 S2 #7 3.708 -0.053 0.043 -0.097 0.000 3.643 0.054 H221 #20 H211 #18 2.483 0.052 0.191 -0.138 0.000 2.970 0.022 H221 #20 H212 #19 2.505 0.042 0.172 -0.130 0.000 2.970 0.022 H222 #21 S2 #7 2.951 0.258 0.684 -0.426 0.000 3.643 0.054 H222 #21 O21 #8 3.653 -0.028 0.012 -0.040 0.000 3.368 0.034 H222 #21 O22 #9 2.805 0.092 0.318 -0.226 0.000 3.368 0.034 H222 #21 H211 #18 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H222 #21 H212 #19 2.500 0.044 0.176 -0.132 0.000 2.970 0.022 H223 #22 S2 #7 2.939 0.278 0.716 -0.437 0.000 3.643 0.054 H223 #22 O21 #8 2.947 0.015 0.179 -0.164 0.000 3.368 0.034 H223 #22 O22 #9 3.472 -0.033 0.023 -0.056 0.000 3.368 0.034 H223 #22 H211 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H223 #22 H212 #19 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 8-THIATRICYCLO(4.3.0.0-2,5-)NONADEC-3-ENE-8,8-DIOXIDE 981051411 New Structure Name/Conformational Index: DOJPAT RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 3 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 O1 #2 O2S O2 #3 O2S C1 #4 CR C2 #5 CR4R C3 #6 CR4R C4 #7 CE4R C5 #8 CE4R C6 #9 CR4R C7 #10 CR4R C8 #11 CR H11 #12 HC H12 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H81 #20 HC H82 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 C1 #4 1 C2 #5 20 C3 #6 20 C4 #7 30 C5 #8 30 C6 #9 20 C7 #10 20 C8 #11 1 H11 #12 5 H12 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H81 #20 5 H82 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H11 #12 0.000 H12 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H81 #20 0.000 H82 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.090 O1 #2 -0.650 O2 #3 -0.650 C1 #4 0.105 C2 #5 0.000 C3 #6 0.138 C4 #7 -0.288 C5 #8 -0.288 C6 #9 0.138 C7 #10 0.000 C8 #11 0.105 H11 #12 0.000 H12 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.150 H5 #17 0.150 H6 #18 0.000 H7 #19 0.000 H81 #20 0.000 H82 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 23.11221 Bond Stretching 0.74890 Angle Bending 4.74034 Out-of-Plane Bending 0.00028 Stretch-Bend 0.03872 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 14.13167 Total Torsion 14.13167 Nonbonded vdW Repulsion 24.21167 vdW Attraction -16.84767 Net vdW 7.36400 Electrostatic -3.91170 RMS gradient = 3.30E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.447 1.450 -0.003 0.006 10.748 S1 #1 O2 #3 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #1 C1 #4 18 1 0 1.776 1.772 0.004 0.005 3.258 S1 #1 C8 #11 18 1 0 1.776 1.772 0.004 0.005 3.258 C1 #4 C2 #5 1 20 0 1.522 1.504 0.018 0.104 4.650 C1 #4 H11 #12 1 5 0 1.092 1.093 -0.001 0.000 4.766 C1 #4 H12 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #5 C3 #6 20 20 0 1.545 1.526 0.019 0.092 3.663 C2 #5 C7 #10 20 20 0 1.560 1.526 0.034 0.280 3.663 C2 #5 H2 #14 20 5 0 1.097 1.093 0.004 0.007 4.852 C3 #6 C4 #7 20 30 0 1.512 1.507 0.005 0.007 3.977 C3 #6 C6 #9 20 20 0 1.534 1.526 0.008 0.017 3.663 C3 #6 H3 #15 20 5 0 1.092 1.093 -0.001 0.001 4.852 C4 #7 C5 #8 30 30 0 1.347 1.343 0.004 0.013 9.579 C4 #7 H4 #16 30 5 0 1.086 1.086 0.000 0.000 5.176 C5 #8 C6 #9 30 20 0 1.512 1.507 0.005 0.007 3.977 C5 #8 H5 #17 30 5 0 1.086 1.086 0.000 0.000 5.176 C6 #9 C7 #10 20 20 0 1.545 1.526 0.019 0.092 3.663 C6 #9 H6 #18 20 5 0 1.092 1.093 -0.001 0.001 4.852 C7 #10 C8 #11 20 1 0 1.522 1.504 0.018 0.104 4.650 C7 #10 H7 #19 20 5 0 1.098 1.093 0.005 0.007 4.852 C8 #11 H81 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #11 H82 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.7489 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 122.103 120.924 1.179 0.047 1.569 O1 S1 #1 C1 32 18 1 0 109.133 107.066 2.067 0.134 1.446 O1 S1 #1 C8 32 18 1 0 109.136 107.066 2.070 0.134 1.446 O2 S1 #1 C1 32 18 1 0 108.439 107.066 1.373 0.059 1.446 O2 S1 #1 C8 32 18 1 0 108.438 107.066 1.372 0.059 1.446 C1 S1 #1 C8 1 18 1 0 96.579 101.166 -4.587 0.586 1.230 S1 C1 #4 C2 18 1 20 0 105.786 107.960 -2.174 0.118 1.121 S1 C1 #4 H11 18 1 5 0 109.925 106.855 3.070 0.134 0.663 S1 C1 #4 H12 18 1 5 0 107.187 106.855 0.332 0.002 0.663 C2 C1 #4 H11 20 1 5 0 113.383 111.000 2.383 0.086 0.706 C2 C1 #4 H12 20 1 5 0 110.590 111.000 -0.410 0.003 0.706 H11 C1 #4 H12 5 1 5 0 109.726 108.836 0.890 0.009 0.516 C1 C2 #5 C3 1 20 20 0 115.653 113.313 2.340 0.059 0.502 C1 C2 #5 C7 1 20 20 0 111.034 113.313 -2.279 0.058 0.502 C1 C2 #5 H2 1 20 5 0 111.268 114.057 -2.789 0.072 0.417 C3 C2 #5 C7 20 20 20 4 89.524 90.294 -0.770 0.015 1.149 C3 C2 #5 H2 20 20 5 0 113.461 113.940 -0.479 0.003 0.564 C7 C2 #5 H2 20 20 5 0 114.335 113.940 0.395 0.002 0.564 C2 C3 #6 C4 20 20 30 0 114.373 109.745 4.628 0.452 0.994 C2 C3 #6 C6 20 20 20 4 90.475 90.294 0.181 0.001 1.149 C2 C3 #6 H3 20 20 5 0 119.700 113.940 5.760 0.394 0.564 C4 C3 #6 C6 30 20 20 4 86.460 85.303 1.157 0.041 1.399 C4 C3 #6 H3 30 20 5 0 119.427 116.038 3.389 0.169 0.688 C6 C3 #6 H3 20 20 5 0 117.227 113.940 3.287 0.130 0.564 C3 C4 #7 C5 20 30 30 4 93.538 95.513 -1.975 0.097 1.117 C3 C4 #7 H4 20 30 5 0 132.623 131.835 0.788 0.005 0.390 C5 C4 #7 H4 30 30 5 0 133.837 132.652 1.185 0.011 0.364 C4 C5 #8 C6 30 30 20 4 93.543 95.513 -1.970 0.096 1.117 C4 C5 #8 H5 30 30 5 0 133.830 132.652 1.178 0.011 0.364 C6 C5 #8 H5 20 30 5 0 132.625 131.835 0.790 0.005 0.390 C3 C6 #9 C5 20 20 30 4 86.460 85.303 1.157 0.041 1.399 C3 C6 #9 C7 20 20 20 4 90.477 90.294 0.183 0.001 1.149 C3 C6 #9 H6 20 20 5 0 117.220 113.940 3.280 0.130 0.564 C5 C6 #9 C7 30 20 20 0 114.376 109.745 4.631 0.452 0.994 C5 C6 #9 H6 30 20 5 0 119.430 116.038 3.392 0.169 0.688 C7 C6 #9 H6 20 20 5 0 119.697 113.940 5.757 0.393 0.564 C2 C7 #10 C6 20 20 20 4 89.525 90.294 -0.769 0.015 1.149 C2 C7 #10 C8 20 20 1 0 111.038 113.313 -2.275 0.058 0.502 C2 C7 #10 H7 20 20 5 0 114.339 113.940 0.399 0.002 0.564 C6 C7 #10 C8 20 20 1 0 115.651 113.313 2.338 0.059 0.502 C6 C7 #10 H7 20 20 5 0 113.456 113.940 -0.484 0.003 0.564 C8 C7 #10 H7 1 20 5 0 111.266 114.057 -2.791 0.073 0.417 S1 C8 #11 C7 18 1 20 0 105.785 107.960 -2.175 0.118 1.121 S1 C8 #11 H81 18 1 5 0 107.181 106.855 0.326 0.002 0.663 S1 C8 #11 H82 18 1 5 0 109.923 106.855 3.068 0.134 0.663 C7 C8 #11 H81 20 1 5 0 110.589 111.000 -0.411 0.003 0.706 C7 C8 #11 H82 20 1 5 0 113.394 111.000 2.394 0.087 0.706 H81 C8 #11 H82 5 1 5 0 109.724 108.836 0.888 0.009 0.516 TOTAL ANGLE STRAIN ENERGY = 4.7403 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 122.103 1.179 -0.003 -0.003 0.404 O2 S1 #1 O1 32 18 32 0 122.103 1.179 -0.001 -0.002 0.404 O1 S1 #1 C1 32 18 1 0 109.133 2.067 -0.003 -0.006 0.390 C1 S1 #1 O1 1 18 32 0 109.133 2.067 0.004 -0.002 -0.091 O1 S1 #1 C8 32 18 1 0 109.136 2.070 -0.003 -0.006 0.390 C8 S1 #1 O1 1 18 32 0 109.136 2.070 0.004 -0.002 -0.091 O2 S1 #1 C1 32 18 1 0 108.439 1.373 -0.001 -0.002 0.390 C1 S1 #1 O2 1 18 32 0 108.439 1.373 0.004 -0.001 -0.091 O2 S1 #1 C8 32 18 1 0 108.438 1.372 -0.001 -0.002 0.390 C8 S1 #1 O2 1 18 32 0 108.438 1.372 0.004 -0.001 -0.091 C1 S1 #1 C8 1 18 1 0 96.579 -4.587 0.004 -0.001 0.023 C8 S1 #1 C1 1 18 1 0 96.579 -4.587 0.004 -0.001 0.023 S1 C1 #4 C2 18 1 20 0 105.786 -2.174 0.004 -0.012 0.500 C2 C1 #4 S1 20 1 18 0 105.786 -2.174 0.018 -0.029 0.300 S1 C1 #4 H11 18 1 5 0 109.925 3.070 0.004 0.007 0.218 H11 C1 #4 S1 5 1 18 0 109.925 3.070 -0.001 -0.001 0.121 S1 C1 #4 H12 18 1 5 0 107.187 0.332 0.004 0.001 0.218 H12 C1 #4 S1 5 1 18 0 107.187 0.332 0.001 0.000 0.121 C2 C1 #4 H11 20 1 5 0 113.383 2.383 0.018 0.035 0.327 H11 C1 #4 C2 5 1 20 0 113.383 2.383 -0.001 0.000 0.069 C2 C1 #4 H12 20 1 5 0 110.590 -0.410 0.018 -0.006 0.327 H12 C1 #4 C2 5 1 20 0 110.590 -0.410 0.001 0.000 0.069 H11 C1 #4 H12 5 1 5 0 109.726 0.890 -0.001 0.000 0.115 H12 C1 #4 H11 5 1 5 0 109.726 0.890 0.001 0.000 0.115 C1 C2 #5 C3 1 20 20 0 115.653 2.340 0.018 0.019 0.179 C3 C2 #5 C1 20 20 1 0 115.653 2.340 0.019 0.000 0.004 C1 C2 #5 C7 1 20 20 0 111.034 -2.279 0.018 -0.018 0.179 C7 C2 #5 C1 20 20 1 0 111.034 -2.279 0.034 -0.001 0.004 C1 C2 #5 H2 1 20 5 0 111.268 -2.789 0.018 -0.036 0.290 H2 C2 #5 C1 5 20 1 0 111.268 -2.789 0.004 -0.003 0.098 C3 C2 #5 C7 20 20 20 4 89.524 -0.770 0.019 -0.010 0.283 C7 C2 #5 C3 20 20 20 4 89.524 -0.770 0.034 -0.018 0.283 C3 C2 #5 H2 20 20 5 0 113.461 -0.479 0.019 -0.002 0.079 H2 C2 #5 C3 5 20 20 0 113.461 -0.479 0.004 -0.001 0.101 C7 C2 #5 H2 20 20 5 0 114.335 0.395 0.034 0.003 0.079 H2 C2 #5 C7 5 20 20 0 114.335 0.395 0.004 0.000 0.101 C2 C3 #6 C4 20 20 30 0 114.373 4.628 0.019 0.066 0.300 C4 C3 #6 C2 30 20 20 0 114.373 4.628 0.005 0.017 0.300 C2 C3 #6 C6 20 20 20 4 90.475 0.181 0.019 0.002 0.283 C6 C3 #6 C2 20 20 20 4 90.475 0.181 0.008 0.001 0.283 C2 C3 #6 H3 20 20 5 0 119.700 5.760 0.019 0.022 0.079 H3 C3 #6 C2 5 20 20 0 119.700 5.760 -0.001 -0.002 0.101 C4 C3 #6 C6 30 20 20 4 86.460 1.157 0.005 0.008 0.529 C6 C3 #6 C4 20 20 30 4 86.460 1.157 0.008 0.008 0.340 C4 C3 #6 H3 30 20 5 0 119.427 3.389 0.005 0.005 0.123 H3 C3 #6 C4 5 20 30 0 119.427 3.389 -0.001 -0.001 0.108 C6 C3 #6 H3 20 20 5 0 117.227 3.287 0.008 0.005 0.079 H3 C3 #6 C6 5 20 20 0 117.227 3.287 -0.001 -0.001 0.101 C3 C4 #7 C5 20 30 30 4 93.538 -1.975 0.005 -0.010 0.413 C5 C4 #7 C3 30 30 20 4 93.538 -1.975 0.004 -0.015 0.705 C3 C4 #7 H4 20 30 5 0 132.623 0.788 0.005 0.000 0.007 H4 C4 #7 C3 5 30 20 0 132.623 0.788 0.000 0.000 0.251 C5 C4 #7 H4 30 30 5 0 133.837 1.185 0.004 0.001 0.054 H4 C4 #7 C5 5 30 30 0 133.837 1.185 0.000 0.000 0.267 C4 C5 #8 C6 30 30 20 4 93.543 -1.970 0.004 -0.015 0.705 C6 C5 #8 C4 20 30 30 4 93.543 -1.970 0.005 -0.010 0.413 C4 C5 #8 H5 30 30 5 0 133.830 1.178 0.004 0.001 0.054 H5 C5 #8 C4 5 30 30 0 133.830 1.178 0.000 0.000 0.267 C6 C5 #8 H5 20 30 5 0 132.625 0.790 0.005 0.000 0.007 H5 C5 #8 C6 5 30 20 0 132.625 0.790 0.000 0.000 0.251 C3 C6 #9 C5 20 20 30 4 86.460 1.157 0.008 0.008 0.340 C5 C6 #9 C3 30 20 20 4 86.460 1.157 0.005 0.008 0.529 C3 C6 #9 C7 20 20 20 4 90.477 0.183 0.008 0.001 0.283 C7 C6 #9 C3 20 20 20 4 90.477 0.183 0.019 0.002 0.283 C3 C6 #9 H6 20 20 5 0 117.220 3.280 0.008 0.005 0.079 H6 C6 #9 C3 5 20 20 0 117.220 3.280 -0.001 -0.001 0.101 C5 C6 #9 C7 30 20 20 0 114.376 4.631 0.005 0.017 0.300 C7 C6 #9 C5 20 20 30 0 114.376 4.631 0.019 0.066 0.300 C5 C6 #9 H6 30 20 5 0 119.430 3.392 0.005 0.005 0.123 H6 C6 #9 C5 5 20 30 0 119.430 3.392 -0.001 -0.001 0.108 C7 C6 #9 H6 20 20 5 0 119.697 5.757 0.019 0.022 0.079 H6 C6 #9 C7 5 20 20 0 119.697 5.757 -0.001 -0.002 0.101 C2 C7 #10 C6 20 20 20 4 89.525 -0.769 0.034 -0.018 0.283 C6 C7 #10 C2 20 20 20 4 89.525 -0.769 0.019 -0.010 0.283 C2 C7 #10 C8 20 20 1 0 111.038 -2.275 0.034 -0.001 0.004 C8 C7 #10 C2 1 20 20 0 111.038 -2.275 0.018 -0.018 0.179 C2 C7 #10 H7 20 20 5 0 114.339 0.399 0.034 0.003 0.079 H7 C7 #10 C2 5 20 20 0 114.339 0.399 0.005 0.000 0.101 C6 C7 #10 C8 20 20 1 0 115.651 2.338 0.019 0.000 0.004 C8 C7 #10 C6 1 20 20 0 115.651 2.338 0.018 0.019 0.179 C6 C7 #10 H7 20 20 5 0 113.456 -0.484 0.019 -0.002 0.079 H7 C7 #10 C6 5 20 20 0 113.456 -0.484 0.005 -0.001 0.101 C8 C7 #10 H7 1 20 5 0 111.266 -2.791 0.018 -0.036 0.290 H7 C7 #10 C8 5 20 1 0 111.266 -2.791 0.005 -0.003 0.098 S1 C8 #11 C7 18 1 20 0 105.785 -2.175 0.004 -0.012 0.500 C7 C8 #11 S1 20 1 18 0 105.785 -2.175 0.018 -0.029 0.300 S1 C8 #11 H81 18 1 5 0 107.181 0.326 0.004 0.001 0.218 H81 C8 #11 S1 5 1 18 0 107.181 0.326 0.001 0.000 0.121 S1 C8 #11 H82 18 1 5 0 109.923 3.068 0.004 0.007 0.218 H82 C8 #11 S1 5 1 18 0 109.923 3.068 -0.001 -0.001 0.121 C7 C8 #11 H81 20 1 5 0 110.589 -0.411 0.018 -0.006 0.327 H81 C8 #11 C7 5 1 20 0 110.589 -0.411 0.001 0.000 0.069 C7 C8 #11 H82 20 1 5 0 113.394 2.394 0.018 0.035 0.327 H82 C8 #11 C7 5 1 20 0 113.394 2.394 -0.001 0.000 0.069 H81 C8 #11 H82 5 1 5 0 109.724 0.888 0.001 0.000 0.115 H82 C8 #11 H81 5 1 5 0 109.724 0.888 -0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0387 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 C4 C5 H4 #16 20 30 30 5 0.411 0.000 0.008 C3 C4 H4 C5 #8 20 30 5 30 -0.557 0.000 0.008 C5 C4 H4 C3 #6 30 30 5 20 0.568 0.000 0.008 C4 C5 C6 H5 #17 30 30 20 5 0.406 0.000 0.008 C4 C5 H5 C6 #9 30 30 5 20 -0.562 0.000 0.008 C6 C5 H5 C4 #7 20 30 5 30 0.551 0.000 0.008 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0003 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 C2 #5 C3 18 1 20 20 0 -80.097 0.088 0.000 0.000 0.350 S1 C1 #4 C2 #5 C7 18 1 20 20 5 19.970 0.263 0.000 0.000 0.350 S1 C1 #4 C2 #5 H2 18 1 20 5 0 148.537 0.188 0.000 0.000 0.350 S1 C8 #11 C7 #10 C2 18 1 20 20 5 -19.966 0.263 0.000 0.000 0.350 S1 C8 #11 C7 #10 C6 18 1 20 20 0 80.103 0.088 0.000 0.000 0.350 S1 C8 #11 C7 #10 H7 18 1 20 5 0 -148.540 0.188 0.000 0.000 0.350 O1 S1 #1 C1 #4 C2 32 18 1 20 0 -141.534 0.071 0.000 0.000 0.100 O1 S1 #1 C1 #4 H11 32 18 1 5 0 95.703 0.830 0.000 0.585 0.388 O1 S1 #1 C1 #4 H12 32 18 1 5 0 -23.500 0.352 0.000 0.585 0.388 O1 S1 #1 C8 #11 C7 32 18 1 20 0 141.530 0.071 0.000 0.000 0.100 O1 S1 #1 C8 #11 H81 32 18 1 5 0 23.502 0.352 0.000 0.585 0.388 O1 S1 #1 C8 #11 H82 32 18 1 5 0 -95.695 0.830 0.000 0.585 0.388 O2 S1 #1 C1 #4 C2 32 18 1 20 0 83.342 0.033 0.000 0.000 0.100 O2 S1 #1 C1 #4 H11 32 18 1 5 0 -39.421 0.338 0.000 0.585 0.388 O2 S1 #1 C1 #4 H12 32 18 1 5 0 -158.624 0.187 0.000 0.585 0.388 O2 S1 #1 C8 #11 C7 32 18 1 20 0 -83.345 0.033 0.000 0.000 0.100 O2 S1 #1 C8 #11 H81 32 18 1 5 0 158.627 0.187 0.000 0.585 0.388 O2 S1 #1 C8 #11 H82 32 18 1 5 0 39.430 0.338 0.000 0.585 0.388 C1 S1 #1 C8 #11 C7 1 18 1 20 5 28.622 0.060 0.000 0.000 0.112 C1 S1 #1 C8 #11 H81 1 18 1 5 0 -89.406 0.000 0.000 0.000 0.000 C1 S1 #1 C8 #11 H82 1 18 1 5 0 151.397 0.000 0.000 0.000 0.000 C1 C2 #5 C3 #6 C4 1 20 20 30 0 -160.455 0.048 0.000 0.000 0.200 C1 C2 #5 C3 #6 C6 1 20 20 20 0 113.217 0.062 -0.063 -0.064 0.140 C1 C2 #5 C3 #6 H3 1 20 20 5 0 -8.887 0.397 0.067 0.081 0.347 C1 C2 #5 C7 #10 C6 1 20 20 20 0 -117.431 0.072 -0.063 -0.064 0.140 C1 C2 #5 C7 #10 C8 1 20 20 1 5 -0.002 0.236 0.000 0.000 0.236 C1 C2 #5 C7 #10 H7 1 20 20 5 0 126.902 0.401 0.067 0.081 0.347 C2 C1 #4 S1 #1 C8 20 1 18 1 5 -28.624 0.060 0.000 0.000 0.112 C2 C3 #6 C4 #7 C5 20 20 30 30 0 -88.918 0.000 0.000 0.000 0.000 C2 C3 #6 C4 #7 H4 20 20 30 5 0 91.640 0.000 0.000 0.000 0.000 C2 C3 #6 C6 #9 C5 20 20 20 30 0 114.392 0.196 0.000 0.000 0.200 C2 C3 #6 C6 #9 C7 20 20 20 20 4 -0.002 0.000 0.000 0.000 0.000 C2 C3 #6 C6 #9 H6 20 20 20 5 0 -124.155 0.291 -0.057 0.000 0.307 C2 C7 #10 C6 #9 C3 20 20 20 20 4 0.002 0.000 0.000 0.000 0.000 C2 C7 #10 C6 #9 C5 20 20 20 30 0 -86.327 0.081 0.000 0.000 0.200 C2 C7 #10 C6 #9 H6 20 20 20 5 0 122.097 0.293 -0.057 0.000 0.307 C2 C7 #10 C8 #11 H81 20 20 1 5 0 95.762 0.234 0.000 0.000 0.361 C2 C7 #10 C8 #11 H82 20 20 1 5 0 -140.505 0.267 0.000 0.000 0.361 C3 C2 #5 C1 #4 H11 20 20 1 5 0 40.438 0.087 0.000 0.000 0.361 C3 C2 #5 C1 #4 H12 20 20 1 5 0 164.167 0.059 0.000 0.000 0.361 C3 C2 #5 C7 #10 C6 20 20 20 20 4 -0.002 0.000 0.000 0.000 0.000 C3 C2 #5 C7 #10 C8 20 20 20 1 0 117.426 0.072 -0.063 -0.064 0.140 C3 C2 #5 C7 #10 H7 20 20 20 5 0 -115.669 0.287 -0.057 0.000 0.307 C3 C4 #7 C5 #8 C6 20 30 30 20 4 0.002 0.000 0.000 1.800 0.000 C3 C4 #7 C5 #8 H5 20 30 30 5 0 -179.435 0.001 0.000 12.000 0.000 C3 C6 #9 C5 #8 C4 20 20 30 30 4 -0.002 0.000 0.000 0.000 0.000 C3 C6 #9 C5 #8 H5 20 20 30 5 0 179.446 0.000 0.000 0.000 0.000 C3 C6 #9 C7 #10 C8 20 20 20 1 0 -113.218 0.062 -0.063 -0.064 0.140 C3 C6 #9 C7 #10 H7 20 20 20 5 0 116.468 0.289 -0.057 0.000 0.307 C4 C3 #6 C2 #5 C7 30 20 20 20 0 86.330 0.081 0.000 0.000 0.200 C4 C3 #6 C2 #5 H2 30 20 20 5 0 -30.132 0.099 0.000 0.000 0.200 C4 C3 #6 C6 #9 C5 30 20 20 30 4 0.002 0.000 0.000 0.000 0.000 C4 C3 #6 C6 #9 C7 30 20 20 20 0 -114.392 0.196 0.000 0.000 0.200 C4 C3 #6 C6 #9 H6 30 20 20 5 0 121.454 0.200 0.000 0.000 0.200 C4 C5 #8 C6 #9 C7 30 30 20 20 0 88.916 0.000 0.000 0.000 0.000 C4 C5 #8 C6 #9 H6 30 30 20 5 0 -119.427 0.000 0.000 0.000 0.000 C5 C4 #7 C3 #6 C6 30 30 20 20 4 -0.002 0.000 0.000 0.000 0.000 C5 C4 #7 C3 #6 H3 30 30 20 5 0 119.430 0.000 0.000 0.000 0.000 C5 C6 #9 C3 #6 H3 30 20 20 5 0 -121.449 0.200 0.000 0.000 0.200 C5 C6 #9 C7 #10 C8 30 20 20 1 0 160.453 0.048 0.000 0.000 0.200 C5 C6 #9 C7 #10 H7 30 20 20 5 0 30.139 0.099 0.000 0.000 0.200 C6 C3 #6 C2 #5 C7 20 20 20 20 4 0.002 0.000 0.000 0.000 0.000 C6 C3 #6 C2 #5 H2 20 20 20 5 0 -116.460 0.289 -0.057 0.000 0.307 C6 C3 #6 C4 #7 H4 20 20 30 5 0 -179.444 0.000 0.000 0.000 0.000 C6 C5 #8 C4 #7 H4 20 30 30 5 0 179.433 0.001 0.000 12.000 0.000 C6 C7 #10 C2 #5 H2 20 20 20 5 0 115.669 0.287 -0.057 0.000 0.307 C6 C7 #10 C8 #11 H81 20 20 1 5 0 -164.169 0.059 0.000 0.000 0.361 C6 C7 #10 C8 #11 H82 20 20 1 5 0 -40.436 0.087 0.000 0.000 0.361 C7 C2 #5 C1 #4 H11 20 20 1 5 0 140.505 0.267 0.000 0.000 0.361 C7 C2 #5 C1 #4 H12 20 20 1 5 0 -95.766 0.234 0.000 0.000 0.361 C7 C2 #5 C3 #6 H3 20 20 20 5 0 -122.102 0.293 -0.057 0.000 0.307 C7 C6 #9 C3 #6 H3 20 20 20 5 0 124.157 0.291 -0.057 0.000 0.307 C7 C6 #9 C5 #8 H5 20 20 30 5 0 -91.636 0.000 0.000 0.000 0.000 C8 S1 #1 C1 #4 H11 1 18 1 5 0 -151.387 0.000 0.000 0.000 0.000 C8 S1 #1 C1 #4 H12 1 18 1 5 0 89.410 0.000 0.000 0.000 0.000 C8 C7 #10 C2 #5 H2 1 20 20 5 0 -126.903 0.401 0.067 0.081 0.347 C8 C7 #10 C6 #9 H6 1 20 20 5 0 8.878 0.397 0.067 0.081 0.347 H11 C1 #4 C2 #5 H2 5 1 20 5 0 -90.928 0.180 0.000 0.000 0.344 H12 C1 #4 C2 #5 H2 5 1 20 5 0 32.801 0.147 0.000 0.000 0.344 H2 C2 #5 C3 #6 H3 5 20 20 5 0 121.436 0.423 0.000 0.000 0.424 H2 C2 #5 C7 #10 H7 5 20 20 5 0 0.002 0.424 0.000 0.000 0.424 H3 C3 #6 C4 #7 H4 5 20 30 5 0 -60.012 0.000 0.000 0.000 0.000 H3 C3 #6 C6 #9 H6 5 20 20 5 0 0.004 0.424 0.000 0.000 0.424 H4 C4 #7 C5 #8 H5 5 30 30 5 0 -0.004 0.000 0.000 12.000 0.000 H5 C5 #8 C6 #9 H6 5 30 20 5 0 60.021 0.000 0.000 0.000 0.000 H6 C6 #9 C7 #10 H7 5 20 20 5 0 -121.436 0.423 0.000 0.000 0.424 H7 C7 #10 C8 #11 H81 5 20 1 5 0 -32.812 0.147 0.000 0.000 0.344 H7 C7 #10 C8 #11 H82 5 20 1 5 0 90.921 0.180 0.000 0.000 0.344 TOTAL TORSION STRAIN ENERGY = 14.1317 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 3.452 7.364 24.212 -16.848 -3.912 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 O1 #2 3.775 -0.069 0.074 -0.143 0.000 3.795 0.069 C2 #5 O2 #3 3.253 0.082 0.458 -0.376 0.000 3.795 0.069 C3 #6 S1 #1 3.346 0.264 1.081 -0.816 11.028 3.968 0.135 C3 #6 O2 #3 3.289 0.052 0.403 -0.350 -8.921 3.795 0.069 C4 #7 S1 #1 4.768 -0.080 0.018 -0.099 -21.628 4.100 0.133 C4 #7 C1 #4 3.916 -0.062 0.110 -0.172 -1.902 4.075 0.067 C5 #8 S1 #1 4.768 -0.080 0.018 -0.099 -21.628 4.100 0.133 C5 #8 C1 #4 4.349 -0.058 0.029 -0.087 -2.287 4.075 0.067 C5 #8 C2 #5 2.950 1.609 2.683 -1.074 0.000 4.075 0.067 C6 #9 S1 #1 3.346 0.264 1.081 -0.816 11.028 3.968 0.135 C6 #9 O2 #3 3.289 0.052 0.403 -0.350 -8.921 3.795 0.069 C6 #9 C1 #4 3.288 0.171 0.609 -0.438 1.083 3.938 0.068 C7 #10 O1 #2 3.775 -0.069 0.074 -0.143 0.000 3.795 0.069 C7 #10 O2 #3 3.253 0.082 0.458 -0.376 0.000 3.795 0.069 C7 #10 C4 #7 2.950 1.609 2.683 -1.074 0.000 4.075 0.067 C8 #11 C3 #6 3.288 0.171 0.609 -0.438 1.083 3.938 0.068 C8 #11 C4 #7 4.349 -0.058 0.029 -0.087 -2.287 4.075 0.067 C8 #11 C5 #8 3.916 -0.062 0.110 -0.172 -1.903 4.075 0.067 H11 #12 O1 #2 3.175 -0.029 0.072 -0.101 0.000 3.368 0.034 H11 #12 O2 #3 2.749 0.141 0.399 -0.258 0.000 3.368 0.034 H11 #12 C3 #6 2.776 0.297 0.599 -0.302 0.000 3.599 0.028 H11 #12 C6 #9 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028 H11 #12 C7 #10 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028 H11 #12 C8 #11 3.589 -0.028 0.029 -0.057 0.000 3.599 0.028 H12 #13 O1 #2 2.639 0.287 0.621 -0.335 0.000 3.368 0.034 H12 #13 O2 #3 3.493 -0.033 0.022 -0.054 0.000 3.368 0.034 H12 #13 C3 #6 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028 H12 #13 C7 #10 3.091 0.031 0.182 -0.151 0.000 3.599 0.028 H12 #13 C8 #11 3.078 0.036 0.191 -0.155 0.000 3.599 0.028 H2 #14 S1 #1 3.567 -0.054 0.071 -0.124 0.000 3.643 0.054 H2 #14 C4 #7 2.702 0.715 1.154 -0.439 0.000 3.793 0.025 H2 #14 C5 #8 3.259 0.027 0.158 -0.132 0.000 3.793 0.025 H2 #14 C6 #9 2.953 0.104 0.307 -0.203 0.000 3.599 0.028 H2 #14 C8 #11 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028 H2 #14 H11 #12 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022 H2 #14 H12 #13 2.376 0.128 0.312 -0.184 0.000 2.970 0.022 H3 #15 S1 #1 3.403 -0.041 0.128 -0.169 0.000 3.643 0.054 H3 #15 O2 #3 2.959 0.011 0.171 -0.160 0.000 3.368 0.034 H3 #15 C1 #4 2.783 0.286 0.584 -0.297 0.000 3.599 0.028 H3 #15 C5 #8 2.917 0.271 0.540 -0.269 0.000 3.793 0.025 H3 #15 C7 #10 3.033 0.056 0.226 -0.171 0.000 3.599 0.028 H3 #15 C8 #11 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028 H3 #15 H11 #12 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H3 #15 H2 #14 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H4 #16 C2 #5 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028 H4 #16 C6 #9 3.173 0.006 0.134 -0.128 1.600 3.599 0.028 H4 #16 H3 #15 2.921 -0.021 0.027 -0.048 0.000 2.970 0.022 H5 #17 C3 #6 3.173 0.006 0.134 -0.128 1.600 3.599 0.028 H5 #17 C7 #10 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028 H5 #17 H4 #16 2.852 -0.020 0.036 -0.056 1.931 2.970 0.022 H6 #18 S1 #1 3.402 -0.041 0.128 -0.169 0.000 3.643 0.054 H6 #18 O2 #3 2.959 0.011 0.171 -0.160 0.000 3.368 0.034 H6 #18 C1 #4 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028 H6 #18 C2 #5 3.033 0.056 0.226 -0.171 0.000 3.599 0.028 H6 #18 C4 #7 2.918 0.270 0.540 -0.269 0.000 3.793 0.025 H6 #18 C8 #11 2.783 0.286 0.584 -0.297 0.000 3.599 0.028 H6 #18 H3 #15 2.533 0.030 0.152 -0.122 0.000 2.970 0.022 H6 #18 H5 #17 2.921 -0.021 0.027 -0.048 0.000 2.970 0.022 H7 #19 S1 #1 3.567 -0.054 0.071 -0.124 0.000 3.643 0.054 H7 #19 C1 #4 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028 H7 #19 C3 #6 2.953 0.104 0.306 -0.203 0.000 3.599 0.028 H7 #19 C4 #7 3.259 0.027 0.158 -0.132 0.000 3.793 0.025 H7 #19 C5 #8 2.702 0.715 1.154 -0.439 0.000 3.793 0.025 H7 #19 H2 #14 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H7 #19 H6 #18 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H81 #20 O1 #2 2.639 0.287 0.621 -0.335 0.000 3.368 0.034 H81 #20 O2 #3 3.493 -0.033 0.022 -0.054 0.000 3.368 0.034 H81 #20 C1 #4 3.078 0.036 0.191 -0.155 0.000 3.599 0.028 H81 #20 C2 #5 3.091 0.031 0.182 -0.151 0.000 3.599 0.028 H81 #20 C6 #9 3.517 -0.028 0.038 -0.065 0.000 3.599 0.028 H81 #20 H12 #13 3.121 -0.020 0.011 -0.031 0.000 2.970 0.022 H81 #20 H7 #19 2.376 0.128 0.311 -0.183 0.000 2.970 0.022 H82 #21 O1 #2 3.175 -0.029 0.072 -0.101 0.000 3.368 0.034 H82 #21 O2 #3 2.749 0.141 0.399 -0.258 0.000 3.368 0.034 H82 #21 C1 #4 3.589 -0.028 0.029 -0.057 0.000 3.599 0.028 H82 #21 C2 #5 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028 H82 #21 C3 #6 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028 H82 #21 C6 #9 2.776 0.297 0.599 -0.302 0.000 3.599 0.028 H82 #21 H6 #18 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H82 #21 H7 #19 2.761 -0.015 0.054 -0.069 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM N,N-DIMETHYLAMMONIUM-2-PROPANE-1,3-DITHIOSULFONATE M 981051411 New Structure Name/Conformational Index: DONFOB ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO3 S2 #2 SO3 S3 #3 S S4 #4 S N1 #5 NR+ O1 #6 O3S O2 #7 O3S O3 #8 O3S O4 #9 O3S O5 #10 O3S O6 #11 O3S C1 #12 CR C2 #13 CR C3 #14 CR C4 #15 CR C5 #16 CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HNR+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 S2 #2 18 S3 #3 15 S4 #4 15 N1 #5 34 O1 #6 32 O2 #7 32 O3 #8 32 O4 #9 32 O5 #10 32 O6 #11 32 C1 #12 1 C2 #13 1 C3 #14 1 C4 #15 1 C5 #16 1 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 36 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000 N1 #5 1.000 O1 #6 -0.333 O2 #7 -0.333 O3 #8 -0.333 O4 #9 -0.333 O5 #10 -0.333 O6 #11 -0.333 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 C5 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.568 S2 #2 1.568 S3 #3 -0.348 S4 #4 -0.348 N1 #5 -0.959 O1 #6 -0.817 O2 #7 -0.817 O3 #8 -0.817 O4 #9 -0.817 O5 #10 -0.817 O6 #11 -0.817 C1 #12 0.503 C2 #13 0.503 C3 #14 0.503 C4 #15 0.230 C5 #16 0.230 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -154.02319 Bond Stretching 2.87705 Angle Bending 22.43937 Out-of-Plane Bending 0.00000 Stretch-Bend 0.48869 Bond Torsion Rotatable Bonds 3.61167 Ring Bonds 0.00000 Total Torsion 3.61167 Nonbonded vdW Repulsion 56.54805 vdW Attraction -35.71022 Net vdW 20.83783 Electrostatic -204.27779 RMS gradient = 2.86E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 S3 #3 18 15 0 2.093 2.094 -0.001 0.000 2.214 S1 #1 O1 #6 18 32 0 1.463 1.450 0.013 0.133 10.748 S1 #1 O2 #7 18 32 0 1.452 1.450 0.002 0.003 10.748 S1 #1 O3 #8 18 32 0 1.451 1.450 0.001 0.001 10.748 S2 #2 S4 #4 18 15 0 2.110 2.094 0.016 0.040 2.214 S2 #2 O4 #9 18 32 0 1.459 1.450 0.009 0.057 10.748 S2 #2 O5 #10 18 32 0 1.458 1.450 0.008 0.048 10.748 S2 #2 O6 #11 18 32 0 1.453 1.450 0.003 0.006 10.748 S3 #3 C5 #16 15 1 0 1.819 1.805 0.014 0.040 2.893 S4 #4 C4 #15 15 1 0 1.810 1.805 0.005 0.005 2.893 N1 #5 C1 #12 34 1 0 1.510 1.480 0.030 0.232 3.844 N1 #5 C2 #13 34 1 0 1.482 1.480 0.002 0.001 3.844 N1 #5 C3 #14 34 1 0 1.536 1.480 0.056 0.776 3.844 N1 #5 H12 #28 34 36 0 1.049 1.028 0.021 0.190 6.163 C1 #12 H1 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #12 H2 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766 C1 #12 H3 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766 C2 #13 H4 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #13 H5 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #13 H6 #22 1 5 0 1.091 1.093 -0.002 0.001 4.766 C3 #14 C4 #15 1 1 0 1.551 1.508 0.043 0.518 4.258 C3 #14 C5 #16 1 1 0 1.562 1.508 0.054 0.812 4.258 C3 #14 H7 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #15 H8 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #15 H9 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #16 H10 #26 1 5 0 1.097 1.093 0.004 0.004 4.766 C5 #16 H11 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.8770 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S3 S1 #1 O1 15 18 32 0 98.916 107.170 -8.254 2.365 1.497 S3 S1 #1 O2 15 18 32 0 101.937 107.170 -5.233 0.932 1.497 S3 S1 #1 O3 15 18 32 0 103.281 107.170 -3.889 0.510 1.497 O1 S1 #1 O2 32 18 32 0 114.800 120.924 -6.124 1.345 1.569 O1 S1 #1 O3 32 18 32 0 116.172 120.924 -4.752 0.803 1.569 O2 S1 #1 O3 32 18 32 0 117.592 120.924 -3.332 0.391 1.569 S4 S2 #2 O4 15 18 32 0 101.365 107.170 -5.805 1.151 1.497 S4 S2 #2 O5 15 18 32 0 101.611 107.170 -5.559 1.054 1.497 S4 S2 #2 O6 15 18 32 0 103.180 107.170 -3.990 0.537 1.497 O4 S2 #2 O5 32 18 32 0 114.263 120.924 -6.661 1.597 1.569 O4 S2 #2 O6 32 18 32 0 116.505 120.924 -4.419 0.692 1.569 O5 S2 #2 O6 32 18 32 0 116.488 120.924 -4.436 0.698 1.569 S1 S3 #3 C5 18 15 1 0 101.879 101.641 0.238 0.002 1.309 S2 S4 #4 C4 18 15 1 0 97.976 101.641 -3.665 0.395 1.309 C1 N1 #5 C2 1 34 1 0 112.995 112.251 0.744 0.010 0.862 C1 N1 #5 C3 1 34 1 0 111.758 112.251 -0.493 0.005 0.862 C1 N1 #5 H12 1 34 36 0 100.268 111.206 -10.938 1.626 0.576 C2 N1 #5 C3 1 34 1 0 117.737 112.251 5.486 0.547 0.862 C2 N1 #5 H12 1 34 36 0 106.914 111.206 -4.292 0.240 0.576 C3 N1 #5 H12 1 34 36 0 105.156 111.206 -6.050 0.482 0.576 N1 C1 #12 H1 34 1 5 0 107.519 106.224 1.295 0.032 0.872 N1 C1 #12 H2 34 1 5 0 109.134 106.224 2.910 0.159 0.872 N1 C1 #12 H3 34 1 5 0 108.697 106.224 2.473 0.115 0.872 H1 C1 #12 H2 5 1 5 0 109.859 108.836 1.023 0.012 0.516 H1 C1 #12 H3 5 1 5 0 109.103 108.836 0.267 0.001 0.516 H2 C1 #12 H3 5 1 5 0 112.401 108.836 3.565 0.140 0.516 N1 C2 #13 H4 34 1 5 0 109.142 106.224 2.918 0.159 0.872 N1 C2 #13 H5 34 1 5 0 108.111 106.224 1.887 0.067 0.872 N1 C2 #13 H6 34 1 5 0 109.467 106.224 3.243 0.197 0.872 H4 C2 #13 H5 5 1 5 0 110.139 108.836 1.303 0.019 0.516 H4 C2 #13 H6 5 1 5 0 110.257 108.836 1.421 0.023 0.516 H5 C2 #13 H6 5 1 5 0 109.688 108.836 0.852 0.008 0.516 N1 C3 #14 C4 34 1 1 0 109.654 106.493 3.161 0.253 1.179 N1 C3 #14 C5 34 1 1 0 113.961 106.493 7.468 1.366 1.179 N1 C3 #14 H7 34 1 5 0 104.726 106.224 -1.498 0.043 0.872 C4 C3 #14 C5 1 1 1 0 109.220 109.608 -0.388 0.003 0.851 C4 C3 #14 H7 1 1 5 0 111.673 110.549 1.124 0.017 0.636 C5 C3 #14 H7 1 1 5 0 107.565 110.549 -2.984 0.127 0.636 S4 C4 #15 C3 15 1 1 0 112.821 107.397 5.424 0.461 0.743 S4 C4 #15 H8 15 1 5 0 107.607 109.609 -2.002 0.051 0.576 S4 C4 #15 H9 15 1 5 0 108.360 109.609 -1.249 0.020 0.576 C3 C4 #15 H8 1 1 5 0 110.961 110.549 0.412 0.002 0.636 C3 C4 #15 H9 1 1 5 0 111.788 110.549 1.239 0.021 0.636 H8 C4 #15 H9 5 1 5 0 104.909 108.836 -3.927 0.179 0.516 S3 C5 #16 C3 15 1 1 0 121.270 107.397 13.873 2.831 0.743 S3 C5 #16 H10 15 1 5 0 107.801 109.609 -1.808 0.042 0.576 S3 C5 #16 H11 15 1 5 0 103.658 109.609 -5.951 0.466 0.576 C3 C5 #16 H10 1 1 5 0 108.347 110.549 -2.202 0.069 0.636 C3 C5 #16 H11 1 1 5 0 109.513 110.549 -1.036 0.015 0.636 H10 C5 #16 H11 5 1 5 0 105.101 108.836 -3.735 0.162 0.516 TOTAL ANGLE STRAIN ENERGY = 22.4394 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S3 S1 #1 O1 15 18 32 0 98.916 -8.254 -0.001 0.007 0.250 O1 S1 #1 S3 32 18 15 0 98.916 -8.254 0.013 -0.069 0.250 S3 S1 #1 O2 15 18 32 0 101.937 -5.233 -0.001 0.005 0.250 O2 S1 #1 S3 32 18 15 0 101.937 -5.233 0.002 -0.006 0.250 S3 S1 #1 O3 15 18 32 0 103.281 -3.889 -0.001 0.004 0.250 O3 S1 #1 S3 32 18 15 0 103.281 -3.889 0.001 -0.002 0.250 O1 S1 #1 O2 32 18 32 0 114.800 -6.124 0.013 -0.083 0.404 O2 S1 #1 O1 32 18 32 0 114.800 -6.124 0.002 -0.012 0.404 O1 S1 #1 O3 32 18 32 0 116.172 -4.752 0.013 -0.064 0.404 O3 S1 #1 O1 32 18 32 0 116.172 -4.752 0.001 -0.004 0.404 O2 S1 #1 O3 32 18 32 0 117.592 -3.332 0.002 -0.007 0.404 O3 S1 #1 O2 32 18 32 0 117.592 -3.332 0.001 -0.003 0.404 S4 S2 #2 O4 15 18 32 0 101.365 -5.805 0.016 -0.059 0.250 O4 S2 #2 S4 32 18 15 0 101.365 -5.805 0.009 -0.032 0.250 S4 S2 #2 O5 15 18 32 0 101.611 -5.559 0.016 -0.056 0.250 O5 S2 #2 S4 32 18 15 0 101.611 -5.559 0.008 -0.028 0.250 S4 S2 #2 O6 15 18 32 0 103.180 -3.990 0.016 -0.040 0.250 O6 S2 #2 S4 32 18 15 0 103.180 -3.990 0.003 -0.007 0.250 O4 S2 #2 O5 32 18 32 0 114.263 -6.661 0.009 -0.059 0.404 O5 S2 #2 O4 32 18 32 0 114.263 -6.661 0.008 -0.053 0.404 O4 S2 #2 O6 32 18 32 0 116.505 -4.419 0.009 -0.039 0.404 O6 S2 #2 O4 32 18 32 0 116.505 -4.419 0.003 -0.013 0.404 O5 S2 #2 O6 32 18 32 0 116.488 -4.436 0.008 -0.036 0.404 O6 S2 #2 O5 32 18 32 0 116.488 -4.436 0.003 -0.013 0.404 S1 S3 #3 C5 18 15 1 0 101.879 0.238 -0.001 0.000 0.250 C5 S3 #3 S1 1 15 18 0 101.879 0.238 0.014 0.002 0.250 S2 S4 #4 C4 18 15 1 0 97.976 -3.665 0.016 -0.037 0.250 C4 S4 #4 S2 1 15 18 0 97.976 -3.665 0.005 -0.011 0.250 C1 N1 #5 C2 1 34 1 0 112.995 0.744 0.030 0.011 0.202 C2 N1 #5 C1 1 34 1 0 112.995 0.744 0.002 0.001 0.202 C1 N1 #5 C3 1 34 1 0 111.758 -0.493 0.030 -0.007 0.202 C3 N1 #5 C1 1 34 1 0 111.758 -0.493 0.056 -0.014 0.202 C1 N1 #5 H12 1 34 36 0 100.268 -10.938 0.030 -0.131 0.160 H12 N1 #5 C1 36 34 1 0 100.268 -10.938 0.021 0.005 -0.009 C2 N1 #5 C3 1 34 1 0 117.737 5.486 0.002 0.006 0.202 C3 N1 #5 C2 1 34 1 0 117.737 5.486 0.056 0.156 0.202 C2 N1 #5 H12 1 34 36 0 106.914 -4.292 0.002 -0.004 0.160 H12 N1 #5 C2 36 34 1 0 106.914 -4.292 0.021 0.002 -0.009 C3 N1 #5 H12 1 34 36 0 105.156 -6.050 0.056 -0.136 0.160 H12 N1 #5 C3 36 34 1 0 105.156 -6.050 0.021 0.003 -0.009 N1 C1 #12 H1 34 1 5 0 107.519 1.295 0.030 0.033 0.342 H1 C1 #12 N1 5 1 34 0 107.519 1.295 0.001 0.000 -0.003 N1 C1 #12 H2 34 1 5 0 109.134 2.910 0.030 0.075 0.342 H2 C1 #12 N1 5 1 34 0 109.134 2.910 -0.002 0.000 -0.003 N1 C1 #12 H3 34 1 5 0 108.697 2.473 0.030 0.063 0.342 H3 C1 #12 N1 5 1 34 0 108.697 2.473 -0.001 0.000 -0.003 H1 C1 #12 H2 5 1 5 0 109.859 1.023 0.001 0.000 0.115 H2 C1 #12 H1 5 1 5 0 109.859 1.023 -0.002 -0.001 0.115 H1 C1 #12 H3 5 1 5 0 109.103 0.267 0.001 0.000 0.115 H3 C1 #12 H1 5 1 5 0 109.103 0.267 -0.001 0.000 0.115 H2 C1 #12 H3 5 1 5 0 112.401 3.565 -0.002 -0.002 0.115 H3 C1 #12 H2 5 1 5 0 112.401 3.565 -0.001 -0.001 0.115 N1 C2 #13 H4 34 1 5 0 109.142 2.918 0.002 0.006 0.342 H4 C2 #13 N1 5 1 34 0 109.142 2.918 0.000 0.000 -0.003 N1 C2 #13 H5 34 1 5 0 108.111 1.887 0.002 0.004 0.342 H5 C2 #13 N1 5 1 34 0 108.111 1.887 0.001 0.000 -0.003 N1 C2 #13 H6 34 1 5 0 109.467 3.243 0.002 0.006 0.342 H6 C2 #13 N1 5 1 34 0 109.467 3.243 -0.002 0.000 -0.003 H4 C2 #13 H5 5 1 5 0 110.139 1.303 0.000 0.000 0.115 H5 C2 #13 H4 5 1 5 0 110.139 1.303 0.001 0.000 0.115 H4 C2 #13 H6 5 1 5 0 110.257 1.421 0.000 0.000 0.115 H6 C2 #13 H4 5 1 5 0 110.257 1.421 -0.002 -0.001 0.115 H5 C2 #13 H6 5 1 5 0 109.688 0.852 0.001 0.000 0.115 H6 C2 #13 H5 5 1 5 0 109.688 0.852 -0.002 0.000 0.115 N1 C3 #14 C4 34 1 1 0 109.654 3.161 0.056 0.194 0.436 C4 C3 #14 N1 1 1 34 0 109.654 3.161 0.043 0.080 0.236 N1 C3 #14 C5 34 1 1 0 113.961 7.468 0.056 0.458 0.436 C5 C3 #14 N1 1 1 34 0 113.961 7.468 0.054 0.240 0.236 N1 C3 #14 H7 34 1 5 0 104.726 -1.498 0.056 -0.072 0.342 H7 C3 #14 N1 5 1 34 0 104.726 -1.498 0.003 0.000 -0.003 C4 C3 #14 C5 1 1 1 0 109.220 -0.388 0.043 -0.009 0.206 C5 C3 #14 C4 1 1 1 0 109.220 -0.388 0.054 -0.011 0.206 C4 C3 #14 H7 1 1 5 0 111.673 1.124 0.043 0.027 0.227 H7 C3 #14 C4 5 1 1 0 111.673 1.124 0.003 0.001 0.070 C5 C3 #14 H7 1 1 5 0 107.565 -2.984 0.054 -0.092 0.227 H7 C3 #14 C5 5 1 1 0 107.565 -2.984 0.003 -0.002 0.070 S4 C4 #15 C3 15 1 1 0 112.821 5.424 0.005 0.014 0.217 C3 C4 #15 S4 1 1 15 0 112.821 5.424 0.043 0.081 0.139 S4 C4 #15 H8 15 1 5 0 107.607 -2.002 0.005 -0.006 0.255 H8 C4 #15 S4 5 1 15 0 107.607 -2.002 0.003 0.000 0.018 S4 C4 #15 H9 15 1 5 0 108.360 -1.249 0.005 -0.004 0.255 H9 C4 #15 S4 5 1 15 0 108.360 -1.249 0.000 0.000 0.018 C3 C4 #15 H8 1 1 5 0 110.961 0.412 0.043 0.010 0.227 H8 C4 #15 C3 5 1 1 0 110.961 0.412 0.003 0.000 0.070 C3 C4 #15 H9 1 1 5 0 111.788 1.239 0.043 0.030 0.227 H9 C4 #15 C3 5 1 1 0 111.788 1.239 0.000 0.000 0.070 H8 C4 #15 H9 5 1 5 0 104.909 -3.927 0.003 -0.003 0.115 H9 C4 #15 H8 5 1 5 0 104.909 -3.927 0.000 0.000 0.115 S3 C5 #16 C3 15 1 1 0 121.270 13.873 0.014 0.106 0.217 C3 C5 #16 S3 1 1 15 0 121.270 13.873 0.054 0.263 0.139 S3 C5 #16 H10 15 1 5 0 107.801 -1.808 0.014 -0.016 0.255 H10 C5 #16 S3 5 1 15 0 107.801 -1.808 0.004 0.000 0.018 S3 C5 #16 H11 15 1 5 0 103.658 -5.951 0.014 -0.054 0.255 H11 C5 #16 S3 5 1 15 0 103.658 -5.951 0.003 -0.001 0.018 C3 C5 #16 H10 1 1 5 0 108.347 -2.202 0.054 -0.068 0.227 H10 C5 #16 C3 5 1 1 0 108.347 -2.202 0.004 -0.001 0.070 C3 C5 #16 H11 1 1 5 0 109.513 -1.036 0.054 -0.032 0.227 H11 C5 #16 C3 5 1 1 0 109.513 -1.036 0.003 0.000 0.070 H10 C5 #16 H11 5 1 5 0 105.101 -3.735 0.004 -0.004 0.115 H11 C5 #16 H10 5 1 5 0 105.101 -3.735 0.003 -0.003 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4887 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 S3 #3 C5 #16 C3 18 15 1 1 0 52.079 0.017 0.000 0.000 0.400 S1 S3 #3 C5 #16 H10 18 15 1 5 0 -73.496 0.048 0.000 0.000 0.400 S1 S3 #3 C5 #16 H11 18 15 1 5 0 175.428 0.006 0.000 0.000 0.400 S2 S4 #4 C4 #15 C3 18 15 1 1 0 93.654 0.238 0.000 0.000 0.400 S2 S4 #4 C4 #15 H8 18 15 1 5 0 -143.613 0.266 0.000 0.000 0.400 S2 S4 #4 C4 #15 H9 18 15 1 5 0 -30.675 0.193 0.000 0.000 0.400 S3 C5 #16 C3 #14 N1 15 1 1 34 0 23.427 0.201 0.000 0.000 0.300 S3 C5 #16 C3 #14 C4 15 1 1 1 0 146.432 0.154 -0.714 0.698 0.000 S3 C5 #16 C3 #14 H7 15 1 1 5 0 -92.196 0.111 1.142 -0.644 0.367 S4 C4 #15 C3 #14 N1 15 1 1 34 0 -147.303 0.171 0.000 0.000 0.300 S4 C4 #15 C3 #14 C5 15 1 1 1 0 87.162 0.322 -0.714 0.698 0.000 S4 C4 #15 C3 #14 H7 15 1 1 5 0 -31.684 1.047 1.142 -0.644 0.367 N1 C3 #14 C4 #15 H8 34 1 1 5 0 91.858 -0.042 0.692 -0.530 0.278 N1 C3 #14 C4 #15 H9 34 1 1 5 0 -24.876 0.742 0.692 -0.530 0.278 N1 C3 #14 C5 #16 H10 34 1 1 5 0 148.752 0.056 0.692 -0.530 0.278 N1 C3 #14 C5 #16 H11 34 1 1 5 0 -97.124 -0.029 0.692 -0.530 0.278 O1 S1 #1 S3 #3 C5 32 18 15 1 0 -78.800 0.036 0.000 0.000 0.160 O2 S1 #1 S3 #3 C5 32 18 15 1 0 39.047 0.044 0.000 0.000 0.160 O3 S1 #1 S3 #3 C5 32 18 15 1 0 161.480 0.035 0.000 0.000 0.160 O4 S2 #2 S4 #4 C4 32 18 15 1 0 -51.709 0.007 0.000 0.000 0.160 O5 S2 #2 S4 #4 C4 32 18 15 1 0 66.273 0.004 0.000 0.000 0.160 O6 S2 #2 S4 #4 C4 32 18 15 1 0 -172.678 0.006 0.000 0.000 0.160 C1 N1 #5 C2 #13 H4 1 34 1 5 0 -58.546 0.000 0.000 0.000 0.247 C1 N1 #5 C2 #13 H5 1 34 1 5 0 61.253 0.000 0.000 0.000 0.247 C1 N1 #5 C2 #13 H6 1 34 1 5 0 -179.304 0.000 0.000 0.000 0.247 C1 N1 #5 C3 #14 C4 1 34 1 1 0 78.382 0.054 0.000 0.000 0.250 C1 N1 #5 C3 #14 C5 1 34 1 1 0 -158.850 0.069 0.000 0.000 0.250 C1 N1 #5 C3 #14 H7 1 34 1 5 0 -41.575 0.053 0.000 0.000 0.247 C2 N1 #5 C1 #12 H1 1 34 1 5 0 -54.705 0.005 0.000 0.000 0.247 C2 N1 #5 C1 #12 H2 1 34 1 5 0 64.411 0.003 0.000 0.000 0.247 C2 N1 #5 C1 #12 H3 1 34 1 5 0 -172.683 0.009 0.000 0.000 0.247 C2 N1 #5 C3 #14 C4 1 34 1 1 0 -54.862 0.004 0.000 0.000 0.250 C2 N1 #5 C3 #14 C5 1 34 1 1 0 67.906 0.011 0.000 0.000 0.250 C2 N1 #5 C3 #14 H7 1 34 1 5 0 -174.818 0.005 0.000 0.000 0.247 C3 N1 #5 C1 #12 H1 1 34 1 5 0 169.754 0.017 0.000 0.000 0.247 C3 N1 #5 C1 #12 H2 1 34 1 5 0 -71.130 0.020 0.000 0.000 0.247 C3 N1 #5 C1 #12 H3 1 34 1 5 0 51.776 0.011 0.000 0.000 0.247 C3 N1 #5 C2 #13 H4 1 34 1 5 0 74.150 0.032 0.000 0.000 0.247 C3 N1 #5 C2 #13 H5 1 34 1 5 0 -166.050 0.032 0.000 0.000 0.247 C3 N1 #5 C2 #13 H6 1 34 1 5 0 -46.607 0.029 0.000 0.000 0.247 C4 C3 #14 N1 #5 H12 1 1 34 36 0 -173.742 0.005 0.000 0.000 0.187 C4 C3 #14 C5 #16 H10 1 1 1 5 0 -88.243 -0.180 0.639 -0.630 0.264 C4 C3 #14 C5 #16 H11 1 1 1 5 0 25.882 0.647 0.639 -0.630 0.264 C5 C3 #14 N1 #5 H12 1 1 34 36 0 -50.974 0.010 0.000 0.000 0.187 C5 C3 #14 C4 #15 H8 1 1 1 5 0 -33.677 0.498 0.639 -0.630 0.264 C5 C3 #14 C4 #15 H9 1 1 1 5 0 -150.411 0.017 0.639 -0.630 0.264 H1 C1 #12 N1 #5 H12 5 1 34 36 0 58.753 0.000 0.000 0.000 0.259 H2 C1 #12 N1 #5 H12 5 1 34 36 0 177.869 0.001 0.000 0.000 0.259 H3 C1 #12 N1 #5 H12 5 1 34 36 0 -59.225 0.000 0.000 0.000 0.259 H4 C2 #13 N1 #5 H12 5 1 34 36 0 -167.903 0.025 0.000 0.000 0.259 H5 C2 #13 N1 #5 H12 5 1 34 36 0 -48.104 0.024 0.000 0.000 0.259 H6 C2 #13 N1 #5 H12 5 1 34 36 0 71.339 0.022 0.000 0.000 0.259 H7 C3 #14 N1 #5 H12 5 1 34 36 0 66.301 0.007 0.000 0.000 0.259 H7 C3 #14 C4 #15 H8 5 1 1 5 0 -152.523 -0.143 0.284 -1.386 0.314 H7 C3 #14 C4 #15 H9 5 1 1 5 0 90.743 -1.083 0.284 -1.386 0.314 H7 C3 #14 C5 #16 H10 5 1 1 5 0 33.129 -0.022 0.284 -1.386 0.314 H7 C3 #14 C5 #16 H11 5 1 1 5 0 147.254 -0.203 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 3.6117 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -179.828 20.838 56.548 -35.710 -204.278 3.612 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S4 #4 S3 #3 5.323 -0.126 0.020 -0.146 7.485 4.369 0.268 N1 #5 S1 #1 3.402 0.130 0.856 -0.726 -144.650 3.945 0.138 N1 #5 S2 #2 4.513 -0.091 0.024 -0.114 -109.430 3.945 0.138 N1 #5 S3 #3 3.191 1.502 2.958 -1.456 25.647 4.162 0.130 N1 #5 S4 #4 4.075 -0.128 0.170 -0.299 20.149 4.162 0.130 O1 #6 N1 #5 2.558 3.500 5.251 -1.750 99.716 3.767 0.072 O2 #7 N1 #5 3.768 -0.072 0.072 -0.144 68.120 3.767 0.072 O4 #9 N1 #5 3.684 -0.071 0.096 -0.167 69.657 3.767 0.072 C1 #12 S1 #1 4.220 -0.119 0.061 -0.180 61.332 3.968 0.135 C1 #12 S2 #2 4.115 -0.128 0.084 -0.212 62.883 3.968 0.135 C1 #12 S3 #3 4.554 -0.104 0.042 -0.146 -12.624 4.180 0.128 C1 #12 S4 #4 4.419 -0.116 0.062 -0.178 -13.007 4.180 0.128 C1 #12 O1 #6 3.122 0.242 0.733 -0.491 -43.005 3.795 0.069 C1 #12 O4 #9 3.011 0.472 1.091 -0.620 -44.564 3.795 0.069 C1 #12 O5 #10 4.375 -0.043 0.011 -0.054 -30.829 3.795 0.069 C2 #13 S1 #1 4.308 -0.111 0.046 -0.157 60.099 3.968 0.135 C2 #13 S3 #3 3.574 0.166 0.875 -0.710 -16.039 4.180 0.128 C2 #13 S4 #4 4.820 -0.081 0.020 -0.100 -11.935 4.180 0.128 C2 #13 O1 #6 3.435 -0.025 0.240 -0.264 -39.143 3.795 0.069 C3 #14 S1 #1 3.462 0.072 0.726 -0.655 55.935 3.968 0.135 C3 #14 S2 #2 3.755 -0.116 0.270 -0.386 51.618 3.968 0.135 C3 #14 O1 #6 3.229 0.104 0.499 -0.395 -41.599 3.795 0.069 C3 #14 O2 #7 3.320 0.030 0.360 -0.329 -40.472 3.795 0.069 C3 #14 O4 #9 3.206 0.129 0.542 -0.414 -41.899 3.795 0.069 C3 #14 O5 #10 4.326 -0.046 0.012 -0.058 -31.170 3.795 0.069 C4 #15 S3 #3 4.178 -0.128 0.129 -0.257 -4.714 4.180 0.128 C4 #15 O4 #9 3.016 0.458 1.071 -0.613 -15.257 3.795 0.069 C4 #15 O5 #10 3.200 0.135 0.554 -0.419 -14.394 3.795 0.069 C4 #15 O6 #11 4.182 -0.053 0.019 -0.073 -11.053 3.795 0.069 C4 #15 C1 #12 3.182 0.337 0.878 -0.541 8.915 3.938 0.068 C4 #15 C2 #13 3.033 0.733 1.470 -0.737 9.347 3.938 0.068 C5 #16 S4 #4 3.517 0.265 1.053 -0.787 -5.588 4.180 0.128 C5 #16 O1 #6 3.393 -0.009 0.278 -0.286 -13.585 3.795 0.069 C5 #16 O2 #7 2.986 0.539 1.193 -0.654 -15.408 3.795 0.069 C5 #16 O3 #8 4.216 -0.052 0.018 -0.069 -10.967 3.795 0.069 C5 #16 C1 #12 3.898 -0.068 0.077 -0.145 7.299 3.938 0.068 C5 #16 C2 #13 3.245 0.229 0.706 -0.477 8.744 3.938 0.068 H1 #17 O1 #6 3.143 -0.026 0.082 -0.108 0.000 3.368 0.034 H1 #17 C2 #13 2.675 0.492 0.876 -0.384 0.000 3.599 0.028 H1 #17 C3 #14 3.443 -0.026 0.049 -0.075 0.000 3.599 0.028 H2 #18 S2 #2 3.498 -0.051 0.091 -0.141 0.000 3.643 0.054 H2 #18 S4 #4 4.076 -0.042 0.028 -0.070 0.000 3.929 0.044 H2 #18 O4 #9 2.617 0.327 0.681 -0.354 0.000 3.368 0.034 H2 #18 O5 #10 3.477 -0.033 0.023 -0.056 0.000 3.368 0.034 H2 #18 C2 #13 2.774 0.300 0.603 -0.304 0.000 3.599 0.028 H2 #18 C3 #14 2.843 0.206 0.464 -0.259 0.000 3.599 0.028 H2 #18 C4 #15 2.934 0.118 0.330 -0.212 0.000 3.599 0.028 H3 #19 S1 #1 3.959 -0.044 0.018 -0.063 0.000 3.643 0.054 H3 #19 S2 #2 3.950 -0.045 0.019 -0.064 0.000 3.643 0.054 H3 #19 S4 #4 4.402 -0.032 0.010 -0.042 0.000 3.929 0.044 H3 #19 O1 #6 3.010 -0.004 0.139 -0.143 0.000 3.368 0.034 H3 #19 O4 #9 2.620 0.322 0.673 -0.352 0.000 3.368 0.034 H3 #19 C2 #13 3.418 -0.025 0.054 -0.079 0.000 3.599 0.028 H3 #19 C3 #14 2.680 0.480 0.859 -0.379 0.000 3.599 0.028 H3 #19 C4 #15 3.530 -0.028 0.036 -0.064 0.000 3.599 0.028 H4 #20 C1 #12 2.722 0.392 0.735 -0.343 0.000 3.599 0.028 H4 #20 C3 #14 2.946 0.109 0.315 -0.206 0.000 3.599 0.028 H4 #20 C4 #15 2.826 0.227 0.496 -0.269 0.000 3.599 0.028 H4 #20 C5 #16 3.818 -0.025 0.013 -0.038 0.000 3.599 0.028 H4 #20 H1 #17 2.992 -0.021 0.020 -0.041 0.000 2.970 0.022 H4 #20 H2 #18 2.550 0.024 0.140 -0.116 0.000 2.970 0.022 H5 #21 S3 #3 4.041 -0.043 0.031 -0.074 0.000 3.929 0.044 H5 #21 O1 #6 3.383 -0.034 0.033 -0.067 0.000 3.368 0.034 H5 #21 C1 #12 2.728 0.380 0.718 -0.338 0.000 3.599 0.028 H5 #21 C3 #14 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H5 #21 H1 #17 2.447 0.073 0.225 -0.152 0.000 2.970 0.022 H5 #21 H2 #18 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022 H6 #22 S3 #3 2.986 0.579 1.106 -0.526 0.000 3.929 0.044 H6 #22 O1 #6 3.645 -0.029 0.012 -0.041 0.000 3.368 0.034 H6 #22 C1 #12 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028 H6 #22 C3 #14 2.746 0.346 0.670 -0.324 0.000 3.599 0.028 H6 #22 C4 #15 3.206 -0.001 0.118 -0.119 0.000 3.599 0.028 H6 #22 C5 #16 2.854 0.194 0.447 -0.253 0.000 3.599 0.028 H7 #23 S1 #1 3.334 -0.029 0.165 -0.193 0.000 3.643 0.054 H7 #23 S2 #2 3.438 -0.046 0.113 -0.158 0.000 3.643 0.054 H7 #23 S3 #3 3.418 0.028 0.248 -0.220 0.000 3.929 0.044 H7 #23 S4 #4 2.827 1.157 1.905 -0.748 0.000 3.929 0.044 H7 #23 O1 #6 3.185 -0.030 0.070 -0.099 0.000 3.368 0.034 H7 #23 O2 #7 2.816 0.084 0.304 -0.221 0.000 3.368 0.034 H7 #23 O4 #9 2.646 0.275 0.605 -0.329 0.000 3.368 0.034 H7 #23 C1 #12 2.550 0.868 1.388 -0.520 0.000 3.599 0.028 H7 #23 C2 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028 H7 #23 H2 #18 2.963 -0.022 0.022 -0.044 0.000 2.970 0.022 H7 #23 H3 #19 2.243 0.306 0.572 -0.266 0.000 2.970 0.022 H8 #24 S2 #2 3.859 -0.049 0.026 -0.074 0.000 3.643 0.054 H8 #24 S3 #3 4.147 -0.040 0.022 -0.062 0.000 3.929 0.044 H8 #24 N1 #5 3.047 0.038 0.203 -0.165 0.000 3.563 0.030 H8 #24 C2 #13 3.099 0.028 0.177 -0.149 0.000 3.599 0.028 H8 #24 C5 #16 2.598 0.703 1.165 -0.462 0.000 3.599 0.028 H8 #24 H4 #20 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022 H8 #24 H6 #22 2.956 -0.022 0.023 -0.044 0.000 2.970 0.022 H8 #24 H7 #23 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022 H9 #25 S2 #2 2.775 0.685 1.317 -0.632 0.000 3.643 0.054 H9 #25 N1 #5 2.564 0.771 1.269 -0.498 0.000 3.563 0.030 H9 #25 O4 #9 2.810 0.088 0.312 -0.224 0.000 3.368 0.034 H9 #25 O5 #10 2.597 0.365 0.737 -0.371 0.000 3.368 0.034 H9 #25 C1 #12 2.820 0.234 0.507 -0.273 0.000 3.599 0.028 H9 #25 C2 #13 2.876 0.170 0.411 -0.241 0.000 3.599 0.028 H9 #25 C5 #16 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028 H9 #25 H2 #18 2.243 0.306 0.572 -0.266 0.000 2.970 0.022 H9 #25 H4 #20 2.350 0.154 0.351 -0.197 0.000 2.970 0.022 H9 #25 H7 #23 2.769 -0.016 0.052 -0.068 0.000 2.970 0.022 H10 #26 S1 #1 3.279 -0.014 0.202 -0.215 0.000 3.643 0.054 H10 #26 S4 #4 3.392 0.040 0.272 -0.232 0.000 3.929 0.044 H10 #26 N1 #5 3.458 -0.029 0.043 -0.072 0.000 3.563 0.030 H10 #26 O2 #7 2.762 0.128 0.378 -0.250 0.000 3.368 0.034 H10 #26 C4 #15 2.997 0.075 0.260 -0.185 0.000 3.599 0.028 H10 #26 H7 #23 2.316 0.194 0.411 -0.216 0.000 2.970 0.022 H11 #27 S1 #1 3.996 -0.043 0.016 -0.059 0.000 3.643 0.054 H11 #27 S4 #4 3.564 -0.017 0.151 -0.168 0.000 3.929 0.044 H11 #27 N1 #5 3.148 0.005 0.138 -0.133 0.000 3.563 0.030 H11 #27 C2 #13 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028 H11 #27 C4 #15 2.537 0.918 1.455 -0.537 0.000 3.599 0.028 H11 #27 H6 #22 2.733 -0.013 0.061 -0.074 0.000 2.970 0.022 H11 #27 H7 #23 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022 H11 #27 H8 #24 2.129 0.586 0.958 -0.371 0.000 2.970 0.022 H12 #28 S1 #1 2.502 0.896 1.686 -0.790 91.819 3.305 0.065 H12 #28 S3 #3 2.708 -0.029 0.044 -0.073 -18.852 2.793 0.030 H12 #28 O1 #6 1.522 2.402 3.294 -0.891 -77.647 2.494 0.019 H12 #28 C4 #15 3.397 -0.031 0.021 -0.052 7.479 3.276 0.033 H12 #28 C5 #16 2.687 0.123 0.363 -0.240 9.418 3.276 0.033 H12 #28 H1 #17 2.268 0.095 0.259 -0.163 0.000 2.792 0.021 H12 #28 H2 #18 2.912 -0.020 0.012 -0.032 0.000 2.792 0.021 H12 #28 H3 #19 2.288 0.080 0.235 -0.154 0.000 2.792 0.021 H12 #28 H4 #20 2.950 -0.019 0.010 -0.029 0.000 2.792 0.021 H12 #28 H5 #21 2.285 0.082 0.238 -0.155 0.000 2.792 0.021 H12 #28 H6 #22 2.456 0.006 0.103 -0.097 0.000 2.792 0.021 H12 #28 H7 #23 2.377 0.031 0.152 -0.120 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-CARBAMOYL-1,2-THIAZETIDINE-1,1-DIOXIDE 981051411 New Structure Name/Conformational Index: DOSNOO RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NSO2 S2 #2 SO2N C3 #3 CR4R H31 #4 HC H32 #5 HC C4 #6 CR4R H41 #7 HC H42 #8 HC C5 #9 CONN O6 #10 O=CN N7 #11 NC=O H71 #12 HNCO H72 #13 HNCO O8 #14 O2S O9 #15 O2S OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 43 S2 #2 18 C3 #3 20 H31 #4 5 H32 #5 5 C4 #6 20 H41 #7 5 H42 #8 5 C5 #9 3 O6 #10 7 N7 #11 10 H71 #12 28 H72 #13 28 O8 #14 32 O9 #15 32 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 S2 #2 0.000 C3 #3 0.000 H31 #4 0.000 H32 #5 0.000 C4 #6 0.000 H41 #7 0.000 H42 #8 0.000 C5 #9 0.000 O6 #10 0.000 N7 #11 0.000 H71 #12 0.000 H72 #13 0.000 O8 #14 0.000 O9 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.681 S2 #2 1.339 C3 #3 0.099 H31 #4 0.000 H32 #5 0.000 C4 #6 0.307 H41 #7 0.000 H42 #8 0.000 C5 #9 0.866 O6 #10 -0.570 N7 #11 -0.800 H71 #12 0.370 H72 #13 0.370 O8 #14 -0.650 O9 #15 -0.650 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -156.15560 Bond Stretching 0.89259 Angle Bending 4.54692 Out-of-Plane Bending -1.18619 Stretch-Bend -0.36868 Bond Torsion Rotatable Bonds 7.81341 Ring Bonds 4.97132 Total Torsion 12.78473 Nonbonded vdW Repulsion 12.74022 vdW Attraction -9.06217 Net vdW 3.67805 Electrostatic -176.50303 RMS gradient = 4.36E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 S2 #2 43 18 0 1.673 1.710 -0.037 0.341 3.301 N1 #1 C4 #6 43 20 0 1.486 1.487 -0.001 0.000 3.737 N1 #1 C5 #9 43 3 0 1.391 1.420 -0.029 0.323 4.928 S2 #2 C3 #3 18 20 0 1.777 1.780 -0.003 0.002 3.172 S2 #2 O8 #14 18 32 0 1.443 1.450 -0.007 0.038 10.748 S2 #2 O9 #15 18 32 0 1.443 1.450 -0.007 0.041 10.748 C3 #3 H31 #4 20 5 0 1.092 1.093 -0.001 0.000 4.852 C3 #3 H32 #5 20 5 0 1.094 1.093 0.001 0.000 4.852 C3 #3 C4 #6 20 20 0 1.540 1.526 0.014 0.052 3.663 C4 #6 H41 #7 20 5 0 1.097 1.093 0.004 0.005 4.852 C4 #6 H42 #8 20 5 0 1.094 1.093 0.001 0.000 4.852 C5 #9 O6 #10 3 7 0 1.220 1.222 -0.002 0.004 12.950 C5 #9 N7 #11 3 10 0 1.358 1.369 -0.011 0.054 5.829 N7 #11 H71 #12 10 28 0 1.008 1.015 -0.007 0.027 6.663 N7 #11 H72 #13 10 28 0 1.011 1.015 -0.004 0.006 6.663 TOTAL BOND STRAIN ENERGY = 0.8926 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 N1 #1 C4 18 43 20 4 93.046 92.867 0.179 0.001 1.451 S2 N1 #1 C5 18 43 3 0 123.624 121.488 2.136 0.100 1.011 C4 N1 #1 C5 20 43 3 0 120.659 113.913 6.746 1.001 1.053 N1 S2 #2 C3 43 18 20 4 78.081 80.297 -2.216 0.200 1.831 N1 S2 #2 O8 43 18 32 0 112.076 108.548 3.528 0.417 1.569 N1 S2 #2 O9 43 18 32 0 110.820 108.548 2.272 0.175 1.569 C3 S2 #2 O8 20 18 32 0 110.072 109.292 0.780 0.018 1.383 C3 S2 #2 O9 20 18 32 0 111.012 109.292 1.720 0.089 1.383 O8 S2 #2 O9 32 18 32 0 125.045 120.924 4.121 0.567 1.569 S2 C3 #3 H31 18 20 5 0 114.098 111.570 2.528 0.083 0.605 S2 C3 #3 H32 18 20 5 0 112.532 111.570 0.962 0.012 0.605 S2 C3 #3 C4 18 20 20 4 87.329 90.185 -2.856 0.247 1.355 H31 C3 #3 H32 5 20 5 0 110.396 109.107 1.289 0.016 0.439 H31 C3 #3 C4 5 20 20 0 115.665 113.940 1.725 0.036 0.564 H32 C3 #3 C4 5 20 20 0 115.166 113.940 1.226 0.018 0.564 N1 C4 #6 C3 43 20 20 4 91.847 92.879 -1.032 0.030 1.290 N1 C4 #6 H41 43 20 5 0 113.040 111.686 1.354 0.026 0.655 N1 C4 #6 H42 43 20 5 0 113.469 111.686 1.783 0.045 0.655 C3 C4 #6 H41 20 20 5 0 114.098 113.940 0.158 0.000 0.564 C3 C4 #6 H42 20 20 5 0 114.628 113.940 0.688 0.006 0.564 H41 C4 #6 H42 5 20 5 0 109.037 109.107 -0.070 0.000 0.439 N1 C5 #9 O6 43 3 7 0 124.731 124.549 0.182 0.001 1.163 N1 C5 #9 N7 43 3 10 0 114.255 115.929 -1.674 0.071 1.144 O6 C5 #9 N7 7 3 10 0 120.911 127.152 -6.241 0.808 0.907 C5 N7 #11 H71 3 10 28 0 117.931 120.277 -2.346 0.071 0.575 C5 N7 #11 H72 3 10 28 0 114.260 120.277 -6.017 0.476 0.575 H71 N7 #11 H72 28 10 28 0 117.461 115.630 1.831 0.032 0.435 TOTAL ANGLE STRAIN ENERGY = 4.5469 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 N1 #1 C4 18 43 20 4 93.046 0.179 -0.037 -0.008 0.500 C4 N1 #1 S2 20 43 18 4 93.046 0.179 -0.001 0.000 0.300 S2 N1 #1 C5 18 43 3 0 123.624 2.136 -0.037 -0.098 0.500 C5 N1 #1 S2 3 43 18 0 123.624 2.136 -0.029 -0.047 0.300 C4 N1 #1 C5 20 43 3 0 120.659 6.746 -0.001 -0.003 0.300 C5 N1 #1 C4 3 43 20 0 120.659 6.746 -0.029 -0.149 0.300 N1 S2 #2 C3 43 18 20 4 78.081 -2.216 -0.037 0.061 0.300 C3 S2 #2 N1 20 18 43 4 78.081 -2.216 -0.003 0.005 0.300 N1 S2 #2 O8 43 18 32 0 112.076 3.528 -0.037 -0.091 0.281 O8 S2 #2 N1 32 18 43 0 112.076 3.528 -0.007 -0.024 0.384 N1 S2 #2 O9 43 18 32 0 110.820 2.272 -0.037 -0.059 0.281 O9 S2 #2 N1 32 18 43 0 110.820 2.272 -0.007 -0.016 0.384 C3 S2 #2 O8 20 18 32 0 110.072 0.780 -0.003 -0.002 0.300 O8 S2 #2 C3 32 18 20 0 110.072 0.780 -0.007 -0.004 0.300 C3 S2 #2 O9 20 18 32 0 111.012 1.720 -0.003 -0.004 0.300 O9 S2 #2 C3 32 18 20 0 111.012 1.720 -0.007 -0.009 0.300 O8 S2 #2 O9 32 18 32 0 125.045 4.121 -0.007 -0.029 0.404 O9 S2 #2 O8 32 18 32 0 125.045 4.121 -0.007 -0.030 0.404 S2 C3 #3 H31 18 20 5 0 114.098 2.528 -0.003 -0.007 0.350 H31 C3 #3 S2 5 20 18 0 114.098 2.528 -0.001 0.000 0.050 S2 C3 #3 H32 18 20 5 0 112.532 0.962 -0.003 -0.003 0.350 H32 C3 #3 S2 5 20 18 0 112.532 0.962 0.001 0.000 0.050 S2 C3 #3 C4 18 20 20 4 87.329 -2.856 -0.003 0.012 0.500 C4 C3 #3 S2 20 20 18 4 87.329 -2.856 0.014 -0.031 0.300 H31 C3 #3 H32 5 20 5 0 110.396 1.289 -0.001 -0.001 0.182 H32 C3 #3 H31 5 20 5 0 110.396 1.289 0.001 0.001 0.182 H31 C3 #3 C4 5 20 20 0 115.665 1.725 -0.001 0.000 0.101 C4 C3 #3 H31 20 20 5 0 115.665 1.725 0.014 0.005 0.079 H32 C3 #3 C4 5 20 20 0 115.166 1.226 0.001 0.000 0.101 C4 C3 #3 H32 20 20 5 0 115.166 1.226 0.014 0.003 0.079 N1 C4 #6 C3 43 20 20 4 91.847 -1.032 -0.001 0.000 0.300 C3 C4 #6 N1 20 20 43 4 91.847 -1.032 0.014 -0.011 0.300 N1 C4 #6 H41 43 20 5 0 113.040 1.354 -0.001 -0.001 0.300 H41 C4 #6 N1 5 20 43 0 113.040 1.354 0.004 0.001 0.100 N1 C4 #6 H42 43 20 5 0 113.469 1.783 -0.001 -0.001 0.300 H42 C4 #6 N1 5 20 43 0 113.469 1.783 0.001 0.000 0.100 C3 C4 #6 H41 20 20 5 0 114.098 0.158 0.014 0.000 0.079 H41 C4 #6 C3 5 20 20 0 114.098 0.158 0.004 0.000 0.101 C3 C4 #6 H42 20 20 5 0 114.628 0.688 0.014 0.002 0.079 H42 C4 #6 C3 5 20 20 0 114.628 0.688 0.001 0.000 0.101 H41 C4 #6 H42 5 20 5 0 109.037 -0.070 0.004 0.000 0.182 H42 C4 #6 H41 5 20 5 0 109.037 -0.070 0.001 0.000 0.182 N1 C5 #9 O6 43 3 7 0 124.731 0.182 -0.029 -0.004 0.300 O6 C5 #9 N1 7 3 43 0 124.731 0.182 -0.002 0.000 0.300 N1 C5 #9 N7 43 3 10 0 114.255 -1.674 -0.029 0.037 0.300 N7 C5 #9 N1 10 3 43 0 114.255 -1.674 -0.011 0.014 0.300 O6 C5 #9 N7 7 3 10 0 120.911 -6.241 -0.002 0.024 0.771 N7 C5 #9 O6 10 3 7 0 120.911 -6.241 -0.011 0.062 0.353 C5 N7 #11 H71 3 10 28 0 117.931 -2.346 -0.011 0.009 0.137 H71 N7 #11 C5 28 10 3 0 117.931 -2.346 -0.007 0.003 0.066 C5 N7 #11 H72 3 10 28 0 114.260 -6.017 -0.011 0.023 0.137 H72 N7 #11 C5 28 10 3 0 114.260 -6.017 -0.004 0.003 0.066 H71 N7 #11 H72 28 10 28 0 117.461 1.831 -0.007 -0.003 0.081 H72 N7 #11 H71 28 10 28 0 117.461 1.831 -0.004 -0.001 0.081 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3687 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 N1 C4 C5 #9 18 43 20 3 -39.327 0.000 0.000 S2 N1 C5 C4 #6 18 43 3 20 49.465 0.000 0.000 C4 N1 C5 S2 #2 20 43 3 18 -47.366 0.000 0.000 N1 C5 O6 N7 #11 43 3 7 10 -3.347 0.028 0.113 N1 C5 N7 O6 #10 43 3 10 7 3.017 0.023 0.113 O6 C5 N7 N1 #1 7 3 10 43 -3.206 0.025 0.113 C5 N7 H71 H72 #13 3 10 28 28 32.196 -0.432 -0.019 C5 N7 H72 H71 #12 3 10 28 28 -31.088 -0.403 -0.019 H71 N7 H72 C5 #9 28 10 28 3 32.042 -0.428 -0.019 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1862 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 S2 #2 C3 #3 H31 43 18 20 5 0 -138.540 0.088 0.000 0.000 0.112 N1 S2 #2 C3 #3 H32 43 18 20 5 0 94.669 0.070 0.000 0.000 0.112 N1 S2 #2 C3 #3 C4 43 18 20 20 4 -21.532 0.080 0.000 0.000 0.112 N1 C4 #6 C3 #3 S2 43 20 20 18 4 23.862 0.000 0.000 0.000 0.000 N1 C4 #6 C3 #3 H31 43 20 20 5 0 139.398 0.153 0.000 0.000 0.200 N1 C4 #6 C3 #3 H32 43 20 20 5 0 -89.837 0.099 0.000 0.000 0.200 N1 C5 #9 N7 #11 H71 43 3 10 28 0 -22.383 0.870 0.000 6.000 0.000 N1 C5 #9 N7 #11 H72 43 3 10 28 0 -166.620 0.321 0.000 6.000 0.000 S2 N1 #1 C4 #6 C3 18 43 20 20 4 -25.445 0.184 0.000 0.000 0.297 S2 N1 #1 C4 #6 H41 18 43 20 5 0 91.790 0.162 0.000 0.000 0.297 S2 N1 #1 C4 #6 H42 18 43 20 5 0 -143.385 0.199 0.000 0.000 0.297 S2 N1 #1 C5 #9 O6 18 43 3 7 0 15.216 -0.623 -0.880 5.091 -0.129 S2 N1 #1 C5 #9 N7 18 43 3 10 0 -168.456 0.180 0.000 4.500 0.000 S2 C3 #3 C4 #6 H41 18 20 20 5 0 -92.458 0.113 0.000 0.000 0.200 S2 C3 #3 C4 #6 H42 18 20 20 5 0 140.807 0.146 0.000 0.000 0.200 C3 S2 #2 N1 #1 C4 20 18 43 20 4 22.362 0.098 0.000 0.000 0.141 C3 S2 #2 N1 #1 C5 20 18 43 3 0 152.802 0.149 0.000 0.000 0.350 C3 C4 #6 N1 #1 C5 20 20 43 3 0 -157.991 0.088 0.000 0.000 0.297 H31 C3 #3 S2 #2 O8 5 20 18 32 0 -29.160 0.058 0.000 0.000 0.112 H31 C3 #3 S2 #2 O9 5 20 18 32 0 113.518 0.109 0.000 0.000 0.112 H31 C3 #3 C4 #6 H41 5 20 20 5 0 23.078 0.287 0.000 0.000 0.424 H31 C3 #3 C4 #6 H42 5 20 20 5 0 -103.658 0.351 0.000 0.000 0.424 H32 C3 #3 S2 #2 O8 5 20 18 32 0 -155.951 0.039 0.000 0.000 0.112 H32 C3 #3 S2 #2 O9 5 20 18 32 0 -13.273 0.099 0.000 0.000 0.112 H32 C3 #3 C4 #6 H41 5 20 20 5 0 153.843 0.170 0.000 0.000 0.424 H32 C3 #3 C4 #6 H42 5 20 20 5 0 27.107 0.244 0.000 0.000 0.424 C4 N1 #1 S2 #2 O8 20 43 18 32 0 -84.670 0.127 0.000 0.000 0.350 C4 N1 #1 S2 #2 O9 20 43 18 32 0 130.530 0.324 0.000 0.000 0.350 C4 N1 #1 C5 #9 O6 20 43 3 7 0 133.147 2.395 0.000 4.500 0.000 C4 N1 #1 C5 #9 N7 20 43 3 10 0 -50.525 2.681 0.000 4.500 0.000 C4 C3 #3 S2 #2 O8 20 20 18 32 0 87.847 0.050 0.000 0.000 0.112 C4 C3 #3 S2 #2 O9 20 20 18 32 0 -129.475 0.105 0.000 0.000 0.112 H41 C4 #6 N1 #1 C5 5 20 43 3 0 -40.756 0.069 0.000 0.000 0.297 H42 C4 #6 N1 #1 C5 5 20 43 3 0 84.069 0.103 0.000 0.000 0.297 C5 N1 #1 S2 #2 O8 3 43 18 32 0 45.770 0.685 0.653 0.254 0.000 C5 N1 #1 S2 #2 O9 3 43 18 32 0 -99.030 0.523 0.653 0.254 0.000 O6 C5 #9 N7 #11 H71 7 3 10 28 0 154.099 0.843 1.435 4.975 -0.454 O6 C5 #9 N7 #11 H72 7 3 10 28 0 9.863 1.146 1.435 4.975 -0.454 TOTAL TORSION STRAIN ENERGY = 12.7847 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -165.012 3.678 12.740 -9.062 -176.503 7.813 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H31 #4 N1 #1 3.106 0.017 0.162 -0.145 0.000 3.563 0.030 H32 #5 N1 #1 2.719 0.365 0.708 -0.342 0.000 3.563 0.030 H41 #7 S2 #2 2.817 0.553 1.128 -0.574 0.000 3.643 0.054 H41 #7 H31 #4 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H41 #7 H32 #5 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022 H42 #8 S2 #2 3.245 -0.002 0.228 -0.230 0.000 3.643 0.054 H42 #8 H31 #4 2.918 -0.021 0.027 -0.048 0.000 2.970 0.022 H42 #8 H32 #5 2.505 0.042 0.173 -0.131 0.000 2.970 0.022 C5 #9 C3 #3 3.501 0.010 0.313 -0.303 6.015 3.961 0.068 C5 #9 H41 #7 2.740 0.397 0.737 -0.341 0.000 3.633 0.027 C5 #9 H42 #8 3.019 0.078 0.261 -0.183 0.000 3.633 0.027 O6 #10 S2 #2 3.054 0.664 1.711 -1.048 -61.242 3.784 0.130 O6 #10 C3 #3 4.295 -0.043 0.011 -0.054 -4.313 3.747 0.067 O6 #10 C4 #6 3.533 -0.056 0.140 -0.195 -12.164 3.747 0.067 N7 #11 S2 #2 3.889 -0.138 0.166 -0.304 -67.736 3.945 0.138 N7 #11 C3 #3 4.250 -0.057 0.024 -0.081 -6.116 3.914 0.070 N7 #11 C4 #6 2.912 1.208 2.156 -0.948 -20.651 3.914 0.070 N7 #11 H41 #7 3.052 0.036 0.199 -0.163 0.000 3.563 0.030 N7 #11 H42 #8 2.985 0.069 0.257 -0.188 0.000 3.563 0.030 H71 #12 N1 #1 2.465 -0.015 0.034 -0.049 -24.960 2.602 0.017 H71 #12 C4 #6 2.794 0.047 0.233 -0.186 13.265 3.276 0.033 H71 #12 H42 #8 2.506 -0.004 0.081 -0.086 0.000 2.792 0.021 H72 #13 O6 #10 2.409 -0.019 0.023 -0.042 -21.358 2.443 0.019 O8 #14 H31 #4 2.803 0.093 0.321 -0.227 0.000 3.368 0.034 O8 #14 H32 #5 3.550 -0.031 0.017 -0.049 0.000 3.368 0.034 O8 #14 C4 #6 2.981 0.553 1.213 -0.660 -16.395 3.795 0.069 O8 #14 H41 #7 2.969 0.008 0.164 -0.157 0.000 3.368 0.034 O8 #14 C5 #9 3.144 0.241 0.727 -0.486 -43.908 3.823 0.068 O8 #14 O6 #10 3.141 0.015 0.357 -0.342 38.554 3.559 0.076 O8 #14 N7 #11 4.363 -0.044 0.011 -0.055 39.129 3.767 0.072 O9 #15 H31 #4 3.375 -0.034 0.034 -0.068 0.000 3.368 0.034 O9 #15 H32 #5 2.747 0.143 0.402 -0.259 0.000 3.368 0.034 O9 #15 C4 #6 3.429 -0.023 0.245 -0.268 -14.287 3.795 0.069 O9 #15 C5 #9 3.520 -0.042 0.192 -0.234 -39.283 3.823 0.068 O9 #15 O6 #10 3.707 -0.071 0.045 -0.116 32.746 3.559 0.076 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N-DITHIOFORMYLANILINE (AT -130 DEG.C) 981051411 New Structure Name/Conformational Index: DOTNIJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C N1 #2 NC=S C1 #3 C=SN C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB H1 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC C1C #12 C=SN C3C #13 CB C4C #14 CB S1C #15 S=C H1C #16 HC H3C #17 HC H4C #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 N1 #2 10 C1 #3 3 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 H1 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 C1C #12 3 C3C #13 37 C4C #14 37 S1C #15 16 H1C #16 5 H3C #17 5 H4C #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 C1C #12 0.000 C3C #13 0.000 C4C #14 0.000 S1C #15 0.000 H1C #16 0.000 H3C #17 0.000 H4C #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 N1 #2 -0.237 C1 #3 0.380 C2 #4 0.117 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 H1 #8 0.060 H3 #9 0.150 H4 #10 0.150 H5 #11 0.150 C1C #12 0.380 C3C #13 -0.150 C4C #14 -0.150 S1C #15 -0.380 H1C #16 0.060 H3C #17 0.150 H4C #18 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 40.54215 Bond Stretching 2.78759 Angle Bending 3.89438 Out-of-Plane Bending 0.07015 Stretch-Bend 0.93376 Bond Torsion Rotatable Bonds 16.06454 Ring Bonds 0.03425 Total Torsion 16.09879 Nonbonded vdW Repulsion 52.47859 vdW Attraction -25.02047 Net vdW 27.45812 Electrostatic -10.70063 RMS gradient = 2.26E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #3 16 3 0 1.675 1.665 0.010 0.035 4.735 N1 #2 C1 #3 10 3 0 1.401 1.369 0.032 0.404 5.829 N1 #2 C2 #4 10 37 0 1.435 1.395 0.040 0.575 5.482 N1 #2 C1C #12 10 3 0 1.401 1.369 0.032 0.407 5.829 C1 #3 H1 #8 3 5 0 1.104 1.101 0.003 0.003 4.650 C2 #4 C3 #5 37 37 0 1.402 1.374 0.028 0.308 5.573 C2 #4 C3C #13 37 37 0 1.403 1.374 0.029 0.309 5.573 C3 #5 C4 #6 37 37 0 1.397 1.374 0.023 0.208 5.573 C3 #5 H3 #9 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #6 C5 #7 37 37 0 1.393 1.374 0.019 0.136 5.573 C4 #6 H4 #10 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #7 H5 #11 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #7 C4C #14 37 37 0 1.393 1.374 0.019 0.137 5.573 C1C #12 S1C #15 3 16 0 1.675 1.665 0.010 0.035 4.735 C1C #12 H1C #16 3 5 0 1.104 1.101 0.003 0.003 4.650 C3C #13 C4C #14 37 37 0 1.397 1.374 0.023 0.208 5.573 C3C #13 H3C #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C4C #14 H4C #18 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 2.7876 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #2 C2 3 10 37 0 121.175 118.596 2.579 0.147 1.023 C1 N1 #2 C1C 3 10 3 0 117.649 120.274 -2.625 0.109 0.709 C2 N1 #2 C1C 37 10 3 0 121.176 118.596 2.580 0.147 1.023 S1 C1 #3 N1 16 3 10 0 130.161 123.150 7.011 1.030 1.005 S1 C1 #3 H1 16 3 5 0 118.156 124.405 -6.249 0.466 0.522 N1 C1 #3 H1 10 3 5 0 111.643 111.761 -0.118 0.000 0.874 N1 C2 #4 C3 10 37 37 0 120.648 117.918 2.730 0.164 1.025 N1 C2 #4 C3C 10 37 37 0 120.647 117.918 2.729 0.164 1.025 C3 C2 #4 C3C 37 37 37 0 118.705 119.977 -1.272 0.024 0.669 C2 C3 #5 C4 37 37 37 0 120.605 119.977 0.628 0.006 0.669 C2 C3 #5 H3 37 37 5 0 120.885 120.571 0.314 0.001 0.563 C4 C3 #5 H3 37 37 5 0 118.494 120.571 -2.077 0.054 0.563 C3 C4 #6 C5 37 37 37 0 120.094 119.977 0.117 0.000 0.669 C3 C4 #6 H4 37 37 5 0 119.911 120.571 -0.660 0.005 0.563 C5 C4 #6 H4 37 37 5 0 119.995 120.571 -0.576 0.004 0.563 C4 C5 #7 H5 37 37 5 0 120.049 120.571 -0.522 0.003 0.563 C4 C5 #7 C4C 37 37 37 0 119.900 119.977 -0.077 0.000 0.669 H5 C5 #7 C4C 5 37 37 0 120.051 120.571 -0.520 0.003 0.563 N1 C1C #12 S1C 10 3 16 0 130.157 123.150 7.007 1.029 1.005 N1 C1C #12 H1C 10 3 5 0 111.644 111.761 -0.117 0.000 0.874 S1C C1C #12 H1C 16 3 5 0 118.160 124.405 -6.245 0.466 0.522 C2 C3C #13 C4C 37 37 37 0 120.604 119.977 0.627 0.006 0.669 C2 C3C #13 H3C 37 37 5 0 120.886 120.571 0.315 0.001 0.563 C4C C3C #13 H3C 37 37 5 0 118.493 120.571 -2.078 0.054 0.563 C5 C4C #14 C3C 37 37 37 0 120.092 119.977 0.115 0.000 0.669 C5 C4C #14 H4C 37 37 5 0 119.997 120.571 -0.574 0.004 0.563 C3C C4C #14 H4C 37 37 5 0 119.911 120.571 -0.660 0.005 0.563 TOTAL ANGLE STRAIN ENERGY = 3.8944 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #2 C2 3 10 37 0 121.175 2.579 0.032 0.062 0.300 C2 N1 #2 C1 37 10 3 0 121.175 2.579 0.040 0.077 0.300 C1 N1 #2 C1C 3 10 3 0 117.649 -2.625 0.032 0.046 -0.219 C1C N1 #2 C1 3 10 3 0 117.649 -2.625 0.032 0.046 -0.219 C2 N1 #2 C1C 37 10 3 0 121.176 2.580 0.040 0.077 0.300 C1C N1 #2 C2 3 10 37 0 121.176 2.580 0.032 0.063 0.300 S1 C1 #3 N1 16 3 10 0 130.161 7.011 0.010 0.091 0.500 N1 C1 #3 S1 10 3 16 0 130.161 7.011 0.032 0.169 0.300 S1 C1 #3 H1 16 3 5 0 118.156 -6.249 0.010 -0.057 0.350 H1 C1 #3 S1 5 3 16 0 118.156 -6.249 0.003 -0.002 0.050 N1 C1 #3 H1 10 3 5 0 111.643 -0.118 0.032 -0.006 0.619 H1 C1 #3 N1 5 3 10 0 111.643 -0.118 0.003 0.000 0.169 N1 C2 #4 C3 10 37 37 0 120.648 2.730 0.040 0.082 0.300 C3 C2 #4 N1 37 37 10 0 120.648 2.730 0.028 0.059 0.300 N1 C2 #4 C3C 10 37 37 0 120.647 2.729 0.040 0.082 0.300 C3C C2 #4 N1 37 37 10 0 120.647 2.729 0.029 0.059 0.300 C3 C2 #4 C3C 37 37 37 0 118.705 -1.272 0.028 0.037 -0.411 C3C C2 #4 C3 37 37 37 0 118.705 -1.272 0.029 0.038 -0.411 C2 C3 #5 C4 37 37 37 0 120.605 0.628 0.028 -0.018 -0.411 C4 C3 #5 C2 37 37 37 0 120.605 0.628 0.023 -0.015 -0.411 C2 C3 #5 H3 37 37 5 0 120.885 0.314 0.028 0.006 0.250 H3 C3 #5 C2 5 37 37 0 120.885 0.314 0.003 0.001 0.279 C4 C3 #5 H3 37 37 5 0 118.494 -2.077 0.023 -0.030 0.250 H3 C3 #5 C4 5 37 37 0 118.494 -2.077 0.003 -0.004 0.279 C3 C4 #6 C5 37 37 37 0 120.094 0.117 0.023 -0.003 -0.411 C5 C4 #6 C3 37 37 37 0 120.094 0.117 0.019 -0.002 -0.411 C3 C4 #6 H4 37 37 5 0 119.911 -0.660 0.023 -0.010 0.250 H4 C4 #6 C3 5 37 37 0 119.911 -0.660 0.003 -0.001 0.279 C5 C4 #6 H4 37 37 5 0 119.995 -0.576 0.019 -0.007 0.250 H4 C4 #6 C5 5 37 37 0 119.995 -0.576 0.003 -0.001 0.279 C4 C5 #7 H5 37 37 5 0 120.049 -0.522 0.019 -0.006 0.250 H5 C5 #7 C4 5 37 37 0 120.049 -0.522 0.003 -0.001 0.279 C4 C5 #7 C4C 37 37 37 0 119.900 -0.077 0.019 0.001 -0.411 C4C C5 #7 C4 37 37 37 0 119.900 -0.077 0.019 0.001 -0.411 H5 C5 #7 C4C 5 37 37 0 120.051 -0.520 0.003 -0.001 0.279 C4C C5 #7 H5 37 37 5 0 120.051 -0.520 0.019 -0.006 0.250 N1 C1C #12 S1C 10 3 16 0 130.157 7.007 0.032 0.170 0.300 S1C C1C #12 N1 16 3 10 0 130.157 7.007 0.010 0.090 0.500 N1 C1C #12 H1C 10 3 5 0 111.644 -0.117 0.032 -0.006 0.619 H1C C1C #12 N1 5 3 10 0 111.644 -0.117 0.003 0.000 0.169 S1C C1C #12 H1C 16 3 5 0 118.160 -6.245 0.010 -0.056 0.350 H1C C1C #12 S1C 5 3 16 0 118.160 -6.245 0.003 -0.002 0.050 C2 C3C #13 C4C 37 37 37 0 120.604 0.627 0.029 -0.019 -0.411 C4C C3C #13 C2 37 37 37 0 120.604 0.627 0.023 -0.015 -0.411 C2 C3C #13 H3C 37 37 5 0 120.886 0.315 0.029 0.006 0.250 H3C C3C #13 C2 5 37 37 0 120.886 0.315 0.003 0.001 0.279 C4C C3C #13 H3C 37 37 5 0 118.493 -2.078 0.023 -0.030 0.250 H3C C3C #13 C4C 5 37 37 0 118.493 -2.078 0.003 -0.005 0.279 C5 C4C #14 C3C 37 37 37 0 120.092 0.115 0.019 -0.002 -0.411 C3C C4C #14 C5 37 37 37 0 120.092 0.115 0.023 -0.003 -0.411 C5 C4C #14 H4C 37 37 5 0 119.997 -0.574 0.019 -0.007 0.250 H4C C4C #14 C5 5 37 37 0 119.997 -0.574 0.003 -0.001 0.279 C3C C4C #14 H4C 37 37 5 0 119.911 -0.660 0.023 -0.010 0.250 H4C C4C #14 C3C 5 37 37 0 119.911 -0.660 0.003 -0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9338 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C1C #12 3 10 37 3 0.000 0.000 -0.020 C1 N1 C1C C2 #4 3 10 3 37 0.000 0.000 -0.020 C2 N1 C1C C1 #3 37 10 3 3 0.000 0.000 -0.020 S1 C1 N1 H1 #8 16 3 10 5 2.198 0.014 0.130 S1 C1 H1 N1 #2 16 3 5 10 -1.905 0.010 0.130 N1 C1 H1 S1 #1 10 3 5 16 1.807 0.009 0.130 N1 C2 C3 C3C #13 10 37 37 37 0.000 0.000 0.035 N1 C2 C3C C3 #5 10 37 37 37 0.000 0.000 0.035 C3 C2 C3C N1 #2 37 37 37 10 0.000 0.000 0.035 C2 C3 C4 H3 #9 37 37 37 5 1.283 0.001 0.015 C2 C3 H3 C4 #6 37 37 5 37 -1.287 0.001 0.015 C4 C3 H3 C2 #4 37 37 5 37 1.257 0.001 0.015 C3 C4 C5 H4 #10 37 37 37 5 0.153 0.000 0.015 C3 C4 H4 C5 #7 37 37 5 37 -0.152 0.000 0.015 C5 C4 H4 C3 #5 37 37 5 37 0.152 0.000 0.015 C4 C5 H5 C4C #14 37 37 5 37 0.000 0.000 0.015 C4 C5 C4C H5 #11 37 37 37 5 0.000 0.000 0.015 H5 C5 C4C C4 #6 5 37 37 37 0.000 0.000 0.015 N1 C1C S1C H1C #16 10 3 16 5 -2.200 0.014 0.130 N1 C1C H1C S1C #15 10 3 5 16 1.809 0.009 0.130 S1C C1C H1C N1 #2 16 3 5 10 -1.907 0.010 0.130 C2 C3C C4C H3C #17 37 37 37 5 1.281 0.001 0.015 C2 C3C H3C C4C #14 37 37 5 37 -1.284 0.001 0.015 C4C C3C H3C C2 #4 37 37 5 37 1.254 0.001 0.015 C5 C4C C3C H4C #18 37 37 37 5 -0.158 0.000 0.015 C5 C4C H4C C3C #13 37 37 5 37 0.158 0.000 0.015 C3C C4C H4C C5 #7 37 37 5 37 -0.158 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0701 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #3 N1 #2 C2 16 3 10 37 0 11.314 0.231 0.000 6.000 0.000 S1 C1 #3 N1 #2 C1C 16 3 10 3 0 -168.681 0.231 0.000 6.000 0.000 N1 C2 #4 C3 #5 C4 10 37 37 37 0 179.979 0.000 0.000 7.000 0.000 N1 C2 #4 C3 #5 H3 10 37 37 5 0 1.474 0.005 0.000 7.000 0.000 N1 C2 #4 C3C #13 C4C 10 37 37 37 0 179.982 0.000 0.000 7.000 0.000 N1 C2 #4 C3C #13 H3C 10 37 37 5 0 1.475 0.005 0.000 7.000 0.000 C1 N1 #2 C2 #4 C3 3 10 37 37 0 53.954 3.922 0.000 6.000 0.000 C1 N1 #2 C2 #4 C3C 3 10 37 37 0 -126.050 3.922 0.000 6.000 0.000 C1 N1 #2 C1C #12 S1C 3 10 3 16 0 -168.684 0.231 0.000 6.000 0.000 C1 N1 #2 C1C #12 H1C 3 10 3 5 0 8.949 -0.419 -0.751 5.348 0.209 C2 N1 #2 C1 #3 H1 37 10 3 5 0 -171.050 0.145 0.000 6.000 0.000 C2 N1 #2 C1C #12 S1C 37 10 3 16 0 11.320 0.231 0.000 6.000 0.000 C2 N1 #2 C1C #12 H1C 37 10 3 5 0 -171.047 0.145 0.000 6.000 0.000 C2 C3 #5 C4 #6 C5 37 37 37 37 0 0.039 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.785 0.000 0.000 7.000 0.000 C2 C3C #13 C4C #14 C5 37 37 37 37 0 0.038 0.000 0.000 7.000 0.000 C2 C3C #13 C4C #14 H4C 37 37 37 5 0 -179.780 0.000 0.000 7.000 0.000 C3 C2 #4 N1 #2 C1C 37 37 10 3 0 -126.051 3.922 0.000 6.000 0.000 C3 C2 #4 C3C #13 C4C 37 37 37 37 0 -0.021 0.000 0.000 7.000 0.000 C3 C2 #4 C3C #13 H3C 37 37 37 5 0 -178.529 0.005 0.000 7.000 0.000 C3 C4 #6 C5 #7 H5 37 37 37 5 0 179.982 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 C4C 37 37 37 37 0 -0.022 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 C3C 37 37 37 37 0 -0.017 0.000 0.000 7.000 0.000 C4 C5 #7 C4C #14 C3C 37 37 37 37 0 -0.016 0.000 0.000 7.000 0.000 C4 C5 #7 C4C #14 H4C 37 37 37 5 0 179.802 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 H3 37 37 37 5 0 178.579 0.004 0.000 7.000 0.000 C5 C4C #14 C3C #13 H3C 37 37 37 5 0 178.581 0.004 0.000 7.000 0.000 H1 C1 #3 N1 #2 C1C 5 3 10 3 0 8.954 -0.419 -0.751 5.348 0.209 H3 C3 #5 C2 #4 C3C 5 37 37 37 0 -178.522 0.005 0.000 7.000 0.000 H3 C3 #5 C4 #6 H4 5 37 37 5 0 -1.245 0.003 0.000 7.000 0.000 H4 C4 #6 C5 #7 H5 5 37 37 5 0 -0.195 0.000 0.000 7.000 0.000 H4 C4 #6 C5 #7 C4C 5 37 37 37 0 179.801 0.000 0.000 7.000 0.000 H5 C5 #7 C4C #14 C3C 5 37 37 37 0 179.980 0.000 0.000 7.000 0.000 H5 C5 #7 C4C #14 H4C 5 37 37 5 0 -0.203 0.000 0.000 7.000 0.000 C1C N1 #2 C2 #4 C3C 3 10 37 37 0 53.946 3.922 0.000 6.000 0.000 H3C C3C #13 C4C #14 H4C 5 37 37 5 0 -1.237 0.003 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 16.0988 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 32.822 27.458 52.479 -25.020 -10.701 16.065 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 S1 #1 3.234 3.023 5.062 -2.039 -3.372 4.459 0.128 C3 #5 S1 #1 3.366 1.825 3.404 -1.579 5.541 4.459 0.128 C3 #5 C1 #3 3.075 1.026 1.881 -0.856 -4.543 4.095 0.067 C4 #6 S1 #1 4.459 -0.128 0.128 -0.256 4.198 4.459 0.128 C4 #6 N1 #2 3.746 -0.044 0.184 -0.228 2.332 4.055 0.068 C4 #6 C1 #3 4.409 -0.057 0.026 -0.082 -4.245 4.095 0.067 C5 #7 S1 #1 5.253 -0.072 0.015 -0.087 3.569 4.459 0.128 C5 #7 N1 #2 4.244 -0.063 0.038 -0.101 2.749 4.055 0.068 C5 #7 C2 #4 2.810 3.760 5.550 -1.790 -1.528 4.193 0.068 H1 #8 C2 #4 3.399 -0.004 0.096 -0.100 0.507 3.793 0.025 H1 #8 C3 #5 4.048 -0.021 0.011 -0.032 -0.729 3.793 0.025 H3 #9 S1 #1 3.124 0.580 1.065 -0.485 -5.964 4.159 0.038 H3 #9 N1 #2 2.709 0.386 0.737 -0.351 -3.209 3.563 0.030 H3 #9 C1 #3 2.943 0.130 0.346 -0.215 6.323 3.633 0.027 H3 #9 C5 #7 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H4 #10 C2 #4 3.415 -0.006 0.091 -0.097 1.262 3.793 0.025 H4 #10 H3 #9 2.458 0.066 0.214 -0.147 2.234 2.970 0.022 H5 #11 C2 #4 3.897 -0.024 0.017 -0.041 1.477 3.793 0.025 H5 #11 C3 #5 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #11 H4 #10 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 C1C #12 S1 #1 4.013 -0.063 0.366 -0.429 -8.851 4.387 0.120 C1C #12 C3 #5 3.586 0.028 0.345 -0.318 -3.904 4.095 0.067 C1C #12 H1 #8 2.474 1.295 1.949 -0.654 2.250 3.633 0.027 C1C #12 H3 #9 3.830 -0.025 0.014 -0.039 4.878 3.633 0.027 C3C #13 S1 #1 4.269 -0.118 0.222 -0.339 4.382 4.459 0.128 C3C #13 C1 #3 3.586 0.028 0.345 -0.318 -3.904 4.095 0.067 C3C #13 C4 #6 2.788 4.059 5.941 -1.882 1.975 4.193 0.068 C3C #13 H3 #9 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025 C3C #13 H4 #10 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 C3C #13 H5 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 C3C #13 C1C #12 3.075 1.025 1.881 -0.855 -4.543 4.095 0.067 C4C #14 S1 #1 5.174 -0.078 0.018 -0.096 3.623 4.459 0.128 C4C #14 N1 #2 3.746 -0.044 0.184 -0.228 2.332 4.055 0.068 C4C #14 C3 #5 2.788 4.058 5.940 -1.882 1.975 4.193 0.068 C4C #14 H3 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 C4C #14 H4 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 C4C #14 C1C #12 4.409 -0.057 0.026 -0.082 -4.245 4.095 0.067 S1C #15 S1 #1 5.569 -0.141 0.026 -0.167 8.534 4.666 0.268 S1C #15 C1 #3 4.013 -0.063 0.367 -0.429 -8.852 4.387 0.120 S1C #15 C2 #4 3.234 3.023 5.062 -2.039 -3.372 4.459 0.128 S1C #15 C3 #5 4.269 -0.118 0.222 -0.339 4.382 4.459 0.128 S1C #15 C4 #6 5.174 -0.078 0.018 -0.096 3.624 4.459 0.128 S1C #15 C5 #7 5.253 -0.072 0.015 -0.087 3.569 4.459 0.128 S1C #15 H1 #8 4.117 -0.038 0.043 -0.081 -1.817 4.159 0.038 S1C #15 C3C #13 3.366 1.825 3.404 -1.579 5.541 4.459 0.128 S1C #15 C4C #14 4.459 -0.128 0.128 -0.256 4.198 4.459 0.128 H1C #16 S1 #1 4.117 -0.038 0.043 -0.081 -1.817 4.159 0.038 H1C #16 C1 #3 2.474 1.295 1.949 -0.654 2.250 3.633 0.027 H1C #16 C2 #4 3.400 -0.004 0.096 -0.100 0.507 3.793 0.025 H1C #16 H1 #8 2.070 0.801 1.245 -0.444 0.564 2.970 0.022 H1C #16 C3C #13 4.048 -0.021 0.011 -0.032 -0.729 3.793 0.025 H3C #17 N1 #2 2.709 0.386 0.736 -0.351 -3.209 3.563 0.030 H3C #17 C1 #3 3.830 -0.025 0.014 -0.039 4.878 3.633 0.027 H3C #17 C3 #5 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025 H3C #17 C4 #6 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H3C #17 C5 #7 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H3C #17 C1C #12 2.943 0.130 0.346 -0.215 6.323 3.633 0.027 H3C #17 S1C #15 3.124 0.581 1.066 -0.485 -5.964 4.159 0.038 H4C #18 C2 #4 3.415 -0.006 0.091 -0.097 1.261 3.793 0.025 H4C #18 C3 #5 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H4C #18 C4 #6 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H4C #18 H5 #11 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H4C #18 H3C #17 2.458 0.066 0.214 -0.147 2.234 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-AMINO-2H,4H-1,2,6-THIADIAZIN-3-ONE-1,1-DIOXIDE 981051411 New Structure Name/Conformational Index: DOTVEN RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N N2 #2 NSO2 C3 #3 C=ON C4 #4 CR C5 #5 C=N N6 #6 N=C O11 #7 O2S O12 #8 O2S O7 #9 O=CN N8 #10 NC=N H1 #11 HNCN H3 #12 HC H4 #13 HNSO H5 #14 HNCN H2 #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 N2 #2 43 C3 #3 3 C4 #4 1 C5 #5 3 N6 #6 9 O11 #7 32 O12 #8 32 O7 #9 7 N8 #10 40 H1 #11 28 H3 #12 5 H4 #13 28 H5 #14 28 H2 #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N6 #6 0.000 O11 #7 0.000 O12 #8 0.000 O7 #9 0.000 N8 #10 0.000 H1 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H2 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.626 N2 #2 -0.794 C3 #3 0.745 C4 #4 0.122 C5 #5 0.439 N6 #6 -0.638 O11 #7 -0.650 O12 #8 -0.650 O7 #9 -0.570 N8 #10 -0.850 H1 #11 0.400 H3 #12 0.000 H4 #13 0.420 H5 #14 0.400 H2 #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -218.60039 Bond Stretching 1.78564 Angle Bending 5.15551 Out-of-Plane Bending -0.41657 Stretch-Bend 0.47243 Bond Torsion Rotatable Bonds 2.87762 Ring Bonds 7.95059 Total Torsion 10.82820 Nonbonded vdW Repulsion 16.55628 vdW Attraction -10.15263 Net vdW 6.40366 Electrostatic -242.82926 RMS gradient = 3.75E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N2 #2 18 43 0 1.648 1.710 -0.062 1.030 3.301 S1 #1 N6 #6 18 9 0 1.615 1.626 -0.011 0.042 4.465 S1 #1 O11 #7 18 32 0 1.446 1.450 -0.004 0.014 10.748 S1 #1 O12 #8 18 32 0 1.445 1.450 -0.005 0.022 10.748 N2 #2 C3 #3 43 3 0 1.389 1.420 -0.031 0.375 4.928 N2 #2 H4 #13 43 28 0 1.013 1.028 -0.015 0.102 6.265 C3 #3 C4 #4 3 1 0 1.502 1.492 0.010 0.027 4.190 C3 #3 O7 #9 3 7 0 1.223 1.222 0.001 0.001 12.950 C4 #4 C5 #5 1 3 0 1.514 1.492 0.022 0.137 4.190 C4 #4 H3 #12 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #4 H2 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #5 N6 #6 3 9 0 1.295 1.290 0.005 0.022 10.077 C5 #5 N8 #10 3 40 0 1.371 1.370 0.001 0.001 6.110 N8 #10 H1 #11 40 28 0 1.017 1.018 -0.001 0.001 6.576 N8 #10 H5 #14 40 28 0 1.014 1.018 -0.004 0.008 6.576 TOTAL BOND STRAIN ENERGY = 1.7856 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 S1 #1 N6 43 18 9 0 105.641 109.227 -3.586 0.382 1.323 N2 S1 #1 O11 43 18 32 0 105.746 108.548 -2.802 0.275 1.569 N2 S1 #1 O12 43 18 32 0 105.585 108.548 -2.963 0.308 1.569 N6 S1 #1 O11 9 18 32 0 108.732 109.945 -1.213 0.052 1.583 N6 S1 #1 O12 9 18 32 0 109.383 109.945 -0.562 0.011 1.583 O11 S1 #1 O12 32 18 32 0 120.683 120.924 -0.241 0.002 1.569 S1 N2 #2 C3 18 43 3 0 120.908 121.488 -0.580 0.007 1.011 S1 N2 #2 H4 18 43 28 0 117.067 116.881 0.186 0.000 0.628 C3 N2 #2 H4 3 43 28 0 120.914 117.464 3.450 0.159 0.626 N2 C3 #3 C4 43 3 1 0 116.487 113.731 2.756 0.171 1.046 N2 C3 #3 O7 43 3 7 0 120.424 124.549 -4.125 0.446 1.163 C4 C3 #3 O7 1 3 7 0 123.031 124.410 -1.379 0.039 0.938 C3 C4 #4 C5 3 1 3 0 113.521 111.746 1.775 0.066 0.974 C3 C4 #4 H3 3 1 5 0 108.444 108.385 0.059 0.000 0.650 C3 C4 #4 H2 3 1 5 0 108.575 108.385 0.190 0.001 0.650 C5 C4 #4 H3 3 1 5 0 109.484 108.385 1.099 0.017 0.650 C5 C4 #4 H2 3 1 5 0 108.397 108.385 0.012 0.000 0.650 H3 C4 #4 H2 5 1 5 0 108.298 108.836 -0.538 0.003 0.516 C4 C5 #5 N6 1 3 9 0 123.644 119.788 3.856 0.310 0.978 C4 C5 #5 N8 1 3 40 0 117.896 118.457 -0.561 0.007 0.979 N6 C5 #5 N8 9 3 40 0 118.441 128.078 -9.637 1.834 0.844 S1 N6 #6 C5 18 9 3 0 118.455 114.743 3.712 0.355 1.205 C5 N8 #10 H1 3 40 28 0 114.962 114.808 0.154 0.000 0.700 C5 N8 #10 H5 3 40 28 0 119.883 114.808 5.075 0.381 0.700 H1 N8 #10 H5 28 40 28 0 114.417 109.160 5.257 0.327 0.560 TOTAL ANGLE STRAIN ENERGY = 5.1555 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 S1 #1 N6 43 18 9 0 105.641 -3.586 -0.062 0.167 0.300 N6 S1 #1 N2 9 18 43 0 105.641 -3.586 -0.011 0.031 0.300 N2 S1 #1 O11 43 18 32 0 105.746 -2.802 -0.062 0.122 0.281 O11 S1 #1 N2 32 18 43 0 105.746 -2.802 -0.004 0.011 0.384 N2 S1 #1 O12 43 18 32 0 105.585 -2.963 -0.062 0.129 0.281 O12 S1 #1 N2 32 18 43 0 105.585 -2.963 -0.005 0.015 0.384 N6 S1 #1 O11 9 18 32 0 108.732 -1.213 -0.011 0.010 0.300 O11 S1 #1 N6 32 18 9 0 108.732 -1.213 -0.004 0.004 0.300 N6 S1 #1 O12 9 18 32 0 109.383 -0.562 -0.011 0.005 0.300 O12 S1 #1 N6 32 18 9 0 109.383 -0.562 -0.005 0.002 0.300 O11 S1 #1 O12 32 18 32 0 120.683 -0.241 -0.004 0.001 0.404 O12 S1 #1 O11 32 18 32 0 120.683 -0.241 -0.005 0.001 0.404 S1 N2 #2 C3 18 43 3 0 120.908 -0.580 -0.062 0.045 0.500 C3 N2 #2 S1 3 43 18 0 120.908 -0.580 -0.031 0.014 0.300 S1 N2 #2 H4 18 43 28 0 117.067 0.186 -0.062 -0.010 0.350 H4 N2 #2 S1 28 43 18 0 117.067 0.186 -0.015 0.000 0.050 C3 N2 #2 H4 3 43 28 0 120.914 3.450 -0.031 -0.082 0.300 H4 N2 #2 C3 28 43 3 0 120.914 3.450 -0.015 -0.013 0.100 N2 C3 #3 C4 43 3 1 0 116.487 2.756 -0.031 -0.065 0.300 C4 C3 #3 N2 1 3 43 0 116.487 2.756 0.010 0.020 0.300 N2 C3 #3 O7 43 3 7 0 120.424 -4.125 -0.031 0.098 0.300 O7 C3 #3 N2 7 3 43 0 120.424 -4.125 0.001 -0.003 0.300 C4 C3 #3 O7 1 3 7 0 123.031 -1.379 0.010 -0.005 0.154 O7 C3 #3 C4 7 3 1 0 123.031 -1.379 0.001 -0.003 0.856 C3 C4 #4 C5 3 1 3 0 113.521 1.775 0.010 0.013 0.300 C5 C4 #4 C3 3 1 3 0 113.521 1.775 0.022 0.029 0.300 C3 C4 #4 H3 3 1 5 0 108.444 0.059 0.010 0.000 0.157 H3 C4 #4 C3 5 1 3 0 108.444 0.059 0.002 0.000 0.115 C3 C4 #4 H2 3 1 5 0 108.575 0.190 0.010 0.001 0.157 H2 C4 #4 C3 5 1 3 0 108.575 0.190 0.002 0.000 0.115 C5 C4 #4 H3 3 1 5 0 109.484 1.099 0.022 0.009 0.157 H3 C4 #4 C5 5 1 3 0 109.484 1.099 0.002 0.001 0.115 C5 C4 #4 H2 3 1 5 0 108.397 0.012 0.022 0.000 0.157 H2 C4 #4 C5 5 1 3 0 108.397 0.012 0.002 0.000 0.115 H3 C4 #4 H2 5 1 5 0 108.298 -0.538 0.002 0.000 0.115 H2 C4 #4 H3 5 1 5 0 108.298 -0.538 0.002 0.000 0.115 C4 C5 #5 N6 1 3 9 0 123.644 3.856 0.022 0.063 0.300 N6 C5 #5 C4 9 3 1 0 123.644 3.856 0.005 0.016 0.300 C4 C5 #5 N8 1 3 40 0 117.896 -0.561 0.022 -0.009 0.300 N8 C5 #5 C4 40 3 1 0 117.896 -0.561 0.001 -0.001 0.300 N6 C5 #5 N8 9 3 40 0 118.441 -9.637 0.005 -0.090 0.680 N8 C5 #5 N6 40 3 9 0 118.441 -9.637 0.001 -0.009 0.260 S1 N6 #6 C5 18 9 3 0 118.455 3.712 -0.011 -0.053 0.500 C5 N6 #6 S1 3 9 18 0 118.455 3.712 0.005 0.015 0.300 C5 N8 #10 H1 3 40 28 0 114.962 0.154 0.001 0.000 0.228 H1 N8 #10 C5 28 40 3 0 114.962 0.154 -0.001 0.000 0.104 C5 N8 #10 H5 3 40 28 0 119.883 5.075 0.001 0.004 0.228 H5 N8 #10 C5 28 40 3 0 119.883 5.075 -0.004 -0.005 0.104 H1 N8 #10 H5 28 40 28 0 114.417 5.257 -0.001 -0.002 0.094 H5 N8 #10 H1 28 40 28 0 114.417 5.257 -0.004 -0.005 0.094 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4724 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N2 C3 H4 #13 18 43 3 28 10.619 0.000 0.000 S1 N2 H4 C3 #3 18 43 28 3 -10.228 0.000 0.000 C3 N2 H4 S1 #1 3 43 28 18 10.620 0.000 0.000 N2 C3 C4 O7 #9 43 3 1 7 2.321 0.015 0.129 N2 C3 O7 C4 #4 43 3 7 1 -2.409 0.016 0.129 C4 C3 O7 N2 #2 1 3 7 43 2.477 0.017 0.129 C4 C5 N6 N8 #10 1 3 9 40 1.447 0.006 0.130 C4 C5 N8 N6 #6 1 3 40 9 -1.363 0.005 0.130 N6 C5 N8 C4 #4 9 3 40 1 1.370 0.005 0.130 C5 N8 H1 H5 #14 3 40 28 28 -31.858 -0.156 -0.007 C5 N8 H5 H1 #11 3 40 28 28 33.497 -0.172 -0.007 H1 N8 H5 C5 #5 28 40 28 3 -31.703 -0.154 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4166 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N2 #2 C3 #3 C4 18 43 3 1 0 4.761 1.961 1.712 3.309 0.233 S1 N2 #2 C3 #3 O7 18 43 3 7 0 -172.548 0.077 -0.880 5.091 -0.129 S1 N6 #6 C5 #5 C4 18 9 3 1 0 0.142 0.000 0.000 16.000 0.000 S1 N6 #6 C5 #5 N8 18 9 3 40 0 178.497 0.011 0.000 16.000 0.000 N2 S1 #1 N6 #6 C5 43 18 9 3 0 34.372 0.000 0.000 0.000 0.000 N2 C3 #3 C4 #4 C5 43 3 1 3 0 32.727 0.246 0.000 0.400 0.300 N2 C3 #3 C4 #4 H3 43 3 1 5 0 154.639 0.325 0.000 1.027 0.360 N2 C3 #3 C4 #4 H2 43 3 1 5 0 -87.896 1.186 0.000 1.027 0.360 C3 N2 #2 S1 #1 N6 3 43 18 9 0 -37.373 0.109 0.000 0.000 0.350 C3 N2 #2 S1 #1 O11 3 43 18 32 0 77.804 0.638 0.653 0.254 0.000 C3 N2 #2 S1 #1 O12 3 43 18 32 0 -153.215 0.087 0.653 0.254 0.000 C3 C4 #4 C5 #5 N6 3 1 3 9 0 -37.431 0.241 0.000 0.400 0.300 C3 C4 #4 C5 #5 N8 3 1 3 40 0 144.206 0.332 0.000 0.400 0.300 C4 C3 #3 N2 #2 H4 1 3 43 28 0 172.357 0.037 -0.414 4.168 -0.875 C4 C5 #5 N8 #10 H1 1 3 40 28 0 -167.924 0.171 0.000 3.900 0.000 C4 C5 #5 N8 #10 H5 1 3 40 28 0 -25.424 0.719 0.000 3.900 0.000 C5 C4 #4 C3 #3 O7 3 1 3 7 0 -150.042 0.299 0.000 0.400 0.400 C5 N6 #6 S1 #1 O11 3 9 18 32 0 -78.738 0.000 0.000 0.000 0.000 C5 N6 #6 S1 #1 O12 3 9 18 32 0 147.592 0.000 0.000 0.000 0.000 N6 S1 #1 N2 #2 H4 9 18 43 28 0 154.570 0.134 0.000 0.000 0.350 N6 C5 #5 C4 #4 H3 9 3 1 5 0 -158.763 0.136 0.000 0.400 0.300 N6 C5 #5 C4 #4 H2 9 3 1 5 0 83.292 0.493 0.000 0.400 0.300 N6 C5 #5 N8 #10 H1 9 3 40 28 0 13.625 1.351 1.496 4.369 -0.417 N6 C5 #5 N8 #10 H5 9 3 40 28 0 156.126 0.637 1.496 4.369 -0.417 O11 S1 #1 N2 #2 H4 32 18 43 28 0 -90.252 0.605 0.528 0.342 0.000 O12 S1 #1 N2 #2 H4 32 18 43 28 0 38.728 0.604 0.528 0.342 0.000 O7 C3 #3 N2 #2 H4 7 3 43 28 0 -4.952 0.028 0.536 5.276 -0.556 O7 C3 #3 C4 #4 H3 7 3 1 5 0 -28.129 0.476 0.659 -1.407 0.308 O7 C3 #3 C4 #4 H2 7 3 1 5 0 89.336 -0.925 0.659 -1.407 0.308 N8 C5 #5 C4 #4 H3 40 3 1 5 0 22.874 0.265 0.000 0.400 0.300 N8 C5 #5 C4 #4 H2 40 3 1 5 0 -95.071 0.586 0.000 0.400 0.300 TOTAL TORSION STRAIN ENERGY = 10.8282 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -233.548 6.404 16.556 -10.153 -242.829 2.878 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 S1 #1 2.908 2.810 4.821 -2.011 16.703 3.968 0.135 C5 #5 N2 #2 2.827 1.856 3.043 -1.186 -30.181 3.938 0.070 N6 #6 C3 #3 2.952 0.925 1.752 -0.827 -39.449 3.892 0.069 O11 #7 C3 #3 3.200 0.162 0.596 -0.434 -37.128 3.823 0.068 O11 #7 C4 #4 3.260 0.075 0.446 -0.371 -7.956 3.795 0.069 O11 #7 C5 #5 3.136 0.254 0.749 -0.495 -22.308 3.823 0.068 O12 #8 C3 #3 3.725 -0.067 0.095 -0.162 -31.961 3.823 0.068 O12 #8 C4 #4 4.208 -0.052 0.018 -0.070 -6.184 3.795 0.069 O12 #8 C5 #5 3.623 -0.059 0.134 -0.194 -19.348 3.823 0.068 O7 #9 S1 #1 3.771 -0.130 0.136 -0.267 -60.418 3.784 0.130 O7 #9 C5 #5 3.624 -0.061 0.111 -0.172 -16.964 3.776 0.066 O7 #9 N6 #6 4.155 -0.048 0.013 -0.062 28.716 3.655 0.072 N8 #10 S1 #1 3.779 -0.128 0.239 -0.367 -89.902 3.945 0.138 N8 #10 N2 #2 4.156 -0.063 0.031 -0.094 53.307 3.890 0.072 N8 #10 C3 #3 3.696 -0.056 0.155 -0.211 -42.118 3.938 0.070 N8 #10 O11 #7 4.361 -0.044 0.011 -0.055 41.590 3.767 0.072 H1 #11 C4 #4 3.368 -0.032 0.023 -0.055 3.556 3.276 0.033 H1 #11 N6 #6 2.439 -0.016 0.033 -0.049 -25.532 2.561 0.018 H3 #12 S1 #1 3.944 -0.045 0.019 -0.064 0.000 3.643 0.054 H3 #12 N2 #2 3.323 -0.022 0.071 -0.094 0.000 3.563 0.030 H3 #12 N6 #6 3.324 -0.028 0.058 -0.086 0.000 3.489 0.031 H3 #12 O7 #9 2.564 0.313 0.670 -0.357 0.000 3.280 0.036 H3 #12 N8 #10 2.566 0.765 1.262 -0.496 0.000 3.563 0.030 H4 #13 C4 #4 3.395 -0.031 0.021 -0.052 3.704 3.276 0.033 H4 #13 O7 #9 2.537 -0.018 0.012 -0.030 -23.052 2.443 0.019 H5 #14 C4 #4 2.668 0.142 0.392 -0.251 4.471 3.276 0.033 H5 #14 H3 #12 2.321 0.059 0.199 -0.140 0.000 2.792 0.021 H2 #15 S1 #1 3.174 0.031 0.297 -0.266 0.000 3.643 0.054 H2 #15 N2 #2 2.937 0.100 0.308 -0.208 0.000 3.563 0.030 H2 #15 N6 #6 2.937 0.064 0.255 -0.191 0.000 3.489 0.031 H2 #15 O11 #7 3.015 -0.005 0.136 -0.142 0.000 3.368 0.034 H2 #15 O7 #9 2.905 0.004 0.163 -0.159 0.000 3.280 0.036 H2 #15 N8 #10 3.005 0.058 0.238 -0.180 0.000 3.563 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (-)-2,2-DICHLORO-1-(4-ETHOXYPHENYL)-1-CYCLOPROPANE-CARBOXYL 981051411 New Structure Name/Conformational Index: DOTWOY RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL C1 #3 CR3R C2 #4 CR3R C3 #5 CR3R C4 #6 COO C1_ #7 CB C2_ #8 CB C3_ #9 CB C4_ #10 CB C5_ #11 CB C6_ #12 CB C7_ #13 CR C8_ #14 CR O1 #15 O=CO O2 #16 OC=O O4_ #17 OC=C H2 #18 HOCO H31 #19 HC H32 #20 HC H2_ #21 HC H3_ #22 HC H5_ #23 HC H6_ #24 HC H71 #25 HC H72 #26 HC H81 #27 HC H82 #28 HC H83 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 C1 #3 22 C2 #4 22 C3 #5 22 C4 #6 3 C1_ #7 37 C2_ #8 37 C3_ #9 37 C4_ #10 37 C5_ #11 37 C6_ #12 37 C7_ #13 1 C8_ #14 1 O1 #15 7 O2 #16 6 O4_ #17 6 H2 #18 24 H31 #19 5 H32 #20 5 H2_ #21 5 H3_ #22 5 H5_ #23 5 H6_ #24 5 H71 #25 5 H72 #26 5 H81 #27 5 H82 #28 5 H83 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C1_ #7 0.000 C2_ #8 0.000 C3_ #9 0.000 C4_ #10 0.000 C5_ #11 0.000 C6_ #12 0.000 C7_ #13 0.000 C8_ #14 0.000 O1 #15 0.000 O2 #16 0.000 O4_ #17 0.000 H2 #18 0.000 H31 #19 0.000 H32 #20 0.000 H2_ #21 0.000 H3_ #22 0.000 H5_ #23 0.000 H6_ #24 0.000 H71 #25 0.000 H72 #26 0.000 H81 #27 0.000 H82 #28 0.000 H83 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.227 CL2 #2 -0.227 C1 #3 0.032 C2 #4 0.455 C3 #5 -0.200 C4 #6 0.720 C1_ #7 -0.032 C2_ #8 -0.150 C3_ #9 -0.150 C4_ #10 0.083 C5_ #11 -0.150 C6_ #12 -0.150 C7_ #13 0.280 C8_ #14 0.000 O1 #15 -0.570 O2 #16 -0.650 O4_ #17 -0.363 H2 #18 0.500 H31 #19 0.100 H32 #20 0.100 H2_ #21 0.150 H3_ #22 0.150 H5_ #23 0.150 H6_ #24 0.150 H71 #25 0.000 H72 #26 0.000 H81 #27 0.000 H82 #28 0.000 H83 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -2.76355 Bond Stretching 3.53170 Angle Bending 10.81247 Out-of-Plane Bending 0.01312 Stretch-Bend -1.38306 Bond Torsion Rotatable Bonds 0.54886 Ring Bonds 4.93128 Total Torsion 5.48014 Nonbonded vdW Repulsion 56.15866 vdW Attraction -32.00819 Net vdW 24.15048 Electrostatic -45.36841 RMS gradient = 3.70E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C2 #4 12 22 0 1.768 1.750 0.018 0.068 3.056 CL2 #2 C2 #4 12 22 0 1.768 1.750 0.018 0.070 3.056 C1 #3 C2 #4 22 22 0 1.526 1.499 0.027 0.202 3.969 C1 #3 C3 #5 22 22 0 1.531 1.499 0.032 0.278 3.969 C1 #3 C4 #6 22 3 0 1.489 1.465 0.024 0.187 4.593 C1 #3 C1_ #7 22 37 0 1.531 1.471 0.060 1.036 4.481 C2 #4 C3 #5 22 22 0 1.498 1.499 -0.001 0.000 3.969 C3 #5 H31 #19 22 5 0 1.084 1.082 0.002 0.001 5.191 C3 #5 H32 #20 22 5 0 1.085 1.082 0.003 0.003 5.191 C4 #6 O1 #15 3 7 0 1.220 1.222 -0.002 0.002 12.950 C4 #6 O2 #16 3 6 0 1.348 1.355 -0.007 0.018 5.801 C1_ #7 C2_ #8 37 37 0 1.406 1.374 0.032 0.393 5.573 C1_ #7 C6_ #12 37 37 0 1.405 1.374 0.031 0.357 5.573 C2_ #8 C3_ #9 37 37 0 1.401 1.374 0.027 0.280 5.573 C2_ #8 H2_ #21 37 5 0 1.090 1.084 0.006 0.012 5.306 C3_ #9 C4_ #10 37 37 0 1.392 1.374 0.018 0.122 5.573 C3_ #9 H3_ #22 37 5 0 1.085 1.084 0.001 0.000 5.306 C4_ #10 C5_ #11 37 37 0 1.394 1.374 0.020 0.155 5.573 C4_ #10 O4_ #17 37 6 0 1.367 1.376 -0.009 0.037 5.614 C5_ #11 C6_ #12 37 37 0 1.399 1.374 0.025 0.230 5.573 C5_ #11 H5_ #23 37 5 0 1.088 1.084 0.004 0.005 5.306 C6_ #12 H6_ #24 37 5 0 1.089 1.084 0.005 0.008 5.306 C7_ #13 C8_ #14 1 1 0 1.518 1.508 0.010 0.031 4.258 C7_ #13 O4_ #17 1 6 0 1.427 1.418 0.009 0.026 5.047 C7_ #13 H71 #25 1 5 0 1.096 1.093 0.003 0.004 4.766 C7_ #13 H72 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C8_ #14 H81 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C8_ #14 H82 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C8_ #14 H83 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 O2 #16 H2 #18 6 24 0 0.980 0.981 -0.001 0.000 7.403 TOTAL BOND STRAIN ENERGY = 3.5317 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #3 C3 22 22 22 3 58.670 60.000 -1.330 0.007 0.171 C2 C1 #3 C4 22 22 3 0 117.315 119.252 -1.937 0.072 0.861 C2 C1 #3 C1_ 22 22 37 0 121.086 120.135 0.951 0.017 0.847 C3 C1 #3 C4 22 22 3 0 116.857 119.252 -2.395 0.110 0.861 C3 C1 #3 C1_ 22 22 37 0 117.028 120.135 -3.107 0.183 0.847 C4 C1 #3 C1_ 3 22 37 0 114.521 120.464 -5.943 0.687 0.852 CL1 C2 #4 CL2 12 22 12 0 111.824 114.988 -3.164 0.239 1.067 CL1 C2 #4 C1 12 22 22 0 121.244 117.971 3.273 0.212 0.925 CL1 C2 #4 C3 12 22 22 0 116.284 117.971 -1.687 0.058 0.925 CL2 C2 #4 C1 12 22 22 0 120.736 117.971 2.765 0.152 0.925 CL2 C2 #4 C3 12 22 22 0 116.472 117.971 -1.499 0.046 0.925 C1 C2 #4 C3 22 22 22 3 60.827 60.000 0.827 0.003 0.171 C1 C3 #5 C2 22 22 22 3 60.503 60.000 0.503 0.001 0.171 C1 C3 #5 H31 22 22 5 0 119.163 117.875 1.288 0.021 0.583 C1 C3 #5 H32 22 22 5 0 118.038 117.875 0.163 0.000 0.583 C2 C3 #5 H31 22 22 5 0 118.018 117.875 0.143 0.000 0.583 C2 C3 #5 H32 22 22 5 0 118.691 117.875 0.816 0.008 0.583 H31 C3 #5 H32 5 22 5 0 112.995 114.938 -1.943 0.020 0.242 C1 C4 #6 O1 22 3 7 0 124.208 121.851 2.357 0.131 1.093 C1 C4 #6 O2 22 3 6 0 113.849 110.826 3.023 0.250 1.276 O1 C4 #6 O2 7 3 6 0 121.939 124.425 -2.486 0.159 1.155 C1 C1_ #7 C2_ 22 37 37 0 121.466 125.777 -4.311 0.338 0.805 C1 C1_ #7 C6_ 22 37 37 0 121.567 125.777 -4.210 0.322 0.805 C2_ C1_ #7 C6_ 37 37 37 0 116.929 119.977 -3.048 0.139 0.669 C1_ C2_ #8 C3_ 37 37 37 0 121.850 119.977 1.873 0.051 0.669 C1_ C2_ #8 H2_ 37 37 5 0 119.616 120.571 -0.955 0.011 0.563 C3_ C2_ #8 H2_ 37 37 5 0 118.535 120.571 -2.036 0.052 0.563 C2_ C3_ #9 C4_ 37 37 37 0 120.138 119.977 0.161 0.000 0.669 C2_ C3_ #9 H3_ 37 37 5 0 117.935 120.571 -2.636 0.087 0.563 C4_ C3_ #9 H3_ 37 37 5 0 121.926 120.571 1.355 0.022 0.563 C3_ C4_ #10 C5_ 37 37 37 0 118.971 119.977 -1.006 0.015 0.669 C3_ C4_ #10 O4_ 37 37 6 0 126.242 116.495 9.747 1.879 0.968 C5_ C4_ #10 O4_ 37 37 6 0 114.786 116.495 -1.709 0.063 0.968 C4_ C5_ #11 C6_ 37 37 37 0 120.725 119.977 0.748 0.008 0.669 C4_ C5_ #11 H5_ 37 37 5 0 119.632 120.571 -0.939 0.011 0.563 C6_ C5_ #11 H5_ 37 37 5 0 119.642 120.571 -0.929 0.011 0.563 C1_ C6_ #12 C5_ 37 37 37 0 121.371 119.977 1.394 0.028 0.669 C1_ C6_ #12 H6_ 37 37 5 0 120.061 120.571 -0.510 0.003 0.563 C5_ C6_ #12 H6_ 37 37 5 0 118.567 120.571 -2.004 0.050 0.563 C8_ C7_ #13 O4_ 1 1 6 0 107.961 108.133 -0.172 0.001 0.992 C8_ C7_ #13 H71 1 1 5 0 109.045 110.549 -1.504 0.032 0.636 C8_ C7_ #13 H72 1 1 5 0 109.041 110.549 -1.508 0.032 0.636 O4_ C7_ #13 H71 6 1 5 0 110.343 108.577 1.766 0.053 0.781 O4_ C7_ #13 H72 6 1 5 0 110.280 108.577 1.703 0.049 0.781 H71 C7_ #13 H72 5 1 5 0 110.122 108.836 1.286 0.019 0.516 C7_ C8_ #14 H81 1 1 5 0 110.891 110.549 0.342 0.002 0.636 C7_ C8_ #14 H82 1 1 5 0 110.608 110.549 0.059 0.000 0.636 C7_ C8_ #14 H83 1 1 5 0 110.615 110.549 0.066 0.000 0.636 H81 C8_ #14 H82 5 1 5 0 108.849 108.836 0.013 0.000 0.516 H81 C8_ #14 H83 5 1 5 0 108.850 108.836 0.014 0.000 0.516 H82 C8_ #14 H83 5 1 5 0 106.919 108.836 -1.917 0.042 0.516 C4 O2 #16 H2 3 6 24 0 104.160 111.948 -7.788 0.817 0.583 C4_ O4_ #17 C7_ 37 6 1 0 117.075 102.846 14.229 4.297 1.075 TOTAL ANGLE STRAIN ENERGY = 10.8125 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #3 C4 22 22 3 0 117.315 -1.937 0.027 -0.040 0.300 C4 C1 #3 C2 3 22 22 0 117.315 -1.937 0.024 -0.036 0.300 C2 C1 #3 C1_ 22 22 37 0 121.086 0.951 0.027 0.020 0.300 C1_ C1 #3 C2 37 22 22 0 121.086 0.951 0.060 0.043 0.300 C3 C1 #3 C4 22 22 3 0 116.857 -2.395 0.032 -0.058 0.300 C4 C1 #3 C3 3 22 22 0 116.857 -2.395 0.024 -0.044 0.300 C3 C1 #3 C1_ 22 22 37 0 117.028 -3.107 0.032 -0.075 0.300 C1_ C1 #3 C3 37 22 22 0 117.028 -3.107 0.060 -0.141 0.300 C4 C1 #3 C1_ 3 22 37 0 114.521 -5.943 0.024 -0.109 0.300 C1_ C1 #3 C4 37 22 3 0 114.521 -5.943 0.060 -0.269 0.300 CL1 C2 #4 CL2 12 22 12 0 111.824 -3.164 0.018 -0.071 0.500 CL2 C2 #4 CL1 12 22 12 0 111.824 -3.164 0.018 -0.072 0.500 CL1 C2 #4 C1 12 22 22 0 121.244 3.273 0.018 0.073 0.500 C1 C2 #4 CL1 22 22 12 0 121.244 3.273 0.027 0.067 0.300 CL1 C2 #4 C3 12 22 22 0 116.284 -1.687 0.018 -0.038 0.500 C3 C2 #4 CL1 22 22 12 0 116.284 -1.687 -0.001 0.001 0.300 CL2 C2 #4 C1 12 22 22 0 120.736 2.765 0.018 0.063 0.500 C1 C2 #4 CL2 22 22 12 0 120.736 2.765 0.027 0.057 0.300 CL2 C2 #4 C3 12 22 22 0 116.472 -1.499 0.018 -0.034 0.500 C3 C2 #4 CL2 22 22 12 0 116.472 -1.499 -0.001 0.001 0.300 C1 C3 #5 H31 22 22 5 0 119.163 1.288 0.032 0.011 0.108 H31 C3 #5 C1 5 22 22 0 119.163 1.288 0.002 0.001 0.181 C1 C3 #5 H32 22 22 5 0 118.038 0.163 0.032 0.001 0.108 H32 C3 #5 C1 5 22 22 0 118.038 0.163 0.003 0.000 0.181 C2 C3 #5 H31 22 22 5 0 118.018 0.143 -0.001 0.000 0.108 H31 C3 #5 C2 5 22 22 0 118.018 0.143 0.002 0.000 0.181 C2 C3 #5 H32 22 22 5 0 118.691 0.816 -0.001 0.000 0.108 H32 C3 #5 C2 5 22 22 0 118.691 0.816 0.003 0.001 0.181 H31 C3 #5 H32 5 22 5 0 112.995 -1.943 0.002 -0.002 0.254 H32 C3 #5 H31 5 22 5 0 112.995 -1.943 0.003 -0.003 0.254 C1 C4 #6 O1 22 3 7 0 124.208 2.357 0.024 0.043 0.300 O1 C4 #6 C1 7 3 22 0 124.208 2.357 -0.002 -0.003 0.300 C1 C4 #6 O2 22 3 6 0 113.849 3.023 0.024 0.056 0.300 O2 C4 #6 C1 6 3 22 0 113.849 3.023 -0.007 -0.015 0.300 O1 C4 #6 O2 7 3 6 0 121.939 -2.486 -0.002 0.006 0.578 O2 C4 #6 O1 6 3 7 0 121.939 -2.486 -0.007 0.020 0.494 C1 C1_ #7 C2_ 22 37 37 0 121.466 -4.311 0.060 -0.195 0.300 C2_ C1_ #7 C1 37 37 22 0 121.466 -4.311 0.032 -0.105 0.300 C1 C1_ #7 C6_ 22 37 37 0 121.567 -4.210 0.060 -0.191 0.300 C6_ C1_ #7 C1 37 37 22 0 121.567 -4.210 0.031 -0.098 0.300 C2_ C1_ #7 C6_ 37 37 37 0 116.929 -3.048 0.032 0.102 -0.411 C6_ C1_ #7 C2_ 37 37 37 0 116.929 -3.048 0.031 0.097 -0.411 C1_ C2_ #8 C3_ 37 37 37 0 121.850 1.873 0.032 -0.063 -0.411 C3_ C2_ #8 C1_ 37 37 37 0 121.850 1.873 0.027 -0.053 -0.411 C1_ C2_ #8 H2_ 37 37 5 0 119.616 -0.955 0.032 -0.019 0.250 H2_ C2_ #8 C1_ 5 37 37 0 119.616 -0.955 0.006 -0.004 0.279 C3_ C2_ #8 H2_ 37 37 5 0 118.535 -2.036 0.027 -0.035 0.250 H2_ C2_ #8 C3_ 5 37 37 0 118.535 -2.036 0.006 -0.008 0.279 C2_ C3_ #9 C4_ 37 37 37 0 120.138 0.161 0.027 -0.005 -0.411 C4_ C3_ #9 C2_ 37 37 37 0 120.138 0.161 0.018 -0.003 -0.411 C2_ C3_ #9 H3_ 37 37 5 0 117.935 -2.636 0.027 -0.045 0.250 H3_ C3_ #9 C2_ 5 37 37 0 117.935 -2.636 0.001 -0.001 0.279 C4_ C3_ #9 H3_ 37 37 5 0 121.926 1.355 0.018 0.015 0.250 H3_ C3_ #9 C4_ 5 37 37 0 121.926 1.355 0.001 0.001 0.279 C3_ C4_ #10 C5_ 37 37 37 0 118.971 -1.006 0.018 0.018 -0.411 C5_ C4_ #10 C3_ 37 37 37 0 118.971 -1.006 0.020 0.021 -0.411 C3_ C4_ #10 O4_ 37 37 6 0 126.242 9.747 0.018 0.148 0.339 O4_ C4_ #10 C3_ 6 37 37 0 126.242 9.747 -0.009 -0.192 0.830 C5_ C4_ #10 O4_ 37 37 6 0 114.786 -1.709 0.020 -0.029 0.339 O4_ C4_ #10 C5_ 6 37 37 0 114.786 -1.709 -0.009 0.034 0.830 C4_ C5_ #11 C6_ 37 37 37 0 120.725 0.748 0.020 -0.015 -0.411 C6_ C5_ #11 C4_ 37 37 37 0 120.725 0.748 0.025 -0.019 -0.411 C4_ C5_ #11 H5_ 37 37 5 0 119.632 -0.939 0.020 -0.012 0.250 H5_ C5_ #11 C4_ 5 37 37 0 119.632 -0.939 0.004 -0.002 0.279 C6_ C5_ #11 H5_ 37 37 5 0 119.642 -0.929 0.025 -0.014 0.250 H5_ C5_ #11 C6_ 5 37 37 0 119.642 -0.929 0.004 -0.002 0.279 C1_ C6_ #12 C5_ 37 37 37 0 121.371 1.394 0.031 -0.044 -0.411 C5_ C6_ #12 C1_ 37 37 37 0 121.371 1.394 0.025 -0.035 -0.411 C1_ C6_ #12 H6_ 37 37 5 0 120.061 -0.510 0.031 -0.010 0.250 H6_ C6_ #12 C1_ 5 37 37 0 120.061 -0.510 0.005 -0.002 0.279 C5_ C6_ #12 H6_ 37 37 5 0 118.567 -2.004 0.025 -0.031 0.250 H6_ C6_ #12 C5_ 5 37 37 0 118.567 -2.004 0.005 -0.006 0.279 C8_ C7_ #13 O4_ 1 1 6 0 107.961 -0.172 0.010 -0.001 0.173 O4_ C7_ #13 C8_ 6 1 1 0 107.961 -0.172 0.009 -0.002 0.417 C8_ C7_ #13 H71 1 1 5 0 109.045 -1.504 0.010 -0.009 0.227 H71 C7_ #13 C8_ 5 1 1 0 109.045 -1.504 0.003 -0.001 0.070 C8_ C7_ #13 H72 1 1 5 0 109.041 -1.508 0.010 -0.009 0.227 H72 C7_ #13 C8_ 5 1 1 0 109.041 -1.508 0.003 -0.001 0.070 O4_ C7_ #13 H71 6 1 5 0 110.343 1.766 0.009 0.017 0.436 H71 C7_ #13 O4_ 5 1 6 0 110.343 1.766 0.003 0.000 0.013 O4_ C7_ #13 H72 6 1 5 0 110.280 1.703 0.009 0.016 0.436 H72 C7_ #13 O4_ 5 1 6 0 110.280 1.703 0.003 0.000 0.013 H71 C7_ #13 H72 5 1 5 0 110.122 1.286 0.003 0.001 0.115 H72 C7_ #13 H71 5 1 5 0 110.122 1.286 0.003 0.001 0.115 C7_ C8_ #14 H81 1 1 5 0 110.891 0.342 0.010 0.002 0.227 H81 C8_ #14 C7_ 5 1 1 0 110.891 0.342 0.001 0.000 0.070 C7_ C8_ #14 H82 1 1 5 0 110.608 0.059 0.010 0.000 0.227 H82 C8_ #14 C7_ 5 1 1 0 110.608 0.059 0.002 0.000 0.070 C7_ C8_ #14 H83 1 1 5 0 110.615 0.066 0.010 0.000 0.227 H83 C8_ #14 C7_ 5 1 1 0 110.615 0.066 0.002 0.000 0.070 H81 C8_ #14 H82 5 1 5 0 108.849 0.013 0.001 0.000 0.115 H82 C8_ #14 H81 5 1 5 0 108.849 0.013 0.002 0.000 0.115 H81 C8_ #14 H83 5 1 5 0 108.850 0.014 0.001 0.000 0.115 H83 C8_ #14 H81 5 1 5 0 108.850 0.014 0.002 0.000 0.115 H82 C8_ #14 H83 5 1 5 0 106.919 -1.917 0.002 -0.001 0.115 H83 C8_ #14 H82 5 1 5 0 106.919 -1.917 0.002 -0.001 0.115 C4 O2 #16 H2 3 6 24 0 104.160 -7.788 -0.007 0.027 0.215 H2 O2 #16 C4 24 6 3 0 104.160 -7.788 -0.001 0.001 0.064 C4_ O4_ #17 C7_ 37 6 1 0 117.075 14.229 -0.009 -0.127 0.375 C7_ O4_ #17 C4_ 1 6 37 0 117.075 14.229 0.009 0.050 0.163 TOTAL STRETCH-BEND STRAIN ENERGY = -1.3831 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C4 O1 O2 #16 22 3 7 6 -0.702 0.001 0.130 C1 C4 O2 O1 #15 22 3 6 7 0.634 0.001 0.130 O1 C4 O2 C1 #3 7 3 6 22 -0.684 0.001 0.130 C1 C1_ C2_ C6_ #12 22 37 37 37 -1.980 0.003 0.035 C1 C1_ C6_ C2_ #8 22 37 37 37 1.983 0.003 0.035 C2_ C1_ C6_ C1 #3 37 37 37 22 -1.895 0.003 0.035 C1_ C2_ C3_ H2_ #21 37 37 37 5 0.078 0.000 0.015 C1_ C2_ H2_ C3_ #9 37 37 5 37 -0.076 0.000 0.015 C3_ C2_ H2_ C1_ #7 37 37 5 37 0.076 0.000 0.015 C2_ C3_ C4_ H3_ #22 37 37 37 5 0.171 0.000 0.015 C2_ C3_ H3_ C4_ #10 37 37 5 37 -0.167 0.000 0.015 C4_ C3_ H3_ C2_ #8 37 37 5 37 0.174 0.000 0.015 C3_ C4_ C5_ O4_ #17 37 37 37 6 0.303 0.000 0.048 C3_ C4_ O4_ C5_ #11 37 37 6 37 -0.328 0.000 0.048 C5_ C4_ O4_ C3_ #9 37 37 6 37 0.292 0.000 0.048 C4_ C5_ C6_ H5_ #23 37 37 37 5 0.171 0.000 0.015 C4_ C5_ H5_ C6_ #12 37 37 5 37 -0.169 0.000 0.015 C6_ C5_ H5_ C4_ #10 37 37 5 37 0.169 0.000 0.015 C1_ C6_ C5_ H6_ #24 37 37 37 5 -0.314 0.000 0.015 C1_ C6_ H6_ C5_ #11 37 37 5 37 0.310 0.000 0.015 C5_ C6_ H6_ C1_ #7 37 37 5 37 -0.305 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0131 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C2 #4 C1 #3 C3 12 22 22 22 0 -104.745 0.200 0.000 0.000 0.236 CL1 C2 #4 C1 #3 C4 12 22 22 3 0 148.943 0.125 0.000 0.000 0.236 CL1 C2 #4 C1 #3 C1_ 12 22 22 37 0 -0.018 0.236 0.000 0.000 0.236 CL1 C2 #4 C3 #5 C1 12 22 22 22 0 112.756 0.228 0.000 0.000 0.236 CL1 C2 #4 C3 #5 H31 12 22 22 5 0 3.296 0.234 0.000 0.000 0.236 CL1 C2 #4 C3 #5 H32 12 22 22 5 0 -139.423 0.180 0.000 0.000 0.236 CL2 C2 #4 C1 #3 C3 12 22 22 22 0 105.189 0.202 0.000 0.000 0.236 CL2 C2 #4 C1 #3 C4 12 22 22 3 0 -1.123 0.236 0.000 0.000 0.236 CL2 C2 #4 C1 #3 C1_ 12 22 22 37 0 -150.085 0.117 0.000 0.000 0.236 CL2 C2 #4 C3 #5 C1 12 22 22 22 0 -112.080 0.226 0.000 0.000 0.236 CL2 C2 #4 C3 #5 H31 12 22 22 5 0 138.459 0.185 0.000 0.000 0.236 CL2 C2 #4 C3 #5 H32 12 22 22 5 0 -4.259 0.233 0.000 0.000 0.236 C1 C2 #4 C3 #5 H31 22 22 22 5 0 -109.461 0.218 0.000 0.000 0.236 C1 C2 #4 C3 #5 H32 22 22 22 5 0 107.821 0.213 0.000 0.000 0.236 C1 C4 #6 O2 #16 H2 22 3 6 24 0 -179.389 0.001 0.000 5.500 0.000 C1 C1_ #7 C2_ #8 C3_ 22 37 37 37 0 179.201 0.001 0.000 7.000 0.000 C1 C1_ #7 C2_ #8 H2_ 22 37 37 5 0 -0.709 0.001 0.000 7.000 0.000 C1 C1_ #7 C6_ #12 C5_ 22 37 37 37 0 -179.131 0.002 0.000 7.000 0.000 C1 C1_ #7 C6_ #12 H6_ 22 37 37 5 0 0.507 0.001 0.000 7.000 0.000 C2 C1 #3 C3 #5 H31 22 22 22 5 0 107.600 0.212 0.000 0.000 0.236 C2 C1 #3 C3 #5 H32 22 22 22 5 0 -108.884 0.217 0.000 0.000 0.236 C2 C1 #3 C4 #6 O1 22 22 3 7 0 105.242 0.716 0.000 0.400 0.400 C2 C1 #3 C4 #6 O2 22 22 3 6 0 -75.525 0.000 0.000 0.000 0.000 C2 C1 #3 C1_ #7 C2_ 22 22 37 37 0 64.747 0.000 0.000 0.000 0.000 C2 C1 #3 C1_ #7 C6_ 22 22 37 37 0 -117.577 0.000 0.000 0.000 0.000 C2 C3 #5 C1 #3 C4 22 22 22 3 0 107.092 0.210 0.000 0.000 0.236 C2 C3 #5 C1 #3 C1_ 22 22 22 37 0 -111.595 0.225 0.000 0.000 0.236 C3 C1 #3 C4 #6 O1 22 22 3 7 0 38.473 0.269 0.000 0.400 0.400 C3 C1 #3 C4 #6 O2 22 22 3 6 0 -142.294 0.000 0.000 0.000 0.000 C3 C1 #3 C1_ #7 C2_ 22 22 37 37 0 132.783 0.000 0.000 0.000 0.000 C3 C1 #3 C1_ #7 C6_ 22 22 37 37 0 -49.541 0.000 0.000 0.000 0.000 C3 C2 #4 C1 #3 C4 22 22 22 3 0 -106.312 0.207 0.000 0.000 0.236 C3 C2 #4 C1 #3 C1_ 22 22 22 37 0 104.727 0.200 0.000 0.000 0.236 C4 C1 #3 C3 #5 H31 3 22 22 5 0 -145.307 0.147 0.000 0.000 0.236 C4 C1 #3 C3 #5 H32 3 22 22 5 0 -1.792 0.235 0.000 0.000 0.236 C4 C1 #3 C1_ #7 C2_ 3 22 37 37 0 -85.018 0.000 0.000 0.000 0.000 C4 C1 #3 C1_ #7 C6_ 3 22 37 37 0 92.657 0.000 0.000 0.000 0.000 C1_ C1 #3 C3 #5 H31 37 22 22 5 0 -3.995 0.233 0.000 0.000 0.236 C1_ C1 #3 C3 #5 H32 37 22 22 5 0 139.521 0.180 0.000 0.000 0.236 C1_ C1 #3 C4 #6 O1 37 22 3 7 0 -103.793 0.709 0.000 0.400 0.400 C1_ C1 #3 C4 #6 O2 37 22 3 6 0 75.440 0.000 0.000 0.000 0.000 C1_ C2_ #8 C3_ #9 C4_ 37 37 37 37 0 -0.593 0.001 0.000 7.000 0.000 C1_ C2_ #8 C3_ #9 H3_ 37 37 37 5 0 179.600 0.000 0.000 7.000 0.000 C1_ C6_ #12 C5_ #11 C4_ 37 37 37 37 0 0.468 0.000 0.000 7.000 0.000 C1_ C6_ #12 C5_ #11 H5_ 37 37 37 5 0 -179.729 0.000 0.000 7.000 0.000 C2_ C1_ #7 C6_ #12 C5_ 37 37 37 37 0 -1.354 0.004 0.000 7.000 0.000 C2_ C1_ #7 C6_ #12 H6_ 37 37 37 5 0 178.283 0.006 0.000 7.000 0.000 C2_ C3_ #9 C4_ #10 C5_ 37 37 37 37 0 -0.354 0.000 0.000 7.000 0.000 C2_ C3_ #9 C4_ #10 O4_ 37 37 37 6 0 -179.978 0.000 0.000 7.000 0.000 C3_ C2_ #8 C1_ #7 C6_ 37 37 37 37 0 1.422 0.004 0.000 7.000 0.000 C3_ C4_ #10 C5_ #11 C6_ 37 37 37 37 0 0.416 0.000 0.000 7.000 0.000 C3_ C4_ #10 C5_ #11 H5_ 37 37 37 5 0 -179.387 0.001 0.000 7.000 0.000 C3_ C4_ #10 O4_ #17 C7_ 37 37 6 1 0 -1.563 0.003 0.000 4.382 0.000 C4_ C3_ #9 C2_ #8 H2_ 37 37 37 5 0 179.317 0.001 0.000 7.000 0.000 C4_ C5_ #11 C6_ #12 H6_ 37 37 37 5 0 -179.175 0.001 0.000 7.000 0.000 C4_ O4_ #17 C7_ #13 C8_ 37 6 1 1 0 -179.134 0.000 0.000 0.000 0.200 C4_ O4_ #17 C7_ #13 H71 37 6 1 5 0 -60.054 0.000 0.000 0.000 0.106 C4_ O4_ #17 C7_ #13 H72 37 6 1 5 0 61.826 0.000 0.000 0.000 0.106 C5_ C4_ #10 C3_ #9 H3_ 37 37 37 5 0 179.445 0.001 0.000 7.000 0.000 C5_ C4_ #10 O4_ #17 C7_ 37 37 6 1 0 178.799 0.002 0.000 4.382 0.000 C6_ C1_ #7 C2_ #8 H2_ 37 37 37 5 0 -178.488 0.005 0.000 7.000 0.000 C6_ C5_ #11 C4_ #10 O4_ 37 37 37 6 0 -179.918 0.000 0.000 7.000 0.000 O1 C4 #6 O2 #16 H2 7 3 6 24 0 -0.136 1.604 1.662 6.152 -0.058 O4_ C4_ #10 C3_ #9 H3_ 6 37 37 5 0 -0.180 0.000 0.000 7.000 0.000 O4_ C4_ #10 C5_ #11 H5_ 6 37 37 5 0 0.279 0.000 0.000 7.000 0.000 O4_ C7_ #13 C8_ #14 H81 6 1 1 5 0 -179.979 0.000 -0.654 1.072 0.279 O4_ C7_ #13 C8_ #14 H82 6 1 1 5 0 59.159 0.296 -0.654 1.072 0.279 O4_ C7_ #13 C8_ #14 H83 6 1 1 5 0 -59.112 0.295 -0.654 1.072 0.279 H2_ C2_ #8 C3_ #9 H3_ 5 37 37 5 0 -0.489 0.001 0.000 7.000 0.000 H5_ C5_ #11 C6_ #12 H6_ 5 37 37 5 0 0.628 0.001 0.000 7.000 0.000 H71 C7_ #13 C8_ #14 H81 5 1 1 5 0 60.120 -0.829 0.284 -1.386 0.314 H71 C7_ #13 C8_ #14 H82 5 1 1 5 0 -60.742 -0.843 0.284 -1.386 0.314 H71 C7_ #13 C8_ #14 H83 5 1 1 5 0 -179.013 0.000 0.284 -1.386 0.314 H72 C7_ #13 C8_ #14 H81 5 1 1 5 0 -60.155 -0.830 0.284 -1.386 0.314 H72 C7_ #13 C8_ #14 H82 5 1 1 5 0 178.983 0.000 0.284 -1.386 0.314 H72 C7_ #13 C8_ #14 H83 5 1 1 5 0 60.712 -0.843 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 5.4801 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -20.669 24.150 56.159 -32.008 -45.368 0.549 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #6 CL1 #1 4.152 -0.132 0.095 -0.227 -9.700 4.038 0.136 C4 #6 CL2 #2 3.120 1.408 2.861 -1.453 -12.859 4.038 0.136 C1_ #7 CL1 #1 3.240 1.171 2.512 -1.342 0.551 4.142 0.136 C1_ #7 CL2 #2 4.226 -0.134 0.106 -0.239 0.424 4.142 0.136 C2_ #8 CL1 #1 3.426 0.428 1.366 -0.938 3.258 4.142 0.136 C2_ #8 CL2 #2 4.744 -0.089 0.023 -0.112 2.362 4.142 0.136 C2_ #8 C2 #4 3.337 0.285 0.791 -0.506 -5.015 4.095 0.067 C2_ #8 C3 #5 3.780 -0.043 0.183 -0.226 1.951 4.095 0.067 C2_ #8 C4 #6 3.363 0.244 0.726 -0.482 -7.882 4.095 0.067 C3_ #9 CL1 #1 4.476 -0.114 0.050 -0.164 2.501 4.142 0.136 C3_ #9 C1 #3 3.860 -0.056 0.141 -0.197 -0.306 4.095 0.067 C3_ #9 C2 #4 4.659 -0.045 0.012 -0.057 -4.809 4.095 0.067 C3_ #9 C4 #6 4.618 -0.047 0.014 -0.061 -7.683 4.095 0.067 C4_ #10 C1 #3 4.373 -0.058 0.029 -0.087 0.198 4.095 0.067 C4_ #10 C1_ #7 2.842 3.355 5.020 -1.665 -0.227 4.193 0.068 C5_ #11 C1 #3 3.854 -0.055 0.144 -0.199 -0.306 4.095 0.067 C5_ #11 C3 #5 4.497 -0.053 0.020 -0.072 2.191 4.095 0.067 C5_ #11 C4 #6 4.659 -0.045 0.012 -0.057 -7.616 4.095 0.067 C5_ #11 C2_ #8 2.771 4.306 6.263 -1.957 1.987 4.193 0.068 C6_ #12 CL1 #1 4.226 -0.134 0.105 -0.239 2.648 4.142 0.136 C6_ #12 C2 #4 3.731 -0.031 0.214 -0.246 -4.492 4.095 0.067 C6_ #12 C3 #5 3.154 0.722 1.448 -0.727 2.332 4.095 0.067 C6_ #12 C4 #6 3.426 0.160 0.587 -0.427 -7.737 4.095 0.067 C6_ #12 C3_ #9 2.783 4.128 6.031 -1.903 1.978 4.193 0.068 C7_ #13 C2_ #8 4.242 -0.063 0.040 -0.102 -3.249 4.075 0.067 C7_ #13 C3_ #9 2.843 2.441 3.802 -1.361 -3.616 4.075 0.067 C7_ #13 C5_ #11 3.632 -0.003 0.278 -0.282 -2.841 4.075 0.067 C8_ #14 C3_ #9 4.339 -0.059 0.030 -0.088 0.000 4.075 0.067 C8_ #14 C4_ #10 3.663 -0.015 0.252 -0.267 0.000 4.075 0.067 C8_ #14 C5_ #11 4.698 -0.042 0.010 -0.052 0.000 4.075 0.067 O1 #15 CL2 #2 3.795 -0.128 0.152 -0.280 11.190 3.845 0.128 O1 #15 C2 #4 3.442 -0.031 0.209 -0.240 -18.480 3.776 0.066 O1 #15 C3 #5 2.991 0.461 1.056 -0.595 9.336 3.776 0.066 O1 #15 C1_ #7 3.396 0.045 0.353 -0.308 1.318 3.916 0.061 O1 #15 C2_ #8 4.399 -0.043 0.013 -0.057 6.381 3.916 0.061 O1 #15 C6_ #12 3.908 -0.061 0.062 -0.123 7.174 3.916 0.061 O2 #16 CL1 #1 4.508 -0.078 0.018 -0.096 10.763 3.866 0.132 O2 #16 CL2 #2 3.351 0.099 0.768 -0.669 14.426 3.866 0.132 O2 #16 C2 #4 3.163 0.181 0.623 -0.442 -22.905 3.799 0.067 O2 #16 C3 #5 3.672 -0.064 0.103 -0.168 8.698 3.799 0.067 O2 #16 C1_ #7 3.119 0.437 1.004 -0.567 1.635 3.936 0.063 O2 #16 C2_ #8 3.393 0.060 0.389 -0.329 9.403 3.936 0.063 O2 #16 C6_ #12 4.225 -0.054 0.025 -0.079 7.573 3.936 0.063 O4_ #17 C1_ #7 4.204 -0.055 0.027 -0.081 0.906 3.936 0.063 O4_ #17 C2_ #8 3.712 -0.053 0.131 -0.184 3.599 3.936 0.063 O4_ #17 C6_ #12 3.627 -0.039 0.174 -0.213 3.683 3.936 0.063 H2 #18 C1 #3 3.185 -0.031 0.051 -0.082 1.232 3.299 0.033 H2 #18 O1 #15 2.236 -0.010 0.058 -0.068 -31.056 2.443 0.019 H31 #19 CL1 #1 2.861 0.565 1.134 -0.570 -1.945 3.713 0.053 H31 #19 CL2 #2 3.674 -0.052 0.060 -0.112 -1.520 3.713 0.053 H31 #19 C4 #6 3.492 -0.026 0.045 -0.071 5.063 3.633 0.027 H31 #19 C1_ #7 2.788 0.495 0.855 -0.360 -0.281 3.793 0.025 H31 #19 C2_ #8 3.963 -0.023 0.014 -0.037 -1.241 3.793 0.025 H31 #19 C6_ #12 2.956 0.223 0.470 -0.247 -1.657 3.793 0.025 H32 #20 CL1 #1 3.682 -0.053 0.058 -0.111 -1.517 3.713 0.053 H32 #20 CL2 #2 2.878 0.516 1.063 -0.547 -1.933 3.713 0.053 H32 #20 C4 #6 2.739 0.398 0.740 -0.342 6.428 3.633 0.027 H32 #20 C1_ #7 3.501 -0.016 0.067 -0.083 -0.224 3.793 0.025 H32 #20 C6_ #12 3.919 -0.024 0.016 -0.040 -1.255 3.793 0.025 H32 #20 O1 #15 2.745 0.086 0.317 -0.230 -6.773 3.280 0.036 H2_ #21 CL1 #1 3.234 0.031 0.289 -0.258 -3.448 3.713 0.053 H2_ #21 C1 #3 2.767 0.347 0.667 -0.320 0.424 3.633 0.027 H2_ #21 C2 #4 3.209 0.005 0.128 -0.123 6.948 3.633 0.027 H2_ #21 C4 #6 3.399 -0.021 0.064 -0.085 10.399 3.633 0.027 H2_ #21 C4_ #10 3.396 -0.004 0.097 -0.101 0.894 3.793 0.025 H2_ #21 C5_ #11 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025 H2_ #21 C6_ #12 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H2_ #21 O2 #16 3.075 -0.023 0.094 -0.117 -10.360 3.325 0.035 H3_ #22 C1_ #7 3.415 -0.007 0.091 -0.097 -0.345 3.793 0.025 H3_ #22 C5_ #11 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H3_ #22 C6_ #12 3.867 -0.024 0.019 -0.043 -1.908 3.793 0.025 H3_ #22 C7_ #13 2.583 0.751 1.231 -0.479 5.297 3.599 0.028 H3_ #22 O4_ #17 2.779 0.086 0.313 -0.226 -4.787 3.325 0.035 H3_ #22 H2_ #21 2.430 0.085 0.244 -0.159 2.260 2.970 0.022 H5_ #23 C1_ #7 3.423 -0.007 0.088 -0.096 -0.344 3.793 0.025 H5_ #23 C2_ #8 3.858 -0.024 0.020 -0.044 -1.912 3.793 0.025 H5_ #23 C3_ #9 3.387 -0.002 0.101 -0.103 -1.631 3.793 0.025 H5_ #23 O4_ #17 2.522 0.472 0.895 -0.423 -5.265 3.325 0.035 H6_ #24 C1 #3 2.775 0.333 0.648 -0.314 0.423 3.633 0.027 H6_ #24 C2 #4 3.921 -0.023 0.010 -0.033 5.702 3.633 0.027 H6_ #24 C3 #5 2.941 0.132 0.349 -0.216 -3.331 3.633 0.027 H6_ #24 C4 #6 3.518 -0.026 0.041 -0.068 10.051 3.633 0.027 H6_ #24 C2_ #8 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H6_ #24 C3_ #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H6_ #24 C4_ #10 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025 H6_ #24 H31 #19 2.651 -0.002 0.089 -0.090 1.844 2.970 0.022 H6_ #24 H5_ #23 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H71 #25 C3_ #9 2.810 0.448 0.790 -0.342 0.000 3.793 0.025 H71 #25 C4_ #10 2.682 0.779 1.240 -0.461 0.000 3.793 0.025 H71 #25 C5_ #11 3.972 -0.023 0.014 -0.036 0.000 3.793 0.025 H71 #25 H3_ #22 2.370 0.134 0.320 -0.187 0.000 2.970 0.022 H72 #26 C3_ #9 2.814 0.440 0.779 -0.339 0.000 3.793 0.025 H72 #26 C4_ #10 2.693 0.742 1.191 -0.449 0.000 3.793 0.025 H72 #26 C5_ #11 3.991 -0.022 0.013 -0.035 0.000 3.793 0.025 H72 #26 H3_ #22 2.353 0.150 0.346 -0.195 0.000 2.970 0.022 H81 #27 O4_ #17 3.342 -0.035 0.033 -0.068 0.000 3.325 0.035 H81 #27 H71 #25 2.489 0.049 0.185 -0.136 0.000 2.970 0.022 H81 #27 H72 #26 2.489 0.049 0.185 -0.136 0.000 2.970 0.022 H82 #28 C4_ #10 3.934 -0.023 0.015 -0.039 0.000 3.793 0.025 H82 #28 O4_ #17 2.638 0.241 0.558 -0.317 0.000 3.325 0.035 H82 #28 H71 #25 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H82 #28 H72 #26 3.060 -0.021 0.015 -0.036 0.000 2.970 0.022 H83 #29 C4_ #10 3.942 -0.023 0.015 -0.038 0.000 3.793 0.025 H83 #29 O4_ #17 2.638 0.242 0.559 -0.317 0.000 3.325 0.035 H83 #29 H71 #25 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H83 #29 H72 #26 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-AMINO-4-METHYLTHIO-6-OXO-6H-1,3-OXAZINE-5-CARBONITRILE 981051411 New Structure Name/Conformational Index: DOWDEY RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=O C1 #2 C=N N1 #3 N=C C2 #4 C=C C3 #5 C=C C4 #6 COO N2 #7 NC=N S1 #8 S C5 #9 CR C6 #10 CSP N3 #11 NSP O2 #12 O=CO H1 #13 HNCN H2 #14 HNCN H3 #15 HC H4 #16 HC H5 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C1 #2 3 N1 #3 9 C2 #4 2 C3 #5 2 C4 #6 3 N2 #7 40 S1 #8 15 C5 #9 1 C6 #10 4 N3 #11 42 O2 #12 7 H1 #13 28 H2 #14 28 H3 #15 5 H4 #16 5 H5 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 S1 #8 0.000 C5 #9 0.000 C6 #10 0.000 N3 #11 0.000 O2 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.300 C1 #2 0.650 N1 #3 -0.621 C2 #4 0.272 C3 #5 0.079 C4 #6 0.706 N2 #7 -0.850 S1 #8 -0.331 C5 #9 0.230 C6 #10 0.492 N3 #11 -0.557 O2 #12 -0.570 H1 #13 0.400 H2 #14 0.400 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -104.77711 Bond Stretching 1.07480 Angle Bending 12.25352 Out-of-Plane Bending -0.65792 Stretch-Bend -0.78884 Bond Torsion Rotatable Bonds 3.34008 Ring Bonds -0.13380 Total Torsion 3.20627 Nonbonded vdW Repulsion 30.92783 vdW Attraction -15.41996 Net vdW 15.50787 Electrostatic -135.37282 RMS gradient = 3.43E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 6 3 0 1.341 1.355 -0.014 0.082 5.801 O1 #1 C4 #6 6 3 0 1.350 1.355 -0.005 0.009 5.801 C1 #2 N1 #3 3 9 0 1.286 1.290 -0.004 0.011 10.077 C1 #2 N2 #7 3 40 0 1.353 1.370 -0.017 0.128 6.110 N1 #3 C2 #4 9 2 1 1.371 1.360 0.011 0.052 6.385 C2 #4 C3 #5 2 2 0 1.344 1.333 0.011 0.078 9.505 C2 #4 S1 #8 2 15 0 1.770 1.720 0.050 0.643 3.896 C3 #5 C4 #6 2 3 1 1.463 1.468 -0.005 0.008 4.565 C3 #5 C6 #10 2 4 1 1.420 1.415 0.005 0.010 5.657 C4 #6 O2 #12 3 7 0 1.227 1.222 0.005 0.027 12.950 N2 #7 H1 #13 40 28 0 1.013 1.018 -0.005 0.011 6.576 N2 #7 H2 #14 40 28 0 1.013 1.018 -0.005 0.013 6.576 S1 #8 C5 #9 15 1 0 1.807 1.805 0.002 0.001 2.893 C5 #9 H3 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #9 H4 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #9 H5 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #10 N3 #11 4 42 0 1.161 1.160 0.001 0.002 16.582 TOTAL BOND STRAIN ENERGY = 1.0748 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 3 6 3 0 118.512 110.067 8.445 2.141 1.455 O1 C1 #2 N1 6 3 9 0 125.753 119.478 6.275 1.052 1.275 O1 C1 #2 N2 6 3 40 0 111.696 113.565 -1.869 0.106 1.371 N1 C1 #2 N2 9 3 40 0 122.546 128.078 -5.532 0.588 0.844 C1 N1 #3 C2 3 9 2 1 118.149 109.856 8.293 1.764 1.242 N1 C2 #4 C3 9 2 2 1 121.995 123.536 -1.541 0.051 0.960 N1 C2 #4 S1 9 2 15 1 118.924 127.574 -8.650 1.592 0.915 C3 C2 #4 S1 2 2 15 0 119.080 121.553 -2.473 0.127 0.931 C2 C3 #5 C4 2 2 3 1 117.139 111.297 5.842 0.391 0.545 C2 C3 #5 C6 2 2 4 1 125.116 121.053 4.063 0.317 0.902 C4 C3 #5 C6 3 2 4 2 117.745 119.739 -1.994 0.078 0.878 O1 C4 #6 C3 6 3 2 1 118.443 106.510 11.933 2.667 0.932 O1 C4 #6 O2 6 3 7 0 120.096 124.425 -4.329 0.489 1.155 C3 C4 #6 O2 2 3 7 1 121.460 122.623 -1.163 0.028 0.936 C1 N2 #7 H1 3 40 28 0 114.472 114.808 -0.336 0.002 0.700 C1 N2 #7 H2 3 40 28 0 115.912 114.808 1.104 0.019 0.700 H1 N2 #7 H2 28 40 28 0 114.778 109.160 5.618 0.372 0.560 C2 S1 #8 C5 2 15 1 0 101.662 97.853 3.809 0.409 1.321 S1 C5 #9 H3 15 1 5 0 108.990 109.609 -0.619 0.005 0.576 S1 C5 #9 H4 15 1 5 0 110.819 109.609 1.210 0.018 0.576 S1 C5 #9 H5 15 1 5 0 110.847 109.609 1.238 0.019 0.576 H3 C5 #9 H4 5 1 5 0 108.231 108.836 -0.605 0.004 0.516 H3 C5 #9 H5 5 1 5 0 108.181 108.836 -0.655 0.005 0.516 H4 C5 #9 H5 5 1 5 0 109.692 108.836 0.856 0.008 0.516 C3 C6 #10 N3 2 4 42 1 179.608 180.000 -0.392 0.002 0.474 TOTAL ANGLE STRAIN ENERGY = 12.2535 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 3 6 3 0 118.512 8.445 -0.014 -0.088 0.300 C4 O1 #1 C1 3 6 3 0 118.512 8.445 -0.005 -0.030 0.300 O1 C1 #2 N1 6 3 9 0 125.753 6.275 -0.014 -0.065 0.300 N1 C1 #2 O1 9 3 6 0 125.753 6.275 -0.004 -0.018 0.300 O1 C1 #2 N2 6 3 40 0 111.696 -1.869 -0.014 0.019 0.300 N2 C1 #2 O1 40 3 6 0 111.696 -1.869 -0.017 0.024 0.300 N1 C1 #2 N2 9 3 40 0 122.546 -5.532 -0.004 0.036 0.680 N2 C1 #2 N1 40 3 9 0 122.546 -5.532 -0.017 0.061 0.260 C1 N1 #3 C2 3 9 2 1 118.149 8.293 -0.004 -0.024 0.300 C2 N1 #3 C1 2 9 3 1 118.149 8.293 0.011 0.067 0.300 N1 C2 #4 C3 9 2 2 2 121.995 -1.541 0.011 -0.012 0.300 C3 C2 #4 N1 2 2 9 2 121.995 -1.541 0.011 -0.013 0.300 N1 C2 #4 S1 9 2 15 1 118.924 -8.650 0.011 -0.070 0.300 S1 C2 #4 N1 15 2 9 1 118.924 -8.650 0.050 -0.547 0.500 C3 C2 #4 S1 2 2 15 0 119.080 -2.473 0.011 -0.020 0.300 S1 C2 #4 C3 15 2 2 0 119.080 -2.473 0.050 -0.156 0.500 C2 C3 #5 C4 2 2 3 2 117.139 5.842 0.011 0.024 0.155 C4 C3 #5 C2 3 2 2 2 117.139 5.842 -0.005 -0.008 0.112 C2 C3 #5 C6 2 2 4 2 125.116 4.063 0.011 0.033 0.300 C6 C3 #5 C2 4 2 2 2 125.116 4.063 0.005 0.016 0.300 C4 C3 #5 C6 3 2 4 3 117.745 -1.994 -0.005 0.007 0.300 C6 C3 #5 C4 4 2 3 3 117.745 -1.994 0.005 -0.008 0.300 O1 C4 #6 C3 6 3 2 1 118.443 11.933 -0.005 -0.066 0.473 C3 C4 #6 O1 2 3 6 1 118.443 11.933 -0.005 -0.062 0.429 O1 C4 #6 O2 6 3 7 0 120.096 -4.329 -0.005 0.025 0.494 O2 C4 #6 O1 7 3 6 0 120.096 -4.329 0.005 -0.034 0.578 C3 C4 #6 O2 2 3 7 1 121.460 -1.163 -0.005 0.003 0.214 O2 C4 #6 C3 7 3 2 1 121.460 -1.163 0.005 -0.013 0.794 C1 N2 #7 H1 3 40 28 0 114.472 -0.336 -0.017 0.003 0.228 H1 N2 #7 C1 28 40 3 0 114.472 -0.336 -0.005 0.000 0.104 C1 N2 #7 H2 3 40 28 0 115.912 1.104 -0.017 -0.011 0.228 H2 N2 #7 C1 28 40 3 0 115.912 1.104 -0.005 -0.002 0.104 H1 N2 #7 H2 28 40 28 0 114.778 5.618 -0.005 -0.006 0.094 H2 N2 #7 H1 28 40 28 0 114.778 5.618 -0.005 -0.007 0.094 C2 S1 #8 C5 2 15 1 0 101.662 3.809 0.050 0.144 0.300 C5 S1 #8 C2 1 15 2 0 101.662 3.809 0.002 0.006 0.300 S1 C5 #9 H3 15 1 5 0 108.990 -0.619 0.002 -0.001 0.255 H3 C5 #9 S1 5 1 15 0 108.990 -0.619 0.001 0.000 0.018 S1 C5 #9 H4 15 1 5 0 110.819 1.210 0.002 0.002 0.255 H4 C5 #9 S1 5 1 15 0 110.819 1.210 0.001 0.000 0.018 S1 C5 #9 H5 15 1 5 0 110.847 1.238 0.002 0.002 0.255 H5 C5 #9 S1 5 1 15 0 110.847 1.238 0.001 0.000 0.018 H3 C5 #9 H4 5 1 5 0 108.231 -0.605 0.001 0.000 0.115 H4 C5 #9 H3 5 1 5 0 108.231 -0.605 0.001 0.000 0.115 H3 C5 #9 H5 5 1 5 0 108.181 -0.655 0.001 0.000 0.115 H5 C5 #9 H3 5 1 5 0 108.181 -0.655 0.001 0.000 0.115 H4 C5 #9 H5 5 1 5 0 109.692 0.856 0.001 0.000 0.115 H5 C5 #9 H4 5 1 5 0 109.692 0.856 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7888 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 N1 N2 #7 6 3 9 40 0.686 0.001 0.130 O1 C1 N2 N1 #3 6 3 40 9 -0.599 0.001 0.130 N1 C1 N2 O1 #1 9 3 40 6 0.660 0.001 0.130 N1 C2 C3 S1 #8 9 2 2 15 0.298 0.000 0.020 N1 C2 S1 C3 #5 9 2 15 2 -0.288 0.000 0.020 C3 C2 S1 N1 #3 2 2 15 9 0.289 0.000 0.020 C2 C3 C4 C6 #10 2 2 3 4 0.146 0.000 0.020 C2 C3 C6 C4 #6 2 2 4 3 -0.159 0.000 0.020 C4 C3 C6 C2 #4 3 2 4 2 0.147 0.000 0.020 O1 C4 C3 O2 #12 6 3 2 7 -0.287 0.000 0.127 O1 C4 O2 C3 #5 6 3 7 2 0.292 0.000 0.127 C3 C4 O2 O1 #1 2 3 7 6 -0.296 0.000 0.127 C1 N2 H1 H2 #14 3 40 28 28 37.719 -0.218 -0.007 C1 N2 H2 H1 #13 3 40 28 28 -38.247 -0.224 -0.007 H1 N2 H2 C1 #2 28 40 28 3 37.827 -0.220 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6579 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 N1 #3 C2 6 3 9 2 0 1.092 0.006 0.000 16.000 0.000 O1 C1 #2 N2 #7 H1 6 3 40 28 0 160.633 0.429 0.000 3.900 0.000 O1 C1 #2 N2 #7 H2 6 3 40 28 0 23.490 0.620 0.000 3.900 0.000 O1 C4 #6 C3 #5 C2 6 3 2 2 1 0.292 -0.143 -0.143 1.466 0.000 O1 C4 #6 C3 #5 C6 6 3 2 4 1 -179.873 0.000 0.000 2.500 0.000 C1 O1 #1 C4 #6 C3 3 6 3 2 2 0.134 0.000 0.000 5.500 0.000 C1 O1 #1 C4 #6 O2 3 6 3 7 0 179.802 0.000 0.700 6.500 -0.400 C1 N1 #3 C2 #4 C3 3 9 2 2 1 -0.575 0.000 0.000 1.800 0.000 C1 N1 #3 C2 #4 S1 3 9 2 15 1 179.765 0.000 0.000 1.800 0.000 N1 C1 #2 O1 #1 C4 9 3 6 3 0 -0.875 0.001 0.000 5.500 0.000 N1 C1 #2 N2 #7 H1 9 3 40 28 0 -18.656 1.579 1.496 4.369 -0.417 N1 C1 #2 N2 #7 H2 9 3 40 28 0 -155.800 0.654 1.496 4.369 -0.417 N1 C2 #4 C3 #5 C4 9 2 2 3 0 -0.079 0.000 0.000 12.000 0.000 N1 C2 #4 C3 #5 C6 9 2 2 4 0 -179.901 0.000 0.000 12.000 0.000 N1 C2 #4 S1 #8 C5 9 2 15 1 2 -8.213 0.029 0.000 1.423 0.000 C2 N1 #3 C1 #2 N2 2 9 3 40 0 -179.721 0.000 0.000 16.000 0.000 C2 C3 #5 C4 #6 O2 2 2 3 7 1 -179.371 0.000 0.362 1.978 0.000 C2 S1 #8 C5 #9 H3 2 15 1 5 0 -178.134 0.001 0.000 0.000 0.400 C2 S1 #8 C5 #9 H4 2 15 1 5 0 -59.134 0.000 0.000 0.000 0.400 C2 S1 #8 C5 #9 H5 2 15 1 5 0 62.909 0.002 0.000 0.000 0.400 C3 C2 #4 S1 #8 C5 2 2 15 1 0 172.117 0.027 0.000 1.423 0.000 C4 O1 #1 C1 #2 N2 3 6 3 40 0 179.864 0.000 0.000 5.500 0.000 C4 C3 #5 C2 #4 S1 3 2 2 15 0 179.580 0.001 0.000 12.000 0.000 S1 C2 #4 C3 #5 C6 15 2 2 4 0 -0.241 0.000 0.000 12.000 0.000 C6 C3 #5 C4 #6 O2 4 2 3 7 1 0.464 0.000 0.000 2.500 0.000 TOTAL TORSION STRAIN ENERGY = 3.2063 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -116.525 15.508 30.928 -15.420 -135.373 3.340 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #1 2.719 2.548 3.911 -1.363 -7.339 3.936 0.063 C3 #5 C1 #2 2.690 4.499 6.505 -2.007 4.692 4.095 0.067 C4 #6 N1 #3 2.741 2.283 3.611 -1.328 -39.100 3.892 0.069 N2 #7 C2 #4 3.550 0.029 0.352 -0.323 -15.996 4.055 0.068 N2 #7 C3 #5 4.040 -0.068 0.071 -0.139 -5.480 4.055 0.068 N2 #7 C4 #6 3.486 0.008 0.316 -0.308 -42.242 3.938 0.070 S1 #8 O1 #1 4.489 -0.089 0.031 -0.120 7.265 4.057 0.117 S1 #8 C1 #2 3.903 -0.093 0.324 -0.417 -13.556 4.198 0.129 S1 #8 C4 #6 4.045 -0.123 0.207 -0.330 -14.204 4.198 0.129 S1 #8 N2 #7 5.027 -0.064 0.011 -0.075 18.404 4.162 0.130 C5 #9 C1 #2 4.132 -0.063 0.039 -0.103 11.872 3.961 0.068 C5 #9 N1 #3 2.864 1.271 2.239 -0.968 -12.209 3.867 0.069 C5 #9 C3 #5 4.050 -0.067 0.072 -0.138 1.109 4.075 0.067 C6 #10 O1 #1 3.692 -0.054 0.131 -0.185 -9.825 3.909 0.064 C6 #10 C1 #2 4.108 -0.067 0.060 -0.127 25.543 4.073 0.067 C6 #10 N1 #3 3.706 -0.047 0.170 -0.217 -20.262 3.991 0.067 C6 #10 S1 #8 3.046 3.807 6.166 -2.358 -13.105 4.268 0.133 N3 #11 C2 #4 3.527 0.043 0.379 -0.337 -10.550 4.055 0.068 N3 #11 C4 #6 3.513 -0.005 0.289 -0.293 -27.477 3.938 0.070 N3 #11 S1 #8 3.726 -0.019 0.516 -0.535 16.216 4.162 0.130 O2 #12 C1 #2 3.437 -0.029 0.213 -0.243 -26.465 3.776 0.066 O2 #12 N1 #3 3.968 -0.059 0.025 -0.084 29.253 3.655 0.072 O2 #12 C2 #4 3.523 -0.015 0.228 -0.243 -10.807 3.916 0.061 O2 #12 C6 #10 2.773 1.783 2.883 -1.100 -24.748 3.889 0.062 O2 #12 N3 #11 3.535 -0.062 0.132 -0.194 29.415 3.717 0.070 H1 #13 N1 #3 2.491 -0.017 0.025 -0.042 -24.343 2.561 0.018 H2 #14 O1 #1 2.356 -0.017 0.034 -0.051 -12.420 2.469 0.019 H3 #15 C2 #4 3.743 -0.024 0.029 -0.054 0.000 3.793 0.025 H4 #16 N1 #3 2.798 0.177 0.439 -0.261 0.000 3.489 0.031 H4 #16 C2 #4 2.959 0.220 0.466 -0.246 0.000 3.793 0.025 H5 #17 N1 #3 2.743 0.246 0.542 -0.296 0.000 3.489 0.031 H5 #17 C2 #4 2.993 0.183 0.412 -0.228 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: L-ALANOSINE (AT 138 DEG.K, ANTIVIRAL, ANTIMICROBIAL, ANTIBI 981051411 New Structure Name/Conformational Index: DOXXAP ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CO2M C2 #2 CR C3 #3 CR N1 #4 NR+ N2 #5 N2OX N3 #6 N=N O1 #7 O2CM O2 #8 O2CM O3 #9 OXN O4 #10 -O- H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HNR+ H5 #15 HNR+ H6 #16 HNR+ H7 #17 HO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 41 C2 #2 1 C3 #3 1 N1 #4 34 N2 #5 67 N3 #6 9 O1 #7 32 O2 #8 32 O3 #9 32 O4 #10 6 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 36 H5 #15 36 H6 #16 36 H7 #17 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N1 #4 1.000 N2 #5 0.000 N3 #6 0.000 O1 #7 -0.500 O2 #8 -0.500 O3 #9 0.000 O4 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.906 C2 #2 0.397 C3 #3 0.099 N1 #4 -0.853 N2 #5 0.741 N3 #6 -0.270 O1 #7 -0.900 O2 #8 -0.900 O3 #9 -0.633 O4 #10 -0.337 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.450 H5 #15 0.450 H6 #16 0.450 H7 #17 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -15.64479 Bond Stretching 1.45807 Angle Bending 4.87384 Out-of-Plane Bending 0.00427 Stretch-Bend 0.01082 Bond Torsion Rotatable Bonds 2.57371 Ring Bonds 0.00000 Total Torsion 2.57371 Nonbonded vdW Repulsion 33.12689 vdW Attraction -15.84550 Net vdW 17.28139 Electrostatic -41.84688 RMS gradient = 2.76E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 41 1 0 1.544 1.510 0.034 0.301 3.830 C1 #1 O1 #7 41 32 0 1.272 1.261 0.011 0.081 9.756 C1 #1 O2 #8 41 32 0 1.249 1.261 -0.012 0.104 9.756 C2 #2 C3 #3 1 1 0 1.521 1.508 0.013 0.052 4.258 C2 #2 N1 #4 1 34 0 1.521 1.480 0.041 0.430 3.844 C2 #2 H1 #11 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #3 N2 #5 1 67 0 1.469 1.459 0.010 0.030 4.188 C3 #3 H2 #12 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #3 H3 #13 1 5 0 1.096 1.093 0.003 0.004 4.766 N1 #4 H4 #14 34 36 0 1.045 1.028 0.017 0.117 6.163 N1 #4 H5 #15 34 36 0 1.033 1.028 0.005 0.010 6.163 N1 #4 H6 #16 34 36 0 1.021 1.028 -0.007 0.019 6.163 N2 #5 N3 #6 67 9 0 1.275 1.258 0.017 0.137 6.752 N2 #5 O3 #9 67 32 0 1.284 1.269 0.015 0.130 7.926 N3 #6 O4 #10 9 6 0 1.406 1.395 0.011 0.036 4.491 O4 #10 H7 #17 6 21 0 0.974 0.972 0.002 0.003 7.794 TOTAL BOND STRAIN ENERGY = 1.4581 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 41 32 0 110.026 114.689 -4.663 0.595 1.209 C2 C1 #1 O2 1 41 32 0 116.884 114.689 2.195 0.126 1.209 O1 C1 #1 O2 32 41 32 0 133.090 130.600 2.490 0.158 1.181 C1 C2 #2 C3 41 1 1 0 103.836 98.422 5.414 0.204 0.330 C1 C2 #2 N1 41 1 34 0 109.533 112.238 -2.705 0.171 1.048 C1 C2 #2 H1 41 1 5 0 112.375 108.904 3.471 0.135 0.525 C3 C2 #2 N1 1 1 34 0 110.986 106.493 4.493 0.505 1.179 C3 C2 #2 H1 1 1 5 0 113.305 110.549 2.756 0.104 0.636 N1 C2 #2 H1 34 1 5 0 106.833 106.224 0.609 0.007 0.872 C2 C3 #3 N2 1 1 67 0 106.664 104.557 2.107 0.117 1.216 C2 C3 #3 H2 1 1 5 0 112.410 110.549 1.861 0.048 0.636 C2 C3 #3 H3 1 1 5 0 112.758 110.549 2.209 0.067 0.636 N2 C3 #3 H2 67 1 5 0 108.983 106.474 2.509 0.099 0.732 N2 C3 #3 H3 67 1 5 0 107.384 106.474 0.910 0.013 0.732 H2 C3 #3 H3 5 1 5 0 108.457 108.836 -0.379 0.002 0.516 C2 N1 #4 H4 1 34 36 0 102.794 111.206 -8.412 0.946 0.576 C2 N1 #4 H5 1 34 36 0 112.816 111.206 1.610 0.032 0.576 C2 N1 #4 H6 1 34 36 0 111.320 111.206 0.114 0.000 0.576 H4 N1 #4 H5 36 34 36 0 112.207 107.787 4.420 0.240 0.578 H4 N1 #4 H6 36 34 36 0 104.853 107.787 -2.934 0.111 0.578 H5 N1 #4 H6 36 34 36 0 112.197 107.787 4.410 0.239 0.578 C3 N2 #5 N3 1 67 9 0 115.795 115.581 0.214 0.001 1.178 C3 N2 #5 O3 1 67 32 0 117.114 119.589 -2.475 0.168 1.233 N3 N2 #5 O3 9 67 32 0 127.083 125.531 1.552 0.069 1.325 N2 N3 #6 O4 67 9 6 0 109.296 105.043 4.253 0.690 1.794 N3 O4 #10 H7 9 6 21 0 102.615 101.592 1.023 0.025 1.115 TOTAL ANGLE STRAIN ENERGY = 4.8738 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 41 32 0 110.026 -4.663 0.034 -0.201 0.503 O1 C1 #1 C2 32 41 1 0 110.026 -4.663 0.011 -0.120 0.943 C2 C1 #1 O2 1 41 32 0 116.884 2.195 0.034 0.095 0.503 O2 C1 #1 C2 32 41 1 0 116.884 2.195 -0.012 -0.062 0.943 O1 C1 #1 O2 32 41 32 0 133.090 2.490 0.011 0.044 0.652 O2 C1 #1 O1 32 41 32 0 133.090 2.490 -0.012 -0.049 0.652 C1 C2 #2 C3 41 1 1 0 103.836 5.414 0.034 0.024 0.051 C3 C2 #2 C1 1 1 41 0 103.836 5.414 0.013 0.022 0.122 C1 C2 #2 N1 41 1 34 0 109.533 -2.705 0.034 -0.070 0.300 N1 C2 #2 C1 34 1 41 0 109.533 -2.705 0.041 -0.084 0.300 C1 C2 #2 H1 41 1 5 0 112.375 3.471 0.034 0.035 0.118 H1 C2 #2 C1 5 1 41 0 112.375 3.471 0.001 0.001 0.093 C3 C2 #2 N1 1 1 34 0 110.986 4.493 0.013 0.035 0.236 N1 C2 #2 C3 34 1 1 0 110.986 4.493 0.041 0.202 0.436 C3 C2 #2 H1 1 1 5 0 113.305 2.756 0.013 0.021 0.227 H1 C2 #2 C3 5 1 1 0 113.305 2.756 0.001 0.001 0.070 N1 C2 #2 H1 34 1 5 0 106.833 0.609 0.041 0.021 0.342 H1 C2 #2 N1 5 1 34 0 106.833 0.609 0.001 0.000 -0.003 C2 C3 #3 N2 1 1 67 0 106.664 2.107 0.013 0.021 0.300 N2 C3 #3 C2 67 1 1 0 106.664 2.107 0.010 0.016 0.300 C2 C3 #3 H2 1 1 5 0 112.410 1.861 0.013 0.014 0.227 H2 C3 #3 C2 5 1 1 0 112.410 1.861 0.003 0.001 0.070 C2 C3 #3 H3 1 1 5 0 112.758 2.209 0.013 0.017 0.227 H3 C3 #3 C2 5 1 1 0 112.758 2.209 0.003 0.001 0.070 N2 C3 #3 H2 67 1 5 0 108.983 2.509 0.010 0.019 0.300 H2 C3 #3 N2 5 1 67 0 108.983 2.509 0.003 0.002 0.100 N2 C3 #3 H3 67 1 5 0 107.384 0.910 0.010 0.007 0.300 H3 C3 #3 N2 5 1 67 0 107.384 0.910 0.003 0.001 0.100 H2 C3 #3 H3 5 1 5 0 108.457 -0.379 0.003 0.000 0.115 H3 C3 #3 H2 5 1 5 0 108.457 -0.379 0.003 0.000 0.115 C2 N1 #4 H4 1 34 36 0 102.794 -8.412 0.041 -0.139 0.160 H4 N1 #4 C2 36 34 1 0 102.794 -8.412 0.017 0.003 -0.009 C2 N1 #4 H5 1 34 36 0 112.816 1.610 0.041 0.027 0.160 H5 N1 #4 C2 36 34 1 0 112.816 1.610 0.005 0.000 -0.009 C2 N1 #4 H6 1 34 36 0 111.320 0.114 0.041 0.002 0.160 H6 N1 #4 C2 36 34 1 0 111.320 0.114 -0.007 0.000 -0.009 H4 N1 #4 H5 36 34 36 0 112.207 4.420 0.017 0.016 0.087 H5 N1 #4 H4 36 34 36 0 112.207 4.420 0.005 0.005 0.087 H4 N1 #4 H6 36 34 36 0 104.853 -2.934 0.017 -0.011 0.087 H6 N1 #4 H4 36 34 36 0 104.853 -2.934 -0.007 0.004 0.087 H5 N1 #4 H6 36 34 36 0 112.197 4.410 0.005 0.005 0.087 H6 N1 #4 H5 36 34 36 0 112.197 4.410 -0.007 -0.006 0.087 C3 N2 #5 N3 1 67 9 0 115.795 0.214 0.010 0.002 0.300 N3 N2 #5 C3 9 67 1 0 115.795 0.214 0.017 0.003 0.300 C3 N2 #5 O3 1 67 32 0 117.114 -2.475 0.010 -0.019 0.300 O3 N2 #5 C3 32 67 1 0 117.114 -2.475 0.015 -0.029 0.300 N3 N2 #5 O3 9 67 32 0 127.083 1.552 0.017 0.020 0.300 O3 N2 #5 N3 32 67 9 0 127.083 1.552 0.015 0.018 0.300 N2 N3 #6 O4 67 9 6 0 109.296 4.253 0.017 0.055 0.300 O4 N3 #6 N2 6 9 67 0 109.296 4.253 0.011 0.034 0.300 N3 O4 #10 H7 9 6 21 0 102.615 1.023 0.011 0.008 0.300 H7 O4 #10 N3 21 6 9 0 102.615 1.023 0.002 0.001 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0108 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 O1 O2 #8 1 41 32 32 -0.158 0.000 0.178 C2 C1 O2 O1 #7 1 41 32 32 0.167 0.000 0.178 O1 C1 O2 C2 #2 32 41 32 1 -0.203 0.000 0.178 C3 N2 N3 O3 #9 1 67 9 32 -0.878 0.001 0.070 C3 N2 O3 N3 #6 1 67 32 9 0.888 0.001 0.070 N3 N2 O3 C3 #3 9 67 32 1 -0.991 0.002 0.070 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0043 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 N2 41 1 1 67 0 177.085 0.002 0.000 0.000 0.300 C1 C2 #2 C3 #3 H2 41 1 1 5 0 57.697 -0.001 0.000 0.000 -0.141 C1 C2 #2 C3 #3 H3 41 1 1 5 0 -65.285 -0.003 0.000 0.000 -0.141 C1 C2 #2 N1 #4 H4 41 1 34 36 0 25.259 0.156 0.000 0.000 0.250 C1 C2 #2 N1 #4 H5 41 1 34 36 0 146.325 0.149 0.000 0.000 0.250 C1 C2 #2 N1 #4 H6 41 1 34 36 0 -86.506 0.102 0.000 0.000 0.250 C2 C3 #3 N2 #5 N3 1 1 67 9 0 -118.870 0.000 0.000 0.000 0.000 C2 C3 #3 N2 #5 O3 1 1 67 32 0 60.143 0.000 0.000 0.000 0.000 C3 C2 #2 C1 #1 O1 1 1 41 32 0 107.588 1.148 0.000 1.263 0.000 C3 C2 #2 C1 #1 O2 1 1 41 32 0 -72.590 1.150 0.000 1.263 0.000 C3 C2 #2 N1 #4 H4 1 1 34 36 0 -88.811 0.088 0.000 0.000 0.187 C3 C2 #2 N1 #4 H5 1 1 34 36 0 32.254 0.082 0.000 0.000 0.187 C3 C2 #2 N1 #4 H6 1 1 34 36 0 159.423 0.049 0.000 0.000 0.187 C3 N2 #5 N3 #6 O4 1 67 9 6 0 178.857 0.005 0.000 12.000 0.000 N1 C2 #2 C1 #1 O1 34 1 41 32 0 -11.016 0.022 0.000 0.600 0.000 N1 C2 #2 C1 #1 O2 34 1 41 32 0 168.807 0.023 0.000 0.600 0.000 N1 C2 #2 C3 #3 N2 34 1 1 67 0 -65.316 0.006 0.000 0.000 0.300 N1 C2 #2 C3 #3 H2 34 1 1 5 0 175.296 0.002 0.692 -0.530 0.278 N1 C2 #2 C3 #3 H3 34 1 1 5 0 52.314 0.237 0.692 -0.530 0.278 N2 C3 #3 C2 #2 H1 67 1 1 5 0 54.879 0.005 0.000 0.000 0.300 N2 N3 #6 O4 #10 H7 67 9 6 21 0 177.229 0.008 0.000 3.600 0.000 N3 N2 #5 C3 #3 H2 9 67 1 5 0 2.717 0.000 0.000 0.000 0.000 N3 N2 #5 C3 #3 H3 9 67 1 5 0 120.009 0.000 0.000 0.000 0.000 O1 C1 #1 C2 #2 H1 32 41 1 5 0 -129.592 -0.099 0.000 0.000 -0.106 O2 C1 #1 C2 #2 H1 32 41 1 5 0 50.230 -0.007 0.000 0.000 -0.106 O3 N2 #5 C3 #3 H2 32 67 1 5 0 -178.269 0.000 0.000 0.000 0.000 O3 N2 #5 C3 #3 H3 32 67 1 5 0 -60.977 0.000 0.000 0.000 0.000 O3 N2 #5 N3 #6 O4 32 67 9 6 0 -0.043 0.000 0.000 12.000 0.000 H1 C2 #2 C3 #3 H2 5 1 1 5 0 -64.509 -0.922 0.284 -1.386 0.314 H1 C2 #2 C3 #3 H3 5 1 1 5 0 172.510 -0.010 0.284 -1.386 0.314 H1 C2 #2 N1 #4 H4 5 1 34 36 0 147.219 0.148 0.000 0.000 0.259 H1 C2 #2 N1 #4 H5 5 1 34 36 0 -91.715 0.141 0.000 0.000 0.259 H1 C2 #2 N1 #4 H6 5 1 34 36 0 35.454 0.093 0.000 0.000 0.259 TOTAL TORSION STRAIN ENERGY = 2.5737 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -21.992 17.281 33.127 -15.846 -41.847 2.574 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #5 C1 #1 3.713 -0.061 0.136 -0.196 44.430 3.915 0.069 N2 #5 N1 #4 2.918 1.031 1.922 -0.891 -53.039 3.866 0.072 N3 #6 C2 #2 3.333 0.066 0.431 -0.364 -7.891 3.867 0.069 N3 #6 N1 #4 4.096 -0.063 0.031 -0.094 18.448 3.841 0.072 O1 #7 C3 #3 3.189 0.148 0.576 -0.428 -6.852 3.795 0.069 O1 #7 N1 #4 2.512 4.187 6.150 -1.963 74.620 3.767 0.072 O2 #8 C3 #3 2.924 0.740 1.487 -0.747 -7.460 3.795 0.069 O2 #8 N1 #4 3.644 -0.069 0.110 -0.179 51.755 3.767 0.072 O2 #8 N2 #5 4.240 -0.050 0.014 -0.064 -51.628 3.738 0.073 O3 #9 C1 #1 4.249 -0.051 0.017 -0.068 -44.304 3.823 0.068 O3 #9 C2 #2 2.824 1.189 2.124 -0.935 -21.777 3.795 0.069 O3 #9 N1 #4 2.628 2.642 4.117 -1.474 66.949 3.767 0.072 O4 #10 C3 #3 3.561 -0.057 0.140 -0.198 -2.301 3.771 0.068 O4 #10 O3 #9 2.532 2.478 3.930 -1.452 20.576 3.590 0.076 H1 #11 N2 #5 2.647 0.469 0.859 -0.390 0.000 3.526 0.030 H1 #11 N3 #6 3.298 -0.027 0.063 -0.090 0.000 3.489 0.031 H1 #11 O1 #7 3.120 -0.023 0.090 -0.113 0.000 3.368 0.034 H1 #11 O2 #8 2.683 0.219 0.520 -0.301 0.000 3.368 0.034 H1 #11 O3 #9 3.113 -0.023 0.092 -0.115 0.000 3.368 0.034 H2 #12 C1 #1 2.642 0.630 1.061 -0.431 0.000 3.633 0.027 H2 #12 N1 #4 3.476 -0.029 0.041 -0.070 0.000 3.563 0.030 H2 #12 N3 #6 2.384 1.422 2.150 -0.728 0.000 3.489 0.031 H2 #12 O1 #7 3.646 -0.029 0.012 -0.041 0.000 3.368 0.034 H2 #12 O2 #8 2.655 0.261 0.583 -0.322 0.000 3.368 0.034 H2 #12 O3 #9 3.250 -0.033 0.054 -0.087 0.000 3.368 0.034 H2 #12 H1 #11 2.605 0.008 0.109 -0.101 0.000 2.970 0.022 H3 #13 C1 #1 2.713 0.453 0.816 -0.364 0.000 3.633 0.027 H3 #13 N1 #4 2.736 0.336 0.665 -0.329 0.000 3.563 0.030 H3 #13 N3 #6 3.024 0.023 0.182 -0.158 0.000 3.489 0.031 H3 #13 O1 #7 3.117 -0.023 0.091 -0.114 0.000 3.368 0.034 H3 #13 O2 #8 3.369 -0.034 0.034 -0.069 0.000 3.368 0.034 H3 #13 O3 #9 2.630 0.304 0.647 -0.343 0.000 3.368 0.034 H3 #13 H1 #11 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022 H4 #14 C1 #1 2.371 0.862 1.416 -0.554 41.943 3.299 0.033 H4 #14 C3 #3 2.876 0.011 0.166 -0.154 3.792 3.276 0.033 H4 #14 O1 #7 1.882 0.268 0.499 -0.231 -69.605 2.494 0.019 H4 #14 H1 #11 2.865 -0.021 0.015 -0.036 0.000 2.792 0.021 H4 #14 H3 #13 2.760 -0.021 0.024 -0.046 0.000 2.792 0.021 H5 #15 C1 #1 3.358 -0.032 0.026 -0.058 29.797 3.299 0.033 H5 #15 C3 #3 2.592 0.236 0.538 -0.302 4.199 3.276 0.033 H5 #15 N2 #5 2.522 -0.017 0.024 -0.041 43.058 2.582 0.017 H5 #15 O3 #9 1.835 0.370 0.641 -0.272 -50.168 2.494 0.019 H5 #15 H1 #11 2.660 -0.019 0.039 -0.058 0.000 2.792 0.021 H5 #15 H3 #13 2.720 -0.021 0.029 -0.050 0.000 2.792 0.021 H6 #16 C1 #1 2.942 -0.002 0.136 -0.138 33.934 3.299 0.033 H6 #16 C3 #3 3.375 -0.032 0.022 -0.054 3.239 3.276 0.033 H6 #16 H1 #11 2.293 0.076 0.228 -0.152 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2H-BENZOCYCLOBUTEN-1-ONE OXIME 981051411 New Structure Name/Conformational Index: DOXZOF RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 -O- N1 #2 N=C C1 #3 C=N C2 #4 CR4R C21 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C61 #10 CB H1 #11 HO H2 #12 HC H2_ #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 N1 #2 9 C1 #3 3 C2 #4 20 C21 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C61 #10 37 H1 #11 21 H2 #12 5 H2_ #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C21 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C61 #10 0.000 H1 #11 0.000 H2 #12 0.000 H2_ #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.337 N1 #2 -0.513 C1 #3 0.311 C2 #4 0.161 C21 #5 -0.108 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C61 #10 0.086 H1 #11 0.400 H2 #12 0.000 H2_ #13 0.000 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H6 #17 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 65.56068 Bond Stretching 1.60707 Angle Bending 25.23738 Out-of-Plane Bending 0.00000 Stretch-Bend -1.22570 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -0.30551 Total Torsion -0.30551 Nonbonded vdW Repulsion 29.12225 vdW Attraction -13.71677 Net vdW 15.40548 Electrostatic 24.84195 RMS gradient = 2.23E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #2 6 9 0 1.399 1.395 0.004 0.006 4.491 O1 #1 H1 #11 6 21 0 0.975 0.972 0.003 0.006 7.794 N1 #2 C1 #3 9 3 0 1.285 1.290 -0.005 0.021 10.077 C1 #3 C2 #4 3 20 0 1.538 1.530 0.008 0.015 3.298 C1 #3 C61 #10 3 37 1 1.423 1.457 -0.034 0.389 4.488 C2 #4 C21 #5 20 37 0 1.511 1.516 -0.005 0.006 3.740 C2 #4 H2 #12 20 5 0 1.094 1.093 0.001 0.000 4.852 C2 #4 H2_ #13 20 5 0 1.094 1.093 0.001 0.000 4.852 C21 #5 C3 #6 37 37 0 1.372 1.374 -0.002 0.001 5.573 C21 #5 C61 #10 37 37 0 1.378 1.374 0.004 0.006 5.573 C3 #6 C4 #7 37 37 0 1.403 1.374 0.029 0.308 5.573 C3 #6 H3 #14 37 5 0 1.084 1.084 0.000 0.000 5.306 C4 #7 C5 #8 37 37 0 1.415 1.374 0.041 0.634 5.573 C4 #7 H4 #15 37 5 0 1.089 1.084 0.005 0.008 5.306 C5 #8 C6 #9 37 37 0 1.396 1.374 0.022 0.186 5.573 C5 #8 H5 #16 37 5 0 1.088 1.084 0.004 0.006 5.306 C6 #9 C61 #10 37 37 0 1.368 1.374 -0.006 0.014 5.573 C6 #9 H6 #17 37 5 0 1.082 1.084 -0.002 0.001 5.306 TOTAL BOND STRAIN ENERGY = 1.6071 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 H1 9 6 21 0 102.216 101.592 0.624 0.009 1.115 O1 N1 #2 C1 6 9 3 0 110.273 106.872 3.401 0.391 1.579 N1 C1 #3 C2 9 3 20 0 131.870 120.437 11.433 2.508 0.951 N1 C1 #3 C61 9 3 37 1 137.327 119.569 17.758 6.038 0.997 C2 C1 #3 C61 20 3 37 7 90.803 89.733 1.070 0.032 1.282 C1 C2 #4 C21 3 20 37 4 83.072 85.619 -2.547 0.200 1.382 C1 C2 #4 H2 3 20 5 0 114.028 112.989 1.039 0.015 0.624 C1 C2 #4 H2_ 3 20 5 0 114.028 112.989 1.039 0.015 0.624 C21 C2 #4 H2 37 20 5 0 116.830 115.670 1.160 0.016 0.552 C21 C2 #4 H2_ 37 20 5 0 116.828 115.670 1.158 0.016 0.552 H2 C2 #4 H2_ 5 20 5 0 109.882 109.107 0.775 0.006 0.439 C2 C21 #5 C3 20 37 37 0 145.800 129.614 16.186 3.790 0.744 C2 C21 #5 C61 20 37 37 4 93.731 93.425 0.306 0.002 1.217 C3 C21 #5 C61 37 37 37 0 120.469 119.977 0.492 0.004 0.669 C21 C3 #6 C4 37 37 37 0 117.002 119.977 -2.975 0.133 0.669 C21 C3 #6 H3 37 37 5 0 121.723 120.571 1.152 0.016 0.563 C4 C3 #6 H3 37 37 5 0 121.276 120.571 0.705 0.006 0.563 C3 C4 #7 C5 37 37 37 0 121.293 119.977 1.316 0.025 0.669 C3 C4 #7 H4 37 37 5 0 119.509 120.571 -1.062 0.014 0.563 C5 C4 #7 H4 37 37 5 0 119.198 120.571 -1.373 0.023 0.563 C4 C5 #8 C6 37 37 37 0 120.820 119.977 0.843 0.010 0.669 C4 C5 #8 H5 37 37 5 0 119.430 120.571 -1.141 0.016 0.563 C6 C5 #8 H5 37 37 5 0 119.750 120.571 -0.821 0.008 0.563 C5 C6 #9 C61 37 37 37 0 115.412 119.977 -4.565 0.315 0.669 C5 C6 #9 H6 37 37 5 0 122.582 120.571 2.011 0.049 0.563 C61 C6 #9 H6 37 37 5 0 122.006 120.571 1.435 0.025 0.563 C1 C61 #10 C21 3 37 37 7 92.394 90.784 1.610 0.074 1.320 C1 C61 #10 C6 3 37 37 1 142.602 114.475 28.127 11.122 0.798 C21 C61 #10 C6 37 37 37 0 125.004 119.977 5.027 0.358 0.669 TOTAL ANGLE STRAIN ENERGY = 25.2374 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 H1 9 6 21 0 102.216 0.624 0.004 0.002 0.300 H1 O1 #1 N1 21 6 9 0 102.216 0.624 0.003 0.001 0.100 O1 N1 #2 C1 6 9 3 0 110.273 3.401 0.004 0.011 0.300 C1 N1 #2 O1 3 9 6 0 110.273 3.401 -0.005 -0.014 0.300 N1 C1 #3 C2 9 3 20 0 131.870 11.433 -0.005 -0.046 0.300 C2 C1 #3 N1 20 3 9 0 131.870 11.433 0.008 0.069 0.300 N1 C1 #3 C61 9 3 37 2 137.327 17.758 -0.005 -0.071 0.300 C61 C1 #3 N1 37 3 9 2 137.327 17.758 -0.034 -0.449 0.300 C2 C1 #3 C61 20 3 37 10 90.803 1.070 0.008 0.006 0.300 C61 C1 #3 C2 37 3 20 10 90.803 1.070 -0.034 -0.027 0.300 C1 C2 #4 C21 3 20 37 4 83.072 -2.547 0.008 -0.015 0.300 C21 C2 #4 C1 37 20 3 4 83.072 -2.547 -0.005 0.009 0.300 C1 C2 #4 H2 3 20 5 0 114.028 1.039 0.008 -0.001 -0.049 H2 C2 #4 C1 5 20 3 0 114.028 1.039 0.001 0.000 0.171 C1 C2 #4 H2_ 3 20 5 0 114.028 1.039 0.008 -0.001 -0.049 H2_ C2 #4 C1 5 20 3 0 114.028 1.039 0.001 0.000 0.171 C21 C2 #4 H2 37 20 5 0 116.830 1.160 -0.005 -0.004 0.300 H2 C2 #4 C21 5 20 37 0 116.830 1.160 0.001 0.000 0.100 C21 C2 #4 H2_ 37 20 5 0 116.828 1.158 -0.005 -0.004 0.300 H2_ C2 #4 C21 5 20 37 0 116.828 1.158 0.001 0.000 0.100 H2 C2 #4 H2_ 5 20 5 0 109.882 0.775 0.001 0.000 0.182 H2_ C2 #4 H2 5 20 5 0 109.882 0.775 0.001 0.000 0.182 C2 C21 #5 C3 20 37 37 0 145.800 16.186 -0.005 -0.059 0.300 C3 C21 #5 C2 37 37 20 0 145.800 16.186 -0.002 -0.021 0.300 C2 C21 #5 C61 20 37 37 4 93.731 0.306 -0.005 -0.001 0.300 C61 C21 #5 C2 37 37 20 4 93.731 0.306 0.004 0.001 0.300 C3 C21 #5 C61 37 37 37 0 120.469 0.492 -0.002 0.001 -0.411 C61 C21 #5 C3 37 37 37 0 120.469 0.492 0.004 -0.002 -0.411 C21 C3 #6 C4 37 37 37 0 117.002 -2.975 -0.002 -0.005 -0.411 C4 C3 #6 C21 37 37 37 0 117.002 -2.975 0.029 0.088 -0.411 C21 C3 #6 H3 37 37 5 0 121.723 1.152 -0.002 -0.001 0.250 H3 C3 #6 C21 5 37 37 0 121.723 1.152 0.000 0.000 0.279 C4 C3 #6 H3 37 37 5 0 121.276 0.705 0.029 0.013 0.250 H3 C3 #6 C4 5 37 37 0 121.276 0.705 0.000 0.000 0.279 C3 C4 #7 C5 37 37 37 0 121.293 1.316 0.029 -0.039 -0.411 C5 C4 #7 C3 37 37 37 0 121.293 1.316 0.041 -0.056 -0.411 C3 C4 #7 H4 37 37 5 0 119.509 -1.062 0.029 -0.019 0.250 H4 C4 #7 C3 5 37 37 0 119.509 -1.062 0.005 -0.003 0.279 C5 C4 #7 H4 37 37 5 0 119.198 -1.373 0.041 -0.036 0.250 H4 C4 #7 C5 5 37 37 0 119.198 -1.373 0.005 -0.004 0.279 C4 C5 #8 C6 37 37 37 0 120.820 0.843 0.041 -0.036 -0.411 C6 C5 #8 C4 37 37 37 0 120.820 0.843 0.022 -0.019 -0.411 C4 C5 #8 H5 37 37 5 0 119.430 -1.141 0.041 -0.030 0.250 H5 C5 #8 C4 5 37 37 0 119.430 -1.141 0.004 -0.003 0.279 C6 C5 #8 H5 37 37 5 0 119.750 -0.821 0.022 -0.011 0.250 H5 C5 #8 C6 5 37 37 0 119.750 -0.821 0.004 -0.002 0.279 C5 C6 #9 C61 37 37 37 0 115.412 -4.565 0.022 0.104 -0.411 C61 C6 #9 C5 37 37 37 0 115.412 -4.565 -0.006 -0.027 -0.411 C5 C6 #9 H6 37 37 5 0 122.582 2.011 0.022 0.028 0.250 H6 C6 #9 C5 5 37 37 0 122.582 2.011 -0.002 -0.003 0.279 C61 C6 #9 H6 37 37 5 0 122.006 1.435 -0.006 -0.005 0.250 H6 C6 #9 C61 5 37 37 0 122.006 1.435 -0.002 -0.002 0.279 C1 C61 #10 C21 3 37 37 9 92.394 1.610 -0.034 -0.041 0.300 C21 C61 #10 C1 37 37 3 9 92.394 1.610 0.004 0.005 0.300 C1 C61 #10 C6 3 37 37 1 142.602 28.127 -0.034 -0.425 0.179 C6 C61 #10 C1 37 37 3 1 142.602 28.127 -0.006 -0.089 0.217 C21 C61 #10 C6 37 37 37 0 125.004 5.027 0.004 -0.020 -0.411 C6 C61 #10 C21 37 37 37 0 125.004 5.027 -0.006 0.030 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = -1.2257 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C61 #10 9 3 20 37 0.000 0.000 0.130 N1 C1 C61 C2 #4 9 3 37 20 0.000 0.000 0.130 C2 C1 C61 N1 #2 20 3 37 9 0.000 0.000 0.130 C2 C21 C3 C61 #10 20 37 37 37 0.000 0.000 0.035 C2 C21 C61 C3 #6 20 37 37 37 0.000 0.000 0.035 C3 C21 C61 C2 #4 37 37 37 20 0.000 0.000 0.035 C21 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015 C21 C3 H3 C4 #7 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C21 #5 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015 C5 C6 C61 H6 #17 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C61 #10 37 37 5 37 0.000 0.000 0.015 C61 C6 H6 C5 #8 37 37 5 37 0.000 0.000 0.015 C1 C61 C21 C6 #9 3 37 37 37 0.000 0.000 0.027 C1 C61 C6 C21 #5 3 37 37 37 0.000 0.000 0.027 C21 C61 C6 C1 #3 37 37 37 3 0.000 0.000 0.027 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #2 C1 #3 C2 6 9 3 20 0 -179.997 0.000 0.000 16.000 0.000 O1 N1 #2 C1 #3 C61 6 9 3 37 0 -0.014 0.000 0.000 16.000 0.000 N1 C1 #3 C2 #4 C21 9 3 20 37 0 179.991 0.000 0.000 0.000 -0.300 N1 C1 #3 C2 #4 H2 9 3 20 5 0 -63.673 -0.003 0.000 0.000 -0.300 N1 C1 #3 C2 #4 H2_ 9 3 20 5 0 63.657 -0.003 0.000 0.000 -0.300 N1 C1 #3 C61 #10 C21 9 3 37 37 1 -179.990 0.000 0.000 2.500 0.000 N1 C1 #3 C61 #10 C6 9 3 37 37 1 0.019 0.000 0.000 2.500 0.000 C1 N1 #2 O1 #1 H1 3 9 6 21 0 -179.991 0.000 0.000 3.600 0.000 C1 C2 #4 C21 #5 C3 3 20 37 37 0 179.996 0.000 0.000 0.000 0.000 C1 C2 #4 C21 #5 C61 3 20 37 37 4 -0.002 0.000 0.000 0.000 0.000 C1 C61 #10 C21 #5 C2 3 37 37 20 4 0.002 0.000 0.000 6.000 0.000 C1 C61 #10 C21 #5 C3 3 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 C1 C61 #10 C6 #9 C5 3 37 37 37 0 179.995 0.000 0.000 7.000 0.000 C1 C61 #10 C6 #9 H6 3 37 37 5 0 -0.012 0.000 0.000 7.000 0.000 C2 C1 #3 C61 #10 C21 20 3 37 37 4 -0.002 0.000 0.000 1.800 0.000 C2 C1 #3 C61 #10 C6 20 3 37 37 1 -179.994 0.000 0.000 2.500 0.000 C2 C21 #5 C3 #6 C4 20 37 37 37 0 -179.996 0.000 0.000 7.000 0.000 C2 C21 #5 C3 #6 H3 20 37 37 5 0 0.003 0.000 0.000 7.000 0.000 C2 C21 #5 C61 #10 C6 20 37 37 37 0 179.996 0.000 0.000 7.000 0.000 C21 C2 #4 C1 #3 C61 37 20 3 37 4 0.002 -0.300 0.000 0.000 -0.300 C21 C3 #6 C4 #7 C5 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C21 C3 #6 C4 #7 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C21 C61 #10 C6 #9 C5 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C21 C61 #10 C6 #9 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C3 C21 #5 C2 #4 H2 37 37 20 5 0 66.531 0.000 0.000 0.000 0.000 C3 C21 #5 C2 #4 H2_ 37 37 20 5 0 -66.538 0.000 0.000 0.000 0.000 C3 C21 #5 C61 #10 C6 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.008 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C4 C3 #6 C21 #5 C61 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 C61 37 37 37 37 0 -0.008 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 H3 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 C6 C5 #8 C4 #7 H4 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C61 C1 #3 C2 #4 H2 37 3 20 5 2 116.338 0.000 0.000 0.000 0.000 C61 C1 #3 C2 #4 H2_ 37 3 20 5 2 -116.331 0.000 0.000 0.000 0.000 C61 C21 #5 C2 #4 H2 37 37 20 5 0 -113.467 0.000 0.000 0.000 0.000 C61 C21 #5 C2 #4 H2_ 37 37 20 5 0 113.463 0.000 0.000 0.000 0.000 C61 C21 #5 C3 #6 H3 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C61 C6 #9 C5 #8 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 H3 C3 #6 C4 #7 H4 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 H4 C4 #7 C5 #8 H5 5 37 37 5 0 -0.007 0.000 0.000 7.000 0.000 H5 C5 #8 C6 #9 H6 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.3055 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 40.247 15.405 29.122 -13.717 24.842 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #1 3.723 -0.068 0.080 -0.148 -3.582 3.771 0.068 C21 #5 O1 #1 4.015 -0.062 0.049 -0.110 2.973 3.936 0.063 C21 #5 N1 #2 3.307 0.228 0.696 -0.469 4.111 4.015 0.066 C3 #6 C1 #3 3.367 0.237 0.715 -0.478 -3.398 4.095 0.067 C4 #7 C1 #3 4.031 -0.067 0.082 -0.148 -3.794 4.095 0.067 C4 #7 C2 #4 3.876 -0.059 0.125 -0.184 -1.532 4.075 0.067 C5 #8 C1 #3 3.757 -0.038 0.197 -0.235 -3.050 4.095 0.067 C5 #8 C2 #4 4.152 -0.065 0.052 -0.118 -1.909 4.075 0.067 C5 #8 C21 #5 2.761 4.453 6.454 -2.001 1.435 4.193 0.068 C6 #9 O1 #1 3.212 0.259 0.729 -0.470 5.147 3.936 0.063 C6 #9 N1 #2 3.455 0.068 0.421 -0.353 5.468 4.015 0.066 C6 #9 C2 #4 3.467 0.101 0.481 -0.380 -1.710 4.075 0.067 C6 #9 C3 #6 2.859 3.158 4.761 -1.603 1.926 4.193 0.068 C61 #10 O1 #1 2.837 1.592 2.631 -1.040 -2.506 3.936 0.063 C61 #10 C4 #7 2.708 5.320 7.578 -2.259 -1.167 4.193 0.068 H1 #11 C1 #3 2.977 -0.010 0.118 -0.128 10.228 3.299 0.033 H2 #12 N1 #2 3.022 0.024 0.183 -0.159 0.000 3.489 0.031 H2 #12 C3 #6 3.287 0.019 0.143 -0.125 0.000 3.793 0.025 H2 #12 C61 #10 2.881 0.323 0.615 -0.292 0.000 3.793 0.025 H2_ #13 N1 #2 3.022 0.024 0.183 -0.159 0.000 3.489 0.031 H2_ #13 C3 #6 3.287 0.019 0.143 -0.125 0.000 3.793 0.025 H2_ #13 C61 #10 2.881 0.324 0.616 -0.292 0.000 3.793 0.025 H3 #14 C2 #4 3.193 0.002 0.124 -0.122 1.855 3.599 0.028 H3 #14 C5 #8 3.443 -0.010 0.082 -0.092 -1.604 3.793 0.025 H3 #14 C6 #9 3.943 -0.023 0.015 -0.038 -1.871 3.793 0.025 H3 #14 C61 #10 3.380 -0.001 0.103 -0.104 0.939 3.793 0.025 H4 #15 C21 #5 3.357 0.003 0.112 -0.109 -1.184 3.793 0.025 H4 #15 C6 #9 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025 H4 #15 C61 #10 3.797 -0.025 0.024 -0.049 1.116 3.793 0.025 H4 #15 H3 #14 2.502 0.044 0.175 -0.132 2.196 2.970 0.022 H5 #16 C21 #5 3.848 -0.024 0.020 -0.045 -1.380 3.793 0.025 H5 #16 C3 #6 3.432 -0.009 0.086 -0.094 -1.609 3.793 0.025 H5 #16 C61 #10 3.335 0.007 0.121 -0.114 0.951 3.793 0.025 H5 #16 H4 #15 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H6 #17 O1 #1 2.832 0.052 0.252 -0.201 -5.825 3.325 0.035 H6 #17 N1 #2 3.510 -0.031 0.029 -0.060 -7.178 3.489 0.031 H6 #17 C1 #3 3.073 0.050 0.213 -0.163 3.718 3.633 0.027 H6 #17 C21 #5 3.413 -0.006 0.092 -0.098 -1.165 3.793 0.025 H6 #17 C3 #6 3.941 -0.023 0.015 -0.038 -1.872 3.793 0.025 H6 #17 C4 #7 3.440 -0.010 0.083 -0.093 -1.605 3.793 0.025 H6 #17 H5 #16 2.519 0.036 0.162 -0.126 2.182 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-DIFLUORONITROACETYL-2,2-DIMETHYLHYDRAZINE 981051411 New Structure Name/Conformational Index: DOZFON ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL F1 #1 F F2 #2 F O1 #3 O=CN O2 #4 O2N O3 #5 O2N N1 #6 NC=O N2 #7 NR+ N3 #8 NO2 C1 #9 C=ON C2 #10 CR C3 #11 CR C4 #12 CR H2 #13 HNR+ H31 #14 HC H32 #15 HC H33 #16 HC H41 #17 HC H42 #18 HC H43 #19 HC H1 #20 HNCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE F1 #1 11 F2 #2 11 O1 #3 7 O2 #4 32 O3 #5 32 N1 #6 10 N2 #7 34 N3 #8 45 C1 #9 3 C2 #10 1 C3 #11 1 C4 #12 1 H2 #13 36 H31 #14 5 H32 #15 5 H33 #16 5 H41 #17 5 H42 #18 5 H43 #19 5 H1 #20 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE F1 #1 0.000 F2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 N1 #6 0.000 N2 #7 1.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 H2 #13 0.000 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H1 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE F1 #1 -0.340 F2 #2 -0.340 O1 #3 -0.570 O2 #4 -0.520 O3 #5 -0.520 N1 #6 -0.183 N2 #7 -0.703 N3 #8 0.800 C1 #9 0.569 C2 #10 0.981 C3 #11 0.503 C4 #12 0.503 H2 #13 0.450 H31 #14 0.000 H32 #15 0.000 H33 #16 0.000 H41 #17 0.000 H42 #18 0.000 H43 #19 0.000 H1 #20 0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 167.54963 Bond Stretching 2.81164 Angle Bending 7.92915 Out-of-Plane Bending -0.81173 Stretch-Bend 1.23432 Bond Torsion Rotatable Bonds 4.63413 Ring Bonds 0.00000 Total Torsion 4.63413 Nonbonded vdW Repulsion 27.42861 vdW Attraction -16.44027 Net vdW 10.98834 Electrostatic 140.76379 RMS gradient = 3.13E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- F1 #1 C2 #10 11 1 0 1.363 1.360 0.003 0.003 6.011 F2 #2 C2 #10 11 1 0 1.353 1.360 -0.007 0.019 6.011 O1 #3 C1 #9 7 3 0 1.233 1.222 0.011 0.113 12.950 O2 #4 N3 #8 32 45 0 1.236 1.233 0.003 0.008 9.420 O3 #5 N3 #8 32 45 0 1.247 1.233 0.014 0.135 9.420 N1 #6 N2 #7 10 34 0 1.446 1.375 0.071 1.255 3.960 N1 #6 C1 #9 10 3 0 1.406 1.369 0.037 0.533 5.829 N1 #6 H1 #20 10 28 0 1.027 1.015 0.012 0.068 6.663 N2 #7 C3 #11 34 1 0 1.496 1.480 0.016 0.070 3.844 N2 #7 C4 #12 34 1 0 1.499 1.480 0.019 0.101 3.844 N2 #7 H2 #13 34 36 0 1.045 1.028 0.017 0.125 6.163 N3 #8 C2 #10 45 1 0 1.509 1.480 0.029 0.214 3.844 C1 #9 C2 #10 3 1 0 1.516 1.492 0.024 0.167 4.190 C3 #11 H31 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #11 H32 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #11 H33 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #12 H41 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #12 H42 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #12 H43 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.8116 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #6 C1 34 10 3 0 114.346 112.201 2.145 0.124 1.251 N2 N1 #6 H1 34 10 28 0 118.350 113.000 5.350 0.457 0.757 C1 N1 #6 H1 3 10 28 0 120.762 120.277 0.485 0.003 0.575 N1 N2 #7 C3 10 34 1 0 107.615 104.291 3.324 0.328 1.388 N1 N2 #7 C4 10 34 1 0 108.496 104.291 4.205 0.522 1.388 N1 N2 #7 H2 10 34 36 0 107.429 108.000 -0.571 0.006 0.828 C3 N2 #7 C4 1 34 1 0 115.295 112.251 3.044 0.171 0.862 C3 N2 #7 H2 1 34 36 0 108.929 111.206 -2.277 0.066 0.576 C4 N2 #7 H2 1 34 36 0 108.803 111.206 -2.403 0.074 0.576 O2 N3 #8 O3 32 45 32 0 124.928 128.036 -3.108 0.317 1.467 O2 N3 #8 C2 32 45 1 0 119.382 118.182 1.200 0.039 1.260 O3 N3 #8 C2 32 45 1 0 115.675 118.182 -2.507 0.177 1.260 O1 C1 #9 N1 7 3 10 0 119.199 127.152 -7.953 1.327 0.907 O1 C1 #9 C2 7 3 1 0 126.045 124.410 1.635 0.054 0.938 N1 C1 #9 C2 10 3 1 0 114.734 112.735 1.999 0.085 0.984 F1 C2 #10 F2 11 1 11 0 108.671 106.081 2.590 0.237 1.638 F1 C2 #10 N3 11 1 45 0 104.890 100.991 3.899 0.502 1.550 F1 C2 #10 C1 11 1 3 0 112.976 110.328 2.648 0.179 1.189 F2 C2 #10 N3 11 1 45 0 108.216 100.991 7.225 1.684 1.550 F2 C2 #10 C1 11 1 3 0 115.956 110.328 5.628 0.793 1.189 N3 C2 #10 C1 45 1 3 0 105.401 104.281 1.120 0.033 1.221 N2 C3 #11 H31 34 1 5 0 107.657 106.224 1.433 0.039 0.872 N2 C3 #11 H32 34 1 5 0 108.292 106.224 2.068 0.081 0.872 N2 C3 #11 H33 34 1 5 0 108.967 106.224 2.743 0.141 0.872 H31 C3 #11 H32 5 1 5 0 109.933 108.836 1.097 0.013 0.516 H31 C3 #11 H33 5 1 5 0 110.683 108.836 1.847 0.038 0.516 H32 C3 #11 H33 5 1 5 0 111.204 108.836 2.368 0.062 0.516 N2 C4 #12 H41 34 1 5 0 108.943 106.224 2.719 0.139 0.872 N2 C4 #12 H42 34 1 5 0 108.295 106.224 2.071 0.081 0.872 N2 C4 #12 H43 34 1 5 0 107.593 106.224 1.369 0.035 0.872 H41 C4 #12 H42 5 1 5 0 111.232 108.836 2.396 0.064 0.516 H41 C4 #12 H43 5 1 5 0 110.707 108.836 1.871 0.039 0.516 H42 C4 #12 H43 5 1 5 0 109.962 108.836 1.126 0.014 0.516 TOTAL ANGLE STRAIN ENERGY = 7.9292 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #6 C1 34 10 3 0 114.346 2.145 0.071 0.115 0.300 C1 N1 #6 N2 3 10 34 0 114.346 2.145 0.037 0.060 0.300 N2 N1 #6 H1 34 10 28 0 118.350 5.350 0.071 0.287 0.300 H1 N1 #6 N2 28 10 34 0 118.350 5.350 0.012 0.016 0.100 C1 N1 #6 H1 3 10 28 0 120.762 0.485 0.037 0.006 0.137 H1 N1 #6 C1 28 10 3 0 120.762 0.485 0.012 0.001 0.066 N1 N2 #7 C3 10 34 1 0 107.615 3.324 0.071 0.178 0.300 C3 N2 #7 N1 1 34 10 0 107.615 3.324 0.016 0.041 0.300 N1 N2 #7 C4 10 34 1 0 108.496 4.205 0.071 0.226 0.300 C4 N2 #7 N1 1 34 10 0 108.496 4.205 0.019 0.062 0.300 N1 N2 #7 H2 10 34 36 0 107.429 -0.571 0.071 -0.031 0.300 H2 N2 #7 N1 36 34 10 0 107.429 -0.571 0.017 -0.002 0.100 C3 N2 #7 C4 1 34 1 0 115.295 3.044 0.016 0.025 0.202 C4 N2 #7 C3 1 34 1 0 115.295 3.044 0.019 0.030 0.202 C3 N2 #7 H2 1 34 36 0 108.929 -2.277 0.016 -0.015 0.160 H2 N2 #7 C3 36 34 1 0 108.929 -2.277 0.017 0.001 -0.009 C4 N2 #7 H2 1 34 36 0 108.803 -2.403 0.019 -0.019 0.160 H2 N2 #7 C4 36 34 1 0 108.803 -2.403 0.017 0.001 -0.009 O2 N3 #8 O3 32 45 32 0 124.928 -3.108 0.003 -0.008 0.300 O3 N3 #8 O2 32 45 32 0 124.928 -3.108 0.014 -0.034 0.300 O2 N3 #8 C2 32 45 1 0 119.382 1.200 0.003 0.003 0.300 C2 N3 #8 O2 1 45 32 0 119.382 1.200 0.029 0.026 0.300 O3 N3 #8 C2 32 45 1 0 115.675 -2.507 0.014 -0.027 0.300 C2 N3 #8 O3 1 45 32 0 115.675 -2.507 0.029 -0.054 0.300 O1 C1 #9 N1 7 3 10 0 119.199 -7.953 0.011 -0.171 0.771 N1 C1 #9 O1 10 3 7 0 119.199 -7.953 0.037 -0.261 0.353 O1 C1 #9 C2 7 3 1 0 126.045 1.635 0.011 0.039 0.856 C2 C1 #9 O1 1 3 7 0 126.045 1.635 0.024 0.015 0.154 N1 C1 #9 C2 10 3 1 0 114.734 1.999 0.037 0.136 0.732 C2 C1 #9 N1 1 3 10 0 114.734 1.999 0.024 0.027 0.223 F1 C2 #10 F2 11 1 11 0 108.671 2.590 0.003 0.010 0.586 F2 C2 #10 F1 11 1 11 0 108.671 2.590 -0.007 -0.025 0.586 F1 C2 #10 N3 11 1 45 0 104.890 3.899 0.003 0.008 0.300 N3 C2 #10 F1 45 1 11 0 104.890 3.899 0.029 0.084 0.300 F1 C2 #10 C1 11 1 3 0 112.976 2.648 0.003 0.005 0.300 C1 C2 #10 F1 3 1 11 0 112.976 2.648 0.024 0.048 0.300 F2 C2 #10 N3 11 1 45 0 108.216 7.225 -0.007 -0.036 0.300 N3 C2 #10 F2 45 1 11 0 108.216 7.225 0.029 0.156 0.300 F2 C2 #10 C1 11 1 3 0 115.956 5.628 -0.007 -0.028 0.300 C1 C2 #10 F2 3 1 11 0 115.956 5.628 0.024 0.102 0.300 N3 C2 #10 C1 45 1 3 0 105.401 1.120 0.029 0.024 0.300 C1 C2 #10 N3 3 1 45 0 105.401 1.120 0.024 0.020 0.300 N2 C3 #11 H31 34 1 5 0 107.657 1.433 0.016 0.020 0.342 H31 C3 #11 N2 5 1 34 0 107.657 1.433 0.000 0.000 -0.003 N2 C3 #11 H32 34 1 5 0 108.292 2.068 0.016 0.029 0.342 H32 C3 #11 N2 5 1 34 0 108.292 2.068 0.001 0.000 -0.003 N2 C3 #11 H33 34 1 5 0 108.967 2.743 0.016 0.038 0.342 H33 C3 #11 N2 5 1 34 0 108.967 2.743 0.001 0.000 -0.003 H31 C3 #11 H32 5 1 5 0 109.933 1.097 0.000 0.000 0.115 H32 C3 #11 H31 5 1 5 0 109.933 1.097 0.001 0.000 0.115 H31 C3 #11 H33 5 1 5 0 110.683 1.847 0.000 0.000 0.115 H33 C3 #11 H31 5 1 5 0 110.683 1.847 0.001 0.000 0.115 H32 C3 #11 H33 5 1 5 0 111.204 2.368 0.001 0.001 0.115 H33 C3 #11 H32 5 1 5 0 111.204 2.368 0.001 0.001 0.115 N2 C4 #12 H41 34 1 5 0 108.943 2.719 0.019 0.046 0.342 H41 C4 #12 N2 5 1 34 0 108.943 2.719 0.001 0.000 -0.003 N2 C4 #12 H42 34 1 5 0 108.295 2.071 0.019 0.035 0.342 H42 C4 #12 N2 5 1 34 0 108.295 2.071 0.000 0.000 -0.003 N2 C4 #12 H43 34 1 5 0 107.593 1.369 0.019 0.023 0.342 H43 C4 #12 N2 5 1 34 0 107.593 1.369 0.000 0.000 -0.003 H41 C4 #12 H42 5 1 5 0 111.232 2.396 0.001 0.001 0.115 H42 C4 #12 H41 5 1 5 0 111.232 2.396 0.000 0.000 0.115 H41 C4 #12 H43 5 1 5 0 110.707 1.871 0.001 0.000 0.115 H43 C4 #12 H41 5 1 5 0 110.707 1.871 0.000 0.000 0.115 H42 C4 #12 H43 5 1 5 0 109.962 1.126 0.000 0.000 0.115 H43 C4 #12 H42 5 1 5 0 109.962 1.126 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2343 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 H1 #20 34 10 3 28 -24.496 -0.263 -0.020 N2 N1 H1 C1 #9 34 10 28 3 25.420 -0.283 -0.020 C1 N1 H1 N2 #7 3 10 28 34 -26.080 -0.298 -0.020 O2 N3 O3 C2 #10 32 45 32 1 -1.300 0.006 0.150 O2 N3 C2 O3 #5 32 45 1 32 1.224 0.005 0.150 O3 N3 C2 O2 #4 32 45 1 32 -1.183 0.005 0.150 O1 C1 N1 C2 #10 7 3 10 1 1.427 0.006 0.129 O1 C1 C2 N1 #6 7 3 1 10 -1.541 0.007 0.129 N1 C1 C2 O1 #3 10 3 1 7 1.372 0.005 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8117 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ F1 C2 #10 N3 #8 O2 11 1 45 32 0 117.797 0.100 0.000 0.000 0.100 F1 C2 #10 N3 #8 O3 11 1 45 32 0 -63.561 0.001 0.000 0.000 0.100 F1 C2 #10 C1 #9 O1 11 1 3 7 0 -154.230 0.232 0.000 0.400 0.400 F1 C2 #10 C1 #9 N1 11 1 3 10 0 27.467 0.255 0.000 0.400 0.300 F2 C2 #10 N3 #8 O2 11 1 45 32 0 1.933 0.100 0.000 0.000 0.100 F2 C2 #10 N3 #8 O3 11 1 45 32 0 -179.425 0.000 0.000 0.000 0.100 F2 C2 #10 C1 #9 O1 11 1 3 7 0 -27.852 0.310 0.000 0.400 0.400 F2 C2 #10 C1 #9 N1 11 1 3 10 0 153.845 0.198 0.000 0.400 0.300 O1 C1 #9 N1 #6 N2 7 3 10 34 0 -9.438 0.161 0.000 6.000 0.000 O1 C1 #9 N1 #6 H1 7 3 10 28 0 -160.587 0.483 1.435 4.975 -0.454 O1 C1 #9 C2 #10 N3 7 3 1 45 0 91.798 0.618 0.000 0.400 0.400 O2 N3 #8 C2 #10 C1 32 45 1 3 0 -122.718 0.099 0.000 0.000 0.100 O3 N3 #8 C2 #10 C1 32 45 1 3 0 55.924 0.001 0.000 0.000 0.100 N1 N2 #7 C3 #11 H31 10 34 1 5 0 -178.215 0.001 0.000 0.000 0.250 N1 N2 #7 C3 #11 H32 10 34 1 5 0 -59.396 0.000 0.000 0.000 0.250 N1 N2 #7 C3 #11 H33 10 34 1 5 0 61.696 0.000 0.000 0.000 0.250 N1 N2 #7 C4 #12 H41 10 34 1 5 0 -61.521 0.000 0.000 0.000 0.250 N1 N2 #7 C4 #12 H42 10 34 1 5 0 59.593 0.000 0.000 0.000 0.250 N1 N2 #7 C4 #12 H43 10 34 1 5 0 178.413 0.000 0.000 0.000 0.250 N1 C1 #9 C2 #10 N3 10 3 1 45 0 -86.505 0.521 0.000 0.400 0.300 N2 N1 #6 C1 #9 C2 34 10 3 1 0 168.990 0.219 0.000 6.000 0.000 C1 N1 #6 N2 #7 C3 3 10 34 1 0 127.960 0.000 0.000 0.000 0.000 C1 N1 #6 N2 #7 C4 3 10 34 1 0 -106.665 0.000 0.000 0.000 0.000 C1 N1 #6 N2 #7 H2 3 10 34 36 0 10.803 0.000 0.000 0.000 0.000 C2 C1 #9 N1 #6 H1 1 3 10 28 0 17.841 1.328 -0.294 5.805 1.342 C3 N2 #7 N1 #6 H1 1 34 10 28 0 -80.149 0.000 0.000 0.000 0.000 C3 N2 #7 C4 #12 H41 1 34 1 5 0 59.213 0.000 0.000 0.000 0.247 C3 N2 #7 C4 #12 H42 1 34 1 5 0 -179.673 0.000 0.000 0.000 0.247 C3 N2 #7 C4 #12 H43 1 34 1 5 0 -60.854 0.000 0.000 0.000 0.247 C4 N2 #7 N1 #6 H1 1 34 10 28 0 45.227 0.000 0.000 0.000 0.000 C4 N2 #7 C3 #11 H31 1 34 1 5 0 60.573 0.000 0.000 0.000 0.247 C4 N2 #7 C3 #11 H32 1 34 1 5 0 179.392 0.000 0.000 0.000 0.247 C4 N2 #7 C3 #11 H33 1 34 1 5 0 -59.516 0.000 0.000 0.000 0.247 H2 N2 #7 N1 #6 H1 36 34 10 28 0 162.694 0.000 0.000 0.000 0.000 H2 N2 #7 C3 #11 H31 36 34 1 5 0 -62.039 0.001 0.000 0.000 0.259 H2 N2 #7 C3 #11 H32 36 34 1 5 0 56.779 0.002 0.000 0.000 0.259 H2 N2 #7 C3 #11 H33 36 34 1 5 0 177.872 0.001 0.000 0.000 0.259 H2 N2 #7 C4 #12 H41 36 34 1 5 0 -178.107 0.001 0.000 0.000 0.259 H2 N2 #7 C4 #12 H42 36 34 1 5 0 -56.993 0.002 0.000 0.000 0.259 H2 N2 #7 C4 #12 H43 36 34 1 5 0 61.826 0.001 0.000 0.000 0.259 TOTAL TORSION STRAIN ENERGY = 4.6341 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 156.386 10.988 27.429 -16.440 140.764 4.634 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 F1 #1 3.537 -0.059 0.027 -0.086 13.454 3.287 0.070 O1 #3 F2 #2 2.892 0.020 0.341 -0.321 16.408 3.287 0.070 O2 #4 F1 #1 3.209 -0.058 0.124 -0.183 13.512 3.374 0.066 O2 #4 F2 #2 2.547 0.939 1.752 -0.813 16.954 3.374 0.066 O2 #4 O1 #3 3.873 -0.062 0.025 -0.087 25.088 3.559 0.076 O3 #5 F1 #1 2.727 0.326 0.851 -0.525 15.857 3.374 0.066 O3 #5 F2 #2 3.452 -0.064 0.049 -0.113 12.573 3.374 0.066 O3 #5 O1 #3 3.632 -0.074 0.059 -0.133 26.734 3.559 0.076 N1 #6 F1 #1 2.704 0.751 1.418 -0.667 5.627 3.568 0.055 N1 #6 F2 #2 3.630 -0.055 0.044 -0.099 4.211 3.568 0.055 N1 #6 O2 #4 4.294 -0.048 0.013 -0.061 7.274 3.767 0.072 N1 #6 O3 #5 2.924 0.695 1.441 -0.746 10.626 3.767 0.072 N2 #7 O1 #3 2.622 2.270 3.602 -1.331 37.347 3.717 0.070 N2 #7 O3 #5 3.925 -0.068 0.042 -0.110 30.538 3.767 0.072 N3 #8 O1 #3 3.191 0.152 0.573 -0.421 -35.032 3.805 0.067 N3 #8 N1 #6 3.130 0.527 1.190 -0.663 -11.464 3.962 0.072 N3 #8 N2 #7 4.277 -0.060 0.027 -0.087 -43.152 3.962 0.072 C1 #9 O2 #4 3.367 0.017 0.329 -0.312 -21.563 3.823 0.068 C1 #9 O3 #5 2.751 1.768 2.913 -1.145 -26.306 3.823 0.068 C2 #10 N2 #7 3.761 -0.065 0.116 -0.181 -45.078 3.914 0.070 C3 #11 O1 #3 3.725 -0.067 0.072 -0.138 -25.219 3.747 0.067 C3 #11 C1 #9 3.473 0.025 0.344 -0.319 20.230 3.961 0.068 C4 #12 O1 #3 3.563 -0.059 0.126 -0.185 -26.350 3.747 0.067 C4 #12 O3 #5 3.801 -0.069 0.068 -0.137 -22.556 3.795 0.069 C4 #12 N3 #8 4.506 -0.048 0.014 -0.062 29.324 3.984 0.070 C4 #12 C1 #9 3.311 0.166 0.600 -0.434 21.206 3.961 0.068 C4 #12 C2 #10 4.482 -0.045 0.013 -0.058 36.165 3.938 0.068 H2 #13 O1 #3 2.069 0.033 0.145 -0.112 -40.202 2.443 0.019 H2 #13 C1 #9 2.366 0.885 1.447 -0.562 26.400 3.299 0.033 H31 #14 N1 #6 3.315 -0.021 0.074 -0.095 0.000 3.563 0.030 H31 #14 C4 #12 2.762 0.319 0.631 -0.312 0.000 3.599 0.028 H31 #14 H2 #13 2.407 0.020 0.131 -0.111 0.000 2.792 0.021 H32 #15 O1 #3 3.590 -0.029 0.011 -0.040 0.000 3.280 0.036 H32 #15 N1 #6 2.590 0.686 1.154 -0.468 0.000 3.563 0.030 H32 #15 C1 #9 3.410 -0.022 0.061 -0.083 0.000 3.633 0.027 H32 #15 C4 #12 3.447 -0.026 0.048 -0.074 0.000 3.599 0.028 H32 #15 H2 #13 2.383 0.029 0.148 -0.119 0.000 2.792 0.021 H33 #16 N1 #6 2.619 0.598 1.034 -0.436 0.000 3.563 0.030 H33 #16 C4 #12 2.774 0.299 0.602 -0.303 0.000 3.599 0.028 H41 #17 N1 #6 2.636 0.551 0.969 -0.418 0.000 3.563 0.030 H41 #17 C1 #9 3.792 -0.026 0.016 -0.041 0.000 3.633 0.027 H41 #17 C3 #11 2.773 0.302 0.607 -0.305 0.000 3.599 0.028 H41 #17 H31 #14 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022 H41 #17 H33 #16 2.567 0.019 0.130 -0.112 0.000 2.970 0.022 H42 #18 O1 #3 3.303 -0.036 0.033 -0.069 0.000 3.280 0.036 H42 #18 O3 #5 3.195 -0.030 0.067 -0.097 0.000 3.368 0.034 H42 #18 N1 #6 2.610 0.623 1.067 -0.445 0.000 3.563 0.030 H42 #18 N3 #8 3.898 -0.025 0.013 -0.037 0.000 3.667 0.028 H42 #18 C1 #9 3.127 0.028 0.174 -0.146 0.000 3.633 0.027 H42 #18 C3 #11 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028 H42 #18 H2 #13 2.385 0.028 0.146 -0.118 0.000 2.792 0.021 H43 #19 N1 #6 3.326 -0.022 0.071 -0.093 0.000 3.563 0.030 H43 #19 C3 #11 2.764 0.316 0.627 -0.311 0.000 3.599 0.028 H43 #19 H2 #13 2.405 0.021 0.132 -0.112 0.000 2.792 0.021 H43 #19 H31 #14 2.544 0.026 0.144 -0.118 0.000 2.970 0.022 H43 #19 H33 #16 3.129 -0.020 0.011 -0.031 0.000 2.970 0.022 H1 #20 O3 #5 2.573 -0.018 0.013 -0.030 -24.360 2.494 0.019 H1 #20 N3 #8 3.052 -0.020 0.097 -0.117 31.683 3.321 0.034 H1 #20 C2 #10 2.635 0.178 0.450 -0.272 33.674 3.276 0.033 H1 #20 C3 #11 2.847 0.022 0.187 -0.165 15.999 3.276 0.033 H1 #20 C4 #12 2.614 0.205 0.491 -0.286 17.397 3.276 0.033 H1 #20 H33 #16 2.684 -0.020 0.035 -0.055 0.000 2.792 0.021 H1 #20 H41 #17 2.435 0.012 0.115 -0.103 0.000 2.792 0.021 H1 #20 H42 #18 2.842 -0.021 0.017 -0.038 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: POTASSIUM 3,5-DINITRAMINO-1,2,4-TRIAZOLATE 981051411 New Structure Name/Conformational Index: DOZNIP RING 1 HAS 1 SUBRINGS PI PAIR ON DICOORD N 9 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2N O2 #2 O2N O3 #3 O2N O4 #4 O2N N1 #5 NO2 N2 #6 NC=N N3 #7 N5M N4 #8 N5M N5 #9 N5M N6 #10 NC=N N7 #11 NO2 C1 #12 C5 C2 #13 C5 H1 #14 HNCN H2 #15 HNCN OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 O3 #3 32 O4 #4 32 N1 #5 45 N2 #6 40 N3 #7 76 N4 #8 76 N5 #9 76 N6 #10 40 N7 #11 45 C1 #12 78 C2 #13 78 H1 #14 28 H2 #15 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 -0.333 N4 #8 -0.333 N5 #9 -0.333 N6 #10 0.000 N7 #11 0.000 C1 #12 0.000 C2 #13 0.000 H1 #14 0.000 H2 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.520 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.520 N1 #5 1.044 N2 #6 -0.500 N3 #7 -0.650 N4 #8 -0.650 N5 #9 -0.967 N6 #10 -0.500 N7 #11 1.044 C1 #12 0.729 C2 #13 0.729 H1 #14 0.400 H2 #15 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -239.04491 Bond Stretching 0.46648 Angle Bending 12.99024 Out-of-Plane Bending 0.52777 Stretch-Bend 0.31851 Bond Torsion Rotatable Bonds 22.22389 Ring Bonds 0.03568 Total Torsion 22.25957 Nonbonded vdW Repulsion 23.29323 vdW Attraction -12.42167 Net vdW 10.87156 Electrostatic -286.47904 RMS gradient = 4.50E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #5 32 45 0 1.236 1.233 0.003 0.005 9.420 O2 #2 N1 #5 32 45 0 1.237 1.233 0.004 0.013 9.420 O3 #3 N7 #11 32 45 0 1.237 1.233 0.004 0.011 9.420 O4 #4 N7 #11 32 45 0 1.236 1.233 0.003 0.007 9.420 N1 #5 N2 #6 45 40 0 1.338 1.356 -0.018 0.108 4.305 N2 #6 C1 #12 40 78 0 1.374 1.378 -0.004 0.006 5.900 N2 #6 H2 #15 40 28 0 1.005 1.018 -0.013 0.085 6.576 N3 #7 N4 #8 76 76 0 1.363 1.357 0.006 0.012 4.286 N3 #7 C1 #12 76 78 0 1.346 1.345 0.001 0.000 6.824 N4 #8 C2 #13 76 78 0 1.347 1.345 0.002 0.003 6.824 N5 #9 C1 #12 76 78 0 1.341 1.345 -0.004 0.009 6.824 N5 #9 C2 #13 76 78 0 1.338 1.345 -0.007 0.025 6.824 N6 #10 N7 #11 40 45 0 1.338 1.356 -0.018 0.108 4.305 N6 #10 C2 #13 40 78 0 1.375 1.378 -0.003 0.003 5.900 N6 #10 H1 #14 40 28 0 1.006 1.018 -0.012 0.070 6.576 TOTAL BOND STRAIN ENERGY = 0.4665 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #5 O2 32 45 32 0 126.363 128.036 -1.673 0.091 1.467 O1 N1 #5 N2 32 45 40 0 118.008 116.432 1.576 0.081 1.497 O2 N1 #5 N2 32 45 40 0 114.408 116.432 -2.024 0.136 1.497 N1 N2 #6 C1 45 40 78 0 109.274 105.678 3.596 0.390 1.410 N1 N2 #6 H2 45 40 28 0 115.438 120.000 -4.562 0.317 0.674 C1 N2 #6 H2 78 40 28 0 107.761 119.829 -12.068 2.139 0.618 N4 N3 #7 C1 76 76 78 0 107.085 103.519 3.566 0.406 1.493 N3 N4 #8 C2 76 76 78 0 107.178 103.519 3.659 0.427 1.493 C1 N5 #9 C2 78 76 78 0 107.329 109.421 -2.092 0.120 1.235 N7 N6 #10 C2 45 40 78 0 109.296 105.678 3.618 0.394 1.410 N7 N6 #10 H1 45 40 28 0 114.820 120.000 -5.180 0.411 0.674 C2 N6 #10 H1 78 40 28 0 107.496 119.829 -12.333 2.238 0.618 O3 N7 #11 O4 32 45 32 0 126.291 128.036 -1.745 0.099 1.467 O3 N7 #11 N6 32 45 40 0 114.396 116.432 -2.036 0.138 1.497 O4 N7 #11 N6 32 45 40 0 118.218 116.432 1.786 0.103 1.497 N2 C1 #12 N3 40 78 76 0 131.245 130.150 1.095 0.024 0.930 N2 C1 #12 N5 40 78 76 0 119.574 130.150 -10.576 2.449 0.930 N3 C1 #12 N5 76 78 76 0 109.176 113.179 -4.003 0.449 1.245 N4 C2 #13 N5 76 78 76 0 109.128 113.179 -4.051 0.461 1.245 N4 C2 #13 N6 76 78 40 0 120.303 130.150 -9.847 2.113 0.930 N5 C2 #13 N6 76 78 40 0 130.531 130.150 0.381 0.003 0.930 TOTAL ANGLE STRAIN ENERGY = 12.9902 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #5 O2 32 45 32 0 126.363 -1.673 0.003 -0.003 0.300 O2 N1 #5 O1 32 45 32 0 126.363 -1.673 0.004 -0.006 0.300 O1 N1 #5 N2 32 45 40 0 118.008 1.576 0.003 0.003 0.300 N2 N1 #5 O1 40 45 32 0 118.008 1.576 -0.018 -0.022 0.300 O2 N1 #5 N2 32 45 40 0 114.408 -2.024 0.004 -0.007 0.300 N2 N1 #5 O2 40 45 32 0 114.408 -2.024 -0.018 0.028 0.300 N1 N2 #6 C1 45 40 78 0 109.274 3.596 -0.018 -0.050 0.300 C1 N2 #6 N1 78 40 45 0 109.274 3.596 -0.004 -0.010 0.300 N1 N2 #6 H2 45 40 28 0 115.438 -4.562 -0.018 0.063 0.300 H2 N2 #6 N1 28 40 45 0 115.438 -4.562 -0.013 0.015 0.100 C1 N2 #6 H2 78 40 28 0 107.761 -12.068 -0.004 0.034 0.300 H2 N2 #6 C1 28 40 78 0 107.761 -12.068 -0.013 0.040 0.100 N4 N3 #7 C1 76 76 78 0 107.085 3.566 0.006 0.017 0.300 C1 N3 #7 N4 78 76 76 0 107.085 3.566 0.001 0.003 0.300 N3 N4 #8 C2 76 76 78 0 107.178 3.659 0.006 0.017 0.300 C2 N4 #8 N3 78 76 76 0 107.178 3.659 0.002 0.007 0.300 C1 N5 #9 C2 78 76 78 0 107.329 -2.092 -0.004 0.007 0.300 C2 N5 #9 C1 78 76 78 0 107.329 -2.092 -0.007 0.011 0.300 N7 N6 #10 C2 45 40 78 0 109.296 3.618 -0.018 -0.050 0.300 C2 N6 #10 N7 78 40 45 0 109.296 3.618 -0.003 -0.008 0.300 N7 N6 #10 H1 45 40 28 0 114.820 -5.180 -0.018 0.072 0.300 H1 N6 #10 N7 28 40 45 0 114.820 -5.180 -0.012 0.016 0.100 C2 N6 #10 H1 78 40 28 0 107.496 -12.333 -0.003 0.026 0.300 H1 N6 #10 C2 28 40 78 0 107.496 -12.333 -0.012 0.037 0.100 O3 N7 #11 O4 32 45 32 0 126.291 -1.745 0.004 -0.005 0.300 O4 N7 #11 O3 32 45 32 0 126.291 -1.745 0.003 -0.004 0.300 O3 N7 #11 N6 32 45 40 0 114.396 -2.036 0.004 -0.006 0.300 N6 N7 #11 O3 40 45 32 0 114.396 -2.036 -0.018 0.028 0.300 O4 N7 #11 N6 32 45 40 0 118.218 1.786 0.003 0.004 0.300 N6 N7 #11 O4 40 45 32 0 118.218 1.786 -0.018 -0.025 0.300 N2 C1 #12 N3 40 78 76 0 131.245 1.095 -0.004 -0.003 0.300 N3 C1 #12 N2 76 78 40 0 131.245 1.095 0.001 0.001 0.300 N2 C1 #12 N5 40 78 76 0 119.574 -10.576 -0.004 0.030 0.300 N5 C1 #12 N2 76 78 40 0 119.574 -10.576 -0.004 0.034 0.300 N3 C1 #12 N5 76 78 76 0 109.176 -4.003 0.001 -0.003 0.300 N5 C1 #12 N3 76 78 76 0 109.176 -4.003 -0.004 0.013 0.300 N4 C2 #13 N5 76 78 76 0 109.128 -4.051 0.002 -0.007 0.300 N5 C2 #13 N4 76 78 76 0 109.128 -4.051 -0.007 0.022 0.300 N4 C2 #13 N6 76 78 40 0 120.303 -9.847 0.002 -0.018 0.300 N6 C2 #13 N4 40 78 76 0 120.303 -9.847 -0.003 0.021 0.300 N5 C2 #13 N6 76 78 40 0 130.531 0.381 -0.007 -0.002 0.300 N6 C2 #13 N5 40 78 76 0 130.531 0.381 -0.003 -0.001 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3185 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 O2 N2 #6 32 45 32 40 11.791 0.457 0.150 O1 N1 N2 O2 #2 32 45 40 32 -10.742 0.379 0.150 O2 N1 N2 O1 #1 32 45 40 32 10.411 0.356 0.150 N1 N2 C1 H2 #15 45 40 78 28 50.268 -0.277 -0.005 N1 N2 H2 C1 #12 45 40 28 78 -53.502 -0.314 -0.005 C1 N2 H2 N1 #5 78 40 28 45 49.665 -0.270 -0.005 N7 N6 C2 H1 #14 45 40 78 28 -51.185 -0.287 -0.005 N7 N6 H1 C2 #13 45 40 28 78 54.119 -0.321 -0.005 C2 N6 H1 N7 #11 78 40 28 45 -50.450 -0.279 -0.005 O3 N7 O4 N6 #10 32 45 32 40 11.155 0.409 0.150 O3 N7 N6 O4 #4 32 45 40 32 -9.859 0.320 0.150 O4 N7 N6 O3 #3 32 45 40 32 10.193 0.342 0.150 N2 C1 N3 N5 #9 40 78 76 76 -0.763 0.001 0.045 N2 C1 N5 N3 #7 40 78 76 76 0.660 0.000 0.045 N3 C1 N5 N2 #6 76 78 76 40 -0.608 0.000 0.045 N4 C2 N5 N6 #10 76 78 76 40 -1.743 0.003 0.045 N4 C2 N6 N5 #9 76 78 40 76 1.908 0.004 0.045 N5 C2 N6 N4 #8 76 78 40 76 -2.167 0.005 0.045 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5278 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #5 N2 #6 C1 32 45 40 78 0 -85.699 3.580 0.000 3.600 0.000 O1 N1 #5 N2 #6 H2 32 45 40 28 0 152.688 0.758 0.000 3.600 0.000 O2 N1 #5 N2 #6 C1 32 45 40 78 0 106.111 3.323 0.000 3.600 0.000 O2 N1 #5 N2 #6 H2 32 45 40 28 0 -15.502 0.257 0.000 3.600 0.000 O3 N7 #11 N6 #10 C2 32 45 40 78 0 -106.697 3.303 0.000 3.600 0.000 O3 N7 #11 N6 #10 H1 32 45 40 28 0 14.158 0.215 0.000 3.600 0.000 O4 N7 #11 N6 #10 C2 32 45 40 78 0 84.508 3.567 0.000 3.600 0.000 O4 N7 #11 N6 #10 H1 32 45 40 28 0 -154.637 0.661 0.000 3.600 0.000 N1 N2 #6 C1 #12 N3 45 40 78 76 0 35.267 1.200 0.000 3.600 0.000 N1 N2 #6 C1 #12 N5 45 40 78 76 0 -145.610 1.148 0.000 3.600 0.000 N2 C1 #12 N3 #7 N4 40 78 76 76 0 -178.240 0.003 0.000 3.600 0.000 N2 C1 #12 N5 #9 C2 40 78 76 78 0 179.861 0.000 0.000 3.600 0.000 N3 N4 #8 C2 #13 N5 76 76 78 76 0 2.833 0.009 0.000 3.600 0.000 N3 N4 #8 C2 #13 N6 76 76 78 40 0 -179.186 0.001 0.000 3.600 0.000 N3 C1 #12 N2 #6 H2 76 78 40 28 0 161.412 0.366 0.000 3.600 0.000 N3 C1 #12 N5 #9 C2 76 78 76 78 0 -0.838 0.001 0.000 3.600 0.000 N4 N3 #7 C1 #12 N5 76 76 78 76 0 2.569 0.007 0.000 3.600 0.000 N4 C2 #13 N5 #9 C1 76 78 76 78 0 -1.261 0.002 0.000 3.600 0.000 N4 C2 #13 N6 #10 N7 76 78 40 45 0 141.270 1.409 0.000 3.600 0.000 N4 C2 #13 N6 #10 H1 76 78 40 28 0 16.052 0.275 0.000 3.600 0.000 N5 C1 #12 N2 #6 H2 76 78 40 28 0 -19.466 0.400 0.000 3.600 0.000 N5 C2 #13 N6 #10 N7 76 78 40 45 0 -41.240 1.564 0.000 3.600 0.000 N5 C2 #13 N6 #10 H1 76 78 40 28 0 -166.458 0.197 0.000 3.600 0.000 N6 C2 #13 N5 #9 C1 40 78 76 78 0 -178.967 0.001 0.000 3.600 0.000 C1 N3 #7 N4 #8 C2 78 76 76 78 0 -3.285 0.012 0.000 3.600 0.000 TOTAL TORSION STRAIN ENERGY = 22.2596 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -253.384 10.872 23.293 -12.422 -286.479 22.224 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #7 O1 #1 3.035 0.585 1.261 -0.677 36.377 3.877 0.069 N3 #7 O2 #2 3.671 -0.060 0.138 -0.198 30.166 3.877 0.069 N3 #7 N1 #5 2.800 2.915 4.478 -1.563 -59.305 4.050 0.072 N4 #8 O1 #1 4.394 -0.047 0.013 -0.061 25.255 3.877 0.069 N4 #8 O3 #3 3.928 -0.069 0.058 -0.127 28.213 3.877 0.069 N4 #8 O4 #4 4.195 -0.058 0.025 -0.083 26.441 3.877 0.069 N4 #8 N1 #5 4.047 -0.072 0.073 -0.145 -54.996 4.050 0.072 N4 #8 N2 #6 3.534 0.005 0.317 -0.312 22.581 3.986 0.071 N5 #9 O1 #1 4.196 -0.058 0.025 -0.082 39.313 3.877 0.069 N5 #9 O2 #2 3.952 -0.068 0.054 -0.122 41.714 3.877 0.069 N5 #9 O3 #3 3.717 -0.064 0.118 -0.182 44.314 3.877 0.069 N5 #9 O4 #4 3.014 0.652 1.361 -0.709 54.483 3.877 0.069 N5 #9 N1 #5 3.394 0.166 0.620 -0.455 -72.972 4.050 0.072 N6 #10 N3 #7 3.489 0.031 0.371 -0.340 22.874 3.986 0.071 N7 #11 N3 #7 4.313 -0.064 0.032 -0.095 -51.647 4.050 0.072 N7 #11 N4 #8 3.387 0.174 0.635 -0.461 -49.168 4.050 0.072 N7 #11 N5 #9 2.813 2.769 4.285 -1.515 -87.778 4.050 0.072 C1 #12 O1 #1 2.878 1.462 2.467 -1.005 -32.255 3.955 0.064 C1 #12 O2 #2 3.011 0.820 1.573 -0.753 -30.858 3.955 0.064 C1 #12 O4 #4 4.348 -0.050 0.019 -0.069 -28.638 3.955 0.064 C1 #12 N6 #10 3.511 0.054 0.401 -0.347 -25.504 4.055 0.068 C1 #12 N7 #11 4.037 -0.069 0.088 -0.157 61.860 4.115 0.069 C2 #13 O3 #3 3.016 0.800 1.545 -0.745 -30.804 3.955 0.064 C2 #13 O4 #4 2.872 1.501 2.520 -1.019 -32.324 3.955 0.064 C2 #13 N1 #5 4.305 -0.064 0.039 -0.103 58.059 4.115 0.069 C2 #13 N2 #6 3.458 0.096 0.479 -0.383 -25.891 4.055 0.068 H1 #14 O3 #3 2.295 -0.011 0.053 -0.064 -22.095 2.494 0.019 H1 #14 N4 #8 2.385 -0.001 0.069 -0.070 -26.597 2.674 0.017 H2 #15 O2 #2 2.307 -0.012 0.050 -0.062 -21.976 2.494 0.019 H2 #15 N5 #9 2.379 0.000 0.071 -0.072 -39.651 2.674 0.017 H2 #15 C2 #13 3.664 -0.027 0.012 -0.039 26.087 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5,8-DIHYDRO-2-METHYL-5,8-METHANO-1H-(1,2,4)TRIAZOLO(1,2-A)P 981051411 New Structure Name/Conformational Index: DUBNET RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 5 SUBRING 2 has 4 PI electrons SUBRING 3 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 O=CN N1 #3 NC=O N2 #4 NC=O N3 #5 NC=O C1 #6 CR C2 #7 C=C C3 #8 C=C C4 #9 CR C5 #10 CR C6 #11 CONN C7 #12 CONN C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H51 #18 HC H52 #19 HC H81 #20 HC H82 #21 HC H83 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 N1 #3 10 N2 #4 10 N3 #5 10 C1 #6 1 C2 #7 2 C3 #8 2 C4 #9 1 C5 #10 1 C6 #11 3 C7 #12 3 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H51 #18 5 H52 #19 5 H81 #20 5 H82 #21 5 H83 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 N1 #3 -0.360 N2 #4 -0.420 N3 #5 -0.360 C1 #6 0.438 C2 #7 -0.288 C3 #8 -0.288 C4 #9 0.438 C5 #10 0.000 C6 #11 0.690 C7 #12 0.690 C8 #13 0.300 H1 #14 0.000 H2 #15 0.150 H3 #16 0.150 H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -20.67228 Bond Stretching 4.37471 Angle Bending 42.50237 Out-of-Plane Bending -5.83735 Stretch-Bend -5.17169 Bond Torsion Rotatable Bonds -2.25433 Ring Bonds 6.73035 Total Torsion 4.47602 Nonbonded vdW Repulsion 34.94009 vdW Attraction -20.92488 Net vdW 14.01521 Electrostatic -75.03155 RMS gradient = 3.29E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C6 #11 7 3 0 1.222 1.222 0.000 0.000 12.950 O2 #2 C7 #12 7 3 0 1.222 1.222 0.000 0.000 12.950 N1 #3 N3 #5 10 10 0 1.437 1.374 0.063 0.995 3.977 N1 #3 C1 #6 10 1 0 1.477 1.436 0.041 0.509 4.664 N1 #3 C6 #11 10 3 0 1.399 1.369 0.030 0.363 5.829 N2 #4 C6 #11 10 3 0 1.388 1.369 0.019 0.140 5.829 N2 #4 C7 #12 10 3 0 1.388 1.369 0.019 0.142 5.829 N2 #4 C8 #13 10 1 0 1.438 1.436 0.002 0.001 4.664 N3 #5 C4 #9 10 1 0 1.477 1.436 0.041 0.510 4.664 N3 #5 C7 #12 10 3 0 1.399 1.369 0.030 0.362 5.829 C1 #6 C2 #7 1 2 0 1.517 1.482 0.035 0.372 4.539 C1 #6 C5 #10 1 1 0 1.537 1.508 0.029 0.241 4.258 C1 #6 H1 #14 1 5 0 1.090 1.093 -0.003 0.004 4.766 C2 #7 C3 #8 2 2 0 1.345 1.333 0.012 0.095 9.505 C2 #7 H2 #15 2 5 0 1.079 1.083 -0.004 0.006 5.170 C3 #8 C4 #9 2 1 0 1.517 1.482 0.035 0.373 4.539 C3 #8 H3 #16 2 5 0 1.079 1.083 -0.004 0.006 5.170 C4 #9 C5 #10 1 1 0 1.537 1.508 0.029 0.240 4.258 C4 #9 H4 #17 1 5 0 1.090 1.093 -0.003 0.004 4.766 C5 #10 H51 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #10 H52 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #13 H81 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #13 H82 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #13 H83 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 4.3747 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N3 N1 #3 C1 10 10 1 0 105.388 111.009 -5.621 0.898 1.247 N3 N1 #3 C6 10 10 3 0 107.169 115.377 -8.208 1.849 1.184 C1 N1 #3 C6 1 10 3 0 125.031 119.600 5.431 0.511 0.821 C6 N2 #4 C7 3 10 3 0 109.253 120.274 -11.021 2.033 0.709 C6 N2 #4 C8 3 10 1 0 122.558 119.600 2.958 0.154 0.821 C7 N2 #4 C8 3 10 1 0 122.555 119.600 2.955 0.154 0.821 N1 N3 #5 C4 10 10 1 0 105.387 111.009 -5.622 0.898 1.247 N1 N3 #5 C7 10 10 3 0 107.177 115.377 -8.200 1.845 1.184 C4 N3 #5 C7 1 10 3 0 125.032 119.600 5.432 0.511 0.821 N1 C1 #6 C2 10 1 2 0 107.452 107.963 -0.511 0.007 1.160 N1 C1 #6 C5 10 1 1 0 100.063 109.960 -9.897 2.410 1.050 N1 C1 #6 H1 10 1 5 0 114.132 107.646 6.486 0.652 0.740 C2 C1 #6 C5 2 1 1 0 98.526 109.445 -10.919 2.070 0.736 C2 C1 #6 H1 2 1 5 0 116.811 110.292 6.519 0.562 0.632 C5 C1 #6 H1 1 1 5 0 117.540 110.549 6.991 0.648 0.636 C1 C2 #7 C3 1 2 2 0 106.774 122.141 -15.367 3.852 0.672 C1 C2 #7 H2 1 2 5 0 125.699 120.108 5.591 0.294 0.446 C3 C2 #7 H2 2 2 5 0 127.426 121.004 6.422 0.462 0.535 C2 C3 #8 C4 2 2 1 0 106.766 122.141 -15.375 3.856 0.672 C2 C3 #8 H3 2 2 5 0 127.435 121.004 6.431 0.463 0.535 C4 C3 #8 H3 1 2 5 0 125.699 120.108 5.591 0.294 0.446 N3 C4 #9 C3 10 1 2 0 107.448 107.963 -0.515 0.007 1.160 N3 C4 #9 C5 10 1 1 0 100.064 109.960 -9.896 2.410 1.050 N3 C4 #9 H4 10 1 5 0 114.127 107.646 6.481 0.651 0.740 C3 C4 #9 C5 2 1 1 0 98.530 109.445 -10.915 2.069 0.736 C3 C4 #9 H4 2 1 5 0 116.812 110.292 6.520 0.562 0.632 C5 C4 #9 H4 1 1 5 0 117.544 110.549 6.995 0.649 0.636 C1 C5 #10 C4 1 1 1 0 92.498 109.608 -17.110 6.114 0.851 C1 C5 #10 H51 1 1 5 0 112.734 110.549 2.185 0.066 0.636 C1 C5 #10 H52 1 1 5 0 114.225 110.549 3.676 0.184 0.636 C4 C5 #10 H51 1 1 5 0 112.729 110.549 2.180 0.065 0.636 C4 C5 #10 H52 1 1 5 0 114.227 110.549 3.678 0.184 0.636 H51 C5 #10 H52 5 1 5 0 109.631 108.836 0.795 0.007 0.516 O1 C6 #11 N1 7 3 10 0 125.913 127.152 -1.239 0.031 0.907 O1 C6 #11 N2 7 3 10 0 126.887 127.152 -0.265 0.001 0.907 N1 C6 #11 N2 10 3 10 0 106.867 114.923 -8.056 2.422 1.612 O2 C7 #12 N2 7 3 10 0 126.886 127.152 -0.266 0.001 0.907 O2 C7 #12 N3 7 3 10 0 125.920 127.152 -1.232 0.030 0.907 N2 C7 #12 N3 10 3 10 0 106.862 114.923 -8.061 2.425 1.612 N2 C8 #13 H81 10 1 5 0 108.739 107.646 1.093 0.019 0.740 N2 C8 #13 H82 10 1 5 0 109.874 107.646 2.228 0.079 0.740 N2 C8 #13 H83 10 1 5 0 109.874 107.646 2.228 0.079 0.740 H81 C8 #13 H82 5 1 5 0 109.027 108.836 0.191 0.000 0.516 H81 C8 #13 H83 5 1 5 0 109.019 108.836 0.183 0.000 0.516 H82 C8 #13 H83 5 1 5 0 110.276 108.836 1.440 0.023 0.516 TOTAL ANGLE STRAIN ENERGY = 42.5024 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N3 N1 #3 C1 10 10 1 0 105.388 -5.621 0.063 -0.266 0.300 C1 N1 #3 N3 1 10 10 0 105.388 -5.621 0.041 -0.172 0.300 N3 N1 #3 C6 10 10 3 0 107.169 -8.208 0.063 -0.388 0.300 C6 N1 #3 N3 3 10 10 0 107.169 -8.208 0.030 -0.188 0.300 C1 N1 #3 C6 1 10 3 0 125.031 5.431 0.041 -0.012 -0.021 C6 N1 #3 C1 3 10 1 0 125.031 5.431 0.030 0.141 0.340 C6 N2 #4 C7 3 10 3 0 109.253 -11.021 0.019 0.113 -0.219 C7 N2 #4 C6 3 10 3 0 109.253 -11.021 0.019 0.114 -0.219 C6 N2 #4 C8 3 10 1 0 122.558 2.958 0.019 0.047 0.340 C8 N2 #4 C6 1 10 3 0 122.558 2.958 0.002 0.000 -0.021 C7 N2 #4 C8 3 10 1 0 122.555 2.955 0.019 0.047 0.340 C8 N2 #4 C7 1 10 3 0 122.555 2.955 0.002 0.000 -0.021 N1 N3 #5 C4 10 10 1 0 105.387 -5.622 0.063 -0.266 0.300 C4 N3 #5 N1 1 10 10 0 105.387 -5.622 0.041 -0.172 0.300 N1 N3 #5 C7 10 10 3 0 107.177 -8.200 0.063 -0.387 0.300 C7 N3 #5 N1 3 10 10 0 107.177 -8.200 0.030 -0.187 0.300 C4 N3 #5 C7 1 10 3 0 125.032 5.432 0.041 -0.012 -0.021 C7 N3 #5 C4 3 10 1 0 125.032 5.432 0.030 0.140 0.340 N1 C1 #6 C2 10 1 2 0 107.452 -0.511 0.041 -0.016 0.300 C2 C1 #6 N1 2 1 10 0 107.452 -0.511 0.035 -0.013 0.300 N1 C1 #6 C5 10 1 1 0 100.063 -9.897 0.041 -0.341 0.338 C5 C1 #6 N1 1 1 10 0 100.063 -9.897 0.029 -0.134 0.187 N1 C1 #6 H1 10 1 5 0 114.132 6.486 0.041 0.172 0.261 H1 C1 #6 N1 5 1 10 0 114.132 6.486 -0.003 -0.002 0.043 C2 C1 #6 C5 2 1 1 0 98.526 -10.919 0.035 -0.189 0.197 C5 C1 #6 C2 1 1 2 0 98.526 -10.919 0.029 -0.108 0.136 C2 C1 #6 H1 2 1 5 0 116.811 6.519 0.035 0.134 0.234 H1 C1 #6 C2 5 1 2 0 116.811 6.519 -0.003 -0.005 0.088 C5 C1 #6 H1 1 1 5 0 117.540 6.991 0.029 0.115 0.227 H1 C1 #6 C5 5 1 1 0 117.540 6.991 -0.003 -0.004 0.070 C1 C2 #7 C3 1 2 2 0 106.774 -15.367 0.035 -0.274 0.203 C3 C2 #7 C1 2 2 1 0 106.774 -15.367 0.012 -0.095 0.207 C1 C2 #7 H2 1 2 5 0 125.699 5.591 0.035 0.106 0.215 H2 C2 #7 C1 5 2 1 0 125.699 5.591 -0.004 -0.007 0.128 C3 C2 #7 H2 2 2 5 0 127.426 6.422 0.012 0.040 0.207 H2 C2 #7 C3 5 2 2 0 127.426 6.422 -0.004 -0.010 0.157 C2 C3 #8 C4 2 2 1 0 106.766 -15.375 0.012 -0.095 0.207 C4 C3 #8 C2 1 2 2 0 106.766 -15.375 0.035 -0.274 0.203 C2 C3 #8 H3 2 2 5 0 127.435 6.431 0.012 0.040 0.207 H3 C3 #8 C2 5 2 2 0 127.435 6.431 -0.004 -0.010 0.157 C4 C3 #8 H3 1 2 5 0 125.699 5.591 0.035 0.106 0.215 H3 C3 #8 C4 5 2 1 0 125.699 5.591 -0.004 -0.007 0.128 N3 C4 #9 C3 10 1 2 0 107.448 -0.515 0.041 -0.016 0.300 C3 C4 #9 N3 2 1 10 0 107.448 -0.515 0.035 -0.014 0.300 N3 C4 #9 C5 10 1 1 0 100.064 -9.896 0.041 -0.341 0.338 C5 C4 #9 N3 1 1 10 0 100.064 -9.896 0.029 -0.134 0.187 N3 C4 #9 H4 10 1 5 0 114.127 6.481 0.041 0.172 0.261 H4 C4 #9 N3 5 1 10 0 114.127 6.481 -0.003 -0.002 0.043 C3 C4 #9 C5 2 1 1 0 98.530 -10.915 0.035 -0.189 0.197 C5 C4 #9 C3 1 1 2 0 98.530 -10.915 0.029 -0.107 0.136 C3 C4 #9 H4 2 1 5 0 116.812 6.520 0.035 0.134 0.234 H4 C4 #9 C3 5 1 2 0 116.812 6.520 -0.003 -0.005 0.088 C5 C4 #9 H4 1 1 5 0 117.544 6.995 0.029 0.115 0.227 H4 C4 #9 C5 5 1 1 0 117.544 6.995 -0.003 -0.004 0.070 C1 C5 #10 C4 1 1 1 0 92.498 -17.110 0.029 -0.256 0.206 C4 C5 #10 C1 1 1 1 0 92.498 -17.110 0.029 -0.255 0.206 C1 C5 #10 H51 1 1 5 0 112.734 2.185 0.029 0.036 0.227 H51 C5 #10 C1 5 1 1 0 112.734 2.185 0.004 0.001 0.070 C1 C5 #10 H52 1 1 5 0 114.225 3.676 0.029 0.061 0.227 H52 C5 #10 C1 5 1 1 0 114.225 3.676 0.004 0.003 0.070 C4 C5 #10 H51 1 1 5 0 112.729 2.180 0.029 0.036 0.227 H51 C5 #10 C4 5 1 1 0 112.729 2.180 0.004 0.001 0.070 C4 C5 #10 H52 1 1 5 0 114.227 3.678 0.029 0.060 0.227 H52 C5 #10 C4 5 1 1 0 114.227 3.678 0.004 0.003 0.070 H51 C5 #10 H52 5 1 5 0 109.631 0.795 0.004 0.001 0.115 H52 C5 #10 H51 5 1 5 0 109.631 0.795 0.004 0.001 0.115 O1 C6 #11 N1 7 3 10 0 125.913 -1.239 0.000 -0.001 0.771 N1 C6 #11 O1 10 3 7 0 125.913 -1.239 0.030 -0.033 0.353 O1 C6 #11 N2 7 3 10 0 126.887 -0.265 0.000 0.000 0.771 N2 C6 #11 O1 10 3 7 0 126.887 -0.265 0.019 -0.004 0.353 N1 C6 #11 N2 10 3 10 0 106.867 -8.056 0.030 -0.645 1.050 N2 C6 #11 N1 10 3 10 0 106.867 -8.056 0.019 -0.396 1.050 O2 C7 #12 N2 7 3 10 0 126.886 -0.266 0.000 0.000 0.771 N2 C7 #12 O2 10 3 7 0 126.886 -0.266 0.019 -0.004 0.353 O2 C7 #12 N3 7 3 10 0 125.920 -1.232 0.000 -0.001 0.771 N3 C7 #12 O2 10 3 7 0 125.920 -1.232 0.030 -0.033 0.353 N2 C7 #12 N3 10 3 10 0 106.862 -8.061 0.019 -0.399 1.050 N3 C7 #12 N2 10 3 10 0 106.862 -8.061 0.030 -0.643 1.050 N2 C8 #13 H81 10 1 5 0 108.739 1.093 0.002 0.001 0.261 H81 C8 #13 N2 5 1 10 0 108.739 1.093 0.001 0.000 0.043 N2 C8 #13 H82 10 1 5 0 109.874 2.228 0.002 0.002 0.261 H82 C8 #13 N2 5 1 10 0 109.874 2.228 0.000 0.000 0.043 N2 C8 #13 H83 10 1 5 0 109.874 2.228 0.002 0.002 0.261 H83 C8 #13 N2 5 1 10 0 109.874 2.228 0.000 0.000 0.043 H81 C8 #13 H82 5 1 5 0 109.027 0.191 0.001 0.000 0.115 H82 C8 #13 H81 5 1 5 0 109.027 0.191 0.000 0.000 0.115 H81 C8 #13 H83 5 1 5 0 109.019 0.183 0.001 0.000 0.115 H83 C8 #13 H81 5 1 5 0 109.019 0.183 0.000 0.000 0.115 H82 C8 #13 H83 5 1 5 0 110.276 1.440 0.000 0.000 0.115 H83 C8 #13 H82 5 1 5 0 110.276 1.440 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -5.1717 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N3 N1 C1 C6 #11 10 10 1 3 42.421 -0.789 -0.020 N3 N1 C6 C1 #6 10 10 3 1 -42.901 -0.807 -0.020 C1 N1 C6 N3 #5 1 10 3 10 52.588 -1.213 -0.020 C6 N2 C7 C8 #13 3 10 3 1 -21.633 -0.205 -0.020 C6 N2 C8 C7 #12 3 10 1 3 24.390 -0.261 -0.020 C7 N2 C8 C6 #11 3 10 1 3 -24.389 -0.261 -0.020 N1 N3 C4 C7 #12 10 10 1 3 -42.414 -0.789 -0.020 N1 N3 C7 C4 #9 10 10 3 1 42.896 -0.807 -0.020 C4 N3 C7 N1 #3 1 10 3 10 -52.579 -1.212 -0.020 C1 C2 C3 H2 #15 1 2 2 5 2.790 0.002 0.013 C1 C2 H2 C3 #8 1 2 5 2 -3.290 0.003 0.013 C3 C2 H2 C1 #6 2 2 5 1 3.364 0.003 0.013 C2 C3 C4 H3 #16 2 2 1 5 2.786 0.002 0.013 C2 C3 H3 C4 #9 2 2 5 1 -3.360 0.003 0.013 C4 C3 H3 C2 #7 1 2 5 2 3.285 0.003 0.013 O1 C6 N1 N2 #4 7 3 10 10 -6.001 0.089 0.113 O1 C6 N2 N1 #3 7 3 10 10 6.077 0.091 0.113 N1 C6 N2 O1 #1 10 3 10 7 -5.076 0.064 0.113 O2 C7 N2 N3 #5 7 3 10 10 -6.070 0.091 0.113 O2 C7 N3 N2 #4 7 3 10 10 5.995 0.089 0.113 N2 C7 N3 O2 #2 10 3 10 7 -5.070 0.064 0.113 TOTAL OUT-OF-PLANE STRAIN ENERGY = -5.8374 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C6 #11 N1 #3 N3 7 3 10 10 0 163.954 0.458 0.000 6.000 0.000 O1 C6 #11 N1 #3 C1 7 3 10 1 0 40.190 2.304 -0.319 6.294 -0.147 O1 C6 #11 N2 #4 C7 7 3 10 3 0 -157.378 -0.102 0.776 -0.585 -0.145 O1 C6 #11 N2 #4 C8 7 3 10 1 0 -3.316 -0.444 -0.319 6.294 -0.147 O2 C7 #12 N2 #4 C6 7 3 10 3 0 157.386 -0.102 0.776 -0.585 -0.145 O2 C7 #12 N2 #4 C8 7 3 10 1 0 3.323 -0.443 -0.319 6.294 -0.147 O2 C7 #12 N3 #5 N1 7 3 10 10 0 -163.962 0.458 0.000 6.000 0.000 O2 C7 #12 N3 #5 C4 7 3 10 1 0 -40.191 2.304 -0.319 6.294 -0.147 N1 N3 #5 C4 #9 C3 10 10 1 2 0 66.414 0.008 0.000 0.000 0.300 N1 N3 #5 C4 #9 C5 10 10 1 1 5 -35.924 0.000 0.000 0.000 0.000 N1 N3 #5 C4 #9 H4 10 10 1 5 0 -162.374 0.059 0.000 0.000 0.300 N1 N3 #5 C7 #12 N2 10 10 3 10 0 9.773 0.173 0.000 6.000 0.000 N1 C1 #6 C2 #7 C3 10 1 2 2 0 67.340 -0.024 0.000 0.000 -0.650 N1 C1 #6 C2 #7 H2 10 1 2 5 0 -109.223 0.000 0.000 0.000 0.000 N1 C1 #6 C5 #10 C4 10 1 1 1 5 -54.896 -0.351 0.200 -0.800 1.500 N1 C1 #6 C5 #10 H51 10 1 1 5 0 61.055 0.000 0.000 0.000 0.427 N1 C1 #6 C5 #10 H52 10 1 1 5 0 -172.933 0.014 0.000 0.000 0.427 N1 C6 #11 N2 #4 C7 10 3 10 3 0 16.271 0.471 0.000 6.000 0.000 N1 C6 #11 N2 #4 C8 10 3 10 1 0 170.333 0.169 0.000 6.000 0.000 N2 C6 #11 N1 #3 N3 10 3 10 10 0 -9.775 0.173 0.000 6.000 0.000 N2 C6 #11 N1 #3 C1 10 3 10 1 0 -133.539 3.153 0.000 6.000 0.000 N2 C7 #12 N3 #5 C4 10 3 10 1 0 133.544 3.152 0.000 6.000 0.000 N3 N1 #3 C1 #6 C2 10 10 1 2 0 -66.405 0.008 0.000 0.000 0.300 N3 N1 #3 C1 #6 C5 10 10 1 1 5 35.931 0.000 0.000 0.000 0.000 N3 N1 #3 C1 #6 H1 10 10 1 5 0 162.376 0.059 0.000 0.000 0.300 N3 C4 #9 C3 #8 C2 10 1 2 2 0 -67.345 -0.024 0.000 0.000 -0.650 N3 C4 #9 C3 #8 H3 10 1 2 5 0 109.224 0.000 0.000 0.000 0.000 N3 C4 #9 C5 #10 C1 10 1 1 1 5 54.892 -0.351 0.200 -0.800 1.500 N3 C4 #9 C5 #10 H51 10 1 1 5 0 -61.063 0.000 0.000 0.000 0.427 N3 C4 #9 C5 #10 H52 10 1 1 5 0 172.927 0.014 0.000 0.000 0.427 N3 C7 #12 N2 #4 C6 10 3 10 3 0 -16.270 0.471 0.000 6.000 0.000 N3 C7 #12 N2 #4 C8 10 3 10 1 0 -170.333 0.169 0.000 6.000 0.000 C1 N1 #3 N3 #5 C4 1 10 10 1 5 -0.005 0.000 0.000 0.000 0.000 C1 N1 #3 N3 #5 C7 1 10 10 3 0 135.087 0.000 0.000 0.000 0.000 C1 C2 #7 C3 #8 C4 1 2 2 1 5 0.003 0.000 0.000 12.000 0.000 C1 C2 #7 C3 #8 H3 1 2 2 5 0 -176.488 0.045 0.000 12.000 0.000 C1 C5 #10 C4 #9 C3 1 1 1 2 5 -54.653 -0.345 0.200 -0.800 1.500 C1 C5 #10 C4 #9 H4 1 1 1 5 0 179.003 0.000 0.639 -0.630 0.264 C2 C1 #6 N1 #3 C6 2 1 10 3 0 58.126 0.002 0.000 0.000 1.000 C2 C1 #6 C5 #10 C4 2 1 1 1 5 54.653 -0.345 0.200 -0.800 1.500 C2 C1 #6 C5 #10 H51 2 1 1 5 0 170.604 0.000 0.321 -0.411 0.144 C2 C1 #6 C5 #10 H52 2 1 1 5 0 -63.385 -0.095 0.321 -0.411 0.144 C2 C3 #8 C4 #9 C5 2 2 1 1 5 36.092 -0.223 0.000 0.000 -0.650 C2 C3 #8 C4 #9 H4 2 2 1 5 0 162.943 -0.124 0.501 -0.410 -0.535 C3 C2 #7 C1 #6 C5 2 2 1 1 5 -36.095 -0.223 0.000 0.000 -0.650 C3 C2 #7 C1 #6 H1 2 2 1 5 0 -162.936 -0.124 0.501 -0.410 -0.535 C3 C4 #9 N3 #5 C7 2 1 10 3 0 -58.127 0.002 0.000 0.000 1.000 C3 C4 #9 C5 #10 H51 2 1 1 5 0 -170.607 0.000 0.321 -0.411 0.144 C3 C4 #9 C5 #10 H52 2 1 1 5 0 63.382 -0.095 0.321 -0.411 0.144 C4 N3 #5 N1 #3 C6 1 10 10 3 0 -135.091 0.000 0.000 0.000 0.000 C4 C3 #8 C2 #7 H2 1 2 2 5 0 176.489 0.045 0.000 12.000 0.000 C4 C5 #10 C1 #6 H1 1 1 1 5 0 -179.009 0.000 0.639 -0.630 0.264 C5 C1 #6 N1 #3 C6 1 1 10 3 0 160.461 0.275 -1.027 0.694 0.948 C5 C1 #6 C2 #7 H2 1 1 2 5 0 147.342 0.210 0.075 0.000 0.358 C5 C4 #9 N3 #5 C7 1 1 10 3 0 -160.466 0.275 -1.027 0.694 0.948 C5 C4 #9 C3 #8 H3 1 1 2 5 0 -147.339 0.210 0.075 0.000 0.358 C6 N1 #3 N3 #5 C7 3 10 10 3 0 0.000 0.000 0.000 0.000 0.000 C6 N1 #3 C1 #6 H1 3 10 1 5 0 -73.093 -0.105 -2.099 1.363 0.021 C6 N2 #4 C8 #13 H81 3 10 1 5 0 -75.337 -0.036 -2.099 1.363 0.021 C6 N2 #4 C8 #13 H82 3 10 1 5 0 43.918 -1.146 -2.099 1.363 0.021 C6 N2 #4 C8 #13 H83 3 10 1 5 0 165.418 0.056 -2.099 1.363 0.021 C7 N2 #4 C8 #13 H81 3 10 1 5 0 75.328 -0.037 -2.099 1.363 0.021 C7 N2 #4 C8 #13 H82 3 10 1 5 0 -165.417 0.056 -2.099 1.363 0.021 C7 N2 #4 C8 #13 H83 3 10 1 5 0 -43.917 -1.146 -2.099 1.363 0.021 C7 N3 #5 C4 #9 H4 3 10 1 5 0 73.084 -0.105 -2.099 1.363 0.021 H1 C1 #6 C2 #7 H2 5 1 2 5 0 20.500 -0.381 -0.523 -0.228 0.208 H1 C1 #6 C5 #10 H51 5 1 1 5 0 -63.058 -0.893 0.284 -1.386 0.314 H1 C1 #6 C5 #10 H52 5 1 1 5 0 62.954 -0.891 0.284 -1.386 0.314 H2 C2 #7 C3 #8 H3 5 2 2 5 0 -0.002 0.000 0.000 12.000 0.000 H3 C3 #8 C4 #9 H4 5 2 1 5 0 -20.488 -0.381 -0.523 -0.228 0.208 H4 C4 #9 C5 #10 H51 5 1 1 5 0 63.048 -0.893 0.284 -1.386 0.314 H4 C4 #9 C5 #10 H52 5 1 1 5 0 -62.962 -0.891 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.4760 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -63.271 14.015 34.940 -20.925 -75.032 -2.254 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O2 #2 3.454 -0.050 0.176 -0.226 14.589 3.717 0.070 N3 #5 O1 #1 3.454 -0.050 0.176 -0.226 14.589 3.717 0.070 C1 #6 O1 #1 3.066 0.261 0.751 -0.490 -19.971 3.747 0.067 C1 #6 N2 #4 3.529 -0.020 0.254 -0.274 -12.812 3.914 0.070 C2 #7 O1 #1 3.441 0.019 0.301 -0.282 15.625 3.916 0.061 C2 #7 O2 #2 4.231 -0.051 0.022 -0.073 12.743 3.916 0.061 C2 #7 N2 #4 3.729 -0.040 0.194 -0.235 10.639 4.055 0.068 C2 #7 N3 #5 2.785 2.936 4.469 -1.533 9.117 4.055 0.068 C3 #8 O1 #1 4.231 -0.051 0.022 -0.073 12.743 3.916 0.061 C3 #8 O2 #2 3.441 0.019 0.301 -0.282 15.625 3.916 0.061 C3 #8 N1 #3 2.785 2.935 4.467 -1.533 9.116 4.055 0.068 C3 #8 N2 #4 3.729 -0.040 0.194 -0.235 10.639 4.055 0.068 C4 #9 O2 #2 3.066 0.261 0.751 -0.490 -19.971 3.747 0.067 C4 #9 N2 #4 3.530 -0.020 0.254 -0.274 -12.811 3.914 0.070 C5 #10 N2 #4 4.279 -0.056 0.022 -0.078 0.000 3.914 0.070 C6 #11 O2 #2 3.419 -0.024 0.227 -0.251 -28.239 3.776 0.066 C6 #11 C2 #7 3.022 1.280 2.236 -0.955 -16.120 4.095 0.067 C6 #11 C3 #8 3.490 0.096 0.475 -0.379 -18.655 4.095 0.067 C6 #11 C4 #9 3.396 0.079 0.448 -0.369 21.855 3.961 0.068 C6 #11 C5 #10 3.656 -0.043 0.185 -0.229 0.000 3.961 0.068 C7 #12 O1 #1 3.419 -0.024 0.227 -0.251 -28.239 3.776 0.066 C7 #12 C1 #6 3.396 0.080 0.448 -0.369 21.856 3.961 0.068 C7 #12 C2 #7 3.490 0.096 0.475 -0.379 -18.656 4.095 0.067 C7 #12 C3 #8 3.022 1.280 2.236 -0.956 -16.120 4.095 0.067 C7 #12 C5 #10 3.656 -0.043 0.186 -0.229 0.000 3.961 0.068 C8 #13 O1 #1 2.905 0.652 1.345 -0.693 -14.417 3.747 0.067 C8 #13 O2 #2 2.905 0.652 1.344 -0.693 -14.416 3.747 0.067 C8 #13 N1 #3 3.613 -0.045 0.191 -0.236 -7.348 3.914 0.070 C8 #13 N3 #5 3.613 -0.045 0.191 -0.236 -7.348 3.914 0.070 H1 #14 O1 #1 3.156 -0.034 0.059 -0.093 0.000 3.280 0.036 H1 #14 N3 #5 3.292 -0.019 0.080 -0.100 0.000 3.563 0.030 H1 #14 C3 #8 3.277 0.021 0.148 -0.127 0.000 3.793 0.025 H1 #14 C4 #9 3.271 -0.012 0.093 -0.105 0.000 3.599 0.028 H1 #14 C6 #11 3.011 0.082 0.268 -0.186 0.000 3.633 0.027 H2 #15 O1 #1 3.552 -0.030 0.013 -0.043 -7.882 3.280 0.036 H2 #15 N1 #3 3.205 -0.007 0.111 -0.119 -4.133 3.563 0.030 H2 #15 N3 #5 3.753 -0.027 0.015 -0.042 -4.716 3.563 0.030 H2 #15 C4 #9 3.358 -0.021 0.067 -0.088 4.805 3.599 0.028 H2 #15 C5 #10 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028 H2 #15 C6 #11 3.477 -0.025 0.048 -0.073 9.744 3.633 0.027 H2 #15 H1 #14 2.660 -0.003 0.085 -0.088 0.000 2.970 0.022 H3 #16 O2 #2 3.552 -0.030 0.013 -0.043 -7.882 3.280 0.036 H3 #16 N1 #3 3.753 -0.027 0.015 -0.042 -4.716 3.563 0.030 H3 #16 N3 #5 3.205 -0.007 0.111 -0.119 -4.133 3.563 0.030 H3 #16 C1 #6 3.358 -0.021 0.067 -0.088 4.805 3.599 0.028 H3 #16 C5 #10 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028 H3 #16 C7 #12 3.477 -0.025 0.048 -0.073 9.744 3.633 0.027 H3 #16 H2 #15 2.656 -0.003 0.086 -0.089 2.070 2.970 0.022 H4 #17 O2 #2 3.156 -0.034 0.059 -0.093 0.000 3.280 0.036 H4 #17 N1 #3 3.292 -0.019 0.080 -0.100 0.000 3.563 0.030 H4 #17 C1 #6 3.271 -0.012 0.093 -0.105 0.000 3.599 0.028 H4 #17 C2 #7 3.277 0.021 0.148 -0.127 0.000 3.793 0.025 H4 #17 C7 #12 3.011 0.082 0.268 -0.186 0.000 3.633 0.027 H4 #17 H3 #16 2.660 -0.003 0.085 -0.088 0.000 2.970 0.022 H51 #18 N1 #3 2.576 0.730 1.214 -0.484 0.000 3.563 0.030 H51 #18 N3 #5 2.576 0.730 1.214 -0.484 0.000 3.563 0.030 H51 #18 C2 #7 3.323 0.010 0.126 -0.116 0.000 3.793 0.025 H51 #18 C3 #8 3.323 0.010 0.126 -0.116 0.000 3.793 0.025 H51 #18 H1 #14 2.673 -0.006 0.080 -0.086 0.000 2.970 0.022 H51 #18 H4 #17 2.673 -0.005 0.080 -0.086 0.000 2.970 0.022 H52 #19 N1 #3 3.323 -0.022 0.072 -0.094 0.000 3.563 0.030 H52 #19 N3 #5 3.323 -0.022 0.072 -0.094 0.000 3.563 0.030 H52 #19 C2 #7 2.607 1.053 1.604 -0.552 0.000 3.793 0.025 H52 #19 C3 #8 2.608 1.052 1.604 -0.552 0.000 3.793 0.025 H52 #19 H1 #14 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022 H52 #19 H4 #17 2.694 -0.009 0.073 -0.081 0.000 2.970 0.022 H81 #20 O1 #1 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036 H81 #20 O2 #2 3.126 -0.033 0.066 -0.099 0.000 3.280 0.036 H81 #20 C6 #11 2.874 0.197 0.448 -0.251 0.000 3.633 0.027 H81 #20 C7 #12 2.874 0.197 0.448 -0.251 0.000 3.633 0.027 H82 #21 O1 #1 2.726 0.101 0.342 -0.240 0.000 3.280 0.036 H82 #21 C6 #11 2.688 0.509 0.895 -0.386 0.000 3.633 0.027 H82 #21 C7 #12 3.360 -0.018 0.073 -0.091 0.000 3.633 0.027 H83 #22 O2 #2 2.726 0.101 0.342 -0.241 0.000 3.280 0.036 H83 #22 C6 #11 3.360 -0.018 0.073 -0.091 0.000 3.633 0.027 H83 #22 C7 #12 2.688 0.509 0.894 -0.385 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-HYDROXYMETHYL-3,6-DIMETHYL-1,6-DIHYDRO-1,2,4,5-TETRAZINE 981051411 New Structure Name/Conformational Index: DUDMUK RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR N2 #2 N=C C3 #3 C=N N4 #4 N=N N5 #5 N=N C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR O10 #10 OR H71 #11 HC H72 #12 HC H81 #13 HC H82 #14 HC H83 #15 HC H91 #16 HC H92 #17 HC H93 #18 HC H10 #19 HOR H1 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 8 N2 #2 9 C3 #3 3 N4 #4 9 N5 #5 9 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 O10 #10 6 H71 #11 5 H72 #12 5 H81 #13 5 H82 #14 5 H83 #15 5 H91 #16 5 H92 #17 5 H93 #18 5 H10 #19 21 H1 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 N4 #4 0.000 N5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 O10 #10 0.000 H71 #11 0.000 H72 #12 0.000 H81 #13 0.000 H82 #14 0.000 H83 #15 0.000 H91 #16 0.000 H92 #17 0.000 H93 #18 0.000 H10 #19 0.000 H1 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.487 N2 #2 -0.503 C3 #3 0.600 N4 #4 -0.211 N5 #5 -0.246 C6 #6 0.516 C7 #7 0.550 C8 #8 0.061 C9 #9 0.000 O10 #10 -0.680 H71 #11 0.000 H72 #12 0.000 H81 #13 0.000 H82 #14 0.000 H83 #15 0.000 H91 #16 0.000 H92 #17 0.000 H93 #18 0.000 H10 #19 0.400 H1 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 52.64436 Bond Stretching 0.99930 Angle Bending 10.73997 Out-of-Plane Bending 0.00002 Stretch-Bend 0.81704 Bond Torsion Rotatable Bonds -2.39445 Ring Bonds 1.69125 Total Torsion -0.70320 Nonbonded vdW Repulsion 31.49809 vdW Attraction -16.69260 Net vdW 14.80549 Electrostatic 25.98573 RMS gradient = 2.64E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 8 9 0 1.366 1.342 0.024 0.186 4.581 N1 #1 C6 #6 8 1 0 1.471 1.451 0.020 0.146 5.084 N1 #1 C7 #7 8 1 0 1.458 1.451 0.007 0.020 5.084 N2 #2 C3 #3 9 3 0 1.301 1.290 0.011 0.089 10.077 C3 #3 N4 #4 3 9 1 1.379 1.364 0.015 0.094 6.273 C3 #3 C8 #8 3 1 0 1.503 1.492 0.011 0.038 4.190 N4 #4 N5 #5 9 9 0 1.253 1.243 0.010 0.051 7.256 N5 #5 C6 #6 9 1 0 1.482 1.458 0.024 0.186 4.763 C6 #6 C9 #9 1 1 0 1.531 1.508 0.023 0.161 4.258 C6 #6 H1 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 C7 #7 O10 #10 1 6 0 1.415 1.418 -0.003 0.003 5.047 C7 #7 H71 #11 1 5 0 1.092 1.093 -0.001 0.000 4.766 C7 #7 H72 #12 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #8 H81 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #8 H82 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #8 H83 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #9 H91 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #9 H92 #17 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #9 H93 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 O10 #10 H10 #19 6 21 0 0.976 0.972 0.004 0.008 7.794 TOTAL BOND STRAIN ENERGY = 0.9993 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 9 8 1 0 116.285 114.240 2.045 0.107 1.182 N2 N1 #1 C7 9 8 1 0 114.582 114.240 0.342 0.003 1.182 C6 N1 #1 C7 1 8 1 0 112.915 107.018 5.897 0.797 1.090 N1 N2 #2 C3 8 9 3 0 115.403 108.822 6.581 1.255 1.386 N2 C3 #3 N4 9 3 9 1 126.603 120.094 6.509 0.992 1.119 N2 C3 #3 C8 9 3 1 0 119.171 119.788 -0.617 0.008 0.978 N4 C3 #3 C8 9 3 1 1 114.227 115.132 -0.905 0.019 1.038 C3 N4 #4 N5 3 9 9 1 119.060 108.355 10.705 3.231 1.390 N4 N5 #5 C6 9 9 1 0 119.335 110.005 9.330 2.330 1.306 N1 C6 #6 N5 8 1 9 0 111.949 114.080 -2.131 0.114 1.133 N1 C6 #6 C9 8 1 1 0 112.885 108.290 4.595 0.348 0.777 N1 C6 #6 H1 8 1 5 0 110.120 110.297 -0.177 0.000 0.653 N5 C6 #6 C9 9 1 1 0 105.643 108.194 -2.551 0.165 1.136 N5 C6 #6 H1 9 1 5 0 106.898 109.894 -2.996 0.147 0.733 C9 C6 #6 H1 1 1 5 0 109.075 110.549 -1.474 0.031 0.636 N1 C7 #7 O10 8 1 6 0 109.673 112.223 -2.550 0.193 1.333 N1 C7 #7 H71 8 1 5 0 114.196 110.297 3.899 0.212 0.653 N1 C7 #7 H72 8 1 5 0 109.475 110.297 -0.822 0.010 0.653 O10 C7 #7 H71 6 1 5 0 109.314 108.577 0.737 0.009 0.781 O10 C7 #7 H72 6 1 5 0 107.750 108.577 -0.827 0.012 0.781 H71 C7 #7 H72 5 1 5 0 106.200 108.836 -2.636 0.080 0.516 C3 C8 #8 H81 3 1 5 0 109.418 108.385 1.033 0.015 0.650 C3 C8 #8 H82 3 1 5 0 110.720 108.385 2.335 0.076 0.650 C3 C8 #8 H83 3 1 5 0 109.413 108.385 1.028 0.015 0.650 H81 C8 #8 H82 5 1 5 0 109.124 108.836 0.288 0.001 0.516 H81 C8 #8 H83 5 1 5 0 109.004 108.836 0.168 0.000 0.516 H82 C8 #8 H83 5 1 5 0 109.134 108.836 0.298 0.001 0.516 C6 C9 #9 H91 1 1 5 0 112.358 110.549 1.809 0.045 0.636 C6 C9 #9 H92 1 1 5 0 110.496 110.549 -0.053 0.000 0.636 C6 C9 #9 H93 1 1 5 0 111.153 110.549 0.604 0.005 0.636 H91 C9 #9 H92 5 1 5 0 107.026 108.836 -1.810 0.038 0.516 H91 C9 #9 H93 5 1 5 0 108.427 108.836 -0.409 0.002 0.516 H92 C9 #9 H93 5 1 5 0 107.154 108.836 -1.682 0.032 0.516 C7 O10 #10 H10 1 6 21 0 101.526 106.503 -4.977 0.446 0.793 TOTAL ANGLE STRAIN ENERGY = 10.7400 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 9 8 1 0 116.285 2.045 0.024 0.038 0.300 C6 N1 #1 N2 1 8 9 0 116.285 2.045 0.020 0.031 0.300 N2 N1 #1 C7 9 8 1 0 114.582 0.342 0.024 0.006 0.300 C7 N1 #1 N2 1 8 9 0 114.582 0.342 0.007 0.002 0.300 C6 N1 #1 C7 1 8 1 0 112.915 5.897 0.020 0.094 0.312 C7 N1 #1 C6 1 8 1 0 112.915 5.897 0.007 0.035 0.312 N1 N2 #2 C3 8 9 3 0 115.403 6.581 0.024 0.121 0.300 C3 N2 #2 N1 3 9 8 0 115.403 6.581 0.011 0.056 0.300 N2 C3 #3 N4 9 3 9 1 126.603 6.509 0.011 0.055 0.300 N4 C3 #3 N2 9 3 9 1 126.603 6.509 0.015 0.072 0.300 N2 C3 #3 C8 9 3 1 0 119.171 -0.617 0.011 -0.005 0.300 C8 C3 #3 N2 1 3 9 0 119.171 -0.617 0.011 -0.005 0.300 N4 C3 #3 C8 9 3 1 2 114.227 -0.905 0.015 -0.010 0.300 C8 C3 #3 N4 1 3 9 2 114.227 -0.905 0.011 -0.008 0.300 C3 N4 #4 N5 3 9 9 1 119.060 10.705 0.015 0.118 0.300 N5 N4 #4 C3 9 9 3 1 119.060 10.705 0.010 0.080 0.300 N4 N5 #5 C6 9 9 1 0 119.335 9.330 0.010 0.070 0.300 C6 N5 #5 N4 1 9 9 0 119.335 9.330 0.024 0.168 0.300 N1 C6 #6 N5 8 1 9 0 111.949 -2.131 0.020 -0.033 0.300 N5 C6 #6 N1 9 1 8 0 111.949 -2.131 0.024 -0.038 0.300 N1 C6 #6 C9 8 1 1 0 112.885 4.595 0.020 0.066 0.282 C9 C6 #6 N1 1 1 8 0 112.885 4.595 0.023 0.037 0.136 N1 C6 #6 H1 8 1 5 0 110.120 -0.177 0.020 -0.003 0.358 H1 C6 #6 N1 5 1 8 0 110.120 -0.177 0.005 0.000 0.027 N5 C6 #6 C9 9 1 1 0 105.643 -2.551 0.024 -0.046 0.300 C9 C6 #6 N5 1 1 9 0 105.643 -2.551 0.023 -0.045 0.300 N5 C6 #6 H1 9 1 5 0 106.898 -2.996 0.024 -0.075 0.418 H1 C6 #6 N5 5 1 9 0 106.898 -2.996 0.005 -0.001 0.040 C9 C6 #6 H1 1 1 5 0 109.075 -1.474 0.023 -0.020 0.227 H1 C6 #6 C9 5 1 1 0 109.075 -1.474 0.005 -0.001 0.070 N1 C7 #7 O10 8 1 6 0 109.673 -2.550 0.007 -0.014 0.300 O10 C7 #7 N1 6 1 8 0 109.673 -2.550 -0.003 0.006 0.300 N1 C7 #7 H71 8 1 5 0 114.196 3.899 0.007 0.026 0.358 H71 C7 #7 N1 5 1 8 0 114.196 3.899 -0.001 0.000 0.027 N1 C7 #7 H72 8 1 5 0 109.475 -0.822 0.007 -0.006 0.358 H72 C7 #7 N1 5 1 8 0 109.475 -0.822 0.003 0.000 0.027 O10 C7 #7 H71 6 1 5 0 109.314 0.737 -0.003 -0.002 0.436 H71 C7 #7 O10 5 1 6 0 109.314 0.737 -0.001 0.000 0.013 O10 C7 #7 H72 6 1 5 0 107.750 -0.827 -0.003 0.003 0.436 H72 C7 #7 O10 5 1 6 0 107.750 -0.827 0.003 0.000 0.013 H71 C7 #7 H72 5 1 5 0 106.200 -2.636 -0.001 0.000 0.115 H72 C7 #7 H71 5 1 5 0 106.200 -2.636 0.003 -0.002 0.115 C3 C8 #8 H81 3 1 5 0 109.418 1.033 0.011 0.005 0.157 H81 C8 #8 C3 5 1 3 0 109.418 1.033 0.001 0.000 0.115 C3 C8 #8 H82 3 1 5 0 110.720 2.335 0.011 0.010 0.157 H82 C8 #8 C3 5 1 3 0 110.720 2.335 0.000 0.000 0.115 C3 C8 #8 H83 3 1 5 0 109.413 1.028 0.011 0.005 0.157 H83 C8 #8 C3 5 1 3 0 109.413 1.028 0.001 0.000 0.115 H81 C8 #8 H82 5 1 5 0 109.124 0.288 0.001 0.000 0.115 H82 C8 #8 H81 5 1 5 0 109.124 0.288 0.000 0.000 0.115 H81 C8 #8 H83 5 1 5 0 109.004 0.168 0.001 0.000 0.115 H83 C8 #8 H81 5 1 5 0 109.004 0.168 0.001 0.000 0.115 H82 C8 #8 H83 5 1 5 0 109.134 0.298 0.000 0.000 0.115 H83 C8 #8 H82 5 1 5 0 109.134 0.298 0.001 0.000 0.115 C6 C9 #9 H91 1 1 5 0 112.358 1.809 0.023 0.024 0.227 H91 C9 #9 C6 5 1 1 0 112.358 1.809 0.000 0.000 0.070 C6 C9 #9 H92 1 1 5 0 110.496 -0.053 0.023 -0.001 0.227 H92 C9 #9 C6 5 1 1 0 110.496 -0.053 0.003 0.000 0.070 C6 C9 #9 H93 1 1 5 0 111.153 0.604 0.023 0.008 0.227 H93 C9 #9 C6 5 1 1 0 111.153 0.604 0.003 0.000 0.070 H91 C9 #9 H92 5 1 5 0 107.026 -1.810 0.000 0.000 0.115 H92 C9 #9 H91 5 1 5 0 107.026 -1.810 0.003 -0.002 0.115 H91 C9 #9 H93 5 1 5 0 108.427 -0.409 0.000 0.000 0.115 H93 C9 #9 H91 5 1 5 0 108.427 -0.409 0.003 0.000 0.115 H92 C9 #9 H93 5 1 5 0 107.154 -1.682 0.003 -0.002 0.115 H93 C9 #9 H92 5 1 5 0 107.154 -1.682 0.003 -0.001 0.115 C7 O10 #10 H10 1 6 21 0 101.526 -4.977 -0.003 0.009 0.256 H10 O10 #10 C7 21 6 1 0 101.526 -4.977 0.004 -0.007 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8170 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C6 C7 #7 9 8 1 1 40.263 0.000 0.000 N2 N1 C7 C6 #6 9 8 1 1 -39.585 0.000 0.000 C6 N1 C7 N2 #2 1 8 1 9 38.985 0.000 0.000 N2 C3 N4 C8 #8 9 3 9 1 0.000 0.000 0.130 N2 C3 C8 N4 #4 9 3 1 9 0.000 0.000 0.130 N4 C3 C8 N2 #2 9 3 1 9 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C3 #3 N4 8 9 3 9 0 1.433 0.010 0.000 16.000 0.000 N1 N2 #2 C3 #3 C8 8 9 3 1 0 -178.506 0.011 0.000 16.000 0.000 N1 C6 #6 N5 #5 N4 8 1 9 9 0 -25.226 0.000 0.000 0.000 0.000 N1 C6 #6 C9 #9 H91 8 1 1 5 0 67.857 -1.558 -0.744 -1.235 0.337 N1 C6 #6 C9 #9 H92 8 1 1 5 0 -172.687 -0.011 -0.744 -1.235 0.337 N1 C6 #6 C9 #9 H93 8 1 1 5 0 -53.854 -1.388 -0.744 -1.235 0.337 N1 C7 #7 O10 #10 H10 8 1 6 21 0 -40.778 0.047 0.000 0.000 0.200 N2 N1 #1 C6 #6 N5 9 8 1 9 0 39.237 0.014 0.000 -0.300 0.500 N2 N1 #1 C6 #6 C9 9 8 1 1 0 158.292 0.104 0.000 -0.300 0.500 N2 N1 #1 C6 #6 H1 9 8 1 5 0 -79.539 -0.170 0.000 -0.300 0.500 N2 N1 #1 C7 #7 O10 9 8 1 6 0 59.163 -0.221 0.000 -0.300 0.500 N2 N1 #1 C7 #7 H71 9 8 1 5 0 -177.763 0.001 0.000 -0.300 0.500 N2 N1 #1 C7 #7 H72 9 8 1 5 0 -58.861 -0.219 0.000 -0.300 0.500 N2 C3 #3 N4 #4 N5 9 3 9 9 1 13.451 0.097 0.000 1.800 0.000 N2 C3 #3 C8 #8 H81 9 3 1 5 0 -120.651 0.596 0.000 0.400 0.300 N2 C3 #3 C8 #8 H82 9 3 1 5 0 -0.336 0.300 0.000 0.400 0.300 N2 C3 #3 C8 #8 H83 9 3 1 5 0 119.988 0.600 0.000 0.400 0.300 C3 N2 #2 N1 #1 C6 3 9 8 1 0 -28.100 0.799 0.000 3.600 0.000 C3 N2 #2 N1 #1 C7 3 9 8 1 0 -162.808 0.315 0.000 3.600 0.000 C3 N4 #4 N5 #5 C6 3 9 9 1 0 0.675 0.002 0.000 12.000 0.000 N4 C3 #3 C8 #8 H81 9 3 1 5 2 59.403 0.371 0.000 0.500 0.350 N4 C3 #3 C8 #8 H82 9 3 1 5 2 179.718 0.000 0.000 0.500 0.350 N4 C3 #3 C8 #8 H83 9 3 1 5 2 -59.958 0.375 0.000 0.500 0.350 N4 N5 #5 C6 #6 C9 9 9 1 1 0 -148.472 0.000 0.000 0.000 0.000 N4 N5 #5 C6 #6 H1 9 9 1 5 0 95.440 0.000 0.000 0.000 0.000 N5 N4 #4 C3 #3 C8 9 9 3 1 1 -166.608 0.097 0.000 1.800 0.000 N5 C6 #6 N1 #1 C7 9 1 8 1 0 174.676 0.007 0.000 -0.300 0.500 N5 C6 #6 C9 #9 H91 9 1 1 5 0 -169.493 0.022 0.000 0.000 0.300 N5 C6 #6 C9 #9 H92 9 1 1 5 0 -50.036 0.020 0.000 0.000 0.300 N5 C6 #6 C9 #9 H93 9 1 1 5 0 68.796 0.016 0.000 0.000 0.300 C6 N1 #1 C7 #7 O10 1 8 1 6 0 -77.063 -0.192 0.000 -0.300 0.500 C6 N1 #1 C7 #7 H71 1 8 1 5 0 46.011 0.206 0.393 -0.385 0.562 C6 N1 #1 C7 #7 H72 1 8 1 5 0 164.913 0.064 0.393 -0.385 0.562 C7 N1 #1 C6 #6 C9 1 8 1 1 0 -66.269 0.358 -0.439 0.786 0.272 C7 N1 #1 C6 #6 H1 1 8 1 5 0 55.900 0.049 0.393 -0.385 0.562 H71 C7 #7 O10 #10 H10 5 1 6 21 0 -166.688 0.034 0.596 -0.276 0.346 H72 C7 #7 O10 #10 H10 5 1 6 21 0 78.313 0.167 0.596 -0.276 0.346 H91 C9 #9 C6 #6 H1 5 1 1 5 0 -54.897 -0.698 0.284 -1.386 0.314 H92 C9 #9 C6 #6 H1 5 1 1 5 0 64.559 -0.923 0.284 -1.386 0.314 H93 C9 #9 C6 #6 H1 5 1 1 5 0 -176.608 -0.002 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -0.7032 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 38.397 14.805 31.498 -16.693 25.986 -2.394 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #4 N1 #1 2.713 2.814 4.334 -1.519 9.264 3.917 0.071 N5 #5 N2 #2 2.775 1.518 2.601 -1.082 10.909 3.789 0.072 C6 #6 C3 #3 2.650 3.816 5.624 -1.807 28.558 3.961 0.068 C7 #7 C3 #3 3.539 -0.007 0.275 -0.282 22.898 3.961 0.068 C7 #7 N4 #4 4.132 -0.060 0.029 -0.090 -9.214 3.867 0.069 C7 #7 N5 #5 3.754 -0.067 0.101 -0.168 -8.858 3.867 0.069 C8 #8 N1 #1 3.654 -0.039 0.207 -0.245 -1.998 3.984 0.070 C8 #8 N5 #5 3.575 -0.046 0.186 -0.231 -1.031 3.867 0.069 C8 #8 C6 #6 4.130 -0.063 0.037 -0.099 2.501 3.938 0.068 C9 #9 N2 #2 3.721 -0.065 0.113 -0.178 0.000 3.867 0.069 C9 #9 C3 #3 4.022 -0.067 0.056 -0.123 0.000 3.961 0.068 C9 #9 N4 #4 3.522 -0.032 0.223 -0.255 0.000 3.867 0.069 C9 #9 C7 #7 3.035 0.725 1.458 -0.733 0.000 3.938 0.068 O10 #10 N2 #2 2.809 0.901 1.740 -0.840 29.800 3.682 0.073 O10 #10 C3 #3 3.887 -0.066 0.050 -0.116 -34.416 3.799 0.067 O10 #10 N5 #5 4.279 -0.044 0.010 -0.054 12.831 3.682 0.073 O10 #10 C6 #6 3.015 0.407 0.986 -0.580 -28.508 3.771 0.068 O10 #10 C9 #9 3.868 -0.066 0.049 -0.115 0.000 3.771 0.068 H71 #11 N2 #2 3.337 -0.029 0.055 -0.083 0.000 3.489 0.031 H71 #11 C6 #6 2.665 0.516 0.909 -0.393 0.000 3.599 0.028 H71 #11 C9 #9 2.678 0.485 0.865 -0.381 0.000 3.599 0.028 H72 #12 N2 #2 2.647 0.416 0.789 -0.373 0.000 3.489 0.031 H72 #12 C3 #3 3.920 -0.023 0.010 -0.033 0.000 3.633 0.027 H72 #12 C6 #6 3.370 -0.022 0.064 -0.086 0.000 3.599 0.028 H81 #13 N2 #2 3.131 -0.006 0.120 -0.126 0.000 3.489 0.031 H81 #13 N4 #4 2.691 0.329 0.665 -0.335 0.000 3.489 0.031 H81 #13 N5 #5 3.805 -0.025 0.010 -0.035 0.000 3.489 0.031 H82 #14 N1 #1 3.888 -0.025 0.013 -0.038 0.000 3.667 0.028 H82 #14 N2 #2 2.527 0.749 1.251 -0.502 0.000 3.489 0.031 H82 #14 N4 #4 3.351 -0.029 0.052 -0.081 0.000 3.489 0.031 H83 #15 N2 #2 3.128 -0.006 0.122 -0.127 0.000 3.489 0.031 H83 #15 N4 #4 2.695 0.322 0.654 -0.332 0.000 3.489 0.031 H91 #16 N1 #1 2.859 0.250 0.528 -0.278 0.000 3.667 0.028 H91 #16 N5 #5 3.377 -0.030 0.047 -0.077 0.000 3.489 0.031 H91 #16 C7 #7 2.834 0.217 0.482 -0.265 0.000 3.599 0.028 H91 #16 O10 #10 3.593 -0.030 0.013 -0.042 0.000 3.325 0.035 H91 #16 H71 #11 2.132 0.575 0.942 -0.367 0.000 2.970 0.022 H92 #17 N1 #1 3.441 -0.022 0.062 -0.084 0.000 3.667 0.028 H92 #17 N4 #4 3.805 -0.025 0.010 -0.035 0.000 3.489 0.031 H92 #17 N5 #5 2.563 0.633 1.091 -0.459 0.000 3.489 0.031 H93 #18 N1 #1 2.737 0.459 0.827 -0.368 0.000 3.667 0.028 H93 #18 N4 #4 3.685 -0.028 0.015 -0.044 0.000 3.489 0.031 H93 #18 N5 #5 2.727 0.270 0.577 -0.308 0.000 3.489 0.031 H93 #18 C7 #7 3.372 -0.022 0.064 -0.086 0.000 3.599 0.028 H93 #18 H71 #11 3.023 -0.021 0.017 -0.038 0.000 2.970 0.022 H10 #19 N1 #1 2.286 0.017 0.107 -0.090 -20.769 2.657 0.017 H10 #19 N2 #2 2.240 0.008 0.092 -0.084 -29.175 2.561 0.018 H10 #19 C3 #3 3.256 -0.033 0.039 -0.071 24.110 3.299 0.033 H10 #19 C6 #6 3.080 -0.027 0.072 -0.099 21.901 3.276 0.033 H10 #19 H71 #11 2.790 -0.021 0.021 -0.043 0.000 2.792 0.021 H10 #19 H72 #12 2.319 0.060 0.201 -0.141 0.000 2.792 0.021 H1 #20 N2 #2 2.851 0.125 0.357 -0.232 0.000 3.489 0.031 H1 #20 C3 #3 3.096 0.040 0.195 -0.155 0.000 3.633 0.027 H1 #20 N4 #4 2.889 0.095 0.308 -0.213 0.000 3.489 0.031 H1 #20 C7 #7 2.675 0.491 0.875 -0.383 0.000 3.599 0.028 H1 #20 O10 #10 2.713 0.146 0.411 -0.265 0.000 3.325 0.035 H1 #20 H71 #11 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022 H1 #20 H91 #16 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 H1 #20 H92 #17 2.527 0.033 0.156 -0.123 0.000 2.970 0.022 H1 #20 H93 #18 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H1 #20 H10 #19 2.804 -0.021 0.020 -0.041 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: HYDROXY-IMINO-PHENYL-ACETONITRILE (AT -60 DEG.C) 981051411 New Structure Name/Conformational Index: DUGMUN RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 -O- N1 #2 N=C N2 #3 NSP C1 #4 C=N C2 #5 CSP C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB H1 #12 HO H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 N1 #2 9 N2 #3 42 C1 #4 3 C2 #5 4 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 H1 #12 21 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H1 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.337 N1 #2 -0.513 N2 #3 -0.557 C1 #4 0.469 C2 #5 0.452 C3 #6 0.086 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 H1 #12 0.400 H4 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150 H8 #17 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 83.65887 Bond Stretching 1.85390 Angle Bending 5.51237 Out-of-Plane Bending 0.00000 Stretch-Bend 0.76949 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 39.25299 vdW Attraction -17.00959 Net vdW 22.24339 Electrostatic 53.27971 RMS gradient = 4.40E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #2 6 9 0 1.402 1.395 0.007 0.014 4.491 O1 #1 H1 #12 6 21 0 0.976 0.972 0.004 0.010 7.794 N1 #2 C1 #4 9 3 0 1.304 1.290 0.014 0.135 10.077 N2 #3 C2 #5 42 4 0 1.164 1.160 0.004 0.015 16.582 C1 #4 C2 #5 3 4 1 1.452 1.438 0.014 0.066 5.135 C1 #4 C3 #6 3 37 1 1.485 1.457 0.028 0.244 4.488 C3 #6 C4 #7 37 37 0 1.403 1.374 0.029 0.325 5.573 C3 #6 C8 #11 37 37 0 1.403 1.374 0.029 0.314 5.573 C4 #7 C5 #8 37 37 0 1.397 1.374 0.023 0.196 5.573 C4 #7 H4 #13 37 5 0 1.088 1.084 0.004 0.007 5.306 C5 #8 C6 #9 37 37 0 1.393 1.374 0.019 0.140 5.573 C5 #8 H5 #14 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #9 C7 #10 37 37 0 1.394 1.374 0.020 0.149 5.573 C6 #9 H6 #15 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #10 C8 #11 37 37 0 1.398 1.374 0.024 0.218 5.573 C7 #10 H7 #16 37 5 0 1.088 1.084 0.004 0.006 5.306 C8 #11 H8 #17 37 5 0 1.088 1.084 0.004 0.006 5.306 TOTAL BOND STRAIN ENERGY = 1.8539 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 H1 9 6 21 0 102.903 101.592 1.311 0.042 1.115 O1 N1 #2 C1 6 9 3 0 113.235 106.872 6.363 1.339 1.579 N1 C1 #4 C2 9 3 4 1 118.593 109.833 8.760 1.883 1.192 N1 C1 #4 C3 9 3 37 1 122.314 119.569 2.745 0.162 0.997 C2 C1 #4 C3 4 3 37 2 119.092 114.081 5.011 0.512 0.964 N2 C2 #5 C1 42 4 3 1 176.828 180.000 -3.172 0.103 0.469 C1 C3 #6 C4 3 37 37 1 118.841 114.475 4.366 0.323 0.798 C1 C3 #6 C8 3 37 37 1 122.058 114.475 7.583 0.953 0.798 C4 C3 #6 C8 37 37 37 0 119.101 119.977 -0.876 0.011 0.669 C3 C4 #7 C5 37 37 37 0 120.463 119.977 0.486 0.003 0.669 C3 C4 #7 H4 37 37 5 0 120.704 120.571 0.133 0.000 0.563 C5 C4 #7 H4 37 37 5 0 118.834 120.571 -1.737 0.038 0.563 C4 C5 #8 C6 37 37 37 0 120.022 119.977 0.045 0.000 0.669 C4 C5 #8 H5 37 37 5 0 119.959 120.571 -0.612 0.005 0.563 C6 C5 #8 H5 37 37 5 0 120.019 120.571 -0.552 0.004 0.563 C5 C6 #9 C7 37 37 37 0 119.992 119.977 0.015 0.000 0.669 C5 C6 #9 H6 37 37 5 0 120.000 120.571 -0.571 0.004 0.563 C7 C6 #9 H6 37 37 5 0 120.007 120.571 -0.564 0.004 0.563 C6 C7 #10 C8 37 37 37 0 120.225 119.977 0.248 0.001 0.669 C6 C7 #10 H7 37 37 5 0 119.857 120.571 -0.714 0.006 0.563 C8 C7 #10 H7 37 37 5 0 119.918 120.571 -0.653 0.005 0.563 C3 C8 #11 C7 37 37 37 0 120.198 119.977 0.221 0.001 0.669 C3 C8 #11 H8 37 37 5 0 121.920 120.571 1.349 0.022 0.563 C7 C8 #11 H8 37 37 5 0 117.883 120.571 -2.688 0.091 0.563 TOTAL ANGLE STRAIN ENERGY = 5.5124 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 H1 9 6 21 0 102.903 1.311 0.007 0.007 0.300 H1 O1 #1 N1 21 6 9 0 102.903 1.311 0.004 0.001 0.100 O1 N1 #2 C1 6 9 3 0 113.235 6.363 0.007 0.032 0.300 C1 N1 #2 O1 3 9 6 0 113.235 6.363 0.014 0.066 0.300 N1 C1 #4 C2 9 3 4 1 118.593 8.760 0.014 0.091 0.300 C2 C1 #4 N1 4 3 9 1 118.593 8.760 0.014 0.090 0.300 N1 C1 #4 C3 9 3 37 2 122.314 2.745 0.014 0.029 0.300 C3 C1 #4 N1 37 3 9 2 122.314 2.745 0.028 0.059 0.300 C2 C1 #4 C3 4 3 37 3 119.092 5.011 0.014 0.051 0.300 C3 C1 #4 C2 37 3 4 3 119.092 5.011 0.028 0.107 0.300 C1 C3 #6 C4 3 37 37 1 118.841 4.366 0.028 0.056 0.179 C4 C3 #6 C1 37 37 3 1 118.841 4.366 0.029 0.070 0.217 C1 C3 #6 C8 3 37 37 1 122.058 7.583 0.028 0.096 0.179 C8 C3 #6 C1 37 37 3 1 122.058 7.583 0.029 0.119 0.217 C4 C3 #6 C8 37 37 37 0 119.101 -0.876 0.029 0.027 -0.411 C8 C3 #6 C4 37 37 37 0 119.101 -0.876 0.029 0.026 -0.411 C3 C4 #7 C5 37 37 37 0 120.463 0.486 0.029 -0.015 -0.411 C5 C4 #7 C3 37 37 37 0 120.463 0.486 0.023 -0.011 -0.411 C3 C4 #7 H4 37 37 5 0 120.704 0.133 0.029 0.002 0.250 H4 C4 #7 C3 5 37 37 0 120.704 0.133 0.004 0.000 0.279 C5 C4 #7 H4 37 37 5 0 118.834 -1.737 0.023 -0.025 0.250 H4 C4 #7 C5 5 37 37 0 118.834 -1.737 0.004 -0.005 0.279 C4 C5 #8 C6 37 37 37 0 120.022 0.045 0.023 -0.001 -0.411 C6 C5 #8 C4 37 37 37 0 120.022 0.045 0.019 -0.001 -0.411 C4 C5 #8 H5 37 37 5 0 119.959 -0.612 0.023 -0.009 0.250 H5 C5 #8 C4 5 37 37 0 119.959 -0.612 0.004 -0.002 0.279 C6 C5 #8 H5 37 37 5 0 120.019 -0.552 0.019 -0.007 0.250 H5 C5 #8 C6 5 37 37 0 120.019 -0.552 0.004 -0.001 0.279 C5 C6 #9 C7 37 37 37 0 119.992 0.015 0.019 0.000 -0.411 C7 C6 #9 C5 37 37 37 0 119.992 0.015 0.020 0.000 -0.411 C5 C6 #9 H6 37 37 5 0 120.000 -0.571 0.019 -0.007 0.250 H6 C6 #9 C5 5 37 37 0 120.000 -0.571 0.004 -0.001 0.279 C7 C6 #9 H6 37 37 5 0 120.007 -0.564 0.020 -0.007 0.250 H6 C6 #9 C7 5 37 37 0 120.007 -0.564 0.004 -0.001 0.279 C6 C7 #10 C8 37 37 37 0 120.225 0.248 0.020 -0.005 -0.411 C8 C7 #10 C6 37 37 37 0 120.225 0.248 0.024 -0.006 -0.411 C6 C7 #10 H7 37 37 5 0 119.857 -0.714 0.020 -0.009 0.250 H7 C7 #10 C6 5 37 37 0 119.857 -0.714 0.004 -0.002 0.279 C8 C7 #10 H7 37 37 5 0 119.918 -0.653 0.024 -0.010 0.250 H7 C7 #10 C8 5 37 37 0 119.918 -0.653 0.004 -0.002 0.279 C3 C8 #11 C7 37 37 37 0 120.198 0.221 0.029 -0.007 -0.411 C7 C8 #11 C3 37 37 37 0 120.198 0.221 0.024 -0.005 -0.411 C3 C8 #11 H8 37 37 5 0 121.920 1.349 0.029 0.024 0.250 H8 C8 #11 C3 5 37 37 0 121.920 1.349 0.004 0.004 0.279 C7 C8 #11 H8 37 37 5 0 117.883 -2.688 0.024 -0.040 0.250 H8 C8 #11 C7 5 37 37 0 117.883 -2.688 0.004 -0.007 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7695 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C3 #6 9 3 4 37 0.000 0.000 0.130 N1 C1 C3 C2 #5 9 3 37 4 0.000 0.000 0.130 C2 C1 C3 N1 #2 4 3 37 9 0.000 0.000 0.130 C1 C3 C4 C8 #11 3 37 37 37 0.000 0.000 0.027 C1 C3 C8 C4 #7 3 37 37 37 0.000 0.000 0.027 C4 C3 C8 C1 #4 37 37 37 3 0.000 0.000 0.027 C3 C4 C5 H4 #13 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #14 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #15 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #10 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #8 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H7 #16 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C8 #11 37 37 5 37 0.000 0.000 0.015 C8 C7 H7 C6 #9 37 37 5 37 0.000 0.000 0.015 C3 C8 C7 H8 #17 37 37 37 5 0.000 0.000 0.015 C3 C8 H8 C7 #10 37 37 5 37 0.000 0.000 0.015 C7 C8 H8 C3 #6 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #2 C1 #4 C2 6 9 3 4 0 0.007 0.000 0.000 16.000 0.000 O1 N1 #2 C1 #4 C3 6 9 3 37 0 -179.998 0.000 0.000 16.000 0.000 N1 C1 #4 C3 #6 C4 9 3 37 37 1 0.002 0.000 0.000 2.500 0.000 N1 C1 #4 C3 #6 C8 9 3 37 37 1 -179.996 0.000 0.000 2.500 0.000 C1 N1 #2 O1 #1 H1 3 9 6 21 0 180.000 0.000 0.000 3.600 0.000 C1 C3 #6 C4 #7 C5 3 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C1 C3 #6 C4 #7 H4 3 37 37 5 0 0.000 0.000 0.000 7.000 0.000 C1 C3 #6 C8 #11 C7 3 37 37 37 0 -179.998 0.000 0.000 7.000 0.000 C1 C3 #6 C8 #11 H8 3 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 C2 C1 #4 C3 #6 C4 4 3 37 37 1 179.997 0.000 0.000 2.500 0.000 C2 C1 #4 C3 #6 C8 4 3 37 37 1 -0.001 0.000 0.000 2.500 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H5 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C3 C8 #11 C7 #10 C6 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C3 C8 #11 C7 #10 H7 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C4 C3 #6 C8 #11 C7 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C4 C3 #6 C8 #11 H8 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 C7 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 H6 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 C8 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 H7 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C6 C5 #8 C4 #7 H4 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C6 C7 #10 C8 #11 H8 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C7 C6 #9 C5 #8 H5 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C8 C3 #6 C4 #7 H4 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C8 C7 #10 C6 #9 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 H4 C4 #7 C5 #8 H5 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H5 C5 #8 C6 #9 H6 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H6 C6 #9 C7 #10 H7 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H7 C7 #10 C8 #11 H8 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 75.523 22.243 39.253 -17.010 53.280 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #3 O1 #1 3.311 0.009 0.324 -0.316 18.549 3.742 0.071 N2 #3 N1 #2 3.456 -0.018 0.269 -0.286 20.303 3.841 0.072 C2 #5 O1 #1 2.551 4.533 6.516 -1.983 -14.586 3.909 0.064 C3 #6 O1 #1 3.673 -0.047 0.149 -0.197 -1.943 3.936 0.063 C3 #6 N2 #3 3.556 0.025 0.344 -0.319 -3.316 4.055 0.068 C4 #7 O1 #1 4.257 -0.052 0.023 -0.075 3.897 3.936 0.063 C4 #7 N1 #2 2.862 1.920 3.103 -1.183 6.581 4.015 0.066 C4 #7 C2 #5 3.803 -0.032 0.217 -0.249 -4.383 4.174 0.068 C5 #8 N1 #2 4.258 -0.059 0.031 -0.090 5.931 4.015 0.066 C5 #8 C1 #4 3.778 -0.042 0.184 -0.227 -4.575 4.095 0.067 C6 #9 C1 #4 4.290 -0.062 0.037 -0.099 -5.381 4.095 0.067 C6 #9 C3 #6 2.805 3.822 5.631 -1.810 -1.128 4.193 0.068 C7 #10 C1 #4 3.803 -0.047 0.170 -0.217 -4.545 4.095 0.067 C7 #10 C2 #5 4.335 -0.064 0.042 -0.106 -5.136 4.174 0.068 C7 #10 C4 #7 2.788 4.048 5.927 -1.879 1.974 4.193 0.068 C8 #11 N1 #2 3.717 -0.045 0.175 -0.220 5.088 4.015 0.066 C8 #11 N2 #3 3.624 -0.007 0.275 -0.283 7.554 4.055 0.068 C8 #11 C2 #5 2.937 2.265 3.577 -1.312 -5.655 4.174 0.068 C8 #11 C5 #8 2.794 3.975 5.832 -1.857 1.971 4.193 0.068 H1 #12 C1 #4 3.029 -0.019 0.095 -0.114 15.168 3.299 0.033 H1 #12 C2 #5 3.516 -0.030 0.019 -0.049 16.842 3.384 0.032 H4 #13 N1 #2 2.542 0.699 1.183 -0.484 -9.860 3.489 0.031 H4 #13 C1 #4 2.700 0.481 0.855 -0.375 6.368 3.633 0.027 H4 #13 C6 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H4 #13 C7 #10 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H4 #13 C8 #11 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H5 #14 C3 #6 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025 H5 #14 C7 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H5 #14 C8 #11 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H5 #14 H4 #13 2.465 0.063 0.208 -0.145 2.228 2.970 0.022 H6 #15 C3 #6 3.893 -0.024 0.018 -0.041 1.089 3.793 0.025 H6 #15 C4 #7 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #15 C8 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H6 #15 H5 #14 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H7 #16 C3 #6 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025 H7 #16 C4 #7 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H7 #16 C5 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H7 #16 H6 #15 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H8 #17 N2 #3 2.971 0.078 0.271 -0.194 -9.186 3.563 0.030 H8 #17 C1 #4 2.787 0.315 0.621 -0.306 6.174 3.633 0.027 H8 #17 C2 #5 2.617 0.950 1.473 -0.523 8.443 3.763 0.025 H8 #17 C4 #7 3.420 -0.007 0.089 -0.096 -1.615 3.793 0.025 H8 #17 C5 #8 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H8 #17 C6 #9 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H8 #17 H7 #16 2.449 0.072 0.223 -0.151 2.242 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-METHYLDIMESYLAMINE (AT -95 DEG.C) 981051411 New Structure Name/Conformational Index: DUGWIL01 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N S2 #2 SO2N O1 #3 O2S O2 #4 O2S O3 #5 O2S O4 #6 O2S N1 #7 NSO2 C1 #8 CR C2 #9 CR C3 #10 CR H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC H9 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 S2 #2 18 O1 #3 32 O2 #4 32 O3 #5 32 O4 #6 32 N1 #7 43 C1 #8 1 C2 #9 1 C3 #10 1 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 H9 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 N1 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H9 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.333 S2 #2 1.333 O1 #3 -0.650 O2 #4 -0.650 O3 #5 -0.650 O4 #6 -0.650 N1 #7 -0.632 C1 #8 0.105 C2 #9 0.105 C3 #10 0.356 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H9 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -157.51275 Bond Stretching 0.85833 Angle Bending 4.12557 Out-of-Plane Bending 0.00000 Stretch-Bend -0.65498 Bond Torsion Rotatable Bonds 8.04024 Ring Bonds 0.00000 Total Torsion 8.04024 Nonbonded vdW Repulsion 24.90604 vdW Attraction -17.05698 Net vdW 7.84906 Electrostatic -177.73097 RMS gradient = 2.87E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #3 18 32 0 1.446 1.450 -0.004 0.010 10.748 S1 #1 O2 #4 18 32 0 1.450 1.450 0.000 0.000 10.748 S1 #1 N1 #7 18 43 0 1.671 1.710 -0.039 0.381 3.301 S1 #1 C1 #8 18 1 0 1.785 1.772 0.013 0.038 3.258 S2 #2 O3 #5 18 32 0 1.447 1.450 -0.003 0.007 10.748 S2 #2 O4 #6 18 32 0 1.451 1.450 0.001 0.001 10.748 S2 #2 N1 #7 18 43 0 1.672 1.710 -0.038 0.370 3.301 S2 #2 C2 #9 18 1 0 1.784 1.772 0.012 0.033 3.258 N1 #7 C3 #10 43 1 0 1.473 1.472 0.001 0.000 3.971 C1 #8 H1 #11 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #8 H2 #12 1 5 0 1.089 1.093 -0.004 0.007 4.766 C1 #8 H3 #13 1 5 0 1.091 1.093 -0.002 0.002 4.766 C2 #9 H4 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #9 H5 #15 1 5 0 1.088 1.093 -0.005 0.007 4.766 C2 #9 H6 #16 1 5 0 1.091 1.093 -0.002 0.001 4.766 C3 #10 H7 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #10 H8 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #10 H9 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.8583 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 119.348 120.924 -1.576 0.086 1.569 O1 S1 #1 N1 32 18 43 0 109.393 108.548 0.845 0.024 1.569 O1 S1 #1 C1 32 18 1 0 108.222 107.066 1.156 0.042 1.446 O2 S1 #1 N1 32 18 43 0 107.568 108.548 -0.980 0.033 1.569 O2 S1 #1 C1 32 18 1 0 107.116 107.066 0.050 0.000 1.446 N1 S1 #1 C1 43 18 1 0 104.146 98.014 6.132 1.143 1.449 O3 S2 #2 O4 32 18 32 0 119.440 120.924 -1.484 0.077 1.569 O3 S2 #2 N1 32 18 43 0 108.510 108.548 -0.038 0.000 1.569 O3 S2 #2 C2 32 18 1 0 109.501 107.066 2.435 0.185 1.446 O4 S2 #2 N1 32 18 43 0 107.208 108.548 -1.340 0.062 1.569 O4 S2 #2 C2 32 18 1 0 106.460 107.066 -0.606 0.012 1.446 N1 S2 #2 C2 43 18 1 0 104.758 98.014 6.744 1.377 1.449 S1 N1 #7 S2 18 43 18 0 120.018 120.463 -0.445 0.005 1.144 S1 N1 #7 C3 18 43 1 0 116.380 115.011 1.369 0.045 1.116 S2 N1 #7 C3 18 43 1 0 114.333 115.011 -0.678 0.011 1.116 S1 C1 #8 H1 18 1 5 0 107.353 106.855 0.498 0.004 0.663 S1 C1 #8 H2 18 1 5 0 110.198 106.855 3.343 0.159 0.663 S1 C1 #8 H3 18 1 5 0 109.420 106.855 2.565 0.094 0.663 H1 C1 #8 H2 5 1 5 0 108.975 108.836 0.139 0.000 0.516 H1 C1 #8 H3 5 1 5 0 109.252 108.836 0.416 0.002 0.516 H2 C1 #8 H3 5 1 5 0 111.544 108.836 2.708 0.081 0.516 S2 C2 #9 H4 18 1 5 0 107.392 106.855 0.537 0.004 0.663 S2 C2 #9 H5 18 1 5 0 110.408 106.855 3.553 0.179 0.663 S2 C2 #9 H6 18 1 5 0 109.046 106.855 2.191 0.069 0.663 H4 C2 #9 H5 5 1 5 0 108.656 108.836 -0.180 0.000 0.516 H4 C2 #9 H6 5 1 5 0 109.261 108.836 0.425 0.002 0.516 H5 C2 #9 H6 5 1 5 0 111.965 108.836 3.129 0.108 0.516 N1 C3 #10 H7 43 1 5 0 112.182 109.083 3.099 0.143 0.692 N1 C3 #10 H8 43 1 5 0 110.935 109.083 1.852 0.051 0.692 N1 C3 #10 H9 43 1 5 0 109.986 109.083 0.903 0.012 0.692 H7 C3 #10 H8 5 1 5 0 108.010 108.836 -0.826 0.008 0.516 H7 C3 #10 H9 5 1 5 0 105.914 108.836 -2.922 0.099 0.516 H8 C3 #10 H9 5 1 5 0 109.663 108.836 0.827 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 4.1256 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 119.348 -1.576 -0.004 0.006 0.404 O2 S1 #1 O1 32 18 32 0 119.348 -1.576 0.000 0.000 0.404 O1 S1 #1 N1 32 18 43 0 109.393 0.845 -0.004 -0.003 0.384 N1 S1 #1 O1 43 18 32 0 109.393 0.845 -0.039 -0.023 0.281 O1 S1 #1 C1 32 18 1 0 108.222 1.156 -0.004 -0.004 0.390 C1 S1 #1 O1 1 18 32 0 108.222 1.156 0.013 -0.003 -0.091 O2 S1 #1 N1 32 18 43 0 107.568 -0.980 0.000 0.000 0.384 N1 S1 #1 O2 43 18 32 0 107.568 -0.980 -0.039 0.027 0.281 O2 S1 #1 C1 32 18 1 0 107.116 0.050 0.000 0.000 0.390 C1 S1 #1 O2 1 18 32 0 107.116 0.050 0.013 0.000 -0.091 N1 S1 #1 C1 43 18 1 0 104.146 6.132 -0.039 -0.360 0.607 C1 S1 #1 N1 1 18 43 0 104.146 6.132 0.013 -0.002 -0.008 O3 S2 #2 O4 32 18 32 0 119.440 -1.484 -0.003 0.004 0.404 O4 S2 #2 O3 32 18 32 0 119.440 -1.484 0.001 -0.002 0.404 O3 S2 #2 N1 32 18 43 0 108.510 -0.038 -0.003 0.000 0.384 N1 S2 #2 O3 43 18 32 0 108.510 -0.038 -0.038 0.001 0.281 O3 S2 #2 C2 32 18 1 0 109.501 2.435 -0.003 -0.007 0.390 C2 S2 #2 O3 1 18 32 0 109.501 2.435 0.012 -0.007 -0.091 O4 S2 #2 N1 32 18 43 0 107.208 -1.340 0.001 -0.002 0.384 N1 S2 #2 O4 43 18 32 0 107.208 -1.340 -0.038 0.036 0.281 O4 S2 #2 C2 32 18 1 0 106.460 -0.606 0.001 -0.001 0.390 C2 S2 #2 O4 1 18 32 0 106.460 -0.606 0.012 0.002 -0.091 N1 S2 #2 C2 43 18 1 0 104.758 6.744 -0.038 -0.391 0.607 C2 S2 #2 N1 1 18 43 0 104.758 6.744 0.012 -0.002 -0.008 S1 N1 #7 S2 18 43 18 0 120.018 -0.445 -0.039 0.022 0.500 S2 N1 #7 S1 18 43 18 0 120.018 -0.445 -0.038 0.021 0.500 S1 N1 #7 C3 18 43 1 0 116.380 1.369 -0.039 -0.066 0.500 C3 N1 #7 S1 1 43 18 0 116.380 1.369 0.001 0.001 0.300 S2 N1 #7 C3 18 43 1 0 114.333 -0.678 -0.038 0.032 0.500 C3 N1 #7 S2 1 43 18 0 114.333 -0.678 0.001 0.000 0.300 S1 C1 #8 H1 18 1 5 0 107.353 0.498 0.013 0.004 0.218 H1 C1 #8 S1 5 1 18 0 107.353 0.498 0.000 0.000 0.121 S1 C1 #8 H2 18 1 5 0 110.198 3.343 0.013 0.024 0.218 H2 C1 #8 S1 5 1 18 0 110.198 3.343 -0.004 -0.004 0.121 S1 C1 #8 H3 18 1 5 0 109.420 2.565 0.013 0.018 0.218 H3 C1 #8 S1 5 1 18 0 109.420 2.565 -0.002 -0.002 0.121 H1 C1 #8 H2 5 1 5 0 108.975 0.139 0.000 0.000 0.115 H2 C1 #8 H1 5 1 5 0 108.975 0.139 -0.004 0.000 0.115 H1 C1 #8 H3 5 1 5 0 109.252 0.416 0.000 0.000 0.115 H3 C1 #8 H1 5 1 5 0 109.252 0.416 -0.002 0.000 0.115 H2 C1 #8 H3 5 1 5 0 111.544 2.708 -0.004 -0.003 0.115 H3 C1 #8 H2 5 1 5 0 111.544 2.708 -0.002 -0.002 0.115 S2 C2 #9 H4 18 1 5 0 107.392 0.537 0.012 0.004 0.218 H4 C2 #9 S2 5 1 18 0 107.392 0.537 0.000 0.000 0.121 S2 C2 #9 H5 18 1 5 0 110.408 3.553 0.012 0.023 0.218 H5 C2 #9 S2 5 1 18 0 110.408 3.553 -0.005 -0.005 0.121 S2 C2 #9 H6 18 1 5 0 109.046 2.191 0.012 0.014 0.218 H6 C2 #9 S2 5 1 18 0 109.046 2.191 -0.002 -0.001 0.121 H4 C2 #9 H5 5 1 5 0 108.656 -0.180 0.000 0.000 0.115 H5 C2 #9 H4 5 1 5 0 108.656 -0.180 -0.005 0.000 0.115 H4 C2 #9 H6 5 1 5 0 109.261 0.425 0.000 0.000 0.115 H6 C2 #9 H4 5 1 5 0 109.261 0.425 -0.002 0.000 0.115 H5 C2 #9 H6 5 1 5 0 111.965 3.129 -0.005 -0.004 0.115 H6 C2 #9 H5 5 1 5 0 111.965 3.129 -0.002 -0.002 0.115 N1 C3 #10 H7 43 1 5 0 112.182 3.099 0.001 0.002 0.300 H7 C3 #10 N1 5 1 43 0 112.182 3.099 0.001 0.000 0.100 N1 C3 #10 H8 43 1 5 0 110.935 1.852 0.001 0.001 0.300 H8 C3 #10 N1 5 1 43 0 110.935 1.852 0.001 0.001 0.100 N1 C3 #10 H9 43 1 5 0 109.986 0.903 0.001 0.001 0.300 H9 C3 #10 N1 5 1 43 0 109.986 0.903 0.002 0.000 0.100 H7 C3 #10 H8 5 1 5 0 108.010 -0.826 0.001 0.000 0.115 H8 C3 #10 H7 5 1 5 0 108.010 -0.826 0.001 0.000 0.115 H7 C3 #10 H9 5 1 5 0 105.914 -2.922 0.001 0.000 0.115 H9 C3 #10 H7 5 1 5 0 105.914 -2.922 0.002 -0.001 0.115 H8 C3 #10 H9 5 1 5 0 109.663 0.827 0.001 0.000 0.115 H9 C3 #10 H8 5 1 5 0 109.663 0.827 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6550 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 S2 C3 #10 18 43 18 1 31.041 0.000 0.000 S1 N1 C3 S2 #2 18 43 1 18 -29.893 0.000 0.000 S2 N1 C3 S1 #1 18 43 1 18 29.342 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #7 S2 #2 O3 18 43 18 32 0 -50.755 0.020 0.000 0.000 0.350 S1 N1 #7 S2 #2 O4 18 43 18 32 0 178.982 0.000 0.000 0.000 0.350 S1 N1 #7 S2 #2 C2 18 43 18 1 0 66.132 0.009 0.000 0.000 0.350 S1 N1 #7 C3 #10 H7 18 43 1 5 0 -29.011 0.119 0.357 -0.918 0.000 S1 N1 #7 C3 #10 H8 18 43 1 5 0 91.884 -0.744 0.357 -0.918 0.000 S1 N1 #7 C3 #10 H9 18 43 1 5 0 -146.616 -0.248 0.357 -0.918 0.000 S2 N1 #7 S1 #1 O1 18 43 18 32 0 -39.447 0.092 0.000 0.000 0.350 S2 N1 #7 S1 #1 O2 18 43 18 32 0 -170.479 0.021 0.000 0.000 0.350 S2 N1 #7 S1 #1 C1 18 43 18 1 0 76.058 0.058 0.000 0.000 0.350 S2 N1 #7 C3 #10 H7 18 43 1 5 0 -175.851 -0.004 0.357 -0.918 0.000 S2 N1 #7 C3 #10 H8 18 43 1 5 0 -54.956 -0.334 0.357 -0.918 0.000 S2 N1 #7 C3 #10 H9 18 43 1 5 0 66.544 -0.523 0.357 -0.918 0.000 O1 S1 #1 N1 #7 C3 32 18 43 1 0 175.694 0.029 1.588 1.499 1.410 O1 S1 #1 C1 #8 H1 32 18 1 5 0 -71.865 0.565 0.000 0.585 0.388 O1 S1 #1 C1 #8 H2 32 18 1 5 0 46.685 0.355 0.000 0.585 0.388 O1 S1 #1 C1 #8 H3 32 18 1 5 0 169.680 0.046 0.000 0.585 0.388 O2 S1 #1 N1 #7 C3 32 18 43 1 0 44.662 2.315 1.588 1.499 1.410 O2 S1 #1 C1 #8 H1 32 18 1 5 0 58.022 0.422 0.000 0.585 0.388 O2 S1 #1 C1 #8 H2 32 18 1 5 0 176.572 0.005 0.000 0.585 0.388 O2 S1 #1 C1 #8 H3 32 18 1 5 0 -60.432 0.443 0.000 0.585 0.388 O3 S2 #2 N1 #7 C3 32 18 43 1 0 94.779 3.096 1.588 1.499 1.410 O3 S2 #2 C2 #9 H4 32 18 1 5 0 -81.786 0.686 0.000 0.585 0.388 O3 S2 #2 C2 #9 H5 32 18 1 5 0 36.521 0.336 0.000 0.585 0.388 O3 S2 #2 C2 #9 H6 32 18 1 5 0 159.932 0.166 0.000 0.585 0.388 O4 S2 #2 N1 #7 C3 32 18 43 1 0 -35.485 2.451 1.588 1.499 1.410 O4 S2 #2 C2 #9 H4 32 18 1 5 0 48.630 0.363 0.000 0.585 0.388 O4 S2 #2 C2 #9 H5 32 18 1 5 0 166.937 0.074 0.000 0.585 0.388 O4 S2 #2 C2 #9 H6 32 18 1 5 0 -69.652 0.539 0.000 0.585 0.388 N1 S1 #1 C1 #8 H1 43 18 1 5 0 171.808 -0.003 0.000 -0.412 0.121 N1 S1 #1 C1 #8 H2 43 18 1 5 0 -69.642 -0.355 0.000 -0.412 0.121 N1 S1 #1 C1 #8 H3 43 18 1 5 0 53.354 -0.262 0.000 -0.412 0.121 N1 S2 #2 C2 #9 H4 43 18 1 5 0 162.010 -0.014 0.000 -0.412 0.121 N1 S2 #2 C2 #9 H5 43 18 1 5 0 -79.683 -0.369 0.000 -0.412 0.121 N1 S2 #2 C2 #9 H6 43 18 1 5 0 43.728 -0.176 0.000 -0.412 0.121 C1 S1 #1 N1 #7 C3 1 18 43 1 0 -68.801 -1.032 -0.914 -0.482 0.179 C2 S2 #2 N1 #7 C3 1 18 43 1 0 -148.335 -0.104 -0.914 -0.482 0.179 TOTAL TORSION STRAIN ENERGY = 8.0402 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -161.842 7.849 24.906 -17.057 -177.731 8.040 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 S2 #2 3.136 0.524 1.517 -0.993 -67.715 3.830 0.136 O2 #4 S2 #2 4.078 -0.119 0.060 -0.180 -52.264 3.830 0.136 O3 #5 S1 #1 3.205 0.325 1.188 -0.864 -66.288 3.830 0.136 O3 #5 O1 #3 3.363 -0.054 0.193 -0.247 41.107 3.620 0.076 O4 #6 S1 #1 4.081 -0.119 0.060 -0.179 -52.225 3.830 0.136 C1 #8 S2 #2 3.543 -0.012 0.551 -0.563 9.719 3.968 0.135 C1 #8 O3 #5 3.117 0.249 0.745 -0.495 -7.169 3.795 0.069 C2 #9 S1 #1 3.439 0.101 0.785 -0.683 10.008 3.968 0.135 C2 #9 O1 #3 2.935 0.701 1.431 -0.730 -7.606 3.795 0.069 C2 #9 C1 #8 4.511 -0.044 0.011 -0.056 0.806 3.938 0.068 C3 #10 O1 #3 3.882 -0.067 0.052 -0.119 -14.646 3.795 0.069 C3 #10 O2 #4 2.949 0.655 1.364 -0.709 -19.202 3.795 0.069 C3 #10 O3 #5 3.389 -0.007 0.281 -0.288 -16.742 3.795 0.069 C3 #10 O4 #6 2.833 1.141 2.056 -0.915 -19.971 3.795 0.069 C3 #10 C1 #8 3.273 0.190 0.640 -0.451 2.804 3.938 0.068 C3 #10 C2 #9 4.024 -0.066 0.051 -0.118 2.288 3.938 0.068 H1 #11 O1 #3 2.942 0.017 0.183 -0.166 0.000 3.368 0.034 H1 #11 O2 #4 2.814 0.085 0.307 -0.222 0.000 3.368 0.034 H1 #11 N1 #7 3.662 -0.029 0.021 -0.050 0.000 3.563 0.030 H2 #12 S2 #2 3.287 -0.016 0.196 -0.212 0.000 3.643 0.054 H2 #12 O1 #3 2.799 0.097 0.326 -0.229 0.000 3.368 0.034 H2 #12 O2 #4 3.534 -0.032 0.019 -0.050 0.000 3.368 0.034 H2 #12 O3 #5 2.463 0.738 1.260 -0.522 0.000 3.368 0.034 H2 #12 N1 #7 3.020 0.051 0.225 -0.174 0.000 3.563 0.030 H2 #12 C3 #10 3.740 -0.027 0.017 -0.044 0.000 3.599 0.028 H3 #13 S2 #2 3.803 -0.051 0.031 -0.082 0.000 3.643 0.054 H3 #13 O1 #3 3.534 -0.032 0.019 -0.050 0.000 3.368 0.034 H3 #13 O2 #4 2.864 0.053 0.251 -0.198 0.000 3.368 0.034 H3 #13 O3 #5 3.440 -0.034 0.026 -0.060 0.000 3.368 0.034 H3 #13 N1 #7 2.869 0.158 0.401 -0.243 0.000 3.563 0.030 H3 #13 C3 #10 2.886 0.160 0.395 -0.235 0.000 3.599 0.028 H4 #14 O3 #5 3.045 -0.012 0.121 -0.133 0.000 3.368 0.034 H4 #14 O4 #6 2.733 0.159 0.427 -0.268 0.000 3.368 0.034 H4 #14 N1 #7 3.653 -0.029 0.022 -0.050 0.000 3.563 0.030 H5 #15 S1 #1 3.290 -0.017 0.193 -0.211 0.000 3.643 0.054 H5 #15 O1 #3 2.392 1.038 1.667 -0.629 0.000 3.368 0.034 H5 #15 O3 #5 2.769 0.122 0.368 -0.246 0.000 3.368 0.034 H5 #15 O4 #6 3.518 -0.032 0.020 -0.052 0.000 3.368 0.034 H5 #15 N1 #7 3.126 0.011 0.150 -0.139 0.000 3.563 0.030 H6 #16 S1 #1 3.520 -0.052 0.084 -0.136 0.000 3.643 0.054 H6 #16 O1 #3 3.082 -0.018 0.105 -0.123 0.000 3.368 0.034 H6 #16 O3 #5 3.528 -0.032 0.019 -0.051 0.000 3.368 0.034 H6 #16 O4 #6 2.918 0.027 0.202 -0.175 0.000 3.368 0.034 H6 #16 N1 #7 2.802 0.234 0.516 -0.282 0.000 3.563 0.030 H7 #17 S1 #1 2.743 0.802 1.484 -0.681 0.000 3.643 0.054 H7 #17 S2 #2 3.613 -0.054 0.060 -0.115 0.000 3.643 0.054 H7 #17 O2 #4 2.465 0.729 1.247 -0.518 0.000 3.368 0.034 H7 #17 C1 #8 3.344 -0.020 0.071 -0.091 0.000 3.599 0.028 H7 #17 H3 #13 2.852 -0.020 0.036 -0.056 0.000 2.970 0.022 H8 #18 S1 #1 3.191 0.022 0.279 -0.257 0.000 3.643 0.054 H8 #18 S2 #2 2.845 0.477 1.016 -0.539 0.000 3.643 0.054 H8 #18 O2 #4 3.637 -0.029 0.013 -0.042 0.000 3.368 0.034 H8 #18 O3 #5 3.177 -0.029 0.072 -0.101 0.000 3.368 0.034 H8 #18 O4 #6 2.967 0.008 0.166 -0.157 0.000 3.368 0.034 H8 #18 C1 #8 3.195 0.001 0.123 -0.122 0.000 3.599 0.028 H8 #18 H3 #13 2.576 0.016 0.125 -0.109 0.000 2.970 0.022 H9 #19 S1 #1 3.547 -0.053 0.076 -0.129 0.000 3.643 0.054 H9 #19 S2 #2 2.926 0.301 0.750 -0.450 0.000 3.643 0.054 H9 #19 O4 #6 2.596 0.368 0.741 -0.373 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-ACETYL-1,4-DIHYDRO-4,4-DIOXO-4-THIA-PYRIDINE 981051411 New Structure Name/Conformational Index: DUJHEV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 8 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 O1 #2 O2S O2 #3 O2S C1 #4 C=C C2 #5 C=C C3 #6 C=C C4 #7 C=C N1 #8 NC=O C5 #9 C=ON C6 #10 CR O3 #11 O=CN H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H61 #16 HC H62 #17 HC H63 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 C1 #4 2 C2 #5 2 C3 #6 2 C4 #7 2 N1 #8 10 C5 #9 3 C6 #10 1 O3 #11 7 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H61 #16 5 H62 #17 5 H63 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 N1 #8 0.000 C5 #9 0.000 C6 #10 0.000 O3 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.334 O1 #2 -0.650 O2 #3 -0.650 C1 #4 -0.041 C2 #5 -0.167 C3 #6 -0.167 C4 #7 -0.041 N1 #8 -0.278 C5 #9 0.569 C6 #10 0.061 O3 #11 -0.570 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H61 #16 0.000 H62 #17 0.000 H63 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 4.35716 Bond Stretching 1.80886 Angle Bending 7.59265 Out-of-Plane Bending 0.00000 Stretch-Bend 0.41603 Bond Torsion Rotatable Bonds 0.21507 Ring Bonds 0.00000 Total Torsion 0.21507 Nonbonded vdW Repulsion 32.56079 vdW Attraction -16.39705 Net vdW 16.16374 Electrostatic -21.83919 RMS gradient = 3.19E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.451 1.450 0.001 0.000 10.748 S1 #1 O2 #3 18 32 0 1.451 1.450 0.001 0.000 10.748 S1 #1 C2 #5 18 2 0 1.711 1.728 -0.017 0.084 3.789 S1 #1 C3 #6 18 2 0 1.713 1.728 -0.015 0.060 3.789 C1 #4 C2 #5 2 2 0 1.335 1.333 0.002 0.002 9.505 C1 #4 N1 #8 2 10 0 1.391 1.362 0.029 0.358 6.329 C1 #4 H1 #12 2 5 0 1.091 1.083 0.008 0.023 5.170 C2 #5 H2 #13 2 5 0 1.080 1.083 -0.003 0.003 5.170 C3 #6 C4 #7 2 2 0 1.336 1.333 0.003 0.006 9.505 C3 #6 H3 #14 2 5 0 1.080 1.083 -0.003 0.003 5.170 C4 #7 N1 #8 2 10 0 1.388 1.362 0.026 0.282 6.329 C4 #7 H4 #15 2 5 0 1.086 1.083 0.003 0.004 5.170 N1 #8 C5 #9 10 3 0 1.413 1.369 0.044 0.735 5.829 C5 #9 C6 #10 3 1 0 1.511 1.492 0.019 0.106 4.190 C5 #9 O3 #11 3 7 0 1.235 1.222 0.013 0.142 12.950 C6 #10 H61 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #10 H62 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #10 H63 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.8089 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 119.761 120.924 -1.163 0.047 1.569 O1 S1 #1 C2 32 18 2 0 108.112 108.979 -0.867 0.024 1.422 O1 S1 #1 C3 32 18 2 0 107.785 108.979 -1.194 0.045 1.422 O2 S1 #1 C2 32 18 2 0 108.114 108.979 -0.865 0.023 1.422 O2 S1 #1 C3 32 18 2 0 107.788 108.979 -1.191 0.045 1.422 C2 S1 #1 C3 2 18 2 0 104.218 101.492 2.726 0.200 1.254 C2 C1 #4 N1 2 2 10 0 128.281 120.828 7.453 1.158 1.003 C2 C1 #4 H1 2 2 5 0 116.945 121.004 -4.059 0.199 0.535 N1 C1 #4 H1 10 2 5 0 114.774 114.859 -0.085 0.000 0.667 S1 C2 #5 C1 18 2 2 0 120.767 114.561 6.206 0.843 1.044 S1 C2 #5 H2 18 2 5 0 117.207 119.053 -1.846 0.041 0.548 C1 C2 #5 H2 2 2 5 0 122.026 121.004 1.022 0.012 0.535 S1 C3 #6 C4 18 2 2 0 121.104 114.561 6.543 0.935 1.044 S1 C3 #6 H3 18 2 5 0 116.742 119.053 -2.311 0.065 0.548 C4 C3 #6 H3 2 2 5 0 122.154 121.004 1.150 0.015 0.535 C3 C4 #7 N1 2 2 10 0 127.845 120.828 7.017 1.030 1.003 C3 C4 #7 H4 2 2 5 0 115.816 121.004 -5.188 0.327 0.535 N1 C4 #7 H4 10 2 5 0 116.339 114.859 1.480 0.032 0.667 C1 N1 #8 C4 2 10 2 0 117.785 112.878 4.907 0.584 1.146 C1 N1 #8 C5 2 10 3 0 118.148 120.703 -2.555 0.146 1.000 C4 N1 #8 C5 2 10 3 0 124.067 120.703 3.364 0.242 1.000 N1 C5 #9 C6 10 3 1 0 117.580 112.735 4.845 0.489 0.984 N1 C5 #9 O3 10 3 7 0 123.212 127.152 -3.940 0.317 0.907 C6 C5 #9 O3 1 3 7 0 119.208 124.410 -5.202 0.577 0.938 C5 C6 #10 H61 3 1 5 0 110.399 108.385 2.014 0.057 0.650 C5 C6 #10 H62 3 1 5 0 109.177 108.385 0.792 0.009 0.650 C5 C6 #10 H63 3 1 5 0 110.399 108.385 2.014 0.057 0.650 H61 C6 #10 H62 5 1 5 0 107.881 108.836 -0.955 0.010 0.516 H61 C6 #10 H63 5 1 5 0 111.015 108.836 2.179 0.053 0.516 H62 C6 #10 H63 5 1 5 0 107.883 108.836 -0.953 0.010 0.516 TOTAL ANGLE STRAIN ENERGY = 7.5926 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 119.761 -1.163 0.001 -0.001 0.404 O2 S1 #1 O1 32 18 32 0 119.761 -1.163 0.001 -0.001 0.404 O1 S1 #1 C2 32 18 2 0 108.112 -0.867 0.001 0.000 0.300 C2 S1 #1 O1 2 18 32 0 108.112 -0.867 -0.017 0.011 0.300 O1 S1 #1 C3 32 18 2 0 107.785 -1.194 0.001 0.000 0.300 C3 S1 #1 O1 2 18 32 0 107.785 -1.194 -0.015 0.013 0.300 O2 S1 #1 C2 32 18 2 0 108.114 -0.865 0.001 0.000 0.300 C2 S1 #1 O2 2 18 32 0 108.114 -0.865 -0.017 0.011 0.300 O2 S1 #1 C3 32 18 2 0 107.788 -1.191 0.001 0.000 0.300 C3 S1 #1 O2 2 18 32 0 107.788 -1.191 -0.015 0.013 0.300 C2 S1 #1 C3 2 18 2 0 104.218 2.726 -0.017 -0.036 0.300 C3 S1 #1 C2 2 18 2 0 104.218 2.726 -0.015 -0.030 0.300 C2 C1 #4 N1 2 2 10 0 128.281 7.453 0.002 0.010 0.300 N1 C1 #4 C2 10 2 2 0 128.281 7.453 0.029 0.162 0.300 C2 C1 #4 H1 2 2 5 0 116.945 -4.059 0.002 -0.004 0.207 H1 C1 #4 C2 5 2 2 0 116.945 -4.059 0.008 -0.013 0.157 N1 C1 #4 H1 10 2 5 0 114.774 -0.085 0.029 -0.002 0.300 H1 C1 #4 N1 5 2 10 0 114.774 -0.085 0.008 0.000 0.100 S1 C2 #5 C1 18 2 2 0 120.767 6.206 -0.017 -0.135 0.500 C1 C2 #5 S1 2 2 18 0 120.767 6.206 0.002 0.009 0.300 S1 C2 #5 H2 18 2 5 0 117.207 -1.846 -0.017 0.028 0.350 H2 C2 #5 S1 5 2 18 0 117.207 -1.846 -0.003 0.001 0.050 C1 C2 #5 H2 2 2 5 0 122.026 1.022 0.002 0.001 0.207 H2 C2 #5 C1 5 2 2 0 122.026 1.022 -0.003 -0.001 0.157 S1 C3 #6 C4 18 2 2 0 121.104 6.543 -0.015 -0.120 0.500 C4 C3 #6 S1 2 2 18 0 121.104 6.543 0.003 0.015 0.300 S1 C3 #6 H3 18 2 5 0 116.742 -2.311 -0.015 0.030 0.350 H3 C3 #6 S1 5 2 18 0 116.742 -2.311 -0.003 0.001 0.050 C4 C3 #6 H3 2 2 5 0 122.154 1.150 0.003 0.002 0.207 H3 C3 #6 C4 5 2 2 0 122.154 1.150 -0.003 -0.001 0.157 C3 C4 #7 N1 2 2 10 0 127.845 7.017 0.003 0.016 0.300 N1 C4 #7 C3 10 2 2 0 127.845 7.017 0.026 0.135 0.300 C3 C4 #7 H4 2 2 5 0 115.816 -5.188 0.003 -0.008 0.207 H4 C4 #7 C3 5 2 2 0 115.816 -5.188 0.003 -0.006 0.157 N1 C4 #7 H4 10 2 5 0 116.339 1.480 0.026 0.028 0.300 H4 C4 #7 N1 5 2 10 0 116.339 1.480 0.003 0.001 0.100 C1 N1 #8 C4 2 10 2 0 117.785 4.907 0.029 0.107 0.300 C4 N1 #8 C1 2 10 2 0 117.785 4.907 0.026 0.094 0.300 C1 N1 #8 C5 2 10 3 0 118.148 -2.555 0.029 -0.056 0.300 C5 N1 #8 C1 3 10 2 0 118.148 -2.555 0.044 -0.084 0.300 C4 N1 #8 C5 2 10 3 0 124.067 3.364 0.026 0.065 0.300 C5 N1 #8 C4 3 10 2 0 124.067 3.364 0.044 0.111 0.300 N1 C5 #9 C6 10 3 1 0 117.580 4.845 0.044 0.389 0.732 C6 C5 #9 N1 1 3 10 0 117.580 4.845 0.019 0.052 0.223 N1 C5 #9 O3 10 3 7 0 123.212 -3.940 0.044 -0.153 0.353 O3 C5 #9 N1 7 3 10 0 123.212 -3.940 0.013 -0.095 0.771 C6 C5 #9 O3 1 3 7 0 119.208 -5.202 0.019 -0.038 0.154 O3 C5 #9 C6 7 3 1 0 119.208 -5.202 0.013 -0.140 0.856 C5 C6 #10 H61 3 1 5 0 110.399 2.014 0.019 0.015 0.157 H61 C6 #10 C5 5 1 3 0 110.399 2.014 0.000 0.000 0.115 C5 C6 #10 H62 3 1 5 0 109.177 0.792 0.019 0.006 0.157 H62 C6 #10 C5 5 1 3 0 109.177 0.792 0.002 0.000 0.115 C5 C6 #10 H63 3 1 5 0 110.399 2.014 0.019 0.015 0.157 H63 C6 #10 C5 5 1 3 0 110.399 2.014 0.000 0.000 0.115 H61 C6 #10 H62 5 1 5 0 107.881 -0.955 0.000 0.000 0.115 H62 C6 #10 H61 5 1 5 0 107.881 -0.955 0.002 0.000 0.115 H61 C6 #10 H63 5 1 5 0 111.015 2.179 0.000 0.000 0.115 H63 C6 #10 H61 5 1 5 0 111.015 2.179 0.000 0.000 0.115 H62 C6 #10 H63 5 1 5 0 107.883 -0.953 0.002 0.000 0.115 H63 C6 #10 H62 5 1 5 0 107.883 -0.953 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4160 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N1 H1 #12 2 2 10 5 0.000 0.000 0.020 C2 C1 H1 N1 #8 2 2 5 10 0.000 0.000 0.020 N1 C1 H1 C2 #5 10 2 5 2 0.000 0.000 0.020 S1 C2 C1 H2 #13 18 2 2 5 0.000 0.000 0.020 S1 C2 H2 C1 #4 18 2 5 2 0.000 0.000 0.020 C1 C2 H2 S1 #1 2 2 5 18 0.000 0.000 0.020 S1 C3 C4 H3 #14 18 2 2 5 0.000 0.000 0.020 S1 C3 H3 C4 #7 18 2 5 2 0.000 0.000 0.020 C4 C3 H3 S1 #1 2 2 5 18 0.000 0.000 0.020 C3 C4 N1 H4 #15 2 2 10 5 0.000 0.000 0.020 C3 C4 H4 N1 #8 2 2 5 10 0.000 0.000 0.020 N1 C4 H4 C3 #6 10 2 5 2 0.000 0.000 0.020 C1 N1 C4 C5 #9 2 10 2 3 0.000 0.000 -0.020 C1 N1 C5 C4 #7 2 10 3 2 0.000 0.000 -0.020 C4 N1 C5 C1 #4 2 10 3 2 0.000 0.000 -0.020 N1 C5 C6 O3 #11 10 3 1 7 0.000 0.000 0.129 N1 C5 O3 C6 #10 10 3 7 1 0.000 0.000 0.129 C6 C5 O3 N1 #8 1 3 7 10 0.000 0.000 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #5 C1 #4 N1 18 2 2 10 0 -0.004 0.000 0.000 12.000 0.000 S1 C2 #5 C1 #4 H1 18 2 2 5 0 180.000 0.000 0.000 12.000 0.000 S1 C3 #6 C4 #7 N1 18 2 2 10 0 -0.005 0.000 0.000 12.000 0.000 S1 C3 #6 C4 #7 H4 18 2 2 5 0 -179.997 0.000 0.000 12.000 0.000 O1 S1 #1 C2 #5 C1 32 18 2 2 0 114.482 0.000 0.000 0.000 0.000 O1 S1 #1 C2 #5 H2 32 18 2 5 0 -65.517 0.000 0.000 0.000 0.000 O1 S1 #1 C3 #6 C4 32 18 2 2 0 -114.710 0.000 0.000 0.000 0.000 O1 S1 #1 C3 #6 H3 32 18 2 5 0 65.287 0.000 0.000 0.000 0.000 O2 S1 #1 C2 #5 C1 32 18 2 2 0 -114.485 0.000 0.000 0.000 0.000 O2 S1 #1 C2 #5 H2 32 18 2 5 0 65.516 0.000 0.000 0.000 0.000 O2 S1 #1 C3 #6 C4 32 18 2 2 0 114.720 0.000 0.000 0.000 0.000 O2 S1 #1 C3 #6 H3 32 18 2 5 0 -65.284 0.000 0.000 0.000 0.000 C1 C2 #5 S1 #1 C3 2 2 18 2 0 0.000 0.000 0.000 0.000 0.000 C1 N1 #8 C4 #7 C3 2 10 2 2 0 0.002 0.000 0.000 6.000 0.000 C1 N1 #8 C4 #7 H4 2 10 2 5 0 179.994 0.000 0.000 6.000 0.000 C1 N1 #8 C5 #9 C6 2 10 3 1 0 -179.996 0.000 0.000 6.000 0.000 C1 N1 #8 C5 #9 O3 2 10 3 7 0 -0.002 0.000 0.000 6.000 0.000 C2 S1 #1 C3 #6 C4 2 18 2 2 0 0.004 0.000 0.000 0.000 0.000 C2 S1 #1 C3 #6 H3 2 18 2 5 0 180.000 0.000 0.000 0.000 0.000 C2 C1 #4 N1 #8 C4 2 2 10 2 0 0.003 0.000 0.000 6.000 0.000 C2 C1 #4 N1 #8 C5 2 2 10 3 0 -179.999 0.000 0.000 6.000 0.000 C3 S1 #1 C2 #5 H2 2 18 2 5 0 -179.999 0.000 0.000 0.000 0.000 C3 C4 #7 N1 #8 C5 2 2 10 3 0 -179.996 0.000 0.000 6.000 0.000 C4 N1 #8 C1 #4 H1 2 10 2 5 0 180.000 0.000 0.000 6.000 0.000 C4 N1 #8 C5 #9 C6 2 10 3 1 0 0.002 0.000 0.000 6.000 0.000 C4 N1 #8 C5 #9 O3 2 10 3 7 0 179.996 0.000 0.000 6.000 0.000 N1 C1 #4 C2 #5 H2 10 2 2 5 0 179.995 0.000 0.000 12.000 0.000 N1 C4 #7 C3 #6 H3 10 2 2 5 0 179.999 0.000 0.000 12.000 0.000 N1 C5 #9 C6 #10 H61 10 3 1 5 0 61.562 0.232 -0.412 0.693 0.087 N1 C5 #9 C6 #10 H62 10 3 1 5 0 179.998 0.000 -0.412 0.693 0.087 N1 C5 #9 C6 #10 H63 10 3 1 5 0 -61.564 0.232 -0.412 0.693 0.087 C5 N1 #8 C1 #4 H1 3 10 2 5 0 -0.002 0.000 0.000 6.000 0.000 C5 N1 #8 C4 #7 H4 3 10 2 5 0 -0.004 0.000 0.000 6.000 0.000 O3 C5 #9 C6 #10 H61 7 3 1 5 0 -118.432 -0.608 0.659 -1.407 0.308 O3 C5 #9 C6 #10 H62 7 3 1 5 0 0.004 0.967 0.659 -1.407 0.308 O3 C5 #9 C6 #10 H63 7 3 1 5 0 118.441 -0.608 0.659 -1.407 0.308 H1 C1 #4 C2 #5 H2 5 2 2 5 0 -0.002 0.000 0.000 12.000 0.000 H3 C3 #6 C4 #7 H4 5 2 2 5 0 0.007 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.2151 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -5.460 16.164 32.561 -16.397 -21.839 0.215 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 O1 #2 3.552 -0.014 0.246 -0.259 1.843 3.955 0.064 C1 #4 O2 #3 3.552 -0.014 0.246 -0.259 1.843 3.955 0.064 C3 #6 C1 #4 2.861 3.138 4.735 -1.597 0.586 4.193 0.068 C4 #7 O1 #2 3.555 -0.015 0.243 -0.258 1.841 3.955 0.064 C4 #7 O2 #3 3.555 -0.015 0.243 -0.258 1.841 3.955 0.064 C4 #7 C2 #5 2.870 3.036 4.600 -1.564 0.584 4.193 0.068 N1 #8 S1 #1 3.095 1.135 2.472 -1.337 -29.370 3.945 0.138 N1 #8 O1 #2 4.023 -0.063 0.031 -0.094 14.731 3.767 0.072 N1 #8 O2 #3 4.023 -0.063 0.031 -0.094 14.731 3.767 0.072 C5 #9 S1 #1 4.506 -0.094 0.028 -0.121 55.323 3.990 0.135 C5 #9 C2 #5 3.685 -0.017 0.249 -0.266 -6.336 4.095 0.067 C5 #9 C3 #6 3.734 -0.032 0.212 -0.244 -6.254 4.095 0.067 C6 #10 C1 #4 3.775 -0.045 0.174 -0.219 -0.163 4.075 0.067 C6 #10 C3 #6 4.224 -0.063 0.042 -0.105 -0.792 4.075 0.067 C6 #10 C4 #7 2.896 1.993 3.202 -1.209 -0.211 4.075 0.067 O3 #11 C1 #4 2.752 2.063 3.251 -1.188 2.077 3.916 0.061 O3 #11 C2 #5 4.082 -0.057 0.036 -0.093 7.651 3.916 0.061 O3 #11 C4 #7 3.602 -0.036 0.173 -0.210 1.594 3.916 0.061 H1 #12 S1 #1 3.644 -0.054 0.054 -0.108 13.491 3.643 0.054 H1 #12 C3 #6 3.947 -0.023 0.015 -0.038 -2.081 3.793 0.025 H1 #12 C4 #7 3.338 0.007 0.120 -0.113 -0.452 3.793 0.025 H1 #12 C5 #9 2.527 1.038 1.610 -0.571 8.248 3.633 0.027 H1 #12 O3 #11 2.343 1.023 1.659 -0.636 -11.866 3.280 0.036 H2 #13 O1 #2 2.963 0.010 0.168 -0.159 -8.060 3.368 0.034 H2 #13 O2 #3 2.963 0.010 0.168 -0.159 -8.060 3.368 0.034 H2 #13 C3 #6 3.710 -0.024 0.033 -0.057 -1.659 3.793 0.025 H2 #13 C4 #7 3.950 -0.023 0.015 -0.038 -0.511 3.793 0.025 H2 #13 N1 #8 3.420 -0.028 0.050 -0.078 -2.993 3.563 0.030 H2 #13 H1 #12 2.403 0.105 0.276 -0.171 2.285 2.970 0.022 H3 #14 O1 #2 2.951 0.014 0.177 -0.163 -8.092 3.368 0.034 H3 #14 O2 #3 2.951 0.014 0.177 -0.163 -8.092 3.368 0.034 H3 #14 C1 #4 3.941 -0.023 0.015 -0.038 -0.512 3.793 0.025 H3 #14 C2 #5 3.707 -0.024 0.033 -0.057 -1.660 3.793 0.025 H3 #14 N1 #8 3.416 -0.028 0.051 -0.078 -2.996 3.563 0.030 H4 #15 S1 #1 3.638 -0.054 0.055 -0.109 13.513 3.643 0.054 H4 #15 C1 #4 3.346 0.005 0.116 -0.111 -0.451 3.793 0.025 H4 #15 C2 #5 3.953 -0.023 0.014 -0.037 -2.078 3.793 0.025 H4 #15 C5 #9 2.668 0.559 0.963 -0.405 7.821 3.633 0.027 H4 #15 C6 #10 2.471 1.217 1.852 -0.635 1.205 3.599 0.028 H4 #15 H3 #14 2.385 0.120 0.299 -0.179 2.301 2.970 0.022 H61 #16 C4 #7 2.884 0.319 0.609 -0.290 0.000 3.793 0.025 H61 #16 N1 #8 2.807 0.228 0.507 -0.279 0.000 3.563 0.030 H61 #16 O3 #11 3.080 -0.029 0.080 -0.109 0.000 3.280 0.036 H61 #16 H4 #15 2.290 0.229 0.461 -0.232 0.000 2.970 0.022 H62 #17 C4 #7 3.973 -0.023 0.014 -0.036 0.000 3.793 0.025 H62 #17 N1 #8 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030 H62 #17 O3 #11 2.473 0.524 0.974 -0.450 0.000 3.280 0.036 H63 #18 C4 #7 2.884 0.319 0.609 -0.290 0.000 3.793 0.025 H63 #18 N1 #8 2.807 0.228 0.507 -0.279 0.000 3.563 0.030 H63 #18 O3 #11 3.080 -0.029 0.080 -0.109 0.000 3.280 0.036 H63 #18 H4 #15 2.290 0.229 0.461 -0.232 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 10-(2-FURYL)-4,8-DIMETHYL-4,8-DIAZA-1,5-DIOXADECALIN 981051411 New Structure Name/Conformational Index: DUJMEA RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 8 PI PAIR ON SP2-N 11 SUBRING 2 has 4 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR O1 #2 OR C2 #3 CR C3 #4 CR N1 #5 NR C100 #6 CR C4 #7 CR O2 #8 OR C5 #9 CR C6 #10 CR N2 #11 NR C200 #12 CR C7 #13 C5A C8 #14 C5B O3 #15 OFUR C9 #16 C5A C10 #17 C5B H4 #18 HC H8 #19 HC H9 #20 HC H10 #21 HC H21 #22 HC H22 #23 HC H31 #24 HC H32 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H51 #29 HC H52 #30 HC H61 #31 HC H62 #32 HC H21_ #33 HC H22_ #34 HC H23_ #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 O1 #2 6 C2 #3 1 C3 #4 1 N1 #5 8 C100 #6 1 C4 #7 1 O2 #8 6 C5 #9 1 C6 #10 1 N2 #11 8 C200 #12 1 C7 #13 63 C8 #14 64 O3 #15 59 C9 #16 63 C10 #17 64 H4 #18 5 H8 #19 5 H9 #20 5 H10 #21 5 H21 #22 5 H22 #23 5 H31 #24 5 H32 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H51 #29 5 H52 #30 5 H61 #31 5 H62 #32 5 H21_ #33 5 H22_ #34 5 H23_ #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N1 #5 0.000 C100 #6 0.000 C4 #7 0.000 O2 #8 0.000 C5 #9 0.000 C6 #10 0.000 N2 #11 0.000 C200 #12 0.000 C7 #13 0.000 C8 #14 0.000 O3 #15 0.000 C9 #16 0.000 C10 #17 0.000 H4 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H21 #22 0.000 H22 #23 0.000 H31 #24 0.000 H32 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H51 #29 0.000 H52 #30 0.000 H61 #31 0.000 H62 #32 0.000 H21_ #33 0.000 H22_ #34 0.000 H23_ #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.730 O1 #2 -0.560 C2 #3 0.280 C3 #4 0.270 N1 #5 -0.810 C100 #6 0.270 C4 #7 0.550 O2 #8 -0.560 C5 #9 0.280 C6 #10 0.270 N2 #11 -0.810 C200 #12 0.270 C7 #13 -0.040 C8 #14 -0.150 O3 #15 -0.280 C9 #16 -0.010 C10 #17 -0.150 H4 #18 0.000 H8 #19 0.150 H9 #20 0.150 H10 #21 0.150 H21 #22 0.000 H22 #23 0.000 H31 #24 0.000 H32 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H51 #29 0.000 H52 #30 0.000 H61 #31 0.000 H62 #32 0.000 H21_ #33 0.000 H22_ #34 0.000 H23_ #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 143.61647 Bond Stretching 7.14534 Angle Bending 8.45692 Out-of-Plane Bending 0.01525 Stretch-Bend 1.83178 Bond Torsion Rotatable Bonds 0.04369 Ring Bonds -4.89265 Total Torsion -4.84896 Nonbonded vdW Repulsion 68.26218 vdW Attraction -41.33148 Net vdW 26.93070 Electrostatic 104.08543 RMS gradient = 2.64E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 O1 #2 1 6 0 1.452 1.418 0.034 0.390 5.047 C1 #1 C4 #7 1 1 0 1.630 1.508 0.122 3.600 4.258 C1 #1 N2 #11 1 8 0 1.499 1.451 0.048 0.780 5.084 C1 #1 C7 #13 1 63 0 1.526 1.471 0.055 0.866 4.481 O1 #2 C2 #3 6 1 0 1.433 1.418 0.015 0.075 5.047 C2 #3 C3 #4 1 1 0 1.533 1.508 0.025 0.177 4.258 C2 #3 H21 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #3 H22 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #4 N1 #5 1 8 0 1.468 1.451 0.017 0.102 5.084 C3 #4 H31 #24 1 5 0 1.097 1.093 0.004 0.004 4.766 C3 #4 H32 #25 1 5 0 1.097 1.093 0.004 0.006 4.766 N1 #5 C100 #6 8 1 0 1.458 1.451 0.007 0.019 5.084 N1 #5 C4 #7 8 1 0 1.484 1.451 0.033 0.383 5.084 C100 #6 H11 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C100 #6 H12 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 C100 #6 H13 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #7 O2 #8 1 6 0 1.446 1.418 0.028 0.277 5.047 C4 #7 H4 #18 1 5 0 1.099 1.093 0.006 0.011 4.766 O2 #8 C5 #9 6 1 0 1.424 1.418 0.006 0.013 5.047 C5 #9 C6 #10 1 1 0 1.527 1.508 0.019 0.110 4.258 C5 #9 H51 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #9 H52 #30 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #10 N2 #11 1 8 0 1.471 1.451 0.020 0.136 5.084 C6 #10 H61 #31 1 5 0 1.098 1.093 0.005 0.007 4.766 C6 #10 H62 #32 1 5 0 1.096 1.093 0.003 0.004 4.766 N2 #11 C200 #12 8 1 0 1.463 1.451 0.012 0.053 5.084 C200 #12 H21_ #33 1 5 0 1.096 1.093 0.003 0.002 4.766 C200 #12 H22_ #34 1 5 0 1.097 1.093 0.004 0.004 4.766 C200 #12 H23_ #35 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #13 C8 #14 63 64 0 1.386 1.377 0.009 0.037 7.118 C7 #13 O3 #15 63 59 0 1.371 1.360 0.011 0.053 5.787 C8 #14 C10 #17 64 64 0 1.414 1.418 -0.004 0.004 4.313 C8 #14 H8 #19 64 5 0 1.081 1.080 0.001 0.000 5.506 O3 #15 C9 #16 59 63 0 1.356 1.360 -0.004 0.006 5.787 C9 #16 C10 #17 63 64 0 1.374 1.377 -0.003 0.006 7.118 C9 #16 H9 #20 63 5 0 1.081 1.080 0.001 0.000 5.531 C10 #17 H10 #21 64 5 0 1.081 1.080 0.001 0.000 5.506 TOTAL BOND STRAIN ENERGY = 7.1453 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #1 C4 6 1 1 0 109.989 108.133 1.856 0.074 0.992 O1 C1 #1 N2 6 1 8 0 108.947 112.223 -3.276 0.321 1.333 O1 C1 #1 C7 6 1 63 0 108.556 106.535 2.021 0.119 1.351 C4 C1 #1 N2 1 1 8 0 110.944 108.290 2.654 0.118 0.777 C4 C1 #1 C7 1 1 63 0 109.705 110.058 -0.353 0.003 1.006 N2 C1 #1 C7 8 1 63 0 108.650 110.598 -1.948 0.093 1.104 C1 O1 #2 C2 1 6 1 0 114.231 106.926 7.305 1.329 1.197 O1 C2 #3 C3 6 1 1 0 113.942 108.133 5.809 0.704 0.992 O1 C2 #3 H21 6 1 5 0 109.914 108.577 1.337 0.030 0.781 O1 C2 #3 H22 6 1 5 0 106.747 108.577 -1.830 0.058 0.781 C3 C2 #3 H21 1 1 5 0 110.518 110.549 -0.031 0.000 0.636 C3 C2 #3 H22 1 1 5 0 109.007 110.549 -1.542 0.034 0.636 H21 C2 #3 H22 5 1 5 0 106.363 108.836 -2.473 0.070 0.516 C2 C3 #4 N1 1 1 8 0 110.483 108.290 2.193 0.081 0.777 C2 C3 #4 H31 1 1 5 0 108.311 110.549 -2.238 0.071 0.636 C2 C3 #4 H32 1 1 5 0 109.465 110.549 -1.084 0.017 0.636 N1 C3 #4 H31 8 1 5 0 109.915 110.297 -0.382 0.002 0.653 N1 C3 #4 H32 8 1 5 0 111.129 110.297 0.832 0.010 0.653 H31 C3 #4 H32 5 1 5 0 107.448 108.836 -1.388 0.022 0.516 C3 N1 #5 C100 1 8 1 0 111.521 107.018 4.503 0.469 1.090 C3 N1 #5 C4 1 8 1 0 108.334 107.018 1.316 0.041 1.090 C100 N1 #5 C4 1 8 1 0 111.743 107.018 4.725 0.516 1.090 N1 C100 #6 H11 8 1 5 0 110.086 110.297 -0.211 0.001 0.653 N1 C100 #6 H12 8 1 5 0 113.117 110.297 2.820 0.112 0.653 N1 C100 #6 H13 8 1 5 0 110.629 110.297 0.332 0.002 0.653 H11 C100 #6 H12 5 1 5 0 107.796 108.836 -1.040 0.012 0.516 H11 C100 #6 H13 5 1 5 0 106.544 108.836 -2.292 0.060 0.516 H12 C100 #6 H13 5 1 5 0 108.413 108.836 -0.423 0.002 0.516 C1 C4 #7 N1 1 1 8 0 112.522 108.290 4.232 0.296 0.777 C1 C4 #7 O2 1 1 6 0 111.883 108.133 3.750 0.298 0.992 C1 C4 #7 H4 1 1 5 0 108.523 110.549 -2.026 0.058 0.636 N1 C4 #7 O2 8 1 6 0 108.658 112.223 -3.565 0.381 1.333 N1 C4 #7 H4 8 1 5 0 108.187 110.297 -2.110 0.065 0.653 O2 C4 #7 H4 6 1 5 0 106.848 108.577 -1.729 0.052 0.781 C4 O2 #8 C5 1 6 1 0 110.923 106.926 3.997 0.407 1.197 O2 C5 #9 C6 6 1 1 0 110.503 108.133 2.370 0.120 0.992 O2 C5 #9 H51 6 1 5 0 107.444 108.577 -1.133 0.022 0.781 O2 C5 #9 H52 6 1 5 0 109.880 108.577 1.303 0.029 0.781 C6 C5 #9 H51 1 1 5 0 109.588 110.549 -0.961 0.013 0.636 C6 C5 #9 H52 1 1 5 0 111.810 110.549 1.261 0.022 0.636 H51 C5 #9 H52 5 1 5 0 107.473 108.836 -1.363 0.021 0.516 C5 C6 #10 N2 1 1 8 0 111.129 108.290 2.839 0.135 0.777 C5 C6 #10 H61 1 1 5 0 109.459 110.549 -1.090 0.017 0.636 C5 C6 #10 H62 1 1 5 0 108.090 110.549 -2.459 0.086 0.636 N2 C6 #10 H61 8 1 5 0 110.530 110.297 0.233 0.001 0.653 N2 C6 #10 H62 8 1 5 0 109.714 110.297 -0.583 0.005 0.653 H61 C6 #10 H62 5 1 5 0 107.827 108.836 -1.009 0.012 0.516 C1 N2 #11 C6 1 8 1 0 110.227 107.018 3.209 0.241 1.090 C1 N2 #11 C200 1 8 1 0 113.230 107.018 6.212 0.882 1.090 C6 N2 #11 C200 1 8 1 0 109.678 107.018 2.660 0.166 1.090 N2 C200 #12 H21_ 8 1 5 0 112.926 110.297 2.629 0.097 0.653 N2 C200 #12 H22_ 8 1 5 0 110.025 110.297 -0.272 0.001 0.653 N2 C200 #12 H23_ 8 1 5 0 111.882 110.297 1.585 0.036 0.653 H21_ C200 #12 H22_ 5 1 5 0 107.570 108.836 -1.266 0.018 0.516 H21_ C200 #12 H23_ 5 1 5 0 108.603 108.836 -0.233 0.001 0.516 H22_ C200 #12 H23_ 5 1 5 0 105.480 108.836 -3.356 0.130 0.516 C1 C7 #13 C8 1 63 64 0 133.826 131.378 2.448 0.095 0.737 C1 C7 #13 O3 1 63 59 0 117.147 115.253 1.894 0.091 1.175 C8 C7 #13 O3 64 63 59 0 108.982 110.108 -1.126 0.029 1.035 C7 C8 #14 C10 63 64 64 0 106.922 108.239 -1.317 0.033 0.866 C7 C8 #14 H8 63 64 5 0 125.440 126.170 -0.730 0.006 0.501 C10 C8 #14 H8 64 64 5 0 127.637 127.405 0.232 0.001 0.546 C7 O3 #15 C9 63 59 63 0 107.401 106.313 1.088 0.033 1.273 O3 C9 #16 C10 59 63 64 0 110.598 110.108 0.490 0.005 1.035 O3 C9 #16 H9 59 63 5 0 115.536 114.076 1.460 0.036 0.784 C10 C9 #16 H9 64 63 5 0 133.866 131.721 2.145 0.057 0.577 C8 C10 #17 C9 64 64 63 0 106.083 108.239 -2.156 0.090 0.866 C8 C10 #17 H10 64 64 5 0 127.718 127.405 0.313 0.001 0.546 C9 C10 #17 H10 63 64 5 0 126.197 126.170 0.027 0.000 0.501 TOTAL ANGLE STRAIN ENERGY = 8.4569 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #1 C4 6 1 1 0 109.989 1.856 0.034 0.066 0.417 C4 C1 #1 O1 1 1 6 0 109.989 1.856 0.122 0.098 0.173 O1 C1 #1 N2 6 1 8 0 108.947 -3.276 0.034 -0.084 0.300 N2 C1 #1 O1 8 1 6 0 108.947 -3.276 0.048 -0.120 0.300 O1 C1 #1 C7 6 1 63 0 108.556 2.021 0.034 0.052 0.300 C7 C1 #1 O1 63 1 6 0 108.556 2.021 0.055 0.083 0.300 C4 C1 #1 N2 1 1 8 0 110.944 2.654 0.122 0.110 0.136 N2 C1 #1 C4 8 1 1 0 110.944 2.654 0.048 0.091 0.282 C4 C1 #1 C7 1 1 63 0 109.705 -0.353 0.122 -0.032 0.300 C7 C1 #1 C4 63 1 1 0 109.705 -0.353 0.055 -0.015 0.300 N2 C1 #1 C7 8 1 63 0 108.650 -1.948 0.048 -0.071 0.300 C7 C1 #1 N2 63 1 8 0 108.650 -1.948 0.055 -0.080 0.300 C1 O1 #2 C2 1 6 1 0 114.231 7.305 0.034 0.192 0.309 C2 O1 #2 C1 1 6 1 0 114.231 7.305 0.015 0.083 0.309 O1 C2 #3 C3 6 1 1 0 113.942 5.809 0.015 0.089 0.417 C3 C2 #3 O1 1 1 6 0 113.942 5.809 0.025 0.062 0.173 O1 C2 #3 H21 6 1 5 0 109.914 1.337 0.015 0.021 0.436 H21 C2 #3 O1 5 1 6 0 109.914 1.337 0.002 0.000 0.013 O1 C2 #3 H22 6 1 5 0 106.747 -1.830 0.015 -0.029 0.436 H22 C2 #3 O1 5 1 6 0 106.747 -1.830 0.002 0.000 0.013 C3 C2 #3 H21 1 1 5 0 110.518 -0.031 0.025 0.000 0.227 H21 C2 #3 C3 5 1 1 0 110.518 -0.031 0.002 0.000 0.070 C3 C2 #3 H22 1 1 5 0 109.007 -1.542 0.025 -0.022 0.227 H22 C2 #3 C3 5 1 1 0 109.007 -1.542 0.002 -0.001 0.070 H21 C2 #3 H22 5 1 5 0 106.363 -2.473 0.002 -0.001 0.115 H22 C2 #3 H21 5 1 5 0 106.363 -2.473 0.002 -0.002 0.115 C2 C3 #4 N1 1 1 8 0 110.483 2.193 0.025 0.018 0.136 N1 C3 #4 C2 8 1 1 0 110.483 2.193 0.017 0.026 0.282 C2 C3 #4 H31 1 1 5 0 108.311 -2.238 0.025 -0.031 0.227 H31 C3 #4 C2 5 1 1 0 108.311 -2.238 0.004 -0.001 0.070 C2 C3 #4 H32 1 1 5 0 109.465 -1.084 0.025 -0.015 0.227 H32 C3 #4 C2 5 1 1 0 109.465 -1.084 0.004 -0.001 0.070 N1 C3 #4 H31 8 1 5 0 109.915 -0.382 0.017 -0.006 0.358 H31 C3 #4 N1 5 1 8 0 109.915 -0.382 0.004 0.000 0.027 N1 C3 #4 H32 8 1 5 0 111.129 0.832 0.017 0.013 0.358 H32 C3 #4 N1 5 1 8 0 111.129 0.832 0.004 0.000 0.027 H31 C3 #4 H32 5 1 5 0 107.448 -1.388 0.004 -0.001 0.115 H32 C3 #4 H31 5 1 5 0 107.448 -1.388 0.004 -0.002 0.115 C3 N1 #5 C100 1 8 1 0 111.521 4.503 0.017 0.060 0.312 C100 N1 #5 C3 1 8 1 0 111.521 4.503 0.007 0.025 0.312 C3 N1 #5 C4 1 8 1 0 108.334 1.316 0.017 0.018 0.312 C4 N1 #5 C3 1 8 1 0 108.334 1.316 0.033 0.035 0.312 C100 N1 #5 C4 1 8 1 0 111.743 4.725 0.007 0.027 0.312 C4 N1 #5 C100 1 8 1 0 111.743 4.725 0.033 0.124 0.312 N1 C100 #6 H11 8 1 5 0 110.086 -0.211 0.007 -0.001 0.358 H11 C100 #6 N1 5 1 8 0 110.086 -0.211 0.003 0.000 0.027 N1 C100 #6 H12 8 1 5 0 113.117 2.820 0.007 0.018 0.358 H12 C100 #6 N1 5 1 8 0 113.117 2.820 0.003 0.001 0.027 N1 C100 #6 H13 8 1 5 0 110.629 0.332 0.007 0.002 0.358 H13 C100 #6 N1 5 1 8 0 110.629 0.332 0.003 0.000 0.027 H11 C100 #6 H12 5 1 5 0 107.796 -1.040 0.003 -0.001 0.115 H12 C100 #6 H11 5 1 5 0 107.796 -1.040 0.003 -0.001 0.115 H11 C100 #6 H13 5 1 5 0 106.544 -2.292 0.003 -0.002 0.115 H13 C100 #6 H11 5 1 5 0 106.544 -2.292 0.003 -0.002 0.115 H12 C100 #6 H13 5 1 5 0 108.413 -0.423 0.003 0.000 0.115 H13 C100 #6 H12 5 1 5 0 108.413 -0.423 0.003 0.000 0.115 C1 C4 #7 N1 1 1 8 0 112.522 4.232 0.122 0.176 0.136 N1 C4 #7 C1 8 1 1 0 112.522 4.232 0.033 0.100 0.282 C1 C4 #7 O2 1 1 6 0 111.883 3.750 0.122 0.199 0.173 O2 C4 #7 C1 6 1 1 0 111.883 3.750 0.028 0.111 0.417 C1 C4 #7 H4 1 1 5 0 108.523 -2.026 0.122 -0.141 0.227 H4 C4 #7 C1 5 1 1 0 108.523 -2.026 0.006 -0.002 0.070 N1 C4 #7 O2 8 1 6 0 108.658 -3.565 0.033 -0.090 0.300 O2 C4 #7 N1 6 1 8 0 108.658 -3.565 0.028 -0.076 0.300 N1 C4 #7 H4 8 1 5 0 108.187 -2.110 0.033 -0.063 0.358 H4 C4 #7 N1 5 1 8 0 108.187 -2.110 0.006 -0.001 0.027 O2 C4 #7 H4 6 1 5 0 106.848 -1.729 0.028 -0.054 0.436 H4 C4 #7 O2 5 1 6 0 106.848 -1.729 0.006 0.000 0.013 C4 O2 #8 C5 1 6 1 0 110.923 3.997 0.028 0.088 0.309 C5 O2 #8 C4 1 6 1 0 110.923 3.997 0.006 0.019 0.309 O2 C5 #9 C6 6 1 1 0 110.503 2.370 0.006 0.015 0.417 C6 C5 #9 O2 1 1 6 0 110.503 2.370 0.019 0.020 0.173 O2 C5 #9 H51 6 1 5 0 107.444 -1.133 0.006 -0.008 0.436 H51 C5 #9 O2 5 1 6 0 107.444 -1.133 0.002 0.000 0.013 O2 C5 #9 H52 6 1 5 0 109.880 1.303 0.006 0.009 0.436 H52 C5 #9 O2 5 1 6 0 109.880 1.303 0.004 0.000 0.013 C6 C5 #9 H51 1 1 5 0 109.588 -0.961 0.019 -0.011 0.227 H51 C5 #9 C6 5 1 1 0 109.588 -0.961 0.002 0.000 0.070 C6 C5 #9 H52 1 1 5 0 111.810 1.261 0.019 0.014 0.227 H52 C5 #9 C6 5 1 1 0 111.810 1.261 0.004 0.001 0.070 H51 C5 #9 H52 5 1 5 0 107.473 -1.363 0.002 -0.001 0.115 H52 C5 #9 H51 5 1 5 0 107.473 -1.363 0.004 -0.001 0.115 C5 C6 #10 N2 1 1 8 0 111.129 2.839 0.019 0.019 0.136 N2 C6 #10 C5 8 1 1 0 111.129 2.839 0.020 0.040 0.282 C5 C6 #10 H61 1 1 5 0 109.459 -1.090 0.019 -0.012 0.227 H61 C6 #10 C5 5 1 1 0 109.459 -1.090 0.005 -0.001 0.070 C5 C6 #10 H62 1 1 5 0 108.090 -2.459 0.019 -0.027 0.227 H62 C6 #10 C5 5 1 1 0 108.090 -2.459 0.003 -0.002 0.070 N2 C6 #10 H61 8 1 5 0 110.530 0.233 0.020 0.004 0.358 H61 C6 #10 N2 5 1 8 0 110.530 0.233 0.005 0.000 0.027 N2 C6 #10 H62 8 1 5 0 109.714 -0.583 0.020 -0.010 0.358 H62 C6 #10 N2 5 1 8 0 109.714 -0.583 0.003 0.000 0.027 H61 C6 #10 H62 5 1 5 0 107.827 -1.009 0.005 -0.001 0.115 H62 C6 #10 H61 5 1 5 0 107.827 -1.009 0.003 -0.001 0.115 C1 N2 #11 C6 1 8 1 0 110.227 3.209 0.048 0.122 0.312 C6 N2 #11 C1 1 8 1 0 110.227 3.209 0.020 0.049 0.312 C1 N2 #11 C200 1 8 1 0 113.230 6.212 0.048 0.236 0.312 C200 N2 #11 C1 1 8 1 0 113.230 6.212 0.012 0.059 0.312 C6 N2 #11 C200 1 8 1 0 109.678 2.660 0.020 0.041 0.312 C200 N2 #11 C6 1 8 1 0 109.678 2.660 0.012 0.025 0.312 N2 C200 #12 H21_ 8 1 5 0 112.926 2.629 0.012 0.029 0.358 H21_ C200 #12 N2 5 1 8 0 112.926 2.629 0.003 0.000 0.027 N2 C200 #12 H22_ 8 1 5 0 110.025 -0.272 0.012 -0.003 0.358 H22_ C200 #12 N2 5 1 8 0 110.025 -0.272 0.004 0.000 0.027 N2 C200 #12 H23_ 8 1 5 0 111.882 1.585 0.012 0.017 0.358 H23_ C200 #12 N2 5 1 8 0 111.882 1.585 0.001 0.000 0.027 H21_ C200 #12 H22_ 5 1 5 0 107.570 -1.266 0.003 -0.001 0.115 H22_ C200 #12 H21_ 5 1 5 0 107.570 -1.266 0.004 -0.001 0.115 H21_ C200 #12 H23_ 5 1 5 0 108.603 -0.233 0.003 0.000 0.115 H23_ C200 #12 H21_ 5 1 5 0 108.603 -0.233 0.001 0.000 0.115 H22_ C200 #12 H23_ 5 1 5 0 105.480 -3.356 0.004 -0.003 0.115 H23_ C200 #12 H22_ 5 1 5 0 105.480 -3.356 0.001 -0.001 0.115 C1 C7 #13 C8 1 63 64 0 133.826 2.448 0.055 0.101 0.300 C8 C7 #13 C1 64 63 1 0 133.826 2.448 0.009 0.016 0.300 C1 C7 #13 O3 1 63 59 0 117.147 1.894 0.055 0.078 0.300 O3 C7 #13 C1 59 63 1 0 117.147 1.894 0.011 0.016 0.300 C8 C7 #13 O3 64 63 59 0 108.982 -1.126 0.009 -0.008 0.332 O3 C7 #13 C8 59 63 64 0 108.982 -1.126 0.011 -0.028 0.852 C7 C8 #14 C10 63 64 64 0 106.922 -1.317 0.009 -0.006 0.206 C10 C8 #14 C7 64 64 63 0 106.922 -1.317 -0.004 0.000 0.030 C7 C8 #14 H8 63 64 5 0 125.440 -0.730 0.009 -0.005 0.345 H8 C8 #14 C7 5 64 63 0 125.440 -0.730 0.001 0.000 0.086 C10 C8 #14 H8 64 64 5 0 127.637 0.232 -0.004 -0.001 0.369 H8 C8 #14 C10 5 64 64 0 127.637 0.232 0.001 0.000 0.085 C7 O3 #15 C9 63 59 63 0 107.401 1.088 0.011 0.016 0.497 C9 O3 #15 C7 63 59 63 0 107.401 1.088 -0.004 -0.005 0.497 O3 C9 #16 C10 59 63 64 0 110.598 0.490 -0.004 -0.004 0.852 C10 C9 #16 O3 64 63 59 0 110.598 0.490 -0.003 -0.001 0.332 O3 C9 #16 H9 59 63 5 0 115.536 1.460 -0.004 -0.008 0.588 H9 C9 #16 O3 5 63 59 0 115.536 1.460 0.001 0.000 0.067 C10 C9 #16 H9 64 63 5 0 133.866 2.145 -0.003 -0.007 0.370 H9 C9 #16 C10 5 63 64 0 133.866 2.145 0.001 0.000 0.055 C8 C10 #17 C9 64 64 63 0 106.083 -2.156 -0.004 0.001 0.030 C9 C10 #17 C8 63 64 64 0 106.083 -2.156 -0.003 0.004 0.206 C8 C10 #17 H10 64 64 5 0 127.718 0.313 -0.004 -0.001 0.369 H10 C10 #17 C8 5 64 64 0 127.718 0.313 0.001 0.000 0.085 C9 C10 #17 H10 63 64 5 0 126.197 0.027 -0.003 0.000 0.345 H10 C10 #17 C9 5 64 63 0 126.197 0.027 0.001 0.000 0.086 TOTAL STRETCH-BEND STRAIN ENERGY = 1.8318 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N1 C100 C4 #7 1 8 1 1 -52.435 0.000 0.000 C3 N1 C4 C100 #6 1 8 1 1 50.971 0.000 0.000 C100 N1 C4 C3 #4 1 8 1 1 -52.550 0.000 0.000 C1 N2 C6 C200 #12 1 8 1 1 -50.197 0.000 0.000 C1 N2 C200 C6 #10 1 8 1 1 51.672 0.000 0.000 C6 N2 C200 C1 #1 1 8 1 1 -49.959 0.000 0.000 C1 C7 C8 O3 #15 1 63 64 59 2.469 0.007 0.050 C1 C7 O3 C8 #14 1 63 59 64 -2.002 0.004 0.050 C8 C7 O3 C1 #1 64 63 59 1 1.884 0.004 0.050 C7 C8 C10 H8 #19 63 64 64 5 -0.260 0.000 0.006 C7 C8 H8 C10 #17 63 64 5 64 0.306 0.000 0.006 C10 C8 H8 C7 #13 64 64 5 63 -0.314 0.000 0.006 O3 C9 C10 H9 #20 59 63 64 5 0.251 0.000 0.033 O3 C9 H9 C10 #17 59 63 5 64 -0.260 0.000 0.033 C10 C9 H9 O3 #15 64 63 5 59 0.326 0.000 0.033 C8 C10 C9 H10 #21 64 64 63 5 -0.406 0.000 0.006 C8 C10 H10 C9 #16 64 64 5 63 0.493 0.000 0.006 C9 C10 H10 C8 #14 63 64 5 64 -0.483 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0153 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 O1 #2 C2 #3 C3 1 6 1 1 0 -52.917 -0.040 -0.681 0.755 0.755 C1 O1 #2 C2 #3 H21 1 6 1 5 0 71.746 0.715 0.571 0.319 0.570 C1 O1 #2 C2 #3 H22 1 6 1 5 0 -173.298 0.024 0.571 0.319 0.570 C1 C4 #7 N1 #5 C3 1 1 8 1 0 56.548 0.209 -0.439 0.786 0.272 C1 C4 #7 N1 #5 C100 1 1 8 1 0 179.793 0.000 -0.439 0.786 0.272 C1 C4 #7 O2 #8 C5 1 1 6 1 0 54.460 -0.023 -0.681 0.755 0.755 C1 N2 #11 C6 #10 C5 1 8 1 1 0 -57.146 0.218 -0.439 0.786 0.272 C1 N2 #11 C6 #10 H61 1 8 1 5 0 64.596 -0.025 0.393 -0.385 0.562 C1 N2 #11 C6 #10 H62 1 8 1 5 0 -176.624 0.003 0.393 -0.385 0.562 C1 N2 #11 C200 #12 H21_ 1 8 1 5 0 -61.029 -0.003 0.393 -0.385 0.562 C1 N2 #11 C200 #12 H22_ 1 8 1 5 0 178.772 0.000 0.393 -0.385 0.562 C1 N2 #11 C200 #12 H23_ 1 8 1 5 0 61.868 -0.009 0.393 -0.385 0.562 C1 C7 #13 C8 #14 C10 1 63 64 64 0 -178.577 0.004 0.000 7.000 0.000 C1 C7 #13 C8 #14 H8 1 63 64 5 0 1.104 0.003 0.000 7.000 0.000 C1 C7 #13 O3 #15 C9 1 63 59 63 0 179.084 0.002 0.000 7.000 0.000 O1 C1 #1 C4 #7 N1 6 1 1 8 0 -50.449 0.018 0.000 0.000 0.300 O1 C1 #1 C4 #7 O2 6 1 1 6 0 72.219 1.628 0.408 1.397 0.961 O1 C1 #1 C4 #7 H4 6 1 1 5 0 -170.137 0.045 -0.654 1.072 0.279 O1 C1 #1 N2 #11 C6 6 1 8 1 0 -72.096 -0.223 0.000 -0.300 0.500 O1 C1 #1 N2 #11 C200 6 1 8 1 0 51.181 -0.156 0.000 -0.300 0.500 O1 C1 #1 C7 #13 C8 6 1 63 64 0 -19.308 0.000 0.000 0.000 0.000 O1 C1 #1 C7 #13 O3 6 1 63 59 0 163.467 0.000 0.000 0.000 0.000 O1 C2 #3 C3 #4 N1 6 1 1 8 0 58.362 0.001 0.000 0.000 0.300 O1 C2 #3 C3 #4 H31 6 1 1 5 0 178.801 0.001 -0.654 1.072 0.279 O1 C2 #3 C3 #4 H32 6 1 1 5 0 -64.331 0.406 -0.654 1.072 0.279 C2 O1 #2 C1 #1 C4 1 6 1 1 0 47.273 -0.083 -0.681 0.755 0.755 C2 O1 #2 C1 #1 N2 1 6 1 8 0 169.078 0.016 0.000 0.000 0.200 C2 O1 #2 C1 #1 C7 1 6 1 63 0 -72.765 0.022 0.000 0.000 0.200 C2 C3 #4 N1 #5 C100 1 1 8 1 0 177.427 0.003 -0.439 0.786 0.272 C2 C3 #4 N1 #5 C4 1 1 8 1 0 -59.194 0.248 -0.439 0.786 0.272 C3 N1 #5 C100 #6 H11 1 8 1 5 0 -63.641 -0.020 0.393 -0.385 0.562 C3 N1 #5 C100 #6 H12 1 8 1 5 0 57.019 0.036 0.393 -0.385 0.562 C3 N1 #5 C100 #6 H13 1 8 1 5 0 178.867 0.000 0.393 -0.385 0.562 C3 N1 #5 C4 #7 O2 1 8 1 6 0 -67.915 -0.236 0.000 -0.300 0.500 C3 N1 #5 C4 #7 H4 1 8 1 5 0 176.432 0.004 0.393 -0.385 0.562 N1 C3 #4 C2 #3 H21 8 1 1 5 0 -65.977 -1.546 -0.744 -1.235 0.337 N1 C3 #4 C2 #3 H22 8 1 1 5 0 177.467 -0.001 -0.744 -1.235 0.337 N1 C4 #7 C1 #1 N2 8 1 1 8 0 -171.058 0.027 1.055 0.834 0.000 N1 C4 #7 C1 #1 C7 8 1 1 63 0 68.890 0.016 0.000 0.000 0.300 N1 C4 #7 O2 #8 C5 8 1 6 1 0 179.300 0.000 0.000 0.000 0.200 C100 N1 #5 C3 #4 H31 1 8 1 5 0 57.953 0.026 0.393 -0.385 0.562 C100 N1 #5 C3 #4 H32 1 8 1 5 0 -60.857 -0.001 0.393 -0.385 0.562 C100 N1 #5 C4 #7 O2 1 8 1 6 0 55.330 -0.195 0.000 -0.300 0.500 C100 N1 #5 C4 #7 H4 1 8 1 5 0 -60.323 0.003 0.393 -0.385 0.562 C4 C1 #1 N2 #11 C6 1 1 8 1 0 49.128 0.108 -0.439 0.786 0.272 C4 C1 #1 N2 #11 C200 1 1 8 1 0 172.405 0.022 -0.439 0.786 0.272 C4 C1 #1 C7 #13 C8 1 1 63 64 0 -139.522 0.000 0.000 0.000 0.000 C4 C1 #1 C7 #13 O3 1 1 63 59 0 43.253 0.000 0.000 0.000 0.000 C4 N1 #5 C3 #4 H31 1 8 1 5 0 -178.668 0.001 0.393 -0.385 0.562 C4 N1 #5 C3 #4 H32 1 8 1 5 0 62.522 -0.013 0.393 -0.385 0.562 C4 N1 #5 C100 #6 H11 1 8 1 5 0 174.940 0.008 0.393 -0.385 0.562 C4 N1 #5 C100 #6 H12 1 8 1 5 0 -64.401 -0.024 0.393 -0.385 0.562 C4 N1 #5 C100 #6 H13 1 8 1 5 0 57.447 0.031 0.393 -0.385 0.562 C4 O2 #8 C5 #9 C6 1 6 1 1 0 -61.957 0.090 -0.681 0.755 0.755 C4 O2 #8 C5 #9 H51 1 6 1 5 0 178.526 0.001 0.571 0.319 0.570 C4 O2 #8 C5 #9 H52 1 6 1 5 0 61.892 0.670 0.571 0.319 0.570 O2 C4 #7 C1 #1 N2 6 1 1 8 0 -48.390 0.027 0.000 0.000 0.300 O2 C4 #7 C1 #1 C7 6 1 1 63 0 -168.442 0.027 0.000 0.000 0.300 O2 C5 #9 C6 #10 N2 6 1 1 8 0 63.856 0.003 0.000 0.000 0.300 O2 C5 #9 C6 #10 H61 6 1 1 5 0 -58.508 0.282 -0.654 1.072 0.279 O2 C5 #9 C6 #10 H62 6 1 1 5 0 -175.701 0.009 -0.654 1.072 0.279 C5 O2 #8 C4 #7 H4 1 6 1 5 0 -64.183 0.675 0.571 0.319 0.570 C5 C6 #10 N2 #11 C200 1 1 8 1 0 177.531 0.002 -0.439 0.786 0.272 C6 N2 #11 C1 #1 C7 1 8 1 63 0 169.806 0.025 0.000 -0.300 0.500 C6 N2 #11 C200 #12 H21_ 1 8 1 5 0 62.549 -0.014 0.393 -0.385 0.562 C6 N2 #11 C200 #12 H22_ 1 8 1 5 0 -57.649 0.029 0.393 -0.385 0.562 C6 N2 #11 C200 #12 H23_ 1 8 1 5 0 -174.554 0.009 0.393 -0.385 0.562 N2 C1 #1 C4 #7 H4 8 1 1 5 0 69.254 -1.564 -0.744 -1.235 0.337 N2 C1 #1 C7 #13 C8 8 1 63 64 0 99.038 0.000 0.000 0.000 0.000 N2 C1 #1 C7 #13 O3 8 1 63 59 0 -78.187 0.000 0.000 0.000 0.000 N2 C6 #10 C5 #9 H51 8 1 1 5 0 -177.930 -0.001 -0.744 -1.235 0.337 N2 C6 #10 C5 #9 H52 8 1 1 5 0 -58.874 -1.469 -0.744 -1.235 0.337 C200 N2 #11 C1 #1 C7 1 8 1 63 0 -66.917 -0.238 0.000 -0.300 0.500 C200 N2 #11 C6 #10 H61 1 8 1 5 0 -60.727 0.000 0.393 -0.385 0.562 C200 N2 #11 C6 #10 H62 1 8 1 5 0 58.052 0.025 0.393 -0.385 0.562 C7 C1 #1 C4 #7 H4 63 1 1 5 0 -50.798 0.017 0.000 0.000 0.300 C7 C8 #14 C10 #17 C9 63 64 64 63 0 0.714 0.001 0.000 7.000 0.000 C7 C8 #14 C10 #17 H10 63 64 64 5 0 -179.798 0.000 0.000 7.000 0.000 C7 O3 #15 C9 #16 C10 63 59 63 64 0 -0.748 0.001 0.000 7.000 0.000 C7 O3 #15 C9 #16 H9 63 59 63 5 0 179.531 0.000 0.000 7.000 0.000 C8 C7 #13 O3 #15 C9 64 63 59 63 0 1.200 0.003 0.000 7.000 0.000 C8 C10 #17 C9 #16 O3 64 64 63 59 0 0.015 0.000 0.000 7.000 0.000 C8 C10 #17 C9 #16 H9 64 64 63 5 0 179.667 0.000 0.000 7.000 0.000 O3 C7 #13 C8 #14 C10 59 63 64 64 0 -1.188 0.003 0.000 7.000 0.000 O3 C7 #13 C8 #14 H8 59 63 64 5 0 178.493 0.005 0.000 7.000 0.000 O3 C9 #16 C10 #17 H10 59 63 64 5 0 -179.483 0.001 0.000 7.000 0.000 C9 C10 #17 C8 #14 H8 63 64 64 5 0 -178.957 0.002 0.000 7.000 0.000 H8 C8 #14 C10 #17 H10 5 64 64 5 0 0.530 0.001 0.000 7.000 0.000 H9 C9 #16 C10 #17 H10 5 63 64 5 0 0.169 0.000 0.000 7.000 0.000 H21 C2 #3 C3 #4 H31 5 1 1 5 0 54.462 -0.687 0.284 -1.386 0.314 H21 C2 #3 C3 #4 H32 5 1 1 5 0 171.329 -0.014 0.284 -1.386 0.314 H22 C2 #3 C3 #4 H31 5 1 1 5 0 -62.094 -0.873 0.284 -1.386 0.314 H22 C2 #3 C3 #4 H32 5 1 1 5 0 54.773 -0.695 0.284 -1.386 0.314 H51 C5 #9 C6 #10 H61 5 1 1 5 0 59.706 -0.820 0.284 -1.386 0.314 H51 C5 #9 C6 #10 H62 5 1 1 5 0 -57.487 -0.766 0.284 -1.386 0.314 H52 C5 #9 C6 #10 H61 5 1 1 5 0 178.762 0.000 0.284 -1.386 0.314 H52 C5 #9 C6 #10 H62 5 1 1 5 0 61.569 -0.862 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -4.8490 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 131.060 26.931 68.262 -41.331 104.085 0.044 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 C1 #1 2.916 1.244 2.191 -0.947 16.550 3.938 0.068 N1 #5 O1 #2 2.936 0.786 1.551 -0.766 37.831 3.827 0.069 C100 #6 C1 #1 3.898 -0.068 0.077 -0.145 12.433 3.938 0.068 C100 #6 O1 #2 4.310 -0.045 0.012 -0.056 -11.516 3.771 0.068 C100 #6 C2 #3 3.774 -0.063 0.116 -0.179 4.924 3.938 0.068 C4 #7 C2 #3 2.843 1.694 2.808 -1.114 13.258 3.938 0.068 O2 #8 O1 #2 3.106 0.039 0.409 -0.369 24.746 3.558 0.076 O2 #8 C2 #3 3.524 -0.052 0.159 -0.211 -14.569 3.771 0.068 O2 #8 C3 #4 2.861 0.905 1.717 -0.812 -12.935 3.771 0.068 O2 #8 C100 #6 2.791 1.256 2.209 -0.953 -13.256 3.771 0.068 C5 #9 C1 #1 2.878 1.462 2.492 -1.030 17.385 3.938 0.068 C5 #9 O1 #2 3.617 -0.063 0.115 -0.178 -14.200 3.771 0.068 C5 #9 C2 #3 4.462 -0.046 0.013 -0.060 5.770 3.938 0.068 C5 #9 C3 #4 4.138 -0.062 0.036 -0.098 5.994 3.938 0.068 C5 #9 N1 #5 3.660 -0.040 0.203 -0.243 -15.227 3.984 0.070 C5 #9 C100 #6 4.123 -0.063 0.037 -0.100 6.016 3.938 0.068 C6 #10 O1 #2 2.962 0.546 1.197 -0.651 -12.503 3.771 0.068 C6 #10 C2 #3 4.172 -0.061 0.032 -0.093 5.947 3.938 0.068 C6 #10 C3 #4 4.386 -0.050 0.017 -0.067 5.457 3.938 0.068 C6 #10 N1 #5 4.196 -0.064 0.036 -0.099 -17.104 3.984 0.070 C6 #10 C4 #7 2.861 1.574 2.645 -1.071 12.707 3.938 0.068 N2 #11 C2 #3 3.707 -0.050 0.173 -0.224 -15.036 3.984 0.070 N2 #11 C3 #4 4.221 -0.062 0.033 -0.096 -17.003 3.984 0.070 N2 #11 N1 #5 3.887 -0.069 0.113 -0.182 41.500 4.028 0.072 N2 #11 O2 #8 2.930 0.811 1.587 -0.777 37.914 3.827 0.069 C200 #12 O1 #2 2.806 1.174 2.095 -0.921 -13.187 3.771 0.068 C200 #12 C2 #3 4.213 -0.059 0.028 -0.087 5.890 3.938 0.068 C200 #12 C4 #7 3.906 -0.068 0.075 -0.143 9.350 3.938 0.068 C200 #12 O2 #8 4.276 -0.046 0.013 -0.060 -11.607 3.771 0.068 C200 #12 C5 #9 3.764 -0.062 0.120 -0.182 4.936 3.938 0.068 C7 #13 C2 #3 3.009 1.263 2.209 -0.946 -0.912 4.075 0.067 C7 #13 C3 #4 3.674 -0.019 0.242 -0.261 -0.963 4.075 0.067 C7 #13 N1 #5 3.144 0.838 1.631 -0.792 2.526 4.115 0.069 C7 #13 C100 #6 4.461 -0.053 0.021 -0.073 -0.795 4.075 0.067 C7 #13 O2 #8 3.853 -0.062 0.082 -0.144 1.430 3.936 0.063 C7 #13 C5 #9 4.195 -0.064 0.046 -0.110 -0.876 4.075 0.067 C7 #13 C6 #10 3.762 -0.043 0.182 -0.224 -0.706 4.075 0.067 C7 #13 C200 #12 2.992 1.359 2.342 -0.982 -0.884 4.075 0.067 C8 #14 O1 #2 2.997 0.795 1.527 -0.732 6.866 3.936 0.063 C8 #14 C2 #3 3.375 0.202 0.655 -0.453 -4.072 4.075 0.067 C8 #14 C3 #4 4.377 -0.057 0.026 -0.083 -3.038 4.075 0.067 C8 #14 N1 #5 4.123 -0.069 0.067 -0.137 9.667 4.115 0.069 C8 #14 C4 #7 3.860 -0.058 0.132 -0.190 -5.255 4.075 0.067 C8 #14 N2 #11 3.500 0.105 0.502 -0.397 8.523 4.115 0.069 C8 #14 C200 #12 3.513 0.063 0.413 -0.349 -3.774 4.075 0.067 O3 #15 O1 #2 3.665 -0.072 0.046 -0.118 10.511 3.526 0.076 O3 #15 C2 #3 4.141 -0.051 0.018 -0.069 -6.212 3.747 0.067 O3 #15 N1 #5 3.491 -0.038 0.198 -0.236 21.271 3.805 0.067 O3 #15 C4 #7 2.900 0.668 1.368 -0.700 -13.000 3.747 0.067 O3 #15 N2 #11 3.118 0.256 0.745 -0.490 17.832 3.805 0.067 O3 #15 C200 #12 3.851 -0.064 0.047 -0.111 -6.435 3.747 0.067 C9 #16 C1 #1 3.626 -0.001 0.284 -0.285 -0.495 4.075 0.067 C9 #16 N1 #5 4.517 -0.055 0.021 -0.075 0.589 4.115 0.069 C9 #16 C4 #7 4.179 -0.065 0.048 -0.113 -0.432 4.075 0.067 C9 #16 N2 #11 4.255 -0.066 0.045 -0.111 0.625 4.115 0.069 C9 #16 C200 #12 4.675 -0.043 0.011 -0.054 -0.190 4.075 0.067 C10 #17 C1 #1 3.764 -0.043 0.181 -0.223 -7.151 4.075 0.067 C10 #17 O1 #2 4.339 -0.048 0.018 -0.066 6.355 3.936 0.063 C10 #17 C2 #3 4.601 -0.046 0.014 -0.060 -2.999 4.075 0.067 C10 #17 C4 #7 4.674 -0.043 0.011 -0.054 -5.799 4.075 0.067 C10 #17 N2 #11 4.480 -0.056 0.023 -0.079 8.906 4.115 0.069 C10 #17 C200 #12 4.552 -0.049 0.016 -0.064 -2.922 4.075 0.067 H4 #18 O1 #2 3.446 -0.034 0.022 -0.056 0.000 3.325 0.035 H4 #18 C2 #3 3.814 -0.025 0.013 -0.038 0.000 3.599 0.028 H4 #18 C3 #4 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H4 #18 C100 #6 2.670 0.503 0.890 -0.388 0.000 3.599 0.028 H4 #18 C5 #9 2.612 0.657 1.103 -0.446 0.000 3.599 0.028 H4 #18 C6 #10 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028 H4 #18 N2 #11 2.887 0.214 0.476 -0.261 0.000 3.667 0.028 H4 #18 C7 #13 2.734 0.626 1.034 -0.408 0.000 3.793 0.025 H4 #18 O3 #15 2.503 0.445 0.862 -0.417 0.000 3.280 0.036 H4 #18 C9 #16 3.796 -0.025 0.024 -0.049 0.000 3.793 0.025 H8 #19 C1 #1 3.077 0.036 0.192 -0.156 8.722 3.599 0.028 H8 #19 O1 #2 2.883 0.026 0.204 -0.178 -9.509 3.325 0.035 H8 #19 C2 #3 3.203 0.000 0.120 -0.120 4.288 3.599 0.028 H8 #19 N2 #11 3.857 -0.025 0.014 -0.040 -10.328 3.667 0.028 H8 #19 C200 #12 3.573 -0.028 0.031 -0.059 3.712 3.599 0.028 H8 #19 O3 #15 3.284 -0.036 0.036 -0.072 -3.137 3.280 0.036 H8 #19 C9 #16 3.280 0.020 0.147 -0.126 -0.112 3.793 0.025 H9 #20 C7 #13 3.194 0.050 0.200 -0.150 -0.461 3.793 0.025 H9 #20 C8 #14 3.301 0.015 0.137 -0.121 -1.672 3.793 0.025 H10 #21 C7 #13 3.301 0.015 0.136 -0.121 -0.446 3.793 0.025 H10 #21 O3 #15 3.283 -0.036 0.036 -0.072 -3.138 3.280 0.036 H10 #21 H8 #19 2.736 -0.013 0.061 -0.074 2.012 2.970 0.022 H10 #21 H9 #20 2.762 -0.016 0.054 -0.069 1.993 2.970 0.022 H21 #22 C1 #1 2.780 0.291 0.591 -0.300 0.000 3.599 0.028 H21 #22 N1 #5 2.775 0.383 0.721 -0.337 0.000 3.667 0.028 H21 #22 C4 #7 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028 H21 #22 C7 #13 2.770 0.536 0.911 -0.375 0.000 3.793 0.025 H21 #22 C8 #14 2.771 0.533 0.907 -0.374 0.000 3.793 0.025 H21 #22 C10 #17 3.870 -0.024 0.019 -0.043 0.000 3.793 0.025 H21 #22 H8 #19 2.581 0.014 0.122 -0.107 0.000 2.970 0.022 H22 #23 C1 #1 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028 H22 #23 N1 #5 3.403 -0.019 0.071 -0.090 0.000 3.667 0.028 H22 #23 C4 #7 3.813 -0.025 0.013 -0.038 0.000 3.599 0.028 H22 #23 C7 #13 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025 H31 #24 O1 #2 3.401 -0.034 0.026 -0.061 0.000 3.325 0.035 H31 #24 C100 #6 2.658 0.532 0.931 -0.399 0.000 3.599 0.028 H31 #24 C4 #7 3.359 -0.021 0.067 -0.088 0.000 3.599 0.028 H31 #24 H21 #22 2.451 0.071 0.221 -0.150 0.000 2.970 0.022 H31 #24 H22 #23 2.477 0.056 0.196 -0.140 0.000 2.970 0.022 H32 #25 C1 #1 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028 H32 #25 O1 #2 2.786 0.082 0.305 -0.223 0.000 3.325 0.035 H32 #25 C100 #6 2.700 0.436 0.797 -0.361 0.000 3.599 0.028 H32 #25 C4 #7 2.671 0.501 0.888 -0.387 0.000 3.599 0.028 H32 #25 O2 #8 2.539 0.431 0.837 -0.406 0.000 3.325 0.035 H32 #25 C5 #9 3.787 -0.026 0.015 -0.040 0.000 3.599 0.028 H32 #25 H21 #22 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H32 #25 H22 #23 2.448 0.073 0.224 -0.152 0.000 2.970 0.022 H11 #26 C3 #4 2.703 0.429 0.787 -0.358 0.000 3.599 0.028 H11 #26 C4 #7 3.387 -0.023 0.060 -0.083 0.000 3.599 0.028 H11 #26 H31 #24 2.476 0.056 0.197 -0.141 0.000 2.970 0.022 H11 #26 H32 #25 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022 H12 #27 C3 #4 2.697 0.443 0.806 -0.364 0.000 3.599 0.028 H12 #27 C4 #7 2.768 0.310 0.618 -0.308 0.000 3.599 0.028 H12 #27 O2 #8 2.523 0.470 0.892 -0.422 0.000 3.325 0.035 H12 #27 C5 #9 3.841 -0.025 0.012 -0.037 0.000 3.599 0.028 H12 #27 H4 #18 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022 H12 #27 H31 #24 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022 H12 #27 H32 #25 2.514 0.038 0.166 -0.128 0.000 2.970 0.022 H13 #28 C3 #4 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H13 #28 C4 #7 2.676 0.488 0.870 -0.382 0.000 3.599 0.028 H13 #28 O2 #8 3.122 -0.028 0.078 -0.107 0.000 3.325 0.035 H13 #28 H4 #18 2.440 0.077 0.232 -0.155 0.000 2.970 0.022 H51 #29 C1 #1 3.884 -0.024 0.010 -0.034 0.000 3.599 0.028 H51 #29 C4 #7 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028 H51 #29 N2 #11 3.413 -0.020 0.068 -0.089 0.000 3.667 0.028 H52 #30 C1 #1 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028 H52 #30 C4 #7 2.632 0.601 1.025 -0.425 0.000 3.599 0.028 H52 #30 N2 #11 2.748 0.437 0.796 -0.359 0.000 3.667 0.028 H52 #30 H4 #18 2.400 0.108 0.280 -0.172 0.000 2.970 0.022 H61 #31 C1 #1 2.726 0.383 0.722 -0.339 0.000 3.599 0.028 H61 #31 O1 #2 2.672 0.193 0.485 -0.291 0.000 3.325 0.035 H61 #31 C2 #3 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028 H61 #31 C4 #7 3.235 -0.006 0.106 -0.112 0.000 3.599 0.028 H61 #31 O2 #8 2.670 0.196 0.490 -0.293 0.000 3.325 0.035 H61 #31 C200 #12 2.662 0.523 0.919 -0.396 0.000 3.599 0.028 H61 #31 H51 #29 2.483 0.053 0.191 -0.138 0.000 2.970 0.022 H61 #31 H52 #30 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H62 #32 C1 #1 3.393 -0.023 0.059 -0.083 0.000 3.599 0.028 H62 #32 C4 #7 3.861 -0.024 0.011 -0.035 0.000 3.599 0.028 H62 #32 O2 #8 3.352 -0.035 0.032 -0.067 0.000 3.325 0.035 H62 #32 C200 #12 2.627 0.614 1.044 -0.430 0.000 3.599 0.028 H62 #32 H51 #29 2.447 0.073 0.225 -0.152 0.000 2.970 0.022 H62 #32 H52 #30 2.508 0.041 0.170 -0.130 0.000 2.970 0.022 H21_ #33 C1 #1 2.780 0.291 0.590 -0.299 0.000 3.599 0.028 H21_ #33 O1 #2 2.513 0.495 0.927 -0.432 0.000 3.325 0.035 H21_ #33 C2 #3 3.881 -0.024 0.011 -0.034 0.000 3.599 0.028 H21_ #33 C6 #10 2.709 0.417 0.771 -0.354 0.000 3.599 0.028 H21_ #33 C7 #13 3.460 -0.012 0.078 -0.090 0.000 3.793 0.025 H21_ #33 C8 #14 3.789 -0.025 0.025 -0.049 0.000 3.793 0.025 H21_ #33 H61 #31 2.505 0.042 0.173 -0.131 0.000 2.970 0.022 H21_ #33 H62 #32 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022 H22_ #34 C1 #1 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028 H22_ #34 C6 #10 2.627 0.616 1.047 -0.430 0.000 3.599 0.028 H22_ #34 C7 #13 3.951 -0.023 0.015 -0.038 0.000 3.793 0.025 H22_ #34 H61 #31 2.991 -0.021 0.020 -0.041 0.000 2.970 0.022 H22_ #34 H62 #32 2.376 0.128 0.312 -0.184 0.000 2.970 0.022 H23_ #35 C1 #1 2.770 0.306 0.613 -0.306 0.000 3.599 0.028 H23_ #35 O1 #2 3.179 -0.032 0.062 -0.095 0.000 3.325 0.035 H23_ #35 C6 #10 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028 H23_ #35 C7 #13 2.685 0.767 1.225 -0.457 0.000 3.793 0.025 H23_ #35 C8 #14 2.868 0.344 0.644 -0.301 0.000 3.793 0.025 H23_ #35 O3 #15 3.480 -0.032 0.017 -0.049 0.000 3.280 0.036 H23_ #35 C9 #16 4.021 -0.022 0.012 -0.033 0.000 3.793 0.025 H23_ #35 C10 #17 3.752 -0.025 0.028 -0.053 0.000 3.793 0.025 H23_ #35 H8 #19 2.959 -0.022 0.023 -0.044 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,5-DIAMINO-3H-1,3,4-THIADIAZOLINIUM CHLORIDE MONOHYDRATE 981051411 New Structure Name/Conformational Index: DUKVAG RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 NIM+ N2 #3 N5B N3 #4 NCN+ N4 #5 NC=N C1 #6 CIM+ C2 #7 C5A H1 #8 HIM+ H31 #9 HNN+ H32 #10 HNN+ H41 #11 HNCN H42 #12 HNCN OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 81 N2 #3 66 N3 #4 55 N4 #5 40 C1 #6 80 C2 #7 63 H1 #8 36 H31 #9 36 H32 #10 36 H41 #11 28 H42 #12 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.500 N2 #3 0.000 N3 #4 0.500 N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 H1 #8 0.000 H31 #9 0.000 H32 #10 0.000 H41 #11 0.000 H42 #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.133 N1 #2 -0.397 N2 #3 -0.291 N3 #4 -0.732 N4 #5 -0.884 C1 #6 0.825 C2 #7 0.462 H1 #8 0.450 H31 #9 0.450 H32 #10 0.450 H41 #11 0.400 H42 #12 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -37.53120 Bond Stretching 0.18776 Angle Bending 5.09845 Out-of-Plane Bending -0.27088 Stretch-Bend -0.16830 Bond Torsion Rotatable Bonds 0.90566 Ring Bonds 0.01109 Total Torsion 0.91674 Nonbonded vdW Repulsion 1.39925 vdW Attraction -1.75478 Net vdW -0.35553 Electrostatic -42.93944 RMS gradient = 4.52E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #6 44 80 0 1.723 1.719 0.004 0.004 3.910 S1 #1 C2 #7 44 63 0 1.736 1.717 0.019 0.093 3.589 N1 #2 N2 #3 81 66 0 1.383 1.375 0.008 0.018 3.960 N1 #2 C1 #6 81 80 0 1.334 1.335 -0.001 0.000 8.237 N1 #2 H1 #8 81 36 0 1.018 1.016 0.002 0.003 6.980 N2 #3 C2 #7 66 63 0 1.317 1.313 0.004 0.009 8.326 N3 #4 C1 #6 55 80 0 1.319 1.324 -0.005 0.016 7.500 N3 #4 H31 #9 55 36 0 1.013 1.014 -0.001 0.001 6.744 N3 #4 H32 #10 55 36 0 1.009 1.014 -0.005 0.011 6.744 N4 #5 C2 #7 40 63 0 1.340 1.348 -0.008 0.028 6.733 N4 #5 H41 #11 40 28 0 1.015 1.018 -0.003 0.003 6.576 N4 #5 H42 #12 40 28 0 1.017 1.018 -0.001 0.001 6.576 TOTAL BOND STRAIN ENERGY = 0.1878 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 80 44 63 0 88.873 86.194 2.679 0.270 1.748 N2 N1 #2 C1 66 81 80 0 117.269 122.250 -4.981 0.600 1.067 N2 N1 #2 H1 66 81 36 0 121.997 128.738 -6.741 0.608 0.583 C1 N1 #2 H1 80 81 36 0 120.733 124.787 -4.054 0.213 0.575 N1 N2 #3 C2 81 66 63 0 108.905 106.806 2.099 0.134 1.408 C1 N3 #4 H31 80 55 36 0 116.983 115.880 1.103 0.018 0.684 C1 N3 #4 H32 80 55 36 0 121.023 115.880 5.143 0.382 0.684 H31 N3 #4 H32 36 55 36 0 121.992 117.729 4.263 0.137 0.355 C2 N4 #5 H41 63 40 28 0 120.976 116.188 4.788 0.325 0.670 C2 N4 #5 H42 63 40 28 0 119.108 116.188 2.920 0.123 0.670 H41 N4 #5 H42 28 40 28 0 113.913 109.160 4.753 0.268 0.560 S1 C1 #6 N1 44 80 81 0 109.942 112.411 -2.469 0.161 1.184 S1 C1 #6 N3 44 80 55 0 123.987 127.755 -3.768 0.293 0.918 N1 C1 #6 N3 81 80 55 0 126.071 127.612 -1.541 0.052 0.991 S1 C2 #7 N2 44 63 66 0 115.000 114.516 0.484 0.004 0.854 S1 C2 #7 N4 44 63 40 0 120.457 125.881 -5.424 0.631 0.943 N2 C2 #7 N4 66 63 40 0 124.543 130.926 -6.383 0.877 0.940 TOTAL ANGLE STRAIN ENERGY = 5.0984 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 80 44 63 0 88.873 2.679 0.004 0.008 0.300 C2 S1 #1 C1 63 44 80 0 88.873 2.679 0.019 0.039 0.300 N2 N1 #2 C1 66 81 80 0 117.269 -4.981 0.008 -0.030 0.300 C1 N1 #2 N2 80 81 66 0 117.269 -4.981 -0.001 0.003 0.300 N2 N1 #2 H1 66 81 36 0 121.997 -6.741 0.008 -0.041 0.300 H1 N1 #2 N2 36 81 66 0 121.997 -6.741 0.002 -0.004 0.100 C1 N1 #2 H1 80 81 36 0 120.733 -4.054 -0.001 0.004 0.422 H1 N1 #2 C1 36 81 80 0 120.733 -4.054 0.002 0.000 0.018 N1 N2 #3 C2 81 66 63 0 108.905 2.099 0.008 0.013 0.300 C2 N2 #3 N1 63 66 81 0 108.905 2.099 0.004 0.006 0.300 C1 N3 #4 H31 80 55 36 0 116.983 1.103 -0.005 -0.004 0.300 H31 N3 #4 C1 36 55 80 0 116.983 1.103 -0.001 0.000 0.100 C1 N3 #4 H32 80 55 36 0 121.023 5.143 -0.005 -0.021 0.300 H32 N3 #4 C1 36 55 80 0 121.023 5.143 -0.005 -0.006 0.100 H31 N3 #4 H32 36 55 36 0 121.992 4.263 -0.001 -0.001 0.106 H32 N3 #4 H31 36 55 36 0 121.992 4.263 -0.005 -0.005 0.106 C2 N4 #5 H41 63 40 28 0 120.976 4.788 -0.008 -0.027 0.300 H41 N4 #5 C2 28 40 63 0 120.976 4.788 -0.003 -0.003 0.100 C2 N4 #5 H42 63 40 28 0 119.108 2.920 -0.008 -0.017 0.300 H42 N4 #5 C2 28 40 63 0 119.108 2.920 -0.001 -0.001 0.100 H41 N4 #5 H42 28 40 28 0 113.913 4.753 -0.003 -0.003 0.094 H42 N4 #5 H41 28 40 28 0 113.913 4.753 -0.001 -0.001 0.094 S1 C1 #6 N1 44 80 81 0 109.942 -2.469 0.004 -0.012 0.500 N1 C1 #6 S1 81 80 44 0 109.942 -2.469 -0.001 0.002 0.300 S1 C1 #6 N3 44 80 55 0 123.987 -3.768 0.004 -0.018 0.500 N3 C1 #6 S1 55 80 44 0 123.987 -3.768 -0.005 0.015 0.300 N1 C1 #6 N3 81 80 55 0 126.071 -1.541 -0.001 0.001 0.300 N3 C1 #6 N1 55 80 81 0 126.071 -1.541 -0.005 0.006 0.300 S1 C2 #7 N2 44 63 66 0 115.000 0.484 0.019 0.013 0.542 N2 C2 #7 S1 66 63 44 0 115.000 0.484 0.004 0.002 0.365 S1 C2 #7 N4 44 63 40 0 120.457 -5.424 0.019 -0.132 0.500 N4 C2 #7 S1 40 63 44 0 120.457 -5.424 -0.008 0.031 0.300 N2 C2 #7 N4 66 63 40 0 124.543 -6.383 0.004 -0.019 0.300 N4 C2 #7 N2 40 63 66 0 124.543 -6.383 -0.008 0.036 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1683 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 H1 #8 66 81 80 36 0.303 0.000 0.025 N2 N1 H1 C1 #6 66 81 36 80 -0.318 0.000 0.025 C1 N1 H1 N2 #3 80 81 36 66 0.314 0.000 0.025 C1 N3 H31 H32 #10 80 55 36 36 0.430 0.000 0.020 C1 N3 H32 H31 #9 80 55 36 36 -0.448 0.000 0.020 H31 N3 H32 C1 #6 36 55 36 80 0.452 0.000 0.020 C2 N4 H41 H42 #12 63 40 28 28 24.989 -0.096 -0.007 C2 N4 H42 H41 #11 63 40 28 28 -24.491 -0.092 -0.007 H41 N4 H42 C2 #7 28 40 28 63 23.341 -0.084 -0.007 S1 C1 N1 N3 #4 44 80 81 55 0.090 0.000 0.080 S1 C1 N3 N1 #2 44 80 55 81 -0.102 0.000 0.080 N1 C1 N3 S1 #1 81 80 55 44 0.105 0.000 0.080 S1 C2 N2 N4 #5 44 63 66 40 0.176 0.000 0.050 S1 C2 N4 N2 #3 44 63 40 66 -0.185 0.000 0.050 N2 C2 N4 S1 #1 66 63 40 44 0.194 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2709 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #6 N1 #2 N2 44 80 81 66 0 0.627 0.000 0.000 4.000 0.000 S1 C1 #6 N1 #2 H1 44 80 81 36 0 -179.725 0.000 0.000 4.000 0.000 S1 C1 #6 N3 #4 H31 44 80 55 36 0 -0.286 0.000 0.000 4.800 0.000 S1 C1 #6 N3 #4 H32 44 80 55 36 0 -179.784 0.000 0.000 4.800 0.000 S1 C2 #7 N2 #3 N1 44 63 66 81 0 -0.799 0.001 0.000 7.000 0.000 S1 C2 #7 N4 #5 H41 44 63 40 28 0 -15.985 0.273 0.000 3.600 0.000 S1 C2 #7 N4 #5 H42 44 63 40 28 0 -167.071 0.180 0.000 3.600 0.000 N1 N2 #3 C2 #7 N4 81 66 63 40 0 178.987 0.002 0.000 7.000 0.000 N1 C1 #6 S1 #1 C2 81 80 44 63 0 -0.858 0.001 0.000 2.846 0.000 N1 C1 #6 N3 #4 H31 81 80 55 36 0 179.840 0.000 0.000 4.800 0.000 N1 C1 #6 N3 #4 H32 81 80 55 36 0 0.343 0.000 0.000 4.800 0.000 N2 N1 #2 C1 #6 N3 66 81 80 55 0 -179.484 0.000 0.000 4.000 0.000 N2 C2 #7 S1 #1 C1 66 63 44 80 0 0.985 0.002 0.000 7.000 0.000 N2 C2 #7 N4 #5 H41 66 63 40 28 0 164.240 0.266 0.000 3.600 0.000 N2 C2 #7 N4 #5 H42 66 63 40 28 0 13.154 0.186 0.000 3.600 0.000 N3 C1 #6 S1 #1 C2 55 80 44 63 0 179.250 0.000 0.000 2.846 0.000 N3 C1 #6 N1 #2 H1 55 80 81 36 0 0.163 0.000 0.000 4.000 0.000 N4 C2 #7 S1 #1 C1 40 63 44 80 0 -178.810 0.003 0.000 7.000 0.000 C1 N1 #2 N2 #3 C2 80 81 66 63 0 0.098 0.000 0.000 6.000 0.000 C2 N2 #3 N1 #2 H1 63 66 81 36 0 -179.544 0.000 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.9167 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -42.389 -0.356 1.399 -1.755 -42.939 0.906 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #4 N2 #3 3.577 -0.071 0.093 -0.164 14.630 3.650 0.072 N4 #5 N1 #2 3.492 -0.044 0.199 -0.243 24.674 3.791 0.071 C1 #6 N4 #5 3.736 -0.065 0.117 -0.182 -47.979 3.890 0.070 C2 #7 N3 #4 3.727 -0.051 0.145 -0.196 -22.306 3.975 0.064 H1 #8 N3 #4 2.638 0.082 0.308 -0.226 -30.523 3.146 0.036 H1 #8 C2 #7 3.157 -0.022 0.080 -0.102 16.147 3.403 0.031 H31 #9 S1 #1 2.791 -0.030 0.030 -0.060 -5.246 2.793 0.030 H31 #9 N1 #2 3.240 -0.035 0.025 -0.059 -13.525 3.146 0.036 H32 #10 N1 #2 2.633 0.086 0.315 -0.229 -16.584 3.146 0.036 H32 #10 H1 #8 2.503 -0.020 0.037 -0.057 26.342 2.614 0.022 H41 #11 S1 #1 2.832 -0.030 0.025 -0.055 -4.598 2.793 0.030 H42 #12 N2 #3 2.599 -0.017 0.011 -0.028 -10.947 2.494 0.018 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-AMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE-6-SULFONIC ACID 981051411 New Structure Name/Conformational Index: DUKWUB RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO3 O51 #2 OR O1 #3 OR O11 #4 O2S O12 #5 OSO2 O13 #6 O2S O21 #7 OR O31 #8 OR N1 #9 NR C1 #10 CR C2 #11 CR C3 #12 CR C4 #13 CR C5 #14 CR C11 #15 CR H11 #16 HNR H12 #17 HNR H112 #18 HC H111 #19 HC H1 #20 HC H4 #21 HC H2 #22 HC H3 #23 HC H5 #24 HC H21 #25 HOR H31 #26 HOR H51 #27 HOR H120 #28 HOS OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O51 #2 6 O1 #3 6 O11 #4 32 O12 #5 6 O13 #6 32 O21 #7 6 O31 #8 6 N1 #9 8 C1 #10 1 C2 #11 1 C3 #12 1 C4 #13 1 C5 #14 1 C11 #15 1 H11 #16 23 H12 #17 23 H112 #18 5 H111 #19 5 H1 #20 5 H4 #21 5 H2 #22 5 H3 #23 5 H5 #24 5 H21 #25 21 H31 #26 21 H51 #27 21 H120 #28 33 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O51 #2 0.000 O1 #3 0.000 O11 #4 0.000 O12 #5 0.000 O13 #6 0.000 O21 #7 0.000 O31 #8 0.000 N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C11 #15 0.000 H11 #16 0.000 H12 #17 0.000 H112 #18 0.000 H111 #19 0.000 H1 #20 0.000 H4 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000 H21 #25 0.000 H31 #26 0.000 H51 #27 0.000 H120 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.379 O51 #2 -0.680 O1 #3 -0.560 O11 #4 -0.650 O12 #5 -0.684 O13 #6 -0.650 O21 #7 -0.680 O31 #8 -0.680 N1 #9 -0.990 C1 #10 0.280 C2 #11 0.280 C3 #12 0.280 C4 #13 0.270 C5 #14 0.560 C11 #15 0.105 H11 #16 0.360 H12 #17 0.360 H112 #18 0.000 H111 #19 0.000 H1 #20 0.000 H4 #21 0.000 H2 #22 0.000 H3 #23 0.000 H5 #24 0.000 H21 #25 0.400 H31 #26 0.400 H51 #27 0.400 H120 #28 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -0.47214 Bond Stretching 2.18359 Angle Bending 6.04581 Out-of-Plane Bending 0.00000 Stretch-Bend 0.38061 Bond Torsion Rotatable Bonds 0.71250 Ring Bonds 3.91979 Total Torsion 4.63229 Nonbonded vdW Repulsion 41.37849 vdW Attraction -26.62161 Net vdW 14.75688 Electrostatic -28.47131 RMS gradient = 2.77E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O11 #4 18 32 0 1.446 1.450 -0.004 0.014 10.748 S1 #1 O12 #5 18 6 0 1.616 1.630 -0.014 0.081 5.326 S1 #1 O13 #6 18 32 0 1.444 1.450 -0.006 0.027 10.748 S1 #1 C11 #15 18 1 0 1.785 1.772 0.013 0.040 3.258 O51 #2 C5 #14 6 1 0 1.419 1.418 0.001 0.000 5.047 O51 #2 H51 #27 6 21 0 0.974 0.972 0.002 0.003 7.794 O1 #3 C1 #10 6 1 0 1.437 1.418 0.019 0.122 5.047 O1 #3 C5 #14 6 1 0 1.422 1.418 0.004 0.005 5.047 O12 #5 H120 #28 6 33 0 0.982 0.986 -0.004 0.010 7.143 O21 #7 C2 #11 6 1 0 1.429 1.418 0.011 0.042 5.047 O21 #7 H21 #25 6 21 0 0.980 0.972 0.008 0.038 7.794 O31 #8 C3 #12 6 1 0 1.437 1.418 0.019 0.129 5.047 O31 #8 H31 #26 6 21 0 0.981 0.972 0.009 0.044 7.794 N1 #9 C4 #13 8 1 0 1.485 1.451 0.034 0.387 5.084 N1 #9 H11 #16 8 23 0 1.027 1.019 0.008 0.029 6.490 N1 #9 H12 #17 8 23 0 1.022 1.019 0.003 0.003 6.490 C1 #10 C2 #11 1 1 0 1.534 1.508 0.026 0.201 4.258 C1 #10 C11 #15 1 1 0 1.525 1.508 0.017 0.081 4.258 C1 #10 H1 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 C2 #11 C3 #12 1 1 0 1.531 1.508 0.023 0.156 4.258 C2 #11 H2 #22 1 5 0 1.097 1.093 0.004 0.007 4.766 C3 #12 C4 #13 1 1 0 1.537 1.508 0.029 0.248 4.258 C3 #12 H3 #23 1 5 0 1.098 1.093 0.005 0.008 4.766 C4 #13 C5 #14 1 1 0 1.550 1.508 0.042 0.489 4.258 C4 #13 H4 #21 1 5 0 1.098 1.093 0.005 0.007 4.766 C5 #14 H5 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #15 H112 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #15 H111 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.1836 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O11 S1 #1 O12 32 18 6 0 105.145 108.063 -2.918 0.350 1.837 O11 S1 #1 O13 32 18 32 0 122.315 120.924 1.391 0.066 1.569 O11 S1 #1 C11 32 18 1 0 110.033 107.066 2.967 0.273 1.446 O12 S1 #1 O13 6 18 32 0 107.641 108.063 -0.422 0.007 1.837 O12 S1 #1 C11 6 18 1 0 97.787 95.671 2.116 0.169 1.744 O13 S1 #1 C11 32 18 1 0 110.855 107.066 3.789 0.443 1.446 C5 O51 #2 H51 1 6 21 0 104.964 106.503 -1.539 0.042 0.793 C1 O1 #3 C5 1 6 1 0 114.095 106.926 7.169 1.281 1.197 S1 O12 #5 H120 18 6 33 0 107.767 115.364 -7.597 1.082 0.812 C2 O21 #7 H21 1 6 21 0 104.963 106.503 -1.540 0.042 0.793 C3 O31 #8 H31 1 6 21 0 104.095 106.503 -2.408 0.102 0.793 C4 N1 #9 H11 1 8 23 0 106.911 109.062 -2.151 0.079 0.763 C4 N1 #9 H12 1 8 23 0 108.684 109.062 -0.378 0.002 0.763 H11 N1 #9 H12 23 8 23 0 104.047 105.998 -1.951 0.050 0.595 O1 C1 #10 C2 6 1 1 0 109.663 108.133 1.530 0.050 0.992 O1 C1 #10 C11 6 1 1 0 108.387 108.133 0.254 0.001 0.992 O1 C1 #10 H1 6 1 5 0 109.520 108.577 0.943 0.015 0.781 C2 C1 #10 C11 1 1 1 0 110.707 109.608 1.099 0.022 0.851 C2 C1 #10 H1 1 1 5 0 109.362 110.549 -1.187 0.020 0.636 C11 C1 #10 H1 1 1 5 0 109.181 110.549 -1.368 0.026 0.636 O21 C2 #11 C1 6 1 1 0 111.013 108.133 2.880 0.177 0.992 O21 C2 #11 C3 6 1 1 0 109.388 108.133 1.255 0.034 0.992 O21 C2 #11 H2 6 1 5 0 107.116 108.577 -1.461 0.037 0.781 C1 C2 #11 C3 1 1 1 0 109.463 109.608 -0.145 0.000 0.851 C1 C2 #11 H2 1 1 5 0 110.503 110.549 -0.046 0.000 0.636 C3 C2 #11 H2 1 1 5 0 109.314 110.549 -1.235 0.021 0.636 O31 C3 #12 C2 6 1 1 0 108.933 108.133 0.800 0.014 0.992 O31 C3 #12 C4 6 1 1 0 110.031 108.133 1.898 0.077 0.992 O31 C3 #12 H3 6 1 5 0 106.214 108.577 -2.363 0.097 0.781 C2 C3 #12 C4 1 1 1 0 110.500 109.608 0.892 0.015 0.851 C2 C3 #12 H3 1 1 5 0 109.707 110.549 -0.842 0.010 0.636 C4 C3 #12 H3 1 1 5 0 111.342 110.549 0.793 0.009 0.636 N1 C4 #13 C3 8 1 1 0 108.586 108.290 0.296 0.001 0.777 N1 C4 #13 C5 8 1 1 0 114.497 108.290 6.207 0.628 0.777 N1 C4 #13 H4 8 1 5 0 107.298 110.297 -2.999 0.131 0.653 C3 C4 #13 C5 1 1 1 0 109.320 109.608 -0.288 0.002 0.851 C3 C4 #13 H4 1 1 5 0 108.037 110.549 -2.512 0.090 0.636 C5 C4 #13 H4 1 1 5 0 108.909 110.549 -1.640 0.038 0.636 O51 C5 #14 O1 6 1 6 0 109.951 111.368 -1.417 0.051 1.156 O51 C5 #14 C4 6 1 1 0 110.341 108.133 2.208 0.104 0.992 O51 C5 #14 H5 6 1 5 0 107.863 108.577 -0.714 0.009 0.781 O1 C5 #14 C4 6 1 1 0 111.526 108.133 3.393 0.244 0.992 O1 C5 #14 H5 6 1 5 0 107.979 108.577 -0.598 0.006 0.781 C4 C5 #14 H5 1 1 5 0 109.076 110.549 -1.473 0.031 0.636 S1 C11 #15 C1 18 1 1 0 110.061 109.315 0.746 0.013 1.093 S1 C11 #15 H112 18 1 5 0 105.711 106.855 -1.144 0.019 0.663 S1 C11 #15 H111 18 1 5 0 107.124 106.855 0.269 0.001 0.663 C1 C11 #15 H112 1 1 5 0 112.042 110.549 1.493 0.031 0.636 C1 C11 #15 H111 1 1 5 0 111.738 110.549 1.189 0.020 0.636 H112 C11 #15 H111 5 1 5 0 109.876 108.836 1.040 0.012 0.516 TOTAL ANGLE STRAIN ENERGY = 6.0458 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O11 S1 #1 O12 32 18 6 0 105.145 -2.918 -0.004 0.012 0.369 O12 S1 #1 O11 6 18 32 0 105.145 -2.918 -0.014 0.013 0.123 O11 S1 #1 O13 32 18 32 0 122.315 1.391 -0.004 -0.006 0.404 O13 S1 #1 O11 32 18 32 0 122.315 1.391 -0.006 -0.008 0.404 O11 S1 #1 C11 32 18 1 0 110.033 2.967 -0.004 -0.012 0.390 C11 S1 #1 O11 1 18 32 0 110.033 2.967 0.013 -0.009 -0.091 O12 S1 #1 O13 6 18 32 0 107.641 -0.422 -0.014 0.002 0.123 O13 S1 #1 O12 32 18 6 0 107.641 -0.422 -0.006 0.002 0.369 O12 S1 #1 C11 6 18 1 0 97.787 2.116 -0.014 -0.016 0.213 C11 S1 #1 O12 1 18 6 0 97.787 2.116 0.013 0.000 0.003 O13 S1 #1 C11 32 18 1 0 110.855 3.789 -0.006 -0.022 0.390 C11 S1 #1 O13 1 18 32 0 110.855 3.789 0.013 -0.011 -0.091 C5 O51 #2 H51 1 6 21 0 104.964 -1.539 0.001 -0.001 0.256 H51 O51 #2 C5 21 6 1 0 104.964 -1.539 0.002 -0.001 0.143 C1 O1 #3 C5 1 6 1 0 114.095 7.169 0.019 0.104 0.309 C5 O1 #3 C1 1 6 1 0 114.095 7.169 0.004 0.020 0.309 S1 O12 #5 H120 18 6 33 0 107.767 -7.597 -0.014 0.085 0.309 H120 O12 #5 S1 33 6 18 0 107.767 -7.597 -0.004 0.010 0.120 C2 O21 #7 H21 1 6 21 0 104.963 -1.540 0.011 -0.011 0.256 H21 O21 #7 C2 21 6 1 0 104.963 -1.540 0.008 -0.005 0.143 C3 O31 #8 H31 1 6 21 0 104.095 -2.408 0.019 -0.030 0.256 H31 O31 #8 C3 21 6 1 0 104.095 -2.408 0.009 -0.008 0.143 C4 N1 #9 H11 1 8 23 0 106.911 -2.151 0.034 -0.056 0.309 H11 N1 #9 C4 23 8 1 0 106.911 -2.151 0.008 -0.006 0.135 C4 N1 #9 H12 1 8 23 0 108.684 -0.378 0.034 -0.010 0.309 H12 N1 #9 C4 23 8 1 0 108.684 -0.378 0.003 0.000 0.135 H11 N1 #9 H12 23 8 23 0 104.047 -1.951 0.008 -0.007 0.190 H12 N1 #9 H11 23 8 23 0 104.047 -1.951 0.003 -0.002 0.190 O1 C1 #10 C2 6 1 1 0 109.663 1.530 0.019 0.030 0.417 C2 C1 #10 O1 1 1 6 0 109.663 1.530 0.026 0.017 0.173 O1 C1 #10 C11 6 1 1 0 108.387 0.254 0.019 0.005 0.417 C11 C1 #10 O1 1 1 6 0 108.387 0.254 0.017 0.002 0.173 O1 C1 #10 H1 6 1 5 0 109.520 0.943 0.019 0.019 0.436 H1 C1 #10 O1 5 1 6 0 109.520 0.943 0.005 0.000 0.013 C2 C1 #10 C11 1 1 1 0 110.707 1.099 0.026 0.015 0.206 C11 C1 #10 C2 1 1 1 0 110.707 1.099 0.017 0.009 0.206 C2 C1 #10 H1 1 1 5 0 109.362 -1.187 0.026 -0.018 0.227 H1 C1 #10 C2 5 1 1 0 109.362 -1.187 0.005 -0.001 0.070 C11 C1 #10 H1 1 1 5 0 109.181 -1.368 0.017 -0.013 0.227 H1 C1 #10 C11 5 1 1 0 109.181 -1.368 0.005 -0.001 0.070 O21 C2 #11 C1 6 1 1 0 111.013 2.880 0.011 0.033 0.417 C1 C2 #11 O21 1 1 6 0 111.013 2.880 0.026 0.033 0.173 O21 C2 #11 C3 6 1 1 0 109.388 1.255 0.011 0.014 0.417 C3 C2 #11 O21 1 1 6 0 109.388 1.255 0.023 0.013 0.173 O21 C2 #11 H2 6 1 5 0 107.116 -1.461 0.011 -0.017 0.436 H2 C2 #11 O21 5 1 6 0 107.116 -1.461 0.004 0.000 0.013 C1 C2 #11 C3 1 1 1 0 109.463 -0.145 0.026 -0.002 0.206 C3 C2 #11 C1 1 1 1 0 109.463 -0.145 0.023 -0.002 0.206 C1 C2 #11 H2 1 1 5 0 110.503 -0.046 0.026 -0.001 0.227 H2 C2 #11 C1 5 1 1 0 110.503 -0.046 0.004 0.000 0.070 C3 C2 #11 H2 1 1 5 0 109.314 -1.235 0.023 -0.016 0.227 H2 C2 #11 C3 5 1 1 0 109.314 -1.235 0.004 -0.001 0.070 O31 C3 #12 C2 6 1 1 0 108.933 0.800 0.019 0.016 0.417 C2 C3 #12 O31 1 1 6 0 108.933 0.800 0.023 0.008 0.173 O31 C3 #12 C4 6 1 1 0 110.031 1.898 0.019 0.038 0.417 C4 C3 #12 O31 1 1 6 0 110.031 1.898 0.029 0.024 0.173 O31 C3 #12 H3 6 1 5 0 106.214 -2.363 0.019 -0.050 0.436 H3 C3 #12 O31 5 1 6 0 106.214 -2.363 0.005 0.000 0.013 C2 C3 #12 C4 1 1 1 0 110.500 0.892 0.023 0.011 0.206 C4 C3 #12 C2 1 1 1 0 110.500 0.892 0.029 0.014 0.206 C2 C3 #12 H3 1 1 5 0 109.707 -0.842 0.023 -0.011 0.227 H3 C3 #12 C2 5 1 1 0 109.707 -0.842 0.005 -0.001 0.070 C4 C3 #12 H3 1 1 5 0 111.342 0.793 0.029 0.013 0.227 H3 C3 #12 C4 5 1 1 0 111.342 0.793 0.005 0.001 0.070 N1 C4 #13 C3 8 1 1 0 108.586 0.296 0.034 0.007 0.282 C3 C4 #13 N1 1 1 8 0 108.586 0.296 0.029 0.003 0.136 N1 C4 #13 C5 8 1 1 0 114.497 6.207 0.034 0.148 0.282 C5 C4 #13 N1 1 1 8 0 114.497 6.207 0.042 0.088 0.136 N1 C4 #13 H4 8 1 5 0 107.298 -2.999 0.034 -0.091 0.358 H4 C4 #13 N1 5 1 8 0 107.298 -2.999 0.005 -0.001 0.027 C3 C4 #13 C5 1 1 1 0 109.320 -0.288 0.029 -0.004 0.206 C5 C4 #13 C3 1 1 1 0 109.320 -0.288 0.042 -0.006 0.206 C3 C4 #13 H4 1 1 5 0 108.037 -2.512 0.029 -0.042 0.227 H4 C4 #13 C3 5 1 1 0 108.037 -2.512 0.005 -0.002 0.070 C5 C4 #13 H4 1 1 5 0 108.909 -1.640 0.042 -0.039 0.227 H4 C4 #13 C5 5 1 1 0 108.909 -1.640 0.005 -0.001 0.070 O51 C5 #14 O1 6 1 6 0 109.951 -1.417 0.001 -0.001 0.320 O1 C5 #14 O51 6 1 6 0 109.951 -1.417 0.004 -0.004 0.320 O51 C5 #14 C4 6 1 1 0 110.341 2.208 0.001 0.002 0.417 C4 C5 #14 O51 1 1 6 0 110.341 2.208 0.042 0.040 0.173 O51 C5 #14 H5 6 1 5 0 107.863 -0.714 0.001 -0.001 0.436 H5 C5 #14 O51 5 1 6 0 107.863 -0.714 0.003 0.000 0.013 O1 C5 #14 C4 6 1 1 0 111.526 3.393 0.004 0.013 0.417 C4 C5 #14 O1 1 1 6 0 111.526 3.393 0.042 0.061 0.173 O1 C5 #14 H5 6 1 5 0 107.979 -0.598 0.004 -0.002 0.436 H5 C5 #14 O1 5 1 6 0 107.979 -0.598 0.003 0.000 0.013 C4 C5 #14 H5 1 1 5 0 109.076 -1.473 0.042 -0.035 0.227 H5 C5 #14 C4 5 1 1 0 109.076 -1.473 0.003 -0.001 0.070 S1 C11 #15 C1 18 1 1 0 110.061 0.746 0.013 0.012 0.500 C1 C11 #15 S1 1 1 18 0 110.061 0.746 0.017 0.009 0.300 S1 C11 #15 H112 18 1 5 0 105.711 -1.144 0.013 -0.008 0.218 H112 C11 #15 S1 5 1 18 0 105.711 -1.144 0.001 0.000 0.121 S1 C11 #15 H111 18 1 5 0 107.124 0.269 0.013 0.002 0.218 H111 C11 #15 S1 5 1 18 0 107.124 0.269 0.002 0.000 0.121 C1 C11 #15 H112 1 1 5 0 112.042 1.493 0.017 0.014 0.227 H112 C11 #15 C1 5 1 1 0 112.042 1.493 0.001 0.000 0.070 C1 C11 #15 H111 1 1 5 0 111.738 1.189 0.017 0.011 0.227 H111 C11 #15 C1 5 1 1 0 111.738 1.189 0.002 0.000 0.070 H112 C11 #15 H111 5 1 5 0 109.876 1.040 0.001 0.000 0.115 H111 C11 #15 H112 5 1 5 0 109.876 1.040 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3806 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 H11 H12 #17 1 8 23 23 -61.623 0.000 0.000 C4 N1 H12 H11 #16 1 8 23 23 62.701 0.000 0.000 H11 N1 H12 C4 #13 23 8 23 1 -60.197 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C11 #15 C1 #10 O1 18 1 1 6 0 80.607 0.079 0.000 0.000 0.300 S1 C11 #15 C1 #10 C2 18 1 1 1 0 -159.080 0.081 0.000 0.000 0.300 S1 C11 #15 C1 #10 H1 18 1 1 5 0 -38.631 0.084 0.000 0.000 0.300 O51 C5 #14 O1 #3 C1 6 1 6 1 0 63.807 -0.399 0.229 -0.710 0.722 O51 C5 #14 C4 #13 N1 6 1 1 8 0 53.092 0.010 0.000 0.000 0.300 O51 C5 #14 C4 #13 C3 6 1 1 1 0 -68.975 1.089 -0.688 1.757 0.477 O51 C5 #14 C4 #13 H4 6 1 1 5 0 173.191 0.022 -0.654 1.072 0.279 O1 C1 #10 C2 #11 O21 6 1 1 6 0 -178.760 0.002 0.408 1.397 0.961 O1 C1 #10 C2 #11 C3 6 1 1 1 0 -57.902 0.736 -0.688 1.757 0.477 O1 C1 #10 C2 #11 H2 6 1 1 5 0 62.540 0.367 -0.654 1.072 0.279 O1 C1 #10 C11 #15 H112 6 1 1 5 0 -162.079 0.143 -0.654 1.072 0.279 O1 C1 #10 C11 #15 H111 6 1 1 5 0 -38.279 -0.091 -0.654 1.072 0.279 O1 C5 #14 O51 #2 H51 6 1 6 21 0 67.501 -1.886 1.488 -3.401 -0.320 O1 C5 #14 C4 #13 N1 6 1 1 8 0 175.599 0.004 0.000 0.000 0.300 O1 C5 #14 C4 #13 C3 6 1 1 1 0 53.532 0.601 -0.688 1.757 0.477 O1 C5 #14 C4 #13 H4 6 1 1 5 0 -64.302 0.405 -0.654 1.072 0.279 O11 S1 #1 O12 #5 H120 32 18 6 33 0 -8.338 1.798 1.616 0.425 0.191 O11 S1 #1 C11 #15 C1 32 18 1 1 0 67.865 0.004 0.000 0.000 0.100 O11 S1 #1 C11 #15 H112 32 18 1 5 0 -53.317 0.388 0.000 0.585 0.388 O11 S1 #1 C11 #15 H111 32 18 1 5 0 -170.460 0.040 0.000 0.585 0.388 O12 S1 #1 C11 #15 C1 6 18 1 1 0 177.167 0.001 0.000 0.000 0.100 O12 S1 #1 C11 #15 H112 6 18 1 5 0 55.985 0.001 0.000 0.000 0.099 O12 S1 #1 C11 #15 H111 6 18 1 5 0 -61.158 0.000 0.000 0.000 0.099 O13 S1 #1 O12 #5 H120 32 18 6 33 0 123.515 0.847 1.616 0.425 0.191 O13 S1 #1 C11 #15 C1 32 18 1 1 0 -70.535 0.007 0.000 0.000 0.100 O13 S1 #1 C11 #15 H112 32 18 1 5 0 168.283 0.060 0.000 0.585 0.388 O13 S1 #1 C11 #15 H111 32 18 1 5 0 51.139 0.375 0.000 0.585 0.388 O21 C2 #11 C1 #10 C11 6 1 1 1 0 61.692 0.856 -0.688 1.757 0.477 O21 C2 #11 C1 #10 H1 6 1 1 5 0 -58.650 0.285 -0.654 1.072 0.279 O21 C2 #11 C3 #12 O31 6 1 1 6 0 -61.346 1.379 0.408 1.397 0.961 O21 C2 #11 C3 #12 C4 6 1 1 1 0 177.666 0.004 -0.688 1.757 0.477 O21 C2 #11 C3 #12 H3 6 1 1 5 0 54.530 0.200 -0.654 1.072 0.279 O31 C3 #12 C2 #11 C1 6 1 1 1 0 176.814 0.008 -0.688 1.757 0.477 O31 C3 #12 C2 #11 H2 6 1 1 5 0 55.650 0.223 -0.654 1.072 0.279 O31 C3 #12 C4 #13 N1 6 1 1 8 0 61.122 0.000 0.000 0.000 0.300 O31 C3 #12 C4 #13 C5 6 1 1 1 0 -173.324 0.036 -0.688 1.757 0.477 O31 C3 #12 C4 #13 H4 6 1 1 5 0 -54.944 0.208 -0.654 1.072 0.279 N1 C4 #13 C3 #12 C2 8 1 1 1 0 -178.546 0.001 -1.420 -0.092 1.101 N1 C4 #13 C3 #12 H3 8 1 1 5 0 -56.364 -1.431 -0.744 -1.235 0.337 N1 C4 #13 C5 #14 H5 8 1 1 5 0 -65.225 -1.540 -0.744 -1.235 0.337 C1 O1 #3 C5 #14 C4 1 6 1 1 0 -58.924 0.038 -0.681 0.755 0.755 C1 O1 #3 C5 #14 H5 1 6 1 5 0 -178.750 0.001 0.571 0.319 0.570 C1 C2 #11 O21 #7 H21 1 1 6 21 0 164.963 0.053 0.000 0.270 0.237 C1 C2 #11 C3 #12 C4 1 1 1 1 0 55.827 0.551 0.103 0.681 0.332 C1 C2 #11 C3 #12 H3 1 1 1 5 0 -67.310 -0.084 0.639 -0.630 0.264 C2 C1 #10 O1 #3 C5 1 1 6 1 0 60.784 0.069 -0.681 0.755 0.755 C2 C1 #10 C11 #15 H112 1 1 1 5 0 -41.766 0.334 0.639 -0.630 0.264 C2 C1 #10 C11 #15 H111 1 1 1 5 0 82.034 -0.176 0.639 -0.630 0.264 C2 C3 #12 O31 #8 H31 1 1 6 21 0 -163.995 0.060 0.000 0.270 0.237 C2 C3 #12 C4 #13 C5 1 1 1 1 0 -52.992 0.528 0.103 0.681 0.332 C2 C3 #12 C4 #13 H4 1 1 1 5 0 65.388 -0.063 0.639 -0.630 0.264 C3 C2 #11 O21 #7 H21 1 1 6 21 0 44.061 0.170 0.000 0.270 0.237 C3 C2 #11 C1 #10 C11 1 1 1 1 0 -177.450 0.003 0.103 0.681 0.332 C3 C2 #11 C1 #10 H1 1 1 1 5 0 62.208 -0.024 0.639 -0.630 0.264 C3 C4 #13 N1 #9 H11 1 1 8 23 0 71.059 0.028 -0.428 0.323 0.280 C3 C4 #13 N1 #9 H12 1 1 8 23 0 -177.187 0.002 -0.428 0.323 0.280 C3 C4 #13 C5 #14 H5 1 1 1 5 0 172.708 0.002 0.639 -0.630 0.264 C4 C3 #12 O31 #8 H31 1 1 6 21 0 -42.720 0.170 0.000 0.270 0.237 C4 C3 #12 C2 #11 H2 1 1 1 5 0 -65.337 -0.062 0.639 -0.630 0.264 C4 C5 #14 O51 #2 H51 1 1 6 21 0 -169.072 0.029 0.000 0.270 0.237 C5 O1 #3 C1 #10 C11 1 6 1 1 0 -178.255 0.002 -0.681 0.755 0.755 C5 O1 #3 C1 #10 H1 1 6 1 5 0 -59.230 0.667 0.571 0.319 0.570 C5 C4 #13 N1 #9 H11 1 1 8 23 0 -51.407 -0.136 -0.428 0.323 0.280 C5 C4 #13 N1 #9 H12 1 1 8 23 0 60.346 -0.076 -0.428 0.323 0.280 C5 C4 #13 C3 #12 H3 1 1 1 5 0 69.189 -0.102 0.639 -0.630 0.264 C11 S1 #1 O12 #5 H120 1 18 6 33 0 -121.617 -0.732 -0.520 -0.471 -0.267 C11 C1 #10 C2 #11 H2 1 1 1 5 0 -57.009 0.052 0.639 -0.630 0.264 H11 N1 #9 C4 #13 H4 23 8 1 5 0 -172.399 0.006 -0.152 -0.440 0.357 H12 N1 #9 C4 #13 H4 23 8 1 5 0 -60.645 -0.447 -0.152 -0.440 0.357 H112 C11 #15 C1 #10 H1 5 1 1 5 0 78.683 -1.093 0.284 -1.386 0.314 H111 C11 #15 C1 #10 H1 5 1 1 5 0 -157.517 -0.095 0.284 -1.386 0.314 H1 C1 #10 C2 #11 H2 5 1 1 5 0 -177.350 -0.001 0.284 -1.386 0.314 H4 C4 #13 C3 #12 H3 5 1 1 5 0 -172.431 -0.011 0.284 -1.386 0.314 H4 C4 #13 C5 #14 H5 5 1 1 5 0 54.873 -0.698 0.284 -1.386 0.314 H2 C2 #11 O21 #7 H21 5 1 6 21 0 -74.314 0.169 0.596 -0.276 0.346 H2 C2 #11 C3 #12 H3 5 1 1 5 0 171.526 -0.013 0.284 -1.386 0.314 H3 C3 #12 O31 #8 H31 5 1 6 21 0 77.906 0.167 0.596 -0.276 0.346 H5 C5 #14 O51 #2 H51 5 1 6 21 0 -50.014 0.351 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 4.6323 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -13.002 14.757 41.378 -26.622 -28.471 0.713 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O51 #2 S1 #1 4.582 -0.067 0.012 -0.079 -67.206 3.807 0.133 O1 #3 S1 #1 3.261 0.162 0.892 -0.730 -58.070 3.807 0.133 O11 #4 O1 #3 4.045 -0.053 0.016 -0.070 29.518 3.590 0.076 O13 #6 O1 #3 3.142 0.033 0.395 -0.362 37.864 3.590 0.076 O21 #7 S1 #1 4.382 -0.084 0.021 -0.106 -70.233 3.807 0.133 O21 #7 O1 #3 3.690 -0.072 0.048 -0.120 25.355 3.558 0.076 O31 #8 O21 #7 2.831 0.496 1.168 -0.672 39.966 3.558 0.076 N1 #9 O51 #2 2.916 0.865 1.665 -0.800 56.525 3.827 0.069 N1 #9 O1 #3 3.789 -0.069 0.078 -0.147 35.966 3.827 0.069 N1 #9 O31 #8 2.869 1.077 1.964 -0.888 57.435 3.827 0.069 C1 #10 O51 #2 2.858 0.920 1.739 -0.819 -16.308 3.771 0.068 C1 #10 O11 #4 3.208 0.127 0.539 -0.412 -13.914 3.795 0.069 C1 #10 O12 #5 3.947 -0.063 0.038 -0.101 -11.929 3.771 0.068 C1 #10 O13 #6 3.248 0.086 0.466 -0.380 -13.744 3.795 0.069 C1 #10 O31 #8 3.763 -0.068 0.070 -0.138 -12.436 3.771 0.068 C1 #10 N1 #9 4.266 -0.060 0.029 -0.089 -21.327 3.984 0.070 C2 #11 S1 #1 4.068 -0.131 0.098 -0.229 23.345 3.968 0.135 C2 #11 O51 #2 3.532 -0.053 0.155 -0.208 -17.649 3.771 0.068 C2 #11 N1 #9 3.815 -0.064 0.121 -0.185 -17.860 3.984 0.070 C3 #12 O51 #2 3.000 0.444 1.043 -0.599 -15.548 3.771 0.068 C3 #12 O1 #3 2.869 0.874 1.672 -0.799 -13.380 3.771 0.068 C4 #13 O21 #7 3.774 -0.068 0.067 -0.135 -11.959 3.771 0.068 C4 #13 C1 #10 2.913 1.260 2.213 -0.954 6.354 3.938 0.068 C5 #14 S1 #1 4.490 -0.093 0.027 -0.120 56.469 3.968 0.135 C5 #14 O13 #6 4.276 -0.048 0.015 -0.063 -27.941 3.795 0.069 C5 #14 O21 #7 4.198 -0.050 0.017 -0.067 -29.765 3.771 0.068 C5 #14 O31 #8 3.788 -0.068 0.064 -0.132 -24.712 3.771 0.068 C5 #14 C2 #11 2.891 1.384 2.384 -1.001 13.278 3.938 0.068 C11 #15 O51 #2 4.210 -0.050 0.016 -0.066 -5.576 3.771 0.068 C11 #15 O21 #7 2.949 0.585 1.254 -0.669 -5.941 3.771 0.068 C11 #15 C3 #12 3.861 -0.067 0.087 -0.154 1.876 3.938 0.068 C11 #15 C4 #13 4.308 -0.054 0.021 -0.075 2.164 3.938 0.068 C11 #15 C5 #14 3.711 -0.056 0.143 -0.200 3.901 3.938 0.068 H11 #16 O51 #2 2.490 -0.019 0.017 -0.036 -32.008 2.469 0.019 H11 #16 C3 #12 2.707 0.106 0.334 -0.228 9.106 3.276 0.033 H11 #16 C5 #14 2.667 0.143 0.395 -0.252 18.483 3.276 0.033 H12 #17 C3 #12 3.343 -0.032 0.025 -0.058 7.399 3.276 0.033 H12 #17 C5 #14 2.757 0.068 0.272 -0.203 17.889 3.276 0.033 H112 #18 O1 #3 3.350 -0.035 0.032 -0.067 0.000 3.325 0.035 H112 #18 O11 #4 2.808 0.090 0.314 -0.225 0.000 3.368 0.034 H112 #18 O12 #5 2.660 0.209 0.509 -0.300 0.000 3.325 0.035 H112 #18 O13 #6 3.529 -0.032 0.019 -0.051 0.000 3.368 0.034 H112 #18 O21 #7 2.536 0.438 0.846 -0.408 0.000 3.325 0.035 H112 #18 C2 #11 2.656 0.537 0.937 -0.401 0.000 3.599 0.028 H111 #19 O1 #3 2.529 0.455 0.871 -0.416 0.000 3.325 0.035 H111 #19 O11 #4 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034 H111 #19 O12 #5 2.730 0.129 0.383 -0.254 0.000 3.325 0.035 H111 #19 O13 #6 2.831 0.073 0.286 -0.213 0.000 3.368 0.034 H111 #19 O21 #7 3.605 -0.029 0.012 -0.042 0.000 3.325 0.035 H111 #19 C2 #11 2.967 0.094 0.291 -0.197 0.000 3.599 0.028 H1 #20 S1 #1 2.722 0.888 1.604 -0.716 0.000 3.643 0.054 H1 #20 O51 #2 2.525 0.464 0.883 -0.419 0.000 3.325 0.035 H1 #20 O11 #4 2.726 0.167 0.439 -0.272 0.000 3.368 0.034 H1 #20 O13 #6 3.319 -0.034 0.041 -0.076 0.000 3.368 0.034 H1 #20 O21 #7 2.688 0.174 0.455 -0.281 0.000 3.325 0.035 H1 #20 C3 #12 2.750 0.339 0.660 -0.321 0.000 3.599 0.028 H1 #20 C4 #13 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028 H1 #20 C5 #14 2.658 0.533 0.933 -0.399 0.000 3.599 0.028 H1 #20 H112 #18 2.639 0.001 0.094 -0.093 0.000 2.970 0.022 H1 #20 H111 #19 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022 H4 #21 O51 #2 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035 H4 #21 O1 #3 2.743 0.116 0.362 -0.246 0.000 3.325 0.035 H4 #21 O31 #8 2.628 0.256 0.581 -0.325 0.000 3.325 0.035 H4 #21 C1 #10 3.326 -0.018 0.075 -0.094 0.000 3.599 0.028 H4 #21 C2 #11 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H4 #21 H11 #16 2.925 -0.020 0.012 -0.031 0.000 2.792 0.021 H4 #21 H12 #17 2.369 0.035 0.158 -0.123 0.000 2.792 0.021 H2 #22 O1 #3 2.716 0.143 0.406 -0.263 0.000 3.325 0.035 H2 #22 O31 #8 2.627 0.257 0.583 -0.325 0.000 3.325 0.035 H2 #22 C4 #13 2.796 0.267 0.555 -0.288 0.000 3.599 0.028 H2 #22 C5 #14 3.297 -0.015 0.084 -0.099 0.000 3.599 0.028 H2 #22 C11 #15 2.745 0.348 0.673 -0.325 0.000 3.599 0.028 H2 #22 H112 #18 2.874 -0.021 0.033 -0.053 0.000 2.970 0.022 H2 #22 H111 #19 2.792 -0.018 0.047 -0.065 0.000 2.970 0.022 H2 #22 H1 #20 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H2 #22 H4 #21 2.605 0.008 0.109 -0.101 0.000 2.970 0.022 H3 #23 O51 #2 2.779 0.086 0.313 -0.226 0.000 3.325 0.035 H3 #23 O1 #3 3.323 -0.035 0.036 -0.071 0.000 3.325 0.035 H3 #23 O21 #7 2.629 0.255 0.579 -0.324 0.000 3.325 0.035 H3 #23 N1 #9 2.691 0.570 0.981 -0.411 0.000 3.667 0.028 H3 #23 C1 #10 2.798 0.264 0.552 -0.287 0.000 3.599 0.028 H3 #23 C5 #14 2.850 0.198 0.453 -0.255 0.000 3.599 0.028 H3 #23 H11 #16 2.522 -0.007 0.075 -0.082 0.000 2.792 0.021 H3 #23 H1 #20 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H3 #23 H4 #21 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H3 #23 H2 #22 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H5 #24 N1 #9 2.845 0.270 0.557 -0.288 0.000 3.667 0.028 H5 #24 C1 #10 3.323 -0.018 0.076 -0.094 0.000 3.599 0.028 H5 #24 C2 #11 3.858 -0.024 0.011 -0.036 0.000 3.599 0.028 H5 #24 C3 #12 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H5 #24 H12 #17 2.636 -0.018 0.044 -0.061 0.000 2.792 0.021 H5 #24 H4 #21 2.457 0.067 0.215 -0.148 0.000 2.970 0.022 H21 #25 O31 #8 2.301 -0.014 0.046 -0.060 -38.416 2.469 0.019 H21 #25 C1 #10 3.248 -0.033 0.037 -0.070 8.457 3.276 0.033 H21 #25 C3 #12 2.411 0.654 1.134 -0.480 11.333 3.276 0.033 H21 #25 H2 #22 2.341 0.048 0.181 -0.133 0.000 2.792 0.021 H21 #25 H3 #23 2.651 -0.019 0.041 -0.059 0.000 2.792 0.021 H31 #26 N1 #9 2.313 0.010 0.093 -0.083 -55.658 2.657 0.017 H31 #26 C2 #11 3.221 -0.033 0.041 -0.074 8.528 3.276 0.033 H31 #26 C4 #13 2.413 0.647 1.125 -0.478 10.919 3.276 0.033 H31 #26 H4 #21 2.635 -0.018 0.044 -0.062 0.000 2.792 0.021 H31 #26 H3 #23 2.351 0.043 0.172 -0.129 0.000 2.792 0.021 H51 #27 O1 #3 2.521 -0.018 0.014 -0.033 -21.698 2.469 0.019 H51 #27 C1 #10 3.232 -0.033 0.039 -0.072 11.332 3.276 0.033 H51 #27 C4 #13 3.250 -0.033 0.037 -0.070 8.150 3.276 0.033 H51 #27 H1 #20 2.873 -0.020 0.015 -0.035 0.000 2.792 0.021 H51 #27 H5 #24 2.177 0.190 0.403 -0.212 0.000 2.792 0.021 H120 #28 O11 #4 2.345 -0.015 0.041 -0.056 -33.802 2.494 0.019 H120 #28 C11 #15 3.223 -0.033 0.041 -0.074 4.002 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2ALPHA-BROMO-1BETA,7BETA-EPOXY-TRACHELANTHAMIDINE 981051411 New Structure Name/Conformational Index: DULTIN RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 5 SUBRING 1 has 2 PI electrons PI PAIR ON SP2-N 5 SUBRING 3 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR C1 #2 CR4R C2 #3 CR C3 #4 CR N1 #5 NR C5 #6 CR C6 #7 CR C7 #8 CR4R C8 #9 CR4R C9 #10 CR O1 #11 OR O2 #12 OR H2 #13 HC H3 #14 HC H31 #15 HC H5 #16 HC H51 #17 HC H6 #18 HC H61 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H91 #23 HC H21 #24 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 C1 #2 20 C2 #3 1 C3 #4 1 N1 #5 8 C5 #6 1 C6 #7 1 C7 #8 20 C8 #9 20 C9 #10 1 O1 #11 6 O2 #12 6 H2 #13 5 H3 #14 5 H31 #15 5 H5 #16 5 H51 #17 5 H6 #18 5 H61 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H91 #23 5 H21 #24 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N1 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 O1 #11 0.000 O2 #12 0.000 H2 #13 0.000 H3 #14 0.000 H31 #15 0.000 H5 #16 0.000 H51 #17 0.000 H6 #18 0.000 H61 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H91 #23 0.000 H21 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.230 C1 #2 0.258 C2 #3 0.230 C3 #4 0.270 N1 #5 -0.750 C5 #6 0.270 C6 #7 0.000 C7 #8 0.258 C8 #9 0.210 C9 #10 0.280 O1 #11 -0.516 O2 #12 -0.680 H2 #13 0.000 H3 #14 0.000 H31 #15 0.000 H5 #16 0.000 H51 #17 0.000 H6 #18 0.000 H61 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H91 #23 0.000 H21 #24 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 79.77419 Bond Stretching 2.43167 Angle Bending 7.73219 Out-of-Plane Bending 0.00000 Stretch-Bend 0.22040 Bond Torsion Rotatable Bonds 0.62103 Ring Bonds 10.04272 Total Torsion 10.66375 Nonbonded vdW Repulsion 39.81304 vdW Attraction -26.15738 Net vdW 13.65566 Electrostatic 45.07052 RMS gradient = 2.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C2 #3 13 1 0 1.958 1.949 0.009 0.014 2.529 C1 #2 C2 #3 20 1 0 1.520 1.504 0.016 0.080 4.650 C1 #2 C8 #9 20 20 0 1.530 1.526 0.004 0.003 3.663 C1 #2 C9 #10 20 1 0 1.524 1.504 0.020 0.128 4.650 C1 #2 O1 #11 20 6 0 1.477 1.433 0.044 0.705 5.623 C2 #3 C3 #4 1 1 0 1.524 1.508 0.016 0.072 4.258 C2 #3 H2 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #4 N1 #5 1 8 0 1.482 1.451 0.031 0.321 5.084 C3 #4 H3 #14 1 5 0 1.098 1.093 0.005 0.007 4.766 C3 #4 H31 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 N1 #5 C5 #6 8 1 0 1.469 1.451 0.018 0.117 5.084 N1 #5 C8 #9 8 20 0 1.490 1.456 0.034 0.404 5.107 C5 #6 C6 #7 1 1 0 1.525 1.508 0.017 0.087 4.258 C5 #6 H5 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #6 H51 #17 1 5 0 1.097 1.093 0.004 0.007 4.766 C6 #7 C7 #8 1 20 0 1.515 1.504 0.011 0.040 4.650 C6 #7 H6 #18 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #7 H61 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #8 C8 #9 20 20 0 1.530 1.526 0.004 0.004 3.663 C7 #8 O1 #11 20 6 0 1.464 1.433 0.031 0.359 5.623 C7 #8 H7 #20 20 5 0 1.094 1.093 0.001 0.000 4.852 C8 #9 H8 #21 20 5 0 1.092 1.093 -0.001 0.001 4.852 C9 #10 O2 #12 1 6 0 1.431 1.418 0.013 0.059 5.047 C9 #10 H9 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #10 H91 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 O2 #12 H21 #24 6 21 0 0.977 0.972 0.005 0.015 7.794 TOTAL BOND STRAIN ENERGY = 2.4317 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #2 C8 1 20 20 0 104.594 113.313 -8.719 0.887 0.502 C2 C1 #2 C9 1 20 1 0 117.306 113.131 4.175 0.350 0.943 C2 C1 #2 O1 1 20 6 0 111.673 110.677 0.996 0.027 1.231 C8 C1 #2 C9 20 20 1 0 119.796 113.313 6.483 0.442 0.502 C8 C1 #2 O1 20 20 6 4 90.774 93.413 -2.639 0.223 1.433 C9 C1 #2 O1 1 20 6 0 109.656 110.677 -1.021 0.028 1.231 BR1 C2 #3 C1 13 1 20 0 112.421 106.534 5.887 0.790 1.084 BR1 C2 #3 C3 13 1 1 0 109.436 106.820 2.616 0.159 1.078 BR1 C2 #3 H2 13 1 5 0 106.073 106.049 0.024 0.000 0.613 C1 C2 #3 C3 20 1 1 0 103.560 108.659 -5.099 0.603 1.021 C1 C2 #3 H2 20 1 5 0 112.924 111.000 1.924 0.057 0.706 C3 C2 #3 H2 1 1 5 0 112.527 110.549 1.978 0.054 0.636 C2 C3 #4 N1 1 1 8 0 106.211 108.290 -2.079 0.075 0.777 C2 C3 #4 H3 1 1 5 0 108.412 110.549 -2.137 0.065 0.636 C2 C3 #4 H31 1 1 5 0 113.492 110.549 2.943 0.118 0.636 N1 C3 #4 H3 8 1 5 0 111.746 110.297 1.449 0.030 0.653 N1 C3 #4 H31 8 1 5 0 110.278 110.297 -0.019 0.000 0.653 H3 C3 #4 H31 5 1 5 0 106.774 108.836 -2.062 0.049 0.516 C3 N1 #5 C5 1 8 1 0 111.795 107.018 4.777 0.527 1.090 C3 N1 #5 C8 1 8 20 0 106.838 105.873 0.965 0.025 1.221 C5 N1 #5 C8 1 8 20 0 103.807 105.873 -2.066 0.116 1.221 N1 C5 #6 C6 8 1 1 0 106.591 108.290 -1.699 0.050 0.777 N1 C5 #6 H5 8 1 5 0 113.173 110.297 2.876 0.116 0.653 N1 C5 #6 H51 8 1 5 0 108.237 110.297 -2.060 0.062 0.653 C6 C5 #6 H5 1 1 5 0 112.519 110.549 1.970 0.053 0.636 C6 C5 #6 H51 1 1 5 0 109.399 110.549 -1.150 0.019 0.636 H5 C5 #6 H51 5 1 5 0 106.828 108.836 -2.008 0.046 0.516 C5 C6 #7 C7 1 1 20 0 104.007 108.659 -4.652 0.500 1.021 C5 C6 #7 H6 1 1 5 0 111.435 110.549 0.886 0.011 0.636 C5 C6 #7 H61 1 1 5 0 110.555 110.549 0.006 0.000 0.636 C7 C6 #7 H6 20 1 5 0 111.423 111.000 0.423 0.003 0.706 C7 C6 #7 H61 20 1 5 0 111.473 111.000 0.473 0.003 0.706 H6 C6 #7 H61 5 1 5 0 107.968 108.836 -0.868 0.009 0.516 C6 C7 #8 C8 1 20 20 0 106.631 113.313 -6.682 0.514 0.502 C6 C7 #8 O1 1 20 6 0 112.285 110.677 1.608 0.069 1.231 C6 C7 #8 H7 1 20 5 0 116.502 114.057 2.445 0.054 0.417 C8 C7 #8 O1 20 20 6 4 91.244 93.413 -2.169 0.150 1.433 C8 C7 #8 H7 20 20 5 0 116.308 113.940 2.368 0.068 0.564 O1 C7 #8 H7 6 20 5 0 111.158 111.352 -0.194 0.001 0.818 C1 C8 #9 N1 20 20 8 0 107.830 105.606 2.224 0.127 1.185 C1 C8 #9 C7 20 20 20 4 86.070 90.294 -4.224 0.463 1.149 C1 C8 #9 H8 20 20 5 0 118.892 113.940 4.952 0.293 0.564 N1 C8 #9 C7 8 20 20 0 105.840 105.606 0.234 0.001 1.185 N1 C8 #9 H8 8 20 5 0 116.589 114.011 2.578 0.104 0.728 C7 C8 #9 H8 20 20 5 0 117.177 113.940 3.237 0.127 0.564 C1 C9 #10 O2 20 1 6 0 110.357 108.202 2.155 0.130 1.293 C1 C9 #10 H9 20 1 5 0 111.074 111.000 0.074 0.000 0.706 C1 C9 #10 H91 20 1 5 0 111.973 111.000 0.973 0.015 0.706 O2 C9 #10 H9 6 1 5 0 107.370 108.577 -1.207 0.025 0.781 O2 C9 #10 H91 6 1 5 0 107.322 108.577 -1.255 0.027 0.781 H9 C9 #10 H91 5 1 5 0 108.562 108.836 -0.274 0.001 0.516 C1 O1 #11 C7 20 6 20 4 90.498 89.100 1.398 0.057 1.339 C9 O2 #12 H21 1 6 21 0 105.585 106.503 -0.918 0.015 0.793 TOTAL ANGLE STRAIN ENERGY = 7.7322 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #2 C8 1 20 20 0 104.594 -8.719 0.016 -0.061 0.179 C8 C1 #2 C2 20 20 1 0 104.594 -8.719 0.004 0.000 0.004 C2 C1 #2 C9 1 20 1 0 117.306 4.175 0.016 0.049 0.300 C9 C1 #2 C2 1 20 1 0 117.306 4.175 0.020 0.063 0.300 C2 C1 #2 O1 1 20 6 0 111.673 0.996 0.016 0.012 0.300 O1 C1 #2 C2 6 20 1 0 111.673 0.996 0.044 0.033 0.300 C8 C1 #2 C9 20 20 1 0 119.796 6.483 0.004 0.000 0.004 C9 C1 #2 C8 1 20 20 0 119.796 6.483 0.020 0.058 0.179 C8 C1 #2 O1 20 20 6 4 90.774 -2.639 0.004 -0.010 0.396 O1 C1 #2 C8 6 20 20 4 90.774 -2.639 0.044 -0.238 0.823 C9 C1 #2 O1 1 20 6 0 109.656 -1.021 0.020 -0.015 0.300 O1 C1 #2 C9 6 20 1 0 109.656 -1.021 0.044 -0.034 0.300 BR1 C2 #3 C1 13 1 20 0 112.421 5.887 0.009 0.066 0.500 C1 C2 #3 BR1 20 1 13 0 112.421 5.887 0.016 0.069 0.300 BR1 C2 #3 C3 13 1 1 0 109.436 2.616 0.009 0.029 0.500 C3 C2 #3 BR1 1 1 13 0 109.436 2.616 0.016 0.031 0.300 BR1 C2 #3 H2 13 1 5 0 106.073 0.024 0.009 0.000 0.350 H2 C2 #3 BR1 5 1 13 0 106.073 0.024 0.001 0.000 0.050 C1 C2 #3 C3 20 1 1 0 103.560 -5.099 0.016 -0.060 0.300 C3 C2 #3 C1 1 1 20 0 103.560 -5.099 0.016 -0.060 0.300 C1 C2 #3 H2 20 1 5 0 112.924 1.924 0.016 0.025 0.327 H2 C2 #3 C1 5 1 20 0 112.924 1.924 0.001 0.000 0.069 C3 C2 #3 H2 1 1 5 0 112.527 1.978 0.016 0.018 0.227 H2 C2 #3 C3 5 1 1 0 112.527 1.978 0.001 0.000 0.070 C2 C3 #4 N1 1 1 8 0 106.211 -2.079 0.016 -0.011 0.136 N1 C3 #4 C2 8 1 1 0 106.211 -2.079 0.031 -0.045 0.282 C2 C3 #4 H3 1 1 5 0 108.412 -2.137 0.016 -0.019 0.227 H3 C3 #4 C2 5 1 1 0 108.412 -2.137 0.005 -0.002 0.070 C2 C3 #4 H31 1 1 5 0 113.492 2.943 0.016 0.026 0.227 H31 C3 #4 C2 5 1 1 0 113.492 2.943 0.002 0.001 0.070 N1 C3 #4 H3 8 1 5 0 111.746 1.449 0.031 0.040 0.358 H3 C3 #4 N1 5 1 8 0 111.746 1.449 0.005 0.000 0.027 N1 C3 #4 H31 8 1 5 0 110.278 -0.019 0.031 -0.001 0.358 H31 C3 #4 N1 5 1 8 0 110.278 -0.019 0.002 0.000 0.027 H3 C3 #4 H31 5 1 5 0 106.774 -2.062 0.005 -0.003 0.115 H31 C3 #4 H3 5 1 5 0 106.774 -2.062 0.002 -0.001 0.115 C3 N1 #5 C5 1 8 1 0 111.795 4.777 0.031 0.114 0.312 C5 N1 #5 C3 1 8 1 0 111.795 4.777 0.018 0.068 0.312 C3 N1 #5 C8 1 8 20 0 106.838 0.965 0.031 0.022 0.300 C8 N1 #5 C3 20 8 1 0 106.838 0.965 0.034 0.025 0.300 C5 N1 #5 C8 1 8 20 0 103.807 -2.066 0.018 -0.028 0.300 C8 N1 #5 C5 20 8 1 0 103.807 -2.066 0.034 -0.053 0.300 N1 C5 #6 C6 8 1 1 0 106.591 -1.699 0.018 -0.022 0.282 C6 C5 #6 N1 1 1 8 0 106.591 -1.699 0.017 -0.010 0.136 N1 C5 #6 H5 8 1 5 0 113.173 2.876 0.018 0.047 0.358 H5 C5 #6 N1 5 1 8 0 113.173 2.876 0.002 0.000 0.027 N1 C5 #6 H51 8 1 5 0 108.237 -2.060 0.018 -0.034 0.358 H51 C5 #6 N1 5 1 8 0 108.237 -2.060 0.004 -0.001 0.027 C6 C5 #6 H5 1 1 5 0 112.519 1.970 0.017 0.019 0.227 H5 C5 #6 C6 5 1 1 0 112.519 1.970 0.002 0.001 0.070 C6 C5 #6 H51 1 1 5 0 109.399 -1.150 0.017 -0.011 0.227 H51 C5 #6 C6 5 1 1 0 109.399 -1.150 0.004 -0.001 0.070 H5 C5 #6 H51 5 1 5 0 106.828 -2.008 0.002 -0.001 0.115 H51 C5 #6 H5 5 1 5 0 106.828 -2.008 0.004 -0.003 0.115 C5 C6 #7 C7 1 1 20 0 104.007 -4.652 0.017 -0.060 0.300 C7 C6 #7 C5 20 1 1 0 104.007 -4.652 0.011 -0.039 0.300 C5 C6 #7 H6 1 1 5 0 111.435 0.886 0.017 0.009 0.227 H6 C6 #7 C5 5 1 1 0 111.435 0.886 0.003 0.000 0.070 C5 C6 #7 H61 1 1 5 0 110.555 0.006 0.017 0.000 0.227 H61 C6 #7 C5 5 1 1 0 110.555 0.006 0.002 0.000 0.070 C7 C6 #7 H6 20 1 5 0 111.423 0.423 0.011 0.004 0.327 H6 C6 #7 C7 5 1 20 0 111.423 0.423 0.003 0.000 0.069 C7 C6 #7 H61 20 1 5 0 111.473 0.473 0.011 0.004 0.327 H61 C6 #7 C7 5 1 20 0 111.473 0.473 0.002 0.000 0.069 H6 C6 #7 H61 5 1 5 0 107.968 -0.868 0.003 -0.001 0.115 H61 C6 #7 H6 5 1 5 0 107.968 -0.868 0.002 0.000 0.115 C6 C7 #8 C8 1 20 20 0 106.631 -6.682 0.011 -0.033 0.179 C8 C7 #8 C6 20 20 1 0 106.631 -6.682 0.004 0.000 0.004 C6 C7 #8 O1 1 20 6 0 112.285 1.608 0.011 0.013 0.300 O1 C7 #8 C6 6 20 1 0 112.285 1.608 0.031 0.037 0.300 C6 C7 #8 H7 1 20 5 0 116.502 2.445 0.011 0.020 0.290 H7 C7 #8 C6 5 20 1 0 116.502 2.445 0.001 0.001 0.098 C8 C7 #8 O1 20 20 6 4 91.244 -2.169 0.004 -0.009 0.396 O1 C7 #8 C8 6 20 20 4 91.244 -2.169 0.031 -0.138 0.823 C8 C7 #8 H7 20 20 5 0 116.308 2.368 0.004 0.002 0.079 H7 C7 #8 C8 5 20 20 0 116.308 2.368 0.001 0.001 0.101 O1 C7 #8 H7 6 20 5 0 111.158 -0.194 0.031 -0.005 0.312 H7 C7 #8 O1 5 20 6 0 111.158 -0.194 0.001 0.000 0.051 C1 C8 #9 N1 20 20 8 0 107.830 2.224 0.004 0.006 0.300 N1 C8 #9 C1 8 20 20 0 107.830 2.224 0.034 0.057 0.300 C1 C8 #9 C7 20 20 20 4 86.070 -4.224 0.004 -0.011 0.283 C7 C8 #9 C1 20 20 20 4 86.070 -4.224 0.004 -0.012 0.283 C1 C8 #9 H8 20 20 5 0 118.892 4.952 0.004 0.004 0.079 H8 C8 #9 C1 5 20 20 0 118.892 4.952 -0.001 -0.002 0.101 N1 C8 #9 C7 8 20 20 0 105.840 0.234 0.034 0.006 0.300 C7 C8 #9 N1 20 20 8 0 105.840 0.234 0.004 0.001 0.300 N1 C8 #9 H8 8 20 5 0 116.589 2.578 0.034 0.050 0.226 H8 C8 #9 N1 5 20 8 0 116.589 2.578 -0.001 -0.001 0.072 C7 C8 #9 H8 20 20 5 0 117.177 3.237 0.004 0.003 0.079 H8 C8 #9 C7 5 20 20 0 117.177 3.237 -0.001 -0.001 0.101 C1 C9 #10 O2 20 1 6 0 110.357 2.155 0.020 0.032 0.300 O2 C9 #10 C1 6 1 20 0 110.357 2.155 0.013 0.021 0.300 C1 C9 #10 H9 20 1 5 0 111.074 0.074 0.020 0.001 0.327 H9 C9 #10 C1 5 1 20 0 111.074 0.074 0.002 0.000 0.069 C1 C9 #10 H91 20 1 5 0 111.973 0.973 0.020 0.016 0.327 H91 C9 #10 C1 5 1 20 0 111.973 0.973 0.001 0.000 0.069 O2 C9 #10 H9 6 1 5 0 107.370 -1.207 0.013 -0.017 0.436 H9 C9 #10 O2 5 1 6 0 107.370 -1.207 0.002 0.000 0.013 O2 C9 #10 H91 6 1 5 0 107.322 -1.255 0.013 -0.018 0.436 H91 C9 #10 O2 5 1 6 0 107.322 -1.255 0.001 0.000 0.013 H9 C9 #10 H91 5 1 5 0 108.562 -0.274 0.002 0.000 0.115 H91 C9 #10 H9 5 1 5 0 108.562 -0.274 0.001 0.000 0.115 C1 O1 #11 C7 20 6 20 4 90.498 1.398 0.044 0.113 0.739 C7 O1 #11 C1 20 6 20 4 90.498 1.398 0.031 0.080 0.739 C9 O2 #12 H21 1 6 21 0 105.585 -0.918 0.013 -0.008 0.256 H21 O2 #12 C9 21 6 1 0 105.585 -0.918 0.005 -0.002 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2204 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N1 C5 C8 #9 1 8 1 20 -61.827 0.000 0.000 C3 N1 C8 C5 #6 1 8 20 1 58.779 0.000 0.000 C5 N1 C8 C3 #4 1 8 20 1 -57.444 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C2 #3 C1 #2 C8 13 1 20 20 0 88.296 0.159 0.000 0.000 0.350 BR1 C2 #3 C1 #2 C9 13 1 20 1 0 -47.125 0.038 0.000 0.000 0.350 BR1 C2 #3 C1 #2 O1 13 1 20 6 0 -174.898 0.006 0.000 0.000 0.350 BR1 C2 #3 C3 #4 N1 13 1 1 8 0 -86.695 0.124 0.000 0.000 0.300 BR1 C2 #3 C3 #4 H3 13 1 1 5 0 153.078 0.126 0.000 0.000 0.300 BR1 C2 #3 C3 #4 H31 13 1 1 5 0 34.632 0.114 0.000 0.000 0.300 C1 C2 #3 C3 #4 N1 20 1 1 8 5 33.383 0.559 0.200 -0.800 1.500 C1 C2 #3 C3 #4 H3 20 1 1 5 0 -86.845 0.125 0.000 0.000 0.300 C1 C2 #3 C3 #4 H31 20 1 1 5 0 154.709 0.113 0.000 0.000 0.300 C1 C8 #9 N1 #5 C3 20 20 8 1 5 4.621 0.293 0.000 0.000 0.297 C1 C8 #9 N1 #5 C5 20 20 8 1 0 122.904 0.348 0.000 0.000 0.350 C1 C8 #9 C7 #8 C6 20 20 20 1 0 -122.578 0.079 -0.063 -0.064 0.140 C1 C8 #9 C7 #8 O1 20 20 20 6 4 -8.853 0.000 0.000 0.000 0.000 C1 C8 #9 C7 #8 H7 20 20 20 5 0 105.570 0.244 -0.057 0.000 0.307 C1 C9 #10 O2 #12 H21 20 1 6 21 0 52.382 0.008 0.000 0.000 0.200 C1 O1 #11 C7 #8 C6 20 6 20 1 0 117.711 0.399 0.000 0.000 0.400 C1 O1 #11 C7 #8 C8 20 6 20 20 4 9.152 0.000 0.000 0.000 0.000 C1 O1 #11 C7 #8 H7 20 6 20 5 0 -109.778 -0.073 0.000 0.000 -0.079 C2 C1 #2 C8 #9 N1 1 20 20 8 5 16.044 0.197 0.000 0.000 0.236 C2 C1 #2 C8 #9 C7 1 20 20 20 0 121.429 0.078 -0.063 -0.064 0.140 C2 C1 #2 C8 #9 H8 1 20 20 5 0 -119.559 0.425 0.067 0.081 0.347 C2 C1 #2 C9 #10 O2 1 20 1 6 0 -167.111 0.038 0.000 0.000 0.350 C2 C1 #2 C9 #10 H9 1 20 1 5 0 -48.149 0.033 0.000 0.000 0.350 C2 C1 #2 C9 #10 H91 1 20 1 5 0 73.407 0.041 0.000 0.000 0.350 C2 C1 #2 O1 #11 C7 1 20 6 20 0 -115.208 0.394 0.000 0.000 0.400 C2 C3 #4 N1 #5 C5 1 1 8 1 0 -136.566 0.535 -0.439 0.786 0.272 C2 C3 #4 N1 #5 C8 1 1 8 20 5 -23.640 0.197 0.000 0.000 0.297 C3 C2 #3 C1 #2 C8 1 1 20 20 5 -29.725 0.178 0.000 0.000 0.350 C3 C2 #3 C1 #2 C9 1 1 20 1 0 -165.147 0.050 0.000 0.000 0.350 C3 C2 #3 C1 #2 O1 1 1 20 6 0 67.081 0.012 0.000 0.000 0.350 C3 N1 #5 C5 #6 C6 1 8 1 1 0 77.753 0.539 -0.439 0.786 0.272 C3 N1 #5 C5 #6 H5 1 8 1 5 0 -46.457 0.197 0.393 -0.385 0.562 C3 N1 #5 C5 #6 H51 1 8 1 5 0 -164.661 0.066 0.393 -0.385 0.562 C3 N1 #5 C8 #9 C7 1 8 20 20 0 -86.320 0.141 0.000 0.000 0.350 C3 N1 #5 C8 #9 H8 1 8 20 5 0 141.386 0.251 0.000 0.000 0.350 N1 C3 #4 C2 #3 H2 8 1 1 5 0 155.647 -0.124 -0.744 -1.235 0.337 N1 C5 #6 C6 #7 C7 8 1 1 20 5 27.293 0.877 0.200 -0.800 1.500 N1 C5 #6 C6 #7 H6 8 1 1 5 0 -92.863 -1.392 -0.744 -1.235 0.337 N1 C5 #6 C6 #7 H61 8 1 1 5 0 147.060 -0.231 -0.744 -1.235 0.337 N1 C8 #9 C1 #2 C9 8 20 20 1 0 150.098 0.099 0.000 0.000 0.200 N1 C8 #9 C1 #2 O1 8 20 20 6 0 -96.611 0.134 0.000 0.000 0.200 N1 C8 #9 C7 #8 C6 8 20 20 1 5 -15.148 0.201 0.000 0.000 0.236 N1 C8 #9 C7 #8 O1 8 20 20 6 0 98.577 0.143 0.000 0.000 0.200 N1 C8 #9 C7 #8 H7 8 20 20 5 0 -147.000 0.298 0.000 0.127 0.450 C5 N1 #5 C3 #4 H3 1 8 1 5 0 -18.526 0.784 0.393 -0.385 0.562 C5 N1 #5 C3 #4 H31 1 8 1 5 0 100.069 0.211 0.393 -0.385 0.562 C5 N1 #5 C8 #9 C7 1 8 20 20 5 31.962 0.133 0.000 0.000 0.297 C5 N1 #5 C8 #9 H8 1 8 20 5 0 -100.331 0.265 0.000 0.000 0.350 C5 C6 #7 C7 #8 C8 1 1 20 20 5 -6.982 0.338 0.000 0.000 0.350 C5 C6 #7 C7 #8 O1 1 1 20 6 0 -105.430 0.301 0.000 0.000 0.350 C5 C6 #7 C7 #8 H7 1 1 20 5 0 124.762 0.345 0.000 0.000 0.350 C6 C5 #6 N1 #5 C8 1 1 8 20 5 -37.051 0.095 0.000 0.000 0.297 C6 C7 #8 C8 #9 H8 1 20 20 5 0 116.816 0.427 0.067 0.081 0.347 C7 C6 #7 C5 #6 H5 20 1 1 5 0 151.905 0.135 0.000 0.000 0.300 C7 C6 #7 C5 #6 H51 20 1 1 5 0 -89.523 0.146 0.000 0.000 0.300 C7 C8 #9 C1 #2 C9 20 20 20 1 0 -104.517 0.035 -0.063 -0.064 0.140 C7 C8 #9 C1 #2 O1 20 20 20 6 4 8.774 0.000 0.000 0.000 0.000 C7 O1 #11 C1 #2 C8 20 6 20 20 4 -9.154 0.000 0.000 0.000 0.000 C7 O1 #11 C1 #2 C9 20 6 20 1 0 113.023 0.387 0.000 0.000 0.400 C8 C1 #2 C2 #3 H2 20 20 1 5 0 -151.724 0.164 0.000 0.000 0.361 C8 C1 #2 C9 #10 O2 20 20 1 6 0 64.398 0.005 0.000 0.000 0.350 C8 C1 #2 C9 #10 H9 20 20 1 5 0 -176.640 0.003 0.000 0.000 0.361 C8 C1 #2 C9 #10 H91 20 20 1 5 0 -55.084 0.006 0.000 0.000 0.361 C8 N1 #5 C3 #4 H3 20 8 1 5 0 94.400 0.009 0.000 -0.300 0.500 C8 N1 #5 C3 #4 H31 20 8 1 5 0 -147.005 0.200 0.000 -0.300 0.500 C8 N1 #5 C5 #6 H5 20 8 1 5 0 -161.261 0.080 0.000 -0.300 0.500 C8 N1 #5 C5 #6 H51 20 8 1 5 0 80.536 -0.161 0.000 -0.300 0.500 C8 C7 #8 C6 #7 H6 20 20 1 5 0 113.181 0.350 0.000 0.000 0.361 C8 C7 #8 C6 #7 H61 20 20 1 5 0 -126.125 0.352 0.000 0.000 0.361 C9 C1 #2 C2 #3 H2 1 20 1 5 0 72.854 0.038 0.000 0.000 0.350 C9 C1 #2 C8 #9 H8 1 20 20 5 0 14.495 0.370 0.067 0.081 0.347 O1 C1 #2 C2 #3 H2 6 20 1 5 0 -54.919 0.006 0.000 0.000 0.350 O1 C1 #2 C8 #9 H8 6 20 20 5 0 127.786 -0.077 0.000 0.000 -0.080 O1 C1 #2 C9 #10 O2 6 20 1 6 0 -38.373 0.101 0.000 0.000 0.350 O1 C1 #2 C9 #10 H9 6 20 1 5 0 80.588 0.092 0.000 0.000 0.350 O1 C1 #2 C9 #10 H91 6 20 1 5 0 -157.856 0.105 0.000 0.000 0.350 O1 C7 #8 C6 #7 H6 6 20 1 5 0 14.734 0.300 0.000 0.000 0.350 O1 C7 #8 C6 #7 H61 6 20 1 5 0 135.427 0.296 0.000 0.000 0.350 O1 C7 #8 C8 #9 H8 6 20 20 5 0 -129.459 -0.075 0.000 0.000 -0.080 H2 C2 #3 C3 #4 H3 5 1 1 5 0 35.419 -0.095 0.284 -1.386 0.314 H2 C2 #3 C3 #4 H31 5 1 1 5 0 -83.027 -1.105 0.284 -1.386 0.314 H5 C5 #6 C6 #7 H6 5 1 1 5 0 31.749 0.022 0.284 -1.386 0.314 H5 C5 #6 C6 #7 H61 5 1 1 5 0 -88.327 -1.095 0.284 -1.386 0.314 H51 C5 #6 C6 #7 H6 5 1 1 5 0 150.321 -0.167 0.284 -1.386 0.314 H51 C5 #6 C6 #7 H61 5 1 1 5 0 30.244 0.068 0.284 -1.386 0.314 H6 C6 #7 C7 #8 H7 5 1 20 5 0 -115.075 0.338 0.000 0.000 0.344 H61 C6 #7 C7 #8 H7 5 1 20 5 0 5.619 0.337 0.000 0.000 0.344 H7 C7 #8 C8 #9 H8 5 20 20 5 0 -15.036 0.362 0.000 0.000 0.424 H9 C9 #10 O2 #12 H21 5 1 6 21 0 -68.810 0.184 0.596 -0.276 0.346 H91 C9 #10 O2 #12 H21 5 1 6 21 0 174.643 0.006 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 10.6637 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 59.347 13.656 39.813 -26.157 45.071 0.621 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #5 BR1 #1 3.440 0.607 1.789 -1.182 12.304 4.193 0.163 C5 #6 BR1 #1 4.880 -0.090 0.019 -0.109 -4.183 4.157 0.156 C5 #6 C1 #2 3.427 0.041 0.376 -0.335 4.987 3.938 0.068 C5 #6 C2 #3 3.594 -0.033 0.213 -0.246 4.245 3.938 0.068 C6 #7 C1 #2 3.206 0.293 0.809 -0.516 0.000 3.938 0.068 C6 #7 C2 #3 3.777 -0.063 0.115 -0.178 0.000 3.938 0.068 C6 #7 C3 #4 3.033 0.731 1.466 -0.736 0.000 3.938 0.068 C7 #8 BR1 #1 4.741 -0.103 0.028 -0.131 -4.111 4.157 0.156 C7 #8 C2 #3 3.178 0.344 0.889 -0.545 4.576 3.938 0.068 C7 #8 C3 #4 3.061 0.638 1.332 -0.694 5.574 3.938 0.068 C8 #9 BR1 #1 3.513 0.288 1.219 -0.931 -3.370 4.157 0.156 C9 #10 BR1 #1 3.251 1.340 2.874 -1.534 -4.859 4.157 0.156 C9 #10 C3 #4 3.813 -0.065 0.102 -0.167 4.874 3.938 0.068 C9 #10 N1 #5 3.813 -0.064 0.122 -0.186 -13.531 3.984 0.070 C9 #10 C6 #7 4.512 -0.044 0.011 -0.055 0.000 3.938 0.068 C9 #10 C7 #8 3.139 0.429 1.019 -0.591 5.640 3.938 0.068 O1 #11 BR1 #1 4.244 -0.131 0.074 -0.204 6.881 4.031 0.143 O1 #11 C3 #4 2.892 0.781 1.541 -0.759 -11.791 3.771 0.068 O1 #11 N1 #5 2.949 0.737 1.481 -0.744 32.106 3.827 0.069 O1 #11 C5 #6 3.323 0.016 0.326 -0.310 -10.284 3.771 0.068 O2 #12 BR1 #1 4.649 -0.090 0.022 -0.112 11.051 4.031 0.143 O2 #12 C2 #3 3.814 -0.067 0.059 -0.126 -10.081 3.771 0.068 O2 #12 C7 #8 3.109 0.228 0.704 -0.476 -18.437 3.771 0.068 O2 #12 C8 #9 3.124 0.204 0.666 -0.461 -11.183 3.771 0.068 O2 #12 O1 #11 2.674 1.157 2.126 -0.970 32.068 3.558 0.076 H2 #13 N1 #5 3.349 -0.014 0.086 -0.100 0.000 3.667 0.028 H2 #13 C7 #8 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028 H2 #13 C8 #9 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028 H2 #13 C9 #10 3.007 0.070 0.250 -0.181 0.000 3.599 0.028 H2 #13 O1 #11 2.741 0.118 0.366 -0.247 0.000 3.325 0.035 H3 #14 BR1 #1 3.779 -0.053 0.082 -0.135 0.000 3.900 0.055 H3 #14 C1 #2 2.838 0.212 0.474 -0.262 0.000 3.599 0.028 H3 #14 C5 #6 2.487 1.138 1.748 -0.610 0.000 3.599 0.028 H3 #14 C6 #7 2.718 0.399 0.746 -0.346 0.000 3.599 0.028 H3 #14 C7 #8 3.076 0.037 0.193 -0.156 0.000 3.599 0.028 H3 #14 C8 #9 2.946 0.109 0.315 -0.206 0.000 3.599 0.028 H3 #14 O1 #11 2.779 0.086 0.313 -0.226 0.000 3.325 0.035 H3 #14 H2 #13 2.373 0.131 0.316 -0.185 0.000 2.970 0.022 H31 #15 BR1 #1 2.861 1.129 1.942 -0.813 0.000 3.900 0.055 H31 #15 C1 #2 3.353 -0.021 0.068 -0.089 0.000 3.599 0.028 H31 #15 C5 #6 3.033 0.056 0.227 -0.171 0.000 3.599 0.028 H31 #15 C8 #9 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028 H31 #15 H2 #13 2.728 -0.013 0.062 -0.075 0.000 2.970 0.022 H5 #16 C3 #4 2.646 0.563 0.974 -0.411 0.000 3.599 0.028 H5 #16 C7 #8 3.339 -0.020 0.072 -0.091 0.000 3.599 0.028 H5 #16 C8 #9 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028 H5 #16 H3 #14 2.455 0.068 0.217 -0.149 0.000 2.970 0.022 H5 #16 H31 #15 2.936 -0.022 0.025 -0.046 0.000 2.970 0.022 H51 #17 C3 #4 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028 H51 #17 C7 #8 2.881 0.165 0.404 -0.238 0.000 3.599 0.028 H51 #17 C8 #9 2.718 0.399 0.745 -0.346 0.000 3.599 0.028 H6 #18 C1 #2 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028 H6 #18 C2 #3 3.805 -0.025 0.014 -0.039 0.000 3.599 0.028 H6 #18 C3 #4 3.054 0.046 0.209 -0.163 0.000 3.599 0.028 H6 #18 N1 #5 2.944 0.155 0.386 -0.231 0.000 3.667 0.028 H6 #18 C8 #9 3.147 0.013 0.147 -0.135 0.000 3.599 0.028 H6 #18 O1 #11 2.511 0.501 0.937 -0.435 0.000 3.325 0.035 H6 #18 H3 #14 2.365 0.139 0.328 -0.189 0.000 2.970 0.022 H6 #18 H5 #16 2.410 0.099 0.267 -0.168 0.000 2.970 0.022 H6 #18 H51 #17 3.031 -0.021 0.017 -0.038 0.000 2.970 0.022 H61 #19 N1 #5 3.299 -0.007 0.104 -0.111 0.000 3.667 0.028 H61 #19 C8 #9 3.239 -0.007 0.105 -0.112 0.000 3.599 0.028 H61 #19 O1 #11 3.308 -0.035 0.038 -0.073 0.000 3.325 0.035 H61 #19 H5 #16 2.727 -0.012 0.063 -0.075 0.000 2.970 0.022 H61 #19 H51 #17 2.337 0.169 0.373 -0.204 0.000 2.970 0.022 H7 #20 C1 #2 2.783 0.287 0.584 -0.298 0.000 3.599 0.028 H7 #20 N1 #5 3.353 -0.014 0.085 -0.099 0.000 3.667 0.028 H7 #20 C5 #6 3.229 -0.005 0.108 -0.114 0.000 3.599 0.028 H7 #20 C9 #10 3.391 -0.023 0.060 -0.083 0.000 3.599 0.028 H7 #20 O2 #12 2.882 0.026 0.206 -0.179 0.000 3.325 0.035 H7 #20 H6 #18 2.936 -0.022 0.025 -0.046 0.000 2.970 0.022 H7 #20 H61 #19 2.406 0.102 0.271 -0.169 0.000 2.970 0.022 H8 #21 BR1 #1 3.843 -0.055 0.066 -0.121 0.000 3.900 0.055 H8 #21 C2 #3 3.227 -0.005 0.109 -0.114 0.000 3.599 0.028 H8 #21 C3 #4 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H8 #21 C5 #6 2.986 0.082 0.271 -0.189 0.000 3.599 0.028 H8 #21 C6 #7 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028 H8 #21 C9 #10 2.852 0.195 0.449 -0.254 0.000 3.599 0.028 H8 #21 O1 #11 3.023 -0.015 0.116 -0.131 0.000 3.325 0.035 H8 #21 O2 #12 3.145 -0.030 0.071 -0.101 0.000 3.325 0.035 H8 #21 H51 #17 2.992 -0.021 0.020 -0.041 0.000 2.970 0.022 H8 #21 H7 #20 2.527 0.033 0.156 -0.124 0.000 2.970 0.022 H9 #22 BR1 #1 3.380 0.041 0.319 -0.278 0.000 3.900 0.055 H9 #22 C2 #3 2.804 0.256 0.539 -0.283 0.000 3.599 0.028 H9 #22 C8 #9 3.561 -0.028 0.032 -0.060 0.000 3.599 0.028 H9 #22 O1 #11 2.888 0.024 0.200 -0.177 0.000 3.325 0.035 H9 #22 H2 #13 2.815 -0.019 0.042 -0.061 0.000 2.970 0.022 H91 #23 BR1 #1 2.982 0.655 1.279 -0.623 0.000 3.900 0.055 H91 #23 C2 #3 2.998 0.075 0.259 -0.184 0.000 3.599 0.028 H91 #23 C7 #8 3.793 -0.026 0.014 -0.040 0.000 3.599 0.028 H91 #23 C8 #9 2.916 0.133 0.353 -0.220 0.000 3.599 0.028 H91 #23 O1 #11 3.388 -0.035 0.028 -0.062 0.000 3.325 0.035 H91 #23 H8 #21 2.785 -0.017 0.049 -0.066 0.000 2.970 0.022 H21 #24 C1 #2 2.496 0.416 0.801 -0.385 10.091 3.276 0.033 H21 #24 C7 #8 2.818 0.035 0.211 -0.176 11.946 3.276 0.033 H21 #24 C8 #9 3.271 -0.033 0.034 -0.067 8.384 3.276 0.033 H21 #24 O1 #11 2.188 0.001 0.084 -0.083 -30.608 2.469 0.019 H21 #24 H7 #20 2.571 -0.013 0.059 -0.072 0.000 2.792 0.021 H21 #24 H9 #22 2.313 0.064 0.208 -0.144 0.000 2.792 0.021 H21 #24 H91 #23 2.830 -0.021 0.018 -0.039 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL 2-O-METHYL-3,4-O-THIOCARBONYL-BETA-L-ARABINOSIDE 981051411 New Structure Name/Conformational Index: DUMHIC RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 2 PI electrons PI PAIR ON O OR S 4 PI PAIR ON O OR S 8 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR C2 #2 CR C3 #3 CR O3 #4 OC=S C34 #5 C=S S1 #6 S=C C4 #7 CR O4 #8 OC=S C5 #9 CR O5 #10 OR C51 #11 CR C6 #12 CR O6 #13 OR C61 #14 CR H21 #15 HC H22 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H511 #20 HC H512 #21 HC H513 #22 HC H6 #23 HC H611 #24 HC H612 #25 HC H613 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C2 #2 1 C3 #3 1 O3 #4 6 C34 #5 3 S1 #6 16 C4 #7 1 O4 #8 6 C5 #9 1 O5 #10 6 C51 #11 1 C6 #12 1 O6 #13 6 C61 #14 1 H21 #15 5 H22 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H511 #20 5 H512 #21 5 H513 #22 5 H6 #23 5 H611 #24 5 H612 #25 5 H613 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O3 #4 0.000 C34 #5 0.000 S1 #6 0.000 C4 #7 0.000 O4 #8 0.000 C5 #9 0.000 O5 #10 0.000 C51 #11 0.000 C6 #12 0.000 O6 #13 0.000 C61 #14 0.000 H21 #15 0.000 H22 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H511 #20 0.000 H512 #21 0.000 H513 #22 0.000 H6 #23 0.000 H611 #24 0.000 H612 #25 0.000 H613 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.560 C2 #2 0.280 C3 #3 0.280 O3 #4 -0.430 C34 #5 0.680 S1 #6 -0.380 C4 #7 0.280 O4 #8 -0.430 C5 #9 0.280 O5 #10 -0.560 C51 #11 0.280 C6 #12 0.560 O6 #13 -0.560 C61 #14 0.280 H21 #15 0.000 H22 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H511 #20 0.000 H512 #21 0.000 H513 #22 0.000 H6 #23 0.000 H611 #24 0.000 H612 #25 0.000 H613 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 42.98220 Bond Stretching 1.42294 Angle Bending 11.09173 Out-of-Plane Bending 0.00487 Stretch-Bend 0.11714 Bond Torsion Rotatable Bonds 4.40080 Ring Bonds 11.17224 Total Torsion 15.57304 Nonbonded vdW Repulsion 41.85218 vdW Attraction -26.84916 Net vdW 15.00302 Electrostatic -0.23055 RMS gradient = 2.43E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #2 6 1 0 1.430 1.418 0.012 0.049 5.047 O1 #1 C6 #12 6 1 0 1.429 1.418 0.011 0.045 5.047 C2 #2 C3 #3 1 1 0 1.523 1.508 0.015 0.066 4.258 C2 #2 H21 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #2 H22 #16 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #3 O3 #4 1 6 0 1.429 1.418 0.011 0.043 5.047 C3 #3 C4 #7 1 1 0 1.511 1.508 0.003 0.002 4.258 C3 #3 H3 #17 1 5 0 1.097 1.093 0.004 0.007 4.766 O3 #4 C34 #5 6 3 0 1.355 1.355 0.000 0.000 5.801 C34 #5 S1 #6 3 16 0 1.638 1.665 -0.027 0.271 4.735 C34 #5 O4 #8 3 6 0 1.356 1.355 0.001 0.000 5.801 C4 #7 O4 #8 1 6 0 1.434 1.418 0.016 0.092 5.047 C4 #7 C5 #9 1 1 0 1.538 1.508 0.030 0.263 4.258 C4 #7 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #9 O5 #10 1 6 0 1.440 1.418 0.022 0.170 5.047 C5 #9 C6 #12 1 1 0 1.541 1.508 0.033 0.317 4.258 C5 #9 H5 #19 1 5 0 1.098 1.093 0.005 0.010 4.766 O5 #10 C51 #11 6 1 0 1.421 1.418 0.003 0.003 5.047 C51 #11 H511 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C51 #11 H512 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C51 #11 H513 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #12 O6 #13 1 6 0 1.432 1.418 0.014 0.065 5.047 C6 #12 H6 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 O6 #13 C61 #14 6 1 0 1.422 1.418 0.004 0.006 5.047 C61 #14 H611 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C61 #14 H612 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C61 #14 H613 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.4229 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 C6 1 6 1 0 112.392 106.926 5.466 0.754 1.197 O1 C2 #2 C3 6 1 1 0 113.425 108.133 5.292 0.587 0.992 O1 C2 #2 H21 6 1 5 0 106.702 108.577 -1.875 0.061 0.781 O1 C2 #2 H22 6 1 5 0 108.760 108.577 0.183 0.001 0.781 C3 C2 #2 H21 1 1 5 0 109.988 110.549 -0.561 0.004 0.636 C3 C2 #2 H22 1 1 5 0 110.445 110.549 -0.104 0.000 0.636 H21 C2 #2 H22 5 1 5 0 107.277 108.836 -1.559 0.028 0.516 C2 C3 #3 O3 1 1 6 0 111.199 108.133 3.066 0.200 0.992 C2 C3 #3 C4 1 1 1 0 115.227 109.608 5.619 0.566 0.851 C2 C3 #3 H3 1 1 5 0 109.412 110.549 -1.137 0.018 0.636 O3 C3 #3 C4 6 1 1 0 102.515 108.133 -5.618 0.713 0.992 O3 C3 #3 H3 6 1 5 0 106.374 108.577 -2.203 0.084 0.781 C4 C3 #3 H3 1 1 5 0 111.613 110.549 1.064 0.016 0.636 C3 O3 #4 C34 1 6 3 0 105.099 108.055 -2.956 0.180 0.923 O3 C34 #5 S1 6 3 16 0 123.576 116.317 7.259 1.391 1.269 O3 C34 #5 O4 6 3 6 0 113.073 109.094 3.979 0.566 1.678 S1 C34 #5 O4 16 3 6 0 123.345 116.317 7.028 1.307 1.269 C3 C4 #7 O4 1 1 6 0 101.420 108.133 -6.713 1.026 0.992 C3 C4 #7 C5 1 1 1 0 113.504 109.608 3.896 0.275 0.851 C3 C4 #7 H4 1 1 5 0 111.705 110.549 1.156 0.018 0.636 O4 C4 #7 C5 6 1 1 0 110.150 108.133 2.017 0.087 0.992 O4 C4 #7 H4 6 1 5 0 108.780 108.577 0.203 0.001 0.781 C5 C4 #7 H4 1 1 5 0 110.822 110.549 0.273 0.001 0.636 C34 O4 #8 C4 3 6 1 0 105.721 108.055 -2.334 0.112 0.923 C4 C5 #9 O5 1 1 6 0 112.751 108.133 4.618 0.449 0.992 C4 C5 #9 C6 1 1 1 0 108.859 109.608 -0.749 0.011 0.851 C4 C5 #9 H5 1 1 5 0 110.091 110.549 -0.458 0.003 0.636 O5 C5 #9 C6 6 1 1 0 108.869 108.133 0.736 0.012 0.992 O5 C5 #9 H5 6 1 5 0 107.995 108.577 -0.582 0.006 0.781 C6 C5 #9 H5 1 1 5 0 108.169 110.549 -2.380 0.080 0.636 C5 O5 #10 C51 1 6 1 0 114.172 106.926 7.246 1.308 1.197 O5 C51 #11 H511 6 1 5 0 110.584 108.577 2.007 0.068 0.781 O5 C51 #11 H512 6 1 5 0 111.221 108.577 2.644 0.117 0.781 O5 C51 #11 H513 6 1 5 0 108.015 108.577 -0.562 0.005 0.781 H511 C51 #11 H512 5 1 5 0 110.686 108.836 1.850 0.038 0.516 H511 C51 #11 H513 5 1 5 0 107.781 108.836 -1.055 0.013 0.516 H512 C51 #11 H513 5 1 5 0 108.428 108.836 -0.408 0.002 0.516 O1 C6 #12 C5 6 1 1 0 109.229 108.133 1.096 0.026 0.992 O1 C6 #12 O6 6 1 6 0 111.133 111.368 -0.235 0.001 1.156 O1 C6 #12 H6 6 1 5 0 108.406 108.577 -0.171 0.001 0.781 C5 C6 #12 O6 1 1 6 0 110.526 108.133 2.393 0.122 0.992 C5 C6 #12 H6 1 1 5 0 108.243 110.549 -2.306 0.075 0.636 O6 C6 #12 H6 6 1 5 0 109.232 108.577 0.655 0.007 0.781 C6 O6 #13 C61 1 6 1 0 111.674 106.926 4.748 0.572 1.197 O6 C61 #14 H611 6 1 5 0 110.492 108.577 1.915 0.062 0.781 O6 C61 #14 H612 6 1 5 0 110.876 108.577 2.299 0.089 0.781 O6 C61 #14 H613 6 1 5 0 108.217 108.577 -0.360 0.002 0.781 H611 C61 #14 H612 5 1 5 0 110.212 108.836 1.376 0.021 0.516 H611 C61 #14 H613 5 1 5 0 108.450 108.836 -0.386 0.002 0.516 H612 C61 #14 H613 5 1 5 0 108.515 108.836 -0.321 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 11.0917 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 C6 1 6 1 0 112.392 5.466 0.012 0.050 0.309 C6 O1 #1 C2 1 6 1 0 112.392 5.466 0.011 0.048 0.309 O1 C2 #2 C3 6 1 1 0 113.425 5.292 0.012 0.065 0.417 C3 C2 #2 O1 1 1 6 0 113.425 5.292 0.015 0.034 0.173 O1 C2 #2 H21 6 1 5 0 106.702 -1.875 0.012 -0.024 0.436 H21 C2 #2 O1 5 1 6 0 106.702 -1.875 0.002 0.000 0.013 O1 C2 #2 H22 6 1 5 0 108.760 0.183 0.012 0.002 0.436 H22 C2 #2 O1 5 1 6 0 108.760 0.183 0.003 0.000 0.013 C3 C2 #2 H21 1 1 5 0 109.988 -0.561 0.015 -0.005 0.227 H21 C2 #2 C3 5 1 1 0 109.988 -0.561 0.002 0.000 0.070 C3 C2 #2 H22 1 1 5 0 110.445 -0.104 0.015 -0.001 0.227 H22 C2 #2 C3 5 1 1 0 110.445 -0.104 0.003 0.000 0.070 H21 C2 #2 H22 5 1 5 0 107.277 -1.559 0.002 -0.001 0.115 H22 C2 #2 H21 5 1 5 0 107.277 -1.559 0.003 -0.001 0.115 C2 C3 #3 O3 1 1 6 0 111.199 3.066 0.015 0.020 0.173 O3 C3 #3 C2 6 1 1 0 111.199 3.066 0.011 0.035 0.417 C2 C3 #3 C4 1 1 1 0 115.227 5.619 0.015 0.043 0.206 C4 C3 #3 C2 1 1 1 0 115.227 5.619 0.003 0.007 0.206 C2 C3 #3 H3 1 1 5 0 109.412 -1.137 0.015 -0.010 0.227 H3 C3 #3 C2 5 1 1 0 109.412 -1.137 0.004 -0.001 0.070 O3 C3 #3 C4 6 1 1 0 102.515 -5.618 0.011 -0.064 0.417 C4 C3 #3 O3 1 1 6 0 102.515 -5.618 0.003 -0.006 0.173 O3 C3 #3 H3 6 1 5 0 106.374 -2.203 0.011 -0.026 0.436 H3 C3 #3 O3 5 1 6 0 106.374 -2.203 0.004 0.000 0.013 C4 C3 #3 H3 1 1 5 0 111.613 1.064 0.003 0.002 0.227 H3 C3 #3 C4 5 1 1 0 111.613 1.064 0.004 0.001 0.070 C3 O3 #4 C34 1 6 3 0 105.099 -2.956 0.011 0.012 -0.153 C34 O3 #4 C3 3 6 1 0 105.099 -2.956 0.000 0.000 0.252 O3 C34 #5 S1 6 3 16 0 123.576 7.259 0.000 0.000 0.300 S1 C34 #5 O3 16 3 6 0 123.576 7.259 -0.027 -0.250 0.500 O3 C34 #5 O4 6 3 6 0 113.073 3.979 0.000 0.000 0.300 O4 C34 #5 O3 6 3 6 0 113.073 3.979 0.001 0.003 0.300 S1 C34 #5 O4 16 3 6 0 123.345 7.028 -0.027 -0.242 0.500 O4 C34 #5 S1 6 3 16 0 123.345 7.028 0.001 0.005 0.300 C3 C4 #7 O4 1 1 6 0 101.420 -6.713 0.003 -0.007 0.173 O4 C4 #7 C3 6 1 1 0 101.420 -6.713 0.016 -0.114 0.417 C3 C4 #7 C5 1 1 1 0 113.504 3.896 0.003 0.005 0.206 C5 C4 #7 C3 1 1 1 0 113.504 3.896 0.030 0.061 0.206 C3 C4 #7 H4 1 1 5 0 111.705 1.156 0.003 0.002 0.227 H4 C4 #7 C3 5 1 1 0 111.705 1.156 0.002 0.001 0.070 O4 C4 #7 C5 6 1 1 0 110.150 2.017 0.016 0.034 0.417 C5 C4 #7 O4 1 1 6 0 110.150 2.017 0.030 0.026 0.173 O4 C4 #7 H4 6 1 5 0 108.780 0.203 0.016 0.004 0.436 H4 C4 #7 O4 5 1 6 0 108.780 0.203 0.002 0.000 0.013 C5 C4 #7 H4 1 1 5 0 110.822 0.273 0.030 0.005 0.227 H4 C4 #7 C5 5 1 1 0 110.822 0.273 0.002 0.000 0.070 C34 O4 #8 C4 3 6 1 0 105.721 -2.334 0.001 -0.002 0.252 C4 O4 #8 C34 1 6 3 0 105.721 -2.334 0.016 0.014 -0.153 C4 C5 #9 O5 1 1 6 0 112.751 4.618 0.030 0.061 0.173 O5 C5 #9 C4 6 1 1 0 112.751 4.618 0.022 0.107 0.417 C4 C5 #9 C6 1 1 1 0 108.859 -0.749 0.030 -0.012 0.206 C6 C5 #9 C4 1 1 1 0 108.859 -0.749 0.033 -0.013 0.206 C4 C5 #9 H5 1 1 5 0 110.091 -0.458 0.030 -0.008 0.227 H5 C5 #9 C4 5 1 1 0 110.091 -0.458 0.005 0.000 0.070 O5 C5 #9 C6 6 1 1 0 108.869 0.736 0.022 0.017 0.417 C6 C5 #9 O5 1 1 6 0 108.869 0.736 0.033 0.011 0.173 O5 C5 #9 H5 6 1 5 0 107.995 -0.582 0.022 -0.014 0.436 H5 C5 #9 O5 5 1 6 0 107.995 -0.582 0.005 0.000 0.013 C6 C5 #9 H5 1 1 5 0 108.169 -2.380 0.033 -0.045 0.227 H5 C5 #9 C6 5 1 1 0 108.169 -2.380 0.005 -0.002 0.070 C5 O5 #10 C51 1 6 1 0 114.172 7.246 0.022 0.124 0.309 C51 O5 #10 C5 1 6 1 0 114.172 7.246 0.003 0.017 0.309 O5 C51 #11 H511 6 1 5 0 110.584 2.007 0.003 0.007 0.436 H511 C51 #11 O5 5 1 6 0 110.584 2.007 0.000 0.000 0.013 O5 C51 #11 H512 6 1 5 0 111.221 2.644 0.003 0.009 0.436 H512 C51 #11 O5 5 1 6 0 111.221 2.644 0.001 0.000 0.013 O5 C51 #11 H513 6 1 5 0 108.015 -0.562 0.003 -0.002 0.436 H513 C51 #11 O5 5 1 6 0 108.015 -0.562 0.001 0.000 0.013 H511 C51 #11 H512 5 1 5 0 110.686 1.850 0.000 0.000 0.115 H512 C51 #11 H511 5 1 5 0 110.686 1.850 0.001 0.001 0.115 H511 C51 #11 H513 5 1 5 0 107.781 -1.055 0.000 0.000 0.115 H513 C51 #11 H511 5 1 5 0 107.781 -1.055 0.001 0.000 0.115 H512 C51 #11 H513 5 1 5 0 108.428 -0.408 0.001 0.000 0.115 H513 C51 #11 H512 5 1 5 0 108.428 -0.408 0.001 0.000 0.115 O1 C6 #12 C5 6 1 1 0 109.229 1.096 0.011 0.013 0.417 C5 C6 #12 O1 1 1 6 0 109.229 1.096 0.033 0.016 0.173 O1 C6 #12 O6 6 1 6 0 111.133 -0.235 0.011 -0.002 0.320 O6 C6 #12 O1 6 1 6 0 111.133 -0.235 0.014 -0.003 0.320 O1 C6 #12 H6 6 1 5 0 108.406 -0.171 0.011 -0.002 0.436 H6 C6 #12 O1 5 1 6 0 108.406 -0.171 0.004 0.000 0.013 C5 C6 #12 O6 1 1 6 0 110.526 2.393 0.033 0.035 0.173 O6 C6 #12 C5 6 1 1 0 110.526 2.393 0.014 0.034 0.417 C5 C6 #12 H6 1 1 5 0 108.243 -2.306 0.033 -0.044 0.227 H6 C6 #12 C5 5 1 1 0 108.243 -2.306 0.004 -0.002 0.070 O6 C6 #12 H6 6 1 5 0 109.232 0.655 0.014 0.010 0.436 H6 C6 #12 O6 5 1 6 0 109.232 0.655 0.004 0.000 0.013 C6 O6 #13 C61 1 6 1 0 111.674 4.748 0.014 0.050 0.309 C61 O6 #13 C6 1 6 1 0 111.674 4.748 0.004 0.014 0.309 O6 C61 #14 H611 6 1 5 0 110.492 1.915 0.004 0.008 0.436 H611 C61 #14 O6 5 1 6 0 110.492 1.915 0.001 0.000 0.013 O6 C61 #14 H612 6 1 5 0 110.876 2.299 0.004 0.010 0.436 H612 C61 #14 O6 5 1 6 0 110.876 2.299 0.001 0.000 0.013 O6 C61 #14 H613 6 1 5 0 108.217 -0.360 0.004 -0.002 0.436 H613 C61 #14 O6 5 1 6 0 108.217 -0.360 0.000 0.000 0.013 H611 C61 #14 H612 5 1 5 0 110.212 1.376 0.001 0.000 0.115 H612 C61 #14 H611 5 1 5 0 110.212 1.376 0.001 0.000 0.115 H611 C61 #14 H613 5 1 5 0 108.450 -0.386 0.001 0.000 0.115 H613 C61 #14 H611 5 1 5 0 108.450 -0.386 0.000 0.000 0.115 H612 C61 #14 H613 5 1 5 0 108.515 -0.321 0.001 0.000 0.115 H613 C61 #14 H612 5 1 5 0 108.515 -0.321 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1171 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 C34 S1 O4 #8 6 3 16 6 0.779 0.002 0.130 O3 C34 O4 S1 #6 6 3 6 16 -0.706 0.001 0.130 S1 C34 O4 O3 #4 16 3 6 6 0.777 0.002 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0049 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #2 C3 #3 O3 6 1 1 6 0 76.102 1.730 0.408 1.397 0.961 O1 C2 #2 C3 #3 C4 6 1 1 1 0 -39.980 0.237 -0.688 1.757 0.477 O1 C2 #2 C3 #3 H3 6 1 1 5 0 -166.687 0.081 -0.654 1.072 0.279 O1 C6 #12 C5 #9 C4 6 1 1 1 0 60.839 0.828 -0.688 1.757 0.477 O1 C6 #12 C5 #9 O5 6 1 1 6 0 -175.889 0.019 0.408 1.397 0.961 O1 C6 #12 C5 #9 H5 6 1 1 5 0 -58.775 0.288 -0.654 1.072 0.279 O1 C6 #12 O6 #13 C61 6 1 6 1 0 76.221 -0.405 0.229 -0.710 0.722 C2 O1 #1 C6 #12 C5 1 6 1 1 0 -66.419 0.179 -0.681 0.755 0.755 C2 O1 #1 C6 #12 O6 1 6 1 6 0 55.785 -0.298 0.229 -0.710 0.722 C2 O1 #1 C6 #12 H6 1 6 1 5 0 175.839 0.009 0.571 0.319 0.570 C2 C3 #3 O3 #4 C34 1 1 6 3 0 -152.335 0.109 -0.547 0.000 0.320 C2 C3 #3 C4 #7 O4 1 1 1 6 0 155.367 0.446 -0.688 1.757 0.477 C2 C3 #3 C4 #7 C5 1 1 1 1 0 37.263 0.447 0.103 0.681 0.332 C2 C3 #3 C4 #7 H4 1 1 1 5 0 -88.917 -0.180 0.639 -0.630 0.264 C3 C2 #2 O1 #1 C6 1 1 6 1 0 55.099 -0.015 -0.681 0.755 0.755 C3 O3 #4 C34 #5 S1 1 6 3 16 0 -168.652 0.213 0.000 5.500 0.000 C3 O3 #4 C34 #5 O4 1 6 3 6 5 12.195 0.161 0.000 3.600 0.000 C3 C4 #7 O4 #8 C34 1 1 6 3 5 -27.696 0.181 0.000 -0.200 0.400 C3 C4 #7 C5 #9 O5 1 1 1 6 0 -167.667 0.120 -0.688 1.757 0.477 C3 C4 #7 C5 #9 C6 1 1 1 1 0 -46.748 0.486 0.103 0.681 0.332 C3 C4 #7 C5 #9 H5 1 1 1 5 0 71.664 -0.124 0.639 -0.630 0.264 O3 C3 #3 C2 #2 H21 6 1 1 5 0 -43.296 -0.011 -0.654 1.072 0.279 O3 C3 #3 C2 #2 H22 6 1 1 5 0 -161.516 0.151 -0.654 1.072 0.279 O3 C3 #3 C4 #7 O4 6 1 1 6 5 34.434 0.582 0.313 -1.035 1.631 O3 C3 #3 C4 #7 C5 6 1 1 1 0 -83.670 1.515 -0.688 1.757 0.477 O3 C3 #3 C4 #7 H4 6 1 1 5 0 150.150 0.361 -0.654 1.072 0.279 O3 C34 #5 O4 #8 C4 6 3 6 1 5 10.945 0.130 0.000 3.600 0.000 C34 O3 #4 C3 #3 C4 3 6 1 1 5 -28.669 0.168 0.000 -0.200 0.400 C34 O3 #4 C3 #3 H3 3 6 1 5 0 88.619 0.152 0.572 0.000 -0.304 C34 O4 #8 C4 #7 C5 3 6 1 1 0 92.802 -0.077 -0.547 0.000 0.320 C34 O4 #8 C4 #7 H4 3 6 1 5 0 -145.549 -0.137 0.572 0.000 -0.304 S1 C34 #5 O4 #8 C4 16 3 6 1 0 -168.210 0.230 0.000 5.500 0.000 C4 C3 #3 C2 #2 H21 1 1 1 5 0 -159.378 0.012 0.639 -0.630 0.264 C4 C3 #3 C2 #2 H22 1 1 1 5 0 82.403 -0.176 0.639 -0.630 0.264 C4 C5 #9 O5 #10 C51 1 1 6 1 0 -69.257 0.243 -0.681 0.755 0.755 C4 C5 #9 C6 #12 O6 1 1 1 6 0 -61.729 0.857 -0.688 1.757 0.477 C4 C5 #9 C6 #12 H6 1 1 1 5 0 178.683 0.000 0.639 -0.630 0.264 O4 C4 #7 C3 #3 H3 6 1 1 5 0 -79.053 0.708 -0.654 1.072 0.279 O4 C4 #7 C5 #9 O5 6 1 1 6 0 79.406 1.819 0.408 1.397 0.961 O4 C4 #7 C5 #9 C6 6 1 1 1 0 -159.675 0.313 -0.688 1.757 0.477 O4 C4 #7 C5 #9 H5 6 1 1 5 0 -41.264 -0.045 -0.654 1.072 0.279 C5 C4 #7 C3 #3 H3 1 1 1 5 0 162.843 0.009 0.639 -0.630 0.264 C5 O5 #10 C51 #11 H511 1 6 1 5 0 74.778 0.739 0.571 0.319 0.570 C5 O5 #10 C51 #11 H512 1 6 1 5 0 -48.630 0.703 0.571 0.319 0.570 C5 O5 #10 C51 #11 H513 1 6 1 5 0 -167.503 0.081 0.571 0.319 0.570 C5 C6 #12 O6 #13 C61 1 1 6 1 0 -162.330 0.204 -0.681 0.755 0.755 O5 C5 #9 C4 #7 H4 6 1 1 5 0 -41.021 -0.049 -0.654 1.072 0.279 O5 C5 #9 C6 #12 O6 6 1 1 6 0 61.543 1.383 0.408 1.397 0.961 O5 C5 #9 C6 #12 H6 6 1 1 5 0 -58.045 0.272 -0.654 1.072 0.279 C51 O5 #10 C5 #9 C6 1 6 1 1 0 169.829 0.070 -0.681 0.755 0.755 C51 O5 #10 C5 #9 H5 1 6 1 5 0 52.604 0.681 0.571 0.319 0.570 C6 O1 #1 C2 #2 H21 1 6 1 5 0 176.359 0.007 0.571 0.319 0.570 C6 O1 #1 C2 #2 H22 1 6 1 5 0 -68.213 0.692 0.571 0.319 0.570 C6 C5 #9 C4 #7 H4 1 1 1 5 0 79.898 -0.170 0.639 -0.630 0.264 C6 O6 #13 C61 #14 H611 1 6 1 5 0 63.023 0.672 0.571 0.319 0.570 C6 O6 #13 C61 #14 H612 1 6 1 5 0 -59.475 0.667 0.571 0.319 0.570 C6 O6 #13 C61 #14 H613 1 6 1 5 0 -178.377 0.001 0.571 0.319 0.570 O6 C6 #12 C5 #9 H5 6 1 1 5 0 178.657 0.001 -0.654 1.072 0.279 C61 O6 #13 C6 #12 H6 1 6 1 5 0 -43.341 0.745 0.571 0.319 0.570 H21 C2 #2 C3 #3 H3 5 1 1 5 0 73.915 -1.058 0.284 -1.386 0.314 H22 C2 #2 C3 #3 H3 5 1 1 5 0 -44.305 -0.382 0.284 -1.386 0.314 H3 C3 #3 C4 #7 H4 5 1 1 5 0 36.663 -0.135 0.284 -1.386 0.314 H4 C4 #7 C5 #9 H5 5 1 1 5 0 -161.691 -0.063 0.284 -1.386 0.314 H5 C5 #9 C6 #12 H6 5 1 1 5 0 59.070 -0.805 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 15.5730 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 19.173 15.003 41.852 -26.849 -0.231 4.401 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O1 #1 3.075 0.065 0.459 -0.394 19.189 3.558 0.076 C34 #5 O1 #1 3.983 -0.062 0.036 -0.098 -31.355 3.799 0.067 C34 #5 C2 #2 3.530 -0.003 0.284 -0.287 13.247 3.961 0.068 S1 #6 C2 #2 5.032 -0.075 0.019 -0.094 -6.953 4.372 0.118 S1 #6 C3 #3 3.793 0.086 0.681 -0.596 -6.895 4.372 0.118 C4 #7 O1 #1 2.885 0.808 1.578 -0.771 -13.307 3.771 0.068 C4 #7 S1 #6 3.804 0.074 0.659 -0.585 -6.876 4.372 0.118 O4 #8 O1 #1 4.021 -0.053 0.015 -0.068 19.642 3.558 0.076 O4 #8 C2 #2 3.656 -0.066 0.101 -0.166 -8.091 3.771 0.068 C5 #9 C2 #2 2.913 1.261 2.216 -0.954 6.590 3.938 0.068 C5 #9 O3 #4 3.070 0.293 0.810 -0.517 -9.611 3.771 0.068 C5 #9 C34 #5 3.067 0.676 1.387 -0.711 15.211 3.961 0.068 C5 #9 S1 #6 4.452 -0.116 0.094 -0.210 -7.849 4.372 0.118 O5 #10 O1 #1 3.672 -0.073 0.051 -0.124 20.982 3.558 0.076 O5 #10 C2 #2 4.232 -0.049 0.015 -0.064 -12.159 3.771 0.068 O5 #10 C3 #3 3.815 -0.067 0.058 -0.126 -10.104 3.771 0.068 O5 #10 C34 #5 4.067 -0.058 0.028 -0.086 -30.712 3.799 0.067 O5 #10 O4 #8 3.102 0.042 0.415 -0.373 19.026 3.558 0.076 C51 #11 C3 #3 4.478 -0.046 0.013 -0.058 5.750 3.938 0.068 C51 #11 C34 #5 4.024 -0.067 0.055 -0.122 15.521 3.961 0.068 C51 #11 S1 #6 4.885 -0.086 0.028 -0.114 -7.159 4.372 0.118 C51 #11 C4 #7 3.039 0.710 1.436 -0.726 6.320 3.938 0.068 C51 #11 O4 #8 2.991 0.465 1.075 -0.610 -13.145 3.771 0.068 C6 #12 C3 #3 2.871 1.509 2.556 -1.047 13.371 3.938 0.068 C6 #12 O3 #4 3.661 -0.066 0.099 -0.165 -21.548 3.771 0.068 C6 #12 C34 #5 4.152 -0.063 0.037 -0.100 30.092 3.961 0.068 C6 #12 O4 #8 3.745 -0.068 0.074 -0.142 -15.802 3.771 0.068 C6 #12 C51 #11 3.726 -0.058 0.136 -0.195 10.342 3.938 0.068 O6 #13 C2 #2 2.783 1.299 2.268 -0.969 -13.784 3.771 0.068 O6 #13 C3 #3 3.324 0.015 0.324 -0.309 -15.431 3.771 0.068 O6 #13 C4 #7 2.919 0.681 1.395 -0.714 -13.153 3.771 0.068 O6 #13 O5 #10 2.865 0.405 1.027 -0.623 26.794 3.558 0.076 O6 #13 C51 #11 4.239 -0.048 0.015 -0.063 -12.140 3.771 0.068 C61 #14 O1 #1 2.966 0.535 1.180 -0.645 -12.950 3.771 0.068 C61 #14 C2 #2 3.573 -0.027 0.228 -0.255 7.185 3.938 0.068 C61 #14 C3 #3 4.497 -0.045 0.012 -0.057 5.725 3.938 0.068 C61 #14 C4 #7 4.309 -0.054 0.021 -0.075 5.973 3.938 0.068 C61 #14 C5 #9 3.701 -0.055 0.148 -0.203 5.205 3.938 0.068 C61 #14 O5 #10 4.022 -0.060 0.029 -0.089 -12.786 3.771 0.068 H21 #15 O3 #4 2.582 0.338 0.702 -0.364 0.000 3.325 0.035 H21 #15 C34 #5 3.884 -0.024 0.012 -0.035 0.000 3.633 0.027 H21 #15 C4 #7 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H21 #15 C5 #9 3.840 -0.025 0.012 -0.037 0.000 3.599 0.028 H21 #15 C6 #12 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028 H22 #16 O3 #4 3.360 -0.035 0.031 -0.066 0.000 3.325 0.035 H22 #16 C4 #7 3.008 0.069 0.249 -0.180 0.000 3.599 0.028 H22 #16 C5 #9 3.443 -0.026 0.049 -0.075 0.000 3.599 0.028 H22 #16 C6 #12 2.687 0.464 0.837 -0.372 0.000 3.599 0.028 H22 #16 O6 #13 2.501 0.529 0.976 -0.446 0.000 3.325 0.035 H22 #16 C61 #14 3.107 0.025 0.171 -0.146 0.000 3.599 0.028 H3 #17 O1 #1 3.386 -0.035 0.028 -0.063 0.000 3.325 0.035 H3 #17 C34 #5 2.670 0.555 0.958 -0.403 0.000 3.633 0.027 H3 #17 S1 #6 4.121 -0.038 0.043 -0.081 0.000 4.159 0.038 H3 #17 O4 #8 2.703 0.157 0.427 -0.271 0.000 3.325 0.035 H3 #17 C5 #9 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028 H3 #17 C6 #12 3.790 -0.026 0.014 -0.040 0.000 3.599 0.028 H3 #17 H21 #15 2.580 0.015 0.122 -0.108 0.000 2.970 0.022 H3 #17 H22 #16 2.400 0.107 0.279 -0.172 0.000 2.970 0.022 H4 #18 O1 #1 3.515 -0.032 0.017 -0.049 0.000 3.325 0.035 H4 #18 C2 #2 3.075 0.037 0.193 -0.156 0.000 3.599 0.028 H4 #18 O3 #4 3.224 -0.034 0.052 -0.086 0.000 3.325 0.035 H4 #18 C34 #5 3.107 0.035 0.187 -0.152 0.000 3.633 0.027 H4 #18 O5 #10 2.633 0.249 0.569 -0.321 0.000 3.325 0.035 H4 #18 C51 #11 3.223 -0.004 0.111 -0.115 0.000 3.599 0.028 H4 #18 C6 #12 2.922 0.128 0.345 -0.217 0.000 3.599 0.028 H4 #18 O6 #13 2.796 0.074 0.292 -0.218 0.000 3.325 0.035 H4 #18 H22 #16 3.145 -0.019 0.010 -0.030 0.000 2.970 0.022 H4 #18 H3 #17 2.407 0.102 0.271 -0.169 0.000 2.970 0.022 H5 #19 O1 #1 2.645 0.231 0.543 -0.312 0.000 3.325 0.035 H5 #19 C2 #2 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028 H5 #19 C3 #3 2.902 0.145 0.372 -0.227 0.000 3.599 0.028 H5 #19 O3 #4 2.897 0.020 0.193 -0.173 0.000 3.325 0.035 H5 #19 C34 #5 2.816 0.271 0.558 -0.287 0.000 3.633 0.027 H5 #19 S1 #6 3.935 -0.033 0.076 -0.109 0.000 4.159 0.038 H5 #19 O4 #8 2.568 0.366 0.743 -0.377 0.000 3.325 0.035 H5 #19 C51 #11 2.589 0.731 1.203 -0.472 0.000 3.599 0.028 H5 #19 O6 #13 3.373 -0.035 0.029 -0.064 0.000 3.325 0.035 H5 #19 H4 #18 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H511 #20 C34 #5 3.740 -0.026 0.019 -0.045 0.000 3.633 0.027 H511 #20 S1 #6 4.578 -0.030 0.011 -0.040 0.000 4.159 0.038 H511 #20 C4 #7 2.843 0.205 0.464 -0.259 0.000 3.599 0.028 H511 #20 O4 #8 2.528 0.457 0.874 -0.417 0.000 3.325 0.035 H511 #20 C5 #9 2.793 0.271 0.561 -0.290 0.000 3.599 0.028 H511 #20 H4 #18 2.831 -0.019 0.040 -0.059 0.000 2.970 0.022 H511 #20 H5 #19 3.119 -0.020 0.011 -0.031 0.000 2.970 0.022 H512 #21 C34 #5 3.741 -0.026 0.019 -0.045 0.000 3.633 0.027 H512 #21 S1 #6 4.334 -0.036 0.022 -0.058 0.000 4.159 0.038 H512 #21 C4 #7 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028 H512 #21 O4 #8 3.016 -0.014 0.119 -0.133 0.000 3.325 0.035 H512 #21 C5 #9 2.605 0.679 1.133 -0.454 0.000 3.599 0.028 H512 #21 H5 #19 2.310 0.202 0.422 -0.220 0.000 2.970 0.022 H513 #22 C5 #9 3.316 -0.017 0.079 -0.096 0.000 3.599 0.028 H6 #23 C2 #2 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028 H6 #23 C3 #3 3.895 -0.023 0.010 -0.033 0.000 3.599 0.028 H6 #23 C4 #7 3.451 -0.026 0.048 -0.074 0.000 3.599 0.028 H6 #23 O5 #10 2.639 0.240 0.556 -0.316 0.000 3.325 0.035 H6 #23 C61 #14 2.490 1.123 1.727 -0.605 0.000 3.599 0.028 H6 #23 H5 #19 2.453 0.069 0.219 -0.149 0.000 2.970 0.022 H611 #24 O1 #1 3.461 -0.033 0.021 -0.054 0.000 3.325 0.035 H611 #24 C6 #12 2.651 0.549 0.955 -0.406 0.000 3.599 0.028 H611 #24 H6 #23 2.314 0.197 0.415 -0.218 0.000 2.970 0.022 H612 #25 O1 #1 2.674 0.191 0.481 -0.290 0.000 3.325 0.035 H612 #25 C2 #2 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028 H612 #25 C6 #12 2.629 0.610 1.038 -0.428 0.000 3.599 0.028 H612 #25 H22 #16 2.795 -0.018 0.046 -0.064 0.000 2.970 0.022 H612 #25 H6 #23 2.777 -0.017 0.050 -0.067 0.000 2.970 0.022 H613 #26 C6 #12 3.296 -0.015 0.084 -0.100 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,3-BIS(METHYL-NITRAMINO-METHYL)-OXETANE 981051411 New Structure Name/Conformational Index: DUMPAC RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR C2 #2 CR4R C3 #3 CR4R C4 #4 CR4R C5 #5 CR C6 #6 CR N7 #7 NR C8 #8 CR N9 #9 NO2 O10 #10 O2N O11 #11 O2N N12 #12 NR C13 #13 CR N14 #14 NO2 O15 #15 O2N O16 #16 O2N H21 #17 HC H22 #18 HC H41 #19 HC H42 #20 HC H51 #21 HC H52 #22 HC H61 #23 HC H62 #24 HC H81 #25 HC H82 #26 HC H83 #27 HC H131 #28 HC H132 #29 HC H133 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C2 #2 20 C3 #3 20 C4 #4 20 C5 #5 1 C6 #6 1 N7 #7 8 C8 #8 1 N9 #9 45 O10 #10 32 O11 #11 32 N12 #12 8 C13 #13 1 N14 #14 45 O15 #15 32 O16 #16 32 H21 #17 5 H22 #18 5 H41 #19 5 H42 #20 5 H51 #21 5 H52 #22 5 H61 #23 5 H62 #24 5 H81 #25 5 H82 #26 5 H83 #27 5 H131 #28 5 H132 #29 5 H133 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 N9 #9 0.000 O10 #10 0.000 O11 #11 0.000 N12 #12 0.000 C13 #13 0.000 N14 #14 0.000 O15 #15 0.000 O16 #16 0.000 H21 #17 0.000 H22 #18 0.000 H41 #19 0.000 H42 #20 0.000 H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000 H81 #25 0.000 H82 #26 0.000 H83 #27 0.000 H131 #28 0.000 H132 #29 0.000 H133 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.516 C2 #2 0.258 C3 #3 0.000 C4 #4 0.258 C5 #5 0.270 C6 #6 0.270 N7 #7 -0.533 C8 #8 0.270 N9 #9 1.033 O10 #10 -0.520 O11 #11 -0.520 N12 #12 -0.533 C13 #13 0.270 N14 #14 1.033 O15 #15 -0.520 O16 #16 -0.520 H21 #17 0.000 H22 #18 0.000 H41 #19 0.000 H42 #20 0.000 H51 #21 0.000 H52 #22 0.000 H61 #23 0.000 H62 #24 0.000 H81 #25 0.000 H82 #26 0.000 H83 #27 0.000 H131 #28 0.000 H132 #29 0.000 H133 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -47.19368 Bond Stretching 2.80389 Angle Bending 9.98130 Out-of-Plane Bending 0.04040 Stretch-Bend 0.47735 Bond Torsion Rotatable Bonds 12.45362 Ring Bonds 3.56875 Total Torsion 16.02237 Nonbonded vdW Repulsion 69.00031 vdW Attraction -38.28429 Net vdW 30.71602 Electrostatic -107.23501 RMS gradient = 2.89E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #2 6 20 0 1.451 1.433 0.018 0.131 5.623 O1 #1 C4 #4 6 20 0 1.454 1.433 0.021 0.167 5.623 C2 #2 C3 #3 20 20 0 1.555 1.526 0.029 0.214 3.663 C2 #2 H21 #17 20 5 0 1.094 1.093 0.001 0.000 4.852 C2 #2 H22 #18 20 5 0 1.094 1.093 0.001 0.001 4.852 C3 #3 C4 #4 20 20 0 1.553 1.526 0.027 0.188 3.663 C3 #3 C5 #5 20 1 0 1.539 1.504 0.035 0.378 4.650 C3 #3 C6 #6 20 1 0 1.553 1.504 0.049 0.732 4.650 C4 #4 H41 #19 20 5 0 1.092 1.093 -0.001 0.000 4.852 C4 #4 H42 #20 20 5 0 1.094 1.093 0.001 0.000 4.852 C5 #5 N7 #7 1 8 0 1.472 1.451 0.021 0.151 5.084 C5 #5 H51 #21 1 5 0 1.099 1.093 0.006 0.012 4.766 C5 #5 H52 #22 1 5 0 1.097 1.093 0.004 0.006 4.766 C6 #6 N12 #12 1 8 0 1.482 1.451 0.031 0.325 5.084 C6 #6 H61 #23 1 5 0 1.100 1.093 0.007 0.015 4.766 C6 #6 H62 #24 1 5 0 1.100 1.093 0.007 0.015 4.766 N7 #7 C8 #8 8 1 0 1.461 1.451 0.010 0.032 5.084 N7 #7 N9 #9 8 45 0 1.381 1.358 0.023 0.159 4.267 C8 #8 H81 #25 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #8 H82 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #8 H83 #27 1 5 0 1.096 1.093 0.003 0.004 4.766 N9 #9 O10 #10 45 32 0 1.234 1.233 0.001 0.001 9.420 N9 #9 O11 #11 45 32 0 1.233 1.233 0.000 0.000 9.420 N12 #12 C13 #13 8 1 0 1.468 1.451 0.017 0.099 5.084 N12 #12 N14 #14 8 45 0 1.381 1.358 0.023 0.150 4.267 C13 #13 H131 #28 1 5 0 1.097 1.093 0.004 0.005 4.766 C13 #13 H132 #29 1 5 0 1.096 1.093 0.003 0.004 4.766 C13 #13 H133 #30 1 5 0 1.097 1.093 0.004 0.005 4.766 N14 #14 O15 #15 45 32 0 1.232 1.233 -0.001 0.001 9.420 N14 #14 O16 #16 45 32 0 1.233 1.233 0.000 0.000 9.420 TOTAL BOND STRAIN ENERGY = 2.8039 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 C4 20 6 20 4 89.863 89.100 0.763 0.017 1.339 O1 C2 #2 C3 6 20 20 4 90.672 93.413 -2.741 0.240 1.433 O1 C2 #2 H21 6 20 5 0 109.988 111.352 -1.364 0.034 0.818 O1 C2 #2 H22 6 20 5 0 111.721 111.352 0.369 0.002 0.818 C3 C2 #2 H21 20 20 5 0 118.050 113.940 4.110 0.203 0.564 C3 C2 #2 H22 20 20 5 0 116.547 113.940 2.607 0.083 0.564 H21 C2 #2 H22 5 20 5 0 108.556 109.107 -0.551 0.003 0.439 C2 C3 #3 C4 20 20 20 4 82.597 90.294 -7.697 1.573 1.149 C2 C3 #3 C5 20 20 1 0 115.754 113.313 2.441 0.064 0.502 C2 C3 #3 C6 20 20 1 0 108.751 113.313 -4.562 0.236 0.502 C4 C3 #3 C5 20 20 1 0 120.068 113.313 6.755 0.478 0.502 C4 C3 #3 C6 20 20 1 0 113.503 113.313 0.190 0.000 0.502 C5 C3 #3 C6 1 20 1 0 112.483 113.131 -0.648 0.009 0.943 O1 C4 #4 C3 6 20 20 4 90.659 93.413 -2.754 0.243 1.433 O1 C4 #4 H41 6 20 5 0 110.626 111.352 -0.726 0.009 0.818 O1 C4 #4 H42 6 20 5 0 110.559 111.352 -0.793 0.011 0.818 C3 C4 #4 H41 20 20 5 0 117.233 113.940 3.293 0.131 0.564 C3 C4 #4 H42 20 20 5 0 117.301 113.940 3.361 0.136 0.564 H41 C4 #4 H42 5 20 5 0 108.984 109.107 -0.123 0.000 0.439 C3 C5 #5 N7 20 1 8 0 113.748 109.353 4.395 0.458 1.116 C3 C5 #5 H51 20 1 5 0 108.768 111.000 -2.232 0.078 0.706 C3 C5 #5 H52 20 1 5 0 109.650 111.000 -1.350 0.028 0.706 N7 C5 #5 H51 8 1 5 0 111.956 110.297 1.659 0.039 0.653 N7 C5 #5 H52 8 1 5 0 108.881 110.297 -1.416 0.029 0.653 H51 C5 #5 H52 5 1 5 0 103.317 108.836 -5.519 0.358 0.516 C3 C6 #6 N12 20 1 8 0 115.730 109.353 6.377 0.951 1.116 C3 C6 #6 H61 20 1 5 0 110.970 111.000 -0.030 0.000 0.706 C3 C6 #6 H62 20 1 5 0 106.022 111.000 -4.978 0.397 0.706 N12 C6 #6 H61 8 1 5 0 110.173 110.297 -0.124 0.000 0.653 N12 C6 #6 H62 8 1 5 0 107.598 110.297 -2.699 0.106 0.653 H61 C6 #6 H62 5 1 5 0 105.722 108.836 -3.114 0.112 0.516 C5 N7 #7 C8 1 8 1 0 112.533 107.018 5.515 0.699 1.090 C5 N7 #7 N9 1 8 45 0 115.990 110.149 5.841 0.908 1.266 C8 N7 #7 N9 1 8 45 0 115.795 110.149 5.646 0.850 1.266 N7 C8 #8 H81 8 1 5 0 111.785 110.297 1.488 0.031 0.653 N7 C8 #8 H82 8 1 5 0 110.948 110.297 0.651 0.006 0.653 N7 C8 #8 H83 8 1 5 0 111.544 110.297 1.247 0.022 0.653 H81 C8 #8 H82 5 1 5 0 107.857 108.836 -0.979 0.011 0.516 H81 C8 #8 H83 5 1 5 0 108.733 108.836 -0.103 0.000 0.516 H82 C8 #8 H83 5 1 5 0 105.719 108.836 -3.117 0.112 0.516 N7 N9 #9 O10 8 45 32 0 116.174 115.695 0.479 0.008 1.515 N7 N9 #9 O11 8 45 32 0 117.197 115.695 1.502 0.074 1.515 O10 N9 #9 O11 32 45 32 0 126.600 128.036 -1.436 0.067 1.467 C6 N12 #12 C13 1 8 1 0 109.438 107.018 2.420 0.138 1.090 C6 N12 #12 N14 1 8 45 0 113.549 110.149 3.400 0.313 1.266 C13 N12 #12 N14 1 8 45 0 113.591 110.149 3.442 0.321 1.266 N12 C13 #13 H131 8 1 5 0 112.641 110.297 2.344 0.077 0.653 N12 C13 #13 H132 8 1 5 0 110.360 110.297 0.063 0.000 0.653 N12 C13 #13 H133 8 1 5 0 111.042 110.297 0.745 0.008 0.653 H131 C13 #13 H132 5 1 5 0 107.987 108.836 -0.849 0.008 0.516 H131 C13 #13 H133 5 1 5 0 108.724 108.836 -0.112 0.000 0.516 H132 C13 #13 H133 5 1 5 0 105.809 108.836 -3.027 0.106 0.516 N12 N14 #14 O15 8 45 32 0 117.833 115.695 2.138 0.150 1.515 N12 N14 #14 O16 8 45 32 0 114.965 115.695 -0.730 0.018 1.515 O15 N14 #14 O16 32 45 32 0 127.189 128.036 -0.847 0.023 1.467 TOTAL ANGLE STRAIN ENERGY = 9.9813 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 C4 20 6 20 4 89.863 0.763 0.018 0.026 0.739 C4 O1 #1 C2 20 6 20 4 89.863 0.763 0.021 0.029 0.739 O1 C2 #2 C3 6 20 20 4 90.672 -2.741 0.018 -0.104 0.823 C3 C2 #2 O1 20 20 6 4 90.672 -2.741 0.029 -0.080 0.396 O1 C2 #2 H21 6 20 5 0 109.988 -1.364 0.018 -0.020 0.312 H21 C2 #2 O1 5 20 6 0 109.988 -1.364 0.001 0.000 0.051 O1 C2 #2 H22 6 20 5 0 111.721 0.369 0.018 0.005 0.312 H22 C2 #2 O1 5 20 6 0 111.721 0.369 0.001 0.000 0.051 C3 C2 #2 H21 20 20 5 0 118.050 4.110 0.029 0.024 0.079 H21 C2 #2 C3 5 20 20 0 118.050 4.110 0.001 0.001 0.101 C3 C2 #2 H22 20 20 5 0 116.547 2.607 0.029 0.015 0.079 H22 C2 #2 C3 5 20 20 0 116.547 2.607 0.001 0.001 0.101 H21 C2 #2 H22 5 20 5 0 108.556 -0.551 0.001 0.000 0.182 H22 C2 #2 H21 5 20 5 0 108.556 -0.551 0.001 0.000 0.182 C2 C3 #3 C4 20 20 20 4 82.597 -7.697 0.029 -0.161 0.283 C4 C3 #3 C2 20 20 20 4 82.597 -7.697 0.027 -0.150 0.283 C2 C3 #3 C5 20 20 1 0 115.754 2.441 0.029 0.001 0.004 C5 C3 #3 C2 1 20 20 0 115.754 2.441 0.035 0.038 0.179 C2 C3 #3 C6 20 20 1 0 108.751 -4.562 0.029 -0.001 0.004 C6 C3 #3 C2 1 20 20 0 108.751 -4.562 0.049 -0.101 0.179 C4 C3 #3 C5 20 20 1 0 120.068 6.755 0.027 0.002 0.004 C5 C3 #3 C4 1 20 20 0 120.068 6.755 0.035 0.106 0.179 C4 C3 #3 C6 20 20 1 0 113.503 0.190 0.027 0.000 0.004 C6 C3 #3 C4 1 20 20 0 113.503 0.190 0.049 0.004 0.179 C5 C3 #3 C6 1 20 1 0 112.483 -0.648 0.035 -0.017 0.300 C6 C3 #3 C5 1 20 1 0 112.483 -0.648 0.049 -0.024 0.300 O1 C4 #4 C3 6 20 20 4 90.659 -2.754 0.021 -0.118 0.823 C3 C4 #4 O1 20 20 6 4 90.659 -2.754 0.027 -0.075 0.396 O1 C4 #4 H41 6 20 5 0 110.626 -0.726 0.021 -0.012 0.312 H41 C4 #4 O1 5 20 6 0 110.626 -0.726 -0.001 0.000 0.051 O1 C4 #4 H42 6 20 5 0 110.559 -0.793 0.021 -0.013 0.312 H42 C4 #4 O1 5 20 6 0 110.559 -0.793 0.001 0.000 0.051 C3 C4 #4 H41 20 20 5 0 117.233 3.293 0.027 0.018 0.079 H41 C4 #4 C3 5 20 20 0 117.233 3.293 -0.001 0.000 0.101 C3 C4 #4 H42 20 20 5 0 117.301 3.361 0.027 0.018 0.079 H42 C4 #4 C3 5 20 20 0 117.301 3.361 0.001 0.001 0.101 H41 C4 #4 H42 5 20 5 0 108.984 -0.123 -0.001 0.000 0.182 H42 C4 #4 H41 5 20 5 0 108.984 -0.123 0.001 0.000 0.182 C3 C5 #5 N7 20 1 8 0 113.748 4.395 0.035 0.115 0.300 N7 C5 #5 C3 8 1 20 0 113.748 4.395 0.021 0.069 0.300 C3 C5 #5 H51 20 1 5 0 108.768 -2.232 0.035 -0.064 0.327 H51 C5 #5 C3 5 1 20 0 108.768 -2.232 0.006 -0.002 0.069 C3 C5 #5 H52 20 1 5 0 109.650 -1.350 0.035 -0.039 0.327 H52 C5 #5 C3 5 1 20 0 109.650 -1.350 0.004 -0.001 0.069 N7 C5 #5 H51 8 1 5 0 111.956 1.659 0.021 0.031 0.358 H51 C5 #5 N7 5 1 8 0 111.956 1.659 0.006 0.001 0.027 N7 C5 #5 H52 8 1 5 0 108.881 -1.416 0.021 -0.026 0.358 H52 C5 #5 N7 5 1 8 0 108.881 -1.416 0.004 0.000 0.027 H51 C5 #5 H52 5 1 5 0 103.317 -5.519 0.006 -0.009 0.115 H52 C5 #5 H51 5 1 5 0 103.317 -5.519 0.004 -0.006 0.115 C3 C6 #6 N12 20 1 8 0 115.730 6.377 0.049 0.236 0.300 N12 C6 #6 C3 8 1 20 0 115.730 6.377 0.031 0.148 0.300 C3 C6 #6 H61 20 1 5 0 110.970 -0.030 0.049 -0.001 0.327 H61 C6 #6 C3 5 1 20 0 110.970 -0.030 0.007 0.000 0.069 C3 C6 #6 H62 20 1 5 0 106.022 -4.978 0.049 -0.201 0.327 H62 C6 #6 C3 5 1 20 0 106.022 -4.978 0.007 -0.006 0.069 N12 C6 #6 H61 8 1 5 0 110.173 -0.124 0.031 -0.003 0.358 H61 C6 #6 N12 5 1 8 0 110.173 -0.124 0.007 0.000 0.027 N12 C6 #6 H62 8 1 5 0 107.598 -2.699 0.031 -0.075 0.358 H62 C6 #6 N12 5 1 8 0 107.598 -2.699 0.007 -0.001 0.027 H61 C6 #6 H62 5 1 5 0 105.722 -3.114 0.007 -0.006 0.115 H62 C6 #6 H61 5 1 5 0 105.722 -3.114 0.007 -0.006 0.115 C5 N7 #7 C8 1 8 1 0 112.533 5.515 0.021 0.090 0.312 C8 N7 #7 C5 1 8 1 0 112.533 5.515 0.010 0.041 0.312 C5 N7 #7 N9 1 8 45 0 115.990 5.841 0.021 0.091 0.300 N9 N7 #7 C5 45 8 1 0 115.990 5.841 0.023 0.103 0.300 C8 N7 #7 N9 1 8 45 0 115.795 5.646 0.010 0.040 0.300 N9 N7 #7 C8 45 8 1 0 115.795 5.646 0.023 0.099 0.300 N7 C8 #8 H81 8 1 5 0 111.785 1.488 0.010 0.013 0.358 H81 C8 #8 N7 5 1 8 0 111.785 1.488 0.003 0.000 0.027 N7 C8 #8 H82 8 1 5 0 110.948 0.651 0.010 0.006 0.358 H82 C8 #8 N7 5 1 8 0 110.948 0.651 0.003 0.000 0.027 N7 C8 #8 H83 8 1 5 0 111.544 1.247 0.010 0.011 0.358 H83 C8 #8 N7 5 1 8 0 111.544 1.247 0.003 0.000 0.027 H81 C8 #8 H82 5 1 5 0 107.857 -0.979 0.003 -0.001 0.115 H82 C8 #8 H81 5 1 5 0 107.857 -0.979 0.003 -0.001 0.115 H81 C8 #8 H83 5 1 5 0 108.733 -0.103 0.003 0.000 0.115 H83 C8 #8 H81 5 1 5 0 108.733 -0.103 0.003 0.000 0.115 H82 C8 #8 H83 5 1 5 0 105.719 -3.117 0.003 -0.003 0.115 H83 C8 #8 H82 5 1 5 0 105.719 -3.117 0.003 -0.003 0.115 N7 N9 #9 O10 8 45 32 0 116.174 0.479 0.023 0.008 0.300 O10 N9 #9 N7 32 45 8 0 116.174 0.479 0.001 0.000 0.300 N7 N9 #9 O11 8 45 32 0 117.197 1.502 0.023 0.026 0.300 O11 N9 #9 N7 32 45 8 0 117.197 1.502 0.000 0.000 0.300 O10 N9 #9 O11 32 45 32 0 126.600 -1.436 0.001 -0.001 0.300 O11 N9 #9 O10 32 45 32 0 126.600 -1.436 0.000 0.000 0.300 C6 N12 #12 C13 1 8 1 0 109.438 2.420 0.031 0.058 0.312 C13 N12 #12 C6 1 8 1 0 109.438 2.420 0.017 0.032 0.312 C6 N12 #12 N14 1 8 45 0 113.549 3.400 0.031 0.079 0.300 N14 N12 #12 C6 45 8 1 0 113.549 3.400 0.023 0.058 0.300 C13 N12 #12 N14 1 8 45 0 113.591 3.442 0.017 0.043 0.300 N14 N12 #12 C13 45 8 1 0 113.591 3.442 0.023 0.059 0.300 N12 C13 #13 H131 8 1 5 0 112.641 2.344 0.017 0.035 0.358 H131 C13 #13 N12 5 1 8 0 112.641 2.344 0.004 0.001 0.027 N12 C13 #13 H132 8 1 5 0 110.360 0.063 0.017 0.001 0.358 H132 C13 #13 N12 5 1 8 0 110.360 0.063 0.003 0.000 0.027 N12 C13 #13 H133 8 1 5 0 111.042 0.745 0.017 0.011 0.358 H133 C13 #13 N12 5 1 8 0 111.042 0.745 0.004 0.000 0.027 H131 C13 #13 H132 5 1 5 0 107.987 -0.849 0.004 -0.001 0.115 H132 C13 #13 H131 5 1 5 0 107.987 -0.849 0.003 -0.001 0.115 H131 C13 #13 H133 5 1 5 0 108.724 -0.112 0.004 0.000 0.115 H133 C13 #13 H131 5 1 5 0 108.724 -0.112 0.004 0.000 0.115 H132 C13 #13 H133 5 1 5 0 105.809 -3.027 0.003 -0.003 0.115 H133 C13 #13 H132 5 1 5 0 105.809 -3.027 0.004 -0.003 0.115 N12 N14 #14 O15 8 45 32 0 117.833 2.138 0.023 0.036 0.300 O15 N14 #14 N12 32 45 8 0 117.833 2.138 -0.001 -0.001 0.300 N12 N14 #14 O16 8 45 32 0 114.965 -0.730 0.023 -0.012 0.300 O16 N14 #14 N12 32 45 8 0 114.965 -0.730 0.000 0.000 0.300 O15 N14 #14 O16 32 45 32 0 127.189 -0.847 -0.001 0.001 0.300 O16 N14 #14 O15 32 45 32 0 127.189 -0.847 0.000 0.000 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4774 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C5 N7 C8 N9 #9 1 8 1 45 38.153 0.000 0.000 C5 N7 N9 C8 #8 1 8 45 1 -39.405 0.000 0.000 C8 N7 N9 C5 #5 1 8 45 1 39.328 0.000 0.000 N7 N9 O10 O11 #11 8 45 32 32 1.625 0.009 0.150 N7 N9 O11 O10 #10 8 45 32 32 -1.639 0.009 0.150 O10 N9 O11 N7 #7 32 45 32 8 1.816 0.011 0.150 C6 N12 C13 N14 #14 1 8 1 45 -46.186 0.000 0.000 C6 N12 N14 C13 #13 1 8 45 1 47.927 0.000 0.000 C13 N12 N14 C6 #6 1 8 45 1 -47.947 0.000 0.000 N12 N14 O15 O16 #16 8 45 32 32 1.072 0.004 0.150 N12 N14 O16 O15 #15 8 45 32 32 -1.045 0.004 0.150 O15 N14 O16 N12 #12 32 45 32 8 1.190 0.005 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0404 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #2 C3 #3 C4 6 20 20 20 4 18.148 0.000 0.000 0.000 0.000 O1 C2 #2 C3 #3 C5 6 20 20 1 0 138.033 0.159 0.000 0.000 0.200 O1 C2 #2 C3 #3 C6 6 20 20 1 0 -94.222 0.122 0.000 0.000 0.200 O1 C4 #4 C3 #3 C2 6 20 20 20 4 -18.116 0.000 0.000 0.000 0.000 O1 C4 #4 C3 #3 C5 6 20 20 1 0 -133.651 0.176 0.000 0.000 0.200 O1 C4 #4 C3 #3 C6 6 20 20 1 0 89.160 0.096 0.000 0.000 0.200 C2 O1 #1 C4 #4 C3 20 6 20 20 4 19.297 0.000 0.000 0.000 0.000 C2 O1 #1 C4 #4 H41 20 6 20 5 0 138.856 -0.061 0.000 0.000 -0.079 C2 O1 #1 C4 #4 H42 20 6 20 5 0 -100.321 -0.060 0.000 0.000 -0.079 C2 C3 #3 C4 #4 H41 20 20 20 5 0 -131.828 0.269 -0.057 0.000 0.307 C2 C3 #3 C4 #4 H42 20 20 20 5 0 95.534 0.172 -0.057 0.000 0.307 C2 C3 #3 C5 #5 N7 20 20 1 8 0 -49.873 0.024 0.000 0.000 0.350 C2 C3 #3 C5 #5 H51 20 20 1 5 0 75.642 0.057 0.000 0.000 0.361 C2 C3 #3 C5 #5 H52 20 20 1 5 0 -172.047 0.015 0.000 0.000 0.361 C2 C3 #3 C6 #6 N12 20 20 1 8 0 -175.722 0.004 0.000 0.000 0.350 C2 C3 #3 C6 #6 H61 20 20 1 5 0 57.788 0.001 0.000 0.000 0.361 C2 C3 #3 C6 #6 H62 20 20 1 5 0 -56.541 0.003 0.000 0.000 0.361 C3 C2 #2 O1 #1 C4 20 20 6 20 4 -19.272 0.000 0.000 0.000 0.000 C3 C5 #5 N7 #7 C8 20 1 8 1 0 -108.663 0.188 0.000 -0.300 0.500 C3 C5 #5 N7 #7 N9 20 1 8 45 0 114.752 0.243 0.000 -0.300 0.500 C3 C6 #6 N12 #12 C13 20 1 8 1 0 159.225 0.096 0.000 -0.300 0.500 C3 C6 #6 N12 #12 N14 20 1 8 45 0 -72.695 -0.220 0.000 -0.300 0.500 C4 O1 #1 C2 #2 H21 20 6 20 5 0 101.038 -0.061 0.000 0.000 -0.079 C4 O1 #1 C2 #2 H22 20 6 20 5 0 -138.337 -0.062 0.000 0.000 -0.079 C4 C3 #3 C2 #2 H21 20 20 20 5 0 -95.031 0.167 -0.057 0.000 0.307 C4 C3 #3 C2 #2 H22 20 20 20 5 0 132.957 0.264 -0.057 0.000 0.307 C4 C3 #3 C5 #5 N7 20 20 1 8 0 46.672 0.041 0.000 0.000 0.350 C4 C3 #3 C5 #5 H51 20 20 1 5 0 172.187 0.015 0.000 0.000 0.361 C4 C3 #3 C5 #5 H52 20 20 1 5 0 -75.502 0.056 0.000 0.000 0.361 C4 C3 #3 C6 #6 N12 20 20 1 8 0 94.321 0.214 0.000 0.000 0.350 C4 C3 #3 C6 #6 H61 20 20 1 5 0 -32.168 0.160 0.000 0.000 0.361 C4 C3 #3 C6 #6 H62 20 20 1 5 0 -146.498 0.213 0.000 0.000 0.361 C5 C3 #3 C2 #2 H21 1 20 20 5 0 24.855 0.298 0.067 0.081 0.347 C5 C3 #3 C2 #2 H22 1 20 20 5 0 -107.157 0.407 0.067 0.081 0.347 C5 C3 #3 C4 #4 H41 1 20 20 5 0 112.637 0.424 0.067 0.081 0.347 C5 C3 #3 C4 #4 H42 1 20 20 5 0 -20.001 0.335 0.067 0.081 0.347 C5 C3 #3 C6 #6 N12 1 20 1 8 0 -46.146 0.044 0.000 0.000 0.350 C5 C3 #3 C6 #6 H61 1 20 1 5 0 -172.636 0.013 0.000 0.000 0.350 C5 C3 #3 C6 #6 H62 1 20 1 5 0 73.035 0.039 0.000 0.000 0.350 C5 N7 #7 C8 #8 H81 1 8 1 5 0 -72.231 -0.037 0.393 -0.385 0.562 C5 N7 #7 C8 #8 H82 1 8 1 5 0 48.207 0.165 0.393 -0.385 0.562 C5 N7 #7 C8 #8 H83 1 8 1 5 0 165.790 0.057 0.393 -0.385 0.562 C5 N7 #7 N9 #9 O10 1 8 45 32 0 -34.215 1.138 0.000 3.600 0.000 C5 N7 #7 N9 #9 O11 1 8 45 32 0 147.611 1.033 0.000 3.600 0.000 C6 C3 #3 C2 #2 H21 1 20 20 5 0 152.600 0.171 0.067 0.081 0.347 C6 C3 #3 C2 #2 H22 1 20 20 5 0 20.588 0.330 0.067 0.081 0.347 C6 C3 #3 C4 #4 H41 1 20 20 5 0 -24.551 0.300 0.067 0.081 0.347 C6 C3 #3 C4 #4 H42 1 20 20 5 0 -157.190 0.125 0.067 0.081 0.347 C6 C3 #3 C5 #5 N7 1 20 1 8 0 -175.742 0.004 0.000 0.000 0.350 C6 C3 #3 C5 #5 H51 1 20 1 5 0 -50.227 0.022 0.000 0.000 0.350 C6 C3 #3 C5 #5 H52 1 20 1 5 0 62.085 0.001 0.000 0.000 0.350 C6 N12 #12 C13 #13 H131 1 8 1 5 0 60.121 0.005 0.393 -0.385 0.562 C6 N12 #12 C13 #13 H132 1 8 1 5 0 -60.655 0.000 0.393 -0.385 0.562 C6 N12 #12 C13 #13 H133 1 8 1 5 0 -177.662 0.002 0.393 -0.385 0.562 C6 N12 #12 N14 #14 O15 1 8 45 32 0 -107.783 3.264 0.000 3.600 0.000 C6 N12 #12 N14 #14 O16 1 8 45 32 0 73.400 3.306 0.000 3.600 0.000 C8 N7 #7 C5 #5 H51 1 8 1 5 0 127.534 0.375 0.393 -0.385 0.562 C8 N7 #7 C5 #5 H52 1 8 1 5 0 13.935 0.855 0.393 -0.385 0.562 C8 N7 #7 N9 #9 O10 1 8 45 32 0 -169.381 0.122 0.000 3.600 0.000 C8 N7 #7 N9 #9 O11 1 8 45 32 0 12.446 0.167 0.000 3.600 0.000 N9 N7 #7 C5 #5 H51 45 8 1 5 0 -9.052 0.465 0.000 -0.300 0.500 N9 N7 #7 C5 #5 H52 45 8 1 5 0 -122.651 0.285 0.000 -0.300 0.500 N9 N7 #7 C8 #8 H81 45 8 1 5 0 64.444 -0.237 0.000 -0.300 0.500 N9 N7 #7 C8 #8 H82 45 8 1 5 0 -175.118 0.006 0.000 -0.300 0.500 N9 N7 #7 C8 #8 H83 45 8 1 5 0 -57.536 -0.211 0.000 -0.300 0.500 C13 N12 #12 C6 #6 H61 1 8 1 5 0 -73.884 -0.033 0.393 -0.385 0.562 C13 N12 #12 C6 #6 H62 1 8 1 5 0 40.912 0.309 0.393 -0.385 0.562 C13 N12 #12 N14 #14 O15 1 8 45 32 0 18.123 0.348 0.000 3.600 0.000 C13 N12 #12 N14 #14 O16 1 8 45 32 0 -160.694 0.393 0.000 3.600 0.000 N14 N12 #12 C6 #6 H61 45 8 1 5 0 54.196 -0.186 0.000 -0.300 0.500 N14 N12 #12 C6 #6 H62 45 8 1 5 0 168.992 0.029 0.000 -0.300 0.500 N14 N12 #12 C13 #13 H131 45 8 1 5 0 -67.936 -0.236 0.000 -0.300 0.500 N14 N12 #12 C13 #13 H132 45 8 1 5 0 171.289 0.019 0.000 -0.300 0.500 N14 N12 #12 C13 #13 H133 45 8 1 5 0 54.281 -0.187 0.000 -0.300 0.500 TOTAL TORSION STRAIN ENERGY = 16.0224 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -64.065 30.716 69.000 -38.284 -107.235 12.454 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 O1 #1 3.470 -0.041 0.193 -0.234 -9.854 3.771 0.068 C6 #6 O1 #1 2.979 0.498 1.124 -0.627 -11.451 3.771 0.068 N7 #7 O1 #1 3.788 -0.069 0.078 -0.147 23.788 3.827 0.069 N7 #7 C2 #2 3.037 0.872 1.681 -0.810 -11.089 3.984 0.070 N7 #7 C4 #4 3.099 0.652 1.364 -0.712 -10.872 3.984 0.070 N7 #7 C6 #6 3.893 -0.069 0.094 -0.162 -9.089 3.984 0.070 C8 #8 C2 #2 4.229 -0.058 0.027 -0.085 5.404 3.938 0.068 C8 #8 C3 #3 3.471 0.015 0.324 -0.308 0.000 3.938 0.068 C8 #8 C4 #4 3.624 -0.041 0.192 -0.233 6.293 3.938 0.068 N9 #9 C2 #2 3.615 -0.028 0.236 -0.263 24.141 3.984 0.070 N9 #9 C3 #3 3.502 0.021 0.345 -0.324 0.000 3.984 0.070 N9 #9 C4 #4 4.266 -0.060 0.029 -0.089 20.498 3.984 0.070 O10 #10 C2 #2 3.329 0.025 0.349 -0.324 -13.180 3.795 0.069 O10 #10 C3 #3 3.507 -0.045 0.186 -0.231 0.000 3.795 0.069 O10 #10 C5 #5 2.676 2.251 3.568 -1.318 -12.826 3.795 0.069 O10 #10 C8 #8 3.518 -0.048 0.179 -0.226 -9.799 3.795 0.069 O11 #11 C5 #5 3.480 -0.038 0.205 -0.243 -9.907 3.795 0.069 O11 #11 C8 #8 2.603 3.031 4.605 -1.574 -13.183 3.795 0.069 N12 #12 O1 #1 4.244 -0.052 0.018 -0.070 21.262 3.827 0.069 N12 #12 C2 #2 3.891 -0.069 0.094 -0.163 -8.686 3.984 0.070 N12 #12 C4 #4 3.468 0.042 0.387 -0.345 -9.731 3.984 0.070 N12 #12 C5 #5 2.988 1.087 1.987 -0.899 -11.797 3.984 0.070 N12 #12 N7 #7 4.416 -0.057 0.022 -0.079 21.126 4.028 0.072 C13 #13 C3 #3 3.806 -0.065 0.104 -0.169 0.000 3.938 0.068 C13 #13 C5 #5 4.203 -0.059 0.029 -0.088 5.692 3.938 0.068 N14 #14 C2 #2 4.525 -0.047 0.013 -0.060 19.336 3.984 0.070 N14 #14 C3 #3 3.136 0.542 1.201 -0.659 0.000 3.984 0.070 N14 #14 C4 #4 3.441 0.062 0.424 -0.362 25.339 3.984 0.070 N14 #14 C5 #5 3.636 -0.034 0.219 -0.253 25.128 3.984 0.070 O15 #15 C3 #3 4.206 -0.052 0.018 -0.070 0.000 3.795 0.069 O15 #15 C4 #4 4.363 -0.044 0.011 -0.055 -10.091 3.795 0.069 O15 #15 C6 #6 3.229 0.104 0.499 -0.395 -10.663 3.795 0.069 O15 #15 C13 #13 2.584 3.256 4.901 -1.645 -13.273 3.795 0.069 O16 #16 C3 #3 3.010 0.473 1.093 -0.620 0.000 3.795 0.069 O16 #16 C4 #4 3.007 0.481 1.106 -0.625 -14.567 3.795 0.069 O16 #16 C5 #5 3.283 0.056 0.411 -0.354 -13.987 3.795 0.069 O16 #16 C6 #6 2.905 0.813 1.592 -0.780 -11.832 3.795 0.069 O16 #16 N7 #7 4.260 -0.053 0.019 -0.072 21.352 3.850 0.070 O16 #16 C8 #8 4.199 -0.053 0.018 -0.071 -10.973 3.795 0.069 O16 #16 C13 #13 3.476 -0.038 0.207 -0.245 -9.916 3.795 0.069 H21 #17 C4 #4 2.657 0.535 0.935 -0.400 0.000 3.599 0.028 H21 #17 C5 #5 2.815 0.241 0.518 -0.276 0.000 3.599 0.028 H21 #17 C6 #6 3.495 -0.027 0.041 -0.068 0.000 3.599 0.028 H21 #17 N7 #7 2.704 0.537 0.935 -0.398 0.000 3.667 0.028 H21 #17 N9 #9 2.980 0.124 0.337 -0.213 0.000 3.667 0.028 H21 #17 O10 #10 2.707 0.189 0.474 -0.285 0.000 3.368 0.034 H22 #18 C4 #4 2.965 0.096 0.294 -0.198 0.000 3.599 0.028 H22 #18 C5 #5 3.323 -0.018 0.076 -0.095 0.000 3.599 0.028 H22 #18 C6 #6 2.626 0.618 1.049 -0.431 0.000 3.599 0.028 H22 #18 N7 #7 3.917 -0.024 0.012 -0.036 0.000 3.667 0.028 H22 #18 O10 #10 3.696 -0.027 0.010 -0.037 0.000 3.368 0.034 H41 #19 C2 #2 2.959 0.100 0.300 -0.200 0.000 3.599 0.028 H41 #19 C5 #5 3.419 -0.025 0.054 -0.078 0.000 3.599 0.028 H41 #19 C6 #6 2.757 0.328 0.644 -0.316 0.000 3.599 0.028 H41 #19 N12 #12 3.343 -0.013 0.088 -0.101 0.000 3.667 0.028 H41 #19 N14 #14 2.939 0.160 0.393 -0.233 0.000 3.667 0.028 H41 #19 O15 #15 3.656 -0.028 0.012 -0.040 0.000 3.368 0.034 H41 #19 O16 #16 2.543 0.490 0.914 -0.425 0.000 3.368 0.034 H42 #20 C2 #2 2.656 0.538 0.939 -0.401 0.000 3.599 0.028 H42 #20 C5 #5 2.876 0.170 0.410 -0.241 0.000 3.599 0.028 H42 #20 C6 #6 3.561 -0.028 0.032 -0.060 0.000 3.599 0.028 H42 #20 N7 #7 2.786 0.364 0.693 -0.329 0.000 3.667 0.028 H42 #20 C8 #8 2.995 0.076 0.262 -0.185 0.000 3.599 0.028 H42 #20 O16 #16 3.408 -0.034 0.030 -0.064 0.000 3.368 0.034 H42 #20 H21 #17 2.856 -0.020 0.035 -0.056 0.000 2.970 0.022 H51 #21 C2 #2 2.986 0.082 0.271 -0.189 0.000 3.599 0.028 H51 #21 C4 #4 3.577 -0.028 0.030 -0.058 0.000 3.599 0.028 H51 #21 C6 #6 2.723 0.389 0.732 -0.342 0.000 3.599 0.028 H51 #21 C8 #8 3.240 -0.007 0.104 -0.111 0.000 3.599 0.028 H51 #21 N9 #9 2.504 1.272 1.921 -0.649 0.000 3.667 0.028 H51 #21 O10 #10 2.346 1.285 1.997 -0.712 0.000 3.368 0.034 H51 #21 O11 #11 3.608 -0.030 0.014 -0.044 0.000 3.368 0.034 H51 #21 N12 #12 3.095 0.053 0.220 -0.167 0.000 3.667 0.028 H52 #22 C2 #2 3.546 -0.028 0.034 -0.062 0.000 3.599 0.028 H52 #22 C4 #4 3.065 0.041 0.201 -0.160 0.000 3.599 0.028 H52 #22 C6 #6 2.828 0.224 0.493 -0.268 0.000 3.599 0.028 H52 #22 C8 #8 2.424 1.481 2.199 -0.718 0.000 3.599 0.028 H52 #22 N9 #9 3.150 0.030 0.179 -0.149 0.000 3.667 0.028 H52 #22 O10 #10 3.592 -0.030 0.015 -0.045 0.000 3.368 0.034 H52 #22 N12 #12 2.682 0.593 1.012 -0.419 0.000 3.667 0.028 H52 #22 N14 #14 3.096 0.053 0.220 -0.167 0.000 3.667 0.028 H52 #22 O16 #16 2.605 0.349 0.714 -0.364 0.000 3.368 0.034 H61 #23 O1 #1 2.771 0.093 0.324 -0.231 0.000 3.325 0.035 H61 #23 C2 #2 2.756 0.329 0.645 -0.316 0.000 3.599 0.028 H61 #23 C4 #4 2.682 0.475 0.852 -0.377 0.000 3.599 0.028 H61 #23 C5 #5 3.521 -0.028 0.037 -0.065 0.000 3.599 0.028 H61 #23 C13 #13 2.776 0.296 0.598 -0.302 0.000 3.599 0.028 H61 #23 N14 #14 2.638 0.722 1.188 -0.466 0.000 3.667 0.028 H61 #23 O15 #15 3.137 -0.025 0.084 -0.109 0.000 3.368 0.034 H61 #23 O16 #16 3.265 -0.033 0.051 -0.084 0.000 3.368 0.034 H61 #23 H22 #18 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022 H61 #23 H41 #19 2.568 0.018 0.130 -0.111 0.000 2.970 0.022 H62 #24 O1 #1 3.500 -0.032 0.018 -0.050 0.000 3.325 0.035 H62 #24 C2 #2 2.669 0.506 0.894 -0.389 0.000 3.599 0.028 H62 #24 C4 #4 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028 H62 #24 C5 #5 2.871 0.176 0.419 -0.244 0.000 3.599 0.028 H62 #24 C13 #13 2.475 1.200 1.829 -0.629 0.000 3.599 0.028 H62 #24 N14 #14 3.302 -0.007 0.103 -0.110 0.000 3.667 0.028 H62 #24 H22 #18 2.390 0.115 0.292 -0.177 0.000 2.970 0.022 H62 #24 H51 #21 2.604 0.008 0.110 -0.102 0.000 2.970 0.022 H81 #25 C5 #5 2.820 0.234 0.508 -0.273 0.000 3.599 0.028 H81 #25 N9 #9 2.754 0.424 0.778 -0.354 0.000 3.667 0.028 H81 #25 O11 #11 2.749 0.142 0.400 -0.258 0.000 3.368 0.034 H81 #25 H52 #22 2.511 0.039 0.168 -0.129 0.000 2.970 0.022 H82 #26 C3 #3 3.303 -0.016 0.082 -0.098 0.000 3.599 0.028 H82 #26 C4 #4 3.121 0.021 0.163 -0.142 0.000 3.599 0.028 H82 #26 C5 #5 2.623 0.626 1.061 -0.434 0.000 3.599 0.028 H82 #26 N9 #9 3.339 -0.013 0.089 -0.102 0.000 3.667 0.028 H82 #26 O11 #11 3.675 -0.028 0.011 -0.039 0.000 3.368 0.034 H82 #26 O16 #16 3.418 -0.034 0.028 -0.063 0.000 3.368 0.034 H82 #26 H42 #20 2.447 0.073 0.225 -0.152 0.000 2.970 0.022 H82 #26 H52 #22 2.365 0.139 0.328 -0.189 0.000 2.970 0.022 H83 #27 C5 #5 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028 H83 #27 N9 #9 2.701 0.543 0.944 -0.401 0.000 3.667 0.028 H83 #27 O11 #11 2.495 0.630 1.111 -0.481 0.000 3.368 0.034 H131 #28 C6 #6 2.692 0.453 0.821 -0.368 0.000 3.599 0.028 H131 #28 N14 #14 2.762 0.408 0.756 -0.347 0.000 3.667 0.028 H131 #28 O15 #15 2.582 0.397 0.783 -0.386 0.000 3.368 0.034 H131 #28 H61 #23 2.615 0.006 0.104 -0.099 0.000 2.970 0.022 H131 #28 H62 #24 2.767 -0.016 0.052 -0.068 0.000 2.970 0.022 H132 #29 C6 #6 2.662 0.522 0.917 -0.395 0.000 3.599 0.028 H132 #29 N14 #14 3.316 -0.009 0.097 -0.107 0.000 3.667 0.028 H132 #29 O15 #15 3.669 -0.028 0.011 -0.039 0.000 3.368 0.034 H132 #29 H62 #24 2.262 0.273 0.525 -0.252 0.000 2.970 0.022 H133 #30 C6 #6 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028 H133 #30 N14 #14 2.639 0.719 1.184 -0.465 0.000 3.667 0.028 H133 #30 O15 #15 2.614 0.332 0.689 -0.356 0.000 3.368 0.034 H133 #30 O16 #16 3.690 -0.027 0.011 -0.038 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-(O-CHLOROANILINO)-1-METHYLTHIO-2-NITROETHYLENE 981051411 New Structure Name/Conformational Index: DUPHEB RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S CL1 #2 CL C1 #3 C=C C2 #4 C=C C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CR N1 #12 NO2 N2 #13 NC=C O1 #14 O2N O2 #15 O2N H1 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H19 #21 HC H29 #22 HC H39 #23 HC H2 #24 HNCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 CL1 #2 12 C1 #3 2 C2 #4 2 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 1 N1 #12 45 N2 #13 40 O1 #14 32 O2 #15 32 H1 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H19 #21 5 H29 #22 5 H39 #23 5 H2 #24 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N1 #12 0.000 N2 #13 0.000 O1 #14 0.000 O2 #15 0.000 H1 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H19 #21 0.000 H29 #22 0.000 H39 #23 0.000 H2 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.331 CL1 #2 -0.177 C1 #3 0.054 C2 #4 0.201 C3 #5 0.100 C4 #6 0.177 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 0.230 N1 #12 0.836 N2 #13 -0.600 O1 #14 -0.520 O2 #15 -0.520 H1 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 H19 #21 0.000 H29 #22 0.000 H39 #23 0.000 H2 #24 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 31.37987 Bond Stretching 3.29036 Angle Bending 12.57640 Out-of-Plane Bending -0.16775 Stretch-Bend -0.81813 Bond Torsion Rotatable Bonds 11.30761 Ring Bonds 0.07932 Total Torsion 11.38692 Nonbonded vdW Repulsion 57.20078 vdW Attraction -29.53197 Net vdW 27.66881 Electrostatic -22.55676 RMS gradient = 2.41E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #4 15 2 0 1.785 1.720 0.065 1.036 3.896 S1 #1 C9 #11 15 1 0 1.811 1.805 0.006 0.007 2.893 CL1 #2 C4 #6 12 37 0 1.732 1.721 0.011 0.031 3.378 C1 #3 C2 #4 2 2 0 1.348 1.333 0.015 0.157 9.505 C1 #3 N1 #12 2 45 0 1.439 1.430 0.009 0.028 4.725 C1 #3 H1 #16 2 5 0 1.080 1.083 -0.003 0.004 5.170 C2 #4 N2 #13 2 40 0 1.390 1.370 0.020 0.165 6.110 C3 #5 C4 #6 37 37 0 1.413 1.374 0.039 0.562 5.573 C3 #5 C8 #10 37 37 0 1.401 1.374 0.027 0.285 5.573 C3 #5 N2 #13 37 40 0 1.419 1.398 0.021 0.186 6.168 C4 #6 C5 #7 37 37 0 1.398 1.374 0.024 0.227 5.573 C5 #7 C6 #8 37 37 0 1.392 1.374 0.018 0.124 5.573 C5 #7 H5 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #8 C7 #9 37 37 0 1.392 1.374 0.018 0.122 5.573 C6 #8 H6 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #9 C8 #10 37 37 0 1.400 1.374 0.026 0.258 5.573 C7 #9 H7 #19 37 5 0 1.088 1.084 0.004 0.006 5.306 C8 #10 H8 #20 37 5 0 1.085 1.084 0.001 0.001 5.306 C9 #11 H19 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #11 H29 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #11 H39 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 N1 #12 O1 #14 45 32 0 1.239 1.233 0.006 0.021 9.420 N1 #12 O2 #15 45 32 0 1.237 1.233 0.004 0.011 9.420 N2 #13 H2 #24 40 28 0 1.029 1.018 0.011 0.055 6.576 TOTAL BOND STRAIN ENERGY = 3.2904 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C9 2 15 1 0 99.958 97.853 2.105 0.126 1.321 C2 C1 #3 N1 2 2 45 0 122.611 109.231 13.380 4.248 1.194 C2 C1 #3 H1 2 2 5 0 126.986 121.004 5.982 0.402 0.535 N1 C1 #3 H1 45 2 5 0 110.400 107.774 2.626 0.108 0.728 S1 C2 #4 C1 15 2 2 0 111.796 121.553 -9.757 2.075 0.931 S1 C2 #4 N2 15 2 40 0 122.653 128.924 -6.271 0.805 0.895 C1 C2 #4 N2 2 2 40 0 125.392 126.830 -1.438 0.035 0.773 C4 C3 #5 C8 37 37 37 0 117.352 119.977 -2.625 0.103 0.669 C4 C3 #5 N2 37 37 40 0 119.317 121.633 -2.316 0.125 1.045 C8 C3 #5 N2 37 37 40 0 123.273 121.633 1.640 0.061 1.045 CL1 C4 #6 C3 12 37 37 0 120.708 118.495 2.213 0.100 0.950 CL1 C4 #6 C5 12 37 37 0 117.767 118.495 -0.728 0.011 0.950 C3 C4 #6 C5 37 37 37 0 121.525 119.977 1.548 0.035 0.669 C4 C5 #7 C6 37 37 37 0 119.868 119.977 -0.109 0.000 0.669 C4 C5 #7 H5 37 37 5 0 120.426 120.571 -0.145 0.000 0.563 C6 C5 #7 H5 37 37 5 0 119.706 120.571 -0.865 0.009 0.563 C5 C6 #8 C7 37 37 37 0 119.652 119.977 -0.325 0.002 0.669 C5 C6 #8 H6 37 37 5 0 120.166 120.571 -0.405 0.002 0.563 C7 C6 #8 H6 37 37 5 0 120.181 120.571 -0.390 0.002 0.563 C6 C7 #9 C8 37 37 37 0 120.382 119.977 0.405 0.002 0.669 C6 C7 #9 H7 37 37 5 0 119.940 120.571 -0.631 0.005 0.563 C8 C7 #9 H7 37 37 5 0 119.678 120.571 -0.893 0.010 0.563 C3 C8 #10 C7 37 37 37 0 121.219 119.977 1.242 0.022 0.669 C3 C8 #10 H8 37 37 5 0 121.146 120.571 0.575 0.004 0.563 C7 C8 #10 H8 37 37 5 0 117.612 120.571 -2.959 0.110 0.563 S1 C9 #11 H19 15 1 5 0 108.949 109.609 -0.660 0.006 0.576 S1 C9 #11 H29 15 1 5 0 110.620 109.609 1.011 0.013 0.576 S1 C9 #11 H39 15 1 5 0 111.169 109.609 1.560 0.030 0.576 H19 C9 #11 H29 5 1 5 0 108.399 108.836 -0.437 0.002 0.516 H19 C9 #11 H39 5 1 5 0 108.164 108.836 -0.672 0.005 0.516 H29 C9 #11 H39 5 1 5 0 109.463 108.836 0.627 0.004 0.516 C1 N1 #12 O1 2 45 32 0 119.447 118.082 1.365 0.052 1.294 C1 N1 #12 O2 2 45 32 0 115.645 118.082 -2.437 0.171 1.294 O1 N1 #12 O2 32 45 32 0 124.902 128.036 -3.134 0.323 1.467 C2 N2 #13 C3 2 40 37 0 129.810 117.022 12.788 3.425 1.049 C2 N2 #13 H2 2 40 28 0 113.897 111.053 2.844 0.133 0.767 C3 N2 #13 H2 37 40 28 0 109.658 110.288 -0.630 0.006 0.662 TOTAL ANGLE STRAIN ENERGY = 12.5764 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C9 2 15 1 0 99.958 2.105 0.065 0.103 0.300 C9 S1 #1 C2 1 15 2 0 99.958 2.105 0.006 0.009 0.300 C2 C1 #3 N1 2 2 45 0 122.611 13.380 0.015 0.155 0.300 N1 C1 #3 C2 45 2 2 0 122.611 13.380 0.009 0.093 0.300 C2 C1 #3 H1 2 2 5 0 126.986 5.982 0.015 0.048 0.207 H1 C1 #3 C2 5 2 2 0 126.986 5.982 -0.003 -0.007 0.157 N1 C1 #3 H1 45 2 5 0 110.400 2.626 0.009 0.018 0.300 H1 C1 #3 N1 5 2 45 0 110.400 2.626 -0.003 -0.002 0.100 S1 C2 #4 C1 15 2 2 0 111.796 -9.757 0.065 -0.794 0.500 C1 C2 #4 S1 2 2 15 0 111.796 -9.757 0.015 -0.113 0.300 S1 C2 #4 N2 15 2 40 0 122.653 -6.271 0.065 -0.510 0.500 N2 C2 #4 S1 40 2 15 0 122.653 -6.271 0.020 -0.093 0.300 C1 C2 #4 N2 2 2 40 0 125.392 -1.438 0.015 -0.016 0.289 N2 C2 #4 C1 40 2 2 0 125.392 -1.438 0.020 -0.028 0.390 C4 C3 #5 C8 37 37 37 0 117.352 -2.625 0.039 0.105 -0.411 C8 C3 #5 C4 37 37 37 0 117.352 -2.625 0.027 0.074 -0.411 C4 C3 #5 N2 37 37 40 0 119.317 -2.316 0.039 -0.097 0.429 N2 C3 #5 C4 40 37 37 0 119.317 -2.316 0.021 -0.110 0.901 C8 C3 #5 N2 37 37 40 0 123.273 1.640 0.027 0.048 0.429 N2 C3 #5 C8 40 37 37 0 123.273 1.640 0.021 0.078 0.901 CL1 C4 #6 C3 12 37 37 0 120.708 2.213 0.011 0.032 0.500 C3 C4 #6 CL1 37 37 12 0 120.708 2.213 0.039 0.065 0.300 CL1 C4 #6 C5 12 37 37 0 117.767 -0.728 0.011 -0.010 0.500 C5 C4 #6 CL1 37 37 12 0 117.767 -0.728 0.024 -0.013 0.300 C3 C4 #6 C5 37 37 37 0 121.525 1.548 0.039 -0.062 -0.411 C5 C4 #6 C3 37 37 37 0 121.525 1.548 0.024 -0.039 -0.411 C4 C5 #7 C6 37 37 37 0 119.868 -0.109 0.024 0.003 -0.411 C6 C5 #7 C4 37 37 37 0 119.868 -0.109 0.018 0.002 -0.411 C4 C5 #7 H5 37 37 5 0 120.426 -0.145 0.024 -0.002 0.250 H5 C5 #7 C4 5 37 37 0 120.426 -0.145 0.003 0.000 0.279 C6 C5 #7 H5 37 37 5 0 119.706 -0.865 0.018 -0.010 0.250 H5 C5 #7 C6 5 37 37 0 119.706 -0.865 0.003 -0.002 0.279 C5 C6 #8 C7 37 37 37 0 119.652 -0.325 0.018 0.006 -0.411 C7 C6 #8 C5 37 37 37 0 119.652 -0.325 0.018 0.006 -0.411 C5 C6 #8 H6 37 37 5 0 120.166 -0.405 0.018 -0.005 0.250 H6 C6 #8 C5 5 37 37 0 120.166 -0.405 0.003 -0.001 0.279 C7 C6 #8 H6 37 37 5 0 120.181 -0.390 0.018 -0.004 0.250 H6 C6 #8 C7 5 37 37 0 120.181 -0.390 0.003 -0.001 0.279 C6 C7 #9 C8 37 37 37 0 120.382 0.405 0.018 -0.007 -0.411 C8 C7 #9 C6 37 37 37 0 120.382 0.405 0.026 -0.011 -0.411 C6 C7 #9 H7 37 37 5 0 119.940 -0.631 0.018 -0.007 0.250 H7 C7 #9 C6 5 37 37 0 119.940 -0.631 0.004 -0.002 0.279 C8 C7 #9 H7 37 37 5 0 119.678 -0.893 0.026 -0.015 0.250 H7 C7 #9 C8 5 37 37 0 119.678 -0.893 0.004 -0.002 0.279 C3 C8 #10 C7 37 37 37 0 121.219 1.242 0.027 -0.035 -0.411 C7 C8 #10 C3 37 37 37 0 121.219 1.242 0.026 -0.033 -0.411 C3 C8 #10 H8 37 37 5 0 121.146 0.575 0.027 0.010 0.250 H8 C8 #10 C3 5 37 37 0 121.146 0.575 0.001 0.001 0.279 C7 C8 #10 H8 37 37 5 0 117.612 -2.959 0.026 -0.048 0.250 H8 C8 #10 C7 5 37 37 0 117.612 -2.959 0.001 -0.003 0.279 S1 C9 #11 H19 15 1 5 0 108.949 -0.660 0.006 -0.002 0.255 H19 C9 #11 S1 5 1 15 0 108.949 -0.660 0.000 0.000 0.018 S1 C9 #11 H29 15 1 5 0 110.620 1.011 0.006 0.004 0.255 H29 C9 #11 S1 5 1 15 0 110.620 1.011 0.001 0.000 0.018 S1 C9 #11 H39 15 1 5 0 111.169 1.560 0.006 0.006 0.255 H39 C9 #11 S1 5 1 15 0 111.169 1.560 0.000 0.000 0.018 H19 C9 #11 H29 5 1 5 0 108.399 -0.437 0.000 0.000 0.115 H29 C9 #11 H19 5 1 5 0 108.399 -0.437 0.001 0.000 0.115 H19 C9 #11 H39 5 1 5 0 108.164 -0.672 0.000 0.000 0.115 H39 C9 #11 H19 5 1 5 0 108.164 -0.672 0.000 0.000 0.115 H29 C9 #11 H39 5 1 5 0 109.463 0.627 0.001 0.000 0.115 H39 C9 #11 H29 5 1 5 0 109.463 0.627 0.000 0.000 0.115 C1 N1 #12 O1 2 45 32 0 119.447 1.365 0.009 0.009 0.300 O1 N1 #12 C1 32 45 2 0 119.447 1.365 0.006 0.006 0.300 C1 N1 #12 O2 2 45 32 0 115.645 -2.437 0.009 -0.017 0.300 O2 N1 #12 C1 32 45 2 0 115.645 -2.437 0.004 -0.007 0.300 O1 N1 #12 O2 32 45 32 0 124.902 -3.134 0.006 -0.013 0.300 O2 N1 #12 O1 32 45 32 0 124.902 -3.134 0.004 -0.009 0.300 C2 N2 #13 C3 2 40 37 0 129.810 12.788 0.020 0.190 0.300 C3 N2 #13 C2 37 40 2 0 129.810 12.788 0.021 0.201 0.300 C2 N2 #13 H2 2 40 28 0 113.897 2.844 0.020 0.048 0.342 H2 N2 #13 C2 28 40 2 0 113.897 2.844 0.011 0.012 0.156 C3 N2 #13 H2 37 40 28 0 109.658 -0.630 0.021 -0.014 0.423 H2 N2 #13 C3 28 40 37 0 109.658 -0.630 0.011 -0.003 0.186 TOTAL STRETCH-BEND STRAIN ENERGY = -0.8181 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N1 H1 #16 2 2 45 5 0.522 0.000 0.020 C2 C1 H1 N1 #12 2 2 5 45 -0.550 0.000 0.020 N1 C1 H1 C2 #4 45 2 5 2 0.469 0.000 0.020 S1 C2 C1 N2 #13 15 2 2 40 3.675 0.006 0.020 S1 C2 N2 C1 #3 15 2 40 2 -4.053 0.007 0.020 C1 C2 N2 S1 #1 2 2 40 15 4.187 0.008 0.020 C4 C3 C8 N2 #13 37 37 37 40 2.323 0.005 0.046 C4 C3 N2 C8 #10 37 37 40 37 -2.366 0.006 0.046 C8 C3 N2 C4 #6 37 37 40 37 2.468 0.006 0.046 CL1 C4 C3 C5 #7 12 37 37 37 0.081 0.000 0.035 CL1 C4 C5 C3 #5 12 37 37 37 -0.079 0.000 0.035 C3 C4 C5 CL1 #2 37 37 37 12 0.081 0.000 0.035 C4 C5 C6 H5 #17 37 37 37 5 -0.080 0.000 0.015 C4 C5 H5 C6 #8 37 37 5 37 0.080 0.000 0.015 C6 C5 H5 C4 #6 37 37 5 37 -0.079 0.000 0.015 C5 C6 C7 H6 #18 37 37 37 5 0.112 0.000 0.015 C5 C6 H6 C7 #9 37 37 5 37 -0.113 0.000 0.015 C7 C6 H6 C5 #7 37 37 5 37 0.113 0.000 0.015 C6 C7 C8 H7 #19 37 37 37 5 0.178 0.000 0.015 C6 C7 H7 C8 #10 37 37 5 37 -0.177 0.000 0.015 C8 C7 H7 C6 #8 37 37 5 37 0.177 0.000 0.015 C3 C8 C7 H8 #20 37 37 37 5 -1.519 0.001 0.015 C3 C8 H8 C7 #9 37 37 5 37 1.517 0.001 0.015 C7 C8 H8 C3 #5 37 37 5 37 -1.466 0.001 0.015 C1 N1 O1 O2 #15 2 45 32 32 -0.768 0.002 0.150 C1 N1 O2 O1 #14 2 45 32 32 0.742 0.002 0.150 O1 N1 O2 C1 #3 32 45 32 2 -0.815 0.002 0.150 C2 N2 C3 H2 #24 2 40 37 28 28.956 -0.092 -0.005 C2 N2 H2 C3 #5 2 40 28 37 -24.002 -0.063 -0.005 C3 N2 H2 C2 #4 37 40 28 2 23.261 -0.059 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1677 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #4 C1 #3 N1 15 2 2 45 0 -177.363 0.025 0.000 12.000 0.000 S1 C2 #4 C1 #3 H1 15 2 2 5 0 3.290 0.040 0.000 12.000 0.000 S1 C2 #4 N2 #13 C3 15 2 40 37 0 -47.030 1.981 0.000 3.700 0.000 S1 C2 #4 N2 #13 H2 15 2 40 28 0 164.943 0.250 0.000 3.700 0.000 CL1 C4 #6 C3 #5 C8 12 37 37 37 0 179.584 0.000 0.000 7.000 0.000 CL1 C4 #6 C3 #5 N2 12 37 37 40 0 2.249 0.011 0.000 7.000 0.000 CL1 C4 #6 C5 #7 C6 12 37 37 37 0 -179.798 0.000 0.000 7.000 0.000 CL1 C4 #6 C5 #7 H5 12 37 37 5 0 0.110 0.000 0.000 7.000 0.000 C1 C2 #4 S1 #1 C9 2 2 15 1 0 129.794 0.840 0.000 1.423 0.000 C1 C2 #4 N2 #13 C3 2 2 40 37 0 137.944 1.660 0.000 3.700 0.000 C1 C2 #4 N2 #13 H2 2 2 40 28 0 -10.083 -0.379 0.000 3.756 -0.530 C2 S1 #1 C9 #11 H19 2 15 1 5 0 -172.262 0.016 0.000 0.000 0.400 C2 S1 #1 C9 #11 H29 2 15 1 5 0 -53.202 0.013 0.000 0.000 0.400 C2 S1 #1 C9 #11 H39 2 15 1 5 0 68.633 0.020 0.000 0.000 0.400 C2 C1 #3 N1 #12 O1 2 2 45 32 0 6.959 0.032 0.000 2.212 0.000 C2 C1 #3 N1 #12 O2 2 2 45 32 0 -173.893 0.025 0.000 2.212 0.000 C2 N2 #13 C3 #5 C4 2 40 37 37 0 171.257 0.092 0.000 4.000 0.000 C2 N2 #13 C3 #5 C8 2 40 37 37 0 -5.913 0.042 0.000 4.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.294 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.798 0.000 0.000 7.000 0.000 C3 C8 #10 C7 #9 C6 37 37 37 37 0 -0.337 0.000 0.000 7.000 0.000 C3 C8 #10 C7 #9 H7 37 37 37 5 0 179.458 0.001 0.000 7.000 0.000 C4 C3 #5 C8 #10 C7 37 37 37 37 0 0.529 0.001 0.000 7.000 0.000 C4 C3 #5 C8 #10 H8 37 37 37 5 0 178.755 0.003 0.000 7.000 0.000 C4 C3 #5 N2 #13 H2 37 37 40 28 0 -39.681 2.567 0.715 2.628 3.355 C4 C5 #7 C6 #8 C7 37 37 37 37 0 -0.080 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 H6 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 C8 37 37 37 37 0 -0.510 0.001 0.000 7.000 0.000 C5 C4 #6 C3 #5 N2 37 37 37 40 0 -177.846 0.010 0.000 7.000 0.000 C5 C6 #8 C7 #9 C8 37 37 37 37 0 0.100 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 H7 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 H8 37 37 37 5 0 -178.623 0.004 0.000 7.000 0.000 C7 C6 #8 C5 #7 H5 37 37 37 5 0 -179.988 0.000 0.000 7.000 0.000 C7 C8 #10 C3 #5 N2 37 37 37 40 0 177.751 0.011 0.000 7.000 0.000 C8 C3 #5 N2 #13 H2 37 37 40 28 0 143.150 3.283 0.715 2.628 3.355 C8 C7 #9 C6 #8 H6 37 37 37 5 0 179.970 0.000 0.000 7.000 0.000 C9 S1 #1 C2 #4 N2 1 15 2 40 0 -45.840 0.732 0.000 1.423 0.000 N1 C1 #3 C2 #4 N2 45 2 2 40 0 -1.873 0.013 0.000 12.000 0.000 N2 C2 #4 C1 #3 H1 40 2 2 5 0 178.780 0.005 0.000 12.000 0.000 N2 C3 #5 C8 #10 H8 40 37 37 5 0 -4.024 0.034 0.000 7.000 0.000 O1 N1 #12 C1 #3 H1 32 45 2 5 0 -173.598 0.028 0.000 2.225 0.000 O2 N1 #12 C1 #3 H1 32 45 2 5 0 5.550 0.021 0.000 2.225 0.000 H5 C5 #7 C6 #8 H6 5 37 37 5 0 0.142 0.000 0.000 7.000 0.000 H6 C6 #8 C7 #9 H7 5 37 37 5 0 0.176 0.000 0.000 7.000 0.000 H7 C7 #9 C8 #10 H8 5 37 37 5 0 1.172 0.003 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 11.3869 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 16.420 27.669 57.201 -29.532 -22.557 11.308 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 CL1 #2 4.354 -0.125 0.072 -0.197 -2.683 4.142 0.136 C3 #5 S1 #1 3.442 0.742 1.851 -1.110 -2.361 4.286 0.134 C3 #5 C1 #3 3.695 0.016 0.324 -0.309 0.362 4.193 0.068 C4 #6 S1 #1 4.732 -0.103 0.037 -0.140 -4.069 4.286 0.134 C4 #6 C1 #3 4.845 -0.042 0.010 -0.052 0.653 4.193 0.068 C4 #6 C2 #4 3.776 -0.018 0.250 -0.268 2.316 4.193 0.068 C6 #8 CL1 #2 3.989 -0.129 0.220 -0.349 1.637 4.142 0.136 C6 #8 C3 #5 2.830 3.498 5.207 -1.710 -1.297 4.193 0.068 C7 #9 S1 #1 4.659 -0.109 0.045 -0.155 3.501 4.286 0.134 C7 #9 CL1 #2 4.508 -0.111 0.045 -0.156 1.934 4.142 0.136 C7 #9 C2 #4 4.477 -0.059 0.029 -0.088 -2.212 4.193 0.068 C7 #9 C4 #6 2.777 4.214 6.143 -1.929 -2.339 4.193 0.068 C8 #10 S1 #1 3.410 0.874 2.053 -1.180 4.766 4.286 0.134 C8 #10 CL1 #2 4.016 -0.132 0.202 -0.334 1.626 4.142 0.136 C8 #10 C1 #3 4.249 -0.067 0.057 -0.124 -0.630 4.193 0.068 C8 #10 C2 #4 3.081 1.368 2.363 -0.995 -2.398 4.193 0.068 C8 #10 C5 #7 2.788 4.048 5.927 -1.879 1.974 4.193 0.068 C9 #11 C1 #3 3.789 -0.048 0.166 -0.214 0.812 4.075 0.067 C9 #11 C3 #5 3.587 0.018 0.323 -0.305 2.100 4.075 0.067 C9 #11 C4 #6 4.501 -0.051 0.018 -0.069 2.971 4.075 0.067 C9 #11 C8 #10 3.811 -0.051 0.154 -0.206 -2.967 4.075 0.067 N1 #12 S1 #1 3.999 -0.118 0.261 -0.379 -17.011 4.215 0.134 N1 #12 C3 #5 4.177 -0.068 0.057 -0.126 6.565 4.115 0.069 N2 #13 CL1 #2 3.003 2.106 3.876 -1.770 8.662 3.995 0.139 N2 #13 C5 #7 3.736 -0.042 0.190 -0.232 5.920 4.055 0.068 N2 #13 C6 #8 4.248 -0.063 0.037 -0.100 6.954 4.055 0.068 N2 #13 C7 #9 3.758 -0.046 0.177 -0.223 5.887 4.055 0.068 N2 #13 C9 #11 3.123 0.435 1.040 -0.605 -10.832 3.914 0.070 N2 #13 N1 #12 2.930 1.337 2.348 -1.011 -41.898 3.962 0.072 O1 #14 S1 #1 4.535 -0.089 0.030 -0.119 12.467 4.075 0.120 O1 #14 CL1 #2 4.056 -0.126 0.078 -0.204 7.443 3.888 0.135 O1 #14 C2 #4 2.779 2.188 3.446 -1.258 -9.203 3.955 0.064 O1 #14 C3 #5 3.737 -0.055 0.132 -0.186 -4.559 3.955 0.064 O1 #14 C4 #6 4.326 -0.051 0.020 -0.071 -6.985 3.955 0.064 O1 #14 N2 #13 2.631 2.607 4.070 -1.462 38.638 3.767 0.072 O2 #15 S1 #1 4.849 -0.064 0.012 -0.076 11.666 4.075 0.120 O2 #15 C2 #4 3.514 0.002 0.279 -0.278 -7.304 3.955 0.064 O2 #15 N2 #13 4.155 -0.056 0.020 -0.076 24.639 3.767 0.072 H1 #16 S1 #1 2.778 1.412 2.248 -0.836 -4.373 3.929 0.044 H1 #16 N2 #13 3.441 -0.028 0.046 -0.075 -6.421 3.563 0.030 H1 #16 O1 #14 3.199 -0.030 0.066 -0.096 -5.978 3.368 0.034 H1 #16 O2 #15 2.355 1.230 1.923 -0.693 -8.076 3.368 0.034 H5 #17 CL1 #2 2.819 0.693 1.318 -0.625 -2.304 3.713 0.053 H5 #17 C3 #5 3.436 -0.009 0.084 -0.094 1.072 3.793 0.025 H5 #17 C7 #9 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H5 #17 C8 #10 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H6 #18 C3 #5 3.917 -0.024 0.016 -0.040 1.256 3.793 0.025 H6 #18 C4 #6 3.402 -0.005 0.095 -0.100 1.915 3.793 0.025 H6 #18 C8 #10 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025 H6 #18 H5 #17 2.477 0.056 0.196 -0.140 2.218 2.970 0.022 H7 #19 C3 #5 3.420 -0.007 0.089 -0.096 1.077 3.793 0.025 H7 #19 C4 #6 3.865 -0.024 0.019 -0.043 2.252 3.793 0.025 H7 #19 C5 #7 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H7 #19 H6 #18 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H8 #20 S1 #1 2.826 1.161 1.910 -0.749 -5.733 3.929 0.044 H8 #20 C1 #3 3.892 -0.024 0.018 -0.042 0.687 3.793 0.025 H8 #20 C2 #4 2.834 0.403 0.727 -0.325 3.472 3.793 0.025 H8 #20 C4 #6 3.405 -0.005 0.094 -0.099 1.914 3.793 0.025 H8 #20 C5 #7 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H8 #20 C6 #8 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025 H8 #20 C9 #11 3.659 -0.028 0.023 -0.050 3.089 3.599 0.028 H8 #20 N2 #13 2.754 0.305 0.620 -0.315 -7.993 3.563 0.030 H8 #20 H7 #19 2.442 0.077 0.230 -0.154 2.249 2.970 0.022 H19 #21 C2 #4 3.726 -0.024 0.031 -0.055 0.000 3.793 0.025 H29 #22 C1 #3 3.701 -0.024 0.034 -0.058 0.000 3.793 0.025 H29 #22 C2 #4 2.873 0.335 0.632 -0.297 0.000 3.793 0.025 H29 #22 C3 #5 3.939 -0.023 0.015 -0.038 0.000 3.793 0.025 H29 #22 N2 #13 3.194 -0.005 0.116 -0.121 0.000 3.563 0.030 H39 #23 C2 #4 3.024 0.155 0.369 -0.214 0.000 3.793 0.025 H39 #23 C3 #5 2.979 0.198 0.434 -0.236 0.000 3.793 0.025 H39 #23 C4 #6 3.706 -0.024 0.033 -0.057 0.000 3.793 0.025 H39 #23 C7 #9 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025 H39 #23 C8 #10 3.186 0.053 0.206 -0.153 0.000 3.793 0.025 H39 #23 N2 #13 2.922 0.111 0.327 -0.216 0.000 3.563 0.030 H2 #24 CL1 #2 2.607 -0.032 0.046 -0.078 -8.849 2.681 0.032 H2 #24 C1 #3 2.598 0.383 0.742 -0.360 2.046 3.403 0.031 H2 #24 C4 #6 2.580 0.423 0.800 -0.377 6.705 3.403 0.031 H2 #24 C8 #10 3.248 -0.028 0.057 -0.085 -4.531 3.403 0.031 H2 #24 N1 #12 2.552 0.377 0.749 -0.372 42.661 3.321 0.034 H2 #24 O1 #14 1.868 0.295 0.537 -0.242 -36.003 2.494 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-PHENYLSULFONYL-PYRROLE 981051411 New Structure Name/Conformational Index: DUPTAJ RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL C2 #2 C5A C3 #3 C5B C4 #4 C5B C5 #5 C5A S6 #6 SO2N O7 #7 O2S O8 #8 O2S C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB C13 #13 CB C14 #14 CB H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H10 #19 HC H11 #20 HC H12 #21 HC H13 #22 HC H14 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 C2 #2 63 C3 #3 64 C4 #4 64 C5 #5 63 S6 #6 18 O7 #7 32 O8 #8 32 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 C13 #13 37 C14 #14 37 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H10 #19 5 H11 #20 5 H12 #21 5 H13 #22 5 H14 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 S6 #6 0.000 O7 #7 0.000 O8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.317 C2 #2 -0.302 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.302 S6 #6 1.295 O7 #7 -0.650 O8 #8 -0.650 C9 #9 -0.009 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150 C13 #13 -0.150 C14 #14 -0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.150 H10 #19 0.150 H11 #20 0.150 H12 #21 0.150 H13 #22 0.150 H14 #23 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 113.43680 Bond Stretching 1.25562 Angle Bending 6.64220 Out-of-Plane Bending 0.10151 Stretch-Bend 0.48314 Bond Torsion Rotatable Bonds -2.71450 Ring Bonds 0.31949 Total Torsion -2.39501 Nonbonded vdW Repulsion 38.15341 vdW Attraction -21.60694 Net vdW 16.54647 Electrostatic 90.80288 RMS gradient = 2.81E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 39 63 0 1.371 1.364 0.007 0.020 6.301 N1 #1 C5 #5 39 63 0 1.371 1.364 0.007 0.021 6.301 N1 #1 S6 #6 39 18 0 1.702 1.693 0.009 0.020 3.504 C2 #2 C3 #3 63 64 0 1.380 1.377 0.003 0.004 7.118 C2 #2 H2 #15 63 5 0 1.083 1.080 0.003 0.003 5.531 C3 #3 C4 #4 64 64 0 1.420 1.418 0.002 0.001 4.313 C3 #3 H3 #16 64 5 0 1.083 1.080 0.003 0.004 5.506 C4 #4 C5 #5 64 63 0 1.380 1.377 0.003 0.004 7.118 C4 #4 H4 #17 64 5 0 1.083 1.080 0.003 0.004 5.506 C5 #5 H5 #18 63 5 0 1.083 1.080 0.003 0.003 5.531 S6 #6 O7 #7 18 32 0 1.451 1.450 0.001 0.001 10.748 S6 #6 O8 #8 18 32 0 1.451 1.450 0.001 0.000 10.748 S6 #6 C9 #9 18 37 0 1.771 1.770 0.001 0.000 3.281 C9 #9 C10 #10 37 37 0 1.398 1.374 0.024 0.223 5.573 C9 #9 C14 #14 37 37 0 1.398 1.374 0.024 0.222 5.573 C10 #10 C11 #11 37 37 0 1.395 1.374 0.021 0.163 5.573 C10 #10 H10 #19 37 5 0 1.088 1.084 0.004 0.006 5.306 C11 #11 C12 #12 37 37 0 1.396 1.374 0.022 0.186 5.573 C11 #11 H11 #20 37 5 0 1.088 1.084 0.004 0.005 5.306 C12 #12 C13 #13 37 37 0 1.396 1.374 0.022 0.185 5.573 C12 #12 H12 #21 37 5 0 1.088 1.084 0.004 0.005 5.306 C13 #13 C14 #14 37 37 0 1.395 1.374 0.021 0.164 5.573 C13 #13 H13 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C14 #14 H14 #23 37 5 0 1.088 1.084 0.004 0.006 5.306 TOTAL BOND STRAIN ENERGY = 1.2556 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C5 63 39 63 0 110.455 109.599 0.856 0.018 1.152 C2 N1 #1 S6 63 39 18 0 124.405 117.061 7.344 1.243 1.108 C5 N1 #1 S6 63 39 18 0 124.401 117.061 7.340 1.241 1.108 N1 C2 #2 C3 39 63 64 0 107.192 107.255 -0.063 0.000 0.813 N1 C2 #2 H2 39 63 5 0 121.445 121.127 0.318 0.001 0.617 C3 C2 #2 H2 64 63 5 0 131.354 131.721 -0.367 0.002 0.577 C2 C3 #3 C4 63 64 64 0 107.543 108.239 -0.696 0.009 0.866 C2 C3 #3 H3 63 64 5 0 125.719 126.170 -0.451 0.002 0.501 C4 C3 #3 H3 64 64 5 0 126.735 127.405 -0.670 0.005 0.546 C3 C4 #4 C5 64 64 63 0 107.547 108.239 -0.692 0.009 0.866 C3 C4 #4 H4 64 64 5 0 126.728 127.405 -0.677 0.006 0.546 C5 C4 #4 H4 63 64 5 0 125.723 126.170 -0.447 0.002 0.501 N1 C5 #5 C4 39 63 64 0 107.189 107.255 -0.066 0.000 0.813 N1 C5 #5 H5 39 63 5 0 121.450 121.127 0.323 0.001 0.617 C4 C5 #5 H5 64 63 5 0 131.351 131.721 -0.370 0.002 0.577 N1 S6 #6 O7 39 18 32 0 105.849 101.600 4.249 0.693 1.804 N1 S6 #6 O8 39 18 32 0 105.845 101.600 4.245 0.692 1.804 N1 S6 #6 C9 39 18 37 0 103.220 99.854 3.366 0.341 1.404 O7 S6 #6 O8 32 18 32 0 122.319 120.924 1.395 0.066 1.569 O7 S6 #6 C9 32 18 37 0 108.943 105.280 3.663 0.429 1.497 O8 S6 #6 C9 32 18 37 0 108.945 105.280 3.665 0.430 1.497 S6 C9 #9 C10 18 37 37 0 119.603 113.991 5.612 0.683 1.029 S6 C9 #9 C14 18 37 37 0 119.607 113.991 5.616 0.684 1.029 C10 C9 #9 C14 37 37 37 0 120.779 119.977 0.802 0.009 0.669 C9 C10 #10 C11 37 37 37 0 119.407 119.977 -0.570 0.005 0.669 C9 C10 #10 H10 37 37 5 0 121.048 120.571 0.477 0.003 0.563 C11 C10 #10 H10 37 37 5 0 119.544 120.571 -1.027 0.013 0.563 C10 C11 #11 C12 37 37 37 0 120.057 119.977 0.080 0.000 0.669 C10 C11 #11 H11 37 37 5 0 120.035 120.571 -0.536 0.004 0.563 C12 C11 #11 H11 37 37 5 0 119.907 120.571 -0.664 0.005 0.563 C11 C12 #12 C13 37 37 37 0 120.285 119.977 0.308 0.001 0.669 C11 C12 #12 H12 37 37 5 0 119.859 120.571 -0.712 0.006 0.563 C13 C12 #12 H12 37 37 5 0 119.855 120.571 -0.716 0.006 0.563 C12 C13 #13 C14 37 37 37 0 120.057 119.977 0.080 0.000 0.669 C12 C13 #13 H13 37 37 5 0 119.910 120.571 -0.661 0.005 0.563 C14 C13 #13 H13 37 37 5 0 120.032 120.571 -0.539 0.004 0.563 C9 C14 #14 C13 37 37 37 0 119.407 119.977 -0.570 0.005 0.669 C9 C14 #14 H14 37 37 5 0 121.046 120.571 0.475 0.003 0.563 C13 C14 #14 H14 37 37 5 0 119.546 120.571 -1.025 0.013 0.563 TOTAL ANGLE STRAIN ENERGY = 6.6422 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C5 63 39 63 0 110.455 0.856 0.007 0.007 0.469 C5 N1 #1 C2 63 39 63 0 110.455 0.856 0.007 0.007 0.469 C2 N1 #1 S6 63 39 18 0 124.405 7.344 0.007 0.037 0.300 S6 N1 #1 C2 18 39 63 0 124.405 7.344 0.009 0.082 0.500 C5 N1 #1 S6 63 39 18 0 124.401 7.340 0.007 0.038 0.300 S6 N1 #1 C5 18 39 63 0 124.401 7.340 0.009 0.082 0.500 N1 C2 #2 C3 39 63 64 0 107.192 -0.063 0.007 0.000 0.422 C3 C2 #2 N1 64 63 39 0 107.192 -0.063 0.003 0.000 0.409 N1 C2 #2 H2 39 63 5 0 121.445 0.318 0.007 0.004 0.654 H2 C2 #2 N1 5 63 39 0 121.445 0.318 0.003 0.000 0.009 C3 C2 #2 H2 64 63 5 0 131.354 -0.367 0.003 -0.001 0.370 H2 C2 #2 C3 5 63 64 0 131.354 -0.367 0.003 0.000 0.055 C2 C3 #3 C4 63 64 64 0 107.543 -0.696 0.003 -0.001 0.206 C4 C3 #3 C2 64 64 63 0 107.543 -0.696 0.002 0.000 0.030 C2 C3 #3 H3 63 64 5 0 125.719 -0.451 0.003 -0.001 0.345 H3 C3 #3 C2 5 64 63 0 125.719 -0.451 0.003 0.000 0.086 C4 C3 #3 H3 64 64 5 0 126.735 -0.670 0.002 -0.001 0.369 H3 C3 #3 C4 5 64 64 0 126.735 -0.670 0.003 0.000 0.085 C3 C4 #4 C5 64 64 63 0 107.547 -0.692 0.002 0.000 0.030 C5 C4 #4 C3 63 64 64 0 107.547 -0.692 0.003 -0.001 0.206 C3 C4 #4 H4 64 64 5 0 126.728 -0.677 0.002 -0.001 0.369 H4 C4 #4 C3 5 64 64 0 126.728 -0.677 0.003 0.000 0.085 C5 C4 #4 H4 63 64 5 0 125.723 -0.447 0.003 -0.001 0.345 H4 C4 #4 C5 5 64 63 0 125.723 -0.447 0.003 0.000 0.086 N1 C5 #5 C4 39 63 64 0 107.189 -0.066 0.007 0.000 0.422 C4 C5 #5 N1 64 63 39 0 107.189 -0.066 0.003 0.000 0.409 N1 C5 #5 H5 39 63 5 0 121.450 0.323 0.007 0.004 0.654 H5 C5 #5 N1 5 63 39 0 121.450 0.323 0.003 0.000 0.009 C4 C5 #5 H5 64 63 5 0 131.351 -0.370 0.003 -0.001 0.370 H5 C5 #5 C4 5 63 64 0 131.351 -0.370 0.003 0.000 0.055 N1 S6 #6 O7 39 18 32 0 105.849 4.249 0.009 0.029 0.300 O7 S6 #6 N1 32 18 39 0 105.849 4.249 0.001 0.003 0.300 N1 S6 #6 O8 39 18 32 0 105.845 4.245 0.009 0.029 0.300 O8 S6 #6 N1 32 18 39 0 105.845 4.245 0.001 0.003 0.300 N1 S6 #6 C9 39 18 37 0 103.220 3.366 0.009 0.023 0.300 C9 S6 #6 N1 37 18 39 0 103.220 3.366 0.001 0.003 0.300 O7 S6 #6 O8 32 18 32 0 122.319 1.395 0.001 0.001 0.404 O8 S6 #6 O7 32 18 32 0 122.319 1.395 0.001 0.001 0.404 O7 S6 #6 C9 32 18 37 0 108.943 3.663 0.001 0.002 0.300 C9 S6 #6 O7 37 18 32 0 108.943 3.663 0.001 0.003 0.300 O8 S6 #6 C9 32 18 37 0 108.945 3.665 0.001 0.002 0.300 C9 S6 #6 O8 37 18 32 0 108.945 3.665 0.001 0.003 0.300 S6 C9 #9 C10 18 37 37 0 119.603 5.612 0.001 0.008 0.500 C10 C9 #9 S6 37 37 18 0 119.603 5.612 0.024 0.102 0.300 S6 C9 #9 C14 18 37 37 0 119.607 5.616 0.001 0.008 0.500 C14 C9 #9 S6 37 37 18 0 119.607 5.616 0.024 0.102 0.300 C10 C9 #9 C14 37 37 37 0 120.779 0.802 0.024 -0.020 -0.411 C14 C9 #9 C10 37 37 37 0 120.779 0.802 0.024 -0.020 -0.411 C9 C10 #10 C11 37 37 37 0 119.407 -0.570 0.024 0.014 -0.411 C11 C10 #10 C9 37 37 37 0 119.407 -0.570 0.021 0.012 -0.411 C9 C10 #10 H10 37 37 5 0 121.048 0.477 0.024 0.007 0.250 H10 C10 #10 C9 5 37 37 0 121.048 0.477 0.004 0.001 0.279 C11 C10 #10 H10 37 37 5 0 119.544 -1.027 0.021 -0.013 0.250 H10 C10 #10 C11 5 37 37 0 119.544 -1.027 0.004 -0.003 0.279 C10 C11 #11 C12 37 37 37 0 120.057 0.080 0.021 -0.002 -0.411 C12 C11 #11 C10 37 37 37 0 120.057 0.080 0.022 -0.002 -0.411 C10 C11 #11 H11 37 37 5 0 120.035 -0.536 0.021 -0.007 0.250 H11 C11 #11 C10 5 37 37 0 120.035 -0.536 0.004 -0.001 0.279 C12 C11 #11 H11 37 37 5 0 119.907 -0.664 0.022 -0.009 0.250 H11 C11 #11 C12 5 37 37 0 119.907 -0.664 0.004 -0.002 0.279 C11 C12 #12 C13 37 37 37 0 120.285 0.308 0.022 -0.007 -0.411 C13 C12 #12 C11 37 37 37 0 120.285 0.308 0.022 -0.007 -0.411 C11 C12 #12 H12 37 37 5 0 119.859 -0.712 0.022 -0.010 0.250 H12 C12 #12 C11 5 37 37 0 119.859 -0.712 0.004 -0.002 0.279 C13 C12 #12 H12 37 37 5 0 119.855 -0.716 0.022 -0.010 0.250 H12 C12 #12 C13 5 37 37 0 119.855 -0.716 0.004 -0.002 0.279 C12 C13 #13 C14 37 37 37 0 120.057 0.080 0.022 -0.002 -0.411 C14 C13 #13 C12 37 37 37 0 120.057 0.080 0.021 -0.002 -0.411 C12 C13 #13 H13 37 37 5 0 119.910 -0.661 0.022 -0.009 0.250 H13 C13 #13 C12 5 37 37 0 119.910 -0.661 0.004 -0.002 0.279 C14 C13 #13 H13 37 37 5 0 120.032 -0.539 0.021 -0.007 0.250 H13 C13 #13 C14 5 37 37 0 120.032 -0.539 0.004 -0.001 0.279 C9 C14 #14 C13 37 37 37 0 119.407 -0.570 0.024 0.014 -0.411 C13 C14 #14 C9 37 37 37 0 119.407 -0.570 0.021 0.012 -0.411 C9 C14 #14 H14 37 37 5 0 121.046 0.475 0.024 0.007 0.250 H14 C14 #14 C9 5 37 37 0 121.046 0.475 0.004 0.001 0.279 C13 C14 #14 H14 37 37 5 0 119.546 -1.025 0.021 -0.013 0.250 H14 C14 #14 C13 5 37 37 0 119.546 -1.025 0.004 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4831 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C5 S6 #6 63 39 63 18 -7.823 0.027 0.020 C2 N1 S6 C5 #5 63 39 18 63 8.892 0.035 0.020 C5 N1 S6 C2 #2 63 39 18 63 -8.892 0.035 0.020 N1 C2 C3 H2 #15 39 63 64 5 -0.833 0.000 0.019 N1 C2 H2 C3 #3 39 63 5 64 0.933 0.000 0.019 C3 C2 H2 N1 #1 64 63 5 39 -1.060 0.000 0.019 C2 C3 C4 H3 #16 63 64 64 5 0.394 0.000 0.006 C2 C3 H3 C4 #4 63 64 5 64 -0.463 0.000 0.006 C4 C3 H3 C2 #2 64 64 5 63 0.469 0.000 0.006 C3 C4 C5 H4 #17 64 64 63 5 0.397 0.000 0.006 C3 C4 H4 C5 #5 64 64 5 63 -0.472 0.000 0.006 C5 C4 H4 C3 #3 63 64 5 64 0.466 0.000 0.006 N1 C5 C4 H5 #18 39 63 64 5 0.835 0.000 0.019 N1 C5 H5 C4 #4 39 63 5 64 -0.935 0.000 0.019 C4 C5 H5 N1 #1 64 63 5 39 1.062 0.000 0.019 S6 C9 C10 C14 #14 18 37 37 37 -1.028 0.001 0.035 S6 C9 C14 C10 #10 18 37 37 37 1.028 0.001 0.035 C10 C9 C14 S6 #6 37 37 37 18 -1.040 0.001 0.035 C9 C10 C11 H10 #19 37 37 37 5 0.274 0.000 0.015 C9 C10 H10 C11 #11 37 37 5 37 -0.278 0.000 0.015 C11 C10 H10 C9 #9 37 37 5 37 0.274 0.000 0.015 C10 C11 C12 H11 #20 37 37 37 5 0.304 0.000 0.015 C10 C11 H11 C12 #12 37 37 5 37 -0.304 0.000 0.015 C12 C11 H11 C10 #10 37 37 5 37 0.304 0.000 0.015 C11 C12 C13 H12 #21 37 37 37 5 0.401 0.000 0.015 C11 C12 H12 C13 #13 37 37 5 37 -0.399 0.000 0.015 C13 C12 H12 C11 #11 37 37 5 37 0.399 0.000 0.015 C12 C13 C14 H13 #22 37 37 37 5 0.311 0.000 0.015 C12 C13 H13 C14 #14 37 37 5 37 -0.310 0.000 0.015 C14 C13 H13 C12 #12 37 37 5 37 0.311 0.000 0.015 C9 C14 C13 H14 #23 37 37 37 5 -0.269 0.000 0.015 C9 C14 H14 C13 #13 37 37 5 37 0.273 0.000 0.015 C13 C14 H14 C9 #9 37 37 5 37 -0.269 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1015 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 C4 39 63 64 64 0 -1.622 0.006 0.000 7.000 0.000 N1 C2 #2 C3 #3 H3 39 63 64 5 0 178.864 0.003 0.000 7.000 0.000 N1 C5 #5 C4 #4 C3 39 63 64 64 0 1.624 0.006 0.000 7.000 0.000 N1 C5 #5 C4 #4 H4 39 63 64 5 0 -178.865 0.003 0.000 7.000 0.000 N1 S6 #6 C9 #9 C10 39 18 37 37 0 90.590 -0.643 0.000 -0.760 0.227 N1 S6 #6 C9 #9 C14 39 18 37 37 0 -90.592 -0.643 0.000 -0.760 0.227 C2 N1 #1 C5 #5 C4 63 39 63 64 0 -2.714 0.009 0.000 4.000 0.000 C2 N1 #1 C5 #5 H5 63 39 63 5 0 178.265 0.004 0.000 4.000 0.000 C2 N1 #1 S6 #6 O7 63 39 18 32 0 160.984 0.228 0.000 0.687 0.680 C2 N1 #1 S6 #6 O8 63 39 18 32 0 29.814 0.513 0.000 0.687 0.680 C2 N1 #1 S6 #6 C9 63 39 18 37 0 -84.601 -0.380 0.000 -0.513 0.357 C2 C3 #3 C4 #4 C5 63 64 64 63 0 -0.001 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H4 63 64 64 5 0 -179.506 0.001 0.000 7.000 0.000 C3 C2 #2 N1 #1 C5 64 63 39 63 0 2.713 0.009 0.000 4.000 0.000 C3 C2 #2 N1 #1 S6 64 63 39 18 0 173.217 0.056 0.000 4.000 0.000 C3 C4 #4 C5 #5 H5 64 64 63 5 0 -179.488 0.001 0.000 7.000 0.000 C4 C3 #3 C2 #2 H2 64 64 63 5 0 179.488 0.001 0.000 7.000 0.000 C4 C5 #5 N1 #1 S6 64 63 39 18 0 -173.218 0.056 0.000 4.000 0.000 C5 N1 #1 C2 #2 H2 63 39 63 5 0 -178.263 0.004 0.000 4.000 0.000 C5 N1 #1 S6 #6 O7 63 39 18 32 0 -29.813 0.513 0.000 0.687 0.680 C5 N1 #1 S6 #6 O8 63 39 18 32 0 -160.983 0.228 0.000 0.687 0.680 C5 N1 #1 S6 #6 C9 63 39 18 37 0 84.601 -0.380 0.000 -0.513 0.357 C5 C4 #4 C3 #3 H3 63 64 64 5 0 179.507 0.001 0.000 7.000 0.000 S6 N1 #1 C2 #2 H2 18 39 63 5 0 -7.759 0.073 0.000 4.000 0.000 S6 N1 #1 C5 #5 H5 18 39 63 5 0 7.760 0.073 0.000 4.000 0.000 S6 C9 #9 C10 #10 C11 18 37 37 37 0 179.838 0.000 0.000 7.000 0.000 S6 C9 #9 C10 #10 H10 18 37 37 5 0 0.158 0.000 0.000 7.000 0.000 S6 C9 #9 C14 #14 C13 18 37 37 37 0 -179.841 0.000 0.000 7.000 0.000 S6 C9 #9 C14 #14 H14 18 37 37 5 0 -0.154 0.000 0.000 7.000 0.000 O7 S6 #6 C9 #9 C10 32 18 37 37 0 -157.247 -0.343 -0.173 -0.965 -0.610 O7 S6 #6 C9 #9 C14 32 18 37 37 0 21.571 -0.733 -0.173 -0.965 -0.610 O8 S6 #6 C9 #9 C10 32 18 37 37 0 -21.568 -0.733 -0.173 -0.965 -0.610 O8 S6 #6 C9 #9 C14 32 18 37 37 0 157.250 -0.343 -0.173 -0.965 -0.610 C9 C10 #10 C11 #11 C12 37 37 37 37 0 -0.378 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 H11 37 37 37 5 0 179.973 0.000 0.000 7.000 0.000 C9 C14 #14 C13 #13 C12 37 37 37 37 0 0.383 0.000 0.000 7.000 0.000 C9 C14 #14 C13 #13 H13 37 37 37 5 0 -179.976 0.000 0.000 7.000 0.000 C10 C9 #9 C14 #14 C13 37 37 37 37 0 -1.037 0.002 0.000 7.000 0.000 C10 C9 #9 C14 #14 H14 37 37 37 5 0 178.649 0.004 0.000 7.000 0.000 C10 C11 #11 C12 #12 C13 37 37 37 37 0 -0.264 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 H12 37 37 37 5 0 -179.802 0.000 0.000 7.000 0.000 C11 C10 #10 C9 #9 C14 37 37 37 37 0 1.034 0.002 0.000 7.000 0.000 C11 C12 #12 C13 #13 C14 37 37 37 37 0 0.262 0.000 0.000 7.000 0.000 C11 C12 #12 C13 #13 H13 37 37 37 5 0 -179.380 0.001 0.000 7.000 0.000 C12 C11 #11 C10 #10 H10 37 37 37 5 0 179.307 0.001 0.000 7.000 0.000 C12 C13 #13 C14 #14 H14 37 37 37 5 0 -179.308 0.001 0.000 7.000 0.000 C13 C12 #12 C11 #11 H11 37 37 37 5 0 179.385 0.001 0.000 7.000 0.000 C14 C9 #9 C10 #10 H10 37 37 37 5 0 -178.646 0.004 0.000 7.000 0.000 C14 C13 #13 C12 #12 H12 37 37 37 5 0 179.800 0.000 0.000 7.000 0.000 H2 C2 #2 C3 #3 H3 5 63 64 5 0 -0.027 0.000 0.000 7.000 0.000 H3 C3 #3 C4 #4 H4 5 64 64 5 0 0.002 0.000 0.000 7.000 0.000 H4 C4 #4 C5 #5 H5 5 64 63 5 0 0.023 0.000 0.000 7.000 0.000 H10 C10 #10 C11 #11 H11 5 37 37 5 0 -0.342 0.000 0.000 7.000 0.000 H11 C11 #11 C12 #12 H12 5 37 37 5 0 -0.153 0.000 0.000 7.000 0.000 H12 C12 #12 C13 #13 H13 5 37 37 5 0 0.158 0.000 0.000 7.000 0.000 H13 C13 #13 C14 #14 H14 5 37 37 5 0 0.333 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -2.3950 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 104.635 16.546 38.153 -21.607 90.803 -2.715 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S6 #6 C3 #3 3.859 -0.110 0.287 -0.396 -12.376 4.100 0.133 S6 #6 C4 #4 3.859 -0.110 0.287 -0.396 -12.376 4.100 0.133 O7 #7 C2 #2 3.803 -0.060 0.106 -0.166 12.671 3.955 0.064 O7 #7 C4 #4 4.296 -0.053 0.022 -0.075 7.451 3.955 0.064 O7 #7 C5 #5 2.956 1.048 1.895 -0.847 16.240 3.955 0.064 O8 #8 C2 #2 2.956 1.048 1.895 -0.847 16.241 3.955 0.064 O8 #8 C3 #3 4.296 -0.053 0.022 -0.075 7.451 3.955 0.064 O8 #8 C5 #5 3.803 -0.060 0.106 -0.166 12.672 3.955 0.064 C9 #9 C2 #2 3.491 0.183 0.629 -0.446 0.191 4.193 0.068 C9 #9 C3 #3 4.509 -0.058 0.026 -0.084 0.098 4.193 0.068 C9 #9 C4 #4 4.509 -0.058 0.026 -0.084 0.098 4.193 0.068 C9 #9 C5 #5 3.491 0.183 0.629 -0.446 0.191 4.193 0.068 C10 #10 N1 #1 3.520 0.073 0.442 -0.369 -3.319 4.095 0.069 C10 #10 C2 #2 3.815 -0.030 0.221 -0.251 3.887 4.193 0.068 C10 #10 C5 #5 4.475 -0.059 0.029 -0.088 3.320 4.193 0.068 C10 #10 O7 #7 3.878 -0.064 0.083 -0.146 6.182 3.955 0.064 C10 #10 O8 #8 2.976 0.959 1.769 -0.811 8.024 3.955 0.064 C11 #11 N1 #1 4.721 -0.043 0.011 -0.054 -3.312 4.095 0.069 C11 #11 S6 #6 4.042 -0.133 0.160 -0.293 -11.823 4.100 0.133 C11 #11 O8 #8 4.357 -0.050 0.018 -0.068 7.347 3.955 0.064 C12 #12 S6 #6 4.551 -0.100 0.034 -0.134 -14.019 4.100 0.133 C12 #12 C9 #9 2.780 4.163 6.077 -1.914 0.119 4.193 0.068 C13 #13 N1 #1 4.721 -0.043 0.011 -0.054 -3.312 4.095 0.069 C13 #13 S6 #6 4.042 -0.133 0.160 -0.293 -11.823 4.100 0.133 C13 #13 O7 #7 4.357 -0.050 0.018 -0.068 7.347 3.955 0.064 C13 #13 C10 #10 2.798 3.910 5.746 -1.836 1.967 4.193 0.068 C14 #14 N1 #1 3.520 0.073 0.442 -0.369 -3.319 4.095 0.069 C14 #14 C2 #2 4.475 -0.059 0.029 -0.088 3.320 4.193 0.068 C14 #14 C5 #5 3.815 -0.030 0.221 -0.251 3.887 4.193 0.068 C14 #14 O7 #7 2.976 0.958 1.769 -0.811 8.023 3.955 0.064 C14 #14 O8 #8 3.878 -0.064 0.083 -0.146 6.182 3.955 0.064 C14 #14 C11 #11 2.798 3.909 5.746 -1.836 1.967 4.193 0.068 H2 #15 C4 #4 3.326 0.009 0.125 -0.116 -1.660 3.793 0.025 H2 #15 C5 #5 3.272 0.023 0.151 -0.129 -3.392 3.793 0.025 H2 #15 S6 #6 2.941 0.275 0.710 -0.435 16.176 3.643 0.054 H2 #15 O8 #8 2.660 0.253 0.572 -0.318 -11.946 3.368 0.034 H2 #15 C9 #9 3.630 -0.023 0.043 -0.065 -0.122 3.793 0.025 H2 #15 C10 #10 3.610 -0.022 0.046 -0.068 -2.042 3.793 0.025 H3 #16 N1 #1 3.261 -0.006 0.109 -0.115 3.579 3.633 0.028 H3 #16 C5 #5 3.307 0.014 0.133 -0.120 -3.356 3.793 0.025 H3 #16 H2 #15 2.728 -0.013 0.063 -0.075 2.017 2.970 0.022 H4 #17 N1 #1 3.261 -0.006 0.109 -0.115 3.579 3.633 0.028 H4 #17 C2 #2 3.307 0.014 0.133 -0.120 -3.356 3.793 0.025 H4 #17 H3 #16 2.716 -0.011 0.066 -0.077 2.026 2.970 0.022 H5 #18 C2 #2 3.272 0.023 0.151 -0.129 -3.392 3.793 0.025 H5 #18 C3 #3 3.326 0.009 0.125 -0.116 -1.660 3.793 0.025 H5 #18 S6 #6 2.941 0.275 0.710 -0.435 16.175 3.643 0.054 H5 #18 O7 #7 2.660 0.253 0.571 -0.318 -11.946 3.368 0.034 H5 #18 C9 #9 3.631 -0.023 0.043 -0.065 -0.122 3.793 0.025 H5 #18 C14 #14 3.610 -0.022 0.046 -0.068 -2.041 3.793 0.025 H5 #18 H4 #17 2.728 -0.013 0.063 -0.075 2.017 2.970 0.022 H10 #19 N1 #1 3.589 -0.028 0.033 -0.061 4.342 3.633 0.028 H10 #19 C2 #2 3.584 -0.021 0.050 -0.071 -4.134 3.793 0.025 H10 #19 S6 #6 2.899 0.354 0.831 -0.478 16.407 3.643 0.054 H10 #19 O8 #8 2.607 0.345 0.707 -0.362 -12.184 3.368 0.034 H10 #19 C12 #12 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H10 #19 C13 #13 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H10 #19 C14 #14 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025 H10 #19 H2 #15 3.084 -0.020 0.013 -0.034 2.384 2.970 0.022 H11 #20 C9 #9 3.400 -0.004 0.096 -0.100 -0.097 3.793 0.025 H11 #20 C13 #13 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H11 #20 C14 #14 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H11 #20 H10 #19 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 H12 #21 C9 #9 3.868 -0.024 0.019 -0.043 -0.114 3.793 0.025 H12 #21 C10 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #21 C14 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #21 H11 #20 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H13 #22 C9 #9 3.400 -0.004 0.096 -0.100 -0.097 3.793 0.025 H13 #22 C10 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H13 #22 C11 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H13 #22 H12 #21 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H14 #23 N1 #1 3.589 -0.028 0.033 -0.061 4.342 3.633 0.028 H14 #23 C5 #5 3.584 -0.021 0.050 -0.071 -4.134 3.793 0.025 H14 #23 S6 #6 2.899 0.354 0.832 -0.478 16.407 3.643 0.054 H14 #23 O7 #7 2.607 0.345 0.707 -0.362 -12.184 3.368 0.034 H14 #23 C10 #10 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025 H14 #23 C11 #11 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H14 #23 C12 #12 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H14 #23 H5 #18 3.084 -0.020 0.013 -0.034 2.384 2.970 0.022 H14 #23 H13 #22 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,5,5-TRIMETHYL-3-PYRAZOLINE N,N'-DIOXIDE 981051411 New Structure Name/Conformational Index: DURDID RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR N1 #7 N2OX N2 #8 N2OX O1 #9 OXN O2 #10 OXN H21 #11 HC H41 #12 HC H42 #13 HC H43 #14 HC H51 #15 HC H52 #16 HC H53 #17 HC H61 #18 HC H62 #19 HC H63 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 N1 #7 67 N2 #8 67 O1 #9 32 O2 #10 32 H21 #11 5 H41 #12 5 H42 #13 5 H43 #14 5 H51 #15 5 H52 #16 5 H53 #17 5 H61 #18 5 H62 #19 5 H63 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 N2 #8 0.000 O1 #9 0.000 O2 #10 0.000 H21 #11 0.000 H41 #12 0.000 H42 #13 0.000 H43 #14 0.000 H51 #15 0.000 H52 #16 0.000 H53 #17 0.000 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.174 C2 #2 -0.288 C3 #3 0.237 C4 #4 0.138 C5 #5 0.000 C6 #6 0.000 N1 #7 0.534 N2 #8 0.669 O1 #9 -0.633 O2 #10 -0.633 H21 #11 0.150 H41 #12 0.000 H42 #13 0.000 H43 #14 0.000 H51 #15 0.000 H52 #16 0.000 H53 #17 0.000 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 71.65296 Bond Stretching 0.90422 Angle Bending 11.79300 Out-of-Plane Bending 0.00000 Stretch-Bend 0.47914 Bond Torsion Rotatable Bonds -1.66252 Ring Bonds -1.60566 Total Torsion -3.26818 Nonbonded vdW Repulsion 23.12479 vdW Attraction -15.15779 Net vdW 7.96700 Electrostatic 53.77778 RMS gradient = 2.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.333 1.333 0.000 0.000 9.505 C1 #1 C4 #4 2 1 0 1.475 1.482 -0.007 0.018 4.539 C1 #1 N2 #8 2 67 1 1.442 1.432 0.010 0.036 4.685 C2 #2 C3 #3 2 1 0 1.501 1.482 0.019 0.109 4.539 C2 #2 H21 #11 2 5 0 1.082 1.083 -0.001 0.000 5.170 C3 #3 C5 #5 1 1 0 1.523 1.508 0.015 0.070 4.258 C3 #3 C6 #6 1 1 0 1.523 1.508 0.015 0.071 4.258 C3 #3 N1 #7 1 67 0 1.487 1.459 0.028 0.217 4.188 C4 #4 H41 #12 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #4 H42 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #4 H43 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #5 H51 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #5 H52 #16 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #5 H53 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #6 H61 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #6 H62 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #6 H63 #20 1 5 0 1.097 1.093 0.004 0.004 4.766 N1 #7 N2 #8 67 67 0 1.307 1.280 0.027 0.306 6.085 N1 #7 O1 #9 67 32 0 1.277 1.269 0.008 0.037 7.926 N2 #8 O2 #10 67 32 0 1.274 1.269 0.005 0.015 7.926 TOTAL BOND STRAIN ENERGY = 0.9042 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 2 2 1 0 134.089 122.141 11.948 1.928 0.672 C2 C1 #1 N2 2 2 67 1 108.399 112.136 -3.737 0.356 1.132 C4 C1 #1 N2 1 2 67 1 117.512 110.185 7.327 1.245 1.115 C1 C2 #2 C3 2 2 1 0 110.062 122.141 -12.079 2.331 0.672 C1 C2 #2 H21 2 2 5 0 125.414 121.004 4.410 0.221 0.535 C3 C2 #2 H21 1 2 5 0 124.524 120.108 4.416 0.185 0.446 C2 C3 #3 C5 2 1 1 0 112.787 109.445 3.342 0.176 0.736 C2 C3 #3 C6 2 1 1 0 112.782 109.445 3.337 0.175 0.736 C2 C3 #3 N1 2 1 67 0 100.930 104.687 -3.757 0.389 1.224 C5 C3 #3 C6 1 1 1 0 113.242 109.608 3.634 0.240 0.851 C5 C3 #3 N1 1 1 67 0 108.075 104.557 3.518 0.322 1.216 C6 C3 #3 N1 1 1 67 0 108.076 104.557 3.519 0.322 1.216 C1 C4 #4 H41 2 1 5 0 110.913 110.292 0.621 0.005 0.632 C1 C4 #4 H42 2 1 5 0 110.868 110.292 0.576 0.005 0.632 C1 C4 #4 H43 2 1 5 0 110.871 110.292 0.579 0.005 0.632 H41 C4 #4 H42 5 1 5 0 107.741 108.836 -1.095 0.014 0.516 H41 C4 #4 H43 5 1 5 0 107.740 108.836 -1.096 0.014 0.516 H42 C4 #4 H43 5 1 5 0 108.584 108.836 -0.252 0.001 0.516 C3 C5 #5 H51 1 1 5 0 111.386 110.549 0.837 0.010 0.636 C3 C5 #5 H52 1 1 5 0 111.745 110.549 1.196 0.020 0.636 C3 C5 #5 H53 1 1 5 0 110.934 110.549 0.385 0.002 0.636 H51 C5 #5 H52 5 1 5 0 107.192 108.836 -1.644 0.031 0.516 H51 C5 #5 H53 5 1 5 0 107.686 108.836 -1.150 0.015 0.516 H52 C5 #5 H53 5 1 5 0 107.693 108.836 -1.143 0.015 0.516 C3 C6 #6 H61 1 1 5 0 111.383 110.549 0.834 0.010 0.636 C3 C6 #6 H62 1 1 5 0 110.931 110.549 0.382 0.002 0.636 C3 C6 #6 H63 1 1 5 0 111.748 110.549 1.199 0.020 0.636 H61 C6 #6 H62 5 1 5 0 107.682 108.836 -1.154 0.015 0.516 H61 C6 #6 H63 5 1 5 0 107.192 108.836 -1.644 0.031 0.516 H62 C6 #6 H63 5 1 5 0 107.700 108.836 -1.136 0.015 0.516 C3 N1 #7 N2 1 67 67 0 110.924 111.574 -0.650 0.012 1.257 C3 N1 #7 O1 1 67 32 0 124.231 119.589 4.642 0.563 1.233 N2 N1 #7 O1 67 67 32 0 124.845 117.327 7.518 1.766 1.504 C1 N2 #8 N1 2 67 67 1 109.685 113.438 -3.753 0.390 1.231 C1 N2 #8 O2 2 67 32 1 127.657 126.320 1.337 0.043 1.118 N1 N2 #8 O2 67 67 32 0 122.658 117.327 5.331 0.902 1.504 TOTAL ANGLE STRAIN ENERGY = 11.7930 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 2 2 1 0 134.089 11.948 0.000 0.001 0.207 C4 C1 #1 C2 1 2 2 0 134.089 11.948 -0.007 -0.045 0.203 C2 C1 #1 N2 2 2 67 2 108.399 -3.737 0.000 -0.001 0.300 N2 C1 #1 C2 67 2 2 2 108.399 -3.737 0.010 -0.029 0.300 C4 C1 #1 N2 1 2 67 2 117.512 7.327 -0.007 -0.041 0.300 N2 C1 #1 C4 67 2 1 2 117.512 7.327 0.010 0.058 0.300 C1 C2 #2 C3 2 2 1 0 110.062 -12.079 0.000 -0.001 0.207 C3 C2 #2 C1 1 2 2 0 110.062 -12.079 0.019 -0.115 0.203 C1 C2 #2 H21 2 2 5 0 125.414 4.410 0.000 0.000 0.207 H21 C2 #2 C1 5 2 2 0 125.414 4.410 -0.001 -0.002 0.157 C3 C2 #2 H21 1 2 5 0 124.524 4.416 0.019 0.044 0.215 H21 C2 #2 C3 5 2 1 0 124.524 4.416 -0.001 -0.002 0.128 C2 C3 #3 C5 2 1 1 0 112.787 3.342 0.019 0.031 0.197 C5 C3 #3 C2 1 1 2 0 112.787 3.342 0.015 0.018 0.136 C2 C3 #3 C6 2 1 1 0 112.782 3.337 0.019 0.031 0.197 C6 C3 #3 C2 1 1 2 0 112.782 3.337 0.015 0.018 0.136 C2 C3 #3 N1 2 1 67 0 100.930 -3.757 0.019 -0.053 0.300 N1 C3 #3 C2 67 1 2 0 100.930 -3.757 0.028 -0.078 0.300 C5 C3 #3 C6 1 1 1 0 113.242 3.634 0.015 0.029 0.206 C6 C3 #3 C5 1 1 1 0 113.242 3.634 0.015 0.029 0.206 C5 C3 #3 N1 1 1 67 0 108.075 3.518 0.015 0.041 0.300 N1 C3 #3 C5 67 1 1 0 108.075 3.518 0.028 0.073 0.300 C6 C3 #3 N1 1 1 67 0 108.076 3.519 0.015 0.041 0.300 N1 C3 #3 C6 67 1 1 0 108.076 3.519 0.028 0.073 0.300 C1 C4 #4 H41 2 1 5 0 110.913 0.621 -0.007 -0.003 0.234 H41 C4 #4 C1 5 1 2 0 110.913 0.621 0.002 0.000 0.088 C1 C4 #4 H42 2 1 5 0 110.868 0.576 -0.007 -0.003 0.234 H42 C4 #4 C1 5 1 2 0 110.868 0.576 0.002 0.000 0.088 C1 C4 #4 H43 2 1 5 0 110.871 0.579 -0.007 -0.003 0.234 H43 C4 #4 C1 5 1 2 0 110.871 0.579 0.002 0.000 0.088 H41 C4 #4 H42 5 1 5 0 107.741 -1.095 0.002 -0.001 0.115 H42 C4 #4 H41 5 1 5 0 107.741 -1.095 0.002 -0.001 0.115 H41 C4 #4 H43 5 1 5 0 107.740 -1.096 0.002 -0.001 0.115 H43 C4 #4 H41 5 1 5 0 107.740 -1.096 0.002 -0.001 0.115 H42 C4 #4 H43 5 1 5 0 108.584 -0.252 0.002 0.000 0.115 H43 C4 #4 H42 5 1 5 0 108.584 -0.252 0.002 0.000 0.115 C3 C5 #5 H51 1 1 5 0 111.386 0.837 0.015 0.007 0.227 H51 C5 #5 C3 5 1 1 0 111.386 0.837 0.003 0.000 0.070 C3 C5 #5 H52 1 1 5 0 111.745 1.196 0.015 0.010 0.227 H52 C5 #5 C3 5 1 1 0 111.745 1.196 0.004 0.001 0.070 C3 C5 #5 H53 1 1 5 0 110.934 0.385 0.015 0.003 0.227 H53 C5 #5 C3 5 1 1 0 110.934 0.385 0.003 0.000 0.070 H51 C5 #5 H52 5 1 5 0 107.192 -1.644 0.003 -0.001 0.115 H52 C5 #5 H51 5 1 5 0 107.192 -1.644 0.004 -0.002 0.115 H51 C5 #5 H53 5 1 5 0 107.686 -1.150 0.003 -0.001 0.115 H53 C5 #5 H51 5 1 5 0 107.686 -1.150 0.003 -0.001 0.115 H52 C5 #5 H53 5 1 5 0 107.693 -1.143 0.004 -0.001 0.115 H53 C5 #5 H52 5 1 5 0 107.693 -1.143 0.003 -0.001 0.115 C3 C6 #6 H61 1 1 5 0 111.383 0.834 0.015 0.007 0.227 H61 C6 #6 C3 5 1 1 0 111.383 0.834 0.003 0.000 0.070 C3 C6 #6 H62 1 1 5 0 110.931 0.382 0.015 0.003 0.227 H62 C6 #6 C3 5 1 1 0 110.931 0.382 0.003 0.000 0.070 C3 C6 #6 H63 1 1 5 0 111.748 1.199 0.015 0.011 0.227 H63 C6 #6 C3 5 1 1 0 111.748 1.199 0.004 0.001 0.070 H61 C6 #6 H62 5 1 5 0 107.682 -1.154 0.003 -0.001 0.115 H62 C6 #6 H61 5 1 5 0 107.682 -1.154 0.003 -0.001 0.115 H61 C6 #6 H63 5 1 5 0 107.192 -1.644 0.003 -0.001 0.115 H63 C6 #6 H61 5 1 5 0 107.192 -1.644 0.004 -0.002 0.115 H62 C6 #6 H63 5 1 5 0 107.700 -1.136 0.003 -0.001 0.115 H63 C6 #6 H62 5 1 5 0 107.700 -1.136 0.004 -0.001 0.115 C3 N1 #7 N2 1 67 67 0 110.924 -0.650 0.028 -0.014 0.300 N2 N1 #7 C3 67 67 1 0 110.924 -0.650 0.027 -0.013 0.300 C3 N1 #7 O1 1 67 32 0 124.231 4.642 0.028 0.097 0.300 O1 N1 #7 C3 32 67 1 0 124.231 4.642 0.008 0.028 0.300 N2 N1 #7 O1 67 67 32 0 124.845 7.518 0.027 0.154 0.300 O1 N1 #7 N2 32 67 67 0 124.845 7.518 0.008 0.046 0.300 C1 N2 #8 N1 2 67 67 1 109.685 -3.753 0.010 -0.030 0.300 N1 N2 #8 C1 67 67 2 1 109.685 -3.753 0.027 -0.077 0.300 C1 N2 #8 O2 2 67 32 1 127.657 1.337 0.010 0.011 0.300 O2 N2 #8 C1 32 67 2 1 127.657 1.337 0.005 0.005 0.300 N1 N2 #8 O2 67 67 32 0 122.658 5.331 0.027 0.109 0.300 O2 N2 #8 N1 32 67 67 0 122.658 5.331 0.005 0.021 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4791 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C4 N2 #8 2 2 1 67 0.000 0.000 0.020 C2 C1 N2 C4 #4 2 2 67 1 0.000 0.000 0.020 C4 C1 N2 C2 #2 1 2 67 2 0.000 0.000 0.020 C1 C2 C3 H21 #11 2 2 1 5 0.000 0.000 0.013 C1 C2 H21 C3 #3 2 2 5 1 0.000 0.000 0.013 C3 C2 H21 C1 #1 1 2 5 2 0.000 0.000 0.013 C3 N1 N2 O1 #9 1 67 67 32 0.000 0.000 0.070 C3 N1 O1 N2 #8 1 67 32 67 0.000 0.000 0.070 N2 N1 O1 C3 #3 67 67 32 1 0.000 0.000 0.070 C1 N2 N1 O2 #10 2 67 67 32 0.000 0.000 0.070 C1 N2 O2 N1 #7 2 67 32 67 0.000 0.000 0.070 N1 N2 O2 C1 #1 67 67 32 2 0.000 0.000 0.070 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C5 2 2 1 1 0 -115.077 -0.537 -0.494 0.274 -0.630 C1 C2 #2 C3 #3 C6 2 2 1 1 0 115.080 -0.537 -0.494 0.274 -0.630 C1 C2 #2 C3 #3 N1 2 2 1 67 5 0.002 -0.650 0.000 0.000 -0.650 C1 N2 #8 N1 #7 C3 2 67 67 1 5 -0.006 0.000 0.000 12.000 0.000 C1 N2 #8 N1 #7 O1 2 67 67 32 0 -179.996 0.000 0.000 12.000 0.000 C2 C1 #1 C4 #4 H41 2 2 1 5 0 -0.005 -0.034 0.501 -0.410 -0.535 C2 C1 #1 C4 #4 H42 2 2 1 5 0 119.650 -0.718 0.501 -0.410 -0.535 C2 C1 #1 C4 #4 H43 2 2 1 5 0 -119.661 -0.718 0.501 -0.410 -0.535 C2 C1 #1 N2 #8 N1 2 2 67 67 1 0.007 0.000 0.000 1.800 0.000 C2 C1 #1 N2 #8 O2 2 2 67 32 1 179.998 0.000 0.000 1.800 0.000 C2 C3 #3 C5 #5 H51 2 1 1 5 0 174.364 0.000 0.321 -0.411 0.144 C2 C3 #3 C5 #5 H52 2 1 1 5 0 54.499 -0.016 0.321 -0.411 0.144 C2 C3 #3 C5 #5 H53 2 1 1 5 0 -65.693 -0.112 0.321 -0.411 0.144 C2 C3 #3 C6 #6 H61 2 1 1 5 0 -174.366 0.000 0.321 -0.411 0.144 C2 C3 #3 C6 #6 H62 2 1 1 5 0 65.701 -0.112 0.321 -0.411 0.144 C2 C3 #3 C6 #6 H63 2 1 1 5 0 -54.501 -0.016 0.321 -0.411 0.144 C2 C3 #3 N1 #7 N2 2 1 67 67 5 0.003 0.000 0.000 0.000 0.000 C2 C3 #3 N1 #7 O1 2 1 67 32 0 179.993 0.000 0.000 0.000 0.000 C3 C2 #2 C1 #1 C4 1 2 2 1 0 179.999 0.000 -0.403 12.000 0.000 C3 C2 #2 C1 #1 N2 1 2 2 67 5 -0.005 0.000 0.000 12.000 0.000 C3 N1 #7 N2 #8 O2 1 67 67 32 0 -179.997 0.000 0.000 12.000 0.000 C4 C1 #1 C2 #2 H21 1 2 2 5 0 0.003 0.000 0.000 12.000 0.000 C4 C1 #1 N2 #8 N1 1 2 67 67 1 -179.997 0.000 0.000 1.800 0.000 C4 C1 #1 N2 #8 O2 1 2 67 32 1 -0.006 0.000 0.000 1.800 0.000 C5 C3 #3 C2 #2 H21 1 1 2 5 0 64.919 0.059 0.075 0.000 0.358 C5 C3 #3 C6 #6 H61 1 1 1 5 0 56.024 0.068 0.639 -0.630 0.264 C5 C3 #3 C6 #6 H62 1 1 1 5 0 -63.909 -0.045 0.639 -0.630 0.264 C5 C3 #3 C6 #6 H63 1 1 1 5 0 175.889 0.001 0.639 -0.630 0.264 C5 C3 #3 N1 #7 N2 1 1 67 67 0 118.555 0.000 0.000 0.000 0.000 C5 C3 #3 N1 #7 O1 1 1 67 32 0 -61.455 0.000 0.000 0.000 0.000 C6 C3 #3 C2 #2 H21 1 1 2 5 0 -64.924 0.059 0.075 0.000 0.358 C6 C3 #3 C5 #5 H51 1 1 1 5 0 -56.029 0.068 0.639 -0.630 0.264 C6 C3 #3 C5 #5 H52 1 1 1 5 0 -175.894 0.001 0.639 -0.630 0.264 C6 C3 #3 C5 #5 H53 1 1 1 5 0 63.914 -0.045 0.639 -0.630 0.264 C6 C3 #3 N1 #7 N2 1 1 67 67 0 -118.544 0.000 0.000 0.000 0.000 C6 C3 #3 N1 #7 O1 1 1 67 32 0 61.446 0.000 0.000 0.000 0.000 N1 C3 #3 C2 #2 H21 67 1 2 5 0 179.998 0.000 0.000 0.000 0.000 N1 C3 #3 C5 #5 H51 67 1 1 5 0 63.666 0.003 0.000 0.000 0.300 N1 C3 #3 C5 #5 H52 67 1 1 5 0 -56.198 0.003 0.000 0.000 0.300 N1 C3 #3 C5 #5 H53 67 1 1 5 0 -176.391 0.003 0.000 0.000 0.300 N1 C3 #3 C6 #6 H61 67 1 1 5 0 -63.670 0.003 0.000 0.000 0.300 N1 C3 #3 C6 #6 H62 67 1 1 5 0 176.396 0.003 0.000 0.000 0.300 N1 C3 #3 C6 #6 H63 67 1 1 5 0 56.194 0.003 0.000 0.000 0.300 N2 C1 #1 C2 #2 H21 67 2 2 5 0 179.999 0.000 0.000 12.000 0.000 N2 C1 #1 C4 #4 H41 67 2 1 5 2 -180.000 0.000 0.000 0.000 0.000 N2 C1 #1 C4 #4 H42 67 2 1 5 2 -60.345 0.000 0.000 0.000 0.000 N2 C1 #1 C4 #4 H43 67 2 1 5 2 60.344 0.000 0.000 0.000 0.000 O1 N1 #7 N2 #8 O2 32 67 67 32 0 0.013 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -3.2682 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 60.082 7.967 23.125 -15.158 53.778 -1.663 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C3 #3 3.789 -0.064 0.111 -0.174 2.127 3.938 0.068 C5 #5 C1 #1 3.395 0.177 0.613 -0.436 0.000 4.075 0.067 C6 #6 C1 #1 3.395 0.177 0.613 -0.436 0.000 4.075 0.067 N1 #7 C4 #4 3.608 -0.048 0.180 -0.228 5.024 3.891 0.070 N2 #8 C5 #5 3.341 0.077 0.452 -0.375 0.000 3.891 0.070 N2 #8 C6 #6 3.341 0.077 0.452 -0.375 0.000 3.891 0.070 O1 #9 C1 #1 3.486 0.015 0.307 -0.293 7.766 3.955 0.064 O1 #9 C2 #2 3.549 -0.012 0.248 -0.261 12.625 3.955 0.064 O1 #9 C5 #5 2.987 0.537 1.190 -0.653 0.000 3.795 0.069 O1 #9 C6 #6 2.987 0.538 1.190 -0.653 0.000 3.795 0.069 O2 #10 C2 #2 3.486 0.015 0.308 -0.293 12.851 3.955 0.064 O2 #10 C3 #3 3.527 -0.049 0.174 -0.223 -10.455 3.795 0.069 O2 #10 C4 #4 2.917 0.766 1.525 -0.759 -7.342 3.795 0.069 O2 #10 O1 #9 2.725 1.134 2.095 -0.961 35.967 3.620 0.076 H21 #11 C4 #4 2.991 0.079 0.265 -0.187 1.698 3.599 0.028 H21 #11 C5 #5 3.003 0.072 0.254 -0.182 0.000 3.599 0.028 H21 #11 C6 #6 3.003 0.072 0.254 -0.182 0.000 3.599 0.028 H21 #11 N1 #7 3.357 -0.027 0.057 -0.084 5.856 3.526 0.030 H21 #11 N2 #8 3.301 -0.024 0.070 -0.094 7.457 3.526 0.030 H41 #12 C2 #2 2.794 0.482 0.837 -0.355 0.000 3.793 0.025 H41 #12 N2 #8 3.422 -0.029 0.045 -0.074 0.000 3.526 0.030 H41 #12 H21 #11 2.781 -0.017 0.049 -0.066 0.000 2.970 0.022 H42 #13 C2 #2 3.275 0.022 0.150 -0.128 0.000 3.793 0.025 H42 #13 N2 #8 2.792 0.216 0.493 -0.277 0.000 3.526 0.030 H42 #13 O2 #10 2.915 0.028 0.204 -0.176 0.000 3.368 0.034 H43 #14 C2 #2 3.275 0.022 0.150 -0.128 0.000 3.793 0.025 H43 #14 N2 #8 2.792 0.216 0.493 -0.277 0.000 3.526 0.030 H43 #14 O2 #10 2.915 0.028 0.204 -0.176 0.000 3.368 0.034 H51 #15 C2 #2 3.469 -0.013 0.075 -0.088 0.000 3.793 0.025 H51 #15 C6 #6 2.789 0.278 0.571 -0.293 0.000 3.599 0.028 H51 #15 N1 #7 2.728 0.308 0.629 -0.321 0.000 3.526 0.030 H51 #15 O1 #9 2.787 0.107 0.342 -0.236 0.000 3.368 0.034 H52 #16 C1 #1 3.347 0.005 0.116 -0.111 0.000 3.793 0.025 H52 #16 C2 #2 2.760 0.558 0.942 -0.384 0.000 3.793 0.025 H52 #16 C6 #6 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H52 #16 N1 #7 2.674 0.410 0.775 -0.366 0.000 3.526 0.030 H52 #16 N2 #8 3.291 -0.023 0.073 -0.095 0.000 3.526 0.030 H52 #16 O1 #9 3.247 -0.033 0.055 -0.087 0.000 3.368 0.034 H53 #17 C1 #1 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025 H53 #17 C2 #2 2.833 0.404 0.729 -0.325 0.000 3.793 0.025 H53 #17 C6 #6 2.842 0.207 0.467 -0.260 0.000 3.599 0.028 H53 #17 N1 #7 3.403 -0.029 0.048 -0.077 0.000 3.526 0.030 H53 #17 H21 #11 2.917 -0.021 0.027 -0.049 0.000 2.970 0.022 H61 #18 C2 #2 3.469 -0.013 0.075 -0.088 0.000 3.793 0.025 H61 #18 C5 #5 2.789 0.278 0.571 -0.294 0.000 3.599 0.028 H61 #18 N1 #7 2.728 0.308 0.629 -0.321 0.000 3.526 0.030 H61 #18 O1 #9 2.787 0.107 0.343 -0.236 0.000 3.368 0.034 H61 #18 H51 #15 2.584 0.013 0.120 -0.107 0.000 2.970 0.022 H62 #19 C1 #1 3.958 -0.023 0.014 -0.037 0.000 3.793 0.025 H62 #19 C2 #2 2.833 0.404 0.729 -0.325 0.000 3.793 0.025 H62 #19 C5 #5 2.842 0.207 0.467 -0.260 0.000 3.599 0.028 H62 #19 N1 #7 3.403 -0.029 0.048 -0.077 0.000 3.526 0.030 H62 #19 H21 #11 2.917 -0.021 0.027 -0.049 0.000 2.970 0.022 H62 #19 H53 #17 2.703 -0.010 0.070 -0.080 0.000 2.970 0.022 H63 #20 C1 #1 3.347 0.005 0.116 -0.111 0.000 3.793 0.025 H63 #20 C2 #2 2.760 0.558 0.942 -0.384 0.000 3.793 0.025 H63 #20 C5 #5 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028 H63 #20 N1 #7 2.674 0.409 0.775 -0.366 0.000 3.526 0.030 H63 #20 N2 #8 3.291 -0.023 0.073 -0.095 0.000 3.526 0.030 H63 #20 O1 #9 3.247 -0.033 0.055 -0.087 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (+)-2-(2-(2-METHOXY-1,4-BENZODIOXAN))-2-IMIDAZOLINE HYDROBR 981051411 New Structure Name/Conformational Index: DUTHIJ RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 14 PI PAIR ON O OR S 13 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 16 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C2 #1 CB C3 #2 CB C4 #3 CB C5 #4 CB C6 #5 CB C7 #6 CB C9 #7 CR C10 #8 CR C11 #9 CNN+ C13 #10 CR C14 #11 CR C17 #12 CR O1 #13 OC=C O8 #14 OC=C O16 #15 OR N12 #16 NCN+ N15 #17 NCN+ H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H91 #22 HC H92 #23 HC H12 #24 HNN+ H131 #25 HC H132 #26 HC H141 #27 HC H142 #28 HC H15 #29 HNN+ H171 #30 HC H172 #31 HC H173 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C2 #1 37 C3 #2 37 C4 #3 37 C5 #4 37 C6 #5 37 C7 #6 37 C9 #7 1 C10 #8 1 C11 #9 57 C13 #10 1 C14 #11 1 C17 #12 1 O1 #13 6 O8 #14 6 O16 #15 6 N12 #16 55 N15 #17 55 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H91 #22 5 H92 #23 5 H12 #24 36 H131 #25 5 H132 #26 5 H141 #27 5 H142 #28 5 H15 #29 36 H171 #30 5 H172 #31 5 H173 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000 C6 #5 0.000 C7 #6 0.000 C9 #7 0.000 C10 #8 0.000 C11 #9 0.000 C13 #10 0.000 C14 #11 0.000 C17 #12 0.000 O1 #13 0.000 O8 #14 0.000 O16 #15 0.000 N12 #16 0.500 N15 #17 0.500 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H91 #22 0.000 H92 #23 0.000 H12 #24 0.000 H131 #25 0.000 H132 #26 0.000 H141 #27 0.000 H142 #28 0.000 H15 #29 0.000 H171 #30 0.000 H172 #31 0.000 H173 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C2 #1 0.083 C3 #2 -0.150 C4 #3 -0.150 C5 #4 -0.150 C6 #5 -0.150 C7 #6 0.083 C9 #7 0.280 C10 #8 0.665 C11 #9 0.604 C13 #10 0.489 C14 #11 0.489 C17 #12 0.280 O1 #13 -0.363 O8 #14 -0.363 O16 #15 -0.560 N12 #16 -0.794 N15 #17 -0.794 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150 H6 #21 0.150 H91 #22 0.000 H92 #23 0.000 H12 #24 0.450 H131 #25 0.000 H132 #26 0.000 H141 #27 0.000 H142 #28 0.000 H15 #29 0.450 H171 #30 0.000 H172 #31 0.000 H173 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 136.91957 Bond Stretching 3.11319 Angle Bending 18.50909 Out-of-Plane Bending 0.02846 Stretch-Bend 0.39677 Bond Torsion Rotatable Bonds 1.80061 Ring Bonds 7.03570 Total Torsion 8.83631 Nonbonded vdW Repulsion 59.42758 vdW Attraction -32.50344 Net vdW 26.92415 Electrostatic 79.11161 RMS gradient = 3.15E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C2 #1 C3 #2 37 37 0 1.394 1.374 0.020 0.161 5.573 C2 #1 C7 #6 37 37 0 1.397 1.374 0.023 0.203 5.573 C2 #1 O1 #13 37 6 0 1.370 1.376 -0.006 0.015 5.614 C3 #2 C4 #3 37 37 0 1.396 1.374 0.022 0.181 5.573 C3 #2 H3 #18 37 5 0 1.087 1.084 0.003 0.002 5.306 C4 #3 C5 #4 37 37 0 1.395 1.374 0.021 0.172 5.573 C4 #3 H4 #19 37 5 0 1.088 1.084 0.004 0.006 5.306 C5 #4 C6 #5 37 37 0 1.395 1.374 0.021 0.174 5.573 C5 #4 H5 #20 37 5 0 1.088 1.084 0.004 0.006 5.306 C6 #5 C7 #6 37 37 0 1.393 1.374 0.019 0.141 5.573 C6 #5 H6 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #6 O8 #14 37 6 0 1.368 1.376 -0.008 0.024 5.614 C9 #7 C10 #8 1 1 0 1.539 1.508 0.031 0.278 4.258 C9 #7 O8 #14 1 6 0 1.430 1.418 0.012 0.050 5.047 C9 #7 H91 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #7 H92 #23 1 5 0 1.098 1.093 0.005 0.009 4.766 C10 #8 C11 #9 1 57 0 1.513 1.461 0.052 0.815 4.669 C10 #8 O1 #13 1 6 0 1.438 1.418 0.020 0.133 5.047 C10 #8 O16 #15 1 6 0 1.443 1.418 0.025 0.219 5.047 C11 #9 N12 #16 57 55 0 1.324 1.319 0.005 0.012 7.227 C11 #9 N15 #17 57 55 0 1.323 1.319 0.004 0.009 7.227 C13 #10 C14 #11 1 1 0 1.541 1.508 0.033 0.311 4.258 C13 #10 N12 #16 1 55 0 1.469 1.454 0.015 0.075 4.646 C13 #10 H131 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C13 #10 H132 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C14 #11 N15 #17 1 55 0 1.470 1.454 0.016 0.086 4.646 C14 #11 H141 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C14 #11 H142 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C17 #12 O16 #15 1 6 0 1.423 1.418 0.005 0.009 5.047 C17 #12 H171 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C17 #12 H172 #31 1 5 0 1.093 1.093 0.000 0.000 4.766 C17 #12 H173 #32 1 5 0 1.093 1.093 0.000 0.000 4.766 N12 #16 H12 #24 55 36 0 1.019 1.014 0.005 0.010 6.744 N15 #17 H15 #29 55 36 0 1.018 1.014 0.004 0.007 6.744 TOTAL BOND STRAIN ENERGY = 3.1132 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 C2 #1 C7 37 37 37 0 120.032 119.977 0.055 0.000 0.669 C3 C2 #1 O1 37 37 6 0 116.458 116.495 -0.037 0.000 0.968 C7 C2 #1 O1 37 37 6 0 123.510 116.495 7.015 0.993 0.968 C2 C3 #2 C4 37 37 37 0 119.847 119.977 -0.130 0.000 0.669 C2 C3 #2 H3 37 37 5 0 120.660 120.571 0.089 0.000 0.563 C4 C3 #2 H3 37 37 5 0 119.486 120.571 -1.085 0.015 0.563 C3 C4 #3 C5 37 37 37 0 120.071 119.977 0.094 0.000 0.669 C3 C4 #3 H4 37 37 5 0 120.123 120.571 -0.448 0.002 0.563 C5 C4 #3 H4 37 37 5 0 119.804 120.571 -0.767 0.007 0.563 C4 C5 #4 C6 37 37 37 0 120.057 119.977 0.080 0.000 0.669 C4 C5 #4 H5 37 37 5 0 120.022 120.571 -0.549 0.004 0.563 C6 C5 #4 H5 37 37 5 0 119.921 120.571 -0.650 0.005 0.563 C5 C6 #5 C7 37 37 37 0 119.893 119.977 -0.084 0.000 0.669 C5 C6 #5 H6 37 37 5 0 119.890 120.571 -0.681 0.006 0.563 C7 C6 #5 H6 37 37 5 0 120.215 120.571 -0.356 0.002 0.563 C2 C7 #6 C6 37 37 37 0 120.075 119.977 0.098 0.000 0.669 C2 C7 #6 O8 37 37 6 0 123.356 116.495 6.861 0.951 0.968 C6 C7 #6 O8 37 37 6 0 116.568 116.495 0.073 0.000 0.968 C10 C9 #7 O8 1 1 6 0 112.145 108.133 4.012 0.340 0.992 C10 C9 #7 H91 1 1 5 0 110.463 110.549 -0.086 0.000 0.636 C10 C9 #7 H92 1 1 5 0 111.359 110.549 0.810 0.009 0.636 O8 C9 #7 H91 6 1 5 0 106.869 108.577 -1.708 0.051 0.781 O8 C9 #7 H92 6 1 5 0 108.074 108.577 -0.503 0.004 0.781 H91 C9 #7 H92 5 1 5 0 107.719 108.836 -1.117 0.014 0.516 C9 C10 #8 C11 1 1 57 0 107.043 109.900 -2.857 0.185 1.012 C9 C10 #8 O1 1 1 6 0 110.474 108.133 2.341 0.117 0.992 C9 C10 #8 O16 1 1 6 0 108.862 108.133 0.729 0.012 0.992 C11 C10 #8 O1 57 1 6 0 107.637 108.467 -0.830 0.020 1.308 C11 C10 #8 O16 57 1 6 0 108.021 108.467 -0.446 0.006 1.308 O1 C10 #8 O16 6 1 6 0 114.510 111.368 3.142 0.245 1.156 C10 C11 #9 N12 1 57 55 0 122.968 117.865 5.103 0.560 1.017 C10 C11 #9 N15 1 57 55 0 123.732 117.865 5.867 0.736 1.017 N12 C11 #9 N15 55 57 55 0 113.285 126.476 -13.191 3.562 0.855 C14 C13 #10 N12 1 1 55 0 103.149 107.604 -4.455 0.516 1.150 C14 C13 #10 H131 1 1 5 0 112.038 110.549 1.489 0.031 0.636 C14 C13 #10 H132 1 1 5 0 111.991 110.549 1.442 0.029 0.636 N12 C13 #10 H131 55 1 5 0 109.594 108.507 1.087 0.022 0.861 N12 C13 #10 H132 55 1 5 0 109.575 108.507 1.068 0.021 0.861 H131 C13 #10 H132 5 1 5 0 110.249 108.836 1.413 0.022 0.516 C13 C14 #11 N15 1 1 55 0 103.201 107.604 -4.403 0.504 1.150 C13 C14 #11 H141 1 1 5 0 112.037 110.549 1.488 0.031 0.636 C13 C14 #11 H142 1 1 5 0 112.000 110.549 1.451 0.029 0.636 N15 C14 #11 H141 55 1 5 0 109.559 108.507 1.052 0.021 0.861 N15 C14 #11 H142 55 1 5 0 109.551 108.507 1.044 0.020 0.861 H141 C14 #11 H142 5 1 5 0 110.248 108.836 1.412 0.022 0.516 O16 C17 #12 H171 6 1 5 0 111.158 108.577 2.581 0.112 0.781 O16 C17 #12 H172 6 1 5 0 110.690 108.577 2.113 0.075 0.781 O16 C17 #12 H173 6 1 5 0 108.030 108.577 -0.547 0.005 0.781 H171 C17 #12 H172 5 1 5 0 110.337 108.836 1.501 0.025 0.516 H171 C17 #12 H173 5 1 5 0 108.460 108.836 -0.376 0.002 0.516 H172 C17 #12 H173 5 1 5 0 108.057 108.836 -0.779 0.007 0.516 C2 O1 #13 C10 37 6 1 0 112.870 102.846 10.024 2.202 1.075 C7 O8 #14 C9 37 6 1 0 111.646 102.846 8.800 1.713 1.075 C10 O16 #15 C17 1 6 1 0 114.021 106.926 7.095 1.256 1.197 C11 N12 #16 C13 57 55 1 0 110.222 120.606 -10.384 1.904 0.751 C11 N12 #16 H12 57 55 36 0 119.623 119.499 0.124 0.000 0.663 C13 N12 #16 H12 1 55 36 0 130.080 126.448 3.632 0.087 0.307 C11 N15 #17 C14 57 55 1 0 110.143 120.606 -10.463 1.934 0.751 C11 N15 #17 H15 57 55 36 0 120.128 119.499 0.629 0.006 0.663 C14 N15 #17 H15 1 55 36 0 129.657 126.448 3.209 0.068 0.307 TOTAL ANGLE STRAIN ENERGY = 18.5091 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 C2 #1 C7 37 37 37 0 120.032 0.055 0.020 -0.001 -0.411 C7 C2 #1 C3 37 37 37 0 120.032 0.055 0.023 -0.001 -0.411 C3 C2 #1 O1 37 37 6 0 116.458 -0.037 0.020 -0.001 0.339 O1 C2 #1 C3 6 37 37 0 116.458 -0.037 -0.006 0.000 0.830 C7 C2 #1 O1 37 37 6 0 123.510 7.015 0.023 0.137 0.339 O1 C2 #1 C7 6 37 37 0 123.510 7.015 -0.006 -0.090 0.830 C2 C3 #2 C4 37 37 37 0 119.847 -0.130 0.020 0.003 -0.411 C4 C3 #2 C2 37 37 37 0 119.847 -0.130 0.022 0.003 -0.411 C2 C3 #2 H3 37 37 5 0 120.660 0.089 0.020 0.001 0.250 H3 C3 #2 C2 5 37 37 0 120.660 0.089 0.003 0.000 0.279 C4 C3 #2 H3 37 37 5 0 119.486 -1.085 0.022 -0.015 0.250 H3 C3 #2 C4 5 37 37 0 119.486 -1.085 0.003 -0.002 0.279 C3 C4 #3 C5 37 37 37 0 120.071 0.094 0.022 -0.002 -0.411 C5 C4 #3 C3 37 37 37 0 120.071 0.094 0.021 -0.002 -0.411 C3 C4 #3 H4 37 37 5 0 120.123 -0.448 0.022 -0.006 0.250 H4 C4 #3 C3 5 37 37 0 120.123 -0.448 0.004 -0.001 0.279 C5 C4 #3 H4 37 37 5 0 119.804 -0.767 0.021 -0.010 0.250 H4 C4 #3 C5 5 37 37 0 119.804 -0.767 0.004 -0.002 0.279 C4 C5 #4 C6 37 37 37 0 120.057 0.080 0.021 -0.002 -0.411 C6 C5 #4 C4 37 37 37 0 120.057 0.080 0.021 -0.002 -0.411 C4 C5 #4 H5 37 37 5 0 120.022 -0.549 0.021 -0.007 0.250 H5 C5 #4 C4 5 37 37 0 120.022 -0.549 0.004 -0.002 0.279 C6 C5 #4 H5 37 37 5 0 119.921 -0.650 0.021 -0.009 0.250 H5 C5 #4 C6 5 37 37 0 119.921 -0.650 0.004 -0.002 0.279 C5 C6 #5 C7 37 37 37 0 119.893 -0.084 0.021 0.002 -0.411 C7 C6 #5 C5 37 37 37 0 119.893 -0.084 0.019 0.002 -0.411 C5 C6 #5 H6 37 37 5 0 119.890 -0.681 0.021 -0.009 0.250 H6 C6 #5 C5 5 37 37 0 119.890 -0.681 0.003 -0.002 0.279 C7 C6 #5 H6 37 37 5 0 120.215 -0.356 0.019 -0.004 0.250 H6 C6 #5 C7 5 37 37 0 120.215 -0.356 0.003 -0.001 0.279 C2 C7 #6 C6 37 37 37 0 120.075 0.098 0.023 -0.002 -0.411 C6 C7 #6 C2 37 37 37 0 120.075 0.098 0.019 -0.002 -0.411 C2 C7 #6 O8 37 37 6 0 123.356 6.861 0.023 0.134 0.339 O8 C7 #6 C2 6 37 37 0 123.356 6.861 -0.008 -0.110 0.830 C6 C7 #6 O8 37 37 6 0 116.568 0.073 0.019 0.001 0.339 O8 C7 #6 C6 6 37 37 0 116.568 0.073 -0.008 -0.001 0.830 C10 C9 #7 O8 1 1 6 0 112.145 4.012 0.031 0.054 0.173 O8 C9 #7 C10 6 1 1 0 112.145 4.012 0.012 0.050 0.417 C10 C9 #7 H91 1 1 5 0 110.463 -0.086 0.031 -0.002 0.227 H91 C9 #7 C10 5 1 1 0 110.463 -0.086 0.003 0.000 0.070 C10 C9 #7 H92 1 1 5 0 111.359 0.810 0.031 0.014 0.227 H92 C9 #7 C10 5 1 1 0 111.359 0.810 0.005 0.001 0.070 O8 C9 #7 H91 6 1 5 0 106.869 -1.708 0.012 -0.022 0.436 H91 C9 #7 O8 5 1 6 0 106.869 -1.708 0.003 0.000 0.013 O8 C9 #7 H92 6 1 5 0 108.074 -0.503 0.012 -0.007 0.436 H92 C9 #7 O8 5 1 6 0 108.074 -0.503 0.005 0.000 0.013 H91 C9 #7 H92 5 1 5 0 107.719 -1.117 0.003 -0.001 0.115 H92 C9 #7 H91 5 1 5 0 107.719 -1.117 0.005 -0.002 0.115 C9 C10 #8 C11 1 1 57 0 107.043 -2.857 0.031 -0.067 0.300 C11 C10 #8 C9 57 1 1 0 107.043 -2.857 0.052 -0.112 0.300 C9 C10 #8 O1 1 1 6 0 110.474 2.341 0.031 0.032 0.173 O1 C10 #8 C9 6 1 1 0 110.474 2.341 0.020 0.048 0.417 C9 C10 #8 O16 1 1 6 0 108.862 0.729 0.031 0.010 0.173 O16 C10 #8 C9 6 1 1 0 108.862 0.729 0.025 0.019 0.417 C11 C10 #8 O1 57 1 6 0 107.637 -0.830 0.052 -0.032 0.300 O1 C10 #8 C11 6 1 57 0 107.637 -0.830 0.020 -0.012 0.300 C11 C10 #8 O16 57 1 6 0 108.021 -0.446 0.052 -0.017 0.300 O16 C10 #8 C11 6 1 57 0 108.021 -0.446 0.025 -0.008 0.300 O1 C10 #8 O16 6 1 6 0 114.510 3.142 0.020 0.049 0.320 O16 C10 #8 O1 6 1 6 0 114.510 3.142 0.025 0.064 0.320 C10 C11 #9 N12 1 57 55 0 122.968 5.103 0.052 0.199 0.300 N12 C11 #9 C10 55 57 1 0 122.968 5.103 0.005 0.018 0.300 C10 C11 #9 N15 1 57 55 0 123.732 5.867 0.052 0.229 0.300 N15 C11 #9 C10 55 57 1 0 123.732 5.867 0.004 0.019 0.300 N12 C11 #9 N15 55 57 55 0 113.285 -13.191 0.005 -0.020 0.125 N15 C11 #9 N12 55 57 55 0 113.285 -13.191 0.004 -0.017 0.125 C14 C13 #10 N12 1 1 55 0 103.149 -4.455 0.033 -0.110 0.300 N12 C13 #10 C14 55 1 1 0 103.149 -4.455 0.015 -0.051 0.300 C14 C13 #10 H131 1 1 5 0 112.038 1.489 0.033 0.028 0.227 H131 C13 #10 C14 5 1 1 0 112.038 1.489 0.000 0.000 0.070 C14 C13 #10 H132 1 1 5 0 111.991 1.442 0.033 0.027 0.227 H132 C13 #10 C14 5 1 1 0 111.991 1.442 0.000 0.000 0.070 N12 C13 #10 H131 55 1 5 0 109.594 1.087 0.015 0.016 0.397 H131 C13 #10 N12 5 1 55 0 109.594 1.087 0.000 0.000 0.030 N12 C13 #10 H132 55 1 5 0 109.575 1.068 0.015 0.016 0.397 H132 C13 #10 N12 5 1 55 0 109.575 1.068 0.000 0.000 0.030 H131 C13 #10 H132 5 1 5 0 110.249 1.413 0.000 0.000 0.115 H132 C13 #10 H131 5 1 5 0 110.249 1.413 0.000 0.000 0.115 C13 C14 #11 N15 1 1 55 0 103.201 -4.403 0.033 -0.109 0.300 N15 C14 #11 C13 55 1 1 0 103.201 -4.403 0.016 -0.054 0.300 C13 C14 #11 H141 1 1 5 0 112.037 1.488 0.033 0.028 0.227 H141 C14 #11 C13 5 1 1 0 112.037 1.488 0.000 0.000 0.070 C13 C14 #11 H142 1 1 5 0 112.000 1.451 0.033 0.027 0.227 H142 C14 #11 C13 5 1 1 0 112.000 1.451 0.000 0.000 0.070 N15 C14 #11 H141 55 1 5 0 109.559 1.052 0.016 0.017 0.397 H141 C14 #11 N15 5 1 55 0 109.559 1.052 0.000 0.000 0.030 N15 C14 #11 H142 55 1 5 0 109.551 1.044 0.016 0.017 0.397 H142 C14 #11 N15 5 1 55 0 109.551 1.044 0.000 0.000 0.030 H141 C14 #11 H142 5 1 5 0 110.248 1.412 0.000 0.000 0.115 H142 C14 #11 H141 5 1 5 0 110.248 1.412 0.000 0.000 0.115 O16 C17 #12 H171 6 1 5 0 111.158 2.581 0.005 0.014 0.436 H171 C17 #12 O16 5 1 6 0 111.158 2.581 0.001 0.000 0.013 O16 C17 #12 H172 6 1 5 0 110.690 2.113 0.005 0.012 0.436 H172 C17 #12 O16 5 1 6 0 110.690 2.113 0.000 0.000 0.013 O16 C17 #12 H173 6 1 5 0 108.030 -0.547 0.005 -0.003 0.436 H173 C17 #12 O16 5 1 6 0 108.030 -0.547 0.000 0.000 0.013 H171 C17 #12 H172 5 1 5 0 110.337 1.501 0.001 0.000 0.115 H172 C17 #12 H171 5 1 5 0 110.337 1.501 0.000 0.000 0.115 H171 C17 #12 H173 5 1 5 0 108.460 -0.376 0.001 0.000 0.115 H173 C17 #12 H171 5 1 5 0 108.460 -0.376 0.000 0.000 0.115 H172 C17 #12 H173 5 1 5 0 108.057 -0.779 0.000 0.000 0.115 H173 C17 #12 H172 5 1 5 0 108.057 -0.779 0.000 0.000 0.115 C2 O1 #13 C10 37 6 1 0 112.870 10.024 -0.006 -0.058 0.375 C10 O1 #13 C2 1 6 37 0 112.870 10.024 0.020 0.080 0.163 C7 O8 #14 C9 37 6 1 0 111.646 8.800 -0.008 -0.064 0.375 C9 O8 #14 C7 1 6 37 0 111.646 8.800 0.012 0.043 0.163 C10 O16 #15 C17 1 6 1 0 114.021 7.095 0.025 0.139 0.309 C17 O16 #15 C10 1 6 1 0 114.021 7.095 0.005 0.028 0.309 C11 N12 #16 C13 57 55 1 0 110.222 -10.384 0.005 -0.026 0.211 C13 N12 #16 C11 1 55 57 0 110.222 -10.384 0.015 -0.066 0.166 C11 N12 #16 H12 57 55 36 0 119.623 0.124 0.005 0.000 0.080 H12 N12 #16 C11 36 55 57 0 119.623 0.124 0.005 0.000 0.093 C13 N12 #16 H12 1 55 36 0 130.080 3.632 0.015 0.026 0.189 H12 N12 #16 C13 36 55 1 0 130.080 3.632 0.005 0.001 0.033 C11 N15 #17 C14 57 55 1 0 110.143 -10.463 0.004 -0.023 0.211 C14 N15 #17 C11 1 55 57 0 110.143 -10.463 0.016 -0.071 0.166 C11 N15 #17 H15 57 55 36 0 120.128 0.629 0.004 0.001 0.080 H15 N15 #17 C11 36 55 57 0 120.128 0.629 0.004 0.001 0.093 C14 N15 #17 H15 1 55 36 0 129.657 3.209 0.016 0.025 0.189 H15 N15 #17 C14 36 55 1 0 129.657 3.209 0.004 0.001 0.033 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3968 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 C2 C7 O1 #13 37 37 37 6 0.000 0.000 0.048 C3 C2 O1 C7 #6 37 37 6 37 0.000 0.000 0.048 C7 C2 O1 C3 #2 37 37 6 37 0.000 0.000 0.048 C2 C3 C4 H3 #18 37 37 37 5 0.814 0.000 0.015 C2 C3 H3 C4 #3 37 37 5 37 -0.821 0.000 0.015 C4 C3 H3 C2 #1 37 37 5 37 0.811 0.000 0.015 C3 C4 C5 H4 #19 37 37 37 5 0.411 0.000 0.015 C3 C4 H4 C5 #4 37 37 5 37 -0.411 0.000 0.015 C5 C4 H4 C3 #2 37 37 5 37 0.410 0.000 0.015 C4 C5 C6 H5 #20 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #5 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #3 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #21 37 37 37 5 -0.421 0.000 0.015 C5 C6 H6 C7 #6 37 37 5 37 0.421 0.000 0.015 C7 C6 H6 C5 #4 37 37 5 37 -0.422 0.000 0.015 C2 C7 C6 O8 #14 37 37 37 6 -0.299 0.000 0.048 C2 C7 O8 C6 #5 37 37 6 37 0.309 0.000 0.048 C6 C7 O8 C2 #1 37 37 6 37 -0.289 0.000 0.048 C10 C11 N12 N15 #17 1 57 55 55 -1.263 0.003 0.080 C10 C11 N15 N12 #16 1 57 55 55 1.275 0.003 0.080 N12 C11 N15 C10 #8 55 57 55 1 -1.154 0.002 0.080 C11 N12 C13 H12 #24 57 55 1 36 2.464 0.003 0.020 C11 N12 H12 C13 #10 57 55 36 1 -2.659 0.003 0.020 C13 N12 H12 C11 #9 1 55 36 57 3.022 0.004 0.020 C11 N15 C14 H15 #29 57 55 1 36 -2.421 0.003 0.020 C11 N15 H15 C14 #11 57 55 36 1 2.628 0.003 0.020 C14 N15 H15 C11 #9 1 55 36 57 -2.953 0.004 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0285 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C2 C3 #2 C4 #3 C5 37 37 37 37 0 0.048 0.000 0.000 7.000 0.000 C2 C3 #2 C4 #3 H4 37 37 37 5 0 -179.477 0.001 0.000 7.000 0.000 C2 C7 #6 C6 #5 C5 37 37 37 37 0 -1.421 0.004 0.000 7.000 0.000 C2 C7 #6 C6 #5 H6 37 37 37 5 0 179.066 0.002 0.000 7.000 0.000 C2 C7 #6 O8 #14 C9 37 37 6 1 0 15.527 0.314 0.000 4.382 0.000 C2 O1 #13 C10 #8 C9 37 6 1 1 0 -41.463 0.044 0.000 0.000 0.200 C2 O1 #13 C10 #8 C11 37 6 1 57 0 -158.014 0.059 0.000 0.000 0.200 C2 O1 #13 C10 #8 O16 37 6 1 6 0 81.871 0.059 0.000 0.000 0.200 C3 C2 #1 C7 #6 C6 37 37 37 37 0 1.971 0.008 0.000 7.000 0.000 C3 C2 #1 C7 #6 O8 37 37 37 6 0 -178.386 0.006 0.000 7.000 0.000 C3 C2 #1 O1 #13 C10 37 37 6 1 0 -166.853 0.227 0.000 4.382 0.000 C3 C4 #3 C5 #4 C6 37 37 37 37 0 0.501 0.001 0.000 7.000 0.000 C3 C4 #3 C5 #4 H5 37 37 37 5 0 -179.564 0.000 0.000 7.000 0.000 C4 C3 #2 C2 #1 C7 37 37 37 37 0 -1.281 0.003 0.000 7.000 0.000 C4 C3 #2 C2 #1 O1 37 37 37 6 0 178.754 0.003 0.000 7.000 0.000 C4 C5 #4 C6 #5 C7 37 37 37 37 0 0.186 0.000 0.000 7.000 0.000 C4 C5 #4 C6 #5 H6 37 37 37 5 0 179.701 0.000 0.000 7.000 0.000 C5 C4 #3 C3 #2 H3 37 37 37 5 0 179.112 0.002 0.000 7.000 0.000 C5 C6 #5 C7 #6 O8 37 37 37 6 0 178.913 0.003 0.000 7.000 0.000 C6 C5 #4 C4 #3 H4 37 37 37 5 0 -179.973 0.000 0.000 7.000 0.000 C6 C7 #6 C2 #1 O1 37 37 37 6 0 -178.066 0.008 0.000 7.000 0.000 C6 C7 #6 O8 #14 C9 37 37 6 1 0 -164.819 0.301 0.000 4.382 0.000 C7 C2 #1 C3 #2 H3 37 37 37 5 0 179.666 0.000 0.000 7.000 0.000 C7 C2 #1 O1 #13 C10 37 37 6 1 0 13.183 0.228 0.000 4.382 0.000 C7 C6 #5 C5 #4 H5 37 37 37 5 0 -179.749 0.000 0.000 7.000 0.000 C7 O8 #14 C9 #7 C10 37 6 1 1 0 -44.691 0.030 0.000 0.000 0.200 C7 O8 #14 C9 #7 H91 37 6 1 5 0 -165.878 0.014 0.000 0.000 0.106 C7 O8 #14 C9 #7 H92 37 6 1 5 0 78.432 0.023 0.000 0.000 0.106 C9 C10 #8 C11 #9 N12 1 1 57 55 0 87.025 0.000 0.000 0.000 0.000 C9 C10 #8 C11 #9 N15 1 1 57 55 0 -94.494 0.000 0.000 0.000 0.000 C9 C10 #8 O16 #15 C17 1 1 6 1 0 162.660 0.197 -0.681 0.755 0.755 C10 C11 #9 N12 #16 C13 1 57 55 1 0 178.741 0.005 0.000 10.000 0.000 C10 C11 #9 N12 #16 H12 1 57 55 36 0 1.575 0.008 0.000 10.000 0.000 C10 C11 #9 N15 #17 C14 1 57 55 1 0 -178.722 0.005 0.000 10.000 0.000 C10 C11 #9 N15 #17 H15 1 57 55 36 0 -1.522 0.007 0.000 10.000 0.000 C10 O16 #15 C17 #12 H171 1 6 1 5 0 53.309 0.679 0.571 0.319 0.570 C10 O16 #15 C17 #12 H172 1 6 1 5 0 -69.684 0.701 0.571 0.319 0.570 C10 O16 #15 C17 #12 H173 1 6 1 5 0 172.193 0.032 0.571 0.319 0.570 C11 C10 #8 C9 #7 O8 57 1 1 6 0 176.897 0.002 0.000 0.000 0.300 C11 C10 #8 C9 #7 H91 57 1 1 5 0 -64.008 0.003 0.000 0.000 0.300 C11 C10 #8 C9 #7 H92 57 1 1 5 0 55.645 0.004 0.000 0.000 0.300 C11 C10 #8 O16 #15 C17 57 1 6 1 0 -81.437 0.057 0.000 0.000 0.200 C11 N12 #16 C13 #10 C14 57 55 1 1 5 -0.072 0.000 0.000 0.000 0.000 C11 N12 #16 C13 #10 H131 57 55 1 5 0 119.411 -0.136 0.000 -0.058 -0.092 C11 N12 #16 C13 #10 H132 57 55 1 5 0 -119.491 -0.136 0.000 -0.058 -0.092 C11 N15 #17 C14 #11 C13 57 55 1 1 5 0.056 0.000 0.000 0.000 0.000 C11 N15 #17 C14 #11 H141 57 55 1 5 0 -119.438 -0.136 0.000 -0.058 -0.092 C11 N15 #17 C14 #11 H142 57 55 1 5 0 119.503 -0.136 0.000 -0.058 -0.092 C13 C14 #11 N15 #17 H15 1 1 55 36 0 -176.799 0.000 0.000 0.000 0.000 C13 N12 #16 C11 #9 N15 1 55 57 55 5 0.117 0.000 0.000 4.800 0.000 C14 C13 #10 N12 #16 H12 1 1 55 36 0 176.708 0.000 0.000 0.000 0.000 C14 N15 #17 C11 #9 N12 1 55 57 55 5 -0.110 0.000 0.000 4.800 0.000 C17 O16 #15 C10 #8 O1 1 6 1 6 0 38.465 0.136 0.229 -0.710 0.722 O1 C2 #1 C3 #2 H3 6 37 37 5 0 -0.299 0.000 0.000 7.000 0.000 O1 C2 #1 C7 #6 O8 6 37 37 6 0 1.576 0.005 0.000 7.000 0.000 O1 C10 #8 C9 #7 O8 6 1 1 6 0 59.978 1.353 0.408 1.397 0.961 O1 C10 #8 C9 #7 H91 6 1 1 5 0 179.073 0.000 -0.654 1.072 0.279 O1 C10 #8 C9 #7 H92 6 1 1 5 0 -61.275 0.341 -0.654 1.072 0.279 O1 C10 #8 C11 #9 N12 6 1 57 55 0 -154.200 0.000 0.000 0.000 0.000 O1 C10 #8 C11 #9 N15 6 1 57 55 0 24.280 0.000 0.000 0.000 0.000 O8 C7 #6 C6 #5 H6 6 37 37 5 0 -0.600 0.001 0.000 7.000 0.000 O8 C9 #7 C10 #8 O16 6 1 1 6 0 -66.572 1.489 0.408 1.397 0.961 O16 C10 #8 C9 #7 H91 6 1 1 5 0 52.523 0.160 -0.654 1.072 0.279 O16 C10 #8 C9 #7 H92 6 1 1 5 0 172.176 0.028 -0.654 1.072 0.279 O16 C10 #8 C11 #9 N12 6 1 57 55 0 -30.061 0.000 0.000 0.000 0.000 O16 C10 #8 C11 #9 N15 6 1 57 55 0 148.420 0.000 0.000 0.000 0.000 N12 C11 #9 N15 #17 H15 55 57 55 36 0 177.091 0.025 0.273 8.025 0.692 N12 C13 #10 C14 #11 N15 55 1 1 55 5 0.009 1.700 0.200 -0.800 1.500 N12 C13 #10 C14 #11 H141 55 1 1 5 0 117.779 0.299 0.000 0.000 0.300 N12 C13 #10 C14 #11 H142 55 1 1 5 0 -117.733 0.299 0.000 0.000 0.300 N15 C11 #9 N12 #16 H12 55 57 55 36 0 -177.049 0.026 0.273 8.025 0.692 N15 C14 #11 C13 #10 H131 55 1 1 5 0 -117.772 0.299 0.000 0.000 0.300 N15 C14 #11 C13 #10 H132 55 1 1 5 0 117.745 0.299 0.000 0.000 0.300 H3 C3 #2 C4 #3 H4 5 37 37 5 0 -0.413 0.000 0.000 7.000 0.000 H4 C4 #3 C5 #4 H5 5 37 37 5 0 -0.037 0.000 0.000 7.000 0.000 H5 C5 #4 C6 #5 H6 5 37 37 5 0 -0.235 0.000 0.000 7.000 0.000 H12 N12 #16 C13 #10 H131 36 55 1 5 0 -63.809 -0.046 0.000 -0.058 0.084 H12 N12 #16 C13 #10 H132 36 55 1 5 0 57.288 -0.041 0.000 -0.058 0.084 H131 C13 #10 C14 #11 H141 5 1 1 5 0 -0.003 0.598 0.284 -1.386 0.314 H131 C13 #10 C14 #11 H142 5 1 1 5 0 124.486 -0.570 0.284 -1.386 0.314 H132 C13 #10 C14 #11 H141 5 1 1 5 0 -124.485 -0.570 0.284 -1.386 0.314 H132 C13 #10 C14 #11 H142 5 1 1 5 0 0.003 0.598 0.284 -1.386 0.314 H141 C14 #11 N15 #17 H15 5 1 55 36 0 63.707 -0.046 0.000 -0.058 0.084 H142 C14 #11 N15 #17 H15 5 1 55 36 0 -57.352 -0.041 0.000 -0.058 0.084 TOTAL TORSION STRAIN ENERGY = 8.8363 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 107.836 26.924 59.428 -32.503 79.112 1.801 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #4 C2 #1 2.789 4.044 5.922 -1.878 -1.086 4.193 0.068 C6 #5 C3 #2 2.793 3.980 5.838 -1.858 1.971 4.193 0.068 C7 #6 C4 #3 2.788 4.050 5.929 -1.879 -1.086 4.193 0.068 C9 #7 C2 #1 2.690 4.263 6.195 -1.932 2.100 4.075 0.067 C9 #7 C3 #2 4.073 -0.067 0.067 -0.133 -3.383 4.075 0.067 C9 #7 C6 #5 3.586 0.018 0.324 -0.306 -2.877 4.075 0.067 C10 #8 C3 #2 3.610 0.006 0.299 -0.293 -6.787 4.075 0.067 C10 #8 C6 #5 4.103 -0.066 0.061 -0.127 -7.975 4.075 0.067 C10 #8 C7 #6 2.720 3.838 5.640 -1.802 4.934 4.075 0.067 C11 #9 C2 #1 3.598 0.004 0.292 -0.288 3.401 4.055 0.066 C11 #9 C7 #6 4.120 -0.065 0.054 -0.119 3.967 4.055 0.066 C13 #10 C9 #7 4.439 -0.048 0.014 -0.062 10.139 3.938 0.068 C13 #10 C10 #8 3.749 -0.061 0.126 -0.187 21.338 3.938 0.068 C14 #11 C9 #7 4.476 -0.046 0.013 -0.058 10.055 3.938 0.068 C14 #11 C10 #8 3.753 -0.061 0.124 -0.185 21.316 3.938 0.068 C17 #12 C2 #1 3.482 0.088 0.458 -0.370 2.172 4.075 0.067 C17 #12 C3 #2 4.267 -0.062 0.037 -0.098 -3.231 4.075 0.067 C17 #12 C7 #6 4.066 -0.067 0.068 -0.135 1.864 4.075 0.067 C17 #12 C9 #7 3.712 -0.056 0.143 -0.200 5.191 3.938 0.068 C17 #12 C11 #9 3.067 0.566 1.226 -0.659 13.509 3.914 0.068 O1 #13 C4 #3 3.637 -0.041 0.169 -0.210 3.673 3.936 0.063 O1 #13 C5 #4 4.157 -0.057 0.031 -0.088 4.292 3.936 0.063 O1 #13 C6 #5 3.693 -0.050 0.140 -0.190 3.618 3.936 0.063 O1 #13 C14 #11 4.176 -0.052 0.018 -0.070 -13.944 3.771 0.068 O1 #13 C17 #12 2.756 1.464 2.496 -1.032 -9.008 3.771 0.068 O8 #14 C3 #2 3.692 -0.050 0.140 -0.190 3.619 3.936 0.063 O8 #14 C4 #3 4.155 -0.057 0.031 -0.088 4.294 3.936 0.063 O8 #14 C5 #4 3.635 -0.041 0.170 -0.211 3.675 3.936 0.063 O8 #14 C11 #9 3.746 -0.069 0.068 -0.137 -14.362 3.742 0.069 O8 #14 C17 #12 4.113 -0.055 0.022 -0.077 -8.097 3.771 0.068 O8 #14 O1 #13 2.906 0.310 0.879 -0.568 11.072 3.558 0.076 O16 #15 C2 #1 3.074 0.551 1.174 -0.623 -3.684 3.936 0.063 O16 #15 C3 #2 4.226 -0.054 0.025 -0.079 6.523 3.936 0.063 O16 #15 C6 #5 4.504 -0.041 0.011 -0.052 6.124 3.936 0.063 O16 #15 C7 #6 3.277 0.168 0.581 -0.412 -4.611 3.936 0.063 O16 #15 C13 #10 4.184 -0.051 0.018 -0.069 -21.500 3.771 0.068 O16 #15 O8 #14 2.942 0.240 0.765 -0.525 16.897 3.558 0.076 N12 #16 C9 #7 3.230 0.123 0.528 -0.405 -16.878 3.819 0.068 N12 #16 C17 #12 3.405 -0.004 0.284 -0.288 -21.368 3.819 0.068 N12 #16 O1 #13 3.602 -0.074 0.079 -0.153 19.628 3.621 0.074 N12 #16 O16 #15 2.768 0.888 1.729 -0.841 39.299 3.621 0.074 N15 #17 C2 #1 3.994 -0.064 0.060 -0.125 -5.378 3.975 0.064 N15 #17 C9 #7 3.303 0.056 0.407 -0.351 -16.509 3.819 0.068 N15 #17 C17 #12 4.033 -0.062 0.034 -0.095 -18.079 3.819 0.068 N15 #17 O1 #13 2.746 0.991 1.876 -0.885 25.638 3.621 0.074 N15 #17 O16 #15 3.595 -0.074 0.081 -0.154 30.375 3.621 0.074 H3 #18 C5 #4 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025 H3 #18 C6 #5 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H3 #18 C7 #6 3.407 -0.005 0.094 -0.099 0.892 3.793 0.025 H3 #18 O1 #13 2.575 0.351 0.721 -0.370 -5.158 3.325 0.035 H4 #19 C2 #1 3.402 -0.005 0.095 -0.100 0.893 3.793 0.025 H4 #19 C6 #5 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #19 C7 #6 3.876 -0.024 0.019 -0.043 1.047 3.793 0.025 H4 #19 H3 #18 2.477 0.056 0.197 -0.141 2.218 2.970 0.022 H5 #20 C2 #1 3.877 -0.024 0.019 -0.043 1.047 3.793 0.025 H5 #20 C3 #2 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #20 C7 #6 3.399 -0.004 0.096 -0.100 0.894 3.793 0.025 H5 #20 H4 #19 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H6 #21 C2 #1 3.404 -0.005 0.095 -0.099 0.892 3.793 0.025 H6 #21 C3 #2 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H6 #21 C4 #3 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H6 #21 O8 #14 2.568 0.366 0.742 -0.377 -5.173 3.325 0.035 H6 #21 H5 #20 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H91 #22 C2 #1 3.729 -0.024 0.031 -0.055 0.000 3.793 0.025 H91 #22 C7 #6 3.222 0.039 0.181 -0.142 0.000 3.793 0.025 H91 #22 C11 #9 2.728 0.339 0.664 -0.325 0.000 3.563 0.029 H91 #22 O1 #13 3.393 -0.035 0.027 -0.062 0.000 3.325 0.035 H91 #22 O16 #15 2.630 0.253 0.575 -0.323 0.000 3.325 0.035 H91 #22 N12 #16 3.048 -0.004 0.132 -0.136 0.000 3.409 0.033 H92 #23 C2 #1 2.979 0.198 0.433 -0.235 0.000 3.793 0.025 H92 #23 C6 #5 3.879 -0.024 0.018 -0.042 0.000 3.793 0.025 H92 #23 C7 #6 2.711 0.688 1.118 -0.430 0.000 3.793 0.025 H92 #23 C11 #9 2.673 0.447 0.817 -0.370 0.000 3.563 0.029 H92 #23 O1 #13 2.738 0.121 0.370 -0.249 0.000 3.325 0.035 H92 #23 O16 #15 3.386 -0.035 0.028 -0.063 0.000 3.325 0.035 H92 #23 N12 #16 3.569 -0.030 0.018 -0.049 0.000 3.409 0.033 H92 #23 N15 #17 3.105 -0.015 0.106 -0.121 0.000 3.409 0.033 H12 #24 C9 #7 3.301 -0.033 0.030 -0.063 12.486 3.276 0.033 H12 #24 C10 #8 2.678 0.132 0.376 -0.245 27.318 3.276 0.033 H12 #24 C14 #11 3.365 -0.032 0.023 -0.055 16.066 3.276 0.033 H12 #24 C17 #12 3.176 -0.032 0.049 -0.081 12.969 3.276 0.033 H12 #24 O16 #15 2.452 -0.019 0.021 -0.039 -33.446 2.469 0.019 H12 #24 N15 #17 3.152 -0.036 0.035 -0.071 -27.788 3.146 0.036 H12 #24 H91 #22 2.891 -0.020 0.013 -0.034 0.000 2.792 0.021 H131 #25 C11 #9 3.020 0.049 0.218 -0.169 0.000 3.563 0.029 H131 #25 N15 #17 3.108 -0.015 0.104 -0.120 0.000 3.409 0.033 H131 #25 H12 #24 2.677 -0.020 0.036 -0.056 0.000 2.792 0.021 H132 #26 C11 #9 3.020 0.049 0.217 -0.169 0.000 3.563 0.029 H132 #26 N15 #17 3.107 -0.015 0.105 -0.120 0.000 3.409 0.033 H132 #26 H12 #24 2.647 -0.018 0.041 -0.060 0.000 2.792 0.021 H141 #27 C11 #9 3.019 0.049 0.218 -0.169 0.000 3.563 0.029 H141 #27 N12 #16 3.106 -0.015 0.105 -0.120 0.000 3.409 0.033 H141 #27 H131 #25 2.361 0.142 0.334 -0.191 0.000 2.970 0.022 H141 #27 H132 #26 2.965 -0.022 0.022 -0.044 0.000 2.970 0.022 H142 #28 C11 #9 3.019 0.049 0.218 -0.169 0.000 3.563 0.029 H142 #28 N12 #16 3.105 -0.015 0.105 -0.120 0.000 3.409 0.033 H142 #28 H131 #25 2.965 -0.022 0.022 -0.044 0.000 2.970 0.022 H142 #28 H132 #26 2.360 0.144 0.336 -0.192 0.000 2.970 0.022 H15 #29 C2 #1 3.542 -0.029 0.019 -0.048 3.432 3.403 0.031 H15 #29 C9 #7 3.438 -0.030 0.018 -0.048 11.996 3.276 0.033 H15 #29 C10 #8 2.701 0.111 0.342 -0.232 27.093 3.276 0.033 H15 #29 C13 #10 3.365 -0.032 0.023 -0.056 16.066 3.276 0.033 H15 #29 O1 #13 2.423 -0.019 0.024 -0.043 -21.902 2.469 0.019 H15 #29 N12 #16 3.154 -0.036 0.035 -0.071 -27.770 3.146 0.036 H15 #29 H141 #27 2.672 -0.019 0.037 -0.056 0.000 2.792 0.021 H15 #29 H142 #28 2.642 -0.018 0.042 -0.061 0.000 2.792 0.021 H171 #30 C2 #1 3.931 -0.023 0.016 -0.039 0.000 3.793 0.025 H171 #30 C10 #8 2.638 0.585 1.004 -0.419 0.000 3.599 0.028 H171 #30 C11 #9 2.761 0.284 0.585 -0.301 0.000 3.563 0.029 H171 #30 O1 #13 2.896 0.021 0.194 -0.174 0.000 3.325 0.035 H171 #30 N12 #16 3.021 0.003 0.147 -0.144 0.000 3.409 0.033 H171 #30 N15 #17 3.508 -0.032 0.023 -0.054 0.000 3.409 0.033 H172 #31 C2 #1 2.989 0.188 0.418 -0.231 0.000 3.793 0.025 H172 #31 C3 #2 3.490 -0.015 0.070 -0.085 0.000 3.793 0.025 H172 #31 C7 #6 3.714 -0.024 0.032 -0.056 0.000 3.793 0.025 H172 #31 C10 #8 2.756 0.330 0.647 -0.317 0.000 3.599 0.028 H172 #31 C11 #9 3.685 -0.027 0.019 -0.046 0.000 3.563 0.029 H172 #31 O1 #13 2.575 0.352 0.722 -0.370 0.000 3.325 0.035 H173 #32 C10 #8 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-METHYL-5-(2-(2-PYRAZINYL)VINYL)-3H-1,2-DITHIOLE-3-THIONE 981051411 New Structure Name/Conformational Index: DUVHUX10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S S3 #3 S=C N1 #4 NPYD N2 #5 NPYD C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 C=C C6 #11 C=C C7 #12 CSS C8 #13 C=C C9 #14 C=C C10 #15 CR H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H101 #21 HC H102 #22 HC H103 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 15 S3 #3 16 N1 #4 38 N2 #5 38 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 2 C6 #11 2 C7 #12 3 C8 #13 2 C9 #14 2 C10 #15 1 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H101 #21 5 H102 #22 5 H103 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 N1 #4 0.000 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H101 #21 0.000 H102 #22 0.000 H103 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.101 S2 #2 -0.141 S3 #3 -0.380 N1 #4 -0.620 N2 #5 -0.620 C1 #6 0.338 C2 #7 0.160 C3 #8 0.160 C4 #9 0.160 C5 #10 -0.178 C6 #11 -0.150 C7 #12 0.507 C8 #13 -0.124 C9 #14 0.101 C10 #15 0.138 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H101 #21 0.000 H102 #22 0.000 H103 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 64.08286 Bond Stretching 2.64179 Angle Bending 4.60321 Out-of-Plane Bending 0.04476 Stretch-Bend 0.93025 Bond Torsion Rotatable Bonds -1.13858 Ring Bonds -0.21490 Total Torsion -1.35348 Nonbonded vdW Repulsion 51.53873 vdW Attraction -24.95874 Net vdW 26.57999 Electrostatic 30.63635 RMS gradient = 2.98E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 S2 #2 15 15 0 2.028 2.050 -0.022 0.094 2.531 S1 #1 C9 #14 15 2 0 1.748 1.720 0.028 0.202 3.896 S2 #2 C7 #12 15 3 0 1.757 1.748 0.009 0.022 3.536 S3 #3 C7 #12 16 3 0 1.677 1.665 0.012 0.046 4.735 N1 #4 C1 #6 38 37 0 1.357 1.333 0.024 0.219 5.737 N1 #4 C4 #9 38 37 0 1.354 1.333 0.021 0.175 5.737 N2 #5 C2 #7 38 37 0 1.357 1.333 0.024 0.224 5.737 N2 #5 C3 #8 38 37 0 1.351 1.333 0.018 0.123 5.737 C1 #6 C2 #7 37 37 0 1.394 1.374 0.020 0.148 5.573 C1 #6 C5 #10 37 2 1 1.471 1.449 0.022 0.161 5.007 C2 #7 H2 #16 37 5 0 1.085 1.084 0.001 0.000 5.306 C3 #8 C4 #9 37 37 0 1.384 1.374 0.010 0.039 5.573 C3 #8 H3 #17 37 5 0 1.084 1.084 0.000 0.000 5.306 C4 #9 H4 #18 37 5 0 1.084 1.084 0.000 0.000 5.306 C5 #10 C6 #11 2 2 0 1.346 1.333 0.013 0.114 9.505 C5 #10 H5 #19 2 5 0 1.086 1.083 0.003 0.002 5.170 C6 #11 C9 #14 2 2 1 1.460 1.430 0.030 0.327 5.310 C6 #11 H6 #20 2 5 0 1.089 1.083 0.006 0.013 5.170 C7 #12 C8 #13 3 2 1 1.502 1.468 0.034 0.346 4.565 C8 #13 C9 #14 2 2 0 1.353 1.333 0.020 0.254 9.505 C8 #13 C10 #15 2 1 0 1.502 1.482 0.020 0.129 4.539 C10 #15 H101 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #15 H102 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #15 H103 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.6418 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 S1 #1 C9 15 15 2 0 94.397 97.789 -3.392 0.376 1.457 S1 S2 #2 C7 15 15 3 0 95.661 99.399 -3.738 0.441 1.403 C1 N1 #4 C4 37 38 37 0 115.904 115.406 0.498 0.006 1.085 C2 N2 #5 C3 37 38 37 0 115.076 115.406 -0.330 0.003 1.085 N1 C1 #6 C2 38 37 37 0 120.958 126.139 -5.181 0.363 0.596 N1 C1 #6 C5 38 37 2 1 117.975 117.220 0.755 0.013 1.029 C2 C1 #6 C5 37 37 2 1 121.067 119.695 1.372 0.029 0.712 N2 C2 #7 C1 38 37 37 0 123.199 126.139 -2.940 0.115 0.596 N2 C2 #7 H2 38 37 5 0 114.985 115.588 -0.603 0.006 0.693 C1 C2 #7 H2 37 37 5 0 121.816 120.571 1.245 0.019 0.563 N2 C3 #8 C4 38 37 37 0 122.264 126.139 -3.875 0.201 0.596 N2 C3 #8 H3 38 37 5 0 116.131 115.588 0.543 0.004 0.693 C4 C3 #8 H3 37 37 5 0 121.605 120.571 1.034 0.013 0.563 N1 C4 #9 C3 38 37 37 0 122.599 126.139 -3.540 0.168 0.596 N1 C4 #9 H4 38 37 5 0 115.970 115.588 0.382 0.002 0.693 C3 C4 #9 H4 37 37 5 0 121.430 120.571 0.859 0.009 0.563 C1 C5 #10 C6 37 2 2 1 123.652 117.508 6.144 0.474 0.598 C1 C5 #10 H5 37 2 5 1 115.226 117.423 -2.197 0.053 0.491 C6 C5 #10 H5 2 2 5 0 121.119 121.004 0.115 0.000 0.535 C5 C6 #11 C9 2 2 2 1 127.013 121.550 5.463 0.470 0.747 C5 C6 #11 H6 2 2 5 0 117.219 121.004 -3.785 0.172 0.535 C9 C6 #11 H6 2 2 5 1 115.768 118.442 -2.674 0.074 0.463 S2 C7 #12 S3 15 3 16 0 120.993 124.329 -3.336 0.245 0.981 S2 C7 #12 C8 15 3 2 1 111.418 112.105 -0.687 0.011 1.057 S3 C7 #12 C8 16 3 2 1 127.574 124.850 2.724 0.141 0.881 C7 C8 #13 C9 3 2 2 1 115.273 111.297 3.976 0.184 0.545 C7 C8 #13 C10 3 2 1 1 117.911 116.104 1.807 0.049 0.698 C9 C8 #13 C10 2 2 1 0 126.787 122.141 4.646 0.308 0.672 S1 C9 #14 C6 15 2 2 1 118.695 119.466 -0.771 0.012 0.949 S1 C9 #14 C8 15 2 2 0 117.613 121.553 -3.940 0.325 0.931 C6 C9 #14 C8 2 2 2 1 123.483 121.550 1.933 0.060 0.747 C8 C10 #15 H101 2 1 5 0 113.235 110.292 2.943 0.118 0.632 C8 C10 #15 H102 2 1 5 0 110.784 110.292 0.492 0.003 0.632 C8 C10 #15 H103 2 1 5 0 110.473 110.292 0.181 0.000 0.632 H101 C10 #15 H102 5 1 5 0 105.597 108.836 -3.239 0.121 0.516 H101 C10 #15 H103 5 1 5 0 107.763 108.836 -1.073 0.013 0.516 H102 C10 #15 H103 5 1 5 0 108.772 108.836 -0.064 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 4.6032 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 S1 #1 C9 15 15 2 0 94.397 -3.392 -0.022 0.047 0.250 C9 S1 #1 S2 2 15 15 0 94.397 -3.392 0.028 -0.059 0.250 S1 S2 #2 C7 15 15 3 0 95.661 -3.738 -0.022 0.052 0.250 C7 S2 #2 S1 3 15 15 0 95.661 -3.738 0.009 -0.022 0.250 C1 N1 #4 C4 37 38 37 0 115.904 0.498 0.024 -0.010 -0.342 C4 N1 #4 C1 37 38 37 0 115.904 0.498 0.021 -0.009 -0.342 C2 N2 #5 C3 37 38 37 0 115.076 -0.330 0.024 0.007 -0.342 C3 N2 #5 C2 37 38 37 0 115.076 -0.330 0.018 0.005 -0.342 N1 C1 #6 C2 38 37 37 0 120.958 -5.181 0.024 0.143 -0.466 C2 C1 #6 N1 37 37 38 0 120.958 -5.181 0.020 0.108 -0.424 N1 C1 #6 C5 38 37 2 1 117.975 0.755 0.024 0.013 0.300 C5 C1 #6 N1 2 37 38 1 117.975 0.755 0.022 0.012 0.300 C2 C1 #6 C5 37 37 2 1 121.067 1.372 0.020 0.016 0.235 C5 C1 #6 C2 2 37 37 1 121.067 1.372 0.022 0.024 0.321 N2 C2 #7 C1 38 37 37 0 123.199 -2.940 0.024 0.082 -0.466 C1 C2 #7 N2 37 37 38 0 123.199 -2.940 0.020 0.061 -0.424 N2 C2 #7 H2 38 37 5 0 114.985 -0.603 0.024 -0.014 0.389 H2 C2 #7 N2 5 37 38 0 114.985 -0.603 0.001 0.000 0.267 C1 C2 #7 H2 37 37 5 0 121.816 1.245 0.020 0.015 0.250 H2 C2 #7 C1 5 37 37 0 121.816 1.245 0.001 0.001 0.279 N2 C3 #8 C4 38 37 37 0 122.264 -3.875 0.018 0.080 -0.466 C4 C3 #8 N2 37 37 38 0 122.264 -3.875 0.010 0.041 -0.424 N2 C3 #8 H3 38 37 5 0 116.131 0.543 0.018 0.009 0.389 H3 C3 #8 N2 5 37 38 0 116.131 0.543 0.000 0.000 0.267 C4 C3 #8 H3 37 37 5 0 121.605 1.034 0.010 0.007 0.250 H3 C3 #8 C4 5 37 37 0 121.605 1.034 0.000 0.000 0.279 N1 C4 #9 C3 38 37 37 0 122.599 -3.540 0.021 0.087 -0.466 C3 C4 #9 N1 37 37 38 0 122.599 -3.540 0.010 0.038 -0.424 N1 C4 #9 H4 38 37 5 0 115.970 0.382 0.021 0.008 0.389 H4 C4 #9 N1 5 37 38 0 115.970 0.382 0.000 0.000 0.267 C3 C4 #9 H4 37 37 5 0 121.430 0.859 0.010 0.005 0.250 H4 C4 #9 C3 5 37 37 0 121.430 0.859 0.000 0.000 0.279 C1 C5 #10 C6 37 2 2 2 123.652 6.144 0.022 0.057 0.172 C6 C5 #10 C1 2 2 37 2 123.652 6.144 0.013 0.029 0.143 C1 C5 #10 H5 37 2 5 2 115.226 -2.197 0.022 -0.034 0.288 H5 C5 #10 C1 5 2 37 2 115.226 -2.197 0.003 -0.002 0.153 C6 C5 #10 H5 2 2 5 0 121.119 0.115 0.013 0.001 0.207 H5 C5 #10 C6 5 2 2 0 121.119 0.115 0.003 0.000 0.157 C5 C6 #11 C9 2 2 2 1 127.013 5.463 0.013 0.039 0.219 C9 C6 #11 C5 2 2 2 1 127.013 5.463 0.030 0.103 0.250 C5 C6 #11 H6 2 2 5 0 117.219 -3.785 0.013 -0.026 0.207 H6 C6 #11 C5 5 2 2 0 117.219 -3.785 0.006 -0.009 0.157 C9 C6 #11 H6 2 2 5 1 115.768 -2.674 0.030 -0.054 0.267 H6 C6 #11 C9 5 2 2 1 115.768 -2.674 0.006 -0.006 0.159 S2 C7 #12 S3 15 3 16 0 120.993 -3.336 0.009 -0.039 0.500 S3 C7 #12 S2 16 3 15 0 120.993 -3.336 0.012 -0.049 0.500 S2 C7 #12 C8 15 3 2 1 111.418 -0.687 0.009 -0.008 0.500 C8 C7 #12 S2 2 3 15 1 111.418 -0.687 0.034 -0.017 0.300 S3 C7 #12 C8 16 3 2 1 127.574 2.724 0.012 0.040 0.500 C8 C7 #12 S3 2 3 16 1 127.574 2.724 0.034 0.069 0.300 C7 C8 #13 C9 3 2 2 2 115.273 3.976 0.034 0.038 0.112 C9 C8 #13 C7 2 2 3 2 115.273 3.976 0.020 0.030 0.155 C7 C8 #13 C10 3 2 1 2 117.911 1.807 0.034 0.044 0.292 C10 C8 #13 C7 1 2 3 2 117.911 1.807 0.020 0.022 0.244 C9 C8 #13 C10 2 2 1 0 126.787 4.646 0.020 0.047 0.207 C10 C8 #13 C9 1 2 2 0 126.787 4.646 0.020 0.048 0.203 S1 C9 #14 C6 15 2 2 1 118.695 -0.771 0.028 -0.027 0.500 C6 C9 #14 S1 2 2 15 1 118.695 -0.771 0.030 -0.018 0.300 S1 C9 #14 C8 15 2 2 0 117.613 -3.940 0.028 -0.137 0.500 C8 C9 #14 S1 2 2 15 0 117.613 -3.940 0.020 -0.058 0.300 C6 C9 #14 C8 2 2 2 1 123.483 1.933 0.030 0.037 0.250 C8 C9 #14 C6 2 2 2 1 123.483 1.933 0.020 0.021 0.219 C8 C10 #15 H101 2 1 5 0 113.235 2.943 0.020 0.035 0.234 H101 C10 #15 C8 5 1 2 0 113.235 2.943 0.000 0.000 0.088 C8 C10 #15 H102 2 1 5 0 110.784 0.492 0.020 0.006 0.234 H102 C10 #15 C8 5 1 2 0 110.784 0.492 0.002 0.000 0.088 C8 C10 #15 H103 2 1 5 0 110.473 0.181 0.020 0.002 0.234 H103 C10 #15 C8 5 1 2 0 110.473 0.181 0.002 0.000 0.088 H101 C10 #15 H102 5 1 5 0 105.597 -3.239 0.000 0.000 0.115 H102 C10 #15 H101 5 1 5 0 105.597 -3.239 0.002 -0.002 0.115 H101 C10 #15 H103 5 1 5 0 107.763 -1.073 0.000 0.000 0.115 H103 C10 #15 H101 5 1 5 0 107.763 -1.073 0.002 -0.001 0.115 H102 C10 #15 H103 5 1 5 0 108.772 -0.064 0.002 0.000 0.115 H103 C10 #15 H102 5 1 5 0 108.772 -0.064 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9302 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C5 #10 38 37 37 2 -0.095 0.000 0.035 N1 C1 C5 C2 #7 38 37 2 37 0.092 0.000 0.035 C2 C1 C5 N1 #4 37 37 2 38 -0.095 0.000 0.035 N2 C2 C1 H2 #16 38 37 37 5 0.000 0.000 0.046 N2 C2 H2 C1 #6 38 37 5 37 0.000 0.000 0.046 C1 C2 H2 N2 #5 37 37 5 38 0.000 0.000 0.046 N2 C3 C4 H3 #17 38 37 37 5 0.000 0.000 0.046 N2 C3 H3 C4 #9 38 37 5 37 0.000 0.000 0.046 C4 C3 H3 N2 #5 37 37 5 38 0.000 0.000 0.046 N1 C4 C3 H4 #18 38 37 37 5 0.000 0.000 0.046 N1 C4 H4 C3 #8 38 37 5 37 0.000 0.000 0.046 C3 C4 H4 N1 #4 37 37 5 38 0.000 0.000 0.046 C1 C5 C6 H5 #19 37 2 2 5 0.503 0.000 0.017 C1 C5 H5 C6 #11 37 2 5 2 -0.463 0.000 0.017 C6 C5 H5 C1 #6 2 2 5 37 0.489 0.000 0.017 C5 C6 C9 H6 #20 2 2 2 5 0.157 0.000 0.013 C5 C6 H6 C9 #14 2 2 5 2 -0.141 0.000 0.013 C9 C6 H6 C5 #10 2 2 5 2 0.139 0.000 0.013 S2 C7 S3 C8 #13 15 3 16 2 -1.190 0.004 0.130 S2 C7 C8 S3 #3 15 3 2 16 1.096 0.003 0.130 S3 C7 C8 S2 #2 16 3 2 15 -1.287 0.005 0.130 C7 C8 C9 C10 #15 3 2 2 1 1.620 0.001 0.026 C7 C8 C10 C9 #14 3 2 1 2 -1.658 0.002 0.026 C9 C8 C10 C7 #12 2 2 1 3 1.829 0.002 0.026 S1 C9 C6 C8 #13 15 2 2 2 -4.493 0.009 0.020 S1 C9 C8 C6 #11 15 2 2 2 4.448 0.009 0.020 C6 C9 C8 S1 #1 2 2 2 15 -4.726 0.010 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0448 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 S2 #2 C7 #12 S3 15 15 3 16 0 159.246 0.179 0.000 1.423 0.000 S1 S2 #2 C7 #12 C8 15 15 3 2 2 -22.032 0.200 0.000 1.423 0.000 S1 C9 #14 C6 #11 C5 15 2 2 2 1 -22.470 0.263 0.000 1.800 0.000 S1 C9 #14 C6 #11 H6 15 2 2 5 1 157.356 0.267 0.000 1.800 0.000 S1 C9 #14 C8 #13 C7 15 2 2 3 0 3.077 0.035 0.000 12.000 0.000 S1 C9 #14 C8 #13 C10 15 2 2 1 0 -178.945 0.004 0.000 12.000 0.000 S2 S1 #1 C9 #14 C6 15 15 2 2 2 168.908 0.053 0.000 1.423 0.000 S2 S1 #1 C9 #14 C8 15 15 2 2 0 -16.164 0.110 0.000 1.423 0.000 S2 C7 #12 C8 #13 C9 15 3 2 2 1 14.992 0.167 0.000 2.500 0.000 S2 C7 #12 C8 #13 C10 15 3 2 1 1 -163.175 0.209 0.000 2.500 0.000 S3 C7 #12 C8 #13 C9 16 3 2 2 1 -166.391 0.138 0.000 2.500 0.000 S3 C7 #12 C8 #13 C10 16 3 2 1 1 15.442 0.177 0.000 2.500 0.000 N1 C1 #6 C2 #7 N2 38 37 37 38 0 -0.021 0.000 0.000 7.000 0.000 N1 C1 #6 C2 #7 H2 38 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 N1 C1 #6 C5 #10 C6 38 37 2 2 1 0.985 0.001 0.000 2.000 0.000 N1 C1 #6 C5 #10 H5 38 37 2 5 1 -178.459 0.001 0.000 2.000 0.000 N1 C4 #9 C3 #8 N2 38 37 37 38 0 0.003 0.000 0.000 7.000 0.000 N1 C4 #9 C3 #8 H3 38 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 N2 C2 #7 C1 #6 C5 38 37 37 2 0 -179.910 0.000 0.000 7.000 0.000 N2 C3 #8 C4 #9 H4 38 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C1 N1 #4 C4 #9 C3 37 38 37 37 0 -0.067 0.000 0.000 7.000 0.000 C1 N1 #4 C4 #9 H4 37 38 37 5 0 179.931 0.000 0.000 7.000 0.000 C1 C2 #7 N2 #5 C3 37 37 38 37 0 -0.043 0.000 0.000 7.000 0.000 C1 C5 #10 C6 #11 C9 37 2 2 2 0 179.870 0.000 0.000 12.000 0.000 C1 C5 #10 C6 #11 H6 37 2 2 5 0 0.047 0.000 0.000 12.000 0.000 C2 N2 #5 C3 #8 C4 37 38 37 37 0 0.051 0.000 0.000 7.000 0.000 C2 N2 #5 C3 #8 H3 37 38 37 5 0 -179.950 0.000 0.000 7.000 0.000 C2 C1 #6 N1 #4 C4 37 37 38 37 0 0.074 0.000 0.000 7.000 0.000 C2 C1 #6 C5 #10 C6 37 37 2 2 1 -179.123 0.001 0.000 1.542 0.434 C2 C1 #6 C5 #10 H5 37 37 2 5 1 1.433 -0.356 0.000 1.308 -0.357 C3 N2 #5 C2 #7 H2 37 38 37 5 0 179.935 0.000 0.000 7.000 0.000 C4 N1 #4 C1 #6 C5 37 38 37 2 0 179.967 0.000 0.000 7.000 0.000 C5 C1 #6 C2 #7 H2 2 37 37 5 0 0.114 0.000 0.000 7.000 0.000 C5 C6 #11 C9 #14 C8 2 2 2 2 1 162.920 0.306 0.094 1.621 0.877 C6 C9 #14 C8 #13 C7 2 2 2 3 0 177.743 0.019 0.000 12.000 0.000 C6 C9 #14 C8 #13 C10 2 2 2 1 0 -4.280 0.067 0.000 12.000 0.000 C7 S2 #2 S1 #1 C9 3 15 15 2 0 19.952 -1.573 -1.400 -8.300 1.000 C7 C8 #13 C10 #15 H101 3 2 1 5 2 164.644 -0.017 0.000 0.000 -0.108 C7 C8 #13 C10 #15 H102 3 2 1 5 2 46.226 -0.013 0.000 0.000 -0.108 C7 C8 #13 C10 #15 H103 3 2 1 5 2 -74.380 -0.015 0.000 0.000 -0.108 C8 C9 #14 C6 #11 H6 2 2 2 5 1 -17.255 -0.269 0.317 1.421 -0.870 C9 C6 #11 C5 #10 H5 2 2 2 5 0 -0.718 0.002 0.000 12.000 0.000 C9 C8 #13 C10 #15 H101 2 2 1 5 0 -13.286 0.000 0.501 -0.410 -0.535 C9 C8 #13 C10 #15 H102 2 2 1 5 0 -131.705 -0.631 0.501 -0.410 -0.535 C9 C8 #13 C10 #15 H103 2 2 1 5 0 107.690 -0.679 0.501 -0.410 -0.535 H3 C3 #8 C4 #9 H4 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000 H5 C5 #10 C6 #11 H6 5 2 2 5 0 179.459 0.001 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -1.3535 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 56.078 26.580 51.539 -24.959 30.636 -1.139 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S3 #3 S1 #1 4.418 -0.258 0.360 -0.618 2.139 4.529 0.263 N2 #5 N1 #4 2.834 0.960 1.822 -0.862 33.190 3.735 0.072 C1 #6 S1 #1 4.634 -0.112 0.048 -0.160 -2.423 4.286 0.134 C3 #8 C1 #6 2.693 5.604 7.946 -2.342 4.916 4.193 0.068 C4 #9 C2 #7 2.665 6.149 8.650 -2.501 2.348 4.193 0.068 C5 #10 S1 #1 3.183 2.366 4.202 -1.835 1.388 4.286 0.134 C5 #10 S2 #2 4.932 -0.085 0.021 -0.106 1.677 4.286 0.134 C5 #10 N2 #5 3.758 -0.053 0.142 -0.195 7.235 3.995 0.065 C5 #10 C3 #8 4.163 -0.068 0.074 -0.142 -2.250 4.193 0.068 C5 #10 C4 #9 3.646 0.044 0.381 -0.337 -1.923 4.193 0.068 C6 #11 S2 #2 4.194 -0.132 0.176 -0.308 1.241 4.286 0.134 C6 #11 S3 #3 5.306 -0.068 0.013 -0.081 3.534 4.459 0.128 C6 #11 N1 #4 2.854 1.845 2.995 -1.149 7.976 3.995 0.065 C6 #11 C2 #7 3.738 -0.004 0.283 -0.287 -1.578 4.193 0.068 C6 #11 C4 #9 4.206 -0.068 0.065 -0.133 -1.872 4.193 0.068 C7 #12 C6 #11 3.804 -0.047 0.169 -0.217 -4.911 4.095 0.067 C8 #13 C5 #10 3.721 0.003 0.299 -0.295 1.459 4.193 0.068 C9 #14 S3 #3 4.005 -0.028 0.487 -0.514 -2.357 4.459 0.128 C9 #14 N1 #4 4.311 -0.055 0.024 -0.079 -4.769 3.995 0.065 C9 #14 C1 #6 3.867 -0.043 0.187 -0.230 2.173 4.193 0.068 C10 #15 S1 #1 4.117 -0.127 0.156 -0.283 -0.834 4.180 0.128 C10 #15 S2 #2 4.086 -0.126 0.171 -0.297 -1.173 4.180 0.128 C10 #15 S3 #3 3.247 2.091 3.712 -1.621 -3.967 4.372 0.118 C10 #15 C5 #10 4.369 -0.057 0.027 -0.084 -1.853 4.075 0.067 C10 #15 C6 #11 3.059 1.023 1.875 -0.852 -1.661 4.075 0.067 H2 #16 N1 #4 3.382 -0.032 0.041 -0.073 -6.748 3.450 0.032 H2 #16 C3 #8 3.251 0.029 0.163 -0.134 1.811 3.793 0.025 H2 #16 C4 #9 3.750 -0.025 0.028 -0.053 2.098 3.793 0.025 H2 #16 C5 #10 2.745 0.596 0.993 -0.397 -2.384 3.793 0.025 H3 #17 N1 #4 3.384 -0.032 0.041 -0.072 -6.745 3.450 0.032 H3 #17 C1 #6 3.777 -0.025 0.026 -0.051 4.405 3.793 0.025 H3 #17 C2 #7 3.260 0.027 0.158 -0.132 1.806 3.793 0.025 H4 #18 N2 #5 3.377 -0.032 0.042 -0.073 -6.759 3.450 0.032 H4 #18 C1 #6 3.268 0.024 0.153 -0.130 3.810 3.793 0.025 H4 #18 C2 #7 3.749 -0.025 0.028 -0.053 2.098 3.793 0.025 H4 #18 H3 #17 2.517 0.037 0.163 -0.126 2.183 2.970 0.022 H5 #19 S1 #1 2.849 1.055 1.765 -0.711 -1.735 3.929 0.044 H5 #19 N1 #4 3.370 -0.031 0.043 -0.075 -6.773 3.450 0.032 H5 #19 C2 #7 2.661 0.848 1.333 -0.485 2.205 3.793 0.025 H5 #19 C9 #14 2.796 0.477 0.830 -0.353 1.326 3.793 0.025 H5 #19 H2 #16 2.458 0.066 0.214 -0.147 2.979 2.970 0.022 H6 #20 S1 #1 3.711 -0.038 0.091 -0.129 -1.003 3.929 0.044 H6 #20 N1 #4 2.482 0.831 1.368 -0.537 -12.198 3.450 0.032 H6 #20 C1 #6 2.671 0.813 1.286 -0.473 4.645 3.793 0.025 H6 #20 C2 #7 4.056 -0.021 0.010 -0.032 1.941 3.793 0.025 H6 #20 C4 #9 3.790 -0.025 0.025 -0.049 2.075 3.793 0.025 H6 #20 C8 #13 2.702 0.715 1.154 -0.439 -1.680 3.793 0.025 H6 #20 C10 #15 2.729 0.377 0.713 -0.337 2.477 3.599 0.028 H6 #20 H5 #19 3.064 -0.021 0.014 -0.035 1.800 2.970 0.022 H101 #21 S3 #3 4.330 -0.036 0.023 -0.058 0.000 4.159 0.038 H101 #21 C5 #10 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025 H101 #21 C6 #11 2.714 0.681 1.108 -0.428 0.000 3.793 0.025 H101 #21 C7 #12 3.506 -0.026 0.043 -0.069 0.000 3.633 0.027 H101 #21 C9 #14 2.755 0.571 0.959 -0.388 0.000 3.793 0.025 H101 #21 H6 #20 2.125 0.597 0.973 -0.375 0.000 2.970 0.022 H102 #22 S2 #2 4.310 -0.035 0.013 -0.048 0.000 3.929 0.044 H102 #22 S3 #3 3.076 0.708 1.243 -0.535 0.000 4.159 0.038 H102 #22 C6 #11 3.932 -0.023 0.015 -0.039 0.000 3.793 0.025 H102 #22 C7 #12 2.767 0.347 0.668 -0.320 0.000 3.633 0.027 H102 #22 C9 #14 3.316 0.012 0.130 -0.118 0.000 3.793 0.025 H103 #23 S3 #3 3.266 0.306 0.671 -0.364 0.000 4.159 0.038 H103 #23 C6 #11 3.648 -0.023 0.040 -0.063 0.000 3.793 0.025 H103 #23 C7 #12 2.963 0.115 0.321 -0.206 0.000 3.633 0.027 H103 #23 C9 #14 3.188 0.052 0.204 -0.152 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-METHYL-8-AZAXANTHINE MONOHYDRATE (ANTIALLERGIC AGENT) 981051411 New Structure Name/Conformational Index: DUVXIB RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 8 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C2 #2 CONN N3 #3 NC=O C4 #4 C5B C5 #5 C5B C6 #6 C=ON N7 #7 N5A N8 #8 NPYL N9 #9 N5A O2 #10 O=CN C3 #11 CR O6 #12 O=CN H1 #13 HNCO H13 #14 HC H23 #15 HC H33 #16 HC H8 #17 HPYL OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C2 #2 3 N3 #3 10 C4 #4 64 C5 #5 64 C6 #6 3 N7 #7 65 N8 #8 39 N9 #9 65 O2 #10 7 C3 #11 1 O6 #12 7 H1 #13 28 H13 #14 5 H23 #15 5 H33 #16 5 H8 #17 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 N8 #8 0.000 N9 #9 0.000 O2 #10 0.000 C3 #11 0.000 O6 #12 0.000 H1 #13 0.000 H13 #14 0.000 H23 #15 0.000 H33 #16 0.000 H8 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.490 C2 #2 0.690 N3 #3 -0.423 C4 #4 0.352 C5 #5 0.203 C6 #6 0.716 N7 #7 -0.707 N8 #8 0.566 N9 #9 -0.707 O2 #10 -0.570 C3 #11 0.300 O6 #12 -0.570 H1 #13 0.370 H13 #14 0.000 H23 #15 0.000 H33 #16 0.000 H8 #17 0.270 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -72.46525 Bond Stretching 0.77208 Angle Bending 8.07378 Out-of-Plane Bending 0.00000 Stretch-Bend -0.06839 Bond Torsion Rotatable Bonds -1.04187 Ring Bonds 1.49600 Total Torsion 0.45413 Nonbonded vdW Repulsion 26.51785 vdW Attraction -14.02223 Net vdW 12.49562 Electrostatic -94.19247 RMS gradient = 3.39E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 10 3 0 1.383 1.369 0.014 0.078 5.829 N1 #1 C6 #6 10 3 0 1.383 1.369 0.014 0.075 5.829 N1 #1 H1 #13 10 28 0 1.009 1.015 -0.006 0.018 6.663 C2 #2 N3 #3 3 10 0 1.390 1.369 0.021 0.180 5.829 C2 #2 O2 #10 3 7 0 1.230 1.222 0.008 0.062 12.950 N3 #3 C4 #4 10 64 0 1.384 1.376 0.008 0.029 5.952 N3 #3 C3 #11 10 1 0 1.451 1.436 0.015 0.075 4.664 C4 #4 C5 #5 64 64 0 1.402 1.418 -0.016 0.085 4.313 C4 #4 N9 #9 64 65 0 1.335 1.335 0.000 0.000 8.258 C5 #5 C6 #6 64 3 1 1.442 1.431 0.011 0.047 5.288 C5 #5 N7 #7 64 65 0 1.340 1.335 0.005 0.018 8.258 C6 #6 O6 #12 3 7 0 1.227 1.222 0.005 0.021 12.950 N7 #7 N8 #8 65 39 0 1.347 1.339 0.008 0.024 5.513 N8 #8 N9 #9 39 65 0 1.349 1.339 0.010 0.039 5.513 N8 #8 H8 #17 39 23 0 1.018 1.012 0.006 0.020 7.112 C3 #11 H13 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #11 H23 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #11 H33 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.7721 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 10 3 0 128.369 120.274 8.095 0.961 0.709 C2 N1 #1 H1 3 10 28 0 115.754 120.277 -4.523 0.266 0.575 C6 N1 #1 H1 3 10 28 0 115.877 120.277 -4.400 0.252 0.575 N1 C2 #2 N3 10 3 10 0 117.342 114.923 2.419 0.203 1.612 N1 C2 #2 O2 10 3 7 0 118.745 127.152 -8.407 1.488 0.907 N3 C2 #2 O2 10 3 7 0 123.913 127.152 -3.239 0.213 0.907 C2 N3 #3 C4 3 10 64 0 118.544 117.574 0.970 0.021 1.048 C2 N3 #3 C3 3 10 1 0 120.562 119.600 0.962 0.017 0.821 C4 N3 #3 C3 64 10 1 0 120.894 121.315 -0.421 0.004 0.960 N3 C4 #4 C5 10 64 64 0 122.596 125.735 -3.139 0.197 0.893 N3 C4 #4 N9 10 64 65 0 127.623 124.788 2.835 0.175 1.016 C5 C4 #4 N9 64 64 65 0 109.781 113.570 -3.789 0.296 0.916 C4 C5 #5 C6 64 64 3 1 120.642 128.286 -7.644 1.044 0.774 C4 C5 #5 N7 64 64 65 0 110.028 113.570 -3.542 0.258 0.916 C6 C5 #5 N7 3 64 65 1 129.330 120.954 8.376 1.409 0.973 N1 C6 #6 C5 10 3 64 1 112.507 113.233 -0.726 0.013 1.098 N1 C6 #6 O6 10 3 7 0 121.845 127.152 -5.307 0.581 0.907 C5 C6 #6 O6 64 3 7 1 125.648 124.133 1.515 0.053 1.071 C5 N7 #7 N8 64 65 39 0 100.850 101.550 -0.700 0.019 1.738 N7 N8 #8 N9 65 39 65 0 118.145 116.898 1.247 0.049 1.462 N7 N8 #8 H8 65 39 23 0 120.870 118.352 2.518 0.103 0.752 N9 N8 #8 H8 65 39 23 0 120.985 118.352 2.633 0.112 0.752 C4 N9 #9 N8 64 65 39 0 101.195 101.550 -0.355 0.005 1.738 N3 C3 #11 H13 10 1 5 0 109.104 107.646 1.458 0.034 0.740 N3 C3 #11 H23 10 1 5 0 111.684 107.646 4.038 0.257 0.740 N3 C3 #11 H33 10 1 5 0 109.105 107.646 1.459 0.034 0.740 H13 C3 #11 H23 5 1 5 0 108.618 108.836 -0.218 0.001 0.516 H13 C3 #11 H33 5 1 5 0 109.685 108.836 0.849 0.008 0.516 H23 C3 #11 H33 5 1 5 0 108.624 108.836 -0.212 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 8.0738 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 10 3 0 128.369 8.095 0.014 -0.061 -0.219 C6 N1 #1 C2 3 10 3 0 128.369 8.095 0.014 -0.060 -0.219 C2 N1 #1 H1 3 10 28 0 115.754 -4.523 0.014 -0.021 0.137 H1 N1 #1 C2 28 10 3 0 115.754 -4.523 -0.006 0.005 0.066 C6 N1 #1 H1 3 10 28 0 115.877 -4.400 0.014 -0.020 0.137 H1 N1 #1 C6 28 10 3 0 115.877 -4.400 -0.006 0.004 0.066 N1 C2 #2 N3 10 3 10 0 117.342 2.419 0.014 0.088 1.050 N3 C2 #2 N1 10 3 10 0 117.342 2.419 0.021 0.135 1.050 N1 C2 #2 O2 10 3 7 0 118.745 -8.407 0.014 -0.103 0.353 O2 C2 #2 N1 7 3 10 0 118.745 -8.407 0.008 -0.134 0.771 N3 C2 #2 O2 10 3 7 0 123.913 -3.239 0.021 -0.061 0.353 O2 C2 #2 N3 7 3 10 0 123.913 -3.239 0.008 -0.052 0.771 C2 N3 #3 C4 3 10 64 0 118.544 0.970 0.021 0.015 0.300 C4 N3 #3 C2 64 10 3 0 118.544 0.970 0.008 0.006 0.300 C2 N3 #3 C3 3 10 1 0 120.562 0.962 0.021 0.017 0.340 C3 N3 #3 C2 1 10 3 0 120.562 0.962 0.015 -0.001 -0.021 C4 N3 #3 C3 64 10 1 0 120.894 -0.421 0.008 -0.003 0.300 C3 N3 #3 C4 1 10 64 0 120.894 -0.421 0.015 -0.005 0.300 N3 C4 #4 C5 10 64 64 0 122.596 -3.139 0.008 -0.020 0.300 C5 C4 #4 N3 64 64 10 0 122.596 -3.139 -0.016 0.039 0.300 N3 C4 #4 N9 10 64 65 0 127.623 2.835 0.008 0.018 0.300 N9 C4 #4 N3 65 64 10 0 127.623 2.835 0.000 0.000 0.300 C5 C4 #4 N9 64 64 65 0 109.781 -3.789 -0.016 0.012 0.079 N9 C4 #4 C5 65 64 64 0 109.781 -3.789 0.000 -0.001 0.403 C4 C5 #5 C6 64 64 3 1 120.642 -7.644 -0.016 0.094 0.300 C6 C5 #5 C4 3 64 64 1 120.642 -7.644 0.011 -0.064 0.300 C4 C5 #5 N7 64 64 65 0 110.028 -3.542 -0.016 0.011 0.079 N7 C5 #5 C4 65 64 64 0 110.028 -3.542 0.005 -0.020 0.403 C6 C5 #5 N7 3 64 65 1 129.330 8.376 0.011 0.071 0.300 N7 C5 #5 C6 65 64 3 1 129.330 8.376 0.005 0.034 0.300 N1 C6 #6 C5 10 3 64 2 112.507 -0.726 0.014 -0.007 0.300 C5 C6 #6 N1 64 3 10 2 112.507 -0.726 0.011 -0.006 0.300 N1 C6 #6 O6 10 3 7 0 121.845 -5.307 0.014 -0.064 0.353 O6 C6 #6 N1 7 3 10 0 121.845 -5.307 0.005 -0.049 0.771 C5 C6 #6 O6 64 3 7 2 125.648 1.515 0.011 0.013 0.300 O6 C6 #6 C5 7 3 64 2 125.648 1.515 0.005 0.005 0.300 C5 N7 #7 N8 64 65 39 0 100.850 -0.700 0.005 -0.006 0.644 N8 N7 #7 C5 39 65 64 0 100.850 -0.700 0.008 -0.007 0.528 N7 N8 #8 N9 65 39 65 0 118.145 1.247 0.008 0.018 0.706 N9 N8 #8 N7 65 39 65 0 118.145 1.247 0.010 0.022 0.706 N7 N8 #8 H8 65 39 23 0 120.870 2.518 0.008 0.014 0.281 H8 N8 #8 N7 23 39 65 0 120.870 2.518 0.006 -0.005 -0.122 N9 N8 #8 H8 65 39 23 0 120.985 2.633 0.010 0.019 0.281 H8 N8 #8 N9 23 39 65 0 120.985 2.633 0.006 -0.005 -0.122 C4 N9 #9 N8 64 65 39 0 101.195 -0.355 0.000 0.000 0.644 N8 N9 #9 C4 39 65 64 0 101.195 -0.355 0.010 -0.005 0.528 N3 C3 #11 H13 10 1 5 0 109.104 1.458 0.015 0.014 0.261 H13 C3 #11 N3 5 1 10 0 109.104 1.458 0.002 0.000 0.043 N3 C3 #11 H23 10 1 5 0 111.684 4.038 0.015 0.040 0.261 H23 C3 #11 N3 5 1 10 0 111.684 4.038 0.000 0.000 0.043 N3 C3 #11 H33 10 1 5 0 109.105 1.459 0.015 0.014 0.261 H33 C3 #11 N3 5 1 10 0 109.105 1.459 0.001 0.000 0.043 H13 C3 #11 H23 5 1 5 0 108.618 -0.218 0.002 0.000 0.115 H23 C3 #11 H13 5 1 5 0 108.618 -0.218 0.000 0.000 0.115 H13 C3 #11 H33 5 1 5 0 109.685 0.849 0.002 0.000 0.115 H33 C3 #11 H13 5 1 5 0 109.685 0.849 0.001 0.000 0.115 H23 C3 #11 H33 5 1 5 0 108.624 -0.212 0.000 0.000 0.115 H33 C3 #11 H23 5 1 5 0 108.624 -0.212 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0684 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 H1 #13 3 10 3 28 0.000 0.000 -0.030 C2 N1 H1 C6 #6 3 10 28 3 0.000 0.000 -0.030 C6 N1 H1 C2 #2 3 10 28 3 0.000 0.000 -0.030 N1 C2 N3 O2 #10 10 3 10 7 0.000 0.000 0.113 N1 C2 O2 N3 #3 10 3 7 10 0.000 0.000 0.113 N3 C2 O2 N1 #1 10 3 7 10 0.000 0.000 0.113 C2 N3 C4 C3 #11 3 10 64 1 0.000 0.000 -0.020 C2 N3 C3 C4 #4 3 10 1 64 0.000 0.000 -0.020 C4 N3 C3 C2 #2 64 10 1 3 0.000 0.000 -0.020 N3 C4 C5 N9 #9 10 64 64 65 0.000 0.000 0.040 N3 C4 N9 C5 #5 10 64 65 64 0.000 0.000 0.040 C5 C4 N9 N3 #3 64 64 65 10 0.000 0.000 0.040 C4 C5 C6 N7 #7 64 64 3 65 0.000 0.000 0.040 C4 C5 N7 C6 #6 64 64 65 3 0.000 0.000 0.040 C6 C5 N7 C4 #4 3 64 65 64 0.000 0.000 0.040 N1 C6 C5 O6 #12 10 3 64 7 0.000 0.000 0.116 N1 C6 O6 C5 #5 10 3 7 64 0.000 0.000 0.116 C5 C6 O6 N1 #1 64 3 7 10 0.000 0.000 0.116 N7 N8 N9 H8 #17 65 39 65 23 0.000 0.000 0.062 N7 N8 H8 N9 #9 65 39 23 65 0.000 0.000 0.062 N9 N8 H8 N7 #7 65 39 23 65 0.000 0.000 0.062 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C4 10 3 10 64 0 0.001 0.000 0.000 6.000 0.000 N1 C2 #2 N3 #3 C3 10 3 10 1 0 -179.997 0.000 0.000 6.000 0.000 N1 C6 #6 C5 #5 C4 10 3 64 64 1 -0.006 0.000 0.000 2.500 0.000 N1 C6 #6 C5 #5 N7 10 3 64 65 1 -179.998 0.000 0.000 2.500 0.000 C2 N1 #1 C6 #6 C5 3 10 3 64 2 0.007 0.000 0.000 6.000 0.000 C2 N1 #1 C6 #6 O6 3 10 3 7 0 -179.996 0.000 0.776 -0.585 -0.145 C2 N3 #3 C4 #4 C5 3 10 64 64 0 -0.001 0.000 0.000 6.000 0.000 C2 N3 #3 C4 #4 N9 3 10 64 65 0 179.999 0.000 0.000 6.000 0.000 C2 N3 #3 C3 #11 H13 3 10 1 5 0 -120.091 0.518 -2.099 1.363 0.021 C2 N3 #3 C3 #11 H23 3 10 1 5 0 -0.004 -2.078 -2.099 1.363 0.021 C2 N3 #3 C3 #11 H33 3 10 1 5 0 120.091 0.518 -2.099 1.363 0.021 N3 C2 #2 N1 #1 C6 10 3 10 3 0 -0.005 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 H1 10 3 10 28 0 -179.997 0.000 0.000 3.495 1.291 N3 C4 #4 C5 #5 C6 10 64 64 3 0 0.003 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 N7 10 64 64 65 0 179.997 0.000 0.000 7.000 0.000 N3 C4 #4 N9 #9 N8 10 64 65 39 0 -179.997 0.000 0.000 7.000 0.000 C4 N3 #3 C2 #2 O2 64 10 3 7 0 179.999 0.000 0.000 6.000 0.000 C4 N3 #3 C3 #11 H13 64 10 1 5 0 59.911 0.000 0.000 0.000 0.300 C4 N3 #3 C3 #11 H23 64 10 1 5 0 179.998 0.000 0.000 0.000 0.300 C4 N3 #3 C3 #11 H33 64 10 1 5 0 -59.907 0.000 0.000 0.000 0.300 C4 C5 #5 C6 #6 O6 64 64 3 7 1 179.997 0.000 0.000 2.500 0.000 C4 C5 #5 N7 #7 N8 64 64 65 39 0 0.001 0.000 0.000 7.000 0.000 C4 N9 #9 N8 #8 N7 64 65 39 65 0 -0.002 0.000 0.000 4.000 0.000 C4 N9 #9 N8 #8 H8 64 65 39 23 0 -179.995 0.000 0.000 4.000 0.000 C5 C4 #4 N3 #3 C3 64 64 10 1 0 179.997 0.000 0.000 6.000 0.000 C5 C4 #4 N9 #9 N8 64 64 65 39 0 0.003 0.000 0.000 7.000 0.000 C5 C6 #6 N1 #1 H1 64 3 10 28 2 179.999 0.000 0.000 6.000 0.000 C5 N7 #7 N8 #8 N9 64 65 39 65 0 0.001 0.000 0.000 4.000 0.000 C5 N7 #7 N8 #8 H8 64 65 39 23 0 179.994 0.000 0.000 4.000 0.000 C6 N1 #1 C2 #2 O2 3 10 3 7 0 179.997 0.000 0.776 -0.585 -0.145 C6 C5 #5 C4 #4 N9 3 64 64 65 0 -179.996 0.000 0.000 7.000 0.000 C6 C5 #5 N7 #7 N8 3 64 65 39 0 179.994 0.000 0.000 7.000 0.000 N7 C5 #5 C4 #4 N9 65 64 64 65 0 -0.003 0.000 0.000 7.000 0.000 N7 C5 #5 C6 #6 O6 65 64 3 7 1 0.005 0.000 0.000 2.500 0.000 N9 C4 #4 N3 #3 C3 65 64 10 1 0 -0.003 0.000 0.000 6.000 0.000 O2 C2 #2 N1 #1 H1 7 3 10 28 0 0.005 0.981 1.435 4.975 -0.454 O2 C2 #2 N3 #3 C3 7 3 10 1 0 0.001 -0.466 -0.319 6.294 -0.147 O6 C6 #6 N1 #1 H1 7 3 10 28 0 -0.003 0.981 1.435 4.975 -0.454 TOTAL TORSION STRAIN ENERGY = 0.4541 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -82.739 12.496 26.518 -14.022 -94.192 -1.042 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.687 4.199 6.124 -1.925 -15.687 4.055 0.068 C5 #5 C2 #2 2.804 2.987 4.528 -1.541 12.211 4.095 0.067 C6 #6 N3 #3 2.883 1.471 2.518 -1.047 -25.720 3.938 0.070 N7 #7 N1 #1 3.649 -0.057 0.162 -0.219 23.321 3.890 0.072 N7 #7 C2 #2 4.125 -0.065 0.038 -0.103 -38.787 3.938 0.070 N7 #7 N3 #3 3.561 -0.038 0.219 -0.257 20.628 3.890 0.072 N8 #8 N1 #1 4.340 -0.056 0.020 -0.076 -20.980 3.938 0.072 N8 #8 C2 #2 4.404 -0.053 0.019 -0.072 29.117 3.984 0.070 N8 #8 N3 #3 3.438 0.037 0.386 -0.349 -17.100 3.938 0.072 N8 #8 C6 #6 3.498 0.023 0.350 -0.326 28.447 3.984 0.070 N9 #9 N1 #1 4.010 -0.069 0.049 -0.118 28.326 3.890 0.072 N9 #9 C2 #2 3.660 -0.050 0.175 -0.225 -32.743 3.938 0.070 N9 #9 C6 #6 3.597 -0.035 0.217 -0.252 -34.562 3.938 0.070 O2 #10 C4 #4 3.536 -0.019 0.218 -0.237 -13.928 3.916 0.061 O2 #10 C5 #5 4.031 -0.059 0.042 -0.101 -9.405 3.916 0.061 O2 #10 C6 #6 3.564 -0.055 0.136 -0.192 -28.127 3.776 0.066 C3 #11 N1 #1 3.711 -0.061 0.137 -0.198 -9.736 3.914 0.070 C3 #11 C5 #5 3.769 -0.044 0.177 -0.221 3.969 4.075 0.067 C3 #11 C6 #6 4.335 -0.054 0.021 -0.075 16.274 3.961 0.068 C3 #11 N8 #8 4.227 -0.061 0.030 -0.091 13.189 3.961 0.070 C3 #11 N9 #9 2.950 1.018 1.889 -0.871 -17.607 3.914 0.070 C3 #11 O2 #10 2.824 0.972 1.804 -0.831 -14.825 3.747 0.067 O6 #12 C2 #2 3.586 -0.058 0.126 -0.184 -26.937 3.776 0.066 O6 #12 N3 #3 4.109 -0.053 0.019 -0.072 19.258 3.717 0.070 O6 #12 C4 #4 3.619 -0.040 0.164 -0.204 -13.611 3.916 0.061 O6 #12 N7 #7 3.007 0.340 0.894 -0.554 32.822 3.717 0.070 O6 #12 N8 #8 4.234 -0.049 0.015 -0.064 -25.009 3.776 0.068 H1 #13 C4 #4 3.695 -0.026 0.011 -0.036 11.541 3.403 0.031 H1 #13 C5 #5 3.265 -0.029 0.053 -0.082 5.638 3.403 0.031 H1 #13 O2 #10 2.419 -0.019 0.022 -0.041 -21.276 2.443 0.019 H1 #13 O6 #12 2.474 -0.019 0.016 -0.035 -20.812 2.443 0.019 H13 #14 C2 #2 3.174 0.013 0.146 -0.132 0.000 3.633 0.027 H13 #14 C4 #4 2.757 0.567 0.954 -0.387 0.000 3.793 0.025 H13 #14 N9 #9 2.929 0.106 0.318 -0.212 0.000 3.563 0.030 H13 #14 O2 #10 3.568 -0.030 0.012 -0.042 0.000 3.280 0.036 H23 #15 C2 #2 2.568 0.872 1.387 -0.516 0.000 3.633 0.027 H23 #15 C4 #4 3.382 -0.002 0.102 -0.104 0.000 3.793 0.025 H23 #15 O2 #10 2.407 0.741 1.276 -0.535 0.000 3.280 0.036 H33 #16 C2 #2 3.174 0.013 0.146 -0.132 0.000 3.633 0.027 H33 #16 C4 #4 2.757 0.567 0.954 -0.387 0.000 3.793 0.025 H33 #16 N9 #9 2.929 0.106 0.318 -0.212 0.000 3.563 0.030 H33 #16 O2 #10 3.568 -0.030 0.012 -0.042 0.000 3.280 0.036 H8 #17 C4 #4 3.052 -0.006 0.122 -0.127 7.627 3.403 0.031 H8 #17 C5 #5 3.050 -0.005 0.123 -0.128 4.400 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-CHLORO-1,3,3-TRIMETHYL-1,3,2-DIAZAPHOSPHOLIDINIUM CHLORID 981051411 New Structure Name/Conformational Index: DUWGAD RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 P CL1 #2 CL N1 #3 NR C11 #4 CR C2 #5 CR C3 #6 CR N4 #7 NR+ C41 #8 CR C42 #9 CR H111 #10 HC H112 #11 HC H113 #12 HC H21 #13 HC H22 #14 HC H31 #15 HC H32 #16 HC H411 #17 HC H412 #18 HC H413 #19 HC H421 #20 HC H422 #21 HC H423 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 26 CL1 #2 12 N1 #3 8 C11 #4 1 C2 #5 1 C3 #6 1 N4 #7 34 C41 #8 1 C42 #9 1 H111 #10 5 H112 #11 5 H113 #12 5 H21 #13 5 H22 #14 5 H31 #15 5 H32 #16 5 H411 #17 5 H412 #18 5 H413 #19 5 H421 #20 5 H422 #21 5 H423 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 CL1 #2 0.000 N1 #3 0.000 C11 #4 0.000 C2 #5 0.000 C3 #6 0.000 N4 #7 1.000 C41 #8 0.000 C42 #9 0.000 H111 #10 0.000 H112 #11 0.000 H113 #12 0.000 H21 #13 0.000 H22 #14 0.000 H31 #15 0.000 H32 #16 0.000 H411 #17 0.000 H412 #18 0.000 H413 #19 0.000 H421 #20 0.000 H422 #21 0.000 H423 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 0.671 CL1 #2 -0.211 N1 #3 -0.651 C11 #4 0.270 C2 #5 0.270 C3 #6 0.503 N4 #7 -0.858 C41 #8 0.503 C42 #9 0.503 H111 #10 0.000 H112 #11 0.000 H113 #12 0.000 H21 #13 0.000 H22 #14 0.000 H31 #15 0.000 H32 #16 0.000 H411 #17 0.000 H412 #18 0.000 H413 #19 0.000 H421 #20 0.000 H422 #21 0.000 H423 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -12.37377 Bond Stretching 3.28415 Angle Bending 7.28745 Out-of-Plane Bending 0.00000 Stretch-Bend -0.66630 Bond Torsion Rotatable Bonds -0.00689 Ring Bonds 0.58000 Total Torsion 0.57311 Nonbonded vdW Repulsion 41.64111 vdW Attraction -22.96734 Net vdW 18.67376 Electrostatic -41.52594 RMS gradient = 1.91E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 CL1 #2 26 12 0 2.099 2.100 -0.001 0.000 2.448 P1 #1 N1 #3 26 8 0 1.694 1.699 -0.005 0.006 4.027 P1 #1 N4 #7 26 34 0 1.835 1.748 0.087 1.556 3.395 N1 #3 C11 #4 8 1 0 1.455 1.451 0.004 0.006 5.084 N1 #3 C2 #5 8 1 0 1.455 1.451 0.004 0.006 5.084 C11 #4 H111 #10 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #4 H112 #11 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #4 H113 #12 1 5 0 1.097 1.093 0.004 0.004 4.766 C2 #5 C3 #6 1 1 0 1.520 1.508 0.012 0.045 4.258 C2 #5 H21 #13 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #5 H22 #14 1 5 0 1.097 1.093 0.004 0.006 4.766 C3 #6 N4 #7 1 34 0 1.528 1.480 0.048 0.576 3.844 C3 #6 H31 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #6 H32 #16 1 5 0 1.097 1.093 0.004 0.006 4.766 N4 #7 C41 #8 34 1 0 1.532 1.480 0.052 0.686 3.844 N4 #7 C42 #9 34 1 0 1.518 1.480 0.038 0.367 3.844 C41 #8 H411 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C41 #8 H412 #18 1 5 0 1.096 1.093 0.003 0.002 4.766 C41 #8 H413 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C42 #9 H421 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C42 #9 H422 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C42 #9 H423 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.2841 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 P1 #1 N1 12 26 8 0 106.632 110.069 -3.437 0.273 1.028 CL1 P1 #1 N4 12 26 34 0 96.578 90.565 6.013 1.145 1.508 N1 P1 #1 N4 8 26 34 0 91.374 93.096 -1.722 0.099 1.509 P1 N1 #3 C11 26 8 1 0 118.523 112.630 5.893 0.676 0.926 P1 N1 #3 C2 26 8 1 0 115.961 112.630 3.331 0.220 0.926 C11 N1 #3 C2 1 8 1 0 112.912 107.018 5.894 0.796 1.090 N1 C11 #4 H111 8 1 5 0 110.670 110.297 0.373 0.002 0.653 N1 C11 #4 H112 8 1 5 0 111.825 110.297 1.528 0.033 0.653 N1 C11 #4 H113 8 1 5 0 111.438 110.297 1.141 0.018 0.653 H111 C11 #4 H112 5 1 5 0 108.098 108.836 -0.738 0.006 0.516 H111 C11 #4 H113 5 1 5 0 106.340 108.836 -2.496 0.072 0.516 H112 C11 #4 H113 5 1 5 0 108.249 108.836 -0.587 0.004 0.516 N1 C2 #5 C3 8 1 1 0 105.737 108.290 -2.553 0.113 0.777 N1 C2 #5 H21 8 1 5 0 111.534 110.297 1.237 0.022 0.653 N1 C2 #5 H22 8 1 5 0 111.634 110.297 1.337 0.025 0.653 C3 C2 #5 H21 1 1 5 0 110.571 110.549 0.022 0.000 0.636 C3 C2 #5 H22 1 1 5 0 109.780 110.549 -0.769 0.008 0.636 H21 C2 #5 H22 5 1 5 0 107.606 108.836 -1.230 0.017 0.516 C2 C3 #6 N4 1 1 34 0 105.908 106.493 -0.585 0.009 1.179 C2 C3 #6 H31 1 1 5 0 112.995 110.549 2.446 0.082 0.636 C2 C3 #6 H32 1 1 5 0 111.562 110.549 1.013 0.014 0.636 N4 C3 #6 H31 34 1 5 0 108.600 106.224 2.376 0.106 0.872 N4 C3 #6 H32 34 1 5 0 108.272 106.224 2.048 0.079 0.872 H31 C3 #6 H32 5 1 5 0 109.312 108.836 0.476 0.003 0.516 P1 N4 #7 C3 26 34 1 0 105.093 112.004 -6.911 1.002 0.913 P1 N4 #7 C41 26 34 1 0 106.574 112.004 -5.430 0.613 0.913 P1 N4 #7 C42 26 34 1 0 114.443 112.004 2.439 0.117 0.913 C3 N4 #7 C41 1 34 1 0 111.619 112.251 -0.632 0.008 0.862 C3 N4 #7 C42 1 34 1 0 111.660 112.251 -0.591 0.007 0.862 C41 N4 #7 C42 1 34 1 0 107.408 112.251 -4.843 0.458 0.862 N4 C41 #8 H411 34 1 5 0 107.906 106.224 1.682 0.053 0.872 N4 C41 #8 H412 34 1 5 0 108.786 106.224 2.562 0.123 0.872 N4 C41 #8 H413 34 1 5 0 110.570 106.224 4.346 0.350 0.872 H411 C41 #8 H412 5 1 5 0 109.731 108.836 0.895 0.009 0.516 H411 C41 #8 H413 5 1 5 0 109.347 108.836 0.511 0.003 0.516 H412 C41 #8 H413 5 1 5 0 110.458 108.836 1.622 0.029 0.516 N4 C42 #9 H421 34 1 5 0 110.489 106.224 4.265 0.337 0.872 N4 C42 #9 H422 34 1 5 0 107.797 106.224 1.573 0.047 0.872 N4 C42 #9 H423 34 1 5 0 109.399 106.224 3.175 0.188 0.872 H421 C42 #9 H422 5 1 5 0 107.670 108.836 -1.166 0.016 0.516 H421 C42 #9 H423 5 1 5 0 111.818 108.836 2.982 0.099 0.516 H422 C42 #9 H423 5 1 5 0 109.568 108.836 0.732 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 7.2875 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 P1 #1 N1 12 26 8 0 106.632 -3.437 -0.001 0.002 0.250 N1 P1 #1 CL1 8 26 12 0 106.632 -3.437 -0.005 0.010 0.250 CL1 P1 #1 N4 12 26 34 0 96.578 6.013 -0.001 -0.004 0.250 N4 P1 #1 CL1 34 26 12 0 96.578 6.013 0.087 0.328 0.250 N1 P1 #1 N4 8 26 34 0 91.374 -1.722 -0.005 0.006 0.300 N4 P1 #1 N1 34 26 8 0 91.374 -1.722 0.087 -0.113 0.300 P1 N1 #3 C11 26 8 1 0 118.523 5.893 -0.005 -0.035 0.500 C11 N1 #3 P1 1 8 26 0 118.523 5.893 0.004 0.018 0.300 P1 N1 #3 C2 26 8 1 0 115.961 3.331 -0.005 -0.020 0.500 C2 N1 #3 P1 1 8 26 0 115.961 3.331 0.004 0.010 0.300 C11 N1 #3 C2 1 8 1 0 112.912 5.894 0.004 0.019 0.312 C2 N1 #3 C11 1 8 1 0 112.912 5.894 0.004 0.018 0.312 N1 C11 #4 H111 8 1 5 0 110.670 0.373 0.004 0.001 0.358 H111 C11 #4 N1 5 1 8 0 110.670 0.373 0.003 0.000 0.027 N1 C11 #4 H112 8 1 5 0 111.825 1.528 0.004 0.006 0.358 H112 C11 #4 N1 5 1 8 0 111.825 1.528 0.003 0.000 0.027 N1 C11 #4 H113 8 1 5 0 111.438 1.141 0.004 0.004 0.358 H113 C11 #4 N1 5 1 8 0 111.438 1.141 0.004 0.000 0.027 H111 C11 #4 H112 5 1 5 0 108.098 -0.738 0.003 -0.001 0.115 H112 C11 #4 H111 5 1 5 0 108.098 -0.738 0.003 -0.001 0.115 H111 C11 #4 H113 5 1 5 0 106.340 -2.496 0.003 -0.002 0.115 H113 C11 #4 H111 5 1 5 0 106.340 -2.496 0.004 -0.003 0.115 H112 C11 #4 H113 5 1 5 0 108.249 -0.587 0.003 -0.001 0.115 H113 C11 #4 H112 5 1 5 0 108.249 -0.587 0.004 -0.001 0.115 N1 C2 #5 C3 8 1 1 0 105.737 -2.553 0.004 -0.007 0.282 C3 C2 #5 N1 1 1 8 0 105.737 -2.553 0.012 -0.011 0.136 N1 C2 #5 H21 8 1 5 0 111.534 1.237 0.004 0.004 0.358 H21 C2 #5 N1 5 1 8 0 111.534 1.237 0.002 0.000 0.027 N1 C2 #5 H22 8 1 5 0 111.634 1.337 0.004 0.005 0.358 H22 C2 #5 N1 5 1 8 0 111.634 1.337 0.004 0.000 0.027 C3 C2 #5 H21 1 1 5 0 110.571 0.022 0.012 0.000 0.227 H21 C2 #5 C3 5 1 1 0 110.571 0.022 0.002 0.000 0.070 C3 C2 #5 H22 1 1 5 0 109.780 -0.769 0.012 -0.005 0.227 H22 C2 #5 C3 5 1 1 0 109.780 -0.769 0.004 -0.001 0.070 H21 C2 #5 H22 5 1 5 0 107.606 -1.230 0.002 -0.001 0.115 H22 C2 #5 H21 5 1 5 0 107.606 -1.230 0.004 -0.002 0.115 C2 C3 #6 N4 1 1 34 0 105.908 -0.585 0.012 -0.004 0.236 N4 C3 #6 C2 34 1 1 0 105.908 -0.585 0.048 -0.031 0.436 C2 C3 #6 H31 1 1 5 0 112.995 2.446 0.012 0.017 0.227 H31 C3 #6 C2 5 1 1 0 112.995 2.446 0.002 0.001 0.070 C2 C3 #6 H32 1 1 5 0 111.562 1.013 0.012 0.007 0.227 H32 C3 #6 C2 5 1 1 0 111.562 1.013 0.004 0.001 0.070 N4 C3 #6 H31 34 1 5 0 108.600 2.376 0.048 0.098 0.342 H31 C3 #6 N4 5 1 34 0 108.600 2.376 0.002 0.000 -0.003 N4 C3 #6 H32 34 1 5 0 108.272 2.048 0.048 0.084 0.342 H32 C3 #6 N4 5 1 34 0 108.272 2.048 0.004 0.000 -0.003 H31 C3 #6 H32 5 1 5 0 109.312 0.476 0.002 0.000 0.115 H32 C3 #6 H31 5 1 5 0 109.312 0.476 0.004 0.001 0.115 P1 N4 #7 C3 26 34 1 0 105.093 -6.911 0.087 -0.754 0.500 C3 N4 #7 P1 1 34 26 0 105.093 -6.911 0.048 -0.249 0.300 P1 N4 #7 C41 26 34 1 0 106.574 -5.430 0.087 -0.592 0.500 C41 N4 #7 P1 1 34 26 0 106.574 -5.430 0.052 -0.215 0.300 P1 N4 #7 C42 26 34 1 0 114.443 2.439 0.087 0.266 0.500 C42 N4 #7 P1 1 34 26 0 114.443 2.439 0.038 0.069 0.300 C3 N4 #7 C41 1 34 1 0 111.619 -0.632 0.048 -0.015 0.202 C41 N4 #7 C3 1 34 1 0 111.619 -0.632 0.052 -0.017 0.202 C3 N4 #7 C42 1 34 1 0 111.660 -0.591 0.048 -0.014 0.202 C42 N4 #7 C3 1 34 1 0 111.660 -0.591 0.038 -0.011 0.202 C41 N4 #7 C42 1 34 1 0 107.408 -4.843 0.052 -0.129 0.202 C42 N4 #7 C41 1 34 1 0 107.408 -4.843 0.038 -0.093 0.202 N4 C41 #8 H411 34 1 5 0 107.906 1.682 0.052 0.076 0.342 H411 C41 #8 N4 5 1 34 0 107.906 1.682 0.002 0.000 -0.003 N4 C41 #8 H412 34 1 5 0 108.786 2.562 0.052 0.115 0.342 H412 C41 #8 N4 5 1 34 0 108.786 2.562 0.003 0.000 -0.003 N4 C41 #8 H413 34 1 5 0 110.570 4.346 0.052 0.196 0.342 H413 C41 #8 N4 5 1 34 0 110.570 4.346 0.001 0.000 -0.003 H411 C41 #8 H412 5 1 5 0 109.731 0.895 0.002 0.000 0.115 H412 C41 #8 H411 5 1 5 0 109.731 0.895 0.003 0.001 0.115 H411 C41 #8 H413 5 1 5 0 109.347 0.511 0.002 0.000 0.115 H413 C41 #8 H411 5 1 5 0 109.347 0.511 0.001 0.000 0.115 H412 C41 #8 H413 5 1 5 0 110.458 1.622 0.003 0.001 0.115 H413 C41 #8 H412 5 1 5 0 110.458 1.622 0.001 0.001 0.115 N4 C42 #9 H421 34 1 5 0 110.489 4.265 0.038 0.138 0.342 H421 C42 #9 N4 5 1 34 0 110.489 4.265 0.000 0.000 -0.003 N4 C42 #9 H422 34 1 5 0 107.797 1.573 0.038 0.051 0.342 H422 C42 #9 N4 5 1 34 0 107.797 1.573 0.003 0.000 -0.003 N4 C42 #9 H423 34 1 5 0 109.399 3.175 0.038 0.103 0.342 H423 C42 #9 N4 5 1 34 0 109.399 3.175 0.002 0.000 -0.003 H421 C42 #9 H422 5 1 5 0 107.670 -1.166 0.000 0.000 0.115 H422 C42 #9 H421 5 1 5 0 107.670 -1.166 0.003 -0.001 0.115 H421 C42 #9 H423 5 1 5 0 111.818 2.982 0.000 0.000 0.115 H423 C42 #9 H421 5 1 5 0 111.818 2.982 0.002 0.001 0.115 H422 C42 #9 H423 5 1 5 0 109.568 0.732 0.003 0.001 0.115 H423 C42 #9 H422 5 1 5 0 109.568 0.732 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6663 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- CL1 P1 N1 N4 #7 12 26 8 34 82.590 0.000 0.000 CL1 P1 N4 N1 #3 12 26 34 8 -73.030 0.000 0.000 N1 P1 N4 CL1 #2 8 26 34 12 71.885 0.000 0.000 P1 N1 C11 C2 #5 26 8 1 1 -35.946 0.000 0.000 P1 N1 C2 C11 #4 26 8 1 1 35.006 0.000 0.000 C11 N1 C2 P1 #1 1 8 1 26 -34.052 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 N1 #3 C11 #4 H111 26 8 1 5 0 -169.308 0.028 0.000 -0.300 0.500 P1 N1 #3 C11 #4 H112 26 8 1 5 0 70.112 -0.231 0.000 -0.300 0.500 P1 N1 #3 C11 #4 H113 26 8 1 5 0 -51.197 -0.156 0.000 -0.300 0.500 P1 N1 #3 C2 #5 C3 26 8 1 1 5 22.865 0.203 0.000 0.000 0.297 P1 N1 #3 C2 #5 H21 26 8 1 5 0 143.106 0.230 0.000 -0.300 0.500 P1 N1 #3 C2 #5 H22 26 8 1 5 0 -96.475 0.037 0.000 -0.300 0.500 P1 N4 #7 C3 #6 C2 26 34 1 1 5 39.493 0.052 0.000 0.000 0.198 P1 N4 #7 C3 #6 H31 26 34 1 5 0 161.129 0.056 0.000 0.000 0.250 P1 N4 #7 C3 #6 H32 26 34 1 5 0 -80.278 0.064 0.000 0.000 0.250 P1 N4 #7 C41 #8 H411 26 34 1 5 0 -174.354 0.005 0.000 0.000 0.250 P1 N4 #7 C41 #8 H412 26 34 1 5 0 66.656 0.008 0.000 0.000 0.250 P1 N4 #7 C41 #8 H413 26 34 1 5 0 -54.809 0.005 0.000 0.000 0.250 P1 N4 #7 C42 #9 H421 26 34 1 5 0 73.917 0.032 0.000 0.000 0.250 P1 N4 #7 C42 #9 H422 26 34 1 5 0 -168.679 0.021 0.000 0.000 0.250 P1 N4 #7 C42 #9 H423 26 34 1 5 0 -49.603 0.018 0.000 0.000 0.250 CL1 P1 #1 N1 #3 C11 12 26 8 1 0 123.938 0.469 0.000 0.000 0.474 CL1 P1 #1 N1 #3 C2 12 26 8 1 0 -96.824 0.320 0.000 0.000 0.474 CL1 P1 #1 N4 #7 C3 12 26 34 1 0 83.479 0.105 0.000 0.000 0.316 CL1 P1 #1 N4 #7 C41 12 26 34 1 0 -157.940 0.094 0.000 0.000 0.316 CL1 P1 #1 N4 #7 C42 12 26 34 1 0 -39.375 0.084 0.000 0.000 0.316 N1 P1 #1 N4 #7 C3 8 26 34 1 5 -23.437 0.211 0.000 0.000 0.316 N1 P1 #1 N4 #7 C41 8 26 34 1 0 95.144 0.200 0.000 0.000 0.316 N1 P1 #1 N4 #7 C42 8 26 34 1 0 -146.291 0.188 0.000 0.000 0.316 N1 C2 #5 C3 #6 N4 8 1 1 34 5 -39.410 0.250 0.200 -0.800 1.500 N1 C2 #5 C3 #6 H31 8 1 1 5 0 -158.177 -0.099 -0.744 -1.235 0.337 N1 C2 #5 C3 #6 H32 8 1 1 5 0 78.181 -1.561 -0.744 -1.235 0.337 C11 N1 #3 P1 #1 N4 1 8 26 34 0 -138.780 0.368 0.000 0.000 0.474 C11 N1 #3 C2 #5 C3 1 8 1 1 0 164.344 0.092 -0.439 0.786 0.272 C11 N1 #3 C2 #5 H21 1 8 1 5 0 -75.415 -0.028 0.393 -0.385 0.562 C11 N1 #3 C2 #5 H22 1 8 1 5 0 45.004 0.225 0.393 -0.385 0.562 C2 N1 #3 P1 #1 N4 1 8 26 34 5 0.459 0.474 0.000 0.000 0.474 C2 N1 #3 C11 #4 H111 1 8 1 5 0 50.283 0.130 0.393 -0.385 0.562 C2 N1 #3 C11 #4 H112 1 8 1 5 0 -70.297 -0.039 0.393 -0.385 0.562 C2 N1 #3 C11 #4 H113 1 8 1 5 0 168.394 0.039 0.393 -0.385 0.562 C2 C3 #6 N4 #7 C41 1 1 34 1 0 -75.637 0.040 0.000 0.000 0.250 C2 C3 #6 N4 #7 C42 1 1 34 1 0 164.121 0.041 0.000 0.000 0.250 C3 N4 #7 C41 #8 H411 1 34 1 5 0 -60.138 0.000 0.000 0.000 0.247 C3 N4 #7 C41 #8 H412 1 34 1 5 0 -179.128 0.000 0.000 0.000 0.247 C3 N4 #7 C41 #8 H413 1 34 1 5 0 59.407 0.000 0.000 0.000 0.247 C3 N4 #7 C42 #9 H421 1 34 1 5 0 -45.309 0.035 0.000 0.000 0.247 C3 N4 #7 C42 #9 H422 1 34 1 5 0 72.095 0.024 0.000 0.000 0.247 C3 N4 #7 C42 #9 H423 1 34 1 5 0 -168.829 0.021 0.000 0.000 0.247 N4 C3 #6 C2 #5 H21 34 1 1 5 0 -160.278 0.028 0.692 -0.530 0.278 N4 C3 #6 C2 #5 H22 34 1 1 5 0 81.147 -0.041 0.692 -0.530 0.278 C41 N4 #7 C3 #6 H31 1 34 1 5 0 45.999 0.032 0.000 0.000 0.247 C41 N4 #7 C3 #6 H32 1 34 1 5 0 164.592 0.038 0.000 0.000 0.247 C41 N4 #7 C42 #9 H421 1 34 1 5 0 -167.991 0.024 0.000 0.000 0.247 C41 N4 #7 C42 #9 H422 1 34 1 5 0 -50.587 0.015 0.000 0.000 0.247 C41 N4 #7 C42 #9 H423 1 34 1 5 0 68.489 0.012 0.000 0.000 0.247 C42 N4 #7 C3 #6 H31 1 34 1 5 0 -74.244 0.033 0.000 0.000 0.247 C42 N4 #7 C3 #6 H32 1 34 1 5 0 44.349 0.039 0.000 0.000 0.247 C42 N4 #7 C41 #8 H411 1 34 1 5 0 62.569 0.001 0.000 0.000 0.247 C42 N4 #7 C41 #8 H412 1 34 1 5 0 -56.421 0.002 0.000 0.000 0.247 C42 N4 #7 C41 #8 H413 1 34 1 5 0 -177.886 0.001 0.000 0.000 0.247 H21 C2 #5 C3 #6 H31 5 1 1 5 0 80.955 -1.102 0.284 -1.386 0.314 H21 C2 #5 C3 #6 H32 5 1 1 5 0 -42.687 -0.331 0.284 -1.386 0.314 H22 C2 #5 C3 #6 H31 5 1 1 5 0 -37.620 -0.166 0.284 -1.386 0.314 H22 C2 #5 C3 #6 H32 5 1 1 5 0 -161.262 -0.066 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 0.5731 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -22.859 18.674 41.641 -22.967 -41.526 -0.007 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C11 #4 CL1 #2 4.182 -0.128 0.081 -0.209 -3.356 4.017 0.136 C2 #5 CL1 #2 3.870 -0.129 0.218 -0.347 -3.623 4.017 0.136 C3 #6 CL1 #2 3.456 0.141 0.865 -0.724 -7.547 4.017 0.136 C3 #6 C11 #4 3.693 -0.054 0.152 -0.206 9.037 3.938 0.068 N4 #7 C11 #4 3.801 -0.068 0.101 -0.169 -14.982 3.914 0.070 C41 #8 CL1 #2 4.301 -0.118 0.056 -0.174 -6.082 4.017 0.136 C41 #8 N1 #3 3.289 0.227 0.712 -0.485 -24.421 3.984 0.070 C41 #8 C11 #4 4.177 -0.060 0.032 -0.092 10.669 3.938 0.068 C41 #8 C2 #5 3.071 0.609 1.289 -0.680 10.838 3.938 0.068 C42 #9 CL1 #2 3.018 2.064 3.794 -1.730 -8.623 4.017 0.136 C42 #9 N1 #3 3.865 -0.068 0.103 -0.170 -20.830 3.984 0.070 C42 #9 C2 #5 3.791 -0.064 0.110 -0.174 8.807 3.938 0.068 H111 #10 P1 #1 3.647 -0.003 0.162 -0.165 0.000 4.087 0.039 H111 #10 C2 #5 2.625 0.620 1.052 -0.432 0.000 3.599 0.028 H112 #11 P1 #1 3.059 0.625 1.136 -0.510 0.000 4.087 0.039 H112 #11 C2 #5 2.795 0.268 0.557 -0.289 0.000 3.599 0.028 H113 #12 P1 #1 2.908 1.157 1.863 -0.706 0.000 4.087 0.039 H113 #12 CL1 #2 4.121 -0.039 0.014 -0.053 0.000 3.713 0.053 H113 #12 C2 #5 3.374 -0.022 0.063 -0.086 0.000 3.599 0.028 H21 #13 P1 #1 3.549 0.027 0.223 -0.196 0.000 4.087 0.039 H21 #13 C11 #4 2.832 0.219 0.485 -0.266 0.000 3.599 0.028 H21 #13 N4 #7 3.384 -0.026 0.057 -0.083 0.000 3.563 0.030 H21 #13 H111 #10 2.607 0.007 0.108 -0.101 0.000 2.970 0.022 H22 #14 P1 #1 3.237 0.276 0.631 -0.355 0.000 4.087 0.039 H22 #14 C11 #4 2.606 0.678 1.131 -0.453 0.000 3.599 0.028 H22 #14 N4 #7 2.845 0.182 0.438 -0.256 0.000 3.563 0.030 H22 #14 C41 #8 2.907 0.141 0.365 -0.225 0.000 3.599 0.028 H22 #14 H111 #10 2.773 -0.016 0.051 -0.068 0.000 2.970 0.022 H22 #14 H112 #11 2.545 0.026 0.144 -0.118 0.000 2.970 0.022 H31 #15 P1 #1 3.639 -0.001 0.166 -0.167 0.000 4.087 0.039 H31 #15 N1 #3 3.330 -0.011 0.093 -0.104 0.000 3.667 0.028 H31 #15 C41 #8 2.649 0.557 0.965 -0.408 0.000 3.599 0.028 H31 #15 C42 #9 2.866 0.181 0.427 -0.246 0.000 3.599 0.028 H31 #15 H21 #13 2.681 -0.007 0.077 -0.084 0.000 2.970 0.022 H31 #15 H22 #14 2.411 0.098 0.265 -0.167 0.000 2.970 0.022 H32 #16 P1 #1 3.020 0.738 1.292 -0.554 0.000 4.087 0.039 H32 #16 CL1 #2 3.071 0.165 0.526 -0.361 0.000 3.713 0.053 H32 #16 N1 #3 2.791 0.354 0.679 -0.325 0.000 3.667 0.028 H32 #16 C41 #8 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028 H32 #16 C42 #9 2.625 0.622 1.055 -0.433 0.000 3.599 0.028 H32 #16 H21 #13 2.426 0.088 0.248 -0.161 0.000 2.970 0.022 H32 #16 H22 #14 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H411 #17 P1 #1 3.681 -0.010 0.144 -0.155 0.000 4.087 0.039 H411 #17 C2 #5 3.530 -0.028 0.036 -0.064 0.000 3.599 0.028 H411 #17 C3 #6 2.747 0.345 0.669 -0.323 0.000 3.599 0.028 H411 #17 C42 #9 2.681 0.476 0.854 -0.377 0.000 3.599 0.028 H411 #17 H31 #15 2.413 0.097 0.263 -0.166 0.000 2.970 0.022 H412 #18 P1 #1 2.920 1.104 1.792 -0.688 0.000 4.087 0.039 H412 #18 N1 #3 3.918 -0.024 0.012 -0.036 0.000 3.667 0.028 H412 #18 C3 #6 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H412 #18 C42 #9 2.643 0.572 0.986 -0.414 0.000 3.599 0.028 H413 #19 P1 #1 2.832 1.543 2.378 -0.835 0.000 4.087 0.039 H413 #19 N1 #3 2.970 0.132 0.350 -0.218 0.000 3.667 0.028 H413 #19 C11 #4 3.532 -0.028 0.036 -0.063 0.000 3.599 0.028 H413 #19 C2 #5 2.752 0.336 0.655 -0.319 0.000 3.599 0.028 H413 #19 C3 #6 2.781 0.289 0.587 -0.298 0.000 3.599 0.028 H413 #19 C42 #9 3.426 -0.025 0.052 -0.077 0.000 3.599 0.028 H413 #19 H112 #11 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H413 #19 H22 #14 2.279 0.245 0.485 -0.240 0.000 2.970 0.022 H413 #19 H31 #15 2.937 -0.022 0.025 -0.046 0.000 2.970 0.022 H421 #20 P1 #1 3.157 0.406 0.824 -0.418 0.000 4.087 0.039 H421 #20 CL1 #2 2.636 1.591 2.551 -0.961 0.000 3.713 0.053 H421 #20 C3 #6 2.663 0.520 0.914 -0.394 0.000 3.599 0.028 H421 #20 C41 #8 3.417 -0.025 0.054 -0.079 0.000 3.599 0.028 H421 #20 H31 #15 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022 H421 #20 H32 #16 2.298 0.218 0.445 -0.227 0.000 2.970 0.022 H422 #21 P1 #1 3.757 -0.023 0.112 -0.136 0.000 4.087 0.039 H422 #21 CL1 #2 4.085 -0.041 0.015 -0.056 0.000 3.713 0.053 H422 #21 C3 #6 2.834 0.216 0.481 -0.264 0.000 3.599 0.028 H422 #21 C41 #8 2.575 0.778 1.267 -0.489 0.000 3.599 0.028 H422 #21 H31 #15 2.748 -0.014 0.057 -0.072 0.000 2.970 0.022 H422 #21 H32 #16 3.043 -0.021 0.016 -0.037 0.000 2.970 0.022 H422 #21 H411 #17 2.331 0.176 0.384 -0.208 0.000 2.970 0.022 H422 #21 H412 #18 2.828 -0.019 0.040 -0.059 0.000 2.970 0.022 H423 #22 P1 #1 2.932 1.055 1.725 -0.671 0.000 4.087 0.039 H423 #22 CL1 #2 3.103 0.129 0.467 -0.337 0.000 3.713 0.053 H423 #22 C3 #6 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H423 #22 C41 #8 2.752 0.336 0.656 -0.320 0.000 3.599 0.028 H423 #22 H411 #17 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022 H423 #22 H412 #18 2.479 0.055 0.194 -0.140 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-(4-AMINO-3-FURAZANYL)-2,2,2-TRICHLORO-N'-METHOXYACETAMIDI 981051411 New Structure Name/Conformational Index: DUWKUB RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 OFUR C4 #5 C5B O9 #6 OR N6 #7 NC=N N5 #8 N5A N2 #9 N5A C3 #10 C5B C7 #11 C=N N8 #12 N=C C11 #13 CR N12 #14 NC=N C10 #15 CR H101 #16 HC H102 #17 HC H103 #18 HC H122 #19 HNCN H121 #20 HNCN H6 #21 HNCN OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 59 C4 #5 64 O9 #6 6 N6 #7 40 N5 #8 65 N2 #9 65 C3 #10 64 C7 #11 3 N8 #12 9 C11 #13 1 N12 #14 40 C10 #15 1 H101 #16 5 H102 #17 5 H103 #18 5 H122 #19 28 H121 #20 28 H6 #21 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000 C4 #5 0.000 O9 #6 0.000 N6 #7 0.000 N5 #8 0.000 N2 #9 0.000 C3 #10 0.000 C7 #11 0.000 N8 #12 0.000 C11 #13 0.000 N12 #14 0.000 C10 #15 0.000 H101 #16 0.000 H102 #17 0.000 H103 #18 0.000 H122 #19 0.000 H121 #20 0.000 H6 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 O1 #4 0.242 C4 #5 0.372 O9 #6 -0.217 N6 #7 -0.533 N5 #8 -0.410 N2 #9 -0.410 C3 #10 0.372 C7 #11 0.439 N8 #12 -0.513 C11 #13 0.931 N12 #14 -0.883 C10 #15 0.280 H101 #16 0.000 H102 #17 0.000 H103 #18 0.000 H122 #19 0.400 H121 #20 0.400 H6 #21 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 56.68432 Bond Stretching 2.49962 Angle Bending 8.87618 Out-of-Plane Bending -1.10980 Stretch-Bend 0.50410 Bond Torsion Rotatable Bonds 16.59872 Ring Bonds 0.00801 Total Torsion 16.60673 Nonbonded vdW Repulsion 34.55865 vdW Attraction -22.55751 Net vdW 12.00114 Electrostatic 17.30635 RMS gradient = 3.53E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C11 #13 12 1 0 1.793 1.773 0.020 0.080 2.974 CL2 #2 C11 #13 12 1 0 1.777 1.773 0.004 0.003 2.974 CL3 #3 C11 #13 12 1 0 1.782 1.773 0.009 0.016 2.974 O1 #4 N5 #8 59 65 0 1.385 1.388 -0.003 0.003 4.756 O1 #4 N2 #9 59 65 0 1.387 1.388 -0.001 0.001 4.756 C4 #5 N5 #8 64 65 0 1.330 1.335 -0.005 0.012 8.258 C4 #5 C3 #10 64 64 0 1.432 1.418 0.014 0.056 4.313 C4 #5 N12 #14 64 40 0 1.351 1.351 0.000 0.000 6.644 O9 #6 N8 #12 6 9 0 1.405 1.395 0.010 0.030 4.491 O9 #6 C10 #15 6 1 0 1.425 1.418 0.007 0.016 5.047 N6 #7 C3 #10 40 64 0 1.368 1.351 0.017 0.130 6.644 N6 #7 C7 #11 40 3 0 1.397 1.370 0.027 0.314 6.110 N6 #7 H6 #21 40 28 0 1.019 1.018 0.001 0.000 6.576 N2 #9 C3 #10 65 64 0 1.336 1.335 0.001 0.001 8.258 C7 #11 N8 #12 3 9 0 1.314 1.290 0.024 0.388 10.077 C7 #11 C11 #13 3 1 0 1.566 1.492 0.074 1.433 4.190 N12 #14 H122 #19 40 28 0 1.023 1.018 0.005 0.012 6.576 N12 #14 H121 #20 40 28 0 1.015 1.018 -0.003 0.005 6.576 C10 #15 H101 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #15 H102 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #15 H103 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.4996 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N5 O1 #4 N2 65 59 65 0 111.449 107.683 3.766 0.531 1.754 N5 C4 #5 C3 65 64 64 0 109.310 113.570 -4.260 0.375 0.916 N5 C4 #5 N12 65 64 40 0 123.687 129.125 -5.438 0.645 0.958 C3 C4 #5 N12 64 64 40 0 127.001 123.853 3.148 0.197 0.928 N8 O9 #6 C10 9 6 1 0 108.567 106.496 2.071 0.151 1.628 C3 N6 #7 C7 64 40 3 0 119.610 113.602 6.008 0.858 1.132 C3 N6 #7 H6 64 40 28 0 109.949 117.057 -7.108 0.766 0.659 C7 N6 #7 H6 3 40 28 0 114.049 114.808 -0.759 0.009 0.700 O1 N5 #8 C4 59 65 64 0 105.310 103.452 1.858 0.134 1.788 O1 N2 #9 C3 59 65 64 0 105.652 103.452 2.200 0.187 1.788 C4 C3 #10 N6 64 64 40 0 130.147 123.853 6.294 0.771 0.928 C4 C3 #10 N2 64 64 65 0 108.274 113.570 -5.296 0.584 0.916 N6 C3 #10 N2 40 64 65 0 121.565 129.125 -7.560 1.264 0.958 N6 C7 #11 N8 40 3 9 0 124.208 128.078 -3.870 0.285 0.844 N6 C7 #11 C11 40 3 1 0 118.335 118.457 -0.122 0.000 0.979 N8 C7 #11 C11 9 3 1 0 117.454 119.788 -2.334 0.119 0.978 O9 N8 #12 C7 6 9 3 0 111.636 106.872 4.764 0.759 1.579 CL1 C11 #13 CL2 12 1 12 0 109.577 110.422 -0.845 0.017 1.096 CL1 C11 #13 CL3 12 1 12 0 108.309 110.422 -2.113 0.109 1.096 CL1 C11 #13 C7 12 1 3 0 109.511 106.064 3.447 0.289 1.136 CL2 C11 #13 CL3 12 1 12 0 110.746 110.422 0.324 0.003 1.096 CL2 C11 #13 C7 12 1 3 0 108.197 106.064 2.133 0.112 1.136 CL3 C11 #13 C7 12 1 3 0 110.490 106.064 4.426 0.473 1.136 C4 N12 #14 H122 64 40 28 0 117.691 117.057 0.634 0.006 0.659 C4 N12 #14 H121 64 40 28 0 116.638 117.057 -0.419 0.003 0.659 H122 N12 #14 H121 28 40 28 0 112.350 109.160 3.190 0.122 0.560 O9 C10 #15 H101 6 1 5 0 108.396 108.577 -0.181 0.001 0.781 O9 C10 #15 H102 6 1 5 0 110.177 108.577 1.600 0.043 0.781 O9 C10 #15 H103 6 1 5 0 110.188 108.577 1.611 0.044 0.781 H101 C10 #15 H102 5 1 5 0 108.906 108.836 0.070 0.000 0.516 H101 C10 #15 H103 5 1 5 0 108.886 108.836 0.050 0.000 0.516 H102 C10 #15 H103 5 1 5 0 110.242 108.836 1.406 0.022 0.516 TOTAL ANGLE STRAIN ENERGY = 8.8762 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N5 O1 #4 N2 65 59 65 0 111.449 3.766 -0.003 -0.008 0.300 N2 O1 #4 N5 65 59 65 0 111.449 3.766 -0.001 -0.004 0.300 N5 C4 #5 C3 65 64 64 0 109.310 -4.260 -0.005 0.020 0.403 C3 C4 #5 N5 64 64 65 0 109.310 -4.260 0.014 -0.011 0.079 N5 C4 #5 N12 65 64 40 0 123.687 -5.438 -0.005 0.019 0.300 N12 C4 #5 N5 40 64 65 0 123.687 -5.438 0.000 0.001 0.300 C3 C4 #5 N12 64 64 40 0 127.001 3.148 0.014 0.032 0.300 N12 C4 #5 C3 40 64 64 0 127.001 3.148 0.000 -0.001 0.300 N8 O9 #6 C10 9 6 1 0 108.567 2.071 0.010 0.015 0.300 C10 O9 #6 N8 1 6 9 0 108.567 2.071 0.007 0.010 0.300 C3 N6 #7 C7 64 40 3 0 119.610 6.008 0.017 0.076 0.300 C7 N6 #7 C3 3 40 64 0 119.610 6.008 0.027 0.124 0.300 C3 N6 #7 H6 64 40 28 0 109.949 -7.108 0.017 -0.090 0.300 H6 N6 #7 C3 28 40 64 0 109.949 -7.108 0.001 -0.001 0.100 C7 N6 #7 H6 3 40 28 0 114.049 -0.759 0.027 -0.012 0.228 H6 N6 #7 C7 28 40 3 0 114.049 -0.759 0.001 0.000 0.104 O1 N5 #8 C4 59 65 64 0 105.310 1.858 -0.003 -0.015 1.177 C4 N5 #8 O1 64 65 59 0 105.310 1.858 -0.005 -0.013 0.594 O1 N2 #9 C3 59 65 64 0 105.652 2.200 -0.001 -0.009 1.177 C3 N2 #9 O1 64 65 59 0 105.652 2.200 0.001 0.004 0.594 C4 C3 #10 N6 64 64 40 0 130.147 6.294 0.014 0.064 0.300 N6 C3 #10 C4 40 64 64 0 130.147 6.294 0.017 0.079 0.300 C4 C3 #10 N2 64 64 65 0 108.274 -5.296 0.014 -0.014 0.079 N2 C3 #10 C4 65 64 64 0 108.274 -5.296 0.001 -0.006 0.403 N6 C3 #10 N2 40 64 65 0 121.565 -7.560 0.017 -0.095 0.300 N2 C3 #10 N6 65 64 40 0 121.565 -7.560 0.001 -0.006 0.300 N6 C7 #11 N8 40 3 9 0 124.208 -3.870 0.027 -0.069 0.260 N8 C7 #11 N6 9 3 40 0 124.208 -3.870 0.024 -0.157 0.680 N6 C7 #11 C11 40 3 1 0 118.335 -0.122 0.027 -0.003 0.300 C11 C7 #11 N6 1 3 40 0 118.335 -0.122 0.074 -0.007 0.300 N8 C7 #11 C11 9 3 1 0 117.454 -2.334 0.024 -0.042 0.300 C11 C7 #11 N8 1 3 9 0 117.454 -2.334 0.074 -0.130 0.300 O9 N8 #12 C7 6 9 3 0 111.636 4.764 0.010 0.035 0.300 C7 N8 #12 O9 3 9 6 0 111.636 4.764 0.024 0.085 0.300 CL1 C11 #13 CL2 12 1 12 0 109.577 -0.845 0.020 -0.021 0.508 CL2 C11 #13 CL1 12 1 12 0 109.577 -0.845 0.004 -0.004 0.508 CL1 C11 #13 CL3 12 1 12 0 108.309 -2.113 0.020 -0.053 0.508 CL3 C11 #13 CL1 12 1 12 0 108.309 -2.113 0.009 -0.023 0.508 CL1 C11 #13 C7 12 1 3 0 109.511 3.447 0.020 0.086 0.500 C7 C11 #13 CL1 3 1 12 0 109.511 3.447 0.074 0.193 0.300 CL2 C11 #13 CL3 12 1 12 0 110.746 0.324 0.004 0.002 0.508 CL3 C11 #13 CL2 12 1 12 0 110.746 0.324 0.009 0.004 0.508 CL2 C11 #13 C7 12 1 3 0 108.197 2.133 0.004 0.011 0.500 C7 C11 #13 CL2 3 1 12 0 108.197 2.133 0.074 0.119 0.300 CL3 C11 #13 C7 12 1 3 0 110.490 4.426 0.009 0.048 0.500 C7 C11 #13 CL3 3 1 12 0 110.490 4.426 0.074 0.247 0.300 C4 N12 #14 H122 64 40 28 0 117.691 0.634 0.000 0.000 0.300 H122 N12 #14 C4 28 40 64 0 117.691 0.634 0.005 0.001 0.100 C4 N12 #14 H121 64 40 28 0 116.638 -0.419 0.000 0.000 0.300 H121 N12 #14 C4 28 40 64 0 116.638 -0.419 -0.003 0.000 0.100 H122 N12 #14 H121 28 40 28 0 112.350 3.190 0.005 0.004 0.094 H121 N12 #14 H122 28 40 28 0 112.350 3.190 -0.003 -0.002 0.094 O9 C10 #15 H101 6 1 5 0 108.396 -0.181 0.007 -0.001 0.436 H101 C10 #15 O9 5 1 6 0 108.396 -0.181 0.000 0.000 0.013 O9 C10 #15 H102 6 1 5 0 110.177 1.600 0.007 0.012 0.436 H102 C10 #15 O9 5 1 6 0 110.177 1.600 0.001 0.000 0.013 O9 C10 #15 H103 6 1 5 0 110.188 1.611 0.007 0.012 0.436 H103 C10 #15 O9 5 1 6 0 110.188 1.611 0.001 0.000 0.013 H101 C10 #15 H102 5 1 5 0 108.906 0.070 0.000 0.000 0.115 H102 C10 #15 H101 5 1 5 0 108.906 0.070 0.001 0.000 0.115 H101 C10 #15 H103 5 1 5 0 108.886 0.050 0.000 0.000 0.115 H103 C10 #15 H101 5 1 5 0 108.886 0.050 0.001 0.000 0.115 H102 C10 #15 H103 5 1 5 0 110.242 1.406 0.001 0.000 0.115 H103 C10 #15 H102 5 1 5 0 110.242 1.406 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5041 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N5 C4 C3 N12 #14 65 64 64 40 0.412 0.000 0.040 N5 C4 N12 C3 #10 65 64 40 64 -0.467 0.000 0.040 C3 C4 N12 N5 #8 64 64 40 65 0.487 0.000 0.040 C3 N6 C7 H6 #21 64 40 3 28 -41.815 -0.192 -0.005 C3 N6 H6 C7 #11 64 40 28 3 38.073 -0.159 -0.005 C7 N6 H6 C3 #10 3 40 28 64 -39.402 -0.170 -0.005 C4 C3 N6 N2 #9 64 64 40 65 -1.277 0.001 0.040 C4 C3 N2 N6 #7 64 64 65 40 1.028 0.001 0.040 N6 C3 N2 C4 #5 40 64 65 64 -1.146 0.001 0.040 N6 C7 N8 C11 #13 40 3 9 1 0.566 0.001 0.130 N6 C7 C11 N8 #12 40 3 1 9 -0.532 0.001 0.130 N8 C7 C11 N6 #7 9 3 1 40 0.528 0.001 0.130 C4 N12 H122 H121 #20 64 40 28 28 -36.695 -0.207 -0.007 C4 N12 H121 H122 #19 64 40 28 28 36.295 -0.202 -0.007 H122 N12 H121 C4 #5 28 40 28 64 -34.896 -0.187 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1098 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C11 #13 C7 #11 N6 12 1 3 40 0 21.748 0.268 0.000 0.400 0.300 CL1 C11 #13 C7 #11 N8 12 1 3 9 0 -157.652 0.149 0.000 0.400 0.300 CL2 C11 #13 C7 #11 N6 12 1 3 40 0 -97.637 0.601 0.000 0.400 0.300 CL2 C11 #13 C7 #11 N8 12 1 3 9 0 82.962 0.490 0.000 0.400 0.300 CL3 C11 #13 C7 #11 N6 12 1 3 40 0 140.971 0.377 0.000 0.400 0.300 CL3 C11 #13 C7 #11 N8 12 1 3 9 0 -38.430 0.240 0.000 0.400 0.300 O1 N5 #8 C4 #5 C3 59 65 64 64 0 0.111 0.000 0.000 7.000 0.000 O1 N5 #8 C4 #5 N12 59 65 64 40 0 -179.394 0.001 0.000 7.000 0.000 O1 N2 #9 C3 #10 C4 59 65 64 64 0 0.682 0.001 0.000 7.000 0.000 O1 N2 #9 C3 #10 N6 59 65 64 40 0 179.475 0.001 0.000 7.000 0.000 C4 N5 #8 O1 #4 N2 64 65 59 65 0 0.324 0.000 0.000 7.000 0.000 C4 C3 #10 N6 #7 C7 64 64 40 3 0 23.140 0.556 0.000 3.600 0.000 C4 C3 #10 N6 #7 H6 64 64 40 28 0 157.963 0.507 0.000 3.600 0.000 O9 N8 #12 C7 #11 N6 6 9 3 40 0 -4.766 0.110 0.000 16.000 0.000 O9 N8 #12 C7 #11 C11 6 9 3 1 0 174.596 0.142 0.000 16.000 0.000 N6 C3 #10 C4 #5 N5 40 64 64 65 0 -179.173 0.001 0.000 7.000 0.000 N6 C3 #10 C4 #5 N12 40 64 64 40 0 0.311 0.000 0.000 7.000 0.000 N5 O1 #4 N2 #9 C3 65 59 65 64 0 -0.643 0.001 0.000 7.000 0.000 N5 C4 #5 C3 #10 N2 65 64 64 65 0 -0.518 0.001 0.000 7.000 0.000 N5 C4 #5 N12 #14 H122 65 64 40 28 0 -155.751 0.607 0.000 3.600 0.000 N5 C4 #5 N12 #14 H121 65 64 40 28 0 -17.703 0.333 0.000 3.600 0.000 N2 C3 #10 C4 #5 N12 65 64 64 40 0 178.966 0.002 0.000 7.000 0.000 N2 C3 #10 N6 #7 C7 65 64 40 3 0 -155.360 0.626 0.000 3.600 0.000 N2 C3 #10 N6 #7 H6 65 64 40 28 0 -20.538 0.443 0.000 3.600 0.000 C3 C4 #5 N12 #14 H122 64 64 40 28 0 24.835 0.635 0.000 3.600 0.000 C3 C4 #5 N12 #14 H121 64 64 40 28 0 162.882 0.312 0.000 3.600 0.000 C3 N6 #7 C7 #11 N8 64 40 3 9 0 -80.918 3.803 0.000 3.900 0.000 C3 N6 #7 C7 #11 C11 64 40 3 1 0 99.725 3.789 0.000 3.900 0.000 C7 N8 #12 O9 #6 C10 3 9 6 1 0 -166.864 0.186 0.000 3.600 0.000 N8 O9 #6 C10 #15 H101 9 6 1 5 0 -179.917 0.000 0.000 0.000 0.200 N8 O9 #6 C10 #15 H102 9 6 1 5 0 61.004 0.000 0.000 0.000 0.200 N8 O9 #6 C10 #15 H103 9 6 1 5 0 -60.856 0.000 0.000 0.000 0.200 N8 C7 #11 N6 #7 H6 9 3 40 28 0 145.977 1.244 1.496 4.369 -0.417 C11 C7 #11 N6 #7 H6 1 3 40 28 0 -33.380 1.181 0.000 3.900 0.000 TOTAL TORSION STRAIN ENERGY = 16.6067 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 45.906 12.001 34.559 -22.558 17.306 16.599 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 CL1 #1 4.790 -0.085 0.020 -0.105 -7.398 4.142 0.136 C4 #5 CL2 #2 3.931 -0.120 0.264 -0.384 -8.993 4.142 0.136 O9 #6 CL2 #2 4.569 -0.073 0.015 -0.088 4.525 3.866 0.132 O9 #6 CL3 #3 4.296 -0.099 0.033 -0.132 4.809 3.866 0.132 O9 #6 C4 #5 3.297 0.146 0.543 -0.397 -8.005 3.936 0.063 N6 #7 CL1 #1 2.916 3.053 5.189 -2.135 12.977 3.995 0.139 N6 #7 CL2 #2 3.559 -0.005 0.587 -0.592 10.667 3.995 0.139 N6 #7 CL3 #3 3.953 -0.139 0.160 -0.299 9.616 3.995 0.139 N6 #7 O1 #4 3.484 -0.055 0.158 -0.213 -9.082 3.717 0.070 N6 #7 O9 #6 2.624 2.472 3.882 -1.409 10.774 3.742 0.071 N5 #8 N6 #7 3.588 -0.046 0.199 -0.244 14.948 3.890 0.072 N2 #9 CL1 #1 4.295 -0.119 0.055 -0.174 9.081 3.995 0.139 N2 #9 CL2 #2 4.779 -0.073 0.013 -0.086 8.170 3.995 0.139 C3 #10 CL1 #1 3.784 -0.069 0.423 -0.492 -9.338 4.142 0.136 C3 #10 CL2 #2 3.852 -0.098 0.340 -0.438 -9.176 4.142 0.136 C3 #10 CL3 #3 5.032 -0.065 0.011 -0.076 -7.045 4.142 0.136 C3 #10 O9 #6 3.161 0.348 0.868 -0.520 -8.344 3.936 0.063 C7 #11 C4 #5 3.019 1.296 2.258 -0.962 13.244 4.095 0.067 C7 #11 N5 #8 4.278 -0.057 0.024 -0.081 -13.799 3.938 0.070 C7 #11 N2 #9 3.590 -0.033 0.222 -0.255 -12.305 3.938 0.070 N8 #12 CL1 #1 3.941 -0.137 0.142 -0.279 9.283 3.952 0.137 N8 #12 CL2 #2 3.341 0.252 1.070 -0.819 10.927 3.952 0.137 N8 #12 CL3 #3 2.985 1.947 3.637 -1.690 12.208 3.952 0.137 N8 #12 C4 #5 3.393 0.123 0.520 -0.397 -18.398 4.015 0.066 N8 #12 C3 #10 3.177 0.475 1.081 -0.606 -14.721 4.015 0.066 C11 #13 C4 #5 4.044 -0.067 0.073 -0.140 28.075 4.075 0.067 C11 #13 O9 #6 3.711 -0.068 0.083 -0.151 -13.378 3.771 0.068 C11 #13 N2 #9 4.426 -0.048 0.014 -0.062 -28.300 3.914 0.070 C11 #13 C3 #10 3.435 0.131 0.535 -0.404 24.735 4.075 0.067 N12 #14 CL2 #2 3.708 -0.097 0.356 -0.454 22.628 3.995 0.139 N12 #14 O1 #4 3.469 -0.053 0.167 -0.220 -15.113 3.717 0.070 N12 #14 O9 #6 2.908 0.675 1.405 -0.731 21.514 3.742 0.071 N12 #14 N6 #7 3.126 0.396 0.992 -0.596 36.901 3.890 0.072 N12 #14 N2 #9 3.550 -0.035 0.227 -0.262 25.027 3.890 0.072 N12 #14 C7 #11 3.016 0.818 1.603 -0.786 -41.988 3.938 0.070 N12 #14 N8 #12 2.912 0.970 1.835 -0.865 50.785 3.841 0.072 N12 #14 C11 #13 4.016 -0.068 0.050 -0.118 -67.138 3.914 0.070 C10 #15 CL3 #3 4.889 -0.064 0.010 -0.075 -5.460 4.017 0.136 C10 #15 C4 #5 4.504 -0.051 0.018 -0.069 7.590 4.075 0.067 C10 #15 N6 #7 4.028 -0.067 0.048 -0.116 -12.152 3.914 0.070 C10 #15 C3 #10 4.559 -0.048 0.015 -0.064 7.501 4.075 0.067 C10 #15 C7 #11 3.466 0.030 0.353 -0.323 8.706 3.961 0.068 C10 #15 N12 #14 3.837 -0.069 0.090 -0.159 -21.121 3.914 0.070 H101 #16 N8 #12 3.244 -0.022 0.078 -0.100 0.000 3.489 0.031 H102 #17 C7 #11 3.700 -0.027 0.022 -0.049 0.000 3.633 0.027 H102 #17 N8 #12 2.562 0.636 1.096 -0.460 0.000 3.489 0.031 H103 #18 C7 #11 3.831 -0.025 0.014 -0.039 0.000 3.633 0.027 H103 #18 N8 #12 2.560 0.639 1.100 -0.461 0.000 3.489 0.031 H103 #18 N12 #14 3.664 -0.029 0.021 -0.049 0.000 3.563 0.030 H122 #19 O9 #6 2.020 0.074 0.213 -0.139 -13.926 2.469 0.019 H122 #19 C3 #10 2.733 0.174 0.434 -0.260 13.307 3.403 0.031 H122 #19 C7 #11 2.526 0.385 0.754 -0.369 22.637 3.299 0.033 H122 #19 N8 #12 2.056 0.099 0.246 -0.147 -32.361 2.561 0.018 H122 #19 C10 #15 2.863 0.016 0.175 -0.159 12.769 3.276 0.033 H122 #19 H103 #18 2.702 -0.020 0.032 -0.052 0.000 2.792 0.021 H121 #20 N5 #8 2.570 -0.017 0.020 -0.038 -15.578 2.602 0.017 H121 #20 C3 #10 3.350 -0.031 0.038 -0.069 10.892 3.403 0.031 H6 #21 CL1 #1 2.377 0.002 0.144 -0.142 -15.870 2.681 0.032 H6 #21 C4 #5 3.319 -0.031 0.043 -0.074 10.994 3.403 0.031 H6 #21 N2 #9 2.450 -0.014 0.037 -0.051 -16.327 2.602 0.017 H6 #21 C11 #13 2.675 0.135 0.381 -0.247 34.034 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2-DIDEOXY-1-NITRO-D-ARABINO-HEX-1-ENOPYRANOSE (AT 130 DEG 981051411 New Structure Name/Conformational Index: DUWRIW RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 11 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C N1 #2 NO2 O1 #3 O2N O2 #4 O2N C2 #5 C=C C3 #6 CR O3 #7 OR C4 #8 CR O4 #9 OR C5 #10 CR O5 #11 OC=C C6 #12 CR O6 #13 OR H2 #14 HC H3 #15 HC H30 #16 HOR H4 #17 HC H40 #18 HOR H5 #19 HC H61 #20 HC H62 #21 HC H60 #22 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 N1 #2 45 O1 #3 32 O2 #4 32 C2 #5 2 C3 #6 1 O3 #7 6 C4 #8 1 O4 #9 6 C5 #10 1 O5 #11 6 C6 #12 1 O6 #13 6 H2 #14 5 H3 #15 5 H30 #16 21 H4 #17 5 H40 #18 21 H5 #19 5 H61 #20 5 H62 #21 5 H60 #22 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C2 #5 0.000 C3 #6 0.000 O3 #7 0.000 C4 #8 0.000 O4 #9 0.000 C5 #10 0.000 O5 #11 0.000 C6 #12 0.000 O6 #13 0.000 H2 #14 0.000 H3 #15 0.000 H30 #16 0.000 H4 #17 0.000 H40 #18 0.000 H5 #19 0.000 H61 #20 0.000 H62 #21 0.000 H60 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.281 N1 #2 0.836 O1 #3 -0.520 O2 #4 -0.520 C2 #5 -0.288 C3 #6 0.418 O3 #7 -0.680 C4 #8 0.280 O4 #9 -0.680 C5 #10 0.280 O5 #11 -0.357 C6 #12 0.280 O6 #13 -0.680 H2 #14 0.150 H3 #15 0.000 H30 #16 0.400 H4 #17 0.000 H40 #18 0.400 H5 #19 0.000 H61 #20 0.000 H62 #21 0.000 H60 #22 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 81.67335 Bond Stretching 2.04306 Angle Bending 13.22228 Out-of-Plane Bending 0.00490 Stretch-Bend 0.89599 Bond Torsion Rotatable Bonds 2.76947 Ring Bonds -1.26960 Total Torsion 1.49987 Nonbonded vdW Repulsion 43.96689 vdW Attraction -24.61924 Net vdW 19.34765 Electrostatic 44.65960 RMS gradient = 3.07E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #2 2 45 0 1.466 1.430 0.036 0.417 4.725 C1 #1 C2 #5 2 2 0 1.337 1.333 0.004 0.011 9.505 C1 #1 O5 #11 2 6 0 1.367 1.373 -0.006 0.013 5.520 N1 #2 O1 #3 45 32 0 1.241 1.233 0.008 0.041 9.420 N1 #2 O2 #4 45 32 0 1.240 1.233 0.007 0.034 9.420 C2 #5 C3 #6 2 1 0 1.487 1.482 0.005 0.009 4.539 C2 #5 H2 #14 2 5 0 1.086 1.083 0.003 0.003 5.170 C3 #6 O3 #7 1 6 0 1.422 1.418 0.004 0.005 5.047 C3 #6 C4 #8 1 1 0 1.544 1.508 0.036 0.362 4.258 C3 #6 H3 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 O3 #7 H30 #16 6 21 0 0.983 0.972 0.011 0.063 7.794 C4 #8 O4 #9 1 6 0 1.441 1.418 0.023 0.177 5.047 C4 #8 C5 #10 1 1 0 1.544 1.508 0.036 0.378 4.258 C4 #8 H4 #17 1 5 0 1.096 1.093 0.003 0.004 4.766 O4 #9 H40 #18 6 21 0 0.974 0.972 0.002 0.003 7.794 C5 #10 O5 #11 1 6 0 1.442 1.418 0.024 0.196 5.047 C5 #10 C6 #12 1 1 0 1.538 1.508 0.030 0.266 4.258 C5 #10 H5 #19 1 5 0 1.098 1.093 0.005 0.008 4.766 C6 #12 O6 #13 1 6 0 1.427 1.418 0.009 0.031 5.047 C6 #12 H61 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #12 H62 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 O6 #13 H60 #22 6 21 0 0.977 0.972 0.005 0.017 7.794 TOTAL BOND STRAIN ENERGY = 2.0431 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 C2 45 2 2 0 121.150 109.231 11.919 3.409 1.194 N1 C1 #1 O5 45 2 6 0 110.628 102.438 8.190 2.270 1.637 C2 C1 #1 O5 2 2 6 0 128.203 121.267 6.936 1.121 1.117 C1 N1 #2 O1 2 45 32 0 117.637 118.082 -0.445 0.006 1.294 C1 N1 #2 O2 2 45 32 0 118.110 118.082 0.028 0.000 1.294 O1 N1 #2 O2 32 45 32 0 124.250 128.036 -3.786 0.473 1.467 C1 C2 #5 C3 2 2 1 0 120.455 122.141 -1.686 0.042 0.672 C1 C2 #5 H2 2 2 5 0 122.016 121.004 1.012 0.012 0.535 C3 C2 #5 H2 1 2 5 0 117.524 120.108 -2.584 0.066 0.446 C2 C3 #6 O3 2 1 6 0 108.211 108.699 -0.488 0.006 1.074 C2 C3 #6 C4 2 1 1 0 112.951 109.445 3.506 0.194 0.736 C2 C3 #6 H3 2 1 5 0 108.162 110.292 -2.130 0.064 0.632 O3 C3 #6 C4 6 1 1 0 111.412 108.133 3.279 0.228 0.992 O3 C3 #6 H3 6 1 5 0 106.693 108.577 -1.884 0.062 0.781 C4 C3 #6 H3 1 1 5 0 109.173 110.549 -1.376 0.027 0.636 C3 O3 #7 H30 1 6 21 0 106.734 106.503 0.231 0.001 0.793 C3 C4 #8 O4 1 1 6 0 109.261 108.133 1.128 0.027 0.992 C3 C4 #8 C5 1 1 1 0 112.787 109.608 3.179 0.184 0.851 C3 C4 #8 H4 1 1 5 0 110.786 110.549 0.237 0.001 0.636 O4 C4 #8 C5 6 1 1 0 107.523 108.133 -0.610 0.008 0.992 O4 C4 #8 H4 6 1 5 0 106.727 108.577 -1.850 0.059 0.781 C5 C4 #8 H4 1 1 5 0 109.523 110.549 -1.026 0.015 0.636 C4 O4 #9 H40 1 6 21 0 107.624 106.503 1.121 0.022 0.793 C4 C5 #10 O5 1 1 6 0 113.949 108.133 5.816 0.706 0.992 C4 C5 #10 C6 1 1 1 0 114.342 109.608 4.734 0.404 0.851 C4 C5 #10 H5 1 1 5 0 107.741 110.549 -2.808 0.112 0.636 O5 C5 #10 C6 6 1 1 0 109.292 108.133 1.159 0.029 0.992 O5 C5 #10 H5 6 1 5 0 104.272 108.577 -4.305 0.327 0.781 C6 C5 #10 H5 1 1 5 0 106.465 110.549 -4.084 0.239 0.636 C1 O5 #11 C5 2 6 1 0 115.363 103.614 11.749 2.686 0.967 C5 C6 #12 O6 1 1 6 0 112.399 108.133 4.266 0.384 0.992 C5 C6 #12 H61 1 1 5 0 109.806 110.549 -0.743 0.008 0.636 C5 C6 #12 H62 1 1 5 0 110.289 110.549 -0.260 0.001 0.636 O6 C6 #12 H61 6 1 5 0 107.615 108.577 -0.962 0.016 0.781 O6 C6 #12 H62 6 1 5 0 107.674 108.577 -0.903 0.014 0.781 H61 C6 #12 H62 5 1 5 0 108.954 108.836 0.118 0.000 0.516 C6 O6 #13 H60 1 6 21 0 106.362 106.503 -0.141 0.000 0.793 TOTAL ANGLE STRAIN ENERGY = 13.2223 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 C2 45 2 2 0 121.150 11.919 0.036 0.326 0.300 C2 C1 #1 N1 2 2 45 0 121.150 11.919 0.004 0.036 0.300 N1 C1 #1 O5 45 2 6 0 110.628 8.190 0.036 0.224 0.300 O5 C1 #1 N1 6 2 45 0 110.628 8.190 -0.006 -0.036 0.300 C2 C1 #1 O5 2 2 6 0 128.203 6.936 0.004 0.008 0.118 O5 C1 #1 C2 6 2 2 0 128.203 6.936 -0.006 -0.058 0.576 C1 N1 #2 O1 2 45 32 0 117.637 -0.445 0.036 -0.012 0.300 O1 N1 #2 C1 32 45 2 0 117.637 -0.445 0.008 -0.003 0.300 C1 N1 #2 O2 2 45 32 0 118.110 0.028 0.036 0.001 0.300 O2 N1 #2 C1 32 45 2 0 118.110 0.028 0.007 0.000 0.300 O1 N1 #2 O2 32 45 32 0 124.250 -3.786 0.008 -0.022 0.300 O2 N1 #2 O1 32 45 32 0 124.250 -3.786 0.007 -0.020 0.300 C1 C2 #5 C3 2 2 1 0 120.455 -1.686 0.004 -0.004 0.207 C3 C2 #5 C1 1 2 2 0 120.455 -1.686 0.005 -0.005 0.203 C1 C2 #5 H2 2 2 5 0 122.016 1.012 0.004 0.002 0.207 H2 C2 #5 C1 5 2 2 0 122.016 1.012 0.003 0.001 0.157 C3 C2 #5 H2 1 2 5 0 117.524 -2.584 0.005 -0.007 0.215 H2 C2 #5 C3 5 2 1 0 117.524 -2.584 0.003 -0.002 0.128 C2 C3 #6 O3 2 1 6 0 108.211 -0.488 0.005 -0.001 0.183 O3 C3 #6 C2 6 1 2 0 108.211 -0.488 0.004 -0.002 0.387 C2 C3 #6 C4 2 1 1 0 112.951 3.506 0.005 0.009 0.197 C4 C3 #6 C2 1 1 2 0 112.951 3.506 0.036 0.043 0.136 C2 C3 #6 H3 2 1 5 0 108.162 -2.130 0.005 -0.007 0.234 H3 C3 #6 C2 5 1 2 0 108.162 -2.130 0.003 -0.001 0.088 O3 C3 #6 C4 6 1 1 0 111.412 3.279 0.004 0.013 0.417 C4 C3 #6 O3 1 1 6 0 111.412 3.279 0.036 0.051 0.173 O3 C3 #6 H3 6 1 5 0 106.693 -1.884 0.004 -0.008 0.436 H3 C3 #6 O3 5 1 6 0 106.693 -1.884 0.003 0.000 0.013 C4 C3 #6 H3 1 1 5 0 109.173 -1.376 0.036 -0.028 0.227 H3 C3 #6 C4 5 1 1 0 109.173 -1.376 0.003 -0.001 0.070 C3 O3 #7 H30 1 6 21 0 106.734 0.231 0.004 0.001 0.256 H30 O3 #7 C3 21 6 1 0 106.734 0.231 0.011 0.001 0.143 C3 C4 #8 O4 1 1 6 0 109.261 1.128 0.036 0.017 0.173 O4 C4 #8 C3 6 1 1 0 109.261 1.128 0.023 0.027 0.417 C3 C4 #8 C5 1 1 1 0 112.787 3.179 0.036 0.059 0.206 C5 C4 #8 C3 1 1 1 0 112.787 3.179 0.036 0.060 0.206 C3 C4 #8 H4 1 1 5 0 110.786 0.237 0.036 0.005 0.227 H4 C4 #8 C3 5 1 1 0 110.786 0.237 0.003 0.000 0.070 O4 C4 #8 C5 6 1 1 0 107.523 -0.610 0.023 -0.014 0.417 C5 C4 #8 O4 1 1 6 0 107.523 -0.610 0.036 -0.010 0.173 O4 C4 #8 H4 6 1 5 0 106.727 -1.850 0.023 -0.046 0.436 H4 C4 #8 O4 5 1 6 0 106.727 -1.850 0.003 0.000 0.013 C5 C4 #8 H4 1 1 5 0 109.523 -1.026 0.036 -0.021 0.227 H4 C4 #8 C5 5 1 1 0 109.523 -1.026 0.003 -0.001 0.070 C4 O4 #9 H40 1 6 21 0 107.624 1.121 0.023 0.016 0.256 H40 O4 #9 C4 21 6 1 0 107.624 1.121 0.002 0.001 0.143 C4 C5 #10 O5 1 1 6 0 113.949 5.816 0.036 0.092 0.173 O5 C5 #10 C4 6 1 1 0 113.949 5.816 0.024 0.145 0.417 C4 C5 #10 C6 1 1 1 0 114.342 4.734 0.036 0.089 0.206 C6 C5 #10 C4 1 1 1 0 114.342 4.734 0.030 0.074 0.206 C4 C5 #10 H5 1 1 5 0 107.741 -2.808 0.036 -0.058 0.227 H5 C5 #10 C4 5 1 1 0 107.741 -2.808 0.005 -0.002 0.070 O5 C5 #10 C6 6 1 1 0 109.292 1.159 0.024 0.029 0.417 C6 C5 #10 O5 1 1 6 0 109.292 1.159 0.030 0.015 0.173 O5 C5 #10 H5 6 1 5 0 104.272 -4.305 0.024 -0.112 0.436 H5 C5 #10 O5 5 1 6 0 104.272 -4.305 0.005 -0.001 0.013 C6 C5 #10 H5 1 1 5 0 106.465 -4.084 0.030 -0.071 0.227 H5 C5 #10 C6 5 1 1 0 106.465 -4.084 0.005 -0.003 0.070 C1 O5 #11 C5 2 6 1 0 115.363 11.749 -0.006 -0.064 0.375 C5 O5 #11 C1 1 6 2 0 115.363 11.749 0.024 0.110 0.157 C5 C6 #12 O6 1 1 6 0 112.399 4.266 0.030 0.056 0.173 O6 C6 #12 C5 6 1 1 0 112.399 4.266 0.009 0.042 0.417 C5 C6 #12 H61 1 1 5 0 109.806 -0.743 0.030 -0.013 0.227 H61 C6 #12 C5 5 1 1 0 109.806 -0.743 0.002 0.000 0.070 C5 C6 #12 H62 1 1 5 0 110.289 -0.260 0.030 -0.005 0.227 H62 C6 #12 C5 5 1 1 0 110.289 -0.260 0.002 0.000 0.070 O6 C6 #12 H61 6 1 5 0 107.615 -0.962 0.009 -0.010 0.436 H61 C6 #12 O6 5 1 6 0 107.615 -0.962 0.002 0.000 0.013 O6 C6 #12 H62 6 1 5 0 107.674 -0.903 0.009 -0.009 0.436 H62 C6 #12 O6 5 1 6 0 107.674 -0.903 0.002 0.000 0.013 H61 C6 #12 H62 5 1 5 0 108.954 0.118 0.002 0.000 0.115 H62 C6 #12 H61 5 1 5 0 108.954 0.118 0.002 0.000 0.115 C6 O6 #13 H60 1 6 21 0 106.362 -0.141 0.009 -0.001 0.256 H60 O6 #13 C6 21 6 1 0 106.362 -0.141 0.005 0.000 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8960 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 O5 #11 45 2 2 6 -1.363 0.001 0.020 N1 C1 O5 C2 #5 45 2 6 2 1.246 0.001 0.020 C2 C1 O5 N1 #2 2 2 6 45 -1.484 0.001 0.020 C1 N1 O1 O2 #4 2 45 32 32 0.434 0.001 0.150 C1 N1 O2 O1 #3 2 45 32 32 -0.436 0.001 0.150 O1 N1 O2 C1 #1 32 45 32 2 0.465 0.001 0.150 C1 C2 C3 H2 #14 2 2 1 5 -0.757 0.000 0.013 C1 C2 H2 C3 #6 2 2 5 1 0.769 0.000 0.013 C3 C2 H2 C1 #1 1 2 5 2 -0.735 0.000 0.013 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0049 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #5 C3 #6 O3 2 2 1 6 0 -114.947 -0.599 0.425 0.168 -0.875 C1 C2 #5 C3 #6 C4 2 2 1 1 0 8.879 -1.081 -0.494 0.274 -0.630 C1 C2 #5 C3 #6 H3 2 2 1 5 0 129.828 -0.652 0.501 -0.410 -0.535 C1 O5 #11 C5 #10 C4 2 6 1 1 0 -36.681 0.066 0.000 0.000 0.200 C1 O5 #11 C5 #10 C6 2 6 1 1 0 92.615 0.114 0.000 0.000 0.200 C1 O5 #11 C5 #10 H5 2 6 1 5 0 -153.876 0.122 0.000 0.000 0.306 N1 C1 #1 C2 #5 C3 45 2 2 1 0 -178.893 0.004 0.000 12.000 0.000 N1 C1 #1 C2 #5 H2 45 2 2 5 0 0.215 0.000 0.000 12.000 0.000 N1 C1 #1 O5 #11 C5 45 2 6 1 0 -166.609 0.166 0.000 3.100 0.000 O1 N1 #2 C1 #1 C2 32 45 2 2 0 8.832 0.052 0.000 2.212 0.000 O1 N1 #2 C1 #1 O5 32 45 2 6 0 -172.624 0.036 0.000 2.200 0.000 O2 N1 #2 C1 #1 C2 32 45 2 2 0 -170.676 0.058 0.000 2.212 0.000 O2 N1 #2 C1 #1 O5 32 45 2 6 0 7.868 0.041 0.000 2.200 0.000 C2 C1 #1 O5 #11 C5 2 2 6 1 0 11.805 -2.724 -1.953 3.953 -1.055 C2 C3 #6 O3 #7 H30 2 1 6 21 0 61.790 0.432 0.102 0.460 -0.128 C2 C3 #6 C4 #8 O4 2 1 1 6 0 86.861 0.125 0.000 0.000 0.300 C2 C3 #6 C4 #8 C5 2 1 1 1 0 -32.659 0.107 -0.295 0.438 0.584 C2 C3 #6 C4 #8 H4 2 1 1 5 0 -155.832 -0.004 0.321 -0.411 0.144 C3 C2 #5 C1 #1 O5 1 2 2 6 0 2.841 0.029 0.000 12.000 0.000 C3 C4 #8 O4 #9 H40 1 1 6 21 0 63.575 0.219 0.000 0.270 0.237 C3 C4 #8 C5 #10 O5 1 1 1 6 0 47.545 0.429 -0.688 1.757 0.477 C3 C4 #8 C5 #10 C6 1 1 1 1 0 -79.161 0.795 0.103 0.681 0.332 C3 C4 #8 C5 #10 H5 1 1 1 5 0 162.717 0.009 0.639 -0.630 0.264 O3 C3 #6 C2 #5 H2 6 1 2 5 0 65.906 0.123 0.000 0.136 0.396 O3 C3 #6 C4 #8 O4 6 1 1 6 0 -151.093 0.805 0.408 1.397 0.961 O3 C3 #6 C4 #8 C5 6 1 1 1 0 89.387 1.640 -0.688 1.757 0.477 O3 C3 #6 C4 #8 H4 6 1 1 5 0 -33.787 -0.155 -0.654 1.072 0.279 C4 C3 #6 C2 #5 H2 1 1 2 5 0 -170.268 0.023 0.075 0.000 0.358 C4 C3 #6 O3 #7 H30 1 1 6 21 0 -62.956 0.216 0.000 0.270 0.237 C4 C5 #10 C6 #12 O6 1 1 1 6 0 56.082 0.679 -0.688 1.757 0.477 C4 C5 #10 C6 #12 H61 1 1 1 5 0 175.839 0.001 0.639 -0.630 0.264 C4 C5 #10 C6 #12 H62 1 1 1 5 0 -64.082 -0.047 0.639 -0.630 0.264 O4 C4 #8 C3 #6 H3 6 1 1 5 0 -33.512 -0.159 -0.654 1.072 0.279 O4 C4 #8 C5 #10 O5 6 1 1 6 0 -72.975 1.648 0.408 1.397 0.961 O4 C4 #8 C5 #10 C6 6 1 1 1 0 160.318 0.295 -0.688 1.757 0.477 O4 C4 #8 C5 #10 H5 6 1 1 5 0 42.196 -0.029 -0.654 1.072 0.279 C5 C4 #8 C3 #6 H3 1 1 1 5 0 -153.032 0.016 0.639 -0.630 0.264 C5 C4 #8 O4 #9 H40 1 1 6 21 0 -173.703 0.010 0.000 0.270 0.237 C5 C6 #12 O6 #13 H60 1 1 6 21 0 166.052 0.046 0.000 0.270 0.237 O5 C1 #1 C2 #5 H2 6 2 2 5 0 -178.051 0.014 0.000 12.000 0.000 O5 C5 #10 C4 #8 H4 6 1 1 5 0 171.418 0.034 -0.654 1.072 0.279 O5 C5 #10 C6 #12 O6 6 1 1 6 0 -72.997 1.648 0.408 1.397 0.961 O5 C5 #10 C6 #12 H61 6 1 1 5 0 46.760 0.050 -0.654 1.072 0.279 O5 C5 #10 C6 #12 H62 6 1 1 5 0 166.839 0.079 -0.654 1.072 0.279 C6 C5 #10 C4 #8 H4 1 1 1 5 0 44.711 0.275 0.639 -0.630 0.264 O6 C6 #12 C5 #10 H5 6 1 1 5 0 174.928 0.012 -0.654 1.072 0.279 H2 C2 #5 C3 #6 H3 5 2 1 5 0 -49.319 -0.547 -0.523 -0.228 0.208 H3 C3 #6 O3 #7 H30 5 1 6 21 0 177.973 0.001 0.596 -0.276 0.346 H3 C3 #6 C4 #8 H4 5 1 1 5 0 83.795 -1.106 0.284 -1.386 0.314 H4 C4 #8 O4 #9 H40 5 1 6 21 0 -56.262 0.276 0.596 -0.276 0.346 H4 C4 #8 C5 #10 H5 5 1 1 5 0 -73.411 -1.053 0.284 -1.386 0.314 H5 C5 #10 C6 #12 H61 5 1 1 5 0 -65.315 -0.937 0.284 -1.386 0.314 H5 C5 #10 C6 #12 H62 5 1 1 5 0 54.764 -0.695 0.284 -1.386 0.314 H61 C6 #12 O6 #13 H60 5 1 6 21 0 45.030 0.421 0.596 -0.276 0.346 H62 C6 #12 O6 #13 H60 5 1 6 21 0 -72.282 0.173 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 1.4999 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 66.777 19.348 43.967 -24.619 44.660 2.769 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 O1 #3 2.739 2.549 3.927 -1.377 13.381 3.955 0.064 C2 #5 O2 #4 3.535 -0.007 0.260 -0.267 10.411 3.955 0.064 C3 #6 N1 #2 3.815 -0.064 0.121 -0.185 22.518 3.984 0.070 C3 #6 O1 #3 4.223 -0.051 0.017 -0.068 -16.899 3.795 0.069 O3 #7 C1 #1 3.358 0.087 0.440 -0.352 -13.971 3.936 0.063 C4 #8 C1 #1 2.787 3.005 4.548 -1.543 6.910 4.075 0.067 C4 #8 N1 #2 4.244 -0.061 0.031 -0.092 18.094 3.984 0.070 O4 #9 C1 #1 3.352 0.092 0.448 -0.356 -18.659 3.936 0.063 O4 #9 C2 #5 3.205 0.269 0.744 -0.476 14.993 3.936 0.063 O4 #9 O3 #7 3.632 -0.075 0.059 -0.133 31.276 3.558 0.076 C5 #10 N1 #2 3.649 -0.038 0.210 -0.248 15.753 3.984 0.070 C5 #10 O2 #4 3.953 -0.065 0.041 -0.106 -12.080 3.795 0.069 C5 #10 C2 #5 2.833 2.530 3.920 -1.390 -6.970 4.075 0.067 C5 #10 O3 #7 3.289 0.037 0.367 -0.331 -14.201 3.771 0.068 O5 #11 O1 #3 3.465 -0.073 0.119 -0.192 13.143 3.590 0.076 O5 #11 O2 #4 2.544 2.349 3.756 -1.408 17.807 3.590 0.076 O5 #11 C3 #6 2.944 0.598 1.274 -0.676 -12.407 3.771 0.068 O5 #11 O3 #7 3.848 -0.064 0.028 -0.091 20.665 3.558 0.076 O5 #11 O4 #9 3.022 0.122 0.563 -0.441 19.662 3.558 0.076 C6 #12 C1 #1 3.198 0.542 1.182 -0.641 6.035 4.075 0.067 C6 #12 N1 #2 4.292 -0.059 0.027 -0.086 17.893 3.984 0.070 C6 #12 C2 #5 3.580 0.021 0.331 -0.309 -7.382 4.075 0.067 C6 #12 C3 #6 3.309 0.146 0.566 -0.420 8.683 3.938 0.068 C6 #12 O3 #7 3.390 -0.016 0.256 -0.272 -18.381 3.771 0.068 C6 #12 O4 #9 3.782 -0.068 0.065 -0.133 -12.376 3.771 0.068 O6 #13 C1 #1 3.186 0.302 0.797 -0.495 -19.618 3.936 0.063 O6 #13 N1 #2 4.199 -0.054 0.021 -0.075 -44.408 3.827 0.069 O6 #13 C2 #5 3.213 0.257 0.726 -0.469 19.946 3.936 0.063 O6 #13 C3 #6 3.042 0.347 0.895 -0.548 -30.538 3.771 0.068 O6 #13 O3 #7 2.629 1.438 2.519 -1.081 57.314 3.558 0.076 O6 #13 C4 #8 3.007 0.427 1.017 -0.590 -15.512 3.771 0.068 O6 #13 O5 #11 3.015 0.131 0.579 -0.448 19.710 3.558 0.076 H2 #14 N1 #2 2.692 0.567 0.977 -0.410 11.385 3.667 0.028 H2 #14 O1 #3 2.473 0.701 1.209 -0.508 -10.265 3.368 0.034 H2 #14 O3 #7 2.759 0.103 0.340 -0.238 -9.045 3.325 0.035 H2 #14 C4 #8 3.515 -0.028 0.038 -0.065 2.934 3.599 0.028 H2 #14 O5 #11 3.404 -0.034 0.026 -0.061 -3.858 3.325 0.035 H3 #15 C1 #1 3.199 0.048 0.197 -0.149 0.000 3.793 0.025 H3 #15 O4 #9 2.496 0.542 0.993 -0.452 0.000 3.325 0.035 H3 #15 C5 #10 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H3 #15 H2 #14 2.477 0.056 0.196 -0.140 0.000 2.970 0.022 H30 #16 C1 #1 3.203 -0.026 0.067 -0.093 11.478 3.403 0.031 H30 #16 C2 #5 2.516 0.586 1.028 -0.442 -11.188 3.403 0.031 H30 #16 C4 #8 2.620 0.197 0.479 -0.282 10.447 3.276 0.033 H30 #16 C5 #10 2.987 -0.016 0.105 -0.121 12.244 3.276 0.033 H30 #16 C6 #12 2.703 0.108 0.339 -0.230 13.508 3.276 0.033 H30 #16 O6 #13 1.708 0.757 1.164 -0.407 -51.379 2.469 0.019 H30 #16 H3 #15 2.836 -0.021 0.017 -0.038 0.000 2.792 0.021 H4 #17 C1 #1 3.797 -0.025 0.024 -0.049 0.000 3.793 0.025 H4 #17 C2 #5 3.435 -0.009 0.085 -0.094 0.000 3.793 0.025 H4 #17 O3 #7 2.561 0.381 0.765 -0.383 0.000 3.325 0.035 H4 #17 O5 #11 3.424 -0.034 0.024 -0.058 0.000 3.325 0.035 H4 #17 C6 #12 2.730 0.376 0.713 -0.337 0.000 3.599 0.028 H4 #17 O6 #13 3.142 -0.030 0.072 -0.102 0.000 3.325 0.035 H4 #17 H3 #15 2.674 -0.006 0.080 -0.086 0.000 2.970 0.022 H4 #17 H30 #16 2.725 -0.021 0.029 -0.049 0.000 2.792 0.021 H40 #18 C2 #5 3.611 -0.028 0.015 -0.042 -10.455 3.403 0.031 H40 #18 C3 #6 2.612 0.209 0.496 -0.288 15.653 3.276 0.033 H40 #18 C5 #10 3.255 -0.033 0.036 -0.069 8.441 3.276 0.033 H40 #18 H3 #15 2.291 0.078 0.231 -0.153 0.000 2.792 0.021 H40 #18 H4 #17 2.256 0.105 0.274 -0.169 0.000 2.792 0.021 H5 #19 C1 #1 3.209 0.044 0.190 -0.146 0.000 3.793 0.025 H5 #19 C2 #5 3.801 -0.025 0.024 -0.048 0.000 3.793 0.025 H5 #19 C3 #6 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H5 #19 O4 #9 2.490 0.560 1.019 -0.459 0.000 3.325 0.035 H5 #19 O6 #13 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035 H5 #19 H4 #17 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 H61 #20 C1 #1 3.505 -0.016 0.066 -0.082 0.000 3.793 0.025 H61 #20 C4 #8 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028 H61 #20 O5 #11 2.585 0.331 0.692 -0.361 0.000 3.325 0.035 H61 #20 H5 #19 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H62 #21 C3 #6 3.812 -0.025 0.013 -0.039 0.000 3.599 0.028 H62 #21 C4 #8 2.880 0.166 0.404 -0.238 0.000 3.599 0.028 H62 #21 O5 #11 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035 H62 #21 H4 #17 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H62 #21 H5 #19 2.426 0.088 0.248 -0.161 0.000 2.970 0.022 H60 #22 C5 #10 3.276 -0.033 0.033 -0.066 8.387 3.276 0.033 H60 #22 H30 #16 2.449 -0.017 0.049 -0.066 21.263 2.614 0.022 H60 #22 H61 #20 2.173 0.195 0.410 -0.214 0.000 2.792 0.021 H60 #22 H62 #21 2.348 0.044 0.175 -0.130 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: OXALYLHYDROXAMIC ACID 981051411 New Structure Name/Conformational Index: DUXTIZ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=ON N1 #2 NC=O O1 #3 -O- O2 #4 O=CN H1 #5 HNCO H2 #6 HO C1B #7 C=ON N1B #8 NC=O O2B #9 O=CN O1B #10 -O- H1B #11 HNCO H2B #12 HO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 N1 #2 10 O1 #3 6 O2 #4 7 H1 #5 28 H2 #6 21 C1B #7 3 N1B #8 10 O2B #9 7 O1B #10 6 H1B #11 28 H2B #12 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N1 #2 0.000 O1 #3 0.000 O2 #4 0.000 H1 #5 0.000 H2 #6 0.000 C1B #7 0.000 N1B #8 0.000 O2B #9 0.000 O1B #10 0.000 H1B #11 0.000 H2B #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.630 N1 #2 -0.395 O1 #3 -0.435 O2 #4 -0.570 H1 #5 0.370 H2 #6 0.400 C1B #7 0.630 N1B #8 -0.395 O2B #9 -0.570 O1B #10 -0.435 H1B #11 0.370 H2B #12 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 97.25526 Bond Stretching 0.66880 Angle Bending 5.16461 Out-of-Plane Bending -0.38309 Stretch-Bend 0.20498 Bond Torsion Rotatable Bonds 0.66409 Ring Bonds 0.00000 Total Torsion 0.66409 Nonbonded vdW Repulsion 13.74058 vdW Attraction -6.86812 Net vdW 6.87246 Electrostatic 84.06341 RMS gradient = 6.01E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #2 3 10 0 1.369 1.369 0.000 0.000 5.829 C1 #1 O2 #4 3 7 0 1.224 1.222 0.002 0.005 12.950 C1 #1 C1B #7 3 3 1 1.533 1.489 0.044 0.564 4.418 N1 #2 O1 #3 10 6 0 1.410 1.410 0.000 0.000 5.982 N1 #2 H1 #5 10 28 0 1.018 1.015 0.003 0.003 6.663 O1 #3 H2 #6 6 21 0 0.981 0.972 0.009 0.044 7.794 C1B #7 N1B #8 3 10 0 1.369 1.369 0.000 0.000 5.829 C1B #7 O2B #9 3 7 0 1.224 1.222 0.002 0.005 12.950 N1B #8 O1B #10 10 6 0 1.410 1.410 0.000 0.000 5.982 N1B #8 H1B #11 10 28 0 1.018 1.015 0.003 0.003 6.663 O1B #10 H2B #12 6 21 0 0.981 0.972 0.009 0.045 7.794 TOTAL BOND STRAIN ENERGY = 0.6688 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 O2 10 3 7 0 125.191 127.152 -1.961 0.077 0.907 N1 C1 #1 C1B 10 3 3 1 113.727 110.421 3.306 0.264 1.129 O2 C1 #1 C1B 7 3 3 1 121.078 117.024 4.054 0.322 0.919 C1 N1 #2 O1 3 10 6 0 117.757 110.133 7.624 1.158 0.960 C1 N1 #2 H1 3 10 28 0 122.390 120.277 2.113 0.055 0.575 O1 N1 #2 H1 6 10 28 0 118.353 113.214 5.139 0.463 0.829 N1 O1 #3 H2 10 6 21 0 103.191 99.688 3.503 0.242 0.923 C1 C1B #7 N1B 3 3 10 1 113.727 110.421 3.306 0.264 1.129 C1 C1B #7 O2B 3 3 7 1 121.077 117.024 4.053 0.322 0.919 N1B C1B #7 O2B 10 3 7 0 125.192 127.152 -1.960 0.077 0.907 C1B N1B #8 O1B 3 10 6 0 117.756 110.133 7.623 1.158 0.960 C1B N1B #8 H1B 3 10 28 0 122.392 120.277 2.115 0.056 0.575 O1B N1B #8 H1B 6 10 28 0 118.357 113.214 5.143 0.463 0.829 N1B O1B #10 H2B 10 6 21 0 103.194 99.688 3.506 0.243 0.923 TOTAL ANGLE STRAIN ENERGY = 5.1646 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 O2 10 3 7 0 125.191 -1.961 0.000 0.000 0.353 O2 C1 #1 N1 7 3 10 0 125.191 -1.961 0.002 -0.009 0.771 N1 C1 #1 C1B 10 3 3 1 113.727 3.306 0.000 0.001 0.300 C1B C1 #1 N1 3 3 10 1 113.727 3.306 0.044 0.110 0.300 O2 C1 #1 C1B 7 3 3 1 121.078 4.054 0.002 0.021 0.866 C1B C1 #1 O2 3 3 7 1 121.078 4.054 0.044 -0.042 -0.093 C1 N1 #2 O1 3 10 6 0 117.757 7.624 0.000 0.002 0.497 O1 N1 #2 C1 6 10 3 0 117.757 7.624 0.000 0.002 0.513 C1 N1 #2 H1 3 10 28 0 122.390 2.113 0.000 0.000 0.137 H1 N1 #2 C1 28 10 3 0 122.390 2.113 0.003 0.001 0.066 O1 N1 #2 H1 6 10 28 0 118.353 5.139 0.000 0.001 0.300 H1 N1 #2 O1 28 10 6 0 118.353 5.139 0.003 0.003 0.100 N1 O1 #3 H2 10 6 21 0 103.191 3.503 0.000 0.001 0.419 H2 O1 #3 N1 21 6 10 0 103.191 3.503 0.009 0.012 0.158 C1 C1B #7 N1B 3 3 10 1 113.727 3.306 0.044 0.110 0.300 N1B C1B #7 C1 10 3 3 1 113.727 3.306 0.000 0.001 0.300 C1 C1B #7 O2B 3 3 7 1 121.077 4.053 0.044 -0.042 -0.093 O2B C1B #7 C1 7 3 3 1 121.077 4.053 0.002 0.020 0.866 N1B C1B #7 O2B 10 3 7 0 125.192 -1.960 0.000 -0.001 0.353 O2B C1B #7 N1B 7 3 10 0 125.192 -1.960 0.002 -0.009 0.771 C1B N1B #8 O1B 3 10 6 0 117.756 7.623 0.000 0.003 0.497 O1B N1B #8 C1B 6 10 3 0 117.756 7.623 0.000 0.001 0.513 C1B N1B #8 H1B 3 10 28 0 122.392 2.115 0.000 0.000 0.137 H1B N1B #8 C1B 28 10 3 0 122.392 2.115 0.003 0.001 0.066 O1B N1B #8 H1B 6 10 28 0 118.357 5.143 0.000 0.001 0.300 H1B N1B #8 O1B 28 10 6 0 118.357 5.143 0.003 0.003 0.100 N1B O1B #10 H2B 10 6 21 0 103.194 3.506 0.000 0.001 0.419 H2B O1B #10 N1B 21 6 10 0 103.194 3.506 0.009 0.013 0.158 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2050 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 O2 C1B #7 10 3 7 3 0.670 0.001 0.130 N1 C1 C1B O2 #4 10 3 3 7 -0.598 0.001 0.130 O2 C1 C1B N1 #2 7 3 3 10 0.639 0.001 0.130 C1 N1 O1 H1 #5 3 10 6 28 -11.965 -0.063 -0.020 C1 N1 H1 O1 #3 3 10 28 6 12.548 -0.069 -0.020 O1 N1 H1 C1 #1 6 10 28 3 -12.032 -0.063 -0.020 C1 C1B N1B O2B #9 3 3 10 7 -0.607 0.001 0.130 C1 C1B O2B N1B #8 3 3 7 10 0.648 0.001 0.130 N1B C1B O2B C1 #1 10 3 7 3 -0.679 0.001 0.130 C1B N1B O1B H1B #11 3 10 6 28 11.951 -0.063 -0.020 C1B N1B H1B O1B #10 3 10 28 6 -12.534 -0.069 -0.020 O1B N1B H1B C1B #7 6 10 28 3 12.019 -0.063 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3831 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #2 O1 #3 H2 3 10 6 21 0 -1.525 -0.632 0.529 0.000 -1.163 C1 C1B #7 N1B #8 O1B 3 3 10 6 2 173.949 0.067 0.000 6.000 0.000 C1 C1B #7 N1B #8 H1B 3 3 10 28 2 8.144 0.120 0.000 6.000 0.000 N1 C1 #1 C1B #7 N1B 10 3 3 10 1 -179.995 0.000 0.000 0.600 0.000 N1 C1 #1 C1B #7 O2B 10 3 3 7 1 -0.703 0.000 0.000 0.600 0.000 O1 N1 #2 C1 #1 O2 6 10 3 7 0 5.325 0.736 1.107 8.631 -0.452 O1 N1 #2 C1 #1 C1B 6 10 3 3 2 -173.943 0.067 0.000 6.000 0.000 O2 C1 #1 N1 #2 H1 7 3 10 28 0 171.114 0.103 1.435 4.975 -0.454 O2 C1 #1 C1B #7 N1B 7 3 3 10 1 0.703 0.000 0.000 0.600 0.000 O2 C1 #1 C1B #7 O2B 7 3 3 7 1 179.995 0.000 -0.260 1.084 0.193 H1 N1 #2 C1 #1 C1B 28 10 3 3 2 -8.155 0.121 0.000 6.000 0.000 H1 N1 #2 O1 #3 H2 28 10 6 21 0 -167.900 -0.062 1.200 0.500 -1.000 C1B N1B #8 O1B #10 H2B 3 10 6 21 0 1.509 -0.632 0.529 0.000 -1.163 O2B C1B #7 N1B #8 O1B 7 3 10 6 0 -5.309 0.735 1.107 8.631 -0.452 O2B C1B #7 N1B #8 H1B 7 3 10 28 0 -171.114 0.103 1.435 4.975 -0.454 H1B N1B #8 O1B #10 H2B 28 10 6 21 0 167.899 -0.062 1.200 0.500 -1.000 TOTAL TORSION STRAIN ENERGY = 0.6641 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 91.600 6.872 13.741 -6.868 84.063 0.664 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #4 O1 #3 2.745 0.704 1.477 -0.773 22.122 3.526 0.076 H2 #6 C1 #1 2.286 1.288 1.986 -0.698 26.863 3.299 0.033 H2 #6 O2 #4 2.184 -0.002 0.077 -0.079 -33.895 2.443 0.019 C1B #7 O1 #3 3.741 -0.067 0.082 -0.148 -18.025 3.799 0.067 C1B #7 H1 #5 2.594 0.259 0.571 -0.312 21.960 3.299 0.033 N1B #8 N1 #2 3.637 -0.055 0.168 -0.224 10.513 3.890 0.072 N1B #8 O2 #4 2.724 1.461 2.505 -1.045 20.191 3.717 0.070 O2B #9 N1 #2 2.724 1.461 2.506 -1.045 20.191 3.717 0.070 O2B #9 O2 #4 3.496 -0.076 0.075 -0.152 22.820 3.493 0.076 O2B #9 H1 #5 2.401 -0.019 0.024 -0.043 -28.577 2.443 0.019 O1B #10 C1 #1 3.741 -0.067 0.082 -0.148 -18.025 3.799 0.067 O1B #10 O2B #9 2.745 0.704 1.477 -0.773 22.122 3.526 0.076 H1B #11 C1 #1 2.594 0.259 0.571 -0.312 21.959 3.299 0.033 H1B #11 O2 #4 2.401 -0.019 0.024 -0.043 -28.576 2.443 0.019 H2B #12 C1B #7 2.286 1.288 1.986 -0.698 26.863 3.299 0.033 H2B #12 O2B #9 2.184 -0.002 0.077 -0.079 -33.896 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (2S*)-3-ACETYL-5-((R*)-METHYLSULFINYL)-2-PHENYL-2,3-DIHYDRO 981051411 New Structure Name/Conformational Index: DUXWUO RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C2 #2 CR N3 #3 NC=O N4 #4 N=C C5 #5 C=N C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C=ON C13 #13 CR O14 #14 O=CN S15 #15 S=O O16 #16 O=S C17 #17 CR H2 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H131 #24 HC H132 #25 HC H133 #26 HC H171 #27 HC H172 #28 HC H173 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C2 #2 1 N3 #3 10 N4 #4 9 C5 #5 3 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 3 C13 #13 1 O14 #14 7 S15 #15 17 O16 #16 7 C17 #17 1 H2 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H131 #24 5 H132 #25 5 H133 #26 5 H171 #27 5 H172 #28 5 H173 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 O14 #14 0.000 S15 #15 0.000 O16 #16 0.000 C17 #17 0.000 H2 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H131 #24 0.000 H132 #25 0.000 H133 #26 0.000 H171 #27 0.000 H172 #28 0.000 H173 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 C2 #2 0.674 N3 #3 -0.298 N4 #4 -0.512 C5 #5 0.687 C6 #6 -0.143 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.569 C13 #13 0.061 O14 #14 -0.570 S15 #15 0.211 O16 #16 -0.500 C17 #17 0.194 H2 #18 0.000 H7 #19 0.150 H8 #20 0.150 H9 #21 0.150 H10 #22 0.150 H11 #23 0.150 H131 #24 0.000 H132 #25 0.000 H133 #26 0.000 H171 #27 0.000 H172 #28 0.000 H173 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 54.56842 Bond Stretching 2.82306 Angle Bending 7.86686 Out-of-Plane Bending 0.01418 Stretch-Bend -0.44339 Bond Torsion Rotatable Bonds 2.74848 Ring Bonds 1.33737 Total Torsion 4.08584 Nonbonded vdW Repulsion 50.34735 vdW Attraction -29.37142 Net vdW 20.97594 Electrostatic 19.24594 RMS gradient = 2.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #2 15 1 0 1.822 1.805 0.017 0.055 2.893 S1 #1 C5 #5 15 3 0 1.737 1.748 -0.011 0.029 3.536 C2 #2 N3 #3 1 10 0 1.461 1.436 0.025 0.201 4.664 C2 #2 C6 #6 1 37 0 1.518 1.486 0.032 0.351 4.957 C2 #2 H2 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 N3 #3 N4 #4 10 9 0 1.383 1.347 0.036 0.396 4.480 N3 #3 C12 #12 10 3 0 1.385 1.369 0.016 0.103 5.829 N4 #4 C5 #5 9 3 0 1.296 1.290 0.006 0.025 10.077 C5 #5 S15 #15 3 17 0 1.791 1.808 -0.017 0.064 2.888 C6 #6 C7 #7 37 37 0 1.405 1.374 0.031 0.366 5.573 C6 #6 C11 #11 37 37 0 1.407 1.374 0.033 0.404 5.573 C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.192 5.573 C7 #7 H7 #19 37 5 0 1.088 1.084 0.004 0.007 5.306 C8 #8 C9 #9 37 37 0 1.393 1.374 0.019 0.136 5.573 C8 #8 H8 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #9 C10 #10 37 37 0 1.393 1.374 0.019 0.134 5.573 C9 #9 H9 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #10 C11 #11 37 37 0 1.396 1.374 0.022 0.189 5.573 C10 #10 H10 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #11 H11 #23 37 5 0 1.088 1.084 0.004 0.006 5.306 C12 #12 C13 #13 3 1 0 1.508 1.492 0.016 0.071 4.190 C12 #12 O14 #14 3 7 0 1.230 1.222 0.008 0.065 12.950 C13 #13 H131 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C13 #13 H132 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #13 H133 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 S15 #15 O16 #16 17 7 0 1.502 1.500 0.002 0.003 8.770 S15 #15 C17 #17 17 1 0 1.806 1.813 -0.007 0.011 2.841 C17 #17 H171 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C17 #17 H172 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C17 #17 H173 #29 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.8231 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 1 15 3 0 88.922 97.326 -8.404 2.172 1.325 S1 C2 #2 N3 15 1 10 0 104.766 110.502 -5.736 0.871 1.161 S1 C2 #2 C6 15 1 37 0 111.043 110.959 0.084 0.000 1.051 S1 C2 #2 H2 15 1 5 0 108.958 109.609 -0.651 0.005 0.576 N3 C2 #2 C6 10 1 37 0 113.408 110.423 2.985 0.212 1.107 N3 C2 #2 H2 10 1 5 0 107.826 107.646 0.180 0.001 0.740 C6 C2 #2 H2 37 1 5 0 110.585 109.491 1.094 0.016 0.627 C2 N3 #3 N4 1 10 9 0 117.041 117.005 0.036 0.000 1.132 C2 N3 #3 C12 1 10 3 0 121.029 119.600 1.429 0.036 0.821 N4 N3 #3 C12 9 10 3 0 121.540 116.443 5.097 0.645 1.174 N3 N4 #4 C5 10 9 3 0 109.984 109.548 0.436 0.006 1.365 S1 C5 #5 N4 15 3 9 0 118.544 119.679 -1.135 0.030 1.036 S1 C5 #5 S15 15 3 17 0 116.568 110.607 5.961 0.889 1.191 N4 C5 #5 S15 9 3 17 0 124.824 117.902 6.922 1.035 1.035 C2 C6 #6 C7 1 37 37 0 119.616 120.419 -0.803 0.011 0.803 C2 C6 #6 C11 1 37 37 0 122.028 120.419 1.609 0.045 0.803 C7 C6 #6 C11 37 37 37 0 118.349 119.977 -1.628 0.039 0.669 C6 C7 #7 C8 37 37 37 0 120.766 119.977 0.789 0.009 0.669 C6 C7 #7 H7 37 37 5 0 120.503 120.571 -0.068 0.000 0.563 C8 C7 #7 H7 37 37 5 0 118.730 120.571 -1.841 0.042 0.563 C7 C8 #8 C9 37 37 37 0 120.105 119.977 0.128 0.000 0.669 C7 C8 #8 H8 37 37 5 0 119.958 120.571 -0.613 0.005 0.563 C9 C8 #8 H8 37 37 5 0 119.938 120.571 -0.633 0.005 0.563 C8 C9 #9 C10 37 37 37 0 119.937 119.977 -0.040 0.000 0.669 C8 C9 #9 H9 37 37 5 0 120.027 120.571 -0.544 0.004 0.563 C10 C9 #9 H9 37 37 5 0 120.037 120.571 -0.534 0.004 0.563 C9 C10 #10 C11 37 37 37 0 120.093 119.977 0.116 0.000 0.669 C9 C10 #10 H10 37 37 5 0 119.940 120.571 -0.631 0.005 0.563 C11 C10 #10 H10 37 37 5 0 119.966 120.571 -0.605 0.005 0.563 C6 C11 #11 C10 37 37 37 0 120.750 119.977 0.773 0.009 0.669 C6 C11 #11 H11 37 37 5 0 120.651 120.571 0.080 0.000 0.563 C10 C11 #11 H11 37 37 5 0 118.599 120.571 -1.972 0.049 0.563 N3 C12 #12 C13 10 3 1 0 115.550 112.735 2.815 0.168 0.984 N3 C12 #12 O14 10 3 7 0 123.147 127.152 -4.005 0.328 0.907 C13 C12 #12 O14 1 3 7 0 121.293 124.410 -3.117 0.204 0.938 C12 C13 #13 H131 3 1 5 0 109.955 108.385 1.570 0.035 0.650 C12 C13 #13 H132 3 1 5 0 110.340 108.385 1.955 0.054 0.650 C12 C13 #13 H133 3 1 5 0 109.362 108.385 0.977 0.014 0.650 H131 C13 #13 H132 5 1 5 0 110.265 108.836 1.429 0.023 0.516 H131 C13 #13 H133 5 1 5 0 108.722 108.836 -0.114 0.000 0.516 H132 C13 #13 H133 5 1 5 0 108.155 108.836 -0.681 0.005 0.516 C5 S15 #15 O16 3 17 7 0 106.285 103.431 2.854 0.265 1.513 C5 S15 #15 C17 3 17 1 0 96.729 92.852 3.877 0.458 1.430 O16 S15 #15 C17 7 17 1 0 107.510 107.104 0.406 0.005 1.408 S15 C17 #17 H171 17 1 5 0 108.354 107.944 0.410 0.002 0.634 S15 C17 #17 H172 17 1 5 0 109.910 107.944 1.966 0.053 0.634 S15 C17 #17 H173 17 1 5 0 110.296 107.944 2.352 0.076 0.634 H171 C17 #17 H172 5 1 5 0 108.819 108.836 -0.017 0.000 0.516 H171 C17 #17 H173 5 1 5 0 108.971 108.836 0.135 0.000 0.516 H172 C17 #17 H173 5 1 5 0 110.442 108.836 1.606 0.029 0.516 TOTAL ANGLE STRAIN ENERGY = 7.8669 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 1 15 3 0 88.922 -8.404 0.017 -0.105 0.300 C5 S1 #1 C2 3 15 1 0 88.922 -8.404 -0.011 0.067 0.300 S1 C2 #2 N3 15 1 10 0 104.766 -5.736 0.017 -0.119 0.500 N3 C2 #2 S1 10 1 15 0 104.766 -5.736 0.025 -0.109 0.300 S1 C2 #2 C6 15 1 37 0 111.043 0.084 0.017 0.002 0.500 C6 C2 #2 S1 37 1 15 0 111.043 0.084 0.032 0.002 0.300 S1 C2 #2 H2 15 1 5 0 108.958 -0.651 0.017 -0.007 0.255 H2 C2 #2 S1 5 1 15 0 108.958 -0.651 0.003 0.000 0.018 N3 C2 #2 C6 10 1 37 0 113.408 2.985 0.025 0.056 0.300 C6 C2 #2 N3 37 1 10 0 113.408 2.985 0.032 0.073 0.300 N3 C2 #2 H2 10 1 5 0 107.826 0.180 0.025 0.003 0.261 H2 C2 #2 N3 5 1 10 0 107.826 0.180 0.003 0.000 0.043 C6 C2 #2 H2 37 1 5 0 110.585 1.094 0.032 0.026 0.287 H2 C2 #2 C6 5 1 37 0 110.585 1.094 0.003 0.001 0.074 C2 N3 #3 N4 1 10 9 0 117.041 0.036 0.025 0.001 0.300 N4 N3 #3 C2 9 10 1 0 117.041 0.036 0.036 0.001 0.300 C2 N3 #3 C12 1 10 3 0 121.029 1.429 0.025 -0.002 -0.021 C12 N3 #3 C2 3 10 1 0 121.029 1.429 0.016 0.019 0.340 N4 N3 #3 C12 9 10 3 0 121.540 5.097 0.036 0.140 0.300 C12 N3 #3 N4 3 10 9 0 121.540 5.097 0.016 0.061 0.300 N3 N4 #4 C5 10 9 3 0 109.984 0.436 0.036 0.012 0.300 C5 N4 #4 N3 3 9 10 0 109.984 0.436 0.006 0.002 0.300 S1 C5 #5 N4 15 3 9 0 118.544 -1.135 -0.011 0.015 0.500 N4 C5 #5 S1 9 3 15 0 118.544 -1.135 0.006 -0.005 0.300 S1 C5 #5 S15 15 3 17 0 116.568 5.961 -0.011 -0.080 0.500 S15 C5 #5 S1 17 3 15 0 116.568 5.961 -0.017 -0.129 0.500 N4 C5 #5 S15 9 3 17 0 124.824 6.922 0.006 0.031 0.300 S15 C5 #5 N4 17 3 9 0 124.824 6.922 -0.017 -0.149 0.500 C2 C6 #6 C7 1 37 37 0 119.616 -0.803 0.032 -0.032 0.485 C7 C6 #6 C2 37 37 1 0 119.616 -0.803 0.031 -0.020 0.311 C2 C6 #6 C11 1 37 37 0 122.028 1.609 0.032 0.064 0.485 C11 C6 #6 C2 37 37 1 0 122.028 1.609 0.033 0.041 0.311 C7 C6 #6 C11 37 37 37 0 118.349 -1.628 0.031 0.052 -0.411 C11 C6 #6 C7 37 37 37 0 118.349 -1.628 0.033 0.055 -0.411 C6 C7 #7 C8 37 37 37 0 120.766 0.789 0.031 -0.025 -0.411 C8 C7 #7 C6 37 37 37 0 120.766 0.789 0.022 -0.018 -0.411 C6 C7 #7 H7 37 37 5 0 120.503 -0.068 0.031 -0.001 0.250 H7 C7 #7 C6 5 37 37 0 120.503 -0.068 0.004 0.000 0.279 C8 C7 #7 H7 37 37 5 0 118.730 -1.841 0.022 -0.026 0.250 H7 C7 #7 C8 5 37 37 0 118.730 -1.841 0.004 -0.006 0.279 C7 C8 #8 C9 37 37 37 0 120.105 0.128 0.022 -0.003 -0.411 C9 C8 #8 C7 37 37 37 0 120.105 0.128 0.019 -0.002 -0.411 C7 C8 #8 H8 37 37 5 0 119.958 -0.613 0.022 -0.009 0.250 H8 C8 #8 C7 5 37 37 0 119.958 -0.613 0.003 -0.001 0.279 C9 C8 #8 H8 37 37 5 0 119.938 -0.633 0.019 -0.007 0.250 H8 C8 #8 C9 5 37 37 0 119.938 -0.633 0.003 -0.001 0.279 C8 C9 #9 C10 37 37 37 0 119.937 -0.040 0.019 0.001 -0.411 C10 C9 #9 C8 37 37 37 0 119.937 -0.040 0.019 0.001 -0.411 C8 C9 #9 H9 37 37 5 0 120.027 -0.544 0.019 -0.006 0.250 H9 C9 #9 C8 5 37 37 0 120.027 -0.544 0.003 -0.001 0.279 C10 C9 #9 H9 37 37 5 0 120.037 -0.534 0.019 -0.006 0.250 H9 C9 #9 C10 5 37 37 0 120.037 -0.534 0.003 -0.001 0.279 C9 C10 #10 C11 37 37 37 0 120.093 0.116 0.019 -0.002 -0.411 C11 C10 #10 C9 37 37 37 0 120.093 0.116 0.022 -0.003 -0.411 C9 C10 #10 H10 37 37 5 0 119.940 -0.631 0.019 -0.007 0.250 H10 C10 #10 C9 5 37 37 0 119.940 -0.631 0.003 -0.001 0.279 C11 C10 #10 H10 37 37 5 0 119.966 -0.605 0.022 -0.008 0.250 H10 C10 #10 C11 5 37 37 0 119.966 -0.605 0.003 -0.001 0.279 C6 C11 #11 C10 37 37 37 0 120.750 0.773 0.033 -0.026 -0.411 C10 C11 #11 C6 37 37 37 0 120.750 0.773 0.022 -0.018 -0.411 C6 C11 #11 H11 37 37 5 0 120.651 0.080 0.033 0.002 0.250 H11 C11 #11 C6 5 37 37 0 120.651 0.080 0.004 0.000 0.279 C10 C11 #11 H11 37 37 5 0 118.599 -1.972 0.022 -0.027 0.250 H11 C11 #11 C10 5 37 37 0 118.599 -1.972 0.004 -0.005 0.279 N3 C12 #12 C13 10 3 1 0 115.550 2.815 0.016 0.082 0.732 C13 C12 #12 N3 1 3 10 0 115.550 2.815 0.016 0.025 0.223 N3 C12 #12 O14 10 3 7 0 123.147 -4.005 0.016 -0.057 0.353 O14 C12 #12 N3 7 3 10 0 123.147 -4.005 0.008 -0.065 0.771 C13 C12 #12 O14 1 3 7 0 121.293 -3.117 0.016 -0.019 0.154 O14 C12 #12 C13 7 3 1 0 121.293 -3.117 0.008 -0.057 0.856 C12 C13 #13 H131 3 1 5 0 109.955 1.570 0.016 0.010 0.157 H131 C13 #13 C12 5 1 3 0 109.955 1.570 0.000 0.000 0.115 C12 C13 #13 H132 3 1 5 0 110.340 1.955 0.016 0.012 0.157 H132 C13 #13 C12 5 1 3 0 110.340 1.955 0.001 0.000 0.115 C12 C13 #13 H133 3 1 5 0 109.362 0.977 0.016 0.006 0.157 H133 C13 #13 C12 5 1 3 0 109.362 0.977 0.001 0.000 0.115 H131 C13 #13 H132 5 1 5 0 110.265 1.429 0.000 0.000 0.115 H132 C13 #13 H131 5 1 5 0 110.265 1.429 0.001 0.000 0.115 H131 C13 #13 H133 5 1 5 0 108.722 -0.114 0.000 0.000 0.115 H133 C13 #13 H131 5 1 5 0 108.722 -0.114 0.001 0.000 0.115 H132 C13 #13 H133 5 1 5 0 108.155 -0.681 0.001 0.000 0.115 H133 C13 #13 H132 5 1 5 0 108.155 -0.681 0.001 0.000 0.115 C5 S15 #15 O16 3 17 7 0 106.285 2.854 -0.017 -0.037 0.300 O16 S15 #15 C5 7 17 3 0 106.285 2.854 0.002 0.005 0.300 C5 S15 #15 C17 3 17 1 0 96.729 3.877 -0.017 -0.050 0.300 C17 S15 #15 C5 1 17 3 0 96.729 3.877 -0.007 -0.022 0.300 O16 S15 #15 C17 7 17 1 0 107.510 0.406 0.002 0.001 0.300 C17 S15 #15 O16 1 17 7 0 107.510 0.406 -0.007 -0.002 0.300 S15 C17 #17 H171 17 1 5 0 108.354 0.410 -0.007 -0.003 0.350 H171 C17 #17 S15 5 1 17 0 108.354 0.410 0.000 0.000 0.050 S15 C17 #17 H172 17 1 5 0 109.910 1.966 -0.007 -0.013 0.350 H172 C17 #17 S15 5 1 17 0 109.910 1.966 0.000 0.000 0.050 S15 C17 #17 H173 17 1 5 0 110.296 2.352 -0.007 -0.015 0.350 H173 C17 #17 S15 5 1 17 0 110.296 2.352 0.000 0.000 0.050 H171 C17 #17 H172 5 1 5 0 108.819 -0.017 0.000 0.000 0.115 H172 C17 #17 H171 5 1 5 0 108.819 -0.017 0.000 0.000 0.115 H171 C17 #17 H173 5 1 5 0 108.971 0.135 0.000 0.000 0.115 H173 C17 #17 H171 5 1 5 0 108.971 0.135 0.000 0.000 0.115 H172 C17 #17 H173 5 1 5 0 110.442 1.606 0.000 0.000 0.115 H173 C17 #17 H172 5 1 5 0 110.442 1.606 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4434 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N3 N4 C12 #12 1 10 9 3 -6.046 -0.016 -0.020 C2 N3 C12 N4 #4 1 10 3 9 6.285 -0.017 -0.020 N4 N3 C12 C2 #2 9 10 3 1 -6.319 -0.018 -0.020 S1 C5 N4 S15 #15 15 3 9 17 2.470 0.017 0.130 S1 C5 S15 N4 #4 15 3 17 9 -2.426 0.017 0.130 N4 C5 S15 S1 #1 9 3 17 15 2.643 0.020 0.130 C2 C6 C7 C11 #11 1 37 37 37 -0.815 0.001 0.040 C2 C6 C11 C7 #7 1 37 37 37 0.836 0.001 0.040 C7 C6 C11 C2 #2 37 37 37 1 -0.805 0.001 0.040 C6 C7 C8 H7 #19 37 37 37 5 -0.352 0.000 0.015 C6 C7 H7 C8 #8 37 37 5 37 0.351 0.000 0.015 C8 C7 H7 C6 #6 37 37 5 37 -0.345 0.000 0.015 C7 C8 C9 H8 #20 37 37 37 5 -0.080 0.000 0.015 C7 C8 H8 C9 #9 37 37 5 37 0.080 0.000 0.015 C9 C8 H8 C7 #7 37 37 5 37 -0.080 0.000 0.015 C8 C9 C10 H9 #21 37 37 37 5 0.000 0.000 0.015 C8 C9 H9 C10 #10 37 37 5 37 0.000 0.000 0.015 C10 C9 H9 C8 #8 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 H10 #22 37 37 37 5 0.085 0.000 0.015 C9 C10 H10 C11 #11 37 37 5 37 -0.085 0.000 0.015 C11 C10 H10 C9 #9 37 37 5 37 0.085 0.000 0.015 C6 C11 C10 H11 #23 37 37 37 5 -0.119 0.000 0.015 C6 C11 H11 C10 #10 37 37 5 37 0.118 0.000 0.015 C10 C11 H11 C6 #6 37 37 5 37 -0.116 0.000 0.015 N3 C12 C13 O14 #14 10 3 1 7 -0.988 0.003 0.129 N3 C12 O14 C13 #13 10 3 7 1 1.065 0.003 0.129 C13 C12 O14 N3 #3 1 3 7 10 -1.044 0.003 0.129 C5 S15 O16 C17 #17 3 17 7 1 68.476 0.000 0.000 C5 S15 C17 O16 #16 3 17 1 7 -64.045 0.000 0.000 O16 S15 C17 C5 #5 7 17 1 3 69.444 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0142 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 N3 #3 N4 15 1 10 9 5 -8.240 0.000 0.000 0.000 0.000 S1 C2 #2 N3 #3 C12 15 1 10 3 0 164.700 0.152 0.000 0.000 1.000 S1 C2 #2 C6 #6 C7 15 1 37 37 0 -106.776 0.177 0.000 0.000 0.200 S1 C2 #2 C6 #6 C11 15 1 37 37 0 72.263 0.020 0.000 0.000 0.200 S1 C5 #5 N4 #4 N3 15 3 9 10 0 2.781 0.038 0.000 16.000 0.000 S1 C5 #5 S15 #15 O16 15 3 17 7 0 -52.807 0.903 0.000 1.423 0.000 S1 C5 #5 S15 #15 C17 15 3 17 1 0 -163.299 0.118 0.000 1.423 0.000 C2 S1 #1 C5 #5 N4 1 15 3 9 5 -6.527 0.018 0.000 1.423 0.000 C2 S1 #1 C5 #5 S15 1 15 3 17 0 176.234 0.006 0.000 1.423 0.000 C2 N3 #3 N4 #4 C5 1 10 9 3 5 4.066 0.030 0.000 6.000 0.000 C2 N3 #3 C12 #12 C13 1 10 3 1 0 179.726 0.000 0.647 6.159 0.507 C2 N3 #3 C12 #12 O14 1 10 3 7 0 -1.454 -0.462 -0.319 6.294 -0.147 C2 C6 #6 C7 #7 C8 1 37 37 37 0 179.366 0.001 0.000 7.000 0.000 C2 C6 #6 C7 #7 H7 1 37 37 5 0 -1.042 0.002 0.000 7.000 0.000 C2 C6 #6 C11 #11 C10 1 37 37 37 0 -179.277 0.001 0.000 7.000 0.000 C2 C6 #6 C11 #11 H11 1 37 37 5 0 0.585 0.001 0.000 7.000 0.000 N3 C2 #2 S1 #1 C5 10 1 15 3 5 7.503 0.323 0.000 0.000 0.336 N3 C2 #2 C6 #6 C7 10 1 37 37 0 135.571 0.169 0.000 0.000 0.200 N3 C2 #2 C6 #6 C11 10 1 37 37 0 -45.390 0.028 0.000 0.000 0.200 N3 N4 #4 C5 #5 S15 10 9 3 17 0 179.771 0.000 0.000 16.000 0.000 N3 C12 #12 C13 #13 H131 10 3 1 5 0 67.635 0.312 -0.412 0.693 0.087 N3 C12 #12 C13 #13 H132 10 3 1 5 0 -54.207 0.131 -0.412 0.693 0.087 N3 C12 #12 C13 #13 H133 10 3 1 5 0 -173.055 0.011 -0.412 0.693 0.087 N4 N3 #3 C2 #2 C6 9 10 1 37 0 113.007 0.290 0.000 0.000 0.300 N4 N3 #3 C2 #2 H2 9 10 1 5 0 -124.196 0.296 0.000 0.000 0.300 N4 N3 #3 C12 #12 C13 9 10 3 1 0 -7.654 0.106 0.000 6.000 0.000 N4 N3 #3 C12 #12 O14 9 10 3 7 0 171.166 0.142 0.000 6.000 0.000 N4 C5 #5 S15 #15 O16 9 3 17 7 0 130.149 0.831 0.000 1.423 0.000 N4 C5 #5 S15 #15 C17 9 3 17 1 0 19.656 0.161 0.000 1.423 0.000 C5 S1 #1 C2 #2 C6 3 15 1 37 0 -115.290 0.394 0.000 0.000 0.400 C5 S1 #1 C2 #2 H2 3 15 1 5 0 122.672 0.398 0.000 0.000 0.400 C5 N4 #4 N3 #3 C12 3 9 10 3 0 -168.836 0.225 0.000 6.000 0.000 C5 S15 #15 C17 #17 H171 3 17 1 5 0 174.910 0.006 0.000 0.000 0.350 C5 S15 #15 C17 #17 H172 3 17 1 5 0 -66.297 0.009 0.000 0.000 0.350 C5 S15 #15 C17 #17 H173 3 17 1 5 0 55.708 0.004 0.000 0.000 0.350 C6 C2 #2 N3 #3 C12 37 1 10 3 0 -74.052 0.129 0.000 0.000 1.000 C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.196 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.711 0.000 0.000 7.000 0.000 C6 C11 #11 C10 #10 C9 37 37 37 37 0 0.065 0.000 0.000 7.000 0.000 C6 C11 #11 C10 #10 H10 37 37 37 5 0 179.967 0.000 0.000 7.000 0.000 C7 C6 #6 C2 #2 H2 37 37 1 5 0 14.311 0.313 0.000 -0.420 0.391 C7 C6 #6 C11 #11 C10 37 37 37 37 0 -0.226 0.000 0.000 7.000 0.000 C7 C6 #6 C11 #11 H11 37 37 37 5 0 179.636 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.028 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 H9 37 37 37 5 0 -179.987 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 C11 37 37 37 37 0 0.292 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 C11 37 37 37 37 0 0.037 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 H10 37 37 37 5 0 -179.865 0.000 0.000 7.000 0.000 C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.795 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 H11 37 37 37 5 0 -179.800 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 H8 37 37 37 5 0 -179.879 0.000 0.000 7.000 0.000 C11 C6 #6 C2 #2 H2 37 37 1 5 0 -166.651 0.023 0.000 -0.420 0.391 C11 C6 #6 C7 #7 H7 37 37 37 5 0 179.884 0.000 0.000 7.000 0.000 C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.948 0.000 0.000 7.000 0.000 C12 N3 #3 C2 #2 H2 3 10 1 5 0 48.744 -0.969 -2.099 1.363 0.021 O14 C12 #12 C13 #13 H131 7 3 1 5 0 -111.209 -0.721 0.659 -1.407 0.308 O14 C12 #12 C13 #13 H132 7 3 1 5 0 126.950 -0.469 0.659 -1.407 0.308 O14 C12 #12 C13 #13 H133 7 3 1 5 0 8.102 0.922 0.659 -1.407 0.308 O16 S15 #15 C17 #17 H171 7 17 1 5 0 65.441 0.004 0.000 0.000 0.212 O16 S15 #15 C17 #17 H172 7 17 1 5 0 -175.766 0.003 0.000 0.000 0.212 O16 S15 #15 C17 #17 H173 7 17 1 5 0 -53.761 0.006 0.000 0.000 0.212 H7 C7 #7 C8 #8 H8 5 37 37 5 0 0.112 0.000 0.000 7.000 0.000 H8 C8 #8 C9 #9 H9 5 37 37 5 0 0.105 0.000 0.000 7.000 0.000 H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.150 0.000 0.000 7.000 0.000 H10 C10 #10 C11 #11 H11 5 37 37 5 0 0.102 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.0858 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 42.970 20.976 50.347 -29.371 19.246 2.748 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 N4 #4 3.472 0.056 0.397 -0.342 5.195 4.015 0.066 C6 #6 C5 #5 3.546 0.052 0.394 -0.341 -6.827 4.095 0.067 C7 #7 S1 #1 3.715 0.100 0.779 -0.678 3.681 4.286 0.134 C7 #7 N3 #3 3.665 -0.023 0.240 -0.263 2.998 4.055 0.068 C8 #8 S1 #1 4.879 -0.089 0.025 -0.114 3.749 4.286 0.134 C8 #8 C2 #2 3.819 -0.052 0.151 -0.203 -6.504 4.075 0.067 C9 #9 C2 #2 4.332 -0.059 0.030 -0.089 -7.657 4.075 0.067 C9 #9 C6 #6 2.814 3.707 5.481 -1.774 1.872 4.193 0.068 C10 #10 S1 #1 4.648 -0.110 0.047 -0.157 3.934 4.286 0.134 C10 #10 C2 #2 3.840 -0.055 0.141 -0.196 -6.469 4.075 0.067 C10 #10 N3 #3 4.356 -0.058 0.027 -0.085 3.370 4.055 0.068 C10 #10 C7 #7 2.788 4.053 5.933 -1.880 1.974 4.193 0.068 C11 #11 S1 #1 3.405 0.893 2.082 -1.190 4.011 4.286 0.134 C11 #11 N3 #3 3.011 1.202 2.134 -0.932 3.638 4.055 0.068 C11 #11 N4 #4 3.658 -0.031 0.213 -0.244 6.878 4.015 0.066 C11 #11 C5 #5 3.772 -0.041 0.188 -0.229 -8.954 4.095 0.067 C11 #11 C8 #8 2.788 4.058 5.940 -1.882 1.975 4.193 0.068 C12 #12 S1 #1 3.938 -0.103 0.290 -0.393 -13.183 4.198 0.129 C12 #12 C5 #5 3.493 0.025 0.345 -0.319 27.477 3.984 0.068 C12 #12 C6 #6 3.187 0.619 1.298 -0.680 -6.281 4.095 0.067 C12 #12 C7 #7 4.097 -0.067 0.067 -0.133 -6.835 4.095 0.067 C12 #12 C11 #11 3.691 -0.019 0.244 -0.263 -7.576 4.095 0.067 C13 #13 S1 #1 4.988 -0.068 0.013 -0.080 -1.492 4.180 0.128 C13 #13 C2 #2 3.821 -0.066 0.099 -0.165 2.644 3.938 0.068 C13 #13 N4 #4 2.770 1.896 3.094 -1.198 -2.758 3.867 0.069 C13 #13 C5 #5 4.052 -0.066 0.051 -0.117 3.393 3.961 0.068 C13 #13 C6 #6 4.530 -0.050 0.017 -0.066 -0.635 4.075 0.067 O14 #14 S1 #1 4.535 -0.080 0.025 -0.105 15.317 4.040 0.113 O14 #14 C2 #2 2.820 0.990 1.829 -0.839 -33.322 3.747 0.067 O14 #14 N4 #4 3.548 -0.069 0.105 -0.174 20.202 3.655 0.072 O14 #14 C6 #6 3.248 0.179 0.590 -0.411 8.237 3.916 0.061 O14 #14 C7 #7 3.745 -0.056 0.107 -0.163 7.482 3.916 0.061 O14 #14 C11 #11 3.971 -0.060 0.051 -0.111 7.061 3.916 0.061 S15 #15 C2 #2 4.240 -0.126 0.088 -0.214 8.232 4.111 0.131 S15 #15 N3 #3 3.933 -0.125 0.221 -0.346 -3.924 4.092 0.133 O16 #16 S1 #1 3.274 0.531 1.412 -0.882 13.898 4.040 0.113 O16 #16 N4 #4 3.729 -0.070 0.055 -0.126 16.873 3.655 0.072 C17 #17 S1 #1 4.324 -0.122 0.083 -0.205 -4.088 4.180 0.128 C17 #17 N3 #3 4.239 -0.058 0.025 -0.083 -4.466 3.914 0.070 C17 #17 N4 #4 2.877 1.200 2.140 -0.941 -8.431 3.867 0.069 H2 #18 N4 #4 3.152 -0.010 0.111 -0.121 0.000 3.489 0.031 H2 #18 C5 #5 3.262 -0.006 0.105 -0.111 0.000 3.633 0.027 H2 #18 C7 #7 2.620 0.999 1.534 -0.534 0.000 3.793 0.025 H2 #18 C8 #8 4.011 -0.022 0.012 -0.034 0.000 3.793 0.025 H2 #18 C11 #11 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025 H2 #18 C12 #12 2.677 0.536 0.932 -0.396 0.000 3.633 0.027 H2 #18 O14 #14 2.656 0.173 0.458 -0.285 0.000 3.280 0.036 H7 #19 S1 #1 3.894 -0.044 0.050 -0.094 -4.685 3.929 0.044 H7 #19 C2 #2 2.735 0.366 0.699 -0.332 9.036 3.599 0.028 H7 #19 C9 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H7 #19 C10 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H7 #19 C11 #11 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H7 #19 H2 #18 2.378 0.126 0.309 -0.183 0.000 2.970 0.022 H8 #20 C6 #6 3.418 -0.007 0.090 -0.097 -1.546 3.793 0.025 H8 #20 C10 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H8 #20 C11 #11 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H8 #20 H7 #19 2.462 0.064 0.210 -0.146 2.230 2.970 0.022 H9 #21 C6 #6 3.901 -0.024 0.017 -0.041 -1.809 3.793 0.025 H9 #21 C7 #7 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H9 #21 C11 #11 3.401 -0.005 0.095 -0.100 -1.624 3.793 0.025 H9 #21 H8 #20 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H10 #22 C6 #6 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025 H10 #22 C7 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H10 #22 C8 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H10 #22 H9 #21 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H11 #23 S1 #1 3.347 0.065 0.318 -0.253 -5.441 3.929 0.044 H11 #23 C2 #2 2.789 0.277 0.570 -0.293 8.864 3.599 0.028 H11 #23 N3 #3 2.807 0.228 0.508 -0.279 -5.198 3.563 0.030 H11 #23 N4 #4 3.070 0.009 0.152 -0.143 -8.174 3.489 0.031 H11 #23 C5 #5 3.228 0.001 0.119 -0.119 10.440 3.633 0.027 H11 #23 C7 #7 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H11 #23 C8 #8 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H11 #23 C9 #9 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H11 #23 C12 #12 3.596 -0.027 0.031 -0.059 7.774 3.633 0.027 H11 #23 H10 #22 2.460 0.065 0.212 -0.147 2.233 2.970 0.022 H131 #24 N3 #3 2.789 0.252 0.543 -0.291 0.000 3.563 0.030 H131 #24 N4 #4 2.776 0.204 0.479 -0.275 0.000 3.489 0.031 H131 #24 O14 #14 3.048 -0.026 0.091 -0.117 0.000 3.280 0.036 H132 #25 N3 #3 2.700 0.404 0.762 -0.358 0.000 3.563 0.030 H132 #25 N4 #4 2.698 0.317 0.647 -0.330 0.000 3.489 0.031 H132 #25 O14 #14 3.137 -0.033 0.064 -0.097 0.000 3.280 0.036 H133 #26 N3 #3 3.358 -0.025 0.063 -0.088 0.000 3.563 0.030 H133 #26 O14 #14 2.514 0.420 0.825 -0.406 0.000 3.280 0.036 H171 #27 C5 #5 3.672 -0.027 0.024 -0.051 0.000 3.633 0.027 H171 #27 O16 #16 2.943 -0.007 0.140 -0.147 0.000 3.280 0.036 H172 #28 N4 #4 2.729 0.267 0.574 -0.307 0.000 3.489 0.031 H172 #28 C5 #5 2.907 0.163 0.396 -0.233 0.000 3.633 0.027 H172 #28 O16 #16 3.600 -0.028 0.011 -0.039 0.000 3.280 0.036 H173 #29 S1 #1 4.371 -0.033 0.011 -0.044 0.000 3.929 0.044 H173 #29 N4 #4 2.806 0.168 0.424 -0.256 0.000 3.489 0.031 H173 #29 C5 #5 2.810 0.280 0.570 -0.291 0.000 3.633 0.027 H173 #29 O16 #16 2.884 0.011 0.178 -0.167 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (1R*,2S*)-3-ACETYL-5-((S*)-METHYLSULFINYL)-2-PHENYL-2,3-DIH 981051411 New Structure Name/Conformational Index: DUXXAV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O C2 #2 CR N3 #3 NC=O N4 #4 N=C C5 #5 C=N C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 C=ON C13 #13 CR O14 #14 O=CN S15 #15 S=O O16 #16 O=S C17 #17 CR O18 #18 O=S H2 #19 HC H11 #20 HC H10 #21 HC H9 #22 HC H8 #23 HC H7 #24 HC H131 #25 HC H132 #26 HC H133 #27 HC H171 #28 HC H172 #29 HC H173 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 C2 #2 1 N3 #3 10 N4 #4 9 C5 #5 3 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 3 C13 #13 1 O14 #14 7 S15 #15 17 O16 #16 7 C17 #17 1 O18 #18 7 H2 #19 5 H11 #20 5 H10 #21 5 H9 #22 5 H8 #23 5 H7 #24 5 H131 #25 5 H132 #26 5 H133 #27 5 H171 #28 5 H172 #29 5 H173 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 O14 #14 0.000 S15 #15 0.000 O16 #16 0.000 C17 #17 0.000 O18 #18 0.000 H2 #19 0.000 H11 #20 0.000 H10 #21 0.000 H9 #22 0.000 H8 #23 0.000 H7 #24 0.000 H131 #25 0.000 H132 #26 0.000 H133 #27 0.000 H171 #28 0.000 H172 #29 0.000 H173 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.211 C2 #2 0.637 N3 #3 -0.298 N4 #4 -0.512 C5 #5 0.642 C6 #6 -0.143 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 0.569 C13 #13 0.061 O14 #14 -0.570 S15 #15 0.211 O16 #16 -0.500 C17 #17 0.194 O18 #18 -0.500 H2 #19 0.000 H11 #20 0.150 H10 #21 0.150 H9 #22 0.150 H8 #23 0.150 H7 #24 0.150 H131 #25 0.000 H132 #26 0.000 H133 #27 0.000 H171 #28 0.000 H172 #29 0.000 H173 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 76.64428 Bond Stretching 2.52130 Angle Bending 3.46481 Out-of-Plane Bending 0.00881 Stretch-Bend 0.26296 Bond Torsion Rotatable Bonds 4.06578 Ring Bonds 4.36176 Total Torsion 8.42754 Nonbonded vdW Repulsion 50.02350 vdW Attraction -30.70554 Net vdW 19.31797 Electrostatic 42.64089 RMS gradient = 2.71E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #2 17 1 0 1.822 1.813 0.009 0.015 2.841 S1 #1 C5 #5 17 3 0 1.809 1.808 0.001 0.000 2.888 S1 #1 O18 #18 17 7 0 1.506 1.500 0.006 0.022 8.770 C2 #2 N3 #3 1 10 0 1.457 1.436 0.021 0.145 4.664 C2 #2 C6 #6 1 37 0 1.519 1.486 0.033 0.355 4.957 C2 #2 H2 #19 1 5 0 1.096 1.093 0.003 0.004 4.766 N3 #3 N4 #4 10 9 0 1.375 1.347 0.028 0.231 4.480 N3 #3 C12 #12 10 3 0 1.386 1.369 0.017 0.118 5.829 N4 #4 C5 #5 9 3 0 1.298 1.290 0.008 0.049 10.077 C5 #5 S15 #15 3 17 0 1.810 1.808 0.002 0.001 2.888 C6 #6 C7 #7 37 37 0 1.406 1.374 0.032 0.377 5.573 C6 #6 C11 #11 37 37 0 1.406 1.374 0.032 0.391 5.573 C7 #7 C8 #8 37 37 0 1.396 1.374 0.022 0.185 5.573 C7 #7 H7 #24 37 5 0 1.089 1.084 0.005 0.010 5.306 C8 #8 C9 #9 37 37 0 1.392 1.374 0.018 0.131 5.573 C8 #8 H8 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #9 C10 #10 37 37 0 1.393 1.374 0.019 0.133 5.573 C9 #9 H9 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #10 C11 #11 37 37 0 1.396 1.374 0.022 0.190 5.573 C10 #10 H10 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #11 H11 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C12 #12 C13 #13 3 1 0 1.508 1.492 0.016 0.071 4.190 C12 #12 O14 #14 3 7 0 1.230 1.222 0.008 0.065 12.950 C13 #13 H131 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C13 #13 H132 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C13 #13 H133 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 S15 #15 O16 #16 17 7 0 1.502 1.500 0.002 0.003 8.770 S15 #15 C17 #17 17 1 0 1.808 1.813 -0.005 0.005 2.841 C17 #17 H171 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C17 #17 H172 #29 1 5 0 1.092 1.093 -0.001 0.001 4.766 C17 #17 H173 #30 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.5213 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 1 17 3 0 88.022 92.852 -4.830 0.756 1.430 C2 S1 #1 O18 1 17 7 0 108.353 107.104 1.249 0.048 1.408 C5 S1 #1 O18 3 17 7 0 104.267 103.431 0.836 0.023 1.513 S1 C2 #2 N3 17 1 10 0 104.736 105.509 -0.773 0.017 1.269 S1 C2 #2 C6 17 1 37 0 110.099 110.049 0.050 0.000 1.065 S1 C2 #2 H2 17 1 5 0 108.607 107.944 0.663 0.006 0.634 N3 C2 #2 C6 10 1 37 0 114.042 110.423 3.619 0.310 1.107 N3 C2 #2 H2 10 1 5 0 108.497 107.646 0.851 0.012 0.740 C6 C2 #2 H2 37 1 5 0 110.590 109.491 1.099 0.016 0.627 C2 N3 #3 N4 1 10 9 0 118.237 117.005 1.232 0.037 1.132 C2 N3 #3 C12 1 10 3 0 120.329 119.600 0.729 0.010 0.821 N4 N3 #3 C12 9 10 3 0 121.411 116.443 4.968 0.613 1.174 N3 N4 #4 C5 10 9 3 0 110.276 109.548 0.728 0.016 1.365 S1 C5 #5 N4 17 3 9 0 116.622 117.902 -1.280 0.038 1.035 S1 C5 #5 S15 17 3 17 0 125.310 123.528 1.782 0.065 0.939 N4 C5 #5 S15 9 3 17 0 118.067 117.902 0.165 0.001 1.035 C2 C6 #6 C7 1 37 37 0 119.260 120.419 -1.159 0.024 0.803 C2 C6 #6 C11 1 37 37 0 122.323 120.419 1.904 0.063 0.803 C7 C6 #6 C11 37 37 37 0 118.386 119.977 -1.591 0.038 0.669 C6 C7 #7 C8 37 37 37 0 120.769 119.977 0.792 0.009 0.669 C6 C7 #7 H7 37 37 5 0 120.579 120.571 0.008 0.000 0.563 C8 C7 #7 H7 37 37 5 0 118.652 120.571 -1.919 0.046 0.563 C7 C8 #8 C9 37 37 37 0 120.083 119.977 0.106 0.000 0.669 C7 C8 #8 H8 37 37 5 0 119.984 120.571 -0.587 0.004 0.563 C9 C8 #8 H8 37 37 5 0 119.933 120.571 -0.638 0.005 0.563 C8 C9 #9 C10 37 37 37 0 119.944 119.977 -0.033 0.000 0.669 C8 C9 #9 H9 37 37 5 0 120.012 120.571 -0.559 0.004 0.563 C10 C9 #9 H9 37 37 5 0 120.045 120.571 -0.526 0.003 0.563 C9 C10 #10 C11 37 37 37 0 120.136 119.977 0.159 0.000 0.669 C9 C10 #10 H10 37 37 5 0 119.856 120.571 -0.715 0.006 0.563 C11 C10 #10 H10 37 37 5 0 120.008 120.571 -0.563 0.004 0.563 C6 C11 #11 C10 37 37 37 0 120.682 119.977 0.705 0.007 0.669 C6 C11 #11 H11 37 37 5 0 121.034 120.571 0.463 0.003 0.563 C10 C11 #11 H11 37 37 5 0 118.283 120.571 -2.288 0.066 0.563 N3 C12 #12 C13 10 3 1 0 115.706 112.735 2.971 0.187 0.984 N3 C12 #12 O14 10 3 7 0 122.926 127.152 -4.226 0.366 0.907 C13 C12 #12 O14 1 3 7 0 121.363 124.410 -3.047 0.195 0.938 C12 C13 #13 H131 3 1 5 0 110.210 108.385 1.825 0.047 0.650 C12 C13 #13 H132 3 1 5 0 110.058 108.385 1.673 0.039 0.650 C12 C13 #13 H133 3 1 5 0 109.368 108.385 0.983 0.014 0.650 H131 C13 #13 H132 5 1 5 0 110.307 108.836 1.471 0.024 0.516 H131 C13 #13 H133 5 1 5 0 108.298 108.836 -0.538 0.003 0.516 H132 C13 #13 H133 5 1 5 0 108.555 108.836 -0.281 0.001 0.516 C5 S15 #15 O16 3 17 7 0 105.121 103.431 1.690 0.094 1.513 C5 S15 #15 C17 3 17 1 0 94.539 92.852 1.687 0.088 1.430 O16 S15 #15 C17 7 17 1 0 107.471 107.104 0.367 0.004 1.408 S15 C17 #17 H171 17 1 5 0 108.299 107.944 0.355 0.002 0.634 S15 C17 #17 H172 17 1 5 0 110.422 107.944 2.478 0.084 0.634 S15 C17 #17 H173 17 1 5 0 109.747 107.944 1.803 0.045 0.634 H171 C17 #17 H172 5 1 5 0 108.909 108.836 0.073 0.000 0.516 H171 C17 #17 H173 5 1 5 0 109.127 108.836 0.291 0.001 0.516 H172 C17 #17 H173 5 1 5 0 110.295 108.836 1.459 0.024 0.516 TOTAL ANGLE STRAIN ENERGY = 3.4648 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 1 17 3 0 88.022 -4.830 0.009 -0.032 0.300 C5 S1 #1 C2 3 17 1 0 88.022 -4.830 0.001 -0.002 0.300 C2 S1 #1 O18 1 17 7 0 108.353 1.249 0.009 0.008 0.300 O18 S1 #1 C2 7 17 1 0 108.353 1.249 0.006 0.006 0.300 C5 S1 #1 O18 3 17 7 0 104.267 0.836 0.001 0.000 0.300 O18 S1 #1 C5 7 17 3 0 104.267 0.836 0.006 0.004 0.300 S1 C2 #2 N3 17 1 10 0 104.736 -0.773 0.009 -0.009 0.500 N3 C2 #2 S1 10 1 17 0 104.736 -0.773 0.021 -0.012 0.300 S1 C2 #2 C6 17 1 37 0 110.099 0.050 0.009 0.001 0.500 C6 C2 #2 S1 37 1 17 0 110.099 0.050 0.033 0.001 0.300 S1 C2 #2 H2 17 1 5 0 108.607 0.663 0.009 0.005 0.350 H2 C2 #2 S1 5 1 17 0 108.607 0.663 0.003 0.000 0.050 N3 C2 #2 C6 10 1 37 0 114.042 3.619 0.021 0.058 0.300 C6 C2 #2 N3 37 1 10 0 114.042 3.619 0.033 0.089 0.300 N3 C2 #2 H2 10 1 5 0 108.497 0.851 0.021 0.012 0.261 H2 C2 #2 N3 5 1 10 0 108.497 0.851 0.003 0.000 0.043 C6 C2 #2 H2 37 1 5 0 110.590 1.099 0.033 0.026 0.287 H2 C2 #2 C6 5 1 37 0 110.590 1.099 0.003 0.001 0.074 C2 N3 #3 N4 1 10 9 0 118.237 1.232 0.021 0.020 0.300 N4 N3 #3 C2 9 10 1 0 118.237 1.232 0.028 0.026 0.300 C2 N3 #3 C12 1 10 3 0 120.329 0.729 0.021 -0.001 -0.021 C12 N3 #3 C2 3 10 1 0 120.329 0.729 0.017 0.011 0.340 N4 N3 #3 C12 9 10 3 0 121.411 4.968 0.028 0.103 0.300 C12 N3 #3 N4 3 10 9 0 121.411 4.968 0.017 0.064 0.300 N3 N4 #4 C5 10 9 3 0 110.276 0.728 0.028 0.015 0.300 C5 N4 #4 N3 3 9 10 0 110.276 0.728 0.008 0.005 0.300 S1 C5 #5 N4 17 3 9 0 116.622 -1.280 0.001 -0.001 0.500 N4 C5 #5 S1 9 3 17 0 116.622 -1.280 0.008 -0.008 0.300 S1 C5 #5 S15 17 3 17 0 125.310 1.782 0.001 0.001 0.500 S15 C5 #5 S1 17 3 17 0 125.310 1.782 0.002 0.004 0.500 N4 C5 #5 S15 9 3 17 0 118.067 0.165 0.008 0.001 0.300 S15 C5 #5 N4 17 3 9 0 118.067 0.165 0.002 0.000 0.500 C2 C6 #6 C7 1 37 37 0 119.260 -1.159 0.033 -0.046 0.485 C7 C6 #6 C2 37 37 1 0 119.260 -1.159 0.032 -0.029 0.311 C2 C6 #6 C11 1 37 37 0 122.323 1.904 0.033 0.076 0.485 C11 C6 #6 C2 37 37 1 0 122.323 1.904 0.032 0.048 0.311 C7 C6 #6 C11 37 37 37 0 118.386 -1.591 0.032 0.052 -0.411 C11 C6 #6 C7 37 37 37 0 118.386 -1.591 0.032 0.053 -0.411 C6 C7 #7 C8 37 37 37 0 120.769 0.792 0.032 -0.026 -0.411 C8 C7 #7 C6 37 37 37 0 120.769 0.792 0.022 -0.018 -0.411 C6 C7 #7 H7 37 37 5 0 120.579 0.008 0.032 0.000 0.250 H7 C7 #7 C6 5 37 37 0 120.579 0.008 0.005 0.000 0.279 C8 C7 #7 H7 37 37 5 0 118.652 -1.919 0.022 -0.026 0.250 H7 C7 #7 C8 5 37 37 0 118.652 -1.919 0.005 -0.007 0.279 C7 C8 #8 C9 37 37 37 0 120.083 0.106 0.022 -0.002 -0.411 C9 C8 #8 C7 37 37 37 0 120.083 0.106 0.018 -0.002 -0.411 C7 C8 #8 H8 37 37 5 0 119.984 -0.587 0.022 -0.008 0.250 H8 C8 #8 C7 5 37 37 0 119.984 -0.587 0.003 -0.001 0.279 C9 C8 #8 H8 37 37 5 0 119.933 -0.638 0.018 -0.007 0.250 H8 C8 #8 C9 5 37 37 0 119.933 -0.638 0.003 -0.002 0.279 C8 C9 #9 C10 37 37 37 0 119.944 -0.033 0.018 0.001 -0.411 C10 C9 #9 C8 37 37 37 0 119.944 -0.033 0.019 0.001 -0.411 C8 C9 #9 H9 37 37 5 0 120.012 -0.559 0.018 -0.006 0.250 H9 C9 #9 C8 5 37 37 0 120.012 -0.559 0.003 -0.001 0.279 C10 C9 #9 H9 37 37 5 0 120.045 -0.526 0.019 -0.006 0.250 H9 C9 #9 C10 5 37 37 0 120.045 -0.526 0.003 -0.001 0.279 C9 C10 #10 C11 37 37 37 0 120.136 0.159 0.019 -0.003 -0.411 C11 C10 #10 C9 37 37 37 0 120.136 0.159 0.022 -0.004 -0.411 C9 C10 #10 H10 37 37 5 0 119.856 -0.715 0.019 -0.008 0.250 H10 C10 #10 C9 5 37 37 0 119.856 -0.715 0.003 -0.002 0.279 C11 C10 #10 H10 37 37 5 0 120.008 -0.563 0.022 -0.008 0.250 H10 C10 #10 C11 5 37 37 0 120.008 -0.563 0.003 -0.001 0.279 C6 C11 #11 C10 37 37 37 0 120.682 0.705 0.032 -0.023 -0.411 C10 C11 #11 C6 37 37 37 0 120.682 0.705 0.022 -0.016 -0.411 C6 C11 #11 H11 37 37 5 0 121.034 0.463 0.032 0.009 0.250 H11 C11 #11 C6 5 37 37 0 121.034 0.463 0.004 0.001 0.279 C10 C11 #11 H11 37 37 5 0 118.283 -2.288 0.022 -0.032 0.250 H11 C11 #11 C10 5 37 37 0 118.283 -2.288 0.004 -0.007 0.279 N3 C12 #12 C13 10 3 1 0 115.706 2.971 0.017 0.093 0.732 C13 C12 #12 N3 1 3 10 0 115.706 2.971 0.016 0.026 0.223 N3 C12 #12 O14 10 3 7 0 122.926 -4.226 0.017 -0.064 0.353 O14 C12 #12 N3 7 3 10 0 122.926 -4.226 0.008 -0.069 0.771 C13 C12 #12 O14 1 3 7 0 121.363 -3.047 0.016 -0.018 0.154 O14 C12 #12 C13 7 3 1 0 121.363 -3.047 0.008 -0.055 0.856 C12 C13 #13 H131 3 1 5 0 110.210 1.825 0.016 0.011 0.157 H131 C13 #13 C12 5 1 3 0 110.210 1.825 0.000 0.000 0.115 C12 C13 #13 H132 3 1 5 0 110.058 1.673 0.016 0.010 0.157 H132 C13 #13 C12 5 1 3 0 110.058 1.673 0.000 0.000 0.115 C12 C13 #13 H133 3 1 5 0 109.368 0.983 0.016 0.006 0.157 H133 C13 #13 C12 5 1 3 0 109.368 0.983 0.001 0.000 0.115 H131 C13 #13 H132 5 1 5 0 110.307 1.471 0.000 0.000 0.115 H132 C13 #13 H131 5 1 5 0 110.307 1.471 0.000 0.000 0.115 H131 C13 #13 H133 5 1 5 0 108.298 -0.538 0.000 0.000 0.115 H133 C13 #13 H131 5 1 5 0 108.298 -0.538 0.001 0.000 0.115 H132 C13 #13 H133 5 1 5 0 108.555 -0.281 0.000 0.000 0.115 H133 C13 #13 H132 5 1 5 0 108.555 -0.281 0.001 0.000 0.115 C5 S15 #15 O16 3 17 7 0 105.121 1.690 0.002 0.002 0.300 O16 S15 #15 C5 7 17 3 0 105.121 1.690 0.002 0.003 0.300 C5 S15 #15 C17 3 17 1 0 94.539 1.687 0.002 0.002 0.300 C17 S15 #15 C5 1 17 3 0 94.539 1.687 -0.005 -0.006 0.300 O16 S15 #15 C17 7 17 1 0 107.471 0.367 0.002 0.001 0.300 C17 S15 #15 O16 1 17 7 0 107.471 0.367 -0.005 -0.001 0.300 S15 C17 #17 H171 17 1 5 0 108.299 0.355 -0.005 -0.002 0.350 H171 C17 #17 S15 5 1 17 0 108.299 0.355 0.000 0.000 0.050 S15 C17 #17 H172 17 1 5 0 110.422 2.478 -0.005 -0.010 0.350 H172 C17 #17 S15 5 1 17 0 110.422 2.478 -0.001 0.000 0.050 S15 C17 #17 H173 17 1 5 0 109.747 1.803 -0.005 -0.008 0.350 H173 C17 #17 S15 5 1 17 0 109.747 1.803 0.000 0.000 0.050 H171 C17 #17 H172 5 1 5 0 108.909 0.073 0.000 0.000 0.115 H172 C17 #17 H171 5 1 5 0 108.909 0.073 -0.001 0.000 0.115 H171 C17 #17 H173 5 1 5 0 109.127 0.291 0.000 0.000 0.115 H173 C17 #17 H171 5 1 5 0 109.127 0.291 0.000 0.000 0.115 H172 C17 #17 H173 5 1 5 0 110.295 1.459 -0.001 -0.001 0.115 H173 C17 #17 H172 5 1 5 0 110.295 1.459 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2630 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 S1 C5 O18 #18 1 17 3 7 66.838 0.000 0.000 C2 S1 O18 C5 #5 1 17 7 3 -75.488 0.000 0.000 C5 S1 O18 C2 #2 3 17 7 1 71.458 0.000 0.000 C2 N3 N4 C12 #12 1 10 9 3 -1.515 -0.001 -0.020 C2 N3 C12 N4 #4 1 10 3 9 1.547 -0.001 -0.020 N4 N3 C12 C2 #2 9 10 3 1 -1.564 -0.001 -0.020 S1 C5 N4 S15 #15 17 3 9 17 0.229 0.000 0.130 S1 C5 S15 N4 #4 17 3 17 9 -0.251 0.000 0.130 N4 C5 S15 S1 #1 9 3 17 17 0.232 0.000 0.130 C2 C6 C7 C11 #11 1 37 37 37 -1.730 0.003 0.040 C2 C6 C11 C7 #7 1 37 37 37 1.786 0.003 0.040 C7 C6 C11 C2 #2 37 37 37 1 -1.715 0.003 0.040 C6 C7 C8 H7 #24 37 37 37 5 -0.308 0.000 0.015 C6 C7 H7 C8 #8 37 37 5 37 0.307 0.000 0.015 C8 C7 H7 C6 #6 37 37 5 37 -0.301 0.000 0.015 C7 C8 C9 H8 #23 37 37 37 5 -0.138 0.000 0.015 C7 C8 H8 C9 #9 37 37 5 37 0.138 0.000 0.015 C9 C8 H8 C7 #7 37 37 5 37 -0.138 0.000 0.015 C8 C9 C10 H9 #22 37 37 37 5 -0.162 0.000 0.015 C8 C9 H9 C10 #10 37 37 5 37 0.162 0.000 0.015 C10 C9 H9 C8 #8 37 37 5 37 -0.162 0.000 0.015 C9 C10 C11 H10 #21 37 37 37 5 -0.108 0.000 0.015 C9 C10 H10 C11 #11 37 37 5 37 0.108 0.000 0.015 C11 C10 H10 C9 #9 37 37 5 37 -0.108 0.000 0.015 C6 C11 C10 H11 #20 37 37 37 5 0.308 0.000 0.015 C6 C11 H11 C10 #10 37 37 5 37 -0.309 0.000 0.015 C10 C11 H11 C6 #6 37 37 5 37 0.301 0.000 0.015 N3 C12 C13 O14 #14 10 3 1 7 -0.590 0.001 0.129 N3 C12 O14 C13 #13 10 3 7 1 0.633 0.001 0.129 C13 C12 O14 N3 #3 1 3 7 10 -0.622 0.001 0.129 C5 S15 O16 C17 #17 3 17 7 1 -70.022 0.000 0.000 C5 S15 C17 O16 #16 3 17 1 7 65.524 0.000 0.000 O16 S15 C17 C5 #5 7 17 1 3 -72.019 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0088 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 N3 #3 N4 17 1 10 9 5 -15.107 0.000 0.000 0.000 0.000 S1 C2 #2 N3 #3 C12 17 1 10 3 0 163.137 0.183 0.000 0.000 1.000 S1 C2 #2 C6 #6 C7 17 1 37 37 0 -97.762 0.140 0.000 0.000 0.200 S1 C2 #2 C6 #6 C11 17 1 37 37 0 80.191 0.051 0.000 0.000 0.200 S1 C5 #5 N4 #4 N3 17 3 9 10 0 2.271 0.025 0.000 16.000 0.000 S1 C5 #5 S15 #15 O16 17 3 17 7 0 -32.739 0.416 0.000 1.423 0.000 S1 C5 #5 S15 #15 C17 17 3 17 1 0 76.737 1.348 0.000 1.423 0.000 C2 S1 #1 C5 #5 N4 1 17 3 9 5 -9.301 0.037 0.000 1.423 0.000 C2 S1 #1 C5 #5 S15 1 17 3 17 0 170.980 0.035 0.000 1.423 0.000 C2 N3 #3 N4 #4 C5 1 10 9 3 5 8.974 0.146 0.000 6.000 0.000 C2 N3 #3 C12 #12 C13 1 10 3 1 0 178.892 0.003 0.647 6.159 0.507 C2 N3 #3 C12 #12 O14 1 10 3 7 0 -1.810 -0.459 -0.319 6.294 -0.147 C2 C6 #6 C7 #7 C8 1 37 37 37 0 178.421 0.005 0.000 7.000 0.000 C2 C6 #6 C7 #7 H7 1 37 37 5 0 -1.936 0.008 0.000 7.000 0.000 C2 C6 #6 C11 #11 C10 1 37 37 37 0 -178.338 0.006 0.000 7.000 0.000 C2 C6 #6 C11 #11 H11 1 37 37 5 0 2.021 0.009 0.000 7.000 0.000 N3 C2 #2 S1 #1 C5 10 1 17 3 5 12.261 0.000 0.000 0.000 0.000 N3 C2 #2 S1 #1 O18 10 1 17 7 0 -92.119 0.194 0.000 0.000 0.350 N3 C2 #2 C6 #6 C7 10 1 37 37 0 144.861 0.127 0.000 0.000 0.200 N3 C2 #2 C6 #6 C11 10 1 37 37 0 -37.186 0.063 0.000 0.000 0.200 N3 N4 #4 C5 #5 S15 10 9 3 17 0 -177.988 0.020 0.000 16.000 0.000 N3 C12 #12 C13 #13 H131 10 3 1 5 0 -58.187 0.186 -0.412 0.693 0.087 N3 C12 #12 C13 #13 H132 10 3 1 5 0 63.692 0.260 -0.412 0.693 0.087 N3 C12 #12 C13 #13 H133 10 3 1 5 0 -177.137 0.002 -0.412 0.693 0.087 N4 N3 #3 C2 #2 C6 9 10 1 37 0 105.319 0.258 0.000 0.000 0.300 N4 N3 #3 C2 #2 H2 9 10 1 5 0 -130.950 0.276 0.000 0.000 0.300 N4 N3 #3 C12 #12 C13 9 10 3 1 0 -2.920 0.016 0.000 6.000 0.000 N4 N3 #3 C12 #12 O14 9 10 3 7 0 176.377 0.024 0.000 6.000 0.000 N4 C5 #5 S1 #1 O18 9 3 17 7 0 99.139 1.387 0.000 1.423 0.000 N4 C5 #5 S15 #15 O16 9 3 17 7 0 147.545 0.410 0.000 1.423 0.000 N4 C5 #5 S15 #15 C17 9 3 17 1 0 -102.978 1.351 0.000 1.423 0.000 C5 S1 #1 C2 #2 C6 3 17 1 37 0 -110.752 0.330 0.000 0.000 0.350 C5 S1 #1 C2 #2 H2 3 17 1 5 0 128.027 0.335 0.000 0.000 0.350 C5 N4 #4 N3 #3 C12 3 9 10 3 0 -169.250 0.209 0.000 6.000 0.000 C5 S15 #15 C17 #17 H171 3 17 1 5 0 177.188 0.002 0.000 0.000 0.350 C5 S15 #15 C17 #17 H172 3 17 1 5 0 -63.647 0.003 0.000 0.000 0.350 C5 S15 #15 C17 #17 H173 3 17 1 5 0 58.149 0.001 0.000 0.000 0.350 C6 C2 #2 S1 #1 O18 37 1 17 7 0 144.869 0.221 0.000 0.000 0.350 C6 C2 #2 N3 #3 C12 37 1 10 3 0 -76.437 0.174 0.000 0.000 1.000 C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.229 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H8 37 37 37 5 0 179.612 0.000 0.000 7.000 0.000 C6 C11 #11 C10 #10 C9 37 37 37 37 0 0.191 0.000 0.000 7.000 0.000 C6 C11 #11 C10 #10 H10 37 37 37 5 0 -179.685 0.000 0.000 7.000 0.000 C7 C6 #6 C2 #2 H2 37 37 1 5 0 22.267 0.212 0.000 -0.420 0.391 C7 C6 #6 C11 #11 C10 37 37 37 37 0 -0.368 0.000 0.000 7.000 0.000 C7 C6 #6 C11 #11 H11 37 37 37 5 0 179.991 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.042 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 H9 37 37 37 5 0 179.855 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 C11 37 37 37 37 0 0.387 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 C11 37 37 37 37 0 -0.023 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 H10 37 37 37 5 0 179.852 0.000 0.000 7.000 0.000 C9 C8 #8 C7 #7 H7 37 37 37 5 0 -179.878 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 H11 37 37 37 5 0 179.841 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 H8 37 37 37 5 0 -179.799 0.000 0.000 7.000 0.000 C11 C6 #6 C2 #2 H2 37 37 1 5 0 -159.780 0.050 0.000 -0.420 0.391 C11 C6 #6 C7 #7 H7 37 37 37 5 0 -179.970 0.000 0.000 7.000 0.000 C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.836 0.000 0.000 7.000 0.000 C12 N3 #3 C2 #2 H2 3 10 1 5 0 47.295 -1.023 -2.099 1.363 0.021 O14 C12 #12 C13 #13 H131 7 3 1 5 0 122.504 -0.542 0.659 -1.407 0.308 O14 C12 #12 C13 #13 H132 7 3 1 5 0 -115.618 -0.653 0.659 -1.407 0.308 O14 C12 #12 C13 #13 H133 7 3 1 5 0 3.554 0.958 0.659 -1.407 0.308 S15 C5 #5 S1 #1 O18 17 3 17 7 0 -80.580 1.385 0.000 1.423 0.000 O16 S15 #15 C17 #17 H171 7 17 1 5 0 -75.396 0.033 0.000 0.000 0.212 O16 S15 #15 C17 #17 H172 7 17 1 5 0 43.770 0.036 0.000 0.000 0.212 O16 S15 #15 C17 #17 H173 7 17 1 5 0 165.566 0.029 0.000 0.000 0.212 O18 S1 #1 C2 #2 H2 7 17 1 5 0 23.647 0.141 0.000 0.000 0.212 H11 C11 #11 C10 #10 H10 5 37 37 5 0 -0.034 0.000 0.000 7.000 0.000 H10 C10 #10 C9 #9 H9 5 37 37 5 0 0.039 0.000 0.000 7.000 0.000 H9 C9 #9 C8 #8 H8 5 37 37 5 0 0.014 0.000 0.000 7.000 0.000 H8 C8 #8 C7 #7 H7 5 37 37 5 0 -0.038 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.4275 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 66.025 19.318 50.024 -30.706 42.641 4.066 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 N4 #4 3.422 0.095 0.471 -0.376 5.270 4.015 0.066 C6 #6 C5 #5 3.512 0.078 0.442 -0.364 -6.442 4.095 0.067 C7 #7 S1 #1 3.608 0.182 0.935 -0.753 -2.150 4.225 0.135 C7 #7 N3 #3 3.712 -0.036 0.205 -0.242 2.960 4.055 0.068 C8 #8 S1 #1 4.781 -0.093 0.027 -0.120 -2.170 4.225 0.135 C8 #8 C2 #2 3.816 -0.052 0.152 -0.204 -6.156 4.075 0.067 C9 #9 C2 #2 4.331 -0.059 0.030 -0.089 -7.244 4.075 0.067 C9 #9 C6 #6 2.813 3.717 5.494 -1.777 1.872 4.193 0.068 C10 #10 S1 #1 4.678 -0.102 0.036 -0.138 -2.218 4.225 0.135 C10 #10 C2 #2 3.842 -0.055 0.140 -0.196 -6.116 4.075 0.067 C10 #10 N3 #3 4.342 -0.059 0.028 -0.087 3.381 4.055 0.068 C10 #10 C7 #7 2.787 4.065 5.949 -1.884 1.975 4.193 0.068 C11 #11 S1 #1 3.469 0.491 1.460 -0.969 -2.234 4.225 0.135 C11 #11 N3 #3 2.978 1.383 2.384 -1.001 3.678 4.055 0.068 C11 #11 N4 #4 3.553 0.008 0.302 -0.294 7.078 4.015 0.066 C11 #11 C5 #5 3.724 -0.029 0.219 -0.249 -8.474 4.095 0.067 C11 #11 C8 #8 2.789 4.046 5.924 -1.878 1.974 4.193 0.068 C12 #12 S1 #1 3.929 -0.117 0.249 -0.366 7.497 4.130 0.132 C12 #12 C5 #5 3.493 0.026 0.345 -0.319 25.680 3.984 0.068 C12 #12 C6 #6 3.206 0.565 1.219 -0.654 -6.245 4.095 0.067 C12 #12 C7 #7 4.212 -0.065 0.047 -0.111 -6.651 4.095 0.067 C12 #12 C11 #11 3.634 0.004 0.295 -0.292 -7.694 4.095 0.067 C13 #13 S1 #1 4.991 -0.063 0.010 -0.073 0.846 4.111 0.131 C13 #13 C2 #2 3.814 -0.065 0.102 -0.167 2.505 3.938 0.068 C13 #13 N4 #4 2.763 1.948 3.164 -1.216 -2.765 3.867 0.069 C13 #13 C5 #5 4.045 -0.066 0.052 -0.118 3.176 3.961 0.068 C13 #13 C6 #6 4.540 -0.049 0.016 -0.065 -0.633 4.075 0.067 C13 #13 C11 #11 4.657 -0.044 0.012 -0.055 -0.646 4.075 0.067 O14 #14 S1 #1 4.511 -0.079 0.021 -0.100 -8.735 3.959 0.118 O14 #14 C2 #2 2.800 1.086 1.964 -0.877 -31.734 3.747 0.067 O14 #14 N4 #4 3.541 -0.069 0.107 -0.176 20.239 3.655 0.072 O14 #14 C6 #6 3.275 0.147 0.536 -0.389 8.169 3.916 0.061 O14 #14 C7 #7 3.904 -0.061 0.063 -0.124 7.180 3.916 0.061 O14 #14 C11 #11 3.915 -0.061 0.061 -0.122 7.161 3.916 0.061 S15 #15 C2 #2 4.313 -0.121 0.071 -0.192 7.655 4.111 0.131 S15 #15 N3 #3 3.902 -0.120 0.244 -0.364 -3.955 4.092 0.133 S15 #15 C11 #11 5.094 -0.067 0.012 -0.079 -2.038 4.225 0.135 O16 #16 S1 #1 3.350 0.211 0.911 -0.701 -7.709 3.959 0.118 O16 #16 N4 #4 3.759 -0.069 0.050 -0.119 16.739 3.655 0.072 C17 #17 S1 #1 3.633 0.021 0.608 -0.587 2.755 4.111 0.131 C17 #17 N3 #3 4.529 -0.043 0.010 -0.054 -4.183 3.914 0.070 C17 #17 N4 #4 3.473 -0.015 0.264 -0.279 -7.004 3.867 0.069 O18 #18 N3 #3 3.360 -0.024 0.247 -0.270 10.886 3.717 0.070 O18 #18 N4 #4 3.412 -0.054 0.171 -0.225 18.417 3.655 0.072 O18 #18 C6 #6 3.918 -0.061 0.060 -0.121 4.503 3.916 0.061 O18 #18 S15 #15 3.743 -0.101 0.240 -0.341 -6.911 3.959 0.118 O18 #18 O16 #16 4.013 -0.049 0.012 -0.061 20.434 3.493 0.076 O18 #18 C17 #17 3.386 -0.022 0.235 -0.257 -9.350 3.747 0.067 H2 #19 N4 #4 3.198 -0.017 0.093 -0.110 0.000 3.489 0.031 H2 #19 C5 #5 3.333 -0.015 0.081 -0.096 0.000 3.633 0.027 H2 #19 C7 #7 2.635 0.944 1.460 -0.516 0.000 3.793 0.025 H2 #19 C8 #8 4.021 -0.022 0.012 -0.034 0.000 3.793 0.025 H2 #19 C11 #11 3.436 -0.009 0.084 -0.094 0.000 3.793 0.025 H2 #19 C12 #12 2.665 0.568 0.976 -0.408 0.000 3.633 0.027 H2 #19 O14 #14 2.621 0.219 0.529 -0.310 0.000 3.280 0.036 H2 #19 O18 #18 2.721 0.106 0.350 -0.244 0.000 3.280 0.036 H11 #20 S1 #1 3.500 -0.022 0.151 -0.173 2.953 3.841 0.047 H11 #20 C2 #2 2.802 0.259 0.544 -0.285 8.347 3.599 0.028 H11 #20 N3 #3 2.730 0.345 0.679 -0.334 -5.341 3.563 0.030 H11 #20 N4 #4 2.936 0.064 0.255 -0.191 -8.540 3.489 0.031 H11 #20 C5 #5 3.215 0.004 0.125 -0.122 9.795 3.633 0.027 H11 #20 C7 #7 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H11 #20 C8 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H11 #20 C9 #9 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H11 #20 C12 #12 3.445 -0.024 0.054 -0.078 8.108 3.633 0.027 H10 #21 C6 #6 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025 H10 #21 C7 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H10 #21 C8 #8 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H10 #21 H11 #20 2.456 0.068 0.216 -0.148 2.236 2.970 0.022 H9 #22 C6 #6 3.900 -0.024 0.017 -0.041 -1.810 3.793 0.025 H9 #22 C7 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H9 #22 C11 #11 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H9 #22 H10 #21 2.478 0.055 0.195 -0.140 2.217 2.970 0.022 H8 #23 C6 #6 3.419 -0.007 0.090 -0.097 -1.545 3.793 0.025 H8 #23 C10 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H8 #23 C11 #11 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H8 #23 H9 #22 2.479 0.055 0.195 -0.140 2.216 2.970 0.022 H7 #24 S1 #1 3.736 -0.046 0.067 -0.113 2.770 3.841 0.047 H7 #24 C2 #2 2.730 0.376 0.712 -0.336 8.562 3.599 0.028 H7 #24 C9 #9 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H7 #24 C10 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H7 #24 C11 #11 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H7 #24 H2 #19 2.406 0.102 0.271 -0.169 0.000 2.970 0.022 H7 #24 H8 #23 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H131 #25 N3 #3 2.728 0.349 0.684 -0.335 0.000 3.563 0.030 H131 #25 N4 #4 2.714 0.290 0.608 -0.317 0.000 3.489 0.031 H131 #25 O14 #14 3.114 -0.032 0.070 -0.102 0.000 3.280 0.036 H132 #26 N3 #3 2.765 0.287 0.594 -0.307 0.000 3.563 0.030 H132 #26 N4 #4 2.749 0.238 0.531 -0.293 0.000 3.489 0.031 H132 #26 O14 #14 3.075 -0.029 0.082 -0.110 0.000 3.280 0.036 H133 #27 N3 #3 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030 H133 #27 O14 #14 2.512 0.425 0.832 -0.408 0.000 3.280 0.036 H171 #28 C5 #5 3.652 -0.027 0.026 -0.053 0.000 3.633 0.027 H171 #28 O16 #16 3.025 -0.023 0.100 -0.123 0.000 3.280 0.036 H172 #29 S1 #1 3.231 0.099 0.391 -0.292 0.000 3.841 0.047 H172 #29 C5 #5 2.847 0.230 0.497 -0.267 0.000 3.633 0.027 H172 #29 O16 #16 2.820 0.038 0.232 -0.193 0.000 3.280 0.036 H172 #29 O18 #18 2.694 0.131 0.390 -0.260 0.000 3.280 0.036 H173 #30 S1 #1 3.877 -0.047 0.042 -0.089 0.000 3.841 0.047 H173 #30 N4 #4 3.221 -0.020 0.085 -0.105 0.000 3.489 0.031 H173 #30 C5 #5 2.782 0.322 0.632 -0.309 0.000 3.633 0.027 H173 #30 O16 #16 3.588 -0.029 0.011 -0.040 0.000 3.280 0.036 H173 #30 O18 #18 3.496 -0.032 0.016 -0.048 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,9-DIAMINO-1,3,5,7-TETRAMETHYL-2,4,9-OXADIAZA-ADAMANTANE 981051411 New Structure Name/Conformational Index: DUYNOA RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON SP2-N 9 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 2 PI electrons PI PAIR ON SP2-N 4 SUBRING 3 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR O2 #2 OR C3 #3 CR N4 #4 NR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR N9 #9 NR C10 #10 CR C11 #11 CR C31 #12 CR N41 #13 NR C51 #14 CR C71 #15 CR N91 #16 NR H411 #17 HNR H412 #18 HNR H911 #19 HNR H912 #20 HNR H61 #21 HC H62 #22 HC H81 #23 HC H82 #24 HC H101 #25 HC H102 #26 HC H111 #27 HC H112 #28 HC H113 #29 HC H311 #30 HC H312 #31 HC H313 #32 HC H711 #33 HC H712 #34 HC H713 #35 HC H511 #36 HC H512 #37 HC H513 #38 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 O2 #2 6 C3 #3 1 N4 #4 8 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1 N9 #9 8 C10 #10 1 C11 #11 1 C31 #12 1 N41 #13 8 C51 #14 1 C71 #15 1 N91 #16 8 H411 #17 23 H412 #18 23 H911 #19 23 H912 #20 23 H61 #21 5 H62 #22 5 H81 #23 5 H82 #24 5 H101 #25 5 H102 #26 5 H111 #27 5 H112 #28 5 H113 #29 5 H311 #30 5 H312 #31 5 H313 #32 5 H711 #33 5 H712 #34 5 H713 #35 5 H511 #36 5 H512 #37 5 H513 #38 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 O2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C31 #12 0.000 N41 #13 0.000 C51 #14 0.000 C71 #15 0.000 N91 #16 0.000 H411 #17 0.000 H412 #18 0.000 H911 #19 0.000 H912 #20 0.000 H61 #21 0.000 H62 #22 0.000 H81 #23 0.000 H82 #24 0.000 H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000 H113 #29 0.000 H311 #30 0.000 H312 #31 0.000 H313 #32 0.000 H711 #33 0.000 H712 #34 0.000 H713 #35 0.000 H511 #36 0.000 H512 #37 0.000 H513 #38 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.550 O2 #2 -0.560 C3 #3 0.550 N4 #4 -0.540 C5 #5 0.540 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N9 #9 -0.540 C10 #10 0.000 C11 #11 0.000 C31 #12 0.000 N41 #13 -0.720 C51 #14 0.000 C71 #15 0.000 N91 #16 -0.720 H411 #17 0.360 H412 #18 0.360 H911 #19 0.360 H912 #20 0.360 H61 #21 0.000 H62 #22 0.000 H81 #23 0.000 H82 #24 0.000 H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000 H113 #29 0.000 H311 #30 0.000 H312 #31 0.000 H313 #32 0.000 H711 #33 0.000 H712 #34 0.000 H713 #35 0.000 H511 #36 0.000 H512 #37 0.000 H513 #38 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 66.17567 Bond Stretching 7.43736 Angle Bending 7.98343 Out-of-Plane Bending 0.00000 Stretch-Bend 2.44071 Bond Torsion Rotatable Bonds -9.08889 Ring Bonds -5.53465 Total Torsion -14.62354 Nonbonded vdW Repulsion 100.38770 vdW Attraction -55.65014 Net vdW 44.73756 Electrostatic 18.20015 RMS gradient = 2.62E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 O2 #2 1 6 0 1.432 1.418 0.014 0.065 5.047 C1 #1 C8 #8 1 1 0 1.545 1.508 0.037 0.382 4.258 C1 #1 N9 #9 1 8 0 1.487 1.451 0.036 0.450 5.084 C1 #1 C11 #11 1 1 0 1.540 1.508 0.032 0.303 4.258 O2 #2 C3 #3 6 1 0 1.439 1.418 0.021 0.155 5.047 C3 #3 N4 #4 1 8 0 1.485 1.451 0.034 0.385 5.084 C3 #3 C10 #10 1 1 0 1.547 1.508 0.039 0.436 4.258 C3 #3 C31 #12 1 1 0 1.537 1.508 0.029 0.250 4.258 N4 #4 C5 #5 8 1 0 1.496 1.451 0.045 0.685 5.084 N4 #4 N41 #13 8 8 0 1.469 1.420 0.049 0.520 3.264 C5 #5 C6 #6 1 1 0 1.558 1.508 0.050 0.692 4.258 C5 #5 N9 #9 1 8 0 1.499 1.451 0.048 0.776 5.084 C5 #5 C51 #14 1 1 0 1.548 1.508 0.040 0.446 4.258 C6 #6 C7 #7 1 1 0 1.536 1.508 0.028 0.231 4.258 C6 #6 H61 #21 1 5 0 1.099 1.093 0.006 0.014 4.766 C6 #6 H62 #22 1 5 0 1.099 1.093 0.006 0.013 4.766 C7 #7 C8 #8 1 1 0 1.531 1.508 0.023 0.153 4.258 C7 #7 C10 #10 1 1 0 1.536 1.508 0.028 0.234 4.258 C7 #7 C71 #15 1 1 0 1.528 1.508 0.020 0.115 4.258 C8 #8 H81 #23 1 5 0 1.098 1.093 0.005 0.009 4.766 C8 #8 H82 #24 1 5 0 1.099 1.093 0.006 0.011 4.766 N9 #9 N91 #16 8 8 0 1.488 1.420 0.068 0.958 3.264 C10 #10 H101 #25 1 5 0 1.098 1.093 0.005 0.010 4.766 C10 #10 H102 #26 1 5 0 1.099 1.093 0.006 0.011 4.766 C11 #11 H111 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #11 H112 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #11 H113 #29 1 5 0 1.097 1.093 0.004 0.005 4.766 C31 #12 H311 #30 1 5 0 1.095 1.093 0.002 0.002 4.766 C31 #12 H312 #31 1 5 0 1.097 1.093 0.004 0.005 4.766 C31 #12 H313 #32 1 5 0 1.096 1.093 0.003 0.003 4.766 N41 #13 H411 #17 8 23 0 1.022 1.019 0.003 0.004 6.490 N41 #13 H412 #18 8 23 0 1.027 1.019 0.008 0.032 6.490 C51 #14 H511 #36 1 5 0 1.097 1.093 0.004 0.005 4.766 C51 #14 H512 #37 1 5 0 1.095 1.093 0.002 0.002 4.766 C51 #14 H513 #38 1 5 0 1.097 1.093 0.004 0.005 4.766 C71 #15 H711 #33 1 5 0 1.095 1.093 0.002 0.002 4.766 C71 #15 H712 #34 1 5 0 1.096 1.093 0.003 0.002 4.766 C71 #15 H713 #35 1 5 0 1.096 1.093 0.003 0.002 4.766 N91 #16 H911 #19 8 23 0 1.023 1.019 0.004 0.008 6.490 N91 #16 H912 #20 8 23 0 1.030 1.019 0.011 0.053 6.490 TOTAL BOND STRAIN ENERGY = 7.4374 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O2 C1 #1 C8 6 1 1 0 110.154 108.133 2.021 0.088 0.992 O2 C1 #1 N9 6 1 8 0 110.351 112.223 -1.872 0.104 1.333 O2 C1 #1 C11 6 1 1 0 107.324 108.133 -0.809 0.014 0.992 C8 C1 #1 N9 1 1 8 0 110.181 108.290 1.891 0.060 0.777 C8 C1 #1 C11 1 1 1 0 106.890 109.608 -2.718 0.140 0.851 N9 C1 #1 C11 8 1 1 0 111.847 108.290 3.557 0.210 0.777 C1 O2 #2 C3 1 6 1 0 111.880 106.926 4.954 0.622 1.197 O2 C3 #3 N4 6 1 8 0 112.576 112.223 0.353 0.004 1.333 O2 C3 #3 C10 6 1 1 0 109.337 108.133 1.204 0.031 0.992 O2 C3 #3 C31 6 1 1 0 107.115 108.133 -1.018 0.023 0.992 N4 C3 #3 C10 8 1 1 0 107.695 108.290 -0.595 0.006 0.777 N4 C3 #3 C31 8 1 1 0 112.307 108.290 4.017 0.267 0.777 C10 C3 #3 C31 1 1 1 0 107.685 109.608 -1.923 0.070 0.851 C3 N4 #4 C5 1 8 1 0 109.075 107.018 2.057 0.100 1.090 C3 N4 #4 N41 1 8 8 0 111.897 105.708 6.189 1.082 1.347 C5 N4 #4 N41 1 8 8 0 112.606 105.708 6.898 1.337 1.347 N4 C5 #5 C6 8 1 1 0 106.677 108.290 -1.613 0.045 0.777 N4 C5 #5 N9 8 1 8 0 112.332 110.856 1.476 0.057 1.203 N4 C5 #5 C51 8 1 1 0 112.189 108.290 3.899 0.252 0.777 C6 C5 #5 N9 1 1 8 0 108.604 108.290 0.314 0.002 0.777 C6 C5 #5 C51 1 1 1 0 105.769 109.608 -3.839 0.282 0.851 N9 C5 #5 C51 8 1 1 0 110.900 108.290 2.610 0.114 0.777 C5 C6 #6 C7 1 1 1 0 110.724 109.608 1.116 0.023 0.851 C5 C6 #6 H61 1 1 5 0 110.078 110.549 -0.471 0.003 0.636 C5 C6 #6 H62 1 1 5 0 110.099 110.549 -0.450 0.003 0.636 C7 C6 #6 H61 1 1 5 0 109.733 110.549 -0.816 0.009 0.636 C7 C6 #6 H62 1 1 5 0 109.839 110.549 -0.710 0.007 0.636 H61 C6 #6 H62 5 1 5 0 106.271 108.836 -2.565 0.076 0.516 C6 C7 #7 C8 1 1 1 0 107.340 109.608 -2.268 0.097 0.851 C6 C7 #7 C10 1 1 1 0 108.482 109.608 -1.126 0.024 0.851 C6 C7 #7 C71 1 1 1 0 111.226 109.608 1.618 0.048 0.851 C8 C7 #7 C10 1 1 1 0 107.067 109.608 -2.541 0.123 0.851 C8 C7 #7 C71 1 1 1 0 111.304 109.608 1.696 0.053 0.851 C10 C7 #7 C71 1 1 1 0 111.233 109.608 1.625 0.049 0.851 C1 C8 #8 C7 1 1 1 0 109.339 109.608 -0.269 0.001 0.851 C1 C8 #8 H81 1 1 5 0 110.641 110.549 0.092 0.000 0.636 C1 C8 #8 H82 1 1 5 0 109.939 110.549 -0.610 0.005 0.636 C7 C8 #8 H81 1 1 5 0 110.743 110.549 0.194 0.001 0.636 C7 C8 #8 H82 1 1 5 0 109.074 110.549 -1.475 0.031 0.636 H81 C8 #8 H82 5 1 5 0 107.067 108.836 -1.769 0.036 0.516 C1 N9 #9 C5 1 8 1 0 108.528 107.018 1.510 0.054 1.090 C1 N9 #9 N91 1 8 8 0 110.506 105.708 4.798 0.657 1.347 C5 N9 #9 N91 1 8 8 0 111.679 105.708 5.971 1.009 1.347 C3 C10 #10 C7 1 1 1 0 109.394 109.608 -0.214 0.001 0.851 C3 C10 #10 H101 1 1 5 0 110.677 110.549 0.128 0.000 0.636 C3 C10 #10 H102 1 1 5 0 109.915 110.549 -0.634 0.006 0.636 C7 C10 #10 H101 1 1 5 0 110.584 110.549 0.035 0.000 0.636 C7 C10 #10 H102 1 1 5 0 109.142 110.549 -1.407 0.028 0.636 H101 C10 #10 H102 5 1 5 0 107.093 108.836 -1.743 0.035 0.516 C1 C11 #11 H111 1 1 5 0 111.703 110.549 1.154 0.018 0.636 C1 C11 #11 H112 1 1 5 0 112.235 110.549 1.686 0.039 0.636 C1 C11 #11 H113 1 1 5 0 110.486 110.549 -0.063 0.000 0.636 H111 C11 #11 H112 5 1 5 0 108.741 108.836 -0.095 0.000 0.516 H111 C11 #11 H113 5 1 5 0 108.105 108.836 -0.731 0.006 0.516 H112 C11 #11 H113 5 1 5 0 105.292 108.836 -3.544 0.146 0.516 C3 C31 #12 H311 1 1 5 0 111.856 110.549 1.307 0.024 0.636 C3 C31 #12 H312 1 1 5 0 110.515 110.549 -0.034 0.000 0.636 C3 C31 #12 H313 1 1 5 0 111.730 110.549 1.181 0.019 0.636 H311 C31 #12 H312 5 1 5 0 108.106 108.836 -0.730 0.006 0.516 H311 C31 #12 H313 5 1 5 0 108.811 108.836 -0.025 0.000 0.516 H312 C31 #12 H313 5 1 5 0 105.564 108.836 -3.272 0.124 0.516 N4 N41 #13 H411 8 8 23 0 109.547 108.917 0.630 0.007 0.792 N4 N41 #13 H412 8 8 23 0 108.348 108.917 -0.569 0.006 0.792 H411 N41 #13 H412 23 8 23 0 104.342 105.998 -1.656 0.036 0.595 C5 C51 #14 H511 1 1 5 0 110.933 110.549 0.384 0.002 0.636 C5 C51 #14 H512 1 1 5 0 113.168 110.549 2.619 0.094 0.636 C5 C51 #14 H513 1 1 5 0 110.889 110.549 0.340 0.002 0.636 H511 C51 #14 H512 5 1 5 0 107.205 108.836 -1.631 0.030 0.516 H511 C51 #14 H513 5 1 5 0 107.350 108.836 -1.486 0.025 0.516 H512 C51 #14 H513 5 1 5 0 107.017 108.836 -1.819 0.038 0.516 C7 C71 #15 H711 1 1 5 0 111.106 110.549 0.557 0.004 0.636 C7 C71 #15 H712 1 1 5 0 111.147 110.549 0.598 0.005 0.636 C7 C71 #15 H713 1 1 5 0 111.166 110.549 0.617 0.005 0.636 H711 C71 #15 H712 5 1 5 0 107.767 108.836 -1.069 0.013 0.516 H711 C71 #15 H713 5 1 5 0 107.750 108.836 -1.086 0.013 0.516 H712 C71 #15 H713 5 1 5 0 107.740 108.836 -1.096 0.014 0.516 N9 N91 #16 H911 8 8 23 0 109.150 108.917 0.233 0.001 0.792 N9 N91 #16 H912 8 8 23 0 108.517 108.917 -0.400 0.003 0.792 H911 N91 #16 H912 23 8 23 0 104.919 105.998 -1.079 0.015 0.595 TOTAL ANGLE STRAIN ENERGY = 7.9834 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O2 C1 #1 C8 6 1 1 0 110.154 2.021 0.014 0.029 0.417 C8 C1 #1 O2 1 1 6 0 110.154 2.021 0.037 0.032 0.173 O2 C1 #1 N9 6 1 8 0 110.351 -1.872 0.014 -0.019 0.300 N9 C1 #1 O2 8 1 6 0 110.351 -1.872 0.036 -0.051 0.300 O2 C1 #1 C11 6 1 1 0 107.324 -0.809 0.014 -0.012 0.417 C11 C1 #1 O2 1 1 6 0 107.324 -0.809 0.032 -0.011 0.173 C8 C1 #1 N9 1 1 8 0 110.181 1.891 0.037 0.024 0.136 N9 C1 #1 C8 8 1 1 0 110.181 1.891 0.036 0.049 0.282 C8 C1 #1 C11 1 1 1 0 106.890 -2.718 0.037 -0.051 0.206 C11 C1 #1 C8 1 1 1 0 106.890 -2.718 0.032 -0.046 0.206 N9 C1 #1 C11 8 1 1 0 111.847 3.557 0.036 0.092 0.282 C11 C1 #1 N9 1 1 8 0 111.847 3.557 0.032 0.039 0.136 C1 O2 #2 C3 1 6 1 0 111.880 4.954 0.014 0.052 0.309 C3 O2 #2 C1 1 6 1 0 111.880 4.954 0.021 0.081 0.309 O2 C3 #3 N4 6 1 8 0 112.576 0.353 0.021 0.006 0.300 N4 C3 #3 O2 8 1 6 0 112.576 0.353 0.034 0.009 0.300 O2 C3 #3 C10 6 1 1 0 109.337 1.204 0.021 0.027 0.417 C10 C3 #3 O2 1 1 6 0 109.337 1.204 0.039 0.021 0.173 O2 C3 #3 C31 6 1 1 0 107.115 -1.018 0.021 -0.022 0.417 C31 C3 #3 O2 1 1 6 0 107.115 -1.018 0.029 -0.013 0.173 N4 C3 #3 C10 8 1 1 0 107.695 -0.595 0.034 -0.014 0.282 C10 C3 #3 N4 1 1 8 0 107.695 -0.595 0.039 -0.008 0.136 N4 C3 #3 C31 8 1 1 0 112.307 4.017 0.034 0.095 0.282 C31 C3 #3 N4 1 1 8 0 112.307 4.017 0.029 0.040 0.136 C10 C3 #3 C31 1 1 1 0 107.685 -1.923 0.039 -0.039 0.206 C31 C3 #3 C10 1 1 1 0 107.685 -1.923 0.029 -0.029 0.206 C3 N4 #4 C5 1 8 1 0 109.075 2.057 0.034 0.054 0.312 C5 N4 #4 C3 1 8 1 0 109.075 2.057 0.045 0.073 0.312 C3 N4 #4 N41 1 8 8 0 111.897 6.189 0.034 0.156 0.300 N41 N4 #4 C3 8 8 1 0 111.897 6.189 0.049 0.231 0.300 C5 N4 #4 N41 1 8 8 0 112.606 6.898 0.045 0.235 0.300 N41 N4 #4 C5 8 8 1 0 112.606 6.898 0.049 0.257 0.300 N4 C5 #5 C6 8 1 1 0 106.677 -1.613 0.045 -0.052 0.282 C6 C5 #5 N4 1 1 8 0 106.677 -1.613 0.050 -0.028 0.136 N4 C5 #5 N9 8 1 8 0 112.332 1.476 0.045 0.050 0.300 N9 C5 #5 N4 8 1 8 0 112.332 1.476 0.048 0.054 0.300 N4 C5 #5 C51 8 1 1 0 112.189 3.899 0.045 0.125 0.282 C51 C5 #5 N4 1 1 8 0 112.189 3.899 0.040 0.053 0.136 C6 C5 #5 N9 1 1 8 0 108.604 0.314 0.050 0.005 0.136 N9 C5 #5 C6 8 1 1 0 108.604 0.314 0.048 0.011 0.282 C6 C5 #5 C51 1 1 1 0 105.769 -3.839 0.050 -0.099 0.206 C51 C5 #5 C6 1 1 1 0 105.769 -3.839 0.040 -0.079 0.206 N9 C5 #5 C51 8 1 1 0 110.900 2.610 0.048 0.089 0.282 C51 C5 #5 N9 1 1 8 0 110.900 2.610 0.040 0.035 0.136 C5 C6 #6 C7 1 1 1 0 110.724 1.116 0.050 0.029 0.206 C7 C6 #6 C5 1 1 1 0 110.724 1.116 0.028 0.016 0.206 C5 C6 #6 H61 1 1 5 0 110.078 -0.471 0.050 -0.013 0.227 H61 C6 #6 C5 5 1 1 0 110.078 -0.471 0.006 -0.001 0.070 C5 C6 #6 H62 1 1 5 0 110.099 -0.450 0.050 -0.013 0.227 H62 C6 #6 C5 5 1 1 0 110.099 -0.450 0.006 0.000 0.070 C7 C6 #6 H61 1 1 5 0 109.733 -0.816 0.028 -0.013 0.227 H61 C6 #6 C7 5 1 1 0 109.733 -0.816 0.006 -0.001 0.070 C7 C6 #6 H62 1 1 5 0 109.839 -0.710 0.028 -0.011 0.227 H62 C6 #6 C7 5 1 1 0 109.839 -0.710 0.006 -0.001 0.070 H61 C6 #6 H62 5 1 5 0 106.271 -2.565 0.006 -0.005 0.115 H62 C6 #6 H61 5 1 5 0 106.271 -2.565 0.006 -0.005 0.115 C6 C7 #7 C8 1 1 1 0 107.340 -2.268 0.028 -0.033 0.206 C8 C7 #7 C6 1 1 1 0 107.340 -2.268 0.023 -0.027 0.206 C6 C7 #7 C10 1 1 1 0 108.482 -1.126 0.028 -0.016 0.206 C10 C7 #7 C6 1 1 1 0 108.482 -1.126 0.028 -0.017 0.206 C6 C7 #7 C71 1 1 1 0 111.226 1.618 0.028 0.024 0.206 C71 C7 #7 C6 1 1 1 0 111.226 1.618 0.020 0.017 0.206 C8 C7 #7 C10 1 1 1 0 107.067 -2.541 0.023 -0.030 0.206 C10 C7 #7 C8 1 1 1 0 107.067 -2.541 0.028 -0.037 0.206 C8 C7 #7 C71 1 1 1 0 111.304 1.696 0.023 0.020 0.206 C71 C7 #7 C8 1 1 1 0 111.304 1.696 0.020 0.017 0.206 C10 C7 #7 C71 1 1 1 0 111.233 1.625 0.028 0.024 0.206 C71 C7 #7 C10 1 1 1 0 111.233 1.625 0.020 0.017 0.206 C1 C8 #8 C7 1 1 1 0 109.339 -0.269 0.037 -0.005 0.206 C7 C8 #8 C1 1 1 1 0 109.339 -0.269 0.023 -0.003 0.206 C1 C8 #8 H81 1 1 5 0 110.641 0.092 0.037 0.002 0.227 H81 C8 #8 C1 5 1 1 0 110.641 0.092 0.005 0.000 0.070 C1 C8 #8 H82 1 1 5 0 109.939 -0.610 0.037 -0.013 0.227 H82 C8 #8 C1 5 1 1 0 109.939 -0.610 0.006 -0.001 0.070 C7 C8 #8 H81 1 1 5 0 110.743 0.194 0.023 0.003 0.227 H81 C8 #8 C7 5 1 1 0 110.743 0.194 0.005 0.000 0.070 C7 C8 #8 H82 1 1 5 0 109.074 -1.475 0.023 -0.019 0.227 H82 C8 #8 C7 5 1 1 0 109.074 -1.475 0.006 -0.001 0.070 H81 C8 #8 H82 5 1 5 0 107.067 -1.769 0.005 -0.003 0.115 H82 C8 #8 H81 5 1 5 0 107.067 -1.769 0.006 -0.003 0.115 C1 N9 #9 C5 1 8 1 0 108.528 1.510 0.036 0.043 0.312 C5 N9 #9 C1 1 8 1 0 108.528 1.510 0.048 0.057 0.312 C1 N9 #9 N91 1 8 8 0 110.506 4.798 0.036 0.131 0.300 N91 N9 #9 C1 8 8 1 0 110.506 4.798 0.068 0.247 0.300 C5 N9 #9 N91 1 8 8 0 111.679 5.971 0.048 0.217 0.300 N91 N9 #9 C5 8 8 1 0 111.679 5.971 0.068 0.307 0.300 C3 C10 #10 C7 1 1 1 0 109.394 -0.214 0.039 -0.004 0.206 C7 C10 #10 C3 1 1 1 0 109.394 -0.214 0.028 -0.003 0.206 C3 C10 #10 H101 1 1 5 0 110.677 0.128 0.039 0.003 0.227 H101 C10 #10 C3 5 1 1 0 110.677 0.128 0.005 0.000 0.070 C3 C10 #10 H102 1 1 5 0 109.915 -0.634 0.039 -0.014 0.227 H102 C10 #10 C3 5 1 1 0 109.915 -0.634 0.006 -0.001 0.070 C7 C10 #10 H101 1 1 5 0 110.584 0.035 0.028 0.001 0.227 H101 C10 #10 C7 5 1 1 0 110.584 0.035 0.005 0.000 0.070 C7 C10 #10 H102 1 1 5 0 109.142 -1.407 0.028 -0.023 0.227 H102 C10 #10 C7 5 1 1 0 109.142 -1.407 0.006 -0.001 0.070 H101 C10 #10 H102 5 1 5 0 107.093 -1.743 0.005 -0.003 0.115 H102 C10 #10 H101 5 1 5 0 107.093 -1.743 0.006 -0.003 0.115 C1 C11 #11 H111 1 1 5 0 111.703 1.154 0.032 0.021 0.227 H111 C11 #11 C1 5 1 1 0 111.703 1.154 0.002 0.000 0.070 C1 C11 #11 H112 1 1 5 0 112.235 1.686 0.032 0.031 0.227 H112 C11 #11 C1 5 1 1 0 112.235 1.686 0.002 0.001 0.070 C1 C11 #11 H113 1 1 5 0 110.486 -0.063 0.032 -0.001 0.227 H113 C11 #11 C1 5 1 1 0 110.486 -0.063 0.004 0.000 0.070 H111 C11 #11 H112 5 1 5 0 108.741 -0.095 0.002 0.000 0.115 H112 C11 #11 H111 5 1 5 0 108.741 -0.095 0.002 0.000 0.115 H111 C11 #11 H113 5 1 5 0 108.105 -0.731 0.002 -0.001 0.115 H113 C11 #11 H111 5 1 5 0 108.105 -0.731 0.004 -0.001 0.115 H112 C11 #11 H113 5 1 5 0 105.292 -3.544 0.002 -0.003 0.115 H113 C11 #11 H112 5 1 5 0 105.292 -3.544 0.004 -0.004 0.115 C3 C31 #12 H311 1 1 5 0 111.856 1.307 0.029 0.022 0.227 H311 C31 #12 C3 5 1 1 0 111.856 1.307 0.002 0.001 0.070 C3 C31 #12 H312 1 1 5 0 110.515 -0.034 0.029 -0.001 0.227 H312 C31 #12 C3 5 1 1 0 110.515 -0.034 0.004 0.000 0.070 C3 C31 #12 H313 1 1 5 0 111.730 1.181 0.029 0.020 0.227 H313 C31 #12 C3 5 1 1 0 111.730 1.181 0.003 0.001 0.070 H311 C31 #12 H312 5 1 5 0 108.106 -0.730 0.002 0.000 0.115 H312 C31 #12 H311 5 1 5 0 108.106 -0.730 0.004 -0.001 0.115 H311 C31 #12 H313 5 1 5 0 108.811 -0.025 0.002 0.000 0.115 H313 C31 #12 H311 5 1 5 0 108.811 -0.025 0.003 0.000 0.115 H312 C31 #12 H313 5 1 5 0 105.564 -3.272 0.004 -0.004 0.115 H313 C31 #12 H312 5 1 5 0 105.564 -3.272 0.003 -0.003 0.115 N4 N41 #13 H411 8 8 23 0 109.547 0.630 0.049 0.023 0.300 H411 N41 #13 N4 23 8 8 0 109.547 0.630 0.003 0.000 0.100 N4 N41 #13 H412 8 8 23 0 108.348 -0.569 0.049 -0.021 0.300 H412 N41 #13 N4 23 8 8 0 108.348 -0.569 0.008 -0.001 0.100 H411 N41 #13 H412 23 8 23 0 104.342 -1.656 0.003 -0.002 0.190 H412 N41 #13 H411 23 8 23 0 104.342 -1.656 0.008 -0.007 0.190 C5 C51 #14 H511 1 1 5 0 110.933 0.384 0.040 0.009 0.227 H511 C51 #14 C5 5 1 1 0 110.933 0.384 0.004 0.000 0.070 C5 C51 #14 H512 1 1 5 0 113.168 2.619 0.040 0.059 0.227 H512 C51 #14 C5 5 1 1 0 113.168 2.619 0.002 0.001 0.070 C5 C51 #14 H513 1 1 5 0 110.889 0.340 0.040 0.008 0.227 H513 C51 #14 C5 5 1 1 0 110.889 0.340 0.004 0.000 0.070 H511 C51 #14 H512 5 1 5 0 107.205 -1.631 0.004 -0.002 0.115 H512 C51 #14 H511 5 1 5 0 107.205 -1.631 0.002 -0.001 0.115 H511 C51 #14 H513 5 1 5 0 107.350 -1.486 0.004 -0.002 0.115 H513 C51 #14 H511 5 1 5 0 107.350 -1.486 0.004 -0.002 0.115 H512 C51 #14 H513 5 1 5 0 107.017 -1.819 0.002 -0.001 0.115 H513 C51 #14 H512 5 1 5 0 107.017 -1.819 0.004 -0.002 0.115 C7 C71 #15 H711 1 1 5 0 111.106 0.557 0.020 0.006 0.227 H711 C71 #15 C7 5 1 1 0 111.106 0.557 0.002 0.000 0.070 C7 C71 #15 H712 1 1 5 0 111.147 0.598 0.020 0.007 0.227 H712 C71 #15 C7 5 1 1 0 111.147 0.598 0.003 0.000 0.070 C7 C71 #15 H713 1 1 5 0 111.166 0.617 0.020 0.007 0.227 H713 C71 #15 C7 5 1 1 0 111.166 0.617 0.003 0.000 0.070 H711 C71 #15 H712 5 1 5 0 107.767 -1.069 0.002 -0.001 0.115 H712 C71 #15 H711 5 1 5 0 107.767 -1.069 0.003 -0.001 0.115 H711 C71 #15 H713 5 1 5 0 107.750 -1.086 0.002 -0.001 0.115 H713 C71 #15 H711 5 1 5 0 107.750 -1.086 0.003 -0.001 0.115 H712 C71 #15 H713 5 1 5 0 107.740 -1.096 0.003 -0.001 0.115 H713 C71 #15 H712 5 1 5 0 107.740 -1.096 0.003 -0.001 0.115 N9 N91 #16 H911 8 8 23 0 109.150 0.233 0.068 0.012 0.300 H911 N91 #16 N9 23 8 8 0 109.150 0.233 0.004 0.000 0.100 N9 N91 #16 H912 8 8 23 0 108.517 -0.400 0.068 -0.021 0.300 H912 N91 #16 N9 23 8 8 0 108.517 -0.400 0.011 -0.001 0.100 H911 N91 #16 H912 23 8 23 0 104.919 -1.079 0.004 -0.002 0.190 H912 N91 #16 H911 23 8 23 0 104.919 -1.079 0.011 -0.006 0.190 TOTAL STRETCH-BEND STRAIN ENERGY = 2.4407 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N4 C5 N41 #13 1 8 1 8 -49.253 0.000 0.000 C3 N4 N41 C5 #5 1 8 8 1 50.504 0.000 0.000 C5 N4 N41 C3 #3 1 8 8 1 -50.859 0.000 0.000 C1 N9 C5 N91 #16 1 8 1 8 51.957 0.000 0.000 C1 N9 N91 C5 #5 1 8 8 1 -52.868 0.000 0.000 C5 N9 N91 C1 #1 1 8 8 1 53.472 0.000 0.000 N4 N41 H411 H412 #18 8 8 23 23 -60.704 0.000 0.000 N4 N41 H412 H411 #17 8 8 23 23 59.981 0.000 0.000 H411 N41 H412 N4 #4 23 8 23 8 -58.026 0.000 0.000 N9 N91 H911 H912 #20 8 8 23 23 -60.172 0.000 0.000 N9 N91 H912 H911 #19 8 8 23 23 59.798 0.000 0.000 H911 N91 H912 N9 #9 23 8 23 8 -58.006 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 O2 #2 C3 #3 N4 1 6 1 8 0 58.085 0.001 0.000 0.000 0.200 C1 O2 #2 C3 #3 C10 1 6 1 1 0 -61.570 0.083 -0.681 0.755 0.755 C1 O2 #2 C3 #3 C31 1 6 1 1 0 -177.988 0.003 -0.681 0.755 0.755 C1 C8 #8 C7 #7 C6 1 1 1 1 0 -58.390 0.573 0.103 0.681 0.332 C1 C8 #8 C7 #7 C10 1 1 1 1 0 57.922 0.569 0.103 0.681 0.332 C1 C8 #8 C7 #7 C71 1 1 1 1 0 179.682 0.000 0.103 0.681 0.332 C1 N9 #9 C5 #5 N4 1 8 1 8 0 -56.129 -0.202 0.000 -0.300 0.500 C1 N9 #9 C5 #5 C6 1 8 1 1 0 61.622 0.285 -0.439 0.786 0.272 C1 N9 #9 C5 #5 C51 1 8 1 1 0 177.437 0.003 -0.439 0.786 0.272 C1 N9 #9 N91 #16 H911 1 8 8 23 0 -87.699 0.165 0.000 0.000 0.375 C1 N9 #9 N91 #16 H912 1 8 8 23 0 26.112 0.225 0.000 0.000 0.375 O2 C1 #1 C8 #8 C7 6 1 1 1 0 -59.611 0.789 -0.688 1.757 0.477 O2 C1 #1 C8 #8 H81 6 1 1 5 0 178.160 0.002 -0.654 1.072 0.279 O2 C1 #1 C8 #8 H82 6 1 1 5 0 60.107 0.316 -0.654 1.072 0.279 O2 C1 #1 N9 #9 C5 6 1 8 1 0 58.502 -0.217 0.000 -0.300 0.500 O2 C1 #1 N9 #9 N91 6 1 8 8 0 -64.270 -0.237 0.000 -0.300 0.500 O2 C1 #1 C11 #11 H111 6 1 1 5 0 176.333 0.006 -0.654 1.072 0.279 O2 C1 #1 C11 #11 H112 6 1 1 5 0 53.900 0.187 -0.654 1.072 0.279 O2 C1 #1 C11 #11 H113 6 1 1 5 0 -63.286 0.383 -0.654 1.072 0.279 O2 C3 #3 N4 #4 C5 6 1 8 1 0 -53.073 -0.175 0.000 -0.300 0.500 O2 C3 #3 N4 #4 N41 6 1 8 8 0 72.191 -0.223 0.000 -0.300 0.500 O2 C3 #3 C10 #10 C7 6 1 1 1 0 60.126 0.806 -0.688 1.757 0.477 O2 C3 #3 C10 #10 H101 6 1 1 5 0 -177.785 0.002 -0.654 1.072 0.279 O2 C3 #3 C10 #10 H102 6 1 1 5 0 -59.695 0.307 -0.654 1.072 0.279 O2 C3 #3 C31 #12 H311 6 1 1 5 0 -178.301 0.001 -0.654 1.072 0.279 O2 C3 #3 C31 #12 H312 6 1 1 5 0 61.194 0.339 -0.654 1.072 0.279 O2 C3 #3 C31 #12 H313 6 1 1 5 0 -56.034 0.231 -0.654 1.072 0.279 C3 O2 #2 C1 #1 C8 1 6 1 1 0 61.496 0.081 -0.681 0.755 0.755 C3 O2 #2 C1 #1 N9 1 6 1 8 0 -60.381 0.000 0.000 0.000 0.200 C3 O2 #2 C1 #1 C11 1 6 1 1 0 177.515 0.004 -0.681 0.755 0.755 C3 N4 #4 C5 #5 C6 1 8 1 1 0 -65.797 0.351 -0.439 0.786 0.272 C3 N4 #4 C5 #5 N9 1 8 1 8 0 53.091 -0.176 0.000 -0.300 0.500 C3 N4 #4 C5 #5 C51 1 8 1 1 0 178.826 0.001 -0.439 0.786 0.272 C3 N4 #4 N41 #13 H411 1 8 8 23 0 152.515 0.163 0.000 0.000 0.375 C3 N4 #4 N41 #13 H412 1 8 8 23 0 -94.239 0.229 0.000 0.000 0.375 C3 C10 #10 C7 #7 C6 1 1 1 1 0 57.039 0.561 0.103 0.681 0.332 C3 C10 #10 C7 #7 C8 1 1 1 1 0 -58.514 0.574 0.103 0.681 0.332 C3 C10 #10 C7 #7 C71 1 1 1 1 0 179.682 0.000 0.103 0.681 0.332 N4 C3 #3 C10 #10 C7 8 1 1 1 0 -62.492 -1.106 -1.420 -0.092 1.101 N4 C3 #3 C10 #10 H101 8 1 1 5 0 59.597 -1.479 -0.744 -1.235 0.337 N4 C3 #3 C10 #10 H102 8 1 1 5 0 177.688 -0.001 -0.744 -1.235 0.337 N4 C3 #3 C31 #12 H311 8 1 1 5 0 -54.209 -1.394 -0.744 -1.235 0.337 N4 C3 #3 C31 #12 H312 8 1 1 5 0 -174.714 -0.006 -0.744 -1.235 0.337 N4 C3 #3 C31 #12 H313 8 1 1 5 0 68.058 -1.559 -0.744 -1.235 0.337 N4 C5 #5 C6 #6 C7 8 1 1 1 0 60.567 -1.128 -1.420 -0.092 1.101 N4 C5 #5 C6 #6 H61 8 1 1 5 0 -60.943 -1.496 -0.744 -1.235 0.337 N4 C5 #5 C6 #6 H62 8 1 1 5 0 -177.776 -0.001 -0.744 -1.235 0.337 N4 C5 #5 N9 #9 N91 8 1 8 8 0 65.931 -0.238 0.000 -0.300 0.500 N4 C5 #5 C51 #14 H511 8 1 1 5 0 55.763 -1.421 -0.744 -1.235 0.337 N4 C5 #5 C51 #14 H512 8 1 1 5 0 -64.779 -1.536 -0.744 -1.235 0.337 N4 C5 #5 C51 #14 H513 8 1 1 5 0 174.954 -0.005 -0.744 -1.235 0.337 C5 N4 #4 C3 #3 C10 1 8 1 1 0 67.529 0.378 -0.439 0.786 0.272 C5 N4 #4 C3 #3 C31 1 8 1 1 0 -174.075 0.014 -0.439 0.786 0.272 C5 N4 #4 N41 #13 H411 1 8 8 23 0 -84.194 0.131 0.000 0.000 0.375 C5 N4 #4 N41 #13 H412 1 8 8 23 0 29.052 0.197 0.000 0.000 0.375 C5 C6 #6 C7 #7 C8 1 1 1 1 0 58.553 0.574 0.103 0.681 0.332 C5 C6 #6 C7 #7 C10 1 1 1 1 0 -56.821 0.559 0.103 0.681 0.332 C5 C6 #6 C7 #7 C71 1 1 1 1 0 -179.469 0.000 0.103 0.681 0.332 C5 N9 #9 C1 #1 C8 1 8 1 1 0 -63.359 0.312 -0.439 0.786 0.272 C5 N9 #9 C1 #1 C11 1 8 1 1 0 177.900 0.002 -0.439 0.786 0.272 C5 N9 #9 N91 #16 H911 1 8 8 23 0 151.386 0.174 0.000 0.000 0.375 C5 N9 #9 N91 #16 H912 1 8 8 23 0 -94.804 0.234 0.000 0.000 0.375 C6 C5 #5 N4 #4 N41 1 1 8 8 0 169.354 0.028 0.000 -0.300 0.500 C6 C5 #5 N9 #9 N91 1 1 8 8 0 -176.318 0.003 0.000 -0.300 0.500 C6 C5 #5 C51 #14 H511 1 1 1 5 0 -60.164 0.004 0.639 -0.630 0.264 C6 C5 #5 C51 #14 H512 1 1 1 5 0 179.294 0.000 0.639 -0.630 0.264 C6 C5 #5 C51 #14 H513 1 1 1 5 0 59.027 0.021 0.639 -0.630 0.264 C6 C7 #7 C8 #8 H81 1 1 1 5 0 63.779 -0.044 0.639 -0.630 0.264 C6 C7 #7 C8 #8 H82 1 1 1 5 0 -178.639 0.000 0.639 -0.630 0.264 C6 C7 #7 C10 #10 H101 1 1 1 5 0 -65.106 -0.060 0.639 -0.630 0.264 C6 C7 #7 C10 #10 H102 1 1 1 5 0 177.333 0.000 0.639 -0.630 0.264 C6 C7 #7 C71 #15 H711 1 1 1 5 0 60.458 0.000 0.639 -0.630 0.264 C6 C7 #7 C71 #15 H712 1 1 1 5 0 -59.543 0.013 0.639 -0.630 0.264 C6 C7 #7 C71 #15 H713 1 1 1 5 0 -179.550 0.000 0.639 -0.630 0.264 C7 C6 #6 C5 #5 N9 1 1 1 8 0 -60.722 -1.127 -1.420 -0.092 1.101 C7 C6 #6 C5 #5 C51 1 1 1 1 0 -179.812 0.000 0.103 0.681 0.332 C7 C8 #8 C1 #1 N9 1 1 1 8 0 62.366 -1.107 -1.420 -0.092 1.101 C7 C8 #8 C1 #1 C11 1 1 1 1 0 -175.902 0.007 0.103 0.681 0.332 C7 C10 #10 C3 #3 C31 1 1 1 1 0 176.181 0.006 0.103 0.681 0.332 C8 C1 #1 N9 #9 N91 1 1 8 8 0 173.869 0.009 0.000 -0.300 0.500 C8 C1 #1 C11 #11 H111 1 1 1 5 0 -65.510 -0.064 0.639 -0.630 0.264 C8 C1 #1 C11 #11 H112 1 1 1 5 0 172.058 0.002 0.639 -0.630 0.264 C8 C1 #1 C11 #11 H113 1 1 1 5 0 54.871 0.087 0.639 -0.630 0.264 C8 C7 #7 C6 #6 H61 1 1 1 5 0 -179.734 0.000 0.639 -0.630 0.264 C8 C7 #7 C6 #6 H62 1 1 1 5 0 -63.256 -0.037 0.639 -0.630 0.264 C8 C7 #7 C10 #10 H101 1 1 1 5 0 179.341 0.000 0.639 -0.630 0.264 C8 C7 #7 C10 #10 H102 1 1 1 5 0 61.780 -0.018 0.639 -0.630 0.264 C8 C7 #7 C71 #15 H711 1 1 1 5 0 -179.896 0.000 0.639 -0.630 0.264 C8 C7 #7 C71 #15 H712 1 1 1 5 0 60.103 0.005 0.639 -0.630 0.264 C8 C7 #7 C71 #15 H713 1 1 1 5 0 -59.904 0.008 0.639 -0.630 0.264 N9 C1 #1 C8 #8 H81 8 1 1 5 0 -59.863 -1.482 -0.744 -1.235 0.337 N9 C1 #1 C8 #8 H82 8 1 1 5 0 -177.916 -0.001 -0.744 -1.235 0.337 N9 C1 #1 C11 #11 H111 8 1 1 5 0 55.166 -1.411 -0.744 -1.235 0.337 N9 C1 #1 C11 #11 H112 8 1 1 5 0 -67.267 -1.554 -0.744 -1.235 0.337 N9 C1 #1 C11 #11 H113 8 1 1 5 0 175.547 -0.004 -0.744 -1.235 0.337 N9 C5 #5 N4 #4 N41 8 1 8 8 0 -71.759 -0.225 0.000 -0.300 0.500 N9 C5 #5 C6 #6 H61 8 1 1 5 0 177.768 -0.001 -0.744 -1.235 0.337 N9 C5 #5 C6 #6 H62 8 1 1 5 0 60.934 -1.496 -0.744 -1.235 0.337 N9 C5 #5 C51 #14 H511 8 1 1 5 0 -177.724 -0.001 -0.744 -1.235 0.337 N9 C5 #5 C51 #14 H512 8 1 1 5 0 61.734 -1.506 -0.744 -1.235 0.337 N9 C5 #5 C51 #14 H513 8 1 1 5 0 -58.533 -1.464 -0.744 -1.235 0.337 C10 C3 #3 N4 #4 N41 1 1 8 8 0 -167.207 0.039 0.000 -0.300 0.500 C10 C3 #3 C31 #12 H311 1 1 1 5 0 64.194 -0.049 0.639 -0.630 0.264 C10 C3 #3 C31 #12 H312 1 1 1 5 0 -56.311 0.063 0.639 -0.630 0.264 C10 C3 #3 C31 #12 H313 1 1 1 5 0 -173.539 0.002 0.639 -0.630 0.264 C10 C7 #7 C6 #6 H61 1 1 1 5 0 64.891 -0.057 0.639 -0.630 0.264 C10 C7 #7 C6 #6 H62 1 1 1 5 0 -178.631 0.000 0.639 -0.630 0.264 C10 C7 #7 C8 #8 H81 1 1 1 5 0 -179.909 0.000 0.639 -0.630 0.264 C10 C7 #7 C8 #8 H82 1 1 1 5 0 -62.327 -0.025 0.639 -0.630 0.264 C10 C7 #7 C71 #15 H711 1 1 1 5 0 -60.590 -0.002 0.639 -0.630 0.264 C10 C7 #7 C71 #15 H712 1 1 1 5 0 179.409 0.000 0.639 -0.630 0.264 C10 C7 #7 C71 #15 H713 1 1 1 5 0 59.402 0.015 0.639 -0.630 0.264 C11 C1 #1 C8 #8 H81 1 1 1 5 0 61.868 -0.019 0.639 -0.630 0.264 C11 C1 #1 C8 #8 H82 1 1 1 5 0 -56.184 0.065 0.639 -0.630 0.264 C11 C1 #1 N9 #9 N91 1 1 8 8 0 55.128 -0.194 0.000 -0.300 0.500 C31 C3 #3 N4 #4 N41 1 1 8 8 0 -48.811 -0.128 0.000 -0.300 0.500 C31 C3 #3 C10 #10 H101 1 1 1 5 0 -61.729 -0.017 0.639 -0.630 0.264 C31 C3 #3 C10 #10 H102 1 1 1 5 0 56.361 0.062 0.639 -0.630 0.264 N41 N4 #4 C5 #5 C51 8 8 1 1 0 53.977 -0.184 0.000 -0.300 0.500 C51 C5 #5 C6 #6 H61 1 1 1 5 0 58.678 0.026 0.639 -0.630 0.264 C51 C5 #5 C6 #6 H62 1 1 1 5 0 -58.155 0.034 0.639 -0.630 0.264 C51 C5 #5 N9 #9 N91 1 1 8 8 0 -60.503 -0.227 0.000 -0.300 0.500 C71 C7 #7 C6 #6 H61 1 1 1 5 0 -57.757 0.040 0.639 -0.630 0.264 C71 C7 #7 C6 #6 H62 1 1 1 5 0 58.721 0.026 0.639 -0.630 0.264 C71 C7 #7 C8 #8 H81 1 1 1 5 0 -58.150 0.034 0.639 -0.630 0.264 C71 C7 #7 C8 #8 H82 1 1 1 5 0 59.433 0.015 0.639 -0.630 0.264 C71 C7 #7 C10 #10 H101 1 1 1 5 0 57.537 0.044 0.639 -0.630 0.264 C71 C7 #7 C10 #10 H102 1 1 1 5 0 -60.024 0.006 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = -14.6235 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 53.849 44.738 100.388 -55.650 18.200 -9.089 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #4 C1 #1 2.861 1.859 3.048 -1.188 -25.414 3.984 0.070 C5 #5 O2 #2 2.809 1.157 2.072 -0.915 -26.346 3.771 0.068 C6 #6 C1 #1 2.878 1.461 2.490 -1.029 0.000 3.938 0.068 C6 #6 O2 #2 3.434 -0.031 0.219 -0.250 0.000 3.771 0.068 C6 #6 C3 #3 2.894 1.366 2.360 -0.994 0.000 3.938 0.068 C7 #7 O2 #2 2.899 0.753 1.499 -0.747 0.000 3.771 0.068 C7 #7 N4 #4 2.916 1.484 2.536 -1.052 0.000 3.984 0.070 C8 #8 C3 #3 2.879 1.458 2.486 -1.028 0.000 3.938 0.068 C8 #8 N4 #4 3.491 0.028 0.358 -0.330 0.000 3.984 0.070 C8 #8 C5 #5 2.917 1.240 2.185 -0.946 0.000 3.938 0.068 N9 #9 C3 #3 2.840 2.023 3.268 -1.245 -25.599 3.984 0.070 N9 #9 C7 #7 2.957 1.246 2.208 -0.962 0.000 3.984 0.070 C10 #10 C1 #1 2.868 1.527 2.581 -1.054 0.000 3.938 0.068 C10 #10 C5 #5 2.924 1.200 2.131 -0.930 0.000 3.938 0.068 C10 #10 N9 #9 3.502 0.022 0.345 -0.324 0.000 3.984 0.070 C11 #11 C3 #3 3.709 -0.056 0.144 -0.200 0.000 3.938 0.068 C11 #11 N4 #4 4.285 -0.059 0.027 -0.087 0.000 3.984 0.070 C11 #11 C5 #5 3.816 -0.065 0.101 -0.166 0.000 3.938 0.068 C11 #11 C6 #6 4.302 -0.054 0.021 -0.076 0.000 3.938 0.068 C11 #11 C7 #7 3.841 -0.066 0.093 -0.160 0.000 3.938 0.068 C11 #11 C10 #10 4.231 -0.058 0.027 -0.085 0.000 3.938 0.068 C31 #12 C1 #1 3.702 -0.055 0.148 -0.203 0.000 3.938 0.068 C31 #12 C5 #5 3.816 -0.065 0.101 -0.166 0.000 3.938 0.068 C31 #12 C6 #6 4.325 -0.053 0.020 -0.073 0.000 3.938 0.068 C31 #12 C7 #7 3.854 -0.067 0.089 -0.156 0.000 3.938 0.068 C31 #12 C8 #8 4.244 -0.057 0.026 -0.083 0.000 3.938 0.068 C31 #12 N9 #9 4.242 -0.062 0.031 -0.092 0.000 3.984 0.070 N41 #13 C1 #1 3.643 -0.036 0.214 -0.250 -35.607 3.984 0.070 N41 #13 O2 #2 3.033 0.479 1.101 -0.622 32.572 3.827 0.069 N41 #13 C6 #6 3.787 -0.062 0.133 -0.195 0.000 3.984 0.070 N41 #13 C7 #7 4.336 -0.057 0.023 -0.080 0.000 3.984 0.070 N41 #13 N9 #9 3.083 0.852 1.668 -0.816 30.904 4.028 0.072 N41 #13 C10 #10 3.770 -0.060 0.140 -0.200 0.000 3.984 0.070 N41 #13 C31 #12 2.859 1.874 3.067 -1.193 0.000 3.984 0.070 C51 #14 C1 #1 3.811 -0.065 0.103 -0.168 0.000 3.938 0.068 C51 #14 O2 #2 4.258 -0.047 0.014 -0.061 0.000 3.771 0.068 C51 #14 C3 #3 3.824 -0.066 0.098 -0.164 0.000 3.938 0.068 C51 #14 C7 #7 3.863 -0.067 0.086 -0.154 0.000 3.938 0.068 C51 #14 C8 #8 4.307 -0.054 0.021 -0.075 0.000 3.938 0.068 C51 #14 C10 #10 4.327 -0.053 0.020 -0.073 0.000 3.938 0.068 C51 #14 N41 #13 2.934 1.375 2.386 -1.011 0.000 3.984 0.070 C71 #15 C1 #1 3.879 -0.067 0.082 -0.150 0.000 3.938 0.068 C71 #15 O2 #2 4.309 -0.045 0.012 -0.057 0.000 3.771 0.068 C71 #15 C3 #3 3.885 -0.068 0.081 -0.148 0.000 3.938 0.068 C71 #15 N4 #4 4.307 -0.058 0.025 -0.084 0.000 3.984 0.070 C71 #15 C5 #5 3.908 -0.068 0.075 -0.142 0.000 3.938 0.068 C71 #15 N9 #9 4.360 -0.056 0.022 -0.077 0.000 3.984 0.070 N91 #16 O2 #2 2.899 0.939 1.770 -0.831 34.054 3.827 0.069 N91 #16 C3 #3 3.507 0.018 0.338 -0.320 -36.965 3.984 0.070 N91 #16 N4 #4 3.020 1.131 2.064 -0.932 31.544 4.028 0.072 N91 #16 C6 #6 3.828 -0.065 0.116 -0.181 0.000 3.984 0.070 N91 #16 C7 #7 4.353 -0.056 0.022 -0.078 0.000 3.984 0.070 N91 #16 C8 #8 3.811 -0.064 0.123 -0.187 0.000 3.984 0.070 N91 #16 C10 #10 4.594 -0.044 0.011 -0.055 0.000 3.984 0.070 N91 #16 C11 #11 2.894 1.623 2.726 -1.103 0.000 3.984 0.070 N91 #16 C31 #12 4.582 -0.045 0.011 -0.056 0.000 3.984 0.070 N91 #16 N41 #13 2.866 2.134 3.436 -1.302 59.038 4.028 0.072 N91 #16 C51 #14 2.967 1.195 2.137 -0.942 0.000 3.984 0.070 H411 #17 C3 #3 3.282 -0.033 0.032 -0.065 14.800 3.276 0.033 H411 #17 C5 #5 2.874 0.012 0.167 -0.155 16.556 3.276 0.033 H411 #17 C51 #14 2.831 0.029 0.200 -0.171 0.000 3.276 0.033 H412 #18 C1 #1 3.401 -0.031 0.020 -0.052 19.050 3.276 0.033 H412 #18 C3 #3 2.924 -0.003 0.136 -0.139 16.579 3.276 0.033 H412 #18 C5 #5 2.472 0.474 0.884 -0.409 19.197 3.276 0.033 H412 #18 N9 #9 2.643 -0.017 0.018 -0.035 -23.974 2.657 0.017 H412 #18 C31 #12 3.539 -0.028 0.012 -0.040 0.000 3.276 0.033 H412 #18 C51 #14 2.810 0.038 0.217 -0.179 0.000 3.276 0.033 H412 #18 N91 #16 2.011 0.233 0.437 -0.205 -41.767 2.657 0.017 H911 #19 C1 #1 2.875 0.012 0.166 -0.155 16.859 3.276 0.033 H911 #19 C5 #5 3.301 -0.033 0.030 -0.063 14.450 3.276 0.033 H911 #19 C11 #11 2.820 0.033 0.209 -0.175 0.000 3.276 0.033 H912 #20 C1 #1 2.431 0.590 1.046 -0.456 19.876 3.276 0.033 H912 #20 O2 #2 2.424 -0.019 0.024 -0.043 -27.057 2.469 0.019 H912 #20 C3 #3 3.206 -0.033 0.043 -0.076 20.192 3.276 0.033 H912 #20 C5 #5 2.956 -0.010 0.119 -0.129 16.109 3.276 0.033 H912 #20 C11 #11 2.739 0.081 0.292 -0.212 0.000 3.276 0.033 H912 #20 N41 #13 2.689 -0.017 0.014 -0.031 -31.419 2.657 0.017 H912 #20 H412 #18 1.896 0.509 0.853 -0.344 22.113 2.614 0.022 H61 #21 C1 #1 3.881 -0.024 0.011 -0.034 0.000 3.599 0.028 H61 #21 C3 #3 3.319 -0.018 0.078 -0.095 0.000 3.599 0.028 H61 #21 N4 #4 2.697 0.554 0.958 -0.405 0.000 3.667 0.028 H61 #21 C8 #8 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028 H61 #21 N9 #9 3.441 -0.022 0.062 -0.084 0.000 3.667 0.028 H61 #21 C10 #10 2.766 0.313 0.623 -0.310 0.000 3.599 0.028 H61 #21 C51 #14 2.690 0.457 0.827 -0.370 0.000 3.599 0.028 H61 #21 C71 #15 2.753 0.334 0.652 -0.318 0.000 3.599 0.028 H62 #22 C1 #1 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028 H62 #22 C3 #3 3.890 -0.023 0.010 -0.034 0.000 3.599 0.028 H62 #22 N4 #4 3.416 -0.020 0.068 -0.088 0.000 3.667 0.028 H62 #22 C8 #8 2.728 0.380 0.718 -0.338 0.000 3.599 0.028 H62 #22 N9 #9 2.736 0.462 0.831 -0.369 0.000 3.667 0.028 H62 #22 C10 #10 3.457 -0.026 0.047 -0.073 0.000 3.599 0.028 H62 #22 C51 #14 2.686 0.466 0.840 -0.373 0.000 3.599 0.028 H62 #22 C71 #15 2.763 0.318 0.630 -0.312 0.000 3.599 0.028 H81 #23 O2 #2 3.392 -0.035 0.027 -0.062 0.000 3.325 0.035 H81 #23 C3 #3 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028 H81 #23 C5 #5 3.332 -0.019 0.074 -0.093 0.000 3.599 0.028 H81 #23 C6 #6 2.744 0.351 0.676 -0.326 0.000 3.599 0.028 H81 #23 N9 #9 2.746 0.440 0.801 -0.361 0.000 3.667 0.028 H81 #23 C10 #10 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028 H81 #23 C11 #11 2.732 0.373 0.708 -0.335 0.000 3.599 0.028 H81 #23 C71 #15 2.768 0.309 0.617 -0.308 0.000 3.599 0.028 H81 #23 H62 #22 2.540 0.028 0.147 -0.119 0.000 2.970 0.022 H82 #24 O2 #2 2.704 0.156 0.427 -0.271 0.000 3.325 0.035 H82 #24 C3 #3 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028 H82 #24 C6 #6 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028 H82 #24 N9 #9 3.437 -0.022 0.063 -0.085 0.000 3.667 0.028 H82 #24 C10 #10 2.702 0.432 0.792 -0.360 0.000 3.599 0.028 H82 #24 C11 #11 2.673 0.495 0.880 -0.385 0.000 3.599 0.028 H82 #24 C71 #15 2.753 0.334 0.653 -0.319 0.000 3.599 0.028 H101 #25 C1 #1 3.876 -0.024 0.011 -0.035 0.000 3.599 0.028 H101 #25 O2 #2 3.392 -0.035 0.027 -0.062 0.000 3.325 0.035 H101 #25 N4 #4 2.698 0.551 0.955 -0.404 0.000 3.667 0.028 H101 #25 C5 #5 3.349 -0.020 0.070 -0.090 0.000 3.599 0.028 H101 #25 C6 #6 2.779 0.292 0.591 -0.300 0.000 3.599 0.028 H101 #25 C8 #8 3.440 -0.026 0.050 -0.075 0.000 3.599 0.028 H101 #25 C31 #12 2.747 0.345 0.668 -0.323 0.000 3.599 0.028 H101 #25 C71 #15 2.765 0.315 0.625 -0.310 0.000 3.599 0.028 H101 #25 H61 #21 2.598 0.010 0.113 -0.103 0.000 2.970 0.022 H102 #26 C1 #1 3.249 -0.009 0.101 -0.109 0.000 3.599 0.028 H102 #26 O2 #2 2.692 0.170 0.448 -0.278 0.000 3.325 0.035 H102 #26 N4 #4 3.408 -0.020 0.070 -0.089 0.000 3.667 0.028 H102 #26 C6 #6 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028 H102 #26 C8 #8 2.699 0.437 0.799 -0.362 0.000 3.599 0.028 H102 #26 C31 #12 2.691 0.455 0.824 -0.369 0.000 3.599 0.028 H102 #26 C71 #15 2.762 0.319 0.630 -0.312 0.000 3.599 0.028 H102 #26 H82 #24 2.467 0.061 0.205 -0.144 0.000 2.970 0.022 H111 #27 O2 #2 3.362 -0.035 0.031 -0.066 0.000 3.325 0.035 H111 #27 C8 #8 2.776 0.297 0.599 -0.302 0.000 3.599 0.028 H111 #27 N9 #9 2.754 0.425 0.780 -0.354 0.000 3.667 0.028 H111 #27 N91 #16 3.198 0.015 0.150 -0.135 0.000 3.667 0.028 H111 #27 H911 #19 2.848 -0.021 0.016 -0.037 0.000 2.792 0.021 H111 #27 H81 #23 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H111 #27 H82 #24 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H112 #28 O2 #2 2.633 0.249 0.569 -0.321 0.000 3.325 0.035 H112 #28 C8 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H112 #28 N9 #9 2.854 0.257 0.539 -0.282 0.000 3.667 0.028 H112 #28 N91 #16 2.651 0.683 1.135 -0.452 0.000 3.667 0.028 H112 #28 H911 #19 2.462 0.005 0.101 -0.096 0.000 2.792 0.021 H112 #28 H912 #20 2.247 0.113 0.286 -0.173 0.000 2.792 0.021 H113 #29 O2 #2 2.681 0.183 0.468 -0.286 0.000 3.325 0.035 H113 #29 C8 #8 2.669 0.505 0.894 -0.389 0.000 3.599 0.028 H113 #29 N9 #9 3.454 -0.023 0.059 -0.082 0.000 3.667 0.028 H113 #29 N91 #16 3.921 -0.024 0.012 -0.036 0.000 3.667 0.028 H113 #29 H81 #23 3.016 -0.021 0.018 -0.039 0.000 2.970 0.022 H113 #29 H82 #24 2.393 0.113 0.288 -0.175 0.000 2.970 0.022 H311 #30 O2 #2 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035 H311 #30 N4 #4 2.753 0.426 0.781 -0.355 0.000 3.667 0.028 H311 #30 C10 #10 2.781 0.289 0.587 -0.299 0.000 3.599 0.028 H311 #30 N41 #13 3.103 0.049 0.214 -0.164 0.000 3.667 0.028 H311 #30 H101 #25 2.585 0.013 0.120 -0.107 0.000 2.970 0.022 H311 #30 H102 #26 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022 H312 #31 O2 #2 2.662 0.207 0.506 -0.299 0.000 3.325 0.035 H312 #31 N4 #4 3.454 -0.023 0.059 -0.082 0.000 3.667 0.028 H312 #31 C10 #10 2.696 0.444 0.808 -0.364 0.000 3.599 0.028 H312 #31 N41 #13 3.905 -0.024 0.012 -0.037 0.000 3.667 0.028 H312 #31 H101 #25 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022 H312 #31 H102 #26 2.429 0.085 0.244 -0.159 0.000 2.970 0.022 H313 #32 O2 #2 2.639 0.240 0.556 -0.316 0.000 3.325 0.035 H313 #32 N4 #4 2.857 0.253 0.533 -0.280 0.000 3.667 0.028 H313 #32 C10 #10 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H313 #32 N41 #13 2.635 0.731 1.200 -0.469 0.000 3.667 0.028 H711 #33 C6 #6 2.792 0.273 0.564 -0.291 0.000 3.599 0.028 H711 #33 C8 #8 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H711 #33 C10 #10 2.793 0.271 0.561 -0.290 0.000 3.599 0.028 H711 #33 H61 #21 2.564 0.019 0.132 -0.112 0.000 2.970 0.022 H711 #33 H62 #22 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022 H711 #33 H101 #25 2.578 0.015 0.123 -0.108 0.000 2.970 0.022 H711 #33 H102 #26 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022 H712 #34 C6 #6 2.785 0.283 0.578 -0.296 0.000 3.599 0.028 H712 #34 C8 #8 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H712 #34 C10 #10 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H712 #34 H61 #21 3.102 -0.020 0.012 -0.032 0.000 2.970 0.022 H712 #34 H62 #22 2.567 0.018 0.130 -0.111 0.000 2.970 0.022 H712 #34 H81 #23 2.580 0.015 0.123 -0.108 0.000 2.970 0.022 H712 #34 H82 #24 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022 H713 #35 C6 #6 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H713 #35 C8 #8 2.787 0.281 0.576 -0.295 0.000 3.599 0.028 H713 #35 C10 #10 2.785 0.283 0.580 -0.296 0.000 3.599 0.028 H713 #35 H81 #23 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022 H713 #35 H82 #24 2.561 0.020 0.133 -0.113 0.000 2.970 0.022 H713 #35 H101 #25 3.107 -0.020 0.012 -0.032 0.000 2.970 0.022 H713 #35 H102 #26 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 H511 #36 N4 #4 2.765 0.403 0.748 -0.345 0.000 3.667 0.028 H511 #36 C6 #6 2.711 0.412 0.763 -0.351 0.000 3.599 0.028 H511 #36 N9 #9 3.464 -0.024 0.057 -0.080 0.000 3.667 0.028 H511 #36 N41 #13 3.219 0.009 0.139 -0.129 0.000 3.667 0.028 H511 #36 H411 #17 2.851 -0.021 0.016 -0.037 0.000 2.792 0.021 H511 #36 H61 #21 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 H511 #36 H62 #22 3.023 -0.021 0.017 -0.038 0.000 2.970 0.022 H512 #37 N4 #4 2.866 0.241 0.515 -0.274 0.000 3.667 0.028 H512 #37 C6 #6 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H512 #37 N9 #9 2.821 0.305 0.609 -0.304 0.000 3.667 0.028 H512 #37 N41 #13 2.698 0.552 0.956 -0.404 0.000 3.667 0.028 H512 #37 N91 #16 2.688 0.579 0.992 -0.414 0.000 3.667 0.028 H512 #37 H411 #17 2.464 0.004 0.100 -0.096 0.000 2.792 0.021 H512 #37 H412 #18 2.338 0.049 0.183 -0.134 0.000 2.792 0.021 H513 #38 N4 #4 3.474 -0.024 0.055 -0.079 0.000 3.667 0.028 H513 #38 C6 #6 2.701 0.433 0.793 -0.360 0.000 3.599 0.028 H513 #38 N9 #9 2.763 0.407 0.754 -0.347 0.000 3.667 0.028 H513 #38 N91 #16 3.329 -0.011 0.093 -0.104 0.000 3.667 0.028 H513 #38 H61 #21 3.015 -0.021 0.018 -0.039 0.000 2.970 0.022 H513 #38 H62 #22 2.443 0.076 0.230 -0.154 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N,N',N'-TETRAMETHYL-O-((E)-3-OXO-1,3-DIPHENYL-1-PROPENYL) 981051412 New Structure Name/Conformational Index: DUYPES RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O4 #1 OC=C O5 #2 O=CR N1 #3 NCN+ N2 #4 NCN+ C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CNN+ C7 #10 C=C C8 #11 C=C C9 #12 C=OR C10 #13 CB C11 #14 CB C12 #15 CB C13 #16 CB C14 #17 CB C15 #18 CB C16 #19 CB C17 #20 CB C18 #21 CB C19 #22 CB C20 #23 CB C21 #24 CB H22 #25 HC H23 #26 HC H24 #27 HC H31 #28 HC H32 #29 HC H33 #30 HC H41 #31 HC H42 #32 HC H43 #33 HC H51 #34 HC H52 #35 HC H53 #36 HC H8 #37 HC H11 #38 HC H12 #39 HC H13 #40 HC H14 #41 HC H15 #42 HC H17 #43 HC H18 #44 HC H19 #45 HC H20 #46 HC H21 #47 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O4 #1 6 O5 #2 7 N1 #3 55 N2 #4 55 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 57 C7 #10 2 C8 #11 2 C9 #12 3 C10 #13 37 C11 #14 37 C12 #15 37 C13 #16 37 C14 #17 37 C15 #18 37 C16 #19 37 C17 #20 37 C18 #21 37 C19 #22 37 C20 #23 37 C21 #24 37 H22 #25 5 H23 #26 5 H24 #27 5 H31 #28 5 H32 #29 5 H33 #30 5 H41 #31 5 H42 #32 5 H43 #33 5 H51 #34 5 H52 #35 5 H53 #36 5 H8 #37 5 H11 #38 5 H12 #39 5 H13 #40 5 H14 #41 5 H15 #42 5 H17 #43 5 H18 #44 5 H19 #45 5 H20 #46 5 H21 #47 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O4 #1 0.000 O5 #2 0.000 N1 #3 0.500 N2 #4 0.500 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000 C14 #17 0.000 C15 #18 0.000 C16 #19 0.000 C17 #20 0.000 C18 #21 0.000 C19 #22 0.000 C20 #23 0.000 C21 #24 0.000 H22 #25 0.000 H23 #26 0.000 H24 #27 0.000 H31 #28 0.000 H32 #29 0.000 H33 #30 0.000 H41 #31 0.000 H42 #32 0.000 H43 #33 0.000 H51 #34 0.000 H52 #35 0.000 H53 #36 0.000 H8 #37 0.000 H11 #38 0.000 H12 #39 0.000 H13 #40 0.000 H14 #41 0.000 H15 #42 0.000 H17 #43 0.000 H18 #44 0.000 H19 #45 0.000 H20 #46 0.000 H21 #47 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O4 #1 -0.215 O5 #2 -0.570 N1 #3 -0.833 N2 #4 -0.833 C2 #5 0.489 C3 #6 0.489 C4 #7 0.489 C5 #8 0.489 C6 #9 0.847 C7 #10 0.048 C8 #11 -0.136 C9 #12 0.469 C10 #13 0.028 C11 #14 -0.150 C12 #15 -0.150 C13 #16 -0.150 C14 #17 -0.150 C15 #18 -0.150 C16 #19 0.086 C17 #20 -0.150 C18 #21 -0.150 C19 #22 -0.150 C20 #23 -0.150 C21 #24 -0.150 H22 #25 0.000 H23 #26 0.000 H24 #27 0.000 H31 #28 0.000 H32 #29 0.000 H33 #30 0.000 H41 #31 0.000 H42 #32 0.000 H43 #33 0.000 H51 #34 0.000 H52 #35 0.000 H53 #36 0.000 H8 #37 0.150 H11 #38 0.150 H12 #39 0.150 H13 #40 0.150 H14 #41 0.150 H15 #42 0.150 H17 #43 0.150 H18 #44 0.150 H19 #45 0.150 H20 #46 0.150 H21 #47 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 30.51995 Bond Stretching 5.16682 Angle Bending 10.35258 Out-of-Plane Bending 0.18820 Stretch-Bend 0.78718 Bond Torsion Rotatable Bonds 19.03490 Ring Bonds 0.07121 Total Torsion 19.10611 Nonbonded vdW Repulsion 112.41057 vdW Attraction -59.10564 Net vdW 53.30493 Electrostatic -58.38586 RMS gradient = 2.87E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O4 #1 C6 #9 6 57 0 1.346 1.330 0.016 0.120 7.128 O4 #1 C7 #10 6 2 0 1.395 1.373 0.022 0.178 5.520 O5 #2 C9 #12 7 3 0 1.225 1.222 0.003 0.007 12.950 N1 #3 C2 #5 55 1 0 1.488 1.454 0.034 0.365 4.646 N1 #3 C3 #6 55 1 0 1.467 1.454 0.013 0.059 4.646 N1 #3 C6 #9 55 57 0 1.344 1.319 0.025 0.315 7.227 N2 #4 C4 #7 55 1 0 1.468 1.454 0.014 0.064 4.646 N2 #4 C5 #8 55 1 0 1.489 1.454 0.035 0.380 4.646 N2 #4 C6 #9 55 57 0 1.344 1.319 0.025 0.311 7.227 C2 #5 H22 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #5 H23 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #5 H24 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #6 H31 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766 C3 #6 H32 #29 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #6 H33 #30 1 5 0 1.092 1.093 -0.001 0.001 4.766 C4 #7 H41 #31 1 5 0 1.092 1.093 -0.001 0.000 4.766 C4 #7 H42 #32 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #7 H43 #33 1 5 0 1.091 1.093 -0.002 0.001 4.766 C5 #8 H51 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #8 H52 #35 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #8 H53 #36 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #10 C8 #11 2 2 0 1.347 1.333 0.014 0.132 9.505 C7 #10 C10 #13 2 37 1 1.475 1.449 0.026 0.224 5.007 C8 #11 C9 #12 2 3 1 1.487 1.468 0.019 0.113 4.565 C8 #11 H8 #37 2 5 0 1.083 1.083 0.000 0.000 5.170 C9 #12 C16 #19 3 37 1 1.488 1.457 0.031 0.298 4.488 C10 #13 C11 #14 37 37 0 1.403 1.374 0.029 0.320 5.573 C10 #13 C15 #18 37 37 0 1.401 1.374 0.027 0.276 5.573 C11 #14 C12 #15 37 37 0 1.396 1.374 0.022 0.193 5.573 C11 #14 H11 #38 37 5 0 1.087 1.084 0.003 0.003 5.306 C12 #15 C13 #16 37 37 0 1.393 1.374 0.019 0.141 5.573 C12 #15 H12 #39 37 5 0 1.088 1.084 0.004 0.005 5.306 C13 #16 C14 #17 37 37 0 1.393 1.374 0.019 0.143 5.573 C13 #16 H13 #40 37 5 0 1.088 1.084 0.004 0.005 5.306 C14 #17 C15 #18 37 37 0 1.397 1.374 0.023 0.198 5.573 C14 #17 H14 #41 37 5 0 1.087 1.084 0.003 0.005 5.306 C15 #18 H15 #42 37 5 0 1.086 1.084 0.002 0.001 5.306 C16 #19 C17 #20 37 37 0 1.401 1.374 0.027 0.280 5.573 C16 #19 C21 #24 37 37 0 1.402 1.374 0.028 0.295 5.573 C17 #20 C18 #21 37 37 0 1.396 1.374 0.022 0.181 5.573 C17 #20 H17 #43 37 5 0 1.089 1.084 0.005 0.010 5.306 C18 #21 C19 #22 37 37 0 1.393 1.374 0.019 0.145 5.573 C18 #21 H18 #44 37 5 0 1.088 1.084 0.004 0.006 5.306 C19 #22 C20 #23 37 37 0 1.394 1.374 0.020 0.160 5.573 C19 #22 H19 #45 37 5 0 1.088 1.084 0.004 0.006 5.306 C20 #23 C21 #24 37 37 0 1.398 1.374 0.024 0.214 5.573 C20 #23 H20 #46 37 5 0 1.088 1.084 0.004 0.005 5.306 C21 #24 H21 #47 37 5 0 1.085 1.084 0.001 0.000 5.306 TOTAL BOND STRAIN ENERGY = 5.1668 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C6 O4 #1 C7 57 6 2 0 121.853 114.785 7.068 1.396 1.341 C2 N1 #3 C3 1 55 1 0 115.788 119.946 -4.158 0.371 0.951 C2 N1 #3 C6 1 55 57 0 118.248 120.606 -2.358 0.093 0.751 C3 N1 #3 C6 1 55 57 0 125.828 120.606 5.222 0.433 0.751 C4 N2 #4 C5 1 55 1 0 114.698 119.946 -5.248 0.595 0.951 C4 N2 #4 C6 1 55 57 0 125.974 120.606 5.368 0.457 0.751 C5 N2 #4 C6 1 55 57 0 119.322 120.606 -1.284 0.027 0.751 N1 C2 #5 H22 55 1 5 0 109.275 108.507 0.768 0.011 0.861 N1 C2 #5 H23 55 1 5 0 109.860 108.507 1.353 0.034 0.861 N1 C2 #5 H24 55 1 5 0 110.997 108.507 2.490 0.115 0.861 H22 C2 #5 H23 5 1 5 0 110.675 108.836 1.839 0.038 0.516 H22 C2 #5 H24 5 1 5 0 108.273 108.836 -0.563 0.004 0.516 H23 C2 #5 H24 5 1 5 0 107.743 108.836 -1.093 0.014 0.516 N1 C3 #6 H31 55 1 5 0 109.681 108.507 1.174 0.026 0.861 N1 C3 #6 H32 55 1 5 0 111.101 108.507 2.594 0.125 0.861 N1 C3 #6 H33 55 1 5 0 109.957 108.507 1.450 0.039 0.861 H31 C3 #6 H32 5 1 5 0 107.276 108.836 -1.560 0.028 0.516 H31 C3 #6 H33 5 1 5 0 111.688 108.836 2.852 0.090 0.516 H32 C3 #6 H33 5 1 5 0 107.093 108.836 -1.743 0.035 0.516 N2 C4 #7 H41 55 1 5 0 109.823 108.507 1.316 0.032 0.861 N2 C4 #7 H42 55 1 5 0 110.553 108.507 2.046 0.078 0.861 N2 C4 #7 H43 55 1 5 0 110.021 108.507 1.514 0.043 0.861 H41 C4 #7 H42 5 1 5 0 108.076 108.836 -0.760 0.007 0.516 H41 C4 #7 H43 5 1 5 0 111.757 108.836 2.921 0.095 0.516 H42 C4 #7 H43 5 1 5 0 106.551 108.836 -2.285 0.060 0.516 N2 C5 #8 H51 55 1 5 0 110.039 108.507 1.532 0.044 0.861 N2 C5 #8 H52 55 1 5 0 109.344 108.507 0.837 0.013 0.861 N2 C5 #8 H53 55 1 5 0 110.553 108.507 2.046 0.078 0.861 H51 C5 #8 H52 5 1 5 0 109.033 108.836 0.197 0.000 0.516 H51 C5 #8 H53 5 1 5 0 106.911 108.836 -1.925 0.042 0.516 H52 C5 #8 H53 5 1 5 0 110.923 108.836 2.087 0.049 0.516 O4 C6 #9 N1 6 57 55 0 114.670 119.257 -4.587 0.609 1.279 O4 C6 #9 N2 6 57 55 0 115.972 119.257 -3.285 0.310 1.279 N1 C6 #9 N2 55 57 55 0 129.354 126.476 2.878 0.152 0.855 O4 C7 #10 C8 6 2 2 0 124.431 121.267 3.164 0.240 1.117 O4 C7 #10 C10 6 2 37 1 111.758 114.441 -2.683 0.193 1.198 C8 C7 #10 C10 2 2 37 1 123.785 117.508 6.277 0.494 0.598 C7 C8 #11 C9 2 2 3 1 122.778 111.297 11.481 1.449 0.545 C7 C8 #11 H8 2 2 5 0 122.603 121.004 1.599 0.030 0.535 C9 C8 #11 H8 3 2 5 1 114.441 117.291 -2.850 0.088 0.487 O5 C9 #12 C8 7 3 2 1 120.222 122.623 -2.401 0.120 0.936 O5 C9 #12 C16 7 3 37 1 121.502 119.968 1.534 0.037 0.734 C8 C9 #12 C16 2 3 37 2 118.114 112.935 5.179 0.551 0.973 C7 C10 #13 C11 2 37 37 1 120.561 119.695 0.866 0.012 0.712 C7 C10 #13 C15 2 37 37 1 120.413 119.695 0.718 0.008 0.712 C11 C10 #13 C15 37 37 37 0 118.990 119.977 -0.987 0.014 0.669 C10 C11 #14 C12 37 37 37 0 120.445 119.977 0.468 0.003 0.669 C10 C11 #14 H11 37 37 5 0 121.031 120.571 0.460 0.003 0.563 C12 C11 #14 H11 37 37 5 0 118.524 120.571 -2.047 0.052 0.563 C11 C12 #15 C13 37 37 37 0 120.052 119.977 0.075 0.000 0.669 C11 C12 #15 H12 37 37 5 0 120.151 120.571 -0.420 0.002 0.563 C13 C12 #15 H12 37 37 5 0 119.795 120.571 -0.776 0.007 0.563 C12 C13 #16 C14 37 37 37 0 119.980 119.977 0.003 0.000 0.669 C12 C13 #16 H13 37 37 5 0 120.009 120.571 -0.562 0.004 0.563 C14 C13 #16 H13 37 37 5 0 120.009 120.571 -0.562 0.004 0.563 C13 C14 #17 C15 37 37 37 0 120.094 119.977 0.117 0.000 0.669 C13 C14 #17 H14 37 37 5 0 119.768 120.571 -0.803 0.008 0.563 C15 C14 #17 H14 37 37 5 0 120.136 120.571 -0.435 0.002 0.563 C10 C15 #18 C14 37 37 37 0 120.437 119.977 0.460 0.003 0.669 C10 C15 #18 H15 37 37 5 0 120.909 120.571 0.338 0.001 0.563 C14 C15 #18 H15 37 37 5 0 118.645 120.571 -1.926 0.046 0.563 C9 C16 #19 C17 3 37 37 1 118.050 114.475 3.575 0.218 0.798 C9 C16 #19 C21 3 37 37 1 122.518 114.475 8.043 1.068 0.798 C17 C16 #19 C21 37 37 37 0 119.423 119.977 -0.554 0.005 0.669 C16 C17 #20 C18 37 37 37 0 120.325 119.977 0.348 0.002 0.669 C16 C17 #20 H17 37 37 5 0 120.454 120.571 -0.117 0.000 0.563 C18 C17 #20 H17 37 37 5 0 119.221 120.571 -1.350 0.023 0.563 C17 C18 #21 C19 37 37 37 0 119.992 119.977 0.015 0.000 0.669 C17 C18 #21 H18 37 37 5 0 119.941 120.571 -0.630 0.005 0.563 C19 C18 #21 H18 37 37 5 0 120.066 120.571 -0.505 0.003 0.563 C18 C19 #22 C20 37 37 37 0 120.069 119.977 0.092 0.000 0.669 C18 C19 #22 H19 37 37 5 0 119.816 120.571 -0.755 0.007 0.563 C20 C19 #22 H19 37 37 5 0 120.112 120.571 -0.459 0.003 0.563 C19 C20 #23 C21 37 37 37 0 120.157 119.977 0.180 0.000 0.669 C19 C20 #23 H20 37 37 5 0 119.524 120.571 -1.047 0.014 0.563 C21 C20 #23 H20 37 37 5 0 120.317 120.571 -0.254 0.001 0.563 C16 C21 #24 C20 37 37 37 0 120.028 119.977 0.051 0.000 0.669 C16 C21 #24 H21 37 37 5 0 121.791 120.571 1.220 0.018 0.563 C20 C21 #24 H21 37 37 5 0 118.170 120.571 -2.401 0.072 0.563 TOTAL ANGLE STRAIN ENERGY = 10.3526 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C6 O4 #1 C7 57 6 2 0 121.853 7.068 0.016 0.083 0.300 C7 O4 #1 C6 2 6 57 0 121.853 7.068 0.022 0.115 0.300 C2 N1 #3 C3 1 55 1 0 115.788 -4.158 0.034 -0.107 0.300 C3 N1 #3 C2 1 55 1 0 115.788 -4.158 0.013 -0.042 0.300 C2 N1 #3 C6 1 55 57 0 118.248 -2.358 0.034 -0.034 0.166 C6 N1 #3 C2 57 55 1 0 118.248 -2.358 0.025 -0.032 0.211 C3 N1 #3 C6 1 55 57 0 125.828 5.222 0.013 0.029 0.166 C6 N1 #3 C3 57 55 1 0 125.828 5.222 0.025 0.070 0.211 C4 N2 #4 C5 1 55 1 0 114.698 -5.248 0.014 -0.055 0.300 C5 N2 #4 C4 1 55 1 0 114.698 -5.248 0.035 -0.138 0.300 C4 N2 #4 C6 1 55 57 0 125.974 5.368 0.014 0.031 0.166 C6 N2 #4 C4 57 55 1 0 125.974 5.368 0.025 0.071 0.211 C5 N2 #4 C6 1 55 57 0 119.322 -1.284 0.035 -0.019 0.166 C6 N2 #4 C5 57 55 1 0 119.322 -1.284 0.025 -0.017 0.211 N1 C2 #5 H22 55 1 5 0 109.275 0.768 0.034 0.026 0.397 H22 C2 #5 N1 5 1 55 0 109.275 0.768 0.001 0.000 0.030 N1 C2 #5 H23 55 1 5 0 109.860 1.353 0.034 0.046 0.397 H23 C2 #5 N1 5 1 55 0 109.860 1.353 0.001 0.000 0.030 N1 C2 #5 H24 55 1 5 0 110.997 2.490 0.034 0.085 0.397 H24 C2 #5 N1 5 1 55 0 110.997 2.490 0.001 0.000 0.030 H22 C2 #5 H23 5 1 5 0 110.675 1.839 0.001 0.000 0.115 H23 C2 #5 H22 5 1 5 0 110.675 1.839 0.001 0.001 0.115 H22 C2 #5 H24 5 1 5 0 108.273 -0.563 0.001 0.000 0.115 H24 C2 #5 H22 5 1 5 0 108.273 -0.563 0.001 0.000 0.115 H23 C2 #5 H24 5 1 5 0 107.743 -1.093 0.001 0.000 0.115 H24 C2 #5 H23 5 1 5 0 107.743 -1.093 0.001 0.000 0.115 N1 C3 #6 H31 55 1 5 0 109.681 1.174 0.013 0.016 0.397 H31 C3 #6 N1 5 1 55 0 109.681 1.174 -0.001 0.000 0.030 N1 C3 #6 H32 55 1 5 0 111.101 2.594 0.013 0.035 0.397 H32 C3 #6 N1 5 1 55 0 111.101 2.594 0.001 0.000 0.030 N1 C3 #6 H33 55 1 5 0 109.957 1.450 0.013 0.019 0.397 H33 C3 #6 N1 5 1 55 0 109.957 1.450 -0.001 0.000 0.030 H31 C3 #6 H32 5 1 5 0 107.276 -1.560 -0.001 0.000 0.115 H32 C3 #6 H31 5 1 5 0 107.276 -1.560 0.001 -0.001 0.115 H31 C3 #6 H33 5 1 5 0 111.688 2.852 -0.001 -0.001 0.115 H33 C3 #6 H31 5 1 5 0 111.688 2.852 -0.001 -0.001 0.115 H32 C3 #6 H33 5 1 5 0 107.093 -1.743 0.001 -0.001 0.115 H33 C3 #6 H32 5 1 5 0 107.093 -1.743 -0.001 0.001 0.115 N2 C4 #7 H41 55 1 5 0 109.823 1.316 0.014 0.018 0.397 H41 C4 #7 N2 5 1 55 0 109.823 1.316 -0.001 0.000 0.030 N2 C4 #7 H42 55 1 5 0 110.553 2.046 0.014 0.029 0.397 H42 C4 #7 N2 5 1 55 0 110.553 2.046 0.002 0.000 0.030 N2 C4 #7 H43 55 1 5 0 110.021 1.514 0.014 0.021 0.397 H43 C4 #7 N2 5 1 55 0 110.021 1.514 -0.002 0.000 0.030 H41 C4 #7 H42 5 1 5 0 108.076 -0.760 -0.001 0.000 0.115 H42 C4 #7 H41 5 1 5 0 108.076 -0.760 0.002 0.000 0.115 H41 C4 #7 H43 5 1 5 0 111.757 2.921 -0.001 -0.001 0.115 H43 C4 #7 H41 5 1 5 0 111.757 2.921 -0.002 -0.001 0.115 H42 C4 #7 H43 5 1 5 0 106.551 -2.285 0.002 -0.001 0.115 H43 C4 #7 H42 5 1 5 0 106.551 -2.285 -0.002 0.001 0.115 N2 C5 #8 H51 55 1 5 0 110.039 1.532 0.035 0.053 0.397 H51 C5 #8 N2 5 1 55 0 110.039 1.532 0.002 0.000 0.030 N2 C5 #8 H52 55 1 5 0 109.344 0.837 0.035 0.029 0.397 H52 C5 #8 N2 5 1 55 0 109.344 0.837 0.000 0.000 0.030 N2 C5 #8 H53 55 1 5 0 110.553 2.046 0.035 0.071 0.397 H53 C5 #8 N2 5 1 55 0 110.553 2.046 0.001 0.000 0.030 H51 C5 #8 H52 5 1 5 0 109.033 0.197 0.002 0.000 0.115 H52 C5 #8 H51 5 1 5 0 109.033 0.197 0.000 0.000 0.115 H51 C5 #8 H53 5 1 5 0 106.911 -1.925 0.002 -0.001 0.115 H53 C5 #8 H51 5 1 5 0 106.911 -1.925 0.001 0.000 0.115 H52 C5 #8 H53 5 1 5 0 110.923 2.087 0.000 0.000 0.115 H53 C5 #8 H52 5 1 5 0 110.923 2.087 0.001 0.000 0.115 O4 C6 #9 N1 6 57 55 0 114.670 -4.587 0.016 -0.054 0.300 N1 C6 #9 O4 55 57 6 0 114.670 -4.587 0.025 -0.087 0.300 O4 C6 #9 N2 6 57 55 0 115.972 -3.285 0.016 -0.038 0.300 N2 C6 #9 O4 55 57 6 0 115.972 -3.285 0.025 -0.062 0.300 N1 C6 #9 N2 55 57 55 0 129.354 2.878 0.025 0.023 0.125 N2 C6 #9 N1 55 57 55 0 129.354 2.878 0.025 0.023 0.125 O4 C7 #10 C8 6 2 2 0 124.431 3.164 0.022 0.099 0.576 C8 C7 #10 O4 2 2 6 0 124.431 3.164 0.014 0.013 0.118 O4 C7 #10 C10 6 2 37 2 111.758 -2.683 0.022 -0.044 0.300 C10 C7 #10 O4 37 2 6 2 111.758 -2.683 0.026 -0.052 0.300 C8 C7 #10 C10 2 2 37 2 123.785 6.277 0.014 0.032 0.143 C10 C7 #10 C8 37 2 2 2 123.785 6.277 0.026 0.069 0.172 C7 C8 #11 C9 2 2 3 2 122.778 11.481 0.014 0.063 0.155 C9 C8 #11 C7 3 2 2 2 122.778 11.481 0.019 0.061 0.112 C7 C8 #11 H8 2 2 5 0 122.603 1.599 0.014 0.012 0.207 H8 C8 #11 C7 5 2 2 0 122.603 1.599 0.000 0.000 0.157 C9 C8 #11 H8 3 2 5 1 114.441 -2.850 0.019 -0.036 0.264 H8 C8 #11 C9 5 2 3 1 114.441 -2.850 0.000 0.000 0.156 O5 C9 #12 C8 7 3 2 1 120.222 -2.401 0.003 -0.013 0.794 C8 C9 #12 O5 2 3 7 1 120.222 -2.401 0.019 -0.024 0.214 O5 C9 #12 C16 7 3 37 2 121.502 1.534 0.003 0.008 0.707 C16 C9 #12 O5 37 3 7 2 121.502 1.534 0.031 0.001 0.007 C8 C9 #12 C16 2 3 37 3 118.114 5.179 0.019 0.074 0.300 C16 C9 #12 C8 37 3 2 3 118.114 5.179 0.031 0.122 0.300 C7 C10 #13 C11 2 37 37 1 120.561 0.866 0.026 0.018 0.321 C11 C10 #13 C7 37 37 2 1 120.561 0.866 0.029 0.015 0.235 C7 C10 #13 C15 2 37 37 1 120.413 0.718 0.026 0.015 0.321 C15 C10 #13 C7 37 37 2 1 120.413 0.718 0.027 0.011 0.235 C11 C10 #13 C15 37 37 37 0 118.990 -0.987 0.029 0.030 -0.411 C15 C10 #13 C11 37 37 37 0 118.990 -0.987 0.027 0.027 -0.411 C10 C11 #14 C12 37 37 37 0 120.445 0.468 0.029 -0.014 -0.411 C12 C11 #14 C10 37 37 37 0 120.445 0.468 0.022 -0.011 -0.411 C10 C11 #14 H11 37 37 5 0 121.031 0.460 0.029 0.008 0.250 H11 C11 #14 C10 5 37 37 0 121.031 0.460 0.003 0.001 0.279 C12 C11 #14 H11 37 37 5 0 118.524 -2.047 0.022 -0.029 0.250 H11 C11 #14 C12 5 37 37 0 118.524 -2.047 0.003 -0.004 0.279 C11 C12 #15 C13 37 37 37 0 120.052 0.075 0.022 -0.002 -0.411 C13 C12 #15 C11 37 37 37 0 120.052 0.075 0.019 -0.001 -0.411 C11 C12 #15 H12 37 37 5 0 120.151 -0.420 0.022 -0.006 0.250 H12 C12 #15 C11 5 37 37 0 120.151 -0.420 0.004 -0.001 0.279 C13 C12 #15 H12 37 37 5 0 119.795 -0.776 0.019 -0.009 0.250 H12 C12 #15 C13 5 37 37 0 119.795 -0.776 0.004 -0.002 0.279 C12 C13 #16 C14 37 37 37 0 119.980 0.003 0.019 0.000 -0.411 C14 C13 #16 C12 37 37 37 0 119.980 0.003 0.019 0.000 -0.411 C12 C13 #16 H13 37 37 5 0 120.009 -0.562 0.019 -0.007 0.250 H13 C13 #16 C12 5 37 37 0 120.009 -0.562 0.004 -0.001 0.279 C14 C13 #16 H13 37 37 5 0 120.009 -0.562 0.019 -0.007 0.250 H13 C13 #16 C14 5 37 37 0 120.009 -0.562 0.004 -0.001 0.279 C13 C14 #17 C15 37 37 37 0 120.094 0.117 0.019 -0.002 -0.411 C15 C14 #17 C13 37 37 37 0 120.094 0.117 0.023 -0.003 -0.411 C13 C14 #17 H14 37 37 5 0 119.768 -0.803 0.019 -0.010 0.250 H14 C14 #17 C13 5 37 37 0 119.768 -0.803 0.003 -0.002 0.279 C15 C14 #17 H14 37 37 5 0 120.136 -0.435 0.023 -0.006 0.250 H14 C14 #17 C15 5 37 37 0 120.136 -0.435 0.003 -0.001 0.279 C10 C15 #18 C14 37 37 37 0 120.437 0.460 0.027 -0.013 -0.411 C14 C15 #18 C10 37 37 37 0 120.437 0.460 0.023 -0.011 -0.411 C10 C15 #18 H15 37 37 5 0 120.909 0.338 0.027 0.006 0.250 H15 C15 #18 C10 5 37 37 0 120.909 0.338 0.002 0.000 0.279 C14 C15 #18 H15 37 37 5 0 118.645 -1.926 0.023 -0.027 0.250 H15 C15 #18 C14 5 37 37 0 118.645 -1.926 0.002 -0.002 0.279 C9 C16 #19 C17 3 37 37 1 118.050 3.575 0.031 0.050 0.179 C17 C16 #19 C9 37 37 3 1 118.050 3.575 0.027 0.053 0.217 C9 C16 #19 C21 3 37 37 1 122.518 8.043 0.031 0.113 0.179 C21 C16 #19 C9 37 37 3 1 122.518 8.043 0.028 0.122 0.217 C17 C16 #19 C21 37 37 37 0 119.423 -0.554 0.027 0.016 -0.411 C21 C16 #19 C17 37 37 37 0 119.423 -0.554 0.028 0.016 -0.411 C16 C17 #20 C18 37 37 37 0 120.325 0.348 0.027 -0.010 -0.411 C18 C17 #20 C16 37 37 37 0 120.325 0.348 0.022 -0.008 -0.411 C16 C17 #20 H17 37 37 5 0 120.454 -0.117 0.027 -0.002 0.250 H17 C17 #20 C16 5 37 37 0 120.454 -0.117 0.005 0.000 0.279 C18 C17 #20 H17 37 37 5 0 119.221 -1.350 0.022 -0.018 0.250 H17 C17 #20 C18 5 37 37 0 119.221 -1.350 0.005 -0.005 0.279 C17 C18 #21 C19 37 37 37 0 119.992 0.015 0.022 0.000 -0.411 C19 C18 #21 C17 37 37 37 0 119.992 0.015 0.019 0.000 -0.411 C17 C18 #21 H18 37 37 5 0 119.941 -0.630 0.022 -0.009 0.250 H18 C18 #21 C17 5 37 37 0 119.941 -0.630 0.004 -0.002 0.279 C19 C18 #21 H18 37 37 5 0 120.066 -0.505 0.019 -0.006 0.250 H18 C18 #21 C19 5 37 37 0 120.066 -0.505 0.004 -0.001 0.279 C18 C19 #22 C20 37 37 37 0 120.069 0.092 0.019 -0.002 -0.411 C20 C19 #22 C18 37 37 37 0 120.069 0.092 0.020 -0.002 -0.411 C18 C19 #22 H19 37 37 5 0 119.816 -0.755 0.019 -0.009 0.250 H19 C19 #22 C18 5 37 37 0 119.816 -0.755 0.004 -0.002 0.279 C20 C19 #22 H19 37 37 5 0 120.112 -0.459 0.020 -0.006 0.250 H19 C19 #22 C20 5 37 37 0 120.112 -0.459 0.004 -0.001 0.279 C19 C20 #23 C21 37 37 37 0 120.157 0.180 0.020 -0.004 -0.411 C21 C20 #23 C19 37 37 37 0 120.157 0.180 0.024 -0.004 -0.411 C19 C20 #23 H20 37 37 5 0 119.524 -1.047 0.020 -0.013 0.250 H20 C20 #23 C19 5 37 37 0 119.524 -1.047 0.004 -0.003 0.279 C21 C20 #23 H20 37 37 5 0 120.317 -0.254 0.024 -0.004 0.250 H20 C20 #23 C21 5 37 37 0 120.317 -0.254 0.004 -0.001 0.279 C16 C21 #24 C20 37 37 37 0 120.028 0.051 0.028 -0.001 -0.411 C20 C21 #24 C16 37 37 37 0 120.028 0.051 0.024 -0.001 -0.411 C16 C21 #24 H21 37 37 5 0 121.791 1.220 0.028 0.021 0.250 H21 C21 #24 C16 5 37 37 0 121.791 1.220 0.001 0.001 0.279 C20 C21 #24 H21 37 37 5 0 118.170 -2.401 0.024 -0.036 0.250 H21 C21 #24 C20 5 37 37 0 118.170 -2.401 0.001 -0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7872 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C3 C6 #9 1 55 1 57 3.512 0.005 0.020 C2 N1 C6 C3 #6 1 55 57 1 -3.590 0.006 0.020 C3 N1 C6 C2 #5 1 55 57 1 3.901 0.007 0.020 C4 N2 C5 C6 #9 1 55 1 57 0.758 0.000 0.020 C4 N2 C6 C5 #8 1 55 57 1 -0.852 0.000 0.020 C5 N2 C6 C4 #7 1 55 57 1 0.790 0.000 0.020 O4 C6 N1 N2 #4 6 57 55 55 0.636 0.001 0.080 O4 C6 N2 N1 #3 6 57 55 55 -0.643 0.001 0.080 N1 C6 N2 O4 #1 55 57 55 6 0.748 0.001 0.080 O4 C7 C8 C10 #13 6 2 2 37 -1.685 0.001 0.020 O4 C7 C10 C8 #11 6 2 37 2 1.496 0.001 0.020 C8 C7 C10 O4 #1 2 2 37 6 -1.672 0.001 0.020 C7 C8 C9 H8 #37 2 2 3 5 -4.307 0.005 0.012 C7 C8 H8 C9 #12 2 2 5 3 4.298 0.005 0.012 C9 C8 H8 C7 #10 3 2 5 2 -3.977 0.004 0.012 O5 C9 C8 C16 #19 7 3 2 37 4.021 0.046 0.130 O5 C9 C16 C8 #11 7 3 37 2 -4.076 0.047 0.130 C8 C9 C16 O5 #2 2 3 37 7 3.940 0.044 0.130 C7 C10 C11 C15 #18 2 37 37 37 -1.922 0.003 0.031 C7 C10 C15 C11 #14 2 37 37 37 1.919 0.003 0.031 C11 C10 C15 C7 #10 37 37 37 2 -1.892 0.002 0.031 C10 C11 C12 H11 #38 37 37 37 5 -0.335 0.000 0.015 C10 C11 H11 C12 #15 37 37 5 37 0.337 0.000 0.015 C12 C11 H11 C10 #13 37 37 5 37 -0.329 0.000 0.015 C11 C12 C13 H12 #39 37 37 37 5 -0.403 0.000 0.015 C11 C12 H12 C13 #16 37 37 5 37 0.404 0.000 0.015 C13 C12 H12 C11 #14 37 37 5 37 -0.402 0.000 0.015 C12 C13 C14 H13 #40 37 37 37 5 -0.466 0.000 0.015 C12 C13 H13 C14 #17 37 37 5 37 0.466 0.000 0.015 C14 C13 H13 C12 #15 37 37 5 37 -0.466 0.000 0.015 C13 C14 C15 H14 #41 37 37 37 5 -0.513 0.000 0.015 C13 C14 H14 C15 #18 37 37 5 37 0.511 0.000 0.015 C15 C14 H14 C13 #16 37 37 5 37 -0.513 0.000 0.015 C10 C15 C14 H15 #42 37 37 37 5 0.899 0.000 0.015 C10 C15 H15 C14 #17 37 37 5 37 -0.903 0.000 0.015 C14 C15 H15 C10 #13 37 37 5 37 0.883 0.000 0.015 C9 C16 C17 C21 #24 3 37 37 37 0.927 0.001 0.027 C9 C16 C21 C17 #20 3 37 37 37 -0.970 0.001 0.027 C17 C16 C21 C9 #12 37 37 37 3 0.940 0.001 0.027 C16 C17 C18 H17 #43 37 37 37 5 -0.122 0.000 0.015 C16 C17 H17 C18 #21 37 37 5 37 0.122 0.000 0.015 C18 C17 H17 C16 #19 37 37 5 37 -0.121 0.000 0.015 C17 C18 C19 H18 #44 37 37 37 5 -0.309 0.000 0.015 C17 C18 H18 C19 #22 37 37 5 37 0.308 0.000 0.015 C19 C18 H18 C17 #20 37 37 5 37 -0.309 0.000 0.015 C18 C19 C20 H19 #45 37 37 37 5 -0.502 0.000 0.015 C18 C19 H19 C20 #23 37 37 5 37 0.501 0.000 0.015 C20 C19 H19 C18 #21 37 37 5 37 -0.502 0.000 0.015 C19 C20 C21 H20 #46 37 37 37 5 -0.484 0.000 0.015 C19 C20 H20 C21 #24 37 37 5 37 0.481 0.000 0.015 C21 C20 H20 C19 #22 37 37 5 37 -0.485 0.000 0.015 C16 C21 C20 H21 #47 37 37 37 5 1.031 0.000 0.015 C16 C21 H21 C20 #23 37 37 5 37 -1.051 0.000 0.015 C20 C21 H21 C16 #19 37 37 5 37 1.013 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1882 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O4 C6 #9 N1 #3 C2 6 57 55 1 0 -1.901 0.011 0.000 10.000 0.000 O4 C6 #9 N1 #3 C3 6 57 55 1 0 -177.472 0.019 0.000 10.000 0.000 O4 C6 #9 N2 #4 C4 6 57 55 1 0 -174.226 0.101 0.000 10.000 0.000 O4 C6 #9 N2 #4 C5 6 57 55 1 0 6.750 0.138 0.000 10.000 0.000 O4 C7 #10 C8 #11 C9 6 2 2 3 0 -172.795 0.189 0.000 12.000 0.000 O4 C7 #10 C8 #11 H8 6 2 2 5 0 2.090 0.016 0.000 12.000 0.000 O4 C7 #10 C10 #13 C11 6 2 37 37 1 -115.091 1.640 0.000 2.000 0.000 O4 C7 #10 C10 #13 C15 6 2 37 37 1 62.680 1.579 0.000 2.000 0.000 O5 C9 #12 C8 #11 C7 7 3 2 2 1 48.942 1.425 0.362 1.978 0.000 O5 C9 #12 C8 #11 H8 7 3 2 5 1 -126.326 1.328 0.000 2.046 0.000 O5 C9 #12 C16 #19 C17 7 3 37 37 1 11.739 0.093 0.000 2.256 0.000 O5 C9 #12 C16 #19 C21 7 3 37 37 1 -167.161 0.111 0.000 2.256 0.000 N1 C6 #9 O4 #1 C7 55 57 6 2 0 -98.729 3.517 0.000 3.600 0.000 N1 C6 #9 N2 #4 C4 55 57 55 1 0 6.605 -0.267 -0.428 12.044 0.000 N1 C6 #9 N2 #4 C5 55 57 55 1 0 -172.418 0.208 -0.428 12.044 0.000 N2 C6 #9 O4 #1 C7 55 57 6 2 0 81.979 3.530 0.000 3.600 0.000 N2 C6 #9 N1 #3 C2 55 57 55 1 0 177.277 0.027 -0.428 12.044 0.000 N2 C6 #9 N1 #3 C3 55 57 55 1 0 1.705 -0.417 -0.428 12.044 0.000 C2 N1 #3 C3 #6 H31 1 55 1 5 0 115.410 0.000 0.000 0.000 0.000 C2 N1 #3 C3 #6 H32 1 55 1 5 0 -3.020 0.000 0.000 0.000 0.000 C2 N1 #3 C3 #6 H33 1 55 1 5 0 -121.399 0.000 0.000 0.000 0.000 C3 N1 #3 C2 #5 H22 1 55 1 5 0 -113.683 0.000 0.000 0.000 0.000 C3 N1 #3 C2 #5 H23 1 55 1 5 0 124.716 0.000 0.000 0.000 0.000 C3 N1 #3 C2 #5 H24 1 55 1 5 0 5.658 0.000 0.000 0.000 0.000 C4 N2 #4 C5 #8 H51 1 55 1 5 0 -23.998 0.000 0.000 0.000 0.000 C4 N2 #4 C5 #8 H52 1 55 1 5 0 95.733 0.000 0.000 0.000 0.000 C4 N2 #4 C5 #8 H53 1 55 1 5 0 -141.866 0.000 0.000 0.000 0.000 C5 N2 #4 C4 #7 H41 1 55 1 5 0 106.335 0.000 0.000 0.000 0.000 C5 N2 #4 C4 #7 H42 1 55 1 5 0 -12.835 0.000 0.000 0.000 0.000 C5 N2 #4 C4 #7 H43 1 55 1 5 0 -130.250 0.000 0.000 0.000 0.000 C6 O4 #1 C7 #10 C8 57 6 2 2 0 2.451 0.006 0.000 3.100 0.000 C6 O4 #1 C7 #10 C10 57 6 2 37 2 -179.364 0.000 0.000 3.600 0.000 C6 N1 #3 C2 #5 H22 57 55 1 5 0 70.304 -0.058 0.000 -0.058 -0.092 C6 N1 #3 C2 #5 H23 57 55 1 5 0 -51.297 -0.040 0.000 -0.058 -0.092 C6 N1 #3 C2 #5 H24 57 55 1 5 0 -170.355 -0.007 0.000 -0.058 -0.092 C6 N1 #3 C3 #6 H31 57 55 1 5 0 -68.922 -0.055 0.000 -0.058 -0.092 C6 N1 #3 C3 #6 H32 57 55 1 5 0 172.647 -0.004 0.000 -0.058 -0.092 C6 N1 #3 C3 #6 H33 57 55 1 5 0 54.268 -0.040 0.000 -0.058 -0.092 C6 N2 #4 C4 #7 H41 57 55 1 5 0 -72.728 -0.063 0.000 -0.058 -0.092 C6 N2 #4 C4 #7 H42 57 55 1 5 0 168.102 -0.011 0.000 -0.058 -0.092 C6 N2 #4 C4 #7 H43 57 55 1 5 0 50.687 -0.040 0.000 -0.058 -0.092 C6 N2 #4 C5 #8 H51 57 55 1 5 0 155.132 -0.044 0.000 -0.058 -0.092 C6 N2 #4 C5 #8 H52 57 55 1 5 0 -85.137 -0.092 0.000 -0.058 -0.092 C6 N2 #4 C5 #8 H53 57 55 1 5 0 37.264 -0.050 0.000 -0.058 -0.092 C7 C8 #11 C9 #12 C16 2 2 3 37 1 -135.618 1.223 0.000 2.500 0.000 C7 C10 #13 C11 #14 C12 2 37 37 37 0 178.389 0.006 0.000 7.000 0.000 C7 C10 #13 C11 #14 H11 2 37 37 5 0 -2.002 0.009 0.000 7.000 0.000 C7 C10 #13 C15 #18 C14 2 37 37 37 0 -178.374 0.006 0.000 7.000 0.000 C7 C10 #13 C15 #18 H15 2 37 37 5 0 2.674 0.015 0.000 7.000 0.000 C8 C7 #10 C10 #13 C11 2 2 37 37 1 63.108 1.229 0.000 1.542 0.434 C8 C7 #10 C10 #13 C15 2 2 37 37 1 -119.120 1.611 0.000 1.542 0.434 C8 C9 #12 C16 #19 C17 2 3 37 37 1 -163.639 0.198 0.000 2.500 0.000 C8 C9 #12 C16 #19 C21 2 3 37 37 1 17.461 0.225 0.000 2.500 0.000 C9 C8 #11 C7 #10 C10 3 2 2 37 0 9.232 0.309 0.000 12.000 0.000 C9 C16 #19 C17 #20 C18 3 37 37 37 0 -179.830 0.000 0.000 7.000 0.000 C9 C16 #19 C17 #20 H17 3 37 37 5 0 0.029 0.000 0.000 7.000 0.000 C9 C16 #19 C21 #24 C20 3 37 37 37 0 179.729 0.000 0.000 7.000 0.000 C9 C16 #19 C21 #24 H21 3 37 37 5 0 0.943 0.002 0.000 7.000 0.000 C10 C7 #10 C8 #11 H8 37 2 2 5 0 -175.882 0.062 0.000 12.000 0.000 C10 C11 #14 C12 #15 C13 37 37 37 37 0 -0.318 0.000 0.000 7.000 0.000 C10 C11 #14 C12 #15 H12 37 37 37 5 0 179.215 0.001 0.000 7.000 0.000 C10 C15 #18 C14 #17 C13 37 37 37 37 0 0.282 0.000 0.000 7.000 0.000 C10 C15 #18 C14 #17 H14 37 37 37 5 0 -179.124 0.002 0.000 7.000 0.000 C11 C10 #13 C15 #18 C14 37 37 37 37 0 -0.568 0.001 0.000 7.000 0.000 C11 C10 #13 C15 #18 H15 37 37 37 5 0 -179.520 0.000 0.000 7.000 0.000 C11 C12 #15 C13 #16 C14 37 37 37 37 0 0.024 0.000 0.000 7.000 0.000 C11 C12 #15 C13 #16 H13 37 37 37 5 0 179.486 0.001 0.000 7.000 0.000 C12 C11 #14 C10 #13 C15 37 37 37 37 0 0.586 0.001 0.000 7.000 0.000 C12 C13 #16 C14 #17 C15 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C12 C13 #16 C14 #17 H14 37 37 37 5 0 179.403 0.001 0.000 7.000 0.000 C13 C12 #15 C11 #14 H11 37 37 37 5 0 -179.937 0.000 0.000 7.000 0.000 C13 C14 #17 C15 #18 H15 37 37 37 5 0 179.258 0.001 0.000 7.000 0.000 C14 C13 #16 C12 #15 H12 37 37 37 5 0 -179.511 0.001 0.000 7.000 0.000 C15 C10 #13 C11 #14 H11 37 37 37 5 0 -179.805 0.000 0.000 7.000 0.000 C15 C14 #17 C13 #16 H13 37 37 37 5 0 -179.468 0.001 0.000 7.000 0.000 C16 C9 #12 C8 #11 H8 37 3 2 5 1 49.113 1.429 0.000 2.500 0.000 C16 C17 #20 C18 #21 C19 37 37 37 37 0 0.347 0.000 0.000 7.000 0.000 C16 C17 #20 C18 #21 H18 37 37 37 5 0 179.991 0.000 0.000 7.000 0.000 C16 C21 #24 C20 #23 C19 37 37 37 37 0 -0.248 0.000 0.000 7.000 0.000 C16 C21 #24 C20 #23 H20 37 37 37 5 0 -179.687 0.000 0.000 7.000 0.000 C17 C16 #19 C21 #24 C20 37 37 37 37 0 0.843 0.002 0.000 7.000 0.000 C17 C16 #19 C21 #24 H21 37 37 37 5 0 -177.943 0.009 0.000 7.000 0.000 C17 C18 #21 C19 #22 C20 37 37 37 37 0 0.257 0.000 0.000 7.000 0.000 C17 C18 #21 C19 #22 H19 37 37 37 5 0 179.679 0.000 0.000 7.000 0.000 C18 C17 #20 C16 #19 C21 37 37 37 37 0 -0.895 0.002 0.000 7.000 0.000 C18 C19 #22 C20 #23 C21 37 37 37 37 0 -0.306 0.000 0.000 7.000 0.000 C18 C19 #22 C20 #23 H20 37 37 37 5 0 179.137 0.002 0.000 7.000 0.000 C19 C18 #21 C17 #20 H17 37 37 37 5 0 -179.513 0.001 0.000 7.000 0.000 C19 C20 #23 C21 #24 H21 37 37 37 5 0 178.582 0.004 0.000 7.000 0.000 C20 C19 #22 C18 #21 H18 37 37 37 5 0 -179.386 0.001 0.000 7.000 0.000 C21 C16 #19 C17 #20 H17 37 37 37 5 0 178.964 0.002 0.000 7.000 0.000 C21 C20 #23 C19 #22 H19 37 37 37 5 0 -179.726 0.000 0.000 7.000 0.000 H11 C11 #14 C12 #15 H12 5 37 37 5 0 -0.404 0.000 0.000 7.000 0.000 H12 C12 #15 C13 #16 H13 5 37 37 5 0 -0.049 0.000 0.000 7.000 0.000 H13 C13 #16 C14 #17 H14 5 37 37 5 0 -0.059 0.000 0.000 7.000 0.000 H14 C14 #17 C15 #18 H15 5 37 37 5 0 -0.149 0.000 0.000 7.000 0.000 H17 C17 #20 C18 #21 H18 5 37 37 5 0 0.131 0.000 0.000 7.000 0.000 H18 C18 #21 C19 #22 H19 5 37 37 5 0 0.035 0.000 0.000 7.000 0.000 H19 C19 #22 C20 #23 H20 5 37 37 5 0 -0.282 0.000 0.000 7.000 0.000 H20 C20 #23 C21 #24 H21 5 37 37 5 0 -0.857 0.002 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 19.1061 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.954 53.305 112.411 -59.106 -58.386 19.035 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 O4 #1 2.612 2.687 4.140 -1.453 -9.833 3.771 0.068 C2 #5 N2 #4 3.733 -0.067 0.091 -0.158 -26.857 3.819 0.068 C3 #6 O4 #1 3.669 -0.066 0.096 -0.162 -7.038 3.771 0.068 C3 #6 N2 #4 3.059 0.396 0.971 -0.575 -32.675 3.819 0.068 C4 #7 O4 #1 3.681 -0.067 0.092 -0.159 -7.015 3.771 0.068 C4 #7 N1 #3 3.065 0.383 0.952 -0.569 -32.616 3.819 0.068 C4 #7 C2 #5 4.542 -0.043 0.010 -0.053 17.326 3.938 0.068 C4 #7 C3 #6 2.977 0.948 1.777 -0.829 26.282 3.938 0.068 C5 #8 O4 #1 2.668 2.135 3.405 -1.269 -9.630 3.771 0.068 C5 #8 N1 #3 3.742 -0.067 0.088 -0.156 -26.796 3.819 0.068 C5 #8 C3 #6 4.533 -0.043 0.011 -0.054 17.362 3.938 0.068 C7 #10 O5 #2 2.975 0.796 1.518 -0.722 -2.266 3.916 0.061 C7 #10 N1 #3 3.212 0.320 0.832 -0.513 -3.073 3.975 0.064 C7 #10 N2 #4 3.097 0.585 1.233 -0.648 -3.185 3.975 0.064 C7 #10 C2 #5 3.350 0.237 0.712 -0.475 2.309 4.075 0.067 C7 #10 C3 #6 4.582 -0.047 0.014 -0.062 1.695 4.075 0.067 C7 #10 C4 #7 4.438 -0.054 0.022 -0.076 1.749 4.075 0.067 C7 #10 C5 #8 3.198 0.541 1.181 -0.640 2.417 4.075 0.067 C8 #11 N1 #3 3.541 -0.002 0.271 -0.273 10.451 3.975 0.064 C8 #11 N2 #4 3.337 0.141 0.542 -0.401 11.079 3.975 0.064 C8 #11 C2 #5 3.854 -0.057 0.135 -0.192 -5.647 4.075 0.067 C8 #11 C3 #6 4.676 -0.043 0.011 -0.054 -4.664 4.075 0.067 C8 #11 C4 #7 4.396 -0.056 0.025 -0.081 -4.958 4.075 0.067 C8 #11 C5 #8 3.571 0.026 0.341 -0.314 -6.087 4.075 0.067 C8 #11 C6 #9 2.867 2.093 3.332 -1.239 -9.804 4.055 0.066 C9 #12 O4 #1 3.793 -0.067 0.069 -0.136 -6.531 3.799 0.067 C9 #12 C6 #9 4.346 -0.052 0.019 -0.071 30.023 3.938 0.068 C10 #13 O5 #2 3.045 0.572 1.195 -0.622 -1.737 3.916 0.061 C10 #13 N1 #3 4.415 -0.048 0.016 -0.064 -1.760 3.975 0.064 C10 #13 N2 #4 4.354 -0.051 0.020 -0.071 -1.785 3.975 0.064 C10 #13 C2 #5 4.209 -0.064 0.044 -0.108 1.084 4.075 0.067 C10 #13 C5 #8 4.139 -0.066 0.054 -0.120 1.102 4.075 0.067 C10 #13 C6 #9 3.653 -0.018 0.243 -0.261 1.618 4.055 0.066 C10 #13 C9 #12 2.979 1.529 2.577 -1.048 1.096 4.095 0.067 C11 #14 O4 #1 3.432 0.034 0.340 -0.306 2.303 3.936 0.063 C11 #14 O5 #2 3.463 0.008 0.279 -0.271 8.081 3.916 0.061 C11 #14 C2 #5 4.540 -0.049 0.016 -0.065 -5.313 4.075 0.067 C11 #14 C6 #9 4.652 -0.043 0.011 -0.054 -8.971 4.055 0.066 C11 #14 C8 #11 3.181 0.908 1.720 -0.812 1.568 4.193 0.068 C11 #14 C9 #12 3.304 0.342 0.881 -0.539 -6.971 4.095 0.067 C12 #15 O5 #2 4.311 -0.047 0.017 -0.065 6.511 3.916 0.061 C12 #15 C7 #10 3.781 -0.020 0.246 -0.266 -0.471 4.193 0.068 C12 #15 C8 #11 4.509 -0.058 0.026 -0.084 1.482 4.193 0.068 C12 #15 C9 #12 4.428 -0.056 0.024 -0.080 -5.221 4.095 0.067 C13 #16 C7 #10 4.279 -0.066 0.052 -0.119 -0.556 4.193 0.068 C13 #16 C10 #13 2.805 3.821 5.631 -1.809 -0.372 4.193 0.068 C14 #17 O4 #1 4.291 -0.051 0.020 -0.071 2.464 3.936 0.063 C14 #17 O5 #2 4.454 -0.041 0.011 -0.052 6.304 3.916 0.061 C14 #17 C7 #10 3.779 -0.019 0.248 -0.267 -0.471 4.193 0.068 C14 #17 C8 #11 4.779 -0.045 0.012 -0.057 1.399 4.193 0.068 C14 #17 C11 #14 2.789 4.045 5.923 -1.878 1.974 4.193 0.068 C15 #18 O4 #1 2.999 0.787 1.517 -0.729 2.630 3.936 0.063 C15 #18 O5 #2 3.640 -0.043 0.153 -0.196 7.695 3.916 0.061 C15 #18 C5 #8 4.095 -0.066 0.062 -0.129 -5.882 4.075 0.067 C15 #18 C6 #9 4.276 -0.060 0.033 -0.093 -9.751 4.055 0.066 C15 #18 C8 #11 3.554 0.115 0.513 -0.398 1.406 4.193 0.068 C15 #18 C9 #12 3.957 -0.064 0.103 -0.167 -5.835 4.095 0.067 C15 #18 C12 #15 2.790 4.030 5.903 -1.873 1.973 4.193 0.068 C16 #19 C7 #10 3.694 0.017 0.326 -0.310 0.277 4.193 0.068 C16 #19 C10 #13 4.205 -0.068 0.065 -0.133 0.191 4.193 0.068 C16 #19 C11 #14 4.154 -0.068 0.076 -0.144 -1.021 4.193 0.068 C17 #20 O5 #2 2.803 1.675 2.731 -1.055 7.462 3.916 0.061 C17 #20 C8 #11 3.804 -0.027 0.229 -0.256 1.314 4.193 0.068 C18 #21 O5 #2 4.196 -0.053 0.025 -0.077 6.687 3.916 0.061 C18 #21 C9 #12 3.770 -0.041 0.189 -0.230 -4.590 4.095 0.067 C19 #22 C9 #12 4.287 -0.062 0.037 -0.099 -5.391 4.095 0.067 C19 #22 C16 #19 2.800 3.893 5.724 -1.831 -1.130 4.193 0.068 C20 #23 C8 #11 4.359 -0.064 0.041 -0.105 1.532 4.193 0.068 C20 #23 C9 #12 3.807 -0.048 0.167 -0.215 -4.546 4.095 0.067 C20 #23 C17 #20 2.790 4.030 5.903 -1.873 1.973 4.193 0.068 C21 #24 O5 #2 3.633 -0.042 0.156 -0.198 5.781 3.916 0.061 C21 #24 C7 #10 4.049 -0.065 0.106 -0.170 -0.587 4.193 0.068 C21 #24 C8 #11 2.970 2.109 3.369 -1.260 1.678 4.193 0.068 C21 #24 C10 #13 4.729 -0.047 0.014 -0.062 -0.296 4.193 0.068 C21 #24 C11 #14 4.530 -0.057 0.025 -0.082 1.631 4.193 0.068 C21 #24 C18 #21 2.795 3.962 5.814 -1.852 1.970 4.193 0.068 H22 #25 O4 #1 2.705 0.154 0.424 -0.270 0.000 3.325 0.035 H22 #25 C3 #6 3.177 0.005 0.132 -0.126 0.000 3.599 0.028 H22 #25 C6 #9 2.797 0.234 0.511 -0.277 0.000 3.563 0.029 H22 #25 C7 #10 2.956 0.222 0.470 -0.247 0.000 3.793 0.025 H22 #25 C8 #11 3.259 0.027 0.159 -0.132 0.000 3.793 0.025 H22 #25 C10 #13 3.768 -0.025 0.027 -0.051 0.000 3.793 0.025 H22 #25 C11 #14 3.879 -0.024 0.018 -0.042 0.000 3.793 0.025 H23 #26 O4 #1 2.481 0.586 1.056 -0.469 0.000 3.325 0.035 H23 #26 C3 #6 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028 H23 #26 C6 #9 2.677 0.437 0.803 -0.366 0.000 3.563 0.029 H23 #26 C7 #10 3.376 -0.001 0.104 -0.105 0.000 3.793 0.025 H23 #26 C10 #13 3.924 -0.023 0.016 -0.039 0.000 3.793 0.025 H24 #27 C3 #6 2.539 0.912 1.446 -0.535 0.000 3.599 0.028 H24 #27 C6 #9 3.341 -0.023 0.065 -0.088 0.000 3.563 0.029 H31 #28 N2 #4 3.183 -0.025 0.078 -0.103 0.000 3.409 0.033 H31 #28 C2 #5 3.193 0.001 0.124 -0.122 0.000 3.599 0.028 H31 #28 C4 #7 2.811 0.246 0.524 -0.278 0.000 3.599 0.028 H31 #28 C6 #9 2.883 0.139 0.367 -0.227 0.000 3.563 0.029 H32 #29 C2 #5 2.530 0.948 1.495 -0.547 0.000 3.599 0.028 H32 #29 C6 #9 3.384 -0.025 0.055 -0.081 0.000 3.563 0.029 H32 #29 H24 #27 2.088 0.728 1.148 -0.420 0.000 2.970 0.022 H33 #30 N2 #4 3.027 0.001 0.143 -0.142 0.000 3.409 0.033 H33 #30 C2 #5 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028 H33 #30 C4 #7 2.706 0.423 0.779 -0.356 0.000 3.599 0.028 H33 #30 C6 #9 2.799 0.231 0.506 -0.275 0.000 3.563 0.029 H41 #31 N1 #3 3.213 -0.027 0.069 -0.097 0.000 3.409 0.033 H41 #31 C3 #6 2.843 0.207 0.466 -0.259 0.000 3.599 0.028 H41 #31 C5 #8 3.118 0.022 0.165 -0.143 0.000 3.599 0.028 H41 #31 C6 #9 2.912 0.115 0.329 -0.213 0.000 3.563 0.029 H41 #31 H31 #28 2.925 -0.021 0.026 -0.048 0.000 2.970 0.022 H41 #31 H33 #30 2.187 0.424 0.737 -0.312 0.000 2.970 0.022 H42 #32 C5 #8 2.510 1.033 1.608 -0.575 0.000 3.599 0.028 H42 #32 C6 #9 3.376 -0.025 0.057 -0.082 0.000 3.563 0.029 H43 #33 N1 #3 3.019 0.003 0.148 -0.145 0.000 3.409 0.033 H43 #33 C3 #6 2.685 0.469 0.843 -0.374 0.000 3.599 0.028 H43 #33 C5 #8 3.278 -0.013 0.090 -0.103 0.000 3.599 0.028 H43 #33 C6 #9 2.783 0.252 0.538 -0.286 0.000 3.563 0.029 H43 #33 H31 #28 2.138 0.556 0.917 -0.361 0.000 2.970 0.022 H43 #33 H33 #30 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022 H51 #34 C4 #7 2.543 0.895 1.424 -0.529 0.000 3.599 0.028 H51 #34 C6 #9 3.314 -0.021 0.072 -0.092 0.000 3.563 0.029 H51 #34 H41 #31 3.012 -0.021 0.018 -0.039 0.000 2.970 0.022 H51 #34 H42 #32 2.181 0.439 0.756 -0.318 0.000 2.970 0.022 H52 #35 O4 #1 2.937 0.006 0.164 -0.158 0.000 3.325 0.035 H52 #35 C4 #7 3.031 0.057 0.228 -0.171 0.000 3.599 0.028 H52 #35 C6 #9 2.920 0.109 0.319 -0.210 0.000 3.563 0.029 H52 #35 C7 #10 2.963 0.215 0.459 -0.244 0.000 3.793 0.025 H52 #35 C8 #11 3.040 0.141 0.348 -0.207 0.000 3.793 0.025 H52 #35 C9 #12 3.886 -0.024 0.011 -0.035 0.000 3.633 0.027 H52 #35 C10 #13 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025 H52 #35 C15 #18 3.907 -0.024 0.017 -0.041 0.000 3.793 0.025 H52 #35 H42 #32 2.905 -0.021 0.029 -0.050 0.000 2.970 0.022 H53 #36 O4 #1 2.419 0.805 1.358 -0.553 0.000 3.325 0.035 H53 #36 C4 #7 3.340 -0.020 0.072 -0.091 0.000 3.599 0.028 H53 #36 C6 #9 2.630 0.549 0.959 -0.410 0.000 3.563 0.029 H53 #36 C7 #10 3.076 0.114 0.305 -0.191 0.000 3.793 0.025 H53 #36 C8 #11 3.826 -0.024 0.022 -0.046 0.000 3.793 0.025 H53 #36 C10 #13 3.690 -0.024 0.035 -0.059 0.000 3.793 0.025 H53 #36 C15 #18 3.393 -0.003 0.098 -0.102 0.000 3.793 0.025 H8 #37 O4 #1 2.730 0.129 0.383 -0.254 -2.885 3.325 0.035 H8 #37 O5 #2 3.137 -0.033 0.064 -0.097 -6.683 3.280 0.036 H8 #37 N1 #3 3.148 -0.021 0.089 -0.110 -12.979 3.409 0.033 H8 #37 N2 #4 2.950 0.027 0.195 -0.168 -13.838 3.409 0.033 H8 #37 C2 #5 3.747 -0.026 0.017 -0.043 6.422 3.599 0.028 H8 #37 C4 #7 3.715 -0.027 0.019 -0.046 6.476 3.599 0.028 H8 #37 C5 #8 3.506 -0.027 0.039 -0.067 6.858 3.599 0.028 H8 #37 C6 #9 2.630 0.551 0.962 -0.411 15.741 3.563 0.029 H8 #37 C10 #13 3.483 -0.014 0.072 -0.086 0.300 3.793 0.025 H8 #37 C16 #19 2.820 0.429 0.764 -0.335 1.122 3.793 0.025 H8 #37 C21 #24 2.944 0.236 0.490 -0.254 -2.495 3.793 0.025 H8 #37 H52 #35 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022 H11 #38 C7 #10 2.734 0.624 1.032 -0.408 0.648 3.793 0.025 H11 #38 C8 #11 3.089 0.106 0.292 -0.187 -2.152 3.793 0.025 H11 #38 C9 #12 3.166 0.016 0.150 -0.134 7.270 3.633 0.027 H11 #38 C13 #16 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H11 #38 C14 #17 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H11 #38 C15 #18 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H11 #38 C16 #19 3.657 -0.023 0.039 -0.062 1.158 3.793 0.025 H11 #38 C21 #24 3.762 -0.025 0.027 -0.052 -1.960 3.793 0.025 H12 #39 C10 #13 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025 H12 #39 C14 #17 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H12 #39 C15 #18 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H12 #39 H11 #38 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H13 #40 C10 #13 3.893 -0.024 0.018 -0.041 0.359 3.793 0.025 H13 #40 C11 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #40 C15 #18 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #40 H12 #39 2.478 0.055 0.196 -0.140 2.217 2.970 0.022 H14 #41 C10 #13 3.413 -0.006 0.092 -0.098 0.306 3.793 0.025 H14 #41 C11 #14 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H14 #41 C12 #15 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H14 #41 H13 #40 2.477 0.056 0.196 -0.140 2.217 2.970 0.022 H15 #42 O4 #1 2.938 0.006 0.163 -0.158 -3.579 3.325 0.035 H15 #42 C5 #8 3.323 -0.018 0.076 -0.094 7.228 3.599 0.028 H15 #42 C7 #10 2.727 0.644 1.059 -0.415 0.650 3.793 0.025 H15 #42 C8 #11 3.743 -0.024 0.029 -0.054 -1.781 3.793 0.025 H15 #42 C11 #14 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H15 #42 C12 #15 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H15 #42 C13 #16 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H15 #42 H53 #36 2.543 0.026 0.145 -0.118 0.000 2.970 0.022 H15 #42 H14 #41 2.463 0.063 0.209 -0.146 2.230 2.970 0.022 H17 #43 O5 #2 2.504 0.442 0.858 -0.415 -11.115 3.280 0.036 H17 #43 C9 #12 2.679 0.530 0.924 -0.394 6.425 3.633 0.027 H17 #43 C19 #22 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H17 #43 C20 #23 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H17 #43 C21 #24 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025 H18 #44 C16 #19 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025 H18 #44 C20 #23 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025 H18 #44 C21 #24 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H18 #44 H17 #43 2.470 0.059 0.202 -0.143 2.223 2.970 0.022 H19 #45 C16 #19 3.888 -0.024 0.018 -0.042 1.090 3.793 0.025 H19 #45 C17 #20 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H19 #45 C21 #24 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H19 #45 H18 #44 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H20 #46 C16 #19 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025 H20 #46 C17 #20 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H20 #46 C18 #21 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H20 #46 H19 #45 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H21 #47 C7 #10 3.565 -0.020 0.054 -0.074 0.665 3.793 0.025 H21 #47 C8 #11 2.666 0.832 1.312 -0.479 -2.487 3.793 0.025 H21 #47 C9 #12 2.793 0.304 0.606 -0.301 6.167 3.633 0.027 H21 #47 C17 #20 3.417 -0.007 0.090 -0.097 -1.617 3.793 0.025 H21 #47 C18 #21 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H21 #47 C19 #22 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025 H21 #47 H22 #25 3.140 -0.019 0.010 -0.030 0.000 2.970 0.022 H21 #47 H8 #37 2.541 0.027 0.147 -0.119 2.884 2.970 0.022 H21 #47 H20 #46 2.459 0.066 0.213 -0.147 2.234 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRANS-3,5-DI-T-BUTYL-1,2,3,5-DIAZADIPHOSPHOLANE 981051412 New Structure Name/Conformational Index: DUYRAQ RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 P P2 #2 P N1 #3 NR H1 #4 HNR N2 #5 NR H2 #6 HNR C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 CR C5 #11 CR C6 #12 CR C7 #13 CR C8 #14 CR C9 #15 CR H11 #16 HC H12 #17 HC H31 #18 HC H32 #19 HC H33 #20 HC H41 #21 HC H42 #22 HC H43 #23 HC H51 #24 HC H52 #25 HC H53 #26 HC H71 #27 HC H72 #28 HC H73 #29 HC H81 #30 HC H82 #31 HC H83 #32 HC H91 #33 HC H92 #34 HC H93 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 26 P2 #2 26 N1 #3 8 H1 #4 23 N2 #5 8 H2 #6 23 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 1 C5 #11 1 C6 #12 1 C7 #13 1 C8 #14 1 C9 #15 1 H11 #16 5 H12 #17 5 H31 #18 5 H32 #19 5 H33 #20 5 H41 #21 5 H42 #22 5 H43 #23 5 H51 #24 5 H52 #25 5 H53 #26 5 H71 #27 5 H72 #28 5 H73 #29 5 H81 #30 5 H82 #31 5 H83 #32 5 H91 #33 5 H92 #34 5 H93 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 P2 #2 0.000 N1 #3 0.000 H1 #4 0.000 N2 #5 0.000 H2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H11 #16 0.000 H12 #17 0.000 H31 #18 0.000 H32 #19 0.000 H33 #20 0.000 H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H71 #27 0.000 H72 #28 0.000 H73 #29 0.000 H81 #30 0.000 H82 #31 0.000 H83 #32 0.000 H91 #33 0.000 H92 #34 0.000 H93 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 -0.223 P2 #2 -0.223 N1 #3 -0.471 H1 #4 0.360 N2 #5 -0.471 H2 #6 0.360 C1 #7 0.334 C2 #8 0.167 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.167 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H11 #16 0.000 H12 #17 0.000 H31 #18 0.000 H32 #19 0.000 H33 #20 0.000 H41 #21 0.000 H42 #22 0.000 H43 #23 0.000 H51 #24 0.000 H52 #25 0.000 H53 #26 0.000 H71 #27 0.000 H72 #28 0.000 H73 #29 0.000 H81 #30 0.000 H82 #31 0.000 H83 #32 0.000 H91 #33 0.000 H92 #34 0.000 H93 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 65.03903 Bond Stretching 3.16839 Angle Bending 9.04572 Out-of-Plane Bending 0.00000 Stretch-Bend 1.07775 Bond Torsion Rotatable Bonds 0.68149 Ring Bonds 8.84544 Total Torsion 9.52693 Nonbonded vdW Repulsion 54.27060 vdW Attraction -34.77356 Net vdW 19.49705 Electrostatic 22.72319 RMS gradient = 2.01E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 N1 #3 26 8 0 1.695 1.699 -0.004 0.004 4.027 P1 #1 C1 #7 26 1 0 1.846 1.830 0.016 0.049 2.790 P1 #1 C2 #8 26 1 0 1.884 1.830 0.054 0.529 2.790 P2 #2 N2 #5 26 8 0 1.695 1.699 -0.004 0.004 4.027 P2 #2 C1 #7 26 1 0 1.846 1.830 0.016 0.049 2.790 P2 #2 C6 #12 26 1 0 1.884 1.830 0.054 0.531 2.790 N1 #3 H1 #4 8 23 0 1.024 1.019 0.005 0.011 6.490 N1 #3 N2 #5 8 8 0 1.430 1.420 0.010 0.022 3.264 N2 #5 H2 #6 8 23 0 1.024 1.019 0.005 0.011 6.490 C1 #7 H11 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #7 H12 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #8 C3 #9 1 1 0 1.545 1.508 0.037 0.381 4.258 C2 #8 C4 #10 1 1 0 1.534 1.508 0.026 0.201 4.258 C2 #8 C5 #11 1 1 0 1.544 1.508 0.036 0.366 4.258 C3 #9 H31 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #9 H32 #19 1 5 0 1.097 1.093 0.004 0.004 4.766 C3 #9 H33 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C4 #10 H41 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #10 H42 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #10 H43 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #11 H51 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #11 H52 #25 1 5 0 1.097 1.093 0.004 0.004 4.766 C5 #11 H53 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #12 C7 #13 1 1 0 1.534 1.508 0.026 0.201 4.258 C6 #12 C8 #14 1 1 0 1.544 1.508 0.036 0.366 4.258 C6 #12 C9 #15 1 1 0 1.544 1.508 0.036 0.379 4.258 C7 #13 H71 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #13 H72 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #13 H73 #29 1 5 0 1.097 1.093 0.004 0.006 4.766 C8 #14 H81 #30 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #14 H82 #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #14 H83 #32 1 5 0 1.097 1.093 0.004 0.004 4.766 C9 #15 H91 #33 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #15 H92 #34 1 5 0 1.097 1.093 0.004 0.004 4.766 C9 #15 H93 #35 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 3.1684 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 P1 #1 C1 8 26 1 0 97.047 96.331 0.716 0.014 1.263 N1 P1 #1 C2 8 26 1 0 101.884 96.331 5.553 0.821 1.263 C1 P1 #1 C2 1 26 1 0 104.680 98.054 6.626 0.996 1.085 N2 P2 #2 C1 8 26 1 0 97.050 96.331 0.719 0.014 1.263 N2 P2 #2 C6 8 26 1 0 101.882 96.331 5.551 0.820 1.263 C1 P2 #2 C6 1 26 1 0 104.674 98.054 6.620 0.994 1.085 P1 N1 #3 H1 26 8 23 0 111.230 110.959 0.271 0.001 0.553 P1 N1 #3 N2 26 8 8 0 116.867 110.816 6.051 0.805 1.047 H1 N1 #3 N2 23 8 8 0 109.661 108.917 0.744 0.010 0.792 P2 N2 #5 N1 26 8 8 0 116.863 110.816 6.047 0.804 1.047 P2 N2 #5 H2 26 8 23 0 111.221 110.959 0.262 0.001 0.553 N1 N2 #5 H2 8 8 23 0 109.666 108.917 0.749 0.010 0.792 P1 C1 #7 P2 26 1 26 0 109.250 118.700 -9.450 1.304 0.625 P1 C1 #7 H11 26 1 5 0 111.288 111.172 0.116 0.000 0.466 P1 C1 #7 H12 26 1 5 0 109.342 111.172 -1.830 0.035 0.466 P2 C1 #7 H11 26 1 5 0 109.339 111.172 -1.833 0.035 0.466 P2 C1 #7 H12 26 1 5 0 111.297 111.172 0.125 0.000 0.466 H11 C1 #7 H12 5 1 5 0 106.310 108.836 -2.526 0.073 0.516 P1 C2 #8 C3 26 1 1 0 108.199 109.879 -1.680 0.052 0.833 P1 C2 #8 C4 26 1 1 0 115.114 109.879 5.235 0.482 0.833 P1 C2 #8 C5 26 1 1 0 108.092 109.879 -1.787 0.059 0.833 C3 C2 #8 C4 1 1 1 0 108.579 109.608 -1.029 0.020 0.851 C3 C2 #8 C5 1 1 1 0 107.872 109.608 -1.736 0.057 0.851 C4 C2 #8 C5 1 1 1 0 108.766 109.608 -0.842 0.013 0.851 C2 C3 #9 H31 1 1 5 0 111.841 110.549 1.292 0.023 0.636 C2 C3 #9 H32 1 1 5 0 110.922 110.549 0.373 0.002 0.636 C2 C3 #9 H33 1 1 5 0 111.820 110.549 1.271 0.022 0.636 H31 C3 #9 H32 5 1 5 0 107.269 108.836 -1.567 0.028 0.516 H31 C3 #9 H33 5 1 5 0 107.578 108.836 -1.258 0.018 0.516 H32 C3 #9 H33 5 1 5 0 107.164 108.836 -1.672 0.032 0.516 C2 C4 #10 H41 1 1 5 0 112.440 110.549 1.891 0.049 0.636 C2 C4 #10 H42 1 1 5 0 112.194 110.549 1.645 0.037 0.636 C2 C4 #10 H43 1 1 5 0 110.602 110.549 0.053 0.000 0.636 H41 C4 #10 H42 5 1 5 0 108.151 108.836 -0.685 0.005 0.516 H41 C4 #10 H43 5 1 5 0 106.664 108.836 -2.172 0.054 0.516 H42 C4 #10 H43 5 1 5 0 106.459 108.836 -2.377 0.065 0.516 C2 C5 #11 H51 1 1 5 0 111.967 110.549 1.418 0.028 0.636 C2 C5 #11 H52 1 1 5 0 110.918 110.549 0.369 0.002 0.636 C2 C5 #11 H53 1 1 5 0 111.832 110.549 1.283 0.023 0.636 H51 C5 #11 H52 5 1 5 0 107.116 108.836 -1.720 0.034 0.516 H51 C5 #11 H53 5 1 5 0 107.532 108.836 -1.304 0.019 0.516 H52 C5 #11 H53 5 1 5 0 107.218 108.836 -1.618 0.030 0.516 P2 C6 #12 C7 26 1 1 0 115.110 109.879 5.231 0.481 0.833 P2 C6 #12 C8 26 1 1 0 108.091 109.879 -1.788 0.059 0.833 P2 C6 #12 C9 26 1 1 0 108.196 109.879 -1.683 0.052 0.833 C7 C6 #12 C8 1 1 1 0 108.769 109.608 -0.839 0.013 0.851 C7 C6 #12 C9 1 1 1 0 108.581 109.608 -1.027 0.020 0.851 C8 C6 #12 C9 1 1 1 0 107.877 109.608 -1.731 0.057 0.851 C6 C7 #13 H71 1 1 5 0 112.436 110.549 1.887 0.049 0.636 C6 C7 #13 H72 1 1 5 0 112.195 110.549 1.646 0.037 0.636 C6 C7 #13 H73 1 1 5 0 110.591 110.549 0.042 0.000 0.636 H71 C7 #13 H72 5 1 5 0 108.153 108.836 -0.683 0.005 0.516 H71 C7 #13 H73 5 1 5 0 106.669 108.836 -2.167 0.054 0.516 H72 C7 #13 H73 5 1 5 0 106.465 108.836 -2.371 0.065 0.516 C6 C8 #14 H81 1 1 5 0 111.829 110.549 1.280 0.023 0.636 C6 C8 #14 H82 1 1 5 0 111.968 110.549 1.419 0.028 0.636 C6 C8 #14 H83 1 1 5 0 110.914 110.549 0.365 0.002 0.636 H81 C8 #14 H82 5 1 5 0 107.535 108.836 -1.301 0.019 0.516 H81 C8 #14 H83 5 1 5 0 107.223 108.836 -1.613 0.030 0.516 H82 C8 #14 H83 5 1 5 0 107.116 108.836 -1.720 0.034 0.516 C6 C9 #15 H91 1 1 5 0 111.841 110.549 1.292 0.023 0.636 C6 C9 #15 H92 1 1 5 0 110.919 110.549 0.370 0.002 0.636 C6 C9 #15 H93 1 1 5 0 111.827 110.549 1.278 0.023 0.636 H91 C9 #15 H92 5 1 5 0 107.264 108.836 -1.572 0.028 0.516 H91 C9 #15 H93 5 1 5 0 107.574 108.836 -1.262 0.018 0.516 H92 C9 #15 H93 5 1 5 0 107.167 108.836 -1.669 0.032 0.516 TOTAL ANGLE STRAIN ENERGY = 9.0457 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 P1 #1 C1 8 26 1 0 97.047 0.716 -0.004 -0.002 0.300 C1 P1 #1 N1 1 26 8 0 97.047 0.716 0.016 0.009 0.300 N1 P1 #1 C2 8 26 1 0 101.884 5.553 -0.004 -0.015 0.300 C2 P1 #1 N1 1 26 8 0 101.884 5.553 0.054 0.227 0.300 C1 P1 #1 C2 1 26 1 0 104.680 6.626 0.016 0.080 0.300 C2 P1 #1 C1 1 26 1 0 104.680 6.626 0.054 0.270 0.300 N2 P2 #2 C1 8 26 1 0 97.050 0.719 -0.004 -0.002 0.300 C1 P2 #2 N2 1 26 8 0 97.050 0.719 0.016 0.009 0.300 N2 P2 #2 C6 8 26 1 0 101.882 5.551 -0.004 -0.015 0.300 C6 P2 #2 N2 1 26 8 0 101.882 5.551 0.054 0.227 0.300 C1 P2 #2 C6 1 26 1 0 104.674 6.620 0.016 0.079 0.300 C6 P2 #2 C1 1 26 1 0 104.674 6.620 0.054 0.271 0.300 P1 N1 #3 H1 26 8 23 0 111.230 0.271 -0.004 -0.001 0.350 H1 N1 #3 P1 23 8 26 0 111.230 0.271 0.005 0.000 0.050 P1 N1 #3 N2 26 8 8 0 116.867 6.051 -0.004 -0.027 0.500 N2 N1 #3 P1 8 8 26 0 116.867 6.051 0.010 0.044 0.300 H1 N1 #3 N2 23 8 8 0 109.661 0.744 0.005 0.001 0.100 N2 N1 #3 H1 8 8 23 0 109.661 0.744 0.010 0.005 0.300 P2 N2 #5 N1 26 8 8 0 116.863 6.047 -0.004 -0.027 0.500 N1 N2 #5 P2 8 8 26 0 116.863 6.047 0.010 0.044 0.300 P2 N2 #5 H2 26 8 23 0 111.221 0.262 -0.004 -0.001 0.350 H2 N2 #5 P2 23 8 26 0 111.221 0.262 0.005 0.000 0.050 N1 N2 #5 H2 8 8 23 0 109.666 0.749 0.010 0.006 0.300 H2 N2 #5 N1 23 8 8 0 109.666 0.749 0.005 0.001 0.100 P1 C1 #7 P2 26 1 26 0 109.250 -9.450 0.016 -0.189 0.500 P2 C1 #7 P1 26 1 26 0 109.250 -9.450 0.016 -0.189 0.500 P1 C1 #7 H11 26 1 5 0 111.288 0.116 0.016 0.002 0.350 H11 C1 #7 P1 5 1 26 0 111.288 0.116 0.000 0.000 0.050 P1 C1 #7 H12 26 1 5 0 109.342 -1.830 0.016 -0.026 0.350 H12 C1 #7 P1 5 1 26 0 109.342 -1.830 0.000 0.000 0.050 P2 C1 #7 H11 26 1 5 0 109.339 -1.833 0.016 -0.026 0.350 H11 C1 #7 P2 5 1 26 0 109.339 -1.833 0.000 0.000 0.050 P2 C1 #7 H12 26 1 5 0 111.297 0.125 0.016 0.002 0.350 H12 C1 #7 P2 5 1 26 0 111.297 0.125 0.000 0.000 0.050 H11 C1 #7 H12 5 1 5 0 106.310 -2.526 0.000 0.000 0.115 H12 C1 #7 H11 5 1 5 0 106.310 -2.526 0.000 0.000 0.115 P1 C2 #8 C3 26 1 1 0 108.199 -1.680 0.054 -0.114 0.500 C3 C2 #8 P1 1 1 26 0 108.199 -1.680 0.037 -0.046 0.300 P1 C2 #8 C4 26 1 1 0 115.114 5.235 0.054 0.356 0.500 C4 C2 #8 P1 1 1 26 0 115.114 5.235 0.026 0.104 0.300 P1 C2 #8 C5 26 1 1 0 108.092 -1.787 0.054 -0.122 0.500 C5 C2 #8 P1 1 1 26 0 108.092 -1.787 0.036 -0.048 0.300 C3 C2 #8 C4 1 1 1 0 108.579 -1.029 0.037 -0.019 0.206 C4 C2 #8 C3 1 1 1 0 108.579 -1.029 0.026 -0.014 0.206 C3 C2 #8 C5 1 1 1 0 107.872 -1.736 0.037 -0.033 0.206 C5 C2 #8 C3 1 1 1 0 107.872 -1.736 0.036 -0.032 0.206 C4 C2 #8 C5 1 1 1 0 108.766 -0.842 0.026 -0.011 0.206 C5 C2 #8 C4 1 1 1 0 108.766 -0.842 0.036 -0.016 0.206 C2 C3 #9 H31 1 1 5 0 111.841 1.292 0.037 0.027 0.227 H31 C3 #9 C2 5 1 1 0 111.841 1.292 0.004 0.001 0.070 C2 C3 #9 H32 1 1 5 0 110.922 0.373 0.037 0.008 0.227 H32 C3 #9 C2 5 1 1 0 110.922 0.373 0.004 0.000 0.070 C2 C3 #9 H33 1 1 5 0 111.820 1.271 0.037 0.026 0.227 H33 C3 #9 C2 5 1 1 0 111.820 1.271 0.003 0.001 0.070 H31 C3 #9 H32 5 1 5 0 107.269 -1.567 0.004 -0.002 0.115 H32 C3 #9 H31 5 1 5 0 107.269 -1.567 0.004 -0.002 0.115 H31 C3 #9 H33 5 1 5 0 107.578 -1.258 0.004 -0.001 0.115 H33 C3 #9 H31 5 1 5 0 107.578 -1.258 0.003 -0.001 0.115 H32 C3 #9 H33 5 1 5 0 107.164 -1.672 0.004 -0.002 0.115 H33 C3 #9 H32 5 1 5 0 107.164 -1.672 0.003 -0.002 0.115 C2 C4 #10 H41 1 1 5 0 112.440 1.891 0.026 0.028 0.227 H41 C4 #10 C2 5 1 1 0 112.440 1.891 0.001 0.000 0.070 C2 C4 #10 H42 1 1 5 0 112.194 1.645 0.026 0.025 0.227 H42 C4 #10 C2 5 1 1 0 112.194 1.645 0.002 0.000 0.070 C2 C4 #10 H43 1 1 5 0 110.602 0.053 0.026 0.001 0.227 H43 C4 #10 C2 5 1 1 0 110.602 0.053 0.004 0.000 0.070 H41 C4 #10 H42 5 1 5 0 108.151 -0.685 0.001 0.000 0.115 H42 C4 #10 H41 5 1 5 0 108.151 -0.685 0.002 0.000 0.115 H41 C4 #10 H43 5 1 5 0 106.664 -2.172 0.001 -0.001 0.115 H43 C4 #10 H41 5 1 5 0 106.664 -2.172 0.004 -0.003 0.115 H42 C4 #10 H43 5 1 5 0 106.459 -2.377 0.002 -0.001 0.115 H43 C4 #10 H42 5 1 5 0 106.459 -2.377 0.004 -0.003 0.115 C2 C5 #11 H51 1 1 5 0 111.967 1.418 0.036 0.029 0.227 H51 C5 #11 C2 5 1 1 0 111.967 1.418 0.003 0.001 0.070 C2 C5 #11 H52 1 1 5 0 110.918 0.369 0.036 0.008 0.227 H52 C5 #11 C2 5 1 1 0 110.918 0.369 0.004 0.000 0.070 C2 C5 #11 H53 1 1 5 0 111.832 1.283 0.036 0.026 0.227 H53 C5 #11 C2 5 1 1 0 111.832 1.283 0.004 0.001 0.070 H51 C5 #11 H52 5 1 5 0 107.116 -1.720 0.003 -0.001 0.115 H52 C5 #11 H51 5 1 5 0 107.116 -1.720 0.004 -0.002 0.115 H51 C5 #11 H53 5 1 5 0 107.532 -1.304 0.003 -0.001 0.115 H53 C5 #11 H51 5 1 5 0 107.532 -1.304 0.004 -0.001 0.115 H52 C5 #11 H53 5 1 5 0 107.218 -1.618 0.004 -0.002 0.115 H53 C5 #11 H52 5 1 5 0 107.218 -1.618 0.004 -0.002 0.115 P2 C6 #12 C7 26 1 1 0 115.110 5.231 0.054 0.357 0.500 C7 C6 #12 P2 1 1 26 0 115.110 5.231 0.026 0.104 0.300 P2 C6 #12 C8 26 1 1 0 108.091 -1.788 0.054 -0.122 0.500 C8 C6 #12 P2 1 1 26 0 108.091 -1.788 0.036 -0.048 0.300 P2 C6 #12 C9 26 1 1 0 108.196 -1.683 0.054 -0.115 0.500 C9 C6 #12 P2 1 1 26 0 108.196 -1.683 0.036 -0.046 0.300 C7 C6 #12 C8 1 1 1 0 108.769 -0.839 0.026 -0.011 0.206 C8 C6 #12 C7 1 1 1 0 108.769 -0.839 0.036 -0.016 0.206 C7 C6 #12 C9 1 1 1 0 108.581 -1.027 0.026 -0.014 0.206 C9 C6 #12 C7 1 1 1 0 108.581 -1.027 0.036 -0.019 0.206 C8 C6 #12 C9 1 1 1 0 107.877 -1.731 0.036 -0.032 0.206 C9 C6 #12 C8 1 1 1 0 107.877 -1.731 0.036 -0.033 0.206 C6 C7 #13 H71 1 1 5 0 112.436 1.887 0.026 0.028 0.227 H71 C7 #13 C6 5 1 1 0 112.436 1.887 0.001 0.000 0.070 C6 C7 #13 H72 1 1 5 0 112.195 1.646 0.026 0.025 0.227 H72 C7 #13 C6 5 1 1 0 112.195 1.646 0.001 0.000 0.070 C6 C7 #13 H73 1 1 5 0 110.591 0.042 0.026 0.001 0.227 H73 C7 #13 C6 5 1 1 0 110.591 0.042 0.004 0.000 0.070 H71 C7 #13 H72 5 1 5 0 108.153 -0.683 0.001 0.000 0.115 H72 C7 #13 H71 5 1 5 0 108.153 -0.683 0.001 0.000 0.115 H71 C7 #13 H73 5 1 5 0 106.669 -2.167 0.001 -0.001 0.115 H73 C7 #13 H71 5 1 5 0 106.669 -2.167 0.004 -0.003 0.115 H72 C7 #13 H73 5 1 5 0 106.465 -2.371 0.001 -0.001 0.115 H73 C7 #13 H72 5 1 5 0 106.465 -2.371 0.004 -0.003 0.115 C6 C8 #14 H81 1 1 5 0 111.829 1.280 0.036 0.026 0.227 H81 C8 #14 C6 5 1 1 0 111.829 1.280 0.004 0.001 0.070 C6 C8 #14 H82 1 1 5 0 111.968 1.419 0.036 0.029 0.227 H82 C8 #14 C6 5 1 1 0 111.968 1.419 0.003 0.001 0.070 C6 C8 #14 H83 1 1 5 0 110.914 0.365 0.036 0.007 0.227 H83 C8 #14 C6 5 1 1 0 110.914 0.365 0.004 0.000 0.070 H81 C8 #14 H82 5 1 5 0 107.535 -1.301 0.004 -0.001 0.115 H82 C8 #14 H81 5 1 5 0 107.535 -1.301 0.003 -0.001 0.115 H81 C8 #14 H83 5 1 5 0 107.223 -1.613 0.004 -0.002 0.115 H83 C8 #14 H81 5 1 5 0 107.223 -1.613 0.004 -0.002 0.115 H82 C8 #14 H83 5 1 5 0 107.116 -1.720 0.003 -0.001 0.115 H83 C8 #14 H82 5 1 5 0 107.116 -1.720 0.004 -0.002 0.115 C6 C9 #15 H91 1 1 5 0 111.841 1.292 0.036 0.027 0.227 H91 C9 #15 C6 5 1 1 0 111.841 1.292 0.004 0.001 0.070 C6 C9 #15 H92 1 1 5 0 110.919 0.370 0.036 0.008 0.227 H92 C9 #15 C6 5 1 1 0 110.919 0.370 0.004 0.000 0.070 C6 C9 #15 H93 1 1 5 0 111.827 1.278 0.036 0.027 0.227 H93 C9 #15 C6 5 1 1 0 111.827 1.278 0.003 0.001 0.070 H91 C9 #15 H92 5 1 5 0 107.264 -1.572 0.004 -0.002 0.115 H92 C9 #15 H91 5 1 5 0 107.264 -1.572 0.004 -0.002 0.115 H91 C9 #15 H93 5 1 5 0 107.574 -1.262 0.004 -0.001 0.115 H93 C9 #15 H91 5 1 5 0 107.574 -1.262 0.003 -0.001 0.115 H92 C9 #15 H93 5 1 5 0 107.167 -1.669 0.004 -0.002 0.115 H93 C9 #15 H92 5 1 5 0 107.167 -1.669 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.0778 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 P1 C1 C2 #8 8 26 1 1 69.621 0.000 0.000 N1 P1 C2 C1 #7 8 26 1 1 -71.936 0.000 0.000 C1 P1 C2 N1 #3 1 26 1 8 74.096 0.000 0.000 N2 P2 C1 C6 #12 8 26 1 1 69.627 0.000 0.000 N2 P2 C6 C1 #7 8 26 1 1 -71.940 0.000 0.000 C1 P2 C6 N2 #5 1 26 1 8 74.098 0.000 0.000 P1 N1 H1 N2 #5 26 8 23 8 -45.454 0.000 0.000 P1 N1 N2 H1 #4 26 8 8 23 48.134 0.000 0.000 H1 N1 N2 P1 #1 23 8 8 26 -44.866 0.000 0.000 P2 N2 N1 H2 #6 26 8 8 23 48.142 0.000 0.000 P2 N2 H2 N1 #3 26 8 23 8 -45.460 0.000 0.000 N1 N2 H2 P2 #2 8 8 23 26 44.877 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 N1 #3 N2 #5 P2 26 8 8 26 0 -20.430 0.278 0.000 0.000 0.375 P1 N1 #3 N2 #5 H2 26 8 8 23 0 107.297 0.335 0.000 0.000 0.375 P1 C1 #7 P2 #2 N2 26 1 26 8 5 -4.337 0.371 0.000 0.000 0.376 P1 C1 #7 P2 #2 C6 26 1 26 1 0 99.954 0.337 0.000 0.000 0.450 P1 C2 #8 C3 #9 H31 26 1 1 5 0 -56.365 0.003 0.000 0.000 0.300 P1 C2 #8 C3 #9 H32 26 1 1 5 0 -176.076 0.003 0.000 0.000 0.300 P1 C2 #8 C3 #9 H33 26 1 1 5 0 64.361 0.004 0.000 0.000 0.300 P1 C2 #8 C4 #10 H41 26 1 1 5 0 59.090 0.000 0.000 0.000 0.300 P1 C2 #8 C4 #10 H42 26 1 1 5 0 -63.084 0.002 0.000 0.000 0.300 P1 C2 #8 C4 #10 H43 26 1 1 5 0 178.213 0.001 0.000 0.000 0.300 P1 C2 #8 C5 #11 H51 26 1 1 5 0 -64.536 0.004 0.000 0.000 0.300 P1 C2 #8 C5 #11 H52 26 1 1 5 0 175.866 0.004 0.000 0.000 0.300 P1 C2 #8 C5 #11 H53 26 1 1 5 0 56.228 0.003 0.000 0.000 0.300 P2 N2 #5 N1 #3 H1 26 8 8 23 0 107.309 0.335 0.000 0.000 0.375 P2 C1 #7 P1 #1 N1 26 1 26 8 5 -4.347 0.371 0.000 0.000 0.376 P2 C1 #7 P1 #1 C2 26 1 26 1 0 99.946 0.337 0.000 0.000 0.450 P2 C6 #12 C7 #13 H71 26 1 1 5 0 59.093 0.000 0.000 0.000 0.300 P2 C6 #12 C7 #13 H72 26 1 1 5 0 -63.082 0.002 0.000 0.000 0.300 P2 C6 #12 C7 #13 H73 26 1 1 5 0 178.214 0.001 0.000 0.000 0.300 P2 C6 #12 C8 #14 H81 26 1 1 5 0 56.226 0.003 0.000 0.000 0.300 P2 C6 #12 C8 #14 H82 26 1 1 5 0 -64.540 0.004 0.000 0.000 0.300 P2 C6 #12 C8 #14 H83 26 1 1 5 0 175.865 0.004 0.000 0.000 0.300 P2 C6 #12 C9 #15 H91 26 1 1 5 0 -56.369 0.003 0.000 0.000 0.300 P2 C6 #12 C9 #15 H92 26 1 1 5 0 -176.071 0.003 0.000 0.000 0.300 P2 C6 #12 C9 #15 H93 26 1 1 5 0 64.358 0.004 0.000 0.000 0.300 N1 P1 #1 C1 #7 H11 8 26 1 5 0 -125.179 0.442 0.000 0.000 0.450 N1 P1 #1 C1 #7 H12 8 26 1 5 0 117.679 0.448 0.000 0.000 0.450 N1 P1 #1 C2 #8 C3 8 26 1 1 0 -69.999 0.030 0.000 0.000 0.450 N1 P1 #1 C2 #8 C4 8 26 1 1 0 51.637 0.021 0.000 0.000 0.450 N1 P1 #1 C2 #8 C5 8 26 1 1 0 173.434 0.013 0.000 0.000 0.450 N1 N2 #5 P2 #2 C1 8 8 26 1 5 14.328 0.410 0.000 0.000 0.474 N1 N2 #5 P2 #2 C6 8 8 26 1 0 -92.342 0.266 0.000 0.000 0.474 H1 N1 #3 P1 #1 C1 23 8 26 1 0 -112.637 0.457 0.000 0.000 0.474 H1 N1 #3 P1 #1 C2 23 8 26 1 0 140.688 0.348 0.000 0.000 0.474 H1 N1 #3 N2 #5 H2 23 8 8 23 0 -124.964 0.369 0.000 0.000 0.375 N2 P2 #2 C1 #7 H11 8 26 1 5 0 117.676 0.448 0.000 0.000 0.450 N2 P2 #2 C1 #7 H12 8 26 1 5 0 -125.178 0.442 0.000 0.000 0.450 N2 P2 #2 C6 #12 C7 8 26 1 1 0 51.636 0.021 0.000 0.000 0.450 N2 P2 #2 C6 #12 C8 8 26 1 1 0 173.432 0.013 0.000 0.000 0.450 N2 P2 #2 C6 #12 C9 8 26 1 1 0 -69.996 0.030 0.000 0.000 0.450 N2 N1 #3 P1 #1 C1 8 8 26 1 5 14.335 0.410 0.000 0.000 0.474 N2 N1 #3 P1 #1 C2 8 8 26 1 0 -92.340 0.266 0.000 0.000 0.474 H2 N2 #5 P2 #2 C1 23 8 26 1 0 -112.639 0.457 0.000 0.000 0.474 H2 N2 #5 P2 #2 C6 23 8 26 1 0 140.691 0.348 0.000 0.000 0.474 C1 P1 #1 C2 #8 C3 1 26 1 1 0 -170.644 0.026 0.000 0.000 0.450 C1 P1 #1 C2 #8 C4 1 26 1 1 0 -49.008 0.036 0.000 0.000 0.450 C1 P1 #1 C2 #8 C5 1 26 1 1 0 72.788 0.049 0.000 0.000 0.450 C1 P2 #2 C6 #12 C7 1 26 1 1 0 -49.010 0.036 0.000 0.000 0.450 C1 P2 #2 C6 #12 C8 1 26 1 1 0 72.786 0.049 0.000 0.000 0.450 C1 P2 #2 C6 #12 C9 1 26 1 1 0 -170.642 0.026 0.000 0.000 0.450 C2 P1 #1 C1 #7 H11 1 26 1 5 0 -20.886 0.328 0.000 0.000 0.450 C2 P1 #1 C1 #7 H12 1 26 1 5 0 -138.028 0.357 0.000 0.000 0.450 C3 C2 #8 C4 #10 H41 1 1 1 5 0 -179.480 0.000 0.639 -0.630 0.264 C3 C2 #8 C4 #10 H42 1 1 1 5 0 58.346 0.031 0.639 -0.630 0.264 C3 C2 #8 C4 #10 H43 1 1 1 5 0 -60.357 0.002 0.639 -0.630 0.264 C3 C2 #8 C5 #11 H51 1 1 1 5 0 178.684 0.000 0.639 -0.630 0.264 C3 C2 #8 C5 #11 H52 1 1 1 5 0 59.085 0.020 0.639 -0.630 0.264 C3 C2 #8 C5 #11 H53 1 1 1 5 0 -60.552 -0.001 0.639 -0.630 0.264 C4 C2 #8 C3 #9 H31 1 1 1 5 0 178.054 0.000 0.639 -0.630 0.264 C4 C2 #8 C3 #9 H32 1 1 1 5 0 58.343 0.031 0.639 -0.630 0.264 C4 C2 #8 C3 #9 H33 1 1 1 5 0 -61.220 -0.010 0.639 -0.630 0.264 C4 C2 #8 C5 #11 H51 1 1 1 5 0 61.095 -0.009 0.639 -0.630 0.264 C4 C2 #8 C5 #11 H52 1 1 1 5 0 -58.503 0.029 0.639 -0.630 0.264 C4 C2 #8 C5 #11 H53 1 1 1 5 0 -178.140 0.000 0.639 -0.630 0.264 C5 C2 #8 C3 #9 H31 1 1 1 5 0 60.346 0.002 0.639 -0.630 0.264 C5 C2 #8 C3 #9 H32 1 1 1 5 0 -59.365 0.016 0.639 -0.630 0.264 C5 C2 #8 C3 #9 H33 1 1 1 5 0 -178.928 0.000 0.639 -0.630 0.264 C5 C2 #8 C4 #10 H41 1 1 1 5 0 -62.342 -0.025 0.639 -0.630 0.264 C5 C2 #8 C4 #10 H42 1 1 1 5 0 175.485 0.001 0.639 -0.630 0.264 C5 C2 #8 C4 #10 H43 1 1 1 5 0 56.782 0.055 0.639 -0.630 0.264 C6 P2 #2 C1 #7 H11 1 26 1 5 0 -138.033 0.357 0.000 0.000 0.450 C6 P2 #2 C1 #7 H12 1 26 1 5 0 -20.887 0.328 0.000 0.000 0.450 C7 C6 #12 C8 #14 H81 1 1 1 5 0 -178.147 0.000 0.639 -0.630 0.264 C7 C6 #12 C8 #14 H82 1 1 1 5 0 61.086 -0.009 0.639 -0.630 0.264 C7 C6 #12 C8 #14 H83 1 1 1 5 0 -58.509 0.029 0.639 -0.630 0.264 C7 C6 #12 C9 #15 H91 1 1 1 5 0 178.057 0.000 0.639 -0.630 0.264 C7 C6 #12 C9 #15 H92 1 1 1 5 0 58.355 0.031 0.639 -0.630 0.264 C7 C6 #12 C9 #15 H93 1 1 1 5 0 -61.216 -0.010 0.639 -0.630 0.264 C8 C6 #12 C7 #13 H71 1 1 1 5 0 -62.336 -0.025 0.639 -0.630 0.264 C8 C6 #12 C7 #13 H72 1 1 1 5 0 175.489 0.001 0.639 -0.630 0.264 C8 C6 #12 C7 #13 H73 1 1 1 5 0 56.784 0.055 0.639 -0.630 0.264 C8 C6 #12 C9 #15 H91 1 1 1 5 0 60.341 0.002 0.639 -0.630 0.264 C8 C6 #12 C9 #15 H92 1 1 1 5 0 -59.361 0.016 0.639 -0.630 0.264 C8 C6 #12 C9 #15 H93 1 1 1 5 0 -178.932 0.000 0.639 -0.630 0.264 C9 C6 #12 C7 #13 H71 1 1 1 5 0 -179.483 0.000 0.639 -0.630 0.264 C9 C6 #12 C7 #13 H72 1 1 1 5 0 58.342 0.031 0.639 -0.630 0.264 C9 C6 #12 C7 #13 H73 1 1 1 5 0 -60.362 0.002 0.639 -0.630 0.264 C9 C6 #12 C8 #14 H81 1 1 1 5 0 -60.552 -0.001 0.639 -0.630 0.264 C9 C6 #12 C8 #14 H82 1 1 1 5 0 178.681 0.000 0.639 -0.630 0.264 C9 C6 #12 C8 #14 H83 1 1 1 5 0 59.086 0.020 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 9.5269 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 42.902 19.497 54.271 -34.774 22.723 0.681 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H2 #6 H1 #4 2.723 -0.020 0.013 -0.033 11.640 2.614 0.022 C1 #7 H1 #4 3.297 -0.033 0.030 -0.063 8.942 3.276 0.033 C1 #7 H2 #6 3.297 -0.033 0.030 -0.063 8.942 3.276 0.033 C2 #8 P2 #2 4.007 -0.085 0.299 -0.384 -2.283 4.310 0.119 C2 #8 N2 #5 3.559 -0.007 0.284 -0.291 -5.424 3.984 0.070 C3 #9 P2 #2 5.194 -0.060 0.010 -0.070 0.000 4.310 0.119 C3 #9 N1 #3 3.258 0.277 0.792 -0.516 0.000 3.984 0.070 C3 #9 N2 #5 4.314 -0.058 0.025 -0.083 0.000 3.984 0.070 C3 #9 C1 #7 4.306 -0.054 0.021 -0.075 0.000 3.938 0.068 C4 #10 P2 #2 3.776 0.048 0.612 -0.564 0.000 4.310 0.119 C4 #10 N1 #3 3.185 0.421 1.019 -0.597 0.000 3.984 0.070 C4 #10 N2 #5 3.386 0.110 0.513 -0.403 0.000 3.984 0.070 C4 #10 H2 #6 3.050 -0.024 0.081 -0.105 0.000 3.276 0.033 C4 #10 C1 #7 3.299 0.157 0.586 -0.429 0.000 3.938 0.068 C5 #11 P2 #2 4.892 -0.081 0.023 -0.104 0.000 4.310 0.119 C5 #11 N1 #3 4.136 -0.066 0.043 -0.109 0.000 3.984 0.070 C5 #11 C1 #7 3.436 0.036 0.365 -0.329 0.000 3.938 0.068 C6 #12 P1 #1 4.007 -0.085 0.299 -0.384 -2.283 4.310 0.119 C6 #12 N1 #3 3.559 -0.007 0.284 -0.291 -5.424 3.984 0.070 C7 #13 P1 #1 3.776 0.048 0.612 -0.564 0.000 4.310 0.119 C7 #13 N1 #3 3.385 0.110 0.513 -0.403 0.000 3.984 0.070 C7 #13 H1 #4 3.050 -0.024 0.081 -0.105 0.000 3.276 0.033 C7 #13 N2 #5 3.185 0.421 1.019 -0.597 0.000 3.984 0.070 C7 #13 C1 #7 3.299 0.157 0.586 -0.429 0.000 3.938 0.068 C8 #14 P1 #1 4.892 -0.081 0.023 -0.104 0.000 4.310 0.119 C8 #14 N2 #5 4.136 -0.066 0.043 -0.109 0.000 3.984 0.070 C8 #14 C1 #7 3.436 0.036 0.365 -0.329 0.000 3.938 0.068 C9 #15 P1 #1 5.193 -0.060 0.010 -0.070 0.000 4.310 0.119 C9 #15 N1 #3 4.314 -0.058 0.025 -0.083 0.000 3.984 0.070 C9 #15 N2 #5 3.258 0.277 0.793 -0.516 0.000 3.984 0.070 C9 #15 C1 #7 4.306 -0.054 0.021 -0.075 0.000 3.938 0.068 H11 #16 N1 #3 3.442 -0.022 0.062 -0.084 0.000 3.667 0.028 H11 #16 N2 #5 3.368 -0.016 0.081 -0.097 0.000 3.667 0.028 H11 #16 C2 #8 2.879 0.167 0.406 -0.239 0.000 3.599 0.028 H11 #16 C4 #10 3.001 0.073 0.256 -0.183 0.000 3.599 0.028 H11 #16 C5 #11 3.005 0.071 0.252 -0.181 0.000 3.599 0.028 H11 #16 C6 #12 3.794 -0.026 0.014 -0.040 0.000 3.599 0.028 H12 #17 N1 #3 3.368 -0.016 0.081 -0.097 0.000 3.667 0.028 H12 #17 N2 #5 3.442 -0.022 0.062 -0.084 0.000 3.667 0.028 H12 #17 C2 #8 3.794 -0.026 0.014 -0.040 0.000 3.599 0.028 H12 #17 C6 #12 2.879 0.167 0.406 -0.239 0.000 3.599 0.028 H12 #17 C7 #13 3.001 0.073 0.256 -0.183 0.000 3.599 0.028 H12 #17 C8 #14 3.005 0.071 0.252 -0.181 0.000 3.599 0.028 H31 #18 P1 #1 2.946 0.996 1.646 -0.650 0.000 4.087 0.039 H31 #18 N1 #3 3.641 -0.028 0.030 -0.058 0.000 3.667 0.028 H31 #18 C4 #10 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H31 #18 C5 #11 2.757 0.327 0.643 -0.316 0.000 3.599 0.028 H32 #19 P1 #1 3.779 -0.026 0.105 -0.130 0.000 4.087 0.039 H32 #19 C4 #10 2.735 0.366 0.698 -0.332 0.000 3.599 0.028 H32 #19 C5 #11 2.735 0.366 0.698 -0.332 0.000 3.599 0.028 H33 #20 P1 #1 3.019 0.740 1.295 -0.555 0.000 4.087 0.039 H33 #20 N1 #3 2.884 0.218 0.481 -0.263 0.000 3.667 0.028 H33 #20 N2 #5 3.920 -0.024 0.012 -0.036 0.000 3.667 0.028 H33 #20 C4 #10 2.772 0.303 0.608 -0.305 0.000 3.599 0.028 H33 #20 C5 #11 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H41 #21 P1 #1 3.120 0.481 0.931 -0.451 0.000 4.087 0.039 H41 #21 P2 #2 3.269 0.233 0.567 -0.333 0.000 4.087 0.039 H41 #21 N1 #3 3.512 -0.026 0.048 -0.073 0.000 3.667 0.028 H41 #21 N2 #5 3.371 -0.016 0.080 -0.096 0.000 3.667 0.028 H41 #21 C1 #7 2.871 0.175 0.419 -0.243 0.000 3.599 0.028 H41 #21 C3 #9 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028 H41 #21 C5 #11 2.790 0.276 0.569 -0.293 0.000 3.599 0.028 H41 #21 H11 #16 2.335 0.171 0.376 -0.205 0.000 2.970 0.022 H42 #22 P1 #1 3.150 0.419 0.843 -0.424 0.000 4.087 0.039 H42 #22 P2 #2 3.646 -0.003 0.162 -0.165 0.000 4.087 0.039 H42 #22 N1 #3 2.831 0.290 0.586 -0.297 0.000 3.667 0.028 H42 #22 N2 #5 2.867 0.240 0.514 -0.274 0.000 3.667 0.028 H42 #22 H2 #6 2.290 0.079 0.232 -0.153 0.000 2.792 0.021 H42 #22 C1 #7 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028 H42 #22 C3 #9 2.751 0.338 0.659 -0.320 0.000 3.599 0.028 H42 #22 C5 #11 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028 H42 #22 H32 #19 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H42 #22 H33 #20 2.570 0.017 0.128 -0.110 0.000 2.970 0.022 H43 #23 P1 #1 3.856 -0.033 0.082 -0.115 0.000 4.087 0.039 H43 #23 C3 #9 2.744 0.350 0.675 -0.325 0.000 3.599 0.028 H43 #23 C5 #11 2.718 0.398 0.744 -0.346 0.000 3.599 0.028 H43 #23 H32 #19 2.521 0.035 0.160 -0.125 0.000 2.970 0.022 H43 #23 H33 #20 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022 H51 #24 P1 #1 3.020 0.738 1.292 -0.555 0.000 4.087 0.039 H51 #24 C1 #7 3.039 0.053 0.222 -0.169 0.000 3.599 0.028 H51 #24 C3 #9 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H51 #24 C4 #10 2.776 0.297 0.599 -0.302 0.000 3.599 0.028 H51 #24 H11 #16 2.339 0.166 0.369 -0.203 0.000 2.970 0.022 H51 #24 H41 #21 2.616 0.005 0.104 -0.099 0.000 2.970 0.022 H51 #24 H43 #23 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022 H52 #25 P1 #1 3.777 -0.026 0.105 -0.131 0.000 4.087 0.039 H52 #25 C3 #9 2.733 0.370 0.705 -0.334 0.000 3.599 0.028 H52 #25 C4 #10 2.739 0.358 0.687 -0.329 0.000 3.599 0.028 H52 #25 H31 #18 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022 H52 #25 H32 #19 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H52 #25 H41 #21 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022 H52 #25 H43 #23 2.495 0.047 0.180 -0.134 0.000 2.970 0.022 H53 #26 P1 #1 2.941 1.014 1.670 -0.656 0.000 4.087 0.039 H53 #26 C1 #7 3.825 -0.025 0.013 -0.038 0.000 3.599 0.028 H53 #26 C3 #9 2.759 0.325 0.639 -0.315 0.000 3.599 0.028 H53 #26 C4 #10 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H53 #26 H31 #18 2.565 0.019 0.131 -0.112 0.000 2.970 0.022 H53 #26 H32 #19 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022 H71 #27 P1 #1 3.269 0.233 0.567 -0.333 0.000 4.087 0.039 H71 #27 P2 #2 3.120 0.481 0.931 -0.451 0.000 4.087 0.039 H71 #27 N1 #3 3.371 -0.016 0.080 -0.096 0.000 3.667 0.028 H71 #27 N2 #5 3.512 -0.026 0.048 -0.073 0.000 3.667 0.028 H71 #27 C1 #7 2.871 0.176 0.419 -0.244 0.000 3.599 0.028 H71 #27 C8 #14 2.790 0.276 0.569 -0.293 0.000 3.599 0.028 H71 #27 C9 #15 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028 H71 #27 H12 #17 2.335 0.171 0.376 -0.205 0.000 2.970 0.022 H72 #28 P1 #1 3.646 -0.003 0.162 -0.165 0.000 4.087 0.039 H72 #28 P2 #2 3.150 0.419 0.843 -0.424 0.000 4.087 0.039 H72 #28 N1 #3 2.867 0.240 0.514 -0.274 0.000 3.667 0.028 H72 #28 H1 #4 2.290 0.079 0.232 -0.153 0.000 2.792 0.021 H72 #28 N2 #5 2.831 0.290 0.587 -0.297 0.000 3.667 0.028 H72 #28 C1 #7 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028 H72 #28 C8 #14 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028 H72 #28 C9 #15 2.751 0.338 0.659 -0.320 0.000 3.599 0.028 H73 #29 P2 #2 3.856 -0.033 0.082 -0.115 0.000 4.087 0.039 H73 #29 C8 #14 2.718 0.399 0.744 -0.346 0.000 3.599 0.028 H73 #29 C9 #15 2.744 0.350 0.675 -0.325 0.000 3.599 0.028 H81 #30 P2 #2 2.942 1.014 1.670 -0.656 0.000 4.087 0.039 H81 #30 C1 #7 3.824 -0.025 0.013 -0.038 0.000 3.599 0.028 H81 #30 C7 #13 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H81 #30 C9 #15 2.759 0.325 0.639 -0.315 0.000 3.599 0.028 H82 #31 P2 #2 3.020 0.738 1.292 -0.554 0.000 4.087 0.039 H82 #31 C1 #7 3.039 0.053 0.222 -0.169 0.000 3.599 0.028 H82 #31 C7 #13 2.776 0.297 0.599 -0.302 0.000 3.599 0.028 H82 #31 C9 #15 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H82 #31 H12 #17 2.339 0.166 0.369 -0.203 0.000 2.970 0.022 H82 #31 H71 #27 2.616 0.005 0.104 -0.099 0.000 2.970 0.022 H82 #31 H73 #29 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022 H83 #32 P2 #2 3.778 -0.026 0.105 -0.131 0.000 4.087 0.039 H83 #32 C7 #13 2.739 0.358 0.687 -0.329 0.000 3.599 0.028 H83 #32 C9 #15 2.733 0.370 0.705 -0.334 0.000 3.599 0.028 H83 #32 H71 #27 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022 H83 #32 H73 #29 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H91 #33 P2 #2 2.946 0.996 1.646 -0.650 0.000 4.087 0.039 H91 #33 N2 #5 3.641 -0.028 0.030 -0.058 0.000 3.667 0.028 H91 #33 C7 #13 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H91 #33 C8 #14 2.757 0.327 0.643 -0.316 0.000 3.599 0.028 H91 #33 H81 #30 2.565 0.019 0.131 -0.112 0.000 2.970 0.022 H91 #33 H83 #32 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022 H92 #34 P2 #2 3.780 -0.026 0.105 -0.130 0.000 4.087 0.039 H92 #34 C7 #13 2.735 0.366 0.698 -0.332 0.000 3.599 0.028 H92 #34 C8 #14 2.735 0.366 0.698 -0.332 0.000 3.599 0.028 H92 #34 H72 #28 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H92 #34 H73 #29 2.521 0.035 0.160 -0.125 0.000 2.970 0.022 H92 #34 H81 #30 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022 H92 #34 H83 #32 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H93 #35 P2 #2 3.019 0.740 1.295 -0.555 0.000 4.087 0.039 H93 #35 N1 #3 3.920 -0.024 0.012 -0.036 0.000 3.667 0.028 H93 #35 N2 #5 2.884 0.218 0.481 -0.263 0.000 3.667 0.028 H93 #35 C7 #13 2.772 0.303 0.608 -0.305 0.000 3.599 0.028 H93 #35 C8 #14 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H93 #35 H72 #28 2.571 0.017 0.128 -0.110 0.000 2.970 0.022 H93 #35 H73 #29 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: EXO-3-ACETYL-5-METHYL-3,4,2-DIAZAPHOSPHATRICYCLO(5.2.1.0-2, 981051412 New Structure Name/Conformational Index: FACMIF RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 P O1 #2 O=CN N1 #3 NC=O N2 #4 N=C C1 #5 C=ON C2 #6 CR C3 #7 C=N C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 C=C C10 #14 C=C H21 #15 HC H22 #16 HC H23 #17 HC H41 #18 HC H42 #19 HC H43 #20 HC H5 #21 HC H6 #22 HC H71 #23 HC H72 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 26 O1 #2 7 N1 #3 10 N2 #4 9 C1 #5 3 C2 #6 1 C3 #7 3 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 2 C10 #14 2 H21 #15 5 H22 #16 5 H23 #17 5 H41 #18 5 H42 #19 5 H43 #20 5 H5 #21 5 H6 #22 5 H71 #23 5 H72 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H21 #15 0.000 H22 #16 0.000 H23 #17 0.000 H41 #18 0.000 H42 #19 0.000 H43 #20 0.000 H5 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 -0.232 O1 #2 -0.570 N1 #3 -0.100 N2 #4 -0.512 C1 #5 0.569 C2 #6 0.061 C3 #7 0.328 C4 #8 0.061 C5 #9 0.228 C6 #10 0.138 C7 #11 0.000 C8 #12 0.305 C9 #13 -0.288 C10 #14 -0.288 H21 #15 0.000 H22 #16 0.000 H23 #17 0.000 H41 #18 0.000 H42 #19 0.000 H43 #20 0.000 H5 #21 0.000 H6 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.000 H9 #26 0.150 H10 #27 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 76.52256 Bond Stretching 6.25299 Angle Bending 32.28427 Out-of-Plane Bending 0.04992 Stretch-Bend -7.26181 Bond Torsion Rotatable Bonds 1.79891 Ring Bonds -2.51122 Total Torsion -0.71231 Nonbonded vdW Repulsion 41.73531 vdW Attraction -25.10689 Net vdW 16.62842 Electrostatic 29.28108 RMS gradient = 2.52E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 N1 #3 26 10 0 1.759 1.727 0.032 0.248 3.651 P1 #1 C5 #9 26 1 0 1.957 1.830 0.127 2.539 2.790 P1 #1 C8 #12 26 1 0 1.876 1.830 0.046 0.390 2.790 O1 #2 C1 #5 7 3 0 1.233 1.222 0.011 0.109 12.950 N1 #3 N2 #4 10 9 0 1.387 1.347 0.040 0.487 4.480 N1 #3 C1 #5 10 3 0 1.396 1.369 0.027 0.298 5.829 N2 #4 C3 #7 9 3 0 1.305 1.290 0.015 0.154 10.077 C1 #5 C2 #6 3 1 0 1.510 1.492 0.018 0.093 4.190 C2 #6 H21 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #6 H22 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 H23 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #7 C4 #8 3 1 0 1.498 1.492 0.006 0.011 4.190 C3 #7 C5 #9 3 1 0 1.525 1.492 0.033 0.307 4.190 C4 #8 H41 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #8 H42 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #8 H43 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #9 C6 #10 1 1 0 1.548 1.508 0.040 0.462 4.258 C5 #9 H5 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #10 C7 #11 1 1 0 1.539 1.508 0.031 0.277 4.258 C6 #10 C10 #14 1 2 0 1.514 1.482 0.032 0.315 4.539 C6 #10 H6 #22 1 5 0 1.092 1.093 -0.001 0.000 4.766 C7 #11 C8 #12 1 1 0 1.530 1.508 0.022 0.146 4.258 C7 #11 H71 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #11 H72 #24 1 5 0 1.099 1.093 0.006 0.012 4.766 C8 #12 C9 #13 1 2 0 1.512 1.482 0.030 0.283 4.539 C8 #12 H8 #25 1 5 0 1.090 1.093 -0.003 0.004 4.766 C9 #13 C10 #14 2 2 0 1.346 1.333 0.013 0.112 9.505 C9 #13 H9 #26 2 5 0 1.082 1.083 -0.001 0.001 5.170 C10 #14 H10 #27 2 5 0 1.080 1.083 -0.003 0.004 5.170 TOTAL BOND STRAIN ENERGY = 6.2530 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 P1 #1 C5 10 26 1 0 88.379 102.175 -13.796 5.100 1.115 N1 P1 #1 C8 10 26 1 0 104.247 102.175 2.072 0.103 1.115 C5 P1 #1 C8 1 26 1 0 89.187 98.054 -8.867 1.986 1.085 P1 N1 #3 N2 26 10 9 0 117.020 123.206 -6.186 0.741 0.847 P1 N1 #3 C1 26 10 3 0 121.638 117.912 3.726 0.251 0.848 N2 N1 #3 C1 9 10 3 0 121.324 116.443 4.881 0.592 1.174 N1 N2 #4 C3 10 9 3 0 112.406 109.548 2.858 0.240 1.365 O1 C1 #5 N1 7 3 10 0 125.016 127.152 -2.136 0.092 0.907 O1 C1 #5 C2 7 3 1 0 120.394 124.410 -4.016 0.341 0.938 N1 C1 #5 C2 10 3 1 0 114.583 112.735 1.848 0.073 0.984 C1 C2 #6 H21 3 1 5 0 110.077 108.385 1.692 0.040 0.650 C1 C2 #6 H22 3 1 5 0 109.375 108.385 0.990 0.014 0.650 C1 C2 #6 H23 3 1 5 0 110.298 108.385 1.913 0.051 0.650 H21 C2 #6 H22 5 1 5 0 108.477 108.836 -0.359 0.001 0.516 H21 C2 #6 H23 5 1 5 0 110.376 108.836 1.540 0.027 0.516 H22 C2 #6 H23 5 1 5 0 108.189 108.836 -0.647 0.005 0.516 N2 C3 #7 C4 9 3 1 0 120.959 119.788 1.171 0.029 0.978 N2 C3 #7 C5 9 3 1 0 119.864 119.788 0.076 0.000 0.978 C4 C3 #7 C5 1 3 1 0 119.153 118.016 1.137 0.032 1.151 C3 C4 #8 H41 3 1 5 0 109.384 108.385 0.999 0.014 0.650 C3 C4 #8 H42 3 1 5 0 110.494 108.385 2.109 0.062 0.650 C3 C4 #8 H43 3 1 5 0 109.424 108.385 1.039 0.015 0.650 H41 C4 #8 H42 5 1 5 0 109.133 108.836 0.297 0.001 0.516 H41 C4 #8 H43 5 1 5 0 109.223 108.836 0.387 0.002 0.516 H42 C4 #8 H43 5 1 5 0 109.163 108.836 0.327 0.001 0.516 P1 C5 #9 C3 26 1 3 0 101.516 116.555 -15.039 4.065 0.742 P1 C5 #9 C6 26 1 1 0 102.903 109.879 -6.976 0.932 0.833 P1 C5 #9 H5 26 1 5 0 110.538 111.172 -0.634 0.004 0.466 C3 C5 #9 C6 3 1 1 0 113.807 107.517 6.290 0.644 0.777 C3 C5 #9 H5 3 1 5 0 111.782 108.385 3.397 0.161 0.650 C6 C5 #9 H5 1 1 5 0 114.993 110.549 4.444 0.267 0.636 C5 C6 #10 C7 1 1 1 0 106.515 109.608 -3.093 0.182 0.851 C5 C6 #10 C10 1 1 2 0 108.299 109.445 -1.146 0.021 0.736 C5 C6 #10 H6 1 1 5 0 114.840 110.549 4.291 0.249 0.636 C7 C6 #10 C10 1 1 2 0 98.875 109.445 -10.570 1.936 0.736 C7 C6 #10 H6 1 1 5 0 113.087 110.549 2.538 0.088 0.636 C10 C6 #10 H6 2 1 5 0 113.836 110.292 3.544 0.170 0.632 C6 C7 #11 C8 1 1 1 0 97.772 109.608 -11.836 2.830 0.851 C6 C7 #11 H71 1 1 5 0 113.891 110.549 3.342 0.152 0.636 C6 C7 #11 H72 1 1 5 0 111.730 110.549 1.181 0.019 0.636 C8 C7 #11 H71 1 1 5 0 114.332 110.549 3.783 0.194 0.636 C8 C7 #11 H72 1 1 5 0 111.679 110.549 1.130 0.018 0.636 H71 C7 #11 H72 5 1 5 0 107.369 108.836 -1.467 0.025 0.516 P1 C8 #12 C7 26 1 1 0 105.827 109.879 -4.052 0.308 0.833 P1 C8 #12 C9 26 1 2 0 99.079 99.065 0.014 0.000 1.029 P1 C8 #12 H8 26 1 5 0 118.147 111.172 6.975 0.473 0.466 C7 C8 #12 C9 1 1 2 0 99.148 109.445 -10.297 1.834 0.736 C7 C8 #12 H8 1 1 5 0 115.993 110.549 5.444 0.398 0.636 C9 C8 #12 H8 2 1 5 0 115.766 110.292 5.474 0.399 0.632 C8 C9 #13 C10 1 2 2 0 109.899 122.141 -12.242 2.396 0.672 C8 C9 #13 H9 1 2 5 0 124.271 120.108 4.163 0.165 0.446 C10 C9 #13 H9 2 2 5 0 125.820 121.004 4.816 0.263 0.535 C6 C10 #14 C9 1 2 2 0 107.233 122.141 -14.908 3.615 0.672 C6 C10 #14 H10 1 2 5 0 126.089 120.108 5.981 0.335 0.446 C9 C10 #14 H10 2 2 5 0 126.384 121.004 5.380 0.327 0.535 TOTAL ANGLE STRAIN ENERGY = 32.2843 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 P1 #1 C5 10 26 1 0 88.379 -13.796 0.032 -0.329 0.300 C5 P1 #1 N1 1 26 10 0 88.379 -13.796 0.127 -1.321 0.300 N1 P1 #1 C8 10 26 1 0 104.247 2.072 0.032 0.049 0.300 C8 P1 #1 N1 1 26 10 0 104.247 2.072 0.046 0.072 0.300 C5 P1 #1 C8 1 26 1 0 89.187 -8.867 0.127 -0.849 0.300 C8 P1 #1 C5 1 26 1 0 89.187 -8.867 0.046 -0.308 0.300 P1 N1 #3 N2 26 10 9 0 117.020 -6.186 0.032 -0.246 0.500 N2 N1 #3 P1 9 10 26 0 117.020 -6.186 0.040 -0.189 0.300 P1 N1 #3 C1 26 10 3 0 121.638 3.726 0.032 0.148 0.500 C1 N1 #3 P1 3 10 26 0 121.638 3.726 0.027 0.077 0.300 N2 N1 #3 C1 9 10 3 0 121.324 4.881 0.040 0.149 0.300 C1 N1 #3 N2 3 10 9 0 121.324 4.881 0.027 0.101 0.300 N1 N2 #4 C3 10 9 3 0 112.406 2.858 0.040 0.087 0.300 C3 N2 #4 N1 3 9 10 0 112.406 2.858 0.015 0.032 0.300 O1 C1 #5 N1 7 3 10 0 125.016 -2.136 0.011 -0.045 0.771 N1 C1 #5 O1 10 3 7 0 125.016 -2.136 0.027 -0.052 0.353 O1 C1 #5 C2 7 3 1 0 120.394 -4.016 0.011 -0.094 0.856 C2 C1 #5 O1 1 3 7 0 120.394 -4.016 0.018 -0.028 0.154 N1 C1 #5 C2 10 3 1 0 114.583 1.848 0.027 0.093 0.732 C2 C1 #5 N1 1 3 10 0 114.583 1.848 0.018 0.018 0.223 C1 C2 #6 H21 3 1 5 0 110.077 1.692 0.018 0.012 0.157 H21 C2 #6 C1 5 1 3 0 110.077 1.692 0.000 0.000 0.115 C1 C2 #6 H22 3 1 5 0 109.375 0.990 0.018 0.007 0.157 H22 C2 #6 C1 5 1 3 0 109.375 0.990 0.001 0.000 0.115 C1 C2 #6 H23 3 1 5 0 110.298 1.913 0.018 0.013 0.157 H23 C2 #6 C1 5 1 3 0 110.298 1.913 0.000 0.000 0.115 H21 C2 #6 H22 5 1 5 0 108.477 -0.359 0.000 0.000 0.115 H22 C2 #6 H21 5 1 5 0 108.477 -0.359 0.001 0.000 0.115 H21 C2 #6 H23 5 1 5 0 110.376 1.540 0.000 0.000 0.115 H23 C2 #6 H21 5 1 5 0 110.376 1.540 0.000 0.000 0.115 H22 C2 #6 H23 5 1 5 0 108.189 -0.647 0.001 0.000 0.115 H23 C2 #6 H22 5 1 5 0 108.189 -0.647 0.000 0.000 0.115 N2 C3 #7 C4 9 3 1 0 120.959 1.171 0.015 0.013 0.300 C4 C3 #7 N2 1 3 9 0 120.959 1.171 0.006 0.005 0.300 N2 C3 #7 C5 9 3 1 0 119.864 0.076 0.015 0.001 0.300 C5 C3 #7 N2 1 3 9 0 119.864 0.076 0.033 0.002 0.300 C4 C3 #7 C5 1 3 1 0 119.153 1.137 0.006 0.006 0.358 C5 C3 #7 C4 1 3 1 0 119.153 1.137 0.033 0.034 0.358 C3 C4 #8 H41 3 1 5 0 109.384 0.999 0.006 0.002 0.157 H41 C4 #8 C3 5 1 3 0 109.384 0.999 0.000 0.000 0.115 C3 C4 #8 H42 3 1 5 0 110.494 2.109 0.006 0.005 0.157 H42 C4 #8 C3 5 1 3 0 110.494 2.109 0.000 0.000 0.115 C3 C4 #8 H43 3 1 5 0 109.424 1.039 0.006 0.002 0.157 H43 C4 #8 C3 5 1 3 0 109.424 1.039 0.000 0.000 0.115 H41 C4 #8 H42 5 1 5 0 109.133 0.297 0.000 0.000 0.115 H42 C4 #8 H41 5 1 5 0 109.133 0.297 0.000 0.000 0.115 H41 C4 #8 H43 5 1 5 0 109.223 0.387 0.000 0.000 0.115 H43 C4 #8 H41 5 1 5 0 109.223 0.387 0.000 0.000 0.115 H42 C4 #8 H43 5 1 5 0 109.163 0.327 0.000 0.000 0.115 H43 C4 #8 H42 5 1 5 0 109.163 0.327 0.000 0.000 0.115 P1 C5 #9 C3 26 1 3 0 101.516 -15.039 0.127 -2.400 0.500 C3 C5 #9 P1 3 1 26 0 101.516 -15.039 0.033 -0.374 0.300 P1 C5 #9 C6 26 1 1 0 102.903 -6.976 0.127 -1.113 0.500 C6 C5 #9 P1 1 1 26 0 102.903 -6.976 0.040 -0.213 0.300 P1 C5 #9 H5 26 1 5 0 110.538 -0.634 0.127 -0.071 0.350 H5 C5 #9 P1 5 1 26 0 110.538 -0.634 0.000 0.000 0.050 C3 C5 #9 C6 3 1 1 0 113.807 6.290 0.033 0.048 0.092 C6 C5 #9 C3 1 1 3 0 113.807 6.290 0.040 0.135 0.211 C3 C5 #9 H5 3 1 5 0 111.782 3.397 0.033 0.044 0.157 H5 C5 #9 C3 5 1 3 0 111.782 3.397 0.000 0.000 0.115 C6 C5 #9 H5 1 1 5 0 114.993 4.444 0.040 0.102 0.227 H5 C5 #9 C6 5 1 1 0 114.993 4.444 0.000 0.000 0.070 C5 C6 #10 C7 1 1 1 0 106.515 -3.093 0.040 -0.065 0.206 C7 C6 #10 C5 1 1 1 0 106.515 -3.093 0.031 -0.050 0.206 C5 C6 #10 C10 1 1 2 0 108.299 -1.146 0.040 -0.016 0.136 C10 C6 #10 C5 2 1 1 0 108.299 -1.146 0.032 -0.018 0.197 C5 C6 #10 H6 1 1 5 0 114.840 4.291 0.040 0.099 0.227 H6 C6 #10 C5 5 1 1 0 114.840 4.291 -0.001 -0.001 0.070 C7 C6 #10 C10 1 1 2 0 98.875 -10.570 0.031 -0.112 0.136 C10 C6 #10 C7 2 1 1 0 98.875 -10.570 0.032 -0.168 0.197 C7 C6 #10 H6 1 1 5 0 113.087 2.538 0.031 0.045 0.227 H6 C6 #10 C7 5 1 1 0 113.087 2.538 -0.001 0.000 0.070 C10 C6 #10 H6 2 1 5 0 113.836 3.544 0.032 0.067 0.234 H6 C6 #10 C10 5 1 2 0 113.836 3.544 -0.001 -0.001 0.088 C6 C7 #11 C8 1 1 1 0 97.772 -11.836 0.031 -0.190 0.206 C8 C7 #11 C6 1 1 1 0 97.772 -11.836 0.022 -0.137 0.206 C6 C7 #11 H71 1 1 5 0 113.891 3.342 0.031 0.059 0.227 H71 C7 #11 C6 5 1 1 0 113.891 3.342 0.001 0.001 0.070 C6 C7 #11 H72 1 1 5 0 111.730 1.181 0.031 0.021 0.227 H72 C7 #11 C6 5 1 1 0 111.730 1.181 0.006 0.001 0.070 C8 C7 #11 H71 1 1 5 0 114.332 3.783 0.022 0.048 0.227 H71 C7 #11 C8 5 1 1 0 114.332 3.783 0.001 0.001 0.070 C8 C7 #11 H72 1 1 5 0 111.679 1.130 0.022 0.014 0.227 H72 C7 #11 C8 5 1 1 0 111.679 1.130 0.006 0.001 0.070 H71 C7 #11 H72 5 1 5 0 107.369 -1.467 0.001 -0.001 0.115 H72 C7 #11 H71 5 1 5 0 107.369 -1.467 0.006 -0.003 0.115 P1 C8 #12 C7 26 1 1 0 105.827 -4.052 0.046 -0.235 0.500 C7 C8 #12 P1 1 1 26 0 105.827 -4.052 0.022 -0.068 0.300 P1 C8 #12 C9 26 1 2 0 99.079 0.014 0.046 0.001 0.500 C9 C8 #12 P1 2 1 26 0 99.079 0.014 0.030 0.000 0.300 P1 C8 #12 H8 26 1 5 0 118.147 6.975 0.046 0.283 0.350 H8 C8 #12 P1 5 1 26 0 118.147 6.975 -0.003 -0.003 0.050 C7 C8 #12 C9 1 1 2 0 99.148 -10.297 0.022 -0.079 0.136 C9 C8 #12 C7 2 1 1 0 99.148 -10.297 0.030 -0.155 0.197 C7 C8 #12 H8 1 1 5 0 115.993 5.444 0.022 0.069 0.227 H8 C8 #12 C7 5 1 1 0 115.993 5.444 -0.003 -0.003 0.070 C9 C8 #12 H8 2 1 5 0 115.766 5.474 0.030 0.098 0.234 H8 C8 #12 C9 5 1 2 0 115.766 5.474 -0.003 -0.004 0.088 C8 C9 #13 C10 1 2 2 0 109.899 -12.242 0.030 -0.189 0.203 C10 C9 #13 C8 2 2 1 0 109.899 -12.242 0.013 -0.082 0.207 C8 C9 #13 H9 1 2 5 0 124.271 4.163 0.030 0.068 0.215 H9 C9 #13 C8 5 2 1 0 124.271 4.163 -0.001 -0.002 0.128 C10 C9 #13 H9 2 2 5 0 125.820 4.816 0.013 0.032 0.207 H9 C9 #13 C10 5 2 2 0 125.820 4.816 -0.001 -0.003 0.157 C6 C10 #14 C9 1 2 2 0 107.233 -14.908 0.032 -0.244 0.203 C9 C10 #14 C6 2 2 1 0 107.233 -14.908 0.013 -0.100 0.207 C6 C10 #14 H10 1 2 5 0 126.089 5.981 0.032 0.104 0.215 H10 C10 #14 C6 5 2 1 0 126.089 5.981 -0.003 -0.006 0.128 C9 C10 #14 H10 2 2 5 0 126.384 5.380 0.013 0.036 0.207 H10 C10 #14 C9 5 2 2 0 126.384 5.380 -0.003 -0.007 0.157 TOTAL STRETCH-BEND STRAIN ENERGY = -7.2618 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 P1 C5 C8 #12 10 26 1 1 75.700 0.000 0.000 N1 P1 C8 C5 #9 10 26 1 1 -87.953 0.000 0.000 C5 P1 C8 N1 #3 1 26 1 10 75.633 0.000 0.000 P1 N1 N2 C1 #5 26 10 9 3 -1.323 -0.001 -0.020 P1 N1 C1 N2 #4 26 10 3 9 1.384 -0.001 -0.020 N2 N1 C1 P1 #1 9 10 3 26 -1.379 -0.001 -0.020 O1 C1 N1 C2 #6 7 3 10 1 -0.891 0.002 0.129 O1 C1 C2 N1 #3 7 3 1 10 0.846 0.002 0.129 N1 C1 C2 O1 #2 10 3 1 7 -0.802 0.002 0.129 N2 C3 C4 C5 #9 9 3 1 1 1.566 0.007 0.130 N2 C3 C5 C4 #8 9 3 1 1 -1.548 0.007 0.130 C4 C3 C5 N2 #4 1 3 1 9 1.537 0.007 0.130 C8 C9 C10 H9 #26 1 2 2 5 0.894 0.000 0.013 C8 C9 H9 C10 #14 1 2 5 2 -1.017 0.000 0.013 C10 C9 H9 C8 #12 2 2 5 1 1.037 0.000 0.013 C6 C10 C9 H10 #27 1 2 2 5 4.790 0.007 0.013 C6 C10 H10 C9 #13 1 2 5 2 -5.664 0.009 0.013 C9 C10 H10 C6 #10 2 2 5 1 5.685 0.009 0.013 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0499 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 N1 #3 N2 #4 C3 26 10 9 3 0 5.066 0.047 0.000 6.000 0.000 P1 N1 #3 C1 #5 O1 26 10 3 7 0 -2.586 0.012 0.000 6.000 0.000 P1 N1 #3 C1 #5 C2 26 10 3 1 0 178.394 0.005 0.000 6.000 0.000 P1 C5 #9 C3 #7 N2 26 1 3 9 5 -7.347 0.000 0.000 0.000 0.000 P1 C5 #9 C3 #7 C4 26 1 3 1 0 174.426 0.012 0.000 0.000 0.550 P1 C5 #9 C6 #10 C7 26 1 1 1 5 40.845 0.180 0.200 -0.800 1.500 P1 C5 #9 C6 #10 C10 26 1 1 2 0 -64.673 0.004 0.000 0.000 0.300 P1 C5 #9 C6 #10 H6 26 1 1 5 0 166.857 0.034 0.000 0.000 0.300 P1 C8 #12 C7 #11 C6 26 1 1 1 5 56.159 -0.381 0.200 -0.800 1.500 P1 C8 #12 C7 #11 H71 26 1 1 5 0 -64.526 0.004 0.000 0.000 0.300 P1 C8 #12 C7 #11 H72 26 1 1 5 0 173.312 0.009 0.000 0.000 0.300 P1 C8 #12 C9 #13 C10 26 1 2 2 0 -80.719 -0.173 0.000 0.000 -0.650 P1 C8 #12 C9 #13 H9 26 1 2 5 0 100.363 0.000 0.000 0.000 0.000 O1 C1 #5 N1 #3 N2 7 3 10 9 0 175.794 0.032 0.000 6.000 0.000 O1 C1 #5 C2 #6 H21 7 3 1 5 0 -115.019 -0.662 0.659 -1.407 0.308 O1 C1 #5 C2 #6 H22 7 3 1 5 0 4.074 0.956 0.659 -1.407 0.308 O1 C1 #5 C2 #6 H23 7 3 1 5 0 122.946 -0.534 0.659 -1.407 0.308 N1 P1 #1 C5 #9 C3 10 26 1 3 5 7.614 0.361 0.000 0.000 0.376 N1 P1 #1 C5 #9 C6 10 26 1 1 0 -110.375 0.422 0.000 0.000 0.450 N1 P1 #1 C5 #9 H5 10 26 1 5 0 126.347 0.438 0.000 0.000 0.450 N1 P1 #1 C8 #12 C7 10 26 1 1 0 58.512 0.001 0.000 0.000 0.450 N1 P1 #1 C8 #12 C9 10 26 1 2 0 160.790 0.105 0.000 0.000 0.450 N1 P1 #1 C8 #12 H8 10 26 1 5 0 -73.424 0.053 0.000 0.000 0.450 N1 N2 #4 C3 #7 C4 10 9 3 1 0 -179.462 0.001 0.000 16.000 0.000 N1 N2 #4 C3 #7 C5 10 9 3 1 5 2.343 0.020 0.000 12.000 0.000 N1 C1 #5 C2 #6 H21 10 3 1 5 0 64.051 0.265 -0.412 0.693 0.087 N1 C1 #5 C2 #6 H22 10 3 1 5 0 -176.856 0.002 -0.412 0.693 0.087 N1 C1 #5 C2 #6 H23 10 3 1 5 0 -57.984 0.183 -0.412 0.693 0.087 N2 N1 #3 P1 #1 C5 9 10 26 1 5 -7.841 0.000 0.000 0.000 0.000 N2 N1 #3 P1 #1 C8 9 10 26 1 0 -96.590 0.000 0.000 0.000 0.000 N2 N1 #3 C1 #5 C2 9 10 3 1 0 -3.226 0.019 0.000 6.000 0.000 N2 C3 #7 C4 #8 H41 9 3 1 5 0 -111.371 0.632 0.000 0.400 0.300 N2 C3 #7 C4 #8 H42 9 3 1 5 0 8.790 0.294 0.000 0.400 0.300 N2 C3 #7 C4 #8 H43 9 3 1 5 0 129.014 0.525 0.000 0.400 0.300 N2 C3 #7 C5 #9 C6 9 3 1 1 0 102.468 0.622 0.000 0.400 0.300 N2 C3 #7 C5 #9 H5 9 3 1 5 0 -125.184 0.562 0.000 0.400 0.300 C1 N1 #3 P1 #1 C5 3 10 26 1 0 170.606 0.000 0.000 0.000 0.000 C1 N1 #3 P1 #1 C8 3 10 26 1 0 81.857 0.000 0.000 0.000 0.000 C1 N1 #3 N2 #4 C3 3 10 9 3 0 -173.385 0.080 0.000 6.000 0.000 C3 C5 #9 P1 #1 C8 3 1 26 1 0 111.891 0.430 0.000 0.000 0.450 C3 C5 #9 C6 #10 C7 3 1 1 1 0 -68.117 -0.083 0.066 -0.156 0.143 C3 C5 #9 C6 #10 C10 3 1 1 2 0 -173.634 0.008 0.000 0.000 0.300 C3 C5 #9 C6 #10 H6 3 1 1 5 0 57.895 -0.154 -0.256 0.058 0.000 C4 C3 #7 C5 #9 C6 1 3 1 1 0 -75.759 0.318 0.103 0.177 0.545 C4 C3 #7 C5 #9 H5 1 3 1 5 0 56.588 0.007 -0.073 0.085 0.531 C5 P1 #1 C8 #12 C7 1 26 1 1 5 -29.609 0.192 0.000 0.000 0.376 C5 P1 #1 C8 #12 C9 1 26 1 2 0 72.669 0.048 0.000 0.000 0.450 C5 P1 #1 C8 #12 H8 1 26 1 5 0 -161.546 0.097 0.000 0.000 0.450 C5 C3 #7 C4 #8 H41 1 3 1 5 0 66.836 0.038 -0.073 0.085 0.531 C5 C3 #7 C4 #8 H42 1 3 1 5 0 -173.003 0.019 -0.073 0.085 0.531 C5 C3 #7 C4 #8 H43 1 3 1 5 0 -52.779 0.014 -0.073 0.085 0.531 C5 C6 #10 C7 #11 C8 1 1 1 1 5 -63.108 -0.323 0.144 -0.547 1.126 C5 C6 #10 C7 #11 H71 1 1 1 5 0 57.907 0.038 0.639 -0.630 0.264 C5 C6 #10 C7 #11 H72 1 1 1 5 0 179.778 0.000 0.639 -0.630 0.264 C5 C6 #10 C10 #14 C9 1 1 2 2 0 76.306 -0.155 -0.494 0.274 -0.630 C5 C6 #10 C10 #14 H10 1 1 2 5 0 -97.763 0.282 0.075 0.000 0.358 C6 C5 #9 P1 #1 C8 1 1 26 1 5 -6.098 0.366 0.000 0.000 0.376 C6 C7 #11 C8 #12 C9 1 1 1 2 5 -46.068 -0.055 0.200 -0.800 1.500 C6 C7 #11 C8 #12 H8 1 1 1 5 0 -170.705 0.003 0.639 -0.630 0.264 C6 C10 #14 C9 #13 C8 1 2 2 1 5 4.770 0.083 0.000 12.000 0.000 C6 C10 #14 C9 #13 H9 1 2 2 5 0 -176.332 0.049 0.000 12.000 0.000 C7 C6 #10 C5 #9 H5 1 1 1 5 0 161.102 0.011 0.639 -0.630 0.264 C7 C6 #10 C10 #14 C9 1 1 2 2 5 -34.467 -0.250 0.000 0.000 -0.650 C7 C6 #10 C10 #14 H10 1 1 2 5 0 151.464 0.170 0.075 0.000 0.358 C7 C8 #12 C9 #13 C10 1 1 2 2 5 27.069 -0.375 0.000 0.000 -0.650 C7 C8 #12 C9 #13 H9 1 1 2 5 0 -151.849 0.166 0.075 0.000 0.358 C8 P1 #1 C5 #9 H5 1 26 1 5 0 -129.375 0.423 0.000 0.000 0.450 C8 C7 #11 C6 #10 C10 1 1 1 2 5 49.086 -0.172 0.200 -0.800 1.500 C8 C7 #11 C6 #10 H6 1 1 1 5 0 169.829 0.004 0.639 -0.630 0.264 C8 C9 #13 C10 #14 H10 1 2 2 5 0 178.817 0.005 0.000 12.000 0.000 C9 C8 #12 C7 #11 H71 2 1 1 5 0 -166.753 -0.001 0.321 -0.411 0.144 C9 C8 #12 C7 #11 H72 2 1 1 5 0 71.085 -0.143 0.321 -0.411 0.144 C9 C10 #14 C6 #10 H6 2 2 1 5 0 -154.658 -0.254 0.501 -0.410 -0.535 C10 C6 #10 C5 #9 H5 2 1 1 5 0 55.585 -0.027 0.321 -0.411 0.144 C10 C6 #10 C7 #11 H71 2 1 1 5 0 170.101 0.000 0.321 -0.411 0.144 C10 C6 #10 C7 #11 H72 2 1 1 5 0 -68.027 -0.127 0.321 -0.411 0.144 C10 C9 #13 C8 #12 H8 2 2 1 5 0 151.865 -0.303 0.501 -0.410 -0.535 H5 C5 #9 C6 #10 H6 5 1 1 5 0 -72.886 -1.048 0.284 -1.386 0.314 H6 C6 #10 C7 #11 H71 5 1 1 5 0 -69.156 -1.000 0.284 -1.386 0.314 H6 C6 #10 C7 #11 H72 5 1 1 5 0 52.715 -0.638 0.284 -1.386 0.314 H6 C6 #10 C10 #14 H10 5 1 2 5 0 31.273 -0.449 -0.523 -0.228 0.208 H71 C7 #11 C8 #12 H8 5 1 1 5 0 68.611 -0.992 0.284 -1.386 0.314 H72 C7 #11 C8 #12 H8 5 1 1 5 0 -53.552 -0.662 0.284 -1.386 0.314 H8 C8 #12 C9 #13 H9 5 1 2 5 0 -27.053 -0.422 -0.523 -0.228 0.208 H9 C9 #13 C10 #14 H10 5 2 2 5 0 -2.286 0.019 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.7123 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 47.708 16.628 41.735 -25.107 29.281 1.799 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 P1 #1 3.066 2.129 3.640 -1.511 10.561 4.189 0.100 N2 #4 O1 #2 3.577 -0.071 0.094 -0.165 20.041 3.655 0.072 C2 #6 P1 #1 4.114 -0.108 0.216 -0.324 -0.846 4.310 0.119 C2 #6 N2 #4 2.753 2.031 3.276 -1.245 -2.775 3.867 0.069 C3 #7 C1 #5 3.543 0.000 0.291 -0.291 12.937 3.984 0.068 C3 #7 C2 #6 4.052 -0.066 0.051 -0.117 1.620 3.961 0.068 C4 #8 P1 #1 4.169 -0.114 0.182 -0.297 -0.835 4.310 0.119 C4 #8 N1 #3 3.657 -0.053 0.164 -0.218 -0.410 3.914 0.070 C5 #9 C1 #5 3.970 -0.068 0.066 -0.133 8.033 3.961 0.068 C6 #10 N1 #3 3.506 -0.011 0.275 -0.286 -0.968 3.914 0.070 C6 #10 N2 #4 3.438 0.001 0.299 -0.298 -5.053 3.867 0.069 C6 #10 C4 #8 3.332 0.121 0.523 -0.402 0.621 3.938 0.068 C7 #11 N1 #3 3.144 0.387 0.966 -0.579 0.000 3.914 0.070 C7 #11 N2 #4 3.376 0.035 0.370 -0.335 0.000 3.867 0.069 C7 #11 C1 #5 4.036 -0.067 0.053 -0.120 0.000 3.961 0.068 C7 #11 C3 #7 3.059 0.704 1.428 -0.724 0.000 3.961 0.068 C7 #11 C4 #8 4.052 -0.065 0.047 -0.112 0.000 3.938 0.068 C8 #12 O1 #2 3.662 -0.066 0.089 -0.155 -15.558 3.747 0.067 C8 #12 N2 #4 3.671 -0.061 0.134 -0.195 -10.455 3.867 0.069 C8 #12 C1 #5 3.581 -0.023 0.238 -0.261 11.906 3.961 0.068 C8 #12 C3 #7 3.583 -0.023 0.237 -0.261 6.860 3.961 0.068 C9 #13 N1 #3 4.054 -0.068 0.068 -0.136 1.749 4.055 0.068 C9 #13 C3 #7 4.267 -0.063 0.039 -0.102 -7.272 4.095 0.067 C9 #13 C5 #9 2.945 1.641 2.726 -1.086 -5.461 4.075 0.067 C10 #14 P1 #1 3.068 4.740 7.371 -2.631 5.336 4.403 0.128 C10 #14 N1 #3 4.381 -0.057 0.025 -0.082 2.160 4.055 0.068 C10 #14 C3 #7 3.869 -0.057 0.137 -0.194 -6.008 4.095 0.067 C10 #14 C4 #8 4.703 -0.042 0.010 -0.052 -1.228 4.075 0.067 H21 #15 P1 #1 4.443 -0.032 0.013 -0.045 0.000 4.087 0.039 H21 #15 O1 #2 3.067 -0.028 0.084 -0.112 0.000 3.280 0.036 H21 #15 N1 #3 2.758 0.298 0.611 -0.313 0.000 3.563 0.030 H21 #15 N2 #4 2.732 0.262 0.566 -0.304 0.000 3.489 0.031 H22 #16 O1 #2 2.498 0.459 0.881 -0.422 0.000 3.280 0.036 H22 #16 N1 #3 3.364 -0.025 0.061 -0.087 0.000 3.563 0.030 H23 #17 P1 #1 4.398 -0.033 0.015 -0.048 0.000 4.087 0.039 H23 #17 O1 #2 3.112 -0.032 0.070 -0.102 0.000 3.280 0.036 H23 #17 N1 #3 2.717 0.369 0.713 -0.344 0.000 3.563 0.030 H23 #17 N2 #4 2.694 0.324 0.656 -0.333 0.000 3.489 0.031 H41 #18 N2 #4 3.093 0.002 0.139 -0.137 0.000 3.489 0.031 H41 #18 C5 #9 2.922 0.128 0.346 -0.218 0.000 3.599 0.028 H41 #18 C6 #10 3.107 0.025 0.171 -0.146 0.000 3.599 0.028 H41 #18 C7 #11 3.811 -0.025 0.013 -0.039 0.000 3.599 0.028 H42 #19 N2 #4 2.559 0.644 1.107 -0.463 0.000 3.489 0.031 H42 #19 C5 #9 3.523 -0.028 0.037 -0.065 0.000 3.599 0.028 H43 #20 P1 #1 4.508 -0.030 0.011 -0.041 0.000 4.087 0.039 H43 #20 N2 #4 3.191 -0.016 0.095 -0.112 0.000 3.489 0.031 H43 #20 C5 #9 2.821 0.233 0.505 -0.272 0.000 3.599 0.028 H43 #20 C6 #10 3.691 -0.027 0.020 -0.048 0.000 3.599 0.028 H5 #21 N1 #3 3.394 -0.027 0.055 -0.082 0.000 3.563 0.030 H5 #21 N2 #4 3.208 -0.019 0.089 -0.108 0.000 3.489 0.031 H5 #21 C4 #8 2.891 0.155 0.388 -0.233 0.000 3.599 0.028 H5 #21 C7 #11 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028 H5 #21 C8 #12 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028 H5 #21 C9 #13 3.389 -0.003 0.100 -0.102 0.000 3.793 0.025 H5 #21 C10 #14 2.760 0.560 0.944 -0.384 0.000 3.793 0.025 H5 #21 H43 #20 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022 H6 #22 P1 #1 3.778 -0.026 0.105 -0.131 0.000 4.087 0.039 H6 #22 C3 #7 2.888 0.182 0.426 -0.244 0.000 3.633 0.027 H6 #22 C4 #8 3.137 0.016 0.153 -0.137 0.000 3.599 0.028 H6 #22 C8 #12 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028 H6 #22 C9 #13 3.242 0.032 0.168 -0.136 0.000 3.793 0.025 H6 #22 H41 #18 2.595 0.010 0.114 -0.104 0.000 2.970 0.022 H6 #22 H5 #21 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022 H71 #23 P1 #1 2.986 0.847 1.443 -0.596 0.000 4.087 0.039 H71 #23 N1 #3 2.744 0.322 0.646 -0.323 0.000 3.563 0.030 H71 #23 N2 #4 2.767 0.214 0.494 -0.280 0.000 3.489 0.031 H71 #23 C1 #5 3.512 -0.026 0.042 -0.068 0.000 3.633 0.027 H71 #23 C3 #7 2.732 0.413 0.761 -0.348 0.000 3.633 0.027 H71 #23 C4 #8 3.672 -0.028 0.022 -0.049 0.000 3.599 0.028 H71 #23 C5 #9 2.738 0.362 0.692 -0.330 0.000 3.599 0.028 H71 #23 C9 #13 3.325 0.009 0.125 -0.116 0.000 3.793 0.025 H71 #23 C10 #14 3.331 0.008 0.123 -0.114 0.000 3.793 0.025 H71 #23 H6 #22 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022 H72 #24 P1 #1 3.736 -0.020 0.121 -0.141 0.000 4.087 0.039 H72 #24 C5 #9 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H72 #24 C9 #13 2.650 0.887 1.385 -0.498 0.000 3.793 0.025 H72 #24 C10 #14 2.624 0.984 1.513 -0.529 0.000 3.793 0.025 H72 #24 H6 #22 2.539 0.028 0.148 -0.120 0.000 2.970 0.022 H8 #25 O1 #2 3.366 -0.035 0.026 -0.061 0.000 3.280 0.036 H8 #25 N1 #3 3.296 -0.020 0.079 -0.099 0.000 3.563 0.030 H8 #25 C1 #5 3.591 -0.027 0.032 -0.059 0.000 3.633 0.027 H8 #25 C5 #9 3.728 -0.027 0.018 -0.045 0.000 3.599 0.028 H8 #25 C6 #10 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H8 #25 C10 #14 3.275 0.022 0.150 -0.128 0.000 3.793 0.025 H8 #25 H71 #23 2.699 -0.009 0.071 -0.080 0.000 2.970 0.022 H8 #25 H72 #24 2.577 0.015 0.124 -0.109 0.000 2.970 0.022 H9 #26 P1 #1 3.267 0.237 0.572 -0.335 -2.611 4.087 0.039 H9 #26 C6 #10 3.359 -0.021 0.067 -0.088 1.514 3.599 0.028 H9 #26 C7 #11 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H9 #26 H8 #25 2.633 0.002 0.096 -0.095 0.000 2.970 0.022 H10 #27 P1 #1 3.975 -0.038 0.056 -0.094 -2.869 4.087 0.039 H10 #27 C5 #9 3.197 0.001 0.122 -0.121 2.622 3.599 0.028 H10 #27 C7 #11 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028 H10 #27 C8 #12 3.392 -0.023 0.059 -0.083 3.311 3.599 0.028 H10 #27 H5 #21 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022 H10 #27 H6 #22 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H10 #27 H9 #26 2.620 0.004 0.102 -0.098 2.099 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-DEOXY-1-NITRO-BETA-D-RIBOFURANOSE (AT 130 DEG.K) 981051412 New Structure Name/Conformational Index: FACREG RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 10 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR N1 #2 NO2 O10 #3 O2N O20 #4 O2N C2 #5 CR O2 #6 OR C3 #7 CR O3 #8 OR C4 #9 CR O4 #10 OR C5 #11 CR H1 #12 HC H2 #13 HC H20 #14 HOR H3 #15 HC H30 #16 HOR H4 #17 HC H51 #18 HC H52 #19 HC H50 #20 HOR O5 #21 OR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 N1 #2 45 O10 #3 32 O20 #4 32 C2 #5 1 O2 #6 6 C3 #7 1 O3 #8 6 C4 #9 1 O4 #10 6 C5 #11 1 H1 #12 5 H2 #13 5 H20 #14 21 H3 #15 5 H30 #16 21 H4 #17 5 H51 #18 5 H52 #19 5 H50 #20 21 O5 #21 6 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N1 #2 0.000 O10 #3 0.000 O20 #4 0.000 C2 #5 0.000 O2 #6 0.000 C3 #7 0.000 O3 #8 0.000 C4 #9 0.000 O4 #10 0.000 C5 #11 0.000 H1 #12 0.000 H2 #13 0.000 H20 #14 0.000 H3 #15 0.000 H30 #16 0.000 H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H50 #20 0.000 O5 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.520 N1 #2 0.800 O10 #3 -0.520 O20 #4 -0.520 C2 #5 0.280 O2 #6 -0.680 C3 #7 0.280 O3 #8 -0.680 C4 #9 0.280 O4 #10 -0.560 C5 #11 0.280 H1 #12 0.000 H2 #13 0.000 H20 #14 0.400 H3 #15 0.000 H30 #16 0.400 H4 #17 0.000 H51 #18 0.000 H52 #19 0.000 H50 #20 0.400 O5 #21 -0.680 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 113.76826 Bond Stretching 1.58717 Angle Bending 5.96937 Out-of-Plane Bending 0.08306 Stretch-Bend 0.46202 Bond Torsion Rotatable Bonds 2.84416 Ring Bonds 10.73836 Total Torsion 13.58252 Nonbonded vdW Repulsion 26.94930 vdW Attraction -17.92287 Net vdW 9.02643 Electrostatic 83.05770 RMS gradient = 3.49E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #2 1 45 0 1.515 1.480 0.035 0.325 3.844 C1 #1 C2 #5 1 1 0 1.523 1.508 0.015 0.069 4.258 C1 #1 O4 #10 1 6 0 1.445 1.418 0.027 0.249 5.047 C1 #1 H1 #12 1 5 0 1.095 1.093 0.002 0.001 4.766 N1 #2 O10 #3 45 32 0 1.240 1.233 0.007 0.029 9.420 N1 #2 O20 #4 45 32 0 1.239 1.233 0.006 0.023 9.420 C2 #5 O2 #6 1 6 0 1.445 1.418 0.027 0.250 5.047 C2 #5 C3 #7 1 1 0 1.523 1.508 0.015 0.066 4.258 C2 #5 H2 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 O2 #6 H20 #14 6 21 0 0.976 0.972 0.004 0.007 7.794 C3 #7 O3 #8 1 6 0 1.421 1.418 0.003 0.003 5.047 C3 #7 C4 #9 1 1 0 1.526 1.508 0.018 0.091 4.258 C3 #7 H3 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 O3 #8 H30 #16 6 21 0 0.980 0.972 0.008 0.039 7.794 C4 #9 O4 #10 1 6 0 1.446 1.418 0.028 0.272 5.047 C4 #9 C5 #11 1 1 0 1.528 1.508 0.020 0.119 4.258 C4 #9 H4 #17 1 5 0 1.097 1.093 0.004 0.007 4.766 C5 #11 H51 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #11 H52 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #11 O5 #21 1 6 0 1.428 1.418 0.010 0.033 5.047 H50 #20 O5 #21 21 6 0 0.973 0.972 0.001 0.000 7.794 TOTAL BOND STRAIN ENERGY = 1.5872 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 C2 45 1 1 0 108.234 105.028 3.206 0.264 1.197 N1 C1 #1 O4 45 1 6 0 109.297 104.438 4.859 0.762 1.523 N1 C1 #1 H1 45 1 5 0 107.795 105.197 2.598 0.108 0.741 C2 C1 #1 O4 1 1 6 0 108.612 108.133 0.479 0.005 0.992 C2 C1 #1 H1 1 1 5 0 113.809 110.549 3.260 0.145 0.636 O4 C1 #1 H1 6 1 5 0 109.021 108.577 0.444 0.003 0.781 C1 N1 #2 O10 1 45 32 0 118.080 118.182 -0.102 0.000 1.260 C1 N1 #2 O20 1 45 32 0 116.555 118.182 -1.627 0.074 1.260 O10 N1 #2 O20 32 45 32 0 125.280 128.036 -2.756 0.249 1.467 C1 C2 #5 O2 1 1 6 0 111.569 108.133 3.436 0.251 0.992 C1 C2 #5 C3 1 1 1 0 102.033 109.608 -7.575 1.127 0.851 C1 C2 #5 H2 1 1 5 0 115.626 110.549 5.077 0.347 0.636 O2 C2 #5 C3 6 1 1 0 107.762 108.133 -0.371 0.003 0.992 O2 C2 #5 H2 6 1 5 0 106.983 108.577 -1.594 0.044 0.781 C3 C2 #5 H2 1 1 5 0 112.672 110.549 2.123 0.062 0.636 C2 O2 #6 H20 1 6 21 0 108.010 106.503 1.507 0.039 0.793 C2 C3 #7 O3 1 1 6 0 111.863 108.133 3.730 0.295 0.992 C2 C3 #7 C4 1 1 1 0 101.968 109.608 -7.640 1.147 0.851 C2 C3 #7 H3 1 1 5 0 110.566 110.549 0.017 0.000 0.636 O3 C3 #7 C4 6 1 1 0 112.894 108.133 4.761 0.477 0.992 O3 C3 #7 H3 6 1 5 0 108.595 108.577 0.018 0.000 0.781 C4 C3 #7 H3 1 1 5 0 110.868 110.549 0.319 0.001 0.636 C3 O3 #8 H30 1 6 21 0 105.721 106.503 -0.782 0.011 0.793 C3 C4 #9 O4 1 1 6 0 105.867 108.133 -2.266 0.113 0.992 C3 C4 #9 C5 1 1 1 0 112.478 109.608 2.870 0.151 0.851 C3 C4 #9 H4 1 1 5 0 111.292 110.549 0.743 0.008 0.636 O4 C4 #9 C5 6 1 1 0 110.543 108.133 2.410 0.124 0.992 O4 C4 #9 H4 6 1 5 0 107.238 108.577 -1.339 0.031 0.781 C5 C4 #9 H4 1 1 5 0 109.260 110.549 -1.289 0.023 0.636 C1 O4 #10 C4 1 6 1 0 107.570 106.926 0.644 0.011 1.197 C4 C5 #11 H51 1 1 5 0 110.733 110.549 0.184 0.000 0.636 C4 C5 #11 H52 1 1 5 0 111.059 110.549 0.510 0.004 0.636 C4 C5 #11 O5 1 1 6 0 109.814 108.133 1.681 0.061 0.992 H51 C5 #11 H52 5 1 5 0 109.569 108.836 0.733 0.006 0.516 H51 C5 #11 O5 5 1 6 0 107.722 108.577 -0.855 0.013 0.781 H52 C5 #11 O5 5 1 6 0 107.841 108.577 -0.735 0.009 0.781 C5 O5 #21 H50 1 6 21 0 106.969 106.503 0.466 0.004 0.793 TOTAL ANGLE STRAIN ENERGY = 5.9694 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 C2 45 1 1 0 108.234 3.206 0.035 0.086 0.300 C2 C1 #1 N1 1 1 45 0 108.234 3.206 0.015 0.037 0.300 N1 C1 #1 O4 45 1 6 0 109.297 4.859 0.035 0.130 0.300 O4 C1 #1 N1 6 1 45 0 109.297 4.859 0.027 0.099 0.300 N1 C1 #1 H1 45 1 5 0 107.795 2.598 0.035 0.069 0.300 H1 C1 #1 N1 5 1 45 0 107.795 2.598 0.002 0.001 0.100 C2 C1 #1 O4 1 1 6 0 108.612 0.479 0.015 0.003 0.173 O4 C1 #1 C2 6 1 1 0 108.612 0.479 0.027 0.014 0.417 C2 C1 #1 H1 1 1 5 0 113.809 3.260 0.015 0.028 0.227 H1 C1 #1 C2 5 1 1 0 113.809 3.260 0.002 0.001 0.070 O4 C1 #1 H1 6 1 5 0 109.021 0.444 0.027 0.013 0.436 H1 C1 #1 O4 5 1 6 0 109.021 0.444 0.002 0.000 0.013 C1 N1 #2 O10 1 45 32 0 118.080 -0.102 0.035 -0.003 0.300 O10 N1 #2 C1 32 45 1 0 118.080 -0.102 0.007 -0.001 0.300 C1 N1 #2 O20 1 45 32 0 116.555 -1.627 0.035 -0.044 0.300 O20 N1 #2 C1 32 45 1 0 116.555 -1.627 0.006 -0.007 0.300 O10 N1 #2 O20 32 45 32 0 125.280 -2.756 0.007 -0.014 0.300 O20 N1 #2 O10 32 45 32 0 125.280 -2.756 0.006 -0.012 0.300 C1 C2 #5 O2 1 1 6 0 111.569 3.436 0.015 0.023 0.173 O2 C2 #5 C1 6 1 1 0 111.569 3.436 0.027 0.097 0.417 C1 C2 #5 C3 1 1 1 0 102.033 -7.575 0.015 -0.060 0.206 C3 C2 #5 C1 1 1 1 0 102.033 -7.575 0.015 -0.058 0.206 C1 C2 #5 H2 1 1 5 0 115.626 5.077 0.015 0.044 0.227 H2 C2 #5 C1 5 1 1 0 115.626 5.077 0.002 0.002 0.070 O2 C2 #5 C3 6 1 1 0 107.762 -0.371 0.027 -0.010 0.417 C3 C2 #5 O2 1 1 6 0 107.762 -0.371 0.015 -0.002 0.173 O2 C2 #5 H2 6 1 5 0 106.983 -1.594 0.027 -0.047 0.436 H2 C2 #5 O2 5 1 6 0 106.983 -1.594 0.002 0.000 0.013 C3 C2 #5 H2 1 1 5 0 112.672 2.123 0.015 0.018 0.227 H2 C2 #5 C3 5 1 1 0 112.672 2.123 0.002 0.001 0.070 C2 O2 #6 H20 1 6 21 0 108.010 1.507 0.027 0.026 0.256 H20 O2 #6 C2 21 6 1 0 108.010 1.507 0.004 0.002 0.143 C2 C3 #7 O3 1 1 6 0 111.863 3.730 0.015 0.024 0.173 O3 C3 #7 C2 6 1 1 0 111.863 3.730 0.003 0.012 0.417 C2 C3 #7 C4 1 1 1 0 101.968 -7.640 0.015 -0.059 0.206 C4 C3 #7 C2 1 1 1 0 101.968 -7.640 0.018 -0.069 0.206 C2 C3 #7 H3 1 1 5 0 110.566 0.017 0.015 0.000 0.227 H3 C3 #7 C2 5 1 1 0 110.566 0.017 0.002 0.000 0.070 O3 C3 #7 C4 6 1 1 0 112.894 4.761 0.003 0.015 0.417 C4 C3 #7 O3 1 1 6 0 112.894 4.761 0.018 0.036 0.173 O3 C3 #7 H3 6 1 5 0 108.595 0.018 0.003 0.000 0.436 H3 C3 #7 O3 5 1 6 0 108.595 0.018 0.002 0.000 0.013 C4 C3 #7 H3 1 1 5 0 110.868 0.319 0.018 0.003 0.227 H3 C3 #7 C4 5 1 1 0 110.868 0.319 0.002 0.000 0.070 C3 O3 #8 H30 1 6 21 0 105.721 -0.782 0.003 -0.001 0.256 H30 O3 #8 C3 21 6 1 0 105.721 -0.782 0.008 -0.002 0.143 C3 C4 #9 O4 1 1 6 0 105.867 -2.266 0.018 -0.017 0.173 O4 C4 #9 C3 6 1 1 0 105.867 -2.266 0.028 -0.067 0.417 C3 C4 #9 C5 1 1 1 0 112.478 2.870 0.018 0.026 0.206 C5 C4 #9 C3 1 1 1 0 112.478 2.870 0.020 0.030 0.206 C3 C4 #9 H4 1 1 5 0 111.292 0.743 0.018 0.007 0.227 H4 C4 #9 C3 5 1 1 0 111.292 0.743 0.004 0.001 0.070 O4 C4 #9 C5 6 1 1 0 110.543 2.410 0.028 0.071 0.417 C5 C4 #9 O4 1 1 6 0 110.543 2.410 0.020 0.021 0.173 O4 C4 #9 H4 6 1 5 0 107.238 -1.339 0.028 -0.041 0.436 H4 C4 #9 O4 5 1 6 0 107.238 -1.339 0.004 0.000 0.013 C5 C4 #9 H4 1 1 5 0 109.260 -1.289 0.020 -0.015 0.227 H4 C4 #9 C5 5 1 1 0 109.260 -1.289 0.004 -0.001 0.070 C1 O4 #10 C4 1 6 1 0 107.570 0.644 0.027 0.013 0.309 C4 O4 #10 C1 1 6 1 0 107.570 0.644 0.028 0.014 0.309 C4 C5 #11 H51 1 1 5 0 110.733 0.184 0.020 0.002 0.227 H51 C5 #11 C4 5 1 1 0 110.733 0.184 0.002 0.000 0.070 C4 C5 #11 H52 1 1 5 0 111.059 0.510 0.020 0.006 0.227 H52 C5 #11 C4 5 1 1 0 111.059 0.510 0.001 0.000 0.070 C4 C5 #11 O5 1 1 6 0 109.814 1.681 0.020 0.015 0.173 O5 C5 #11 C4 6 1 1 0 109.814 1.681 0.010 0.017 0.417 H51 C5 #11 H52 5 1 5 0 109.569 0.733 0.002 0.000 0.115 H52 C5 #11 H51 5 1 5 0 109.569 0.733 0.001 0.000 0.115 H51 C5 #11 O5 5 1 6 0 107.722 -0.855 0.002 0.000 0.013 O5 C5 #11 H51 6 1 5 0 107.722 -0.855 0.010 -0.009 0.436 H52 C5 #11 O5 5 1 6 0 107.841 -0.735 0.001 0.000 0.013 O5 C5 #11 H52 6 1 5 0 107.841 -0.735 0.010 -0.008 0.436 C5 O5 #21 H50 1 6 21 0 106.969 0.466 0.010 0.003 0.256 H50 O5 #21 C5 21 6 1 0 106.969 0.466 0.001 0.000 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4620 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 O10 O20 #4 1 45 32 32 -2.836 0.026 0.150 C1 N1 O20 O10 #3 1 45 32 32 2.797 0.026 0.150 O10 N1 O20 C1 #1 32 45 32 1 -3.065 0.031 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0831 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #5 O2 #6 H20 1 1 6 21 0 76.188 0.295 0.000 0.270 0.237 C1 C2 #5 C3 #7 O3 1 1 1 6 0 155.559 0.440 -0.688 1.757 0.477 C1 C2 #5 C3 #7 C4 1 1 1 1 5 34.658 0.381 0.144 -0.547 1.126 C1 C2 #5 C3 #7 H3 1 1 1 5 0 -83.275 -0.178 0.639 -0.630 0.264 C1 O4 #10 C4 #9 C3 1 6 1 1 5 22.627 -0.374 0.000 0.243 -0.596 C1 O4 #10 C4 #9 C5 1 6 1 1 0 144.698 0.670 -0.681 0.755 0.755 C1 O4 #10 C4 #9 H4 1 6 1 5 0 -96.284 0.947 0.571 0.319 0.570 N1 C1 #1 C2 #5 O2 45 1 1 6 0 -149.176 0.156 0.000 0.000 0.300 N1 C1 #1 C2 #5 C3 45 1 1 1 0 96.010 0.196 0.000 0.000 0.300 N1 C1 #1 C2 #5 H2 45 1 1 5 0 -26.630 0.176 0.000 0.000 0.300 N1 C1 #1 O4 #10 C4 45 1 6 1 0 -117.714 0.199 0.000 0.000 0.200 O10 N1 #2 C1 #1 C2 32 45 1 1 0 -69.865 0.007 0.000 0.000 0.100 O10 N1 #2 C1 #1 O4 32 45 1 6 0 48.260 0.009 0.000 0.000 0.100 O10 N1 #2 C1 #1 H1 32 45 1 5 0 166.623 0.015 0.000 0.000 0.125 O20 N1 #2 C1 #1 C2 32 45 1 1 0 106.965 0.089 0.000 0.000 0.100 O20 N1 #2 C1 #1 O4 32 45 1 6 0 -134.911 0.086 0.000 0.000 0.100 O20 N1 #2 C1 #1 H1 32 45 1 5 0 -16.547 0.103 0.000 0.000 0.125 C2 C1 #1 O4 #10 C4 1 1 6 1 5 0.174 -0.596 0.000 0.243 -0.596 C2 C3 #7 O3 #8 H30 1 1 6 21 0 -34.908 0.177 0.000 0.270 0.237 C2 C3 #7 C4 #9 O4 1 1 1 6 5 -36.206 0.018 0.000 0.000 0.054 C2 C3 #7 C4 #9 C5 1 1 1 1 0 -157.029 0.214 0.103 0.681 0.332 C2 C3 #7 C4 #9 H4 1 1 1 5 0 79.989 -0.170 0.639 -0.630 0.264 O2 C2 #5 C1 #1 O4 6 1 1 6 0 92.263 2.128 0.408 1.397 0.961 O2 C2 #5 C1 #1 H1 6 1 1 5 0 -29.371 -0.210 -0.654 1.072 0.279 O2 C2 #5 C3 #7 O3 6 1 1 6 0 37.979 1.179 0.408 1.397 0.961 O2 C2 #5 C3 #7 C4 6 1 1 1 0 -82.921 1.496 -0.688 1.757 0.477 O2 C2 #5 C3 #7 H3 6 1 1 5 0 159.145 0.190 -0.654 1.072 0.279 C3 C2 #5 C1 #1 O4 1 1 1 6 5 -22.551 0.037 0.000 0.000 0.054 C3 C2 #5 C1 #1 H1 1 1 1 5 0 -144.185 0.016 0.639 -0.630 0.264 C3 C2 #5 O2 #6 H20 1 1 6 21 0 -172.587 0.013 0.000 0.270 0.237 C3 C4 #9 C5 #11 H51 1 1 1 5 0 70.091 -0.111 0.639 -0.630 0.264 C3 C4 #9 C5 #11 H52 1 1 1 5 0 -51.881 0.139 0.639 -0.630 0.264 C3 C4 #9 C5 #11 O5 1 1 1 6 0 -171.071 0.064 -0.688 1.757 0.477 O3 C3 #7 C2 #5 H2 6 1 1 5 0 -79.810 0.722 -0.654 1.072 0.279 O3 C3 #7 C4 #9 O4 6 1 1 6 0 -156.387 0.564 0.408 1.397 0.961 O3 C3 #7 C4 #9 C5 6 1 1 1 0 82.789 1.493 -0.688 1.757 0.477 O3 C3 #7 C4 #9 H4 6 1 1 5 0 -40.192 -0.062 -0.654 1.072 0.279 C4 C3 #7 C2 #5 H2 1 1 1 5 0 159.290 0.012 0.639 -0.630 0.264 C4 C3 #7 O3 #8 H30 1 1 6 21 0 79.422 0.317 0.000 0.270 0.237 C4 O4 #10 C1 #1 H1 1 6 1 5 0 124.692 0.900 0.571 0.319 0.570 C4 C5 #11 O5 #21 H50 1 1 6 21 0 -173.180 0.011 0.000 0.270 0.237 O4 C1 #1 C2 #5 H2 6 1 1 5 0 -145.190 0.465 -0.654 1.072 0.279 O4 C4 #9 C3 #7 H3 6 1 1 5 0 81.511 0.753 -0.654 1.072 0.279 O4 C4 #9 C5 #11 H51 6 1 1 5 0 -48.009 0.073 -0.654 1.072 0.279 O4 C4 #9 C5 #11 H52 6 1 1 5 0 -169.982 0.046 -0.654 1.072 0.279 O4 C4 #9 C5 #11 O5 6 1 1 6 0 70.828 1.593 0.408 1.397 0.961 C5 C4 #9 C3 #7 H3 1 1 1 5 0 -39.312 0.384 0.639 -0.630 0.264 H1 C1 #1 C2 #5 H2 5 1 1 5 0 93.175 -1.065 0.284 -1.386 0.314 H2 C2 #5 O2 #6 H20 5 1 6 21 0 -51.185 0.335 0.596 -0.276 0.346 H2 C2 #5 C3 #7 H3 5 1 1 5 0 41.356 -0.287 0.284 -1.386 0.314 H3 C3 #7 O3 #8 H30 5 1 6 21 0 -157.208 0.091 0.596 -0.276 0.346 H3 C3 #7 C4 #9 H4 5 1 1 5 0 -162.294 -0.059 0.284 -1.386 0.314 H4 C4 #9 C5 #11 H51 5 1 1 5 0 -165.795 -0.038 0.284 -1.386 0.314 H4 C4 #9 C5 #11 H52 5 1 1 5 0 72.233 -1.040 0.284 -1.386 0.314 H4 C4 #9 C5 #11 O5 5 1 1 6 0 -46.957 0.054 -0.654 1.072 0.279 H51 C5 #11 O5 #21 H50 5 1 6 21 0 -52.505 0.319 0.596 -0.276 0.346 H52 C5 #11 O5 #21 H50 5 1 6 21 0 65.675 0.199 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 13.5825 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 94.928 9.026 26.949 -17.923 83.058 2.844 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 O10 #3 2.972 0.581 1.254 -0.674 -11.999 3.795 0.069 C2 #5 O20 #4 3.277 0.061 0.420 -0.359 -10.899 3.795 0.069 O2 #6 N1 #2 3.687 -0.065 0.110 -0.175 -36.247 3.827 0.069 C3 #7 N1 #2 3.178 0.437 1.043 -0.606 17.280 3.984 0.070 C3 #7 O10 #3 3.151 0.198 0.661 -0.463 -15.107 3.795 0.069 C3 #7 O20 #4 4.284 -0.048 0.014 -0.062 -11.156 3.795 0.069 O3 #8 C1 #1 3.626 -0.064 0.111 -0.175 -23.964 3.771 0.068 O3 #8 O2 #6 2.643 1.345 2.390 -1.045 42.762 3.558 0.076 C4 #9 N1 #2 3.385 0.111 0.514 -0.403 16.239 3.984 0.070 C4 #9 O10 #3 3.453 -0.031 0.225 -0.256 -13.802 3.795 0.069 C4 #9 O2 #6 2.969 0.526 1.167 -0.641 -15.709 3.771 0.068 O4 #10 O10 #3 2.776 0.774 1.580 -0.806 25.660 3.590 0.076 O4 #10 O20 #4 3.422 -0.069 0.140 -0.208 20.890 3.590 0.076 O4 #10 O2 #6 3.187 -0.012 0.301 -0.313 29.302 3.558 0.076 O4 #10 O3 #8 3.620 -0.075 0.061 -0.136 25.842 3.558 0.076 C5 #11 C1 #1 3.607 -0.037 0.203 -0.240 9.919 3.938 0.068 C5 #11 N1 #2 4.292 -0.059 0.027 -0.086 17.127 3.984 0.070 C5 #11 O10 #3 3.966 -0.064 0.039 -0.103 -12.039 3.795 0.069 C5 #11 C2 #5 3.738 -0.060 0.131 -0.191 5.155 3.938 0.068 C5 #11 O3 #8 3.214 0.097 0.481 -0.384 -14.526 3.771 0.068 H1 #12 O10 #3 3.228 -0.032 0.059 -0.091 0.000 3.368 0.034 H1 #12 O20 #4 2.425 0.890 1.466 -0.577 0.000 3.368 0.034 H1 #12 O2 #6 2.587 0.327 0.686 -0.359 0.000 3.325 0.035 H1 #12 C3 #7 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028 H1 #12 C4 #9 3.099 0.028 0.177 -0.149 0.000 3.599 0.028 H2 #13 N1 #2 2.571 0.963 1.512 -0.549 0.000 3.667 0.028 H2 #13 O10 #3 2.990 0.001 0.151 -0.150 0.000 3.368 0.034 H2 #13 O20 #4 3.171 -0.028 0.074 -0.102 0.000 3.368 0.034 H2 #13 O3 #8 2.900 0.019 0.191 -0.172 0.000 3.325 0.035 H2 #13 C4 #9 3.344 -0.020 0.071 -0.091 0.000 3.599 0.028 H2 #13 O4 #10 3.333 -0.035 0.034 -0.069 0.000 3.325 0.035 H2 #13 H1 #12 2.834 -0.020 0.039 -0.059 0.000 2.970 0.022 H20 #14 C1 #1 2.750 0.073 0.280 -0.206 18.511 3.276 0.033 H20 #14 C3 #7 3.244 -0.033 0.037 -0.071 8.469 3.276 0.033 H20 #14 H1 #12 2.574 -0.013 0.058 -0.072 0.000 2.792 0.021 H20 #14 H2 #13 2.238 0.121 0.299 -0.178 0.000 2.792 0.021 H3 #15 C1 #1 2.804 0.255 0.538 -0.283 0.000 3.599 0.028 H3 #15 N1 #2 3.086 0.057 0.227 -0.170 0.000 3.667 0.028 H3 #15 O10 #3 2.650 0.269 0.595 -0.326 0.000 3.368 0.034 H3 #15 O2 #6 3.331 -0.035 0.034 -0.070 0.000 3.325 0.035 H3 #15 O4 #10 2.811 0.064 0.274 -0.210 0.000 3.325 0.035 H3 #15 C5 #11 2.656 0.537 0.938 -0.401 0.000 3.599 0.028 H3 #15 H2 #13 2.438 0.079 0.235 -0.156 0.000 2.970 0.022 H30 #16 C2 #5 2.404 0.678 1.168 -0.489 11.366 3.276 0.033 H30 #16 O2 #6 2.048 0.055 0.182 -0.127 -43.048 2.469 0.019 H30 #16 C4 #9 2.753 0.071 0.276 -0.205 9.952 3.276 0.033 H30 #16 H2 #13 2.932 -0.019 0.011 -0.031 0.000 2.792 0.021 H30 #16 H3 #15 2.814 -0.021 0.019 -0.040 0.000 2.792 0.021 H4 #17 C1 #1 2.861 0.186 0.435 -0.249 0.000 3.599 0.028 H4 #17 C2 #5 2.784 0.284 0.580 -0.296 0.000 3.599 0.028 H4 #17 O2 #6 2.825 0.056 0.260 -0.204 0.000 3.325 0.035 H4 #17 O3 #8 2.617 0.274 0.608 -0.334 0.000 3.325 0.035 H4 #17 H3 #15 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022 H4 #17 H30 #16 2.576 -0.013 0.058 -0.071 0.000 2.792 0.021 H51 #18 C1 #1 3.693 -0.027 0.020 -0.047 0.000 3.599 0.028 H51 #18 O10 #3 3.390 -0.034 0.032 -0.066 0.000 3.368 0.034 H51 #18 C3 #7 2.881 0.165 0.404 -0.238 0.000 3.599 0.028 H51 #18 O4 #10 2.627 0.259 0.585 -0.326 0.000 3.325 0.035 H51 #18 H3 #15 2.597 0.010 0.113 -0.103 0.000 2.970 0.022 H51 #18 H4 #17 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H52 #19 C3 #7 2.743 0.351 0.677 -0.326 0.000 3.599 0.028 H52 #19 O3 #8 2.941 0.005 0.162 -0.157 0.000 3.325 0.035 H52 #19 O4 #10 3.391 -0.035 0.027 -0.062 0.000 3.325 0.035 H52 #19 H3 #15 2.808 -0.018 0.044 -0.062 0.000 2.970 0.022 H52 #19 H4 #17 2.585 0.013 0.119 -0.106 0.000 2.970 0.022 H50 #20 C4 #9 3.249 -0.033 0.037 -0.070 8.455 3.276 0.033 H50 #20 H51 #18 2.226 0.134 0.318 -0.184 0.000 2.792 0.021 H50 #20 H52 #19 2.311 0.065 0.209 -0.144 0.000 2.792 0.021 O5 #21 C1 #1 4.359 -0.042 0.010 -0.052 -26.643 3.771 0.068 O5 #21 C3 #7 3.777 -0.068 0.066 -0.134 -12.390 3.771 0.068 O5 #21 O4 #10 2.965 0.202 0.701 -0.499 31.457 3.558 0.076 O5 #21 H4 #17 2.572 0.358 0.731 -0.373 0.000 3.325 0.035 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-CYANO-5,6-(METHYLENEDIOXY)BENZO(C)FURAN 981051412 New Structure Name/Conformational Index: FACYAJ RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons PI PAIR ON O OR S 13 PI PAIR ON O OR S 12 SUBRING 3 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 4 3 EXOCYCLIC MULT BOND 9 1 SUBRING 2 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C11 #1 C5A O21 #2 OFUR C31 #3 C5A C311 #4 C5B C41 #5 CB C51 #6 CB C61 #7 CB C71 #8 CB C711 #9 C5B C81 #10 CSP N91 #11 NSP O101 #12 OC=C O111 #13 OC=C C121 #14 CR H31 #15 HC H41 #16 HC H71 #17 HC H211 #18 HC H221 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C11 #1 63 O21 #2 59 C31 #3 63 C311 #4 64 C41 #5 37 C51 #6 37 C61 #7 37 C71 #8 37 C711 #9 64 C81 #10 4 N91 #11 42 O101 #12 6 O111 #13 6 C121 #14 1 H31 #15 5 H41 #16 5 H71 #17 5 H211 #18 5 H221 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C11 #1 0.000 O21 #2 0.000 C31 #3 0.000 C311 #4 0.000 C41 #5 0.000 C51 #6 0.000 C61 #7 0.000 C71 #8 0.000 C711 #9 0.000 C81 #10 0.000 N91 #11 0.000 O101 #12 0.000 O111 #13 0.000 C121 #14 0.000 H31 #15 0.000 H41 #16 0.000 H71 #17 0.000 H211 #18 0.000 H221 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C11 #1 0.160 O21 #2 -0.280 C31 #3 -0.010 C311 #4 0.000 C41 #5 -0.150 C51 #6 0.083 C61 #7 0.083 C71 #8 -0.150 C711 #9 0.000 C81 #10 0.537 N91 #11 -0.557 O101 #12 -0.363 O111 #13 -0.363 C121 #14 0.560 H31 #15 0.150 H41 #16 0.150 H71 #17 0.150 H211 #18 0.000 H221 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 41.11544 Bond Stretching 2.08440 Angle Bending 14.13265 Out-of-Plane Bending 0.00000 Stretch-Bend -1.09609 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 1.22366 Total Torsion 1.22366 Nonbonded vdW Repulsion 31.62167 vdW Attraction -16.34697 Net vdW 15.27470 Electrostatic 9.49612 RMS gradient = 2.64E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C11 #1 O21 #2 63 59 0 1.373 1.360 0.013 0.070 5.787 C11 #1 C711 #9 63 64 0 1.371 1.377 -0.006 0.017 7.118 C11 #1 C81 #10 63 4 1 1.418 1.416 0.002 0.002 5.633 O21 #2 C31 #3 59 63 0 1.371 1.360 0.011 0.046 5.787 C31 #3 C311 #4 63 64 0 1.369 1.377 -0.008 0.030 7.118 C31 #3 H31 #15 63 5 0 1.081 1.080 0.001 0.001 5.531 C311 #4 C41 #5 64 37 0 1.390 1.379 0.011 0.051 6.161 C311 #4 C711 #9 64 64 0 1.437 1.418 0.019 0.108 4.313 C41 #5 C51 #6 37 37 0 1.400 1.374 0.026 0.265 5.573 C41 #5 H41 #16 37 5 0 1.078 1.084 -0.006 0.012 5.306 C51 #6 C61 #7 37 37 0 1.418 1.374 0.044 0.727 5.573 C51 #6 O101 #12 37 6 0 1.370 1.376 -0.006 0.017 5.614 C61 #7 C71 #8 37 37 0 1.401 1.374 0.027 0.271 5.573 C61 #7 O111 #13 37 6 0 1.370 1.376 -0.006 0.017 5.614 C71 #8 C711 #9 37 64 0 1.394 1.379 0.015 0.091 6.161 C71 #8 H71 #17 37 5 0 1.079 1.084 -0.005 0.009 5.306 C81 #10 N91 #11 4 42 0 1.161 1.160 0.001 0.002 16.582 O101 #12 C121 #14 6 1 0 1.440 1.418 0.022 0.172 5.047 O111 #13 C121 #14 6 1 0 1.440 1.418 0.022 0.171 5.047 C121 #14 H211 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C121 #14 H221 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 2.0844 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O21 C11 #1 C711 59 63 64 0 109.785 110.108 -0.323 0.002 1.035 O21 C11 #1 C81 59 63 4 1 117.355 114.804 2.551 0.170 1.211 C711 C11 #1 C81 64 63 4 1 132.861 127.817 5.044 0.428 0.795 C11 O21 #2 C31 63 59 63 0 107.728 106.313 1.415 0.055 1.273 O21 C31 #3 C311 59 63 64 0 109.466 110.108 -0.642 0.009 1.035 O21 C31 #3 H31 59 63 5 0 115.505 114.076 1.429 0.035 0.784 C311 C31 #3 H31 64 63 5 0 135.029 131.721 3.308 0.135 0.577 C31 C311 #4 C41 63 64 37 0 126.979 117.966 9.013 1.512 0.906 C31 C311 #4 C711 63 64 64 0 106.888 108.239 -1.351 0.035 0.866 C41 C311 #4 C711 37 64 64 0 126.133 136.087 -9.954 1.984 0.854 C311 C41 #5 C51 64 37 37 0 107.982 112.567 -4.585 0.201 0.423 C311 C41 #5 H41 64 37 5 0 127.494 121.446 6.048 0.402 0.523 C51 C41 #5 H41 37 37 5 0 124.524 120.571 3.953 0.188 0.563 C41 C51 #6 C61 37 37 37 0 126.069 119.977 6.092 0.521 0.669 C41 C51 #6 O101 37 37 6 0 122.612 116.495 6.117 0.760 0.968 C61 C51 #6 O101 37 37 6 0 111.319 116.495 -5.176 0.589 0.968 C51 C61 #7 C71 37 37 37 0 126.106 119.977 6.129 0.527 0.669 C51 C61 #7 O111 37 37 6 0 111.321 116.495 -5.174 0.589 0.968 C71 C61 #7 O111 37 37 6 0 122.574 116.495 6.079 0.751 0.968 C61 C71 #8 C711 37 37 64 0 108.080 112.567 -4.487 0.193 0.423 C61 C71 #8 H71 37 37 5 0 124.266 120.571 3.695 0.164 0.563 C711 C71 #8 H71 64 37 5 0 127.654 121.446 6.208 0.423 0.523 C11 C711 #9 C311 63 64 64 0 106.133 108.239 -2.106 0.085 0.866 C11 C711 #9 C71 63 64 37 0 128.237 117.966 10.271 1.945 0.906 C311 C711 #9 C71 64 64 37 0 125.630 136.087 -10.457 2.197 0.854 C11 C81 #10 N91 63 4 42 1 178.854 180.000 -1.146 0.014 0.474 C51 O101 #12 C121 37 6 1 0 101.728 102.846 -1.118 0.030 1.075 C61 O111 #13 C121 37 6 1 0 101.732 102.846 -1.114 0.029 1.075 O101 C121 #14 O111 6 1 6 0 113.900 111.368 2.532 0.160 1.156 O101 C121 #14 H211 6 1 5 0 108.565 108.577 -0.012 0.000 0.781 O101 C121 #14 H221 6 1 5 0 108.566 108.577 -0.011 0.000 0.781 O111 C121 #14 H211 6 1 5 0 108.570 108.577 -0.007 0.000 0.781 O111 C121 #14 H221 6 1 5 0 108.571 108.577 -0.006 0.000 0.781 H211 C121 #14 H221 5 1 5 0 108.552 108.836 -0.284 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 14.1326 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O21 C11 #1 C711 59 63 64 0 109.785 -0.323 0.013 -0.009 0.852 C711 C11 #1 O21 64 63 59 0 109.785 -0.323 -0.006 0.002 0.332 O21 C11 #1 C81 59 63 4 1 117.355 2.551 0.013 0.025 0.300 C81 C11 #1 O21 4 63 59 1 117.355 2.551 0.002 0.004 0.300 C711 C11 #1 C81 64 63 4 1 132.861 5.044 -0.006 -0.022 0.300 C81 C11 #1 C711 4 63 64 1 132.861 5.044 0.002 0.008 0.300 C11 O21 #2 C31 63 59 63 0 107.728 1.415 0.013 0.023 0.497 C31 O21 #2 C11 63 59 63 0 107.728 1.415 0.011 0.019 0.497 O21 C31 #3 C311 59 63 64 0 109.466 -0.642 0.011 -0.015 0.852 C311 C31 #3 O21 64 63 59 0 109.466 -0.642 -0.008 0.004 0.332 O21 C31 #3 H31 59 63 5 0 115.505 1.429 0.011 0.022 0.588 H31 C31 #3 O21 5 63 59 0 115.505 1.429 0.001 0.000 0.067 C311 C31 #3 H31 64 63 5 0 135.029 3.308 -0.008 -0.023 0.370 H31 C31 #3 C311 5 63 64 0 135.029 3.308 0.001 0.001 0.055 C31 C311 #4 C41 63 64 37 0 126.979 9.013 -0.008 -0.051 0.299 C41 C311 #4 C31 37 64 63 0 126.979 9.013 0.011 0.015 0.059 C31 C311 #4 C711 63 64 64 0 106.888 -1.351 -0.008 0.005 0.206 C711 C311 #4 C31 64 64 63 0 106.888 -1.351 0.019 -0.002 0.030 C41 C311 #4 C711 37 64 64 0 126.133 -9.954 0.011 -0.075 0.277 C711 C311 #4 C41 64 64 37 0 126.133 -9.954 0.019 -0.179 0.377 C311 C41 #5 C51 64 37 37 0 107.982 -4.585 0.011 0.029 -0.229 C51 C41 #5 C311 37 37 64 0 107.982 -4.585 0.026 0.070 -0.229 C311 C41 #5 H41 64 37 5 0 127.494 6.048 0.011 0.060 0.364 H41 C41 #5 C311 5 37 64 0 127.494 6.048 -0.006 -0.014 0.167 C51 C41 #5 H41 37 37 5 0 124.524 3.953 0.026 0.066 0.250 H41 C41 #5 C51 5 37 37 0 124.524 3.953 -0.006 -0.016 0.279 C41 C51 #6 C61 37 37 37 0 126.069 6.092 0.026 -0.166 -0.411 C61 C51 #6 C41 37 37 37 0 126.069 6.092 0.044 -0.280 -0.411 C41 C51 #6 O101 37 37 6 0 122.612 6.117 0.026 0.138 0.339 O101 C51 #6 C41 6 37 37 0 122.612 6.117 -0.006 -0.082 0.830 C61 C51 #6 O101 37 37 6 0 111.319 -5.176 0.044 -0.196 0.339 O101 C51 #6 C61 6 37 37 0 111.319 -5.176 -0.006 0.069 0.830 C51 C61 #7 C71 37 37 37 0 126.106 6.129 0.044 -0.282 -0.411 C71 C61 #7 C51 37 37 37 0 126.106 6.129 0.027 -0.169 -0.411 C51 C61 #7 O111 37 37 6 0 111.321 -5.174 0.044 -0.196 0.339 O111 C61 #7 C51 6 37 37 0 111.321 -5.174 -0.006 0.070 0.830 C71 C61 #7 O111 37 37 6 0 122.574 6.079 0.027 0.138 0.339 O111 C61 #7 C71 6 37 37 0 122.574 6.079 -0.006 -0.082 0.830 C61 C71 #8 C711 37 37 64 0 108.080 -4.487 0.027 0.069 -0.229 C711 C71 #8 C61 64 37 37 0 108.080 -4.487 0.015 0.038 -0.229 C61 C71 #8 H71 37 37 5 0 124.266 3.695 0.027 0.062 0.250 H71 C71 #8 C61 5 37 37 0 124.266 3.695 -0.005 -0.012 0.279 C711 C71 #8 H71 64 37 5 0 127.654 6.208 0.015 0.083 0.364 H71 C71 #8 C711 5 37 64 0 127.654 6.208 -0.005 -0.012 0.167 C11 C711 #9 C311 63 64 64 0 106.133 -2.106 -0.006 0.006 0.206 C311 C711 #9 C11 64 64 63 0 106.133 -2.106 0.019 -0.003 0.030 C11 C711 #9 C71 63 64 37 0 128.237 10.271 -0.006 -0.044 0.299 C71 C711 #9 C11 37 64 63 0 128.237 10.271 0.015 0.022 0.059 C311 C711 #9 C71 64 64 37 0 125.630 -10.457 0.019 -0.188 0.377 C71 C711 #9 C311 37 64 64 0 125.630 -10.457 0.015 -0.106 0.277 C51 O101 #12 C121 37 6 1 0 101.728 -1.118 -0.006 0.007 0.375 C121 O101 #12 C51 1 6 37 0 101.728 -1.118 0.022 -0.010 0.163 C61 O111 #13 C121 37 6 1 0 101.732 -1.114 -0.006 0.007 0.375 C121 O111 #13 C61 1 6 37 0 101.732 -1.114 0.022 -0.010 0.163 O101 C121 #14 O111 6 1 6 0 113.900 2.532 0.022 0.045 0.320 O111 C121 #14 O101 6 1 6 0 113.900 2.532 0.022 0.045 0.320 O101 C121 #14 H211 6 1 5 0 108.565 -0.012 0.022 0.000 0.436 H211 C121 #14 O101 5 1 6 0 108.565 -0.012 0.003 0.000 0.013 O101 C121 #14 H221 6 1 5 0 108.566 -0.011 0.022 0.000 0.436 H221 C121 #14 O101 5 1 6 0 108.566 -0.011 0.003 0.000 0.013 O111 C121 #14 H211 6 1 5 0 108.570 -0.007 0.022 0.000 0.436 H211 C121 #14 O111 5 1 6 0 108.570 -0.007 0.003 0.000 0.013 O111 C121 #14 H221 6 1 5 0 108.571 -0.006 0.022 0.000 0.436 H221 C121 #14 O111 5 1 6 0 108.571 -0.006 0.003 0.000 0.013 H211 C121 #14 H221 5 1 5 0 108.552 -0.284 0.003 0.000 0.115 H221 C121 #14 H211 5 1 5 0 108.552 -0.284 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0961 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O21 C11 C711 C81 #10 59 63 64 4 0.000 0.000 0.050 O21 C11 C81 C711 #9 59 63 4 64 0.000 0.000 0.050 C711 C11 C81 O21 #2 64 63 4 59 0.000 0.000 0.050 O21 C31 C311 H31 #15 59 63 64 5 0.000 0.000 0.033 O21 C31 H31 C311 #4 59 63 5 64 0.000 0.000 0.033 C311 C31 H31 O21 #2 64 63 5 59 0.000 0.000 0.033 C31 C311 C41 C711 #9 63 64 37 64 0.000 0.000 -0.011 C31 C311 C711 C41 #5 63 64 64 37 0.000 0.000 -0.011 C41 C311 C711 C31 #3 37 64 64 63 0.000 0.000 -0.011 C311 C41 C51 H41 #16 64 37 37 5 0.000 0.000 0.012 C311 C41 H41 C51 #6 64 37 5 37 0.000 0.000 0.012 C51 C41 H41 C311 #4 37 37 5 64 0.000 0.000 0.012 C41 C51 C61 O101 #12 37 37 37 6 0.000 0.000 0.048 C41 C51 O101 C61 #7 37 37 6 37 0.000 0.000 0.048 C61 C51 O101 C41 #5 37 37 6 37 0.000 0.000 0.048 C51 C61 C71 O111 #13 37 37 37 6 0.000 0.000 0.048 C51 C61 O111 C71 #8 37 37 6 37 0.000 0.000 0.048 C71 C61 O111 C51 #6 37 37 6 37 0.000 0.000 0.048 C61 C71 C711 H71 #17 37 37 64 5 0.000 0.000 0.012 C61 C71 H71 C711 #9 37 37 5 64 0.000 0.000 0.012 C711 C71 H71 C61 #7 64 37 5 37 0.000 0.000 0.012 C11 C711 C311 C71 #8 63 64 64 37 0.000 0.000 -0.011 C11 C711 C71 C311 #4 63 64 37 64 0.000 0.000 -0.011 C311 C711 C71 C11 #1 64 64 37 63 0.000 0.000 -0.011 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C11 O21 #2 C31 #3 C311 63 59 63 64 0 0.003 0.000 0.000 7.000 0.000 C11 O21 #2 C31 #3 H31 63 59 63 5 0 -179.997 0.000 0.000 7.000 0.000 C11 C711 #9 C311 #4 C31 63 64 64 63 0 -0.004 0.000 0.000 7.000 0.000 C11 C711 #9 C311 #4 C41 63 64 64 37 0 -179.999 0.000 0.000 7.000 0.000 C11 C711 #9 C71 #8 C61 63 64 37 37 0 -179.996 0.000 0.000 7.000 0.000 C11 C711 #9 C71 #8 H71 63 64 37 5 0 0.002 0.000 0.000 7.000 0.000 O21 C11 #1 C711 #9 C311 59 63 64 64 0 0.005 0.000 0.000 7.000 0.000 O21 C11 #1 C711 #9 C71 59 63 64 37 0 -179.997 0.000 0.000 7.000 0.000 O21 C31 #3 C311 #4 C41 59 63 64 37 0 179.996 0.000 0.000 7.000 0.000 O21 C31 #3 C311 #4 C711 59 63 64 64 0 0.001 0.000 0.000 7.000 0.000 C31 O21 #2 C11 #1 C711 63 59 63 64 0 -0.005 0.000 0.000 7.000 0.000 C31 O21 #2 C11 #1 C81 63 59 63 4 0 -179.999 0.000 0.000 7.000 0.000 C31 C311 #4 C41 #5 C51 63 64 37 37 0 179.999 0.000 0.000 7.000 0.000 C31 C311 #4 C41 #5 H41 63 64 37 5 0 0.004 0.000 0.000 7.000 0.000 C31 C311 #4 C711 #9 C71 63 64 64 37 0 179.999 0.000 0.000 7.000 0.000 C311 C41 #5 C51 #6 C61 64 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C311 C41 #5 C51 #6 O101 64 37 37 6 0 179.999 0.000 0.000 7.000 0.000 C311 C711 #9 C11 #1 C81 64 64 63 4 0 179.998 0.000 0.000 7.000 0.000 C311 C711 #9 C71 #8 C61 64 64 37 37 0 0.001 0.000 0.000 7.000 0.000 C311 C711 #9 C71 #8 H71 64 64 37 5 0 179.999 0.000 0.000 7.000 0.000 C41 C311 #4 C31 #3 H31 37 64 63 5 0 -0.004 0.000 0.000 7.000 0.000 C41 C311 #4 C711 #9 C71 37 64 64 37 0 0.003 0.000 0.000 7.000 0.000 C41 C51 #6 C61 #7 C71 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C41 C51 #6 C61 #7 O111 37 37 37 6 0 179.996 0.000 0.000 7.000 0.000 C41 C51 #6 O101 #12 C121 37 37 6 1 0 -179.997 0.000 0.000 4.382 0.000 C51 C41 #5 C311 #4 C711 37 37 64 64 0 -0.006 0.000 0.000 7.000 0.000 C51 C61 #7 C71 #8 C711 37 37 37 64 0 -0.002 0.000 0.000 7.000 0.000 C51 C61 #7 C71 #8 H71 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C51 C61 #7 O111 #13 C121 37 37 6 1 5 -0.001 0.000 0.000 3.600 0.000 C51 O101 #12 C121 #14 O111 37 6 1 6 5 0.002 0.400 0.000 -0.200 0.400 C51 O101 #12 C121 #14 H211 37 6 1 5 0 -121.082 0.106 0.000 0.000 0.106 C51 O101 #12 C121 #14 H221 37 6 1 5 0 121.087 0.106 0.000 0.000 0.106 C61 C51 #6 C41 #5 H41 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C61 C51 #6 O101 #12 C121 37 37 6 1 5 -0.002 0.000 0.000 3.600 0.000 C61 O111 #13 C121 #14 O101 37 6 1 6 5 -0.001 0.400 0.000 -0.200 0.400 C61 O111 #13 C121 #14 H211 37 6 1 5 0 121.080 0.106 0.000 0.000 0.106 C61 O111 #13 C121 #14 H221 37 6 1 5 0 -121.084 0.106 0.000 0.000 0.106 C71 C61 #7 C51 #6 O101 37 37 37 6 0 -179.995 0.000 0.000 7.000 0.000 C71 C61 #7 O111 #13 C121 37 37 6 1 0 179.997 0.000 0.000 4.382 0.000 C71 C711 #9 C11 #1 C81 37 64 63 4 0 -0.004 0.000 0.000 7.000 0.000 C711 C311 #4 C31 #3 H31 64 64 63 5 0 180.000 0.000 0.000 7.000 0.000 C711 C311 #4 C41 #5 H41 64 64 37 5 0 179.999 0.000 0.000 7.000 0.000 C711 C71 #8 C61 #7 O111 64 37 37 6 0 -179.999 0.000 0.000 7.000 0.000 O101 C51 #6 C41 #5 H41 6 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 O101 C51 #6 C61 #7 O111 6 37 37 6 0 0.002 0.000 0.000 7.000 0.000 O111 C61 #7 C71 #8 H71 6 37 37 5 0 0.003 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.2237 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 24.771 15.275 31.622 -16.347 9.496 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C41 #5 C11 #1 3.593 0.081 0.452 -0.370 -1.641 4.193 0.068 C41 #5 O21 #2 3.586 -0.033 0.183 -0.216 2.877 3.916 0.061 C51 #6 C11 #1 4.010 -0.062 0.119 -0.182 1.080 4.193 0.068 C51 #6 O21 #2 4.436 -0.042 0.012 -0.054 -1.710 3.916 0.061 C51 #6 C31 #3 3.590 0.084 0.457 -0.373 -0.056 4.193 0.068 C61 #7 C11 #1 3.601 0.075 0.440 -0.365 0.900 4.193 0.068 C61 #7 O21 #2 4.442 -0.041 0.012 -0.053 -1.708 3.916 0.061 C61 #7 C31 #3 4.008 -0.062 0.120 -0.182 -0.068 4.193 0.068 C61 #7 C311 #4 2.670 6.041 8.510 -2.469 0.000 4.193 0.068 C71 #8 O21 #2 3.603 -0.036 0.173 -0.210 2.864 3.916 0.061 C71 #8 C31 #3 3.602 0.074 0.439 -0.365 0.102 4.193 0.068 C71 #8 C41 #5 3.068 1.441 2.464 -1.022 1.797 4.193 0.068 C711 #9 C51 #6 2.675 5.948 8.391 -2.442 0.000 4.193 0.068 C81 #10 C31 #3 3.542 0.111 0.506 -0.394 -0.372 4.174 0.068 C81 #10 C311 #4 3.652 0.030 0.353 -0.323 0.000 4.174 0.068 C81 #10 C61 #7 4.534 -0.056 0.023 -0.079 3.210 4.174 0.068 C81 #10 C71 #8 3.199 0.785 1.545 -0.760 -6.176 4.174 0.068 N91 #11 O21 #2 3.442 -0.047 0.183 -0.231 11.125 3.717 0.070 N91 #11 C31 #3 4.673 -0.043 0.011 -0.053 0.392 4.055 0.068 N91 #11 C71 #8 4.053 -0.068 0.068 -0.136 6.763 4.055 0.068 N91 #11 C711 #9 3.647 -0.016 0.255 -0.271 0.000 4.055 0.068 O101 #12 C311 #4 3.567 -0.024 0.214 -0.238 0.000 3.936 0.063 O101 #12 C71 #8 3.649 -0.043 0.162 -0.205 3.661 3.936 0.063 O101 #12 C711 #9 4.028 -0.061 0.047 -0.108 0.000 3.936 0.063 O111 #13 C311 #4 4.023 -0.061 0.047 -0.109 0.000 3.936 0.063 O111 #13 C41 #5 3.648 -0.043 0.163 -0.206 3.662 3.936 0.063 O111 #13 C711 #9 3.571 -0.025 0.211 -0.236 0.000 3.936 0.063 C121 #14 C311 #4 4.378 -0.057 0.026 -0.083 0.000 4.075 0.067 C121 #14 C41 #5 3.542 0.043 0.374 -0.331 -5.823 4.075 0.067 C121 #14 C71 #8 3.543 0.043 0.374 -0.331 -5.823 4.075 0.067 C121 #14 C711 #9 4.382 -0.057 0.026 -0.083 0.000 4.075 0.067 H31 #15 C11 #1 3.209 0.044 0.190 -0.146 1.834 3.793 0.025 H31 #15 C41 #5 2.991 0.186 0.416 -0.230 -1.843 3.793 0.025 H31 #15 C711 #9 3.330 0.008 0.123 -0.115 0.000 3.793 0.025 H41 #16 C31 #3 2.880 0.325 0.617 -0.293 -0.128 3.793 0.025 H41 #16 C61 #7 3.499 -0.016 0.068 -0.083 0.868 3.793 0.025 H41 #16 C711 #9 3.527 -0.018 0.061 -0.079 0.000 3.793 0.025 H41 #16 O101 #12 2.762 0.100 0.335 -0.235 -4.815 3.325 0.035 H41 #16 H31 #15 3.018 -0.021 0.018 -0.039 2.435 2.970 0.022 H71 #17 C11 #1 2.910 0.281 0.554 -0.274 2.019 3.793 0.025 H71 #17 C311 #4 3.527 -0.018 0.061 -0.079 0.000 3.793 0.025 H71 #17 C51 #6 3.499 -0.016 0.068 -0.083 0.868 3.793 0.025 H71 #17 C81 #10 3.135 0.066 0.231 -0.164 8.399 3.763 0.025 H71 #17 N91 #11 3.715 -0.028 0.017 -0.045 -7.370 3.563 0.030 H71 #17 O111 #13 2.758 0.103 0.341 -0.238 -4.822 3.325 0.035 H211 #18 C51 #6 2.931 0.253 0.514 -0.261 0.000 3.793 0.025 H211 #18 C61 #7 2.931 0.253 0.514 -0.261 0.000 3.793 0.025 H221 #19 C51 #6 2.931 0.253 0.514 -0.261 0.000 3.793 0.025 H221 #19 C61 #7 2.931 0.253 0.514 -0.261 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: INDAZOLINONE 981051412 New Structure Name/Conformational Index: FADMIG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=C N2 #2 NC=O C3 #3 C=ON C31 #4 CB C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB C71 #9 CB O9 #10 O=CN H1 #11 HNCC H2 #12 HNCO H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 N2 #2 10 C3 #3 3 C31 #4 37 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 C71 #9 37 O9 #10 7 H1 #11 28 H2 #12 28 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C31 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C71 #9 0.000 O9 #10 0.000 H1 #11 0.000 H2 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.520 N2 #2 -0.410 C3 #3 0.544 C31 #4 0.086 C4 #5 -0.150 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C71 #9 0.100 O9 #10 -0.570 H1 #11 0.400 H2 #12 0.370 H4 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 58.93382 Bond Stretching 1.99662 Angle Bending 12.15212 Out-of-Plane Bending -2.44578 Stretch-Bend -0.62748 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 11.24615 Total Torsion 11.24615 Nonbonded vdW Repulsion 24.50306 vdW Attraction -11.85238 Net vdW 12.65068 Electrostatic 23.96151 RMS gradient = 3.49E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 40 10 0 1.431 1.382 0.049 0.592 3.841 N1 #1 C71 #9 40 37 0 1.414 1.398 0.016 0.115 6.168 N1 #1 H1 #11 40 28 0 1.023 1.018 0.005 0.012 6.576 N2 #2 C3 #3 10 3 0 1.387 1.369 0.018 0.135 5.829 N2 #2 H2 #12 10 28 0 1.015 1.015 0.000 0.000 6.663 C3 #3 C31 #4 3 37 1 1.457 1.457 0.000 0.000 4.488 C3 #3 O9 #10 3 7 0 1.215 1.222 -0.007 0.042 12.950 C31 #4 C4 #5 37 37 0 1.381 1.374 0.007 0.018 5.573 C31 #4 C71 #9 37 37 0 1.391 1.374 0.017 0.118 5.573 C4 #5 C5 #6 37 37 0 1.395 1.374 0.021 0.175 5.573 C4 #5 H4 #13 37 5 0 1.084 1.084 0.000 0.000 5.306 C5 #6 C6 #7 37 37 0 1.409 1.374 0.035 0.459 5.573 C5 #6 H5 #14 37 5 0 1.088 1.084 0.004 0.006 5.306 C6 #7 C7 #8 37 37 0 1.402 1.374 0.028 0.298 5.573 C6 #7 H6 #15 37 5 0 1.088 1.084 0.004 0.007 5.306 C7 #8 C71 #9 37 37 0 1.381 1.374 0.007 0.020 5.573 C7 #8 H7 #16 37 5 0 1.085 1.084 0.001 0.000 5.306 TOTAL BOND STRAIN ENERGY = 1.9966 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C71 10 40 37 0 102.554 108.686 -6.132 1.131 1.316 N2 N1 #1 H1 10 40 28 0 112.179 109.725 2.454 0.104 0.799 C71 N1 #1 H1 37 40 28 0 109.660 110.288 -0.628 0.006 0.662 N1 N2 #2 C3 40 10 3 0 111.880 113.680 -1.800 0.087 1.216 N1 N2 #2 H2 40 10 28 0 118.683 113.000 5.683 0.513 0.754 C3 N2 #2 H2 3 10 28 0 118.744 120.277 -1.533 0.030 0.575 N2 C3 #3 C31 10 3 37 1 106.163 112.495 -6.332 1.011 1.101 N2 C3 #3 O9 10 3 7 0 127.832 127.152 0.680 0.009 0.907 C31 C3 #3 O9 37 3 7 1 125.981 119.968 6.013 0.557 0.734 C3 C31 #4 C4 3 37 37 1 130.919 114.475 16.444 4.187 0.798 C3 C31 #4 C71 3 37 37 1 105.575 114.475 -8.900 1.472 0.798 C4 C31 #4 C71 37 37 37 0 123.506 119.977 3.529 0.178 0.669 C31 C4 #5 C5 37 37 37 0 116.853 119.977 -3.124 0.146 0.669 C31 C4 #5 H4 37 37 5 0 121.130 120.571 0.559 0.004 0.563 C5 C4 #5 H4 37 37 5 0 122.017 120.571 1.446 0.026 0.563 C4 C5 #6 C6 37 37 37 0 120.563 119.977 0.586 0.005 0.669 C4 C5 #6 H5 37 37 5 0 119.798 120.571 -0.773 0.007 0.563 C6 C5 #6 H5 37 37 5 0 119.639 120.571 -0.932 0.011 0.563 C5 C6 #7 C7 37 37 37 0 121.066 119.977 1.089 0.017 0.669 C5 C6 #7 H6 37 37 5 0 119.368 120.571 -1.203 0.018 0.563 C7 C6 #7 H6 37 37 5 0 119.565 120.571 -1.006 0.013 0.563 C6 C7 #8 C71 37 37 37 0 118.134 119.977 -1.843 0.050 0.669 C6 C7 #8 H7 37 37 5 0 120.585 120.571 0.014 0.000 0.563 C71 C7 #8 H7 37 37 5 0 121.277 120.571 0.706 0.006 0.563 N1 C71 #9 C31 40 37 37 0 112.860 121.633 -8.773 1.871 1.045 N1 C71 #9 C7 40 37 37 0 127.241 121.633 5.608 0.692 1.045 C31 C71 #9 C7 37 37 37 0 119.878 119.977 -0.099 0.000 0.669 TOTAL ANGLE STRAIN ENERGY = 12.1521 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C71 10 40 37 0 102.554 -6.132 0.049 -0.224 0.300 C71 N1 #1 N2 37 40 10 0 102.554 -6.132 0.016 -0.076 0.300 N2 N1 #1 H1 10 40 28 0 112.179 2.454 0.049 0.090 0.300 H1 N1 #1 N2 28 40 10 0 112.179 2.454 0.005 0.003 0.100 C71 N1 #1 H1 37 40 28 0 109.660 -0.628 0.016 -0.011 0.423 H1 N1 #1 C71 28 40 37 0 109.660 -0.628 0.005 -0.001 0.186 N1 N2 #2 C3 40 10 3 0 111.880 -1.800 0.049 -0.066 0.300 C3 N2 #2 N1 3 10 40 0 111.880 -1.800 0.018 -0.025 0.300 N1 N2 #2 H2 40 10 28 0 118.683 5.683 0.049 0.208 0.300 H2 N2 #2 N1 28 10 40 0 118.683 5.683 0.000 0.000 0.100 C3 N2 #2 H2 3 10 28 0 118.744 -1.533 0.018 -0.010 0.137 H2 N2 #2 C3 28 10 3 0 118.744 -1.533 0.000 0.000 0.066 N2 C3 #3 C31 10 3 37 2 106.163 -6.332 0.018 -0.087 0.300 C31 C3 #3 N2 37 3 10 2 106.163 -6.332 0.000 0.000 0.300 N2 C3 #3 O9 10 3 7 0 127.832 0.680 0.018 0.011 0.353 O9 C3 #3 N2 7 3 10 0 127.832 0.680 -0.007 -0.009 0.771 C31 C3 #3 O9 37 3 7 2 125.981 6.013 0.000 0.000 0.007 O9 C3 #3 C31 7 3 37 2 125.981 6.013 -0.007 -0.071 0.707 C3 C31 #4 C4 3 37 37 1 130.919 16.444 0.000 0.000 0.179 C4 C31 #4 C3 37 37 3 1 130.919 16.444 0.007 0.060 0.217 C3 C31 #4 C71 3 37 37 1 105.575 -8.900 0.000 0.000 0.179 C71 C31 #4 C3 37 37 3 1 105.575 -8.900 0.017 -0.085 0.217 C4 C31 #4 C71 37 37 37 0 123.506 3.529 0.007 -0.024 -0.411 C71 C31 #4 C4 37 37 37 0 123.506 3.529 0.017 -0.064 -0.411 C31 C4 #5 C5 37 37 37 0 116.853 -3.124 0.007 0.021 -0.411 C5 C4 #5 C31 37 37 37 0 116.853 -3.124 0.021 0.069 -0.411 C31 C4 #5 H4 37 37 5 0 121.130 0.559 0.007 0.002 0.250 H4 C4 #5 C31 5 37 37 0 121.130 0.559 0.000 0.000 0.279 C5 C4 #5 H4 37 37 5 0 122.017 1.446 0.021 0.019 0.250 H4 C4 #5 C5 5 37 37 0 122.017 1.446 0.000 0.000 0.279 C4 C5 #6 C6 37 37 37 0 120.563 0.586 0.021 -0.013 -0.411 C6 C5 #6 C4 37 37 37 0 120.563 0.586 0.035 -0.021 -0.411 C4 C5 #6 H5 37 37 5 0 119.798 -0.773 0.021 -0.010 0.250 H5 C5 #6 C4 5 37 37 0 119.798 -0.773 0.004 -0.002 0.279 C6 C5 #6 H5 37 37 5 0 119.639 -0.932 0.035 -0.020 0.250 H5 C5 #6 C6 5 37 37 0 119.639 -0.932 0.004 -0.003 0.279 C5 C6 #7 C7 37 37 37 0 121.066 1.089 0.035 -0.039 -0.411 C7 C6 #7 C5 37 37 37 0 121.066 1.089 0.028 -0.031 -0.411 C5 C6 #7 H6 37 37 5 0 119.368 -1.203 0.035 -0.026 0.250 H6 C6 #7 C5 5 37 37 0 119.368 -1.203 0.004 -0.004 0.279 C7 C6 #7 H6 37 37 5 0 119.565 -1.006 0.028 -0.018 0.250 H6 C6 #7 C7 5 37 37 0 119.565 -1.006 0.004 -0.003 0.279 C6 C7 #8 C71 37 37 37 0 118.134 -1.843 0.028 0.053 -0.411 C71 C7 #8 C6 37 37 37 0 118.134 -1.843 0.007 0.013 -0.411 C6 C7 #8 H7 37 37 5 0 120.585 0.014 0.028 0.000 0.250 H7 C7 #8 C6 5 37 37 0 120.585 0.014 0.001 0.000 0.279 C71 C7 #8 H7 37 37 5 0 121.277 0.706 0.007 0.003 0.250 H7 C7 #8 C71 5 37 37 0 121.277 0.706 0.001 0.000 0.279 N1 C71 #9 C31 40 37 37 0 112.860 -8.773 0.016 -0.325 0.901 C31 C71 #9 N1 37 37 40 0 112.860 -8.773 0.017 -0.165 0.429 N1 C71 #9 C7 40 37 37 0 127.241 5.608 0.016 0.208 0.901 C7 C71 #9 N1 37 37 40 0 127.241 5.608 0.007 0.043 0.429 C31 C71 #9 C7 37 37 37 0 119.878 -0.099 0.017 0.002 -0.411 C7 C71 #9 C31 37 37 37 0 119.878 -0.099 0.007 0.001 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6275 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C71 H1 #11 10 40 37 28 55.163 -0.334 -0.005 N2 N1 H1 C71 #9 10 40 28 37 -59.902 -0.393 -0.005 C71 N1 H1 N2 #2 37 40 28 10 58.294 -0.372 -0.005 N1 N2 C3 H2 #12 40 10 3 28 30.929 -0.419 -0.020 N1 N2 H2 C3 #3 40 10 28 3 -32.934 -0.476 -0.020 C3 N2 H2 N1 #1 3 10 28 40 32.955 -0.476 -0.020 N2 C3 C31 O9 #10 10 3 37 7 1.341 0.005 0.116 N2 C3 O9 C31 #4 10 3 7 37 -1.631 0.007 0.116 C31 C3 O9 N2 #2 37 3 7 10 1.592 0.006 0.116 C3 C31 C4 C71 #9 3 37 37 37 -0.087 0.000 0.027 C3 C31 C71 C4 #5 3 37 37 37 0.068 0.000 0.027 C4 C31 C71 C3 #3 37 37 37 3 -0.079 0.000 0.027 C31 C4 C5 H4 #13 37 37 37 5 0.000 0.000 0.015 C31 C4 H4 C5 #6 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C31 #4 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #14 37 37 37 5 0.223 0.000 0.015 C4 C5 H5 C6 #7 37 37 5 37 -0.221 0.000 0.015 C6 C5 H5 C4 #5 37 37 5 37 0.221 0.000 0.015 C5 C6 C7 H6 #15 37 37 37 5 0.429 0.000 0.015 C5 C6 H6 C7 #8 37 37 5 37 -0.422 0.000 0.015 C7 C6 H6 C5 #6 37 37 5 37 0.422 0.000 0.015 C6 C7 C71 H7 #16 37 37 37 5 0.668 0.000 0.015 C6 C7 H7 C71 #9 37 37 5 37 -0.684 0.000 0.015 C71 C7 H7 C6 #7 37 37 5 37 0.689 0.000 0.015 N1 C71 C31 C7 #8 40 37 37 37 -1.334 0.002 0.046 N1 C71 C7 C31 #4 40 37 37 37 1.544 0.002 0.046 C31 C71 C7 N1 #1 37 37 37 40 -1.418 0.002 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.4458 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C3 #3 C31 40 10 3 37 2 9.473 0.163 0.000 6.000 0.000 N1 N2 #2 C3 #3 O9 40 10 3 7 0 -168.829 0.225 0.000 6.000 0.000 N1 C71 #9 C31 #4 C3 40 37 37 3 0 -1.459 0.005 0.000 7.000 0.000 N1 C71 #9 C31 #4 C4 40 37 37 37 0 178.459 0.005 0.000 7.000 0.000 N1 C71 #9 C7 #8 C6 40 37 37 37 0 -178.519 0.005 0.000 7.000 0.000 N1 C71 #9 C7 #8 H7 40 37 37 5 0 0.700 0.001 0.000 7.000 0.000 N2 N1 #1 C71 #9 C31 10 40 37 37 0 6.809 0.056 0.000 4.000 0.000 N2 N1 #1 C71 #9 C7 10 40 37 37 0 -174.866 0.032 0.000 4.000 0.000 N2 C3 #3 C31 #4 C4 10 3 37 37 1 175.298 0.017 0.000 2.500 0.000 N2 C3 #3 C31 #4 C71 10 3 37 37 1 -4.792 0.017 0.000 2.500 0.000 C3 N2 #2 N1 #1 C71 3 10 40 37 0 -10.016 0.000 0.000 0.000 0.000 C3 N2 #2 N1 #1 H1 3 10 40 28 0 -127.596 0.000 0.000 0.000 0.000 C3 C31 #4 C4 #5 C5 3 37 37 37 0 -179.822 0.000 0.000 7.000 0.000 C3 C31 #4 C4 #5 H4 3 37 37 5 0 0.141 0.000 0.000 7.000 0.000 C3 C31 #4 C71 #9 C7 3 37 37 37 0 -179.921 0.000 0.000 7.000 0.000 C31 C3 #3 N2 #2 H2 37 3 10 28 2 153.584 1.188 0.000 6.000 0.000 C31 C4 #5 C5 #6 C6 37 37 37 37 0 -0.256 0.000 0.000 7.000 0.000 C31 C4 #5 C5 #6 H5 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C31 C71 #9 N1 #1 H1 37 37 40 28 0 126.165 5.128 0.715 2.628 3.355 C31 C71 #9 C7 #8 C6 37 37 37 37 0 -0.299 0.000 0.000 7.000 0.000 C31 C71 #9 C7 #8 H7 37 37 37 5 0 178.920 0.002 0.000 7.000 0.000 C4 C31 #4 C3 #3 O9 37 37 3 7 1 -6.359 0.028 0.000 2.256 0.000 C4 C31 #4 C71 #9 C7 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 C7 37 37 37 37 0 -0.039 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 H6 37 37 37 5 0 -179.546 0.000 0.000 7.000 0.000 C5 C4 #5 C31 #4 C71 37 37 37 37 0 0.283 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 C71 37 37 37 37 0 0.320 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 H7 37 37 37 5 0 -178.904 0.003 0.000 7.000 0.000 C6 C5 #6 C4 #5 H4 37 37 37 5 0 179.781 0.000 0.000 7.000 0.000 C7 C6 #7 C5 #6 H5 37 37 37 5 0 179.705 0.000 0.000 7.000 0.000 C7 C71 #9 N1 #1 H1 37 37 40 28 0 -55.510 2.391 0.715 2.628 3.355 C71 N1 #1 N2 #2 H2 37 40 10 28 0 -154.152 0.000 0.000 0.000 0.000 C71 C31 #4 C3 #3 O9 37 37 3 7 1 173.551 0.028 0.000 2.256 0.000 C71 C31 #4 C4 #5 H4 37 37 37 5 0 -179.754 0.000 0.000 7.000 0.000 C71 C7 #8 C6 #7 H6 37 37 37 5 0 179.827 0.000 0.000 7.000 0.000 O9 C3 #3 N2 #2 H2 7 3 10 28 0 -24.718 1.950 1.435 4.975 -0.454 H1 N1 #1 N2 #2 H2 28 40 10 28 0 88.268 0.000 0.000 0.000 0.000 H4 C4 #5 C5 #6 H5 5 37 37 5 0 0.037 0.000 0.000 7.000 0.000 H5 C5 #6 C6 #7 H6 5 37 37 5 0 0.198 0.000 0.000 7.000 0.000 H6 C6 #7 C7 #8 H7 5 37 37 5 0 0.603 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 11.2462 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 36.612 12.651 24.503 -11.852 23.962 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 N1 #1 3.651 -0.018 0.251 -0.269 5.249 4.055 0.068 C4 #5 N2 #2 3.631 -0.010 0.269 -0.279 4.161 4.055 0.068 C5 #6 N1 #1 4.183 -0.065 0.045 -0.111 6.119 4.055 0.068 C5 #6 N2 #2 4.578 -0.047 0.014 -0.061 4.413 4.055 0.068 C5 #6 C3 #3 3.781 -0.043 0.182 -0.225 -5.303 4.095 0.067 C6 #7 N1 #1 3.739 -0.042 0.188 -0.231 5.127 4.055 0.068 C6 #7 N2 #2 4.554 -0.048 0.015 -0.063 4.436 4.055 0.068 C6 #7 C3 #3 4.165 -0.066 0.054 -0.120 -6.426 4.095 0.067 C6 #7 C31 #4 2.736 4.854 6.975 -2.121 -1.156 4.193 0.068 C7 #8 N2 #2 3.574 0.015 0.324 -0.309 4.226 4.055 0.068 C7 #8 C3 #3 3.587 0.027 0.344 -0.317 -5.585 4.095 0.067 C7 #8 C4 #5 2.842 3.356 5.022 -1.665 1.938 4.193 0.068 C71 #9 C5 #6 2.780 4.163 6.077 -1.914 -1.320 4.193 0.068 O9 #10 N1 #1 3.506 -0.059 0.146 -0.205 20.761 3.717 0.070 O9 #10 C4 #5 3.078 0.484 1.064 -0.580 6.808 3.916 0.061 O9 #10 C5 #6 4.439 -0.042 0.012 -0.053 6.325 3.916 0.061 O9 #10 C71 #9 3.444 0.018 0.299 -0.281 -4.063 3.916 0.061 H1 #11 C3 #3 3.080 -0.025 0.078 -0.102 17.306 3.299 0.033 H1 #11 C31 #4 3.052 -0.006 0.122 -0.127 2.768 3.403 0.031 H1 #11 C7 #8 2.769 0.137 0.376 -0.239 -5.301 3.403 0.031 H2 #12 C31 #4 3.191 -0.025 0.070 -0.095 2.451 3.403 0.031 H2 #12 C71 #9 3.140 -0.020 0.086 -0.106 2.888 3.403 0.031 H2 #12 H1 #11 2.636 -0.021 0.019 -0.041 13.724 2.614 0.022 H4 #13 C3 #3 2.901 0.169 0.406 -0.237 6.885 3.633 0.027 H4 #13 C6 #7 3.430 -0.008 0.086 -0.095 -1.610 3.793 0.025 H4 #13 C7 #8 3.926 -0.023 0.016 -0.039 -1.879 3.793 0.025 H4 #13 C71 #9 3.421 -0.007 0.089 -0.096 1.076 3.793 0.025 H4 #13 O9 #10 2.955 -0.010 0.133 -0.143 -9.450 3.280 0.036 H5 #14 C31 #4 3.360 0.002 0.111 -0.108 0.944 3.793 0.025 H5 #14 C7 #8 3.426 -0.008 0.087 -0.095 -1.612 3.793 0.025 H5 #14 C71 #9 3.868 -0.024 0.019 -0.043 1.271 3.793 0.025 H5 #14 H4 #13 2.511 0.039 0.168 -0.129 2.188 2.970 0.022 H6 #15 C31 #4 3.824 -0.024 0.022 -0.047 1.108 3.793 0.025 H6 #15 C4 #5 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H6 #15 C71 #9 3.376 0.000 0.105 -0.105 1.091 3.793 0.025 H6 #15 H5 #14 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H7 #16 N1 #1 2.807 0.228 0.507 -0.279 -6.799 3.563 0.030 H7 #16 C31 #4 3.392 -0.003 0.099 -0.102 0.936 3.793 0.025 H7 #16 C4 #5 3.926 -0.023 0.016 -0.039 -1.879 3.793 0.025 H7 #16 C5 #6 3.431 -0.008 0.086 -0.095 -1.610 3.793 0.025 H7 #16 H1 #11 2.808 -0.021 0.020 -0.041 6.972 2.792 0.021 H7 #16 H6 #15 2.491 0.049 0.184 -0.135 2.205 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRIMESYLHYDROXYLAMINE (AT 120 DEG.K) 981051412 New Structure Name/Conformational Index: FADVEL ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N S2 #2 SO3 S3 #3 SO2N O1 #4 O2S O2 #5 O2S O3 #6 OSO2 O4 #7 O2S O5 #8 O2S O6 #9 O2S O7 #10 O2S N1 #11 NSO2 C1 #12 CR C2 #13 CR C3 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 S2 #2 18 S3 #3 18 O1 #4 32 O2 #5 32 O3 #6 6 O4 #7 32 O5 #8 32 O6 #9 32 O7 #10 32 N1 #11 43 C1 #12 1 C2 #13 1 C3 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 O1 #4 0.000 O2 #5 0.000 O3 #6 0.000 O4 #7 0.000 O5 #8 0.000 O6 #9 0.000 O7 #10 0.000 N1 #11 0.000 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.333 S2 #2 1.379 S3 #3 1.333 O1 #4 -0.650 O2 #5 -0.650 O3 #6 -0.101 O4 #7 -0.650 O5 #8 -0.650 O6 #9 -0.650 O7 #10 -0.650 N1 #11 -0.359 C1 #12 0.105 C2 #13 0.105 C3 #14 0.105 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -106.77291 Bond Stretching 1.82124 Angle Bending 5.71567 Out-of-Plane Bending 0.00000 Stretch-Bend -1.69510 Bond Torsion Rotatable Bonds 5.78626 Ring Bonds 0.00000 Total Torsion 5.78626 Nonbonded vdW Repulsion 29.14888 vdW Attraction -23.20033 Net vdW 5.94855 Electrostatic -124.34952 RMS gradient = 4.08E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #4 18 32 0 1.448 1.450 -0.002 0.003 10.748 S1 #1 O2 #5 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #1 N1 #11 18 43 0 1.659 1.710 -0.051 0.672 3.301 S1 #1 C1 #12 18 1 0 1.780 1.772 0.008 0.016 3.258 S2 #2 O3 #6 18 6 0 1.646 1.630 0.016 0.098 5.326 S2 #2 O4 #7 18 32 0 1.448 1.450 -0.002 0.003 10.748 S2 #2 O5 #8 18 32 0 1.451 1.450 0.001 0.000 10.748 S2 #2 C3 #14 18 1 0 1.776 1.772 0.004 0.004 3.258 S3 #3 O6 #9 18 32 0 1.453 1.450 0.003 0.005 10.748 S3 #3 O7 #10 18 32 0 1.448 1.450 -0.002 0.004 10.748 S3 #3 N1 #11 18 43 0 1.654 1.710 -0.056 0.842 3.301 S3 #3 C2 #13 18 1 0 1.785 1.772 0.013 0.039 3.258 O3 #6 N1 #11 6 43 0 1.447 1.426 0.021 0.118 3.937 C1 #12 H1 #15 1 5 0 1.091 1.093 -0.002 0.001 4.766 C1 #12 H2 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #12 H3 #17 1 5 0 1.089 1.093 -0.004 0.005 4.766 C2 #13 H4 #18 1 5 0 1.091 1.093 -0.002 0.002 4.766 C2 #13 H5 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #13 H6 #20 1 5 0 1.089 1.093 -0.004 0.005 4.766 C3 #14 H7 #21 1 5 0 1.089 1.093 -0.004 0.004 4.766 C3 #14 H8 #22 1 5 0 1.092 1.093 -0.001 0.000 4.766 C3 #14 H9 #23 1 5 0 1.092 1.093 -0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.8212 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 119.532 120.924 -1.392 0.067 1.569 O1 S1 #1 N1 32 18 43 0 108.973 108.548 0.425 0.006 1.569 O1 S1 #1 C1 32 18 1 0 108.623 107.066 1.557 0.076 1.446 O2 S1 #1 N1 32 18 43 0 108.314 108.548 -0.234 0.002 1.569 O2 S1 #1 C1 32 18 1 0 107.239 107.066 0.173 0.001 1.446 N1 S1 #1 C1 43 18 1 0 102.891 98.014 4.877 0.730 1.449 O3 S2 #2 O4 6 18 32 0 108.558 108.063 0.495 0.010 1.837 O3 S2 #2 O5 6 18 32 0 110.196 108.063 2.133 0.180 1.837 O3 S2 #2 C3 6 18 1 0 97.598 95.671 1.927 0.140 1.744 O4 S2 #2 O5 32 18 32 0 122.055 120.924 1.131 0.044 1.569 O4 S2 #2 C3 32 18 1 0 107.431 107.066 0.365 0.004 1.446 O5 S2 #2 C3 32 18 1 0 108.193 107.066 1.127 0.040 1.446 O6 S3 #3 O7 32 18 32 0 119.720 120.924 -1.204 0.050 1.569 O6 S3 #3 N1 32 18 43 0 107.073 108.548 -1.475 0.076 1.569 O6 S3 #3 C2 32 18 1 0 106.696 107.066 -0.370 0.004 1.446 O7 S3 #3 N1 32 18 43 0 108.805 108.548 0.257 0.002 1.569 O7 S3 #3 C2 32 18 1 0 108.161 107.066 1.095 0.038 1.446 N1 S3 #3 C2 43 18 1 0 105.523 98.014 7.509 1.697 1.449 S2 O3 #6 N1 18 6 43 0 111.308 108.479 2.829 0.294 1.710 S1 N1 #11 S3 18 43 18 0 124.194 120.463 3.731 0.340 1.144 S1 N1 #11 O3 18 43 6 0 108.247 104.311 3.936 0.553 1.673 S3 N1 #11 O3 18 43 6 0 107.904 104.311 3.593 0.462 1.673 S1 C1 #12 H1 18 1 5 0 108.971 106.855 2.116 0.064 0.663 S1 C1 #12 H2 18 1 5 0 107.628 106.855 0.773 0.009 0.663 S1 C1 #12 H3 18 1 5 0 109.870 106.855 3.015 0.129 0.663 H1 C1 #12 H2 5 1 5 0 109.538 108.836 0.702 0.006 0.516 H1 C1 #12 H3 5 1 5 0 111.569 108.836 2.733 0.083 0.516 H2 C1 #12 H3 5 1 5 0 109.181 108.836 0.345 0.001 0.516 S3 C2 #13 H4 18 1 5 0 109.554 106.855 2.699 0.104 0.663 S3 C2 #13 H5 18 1 5 0 107.316 106.855 0.461 0.003 0.663 S3 C2 #13 H6 18 1 5 0 109.981 106.855 3.126 0.139 0.663 H4 C2 #13 H5 5 1 5 0 109.202 108.836 0.366 0.002 0.516 H4 C2 #13 H6 5 1 5 0 111.953 108.836 3.117 0.107 0.516 H5 C2 #13 H6 5 1 5 0 108.716 108.836 -0.120 0.000 0.516 S2 C3 #14 H7 18 1 5 0 109.455 106.855 2.600 0.096 0.663 S2 C3 #14 H8 18 1 5 0 107.876 106.855 1.021 0.015 0.663 S2 C3 #14 H9 18 1 5 0 108.984 106.855 2.129 0.065 0.663 H7 C3 #14 H8 5 1 5 0 109.486 108.836 0.650 0.005 0.516 H7 C3 #14 H9 5 1 5 0 111.172 108.836 2.336 0.061 0.516 H8 C3 #14 H9 5 1 5 0 109.803 108.836 0.967 0.011 0.516 TOTAL ANGLE STRAIN ENERGY = 5.7157 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 119.532 -1.392 -0.002 0.003 0.404 O2 S1 #1 O1 32 18 32 0 119.532 -1.392 -0.001 0.001 0.404 O1 S1 #1 N1 32 18 43 0 108.973 0.425 -0.002 -0.001 0.384 N1 S1 #1 O1 43 18 32 0 108.973 0.425 -0.051 -0.015 0.281 O1 S1 #1 C1 32 18 1 0 108.623 1.557 -0.002 -0.003 0.390 C1 S1 #1 O1 1 18 32 0 108.623 1.557 0.008 -0.003 -0.091 O2 S1 #1 N1 32 18 43 0 108.314 -0.234 -0.001 0.000 0.384 N1 S1 #1 O2 43 18 32 0 108.314 -0.234 -0.051 0.008 0.281 O2 S1 #1 C1 32 18 1 0 107.239 0.173 -0.001 0.000 0.390 C1 S1 #1 O2 1 18 32 0 107.239 0.173 0.008 0.000 -0.091 N1 S1 #1 C1 43 18 1 0 102.891 4.877 -0.051 -0.376 0.607 C1 S1 #1 N1 1 18 43 0 102.891 4.877 0.008 -0.001 -0.008 O3 S2 #2 O4 6 18 32 0 108.558 0.495 0.016 0.002 0.123 O4 S2 #2 O3 32 18 6 0 108.558 0.495 -0.002 -0.001 0.369 O3 S2 #2 O5 6 18 32 0 110.196 2.133 0.016 0.011 0.123 O5 S2 #2 O3 32 18 6 0 110.196 2.133 0.001 0.001 0.369 O3 S2 #2 C3 6 18 1 0 97.598 1.927 0.016 0.017 0.213 C3 S2 #2 O3 1 18 6 0 97.598 1.927 0.004 0.000 0.003 O4 S2 #2 O5 32 18 32 0 122.055 1.131 -0.002 -0.002 0.404 O5 S2 #2 O4 32 18 32 0 122.055 1.131 0.001 0.001 0.404 O4 S2 #2 C3 32 18 1 0 107.431 0.365 -0.002 -0.001 0.390 C3 S2 #2 O4 1 18 32 0 107.431 0.365 0.004 0.000 -0.091 O5 S2 #2 C3 32 18 1 0 108.193 1.127 0.001 0.001 0.390 C3 S2 #2 O5 1 18 32 0 108.193 1.127 0.004 -0.001 -0.091 O6 S3 #3 O7 32 18 32 0 119.720 -1.204 0.003 -0.003 0.404 O7 S3 #3 O6 32 18 32 0 119.720 -1.204 -0.002 0.003 0.404 O6 S3 #3 N1 32 18 43 0 107.073 -1.475 0.003 -0.004 0.384 N1 S3 #3 O6 43 18 32 0 107.073 -1.475 -0.056 0.059 0.281 O6 S3 #3 C2 32 18 1 0 106.696 -0.370 0.003 -0.001 0.390 C2 S3 #3 O6 1 18 32 0 106.696 -0.370 0.013 0.001 -0.091 O7 S3 #3 N1 32 18 43 0 108.805 0.257 -0.002 -0.001 0.384 N1 S3 #3 O7 43 18 32 0 108.805 0.257 -0.056 -0.010 0.281 O7 S3 #3 C2 32 18 1 0 108.161 1.095 -0.002 -0.002 0.390 C2 S3 #3 O7 1 18 32 0 108.161 1.095 0.013 -0.003 -0.091 N1 S3 #3 C2 43 18 1 0 105.523 7.509 -0.056 -0.644 0.607 C2 S3 #3 N1 1 18 43 0 105.523 7.509 0.013 -0.002 -0.008 S2 O3 #6 N1 18 6 43 0 111.308 2.829 0.016 0.058 0.500 N1 O3 #6 S2 43 6 18 0 111.308 2.829 0.021 0.044 0.300 S1 N1 #11 S3 18 43 18 0 124.194 3.731 -0.051 -0.237 0.500 S3 N1 #11 S1 18 43 18 0 124.194 3.731 -0.056 -0.264 0.500 S1 N1 #11 O3 18 43 6 0 108.247 3.936 -0.051 -0.250 0.500 O3 N1 #11 S1 6 43 18 0 108.247 3.936 0.021 0.062 0.300 S3 N1 #11 O3 18 43 6 0 107.904 3.593 -0.056 -0.254 0.500 O3 N1 #11 S3 6 43 18 0 107.904 3.593 0.021 0.056 0.300 S1 C1 #12 H1 18 1 5 0 108.971 2.116 0.008 0.010 0.218 H1 C1 #12 S1 5 1 18 0 108.971 2.116 -0.002 -0.001 0.121 S1 C1 #12 H2 18 1 5 0 107.628 0.773 0.008 0.004 0.218 H2 C1 #12 S1 5 1 18 0 107.628 0.773 0.000 0.000 0.121 S1 C1 #12 H3 18 1 5 0 109.870 3.015 0.008 0.014 0.218 H3 C1 #12 S1 5 1 18 0 109.870 3.015 -0.004 -0.003 0.121 H1 C1 #12 H2 5 1 5 0 109.538 0.702 -0.002 0.000 0.115 H2 C1 #12 H1 5 1 5 0 109.538 0.702 0.000 0.000 0.115 H1 C1 #12 H3 5 1 5 0 111.569 2.733 -0.002 -0.001 0.115 H3 C1 #12 H1 5 1 5 0 111.569 2.733 -0.004 -0.003 0.115 H2 C1 #12 H3 5 1 5 0 109.181 0.345 0.000 0.000 0.115 H3 C1 #12 H2 5 1 5 0 109.181 0.345 -0.004 0.000 0.115 S3 C2 #13 H4 18 1 5 0 109.554 2.699 0.013 0.019 0.218 H4 C2 #13 S3 5 1 18 0 109.554 2.699 -0.002 -0.002 0.121 S3 C2 #13 H5 18 1 5 0 107.316 0.461 0.013 0.003 0.218 H5 C2 #13 S3 5 1 18 0 107.316 0.461 0.000 0.000 0.121 S3 C2 #13 H6 18 1 5 0 109.981 3.126 0.013 0.022 0.218 H6 C2 #13 S3 5 1 18 0 109.981 3.126 -0.004 -0.004 0.121 H4 C2 #13 H5 5 1 5 0 109.202 0.366 -0.002 0.000 0.115 H5 C2 #13 H4 5 1 5 0 109.202 0.366 0.000 0.000 0.115 H4 C2 #13 H6 5 1 5 0 111.953 3.117 -0.002 -0.002 0.115 H6 C2 #13 H4 5 1 5 0 111.953 3.117 -0.004 -0.003 0.115 H5 C2 #13 H6 5 1 5 0 108.716 -0.120 0.000 0.000 0.115 H6 C2 #13 H5 5 1 5 0 108.716 -0.120 -0.004 0.000 0.115 S2 C3 #14 H7 18 1 5 0 109.455 2.600 0.004 0.006 0.218 H7 C3 #14 S2 5 1 18 0 109.455 2.600 -0.004 -0.003 0.121 S2 C3 #14 H8 18 1 5 0 107.876 1.021 0.004 0.002 0.218 H8 C3 #14 S2 5 1 18 0 107.876 1.021 -0.001 0.000 0.121 S2 C3 #14 H9 18 1 5 0 108.984 2.129 0.004 0.005 0.218 H9 C3 #14 S2 5 1 18 0 108.984 2.129 -0.001 -0.001 0.121 H7 C3 #14 H8 5 1 5 0 109.486 0.650 -0.004 -0.001 0.115 H8 C3 #14 H7 5 1 5 0 109.486 0.650 -0.001 0.000 0.115 H7 C3 #14 H9 5 1 5 0 111.172 2.336 -0.004 -0.002 0.115 H9 C3 #14 H7 5 1 5 0 111.172 2.336 -0.001 -0.001 0.115 H8 C3 #14 H9 5 1 5 0 109.803 0.967 -0.001 0.000 0.115 H9 C3 #14 H8 5 1 5 0 109.803 0.967 -0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.6951 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 S3 O3 #6 18 43 18 6 -48.470 0.000 0.000 S1 N1 O3 S3 #3 18 43 6 18 40.691 0.000 0.000 S3 N1 O3 S1 #1 18 43 6 18 -40.595 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #11 S3 #3 O6 18 43 18 32 0 173.609 0.010 0.000 0.000 0.350 S1 N1 #11 S3 #3 O7 18 43 18 32 0 -55.664 0.004 0.000 0.000 0.350 S1 N1 #11 S3 #3 C2 18 43 18 1 0 60.204 0.000 0.000 0.000 0.350 S1 N1 #11 O3 #6 S2 18 43 6 18 0 100.282 0.207 0.000 0.000 0.274 S2 O3 #6 N1 #11 S3 18 6 43 18 0 -122.967 0.272 0.000 0.000 0.274 S3 N1 #11 S1 #1 O1 18 43 18 32 0 -43.121 0.064 0.000 0.000 0.350 S3 N1 #11 S1 #1 O2 18 43 18 32 0 -174.636 0.007 0.000 0.000 0.350 S3 N1 #11 S1 #1 C1 18 43 18 1 0 72.036 0.034 0.000 0.000 0.350 O1 S1 #1 N1 #11 O3 32 18 43 6 0 84.858 0.128 0.000 0.000 0.350 O1 S1 #1 C1 #12 H1 32 18 1 5 0 167.079 0.072 0.000 0.585 0.388 O1 S1 #1 C1 #12 H2 32 18 1 5 0 -74.216 0.593 0.000 0.585 0.388 O1 S1 #1 C1 #12 H3 32 18 1 5 0 44.560 0.348 0.000 0.585 0.388 O2 S1 #1 N1 #11 O3 32 18 43 6 0 -46.658 0.041 0.000 0.000 0.350 O2 S1 #1 C1 #12 H1 32 18 1 5 0 -62.443 0.461 0.000 0.585 0.388 O2 S1 #1 C1 #12 H2 32 18 1 5 0 56.262 0.408 0.000 0.585 0.388 O2 S1 #1 C1 #12 H3 32 18 1 5 0 175.039 0.011 0.000 0.585 0.388 O3 S2 #2 C3 #14 H7 6 18 1 5 0 -68.132 0.004 0.000 0.000 0.099 O3 S2 #2 C3 #14 H8 6 18 1 5 0 172.813 0.003 0.000 0.000 0.099 O3 S2 #2 C3 #14 H9 6 18 1 5 0 53.643 0.003 0.000 0.000 0.099 O3 N1 #11 S1 #1 C1 6 43 18 1 0 -159.985 0.088 0.000 0.000 0.350 O3 N1 #11 S3 #3 O6 6 43 18 32 0 45.488 0.048 0.000 0.000 0.350 O3 N1 #11 S3 #3 O7 6 43 18 32 0 176.214 0.003 0.000 0.000 0.350 O3 N1 #11 S3 #3 C2 6 43 18 1 0 -67.917 0.015 0.000 0.000 0.350 O4 S2 #2 O3 #6 N1 32 18 6 43 0 -132.432 0.090 0.000 0.000 0.100 O4 S2 #2 C3 #14 H7 32 18 1 5 0 179.632 0.000 0.000 0.585 0.388 O4 S2 #2 C3 #14 H8 32 18 1 5 0 60.577 0.444 0.000 0.585 0.388 O4 S2 #2 C3 #14 H9 32 18 1 5 0 -58.592 0.427 0.000 0.585 0.388 O5 S2 #2 O3 #6 N1 32 18 6 43 0 3.623 0.099 0.000 0.000 0.100 O5 S2 #2 C3 #14 H7 32 18 1 5 0 46.101 0.353 0.000 0.585 0.388 O5 S2 #2 C3 #14 H8 32 18 1 5 0 -72.953 0.578 0.000 0.585 0.388 O5 S2 #2 C3 #14 H9 32 18 1 5 0 167.877 0.064 0.000 0.585 0.388 O6 S3 #3 C2 #13 H4 32 18 1 5 0 -66.103 0.499 0.000 0.585 0.388 O6 S3 #3 C2 #13 H5 32 18 1 5 0 52.343 0.382 0.000 0.585 0.388 O6 S3 #3 C2 #13 H6 32 18 1 5 0 170.442 0.040 0.000 0.585 0.388 O7 S3 #3 C2 #13 H4 32 18 1 5 0 163.873 0.110 0.000 0.585 0.388 O7 S3 #3 C2 #13 H5 32 18 1 5 0 -77.681 0.636 0.000 0.585 0.388 O7 S3 #3 C2 #13 H6 32 18 1 5 0 40.419 0.339 0.000 0.585 0.388 N1 S1 #1 C1 #12 H1 43 18 1 5 0 51.670 -0.248 0.000 -0.412 0.121 N1 S1 #1 C1 #12 H2 43 18 1 5 0 170.375 -0.004 0.000 -0.412 0.121 N1 S1 #1 C1 #12 H3 43 18 1 5 0 -70.849 -0.358 0.000 -0.412 0.121 N1 S3 #3 C2 #13 H4 43 18 1 5 0 47.565 -0.212 0.000 -0.412 0.121 N1 S3 #3 C2 #13 H5 43 18 1 5 0 166.011 -0.009 0.000 -0.412 0.121 N1 S3 #3 C2 #13 H6 43 18 1 5 0 -75.890 -0.368 0.000 -0.412 0.121 N1 O3 #6 S2 #2 C3 43 6 18 1 0 116.248 0.099 0.000 0.000 0.100 TOTAL TORSION STRAIN ENERGY = 5.7863 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -112.615 5.949 29.149 -23.200 -124.350 5.786 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 3.504 0.102 1.366 -1.263 128.758 3.997 0.268 S3 #3 S2 #2 3.738 -0.207 0.622 -0.829 120.784 3.997 0.268 O1 #4 S2 #2 4.521 -0.076 0.015 -0.091 -65.087 3.830 0.136 O1 #4 S3 #3 3.221 0.287 1.123 -0.837 -65.967 3.830 0.136 O2 #5 S2 #2 3.191 0.360 1.249 -0.889 -91.809 3.830 0.136 O2 #5 S3 #3 4.096 -0.118 0.057 -0.175 -52.041 3.830 0.136 O3 #6 O1 #4 3.178 0.009 0.345 -0.337 5.050 3.590 0.076 O3 #6 O2 #5 2.789 0.723 1.506 -0.782 5.742 3.590 0.076 O4 #7 S1 #1 4.105 -0.117 0.055 -0.172 -69.233 3.830 0.136 O4 #7 O2 #5 3.351 -0.051 0.201 -0.252 41.247 3.620 0.076 O5 #8 S1 #1 3.546 -0.091 0.357 -0.448 -80.001 3.830 0.136 O5 #8 S3 #3 3.861 -0.135 0.122 -0.257 -73.556 3.830 0.136 O5 #8 O2 #5 3.260 -0.020 0.282 -0.302 42.388 3.620 0.076 O6 #9 S1 #1 4.084 -0.119 0.059 -0.178 -52.195 3.830 0.136 O6 #9 S2 #2 3.588 -0.106 0.309 -0.415 -81.793 3.830 0.136 O6 #9 O3 #6 2.742 0.926 1.798 -0.872 5.839 3.590 0.076 O6 #9 O5 #8 3.805 -0.070 0.040 -0.110 36.398 3.620 0.076 O7 #10 S1 #1 3.311 0.116 0.816 -0.700 -64.199 3.830 0.136 O7 #10 O1 #4 3.590 -0.076 0.085 -0.161 38.549 3.620 0.076 O7 #10 O3 #6 3.758 -0.071 0.042 -0.113 4.281 3.590 0.076 N1 #11 O4 #7 3.624 -0.068 0.118 -0.186 15.820 3.767 0.072 N1 #11 O5 #8 2.674 2.184 3.504 -1.320 21.334 3.767 0.072 C1 #12 S2 #2 4.663 -0.077 0.016 -0.093 10.218 3.968 0.135 C1 #12 S3 #3 3.512 0.016 0.612 -0.596 9.803 3.968 0.135 C1 #12 O3 #6 3.960 -0.062 0.036 -0.099 -0.658 3.771 0.068 C1 #12 O5 #8 4.152 -0.055 0.021 -0.077 -5.404 3.795 0.069 C1 #12 O7 #10 3.132 0.226 0.707 -0.481 -7.136 3.795 0.069 C2 #13 S1 #1 3.447 0.090 0.763 -0.673 9.985 3.968 0.135 C2 #13 S2 #2 4.692 -0.074 0.015 -0.089 10.155 3.968 0.135 C2 #13 O1 #4 2.954 0.637 1.337 -0.700 -7.558 3.795 0.069 C2 #13 O3 #6 3.116 0.216 0.685 -0.469 -0.833 3.771 0.068 C2 #13 C1 #12 4.392 -0.050 0.016 -0.066 0.827 3.938 0.068 C3 #14 S3 #3 4.098 -0.129 0.089 -0.218 11.224 3.968 0.135 C3 #14 O6 #9 3.300 0.044 0.387 -0.343 -6.778 3.795 0.069 C3 #14 N1 #11 3.579 -0.036 0.214 -0.250 -2.592 3.914 0.070 H1 #15 S3 #3 3.696 -0.054 0.045 -0.099 0.000 3.643 0.054 H1 #15 O1 #4 3.529 -0.032 0.019 -0.051 0.000 3.368 0.034 H1 #15 O2 #5 2.870 0.050 0.245 -0.195 0.000 3.368 0.034 H1 #15 O5 #8 3.572 -0.031 0.016 -0.047 0.000 3.368 0.034 H1 #15 O7 #10 3.309 -0.034 0.043 -0.077 0.000 3.368 0.034 H1 #15 N1 #11 2.809 0.226 0.504 -0.278 0.000 3.563 0.030 H2 #16 O1 #4 2.969 0.008 0.164 -0.157 0.000 3.368 0.034 H2 #16 O2 #5 2.802 0.094 0.322 -0.228 0.000 3.368 0.034 H2 #16 N1 #11 3.630 -0.029 0.023 -0.053 0.000 3.563 0.030 H3 #17 S3 #3 3.269 -0.011 0.209 -0.220 0.000 3.643 0.054 H3 #17 O1 #4 2.785 0.108 0.345 -0.237 0.000 3.368 0.034 H3 #17 O2 #5 3.528 -0.032 0.019 -0.051 0.000 3.368 0.034 H3 #17 O7 #10 2.520 0.554 1.005 -0.451 0.000 3.368 0.034 H3 #17 N1 #11 2.989 0.067 0.253 -0.186 0.000 3.563 0.030 H4 #18 S1 #1 3.536 -0.053 0.079 -0.132 0.000 3.643 0.054 H4 #18 O1 #4 3.025 -0.007 0.131 -0.139 0.000 3.368 0.034 H4 #18 O3 #6 2.705 0.155 0.424 -0.270 0.000 3.325 0.035 H4 #18 O6 #9 2.903 0.033 0.215 -0.181 0.000 3.368 0.034 H4 #18 O7 #10 3.526 -0.032 0.019 -0.051 0.000 3.368 0.034 H4 #18 N1 #11 2.847 0.180 0.435 -0.255 0.000 3.563 0.030 H5 #19 O6 #9 2.764 0.127 0.376 -0.249 0.000 3.368 0.034 H5 #19 O7 #10 2.989 0.002 0.152 -0.150 0.000 3.368 0.034 H5 #19 N1 #11 3.657 -0.029 0.021 -0.050 0.000 3.563 0.030 H6 #20 S1 #1 3.275 -0.013 0.204 -0.217 0.000 3.643 0.054 H6 #20 O1 #4 2.433 0.855 1.419 -0.564 0.000 3.368 0.034 H6 #20 O6 #9 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034 H6 #20 O7 #10 2.757 0.134 0.387 -0.253 0.000 3.368 0.034 H6 #20 N1 #11 3.090 0.022 0.172 -0.150 0.000 3.563 0.030 H7 #21 S3 #3 3.614 -0.054 0.060 -0.114 0.000 3.643 0.054 H7 #21 O3 #6 2.833 0.051 0.252 -0.200 0.000 3.325 0.035 H7 #21 O4 #7 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034 H7 #21 O5 #8 2.776 0.115 0.357 -0.242 0.000 3.368 0.034 H7 #21 O6 #9 2.572 0.419 0.814 -0.395 0.000 3.368 0.034 H7 #21 N1 #11 3.468 -0.029 0.042 -0.071 0.000 3.563 0.030 H8 #22 O3 #6 3.540 -0.031 0.016 -0.047 0.000 3.325 0.035 H8 #22 O4 #7 2.838 0.068 0.278 -0.210 0.000 3.368 0.034 H8 #22 O5 #8 2.952 0.013 0.176 -0.163 0.000 3.368 0.034 H9 #23 O3 #6 2.692 0.169 0.447 -0.278 0.000 3.325 0.035 H9 #23 O4 #7 2.840 0.067 0.276 -0.209 0.000 3.368 0.034 H9 #23 O5 #8 3.525 -0.032 0.019 -0.051 0.000 3.368 0.034 H9 #23 O6 #9 3.500 -0.033 0.021 -0.054 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (2S,SS)-2-AMINO-4-(S-METHYLSULFONIMIDOYL)-BUTANOIC ACID (AB 981051412 New Structure Name/Conformational Index: FADVUB ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SNO O1 #2 O-S N1 #3 NSO C1 #4 CR C2 #5 CR C3 #6 CR C4 #7 CR N2 #8 NR+ C5 #9 CO2M O2 #10 O2CM O3 #11 O2CM H1 #12 HNSO H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC H10 #21 HNR+ H11 #22 HNR+ H12 #23 HNR+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 N1 #3 48 C1 #4 1 C2 #5 1 C3 #6 1 C4 #7 1 N2 #8 34 C5 #9 41 O2 #10 32 O3 #11 32 H1 #12 28 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 H10 #21 36 H11 #22 36 H12 #23 36 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 N2 #8 1.000 C5 #9 0.000 O2 #10 -0.500 O3 #11 -0.500 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 H12 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.029 O1 #2 -0.650 N1 #3 -0.990 C1 #4 0.105 C2 #5 0.105 C3 #6 0.000 C4 #7 0.397 N2 #8 -0.853 C5 #9 0.906 O2 #10 -0.900 O3 #11 -0.900 H1 #12 0.400 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.450 H11 #22 0.450 H12 #23 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -32.54551 Bond Stretching 1.94023 Angle Bending 7.56058 Out-of-Plane Bending 0.18067 Stretch-Bend -0.43670 Bond Torsion Rotatable Bonds 3.08590 Ring Bonds 0.00000 Total Torsion 3.08590 Nonbonded vdW Repulsion 32.68052 vdW Attraction -19.14448 Net vdW 13.53604 Electrostatic -58.41223 RMS gradient = 2.85E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.451 1.450 0.001 0.001 10.748 S1 #1 N1 #3 18 48 0 1.543 1.540 0.003 0.003 6.186 S1 #1 C1 #4 18 1 0 1.782 1.772 0.010 0.022 3.258 S1 #1 C2 #5 18 1 0 1.789 1.772 0.017 0.066 3.258 N1 #3 H1 #12 48 28 0 1.021 1.024 -0.003 0.004 6.413 C1 #4 H2 #13 1 5 0 1.092 1.093 -0.001 0.001 4.766 C1 #4 H3 #14 1 5 0 1.091 1.093 -0.002 0.001 4.766 C1 #4 H4 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766 C2 #5 C3 #6 1 1 0 1.531 1.508 0.023 0.160 4.258 C2 #5 H5 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #5 H6 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #6 C4 #7 1 1 0 1.520 1.508 0.012 0.044 4.258 C3 #6 H7 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #6 H8 #19 1 5 0 1.098 1.093 0.005 0.007 4.766 C4 #7 N2 #8 1 34 0 1.520 1.480 0.040 0.414 3.844 C4 #7 C5 #9 1 41 0 1.562 1.510 0.052 0.682 3.830 C4 #7 H9 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 N2 #8 H10 #21 34 36 0 1.053 1.028 0.025 0.256 6.163 N2 #8 H11 #22 34 36 0 1.019 1.028 -0.009 0.040 6.163 N2 #8 H12 #23 34 36 0 1.023 1.028 -0.005 0.011 6.163 C5 #9 O2 #10 41 32 0 1.249 1.261 -0.012 0.108 9.756 C5 #9 O3 #11 41 32 0 1.274 1.261 0.013 0.112 9.756 TOTAL BOND STRAIN ENERGY = 1.9402 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 N1 32 18 48 0 122.727 126.841 -4.114 0.469 1.229 O1 S1 #1 C1 32 18 1 0 107.962 107.066 0.896 0.025 1.446 O1 S1 #1 C2 32 18 1 0 107.113 107.066 0.047 0.000 1.446 N1 S1 #1 C1 48 18 1 0 107.182 106.586 0.596 0.010 1.277 N1 S1 #1 C2 48 18 1 0 106.959 106.586 0.373 0.004 1.277 C1 S1 #1 C2 1 18 1 0 103.269 101.166 2.103 0.117 1.230 S1 N1 #3 H1 18 48 28 0 111.503 113.969 -2.466 0.100 0.736 S1 C1 #4 H2 18 1 5 0 109.194 106.855 2.339 0.078 0.663 S1 C1 #4 H3 18 1 5 0 109.058 106.855 2.203 0.069 0.663 S1 C1 #4 H4 18 1 5 0 108.190 106.855 1.335 0.026 0.663 H2 C1 #4 H3 5 1 5 0 110.554 108.836 1.718 0.033 0.516 H2 C1 #4 H4 5 1 5 0 110.289 108.836 1.453 0.024 0.516 H3 C1 #4 H4 5 1 5 0 109.509 108.836 0.673 0.005 0.516 S1 C2 #5 C3 18 1 1 0 112.223 109.315 2.908 0.199 1.093 S1 C2 #5 H5 18 1 5 0 106.993 106.855 0.138 0.000 0.663 S1 C2 #5 H6 18 1 5 0 106.914 106.855 0.059 0.000 0.663 C3 C2 #5 H5 1 1 5 0 113.906 110.549 3.357 0.153 0.636 C3 C2 #5 H6 1 1 5 0 109.137 110.549 -1.412 0.028 0.636 H5 C2 #5 H6 5 1 5 0 107.328 108.836 -1.508 0.026 0.516 C2 C3 #6 C4 1 1 1 0 112.049 109.608 2.441 0.109 0.851 C2 C3 #6 H7 1 1 5 0 110.772 110.549 0.223 0.001 0.636 C2 C3 #6 H8 1 1 5 0 108.201 110.549 -2.348 0.078 0.636 C4 C3 #6 H7 1 1 5 0 109.003 110.549 -1.546 0.034 0.636 C4 C3 #6 H8 1 1 5 0 110.497 110.549 -0.052 0.000 0.636 H7 C3 #6 H8 5 1 5 0 106.155 108.836 -2.681 0.083 0.516 C3 C4 #7 N2 1 1 34 0 108.992 106.493 2.499 0.159 1.179 C3 C4 #7 C5 1 1 41 0 112.926 98.422 14.504 1.368 0.330 C3 C4 #7 H9 1 1 5 0 112.366 110.549 1.817 0.045 0.636 N2 C4 #7 C5 34 1 41 0 107.621 112.238 -4.617 0.506 1.048 N2 C4 #7 H9 34 1 5 0 105.480 106.224 -0.744 0.011 0.872 C5 C4 #7 H9 41 1 5 0 109.082 108.904 0.178 0.000 0.525 C4 N2 #8 H10 1 34 36 0 100.290 111.206 -10.916 1.619 0.576 C4 N2 #8 H11 1 34 36 0 115.596 111.206 4.390 0.236 0.576 C4 N2 #8 H12 1 34 36 0 112.548 111.206 1.342 0.023 0.576 H10 N2 #8 H11 36 34 36 0 109.211 107.787 1.424 0.025 0.578 H10 N2 #8 H12 36 34 36 0 103.839 107.787 -3.948 0.203 0.578 H11 N2 #8 H12 36 34 36 0 113.703 107.787 5.916 0.425 0.578 C4 C5 #9 O2 1 41 32 0 117.572 114.689 2.883 0.216 1.209 C4 C5 #9 O3 1 41 32 0 109.044 114.689 -5.645 0.878 1.209 O2 C5 #9 O3 32 41 32 0 133.229 130.600 2.629 0.176 1.181 TOTAL ANGLE STRAIN ENERGY = 7.5606 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 N1 32 18 48 0 122.727 -4.114 0.001 -0.003 0.300 N1 S1 #1 O1 48 18 32 0 122.727 -4.114 0.003 -0.008 0.300 O1 S1 #1 C1 32 18 1 0 107.962 0.896 0.001 0.001 0.390 C1 S1 #1 O1 1 18 32 0 107.962 0.896 0.010 -0.002 -0.091 O1 S1 #1 C2 32 18 1 0 107.113 0.047 0.001 0.000 0.390 C2 S1 #1 O1 1 18 32 0 107.113 0.047 0.017 0.000 -0.091 N1 S1 #1 C1 48 18 1 0 107.182 0.596 0.003 0.001 0.300 C1 S1 #1 N1 1 18 48 0 107.182 0.596 0.010 0.004 0.300 N1 S1 #1 C2 48 18 1 0 106.959 0.373 0.003 0.001 0.300 C2 S1 #1 N1 1 18 48 0 106.959 0.373 0.017 0.005 0.300 C1 S1 #1 C2 1 18 1 0 103.269 2.103 0.010 0.001 0.023 C2 S1 #1 C1 1 18 1 0 103.269 2.103 0.017 0.002 0.023 S1 N1 #3 H1 18 48 28 0 111.503 -2.466 0.003 -0.006 0.350 H1 N1 #3 S1 28 48 18 0 111.503 -2.466 -0.003 0.001 0.050 S1 C1 #4 H2 18 1 5 0 109.194 2.339 0.010 0.013 0.218 H2 C1 #4 S1 5 1 18 0 109.194 2.339 -0.001 -0.001 0.121 S1 C1 #4 H3 18 1 5 0 109.058 2.203 0.010 0.012 0.218 H3 C1 #4 S1 5 1 18 0 109.058 2.203 -0.002 -0.001 0.121 S1 C1 #4 H4 18 1 5 0 108.190 1.335 0.010 0.007 0.218 H4 C1 #4 S1 5 1 18 0 108.190 1.335 -0.001 0.000 0.121 H2 C1 #4 H3 5 1 5 0 110.554 1.718 -0.001 -0.001 0.115 H3 C1 #4 H2 5 1 5 0 110.554 1.718 -0.002 -0.001 0.115 H2 C1 #4 H4 5 1 5 0 110.289 1.453 -0.001 -0.001 0.115 H4 C1 #4 H2 5 1 5 0 110.289 1.453 -0.001 0.000 0.115 H3 C1 #4 H4 5 1 5 0 109.509 0.673 -0.002 0.000 0.115 H4 C1 #4 H3 5 1 5 0 109.509 0.673 -0.001 0.000 0.115 S1 C2 #5 C3 18 1 1 0 112.223 2.908 0.017 0.063 0.500 C3 C2 #5 S1 1 1 18 0 112.223 2.908 0.023 0.051 0.300 S1 C2 #5 H5 18 1 5 0 106.993 0.138 0.017 0.001 0.218 H5 C2 #5 S1 5 1 18 0 106.993 0.138 0.000 0.000 0.121 S1 C2 #5 H6 18 1 5 0 106.914 0.059 0.017 0.001 0.218 H6 C2 #5 S1 5 1 18 0 106.914 0.059 0.003 0.000 0.121 C3 C2 #5 H5 1 1 5 0 113.906 3.357 0.023 0.045 0.227 H5 C2 #5 C3 5 1 1 0 113.906 3.357 0.000 0.000 0.070 C3 C2 #5 H6 1 1 5 0 109.137 -1.412 0.023 -0.019 0.227 H6 C2 #5 C3 5 1 1 0 109.137 -1.412 0.003 -0.001 0.070 H5 C2 #5 H6 5 1 5 0 107.328 -1.508 0.000 0.000 0.115 H6 C2 #5 H5 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115 C2 C3 #6 C4 1 1 1 0 112.049 2.441 0.023 0.030 0.206 C4 C3 #6 C2 1 1 1 0 112.049 2.441 0.012 0.015 0.206 C2 C3 #6 H7 1 1 5 0 110.772 0.223 0.023 0.003 0.227 H7 C3 #6 C2 5 1 1 0 110.772 0.223 0.004 0.000 0.070 C2 C3 #6 H8 1 1 5 0 108.201 -2.348 0.023 -0.031 0.227 H8 C3 #6 C2 5 1 1 0 108.201 -2.348 0.005 -0.002 0.070 C4 C3 #6 H7 1 1 5 0 109.003 -1.546 0.012 -0.011 0.227 H7 C3 #6 C4 5 1 1 0 109.003 -1.546 0.004 -0.001 0.070 C4 C3 #6 H8 1 1 5 0 110.497 -0.052 0.012 0.000 0.227 H8 C3 #6 C4 5 1 1 0 110.497 -0.052 0.005 0.000 0.070 H7 C3 #6 H8 5 1 5 0 106.155 -2.681 0.004 -0.003 0.115 H8 C3 #6 H7 5 1 5 0 106.155 -2.681 0.005 -0.004 0.115 C3 C4 #7 N2 1 1 34 0 108.992 2.499 0.012 0.018 0.236 N2 C4 #7 C3 34 1 1 0 108.992 2.499 0.040 0.110 0.436 C3 C4 #7 C5 1 1 41 0 112.926 14.504 0.012 0.054 0.122 C5 C4 #7 C3 41 1 1 0 112.926 14.504 0.052 0.097 0.051 C3 C4 #7 H9 1 1 5 0 112.366 1.817 0.012 0.013 0.227 H9 C4 #7 C3 5 1 1 0 112.366 1.817 0.002 0.001 0.070 N2 C4 #7 C5 34 1 41 0 107.621 -4.617 0.040 -0.140 0.300 C5 C4 #7 N2 41 1 34 0 107.621 -4.617 0.052 -0.182 0.300 N2 C4 #7 H9 34 1 5 0 105.480 -0.744 0.040 -0.026 0.342 H9 C4 #7 N2 5 1 34 0 105.480 -0.744 0.002 0.000 -0.003 C5 C4 #7 H9 41 1 5 0 109.082 0.178 0.052 0.003 0.118 H9 C4 #7 C5 5 1 41 0 109.082 0.178 0.002 0.000 0.093 C4 N2 #8 H10 1 34 36 0 100.290 -10.916 0.040 -0.177 0.160 H10 N2 #8 C4 36 34 1 0 100.290 -10.916 0.025 0.006 -0.009 C4 N2 #8 H11 1 34 36 0 115.596 4.390 0.040 0.071 0.160 H11 N2 #8 C4 36 34 1 0 115.596 4.390 -0.009 0.001 -0.009 C4 N2 #8 H12 1 34 36 0 112.548 1.342 0.040 0.022 0.160 H12 N2 #8 C4 36 34 1 0 112.548 1.342 -0.005 0.000 -0.009 H10 N2 #8 H11 36 34 36 0 109.211 1.424 0.025 0.008 0.087 H11 N2 #8 H10 36 34 36 0 109.211 1.424 -0.009 -0.003 0.087 H10 N2 #8 H12 36 34 36 0 103.839 -3.948 0.025 -0.021 0.087 H12 N2 #8 H10 36 34 36 0 103.839 -3.948 -0.005 0.004 0.087 H11 N2 #8 H12 36 34 36 0 113.703 5.916 -0.009 -0.012 0.087 H12 N2 #8 H11 36 34 36 0 113.703 5.916 -0.005 -0.006 0.087 C4 C5 #9 O2 1 41 32 0 117.572 2.883 0.052 0.191 0.503 O2 C5 #9 C4 32 41 1 0 117.572 2.883 -0.012 -0.083 0.943 C4 C5 #9 O3 1 41 32 0 109.044 -5.645 0.052 -0.374 0.503 O3 C5 #9 C4 32 41 1 0 109.044 -5.645 0.013 -0.171 0.943 O2 C5 #9 O3 32 41 32 0 133.229 2.629 -0.012 -0.053 0.652 O3 C5 #9 O2 32 41 32 0 133.229 2.629 0.013 0.055 0.652 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4367 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 C5 O2 O3 #11 1 41 32 32 -3.712 0.054 0.178 C4 C5 O3 O2 #10 1 41 32 32 3.481 0.047 0.178 O2 C5 O3 C4 #7 32 41 32 1 -4.517 0.080 0.178 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1807 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #5 C3 #6 C4 18 1 1 1 0 -154.700 0.113 0.000 0.000 0.300 S1 C2 #5 C3 #6 H7 18 1 1 5 0 -32.738 0.129 0.000 0.000 0.300 S1 C2 #5 C3 #6 H8 18 1 1 5 0 83.237 0.098 0.000 0.000 0.300 O1 S1 #1 N1 #3 H1 32 18 48 28 0 -49.694 -2.664 -1.463 -2.548 0.310 O1 S1 #1 C1 #4 H2 32 18 1 5 0 172.612 0.024 0.000 0.585 0.388 O1 S1 #1 C1 #4 H3 32 18 1 5 0 51.709 0.378 0.000 0.585 0.388 O1 S1 #1 C1 #4 H4 32 18 1 5 0 -67.331 0.512 0.000 0.585 0.388 O1 S1 #1 C2 #5 C3 32 18 1 1 0 -34.682 0.038 0.000 0.000 0.100 O1 S1 #1 C2 #5 H5 32 18 1 5 0 -160.316 0.161 0.000 0.585 0.388 O1 S1 #1 C2 #5 H6 32 18 1 5 0 84.947 0.724 0.000 0.585 0.388 N1 S1 #1 C1 #4 H2 48 18 1 5 0 -53.351 0.006 0.000 0.000 0.195 N1 S1 #1 C1 #4 H3 48 18 1 5 0 -174.254 0.004 0.000 0.000 0.195 N1 S1 #1 C1 #4 H4 48 18 1 5 0 66.706 0.006 0.000 0.000 0.195 N1 S1 #1 C2 #5 C3 48 18 1 1 0 -167.940 0.010 0.000 0.000 0.100 N1 S1 #1 C2 #5 H5 48 18 1 5 0 66.426 0.005 0.000 0.000 0.195 N1 S1 #1 C2 #5 H6 48 18 1 5 0 -48.311 0.018 0.000 0.000 0.195 C1 S1 #1 N1 #3 H1 1 18 48 28 0 -175.314 0.020 1.767 1.606 0.408 C1 S1 #1 C2 #5 C3 1 18 1 1 0 79.154 0.023 0.000 0.000 0.100 C1 S1 #1 C2 #5 H5 1 18 1 5 0 -46.480 0.000 0.000 0.000 0.000 C1 S1 #1 C2 #5 H6 1 18 1 5 0 -161.216 0.000 0.000 0.000 0.000 C2 S1 #1 N1 #3 H1 1 18 48 28 0 74.477 2.667 1.767 1.606 0.408 C2 S1 #1 C1 #4 H2 1 18 1 5 0 59.392 0.000 0.000 0.000 0.000 C2 S1 #1 C1 #4 H3 1 18 1 5 0 -61.511 0.000 0.000 0.000 0.000 C2 S1 #1 C1 #4 H4 1 18 1 5 0 179.449 0.000 0.000 0.000 0.000 C2 C3 #6 C4 #7 N2 1 1 1 34 0 -160.744 0.179 -0.647 0.550 0.590 C2 C3 #6 C4 #7 C5 1 1 1 41 0 79.707 0.073 0.000 0.000 0.300 C2 C3 #6 C4 #7 H9 1 1 1 5 0 -44.202 0.285 0.639 -0.630 0.264 C3 C4 #7 N2 #8 H10 1 1 34 36 0 -146.499 0.111 0.000 0.000 0.187 C3 C4 #7 N2 #8 H11 1 1 34 36 0 96.256 0.124 0.000 0.000 0.187 C3 C4 #7 N2 #8 H12 1 1 34 36 0 -36.707 0.061 0.000 0.000 0.187 C3 C4 #7 C5 #9 O2 1 1 41 32 0 -35.796 0.432 0.000 1.263 0.000 C3 C4 #7 C5 #9 O3 1 1 41 32 0 140.277 0.516 0.000 1.263 0.000 C4 C3 #6 C2 #5 H5 1 1 1 5 0 -32.935 0.513 0.639 -0.630 0.264 C4 C3 #6 C2 #5 H6 1 1 1 5 0 86.977 -0.181 0.639 -0.630 0.264 N2 C4 #7 C3 #6 H7 34 1 1 5 0 76.287 -0.025 0.692 -0.530 0.278 N2 C4 #7 C3 #6 H8 34 1 1 5 0 -40.003 0.462 0.692 -0.530 0.278 N2 C4 #7 C5 #9 O2 34 1 41 32 0 -156.133 0.098 0.000 0.600 0.000 N2 C4 #7 C5 #9 O3 34 1 41 32 0 19.940 0.070 0.000 0.600 0.000 C5 C4 #7 C3 #6 H7 41 1 1 5 0 -43.262 -0.025 0.000 0.000 -0.141 C5 C4 #7 C3 #6 H8 41 1 1 5 0 -159.551 -0.037 0.000 0.000 -0.141 C5 C4 #7 N2 #8 H10 41 1 34 36 0 -23.709 0.165 0.000 0.000 0.250 C5 C4 #7 N2 #8 H11 41 1 34 36 0 -140.954 0.182 0.000 0.000 0.250 C5 C4 #7 N2 #8 H12 41 1 34 36 0 86.083 0.100 0.000 0.000 0.250 O2 C5 #9 C4 #7 H9 32 41 1 5 0 89.900 -0.053 0.000 0.000 -0.106 O3 C5 #9 C4 #7 H9 32 41 1 5 0 -94.027 -0.064 0.000 0.000 -0.106 H5 C2 #5 C3 #6 H7 5 1 1 5 0 89.027 -1.092 0.284 -1.386 0.314 H5 C2 #5 C3 #6 H8 5 1 1 5 0 -154.998 -0.118 0.284 -1.386 0.314 H6 C2 #5 C3 #6 H7 5 1 1 5 0 -151.061 -0.159 0.284 -1.386 0.314 H6 C2 #5 C3 #6 H8 5 1 1 5 0 -35.086 -0.084 0.284 -1.386 0.314 H7 C3 #6 C4 #7 H9 5 1 1 5 0 -167.170 -0.031 0.284 -1.386 0.314 H8 C3 #6 C4 #7 H9 5 1 1 5 0 76.540 -1.081 0.284 -1.386 0.314 H9 C4 #7 N2 #8 H10 5 1 34 36 0 92.644 0.147 0.000 0.000 0.259 H9 C4 #7 N2 #8 H11 5 1 34 36 0 -24.601 0.166 0.000 0.000 0.259 H9 C4 #7 N2 #8 H12 5 1 34 36 0 -157.564 0.080 0.000 0.000 0.259 TOTAL TORSION STRAIN ENERGY = 3.0859 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -41.790 13.536 32.681 -19.144 -58.412 3.086 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #6 O1 #2 2.918 0.765 1.523 -0.758 0.000 3.795 0.069 C3 #6 N1 #3 4.028 -0.069 0.065 -0.135 0.000 4.007 0.070 C3 #6 C1 #4 3.436 0.036 0.365 -0.329 0.000 3.938 0.068 C4 #7 S1 #1 4.083 -0.130 0.093 -0.223 24.621 3.968 0.135 C4 #7 C1 #4 4.463 -0.046 0.013 -0.060 3.073 3.938 0.068 N2 #8 C2 #5 3.826 -0.069 0.093 -0.162 -5.766 3.914 0.070 C5 #9 S1 #1 4.571 -0.088 0.023 -0.110 67.007 3.990 0.135 C5 #9 C1 #4 4.337 -0.054 0.021 -0.075 7.215 3.961 0.068 C5 #9 C2 #5 3.266 0.227 0.702 -0.475 7.159 3.961 0.068 O2 #10 S1 #1 4.042 -0.123 0.068 -0.191 -75.169 3.830 0.136 O2 #10 C1 #4 3.470 -0.036 0.212 -0.248 -8.932 3.795 0.069 O2 #10 C2 #5 3.042 0.397 0.977 -0.580 -10.169 3.795 0.069 O2 #10 C3 #6 2.853 1.043 1.919 -0.876 0.000 3.795 0.069 O2 #10 N2 #8 3.608 -0.067 0.124 -0.191 52.262 3.767 0.072 O3 #11 C3 #6 3.551 -0.054 0.159 -0.213 0.000 3.795 0.069 O3 #11 N2 #8 2.493 4.514 6.576 -2.062 75.193 3.767 0.072 H1 #12 C2 #5 2.985 -0.015 0.106 -0.121 3.453 3.276 0.033 H2 #13 O1 #2 3.534 -0.032 0.019 -0.050 0.000 3.368 0.034 H2 #13 N1 #3 2.857 0.282 0.572 -0.290 0.000 3.700 0.027 H2 #13 C2 #5 2.962 0.097 0.296 -0.199 0.000 3.599 0.028 H2 #13 C3 #6 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028 H2 #13 O2 #10 3.135 -0.025 0.085 -0.110 0.000 3.368 0.034 H3 #14 O1 #2 2.809 0.089 0.313 -0.224 0.000 3.368 0.034 H3 #14 N1 #3 3.604 -0.027 0.038 -0.064 0.000 3.700 0.027 H3 #14 C2 #5 2.980 0.086 0.277 -0.192 0.000 3.599 0.028 H3 #14 C3 #6 3.101 0.027 0.175 -0.148 0.000 3.599 0.028 H3 #14 C5 #9 3.772 -0.026 0.017 -0.043 0.000 3.633 0.027 H3 #14 O2 #10 3.027 -0.008 0.130 -0.138 0.000 3.368 0.034 H4 #15 O1 #2 2.913 0.029 0.206 -0.177 0.000 3.368 0.034 H4 #15 N1 #3 2.948 0.173 0.410 -0.237 0.000 3.700 0.027 H4 #15 C2 #5 3.760 -0.026 0.016 -0.042 0.000 3.599 0.028 H5 #16 O1 #2 3.489 -0.033 0.022 -0.055 0.000 3.368 0.034 H5 #16 N1 #3 2.929 0.192 0.438 -0.247 0.000 3.700 0.027 H5 #16 C1 #4 2.818 0.237 0.511 -0.274 0.000 3.599 0.028 H5 #16 C4 #7 2.664 0.518 0.911 -0.393 0.000 3.599 0.028 H5 #16 C5 #9 2.950 0.125 0.337 -0.212 0.000 3.633 0.027 H5 #16 O2 #10 2.461 0.745 1.269 -0.524 0.000 3.368 0.034 H5 #16 H2 #13 2.566 0.019 0.131 -0.112 0.000 2.970 0.022 H5 #16 H3 #14 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #17 O1 #2 3.032 -0.009 0.128 -0.137 0.000 3.368 0.034 H6 #17 N1 #3 2.786 0.401 0.741 -0.340 0.000 3.700 0.027 H6 #17 C1 #4 3.726 -0.027 0.018 -0.045 0.000 3.599 0.028 H6 #17 C4 #7 2.994 0.077 0.263 -0.186 0.000 3.599 0.028 H6 #17 H1 #12 2.713 -0.021 0.030 -0.051 0.000 2.792 0.021 H7 #18 S1 #1 2.772 0.697 1.334 -0.637 0.000 3.643 0.054 H7 #18 O1 #2 2.707 0.188 0.472 -0.284 0.000 3.368 0.034 H7 #18 C1 #4 3.000 0.074 0.257 -0.183 0.000 3.599 0.028 H7 #18 N2 #8 2.839 0.189 0.448 -0.259 0.000 3.563 0.030 H7 #18 C5 #9 2.674 0.543 0.941 -0.398 0.000 3.633 0.027 H7 #18 O2 #10 2.801 0.095 0.323 -0.228 0.000 3.368 0.034 H7 #18 O3 #11 3.572 -0.031 0.016 -0.047 0.000 3.368 0.034 H7 #18 H3 #14 2.382 0.123 0.303 -0.181 0.000 2.970 0.022 H7 #18 H5 #16 2.757 -0.015 0.055 -0.070 0.000 2.970 0.022 H7 #18 H6 #17 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022 H8 #19 S1 #1 3.151 0.045 0.324 -0.279 0.000 3.643 0.054 H8 #19 O1 #2 2.894 0.037 0.222 -0.185 0.000 3.368 0.034 H8 #19 N2 #8 2.572 0.744 1.233 -0.489 0.000 3.563 0.030 H8 #19 C5 #9 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027 H8 #19 H5 #16 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022 H8 #19 H6 #17 2.320 0.189 0.403 -0.214 0.000 2.970 0.022 H9 #20 C2 #5 2.700 0.436 0.798 -0.361 0.000 3.599 0.028 H9 #20 O2 #10 2.921 0.025 0.199 -0.174 0.000 3.368 0.034 H9 #20 O3 #11 2.855 0.058 0.260 -0.202 0.000 3.368 0.034 H9 #20 H5 #16 2.681 -0.007 0.077 -0.084 0.000 2.970 0.022 H9 #20 H6 #17 2.818 -0.019 0.042 -0.061 0.000 2.970 0.022 H9 #20 H7 #18 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #20 H8 #19 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H10 #21 C3 #6 3.236 -0.033 0.039 -0.072 0.000 3.276 0.033 H10 #21 C5 #9 2.286 1.293 1.993 -0.700 43.476 3.299 0.033 H10 #21 O3 #11 1.774 0.554 0.892 -0.338 -73.746 2.494 0.019 H10 #21 H9 #20 2.508 -0.005 0.080 -0.085 0.000 2.792 0.021 H11 #22 C3 #6 3.037 -0.023 0.086 -0.108 0.000 3.276 0.033 H11 #22 C5 #9 3.333 -0.033 0.029 -0.061 30.017 3.299 0.033 H11 #22 H8 #19 2.844 -0.021 0.017 -0.037 0.000 2.792 0.021 H11 #22 H9 #20 2.295 0.075 0.226 -0.151 0.000 2.792 0.021 H12 #23 C3 #6 2.564 0.280 0.604 -0.324 0.000 3.276 0.033 H12 #23 C5 #9 2.934 0.000 0.141 -0.141 34.028 3.299 0.033 H12 #23 H7 #18 2.579 -0.014 0.057 -0.071 0.000 2.792 0.021 H12 #23 H8 #19 2.527 -0.008 0.073 -0.081 0.000 2.792 0.021 H12 #23 H9 #20 2.951 -0.019 0.010 -0.029 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS(AMIDINO)PHOSPHINYL PERCHLORATE 981051412 New Structure Name/Conformational Index: FAGBUK ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO2 O1 #2 O2P N1 #3 NCN+ N2 #4 NCN+ C1 #5 CNN+ C2 #6 CR C3 #7 CR C4 #8 CR C5 #9 CR H21 #10 HC H22 #11 HC H23 #12 HC H31 #13 HC H32 #14 HC H33 #15 HC H41 #16 HC H42 #17 HC H43 #18 HC H51 #19 HC H52 #20 HC H53 #21 HC O1A #22 O2P C1A #23 CNN+ N1A #24 NCN+ N2A #25 NCN+ C2A #26 CR C3A #27 CR C4A #28 CR C5A #29 CR H21A #30 HC H22A #31 HC H23A #32 HC H31A #33 HC H32A #34 HC H33A #35 HC H41A #36 HC H42A #37 HC H43A #38 HC H51A #39 HC H52A #40 HC H53A #41 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 32 N1 #3 55 N2 #4 55 C1 #5 57 C2 #6 1 C3 #7 1 C4 #8 1 C5 #9 1 H21 #10 5 H22 #11 5 H23 #12 5 H31 #13 5 H32 #14 5 H33 #15 5 H41 #16 5 H42 #17 5 H43 #18 5 H51 #19 5 H52 #20 5 H53 #21 5 O1A #22 32 C1A #23 57 N1A #24 55 N2A #25 55 C2A #26 1 C3A #27 1 C4A #28 1 C5A #29 1 H21A #30 5 H22A #31 5 H23A #32 5 H31A #33 5 H32A #34 5 H33A #35 5 H41A #36 5 H42A #37 5 H43A #38 5 H51A #39 5 H52A #40 5 H53A #41 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 -0.500 N1 #3 0.500 N2 #4 0.500 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 O1A #22 -0.500 C1A #23 0.000 N1A #24 0.500 N2A #25 0.500 C2A #26 0.000 C3A #27 0.000 C4A #28 0.000 C5A #29 0.000 H21A #30 0.000 H22A #31 0.000 H23A #32 0.000 H31A #33 0.000 H32A #34 0.000 H33A #35 0.000 H41A #36 0.000 H42A #37 0.000 H43A #38 0.000 H51A #39 0.000 H52A #40 0.000 H53A #41 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.134 O1 #2 -0.950 N1 #3 -0.833 N2 #4 -0.833 C1 #5 0.592 C2 #6 0.489 C3 #7 0.489 C4 #8 0.489 C5 #9 0.489 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 O1A #22 -0.950 C1A #23 0.592 N1A #24 -0.833 N2A #25 -0.833 C2A #26 0.489 C3A #27 0.489 C4A #28 0.489 C5A #29 0.489 H21A #30 0.000 H22A #31 0.000 H23A #32 0.000 H31A #33 0.000 H32A #34 0.000 H33A #35 0.000 H41A #36 0.000 H42A #37 0.000 H43A #38 0.000 H51A #39 0.000 H52A #40 0.000 H53A #41 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 187.30069 Bond Stretching 29.74024 Angle Bending 11.86045 Out-of-Plane Bending 0.53468 Stretch-Bend -6.56493 Bond Torsion Rotatable Bonds 8.70576 Ring Bonds 0.00000 Total Torsion 8.70576 Nonbonded vdW Repulsion 93.72253 vdW Attraction -53.07327 Net vdW 40.64926 Electrostatic 102.37522 RMS gradient = 2.86E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 32 0 1.518 1.510 0.008 0.037 8.296 P1 #1 C1 #5 25 57 0 1.933 1.699 0.234 11.325 4.356 P1 #1 O1A #22 25 32 0 1.518 1.510 0.008 0.038 8.296 P1 #1 C1A #23 25 57 0 1.933 1.699 0.234 11.325 4.356 N1 #3 C1 #5 55 57 0 1.372 1.319 0.053 1.296 7.227 N1 #3 C2 #6 55 1 0 1.482 1.454 0.028 0.240 4.646 N1 #3 C3 #7 55 1 0 1.473 1.454 0.019 0.112 4.646 N2 #4 C1 #5 55 57 0 1.372 1.319 0.053 1.313 7.227 N2 #4 C4 #8 55 1 0 1.492 1.454 0.038 0.448 4.646 N2 #4 C5 #9 55 1 0 1.468 1.454 0.014 0.062 4.646 C2 #6 H21 #10 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #6 H22 #11 1 5 0 1.092 1.093 -0.001 0.001 4.766 C2 #6 H23 #12 1 5 0 1.085 1.093 -0.008 0.024 4.766 C3 #7 H31 #13 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #7 H32 #14 1 5 0 1.092 1.093 -0.001 0.001 4.766 C3 #7 H33 #15 1 5 0 1.092 1.093 -0.001 0.001 4.766 C4 #8 H41 #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C4 #8 H42 #17 1 5 0 1.092 1.093 -0.001 0.001 4.766 C4 #8 H43 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #9 H51 #19 1 5 0 1.091 1.093 -0.002 0.001 4.766 C5 #9 H52 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #9 H53 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766 C1A #23 N1A #24 57 55 0 1.372 1.319 0.053 1.293 7.227 C1A #23 N2A #25 57 55 0 1.372 1.319 0.053 1.313 7.227 N1A #24 C2A #26 55 1 0 1.482 1.454 0.028 0.240 4.646 N1A #24 C3A #27 55 1 0 1.473 1.454 0.019 0.112 4.646 N2A #25 C4A #28 55 1 0 1.492 1.454 0.038 0.447 4.646 N2A #25 C5A #29 55 1 0 1.468 1.454 0.014 0.063 4.646 C2A #26 H21A #30 1 5 0 1.095 1.093 0.002 0.002 4.766 C2A #26 H22A #31 1 5 0 1.092 1.093 -0.001 0.001 4.766 C2A #26 H23A #32 1 5 0 1.085 1.093 -0.008 0.025 4.766 C3A #27 H31A #33 1 5 0 1.095 1.093 0.002 0.002 4.766 C3A #27 H32A #34 1 5 0 1.092 1.093 -0.001 0.001 4.766 C3A #27 H33A #35 1 5 0 1.092 1.093 -0.001 0.001 4.766 C4A #28 H41A #36 1 5 0 1.096 1.093 0.003 0.004 4.766 C4A #28 H42A #37 1 5 0 1.092 1.093 -0.001 0.000 4.766 C4A #28 H43A #38 1 5 0 1.093 1.093 0.000 0.000 4.766 C5A #29 H51A #39 1 5 0 1.091 1.093 -0.002 0.001 4.766 C5A #29 H52A #40 1 5 0 1.096 1.093 0.003 0.002 4.766 C5A #29 H53A #41 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 29.7402 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 C1 32 25 57 0 104.494 108.740 -4.246 0.496 1.219 O1 P1 #1 O1A 32 25 32 0 120.860 122.857 -1.997 0.111 1.248 O1 P1 #1 C1A 32 25 57 0 110.314 108.740 1.574 0.065 1.219 C1 P1 #1 O1A 57 25 32 0 110.309 108.740 1.569 0.065 1.219 C1 P1 #1 C1A 57 25 57 0 105.506 102.995 2.511 0.144 1.059 O1A P1 #1 C1A 32 25 57 0 104.490 108.740 -4.250 0.497 1.219 C1 N1 #3 C2 57 55 1 0 120.067 120.606 -0.539 0.005 0.751 C1 N1 #3 C3 57 55 1 0 124.431 120.606 3.825 0.234 0.751 C2 N1 #3 C3 1 55 1 0 113.709 119.946 -6.237 0.846 0.951 C1 N2 #4 C4 57 55 1 0 119.447 120.606 -1.159 0.022 0.751 C1 N2 #4 C5 57 55 1 0 126.797 120.606 6.191 0.604 0.751 C4 N2 #4 C5 1 55 1 0 113.716 119.946 -6.230 0.844 0.951 P1 C1 #5 N1 25 57 55 0 118.359 122.889 -4.530 0.367 0.790 P1 C1 #5 N2 25 57 55 0 117.283 122.889 -5.606 0.566 0.790 N1 C1 #5 N2 55 57 55 0 124.302 126.476 -2.174 0.090 0.855 N1 C2 #6 H21 55 1 5 0 110.096 108.507 1.589 0.047 0.861 N1 C2 #6 H22 55 1 5 0 109.878 108.507 1.371 0.035 0.861 N1 C2 #6 H23 55 1 5 0 110.448 108.507 1.941 0.070 0.861 H21 C2 #6 H22 5 1 5 0 108.140 108.836 -0.696 0.006 0.516 H21 C2 #6 H23 5 1 5 0 105.801 108.836 -3.035 0.106 0.516 H22 C2 #6 H23 5 1 5 0 112.371 108.836 3.535 0.138 0.516 N1 C3 #7 H31 55 1 5 0 110.827 108.507 2.320 0.100 0.861 N1 C3 #7 H32 55 1 5 0 109.796 108.507 1.289 0.031 0.861 N1 C3 #7 H33 55 1 5 0 110.166 108.507 1.659 0.051 0.861 H31 C3 #7 H32 5 1 5 0 107.600 108.836 -1.236 0.017 0.516 H31 C3 #7 H33 5 1 5 0 106.223 108.836 -2.613 0.079 0.516 H32 C3 #7 H33 5 1 5 0 112.157 108.836 3.321 0.122 0.516 N2 C4 #8 H41 55 1 5 0 109.056 108.507 0.549 0.006 0.861 N2 C4 #8 H42 55 1 5 0 109.745 108.507 1.238 0.029 0.861 N2 C4 #8 H43 55 1 5 0 110.345 108.507 1.838 0.063 0.861 H41 C4 #8 H42 5 1 5 0 107.596 108.836 -1.240 0.018 0.516 H41 C4 #8 H43 5 1 5 0 105.763 108.836 -3.073 0.109 0.516 H42 C4 #8 H43 5 1 5 0 114.129 108.836 5.293 0.305 0.516 N2 C5 #9 H51 55 1 5 0 110.289 108.507 1.782 0.059 0.861 N2 C5 #9 H52 55 1 5 0 109.711 108.507 1.204 0.027 0.861 N2 C5 #9 H53 55 1 5 0 110.214 108.507 1.707 0.054 0.861 H51 C5 #9 H52 5 1 5 0 106.232 108.836 -2.604 0.078 0.516 H51 C5 #9 H53 5 1 5 0 111.982 108.836 3.146 0.110 0.516 H52 C5 #9 H53 5 1 5 0 108.301 108.836 -0.535 0.003 0.516 P1 C1A #23 N1A 25 57 55 0 118.363 122.889 -4.526 0.366 0.790 P1 C1A #23 N2A 25 57 55 0 117.277 122.889 -5.612 0.567 0.790 N1A C1A #23 N2A 55 57 55 0 124.304 126.476 -2.172 0.090 0.855 C1A N1A #24 C2A 57 55 1 0 120.067 120.606 -0.539 0.005 0.751 C1A N1A #24 C3A 57 55 1 0 124.433 120.606 3.827 0.235 0.751 C2A N1A #24 C3A 1 55 1 0 113.706 119.946 -6.240 0.847 0.951 C1A N2A #25 C4A 57 55 1 0 119.450 120.606 -1.156 0.022 0.751 C1A N2A #25 C5A 57 55 1 0 126.792 120.606 6.186 0.603 0.751 C4A N2A #25 C5A 1 55 1 0 113.718 119.946 -6.228 0.844 0.951 N1A C2A #26 H21A 55 1 5 0 110.098 108.507 1.591 0.047 0.861 N1A C2A #26 H22A 55 1 5 0 109.884 108.507 1.377 0.035 0.861 N1A C2A #26 H23A 55 1 5 0 110.445 108.507 1.938 0.070 0.861 H21A C2A #26 H22A 5 1 5 0 108.142 108.836 -0.694 0.005 0.516 H21A C2A #26 H23A 5 1 5 0 105.793 108.836 -3.043 0.107 0.516 H22A C2A #26 H23A 5 1 5 0 112.371 108.836 3.535 0.138 0.516 N1A C3A #27 H31A 55 1 5 0 110.828 108.507 2.321 0.100 0.861 N1A C3A #27 H32A 55 1 5 0 109.795 108.507 1.288 0.031 0.861 N1A C3A #27 H33A 55 1 5 0 110.165 108.507 1.658 0.051 0.861 H31A C3A #27 H32A 5 1 5 0 107.600 108.836 -1.236 0.017 0.516 H31A C3A #27 H33A 5 1 5 0 106.225 108.836 -2.611 0.079 0.516 H32A C3A #27 H33A 5 1 5 0 112.154 108.836 3.318 0.122 0.516 N2A C4A #28 H41A 55 1 5 0 109.052 108.507 0.545 0.006 0.861 N2A C4A #28 H42A 55 1 5 0 109.750 108.507 1.243 0.029 0.861 N2A C4A #28 H43A 55 1 5 0 110.345 108.507 1.838 0.063 0.861 H41A C4A #28 H42A 5 1 5 0 107.593 108.836 -1.243 0.018 0.516 H41A C4A #28 H43A 5 1 5 0 105.762 108.836 -3.074 0.109 0.516 H42A C4A #28 H43A 5 1 5 0 114.131 108.836 5.295 0.305 0.516 N2A C5A #29 H51A 55 1 5 0 110.287 108.507 1.780 0.059 0.861 N2A C5A #29 H52A 55 1 5 0 109.708 108.507 1.201 0.027 0.861 N2A C5A #29 H53A 55 1 5 0 110.209 108.507 1.702 0.054 0.861 H51A C5A #29 H52A 5 1 5 0 106.239 108.836 -2.597 0.078 0.516 H51A C5A #29 H53A 5 1 5 0 111.987 108.836 3.151 0.110 0.516 H52A C5A #29 H53A 5 1 5 0 108.299 108.836 -0.537 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 11.8605 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 C1 32 25 57 0 104.494 -4.246 0.008 -0.025 0.300 C1 P1 #1 O1 57 25 32 0 104.494 -4.246 0.234 -0.749 0.300 O1 P1 #1 O1A 32 25 32 0 120.860 -1.997 0.008 -0.012 0.300 O1A P1 #1 O1 32 25 32 0 120.860 -1.997 0.008 -0.012 0.300 O1 P1 #1 C1A 32 25 57 0 110.314 1.574 0.008 0.009 0.300 C1A P1 #1 O1 57 25 32 0 110.314 1.574 0.234 0.278 0.300 C1 P1 #1 O1A 57 25 32 0 110.309 1.569 0.234 0.277 0.300 O1A P1 #1 C1 32 25 57 0 110.309 1.569 0.008 0.009 0.300 C1 P1 #1 C1A 57 25 57 0 105.506 2.511 0.234 0.443 0.300 C1A P1 #1 C1 57 25 57 0 105.506 2.511 0.234 0.443 0.300 O1A P1 #1 C1A 32 25 57 0 104.490 -4.250 0.008 -0.026 0.300 C1A P1 #1 O1A 57 25 32 0 104.490 -4.250 0.234 -0.750 0.300 C1 N1 #3 C2 57 55 1 0 120.067 -0.539 0.053 -0.015 0.211 C2 N1 #3 C1 1 55 57 0 120.067 -0.539 0.028 -0.006 0.166 C1 N1 #3 C3 57 55 1 0 124.431 3.825 0.053 0.107 0.211 C3 N1 #3 C1 1 55 57 0 124.431 3.825 0.019 0.030 0.166 C2 N1 #3 C3 1 55 1 0 113.709 -6.237 0.028 -0.129 0.300 C3 N1 #3 C2 1 55 1 0 113.709 -6.237 0.019 -0.088 0.300 C1 N2 #4 C4 57 55 1 0 119.447 -1.159 0.053 -0.033 0.211 C4 N2 #4 C1 1 55 57 0 119.447 -1.159 0.038 -0.018 0.166 C1 N2 #4 C5 57 55 1 0 126.797 6.191 0.053 0.174 0.211 C5 N2 #4 C1 1 55 57 0 126.797 6.191 0.014 0.036 0.166 C4 N2 #4 C5 1 55 1 0 113.716 -6.230 0.038 -0.178 0.300 C5 N2 #4 C4 1 55 1 0 113.716 -6.230 0.014 -0.065 0.300 P1 C1 #5 N1 25 57 55 0 118.359 -4.530 0.234 -1.331 0.500 N1 C1 #5 P1 55 57 25 0 118.359 -4.530 0.053 -0.180 0.300 P1 C1 #5 N2 25 57 55 0 117.283 -5.606 0.234 -1.648 0.500 N2 C1 #5 P1 55 57 25 0 117.283 -5.606 0.053 -0.224 0.300 N1 C1 #5 N2 55 57 55 0 124.302 -2.174 0.053 -0.036 0.125 N2 C1 #5 N1 55 57 55 0 124.302 -2.174 0.053 -0.036 0.125 N1 C2 #6 H21 55 1 5 0 110.096 1.589 0.028 0.044 0.397 H21 C2 #6 N1 5 1 55 0 110.096 1.589 0.002 0.000 0.030 N1 C2 #6 H22 55 1 5 0 109.878 1.371 0.028 0.038 0.397 H22 C2 #6 N1 5 1 55 0 109.878 1.371 -0.001 0.000 0.030 N1 C2 #6 H23 55 1 5 0 110.448 1.941 0.028 0.053 0.397 H23 C2 #6 N1 5 1 55 0 110.448 1.941 -0.008 -0.001 0.030 H21 C2 #6 H22 5 1 5 0 108.140 -0.696 0.002 0.000 0.115 H22 C2 #6 H21 5 1 5 0 108.140 -0.696 -0.001 0.000 0.115 H21 C2 #6 H23 5 1 5 0 105.801 -3.035 0.002 -0.002 0.115 H23 C2 #6 H21 5 1 5 0 105.801 -3.035 -0.008 0.007 0.115 H22 C2 #6 H23 5 1 5 0 112.371 3.535 -0.001 -0.001 0.115 H23 C2 #6 H22 5 1 5 0 112.371 3.535 -0.008 -0.009 0.115 N1 C3 #7 H31 55 1 5 0 110.827 2.320 0.019 0.043 0.397 H31 C3 #7 N1 5 1 55 0 110.827 2.320 0.002 0.000 0.030 N1 C3 #7 H32 55 1 5 0 109.796 1.289 0.019 0.024 0.397 H32 C3 #7 N1 5 1 55 0 109.796 1.289 -0.001 0.000 0.030 N1 C3 #7 H33 55 1 5 0 110.166 1.659 0.019 0.031 0.397 H33 C3 #7 N1 5 1 55 0 110.166 1.659 -0.001 0.000 0.030 H31 C3 #7 H32 5 1 5 0 107.600 -1.236 0.002 -0.001 0.115 H32 C3 #7 H31 5 1 5 0 107.600 -1.236 -0.001 0.000 0.115 H31 C3 #7 H33 5 1 5 0 106.223 -2.613 0.002 -0.002 0.115 H33 C3 #7 H31 5 1 5 0 106.223 -2.613 -0.001 0.001 0.115 H32 C3 #7 H33 5 1 5 0 112.157 3.321 -0.001 -0.001 0.115 H33 C3 #7 H32 5 1 5 0 112.157 3.321 -0.001 -0.001 0.115 N2 C4 #8 H41 55 1 5 0 109.056 0.549 0.038 0.021 0.397 H41 C4 #8 N2 5 1 55 0 109.056 0.549 0.003 0.000 0.030 N2 C4 #8 H42 55 1 5 0 109.745 1.238 0.038 0.047 0.397 H42 C4 #8 N2 5 1 55 0 109.745 1.238 -0.001 0.000 0.030 N2 C4 #8 H43 55 1 5 0 110.345 1.838 0.038 0.070 0.397 H43 C4 #8 N2 5 1 55 0 110.345 1.838 0.000 0.000 0.030 H41 C4 #8 H42 5 1 5 0 107.596 -1.240 0.003 -0.001 0.115 H42 C4 #8 H41 5 1 5 0 107.596 -1.240 -0.001 0.000 0.115 H41 C4 #8 H43 5 1 5 0 105.763 -3.073 0.003 -0.003 0.115 H43 C4 #8 H41 5 1 5 0 105.763 -3.073 0.000 0.000 0.115 H42 C4 #8 H43 5 1 5 0 114.129 5.293 -0.001 -0.002 0.115 H43 C4 #8 H42 5 1 5 0 114.129 5.293 0.000 -0.001 0.115 N2 C5 #9 H51 55 1 5 0 110.289 1.782 0.014 0.024 0.397 H51 C5 #9 N2 5 1 55 0 110.289 1.782 -0.002 0.000 0.030 N2 C5 #9 H52 55 1 5 0 109.711 1.204 0.014 0.017 0.397 H52 C5 #9 N2 5 1 55 0 109.711 1.204 0.003 0.000 0.030 N2 C5 #9 H53 55 1 5 0 110.214 1.707 0.014 0.023 0.397 H53 C5 #9 N2 5 1 55 0 110.214 1.707 -0.001 0.000 0.030 H51 C5 #9 H52 5 1 5 0 106.232 -2.604 -0.002 0.001 0.115 H52 C5 #9 H51 5 1 5 0 106.232 -2.604 0.003 -0.002 0.115 H51 C5 #9 H53 5 1 5 0 111.982 3.146 -0.002 -0.001 0.115 H53 C5 #9 H51 5 1 5 0 111.982 3.146 -0.001 -0.001 0.115 H52 C5 #9 H53 5 1 5 0 108.301 -0.535 0.003 0.000 0.115 H53 C5 #9 H52 5 1 5 0 108.301 -0.535 -0.001 0.000 0.115 P1 C1A #23 N1A 25 57 55 0 118.363 -4.526 0.234 -1.330 0.500 N1A C1A #23 P1 55 57 25 0 118.363 -4.526 0.053 -0.179 0.300 P1 C1A #23 N2A 25 57 55 0 117.277 -5.612 0.234 -1.649 0.500 N2A C1A #23 P1 55 57 25 0 117.277 -5.612 0.053 -0.224 0.300 N1A C1A #23 N2A 55 57 55 0 124.304 -2.172 0.053 -0.036 0.125 N2A C1A #23 N1A 55 57 55 0 124.304 -2.172 0.053 -0.036 0.125 C1A N1A #24 C2A 57 55 1 0 120.067 -0.539 0.053 -0.015 0.211 C2A N1A #24 C1A 1 55 57 0 120.067 -0.539 0.028 -0.006 0.166 C1A N1A #24 C3A 57 55 1 0 124.433 3.827 0.053 0.107 0.211 C3A N1A #24 C1A 1 55 57 0 124.433 3.827 0.019 0.030 0.166 C2A N1A #24 C3A 1 55 1 0 113.706 -6.240 0.028 -0.129 0.300 C3A N1A #24 C2A 1 55 1 0 113.706 -6.240 0.019 -0.088 0.300 C1A N2A #25 C4A 57 55 1 0 119.450 -1.156 0.053 -0.032 0.211 C4A N2A #25 C1A 1 55 57 0 119.450 -1.156 0.038 -0.018 0.166 C1A N2A #25 C5A 57 55 1 0 126.792 6.186 0.053 0.174 0.211 C5A N2A #25 C1A 1 55 57 0 126.792 6.186 0.014 0.036 0.166 C4A N2A #25 C5A 1 55 1 0 113.718 -6.228 0.038 -0.178 0.300 C5A N2A #25 C4A 1 55 1 0 113.718 -6.228 0.014 -0.065 0.300 N1A C2A #26 H21A 55 1 5 0 110.098 1.591 0.028 0.044 0.397 H21A C2A #26 N1A 5 1 55 0 110.098 1.591 0.002 0.000 0.030 N1A C2A #26 H22A 55 1 5 0 109.884 1.377 0.028 0.038 0.397 H22A C2A #26 N1A 5 1 55 0 109.884 1.377 -0.001 0.000 0.030 N1A C2A #26 H23A 55 1 5 0 110.445 1.938 0.028 0.053 0.397 H23A C2A #26 N1A 5 1 55 0 110.445 1.938 -0.008 -0.001 0.030 H21A C2A #26 H22A 5 1 5 0 108.142 -0.694 0.002 0.000 0.115 H22A C2A #26 H21A 5 1 5 0 108.142 -0.694 -0.001 0.000 0.115 H21A C2A #26 H23A 5 1 5 0 105.793 -3.043 0.002 -0.002 0.115 H23A C2A #26 H21A 5 1 5 0 105.793 -3.043 -0.008 0.007 0.115 H22A C2A #26 H23A 5 1 5 0 112.371 3.535 -0.001 -0.001 0.115 H23A C2A #26 H22A 5 1 5 0 112.371 3.535 -0.008 -0.009 0.115 N1A C3A #27 H31A 55 1 5 0 110.828 2.321 0.019 0.043 0.397 H31A C3A #27 N1A 5 1 55 0 110.828 2.321 0.002 0.000 0.030 N1A C3A #27 H32A 55 1 5 0 109.795 1.288 0.019 0.024 0.397 H32A C3A #27 N1A 5 1 55 0 109.795 1.288 -0.001 0.000 0.030 N1A C3A #27 H33A 55 1 5 0 110.165 1.658 0.019 0.031 0.397 H33A C3A #27 N1A 5 1 55 0 110.165 1.658 -0.001 0.000 0.030 H31A C3A #27 H32A 5 1 5 0 107.600 -1.236 0.002 -0.001 0.115 H32A C3A #27 H31A 5 1 5 0 107.600 -1.236 -0.001 0.000 0.115 H31A C3A #27 H33A 5 1 5 0 106.225 -2.611 0.002 -0.002 0.115 H33A C3A #27 H31A 5 1 5 0 106.225 -2.611 -0.001 0.001 0.115 H32A C3A #27 H33A 5 1 5 0 112.154 3.318 -0.001 -0.001 0.115 H33A C3A #27 H32A 5 1 5 0 112.154 3.318 -0.001 -0.001 0.115 N2A C4A #28 H41A 55 1 5 0 109.052 0.545 0.038 0.021 0.397 H41A C4A #28 N2A 5 1 55 0 109.052 0.545 0.003 0.000 0.030 N2A C4A #28 H42A 55 1 5 0 109.750 1.243 0.038 0.047 0.397 H42A C4A #28 N2A 5 1 55 0 109.750 1.243 -0.001 0.000 0.030 N2A C4A #28 H43A 55 1 5 0 110.345 1.838 0.038 0.070 0.397 H43A C4A #28 N2A 5 1 55 0 110.345 1.838 0.000 0.000 0.030 H41A C4A #28 H42A 5 1 5 0 107.593 -1.243 0.003 -0.001 0.115 H42A C4A #28 H41A 5 1 5 0 107.593 -1.243 -0.001 0.000 0.115 H41A C4A #28 H43A 5 1 5 0 105.762 -3.074 0.003 -0.003 0.115 H43A C4A #28 H41A 5 1 5 0 105.762 -3.074 0.000 0.000 0.115 H42A C4A #28 H43A 5 1 5 0 114.131 5.295 -0.001 -0.002 0.115 H43A C4A #28 H42A 5 1 5 0 114.131 5.295 0.000 -0.001 0.115 N2A C5A #29 H51A 55 1 5 0 110.287 1.780 0.014 0.025 0.397 H51A C5A #29 N2A 5 1 55 0 110.287 1.780 -0.002 0.000 0.030 N2A C5A #29 H52A 55 1 5 0 109.708 1.201 0.014 0.017 0.397 H52A C5A #29 N2A 5 1 55 0 109.708 1.201 0.003 0.000 0.030 N2A C5A #29 H53A 55 1 5 0 110.209 1.702 0.014 0.024 0.397 H53A C5A #29 N2A 5 1 55 0 110.209 1.702 -0.001 0.000 0.030 H51A C5A #29 H52A 5 1 5 0 106.239 -2.597 -0.002 0.001 0.115 H52A C5A #29 H51A 5 1 5 0 106.239 -2.597 0.003 -0.002 0.115 H51A C5A #29 H53A 5 1 5 0 111.987 3.151 -0.002 -0.001 0.115 H53A C5A #29 H51A 5 1 5 0 111.987 3.151 -0.001 -0.001 0.115 H52A C5A #29 H53A 5 1 5 0 108.299 -0.537 0.003 0.000 0.115 H53A C5A #29 H52A 5 1 5 0 108.299 -0.537 -0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -6.5649 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C3 #7 57 55 1 1 -13.330 0.078 0.020 C1 N1 C3 C2 #6 57 55 1 1 14.000 0.086 0.020 C2 N1 C3 C1 #5 1 55 1 57 -12.588 0.069 0.020 C1 N2 C4 C5 #9 57 55 1 1 1.937 0.002 0.020 C1 N2 C5 C4 #8 57 55 1 1 -2.107 0.002 0.020 C4 N2 C5 C1 #5 1 55 1 57 1.842 0.001 0.020 P1 C1 N1 N2 #4 25 57 55 55 -2.299 0.009 0.080 P1 C1 N2 N1 #3 25 57 55 55 2.276 0.009 0.080 N1 C1 N2 P1 #1 55 57 55 25 -2.449 0.011 0.080 P1 C1A N1A N2A #25 25 57 55 55 -2.299 0.009 0.080 P1 C1A N2A N1A #24 25 57 55 55 2.276 0.009 0.080 N1A C1A N2A P1 #1 55 57 55 25 -2.449 0.011 0.080 C1A N1A C2A C3A #27 57 55 1 1 -13.334 0.078 0.020 C1A N1A C3A C2A #26 57 55 1 1 14.005 0.086 0.020 C2A N1A C3A C1A #23 1 55 1 57 -12.591 0.070 0.020 C1A N2A C4A C5A #29 57 55 1 1 1.935 0.002 0.020 C1A N2A C5A C4A #28 57 55 1 1 -2.104 0.002 0.020 C4A N2A C5A C1A #23 1 55 1 57 1.840 0.001 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5347 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #5 N1 #3 C2 25 57 55 1 0 3.483 0.037 0.000 10.000 0.000 P1 C1 #5 N1 #3 C3 25 57 55 1 0 167.251 0.487 0.000 10.000 0.000 P1 C1 #5 N2 #4 C4 25 57 55 1 0 -19.022 1.062 0.000 10.000 0.000 P1 C1 #5 N2 #4 C5 25 57 55 1 0 163.397 0.816 0.000 10.000 0.000 P1 C1A #23 N1A #24 C2A 25 57 55 1 0 3.489 0.037 0.000 10.000 0.000 P1 C1A #23 N1A #24 C3A 25 57 55 1 0 167.251 0.487 0.000 10.000 0.000 P1 C1A #23 N2A #25 C4A 25 57 55 1 0 -19.023 1.062 0.000 10.000 0.000 P1 C1A #23 N2A #25 C5A 25 57 55 1 0 163.394 0.817 0.000 10.000 0.000 O1 P1 #1 C1 #5 N1 32 25 57 55 0 -52.808 0.000 0.000 0.000 0.000 O1 P1 #1 C1 #5 N2 32 25 57 55 0 124.605 0.000 0.000 0.000 0.000 O1 P1 #1 C1A #23 N1A 32 25 57 55 0 175.849 0.000 0.000 0.000 0.000 O1 P1 #1 C1A #23 N2A 32 25 57 55 0 -6.738 0.000 0.000 0.000 0.000 N1 C1 #5 P1 #1 O1A 55 57 25 32 0 175.847 0.000 0.000 0.000 0.000 N1 C1 #5 P1 #1 C1A 55 57 25 57 0 63.541 0.000 0.000 0.000 0.000 N1 C1 #5 N2 #4 C4 55 57 55 1 0 158.222 1.643 -0.428 12.044 0.000 N1 C1 #5 N2 #4 C5 55 57 55 1 0 -19.359 0.908 -0.428 12.044 0.000 N2 C1 #5 P1 #1 O1A 55 57 25 32 0 -6.740 0.000 0.000 0.000 0.000 N2 C1 #5 P1 #1 C1A 55 57 25 57 0 -119.046 0.000 0.000 0.000 0.000 N2 C1 #5 N1 #3 C2 55 57 55 1 0 -173.733 0.142 -0.428 12.044 0.000 N2 C1 #5 N1 #3 C3 55 57 55 1 0 -9.966 -0.064 -0.428 12.044 0.000 C1 P1 #1 C1A #23 N1A 57 25 57 55 0 63.536 0.000 0.000 0.000 0.000 C1 P1 #1 C1A #23 N2A 57 25 57 55 0 -119.051 0.000 0.000 0.000 0.000 C1 N1 #3 C2 #6 H21 57 55 1 5 0 -169.561 -0.009 0.000 -0.058 -0.092 C1 N1 #3 C2 #6 H22 57 55 1 5 0 71.439 -0.060 0.000 -0.058 -0.092 C1 N1 #3 C2 #6 H23 57 55 1 5 0 -53.083 -0.040 0.000 -0.058 -0.092 C1 N1 #3 C3 #7 H31 57 55 1 5 0 -158.077 -0.035 0.000 -0.058 -0.092 C1 N1 #3 C3 #7 H32 57 55 1 5 0 83.189 -0.087 0.000 -0.058 -0.092 C1 N1 #3 C3 #7 H33 57 55 1 5 0 -40.810 -0.046 0.000 -0.058 -0.092 C1 N2 #4 C4 #8 H41 57 55 1 5 0 -154.105 -0.047 0.000 -0.058 -0.092 C1 N2 #4 C4 #8 H42 57 55 1 5 0 88.263 -0.100 0.000 -0.058 -0.092 C1 N2 #4 C4 #8 H43 57 55 1 5 0 -38.344 -0.049 0.000 -0.058 -0.092 C1 N2 #4 C5 #9 H51 57 55 1 5 0 -35.639 -0.052 0.000 -0.058 -0.092 C1 N2 #4 C5 #9 H52 57 55 1 5 0 -152.318 -0.053 0.000 -0.058 -0.092 C1 N2 #4 C5 #9 H53 57 55 1 5 0 88.514 -0.100 0.000 -0.058 -0.092 C2 N1 #3 C3 #7 H31 1 55 1 5 0 6.603 0.000 0.000 0.000 0.000 C2 N1 #3 C3 #7 H32 1 55 1 5 0 -112.131 0.000 0.000 0.000 0.000 C2 N1 #3 C3 #7 H33 1 55 1 5 0 123.869 0.000 0.000 0.000 0.000 C3 N1 #3 C2 #6 H21 1 55 1 5 0 25.024 0.000 0.000 0.000 0.000 C3 N1 #3 C2 #6 H22 1 55 1 5 0 -93.976 0.000 0.000 0.000 0.000 C3 N1 #3 C2 #6 H23 1 55 1 5 0 141.502 0.000 0.000 0.000 0.000 C4 N2 #4 C5 #9 H51 1 55 1 5 0 146.662 0.000 0.000 0.000 0.000 C4 N2 #4 C5 #9 H52 1 55 1 5 0 29.983 0.000 0.000 0.000 0.000 C4 N2 #4 C5 #9 H53 1 55 1 5 0 -89.185 0.000 0.000 0.000 0.000 C5 N2 #4 C4 #8 H41 1 55 1 5 0 23.780 0.000 0.000 0.000 0.000 C5 N2 #4 C4 #8 H42 1 55 1 5 0 -93.852 0.000 0.000 0.000 0.000 C5 N2 #4 C4 #8 H43 1 55 1 5 0 139.540 0.000 0.000 0.000 0.000 O1A P1 #1 C1A #23 N1A 32 25 57 55 0 -52.806 0.000 0.000 0.000 0.000 O1A P1 #1 C1A #23 N2A 32 25 57 55 0 124.607 0.000 0.000 0.000 0.000 C1A N1A #24 C2A #26 H21A 57 55 1 5 0 -169.558 -0.009 0.000 -0.058 -0.092 C1A N1A #24 C2A #26 H22A 57 55 1 5 0 71.435 -0.060 0.000 -0.058 -0.092 C1A N1A #24 C2A #26 H23A 57 55 1 5 0 -53.091 -0.040 0.000 -0.058 -0.092 C1A N1A #24 C3A #27 H31A 57 55 1 5 0 -158.076 -0.035 0.000 -0.058 -0.092 C1A N1A #24 C3A #27 H32A 57 55 1 5 0 83.190 -0.087 0.000 -0.058 -0.092 C1A N1A #24 C3A #27 H33A 57 55 1 5 0 -40.807 -0.046 0.000 -0.058 -0.092 C1A N2A #25 C4A #28 H41A 57 55 1 5 0 -154.104 -0.047 0.000 -0.058 -0.092 C1A N2A #25 C4A #28 H42A 57 55 1 5 0 88.266 -0.100 0.000 -0.058 -0.092 C1A N2A #25 C4A #28 H43A 57 55 1 5 0 -38.347 -0.049 0.000 -0.058 -0.092 C1A N2A #25 C5A #29 H51A 57 55 1 5 0 -35.634 -0.052 0.000 -0.058 -0.092 C1A N2A #25 C5A #29 H52A 57 55 1 5 0 -152.320 -0.053 0.000 -0.058 -0.092 C1A N2A #25 C5A #29 H53A 57 55 1 5 0 88.520 -0.100 0.000 -0.058 -0.092 N1A C1A #23 N2A #25 C4A 55 57 55 1 0 158.221 1.643 -0.428 12.044 0.000 N1A C1A #23 N2A #25 C5A 55 57 55 1 0 -19.362 0.908 -0.428 12.044 0.000 N2A C1A #23 N1A #24 C2A 55 57 55 1 0 -173.728 0.142 -0.428 12.044 0.000 N2A C1A #23 N1A #24 C3A 55 57 55 1 0 -9.966 -0.064 -0.428 12.044 0.000 C2A N1A #24 C3A #27 H31A 1 55 1 5 0 6.598 0.000 0.000 0.000 0.000 C2A N1A #24 C3A #27 H32A 1 55 1 5 0 -112.136 0.000 0.000 0.000 0.000 C2A N1A #24 C3A #27 H33A 1 55 1 5 0 123.868 0.000 0.000 0.000 0.000 C3A N1A #24 C2A #26 H21A 1 55 1 5 0 25.031 0.000 0.000 0.000 0.000 C3A N1A #24 C2A #26 H22A 1 55 1 5 0 -93.976 0.000 0.000 0.000 0.000 C3A N1A #24 C2A #26 H23A 1 55 1 5 0 141.499 0.000 0.000 0.000 0.000 C4A N2A #25 C5A #29 H51A 1 55 1 5 0 146.664 0.000 0.000 0.000 0.000 C4A N2A #25 C5A #29 H52A 1 55 1 5 0 29.979 0.000 0.000 0.000 0.000 C4A N2A #25 C5A #29 H53A 1 55 1 5 0 -89.182 0.000 0.000 0.000 0.000 C5A N2A #25 C4A #28 H41A 1 55 1 5 0 23.782 0.000 0.000 0.000 0.000 C5A N2A #25 C4A #28 H42A 1 55 1 5 0 -93.847 0.000 0.000 0.000 0.000 C5A N2A #25 C4A #28 H43A 1 55 1 5 0 139.539 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.7058 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 151.730 40.649 93.723 -53.073 102.375 8.706 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O1 #2 3.203 0.026 0.373 -0.347 60.614 3.650 0.074 N2 #4 O1 #2 3.786 -0.070 0.046 -0.116 51.399 3.650 0.074 C2 #6 P1 #1 3.062 0.831 1.973 -1.142 44.422 3.842 0.131 C2 #6 O1 #2 2.914 0.780 1.545 -0.765 -52.106 3.795 0.069 C2 #6 N2 #4 3.762 -0.068 0.083 -0.151 -26.654 3.819 0.068 C3 #7 P1 #1 4.260 -0.099 0.034 -0.133 32.075 3.842 0.131 C3 #7 N2 #4 2.985 0.590 1.264 -0.674 -33.471 3.819 0.068 C4 #8 P1 #1 3.061 0.837 1.983 -1.146 44.442 3.842 0.131 C4 #8 O1 #2 4.010 -0.062 0.034 -0.096 -38.031 3.795 0.069 C4 #8 N1 #3 3.740 -0.067 0.089 -0.156 -26.804 3.819 0.068 C4 #8 C3 #7 4.398 -0.050 0.016 -0.066 17.888 3.938 0.068 C5 #9 P1 #1 4.248 -0.100 0.035 -0.136 32.166 3.842 0.131 C5 #9 N1 #3 3.049 0.419 1.007 -0.588 -32.783 3.819 0.068 C5 #9 C2 #6 4.527 -0.043 0.011 -0.054 17.384 3.938 0.068 C5 #9 C3 #7 2.925 1.195 2.124 -0.929 26.744 3.938 0.068 H21 #10 C1 #5 3.368 -0.025 0.058 -0.083 0.000 3.563 0.029 H21 #10 C3 #7 2.523 0.977 1.533 -0.556 0.000 3.599 0.028 H22 #11 P1 #1 3.127 -0.024 0.206 -0.230 0.000 3.449 0.061 H22 #11 O1 #2 2.454 0.772 1.306 -0.534 0.000 3.368 0.034 H22 #11 C1 #5 2.853 0.169 0.412 -0.244 0.000 3.563 0.029 H22 #11 C3 #7 3.007 0.070 0.250 -0.181 0.000 3.599 0.028 H23 #12 P1 #1 2.794 0.288 0.764 -0.476 0.000 3.449 0.061 H23 #12 O1 #2 2.847 0.063 0.269 -0.206 0.000 3.368 0.034 H23 #12 C1 #5 2.736 0.325 0.644 -0.319 0.000 3.563 0.029 H23 #12 C3 #7 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028 H31 #13 C1 #5 3.381 -0.025 0.056 -0.081 0.000 3.563 0.029 H31 #13 C2 #6 2.484 1.154 1.768 -0.615 0.000 3.599 0.028 H31 #13 H21 #10 2.124 0.602 0.980 -0.377 0.000 2.970 0.022 H31 #13 H22 #11 2.896 -0.021 0.030 -0.051 0.000 2.970 0.022 H32 #14 N2 #4 3.229 -0.028 0.065 -0.093 0.000 3.409 0.033 H32 #14 C1 #5 2.985 0.067 0.248 -0.182 0.000 3.563 0.029 H32 #14 C2 #6 3.145 0.014 0.149 -0.135 0.000 3.599 0.028 H32 #14 C5 #9 2.788 0.279 0.572 -0.294 0.000 3.599 0.028 H32 #14 H21 #10 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H33 #15 N2 #4 2.824 0.099 0.323 -0.223 0.000 3.409 0.033 H33 #15 C1 #5 2.732 0.332 0.654 -0.322 0.000 3.563 0.029 H33 #15 C2 #6 3.227 -0.005 0.109 -0.114 0.000 3.599 0.028 H33 #15 C5 #9 2.629 0.610 1.039 -0.428 0.000 3.599 0.028 H41 #16 C1 #5 3.332 -0.022 0.067 -0.089 0.000 3.563 0.029 H41 #16 C5 #9 2.507 1.045 1.624 -0.579 0.000 3.599 0.028 H42 #17 P1 #1 3.180 -0.038 0.168 -0.206 0.000 3.449 0.061 H42 #17 C1 #5 2.973 0.074 0.261 -0.187 0.000 3.563 0.029 H42 #17 C5 #9 3.009 0.068 0.248 -0.180 0.000 3.599 0.028 H43 #18 P1 #1 2.781 0.313 0.804 -0.490 0.000 3.449 0.061 H43 #18 O1 #2 3.395 -0.034 0.031 -0.065 0.000 3.368 0.034 H43 #18 C1 #5 2.653 0.491 0.879 -0.388 0.000 3.563 0.029 H43 #18 C5 #9 3.319 -0.018 0.078 -0.095 0.000 3.599 0.028 H51 #19 N1 #3 2.907 0.046 0.231 -0.185 0.000 3.409 0.033 H51 #19 C1 #5 2.747 0.307 0.617 -0.311 0.000 3.563 0.029 H51 #19 C3 #7 2.644 0.568 0.981 -0.413 0.000 3.599 0.028 H51 #19 C4 #8 3.352 -0.021 0.069 -0.089 0.000 3.599 0.028 H51 #19 H32 #14 2.133 0.573 0.939 -0.367 0.000 2.970 0.022 H51 #19 H33 #15 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022 H52 #20 C1 #5 3.369 -0.025 0.058 -0.083 0.000 3.563 0.029 H52 #20 C4 #8 2.536 0.924 1.463 -0.539 0.000 3.599 0.028 H52 #20 H41 #16 2.281 0.243 0.482 -0.239 0.000 2.970 0.022 H52 #20 H42 #17 2.809 -0.018 0.044 -0.062 0.000 2.970 0.022 H53 #21 N1 #3 3.321 -0.032 0.046 -0.078 0.000 3.409 0.033 H53 #21 C1 #5 3.051 0.035 0.193 -0.158 0.000 3.563 0.029 H53 #21 C3 #7 2.823 0.231 0.502 -0.271 0.000 3.599 0.028 H53 #21 C4 #8 2.976 0.088 0.282 -0.193 0.000 3.599 0.028 H53 #21 H32 #14 2.852 -0.020 0.036 -0.056 0.000 2.970 0.022 H53 #21 H33 #15 2.158 0.499 0.839 -0.340 0.000 2.970 0.022 H53 #21 H41 #16 2.752 -0.015 0.056 -0.071 0.000 2.970 0.022 O1A #22 N1 #3 4.073 -0.054 0.018 -0.072 47.822 3.650 0.074 O1A #22 N2 #4 3.099 0.119 0.548 -0.429 62.610 3.650 0.074 O1A #22 C4 #8 2.614 2.893 4.422 -1.529 -57.960 3.795 0.069 O1A #22 H41 #16 3.648 -0.029 0.012 -0.041 0.000 3.368 0.034 O1A #22 H42 #17 2.350 1.262 1.966 -0.704 0.000 3.368 0.034 O1A #22 H43 #18 2.335 1.351 2.085 -0.733 0.000 3.368 0.034 C1A #23 N1 #3 3.541 -0.052 0.162 -0.215 -34.203 3.791 0.069 C1A #23 N2 #4 4.079 -0.058 0.027 -0.085 -29.748 3.791 0.069 C1A #23 C2 #6 3.339 0.095 0.476 -0.381 28.386 3.914 0.068 C1A #23 H22 #11 3.776 -0.026 0.014 -0.039 0.000 3.563 0.029 C1A #23 H23 #12 2.484 1.062 1.653 -0.590 0.000 3.563 0.029 N1A #24 O1 #2 4.073 -0.054 0.018 -0.072 47.822 3.650 0.074 N1A #24 N1 #3 4.083 -0.054 0.019 -0.073 55.811 3.679 0.072 N1A #24 N2 #4 4.229 -0.046 0.012 -0.058 53.897 3.679 0.072 N1A #24 C1 #5 3.541 -0.052 0.162 -0.215 -34.204 3.791 0.069 N1A #24 C2 #6 4.191 -0.054 0.020 -0.074 -31.945 3.819 0.068 N1A #24 H23 #12 3.366 -0.033 0.039 -0.071 0.000 3.409 0.033 N1A #24 O1A #22 3.203 0.026 0.373 -0.347 60.615 3.650 0.074 N2A #25 O1 #2 3.099 0.119 0.548 -0.429 62.611 3.650 0.074 N2A #25 N1 #3 4.229 -0.046 0.012 -0.058 53.897 3.679 0.072 N2A #25 C1 #5 4.079 -0.058 0.027 -0.085 -29.748 3.791 0.069 N2A #25 C2 #6 3.526 -0.044 0.186 -0.230 -37.887 3.819 0.068 N2A #25 H23 #12 2.526 0.596 1.051 -0.456 0.000 3.409 0.033 N2A #25 O1A #22 3.786 -0.070 0.046 -0.116 51.400 3.650 0.074 C2A #26 P1 #1 3.062 0.831 1.973 -1.142 44.422 3.842 0.131 C2A #26 N1 #3 4.191 -0.054 0.020 -0.074 -31.944 3.819 0.068 C2A #26 N2 #4 3.526 -0.044 0.186 -0.230 -37.887 3.819 0.068 C2A #26 C1 #5 3.339 0.095 0.476 -0.381 28.386 3.914 0.068 C2A #26 C4 #8 3.815 -0.065 0.101 -0.167 20.589 3.938 0.068 C2A #26 C5 #9 4.308 -0.054 0.021 -0.075 18.258 3.938 0.068 C2A #26 H42 #17 3.169 0.007 0.136 -0.129 0.000 3.599 0.028 C2A #26 O1A #22 2.914 0.780 1.546 -0.765 -52.107 3.795 0.069 C2A #26 N2A #25 3.762 -0.068 0.083 -0.151 -26.654 3.819 0.068 C3A #27 P1 #1 4.260 -0.099 0.034 -0.133 32.075 3.842 0.131 C3A #27 N2A #25 2.986 0.590 1.263 -0.673 -33.471 3.819 0.068 C4A #28 P1 #1 3.061 0.838 1.984 -1.146 44.443 3.842 0.131 C4A #28 O1 #2 2.614 2.893 4.422 -1.529 -57.960 3.795 0.069 C4A #28 C2 #6 3.815 -0.065 0.102 -0.167 20.589 3.938 0.068 C4A #28 H22 #11 3.662 -0.028 0.022 -0.050 0.000 3.599 0.028 C4A #28 H23 #12 3.056 0.045 0.208 -0.163 0.000 3.599 0.028 C4A #28 O1A #22 4.010 -0.062 0.034 -0.096 -38.031 3.795 0.069 C4A #28 N1A #24 3.740 -0.067 0.089 -0.156 -26.805 3.819 0.068 C4A #28 C3A #27 4.398 -0.050 0.016 -0.066 17.888 3.938 0.068 C5A #29 P1 #1 4.248 -0.100 0.035 -0.136 32.166 3.842 0.131 C5A #29 C2 #6 4.308 -0.054 0.021 -0.075 18.258 3.938 0.068 C5A #29 H23 #12 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028 C5A #29 N1A #24 3.049 0.419 1.007 -0.588 -32.784 3.819 0.068 C5A #29 C2A #26 4.527 -0.043 0.011 -0.054 17.384 3.938 0.068 C5A #29 C3A #27 2.925 1.195 2.124 -0.929 26.744 3.938 0.068 H21A #30 C1A #23 3.368 -0.025 0.058 -0.083 0.000 3.563 0.029 H21A #30 C3A #27 2.523 0.977 1.533 -0.556 0.000 3.599 0.028 H22A #31 P1 #1 3.127 -0.024 0.206 -0.229 0.000 3.449 0.061 H22A #31 C1 #5 3.776 -0.026 0.014 -0.039 0.000 3.563 0.029 H22A #31 C4 #8 3.662 -0.028 0.022 -0.050 0.000 3.599 0.028 H22A #31 H42 #17 2.827 -0.019 0.040 -0.060 0.000 2.970 0.022 H22A #31 O1A #22 2.454 0.772 1.306 -0.534 0.000 3.368 0.034 H22A #31 C1A #23 2.853 0.169 0.412 -0.244 0.000 3.563 0.029 H22A #31 C3A #27 3.007 0.070 0.250 -0.181 0.000 3.599 0.028 H23A #32 P1 #1 2.794 0.287 0.763 -0.476 0.000 3.449 0.061 H23A #32 N1 #3 3.366 -0.033 0.039 -0.071 0.000 3.409 0.033 H23A #32 N2 #4 2.527 0.595 1.051 -0.456 0.000 3.409 0.033 H23A #32 C1 #5 2.484 1.062 1.652 -0.590 0.000 3.563 0.029 H23A #32 C4 #8 3.056 0.045 0.208 -0.163 0.000 3.599 0.028 H23A #32 C5 #9 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028 H23A #32 H42 #17 2.613 0.006 0.105 -0.099 0.000 2.970 0.022 H23A #32 H51 #19 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022 H23A #32 O1A #22 2.847 0.063 0.269 -0.206 0.000 3.368 0.034 H23A #32 C1A #23 2.735 0.326 0.645 -0.319 0.000 3.563 0.029 H23A #32 C3A #27 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028 H31A #33 C1A #23 3.381 -0.025 0.056 -0.081 0.000 3.563 0.029 H31A #33 C2A #26 2.484 1.154 1.769 -0.615 0.000 3.599 0.028 H31A #33 H21A #30 2.124 0.603 0.980 -0.377 0.000 2.970 0.022 H31A #33 H22A #31 2.896 -0.021 0.030 -0.051 0.000 2.970 0.022 H32A #34 C1A #23 2.985 0.067 0.248 -0.182 0.000 3.563 0.029 H32A #34 N2A #25 3.229 -0.028 0.065 -0.093 0.000 3.409 0.033 H32A #34 C2A #26 3.145 0.014 0.149 -0.135 0.000 3.599 0.028 H32A #34 C5A #29 2.788 0.279 0.572 -0.294 0.000 3.599 0.028 H32A #34 H21A #30 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H33A #35 C1A #23 2.732 0.332 0.654 -0.322 0.000 3.563 0.029 H33A #35 N2A #25 2.824 0.099 0.322 -0.223 0.000 3.409 0.033 H33A #35 C2A #26 3.227 -0.005 0.109 -0.114 0.000 3.599 0.028 H33A #35 C5A #29 2.629 0.610 1.039 -0.428 0.000 3.599 0.028 H41A #36 O1 #2 3.648 -0.029 0.012 -0.041 0.000 3.368 0.034 H41A #36 C1A #23 3.332 -0.022 0.067 -0.089 0.000 3.563 0.029 H41A #36 C5A #29 2.507 1.045 1.624 -0.579 0.000 3.599 0.028 H42A #37 P1 #1 3.180 -0.038 0.168 -0.206 0.000 3.449 0.061 H42A #37 O1 #2 2.350 1.262 1.966 -0.704 0.000 3.368 0.034 H42A #37 C2 #6 3.169 0.007 0.136 -0.129 0.000 3.599 0.028 H42A #37 H22 #11 2.827 -0.019 0.040 -0.060 0.000 2.970 0.022 H42A #37 H23 #12 2.613 0.006 0.105 -0.099 0.000 2.970 0.022 H42A #37 C1A #23 2.973 0.074 0.261 -0.187 0.000 3.563 0.029 H42A #37 C5A #29 3.009 0.068 0.248 -0.180 0.000 3.599 0.028 H43A #38 P1 #1 2.781 0.313 0.804 -0.490 0.000 3.449 0.061 H43A #38 O1 #2 2.335 1.351 2.085 -0.733 0.000 3.368 0.034 H43A #38 O1A #22 3.395 -0.034 0.031 -0.065 0.000 3.368 0.034 H43A #38 C1A #23 2.653 0.491 0.879 -0.388 0.000 3.563 0.029 H43A #38 C5A #29 3.319 -0.018 0.078 -0.095 0.000 3.599 0.028 H51A #39 H23 #12 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022 H51A #39 C1A #23 2.747 0.307 0.617 -0.311 0.000 3.563 0.029 H51A #39 N1A #24 2.907 0.047 0.232 -0.185 0.000 3.409 0.033 H51A #39 C3A #27 2.644 0.568 0.981 -0.413 0.000 3.599 0.028 H51A #39 C4A #28 3.352 -0.021 0.069 -0.089 0.000 3.599 0.028 H51A #39 H32A #34 2.133 0.573 0.939 -0.367 0.000 2.970 0.022 H51A #39 H33A #35 2.705 -0.010 0.069 -0.079 0.000 2.970 0.022 H52A #40 C1A #23 3.369 -0.025 0.058 -0.083 0.000 3.563 0.029 H52A #40 C4A #28 2.536 0.924 1.463 -0.539 0.000 3.599 0.028 H52A #40 H41A #36 2.281 0.243 0.482 -0.239 0.000 2.970 0.022 H52A #40 H42A #37 2.809 -0.018 0.044 -0.062 0.000 2.970 0.022 H53A #41 C1A #23 3.051 0.035 0.193 -0.158 0.000 3.563 0.029 H53A #41 N1A #24 3.321 -0.032 0.046 -0.078 0.000 3.409 0.033 H53A #41 C3A #27 2.823 0.231 0.502 -0.271 0.000 3.599 0.028 H53A #41 C4A #28 2.976 0.088 0.281 -0.193 0.000 3.599 0.028 H53A #41 H32A #34 2.853 -0.020 0.036 -0.056 0.000 2.970 0.022 H53A #41 H33A #35 2.158 0.499 0.839 -0.340 0.000 2.970 0.022 H53A #41 H41A #36 2.752 -0.015 0.056 -0.071 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-METHYLSULFONYL-4-PHENYL-2-AZETIDINONE 981051412 New Structure Name/Conformational Index: FAGCOF RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O=CN O2 #3 O2S O3 #4 O2S N1 #5 NSO2 C2 #6 C=ON C3 #7 CR4R C4 #8 CR4R C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB C12 #15 CR H31 #16 HC H32 #17 HC H4 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H121 #24 HC H122 #25 HC H123 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 7 O2 #3 32 O3 #4 32 N1 #5 43 C2 #6 3 C3 #7 20 C4 #8 20 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 C12 #15 1 H31 #16 5 H32 #17 5 H4 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H121 #24 5 H122 #25 5 H123 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C12 #15 0.000 H31 #16 0.000 H32 #17 0.000 H4 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H121 #24 0.000 H122 #25 0.000 H123 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.333 O1 #2 -0.570 O2 #3 -0.650 O3 #4 -0.650 N1 #5 -0.681 C2 #6 0.753 C3 #7 0.053 C4 #8 0.415 C5 #9 -0.108 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 C12 #15 0.105 H31 #16 0.000 H32 #17 0.000 H4 #18 0.000 H6 #19 0.150 H7 #20 0.150 H8 #21 0.150 H9 #22 0.150 H10 #23 0.150 H121 #24 0.000 H122 #25 0.000 H123 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -87.57238 Bond Stretching 3.94916 Angle Bending 7.67486 Out-of-Plane Bending 0.00634 Stretch-Bend -2.97286 Bond Torsion Rotatable Bonds -0.59190 Ring Bonds 4.53928 Total Torsion 3.94738 Nonbonded vdW Repulsion 39.43932 vdW Attraction -23.94026 Net vdW 15.49907 Electrostatic -115.67634 RMS gradient = 4.03E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O2 #3 18 32 0 1.447 1.450 -0.003 0.006 10.748 S1 #1 O3 #4 18 32 0 1.449 1.450 -0.001 0.002 10.748 S1 #1 N1 #5 18 43 0 1.666 1.710 -0.044 0.504 3.301 S1 #1 C12 #15 18 1 0 1.782 1.772 0.010 0.021 3.258 O1 #2 C2 #6 7 3 0 1.208 1.222 -0.014 0.192 12.950 N1 #5 C2 #6 43 3 0 1.401 1.420 -0.019 0.132 4.928 N1 #5 C4 #8 43 20 0 1.495 1.487 0.008 0.019 3.737 C2 #6 C3 #7 3 20 0 1.544 1.530 0.014 0.047 3.298 C3 #7 C4 #8 20 20 0 1.549 1.526 0.023 0.136 3.663 C3 #7 H31 #16 20 5 0 1.093 1.093 0.000 0.000 4.852 C3 #7 H32 #17 20 5 0 1.092 1.093 -0.001 0.000 4.852 C4 #8 C5 #9 20 37 0 1.587 1.516 0.071 1.189 3.740 C4 #8 H4 #18 20 5 0 1.101 1.093 0.008 0.021 4.852 C5 #9 C6 #10 37 37 0 1.412 1.374 0.038 0.537 5.573 C5 #9 C10 #14 37 37 0 1.409 1.374 0.035 0.464 5.573 C6 #10 C7 #11 37 37 0 1.398 1.374 0.024 0.225 5.573 C6 #10 H6 #19 37 5 0 1.089 1.084 0.005 0.010 5.306 C7 #11 C8 #12 37 37 0 1.389 1.374 0.015 0.093 5.573 C7 #11 H7 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #12 C9 #13 37 37 0 1.390 1.374 0.016 0.096 5.573 C8 #12 H8 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #13 C10 #14 37 37 0 1.399 1.374 0.025 0.231 5.573 C9 #13 H9 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #14 H10 #23 37 5 0 1.089 1.084 0.005 0.009 5.306 C12 #15 H121 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #15 H122 #25 1 5 0 1.090 1.093 -0.003 0.003 4.766 C12 #15 H123 #26 1 5 0 1.092 1.093 -0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.9492 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O2 S1 #1 O3 32 18 32 0 120.447 120.924 -0.477 0.008 1.569 O2 S1 #1 N1 32 18 43 0 108.006 108.548 -0.542 0.010 1.569 O2 S1 #1 C12 32 18 1 0 109.235 107.066 2.169 0.147 1.446 O3 S1 #1 N1 32 18 43 0 107.291 108.548 -1.257 0.055 1.569 O3 S1 #1 C12 32 18 1 0 107.474 107.066 0.408 0.005 1.446 N1 S1 #1 C12 43 18 1 0 103.013 98.014 4.999 0.766 1.449 S1 N1 #5 C2 18 43 3 0 121.750 121.488 0.262 0.002 1.011 S1 N1 #5 C4 18 43 20 0 125.567 123.768 1.799 0.067 0.961 C2 N1 #5 C4 3 43 20 4 92.467 93.575 -1.108 0.036 1.327 O1 C2 #6 N1 7 3 43 0 129.404 124.549 4.855 0.581 1.163 O1 C2 #6 C3 7 3 20 0 138.382 129.492 8.890 1.159 0.713 N1 C2 #6 C3 43 3 20 4 92.207 90.526 1.681 0.085 1.384 C2 C3 #7 C4 3 20 20 4 85.141 88.961 -3.820 0.501 1.524 C2 C3 #7 H31 3 20 5 0 113.104 112.989 0.115 0.000 0.624 C2 C3 #7 H32 3 20 5 0 114.368 112.989 1.379 0.026 0.624 C4 C3 #7 H31 20 20 5 0 116.648 113.940 2.708 0.089 0.564 C4 C3 #7 H32 20 20 5 0 115.225 113.940 1.285 0.020 0.564 H31 C3 #7 H32 5 20 5 0 110.391 109.107 1.284 0.016 0.439 N1 C4 #8 C3 43 20 20 4 88.490 92.879 -4.389 0.562 1.290 N1 C4 #8 C5 43 20 37 0 118.181 117.365 0.816 0.014 0.954 N1 C4 #8 H4 43 20 5 0 109.950 111.686 -1.736 0.044 0.655 C3 C4 #8 C5 20 20 37 0 116.628 119.709 -3.081 0.177 0.833 C3 C4 #8 H4 20 20 5 0 111.367 113.940 -2.573 0.083 0.564 C5 C4 #8 H4 37 20 5 0 110.524 115.670 -5.146 0.332 0.552 C4 C5 #9 C6 20 37 37 0 120.769 129.614 -8.845 1.355 0.744 C4 C5 #9 C10 20 37 37 0 123.279 129.614 -6.335 0.683 0.744 C6 C5 #9 C10 37 37 37 0 115.951 119.977 -4.026 0.244 0.669 C5 C6 #10 C7 37 37 37 0 122.272 119.977 2.295 0.076 0.669 C5 C6 #10 H6 37 37 5 0 119.383 120.571 -1.188 0.018 0.563 C7 C6 #10 H6 37 37 5 0 118.344 120.571 -2.227 0.062 0.563 C6 C7 #11 C8 37 37 37 0 119.942 119.977 -0.035 0.000 0.669 C6 C7 #11 H7 37 37 5 0 120.049 120.571 -0.522 0.003 0.563 C8 C7 #11 H7 37 37 5 0 120.008 120.571 -0.563 0.004 0.563 C7 C8 #12 C9 37 37 37 0 119.569 119.977 -0.408 0.002 0.669 C7 C8 #12 H8 37 37 5 0 120.267 120.571 -0.304 0.001 0.563 C9 C8 #12 H8 37 37 5 0 120.162 120.571 -0.409 0.002 0.563 C8 C9 #13 C10 37 37 37 0 120.090 119.977 0.113 0.000 0.669 C8 C9 #13 H9 37 37 5 0 120.109 120.571 -0.462 0.003 0.563 C10 C9 #13 H9 37 37 5 0 119.799 120.571 -0.772 0.007 0.563 C5 C10 #14 C9 37 37 37 0 122.173 119.977 2.196 0.070 0.669 C5 C10 #14 H10 37 37 5 0 119.684 120.571 -0.887 0.010 0.563 C9 C10 #14 H10 37 37 5 0 118.139 120.571 -2.432 0.074 0.563 S1 C12 #15 H121 18 1 5 0 107.658 106.855 0.803 0.009 0.663 S1 C12 #15 H122 18 1 5 0 109.829 106.855 2.974 0.126 0.663 S1 C12 #15 H123 18 1 5 0 108.885 106.855 2.030 0.059 0.663 H121 C12 #15 H122 5 1 5 0 109.385 108.836 0.549 0.003 0.516 H121 C12 #15 H123 5 1 5 0 109.627 108.836 0.791 0.007 0.516 H122 C12 #15 H123 5 1 5 0 111.380 108.836 2.544 0.072 0.516 TOTAL ANGLE STRAIN ENERGY = 7.6749 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O2 S1 #1 O3 32 18 32 0 120.447 -0.477 -0.003 0.001 0.404 O3 S1 #1 O2 32 18 32 0 120.447 -0.477 -0.001 0.001 0.404 O2 S1 #1 N1 32 18 43 0 108.006 -0.542 -0.003 0.001 0.384 N1 S1 #1 O2 43 18 32 0 108.006 -0.542 -0.044 0.017 0.281 O2 S1 #1 C12 32 18 1 0 109.235 2.169 -0.003 -0.006 0.390 C12 S1 #1 O2 1 18 32 0 109.235 2.169 0.010 -0.005 -0.091 O3 S1 #1 N1 32 18 43 0 107.291 -1.257 -0.001 0.002 0.384 N1 S1 #1 O3 43 18 32 0 107.291 -1.257 -0.044 0.039 0.281 O3 S1 #1 C12 32 18 1 0 107.474 0.408 -0.001 -0.001 0.390 C12 S1 #1 O3 1 18 32 0 107.474 0.408 0.010 -0.001 -0.091 N1 S1 #1 C12 43 18 1 0 103.013 4.999 -0.044 -0.336 0.607 C12 S1 #1 N1 1 18 43 0 103.013 4.999 0.010 -0.001 -0.008 S1 N1 #5 C2 18 43 3 0 121.750 0.262 -0.044 -0.014 0.500 C2 N1 #5 S1 3 43 18 0 121.750 0.262 -0.019 -0.004 0.300 S1 N1 #5 C4 18 43 20 0 125.567 1.799 -0.044 -0.100 0.500 C4 N1 #5 S1 20 43 18 0 125.567 1.799 0.008 0.011 0.300 C2 N1 #5 C4 3 43 20 4 92.467 -1.108 -0.019 0.016 0.300 C4 N1 #5 C2 20 43 3 4 92.467 -1.108 0.008 -0.007 0.300 O1 C2 #6 N1 7 3 43 0 129.404 4.855 -0.014 -0.052 0.300 N1 C2 #6 O1 43 3 7 0 129.404 4.855 -0.019 -0.069 0.300 O1 C2 #6 C3 7 3 20 0 138.382 8.890 -0.014 -0.274 0.865 C3 C2 #6 O1 20 3 7 0 138.382 8.890 0.014 -0.058 -0.181 N1 C2 #6 C3 43 3 20 4 92.207 1.681 -0.019 -0.024 0.300 C3 C2 #6 N1 20 3 43 4 92.207 1.681 0.014 0.018 0.300 C2 C3 #7 C4 3 20 20 4 85.141 -3.820 0.014 -0.083 0.607 C4 C3 #7 C2 20 20 3 4 85.141 -3.820 0.023 -0.098 0.437 C2 C3 #7 H31 3 20 5 0 113.104 0.115 0.014 0.000 -0.049 H31 C3 #7 C2 5 20 3 0 113.104 0.115 0.000 0.000 0.171 C2 C3 #7 H32 3 20 5 0 114.368 1.379 0.014 -0.002 -0.049 H32 C3 #7 C2 5 20 3 0 114.368 1.379 -0.001 0.000 0.171 C4 C3 #7 H31 20 20 5 0 116.648 2.708 0.023 0.013 0.079 H31 C3 #7 C4 5 20 20 0 116.648 2.708 0.000 0.000 0.101 C4 C3 #7 H32 20 20 5 0 115.225 1.285 0.023 0.006 0.079 H32 C3 #7 C4 5 20 20 0 115.225 1.285 -0.001 0.000 0.101 H31 C3 #7 H32 5 20 5 0 110.391 1.284 0.000 0.000 0.182 H32 C3 #7 H31 5 20 5 0 110.391 1.284 -0.001 0.000 0.182 N1 C4 #8 C3 43 20 20 4 88.490 -4.389 0.008 -0.028 0.300 C3 C4 #8 N1 20 20 43 4 88.490 -4.389 0.023 -0.077 0.300 N1 C4 #8 C5 43 20 37 0 118.181 0.816 0.008 0.005 0.300 C5 C4 #8 N1 37 20 43 0 118.181 0.816 0.071 0.044 0.300 N1 C4 #8 H4 43 20 5 0 109.950 -1.736 0.008 -0.011 0.300 H4 C4 #8 N1 5 20 43 0 109.950 -1.736 0.008 -0.003 0.100 C3 C4 #8 C5 20 20 37 0 116.628 -3.081 0.023 -0.054 0.300 C5 C4 #8 C3 37 20 20 0 116.628 -3.081 0.071 -0.166 0.300 C3 C4 #8 H4 20 20 5 0 111.367 -2.573 0.023 -0.012 0.079 H4 C4 #8 C3 5 20 20 0 111.367 -2.573 0.008 -0.005 0.101 C5 C4 #8 H4 37 20 5 0 110.524 -5.146 0.071 -0.276 0.300 H4 C4 #8 C5 5 20 37 0 110.524 -5.146 0.008 -0.010 0.100 C4 C5 #9 C6 20 37 37 0 120.769 -8.845 0.071 -0.475 0.300 C6 C5 #9 C4 37 37 20 0 120.769 -8.845 0.038 -0.253 0.300 C4 C5 #9 C10 20 37 37 0 123.279 -6.335 0.071 -0.340 0.300 C10 C5 #9 C4 37 37 20 0 123.279 -6.335 0.035 -0.168 0.300 C6 C5 #9 C10 37 37 37 0 115.951 -4.026 0.038 0.158 -0.411 C10 C5 #9 C6 37 37 37 0 115.951 -4.026 0.035 0.146 -0.411 C5 C6 #10 C7 37 37 37 0 122.272 2.295 0.038 -0.090 -0.411 C7 C6 #10 C5 37 37 37 0 122.272 2.295 0.024 -0.057 -0.411 C5 C6 #10 H6 37 37 5 0 119.383 -1.188 0.038 -0.028 0.250 H6 C6 #10 C5 5 37 37 0 119.383 -1.188 0.005 -0.004 0.279 C7 C6 #10 H6 37 37 5 0 118.344 -2.227 0.024 -0.034 0.250 H6 C6 #10 C7 5 37 37 0 118.344 -2.227 0.005 -0.008 0.279 C6 C7 #11 C8 37 37 37 0 119.942 -0.035 0.024 0.001 -0.411 C8 C7 #11 C6 37 37 37 0 119.942 -0.035 0.015 0.001 -0.411 C6 C7 #11 H7 37 37 5 0 120.049 -0.522 0.024 -0.008 0.250 H7 C7 #11 C6 5 37 37 0 120.049 -0.522 0.003 -0.001 0.279 C8 C7 #11 H7 37 37 5 0 120.008 -0.563 0.015 -0.005 0.250 H7 C7 #11 C8 5 37 37 0 120.008 -0.563 0.003 -0.001 0.279 C7 C8 #12 C9 37 37 37 0 119.569 -0.408 0.015 0.007 -0.411 C9 C8 #12 C7 37 37 37 0 119.569 -0.408 0.016 0.007 -0.411 C7 C8 #12 H8 37 37 5 0 120.267 -0.304 0.015 -0.003 0.250 H8 C8 #12 C7 5 37 37 0 120.267 -0.304 0.003 -0.001 0.279 C9 C8 #12 H8 37 37 5 0 120.162 -0.409 0.016 -0.004 0.250 H8 C8 #12 C9 5 37 37 0 120.162 -0.409 0.003 -0.001 0.279 C8 C9 #13 C10 37 37 37 0 120.090 0.113 0.016 -0.002 -0.411 C10 C9 #13 C8 37 37 37 0 120.090 0.113 0.025 -0.003 -0.411 C8 C9 #13 H9 37 37 5 0 120.109 -0.462 0.016 -0.005 0.250 H9 C9 #13 C8 5 37 37 0 120.109 -0.462 0.003 -0.001 0.279 C10 C9 #13 H9 37 37 5 0 119.799 -0.772 0.025 -0.012 0.250 H9 C9 #13 C10 5 37 37 0 119.799 -0.772 0.003 -0.002 0.279 C5 C10 #14 C9 37 37 37 0 122.173 2.196 0.035 -0.080 -0.411 C9 C10 #14 C5 37 37 37 0 122.173 2.196 0.025 -0.056 -0.411 C5 C10 #14 H10 37 37 5 0 119.684 -0.887 0.035 -0.020 0.250 H10 C10 #14 C5 5 37 37 0 119.684 -0.887 0.005 -0.003 0.279 C9 C10 #14 H10 37 37 5 0 118.139 -2.432 0.025 -0.038 0.250 H10 C10 #14 C9 5 37 37 0 118.139 -2.432 0.005 -0.008 0.279 S1 C12 #15 H121 18 1 5 0 107.658 0.803 0.010 0.004 0.218 H121 C12 #15 S1 5 1 18 0 107.658 0.803 0.000 0.000 0.121 S1 C12 #15 H122 18 1 5 0 109.829 2.974 0.010 0.016 0.218 H122 C12 #15 S1 5 1 18 0 109.829 2.974 -0.003 -0.003 0.121 S1 C12 #15 H123 18 1 5 0 108.885 2.030 0.010 0.011 0.218 H123 C12 #15 S1 5 1 18 0 108.885 2.030 -0.001 -0.001 0.121 H121 C12 #15 H122 5 1 5 0 109.385 0.549 0.000 0.000 0.115 H122 C12 #15 H121 5 1 5 0 109.385 0.549 -0.003 0.000 0.115 H121 C12 #15 H123 5 1 5 0 109.627 0.791 0.000 0.000 0.115 H123 C12 #15 H121 5 1 5 0 109.627 0.791 -0.001 0.000 0.115 H122 C12 #15 H123 5 1 5 0 111.380 2.544 -0.003 -0.002 0.115 H123 C12 #15 H122 5 1 5 0 111.380 2.544 -0.001 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.9729 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 C2 C4 #8 18 43 3 20 44.606 0.000 0.000 S1 N1 C4 C2 #6 18 43 20 3 -47.231 0.000 0.000 C2 N1 C4 S1 #1 3 43 20 18 36.705 0.000 0.000 O1 C2 N1 C3 #7 7 3 43 20 -0.815 0.002 0.129 O1 C2 C3 N1 #5 7 3 20 43 0.948 0.003 0.129 N1 C2 C3 O1 #2 43 3 20 7 -0.630 0.001 0.129 C4 C5 C6 C10 #14 20 37 37 37 0.144 0.000 0.035 C4 C5 C10 C6 #10 20 37 37 37 -0.148 0.000 0.035 C6 C5 C10 C4 #8 37 37 37 20 0.137 0.000 0.035 C5 C6 C7 H6 #19 37 37 37 5 -0.201 0.000 0.015 C5 C6 H6 C7 #11 37 37 5 37 0.195 0.000 0.015 C7 C6 H6 C5 #9 37 37 5 37 -0.193 0.000 0.015 C6 C7 C8 H7 #20 37 37 37 5 -0.254 0.000 0.015 C6 C7 H7 C8 #12 37 37 5 37 0.254 0.000 0.015 C8 C7 H7 C6 #10 37 37 5 37 -0.254 0.000 0.015 C7 C8 C9 H8 #21 37 37 37 5 -0.391 0.000 0.015 C7 C8 H8 C9 #13 37 37 5 37 0.394 0.000 0.015 C9 C8 H8 C7 #11 37 37 5 37 -0.393 0.000 0.015 C8 C9 C10 H9 #22 37 37 37 5 -0.384 0.000 0.015 C8 C9 H9 C10 #14 37 37 5 37 0.384 0.000 0.015 C10 C9 H9 C8 #12 37 37 5 37 -0.383 0.000 0.015 C5 C10 C9 H10 #23 37 37 37 5 0.607 0.000 0.015 C5 C10 H10 C9 #13 37 37 5 37 -0.592 0.000 0.015 C9 C10 H10 C5 #9 37 37 5 37 0.583 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0063 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #5 C2 #6 O1 18 43 3 7 0 33.670 0.706 -0.880 5.091 -0.129 S1 N1 #5 C2 #6 C3 18 43 3 20 0 -145.514 1.443 0.000 4.500 0.000 S1 N1 #5 C4 #8 C3 18 43 20 20 0 142.847 0.203 0.000 0.000 0.297 S1 N1 #5 C4 #8 C5 18 43 20 37 0 -97.515 0.205 0.000 0.000 0.297 S1 N1 #5 C4 #8 H4 18 43 20 5 0 30.627 0.144 0.000 0.000 0.297 O1 C2 #6 N1 #5 C4 7 3 43 20 0 169.012 0.163 0.000 4.500 0.000 O1 C2 #6 C3 #7 C4 7 3 20 20 0 -169.209 0.000 0.000 0.000 0.000 O1 C2 #6 C3 #7 H31 7 3 20 5 0 73.848 -0.016 0.000 0.000 -0.131 O1 C2 #6 C3 #7 H32 7 3 20 5 0 -53.676 -0.004 0.000 0.000 -0.131 O2 S1 #1 N1 #5 C2 32 18 43 3 0 49.692 0.685 0.653 0.254 0.000 O2 S1 #1 N1 #5 C4 32 18 43 20 0 -70.620 0.026 0.000 0.000 0.350 O2 S1 #1 C12 #15 H121 32 18 1 5 0 72.169 0.568 0.000 0.585 0.388 O2 S1 #1 C12 #15 H122 32 18 1 5 0 -46.847 0.356 0.000 0.585 0.388 O2 S1 #1 C12 #15 H123 32 18 1 5 0 -169.051 0.052 0.000 0.585 0.388 O3 S1 #1 N1 #5 C2 32 18 43 3 0 -179.066 0.000 0.653 0.254 0.000 O3 S1 #1 N1 #5 C4 32 18 43 20 0 60.622 0.000 0.000 0.000 0.350 O3 S1 #1 C12 #15 H121 32 18 1 5 0 -60.092 0.440 0.000 0.585 0.388 O3 S1 #1 C12 #15 H122 32 18 1 5 0 -179.108 0.000 0.000 0.585 0.388 O3 S1 #1 C12 #15 H123 32 18 1 5 0 58.688 0.427 0.000 0.585 0.388 N1 S1 #1 C12 #15 H121 43 18 1 5 0 -173.206 -0.002 0.000 -0.412 0.121 N1 S1 #1 C12 #15 H122 43 18 1 5 0 67.777 -0.348 0.000 -0.412 0.121 N1 S1 #1 C12 #15 H123 43 18 1 5 0 -54.426 -0.270 0.000 -0.412 0.121 N1 C2 #6 C3 #7 C4 43 3 20 20 4 9.842 -0.281 0.000 0.000 -0.300 N1 C2 #6 C3 #7 H31 43 3 20 5 0 -107.101 -0.267 0.000 0.000 -0.300 N1 C2 #6 C3 #7 H32 43 3 20 5 0 125.375 -0.294 0.000 0.000 -0.300 N1 C4 #8 C3 #7 C2 43 20 20 3 4 -9.211 0.000 0.000 0.000 0.000 N1 C4 #8 C3 #7 H31 43 20 20 5 0 104.239 0.168 0.000 0.000 0.200 N1 C4 #8 C3 #7 H32 43 20 20 5 0 -123.899 0.198 0.000 0.000 0.200 N1 C4 #8 C5 #9 C6 43 20 37 37 0 -167.306 0.000 0.000 0.000 0.000 N1 C4 #8 C5 #9 C10 43 20 37 37 0 12.866 0.000 0.000 0.000 0.000 C2 N1 #5 S1 #1 C12 3 43 18 1 0 -65.817 -2.536 -0.392 -2.724 0.312 C2 N1 #5 C4 #8 C3 3 43 20 20 4 10.135 0.277 0.000 0.000 0.297 C2 N1 #5 C4 #8 C5 3 43 20 37 0 129.774 0.278 0.000 0.000 0.297 C2 N1 #5 C4 #8 H4 3 43 20 5 0 -102.084 0.236 0.000 0.000 0.297 C2 C3 #7 C4 #8 C5 3 20 20 37 0 -130.226 0.186 0.000 0.000 0.200 C2 C3 #7 C4 #8 H4 3 20 20 5 0 101.655 0.065 0.000 0.000 0.083 C3 C2 #6 N1 #5 C4 20 3 43 20 4 -10.172 0.112 0.000 3.600 0.000 C3 C4 #8 C5 #9 C6 20 20 37 37 0 -63.705 0.000 0.000 0.000 0.000 C3 C4 #8 C5 #9 C10 20 20 37 37 0 116.467 0.000 0.000 0.000 0.000 C4 N1 #5 S1 #1 C12 20 43 18 1 0 173.870 0.009 0.000 0.000 0.350 C4 C5 #9 C6 #10 C7 20 37 37 37 0 179.701 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 H6 20 37 37 5 0 -0.529 0.001 0.000 7.000 0.000 C4 C5 #9 C10 #14 C9 20 37 37 37 0 -179.775 0.000 0.000 7.000 0.000 C4 C5 #9 C10 #14 H10 20 37 37 5 0 0.924 0.002 0.000 7.000 0.000 C5 C4 #8 C3 #7 H31 37 20 20 5 0 -16.775 0.164 0.000 0.000 0.200 C5 C4 #8 C3 #7 H32 37 20 20 5 0 115.086 0.197 0.000 0.000 0.200 C5 C6 #10 C7 #11 C8 37 37 37 37 0 0.200 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H7 37 37 37 5 0 179.907 0.000 0.000 7.000 0.000 C5 C10 #14 C9 #13 C8 37 37 37 37 0 -0.061 0.000 0.000 7.000 0.000 C5 C10 #14 C9 #13 H9 37 37 37 5 0 -179.618 0.000 0.000 7.000 0.000 C6 C5 #9 C4 #8 H4 37 37 20 5 0 64.822 0.000 0.000 0.000 0.000 C6 C5 #9 C10 #14 C9 37 37 37 37 0 0.389 0.000 0.000 7.000 0.000 C6 C5 #9 C10 #14 H10 37 37 37 5 0 -178.912 0.003 0.000 7.000 0.000 C6 C7 #11 C8 #12 C9 37 37 37 37 0 0.154 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H8 37 37 37 5 0 179.701 0.000 0.000 7.000 0.000 C7 C6 #10 C5 #9 C10 37 37 37 37 0 -0.459 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 C10 37 37 37 37 0 -0.222 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H9 37 37 37 5 0 179.334 0.001 0.000 7.000 0.000 C8 C7 #11 C6 #10 H6 37 37 37 5 0 -179.572 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 H10 37 37 37 5 0 179.250 0.001 0.000 7.000 0.000 C9 C8 #12 C7 #11 H7 37 37 37 5 0 -179.553 0.000 0.000 7.000 0.000 C10 C5 #9 C4 #8 H4 37 37 20 5 0 -115.006 0.000 0.000 0.000 0.000 C10 C5 #9 C6 #10 H6 37 37 37 5 0 179.311 0.001 0.000 7.000 0.000 C10 C9 #13 C8 #12 H8 37 37 37 5 0 -179.769 0.000 0.000 7.000 0.000 H31 C3 #7 C4 #8 H4 5 20 20 5 0 -144.894 0.268 0.000 0.000 0.424 H32 C3 #7 C4 #8 H4 5 20 20 5 0 -13.033 0.377 0.000 0.000 0.424 H6 C6 #10 C7 #11 H7 5 37 37 5 0 0.135 0.000 0.000 7.000 0.000 H7 C7 #11 C8 #12 H8 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 H8 C8 #12 C9 #13 H9 5 37 37 5 0 -0.214 0.000 0.000 7.000 0.000 H9 C9 #13 C10 #14 H10 5 37 37 5 0 -0.307 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.9474 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -100.769 15.499 39.439 -23.940 -115.676 -0.592 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 3.154 0.343 1.194 -0.851 -59.059 3.784 0.130 O2 #3 O1 #2 3.322 -0.057 0.181 -0.238 36.486 3.559 0.076 C2 #6 O2 #3 3.053 0.419 1.007 -0.588 -39.306 3.823 0.068 C2 #6 O3 #4 3.828 -0.068 0.067 -0.135 -31.442 3.823 0.068 C3 #7 S1 #1 3.668 -0.088 0.361 -0.450 4.732 3.968 0.135 C3 #7 O2 #3 3.980 -0.064 0.037 -0.101 -2.839 3.795 0.069 C4 #8 O1 #2 3.290 0.022 0.333 -0.310 -17.639 3.747 0.067 C4 #8 O2 #3 3.341 0.018 0.334 -0.317 -19.812 3.795 0.069 C4 #8 O3 #4 3.247 0.087 0.468 -0.381 -20.379 3.795 0.069 C5 #9 S1 #1 3.824 -0.099 0.321 -0.421 -9.255 4.100 0.133 C5 #9 O3 #4 3.705 -0.050 0.147 -0.197 6.208 3.955 0.064 C5 #9 C2 #6 3.426 0.160 0.587 -0.427 -5.829 4.095 0.067 C6 #10 N1 #5 3.928 -0.065 0.102 -0.167 6.399 4.055 0.068 C6 #10 C2 #6 4.461 -0.054 0.022 -0.076 -8.319 4.095 0.067 C6 #10 C3 #7 3.305 0.308 0.826 -0.518 -0.590 4.075 0.067 C7 #11 C3 #7 4.616 -0.046 0.013 -0.059 -0.566 4.075 0.067 C7 #11 C4 #8 3.912 -0.062 0.111 -0.174 -3.913 4.075 0.067 C8 #12 C4 #8 4.433 -0.054 0.022 -0.077 -4.611 4.075 0.067 C8 #12 C5 #9 2.846 3.312 4.964 -1.651 1.393 4.193 0.068 C9 #13 N1 #5 4.476 -0.052 0.019 -0.071 7.497 4.055 0.068 C9 #13 C4 #8 3.931 -0.063 0.105 -0.168 -3.894 4.075 0.067 C9 #13 C6 #10 2.773 4.267 6.212 -1.945 1.985 4.193 0.068 C10 #14 S1 #1 3.950 -0.126 0.214 -0.341 -16.598 4.100 0.133 C10 #14 O3 #4 3.456 0.031 0.341 -0.310 9.236 3.955 0.064 C10 #14 N1 #5 3.083 0.882 1.684 -0.802 8.125 4.055 0.068 C10 #14 C2 #6 4.114 -0.067 0.063 -0.130 -9.012 4.095 0.067 C10 #14 C3 #7 3.754 -0.041 0.186 -0.227 -0.520 4.075 0.067 C10 #14 C7 #11 2.777 4.217 6.147 -1.930 1.982 4.193 0.068 C12 #15 O1 #2 3.162 0.127 0.528 -0.401 -6.199 3.747 0.067 C12 #15 C2 #6 3.256 0.242 0.726 -0.484 5.970 3.961 0.068 C12 #15 C4 #8 4.161 -0.061 0.033 -0.094 2.582 3.938 0.068 H31 #16 O1 #2 3.079 -0.029 0.080 -0.109 0.000 3.280 0.036 H31 #16 N1 #5 2.812 0.221 0.497 -0.276 0.000 3.563 0.030 H31 #16 C5 #9 2.807 0.454 0.798 -0.344 0.000 3.793 0.025 H31 #16 C6 #10 3.238 0.034 0.171 -0.138 0.000 3.793 0.025 H31 #16 C10 #14 3.769 -0.025 0.027 -0.051 0.000 3.793 0.025 H32 #17 O1 #2 3.014 -0.021 0.104 -0.125 0.000 3.280 0.036 H32 #17 N1 #5 2.960 0.084 0.283 -0.198 0.000 3.563 0.030 H32 #17 C5 #9 3.407 -0.005 0.093 -0.099 0.000 3.793 0.025 H32 #17 C6 #10 3.750 -0.025 0.028 -0.053 0.000 3.793 0.025 H4 #18 S1 #1 2.926 0.301 0.752 -0.450 0.000 3.643 0.054 H4 #18 O2 #3 3.039 -0.011 0.124 -0.135 0.000 3.368 0.034 H4 #18 O3 #4 3.303 -0.034 0.044 -0.078 0.000 3.368 0.034 H4 #18 C2 #6 2.714 0.450 0.813 -0.363 0.000 3.633 0.027 H4 #18 C6 #10 2.956 0.223 0.471 -0.248 0.000 3.793 0.025 H4 #18 C10 #14 3.320 0.011 0.128 -0.117 0.000 3.793 0.025 H4 #18 H31 #16 3.099 -0.020 0.012 -0.033 0.000 2.970 0.022 H4 #18 H32 #17 2.427 0.087 0.247 -0.160 0.000 2.970 0.022 H6 #19 C3 #7 3.164 0.008 0.138 -0.130 0.821 3.599 0.028 H6 #19 C4 #8 2.789 0.276 0.569 -0.293 5.460 3.599 0.028 H6 #19 C8 #12 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H6 #19 C9 #13 3.862 -0.024 0.019 -0.044 -1.910 3.793 0.025 H6 #19 C10 #14 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H6 #19 H4 #18 2.907 -0.021 0.028 -0.050 0.000 2.970 0.022 H7 #20 C5 #9 3.439 -0.010 0.083 -0.093 -1.156 3.793 0.025 H7 #20 C9 #13 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025 H7 #20 C10 #14 3.864 -0.024 0.019 -0.044 -1.909 3.793 0.025 H7 #20 H6 #19 2.460 0.065 0.212 -0.147 2.233 2.970 0.022 H8 #21 C5 #9 3.932 -0.023 0.015 -0.039 -1.351 3.793 0.025 H8 #21 C6 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H8 #21 C10 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #21 H7 #20 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H9 #22 C5 #9 3.435 -0.009 0.085 -0.094 -1.158 3.793 0.025 H9 #22 C6 #10 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025 H9 #22 C7 #11 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025 H9 #22 H8 #21 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H10 #23 S1 #1 3.297 -0.019 0.188 -0.208 19.833 3.643 0.054 H10 #23 O3 #4 2.725 0.168 0.441 -0.273 -11.669 3.368 0.034 H10 #23 N1 #5 2.730 0.345 0.679 -0.334 -12.206 3.563 0.030 H10 #23 C2 #6 3.906 -0.023 0.011 -0.034 9.485 3.633 0.027 H10 #23 C4 #8 2.845 0.204 0.462 -0.258 5.355 3.599 0.028 H10 #23 C6 #10 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H10 #23 C7 #11 3.865 -0.024 0.019 -0.043 -1.909 3.793 0.025 H10 #23 C8 #12 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H10 #23 H9 #22 2.452 0.070 0.220 -0.150 2.239 2.970 0.022 H121 #24 O2 #3 2.964 0.009 0.167 -0.158 0.000 3.368 0.034 H121 #24 O3 #4 2.837 0.069 0.279 -0.210 0.000 3.368 0.034 H121 #24 N1 #5 3.642 -0.029 0.022 -0.051 0.000 3.563 0.030 H122 #25 O1 #2 2.549 0.344 0.715 -0.371 0.000 3.280 0.036 H122 #25 O2 #3 2.812 0.087 0.309 -0.223 0.000 3.368 0.034 H122 #25 O3 #4 3.533 -0.032 0.019 -0.050 0.000 3.368 0.034 H122 #25 N1 #5 2.968 0.079 0.274 -0.195 0.000 3.563 0.030 H122 #25 C2 #6 3.032 0.070 0.248 -0.178 0.000 3.633 0.027 H123 #26 O1 #2 3.469 -0.033 0.018 -0.050 0.000 3.280 0.036 H123 #26 O2 #3 3.539 -0.032 0.018 -0.050 0.000 3.368 0.034 H123 #26 O3 #4 2.845 0.064 0.270 -0.206 0.000 3.368 0.034 H123 #26 N1 #5 2.837 0.191 0.452 -0.261 0.000 3.563 0.030 H123 #26 C2 #6 3.461 -0.025 0.051 -0.075 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2-PHENYLENEPHOSPHORO-CHLORIDITE 981051412 New Structure Name/Conformational Index: FAGLII RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 3 PI PAIR ON O OR S 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL P1 #2 P O1 #3 OPO O2 #4 OPO C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 P1 #2 26 O1 #3 6 O2 #4 6 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 P1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.211 P1 #2 0.413 O1 #3 -0.183 O2 #4 -0.183 C1 #5 0.083 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 0.083 H2 #11 0.150 H3 #12 0.150 H4 #13 0.150 H5 #14 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 21.99814 Bond Stretching 1.50041 Angle Bending 7.14340 Out-of-Plane Bending 0.00022 Stretch-Bend -0.69362 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 1.23123 Total Torsion 1.23123 Nonbonded vdW Repulsion 24.27864 vdW Attraction -12.06618 Net vdW 12.21246 Electrostatic 0.60404 RMS gradient = 3.95E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 P1 #2 12 26 0 2.104 2.100 0.004 0.002 2.448 P1 #2 O1 #3 26 6 0 1.643 1.618 0.025 0.227 5.481 P1 #2 O2 #4 26 6 0 1.643 1.618 0.025 0.226 5.481 O1 #3 C1 #5 6 37 0 1.367 1.376 -0.009 0.033 5.614 O2 #4 C6 #10 6 37 0 1.367 1.376 -0.009 0.031 5.614 C1 #5 C2 #6 37 37 0 1.379 1.374 0.005 0.009 5.573 C1 #5 C6 #10 37 37 0 1.387 1.374 0.013 0.068 5.573 C2 #6 C3 #7 37 37 0 1.398 1.374 0.024 0.220 5.573 C2 #6 H2 #11 37 5 0 1.084 1.084 0.000 0.000 5.306 C3 #7 C4 #8 37 37 0 1.408 1.374 0.034 0.439 5.573 C3 #7 H3 #12 37 5 0 1.088 1.084 0.004 0.006 5.306 C4 #8 C5 #9 37 37 0 1.398 1.374 0.024 0.222 5.573 C4 #8 H4 #13 37 5 0 1.088 1.084 0.004 0.006 5.306 C5 #9 C6 #10 37 37 0 1.379 1.374 0.005 0.009 5.573 C5 #9 H5 #14 37 5 0 1.084 1.084 0.000 0.000 5.306 TOTAL BOND STRAIN ENERGY = 1.5004 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 P1 #2 O1 12 26 6 0 99.171 99.021 0.150 0.001 1.442 CL1 P1 #2 O2 12 26 6 0 99.168 99.021 0.147 0.001 1.442 O1 P1 #2 O2 6 26 6 0 95.364 97.935 -2.571 0.270 1.833 P1 O1 #3 C1 26 6 37 0 109.916 116.692 -6.776 1.149 1.090 P1 O2 #4 C6 26 6 37 0 109.915 116.692 -6.777 1.149 1.090 O1 C1 #5 C2 6 37 37 0 125.875 116.495 9.380 1.745 0.968 O1 C1 #5 C6 6 37 37 0 112.401 116.495 -4.094 0.366 0.968 C2 C1 #5 C6 37 37 37 0 121.724 119.977 1.747 0.044 0.669 C1 C2 #6 C3 37 37 37 0 117.533 119.977 -2.444 0.089 0.669 C1 C2 #6 H2 37 37 5 0 121.178 120.571 0.607 0.005 0.563 C3 C2 #6 H2 37 37 5 0 121.289 120.571 0.718 0.006 0.563 C2 C3 #7 C4 37 37 37 0 120.741 119.977 0.764 0.009 0.669 C2 C3 #7 H3 37 37 5 0 119.716 120.571 -0.855 0.009 0.563 C4 C3 #7 H3 37 37 5 0 119.542 120.571 -1.029 0.013 0.563 C3 C4 #8 C5 37 37 37 0 120.743 119.977 0.766 0.009 0.669 C3 C4 #8 H4 37 37 5 0 119.545 120.571 -1.026 0.013 0.563 C5 C4 #8 H4 37 37 5 0 119.713 120.571 -0.858 0.009 0.563 C4 C5 #9 C6 37 37 37 0 117.525 119.977 -2.452 0.090 0.669 C4 C5 #9 H5 37 37 5 0 121.293 120.571 0.722 0.006 0.563 C6 C5 #9 H5 37 37 5 0 121.182 120.571 0.611 0.005 0.563 O2 C6 #10 C1 6 37 37 0 112.393 116.495 -4.102 0.367 0.968 O2 C6 #10 C5 6 37 37 0 125.873 116.495 9.378 1.744 0.968 C1 C6 #10 C5 37 37 37 0 121.734 119.977 1.757 0.045 0.669 TOTAL ANGLE STRAIN ENERGY = 7.1434 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 P1 #2 O1 12 26 6 0 99.171 0.150 0.004 0.000 0.250 O1 P1 #2 CL1 6 26 12 0 99.171 0.150 0.025 0.002 0.250 CL1 P1 #2 O2 12 26 6 0 99.168 0.147 0.004 0.000 0.250 O2 P1 #2 CL1 6 26 12 0 99.168 0.147 0.025 0.002 0.250 O1 P1 #2 O2 6 26 6 0 95.364 -2.571 0.025 -0.048 0.300 O2 P1 #2 O1 6 26 6 0 95.364 -2.571 0.025 -0.048 0.300 P1 O1 #3 C1 26 6 37 0 109.916 -6.776 0.025 -0.209 0.500 C1 O1 #3 P1 37 6 26 0 109.916 -6.776 -0.009 0.045 0.300 P1 O2 #4 C6 26 6 37 0 109.915 -6.777 0.025 -0.209 0.500 C6 O2 #4 P1 37 6 26 0 109.915 -6.777 -0.009 0.045 0.300 O1 C1 #5 C2 6 37 37 0 125.875 9.380 -0.009 -0.174 0.830 C2 C1 #5 O1 37 37 6 0 125.875 9.380 0.005 0.039 0.339 O1 C1 #5 C6 6 37 37 0 112.401 -4.094 -0.009 0.076 0.830 C6 C1 #5 O1 37 37 6 0 112.401 -4.094 0.013 -0.046 0.339 C2 C1 #5 C6 37 37 37 0 121.724 1.747 0.005 -0.009 -0.411 C6 C1 #5 C2 37 37 37 0 121.724 1.747 0.013 -0.024 -0.411 C1 C2 #6 C3 37 37 37 0 117.533 -2.444 0.005 0.012 -0.411 C3 C2 #6 C1 37 37 37 0 117.533 -2.444 0.024 0.061 -0.411 C1 C2 #6 H2 37 37 5 0 121.178 0.607 0.005 0.002 0.250 H2 C2 #6 C1 5 37 37 0 121.178 0.607 0.000 0.000 0.279 C3 C2 #6 H2 37 37 5 0 121.289 0.718 0.024 0.011 0.250 H2 C2 #6 C3 5 37 37 0 121.289 0.718 0.000 0.000 0.279 C2 C3 #7 C4 37 37 37 0 120.741 0.764 0.024 -0.019 -0.411 C4 C3 #7 C2 37 37 37 0 120.741 0.764 0.034 -0.027 -0.411 C2 C3 #7 H3 37 37 5 0 119.716 -0.855 0.024 -0.013 0.250 H3 C3 #7 C2 5 37 37 0 119.716 -0.855 0.004 -0.002 0.279 C4 C3 #7 H3 37 37 5 0 119.542 -1.029 0.034 -0.022 0.250 H3 C3 #7 C4 5 37 37 0 119.542 -1.029 0.004 -0.003 0.279 C3 C4 #8 C5 37 37 37 0 120.743 0.766 0.034 -0.027 -0.411 C5 C4 #8 C3 37 37 37 0 120.743 0.766 0.024 -0.019 -0.411 C3 C4 #8 H4 37 37 5 0 119.545 -1.026 0.034 -0.022 0.250 H4 C4 #8 C3 5 37 37 0 119.545 -1.026 0.004 -0.003 0.279 C5 C4 #8 H4 37 37 5 0 119.713 -0.858 0.024 -0.013 0.250 H4 C4 #8 C5 5 37 37 0 119.713 -0.858 0.004 -0.002 0.279 C4 C5 #9 C6 37 37 37 0 117.525 -2.452 0.024 0.061 -0.411 C6 C5 #9 C4 37 37 37 0 117.525 -2.452 0.005 0.012 -0.411 C4 C5 #9 H5 37 37 5 0 121.293 0.722 0.024 0.011 0.250 H5 C5 #9 C4 5 37 37 0 121.293 0.722 0.000 0.000 0.279 C6 C5 #9 H5 37 37 5 0 121.182 0.611 0.005 0.002 0.250 H5 C5 #9 C6 5 37 37 0 121.182 0.611 0.000 0.000 0.279 O2 C6 #10 C1 6 37 37 0 112.393 -4.102 -0.009 0.075 0.830 C1 C6 #10 O2 37 37 6 0 112.393 -4.102 0.013 -0.046 0.339 O2 C6 #10 C5 6 37 37 0 125.873 9.378 -0.009 -0.171 0.830 C5 C6 #10 O2 37 37 6 0 125.873 9.378 0.005 0.039 0.339 C1 C6 #10 C5 37 37 37 0 121.734 1.757 0.013 -0.024 -0.411 C5 C6 #10 C1 37 37 37 0 121.734 1.757 0.005 -0.009 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6936 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- CL1 P1 O1 O2 #4 12 26 6 6 -78.480 0.000 0.000 CL1 P1 O2 O1 #3 12 26 6 6 78.478 0.000 0.000 O1 P1 O2 CL1 #1 6 26 6 12 -76.308 0.000 0.000 O1 C1 C2 C6 #10 6 37 37 37 -0.157 0.000 0.048 O1 C1 C6 C2 #6 6 37 37 37 0.138 0.000 0.048 C2 C1 C6 O1 #3 37 37 37 6 -0.150 0.000 0.048 C1 C2 C3 H2 #11 37 37 37 5 0.139 0.000 0.015 C1 C2 H2 C3 #7 37 37 5 37 -0.145 0.000 0.015 C3 C2 H2 C1 #5 37 37 5 37 0.145 0.000 0.015 C2 C3 C4 H3 #12 37 37 37 5 0.153 0.000 0.015 C2 C3 H3 C4 #8 37 37 5 37 -0.151 0.000 0.015 C4 C3 H3 C2 #6 37 37 5 37 0.151 0.000 0.015 C3 C4 C5 H4 #13 37 37 37 5 0.136 0.000 0.015 C3 C4 H4 C5 #9 37 37 5 37 -0.134 0.000 0.015 C5 C4 H4 C3 #7 37 37 5 37 0.134 0.000 0.015 C4 C5 C6 H5 #14 37 37 37 5 0.149 0.000 0.015 C4 C5 H5 C6 #10 37 37 5 37 -0.154 0.000 0.015 C6 C5 H5 C4 #8 37 37 5 37 0.154 0.000 0.015 O2 C6 C1 C5 #9 6 37 37 37 -0.135 0.000 0.048 O2 C6 C5 C1 #5 6 37 37 37 0.154 0.000 0.048 C1 C6 C5 O2 #4 37 37 37 6 -0.147 0.000 0.048 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0002 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 P1 #2 O1 #3 C1 12 26 6 37 0 101.187 0.269 0.000 0.000 0.346 CL1 P1 #2 O2 #4 C6 12 26 6 37 0 -101.189 0.269 0.000 0.000 0.346 P1 O1 #3 C1 #5 C2 26 6 37 37 0 179.459 0.000 0.000 3.200 0.000 P1 O1 #3 C1 #5 C6 26 6 37 37 0 -0.711 0.000 0.000 3.200 0.000 P1 O2 #4 C6 #10 C1 26 6 37 37 0 0.711 0.000 0.000 3.200 0.000 P1 O2 #4 C6 #10 C5 26 6 37 37 0 -179.456 0.000 0.000 3.200 0.000 O1 P1 #2 O2 #4 C6 6 26 6 37 0 -0.977 0.346 0.000 0.000 0.346 O1 C1 #5 C2 #6 C3 6 37 37 37 0 179.875 0.000 0.000 7.000 0.000 O1 C1 #5 C2 #6 H2 6 37 37 5 0 0.038 0.000 0.000 7.000 0.000 O1 C1 #5 C6 #10 O2 6 37 37 6 0 0.000 0.000 0.000 7.000 0.000 O1 C1 #5 C6 #10 C5 6 37 37 37 0 -179.841 0.000 0.000 7.000 0.000 O2 P1 #2 O1 #3 C1 6 26 6 37 0 0.977 0.346 0.000 0.000 0.346 O2 C6 #10 C1 #5 C2 6 37 37 37 0 179.838 0.000 0.000 7.000 0.000 O2 C6 #10 C5 #9 C4 6 37 37 37 0 -179.869 0.000 0.000 7.000 0.000 O2 C6 #10 C5 #9 H5 6 37 37 5 0 -0.043 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 C4 37 37 37 37 0 -0.063 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 H3 37 37 37 5 0 -179.887 0.000 0.000 7.000 0.000 C1 C6 #10 C5 #9 C4 37 37 37 37 0 -0.050 0.000 0.000 7.000 0.000 C1 C6 #10 C5 #9 H5 37 37 37 5 0 179.776 0.000 0.000 7.000 0.000 C2 C1 #5 C6 #10 C5 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 0.010 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H4 37 37 37 5 0 -179.834 0.000 0.000 7.000 0.000 C3 C2 #6 C1 #5 C6 37 37 37 37 0 0.060 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 0.046 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 H5 37 37 37 5 0 -179.780 0.000 0.000 7.000 0.000 C4 C3 #7 C2 #6 H2 37 37 37 5 0 179.774 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 H3 37 37 37 5 0 179.835 0.000 0.000 7.000 0.000 C6 C1 #5 C2 #6 H2 37 37 37 5 0 -179.777 0.000 0.000 7.000 0.000 C6 C5 #9 C4 #8 H4 37 37 37 5 0 179.890 0.000 0.000 7.000 0.000 H2 C2 #6 C3 #7 H3 5 37 37 5 0 -0.050 0.000 0.000 7.000 0.000 H3 C3 #7 C4 #8 H4 5 37 37 5 0 -0.009 0.000 0.000 7.000 0.000 H4 C4 #8 C5 #9 H5 5 37 37 5 0 0.064 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.2312 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 12.816 12.212 24.279 -12.066 0.604 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #5 CL1 #1 3.602 0.088 0.766 -0.678 -1.188 4.142 0.136 C2 #6 CL1 #1 4.762 -0.087 0.022 -0.109 2.186 4.142 0.136 C2 #6 P1 #2 3.816 0.096 0.745 -0.648 -3.993 4.403 0.128 C2 #6 O2 #4 3.588 -0.030 0.200 -0.229 1.884 3.936 0.063 C3 #7 P1 #2 4.796 -0.104 0.042 -0.146 -4.247 4.403 0.128 C3 #7 O1 #3 3.674 -0.047 0.149 -0.196 1.841 3.936 0.063 C3 #7 O2 #4 4.113 -0.058 0.035 -0.094 2.195 3.936 0.063 C4 #8 P1 #2 4.796 -0.104 0.042 -0.146 -4.247 4.403 0.128 C4 #8 O1 #3 4.113 -0.058 0.035 -0.094 2.195 3.936 0.063 C4 #8 O2 #4 3.674 -0.047 0.149 -0.196 1.841 3.936 0.063 C4 #8 C1 #5 2.755 4.538 6.564 -2.027 -1.099 4.193 0.068 C5 #9 CL1 #1 4.762 -0.087 0.022 -0.109 2.186 4.142 0.136 C5 #9 P1 #2 3.816 0.096 0.745 -0.648 -3.993 4.403 0.128 C5 #9 O1 #3 3.588 -0.030 0.200 -0.229 1.884 3.936 0.063 C5 #9 C2 #6 2.838 3.410 5.092 -1.682 1.941 4.193 0.068 C6 #10 CL1 #1 3.602 0.088 0.766 -0.678 -1.188 4.142 0.136 C6 #10 C3 #7 2.755 4.538 6.565 -2.027 -1.099 4.193 0.068 H2 #11 P1 #2 4.329 -0.035 0.019 -0.054 4.700 4.087 0.039 H2 #11 O1 #3 2.747 0.113 0.357 -0.244 -2.451 3.325 0.035 H2 #11 C4 #8 3.428 -0.008 0.087 -0.095 -1.611 3.793 0.025 H2 #11 C5 #9 3.922 -0.024 0.016 -0.040 -1.881 3.793 0.025 H2 #11 C6 #10 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025 H3 #12 C1 #5 3.366 0.001 0.108 -0.107 0.902 3.793 0.025 H3 #12 C5 #9 3.419 -0.007 0.090 -0.097 -1.616 3.793 0.025 H3 #12 C6 #10 3.843 -0.024 0.021 -0.045 1.056 3.793 0.025 H3 #12 H2 #11 2.500 0.044 0.176 -0.132 2.197 2.970 0.022 H4 #13 C1 #5 3.843 -0.024 0.021 -0.045 1.056 3.793 0.025 H4 #13 C2 #6 3.419 -0.007 0.090 -0.097 -1.616 3.793 0.025 H4 #13 C6 #10 3.366 0.001 0.108 -0.107 0.902 3.793 0.025 H4 #13 H3 #12 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H5 #14 P1 #2 4.329 -0.035 0.019 -0.054 4.700 4.087 0.039 H5 #14 O2 #4 2.747 0.113 0.357 -0.244 -2.451 3.325 0.035 H5 #14 C1 #5 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025 H5 #14 C2 #6 3.921 -0.024 0.016 -0.040 -1.881 3.793 0.025 H5 #14 C3 #7 3.428 -0.008 0.087 -0.095 -1.611 3.793 0.025 H5 #14 H4 #13 2.500 0.044 0.176 -0.132 2.197 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: STRONTIUM SQUARATE TRIHYDRATE (TYPE I) 981051412 New Structure Name/Conformational Index: FAGVEO RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CR O2 #2 O=CR O3 #3 O=CR O4 #4 O=CR C1 #5 C=OR C2 #6 C=OR C3 #7 C=OR C4 #8 C=OR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 O3 #3 7 O4 #4 7 C1 #5 3 C2 #6 3 C3 #7 3 C4 #8 3 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 O3 #3 -0.570 O4 #4 -0.570 C1 #5 0.570 C2 #6 0.570 C3 #7 0.570 C4 #8 0.570 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 90.19710 Bond Stretching 4.76524 Angle Bending 45.54475 Out-of-Plane Bending 0.00000 Stretch-Bend -10.96117 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -0.26800 Total Torsion -0.26800 Nonbonded vdW Repulsion 2.25390 vdW Attraction -2.37729 Net vdW -0.12339 Electrostatic 51.23967 RMS gradient = 1.93E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #5 7 3 0 1.189 1.222 -0.033 1.093 12.950 O2 #2 C2 #6 7 3 0 1.189 1.222 -0.033 1.093 12.950 O3 #3 C3 #7 7 3 0 1.189 1.222 -0.033 1.093 12.950 O4 #4 C4 #8 7 3 0 1.189 1.222 -0.033 1.093 12.950 C1 #5 C2 #6 3 3 1 1.507 1.489 0.018 0.098 4.418 C1 #5 C4 #8 3 3 1 1.507 1.489 0.018 0.098 4.418 C2 #6 C3 #7 3 3 1 1.507 1.489 0.018 0.099 4.418 C3 #7 C4 #8 3 3 1 1.507 1.489 0.018 0.098 4.418 TOTAL BOND STRAIN ENERGY = 4.7652 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #5 C2 7 3 3 1 134.998 117.024 17.974 5.692 0.919 O1 C1 #5 C4 7 3 3 1 135.002 117.024 17.978 5.694 0.919 C2 C1 #5 C4 3 3 3 8 90.001 89.965 0.036 0.000 1.280 O2 C2 #6 C1 7 3 3 1 135.006 117.024 17.982 5.697 0.919 O2 C2 #6 C3 7 3 3 1 134.994 117.024 17.970 5.690 0.919 C1 C2 #6 C3 3 3 3 8 89.999 89.965 0.034 0.000 1.280 O3 C3 #7 C2 7 3 3 1 135.001 117.024 17.977 5.694 0.919 O3 C3 #7 C4 7 3 3 1 135.001 117.024 17.977 5.694 0.919 C2 C3 #7 C4 3 3 3 8 89.997 89.965 0.032 0.000 1.280 O4 C4 #8 C1 7 3 3 1 135.000 117.024 17.976 5.693 0.919 O4 C4 #8 C3 7 3 3 1 134.996 117.024 17.972 5.691 0.919 C1 C4 #8 C3 3 3 3 8 90.003 89.965 0.038 0.000 1.280 TOTAL ANGLE STRAIN ENERGY = 45.5447 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #5 C2 7 3 3 1 134.998 17.974 -0.033 -1.295 0.866 C2 C1 #5 O1 3 3 7 1 134.998 17.974 0.018 -0.075 -0.093 O1 C1 #5 C4 7 3 3 1 135.002 17.978 -0.033 -1.296 0.866 C4 C1 #5 O1 3 3 7 1 135.002 17.978 0.018 -0.075 -0.093 C2 C1 #5 C4 3 3 3 11 90.001 0.036 0.018 0.000 0.300 C4 C1 #5 C2 3 3 3 11 90.001 0.036 0.018 0.000 0.300 O2 C2 #6 C1 7 3 3 1 135.006 17.982 -0.033 -1.296 0.866 C1 C2 #6 O2 3 3 7 1 135.006 17.982 0.018 -0.075 -0.093 O2 C2 #6 C3 7 3 3 1 134.994 17.970 -0.033 -1.295 0.866 C3 C2 #6 O2 3 3 7 1 134.994 17.970 0.018 -0.075 -0.093 C1 C2 #6 C3 3 3 3 11 89.999 0.034 0.018 0.000 0.300 C3 C2 #6 C1 3 3 3 11 89.999 0.034 0.018 0.000 0.300 O3 C3 #7 C2 7 3 3 1 135.001 17.977 -0.033 -1.296 0.866 C2 C3 #7 O3 3 3 7 1 135.001 17.977 0.018 -0.075 -0.093 O3 C3 #7 C4 7 3 3 1 135.001 17.977 -0.033 -1.296 0.866 C4 C3 #7 O3 3 3 7 1 135.001 17.977 0.018 -0.075 -0.093 C2 C3 #7 C4 3 3 3 11 89.997 0.032 0.018 0.000 0.300 C4 C3 #7 C2 3 3 3 11 89.997 0.032 0.018 0.000 0.300 O4 C4 #8 C1 7 3 3 1 135.000 17.976 -0.033 -1.295 0.866 C1 C4 #8 O4 3 3 7 1 135.000 17.976 0.018 -0.075 -0.093 O4 C4 #8 C3 7 3 3 1 134.996 17.972 -0.033 -1.295 0.866 C3 C4 #8 O4 3 3 7 1 134.996 17.972 0.018 -0.075 -0.093 C1 C4 #8 C3 3 3 3 11 90.003 0.038 0.018 0.001 0.300 C3 C4 #8 C1 3 3 3 11 90.003 0.038 0.018 0.001 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -10.9612 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 C4 #8 7 3 3 3 0.000 0.000 0.130 O1 C1 C4 C2 #6 7 3 3 3 0.000 0.000 0.130 C2 C1 C4 O1 #1 3 3 3 7 0.000 0.000 0.130 O2 C2 C1 C3 #7 7 3 3 3 0.000 0.000 0.130 O2 C2 C3 C1 #5 7 3 3 3 0.000 0.000 0.130 C1 C2 C3 O2 #2 3 3 3 7 0.000 0.000 0.130 O3 C3 C2 C4 #8 7 3 3 3 0.000 0.000 0.130 O3 C3 C4 C2 #6 7 3 3 3 0.000 0.000 0.130 C2 C3 C4 O3 #3 3 3 3 7 0.000 0.000 0.130 O4 C4 C1 C3 #7 7 3 3 3 0.000 0.000 0.130 O4 C4 C3 C1 #5 7 3 3 3 0.000 0.000 0.130 C1 C4 C3 O4 #4 3 3 3 7 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #5 C2 #6 O2 7 3 3 7 1 0.002 -0.067 -0.260 1.084 0.193 O1 C1 #5 C2 #6 C3 7 3 3 3 1 -179.997 0.000 0.000 0.600 0.000 O1 C1 #5 C4 #8 O4 7 3 3 7 1 0.002 -0.067 -0.260 1.084 0.193 O1 C1 #5 C4 #8 C3 7 3 3 3 1 179.997 0.000 0.000 0.600 0.000 O2 C2 #6 C1 #5 C4 7 3 3 3 1 -179.999 0.000 0.000 0.600 0.000 O2 C2 #6 C3 #7 O3 7 3 3 7 1 0.003 -0.067 -0.260 1.084 0.193 O2 C2 #6 C3 #7 C4 7 3 3 3 1 179.999 0.000 0.000 0.600 0.000 O3 C3 #7 C2 #6 C1 7 3 3 3 1 -179.997 0.000 0.000 0.600 0.000 O3 C3 #7 C4 #8 O4 7 3 3 7 1 -0.008 -0.067 -0.260 1.084 0.193 O3 C3 #7 C4 #8 C1 7 3 3 3 1 179.997 0.000 0.000 0.600 0.000 O4 C4 #8 C1 #5 C2 7 3 3 3 1 -179.996 0.000 0.000 0.600 0.000 O4 C4 #8 C3 #7 C2 7 3 3 3 1 179.996 0.000 0.000 0.600 0.000 C1 C2 #6 C3 #7 C4 3 3 3 3 4 -0.001 0.000 0.000 1.800 0.000 C1 C4 #8 C3 #7 C2 3 3 3 3 4 0.001 0.000 0.000 1.800 0.000 C2 C1 #5 C4 #8 C3 3 3 3 3 4 -0.001 0.000 0.000 1.800 0.000 C3 C2 #6 C1 #5 C4 3 3 3 3 4 0.001 0.000 0.000 1.800 0.000 TOTAL TORSION STRAIN ENERGY = -0.2680 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 51.116 -0.123 2.254 -2.377 51.240 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.188 -0.038 0.239 -0.277 24.988 3.493 0.076 O3 #3 O2 #2 3.188 -0.038 0.239 -0.277 24.988 3.493 0.076 O4 #4 O1 #1 3.188 -0.038 0.239 -0.277 24.988 3.493 0.076 O4 #4 O3 #3 3.188 -0.038 0.239 -0.277 24.989 3.493 0.076 C1 #5 O3 #3 3.320 0.020 0.323 -0.304 -24.012 3.776 0.066 C2 #6 O4 #4 3.320 0.020 0.323 -0.304 -24.012 3.776 0.066 C3 #7 O1 #1 3.320 0.020 0.323 -0.304 -24.012 3.776 0.066 C4 #8 O2 #2 3.320 0.020 0.323 -0.304 -24.012 3.776 0.066 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BARIUM 3,6-DIBROMO-2,5-DIHYDROXY-P-BENZOQUINONE TRIHYDRATE 981051412 New Structure Name/Conformational Index: FAGZOC RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR O1 #2 OM2 O2 #3 O=CR C1 #4 C=C C2 #5 C=OR C3 #6 C=C C2M #7 C=OR C1M #8 C=C O2M #9 O=CR C3M #10 C=C O1M #11 OM2 BR1M #12 BR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 O1 #2 35 O2 #3 7 C1 #4 2 C2 #5 3 C3 #6 2 C2M #7 3 C1M #8 2 O2M #9 7 C3M #10 2 O1M #11 35 BR1M #12 13 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 O1 #2 -1.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C2M #7 0.000 C1M #8 0.000 O2M #9 0.000 C3M #10 0.000 O1M #11 -1.000 BR1M #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.110 O1 #2 -0.850 O2 #3 -0.570 C1 #4 -0.136 C2 #5 0.541 C3 #6 0.124 C2M #7 0.541 C1M #8 -0.136 O2M #9 -0.570 C3M #10 0.124 O1M #11 -0.850 BR1M #12 -0.110 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 214.30852 Bond Stretching 5.36837 Angle Bending 6.31302 Out-of-Plane Bending 0.04211 Stretch-Bend -0.19351 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 8.95726 Total Torsion 8.95726 Nonbonded vdW Repulsion 38.24001 vdW Attraction -19.12934 Net vdW 19.11067 Electrostatic 174.71061 RMS gradient = 4.08E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C3 #6 13 2 0 1.898 1.854 0.044 0.431 3.413 O1 #2 C1 #4 35 2 0 1.273 1.250 0.023 0.378 10.343 O2 #3 C2 #5 7 3 0 1.236 1.222 0.014 0.174 12.950 C1 #4 C3 #6 2 2 0 1.353 1.333 0.020 0.269 9.505 C1 #4 C2M #7 2 3 1 1.528 1.468 0.060 1.059 4.565 C2 #5 C3 #6 3 2 1 1.503 1.468 0.035 0.373 4.565 C2 #5 C1M #8 3 2 1 1.528 1.468 0.060 1.055 4.565 C2M #7 O2M #9 3 7 0 1.236 1.222 0.014 0.174 12.950 C2M #7 C3M #10 3 2 1 1.503 1.468 0.035 0.372 4.565 C1M #8 C3M #10 2 2 0 1.353 1.333 0.020 0.271 9.505 C1M #8 O1M #11 2 35 0 1.273 1.250 0.023 0.381 10.343 C3M #10 BR1M #12 2 13 0 1.898 1.854 0.044 0.431 3.413 TOTAL BOND STRAIN ENERGY = 5.3684 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #4 C3 35 2 2 0 131.072 137.103 -6.031 0.757 0.911 O1 C1 #4 C2M 35 2 3 1 116.795 118.767 -1.972 0.099 1.141 C3 C1 #4 C2M 2 2 3 1 112.111 111.297 0.814 0.008 0.545 O2 C2 #5 C3 7 3 2 1 120.162 122.623 -2.461 0.126 0.936 O2 C2 #5 C1M 7 3 2 1 122.771 122.623 0.148 0.000 0.936 C3 C2 #5 C1M 2 3 2 2 117.049 112.562 4.487 0.417 0.976 BR1 C3 #6 C1 13 2 2 0 121.783 122.717 -0.934 0.017 0.867 BR1 C3 #6 C2 13 2 3 1 114.626 116.643 -2.017 0.086 0.946 C1 C3 #6 C2 2 2 3 1 123.574 111.297 12.277 1.647 0.545 C1 C2M #7 O2M 2 3 7 1 122.769 122.623 0.146 0.000 0.936 C1 C2M #7 C3M 2 3 2 2 117.048 112.562 4.486 0.417 0.976 O2M C2M #7 C3M 7 3 2 1 120.165 122.623 -2.458 0.126 0.936 C2 C1M #8 C3M 3 2 2 1 112.113 111.297 0.816 0.008 0.545 C2 C1M #8 O1M 3 2 35 1 116.797 118.767 -1.970 0.098 1.141 C3M C1M #8 O1M 2 2 35 0 131.067 137.103 -6.036 0.758 0.911 C2M C3M #10 C1M 3 2 2 1 123.572 111.297 12.275 1.646 0.545 C2M C3M #10 BR1M 3 2 13 1 114.625 116.643 -2.018 0.086 0.946 C1M C3M #10 BR1M 2 2 13 0 121.786 122.717 -0.931 0.017 0.867 TOTAL ANGLE STRAIN ENERGY = 6.3130 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #4 C3 35 2 2 0 131.072 -6.031 0.023 -0.105 0.300 C3 C1 #4 O1 2 2 35 0 131.072 -6.031 0.020 -0.092 0.300 O1 C1 #4 C2M 35 2 3 1 116.795 -1.972 0.023 -0.034 0.300 C2M C1 #4 O1 3 2 35 1 116.795 -1.972 0.060 -0.090 0.300 C3 C1 #4 C2M 2 2 3 2 112.111 0.814 0.020 0.006 0.155 C2M C1 #4 C3 3 2 2 2 112.111 0.814 0.060 0.014 0.112 O2 C2 #5 C3 7 3 2 1 120.162 -2.461 0.014 -0.068 0.794 C3 C2 #5 O2 2 3 7 1 120.162 -2.461 0.035 -0.046 0.214 O2 C2 #5 C1M 7 3 2 1 122.771 0.148 0.014 0.004 0.794 C1M C2 #5 O2 2 3 7 1 122.771 0.148 0.060 0.005 0.214 C3 C2 #5 C1M 2 3 2 3 117.049 4.487 0.035 0.118 0.300 C1M C2 #5 C3 2 3 2 3 117.049 4.487 0.060 0.203 0.300 BR1 C3 #6 C1 13 2 2 0 121.783 -0.934 0.044 -0.051 0.500 C1 C3 #6 BR1 2 2 13 0 121.783 -0.934 0.020 -0.014 0.300 BR1 C3 #6 C2 13 2 3 1 114.626 -2.017 0.044 -0.111 0.500 C2 C3 #6 BR1 3 2 13 1 114.626 -2.017 0.035 -0.053 0.300 C1 C3 #6 C2 2 2 3 2 123.574 12.277 0.020 0.097 0.155 C2 C3 #6 C1 3 2 2 2 123.574 12.277 0.035 0.120 0.112 C1 C2M #7 O2M 2 3 7 1 122.769 0.146 0.060 0.005 0.214 O2M C2M #7 C1 7 3 2 1 122.769 0.146 0.014 0.004 0.794 C1 C2M #7 C3M 2 3 2 3 117.048 4.486 0.060 0.204 0.300 C3M C2M #7 C1 2 3 2 3 117.048 4.486 0.035 0.118 0.300 O2M C2M #7 C3M 7 3 2 1 120.165 -2.458 0.014 -0.068 0.794 C3M C2M #7 O2M 2 3 7 1 120.165 -2.458 0.035 -0.046 0.214 C2 C1M #8 C3M 3 2 2 2 112.113 0.816 0.060 0.014 0.112 C3M C1M #8 C2 2 2 3 2 112.113 0.816 0.020 0.006 0.155 C2 C1M #8 O1M 3 2 35 1 116.797 -1.970 0.060 -0.089 0.300 O1M C1M #8 C2 35 2 3 1 116.797 -1.970 0.023 -0.034 0.300 C3M C1M #8 O1M 2 2 35 0 131.067 -6.036 0.020 -0.092 0.300 O1M C1M #8 C3M 35 2 2 0 131.067 -6.036 0.023 -0.105 0.300 C2M C3M #10 C1M 3 2 2 2 123.572 12.275 0.035 0.120 0.112 C1M C3M #10 C2M 2 2 3 2 123.572 12.275 0.020 0.097 0.155 C2M C3M #10 BR1M 3 2 13 1 114.625 -2.018 0.035 -0.053 0.300 BR1M C3M #10 C2M 13 2 3 1 114.625 -2.018 0.044 -0.111 0.500 C1M C3M #10 BR1M 2 2 13 0 121.786 -0.931 0.020 -0.014 0.300 BR1M C3M #10 C1M 13 2 2 0 121.786 -0.931 0.044 -0.051 0.500 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1935 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C3 C2M #7 35 2 2 3 -1.703 0.001 0.020 O1 C1 C2M C3 #6 35 2 3 2 1.439 0.001 0.020 C3 C1 C2M O1 #2 2 2 3 35 -1.386 0.001 0.020 O2 C2 C3 C1M #8 7 3 2 2 -1.361 0.005 0.130 O2 C2 C1M C3 #6 7 3 2 2 1.399 0.006 0.130 C3 C2 C1M O2 #3 2 3 2 7 -1.321 0.005 0.130 BR1 C3 C1 C2 #5 13 2 2 3 1.308 0.001 0.020 BR1 C3 C2 C1 #4 13 2 3 2 -1.223 0.001 0.020 C1 C3 C2 BR1 #1 2 2 3 13 1.334 0.001 0.020 C1 C2M O2M C3M #10 2 3 7 2 -1.401 0.006 0.130 C1 C2M C3M O2M #9 2 3 2 7 1.323 0.005 0.130 O2M C2M C3M C1 #4 7 3 2 2 -1.363 0.005 0.130 C2 C1M C3M O1M #11 3 2 2 35 1.387 0.001 0.020 C2 C1M O1M C3M #10 3 2 35 2 -1.440 0.001 0.020 C3M C1M O1M C2 #5 2 2 35 3 1.705 0.001 0.020 C2M C3M C1M BR1M #12 3 2 2 13 -1.329 0.001 0.020 C2M C3M BR1M C1M #8 3 2 13 2 1.218 0.001 0.020 C1M C3M BR1M C2M #7 2 2 13 3 -1.302 0.001 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0421 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C3 #6 C1 #4 O1 13 2 2 35 0 0.636 0.001 0.000 12.000 0.000 BR1 C3 #6 C1 #4 C2M 13 2 2 3 0 -177.525 0.022 0.000 12.000 0.000 BR1 C3 #6 C2 #5 O2 13 2 3 7 1 27.564 0.535 0.000 2.500 0.000 BR1 C3 #6 C2 #5 C1M 13 2 3 2 1 -150.908 0.591 0.000 2.500 0.000 O1 C1 #4 C3 #6 C2 35 2 2 3 0 179.066 0.003 0.000 12.000 0.000 O1 C1 #4 C2M #7 O2M 35 2 3 7 1 -26.975 0.514 0.000 2.500 0.000 O1 C1 #4 C2M #7 C3M 35 2 3 2 1 151.452 0.571 0.000 2.500 0.000 O2 C2 #5 C3 #6 C1 7 3 2 2 1 -150.968 0.489 0.362 1.978 0.000 O2 C2 #5 C1M #8 C3M 7 3 2 2 1 151.469 0.473 0.362 1.978 0.000 O2 C2 #5 C1M #8 O1M 7 3 2 35 1 -26.977 0.514 0.000 2.500 0.000 C1 C3 #6 C2 #5 C1M 2 2 3 2 1 30.560 0.646 0.000 2.500 0.000 C1 C2M #7 C3M #10 C1M 2 3 2 2 1 30.558 0.646 0.000 2.500 0.000 C1 C2M #7 C3M #10 BR1M 2 3 2 13 1 -150.903 0.591 0.000 2.500 0.000 C2 C3 #6 C1 #4 C2M 3 2 2 3 0 0.905 0.003 0.000 12.000 0.000 C2 C1M #8 C3M #10 C2M 3 2 2 3 0 0.905 0.003 0.000 12.000 0.000 C2 C1M #8 C3M #10 BR1M 3 2 2 13 0 -177.531 0.022 0.000 12.000 0.000 C3 C1 #4 C2M #7 O2M 2 2 3 7 1 151.472 0.473 0.362 1.978 0.000 C3 C1 #4 C2M #7 C3M 2 2 3 2 1 -30.101 0.629 0.000 2.500 0.000 C3 C2 #5 C1M #8 C3M 2 3 2 2 1 -30.102 0.629 0.000 2.500 0.000 C3 C2 #5 C1M #8 O1M 2 3 2 35 1 151.452 0.571 0.000 2.500 0.000 C2M C3M #10 C1M #8 O1M 3 2 2 35 0 179.065 0.003 0.000 12.000 0.000 C1M C3M #10 C2M #7 O2M 2 2 3 7 1 -150.972 0.488 0.362 1.978 0.000 O2M C2M #7 C3M #10 BR1M 7 3 2 13 1 27.567 0.535 0.000 2.500 0.000 O1M C1M #8 C3M #10 BR1M 35 2 2 13 0 0.629 0.001 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.9573 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 193.821 19.111 38.240 -19.129 174.711 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 BR1 #1 3.255 2.504 4.648 -2.144 7.045 4.318 0.172 O2 #3 BR1 #1 3.057 1.748 3.362 -1.614 5.026 4.013 0.138 C1 #4 O2 #3 3.573 -0.030 0.191 -0.221 5.313 3.916 0.061 C2 #5 O1 #2 3.744 -0.018 0.260 -0.278 -30.198 4.159 0.070 C2M #7 BR1 #1 4.212 -0.156 0.140 -0.297 -3.478 4.175 0.157 C2M #7 O2 #3 3.916 -0.062 0.041 -0.103 -25.827 3.776 0.066 C2M #7 C2 #5 2.765 2.632 4.066 -1.434 25.918 3.984 0.068 C1M #8 BR1 #1 4.226 -0.162 0.182 -0.343 0.869 4.265 0.162 C1M #8 O1 #2 4.269 -0.072 0.068 -0.139 8.862 4.251 0.072 C1M #8 C1 #4 3.027 1.697 2.813 -1.116 1.488 4.193 0.068 O2M #9 O1 #2 2.819 2.022 3.209 -1.187 42.063 3.994 0.062 O2M #9 C2 #5 3.916 -0.062 0.041 -0.103 -25.827 3.776 0.066 O2M #9 C3 #6 3.502 -0.008 0.244 -0.252 -4.971 3.916 0.061 O2M #9 C1M #8 3.573 -0.030 0.191 -0.221 5.313 3.916 0.061 C3M #10 BR1 #1 4.668 -0.129 0.050 -0.179 -0.963 4.265 0.162 C3M #10 O1 #2 3.676 0.060 0.429 -0.369 -7.068 4.251 0.072 C3M #10 O2 #3 3.502 -0.008 0.244 -0.252 -4.971 3.916 0.061 C3M #10 C3 #6 2.804 3.832 5.645 -1.813 1.350 4.193 0.068 O1M #11 BR1 #1 5.077 -0.098 0.021 -0.119 6.056 4.318 0.172 O1M #11 O2 #3 2.819 2.022 3.209 -1.187 42.063 3.994 0.062 O1M #11 C1 #4 4.269 -0.072 0.068 -0.139 8.862 4.251 0.072 O1M #11 C3 #6 3.676 0.060 0.429 -0.369 -7.067 4.251 0.072 O1M #11 C2M #7 3.744 -0.018 0.260 -0.278 -30.198 4.159 0.070 BR1M #12 O1 #2 5.077 -0.098 0.021 -0.119 6.056 4.318 0.172 BR1M #12 C1 #4 4.227 -0.162 0.181 -0.343 0.869 4.265 0.162 BR1M #12 C2 #5 4.212 -0.156 0.140 -0.297 -3.479 4.175 0.157 BR1M #12 C3 #6 4.668 -0.129 0.050 -0.179 -0.963 4.265 0.162 BR1M #12 O2M #9 3.057 1.748 3.362 -1.614 5.026 4.013 0.138 BR1M #12 O1M #11 3.256 2.503 4.647 -2.144 7.045 4.318 0.172 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,3-BENZO-9,1,11-THIADIAZATRICYCLO(5.2.2.0-4,10-)UNDEC-5-EN 981051412 New Structure Name/Conformational Index: FAHPUZ RING 1 HAS 4 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 16 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 2 PI electrons SUBRING 3 has 6 PI electrons PI PAIR ON SP2-N 16 SUBRING 4 has 4 PI electrons SUBRING 3 IS AROMATIC EXOCYCLIC MULT BOND 5 6 EXOCYCLIC MULT BOND 10 9 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NSO2 C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CR C8 #12 CR C9 #13 C=C C10 #14 C=C C11 #15 CR N2 #16 NR C12 #17 CR H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H121 #27 HC H122 #28 HC H13 #29 HNR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 43 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 1 C8 #12 1 C9 #13 2 C10 #14 2 C11 #15 1 N2 #16 8 C12 #17 1 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H121 #27 5 H122 #28 5 H13 #29 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 N2 #16 0.000 C12 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H121 #27 0.000 H122 #28 0.000 H13 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.333 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.693 C1 #5 0.199 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.143 C7 #11 0.282 C8 #12 0.626 C9 #13 -0.288 C10 #14 -0.288 C11 #15 0.408 N2 #16 -0.900 C12 #17 0.105 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H7 #22 0.000 H8 #23 0.000 H9 #24 0.150 H10 #25 0.150 H11 #26 0.000 H121 #27 0.000 H122 #28 0.000 H13 #29 0.360 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -47.69080 Bond Stretching 3.88410 Angle Bending 12.70317 Out-of-Plane Bending 0.06948 Stretch-Bend -1.15508 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 6.06234 Total Torsion 6.06234 Nonbonded vdW Repulsion 72.68204 vdW Attraction -40.33686 Net vdW 32.34518 Electrostatic -101.60001 RMS gradient = 3.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.448 1.450 -0.002 0.004 10.748 S1 #1 O2 #3 18 32 0 1.453 1.450 0.003 0.006 10.748 S1 #1 N1 #4 18 43 0 1.680 1.710 -0.030 0.224 3.301 S1 #1 C12 #17 18 1 0 1.779 1.772 0.007 0.011 3.258 N1 #4 C1 #5 43 37 0 1.428 1.428 0.000 0.000 4.764 N1 #4 C8 #12 43 1 0 1.489 1.472 0.017 0.078 3.971 C1 #5 C2 #6 37 37 0 1.383 1.374 0.009 0.034 5.573 C1 #5 C6 #10 37 37 0 1.395 1.374 0.021 0.164 5.573 C2 #6 C3 #7 37 37 0 1.397 1.374 0.023 0.207 5.573 C2 #6 H2 #18 37 5 0 1.085 1.084 0.001 0.001 5.306 C3 #7 C4 #8 37 37 0 1.403 1.374 0.029 0.321 5.573 C3 #7 H3 #19 37 5 0 1.088 1.084 0.004 0.005 5.306 C4 #8 C5 #9 37 37 0 1.396 1.374 0.022 0.192 5.573 C4 #8 H4 #20 37 5 0 1.088 1.084 0.004 0.006 5.306 C5 #9 C6 #10 37 37 0 1.388 1.374 0.014 0.079 5.573 C5 #9 H5 #21 37 5 0 1.086 1.084 0.002 0.001 5.306 C6 #10 C7 #11 37 1 0 1.503 1.486 0.017 0.097 4.957 C7 #11 C8 #12 1 1 0 1.581 1.508 0.073 1.412 4.258 C7 #11 C9 #13 1 2 0 1.515 1.482 0.033 0.337 4.539 C7 #11 H7 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #12 N2 #16 1 8 0 1.459 1.451 0.008 0.025 5.084 C8 #12 H8 #23 1 5 0 1.098 1.093 0.005 0.010 4.766 C9 #13 C10 #14 2 2 0 1.344 1.333 0.011 0.077 9.505 C9 #13 H9 #24 2 5 0 1.086 1.083 0.003 0.003 5.170 C10 #14 C11 #15 2 1 0 1.513 1.482 0.031 0.295 4.539 C10 #14 H10 #25 2 5 0 1.087 1.083 0.004 0.006 5.170 C11 #15 N2 #16 1 8 0 1.467 1.451 0.016 0.090 5.084 C11 #15 C12 #17 1 1 0 1.532 1.508 0.024 0.175 4.258 C11 #15 H11 #26 1 5 0 1.097 1.093 0.004 0.006 4.766 N2 #16 H13 #29 8 23 0 1.024 1.019 0.005 0.013 6.490 C12 #17 H121 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #17 H122 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.8841 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 119.835 120.924 -1.089 0.041 1.569 O1 S1 #1 N1 32 18 43 0 111.026 108.548 2.478 0.208 1.569 O1 S1 #1 C12 32 18 1 0 108.853 107.066 1.787 0.100 1.446 O2 S1 #1 N1 32 18 43 0 107.277 108.548 -1.271 0.056 1.569 O2 S1 #1 C12 32 18 1 0 106.607 107.066 -0.459 0.007 1.446 N1 S1 #1 C12 43 18 1 0 101.644 98.014 3.630 0.408 1.449 S1 N1 #4 C1 18 43 37 0 119.948 112.132 7.816 1.500 1.185 S1 N1 #4 C8 18 43 1 0 116.340 115.011 1.329 0.043 1.116 C1 N1 #4 C8 37 43 1 0 107.360 112.511 -5.151 0.653 1.083 N1 C1 #5 C2 43 37 37 0 127.382 117.860 9.522 1.879 1.013 N1 C1 #5 C6 43 37 37 0 111.199 117.860 -6.661 1.031 1.013 C2 C1 #5 C6 37 37 37 0 121.208 119.977 1.231 0.022 0.669 C1 C2 #6 C3 37 37 37 0 118.325 119.977 -1.652 0.040 0.669 C1 C2 #6 H2 37 37 5 0 121.414 120.571 0.843 0.009 0.563 C3 C2 #6 H2 37 37 5 0 120.254 120.571 -0.317 0.001 0.563 C2 C3 #7 C4 37 37 37 0 120.611 119.977 0.634 0.006 0.669 C2 C3 #7 H3 37 37 5 0 119.600 120.571 -0.971 0.012 0.563 C4 C3 #7 H3 37 37 5 0 119.787 120.571 -0.784 0.008 0.563 C3 C4 #8 C5 37 37 37 0 120.573 119.977 0.596 0.005 0.669 C3 C4 #8 H4 37 37 5 0 119.567 120.571 -1.004 0.013 0.563 C5 C4 #8 H4 37 37 5 0 119.860 120.571 -0.711 0.006 0.563 C4 C5 #9 C6 37 37 37 0 118.349 119.977 -1.628 0.039 0.669 C4 C5 #9 H5 37 37 5 0 120.440 120.571 -0.131 0.000 0.563 C6 C5 #9 H5 37 37 5 0 121.210 120.571 0.639 0.005 0.563 C1 C6 #10 C5 37 37 37 0 120.917 119.977 0.940 0.013 0.669 C1 C6 #10 C7 37 37 1 0 110.879 120.419 -9.540 1.709 0.803 C5 C6 #10 C7 37 37 1 0 128.131 120.419 7.712 0.991 0.803 C6 C7 #11 C8 37 1 1 0 101.238 108.617 -7.379 0.949 0.756 C6 C7 #11 C9 37 1 2 0 110.711 111.446 -0.735 0.012 0.985 C6 C7 #11 H7 37 1 5 0 112.063 109.491 2.572 0.089 0.627 C8 C7 #11 C9 1 1 2 0 113.164 109.445 3.719 0.217 0.736 C8 C7 #11 H7 1 1 5 0 109.689 110.549 -0.860 0.010 0.636 C9 C7 #11 H7 2 1 5 0 109.775 110.292 -0.517 0.004 0.632 N1 C8 #12 C7 43 1 1 0 105.999 108.019 -2.020 0.103 1.135 N1 C8 #12 N2 43 1 8 0 114.141 113.596 0.545 0.007 1.137 N1 C8 #12 H8 43 1 5 0 106.887 109.083 -2.196 0.074 0.692 C7 C8 #12 N2 1 1 8 0 112.758 108.290 4.468 0.329 0.777 C7 C8 #12 H8 1 1 5 0 108.541 110.549 -2.008 0.057 0.636 N2 C8 #12 H8 8 1 5 0 108.245 110.297 -2.052 0.061 0.653 C7 C9 #13 C10 1 2 2 0 121.031 122.141 -1.110 0.018 0.672 C7 C9 #13 H9 1 2 5 0 118.415 120.108 -1.693 0.028 0.446 C10 C9 #13 H9 2 2 5 0 120.548 121.004 -0.456 0.002 0.535 C9 C10 #14 C11 2 2 1 0 121.926 122.141 -0.215 0.001 0.672 C9 C10 #14 H10 2 2 5 0 120.110 121.004 -0.894 0.009 0.535 C11 C10 #14 H10 1 2 5 0 117.960 120.108 -2.148 0.046 0.446 C10 C11 #15 N2 2 1 8 0 109.049 111.553 -2.504 0.124 0.884 C10 C11 #15 C12 2 1 1 0 110.485 109.445 1.040 0.017 0.736 C10 C11 #15 H11 2 1 5 0 106.226 110.292 -4.066 0.236 0.632 N2 C11 #15 C12 8 1 1 0 115.584 108.290 7.294 0.860 0.777 N2 C11 #15 H11 8 1 5 0 106.810 110.297 -3.487 0.178 0.653 C12 C11 #15 H11 1 1 5 0 108.216 110.549 -2.333 0.077 0.636 C8 N2 #16 C11 1 8 1 0 109.452 107.018 2.434 0.139 1.090 C8 N2 #16 H13 1 8 23 0 108.156 109.062 -0.906 0.014 0.763 C11 N2 #16 H13 1 8 23 0 110.381 109.062 1.319 0.029 0.763 S1 C12 #17 C11 18 1 1 0 111.338 109.315 2.023 0.097 1.093 S1 C12 #17 H121 18 1 5 0 107.184 106.855 0.329 0.002 0.663 S1 C12 #17 H122 18 1 5 0 105.926 106.855 -0.929 0.013 0.663 C11 C12 #17 H121 1 1 5 0 113.148 110.549 2.599 0.092 0.636 C11 C12 #17 H122 1 1 5 0 110.595 110.549 0.046 0.000 0.636 H121 C12 #17 H122 5 1 5 0 108.318 108.836 -0.518 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 12.7032 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 119.835 -1.089 -0.002 0.003 0.404 O2 S1 #1 O1 32 18 32 0 119.835 -1.089 0.003 -0.003 0.404 O1 S1 #1 N1 32 18 43 0 111.026 2.478 -0.002 -0.006 0.384 N1 S1 #1 O1 43 18 32 0 111.026 2.478 -0.030 -0.052 0.281 O1 S1 #1 C12 32 18 1 0 108.853 1.787 -0.002 -0.004 0.390 C12 S1 #1 O1 1 18 32 0 108.853 1.787 0.007 -0.003 -0.091 O2 S1 #1 N1 32 18 43 0 107.277 -1.271 0.003 -0.003 0.384 N1 S1 #1 O2 43 18 32 0 107.277 -1.271 -0.030 0.027 0.281 O2 S1 #1 C12 32 18 1 0 106.607 -0.459 0.003 -0.001 0.390 C12 S1 #1 O2 1 18 32 0 106.607 -0.459 0.007 0.001 -0.091 N1 S1 #1 C12 43 18 1 0 101.644 3.630 -0.030 -0.165 0.607 C12 S1 #1 N1 1 18 43 0 101.644 3.630 0.007 0.000 -0.008 S1 N1 #4 C1 18 43 37 0 119.948 7.816 -0.030 -0.293 0.500 C1 N1 #4 S1 37 43 18 0 119.948 7.816 0.000 -0.001 0.300 S1 N1 #4 C8 18 43 1 0 116.340 1.329 -0.030 -0.050 0.500 C8 N1 #4 S1 1 43 18 0 116.340 1.329 0.017 0.017 0.300 C1 N1 #4 C8 37 43 1 0 107.360 -5.151 0.000 0.000 0.300 C8 N1 #4 C1 1 43 37 0 107.360 -5.151 0.017 -0.065 0.300 N1 C1 #5 C2 43 37 37 0 127.382 9.522 0.000 -0.001 0.300 C2 C1 #5 N1 37 37 43 0 127.382 9.522 0.009 0.066 0.300 N1 C1 #5 C6 43 37 37 0 111.199 -6.661 0.000 0.001 0.300 C6 C1 #5 N1 37 37 43 0 111.199 -6.661 0.021 -0.104 0.300 C2 C1 #5 C6 37 37 37 0 121.208 1.231 0.009 -0.012 -0.411 C6 C1 #5 C2 37 37 37 0 121.208 1.231 0.021 -0.026 -0.411 C1 C2 #6 C3 37 37 37 0 118.325 -1.652 0.009 0.016 -0.411 C3 C2 #6 C1 37 37 37 0 118.325 -1.652 0.023 0.040 -0.411 C1 C2 #6 H2 37 37 5 0 121.414 0.843 0.009 0.005 0.250 H2 C2 #6 C1 5 37 37 0 121.414 0.843 0.001 0.001 0.279 C3 C2 #6 H2 37 37 5 0 120.254 -0.317 0.023 -0.005 0.250 H2 C2 #6 C3 5 37 37 0 120.254 -0.317 0.001 0.000 0.279 C2 C3 #7 C4 37 37 37 0 120.611 0.634 0.023 -0.015 -0.411 C4 C3 #7 C2 37 37 37 0 120.611 0.634 0.029 -0.019 -0.411 C2 C3 #7 H3 37 37 5 0 119.600 -0.971 0.023 -0.014 0.250 H3 C3 #7 C2 5 37 37 0 119.600 -0.971 0.004 -0.003 0.279 C4 C3 #7 H3 37 37 5 0 119.787 -0.784 0.029 -0.014 0.250 H3 C3 #7 C4 5 37 37 0 119.787 -0.784 0.004 -0.002 0.279 C3 C4 #8 C5 37 37 37 0 120.573 0.596 0.029 -0.018 -0.411 C5 C4 #8 C3 37 37 37 0 120.573 0.596 0.022 -0.014 -0.411 C3 C4 #8 H4 37 37 5 0 119.567 -1.004 0.029 -0.018 0.250 H4 C4 #8 C3 5 37 37 0 119.567 -1.004 0.004 -0.003 0.279 C5 C4 #8 H4 37 37 5 0 119.860 -0.711 0.022 -0.010 0.250 H4 C4 #8 C5 5 37 37 0 119.860 -0.711 0.004 -0.002 0.279 C4 C5 #9 C6 37 37 37 0 118.349 -1.628 0.022 0.038 -0.411 C6 C5 #9 C4 37 37 37 0 118.349 -1.628 0.014 0.024 -0.411 C4 C5 #9 H5 37 37 5 0 120.440 -0.131 0.022 -0.002 0.250 H5 C5 #9 C4 5 37 37 0 120.440 -0.131 0.002 0.000 0.279 C6 C5 #9 H5 37 37 5 0 121.210 0.639 0.014 0.006 0.250 H5 C5 #9 C6 5 37 37 0 121.210 0.639 0.002 0.001 0.279 C1 C6 #10 C5 37 37 37 0 120.917 0.940 0.021 -0.020 -0.411 C5 C6 #10 C1 37 37 37 0 120.917 0.940 0.014 -0.014 -0.411 C1 C6 #10 C7 37 37 1 0 110.879 -9.540 0.021 -0.154 0.311 C7 C6 #10 C1 1 37 37 0 110.879 -9.540 0.017 -0.195 0.485 C5 C6 #10 C7 37 37 1 0 128.131 7.712 0.014 0.086 0.311 C7 C6 #10 C5 1 37 37 0 128.131 7.712 0.017 0.157 0.485 C6 C7 #11 C8 37 1 1 0 101.238 -7.379 0.017 -0.081 0.260 C8 C7 #11 C6 1 1 37 0 101.238 -7.379 0.073 -0.205 0.152 C6 C7 #11 C9 37 1 2 0 110.711 -0.735 0.017 -0.009 0.300 C9 C7 #11 C6 2 1 37 0 110.711 -0.735 0.033 -0.018 0.300 C6 C7 #11 H7 37 1 5 0 112.063 2.572 0.017 0.031 0.287 H7 C7 #11 C6 5 1 37 0 112.063 2.572 0.003 0.001 0.074 C8 C7 #11 C9 1 1 2 0 113.164 3.719 0.073 0.093 0.136 C9 C7 #11 C8 2 1 1 0 113.164 3.719 0.033 0.061 0.197 C8 C7 #11 H7 1 1 5 0 109.689 -0.860 0.073 -0.036 0.227 H7 C7 #11 C8 5 1 1 0 109.689 -0.860 0.003 0.000 0.070 C9 C7 #11 H7 2 1 5 0 109.775 -0.517 0.033 -0.010 0.234 H7 C7 #11 C9 5 1 2 0 109.775 -0.517 0.003 0.000 0.088 N1 C8 #12 C7 43 1 1 0 105.999 -2.020 0.017 -0.026 0.300 C7 C8 #12 N1 1 1 43 0 105.999 -2.020 0.073 -0.111 0.300 N1 C8 #12 N2 43 1 8 0 114.141 0.545 0.017 0.007 0.300 N2 C8 #12 N1 8 1 43 0 114.141 0.545 0.008 0.003 0.300 N1 C8 #12 H8 43 1 5 0 106.887 -2.196 0.017 -0.028 0.300 H8 C8 #12 N1 5 1 43 0 106.887 -2.196 0.005 -0.003 0.100 C7 C8 #12 N2 1 1 8 0 112.758 4.468 0.073 0.111 0.136 N2 C8 #12 C7 8 1 1 0 112.758 4.468 0.008 0.026 0.282 C7 C8 #12 H8 1 1 5 0 108.541 -2.008 0.073 -0.084 0.227 H8 C8 #12 C7 5 1 1 0 108.541 -2.008 0.005 -0.002 0.070 N2 C8 #12 H8 8 1 5 0 108.245 -2.052 0.008 -0.015 0.358 H8 C8 #12 N2 5 1 8 0 108.245 -2.052 0.005 -0.001 0.027 C7 C9 #13 C10 1 2 2 0 121.031 -1.110 0.033 -0.019 0.203 C10 C9 #13 C7 2 2 1 0 121.031 -1.110 0.011 -0.006 0.207 C7 C9 #13 H9 1 2 5 0 118.415 -1.693 0.033 -0.030 0.215 H9 C9 #13 C7 5 2 1 0 118.415 -1.693 0.003 -0.002 0.128 C10 C9 #13 H9 2 2 5 0 120.548 -0.456 0.011 -0.003 0.207 H9 C9 #13 C10 5 2 2 0 120.548 -0.456 0.003 -0.001 0.157 C9 C10 #14 C11 2 2 1 0 121.926 -0.215 0.011 -0.001 0.207 C11 C10 #14 C9 1 2 2 0 121.926 -0.215 0.031 -0.003 0.203 C9 C10 #14 H10 2 2 5 0 120.110 -0.894 0.011 -0.005 0.207 H10 C10 #14 C9 5 2 2 0 120.110 -0.894 0.004 -0.001 0.157 C11 C10 #14 H10 1 2 5 0 117.960 -2.148 0.031 -0.036 0.215 H10 C10 #14 C11 5 2 1 0 117.960 -2.148 0.004 -0.003 0.128 C10 C11 #15 N2 2 1 8 0 109.049 -2.504 0.031 -0.042 0.214 N2 C11 #15 C10 8 1 2 0 109.049 -2.504 0.016 -0.036 0.363 C10 C11 #15 C12 2 1 1 0 110.485 1.040 0.031 0.016 0.197 C12 C11 #15 C10 1 1 2 0 110.485 1.040 0.024 0.009 0.136 C10 C11 #15 H11 2 1 5 0 106.226 -4.066 0.031 -0.074 0.234 H11 C11 #15 C10 5 1 2 0 106.226 -4.066 0.004 -0.004 0.088 N2 C11 #15 C12 8 1 1 0 115.584 7.294 0.016 0.082 0.282 C12 C11 #15 N2 1 1 8 0 115.584 7.294 0.024 0.061 0.136 N2 C11 #15 H11 8 1 5 0 106.810 -3.487 0.016 -0.050 0.358 H11 C11 #15 N2 5 1 8 0 106.810 -3.487 0.004 -0.001 0.027 C12 C11 #15 H11 1 1 5 0 108.216 -2.333 0.024 -0.033 0.227 H11 C11 #15 C12 5 1 1 0 108.216 -2.333 0.004 -0.002 0.070 C8 N2 #16 C11 1 8 1 0 109.452 2.434 0.008 0.016 0.312 C11 N2 #16 C8 1 8 1 0 109.452 2.434 0.016 0.030 0.312 C8 N2 #16 H13 1 8 23 0 108.156 -0.906 0.008 -0.006 0.309 H13 N2 #16 C8 23 8 1 0 108.156 -0.906 0.005 -0.002 0.135 C11 N2 #16 H13 1 8 23 0 110.381 1.319 0.016 0.016 0.309 H13 N2 #16 C11 23 8 1 0 110.381 1.319 0.005 0.002 0.135 S1 C12 #17 C11 18 1 1 0 111.338 2.023 0.007 0.017 0.500 C11 C12 #17 S1 1 1 18 0 111.338 2.023 0.024 0.037 0.300 S1 C12 #17 H121 18 1 5 0 107.184 0.329 0.007 0.001 0.218 H121 C12 #17 S1 5 1 18 0 107.184 0.329 0.002 0.000 0.121 S1 C12 #17 H122 18 1 5 0 105.926 -0.929 0.007 -0.003 0.218 H122 C12 #17 S1 5 1 18 0 105.926 -0.929 0.003 -0.001 0.121 C11 C12 #17 H121 1 1 5 0 113.148 2.599 0.024 0.036 0.227 H121 C12 #17 C11 5 1 1 0 113.148 2.599 0.002 0.001 0.070 C11 C12 #17 H122 1 1 5 0 110.595 0.046 0.024 0.001 0.227 H122 C12 #17 C11 5 1 1 0 110.595 0.046 0.003 0.000 0.070 H121 C12 #17 H122 5 1 5 0 108.318 -0.518 0.002 0.000 0.115 H122 C12 #17 H121 5 1 5 0 108.318 -0.518 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.1551 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 C1 C8 #12 18 43 37 1 41.736 0.000 0.000 S1 N1 C8 C1 #5 18 43 1 37 -40.064 0.000 0.000 C1 N1 C8 S1 #1 37 43 1 18 37.182 0.000 0.000 N1 C1 C2 C6 #10 43 37 37 37 -4.933 0.019 0.035 N1 C1 C6 C2 #6 43 37 37 37 4.203 0.014 0.035 C2 C1 C6 N1 #4 37 37 37 43 -4.582 0.016 0.035 C1 C2 C3 H2 #18 37 37 37 5 0.816 0.000 0.015 C1 C2 H2 C3 #7 37 37 5 37 -0.841 0.000 0.015 C3 C2 H2 C1 #5 37 37 5 37 0.831 0.000 0.015 C2 C3 C4 H3 #19 37 37 37 5 0.443 0.000 0.015 C2 C3 H3 C4 #8 37 37 5 37 -0.438 0.000 0.015 C4 C3 H3 C2 #6 37 37 5 37 0.439 0.000 0.015 C3 C4 C5 H4 #20 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #9 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #7 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #21 37 37 37 5 -0.372 0.000 0.015 C4 C5 H5 C6 #10 37 37 5 37 0.380 0.000 0.015 C6 C5 H5 C4 #8 37 37 5 37 -0.383 0.000 0.015 C1 C6 C5 C7 #11 37 37 37 1 2.688 0.006 0.040 C1 C6 C7 C5 #9 37 37 1 37 -2.468 0.005 0.040 C5 C6 C7 C1 #5 37 37 1 37 2.932 0.008 0.040 C7 C9 C10 H9 #24 1 2 2 5 -0.811 0.000 0.013 C7 C9 H9 C10 #14 1 2 5 2 0.790 0.000 0.013 C10 C9 H9 C7 #11 2 2 5 1 -0.807 0.000 0.013 C9 C10 C11 H10 #25 2 2 1 5 -0.678 0.000 0.013 C9 C10 H10 C11 #15 2 2 5 1 0.665 0.000 0.013 C11 C10 H10 C9 #13 1 2 5 2 -0.651 0.000 0.013 C8 N2 C11 H13 #29 1 8 1 23 55.127 0.000 0.000 C8 N2 H13 C11 #15 1 8 23 1 -54.501 0.000 0.000 C11 N2 H13 C8 #12 1 8 23 1 55.614 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0695 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #4 C1 #5 C2 18 43 37 37 0 55.724 1.876 0.372 2.284 2.034 S1 N1 #4 C1 #5 C6 18 43 37 37 0 -129.567 3.334 0.372 2.284 2.034 S1 N1 #4 C8 #12 C7 18 43 1 1 0 122.265 0.149 0.000 0.000 0.150 S1 N1 #4 C8 #12 N2 18 43 1 8 0 -2.451 0.149 0.000 0.000 0.150 S1 N1 #4 C8 #12 H8 18 43 1 5 0 -122.094 -0.575 0.357 -0.918 0.000 S1 C12 #17 C11 #15 C10 18 1 1 2 0 -118.460 0.300 0.000 0.000 0.300 S1 C12 #17 C11 #15 N2 18 1 1 8 0 5.952 0.293 0.000 0.000 0.300 S1 C12 #17 C11 #15 H11 18 1 1 5 0 125.628 0.294 0.000 0.000 0.300 O1 S1 #1 N1 #4 C1 32 18 43 37 0 -29.828 1.771 0.812 1.513 1.266 O1 S1 #1 N1 #4 C8 32 18 43 1 0 -161.855 0.480 1.588 1.499 1.410 O1 S1 #1 C12 #17 C11 32 18 1 1 0 160.629 0.024 0.000 0.000 0.100 O1 S1 #1 C12 #17 H121 32 18 1 5 0 36.395 0.336 0.000 0.585 0.388 O1 S1 #1 C12 #17 H122 32 18 1 5 0 -79.094 0.653 0.000 0.585 0.388 O2 S1 #1 N1 #4 C1 32 18 43 37 0 -162.495 0.403 0.812 1.513 1.266 O2 S1 #1 N1 #4 C8 32 18 43 1 0 65.478 2.393 1.588 1.499 1.410 O2 S1 #1 C12 #17 C11 32 18 1 1 0 -68.798 0.005 0.000 0.000 0.100 O2 S1 #1 C12 #17 H121 32 18 1 5 0 166.969 0.073 0.000 0.585 0.388 O2 S1 #1 C12 #17 H122 32 18 1 5 0 51.480 0.377 0.000 0.585 0.388 N1 S1 #1 C12 #17 C11 43 18 1 1 0 43.405 0.018 0.000 0.000 0.100 N1 S1 #1 C12 #17 H121 43 18 1 5 0 -80.828 -0.369 0.000 -0.412 0.121 N1 S1 #1 C12 #17 H122 43 18 1 5 0 163.683 -0.012 0.000 -0.412 0.121 N1 C1 #5 C2 #6 C3 43 37 37 37 0 175.759 0.038 0.000 7.000 0.000 N1 C1 #5 C2 #6 H2 43 37 37 5 0 -3.286 0.023 0.000 7.000 0.000 N1 C1 #5 C6 #10 C5 43 37 37 37 0 -176.600 0.025 0.000 7.000 0.000 N1 C1 #5 C6 #10 C7 43 37 37 1 5 6.277 0.072 0.000 6.000 0.000 N1 C8 #12 C7 #11 C6 43 1 1 37 5 17.937 1.312 0.200 -0.800 1.500 N1 C8 #12 C7 #11 C9 43 1 1 2 0 -100.566 0.229 0.000 0.000 0.300 N1 C8 #12 C7 #11 H7 43 1 1 5 0 136.482 0.248 0.000 0.000 0.300 N1 C8 #12 N2 #16 C11 43 1 8 1 0 61.304 -0.230 0.000 -0.300 0.500 N1 C8 #12 N2 #16 H13 43 1 8 23 0 -58.994 -0.220 0.000 -0.300 0.500 C1 N1 #4 S1 #1 C12 37 43 18 1 0 85.809 -1.073 0.823 -1.220 -0.770 C1 N1 #4 C8 #12 C7 37 43 1 1 5 -15.330 0.252 0.000 0.000 0.297 C1 N1 #4 C8 #12 N2 37 43 1 8 0 -140.046 0.112 0.000 0.000 0.150 C1 N1 #4 C8 #12 H8 37 43 1 5 0 100.311 0.114 0.000 0.000 0.150 C1 C2 #6 C3 #7 C4 37 37 37 37 0 -0.774 0.001 0.000 7.000 0.000 C1 C2 #6 C3 #7 H3 37 37 37 5 0 179.735 0.000 0.000 7.000 0.000 C1 C6 #10 C5 #9 C4 37 37 37 37 0 0.685 0.001 0.000 7.000 0.000 C1 C6 #10 C5 #9 H5 37 37 37 5 0 -178.880 0.003 0.000 7.000 0.000 C1 C6 #10 C7 #11 C8 37 37 1 1 5 -14.926 0.000 0.000 0.000 0.000 C1 C6 #10 C7 #11 C9 37 37 1 2 0 105.331 0.172 0.000 0.000 0.200 C1 C6 #10 C7 #11 H7 37 37 1 5 0 -131.745 0.121 0.000 -0.420 0.391 C2 C1 #5 N1 #4 C8 37 37 43 1 0 -168.501 0.238 0.000 2.000 1.800 C2 C1 #5 C6 #10 C5 37 37 37 37 0 -1.516 0.005 0.000 7.000 0.000 C2 C1 #5 C6 #10 C7 37 37 37 1 0 -178.639 0.004 0.000 7.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 -0.010 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H4 37 37 37 5 0 -179.959 0.000 0.000 7.000 0.000 C3 C2 #6 C1 #5 C6 37 37 37 37 0 1.529 0.005 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 0.061 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 H5 37 37 37 5 0 179.629 0.000 0.000 7.000 0.000 C4 C3 #7 C2 #6 H2 37 37 37 5 0 178.282 0.006 0.000 7.000 0.000 C4 C5 #9 C6 #10 C7 37 37 37 1 0 177.267 0.016 0.000 7.000 0.000 C5 C4 #8 C3 #7 H3 37 37 37 5 0 179.480 0.001 0.000 7.000 0.000 C5 C6 #10 C7 #11 C8 37 37 1 1 0 168.212 0.019 0.000 0.449 0.000 C5 C6 #10 C7 #11 C9 37 37 1 2 0 -71.531 0.018 0.000 0.000 0.200 C5 C6 #10 C7 #11 H7 37 37 1 5 0 51.393 -0.237 0.000 -0.420 0.391 C6 C1 #5 N1 #4 C8 37 37 43 1 5 6.208 0.042 0.000 3.600 0.000 C6 C1 #5 C2 #6 H2 37 37 37 5 0 -177.516 0.013 0.000 7.000 0.000 C6 C5 #9 C4 #8 H4 37 37 37 5 0 -179.991 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 N2 37 1 1 8 0 143.505 0.200 0.000 0.000 0.300 C6 C7 #11 C8 #12 H8 37 1 1 5 0 -96.575 0.260 0.000 0.000 0.389 C6 C7 #11 C9 #13 C10 37 1 2 2 0 -107.492 -0.583 0.000 0.000 -0.650 C6 C7 #11 C9 #13 H9 37 1 2 5 0 71.586 0.000 0.000 0.000 0.000 C7 C6 #10 C5 #9 H5 1 37 37 5 0 -2.298 0.011 0.000 7.000 0.000 C7 C8 #12 N2 #16 C11 1 1 8 1 0 -59.730 0.256 -0.439 0.786 0.272 C7 C8 #12 N2 #16 H13 1 1 8 23 0 179.972 0.000 -0.428 0.323 0.280 C7 C9 #13 C10 #14 C11 1 2 2 1 0 -1.076 -0.399 -0.403 12.000 0.000 C7 C9 #13 C10 #14 H10 1 2 2 5 0 178.141 0.013 0.000 12.000 0.000 C8 N1 #4 S1 #1 C12 1 43 18 1 0 -46.218 -1.002 -0.914 -0.482 0.179 C8 C7 #11 C9 #13 C10 1 1 2 2 0 5.362 -1.108 -0.494 0.274 -0.630 C8 C7 #11 C9 #13 H9 1 1 2 5 0 -175.560 0.005 0.075 0.000 0.358 C8 N2 #16 C11 #15 C10 1 8 1 2 0 62.595 -0.234 0.000 -0.300 0.500 C8 N2 #16 C11 #15 C12 1 8 1 1 0 -62.560 0.300 -0.439 0.786 0.272 C8 N2 #16 C11 #15 H11 1 8 1 5 0 176.996 0.003 0.393 -0.385 0.562 C9 C7 #11 C8 #12 N2 2 1 1 8 0 25.002 0.189 0.000 0.000 0.300 C9 C7 #11 C8 #12 H8 2 1 1 5 0 144.922 -0.016 0.321 -0.411 0.144 C9 C10 #14 C11 #15 N2 2 2 1 8 0 -32.855 0.227 0.541 0.539 -1.009 C9 C10 #14 C11 #15 C12 2 2 1 1 0 95.220 -0.353 -0.494 0.274 -0.630 C9 C10 #14 C11 #15 H11 2 2 1 5 0 -147.634 -0.379 0.501 -0.410 -0.535 C10 C9 #13 C7 #11 H7 2 2 1 5 0 128.267 -0.668 0.501 -0.410 -0.535 C10 C11 #15 N2 #16 H13 2 1 8 23 0 -178.474 0.000 0.594 -0.409 0.155 C10 C11 #15 C12 #17 H121 2 1 1 5 0 2.335 0.464 0.321 -0.411 0.144 C10 C11 #15 C12 #17 H122 2 1 1 5 0 124.056 -0.069 0.321 -0.411 0.144 C11 C10 #14 C9 #13 H9 1 2 2 5 0 179.865 0.000 0.000 12.000 0.000 C11 N2 #16 C8 #12 H8 1 8 1 5 0 -179.820 0.000 0.393 -0.385 0.562 N2 C8 #12 C7 #11 H7 8 1 1 5 0 -97.950 -1.295 -0.744 -1.235 0.337 N2 C11 #15 C10 #14 H10 8 1 2 5 0 147.913 0.315 0.000 0.204 0.464 N2 C11 #15 C12 #17 H121 8 1 1 5 0 126.747 -0.616 -0.744 -1.235 0.337 N2 C11 #15 C12 #17 H122 8 1 1 5 0 -111.531 -0.983 -0.744 -1.235 0.337 C12 C11 #15 C10 #14 H10 1 1 2 5 0 -84.013 0.165 0.075 0.000 0.358 C12 C11 #15 N2 #16 H13 1 1 8 23 0 56.370 -0.106 -0.428 0.323 0.280 H2 C2 #6 C3 #7 H3 5 37 37 5 0 -1.209 0.003 0.000 7.000 0.000 H3 C3 #7 C4 #8 H4 5 37 37 5 0 -0.469 0.000 0.000 7.000 0.000 H4 C4 #8 C5 #9 H5 5 37 37 5 0 -0.422 0.000 0.000 7.000 0.000 H7 C7 #11 C8 #12 H8 5 1 1 5 0 21.970 0.301 0.284 -1.386 0.314 H7 C7 #11 C9 #13 H9 5 1 2 5 0 -52.655 -0.557 -0.523 -0.228 0.208 H8 C8 #12 N2 #16 H13 5 1 8 23 0 59.881 -0.443 -0.152 -0.440 0.357 H9 C9 #13 C10 #14 H10 5 2 2 5 0 -0.918 0.003 0.000 12.000 0.000 H10 C10 #14 C11 #15 H11 5 2 1 5 0 33.134 -0.462 -0.523 -0.228 0.208 H11 C11 #15 N2 #16 H13 5 1 8 23 0 -64.073 -0.461 -0.152 -0.440 0.357 H11 C11 #15 C12 #17 H121 5 1 1 5 0 -113.576 -0.774 0.284 -1.386 0.314 H11 C11 #15 C12 #17 H122 5 1 1 5 0 8.145 0.555 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 6.0623 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -69.255 32.345 72.682 -40.337 -101.600 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #5 O1 #2 2.990 0.903 1.692 -0.788 -10.598 3.955 0.064 C1 #5 O2 #3 3.835 -0.062 0.095 -0.157 -8.292 3.955 0.064 C2 #6 S1 #1 3.343 0.561 1.566 -1.005 -14.675 4.100 0.133 C2 #6 O1 #2 3.014 0.809 1.558 -0.749 10.568 3.955 0.064 C2 #6 O2 #3 4.529 -0.042 0.011 -0.053 7.071 3.955 0.064 C3 #7 S1 #1 4.667 -0.089 0.025 -0.114 -14.074 4.100 0.133 C3 #7 O1 #2 4.265 -0.054 0.024 -0.078 7.504 3.955 0.064 C3 #7 N1 #4 3.751 -0.045 0.181 -0.226 6.808 4.055 0.068 C4 #8 N1 #4 4.183 -0.065 0.046 -0.111 8.152 4.055 0.068 C4 #8 C1 #5 2.768 4.342 6.310 -1.968 -2.638 4.193 0.068 C5 #9 S1 #1 4.960 -0.065 0.011 -0.076 -13.250 4.100 0.133 C5 #9 N1 #4 3.639 -0.013 0.261 -0.275 7.015 4.055 0.068 C5 #9 C2 #6 2.825 3.566 5.296 -1.731 1.949 4.193 0.068 C6 #10 S1 #1 3.728 -0.058 0.438 -0.496 -12.607 4.100 0.133 C6 #10 O1 #2 4.229 -0.056 0.027 -0.083 7.239 3.955 0.064 C6 #10 C3 #7 2.769 4.325 6.288 -1.963 1.902 4.193 0.068 C7 #11 S1 #1 3.761 -0.117 0.264 -0.382 24.533 3.968 0.135 C7 #11 C2 #6 3.701 -0.028 0.222 -0.249 -2.805 4.075 0.067 C7 #11 C3 #7 4.258 -0.062 0.038 -0.100 -3.257 4.075 0.067 C7 #11 C4 #8 3.832 -0.054 0.144 -0.199 -2.711 4.075 0.067 C8 #12 O1 #2 3.900 -0.067 0.049 -0.115 -25.641 3.795 0.069 C8 #12 O2 #3 3.139 0.215 0.689 -0.474 -31.762 3.795 0.069 C8 #12 C2 #6 3.694 -0.025 0.227 -0.252 -6.244 4.075 0.067 C8 #12 C3 #7 4.683 -0.043 0.011 -0.053 -6.585 4.075 0.067 C8 #12 C4 #8 4.703 -0.042 0.010 -0.052 -6.557 4.075 0.067 C8 #12 C5 #9 3.746 -0.039 0.191 -0.230 -6.158 4.075 0.067 C9 #13 S1 #1 4.181 -0.131 0.104 -0.235 -30.147 4.100 0.133 C9 #13 N1 #4 3.378 0.180 0.625 -0.445 14.502 4.055 0.068 C9 #13 C1 #5 3.334 0.448 1.049 -0.601 -4.221 4.193 0.068 C9 #13 C2 #6 4.548 -0.056 0.024 -0.080 3.122 4.193 0.068 C9 #13 C4 #8 4.479 -0.059 0.029 -0.088 3.170 4.193 0.068 C9 #13 C5 #9 3.257 0.648 1.346 -0.698 3.256 4.193 0.068 C10 #14 S1 #1 3.786 -0.086 0.363 -0.449 -24.940 4.100 0.133 C10 #14 O2 #3 4.540 -0.041 0.011 -0.052 13.552 3.955 0.064 C10 #14 N1 #4 3.532 0.040 0.374 -0.334 18.508 4.055 0.068 C10 #14 C1 #5 3.859 -0.041 0.192 -0.233 -4.872 4.193 0.068 C10 #14 C5 #9 4.371 -0.064 0.040 -0.103 3.247 4.193 0.068 C10 #14 C6 #10 3.432 0.264 0.762 -0.498 2.958 4.193 0.068 C10 #14 C8 #12 2.848 2.389 3.733 -1.343 -15.495 4.075 0.067 C11 #15 O1 #2 3.933 -0.066 0.044 -0.109 -16.591 3.795 0.069 C11 #15 O2 #3 3.180 0.160 0.596 -0.436 -20.461 3.795 0.069 C11 #15 N1 #4 2.914 1.198 2.141 -0.943 -23.760 3.914 0.070 C11 #15 C1 #5 3.757 -0.042 0.184 -0.226 7.085 4.075 0.067 C11 #15 C6 #10 3.822 -0.053 0.149 -0.202 -5.024 4.075 0.067 C11 #15 C7 #11 2.925 1.196 2.125 -0.929 9.626 3.938 0.068 N2 #16 S1 #1 2.837 4.406 7.016 -2.610 -103.476 4.013 0.139 N2 #16 O1 #2 4.240 -0.054 0.020 -0.074 45.283 3.850 0.070 N2 #16 O2 #3 2.899 1.035 1.914 -0.879 65.876 3.850 0.070 N2 #16 C1 #5 3.567 0.052 0.403 -0.351 -12.333 4.115 0.069 N2 #16 C6 #10 3.622 0.018 0.336 -0.318 8.760 4.115 0.069 N2 #16 C9 #13 2.805 3.233 4.872 -1.640 22.625 4.115 0.069 C12 #17 C1 #5 3.439 0.128 0.529 -0.401 1.495 4.075 0.067 C12 #17 C2 #6 4.307 -0.060 0.033 -0.093 -1.203 4.075 0.067 C12 #17 C6 #10 3.959 -0.065 0.096 -0.161 -1.250 4.075 0.067 C12 #17 C7 #11 3.624 -0.041 0.192 -0.233 2.679 3.938 0.068 C12 #17 C8 #12 2.981 0.932 1.754 -0.822 5.408 3.938 0.068 C12 #17 C9 #13 3.358 0.225 0.693 -0.468 -2.216 4.075 0.067 H2 #18 S1 #1 3.218 0.009 0.252 -0.243 20.312 3.643 0.054 H2 #18 O1 #2 2.551 0.471 0.888 -0.417 -12.449 3.368 0.034 H2 #18 N1 #4 2.824 0.207 0.475 -0.269 -9.004 3.563 0.030 H2 #18 C4 #8 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H2 #18 C5 #9 3.910 -0.024 0.017 -0.040 -1.887 3.793 0.025 H2 #18 C6 #10 3.410 -0.006 0.093 -0.098 -1.550 3.793 0.025 H3 #19 C1 #5 3.375 0.000 0.105 -0.105 2.170 3.793 0.025 H3 #19 C5 #9 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H3 #19 C6 #10 3.857 -0.024 0.020 -0.044 -1.830 3.793 0.025 H3 #19 H2 #18 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H4 #20 C1 #5 3.856 -0.024 0.020 -0.044 2.538 3.793 0.025 H4 #20 C2 #6 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H4 #20 C6 #10 3.381 -0.001 0.103 -0.104 -1.562 3.793 0.025 H4 #20 H3 #19 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H5 #21 C1 #5 3.410 -0.006 0.093 -0.098 2.149 3.793 0.025 H5 #21 C2 #6 3.910 -0.024 0.017 -0.040 -1.887 3.793 0.025 H5 #21 C3 #7 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H5 #21 C7 #11 2.890 0.156 0.389 -0.233 3.579 3.599 0.028 H5 #21 C9 #13 3.313 0.012 0.131 -0.119 -4.269 3.793 0.025 H5 #21 H4 #20 2.488 0.050 0.187 -0.136 2.208 2.970 0.022 H7 #22 N1 #4 3.290 -0.019 0.081 -0.100 0.000 3.563 0.030 H7 #22 C1 #5 3.210 0.043 0.189 -0.145 0.000 3.793 0.025 H7 #22 C5 #9 2.919 0.268 0.537 -0.268 0.000 3.793 0.025 H7 #22 C10 #14 3.242 0.032 0.169 -0.137 0.000 3.793 0.025 H7 #22 C11 #15 3.746 -0.026 0.017 -0.043 0.000 3.599 0.028 H7 #22 N2 #16 3.096 0.053 0.220 -0.167 0.000 3.667 0.028 H7 #22 H5 #21 2.907 -0.021 0.028 -0.050 0.000 2.970 0.022 H8 #23 S1 #1 3.402 -0.041 0.128 -0.170 0.000 3.643 0.054 H8 #23 O2 #3 3.526 -0.032 0.019 -0.051 0.000 3.368 0.034 H8 #23 C1 #5 2.909 0.282 0.556 -0.274 0.000 3.793 0.025 H8 #23 C6 #10 2.924 0.262 0.527 -0.265 0.000 3.793 0.025 H8 #23 C9 #13 3.432 -0.009 0.086 -0.094 0.000 3.793 0.025 H8 #23 C10 #14 3.828 -0.024 0.022 -0.046 0.000 3.793 0.025 H8 #23 C11 #15 3.337 -0.019 0.072 -0.092 0.000 3.599 0.028 H8 #23 H7 #22 2.333 0.173 0.380 -0.206 0.000 2.970 0.022 H9 #24 C1 #5 4.018 -0.022 0.012 -0.034 2.437 3.793 0.025 H9 #24 C5 #9 3.255 0.028 0.161 -0.133 -2.261 3.793 0.025 H9 #24 C6 #10 2.934 0.249 0.508 -0.259 -1.796 3.793 0.025 H9 #24 C8 #12 3.583 -0.028 0.030 -0.058 6.435 3.599 0.028 H9 #24 C11 #15 3.492 -0.027 0.041 -0.068 4.306 3.599 0.028 H9 #24 N2 #16 3.862 -0.025 0.014 -0.040 -11.460 3.667 0.028 H9 #24 H5 #21 2.990 -0.021 0.020 -0.041 2.458 2.970 0.022 H9 #24 H7 #22 2.560 0.021 0.134 -0.113 0.000 2.970 0.022 H10 #25 C7 #11 3.484 -0.027 0.042 -0.069 2.978 3.599 0.028 H10 #25 N2 #16 3.370 -0.016 0.080 -0.096 -9.831 3.667 0.028 H10 #25 C12 #17 3.040 0.052 0.220 -0.168 1.272 3.599 0.028 H10 #25 H9 #24 2.441 0.077 0.231 -0.154 2.250 2.970 0.022 H11 #26 S1 #1 3.494 -0.050 0.092 -0.142 0.000 3.643 0.054 H11 #26 O2 #3 3.619 -0.029 0.014 -0.043 0.000 3.368 0.034 H11 #26 C7 #11 3.894 -0.023 0.010 -0.034 0.000 3.599 0.028 H11 #26 C8 #12 3.322 -0.018 0.077 -0.095 0.000 3.599 0.028 H11 #26 C9 #13 3.293 0.017 0.141 -0.123 0.000 3.793 0.025 H11 #26 H10 #25 2.401 0.107 0.278 -0.172 0.000 2.970 0.022 H121 #27 O1 #2 2.696 0.202 0.494 -0.292 0.000 3.368 0.034 H121 #27 O2 #3 3.494 -0.033 0.021 -0.054 0.000 3.368 0.034 H121 #27 N1 #4 3.036 0.043 0.212 -0.169 0.000 3.563 0.030 H121 #27 C1 #5 3.331 0.008 0.123 -0.115 0.000 3.793 0.025 H121 #27 C2 #6 4.019 -0.022 0.012 -0.034 0.000 3.793 0.025 H121 #27 C6 #10 3.762 -0.025 0.027 -0.052 0.000 3.793 0.025 H121 #27 C7 #11 3.705 -0.027 0.019 -0.046 0.000 3.599 0.028 H121 #27 C8 #12 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H121 #27 C9 #13 3.244 0.031 0.167 -0.136 0.000 3.793 0.025 H121 #27 C10 #14 2.527 1.444 2.117 -0.674 0.000 3.793 0.025 H121 #27 N2 #16 3.332 -0.012 0.092 -0.104 0.000 3.667 0.028 H121 #27 H10 #25 2.886 -0.021 0.031 -0.052 0.000 2.970 0.022 H121 #27 H11 #26 2.874 -0.021 0.033 -0.054 0.000 2.970 0.022 H122 #28 O1 #2 2.988 0.002 0.152 -0.150 0.000 3.368 0.034 H122 #28 O2 #3 2.728 0.163 0.434 -0.270 0.000 3.368 0.034 H122 #28 N1 #4 3.605 -0.029 0.026 -0.055 0.000 3.563 0.030 H122 #28 C10 #14 3.268 0.024 0.154 -0.130 0.000 3.793 0.025 H122 #28 N2 #16 3.211 0.012 0.143 -0.132 0.000 3.667 0.028 H122 #28 H11 #26 2.266 0.267 0.516 -0.249 0.000 2.970 0.022 H13 #29 S1 #1 2.680 0.303 0.811 -0.508 58.361 3.305 0.065 H13 #29 O2 #3 2.236 -0.003 0.073 -0.076 -33.988 2.494 0.019 H13 #29 N1 #4 2.670 -0.017 0.012 -0.029 -22.831 2.602 0.017 H13 #29 C7 #11 3.409 -0.031 0.020 -0.051 7.301 3.276 0.033 H13 #29 C10 #14 3.329 -0.031 0.041 -0.072 -7.647 3.403 0.031 H13 #29 C12 #17 2.746 0.076 0.284 -0.208 3.374 3.276 0.033 H13 #29 H8 #23 2.350 0.044 0.173 -0.130 0.000 2.792 0.021 H13 #29 H11 #26 2.393 0.025 0.140 -0.115 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,9-DIMETHYL-6-METHYLIMINO-8-OXO-3,6,8,9-TETRAHYDROPURINE H 981051412 New Structure Name/Conformational Index: FAHSUC RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 7 PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C2 #2 CB N3 #3 NPD+ C4 #4 CB C5 #5 CB C6 #6 CB N7 #7 NC=O C8 #8 CONN N9 #9 NC=O O10 #10 O=CN C11 #11 CR C12 #12 CR N13 #13 NC=N C14 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HNCO H7 #21 HC H8 #22 HC H9 #23 HNCN H5L #24 HC H1L #25 HC H4L #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C2 #2 37 N3 #3 58 C4 #4 37 C5 #5 37 C6 #6 37 N7 #7 10 C8 #8 3 N9 #9 10 O10 #10 7 C11 #11 1 C12 #12 1 N13 #13 40 C14 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 28 H7 #21 5 H8 #22 5 H9 #23 28 H5L #24 5 H1L #25 5 H4L #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 N3 #3 1.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 N9 #9 0.000 O10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N13 #13 0.000 C14 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H5L #24 0.000 H1L #25 0.000 H4L #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C2 #2 0.521 N3 #3 -0.210 C4 #4 0.478 C5 #5 0.117 C6 #6 0.410 N7 #7 -0.547 C8 #8 0.690 N9 #9 -0.477 O10 #10 -0.570 C11 #11 0.300 C12 #12 0.488 N13 #13 -0.869 C14 #14 0.369 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.370 H7 #21 0.150 H8 #22 0.000 H9 #23 0.400 H5L #24 0.000 H1L #25 0.000 H4L #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -58.35211 Bond Stretching 2.04424 Angle Bending 28.13842 Out-of-Plane Bending -0.80033 Stretch-Bend -2.08258 Bond Torsion Rotatable Bonds 3.35870 Ring Bonds 0.68358 Total Torsion 4.04228 Nonbonded vdW Repulsion 47.42499 vdW Attraction -24.91523 Net vdW 22.50976 Electrostatic -112.20391 RMS gradient = 2.35E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 38 37 0 1.355 1.333 0.022 0.194 5.737 N1 #1 C6 #6 38 37 0 1.344 1.333 0.011 0.045 5.737 C2 #2 N3 #3 37 58 0 1.349 1.326 0.023 0.275 7.432 C2 #2 H7 #21 37 5 0 1.088 1.084 0.004 0.005 5.306 N3 #3 C4 #4 58 37 0 1.343 1.326 0.017 0.157 7.432 N3 #3 C12 #12 58 1 0 1.457 1.451 0.006 0.013 4.329 C4 #4 C5 #5 37 37 0 1.397 1.374 0.023 0.200 5.573 C4 #4 N9 #9 37 10 0 1.408 1.395 0.013 0.065 5.482 C5 #5 C6 #6 37 37 0 1.376 1.374 0.002 0.001 5.573 C5 #5 N7 #7 37 10 0 1.391 1.395 -0.004 0.005 5.482 C6 #6 N13 #13 37 40 0 1.395 1.398 -0.003 0.004 6.168 N7 #7 C8 #8 10 3 0 1.394 1.369 0.025 0.255 5.829 N7 #7 H6 #20 10 28 0 1.011 1.015 -0.004 0.006 6.663 C8 #8 N9 #9 3 10 0 1.413 1.369 0.044 0.732 5.829 C8 #8 O10 #10 3 7 0 1.216 1.222 -0.006 0.037 12.950 N9 #9 C11 #11 10 1 0 1.433 1.436 -0.003 0.002 4.664 C11 #11 H5 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #11 H8 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #11 H5L #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #12 H1 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766 C12 #12 H3 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #12 H1L #25 1 5 0 1.092 1.093 -0.001 0.000 4.766 N13 #13 C14 #14 40 1 0 1.457 1.446 0.011 0.041 4.922 N13 #13 H9 #23 40 28 0 1.018 1.018 0.000 0.000 6.576 C14 #14 H2 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C14 #14 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C14 #14 H4L #26 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.0442 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 118.280 115.406 2.874 0.193 1.085 N1 C2 #2 N3 38 37 58 0 125.595 128.362 -2.767 0.168 0.979 N1 C2 #2 H7 38 37 5 0 115.879 115.588 0.291 0.001 0.693 N3 C2 #2 H7 58 37 5 0 118.526 113.316 5.210 0.401 0.699 C2 N3 #3 C4 37 58 37 0 116.645 122.710 -6.065 0.837 0.996 C2 N3 #3 C12 37 58 1 0 120.139 119.236 0.903 0.018 1.003 C4 N3 #3 C12 37 58 1 0 123.213 119.236 3.977 0.338 1.003 N3 C4 #4 C5 58 37 37 0 119.685 120.052 -0.367 0.003 1.014 N3 C4 #4 N9 58 37 10 0 133.793 120.925 12.868 3.558 1.077 C5 C4 #4 N9 37 37 10 0 106.518 117.918 -11.400 3.153 1.025 C4 C5 #5 C6 37 37 37 0 121.373 119.977 1.396 0.028 0.669 C4 C5 #5 N7 37 37 10 0 109.069 117.918 -8.849 1.868 1.025 C6 C5 #5 N7 37 37 10 0 129.551 117.918 11.633 2.794 1.025 N1 C6 #6 C5 38 37 37 0 118.414 126.139 -7.725 0.822 0.596 N1 C6 #6 N13 38 37 40 0 121.322 123.755 -2.433 0.135 1.024 C5 C6 #6 N13 37 37 40 0 120.167 121.633 -1.466 0.050 1.045 C5 N7 #7 C8 37 10 3 0 108.743 118.596 -9.853 2.327 1.023 C5 N7 #7 H6 37 10 28 0 127.129 118.227 8.902 1.023 0.628 C8 N7 #7 H6 3 10 28 0 123.986 120.277 3.709 0.169 0.575 N7 C8 #8 N9 10 3 10 0 106.703 114.923 -8.220 2.525 1.612 N7 C8 #8 O10 10 3 7 0 125.857 127.152 -1.295 0.034 0.907 N9 C8 #8 O10 10 3 7 0 127.440 127.152 0.288 0.002 0.907 C4 N9 #9 C8 37 10 3 0 108.956 118.596 -9.640 2.224 1.023 C4 N9 #9 C11 37 10 1 0 127.996 116.332 11.664 2.844 1.038 C8 N9 #9 C11 3 10 1 0 123.008 119.600 3.408 0.204 0.821 N9 C11 #11 H5 10 1 5 0 109.487 107.646 1.841 0.054 0.740 N9 C11 #11 H8 10 1 5 0 110.651 107.646 3.005 0.143 0.740 N9 C11 #11 H5L 10 1 5 0 109.413 107.646 1.767 0.050 0.740 H5 C11 #11 H8 5 1 5 0 108.451 108.836 -0.385 0.002 0.516 H5 C11 #11 H5L 5 1 5 0 110.400 108.836 1.564 0.027 0.516 H8 C11 #11 H5L 5 1 5 0 108.427 108.836 -0.409 0.002 0.516 N3 C12 #12 H1 58 1 5 0 108.303 105.481 2.822 0.128 0.750 N3 C12 #12 H3 58 1 5 0 110.121 105.481 4.640 0.343 0.750 N3 C12 #12 H1L 58 1 5 0 108.324 105.481 2.843 0.130 0.750 H1 C12 #12 H3 5 1 5 0 109.048 108.836 0.212 0.001 0.516 H1 C12 #12 H1L 5 1 5 0 111.902 108.836 3.066 0.104 0.516 H3 C12 #12 H1L 5 1 5 0 109.131 108.836 0.295 0.001 0.516 C6 N13 #13 C14 37 40 1 0 115.982 107.349 8.633 1.282 0.835 C6 N13 #13 H9 37 40 28 0 111.490 110.288 1.202 0.021 0.662 C14 N13 #13 H9 1 40 28 0 111.363 112.374 -1.011 0.016 0.689 N13 C14 #14 H2 40 1 5 0 109.026 109.870 -0.844 0.011 0.719 N13 C14 #14 H4 40 1 5 0 111.315 109.870 1.445 0.033 0.719 N13 C14 #14 H4L 40 1 5 0 111.374 109.870 1.504 0.035 0.719 H2 C14 #14 H4 5 1 5 0 107.837 108.836 -0.999 0.011 0.516 H2 C14 #14 H4L 5 1 5 0 107.511 108.836 -1.325 0.020 0.516 H4 C14 #14 H4L 5 1 5 0 109.636 108.836 0.800 0.007 0.516 TOTAL ANGLE STRAIN ENERGY = 28.1384 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 118.280 2.874 0.022 -0.055 -0.342 C6 N1 #1 C2 37 38 37 0 118.280 2.874 0.011 -0.026 -0.342 N1 C2 #2 N3 38 37 58 0 125.595 -2.767 0.022 -0.046 0.300 N3 C2 #2 N1 58 37 38 0 125.595 -2.767 0.023 -0.048 0.300 N1 C2 #2 H7 38 37 5 0 115.879 0.291 0.022 0.006 0.389 H7 C2 #2 N1 5 37 38 0 115.879 0.291 0.004 0.001 0.267 N3 C2 #2 H7 58 37 5 0 118.526 5.210 0.023 0.091 0.300 H7 C2 #2 N3 5 37 58 0 118.526 5.210 0.004 0.005 0.100 C2 N3 #3 C4 37 58 37 0 116.645 -6.065 0.023 -0.106 0.300 C4 N3 #3 C2 37 58 37 0 116.645 -6.065 0.017 -0.080 0.300 C2 N3 #3 C12 37 58 1 0 120.139 0.903 0.023 0.016 0.300 C12 N3 #3 C2 1 58 37 0 120.139 0.903 0.006 0.004 0.300 C4 N3 #3 C12 37 58 1 0 123.213 3.977 0.017 0.052 0.300 C12 N3 #3 C4 1 58 37 0 123.213 3.977 0.006 0.019 0.300 N3 C4 #4 C5 58 37 37 0 119.685 -0.367 0.017 -0.005 0.300 C5 C4 #4 N3 37 37 58 0 119.685 -0.367 0.023 -0.006 0.300 N3 C4 #4 N9 58 37 10 0 133.793 12.868 0.017 0.169 0.300 N9 C4 #4 N3 10 37 58 0 133.793 12.868 0.013 0.126 0.300 C5 C4 #4 N9 37 37 10 0 106.518 -11.400 0.023 -0.196 0.300 N9 C4 #4 C5 10 37 37 0 106.518 -11.400 0.013 -0.112 0.300 C4 C5 #5 C6 37 37 37 0 121.373 1.396 0.023 -0.033 -0.411 C6 C5 #5 C4 37 37 37 0 121.373 1.396 0.002 -0.002 -0.411 C4 C5 #5 N7 37 37 10 0 109.069 -8.849 0.023 -0.152 0.300 N7 C5 #5 C4 10 37 37 0 109.069 -8.849 -0.004 0.025 0.300 C6 C5 #5 N7 37 37 10 0 129.551 11.633 0.002 0.015 0.300 N7 C5 #5 C6 10 37 37 0 129.551 11.633 -0.004 -0.033 0.300 N1 C6 #6 C5 38 37 37 0 118.414 -7.725 0.011 0.095 -0.466 C5 C6 #6 N1 37 37 38 0 118.414 -7.725 0.002 0.014 -0.424 N1 C6 #6 N13 38 37 40 0 121.322 -2.433 0.011 -0.019 0.300 N13 C6 #6 N1 40 37 38 0 121.322 -2.433 -0.003 0.006 0.300 C5 C6 #6 N13 37 37 40 0 120.167 -1.466 0.002 -0.003 0.429 N13 C6 #6 C5 40 37 37 0 120.167 -1.466 -0.003 0.010 0.901 C5 N7 #7 C8 37 10 3 0 108.743 -9.853 -0.004 0.028 0.300 C8 N7 #7 C5 3 10 37 0 108.743 -9.853 0.025 -0.188 0.300 C5 N7 #7 H6 37 10 28 0 127.129 8.902 -0.004 -0.025 0.300 H6 N7 #7 C5 28 10 37 0 127.129 8.902 -0.004 -0.008 0.100 C8 N7 #7 H6 3 10 28 0 123.986 3.709 0.025 0.032 0.137 H6 N7 #7 C8 28 10 3 0 123.986 3.709 -0.004 -0.002 0.066 N7 C8 #8 N9 10 3 10 0 106.703 -8.220 0.025 -0.548 1.050 N9 C8 #8 N7 10 3 10 0 106.703 -8.220 0.044 -0.945 1.050 N7 C8 #8 O10 10 3 7 0 125.857 -1.295 0.025 -0.029 0.353 O10 C8 #8 N7 7 3 10 0 125.857 -1.295 -0.006 0.016 0.771 N9 C8 #8 O10 10 3 7 0 127.440 0.288 0.044 0.011 0.353 O10 C8 #8 N9 7 3 10 0 127.440 0.288 -0.006 -0.004 0.771 C4 N9 #9 C8 37 10 3 0 108.956 -9.640 0.013 -0.094 0.300 C8 N9 #9 C4 3 10 37 0 108.956 -9.640 0.044 -0.317 0.300 C4 N9 #9 C11 37 10 1 0 127.996 11.664 0.013 0.114 0.300 C11 N9 #9 C4 1 10 37 0 127.996 11.664 -0.003 -0.023 0.300 C8 N9 #9 C11 3 10 1 0 123.008 3.408 0.044 0.127 0.340 C11 N9 #9 C8 1 10 3 0 123.008 3.408 -0.003 0.000 -0.021 N9 C11 #11 H5 10 1 5 0 109.487 1.841 -0.003 -0.003 0.261 H5 C11 #11 N9 5 1 10 0 109.487 1.841 0.000 0.000 0.043 N9 C11 #11 H8 10 1 5 0 110.651 3.005 -0.003 -0.005 0.261 H8 C11 #11 N9 5 1 10 0 110.651 3.005 0.001 0.000 0.043 N9 C11 #11 H5L 10 1 5 0 109.413 1.767 -0.003 -0.003 0.261 H5L C11 #11 N9 5 1 10 0 109.413 1.767 0.000 0.000 0.043 H5 C11 #11 H8 5 1 5 0 108.451 -0.385 0.000 0.000 0.115 H8 C11 #11 H5 5 1 5 0 108.451 -0.385 0.001 0.000 0.115 H5 C11 #11 H5L 5 1 5 0 110.400 1.564 0.000 0.000 0.115 H5L C11 #11 H5 5 1 5 0 110.400 1.564 0.000 0.000 0.115 H8 C11 #11 H5L 5 1 5 0 108.427 -0.409 0.001 0.000 0.115 H5L C11 #11 H8 5 1 5 0 108.427 -0.409 0.000 0.000 0.115 N3 C12 #12 H1 58 1 5 0 108.303 2.822 0.006 0.014 0.300 H1 C12 #12 N3 5 1 58 0 108.303 2.822 -0.001 -0.001 0.100 N3 C12 #12 H3 58 1 5 0 110.121 4.640 0.006 0.022 0.300 H3 C12 #12 N3 5 1 58 0 110.121 4.640 0.000 0.000 0.100 N3 C12 #12 H1L 58 1 5 0 108.324 2.843 0.006 0.014 0.300 H1L C12 #12 N3 5 1 58 0 108.324 2.843 -0.001 -0.001 0.100 H1 C12 #12 H3 5 1 5 0 109.048 0.212 -0.001 0.000 0.115 H3 C12 #12 H1 5 1 5 0 109.048 0.212 0.000 0.000 0.115 H1 C12 #12 H1L 5 1 5 0 111.902 3.066 -0.001 -0.001 0.115 H1L C12 #12 H1 5 1 5 0 111.902 3.066 -0.001 -0.001 0.115 H3 C12 #12 H1L 5 1 5 0 109.131 0.295 0.000 0.000 0.115 H1L C12 #12 H3 5 1 5 0 109.131 0.295 -0.001 0.000 0.115 C6 N13 #13 C14 37 40 1 0 115.982 8.633 -0.003 -0.039 0.590 C14 N13 #13 C6 1 40 37 0 115.982 8.633 0.011 0.036 0.153 C6 N13 #13 H9 37 40 28 0 111.490 1.202 -0.003 -0.004 0.423 H9 N13 #13 C6 28 40 37 0 111.490 1.202 0.000 0.000 0.186 C14 N13 #13 H9 1 40 28 0 111.363 -1.011 0.011 -0.007 0.238 H9 N13 #13 C14 28 40 1 0 111.363 -1.011 0.000 0.000 0.091 N13 C14 #14 H2 40 1 5 0 109.026 -0.844 0.011 -0.008 0.335 H2 C14 #14 N13 5 1 40 0 109.026 -0.844 0.002 0.000 0.023 N13 C14 #14 H4 40 1 5 0 111.315 1.445 0.011 0.013 0.335 H4 C14 #14 N13 5 1 40 0 111.315 1.445 0.002 0.000 0.023 N13 C14 #14 H4L 40 1 5 0 111.374 1.504 0.011 0.014 0.335 H4L C14 #14 N13 5 1 40 0 111.374 1.504 0.002 0.000 0.023 H2 C14 #14 H4 5 1 5 0 107.837 -0.999 0.002 0.000 0.115 H4 C14 #14 H2 5 1 5 0 107.837 -0.999 0.002 -0.001 0.115 H2 C14 #14 H4L 5 1 5 0 107.511 -1.325 0.002 -0.001 0.115 H4L C14 #14 H2 5 1 5 0 107.511 -1.325 0.002 -0.001 0.115 H4 C14 #14 H4L 5 1 5 0 109.636 0.800 0.002 0.001 0.115 H4L C14 #14 H4 5 1 5 0 109.636 0.800 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.0826 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 N3 H7 #21 38 37 58 5 -0.156 0.000 0.035 N1 C2 H7 N3 #3 38 37 5 58 0.141 0.000 0.035 N3 C2 H7 N1 #1 58 37 5 38 -0.144 0.000 0.035 C2 N3 C4 C12 #12 37 58 37 1 -0.458 0.000 0.025 C2 N3 C12 C4 #4 37 58 1 37 0.473 0.000 0.025 C4 N3 C12 C2 #2 37 58 1 37 -0.489 0.000 0.025 N3 C4 C5 N9 #9 58 37 37 10 -0.614 0.000 0.035 N3 C4 N9 C5 #5 58 37 10 37 0.739 0.000 0.035 C5 C4 N9 N3 #3 37 37 10 58 -0.556 0.000 0.035 C4 C5 C6 N7 #7 37 37 37 10 -0.872 0.001 0.035 C4 C5 N7 C6 #6 37 37 10 37 0.788 0.000 0.035 C6 C5 N7 C4 #4 37 37 10 37 -0.965 0.001 0.035 N1 C6 C5 N13 #13 38 37 37 40 3.048 0.007 0.035 N1 C6 N13 C5 #5 38 37 40 37 -3.138 0.008 0.035 C5 C6 N13 N1 #1 37 37 40 38 3.101 0.007 0.035 C5 N7 C8 H6 #20 37 10 3 28 3.372 -0.005 -0.020 C5 N7 H6 C8 #8 37 10 28 3 -4.006 -0.007 -0.020 C8 N7 H6 C5 #5 3 10 28 37 3.852 -0.007 -0.020 N7 C8 N9 O10 #10 10 3 10 7 0.208 0.000 0.113 N7 C8 O10 N9 #9 10 3 7 10 -0.245 0.000 0.113 N9 C8 O10 N7 #7 10 3 7 10 0.251 0.000 0.113 C4 N9 C8 C11 #11 37 10 3 1 -1.777 -0.001 -0.020 C4 N9 C11 C8 #8 37 10 1 3 2.133 -0.002 -0.020 C8 N9 C11 C4 #4 3 10 1 37 -2.004 -0.002 -0.020 C6 N13 C14 H9 #23 37 40 1 28 46.434 -0.284 -0.006 C6 N13 H9 C14 #14 37 40 28 1 -44.428 -0.260 -0.006 C14 N13 H9 C6 #6 1 40 28 37 44.379 -0.259 -0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8003 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C4 38 37 58 37 0 0.360 0.000 0.000 6.000 0.000 N1 C2 #2 N3 #3 C12 38 37 58 1 0 179.831 0.000 0.000 6.000 0.000 N1 C6 #6 C5 #5 C4 38 37 37 37 0 0.936 0.002 0.000 7.000 0.000 N1 C6 #6 C5 #5 N7 38 37 37 10 0 -177.933 0.009 0.000 7.000 0.000 N1 C6 #6 N13 #13 C14 38 37 40 1 0 -4.178 0.021 0.000 4.000 0.000 N1 C6 #6 N13 #13 H9 38 37 40 28 0 -133.035 2.137 0.000 4.000 0.000 C2 N1 #1 C6 #6 C5 37 38 37 37 0 -0.907 0.002 0.000 7.000 0.000 C2 N1 #1 C6 #6 N13 37 38 37 40 0 -177.339 0.015 0.000 7.000 0.000 C2 N3 #3 C4 #4 C5 37 58 37 37 0 -0.339 0.000 0.000 6.000 0.000 C2 N3 #3 C4 #4 N9 37 58 37 10 0 178.811 0.003 0.000 6.000 0.000 C2 N3 #3 C12 #12 H1 37 58 1 5 0 120.153 0.000 0.000 0.000 0.000 C2 N3 #3 C12 #12 H3 37 58 1 5 0 0.991 0.000 0.000 0.000 0.000 C2 N3 #3 C12 #12 H1L 37 58 1 5 0 -118.284 0.000 0.000 0.000 0.000 N3 C2 #2 N1 #1 C6 58 37 38 37 0 0.282 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 C6 58 37 37 37 0 -0.295 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 N7 58 37 37 10 0 178.783 0.003 0.000 7.000 0.000 N3 C4 #4 N9 #9 C8 58 37 10 3 0 -178.229 0.006 0.000 6.000 0.000 N3 C4 #4 N9 #9 C11 58 37 10 1 0 -0.484 0.000 0.000 6.000 0.000 C4 N3 #3 C2 #2 H7 37 58 37 5 0 -179.462 0.001 0.000 6.000 0.000 C4 N3 #3 C12 #12 H1 37 58 1 5 0 -60.412 0.000 0.000 0.000 0.000 C4 N3 #3 C12 #12 H3 37 58 1 5 0 -179.574 0.000 0.000 0.000 0.000 C4 N3 #3 C12 #12 H1L 37 58 1 5 0 61.151 0.000 0.000 0.000 0.000 C4 C5 #5 C6 #6 N13 37 37 37 40 0 177.410 0.014 0.000 7.000 0.000 C4 C5 #5 N7 #7 C8 37 37 10 3 0 -0.064 0.000 0.000 6.000 0.000 C4 C5 #5 N7 #7 H6 37 37 10 28 0 -175.833 0.032 0.000 6.000 0.000 C4 N9 #9 C8 #8 N7 37 10 3 10 0 -1.042 0.002 0.000 6.000 0.000 C4 N9 #9 C8 #8 O10 37 10 3 7 0 178.697 0.003 0.000 6.000 0.000 C4 N9 #9 C11 #11 H5 37 10 1 5 0 60.348 0.000 0.000 0.000 0.300 C4 N9 #9 C11 #11 H8 37 10 1 5 0 179.829 0.000 0.000 0.000 0.300 C4 N9 #9 C11 #11 H5L 37 10 1 5 0 -60.766 0.000 0.000 0.000 0.300 C5 C4 #4 N3 #3 C12 37 37 58 1 0 -179.792 0.000 0.000 6.000 0.000 C5 C4 #4 N9 #9 C8 37 37 10 3 0 1.000 0.002 0.000 6.000 0.000 C5 C4 #4 N9 #9 C11 37 37 10 1 0 178.745 0.003 0.000 6.000 0.000 C5 C6 #6 N13 #13 C14 37 37 40 1 0 179.452 0.000 0.000 4.336 0.370 C5 C6 #6 N13 #13 H9 37 37 40 28 0 50.595 2.353 0.715 2.628 3.355 C5 N7 #7 C8 #8 N9 37 10 3 10 0 0.677 0.001 0.000 6.000 0.000 C5 N7 #7 C8 #8 O10 37 10 3 7 0 -179.067 0.002 0.000 6.000 0.000 C6 N1 #1 C2 #2 H7 37 38 37 5 0 -179.891 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 N9 37 37 37 10 0 -179.654 0.000 0.000 7.000 0.000 C6 C5 #5 N7 #7 C8 37 37 10 3 0 178.914 0.002 0.000 6.000 0.000 C6 C5 #5 N7 #7 H6 37 37 10 28 0 3.145 0.018 0.000 6.000 0.000 C6 N13 #13 C14 #14 H2 37 40 1 5 0 178.989 0.000 0.000 0.000 0.329 C6 N13 #13 C14 #14 H4 37 40 1 5 0 -62.172 0.001 0.000 0.000 0.329 C6 N13 #13 C14 #14 H4L 37 40 1 5 0 60.516 0.000 0.000 0.000 0.329 N7 C5 #5 C4 #4 N9 10 37 37 10 0 -0.577 0.001 0.000 7.000 0.000 N7 C5 #5 C6 #6 N13 10 37 37 40 0 -1.459 0.005 0.000 7.000 0.000 N7 C8 #8 N9 #9 C11 10 3 10 1 0 -178.922 0.002 0.000 6.000 0.000 C8 N9 #9 C11 #11 H5 3 10 1 5 0 -122.196 0.507 -2.099 1.363 0.021 C8 N9 #9 C11 #11 H8 3 10 1 5 0 -2.715 -2.074 -2.099 1.363 0.021 C8 N9 #9 C11 #11 H5L 3 10 1 5 0 116.690 0.531 -2.099 1.363 0.021 N9 C4 #4 N3 #3 C12 10 37 58 1 0 -0.642 0.001 0.000 6.000 0.000 N9 C8 #8 N7 #7 H6 10 3 10 28 0 176.609 0.022 0.000 3.495 1.291 O10 C8 #8 N7 #7 H6 7 3 10 28 0 -3.134 0.998 1.435 4.975 -0.454 O10 C8 #8 N9 #9 C11 7 3 10 1 0 0.816 -0.465 -0.319 6.294 -0.147 C12 N3 #3 C2 #2 H7 1 58 37 5 0 0.008 0.000 0.000 6.000 0.000 H2 C14 #14 N13 #13 H9 5 1 40 28 0 -52.092 -0.052 0.000 -0.097 0.203 H4 C14 #14 N13 #13 H9 5 1 40 28 0 66.747 -0.076 0.000 -0.097 0.203 H9 N13 #13 C14 #14 H4L 28 40 1 5 0 -170.565 0.010 0.000 -0.097 0.203 TOTAL TORSION STRAIN ENERGY = 4.0423 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -86.335 22.510 47.425 -24.915 -112.204 3.359 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.742 2.845 4.327 -1.482 -26.433 3.995 0.065 C5 #5 C2 #2 2.640 6.674 9.326 -2.652 5.643 4.193 0.068 C6 #6 N3 #3 2.778 2.310 3.607 -1.298 -7.582 3.975 0.064 N7 #7 N1 #1 3.674 -0.068 0.116 -0.184 22.683 3.816 0.072 N7 #7 C2 #2 4.015 -0.068 0.077 -0.145 -23.279 4.055 0.068 N7 #7 N3 #3 3.535 -0.053 0.172 -0.225 7.981 3.791 0.071 C8 #8 C2 #2 4.509 -0.052 0.019 -0.071 26.184 4.095 0.067 C8 #8 N3 #3 3.624 -0.056 0.143 -0.199 -9.821 3.846 0.068 C8 #8 C6 #6 3.611 0.014 0.318 -0.304 19.244 4.095 0.067 N9 #9 N1 #1 4.118 -0.060 0.027 -0.087 23.567 3.816 0.072 N9 #9 C2 #2 3.672 -0.025 0.235 -0.259 -16.634 4.055 0.068 N9 #9 C6 #6 3.562 0.022 0.338 -0.316 -13.487 4.055 0.068 O10 #10 C4 #4 3.476 0.003 0.267 -0.265 -19.245 3.916 0.061 O10 #10 C5 #5 3.438 0.020 0.304 -0.284 -4.761 3.916 0.061 C11 #11 C2 #2 4.544 -0.049 0.016 -0.065 11.303 4.075 0.067 C11 #11 N3 #3 3.224 0.129 0.540 -0.410 -4.794 3.819 0.068 C11 #11 C5 #5 3.649 -0.010 0.263 -0.273 2.364 4.075 0.067 C11 #11 N7 #7 3.629 -0.048 0.181 -0.229 -11.113 3.914 0.070 C11 #11 O10 #10 2.942 0.537 1.176 -0.639 -14.238 3.747 0.067 C12 #12 N1 #1 3.717 -0.066 0.105 -0.171 -20.004 3.843 0.069 C12 #12 C5 #5 3.735 -0.037 0.198 -0.235 3.757 4.075 0.067 C12 #12 C6 #6 4.234 -0.063 0.041 -0.104 15.510 4.075 0.067 C12 #12 C8 #8 4.469 -0.047 0.014 -0.061 24.741 3.961 0.068 C12 #12 N9 #9 3.123 0.435 1.040 -0.605 -18.276 3.914 0.070 C12 #12 C11 #11 3.155 0.392 0.963 -0.571 15.173 3.938 0.068 N13 #13 C2 #2 3.610 -0.002 0.288 -0.289 -30.810 4.055 0.068 N13 #13 N3 #3 4.172 -0.055 0.020 -0.076 14.354 3.791 0.071 N13 #13 C4 #4 3.690 -0.030 0.221 -0.251 -27.668 4.055 0.068 N13 #13 N7 #7 2.966 0.901 1.737 -0.837 39.260 3.890 0.072 N13 #13 C8 #8 4.312 -0.055 0.021 -0.077 -45.655 3.938 0.070 C14 #14 N1 #1 2.738 2.003 3.235 -1.231 -20.443 3.843 0.069 C14 #14 C2 #2 4.093 -0.066 0.063 -0.129 15.413 4.075 0.067 C14 #14 C5 #5 3.697 -0.026 0.225 -0.251 2.870 4.075 0.067 C14 #14 N7 #7 4.416 -0.049 0.014 -0.063 -15.013 3.914 0.070 H1 #15 C2 #2 3.129 0.081 0.253 -0.172 0.000 3.793 0.025 H1 #15 C4 #4 2.760 0.558 0.942 -0.384 0.000 3.793 0.025 H1 #15 N9 #9 3.114 0.014 0.157 -0.143 0.000 3.563 0.030 H1 #15 C11 #11 2.904 0.143 0.369 -0.226 0.000 3.599 0.028 H2 #16 C6 #6 3.334 0.007 0.121 -0.114 0.000 3.793 0.025 H3 #17 C2 #2 2.515 1.509 2.203 -0.694 0.000 3.793 0.025 H3 #17 C4 #4 3.351 0.004 0.114 -0.110 0.000 3.793 0.025 H4 #18 N1 #1 2.765 0.183 0.452 -0.268 0.000 3.450 0.032 H4 #18 C2 #2 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025 H4 #18 C5 #5 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025 H4 #18 C6 #6 2.739 0.613 1.016 -0.403 0.000 3.793 0.025 H5 #19 N3 #3 3.260 -0.030 0.058 -0.088 0.000 3.409 0.033 H5 #19 C4 #4 2.874 0.333 0.629 -0.296 0.000 3.793 0.025 H5 #19 C8 #8 3.218 0.003 0.124 -0.121 0.000 3.633 0.027 H5 #19 C12 #12 2.924 0.126 0.343 -0.216 0.000 3.599 0.028 H5 #19 H1 #15 2.314 0.196 0.413 -0.217 0.000 2.970 0.022 H6 #20 C4 #4 3.249 -0.028 0.056 -0.085 13.350 3.403 0.031 H6 #20 C6 #6 2.889 0.051 0.232 -0.182 12.853 3.403 0.031 H7 #21 C4 #4 3.280 0.021 0.147 -0.127 5.363 3.793 0.025 H7 #21 C5 #5 3.728 -0.024 0.031 -0.055 1.543 3.793 0.025 H7 #21 C6 #6 3.280 0.021 0.147 -0.127 4.600 3.793 0.025 H7 #21 C12 #12 2.618 0.640 1.080 -0.439 6.832 3.599 0.028 H7 #21 H3 #17 2.220 0.351 0.635 -0.284 0.000 2.970 0.022 H8 #22 C4 #4 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025 H8 #22 C8 #8 2.594 0.779 1.263 -0.484 0.000 3.633 0.027 H8 #22 O10 #10 2.544 0.353 0.728 -0.376 0.000 3.280 0.036 H9 #23 C5 #5 2.632 0.318 0.649 -0.331 4.345 3.403 0.031 H9 #23 H2 #16 2.353 0.042 0.171 -0.129 0.000 2.792 0.021 H9 #23 H4 #18 2.476 0.001 0.094 -0.092 0.000 2.792 0.021 H9 #23 H6 #20 2.515 -0.020 0.035 -0.055 19.160 2.614 0.022 H5L #24 N3 #3 3.268 -0.030 0.056 -0.086 0.000 3.409 0.033 H5L #24 C4 #4 2.876 0.331 0.626 -0.295 0.000 3.793 0.025 H5L #24 C5 #5 4.058 -0.021 0.010 -0.032 0.000 3.793 0.025 H5L #24 C8 #8 3.186 0.010 0.140 -0.129 0.000 3.633 0.027 H5L #24 C12 #12 2.951 0.105 0.309 -0.204 0.000 3.599 0.028 H5L #24 H1 #15 2.962 -0.022 0.022 -0.044 0.000 2.970 0.022 H1L #25 C2 #2 3.118 0.087 0.263 -0.175 0.000 3.793 0.025 H1L #25 C4 #4 2.766 0.546 0.925 -0.379 0.000 3.793 0.025 H1L #25 N9 #9 3.117 0.013 0.155 -0.142 0.000 3.563 0.030 H1L #25 C11 #11 2.894 0.152 0.384 -0.231 0.000 3.599 0.028 H1L #25 H5 #19 2.915 -0.021 0.027 -0.049 0.000 2.970 0.022 H1L #25 H5L #24 2.329 0.178 0.387 -0.209 0.000 2.970 0.022 H4L #26 N1 #1 2.689 0.290 0.611 -0.322 0.000 3.450 0.032 H4L #26 C2 #2 3.967 -0.023 0.014 -0.037 0.000 3.793 0.025 H4L #26 C5 #5 4.034 -0.022 0.011 -0.033 0.000 3.793 0.025 H4L #26 C6 #6 2.728 0.642 1.056 -0.414 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: S-METHYL N-METHYLTHIOBENZIMIDATE N-OXIDE 981051412 New Structure Name/Conformational Index: FAHYUI RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S O1 #2 OXN N1 #3 N2OX C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 C=N C8 #11 CR C9 #12 CR H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H81 #18 HC H82 #19 HC H83 #20 HC H91 #21 HC H92 #22 HC H93 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 O1 #2 32 N1 #3 67 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 3 C8 #11 1 C9 #12 1 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H81 #18 5 H82 #19 5 H83 #20 5 H91 #21 5 H92 #22 5 H93 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 O1 #2 -0.633 N1 #3 0.530 C1 #4 0.086 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C7 #10 0.059 C8 #11 0.230 C9 #12 0.099 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H6 #17 0.150 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 65.43371 Bond Stretching 1.56445 Angle Bending 10.44505 Out-of-Plane Bending 0.02015 Stretch-Bend 0.35080 Bond Torsion Rotatable Bonds 11.57926 Ring Bonds 0.01852 Total Torsion 11.59778 Nonbonded vdW Repulsion 47.14617 vdW Attraction -24.19859 Net vdW 22.94757 Electrostatic 18.50790 RMS gradient = 3.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C7 #10 15 3 0 1.742 1.748 -0.006 0.011 3.536 S1 #1 C8 #11 15 1 0 1.807 1.805 0.002 0.001 2.893 O1 #2 N1 #3 32 67 0 1.281 1.269 0.012 0.079 7.926 N1 #3 C7 #10 67 3 0 1.323 1.304 0.019 0.198 8.217 N1 #3 C9 #12 67 1 0 1.481 1.459 0.022 0.142 4.188 C1 #4 C2 #5 37 37 0 1.397 1.374 0.023 0.199 5.573 C1 #4 C6 #9 37 37 0 1.397 1.374 0.023 0.206 5.573 C1 #4 C7 #10 37 3 1 1.459 1.457 0.002 0.002 4.488 C2 #5 C3 #6 37 37 0 1.395 1.374 0.021 0.165 5.573 C2 #5 H2 #13 37 5 0 1.088 1.084 0.004 0.005 5.306 C3 #6 C4 #7 37 37 0 1.396 1.374 0.022 0.185 5.573 C3 #6 H3 #14 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #7 C5 #8 37 37 0 1.396 1.374 0.022 0.188 5.573 C4 #7 H4 #15 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #8 C6 #9 37 37 0 1.395 1.374 0.021 0.167 5.573 C5 #8 H5 #16 37 5 0 1.087 1.084 0.003 0.005 5.306 C6 #9 H6 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C8 #11 H81 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #11 H82 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #11 H83 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #12 H91 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #12 H92 #22 1 5 0 1.092 1.093 -0.001 0.000 4.766 C9 #12 H93 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.5644 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C7 S1 #1 C8 3 15 1 0 99.918 97.326 2.592 0.192 1.325 O1 N1 #3 C7 32 67 3 0 123.093 120.945 2.148 0.129 1.290 O1 N1 #3 C9 32 67 1 0 115.326 119.589 -4.263 0.506 1.233 C7 N1 #3 C9 3 67 1 0 121.581 120.683 0.898 0.017 0.982 C2 C1 #4 C6 37 37 37 0 120.763 119.977 0.786 0.009 0.669 C2 C1 #4 C7 37 37 3 1 119.505 114.475 5.030 0.427 0.798 C6 C1 #4 C7 37 37 3 1 119.730 114.475 5.255 0.465 0.798 C1 C2 #5 C3 37 37 37 0 119.468 119.977 -0.509 0.004 0.669 C1 C2 #5 H2 37 37 5 0 120.775 120.571 0.204 0.001 0.563 C3 C2 #5 H2 37 37 5 0 119.758 120.571 -0.813 0.008 0.563 C2 C3 #6 C4 37 37 37 0 120.037 119.977 0.060 0.000 0.669 C2 C3 #6 H3 37 37 5 0 119.972 120.571 -0.599 0.004 0.563 C4 C3 #6 H3 37 37 5 0 119.991 120.571 -0.580 0.004 0.563 C3 C4 #7 C5 37 37 37 0 120.243 119.977 0.266 0.001 0.669 C3 C4 #7 H4 37 37 5 0 119.842 120.571 -0.729 0.007 0.563 C5 C4 #7 H4 37 37 5 0 119.913 120.571 -0.658 0.005 0.563 C4 C5 #8 C6 37 37 37 0 120.044 119.977 0.067 0.000 0.669 C4 C5 #8 H5 37 37 5 0 119.860 120.571 -0.711 0.006 0.563 C6 C5 #8 H5 37 37 5 0 120.095 120.571 -0.476 0.003 0.563 C1 C6 #9 C5 37 37 37 0 119.440 119.977 -0.537 0.004 0.669 C1 C6 #9 H6 37 37 5 0 121.019 120.571 0.448 0.002 0.563 C5 C6 #9 H6 37 37 5 0 119.536 120.571 -1.035 0.013 0.563 S1 C7 #10 N1 15 3 67 0 116.103 102.583 13.520 5.106 1.407 S1 C7 #10 C1 15 3 37 1 118.993 113.305 5.688 0.706 1.037 N1 C7 #10 C1 67 3 37 1 124.882 114.460 10.422 2.393 1.084 S1 C8 #11 H81 15 1 5 0 110.304 109.609 0.695 0.006 0.576 S1 C8 #11 H82 15 1 5 0 111.284 109.609 1.675 0.035 0.576 S1 C8 #11 H83 15 1 5 0 109.163 109.609 -0.446 0.003 0.576 H81 C8 #11 H82 5 1 5 0 109.165 108.836 0.329 0.001 0.516 H81 C8 #11 H83 5 1 5 0 108.486 108.836 -0.350 0.001 0.516 H82 C8 #11 H83 5 1 5 0 108.373 108.836 -0.463 0.002 0.516 N1 C9 #12 H91 67 1 5 0 108.967 106.474 2.493 0.098 0.732 N1 C9 #12 H92 67 1 5 0 108.584 106.474 2.110 0.070 0.732 N1 C9 #12 H93 67 1 5 0 109.335 106.474 2.861 0.129 0.732 H91 C9 #12 H92 5 1 5 0 109.401 108.836 0.565 0.004 0.516 H91 C9 #12 H93 5 1 5 0 108.960 108.836 0.124 0.000 0.516 H92 C9 #12 H93 5 1 5 0 111.556 108.836 2.720 0.082 0.516 TOTAL ANGLE STRAIN ENERGY = 10.4451 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C7 S1 #1 C8 3 15 1 0 99.918 2.592 -0.006 -0.013 0.300 C8 S1 #1 C7 1 15 3 0 99.918 2.592 0.002 0.004 0.300 O1 N1 #3 C7 32 67 3 0 123.093 2.148 0.012 0.019 0.300 C7 N1 #3 O1 3 67 32 0 123.093 2.148 0.019 0.030 0.300 O1 N1 #3 C9 32 67 1 0 115.326 -4.263 0.012 -0.038 0.300 C9 N1 #3 O1 1 67 32 0 115.326 -4.263 0.022 -0.071 0.300 C7 N1 #3 C9 3 67 1 0 121.581 0.898 0.019 0.013 0.300 C9 N1 #3 C7 1 67 3 0 121.581 0.898 0.022 0.015 0.300 C2 C1 #4 C6 37 37 37 0 120.763 0.786 0.023 -0.018 -0.411 C6 C1 #4 C2 37 37 37 0 120.763 0.786 0.023 -0.019 -0.411 C2 C1 #4 C7 37 37 3 1 119.505 5.030 0.023 0.062 0.217 C7 C1 #4 C2 3 37 37 1 119.505 5.030 0.002 0.006 0.179 C6 C1 #4 C7 37 37 3 1 119.730 5.255 0.023 0.066 0.217 C7 C1 #4 C6 3 37 37 1 119.730 5.255 0.002 0.006 0.179 C1 C2 #5 C3 37 37 37 0 119.468 -0.509 0.023 0.012 -0.411 C3 C2 #5 C1 37 37 37 0 119.468 -0.509 0.021 0.011 -0.411 C1 C2 #5 H2 37 37 5 0 120.775 0.204 0.023 0.003 0.250 H2 C2 #5 C1 5 37 37 0 120.775 0.204 0.004 0.001 0.279 C3 C2 #5 H2 37 37 5 0 119.758 -0.813 0.021 -0.011 0.250 H2 C2 #5 C3 5 37 37 0 119.758 -0.813 0.004 -0.002 0.279 C2 C3 #6 C4 37 37 37 0 120.037 0.060 0.021 -0.001 -0.411 C4 C3 #6 C2 37 37 37 0 120.037 0.060 0.022 -0.001 -0.411 C2 C3 #6 H3 37 37 5 0 119.972 -0.599 0.021 -0.008 0.250 H3 C3 #6 C2 5 37 37 0 119.972 -0.599 0.003 -0.001 0.279 C4 C3 #6 H3 37 37 5 0 119.991 -0.580 0.022 -0.008 0.250 H3 C3 #6 C4 5 37 37 0 119.991 -0.580 0.003 -0.001 0.279 C3 C4 #7 C5 37 37 37 0 120.243 0.266 0.022 -0.006 -0.411 C5 C4 #7 C3 37 37 37 0 120.243 0.266 0.022 -0.006 -0.411 C3 C4 #7 H4 37 37 5 0 119.842 -0.729 0.022 -0.010 0.250 H4 C4 #7 C3 5 37 37 0 119.842 -0.729 0.004 -0.002 0.279 C5 C4 #7 H4 37 37 5 0 119.913 -0.658 0.022 -0.009 0.250 H4 C4 #7 C5 5 37 37 0 119.913 -0.658 0.004 -0.002 0.279 C4 C5 #8 C6 37 37 37 0 120.044 0.067 0.022 -0.002 -0.411 C6 C5 #8 C4 37 37 37 0 120.044 0.067 0.021 -0.001 -0.411 C4 C5 #8 H5 37 37 5 0 119.860 -0.711 0.022 -0.010 0.250 H5 C5 #8 C4 5 37 37 0 119.860 -0.711 0.003 -0.002 0.279 C6 C5 #8 H5 37 37 5 0 120.095 -0.476 0.021 -0.006 0.250 H5 C5 #8 C6 5 37 37 0 120.095 -0.476 0.003 -0.001 0.279 C1 C6 #9 C5 37 37 37 0 119.440 -0.537 0.023 0.013 -0.411 C5 C6 #9 C1 37 37 37 0 119.440 -0.537 0.021 0.012 -0.411 C1 C6 #9 H6 37 37 5 0 121.019 0.448 0.023 0.007 0.250 H6 C6 #9 C1 5 37 37 0 121.019 0.448 0.003 0.001 0.279 C5 C6 #9 H6 37 37 5 0 119.536 -1.035 0.021 -0.014 0.250 H6 C6 #9 C5 5 37 37 0 119.536 -1.035 0.003 -0.002 0.279 S1 C7 #10 N1 15 3 67 0 116.103 13.520 -0.006 -0.110 0.500 N1 C7 #10 S1 67 3 15 0 116.103 13.520 0.019 0.190 0.300 S1 C7 #10 C1 15 3 37 2 118.993 5.688 -0.006 -0.046 0.500 C1 C7 #10 S1 37 3 15 2 118.993 5.688 0.002 0.011 0.300 N1 C7 #10 C1 67 3 37 1 124.882 10.422 0.019 0.147 0.300 C1 C7 #10 N1 37 3 67 1 124.882 10.422 0.002 0.019 0.300 S1 C8 #11 H81 15 1 5 0 110.304 0.695 0.002 0.001 0.255 H81 C8 #11 S1 5 1 15 0 110.304 0.695 0.000 0.000 0.018 S1 C8 #11 H82 15 1 5 0 111.284 1.675 0.002 0.002 0.255 H82 C8 #11 S1 5 1 15 0 111.284 1.675 0.000 0.000 0.018 S1 C8 #11 H83 15 1 5 0 109.163 -0.446 0.002 -0.001 0.255 H83 C8 #11 S1 5 1 15 0 109.163 -0.446 0.000 0.000 0.018 H81 C8 #11 H82 5 1 5 0 109.165 0.329 0.000 0.000 0.115 H82 C8 #11 H81 5 1 5 0 109.165 0.329 0.000 0.000 0.115 H81 C8 #11 H83 5 1 5 0 108.486 -0.350 0.000 0.000 0.115 H83 C8 #11 H81 5 1 5 0 108.486 -0.350 0.000 0.000 0.115 H82 C8 #11 H83 5 1 5 0 108.373 -0.463 0.000 0.000 0.115 H83 C8 #11 H82 5 1 5 0 108.373 -0.463 0.000 0.000 0.115 N1 C9 #12 H91 67 1 5 0 108.967 2.493 0.022 0.042 0.300 H91 C9 #12 N1 5 1 67 0 108.967 2.493 0.001 0.000 0.100 N1 C9 #12 H92 67 1 5 0 108.584 2.110 0.022 0.035 0.300 H92 C9 #12 N1 5 1 67 0 108.584 2.110 -0.001 -0.001 0.100 N1 C9 #12 H93 67 1 5 0 109.335 2.861 0.022 0.048 0.300 H93 C9 #12 N1 5 1 67 0 109.335 2.861 -0.001 0.000 0.100 H91 C9 #12 H92 5 1 5 0 109.401 0.565 0.001 0.000 0.115 H92 C9 #12 H91 5 1 5 0 109.401 0.565 -0.001 0.000 0.115 H91 C9 #12 H93 5 1 5 0 108.960 0.124 0.001 0.000 0.115 H93 C9 #12 H91 5 1 5 0 108.960 0.124 -0.001 0.000 0.115 H92 C9 #12 H93 5 1 5 0 111.556 2.720 -0.001 -0.001 0.115 H93 C9 #12 H92 5 1 5 0 111.556 2.720 -0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3508 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C7 C9 #12 32 67 3 1 -0.101 0.000 0.070 O1 N1 C9 C7 #10 32 67 1 3 0.093 0.000 0.070 C7 N1 C9 O1 #2 3 67 1 32 -0.099 0.000 0.070 C2 C1 C6 C7 #10 37 37 37 3 -0.451 0.000 0.027 C2 C1 C7 C6 #9 37 37 3 37 0.446 0.000 0.027 C6 C1 C7 C2 #5 37 37 3 37 -0.447 0.000 0.027 C1 C2 C3 H2 #13 37 37 37 5 0.117 0.000 0.015 C1 C2 H2 C3 #6 37 37 5 37 -0.119 0.000 0.015 C3 C2 H2 C1 #4 37 37 5 37 0.118 0.000 0.015 C2 C3 C4 H3 #14 37 37 37 5 0.282 0.000 0.015 C2 C3 H3 C4 #7 37 37 5 37 -0.282 0.000 0.015 C4 C3 H3 C2 #5 37 37 5 37 0.282 0.000 0.015 C3 C4 C5 H4 #15 37 37 37 5 0.442 0.000 0.015 C3 C4 H4 C5 #8 37 37 5 37 -0.440 0.000 0.015 C5 C4 H4 C3 #6 37 37 5 37 0.441 0.000 0.015 C4 C5 C6 H5 #16 37 37 37 5 0.369 0.000 0.015 C4 C5 H5 C6 #9 37 37 5 37 -0.368 0.000 0.015 C6 C5 H5 C4 #7 37 37 5 37 0.369 0.000 0.015 C1 C6 C5 H6 #17 37 37 37 5 -0.637 0.000 0.015 C1 C6 H6 C5 #8 37 37 5 37 0.647 0.000 0.015 C5 C6 H6 C1 #4 37 37 5 37 -0.638 0.000 0.015 S1 C7 N1 C1 #4 15 3 67 37 -1.429 0.006 0.130 S1 C7 C1 N1 #3 15 3 37 67 1.467 0.006 0.130 N1 C7 C1 S1 #1 67 3 37 15 -1.564 0.007 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0202 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C7 #10 N1 #3 O1 15 3 67 32 0 -3.241 0.038 0.000 12.000 0.000 S1 C7 #10 N1 #3 C9 15 3 67 1 0 176.877 0.036 0.000 12.000 0.000 S1 C7 #10 C1 #4 C2 15 3 37 37 1 -68.593 2.167 0.000 2.500 0.000 S1 C7 #10 C1 #4 C6 15 3 37 37 1 110.894 2.182 0.000 2.500 0.000 O1 N1 #3 C7 #10 C1 32 67 3 37 0 178.501 0.008 0.000 12.000 0.000 O1 N1 #3 C9 #12 H91 32 67 1 5 0 11.475 0.000 0.000 0.000 0.000 O1 N1 #3 C9 #12 H92 32 67 1 5 0 -107.612 0.000 0.000 0.000 0.000 O1 N1 #3 C9 #12 H93 32 67 1 5 0 130.467 0.000 0.000 0.000 0.000 N1 C7 #10 S1 #1 C8 67 3 15 1 0 76.766 1.348 0.000 1.423 0.000 N1 C7 #10 C1 #4 C2 67 3 37 37 1 109.618 2.218 0.000 2.500 0.000 N1 C7 #10 C1 #4 C6 67 3 37 37 1 -70.895 2.232 0.000 2.500 0.000 C1 C2 #5 C3 #6 C4 37 37 37 37 0 -0.274 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 H3 37 37 37 5 0 -179.949 0.000 0.000 7.000 0.000 C1 C6 #9 C5 #8 C4 37 37 37 37 0 0.261 0.000 0.000 7.000 0.000 C1 C6 #9 C5 #8 H5 37 37 37 5 0 179.835 0.000 0.000 7.000 0.000 C1 C7 #10 S1 #1 C8 37 3 15 1 2 -104.868 1.329 0.000 1.423 0.000 C1 C7 #10 N1 #3 C9 37 3 67 1 0 -1.381 0.007 0.000 12.000 0.000 C2 C1 #4 C6 #9 C5 37 37 37 37 0 -0.798 0.001 0.000 7.000 0.000 C2 C1 #4 C6 #9 H6 37 37 37 5 0 178.459 0.005 0.000 7.000 0.000 C2 C3 #6 C4 #7 C5 37 37 37 37 0 -0.255 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 H4 37 37 37 5 0 -179.745 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 C6 37 37 37 37 0 0.805 0.001 0.000 7.000 0.000 C3 C2 #5 C1 #4 C7 37 37 37 3 0 -179.714 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.261 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H5 37 37 37 5 0 -179.314 0.001 0.000 7.000 0.000 C4 C3 #6 C2 #5 H2 37 37 37 5 0 179.591 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 H6 37 37 37 5 0 -179.007 0.002 0.000 7.000 0.000 C5 C4 #7 C3 #6 H3 37 37 37 5 0 179.420 0.001 0.000 7.000 0.000 C5 C6 #9 C1 #4 C7 37 37 37 3 0 179.721 0.000 0.000 7.000 0.000 C6 C1 #4 C2 #5 H2 37 37 37 5 0 -179.059 0.002 0.000 7.000 0.000 C6 C5 #8 C4 #7 H4 37 37 37 5 0 179.751 0.000 0.000 7.000 0.000 C7 S1 #1 C8 #11 H81 3 15 1 5 0 56.781 0.003 0.000 0.000 0.400 C7 S1 #1 C8 #11 H82 3 15 1 5 0 -64.537 0.006 0.000 0.000 0.400 C7 S1 #1 C8 #11 H83 3 15 1 5 0 175.892 0.005 0.000 0.000 0.400 C7 N1 #3 C9 #12 H91 3 67 1 5 0 -168.635 0.000 0.000 0.000 0.000 C7 N1 #3 C9 #12 H92 3 67 1 5 0 72.279 0.000 0.000 0.000 0.000 C7 N1 #3 C9 #12 H93 3 67 1 5 0 -49.643 0.000 0.000 0.000 0.000 C7 C1 #4 C2 #5 H2 3 37 37 5 0 0.423 0.000 0.000 7.000 0.000 C7 C1 #4 C6 #9 H6 3 37 37 5 0 -1.022 0.002 0.000 7.000 0.000 H2 C2 #5 C3 #6 H3 5 37 37 5 0 -0.084 0.000 0.000 7.000 0.000 H3 C3 #6 C4 #7 H4 5 37 37 5 0 -0.071 0.000 0.000 7.000 0.000 H4 C4 #7 C5 #8 H5 5 37 37 5 0 0.176 0.000 0.000 7.000 0.000 H5 C5 #8 C6 #9 H6 5 37 37 5 0 0.567 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 11.5978 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 53.035 22.948 47.146 -24.199 18.508 11.579 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 2.832 4.585 7.100 -2.515 20.294 4.075 0.120 C1 #4 O1 #2 3.649 -0.041 0.177 -0.218 -3.674 3.955 0.064 C2 #5 S1 #1 3.376 1.028 2.286 -1.258 4.046 4.286 0.134 C2 #5 N1 #3 3.460 0.079 0.444 -0.365 -5.641 4.035 0.067 C3 #6 S1 #1 4.658 -0.109 0.045 -0.155 3.925 4.286 0.134 C4 #7 C1 #4 2.781 4.160 6.072 -1.913 -1.138 4.193 0.068 C5 #8 S1 #1 4.938 -0.084 0.021 -0.105 3.705 4.286 0.134 C5 #8 N1 #3 4.504 -0.049 0.016 -0.065 -5.797 4.035 0.067 C5 #8 C2 #5 2.797 3.926 5.767 -1.841 1.968 4.193 0.068 C6 #9 S1 #1 3.754 0.055 0.689 -0.634 3.644 4.286 0.134 C6 #9 O1 #2 4.384 -0.049 0.017 -0.065 7.112 3.955 0.064 C6 #9 N1 #3 3.201 0.460 1.063 -0.603 -6.090 4.035 0.067 C6 #9 C3 #6 2.798 3.922 5.762 -1.840 1.968 4.193 0.068 C7 #10 C3 #6 3.745 -0.035 0.205 -0.240 -0.579 4.095 0.067 C7 #10 C4 #7 4.240 -0.064 0.043 -0.107 -0.683 4.095 0.067 C7 #10 C5 #8 3.747 -0.035 0.204 -0.239 -0.579 4.095 0.067 C8 #11 O1 #2 3.202 0.133 0.550 -0.417 -14.868 3.795 0.069 C8 #11 N1 #3 3.249 0.175 0.625 -0.450 9.204 3.891 0.070 C8 #11 C1 #4 3.686 -0.023 0.233 -0.256 1.322 4.075 0.067 C8 #11 C2 #5 4.686 -0.042 0.011 -0.053 -2.419 4.075 0.067 C8 #11 C6 #9 4.117 -0.066 0.058 -0.124 -2.749 4.075 0.067 C9 #12 S1 #1 4.023 -0.121 0.208 -0.329 -2.246 4.180 0.128 C9 #12 C1 #4 2.934 1.716 2.829 -1.113 0.712 4.075 0.067 C9 #12 C2 #5 3.836 -0.055 0.142 -0.197 -1.269 4.075 0.067 C9 #12 C5 #8 4.395 -0.056 0.025 -0.081 -1.109 4.075 0.067 C9 #12 C6 #9 3.308 0.304 0.820 -0.516 -1.469 4.075 0.067 H2 #13 S1 #1 3.253 0.137 0.440 -0.304 -5.596 3.929 0.044 H2 #13 N1 #3 3.609 -0.030 0.023 -0.052 7.216 3.526 0.030 H2 #13 C4 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H2 #13 C5 #8 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H2 #13 C6 #9 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025 H2 #13 C7 #10 2.693 0.498 0.879 -0.381 0.801 3.633 0.027 H3 #14 C1 #4 3.398 -0.004 0.097 -0.101 0.934 3.793 0.025 H3 #14 C5 #8 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #14 C6 #9 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H3 #14 H2 #13 2.478 0.055 0.196 -0.140 2.217 2.970 0.022 H4 #15 C1 #4 3.868 -0.024 0.019 -0.043 1.096 3.793 0.025 H4 #15 C2 #5 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H4 #15 C6 #9 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #15 H3 #14 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H5 #16 C1 #4 3.399 -0.004 0.096 -0.100 0.934 3.793 0.025 H5 #16 C2 #5 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H5 #16 C3 #6 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H5 #16 H4 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H6 #17 S1 #1 3.921 -0.045 0.046 -0.090 -4.654 3.929 0.044 H6 #17 N1 #3 3.163 -0.006 0.118 -0.124 8.218 3.526 0.030 H6 #17 C2 #5 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H6 #17 C3 #6 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H6 #17 C4 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H6 #17 C7 #10 2.702 0.477 0.850 -0.373 0.798 3.633 0.027 H6 #17 C8 #11 3.823 -0.025 0.013 -0.038 2.958 3.599 0.028 H6 #17 C9 #12 3.252 -0.009 0.099 -0.109 1.493 3.599 0.028 H6 #17 H5 #16 2.476 0.056 0.197 -0.141 2.219 2.970 0.022 H81 #18 N1 #3 3.547 -0.030 0.028 -0.059 0.000 3.526 0.030 H81 #18 C1 #4 3.457 -0.012 0.078 -0.090 0.000 3.793 0.025 H81 #18 C6 #9 3.540 -0.019 0.059 -0.077 0.000 3.793 0.025 H81 #18 C7 #10 2.872 0.199 0.451 -0.252 0.000 3.633 0.027 H81 #18 H6 #17 3.138 -0.019 0.011 -0.030 0.000 2.970 0.022 H82 #19 O1 #2 2.656 0.259 0.580 -0.321 0.000 3.368 0.034 H82 #19 N1 #3 3.019 0.038 0.205 -0.167 0.000 3.526 0.030 H82 #19 C7 #10 2.957 0.119 0.328 -0.209 0.000 3.633 0.027 H83 #20 C7 #10 3.691 -0.027 0.022 -0.049 0.000 3.633 0.027 H91 #21 O1 #2 2.398 1.010 1.629 -0.619 0.000 3.368 0.034 H91 #21 C1 #4 3.993 -0.022 0.013 -0.035 0.000 3.793 0.025 H91 #21 C7 #10 3.320 -0.014 0.085 -0.099 0.000 3.633 0.027 H92 #22 O1 #2 2.964 0.009 0.167 -0.158 0.000 3.368 0.034 H92 #22 C1 #4 3.049 0.134 0.337 -0.203 0.000 3.793 0.025 H92 #22 C5 #8 3.970 -0.023 0.014 -0.036 0.000 3.793 0.025 H92 #22 C6 #9 2.935 0.248 0.508 -0.259 0.000 3.793 0.025 H92 #22 C7 #10 2.827 0.255 0.535 -0.279 0.000 3.633 0.027 H92 #22 H6 #17 2.616 0.005 0.104 -0.099 0.000 2.970 0.022 H93 #23 S1 #1 4.334 -0.034 0.012 -0.047 0.000 3.929 0.044 H93 #23 O1 #2 3.109 -0.022 0.094 -0.116 0.000 3.368 0.034 H93 #23 C1 #4 2.776 0.521 0.891 -0.370 0.000 3.793 0.025 H93 #23 C2 #5 3.318 0.011 0.129 -0.117 0.000 3.793 0.025 H93 #23 C6 #9 3.287 0.019 0.143 -0.125 0.000 3.793 0.025 H93 #23 C7 #10 2.694 0.496 0.876 -0.380 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-METHYL-6-PHENYL-1,2,3-OXATHIAZIN-4(3H)-ONE 2,2-DIOXIDE 981051412 New Structure Name/Conformational Index: FAHZET RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO3 O1 #2 OSO2 O2 #3 O=CN O3 #4 O2S O4 #5 O2S N1 #6 NSO3 C1 #7 C=C C2 #8 C=C C3 #9 C=ON C4 #10 CR C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HNSO H7 #23 HC H8 #24 HC H9 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 6 O2 #3 7 O3 #4 32 O4 #5 32 N1 #6 43 C1 #7 2 C2 #8 2 C3 #9 3 C4 #10 1 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 28 H7 #23 5 H8 #24 5 H9 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.622 O1 #2 -0.260 O2 #3 -0.570 O3 #4 -0.650 O4 #5 -0.650 N1 #6 -0.794 C1 #7 0.048 C2 #8 -0.124 C3 #9 0.792 C4 #10 0.138 C5 #11 0.028 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.420 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -142.34475 Bond Stretching 3.61629 Angle Bending 4.82010 Out-of-Plane Bending 0.01589 Stretch-Bend 0.31006 Bond Torsion Rotatable Bonds 5.74402 Ring Bonds 3.16527 Total Torsion 8.90929 Nonbonded vdW Repulsion 49.55166 vdW Attraction -26.19784 Net vdW 23.35382 Electrostatic -183.37018 RMS gradient = 3.45E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 6 0 1.620 1.630 -0.010 0.037 5.326 S1 #1 O3 #4 18 32 0 1.446 1.450 -0.004 0.010 10.748 S1 #1 O4 #5 18 32 0 1.445 1.450 -0.005 0.016 10.748 S1 #1 N1 #6 18 43 0 1.645 1.710 -0.065 1.144 3.301 O1 #2 C1 #7 6 2 0 1.377 1.373 0.004 0.008 5.520 O2 #3 C3 #9 7 3 0 1.221 1.222 -0.001 0.000 12.950 N1 #6 C3 #9 43 3 0 1.387 1.420 -0.033 0.408 4.928 N1 #6 H6 #22 43 28 0 1.013 1.028 -0.015 0.099 6.265 C1 #7 C2 #8 2 2 0 1.349 1.333 0.016 0.164 9.505 C1 #7 C5 #11 2 37 1 1.468 1.449 0.019 0.128 5.007 C2 #8 C3 #9 2 3 1 1.492 1.468 0.024 0.177 4.565 C2 #8 C4 #10 2 1 0 1.505 1.482 0.023 0.165 4.539 C4 #10 H7 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #10 H8 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #10 H9 #25 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #11 C6 #12 37 37 0 1.401 1.374 0.027 0.268 5.573 C5 #11 C10 #16 37 37 0 1.401 1.374 0.027 0.274 5.573 C6 #12 C7 #13 37 37 0 1.396 1.374 0.022 0.186 5.573 C6 #12 H1 #17 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #13 C8 #14 37 37 0 1.394 1.374 0.020 0.158 5.573 C7 #13 H2 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #14 C9 #15 37 37 0 1.394 1.374 0.020 0.160 5.573 C8 #14 H3 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #15 C10 #16 37 37 0 1.396 1.374 0.022 0.186 5.573 C9 #15 H4 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #16 H5 #21 37 5 0 1.088 1.084 0.004 0.005 5.306 TOTAL BOND STRAIN ENERGY = 3.6163 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O3 6 18 32 0 108.585 108.063 0.522 0.011 1.837 O1 S1 #1 O4 6 18 32 0 108.756 108.063 0.693 0.019 1.837 O1 S1 #1 N1 6 18 43 0 103.590 103.815 -0.225 0.002 1.644 O3 S1 #1 O4 32 18 32 0 121.050 120.924 0.126 0.001 1.569 O3 S1 #1 N1 32 18 43 0 106.817 108.548 -1.731 0.104 1.569 O4 S1 #1 N1 32 18 43 0 106.658 108.548 -1.890 0.125 1.569 S1 O1 #2 C1 18 6 2 0 120.644 117.169 3.475 0.353 1.365 S1 N1 #6 C3 18 43 3 0 122.884 121.488 1.396 0.043 1.011 S1 N1 #6 H6 18 43 28 0 115.483 116.881 -1.398 0.027 0.628 C3 N1 #6 H6 3 43 28 0 117.644 117.464 0.180 0.000 0.626 O1 C1 #7 C2 6 2 2 0 124.958 121.267 3.691 0.325 1.117 O1 C1 #7 C5 6 2 37 1 112.016 114.441 -2.425 0.157 1.198 C2 C1 #7 C5 2 2 37 1 123.025 117.508 5.517 0.384 0.598 C1 C2 #8 C3 2 2 3 1 120.893 111.297 9.596 1.027 0.545 C1 C2 #8 C4 2 2 1 0 125.450 122.141 3.309 0.158 0.672 C3 C2 #8 C4 3 2 1 1 113.654 116.104 -2.450 0.093 0.698 O2 C3 #9 N1 7 3 43 0 119.761 124.549 -4.788 0.604 1.163 O2 C3 #9 C2 7 3 2 1 122.197 122.623 -0.426 0.004 0.936 N1 C3 #9 C2 43 3 2 1 118.024 111.169 6.855 1.084 1.105 C2 C4 #10 H7 2 1 5 0 113.440 110.292 3.148 0.134 0.632 C2 C4 #10 H8 2 1 5 0 110.245 110.292 -0.047 0.000 0.632 C2 C4 #10 H9 2 1 5 0 110.311 110.292 0.019 0.000 0.632 H7 C4 #10 H8 5 1 5 0 107.543 108.836 -1.293 0.019 0.516 H7 C4 #10 H9 5 1 5 0 106.641 108.836 -2.195 0.055 0.516 H8 C4 #10 H9 5 1 5 0 108.470 108.836 -0.366 0.002 0.516 C1 C5 #11 C6 2 37 37 1 119.905 119.695 0.210 0.001 0.712 C1 C5 #11 C10 2 37 37 1 120.639 119.695 0.944 0.014 0.712 C6 C5 #11 C10 37 37 37 0 119.454 119.977 -0.523 0.004 0.669 C5 C6 #12 C7 37 37 37 0 120.200 119.977 0.223 0.001 0.669 C5 C6 #12 H1 37 37 5 0 120.534 120.571 -0.037 0.000 0.563 C7 C6 #12 H1 37 37 5 0 119.266 120.571 -1.305 0.021 0.563 C6 C7 #13 C8 37 37 37 0 120.046 119.977 0.069 0.000 0.669 C6 C7 #13 H2 37 37 5 0 119.961 120.571 -0.610 0.005 0.563 C8 C7 #13 H2 37 37 5 0 119.992 120.571 -0.579 0.004 0.563 C7 C8 #14 C9 37 37 37 0 120.061 119.977 0.084 0.000 0.669 C7 C8 #14 H3 37 37 5 0 119.954 120.571 -0.617 0.005 0.563 C9 C8 #14 H3 37 37 5 0 119.985 120.571 -0.586 0.004 0.563 C8 C9 #15 C10 37 37 37 0 120.041 119.977 0.064 0.000 0.669 C8 C9 #15 H4 37 37 5 0 119.943 120.571 -0.628 0.005 0.563 C10 C9 #15 H4 37 37 5 0 120.015 120.571 -0.556 0.004 0.563 C5 C10 #16 C9 37 37 37 0 120.195 119.977 0.218 0.001 0.669 C5 C10 #16 H5 37 37 5 0 120.589 120.571 0.018 0.000 0.563 C9 C10 #16 H5 37 37 5 0 119.215 120.571 -1.356 0.023 0.563 TOTAL ANGLE STRAIN ENERGY = 4.8201 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O3 6 18 32 0 108.585 0.522 -0.010 -0.002 0.123 O3 S1 #1 O1 32 18 6 0 108.585 0.522 -0.004 -0.002 0.369 O1 S1 #1 O4 6 18 32 0 108.756 0.693 -0.010 -0.002 0.123 O4 S1 #1 O1 32 18 6 0 108.756 0.693 -0.005 -0.003 0.369 O1 S1 #1 N1 6 18 43 0 103.590 -0.225 -0.010 0.002 0.300 N1 S1 #1 O1 43 18 6 0 103.590 -0.225 -0.065 0.011 0.300 O3 S1 #1 O4 32 18 32 0 121.050 0.126 -0.004 0.000 0.404 O4 S1 #1 O3 32 18 32 0 121.050 0.126 -0.005 -0.001 0.404 O3 S1 #1 N1 32 18 43 0 106.817 -1.731 -0.004 0.006 0.384 N1 S1 #1 O3 43 18 32 0 106.817 -1.731 -0.065 0.079 0.281 O4 S1 #1 N1 32 18 43 0 106.658 -1.890 -0.005 0.008 0.384 N1 S1 #1 O4 43 18 32 0 106.658 -1.890 -0.065 0.087 0.281 S1 O1 #2 C1 18 6 2 0 120.644 3.475 -0.010 -0.043 0.500 C1 O1 #2 S1 2 6 18 0 120.644 3.475 0.004 0.012 0.300 S1 N1 #6 C3 18 43 3 0 122.884 1.396 -0.065 -0.114 0.500 C3 N1 #6 S1 3 43 18 0 122.884 1.396 -0.033 -0.035 0.300 S1 N1 #6 H6 18 43 28 0 115.483 -1.398 -0.065 0.080 0.350 H6 N1 #6 S1 28 43 18 0 115.483 -1.398 -0.015 0.003 0.050 C3 N1 #6 H6 3 43 28 0 117.644 0.180 -0.033 -0.004 0.300 H6 N1 #6 C3 28 43 3 0 117.644 0.180 -0.015 -0.001 0.100 O1 C1 #7 C2 6 2 2 0 124.958 3.691 0.004 0.024 0.576 C2 C1 #7 O1 2 2 6 0 124.958 3.691 0.016 0.017 0.118 O1 C1 #7 C5 6 2 37 2 112.016 -2.425 0.004 -0.008 0.300 C5 C1 #7 O1 37 2 6 2 112.016 -2.425 0.019 -0.035 0.300 C2 C1 #7 C5 2 2 37 2 123.025 5.517 0.016 0.031 0.143 C5 C1 #7 C2 37 2 2 2 123.025 5.517 0.019 0.046 0.172 C1 C2 #8 C3 2 2 3 2 120.893 9.596 0.016 0.059 0.155 C3 C2 #8 C1 3 2 2 2 120.893 9.596 0.024 0.064 0.112 C1 C2 #8 C4 2 2 1 0 125.450 3.309 0.016 0.027 0.207 C4 C2 #8 C1 1 2 2 0 125.450 3.309 0.023 0.039 0.203 C3 C2 #8 C4 3 2 1 2 113.654 -2.450 0.024 -0.043 0.292 C4 C2 #8 C3 1 2 3 2 113.654 -2.450 0.023 -0.035 0.244 O2 C3 #9 N1 7 3 43 0 119.761 -4.788 -0.001 0.002 0.300 N1 C3 #9 O2 43 3 7 0 119.761 -4.788 -0.033 0.118 0.300 O2 C3 #9 C2 7 3 2 1 122.197 -0.426 -0.001 0.000 0.794 C2 C3 #9 O2 2 3 7 1 122.197 -0.426 0.024 -0.005 0.214 N1 C3 #9 C2 43 3 2 1 118.024 6.855 -0.033 -0.170 0.300 C2 C3 #9 N1 2 3 43 1 118.024 6.855 0.024 0.123 0.300 C2 C4 #10 H7 2 1 5 0 113.440 3.148 0.023 0.043 0.234 H7 C4 #10 C2 5 1 2 0 113.440 3.148 0.000 0.000 0.088 C2 C4 #10 H8 2 1 5 0 110.245 -0.047 0.023 -0.001 0.234 H8 C4 #10 C2 5 1 2 0 110.245 -0.047 0.002 0.000 0.088 C2 C4 #10 H9 2 1 5 0 110.311 0.019 0.023 0.000 0.234 H9 C4 #10 C2 5 1 2 0 110.311 0.019 0.003 0.000 0.088 H7 C4 #10 H8 5 1 5 0 107.543 -1.293 0.000 0.000 0.115 H8 C4 #10 H7 5 1 5 0 107.543 -1.293 0.002 -0.001 0.115 H7 C4 #10 H9 5 1 5 0 106.641 -2.195 0.000 0.000 0.115 H9 C4 #10 H7 5 1 5 0 106.641 -2.195 0.003 -0.002 0.115 H8 C4 #10 H9 5 1 5 0 108.470 -0.366 0.002 0.000 0.115 H9 C4 #10 H8 5 1 5 0 108.470 -0.366 0.003 0.000 0.115 C1 C5 #11 C6 2 37 37 1 119.905 0.210 0.019 0.003 0.321 C6 C5 #11 C1 37 37 2 1 119.905 0.210 0.027 0.003 0.235 C1 C5 #11 C10 2 37 37 1 120.639 0.944 0.019 0.015 0.321 C10 C5 #11 C1 37 37 2 1 120.639 0.944 0.027 0.015 0.235 C6 C5 #11 C10 37 37 37 0 119.454 -0.523 0.027 0.014 -0.411 C10 C5 #11 C6 37 37 37 0 119.454 -0.523 0.027 0.014 -0.411 C5 C6 #12 C7 37 37 37 0 120.200 0.223 0.027 -0.006 -0.411 C7 C6 #12 C5 37 37 37 0 120.200 0.223 0.022 -0.005 -0.411 C5 C6 #12 H1 37 37 5 0 120.534 -0.037 0.027 -0.001 0.250 H1 C6 #12 C5 5 37 37 0 120.534 -0.037 0.004 0.000 0.279 C7 C6 #12 H1 37 37 5 0 119.266 -1.305 0.022 -0.018 0.250 H1 C6 #12 C7 5 37 37 0 119.266 -1.305 0.004 -0.004 0.279 C6 C7 #13 C8 37 37 37 0 120.046 0.069 0.022 -0.002 -0.411 C8 C7 #13 C6 37 37 37 0 120.046 0.069 0.020 -0.001 -0.411 C6 C7 #13 H2 37 37 5 0 119.961 -0.610 0.022 -0.008 0.250 H2 C7 #13 C6 5 37 37 0 119.961 -0.610 0.003 -0.001 0.279 C8 C7 #13 H2 37 37 5 0 119.992 -0.579 0.020 -0.007 0.250 H2 C7 #13 C8 5 37 37 0 119.992 -0.579 0.003 -0.001 0.279 C7 C8 #14 C9 37 37 37 0 120.061 0.084 0.020 -0.002 -0.411 C9 C8 #14 C7 37 37 37 0 120.061 0.084 0.020 -0.002 -0.411 C7 C8 #14 H3 37 37 5 0 119.954 -0.617 0.020 -0.008 0.250 H3 C8 #14 C7 5 37 37 0 119.954 -0.617 0.003 -0.001 0.279 C9 C8 #14 H3 37 37 5 0 119.985 -0.586 0.020 -0.008 0.250 H3 C8 #14 C9 5 37 37 0 119.985 -0.586 0.003 -0.001 0.279 C8 C9 #15 C10 37 37 37 0 120.041 0.064 0.020 -0.001 -0.411 C10 C9 #15 C8 37 37 37 0 120.041 0.064 0.022 -0.001 -0.411 C8 C9 #15 H4 37 37 5 0 119.943 -0.628 0.020 -0.008 0.250 H4 C9 #15 C8 5 37 37 0 119.943 -0.628 0.003 -0.001 0.279 C10 C9 #15 H4 37 37 5 0 120.015 -0.556 0.022 -0.008 0.250 H4 C9 #15 C10 5 37 37 0 120.015 -0.556 0.003 -0.001 0.279 C5 C10 #16 C9 37 37 37 0 120.195 0.218 0.027 -0.006 -0.411 C9 C10 #16 C5 37 37 37 0 120.195 0.218 0.022 -0.005 -0.411 C5 C10 #16 H5 37 37 5 0 120.589 0.018 0.027 0.000 0.250 H5 C10 #16 C5 5 37 37 0 120.589 0.018 0.004 0.000 0.279 C9 C10 #16 H5 37 37 5 0 119.215 -1.356 0.022 -0.019 0.250 H5 C10 #16 C9 5 37 37 0 119.215 -1.356 0.004 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3101 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 C3 H6 #22 18 43 3 28 20.693 0.000 0.000 S1 N1 H6 C3 #9 18 43 28 3 -19.191 0.000 0.000 C3 N1 H6 S1 #1 3 43 28 18 19.571 0.000 0.000 O1 C1 C2 C5 #11 6 2 2 37 0.306 0.000 0.020 O1 C1 C5 C2 #8 6 2 37 2 -0.271 0.000 0.020 C2 C1 C5 O1 #2 2 2 37 6 0.299 0.000 0.020 C1 C2 C3 C4 #10 2 2 3 1 0.573 0.000 0.026 C1 C2 C4 C3 #9 2 2 1 3 -0.604 0.000 0.026 C3 C2 C4 C1 #7 3 2 1 2 0.537 0.000 0.026 O2 C3 N1 C2 #8 7 3 43 2 -1.377 0.005 0.116 O2 C3 C2 N1 #6 7 3 2 43 1.413 0.005 0.116 N1 C3 C2 O2 #3 43 3 2 7 -1.355 0.005 0.116 C1 C5 C6 C10 #16 2 37 37 37 -0.453 0.000 0.031 C1 C5 C10 C6 #12 2 37 37 37 0.456 0.000 0.031 C6 C5 C10 C1 #7 37 37 37 2 -0.450 0.000 0.031 C5 C6 C7 H1 #17 37 37 37 5 0.098 0.000 0.015 C5 C6 H1 C7 #13 37 37 5 37 -0.099 0.000 0.015 C7 C6 H1 C5 #11 37 37 5 37 0.098 0.000 0.015 C6 C7 C8 H2 #18 37 37 37 5 0.191 0.000 0.015 C6 C7 H2 C8 #14 37 37 5 37 -0.191 0.000 0.015 C8 C7 H2 C6 #12 37 37 5 37 0.191 0.000 0.015 C7 C8 C9 H3 #19 37 37 37 5 0.275 0.000 0.015 C7 C8 H3 C9 #15 37 37 5 37 -0.274 0.000 0.015 C9 C8 H3 C7 #13 37 37 5 37 0.274 0.000 0.015 C8 C9 C10 H4 #20 37 37 37 5 0.225 0.000 0.015 C8 C9 H4 C10 #16 37 37 5 37 -0.225 0.000 0.015 C10 C9 H4 C8 #14 37 37 5 37 0.225 0.000 0.015 C5 C10 C9 H5 #21 37 37 37 5 -0.245 0.000 0.015 C5 C10 H5 C9 #15 37 37 5 37 0.246 0.000 0.015 C9 C10 H5 C5 #11 37 37 5 37 -0.242 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0159 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 O1 #2 C1 #7 C2 18 6 2 2 0 -17.302 0.274 0.000 3.100 0.000 S1 O1 #2 C1 #7 C5 18 6 2 37 2 163.028 0.307 0.000 3.600 0.000 S1 N1 #6 C3 #9 O2 18 43 3 7 0 -163.056 0.390 -0.880 5.091 -0.129 S1 N1 #6 C3 #9 C2 18 43 3 2 2 18.504 0.363 0.000 3.600 0.000 O1 S1 #1 N1 #6 C3 6 18 43 3 0 -32.304 0.154 0.000 0.000 0.350 O1 S1 #1 N1 #6 H6 6 18 43 28 0 170.740 0.020 0.000 0.000 0.350 O1 C1 #7 C2 #8 C3 6 2 2 3 0 -2.370 0.021 0.000 12.000 0.000 O1 C1 #7 C2 #8 C4 6 2 2 1 0 178.333 0.010 0.000 12.000 0.000 O1 C1 #7 C5 #11 C6 6 2 37 37 1 -77.257 1.903 0.000 2.000 0.000 O1 C1 #7 C5 #11 C10 6 2 37 37 1 102.217 1.910 0.000 2.000 0.000 O2 C3 #9 N1 #6 H6 7 3 43 28 0 -6.565 0.063 0.536 5.276 -0.556 O2 C3 #9 C2 #8 C1 7 3 2 2 1 -176.606 0.007 0.362 1.978 0.000 O2 C3 #9 C2 #8 C4 7 3 2 1 1 2.768 -0.712 -0.401 2.028 -0.318 O3 S1 #1 O1 #2 C1 32 18 6 2 0 -82.334 0.030 0.000 0.000 0.100 O3 S1 #1 N1 #6 C3 32 18 43 3 0 82.254 0.620 0.653 0.254 0.000 O3 S1 #1 N1 #6 H6 32 18 43 28 0 -74.702 0.652 0.528 0.342 0.000 O4 S1 #1 O1 #2 C1 32 18 6 2 0 144.126 0.065 0.000 0.000 0.100 O4 S1 #1 N1 #6 C3 32 18 43 3 0 -146.989 0.128 0.653 0.254 0.000 O4 S1 #1 N1 #6 H6 32 18 43 28 0 56.056 0.647 0.528 0.342 0.000 N1 S1 #1 O1 #2 C1 43 18 6 2 0 30.951 0.048 0.000 0.000 0.100 N1 C3 #9 C2 #8 C1 43 3 2 2 1 1.793 0.002 0.000 2.500 0.000 N1 C3 #9 C2 #8 C4 43 3 2 1 1 -178.833 0.001 0.000 2.500 0.000 C1 C2 #8 C4 #10 H7 2 2 1 5 0 -5.949 -0.027 0.501 -0.410 -0.535 C1 C2 #8 C4 #10 H8 2 2 1 5 0 114.720 -0.717 0.501 -0.410 -0.535 C1 C2 #8 C4 #10 H9 2 2 1 5 0 -125.507 -0.691 0.501 -0.410 -0.535 C1 C5 #11 C6 #12 C7 2 37 37 37 0 -179.960 0.000 0.000 7.000 0.000 C1 C5 #11 C6 #12 H1 2 37 37 5 0 0.154 0.000 0.000 7.000 0.000 C1 C5 #11 C10 #16 C9 2 37 37 37 0 179.966 0.000 0.000 7.000 0.000 C1 C5 #11 C10 #16 H5 2 37 37 5 0 -0.318 0.000 0.000 7.000 0.000 C2 C1 #7 C5 #11 C6 2 2 37 37 1 103.066 1.817 0.000 1.542 0.434 C2 C1 #7 C5 #11 C10 2 2 37 37 1 -77.460 1.554 0.000 1.542 0.434 C2 C3 #9 N1 #6 H6 2 3 43 28 2 174.995 0.027 0.000 3.600 0.000 C3 C2 #8 C1 #7 C5 3 2 2 37 0 177.265 0.027 0.000 12.000 0.000 C3 C2 #8 C4 #10 H7 3 2 1 5 2 174.710 -0.002 0.000 0.000 -0.108 C3 C2 #8 C4 #10 H8 3 2 1 5 2 -64.621 -0.002 0.000 0.000 -0.108 C3 C2 #8 C4 #10 H9 3 2 1 5 2 55.152 -0.002 0.000 0.000 -0.108 C4 C2 #8 C1 #7 C5 1 2 2 37 0 -2.032 0.015 0.000 12.000 0.000 C5 C6 #12 C7 #13 C8 37 37 37 37 0 -0.206 0.000 0.000 7.000 0.000 C5 C6 #12 C7 #13 H2 37 37 37 5 0 -179.985 0.000 0.000 7.000 0.000 C5 C10 #16 C9 #15 C8 37 37 37 37 0 0.201 0.000 0.000 7.000 0.000 C5 C10 #16 C9 #15 H4 37 37 37 5 0 179.942 0.000 0.000 7.000 0.000 C6 C5 #11 C10 #16 C9 37 37 37 37 0 -0.557 0.001 0.000 7.000 0.000 C6 C5 #11 C10 #16 H5 37 37 37 5 0 179.158 0.002 0.000 7.000 0.000 C6 C7 #13 C8 #14 C9 37 37 37 37 0 -0.155 0.000 0.000 7.000 0.000 C6 C7 #13 C8 #14 H3 37 37 37 5 0 -179.838 0.000 0.000 7.000 0.000 C7 C6 #12 C5 #11 C10 37 37 37 37 0 0.559 0.001 0.000 7.000 0.000 C7 C8 #14 C9 #15 C10 37 37 37 37 0 0.157 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 H4 37 37 37 5 0 -179.583 0.000 0.000 7.000 0.000 C8 C7 #13 C6 #12 H1 37 37 37 5 0 179.682 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H5 37 37 37 5 0 -179.518 0.000 0.000 7.000 0.000 C9 C8 #14 C7 #13 H2 37 37 37 5 0 179.625 0.000 0.000 7.000 0.000 C10 C5 #11 C6 #12 H1 37 37 37 5 0 -179.326 0.001 0.000 7.000 0.000 C10 C9 #15 C8 #14 H3 37 37 37 5 0 179.840 0.000 0.000 7.000 0.000 H1 C6 #12 C7 #13 H2 5 37 37 5 0 -0.098 0.000 0.000 7.000 0.000 H2 C7 #13 C8 #14 H3 5 37 37 5 0 -0.058 0.000 0.000 7.000 0.000 H3 C8 #14 C9 #15 H4 5 37 37 5 0 0.100 0.000 0.000 7.000 0.000 H4 C9 #15 C10 #16 H5 5 37 37 5 0 0.222 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.9093 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -154.272 23.354 49.552 -26.198 -183.370 5.744 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 S1 #1 3.764 -0.130 0.139 -0.270 -60.361 3.784 0.130 C1 #7 O2 #3 3.582 -0.032 0.186 -0.218 -1.888 3.916 0.061 C1 #7 O3 #4 3.255 0.224 0.679 -0.456 -2.366 3.955 0.064 C1 #7 O4 #5 3.698 -0.049 0.150 -0.200 -2.086 3.955 0.064 C1 #7 N1 #6 2.837 2.414 3.777 -1.363 -3.310 4.055 0.068 C2 #8 S1 #1 3.013 2.691 4.648 -1.956 -16.323 4.100 0.133 C2 #8 O3 #4 3.586 -0.025 0.219 -0.244 7.349 3.955 0.064 C2 #8 O4 #5 4.198 -0.057 0.030 -0.087 6.291 3.955 0.064 C3 #9 O1 #2 2.908 0.792 1.550 -0.758 -17.361 3.799 0.067 C3 #9 O3 #4 3.282 0.076 0.445 -0.368 -38.473 3.823 0.068 C3 #9 O4 #5 3.727 -0.067 0.094 -0.161 -33.941 3.823 0.068 C4 #10 S1 #1 4.502 -0.092 0.026 -0.118 16.351 3.968 0.135 C4 #10 O1 #2 3.822 -0.067 0.057 -0.124 -2.315 3.771 0.068 C4 #10 O2 #3 2.769 1.254 2.197 -0.943 -6.961 3.747 0.067 C4 #10 N1 #6 3.785 -0.067 0.107 -0.174 -7.130 3.914 0.070 C5 #11 S1 #1 3.874 -0.113 0.273 -0.386 2.923 4.100 0.133 C5 #11 O3 #4 4.369 -0.049 0.018 -0.067 -1.387 3.955 0.064 C5 #11 N1 #6 4.303 -0.060 0.031 -0.092 -1.721 4.055 0.068 C5 #11 C3 #9 3.847 -0.054 0.147 -0.201 1.437 4.095 0.067 C5 #11 C4 #10 3.022 1.198 2.119 -0.921 0.318 4.075 0.067 C6 #12 S1 #1 4.484 -0.107 0.042 -0.148 -17.814 4.100 0.133 C6 #12 O1 #2 3.101 0.479 1.067 -0.588 3.087 3.936 0.063 C6 #12 C2 #8 3.434 0.261 0.757 -0.496 1.327 4.193 0.068 C6 #12 C4 #10 3.832 -0.054 0.144 -0.199 -1.773 4.075 0.067 C7 #13 O1 #2 4.367 -0.047 0.016 -0.063 2.936 3.936 0.063 C7 #13 C1 #7 3.766 -0.015 0.259 -0.273 -0.473 4.193 0.068 C7 #13 C2 #8 4.676 -0.050 0.016 -0.066 1.305 4.193 0.068 C8 #14 C1 #7 4.267 -0.067 0.054 -0.121 -0.557 4.193 0.068 C8 #14 C5 #11 2.799 3.908 5.743 -1.836 -0.372 4.193 0.068 C9 #15 O1 #2 4.524 -0.040 0.010 -0.050 2.836 3.936 0.063 C9 #15 C1 #7 3.772 -0.017 0.253 -0.270 -0.472 4.193 0.068 C9 #15 C2 #8 4.552 -0.056 0.023 -0.079 1.340 4.193 0.068 C9 #15 C4 #10 4.557 -0.048 0.015 -0.064 -1.494 4.075 0.067 C9 #15 C6 #12 2.792 4.003 5.867 -1.865 1.972 4.193 0.068 C10 #16 S1 #1 4.874 -0.072 0.014 -0.086 -16.405 4.100 0.133 C10 #16 O1 #2 3.319 0.122 0.502 -0.380 2.887 3.936 0.063 C10 #16 C2 #8 3.263 0.628 1.317 -0.689 1.396 4.193 0.068 C10 #16 C3 #9 4.618 -0.047 0.014 -0.061 -8.450 4.095 0.067 C10 #16 C4 #10 3.497 0.075 0.435 -0.360 -1.941 4.075 0.067 C10 #16 C7 #13 2.792 4.003 5.868 -1.865 1.972 4.193 0.068 H1 #17 O1 #2 3.111 -0.027 0.081 -0.109 -4.103 3.325 0.035 H1 #17 C1 #7 2.706 0.703 1.139 -0.435 0.655 3.793 0.025 H1 #17 C2 #8 3.557 -0.019 0.055 -0.075 -1.710 3.793 0.025 H1 #17 C8 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H1 #17 C9 #15 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H1 #17 C10 #16 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H2 #18 C5 #11 3.409 -0.006 0.093 -0.099 0.307 3.793 0.025 H2 #18 C9 #15 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H2 #18 C10 #16 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H2 #18 H1 #17 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H3 #19 C5 #11 3.886 -0.024 0.018 -0.042 0.359 3.793 0.025 H3 #19 C6 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #19 C10 #16 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #19 H2 #18 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H4 #20 C5 #11 3.409 -0.006 0.093 -0.098 0.307 3.793 0.025 H4 #20 C6 #12 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H4 #20 C7 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #20 H3 #19 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H5 #21 O1 #2 3.489 -0.033 0.019 -0.051 -3.665 3.325 0.035 H5 #21 C1 #7 2.722 0.657 1.077 -0.419 0.651 3.793 0.025 H5 #21 C2 #8 3.259 0.027 0.159 -0.132 -1.864 3.793 0.025 H5 #21 C4 #10 3.506 -0.027 0.039 -0.067 1.936 3.599 0.028 H5 #21 C6 #12 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H5 #21 C7 #13 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H5 #21 C8 #14 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H5 #21 H4 #20 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H6 #22 O2 #3 2.472 -0.019 0.016 -0.035 -23.646 2.443 0.019 H6 #22 C2 #8 3.382 -0.031 0.034 -0.065 -3.773 3.403 0.031 H7 #23 C1 #7 2.726 0.647 1.063 -0.416 0.000 3.793 0.025 H7 #23 C3 #9 3.471 -0.025 0.049 -0.074 0.000 3.633 0.027 H7 #23 C5 #11 2.635 0.943 1.460 -0.516 0.000 3.793 0.025 H7 #23 C6 #12 3.268 0.024 0.154 -0.130 0.000 3.793 0.025 H7 #23 C7 #13 4.023 -0.022 0.011 -0.033 0.000 3.793 0.025 H7 #23 C9 #15 3.782 -0.025 0.026 -0.050 0.000 3.793 0.025 H7 #23 C10 #16 2.966 0.212 0.454 -0.242 0.000 3.793 0.025 H8 #24 O2 #3 2.785 0.059 0.268 -0.210 0.000 3.280 0.036 H8 #24 C1 #7 3.212 0.043 0.188 -0.145 0.000 3.793 0.025 H8 #24 C3 #9 2.808 0.283 0.575 -0.292 0.000 3.633 0.027 H8 #24 C5 #11 3.701 -0.024 0.034 -0.058 0.000 3.793 0.025 H8 #24 C10 #16 3.829 -0.024 0.022 -0.046 0.000 3.793 0.025 H9 #25 O2 #3 2.690 0.135 0.397 -0.262 0.000 3.280 0.036 H9 #25 C1 #7 3.270 0.024 0.153 -0.129 0.000 3.793 0.025 H9 #25 C3 #9 2.736 0.404 0.749 -0.344 0.000 3.633 0.027 H9 #25 C5 #11 3.831 -0.024 0.022 -0.046 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,6-DIMETHOXY-1,3,5-TRIAZIN-2(1H)-ONE 981051412 New Structure Name/Conformational Index: FAJWIW RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=N O2 #2 O=CN O3 #3 OC=N N1 #4 NC=O N3 #5 N=C N5 #6 N=C C1 #7 CR C2 #8 CONN C3 #9 CR C4 #10 C=N C6 #11 C=N H1 #12 HNCO H11 #13 HC H12 #14 HC H13 #15 HC H31 #16 HC H32 #17 HC H33 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 7 O3 #3 6 N1 #4 10 N3 #5 9 N5 #6 9 C1 #7 1 C2 #8 3 C3 #9 1 C4 #10 3 C6 #11 3 H1 #12 28 H11 #13 5 H12 #14 5 H13 #15 5 H31 #16 5 H32 #17 5 H33 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N3 #5 0.000 N5 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C6 #11 0.000 H1 #12 0.000 H11 #13 0.000 H12 #14 0.000 H13 #15 0.000 H31 #16 0.000 H32 #17 0.000 H33 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.430 O2 #2 -0.570 O3 #3 -0.430 N1 #4 -0.490 N3 #5 -0.661 N5 #6 -0.661 C1 #7 0.280 C2 #8 0.841 C3 #9 0.280 C4 #10 0.811 C6 #11 0.660 H1 #12 0.370 H11 #13 0.000 H12 #14 0.000 H13 #15 0.000 H31 #16 0.000 H32 #17 0.000 H33 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -217.77065 Bond Stretching 0.80730 Angle Bending 7.96682 Out-of-Plane Bending 0.00000 Stretch-Bend -0.30090 Bond Torsion Rotatable Bonds 1.68553 Ring Bonds 0.98100 Total Torsion 2.66653 Nonbonded vdW Repulsion 31.87143 vdW Attraction -14.47338 Net vdW 17.39805 Electrostatic -246.30844 RMS gradient = 3.28E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #7 6 1 0 1.430 1.418 0.012 0.050 5.047 O1 #1 C4 #10 6 3 0 1.355 1.355 0.000 0.000 5.801 O2 #2 C2 #8 7 3 0 1.227 1.222 0.005 0.023 12.950 O3 #3 C3 #9 6 1 0 1.433 1.418 0.015 0.075 5.047 O3 #3 C6 #11 6 3 0 1.352 1.355 -0.003 0.004 5.801 N1 #4 C2 #8 10 3 0 1.353 1.369 -0.016 0.107 5.829 N1 #4 C6 #11 10 3 0 1.340 1.369 -0.029 0.366 5.829 N1 #4 H1 #12 10 28 0 1.006 1.015 -0.009 0.043 6.663 N3 #5 C2 #8 9 3 1 1.359 1.364 -0.005 0.010 6.273 N3 #5 C4 #10 9 3 0 1.284 1.290 -0.006 0.025 10.077 N5 #6 C4 #10 9 3 1 1.357 1.364 -0.007 0.025 6.273 N5 #6 C6 #11 9 3 0 1.280 1.290 -0.010 0.077 10.077 C1 #7 H11 #13 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #7 H12 #14 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #7 H13 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #9 H31 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #9 H32 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #9 H33 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.8073 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 1 6 3 0 116.189 108.055 8.134 1.263 0.923 C3 O3 #3 C6 1 6 3 0 115.904 108.055 7.849 1.178 0.923 C2 N1 #4 C6 3 10 3 0 119.772 120.274 -0.502 0.004 0.709 C2 N1 #4 H1 3 10 28 0 118.891 120.277 -1.386 0.024 0.575 C6 N1 #4 H1 3 10 28 0 121.336 120.277 1.059 0.014 0.575 C2 N3 #5 C4 3 9 3 1 117.819 111.488 6.331 1.011 1.204 C4 N5 #6 C6 3 9 3 1 114.881 111.488 3.393 0.297 1.204 O1 C1 #7 H11 6 1 5 0 110.544 108.577 1.967 0.065 0.781 O1 C1 #7 H12 6 1 5 0 110.548 108.577 1.971 0.066 0.781 O1 C1 #7 H13 6 1 5 0 107.935 108.577 -0.642 0.007 0.781 H11 C1 #7 H12 5 1 5 0 110.986 108.836 2.150 0.052 0.516 H11 C1 #7 H13 5 1 5 0 108.361 108.836 -0.475 0.003 0.516 H12 C1 #7 H13 5 1 5 0 108.363 108.836 -0.473 0.003 0.516 O2 C2 #8 N1 7 3 10 0 119.365 127.152 -7.787 1.271 0.907 O2 C2 #8 N3 7 3 9 1 122.730 127.084 -4.354 0.491 1.147 N1 C2 #8 N3 10 3 9 1 117.905 116.608 1.297 0.042 1.154 O3 C3 #9 H31 6 1 5 0 107.913 108.577 -0.664 0.008 0.781 O3 C3 #9 H32 6 1 5 0 110.468 108.577 1.891 0.060 0.781 O3 C3 #9 H33 6 1 5 0 110.468 108.577 1.891 0.060 0.781 H31 C3 #9 H32 5 1 5 0 108.449 108.836 -0.387 0.002 0.516 H31 C3 #9 H33 5 1 5 0 108.451 108.836 -0.385 0.002 0.516 H32 C3 #9 H33 5 1 5 0 110.994 108.836 2.158 0.052 0.516 O1 C4 #10 N3 6 3 9 0 122.858 119.478 3.380 0.312 1.275 O1 C4 #10 N5 6 3 9 1 111.007 111.868 -0.861 0.023 1.416 N3 C4 #10 N5 9 3 9 1 126.135 120.094 6.041 0.858 1.119 O3 C6 #11 N1 6 3 10 0 112.264 112.187 0.077 0.000 1.405 O3 C6 #11 N5 6 3 9 0 124.249 119.478 4.771 0.615 1.275 N1 C6 #11 N5 10 3 9 0 123.487 120.697 2.790 0.185 1.105 TOTAL ANGLE STRAIN ENERGY = 7.9668 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 1 6 3 0 116.189 8.134 0.012 -0.037 -0.153 C4 O1 #1 C1 3 6 1 0 116.189 8.134 0.000 -0.001 0.252 C3 O3 #3 C6 1 6 3 0 115.904 7.849 0.015 -0.044 -0.153 C6 O3 #3 C3 3 6 1 0 115.904 7.849 -0.003 -0.015 0.252 C2 N1 #4 C6 3 10 3 0 119.772 -0.502 -0.016 -0.004 -0.219 C6 N1 #4 C2 3 10 3 0 119.772 -0.502 -0.029 -0.008 -0.219 C2 N1 #4 H1 3 10 28 0 118.891 -1.386 -0.016 0.007 0.137 H1 N1 #4 C2 28 10 3 0 118.891 -1.386 -0.009 0.002 0.066 C6 N1 #4 H1 3 10 28 0 121.336 1.059 -0.029 -0.010 0.137 H1 N1 #4 C6 28 10 3 0 121.336 1.059 -0.009 -0.002 0.066 C2 N3 #5 C4 3 9 3 1 117.819 6.331 -0.005 -0.023 0.300 C4 N3 #5 C2 3 9 3 1 117.819 6.331 -0.006 -0.028 0.300 C4 N5 #6 C6 3 9 3 1 114.881 3.393 -0.007 -0.019 0.300 C6 N5 #6 C4 3 9 3 1 114.881 3.393 -0.010 -0.026 0.300 O1 C1 #7 H11 6 1 5 0 110.544 1.967 0.012 0.026 0.436 H11 C1 #7 O1 5 1 6 0 110.544 1.967 0.001 0.000 0.013 O1 C1 #7 H12 6 1 5 0 110.548 1.971 0.012 0.026 0.436 H12 C1 #7 O1 5 1 6 0 110.548 1.971 0.001 0.000 0.013 O1 C1 #7 H13 6 1 5 0 107.935 -0.642 0.012 -0.008 0.436 H13 C1 #7 O1 5 1 6 0 107.935 -0.642 0.001 0.000 0.013 H11 C1 #7 H12 5 1 5 0 110.986 2.150 0.001 0.001 0.115 H12 C1 #7 H11 5 1 5 0 110.986 2.150 0.001 0.001 0.115 H11 C1 #7 H13 5 1 5 0 108.361 -0.475 0.001 0.000 0.115 H13 C1 #7 H11 5 1 5 0 108.361 -0.475 0.001 0.000 0.115 H12 C1 #7 H13 5 1 5 0 108.363 -0.473 0.001 0.000 0.115 H13 C1 #7 H12 5 1 5 0 108.363 -0.473 0.001 0.000 0.115 O2 C2 #8 N1 7 3 10 0 119.365 -7.787 0.005 -0.075 0.771 N1 C2 #8 O2 10 3 7 0 119.365 -7.787 -0.016 0.108 0.353 O2 C2 #8 N3 7 3 9 2 122.730 -4.354 0.005 -0.016 0.300 N3 C2 #8 O2 9 3 7 2 122.730 -4.354 -0.005 0.016 0.300 N1 C2 #8 N3 10 3 9 1 117.905 1.297 -0.016 -0.015 0.300 N3 C2 #8 N1 9 3 10 1 117.905 1.297 -0.005 -0.005 0.300 O3 C3 #9 H31 6 1 5 0 107.913 -0.664 0.015 -0.011 0.436 H31 C3 #9 O3 5 1 6 0 107.913 -0.664 0.000 0.000 0.013 O3 C3 #9 H32 6 1 5 0 110.468 1.891 0.015 0.030 0.436 H32 C3 #9 O3 5 1 6 0 110.468 1.891 0.001 0.000 0.013 O3 C3 #9 H33 6 1 5 0 110.468 1.891 0.015 0.030 0.436 H33 C3 #9 O3 5 1 6 0 110.468 1.891 0.001 0.000 0.013 H31 C3 #9 H32 5 1 5 0 108.449 -0.387 0.000 0.000 0.115 H32 C3 #9 H31 5 1 5 0 108.449 -0.387 0.001 0.000 0.115 H31 C3 #9 H33 5 1 5 0 108.451 -0.385 0.000 0.000 0.115 H33 C3 #9 H31 5 1 5 0 108.451 -0.385 0.001 0.000 0.115 H32 C3 #9 H33 5 1 5 0 110.994 2.158 0.001 0.001 0.115 H33 C3 #9 H32 5 1 5 0 110.994 2.158 0.001 0.001 0.115 O1 C4 #10 N3 6 3 9 0 122.858 3.380 0.000 0.000 0.300 N3 C4 #10 O1 9 3 6 0 122.858 3.380 -0.006 -0.015 0.300 O1 C4 #10 N5 6 3 9 2 111.007 -0.861 0.000 0.000 0.300 N5 C4 #10 O1 9 3 6 2 111.007 -0.861 -0.007 0.005 0.300 N3 C4 #10 N5 9 3 9 1 126.135 6.041 -0.006 -0.027 0.300 N5 C4 #10 N3 9 3 9 1 126.135 6.041 -0.007 -0.034 0.300 O3 C6 #11 N1 6 3 10 0 112.264 0.077 -0.003 0.000 0.300 N1 C6 #11 O3 10 3 6 0 112.264 0.077 -0.029 -0.002 0.300 O3 C6 #11 N5 6 3 9 0 124.249 4.771 -0.003 -0.011 0.300 N5 C6 #11 O3 9 3 6 0 124.249 4.771 -0.010 -0.037 0.300 N1 C6 #11 N5 10 3 9 0 123.487 2.790 -0.029 -0.060 0.300 N5 C6 #11 N1 9 3 10 0 123.487 2.790 -0.010 -0.021 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3009 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 H1 #12 3 10 3 28 0.000 0.000 -0.030 C2 N1 H1 C6 #11 3 10 28 3 0.000 0.000 -0.030 C6 N1 H1 C2 #8 3 10 28 3 0.000 0.000 -0.030 O2 C2 N1 N3 #5 7 3 10 9 0.000 0.000 0.130 O2 C2 N3 N1 #4 7 3 9 10 0.000 0.000 0.130 N1 C2 N3 O2 #2 10 3 9 7 0.000 0.000 0.130 O1 C4 N3 N5 #6 6 3 9 9 0.000 0.000 0.130 O1 C4 N5 N3 #5 6 3 9 9 0.000 0.000 0.130 N3 C4 N5 O1 #1 9 3 9 6 0.000 0.000 0.130 O3 C6 N1 N5 #6 6 3 10 9 0.000 0.000 0.130 O3 C6 N5 N1 #4 6 3 9 10 0.000 0.000 0.130 N1 C6 N5 O3 #3 10 3 9 6 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C4 #10 N3 #5 C2 6 3 9 3 0 -179.999 0.000 0.000 16.000 0.000 O1 C4 #10 N5 #6 C6 6 3 9 3 1 179.997 0.000 0.000 1.800 0.000 O2 C2 #8 N1 #4 C6 7 3 10 3 0 179.999 0.000 0.776 -0.585 -0.145 O2 C2 #8 N1 #4 H1 7 3 10 28 0 0.004 0.981 1.435 4.975 -0.454 O2 C2 #8 N3 #5 C4 7 3 9 3 1 -180.000 0.000 0.000 1.800 0.000 O3 C6 #11 N1 #4 C2 6 3 10 3 0 -179.997 0.000 0.000 6.000 0.000 O3 C6 #11 N1 #4 H1 6 3 10 28 0 -0.002 0.000 0.000 6.000 0.000 O3 C6 #11 N5 #6 C4 6 3 9 3 0 179.999 0.000 0.000 16.000 0.000 N1 C2 #8 N3 #5 C4 10 3 9 3 1 0.002 0.000 0.000 1.800 0.000 N1 C6 #11 O3 #3 C3 10 3 6 1 0 -179.999 0.000 0.000 5.500 0.000 N1 C6 #11 N5 #6 C4 10 3 9 3 0 0.002 0.000 0.000 16.000 0.000 N3 C2 #8 N1 #4 C6 9 3 10 3 2 -0.003 0.000 0.000 6.000 0.000 N3 C2 #8 N1 #4 H1 9 3 10 28 2 -179.998 0.000 0.000 6.000 0.000 N3 C4 #10 O1 #1 C1 9 3 6 1 0 0.000 0.000 0.000 5.500 0.000 N3 C4 #10 N5 #6 C6 9 3 9 3 1 -0.003 0.000 0.000 1.800 0.000 N5 C4 #10 O1 #1 C1 9 3 6 1 2 180.000 0.000 0.000 5.500 0.000 N5 C4 #10 N3 #5 C2 9 3 9 3 0 0.001 0.000 0.000 16.000 0.000 N5 C6 #11 O3 #3 C3 9 3 6 1 0 0.004 0.000 0.000 5.500 0.000 N5 C6 #11 N1 #4 C2 9 3 10 3 0 0.000 0.000 0.000 6.000 0.000 N5 C6 #11 N1 #4 H1 9 3 10 28 0 179.995 0.000 0.000 6.000 0.000 C4 O1 #1 C1 #7 H11 3 6 1 5 0 -61.647 0.421 0.572 0.000 -0.304 C4 O1 #1 C1 #7 H12 3 6 1 5 0 61.647 0.421 0.572 0.000 -0.304 C4 O1 #1 C1 #7 H13 3 6 1 5 0 -179.998 0.000 0.572 0.000 -0.304 C6 O3 #3 C3 #9 H31 3 6 1 5 0 179.999 0.000 0.572 0.000 -0.304 C6 O3 #3 C3 #9 H32 3 6 1 5 0 -61.600 0.421 0.572 0.000 -0.304 C6 O3 #3 C3 #9 H33 3 6 1 5 0 61.596 0.422 0.572 0.000 -0.304 TOTAL TORSION STRAIN ENERGY = 2.6665 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -227.225 17.398 31.871 -14.473 -246.308 1.686 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 O1 #1 3.942 -0.065 0.036 -0.101 17.527 3.742 0.071 N3 #5 O3 #3 4.001 -0.060 0.025 -0.084 23.298 3.682 0.073 N5 #6 O2 #2 3.947 -0.060 0.027 -0.087 31.305 3.655 0.072 C1 #7 N3 #5 2.690 2.617 4.059 -1.442 -16.821 3.867 0.069 C1 #7 N5 #6 3.551 -0.040 0.202 -0.242 -12.799 3.867 0.069 C2 #8 O1 #1 3.538 -0.049 0.164 -0.214 -25.101 3.799 0.067 C2 #8 O3 #3 3.501 -0.042 0.187 -0.229 -25.362 3.799 0.067 C2 #8 N5 #6 2.721 2.478 3.870 -1.393 -49.972 3.892 0.069 C2 #8 C1 #7 4.050 -0.066 0.051 -0.117 19.074 3.961 0.068 C3 #9 N1 #4 3.546 -0.026 0.240 -0.266 -9.502 3.914 0.070 C3 #9 N5 #6 2.708 2.439 3.822 -1.383 -16.713 3.867 0.069 C4 #10 O2 #2 3.402 -0.018 0.241 -0.259 -33.350 3.776 0.066 C4 #10 O3 #3 3.512 -0.044 0.180 -0.224 -24.383 3.799 0.067 C4 #10 N1 #4 2.593 4.582 6.640 -2.058 -37.453 3.938 0.070 C4 #10 C3 #9 4.062 -0.066 0.049 -0.115 18.339 3.961 0.068 C6 #11 O1 #1 3.399 -0.009 0.268 -0.277 -20.494 3.799 0.067 C6 #11 O2 #2 3.443 -0.031 0.209 -0.240 -26.826 3.776 0.066 C6 #11 N3 #5 2.655 3.197 4.822 -1.625 -40.164 3.892 0.069 C6 #11 C1 #7 4.583 -0.042 0.010 -0.052 13.246 3.961 0.068 H1 #12 O2 #2 2.448 -0.019 0.018 -0.038 -21.026 2.443 0.019 H1 #12 O3 #3 2.408 -0.019 0.026 -0.044 -16.122 2.469 0.019 H1 #12 C4 #10 3.598 -0.026 0.011 -0.037 27.313 3.299 0.033 H11 #13 N3 #5 2.689 0.333 0.670 -0.337 0.000 3.489 0.031 H11 #13 C4 #10 2.676 0.538 0.935 -0.397 0.000 3.633 0.027 H12 #14 N3 #5 2.689 0.333 0.670 -0.337 0.000 3.489 0.031 H12 #14 C4 #10 2.676 0.538 0.935 -0.397 0.000 3.633 0.027 H13 #15 N3 #5 3.765 -0.026 0.012 -0.038 0.000 3.489 0.031 H13 #15 C4 #10 3.268 -0.007 0.103 -0.109 0.000 3.633 0.027 H31 #16 N5 #6 3.782 -0.026 0.011 -0.037 0.000 3.489 0.031 H31 #16 C6 #11 3.265 -0.006 0.104 -0.110 0.000 3.633 0.027 H32 #17 N5 #6 2.706 0.303 0.627 -0.324 0.000 3.489 0.031 H32 #17 C6 #11 2.671 0.552 0.954 -0.402 0.000 3.633 0.027 H33 #18 N5 #6 2.706 0.304 0.627 -0.324 0.000 3.489 0.031 H33 #18 C6 #11 2.671 0.552 0.954 -0.402 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-DIMETHYLAMINO-3-METHYL-3H-2,1LAMBDA-5--BENZOXAPHOSPHOLE 1 981051412 New Structure Name/Conformational Index: FAMHAC RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 3 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S-P P1 #2 PO O1 #3 -OP N1 #4 NR C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CR H11 #15 HC H12 #16 HC H13 #17 HC H21 #18 HC H22 #19 HC H23 #20 HC H3 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H101 #26 HC H102 #27 HC H103 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 P1 #2 25 O1 #3 6 N1 #4 8 C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 1 H11 #15 5 H12 #16 5 H13 #17 5 H21 #18 5 H22 #19 5 H23 #20 5 H3 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H101 #26 5 H102 #27 5 H103 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 P1 #2 0.000 O1 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H3 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.677 P1 #2 1.355 O1 #3 -0.551 N1 #4 -0.808 C1 #5 0.270 C2 #6 0.270 C3 #7 0.423 C4 #8 -0.143 C5 #9 -0.139 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 0.000 H11 #15 0.000 H12 #16 0.000 H13 #17 0.000 H21 #18 0.000 H22 #19 0.000 H23 #20 0.000 H3 #21 0.000 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -20.44856 Bond Stretching 1.74945 Angle Bending 8.14722 Out-of-Plane Bending 0.00054 Stretch-Bend -0.38398 Bond Torsion Rotatable Bonds -1.58535 Ring Bonds 2.66661 Total Torsion 1.08126 Nonbonded vdW Repulsion 46.64519 vdW Attraction -28.65999 Net vdW 17.98520 Electrostatic -49.02825 RMS gradient = 3.06E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 P1 #2 72 25 0 1.950 1.950 0.000 0.000 3.744 P1 #2 O1 #3 25 6 0 1.641 1.630 0.011 0.042 5.243 P1 #2 N1 #4 25 8 0 1.671 1.660 0.011 0.039 4.629 P1 #2 C5 #9 25 37 0 1.761 1.755 0.006 0.010 3.586 O1 #3 C3 #7 6 1 0 1.442 1.418 0.024 0.207 5.047 N1 #4 C1 #5 8 1 0 1.463 1.451 0.012 0.049 5.084 N1 #4 C2 #6 8 1 0 1.465 1.451 0.014 0.069 5.084 C1 #5 H11 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #5 H12 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #5 H13 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #6 H21 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #6 H22 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #6 H23 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #7 C4 #8 1 37 0 1.509 1.486 0.023 0.174 4.957 C3 #7 C10 #14 1 1 0 1.520 1.508 0.012 0.045 4.258 C3 #7 H3 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #8 C5 #9 37 37 0 1.400 1.374 0.026 0.253 5.573 C4 #8 C9 #13 37 37 0 1.390 1.374 0.016 0.094 5.573 C5 #9 C6 #10 37 37 0 1.387 1.374 0.013 0.069 5.573 C6 #10 C7 #11 37 37 0 1.395 1.374 0.021 0.162 5.573 C6 #10 H6 #22 37 5 0 1.086 1.084 0.002 0.002 5.306 C7 #11 C8 #12 37 37 0 1.402 1.374 0.028 0.295 5.573 C7 #11 H7 #23 37 5 0 1.088 1.084 0.004 0.005 5.306 C8 #12 C9 #13 37 37 0 1.397 1.374 0.023 0.209 5.573 C8 #12 H8 #24 37 5 0 1.088 1.084 0.004 0.006 5.306 C9 #13 H9 #25 37 5 0 1.086 1.084 0.002 0.002 5.306 C10 #14 H101 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #14 H102 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #14 H103 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.7495 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 P1 #2 O1 72 25 6 0 111.155 112.058 -0.903 0.022 1.219 S1 P1 #2 N1 72 25 8 0 118.255 117.767 0.488 0.005 0.977 S1 P1 #2 C5 72 25 37 0 117.575 118.776 -1.201 0.028 0.868 O1 P1 #2 N1 6 25 8 0 103.179 104.161 -0.982 0.030 1.419 O1 P1 #2 C5 6 25 37 0 95.344 102.280 -6.936 1.451 1.312 N1 P1 #2 C5 8 25 37 0 108.025 104.742 3.283 0.255 1.106 P1 O1 #3 C3 25 6 1 0 113.595 115.581 -1.986 0.096 1.095 P1 N1 #4 C1 25 8 1 0 118.217 117.482 0.735 0.010 0.865 P1 N1 #4 C2 25 8 1 0 115.967 117.482 -1.515 0.044 0.865 C1 N1 #4 C2 1 8 1 0 108.401 107.018 1.383 0.045 1.090 N1 C1 #5 H11 8 1 5 0 111.529 110.297 1.232 0.022 0.653 N1 C1 #5 H12 8 1 5 0 111.179 110.297 0.882 0.011 0.653 N1 C1 #5 H13 8 1 5 0 111.308 110.297 1.011 0.015 0.653 H11 C1 #5 H12 5 1 5 0 108.292 108.836 -0.544 0.003 0.516 H11 C1 #5 H13 5 1 5 0 108.498 108.836 -0.338 0.001 0.516 H12 C1 #5 H13 5 1 5 0 105.810 108.836 -3.026 0.106 0.516 N1 C2 #6 H21 8 1 5 0 111.428 110.297 1.131 0.018 0.653 N1 C2 #6 H22 8 1 5 0 111.290 110.297 0.993 0.014 0.653 N1 C2 #6 H23 8 1 5 0 111.031 110.297 0.734 0.008 0.653 H21 C2 #6 H22 5 1 5 0 108.650 108.836 -0.186 0.000 0.516 H21 C2 #6 H23 5 1 5 0 105.962 108.836 -2.874 0.095 0.516 H22 C2 #6 H23 5 1 5 0 108.278 108.836 -0.558 0.004 0.516 O1 C3 #7 C4 6 1 37 0 108.159 107.978 0.181 0.001 0.878 O1 C3 #7 C10 6 1 1 0 108.471 108.133 0.338 0.002 0.992 O1 C3 #7 H3 6 1 5 0 107.087 108.577 -1.490 0.038 0.781 C4 C3 #7 C10 37 1 1 0 112.860 108.617 4.243 0.290 0.756 C4 C3 #7 H3 37 1 5 0 109.417 109.491 -0.074 0.000 0.627 C10 C3 #7 H3 1 1 5 0 110.646 110.549 0.097 0.000 0.636 C3 C4 #8 C5 1 37 37 0 113.307 120.419 -7.112 0.935 0.803 C3 C4 #8 C9 1 37 37 0 126.598 120.419 6.179 0.643 0.803 C5 C4 #8 C9 37 37 37 0 120.094 119.977 0.117 0.000 0.669 P1 C5 #9 C4 25 37 37 0 108.883 121.600 -12.717 2.771 0.718 P1 C5 #9 C6 25 37 37 0 129.642 121.600 8.042 0.961 0.718 C4 C5 #9 C6 37 37 37 0 121.474 119.977 1.497 0.033 0.669 C5 C6 #10 C7 37 37 37 0 118.477 119.977 -1.500 0.033 0.669 C5 C6 #10 H6 37 37 5 0 120.677 120.571 0.106 0.000 0.563 C7 C6 #10 H6 37 37 5 0 120.846 120.571 0.275 0.001 0.563 C6 C7 #11 C8 37 37 37 0 120.420 119.977 0.443 0.003 0.669 C6 C7 #11 H7 37 37 5 0 119.856 120.571 -0.715 0.006 0.563 C8 C7 #11 H7 37 37 5 0 119.723 120.571 -0.848 0.009 0.563 C7 C8 #12 C9 37 37 37 0 120.676 119.977 0.699 0.007 0.669 C7 C8 #12 H8 37 37 5 0 119.543 120.571 -1.028 0.013 0.563 C9 C8 #12 H8 37 37 5 0 119.780 120.571 -0.791 0.008 0.563 C4 C9 #13 C8 37 37 37 0 118.857 119.977 -1.120 0.019 0.669 C4 C9 #13 H9 37 37 5 0 121.143 120.571 0.572 0.004 0.563 C8 C9 #13 H9 37 37 5 0 120.000 120.571 -0.571 0.004 0.563 C3 C10 #14 H101 1 1 5 0 111.691 110.549 1.142 0.018 0.636 C3 C10 #14 H102 1 1 5 0 111.201 110.549 0.652 0.006 0.636 C3 C10 #14 H103 1 1 5 0 110.339 110.549 -0.210 0.001 0.636 H101 C10 #14 H102 5 1 5 0 108.212 108.836 -0.624 0.004 0.516 H101 C10 #14 H103 5 1 5 0 108.535 108.836 -0.301 0.001 0.516 H102 C10 #14 H103 5 1 5 0 106.687 108.836 -2.149 0.053 0.516 TOTAL ANGLE STRAIN ENERGY = 8.1472 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 P1 #2 O1 72 25 6 0 111.155 -0.903 0.000 0.000 0.250 O1 P1 #2 S1 6 25 72 0 111.155 -0.903 0.011 -0.006 0.250 S1 P1 #2 N1 72 25 8 0 118.255 0.488 0.000 0.000 0.250 N1 P1 #2 S1 8 25 72 0 118.255 0.488 0.011 0.003 0.250 S1 P1 #2 C5 72 25 37 0 117.575 -1.201 0.000 0.000 0.250 C5 P1 #2 S1 37 25 72 0 117.575 -1.201 0.006 -0.005 0.250 O1 P1 #2 N1 6 25 8 0 103.179 -0.982 0.011 -0.008 0.300 N1 P1 #2 O1 8 25 6 0 103.179 -0.982 0.011 -0.008 0.300 O1 P1 #2 C5 6 25 37 0 95.344 -6.936 0.011 -0.056 0.300 C5 P1 #2 O1 37 25 6 0 95.344 -6.936 0.006 -0.033 0.300 N1 P1 #2 C5 8 25 37 0 108.025 3.283 0.011 0.027 0.300 C5 P1 #2 N1 37 25 8 0 108.025 3.283 0.006 0.016 0.300 P1 O1 #3 C3 25 6 1 0 113.595 -1.986 0.011 -0.027 0.500 C3 O1 #3 P1 1 6 25 0 113.595 -1.986 0.024 -0.037 0.300 P1 N1 #4 C1 25 8 1 0 118.217 0.735 0.011 0.010 0.500 C1 N1 #4 P1 1 8 25 0 118.217 0.735 0.012 0.007 0.300 P1 N1 #4 C2 25 8 1 0 115.967 -1.515 0.011 -0.021 0.500 C2 N1 #4 P1 1 8 25 0 115.967 -1.515 0.014 -0.016 0.300 C1 N1 #4 C2 1 8 1 0 108.401 1.383 0.012 0.013 0.312 C2 N1 #4 C1 1 8 1 0 108.401 1.383 0.014 0.015 0.312 N1 C1 #5 H11 8 1 5 0 111.529 1.232 0.012 0.013 0.358 H11 C1 #5 N1 5 1 8 0 111.529 1.232 0.002 0.000 0.027 N1 C1 #5 H12 8 1 5 0 111.179 0.882 0.012 0.009 0.358 H12 C1 #5 N1 5 1 8 0 111.179 0.882 0.000 0.000 0.027 N1 C1 #5 H13 8 1 5 0 111.308 1.011 0.012 0.011 0.358 H13 C1 #5 N1 5 1 8 0 111.308 1.011 0.003 0.000 0.027 H11 C1 #5 H12 5 1 5 0 108.292 -0.544 0.002 0.000 0.115 H12 C1 #5 H11 5 1 5 0 108.292 -0.544 0.000 0.000 0.115 H11 C1 #5 H13 5 1 5 0 108.498 -0.338 0.002 0.000 0.115 H13 C1 #5 H11 5 1 5 0 108.498 -0.338 0.003 0.000 0.115 H12 C1 #5 H13 5 1 5 0 105.810 -3.026 0.000 0.000 0.115 H13 C1 #5 H12 5 1 5 0 105.810 -3.026 0.003 -0.003 0.115 N1 C2 #6 H21 8 1 5 0 111.428 1.131 0.014 0.014 0.358 H21 C2 #6 N1 5 1 8 0 111.428 1.131 0.003 0.000 0.027 N1 C2 #6 H22 8 1 5 0 111.290 0.993 0.014 0.012 0.358 H22 C2 #6 N1 5 1 8 0 111.290 0.993 0.002 0.000 0.027 N1 C2 #6 H23 8 1 5 0 111.031 0.734 0.014 0.009 0.358 H23 C2 #6 N1 5 1 8 0 111.031 0.734 0.001 0.000 0.027 H21 C2 #6 H22 5 1 5 0 108.650 -0.186 0.003 0.000 0.115 H22 C2 #6 H21 5 1 5 0 108.650 -0.186 0.002 0.000 0.115 H21 C2 #6 H23 5 1 5 0 105.962 -2.874 0.003 -0.002 0.115 H23 C2 #6 H21 5 1 5 0 105.962 -2.874 0.001 -0.001 0.115 H22 C2 #6 H23 5 1 5 0 108.278 -0.558 0.002 0.000 0.115 H23 C2 #6 H22 5 1 5 0 108.278 -0.558 0.001 0.000 0.115 O1 C3 #7 C4 6 1 37 0 108.159 0.181 0.024 0.003 0.310 C4 C3 #7 O1 37 1 6 0 108.159 0.181 0.023 0.002 0.160 O1 C3 #7 C10 6 1 1 0 108.471 0.338 0.024 0.009 0.417 C10 C3 #7 O1 1 1 6 0 108.471 0.338 0.012 0.002 0.173 O1 C3 #7 H3 6 1 5 0 107.087 -1.490 0.024 -0.040 0.436 H3 C3 #7 O1 5 1 6 0 107.087 -1.490 0.002 0.000 0.013 C4 C3 #7 C10 37 1 1 0 112.860 4.243 0.023 0.063 0.260 C10 C3 #7 C4 1 1 37 0 112.860 4.243 0.012 0.020 0.152 C4 C3 #7 H3 37 1 5 0 109.417 -0.074 0.023 -0.001 0.287 H3 C3 #7 C4 5 1 37 0 109.417 -0.074 0.002 0.000 0.074 C10 C3 #7 H3 1 1 5 0 110.646 0.097 0.012 0.001 0.227 H3 C3 #7 C10 5 1 1 0 110.646 0.097 0.002 0.000 0.070 C3 C4 #8 C5 1 37 37 0 113.307 -7.112 0.023 -0.196 0.485 C5 C4 #8 C3 37 37 1 0 113.307 -7.112 0.026 -0.143 0.311 C3 C4 #8 C9 1 37 37 0 126.598 6.179 0.023 0.170 0.485 C9 C4 #8 C3 37 37 1 0 126.598 6.179 0.016 0.075 0.311 C5 C4 #8 C9 37 37 37 0 120.094 0.117 0.026 -0.003 -0.411 C9 C4 #8 C5 37 37 37 0 120.094 0.117 0.016 -0.002 -0.411 P1 C5 #9 C4 25 37 37 0 108.883 -12.717 0.006 -0.101 0.500 C4 C5 #9 P1 37 37 25 0 108.883 -12.717 0.026 -0.247 0.300 P1 C5 #9 C6 25 37 37 0 129.642 8.042 0.006 0.064 0.500 C6 C5 #9 P1 37 37 25 0 129.642 8.042 0.013 0.080 0.300 C4 C5 #9 C6 37 37 37 0 121.474 1.497 0.026 -0.040 -0.411 C6 C5 #9 C4 37 37 37 0 121.474 1.497 0.013 -0.020 -0.411 C5 C6 #10 C7 37 37 37 0 118.477 -1.500 0.013 0.021 -0.411 C7 C6 #10 C5 37 37 37 0 118.477 -1.500 0.021 0.032 -0.411 C5 C6 #10 H6 37 37 5 0 120.677 0.106 0.013 0.001 0.250 H6 C6 #10 C5 5 37 37 0 120.677 0.106 0.002 0.000 0.279 C7 C6 #10 H6 37 37 5 0 120.846 0.275 0.021 0.004 0.250 H6 C6 #10 C7 5 37 37 0 120.846 0.275 0.002 0.000 0.279 C6 C7 #11 C8 37 37 37 0 120.420 0.443 0.021 -0.009 -0.411 C8 C7 #11 C6 37 37 37 0 120.420 0.443 0.028 -0.013 -0.411 C6 C7 #11 H7 37 37 5 0 119.856 -0.715 0.021 -0.009 0.250 H7 C7 #11 C6 5 37 37 0 119.856 -0.715 0.004 -0.002 0.279 C8 C7 #11 H7 37 37 5 0 119.723 -0.848 0.028 -0.015 0.250 H7 C7 #11 C8 5 37 37 0 119.723 -0.848 0.004 -0.002 0.279 C7 C8 #12 C9 37 37 37 0 120.676 0.699 0.028 -0.020 -0.411 C9 C8 #12 C7 37 37 37 0 120.676 0.699 0.023 -0.017 -0.411 C7 C8 #12 H8 37 37 5 0 119.543 -1.028 0.028 -0.018 0.250 H8 C8 #12 C7 5 37 37 0 119.543 -1.028 0.004 -0.003 0.279 C9 C8 #12 H8 37 37 5 0 119.780 -0.791 0.023 -0.012 0.250 H8 C8 #12 C9 5 37 37 0 119.780 -0.791 0.004 -0.002 0.279 C4 C9 #13 C8 37 37 37 0 118.857 -1.120 0.016 0.018 -0.411 C8 C9 #13 C4 37 37 37 0 118.857 -1.120 0.023 0.027 -0.411 C4 C9 #13 H9 37 37 5 0 121.143 0.572 0.016 0.006 0.250 H9 C9 #13 C4 5 37 37 0 121.143 0.572 0.002 0.001 0.279 C8 C9 #13 H9 37 37 5 0 120.000 -0.571 0.023 -0.008 0.250 H9 C9 #13 C8 5 37 37 0 120.000 -0.571 0.002 -0.001 0.279 C3 C10 #14 H101 1 1 5 0 111.691 1.142 0.012 0.008 0.227 H101 C10 #14 C3 5 1 1 0 111.691 1.142 0.002 0.000 0.070 C3 C10 #14 H102 1 1 5 0 111.201 0.652 0.012 0.005 0.227 H102 C10 #14 C3 5 1 1 0 111.201 0.652 0.003 0.000 0.070 C3 C10 #14 H103 1 1 5 0 110.339 -0.210 0.012 -0.001 0.227 H103 C10 #14 C3 5 1 1 0 110.339 -0.210 0.002 0.000 0.070 H101 C10 #14 H102 5 1 5 0 108.212 -0.624 0.002 0.000 0.115 H102 C10 #14 H101 5 1 5 0 108.212 -0.624 0.003 -0.001 0.115 H101 C10 #14 H103 5 1 5 0 108.535 -0.301 0.002 0.000 0.115 H103 C10 #14 H101 5 1 5 0 108.535 -0.301 0.002 0.000 0.115 H102 C10 #14 H103 5 1 5 0 106.687 -2.149 0.003 -0.002 0.115 H103 C10 #14 H102 5 1 5 0 106.687 -2.149 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3840 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C1 C2 #6 25 8 1 1 -42.500 0.000 0.000 P1 N1 C2 C1 #5 25 8 1 1 41.465 0.000 0.000 C1 N1 C2 P1 #2 1 8 1 25 -38.858 0.000 0.000 C3 C4 C5 C9 #13 1 37 37 37 0.266 0.000 0.040 C3 C4 C9 C5 #9 1 37 37 37 -0.305 0.000 0.040 C5 C4 C9 C3 #7 37 37 37 1 0.283 0.000 0.040 P1 C5 C4 C6 #10 25 37 37 37 0.272 0.000 0.035 P1 C5 C6 C4 #8 25 37 37 37 -0.335 0.000 0.035 C4 C5 C6 P1 #2 37 37 37 25 0.302 0.000 0.035 C5 C6 C7 H6 #22 37 37 37 5 0.129 0.000 0.015 C5 C6 H6 C7 #11 37 37 5 37 -0.131 0.000 0.015 C7 C6 H6 C5 #9 37 37 5 37 0.132 0.000 0.015 C6 C7 C8 H7 #23 37 37 37 5 0.173 0.000 0.015 C6 C7 H7 C8 #12 37 37 5 37 -0.172 0.000 0.015 C8 C7 H7 C6 #10 37 37 5 37 0.172 0.000 0.015 C7 C8 C9 H8 #24 37 37 37 5 0.217 0.000 0.015 C7 C8 H8 C9 #13 37 37 5 37 -0.214 0.000 0.015 C9 C8 H8 C7 #11 37 37 5 37 0.215 0.000 0.015 C4 C9 C8 H9 #25 37 37 37 5 -0.132 0.000 0.015 C4 C9 H9 C8 #12 37 37 5 37 0.135 0.000 0.015 C8 C9 H9 C4 #8 37 37 5 37 -0.133 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0005 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 P1 #2 O1 #3 C3 72 25 6 1 0 -114.289 0.636 0.000 0.000 0.650 S1 P1 #2 N1 #4 C1 72 25 8 1 0 179.063 0.000 0.000 0.000 0.316 S1 P1 #2 N1 #4 C2 72 25 8 1 0 -49.654 0.023 0.000 0.000 0.316 S1 P1 #2 C5 #9 C4 72 25 37 37 0 112.649 0.000 0.000 0.000 0.000 S1 P1 #2 C5 #9 C6 72 25 37 37 0 -66.997 0.000 0.000 0.000 0.000 P1 O1 #3 C3 #7 C4 25 6 1 37 5 -8.843 0.374 0.000 -0.200 0.400 P1 O1 #3 C3 #7 C10 25 6 1 1 0 113.882 0.195 0.000 0.000 0.200 P1 O1 #3 C3 #7 H3 25 6 1 5 0 -126.672 0.059 0.000 0.000 0.061 P1 N1 #4 C1 #5 H11 25 8 1 5 0 65.380 -0.238 0.000 -0.300 0.500 P1 N1 #4 C1 #5 H12 25 8 1 5 0 -55.597 -0.198 0.000 -0.300 0.500 P1 N1 #4 C1 #5 H13 25 8 1 5 0 -173.291 0.011 0.000 -0.300 0.500 P1 N1 #4 C2 #6 H21 25 8 1 5 0 173.030 0.012 0.000 -0.300 0.500 P1 N1 #4 C2 #6 H22 25 8 1 5 0 -65.529 -0.238 0.000 -0.300 0.500 P1 N1 #4 C2 #6 H23 25 8 1 5 0 55.165 -0.194 0.000 -0.300 0.500 P1 C5 #9 C4 #8 C3 25 37 37 1 5 0.102 0.000 0.000 6.000 0.000 P1 C5 #9 C4 #8 C9 25 37 37 37 0 179.794 0.000 0.000 7.000 0.000 P1 C5 #9 C6 #10 C7 25 37 37 37 0 179.988 0.000 0.000 7.000 0.000 P1 C5 #9 C6 #10 H6 25 37 37 5 0 0.138 0.000 0.000 7.000 0.000 O1 P1 #2 N1 #4 C1 6 25 8 1 0 -57.799 0.001 0.000 0.000 0.316 O1 P1 #2 N1 #4 C2 6 25 8 1 0 73.484 0.038 0.000 0.000 0.316 O1 P1 #2 C5 #9 C4 6 25 37 37 0 -4.594 0.000 0.000 0.000 0.000 O1 P1 #2 C5 #9 C6 6 25 37 37 0 175.759 0.000 0.000 0.000 0.000 O1 C3 #7 C4 #8 C5 6 1 37 37 5 5.304 0.000 0.000 0.000 0.000 O1 C3 #7 C4 #8 C9 6 1 37 37 0 -174.364 0.003 0.000 0.000 0.150 O1 C3 #7 C10 #14 H101 6 1 1 5 0 177.943 0.002 -0.654 1.072 0.279 O1 C3 #7 C10 #14 H102 6 1 1 5 0 -61.056 0.336 -0.654 1.072 0.279 O1 C3 #7 C10 #14 H103 6 1 1 5 0 57.126 0.253 -0.654 1.072 0.279 N1 P1 #2 O1 #3 C3 8 25 6 1 0 117.980 0.648 0.000 0.000 0.650 N1 P1 #2 C5 #9 C4 8 25 37 37 0 -110.333 0.000 0.000 0.000 0.000 N1 P1 #2 C5 #9 C6 8 25 37 37 0 70.020 0.000 0.000 0.000 0.000 C1 N1 #4 P1 #2 C5 1 8 25 37 0 42.383 0.063 0.000 0.000 0.316 C1 N1 #4 C2 #6 H21 1 8 1 5 0 -51.224 0.115 0.393 -0.385 0.562 C1 N1 #4 C2 #6 H22 1 8 1 5 0 70.217 -0.039 0.393 -0.385 0.562 C1 N1 #4 C2 #6 H23 1 8 1 5 0 -169.089 0.034 0.393 -0.385 0.562 C2 N1 #4 P1 #2 C5 1 8 25 37 0 173.666 0.009 0.000 0.000 0.316 C2 N1 #4 C1 #5 H11 1 8 1 5 0 -69.223 -0.038 0.393 -0.385 0.562 C2 N1 #4 C1 #5 H12 1 8 1 5 0 169.801 0.030 0.393 -0.385 0.562 C2 N1 #4 C1 #5 H13 1 8 1 5 0 52.107 0.101 0.393 -0.385 0.562 C3 O1 #3 P1 #2 C5 1 6 25 37 5 8.036 0.221 0.000 0.000 0.231 C3 C4 #8 C5 #9 C6 1 37 37 37 0 179.782 0.000 0.000 7.000 0.000 C3 C4 #8 C9 #13 C8 1 37 37 37 0 179.977 0.000 0.000 7.000 0.000 C3 C4 #8 C9 #13 H9 1 37 37 5 0 -0.177 0.000 0.000 7.000 0.000 C4 C3 #7 C10 #14 H101 37 1 1 5 0 -62.228 0.001 0.000 0.000 0.389 C4 C3 #7 C10 #14 H102 37 1 1 5 0 58.774 0.000 0.000 0.000 0.389 C4 C3 #7 C10 #14 H103 37 1 1 5 0 176.955 0.002 0.000 0.000 0.389 C4 C5 #9 C6 #10 C7 37 37 37 37 0 0.381 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 H6 37 37 37 5 0 -179.470 0.001 0.000 7.000 0.000 C4 C9 #13 C8 #12 C7 37 37 37 37 0 -0.008 0.000 0.000 7.000 0.000 C4 C9 #13 C8 #12 H8 37 37 37 5 0 179.742 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 C10 37 37 1 1 0 -114.705 0.371 0.000 0.449 0.000 C5 C4 #8 C3 #7 H3 37 37 1 5 0 121.630 0.086 0.000 -0.420 0.391 C5 C4 #8 C9 #13 C8 37 37 37 37 0 0.329 0.000 0.000 7.000 0.000 C5 C4 #8 C9 #13 H9 37 37 37 5 0 -179.825 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 C8 37 37 37 37 0 -0.054 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H7 37 37 37 5 0 -179.855 0.000 0.000 7.000 0.000 C6 C5 #9 C4 #8 C9 37 37 37 37 0 -0.525 0.001 0.000 7.000 0.000 C6 C7 #11 C8 #12 C9 37 37 37 37 0 -0.130 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H8 37 37 37 5 0 -179.881 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H9 37 37 37 5 0 -179.856 0.000 0.000 7.000 0.000 C8 C7 #11 C6 #10 H6 37 37 37 5 0 179.796 0.000 0.000 7.000 0.000 C9 C4 #8 C3 #7 C10 37 37 1 1 0 65.627 0.373 0.000 0.449 0.000 C9 C4 #8 C3 #7 H3 37 37 1 5 0 -58.038 -0.301 0.000 -0.420 0.391 C9 C8 #12 C7 #11 H7 37 37 37 5 0 179.670 0.000 0.000 7.000 0.000 H3 C3 #7 C10 #14 H101 5 1 1 5 0 60.755 -0.844 0.284 -1.386 0.314 H3 C3 #7 C10 #14 H102 5 1 1 5 0 -178.243 -0.001 0.284 -1.386 0.314 H3 C3 #7 C10 #14 H103 5 1 1 5 0 -60.062 -0.828 0.284 -1.386 0.314 H6 C6 #10 C7 #11 H7 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 H7 C7 #11 C8 #12 H8 5 37 37 5 0 -0.080 0.000 0.000 7.000 0.000 H8 C8 #12 C9 #13 H9 5 37 37 5 0 -0.106 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.0813 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -32.628 17.985 46.645 -28.660 -49.028 -1.585 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #5 S1 #1 4.454 -0.116 0.098 -0.214 -10.112 4.393 0.117 C1 #5 O1 #3 3.083 0.269 0.771 -0.502 -11.829 3.771 0.068 C2 #6 S1 #1 3.496 0.757 1.785 -1.028 -12.842 4.393 0.117 C2 #6 O1 #3 3.210 0.101 0.488 -0.387 -11.368 3.771 0.068 C3 #7 S1 #1 3.946 -0.025 0.445 -0.470 -17.877 4.393 0.117 C3 #7 N1 #4 3.629 -0.032 0.225 -0.257 -23.164 3.984 0.070 C3 #7 C1 #5 3.719 -0.057 0.139 -0.197 10.074 3.938 0.068 C3 #7 C2 #6 4.507 -0.044 0.012 -0.056 8.332 3.938 0.068 C4 #8 S1 #1 4.028 -0.031 0.475 -0.506 5.936 4.478 0.127 C4 #8 N1 #4 3.633 0.012 0.324 -0.312 7.839 4.115 0.069 C4 #8 C1 #5 3.648 -0.010 0.264 -0.274 -3.479 4.075 0.067 C5 #9 C1 #5 3.119 0.784 1.536 -0.752 -2.949 4.075 0.067 C5 #9 C2 #6 4.134 -0.066 0.055 -0.121 -2.234 4.075 0.067 C6 #10 S1 #1 3.909 0.064 0.679 -0.614 6.391 4.478 0.127 C6 #10 O1 #3 3.889 -0.063 0.073 -0.136 5.227 3.936 0.063 C6 #10 N1 #4 3.537 0.074 0.444 -0.371 8.413 4.115 0.069 C6 #10 C1 #5 3.789 -0.048 0.166 -0.214 -3.504 4.075 0.067 C6 #10 C3 #7 3.742 -0.038 0.194 -0.232 -4.172 4.075 0.067 C7 #11 S1 #1 5.170 -0.079 0.019 -0.099 6.463 4.478 0.127 C7 #11 P1 #2 4.093 -0.121 0.091 -0.212 -12.221 3.995 0.125 C7 #11 C3 #7 4.283 -0.061 0.035 -0.096 -4.868 4.075 0.067 C7 #11 C4 #8 2.783 4.122 6.023 -1.901 1.892 4.193 0.068 C8 #12 P1 #2 4.508 -0.087 0.026 -0.113 -14.814 3.995 0.125 C8 #12 C3 #7 3.835 -0.055 0.143 -0.198 -4.072 4.075 0.067 C8 #12 C5 #9 2.766 4.376 6.354 -1.978 1.844 4.193 0.068 C9 #13 S1 #1 5.267 -0.072 0.015 -0.087 6.345 4.478 0.127 C9 #13 P1 #2 3.917 -0.123 0.160 -0.284 -12.765 3.995 0.125 C9 #13 O1 #3 3.732 -0.055 0.123 -0.177 5.444 3.936 0.063 C9 #13 C1 #5 4.640 -0.044 0.012 -0.057 -2.868 4.075 0.067 C9 #13 C6 #10 2.821 3.615 5.361 -1.746 1.952 4.193 0.068 C10 #14 S1 #1 4.315 -0.116 0.147 -0.263 0.000 4.393 0.117 C10 #14 P1 #2 3.572 -0.094 0.328 -0.422 0.000 3.842 0.131 C10 #14 C5 #9 3.487 0.084 0.450 -0.367 0.000 4.075 0.067 C10 #14 C6 #10 4.701 -0.042 0.010 -0.052 0.000 4.075 0.067 C10 #14 C8 #12 4.511 -0.051 0.018 -0.068 0.000 4.075 0.067 C10 #14 C9 #13 3.239 0.442 1.033 -0.591 0.000 4.075 0.067 H11 #15 P1 #2 3.000 0.038 0.338 -0.300 0.000 3.449 0.061 H11 #15 O1 #3 2.772 0.092 0.323 -0.230 0.000 3.325 0.035 H11 #15 C2 #6 2.717 0.401 0.748 -0.347 0.000 3.599 0.028 H11 #15 C3 #7 3.299 -0.016 0.083 -0.099 0.000 3.599 0.028 H11 #15 C4 #8 3.588 -0.021 0.050 -0.071 0.000 3.793 0.025 H11 #15 C5 #9 3.465 -0.012 0.076 -0.089 0.000 3.793 0.025 H12 #16 P1 #2 2.919 0.107 0.465 -0.359 0.000 3.449 0.061 H12 #16 O1 #3 3.430 -0.034 0.024 -0.058 0.000 3.325 0.035 H12 #16 C2 #6 3.338 -0.019 0.072 -0.092 0.000 3.599 0.028 H12 #16 C3 #7 3.697 -0.027 0.020 -0.047 0.000 3.599 0.028 H12 #16 C4 #8 3.217 0.041 0.185 -0.144 0.000 3.793 0.025 H12 #16 C5 #9 2.688 0.759 1.213 -0.454 0.000 3.793 0.025 H12 #16 C6 #10 3.087 0.107 0.294 -0.187 0.000 3.793 0.025 H12 #16 C7 #11 3.855 -0.024 0.020 -0.044 0.000 3.793 0.025 H12 #16 C9 #13 3.968 -0.023 0.014 -0.037 0.000 3.793 0.025 H13 #17 P1 #2 3.637 -0.055 0.031 -0.086 0.000 3.449 0.061 H13 #17 C2 #6 2.575 0.779 1.268 -0.489 0.000 3.599 0.028 H21 #18 S1 #1 4.483 -0.032 0.015 -0.047 0.000 4.182 0.037 H21 #18 P1 #2 3.617 -0.056 0.033 -0.089 0.000 3.449 0.061 H21 #18 C1 #5 2.571 0.793 1.287 -0.494 0.000 3.599 0.028 H21 #18 H11 #15 3.010 -0.021 0.018 -0.040 0.000 2.970 0.022 H21 #18 H13 #17 2.282 0.241 0.480 -0.238 0.000 2.970 0.022 H22 #19 S1 #1 3.840 -0.022 0.109 -0.131 0.000 4.182 0.037 H22 #19 P1 #2 2.959 0.069 0.397 -0.328 0.000 3.449 0.061 H22 #19 O1 #3 2.914 0.014 0.180 -0.167 0.000 3.325 0.035 H22 #19 C1 #5 2.722 0.390 0.732 -0.342 0.000 3.599 0.028 H22 #19 H11 #15 2.610 0.007 0.107 -0.100 0.000 2.970 0.022 H22 #19 H13 #17 3.030 -0.021 0.017 -0.038 0.000 2.970 0.022 H23 #20 S1 #1 3.033 0.887 1.485 -0.598 0.000 4.182 0.037 H23 #20 P1 #2 2.872 0.162 0.560 -0.398 0.000 3.449 0.061 H23 #20 O1 #3 3.637 -0.028 0.011 -0.039 0.000 3.325 0.035 H23 #20 C1 #5 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028 H3 #21 P1 #2 3.331 -0.058 0.094 -0.152 0.000 3.449 0.061 H3 #21 C1 #5 3.687 -0.027 0.021 -0.048 0.000 3.599 0.028 H3 #21 C5 #9 3.162 0.064 0.224 -0.160 0.000 3.793 0.025 H3 #21 C9 #13 2.896 0.300 0.583 -0.282 0.000 3.793 0.025 H3 #21 H11 #15 3.006 -0.021 0.018 -0.040 0.000 2.970 0.022 H6 #22 S1 #1 3.829 -0.020 0.113 -0.133 -8.697 4.182 0.037 H6 #22 P1 #2 3.094 -0.012 0.234 -0.246 16.105 3.449 0.061 H6 #22 N1 #4 3.530 -0.026 0.045 -0.071 -11.241 3.667 0.028 H6 #22 C4 #8 3.416 -0.007 0.091 -0.097 -1.547 3.793 0.025 H6 #22 C8 #12 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H6 #22 C9 #13 3.907 -0.024 0.017 -0.040 -1.888 3.793 0.025 H7 #23 C4 #8 3.871 -0.024 0.019 -0.043 -1.823 3.793 0.025 H7 #23 C5 #9 3.380 -0.001 0.103 -0.104 -1.514 3.793 0.025 H7 #23 C9 #13 3.413 -0.006 0.091 -0.098 -1.618 3.793 0.025 H7 #23 H6 #22 2.493 0.048 0.182 -0.135 2.204 2.970 0.022 H8 #24 C4 #8 3.387 -0.002 0.100 -0.103 -1.560 3.793 0.025 H8 #24 C5 #9 3.854 -0.024 0.020 -0.044 -1.774 3.793 0.025 H8 #24 C6 #10 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025 H8 #24 H7 #23 2.478 0.055 0.196 -0.140 2.217 2.970 0.022 H9 #25 C3 #7 2.865 0.182 0.429 -0.247 5.428 3.599 0.028 H9 #25 C5 #9 3.409 -0.006 0.093 -0.098 -1.501 3.793 0.025 H9 #25 C6 #10 3.907 -0.024 0.017 -0.040 -1.888 3.793 0.025 H9 #25 C7 #11 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H9 #25 C10 #14 3.214 -0.003 0.114 -0.117 0.000 3.599 0.028 H9 #25 H3 #21 2.914 -0.021 0.027 -0.049 0.000 2.970 0.022 H9 #25 H8 #24 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H101 #26 O1 #3 3.371 -0.035 0.030 -0.065 0.000 3.325 0.035 H101 #26 C4 #8 2.820 0.428 0.762 -0.334 0.000 3.793 0.025 H101 #26 C5 #9 4.017 -0.022 0.012 -0.034 0.000 3.793 0.025 H101 #26 C9 #13 3.044 0.138 0.343 -0.205 0.000 3.793 0.025 H101 #26 H3 #21 2.531 0.031 0.153 -0.122 0.000 2.970 0.022 H101 #26 H9 #25 2.689 -0.008 0.075 -0.082 0.000 2.970 0.022 H102 #27 S1 #1 3.726 -0.002 0.157 -0.159 0.000 4.182 0.037 H102 #27 P1 #2 3.451 -0.061 0.060 -0.121 0.000 3.449 0.061 H102 #27 O1 #3 2.683 0.180 0.464 -0.284 0.000 3.325 0.035 H102 #27 C4 #8 2.787 0.497 0.857 -0.361 0.000 3.793 0.025 H102 #27 C5 #9 3.429 -0.008 0.086 -0.095 0.000 3.793 0.025 H102 #27 C9 #13 3.547 -0.019 0.057 -0.076 0.000 3.793 0.025 H102 #27 H3 #21 3.081 -0.020 0.013 -0.034 0.000 2.970 0.022 H103 #28 O1 #3 2.638 0.240 0.557 -0.317 0.000 3.325 0.035 H103 #28 C4 #8 3.468 -0.013 0.076 -0.088 0.000 3.793 0.025 H103 #28 H3 #21 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CESIUM TRIS(N-BROMOSUCCINIMIDE) BROMATE 981051412 New Structure Name/Conformational Index: FAMYUN RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR N1 #2 NC=O C2 #3 C=ON O2 #4 O=CN C3 #5 CR C4 #6 CR C5 #7 C=ON O5 #8 O=CN H31 #9 HC H32 #10 HC H41 #11 HC H42 #12 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 N1 #2 10 C2 #3 3 O2 #4 7 C3 #5 1 C4 #6 1 C5 #7 3 O5 #8 7 H31 #9 5 H32 #10 5 H41 #11 5 H42 #12 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 N1 #2 0.000 C2 #3 0.000 O2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 O5 #8 0.000 H31 #9 0.000 H32 #10 0.000 H41 #11 0.000 H42 #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 0.006 N1 #2 -0.126 C2 #3 0.569 O2 #4 -0.570 C3 #5 0.061 C4 #6 0.061 C5 #7 0.569 O5 #8 -0.570 H31 #9 0.000 H32 #10 0.000 H41 #11 0.000 H42 #12 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -21.88547 Bond Stretching 0.10017 Angle Bending 2.86854 Out-of-Plane Bending 0.00000 Stretch-Bend -0.15646 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 1.34726 Total Torsion 1.34726 Nonbonded vdW Repulsion 8.69972 vdW Attraction -6.72005 Net vdW 1.97968 Electrostatic -28.02464 RMS gradient = 3.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 N1 #2 13 10 0 1.868 1.878 -0.010 0.025 3.110 N1 #2 C2 #3 10 3 0 1.366 1.369 -0.003 0.005 5.829 N1 #2 C5 #7 10 3 0 1.366 1.369 -0.003 0.004 5.829 C2 #3 O2 #4 3 7 0 1.223 1.222 0.001 0.000 12.950 C2 #3 C3 #5 3 1 0 1.500 1.492 0.008 0.020 4.190 C3 #5 C4 #6 1 1 0 1.517 1.508 0.009 0.025 4.258 C3 #5 H31 #9 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #5 H32 #10 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #6 C5 #7 1 3 0 1.500 1.492 0.008 0.020 4.190 C4 #6 H41 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #6 H42 #12 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #7 O5 #8 3 7 0 1.223 1.222 0.001 0.000 12.950 TOTAL BOND STRAIN ENERGY = 0.1002 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- BR1 N1 #2 C2 13 10 3 0 123.226 118.867 4.359 0.403 0.998 BR1 N1 #2 C5 13 10 3 0 123.224 118.867 4.357 0.403 0.998 C2 N1 #2 C5 3 10 3 0 113.550 120.274 -6.724 0.736 0.709 N1 C2 #3 O2 10 3 7 0 128.132 127.152 0.980 0.019 0.907 N1 C2 #3 C3 10 3 1 0 108.399 112.735 -4.336 0.418 0.984 O2 C2 #3 C3 7 3 1 0 123.469 124.410 -0.941 0.018 0.938 C2 C3 #5 C4 3 1 1 0 104.830 107.517 -2.687 0.125 0.777 C2 C3 #5 H31 3 1 5 0 109.830 108.385 1.445 0.029 0.650 C2 C3 #5 H32 3 1 5 0 109.832 108.385 1.447 0.030 0.650 C4 C3 #5 H31 1 1 5 0 111.347 110.549 0.798 0.009 0.636 C4 C3 #5 H32 1 1 5 0 111.349 110.549 0.800 0.009 0.636 H31 C3 #5 H32 5 1 5 0 109.559 108.836 0.723 0.006 0.516 C3 C4 #6 C5 1 1 3 0 104.825 107.517 -2.692 0.126 0.777 C3 C4 #6 H41 1 1 5 0 111.355 110.549 0.806 0.009 0.636 C3 C4 #6 H42 1 1 5 0 111.354 110.549 0.805 0.009 0.636 C5 C4 #6 H41 3 1 5 0 109.825 108.385 1.440 0.029 0.650 C5 C4 #6 H42 3 1 5 0 109.826 108.385 1.441 0.029 0.650 H41 C4 #6 H42 5 1 5 0 109.560 108.836 0.724 0.006 0.516 N1 C5 #7 C4 10 3 1 0 108.396 112.735 -4.339 0.418 0.984 N1 C5 #7 O5 10 3 7 0 128.135 127.152 0.983 0.019 0.907 C4 C5 #7 O5 1 3 7 0 123.469 124.410 -0.941 0.018 0.938 TOTAL ANGLE STRAIN ENERGY = 2.8685 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- BR1 N1 #2 C2 13 10 3 0 123.226 4.359 -0.010 -0.057 0.500 C2 N1 #2 BR1 3 10 13 0 123.226 4.359 -0.003 -0.011 0.300 BR1 N1 #2 C5 13 10 3 0 123.224 4.357 -0.010 -0.057 0.500 C5 N1 #2 BR1 3 10 13 0 123.224 4.357 -0.003 -0.011 0.300 C2 N1 #2 C5 3 10 3 0 113.550 -6.724 -0.003 -0.012 -0.219 C5 N1 #2 C2 3 10 3 0 113.550 -6.724 -0.003 -0.012 -0.219 N1 C2 #3 O2 10 3 7 0 128.132 0.980 -0.003 -0.003 0.353 O2 C2 #3 N1 7 3 10 0 128.132 0.980 0.001 0.001 0.771 N1 C2 #3 C3 10 3 1 0 108.399 -4.336 -0.003 0.026 0.732 C3 C2 #3 N1 1 3 10 0 108.399 -4.336 0.008 -0.020 0.223 O2 C2 #3 C3 7 3 1 0 123.469 -0.941 0.001 -0.001 0.856 C3 C2 #3 O2 1 3 7 0 123.469 -0.941 0.008 -0.003 0.154 C2 C3 #5 C4 3 1 1 0 104.830 -2.687 0.008 -0.005 0.092 C4 C3 #5 C2 1 1 3 0 104.830 -2.687 0.009 -0.013 0.211 C2 C3 #5 H31 3 1 5 0 109.830 1.445 0.008 0.005 0.157 H31 C3 #5 C2 5 1 3 0 109.830 1.445 0.001 0.000 0.115 C2 C3 #5 H32 3 1 5 0 109.832 1.447 0.008 0.005 0.157 H32 C3 #5 C2 5 1 3 0 109.832 1.447 0.001 0.000 0.115 C4 C3 #5 H31 1 1 5 0 111.347 0.798 0.009 0.004 0.227 H31 C3 #5 C4 5 1 1 0 111.347 0.798 0.001 0.000 0.070 C4 C3 #5 H32 1 1 5 0 111.349 0.800 0.009 0.004 0.227 H32 C3 #5 C4 5 1 1 0 111.349 0.800 0.001 0.000 0.070 H31 C3 #5 H32 5 1 5 0 109.559 0.723 0.001 0.000 0.115 H32 C3 #5 H31 5 1 5 0 109.559 0.723 0.001 0.000 0.115 C3 C4 #6 C5 1 1 3 0 104.825 -2.692 0.009 -0.013 0.211 C5 C4 #6 C3 3 1 1 0 104.825 -2.692 0.008 -0.005 0.092 C3 C4 #6 H41 1 1 5 0 111.355 0.806 0.009 0.004 0.227 H41 C4 #6 C3 5 1 1 0 111.355 0.806 0.001 0.000 0.070 C3 C4 #6 H42 1 1 5 0 111.354 0.805 0.009 0.004 0.227 H42 C4 #6 C3 5 1 1 0 111.354 0.805 0.001 0.000 0.070 C5 C4 #6 H41 3 1 5 0 109.825 1.440 0.008 0.005 0.157 H41 C4 #6 C5 5 1 3 0 109.825 1.440 0.001 0.000 0.115 C5 C4 #6 H42 3 1 5 0 109.826 1.441 0.008 0.005 0.157 H42 C4 #6 C5 5 1 3 0 109.826 1.441 0.001 0.000 0.115 H41 C4 #6 H42 5 1 5 0 109.560 0.724 0.001 0.000 0.115 H42 C4 #6 H41 5 1 5 0 109.560 0.724 0.001 0.000 0.115 N1 C5 #7 C4 10 3 1 0 108.396 -4.339 -0.003 0.026 0.732 C4 C5 #7 N1 1 3 10 0 108.396 -4.339 0.008 -0.020 0.223 N1 C5 #7 O5 10 3 7 0 128.135 0.983 -0.003 -0.003 0.353 O5 C5 #7 N1 7 3 10 0 128.135 0.983 0.001 0.001 0.771 C4 C5 #7 O5 1 3 7 0 123.469 -0.941 0.008 -0.003 0.154 O5 C5 #7 C4 7 3 1 0 123.469 -0.941 0.001 -0.001 0.856 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1565 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- BR1 N1 C2 C5 #7 13 10 3 3 0.000 0.000 -0.020 BR1 N1 C5 C2 #3 13 10 3 3 0.000 0.000 -0.020 C2 N1 C5 BR1 #1 3 10 3 13 0.000 0.000 -0.020 N1 C2 O2 C3 #5 10 3 7 1 0.000 0.000 0.129 N1 C2 C3 O2 #4 10 3 1 7 0.000 0.000 0.129 O2 C2 C3 N1 #2 7 3 1 10 0.000 0.000 0.129 N1 C5 C4 O5 #8 10 3 1 7 0.000 0.000 0.129 N1 C5 O5 C4 #6 10 3 7 1 0.000 0.000 0.129 C4 C5 O5 N1 #2 1 3 7 10 0.000 0.000 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 N1 #2 C2 #3 O2 13 10 3 7 0 0.000 0.000 0.000 6.000 0.000 BR1 N1 #2 C2 #3 C3 13 10 3 1 0 180.000 0.000 0.000 6.000 0.000 BR1 N1 #2 C5 #7 C4 13 10 3 1 0 -179.999 0.000 0.000 6.000 0.000 BR1 N1 #2 C5 #7 O5 13 10 3 7 0 -0.005 0.000 0.000 6.000 0.000 N1 C2 #3 C3 #5 C4 10 3 1 1 5 0.001 0.000 0.000 0.000 0.000 N1 C2 #3 C3 #5 H31 10 3 1 5 0 119.722 0.506 -0.412 0.693 0.087 N1 C2 #3 C3 #5 H32 10 3 1 5 0 -119.723 0.506 -0.412 0.693 0.087 N1 C5 #7 C4 #6 C3 10 3 1 1 5 -0.003 0.000 0.000 0.000 0.000 N1 C5 #7 C4 #6 H41 10 3 1 5 0 -119.728 0.506 -0.412 0.693 0.087 N1 C5 #7 C4 #6 H42 10 3 1 5 0 119.722 0.506 -0.412 0.693 0.087 C2 N1 #2 C5 #7 C4 3 10 3 1 5 0.003 0.000 0.000 6.000 0.000 C2 N1 #2 C5 #7 O5 3 10 3 7 0 179.997 0.000 0.776 -0.585 -0.145 C2 C3 #5 C4 #6 C5 3 1 1 3 5 0.001 1.700 0.200 -0.800 1.500 C2 C3 #5 C4 #6 H41 3 1 1 5 0 118.698 -0.022 -0.256 0.058 0.000 C2 C3 #5 C4 #6 H42 3 1 1 5 0 -118.697 -0.022 -0.256 0.058 0.000 O2 C2 #3 N1 #2 C5 7 3 10 3 0 179.998 0.000 0.776 -0.585 -0.145 O2 C2 #3 C3 #5 C4 7 3 1 1 0 -179.999 0.000 0.825 0.139 0.325 O2 C2 #3 C3 #5 H31 7 3 1 5 0 -60.278 -0.568 0.659 -1.407 0.308 O2 C2 #3 C3 #5 H32 7 3 1 5 0 60.277 -0.568 0.659 -1.407 0.308 C3 C2 #3 N1 #2 C5 1 3 10 3 5 -0.002 0.000 0.000 6.000 0.000 C3 C4 #6 C5 #7 O5 1 1 3 7 0 -179.997 0.000 0.825 0.139 0.325 C5 C4 #6 C3 #5 H31 3 1 1 5 0 -118.701 -0.022 -0.256 0.058 0.000 C5 C4 #6 C3 #5 H32 3 1 1 5 0 118.706 -0.022 -0.256 0.058 0.000 O5 C5 #7 C4 #6 H41 7 3 1 5 0 60.277 -0.568 0.659 -1.407 0.308 O5 C5 #7 C4 #6 H42 7 3 1 5 0 -60.273 -0.568 0.659 -1.407 0.308 H31 C3 #5 C4 #6 H41 5 1 1 5 0 -0.004 0.598 0.284 -1.386 0.314 H31 C3 #5 C4 #6 H42 5 1 1 5 0 122.601 -0.606 0.284 -1.386 0.314 H32 C3 #5 C4 #6 H41 5 1 1 5 0 -122.597 -0.606 0.284 -1.386 0.314 H32 C3 #5 C4 #6 H42 5 1 1 5 0 0.008 0.598 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 1.3473 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -26.045 1.980 8.700 -6.720 -28.025 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #4 BR1 #1 3.201 0.866 2.067 -1.201 -0.262 4.013 0.138 C3 #5 BR1 #1 4.136 -0.156 0.166 -0.322 0.022 4.157 0.156 C4 #6 BR1 #1 4.136 -0.156 0.166 -0.322 0.022 4.157 0.156 C4 #6 O2 #4 3.571 -0.060 0.122 -0.182 -2.392 3.747 0.067 C5 #7 O2 #4 3.466 -0.037 0.192 -0.230 -22.977 3.776 0.066 O5 #8 BR1 #1 3.201 0.866 2.066 -1.201 -0.262 4.013 0.138 O5 #8 C2 #3 3.466 -0.037 0.192 -0.230 -22.977 3.776 0.066 O5 #8 C3 #5 3.571 -0.060 0.122 -0.182 -2.392 3.747 0.067 H31 #9 N1 #2 3.060 0.033 0.193 -0.160 0.000 3.563 0.030 H31 #9 O2 #4 2.746 0.086 0.316 -0.230 0.000 3.280 0.036 H31 #9 C5 #7 3.138 0.024 0.167 -0.142 0.000 3.633 0.027 H32 #10 N1 #2 3.060 0.033 0.193 -0.160 0.000 3.563 0.030 H32 #10 O2 #4 2.746 0.086 0.316 -0.230 0.000 3.280 0.036 H32 #10 C5 #7 3.138 0.024 0.167 -0.142 0.000 3.633 0.027 H41 #11 N1 #2 3.060 0.033 0.193 -0.160 0.000 3.563 0.030 H41 #11 C2 #3 3.138 0.024 0.167 -0.142 0.000 3.633 0.027 H41 #11 O5 #8 2.745 0.086 0.316 -0.230 0.000 3.280 0.036 H41 #11 H31 #9 2.314 0.197 0.415 -0.218 0.000 2.970 0.022 H41 #11 H32 #10 2.924 -0.021 0.026 -0.048 0.000 2.970 0.022 H42 #12 N1 #2 3.060 0.033 0.193 -0.160 0.000 3.563 0.030 H42 #12 C2 #3 3.138 0.024 0.167 -0.142 0.000 3.633 0.027 H42 #12 O5 #8 2.746 0.086 0.316 -0.230 0.000 3.280 0.036 H42 #12 H31 #9 2.924 -0.021 0.026 -0.048 0.000 2.970 0.022 H42 #12 H32 #10 2.314 0.197 0.415 -0.218 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: POTASSIUM 4,6-DIOXO-2-THIOXO-1,3,5,2LAMBDA-5--TRIAZAPHOSPHI 981051412 New Structure Name/Conformational Index: FAPLUD RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO N1 #2 NC=O N2 #3 NC=O N3 #4 NC=O C1 #5 CONN C2 #6 CONN S1 #7 S-P O1 #8 OP O2 #9 O=CN O3 #10 O=CN H1 #11 HNCO H2 #12 HNCO H3 #13 HNCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 N1 #2 10 N2 #3 10 N3 #4 10 C1 #5 3 C2 #6 3 S1 #7 72 O1 #8 32 O2 #9 7 O3 #10 7 H1 #11 28 H2 #12 28 H3 #13 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 C1 #5 0.000 C2 #6 0.000 S1 #7 0.000 O1 #8 0.000 O2 #9 0.000 O3 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.889 N1 #2 -0.686 N2 #3 -0.686 N3 #4 -0.490 C1 #5 0.690 C2 #6 0.690 S1 #7 -0.677 O1 #8 -0.700 O2 #9 -0.570 O3 #10 -0.570 H1 #11 0.370 H2 #12 0.370 H3 #13 0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -404.09032 Bond Stretching 2.34945 Angle Bending 6.56642 Out-of-Plane Bending -2.02160 Stretch-Bend 0.73615 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 7.40508 Total Torsion 7.40508 Nonbonded vdW Repulsion 13.20077 vdW Attraction -7.89904 Net vdW 5.30173 Electrostatic -424.42755 RMS gradient = 3.24E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 N1 #2 25 10 0 1.669 1.714 -0.045 0.608 3.820 P1 #1 N2 #3 25 10 0 1.669 1.714 -0.045 0.605 3.820 P1 #1 S1 #7 25 72 0 1.945 1.950 -0.005 0.007 3.744 P1 #1 O1 #8 25 32 0 1.505 1.510 -0.005 0.013 8.296 N1 #2 C2 #6 10 3 0 1.338 1.369 -0.031 0.416 5.829 N1 #2 H1 #11 10 28 0 1.005 1.015 -0.010 0.050 6.663 N2 #3 C1 #5 10 3 0 1.338 1.369 -0.031 0.416 5.829 N2 #3 H2 #12 10 28 0 1.005 1.015 -0.010 0.050 6.663 N3 #4 C1 #5 10 3 0 1.356 1.369 -0.013 0.072 5.829 N3 #4 C2 #6 10 3 0 1.356 1.369 -0.013 0.072 5.829 N3 #4 H3 #13 10 28 0 1.013 1.015 -0.002 0.003 6.663 C1 #5 O2 #9 3 7 0 1.226 1.222 0.004 0.019 12.950 C2 #6 O3 #10 3 7 0 1.227 1.222 0.005 0.019 12.950 TOTAL BOND STRAIN ENERGY = 2.3495 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 P1 #1 N2 10 25 10 0 97.685 98.856 -1.171 0.041 1.346 N1 P1 #1 S1 10 25 72 0 110.553 114.624 -4.071 0.382 1.021 N1 P1 #1 O1 10 25 32 0 108.512 110.640 -2.128 0.128 1.273 N2 P1 #1 S1 10 25 72 0 110.548 114.624 -4.076 0.382 1.021 N2 P1 #1 O1 10 25 32 0 108.507 110.640 -2.133 0.129 1.273 S1 P1 #1 O1 72 25 32 0 118.925 121.823 -2.898 0.197 1.050 P1 N1 #2 C2 25 10 3 0 121.736 122.157 -0.421 0.003 0.794 P1 N1 #2 H1 25 10 28 0 119.008 122.785 -3.777 0.143 0.447 C2 N1 #2 H1 3 10 28 0 117.221 120.277 -3.056 0.120 0.575 P1 N2 #3 C1 25 10 3 0 121.734 122.157 -0.423 0.003 0.794 P1 N2 #3 H2 25 10 28 0 119.009 122.785 -3.776 0.143 0.447 C1 N2 #3 H2 3 10 28 0 117.223 120.277 -3.054 0.120 0.575 C1 N3 #4 C2 3 10 3 0 124.335 120.274 4.061 0.249 0.709 C1 N3 #4 H3 3 10 28 0 113.806 120.277 -6.471 0.552 0.575 C2 N3 #4 H3 3 10 28 0 113.808 120.277 -6.469 0.551 0.575 N2 C1 #5 N3 10 3 10 0 117.555 114.923 2.632 0.240 1.612 N2 C1 #5 O2 10 3 7 0 120.905 127.152 -6.247 0.810 0.907 N3 C1 #5 O2 10 3 7 0 121.497 127.152 -5.655 0.661 0.907 N1 C2 #6 N3 10 3 10 0 117.555 114.923 2.632 0.240 1.612 N1 C2 #6 O3 10 3 7 0 120.905 127.152 -6.247 0.810 0.907 N3 C2 #6 O3 10 3 7 0 121.497 127.152 -5.655 0.661 0.907 TOTAL ANGLE STRAIN ENERGY = 6.5664 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 P1 #1 N2 10 25 10 0 97.685 -1.171 -0.045 0.040 0.300 N2 P1 #1 N1 10 25 10 0 97.685 -1.171 -0.045 0.040 0.300 N1 P1 #1 S1 10 25 72 0 110.553 -4.071 -0.045 0.115 0.250 S1 P1 #1 N1 72 25 10 0 110.553 -4.071 -0.005 0.013 0.250 N1 P1 #1 O1 10 25 32 0 108.512 -2.128 -0.045 0.072 0.300 O1 P1 #1 N1 32 25 10 0 108.512 -2.128 -0.005 0.007 0.300 N2 P1 #1 S1 10 25 72 0 110.548 -4.076 -0.045 0.115 0.250 S1 P1 #1 N2 72 25 10 0 110.548 -4.076 -0.005 0.013 0.250 N2 P1 #1 O1 10 25 32 0 108.507 -2.133 -0.045 0.072 0.300 O1 P1 #1 N2 32 25 10 0 108.507 -2.133 -0.005 0.007 0.300 S1 P1 #1 O1 72 25 32 0 118.925 -2.898 -0.005 0.009 0.250 O1 P1 #1 S1 32 25 72 0 118.925 -2.898 -0.005 0.008 0.250 P1 N1 #2 C2 25 10 3 0 121.736 -0.421 -0.045 0.024 0.500 C2 N1 #2 P1 3 10 25 0 121.736 -0.421 -0.031 0.010 0.300 P1 N1 #2 H1 25 10 28 0 119.008 -3.777 -0.045 0.149 0.350 H1 N1 #2 P1 28 10 25 0 119.008 -3.777 -0.010 0.005 0.050 C2 N1 #2 H1 3 10 28 0 117.221 -3.056 -0.031 0.032 0.137 H1 N1 #2 C2 28 10 3 0 117.221 -3.056 -0.010 0.005 0.066 P1 N2 #3 C1 25 10 3 0 121.734 -0.423 -0.045 0.024 0.500 C1 N2 #3 P1 3 10 25 0 121.734 -0.423 -0.031 0.010 0.300 P1 N2 #3 H2 25 10 28 0 119.009 -3.776 -0.045 0.149 0.350 H2 N2 #3 P1 28 10 25 0 119.009 -3.776 -0.010 0.005 0.050 C1 N2 #3 H2 3 10 28 0 117.223 -3.054 -0.031 0.032 0.137 H2 N2 #3 C1 28 10 3 0 117.223 -3.054 -0.010 0.005 0.066 C1 N3 #4 C2 3 10 3 0 124.335 4.061 -0.013 0.029 -0.219 C2 N3 #4 C1 3 10 3 0 124.335 4.061 -0.013 0.029 -0.219 C1 N3 #4 H3 3 10 28 0 113.806 -6.471 -0.013 0.029 0.137 H3 N3 #4 C1 28 10 3 0 113.806 -6.471 -0.002 0.003 0.066 C2 N3 #4 H3 3 10 28 0 113.808 -6.469 -0.013 0.029 0.137 H3 N3 #4 C2 28 10 3 0 113.808 -6.469 -0.002 0.003 0.066 N2 C1 #5 N3 10 3 10 0 117.555 2.632 -0.031 -0.212 1.050 N3 C1 #5 N2 10 3 10 0 117.555 2.632 -0.013 -0.090 1.050 N2 C1 #5 O2 10 3 7 0 120.905 -6.247 -0.031 0.169 0.353 O2 C1 #5 N2 7 3 10 0 120.905 -6.247 0.004 -0.054 0.771 N3 C1 #5 O2 10 3 7 0 121.497 -5.655 -0.013 0.065 0.353 O2 C1 #5 N3 7 3 10 0 121.497 -5.655 0.004 -0.049 0.771 N1 C2 #6 N3 10 3 10 0 117.555 2.632 -0.031 -0.212 1.050 N3 C2 #6 N1 10 3 10 0 117.555 2.632 -0.013 -0.090 1.050 N1 C2 #6 O3 10 3 7 0 120.905 -6.247 -0.031 0.169 0.353 O3 C2 #6 N1 7 3 10 0 120.905 -6.247 0.005 -0.055 0.771 N3 C2 #6 O3 10 3 7 0 121.497 -5.655 -0.013 0.065 0.353 O3 C2 #6 N3 7 3 10 0 121.497 -5.655 0.005 -0.050 0.771 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7361 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C2 H1 #11 25 10 3 28 14.535 -0.093 -0.020 P1 N1 H1 C2 #6 25 10 28 3 -14.126 -0.087 -0.020 C2 N1 H1 P1 #1 3 10 28 25 13.888 -0.085 -0.020 P1 N2 C1 H2 #12 25 10 3 28 -14.533 -0.093 -0.020 P1 N2 H2 C1 #5 25 10 28 3 14.125 -0.087 -0.020 C1 N2 H2 P1 #1 3 10 28 25 -13.887 -0.085 -0.020 C1 N3 C2 H3 #13 3 10 3 28 30.167 -0.599 -0.030 C1 N3 H3 C2 #6 3 10 28 3 -26.972 -0.478 -0.030 C2 N3 H3 C1 #5 3 10 28 3 26.972 -0.478 -0.030 N2 C1 N3 O2 #9 10 3 10 7 2.010 0.010 0.113 N2 C1 O2 N3 #4 10 3 7 10 -2.077 0.011 0.113 N3 C1 O2 N2 #3 10 3 7 10 2.090 0.011 0.113 N1 C2 N3 O3 #10 10 3 10 7 -2.014 0.010 0.113 N1 C2 O3 N3 #4 10 3 7 10 2.081 0.011 0.113 N3 C2 O3 N1 #2 10 3 7 10 -2.094 0.011 0.113 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.0216 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 N1 #2 C2 #6 N3 25 10 3 10 0 11.531 0.240 0.000 6.000 0.000 P1 N1 #2 C2 #6 O3 25 10 3 7 0 -170.816 0.153 0.000 6.000 0.000 P1 N2 #3 C1 #5 N3 25 10 3 10 0 -11.528 0.240 0.000 6.000 0.000 P1 N2 #3 C1 #5 O2 25 10 3 7 0 170.815 0.153 0.000 6.000 0.000 N1 P1 #1 N2 #3 C1 10 25 10 3 0 38.346 0.000 0.000 0.000 0.000 N1 P1 #1 N2 #3 H2 10 25 10 28 0 -158.329 0.000 0.000 0.000 0.000 N1 C2 #6 N3 #4 C1 10 3 10 3 0 27.810 1.306 0.000 6.000 0.000 N1 C2 #6 N3 #4 H3 10 3 10 28 0 174.493 0.059 0.000 3.495 1.291 N2 P1 #1 N1 #2 C2 10 25 10 3 0 -38.347 0.000 0.000 0.000 0.000 N2 P1 #1 N1 #2 H1 10 25 10 28 0 158.329 0.000 0.000 0.000 0.000 N2 C1 #5 N3 #4 C2 10 3 10 3 0 -27.811 1.306 0.000 6.000 0.000 N2 C1 #5 N3 #4 H3 10 3 10 28 0 -174.494 0.059 0.000 3.495 1.291 N3 C1 #5 N2 #3 H2 10 3 10 28 0 -175.136 0.046 0.000 3.495 1.291 N3 C2 #6 N1 #2 H1 10 3 10 28 0 175.138 0.046 0.000 3.495 1.291 C1 N2 #3 P1 #1 S1 3 10 25 72 0 153.744 0.000 0.000 0.000 0.000 C1 N2 #3 P1 #1 O1 3 10 25 32 0 -74.176 0.000 0.000 0.000 0.000 C1 N3 #4 C2 #6 O3 3 10 3 7 0 -149.829 -0.168 0.776 -0.585 -0.145 C2 N1 #2 P1 #1 S1 3 10 25 72 0 -153.742 0.000 0.000 0.000 0.000 C2 N1 #2 P1 #1 O1 3 10 25 32 0 74.170 0.000 0.000 0.000 0.000 C2 N3 #4 C1 #5 O2 3 10 3 7 0 149.832 -0.168 0.776 -0.585 -0.145 S1 P1 #1 N1 #2 H1 72 25 10 28 0 42.935 0.000 0.000 0.000 0.000 S1 P1 #1 N2 #3 H2 72 25 10 28 0 -42.931 0.000 0.000 0.000 0.000 O1 P1 #1 N1 #2 H1 32 25 10 28 0 -89.153 0.000 0.000 0.000 0.000 O1 P1 #1 N2 #3 H2 32 25 10 28 0 89.150 0.000 0.000 0.000 0.000 O2 C1 #5 N2 #3 H2 7 3 10 28 0 7.207 1.070 1.435 4.975 -0.454 O2 C1 #5 N3 #4 H3 7 3 10 28 0 3.148 0.998 1.435 4.975 -0.454 O3 C2 #6 N1 #2 H1 7 3 10 28 0 -7.209 1.070 1.435 4.975 -0.454 O3 C2 #6 N3 #4 H3 7 3 10 28 0 -3.146 0.998 1.435 4.975 -0.454 TOTAL TORSION STRAIN ENERGY = 7.4051 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -419.126 5.302 13.201 -7.899 -424.428 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #4 P1 #1 2.864 2.095 3.837 -1.742 -79.122 3.816 0.136 C1 #5 N1 #2 2.796 2.106 3.379 -1.273 -41.418 3.938 0.070 C2 #6 N2 #3 2.796 2.106 3.379 -1.273 -41.417 3.938 0.070 S1 #7 N3 #4 4.627 -0.106 0.058 -0.164 23.564 4.379 0.118 S1 #7 C1 #5 4.204 -0.108 0.216 -0.324 -27.363 4.407 0.119 S1 #7 C2 #6 4.204 -0.108 0.216 -0.324 -27.363 4.407 0.119 O1 #8 N3 #4 3.312 0.021 0.355 -0.333 33.877 3.767 0.072 O1 #8 C1 #5 3.252 0.104 0.495 -0.391 -36.430 3.823 0.068 O1 #8 C2 #6 3.252 0.104 0.495 -0.391 -36.430 3.823 0.068 O2 #9 P1 #1 3.765 -0.129 0.083 -0.213 -70.306 3.623 0.137 O2 #9 N1 #2 3.998 -0.060 0.027 -0.087 32.080 3.717 0.070 O2 #9 C2 #6 3.464 -0.037 0.194 -0.230 -27.875 3.776 0.066 O3 #10 P1 #1 3.765 -0.129 0.083 -0.213 -70.307 3.623 0.137 O3 #10 N2 #3 3.998 -0.060 0.027 -0.087 32.080 3.717 0.070 O3 #10 C1 #5 3.464 -0.037 0.193 -0.230 -27.875 3.776 0.066 H1 #11 S1 #7 3.132 -0.024 0.011 -0.035 -19.617 2.924 0.028 H1 #11 O3 #10 2.436 -0.019 0.020 -0.039 -21.126 2.443 0.019 H2 #12 S1 #7 3.132 -0.024 0.011 -0.035 -19.617 2.924 0.028 H2 #12 O2 #9 2.436 -0.019 0.020 -0.039 -21.126 2.443 0.019 H3 #13 O2 #9 2.409 -0.019 0.023 -0.042 -21.360 2.443 0.019 H3 #13 O3 #10 2.409 -0.019 0.023 -0.042 -21.359 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: PYRIDO(1'',2''.1',2')IMIDAZO(4',5'.4,5)IMIDAZO(1,2-A)PYRIDI 981051412 New Structure Name/Conformational Index: FARMAM RING 1 HAS 4 SUBRINGS PI PAIR ON SP2-N 16 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 16 SUBRING 2 has 6 PI electrons PI PAIR ON SP2-N 14 SUBRING 3 has 6 PI electrons PI PAIR ON SP2-N 14 SUBRING 4 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 C=C C41 #5 C5A N5 #6 N5B C51 #7 C5B N6 #8 N5B C61 #9 C5A C7 #10 C=C C8 #11 C=C C9 #12 C=C C10 #13 C=C N11 #14 NPYL C111 #15 C5A N12 #16 NPYL H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 2 C41 #5 63 N5 #6 66 C51 #7 64 N6 #8 66 C61 #9 63 C7 #10 2 C8 #11 2 C9 #12 2 C10 #13 2 N11 #14 39 C111 #15 63 N12 #16 39 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C41 #5 0.000 N5 #6 0.000 C51 #7 0.000 N6 #8 0.000 C61 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 N11 #14 0.000 C111 #15 0.000 N12 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.181 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.105 C41 #5 0.142 N5 #6 -0.565 C51 #7 0.454 N6 #8 -0.565 C61 #9 0.142 C7 #10 -0.105 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.181 N11 #14 0.334 C111 #15 -0.303 N12 #16 0.334 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H7 #21 0.150 H8 #22 0.150 H9 #23 0.150 H10 #24 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 15.32887 Bond Stretching 3.59783 Angle Bending 8.84701 Out-of-Plane Bending 0.00000 Stretch-Bend -1.37337 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 1.13000 Total Torsion 1.13000 Nonbonded vdW Repulsion 48.29819 vdW Attraction -24.72052 Net vdW 23.57767 Electrostatic -20.45028 RMS gradient = 3.20E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.344 1.333 0.011 0.084 9.505 C1 #1 N12 #16 2 39 1 1.391 1.368 0.023 0.233 6.164 C1 #1 H1 #17 2 5 0 1.081 1.083 -0.002 0.002 5.170 C2 #2 C3 #3 2 2 1 1.456 1.430 0.026 0.241 5.310 C2 #2 H2 #18 2 5 0 1.085 1.083 0.002 0.001 5.170 C3 #3 C4 #4 2 2 0 1.348 1.333 0.015 0.140 9.505 C3 #3 H3 #19 2 5 0 1.086 1.083 0.003 0.004 5.170 C4 #4 C41 #5 2 63 1 1.424 1.400 0.024 0.243 6.030 C4 #4 H4 #20 2 5 0 1.084 1.083 0.001 0.000 5.170 C41 #5 N5 #6 63 66 0 1.322 1.313 0.009 0.053 8.326 C41 #5 N12 #16 63 39 0 1.402 1.364 0.038 0.601 6.301 N5 #6 C51 #7 66 64 0 1.358 1.369 -0.011 0.039 4.456 C51 #7 N6 #8 64 66 0 1.358 1.369 -0.011 0.039 4.456 C51 #7 C111 #15 64 63 0 1.356 1.377 -0.021 0.245 7.118 N6 #8 C61 #9 66 63 0 1.322 1.313 0.009 0.052 8.326 C61 #9 C7 #10 63 2 1 1.424 1.400 0.024 0.243 6.030 C61 #9 N11 #14 63 39 0 1.402 1.364 0.038 0.600 6.301 C7 #10 C8 #11 2 2 0 1.348 1.333 0.015 0.141 9.505 C7 #10 H7 #21 2 5 0 1.084 1.083 0.001 0.001 5.170 C8 #11 C9 #12 2 2 1 1.456 1.430 0.026 0.241 5.310 C8 #11 H8 #22 2 5 0 1.086 1.083 0.003 0.004 5.170 C9 #12 C10 #13 2 2 0 1.344 1.333 0.011 0.084 9.505 C9 #12 H9 #23 2 5 0 1.085 1.083 0.002 0.001 5.170 C10 #13 N11 #14 2 39 1 1.391 1.368 0.023 0.234 6.164 C10 #13 H10 #24 2 5 0 1.081 1.083 -0.002 0.002 5.170 N11 #14 C111 #15 39 63 0 1.355 1.364 -0.009 0.036 6.301 C111 #15 N12 #16 63 39 0 1.355 1.364 -0.009 0.036 6.301 TOTAL BOND STRAIN ENERGY = 3.5978 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N12 2 2 39 1 119.063 122.360 -3.297 0.238 0.976 C2 C1 #1 H1 2 2 5 0 122.889 121.004 1.885 0.041 0.535 N12 C1 #1 H1 39 2 5 1 118.048 115.724 2.324 0.076 0.655 C1 C2 #2 C3 2 2 2 1 119.086 121.550 -2.464 0.101 0.747 C1 C2 #2 H2 2 2 5 0 122.040 121.004 1.036 0.012 0.535 C3 C2 #2 H2 2 2 5 1 118.874 118.442 0.432 0.002 0.463 C2 C3 #3 C4 2 2 2 1 121.655 121.550 0.105 0.000 0.747 C2 C3 #3 H3 2 2 5 1 117.830 118.442 -0.612 0.004 0.463 C4 C3 #3 H3 2 2 5 0 120.516 121.004 -0.488 0.003 0.535 C3 C4 #4 C41 2 2 63 1 119.783 118.277 1.506 0.047 0.948 C3 C4 #4 H4 2 2 5 0 121.770 121.004 0.766 0.007 0.535 C41 C4 #4 H4 63 2 5 1 118.447 120.000 -1.553 0.029 0.550 C4 C41 #5 N5 2 63 66 1 131.293 132.383 -1.090 0.022 0.828 C4 C41 #5 N12 2 63 39 1 116.874 117.864 -0.990 0.022 1.027 N5 C41 #5 N12 66 63 39 0 111.833 110.865 0.968 0.021 1.012 C41 N5 #6 C51 63 66 64 0 104.316 103.779 0.537 0.008 1.206 N5 C51 #7 N6 66 64 66 0 136.453 129.624 6.829 0.907 0.932 N5 C51 #7 C111 66 64 63 0 111.771 111.621 0.150 0.001 1.038 N6 C51 #7 C111 66 64 63 0 111.776 111.621 0.155 0.001 1.038 C51 N6 #8 C61 64 66 63 0 104.315 103.779 0.536 0.008 1.206 N6 C61 #9 C7 66 63 2 1 131.292 132.383 -1.091 0.022 0.828 N6 C61 #9 N11 66 63 39 0 111.835 110.865 0.970 0.021 1.012 C7 C61 #9 N11 2 63 39 1 116.872 117.864 -0.992 0.022 1.027 C61 C7 #10 C8 63 2 2 1 119.784 118.277 1.507 0.047 0.948 C61 C7 #10 H7 63 2 5 1 118.447 120.000 -1.553 0.029 0.550 C8 C7 #10 H7 2 2 5 0 121.770 121.004 0.766 0.007 0.535 C7 C8 #11 C9 2 2 2 1 121.654 121.550 0.104 0.000 0.747 C7 C8 #11 H8 2 2 5 0 120.517 121.004 -0.487 0.003 0.535 C9 C8 #11 H8 2 2 5 1 117.829 118.442 -0.613 0.004 0.463 C8 C9 #12 C10 2 2 2 1 119.086 121.550 -2.464 0.101 0.747 C8 C9 #12 H9 2 2 5 1 118.878 118.442 0.436 0.002 0.463 C10 C9 #12 H9 2 2 5 0 122.037 121.004 1.033 0.012 0.535 C9 C10 #13 N11 2 2 39 1 119.063 122.360 -3.297 0.238 0.976 C9 C10 #13 H10 2 2 5 0 122.888 121.004 1.884 0.041 0.535 N11 C10 #13 H10 39 2 5 1 118.049 115.724 2.325 0.076 0.655 C61 N11 #14 C10 63 39 2 1 123.541 130.275 -6.734 0.893 0.858 C61 N11 #14 C111 63 39 63 0 105.040 109.599 -4.559 0.542 1.152 C10 N11 #14 C111 2 39 63 1 131.419 130.275 1.144 0.024 0.858 C51 C111 #15 N11 64 63 39 0 107.034 107.255 -0.221 0.001 0.813 C51 C111 #15 N12 64 63 39 0 107.041 107.255 -0.214 0.001 0.813 N11 C111 #15 N12 39 63 39 0 145.925 131.461 14.464 3.752 0.910 C1 N12 #16 C41 2 39 63 1 123.539 130.275 -6.736 0.894 0.858 C1 N12 #16 C111 2 39 63 1 131.422 130.275 1.147 0.025 0.858 C41 N12 #16 C111 63 39 63 0 105.039 109.599 -4.560 0.542 1.152 TOTAL ANGLE STRAIN ENERGY = 8.8470 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N12 2 2 39 2 119.063 -3.297 0.011 -0.028 0.300 N12 C1 #1 C2 39 2 2 2 119.063 -3.297 0.023 -0.058 0.300 C2 C1 #1 H1 2 2 5 0 122.889 1.885 0.011 0.011 0.207 H1 C1 #1 C2 5 2 2 0 122.889 1.885 -0.002 -0.002 0.157 N12 C1 #1 H1 39 2 5 2 118.048 2.324 0.023 0.041 0.300 H1 C1 #1 N12 5 2 39 2 118.048 2.324 -0.002 -0.001 0.100 C1 C2 #2 C3 2 2 2 1 119.086 -2.464 0.011 -0.015 0.219 C3 C2 #2 C1 2 2 2 1 119.086 -2.464 0.026 -0.040 0.250 C1 C2 #2 H2 2 2 5 0 122.040 1.036 0.011 0.006 0.207 H2 C2 #2 C1 5 2 2 0 122.040 1.036 0.002 0.001 0.157 C3 C2 #2 H2 2 2 5 1 118.874 0.432 0.026 0.007 0.267 H2 C2 #2 C3 5 2 2 1 118.874 0.432 0.002 0.000 0.159 C2 C3 #3 C4 2 2 2 1 121.655 0.105 0.026 0.002 0.250 C4 C3 #3 C2 2 2 2 1 121.655 0.105 0.015 0.001 0.219 C2 C3 #3 H3 2 2 5 1 117.830 -0.612 0.026 -0.011 0.267 H3 C3 #3 C2 5 2 2 1 117.830 -0.612 0.003 -0.001 0.159 C4 C3 #3 H3 2 2 5 0 120.516 -0.488 0.015 -0.004 0.207 H3 C3 #3 C4 5 2 2 0 120.516 -0.488 0.003 -0.001 0.157 C3 C4 #4 C41 2 2 63 2 119.783 1.506 0.015 0.016 0.300 C41 C4 #4 C3 63 2 2 2 119.783 1.506 0.024 0.027 0.300 C3 C4 #4 H4 2 2 5 0 121.770 0.766 0.015 0.006 0.207 H4 C4 #4 C3 5 2 2 0 121.770 0.766 0.001 0.000 0.157 C41 C4 #4 H4 63 2 5 2 118.447 -1.553 0.024 -0.028 0.300 H4 C4 #4 C41 5 2 63 2 118.447 -1.553 0.001 0.000 0.100 C4 C41 #5 N5 2 63 66 1 131.293 -1.090 0.024 -0.020 0.300 N5 C41 #5 C4 66 63 2 1 131.293 -1.090 0.009 -0.008 0.300 C4 C41 #5 N12 2 63 39 1 116.874 -0.990 0.024 -0.018 0.300 N12 C41 #5 C4 39 63 2 1 116.874 -0.990 0.038 -0.028 0.300 N5 C41 #5 N12 66 63 39 0 111.833 0.968 0.009 0.012 0.525 N12 C41 #5 N5 39 63 66 0 111.833 0.968 0.038 0.040 0.436 C41 N5 #6 C51 63 66 64 0 104.316 0.537 0.009 0.003 0.213 C51 N5 #6 C41 64 66 63 0 104.316 0.537 -0.011 0.003 -0.173 N5 C51 #7 N6 66 64 66 0 136.453 6.829 -0.011 -0.056 0.300 N6 C51 #7 N5 66 64 66 0 136.453 6.829 -0.011 -0.056 0.300 N5 C51 #7 C111 66 64 63 0 111.771 0.150 -0.011 0.000 0.078 C111 C51 #7 N5 63 64 66 0 111.771 0.150 -0.021 -0.001 0.171 N6 C51 #7 C111 66 64 63 0 111.776 0.155 -0.011 0.000 0.078 C111 C51 #7 N6 63 64 66 0 111.776 0.155 -0.021 -0.001 0.171 C51 N6 #8 C61 64 66 63 0 104.315 0.536 -0.011 0.003 -0.173 C61 N6 #8 C51 63 66 64 0 104.315 0.536 0.009 0.003 0.213 N6 C61 #9 C7 66 63 2 1 131.292 -1.091 0.009 -0.008 0.300 C7 C61 #9 N6 2 63 66 1 131.292 -1.091 0.024 -0.020 0.300 N6 C61 #9 N11 66 63 39 0 111.835 0.970 0.009 0.012 0.525 N11 C61 #9 N6 39 63 66 0 111.835 0.970 0.038 0.040 0.436 C7 C61 #9 N11 2 63 39 1 116.872 -0.992 0.024 -0.018 0.300 N11 C61 #9 C7 39 63 2 1 116.872 -0.992 0.038 -0.028 0.300 C61 C7 #10 C8 63 2 2 2 119.784 1.507 0.024 0.028 0.300 C8 C7 #10 C61 2 2 63 2 119.784 1.507 0.015 0.017 0.300 C61 C7 #10 H7 63 2 5 2 118.447 -1.553 0.024 -0.028 0.300 H7 C7 #10 C61 5 2 63 2 118.447 -1.553 0.001 0.000 0.100 C8 C7 #10 H7 2 2 5 0 121.770 0.766 0.015 0.006 0.207 H7 C7 #10 C8 5 2 2 0 121.770 0.766 0.001 0.000 0.157 C7 C8 #11 C9 2 2 2 1 121.654 0.104 0.015 0.001 0.219 C9 C8 #11 C7 2 2 2 1 121.654 0.104 0.026 0.002 0.250 C7 C8 #11 H8 2 2 5 0 120.517 -0.487 0.015 -0.004 0.207 H8 C8 #11 C7 5 2 2 0 120.517 -0.487 0.003 -0.001 0.157 C9 C8 #11 H8 2 2 5 1 117.829 -0.613 0.026 -0.011 0.267 H8 C8 #11 C9 5 2 2 1 117.829 -0.613 0.003 -0.001 0.159 C8 C9 #12 C10 2 2 2 1 119.086 -2.464 0.026 -0.040 0.250 C10 C9 #12 C8 2 2 2 1 119.086 -2.464 0.011 -0.015 0.219 C8 C9 #12 H9 2 2 5 1 118.878 0.436 0.026 0.008 0.267 H9 C9 #12 C8 5 2 2 1 118.878 0.436 0.002 0.000 0.159 C10 C9 #12 H9 2 2 5 0 122.037 1.033 0.011 0.006 0.207 H9 C9 #12 C10 5 2 2 0 122.037 1.033 0.002 0.001 0.157 C9 C10 #13 N11 2 2 39 2 119.063 -3.297 0.011 -0.028 0.300 N11 C10 #13 C9 39 2 2 2 119.063 -3.297 0.023 -0.058 0.300 C9 C10 #13 H10 2 2 5 0 122.888 1.884 0.011 0.011 0.207 H10 C10 #13 C9 5 2 2 0 122.888 1.884 -0.002 -0.002 0.157 N11 C10 #13 H10 39 2 5 2 118.049 2.325 0.023 0.041 0.300 H10 C10 #13 N11 5 2 39 2 118.049 2.325 -0.002 -0.001 0.100 C61 N11 #14 C10 63 39 2 1 123.541 -6.734 0.038 -0.192 0.300 C10 N11 #14 C61 2 39 63 1 123.541 -6.734 0.023 -0.119 0.300 C61 N11 #14 C111 63 39 63 0 105.040 -4.559 0.038 -0.203 0.469 C111 N11 #14 C61 63 39 63 0 105.040 -4.559 -0.009 0.047 0.469 C10 N11 #14 C111 2 39 63 1 131.419 1.144 0.023 0.020 0.300 C111 N11 #14 C10 63 39 2 1 131.419 1.144 -0.009 -0.008 0.300 C51 C111 #15 N11 64 63 39 0 107.034 -0.221 -0.021 0.005 0.409 N11 C111 #15 C51 39 63 64 0 107.034 -0.221 -0.009 0.002 0.422 C51 C111 #15 N12 64 63 39 0 107.041 -0.214 -0.021 0.005 0.409 N12 C111 #15 C51 39 63 64 0 107.041 -0.214 -0.009 0.002 0.422 N11 C111 #15 N12 39 63 39 0 145.925 14.464 -0.009 -0.096 0.300 N12 C111 #15 N11 39 63 39 0 145.925 14.464 -0.009 -0.096 0.300 C1 N12 #16 C41 2 39 63 1 123.539 -6.736 0.023 -0.119 0.300 C41 N12 #16 C1 63 39 2 1 123.539 -6.736 0.038 -0.192 0.300 C1 N12 #16 C111 2 39 63 1 131.422 1.147 0.023 0.020 0.300 C111 N12 #16 C1 63 39 2 1 131.422 1.147 -0.009 -0.008 0.300 C41 N12 #16 C111 63 39 63 0 105.039 -4.560 0.038 -0.203 0.469 C111 N12 #16 C41 63 39 63 0 105.039 -4.560 -0.009 0.047 0.469 TOTAL STRETCH-BEND STRAIN ENERGY = -1.3734 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N12 H1 #17 2 2 39 5 0.000 0.000 0.020 C2 C1 H1 N12 #16 2 2 5 39 0.000 0.000 0.020 N12 C1 H1 C2 #2 39 2 5 2 0.000 0.000 0.020 C1 C2 C3 H2 #18 2 2 2 5 0.000 0.000 0.013 C1 C2 H2 C3 #3 2 2 5 2 0.000 0.000 0.013 C3 C2 H2 C1 #1 2 2 5 2 0.000 0.000 0.013 C2 C3 C4 H3 #19 2 2 2 5 0.000 0.000 0.013 C2 C3 H3 C4 #4 2 2 5 2 0.000 0.000 0.013 C4 C3 H3 C2 #2 2 2 5 2 0.000 0.000 0.013 C3 C4 C41 H4 #20 2 2 63 5 0.000 0.000 0.013 C3 C4 H4 C41 #5 2 2 5 63 0.000 0.000 0.013 C41 C4 H4 C3 #3 63 2 5 2 0.000 0.000 0.013 C4 C41 N5 N12 #16 2 63 66 39 0.000 0.000 0.050 C4 C41 N12 N5 #6 2 63 39 66 0.000 0.000 0.050 N5 C41 N12 C4 #4 66 63 39 2 0.000 0.000 0.050 N5 C51 N6 C111 #15 66 64 66 63 0.000 0.000 0.040 N5 C51 C111 N6 #8 66 64 63 66 0.000 0.000 0.040 N6 C51 C111 N5 #6 66 64 63 66 0.000 0.000 0.040 N6 C61 C7 N11 #14 66 63 2 39 0.000 0.000 0.050 N6 C61 N11 C7 #10 66 63 39 2 0.000 0.000 0.050 C7 C61 N11 N6 #8 2 63 39 66 0.000 0.000 0.050 C61 C7 C8 H7 #21 63 2 2 5 0.000 0.000 0.013 C61 C7 H7 C8 #11 63 2 5 2 0.000 0.000 0.013 C8 C7 H7 C61 #9 2 2 5 63 0.000 0.000 0.013 C7 C8 C9 H8 #22 2 2 2 5 0.000 0.000 0.013 C7 C8 H8 C9 #12 2 2 5 2 0.000 0.000 0.013 C9 C8 H8 C7 #10 2 2 5 2 0.000 0.000 0.013 C8 C9 C10 H9 #23 2 2 2 5 0.000 0.000 0.013 C8 C9 H9 C10 #13 2 2 5 2 0.000 0.000 0.013 C10 C9 H9 C8 #11 2 2 5 2 0.000 0.000 0.013 C9 C10 N11 H10 #24 2 2 39 5 0.000 0.000 0.020 C9 C10 H10 N11 #14 2 2 5 39 0.000 0.000 0.020 N11 C10 H10 C9 #12 39 2 5 2 0.000 0.000 0.020 C61 N11 C10 C111 #15 63 39 2 63 0.000 0.000 0.020 C61 N11 C111 C10 #13 63 39 63 2 0.000 0.000 0.020 C10 N11 C111 C61 #9 2 39 63 63 0.000 0.000 0.020 C51 C111 N11 N12 #16 64 63 39 39 0.000 0.000 0.050 C51 C111 N12 N11 #14 64 63 39 39 0.000 0.000 0.050 N11 C111 N12 C51 #7 39 63 39 64 0.000 0.000 0.050 C1 N12 C41 C111 #15 2 39 63 63 0.000 0.000 0.020 C1 N12 C111 C41 #5 2 39 63 63 0.000 0.000 0.020 C41 N12 C111 C1 #1 63 39 63 2 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 2 2 2 2 1 -0.002 0.971 0.094 1.621 0.877 C1 C2 #2 C3 #3 H3 2 2 2 5 1 -179.996 0.000 0.317 1.421 -0.870 C1 N12 #16 C41 #5 C4 2 39 63 2 0 -0.011 0.000 0.000 4.000 0.000 C1 N12 #16 C41 #5 N5 2 39 63 66 0 179.999 0.000 0.000 4.000 0.000 C1 N12 #16 C111 #15 C51 2 39 63 64 0 -179.994 0.000 0.000 4.000 0.000 C1 N12 #16 C111 #15 N11 2 39 63 39 0 0.011 0.000 0.000 4.000 0.000 C2 C1 #1 N12 #16 C41 2 2 39 63 1 0.010 0.000 0.000 6.000 0.000 C2 C1 #1 N12 #16 C111 2 2 39 63 1 179.996 0.000 0.000 6.000 0.000 C2 C3 #3 C4 #4 C41 2 2 2 63 0 0.000 0.000 0.000 12.000 0.000 C2 C3 #3 C4 #4 H4 2 2 2 5 0 -179.994 0.000 0.000 12.000 0.000 C3 C2 #2 C1 #1 N12 2 2 2 39 0 -0.004 0.000 0.000 12.000 0.000 C3 C2 #2 C1 #1 H1 2 2 2 5 0 -179.994 0.000 0.000 12.000 0.000 C3 C4 #4 C41 #5 N5 2 2 63 66 1 179.994 0.000 0.000 1.800 0.000 C3 C4 #4 C41 #5 N12 2 2 63 39 1 0.006 0.000 0.000 1.800 0.000 C4 C3 #3 C2 #2 H2 2 2 2 5 1 -179.999 0.000 0.317 1.421 -0.870 C4 C41 #5 N5 #6 C51 2 63 66 64 0 -179.997 0.000 0.000 7.000 0.000 C4 C41 #5 N12 #16 C111 2 63 39 63 0 180.000 0.000 0.000 4.000 0.000 C41 C4 #4 C3 #3 H3 63 2 2 5 0 179.994 0.000 0.000 12.000 0.000 C41 N5 #6 C51 #7 N6 63 66 64 66 0 -179.997 0.000 0.000 7.000 0.000 C41 N5 #6 C51 #7 C111 63 66 64 63 0 0.005 0.000 0.000 7.000 0.000 C41 N12 #16 C1 #1 H1 63 39 2 5 1 -179.999 0.000 0.000 6.000 0.000 C41 N12 #16 C111 #15 C51 63 39 63 64 0 -0.006 0.000 0.000 4.000 0.000 C41 N12 #16 C111 #15 N11 63 39 63 39 0 179.999 0.000 0.000 4.000 0.000 N5 C41 #5 C4 #4 H4 66 63 2 5 1 -0.012 0.000 0.000 1.800 0.000 N5 C41 #5 N12 #16 C111 66 63 39 63 0 0.010 0.000 0.000 4.000 0.000 N5 C51 #7 N6 #8 C61 66 64 66 63 0 -179.995 0.000 0.000 7.000 0.000 N5 C51 #7 C111 #15 N11 66 64 63 39 0 179.998 0.000 0.000 7.000 0.000 N5 C51 #7 C111 #15 N12 66 64 63 39 0 0.001 0.000 0.000 7.000 0.000 C51 N5 #6 C41 #5 N12 64 66 63 39 0 -0.009 0.000 0.000 7.000 0.000 C51 N6 #8 C61 #9 C7 64 66 63 2 0 -179.996 0.000 0.000 7.000 0.000 C51 N6 #8 C61 #9 N11 64 66 63 39 0 -0.005 0.000 0.000 7.000 0.000 C51 C111 #15 N11 #14 C61 64 63 39 63 0 -0.002 0.000 0.000 4.000 0.000 C51 C111 #15 N11 #14 C10 64 63 39 2 0 -179.994 0.000 0.000 4.000 0.000 N6 C51 #7 C111 #15 N11 66 64 63 39 0 0.000 0.000 0.000 7.000 0.000 N6 C51 #7 C111 #15 N12 66 64 63 39 0 -179.997 0.000 0.000 7.000 0.000 N6 C61 #9 C7 #10 C8 66 63 2 2 1 179.998 0.000 0.000 1.800 0.000 N6 C61 #9 C7 #10 H7 66 63 2 5 1 -0.007 0.000 0.000 1.800 0.000 N6 C61 #9 N11 #14 C10 66 63 39 2 0 179.997 0.000 0.000 4.000 0.000 N6 C61 #9 N11 #14 C111 66 63 39 63 0 0.005 0.000 0.000 4.000 0.000 C61 N6 #8 C51 #7 C111 63 66 64 63 0 0.003 0.000 0.000 7.000 0.000 C61 C7 #10 C8 #11 C9 63 2 2 2 0 -0.004 0.000 0.000 12.000 0.000 C61 C7 #10 C8 #11 H8 63 2 2 5 0 179.998 0.000 0.000 12.000 0.000 C61 N11 #14 C10 #13 C9 63 39 2 2 1 0.011 0.000 0.000 6.000 0.000 C61 N11 #14 C10 #13 H10 63 39 2 5 1 179.999 0.000 0.000 6.000 0.000 C61 N11 #14 C111 #15 N12 63 39 63 39 0 179.992 0.000 0.000 4.000 0.000 C7 C61 #9 N11 #14 C10 2 63 39 2 0 -0.010 0.000 0.000 4.000 0.000 C7 C61 #9 N11 #14 C111 2 63 39 63 0 179.998 0.000 0.000 4.000 0.000 C7 C8 #11 C9 #12 C10 2 2 2 2 1 0.006 0.971 0.094 1.621 0.877 C7 C8 #11 C9 #12 H9 2 2 2 5 1 180.000 0.000 0.317 1.421 -0.870 C8 C7 #10 C61 #9 N11 2 2 63 39 1 0.006 0.000 0.000 1.800 0.000 C8 C9 #12 C10 #13 N11 2 2 2 39 0 -0.009 0.000 0.000 12.000 0.000 C8 C9 #12 C10 #13 H10 2 2 2 5 0 -179.996 0.000 0.000 12.000 0.000 C9 C8 #11 C7 #10 H7 2 2 2 5 0 180.000 0.000 0.000 12.000 0.000 C9 C10 #13 N11 #14 C111 2 2 39 63 1 -179.998 0.000 0.000 6.000 0.000 C10 C9 #12 C8 #11 H8 2 2 2 5 1 -179.996 0.000 0.317 1.421 -0.870 C10 N11 #14 C111 #15 N12 2 39 63 39 0 0.000 0.000 0.000 4.000 0.000 N11 C61 #9 C7 #10 H7 39 63 2 5 1 -179.998 0.000 0.000 1.800 0.000 N11 C10 #13 C9 #12 H9 39 2 2 5 0 179.998 0.000 0.000 12.000 0.000 C111 N11 #14 C10 #13 H10 63 39 2 5 1 -0.010 0.000 0.000 6.000 0.000 C111 N12 #16 C1 #1 H1 63 39 2 5 1 -0.013 0.000 0.000 6.000 0.000 N12 C1 #1 C2 #2 H2 39 2 2 5 0 179.994 0.000 0.000 12.000 0.000 N12 C41 #5 C4 #4 H4 39 63 2 5 1 -179.999 0.000 0.000 1.800 0.000 H1 C1 #1 C2 #2 H2 5 2 2 5 0 0.004 0.000 0.000 12.000 0.000 H2 C2 #2 C3 #3 H3 5 2 2 5 1 0.006 -0.406 -0.406 1.767 0.000 H3 C3 #3 C4 #4 H4 5 2 2 5 0 0.000 0.000 0.000 12.000 0.000 H7 C7 #10 C8 #11 H8 5 2 2 5 0 0.002 0.000 0.000 12.000 0.000 H8 C8 #11 C9 #12 H9 5 2 2 5 1 -0.003 -0.406 -0.406 1.767 0.000 H9 C9 #12 C10 #13 H10 5 2 2 5 0 0.010 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.1300 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 3.127 23.578 48.298 -24.721 -20.450 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.817 3.671 5.434 -1.763 1.651 4.193 0.068 C41 #5 C2 #2 2.819 3.640 5.394 -1.754 -1.843 4.193 0.068 N5 #6 C1 #1 3.576 -0.021 0.221 -0.243 7.028 3.955 0.063 N5 #6 C2 #2 4.123 -0.059 0.037 -0.096 6.748 3.955 0.063 N5 #6 C3 #3 3.671 -0.044 0.161 -0.205 5.675 3.955 0.063 C51 #7 C1 #1 3.552 0.117 0.516 -0.399 -5.686 4.193 0.068 C51 #7 C2 #2 4.483 -0.059 0.029 -0.087 -4.993 4.193 0.068 C51 #7 C3 #3 4.454 -0.060 0.031 -0.091 -5.025 4.193 0.068 C51 #7 C4 #4 3.528 0.141 0.559 -0.417 -3.322 4.193 0.068 N6 #8 C41 #5 3.470 0.023 0.318 -0.295 -5.660 3.955 0.063 C61 #9 C1 #1 4.617 -0.053 0.019 -0.072 -1.822 4.193 0.068 C61 #9 C41 #5 4.080 -0.066 0.096 -0.162 1.610 4.193 0.068 C61 #9 N5 #6 3.470 0.023 0.318 -0.295 -5.660 3.955 0.063 C7 #10 C51 #7 3.527 0.142 0.559 -0.417 -3.322 4.193 0.068 C8 #11 C51 #7 4.454 -0.060 0.031 -0.091 -5.025 4.193 0.068 C8 #11 N6 #8 3.671 -0.044 0.161 -0.205 5.675 3.955 0.063 C9 #12 C51 #7 4.483 -0.059 0.029 -0.087 -4.993 4.193 0.068 C9 #12 N6 #8 4.123 -0.059 0.037 -0.096 6.748 3.955 0.063 C9 #12 C61 #9 2.819 3.640 5.393 -1.753 -1.843 4.193 0.068 C10 #13 C1 #1 3.740 -0.005 0.281 -0.286 2.870 4.193 0.068 C10 #13 C41 #5 4.617 -0.053 0.019 -0.072 -1.822 4.193 0.068 C10 #13 C51 #7 3.552 0.117 0.516 -0.399 -5.686 4.193 0.068 C10 #13 N6 #8 3.576 -0.021 0.221 -0.243 7.028 3.955 0.063 C10 #13 C7 #10 2.817 3.671 5.434 -1.763 1.651 4.193 0.068 N11 #14 C1 #1 3.410 0.185 0.637 -0.453 -4.354 4.095 0.069 N11 #14 C2 #2 4.711 -0.044 0.011 -0.055 -3.496 4.095 0.069 N11 #14 C41 #5 3.541 0.058 0.413 -0.355 3.280 4.095 0.069 N11 #14 N5 #6 3.410 -0.005 0.286 -0.291 -13.598 3.823 0.069 N11 #14 C8 #11 2.728 4.039 5.925 -1.887 -4.494 4.095 0.069 C111 #15 C2 #2 3.668 0.031 0.355 -0.324 3.047 4.193 0.068 C111 #15 C3 #3 4.058 -0.065 0.103 -0.168 3.676 4.193 0.068 C111 #15 C4 #4 3.521 0.148 0.570 -0.422 2.220 4.193 0.068 C111 #15 C7 #10 3.521 0.148 0.570 -0.422 2.220 4.193 0.068 C111 #15 C8 #11 4.058 -0.065 0.103 -0.168 3.676 4.193 0.068 C111 #15 C9 #12 3.668 0.031 0.355 -0.324 3.047 4.193 0.068 N12 #16 C3 #3 2.728 4.038 5.925 -1.886 -4.494 4.095 0.069 N12 #16 N6 #8 3.410 -0.005 0.286 -0.291 -13.598 3.823 0.069 N12 #16 C61 #9 3.541 0.058 0.413 -0.355 3.280 4.095 0.069 N12 #16 C9 #12 4.711 -0.044 0.011 -0.055 -3.496 4.095 0.069 N12 #16 C10 #13 3.410 0.185 0.637 -0.453 -4.354 4.095 0.069 H1 #17 C3 #3 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025 H1 #17 C4 #4 3.896 -0.024 0.017 -0.041 -1.325 3.793 0.025 H1 #17 C41 #5 3.414 -0.006 0.091 -0.098 1.526 3.793 0.025 H1 #17 C51 #7 4.062 -0.021 0.010 -0.031 5.505 3.793 0.025 H1 #17 C10 #13 3.198 0.048 0.197 -0.149 -2.776 3.793 0.025 H1 #17 N11 #14 3.286 -0.010 0.100 -0.109 4.990 3.633 0.028 H1 #17 C111 #15 2.797 0.475 0.828 -0.353 -3.979 3.793 0.025 H2 #18 C4 #4 3.408 -0.006 0.093 -0.099 -1.134 3.793 0.025 H2 #18 C41 #5 3.903 -0.024 0.017 -0.041 1.783 3.793 0.025 H2 #18 N12 #16 3.362 -0.019 0.075 -0.094 3.660 3.633 0.028 H2 #18 H1 #17 2.507 0.041 0.171 -0.130 2.192 2.970 0.022 H3 #19 C1 #1 3.377 -0.001 0.104 -0.105 -1.973 3.793 0.025 H3 #19 C41 #5 3.393 -0.003 0.098 -0.102 1.535 3.793 0.025 H3 #19 N12 #16 3.814 -0.026 0.015 -0.041 4.308 3.633 0.028 H3 #19 H2 #18 2.487 0.051 0.188 -0.137 2.209 2.970 0.022 H4 #20 C1 #1 3.901 -0.024 0.017 -0.041 -2.282 3.793 0.025 H4 #20 C2 #2 3.444 -0.010 0.082 -0.092 -1.604 3.793 0.025 H4 #20 N5 #6 2.814 0.083 0.299 -0.216 -7.375 3.368 0.034 H4 #20 C51 #7 4.065 -0.021 0.010 -0.031 5.501 3.793 0.025 H4 #20 N12 #16 3.389 -0.021 0.068 -0.089 3.631 3.633 0.028 H4 #20 H3 #19 2.470 0.060 0.203 -0.143 2.224 2.970 0.022 H7 #21 C51 #7 4.065 -0.021 0.010 -0.031 5.501 3.793 0.025 H7 #21 N6 #8 2.814 0.083 0.299 -0.216 -7.375 3.368 0.034 H7 #21 C9 #12 3.445 -0.010 0.082 -0.092 -1.604 3.793 0.025 H7 #21 C10 #13 3.901 -0.024 0.017 -0.041 -2.282 3.793 0.025 H7 #21 N11 #14 3.389 -0.021 0.068 -0.089 3.631 3.633 0.028 H8 #22 C61 #9 3.393 -0.003 0.098 -0.102 1.535 3.793 0.025 H8 #22 C10 #13 3.377 -0.001 0.104 -0.105 -1.973 3.793 0.025 H8 #22 N11 #14 3.814 -0.026 0.015 -0.041 4.308 3.633 0.028 H8 #22 H7 #21 2.470 0.060 0.203 -0.143 2.224 2.970 0.022 H9 #23 C61 #9 3.903 -0.024 0.017 -0.041 1.783 3.793 0.025 H9 #23 C7 #10 3.408 -0.006 0.093 -0.099 -1.134 3.793 0.025 H9 #23 N11 #14 3.362 -0.019 0.075 -0.094 3.660 3.633 0.028 H9 #23 H8 #22 2.487 0.051 0.188 -0.137 2.209 2.970 0.022 H10 #24 C1 #1 3.198 0.048 0.197 -0.149 -2.776 3.793 0.025 H10 #24 C51 #7 4.062 -0.021 0.010 -0.031 5.505 3.793 0.025 H10 #24 C61 #9 3.414 -0.006 0.091 -0.098 1.526 3.793 0.025 H10 #24 C7 #10 3.896 -0.024 0.017 -0.041 -1.325 3.793 0.025 H10 #24 C8 #11 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025 H10 #24 C111 #15 2.797 0.475 0.828 -0.353 -3.979 3.793 0.025 H10 #24 N12 #16 3.286 -0.010 0.100 -0.109 4.990 3.633 0.028 H10 #24 H1 #17 2.422 0.090 0.252 -0.162 3.022 2.970 0.022 H10 #24 H9 #23 2.507 0.041 0.171 -0.130 2.192 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS(1,2,5-THIADIAZOLO)-7,7,8,8-TETRACYANOQUINODIMETHANE 981051412 New Structure Name/Conformational Index: FARSOG RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 0 PI electrons PI PAIR ON O OR S 22 SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 N5A C1 #3 C5B C2 #4 C5B N2 #5 N5A C3 #6 C=C C4 #7 C=C C5 #8 C=C C6 #9 C=C C7 #10 CSP C8 #11 CSP N3 #12 NSP N4 #13 NSP C1B #14 C5B C2B #15 C5B C7B #16 CSP C8B #17 CSP N1B #18 N5A N2B #19 N5A N3B #20 NSP N4B #21 NSP S1B #22 STHI OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 65 C1 #3 64 C2 #4 64 N2 #5 65 C3 #6 2 C4 #7 2 C5 #8 2 C6 #9 2 C7 #10 4 C8 #11 4 N3 #12 42 N4 #13 42 C1B #14 64 C2B #15 64 C7B #16 4 C8B #17 4 N1B #18 65 N2B #19 65 N3B #20 42 N4B #21 42 S1B #22 44 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 N2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 N3 #12 0.000 N4 #13 0.000 C1B #14 0.000 C2B #15 0.000 C7B #16 0.000 C8B #17 0.000 N1B #18 0.000 N2B #19 0.000 N3B #20 0.000 N4B #21 0.000 S1B #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.441 N1 #2 -0.510 C1 #3 0.243 C2 #4 0.243 N2 #5 -0.510 C3 #6 0.092 C4 #7 0.092 C5 #8 0.130 C6 #9 0.130 C7 #10 0.492 C8 #11 0.492 N3 #12 -0.557 N4 #13 -0.557 C1B #14 0.243 C2B #15 0.243 C7B #16 0.492 C8B #17 0.492 N1B #18 -0.510 N2B #19 -0.510 N3B #20 -0.557 N4B #21 -0.557 S1B #22 0.441 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -39.74203 Bond Stretching 6.34316 Angle Bending 8.92645 Out-of-Plane Bending 0.06634 Stretch-Bend -2.77935 Bond Torsion Rotatable Bonds 0.11485 Ring Bonds 4.79044 Total Torsion 4.90529 Nonbonded vdW Repulsion 63.86539 vdW Attraction -36.22388 Net vdW 27.64152 Electrostatic -84.84544 RMS gradient = 3.56E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #2 44 65 0 1.666 1.684 -0.018 0.083 3.374 S1 #1 N2 #5 44 65 0 1.666 1.684 -0.018 0.083 3.374 N1 #2 C1 #3 65 64 0 1.336 1.335 0.001 0.000 8.258 C1 #3 C2 #4 64 64 0 1.465 1.418 0.047 0.617 4.313 C1 #3 C3 #6 64 2 1 1.459 1.411 0.048 0.876 5.754 C2 #4 N2 #5 64 65 0 1.336 1.335 0.001 0.000 8.258 C2 #4 C4 #7 64 2 1 1.459 1.411 0.048 0.877 5.754 C3 #6 C5 #8 2 2 0 1.361 1.333 0.028 0.511 9.505 C3 #6 C1B #14 2 64 1 1.459 1.411 0.048 0.877 5.754 C4 #7 C6 #9 2 2 0 1.361 1.333 0.028 0.509 9.505 C4 #7 C2B #15 2 64 1 1.459 1.411 0.048 0.874 5.754 C5 #8 C7 #10 2 4 1 1.428 1.415 0.013 0.063 5.657 C5 #8 C7B #16 2 4 1 1.428 1.415 0.013 0.063 5.657 C6 #9 C8 #11 2 4 1 1.428 1.415 0.013 0.063 5.657 C6 #9 C8B #17 2 4 1 1.428 1.415 0.013 0.063 5.657 C7 #10 N3 #12 4 42 0 1.160 1.160 0.000 0.000 16.582 C8 #11 N4 #13 4 42 0 1.160 1.160 0.000 0.000 16.582 C1B #14 C2B #15 64 64 0 1.465 1.418 0.047 0.617 4.313 C1B #14 N1B #18 64 65 0 1.336 1.335 0.001 0.000 8.258 C2B #15 N2B #19 64 65 0 1.336 1.335 0.001 0.000 8.258 C7B #16 N3B #20 4 42 0 1.160 1.160 0.000 0.000 16.582 C8B #17 N4B #21 4 42 0 1.160 1.160 0.000 0.000 16.582 N1B #18 S1B #22 65 44 0 1.666 1.684 -0.018 0.082 3.374 N2B #19 S1B #22 65 44 0 1.666 1.684 -0.018 0.083 3.374 TOTAL BOND STRAIN ENERGY = 6.3432 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 99.654 101.147 -1.493 0.076 1.530 S1 N1 #2 C1 44 65 64 0 106.292 103.829 2.463 0.187 1.430 N1 C1 #3 C2 65 64 64 0 113.868 113.570 0.298 0.002 0.916 N1 C1 #3 C3 65 64 2 1 124.280 125.781 -1.501 0.045 0.907 C2 C1 #3 C3 64 64 2 1 121.814 125.433 -3.619 0.240 0.816 C1 C2 #4 N2 64 64 65 0 113.873 113.570 0.303 0.002 0.916 C1 C2 #4 C4 64 64 2 1 121.808 125.433 -3.625 0.241 0.816 N2 C2 #4 C4 65 64 2 1 124.282 125.781 -1.499 0.045 0.907 S1 N2 #5 C2 44 65 64 0 106.286 103.829 2.457 0.186 1.430 C1 C3 #6 C5 64 2 2 1 123.868 123.528 0.340 0.002 0.866 C1 C3 #6 C1B 64 2 64 2 112.263 120.342 -8.079 1.342 0.888 C5 C3 #6 C1B 2 2 64 1 123.868 123.528 0.340 0.002 0.866 C2 C4 #7 C6 64 2 2 1 123.866 123.528 0.338 0.002 0.866 C2 C4 #7 C2B 64 2 64 2 112.266 120.342 -8.076 1.341 0.888 C6 C4 #7 C2B 2 2 64 1 123.866 123.528 0.338 0.002 0.866 C3 C5 #8 C7 2 2 4 1 122.754 121.053 1.701 0.057 0.902 C3 C5 #8 C7B 2 2 4 1 122.754 121.053 1.701 0.057 0.902 C7 C5 #8 C7B 4 2 4 2 114.388 124.158 -9.770 1.860 0.832 C4 C6 #9 C8 2 2 4 1 122.750 121.053 1.697 0.056 0.902 C4 C6 #9 C8B 2 2 4 1 122.753 121.053 1.700 0.056 0.902 C8 C6 #9 C8B 4 2 4 2 114.392 124.158 -9.766 1.858 0.832 C5 C7 #10 N3 2 4 42 1 177.583 180.000 -2.417 0.061 0.474 C6 C8 #11 N4 2 4 42 1 177.581 180.000 -2.419 0.061 0.474 C3 C1B #14 C2B 2 64 64 1 121.811 125.433 -3.622 0.241 0.816 C3 C1B #14 N1B 2 64 65 1 124.278 125.781 -1.503 0.045 0.907 C2B C1B #14 N1B 64 64 65 0 113.875 113.570 0.305 0.002 0.916 C4 C2B #15 C1B 2 64 64 1 121.813 125.433 -3.620 0.240 0.816 C4 C2B #15 N2B 2 64 65 1 124.284 125.781 -1.497 0.045 0.907 C1B C2B #15 N2B 64 64 65 0 113.866 113.570 0.296 0.002 0.916 C5 C7B #16 N3B 2 4 42 1 177.582 180.000 -2.418 0.061 0.474 C6 C8B #17 N4B 2 4 42 1 177.581 180.000 -2.419 0.061 0.474 C1B N1B #18 S1B 64 65 44 0 106.284 103.829 2.455 0.186 1.430 C2B N2B #19 S1B 64 65 44 0 106.294 103.829 2.465 0.187 1.430 N1B S1B #22 N2B 65 44 65 0 99.655 101.147 -1.492 0.075 1.530 TOTAL ANGLE STRAIN ENERGY = 8.9265 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 99.654 -1.493 -0.018 0.020 0.300 N2 S1 #1 N1 65 44 65 0 99.654 -1.493 -0.018 0.020 0.300 S1 N1 #2 C1 44 65 64 0 106.292 2.463 -0.018 -0.092 0.816 C1 N1 #2 S1 64 65 44 0 106.292 2.463 0.001 0.002 0.543 N1 C1 #3 C2 65 64 64 0 113.868 0.298 0.001 0.000 0.403 C2 C1 #3 N1 64 64 65 0 113.868 0.298 0.047 0.003 0.079 N1 C1 #3 C3 65 64 2 1 124.280 -1.501 0.001 -0.001 0.300 C3 C1 #3 N1 2 64 65 1 124.280 -1.501 0.048 -0.055 0.300 C2 C1 #3 C3 64 64 2 1 121.814 -3.619 0.047 -0.127 0.300 C3 C1 #3 C2 2 64 64 1 121.814 -3.619 0.048 -0.132 0.300 C1 C2 #4 N2 64 64 65 0 113.873 0.303 0.047 0.003 0.079 N2 C2 #4 C1 65 64 64 0 113.873 0.303 0.001 0.000 0.403 C1 C2 #4 C4 64 64 2 1 121.808 -3.625 0.047 -0.128 0.300 C4 C2 #4 C1 2 64 64 1 121.808 -3.625 0.048 -0.132 0.300 N2 C2 #4 C4 65 64 2 1 124.282 -1.499 0.001 -0.001 0.300 C4 C2 #4 N2 2 64 65 1 124.282 -1.499 0.048 -0.055 0.300 S1 N2 #5 C2 44 65 64 0 106.286 2.457 -0.018 -0.091 0.816 C2 N2 #5 S1 64 65 44 0 106.286 2.457 0.001 0.003 0.543 C1 C3 #6 C5 64 2 2 2 123.868 0.340 0.048 0.012 0.300 C5 C3 #6 C1 2 2 64 2 123.868 0.340 0.028 0.007 0.300 C1 C3 #6 C1B 64 2 64 3 112.263 -8.079 0.048 -0.294 0.300 C1B C3 #6 C1 64 2 64 3 112.263 -8.079 0.048 -0.294 0.300 C5 C3 #6 C1B 2 2 64 2 123.868 0.340 0.028 0.007 0.300 C1B C3 #6 C5 64 2 2 2 123.868 0.340 0.048 0.012 0.300 C2 C4 #7 C6 64 2 2 2 123.866 0.338 0.048 0.012 0.300 C6 C4 #7 C2 2 2 64 2 123.866 0.338 0.028 0.007 0.300 C2 C4 #7 C2B 64 2 64 3 112.266 -8.076 0.048 -0.294 0.300 C2B C4 #7 C2 64 2 64 3 112.266 -8.076 0.048 -0.293 0.300 C6 C4 #7 C2B 2 2 64 2 123.866 0.338 0.028 0.007 0.300 C2B C4 #7 C6 64 2 2 2 123.866 0.338 0.048 0.012 0.300 C3 C5 #8 C7 2 2 4 2 122.754 1.701 0.028 0.036 0.300 C7 C5 #8 C3 4 2 2 2 122.754 1.701 0.013 0.016 0.300 C3 C5 #8 C7B 2 2 4 2 122.754 1.701 0.028 0.036 0.300 C7B C5 #8 C3 4 2 2 2 122.754 1.701 0.013 0.016 0.300 C7 C5 #8 C7B 4 2 4 3 114.388 -9.770 0.013 -0.093 0.300 C7B C5 #8 C7 4 2 4 3 114.388 -9.770 0.013 -0.093 0.300 C4 C6 #9 C8 2 2 4 2 122.750 1.697 0.028 0.036 0.300 C8 C6 #9 C4 4 2 2 2 122.750 1.697 0.013 0.016 0.300 C4 C6 #9 C8B 2 2 4 2 122.753 1.700 0.028 0.036 0.300 C8B C6 #9 C4 4 2 2 2 122.753 1.700 0.013 0.016 0.300 C8 C6 #9 C8B 4 2 4 3 114.392 -9.766 0.013 -0.093 0.300 C8B C6 #9 C8 4 2 4 3 114.392 -9.766 0.013 -0.093 0.300 C3 C1B #14 C2B 2 64 64 1 121.811 -3.622 0.048 -0.132 0.300 C2B C1B #14 C3 64 64 2 1 121.811 -3.622 0.047 -0.127 0.300 C3 C1B #14 N1B 2 64 65 1 124.278 -1.503 0.048 -0.055 0.300 N1B C1B #14 C3 65 64 2 1 124.278 -1.503 0.001 -0.001 0.300 C2B C1B #14 N1B 64 64 65 0 113.875 0.305 0.047 0.003 0.079 N1B C1B #14 C2B 65 64 64 0 113.875 0.305 0.001 0.000 0.403 C4 C2B #15 C1B 2 64 64 1 121.813 -3.620 0.048 -0.131 0.300 C1B C2B #15 C4 64 64 2 1 121.813 -3.620 0.047 -0.127 0.300 C4 C2B #15 N2B 2 64 65 1 124.284 -1.497 0.048 -0.054 0.300 N2B C2B #15 C4 65 64 2 1 124.284 -1.497 0.001 -0.001 0.300 C1B C2B #15 N2B 64 64 65 0 113.866 0.296 0.047 0.003 0.079 N2B C2B #15 C1B 65 64 64 0 113.866 0.296 0.001 0.000 0.403 C1B N1B #18 S1B 64 65 44 0 106.284 2.455 0.001 0.003 0.543 S1B N1B #18 C1B 44 65 64 0 106.284 2.455 -0.018 -0.091 0.816 C2B N2B #19 S1B 64 65 44 0 106.294 2.465 0.001 0.002 0.543 S1B N2B #19 C2B 44 65 64 0 106.294 2.465 -0.018 -0.092 0.816 N1B S1B #22 N2B 65 44 65 0 99.655 -1.492 -0.018 0.020 0.300 N2B S1B #22 N1B 65 44 65 0 99.655 -1.492 -0.018 0.020 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -2.7794 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C3 #6 65 64 64 2 -1.808 0.003 0.040 N1 C1 C3 C2 #4 65 64 2 64 2.001 0.004 0.040 C2 C1 C3 N1 #2 64 64 2 65 -1.946 0.003 0.040 C1 C2 N2 C4 #7 64 64 65 2 -1.801 0.003 0.040 C1 C2 C4 N2 #5 64 64 2 65 1.938 0.003 0.040 N2 C2 C4 C1 #3 65 64 2 64 -1.993 0.003 0.040 C1 C3 C5 C1B #14 64 2 2 64 -0.403 0.000 0.020 C1 C3 C1B C5 #8 64 2 64 2 0.362 0.000 0.020 C5 C3 C1B C1 #3 2 2 64 64 -0.403 0.000 0.020 C2 C4 C6 C2B #15 64 2 2 64 0.398 0.000 0.020 C2 C4 C2B C6 #9 64 2 64 2 -0.357 0.000 0.020 C6 C4 C2B C2 #4 2 2 64 64 0.398 0.000 0.020 C3 C5 C7 C7B #16 2 2 4 4 -3.305 0.005 0.020 C3 C5 C7B C7 #10 2 2 4 4 3.305 0.005 0.020 C7 C5 C7B C3 #6 4 2 4 2 -3.051 0.004 0.020 C4 C6 C8 C8B #17 2 2 4 4 3.312 0.005 0.020 C4 C6 C8B C8 #11 2 2 4 4 -3.313 0.005 0.020 C8 C6 C8B C4 #7 4 2 4 2 3.059 0.004 0.020 C3 C1B C2B N1B #18 2 64 64 65 -1.933 0.003 0.040 C3 C1B N1B C2B #15 2 64 65 64 1.988 0.003 0.040 C2B C1B N1B C3 #6 64 64 65 2 -1.797 0.003 0.040 C4 C2B C1B N2B #19 2 64 64 65 1.944 0.003 0.040 C4 C2B N2B C1B #14 2 64 65 64 -1.999 0.004 0.040 C1B C2B N2B C4 #7 64 64 65 2 1.806 0.003 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0663 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #2 C1 #3 C2 44 65 64 64 0 1.052 0.002 0.000 7.000 0.000 S1 N1 #2 C1 #3 C3 44 65 64 2 0 178.864 0.003 0.000 7.000 0.000 S1 N2 #5 C2 #4 C1 44 65 64 64 0 -1.048 0.002 0.000 7.000 0.000 S1 N2 #5 C2 #4 C4 44 65 64 2 0 -178.868 0.003 0.000 7.000 0.000 N1 S1 #1 N2 #5 C2 65 44 65 64 0 1.487 0.005 0.000 7.000 0.000 N1 C1 #3 C2 #4 N2 65 64 64 65 0 -0.003 0.000 0.000 7.000 0.000 N1 C1 #3 C2 #4 C4 65 64 64 2 0 177.878 0.010 0.000 7.000 0.000 N1 C1 #3 C3 #6 C5 65 64 2 2 1 25.236 0.327 0.000 1.800 0.000 N1 C1 #3 C3 #6 C1B 65 64 2 64 1 -155.200 0.317 0.000 1.800 0.000 C1 N1 #2 S1 #1 N2 64 65 44 65 0 -1.489 0.005 0.000 7.000 0.000 C1 C2 #4 C4 #7 C6 64 64 2 2 1 157.119 0.272 0.000 1.800 0.000 C1 C2 #4 C4 #7 C2B 64 64 2 64 1 -22.451 0.263 0.000 1.800 0.000 C1 C3 #6 C5 #8 C7 64 2 2 4 0 1.719 0.011 0.000 12.000 0.000 C1 C3 #6 C5 #8 C7B 64 2 2 4 0 177.789 0.018 0.000 12.000 0.000 C1 C3 #6 C1B #14 C2B 64 2 64 64 1 -22.451 0.263 0.000 1.800 0.000 C1 C3 #6 C1B #14 N1B 64 2 64 65 1 155.209 0.316 0.000 1.800 0.000 C2 C1 #3 C3 #6 C5 64 64 2 2 1 -157.119 0.272 0.000 1.800 0.000 C2 C1 #3 C3 #6 C1B 64 64 2 64 1 22.445 0.262 0.000 1.800 0.000 C2 C4 #7 C6 #9 C8 64 2 2 4 0 -1.732 0.011 0.000 12.000 0.000 C2 C4 #7 C6 #9 C8B 64 2 2 4 0 -177.793 0.018 0.000 12.000 0.000 C2 C4 #7 C2B #15 C1B 64 2 64 64 1 22.446 0.262 0.000 1.800 0.000 C2 C4 #7 C2B #15 N2B 64 2 64 65 1 -155.202 0.317 0.000 1.800 0.000 N2 C2 #4 C1 #3 C3 65 64 64 2 0 -177.876 0.010 0.000 7.000 0.000 N2 C2 #4 C4 #7 C6 65 64 2 2 1 -25.226 0.327 0.000 1.800 0.000 N2 C2 #4 C4 #7 C2B 65 64 2 64 1 155.204 0.317 0.000 1.800 0.000 C3 C1 #3 C2 #4 C4 2 64 64 2 0 0.005 0.000 0.000 7.000 0.000 C3 C1B #14 C2B #15 C4 2 64 64 2 0 0.006 0.000 0.000 7.000 0.000 C3 C1B #14 C2B #15 N2B 2 64 64 65 0 177.880 0.010 0.000 7.000 0.000 C3 C1B #14 N1B #18 S1B 2 64 65 44 0 -178.871 0.003 0.000 7.000 0.000 C4 C2B #15 C1B #14 N1B 2 64 64 65 0 -177.880 0.010 0.000 7.000 0.000 C4 C2B #15 N2B #19 S1B 2 64 65 44 0 178.867 0.003 0.000 7.000 0.000 C5 C3 #6 C1B #14 C2B 2 2 64 64 1 157.113 0.272 0.000 1.800 0.000 C5 C3 #6 C1B #14 N1B 2 2 64 65 1 -25.227 0.327 0.000 1.800 0.000 C6 C4 #7 C2B #15 C1B 2 2 64 64 1 -157.124 0.272 0.000 1.800 0.000 C6 C4 #7 C2B #15 N2B 2 2 64 65 1 25.228 0.327 0.000 1.800 0.000 C7 C5 #8 C3 #6 C1B 4 2 2 64 0 -177.795 0.018 0.000 12.000 0.000 C8 C6 #9 C4 #7 C2B 4 2 2 64 0 177.789 0.018 0.000 12.000 0.000 C1B C3 #6 C5 #8 C7B 64 2 2 4 0 -1.726 0.011 0.000 12.000 0.000 C1B C2B #15 N2B #19 S1B 64 64 65 44 0 1.053 0.002 0.000 7.000 0.000 C1B N1B #18 S1B #22 N2B 64 65 44 65 0 1.485 0.005 0.000 7.000 0.000 C2B C4 #7 C6 #9 C8B 64 2 2 4 0 1.728 0.011 0.000 12.000 0.000 C2B C1B #14 N1B #18 S1B 64 64 65 44 0 -1.045 0.002 0.000 7.000 0.000 C2B N2B #19 S1B #22 N1B 64 65 44 65 0 -1.488 0.005 0.000 7.000 0.000 N1B C1B #14 C2B #15 N2B 65 64 64 65 0 -0.005 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.9053 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -57.089 27.642 63.865 -36.224 -84.845 0.115 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #6 S1 #1 3.841 -0.023 0.523 -0.546 2.599 4.286 0.134 C3 #6 N2 #5 3.709 -0.035 0.208 -0.243 -3.106 4.055 0.068 C4 #7 S1 #1 3.841 -0.023 0.523 -0.546 2.599 4.286 0.134 C4 #7 N1 #2 3.709 -0.035 0.208 -0.243 -3.106 4.055 0.068 C4 #7 C3 #6 3.003 1.858 3.031 -1.173 0.690 4.193 0.068 C5 #8 S1 #1 4.603 -0.114 0.053 -0.167 4.095 4.286 0.134 C5 #8 N1 #2 3.010 1.209 2.143 -0.934 -5.391 4.055 0.068 C5 #8 C2 #4 3.789 -0.022 0.240 -0.262 2.048 4.193 0.068 C5 #8 C4 #7 4.311 -0.066 0.047 -0.113 0.911 4.193 0.068 C6 #9 S1 #1 4.603 -0.114 0.053 -0.167 4.095 4.286 0.134 C6 #9 C1 #3 3.789 -0.022 0.240 -0.262 2.048 4.193 0.068 C6 #9 N2 #5 3.010 1.208 2.143 -0.934 -5.391 4.055 0.068 C6 #9 C3 #6 4.311 -0.066 0.047 -0.113 0.911 4.193 0.068 C7 #10 S1 #1 4.438 -0.126 0.081 -0.206 16.072 4.268 0.133 C7 #10 N1 #2 2.849 2.184 3.474 -1.289 -28.723 4.032 0.068 C7 #10 C1 #3 2.947 2.181 3.464 -1.284 9.929 4.174 0.068 C7 #10 C2 #4 4.352 -0.064 0.039 -0.103 9.013 4.174 0.068 C8 #11 S1 #1 4.438 -0.126 0.081 -0.206 16.073 4.268 0.133 C8 #11 C1 #3 4.352 -0.064 0.039 -0.103 9.013 4.174 0.068 C8 #11 C2 #4 2.947 2.181 3.465 -1.284 9.930 4.174 0.068 C8 #11 N2 #5 2.849 2.185 3.475 -1.290 -28.724 4.032 0.068 N3 #12 S1 #1 4.673 -0.093 0.029 -0.122 -17.288 4.162 0.130 N3 #12 N1 #2 3.255 0.173 0.633 -0.460 28.521 3.890 0.072 N3 #12 C1 #3 3.728 -0.040 0.195 -0.235 -11.889 4.055 0.068 N3 #12 C3 #6 3.528 0.043 0.379 -0.336 -3.568 4.055 0.068 N4 #13 S1 #1 4.673 -0.093 0.029 -0.122 -17.288 4.162 0.130 N4 #13 C2 #4 3.728 -0.040 0.195 -0.235 -11.889 4.055 0.068 N4 #13 N2 #5 3.255 0.173 0.633 -0.460 28.522 3.890 0.072 N4 #13 C4 #7 3.528 0.043 0.379 -0.336 -3.568 4.055 0.068 C1B #14 S1 #1 4.743 -0.102 0.036 -0.138 7.426 4.286 0.134 C1B #14 N1 #2 3.659 -0.021 0.245 -0.265 -8.306 4.055 0.068 C1B #14 C2 #4 2.832 3.482 5.187 -1.705 5.095 4.193 0.068 C1B #14 N2 #5 4.138 -0.067 0.052 -0.119 -9.810 4.055 0.068 C1B #14 C6 #9 3.789 -0.022 0.240 -0.262 2.048 4.193 0.068 C1B #14 C7 #10 3.808 -0.033 0.214 -0.247 7.713 4.174 0.068 C2B #15 S1 #1 4.743 -0.102 0.036 -0.138 7.426 4.286 0.134 C2B #15 N1 #2 4.137 -0.067 0.052 -0.119 -9.810 4.055 0.068 C2B #15 C1 #3 2.832 3.483 5.187 -1.705 5.095 4.193 0.068 C2B #15 N2 #5 3.659 -0.021 0.245 -0.265 -8.306 4.055 0.068 C2B #15 C5 #8 3.789 -0.022 0.240 -0.262 2.048 4.193 0.068 C2B #15 C8 #11 3.808 -0.033 0.214 -0.247 7.714 4.174 0.068 C7B #16 N1 #2 4.428 -0.054 0.020 -0.074 -18.592 4.032 0.068 C7B #16 C1 #3 3.808 -0.033 0.214 -0.247 7.713 4.174 0.068 C7B #16 N3 #12 3.417 0.116 0.517 -0.401 -19.691 4.032 0.068 C7B #16 C1B #14 2.947 2.180 3.464 -1.283 9.929 4.174 0.068 C7B #16 C2B #15 4.352 -0.064 0.039 -0.103 9.013 4.174 0.068 C8B #17 C2 #4 3.808 -0.033 0.214 -0.247 7.714 4.174 0.068 C8B #17 N2 #5 4.428 -0.054 0.020 -0.074 -18.592 4.032 0.068 C8B #17 N4 #13 3.417 0.116 0.517 -0.401 -19.691 4.032 0.068 C8B #17 C1B #14 4.352 -0.064 0.039 -0.103 9.013 4.174 0.068 C8B #17 C2B #15 2.947 2.181 3.465 -1.284 9.930 4.174 0.068 N1B #18 C1 #3 3.659 -0.021 0.245 -0.265 -8.306 4.055 0.068 N1B #18 C2 #4 4.138 -0.067 0.052 -0.119 -9.810 4.055 0.068 N1B #18 C4 #7 3.709 -0.035 0.208 -0.243 -3.106 4.055 0.068 N1B #18 C5 #8 3.010 1.209 2.143 -0.934 -5.391 4.055 0.068 N1B #18 C7 #10 4.428 -0.054 0.020 -0.074 -18.592 4.032 0.068 N1B #18 C7B #16 2.849 2.185 3.474 -1.290 -28.723 4.032 0.068 N2B #19 C1 #3 4.137 -0.067 0.052 -0.119 -9.810 4.055 0.068 N2B #19 C2 #4 3.659 -0.021 0.245 -0.265 -8.306 4.055 0.068 N2B #19 C3 #6 3.709 -0.035 0.208 -0.243 -3.106 4.055 0.068 N2B #19 C6 #9 3.010 1.209 2.143 -0.934 -5.391 4.055 0.068 N2B #19 C8 #11 4.428 -0.054 0.020 -0.074 -18.592 4.032 0.068 N2B #19 C8B #17 2.849 2.185 3.474 -1.290 -28.723 4.032 0.068 N3B #20 C3 #6 3.528 0.043 0.379 -0.336 -3.568 4.055 0.068 N3B #20 C7 #10 3.417 0.116 0.517 -0.401 -19.692 4.032 0.068 N3B #20 N3 #12 4.305 -0.055 0.019 -0.074 23.663 3.890 0.072 N3B #20 C1B #14 3.728 -0.040 0.195 -0.235 -11.889 4.055 0.068 N3B #20 N1B #18 3.255 0.173 0.633 -0.460 28.521 3.890 0.072 N4B #21 C4 #7 3.528 0.043 0.379 -0.336 -3.568 4.055 0.068 N4B #21 C8 #11 3.417 0.116 0.517 -0.401 -19.691 4.032 0.068 N4B #21 N4 #13 4.305 -0.055 0.019 -0.074 23.663 3.890 0.072 N4B #21 C2B #15 3.728 -0.040 0.195 -0.235 -11.889 4.055 0.068 N4B #21 N2B #19 3.255 0.173 0.633 -0.460 28.521 3.890 0.072 S1B #22 C1 #3 4.743 -0.102 0.036 -0.138 7.426 4.286 0.134 S1B #22 C2 #4 4.743 -0.102 0.036 -0.138 7.426 4.286 0.134 S1B #22 C3 #6 3.841 -0.023 0.523 -0.546 2.599 4.286 0.134 S1B #22 C4 #7 3.841 -0.023 0.523 -0.546 2.599 4.286 0.134 S1B #22 C5 #8 4.603 -0.114 0.053 -0.167 4.095 4.286 0.134 S1B #22 C6 #9 4.603 -0.114 0.053 -0.167 4.095 4.286 0.134 S1B #22 C7B #16 4.438 -0.126 0.081 -0.206 16.072 4.268 0.133 S1B #22 C8B #17 4.438 -0.126 0.081 -0.206 16.073 4.268 0.133 S1B #22 N3B #20 4.673 -0.093 0.029 -0.122 -17.288 4.162 0.130 S1B #22 N4B #21 4.673 -0.093 0.029 -0.122 -17.288 4.162 0.130 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ACETAMIDINIUM N-ACETIMIDOYL DITHIOCARBAMATE 981051412 New Structure Name/Conformational Index: FARWEA ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S2CM S2 #2 S2CM N1 #3 N=C N2 #4 NC=N C1 #5 CS2M C2 #6 C=N C3 #7 CR H1 #8 HNCN H2 #9 HNCN H3 #10 HC H4 #11 HC H5 #12 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 S2 #2 72 N1 #3 9 N2 #4 40 C1 #5 41 C2 #6 3 C3 #7 1 H1 #8 28 H2 #9 28 H3 #10 5 H4 #11 5 H5 #12 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -0.500 S2 #2 -0.500 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.750 S2 #2 -0.750 N1 #3 -0.808 N2 #4 -0.850 C1 #5 0.858 C2 #6 0.439 C3 #7 0.061 H1 #8 0.400 H2 #9 0.400 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -61.01925 Bond Stretching 0.42848 Angle Bending 8.06680 Out-of-Plane Bending -1.03328 Stretch-Bend -0.21719 Bond Torsion Rotatable Bonds 8.75285 Ring Bonds 0.00000 Total Torsion 8.75285 Nonbonded vdW Repulsion 20.81717 vdW Attraction -9.79194 Net vdW 11.02523 Electrostatic -88.04214 RMS gradient = 2.80E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #5 72 41 0 1.693 1.678 0.015 0.072 4.519 S2 #2 C1 #5 72 41 0 1.698 1.678 0.020 0.120 4.519 N1 #3 C1 #5 9 41 0 1.396 1.388 0.008 0.025 5.650 N1 #3 C2 #6 9 3 0 1.288 1.290 -0.002 0.004 10.077 N2 #4 C2 #6 40 3 0 1.369 1.370 -0.001 0.000 6.110 N2 #4 H1 #8 40 28 0 1.010 1.018 -0.008 0.029 6.576 N2 #4 H2 #9 40 28 0 1.027 1.018 0.009 0.041 6.576 C2 #6 C3 #7 3 1 0 1.514 1.492 0.022 0.137 4.190 C3 #7 H3 #10 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #7 H4 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #7 H5 #12 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.4285 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 C2 41 9 3 0 127.866 112.551 15.315 5.368 1.169 C2 N2 #4 H1 3 40 28 0 114.685 114.808 -0.123 0.000 0.700 C2 N2 #4 H2 3 40 28 0 109.390 114.808 -5.418 0.468 0.700 H1 N2 #4 H2 28 40 28 0 110.643 109.160 1.483 0.027 0.560 S1 C1 #5 S2 72 41 72 0 124.629 130.128 -5.499 0.628 0.912 S1 C1 #5 N1 72 41 9 0 112.992 117.795 -4.803 0.569 1.089 S2 C1 #5 N1 72 41 9 0 122.314 117.795 4.519 0.472 1.089 N1 C2 #6 N2 9 3 40 0 127.846 128.078 -0.232 0.001 0.844 N1 C2 #6 C3 9 3 1 0 116.310 119.788 -3.478 0.266 0.978 N2 C2 #6 C3 40 3 1 0 115.841 118.457 -2.616 0.150 0.979 C2 C3 #7 H3 3 1 5 0 110.746 108.385 2.361 0.078 0.650 C2 C3 #7 H4 3 1 5 0 109.004 108.385 0.619 0.005 0.650 C2 C3 #7 H5 3 1 5 0 109.940 108.385 1.555 0.034 0.650 H3 C3 #7 H4 5 1 5 0 109.075 108.836 0.239 0.001 0.516 H3 C3 #7 H5 5 1 5 0 108.980 108.836 0.144 0.000 0.516 H4 C3 #7 H5 5 1 5 0 109.067 108.836 0.231 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 8.0668 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 C2 41 9 3 0 127.866 15.315 0.008 0.090 0.300 C2 N1 #3 C1 3 9 41 0 127.866 15.315 -0.002 -0.026 0.300 C2 N2 #4 H1 3 40 28 0 114.685 -0.123 -0.001 0.000 0.228 H1 N2 #4 C2 28 40 3 0 114.685 -0.123 -0.008 0.000 0.104 C2 N2 #4 H2 3 40 28 0 109.390 -5.418 -0.001 0.003 0.228 H2 N2 #4 C2 28 40 3 0 109.390 -5.418 0.009 -0.013 0.104 H1 N2 #4 H2 28 40 28 0 110.643 1.483 -0.008 -0.003 0.094 H2 N2 #4 H1 28 40 28 0 110.643 1.483 0.009 0.003 0.094 S1 C1 #5 S2 72 41 72 0 124.629 -5.499 0.015 -0.104 0.500 S2 C1 #5 S1 72 41 72 0 124.629 -5.499 0.020 -0.135 0.500 S1 C1 #5 N1 72 41 9 0 112.992 -4.803 0.015 -0.091 0.500 N1 C1 #5 S1 9 41 72 0 112.992 -4.803 0.008 -0.028 0.300 S2 C1 #5 N1 72 41 9 0 122.314 4.519 0.020 0.111 0.500 N1 C1 #5 S2 9 41 72 0 122.314 4.519 0.008 0.027 0.300 N1 C2 #6 N2 9 3 40 0 127.846 -0.232 -0.002 0.001 0.680 N2 C2 #6 N1 40 3 9 0 127.846 -0.232 -0.001 0.000 0.260 N1 C2 #6 C3 9 3 1 0 116.310 -3.478 -0.002 0.006 0.300 C3 C2 #6 N1 1 3 9 0 116.310 -3.478 0.022 -0.057 0.300 N2 C2 #6 C3 40 3 1 0 115.841 -2.616 -0.001 0.002 0.300 C3 C2 #6 N2 1 3 40 0 115.841 -2.616 0.022 -0.043 0.300 C2 C3 #7 H3 3 1 5 0 110.746 2.361 0.022 0.020 0.157 H3 C3 #7 C2 5 1 3 0 110.746 2.361 0.001 0.000 0.115 C2 C3 #7 H4 3 1 5 0 109.004 0.619 0.022 0.005 0.157 H4 C3 #7 C2 5 1 3 0 109.004 0.619 0.001 0.000 0.115 C2 C3 #7 H5 3 1 5 0 109.940 1.555 0.022 0.013 0.157 H5 C3 #7 C2 5 1 3 0 109.940 1.555 0.001 0.000 0.115 H3 C3 #7 H4 5 1 5 0 109.075 0.239 0.001 0.000 0.115 H4 C3 #7 H3 5 1 5 0 109.075 0.239 0.001 0.000 0.115 H3 C3 #7 H5 5 1 5 0 108.980 0.144 0.001 0.000 0.115 H5 C3 #7 H3 5 1 5 0 108.980 0.144 0.001 0.000 0.115 H4 C3 #7 H5 5 1 5 0 109.067 0.231 0.001 0.000 0.115 H5 C3 #7 H4 5 1 5 0 109.067 0.231 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2172 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N2 H1 H2 #9 3 40 28 28 50.625 -0.393 -0.007 C2 N2 H2 H1 #8 3 40 28 28 -48.125 -0.355 -0.007 H1 N2 H2 C2 #6 28 40 28 3 48.639 -0.363 -0.007 S1 C1 S2 N1 #3 72 41 72 9 -2.649 0.028 0.180 S1 C1 N1 S2 #2 72 41 9 72 2.368 0.022 0.180 S2 C1 N1 S1 #1 72 41 9 72 -2.579 0.026 0.180 N1 C2 N2 C3 #7 9 3 40 1 -0.572 0.001 0.130 N1 C2 C3 N2 #4 9 3 1 40 0.504 0.001 0.130 N2 C2 C3 N1 #3 40 3 1 9 -0.501 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0333 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 N1 #3 C2 72 41 9 3 0 157.719 0.690 0.000 4.800 0.000 S2 C1 #5 N1 #3 C2 72 41 9 3 0 -25.083 0.863 0.000 4.800 0.000 N1 C2 #6 N2 #4 H1 9 3 40 28 0 138.802 1.757 1.496 4.369 -0.417 N1 C2 #6 N2 #4 H2 9 3 40 28 0 13.835 1.359 1.496 4.369 -0.417 N1 C2 #6 C3 #7 H3 9 3 1 5 0 17.702 0.277 0.000 0.400 0.300 N1 C2 #6 C3 #7 H4 9 3 1 5 0 -102.303 0.622 0.000 0.400 0.300 N1 C2 #6 C3 #7 H5 9 3 1 5 0 138.192 0.415 0.000 0.400 0.300 N2 C2 #6 N1 #3 C1 40 3 9 41 0 -3.006 0.044 0.000 16.000 0.000 N2 C2 #6 C3 #7 H3 40 3 1 5 0 -162.857 0.091 0.000 0.400 0.300 N2 C2 #6 C3 #7 H4 40 3 1 5 0 77.138 0.437 0.000 0.400 0.300 N2 C2 #6 C3 #7 H5 40 3 1 5 0 -42.367 0.241 0.000 0.400 0.300 C1 N1 #3 C2 #6 C3 41 9 3 1 0 176.356 0.065 0.000 16.000 0.000 C3 C2 #6 N2 #4 H1 1 3 40 28 0 -40.563 1.649 0.000 3.900 0.000 C3 C2 #6 N2 #4 H2 1 3 40 28 0 -165.530 0.244 0.000 3.900 0.000 TOTAL TORSION STRAIN ENERGY = 8.7529 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -68.264 11.025 20.817 -9.792 -88.042 8.753 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 S1 #1 4.573 -0.110 0.067 -0.177 45.791 4.379 0.118 N2 #4 S2 #2 3.022 4.837 7.412 -2.575 68.917 4.379 0.118 C1 #5 N2 #4 2.985 0.942 1.781 -0.839 -59.846 3.938 0.070 C2 #6 S1 #1 3.808 0.102 0.718 -0.615 -21.253 4.407 0.119 C2 #6 S2 #2 3.166 3.150 5.169 -2.019 -25.501 4.407 0.119 C3 #7 S1 #1 4.883 -0.087 0.029 -0.117 -3.079 4.393 0.117 C3 #7 S2 #2 4.641 -0.106 0.057 -0.163 -3.238 4.393 0.117 C3 #7 C1 #5 3.737 -0.057 0.141 -0.198 3.442 3.961 0.068 H1 #8 C3 #7 2.609 0.213 0.503 -0.290 2.286 3.276 0.033 H2 #9 S2 #2 2.149 0.556 0.960 -0.404 -45.310 2.924 0.028 H2 #9 N1 #3 2.512 -0.017 0.023 -0.040 -31.419 2.561 0.018 H2 #9 C1 #5 2.592 0.261 0.574 -0.313 43.131 3.299 0.033 H2 #9 C3 #7 3.312 -0.033 0.029 -0.062 1.808 3.276 0.033 H3 #10 N1 #3 2.498 0.857 1.397 -0.540 0.000 3.489 0.031 H3 #10 N2 #4 3.348 -0.024 0.065 -0.089 0.000 3.563 0.030 H3 #10 C1 #5 3.884 -0.024 0.012 -0.035 0.000 3.633 0.027 H4 #11 N1 #3 2.978 0.043 0.217 -0.175 0.000 3.489 0.031 H4 #11 N2 #4 2.847 0.181 0.436 -0.255 0.000 3.563 0.030 H4 #11 H1 #8 2.665 -0.019 0.038 -0.057 0.000 2.792 0.021 H5 #12 N1 #3 3.193 -0.017 0.094 -0.111 0.000 3.489 0.031 H5 #12 N2 #4 2.621 0.592 1.025 -0.433 0.000 3.563 0.030 H5 #12 H1 #8 2.676 -0.020 0.036 -0.056 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2,3-TRIAMINOGUANIDINE (AT 168 DEG.K) 981051412 New Structure Name/Conformational Index: FASGUB ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CGD N1 #2 N=C N2 #3 NR N3 #4 NC=N N4 #5 NR N5 #6 NC=N N6 #7 NR H1 #8 HNR H2 #9 HNR H3 #10 HNCN H4 #11 HNR H5 #12 HNR H6 #13 HNCN H7 #14 HNR H8 #15 HNR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 N1 #2 9 N2 #3 8 N3 #4 40 N4 #5 8 N5 #6 40 N6 #7 8 H1 #8 23 H2 #9 23 H3 #10 28 H4 #11 23 H5 #12 23 H6 #13 28 H7 #14 23 H8 #15 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 N4 #5 0.000 N5 #6 0.000 N6 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.550 N1 #2 -0.503 N2 #3 -0.667 N3 #4 -0.461 N4 #5 -0.709 N5 #6 -0.461 N6 #7 -0.709 H1 #8 0.360 H2 #9 0.360 H3 #10 0.400 H4 #11 0.360 H5 #12 0.360 H6 #13 0.400 H7 #14 0.360 H8 #15 0.360 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 81.36855 Bond Stretching 1.20077 Angle Bending 7.04216 Out-of-Plane Bending -0.89907 Stretch-Bend 0.23883 Bond Torsion Rotatable Bonds 9.99266 Ring Bonds 0.00000 Total Torsion 9.99266 Nonbonded vdW Repulsion 18.61773 vdW Attraction -8.39116 Net vdW 10.22657 Electrostatic 53.56662 RMS gradient = 2.42E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #2 3 9 0 1.311 1.290 0.021 0.313 10.077 C1 #1 N3 #4 3 40 0 1.387 1.370 0.017 0.123 6.110 C1 #1 N5 #6 3 40 0 1.383 1.370 0.013 0.077 6.110 N1 #2 N2 #3 9 8 0 1.364 1.342 0.022 0.154 4.581 N2 #3 H1 #8 8 23 0 1.025 1.019 0.006 0.015 6.490 N2 #3 H2 #9 8 23 0 1.025 1.019 0.006 0.018 6.490 N3 #4 N4 #5 40 8 0 1.420 1.390 0.030 0.221 3.710 N3 #4 H3 #10 40 28 0 1.024 1.018 0.006 0.019 6.576 N4 #5 H4 #11 8 23 0 1.022 1.019 0.003 0.006 6.490 N4 #5 H5 #12 8 23 0 1.025 1.019 0.006 0.018 6.490 N5 #6 N6 #7 40 8 0 1.418 1.390 0.028 0.192 3.710 N5 #6 H6 #13 40 28 0 1.022 1.018 0.004 0.007 6.576 N6 #7 H7 #14 8 23 0 1.027 1.019 0.008 0.028 6.490 N6 #7 H8 #15 8 23 0 1.024 1.019 0.005 0.012 6.490 TOTAL BOND STRAIN ENERGY = 1.2008 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 N3 9 3 40 0 123.149 128.078 -4.929 0.465 0.844 N1 C1 #1 N5 9 3 40 0 123.347 128.078 -4.731 0.428 0.844 N3 C1 #1 N5 40 3 40 0 113.503 117.002 -3.499 0.315 1.146 C1 N1 #2 N2 3 9 8 0 114.746 108.822 5.924 1.022 1.386 N1 N2 #3 H1 9 8 23 0 108.047 108.864 -0.817 0.012 0.832 N1 N2 #3 H2 9 8 23 0 108.632 108.864 -0.232 0.001 0.832 H1 N2 #3 H2 23 8 23 0 103.433 105.998 -2.565 0.087 0.595 C1 N3 #4 N4 3 40 8 0 118.203 111.557 6.646 1.162 1.259 C1 N3 #4 H3 3 40 28 0 107.954 114.808 -6.854 0.755 0.700 N4 N3 #4 H3 8 40 28 0 119.095 111.915 7.180 0.820 0.764 N3 N4 #5 H4 40 8 23 0 109.944 108.120 1.824 0.059 0.819 N3 N4 #5 H5 40 8 23 0 109.325 108.120 1.205 0.026 0.819 H4 N4 #5 H5 23 8 23 0 106.167 105.998 0.169 0.000 0.595 C1 N5 #6 N6 3 40 8 0 117.188 111.557 5.631 0.841 1.259 C1 N5 #6 H6 3 40 28 0 110.857 114.808 -3.951 0.246 0.700 N6 N5 #6 H6 8 40 28 0 118.460 111.915 6.545 0.685 0.764 N5 N6 #7 H7 40 8 23 0 107.137 108.120 -0.983 0.017 0.819 N5 N6 #7 H8 40 8 23 0 108.670 108.120 0.550 0.005 0.819 H7 N6 #7 H8 23 8 23 0 103.339 105.998 -2.659 0.094 0.595 TOTAL ANGLE STRAIN ENERGY = 7.0422 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 N3 9 3 40 0 123.149 -4.929 0.021 -0.179 0.680 N3 C1 #1 N1 40 3 9 0 123.149 -4.929 0.017 -0.055 0.260 N1 C1 #1 N5 9 3 40 0 123.347 -4.731 0.021 -0.171 0.680 N5 C1 #1 N1 40 3 9 0 123.347 -4.731 0.013 -0.041 0.260 N3 C1 #1 N5 40 3 40 0 113.503 -3.499 0.017 -0.072 0.482 N5 C1 #1 N3 40 3 40 0 113.503 -3.499 0.013 -0.057 0.482 C1 N1 #2 N2 3 9 8 0 114.746 5.924 0.021 0.095 0.300 N2 N1 #2 C1 8 9 3 0 114.746 5.924 0.022 0.099 0.300 N1 N2 #3 H1 9 8 23 0 108.047 -0.817 0.022 -0.014 0.300 H1 N2 #3 N1 23 8 9 0 108.047 -0.817 0.006 -0.001 0.100 N1 N2 #3 H2 9 8 23 0 108.632 -0.232 0.022 -0.004 0.300 H2 N2 #3 N1 23 8 9 0 108.632 -0.232 0.006 0.000 0.100 H1 N2 #3 H2 23 8 23 0 103.433 -2.565 0.006 -0.007 0.190 H2 N2 #3 H1 23 8 23 0 103.433 -2.565 0.006 -0.008 0.190 C1 N3 #4 N4 3 40 8 0 118.203 6.646 0.017 0.085 0.300 N4 N3 #4 C1 8 40 3 0 118.203 6.646 0.030 0.148 0.300 C1 N3 #4 H3 3 40 28 0 107.954 -6.854 0.017 -0.067 0.228 H3 N3 #4 C1 28 40 3 0 107.954 -6.854 0.006 -0.011 0.104 N4 N3 #4 H3 8 40 28 0 119.095 7.180 0.030 0.160 0.300 H3 N3 #4 N4 28 40 8 0 119.095 7.180 0.006 0.011 0.100 N3 N4 #5 H4 40 8 23 0 109.944 1.824 0.030 0.041 0.300 H4 N4 #5 N3 23 8 40 0 109.944 1.824 0.003 0.002 0.100 N3 N4 #5 H5 40 8 23 0 109.325 1.205 0.030 0.027 0.300 H5 N4 #5 N3 23 8 40 0 109.325 1.205 0.006 0.002 0.100 H4 N4 #5 H5 23 8 23 0 106.167 0.169 0.003 0.000 0.190 H5 N4 #5 H4 23 8 23 0 106.167 0.169 0.006 0.000 0.190 C1 N5 #6 N6 3 40 8 0 117.188 5.631 0.013 0.057 0.300 N6 N5 #6 C1 8 40 3 0 117.188 5.631 0.028 0.117 0.300 C1 N5 #6 H6 3 40 28 0 110.857 -3.951 0.013 -0.030 0.228 H6 N5 #6 C1 28 40 3 0 110.857 -3.951 0.004 -0.004 0.104 N6 N5 #6 H6 8 40 28 0 118.460 6.545 0.028 0.136 0.300 H6 N5 #6 N6 28 40 8 0 118.460 6.545 0.004 0.006 0.100 N5 N6 #7 H7 40 8 23 0 107.137 -0.983 0.028 -0.020 0.300 H7 N6 #7 N5 23 8 40 0 107.137 -0.983 0.008 -0.002 0.100 N5 N6 #7 H8 40 8 23 0 108.670 0.550 0.028 0.011 0.300 H8 N6 #7 N5 23 8 40 0 108.670 0.550 0.005 0.001 0.100 H7 N6 #7 H8 23 8 23 0 103.339 -2.659 0.008 -0.010 0.190 H8 N6 #7 H7 23 8 23 0 103.339 -2.659 0.005 -0.006 0.190 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2388 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N3 N5 #6 9 3 40 40 -0.336 0.000 0.057 N1 C1 N5 N3 #4 9 3 40 40 0.337 0.000 0.057 N3 C1 N5 N1 #2 40 3 40 9 -0.307 0.000 0.057 N1 N2 H1 H2 #9 9 8 23 23 61.788 0.000 0.000 N1 N2 H2 H1 #8 9 8 23 23 -62.152 0.000 0.000 H1 N2 H2 N1 #2 23 8 23 9 59.477 0.000 0.000 C1 N3 N4 H3 #10 3 40 8 28 38.692 -0.164 -0.005 C1 N3 H3 N4 #5 3 40 28 8 -35.389 -0.137 -0.005 N4 N3 H3 C1 #1 8 40 28 3 39.085 -0.167 -0.005 N3 N4 H4 H5 #12 40 8 23 23 -57.874 0.000 0.000 N3 N4 H5 H4 #11 40 8 23 23 57.524 0.000 0.000 H4 N4 H5 N3 #4 23 8 23 40 -55.982 0.000 0.000 C1 N5 N6 H6 #13 3 40 8 28 -36.680 -0.147 -0.005 C1 N5 H6 N6 #7 3 40 28 8 34.653 -0.132 -0.005 N6 N5 H6 C1 #1 8 40 28 3 -37.185 -0.152 -0.005 N5 N6 H7 H8 #15 40 8 23 23 -62.155 0.000 0.000 N5 N6 H8 H7 #14 40 8 23 23 63.112 0.000 0.000 H7 N6 H8 N5 #6 23 8 23 40 -60.272 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8991 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #2 N2 #3 H1 3 9 8 23 0 -161.280 0.371 0.000 3.600 0.000 C1 N1 #2 N2 #3 H2 3 9 8 23 0 87.146 3.591 0.000 3.600 0.000 C1 N3 #4 N4 #5 H4 3 40 8 23 0 178.322 0.001 0.000 0.000 0.375 C1 N3 #4 N4 #5 H5 3 40 8 23 0 -65.502 0.008 0.000 0.000 0.375 C1 N5 #6 N6 #7 H7 3 40 8 23 0 -54.251 0.008 0.000 0.000 0.375 C1 N5 #6 N6 #7 H8 3 40 8 23 0 56.789 0.003 0.000 0.000 0.375 N1 C1 #1 N3 #4 N4 9 3 40 8 0 153.924 0.754 0.000 3.900 0.000 N1 C1 #1 N3 #4 H3 9 3 40 28 0 15.005 1.407 1.496 4.369 -0.417 N1 C1 #1 N5 #6 N6 9 3 40 8 0 22.795 0.585 0.000 3.900 0.000 N1 C1 #1 N5 #6 H6 9 3 40 28 0 163.061 0.327 1.496 4.369 -0.417 N2 N1 #2 C1 #1 N3 8 9 3 40 0 1.690 0.014 0.000 16.000 0.000 N2 N1 #2 C1 #1 N5 8 9 3 40 0 -178.712 0.008 0.000 16.000 0.000 N3 C1 #1 N5 #6 N6 40 3 40 8 0 -157.572 0.568 0.000 3.900 0.000 N3 C1 #1 N5 #6 H6 40 3 40 28 0 -17.307 1.082 0.178 3.149 0.778 N4 N3 #4 C1 #1 N5 8 40 3 40 0 -25.710 0.734 0.000 3.900 0.000 N5 C1 #1 N3 #4 H3 40 3 40 28 0 -164.628 0.344 0.178 3.149 0.778 H3 N3 #4 N4 #5 H4 28 40 8 23 0 -47.355 0.040 0.000 0.000 0.375 H3 N3 #4 N4 #5 H5 28 40 8 23 0 68.821 0.020 0.000 0.000 0.375 H6 N5 #6 N6 #7 H7 28 40 8 23 0 168.550 0.033 0.000 0.000 0.375 H6 N5 #6 N6 #7 H8 28 40 8 23 0 -80.410 0.097 0.000 0.000 0.375 TOTAL TORSION STRAIN ENERGY = 9.9927 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 73.786 10.227 18.618 -8.391 53.567 9.993 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #4 N2 #3 2.642 4.170 6.124 -1.953 28.447 3.962 0.072 N4 #5 N1 #2 3.597 -0.041 0.207 -0.247 24.355 3.917 0.071 N4 #5 N2 #3 3.994 -0.072 0.081 -0.153 38.834 4.028 0.072 N5 #6 N2 #3 3.566 -0.018 0.267 -0.285 21.178 3.962 0.072 N5 #6 N4 #5 2.669 3.772 5.603 -1.831 29.936 3.962 0.072 N6 #7 N1 #2 2.796 2.022 3.275 -1.253 31.211 3.917 0.071 N6 #7 N2 #3 4.135 -0.070 0.052 -0.122 37.523 4.028 0.072 N6 #7 N3 #4 3.585 -0.025 0.250 -0.275 22.395 3.962 0.072 N6 #7 N4 #5 4.077 -0.072 0.062 -0.133 40.450 4.028 0.072 H1 #8 C1 #1 3.089 -0.026 0.075 -0.101 15.711 3.299 0.033 H2 #9 C1 #1 2.696 0.132 0.375 -0.243 17.960 3.299 0.033 H3 #10 N1 #2 2.438 -0.016 0.033 -0.049 -20.141 2.561 0.018 H3 #10 N2 #3 2.163 0.073 0.201 -0.128 -40.037 2.657 0.017 H3 #10 H2 #9 2.503 -0.020 0.037 -0.057 18.728 2.614 0.022 H4 #11 C1 #1 3.262 -0.033 0.038 -0.070 14.888 3.299 0.033 H4 #11 H3 #10 2.387 -0.011 0.067 -0.078 14.718 2.614 0.022 H5 #12 C1 #1 2.698 0.130 0.371 -0.242 17.946 3.299 0.033 H5 #12 H3 #10 2.491 -0.019 0.040 -0.059 14.114 2.614 0.022 H6 #13 N3 #4 2.346 -0.005 0.063 -0.068 -19.170 2.602 0.017 H6 #13 N4 #5 2.251 0.029 0.128 -0.099 -40.923 2.657 0.017 H6 #13 H5 #12 2.635 -0.021 0.019 -0.041 17.811 2.614 0.022 H7 #14 C1 #1 2.569 0.301 0.632 -0.332 18.830 3.299 0.033 H7 #14 N1 #2 2.533 -0.018 0.020 -0.038 -23.280 2.561 0.018 H8 #15 C1 #1 2.608 0.238 0.539 -0.301 18.555 3.299 0.033 H8 #15 H6 #13 2.538 -0.021 0.031 -0.052 13.858 2.614 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,5-DIMETHYL-3-DIMETHYLAMINO-3-OXO-6-PHENOXY-1,2,4,5-TETRA- 981051412 New Structure Name/Conformational Index: FASJIS RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 7 PI PAIR ON SP2-N 8 PI PAIR ON SP2-N 9 SUBRING 1 has 8 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO P2 #2 PO S1 #3 S-P O1 #4 -OP O2 #5 OP N1 #6 NR N2 #7 NR N3 #8 NR N4 #9 NR N5 #10 NR C1 #11 CB C2 #12 CB C3 #13 CB C4 #14 CB C5 #15 CB C6 #16 CB C7 #17 CR C8 #18 CR C9 #19 CR C10 #20 CR H1 #21 HNR H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HNR H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HC H14 #34 HC H15 #35 HC H16 #36 HC H17 #37 HC H18 #38 HC H19 #39 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 P2 #2 25 S1 #3 72 O1 #4 6 O2 #5 32 N1 #6 8 N2 #7 8 N3 #8 8 N4 #9 8 N5 #10 8 C1 #11 37 C2 #12 37 C3 #13 37 C4 #14 37 C5 #15 37 C6 #16 37 C7 #17 1 C8 #18 1 C9 #19 1 C10 #20 1 H1 #21 23 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 23 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 5 H14 #34 5 H15 #35 5 H16 #36 5 H17 #37 5 H18 #38 5 H19 #39 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 P2 #2 0.000 S1 #3 0.000 O1 #4 0.000 O2 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 N4 #9 0.000 N5 #10 0.000 C1 #11 0.000 C2 #12 0.000 C3 #13 0.000 C4 #14 0.000 C5 #15 0.000 C6 #16 0.000 C7 #17 0.000 C8 #18 0.000 C9 #19 0.000 C10 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 H17 #37 0.000 H18 #38 0.000 H19 #39 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.484 P2 #2 1.504 S1 #3 -0.677 O1 #4 -0.354 O2 #5 -0.700 N1 #6 -0.538 N2 #7 -0.628 N3 #8 -0.628 N4 #9 -0.538 N5 #10 -0.808 C1 #11 0.083 C2 #12 -0.150 C3 #13 -0.150 C4 #14 -0.150 C5 #15 -0.150 C6 #16 -0.150 C7 #17 0.270 C8 #18 0.270 C9 #19 0.270 C10 #20 0.270 H1 #21 0.360 H2 #22 0.150 H3 #23 0.150 H4 #24 0.150 H5 #25 0.150 H6 #26 0.150 H7 #27 0.360 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 H17 #37 0.000 H18 #38 0.000 H19 #39 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 41.65553 Bond Stretching 5.46464 Angle Bending 12.28618 Out-of-Plane Bending 0.00390 Stretch-Bend 1.54209 Bond Torsion Rotatable Bonds -0.39989 Ring Bonds 4.37197 Total Torsion 3.97207 Nonbonded vdW Repulsion 72.91970 vdW Attraction -45.57515 Net vdW 27.34455 Electrostatic -8.95790 RMS gradient = 2.74E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 S1 #3 25 72 0 1.960 1.950 0.010 0.029 3.744 P1 #1 O1 #4 25 6 0 1.623 1.630 -0.007 0.022 5.243 P1 #1 N1 #6 25 8 0 1.692 1.660 0.032 0.322 4.629 P1 #1 N4 #9 25 8 0 1.703 1.660 0.043 0.574 4.629 P2 #2 O2 #5 25 32 0 1.500 1.510 -0.010 0.062 8.296 P2 #2 N2 #7 25 8 0 1.670 1.660 0.010 0.031 4.629 P2 #2 N3 #8 25 8 0 1.670 1.660 0.010 0.033 4.629 P2 #2 N5 #10 25 8 0 1.646 1.660 -0.014 0.069 4.629 O1 #4 C1 #11 6 37 0 1.364 1.376 -0.012 0.056 5.614 N1 #6 N2 #7 8 8 0 1.513 1.420 0.093 1.704 3.264 N1 #6 C7 #17 8 1 0 1.460 1.451 0.009 0.032 5.084 N2 #7 H1 #21 8 23 0 1.016 1.019 -0.003 0.004 6.490 N3 #8 N4 #9 8 8 0 1.504 1.420 0.084 1.419 3.264 N3 #8 H7 #27 8 23 0 1.023 1.019 0.004 0.007 6.490 N4 #9 C8 #18 8 1 0 1.459 1.451 0.008 0.021 5.084 N5 #10 C9 #19 8 1 0 1.458 1.451 0.007 0.020 5.084 N5 #10 C10 #20 8 1 0 1.460 1.451 0.009 0.030 5.084 C1 #11 C2 #12 37 37 0 1.397 1.374 0.023 0.205 5.573 C1 #11 C6 #16 37 37 0 1.391 1.374 0.017 0.110 5.573 C2 #12 C3 #13 37 37 0 1.395 1.374 0.021 0.174 5.573 C2 #12 H2 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 C3 #13 C4 #14 37 37 0 1.392 1.374 0.018 0.130 5.573 C3 #13 H3 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C4 #14 C5 #15 37 37 0 1.394 1.374 0.020 0.152 5.573 C4 #14 H4 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C5 #15 C6 #16 37 37 0 1.398 1.374 0.024 0.223 5.573 C5 #15 H5 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #16 H6 #26 37 5 0 1.083 1.084 -0.001 0.000 5.306 C7 #17 H8 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #17 H9 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #17 H10 #30 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #18 H11 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #18 H12 #32 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #18 H13 #33 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #19 H14 #34 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #19 H15 #35 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #19 H16 #36 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #20 H17 #37 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #20 H18 #38 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #20 H19 #39 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 5.4646 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 P1 #1 O1 72 25 6 0 114.546 112.058 2.488 0.163 1.219 S1 P1 #1 N1 72 25 8 0 118.929 117.767 1.162 0.029 0.977 S1 P1 #1 N4 72 25 8 0 113.009 117.767 -4.758 0.501 0.977 O1 P1 #1 N1 6 25 8 0 104.895 104.161 0.734 0.017 1.419 O1 P1 #1 N4 6 25 8 0 100.958 104.161 -3.203 0.326 1.419 N1 P1 #1 N4 8 25 8 0 102.331 105.341 -3.010 0.248 1.224 O2 P2 #2 N2 32 25 8 0 113.644 114.325 -0.681 0.012 1.217 O2 P2 #2 N3 32 25 8 0 110.976 114.325 -3.349 0.306 1.217 O2 P2 #2 N5 32 25 8 0 115.543 114.325 1.218 0.039 1.217 N2 P2 #2 N3 8 25 8 0 105.292 105.341 -0.049 0.000 1.224 N2 P2 #2 N5 8 25 8 0 104.314 105.341 -1.027 0.029 1.224 N3 P2 #2 N5 8 25 8 0 106.240 105.341 0.899 0.022 1.224 P1 O1 #4 C1 25 6 37 0 127.788 115.923 11.865 3.111 1.099 P1 N1 #6 N2 25 8 8 0 116.798 110.595 6.203 0.862 1.068 P1 N1 #6 C7 25 8 1 0 119.899 117.482 2.417 0.109 0.865 N2 N1 #6 C7 8 8 1 0 107.331 105.708 1.623 0.077 1.347 P2 N2 #7 N1 25 8 8 0 116.143 110.595 5.548 0.693 1.068 P2 N2 #7 H1 25 8 23 0 108.271 117.000 -8.729 0.904 0.510 N1 N2 #7 H1 8 8 23 0 107.918 108.917 -0.999 0.017 0.792 P2 N3 #8 N4 25 8 8 0 114.944 110.595 4.349 0.429 1.068 P2 N3 #8 H7 25 8 23 0 106.606 117.000 -10.394 1.295 0.510 N4 N3 #8 H7 8 8 23 0 109.233 108.917 0.316 0.002 0.792 P1 N4 #9 N3 25 8 8 0 115.095 110.595 4.500 0.459 1.068 P1 N4 #9 C8 25 8 1 0 118.320 117.482 0.838 0.013 0.865 N3 N4 #9 C8 8 8 1 0 108.162 105.708 2.454 0.175 1.347 P2 N5 #10 C9 25 8 1 0 119.670 117.482 2.188 0.089 0.865 P2 N5 #10 C10 25 8 1 0 115.836 117.482 -1.646 0.052 0.865 C9 N5 #10 C10 1 8 1 0 109.422 107.018 2.404 0.136 1.090 O1 C1 #11 C2 6 37 37 0 115.312 116.495 -1.183 0.030 0.968 O1 C1 #11 C6 6 37 37 0 125.080 116.495 8.585 1.470 0.968 C2 C1 #11 C6 37 37 37 0 119.600 119.977 -0.377 0.002 0.669 C1 C2 #12 C3 37 37 37 0 120.480 119.977 0.503 0.004 0.669 C1 C2 #12 H2 37 37 5 0 120.007 120.571 -0.564 0.004 0.563 C3 C2 #12 H2 37 37 5 0 119.512 120.571 -1.059 0.014 0.563 C2 C3 #13 C4 37 37 37 0 119.827 119.977 -0.150 0.000 0.669 C2 C3 #13 H3 37 37 5 0 120.062 120.571 -0.509 0.003 0.563 C4 C3 #13 H3 37 37 5 0 120.111 120.571 -0.460 0.003 0.563 C3 C4 #14 C5 37 37 37 0 119.801 119.977 -0.176 0.000 0.669 C3 C4 #14 H4 37 37 5 0 120.126 120.571 -0.445 0.002 0.563 C5 C4 #14 H4 37 37 5 0 120.071 120.571 -0.500 0.003 0.563 C4 C5 #15 C6 37 37 37 0 120.333 119.977 0.356 0.002 0.669 C4 C5 #15 H5 37 37 5 0 119.856 120.571 -0.715 0.006 0.563 C6 C5 #15 H5 37 37 5 0 119.810 120.571 -0.761 0.007 0.563 C1 C6 #16 C5 37 37 37 0 119.952 119.977 -0.025 0.000 0.669 C1 C6 #16 H6 37 37 5 0 122.286 120.571 1.715 0.036 0.563 C5 C6 #16 H6 37 37 5 0 117.752 120.571 -2.819 0.100 0.563 N1 C7 #17 H8 8 1 5 0 112.160 110.297 1.863 0.049 0.653 N1 C7 #17 H9 8 1 5 0 111.077 110.297 0.780 0.009 0.653 N1 C7 #17 H10 8 1 5 0 110.595 110.297 0.298 0.001 0.653 H8 C7 #17 H9 5 1 5 0 108.430 108.836 -0.406 0.002 0.516 H8 C7 #17 H10 5 1 5 0 108.035 108.836 -0.801 0.007 0.516 H9 C7 #17 H10 5 1 5 0 106.317 108.836 -2.519 0.073 0.516 N4 C8 #18 H11 8 1 5 0 112.139 110.297 1.842 0.048 0.653 N4 C8 #18 H12 8 1 5 0 110.742 110.297 0.445 0.003 0.653 N4 C8 #18 H13 8 1 5 0 110.374 110.297 0.077 0.000 0.653 H11 C8 #18 H12 5 1 5 0 108.366 108.836 -0.470 0.003 0.516 H11 C8 #18 H13 5 1 5 0 108.186 108.836 -0.650 0.005 0.516 H12 C8 #18 H13 5 1 5 0 106.848 108.836 -1.988 0.045 0.516 N5 C9 #19 H14 8 1 5 0 110.973 110.297 0.676 0.007 0.653 N5 C9 #19 H15 8 1 5 0 111.058 110.297 0.761 0.008 0.653 N5 C9 #19 H16 8 1 5 0 111.790 110.297 1.493 0.032 0.653 H14 C9 #19 H15 5 1 5 0 106.316 108.836 -2.520 0.073 0.516 H14 C9 #19 H16 5 1 5 0 108.087 108.836 -0.749 0.006 0.516 H15 C9 #19 H16 5 1 5 0 108.404 108.836 -0.432 0.002 0.516 N5 C10 #20 H17 8 1 5 0 110.506 110.297 0.209 0.001 0.653 N5 C10 #20 H18 8 1 5 0 111.260 110.297 0.963 0.013 0.653 N5 C10 #20 H19 8 1 5 0 111.553 110.297 1.256 0.022 0.653 H17 C10 #20 H18 5 1 5 0 108.232 108.836 -0.604 0.004 0.516 H17 C10 #20 H19 5 1 5 0 106.348 108.836 -2.488 0.071 0.516 H18 C10 #20 H19 5 1 5 0 108.762 108.836 -0.074 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 12.2862 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 P1 #1 O1 72 25 6 0 114.546 2.488 0.010 0.016 0.250 O1 P1 #1 S1 6 25 72 0 114.546 2.488 -0.007 -0.012 0.250 S1 P1 #1 N1 72 25 8 0 118.929 1.162 0.010 0.008 0.250 N1 P1 #1 S1 8 25 72 0 118.929 1.162 0.032 0.023 0.250 S1 P1 #1 N4 72 25 8 0 113.009 -4.758 0.010 -0.031 0.250 N4 P1 #1 S1 8 25 72 0 113.009 -4.758 0.043 -0.130 0.250 O1 P1 #1 N1 6 25 8 0 104.895 0.734 -0.007 -0.004 0.300 N1 P1 #1 O1 8 25 6 0 104.895 0.734 0.032 0.018 0.300 O1 P1 #1 N4 6 25 8 0 100.958 -3.203 -0.007 0.018 0.300 N4 P1 #1 O1 8 25 6 0 100.958 -3.203 0.043 -0.105 0.300 N1 P1 #1 N4 8 25 8 0 102.331 -3.010 0.032 -0.073 0.300 N4 P1 #1 N1 8 25 8 0 102.331 -3.010 0.043 -0.098 0.300 O2 P2 #2 N2 32 25 8 0 113.644 -0.681 -0.010 0.005 0.300 N2 P2 #2 O2 8 25 32 0 113.644 -0.681 0.010 -0.005 0.300 O2 P2 #2 N3 32 25 8 0 110.976 -3.349 -0.010 0.026 0.300 N3 P2 #2 O2 8 25 32 0 110.976 -3.349 0.010 -0.025 0.300 O2 P2 #2 N5 32 25 8 0 115.543 1.218 -0.010 -0.009 0.300 N5 P2 #2 O2 8 25 32 0 115.543 1.218 -0.014 -0.013 0.300 N2 P2 #2 N3 8 25 8 0 105.292 -0.049 0.010 0.000 0.300 N3 P2 #2 N2 8 25 8 0 105.292 -0.049 0.010 0.000 0.300 N2 P2 #2 N5 8 25 8 0 104.314 -1.027 0.010 -0.008 0.300 N5 P2 #2 N2 8 25 8 0 104.314 -1.027 -0.014 0.011 0.300 N3 P2 #2 N5 8 25 8 0 106.240 0.899 0.010 0.007 0.300 N5 P2 #2 N3 8 25 8 0 106.240 0.899 -0.014 -0.010 0.300 P1 O1 #4 C1 25 6 37 0 127.788 11.865 -0.007 -0.112 0.500 C1 O1 #4 P1 37 6 25 0 127.788 11.865 -0.012 -0.104 0.300 P1 N1 #6 N2 25 8 8 0 116.798 6.203 0.032 0.250 0.500 N2 N1 #6 P1 8 8 25 0 116.798 6.203 0.093 0.436 0.300 P1 N1 #6 C7 25 8 1 0 119.899 2.417 0.032 0.097 0.500 C7 N1 #6 P1 1 8 25 0 119.899 2.417 0.009 0.017 0.300 N2 N1 #6 C7 8 8 1 0 107.331 1.623 0.093 0.114 0.300 C7 N1 #6 N2 1 8 8 0 107.331 1.623 0.009 0.011 0.300 P2 N2 #7 N1 25 8 8 0 116.143 5.548 0.010 0.068 0.500 N1 N2 #7 P2 8 8 25 0 116.143 5.548 0.093 0.390 0.300 P2 N2 #7 H1 25 8 23 0 108.271 -8.729 0.010 -0.075 0.350 H1 N2 #7 P2 23 8 25 0 108.271 -8.729 -0.003 0.003 0.050 N1 N2 #7 H1 8 8 23 0 107.918 -0.999 0.093 -0.070 0.300 H1 N2 #7 N1 23 8 8 0 107.918 -0.999 -0.003 0.001 0.100 P2 N3 #8 N4 25 8 8 0 114.944 4.349 0.010 0.055 0.500 N4 N3 #8 P2 8 8 25 0 114.944 4.349 0.084 0.277 0.300 P2 N3 #8 H7 25 8 23 0 106.606 -10.394 0.010 -0.091 0.350 H7 N3 #8 P2 23 8 25 0 106.606 -10.394 0.004 -0.005 0.050 N4 N3 #8 H7 8 8 23 0 109.233 0.316 0.084 0.020 0.300 H7 N3 #8 N4 23 8 8 0 109.233 0.316 0.004 0.000 0.100 P1 N4 #9 N3 25 8 8 0 115.095 4.500 0.043 0.245 0.500 N3 N4 #9 P1 8 8 25 0 115.095 4.500 0.084 0.286 0.300 P1 N4 #9 C8 25 8 1 0 118.320 0.838 0.043 0.046 0.500 C8 N4 #9 P1 1 8 25 0 118.320 0.838 0.008 0.005 0.300 N3 N4 #9 C8 8 8 1 0 108.162 2.454 0.084 0.156 0.300 C8 N4 #9 N3 1 8 8 0 108.162 2.454 0.008 0.014 0.300 P2 N5 #10 C9 25 8 1 0 119.670 2.188 -0.014 -0.039 0.500 C9 N5 #10 P2 1 8 25 0 119.670 2.188 0.007 0.012 0.300 P2 N5 #10 C10 25 8 1 0 115.836 -1.646 -0.014 0.029 0.500 C10 N5 #10 P2 1 8 25 0 115.836 -1.646 0.009 -0.011 0.300 C9 N5 #10 C10 1 8 1 0 109.422 2.404 0.007 0.014 0.312 C10 N5 #10 C9 1 8 1 0 109.422 2.404 0.009 0.017 0.312 O1 C1 #11 C2 6 37 37 0 115.312 -1.183 -0.012 0.029 0.830 C2 C1 #11 O1 37 37 6 0 115.312 -1.183 0.023 -0.023 0.339 O1 C1 #11 C6 6 37 37 0 125.080 8.585 -0.012 -0.209 0.830 C6 C1 #11 O1 37 37 6 0 125.080 8.585 0.017 0.123 0.339 C2 C1 #11 C6 37 37 37 0 119.600 -0.377 0.023 0.009 -0.411 C6 C1 #11 C2 37 37 37 0 119.600 -0.377 0.017 0.007 -0.411 C1 C2 #12 C3 37 37 37 0 120.480 0.503 0.023 -0.012 -0.411 C3 C2 #12 C1 37 37 37 0 120.480 0.503 0.021 -0.011 -0.411 C1 C2 #12 H2 37 37 5 0 120.007 -0.564 0.023 -0.008 0.250 H2 C2 #12 C1 5 37 37 0 120.007 -0.564 0.003 -0.001 0.279 C3 C2 #12 H2 37 37 5 0 119.512 -1.059 0.021 -0.014 0.250 H2 C2 #12 C3 5 37 37 0 119.512 -1.059 0.003 -0.002 0.279 C2 C3 #13 C4 37 37 37 0 119.827 -0.150 0.021 0.003 -0.411 C4 C3 #13 C2 37 37 37 0 119.827 -0.150 0.018 0.003 -0.411 C2 C3 #13 H3 37 37 5 0 120.062 -0.509 0.021 -0.007 0.250 H3 C3 #13 C2 5 37 37 0 120.062 -0.509 0.003 -0.001 0.279 C4 C3 #13 H3 37 37 5 0 120.111 -0.460 0.018 -0.005 0.250 H3 C3 #13 C4 5 37 37 0 120.111 -0.460 0.003 -0.001 0.279 C3 C4 #14 C5 37 37 37 0 119.801 -0.176 0.018 0.003 -0.411 C5 C4 #14 C3 37 37 37 0 119.801 -0.176 0.020 0.004 -0.411 C3 C4 #14 H4 37 37 5 0 120.126 -0.445 0.018 -0.005 0.250 H4 C4 #14 C3 5 37 37 0 120.126 -0.445 0.003 -0.001 0.279 C5 C4 #14 H4 37 37 5 0 120.071 -0.500 0.020 -0.006 0.250 H4 C4 #14 C5 5 37 37 0 120.071 -0.500 0.003 -0.001 0.279 C4 C5 #15 C6 37 37 37 0 120.333 0.356 0.020 -0.007 -0.411 C6 C5 #15 C4 37 37 37 0 120.333 0.356 0.024 -0.009 -0.411 C4 C5 #15 H5 37 37 5 0 119.856 -0.715 0.020 -0.009 0.250 H5 C5 #15 C4 5 37 37 0 119.856 -0.715 0.003 -0.002 0.279 C6 C5 #15 H5 37 37 5 0 119.810 -0.761 0.024 -0.012 0.250 H5 C5 #15 C6 5 37 37 0 119.810 -0.761 0.003 -0.002 0.279 C1 C6 #16 C5 37 37 37 0 119.952 -0.025 0.017 0.000 -0.411 C5 C6 #16 C1 37 37 37 0 119.952 -0.025 0.024 0.001 -0.411 C1 C6 #16 H6 37 37 5 0 122.286 1.715 0.017 0.018 0.250 H6 C6 #16 C1 5 37 37 0 122.286 1.715 -0.001 -0.001 0.279 C5 C6 #16 H6 37 37 5 0 117.752 -2.819 0.024 -0.043 0.250 H6 C6 #16 C5 5 37 37 0 117.752 -2.819 -0.001 0.002 0.279 N1 C7 #17 H8 8 1 5 0 112.160 1.863 0.009 0.016 0.358 H8 C7 #17 N1 5 1 8 0 112.160 1.863 0.001 0.000 0.027 N1 C7 #17 H9 8 1 5 0 111.077 0.780 0.009 0.007 0.358 H9 C7 #17 N1 5 1 8 0 111.077 0.780 0.003 0.000 0.027 N1 C7 #17 H10 8 1 5 0 110.595 0.298 0.009 0.003 0.358 H10 C7 #17 N1 5 1 8 0 110.595 0.298 0.000 0.000 0.027 H8 C7 #17 H9 5 1 5 0 108.430 -0.406 0.001 0.000 0.115 H9 C7 #17 H8 5 1 5 0 108.430 -0.406 0.003 0.000 0.115 H8 C7 #17 H10 5 1 5 0 108.035 -0.801 0.001 0.000 0.115 H10 C7 #17 H8 5 1 5 0 108.035 -0.801 0.000 0.000 0.115 H9 C7 #17 H10 5 1 5 0 106.317 -2.519 0.003 -0.002 0.115 H10 C7 #17 H9 5 1 5 0 106.317 -2.519 0.000 0.000 0.115 N4 C8 #18 H11 8 1 5 0 112.139 1.842 0.008 0.013 0.358 H11 C8 #18 N4 5 1 8 0 112.139 1.842 0.002 0.000 0.027 N4 C8 #18 H12 8 1 5 0 110.742 0.445 0.008 0.003 0.358 H12 C8 #18 N4 5 1 8 0 110.742 0.445 0.003 0.000 0.027 N4 C8 #18 H13 8 1 5 0 110.374 0.077 0.008 0.001 0.358 H13 C8 #18 N4 5 1 8 0 110.374 0.077 0.002 0.000 0.027 H11 C8 #18 H12 5 1 5 0 108.366 -0.470 0.002 0.000 0.115 H12 C8 #18 H11 5 1 5 0 108.366 -0.470 0.003 0.000 0.115 H11 C8 #18 H13 5 1 5 0 108.186 -0.650 0.002 0.000 0.115 H13 C8 #18 H11 5 1 5 0 108.186 -0.650 0.002 0.000 0.115 H12 C8 #18 H13 5 1 5 0 106.848 -1.988 0.003 -0.002 0.115 H13 C8 #18 H12 5 1 5 0 106.848 -1.988 0.002 -0.001 0.115 N5 C9 #19 H14 8 1 5 0 110.973 0.676 0.007 0.005 0.358 H14 C9 #19 N5 5 1 8 0 110.973 0.676 0.001 0.000 0.027 N5 C9 #19 H15 8 1 5 0 111.058 0.761 0.007 0.005 0.358 H15 C9 #19 N5 5 1 8 0 111.058 0.761 0.003 0.000 0.027 N5 C9 #19 H16 8 1 5 0 111.790 1.493 0.007 0.010 0.358 H16 C9 #19 N5 5 1 8 0 111.790 1.493 0.002 0.000 0.027 H14 C9 #19 H15 5 1 5 0 106.316 -2.520 0.001 -0.001 0.115 H15 C9 #19 H14 5 1 5 0 106.316 -2.520 0.003 -0.002 0.115 H14 C9 #19 H16 5 1 5 0 108.087 -0.749 0.001 0.000 0.115 H16 C9 #19 H14 5 1 5 0 108.087 -0.749 0.002 0.000 0.115 H15 C9 #19 H16 5 1 5 0 108.404 -0.432 0.003 0.000 0.115 H16 C9 #19 H15 5 1 5 0 108.404 -0.432 0.002 0.000 0.115 N5 C10 #20 H17 8 1 5 0 110.506 0.209 0.009 0.002 0.358 H17 C10 #20 N5 5 1 8 0 110.506 0.209 0.002 0.000 0.027 N5 C10 #20 H18 8 1 5 0 111.260 0.963 0.009 0.008 0.358 H18 C10 #20 N5 5 1 8 0 111.260 0.963 0.002 0.000 0.027 N5 C10 #20 H19 8 1 5 0 111.553 1.256 0.009 0.010 0.358 H19 C10 #20 N5 5 1 8 0 111.553 1.256 0.003 0.000 0.027 H17 C10 #20 H18 5 1 5 0 108.232 -0.604 0.002 0.000 0.115 H18 C10 #20 H17 5 1 5 0 108.232 -0.604 0.002 0.000 0.115 H17 C10 #20 H19 5 1 5 0 106.348 -2.488 0.002 -0.001 0.115 H19 C10 #20 H17 5 1 5 0 106.348 -2.488 0.003 -0.002 0.115 H18 C10 #20 H19 5 1 5 0 108.762 -0.074 0.002 0.000 0.115 H19 C10 #20 H18 5 1 5 0 108.762 -0.074 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.5421 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 N2 C7 #17 25 8 8 1 -39.740 0.000 0.000 P1 N1 C7 N2 #7 25 8 1 8 41.167 0.000 0.000 N2 N1 C7 P1 #1 8 8 1 25 -36.711 0.000 0.000 P2 N2 N1 H1 #21 25 8 8 23 -54.036 0.000 0.000 P2 N2 H1 N1 #6 25 8 23 8 49.921 0.000 0.000 N1 N2 H1 P2 #2 8 8 23 25 -49.784 0.000 0.000 P2 N3 N4 H7 #27 25 8 8 23 -55.066 0.000 0.000 P2 N3 H7 N4 #9 25 8 23 8 50.868 0.000 0.000 N4 N3 H7 P2 #2 8 8 23 25 -51.932 0.000 0.000 P1 N4 N3 C8 #18 25 8 8 1 42.372 0.000 0.000 P1 N4 C8 N3 #8 25 8 1 8 -43.892 0.000 0.000 N3 N4 C8 P1 #1 8 8 1 25 39.965 0.000 0.000 P2 N5 C9 C10 #20 25 8 1 1 -39.929 0.000 0.000 P2 N5 C10 C9 #19 25 8 1 1 38.288 0.000 0.000 C9 N5 C10 P2 #2 1 8 1 25 -36.252 0.000 0.000 O1 C1 C2 C6 #16 6 37 37 37 0.872 0.001 0.048 O1 C1 C6 C2 #12 6 37 37 37 -0.963 0.001 0.048 C2 C1 C6 O1 #4 37 37 37 6 0.907 0.001 0.048 C1 C2 C3 H2 #22 37 37 37 5 0.214 0.000 0.015 C1 C2 H2 C3 #13 37 37 5 37 -0.213 0.000 0.015 C3 C2 H2 C1 #11 37 37 5 37 0.212 0.000 0.015 C2 C3 C4 H3 #23 37 37 37 5 -0.091 0.000 0.015 C2 C3 H3 C4 #14 37 37 5 37 0.091 0.000 0.015 C4 C3 H3 C2 #12 37 37 5 37 -0.091 0.000 0.015 C3 C4 C5 H4 #24 37 37 37 5 -0.339 0.000 0.015 C3 C4 H4 C5 #15 37 37 5 37 0.341 0.000 0.015 C5 C4 H4 C3 #13 37 37 5 37 -0.340 0.000 0.015 C4 C5 C6 H5 #25 37 37 37 5 -0.390 0.000 0.015 C4 C5 H5 C6 #16 37 37 5 37 0.388 0.000 0.015 C6 C5 H5 C4 #14 37 37 5 37 -0.388 0.000 0.015 C1 C6 C5 H6 #26 37 37 37 5 0.977 0.000 0.015 C1 C6 H6 C5 #15 37 37 5 37 -1.001 0.000 0.015 C5 C6 H6 C1 #11 37 37 5 37 0.957 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0039 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O1 #4 C1 #11 C2 25 6 37 37 0 -160.945 0.341 0.000 3.200 0.000 P1 O1 #4 C1 #11 C6 25 6 37 37 0 20.121 0.379 0.000 3.200 0.000 P1 N1 #6 N2 #7 P2 25 8 8 25 0 51.905 0.017 0.000 0.000 0.375 P1 N1 #6 N2 #7 H1 25 8 8 23 0 -69.814 0.024 0.000 0.000 0.375 P1 N1 #6 C7 #17 H8 25 8 1 5 0 -65.285 -0.238 0.000 -0.300 0.500 P1 N1 #6 C7 #17 H9 25 8 1 5 0 173.194 0.011 0.000 -0.300 0.500 P1 N1 #6 C7 #17 H10 25 8 1 5 0 55.388 -0.196 0.000 -0.300 0.500 P1 N4 #9 N3 #8 P2 25 8 8 25 0 58.256 0.001 0.000 0.000 0.375 P1 N4 #9 N3 #8 H7 25 8 8 23 0 -61.486 0.001 0.000 0.000 0.375 P1 N4 #9 C8 #18 H11 25 8 1 5 0 69.394 -0.233 0.000 -0.300 0.500 P1 N4 #9 C8 #18 H12 25 8 1 5 0 -169.420 0.027 0.000 -0.300 0.500 P1 N4 #9 C8 #18 H13 25 8 1 5 0 -51.305 -0.157 0.000 -0.300 0.500 P2 N2 #7 N1 #6 C7 25 8 8 1 0 -86.050 0.149 0.000 0.000 0.375 P2 N3 #8 N4 #9 C8 25 8 8 1 0 -166.920 0.042 0.000 0.000 0.375 P2 N5 #10 C9 #19 H14 25 8 1 5 0 -48.228 -0.121 0.000 -0.300 0.500 P2 N5 #10 C9 #19 H15 25 8 1 5 0 -166.262 0.045 0.000 -0.300 0.500 P2 N5 #10 C9 #19 H16 25 8 1 5 0 72.523 -0.221 0.000 -0.300 0.500 P2 N5 #10 C10 #20 H17 25 8 1 5 0 52.543 -0.170 0.000 -0.300 0.500 P2 N5 #10 C10 #20 H18 25 8 1 5 0 -67.718 -0.237 0.000 -0.300 0.500 P2 N5 #10 C10 #20 H19 25 8 1 5 0 170.631 0.022 0.000 -0.300 0.500 S1 P1 #1 O1 #4 C1 72 25 6 37 0 -72.699 0.069 0.000 0.000 0.650 S1 P1 #1 N1 #6 N2 72 25 8 8 0 -123.001 0.314 0.000 0.000 0.316 S1 P1 #1 N1 #6 C7 72 25 8 1 0 9.484 0.297 0.000 0.000 0.316 S1 P1 #1 N4 #9 N3 72 25 8 8 0 71.699 0.029 0.000 0.000 0.316 S1 P1 #1 N4 #9 C8 72 25 8 1 0 -58.343 0.001 0.000 0.000 0.316 O1 P1 #1 N1 #6 N2 6 25 8 8 0 107.345 0.283 0.000 0.000 0.316 O1 P1 #1 N1 #6 C7 6 25 8 1 0 -120.170 0.316 0.000 0.000 0.316 O1 P1 #1 N4 #9 N3 6 25 8 8 0 -165.485 0.043 0.000 0.000 0.316 O1 P1 #1 N4 #9 C8 6 25 8 1 0 64.472 0.004 0.000 0.000 0.316 O1 C1 #11 C2 #12 C3 6 37 37 37 0 -179.924 0.000 0.000 7.000 0.000 O1 C1 #11 C2 #12 H2 6 37 37 5 0 0.322 0.000 0.000 7.000 0.000 O1 C1 #11 C6 #16 C5 6 37 37 37 0 179.782 0.000 0.000 7.000 0.000 O1 C1 #11 C6 #16 H6 6 37 37 5 0 0.938 0.002 0.000 7.000 0.000 O2 P2 #2 N2 #7 N1 32 25 8 8 0 69.496 0.019 0.000 0.000 0.316 O2 P2 #2 N2 #7 H1 32 25 8 23 0 -168.973 0.026 0.000 0.000 0.316 O2 P2 #2 N3 #8 N4 32 25 8 8 0 -125.846 0.309 0.000 0.000 0.316 O2 P2 #2 N3 #8 H7 32 25 8 23 0 -4.660 0.311 0.000 0.000 0.316 O2 P2 #2 N5 #10 C9 32 25 8 1 0 -159.375 0.084 0.000 0.000 0.316 O2 P2 #2 N5 #10 C10 32 25 8 1 0 -24.864 0.200 0.000 0.000 0.316 N1 P1 #1 O1 #4 C1 8 25 6 37 0 59.502 0.000 0.000 0.000 0.650 N1 P1 #1 N4 #9 N3 8 25 8 8 0 -57.407 0.001 0.000 0.000 0.316 N1 P1 #1 N4 #9 C8 8 25 8 1 0 172.550 0.012 0.000 0.000 0.316 N1 N2 #7 P2 #2 N3 8 8 25 8 0 -52.161 0.013 0.000 0.000 0.316 N1 N2 #7 P2 #2 N5 8 8 25 8 0 -163.814 0.053 0.000 0.000 0.316 N2 P2 #2 N3 #8 N4 8 25 8 8 0 -2.471 0.315 0.000 0.000 0.316 N2 P2 #2 N3 #8 H7 8 25 8 23 0 118.715 0.316 0.000 0.000 0.316 N2 P2 #2 N5 #10 C9 8 25 8 1 0 75.127 0.047 0.000 0.000 0.316 N2 P2 #2 N5 #10 C10 8 25 8 1 0 -150.362 0.155 0.000 0.000 0.316 N2 N1 #6 P1 #1 N4 8 8 25 8 0 2.306 0.315 0.000 0.000 0.316 N2 N1 #6 C7 #17 H8 8 8 1 5 0 71.120 -0.227 0.000 -0.300 0.500 N2 N1 #6 C7 #17 H9 8 8 1 5 0 -50.401 -0.147 0.000 -0.300 0.500 N2 N1 #6 C7 #17 H10 8 8 1 5 0 -168.207 0.034 0.000 -0.300 0.500 N3 P2 #2 N2 #7 H1 8 25 8 23 0 69.370 0.019 0.000 0.000 0.316 N3 P2 #2 N5 #10 C9 8 25 8 1 0 -35.840 0.110 0.000 0.000 0.316 N3 P2 #2 N5 #10 C10 8 25 8 1 0 98.671 0.227 0.000 0.000 0.316 N3 N4 #9 C8 #18 H11 8 8 1 5 0 -63.749 -0.237 0.000 -0.300 0.500 N3 N4 #9 C8 #18 H12 8 8 1 5 0 57.437 -0.211 0.000 -0.300 0.500 N3 N4 #9 C8 #18 H13 8 8 1 5 0 175.552 0.005 0.000 -0.300 0.500 N4 P1 #1 O1 #4 C1 8 25 6 37 0 165.558 0.089 0.000 0.000 0.650 N4 P1 #1 N1 #6 C7 8 25 8 1 0 134.791 0.271 0.000 0.000 0.316 N4 N3 #8 P2 #2 N5 8 8 25 8 0 107.808 0.285 0.000 0.000 0.316 N5 P2 #2 N2 #7 H1 8 25 8 23 0 -42.283 0.063 0.000 0.000 0.316 N5 P2 #2 N3 #8 H7 8 25 8 23 0 -131.006 0.290 0.000 0.000 0.316 C1 C2 #12 C3 #13 C4 37 37 37 37 0 0.356 0.000 0.000 7.000 0.000 C1 C2 #12 C3 #13 H3 37 37 37 5 0 -179.749 0.000 0.000 7.000 0.000 C1 C6 #16 C5 #15 C4 37 37 37 37 0 -0.291 0.000 0.000 7.000 0.000 C1 C6 #16 C5 #15 H5 37 37 37 5 0 -179.841 0.000 0.000 7.000 0.000 C2 C1 #11 C6 #16 C5 37 37 37 37 0 0.890 0.002 0.000 7.000 0.000 C2 C1 #11 C6 #16 H6 37 37 37 5 0 -177.954 0.009 0.000 7.000 0.000 C2 C3 #13 C4 #14 C5 37 37 37 37 0 0.250 0.000 0.000 7.000 0.000 C2 C3 #13 C4 #14 H4 37 37 37 5 0 179.857 0.000 0.000 7.000 0.000 C3 C2 #12 C1 #11 C6 37 37 37 37 0 -0.927 0.002 0.000 7.000 0.000 C3 C4 #14 C5 #15 C6 37 37 37 37 0 -0.283 0.000 0.000 7.000 0.000 C3 C4 #14 C5 #15 H5 37 37 37 5 0 179.267 0.001 0.000 7.000 0.000 C4 C3 #13 C2 #12 H2 37 37 37 5 0 -179.889 0.000 0.000 7.000 0.000 C4 C5 #15 C6 #16 H6 37 37 37 5 0 178.605 0.004 0.000 7.000 0.000 C5 C4 #14 C3 #13 H3 37 37 37 5 0 -179.645 0.000 0.000 7.000 0.000 C6 C1 #11 C2 #12 H2 37 37 37 5 0 179.319 0.001 0.000 7.000 0.000 C6 C5 #15 C4 #14 H4 37 37 37 5 0 -179.891 0.000 0.000 7.000 0.000 C7 N1 #6 N2 #7 H1 1 8 8 23 0 152.231 0.166 0.000 0.000 0.375 C8 N4 #9 N3 #8 H7 1 8 8 23 0 73.338 0.044 0.000 0.000 0.375 C9 N5 #10 C10 #20 H17 1 8 1 5 0 -168.529 0.038 0.393 -0.385 0.562 C9 N5 #10 C10 #20 H18 1 8 1 5 0 71.210 -0.038 0.393 -0.385 0.562 C9 N5 #10 C10 #20 H19 1 8 1 5 0 -50.441 0.127 0.393 -0.385 0.562 C10 N5 #10 C9 #19 H14 1 8 1 5 0 174.660 0.008 0.393 -0.385 0.562 C10 N5 #10 C9 #19 H15 1 8 1 5 0 56.626 0.040 0.393 -0.385 0.562 C10 N5 #10 C9 #19 H16 1 8 1 5 0 -64.589 -0.025 0.393 -0.385 0.562 H2 C2 #12 C3 #13 H3 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 H3 C3 #13 C4 #14 H4 5 37 37 5 0 -0.037 0.000 0.000 7.000 0.000 H4 C4 #14 C5 #15 H5 5 37 37 5 0 -0.341 0.000 0.000 7.000 0.000 H5 C5 #15 C6 #16 H6 5 37 37 5 0 -0.945 0.002 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.9721 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 17.987 27.345 72.920 -45.575 -8.958 -0.400 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS P2 #2 P1 #1 3.287 0.068 1.258 -1.190 166.566 3.734 0.260 S1 #3 P2 #2 4.399 -0.207 0.174 -0.381 -76.015 4.336 0.209 O2 #5 P1 #1 3.995 -0.115 0.048 -0.162 -85.291 3.679 0.139 O2 #5 S1 #3 4.535 -0.096 0.054 -0.150 34.339 4.309 0.105 N1 #6 O2 #5 3.325 0.062 0.425 -0.363 27.782 3.850 0.070 N2 #7 S1 #3 4.282 -0.120 0.186 -0.306 24.451 4.421 0.124 N2 #7 O1 #4 3.652 -0.062 0.124 -0.187 14.941 3.827 0.069 N3 #8 S1 #3 3.637 0.435 1.318 -0.882 28.729 4.421 0.124 N3 #8 O1 #4 3.952 -0.066 0.046 -0.111 13.822 3.827 0.069 N3 #8 N1 #6 3.077 0.878 1.704 -0.827 26.901 4.028 0.072 N4 #9 O2 #5 3.759 -0.069 0.095 -0.164 24.617 3.850 0.070 N4 #9 N2 #7 2.757 3.240 4.908 -1.668 29.971 4.028 0.072 N5 #10 P1 #1 4.633 -0.071 0.014 -0.085 -85.025 3.894 0.133 N5 #10 N1 #6 4.010 -0.072 0.077 -0.149 26.661 4.028 0.072 N5 #10 N4 #9 3.650 -0.027 0.248 -0.275 29.254 4.028 0.072 C1 #11 S1 #3 3.730 0.338 1.171 -0.833 -3.682 4.478 0.127 C1 #11 N1 #6 3.228 0.568 1.237 -0.669 -3.372 4.115 0.069 C1 #11 N2 #7 4.425 -0.059 0.027 -0.086 -3.844 4.115 0.069 C1 #11 N4 #9 3.898 -0.060 0.137 -0.197 -2.800 4.115 0.069 C2 #12 P1 #1 3.878 -0.121 0.182 -0.303 -14.117 3.995 0.125 C2 #12 S1 #3 5.055 -0.088 0.026 -0.114 6.608 4.478 0.127 C2 #12 N1 #6 4.319 -0.064 0.037 -0.101 6.132 4.115 0.069 C2 #12 N4 #9 4.763 -0.043 0.010 -0.053 5.567 4.115 0.069 C3 #13 O1 #4 3.628 -0.039 0.174 -0.213 3.593 3.936 0.063 C4 #14 O1 #4 4.157 -0.057 0.031 -0.088 4.188 3.936 0.063 C4 #14 C1 #11 2.797 3.936 5.780 -1.845 -1.083 4.193 0.068 C5 #15 P1 #1 4.576 -0.081 0.021 -0.102 -15.982 3.995 0.125 C5 #15 S1 #3 4.995 -0.093 0.031 -0.124 6.687 4.478 0.127 C5 #15 O1 #4 3.698 -0.051 0.138 -0.188 3.526 3.936 0.063 C5 #15 N1 #6 4.671 -0.047 0.013 -0.060 5.675 4.115 0.069 C5 #15 C2 #12 2.779 4.181 6.100 -1.919 1.981 4.193 0.068 C6 #16 P1 #1 3.189 0.768 1.842 -1.075 -17.119 3.995 0.125 C6 #16 S1 #3 3.688 0.435 1.331 -0.896 9.026 4.478 0.127 C6 #16 N1 #6 3.470 0.135 0.555 -0.420 7.611 4.115 0.069 C6 #16 N4 #9 4.735 -0.044 0.011 -0.055 5.599 4.115 0.069 C6 #16 C3 #13 2.792 3.999 5.862 -1.864 1.972 4.193 0.068 C7 #17 P2 #2 3.333 0.096 0.757 -0.661 29.892 3.842 0.131 C7 #17 S1 #3 3.407 1.140 2.354 -1.214 -13.175 4.393 0.117 C7 #17 O1 #4 3.756 -0.068 0.071 -0.139 -6.250 3.771 0.068 C7 #17 O2 #5 3.315 0.034 0.367 -0.333 -18.650 3.795 0.069 C7 #17 N3 #8 4.006 -0.070 0.065 -0.135 -13.881 3.984 0.070 C7 #17 N4 #9 3.885 -0.068 0.096 -0.165 -9.193 3.984 0.070 C7 #17 C1 #11 4.042 -0.067 0.074 -0.140 1.808 4.075 0.067 C7 #17 C6 #16 3.766 -0.044 0.179 -0.222 -3.524 4.075 0.067 C8 #18 P2 #2 3.924 -0.128 0.100 -0.228 25.446 3.842 0.131 C8 #18 S1 #3 3.531 0.639 1.604 -0.965 -12.718 4.393 0.117 C8 #18 O1 #4 3.120 0.211 0.676 -0.465 -7.503 3.771 0.068 C8 #18 N1 #6 4.024 -0.069 0.061 -0.131 -8.879 3.984 0.070 C8 #18 N2 #7 4.198 -0.064 0.036 -0.099 -13.254 3.984 0.070 C8 #18 C1 #11 4.463 -0.053 0.020 -0.073 1.639 4.075 0.067 C9 #19 O2 #5 3.967 -0.064 0.039 -0.103 -11.719 3.795 0.069 C9 #19 N1 #6 4.588 -0.044 0.011 -0.055 -10.399 3.984 0.070 C9 #19 N2 #7 3.302 0.209 0.682 -0.473 -12.596 3.984 0.070 C9 #19 N3 #8 2.986 1.096 1.998 -0.902 -13.906 3.984 0.070 C9 #19 N4 #9 3.619 -0.029 0.232 -0.261 -13.144 3.984 0.070 C9 #19 C8 #18 4.326 -0.053 0.020 -0.073 5.533 3.938 0.068 C10 #20 O2 #5 2.985 0.543 1.198 -0.655 -15.510 3.795 0.069 C10 #20 N2 #7 3.912 -0.069 0.088 -0.157 -10.657 3.984 0.070 C10 #20 N3 #8 3.534 0.004 0.309 -0.305 -11.780 3.984 0.070 H1 #21 P1 #1 2.985 -0.055 0.146 -0.201 43.850 3.174 0.067 H1 #21 N4 #9 2.717 -0.016 0.013 -0.029 -23.238 2.657 0.017 H1 #21 N5 #10 2.633 -0.017 0.019 -0.036 -26.994 2.657 0.017 H1 #21 C7 #17 3.221 -0.033 0.041 -0.074 7.401 3.276 0.033 H1 #21 C9 #19 2.862 0.016 0.175 -0.159 11.084 3.276 0.033 H2 #22 O1 #4 2.541 0.426 0.829 -0.403 -5.100 3.325 0.035 H2 #22 C4 #14 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H2 #22 C5 #15 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025 H2 #22 C6 #16 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H3 #23 C1 #11 3.408 -0.005 0.093 -0.099 0.891 3.793 0.025 H3 #23 C5 #15 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H3 #23 C6 #16 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H3 #23 H2 #22 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 H4 #24 C1 #11 3.883 -0.024 0.018 -0.042 1.045 3.793 0.025 H4 #24 C2 #12 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H4 #24 C6 #16 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H4 #24 H3 #23 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 H5 #25 C1 #11 3.399 -0.004 0.096 -0.101 0.894 3.793 0.025 H5 #25 C2 #12 3.867 -0.024 0.019 -0.043 -1.908 3.793 0.025 H5 #25 C3 #13 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H5 #25 H4 #24 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H6 #26 P1 #1 2.932 0.094 0.443 -0.349 24.797 3.449 0.061 H6 #26 S1 #3 2.988 1.054 1.711 -0.657 -11.105 4.182 0.037 H6 #26 O1 #4 2.761 0.101 0.337 -0.236 -4.701 3.325 0.035 H6 #26 N1 #6 3.195 0.016 0.152 -0.136 -8.257 3.667 0.028 H6 #26 C2 #12 3.407 -0.005 0.093 -0.099 -1.621 3.793 0.025 H6 #26 C3 #13 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H6 #26 C4 #14 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H6 #26 C7 #17 3.178 0.005 0.131 -0.126 4.166 3.599 0.028 H6 #26 H5 #25 2.443 0.076 0.229 -0.153 2.248 2.970 0.022 H7 #27 P1 #1 2.909 -0.037 0.200 -0.237 44.974 3.174 0.067 H7 #27 O2 #5 2.536 -0.018 0.015 -0.033 -24.269 2.494 0.019 H7 #27 C8 #18 2.712 0.101 0.326 -0.225 8.763 3.276 0.033 H8 #28 P1 #1 3.052 0.007 0.276 -0.269 0.000 3.449 0.061 H8 #28 P2 #2 3.112 -0.018 0.218 -0.237 0.000 3.449 0.061 H8 #28 S1 #3 3.273 0.318 0.685 -0.367 0.000 4.182 0.037 H8 #28 O2 #5 2.655 0.261 0.583 -0.322 0.000 3.368 0.034 H8 #28 N2 #7 2.751 0.431 0.788 -0.357 0.000 3.667 0.028 H8 #28 N3 #8 3.784 -0.027 0.018 -0.045 0.000 3.667 0.028 H9 #29 P1 #1 3.668 -0.054 0.027 -0.081 0.000 3.449 0.061 H9 #29 P2 #2 3.664 -0.054 0.028 -0.081 0.000 3.449 0.061 H9 #29 S1 #3 4.503 -0.032 0.014 -0.046 0.000 4.182 0.037 H9 #29 O2 #5 3.605 -0.030 0.014 -0.044 0.000 3.368 0.034 H9 #29 N2 #7 2.562 1.001 1.562 -0.561 0.000 3.667 0.028 H10 #30 P1 #1 2.953 0.074 0.407 -0.333 0.000 3.449 0.061 H10 #30 S1 #3 3.263 0.334 0.708 -0.374 0.000 4.182 0.037 H10 #30 N2 #7 3.361 -0.015 0.082 -0.098 0.000 3.667 0.028 H10 #30 C1 #11 3.695 -0.024 0.034 -0.058 0.000 3.793 0.025 H10 #30 C5 #15 3.987 -0.023 0.013 -0.035 0.000 3.793 0.025 H10 #30 C6 #16 3.075 0.115 0.307 -0.192 0.000 3.793 0.025 H10 #30 H6 #26 2.346 0.158 0.357 -0.199 0.000 2.970 0.022 H11 #31 P1 #1 3.064 0.002 0.264 -0.262 0.000 3.449 0.061 H11 #31 S1 #3 3.219 0.408 0.816 -0.408 0.000 4.182 0.037 H11 #31 N3 #8 2.696 0.558 0.964 -0.406 0.000 3.667 0.028 H11 #31 H7 #27 2.586 -0.014 0.055 -0.070 0.000 2.792 0.021 H12 #32 P1 #1 3.656 -0.054 0.028 -0.083 0.000 3.449 0.061 H12 #32 S1 #3 4.575 -0.030 0.012 -0.042 0.000 4.182 0.037 H12 #32 N3 #8 2.623 0.772 1.255 -0.484 0.000 3.667 0.028 H12 #32 C9 #19 3.869 -0.024 0.011 -0.035 0.000 3.599 0.028 H13 #33 P1 #1 2.896 0.132 0.510 -0.377 0.000 3.449 0.061 H13 #33 S1 #3 3.759 -0.009 0.141 -0.150 0.000 4.182 0.037 H13 #33 O1 #4 2.705 0.154 0.424 -0.270 0.000 3.325 0.035 H13 #33 N3 #8 3.369 -0.016 0.080 -0.096 0.000 3.667 0.028 H13 #33 C1 #11 3.933 -0.023 0.015 -0.039 0.000 3.793 0.025 H14 #34 P2 #2 2.871 0.163 0.563 -0.399 0.000 3.449 0.061 H14 #34 N2 #7 2.943 0.156 0.387 -0.231 0.000 3.667 0.028 H14 #34 N3 #8 3.041 0.082 0.269 -0.187 0.000 3.667 0.028 H14 #34 N4 #9 3.199 0.015 0.150 -0.135 0.000 3.667 0.028 H14 #34 C10 #20 3.346 -0.020 0.070 -0.090 0.000 3.599 0.028 H14 #34 H1 #21 2.226 0.133 0.317 -0.184 0.000 2.792 0.021 H15 #35 P2 #2 3.612 -0.056 0.033 -0.090 0.000 3.449 0.061 H15 #35 C10 #20 2.619 0.639 1.078 -0.439 0.000 3.599 0.028 H16 #36 P2 #2 3.064 0.002 0.264 -0.262 0.000 3.449 0.061 H16 #36 N2 #7 3.955 -0.023 0.010 -0.034 0.000 3.667 0.028 H16 #36 N3 #8 2.811 0.321 0.632 -0.311 0.000 3.667 0.028 H16 #36 N4 #9 3.510 -0.026 0.048 -0.074 0.000 3.667 0.028 H16 #36 C8 #18 3.876 -0.024 0.011 -0.035 0.000 3.599 0.028 H16 #36 C10 #20 2.693 0.450 0.817 -0.367 0.000 3.599 0.028 H17 #37 P2 #2 2.821 0.239 0.687 -0.447 0.000 3.449 0.061 H17 #37 O2 #5 2.642 0.283 0.615 -0.333 0.000 3.368 0.034 H17 #37 C9 #19 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028 H18 #38 P2 #2 2.953 0.075 0.408 -0.333 0.000 3.449 0.061 H18 #38 O2 #5 3.201 -0.031 0.065 -0.096 0.000 3.368 0.034 H18 #38 N3 #8 3.372 -0.016 0.079 -0.096 0.000 3.667 0.028 H18 #38 C9 #19 2.741 0.355 0.682 -0.327 0.000 3.599 0.028 H18 #38 H15 #35 3.109 -0.020 0.012 -0.032 0.000 2.970 0.022 H18 #38 H16 #36 2.598 0.010 0.113 -0.103 0.000 2.970 0.022 H19 #39 P2 #2 3.587 -0.057 0.036 -0.094 0.000 3.449 0.061 H19 #39 C9 #19 2.580 0.761 1.244 -0.483 0.000 3.599 0.028 H19 #39 H15 #35 2.335 0.171 0.377 -0.206 0.000 2.970 0.022 H19 #39 H16 #36 2.961 -0.022 0.022 -0.044 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-(M-METHOXYBENZOYL-N',N',N'',N'')-DIETHYLENE-TRIAMIDO-PHOS 981051412 New Structure Name/Conformational Index: FATLIV RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO O1 #2 OP O2 #3 O=CN O3 #4 OC=C N1 #5 NC=O N2 #6 NR N3 #7 NR C1 #8 C=ON C2 #9 CB C3 #10 CB C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CB C8 #15 CR3R C9 #16 CR3R C10 #17 CR3R C11 #18 CR3R C12 #19 CR H1 #20 HNCO H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H13 #32 HC H14 #33 HC H15 #34 HC H16 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 32 O2 #3 7 O3 #4 6 N1 #5 10 N2 #6 8 N3 #7 8 C1 #8 3 C2 #9 37 C3 #10 37 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 37 C8 #15 22 C9 #16 22 C10 #17 22 C11 #18 22 C12 #19 1 H1 #20 28 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H13 #32 5 H14 #33 5 H15 #34 5 H16 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.000 H15 #34 0.000 H16 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.492 O1 #2 -0.700 O2 #3 -0.570 O3 #4 -0.363 N1 #5 -0.686 N2 #6 -0.584 N3 #7 -0.584 C1 #8 0.544 C2 #9 0.086 C3 #10 -0.150 C4 #11 -0.150 C5 #12 -0.150 C6 #13 0.083 C7 #14 -0.150 C8 #15 -0.042 C9 #16 -0.042 C10 #17 -0.042 C11 #18 -0.042 C12 #19 0.280 H1 #20 0.370 H2 #21 0.150 H3 #22 0.150 H4 #23 0.150 H5 #24 0.150 H6 #25 0.100 H7 #26 0.100 H8 #27 0.100 H9 #28 0.100 H10 #29 0.100 H11 #30 0.100 H12 #31 0.100 H13 #32 0.100 H14 #33 0.000 H15 #34 0.000 H16 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -56.35491 Bond Stretching 2.16613 Angle Bending 11.09336 Out-of-Plane Bending -0.20286 Stretch-Bend 0.40330 Bond Torsion Rotatable Bonds 4.06914 Ring Bonds 8.43588 Total Torsion 12.50502 Nonbonded vdW Repulsion 58.62652 vdW Attraction -33.55790 Net vdW 25.06862 Electrostatic -107.38847 RMS gradient = 3.25E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 32 0 1.504 1.510 -0.006 0.022 8.296 P1 #1 N1 #5 25 10 0 1.681 1.714 -0.033 0.313 3.820 P1 #1 N2 #6 25 8 0 1.653 1.660 -0.007 0.017 4.629 P1 #1 N3 #7 25 8 0 1.664 1.660 0.004 0.005 4.629 O2 #3 C1 #8 7 3 0 1.224 1.222 0.002 0.004 12.950 O3 #4 C6 #13 6 37 0 1.368 1.376 -0.008 0.029 5.614 O3 #4 C12 #19 6 1 0 1.423 1.418 0.005 0.009 5.047 N1 #5 C1 #8 10 3 0 1.363 1.369 -0.006 0.018 5.829 N1 #5 H1 #20 10 28 0 1.004 1.015 -0.011 0.060 6.663 N2 #6 C8 #15 8 22 0 1.459 1.457 0.002 0.001 4.223 N2 #6 C9 #16 8 22 0 1.460 1.457 0.003 0.003 4.223 N3 #7 C10 #17 8 22 0 1.460 1.457 0.003 0.002 4.223 N3 #7 C11 #18 8 22 0 1.460 1.457 0.003 0.003 4.223 C1 #8 C2 #9 3 37 1 1.490 1.457 0.033 0.320 4.488 C2 #9 C3 #10 37 37 0 1.401 1.374 0.027 0.275 5.573 C2 #9 C7 #14 37 37 0 1.404 1.374 0.030 0.336 5.573 C3 #10 C4 #11 37 37 0 1.394 1.374 0.020 0.158 5.573 C3 #10 H2 #21 37 5 0 1.086 1.084 0.002 0.002 5.306 C4 #11 C5 #12 37 37 0 1.395 1.374 0.021 0.177 5.573 C4 #11 H3 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #12 C6 #13 37 37 0 1.398 1.374 0.024 0.212 5.573 C5 #12 H4 #23 37 5 0 1.088 1.084 0.004 0.006 5.306 C6 #13 C7 #14 37 37 0 1.395 1.374 0.021 0.167 5.573 C7 #14 H5 #24 37 5 0 1.086 1.084 0.002 0.002 5.306 C8 #15 C9 #16 22 22 0 1.504 1.499 0.005 0.006 3.969 C8 #15 H6 #25 22 5 0 1.082 1.082 0.000 0.000 5.191 C8 #15 H7 #26 22 5 0 1.083 1.082 0.001 0.000 5.191 C9 #16 H8 #27 22 5 0 1.084 1.082 0.002 0.002 5.191 C9 #16 H9 #28 22 5 0 1.082 1.082 0.000 0.000 5.191 C10 #17 C11 #18 22 22 0 1.505 1.499 0.006 0.010 3.969 C10 #17 H10 #29 22 5 0 1.084 1.082 0.002 0.001 5.191 C10 #17 H11 #30 22 5 0 1.082 1.082 0.000 0.000 5.191 C11 #18 H12 #31 22 5 0 1.083 1.082 0.001 0.001 5.191 C11 #18 H13 #32 22 5 0 1.082 1.082 0.000 0.000 5.191 C12 #19 H14 #33 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #19 H15 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #19 H16 #35 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.1661 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 N1 32 25 10 0 112.834 110.640 2.194 0.132 1.273 O1 P1 #1 N2 32 25 8 0 116.969 114.325 2.644 0.183 1.217 O1 P1 #1 N3 32 25 8 0 113.729 114.325 -0.596 0.010 1.217 N1 P1 #1 N2 10 25 8 0 106.686 104.893 1.793 0.084 1.214 N1 P1 #1 N3 10 25 8 0 100.893 104.893 -4.000 0.438 1.214 N2 P1 #1 N3 8 25 8 0 104.136 105.341 -1.205 0.039 1.224 C6 O3 #4 C12 37 6 1 0 116.848 102.846 14.002 4.168 1.075 P1 N1 #5 C1 25 10 3 0 123.327 122.157 1.170 0.024 0.794 P1 N1 #5 H1 25 10 28 0 113.879 122.785 -8.906 0.826 0.447 C1 N1 #5 H1 3 10 28 0 121.023 120.277 0.746 0.007 0.575 P1 N2 #6 C8 25 8 22 0 118.643 115.361 3.282 0.207 0.896 P1 N2 #6 C9 25 8 22 0 118.336 115.361 2.975 0.170 0.896 C8 N2 #6 C9 22 8 22 3 61.999 57.087 4.912 0.107 0.209 P1 N3 #7 C10 25 8 22 0 118.521 115.361 3.160 0.192 0.896 P1 N3 #7 C11 25 8 22 0 118.185 115.361 2.824 0.154 0.896 C10 N3 #7 C11 22 8 22 3 62.058 57.087 4.971 0.109 0.209 O2 C1 #8 N1 7 3 10 0 124.639 127.152 -2.513 0.128 0.907 O2 C1 #8 C2 7 3 37 1 119.467 119.968 -0.501 0.004 0.734 N1 C1 #8 C2 10 3 37 1 115.864 112.495 3.369 0.267 1.101 C1 C2 #9 C3 3 37 37 1 121.890 114.475 7.415 0.912 0.798 C1 C2 #9 C7 3 37 37 1 118.115 114.475 3.640 0.226 0.798 C3 C2 #9 C7 37 37 37 0 119.986 119.977 0.009 0.000 0.669 C2 C3 #10 C4 37 37 37 0 119.779 119.977 -0.198 0.001 0.669 C2 C3 #10 H2 37 37 5 0 121.413 120.571 0.842 0.009 0.563 C4 C3 #10 H2 37 37 5 0 118.785 120.571 -1.786 0.040 0.563 C3 C4 #11 C5 37 37 37 0 119.891 119.977 -0.086 0.000 0.669 C3 C4 #11 H3 37 37 5 0 120.298 120.571 -0.273 0.001 0.563 C5 C4 #11 H3 37 37 5 0 119.808 120.571 -0.763 0.007 0.563 C4 C5 #12 C6 37 37 37 0 120.803 119.977 0.826 0.010 0.669 C4 C5 #12 H4 37 37 5 0 119.682 120.571 -0.889 0.010 0.563 C6 C5 #12 H4 37 37 5 0 119.512 120.571 -1.059 0.014 0.563 O3 C6 #13 C5 6 37 37 0 114.663 116.495 -1.832 0.072 0.968 O3 C6 #13 C7 6 37 37 0 126.024 116.495 9.529 1.799 0.968 C5 C6 #13 C7 37 37 37 0 119.314 119.977 -0.663 0.006 0.669 C2 C7 #14 C6 37 37 37 0 120.213 119.977 0.236 0.001 0.669 C2 C7 #14 H5 37 37 5 0 118.353 120.571 -2.218 0.062 0.563 C6 C7 #14 H5 37 37 5 0 121.433 120.571 0.862 0.009 0.563 N2 C8 #15 C9 8 22 22 3 59.036 61.507 -2.471 0.024 0.176 N2 C8 #15 H6 8 22 5 0 115.913 115.758 0.155 0.000 0.621 N2 C8 #15 H7 8 22 5 0 117.758 115.758 2.000 0.054 0.621 C9 C8 #15 H6 22 22 5 0 118.233 117.875 0.358 0.002 0.583 C9 C8 #15 H7 22 22 5 0 118.015 117.875 0.140 0.000 0.583 H6 C8 #15 H7 5 22 5 0 115.908 114.938 0.970 0.005 0.242 N2 C9 #16 C8 8 22 22 3 58.965 61.507 -2.542 0.025 0.176 N2 C9 #16 H8 8 22 5 0 117.618 115.758 1.860 0.046 0.621 N2 C9 #16 H9 8 22 5 0 115.794 115.758 0.036 0.000 0.621 C8 C9 #16 H8 22 22 5 0 118.345 117.875 0.470 0.003 0.583 C8 C9 #16 H9 22 22 5 0 118.715 117.875 0.840 0.009 0.583 H8 C9 #16 H9 5 22 5 0 115.554 114.938 0.616 0.002 0.242 N3 C10 #17 C11 8 22 22 3 58.981 61.507 -2.526 0.025 0.176 N3 C10 #17 H10 8 22 5 0 117.783 115.758 2.025 0.055 0.621 N3 C10 #17 H11 8 22 5 0 116.147 115.758 0.389 0.002 0.621 C11 C10 #17 H10 22 22 5 0 118.192 117.875 0.317 0.001 0.583 C11 C10 #17 H11 22 22 5 0 118.075 117.875 0.200 0.001 0.583 H10 C10 #17 H11 5 22 5 0 115.768 114.938 0.830 0.004 0.242 N3 C11 #18 C10 8 22 22 3 58.961 61.507 -2.546 0.025 0.176 N3 C11 #18 H12 8 22 5 0 117.708 115.758 1.950 0.051 0.621 N3 C11 #18 H13 8 22 5 0 115.830 115.758 0.072 0.000 0.621 C10 C11 #18 H12 22 22 5 0 118.185 117.875 0.310 0.001 0.583 C10 C11 #18 H13 22 22 5 0 118.420 117.875 0.545 0.004 0.583 H12 C11 #18 H13 5 22 5 0 115.780 114.938 0.842 0.004 0.242 O3 C12 #19 H14 6 1 5 0 107.763 108.577 -0.814 0.011 0.781 O3 C12 #19 H15 6 1 5 0 111.063 108.577 2.486 0.104 0.781 O3 C12 #19 H16 6 1 5 0 111.187 108.577 2.610 0.115 0.781 H14 C12 #19 H15 5 1 5 0 107.696 108.836 -1.140 0.015 0.516 H14 C12 #19 H16 5 1 5 0 107.702 108.836 -1.134 0.015 0.516 H15 C12 #19 H16 5 1 5 0 111.241 108.836 2.405 0.064 0.516 TOTAL ANGLE STRAIN ENERGY = 11.0934 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 N1 32 25 10 0 112.834 2.194 -0.006 -0.010 0.300 N1 P1 #1 O1 10 25 32 0 112.834 2.194 -0.033 -0.054 0.300 O1 P1 #1 N2 32 25 8 0 116.969 2.644 -0.006 -0.012 0.300 N2 P1 #1 O1 8 25 32 0 116.969 2.644 -0.007 -0.014 0.300 O1 P1 #1 N3 32 25 8 0 113.729 -0.596 -0.006 0.003 0.300 N3 P1 #1 O1 8 25 32 0 113.729 -0.596 0.004 -0.002 0.300 N1 P1 #1 N2 10 25 8 0 106.686 1.793 -0.033 -0.044 0.300 N2 P1 #1 N1 8 25 10 0 106.686 1.793 -0.007 -0.010 0.300 N1 P1 #1 N3 10 25 8 0 100.893 -4.000 -0.033 0.098 0.300 N3 P1 #1 N1 8 25 10 0 100.893 -4.000 0.004 -0.012 0.300 N2 P1 #1 N3 8 25 8 0 104.136 -1.205 -0.007 0.006 0.300 N3 P1 #1 N2 8 25 8 0 104.136 -1.205 0.004 -0.004 0.300 C6 O3 #4 C12 37 6 1 0 116.848 14.002 -0.008 -0.110 0.375 C12 O3 #4 C6 1 6 37 0 116.848 14.002 0.005 0.028 0.163 P1 N1 #5 C1 25 10 3 0 123.327 1.170 -0.033 -0.048 0.500 C1 N1 #5 P1 3 10 25 0 123.327 1.170 -0.006 -0.006 0.300 P1 N1 #5 H1 25 10 28 0 113.879 -8.906 -0.033 0.256 0.350 H1 N1 #5 P1 28 10 25 0 113.879 -8.906 -0.011 0.012 0.050 C1 N1 #5 H1 3 10 28 0 121.023 0.746 -0.006 -0.002 0.137 H1 N1 #5 C1 28 10 3 0 121.023 0.746 -0.011 -0.001 0.066 P1 N2 #6 C8 25 8 22 0 118.643 3.282 -0.007 -0.029 0.500 C8 N2 #6 P1 22 8 25 0 118.643 3.282 0.002 0.005 0.300 P1 N2 #6 C9 25 8 22 0 118.336 2.975 -0.007 -0.026 0.500 C9 N2 #6 P1 22 8 25 0 118.336 2.975 0.003 0.007 0.300 C8 N2 #6 C9 22 8 22 5 61.999 4.912 0.002 0.008 0.300 C9 N2 #6 C8 22 8 22 5 61.999 4.912 0.003 0.012 0.300 P1 N3 #7 C10 25 8 22 0 118.521 3.160 0.004 0.015 0.500 C10 N3 #7 P1 22 8 25 0 118.521 3.160 0.003 0.006 0.300 P1 N3 #7 C11 25 8 22 0 118.185 2.824 0.004 0.014 0.500 C11 N3 #7 P1 22 8 25 0 118.185 2.824 0.003 0.006 0.300 C10 N3 #7 C11 22 8 22 5 62.058 4.971 0.003 0.010 0.300 C11 N3 #7 C10 22 8 22 5 62.058 4.971 0.003 0.011 0.300 O2 C1 #8 N1 7 3 10 0 124.639 -2.513 0.002 -0.010 0.771 N1 C1 #8 O2 10 3 7 0 124.639 -2.513 -0.006 0.014 0.353 O2 C1 #8 C2 7 3 37 2 119.467 -0.501 0.002 -0.002 0.707 C2 C1 #8 O2 37 3 7 2 119.467 -0.501 0.033 0.000 0.007 N1 C1 #8 C2 10 3 37 2 115.864 3.369 -0.006 -0.016 0.300 C2 C1 #8 N1 37 3 10 2 115.864 3.369 0.033 0.083 0.300 C1 C2 #9 C3 3 37 37 1 121.890 7.415 0.033 0.108 0.179 C3 C2 #9 C1 37 37 3 1 121.890 7.415 0.027 0.109 0.217 C1 C2 #9 C7 3 37 37 1 118.115 3.640 0.033 0.053 0.179 C7 C2 #9 C1 37 37 3 1 118.115 3.640 0.030 0.059 0.217 C3 C2 #9 C7 37 37 37 0 119.986 0.009 0.027 0.000 -0.411 C7 C2 #9 C3 37 37 37 0 119.986 0.009 0.030 0.000 -0.411 C2 C3 #10 C4 37 37 37 0 119.779 -0.198 0.027 0.005 -0.411 C4 C3 #10 C2 37 37 37 0 119.779 -0.198 0.020 0.004 -0.411 C2 C3 #10 H2 37 37 5 0 121.413 0.842 0.027 0.014 0.250 H2 C3 #10 C2 5 37 37 0 121.413 0.842 0.002 0.001 0.279 C4 C3 #10 H2 37 37 5 0 118.785 -1.786 0.020 -0.023 0.250 H2 C3 #10 C4 5 37 37 0 118.785 -1.786 0.002 -0.003 0.279 C3 C4 #11 C5 37 37 37 0 119.891 -0.086 0.020 0.002 -0.411 C5 C4 #11 C3 37 37 37 0 119.891 -0.086 0.021 0.002 -0.411 C3 C4 #11 H3 37 37 5 0 120.298 -0.273 0.020 -0.003 0.250 H3 C4 #11 C3 5 37 37 0 120.298 -0.273 0.003 -0.001 0.279 C5 C4 #11 H3 37 37 5 0 119.808 -0.763 0.021 -0.010 0.250 H3 C4 #11 C5 5 37 37 0 119.808 -0.763 0.003 -0.002 0.279 C4 C5 #12 C6 37 37 37 0 120.803 0.826 0.021 -0.018 -0.411 C6 C5 #12 C4 37 37 37 0 120.803 0.826 0.024 -0.020 -0.411 C4 C5 #12 H4 37 37 5 0 119.682 -0.889 0.021 -0.012 0.250 H4 C5 #12 C4 5 37 37 0 119.682 -0.889 0.004 -0.002 0.279 C6 C5 #12 H4 37 37 5 0 119.512 -1.059 0.024 -0.016 0.250 H4 C5 #12 C6 5 37 37 0 119.512 -1.059 0.004 -0.003 0.279 O3 C6 #13 C5 6 37 37 0 114.663 -1.832 -0.008 0.032 0.830 C5 C6 #13 O3 37 37 6 0 114.663 -1.832 0.024 -0.037 0.339 O3 C6 #13 C7 6 37 37 0 126.024 9.529 -0.008 -0.166 0.830 C7 C6 #13 O3 37 37 6 0 126.024 9.529 0.021 0.169 0.339 C5 C6 #13 C7 37 37 37 0 119.314 -0.663 0.024 0.016 -0.411 C7 C6 #13 C5 37 37 37 0 119.314 -0.663 0.021 0.014 -0.411 C2 C7 #14 C6 37 37 37 0 120.213 0.236 0.030 -0.007 -0.411 C6 C7 #14 C2 37 37 37 0 120.213 0.236 0.021 -0.005 -0.411 C2 C7 #14 H5 37 37 5 0 118.353 -2.218 0.030 -0.042 0.250 H5 C7 #14 C2 5 37 37 0 118.353 -2.218 0.002 -0.003 0.279 C6 C7 #14 H5 37 37 5 0 121.433 0.862 0.021 0.011 0.250 H5 C7 #14 C6 5 37 37 0 121.433 0.862 0.002 0.001 0.279 N2 C8 #15 C9 8 22 22 5 59.036 -2.471 0.002 -0.004 0.300 C9 C8 #15 N2 22 22 8 5 59.036 -2.471 0.005 -0.009 0.300 N2 C8 #15 H6 8 22 5 0 115.913 0.155 0.002 0.000 0.300 H6 C8 #15 N2 5 22 8 0 115.913 0.155 0.000 0.000 0.100 N2 C8 #15 H7 8 22 5 0 117.758 2.000 0.002 0.003 0.300 H7 C8 #15 N2 5 22 8 0 117.758 2.000 0.001 0.001 0.100 C9 C8 #15 H6 22 22 5 0 118.233 0.358 0.005 0.000 0.108 H6 C8 #15 C9 5 22 22 0 118.233 0.358 0.000 0.000 0.181 C9 C8 #15 H7 22 22 5 0 118.015 0.140 0.005 0.000 0.108 H7 C8 #15 C9 5 22 22 0 118.015 0.140 0.001 0.000 0.181 H6 C8 #15 H7 5 22 5 0 115.908 0.970 0.000 0.000 0.254 H7 C8 #15 H6 5 22 5 0 115.908 0.970 0.001 0.001 0.254 N2 C9 #16 C8 8 22 22 5 58.965 -2.542 0.003 -0.006 0.300 C8 C9 #16 N2 22 22 8 5 58.965 -2.542 0.005 -0.009 0.300 N2 C9 #16 H8 8 22 5 0 117.618 1.860 0.003 0.005 0.300 H8 C9 #16 N2 5 22 8 0 117.618 1.860 0.002 0.001 0.100 N2 C9 #16 H9 8 22 5 0 115.794 0.036 0.003 0.000 0.300 H9 C9 #16 N2 5 22 8 0 115.794 0.036 0.000 0.000 0.100 C8 C9 #16 H8 22 22 5 0 118.345 0.470 0.005 0.001 0.108 H8 C9 #16 C8 5 22 22 0 118.345 0.470 0.002 0.000 0.181 C8 C9 #16 H9 22 22 5 0 118.715 0.840 0.005 0.001 0.108 H9 C9 #16 C8 5 22 22 0 118.715 0.840 0.000 0.000 0.181 H8 C9 #16 H9 5 22 5 0 115.554 0.616 0.002 0.001 0.254 H9 C9 #16 H8 5 22 5 0 115.554 0.616 0.000 0.000 0.254 N3 C10 #17 C11 8 22 22 5 58.981 -2.526 0.003 -0.005 0.300 C11 C10 #17 N3 22 22 8 5 58.981 -2.526 0.006 -0.011 0.300 N3 C10 #17 H10 8 22 5 0 117.783 2.025 0.003 0.004 0.300 H10 C10 #17 N3 5 22 8 0 117.783 2.025 0.002 0.001 0.100 N3 C10 #17 H11 8 22 5 0 116.147 0.389 0.003 0.001 0.300 H11 C10 #17 N3 5 22 8 0 116.147 0.389 0.000 0.000 0.100 C11 C10 #17 H10 22 22 5 0 118.192 0.317 0.006 0.001 0.108 H10 C10 #17 C11 5 22 22 0 118.192 0.317 0.002 0.000 0.181 C11 C10 #17 H11 22 22 5 0 118.075 0.200 0.006 0.000 0.108 H11 C10 #17 C11 5 22 22 0 118.075 0.200 0.000 0.000 0.181 H10 C10 #17 H11 5 22 5 0 115.768 0.830 0.002 0.001 0.254 H11 C10 #17 H10 5 22 5 0 115.768 0.830 0.000 0.000 0.254 N3 C11 #18 C10 8 22 22 5 58.961 -2.546 0.003 -0.006 0.300 C10 C11 #18 N3 22 22 8 5 58.961 -2.546 0.006 -0.011 0.300 N3 C11 #18 H12 8 22 5 0 117.708 1.950 0.003 0.004 0.300 H12 C11 #18 N3 5 22 8 0 117.708 1.950 0.001 0.001 0.100 N3 C11 #18 H13 8 22 5 0 115.830 0.072 0.003 0.000 0.300 H13 C11 #18 N3 5 22 8 0 115.830 0.072 0.000 0.000 0.100 C10 C11 #18 H12 22 22 5 0 118.185 0.310 0.006 0.000 0.108 H12 C11 #18 C10 5 22 22 0 118.185 0.310 0.001 0.000 0.181 C10 C11 #18 H13 22 22 5 0 118.420 0.545 0.006 0.001 0.108 H13 C11 #18 C10 5 22 22 0 118.420 0.545 0.000 0.000 0.181 H12 C11 #18 H13 5 22 5 0 115.780 0.842 0.001 0.001 0.254 H13 C11 #18 H12 5 22 5 0 115.780 0.842 0.000 0.000 0.254 O3 C12 #19 H14 6 1 5 0 107.763 -0.814 0.005 -0.004 0.436 H14 C12 #19 O3 5 1 6 0 107.763 -0.814 0.001 0.000 0.013 O3 C12 #19 H15 6 1 5 0 111.063 2.486 0.005 0.013 0.436 H15 C12 #19 O3 5 1 6 0 111.063 2.486 0.002 0.000 0.013 O3 C12 #19 H16 6 1 5 0 111.187 2.610 0.005 0.014 0.436 H16 C12 #19 O3 5 1 6 0 111.187 2.610 0.002 0.000 0.013 H14 C12 #19 H15 5 1 5 0 107.696 -1.140 0.001 0.000 0.115 H15 C12 #19 H14 5 1 5 0 107.696 -1.140 0.002 -0.001 0.115 H14 C12 #19 H16 5 1 5 0 107.702 -1.134 0.001 0.000 0.115 H16 C12 #19 H14 5 1 5 0 107.702 -1.134 0.002 -0.001 0.115 H15 C12 #19 H16 5 1 5 0 111.241 2.405 0.002 0.001 0.115 H16 C12 #19 H15 5 1 5 0 111.241 2.405 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4033 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C1 H1 #20 25 10 3 28 13.745 -0.083 -0.020 P1 N1 H1 C1 #8 25 10 28 3 -12.539 -0.069 -0.020 C1 N1 H1 P1 #1 3 10 28 25 13.395 -0.079 -0.020 P1 N2 C8 C9 #16 25 8 22 22 -56.708 0.000 0.000 P1 N2 C9 C8 #15 25 8 22 22 56.455 0.000 0.000 C8 N2 C9 P1 #1 22 8 22 25 -56.186 0.000 0.000 P1 N3 C10 C11 #18 25 8 22 22 -56.813 0.000 0.000 P1 N3 C11 C10 #17 25 8 22 22 56.538 0.000 0.000 C10 N3 C11 P1 #1 22 8 22 25 -56.342 0.000 0.000 O2 C1 N1 C2 #9 7 3 10 37 -1.812 0.008 0.116 O2 C1 C2 N1 #5 7 3 37 10 1.713 0.007 0.116 N1 C1 C2 O2 #3 10 3 37 7 -1.657 0.007 0.116 C1 C2 C3 C7 #14 3 37 37 37 1.008 0.001 0.027 C1 C2 C7 C3 #10 3 37 37 37 -0.971 0.001 0.027 C3 C2 C7 C1 #8 37 37 37 3 0.988 0.001 0.027 C2 C3 C4 H2 #21 37 37 37 5 -1.516 0.001 0.015 C2 C3 H2 C4 #11 37 37 5 37 1.542 0.001 0.015 C4 C3 H2 C2 #9 37 37 5 37 -1.501 0.001 0.015 C3 C4 C5 H3 #22 37 37 37 5 -0.562 0.000 0.015 C3 C4 H3 C5 #12 37 37 5 37 0.565 0.000 0.015 C5 C4 H3 C3 #10 37 37 5 37 -0.562 0.000 0.015 C4 C5 C6 H4 #23 37 37 37 5 -0.627 0.000 0.015 C4 C5 H4 C6 #13 37 37 5 37 0.620 0.000 0.015 C6 C5 H4 C4 #11 37 37 5 37 -0.619 0.000 0.015 O3 C6 C5 C7 #14 6 37 37 37 0.097 0.000 0.048 O3 C6 C7 C5 #12 6 37 37 37 -0.109 0.000 0.048 C5 C6 C7 O3 #4 37 37 37 6 0.101 0.000 0.048 C2 C7 C6 H5 #24 37 37 37 5 -0.201 0.000 0.015 C2 C7 H5 C6 #13 37 37 5 37 0.198 0.000 0.015 C6 C7 H5 C2 #9 37 37 5 37 -0.204 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2029 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 N1 #5 C1 #8 O2 25 10 3 7 0 1.932 0.007 0.000 6.000 0.000 P1 N1 #5 C1 #8 C2 25 10 3 37 2 -176.054 0.028 0.000 6.000 0.000 P1 N2 #6 C8 #15 C9 25 8 22 22 0 108.790 0.272 0.000 0.000 0.297 P1 N2 #6 C8 #15 H6 25 8 22 5 0 -142.437 0.206 0.000 0.000 0.297 P1 N2 #6 C8 #15 H7 25 8 22 5 0 1.140 0.297 0.000 0.000 0.297 P1 N2 #6 C9 #16 C8 25 8 22 22 0 -109.274 0.274 0.000 0.000 0.297 P1 N2 #6 C9 #16 H8 25 8 22 5 0 -1.181 0.297 0.000 0.000 0.297 P1 N2 #6 C9 #16 H9 25 8 22 5 0 141.337 0.214 0.000 0.000 0.297 P1 N3 #7 C10 #17 C11 25 8 22 22 0 108.679 0.272 0.000 0.000 0.297 P1 N3 #7 C10 #17 H10 25 8 22 5 0 0.844 0.297 0.000 0.000 0.297 P1 N3 #7 C10 #17 H11 25 8 22 5 0 -142.865 0.203 0.000 0.000 0.297 P1 N3 #7 C11 #18 C10 25 8 22 22 0 -109.206 0.274 0.000 0.000 0.297 P1 N3 #7 C11 #18 H12 25 8 22 5 0 -1.352 0.297 0.000 0.000 0.297 P1 N3 #7 C11 #18 H13 25 8 22 5 0 141.779 0.210 0.000 0.000 0.297 O1 P1 #1 N1 #5 C1 32 25 10 3 0 -60.132 0.000 0.000 0.000 0.000 O1 P1 #1 N1 #5 H1 32 25 10 28 0 134.928 0.000 0.000 0.000 0.000 O1 P1 #1 N2 #6 C8 32 25 8 22 0 -34.422 0.122 0.000 0.000 0.316 O1 P1 #1 N2 #6 C9 32 25 8 22 0 37.324 0.099 0.000 0.000 0.316 O1 P1 #1 N3 #7 C10 32 25 8 22 0 -31.448 0.146 0.000 0.000 0.316 O1 P1 #1 N3 #7 C11 32 25 8 22 0 40.261 0.077 0.000 0.000 0.316 O2 C1 #8 N1 #5 H1 7 3 10 28 0 165.835 0.260 1.435 4.975 -0.454 O2 C1 #8 C2 #9 C3 7 3 37 37 1 152.159 0.492 0.000 2.256 0.000 O2 C1 #8 C2 #9 C7 7 3 37 37 1 -26.698 0.455 0.000 2.256 0.000 O3 C6 #13 C5 #12 C4 6 37 37 37 0 179.477 0.001 0.000 7.000 0.000 O3 C6 #13 C5 #12 H4 6 37 37 5 0 0.198 0.000 0.000 7.000 0.000 O3 C6 #13 C7 #14 C2 6 37 37 37 0 179.622 0.000 0.000 7.000 0.000 O3 C6 #13 C7 #14 H5 6 37 37 5 0 -0.142 0.000 0.000 7.000 0.000 N1 P1 #1 N2 #6 C8 10 25 8 22 0 -161.800 0.066 0.000 0.000 0.316 N1 P1 #1 N2 #6 C9 10 25 8 22 0 -90.054 0.158 0.000 0.000 0.316 N1 P1 #1 N3 #7 C10 10 25 8 22 0 89.635 0.155 0.000 0.000 0.316 N1 P1 #1 N3 #7 C11 10 25 8 22 0 161.344 0.070 0.000 0.000 0.316 N1 C1 #8 C2 #9 C3 10 3 37 37 1 -29.745 0.615 0.000 2.500 0.000 N1 C1 #8 C2 #9 C7 10 3 37 37 1 151.398 0.573 0.000 2.500 0.000 N2 P1 #1 N1 #5 C1 8 25 10 3 0 69.652 0.000 0.000 0.000 0.000 N2 P1 #1 N1 #5 H1 8 25 10 28 0 -95.287 0.000 0.000 0.000 0.000 N2 P1 #1 N3 #7 C10 8 25 8 22 0 -159.878 0.080 0.000 0.000 0.316 N2 P1 #1 N3 #7 C11 8 25 8 22 0 -88.169 0.143 0.000 0.000 0.316 N2 C8 #15 C9 #16 H8 8 22 22 5 0 -106.866 0.209 0.000 0.000 0.236 N2 C8 #15 C9 #16 H9 8 22 22 5 0 104.443 0.199 0.000 0.000 0.236 N2 C9 #16 C8 #15 H6 8 22 22 5 0 -104.849 0.201 0.000 0.000 0.236 N2 C9 #16 C8 #15 H7 8 22 22 5 0 107.218 0.211 0.000 0.000 0.236 N3 P1 #1 N1 #5 C1 8 25 10 3 0 178.154 0.000 0.000 0.000 0.000 N3 P1 #1 N1 #5 H1 8 25 10 28 0 13.214 0.000 0.000 0.000 0.000 N3 P1 #1 N2 #6 C8 8 25 8 22 0 92.003 0.175 0.000 0.000 0.316 N3 P1 #1 N2 #6 C9 8 25 8 22 0 163.749 0.054 0.000 0.000 0.316 N3 C10 #17 C11 #18 H12 8 22 22 5 0 -107.050 0.210 0.000 0.000 0.236 N3 C10 #17 C11 #18 H13 8 22 22 5 0 104.628 0.200 0.000 0.000 0.236 N3 C11 #18 C10 #17 H10 8 22 22 5 0 107.145 0.210 0.000 0.000 0.236 N3 C11 #18 C10 #17 H11 8 22 22 5 0 -105.191 0.202 0.000 0.000 0.236 C1 C2 #9 C3 #10 C4 3 37 37 37 0 179.852 0.000 0.000 7.000 0.000 C1 C2 #9 C3 #10 H2 3 37 37 5 0 -1.924 0.008 0.000 7.000 0.000 C1 C2 #9 C7 #14 C6 3 37 37 37 0 -179.895 0.000 0.000 7.000 0.000 C1 C2 #9 C7 #14 H5 3 37 37 5 0 -0.124 0.000 0.000 7.000 0.000 C2 C1 #8 N1 #5 H1 37 3 10 28 2 -12.150 0.266 0.000 6.000 0.000 C2 C3 #10 C4 #11 C5 37 37 37 37 0 0.432 0.000 0.000 7.000 0.000 C2 C3 #10 C4 #11 H3 37 37 37 5 0 179.781 0.000 0.000 7.000 0.000 C2 C7 #14 C6 #13 C5 37 37 37 37 0 -0.254 0.000 0.000 7.000 0.000 C3 C2 #9 C7 #14 C6 37 37 37 37 0 1.225 0.003 0.000 7.000 0.000 C3 C2 #9 C7 #14 H5 37 37 37 5 0 -179.003 0.002 0.000 7.000 0.000 C3 C4 #11 C5 #12 C6 37 37 37 37 0 0.546 0.001 0.000 7.000 0.000 C3 C4 #11 C5 #12 H4 37 37 37 5 0 179.824 0.000 0.000 7.000 0.000 C4 C3 #10 C2 #9 C7 37 37 37 37 0 -1.312 0.004 0.000 7.000 0.000 C4 C5 #12 C6 #13 C7 37 37 37 37 0 -0.634 0.001 0.000 7.000 0.000 C5 C4 #11 C3 #10 H2 37 37 37 5 0 -177.838 0.010 0.000 7.000 0.000 C5 C6 #13 O3 #4 C12 37 37 6 1 0 -176.912 0.013 0.000 4.382 0.000 C5 C6 #13 C7 #14 H5 37 37 37 5 0 179.982 0.000 0.000 7.000 0.000 C6 O3 #4 C12 #19 H14 37 6 1 5 0 178.279 0.000 0.000 0.000 0.106 C6 O3 #4 C12 #19 H15 37 6 1 5 0 -63.984 0.001 0.000 0.000 0.106 C6 O3 #4 C12 #19 H16 37 6 1 5 0 60.464 0.000 0.000 0.000 0.106 C6 C5 #12 C4 #11 H3 37 37 37 5 0 -178.806 0.003 0.000 7.000 0.000 C7 C2 #9 C3 #10 H2 37 37 37 5 0 176.912 0.020 0.000 7.000 0.000 C7 C6 #13 O3 #4 C12 37 37 6 1 0 3.207 0.014 0.000 4.382 0.000 C7 C6 #13 C5 #12 H4 37 37 37 5 0 -179.913 0.000 0.000 7.000 0.000 C8 N2 #6 C9 #16 H8 22 8 22 5 0 108.093 0.269 0.000 0.000 0.297 C8 N2 #6 C9 #16 H9 22 8 22 5 0 -109.389 0.275 0.000 0.000 0.297 C9 N2 #6 C8 #15 H6 22 8 22 5 0 108.773 0.272 0.000 0.000 0.297 C9 N2 #6 C8 #15 H7 22 8 22 5 0 -107.650 0.267 0.000 0.000 0.297 C10 N3 #7 C11 #18 H12 22 8 22 5 0 107.855 0.268 0.000 0.000 0.297 C10 N3 #7 C11 #18 H13 22 8 22 5 0 -109.015 0.273 0.000 0.000 0.297 C11 N3 #7 C10 #17 H10 22 8 22 5 0 -107.835 0.268 0.000 0.000 0.297 C11 N3 #7 C10 #17 H11 22 8 22 5 0 108.456 0.271 0.000 0.000 0.297 H2 C3 #10 C4 #11 H3 5 37 37 5 0 1.511 0.005 0.000 7.000 0.000 H3 C4 #11 C5 #12 H4 5 37 37 5 0 0.472 0.000 0.000 7.000 0.000 H6 C8 #15 C9 #16 H8 5 22 22 5 0 148.285 0.129 0.000 0.000 0.236 H6 C8 #15 C9 #16 H9 5 22 22 5 0 -0.407 0.236 0.000 0.000 0.236 H7 C8 #15 C9 #16 H8 5 22 22 5 0 0.352 0.236 0.000 0.000 0.236 H7 C8 #15 C9 #16 H9 5 22 22 5 0 -148.339 0.128 0.000 0.000 0.236 H10 C10 #17 C11 #18 H12 5 22 22 5 0 0.096 0.236 0.000 0.000 0.236 H10 C10 #17 C11 #18 H13 5 22 22 5 0 -148.227 0.129 0.000 0.000 0.236 H11 C10 #17 C11 #18 H12 5 22 22 5 0 147.759 0.132 0.000 0.000 0.236 H11 C10 #17 C11 #18 H13 5 22 22 5 0 -0.564 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 12.5050 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -78.251 25.069 58.627 -33.558 -107.388 4.069 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 P1 #1 3.009 0.391 1.306 -0.915 -69.237 3.623 0.137 O2 #3 O1 #2 3.224 -0.028 0.260 -0.289 40.466 3.559 0.076 N2 #6 O2 #3 3.355 0.015 0.320 -0.305 32.462 3.805 0.067 C1 #8 O1 #2 3.275 0.082 0.456 -0.373 -28.511 3.823 0.068 C1 #8 N2 #6 3.314 0.217 0.697 -0.479 -23.505 4.006 0.070 C1 #8 N3 #7 3.901 -0.068 0.098 -0.166 -20.017 4.006 0.070 C2 #9 P1 #1 4.018 -0.124 0.116 -0.240 7.872 3.995 0.125 C2 #9 O3 #4 3.718 -0.053 0.129 -0.182 -2.066 3.936 0.063 C2 #9 N2 #6 4.612 -0.050 0.016 -0.066 -3.585 4.115 0.069 C3 #10 P1 #1 4.559 -0.082 0.022 -0.105 -16.122 3.995 0.125 C3 #10 O2 #3 3.579 -0.031 0.188 -0.219 5.867 3.916 0.061 C3 #10 O3 #4 4.169 -0.056 0.030 -0.086 4.280 3.936 0.063 C3 #10 N1 #5 2.891 1.957 3.164 -1.208 8.713 4.055 0.068 C4 #11 O3 #4 3.627 -0.039 0.174 -0.213 3.683 3.936 0.063 C4 #11 N1 #5 4.261 -0.062 0.036 -0.098 7.926 4.055 0.068 C4 #11 C1 #8 3.797 -0.046 0.173 -0.219 -5.280 4.095 0.067 C5 #12 C1 #8 4.274 -0.063 0.038 -0.101 -6.264 4.095 0.067 C5 #12 C2 #9 2.785 4.090 5.982 -1.892 -1.136 4.193 0.068 C6 #13 O2 #3 4.188 -0.053 0.025 -0.078 -3.684 3.916 0.061 C6 #13 C1 #8 3.772 -0.041 0.188 -0.229 2.923 4.095 0.067 C6 #13 C3 #10 2.806 3.809 5.615 -1.806 -1.079 4.193 0.068 C7 #14 O2 #3 2.809 1.637 2.679 -1.042 7.448 3.916 0.061 C7 #14 N1 #5 3.639 -0.013 0.262 -0.275 6.948 4.055 0.068 C7 #14 C4 #11 2.795 3.956 5.806 -1.851 1.970 4.193 0.068 C8 #15 O1 #2 3.132 0.260 0.758 -0.498 2.301 3.823 0.068 C8 #15 O2 #3 4.345 -0.042 0.010 -0.052 1.809 3.776 0.066 C8 #15 N1 #5 4.024 -0.068 0.053 -0.121 1.761 3.938 0.070 C8 #15 N3 #7 3.464 0.059 0.419 -0.360 1.738 4.006 0.070 C8 #15 C1 #8 4.578 -0.043 0.011 -0.054 -1.639 3.984 0.068 C9 #16 O1 #2 3.143 0.242 0.730 -0.488 2.293 3.823 0.068 C9 #16 O2 #3 3.155 0.163 0.586 -0.423 2.481 3.776 0.066 C9 #16 N1 #5 3.500 0.001 0.301 -0.300 2.021 3.938 0.070 C9 #16 N3 #7 3.977 -0.070 0.077 -0.147 1.517 4.006 0.070 C9 #16 C1 #8 3.621 -0.029 0.224 -0.253 -2.066 3.984 0.068 C10 #17 O1 #2 3.054 0.416 1.003 -0.587 2.359 3.823 0.068 C10 #17 N1 #5 3.394 0.068 0.434 -0.367 2.084 3.938 0.070 C10 #17 N2 #6 3.964 -0.070 0.080 -0.150 1.521 4.006 0.070 C11 #18 O1 #2 3.099 0.321 0.855 -0.534 2.326 3.823 0.068 C11 #18 N1 #5 3.942 -0.070 0.069 -0.138 1.797 3.938 0.070 C11 #18 N2 #6 3.420 0.096 0.487 -0.392 1.760 4.006 0.070 C11 #18 C8 #15 3.715 -0.050 0.164 -0.214 0.156 3.984 0.068 C12 #19 C2 #9 4.237 -0.063 0.040 -0.103 1.869 4.075 0.067 C12 #19 C5 #12 3.629 -0.002 0.281 -0.283 -2.843 4.075 0.067 C12 #19 C7 #14 2.835 2.515 3.899 -1.385 -3.626 4.075 0.067 H1 #20 N3 #7 2.522 -0.015 0.032 -0.047 -20.917 2.657 0.017 H1 #20 C2 #9 2.585 0.412 0.784 -0.372 3.015 3.403 0.031 H1 #20 C3 #10 2.628 0.327 0.661 -0.335 -6.883 3.403 0.031 H1 #20 C10 #17 3.262 -0.033 0.038 -0.070 -1.558 3.299 0.033 H2 #21 N1 #5 2.658 0.496 0.891 -0.396 -12.617 3.563 0.030 H2 #21 C1 #8 2.775 0.335 0.649 -0.315 7.192 3.633 0.027 H2 #21 C5 #12 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H2 #21 C6 #13 3.891 -0.024 0.018 -0.042 1.043 3.793 0.025 H2 #21 C7 #14 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H2 #21 H1 #20 2.222 0.137 0.324 -0.186 8.113 2.792 0.021 H3 #22 C2 #9 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025 H3 #22 C6 #13 3.410 -0.006 0.093 -0.098 0.891 3.793 0.025 H3 #22 C7 #14 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H3 #22 H2 #21 2.466 0.062 0.207 -0.145 2.227 2.970 0.022 H4 #23 O3 #4 2.522 0.473 0.897 -0.423 -5.266 3.325 0.035 H4 #23 C2 #9 3.873 -0.024 0.019 -0.043 1.094 3.793 0.025 H4 #23 C3 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H4 #23 C7 #14 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H4 #23 H3 #22 2.475 0.057 0.198 -0.141 2.220 2.970 0.022 H5 #24 O2 #3 2.507 0.435 0.847 -0.412 -11.102 3.280 0.036 H5 #24 O3 #4 2.771 0.093 0.323 -0.231 -4.800 3.325 0.035 H5 #24 C1 #8 2.646 0.619 1.045 -0.427 7.536 3.633 0.027 H5 #24 C3 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H5 #24 C4 #11 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H5 #24 C5 #12 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H5 #24 C12 #19 2.565 0.814 1.315 -0.501 5.334 3.599 0.028 H6 #25 P1 #1 3.565 -0.058 0.040 -0.098 10.277 3.449 0.061 H7 #26 P1 #1 2.800 0.277 0.746 -0.470 13.038 3.449 0.061 H7 #26 O1 #2 2.763 0.128 0.377 -0.249 -8.263 3.368 0.034 H7 #26 N3 #7 3.513 -0.026 0.048 -0.073 -5.442 3.667 0.028 H7 #26 C11 #18 3.426 -0.023 0.058 -0.081 -0.401 3.633 0.027 H8 #27 P1 #1 2.792 0.292 0.771 -0.478 13.075 3.449 0.061 H8 #27 O1 #2 2.782 0.111 0.349 -0.239 -8.208 3.368 0.034 H8 #27 O2 #3 2.650 0.181 0.470 -0.289 -7.011 3.280 0.036 H8 #27 N1 #5 3.517 -0.030 0.035 -0.065 -6.386 3.563 0.030 H8 #27 C1 #8 3.398 -0.021 0.064 -0.085 5.237 3.633 0.027 H8 #27 H6 #25 3.125 -0.020 0.011 -0.031 0.784 2.970 0.022 H8 #27 H7 #26 2.527 0.033 0.156 -0.123 0.966 2.970 0.022 H9 #28 P1 #1 3.557 -0.058 0.041 -0.099 10.301 3.449 0.061 H9 #28 O2 #3 3.517 -0.031 0.015 -0.046 -5.307 3.280 0.036 H9 #28 H6 #25 2.535 0.030 0.150 -0.121 0.963 2.970 0.022 H9 #28 H7 #26 3.126 -0.020 0.011 -0.031 0.784 2.970 0.022 H10 #29 P1 #1 2.805 0.267 0.731 -0.464 13.015 3.449 0.061 H10 #29 O1 #2 2.666 0.244 0.558 -0.314 -8.559 3.368 0.034 H10 #29 N1 #5 3.437 -0.028 0.047 -0.075 -6.533 3.563 0.030 H11 #30 P1 #1 3.578 -0.058 0.038 -0.095 10.241 3.449 0.061 H12 #31 P1 #1 2.796 0.283 0.757 -0.474 13.054 3.449 0.061 H12 #31 O1 #2 2.750 0.140 0.397 -0.257 -8.301 3.368 0.034 H12 #31 N2 #6 3.436 -0.022 0.063 -0.085 -5.562 3.667 0.028 H12 #31 C8 #15 3.369 -0.019 0.071 -0.090 -0.408 3.633 0.027 H12 #31 H7 #26 2.792 -0.018 0.047 -0.065 1.169 2.970 0.022 H12 #31 H10 #29 2.529 0.032 0.155 -0.123 0.966 2.970 0.022 H12 #31 H11 #30 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022 H13 #32 P1 #1 3.567 -0.058 0.039 -0.097 10.271 3.449 0.061 H13 #32 H10 #29 3.126 -0.020 0.011 -0.031 0.784 2.970 0.022 H13 #32 H11 #30 2.529 0.032 0.154 -0.123 0.966 2.970 0.022 H14 #33 C6 #13 3.279 0.021 0.147 -0.127 0.000 3.793 0.025 H14 #33 C7 #14 3.912 -0.024 0.017 -0.040 0.000 3.793 0.025 H15 #34 C5 #12 4.019 -0.022 0.012 -0.034 0.000 3.793 0.025 H15 #34 C6 #13 2.714 0.682 1.110 -0.428 0.000 3.793 0.025 H15 #34 C7 #14 2.832 0.406 0.731 -0.326 0.000 3.793 0.025 H15 #34 H5 #24 2.354 0.150 0.345 -0.195 0.000 2.970 0.022 H16 #35 C5 #12 3.974 -0.023 0.013 -0.036 0.000 3.793 0.025 H16 #35 C6 #13 2.690 0.751 1.203 -0.452 0.000 3.793 0.025 H16 #35 C7 #14 2.826 0.418 0.749 -0.331 0.000 3.793 0.025 H16 #35 H5 #24 2.384 0.121 0.300 -0.180 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ALLOPURINOL HYDROCHLORIDE (ANTI-HYPERURICEMIA DRUG) PYRAZOL 981051412 New Structure Name/Conformational Index: FAXFUF10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O6 #1 O=CN N1 #2 NCN+ N3 #3 NCN+ N8 #4 NPYL N9 #5 N5A C2 #6 CNN+ C4 #7 C5B C5 #8 C5B C6 #9 C=ON C7 #10 C5A H1 #11 HNN+ H2 #12 HC H3 #13 HNN+ H7 #14 HC H8 #15 HPYL OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O6 #1 7 N1 #2 55 N3 #3 55 N8 #4 39 N9 #5 65 C2 #6 57 C4 #7 64 C5 #8 64 C6 #9 3 C7 #10 63 H1 #11 36 H2 #12 5 H3 #13 36 H7 #14 5 H8 #15 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O6 #1 0.000 N1 #2 0.500 N3 #3 0.500 N8 #4 0.000 N9 #5 0.000 C2 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H7 #14 0.000 H8 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O6 #1 -0.570 N1 #2 -0.685 N3 #3 -0.599 N8 #4 0.300 N9 #5 -0.707 C2 #6 0.559 C4 #7 0.584 C5 #8 -0.086 C6 #9 1.037 C7 #10 -0.302 H1 #11 0.450 H2 #12 0.150 H3 #13 0.450 H7 #14 0.150 H8 #15 0.270 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -104.90435 Bond Stretching 0.62950 Angle Bending 5.77708 Out-of-Plane Bending 0.00000 Stretch-Bend 0.18657 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -2.14800 Total Torsion -2.14800 Nonbonded vdW Repulsion 16.72998 vdW Attraction -9.06196 Net vdW 7.66802 Electrostatic -117.01751 RMS gradient = 3.95E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O6 #1 C6 #9 7 3 0 1.215 1.222 -0.007 0.046 12.950 N1 #2 C2 #6 55 57 0 1.323 1.319 0.004 0.008 7.227 N1 #2 C6 #9 55 3 0 1.428 1.422 0.006 0.015 4.886 N1 #2 H1 #11 55 36 0 1.014 1.014 0.000 0.000 6.744 N3 #3 C2 #6 55 57 0 1.318 1.319 -0.001 0.001 7.227 N3 #3 C4 #7 55 64 0 1.378 1.393 -0.015 0.089 5.529 N3 #3 H3 #13 55 36 0 1.014 1.014 0.000 0.000 6.744 N8 #4 N9 #5 39 65 0 1.354 1.339 0.015 0.083 5.513 N8 #4 C7 #10 39 63 0 1.373 1.364 0.009 0.037 6.301 N8 #4 H8 #15 39 23 0 1.019 1.012 0.007 0.027 7.112 N9 #5 C4 #7 65 64 0 1.323 1.335 -0.012 0.083 8.258 C2 #6 H2 #12 57 5 0 1.083 1.076 0.007 0.019 5.633 C4 #7 C5 #8 64 64 0 1.393 1.418 -0.025 0.205 4.313 C5 #8 C6 #9 64 3 1 1.425 1.431 -0.006 0.013 5.288 C5 #8 C7 #10 64 63 0 1.376 1.377 -0.001 0.000 7.118 C7 #10 H7 #14 63 5 0 1.083 1.080 0.003 0.004 5.531 TOTAL BOND STRAIN ENERGY = 0.6295 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #2 C6 57 55 3 0 124.849 123.573 1.276 0.034 0.953 C2 N1 #2 H1 57 55 36 0 119.411 119.499 -0.088 0.000 0.663 C6 N1 #2 H1 3 55 36 0 115.741 124.000 -8.259 0.897 0.567 C2 N3 #3 C4 57 55 64 0 117.836 119.465 -1.629 0.060 1.026 C2 N3 #3 H3 57 55 36 0 124.643 119.499 5.144 0.371 0.663 C4 N3 #3 H3 64 55 36 0 117.521 118.000 -0.479 0.003 0.632 N9 N8 #4 C7 65 39 63 0 112.935 112.087 0.848 0.020 1.284 N9 N8 #4 H8 65 39 23 0 118.765 118.352 0.413 0.003 0.752 C7 N8 #4 H8 63 39 23 0 128.300 127.770 0.530 0.003 0.551 N8 N9 #5 C4 39 65 64 0 103.299 101.550 1.749 0.115 1.738 N1 C2 #6 N3 55 57 55 0 123.157 126.476 -3.319 0.211 0.855 N1 C2 #6 H2 55 57 5 0 118.542 116.747 1.795 0.047 0.674 N3 C2 #6 H2 55 57 5 0 118.301 116.747 1.554 0.035 0.674 N3 C4 #7 N9 55 64 65 0 125.751 125.220 0.531 0.006 1.002 N3 C4 #7 C5 55 64 64 0 120.802 124.405 -3.603 0.265 0.907 N9 C4 #7 C5 65 64 64 0 113.447 113.570 -0.123 0.000 0.916 C4 C5 #8 C6 64 64 3 1 122.322 128.286 -5.964 0.629 0.774 C4 C5 #8 C7 64 64 63 0 104.757 108.239 -3.482 0.236 0.866 C6 C5 #8 C7 3 64 63 1 132.920 124.890 8.030 1.105 0.828 O6 C6 #9 N1 7 3 55 0 119.643 120.056 -0.413 0.005 1.258 O6 C6 #9 C5 7 3 64 1 129.323 124.133 5.190 0.610 1.071 N1 C6 #9 C5 55 3 64 1 111.034 104.747 6.287 1.050 1.267 N8 C7 #10 C5 39 63 64 0 105.562 107.255 -1.693 0.052 0.813 N8 C7 #10 H7 39 63 5 0 121.465 121.127 0.338 0.002 0.617 C5 C7 #10 H7 64 63 5 0 132.973 131.721 1.252 0.020 0.577 TOTAL ANGLE STRAIN ENERGY = 5.7771 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #2 C6 57 55 3 0 124.849 1.276 0.004 0.004 0.300 C6 N1 #2 C2 3 55 57 0 124.849 1.276 0.006 0.006 0.300 C2 N1 #2 H1 57 55 36 0 119.411 -0.088 0.004 0.000 0.080 H1 N1 #2 C2 36 55 57 0 119.411 -0.088 0.000 0.000 0.093 C6 N1 #2 H1 3 55 36 0 115.741 -8.259 0.006 -0.040 0.300 H1 N1 #2 C6 36 55 3 0 115.741 -8.259 0.000 0.000 0.100 C2 N3 #3 C4 57 55 64 0 117.836 -1.629 -0.001 0.002 0.300 C4 N3 #3 C2 64 55 57 0 117.836 -1.629 -0.015 0.018 0.300 C2 N3 #3 H3 57 55 36 0 124.643 5.144 -0.001 -0.001 0.080 H3 N3 #3 C2 36 55 57 0 124.643 5.144 0.000 0.000 0.093 C4 N3 #3 H3 64 55 36 0 117.521 -0.479 -0.015 0.005 0.300 H3 N3 #3 C4 36 55 64 0 117.521 -0.479 0.000 0.000 0.100 N9 N8 #4 C7 65 39 63 0 112.935 0.848 0.015 0.016 0.506 C7 N8 #4 N9 63 39 65 0 112.935 0.848 0.009 0.014 0.741 N9 N8 #4 H8 65 39 23 0 118.765 0.413 0.015 0.004 0.281 H8 N8 #4 N9 23 39 65 0 118.765 0.413 0.007 -0.001 -0.122 C7 N8 #4 H8 63 39 23 0 128.300 0.530 0.009 0.005 0.422 H8 N8 #4 C7 23 39 63 0 128.300 0.530 0.007 -0.001 -0.131 N8 N9 #5 C4 39 65 64 0 103.299 1.749 0.015 0.034 0.528 C4 N9 #5 N8 64 65 39 0 103.299 1.749 -0.012 -0.033 0.644 N1 C2 #6 N3 55 57 55 0 123.157 -3.319 0.004 -0.004 0.125 N3 C2 #6 N1 55 57 55 0 123.157 -3.319 -0.001 0.001 0.125 N1 C2 #6 H2 55 57 5 0 118.542 1.795 0.004 0.008 0.420 H2 C2 #6 N1 5 57 55 0 118.542 1.795 0.007 0.001 0.043 N3 C2 #6 H2 55 57 5 0 118.301 1.554 -0.001 -0.002 0.420 H2 C2 #6 N3 5 57 55 0 118.301 1.554 0.007 0.001 0.043 N3 C4 #7 N9 55 64 65 0 125.751 0.531 -0.015 -0.006 0.300 N9 C4 #7 N3 65 64 55 0 125.751 0.531 -0.012 -0.005 0.300 N3 C4 #7 C5 55 64 64 0 120.802 -3.603 -0.015 0.040 0.300 C5 C4 #7 N3 64 64 55 0 120.802 -3.603 -0.025 0.068 0.300 N9 C4 #7 C5 65 64 64 0 113.447 -0.123 -0.012 0.001 0.403 C5 C4 #7 N9 64 64 65 0 113.447 -0.123 -0.025 0.001 0.079 C4 C5 #8 C6 64 64 3 1 122.322 -5.964 -0.025 0.113 0.300 C6 C5 #8 C4 3 64 64 1 122.322 -5.964 -0.006 0.026 0.300 C4 C5 #8 C7 64 64 63 0 104.757 -3.482 -0.025 0.007 0.030 C7 C5 #8 C4 63 64 64 0 104.757 -3.482 -0.001 0.002 0.206 C6 C5 #8 C7 3 64 63 1 132.920 8.030 -0.006 -0.035 0.300 C7 C5 #8 C6 63 64 3 1 132.920 8.030 -0.001 -0.005 0.300 O6 C6 #9 N1 7 3 55 0 119.643 -0.413 -0.007 0.002 0.300 N1 C6 #9 O6 55 3 7 0 119.643 -0.413 0.006 -0.002 0.300 O6 C6 #9 C5 7 3 64 2 129.323 5.190 -0.007 -0.027 0.300 C5 C6 #9 O6 64 3 7 2 129.323 5.190 -0.006 -0.023 0.300 N1 C6 #9 C5 55 3 64 2 111.034 6.287 0.006 0.031 0.300 C5 C6 #9 N1 64 3 55 2 111.034 6.287 -0.006 -0.027 0.300 N8 C7 #10 C5 39 63 64 0 105.562 -1.693 0.009 -0.016 0.422 C5 C7 #10 N8 64 63 39 0 105.562 -1.693 -0.001 0.002 0.409 N8 C7 #10 H7 39 63 5 0 121.465 0.338 0.009 0.005 0.654 H7 C7 #10 N8 5 63 39 0 121.465 0.338 0.003 0.000 0.009 C5 C7 #10 H7 64 63 5 0 132.973 1.252 -0.001 -0.001 0.370 H7 C7 #10 C5 5 63 64 0 132.973 1.252 0.003 0.001 0.055 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1866 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 H1 #11 57 55 3 36 0.000 0.000 0.020 C2 N1 H1 C6 #9 57 55 36 3 0.000 0.000 0.020 C6 N1 H1 C2 #6 3 55 36 57 0.000 0.000 0.020 C2 N3 C4 H3 #13 57 55 64 36 0.000 0.000 0.020 C2 N3 H3 C4 #7 57 55 36 64 0.000 0.000 0.020 C4 N3 H3 C2 #6 64 55 36 57 0.000 0.000 0.020 N9 N8 C7 H8 #15 65 39 63 23 0.000 0.000 0.021 N9 N8 H8 C7 #10 65 39 23 63 0.000 0.000 0.021 C7 N8 H8 N9 #5 63 39 23 65 0.000 0.000 0.021 N1 C2 N3 H2 #12 55 57 55 5 0.000 0.000 0.038 N1 C2 H2 N3 #3 55 57 5 55 0.000 0.000 0.038 N3 C2 H2 N1 #2 55 57 5 55 0.000 0.000 0.038 N3 C4 N9 C5 #8 55 64 65 64 0.000 0.000 0.040 N3 C4 C5 N9 #5 55 64 64 65 0.000 0.000 0.040 N9 C4 C5 N3 #3 65 64 64 55 0.000 0.000 0.040 C4 C5 C6 C7 #10 64 64 3 63 0.000 0.000 0.040 C4 C5 C7 C6 #9 64 64 63 3 0.000 0.000 0.040 C6 C5 C7 C4 #7 3 64 63 64 0.000 0.000 0.040 O6 C6 N1 C5 #8 7 3 55 64 0.000 0.000 0.116 O6 C6 C5 N1 #2 7 3 64 55 0.000 0.000 0.116 N1 C6 C5 O6 #1 55 3 64 7 0.000 0.000 0.116 N8 C7 C5 H7 #14 39 63 64 5 0.000 0.000 0.019 N8 C7 H7 C5 #8 39 63 5 64 0.000 0.000 0.019 C5 C7 H7 N8 #4 64 63 5 39 0.000 0.000 0.019 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O6 C6 #9 N1 #2 C2 7 3 55 57 0 180.000 0.000 0.000 4.800 0.000 O6 C6 #9 N1 #2 H1 7 3 55 36 0 0.000 0.000 0.000 4.800 0.000 O6 C6 #9 C5 #8 C4 7 3 64 64 1 180.000 0.000 0.000 2.500 0.000 O6 C6 #9 C5 #8 C7 7 3 64 63 1 0.000 0.000 0.000 2.500 0.000 N1 C2 #6 N3 #3 C4 55 57 55 64 0 0.000 0.000 0.000 10.000 0.000 N1 C2 #6 N3 #3 H3 55 57 55 36 0 180.000 0.000 0.273 8.025 0.692 N1 C6 #9 C5 #8 C4 55 3 64 64 1 0.000 0.000 0.000 2.500 0.000 N1 C6 #9 C5 #8 C7 55 3 64 63 1 180.000 0.000 0.000 2.500 0.000 N3 C2 #6 N1 #2 C6 55 57 55 3 0 0.000 0.000 0.000 10.000 0.000 N3 C2 #6 N1 #2 H1 55 57 55 36 0 180.000 0.000 0.273 8.025 0.692 N3 C4 #7 N9 #5 N8 55 64 65 39 0 180.000 0.000 0.000 7.000 0.000 N3 C4 #7 C5 #8 C6 55 64 64 3 0 0.000 0.000 0.000 7.000 0.000 N3 C4 #7 C5 #8 C7 55 64 64 63 0 180.000 0.000 0.000 7.000 0.000 N8 N9 #5 C4 #7 C5 39 65 64 64 0 0.000 0.000 0.000 7.000 0.000 N8 C7 #10 C5 #8 C4 39 63 64 64 0 0.000 0.000 0.000 7.000 0.000 N8 C7 #10 C5 #8 C6 39 63 64 3 0 180.000 0.000 0.000 7.000 0.000 N9 N8 #4 C7 #10 C5 65 39 63 64 0 0.000 0.000 0.000 4.000 0.000 N9 N8 #4 C7 #10 H7 65 39 63 5 0 180.000 0.000 0.000 4.000 0.000 N9 C4 #7 N3 #3 C2 65 64 55 57 0 180.000 0.000 0.000 4.800 0.000 N9 C4 #7 N3 #3 H3 65 64 55 36 0 0.000 0.000 0.000 4.800 0.000 N9 C4 #7 C5 #8 C6 65 64 64 3 0 180.000 0.000 0.000 7.000 0.000 N9 C4 #7 C5 #8 C7 65 64 64 63 0 0.000 0.000 0.000 7.000 0.000 C2 N1 #2 C6 #9 C5 57 55 3 64 2 0.000 0.000 0.000 4.800 0.000 C2 N3 #3 C4 #7 C5 57 55 64 64 0 0.000 0.000 0.000 4.800 0.000 C4 N3 #3 C2 #6 H2 64 55 57 5 0 180.000 0.000 0.000 10.000 0.000 C4 N9 #5 N8 #4 C7 64 65 39 63 0 0.000 0.000 0.000 4.000 0.000 C4 N9 #5 N8 #4 H8 64 65 39 23 0 180.000 0.000 0.000 4.000 0.000 C4 C5 #8 C7 #10 H7 64 64 63 5 0 180.000 0.000 0.000 7.000 0.000 C5 C4 #7 N3 #3 H3 64 64 55 36 0 180.000 0.000 0.000 4.800 0.000 C5 C6 #9 N1 #2 H1 64 3 55 36 2 180.000 0.000 0.000 4.800 0.000 C5 C7 #10 N8 #4 H8 64 63 39 23 0 180.000 0.000 0.000 4.000 0.000 C6 N1 #2 C2 #6 H2 3 55 57 5 0 180.000 0.000 0.000 10.000 0.000 C6 C5 #8 C7 #10 H7 3 64 63 5 0 0.000 0.000 0.000 7.000 0.000 H1 N1 #2 C2 #6 H2 36 55 57 5 0 0.000 -1.074 -0.268 8.077 -0.806 H2 C2 #6 N3 #3 H3 5 57 55 36 0 0.000 -1.074 -0.268 8.077 -0.806 H7 C7 #10 N8 #4 H8 5 63 39 23 0 0.000 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = -2.1480 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -109.349 7.668 16.730 -9.062 -117.018 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #3 O6 #1 4.070 -0.050 0.014 -0.064 27.536 3.592 0.073 N8 #4 N1 #2 4.437 -0.044 0.011 -0.055 -15.196 3.846 0.070 N8 #4 N3 #3 3.448 -0.012 0.273 -0.285 -12.787 3.846 0.070 N9 #5 N1 #2 4.006 -0.064 0.035 -0.099 39.658 3.791 0.071 C2 #6 O6 #1 3.514 -0.058 0.137 -0.195 -22.260 3.717 0.067 C2 #6 N8 #4 4.371 -0.052 0.018 -0.070 12.574 3.938 0.070 C2 #6 N9 #5 3.559 -0.037 0.213 -0.250 -27.253 3.890 0.070 C4 #7 O6 #1 3.623 -0.040 0.162 -0.202 -22.564 3.916 0.061 C4 #7 N1 #2 2.687 3.264 4.868 -1.604 -36.407 3.975 0.064 C5 #8 C2 #6 2.707 3.795 5.580 -1.784 -4.341 4.055 0.066 C6 #9 N3 #3 2.861 1.172 2.090 -0.918 -53.183 3.846 0.068 C6 #9 N8 #4 3.602 -0.024 0.246 -0.270 21.190 3.984 0.070 C6 #9 N9 #5 3.611 -0.039 0.207 -0.245 -49.862 3.938 0.070 C7 #10 O6 #1 3.133 0.361 0.879 -0.518 13.451 3.916 0.061 C7 #10 N1 #2 3.708 -0.048 0.154 -0.202 13.701 3.975 0.064 C7 #10 N3 #3 3.510 0.011 0.300 -0.289 12.646 3.975 0.064 C7 #10 C2 #6 4.045 -0.066 0.068 -0.134 -13.668 4.055 0.066 H1 #11 O6 #1 2.474 -0.019 0.016 -0.035 -25.311 2.443 0.019 H1 #11 N3 #3 3.226 -0.035 0.026 -0.061 -20.507 3.146 0.036 H1 #11 C4 #7 3.701 -0.026 0.011 -0.036 23.258 3.403 0.031 H1 #11 C5 #8 3.271 -0.029 0.052 -0.081 -2.902 3.403 0.031 H2 #12 C4 #7 3.293 0.017 0.140 -0.123 6.524 3.793 0.025 H2 #12 C5 #8 3.790 -0.025 0.025 -0.049 -1.116 3.793 0.025 H2 #12 C6 #9 3.401 -0.021 0.063 -0.084 11.225 3.633 0.027 H2 #12 H1 #11 2.339 0.049 0.182 -0.133 7.036 2.792 0.021 H3 #13 N1 #2 3.259 -0.034 0.023 -0.057 -23.212 3.146 0.036 H3 #13 N9 #5 2.626 -0.017 0.015 -0.033 -29.604 2.602 0.017 H3 #13 C5 #8 3.308 -0.030 0.045 -0.075 -2.870 3.403 0.031 H3 #13 H2 #12 2.411 0.019 0.129 -0.110 6.832 2.792 0.021 H7 #14 O6 #1 3.263 -0.036 0.039 -0.075 -8.569 3.280 0.036 H7 #14 N9 #5 3.285 -0.019 0.082 -0.101 -7.917 3.563 0.030 H7 #14 C4 #7 3.267 0.024 0.154 -0.130 6.575 3.793 0.025 H7 #14 C6 #9 3.095 0.040 0.196 -0.156 12.317 3.633 0.027 H8 #15 C4 #7 3.062 -0.008 0.117 -0.125 12.616 3.403 0.031 H8 #15 C5 #8 3.187 -0.024 0.072 -0.096 -1.787 3.403 0.031 H8 #15 H7 #14 2.573 -0.013 0.059 -0.072 3.845 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-ISOPROPYL-1H-2,1,3-BENZOTHIADIAZIN-4(3H)-ONE 2,2-DIOXIDE 981051412 New Structure Name/Conformational Index: FAXVAB RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O2S O2 #3 O2S O3 #4 O=CN N1 #5 NSO2 N2 #6 NSO2 C1 #7 CB C2 #8 CB C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 C=ON C8 #14 CR H1 #15 HNSO H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 7 N1 #5 43 N2 #6 43 C1 #7 37 C2 #8 37 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 3 C8 #14 1 H1 #15 28 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.576 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.570 N1 #5 -0.757 N2 #6 -0.730 C1 #7 0.199 C2 #8 -0.150 C3 #9 -0.150 C4 #10 -0.150 C5 #11 -0.150 C6 #12 0.086 C7 #13 0.720 C8 #14 0.356 H1 #15 0.420 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -172.35650 Bond Stretching 2.45260 Angle Bending 4.74428 Out-of-Plane Bending 0.12666 Stretch-Bend 0.61137 Bond Torsion Rotatable Bonds -0.82122 Ring Bonds 15.11557 Total Torsion 14.29435 Nonbonded vdW Repulsion 49.02974 vdW Attraction -24.89482 Net vdW 24.13492 Electrostatic -218.72068 RMS gradient = 4.62E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.443 1.450 -0.007 0.040 10.748 S1 #1 O2 #3 18 32 0 1.444 1.450 -0.006 0.033 10.748 S1 #1 N1 #5 18 43 0 1.673 1.710 -0.037 0.352 3.301 S1 #1 N2 #6 18 43 0 1.667 1.710 -0.043 0.474 3.301 O3 #4 C7 #13 7 3 0 1.226 1.222 0.004 0.012 12.950 N1 #5 C1 #7 43 37 0 1.424 1.428 -0.004 0.005 4.764 N1 #5 H1 #15 43 28 0 1.019 1.028 -0.009 0.034 6.265 N2 #6 C7 #13 43 3 0 1.417 1.420 -0.003 0.004 4.928 N2 #6 C8 #14 43 1 0 1.475 1.472 0.003 0.002 3.971 C1 #7 C2 #8 37 37 0 1.398 1.374 0.024 0.226 5.573 C1 #7 C6 #12 37 37 0 1.397 1.374 0.023 0.205 5.573 C2 #8 C3 #9 37 37 0 1.396 1.374 0.022 0.191 5.573 C2 #8 H2 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C3 #9 C4 #10 37 37 0 1.393 1.374 0.019 0.141 5.573 C3 #9 H3 #17 37 5 0 1.088 1.084 0.004 0.006 5.306 C4 #10 C5 #11 37 37 0 1.395 1.374 0.021 0.175 5.573 C4 #10 H4 #18 37 5 0 1.088 1.084 0.004 0.006 5.306 C5 #11 C6 #12 37 37 0 1.404 1.374 0.030 0.330 5.573 C5 #11 H5 #19 37 5 0 1.089 1.084 0.005 0.009 5.306 C6 #12 C7 #13 37 3 1 1.483 1.457 0.026 0.203 4.488 C8 #14 H6 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #14 H7 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #14 H8 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.4526 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 121.335 120.924 0.411 0.006 1.569 O1 S1 #1 N1 32 18 43 0 106.556 108.548 -1.992 0.138 1.569 O1 S1 #1 N2 32 18 43 0 110.257 108.548 1.709 0.099 1.569 O2 S1 #1 N1 32 18 43 0 108.040 108.548 -0.508 0.009 1.569 O2 S1 #1 N2 32 18 43 0 108.646 108.548 0.098 0.000 1.569 N1 S1 #1 N2 43 18 43 0 99.812 99.905 -0.093 0.000 1.545 S1 N1 #5 C1 18 43 37 0 114.924 112.132 2.792 0.199 1.185 S1 N1 #5 H1 18 43 28 0 109.776 116.881 -7.105 0.730 0.628 C1 N1 #5 H1 37 43 28 0 115.799 113.350 2.449 0.086 0.669 S1 N2 #6 C7 18 43 3 0 120.349 121.488 -1.139 0.029 1.011 S1 N2 #6 C8 18 43 1 0 114.472 115.011 -0.539 0.007 1.116 C7 N2 #6 C8 3 43 1 0 119.718 121.050 -1.332 0.037 0.938 N1 C1 #7 C2 43 37 37 0 118.255 117.860 0.395 0.003 1.013 N1 C1 #7 C6 43 37 37 0 121.428 117.860 3.568 0.276 1.013 C2 C1 #7 C6 37 37 37 0 119.813 119.977 -0.164 0.000 0.669 C1 C2 #8 C3 37 37 37 0 120.220 119.977 0.243 0.001 0.669 C1 C2 #8 H2 37 37 5 0 120.821 120.571 0.250 0.001 0.563 C3 C2 #8 H2 37 37 5 0 118.958 120.571 -1.613 0.032 0.563 C2 C3 #9 C4 37 37 37 0 120.069 119.977 0.092 0.000 0.669 C2 C3 #9 H3 37 37 5 0 119.998 120.571 -0.573 0.004 0.563 C4 C3 #9 H3 37 37 5 0 119.931 120.571 -0.640 0.005 0.563 C3 C4 #10 C5 37 37 37 0 119.874 119.977 -0.103 0.000 0.669 C3 C4 #10 H4 37 37 5 0 120.133 120.571 -0.438 0.002 0.563 C5 C4 #10 H4 37 37 5 0 119.988 120.571 -0.583 0.004 0.563 C4 C5 #11 C6 37 37 37 0 120.273 119.977 0.296 0.001 0.669 C4 C5 #11 H5 37 37 5 0 119.357 120.571 -1.214 0.018 0.563 C6 C5 #11 H5 37 37 5 0 120.367 120.571 -0.204 0.001 0.563 C1 C6 #12 C5 37 37 37 0 119.649 119.977 -0.328 0.002 0.669 C1 C6 #12 C7 37 37 3 1 121.454 114.475 6.979 0.811 0.798 C5 C6 #12 C7 37 37 3 1 118.896 114.475 4.421 0.331 0.798 O3 C7 #13 N2 7 3 43 0 121.582 124.549 -2.967 0.229 1.163 O3 C7 #13 C6 7 3 37 1 120.084 119.968 0.116 0.000 0.734 N2 C7 #13 C6 43 3 37 1 118.320 110.383 7.937 1.468 1.125 N2 C8 #14 H6 43 1 5 0 110.172 109.083 1.089 0.018 0.692 N2 C8 #14 H7 43 1 5 0 109.981 109.083 0.898 0.012 0.692 N2 C8 #14 H8 43 1 5 0 111.929 109.083 2.846 0.120 0.692 H6 C8 #14 H7 5 1 5 0 108.767 108.836 -0.069 0.000 0.516 H6 C8 #14 H8 5 1 5 0 109.339 108.836 0.503 0.003 0.516 H7 C8 #14 H8 5 1 5 0 106.544 108.836 -2.292 0.060 0.516 TOTAL ANGLE STRAIN ENERGY = 4.7443 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 121.335 0.411 -0.007 -0.003 0.404 O2 S1 #1 O1 32 18 32 0 121.335 0.411 -0.006 -0.003 0.404 O1 S1 #1 N1 32 18 43 0 106.556 -1.992 -0.007 0.014 0.384 N1 S1 #1 O1 43 18 32 0 106.556 -1.992 -0.037 0.052 0.281 O1 S1 #1 N2 32 18 43 0 110.257 1.709 -0.007 -0.012 0.384 N2 S1 #1 O1 43 18 32 0 110.257 1.709 -0.043 -0.052 0.281 O2 S1 #1 N1 32 18 43 0 108.040 -0.508 -0.006 0.003 0.384 N1 S1 #1 O2 43 18 32 0 108.040 -0.508 -0.037 0.013 0.281 O2 S1 #1 N2 32 18 43 0 108.646 0.098 -0.006 -0.001 0.384 N2 S1 #1 O2 43 18 32 0 108.646 0.098 -0.043 -0.003 0.281 N1 S1 #1 N2 43 18 43 0 99.812 -0.093 -0.037 0.004 0.428 N2 S1 #1 N1 43 18 43 0 99.812 -0.093 -0.043 0.004 0.428 S1 N1 #5 C1 18 43 37 0 114.924 2.792 -0.037 -0.130 0.500 C1 N1 #5 S1 37 43 18 0 114.924 2.792 -0.004 -0.008 0.300 S1 N1 #5 H1 18 43 28 0 109.776 -7.105 -0.037 0.232 0.350 H1 N1 #5 S1 28 43 18 0 109.776 -7.105 -0.009 0.008 0.050 C1 N1 #5 H1 37 43 28 0 115.799 2.449 -0.004 -0.007 0.300 H1 N1 #5 C1 28 43 37 0 115.799 2.449 -0.009 -0.005 0.100 S1 N2 #6 C7 18 43 3 0 120.349 -1.139 -0.043 0.061 0.500 C7 N2 #6 S1 3 43 18 0 120.349 -1.139 -0.003 0.003 0.300 S1 N2 #6 C8 18 43 1 0 114.472 -0.539 -0.043 0.029 0.500 C8 N2 #6 S1 1 43 18 0 114.472 -0.539 0.003 -0.001 0.300 C7 N2 #6 C8 3 43 1 0 119.718 -1.332 -0.003 0.003 0.300 C8 N2 #6 C7 1 43 3 0 119.718 -1.332 0.003 -0.003 0.300 N1 C1 #7 C2 43 37 37 0 118.255 0.395 -0.004 -0.001 0.300 C2 C1 #7 N1 37 37 43 0 118.255 0.395 0.024 0.007 0.300 N1 C1 #7 C6 43 37 37 0 121.428 3.568 -0.004 -0.010 0.300 C6 C1 #7 N1 37 37 43 0 121.428 3.568 0.023 0.062 0.300 C2 C1 #7 C6 37 37 37 0 119.813 -0.164 0.024 0.004 -0.411 C6 C1 #7 C2 37 37 37 0 119.813 -0.164 0.023 0.004 -0.411 C1 C2 #8 C3 37 37 37 0 120.220 0.243 0.024 -0.006 -0.411 C3 C2 #8 C1 37 37 37 0 120.220 0.243 0.022 -0.006 -0.411 C1 C2 #8 H2 37 37 5 0 120.821 0.250 0.024 0.004 0.250 H2 C2 #8 C1 5 37 37 0 120.821 0.250 0.003 0.001 0.279 C3 C2 #8 H2 37 37 5 0 118.958 -1.613 0.022 -0.023 0.250 H2 C2 #8 C3 5 37 37 0 118.958 -1.613 0.003 -0.003 0.279 C2 C3 #9 C4 37 37 37 0 120.069 0.092 0.022 -0.002 -0.411 C4 C3 #9 C2 37 37 37 0 120.069 0.092 0.019 -0.002 -0.411 C2 C3 #9 H3 37 37 5 0 119.998 -0.573 0.022 -0.008 0.250 H3 C3 #9 C2 5 37 37 0 119.998 -0.573 0.004 -0.002 0.279 C4 C3 #9 H3 37 37 5 0 119.931 -0.640 0.019 -0.008 0.250 H3 C3 #9 C4 5 37 37 0 119.931 -0.640 0.004 -0.002 0.279 C3 C4 #10 C5 37 37 37 0 119.874 -0.103 0.019 0.002 -0.411 C5 C4 #10 C3 37 37 37 0 119.874 -0.103 0.021 0.002 -0.411 C3 C4 #10 H4 37 37 5 0 120.133 -0.438 0.019 -0.005 0.250 H4 C4 #10 C3 5 37 37 0 120.133 -0.438 0.004 -0.001 0.279 C5 C4 #10 H4 37 37 5 0 119.988 -0.583 0.021 -0.008 0.250 H4 C4 #10 C5 5 37 37 0 119.988 -0.583 0.004 -0.002 0.279 C4 C5 #11 C6 37 37 37 0 120.273 0.296 0.021 -0.007 -0.411 C6 C5 #11 C4 37 37 37 0 120.273 0.296 0.030 -0.009 -0.411 C4 C5 #11 H5 37 37 5 0 119.357 -1.214 0.021 -0.016 0.250 H5 C5 #11 C4 5 37 37 0 119.357 -1.214 0.005 -0.004 0.279 C6 C5 #11 H5 37 37 5 0 120.367 -0.204 0.030 -0.004 0.250 H5 C5 #11 C6 5 37 37 0 120.367 -0.204 0.005 -0.001 0.279 C1 C6 #12 C5 37 37 37 0 119.649 -0.328 0.023 0.008 -0.411 C5 C6 #12 C1 37 37 37 0 119.649 -0.328 0.030 0.010 -0.411 C1 C6 #12 C7 37 37 3 1 121.454 6.979 0.023 0.088 0.217 C7 C6 #12 C1 3 37 37 1 121.454 6.979 0.026 0.081 0.179 C5 C6 #12 C7 37 37 3 1 118.896 4.421 0.030 0.071 0.217 C7 C6 #12 C5 3 37 37 1 118.896 4.421 0.026 0.051 0.179 O3 C7 #13 N2 7 3 43 0 121.582 -2.967 0.004 -0.008 0.300 N2 C7 #13 O3 43 3 7 0 121.582 -2.967 -0.003 0.007 0.300 O3 C7 #13 C6 7 3 37 2 120.084 0.116 0.004 0.001 0.707 C6 C7 #13 O3 37 3 7 2 120.084 0.116 0.026 0.000 0.007 N2 C7 #13 C6 43 3 37 1 118.320 7.937 -0.003 -0.019 0.300 C6 C7 #13 N2 37 3 43 1 118.320 7.937 0.026 0.154 0.300 N2 C8 #14 H6 43 1 5 0 110.172 1.089 0.003 0.002 0.300 H6 C8 #14 N2 5 1 43 0 110.172 1.089 0.001 0.000 0.100 N2 C8 #14 H7 43 1 5 0 109.981 0.898 0.003 0.002 0.300 H7 C8 #14 N2 5 1 43 0 109.981 0.898 0.002 0.000 0.100 N2 C8 #14 H8 43 1 5 0 111.929 2.846 0.003 0.006 0.300 H8 C8 #14 N2 5 1 43 0 111.929 2.846 0.000 0.000 0.100 H6 C8 #14 H7 5 1 5 0 108.767 -0.069 0.001 0.000 0.115 H7 C8 #14 H6 5 1 5 0 108.767 -0.069 0.002 0.000 0.115 H6 C8 #14 H8 5 1 5 0 109.339 0.503 0.001 0.000 0.115 H8 C8 #14 H6 5 1 5 0 109.339 0.503 0.000 0.000 0.115 H7 C8 #14 H8 5 1 5 0 106.544 -2.292 0.002 -0.001 0.115 H8 C8 #14 H7 5 1 5 0 106.544 -2.292 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6114 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 C1 H1 #15 18 43 37 28 -43.830 0.000 0.000 S1 N1 H1 C1 #7 18 43 28 37 41.866 0.000 0.000 C1 N1 H1 S1 #1 37 43 28 18 -44.231 0.000 0.000 S1 N2 C7 C8 #14 18 43 3 1 23.650 0.000 0.000 S1 N2 C8 C7 #13 18 43 1 3 -22.355 0.000 0.000 C7 N2 C8 S1 #1 3 43 1 18 23.491 0.000 0.000 N1 C1 C2 C6 #12 43 37 37 37 -6.958 0.037 0.035 N1 C1 C6 C2 #8 43 37 37 37 7.184 0.040 0.035 C2 C1 C6 N1 #5 37 37 37 43 -7.064 0.038 0.035 C1 C2 C3 H2 #16 37 37 37 5 -0.199 0.000 0.015 C1 C2 H2 C3 #9 37 37 5 37 0.200 0.000 0.015 C3 C2 H2 C1 #7 37 37 5 37 -0.197 0.000 0.015 C2 C3 C4 H3 #17 37 37 37 5 0.475 0.000 0.015 C2 C3 H3 C4 #10 37 37 5 37 -0.475 0.000 0.015 C4 C3 H3 C2 #8 37 37 5 37 0.475 0.000 0.015 C3 C4 C5 H4 #18 37 37 37 5 0.730 0.000 0.015 C3 C4 H4 C5 #11 37 37 5 37 -0.731 0.000 0.015 C5 C4 H4 C3 #9 37 37 5 37 0.730 0.000 0.015 C4 C5 C6 H5 #19 37 37 37 5 0.492 0.000 0.015 C4 C5 H5 C6 #12 37 37 5 37 -0.487 0.000 0.015 C6 C5 H5 C4 #10 37 37 5 37 0.492 0.000 0.015 C1 C6 C5 C7 #13 37 37 37 3 -0.269 0.000 0.027 C1 C6 C7 C5 #11 37 37 3 37 0.274 0.000 0.027 C5 C6 C7 C1 #7 37 37 3 37 -0.267 0.000 0.027 O3 C7 N2 C6 #12 7 3 43 37 -1.191 0.004 0.116 O3 C7 C6 N2 #6 7 3 37 43 1.172 0.003 0.116 N2 C7 C6 O3 #4 43 3 37 7 -1.152 0.003 0.116 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1267 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #5 C1 #7 C2 18 43 37 37 0 150.540 1.565 0.372 2.284 2.034 S1 N1 #5 C1 #7 C6 18 43 37 37 0 -37.622 1.806 0.372 2.284 2.034 S1 N2 #6 C7 #13 O3 18 43 3 7 0 -161.173 0.478 -0.880 5.091 -0.129 S1 N2 #6 C7 #13 C6 18 43 3 37 2 20.180 0.814 -0.701 4.871 1.225 S1 N2 #6 C8 #14 H6 18 43 1 5 0 81.393 -0.692 0.357 -0.918 0.000 S1 N2 #6 C8 #14 H7 18 43 1 5 0 -158.721 -0.109 0.357 -0.918 0.000 S1 N2 #6 C8 #14 H8 18 43 1 5 0 -40.492 -0.073 0.357 -0.918 0.000 O1 S1 #1 N1 #5 C1 32 18 43 37 0 167.362 0.216 0.812 1.513 1.266 O1 S1 #1 N1 #5 H1 32 18 43 28 0 -60.024 0.653 0.528 0.342 0.000 O1 S1 #1 N2 #6 C7 32 18 43 3 0 -157.234 0.063 0.653 0.254 0.000 O1 S1 #1 N2 #6 C8 32 18 43 1 0 48.917 2.283 1.588 1.499 1.410 O2 S1 #1 N1 #5 C1 32 18 43 37 0 -60.771 1.757 0.812 1.513 1.266 O2 S1 #1 N1 #5 H1 32 18 43 28 0 71.843 0.655 0.528 0.342 0.000 O2 S1 #1 N2 #6 C7 32 18 43 3 0 67.567 0.668 0.653 0.254 0.000 O2 S1 #1 N2 #6 C8 32 18 43 1 0 -86.282 2.907 1.588 1.499 1.410 O3 C7 #13 N2 #6 C8 7 3 43 1 0 -8.682 0.103 0.000 4.500 0.000 O3 C7 #13 C6 #12 C1 7 3 37 37 1 -173.406 0.030 0.000 2.256 0.000 O3 C7 #13 C6 #12 C5 7 3 37 37 1 6.281 0.027 0.000 2.256 0.000 N1 S1 #1 N2 #6 C7 43 18 43 3 0 -45.390 0.049 0.000 0.000 0.350 N1 S1 #1 N2 #6 C8 43 18 43 1 0 160.760 0.082 0.000 0.000 0.350 N1 C1 #7 C2 #8 C3 43 37 37 37 0 175.627 0.041 0.000 7.000 0.000 N1 C1 #7 C2 #8 H2 43 37 37 5 0 -4.605 0.045 0.000 7.000 0.000 N1 C1 #7 C6 #12 C5 43 37 37 37 0 -175.272 0.048 0.000 7.000 0.000 N1 C1 #7 C6 #12 C7 43 37 37 3 0 4.412 0.041 0.000 7.000 0.000 N2 S1 #1 N1 #5 C1 43 18 43 37 0 52.655 0.013 0.000 0.000 0.350 N2 S1 #1 N1 #5 H1 43 18 43 28 0 -174.731 0.033 3.011 -1.405 2.038 N2 C7 #13 C6 #12 C1 43 3 37 37 1 5.262 -1.034 -0.241 3.385 -0.838 N2 C7 #13 C6 #12 C5 43 3 37 37 1 -175.051 0.011 -0.241 3.385 -0.838 C1 C2 #8 C3 #9 C4 37 37 37 37 0 -1.549 0.005 0.000 7.000 0.000 C1 C2 #8 C3 #9 H3 37 37 37 5 0 179.000 0.002 0.000 7.000 0.000 C1 C6 #12 C5 #11 C4 37 37 37 37 0 1.393 0.004 0.000 7.000 0.000 C1 C6 #12 C5 #11 H5 37 37 37 5 0 -179.177 0.001 0.000 7.000 0.000 C2 C1 #7 N1 #5 H1 37 37 43 28 0 20.821 1.317 0.000 1.694 1.508 C2 C1 #7 C6 #12 C5 37 37 37 37 0 -3.559 0.027 0.000 7.000 0.000 C2 C1 #7 C6 #12 C7 37 37 37 3 0 176.125 0.032 0.000 7.000 0.000 C2 C3 #9 C4 #10 C5 37 37 37 37 0 -0.633 0.001 0.000 7.000 0.000 C2 C3 #9 C4 #10 H4 37 37 37 5 0 -179.790 0.000 0.000 7.000 0.000 C3 C2 #8 C1 #7 C6 37 37 37 37 0 3.653 0.028 0.000 7.000 0.000 C3 C4 #10 C5 #11 C6 37 37 37 37 0 0.708 0.001 0.000 7.000 0.000 C3 C4 #10 C5 #11 H5 37 37 37 5 0 -178.728 0.003 0.000 7.000 0.000 C4 C3 #9 C2 #8 H2 37 37 37 5 0 178.678 0.004 0.000 7.000 0.000 C4 C5 #11 C6 #12 C7 37 37 37 3 0 -178.299 0.006 0.000 7.000 0.000 C5 C4 #10 C3 #9 H3 37 37 37 5 0 178.818 0.003 0.000 7.000 0.000 C6 C1 #7 N1 #5 H1 37 37 43 28 0 -167.341 0.241 0.000 1.694 1.508 C6 C1 #7 C2 #8 H2 37 37 37 5 0 -176.579 0.025 0.000 7.000 0.000 C6 C5 #11 C4 #10 H4 37 37 37 5 0 179.866 0.000 0.000 7.000 0.000 C6 C7 #13 N2 #6 C8 37 3 43 1 2 172.671 0.059 0.000 3.600 0.000 C7 N2 #6 C8 #14 H6 3 43 1 5 0 -72.634 0.016 0.000 0.000 0.150 C7 N2 #6 C8 #14 H7 3 43 1 5 0 47.252 0.016 0.000 0.000 0.150 C7 N2 #6 C8 #14 H8 3 43 1 5 0 165.481 0.021 0.000 0.000 0.150 C7 C6 #12 C5 #11 H5 3 37 37 5 0 1.131 0.003 0.000 7.000 0.000 H2 C2 #8 C3 #9 H3 5 37 37 5 0 -0.773 0.001 0.000 7.000 0.000 H3 C3 #9 C4 #10 H4 5 37 37 5 0 -0.338 0.000 0.000 7.000 0.000 H4 C4 #10 C5 #11 H5 5 37 37 5 0 0.430 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 14.2944 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -195.407 24.135 49.030 -24.895 -218.721 -0.821 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 S1 #1 3.797 -0.130 0.125 -0.254 -58.152 3.784 0.130 N1 #5 O3 #4 4.133 -0.052 0.018 -0.070 34.254 3.717 0.070 C1 #7 O1 #2 3.778 -0.059 0.115 -0.174 -8.416 3.955 0.064 C1 #7 O2 #3 3.037 0.728 1.441 -0.713 -10.437 3.955 0.064 C1 #7 O3 #4 3.612 -0.038 0.168 -0.206 -7.715 3.916 0.061 C1 #7 N2 #6 2.887 1.994 3.215 -1.221 -12.320 4.055 0.068 C2 #8 S1 #1 3.855 -0.109 0.290 -0.399 -15.075 4.100 0.133 C2 #8 O2 #3 4.089 -0.062 0.042 -0.103 7.823 3.955 0.064 C2 #8 N2 #6 4.285 -0.061 0.033 -0.095 8.388 4.055 0.068 C3 #9 N1 #5 3.708 -0.035 0.208 -0.243 7.525 4.055 0.068 C4 #10 O3 #4 4.176 -0.053 0.027 -0.080 6.719 3.916 0.061 C4 #10 N1 #5 4.219 -0.064 0.041 -0.105 8.832 4.055 0.068 C4 #10 C1 #7 2.798 3.912 5.749 -1.837 -2.610 4.193 0.068 C5 #11 S1 #1 4.380 -0.116 0.057 -0.173 -17.722 4.100 0.133 C5 #11 O2 #3 4.526 -0.042 0.011 -0.053 7.075 3.955 0.064 C5 #11 O3 #4 2.783 1.820 2.925 -1.105 7.516 3.916 0.061 C5 #11 N1 #5 3.735 -0.042 0.190 -0.232 7.471 4.055 0.068 C5 #11 N2 #6 3.761 -0.047 0.175 -0.222 7.156 4.055 0.068 C5 #11 C2 #8 2.788 4.058 5.940 -1.882 1.975 4.193 0.068 C6 #12 S1 #1 3.004 2.793 4.787 -1.994 11.078 4.100 0.133 C6 #12 O1 #2 4.293 -0.053 0.022 -0.075 -4.284 3.955 0.064 C6 #12 O2 #3 3.353 0.109 0.485 -0.377 -5.467 3.955 0.064 C6 #12 C3 #9 2.797 3.932 5.775 -1.843 -1.131 4.193 0.068 C7 #13 O1 #2 3.833 -0.068 0.066 -0.134 -30.024 3.823 0.068 C7 #13 O2 #3 3.191 0.173 0.615 -0.442 -35.971 3.823 0.068 C7 #13 N1 #5 2.916 1.283 2.258 -0.975 -45.780 3.938 0.070 C7 #13 C2 #8 3.788 -0.044 0.178 -0.223 -7.009 4.095 0.067 C7 #13 C3 #9 4.279 -0.062 0.038 -0.100 -8.286 4.095 0.067 C7 #13 C4 #10 3.773 -0.041 0.187 -0.228 -7.037 4.095 0.067 C8 #14 O1 #2 2.994 0.518 1.161 -0.643 -18.919 3.795 0.069 C8 #14 O2 #3 3.308 0.039 0.377 -0.338 -17.150 3.795 0.069 C8 #14 O3 #4 2.805 1.060 1.926 -0.867 -17.685 3.747 0.067 C8 #14 N1 #5 3.907 -0.070 0.071 -0.141 -16.946 3.914 0.070 C8 #14 C1 #7 4.359 -0.058 0.028 -0.086 5.331 4.075 0.067 C8 #14 C6 #12 3.846 -0.056 0.138 -0.194 1.960 4.075 0.067 H1 #15 C2 #8 2.578 0.427 0.805 -0.378 -5.970 3.403 0.031 H1 #15 C6 #12 3.338 -0.031 0.040 -0.071 2.662 3.403 0.031 H2 #16 N1 #5 2.651 0.515 0.918 -0.403 -10.472 3.563 0.030 H2 #16 C4 #10 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H2 #16 C5 #11 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H2 #16 C6 #12 3.409 -0.006 0.093 -0.098 0.931 3.793 0.025 H2 #16 H1 #15 2.380 0.030 0.150 -0.120 8.611 2.792 0.021 H3 #17 C1 #7 3.408 -0.005 0.093 -0.099 2.150 3.793 0.025 H3 #17 C5 #11 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H3 #17 C6 #12 3.885 -0.024 0.018 -0.042 1.091 3.793 0.025 H3 #17 H2 #16 2.467 0.061 0.206 -0.144 2.227 2.970 0.022 H4 #18 C1 #7 3.886 -0.024 0.018 -0.042 2.518 3.793 0.025 H4 #18 C2 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #18 C6 #12 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025 H4 #18 H3 #17 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H5 #19 O3 #4 2.485 0.493 0.929 -0.437 -11.200 3.280 0.036 H5 #19 C1 #7 3.411 -0.006 0.092 -0.098 2.148 3.793 0.025 H5 #19 C2 #8 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H5 #19 C3 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H5 #19 C7 #13 2.695 0.494 0.874 -0.380 9.802 3.633 0.027 H5 #19 H4 #18 2.473 0.058 0.200 -0.142 2.221 2.970 0.022 H6 #20 S1 #1 3.059 0.119 0.457 -0.338 0.000 3.643 0.054 H6 #20 O1 #2 3.562 -0.031 0.017 -0.048 0.000 3.368 0.034 H6 #20 O2 #3 3.237 -0.032 0.057 -0.089 0.000 3.368 0.034 H6 #20 O3 #4 3.029 -0.023 0.098 -0.122 0.000 3.280 0.036 H6 #20 C7 #13 2.888 0.182 0.426 -0.243 0.000 3.633 0.027 H7 #21 S1 #1 3.567 -0.054 0.071 -0.125 0.000 3.643 0.054 H7 #21 O3 #4 2.611 0.235 0.553 -0.318 0.000 3.280 0.036 H7 #21 C7 #13 2.714 0.451 0.814 -0.363 0.000 3.633 0.027 H8 #22 S1 #1 2.760 0.740 1.395 -0.655 0.000 3.643 0.054 H8 #22 O1 #2 2.545 0.484 0.907 -0.423 0.000 3.368 0.034 H8 #22 O2 #3 3.570 -0.031 0.016 -0.047 0.000 3.368 0.034 H8 #22 C7 #13 3.412 -0.022 0.061 -0.083 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-N-BUTYLPYRIDINIUM CHLORIDE 981051412 New Structure Name/Conformational Index: FAXVEF RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPD+ C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CR C8 #8 CR C9 #9 CR C10 #10 CR H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H71 #16 HC H72 #17 HC H81 #18 HC H82 #19 HC H91 #20 HC H92 #21 HC H101 #22 HC H102 #23 HC H103 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 58 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 1 C8 #8 1 C9 #9 1 C10 #10 1 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H71 #16 5 H72 #17 5 H81 #18 5 H82 #19 5 H91 #20 5 H92 #21 5 H101 #22 5 H102 #23 5 H103 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H71 #16 0.000 H72 #17 0.000 H81 #18 0.000 H82 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H103 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.210 C2 #2 0.211 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 0.211 C7 #7 0.488 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 H2 #11 0.150 H3 #12 0.150 H4 #13 0.150 H5 #14 0.150 H6 #15 0.150 H71 #16 0.000 H72 #17 0.000 H81 #18 0.000 H82 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H103 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 42.51887 Bond Stretching 1.82069 Angle Bending 2.13253 Out-of-Plane Bending 0.00349 Stretch-Bend 0.54822 Bond Torsion Rotatable Bonds -7.30516 Ring Bonds 0.01129 Total Torsion -7.29387 Nonbonded vdW Repulsion 39.14982 vdW Attraction -20.10708 Net vdW 19.04274 Electrostatic 26.26508 RMS gradient = 3.48E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 58 37 0 1.355 1.326 0.029 0.416 7.432 N1 #1 C6 #6 58 37 0 1.354 1.326 0.028 0.404 7.432 N1 #1 C7 #7 58 1 0 1.483 1.451 0.032 0.308 4.329 C2 #2 C3 #3 37 37 0 1.390 1.374 0.016 0.096 5.573 C2 #2 H2 #11 37 5 0 1.086 1.084 0.002 0.002 5.306 C3 #3 C4 #4 37 37 0 1.388 1.374 0.014 0.081 5.573 C3 #3 H3 #12 37 5 0 1.088 1.084 0.004 0.006 5.306 C4 #4 C5 #5 37 37 0 1.388 1.374 0.014 0.081 5.573 C4 #4 H4 #13 37 5 0 1.089 1.084 0.005 0.011 5.306 C5 #5 C6 #6 37 37 0 1.390 1.374 0.016 0.101 5.573 C5 #5 H5 #14 37 5 0 1.088 1.084 0.004 0.006 5.306 C6 #6 H6 #15 37 5 0 1.086 1.084 0.002 0.002 5.306 C7 #7 C8 #8 1 1 0 1.526 1.508 0.018 0.097 4.258 C7 #7 H71 #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #7 H72 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #8 C9 #9 1 1 0 1.529 1.508 0.021 0.135 4.258 C8 #8 H81 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #8 H82 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #9 C10 #10 1 1 0 1.521 1.508 0.013 0.051 4.258 C9 #9 H91 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #9 H92 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #10 H101 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #10 H102 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #10 H103 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.8207 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 58 37 0 120.519 122.710 -2.191 0.106 0.996 C2 N1 #1 C7 37 58 1 0 119.585 119.236 0.349 0.003 1.003 C6 N1 #1 C7 37 58 1 0 119.877 119.236 0.641 0.009 1.003 N1 C2 #2 C3 58 37 37 0 120.681 120.052 0.629 0.009 1.014 N1 C2 #2 H2 58 37 5 0 117.636 113.316 4.320 0.277 0.699 C3 C2 #2 H2 37 37 5 0 121.683 120.571 1.112 0.015 0.563 C2 C3 #3 C4 37 37 37 0 119.376 119.977 -0.601 0.005 0.669 C2 C3 #3 H3 37 37 5 0 120.373 120.571 -0.198 0.000 0.563 C4 C3 #3 H3 37 37 5 0 120.251 120.571 -0.320 0.001 0.563 C3 C4 #4 C5 37 37 37 0 119.371 119.977 -0.606 0.005 0.669 C3 C4 #4 H4 37 37 5 0 120.312 120.571 -0.259 0.001 0.563 C5 C4 #4 H4 37 37 5 0 120.317 120.571 -0.254 0.001 0.563 C4 C5 #5 C6 37 37 37 0 119.398 119.977 -0.579 0.005 0.669 C4 C5 #5 H5 37 37 5 0 120.243 120.571 -0.328 0.001 0.563 C6 C5 #5 H5 37 37 5 0 120.359 120.571 -0.212 0.001 0.563 N1 C6 #6 C5 58 37 37 0 120.651 120.052 0.599 0.008 1.014 N1 C6 #6 H6 58 37 5 0 117.809 113.316 4.493 0.300 0.699 C5 C6 #6 H6 37 37 5 0 121.539 120.571 0.968 0.011 0.563 N1 C7 #7 C8 58 1 1 0 110.940 106.327 4.613 0.532 1.179 N1 C7 #7 H71 58 1 5 0 106.814 105.481 1.333 0.029 0.750 N1 C7 #7 H72 58 1 5 0 108.742 105.481 3.261 0.171 0.750 C8 C7 #7 H71 1 1 5 0 110.843 110.549 0.294 0.001 0.636 C8 C7 #7 H72 1 1 5 0 111.711 110.549 1.162 0.019 0.636 H71 C7 #7 H72 5 1 5 0 107.602 108.836 -1.234 0.017 0.516 C7 C8 #8 C9 1 1 1 0 113.115 109.608 3.507 0.224 0.851 C7 C8 #8 H81 1 1 5 0 110.236 110.549 -0.313 0.001 0.636 C7 C8 #8 H82 1 1 5 0 108.090 110.549 -2.459 0.086 0.636 C9 C8 #8 H81 1 1 5 0 109.441 110.549 -1.108 0.017 0.636 C9 C8 #8 H82 1 1 5 0 108.963 110.549 -1.586 0.035 0.636 H81 C8 #8 H82 5 1 5 0 106.783 108.836 -2.053 0.048 0.516 C8 C9 #9 C10 1 1 1 0 111.392 109.608 1.784 0.059 0.851 C8 C9 #9 H91 1 1 5 0 109.928 110.549 -0.621 0.005 0.636 C8 C9 #9 H92 1 1 5 0 110.259 110.549 -0.290 0.001 0.636 C10 C9 #9 H91 1 1 5 0 109.120 110.549 -1.429 0.029 0.636 C10 C9 #9 H92 1 1 5 0 108.643 110.549 -1.906 0.051 0.636 H91 C9 #9 H92 5 1 5 0 107.400 108.836 -1.436 0.024 0.516 C9 C10 #10 H101 1 1 5 0 110.254 110.549 -0.295 0.001 0.636 C9 C10 #10 H102 1 1 5 0 111.021 110.549 0.472 0.003 0.636 C9 C10 #10 H103 1 1 5 0 110.980 110.549 0.431 0.003 0.636 H101 C10 #10 H102 5 1 5 0 108.062 108.836 -0.774 0.007 0.516 H101 C10 #10 H103 5 1 5 0 108.094 108.836 -0.742 0.006 0.516 H102 C10 #10 H103 5 1 5 0 108.323 108.836 -0.513 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 2.1325 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 58 37 0 120.519 -2.191 0.029 -0.047 0.300 C6 N1 #1 C2 37 58 37 0 120.519 -2.191 0.028 -0.047 0.300 C2 N1 #1 C7 37 58 1 0 119.585 0.349 0.029 0.008 0.300 C7 N1 #1 C2 1 58 37 0 119.585 0.349 0.032 0.009 0.300 C6 N1 #1 C7 37 58 1 0 119.877 0.641 0.028 0.014 0.300 C7 N1 #1 C6 1 58 37 0 119.877 0.641 0.032 0.016 0.300 N1 C2 #2 C3 58 37 37 0 120.681 0.629 0.029 0.014 0.300 C3 C2 #2 N1 37 37 58 0 120.681 0.629 0.016 0.007 0.300 N1 C2 #2 H2 58 37 5 0 117.636 4.320 0.029 0.093 0.300 H2 C2 #2 N1 5 37 58 0 117.636 4.320 0.002 0.003 0.100 C3 C2 #2 H2 37 37 5 0 121.683 1.112 0.016 0.011 0.250 H2 C2 #2 C3 5 37 37 0 121.683 1.112 0.002 0.002 0.279 C2 C3 #3 C4 37 37 37 0 119.376 -0.601 0.016 0.010 -0.411 C4 C3 #3 C2 37 37 37 0 119.376 -0.601 0.014 0.009 -0.411 C2 C3 #3 H3 37 37 5 0 120.373 -0.198 0.016 -0.002 0.250 H3 C3 #3 C2 5 37 37 0 120.373 -0.198 0.004 -0.001 0.279 C4 C3 #3 H3 37 37 5 0 120.251 -0.320 0.014 -0.003 0.250 H3 C3 #3 C4 5 37 37 0 120.251 -0.320 0.004 -0.001 0.279 C3 C4 #4 C5 37 37 37 0 119.371 -0.606 0.014 0.009 -0.411 C5 C4 #4 C3 37 37 37 0 119.371 -0.606 0.014 0.009 -0.411 C3 C4 #4 H4 37 37 5 0 120.312 -0.259 0.014 -0.002 0.250 H4 C4 #4 C3 5 37 37 0 120.312 -0.259 0.005 -0.001 0.279 C5 C4 #4 H4 37 37 5 0 120.317 -0.254 0.014 -0.002 0.250 H4 C4 #4 C5 5 37 37 0 120.317 -0.254 0.005 -0.001 0.279 C4 C5 #5 C6 37 37 37 0 119.398 -0.579 0.014 0.009 -0.411 C6 C5 #5 C4 37 37 37 0 119.398 -0.579 0.016 0.010 -0.411 C4 C5 #5 H5 37 37 5 0 120.243 -0.328 0.014 -0.003 0.250 H5 C5 #5 C4 5 37 37 0 120.243 -0.328 0.004 -0.001 0.279 C6 C5 #5 H5 37 37 5 0 120.359 -0.212 0.016 -0.002 0.250 H5 C5 #5 C6 5 37 37 0 120.359 -0.212 0.004 -0.001 0.279 N1 C6 #6 C5 58 37 37 0 120.651 0.599 0.028 0.013 0.300 C5 C6 #6 N1 37 37 58 0 120.651 0.599 0.016 0.007 0.300 N1 C6 #6 H6 58 37 5 0 117.809 4.493 0.028 0.096 0.300 H6 C6 #6 N1 5 37 58 0 117.809 4.493 0.002 0.003 0.100 C5 C6 #6 H6 37 37 5 0 121.539 0.968 0.016 0.010 0.250 H6 C6 #6 C5 5 37 37 0 121.539 0.968 0.002 0.002 0.279 N1 C7 #7 C8 58 1 1 0 110.940 4.613 0.032 0.113 0.300 C8 C7 #7 N1 1 1 58 0 110.940 4.613 0.018 0.063 0.300 N1 C7 #7 H71 58 1 5 0 106.814 1.333 0.032 0.033 0.300 H71 C7 #7 N1 5 1 58 0 106.814 1.333 0.003 0.001 0.100 N1 C7 #7 H72 58 1 5 0 108.742 3.261 0.032 0.080 0.300 H72 C7 #7 N1 5 1 58 0 108.742 3.261 0.002 0.002 0.100 C8 C7 #7 H71 1 1 5 0 110.843 0.294 0.018 0.003 0.227 H71 C7 #7 C8 5 1 1 0 110.843 0.294 0.003 0.000 0.070 C8 C7 #7 H72 1 1 5 0 111.711 1.162 0.018 0.012 0.227 H72 C7 #7 C8 5 1 1 0 111.711 1.162 0.002 0.000 0.070 H71 C7 #7 H72 5 1 5 0 107.602 -1.234 0.003 -0.001 0.115 H72 C7 #7 H71 5 1 5 0 107.602 -1.234 0.002 -0.001 0.115 C7 C8 #8 C9 1 1 1 0 113.115 3.507 0.018 0.033 0.206 C9 C8 #8 C7 1 1 1 0 113.115 3.507 0.021 0.039 0.206 C7 C8 #8 H81 1 1 5 0 110.236 -0.313 0.018 -0.003 0.227 H81 C8 #8 C7 5 1 1 0 110.236 -0.313 0.003 0.000 0.070 C7 C8 #8 H82 1 1 5 0 108.090 -2.459 0.018 -0.025 0.227 H82 C8 #8 C7 5 1 1 0 108.090 -2.459 0.004 -0.002 0.070 C9 C8 #8 H81 1 1 5 0 109.441 -1.108 0.021 -0.014 0.227 H81 C8 #8 C9 5 1 1 0 109.441 -1.108 0.003 -0.001 0.070 C9 C8 #8 H82 1 1 5 0 108.963 -1.586 0.021 -0.019 0.227 H82 C8 #8 C9 5 1 1 0 108.963 -1.586 0.004 -0.001 0.070 H81 C8 #8 H82 5 1 5 0 106.783 -2.053 0.003 -0.002 0.115 H82 C8 #8 H81 5 1 5 0 106.783 -2.053 0.004 -0.002 0.115 C8 C9 #9 C10 1 1 1 0 111.392 1.784 0.021 0.020 0.206 C10 C9 #9 C8 1 1 1 0 111.392 1.784 0.013 0.012 0.206 C8 C9 #9 H91 1 1 5 0 109.928 -0.621 0.021 -0.008 0.227 H91 C9 #9 C8 5 1 1 0 109.928 -0.621 0.003 0.000 0.070 C8 C9 #9 H92 1 1 5 0 110.259 -0.290 0.021 -0.004 0.227 H92 C9 #9 C8 5 1 1 0 110.259 -0.290 0.002 0.000 0.070 C10 C9 #9 H91 1 1 5 0 109.120 -1.429 0.013 -0.011 0.227 H91 C9 #9 C10 5 1 1 0 109.120 -1.429 0.003 -0.001 0.070 C10 C9 #9 H92 1 1 5 0 108.643 -1.906 0.013 -0.014 0.227 H92 C9 #9 C10 5 1 1 0 108.643 -1.906 0.002 -0.001 0.070 H91 C9 #9 H92 5 1 5 0 107.400 -1.436 0.003 -0.001 0.115 H92 C9 #9 H91 5 1 5 0 107.400 -1.436 0.002 -0.001 0.115 C9 C10 #10 H101 1 1 5 0 110.254 -0.295 0.013 -0.002 0.227 H101 C10 #10 C9 5 1 1 0 110.254 -0.295 0.001 0.000 0.070 C9 C10 #10 H102 1 1 5 0 111.021 0.472 0.013 0.004 0.227 H102 C10 #10 C9 5 1 1 0 111.021 0.472 0.002 0.000 0.070 C9 C10 #10 H103 1 1 5 0 110.980 0.431 0.013 0.003 0.227 H103 C10 #10 C9 5 1 1 0 110.980 0.431 0.002 0.000 0.070 H101 C10 #10 H102 5 1 5 0 108.062 -0.774 0.001 0.000 0.115 H102 C10 #10 H101 5 1 5 0 108.062 -0.774 0.002 0.000 0.115 H101 C10 #10 H103 5 1 5 0 108.094 -0.742 0.001 0.000 0.115 H103 C10 #10 H101 5 1 5 0 108.094 -0.742 0.002 0.000 0.115 H102 C10 #10 H103 5 1 5 0 108.323 -0.513 0.002 0.000 0.115 H103 C10 #10 H102 5 1 5 0 108.323 -0.513 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5482 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 C7 #7 37 58 37 1 -1.399 0.001 0.025 C2 N1 C7 C6 #6 37 58 1 37 1.386 0.001 0.025 C6 N1 C7 C2 #2 37 58 1 37 -1.390 0.001 0.025 N1 C2 C3 H2 #11 58 37 37 5 -0.092 0.000 0.035 N1 C2 H2 C3 #3 58 37 5 37 0.089 0.000 0.035 C3 C2 H2 N1 #1 37 37 5 58 -0.093 0.000 0.035 C2 C3 C4 H3 #12 37 37 37 5 0.082 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 -0.082 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 0.082 0.000 0.015 C3 C4 C5 H4 #13 37 37 37 5 0.123 0.000 0.015 C3 C4 H4 C5 #5 37 37 5 37 -0.124 0.000 0.015 C5 C4 H4 C3 #3 37 37 5 37 0.124 0.000 0.015 C4 C5 C6 H5 #14 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015 N1 C6 C5 H6 #15 58 37 37 5 0.342 0.000 0.035 N1 C6 H6 C5 #5 58 37 5 37 -0.333 0.000 0.035 C5 C6 H6 N1 #1 37 37 5 58 0.345 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0035 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 C4 58 37 37 37 0 -0.335 0.000 0.000 7.000 0.000 N1 C2 #2 C3 #3 H3 58 37 37 5 0 179.759 0.000 0.000 7.000 0.000 N1 C6 #6 C5 #5 C4 58 37 37 37 0 0.337 0.000 0.000 7.000 0.000 N1 C6 #6 C5 #5 H5 58 37 37 5 0 -179.686 0.000 0.000 7.000 0.000 N1 C7 #7 C8 #8 C9 58 1 1 1 0 67.387 0.011 0.000 0.000 0.300 N1 C7 #7 C8 #8 H81 58 1 1 5 0 -55.505 0.004 0.000 0.000 0.300 N1 C7 #7 C8 #8 H82 58 1 1 5 0 -171.875 0.013 0.000 0.000 0.300 C2 N1 #1 C6 #6 C5 37 58 37 37 0 -0.809 0.001 0.000 6.000 0.000 C2 N1 #1 C6 #6 H6 37 58 37 5 0 179.578 0.000 0.000 6.000 0.000 C2 N1 #1 C7 #7 C8 37 58 1 1 0 78.094 0.000 0.000 0.000 0.000 C2 N1 #1 C7 #7 H71 37 58 1 5 0 -42.812 0.000 0.000 0.000 0.000 C2 N1 #1 C7 #7 H72 37 58 1 5 0 -158.669 0.000 0.000 0.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.129 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H4 37 37 37 5 0 -179.987 0.000 0.000 7.000 0.000 C3 C2 #2 N1 #1 C6 37 37 58 37 0 0.808 0.001 0.000 6.000 0.000 C3 C2 #2 N1 #1 C7 37 37 58 1 0 179.200 0.001 0.000 6.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.129 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 -179.848 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 H2 37 37 37 5 0 179.773 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 179.935 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 H3 37 37 37 5 0 179.776 0.000 0.000 7.000 0.000 C5 C6 #6 N1 #1 C7 37 37 58 1 0 -179.195 0.001 0.000 6.000 0.000 C6 N1 #1 C2 #2 H2 37 58 37 5 0 -179.296 0.001 0.000 6.000 0.000 C6 N1 #1 C7 #7 C8 37 58 1 1 0 -103.504 0.000 0.000 0.000 0.000 C6 N1 #1 C7 #7 H71 37 58 1 5 0 135.590 0.000 0.000 0.000 0.000 C6 N1 #1 C7 #7 H72 37 58 1 5 0 19.733 0.000 0.000 0.000 0.000 C6 C5 #5 C4 #4 H4 37 37 37 5 0 179.986 0.000 0.000 7.000 0.000 C7 N1 #1 C2 #2 H2 1 58 37 5 0 -0.904 0.001 0.000 6.000 0.000 C7 N1 #1 C6 #6 H6 1 58 37 5 0 1.191 0.003 0.000 6.000 0.000 C7 C8 #8 C9 #9 C10 1 1 1 1 0 175.701 0.008 0.103 0.681 0.332 C7 C8 #8 C9 #9 H91 1 1 1 5 0 54.623 0.091 0.639 -0.630 0.264 C7 C8 #8 C9 #9 H92 1 1 1 5 0 -63.599 -0.042 0.639 -0.630 0.264 C8 C9 #9 C10 #10 H101 1 1 1 5 0 179.804 0.000 0.639 -0.630 0.264 C8 C9 #9 C10 #10 H102 1 1 1 5 0 -60.470 0.000 0.639 -0.630 0.264 C8 C9 #9 C10 #10 H103 1 1 1 5 0 60.065 0.006 0.639 -0.630 0.264 C9 C8 #8 C7 #7 H71 1 1 1 5 0 -174.117 0.001 0.639 -0.630 0.264 C9 C8 #8 C7 #7 H72 1 1 1 5 0 -54.125 0.099 0.639 -0.630 0.264 C10 C9 #9 C8 #8 H81 1 1 1 5 0 -60.968 -0.007 0.639 -0.630 0.264 C10 C9 #9 C8 #8 H82 1 1 1 5 0 55.459 0.077 0.639 -0.630 0.264 H2 C2 #2 C3 #3 H3 5 37 37 5 0 -0.133 0.000 0.000 7.000 0.000 H3 C3 #3 C4 #4 H4 5 37 37 5 0 -0.082 0.000 0.000 7.000 0.000 H4 C4 #4 C5 #5 H5 5 37 37 5 0 0.009 0.000 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 -0.088 0.000 0.000 7.000 0.000 H71 C7 #7 C8 #8 H81 5 1 1 5 0 62.992 -0.892 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H82 5 1 1 5 0 -53.378 -0.657 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H81 5 1 1 5 0 -177.016 -0.002 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H82 5 1 1 5 0 66.614 -0.960 0.284 -1.386 0.314 H81 C8 #8 C9 #9 H91 5 1 1 5 0 177.954 -0.001 0.284 -1.386 0.314 H81 C8 #8 C9 #9 H92 5 1 1 5 0 59.732 -0.820 0.284 -1.386 0.314 H82 C8 #8 C9 #9 H91 5 1 1 5 0 -65.619 -0.942 0.284 -1.386 0.314 H82 C8 #8 C9 #9 H92 5 1 1 5 0 176.159 -0.003 0.284 -1.386 0.314 H91 C9 #9 C10 #10 H101 5 1 1 5 0 -58.647 -0.794 0.284 -1.386 0.314 H91 C9 #9 C10 #10 H102 5 1 1 5 0 61.079 -0.851 0.284 -1.386 0.314 H91 C9 #9 C10 #10 H103 5 1 1 5 0 -178.386 0.000 0.284 -1.386 0.314 H92 C9 #9 C10 #10 H101 5 1 1 5 0 58.160 -0.783 0.284 -1.386 0.314 H92 C9 #9 C10 #10 H102 5 1 1 5 0 177.886 -0.001 0.284 -1.386 0.314 H92 C9 #9 C10 #10 H103 5 1 1 5 0 -61.579 -0.862 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -7.2939 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 38.003 19.043 39.150 -20.107 26.265 -7.305 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.762 2.456 3.803 -1.346 2.789 3.975 0.064 C5 #5 C2 #2 2.751 4.602 6.649 -2.046 -2.814 4.193 0.068 C6 #6 C3 #3 2.752 4.592 6.635 -2.043 -2.813 4.193 0.068 C7 #7 C3 #3 3.741 -0.038 0.194 -0.232 -4.809 4.075 0.067 C7 #7 C4 #4 4.246 -0.062 0.039 -0.102 -5.659 4.075 0.067 C7 #7 C5 #5 3.743 -0.039 0.193 -0.232 -4.806 4.075 0.067 C8 #8 C2 #2 3.163 0.641 1.329 -0.688 0.000 4.075 0.067 C8 #8 C3 #3 4.419 -0.055 0.023 -0.078 0.000 4.075 0.067 C8 #8 C5 #5 4.588 -0.047 0.014 -0.061 0.000 4.075 0.067 C8 #8 C6 #6 3.391 0.181 0.620 -0.439 0.000 4.075 0.067 C9 #9 N1 #1 3.075 0.361 0.918 -0.557 0.000 3.819 0.068 C9 #9 C2 #2 3.944 -0.064 0.101 -0.165 0.000 4.075 0.067 C9 #9 C5 #5 4.539 -0.049 0.016 -0.066 0.000 4.075 0.067 C9 #9 C6 #6 3.445 0.122 0.518 -0.397 0.000 4.075 0.067 C10 #10 C7 #7 3.891 -0.068 0.079 -0.147 0.000 3.938 0.068 H2 #11 C4 #4 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H2 #11 C5 #5 3.837 -0.024 0.021 -0.046 -1.922 3.793 0.025 H2 #11 C6 #6 3.319 0.011 0.128 -0.117 2.340 3.793 0.025 H2 #11 C7 #7 2.612 0.660 1.106 -0.446 6.849 3.599 0.028 H2 #11 C8 #8 3.096 0.029 0.179 -0.150 0.000 3.599 0.028 H3 #12 N1 #1 3.369 -0.033 0.038 -0.071 -2.295 3.409 0.033 H3 #12 C5 #5 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025 H3 #12 C6 #6 3.840 -0.024 0.021 -0.045 2.702 3.793 0.025 H3 #12 H2 #11 2.510 0.040 0.168 -0.129 2.189 2.970 0.022 H4 #13 C2 #2 3.390 -0.003 0.099 -0.102 2.291 3.793 0.025 H4 #13 C6 #6 3.391 -0.003 0.099 -0.102 2.291 3.793 0.025 H4 #13 H3 #12 2.486 0.051 0.188 -0.137 2.209 2.970 0.022 H5 #14 N1 #1 3.368 -0.033 0.038 -0.071 -2.295 3.409 0.033 H5 #14 C2 #2 3.839 -0.024 0.021 -0.045 2.702 3.793 0.025 H5 #14 C3 #3 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025 H5 #14 H4 #13 2.486 0.051 0.188 -0.137 2.209 2.970 0.022 H6 #15 C2 #2 3.320 0.010 0.127 -0.117 2.339 3.793 0.025 H6 #15 C3 #3 3.838 -0.024 0.021 -0.046 -1.922 3.793 0.025 H6 #15 C4 #4 3.395 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #15 C7 #7 2.620 0.634 1.071 -0.437 6.827 3.599 0.028 H6 #15 C8 #8 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 H6 #15 C9 #9 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H6 #15 H5 #14 2.508 0.040 0.170 -0.129 2.190 2.970 0.022 H71 #16 C2 #2 2.603 1.073 1.632 -0.558 0.000 3.793 0.025 H71 #16 C3 #3 3.945 -0.023 0.015 -0.038 0.000 3.793 0.025 H71 #16 C6 #6 3.220 0.040 0.182 -0.143 0.000 3.793 0.025 H71 #16 C9 #9 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H71 #16 H2 #11 2.412 0.098 0.265 -0.167 0.000 2.970 0.022 H72 #17 C2 #2 3.318 0.011 0.128 -0.117 0.000 3.793 0.025 H72 #17 C5 #5 3.920 -0.024 0.016 -0.040 0.000 3.793 0.025 H72 #17 C6 #6 2.542 1.360 2.008 -0.648 0.000 3.793 0.025 H72 #17 C9 #9 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H72 #17 H6 #15 2.259 0.277 0.531 -0.254 0.000 2.970 0.022 H81 #18 N1 #1 2.701 0.229 0.526 -0.297 0.000 3.409 0.033 H81 #18 C2 #2 2.894 0.303 0.586 -0.283 0.000 3.793 0.025 H81 #18 C6 #6 3.787 -0.025 0.025 -0.050 0.000 3.793 0.025 H81 #18 C10 #10 2.766 0.312 0.621 -0.309 0.000 3.599 0.028 H81 #18 H2 #11 2.588 0.012 0.118 -0.106 0.000 2.970 0.022 H81 #18 H71 #16 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H81 #18 H72 #17 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022 H82 #19 N1 #1 3.408 -0.033 0.033 -0.066 0.000 3.409 0.033 H82 #19 C10 #10 2.715 0.404 0.752 -0.348 0.000 3.599 0.028 H82 #19 H71 #16 2.440 0.077 0.232 -0.155 0.000 2.970 0.022 H82 #19 H72 #17 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H91 #20 N1 #1 3.418 -0.033 0.032 -0.064 0.000 3.409 0.033 H91 #20 C6 #6 3.511 -0.016 0.065 -0.081 0.000 3.793 0.025 H91 #20 C7 #7 2.760 0.322 0.636 -0.313 0.000 3.599 0.028 H91 #20 H6 #15 3.031 -0.021 0.017 -0.038 0.000 2.970 0.022 H91 #20 H72 #17 2.542 0.027 0.146 -0.119 0.000 2.970 0.022 H91 #20 H81 #18 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H91 #20 H82 #19 2.522 0.035 0.160 -0.125 0.000 2.970 0.022 H92 #21 N1 #1 2.790 0.128 0.369 -0.241 0.000 3.409 0.033 H92 #21 C2 #2 3.561 -0.020 0.054 -0.074 0.000 3.793 0.025 H92 #21 C5 #5 3.773 -0.025 0.026 -0.051 0.000 3.793 0.025 H92 #21 C6 #6 2.915 0.274 0.544 -0.271 0.000 3.793 0.025 H92 #21 C7 #7 2.834 0.217 0.481 -0.264 0.000 3.599 0.028 H92 #21 H6 #15 2.935 -0.022 0.025 -0.047 0.000 2.970 0.022 H92 #21 H81 #18 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H92 #21 H82 #19 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H101 #22 C8 #8 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H101 #22 H91 #20 2.474 0.057 0.198 -0.141 0.000 2.970 0.022 H101 #22 H92 #21 2.464 0.063 0.209 -0.145 0.000 2.970 0.022 H102 #23 C8 #8 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H102 #23 H81 #18 3.141 -0.019 0.010 -0.030 0.000 2.970 0.022 H102 #23 H82 #19 2.524 0.034 0.158 -0.124 0.000 2.970 0.022 H102 #23 H91 #20 2.502 0.043 0.175 -0.132 0.000 2.970 0.022 H102 #23 H92 #21 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H103 #24 C8 #8 2.779 0.291 0.591 -0.300 0.000 3.599 0.028 H103 #24 H81 #18 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H103 #24 H82 #19 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H103 #24 H91 #20 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H103 #24 H92 #21 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9-NITRO-7-TRIFLUOROMETHYLPYRIDO(1,2-A)BENZIMIDAZOLE (AT 123 981051412 New Structure Name/Conformational Index: FAXVIJ RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 20 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 20 SUBRING 2 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 C=C C4 #4 C=C C41 #5 C5A N5 #6 N5B C51 #7 C5B C6 #8 CB C7 #9 CB C71 #10 CR F1 #11 F F2 #12 F F3 #13 F C8 #14 CB C9 #15 CB N9 #16 NO2 O91 #17 O2N O92 #18 O2N C91 #19 C5A N10 #20 NPYL H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H6 #25 HC H8 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 2 C4 #4 2 C41 #5 63 N5 #6 66 C51 #7 64 C6 #8 37 C7 #9 37 C71 #10 1 F1 #11 11 F2 #12 11 F3 #13 11 C8 #14 37 C9 #15 37 N9 #16 45 O91 #17 32 O92 #18 32 C91 #19 63 N10 #20 39 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H6 #25 5 H8 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C41 #5 0.000 N5 #6 0.000 C51 #7 0.000 C6 #8 0.000 C7 #9 0.000 C71 #10 0.000 F1 #11 0.000 F2 #12 0.000 F3 #13 0.000 C8 #14 0.000 C9 #15 0.000 N9 #16 0.000 O91 #17 0.000 O92 #18 0.000 C91 #19 0.000 N10 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H6 #25 0.000 H8 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.181 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.105 C41 #5 0.142 N5 #6 -0.565 C51 #7 0.227 C6 #8 -0.150 C7 #9 -0.143 C71 #10 1.164 F1 #11 -0.340 F2 #12 -0.340 F3 #13 -0.340 C8 #14 -0.150 C9 #15 0.133 N9 #16 0.907 O91 #17 -0.520 O92 #18 -0.520 C91 #19 -0.152 N10 #20 0.334 H1 #21 0.150 H2 #22 0.150 H3 #23 0.150 H4 #24 0.150 H6 #25 0.150 H8 #26 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 67.72319 Bond Stretching 4.17290 Angle Bending 6.11071 Out-of-Plane Bending 0.01240 Stretch-Bend -0.82257 Bond Torsion Rotatable Bonds 5.92399 Ring Bonds 0.71568 Total Torsion 6.63966 Nonbonded vdW Repulsion 60.49596 vdW Attraction -31.10244 Net vdW 29.39352 Electrostatic 22.21657 RMS gradient = 3.37E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.344 1.333 0.011 0.081 9.505 C1 #1 N10 #20 2 39 1 1.399 1.368 0.031 0.405 6.164 C1 #1 H1 #21 2 5 0 1.080 1.083 -0.003 0.002 5.170 C2 #2 C3 #3 2 2 1 1.451 1.430 0.021 0.165 5.310 C2 #2 H2 #22 2 5 0 1.085 1.083 0.002 0.002 5.170 C3 #3 C4 #4 2 2 0 1.346 1.333 0.013 0.105 9.505 C3 #3 H3 #23 2 5 0 1.086 1.083 0.003 0.004 5.170 C4 #4 C41 #5 2 63 1 1.424 1.400 0.024 0.237 6.030 C4 #4 H4 #24 2 5 0 1.084 1.083 0.001 0.001 5.170 C41 #5 N5 #6 63 66 0 1.313 1.313 0.000 0.000 8.326 C41 #5 N10 #20 63 39 0 1.398 1.364 0.034 0.490 6.301 N5 #6 C51 #7 66 64 0 1.366 1.369 -0.003 0.003 4.456 C51 #7 C6 #8 64 37 0 1.406 1.379 0.027 0.303 6.161 C51 #7 C91 #19 64 63 0 1.396 1.377 0.019 0.185 7.118 C6 #8 C7 #9 37 37 0 1.405 1.374 0.031 0.365 5.573 C6 #8 H6 #25 37 5 0 1.088 1.084 0.004 0.007 5.306 C7 #9 C71 #10 37 1 0 1.510 1.486 0.024 0.197 4.957 C7 #9 C8 #14 37 37 0 1.402 1.374 0.028 0.290 5.573 C71 #10 F1 #11 1 11 0 1.360 1.360 0.000 0.000 6.011 C71 #10 F2 #12 1 11 0 1.362 1.360 0.002 0.001 6.011 C71 #10 F3 #13 1 11 0 1.360 1.360 0.000 0.000 6.011 C8 #14 C9 #15 37 37 0 1.409 1.374 0.035 0.468 5.573 C8 #14 H8 #26 37 5 0 1.092 1.084 0.008 0.026 5.306 C9 #15 N9 #16 37 45 0 1.449 1.431 0.018 0.107 4.705 C9 #15 C91 #19 37 63 0 1.406 1.372 0.034 0.470 6.095 N9 #16 O91 #17 45 32 0 1.237 1.233 0.004 0.010 9.420 N9 #16 O92 #18 45 32 0 1.237 1.233 0.004 0.009 9.420 C91 #19 N10 #20 63 39 0 1.388 1.364 0.024 0.241 6.301 TOTAL BOND STRAIN ENERGY = 4.1729 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N10 2 2 39 1 119.773 122.360 -2.587 0.146 0.976 C2 C1 #1 H1 2 2 5 0 121.123 121.004 0.119 0.000 0.535 N10 C1 #1 H1 39 2 5 1 119.104 115.724 3.380 0.160 0.655 C1 C2 #2 C3 2 2 2 1 119.190 121.550 -2.360 0.093 0.747 C1 C2 #2 H2 2 2 5 0 121.844 121.004 0.840 0.008 0.535 C3 C2 #2 H2 2 2 5 1 118.966 118.442 0.524 0.003 0.463 C2 C3 #3 C4 2 2 2 1 121.275 121.550 -0.275 0.001 0.747 C2 C3 #3 H3 2 2 5 1 117.999 118.442 -0.443 0.002 0.463 C4 C3 #3 H3 2 2 5 0 120.726 121.004 -0.278 0.001 0.535 C3 C4 #4 C41 2 2 63 1 119.908 118.277 1.631 0.055 0.948 C3 C4 #4 H4 2 2 5 0 121.581 121.004 0.577 0.004 0.535 C41 C4 #4 H4 63 2 5 1 118.510 120.000 -1.490 0.027 0.550 C4 C41 #5 N5 2 63 66 1 130.257 132.383 -2.126 0.083 0.828 C4 C41 #5 N10 2 63 39 1 117.763 117.864 -0.101 0.000 1.027 N5 C41 #5 N10 66 63 39 0 111.975 110.865 1.110 0.027 1.012 C41 N5 #6 C51 63 66 64 0 105.348 103.779 1.569 0.064 1.206 N5 C51 #7 C6 66 64 37 0 127.899 130.337 -2.438 0.112 0.845 N5 C51 #7 C91 66 64 63 0 111.813 111.621 0.192 0.001 1.038 C6 C51 #7 C91 37 64 63 0 120.288 117.966 2.322 0.105 0.906 C51 C6 #8 C7 64 37 37 0 120.094 112.567 7.527 0.498 0.423 C51 C6 #8 H6 64 37 5 0 118.856 121.446 -2.590 0.078 0.523 C7 C6 #8 H6 37 37 5 0 121.050 120.571 0.479 0.003 0.563 C6 C7 #9 C71 37 37 1 0 120.122 120.419 -0.297 0.002 0.803 C6 C7 #9 C8 37 37 37 0 119.162 119.977 -0.815 0.010 0.669 C71 C7 #9 C8 1 37 37 0 120.698 120.419 0.279 0.001 0.803 C7 C71 #10 F1 37 1 11 0 113.208 112.278 0.930 0.022 1.151 C7 C71 #10 F2 37 1 11 0 112.675 112.278 0.397 0.004 1.151 C7 C71 #10 F3 37 1 11 0 112.162 112.278 -0.116 0.000 1.151 F1 C71 #10 F2 11 1 11 0 105.922 106.081 -0.159 0.001 1.638 F1 C71 #10 F3 11 1 11 0 106.248 106.081 0.167 0.001 1.638 F2 C71 #10 F3 11 1 11 0 106.065 106.081 -0.016 0.000 1.638 C7 C8 #14 C9 37 37 37 0 121.184 119.977 1.207 0.021 0.669 C7 C8 #14 H8 37 37 5 0 119.247 120.571 -1.324 0.022 0.563 C9 C8 #14 H8 37 37 5 0 119.567 120.571 -1.004 0.013 0.563 C8 C9 #15 N9 37 37 45 0 116.746 112.337 4.409 0.460 1.114 C8 C9 #15 C91 37 37 63 0 118.891 111.243 7.648 0.580 0.478 N9 C9 #15 C91 45 37 63 0 124.355 116.781 7.574 1.228 1.031 C9 N9 #16 O91 37 45 32 0 117.061 117.857 -0.796 0.018 1.298 C9 N9 #16 O92 37 45 32 0 117.002 117.857 -0.855 0.021 1.298 O91 N9 #16 O92 32 45 32 0 125.934 128.036 -2.102 0.144 1.467 C51 C91 #19 C9 64 63 37 0 120.369 122.881 -2.512 0.096 0.679 C51 C91 #19 N10 64 63 39 0 104.295 107.255 -2.960 0.159 0.813 C9 C91 #19 N10 37 63 39 0 135.328 132.046 3.282 0.233 1.011 C1 N10 #20 C41 2 39 63 1 122.071 130.275 -8.204 1.338 0.858 C1 N10 #20 C91 2 39 63 1 131.383 130.275 1.108 0.023 0.858 C41 N10 #20 C91 63 39 63 0 106.536 109.599 -3.063 0.242 1.152 TOTAL ANGLE STRAIN ENERGY = 6.1107 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N10 2 2 39 2 119.773 -2.587 0.011 -0.021 0.300 N10 C1 #1 C2 39 2 2 2 119.773 -2.587 0.031 -0.061 0.300 C2 C1 #1 H1 2 2 5 0 121.123 0.119 0.011 0.001 0.207 H1 C1 #1 C2 5 2 2 0 121.123 0.119 -0.003 0.000 0.157 N10 C1 #1 H1 39 2 5 2 119.104 3.380 0.031 0.079 0.300 H1 C1 #1 N10 5 2 39 2 119.104 3.380 -0.003 -0.002 0.100 C1 C2 #2 C3 2 2 2 1 119.190 -2.360 0.011 -0.014 0.219 C3 C2 #2 C1 2 2 2 1 119.190 -2.360 0.021 -0.031 0.250 C1 C2 #2 H2 2 2 5 0 121.844 0.840 0.011 0.005 0.207 H2 C2 #2 C1 5 2 2 0 121.844 0.840 0.002 0.001 0.157 C3 C2 #2 H2 2 2 5 1 118.966 0.524 0.021 0.007 0.267 H2 C2 #2 C3 5 2 2 1 118.966 0.524 0.002 0.000 0.159 C2 C3 #3 C4 2 2 2 1 121.275 -0.275 0.021 -0.004 0.250 C4 C3 #3 C2 2 2 2 1 121.275 -0.275 0.013 -0.002 0.219 C2 C3 #3 H3 2 2 5 1 117.999 -0.443 0.021 -0.006 0.267 H3 C3 #3 C2 5 2 2 1 117.999 -0.443 0.003 -0.001 0.159 C4 C3 #3 H3 2 2 5 0 120.726 -0.278 0.013 -0.002 0.207 H3 C3 #3 C4 5 2 2 0 120.726 -0.278 0.003 0.000 0.157 C3 C4 #4 C41 2 2 63 2 119.908 1.631 0.013 0.015 0.300 C41 C4 #4 C3 63 2 2 2 119.908 1.631 0.024 0.029 0.300 C3 C4 #4 H4 2 2 5 0 121.581 0.577 0.013 0.004 0.207 H4 C4 #4 C3 5 2 2 0 121.581 0.577 0.001 0.000 0.157 C41 C4 #4 H4 63 2 5 2 118.510 -1.490 0.024 -0.027 0.300 H4 C4 #4 C41 5 2 63 2 118.510 -1.490 0.001 0.000 0.100 C4 C41 #5 N5 2 63 66 1 130.257 -2.126 0.024 -0.038 0.300 N5 C41 #5 C4 66 63 2 1 130.257 -2.126 0.000 -0.001 0.300 C4 C41 #5 N10 2 63 39 1 117.763 -0.101 0.024 -0.002 0.300 N10 C41 #5 C4 39 63 2 1 117.763 -0.101 0.034 -0.003 0.300 N5 C41 #5 N10 66 63 39 0 111.975 1.110 0.000 0.001 0.525 N10 C41 #5 N5 39 63 66 0 111.975 1.110 0.034 0.041 0.436 C41 N5 #6 C51 63 66 64 0 105.348 1.569 0.000 0.000 0.213 C51 N5 #6 C41 64 66 63 0 105.348 1.569 -0.003 0.002 -0.173 N5 C51 #7 C6 66 64 37 0 127.899 -2.438 -0.003 0.006 0.300 C6 C51 #7 N5 37 64 66 0 127.899 -2.438 0.027 -0.049 0.300 N5 C51 #7 C91 66 64 63 0 111.813 0.192 -0.003 0.000 0.078 C91 C51 #7 N5 63 64 66 0 111.813 0.192 0.019 0.002 0.171 C6 C51 #7 C91 37 64 63 0 120.288 2.322 0.027 0.009 0.059 C91 C51 #7 C6 63 64 37 0 120.288 2.322 0.019 0.034 0.299 C51 C6 #8 C7 64 37 37 0 120.094 7.527 0.027 -0.116 -0.229 C7 C6 #8 C51 37 37 64 0 120.094 7.527 0.031 -0.135 -0.229 C51 C6 #8 H6 64 37 5 0 118.856 -2.590 0.027 -0.064 0.364 H6 C6 #8 C51 5 37 64 0 118.856 -2.590 0.004 -0.005 0.167 C7 C6 #8 H6 37 37 5 0 121.050 0.479 0.031 0.009 0.250 H6 C6 #8 C7 5 37 37 0 121.050 0.479 0.004 0.001 0.279 C6 C7 #9 C71 37 37 1 0 120.122 -0.297 0.031 -0.007 0.311 C71 C7 #9 C6 1 37 37 0 120.122 -0.297 0.024 -0.009 0.485 C6 C7 #9 C8 37 37 37 0 119.162 -0.815 0.031 0.026 -0.411 C8 C7 #9 C6 37 37 37 0 119.162 -0.815 0.028 0.023 -0.411 C71 C7 #9 C8 1 37 37 0 120.698 0.279 0.024 0.008 0.485 C8 C7 #9 C71 37 37 1 0 120.698 0.279 0.028 0.006 0.311 C7 C71 #10 F1 37 1 11 0 113.208 0.930 0.024 0.017 0.300 F1 C71 #10 C7 11 1 37 0 113.208 0.930 0.000 0.000 0.300 C7 C71 #10 F2 37 1 11 0 112.675 0.397 0.024 0.007 0.300 F2 C71 #10 C7 11 1 37 0 112.675 0.397 0.002 0.000 0.300 C7 C71 #10 F3 37 1 11 0 112.162 -0.116 0.024 -0.002 0.300 F3 C71 #10 C7 11 1 37 0 112.162 -0.116 0.000 0.000 0.300 F1 C71 #10 F2 11 1 11 0 105.922 -0.159 0.000 0.000 0.586 F2 C71 #10 F1 11 1 11 0 105.922 -0.159 0.002 0.000 0.586 F1 C71 #10 F3 11 1 11 0 106.248 0.167 0.000 0.000 0.586 F3 C71 #10 F1 11 1 11 0 106.248 0.167 0.000 0.000 0.586 F2 C71 #10 F3 11 1 11 0 106.065 -0.016 0.002 0.000 0.586 F3 C71 #10 F2 11 1 11 0 106.065 -0.016 0.000 0.000 0.586 C7 C8 #14 C9 37 37 37 0 121.184 1.207 0.028 -0.034 -0.411 C9 C8 #14 C7 37 37 37 0 121.184 1.207 0.035 -0.044 -0.411 C7 C8 #14 H8 37 37 5 0 119.247 -1.324 0.028 -0.023 0.250 H8 C8 #14 C7 5 37 37 0 119.247 -1.324 0.008 -0.008 0.279 C9 C8 #14 H8 37 37 5 0 119.567 -1.004 0.035 -0.022 0.250 H8 C8 #14 C9 5 37 37 0 119.567 -1.004 0.008 -0.006 0.279 C8 C9 #15 N9 37 37 45 0 116.746 4.409 0.035 0.118 0.300 N9 C9 #15 C8 45 37 37 0 116.746 4.409 0.018 0.060 0.300 C8 C9 #15 C91 37 37 63 0 118.891 7.648 0.035 -0.118 -0.173 C91 C9 #15 C8 63 37 37 0 118.891 7.648 0.034 -0.140 -0.215 N9 C9 #15 C91 45 37 63 0 124.355 7.574 0.018 0.103 0.300 C91 C9 #15 N9 63 37 45 0 124.355 7.574 0.034 0.193 0.300 C9 N9 #16 O91 37 45 32 0 117.061 -0.796 0.018 -0.011 0.300 O91 N9 #16 C9 32 45 37 0 117.061 -0.796 0.004 -0.002 0.300 C9 N9 #16 O92 37 45 32 0 117.002 -0.855 0.018 -0.012 0.300 O92 N9 #16 C9 32 45 37 0 117.002 -0.855 0.004 -0.002 0.300 O91 N9 #16 O92 32 45 32 0 125.934 -2.102 0.004 -0.006 0.300 O92 N9 #16 O91 32 45 32 0 125.934 -2.102 0.004 -0.006 0.300 C51 C91 #19 C9 64 63 37 0 120.369 -2.512 0.019 -0.061 0.497 C9 C91 #19 C51 37 63 64 0 120.369 -2.512 0.034 0.010 -0.045 C51 C91 #19 N10 64 63 39 0 104.295 -2.960 0.019 -0.059 0.409 N10 C91 #19 C51 39 63 64 0 104.295 -2.960 0.024 -0.074 0.422 C9 C91 #19 N10 37 63 39 0 135.328 3.282 0.034 0.050 0.178 N10 C91 #19 C9 39 63 37 0 135.328 3.282 0.024 0.102 0.523 C1 N10 #20 C41 2 39 63 1 122.071 -8.204 0.031 -0.193 0.300 C41 N10 #20 C1 63 39 2 1 122.071 -8.204 0.034 -0.210 0.300 C1 N10 #20 C91 2 39 63 1 131.383 1.108 0.031 0.026 0.300 C91 N10 #20 C1 63 39 2 1 131.383 1.108 0.024 0.020 0.300 C41 N10 #20 C91 63 39 63 0 106.536 -3.063 0.034 -0.123 0.469 C91 N10 #20 C41 63 39 63 0 106.536 -3.063 0.024 -0.085 0.469 TOTAL STRETCH-BEND STRAIN ENERGY = -0.8226 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N10 H1 #21 2 2 39 5 0.223 0.000 0.020 C2 C1 H1 N10 #20 2 2 5 39 -0.227 0.000 0.020 N10 C1 H1 C2 #2 39 2 5 2 0.222 0.000 0.020 C1 C2 C3 H2 #22 2 2 2 5 0.000 0.000 0.013 C1 C2 H2 C3 #3 2 2 5 2 0.000 0.000 0.013 C3 C2 H2 C1 #1 2 2 5 2 0.000 0.000 0.013 C2 C3 C4 H3 #23 2 2 2 5 -0.129 0.000 0.013 C2 C3 H3 C4 #4 2 2 5 2 0.125 0.000 0.013 C4 C3 H3 C2 #2 2 2 5 2 -0.128 0.000 0.013 C3 C4 C41 H4 #24 2 2 63 5 -0.123 0.000 0.013 C3 C4 H4 C41 #5 2 2 5 63 0.125 0.000 0.013 C41 C4 H4 C3 #3 63 2 5 2 -0.121 0.000 0.013 C4 C41 N5 N10 #20 2 63 66 39 0.800 0.001 0.050 C4 C41 N10 N5 #6 2 63 39 66 -0.690 0.001 0.050 N5 C41 N10 C4 #4 66 63 39 2 0.658 0.000 0.050 N5 C51 C6 C91 #19 66 64 37 63 0.000 0.000 0.040 N5 C51 C91 C6 #8 66 64 63 37 0.000 0.000 0.040 C6 C51 C91 N5 #6 37 64 63 66 0.000 0.000 0.040 C51 C6 C7 H6 #25 64 37 37 5 -0.093 0.000 0.012 C51 C6 H6 C7 #9 64 37 5 37 0.092 0.000 0.012 C7 C6 H6 C51 #7 37 37 5 64 -0.094 0.000 0.012 C6 C7 C71 C8 #14 37 37 1 37 1.337 0.002 0.040 C6 C7 C8 C71 #10 37 37 37 1 -1.324 0.002 0.040 C71 C7 C8 C6 #8 1 37 37 37 1.345 0.002 0.040 C7 C8 C9 H8 #26 37 37 37 5 0.428 0.000 0.015 C7 C8 H8 C9 #15 37 37 5 37 -0.420 0.000 0.015 C9 C8 H8 C7 #9 37 37 5 37 0.421 0.000 0.015 C8 C9 N9 C91 #19 37 37 45 63 -0.867 0.001 0.035 C8 C9 C91 N9 #16 37 37 63 45 0.885 0.001 0.035 N9 C9 C91 C8 #14 45 37 63 37 -0.938 0.001 0.035 C9 N9 O91 O92 #18 37 45 32 32 -0.457 0.001 0.150 C9 N9 O92 O91 #17 37 45 32 32 0.457 0.001 0.150 O91 N9 O92 C9 #15 32 45 32 37 -0.503 0.001 0.150 C51 C91 C9 N10 #20 64 63 37 39 0.821 0.000 0.010 C51 C91 N10 C9 #15 64 63 39 37 -0.731 0.000 0.010 C9 C91 N10 C51 #7 37 63 39 64 1.008 0.000 0.010 C1 N10 C41 C91 #19 2 39 63 63 0.940 0.000 0.020 C1 N10 C91 C41 #5 2 39 63 63 -1.062 0.000 0.020 C41 N10 C91 C1 #1 63 39 63 2 0.831 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0124 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 2 2 2 2 1 0.625 0.971 0.094 1.621 0.877 C1 C2 #2 C3 #3 H3 2 2 2 5 1 -179.521 0.000 0.317 1.421 -0.870 C1 N10 #20 C41 #5 C4 2 39 63 2 0 1.700 0.004 0.000 4.000 0.000 C1 N10 #20 C41 #5 N5 2 39 63 66 0 -177.556 0.007 0.000 4.000 0.000 C1 N10 #20 C91 #19 C51 2 39 63 64 0 177.117 0.010 0.000 4.000 0.000 C1 N10 #20 C91 #19 C9 2 39 63 37 0 -1.843 0.004 0.000 4.000 0.000 C2 C1 #1 N10 #20 C41 2 2 39 63 1 -1.207 0.003 0.000 6.000 0.000 C2 C1 #1 N10 #20 C91 2 2 39 63 1 -179.954 0.000 0.000 6.000 0.000 C2 C3 #3 C4 #4 C41 2 2 2 63 0 -0.101 0.000 0.000 12.000 0.000 C2 C3 #3 C4 #4 H4 2 2 2 5 0 179.754 0.000 0.000 12.000 0.000 C3 C2 #2 C1 #1 N10 2 2 2 39 0 0.023 0.000 0.000 12.000 0.000 C3 C2 #2 C1 #1 H1 2 2 2 5 0 -179.716 0.000 0.000 12.000 0.000 C3 C4 #4 C41 #5 N5 2 2 63 66 1 178.072 0.002 0.000 1.800 0.000 C3 C4 #4 C41 #5 N10 2 2 63 39 1 -1.024 0.001 0.000 1.800 0.000 C4 C3 #3 C2 #2 H2 2 2 2 5 1 -179.358 0.000 0.317 1.421 -0.870 C4 C41 #5 N5 #6 C51 2 63 66 64 0 -179.586 0.000 0.000 7.000 0.000 C4 C41 #5 N10 #20 C91 2 63 39 63 0 -179.281 0.001 0.000 4.000 0.000 C41 C4 #4 C3 #3 H3 63 2 2 5 0 -179.951 0.000 0.000 12.000 0.000 C41 N5 #6 C51 #7 C6 63 66 64 37 0 179.218 0.001 0.000 7.000 0.000 C41 N5 #6 C51 #7 C91 63 66 64 63 0 -0.752 0.001 0.000 7.000 0.000 C41 N10 #20 C1 #1 H1 63 39 2 5 1 178.537 0.004 0.000 6.000 0.000 C41 N10 #20 C91 #19 C51 63 39 63 64 0 -1.775 0.004 0.000 4.000 0.000 C41 N10 #20 C91 #19 C9 63 39 63 37 0 179.265 0.001 0.000 4.000 0.000 N5 C41 #5 C4 #4 H4 66 63 2 5 1 -1.788 0.002 0.000 1.800 0.000 N5 C41 #5 N10 #20 C91 66 63 39 63 0 1.463 0.003 0.000 4.000 0.000 N5 C51 #7 C6 #8 C7 66 64 37 37 0 179.787 0.000 0.000 7.000 0.000 N5 C51 #7 C6 #8 H6 66 64 37 5 0 -0.320 0.000 0.000 7.000 0.000 N5 C51 #7 C91 #19 C9 66 64 63 37 0 -179.231 0.001 0.000 7.000 0.000 N5 C51 #7 C91 #19 N10 66 64 63 39 0 1.616 0.006 0.000 7.000 0.000 C51 N5 #6 C41 #5 N10 64 66 63 39 0 -0.449 0.000 0.000 7.000 0.000 C51 C6 #8 C7 #9 C71 64 37 37 1 0 178.638 0.004 0.000 7.000 0.000 C51 C6 #8 C7 #9 C8 64 37 37 37 0 0.169 0.000 0.000 7.000 0.000 C51 C91 #19 C9 #15 C8 64 63 37 37 0 -1.250 0.003 0.000 7.000 0.000 C51 C91 #19 C9 #15 N9 64 63 37 45 0 177.678 0.011 0.000 7.000 0.000 C6 C51 #7 C91 #19 C9 37 64 63 37 0 0.796 0.001 0.000 7.000 0.000 C6 C51 #7 C91 #19 N10 37 64 63 39 0 -178.356 0.006 0.000 7.000 0.000 C6 C7 #9 C71 #10 F1 37 37 1 11 0 30.390 0.098 0.000 0.000 0.200 C6 C7 #9 C71 #10 F2 37 37 1 11 0 150.564 0.097 0.000 0.000 0.200 C6 C7 #9 C71 #10 F3 37 37 1 11 0 -89.832 0.099 0.000 0.000 0.200 C6 C7 #9 C8 #14 C9 37 37 37 37 0 -0.650 0.001 0.000 7.000 0.000 C6 C7 #9 C8 #14 H8 37 37 37 5 0 179.841 0.000 0.000 7.000 0.000 C7 C6 #8 C51 #7 C91 37 37 64 63 0 -0.245 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 N9 37 37 37 45 0 -177.824 0.010 0.000 7.000 0.000 C7 C8 #14 C9 #15 C91 37 37 37 63 0 1.186 0.003 0.000 7.000 0.000 C71 C7 #9 C6 #8 H6 1 37 37 5 0 -1.253 0.003 0.000 7.000 0.000 C71 C7 #9 C8 #14 C9 1 37 37 37 0 -179.110 0.002 0.000 7.000 0.000 C71 C7 #9 C8 #14 H8 1 37 37 5 0 1.381 0.004 0.000 7.000 0.000 F1 C71 #10 C7 #9 C8 11 1 37 37 0 -151.165 0.094 0.000 0.000 0.200 F2 C71 #10 C7 #9 C8 11 1 37 37 0 -30.991 0.095 0.000 0.000 0.200 F3 C71 #10 C7 #9 C8 11 1 37 37 0 88.613 0.093 0.000 0.000 0.200 C8 C7 #9 C6 #8 H6 37 37 37 5 0 -179.722 0.000 0.000 7.000 0.000 C8 C9 #15 N9 #16 O91 37 37 45 32 0 -59.800 1.345 0.000 1.800 0.000 C8 C9 #15 N9 #16 O92 37 37 45 32 0 119.687 1.358 0.000 1.800 0.000 C8 C9 #15 C91 #19 N10 37 37 63 39 0 177.581 0.012 0.000 7.000 0.000 N9 C9 #15 C8 #14 H8 45 37 37 5 0 1.684 0.006 0.000 7.000 0.000 N9 C9 #15 C91 #19 N10 45 37 63 39 0 -3.490 0.026 0.000 7.000 0.000 O91 N9 #16 C9 #15 C91 32 45 37 63 0 121.250 1.316 0.000 1.800 0.000 O92 N9 #16 C9 #15 C91 32 45 37 63 0 -59.262 1.330 0.000 1.800 0.000 C91 C51 #7 C6 #8 H6 63 64 37 5 0 179.648 0.000 0.000 7.000 0.000 C91 C9 #15 C8 #14 H8 63 37 37 5 0 -179.306 0.001 0.000 7.000 0.000 C91 N10 #20 C1 #1 H1 63 39 2 5 1 -0.210 0.000 0.000 6.000 0.000 N10 C1 #1 C2 #2 H2 39 2 2 5 0 -179.995 0.000 0.000 12.000 0.000 N10 C41 #5 C4 #4 H4 39 63 2 5 1 179.116 0.000 0.000 1.800 0.000 H1 C1 #1 C2 #2 H2 5 2 2 5 0 0.266 0.000 0.000 12.000 0.000 H2 C2 #2 C3 #3 H3 5 2 2 5 1 0.497 -0.406 -0.406 1.767 0.000 H3 C3 #3 C4 #4 H4 5 2 2 5 0 -0.096 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.6397 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 57.534 29.394 60.496 -31.102 22.217 5.924 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.805 3.816 5.624 -1.808 1.658 4.193 0.068 C41 #5 C2 #2 2.809 3.769 5.562 -1.793 -1.849 4.193 0.068 N5 #6 C1 #1 3.564 -0.018 0.230 -0.248 7.050 3.955 0.063 N5 #6 C2 #2 4.107 -0.060 0.039 -0.098 6.773 3.955 0.063 N5 #6 C3 #3 3.656 -0.041 0.169 -0.210 5.698 3.955 0.063 C51 #7 C1 #1 3.582 0.090 0.468 -0.378 -2.820 4.193 0.068 C51 #7 C2 #2 4.510 -0.058 0.026 -0.084 -2.482 4.193 0.068 C51 #7 C3 #3 4.475 -0.059 0.029 -0.088 -2.501 4.193 0.068 C51 #7 C4 #4 3.537 0.131 0.541 -0.410 -1.656 4.193 0.068 C6 #8 C41 #5 3.505 0.166 0.601 -0.435 -1.487 4.193 0.068 C7 #9 C41 #5 4.531 -0.057 0.025 -0.082 -1.472 4.193 0.068 C7 #9 N5 #6 3.736 -0.053 0.129 -0.183 5.336 3.955 0.063 C71 #10 C51 #7 3.819 -0.053 0.151 -0.203 17.015 4.075 0.067 F1 #11 C51 #7 4.211 -0.034 0.012 -0.045 -6.020 3.797 0.045 F1 #11 C6 #8 2.826 0.766 1.368 -0.602 4.416 3.797 0.045 F2 #12 C6 #8 3.636 -0.041 0.077 -0.118 3.446 3.797 0.045 F3 #13 C6 #8 3.240 0.062 0.312 -0.250 3.861 3.797 0.045 C8 #14 C1 #1 4.686 -0.049 0.016 -0.065 1.904 4.193 0.068 C8 #14 C41 #5 4.565 -0.055 0.022 -0.078 -1.527 4.193 0.068 C8 #14 N5 #6 4.150 -0.058 0.034 -0.092 6.704 3.955 0.063 C8 #14 C51 #7 2.793 3.984 5.844 -1.859 -2.985 4.193 0.068 C8 #14 F1 #11 3.645 -0.042 0.075 -0.116 3.438 3.797 0.045 C8 #14 F2 #12 2.828 0.759 1.358 -0.600 4.413 3.797 0.045 C8 #14 F3 #13 3.235 0.065 0.318 -0.253 3.867 3.797 0.045 C9 #15 C1 #1 3.313 0.496 1.121 -0.625 -1.783 4.193 0.068 C9 #15 C2 #2 4.634 -0.052 0.018 -0.070 -1.414 4.193 0.068 C9 #15 C41 #5 3.630 0.054 0.400 -0.346 1.274 4.193 0.068 C9 #15 N5 #6 3.604 -0.029 0.201 -0.231 -5.124 3.955 0.063 C9 #15 C6 #8 2.816 3.675 5.440 -1.765 -1.734 4.193 0.068 C9 #15 C71 #10 3.833 -0.054 0.144 -0.198 9.925 4.075 0.067 C9 #15 F2 #12 4.215 -0.033 0.011 -0.045 -3.521 3.797 0.045 N9 #16 C1 #1 3.346 0.305 0.836 -0.530 -16.051 4.115 0.069 N9 #16 C2 #2 4.667 -0.047 0.013 -0.061 -9.577 4.115 0.069 N9 #16 C41 #5 4.525 -0.054 0.020 -0.074 9.316 4.115 0.069 N9 #16 C51 #7 3.787 -0.042 0.196 -0.238 13.374 4.115 0.069 N9 #16 C6 #8 4.263 -0.066 0.044 -0.110 -10.476 4.115 0.069 N9 #16 C7 #9 3.739 -0.029 0.229 -0.259 -8.554 4.115 0.069 O91 #17 C1 #1 4.123 -0.060 0.038 -0.098 7.489 3.955 0.064 O91 #17 C7 #9 4.243 -0.055 0.026 -0.081 5.772 3.955 0.064 O91 #17 C8 #14 2.899 1.341 2.301 -0.960 6.587 3.955 0.064 O92 #18 C1 #1 3.211 0.293 0.791 -0.498 9.584 3.955 0.064 O92 #18 C2 #2 4.414 -0.047 0.015 -0.063 5.802 3.955 0.064 O92 #18 C51 #7 4.320 -0.052 0.020 -0.072 -8.977 3.955 0.064 O92 #18 C8 #14 3.342 0.120 0.505 -0.385 5.728 3.955 0.064 C91 #19 C2 #2 3.712 0.008 0.308 -0.300 1.506 4.193 0.068 C91 #19 C3 #3 4.112 -0.067 0.087 -0.154 1.814 4.193 0.068 C91 #19 C4 #4 3.570 0.101 0.487 -0.386 1.095 4.193 0.068 C91 #19 C7 #9 2.815 3.695 5.466 -1.771 1.891 4.193 0.068 C91 #19 C71 #10 4.324 -0.059 0.031 -0.090 -13.390 4.075 0.067 C91 #19 O91 #17 3.429 0.048 0.375 -0.326 5.644 3.955 0.064 C91 #19 O92 #18 3.019 0.789 1.529 -0.740 6.397 3.955 0.064 N10 #20 C3 #3 2.747 3.778 5.585 -1.807 -4.464 4.095 0.069 N10 #20 C6 #8 3.541 0.058 0.413 -0.355 -3.477 4.095 0.069 N10 #20 C7 #9 4.167 -0.068 0.055 -0.123 -3.777 4.095 0.069 N10 #20 C8 #14 3.785 -0.045 0.185 -0.230 -3.256 4.095 0.069 N10 #20 N9 #16 3.219 0.398 0.996 -0.597 23.096 4.006 0.072 N10 #20 O91 #17 4.112 -0.060 0.027 -0.088 -13.866 3.823 0.071 N10 #20 O92 #18 3.376 0.012 0.330 -0.318 -16.844 3.823 0.071 H1 #21 C3 #3 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025 H1 #21 C4 #4 3.886 -0.024 0.018 -0.042 -1.329 3.793 0.025 H1 #21 C41 #5 3.412 -0.006 0.092 -0.098 1.527 3.793 0.025 H1 #21 C9 #15 3.143 0.074 0.240 -0.167 2.075 3.793 0.025 H1 #21 N9 #16 2.719 0.500 0.884 -0.384 16.314 3.667 0.028 H1 #21 O91 #17 3.378 -0.034 0.033 -0.068 -7.557 3.368 0.034 H1 #21 O92 #18 2.488 0.653 1.142 -0.490 -10.207 3.368 0.034 H1 #21 C91 #19 2.844 0.385 0.702 -0.317 -1.957 3.793 0.025 H2 #22 C4 #4 3.401 -0.004 0.096 -0.100 -1.137 3.793 0.025 H2 #22 C41 #5 3.894 -0.024 0.018 -0.041 1.787 3.793 0.025 H2 #22 N10 #20 3.374 -0.020 0.072 -0.092 3.646 3.633 0.028 H2 #22 H1 #21 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 H3 #23 C1 #1 3.375 0.000 0.105 -0.105 -1.974 3.793 0.025 H3 #23 C41 #5 3.393 -0.003 0.098 -0.102 1.535 3.793 0.025 H3 #23 N10 #20 3.833 -0.026 0.014 -0.040 4.288 3.633 0.028 H3 #23 H2 #22 2.487 0.051 0.188 -0.137 2.209 2.970 0.022 H4 #24 C1 #1 3.890 -0.024 0.018 -0.042 -2.288 3.793 0.025 H4 #24 C2 #2 3.434 -0.009 0.085 -0.094 -1.608 3.793 0.025 H4 #24 N5 #6 2.791 0.100 0.328 -0.228 -7.434 3.368 0.034 H4 #24 C51 #7 4.063 -0.021 0.010 -0.031 2.751 3.793 0.025 H4 #24 N10 #20 3.394 -0.022 0.067 -0.089 3.625 3.633 0.028 H4 #24 H3 #23 2.468 0.060 0.204 -0.144 2.225 2.970 0.022 H6 #25 C41 #5 4.001 -0.022 0.012 -0.035 1.740 3.793 0.025 H6 #25 N5 #6 2.773 0.116 0.353 -0.238 -7.482 3.368 0.034 H6 #25 C71 #10 2.750 0.340 0.661 -0.321 15.524 3.599 0.028 H6 #25 F1 #11 2.554 0.048 0.267 -0.219 -6.504 2.981 0.040 H6 #25 C8 #14 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H6 #25 C9 #15 3.904 -0.024 0.017 -0.041 1.675 3.793 0.025 H6 #25 C91 #19 3.407 -0.005 0.094 -0.099 -1.638 3.793 0.025 H8 #26 C51 #7 3.885 -0.024 0.018 -0.042 2.876 3.793 0.025 H8 #26 C6 #8 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025 H8 #26 C71 #10 2.728 0.379 0.716 -0.338 15.645 3.599 0.028 H8 #26 F2 #12 2.529 0.066 0.298 -0.233 -6.566 2.981 0.040 H8 #26 F3 #13 3.308 -0.030 0.010 -0.040 -5.044 2.981 0.040 H8 #26 N9 #16 2.623 0.770 1.253 -0.483 12.675 3.667 0.028 H8 #26 O91 #17 2.760 0.130 0.381 -0.251 -9.216 3.368 0.034 H8 #26 O92 #18 3.534 -0.032 0.018 -0.050 -7.227 3.368 0.034 H8 #26 C91 #19 3.415 -0.006 0.091 -0.097 -1.635 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: POTASSIUM 1,1-DICYANO-3-THIA-BUT-1-EN-2-OLATE 981051412 New Structure Name/Conformational Index: FAZBAJ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S O1 #2 OM2 C1 #3 C=C C2 #4 C=C C3 #5 CSP C4 #6 CSP N3 #7 NSP N4 #8 NSP C5 #9 CR H1 #10 HC H2 #11 HC H3 #12 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 O1 #2 35 C1 #3 2 C2 #4 2 C3 #5 4 C4 #6 4 N3 #7 42 N4 #8 42 C5 #9 1 H1 #10 5 H2 #11 5 H3 #12 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 -1.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 N4 #8 0.000 C5 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.331 O1 #2 -0.850 C1 #3 -0.049 C2 #4 0.130 C3 #5 0.492 C4 #6 0.492 N3 #7 -0.557 N4 #8 -0.557 C5 #9 0.230 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 13.14755 Bond Stretching 3.58580 Angle Bending 11.23027 Out-of-Plane Bending 0.00000 Stretch-Bend -3.25529 Bond Torsion Rotatable Bonds 0.00122 Ring Bonds 0.00000 Total Torsion 0.00122 Nonbonded vdW Repulsion 23.19153 vdW Attraction -10.80001 Net vdW 12.39152 Electrostatic -10.80597 RMS gradient = 6.17E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #3 15 2 0 1.819 1.720 0.099 2.282 3.896 S1 #1 C5 #9 15 1 0 1.809 1.805 0.004 0.004 2.893 O1 #2 C1 #3 35 2 0 1.267 1.250 0.017 0.207 10.343 C1 #3 C2 #4 2 2 0 1.369 1.333 0.036 0.814 9.505 C2 #4 C3 #5 2 4 1 1.430 1.415 0.015 0.087 5.657 C2 #4 C4 #6 2 4 1 1.434 1.415 0.019 0.139 5.657 C3 #5 N3 #7 4 42 0 1.164 1.160 0.004 0.023 16.582 C4 #6 N4 #8 4 42 0 1.165 1.160 0.005 0.028 16.582 C5 #9 H1 #10 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #9 H2 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #9 H3 #12 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.5858 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C5 2 15 1 0 102.042 97.853 4.189 0.493 1.321 S1 C1 #3 O1 15 2 35 0 119.727 133.654 -13.927 4.432 0.950 S1 C1 #3 C2 15 2 2 0 114.216 121.553 -7.337 1.155 0.931 O1 C1 #3 C2 35 2 2 0 126.057 137.103 -11.046 2.625 0.911 C1 C2 #4 C3 2 2 4 1 124.658 121.053 3.605 0.251 0.902 C1 C2 #4 C4 2 2 4 1 120.655 121.053 -0.398 0.003 0.902 C3 C2 #4 C4 4 2 4 2 114.687 124.158 -9.471 1.744 0.832 C2 C3 #5 N3 2 4 42 1 176.867 180.000 -3.133 0.102 0.474 C2 C4 #6 N4 2 4 42 1 174.511 180.000 -5.489 0.313 0.474 S1 C5 #9 H1 15 1 5 0 111.169 109.609 1.560 0.030 0.576 S1 C5 #9 H2 15 1 5 0 111.169 109.609 1.560 0.030 0.576 S1 C5 #9 H3 15 1 5 0 108.607 109.609 -1.002 0.013 0.576 H1 C5 #9 H2 5 1 5 0 110.063 108.836 1.227 0.017 0.516 H1 C5 #9 H3 5 1 5 0 107.848 108.836 -0.988 0.011 0.516 H2 C5 #9 H3 5 1 5 0 107.857 108.836 -0.979 0.011 0.516 TOTAL ANGLE STRAIN ENERGY = 11.2303 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C5 2 15 1 0 102.042 4.189 0.099 0.314 0.300 C5 S1 #1 C1 1 15 2 0 102.042 4.189 0.004 0.014 0.300 S1 C1 #3 O1 15 2 35 0 119.727 -13.927 0.099 -1.738 0.500 O1 C1 #3 S1 35 2 15 0 119.727 -13.927 0.017 -0.178 0.300 S1 C1 #3 C2 15 2 2 0 114.216 -7.337 0.099 -0.916 0.500 C2 C1 #3 S1 2 2 15 0 114.216 -7.337 0.036 -0.198 0.300 O1 C1 #3 C2 35 2 2 0 126.057 -11.046 0.017 -0.141 0.300 C2 C1 #3 O1 2 2 35 0 126.057 -11.046 0.036 -0.298 0.300 C1 C2 #4 C3 2 2 4 2 124.658 3.605 0.036 0.097 0.300 C3 C2 #4 C1 4 2 2 2 124.658 3.605 0.015 0.040 0.300 C1 C2 #4 C4 2 2 4 2 120.655 -0.398 0.036 -0.011 0.300 C4 C2 #4 C1 4 2 2 2 120.655 -0.398 0.019 -0.006 0.300 C3 C2 #4 C4 4 2 4 3 114.687 -9.471 0.015 -0.106 0.300 C4 C2 #4 C3 4 2 4 3 114.687 -9.471 0.019 -0.134 0.300 S1 C5 #9 H1 15 1 5 0 111.169 1.560 0.004 0.004 0.255 H1 C5 #9 S1 5 1 15 0 111.169 1.560 0.001 0.000 0.018 S1 C5 #9 H2 15 1 5 0 111.169 1.560 0.004 0.004 0.255 H2 C5 #9 S1 5 1 15 0 111.169 1.560 0.001 0.000 0.018 S1 C5 #9 H3 15 1 5 0 108.607 -1.002 0.004 -0.003 0.255 H3 C5 #9 S1 5 1 15 0 108.607 -1.002 0.001 0.000 0.018 H1 C5 #9 H2 5 1 5 0 110.063 1.227 0.001 0.000 0.115 H2 C5 #9 H1 5 1 5 0 110.063 1.227 0.001 0.000 0.115 H1 C5 #9 H3 5 1 5 0 107.848 -0.988 0.001 0.000 0.115 H3 C5 #9 H1 5 1 5 0 107.848 -0.988 0.001 0.000 0.115 H2 C5 #9 H3 5 1 5 0 107.857 -0.979 0.001 0.000 0.115 H3 C5 #9 H2 5 1 5 0 107.857 -0.979 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -3.2553 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 O1 C2 #4 15 2 35 2 0.000 0.000 0.020 S1 C1 C2 O1 #2 15 2 2 35 0.000 0.000 0.020 O1 C1 C2 S1 #1 35 2 2 15 0.000 0.000 0.020 C1 C2 C3 C4 #6 2 2 4 4 0.000 0.000 0.020 C1 C2 C4 C3 #5 2 2 4 4 0.000 0.000 0.020 C3 C2 C4 C1 #3 4 2 4 2 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #3 C2 #4 C3 15 2 2 4 0 -0.005 0.000 0.000 12.000 0.000 S1 C1 #3 C2 #4 C4 15 2 2 4 0 -179.997 0.000 0.000 12.000 0.000 O1 C1 #3 S1 #1 C5 35 2 15 1 0 0.002 0.000 0.000 1.423 0.000 O1 C1 #3 C2 #4 C3 35 2 2 4 0 179.996 0.000 0.000 12.000 0.000 O1 C1 #3 C2 #4 C4 35 2 2 4 0 0.003 0.000 0.000 12.000 0.000 C1 S1 #1 C5 #9 H1 2 15 1 5 0 -61.496 0.001 0.000 0.000 0.400 C1 S1 #1 C5 #9 H2 2 15 1 5 0 61.491 0.001 0.000 0.000 0.400 C1 S1 #1 C5 #9 H3 2 15 1 5 0 -179.996 0.000 0.000 0.000 0.400 C2 C1 #3 S1 #1 C5 2 2 15 1 0 -179.998 0.000 0.000 1.423 0.000 TOTAL TORSION STRAIN ENERGY = 0.0012 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 1.587 12.392 23.192 -10.800 -10.806 0.001 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 S1 #1 2.968 5.061 7.842 -2.781 -13.443 4.268 0.133 C3 #5 O1 #2 3.662 0.058 0.425 -0.367 -28.062 4.233 0.071 C4 #6 S1 #1 4.058 -0.118 0.252 -0.370 -9.875 4.268 0.133 C4 #6 O1 #2 2.853 3.737 5.554 -1.818 -35.883 4.233 0.071 N3 #7 S1 #1 3.668 0.031 0.623 -0.593 16.470 4.162 0.130 N3 #7 C1 #3 3.575 0.015 0.324 -0.309 1.876 4.055 0.068 N3 #7 C4 #6 3.424 0.110 0.506 -0.396 -19.657 4.032 0.068 N4 #8 O1 #2 3.715 -0.020 0.259 -0.279 41.766 4.122 0.071 N4 #8 C1 #3 3.535 0.038 0.370 -0.332 1.897 4.055 0.068 N4 #8 C3 #5 3.404 0.129 0.540 -0.411 -19.765 4.032 0.068 N4 #8 N3 #7 4.272 -0.057 0.021 -0.078 23.847 3.890 0.072 C5 #9 O1 #2 2.903 2.413 3.789 -1.376 -16.487 4.141 0.069 C5 #9 C2 #4 4.088 -0.066 0.064 -0.130 1.799 4.075 0.067 H1 #10 O1 #2 2.838 0.528 0.901 -0.374 0.000 3.879 0.025 H1 #10 C1 #3 3.025 0.154 0.367 -0.213 0.000 3.793 0.025 H2 #11 O1 #2 2.838 0.528 0.901 -0.374 0.000 3.879 0.025 H2 #11 C1 #3 3.025 0.154 0.368 -0.213 0.000 3.793 0.025 H3 #12 O1 #2 3.992 -0.024 0.017 -0.041 0.000 3.879 0.025 H3 #12 C1 #3 3.791 -0.025 0.025 -0.049 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRANS-1,2-DICHLORO-1,2-BIS(TRICHLOROSILYL)-ETHENE (AT -40 D 981051412 New Structure Name/Conformational Index: FAZKUM ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL SI1 #5 SI C1 #6 C=C C1B #7 C=C CL1B #8 CL SI1B #9 SI CL2B #10 CL CL3B #11 CL CL4B #12 CL OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12 SI1 #5 19 C1 #6 2 C1B #7 2 CL1B #8 12 SI1B #9 19 CL2B #10 12 CL3B #11 12 CL4B #12 12 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000 SI1 #5 0.000 C1 #6 0.000 C1B #7 0.000 CL1B #8 0.000 SI1B #9 0.000 CL2B #10 0.000 CL3B #11 0.000 CL4B #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.140 CL2 #2 -0.370 CL3 #3 -0.370 CL4 #4 -0.370 SI1 #5 1.339 C1 #6 -0.089 C1B #7 -0.089 CL1B #8 -0.140 SI1B #9 1.339 CL2B #10 -0.370 CL3B #11 -0.370 CL4B #12 -0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 35.83596 Bond Stretching 4.67149 Angle Bending 12.49743 Out-of-Plane Bending 0.00000 Stretch-Bend -3.47610 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 29.86312 vdW Attraction -21.46063 Net vdW 8.40250 Electrostatic 13.74065 RMS gradient = 1.87E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #6 12 2 0 1.788 1.720 0.068 0.989 3.390 CL2 #2 SI1 #5 12 19 0 2.030 2.050 -0.020 0.088 2.838 CL3 #3 SI1 #5 12 19 0 2.030 2.050 -0.020 0.088 2.838 CL4 #4 SI1 #5 12 19 0 2.032 2.050 -0.018 0.072 2.838 SI1 #5 C1 #6 19 2 0 1.873 1.811 0.062 0.753 3.052 C1 #6 C1B #7 2 2 0 1.366 1.333 0.033 0.693 9.505 C1B #7 CL1B #8 2 12 0 1.788 1.720 0.068 0.989 3.390 C1B #7 SI1B #9 2 19 0 1.873 1.811 0.062 0.753 3.052 SI1B #9 CL2B #10 19 12 0 2.030 2.050 -0.020 0.088 2.838 SI1B #9 CL3B #11 19 12 0 2.030 2.050 -0.020 0.088 2.838 SI1B #9 CL4B #12 19 12 0 2.032 2.050 -0.018 0.072 2.838 TOTAL BOND STRAIN ENERGY = 4.6715 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL2 SI1 #5 CL3 12 19 12 0 110.947 104.597 6.350 0.743 0.879 CL2 SI1 #5 CL4 12 19 12 0 108.393 104.597 3.796 0.270 0.879 CL2 SI1 #5 C1 12 19 2 0 108.737 102.981 5.756 0.571 0.819 CL3 SI1 #5 CL4 12 19 12 0 108.394 104.597 3.797 0.270 0.879 CL3 SI1 #5 C1 12 19 2 0 108.738 102.981 5.757 0.571 0.819 CL4 SI1 #5 C1 12 19 2 0 111.645 102.981 8.664 1.266 0.819 CL1 C1 #6 SI1 12 2 19 0 114.423 126.646 -12.223 2.502 0.704 CL1 C1 #6 C1B 12 2 2 0 119.235 120.132 -0.897 0.017 0.931 SI1 C1 #6 C1B 19 2 2 0 126.342 124.721 1.621 0.038 0.668 C1 C1B #7 CL1B 2 2 12 0 119.235 120.132 -0.897 0.017 0.931 C1 C1B #7 SI1B 2 2 19 0 126.342 124.721 1.621 0.038 0.668 CL1B C1B #7 SI1B 12 2 19 0 114.423 126.646 -12.223 2.502 0.704 C1B SI1B #9 CL2B 2 19 12 0 108.737 102.981 5.756 0.571 0.819 C1B SI1B #9 CL3B 2 19 12 0 108.738 102.981 5.757 0.571 0.819 C1B SI1B #9 CL4B 2 19 12 0 111.645 102.981 8.664 1.266 0.819 CL2B SI1B #9 CL3B 12 19 12 0 110.947 104.597 6.350 0.743 0.879 CL2B SI1B #9 CL4B 12 19 12 0 108.393 104.597 3.796 0.270 0.879 CL3B SI1B #9 CL4B 12 19 12 0 108.394 104.597 3.797 0.270 0.879 TOTAL ANGLE STRAIN ENERGY = 12.4974 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL2 SI1 #5 CL3 12 19 12 0 110.947 6.350 -0.020 -0.081 0.250 CL3 SI1 #5 CL2 12 19 12 0 110.947 6.350 -0.020 -0.081 0.250 CL2 SI1 #5 CL4 12 19 12 0 108.393 3.796 -0.020 -0.048 0.250 CL4 SI1 #5 CL2 12 19 12 0 108.393 3.796 -0.018 -0.044 0.250 CL2 SI1 #5 C1 12 19 2 0 108.737 5.756 -0.020 -0.073 0.250 C1 SI1 #5 CL2 2 19 12 0 108.737 5.756 0.062 0.225 0.250 CL3 SI1 #5 CL4 12 19 12 0 108.394 3.797 -0.020 -0.048 0.250 CL4 SI1 #5 CL3 12 19 12 0 108.394 3.797 -0.018 -0.044 0.250 CL3 SI1 #5 C1 12 19 2 0 108.738 5.757 -0.020 -0.074 0.250 C1 SI1 #5 CL3 2 19 12 0 108.738 5.757 0.062 0.225 0.250 CL4 SI1 #5 C1 12 19 2 0 111.645 8.664 -0.018 -0.100 0.250 C1 SI1 #5 CL4 2 19 12 0 111.645 8.664 0.062 0.339 0.250 CL1 C1 #6 SI1 12 2 19 0 114.423 -12.223 0.068 -1.045 0.500 SI1 C1 #6 CL1 19 2 12 0 114.423 -12.223 0.062 -0.956 0.500 CL1 C1 #6 C1B 12 2 2 0 119.235 -0.897 0.068 -0.077 0.500 C1B C1 #6 CL1 2 2 12 0 119.235 -0.897 0.033 -0.022 0.300 SI1 C1 #6 C1B 19 2 2 0 126.342 1.621 0.062 0.127 0.500 C1B C1 #6 SI1 2 2 19 0 126.342 1.621 0.033 0.040 0.300 C1 C1B #7 CL1B 2 2 12 0 119.235 -0.897 0.033 -0.022 0.300 CL1B C1B #7 C1 12 2 2 0 119.235 -0.897 0.068 -0.077 0.500 C1 C1B #7 SI1B 2 2 19 0 126.342 1.621 0.033 0.040 0.300 SI1B C1B #7 C1 19 2 2 0 126.342 1.621 0.062 0.127 0.500 CL1B C1B #7 SI1B 12 2 19 0 114.423 -12.223 0.068 -1.045 0.500 SI1B C1B #7 CL1B 19 2 12 0 114.423 -12.223 0.062 -0.956 0.500 C1B SI1B #9 CL2B 2 19 12 0 108.737 5.756 0.062 0.225 0.250 CL2B SI1B #9 C1B 12 19 2 0 108.737 5.756 -0.020 -0.073 0.250 C1B SI1B #9 CL3B 2 19 12 0 108.738 5.757 0.062 0.225 0.250 CL3B SI1B #9 C1B 12 19 2 0 108.738 5.757 -0.020 -0.074 0.250 C1B SI1B #9 CL4B 2 19 12 0 111.645 8.664 0.062 0.339 0.250 CL4B SI1B #9 C1B 12 19 2 0 111.645 8.664 -0.018 -0.100 0.250 CL2B SI1B #9 CL3B 12 19 12 0 110.947 6.350 -0.020 -0.081 0.250 CL3B SI1B #9 CL2B 12 19 12 0 110.947 6.350 -0.020 -0.081 0.250 CL2B SI1B #9 CL4B 12 19 12 0 108.393 3.796 -0.020 -0.048 0.250 CL4B SI1B #9 CL2B 12 19 12 0 108.393 3.796 -0.018 -0.044 0.250 CL3B SI1B #9 CL4B 12 19 12 0 108.394 3.797 -0.020 -0.048 0.250 CL4B SI1B #9 CL3B 12 19 12 0 108.394 3.797 -0.018 -0.044 0.250 TOTAL STRETCH-BEND STRAIN ENERGY = -3.4761 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- CL1 C1 SI1 C1B #7 12 2 19 2 0.000 0.000 0.020 CL1 C1 C1B SI1 #5 12 2 2 19 0.000 0.000 0.020 SI1 C1 C1B CL1 #1 19 2 2 12 0.000 0.000 0.020 C1 C1B CL1B SI1B #9 2 2 12 19 0.000 0.000 0.020 C1 C1B SI1B CL1B #8 2 2 19 12 0.000 0.000 0.020 CL1B C1B SI1B C1 #6 12 2 19 2 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #6 SI1 #5 CL2 12 2 19 12 0 -119.547 0.000 0.000 0.000 0.000 CL1 C1 #6 SI1 #5 CL3 12 2 19 12 0 119.542 0.000 0.000 0.000 0.000 CL1 C1 #6 SI1 #5 CL4 12 2 19 12 0 -0.003 0.000 0.000 0.000 0.000 CL1 C1 #6 C1B #7 CL1B 12 2 2 12 0 -180.000 0.000 0.000 12.000 0.000 CL1 C1 #6 C1B #7 SI1B 12 2 2 19 0 0.006 0.000 0.000 12.000 0.000 CL2 SI1 #5 C1 #6 C1B 12 19 2 2 0 60.459 0.000 0.000 0.000 0.000 CL3 SI1 #5 C1 #6 C1B 12 19 2 2 0 -60.452 0.000 0.000 0.000 0.000 CL4 SI1 #5 C1 #6 C1B 12 19 2 2 0 -179.997 0.000 0.000 0.000 0.000 SI1 C1 #6 C1B #7 CL1B 19 2 2 12 0 -0.006 0.000 0.000 12.000 0.000 SI1 C1 #6 C1B #7 SI1B 19 2 2 19 0 -180.000 0.000 0.000 12.000 0.000 C1 C1B #7 SI1B #9 CL2B 2 2 19 12 0 -60.459 0.000 0.000 0.000 0.000 C1 C1B #7 SI1B #9 CL3B 2 2 19 12 0 60.452 0.000 0.000 0.000 0.000 C1 C1B #7 SI1B #9 CL4B 2 2 19 12 0 179.997 0.000 0.000 0.000 0.000 CL1B C1B #7 SI1B #9 CL2B 12 2 19 12 0 119.547 0.000 0.000 0.000 0.000 CL1B C1B #7 SI1B #9 CL3B 12 2 19 12 0 -119.542 0.000 0.000 0.000 0.000 CL1B C1B #7 SI1B #9 CL4B 12 2 19 12 0 0.003 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 22.143 8.402 29.863 -21.461 13.741 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL2 #2 CL1 #1 4.482 -0.219 0.084 -0.302 2.847 4.089 0.276 CL3 #3 CL1 #1 4.482 -0.219 0.084 -0.302 2.847 4.089 0.276 CL4 #4 CL1 #1 3.372 0.919 2.852 -1.933 3.771 4.089 0.276 C1B #7 CL2 #2 3.734 -0.038 0.498 -0.537 2.168 4.142 0.136 C1B #7 CL3 #3 3.734 -0.038 0.499 -0.537 2.168 4.142 0.136 C1B #7 CL4 #4 4.551 -0.107 0.040 -0.147 1.783 4.142 0.136 CL1B #8 CL1 #1 4.407 -0.233 0.104 -0.338 1.095 4.089 0.276 CL1B #8 CL2 #2 3.564 0.155 1.506 -1.351 4.761 4.089 0.276 CL1B #8 CL3 #3 3.564 0.155 1.506 -1.351 4.761 4.089 0.276 CL1B #8 SI1 #5 3.350 4.324 7.569 -3.246 -13.736 4.534 0.229 SI1B #9 CL1 #1 3.350 4.324 7.569 -3.246 -13.736 4.534 0.229 SI1B #9 CL2 #2 5.472 -0.113 0.019 -0.133 -29.808 4.534 0.229 SI1B #9 CL3 #3 5.472 -0.113 0.019 -0.133 -29.809 4.534 0.229 SI1B #9 SI1 #5 4.687 -0.242 0.373 -0.615 94.310 4.835 0.251 CL2B #10 CL1 #1 3.564 0.155 1.506 -1.351 4.761 4.089 0.276 CL2B #10 SI1 #5 5.472 -0.113 0.019 -0.133 -29.808 4.534 0.229 CL2B #10 C1 #6 3.734 -0.038 0.498 -0.537 2.168 4.142 0.136 CL2B #10 CL1B #8 4.482 -0.219 0.084 -0.302 2.847 4.089 0.276 CL3B #11 CL1 #1 3.564 0.155 1.506 -1.351 4.761 4.089 0.276 CL3B #11 SI1 #5 5.472 -0.113 0.019 -0.133 -29.809 4.534 0.229 CL3B #11 C1 #6 3.734 -0.038 0.499 -0.537 2.168 4.142 0.136 CL3B #11 CL1B #8 4.482 -0.219 0.084 -0.302 2.847 4.089 0.276 CL4B #12 C1 #6 4.551 -0.107 0.040 -0.147 1.783 4.142 0.136 CL4B #12 CL1B #8 3.372 0.919 2.852 -1.933 3.771 4.089 0.276 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-(N-FLUORO-N-T-BUTYL)AMINO-2,4,6-TRINITROBENZENE 981051412 New Structure Name/Conformational Index: FBATNB RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CR C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CR C9 #9 CR C10 #10 CR F1 #11 F H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC H10 #21 HC H11 #22 HC N1 #23 NC=C N2 #24 NO2 N3 #25 NO2 N4 #26 NO2 O1 #27 O2N O2 #28 O2N O3 #29 O2N O4 #30 O2N O5 #31 O2N O6 #32 O2N OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 1 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 1 C9 #9 1 C10 #10 1 F1 #11 11 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 H10 #21 5 H11 #22 5 N1 #23 40 N2 #24 45 N3 #25 45 N4 #26 45 O1 #27 32 O2 #28 32 O3 #29 32 O4 #30 32 O5 #31 32 O6 #32 32 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 F1 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 N1 #23 0.000 N2 #24 0.000 N3 #25 0.000 N4 #26 0.000 O1 #27 0.000 O2 #28 0.000 O3 #29 0.000 O4 #30 0.000 O5 #31 0.000 O6 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.100 C2 #2 0.000 C3 #3 0.133 C4 #4 -0.150 C5 #5 0.133 C6 #6 -0.150 C7 #7 0.133 C8 #8 0.369 C9 #9 0.000 C10 #10 0.000 F1 #11 -0.053 H1 #12 0.150 H2 #13 0.000 H3 #14 0.000 H4 #15 0.150 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 N1 #23 -0.416 N2 #24 0.907 N3 #25 0.907 N4 #26 0.907 O1 #27 -0.520 O2 #28 -0.520 O3 #29 -0.520 O4 #30 -0.520 O5 #31 -0.520 O6 #32 -0.520 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 112.60954 Bond Stretching 4.86170 Angle Bending 15.26364 Out-of-Plane Bending -0.40878 Stretch-Bend 2.31044 Bond Torsion Rotatable Bonds 24.14299 Ring Bonds 0.48721 Total Torsion 24.63020 Nonbonded vdW Repulsion 87.04737 vdW Attraction -47.92347 Net vdW 39.12391 Electrostatic 26.82844 RMS gradient = 3.61E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C3 #3 37 37 0 1.413 1.374 0.039 0.569 5.573 C1 #1 C7 #7 37 37 0 1.418 1.374 0.044 0.715 5.573 C1 #1 N1 #23 37 40 0 1.401 1.398 0.003 0.003 6.168 C2 #2 C8 #8 1 1 0 1.532 1.508 0.024 0.168 4.258 C2 #2 H2 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #2 H3 #14 1 5 0 1.096 1.093 0.003 0.004 4.766 C2 #2 H11 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #3 C4 #4 37 37 0 1.413 1.374 0.039 0.559 5.573 C3 #3 N2 #24 37 45 0 1.449 1.431 0.018 0.112 4.705 C4 #4 C5 #5 37 37 0 1.394 1.374 0.020 0.153 5.573 C4 #4 H1 #12 37 5 0 1.091 1.084 0.007 0.019 5.306 C5 #5 C6 #6 37 37 0 1.393 1.374 0.019 0.133 5.573 C5 #5 N3 #25 37 45 0 1.469 1.431 0.038 0.444 4.705 C6 #6 C7 #7 37 37 0 1.410 1.374 0.036 0.485 5.573 C6 #6 H4 #15 37 5 0 1.091 1.084 0.007 0.017 5.306 C7 #7 N4 #26 37 45 0 1.456 1.431 0.025 0.196 4.705 C8 #8 C9 #9 1 1 0 1.536 1.508 0.028 0.224 4.258 C8 #8 C10 #10 1 1 0 1.543 1.508 0.035 0.353 4.258 C8 #8 N1 #23 1 40 0 1.490 1.446 0.044 0.623 4.922 C9 #9 H5 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #9 H6 #17 1 5 0 1.097 1.093 0.004 0.004 4.766 C9 #9 H7 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #10 H8 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #10 H9 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #10 H10 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 F1 #11 N1 #23 11 40 0 1.437 1.440 -0.003 0.003 4.187 N2 #24 O1 #27 45 32 0 1.237 1.233 0.004 0.009 9.420 N2 #24 O2 #28 45 32 0 1.236 1.233 0.003 0.008 9.420 N3 #25 O3 #29 45 32 0 1.237 1.233 0.004 0.012 9.420 N3 #25 O4 #30 45 32 0 1.237 1.233 0.004 0.011 9.420 N4 #26 O5 #31 45 32 0 1.238 1.233 0.005 0.018 9.420 N4 #26 O6 #32 45 32 0 1.236 1.233 0.003 0.005 9.420 TOTAL BOND STRAIN ENERGY = 4.8617 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 C1 #1 C7 37 37 37 0 113.688 119.977 -6.289 0.605 0.669 C3 C1 #1 N1 37 37 40 0 126.587 121.633 4.954 0.543 1.045 C7 C1 #1 N1 37 37 40 0 119.666 121.633 -1.967 0.090 1.045 C8 C2 #2 H2 1 1 5 0 111.613 110.549 1.064 0.016 0.636 C8 C2 #2 H3 1 1 5 0 111.022 110.549 0.473 0.003 0.636 C8 C2 #2 H11 1 1 5 0 111.366 110.549 0.817 0.009 0.636 H2 C2 #2 H3 5 1 5 0 107.123 108.836 -1.713 0.034 0.516 H2 C2 #2 H11 5 1 5 0 108.591 108.836 -0.245 0.001 0.516 H3 C2 #2 H11 5 1 5 0 106.910 108.836 -1.926 0.043 0.516 C1 C3 #3 C4 37 37 37 0 123.682 119.977 3.705 0.196 0.669 C1 C3 #3 N2 37 37 45 0 122.384 112.337 10.047 2.292 1.114 C4 C3 #3 N2 37 37 45 0 113.921 112.337 1.584 0.061 1.114 C3 C4 #4 C5 37 37 37 0 119.411 119.977 -0.566 0.005 0.669 C3 C4 #4 H1 37 37 5 0 119.732 120.571 -0.839 0.009 0.563 C5 C4 #4 H1 37 37 5 0 120.853 120.571 0.282 0.001 0.563 C4 C5 #5 C6 37 37 37 0 119.936 119.977 -0.041 0.000 0.669 C4 C5 #5 N3 37 37 45 0 120.014 112.337 7.677 1.362 1.114 C6 C5 #5 N3 37 37 45 0 120.037 112.337 7.700 1.370 1.114 C5 C6 #6 C7 37 37 37 0 118.935 119.977 -1.042 0.016 0.669 C5 C6 #6 H4 37 37 5 0 121.042 120.571 0.471 0.003 0.563 C7 C6 #6 H4 37 37 5 0 120.013 120.571 -0.558 0.004 0.563 C1 C7 #7 C6 37 37 37 0 124.201 119.977 4.224 0.254 0.669 C1 C7 #7 N4 37 37 45 0 120.397 112.337 8.060 1.497 1.114 C6 C7 #7 N4 37 37 45 0 115.325 112.337 2.988 0.213 1.114 C2 C8 #8 C9 1 1 1 0 108.809 109.608 -0.799 0.012 0.851 C2 C8 #8 C10 1 1 1 0 108.699 109.608 -0.909 0.016 0.851 C2 C8 #8 N1 1 1 40 0 112.782 108.678 4.104 0.405 1.130 C9 C8 #8 C10 1 1 1 0 107.604 109.608 -2.004 0.076 0.851 C9 C8 #8 N1 1 1 40 0 111.731 108.678 3.053 0.226 1.130 C10 C8 #8 N1 1 1 40 0 107.034 108.678 -1.644 0.068 1.130 C8 C9 #9 H5 1 1 5 0 111.379 110.549 0.830 0.010 0.636 C8 C9 #9 H6 1 1 5 0 110.995 110.549 0.446 0.003 0.636 C8 C9 #9 H7 1 1 5 0 111.846 110.549 1.297 0.023 0.636 H5 C9 #9 H6 5 1 5 0 106.968 108.836 -1.868 0.040 0.516 H5 C9 #9 H7 5 1 5 0 108.375 108.836 -0.461 0.002 0.516 H6 C9 #9 H7 5 1 5 0 107.048 108.836 -1.788 0.037 0.516 C8 C10 #10 H8 1 1 5 0 111.464 110.549 0.915 0.012 0.636 C8 C10 #10 H9 1 1 5 0 111.054 110.549 0.505 0.004 0.636 C8 C10 #10 H10 1 1 5 0 111.384 110.549 0.835 0.010 0.636 H8 C10 #10 H9 5 1 5 0 107.277 108.836 -1.559 0.028 0.516 H8 C10 #10 H10 5 1 5 0 107.569 108.836 -1.267 0.018 0.516 H9 C10 #10 H10 5 1 5 0 107.897 108.836 -0.939 0.010 0.516 C1 N1 #23 C8 37 40 1 0 123.777 107.349 16.428 4.374 0.835 C1 N1 #23 F1 37 40 11 0 105.769 101.687 4.082 0.549 1.546 C8 N1 #23 F1 1 40 11 0 105.819 104.665 1.154 0.042 1.436 C3 N2 #24 O1 37 45 32 0 116.626 117.857 -1.231 0.043 1.298 C3 N2 #24 O2 37 45 32 0 116.891 117.857 -0.966 0.027 1.298 O1 N2 #24 O2 32 45 32 0 126.220 128.036 -1.816 0.107 1.467 C5 N3 #25 O3 37 45 32 0 117.431 117.857 -0.426 0.005 1.298 C5 N3 #25 O4 37 45 32 0 117.452 117.857 -0.405 0.005 1.298 O3 N3 #25 O4 32 45 32 0 125.117 128.036 -2.919 0.280 1.467 C7 N4 #26 O5 37 45 32 0 116.390 117.857 -1.467 0.062 1.298 C7 N4 #26 O6 37 45 32 0 117.622 117.857 -0.235 0.002 1.298 O5 N4 #26 O6 32 45 32 0 125.927 128.036 -2.109 0.145 1.467 TOTAL ANGLE STRAIN ENERGY = 15.2636 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 C1 #1 C7 37 37 37 0 113.688 -6.289 0.039 0.254 -0.411 C7 C1 #1 C3 37 37 37 0 113.688 -6.289 0.044 0.286 -0.411 C3 C1 #1 N1 37 37 40 0 126.587 4.954 0.039 0.209 0.429 N1 C1 #1 C3 40 37 37 0 126.587 4.954 0.003 0.030 0.901 C7 C1 #1 N1 37 37 40 0 119.666 -1.967 0.044 -0.094 0.429 N1 C1 #1 C7 40 37 37 0 119.666 -1.967 0.003 -0.012 0.901 C8 C2 #2 H2 1 1 5 0 111.613 1.064 0.024 0.015 0.227 H2 C2 #2 C8 5 1 1 0 111.613 1.064 0.002 0.000 0.070 C8 C2 #2 H3 1 1 5 0 111.022 0.473 0.024 0.006 0.227 H3 C2 #2 C8 5 1 1 0 111.022 0.473 0.003 0.000 0.070 C8 C2 #2 H11 1 1 5 0 111.366 0.817 0.024 0.011 0.227 H11 C2 #2 C8 5 1 1 0 111.366 0.817 0.002 0.000 0.070 H2 C2 #2 H3 5 1 5 0 107.123 -1.713 0.002 -0.001 0.115 H3 C2 #2 H2 5 1 5 0 107.123 -1.713 0.003 -0.002 0.115 H2 C2 #2 H11 5 1 5 0 108.591 -0.245 0.002 0.000 0.115 H11 C2 #2 H2 5 1 5 0 108.591 -0.245 0.002 0.000 0.115 H3 C2 #2 H11 5 1 5 0 106.910 -1.926 0.003 -0.002 0.115 H11 C2 #2 H3 5 1 5 0 106.910 -1.926 0.002 -0.001 0.115 C1 C3 #3 C4 37 37 37 0 123.682 3.705 0.039 -0.150 -0.411 C4 C3 #3 C1 37 37 37 0 123.682 3.705 0.039 -0.148 -0.411 C1 C3 #3 N2 37 37 45 0 122.384 10.047 0.039 0.297 0.300 N2 C3 #3 C1 45 37 37 0 122.384 10.047 0.018 0.140 0.300 C4 C3 #3 N2 37 37 45 0 113.921 1.584 0.039 0.046 0.300 N2 C3 #3 C4 45 37 37 0 113.921 1.584 0.018 0.022 0.300 C3 C4 #4 C5 37 37 37 0 119.411 -0.566 0.039 0.023 -0.411 C5 C4 #4 C3 37 37 37 0 119.411 -0.566 0.020 0.012 -0.411 C3 C4 #4 H1 37 37 5 0 119.732 -0.839 0.039 -0.020 0.250 H1 C4 #4 C3 5 37 37 0 119.732 -0.839 0.007 -0.004 0.279 C5 C4 #4 H1 37 37 5 0 120.853 0.282 0.020 0.004 0.250 H1 C4 #4 C5 5 37 37 0 120.853 0.282 0.007 0.001 0.279 C4 C5 #5 C6 37 37 37 0 119.936 -0.041 0.020 0.001 -0.411 C6 C5 #5 C4 37 37 37 0 119.936 -0.041 0.019 0.001 -0.411 C4 C5 #5 N3 37 37 45 0 120.014 7.677 0.020 0.115 0.300 N3 C5 #5 C4 45 37 37 0 120.014 7.677 0.038 0.217 0.300 C6 C5 #5 N3 37 37 45 0 120.037 7.700 0.019 0.107 0.300 N3 C5 #5 C6 45 37 37 0 120.037 7.700 0.038 0.218 0.300 C5 C6 #6 C7 37 37 37 0 118.935 -1.042 0.019 0.020 -0.411 C7 C6 #6 C5 37 37 37 0 118.935 -1.042 0.036 0.039 -0.411 C5 C6 #6 H4 37 37 5 0 121.042 0.471 0.019 0.005 0.250 H4 C6 #6 C5 5 37 37 0 121.042 0.471 0.007 0.002 0.279 C7 C6 #6 H4 37 37 5 0 120.013 -0.558 0.036 -0.013 0.250 H4 C6 #6 C7 5 37 37 0 120.013 -0.558 0.007 -0.003 0.279 C1 C7 #7 C6 37 37 37 0 124.201 4.224 0.044 -0.192 -0.411 C6 C7 #7 C1 37 37 37 0 124.201 4.224 0.036 -0.157 -0.411 C1 C7 #7 N4 37 37 45 0 120.397 8.060 0.044 0.268 0.300 N4 C7 #7 C1 45 37 37 0 120.397 8.060 0.025 0.150 0.300 C6 C7 #7 N4 37 37 45 0 115.325 2.988 0.036 0.081 0.300 N4 C7 #7 C6 45 37 37 0 115.325 2.988 0.025 0.056 0.300 C2 C8 #8 C9 1 1 1 0 108.809 -0.799 0.024 -0.010 0.206 C9 C8 #8 C2 1 1 1 0 108.809 -0.799 0.028 -0.011 0.206 C2 C8 #8 C10 1 1 1 0 108.699 -0.909 0.024 -0.011 0.206 C10 C8 #8 C2 1 1 1 0 108.699 -0.909 0.035 -0.017 0.206 C2 C8 #8 N1 1 1 40 0 112.782 4.104 0.024 0.074 0.300 N1 C8 #8 C2 40 1 1 0 112.782 4.104 0.044 0.135 0.300 C9 C8 #8 C10 1 1 1 0 107.604 -2.004 0.028 -0.029 0.206 C10 C8 #8 C9 1 1 1 0 107.604 -2.004 0.035 -0.036 0.206 C9 C8 #8 N1 1 1 40 0 111.731 3.053 0.028 0.064 0.300 N1 C8 #8 C9 40 1 1 0 111.731 3.053 0.044 0.101 0.300 C10 C8 #8 N1 1 1 40 0 107.034 -1.644 0.035 -0.044 0.300 N1 C8 #8 C10 40 1 1 0 107.034 -1.644 0.044 -0.054 0.300 C8 C9 #9 H5 1 1 5 0 111.379 0.830 0.028 0.013 0.227 H5 C9 #9 C8 5 1 1 0 111.379 0.830 0.002 0.000 0.070 C8 C9 #9 H6 1 1 5 0 110.995 0.446 0.028 0.007 0.227 H6 C9 #9 C8 5 1 1 0 110.995 0.446 0.004 0.000 0.070 C8 C9 #9 H7 1 1 5 0 111.846 1.297 0.028 0.021 0.227 H7 C9 #9 C8 5 1 1 0 111.846 1.297 0.002 0.000 0.070 H5 C9 #9 H6 5 1 5 0 106.968 -1.868 0.002 -0.001 0.115 H6 C9 #9 H5 5 1 5 0 106.968 -1.868 0.004 -0.002 0.115 H5 C9 #9 H7 5 1 5 0 108.375 -0.461 0.002 0.000 0.115 H7 C9 #9 H5 5 1 5 0 108.375 -0.461 0.002 0.000 0.115 H6 C9 #9 H7 5 1 5 0 107.048 -1.788 0.004 -0.002 0.115 H7 C9 #9 H6 5 1 5 0 107.048 -1.788 0.002 -0.001 0.115 C8 C10 #10 H8 1 1 5 0 111.464 0.915 0.035 0.018 0.227 H8 C10 #10 C8 5 1 1 0 111.464 0.915 0.003 0.000 0.070 C8 C10 #10 H9 1 1 5 0 111.054 0.505 0.035 0.010 0.227 H9 C10 #10 C8 5 1 1 0 111.054 0.505 0.003 0.000 0.070 C8 C10 #10 H10 1 1 5 0 111.384 0.835 0.035 0.017 0.227 H10 C10 #10 C8 5 1 1 0 111.384 0.835 0.003 0.000 0.070 H8 C10 #10 H9 5 1 5 0 107.277 -1.559 0.003 -0.001 0.115 H9 C10 #10 H8 5 1 5 0 107.277 -1.559 0.003 -0.002 0.115 H8 C10 #10 H10 5 1 5 0 107.569 -1.267 0.003 -0.001 0.115 H10 C10 #10 H8 5 1 5 0 107.569 -1.267 0.003 -0.001 0.115 H9 C10 #10 H10 5 1 5 0 107.897 -0.939 0.003 -0.001 0.115 H10 C10 #10 H9 5 1 5 0 107.897 -0.939 0.003 -0.001 0.115 C1 N1 #23 C8 37 40 1 0 123.777 16.428 0.003 0.065 0.590 C8 N1 #23 C1 1 40 37 0 123.777 16.428 0.044 0.277 0.153 C1 N1 #23 F1 37 40 11 0 105.769 4.082 0.003 0.008 0.300 F1 N1 #23 C1 11 40 37 0 105.769 4.082 -0.003 -0.009 0.300 C8 N1 #23 F1 1 40 11 0 105.819 1.154 0.044 0.038 0.300 F1 N1 #23 C8 11 40 1 0 105.819 1.154 -0.003 -0.003 0.300 C3 N2 #24 O1 37 45 32 0 116.626 -1.231 0.018 -0.017 0.300 O1 N2 #24 C3 32 45 37 0 116.626 -1.231 0.004 -0.003 0.300 C3 N2 #24 O2 37 45 32 0 116.891 -0.966 0.018 -0.013 0.300 O2 N2 #24 C3 32 45 37 0 116.891 -0.966 0.003 -0.002 0.300 O1 N2 #24 O2 32 45 32 0 126.220 -1.816 0.004 -0.005 0.300 O2 N2 #24 O1 32 45 32 0 126.220 -1.816 0.003 -0.005 0.300 C5 N3 #25 O3 37 45 32 0 117.431 -0.426 0.038 -0.012 0.300 O3 N3 #25 C5 32 45 37 0 117.431 -0.426 0.004 -0.001 0.300 C5 N3 #25 O4 37 45 32 0 117.452 -0.405 0.038 -0.011 0.300 O4 N3 #25 C5 32 45 37 0 117.452 -0.405 0.004 -0.001 0.300 O3 N3 #25 O4 32 45 32 0 125.117 -2.919 0.004 -0.009 0.300 O4 N3 #25 O3 32 45 32 0 125.117 -2.919 0.004 -0.009 0.300 C7 N4 #26 O5 37 45 32 0 116.390 -1.467 0.025 -0.027 0.300 O5 N4 #26 C7 32 45 37 0 116.390 -1.467 0.005 -0.006 0.300 C7 N4 #26 O6 37 45 32 0 117.622 -0.235 0.025 -0.004 0.300 O6 N4 #26 C7 32 45 37 0 117.622 -0.235 0.003 -0.001 0.300 O5 N4 #26 O6 32 45 32 0 125.927 -2.109 0.005 -0.008 0.300 O6 N4 #26 O5 32 45 32 0 125.927 -2.109 0.003 -0.005 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 2.3104 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 C1 C7 N1 #23 37 37 37 40 -2.277 0.005 0.046 C3 C1 N1 C7 #7 37 37 40 37 2.597 0.007 0.046 C7 C1 N1 C3 #3 37 37 40 37 -2.400 0.006 0.046 C1 C3 C4 N2 #24 37 37 37 45 1.187 0.001 0.035 C1 C3 N2 C4 #4 37 37 45 37 -1.170 0.001 0.035 C4 C3 N2 C1 #1 37 37 45 37 1.081 0.001 0.035 C3 C4 C5 H1 #12 37 37 37 5 0.622 0.000 0.015 C3 C4 H1 C5 #5 37 37 5 37 -0.624 0.000 0.015 C5 C4 H1 C3 #3 37 37 5 37 0.631 0.000 0.015 C4 C5 C6 N3 #25 37 37 37 45 1.143 0.001 0.035 C4 C5 N3 C6 #6 37 37 45 37 -1.144 0.001 0.035 C6 C5 N3 C4 #4 37 37 45 37 1.144 0.001 0.035 C5 C6 C7 H4 #15 37 37 37 5 0.982 0.000 0.015 C5 C6 H4 C7 #7 37 37 5 37 -1.003 0.000 0.015 C7 C6 H4 C5 #5 37 37 5 37 0.992 0.000 0.015 C1 C7 C6 N4 #26 37 37 37 45 -2.882 0.006 0.035 C1 C7 N4 C6 #6 37 37 45 37 2.763 0.006 0.035 C6 C7 N4 C1 #1 37 37 45 37 -2.637 0.005 0.035 C1 N1 C8 F1 #11 37 40 1 11 54.714 -0.328 -0.005 C1 N1 F1 C8 #8 37 40 11 1 -44.832 -0.220 -0.005 C8 N1 F1 C1 #1 1 40 11 37 44.846 -0.220 -0.005 C3 N2 O1 O2 #28 37 45 32 32 4.916 0.079 0.150 C3 N2 O2 O1 #27 37 45 32 32 -4.927 0.080 0.150 O1 N2 O2 C3 #3 32 45 32 37 5.448 0.098 0.150 C5 N3 O3 O4 #30 37 45 32 32 0.139 0.000 0.150 C5 N3 O4 O3 #29 37 45 32 32 -0.139 0.000 0.150 O3 N3 O4 C5 #5 32 45 32 37 0.151 0.000 0.150 C7 N4 O5 O6 #32 37 45 32 32 -2.375 0.019 0.150 C7 N4 O6 O5 #31 37 45 32 32 2.401 0.019 0.150 O5 N4 O6 C7 #7 32 45 32 37 -2.628 0.023 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4088 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C3 #3 C4 #4 C5 37 37 37 37 0 -1.510 0.005 0.000 7.000 0.000 C1 C3 #3 C4 #4 H1 37 37 37 5 0 179.206 0.001 0.000 7.000 0.000 C1 C3 #3 N2 #24 O1 37 37 45 32 0 -97.621 1.768 0.000 1.800 0.000 C1 C3 #3 N2 #24 O2 37 37 45 32 0 87.892 1.798 0.000 1.800 0.000 C1 C7 #7 C6 #6 C5 37 37 37 37 0 1.801 0.007 0.000 7.000 0.000 C1 C7 #7 C6 #6 H4 37 37 37 5 0 -179.332 0.001 0.000 7.000 0.000 C1 C7 #7 N4 #26 O5 37 37 45 32 0 123.071 1.264 0.000 1.800 0.000 C1 C7 #7 N4 #26 O6 37 37 45 32 0 -59.610 1.339 0.000 1.800 0.000 C1 N1 #23 C8 #8 C2 37 40 1 1 0 -64.306 0.003 0.000 0.000 0.250 C1 N1 #23 C8 #8 C9 37 40 1 1 0 58.641 0.000 0.000 0.000 0.250 C1 N1 #23 C8 #8 C10 37 40 1 1 0 176.198 0.002 0.000 0.000 0.250 C2 C8 #8 C9 #9 H5 1 1 1 5 0 -175.275 0.001 0.639 -0.630 0.264 C2 C8 #8 C9 #9 H6 1 1 1 5 0 -56.202 0.065 0.639 -0.630 0.264 C2 C8 #8 C9 #9 H7 1 1 1 5 0 63.281 -0.038 0.639 -0.630 0.264 C2 C8 #8 C10 #10 H8 1 1 1 5 0 -59.437 0.015 0.639 -0.630 0.264 C2 C8 #8 C10 #10 H9 1 1 1 5 0 -178.995 0.000 0.639 -0.630 0.264 C2 C8 #8 C10 #10 H10 1 1 1 5 0 60.715 -0.003 0.639 -0.630 0.264 C2 C8 #8 N1 #23 F1 1 1 40 11 0 57.655 0.001 0.000 0.000 0.250 C3 C1 #1 C7 #7 C6 37 37 37 37 0 -4.224 0.038 0.000 7.000 0.000 C3 C1 #1 C7 #7 N4 37 37 37 45 0 172.434 0.121 0.000 7.000 0.000 C3 C1 #1 N1 #23 C8 37 37 40 1 0 90.422 4.525 0.000 4.336 0.370 C3 C1 #1 N1 #23 F1 37 37 40 11 0 -31.560 1.096 0.000 4.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -1.284 0.004 0.000 7.000 0.000 C3 C4 #4 C5 #5 N3 37 37 37 45 0 -179.964 0.000 0.000 7.000 0.000 C4 C3 #3 C1 #1 C7 37 37 37 37 0 4.057 0.035 0.000 7.000 0.000 C4 C3 #3 C1 #1 N1 37 37 37 40 0 -178.779 0.003 0.000 7.000 0.000 C4 C3 #3 N2 #24 O1 37 37 45 32 0 83.658 1.778 0.000 1.800 0.000 C4 C3 #3 N2 #24 O2 37 37 45 32 0 -90.829 1.800 0.000 1.800 0.000 C4 C5 #5 C6 #6 C7 37 37 37 37 0 1.145 0.003 0.000 7.000 0.000 C4 C5 #5 C6 #6 H4 37 37 37 5 0 -177.709 0.011 0.000 7.000 0.000 C4 C5 #5 N3 #25 O3 37 37 45 32 0 -3.259 0.006 0.000 1.800 0.000 C4 C5 #5 N3 #25 O4 37 37 45 32 0 176.897 0.005 0.000 1.800 0.000 C5 C4 #4 C3 #3 N2 37 37 37 45 0 177.191 0.017 0.000 7.000 0.000 C5 C6 #6 C7 #7 N4 37 37 37 45 0 -175.010 0.053 0.000 7.000 0.000 C6 C5 #5 C4 #4 H1 37 37 37 5 0 177.992 0.009 0.000 7.000 0.000 C6 C5 #5 N3 #25 O3 37 37 45 32 0 178.062 0.002 0.000 1.800 0.000 C6 C5 #5 N3 #25 O4 37 37 45 32 0 -1.782 0.002 0.000 1.800 0.000 C6 C7 #7 C1 #1 N1 37 37 37 40 0 178.397 0.005 0.000 7.000 0.000 C6 C7 #7 N4 #26 O5 37 37 45 32 0 -59.986 1.350 0.000 1.800 0.000 C6 C7 #7 N4 #26 O6 37 37 45 32 0 117.333 1.421 0.000 1.800 0.000 C7 C1 #1 C3 #3 N2 37 37 37 45 0 -174.537 0.063 0.000 7.000 0.000 C7 C1 #1 N1 #23 C8 37 37 40 1 0 -92.567 4.537 0.000 4.336 0.370 C7 C1 #1 N1 #23 F1 37 37 40 11 0 145.450 1.287 0.000 4.000 0.000 C7 C6 #6 C5 #5 N3 37 37 37 45 0 179.825 0.000 0.000 7.000 0.000 C9 C8 #8 C2 #2 H2 1 1 1 5 0 179.653 0.000 0.639 -0.630 0.264 C9 C8 #8 C2 #2 H3 1 1 1 5 0 60.211 0.004 0.639 -0.630 0.264 C9 C8 #8 C2 #2 H11 1 1 1 5 0 -58.798 0.024 0.639 -0.630 0.264 C9 C8 #8 C10 #10 H8 1 1 1 5 0 -177.115 0.000 0.639 -0.630 0.264 C9 C8 #8 C10 #10 H9 1 1 1 5 0 63.327 -0.038 0.639 -0.630 0.264 C9 C8 #8 C10 #10 H10 1 1 1 5 0 -56.963 0.053 0.639 -0.630 0.264 C9 C8 #8 N1 #23 F1 1 1 40 11 0 -179.398 0.000 0.000 0.000 0.250 C10 C8 #8 C2 #2 H2 1 1 1 5 0 62.743 -0.031 0.639 -0.630 0.264 C10 C8 #8 C2 #2 H3 1 1 1 5 0 -56.699 0.057 0.639 -0.630 0.264 C10 C8 #8 C2 #2 H11 1 1 1 5 0 -175.708 0.001 0.639 -0.630 0.264 C10 C8 #8 C9 #9 H5 1 1 1 5 0 -57.668 0.042 0.639 -0.630 0.264 C10 C8 #8 C9 #9 H6 1 1 1 5 0 61.405 -0.013 0.639 -0.630 0.264 C10 C8 #8 C9 #9 H7 1 1 1 5 0 -179.112 0.000 0.639 -0.630 0.264 C10 C8 #8 N1 #23 F1 1 1 40 11 0 -61.841 0.001 0.000 0.000 0.250 H1 C4 #4 C3 #3 N2 5 37 37 45 0 -2.093 0.009 0.000 7.000 0.000 H1 C4 #4 C5 #5 N3 5 37 37 45 0 -0.689 0.001 0.000 7.000 0.000 H2 C2 #2 C8 #8 N1 5 1 1 40 0 -55.785 0.004 0.000 0.000 0.300 H3 C2 #2 C8 #8 N1 5 1 1 40 0 -175.227 0.005 0.000 0.000 0.300 H4 C6 #6 C5 #5 N3 5 37 37 45 0 0.971 0.002 0.000 7.000 0.000 H4 C6 #6 C7 #7 N4 5 37 37 45 0 3.856 0.032 0.000 7.000 0.000 H5 C9 #9 C8 #8 N1 5 1 1 40 0 59.546 0.000 0.000 0.000 0.300 H6 C9 #9 C8 #8 N1 5 1 1 40 0 178.619 0.000 0.000 0.000 0.300 H7 C9 #9 C8 #8 N1 5 1 1 40 0 -61.898 0.001 0.000 0.000 0.300 H8 C10 #10 C8 #8 N1 5 1 1 40 0 62.654 0.001 0.000 0.000 0.300 H9 C10 #10 C8 #8 N1 5 1 1 40 0 -56.904 0.002 0.000 0.000 0.300 H10 C10 #10 C8 #8 N1 5 1 1 40 0 -177.194 0.002 0.000 0.000 0.300 H11 C2 #2 C8 #8 N1 5 1 1 40 0 65.764 0.007 0.000 0.000 0.300 N1 C1 #1 C3 #3 N2 40 37 37 45 0 2.626 0.015 0.000 7.000 0.000 N1 C1 #1 C7 #7 N4 40 37 37 45 0 -4.945 0.052 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 24.6302 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 90.095 39.124 87.047 -47.923 26.828 24.143 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #2 C1 #1 3.180 0.591 1.255 -0.664 0.000 4.075 0.067 C3 #3 C2 #2 3.565 0.030 0.347 -0.318 0.000 4.075 0.067 C5 #5 C1 #1 2.881 2.916 4.441 -1.526 1.130 4.193 0.068 C6 #6 C3 #3 2.783 4.127 6.030 -1.903 -1.754 4.193 0.068 C7 #7 C2 #2 4.285 -0.061 0.035 -0.096 0.000 4.075 0.067 C7 #7 C4 #4 2.771 4.306 6.263 -1.957 -1.762 4.193 0.068 C8 #8 C3 #3 3.503 0.071 0.426 -0.356 3.441 4.075 0.067 C8 #8 C7 #7 3.432 0.135 0.541 -0.406 3.511 4.075 0.067 C9 #9 C1 #1 3.116 0.795 1.552 -0.756 0.000 4.075 0.067 C9 #9 C3 #3 4.214 -0.064 0.043 -0.107 0.000 4.075 0.067 C9 #9 C6 #6 4.574 -0.048 0.015 -0.062 0.000 4.075 0.067 C9 #9 C7 #7 3.415 0.153 0.572 -0.419 0.000 4.075 0.067 C10 #10 C1 #1 3.790 -0.048 0.166 -0.214 0.000 4.075 0.067 C10 #10 C7 #7 4.628 -0.045 0.013 -0.058 0.000 4.075 0.067 F1 #11 C2 #2 2.818 0.445 0.955 -0.509 0.000 3.604 0.052 F1 #11 C3 #3 2.731 1.161 1.911 -0.749 -0.631 3.797 0.045 F1 #11 C4 #4 4.115 -0.037 0.016 -0.053 0.634 3.797 0.045 F1 #11 C7 #7 3.529 -0.032 0.112 -0.144 -0.491 3.797 0.045 F1 #11 C9 #9 3.728 -0.049 0.033 -0.083 0.000 3.604 0.052 F1 #11 C10 #10 2.758 0.610 1.195 -0.584 0.000 3.604 0.052 H1 #12 C1 #1 3.465 -0.012 0.076 -0.089 1.063 3.793 0.025 H1 #12 C6 #6 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H1 #12 C7 #7 3.861 -0.024 0.020 -0.044 1.694 3.793 0.025 H2 #13 C1 #1 3.468 -0.013 0.075 -0.088 0.000 3.793 0.025 H2 #13 C3 #3 3.596 -0.021 0.048 -0.070 0.000 3.793 0.025 H2 #13 C9 #9 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H2 #13 C10 #10 2.778 0.294 0.595 -0.301 0.000 3.599 0.028 H2 #13 F1 #11 2.477 0.113 0.380 -0.267 0.000 2.981 0.040 H3 #14 C9 #9 2.746 0.346 0.670 -0.324 0.000 3.599 0.028 H3 #14 C10 #10 2.720 0.395 0.739 -0.344 0.000 3.599 0.028 H4 #15 C1 #1 3.473 -0.013 0.074 -0.087 1.060 3.793 0.025 H4 #15 C3 #3 3.873 -0.024 0.019 -0.043 1.689 3.793 0.025 H4 #15 C4 #4 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025 H5 #16 C1 #1 3.420 -0.007 0.089 -0.097 0.000 3.793 0.025 H5 #16 C2 #2 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H5 #16 C7 #7 3.399 -0.004 0.096 -0.100 0.000 3.793 0.025 H5 #16 C10 #10 2.714 0.406 0.756 -0.349 0.000 3.599 0.028 H6 #17 C2 #2 2.714 0.406 0.754 -0.349 0.000 3.599 0.028 H6 #17 C10 #10 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H6 #17 H3 #14 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H7 #18 C1 #1 2.894 0.304 0.588 -0.284 0.000 3.793 0.025 H7 #18 C2 #2 2.784 0.285 0.581 -0.297 0.000 3.599 0.028 H7 #18 C3 #3 3.833 -0.024 0.021 -0.046 0.000 3.793 0.025 H7 #18 C6 #6 3.899 -0.024 0.017 -0.041 0.000 3.793 0.025 H7 #18 C7 #7 2.980 0.196 0.431 -0.235 0.000 3.793 0.025 H7 #18 C10 #10 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028 H7 #18 H3 #14 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022 H8 #19 C2 #2 2.752 0.337 0.656 -0.320 0.000 3.599 0.028 H8 #19 C9 #9 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H8 #19 F1 #11 2.432 0.166 0.465 -0.300 0.000 2.981 0.040 H8 #19 H2 #13 2.579 0.015 0.123 -0.108 0.000 2.970 0.022 H8 #19 H3 #14 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H9 #20 C1 #1 4.000 -0.022 0.012 -0.035 0.000 3.793 0.025 H9 #20 C2 #2 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H9 #20 C9 #9 2.759 0.324 0.638 -0.314 0.000 3.599 0.028 H9 #20 F1 #11 3.136 -0.037 0.021 -0.057 0.000 2.981 0.040 H9 #20 H5 #16 2.533 0.030 0.152 -0.122 0.000 2.970 0.022 H9 #20 H6 #17 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022 H10 #21 C2 #2 2.761 0.321 0.634 -0.313 0.000 3.599 0.028 H10 #21 C9 #9 2.711 0.412 0.764 -0.352 0.000 3.599 0.028 H10 #21 H2 #13 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022 H10 #21 H3 #14 2.525 0.033 0.157 -0.124 0.000 2.970 0.022 H10 #21 H5 #16 3.015 -0.021 0.018 -0.039 0.000 2.970 0.022 H10 #21 H6 #17 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H11 #22 C1 #1 3.000 0.177 0.402 -0.225 0.000 3.793 0.025 H11 #22 C3 #3 3.118 0.087 0.263 -0.176 0.000 3.793 0.025 H11 #22 C7 #7 4.006 -0.022 0.012 -0.034 0.000 3.793 0.025 H11 #22 C9 #9 2.739 0.359 0.688 -0.329 0.000 3.599 0.028 H11 #22 C10 #10 3.468 -0.027 0.045 -0.071 0.000 3.599 0.028 H11 #22 F1 #11 3.298 -0.030 0.011 -0.041 0.000 2.981 0.040 H11 #22 H6 #17 3.036 -0.021 0.016 -0.037 0.000 2.970 0.022 H11 #22 H7 #18 2.578 0.015 0.124 -0.109 0.000 2.970 0.022 N1 #23 C4 #4 3.805 -0.054 0.151 -0.206 4.032 4.055 0.068 N1 #23 C5 #5 4.280 -0.062 0.034 -0.095 -4.244 4.055 0.068 N1 #23 C6 #6 3.757 -0.046 0.177 -0.224 4.084 4.055 0.068 N1 #23 H2 #13 2.768 0.283 0.589 -0.306 0.000 3.563 0.030 N1 #23 H3 #14 3.464 -0.029 0.043 -0.072 0.000 3.563 0.030 N1 #23 H5 #16 2.776 0.271 0.571 -0.300 0.000 3.563 0.030 N1 #23 H6 #17 3.457 -0.029 0.044 -0.072 0.000 3.563 0.030 N1 #23 H7 #18 2.801 0.235 0.518 -0.283 0.000 3.563 0.030 N1 #23 H8 #19 2.721 0.363 0.704 -0.341 0.000 3.563 0.030 N1 #23 H9 #20 2.668 0.473 0.860 -0.387 0.000 3.563 0.030 N1 #23 H10 #21 3.411 -0.027 0.052 -0.079 0.000 3.563 0.030 N1 #23 H11 #22 2.840 0.188 0.447 -0.259 0.000 3.563 0.030 N2 #24 C2 #2 3.422 0.077 0.453 -0.376 0.000 3.984 0.070 N2 #24 C5 #5 3.695 -0.015 0.265 -0.279 8.022 4.115 0.069 N2 #24 C6 #6 4.226 -0.067 0.049 -0.116 -10.566 4.115 0.069 N2 #24 C7 #7 3.737 -0.029 0.231 -0.260 7.934 4.115 0.069 N2 #24 C8 #8 3.797 -0.063 0.128 -0.191 28.896 3.984 0.070 N2 #24 F1 #11 2.575 1.777 2.790 -1.013 -6.082 3.672 0.051 N2 #24 H1 #12 2.570 0.968 1.519 -0.551 12.933 3.667 0.028 N2 #24 H2 #13 3.033 0.087 0.277 -0.190 0.000 3.667 0.028 N2 #24 H11 #22 3.103 0.049 0.214 -0.164 0.000 3.667 0.028 N2 #24 N1 #23 3.026 0.872 1.694 -0.822 -30.553 3.962 0.072 N3 #25 C1 #1 4.350 -0.062 0.034 -0.096 6.845 4.115 0.069 N3 #25 C3 #3 3.772 -0.038 0.206 -0.244 7.861 4.115 0.069 N3 #25 C7 #7 3.765 -0.036 0.211 -0.247 7.876 4.115 0.069 N3 #25 H1 #12 2.709 0.525 0.918 -0.394 12.282 3.667 0.028 N3 #25 H4 #15 2.711 0.519 0.911 -0.391 12.272 3.667 0.028 N4 #26 C3 #3 3.726 -0.025 0.239 -0.265 7.956 4.115 0.069 N4 #26 C4 #4 4.220 -0.067 0.050 -0.117 -10.580 4.115 0.069 N4 #26 C5 #5 3.706 -0.019 0.255 -0.274 7.998 4.115 0.069 N4 #26 C8 #8 3.630 -0.032 0.224 -0.256 30.213 3.984 0.070 N4 #26 C9 #9 3.276 0.247 0.745 -0.498 0.000 3.984 0.070 N4 #26 C10 #10 4.505 -0.048 0.014 -0.062 0.000 3.984 0.070 N4 #26 F1 #11 4.095 -0.038 0.012 -0.050 -3.851 3.672 0.051 N4 #26 H4 #15 2.606 0.830 1.334 -0.504 12.758 3.667 0.028 N4 #26 H5 #16 2.796 0.345 0.667 -0.321 0.000 3.667 0.028 N4 #26 H7 #18 3.090 0.056 0.224 -0.169 0.000 3.667 0.028 N4 #26 N1 #23 2.850 1.869 3.075 -1.206 -32.410 3.962 0.072 O1 #27 C1 #1 3.258 0.219 0.672 -0.453 -3.914 3.955 0.064 O1 #27 C2 #2 3.103 0.274 0.785 -0.511 0.000 3.795 0.069 O1 #27 C4 #4 3.035 0.732 1.447 -0.715 6.296 3.955 0.064 O1 #27 C5 #5 4.329 -0.051 0.020 -0.071 -5.244 3.955 0.064 O1 #27 C7 #7 4.477 -0.044 0.013 -0.057 -5.073 3.955 0.064 O1 #27 C8 #8 3.954 -0.065 0.041 -0.105 -15.918 3.795 0.069 O1 #27 F1 #11 3.276 -0.064 0.096 -0.159 2.751 3.374 0.066 O1 #27 H1 #12 3.009 -0.004 0.140 -0.144 -8.468 3.368 0.034 O1 #27 H2 #13 2.691 0.209 0.505 -0.296 0.000 3.368 0.034 O1 #27 H11 #22 2.608 0.343 0.705 -0.361 0.000 3.368 0.034 O1 #27 N1 #23 3.633 -0.069 0.114 -0.183 19.509 3.767 0.072 O2 #28 C1 #1 3.192 0.327 0.844 -0.517 -3.994 3.955 0.064 O2 #28 C2 #2 4.275 -0.049 0.015 -0.063 0.000 3.795 0.069 O2 #28 C4 #4 3.097 0.544 1.173 -0.629 6.174 3.955 0.064 O2 #28 C5 #5 4.348 -0.050 0.019 -0.069 -5.221 3.955 0.064 O2 #28 C7 #7 4.378 -0.049 0.017 -0.066 -5.186 3.955 0.064 O2 #28 F1 #11 2.659 0.502 1.119 -0.617 3.378 3.374 0.066 O2 #28 H1 #12 3.133 -0.025 0.085 -0.110 -8.137 3.368 0.034 O2 #28 H2 #13 3.676 -0.028 0.011 -0.039 0.000 3.368 0.034 O2 #28 N1 #23 3.536 -0.058 0.160 -0.218 20.035 3.767 0.072 O3 #29 C3 #3 4.150 -0.059 0.035 -0.094 -5.468 3.955 0.064 O3 #29 C4 #4 2.739 2.555 3.935 -1.379 6.966 3.955 0.064 O3 #29 C6 #6 3.576 -0.022 0.226 -0.248 5.357 3.955 0.064 O3 #29 H1 #12 2.449 0.790 1.332 -0.541 -10.365 3.368 0.034 O4 #30 C4 #4 3.577 -0.022 0.226 -0.248 5.356 3.955 0.064 O4 #30 C6 #6 2.738 2.560 3.941 -1.381 6.967 3.955 0.064 O4 #30 C7 #7 4.147 -0.059 0.035 -0.094 -5.473 3.955 0.064 O4 #30 H4 #15 2.451 0.782 1.320 -0.538 -10.356 3.368 0.034 O5 #31 C1 #1 3.410 0.062 0.400 -0.338 -3.744 3.955 0.064 O5 #31 C5 #5 4.213 -0.057 0.028 -0.085 -5.387 3.955 0.064 O5 #31 C6 #6 2.872 1.502 2.521 -1.019 6.648 3.955 0.064 O5 #31 C8 #8 4.150 -0.055 0.022 -0.077 -15.176 3.795 0.069 O5 #31 C9 #9 3.321 0.030 0.359 -0.329 0.000 3.795 0.069 O5 #31 H4 #15 2.716 0.177 0.456 -0.278 -9.363 3.368 0.034 O5 #31 H5 #16 2.740 0.151 0.414 -0.263 0.000 3.368 0.034 O5 #31 H7 #18 2.976 0.005 0.160 -0.154 0.000 3.368 0.034 O5 #31 N1 #23 3.746 -0.072 0.077 -0.150 18.926 3.767 0.072 O6 #32 C1 #1 2.980 0.943 1.747 -0.804 -4.274 3.955 0.064 O6 #32 C3 #3 4.242 -0.055 0.026 -0.081 -5.350 3.955 0.064 O6 #32 C5 #5 4.514 -0.043 0.011 -0.054 -5.032 3.955 0.064 O6 #32 C6 #6 3.321 0.141 0.541 -0.401 5.762 3.955 0.064 O6 #32 C8 #8 3.907 -0.067 0.048 -0.114 -16.109 3.795 0.069 O6 #32 C9 #9 3.835 -0.069 0.060 -0.129 0.000 3.795 0.069 O6 #32 H4 #15 3.504 -0.033 0.021 -0.053 -7.289 3.368 0.034 O6 #32 H5 #16 3.193 -0.030 0.067 -0.098 0.000 3.368 0.034 O6 #32 N1 #23 2.974 0.534 1.202 -0.668 23.759 3.767 0.072 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,5-DIHYDRO-5-ISOPROPYLIDENE-1-METHYL-1H-1,2-DIAZEPIN-4-ONE 981051412 New Structure Name/Conformational Index: FECXEQ RING 1 HAS 1 SUBRINGS ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=N C2 #2 C=OR C3 #3 C=C C4 #4 C=C C5 #5 C=C C6 #6 C=C C7 #7 CR C8 #8 CR C9 #9 CR N1 #10 NC=C N2 #11 N=C O1 #12 O=CR H1 #13 HC H4 #14 HC H5 #15 HC H71 #16 HC H72 #17 HC H73 #18 HC H81 #19 HC H82 #20 HC H83 #21 HC H91 #22 HC H92 #23 HC H93 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 3 C3 #3 2 C4 #4 2 C5 #5 2 C6 #6 2 C7 #7 1 C8 #8 1 C9 #9 1 N1 #10 40 N2 #11 9 O1 #12 7 H1 #13 5 H4 #14 5 H5 #15 5 H71 #16 5 H72 #17 5 H73 #18 5 H81 #19 5 H82 #20 5 H83 #21 5 H91 #22 5 H92 #23 5 H93 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N1 #10 0.000 N2 #11 0.000 O1 #12 0.000 H1 #13 0.000 H4 #14 0.000 H5 #15 0.000 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.390 C2 #2 0.556 C3 #3 0.014 C4 #4 -0.150 C5 #5 -0.050 C6 #6 -0.276 C7 #7 0.138 C8 #8 0.138 C9 #9 0.369 N1 #10 -0.427 N2 #11 -0.492 O1 #12 -0.570 H1 #13 0.060 H4 #14 0.150 H5 #15 0.150 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H81 #19 0.000 H82 #20 0.000 H83 #21 0.000 H91 #22 0.000 H92 #23 0.000 H93 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 89.73556 Bond Stretching 2.05685 Angle Bending 9.97021 Out-of-Plane Bending -0.08787 Stretch-Bend 0.71961 Bond Torsion Rotatable Bonds -2.49255 Ring Bonds 12.04989 Total Torsion 9.55734 Nonbonded vdW Repulsion 43.65909 vdW Attraction -23.09303 Net vdW 20.56607 Electrostatic 46.95335 RMS gradient = 2.84E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 3 3 1 1.492 1.489 0.003 0.003 4.418 C1 #1 N2 #11 3 9 0 1.295 1.290 0.005 0.020 10.077 C1 #1 H1 #13 3 5 0 1.101 1.101 0.000 0.000 4.650 C2 #2 C3 #3 3 2 1 1.496 1.468 0.028 0.251 4.565 C2 #2 O1 #12 3 7 0 1.225 1.222 0.003 0.006 12.950 C3 #3 C4 #4 2 2 1 1.453 1.430 0.023 0.185 5.310 C3 #3 C6 #6 2 2 0 1.358 1.333 0.025 0.422 9.505 C4 #4 C5 #5 2 2 0 1.340 1.333 0.007 0.033 9.505 C4 #4 H4 #14 2 5 0 1.084 1.083 0.001 0.001 5.170 C5 #5 N1 #10 2 40 0 1.388 1.370 0.018 0.134 6.110 C5 #5 H5 #15 2 5 0 1.090 1.083 0.007 0.016 5.170 C6 #6 C7 #7 2 1 0 1.516 1.482 0.034 0.357 4.539 C6 #6 C8 #8 2 1 0 1.512 1.482 0.030 0.282 4.539 C7 #7 H71 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #7 H72 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #7 H73 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #8 H81 #19 1 5 0 1.090 1.093 -0.003 0.002 4.766 C8 #8 H82 #20 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #8 H83 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #9 N1 #10 1 40 0 1.472 1.446 0.026 0.226 4.922 C9 #9 H91 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #9 H92 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #9 H93 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 N1 #10 N2 #11 40 9 0 1.370 1.352 0.018 0.104 4.382 TOTAL BOND STRAIN ENERGY = 2.0569 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N2 3 3 9 1 126.517 115.704 10.813 2.488 1.050 C2 C1 #1 H1 3 3 5 1 113.914 113.762 0.152 0.000 0.943 N2 C1 #1 H1 9 3 5 0 119.565 119.491 0.074 0.000 0.623 C1 C2 #2 C3 3 3 2 2 116.765 113.239 3.526 0.254 0.957 C1 C2 #2 O1 3 3 7 1 118.292 117.024 1.268 0.032 0.919 C3 C2 #2 O1 2 3 7 1 124.834 122.623 2.211 0.099 0.936 C2 C3 #3 C4 3 2 2 2 116.730 118.456 -1.726 0.059 0.893 C2 C3 #3 C6 3 2 2 1 118.435 111.297 7.138 0.578 0.545 C4 C3 #3 C6 2 2 2 1 124.725 121.550 3.175 0.161 0.747 C3 C4 #4 C5 2 2 2 1 125.920 121.550 4.370 0.303 0.747 C3 C4 #4 H4 2 2 5 1 118.006 118.442 -0.436 0.002 0.463 C5 C4 #4 H4 2 2 5 0 115.968 121.004 -5.036 0.308 0.535 C4 C5 #5 N1 2 2 40 0 131.701 126.830 4.871 0.388 0.773 C4 C5 #5 H5 2 2 5 0 117.018 121.004 -3.986 0.192 0.535 N1 C5 #5 H5 40 2 5 0 111.276 112.322 -1.046 0.014 0.568 C3 C6 #6 C7 2 2 1 0 123.668 122.141 1.527 0.034 0.672 C3 C6 #6 C8 2 2 1 0 125.185 122.141 3.044 0.134 0.672 C7 C6 #6 C8 1 2 1 0 111.141 118.043 -6.902 0.823 0.752 C6 C7 #7 H71 2 1 5 0 113.559 110.292 3.267 0.145 0.632 C6 C7 #7 H72 2 1 5 0 110.073 110.292 -0.219 0.001 0.632 C6 C7 #7 H73 2 1 5 0 110.314 110.292 0.022 0.000 0.632 H71 C7 #7 H72 5 1 5 0 108.969 108.836 0.133 0.000 0.516 H71 C7 #7 H73 5 1 5 0 105.584 108.836 -3.252 0.122 0.516 H72 C7 #7 H73 5 1 5 0 108.125 108.836 -0.711 0.006 0.516 C6 C8 #8 H81 2 1 5 0 114.764 110.292 4.472 0.268 0.632 C6 C8 #8 H82 2 1 5 0 109.966 110.292 -0.326 0.001 0.632 C6 C8 #8 H83 2 1 5 0 109.762 110.292 -0.530 0.004 0.632 H81 C8 #8 H82 5 1 5 0 106.873 108.836 -1.963 0.044 0.516 H81 C8 #8 H83 5 1 5 0 106.993 108.836 -1.843 0.039 0.516 H82 C8 #8 H83 5 1 5 0 108.245 108.836 -0.591 0.004 0.516 N1 C9 #9 H91 40 1 5 0 110.752 109.870 0.882 0.012 0.719 N1 C9 #9 H92 40 1 5 0 110.622 109.870 0.752 0.009 0.719 N1 C9 #9 H93 40 1 5 0 110.424 109.870 0.554 0.005 0.719 H91 C9 #9 H92 5 1 5 0 107.417 108.836 -1.419 0.023 0.516 H91 C9 #9 H93 5 1 5 0 108.869 108.836 0.033 0.000 0.516 H92 C9 #9 H93 5 1 5 0 108.673 108.836 -0.163 0.000 0.516 C5 N1 #10 C9 2 40 1 0 118.960 118.873 0.087 0.000 0.998 C5 N1 #10 N2 2 40 9 0 123.271 119.196 4.075 0.395 1.118 C9 N1 #10 N2 1 40 9 0 111.318 113.198 -1.880 0.094 1.203 C1 N2 #11 N1 3 9 40 0 119.704 109.440 10.264 2.926 1.365 TOTAL ANGLE STRAIN ENERGY = 9.9702 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N2 3 3 9 1 126.517 10.813 0.003 0.024 0.300 N2 C1 #1 C2 9 3 3 1 126.517 10.813 0.005 0.043 0.300 C2 C1 #1 H1 3 3 5 1 113.914 0.152 0.003 0.000 0.251 H1 C1 #1 C2 5 3 3 1 113.914 0.152 0.000 0.000 0.133 N2 C1 #1 H1 9 3 5 0 119.565 0.074 0.005 0.001 0.669 H1 C1 #1 N2 5 3 9 0 119.565 0.074 0.000 0.000 0.037 C1 C2 #2 C3 3 3 2 3 116.765 3.526 0.003 0.008 0.300 C3 C2 #2 C1 2 3 3 3 116.765 3.526 0.028 0.076 0.300 C1 C2 #2 O1 3 3 7 1 118.292 1.268 0.003 -0.001 -0.093 O1 C2 #2 C1 7 3 3 1 118.292 1.268 0.003 0.007 0.866 C3 C2 #2 O1 2 3 7 1 124.834 2.211 0.028 0.034 0.214 O1 C2 #2 C3 7 3 2 1 124.834 2.211 0.003 0.011 0.794 C2 C3 #3 C4 3 2 2 3 116.730 -1.726 0.028 -0.037 0.300 C4 C3 #3 C2 2 2 3 3 116.730 -1.726 0.023 -0.029 0.300 C2 C3 #3 C6 3 2 2 2 118.435 7.138 0.028 0.057 0.112 C6 C3 #3 C2 2 2 3 2 118.435 7.138 0.025 0.071 0.155 C4 C3 #3 C6 2 2 2 1 124.725 3.175 0.023 0.045 0.250 C6 C3 #3 C4 2 2 2 1 124.725 3.175 0.025 0.045 0.219 C3 C4 #4 C5 2 2 2 1 125.920 4.370 0.023 0.062 0.250 C5 C4 #4 C3 2 2 2 1 125.920 4.370 0.007 0.017 0.219 C3 C4 #4 H4 2 2 5 1 118.006 -0.436 0.023 -0.007 0.267 H4 C4 #4 C3 5 2 2 1 118.006 -0.436 0.001 0.000 0.159 C5 C4 #4 H4 2 2 5 0 115.968 -5.036 0.007 -0.018 0.207 H4 C4 #4 C5 5 2 2 0 115.968 -5.036 0.001 -0.002 0.157 C4 C5 #5 N1 2 2 40 0 131.701 4.871 0.007 0.025 0.289 N1 C5 #5 C4 40 2 2 0 131.701 4.871 0.018 0.085 0.390 C4 C5 #5 H5 2 2 5 0 117.018 -3.986 0.007 -0.014 0.207 H5 C5 #5 C4 5 2 2 0 117.018 -3.986 0.007 -0.010 0.157 N1 C5 #5 H5 40 2 5 0 111.276 -1.046 0.018 -0.022 0.463 H5 C5 #5 N1 5 2 40 0 111.276 -1.046 0.007 -0.001 0.070 C3 C6 #6 C7 2 2 1 0 123.668 1.527 0.025 0.020 0.207 C7 C6 #6 C3 1 2 2 0 123.668 1.527 0.034 0.027 0.203 C3 C6 #6 C8 2 2 1 0 125.185 3.044 0.025 0.040 0.207 C8 C6 #6 C3 1 2 2 0 125.185 3.044 0.030 0.047 0.203 C7 C6 #6 C8 1 2 1 0 111.141 -6.902 0.034 -0.148 0.250 C8 C6 #6 C7 1 2 1 0 111.141 -6.902 0.030 -0.131 0.250 C6 C7 #7 H71 2 1 5 0 113.559 3.267 0.034 0.066 0.234 H71 C7 #7 C6 5 1 2 0 113.559 3.267 0.000 0.000 0.088 C6 C7 #7 H72 2 1 5 0 110.073 -0.219 0.034 -0.004 0.234 H72 C7 #7 C6 5 1 2 0 110.073 -0.219 0.002 0.000 0.088 C6 C7 #7 H73 2 1 5 0 110.314 0.022 0.034 0.000 0.234 H73 C7 #7 C6 5 1 2 0 110.314 0.022 0.003 0.000 0.088 H71 C7 #7 H72 5 1 5 0 108.969 0.133 0.000 0.000 0.115 H72 C7 #7 H71 5 1 5 0 108.969 0.133 0.002 0.000 0.115 H71 C7 #7 H73 5 1 5 0 105.584 -3.252 0.000 0.000 0.115 H73 C7 #7 H71 5 1 5 0 105.584 -3.252 0.003 -0.003 0.115 H72 C7 #7 H73 5 1 5 0 108.125 -0.711 0.002 0.000 0.115 H73 C7 #7 H72 5 1 5 0 108.125 -0.711 0.003 -0.001 0.115 C6 C8 #8 H81 2 1 5 0 114.764 4.472 0.030 0.080 0.234 H81 C8 #8 C6 5 1 2 0 114.764 4.472 -0.003 -0.003 0.088 C6 C8 #8 H82 2 1 5 0 109.966 -0.326 0.030 -0.006 0.234 H82 C8 #8 C6 5 1 2 0 109.966 -0.326 0.003 0.000 0.088 C6 C8 #8 H83 2 1 5 0 109.762 -0.530 0.030 -0.009 0.234 H83 C8 #8 C6 5 1 2 0 109.762 -0.530 0.003 0.000 0.088 H81 C8 #8 H82 5 1 5 0 106.873 -1.963 -0.003 0.001 0.115 H82 C8 #8 H81 5 1 5 0 106.873 -1.963 0.003 -0.001 0.115 H81 C8 #8 H83 5 1 5 0 106.993 -1.843 -0.003 0.001 0.115 H83 C8 #8 H81 5 1 5 0 106.993 -1.843 0.003 -0.001 0.115 H82 C8 #8 H83 5 1 5 0 108.245 -0.591 0.003 0.000 0.115 H83 C8 #8 H82 5 1 5 0 108.245 -0.591 0.003 0.000 0.115 N1 C9 #9 H91 40 1 5 0 110.752 0.882 0.026 0.019 0.335 H91 C9 #9 N1 5 1 40 0 110.752 0.882 0.003 0.000 0.023 N1 C9 #9 H92 40 1 5 0 110.622 0.752 0.026 0.016 0.335 H92 C9 #9 N1 5 1 40 0 110.622 0.752 0.003 0.000 0.023 N1 C9 #9 H93 40 1 5 0 110.424 0.554 0.026 0.012 0.335 H93 C9 #9 N1 5 1 40 0 110.424 0.554 0.002 0.000 0.023 H91 C9 #9 H92 5 1 5 0 107.417 -1.419 0.003 -0.001 0.115 H92 C9 #9 H91 5 1 5 0 107.417 -1.419 0.003 -0.001 0.115 H91 C9 #9 H93 5 1 5 0 108.869 0.033 0.003 0.000 0.115 H93 C9 #9 H91 5 1 5 0 108.869 0.033 0.002 0.000 0.115 H92 C9 #9 H93 5 1 5 0 108.673 -0.163 0.003 0.000 0.115 H93 C9 #9 H92 5 1 5 0 108.673 -0.163 0.002 0.000 0.115 C5 N1 #10 C9 2 40 1 0 118.960 0.087 0.018 0.001 0.300 C9 N1 #10 C5 1 40 2 0 118.960 0.087 0.026 0.002 0.300 C5 N1 #10 N2 2 40 9 0 123.271 4.075 0.018 0.055 0.300 N2 N1 #10 C5 9 40 2 0 123.271 4.075 0.018 0.057 0.300 C9 N1 #10 N2 1 40 9 0 111.318 -1.880 0.026 -0.037 0.300 N2 N1 #10 C9 9 40 1 0 111.318 -1.880 0.018 -0.026 0.300 C1 N2 #11 N1 3 9 40 0 119.704 10.264 0.005 0.040 0.300 N1 N2 #11 C1 40 9 3 0 119.704 10.264 0.018 0.143 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7196 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N2 H1 #13 3 3 9 5 0.661 0.001 0.130 C2 C1 H1 N2 #11 3 3 5 9 -0.581 0.001 0.130 N2 C1 H1 C2 #2 9 3 5 3 0.611 0.001 0.130 C1 C2 C3 O1 #12 3 3 2 7 3.169 0.029 0.130 C1 C2 O1 C3 #3 3 3 7 2 -3.213 0.029 0.130 C3 C2 O1 C1 #1 2 3 7 3 3.447 0.034 0.130 C2 C3 C4 C6 #6 3 2 2 2 -3.202 0.004 0.020 C2 C3 C6 C4 #4 3 2 2 2 3.252 0.005 0.020 C4 C3 C6 C2 #2 2 2 2 3 -3.480 0.005 0.020 C3 C4 C5 H4 #14 2 2 2 5 -3.453 0.003 0.013 C3 C4 H4 C5 #5 2 2 5 2 3.167 0.003 0.013 C5 C4 H4 C3 #3 2 2 5 2 -3.110 0.003 0.013 C4 C5 N1 H5 #15 2 2 40 5 -0.820 0.000 0.012 C4 C5 H5 N1 #10 2 2 5 40 0.687 0.000 0.012 N1 C5 H5 C4 #4 40 2 5 2 -0.657 0.000 0.012 C3 C6 C7 C8 #8 2 2 1 1 -0.778 0.000 0.030 C3 C6 C8 C7 #7 2 2 1 1 0.793 0.000 0.030 C7 C6 C8 C3 #3 1 2 1 2 -0.695 0.000 0.030 C5 N1 C9 N2 #11 2 40 1 9 -25.249 -0.070 -0.005 C5 N1 N2 C9 #9 2 40 9 1 26.512 -0.077 -0.005 C9 N1 N2 C5 #5 1 40 9 2 -23.617 -0.061 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0879 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 3 3 2 2 1 54.158 1.643 0.000 2.500 0.000 C1 C2 #2 C3 #3 C6 3 3 2 2 1 -129.484 1.489 0.000 2.500 0.000 C1 N2 #11 N1 #10 C5 3 9 40 2 0 50.246 2.128 0.000 3.600 0.000 C1 N2 #11 N1 #10 C9 3 9 40 1 0 -158.385 0.488 0.000 3.600 0.000 C2 C1 #1 N2 #11 N1 3 3 9 40 0 0.234 0.000 0.000 16.000 0.000 C2 C3 #3 C4 #4 C5 3 2 2 2 1 -9.268 0.047 0.000 1.800 0.000 C2 C3 #3 C4 #4 H4 3 2 2 5 1 166.820 0.094 0.000 1.800 0.000 C2 C3 #3 C6 #6 C7 3 2 2 1 0 4.852 0.086 0.000 12.000 0.000 C2 C3 #3 C6 #6 C8 3 2 2 1 0 -176.101 0.055 0.000 12.000 0.000 C3 C2 #2 C1 #1 N2 2 3 3 9 1 -60.801 0.457 0.000 0.600 0.000 C3 C2 #2 C1 #1 H1 2 3 3 5 1 119.922 0.451 0.000 0.600 0.000 C3 C4 #4 C5 #5 N1 2 2 2 40 0 -4.689 0.080 0.000 12.000 0.000 C3 C4 #4 C5 #5 H5 2 2 2 5 0 174.391 0.115 0.000 12.000 0.000 C3 C6 #6 C7 #7 H71 2 2 1 5 0 21.724 0.047 0.501 -0.410 -0.535 C3 C6 #6 C7 #7 H72 2 2 1 5 0 -100.748 -0.602 0.501 -0.410 -0.535 C3 C6 #6 C7 #7 H73 2 2 1 5 0 140.014 -0.512 0.501 -0.410 -0.535 C3 C6 #6 C8 #8 H81 2 2 1 5 0 1.812 -0.033 0.501 -0.410 -0.535 C3 C6 #6 C8 #8 H82 2 2 1 5 0 -118.698 -0.720 0.501 -0.410 -0.535 C3 C6 #6 C8 #8 H83 2 2 1 5 0 122.325 -0.709 0.501 -0.410 -0.535 C4 C3 #3 C2 #2 O1 2 2 3 7 1 -129.703 1.236 0.362 1.978 0.000 C4 C3 #3 C6 #6 C7 2 2 2 1 0 -179.107 0.003 0.000 12.000 0.000 C4 C3 #3 C6 #6 C8 2 2 2 1 0 -0.059 0.000 0.000 12.000 0.000 C4 C5 #5 N1 #10 C9 2 2 40 1 0 176.172 0.016 0.000 3.700 0.000 C4 C5 #5 N1 #10 N2 2 2 40 9 0 -34.504 1.187 0.000 3.700 0.000 C5 C4 #4 C3 #3 C6 2 2 2 2 1 174.629 0.032 0.094 1.621 0.877 C5 N1 #10 C9 #9 H91 2 40 1 5 0 -45.702 0.033 0.000 0.000 0.250 C5 N1 #10 C9 #9 H92 2 40 1 5 0 -164.687 0.038 0.000 0.000 0.250 C5 N1 #10 C9 #9 H93 2 40 1 5 0 74.971 0.036 0.000 0.000 0.250 C6 C3 #3 C2 #2 O1 2 2 3 7 1 46.655 1.351 0.362 1.978 0.000 C6 C3 #3 C4 #4 H4 2 2 2 5 1 -9.283 -0.468 0.317 1.421 -0.870 C7 C6 #6 C8 #8 H81 1 2 1 5 0 -179.038 0.000 0.000 -0.184 0.220 C7 C6 #6 C8 #8 H82 1 2 1 5 0 60.452 -0.139 0.000 -0.184 0.220 C7 C6 #6 C8 #8 H83 1 2 1 5 0 -58.525 -0.134 0.000 -0.184 0.220 C8 C6 #6 C7 #7 H71 1 2 1 5 0 -157.441 0.041 0.000 -0.184 0.220 C8 C6 #6 C7 #7 H72 1 2 1 5 0 80.087 -0.123 0.000 -0.184 0.220 C8 C6 #6 C7 #7 H73 1 2 1 5 0 -39.151 -0.014 0.000 -0.184 0.220 C9 N1 #10 C5 #5 H5 1 40 2 5 0 -2.948 0.010 0.000 3.700 0.000 N1 C5 #5 C4 #4 H4 40 2 2 5 0 179.153 0.003 0.000 12.000 0.000 N1 N2 #11 C1 #1 H1 40 9 3 5 0 179.474 0.001 0.000 16.000 0.000 N2 C1 #1 C2 #2 O1 9 3 3 7 1 122.799 0.424 0.000 0.600 0.000 N2 N1 #10 C5 #5 H5 9 40 2 5 0 146.376 1.135 0.000 3.700 0.000 N2 N1 #10 C9 #9 H91 9 40 1 5 0 161.549 0.054 0.000 0.000 0.250 N2 N1 #10 C9 #9 H92 9 40 1 5 0 42.564 0.049 0.000 0.000 0.250 N2 N1 #10 C9 #9 H93 9 40 1 5 0 -77.779 0.050 0.000 0.000 0.250 O1 C2 #2 C1 #1 H1 7 3 3 5 1 -56.478 0.120 0.000 0.177 -0.412 H4 C4 #4 C5 #5 H5 5 2 2 5 0 -1.767 0.011 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.5573 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 65.027 20.566 43.659 -23.093 46.953 -2.493 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 3.065 1.070 1.943 -0.873 -4.677 4.095 0.067 C5 #5 C1 #1 2.939 1.793 2.937 -1.143 -1.625 4.095 0.067 C5 #5 C2 #2 2.929 1.862 3.029 -1.167 -2.323 4.095 0.067 C6 #6 C1 #1 3.626 0.007 0.302 -0.295 -7.303 4.095 0.067 C6 #6 C5 #5 3.730 0.000 0.290 -0.291 0.911 4.193 0.068 C7 #7 C1 #1 4.089 -0.065 0.045 -0.110 4.324 3.961 0.068 C7 #7 C2 #2 2.914 1.349 2.337 -0.987 6.452 3.961 0.068 C7 #7 C4 #4 3.897 -0.061 0.117 -0.178 -1.308 4.075 0.067 C8 #8 C2 #2 3.894 -0.067 0.084 -0.152 4.849 3.961 0.068 C8 #8 C4 #4 3.058 1.030 1.885 -0.855 -1.661 4.075 0.067 C8 #8 C5 #5 4.394 -0.056 0.025 -0.081 -0.516 4.075 0.067 C9 #9 C1 #1 3.536 -0.006 0.278 -0.284 9.997 3.961 0.068 C9 #9 C2 #2 4.268 -0.057 0.026 -0.083 15.772 3.961 0.068 C9 #9 C3 #3 4.572 -0.048 0.015 -0.062 0.382 4.075 0.067 C9 #9 C4 #4 3.766 -0.043 0.179 -0.223 -3.614 4.075 0.067 N1 #10 C2 #2 2.862 1.609 2.707 -1.098 -20.294 3.938 0.070 N1 #10 C3 #3 3.120 0.745 1.488 -0.743 -0.483 4.055 0.068 N1 #10 C6 #6 4.471 -0.052 0.019 -0.072 8.671 4.055 0.068 N2 #11 C3 #3 3.184 0.458 1.057 -0.598 -0.546 4.015 0.066 N2 #11 C4 #4 3.100 0.691 1.401 -0.709 5.835 4.015 0.066 N2 #11 C6 #6 4.443 -0.051 0.018 -0.068 10.051 4.015 0.066 O1 #12 C4 #4 3.532 -0.018 0.220 -0.238 5.944 3.916 0.061 O1 #12 C5 #5 3.962 -0.060 0.052 -0.113 2.359 3.916 0.061 O1 #12 C6 #6 2.978 0.785 1.502 -0.717 12.957 3.916 0.061 O1 #12 C7 #7 2.944 0.533 1.170 -0.637 -8.738 3.747 0.067 O1 #12 N1 #10 3.790 -0.069 0.054 -0.123 21.051 3.717 0.070 O1 #12 N2 #11 3.398 -0.051 0.180 -0.231 20.257 3.655 0.072 H1 #13 C3 #3 3.311 0.013 0.132 -0.119 0.064 3.793 0.025 H1 #13 C4 #4 4.037 -0.022 0.011 -0.033 -0.731 3.793 0.025 H1 #13 C5 #5 3.996 -0.022 0.013 -0.035 -0.246 3.793 0.025 H1 #13 N1 #10 3.309 -0.021 0.075 -0.096 -1.900 3.563 0.030 H1 #13 O1 #12 2.705 0.120 0.373 -0.253 -3.091 3.280 0.036 H4 #14 C2 #2 3.484 -0.025 0.047 -0.072 5.874 3.633 0.027 H4 #14 C6 #6 2.745 0.596 0.993 -0.397 -3.694 3.793 0.025 H4 #14 C8 #8 2.733 0.370 0.704 -0.334 2.473 3.599 0.028 H4 #14 N1 #10 3.397 -0.027 0.054 -0.081 -4.629 3.563 0.030 H5 #15 C3 #3 3.438 -0.009 0.084 -0.093 0.154 3.793 0.025 H5 #15 C9 #9 2.511 1.027 1.600 -0.573 5.383 3.599 0.028 H5 #15 N2 #11 3.272 -0.025 0.070 -0.095 -5.532 3.489 0.031 H5 #15 H4 #14 2.310 0.202 0.422 -0.220 2.375 2.970 0.022 H71 #16 C1 #1 3.528 -0.027 0.040 -0.066 0.000 3.633 0.027 H71 #16 C2 #2 2.566 0.882 1.401 -0.519 0.000 3.633 0.027 H71 #16 C3 #3 2.739 0.613 1.016 -0.403 0.000 3.793 0.025 H71 #16 C8 #8 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028 H71 #16 O1 #12 2.470 0.534 0.988 -0.454 0.000 3.280 0.036 H72 #17 C2 #2 3.404 -0.022 0.062 -0.084 0.000 3.633 0.027 H72 #17 C3 #3 3.125 0.084 0.257 -0.173 0.000 3.793 0.025 H72 #17 C8 #8 2.913 0.135 0.357 -0.221 0.000 3.599 0.028 H72 #17 O1 #12 3.092 -0.030 0.076 -0.106 0.000 3.280 0.036 H73 #18 C2 #2 3.860 -0.024 0.013 -0.037 0.000 3.633 0.027 H73 #18 C3 #3 3.337 0.007 0.120 -0.113 0.000 3.793 0.025 H73 #18 C8 #8 2.600 0.695 1.154 -0.459 0.000 3.599 0.028 H81 #19 C3 #3 2.755 0.572 0.961 -0.389 0.000 3.793 0.025 H81 #19 C4 #4 2.698 0.727 1.171 -0.444 0.000 3.793 0.025 H81 #19 C5 #5 3.966 -0.023 0.014 -0.037 0.000 3.793 0.025 H81 #19 C7 #7 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H81 #19 H4 #14 2.029 0.984 1.487 -0.503 0.000 2.970 0.022 H82 #20 C3 #3 3.243 0.032 0.168 -0.136 0.000 3.793 0.025 H82 #20 C4 #4 3.787 -0.025 0.025 -0.050 0.000 3.793 0.025 H82 #20 C7 #7 2.747 0.345 0.669 -0.323 0.000 3.599 0.028 H82 #20 H73 #18 2.408 0.101 0.270 -0.169 0.000 2.970 0.022 H83 #21 C3 #3 3.260 0.027 0.158 -0.132 0.000 3.793 0.025 H83 #21 C4 #4 3.822 -0.024 0.022 -0.047 0.000 3.793 0.025 H83 #21 C7 #7 2.728 0.379 0.717 -0.338 0.000 3.599 0.028 H83 #21 H72 #17 2.728 -0.012 0.063 -0.075 0.000 2.970 0.022 H83 #21 H73 #18 2.822 -0.019 0.041 -0.060 0.000 2.970 0.022 H91 #22 C4 #4 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025 H91 #22 C5 #5 2.683 0.775 1.235 -0.460 0.000 3.793 0.025 H91 #22 N2 #11 3.275 -0.025 0.069 -0.094 0.000 3.489 0.031 H91 #22 H5 #15 2.403 0.105 0.276 -0.171 0.000 2.970 0.022 H92 #23 C1 #1 3.650 -0.027 0.026 -0.053 0.000 3.633 0.027 H92 #23 C5 #5 3.366 0.001 0.108 -0.107 0.000 3.793 0.025 H92 #23 N2 #11 2.511 0.808 1.330 -0.523 0.000 3.489 0.031 H93 #24 C5 #5 2.875 0.333 0.629 -0.296 0.000 3.793 0.025 H93 #24 N2 #11 2.768 0.213 0.493 -0.280 0.000 3.489 0.031 H93 #24 H5 #15 2.724 -0.012 0.064 -0.076 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-OXO-2-PYRROLIDINYL-PHOSPHONIC ACID 981051412 New Structure Name/Conformational Index: FEGSEP RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 O1 #2 OPO2 O2 #3 OPO2 O3 #4 OP O4 #5 O=CN N1 #6 NC=O C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 C=ON H1 #11 HOP H2 #12 HOP H3 #13 HC H4 #14 HNCO H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 6 O2 #3 6 O3 #4 32 O4 #5 7 N1 #6 10 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 3 H1 #11 24 H2 #12 24 H3 #13 5 H4 #14 28 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.242 O1 #2 -0.771 O2 #3 -0.771 O3 #4 -0.700 O4 #5 -0.570 N1 #6 -0.730 C1 #7 0.300 C2 #8 0.000 C3 #9 0.061 C4 #10 0.569 H1 #11 0.500 H2 #12 0.500 H3 #13 0.000 H4 #14 0.370 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -82.52080 Bond Stretching 1.12346 Angle Bending 12.98411 Out-of-Plane Bending -0.87008 Stretch-Bend -0.98656 Bond Torsion Rotatable Bonds -24.09033 Ring Bonds 2.66470 Total Torsion -21.42563 Nonbonded vdW Repulsion 10.09669 vdW Attraction -9.45100 Net vdW 0.64569 Electrostatic -73.99179 RMS gradient = 3.12E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 6 0 1.604 1.630 -0.026 0.275 5.243 P1 #1 O2 #3 25 6 0 1.605 1.630 -0.025 0.246 5.243 P1 #1 O3 #4 25 32 0 1.491 1.510 -0.019 0.228 8.296 P1 #1 C1 #7 25 1 0 1.803 1.810 -0.007 0.012 2.980 O1 #2 H1 #11 6 24 0 0.975 0.981 -0.006 0.022 7.403 O2 #3 H2 #12 6 24 0 0.978 0.981 -0.003 0.004 7.403 O4 #5 C4 #10 7 3 0 1.217 1.222 -0.005 0.021 12.950 N1 #6 C1 #7 10 1 0 1.444 1.436 0.008 0.021 4.664 N1 #6 C4 #10 10 3 0 1.380 1.369 0.011 0.052 5.829 N1 #6 H4 #14 10 28 0 1.015 1.015 0.000 0.000 6.663 C1 #7 C2 #8 1 1 0 1.519 1.508 0.011 0.037 4.258 C1 #7 H3 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #8 C3 #9 1 1 0 1.529 1.508 0.021 0.124 4.258 C2 #8 H5 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #8 H6 #16 1 5 0 1.097 1.093 0.004 0.006 4.766 C3 #9 C4 #10 1 3 0 1.508 1.492 0.016 0.074 4.190 C3 #9 H7 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #9 H8 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.1235 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 6 0 99.676 99.311 0.365 0.005 1.769 O1 P1 #1 O3 6 25 32 0 113.828 109.688 4.140 0.548 1.501 O1 P1 #1 C1 6 25 1 0 106.385 98.288 8.097 1.890 1.394 O2 P1 #1 O3 6 25 32 0 112.356 109.688 2.668 0.230 1.501 O2 P1 #1 C1 6 25 1 0 105.454 98.288 7.166 1.491 1.394 O3 P1 #1 C1 32 25 1 0 117.360 107.891 9.469 2.177 1.186 P1 O1 #2 H1 25 6 24 0 116.347 118.533 -2.186 0.065 0.607 P1 O2 #3 H2 25 6 24 0 110.406 118.533 -8.127 0.929 0.607 C1 N1 #6 C4 1 10 3 0 111.238 119.600 -8.362 1.332 0.821 C1 N1 #6 H4 1 10 28 0 123.901 120.066 3.835 0.173 0.552 C4 N1 #6 H4 3 10 28 0 118.014 120.277 -2.263 0.066 0.575 P1 C1 #7 N1 25 1 10 0 110.518 104.822 5.696 0.693 1.015 P1 C1 #7 C2 25 1 1 0 114.091 112.356 1.735 0.052 0.803 P1 C1 #7 H3 25 1 5 0 109.383 109.486 -0.103 0.000 0.487 N1 C1 #7 C2 10 1 1 0 102.494 109.960 -7.466 1.350 1.050 N1 C1 #7 H3 10 1 5 0 108.188 107.646 0.542 0.005 0.740 C2 C1 #7 H3 1 1 5 0 111.857 110.549 1.308 0.024 0.636 C1 C2 #8 C3 1 1 1 0 103.840 109.608 -5.768 0.646 0.851 C1 C2 #8 H5 1 1 5 0 113.320 110.549 2.771 0.105 0.636 C1 C2 #8 H6 1 1 5 0 109.902 110.549 -0.647 0.006 0.636 C3 C2 #8 H5 1 1 5 0 112.457 110.549 1.908 0.050 0.636 C3 C2 #8 H6 1 1 5 0 109.025 110.549 -1.524 0.033 0.636 H5 C2 #8 H6 5 1 5 0 108.198 108.836 -0.638 0.005 0.516 C2 C3 #9 C4 1 1 3 0 103.141 107.517 -4.376 0.336 0.777 C2 C3 #9 H7 1 1 5 0 111.650 110.549 1.101 0.017 0.636 C2 C3 #9 H8 1 1 5 0 111.633 110.549 1.084 0.016 0.636 C4 C3 #9 H7 3 1 5 0 109.071 108.385 0.686 0.007 0.650 C4 C3 #9 H8 3 1 5 0 110.941 108.385 2.556 0.091 0.650 H7 C3 #9 H8 5 1 5 0 110.197 108.836 1.361 0.021 0.516 O4 C4 #10 N1 7 3 10 0 124.847 127.152 -2.305 0.107 0.907 O4 C4 #10 C3 7 3 1 0 126.697 124.410 2.287 0.106 0.938 N1 C4 #10 C3 10 3 1 0 108.440 112.735 -4.295 0.410 0.984 TOTAL ANGLE STRAIN ENERGY = 12.9841 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 6 0 99.676 0.365 -0.026 -0.007 0.300 O2 P1 #1 O1 6 25 6 0 99.676 0.365 -0.025 -0.007 0.300 O1 P1 #1 O3 6 25 32 0 113.828 4.140 -0.026 -0.082 0.300 O3 P1 #1 O1 32 25 6 0 113.828 4.140 -0.019 -0.060 0.300 O1 P1 #1 C1 6 25 1 0 106.385 8.097 -0.026 -0.161 0.300 C1 P1 #1 O1 1 25 6 0 106.385 8.097 -0.007 -0.045 0.300 O2 P1 #1 O3 6 25 32 0 112.356 2.668 -0.025 -0.050 0.300 O3 P1 #1 O2 32 25 6 0 112.356 2.668 -0.019 -0.039 0.300 O2 P1 #1 C1 6 25 1 0 105.454 7.166 -0.025 -0.134 0.300 C1 P1 #1 O2 1 25 6 0 105.454 7.166 -0.007 -0.040 0.300 O3 P1 #1 C1 32 25 1 0 117.360 9.469 -0.019 -0.137 0.300 C1 P1 #1 O3 1 25 32 0 117.360 9.469 -0.007 -0.053 0.300 P1 O1 #2 H1 25 6 24 0 116.347 -2.186 -0.026 0.051 0.350 H1 O1 #2 P1 24 6 25 0 116.347 -2.186 -0.006 0.002 0.050 P1 O2 #3 H2 25 6 24 0 110.406 -8.127 -0.025 0.178 0.350 H2 O2 #3 P1 24 6 25 0 110.406 -8.127 -0.003 0.003 0.050 C1 N1 #6 C4 1 10 3 0 111.238 -8.362 0.008 0.004 -0.021 C4 N1 #6 C1 3 10 1 0 111.238 -8.362 0.011 -0.080 0.340 C1 N1 #6 H4 1 10 28 0 123.901 3.835 0.008 0.012 0.155 H4 N1 #6 C1 28 10 1 0 123.901 3.835 0.000 0.000 -0.051 C4 N1 #6 H4 3 10 28 0 118.014 -2.263 0.011 -0.009 0.137 H4 N1 #6 C4 28 10 3 0 118.014 -2.263 0.000 0.000 0.066 P1 C1 #7 N1 25 1 10 0 110.518 5.696 -0.007 -0.053 0.500 N1 C1 #7 P1 10 1 25 0 110.518 5.696 0.008 0.034 0.300 P1 C1 #7 C2 25 1 1 0 114.091 1.735 -0.007 -0.016 0.500 C2 C1 #7 P1 1 1 25 0 114.091 1.735 0.011 0.015 0.300 P1 C1 #7 H3 25 1 5 0 109.383 -0.103 -0.007 0.001 0.350 H3 C1 #7 P1 5 1 25 0 109.383 -0.103 0.001 0.000 0.050 N1 C1 #7 C2 10 1 1 0 102.494 -7.466 0.008 -0.050 0.338 C2 C1 #7 N1 1 1 10 0 102.494 -7.466 0.011 -0.039 0.187 N1 C1 #7 H3 10 1 5 0 108.188 0.542 0.008 0.003 0.261 H3 C1 #7 N1 5 1 10 0 108.188 0.542 0.001 0.000 0.043 C2 C1 #7 H3 1 1 5 0 111.857 1.308 0.011 0.008 0.227 H3 C1 #7 C2 5 1 1 0 111.857 1.308 0.001 0.000 0.070 C1 C2 #8 C3 1 1 1 0 103.840 -5.768 0.011 -0.033 0.206 C3 C2 #8 C1 1 1 1 0 103.840 -5.768 0.021 -0.061 0.206 C1 C2 #8 H5 1 1 5 0 113.320 2.771 0.011 0.018 0.227 H5 C2 #8 C1 5 1 1 0 113.320 2.771 0.001 0.000 0.070 C1 C2 #8 H6 1 1 5 0 109.902 -0.647 0.011 -0.004 0.227 H6 C2 #8 C1 5 1 1 0 109.902 -0.647 0.004 0.000 0.070 C3 C2 #8 H5 1 1 5 0 112.457 1.908 0.021 0.022 0.227 H5 C2 #8 C3 5 1 1 0 112.457 1.908 0.001 0.000 0.070 C3 C2 #8 H6 1 1 5 0 109.025 -1.524 0.021 -0.018 0.227 H6 C2 #8 C3 5 1 1 0 109.025 -1.524 0.004 -0.001 0.070 H5 C2 #8 H6 5 1 5 0 108.198 -0.638 0.001 0.000 0.115 H6 C2 #8 H5 5 1 5 0 108.198 -0.638 0.004 -0.001 0.115 C2 C3 #9 C4 1 1 3 0 103.141 -4.376 0.021 -0.048 0.211 C4 C3 #9 C2 3 1 1 0 103.141 -4.376 0.016 -0.016 0.092 C2 C3 #9 H7 1 1 5 0 111.650 1.101 0.021 0.013 0.227 H7 C3 #9 C2 5 1 1 0 111.650 1.101 0.001 0.000 0.070 C2 C3 #9 H8 1 1 5 0 111.633 1.084 0.021 0.013 0.227 H8 C3 #9 C2 5 1 1 0 111.633 1.084 0.000 0.000 0.070 C4 C3 #9 H7 3 1 5 0 109.071 0.686 0.016 0.004 0.157 H7 C3 #9 C4 5 1 3 0 109.071 0.686 0.001 0.000 0.115 C4 C3 #9 H8 3 1 5 0 110.941 2.556 0.016 0.016 0.157 H8 C3 #9 C4 5 1 3 0 110.941 2.556 0.000 0.000 0.115 H7 C3 #9 H8 5 1 5 0 110.197 1.361 0.001 0.000 0.115 H8 C3 #9 H7 5 1 5 0 110.197 1.361 0.000 0.000 0.115 O4 C4 #10 N1 7 3 10 0 124.847 -2.305 -0.005 0.021 0.771 N1 C4 #10 O4 10 3 7 0 124.847 -2.305 0.011 -0.023 0.353 O4 C4 #10 C3 7 3 1 0 126.697 2.287 -0.005 -0.023 0.856 C3 C4 #10 O4 1 3 7 0 126.697 2.287 0.016 0.014 0.154 N1 C4 #10 C3 10 3 1 0 108.440 -4.295 0.011 -0.089 0.732 C3 C4 #10 N1 1 3 10 0 108.440 -4.295 0.016 -0.038 0.223 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9866 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 H4 #14 1 10 3 28 -24.314 -0.259 -0.020 C1 N1 H4 C4 #10 1 10 28 3 27.540 -0.333 -0.020 C4 N1 H4 C1 #7 3 10 28 1 -25.766 -0.291 -0.020 O4 C4 N1 C3 #9 7 3 10 1 -1.269 0.005 0.129 O4 C4 C3 N1 #6 7 3 1 10 1.299 0.005 0.129 N1 C4 C3 O4 #5 10 3 1 7 -1.098 0.003 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8701 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #7 N1 #6 C4 25 1 10 3 0 -93.687 0.596 0.000 0.000 1.000 P1 C1 #7 N1 #6 H4 25 1 10 28 0 56.573 0.002 0.000 0.000 0.300 P1 C1 #7 C2 #8 C3 25 1 1 1 0 86.801 0.125 0.000 0.000 0.300 P1 C1 #7 C2 #8 H5 25 1 1 5 0 -35.516 0.105 0.000 0.000 0.295 P1 C1 #7 C2 #8 H6 25 1 1 5 0 -156.696 0.097 0.000 0.000 0.295 O1 P1 #1 O2 #3 H2 6 25 6 24 0 -79.422 -9.012 -3.209 -7.622 1.065 O1 P1 #1 C1 #7 N1 6 25 1 10 0 -160.839 0.069 0.000 0.000 0.300 O1 P1 #1 C1 #7 C2 6 25 1 1 0 84.302 0.106 0.000 0.000 0.300 O1 P1 #1 C1 #7 H3 6 25 1 5 0 -41.828 0.104 0.000 0.000 0.495 O2 P1 #1 O1 #2 H1 6 25 6 24 0 -77.238 -9.006 -3.209 -7.622 1.065 O2 P1 #1 C1 #7 N1 6 25 1 10 0 -55.588 0.004 0.000 0.000 0.300 O2 P1 #1 C1 #7 C2 6 25 1 1 0 -170.447 0.018 0.000 0.000 0.300 O2 P1 #1 C1 #7 H3 6 25 1 5 0 63.423 0.004 0.000 0.000 0.495 O3 P1 #1 O1 #2 H1 32 25 6 24 0 162.953 -0.362 -5.891 -3.332 0.290 O3 P1 #1 O2 #3 H2 32 25 6 24 0 41.459 -6.550 -5.891 -3.332 0.290 O3 P1 #1 C1 #7 N1 32 25 1 10 0 70.384 0.022 0.000 0.000 0.300 O3 P1 #1 C1 #7 C2 32 25 1 1 0 -44.475 0.175 0.000 0.288 0.218 O3 P1 #1 C1 #7 H3 32 25 1 5 0 -170.605 0.009 0.000 -0.130 0.214 O4 C4 #10 N1 #6 C1 7 3 10 1 0 166.818 0.306 -0.319 6.294 -0.147 O4 C4 #10 N1 #6 H4 7 3 10 28 0 14.617 1.338 1.435 4.975 -0.454 O4 C4 #10 C3 #9 C2 7 3 1 1 0 171.648 0.023 0.825 0.139 0.325 O4 C4 #10 C3 #9 H7 7 3 1 5 0 -69.564 -0.772 0.659 -1.407 0.308 O4 C4 #10 C3 #9 H8 7 3 1 5 0 51.998 -0.328 0.659 -1.407 0.308 N1 C1 #7 C2 #8 C3 10 1 1 1 5 -32.694 0.595 0.200 -0.800 1.500 N1 C1 #7 C2 #8 H5 10 1 1 5 0 -155.011 0.158 0.000 0.000 0.427 N1 C1 #7 C2 #8 H6 10 1 1 5 0 83.809 0.145 0.000 0.000 0.427 N1 C4 #10 C3 #9 C2 10 3 1 1 5 -9.722 0.000 0.000 0.000 0.000 N1 C4 #10 C3 #9 H7 10 3 1 5 0 109.066 0.560 -0.412 0.693 0.087 N1 C4 #10 C3 #9 H8 10 3 1 5 0 -129.372 0.421 -0.412 0.693 0.087 C1 P1 #1 O1 #2 H1 1 25 6 24 0 32.144 0.289 0.000 0.000 0.650 C1 P1 #1 O2 #3 H2 1 25 6 24 0 170.456 0.040 0.000 0.000 0.650 C1 N1 #6 C4 #10 C3 1 10 3 1 5 -11.844 0.253 0.000 6.000 0.000 C1 C2 #8 C3 #9 C4 1 1 1 3 5 26.041 0.940 0.200 -0.800 1.500 C1 C2 #8 C3 #9 H7 1 1 1 5 0 -90.938 -0.177 0.639 -0.630 0.264 C1 C2 #8 C3 #9 H8 1 1 1 5 0 145.212 0.017 0.639 -0.630 0.264 C2 C1 #7 N1 #6 C4 1 1 10 3 5 28.274 0.000 0.000 0.000 0.000 C2 C1 #7 N1 #6 H4 1 1 10 28 0 178.534 0.000 0.552 -0.380 0.326 C3 C2 #8 C1 #7 H3 1 1 1 5 0 -148.375 0.017 0.639 -0.630 0.264 C3 C4 #10 N1 #6 H4 1 3 10 28 0 -164.044 0.654 -0.294 5.805 1.342 C4 N1 #6 C1 #7 H3 3 10 1 5 0 146.580 0.252 -2.099 1.363 0.021 C4 C3 #9 C2 #8 H5 3 1 1 5 0 148.927 -0.003 -0.256 0.058 0.000 C4 C3 #9 C2 #8 H6 3 1 1 5 0 -91.075 -0.068 -0.256 0.058 0.000 H3 C1 #7 N1 #6 H4 5 1 10 28 0 -63.160 -0.445 -0.616 0.000 0.274 H3 C1 #7 C2 #8 H5 5 1 1 5 0 89.309 -1.091 0.284 -1.386 0.314 H3 C1 #7 C2 #8 H6 5 1 1 5 0 -31.872 0.018 0.284 -1.386 0.314 H5 C2 #8 C3 #9 H7 5 1 1 5 0 31.948 0.015 0.284 -1.386 0.314 H5 C2 #8 C3 #9 H8 5 1 1 5 0 -91.902 -1.075 0.284 -1.386 0.314 H6 C2 #8 C3 #9 H7 5 1 1 5 0 151.946 -0.149 0.284 -1.386 0.314 H6 C2 #8 C3 #9 H8 5 1 1 5 0 28.096 0.132 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -21.4256 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -97.436 0.646 10.097 -9.451 -73.992 -24.090 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O4 #5 P1 #1 4.351 -0.070 0.012 -0.082 -53.439 3.623 0.137 N1 #6 O1 #2 3.969 -0.064 0.033 -0.097 34.894 3.742 0.071 N1 #6 O2 #3 3.057 0.287 0.816 -0.529 45.133 3.742 0.071 N1 #6 O3 #4 3.368 -0.009 0.290 -0.299 37.240 3.767 0.072 C1 #7 O4 #5 3.490 -0.049 0.162 -0.211 -12.034 3.747 0.067 C2 #8 O1 #2 3.483 -0.044 0.184 -0.228 0.000 3.771 0.068 C2 #8 O2 #3 4.083 -0.056 0.024 -0.081 0.000 3.771 0.068 C2 #8 O3 #4 3.273 0.064 0.426 -0.361 0.000 3.795 0.069 C2 #8 O4 #5 3.566 -0.059 0.125 -0.184 0.000 3.747 0.067 C3 #9 P1 #1 3.392 0.024 0.614 -0.590 5.484 3.842 0.131 C3 #9 O3 #4 3.329 0.025 0.349 -0.324 -4.196 3.795 0.069 C4 #10 P1 #1 3.379 0.064 0.692 -0.628 51.341 3.869 0.130 C4 #10 O2 #3 4.041 -0.059 0.030 -0.090 -35.617 3.799 0.067 C4 #10 O3 #4 3.515 -0.041 0.195 -0.236 -37.099 3.823 0.068 H1 #11 C1 #7 2.770 0.060 0.257 -0.197 13.253 3.276 0.033 H1 #11 C2 #8 3.569 -0.027 0.011 -0.038 0.000 3.276 0.033 H2 #12 C1 #7 3.590 -0.026 0.010 -0.036 10.266 3.276 0.033 H3 #13 O1 #2 2.814 0.062 0.271 -0.209 0.000 3.325 0.035 H3 #13 O2 #3 2.959 -0.001 0.150 -0.151 0.000 3.325 0.035 H3 #13 O3 #4 3.694 -0.027 0.010 -0.038 0.000 3.368 0.034 H3 #13 C3 #9 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H3 #13 C4 #10 3.192 0.009 0.136 -0.127 0.000 3.633 0.027 H3 #13 H1 #11 2.473 0.002 0.095 -0.093 0.000 2.792 0.021 H4 #14 P1 #1 2.995 -0.057 0.140 -0.196 37.592 3.174 0.067 H4 #14 O4 #5 2.566 -0.017 0.010 -0.028 -20.079 2.443 0.019 H4 #14 C2 #8 3.298 -0.033 0.030 -0.063 0.000 3.276 0.033 H4 #14 C3 #9 3.281 -0.033 0.032 -0.065 1.688 3.276 0.033 H4 #14 H3 #13 2.555 -0.011 0.064 -0.075 0.000 2.792 0.021 H5 #15 P1 #1 2.872 0.162 0.560 -0.398 0.000 3.449 0.061 H5 #15 O1 #2 3.173 -0.032 0.064 -0.096 0.000 3.325 0.035 H5 #15 O3 #4 3.178 -0.029 0.072 -0.101 0.000 3.368 0.034 H5 #15 N1 #6 3.269 -0.017 0.087 -0.104 0.000 3.563 0.030 H5 #15 C4 #10 3.311 -0.013 0.088 -0.101 0.000 3.633 0.027 H5 #15 H3 #13 2.753 -0.015 0.056 -0.071 0.000 2.970 0.022 H6 #16 P1 #1 3.715 -0.051 0.023 -0.074 0.000 3.449 0.061 H6 #16 N1 #6 2.757 0.300 0.614 -0.314 0.000 3.563 0.030 H6 #16 C4 #10 2.874 0.197 0.449 -0.251 0.000 3.633 0.027 H6 #16 H3 #13 2.368 0.136 0.324 -0.188 0.000 2.970 0.022 H7 #17 P1 #1 3.321 -0.057 0.098 -0.155 0.000 3.449 0.061 H7 #17 O3 #4 2.788 0.106 0.341 -0.236 0.000 3.368 0.034 H7 #17 O4 #5 2.835 0.031 0.218 -0.187 0.000 3.280 0.036 H7 #17 N1 #6 2.994 0.064 0.248 -0.184 0.000 3.563 0.030 H7 #17 C1 #7 2.920 0.129 0.348 -0.218 0.000 3.599 0.028 H7 #17 H5 #15 2.415 0.095 0.261 -0.165 0.000 2.970 0.022 H7 #17 H6 #16 3.035 -0.021 0.016 -0.037 0.000 2.970 0.022 H8 #18 O4 #5 2.768 0.069 0.287 -0.218 0.000 3.280 0.036 H8 #18 N1 #6 3.147 0.005 0.139 -0.133 0.000 3.563 0.030 H8 #18 C1 #7 3.307 -0.016 0.081 -0.098 0.000 3.599 0.028 H8 #18 H5 #15 2.764 -0.016 0.053 -0.069 0.000 2.970 0.022 H8 #18 H6 #16 2.343 0.162 0.363 -0.201 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYLENECYCLOPROPANE-2-CARBOXAMIDE 981051412 New Structure Name/Conformational Index: FEHDAX RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 CR3R C3 #3 CR3R C4 #4 C=C C5 #5 C=ON O1 #6 O=CN N1 #7 NC=O H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC H6 #13 HNCO H7 #14 HNCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 22 C3 #3 22 C4 #4 2 C5 #5 3 O1 #6 7 N1 #7 10 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 H6 #13 28 H7 #14 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 O1 #6 0.000 N1 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.080 C2 #2 -0.060 C3 #3 -0.160 C4 #4 -0.300 C5 #5 0.630 O1 #6 -0.570 N1 #7 -0.800 H1 #8 0.100 H2 #9 0.100 H3 #10 0.100 H4 #11 0.150 H5 #12 0.150 H6 #13 0.370 H7 #14 0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -17.65294 Bond Stretching 3.07895 Angle Bending 13.15515 Out-of-Plane Bending -0.21872 Stretch-Bend -2.81316 Bond Torsion Rotatable Bonds 3.05184 Ring Bonds 1.57796 Total Torsion 4.62980 Nonbonded vdW Repulsion 7.58229 vdW Attraction -5.70808 Net vdW 1.87421 Electrostatic -37.35918 RMS gradient = 3.16E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 22 0 1.413 1.448 -0.035 0.477 4.926 C1 #1 C3 #3 2 22 0 1.406 1.448 -0.042 0.670 4.926 C1 #1 C4 #4 2 2 0 1.315 1.333 -0.018 0.226 9.505 C2 #2 C3 #3 22 22 0 1.581 1.499 0.082 1.621 3.969 C2 #2 C5 #5 22 3 0 1.476 1.465 0.011 0.037 4.593 C2 #2 H1 #8 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #3 H2 #9 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #3 H3 #10 22 5 0 1.081 1.082 -0.001 0.001 5.191 C4 #4 H4 #11 2 5 0 1.084 1.083 0.001 0.000 5.170 C4 #4 H5 #12 2 5 0 1.085 1.083 0.002 0.002 5.170 C5 #5 O1 #6 3 7 0 1.223 1.222 0.001 0.000 12.950 C5 #5 N1 #7 3 10 0 1.362 1.369 -0.007 0.020 5.829 N1 #7 H6 #13 10 28 0 1.009 1.015 -0.006 0.016 6.663 N1 #7 H7 #14 10 28 0 1.011 1.015 -0.004 0.009 6.663 TOTAL BOND STRAIN ENERGY = 3.0789 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 22 2 22 3 68.210 58.963 9.247 0.316 0.180 C2 C1 #1 C4 22 2 2 0 146.735 126.820 19.915 6.056 0.809 C3 C1 #1 C4 22 2 2 0 145.047 126.820 18.227 5.142 0.809 C1 C2 #2 C3 2 22 22 3 55.706 60.845 -5.139 0.100 0.166 C1 C2 #2 C5 2 22 3 0 118.866 114.147 4.719 0.451 0.956 C1 C2 #2 H1 2 22 5 0 117.871 115.869 2.002 0.050 0.573 C3 C2 #2 C5 22 22 3 0 118.209 119.252 -1.043 0.021 0.861 C3 C2 #2 H1 22 22 5 0 116.662 117.875 -1.213 0.019 0.583 C5 C2 #2 H1 3 22 5 0 116.057 116.738 -0.681 0.006 0.559 C1 C3 #3 C2 2 22 22 3 56.084 60.845 -4.761 0.085 0.166 C1 C3 #3 H2 2 22 5 0 117.613 115.869 1.744 0.038 0.573 C1 C3 #3 H3 2 22 5 0 117.612 115.869 1.743 0.038 0.573 C2 C3 #3 H2 22 22 5 0 118.002 117.875 0.127 0.000 0.583 C2 C3 #3 H3 22 22 5 0 117.745 117.875 -0.130 0.000 0.583 H2 C3 #3 H3 5 22 5 0 116.335 114.938 1.397 0.010 0.242 C1 C4 #4 H4 2 2 5 0 121.517 121.004 0.513 0.003 0.535 C1 C4 #4 H5 2 2 5 0 120.663 121.004 -0.341 0.001 0.535 H4 C4 #4 H5 5 2 5 0 117.820 119.523 -1.703 0.023 0.365 C2 C5 #5 O1 22 3 7 0 121.729 121.851 -0.122 0.000 1.093 C2 C5 #5 N1 22 3 10 0 115.763 113.651 2.112 0.104 1.076 O1 C5 #5 N1 7 3 10 0 122.490 127.152 -4.662 0.446 0.907 C5 N1 #7 H6 3 10 28 0 121.691 120.277 1.414 0.025 0.575 C5 N1 #7 H7 3 10 28 0 117.337 120.277 -2.940 0.111 0.575 H6 N1 #7 H7 28 10 28 0 119.070 115.630 3.440 0.110 0.435 TOTAL ANGLE STRAIN ENERGY = 13.1552 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 22 2 22 5 68.210 9.247 -0.035 -0.247 0.300 C3 C1 #1 C2 22 2 22 5 68.210 9.247 -0.042 -0.291 0.300 C2 C1 #1 C4 22 2 2 0 146.735 19.915 -0.035 -0.531 0.300 C4 C1 #1 C2 2 2 22 0 146.735 19.915 -0.018 -0.268 0.300 C3 C1 #1 C4 22 2 2 0 145.047 18.227 -0.042 -0.573 0.300 C4 C1 #1 C3 2 2 22 0 145.047 18.227 -0.018 -0.245 0.300 C1 C2 #2 C3 2 22 22 5 55.706 -5.139 -0.035 0.137 0.300 C3 C2 #2 C1 22 22 2 5 55.706 -5.139 0.082 -0.316 0.300 C1 C2 #2 C5 2 22 3 0 118.866 4.719 -0.035 -0.126 0.300 C5 C2 #2 C1 3 22 2 0 118.866 4.719 0.011 0.038 0.300 C1 C2 #2 H1 2 22 5 0 117.871 2.002 -0.035 -0.053 0.300 H1 C2 #2 C1 5 22 2 0 117.871 2.002 0.000 0.000 0.100 C3 C2 #2 C5 22 22 3 0 118.209 -1.043 0.082 -0.064 0.300 C5 C2 #2 C3 3 22 22 0 118.209 -1.043 0.011 -0.008 0.300 C3 C2 #2 H1 22 22 5 0 116.662 -1.213 0.082 -0.027 0.108 H1 C2 #2 C3 5 22 22 0 116.662 -1.213 0.000 0.000 0.181 C5 C2 #2 H1 3 22 5 0 116.057 -0.681 0.011 -0.006 0.300 H1 C2 #2 C5 5 22 3 0 116.057 -0.681 0.000 0.000 0.100 C1 C3 #3 C2 2 22 22 5 56.084 -4.761 -0.042 0.150 0.300 C2 C3 #3 C1 22 22 2 5 56.084 -4.761 0.082 -0.293 0.300 C1 C3 #3 H2 2 22 5 0 117.613 1.744 -0.042 -0.055 0.300 H2 C3 #3 C1 5 22 2 0 117.613 1.744 0.000 0.000 0.100 C1 C3 #3 H3 2 22 5 0 117.612 1.743 -0.042 -0.055 0.300 H3 C3 #3 C1 5 22 2 0 117.612 1.743 -0.001 -0.001 0.100 C2 C3 #3 H2 22 22 5 0 118.002 0.127 0.082 0.003 0.108 H2 C3 #3 C2 5 22 22 0 118.002 0.127 0.000 0.000 0.181 C2 C3 #3 H3 22 22 5 0 117.745 -0.130 0.082 -0.003 0.108 H3 C3 #3 C2 5 22 22 0 117.745 -0.130 -0.001 0.000 0.181 H2 C3 #3 H3 5 22 5 0 116.335 1.397 0.000 0.000 0.254 H3 C3 #3 H2 5 22 5 0 116.335 1.397 -0.001 -0.001 0.254 C1 C4 #4 H4 2 2 5 0 121.517 0.513 -0.018 -0.005 0.207 H4 C4 #4 C1 5 2 2 0 121.517 0.513 0.001 0.000 0.157 C1 C4 #4 H5 2 2 5 0 120.663 -0.341 -0.018 0.003 0.207 H5 C4 #4 C1 5 2 2 0 120.663 -0.341 0.002 0.000 0.157 H4 C4 #4 H5 5 2 5 0 117.820 -1.703 0.001 0.000 0.140 H5 C4 #4 H4 5 2 5 0 117.820 -1.703 0.002 -0.001 0.140 C2 C5 #5 O1 22 3 7 0 121.729 -0.122 0.011 -0.001 0.300 O1 C5 #5 C2 7 3 22 0 121.729 -0.122 0.001 0.000 0.300 C2 C5 #5 N1 22 3 10 0 115.763 2.112 0.011 0.017 0.300 N1 C5 #5 C2 10 3 22 0 115.763 2.112 -0.007 -0.011 0.300 O1 C5 #5 N1 7 3 10 0 122.490 -4.662 0.001 -0.007 0.771 N1 C5 #5 O1 10 3 7 0 122.490 -4.662 -0.007 0.028 0.353 C5 N1 #7 H6 3 10 28 0 121.691 1.414 -0.007 -0.003 0.137 H6 N1 #7 C5 28 10 3 0 121.691 1.414 -0.006 -0.001 0.066 C5 N1 #7 H7 3 10 28 0 117.337 -2.940 -0.007 0.007 0.137 H7 N1 #7 C5 28 10 3 0 117.337 -2.940 -0.004 0.002 0.066 H6 N1 #7 H7 28 10 28 0 119.070 3.440 -0.006 -0.004 0.081 H7 N1 #7 H6 28 10 28 0 119.070 3.440 -0.004 -0.003 0.081 TOTAL STRETCH-BEND STRAIN ENERGY = -2.8132 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C3 C4 #4 22 2 22 2 0.585 0.000 0.020 C2 C1 C4 C3 #3 22 2 2 22 -0.990 0.000 0.020 C3 C1 C4 C2 #2 22 2 2 22 0.948 0.000 0.020 C1 C4 H4 H5 #12 2 2 5 5 -0.287 0.000 0.006 C1 C4 H5 H4 #11 2 2 5 5 0.284 0.000 0.006 H4 C4 H5 C1 #1 5 2 5 2 -0.277 0.000 0.006 C2 C5 O1 N1 #7 22 3 7 10 -1.364 0.005 0.130 C2 C5 N1 O1 #6 22 3 10 7 1.288 0.005 0.130 O1 C5 N1 C2 #2 7 3 10 22 -1.376 0.005 0.130 C5 N1 H6 H7 #14 3 10 28 28 -14.043 -0.082 -0.019 C5 N1 H7 H6 #13 3 10 28 28 13.440 -0.075 -0.019 H6 N1 H7 C5 #5 28 10 28 3 -13.664 -0.078 -0.019 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2187 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 H2 2 22 22 5 0 -105.965 0.206 0.000 0.000 0.236 C1 C2 #2 C3 #3 H3 2 22 22 5 0 106.104 0.206 0.000 0.000 0.236 C1 C2 #2 C5 #5 O1 2 22 3 7 0 116.162 0.718 0.000 0.400 0.400 C1 C2 #2 C5 #5 N1 2 22 3 10 0 -65.352 0.000 0.000 0.000 0.000 C1 C3 #3 C2 #2 C5 2 22 22 3 0 107.294 0.211 0.000 0.000 0.236 C1 C3 #3 C2 #2 H1 2 22 22 5 0 -106.902 0.209 0.000 0.000 0.236 C2 C1 #1 C3 #3 H2 22 2 22 5 0 106.665 0.000 0.000 0.000 0.000 C2 C1 #1 C3 #3 H3 22 2 22 5 0 -106.344 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 H4 22 2 2 5 0 -0.478 0.001 0.000 12.000 0.000 C2 C1 #1 C4 #4 H5 22 2 2 5 0 179.188 0.002 0.000 12.000 0.000 C2 C3 #3 C1 #1 C4 22 22 2 2 0 178.979 0.000 0.000 0.000 0.000 C2 C5 #5 N1 #7 H6 22 3 10 28 0 10.332 0.193 0.000 6.000 0.000 C2 C5 #5 N1 #7 H7 22 3 10 28 0 174.480 0.056 0.000 6.000 0.000 C3 C1 #1 C2 #2 C5 22 2 22 3 0 -106.104 0.000 0.000 0.000 0.000 C3 C1 #1 C2 #2 H1 22 2 22 5 0 104.700 0.000 0.000 0.000 0.000 C3 C1 #1 C4 #4 H4 22 2 2 5 0 -178.750 0.006 0.000 12.000 0.000 C3 C1 #1 C4 #4 H5 22 2 2 5 0 0.917 0.003 0.000 12.000 0.000 C3 C2 #2 C1 #1 C4 22 22 2 2 0 -178.934 0.000 0.000 0.000 0.000 C3 C2 #2 C5 #5 O1 22 22 3 7 0 51.909 0.265 0.000 0.400 0.400 C3 C2 #2 C5 #5 N1 22 22 3 10 0 -129.606 0.000 0.000 0.000 0.000 C4 C1 #1 C2 #2 C5 2 2 22 3 0 74.962 0.000 0.000 0.000 0.000 C4 C1 #1 C2 #2 H1 2 2 22 5 0 -74.233 0.000 0.000 0.000 0.000 C4 C1 #1 C3 #3 H2 2 2 22 5 0 -74.356 0.000 0.000 0.000 0.000 C4 C1 #1 C3 #3 H3 2 2 22 5 0 72.635 0.000 0.000 0.000 0.000 C5 C2 #2 C3 #3 H2 3 22 22 5 0 1.329 0.236 0.000 0.000 0.236 C5 C2 #2 C3 #3 H3 3 22 22 5 0 -146.602 0.139 0.000 0.000 0.236 O1 C5 #5 C2 #2 H1 7 3 22 5 0 -94.098 0.641 0.000 0.400 0.400 O1 C5 #5 N1 #7 H6 7 3 10 28 0 -171.196 0.101 1.435 4.975 -0.454 O1 C5 #5 N1 #7 H7 7 3 10 28 0 -7.048 1.066 1.435 4.975 -0.454 N1 C5 #5 C2 #2 H1 10 3 22 5 0 84.387 0.000 0.000 0.000 0.000 H1 C2 #2 C3 #3 H2 5 22 22 5 0 147.133 0.136 0.000 0.000 0.236 H1 C2 #2 C3 #3 H3 5 22 22 5 0 -0.798 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 4.6298 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -32.433 1.874 7.582 -5.708 -37.359 3.052 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C4 #4 3.479 0.106 0.492 -0.386 -13.337 4.095 0.067 O1 #6 C1 #1 3.404 0.039 0.342 -0.303 3.288 3.916 0.061 O1 #6 C3 #3 3.074 0.285 0.784 -0.500 7.271 3.776 0.066 N1 #7 C1 #1 3.055 0.998 1.848 -0.850 5.134 4.055 0.068 N1 #7 C3 #3 3.681 -0.053 0.163 -0.217 8.545 3.938 0.070 N1 #7 C4 #4 3.613 -0.003 0.285 -0.288 21.758 4.055 0.068 H1 #8 C4 #4 3.189 0.052 0.204 -0.152 -2.307 3.793 0.025 H1 #8 O1 #6 2.983 -0.016 0.118 -0.134 -4.680 3.280 0.036 H1 #8 N1 #7 2.947 0.093 0.297 -0.204 -6.648 3.563 0.030 H2 #9 C4 #4 3.164 0.063 0.223 -0.160 -2.325 3.793 0.025 H2 #9 C5 #5 2.808 0.283 0.574 -0.292 5.491 3.633 0.027 H2 #9 O1 #6 2.925 -0.002 0.150 -0.152 -6.361 3.280 0.036 H3 #10 C4 #4 3.157 0.067 0.229 -0.162 -2.330 3.793 0.025 H3 #10 C5 #5 3.524 -0.027 0.040 -0.067 4.390 3.633 0.027 H3 #10 H1 #8 2.569 0.018 0.128 -0.111 0.951 2.970 0.022 H4 #11 C2 #2 3.066 0.053 0.218 -0.165 -0.719 3.633 0.027 H4 #11 C3 #3 3.492 -0.026 0.045 -0.071 -1.687 3.633 0.027 H4 #11 C5 #5 3.726 -0.027 0.020 -0.047 8.310 3.633 0.027 H4 #11 N1 #7 3.475 -0.029 0.041 -0.070 -11.306 3.563 0.030 H5 #12 C2 #2 3.495 -0.026 0.045 -0.071 -0.632 3.633 0.027 H5 #12 C3 #3 3.024 0.075 0.256 -0.181 -1.945 3.633 0.027 H6 #13 C1 #1 2.879 0.056 0.242 -0.186 -3.356 3.403 0.031 H6 #13 C2 #2 2.584 0.274 0.594 -0.319 -2.099 3.299 0.033 H6 #13 C4 #4 3.099 -0.014 0.101 -0.115 -11.706 3.403 0.031 H6 #13 H4 #11 2.707 -0.020 0.031 -0.052 6.684 2.792 0.021 H7 #14 C2 #2 3.322 -0.033 0.030 -0.063 -1.640 3.299 0.033 H7 #14 O1 #6 2.490 -0.019 0.015 -0.034 -20.683 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-BENZYL-3-VINYLIDENE-AZETIDIN-2-ONE 981051412 New Structure Name/Conformational Index: FEJJEJ RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN C1 #2 C=ON C2 #3 CE4R C3 #4 CR4R N1 #5 NC=O C4 #6 =C= C5 #7 C=C C6 #8 CR C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB H1 #15 HNCO H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 C1 #2 3 C2 #3 30 C3 #4 20 N1 #5 10 C4 #6 4 C5 #7 2 C6 #8 1 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 H1 #15 28 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N1 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 C1 #2 0.701 C2 #3 -0.175 C3 #4 0.363 N1 #5 -0.655 C4 #6 -0.099 C5 #7 -0.235 C6 #8 0.143 C7 #9 -0.143 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 C11 #13 -0.150 C12 #14 -0.150 H1 #15 0.370 H2 #16 0.000 H3 #17 0.150 H4 #18 0.150 H5 #19 0.000 H6 #20 0.000 H7 #21 0.150 H8 #22 0.150 H9 #23 0.150 H10 #24 0.150 H11 #25 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 3.65245 Bond Stretching 2.06627 Angle Bending 3.15548 Out-of-Plane Bending -2.47611 Stretch-Bend -0.19728 Bond Torsion Rotatable Bonds 0.66515 Ring Bonds 4.72646 Total Torsion 5.39161 Nonbonded vdW Repulsion 38.58103 vdW Attraction -21.11667 Net vdW 17.46436 Electrostatic -21.75188 RMS gradient = 4.10E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 7 3 0 1.211 1.222 -0.011 0.117 12.950 C1 #2 C2 #3 3 30 1 1.462 1.471 -0.009 0.029 4.481 C1 #2 N1 #5 3 10 0 1.356 1.369 -0.013 0.077 5.829 C2 #3 C3 #4 30 20 0 1.523 1.507 0.016 0.073 3.977 C2 #3 C4 #6 30 4 0 1.285 1.282 0.003 0.007 10.227 C3 #4 N1 #5 20 10 0 1.465 1.456 0.009 0.022 4.240 C3 #4 C6 #8 20 1 0 1.531 1.504 0.027 0.229 4.650 C3 #4 H2 #16 20 5 0 1.098 1.093 0.005 0.007 4.852 N1 #5 H1 #15 10 28 0 1.009 1.015 -0.006 0.016 6.663 C4 #6 C5 #7 4 2 0 1.298 1.297 0.001 0.000 9.538 C5 #7 H3 #17 2 5 0 1.084 1.083 0.001 0.000 5.170 C5 #7 H4 #18 2 5 0 1.084 1.083 0.001 0.001 5.170 C6 #8 C7 #9 1 37 0 1.511 1.486 0.025 0.209 4.957 C6 #8 H5 #19 1 5 0 1.098 1.093 0.005 0.009 4.766 C6 #8 H6 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 C7 #9 C8 #10 37 37 0 1.402 1.374 0.028 0.293 5.573 C7 #9 C12 #14 37 37 0 1.402 1.374 0.028 0.297 5.573 C8 #10 C9 #11 37 37 0 1.396 1.374 0.022 0.179 5.573 C8 #10 H7 #21 37 5 0 1.088 1.084 0.004 0.005 5.306 C9 #11 C10 #12 37 37 0 1.393 1.374 0.019 0.146 5.573 C9 #11 H8 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #12 C11 #13 37 37 0 1.393 1.374 0.019 0.144 5.573 C10 #12 H9 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #13 C12 #14 37 37 0 1.396 1.374 0.022 0.180 5.573 C11 #13 H10 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #14 H11 #25 37 5 0 1.088 1.084 0.004 0.006 5.306 TOTAL BOND STRAIN ENERGY = 2.0663 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #2 C2 7 3 30 1 136.233 129.010 7.223 1.056 0.972 O1 C1 #2 N1 7 3 10 0 131.646 127.152 4.494 0.389 0.907 C2 C1 #2 N1 30 3 10 7 92.017 90.508 1.509 0.071 1.438 C1 C2 #3 C3 3 30 20 7 86.802 89.957 -3.155 0.286 1.280 C1 C2 #3 C4 3 30 4 1 135.938 134.566 1.372 0.029 0.721 C3 C2 #3 C4 20 30 4 0 136.632 136.444 0.188 0.001 0.690 C2 C3 #4 N1 30 20 10 4 85.479 86.657 -1.178 0.046 1.507 C2 C3 #4 C6 30 20 1 0 116.023 115.220 0.803 0.013 0.908 C2 C3 #4 H2 30 20 5 0 114.547 116.038 -1.491 0.034 0.688 N1 C3 #4 C6 10 20 1 0 113.603 110.057 3.546 0.296 1.100 N1 C3 #4 H2 10 20 5 0 111.252 112.010 -0.758 0.008 0.663 C6 C3 #4 H2 1 20 5 0 113.044 114.057 -1.013 0.009 0.417 C1 N1 #5 C3 3 10 20 4 93.256 93.349 -0.093 0.000 1.371 C1 N1 #5 H1 3 10 28 0 117.002 120.277 -3.275 0.138 0.575 C3 N1 #5 H1 20 10 28 0 128.374 123.394 4.980 0.291 0.555 C2 C4 #6 C5 30 4 2 0 179.723 180.000 -0.277 0.001 0.444 C4 C5 #7 H3 4 2 5 0 120.891 121.000 -0.109 0.000 0.573 C4 C5 #7 H4 4 2 5 0 120.478 121.000 -0.522 0.003 0.573 H3 C5 #7 H4 5 2 5 0 118.616 119.523 -0.907 0.007 0.365 C3 C6 #8 C7 20 1 37 0 110.748 107.428 3.320 0.248 1.052 C3 C6 #8 H5 20 1 5 0 111.440 111.000 0.440 0.003 0.706 C3 C6 #8 H6 20 1 5 0 109.986 111.000 -1.014 0.016 0.706 C7 C6 #8 H5 37 1 5 0 109.737 109.491 0.246 0.001 0.627 C7 C6 #8 H6 37 1 5 0 108.832 109.491 -0.659 0.006 0.627 H5 C6 #8 H6 5 1 5 0 105.959 108.836 -2.877 0.096 0.516 C6 C7 #9 C8 1 37 37 0 120.566 120.419 0.147 0.000 0.803 C6 C7 #9 C12 1 37 37 0 120.424 120.419 0.005 0.000 0.803 C8 C7 #9 C12 37 37 37 0 119.007 119.977 -0.970 0.014 0.669 C7 C8 #10 C9 37 37 37 0 120.433 119.977 0.456 0.003 0.669 C7 C8 #10 H7 37 37 5 0 120.525 120.571 -0.046 0.000 0.563 C9 C8 #10 H7 37 37 5 0 119.041 120.571 -1.530 0.029 0.563 C8 C9 #11 C10 37 37 37 0 120.088 119.977 0.111 0.000 0.669 C8 C9 #11 H8 37 37 5 0 119.987 120.571 -0.584 0.004 0.563 C10 C9 #11 H8 37 37 5 0 119.924 120.571 -0.647 0.005 0.563 C9 C10 #12 C11 37 37 37 0 119.954 119.977 -0.023 0.000 0.669 C9 C10 #12 H9 37 37 5 0 120.016 120.571 -0.555 0.004 0.563 C11 C10 #12 H9 37 37 5 0 120.030 120.571 -0.541 0.004 0.563 C10 C11 #13 C12 37 37 37 0 120.082 119.977 0.105 0.000 0.669 C10 C11 #13 H10 37 37 5 0 119.921 120.571 -0.650 0.005 0.563 C12 C11 #13 H10 37 37 5 0 119.997 120.571 -0.574 0.004 0.563 C7 C12 #14 C11 37 37 37 0 120.436 119.977 0.459 0.003 0.669 C7 C12 #14 H11 37 37 5 0 120.583 120.571 0.012 0.000 0.563 C11 C12 #14 H11 37 37 5 0 118.980 120.571 -1.591 0.032 0.563 TOTAL ANGLE STRAIN ENERGY = 3.1555 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #2 C2 7 3 30 2 136.233 7.223 -0.011 -0.060 0.300 C2 C1 #2 O1 30 3 7 2 136.233 7.223 -0.009 -0.051 0.300 O1 C1 #2 N1 7 3 10 0 131.646 4.494 -0.011 -0.097 0.771 N1 C1 #2 O1 10 3 7 0 131.646 4.494 -0.013 -0.053 0.353 C2 C1 #2 N1 30 3 10 10 92.017 1.509 -0.009 -0.011 0.300 N1 C1 #2 C2 10 3 30 10 92.017 1.509 -0.013 -0.015 0.300 C1 C2 #3 C3 3 30 20 9 86.802 -3.155 -0.009 0.022 0.300 C3 C2 #3 C1 20 30 3 9 86.802 -3.155 0.016 -0.039 0.300 C1 C2 #3 C4 3 30 4 1 135.938 1.372 -0.009 -0.010 0.300 C4 C2 #3 C1 4 30 3 1 135.938 1.372 0.003 0.003 0.300 C3 C2 #3 C4 20 30 4 0 136.632 0.188 0.016 0.002 0.300 C4 C2 #3 C3 4 30 20 0 136.632 0.188 0.003 0.000 0.300 C2 C3 #4 N1 30 20 10 4 85.479 -1.178 0.016 -0.014 0.300 N1 C3 #4 C2 10 20 30 4 85.479 -1.178 0.009 -0.008 0.300 C2 C3 #4 C6 30 20 1 0 116.023 0.803 0.016 0.010 0.300 C6 C3 #4 C2 1 20 30 0 116.023 0.803 0.027 0.016 0.300 C2 C3 #4 H2 30 20 5 0 114.547 -1.491 0.016 -0.008 0.123 H2 C3 #4 C2 5 20 30 0 114.547 -1.491 0.005 -0.002 0.108 N1 C3 #4 C6 10 20 1 0 113.603 3.546 0.009 0.023 0.300 C6 C3 #4 N1 1 20 10 0 113.603 3.546 0.027 0.072 0.300 N1 C3 #4 H2 10 20 5 0 111.252 -0.758 0.009 -0.005 0.300 H2 C3 #4 N1 5 20 10 0 111.252 -0.758 0.005 -0.001 0.100 C6 C3 #4 H2 1 20 5 0 113.044 -1.013 0.027 -0.020 0.290 H2 C3 #4 C6 5 20 1 0 113.044 -1.013 0.005 -0.001 0.098 C1 N1 #5 C3 3 10 20 4 93.256 -0.093 -0.013 0.001 0.300 C3 N1 #5 C1 20 10 3 4 93.256 -0.093 0.009 -0.001 0.300 C1 N1 #5 H1 3 10 28 0 117.002 -3.275 -0.013 0.015 0.137 H1 N1 #5 C1 28 10 3 0 117.002 -3.275 -0.006 0.003 0.066 C3 N1 #5 H1 20 10 28 0 128.374 4.980 0.009 0.032 0.300 H1 N1 #5 C3 28 10 20 0 128.374 4.980 -0.006 -0.007 0.100 C4 C5 #7 H3 4 2 5 0 120.891 -0.109 0.001 0.000 0.300 H3 C5 #7 C4 5 2 4 0 120.891 -0.109 0.001 0.000 0.100 C4 C5 #7 H4 4 2 5 0 120.478 -0.522 0.001 0.000 0.300 H4 C5 #7 C4 5 2 4 0 120.478 -0.522 0.001 0.000 0.100 H3 C5 #7 H4 5 2 5 0 118.616 -0.907 0.001 0.000 0.140 H4 C5 #7 H3 5 2 5 0 118.616 -0.907 0.001 0.000 0.140 C3 C6 #8 C7 20 1 37 0 110.748 3.320 0.027 0.067 0.300 C7 C6 #8 C3 37 1 20 0 110.748 3.320 0.025 0.062 0.300 C3 C6 #8 H5 20 1 5 0 111.440 0.440 0.027 0.010 0.327 H5 C6 #8 C3 5 1 20 0 111.440 0.440 0.005 0.000 0.069 C3 C6 #8 H6 20 1 5 0 109.986 -1.014 0.027 -0.022 0.327 H6 C6 #8 C3 5 1 20 0 109.986 -1.014 0.005 -0.001 0.069 C7 C6 #8 H5 37 1 5 0 109.737 0.246 0.025 0.004 0.287 H5 C6 #8 C7 5 1 37 0 109.737 0.246 0.005 0.000 0.074 C7 C6 #8 H6 37 1 5 0 108.832 -0.659 0.025 -0.012 0.287 H6 C6 #8 C7 5 1 37 0 108.832 -0.659 0.005 -0.001 0.074 H5 C6 #8 H6 5 1 5 0 105.959 -2.877 0.005 -0.004 0.115 H6 C6 #8 H5 5 1 5 0 105.959 -2.877 0.005 -0.004 0.115 C6 C7 #9 C8 1 37 37 0 120.566 0.147 0.025 0.004 0.485 C8 C7 #9 C6 37 37 1 0 120.566 0.147 0.028 0.003 0.311 C6 C7 #9 C12 1 37 37 0 120.424 0.005 0.025 0.000 0.485 C12 C7 #9 C6 37 37 1 0 120.424 0.005 0.028 0.000 0.311 C8 C7 #9 C12 37 37 37 0 119.007 -0.970 0.028 0.028 -0.411 C12 C7 #9 C8 37 37 37 0 119.007 -0.970 0.028 0.028 -0.411 C7 C8 #10 C9 37 37 37 0 120.433 0.456 0.028 -0.013 -0.411 C9 C8 #10 C7 37 37 37 0 120.433 0.456 0.022 -0.010 -0.411 C7 C8 #10 H7 37 37 5 0 120.525 -0.046 0.028 -0.001 0.250 H7 C8 #10 C7 5 37 37 0 120.525 -0.046 0.004 0.000 0.279 C9 C8 #10 H7 37 37 5 0 119.041 -1.530 0.022 -0.021 0.250 H7 C8 #10 C9 5 37 37 0 119.041 -1.530 0.004 -0.004 0.279 C8 C9 #11 C10 37 37 37 0 120.088 0.111 0.022 -0.002 -0.411 C10 C9 #11 C8 37 37 37 0 120.088 0.111 0.019 -0.002 -0.411 C8 C9 #11 H8 37 37 5 0 119.987 -0.584 0.022 -0.008 0.250 H8 C9 #11 C8 5 37 37 0 119.987 -0.584 0.003 -0.001 0.279 C10 C9 #11 H8 37 37 5 0 119.924 -0.647 0.019 -0.008 0.250 H8 C9 #11 C10 5 37 37 0 119.924 -0.647 0.003 -0.001 0.279 C9 C10 #12 C11 37 37 37 0 119.954 -0.023 0.019 0.000 -0.411 C11 C10 #12 C9 37 37 37 0 119.954 -0.023 0.019 0.000 -0.411 C9 C10 #12 H9 37 37 5 0 120.016 -0.555 0.019 -0.007 0.250 H9 C10 #12 C9 5 37 37 0 120.016 -0.555 0.003 -0.001 0.279 C11 C10 #12 H9 37 37 5 0 120.030 -0.541 0.019 -0.007 0.250 H9 C10 #12 C11 5 37 37 0 120.030 -0.541 0.003 -0.001 0.279 C10 C11 #13 C12 37 37 37 0 120.082 0.105 0.019 -0.002 -0.411 C12 C11 #13 C10 37 37 37 0 120.082 0.105 0.022 -0.002 -0.411 C10 C11 #13 H10 37 37 5 0 119.921 -0.650 0.019 -0.008 0.250 H10 C11 #13 C10 5 37 37 0 119.921 -0.650 0.003 -0.001 0.279 C12 C11 #13 H10 37 37 5 0 119.997 -0.574 0.022 -0.008 0.250 H10 C11 #13 C12 5 37 37 0 119.997 -0.574 0.003 -0.001 0.279 C7 C12 #14 C11 37 37 37 0 120.436 0.459 0.028 -0.013 -0.411 C11 C12 #14 C7 37 37 37 0 120.436 0.459 0.022 -0.010 -0.411 C7 C12 #14 H11 37 37 5 0 120.583 0.012 0.028 0.000 0.250 H11 C12 #14 C7 5 37 37 0 120.583 0.012 0.004 0.000 0.279 C11 C12 #14 H11 37 37 5 0 118.980 -1.591 0.022 -0.022 0.250 H11 C12 #14 C11 5 37 37 0 118.980 -1.591 0.004 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1973 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 N1 #5 7 3 30 10 -3.597 0.033 0.116 O1 C1 N1 C2 #3 7 3 10 30 3.329 0.028 0.116 C2 C1 N1 O1 #1 30 3 10 7 -2.489 0.016 0.116 C1 C2 C3 C4 #6 3 30 20 4 5.846 0.007 0.010 C1 C2 C4 C3 #4 3 30 4 20 -8.408 0.015 0.010 C3 C2 C4 C1 #2 20 30 4 3 8.517 0.016 0.010 C1 N1 C3 H1 #15 3 10 20 28 -37.729 -0.624 -0.020 C1 N1 H1 C3 #4 3 10 28 20 43.289 -0.822 -0.020 C3 N1 H1 C1 #2 20 10 28 3 -51.194 -1.149 -0.020 C4 C5 H3 H4 #18 4 2 5 5 -1.215 0.001 0.020 C4 C5 H4 H3 #17 4 2 5 5 1.210 0.001 0.020 H3 C5 H4 C4 #6 5 2 5 4 -1.187 0.001 0.020 C6 C7 C8 C12 #14 1 37 37 37 0.598 0.000 0.040 C6 C7 C12 C8 #10 1 37 37 37 -0.598 0.000 0.040 C8 C7 C12 C6 #8 37 37 37 1 0.589 0.000 0.040 C7 C8 C9 H7 #21 37 37 37 5 0.079 0.000 0.015 C7 C8 H7 C9 #11 37 37 5 37 -0.079 0.000 0.015 C9 C8 H7 C7 #9 37 37 5 37 0.078 0.000 0.015 C8 C9 C10 H8 #22 37 37 37 5 0.062 0.000 0.015 C8 C9 H8 C10 #12 37 37 5 37 -0.062 0.000 0.015 C10 C9 H8 C8 #10 37 37 5 37 0.062 0.000 0.015 C9 C10 C11 H9 #23 37 37 37 5 0.161 0.000 0.015 C9 C10 H9 C11 #13 37 37 5 37 -0.161 0.000 0.015 C11 C10 H9 C9 #11 37 37 5 37 0.161 0.000 0.015 C10 C11 C12 H10 #24 37 37 37 5 0.156 0.000 0.015 C10 C11 H10 C12 #14 37 37 5 37 -0.156 0.000 0.015 C12 C11 H10 C10 #12 37 37 5 37 0.156 0.000 0.015 C7 C12 C11 H11 #25 37 37 37 5 -0.312 0.000 0.015 C7 C12 H11 C11 #13 37 37 5 37 0.313 0.000 0.015 C11 C12 H11 C7 #9 37 37 5 37 -0.308 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.4761 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 C2 #3 C3 7 3 30 20 1 164.497 0.129 0.000 1.800 0.000 O1 C1 #2 C2 #3 C4 7 3 30 4 1 -7.082 0.027 0.000 1.800 0.000 O1 C1 #2 N1 #5 C3 7 3 10 20 0 -164.279 0.441 0.000 6.000 0.000 O1 C1 #2 N1 #5 H1 7 3 10 28 0 -27.655 2.170 1.435 4.975 -0.454 C1 C2 #3 C3 #4 N1 3 30 20 10 4 11.036 0.000 0.000 0.000 0.000 C1 C2 #3 C3 #4 C6 3 30 20 1 2 -103.065 0.000 0.000 0.000 0.000 C1 C2 #3 C3 #4 H2 3 30 20 5 2 122.358 0.000 0.000 0.000 0.000 C1 N1 #5 C3 #4 C2 3 10 20 30 4 -11.911 0.000 0.000 0.000 0.000 C1 N1 #5 C3 #4 C6 3 10 20 1 0 104.559 0.000 0.000 0.000 0.000 C1 N1 #5 C3 #4 H2 3 10 20 5 0 -126.518 0.000 0.000 0.000 0.000 C2 C1 #2 N1 #5 C3 30 3 10 20 4 12.390 0.276 0.000 6.000 0.000 C2 C1 #2 N1 #5 H1 30 3 10 28 2 149.013 1.590 0.000 6.000 0.000 C2 C3 #4 N1 #5 H1 30 20 10 28 0 -140.601 0.000 0.000 0.000 0.000 C2 C3 #4 C6 #8 C7 30 20 1 37 0 165.093 0.051 0.000 0.000 0.350 C2 C3 #4 C6 #8 H5 30 20 1 5 0 42.632 0.068 0.000 0.000 0.350 C2 C3 #4 C6 #8 H6 30 20 1 5 0 -74.571 0.049 0.000 0.000 0.350 C3 C2 #3 C1 #2 N1 20 30 3 10 4 -11.904 0.077 0.000 1.800 0.000 C3 C6 #8 C7 #9 C8 20 1 37 37 0 75.674 0.032 0.000 0.000 0.200 C3 C6 #8 C7 #9 C12 20 1 37 37 0 -103.632 0.165 0.000 0.000 0.200 N1 C1 #2 C2 #3 C4 10 3 30 4 1 176.517 0.007 0.000 1.800 0.000 N1 C3 #4 C2 #3 C4 10 20 30 4 0 -177.494 0.000 0.000 0.000 0.000 N1 C3 #4 C6 #8 C7 10 20 1 37 0 68.339 0.016 0.000 0.000 0.350 N1 C3 #4 C6 #8 H5 10 20 1 5 0 -54.122 0.008 0.000 0.000 0.350 N1 C3 #4 C6 #8 H6 10 20 1 5 0 -171.325 0.018 0.000 0.000 0.350 C4 C2 #3 C3 #4 C6 4 30 20 1 0 68.405 0.000 0.000 0.000 0.000 C4 C2 #3 C3 #4 H2 4 30 20 5 0 -66.172 0.000 0.000 0.000 0.000 C6 C3 #4 N1 #5 H1 1 20 10 28 0 -24.132 0.000 0.000 0.000 0.000 C6 C7 #9 C8 #10 C9 1 37 37 37 0 -179.126 0.002 0.000 7.000 0.000 C6 C7 #9 C8 #10 H7 1 37 37 5 0 0.965 0.002 0.000 7.000 0.000 C6 C7 #9 C12 #14 C11 1 37 37 37 0 179.141 0.002 0.000 7.000 0.000 C6 C7 #9 C12 #14 H11 1 37 37 5 0 -1.222 0.003 0.000 7.000 0.000 C7 C6 #8 C3 #4 H2 37 1 20 5 0 -59.666 0.000 0.000 0.000 0.350 C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.051 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H8 37 37 37 5 0 -179.980 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 C10 37 37 37 37 0 0.024 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 H10 37 37 37 5 0 179.844 0.000 0.000 7.000 0.000 C8 C7 #9 C6 #8 H5 37 37 1 5 0 -160.878 0.045 0.000 -0.420 0.391 C8 C7 #9 C6 #8 H6 37 37 1 5 0 -45.347 -0.158 0.000 -0.420 0.391 C8 C7 #9 C12 #14 C11 37 37 37 37 0 -0.176 0.000 0.000 7.000 0.000 C8 C7 #9 C12 #14 H11 37 37 37 5 0 179.462 0.001 0.000 7.000 0.000 C8 C9 #11 C10 #12 C11 37 37 37 37 0 -0.103 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 H9 37 37 37 5 0 -179.917 0.000 0.000 7.000 0.000 C9 C8 #10 C7 #9 C12 37 37 37 37 0 0.189 0.000 0.000 7.000 0.000 C9 C10 #12 C11 #13 C12 37 37 37 37 0 0.117 0.000 0.000 7.000 0.000 C9 C10 #12 C11 #13 H10 37 37 37 5 0 -179.703 0.000 0.000 7.000 0.000 C10 C9 #11 C8 #10 H7 37 37 37 5 0 179.859 0.000 0.000 7.000 0.000 C10 C11 #13 C12 #14 H11 37 37 37 5 0 -179.619 0.000 0.000 7.000 0.000 C11 C10 #12 C9 #11 H8 37 37 37 5 0 179.825 0.000 0.000 7.000 0.000 C12 C7 #9 C6 #8 H5 37 37 1 5 0 19.816 0.247 0.000 -0.420 0.391 C12 C7 #9 C6 #8 H6 37 37 1 5 0 135.347 0.124 0.000 -0.420 0.391 C12 C7 #9 C8 #10 H7 37 37 37 5 0 -179.719 0.000 0.000 7.000 0.000 C12 C11 #13 C10 #12 H9 37 37 37 5 0 179.931 0.000 0.000 7.000 0.000 H1 N1 #5 C3 #4 H2 28 10 20 5 0 104.792 0.000 0.000 0.000 0.000 H2 C3 #4 C6 #8 H5 5 20 1 5 0 177.873 0.001 0.000 0.000 0.344 H2 C3 #4 C6 #8 H6 5 20 1 5 0 60.670 0.000 0.000 0.000 0.344 H7 C8 #10 C9 #11 H8 5 37 37 5 0 -0.070 0.000 0.000 7.000 0.000 H8 C9 #11 C10 #12 H9 5 37 37 5 0 0.011 0.000 0.000 7.000 0.000 H9 C10 #12 C11 #13 H10 5 37 37 5 0 0.111 0.000 0.000 7.000 0.000 H10 C11 #13 C12 #14 H11 5 37 37 5 0 0.201 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.3916 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -3.622 17.464 38.581 -21.117 -21.752 0.665 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 O1 #1 3.246 0.051 0.390 -0.339 -15.634 3.747 0.067 C4 #6 O1 #1 3.262 0.139 0.527 -0.388 4.244 3.889 0.062 C4 #6 N1 #5 3.312 0.247 0.738 -0.491 4.803 4.032 0.068 C5 #7 O1 #1 4.300 -0.048 0.018 -0.066 10.226 3.916 0.061 C5 #7 C1 #2 3.771 -0.041 0.188 -0.229 -10.738 4.095 0.067 C5 #7 C3 #4 3.837 -0.055 0.142 -0.197 -5.466 4.075 0.067 C5 #7 N1 #5 4.609 -0.046 0.013 -0.059 10.971 4.055 0.068 C6 #8 O1 #1 4.088 -0.054 0.021 -0.075 -6.564 3.747 0.067 C6 #8 C1 #2 3.065 0.683 1.397 -0.714 8.042 3.961 0.068 C6 #8 C4 #6 3.401 0.148 0.566 -0.418 -1.025 4.053 0.067 C6 #8 C5 #7 4.455 -0.053 0.021 -0.074 -2.486 4.075 0.067 C7 #9 C1 #2 4.052 -0.067 0.076 -0.143 -8.143 4.095 0.067 C7 #9 C2 #3 3.884 -0.046 0.178 -0.224 1.590 4.193 0.068 C7 #9 N1 #5 3.071 0.927 1.748 -0.821 7.500 4.055 0.068 C8 #10 C2 #3 4.685 -0.049 0.016 -0.065 1.841 4.193 0.068 C8 #10 C3 #4 3.210 0.512 1.138 -0.626 -4.160 4.075 0.067 C8 #10 N1 #5 3.949 -0.066 0.095 -0.162 8.160 4.055 0.068 C9 #11 C3 #4 4.462 -0.053 0.020 -0.073 -4.007 4.075 0.067 C9 #11 C6 #8 3.814 -0.052 0.153 -0.205 -1.387 4.075 0.067 C10 #12 C6 #8 4.315 -0.060 0.032 -0.091 -1.638 4.075 0.067 C10 #12 C7 #9 2.804 3.832 5.644 -1.813 1.878 4.193 0.068 C11 #13 C3 #4 4.645 -0.044 0.012 -0.056 -3.851 4.075 0.067 C11 #13 N1 #5 4.595 -0.046 0.013 -0.060 7.025 4.055 0.068 C11 #13 C6 #8 3.813 -0.052 0.154 -0.205 -1.388 4.075 0.067 C11 #13 C8 #10 2.789 4.043 5.920 -1.877 1.974 4.193 0.068 C12 #14 C1 #2 4.472 -0.054 0.021 -0.075 -7.722 4.095 0.067 C12 #14 C2 #3 4.705 -0.049 0.015 -0.064 1.833 4.193 0.068 C12 #14 C3 #4 3.459 0.109 0.495 -0.387 -3.865 4.075 0.067 C12 #14 N1 #5 3.500 0.062 0.416 -0.354 9.191 4.055 0.068 C12 #14 C9 #11 2.789 4.045 5.923 -1.878 1.974 4.193 0.068 H1 #15 C2 #3 2.945 0.025 0.186 -0.160 -5.384 3.403 0.031 H1 #15 C6 #8 2.807 0.040 0.220 -0.181 4.628 3.276 0.033 H1 #15 C7 #9 2.973 0.015 0.166 -0.151 -5.832 3.403 0.031 H1 #15 C12 #14 2.988 0.011 0.157 -0.146 -6.067 3.403 0.031 H2 #16 C1 #2 2.879 0.192 0.440 -0.249 0.000 3.633 0.027 H2 #16 C4 #6 3.091 0.091 0.271 -0.180 0.000 3.763 0.025 H2 #16 C7 #9 2.793 0.483 0.838 -0.356 0.000 3.793 0.025 H2 #16 C8 #10 2.998 0.178 0.404 -0.226 0.000 3.793 0.025 H2 #16 C12 #14 3.927 -0.023 0.016 -0.039 0.000 3.793 0.025 H2 #16 H1 #15 2.878 -0.020 0.014 -0.035 0.000 2.792 0.021 H3 #17 C2 #3 3.276 0.022 0.149 -0.128 -1.966 3.793 0.025 H4 #18 C2 #3 3.268 0.024 0.154 -0.130 -1.971 3.793 0.025 H5 #19 C1 #2 2.980 0.103 0.302 -0.199 0.000 3.633 0.027 H5 #19 C2 #3 2.761 0.557 0.940 -0.383 0.000 3.793 0.025 H5 #19 N1 #5 2.753 0.306 0.622 -0.316 0.000 3.563 0.030 H5 #19 C4 #6 3.498 -0.018 0.063 -0.081 0.000 3.763 0.025 H5 #19 C8 #10 3.408 -0.005 0.093 -0.099 0.000 3.793 0.025 H5 #19 C11 #13 4.011 -0.022 0.012 -0.034 0.000 3.793 0.025 H5 #19 C12 #14 2.626 0.978 1.505 -0.527 0.000 3.793 0.025 H5 #19 H1 #15 2.890 -0.020 0.014 -0.034 0.000 2.792 0.021 H5 #19 H2 #16 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022 H6 #20 C1 #2 3.826 -0.025 0.014 -0.039 0.000 3.633 0.027 H6 #20 C2 #3 2.969 0.209 0.449 -0.241 0.000 3.793 0.025 H6 #20 N1 #5 3.437 -0.028 0.047 -0.075 0.000 3.563 0.030 H6 #20 C4 #6 3.405 -0.009 0.088 -0.096 0.000 3.763 0.025 H6 #20 C8 #10 2.724 0.653 1.071 -0.418 0.000 3.793 0.025 H6 #20 C12 #14 3.310 0.013 0.132 -0.119 0.000 3.793 0.025 H6 #20 H2 #16 2.553 0.023 0.138 -0.115 0.000 2.970 0.022 H7 #21 C3 #4 3.201 0.000 0.120 -0.121 5.562 3.599 0.028 H7 #21 C6 #8 2.747 0.345 0.668 -0.323 1.917 3.599 0.028 H7 #21 C10 #12 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H7 #21 C11 #13 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H7 #21 C12 #14 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H7 #21 H2 #16 2.721 -0.012 0.065 -0.076 0.000 2.970 0.022 H7 #21 H6 #20 2.603 0.008 0.110 -0.102 0.000 2.970 0.022 H8 #22 C7 #9 3.412 -0.006 0.092 -0.098 -1.549 3.793 0.025 H8 #22 C11 #13 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H8 #22 C12 #14 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H8 #22 H7 #21 2.467 0.061 0.205 -0.144 2.226 2.970 0.022 H9 #23 C7 #9 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025 H9 #23 C8 #10 3.401 -0.005 0.095 -0.100 -1.624 3.793 0.025 H9 #23 C12 #14 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025 H9 #23 H8 #22 2.479 0.054 0.194 -0.139 2.215 2.970 0.022 H10 #24 C7 #9 3.412 -0.006 0.092 -0.098 -1.548 3.793 0.025 H10 #24 C8 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H10 #24 C9 #11 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H10 #24 H9 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H11 #25 C3 #4 3.637 -0.028 0.024 -0.052 4.904 3.599 0.028 H11 #25 N1 #5 3.442 -0.028 0.046 -0.075 -9.344 3.563 0.030 H11 #25 C6 #8 2.745 0.348 0.672 -0.324 1.918 3.599 0.028 H11 #25 C8 #10 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H11 #25 C9 #11 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H11 #25 C10 #12 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H11 #25 H1 #15 2.820 -0.021 0.019 -0.040 6.422 2.792 0.021 H11 #25 H5 #19 2.405 0.103 0.273 -0.170 0.000 2.970 0.022 H11 #25 H10 #24 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,4-BIS(CYCLOPROPYLMETHYL)PIPERAZINE DIHYDROCHLORIDE (INOTR 981051412 New Structure Name/Conformational Index: FEJKIO RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR+ C1 #2 CR C2 #3 CR C3 #4 CR C4 #5 CR3R C5 #6 CR3R C6 #7 CR3R H1 #8 HNR+ H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC H6 #13 HC H7 #14 HC H8 #15 HC H9 #16 HC H10 #17 HC H11 #18 HC H12 #19 HC C2B #20 CR C1B #21 CR N1B #22 NR+ H4B #23 HC H5B #24 HC H2B #25 HC H3B #26 HC C3B #27 CR H1B #28 HNR+ C4B #29 CR3R H6B #30 HC H7B #31 HC C5B #32 CR3R C6B #33 CR3R H8B #34 HC H9B #35 HC H10B #36 HC H11B #37 HC H12B #38 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 34 C1 #2 1 C2 #3 1 C3 #4 1 C4 #5 22 C5 #6 22 C6 #7 22 H1 #8 36 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 H6 #13 5 H7 #14 5 H8 #15 5 H9 #16 5 H10 #17 5 H11 #18 5 H12 #19 5 C2B #20 1 C1B #21 1 N1B #22 34 H4B #23 5 H5B #24 5 H2B #25 5 H3B #26 5 C3B #27 1 H1B #28 36 C4B #29 22 H6B #30 5 H7B #31 5 C5B #32 22 C6B #33 22 H8B #34 5 H9B #35 5 H10B #36 5 H11B #37 5 H12B #38 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 H11 #18 0.000 H12 #19 0.000 C2B #20 0.000 C1B #21 0.000 N1B #22 1.000 H4B #23 0.000 H5B #24 0.000 H2B #25 0.000 H3B #26 0.000 C3B #27 0.000 H1B #28 0.000 C4B #29 0.000 H6B #30 0.000 H7B #31 0.000 C5B #32 0.000 C6B #33 0.000 H8B #34 0.000 H9B #35 0.000 H10B #36 0.000 H11B #37 0.000 H12B #38 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.959 C1 #2 0.503 C2 #3 0.503 C3 #4 0.598 C4 #5 -0.195 C5 #6 -0.200 C6 #7 -0.200 H1 #8 0.450 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.100 H9 #16 0.100 H10 #17 0.100 H11 #18 0.100 H12 #19 0.100 C2B #20 0.503 C1B #21 0.503 N1B #22 -0.959 H4B #23 0.000 H5B #24 0.000 H2B #25 0.000 H3B #26 0.000 C3B #27 0.598 H1B #28 0.450 C4B #29 -0.195 H6B #30 0.000 H7B #31 0.000 C5B #32 -0.200 C6B #33 -0.200 H8B #34 0.100 H9B #35 0.100 H10B #36 0.100 H11B #37 0.100 H12B #38 0.100 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 198.60783 Bond Stretching 4.45503 Angle Bending 5.99193 Out-of-Plane Bending 0.00000 Stretch-Bend 1.40203 Bond Torsion Rotatable Bonds 1.19527 Ring Bonds 5.62119 Total Torsion 6.81646 Nonbonded vdW Repulsion 44.34451 vdW Attraction -30.16142 Net vdW 14.18309 Electrostatic 165.75929 RMS gradient = 2.55E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 34 1 0 1.526 1.480 0.046 0.526 3.844 N1 #1 C2 #3 34 1 0 1.526 1.480 0.046 0.538 3.844 N1 #1 C3 #4 34 1 0 1.527 1.480 0.047 0.552 3.844 N1 #1 H1 #8 34 36 0 1.031 1.028 0.003 0.005 6.163 C1 #2 H2 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #2 H3 #10 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #2 C2B #20 1 1 0 1.549 1.508 0.041 0.467 4.258 C2 #3 H4 #11 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #3 H5 #12 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #3 C1B #21 1 1 0 1.549 1.508 0.041 0.464 4.258 C3 #4 C4 #5 1 22 0 1.494 1.482 0.012 0.041 4.286 C3 #4 H6 #13 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #4 H7 #14 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #5 C5 #6 22 22 0 1.510 1.499 0.011 0.033 3.969 C4 #5 C6 #7 22 22 0 1.508 1.499 0.009 0.022 3.969 C4 #5 H8 #15 22 5 0 1.086 1.082 0.004 0.005 5.191 C5 #6 C6 #7 22 22 0 1.503 1.499 0.004 0.005 3.969 C5 #6 H9 #16 22 5 0 1.087 1.082 0.005 0.008 5.191 C5 #6 H10 #17 22 5 0 1.085 1.082 0.003 0.003 5.191 C6 #7 H11 #18 22 5 0 1.087 1.082 0.005 0.009 5.191 C6 #7 H12 #19 22 5 0 1.086 1.082 0.004 0.005 5.191 C2B #20 N1B #22 1 34 0 1.526 1.480 0.046 0.537 3.844 C2B #20 H4B #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C2B #20 H5B #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C1B #21 N1B #22 1 34 0 1.526 1.480 0.046 0.526 3.844 C1B #21 H2B #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C1B #21 H3B #26 1 5 0 1.095 1.093 0.002 0.002 4.766 N1B #22 C3B #27 34 1 0 1.527 1.480 0.047 0.552 3.844 N1B #22 H1B #28 34 36 0 1.031 1.028 0.003 0.005 6.163 C3B #27 C4B #29 1 22 0 1.494 1.482 0.012 0.041 4.286 C3B #27 H6B #30 1 5 0 1.096 1.093 0.003 0.004 4.766 C3B #27 H7B #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C4B #29 C5B #32 22 22 0 1.510 1.499 0.011 0.033 3.969 C4B #29 C6B #33 22 22 0 1.508 1.499 0.009 0.022 3.969 C4B #29 H8B #34 22 5 0 1.086 1.082 0.004 0.005 5.191 C5B #32 C6B #33 22 22 0 1.503 1.499 0.004 0.004 3.969 C5B #32 H9B #35 22 5 0 1.087 1.082 0.005 0.008 5.191 C5B #32 H10B #36 22 5 0 1.085 1.082 0.003 0.003 5.191 C6B #33 H11B #37 22 5 0 1.087 1.082 0.005 0.009 5.191 C6B #33 H12B #38 22 5 0 1.086 1.082 0.004 0.005 5.191 TOTAL BOND STRAIN ENERGY = 4.4550 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C2 1 34 1 0 112.255 112.251 0.004 0.000 0.862 C1 N1 #1 C3 1 34 1 0 112.169 112.251 -0.082 0.000 0.862 C1 N1 #1 H1 1 34 36 0 108.605 111.206 -2.601 0.087 0.576 C2 N1 #1 C3 1 34 1 0 110.600 112.251 -1.651 0.052 0.862 C2 N1 #1 H1 1 34 36 0 108.523 111.206 -2.683 0.093 0.576 C3 N1 #1 H1 1 34 36 0 104.301 111.206 -6.905 0.631 0.576 N1 C1 #2 H2 34 1 5 0 107.766 106.224 1.542 0.045 0.872 N1 C1 #2 H3 34 1 5 0 107.128 106.224 0.904 0.016 0.872 N1 C1 #2 C2B 34 1 1 0 111.500 106.493 5.007 0.625 1.179 H2 C1 #2 H3 5 1 5 0 110.082 108.836 1.246 0.017 0.516 H2 C1 #2 C2B 5 1 1 0 109.498 110.549 -1.051 0.016 0.636 H3 C1 #2 C2B 5 1 1 0 110.797 110.549 0.248 0.001 0.636 N1 C2 #3 H4 34 1 5 0 107.329 106.224 1.105 0.023 0.872 N1 C2 #3 H5 34 1 5 0 106.975 106.224 0.751 0.011 0.872 N1 C2 #3 C1B 34 1 1 0 111.732 106.493 5.239 0.684 1.179 H4 C2 #3 H5 5 1 5 0 109.760 108.836 0.924 0.010 0.516 H4 C2 #3 C1B 5 1 1 0 110.316 110.549 -0.233 0.001 0.636 H5 C2 #3 C1B 5 1 1 0 110.616 110.549 0.067 0.000 0.636 N1 C3 #4 C4 34 1 22 0 113.863 112.940 0.923 0.019 1.045 N1 C3 #4 H6 34 1 5 0 106.888 106.224 0.664 0.008 0.872 N1 C3 #4 H7 34 1 5 0 106.212 106.224 -0.012 0.000 0.872 C4 C3 #4 H6 22 1 5 0 112.303 110.380 1.923 0.049 0.618 C4 C3 #4 H7 22 1 5 0 108.788 110.380 -1.592 0.035 0.618 H6 C3 #4 H7 5 1 5 0 108.499 108.836 -0.337 0.001 0.516 C3 C4 #5 C5 1 22 22 0 121.662 118.246 3.416 0.218 0.871 C3 C4 #5 C6 1 22 22 0 119.469 118.246 1.223 0.028 0.871 C3 C4 #5 H8 1 22 5 0 112.531 111.788 0.743 0.007 0.604 C5 C4 #5 C6 22 22 22 3 59.743 60.000 -0.257 0.000 0.171 C5 C4 #5 H8 22 22 5 0 118.338 117.875 0.463 0.003 0.583 C6 C4 #5 H8 22 22 5 0 115.361 117.875 -2.514 0.082 0.583 C4 C5 #6 C6 22 22 22 3 60.067 60.000 0.067 0.000 0.171 C4 C5 #6 H9 22 22 5 0 118.702 117.875 0.827 0.009 0.583 C4 C5 #6 H10 22 22 5 0 120.704 117.875 2.829 0.100 0.583 C6 C5 #6 H9 22 22 5 0 116.817 117.875 -1.058 0.014 0.583 C6 C5 #6 H10 22 22 5 0 116.583 117.875 -1.292 0.022 0.583 H9 C5 #6 H10 5 22 5 0 113.594 114.938 -1.344 0.010 0.242 C4 C6 #7 C5 22 22 22 3 60.190 60.000 0.190 0.000 0.171 C4 C6 #7 H11 22 22 5 0 118.434 117.875 0.559 0.004 0.583 C4 C6 #7 H12 22 22 5 0 119.985 117.875 2.110 0.056 0.583 C5 C6 #7 H11 22 22 5 0 117.603 117.875 -0.272 0.001 0.583 C5 C6 #7 H12 22 22 5 0 117.805 117.875 -0.070 0.000 0.583 H11 C6 #7 H12 5 22 5 0 113.106 114.938 -1.832 0.018 0.242 C1 C2B #20 N1B 1 1 34 0 111.729 106.493 5.236 0.683 1.179 C1 C2B #20 H4B 1 1 5 0 110.310 110.549 -0.239 0.001 0.636 C1 C2B #20 H5B 1 1 5 0 110.613 110.549 0.064 0.000 0.636 N1B C2B #20 H4B 34 1 5 0 107.328 106.224 1.104 0.023 0.872 N1B C2B #20 H5B 34 1 5 0 106.984 106.224 0.760 0.011 0.872 H4B C2B #20 H5B 5 1 5 0 109.766 108.836 0.930 0.010 0.516 C2 C1B #21 N1B 1 1 34 0 111.502 106.493 5.009 0.626 1.179 C2 C1B #21 H2B 1 1 5 0 109.498 110.549 -1.051 0.016 0.636 C2 C1B #21 H3B 1 1 5 0 110.795 110.549 0.246 0.001 0.636 N1B C1B #21 H2B 34 1 5 0 107.766 106.224 1.542 0.045 0.872 N1B C1B #21 H3B 34 1 5 0 107.128 106.224 0.904 0.016 0.872 H2B C1B #21 H3B 5 1 5 0 110.082 108.836 1.246 0.017 0.516 C2B N1B #22 C1B 1 34 1 0 112.256 112.251 0.005 0.000 0.862 C2B N1B #22 C3B 1 34 1 0 110.596 112.251 -1.655 0.052 0.862 C2B N1B #22 H1B 1 34 36 0 108.523 111.206 -2.683 0.093 0.576 C1B N1B #22 C3B 1 34 1 0 112.169 112.251 -0.082 0.000 0.862 C1B N1B #22 H1B 1 34 36 0 108.610 111.206 -2.596 0.087 0.576 C3B N1B #22 H1B 1 34 36 0 104.299 111.206 -6.907 0.631 0.576 N1B C3B #27 C4B 34 1 22 0 113.863 112.940 0.923 0.019 1.045 N1B C3B #27 H6B 34 1 5 0 106.888 106.224 0.664 0.008 0.872 N1B C3B #27 H7B 34 1 5 0 106.217 106.224 -0.007 0.000 0.872 C4B C3B #27 H6B 22 1 5 0 112.303 110.380 1.923 0.049 0.618 C4B C3B #27 H7B 22 1 5 0 108.783 110.380 -1.597 0.035 0.618 H6B C3B #27 H7B 5 1 5 0 108.500 108.836 -0.336 0.001 0.516 C3B C4B #29 C5B 1 22 22 0 121.665 118.246 3.419 0.218 0.871 C3B C4B #29 C6B 1 22 22 0 119.469 118.246 1.223 0.028 0.871 C3B C4B #29 H8B 1 22 5 0 112.531 111.788 0.743 0.007 0.604 C5B C4B #29 C6B 22 22 22 3 59.740 60.000 -0.260 0.000 0.171 C5B C4B #29 H8B 22 22 5 0 118.337 117.875 0.462 0.003 0.583 C6B C4B #29 H8B 22 22 5 0 115.361 117.875 -2.514 0.082 0.583 C4B C5B #32 C6B 22 22 22 3 60.067 60.000 0.067 0.000 0.171 C4B C5B #32 H9B 22 22 5 0 118.707 117.875 0.832 0.009 0.583 C4B C5B #32 H10B 22 22 5 0 120.698 117.875 2.823 0.100 0.583 C6B C5B #32 H9B 22 22 5 0 116.825 117.875 -1.050 0.014 0.583 C6B C5B #32 H10B 22 22 5 0 116.584 117.875 -1.291 0.021 0.583 H9B C5B #32 H10B 5 22 5 0 113.590 114.938 -1.348 0.010 0.242 C4B C6B #33 C5B 22 22 22 3 60.192 60.000 0.192 0.000 0.171 C4B C6B #33 H11B 22 22 5 0 118.434 117.875 0.559 0.004 0.583 C4B C6B #33 H12B 22 22 5 0 119.990 117.875 2.115 0.056 0.583 C5B C6B #33 H11B 22 22 5 0 117.601 117.875 -0.274 0.001 0.583 C5B C6B #33 H12B 22 22 5 0 117.808 117.875 -0.067 0.000 0.583 H11B C6B #33 H12B 5 22 5 0 113.101 114.938 -1.837 0.018 0.242 TOTAL ANGLE STRAIN ENERGY = 5.9919 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C2 1 34 1 0 112.255 0.004 0.046 0.000 0.202 C2 N1 #1 C1 1 34 1 0 112.255 0.004 0.046 0.000 0.202 C1 N1 #1 C3 1 34 1 0 112.169 -0.082 0.046 -0.002 0.202 C3 N1 #1 C1 1 34 1 0 112.169 -0.082 0.047 -0.002 0.202 C1 N1 #1 H1 1 34 36 0 108.605 -2.601 0.046 -0.048 0.160 H1 N1 #1 C1 36 34 1 0 108.605 -2.601 0.003 0.000 -0.009 C2 N1 #1 C3 1 34 1 0 110.600 -1.651 0.046 -0.039 0.202 C3 N1 #1 C2 1 34 1 0 110.600 -1.651 0.047 -0.039 0.202 C2 N1 #1 H1 1 34 36 0 108.523 -2.683 0.046 -0.050 0.160 H1 N1 #1 C2 36 34 1 0 108.523 -2.683 0.003 0.000 -0.009 C3 N1 #1 H1 1 34 36 0 104.301 -6.905 0.047 -0.130 0.160 H1 N1 #1 C3 36 34 1 0 104.301 -6.905 0.003 0.001 -0.009 N1 C1 #2 H2 34 1 5 0 107.766 1.542 0.046 0.060 0.342 H2 C1 #2 N1 5 1 34 0 107.766 1.542 0.000 0.000 -0.003 N1 C1 #2 H3 34 1 5 0 107.128 0.904 0.046 0.035 0.342 H3 C1 #2 N1 5 1 34 0 107.128 0.904 0.002 0.000 -0.003 N1 C1 #2 C2B 34 1 1 0 111.500 5.007 0.046 0.250 0.436 C2B C1 #2 N1 1 1 34 0 111.500 5.007 0.041 0.121 0.236 H2 C1 #2 H3 5 1 5 0 110.082 1.246 0.000 0.000 0.115 H3 C1 #2 H2 5 1 5 0 110.082 1.246 0.002 0.001 0.115 H2 C1 #2 C2B 5 1 1 0 109.498 -1.051 0.000 0.000 0.070 C2B C1 #2 H2 1 1 5 0 109.498 -1.051 0.041 -0.024 0.227 H3 C1 #2 C2B 5 1 1 0 110.797 0.248 0.002 0.000 0.070 C2B C1 #2 H3 1 1 5 0 110.797 0.248 0.041 0.006 0.227 N1 C2 #3 H4 34 1 5 0 107.329 1.105 0.046 0.044 0.342 H4 C2 #3 N1 5 1 34 0 107.329 1.105 0.002 0.000 -0.003 N1 C2 #3 H5 34 1 5 0 106.975 0.751 0.046 0.030 0.342 H5 C2 #3 N1 5 1 34 0 106.975 0.751 0.003 0.000 -0.003 N1 C2 #3 C1B 34 1 1 0 111.732 5.239 0.046 0.265 0.436 C1B C2 #3 N1 1 1 34 0 111.732 5.239 0.041 0.126 0.236 H4 C2 #3 H5 5 1 5 0 109.760 0.924 0.002 0.000 0.115 H5 C2 #3 H4 5 1 5 0 109.760 0.924 0.003 0.001 0.115 H4 C2 #3 C1B 5 1 1 0 110.316 -0.233 0.002 0.000 0.070 C1B C2 #3 H4 1 1 5 0 110.316 -0.233 0.041 -0.005 0.227 H5 C2 #3 C1B 5 1 1 0 110.616 0.067 0.003 0.000 0.070 C1B C2 #3 H5 1 1 5 0 110.616 0.067 0.041 0.002 0.227 N1 C3 #4 C4 34 1 22 0 113.863 0.923 0.047 0.033 0.300 C4 C3 #4 N1 22 1 34 0 113.863 0.923 0.012 0.008 0.300 N1 C3 #4 H6 34 1 5 0 106.888 0.664 0.047 0.027 0.342 H6 C3 #4 N1 5 1 34 0 106.888 0.664 0.003 0.000 -0.003 N1 C3 #4 H7 34 1 5 0 106.212 -0.012 0.047 0.000 0.342 H7 C3 #4 N1 5 1 34 0 106.212 -0.012 0.003 0.000 -0.003 C4 C3 #4 H6 22 1 5 0 112.303 1.923 0.012 0.015 0.267 H6 C3 #4 C4 5 1 22 0 112.303 1.923 0.003 0.001 0.055 C4 C3 #4 H7 22 1 5 0 108.788 -1.592 0.012 -0.012 0.267 H7 C3 #4 C4 5 1 22 0 108.788 -1.592 0.003 -0.001 0.055 H6 C3 #4 H7 5 1 5 0 108.499 -0.337 0.003 0.000 0.115 H7 C3 #4 H6 5 1 5 0 108.499 -0.337 0.003 0.000 0.115 C3 C4 #5 C5 1 22 22 0 121.662 3.416 0.012 0.020 0.199 C5 C4 #5 C3 22 22 1 0 121.662 3.416 0.011 0.004 0.039 C3 C4 #5 C6 1 22 22 0 119.469 1.223 0.012 0.007 0.199 C6 C4 #5 C3 22 22 1 0 119.469 1.223 0.009 0.001 0.039 C3 C4 #5 H8 1 22 5 0 112.531 0.743 0.012 0.001 0.067 H8 C4 #5 C3 5 22 1 0 112.531 0.743 0.004 0.001 0.174 C5 C4 #5 H8 22 22 5 0 118.338 0.463 0.011 0.001 0.108 H8 C4 #5 C5 5 22 22 0 118.338 0.463 0.004 0.001 0.181 C6 C4 #5 H8 22 22 5 0 115.361 -2.514 0.009 -0.006 0.108 H8 C4 #5 C6 5 22 22 0 115.361 -2.514 0.004 -0.004 0.181 C4 C5 #6 H9 22 22 5 0 118.702 0.827 0.011 0.002 0.108 H9 C5 #6 C4 5 22 22 0 118.702 0.827 0.005 0.002 0.181 C4 C5 #6 H10 22 22 5 0 120.704 2.829 0.011 0.008 0.108 H10 C5 #6 C4 5 22 22 0 120.704 2.829 0.003 0.003 0.181 C6 C5 #6 H9 22 22 5 0 116.817 -1.058 0.004 -0.001 0.108 H9 C5 #6 C6 5 22 22 0 116.817 -1.058 0.005 -0.002 0.181 C6 C5 #6 H10 22 22 5 0 116.583 -1.292 0.004 -0.001 0.108 H10 C5 #6 C6 5 22 22 0 116.583 -1.292 0.003 -0.002 0.181 H9 C5 #6 H10 5 22 5 0 113.594 -1.344 0.005 -0.004 0.254 H10 C5 #6 H9 5 22 5 0 113.594 -1.344 0.003 -0.002 0.254 C4 C6 #7 H11 22 22 5 0 118.434 0.559 0.009 0.001 0.108 H11 C6 #7 C4 5 22 22 0 118.434 0.559 0.005 0.001 0.181 C4 C6 #7 H12 22 22 5 0 119.985 2.110 0.009 0.005 0.108 H12 C6 #7 C4 5 22 22 0 119.985 2.110 0.004 0.003 0.181 C5 C6 #7 H11 22 22 5 0 117.603 -0.272 0.004 0.000 0.108 H11 C6 #7 C5 5 22 22 0 117.603 -0.272 0.005 -0.001 0.181 C5 C6 #7 H12 22 22 5 0 117.805 -0.070 0.004 0.000 0.108 H12 C6 #7 C5 5 22 22 0 117.805 -0.070 0.004 0.000 0.181 H11 C6 #7 H12 5 22 5 0 113.106 -1.832 0.005 -0.006 0.254 H12 C6 #7 H11 5 22 5 0 113.106 -1.832 0.004 -0.004 0.254 C1 C2B #20 N1B 1 1 34 0 111.729 5.236 0.041 0.126 0.236 N1B C2B #20 C1 34 1 1 0 111.729 5.236 0.046 0.264 0.436 C1 C2B #20 H4B 1 1 5 0 110.310 -0.239 0.041 -0.006 0.227 H4B C2B #20 C1 5 1 1 0 110.310 -0.239 0.002 0.000 0.070 C1 C2B #20 H5B 1 1 5 0 110.613 0.064 0.041 0.001 0.227 H5B C2B #20 C1 5 1 1 0 110.613 0.064 0.003 0.000 0.070 N1B C2B #20 H4B 34 1 5 0 107.328 1.104 0.046 0.044 0.342 H4B C2B #20 N1B 5 1 34 0 107.328 1.104 0.002 0.000 -0.003 N1B C2B #20 H5B 34 1 5 0 106.984 0.760 0.046 0.030 0.342 H5B C2B #20 N1B 5 1 34 0 106.984 0.760 0.003 0.000 -0.003 H4B C2B #20 H5B 5 1 5 0 109.766 0.930 0.002 0.000 0.115 H5B C2B #20 H4B 5 1 5 0 109.766 0.930 0.003 0.001 0.115 C2 C1B #21 N1B 1 1 34 0 111.502 5.009 0.041 0.120 0.236 N1B C1B #21 C2 34 1 1 0 111.502 5.009 0.046 0.250 0.436 C2 C1B #21 H2B 1 1 5 0 109.498 -1.051 0.041 -0.024 0.227 H2B C1B #21 C2 5 1 1 0 109.498 -1.051 0.000 0.000 0.070 C2 C1B #21 H3B 1 1 5 0 110.795 0.246 0.041 0.006 0.227 H3B C1B #21 C2 5 1 1 0 110.795 0.246 0.002 0.000 0.070 N1B C1B #21 H2B 34 1 5 0 107.766 1.542 0.046 0.060 0.342 H2B C1B #21 N1B 5 1 34 0 107.766 1.542 0.000 0.000 -0.003 N1B C1B #21 H3B 34 1 5 0 107.128 0.904 0.046 0.035 0.342 H3B C1B #21 N1B 5 1 34 0 107.128 0.904 0.002 0.000 -0.003 H2B C1B #21 H3B 5 1 5 0 110.082 1.246 0.000 0.000 0.115 H3B C1B #21 H2B 5 1 5 0 110.082 1.246 0.002 0.001 0.115 C2B N1B #22 C1B 1 34 1 0 112.256 0.005 0.046 0.000 0.202 C1B N1B #22 C2B 1 34 1 0 112.256 0.005 0.046 0.000 0.202 C2B N1B #22 C3B 1 34 1 0 110.596 -1.655 0.046 -0.039 0.202 C3B N1B #22 C2B 1 34 1 0 110.596 -1.655 0.047 -0.039 0.202 C2B N1B #22 H1B 1 34 36 0 108.523 -2.683 0.046 -0.050 0.160 H1B N1B #22 C2B 36 34 1 0 108.523 -2.683 0.003 0.000 -0.009 C1B N1B #22 C3B 1 34 1 0 112.169 -0.082 0.046 -0.002 0.202 C3B N1B #22 C1B 1 34 1 0 112.169 -0.082 0.047 -0.002 0.202 C1B N1B #22 H1B 1 34 36 0 108.610 -2.596 0.046 -0.048 0.160 H1B N1B #22 C1B 36 34 1 0 108.610 -2.596 0.003 0.000 -0.009 C3B N1B #22 H1B 1 34 36 0 104.299 -6.907 0.047 -0.130 0.160 H1B N1B #22 C3B 36 34 1 0 104.299 -6.907 0.003 0.001 -0.009 N1B C3B #27 C4B 34 1 22 0 113.863 0.923 0.047 0.033 0.300 C4B C3B #27 N1B 22 1 34 0 113.863 0.923 0.012 0.008 0.300 N1B C3B #27 H6B 34 1 5 0 106.888 0.664 0.047 0.027 0.342 H6B C3B #27 N1B 5 1 34 0 106.888 0.664 0.003 0.000 -0.003 N1B C3B #27 H7B 34 1 5 0 106.217 -0.007 0.047 0.000 0.342 H7B C3B #27 N1B 5 1 34 0 106.217 -0.007 0.003 0.000 -0.003 C4B C3B #27 H6B 22 1 5 0 112.303 1.923 0.012 0.015 0.267 H6B C3B #27 C4B 5 1 22 0 112.303 1.923 0.003 0.001 0.055 C4B C3B #27 H7B 22 1 5 0 108.783 -1.597 0.012 -0.012 0.267 H7B C3B #27 C4B 5 1 22 0 108.783 -1.597 0.003 -0.001 0.055 H6B C3B #27 H7B 5 1 5 0 108.500 -0.336 0.003 0.000 0.115 H7B C3B #27 H6B 5 1 5 0 108.500 -0.336 0.003 0.000 0.115 C3B C4B #29 C5B 1 22 22 0 121.665 3.419 0.012 0.020 0.199 C5B C4B #29 C3B 22 22 1 0 121.665 3.419 0.011 0.004 0.039 C3B C4B #29 C6B 1 22 22 0 119.469 1.223 0.012 0.007 0.199 C6B C4B #29 C3B 22 22 1 0 119.469 1.223 0.009 0.001 0.039 C3B C4B #29 H8B 1 22 5 0 112.531 0.743 0.012 0.001 0.067 H8B C4B #29 C3B 5 22 1 0 112.531 0.743 0.004 0.001 0.174 C5B C4B #29 H8B 22 22 5 0 118.337 0.462 0.011 0.001 0.108 H8B C4B #29 C5B 5 22 22 0 118.337 0.462 0.004 0.001 0.181 C6B C4B #29 H8B 22 22 5 0 115.361 -2.514 0.009 -0.006 0.108 H8B C4B #29 C6B 5 22 22 0 115.361 -2.514 0.004 -0.004 0.181 C4B C5B #32 H9B 22 22 5 0 118.707 0.832 0.011 0.002 0.108 H9B C5B #32 C4B 5 22 22 0 118.707 0.832 0.005 0.002 0.181 C4B C5B #32 H10B 22 22 5 0 120.698 2.823 0.011 0.008 0.108 H10B C5B #32 C4B 5 22 22 0 120.698 2.823 0.003 0.003 0.181 C6B C5B #32 H9B 22 22 5 0 116.825 -1.050 0.004 -0.001 0.108 H9B C5B #32 C6B 5 22 22 0 116.825 -1.050 0.005 -0.002 0.181 C6B C5B #32 H10B 22 22 5 0 116.584 -1.291 0.004 -0.001 0.108 H10B C5B #32 C6B 5 22 22 0 116.584 -1.291 0.003 -0.002 0.181 H9B C5B #32 H10B 5 22 5 0 113.590 -1.348 0.005 -0.004 0.254 H10B C5B #32 H9B 5 22 5 0 113.590 -1.348 0.003 -0.002 0.254 C4B C6B #33 H11B 22 22 5 0 118.434 0.559 0.009 0.001 0.108 H11B C6B #33 C4B 5 22 22 0 118.434 0.559 0.005 0.001 0.181 C4B C6B #33 H12B 22 22 5 0 119.990 2.115 0.009 0.005 0.108 H12B C6B #33 C4B 5 22 22 0 119.990 2.115 0.004 0.003 0.181 C5B C6B #33 H11B 22 22 5 0 117.601 -0.274 0.004 0.000 0.108 H11B C6B #33 C5B 5 22 22 0 117.601 -0.274 0.005 -0.001 0.181 C5B C6B #33 H12B 22 22 5 0 117.808 -0.067 0.004 0.000 0.108 H12B C6B #33 C5B 5 22 22 0 117.808 -0.067 0.004 0.000 0.181 H11B C6B #33 H12B 5 22 5 0 113.101 -1.837 0.005 -0.006 0.254 H12B C6B #33 H11B 5 22 5 0 113.101 -1.837 0.004 -0.004 0.254 TOTAL STRETCH-BEND STRAIN ENERGY = 1.4020 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2B #20 N1B 34 1 1 34 0 -53.474 0.009 0.000 0.000 0.300 N1 C1 #2 C2B #20 H4B 34 1 1 5 0 -172.774 0.004 0.692 -0.530 0.278 N1 C1 #2 C2B #20 H5B 34 1 1 5 0 65.594 0.055 0.692 -0.530 0.278 N1 C2 #3 C1B #21 N1B 34 1 1 34 0 53.470 0.009 0.000 0.000 0.300 N1 C2 #3 C1B #21 H2B 34 1 1 5 0 172.639 0.004 0.692 -0.530 0.278 N1 C2 #3 C1B #21 H3B 34 1 1 5 0 -65.753 0.054 0.692 -0.530 0.278 N1 C3 #4 C4 #5 C5 34 1 22 22 0 -93.483 0.139 0.000 0.000 0.236 N1 C3 #4 C4 #5 C6 34 1 22 22 0 -164.124 0.038 0.000 0.000 0.236 N1 C3 #4 C4 #5 H8 34 1 22 5 0 55.788 0.003 0.000 0.000 0.236 C1 N1 #1 C2 #3 H4 1 34 1 5 0 -174.939 0.004 0.000 0.000 0.247 C1 N1 #1 C2 #3 H5 1 34 1 5 0 67.316 0.009 0.000 0.000 0.247 C1 N1 #1 C2 #3 C1B 1 34 1 1 0 -53.881 0.006 0.000 0.000 0.250 C1 N1 #1 C3 #4 C4 1 34 1 22 0 64.298 0.003 0.000 0.000 0.250 C1 N1 #1 C3 #4 H6 1 34 1 5 0 -60.311 0.000 0.000 0.000 0.247 C1 N1 #1 C3 #4 H7 1 34 1 5 0 -176.008 0.003 0.000 0.000 0.247 C1 C2B #20 N1B #22 C1B 1 1 34 1 0 53.887 0.006 0.000 0.000 0.250 C1 C2B #20 N1B #22 C3B 1 1 34 1 0 179.998 0.000 0.000 0.000 0.250 C1 C2B #20 N1B #22 H1B 1 1 34 36 0 -66.163 0.005 0.000 0.000 0.187 C2 N1 #1 C1 #2 H2 1 34 1 5 0 173.950 0.006 0.000 0.000 0.247 C2 N1 #1 C1 #2 H3 1 34 1 5 0 -67.623 0.010 0.000 0.000 0.247 C2 N1 #1 C1 #2 C2B 1 34 1 1 0 53.758 0.007 0.000 0.000 0.250 C2 N1 #1 C3 #4 C4 1 34 1 22 0 -169.540 0.018 0.000 0.000 0.250 C2 N1 #1 C3 #4 H6 1 34 1 5 0 65.850 0.006 0.000 0.000 0.247 C2 N1 #1 C3 #4 H7 1 34 1 5 0 -49.846 0.017 0.000 0.000 0.247 C2 C1B #21 N1B #22 C2B 1 1 34 1 0 -53.762 0.007 0.000 0.000 0.250 C2 C1B #21 N1B #22 C3B 1 1 34 1 0 -179.014 0.000 0.000 0.000 0.250 C2 C1B #21 N1B #22 H1B 1 1 34 36 0 66.238 0.005 0.000 0.000 0.187 C3 N1 #1 C1 #2 H2 1 34 1 5 0 -60.792 0.000 0.000 0.000 0.247 C3 N1 #1 C1 #2 H3 1 34 1 5 0 57.635 0.001 0.000 0.000 0.247 C3 N1 #1 C1 #2 C2B 1 34 1 1 0 179.016 0.000 0.000 0.000 0.250 C3 N1 #1 C2 #3 H4 1 34 1 5 0 58.947 0.000 0.000 0.000 0.247 C3 N1 #1 C2 #3 H5 1 34 1 5 0 -58.797 0.000 0.000 0.000 0.247 C3 N1 #1 C2 #3 C1B 1 34 1 1 0 -179.995 0.000 0.000 0.000 0.250 C3 C4 #5 C5 #6 C6 1 22 22 22 0 -108.022 0.214 0.000 0.000 0.236 C3 C4 #5 C5 #6 H9 1 22 22 5 0 145.822 0.144 0.000 0.000 0.236 C3 C4 #5 C5 #6 H10 1 22 22 5 0 -3.034 0.235 0.000 0.000 0.236 C3 C4 #5 C6 #7 C5 1 22 22 22 0 111.616 0.225 0.000 0.000 0.236 C3 C4 #5 C6 #7 H11 1 22 22 5 0 -141.104 0.171 0.000 0.000 0.236 C3 C4 #5 C6 #7 H12 1 22 22 5 0 4.753 0.232 0.000 0.000 0.236 C4 C3 #4 N1 #1 H1 22 1 34 36 0 -53.049 0.008 0.000 0.000 0.250 C4 C5 #6 C6 #7 H11 22 22 22 5 0 -108.643 0.216 0.000 0.000 0.236 C4 C5 #6 C6 #7 H12 22 22 22 5 0 110.428 0.221 0.000 0.000 0.236 C4 C6 #7 C5 #6 H9 22 22 22 5 0 109.262 0.218 0.000 0.000 0.236 C4 C6 #7 C5 #6 H10 22 22 22 5 0 -111.760 0.225 0.000 0.000 0.236 C5 C4 #5 C3 #4 H6 22 22 1 5 0 28.172 0.129 0.000 0.000 0.236 C5 C4 #5 C3 #4 H7 22 22 1 5 0 148.291 0.129 0.000 0.000 0.236 C5 C4 #5 C6 #7 H11 22 22 22 5 0 107.280 0.211 0.000 0.000 0.236 C5 C4 #5 C6 #7 H12 22 22 22 5 0 -106.863 0.209 0.000 0.000 0.236 C5 C6 #7 C4 #5 H8 22 22 22 5 0 -109.368 0.218 0.000 0.000 0.236 C6 C4 #5 C3 #4 H6 22 22 1 5 0 -42.469 0.046 0.000 0.000 0.236 C6 C4 #5 C3 #4 H7 22 22 1 5 0 77.649 0.047 0.000 0.000 0.236 C6 C4 #5 C5 #6 H9 22 22 22 5 0 -106.155 0.206 0.000 0.000 0.236 C6 C4 #5 C5 #6 H10 22 22 22 5 0 104.988 0.201 0.000 0.000 0.236 C6 C5 #6 C4 #5 H8 22 22 22 5 0 104.406 0.199 0.000 0.000 0.236 H1 N1 #1 C1 #2 H2 36 34 1 5 0 53.955 0.006 0.000 0.000 0.259 H1 N1 #1 C1 #2 H3 36 34 1 5 0 172.382 0.010 0.000 0.000 0.259 H1 N1 #1 C1 #2 C2B 36 34 1 1 0 -66.238 0.005 0.000 0.000 0.187 H1 N1 #1 C2 #3 H4 36 34 1 5 0 -54.896 0.005 0.000 0.000 0.259 H1 N1 #1 C2 #3 H5 36 34 1 5 0 -172.641 0.009 0.000 0.000 0.259 H1 N1 #1 C2 #3 C1B 36 34 1 1 0 66.162 0.005 0.000 0.000 0.187 H1 N1 #1 C3 #4 H6 36 34 1 5 0 -177.659 0.001 0.000 0.000 0.259 H1 N1 #1 C3 #4 H7 36 34 1 5 0 66.645 0.008 0.000 0.000 0.259 H2 C1 #2 C2B #20 N1B 5 1 1 34 0 -172.642 0.004 0.692 -0.530 0.278 H2 C1 #2 C2B #20 H4B 5 1 1 5 0 68.059 -0.984 0.284 -1.386 0.314 H2 C1 #2 C2B #20 H5B 5 1 1 5 0 -53.574 -0.662 0.284 -1.386 0.314 H3 C1 #2 C2B #20 N1B 5 1 1 34 0 65.749 0.054 0.692 -0.530 0.278 H3 C1 #2 C2B #20 H4B 5 1 1 5 0 -53.551 -0.662 0.284 -1.386 0.314 H3 C1 #2 C2B #20 H5B 5 1 1 5 0 -175.183 -0.004 0.284 -1.386 0.314 H4 C2 #3 C1B #21 N1B 5 1 1 34 0 172.777 0.004 0.692 -0.530 0.278 H4 C2 #3 C1B #21 H2B 5 1 1 5 0 -68.054 -0.984 0.284 -1.386 0.314 H4 C2 #3 C1B #21 H3B 5 1 1 5 0 53.555 -0.662 0.284 -1.386 0.314 H5 C2 #3 C1B #21 N1B 5 1 1 34 0 -65.592 0.055 0.692 -0.530 0.278 H5 C2 #3 C1B #21 H2B 5 1 1 5 0 53.577 -0.662 0.284 -1.386 0.314 H5 C2 #3 C1B #21 H3B 5 1 1 5 0 175.185 -0.004 0.284 -1.386 0.314 H6 C3 #4 C4 #5 H8 5 1 22 5 0 177.443 0.001 0.000 0.000 0.236 H7 C3 #4 C4 #5 H8 5 1 22 5 0 -62.439 0.001 0.000 0.000 0.236 H8 C4 #5 C5 #6 H9 5 22 22 5 0 -1.749 0.236 0.000 0.000 0.236 H8 C4 #5 C5 #6 H10 5 22 22 5 0 -150.606 0.114 0.000 0.000 0.236 H8 C4 #5 C6 #7 H11 5 22 22 5 0 -2.088 0.235 0.000 0.000 0.236 H8 C4 #5 C6 #7 H12 5 22 22 5 0 143.769 0.156 0.000 0.000 0.236 H9 C5 #6 C6 #7 H11 5 22 22 5 0 0.619 0.236 0.000 0.000 0.236 H9 C5 #6 C6 #7 H12 5 22 22 5 0 -140.310 0.175 0.000 0.000 0.236 H10 C5 #6 C6 #7 H11 5 22 22 5 0 139.597 0.179 0.000 0.000 0.236 H10 C5 #6 C6 #7 H12 5 22 22 5 0 -1.332 0.236 0.000 0.000 0.236 C2B N1B #22 C1B #21 H2B 1 34 1 5 0 -173.955 0.006 0.000 0.000 0.247 C2B N1B #22 C1B #21 H3B 1 34 1 5 0 67.617 0.010 0.000 0.000 0.247 C2B N1B #22 C3B #27 C4B 1 34 1 22 0 169.543 0.018 0.000 0.000 0.250 C2B N1B #22 C3B #27 H6B 1 34 1 5 0 -65.847 0.006 0.000 0.000 0.247 C2B N1B #22 C3B #27 H7B 1 34 1 5 0 49.851 0.017 0.000 0.000 0.247 C1B N1B #22 C2B #20 H4B 1 34 1 5 0 174.935 0.004 0.000 0.000 0.247 C1B N1B #22 C2B #20 H5B 1 34 1 5 0 -67.310 0.009 0.000 0.000 0.247 C1B N1B #22 C3B #27 C4B 1 34 1 22 0 -64.298 0.003 0.000 0.000 0.250 C1B N1B #22 C3B #27 H6B 1 34 1 5 0 60.311 0.000 0.000 0.000 0.247 C1B N1B #22 C3B #27 H7B 1 34 1 5 0 176.010 0.003 0.000 0.000 0.247 N1B C3B #27 C4B #29 C5B 34 1 22 22 0 93.486 0.139 0.000 0.000 0.236 N1B C3B #27 C4B #29 C6B 34 1 22 22 0 164.124 0.038 0.000 0.000 0.236 N1B C3B #27 C4B #29 H8B 34 1 22 5 0 -55.788 0.003 0.000 0.000 0.236 H4B C2B #20 N1B #22 C3B 5 1 34 1 0 -58.954 0.000 0.000 0.000 0.247 H4B C2B #20 N1B #22 H1B 5 1 34 36 0 54.885 0.005 0.000 0.000 0.259 H5B C2B #20 N1B #22 C3B 5 1 34 1 0 58.801 0.000 0.000 0.000 0.247 H5B C2B #20 N1B #22 H1B 5 1 34 36 0 172.640 0.009 0.000 0.000 0.259 H2B C1B #21 N1B #22 C3B 5 1 34 1 0 60.792 0.000 0.000 0.000 0.247 H2B C1B #21 N1B #22 H1B 5 1 34 36 0 -53.956 0.006 0.000 0.000 0.259 H3B C1B #21 N1B #22 C3B 5 1 34 1 0 -57.635 0.001 0.000 0.000 0.247 H3B C1B #21 N1B #22 H1B 5 1 34 36 0 -172.383 0.010 0.000 0.000 0.259 C3B C4B #29 C5B #32 C6B 1 22 22 22 0 108.020 0.214 0.000 0.000 0.236 C3B C4B #29 C5B #32 H9B 1 22 22 5 0 -145.816 0.144 0.000 0.000 0.236 C3B C4B #29 C5B #32 H10B 1 22 22 5 0 3.027 0.235 0.000 0.000 0.236 C3B C4B #29 C6B #33 C5B 1 22 22 22 0 -111.618 0.225 0.000 0.000 0.236 C3B C4B #29 C6B #33 H11B 1 22 22 5 0 141.104 0.171 0.000 0.000 0.236 C3B C4B #29 C6B #33 H12B 1 22 22 5 0 -4.752 0.232 0.000 0.000 0.236 H1B N1B #22 C3B #27 C4B 36 34 1 22 0 53.055 0.008 0.000 0.000 0.250 H1B N1B #22 C3B #27 H6B 36 34 1 5 0 177.665 0.001 0.000 0.000 0.259 H1B N1B #22 C3B #27 H7B 36 34 1 5 0 -66.637 0.008 0.000 0.000 0.259 C4B C5B #32 C6B #33 H11B 22 22 22 5 0 108.645 0.216 0.000 0.000 0.236 C4B C5B #32 C6B #33 H12B 22 22 22 5 0 -110.433 0.222 0.000 0.000 0.236 C4B C6B #33 C5B #32 H9B 22 22 22 5 0 -109.264 0.218 0.000 0.000 0.236 C4B C6B #33 C5B #32 H10B 22 22 22 5 0 111.752 0.225 0.000 0.000 0.236 H6B C3B #27 C4B #29 C5B 5 1 22 22 0 -28.169 0.129 0.000 0.000 0.236 H6B C3B #27 C4B #29 C6B 5 1 22 22 0 42.469 0.046 0.000 0.000 0.236 H6B C3B #27 C4B #29 H8B 5 1 22 5 0 -177.443 0.001 0.000 0.000 0.236 H7B C3B #27 C4B #29 C5B 5 1 22 22 0 -148.285 0.129 0.000 0.000 0.236 H7B C3B #27 C4B #29 C6B 5 1 22 22 0 -77.647 0.047 0.000 0.000 0.236 H7B C3B #27 C4B #29 H8B 5 1 22 5 0 62.441 0.001 0.000 0.000 0.236 C5B C4B #29 C6B #33 H11B 22 22 22 5 0 -107.278 0.211 0.000 0.000 0.236 C5B C4B #29 C6B #33 H12B 22 22 22 5 0 106.866 0.209 0.000 0.000 0.236 C5B C6B #33 C4B #29 H8B 22 22 22 5 0 109.366 0.218 0.000 0.000 0.236 C6B C4B #29 C5B #32 H9B 22 22 22 5 0 106.164 0.206 0.000 0.000 0.236 C6B C4B #29 C5B #32 H10B 22 22 22 5 0 -104.993 0.201 0.000 0.000 0.236 C6B C5B #32 C4B #29 H8B 22 22 22 5 0 -104.405 0.199 0.000 0.000 0.236 H8B C4B #29 C5B #32 H9B 5 22 22 5 0 1.759 0.236 0.000 0.000 0.236 H8B C4B #29 C5B #32 H10B 5 22 22 5 0 150.602 0.114 0.000 0.000 0.236 H8B C4B #29 C6B #33 H11B 5 22 22 5 0 2.088 0.235 0.000 0.000 0.236 H8B C4B #29 C6B #33 H12B 5 22 22 5 0 -143.768 0.156 0.000 0.000 0.236 H9B C5B #32 C6B #33 H11B 5 22 22 5 0 -0.619 0.236 0.000 0.000 0.236 H9B C5B #32 C6B #33 H12B 5 22 22 5 0 140.302 0.175 0.000 0.000 0.236 H10B C5B #32 C6B #33 H11B 5 22 22 5 0 -139.602 0.179 0.000 0.000 0.236 H10B C5B #32 C6B #33 H12B 5 22 22 5 0 1.319 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 6.8165 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 181.138 14.183 44.345 -30.161 165.759 1.195 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 C1 #2 3.085 0.622 1.308 -0.686 -7.793 3.961 0.068 C4 #5 C2 #3 3.855 -0.066 0.096 -0.162 -6.255 3.961 0.068 C5 #6 N1 #1 3.500 0.001 0.301 -0.300 13.455 3.938 0.070 C5 #6 C1 #2 3.420 0.061 0.414 -0.353 -9.628 3.961 0.068 C6 #7 N1 #1 3.917 -0.070 0.075 -0.144 12.043 3.938 0.070 C6 #7 C1 #2 4.359 -0.053 0.020 -0.072 -7.577 3.961 0.068 H1 #8 C4 #5 2.630 0.207 0.492 -0.285 -8.155 3.299 0.033 H2 #9 C2 #3 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H2 #9 C3 #4 2.753 0.335 0.654 -0.319 0.000 3.599 0.028 H2 #9 C4 #5 2.726 0.426 0.779 -0.353 0.000 3.633 0.027 H2 #9 C5 #6 2.785 0.317 0.625 -0.307 0.000 3.633 0.027 H2 #9 H1 #8 2.373 0.033 0.155 -0.122 0.000 2.792 0.021 H3 #10 C2 #3 2.802 0.258 0.543 -0.285 0.000 3.599 0.028 H3 #10 C3 #4 2.718 0.399 0.744 -0.346 0.000 3.599 0.028 H3 #10 C4 #5 3.403 -0.021 0.063 -0.084 0.000 3.633 0.027 H3 #10 C5 #6 3.476 -0.025 0.048 -0.073 0.000 3.633 0.027 H4 #11 C1 #2 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H4 #11 C3 #4 2.702 0.430 0.789 -0.359 0.000 3.599 0.028 H4 #11 H1 #8 2.372 0.034 0.156 -0.122 0.000 2.792 0.021 H5 #12 C1 #2 2.797 0.265 0.552 -0.288 0.000 3.599 0.028 H5 #12 C3 #4 2.696 0.444 0.808 -0.364 0.000 3.599 0.028 H5 #12 H3 #10 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 H6 #13 C1 #2 2.737 0.363 0.694 -0.331 0.000 3.599 0.028 H6 #13 C2 #3 2.755 0.331 0.648 -0.317 0.000 3.599 0.028 H6 #13 C5 #6 2.772 0.339 0.656 -0.317 0.000 3.633 0.027 H6 #13 C6 #7 2.796 0.300 0.599 -0.300 0.000 3.633 0.027 H6 #13 H1 #8 2.933 -0.019 0.011 -0.031 0.000 2.792 0.021 H6 #13 H2 #9 3.093 -0.020 0.013 -0.033 0.000 2.970 0.022 H6 #13 H3 #10 2.463 0.064 0.209 -0.146 0.000 2.970 0.022 H6 #13 H4 #11 3.104 -0.020 0.012 -0.032 0.000 2.970 0.022 H6 #13 H5 #12 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H7 #14 C1 #2 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028 H7 #14 C2 #3 2.612 0.658 1.103 -0.446 0.000 3.599 0.028 H7 #14 C5 #6 3.458 -0.024 0.051 -0.076 0.000 3.633 0.027 H7 #14 C6 #7 2.986 0.098 0.294 -0.196 0.000 3.633 0.027 H7 #14 H1 #8 2.373 0.033 0.155 -0.122 0.000 2.792 0.021 H7 #14 H4 #11 2.341 0.165 0.367 -0.202 0.000 2.970 0.022 H7 #14 H5 #12 2.886 -0.021 0.031 -0.052 0.000 2.970 0.022 H8 #15 N1 #1 2.787 0.255 0.547 -0.292 -8.418 3.563 0.030 H8 #15 C1 #2 3.441 -0.026 0.050 -0.075 4.785 3.599 0.028 H8 #15 H1 #8 2.458 0.005 0.102 -0.097 5.957 2.792 0.021 H8 #15 H2 #9 2.971 -0.022 0.021 -0.043 0.000 2.970 0.022 H8 #15 H6 #13 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #15 H7 #14 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H9 #16 C3 #4 3.530 -0.028 0.036 -0.064 4.161 3.599 0.028 H9 #16 H2 #9 3.040 -0.021 0.016 -0.037 0.000 2.970 0.022 H9 #16 H8 #15 2.547 0.025 0.142 -0.117 0.959 2.970 0.022 H10 #17 N1 #1 3.644 -0.029 0.022 -0.051 -8.620 3.563 0.030 H10 #17 C1 #2 3.284 -0.014 0.088 -0.102 5.009 3.599 0.028 H10 #17 C3 #4 2.868 0.178 0.423 -0.245 5.103 3.599 0.028 H10 #17 H2 #9 2.802 -0.018 0.045 -0.063 0.000 2.970 0.022 H10 #17 H3 #10 3.011 -0.021 0.018 -0.039 0.000 2.970 0.022 H10 #17 H6 #13 2.617 0.005 0.103 -0.098 0.000 2.970 0.022 H11 #18 C3 #4 3.487 -0.027 0.042 -0.069 4.211 3.599 0.028 H11 #18 H8 #15 2.491 0.049 0.184 -0.135 0.980 2.970 0.022 H11 #18 H9 #16 2.497 0.046 0.179 -0.133 0.978 2.970 0.022 H11 #18 H10 #17 3.083 -0.020 0.013 -0.034 0.795 2.970 0.022 H12 #19 C3 #4 2.810 0.248 0.527 -0.279 5.208 3.599 0.028 H12 #19 H6 #13 2.652 -0.002 0.088 -0.090 0.000 2.970 0.022 H12 #19 H7 #14 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H12 #19 H8 #15 3.108 -0.020 0.012 -0.032 0.789 2.970 0.022 H12 #19 H9 #16 3.089 -0.020 0.013 -0.033 0.793 2.970 0.022 H12 #19 H10 #17 2.495 0.047 0.181 -0.134 0.979 2.970 0.022 C2B #20 C2 #3 2.966 0.996 1.845 -0.849 20.889 3.938 0.068 C2B #20 C3 #4 3.908 -0.068 0.075 -0.142 18.926 3.938 0.068 C2B #20 C4 #5 4.508 -0.045 0.012 -0.058 -7.145 3.961 0.068 C2B #20 H1 #8 2.786 0.051 0.240 -0.190 19.875 3.276 0.033 C2B #20 H5 #12 3.376 -0.022 0.063 -0.085 0.000 3.599 0.028 C1B #21 C1 #2 2.973 0.969 1.806 -0.838 20.847 3.938 0.068 C1B #21 C3 #4 3.896 -0.068 0.078 -0.145 18.987 3.938 0.068 C1B #21 H1 #8 2.789 0.049 0.237 -0.188 19.855 3.276 0.033 C1B #21 H3 #10 3.387 -0.023 0.060 -0.083 0.000 3.599 0.028 N1B #22 N1 #1 2.962 0.917 1.761 -0.844 76.048 3.890 0.072 N1B #22 C3 #4 4.385 -0.050 0.016 -0.066 -42.939 3.914 0.070 N1B #22 H1 #8 3.329 -0.034 0.026 -0.059 -42.416 3.252 0.035 N1B #22 H2 #9 3.480 -0.029 0.040 -0.069 0.000 3.563 0.030 N1B #22 H3 #10 2.851 0.176 0.429 -0.253 0.000 3.563 0.030 N1B #22 H4 #11 3.485 -0.029 0.039 -0.069 0.000 3.563 0.030 N1B #22 H5 #12 2.843 0.185 0.443 -0.257 0.000 3.563 0.030 H4B #23 N1 #1 3.485 -0.029 0.039 -0.069 0.000 3.563 0.030 H4B #23 H2 #9 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 H4B #23 H3 #10 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H4B #23 C1B #21 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H5B #24 N1 #1 2.843 0.185 0.443 -0.257 0.000 3.563 0.030 H5B #24 C2 #3 3.376 -0.022 0.063 -0.085 0.000 3.599 0.028 H5B #24 H1 #8 2.673 -0.019 0.037 -0.056 0.000 2.792 0.021 H5B #24 H2 #9 2.479 0.055 0.194 -0.140 0.000 2.970 0.022 H5B #24 H3 #10 3.097 -0.020 0.013 -0.033 0.000 2.970 0.022 H5B #24 C1B #21 2.797 0.265 0.552 -0.288 0.000 3.599 0.028 H2B #25 N1 #1 3.480 -0.029 0.040 -0.069 0.000 3.563 0.030 H2B #25 H4 #11 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 H2B #25 H5 #12 2.479 0.055 0.194 -0.140 0.000 2.970 0.022 H2B #25 C2B #20 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H3B #26 N1 #1 2.851 0.176 0.429 -0.253 0.000 3.563 0.030 H3B #26 C1 #2 3.387 -0.023 0.060 -0.083 0.000 3.599 0.028 H3B #26 H1 #8 2.681 -0.020 0.035 -0.055 0.000 2.792 0.021 H3B #26 H4 #11 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H3B #26 H5 #12 3.097 -0.020 0.013 -0.033 0.000 2.970 0.022 H3B #26 C2B #20 2.802 0.259 0.543 -0.285 0.000 3.599 0.028 H3B #26 H5B #24 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 C3B #27 N1 #1 4.385 -0.050 0.016 -0.066 -42.939 3.914 0.070 C3B #27 C1 #2 3.896 -0.068 0.078 -0.145 18.987 3.938 0.068 C3B #27 C2 #3 3.908 -0.068 0.075 -0.142 18.926 3.938 0.068 C3B #27 H4B #23 2.702 0.431 0.790 -0.359 0.000 3.599 0.028 C3B #27 H5B #24 2.696 0.444 0.808 -0.364 0.000 3.599 0.028 C3B #27 H2B #25 2.753 0.335 0.654 -0.319 0.000 3.599 0.028 C3B #27 H3B #26 2.718 0.399 0.744 -0.346 0.000 3.599 0.028 H1B #28 N1 #1 3.329 -0.034 0.026 -0.059 -42.416 3.252 0.035 H1B #28 C1 #2 2.789 0.049 0.237 -0.188 19.855 3.276 0.033 H1B #28 C2 #3 2.786 0.050 0.240 -0.189 19.875 3.276 0.033 H1B #28 H3 #10 2.681 -0.020 0.035 -0.055 0.000 2.792 0.021 H1B #28 H5 #12 2.673 -0.019 0.037 -0.056 0.000 2.792 0.021 H1B #28 H4B #23 2.372 0.034 0.156 -0.122 0.000 2.792 0.021 H1B #28 H2B #25 2.373 0.033 0.155 -0.122 0.000 2.792 0.021 C4B #29 C2 #3 4.508 -0.045 0.013 -0.058 -7.145 3.961 0.068 C4B #29 C2B #20 3.855 -0.066 0.096 -0.162 -6.255 3.961 0.068 C4B #29 C1B #21 3.085 0.622 1.308 -0.686 -7.793 3.961 0.068 C4B #29 H2B #25 2.726 0.426 0.779 -0.353 0.000 3.633 0.027 C4B #29 H3B #26 3.403 -0.021 0.063 -0.084 0.000 3.633 0.027 C4B #29 H1B #28 2.630 0.207 0.492 -0.285 -8.155 3.299 0.033 H6B #30 C2B #20 2.755 0.331 0.648 -0.317 0.000 3.599 0.028 H6B #30 C1B #21 2.737 0.363 0.694 -0.331 0.000 3.599 0.028 H6B #30 H4B #23 3.104 -0.020 0.012 -0.032 0.000 2.970 0.022 H6B #30 H5B #24 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H6B #30 H2B #25 3.093 -0.020 0.013 -0.033 0.000 2.970 0.022 H6B #30 H3B #26 2.463 0.064 0.209 -0.146 0.000 2.970 0.022 H6B #30 H1B #28 2.933 -0.019 0.011 -0.031 0.000 2.792 0.021 H7B #31 C2B #20 2.612 0.658 1.103 -0.446 0.000 3.599 0.028 H7B #31 C1B #21 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028 H7B #31 H4B #23 2.341 0.165 0.367 -0.202 0.000 2.970 0.022 H7B #31 H5B #24 2.886 -0.021 0.031 -0.052 0.000 2.970 0.022 H7B #31 H1B #28 2.373 0.033 0.155 -0.122 0.000 2.792 0.021 C5B #32 C1B #21 3.420 0.061 0.414 -0.353 -9.628 3.961 0.068 C5B #32 N1B #22 3.500 0.001 0.301 -0.300 13.455 3.938 0.070 C5B #32 H2B #25 2.785 0.317 0.625 -0.307 0.000 3.633 0.027 C5B #32 H3B #26 3.476 -0.025 0.048 -0.073 0.000 3.633 0.027 C5B #32 H6B #30 2.772 0.339 0.656 -0.317 0.000 3.633 0.027 C5B #32 H7B #31 3.458 -0.024 0.051 -0.076 0.000 3.633 0.027 C6B #33 C1B #21 4.359 -0.053 0.020 -0.072 -7.577 3.961 0.068 C6B #33 N1B #22 3.917 -0.070 0.075 -0.144 12.043 3.938 0.070 C6B #33 H6B #30 2.796 0.300 0.599 -0.300 0.000 3.633 0.027 C6B #33 H7B #31 2.986 0.098 0.295 -0.196 0.000 3.633 0.027 H8B #34 C1B #21 3.441 -0.026 0.050 -0.075 4.785 3.599 0.028 H8B #34 N1B #22 2.787 0.255 0.547 -0.292 -8.418 3.563 0.030 H8B #34 H2B #25 2.971 -0.022 0.021 -0.043 0.000 2.970 0.022 H8B #34 H1B #28 2.458 0.005 0.102 -0.097 5.957 2.792 0.021 H8B #34 H6B #30 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H8B #34 H7B #31 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H9B #35 H2B #25 3.040 -0.021 0.016 -0.037 0.000 2.970 0.022 H9B #35 C3B #27 3.530 -0.028 0.036 -0.064 4.161 3.599 0.028 H9B #35 H8B #34 2.547 0.025 0.142 -0.117 0.959 2.970 0.022 H10B #36 C1B #21 3.284 -0.014 0.088 -0.102 5.009 3.599 0.028 H10B #36 N1B #22 3.644 -0.029 0.022 -0.051 -8.620 3.563 0.030 H10B #36 H2B #25 2.802 -0.018 0.045 -0.063 0.000 2.970 0.022 H10B #36 H3B #26 3.011 -0.021 0.018 -0.039 0.000 2.970 0.022 H10B #36 C3B #27 2.868 0.178 0.423 -0.245 5.103 3.599 0.028 H10B #36 H6B #30 2.617 0.005 0.103 -0.098 0.000 2.970 0.022 H11B #37 C3B #27 3.487 -0.027 0.042 -0.069 4.211 3.599 0.028 H11B #37 H8B #34 2.491 0.049 0.184 -0.135 0.980 2.970 0.022 H11B #37 H9B #35 2.497 0.046 0.179 -0.133 0.978 2.970 0.022 H11B #37 H10B #36 3.083 -0.020 0.013 -0.034 0.795 2.970 0.022 H12B #38 C3B #27 2.810 0.247 0.527 -0.279 5.207 3.599 0.028 H12B #38 H6B #30 2.652 -0.002 0.088 -0.090 0.000 2.970 0.022 H12B #38 H7B #31 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H12B #38 H8B #34 3.108 -0.020 0.012 -0.032 0.789 2.970 0.022 H12B #38 H9B #35 3.089 -0.020 0.013 -0.033 0.793 2.970 0.022 H12B #38 H10B #36 2.495 0.047 0.181 -0.134 0.979 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-(2-HYDROXYETHYL)-2-THIOFURAMIDE 981051412 New Structure Name/Conformational Index: FELYIE RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C O1 #2 OFUR O2 #3 OR N1 #4 NC=S C1 #5 C=SN C2 #6 C5A C3 #7 C5B C4 #8 C5B C5 #9 C5A C6 #10 CR C7 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HNCS H5 #16 HOR H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 O1 #2 59 O2 #3 6 N1 #4 10 C1 #5 3 C2 #6 63 C3 #7 64 C4 #8 64 C5 #9 63 C6 #10 1 C7 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 28 H5 #16 21 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 O1 #2 -0.280 O2 #3 -0.680 N1 #4 -0.730 C1 #5 0.525 C2 #6 0.055 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.010 C6 #10 0.300 C7 #11 0.280 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.370 H5 #16 0.400 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 17.32219 Bond Stretching 0.91649 Angle Bending 2.81847 Out-of-Plane Bending 0.00056 Stretch-Bend 0.28214 Bond Torsion Rotatable Bonds -2.65649 Ring Bonds 0.00016 Total Torsion -2.65633 Nonbonded vdW Repulsion 25.30142 vdW Attraction -15.20240 Net vdW 10.09903 Electrostatic 5.86184 RMS gradient = 2.41E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #5 16 3 0 1.672 1.665 0.007 0.018 4.735 O1 #2 C2 #6 59 63 0 1.377 1.360 0.017 0.121 5.787 O1 #2 C5 #9 59 63 0 1.356 1.360 -0.004 0.006 5.787 O2 #3 C7 #11 6 1 0 1.427 1.418 0.009 0.028 5.047 O2 #3 H5 #16 6 21 0 0.974 0.972 0.002 0.003 7.794 N1 #4 C1 #5 10 3 0 1.381 1.369 0.012 0.055 5.829 N1 #4 C6 #10 10 1 0 1.461 1.436 0.025 0.205 4.664 N1 #4 H4 #15 10 28 0 1.017 1.015 0.002 0.002 6.663 C1 #5 C2 #6 3 63 1 1.451 1.423 0.028 0.291 5.468 C2 #6 C3 #7 63 64 0 1.386 1.377 0.009 0.044 7.118 C3 #7 C4 #8 64 64 0 1.416 1.418 -0.002 0.001 4.313 C3 #7 H1 #12 64 5 0 1.082 1.080 0.002 0.002 5.506 C4 #8 C5 #9 64 63 0 1.373 1.377 -0.004 0.010 7.118 C4 #8 H2 #13 64 5 0 1.081 1.080 0.001 0.000 5.506 C5 #9 H3 #14 63 5 0 1.081 1.080 0.001 0.001 5.531 C6 #10 C7 #11 1 1 0 1.529 1.508 0.021 0.127 4.258 C6 #10 H6 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #10 H7 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #11 H8 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #11 H9 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.9165 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #2 C5 63 59 63 0 107.690 106.313 1.377 0.052 1.273 C7 O2 #3 H5 1 6 21 0 105.971 106.503 -0.532 0.005 0.793 C1 N1 #4 C6 3 10 1 0 127.798 119.600 8.198 1.140 0.821 C1 N1 #4 H4 3 10 28 0 115.429 120.277 -4.848 0.306 0.575 C6 N1 #4 H4 1 10 28 0 116.773 120.066 -3.293 0.134 0.552 S1 C1 #5 N1 16 3 10 0 125.429 123.150 2.279 0.113 1.005 S1 C1 #5 C2 16 3 63 1 120.063 117.454 2.609 0.147 1.006 N1 C1 #5 C2 10 3 63 1 114.507 114.623 -0.116 0.000 1.075 O1 C2 #6 C1 59 63 3 1 117.402 117.219 0.183 0.001 1.158 O1 C2 #6 C3 59 63 64 0 108.473 110.108 -1.635 0.061 1.035 C1 C2 #6 C3 3 63 64 1 134.125 130.065 4.060 0.269 0.766 C2 C3 #7 C4 63 64 64 0 107.216 108.239 -1.023 0.020 0.866 C2 C3 #7 H1 63 64 5 0 126.058 126.170 -0.112 0.000 0.501 C4 C3 #7 H1 64 64 5 0 126.726 127.405 -0.679 0.006 0.546 C3 C4 #8 C5 64 64 63 0 106.103 108.239 -2.136 0.088 0.866 C3 C4 #8 H2 64 64 5 0 127.601 127.405 0.196 0.000 0.546 C5 C4 #8 H2 63 64 5 0 126.296 126.170 0.126 0.000 0.501 O1 C5 #9 C4 59 63 64 0 110.519 110.108 0.411 0.004 1.035 O1 C5 #9 H3 59 63 5 0 115.699 114.076 1.623 0.045 0.784 C4 C5 #9 H3 64 63 5 0 133.782 131.721 2.061 0.053 0.577 N1 C6 #10 C7 10 1 1 0 112.068 109.960 2.108 0.101 1.050 N1 C6 #10 H6 10 1 5 0 109.894 107.646 2.248 0.081 0.740 N1 C6 #10 H7 10 1 5 0 105.861 107.646 -1.785 0.052 0.740 C7 C6 #10 H6 1 1 5 0 110.687 110.549 0.138 0.000 0.636 C7 C6 #10 H7 1 1 5 0 109.732 110.549 -0.817 0.009 0.636 H6 C6 #10 H7 5 1 5 0 108.429 108.836 -0.407 0.002 0.516 O2 C7 #11 C6 6 1 1 0 110.079 108.133 1.946 0.081 0.992 O2 C7 #11 H8 6 1 5 0 108.154 108.577 -0.423 0.003 0.781 O2 C7 #11 H9 6 1 5 0 107.978 108.577 -0.599 0.006 0.781 C6 C7 #11 H8 1 1 5 0 112.062 110.549 1.513 0.032 0.636 C6 C7 #11 H9 1 1 5 0 110.154 110.549 -0.395 0.002 0.636 H8 C7 #11 H9 5 1 5 0 108.296 108.836 -0.540 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 2.8185 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #2 C5 63 59 63 0 107.690 1.377 0.017 0.030 0.497 C5 O1 #2 C2 63 59 63 0 107.690 1.377 -0.004 -0.007 0.497 C7 O2 #3 H5 1 6 21 0 105.971 -0.532 0.009 -0.003 0.256 H5 O2 #3 C7 21 6 1 0 105.971 -0.532 0.002 0.000 0.143 C1 N1 #4 C6 3 10 1 0 127.798 8.198 0.012 0.081 0.340 C6 N1 #4 C1 1 10 3 0 127.798 8.198 0.025 -0.011 -0.021 C1 N1 #4 H4 3 10 28 0 115.429 -4.848 0.012 -0.019 0.137 H4 N1 #4 C1 28 10 3 0 115.429 -4.848 0.002 -0.002 0.066 C6 N1 #4 H4 1 10 28 0 116.773 -3.293 0.025 -0.033 0.155 H4 N1 #4 C6 28 10 1 0 116.773 -3.293 0.002 0.001 -0.051 S1 C1 #5 N1 16 3 10 0 125.429 2.279 0.007 0.021 0.500 N1 C1 #5 S1 10 3 16 0 125.429 2.279 0.012 0.020 0.300 S1 C1 #5 C2 16 3 63 2 120.063 2.609 0.007 0.024 0.500 C2 C1 #5 S1 63 3 16 2 120.063 2.609 0.028 0.055 0.300 N1 C1 #5 C2 10 3 63 2 114.507 -0.116 0.012 -0.001 0.300 C2 C1 #5 N1 63 3 10 2 114.507 -0.116 0.028 -0.002 0.300 O1 C2 #6 C1 59 63 3 1 117.402 0.183 0.017 0.002 0.300 C1 C2 #6 O1 3 63 59 1 117.402 0.183 0.028 0.004 0.300 O1 C2 #6 C3 59 63 64 0 108.473 -1.635 0.017 -0.061 0.852 C3 C2 #6 O1 64 63 59 0 108.473 -1.635 0.009 -0.013 0.332 C1 C2 #6 C3 3 63 64 1 134.125 4.060 0.028 0.086 0.300 C3 C2 #6 C1 64 63 3 1 134.125 4.060 0.009 0.029 0.300 C2 C3 #7 C4 63 64 64 0 107.216 -1.023 0.009 -0.005 0.206 C4 C3 #7 C2 64 64 63 0 107.216 -1.023 -0.002 0.000 0.030 C2 C3 #7 H1 63 64 5 0 126.058 -0.112 0.009 -0.001 0.345 H1 C3 #7 C2 5 64 63 0 126.058 -0.112 0.002 0.000 0.086 C4 C3 #7 H1 64 64 5 0 126.726 -0.679 -0.002 0.001 0.369 H1 C3 #7 C4 5 64 64 0 126.726 -0.679 0.002 0.000 0.085 C3 C4 #8 C5 64 64 63 0 106.103 -2.136 -0.002 0.000 0.030 C5 C4 #8 C3 63 64 64 0 106.103 -2.136 -0.004 0.005 0.206 C3 C4 #8 H2 64 64 5 0 127.601 0.196 -0.002 0.000 0.369 H2 C4 #8 C3 5 64 64 0 127.601 0.196 0.001 0.000 0.085 C5 C4 #8 H2 63 64 5 0 126.296 0.126 -0.004 0.000 0.345 H2 C4 #8 C5 5 64 63 0 126.296 0.126 0.001 0.000 0.086 O1 C5 #9 C4 59 63 64 0 110.519 0.411 -0.004 -0.003 0.852 C4 C5 #9 O1 64 63 59 0 110.519 0.411 -0.004 -0.002 0.332 O1 C5 #9 H3 59 63 5 0 115.699 1.623 -0.004 -0.009 0.588 H3 C5 #9 O1 5 63 59 0 115.699 1.623 0.001 0.000 0.067 C4 C5 #9 H3 64 63 5 0 133.782 2.061 -0.004 -0.008 0.370 H3 C5 #9 C4 5 63 64 0 133.782 2.061 0.001 0.000 0.055 N1 C6 #10 C7 10 1 1 0 112.068 2.108 0.025 0.045 0.338 C7 C6 #10 N1 1 1 10 0 112.068 2.108 0.021 0.021 0.187 N1 C6 #10 H6 10 1 5 0 109.894 2.248 0.025 0.037 0.261 H6 C6 #10 N1 5 1 10 0 109.894 2.248 0.001 0.000 0.043 N1 C6 #10 H7 10 1 5 0 105.861 -1.785 0.025 -0.030 0.261 H7 C6 #10 N1 5 1 10 0 105.861 -1.785 0.002 0.000 0.043 C7 C6 #10 H6 1 1 5 0 110.687 0.138 0.021 0.002 0.227 H6 C6 #10 C7 5 1 1 0 110.687 0.138 0.001 0.000 0.070 C7 C6 #10 H7 1 1 5 0 109.732 -0.817 0.021 -0.010 0.227 H7 C6 #10 C7 5 1 1 0 109.732 -0.817 0.002 0.000 0.070 H6 C6 #10 H7 5 1 5 0 108.429 -0.407 0.001 0.000 0.115 H7 C6 #10 H6 5 1 5 0 108.429 -0.407 0.002 0.000 0.115 O2 C7 #11 C6 6 1 1 0 110.079 1.946 0.009 0.018 0.417 C6 C7 #11 O2 1 1 6 0 110.079 1.946 0.021 0.018 0.173 O2 C7 #11 H8 6 1 5 0 108.154 -0.423 0.009 -0.004 0.436 H8 C7 #11 O2 5 1 6 0 108.154 -0.423 0.001 0.000 0.013 O2 C7 #11 H9 6 1 5 0 107.978 -0.599 0.009 -0.006 0.436 H9 C7 #11 O2 5 1 6 0 107.978 -0.599 0.001 0.000 0.013 C6 C7 #11 H8 1 1 5 0 112.062 1.513 0.021 0.018 0.227 H8 C7 #11 C6 5 1 1 0 112.062 1.513 0.001 0.000 0.070 C6 C7 #11 H9 1 1 5 0 110.154 -0.395 0.021 -0.005 0.227 H9 C7 #11 C6 5 1 1 0 110.154 -0.395 0.001 0.000 0.070 H8 C7 #11 H9 5 1 5 0 108.296 -0.540 0.001 0.000 0.115 H9 C7 #11 H8 5 1 5 0 108.296 -0.540 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2821 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C6 H4 #15 3 10 1 28 0.000 0.000 -0.020 C1 N1 H4 C6 #10 3 10 28 1 0.000 0.000 -0.020 C6 N1 H4 C1 #5 1 10 28 3 0.000 0.000 -0.020 S1 C1 N1 C2 #6 16 3 10 63 -0.250 0.000 0.130 S1 C1 C2 N1 #4 16 3 63 10 0.235 0.000 0.130 N1 C1 C2 S1 #1 10 3 63 16 -0.224 0.000 0.130 O1 C2 C1 C3 #7 59 63 3 64 0.146 0.000 0.050 O1 C2 C3 C1 #5 59 63 64 3 -0.136 0.000 0.050 C1 C2 C3 O1 #2 3 63 64 59 0.180 0.000 0.050 C2 C3 C4 H1 #12 63 64 64 5 0.000 0.000 0.006 C2 C3 H1 C4 #8 63 64 5 64 0.000 0.000 0.006 C4 C3 H1 C2 #6 64 64 5 63 0.000 0.000 0.006 C3 C4 C5 H2 #13 64 64 63 5 0.000 0.000 0.006 C3 C4 H2 C5 #9 64 64 5 63 0.000 0.000 0.006 C5 C4 H2 C3 #7 63 64 5 64 0.000 0.000 0.006 O1 C5 C4 H3 #14 59 63 64 5 0.000 0.000 0.033 O1 C5 H3 C4 #8 59 63 5 64 0.000 0.000 0.033 C4 C5 H3 O1 #2 64 63 5 59 0.000 0.000 0.033 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0006 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 N1 #4 C6 16 3 10 1 0 0.804 0.001 0.000 6.000 0.000 S1 C1 #5 N1 #4 H4 16 3 10 28 0 -179.219 0.001 0.000 6.000 0.000 S1 C1 #5 C2 #6 O1 16 3 63 59 1 -178.243 0.002 0.000 2.500 0.000 S1 C1 #5 C2 #6 C3 16 3 63 64 1 1.554 0.002 0.000 2.500 0.000 O1 C2 #6 C1 #5 N1 59 63 3 10 1 1.498 0.002 0.000 2.500 0.000 O1 C2 #6 C3 #7 C4 59 63 64 64 0 -0.066 0.000 0.000 7.000 0.000 O1 C2 #6 C3 #7 H1 59 63 64 5 0 179.977 0.000 0.000 7.000 0.000 O1 C5 #9 C4 #8 C3 59 63 64 64 0 0.020 0.000 0.000 7.000 0.000 O1 C5 #9 C4 #8 H2 59 63 64 5 0 179.996 0.000 0.000 7.000 0.000 O2 C7 #11 C6 #10 N1 6 1 1 10 0 58.678 0.000 0.000 0.000 0.300 O2 C7 #11 C6 #10 H6 6 1 1 5 0 -178.259 0.001 -0.654 1.072 0.279 O2 C7 #11 C6 #10 H7 6 1 1 5 0 -58.626 0.285 -0.654 1.072 0.279 N1 C1 #5 C2 #6 C3 10 3 63 64 1 -178.704 0.001 0.000 2.500 0.000 N1 C6 #10 C7 #11 H8 10 1 1 5 0 -61.726 0.001 0.000 0.000 0.427 N1 C6 #10 C7 #11 H9 10 1 1 5 0 177.640 0.002 0.000 0.000 0.427 C1 N1 #4 C6 #10 C7 3 10 1 1 0 84.394 0.461 -1.027 0.694 0.948 C1 N1 #4 C6 #10 H6 3 10 1 5 0 -39.115 -1.316 -2.099 1.363 0.021 C1 N1 #4 C6 #10 H7 3 10 1 5 0 -156.007 0.142 -2.099 1.363 0.021 C1 C2 #6 O1 #2 C5 3 63 59 63 0 179.925 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 C4 3 63 64 64 0 -179.876 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 H1 3 63 64 5 0 0.167 0.000 0.000 7.000 0.000 C2 O1 #2 C5 #9 C4 63 59 63 64 0 -0.061 0.000 0.000 7.000 0.000 C2 O1 #2 C5 #9 H3 63 59 63 5 0 179.933 0.000 0.000 7.000 0.000 C2 C1 #5 N1 #4 C6 63 3 10 1 2 -178.922 0.002 0.000 6.000 0.000 C2 C1 #5 N1 #4 H4 63 3 10 28 2 1.055 0.002 0.000 6.000 0.000 C2 C3 #7 C4 #8 C5 63 64 64 63 0 0.028 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H2 63 64 64 5 0 -179.947 0.000 0.000 7.000 0.000 C3 C2 #6 O1 #2 C5 64 63 59 63 0 0.078 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 H3 64 64 63 5 0 -179.973 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 H1 63 64 64 5 0 179.985 0.000 0.000 7.000 0.000 C6 C7 #11 O2 #3 H5 1 1 6 21 0 -62.417 0.213 0.000 0.270 0.237 C7 C6 #10 N1 #4 H4 1 1 10 28 0 -95.583 0.083 0.552 -0.380 0.326 H1 C3 #7 C4 #8 H2 5 64 64 5 0 0.010 0.000 0.000 7.000 0.000 H2 C4 #8 C5 #9 H3 5 64 63 5 0 0.003 0.000 0.000 7.000 0.000 H4 N1 #4 C6 #10 H6 28 10 1 5 0 140.908 0.131 -0.616 0.000 0.274 H4 N1 #4 C6 #10 H7 28 10 1 5 0 24.016 -0.410 -0.616 0.000 0.274 H5 O2 #3 C7 #11 H8 21 6 1 5 0 60.316 0.237 0.596 -0.276 0.346 H5 O2 #3 C7 #11 H9 21 6 1 5 0 177.299 0.001 0.596 -0.276 0.346 H6 C6 #10 C7 #11 H8 5 1 1 5 0 61.337 -0.857 0.284 -1.386 0.314 H6 C6 #10 C7 #11 H9 5 1 1 5 0 -59.297 -0.810 0.284 -1.386 0.314 H7 C6 #10 C7 #11 H8 5 1 1 5 0 -179.030 0.000 0.284 -1.386 0.314 H7 C6 #10 C7 #11 H9 5 1 1 5 0 60.336 -0.834 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -2.6563 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.304 10.099 25.301 -15.202 5.862 -2.656 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 3.959 -0.070 0.245 -0.316 6.611 4.258 0.098 O2 #3 S1 #1 4.686 -0.081 0.031 -0.111 18.118 4.273 0.102 N1 #4 O1 #2 2.658 1.950 3.171 -1.221 18.802 3.717 0.070 N1 #4 O2 #3 2.887 0.749 1.513 -0.764 42.097 3.742 0.071 C1 #5 O2 #3 3.865 -0.066 0.054 -0.120 -30.282 3.799 0.067 C3 #7 S1 #1 3.285 2.497 4.341 -1.844 4.256 4.459 0.128 C3 #7 N1 #4 3.742 -0.043 0.186 -0.229 7.193 4.055 0.068 C4 #8 S1 #1 4.647 -0.120 0.075 -0.195 4.030 4.459 0.128 C4 #8 N1 #4 4.546 -0.049 0.015 -0.064 7.912 4.055 0.068 C4 #8 C1 #5 3.696 -0.021 0.241 -0.261 -5.236 4.095 0.067 C5 #9 S1 #1 4.909 -0.099 0.037 -0.136 0.254 4.459 0.128 C5 #9 N1 #4 4.003 -0.068 0.080 -0.148 0.598 4.055 0.068 C5 #9 C1 #5 3.563 0.041 0.373 -0.331 -0.362 4.095 0.067 C6 #10 S1 #1 3.252 2.047 3.650 -1.603 -8.600 4.372 0.118 C6 #10 O1 #2 4.096 -0.053 0.021 -0.074 -6.730 3.747 0.067 C6 #10 C2 #6 3.796 -0.049 0.163 -0.211 1.069 4.075 0.067 C7 #11 S1 #1 3.784 0.095 0.700 -0.605 -9.215 4.372 0.118 C7 #11 C1 #5 3.347 0.126 0.531 -0.406 10.778 3.961 0.068 C7 #11 C2 #6 4.554 -0.049 0.016 -0.064 1.111 4.075 0.067 H1 #12 S1 #1 3.131 0.564 1.042 -0.478 -5.951 4.159 0.038 H1 #12 O1 #2 3.287 -0.036 0.035 -0.071 -3.134 3.280 0.036 H1 #12 C1 #5 3.038 0.067 0.242 -0.176 6.351 3.633 0.027 H1 #12 C5 #9 3.279 0.021 0.148 -0.127 -0.112 3.793 0.025 H2 #13 O1 #2 3.283 -0.036 0.036 -0.072 -3.139 3.280 0.036 H2 #13 C2 #6 3.307 0.014 0.134 -0.120 0.612 3.793 0.025 H2 #13 H1 #12 2.723 -0.012 0.064 -0.076 2.021 2.970 0.022 H3 #14 C2 #6 3.204 0.046 0.194 -0.147 0.632 3.793 0.025 H3 #14 C3 #7 3.302 0.015 0.136 -0.121 -1.672 3.793 0.025 H3 #14 H2 #13 2.762 -0.016 0.054 -0.069 1.993 2.970 0.022 H4 #15 O1 #2 2.162 0.002 0.087 -0.084 -15.553 2.443 0.019 H4 #15 C2 #6 2.452 0.800 1.320 -0.521 2.025 3.403 0.031 H4 #15 C5 #9 3.499 -0.030 0.022 -0.052 -0.346 3.403 0.031 H4 #15 C7 #11 3.050 -0.024 0.081 -0.105 8.324 3.276 0.033 H5 #16 N1 #4 2.501 -0.016 0.029 -0.045 -38.016 2.602 0.017 H5 #16 C1 #5 3.318 -0.033 0.030 -0.063 20.703 3.299 0.033 H5 #16 C6 #10 2.573 0.266 0.582 -0.317 11.397 3.276 0.033 H5 #16 H4 #15 2.514 -0.020 0.035 -0.056 19.165 2.614 0.022 H6 #17 S1 #1 2.968 1.083 1.755 -0.672 0.000 4.159 0.038 H6 #17 O2 #3 3.372 -0.035 0.029 -0.064 0.000 3.325 0.035 H6 #17 C1 #5 2.773 0.338 0.654 -0.316 0.000 3.633 0.027 H6 #17 H4 #15 2.930 -0.019 0.011 -0.031 0.000 2.792 0.021 H7 #18 S1 #1 4.247 -0.037 0.029 -0.066 0.000 4.159 0.038 H7 #18 O2 #3 2.669 0.197 0.491 -0.294 0.000 3.325 0.035 H7 #18 C1 #5 3.346 -0.017 0.077 -0.094 0.000 3.633 0.027 H7 #18 H4 #15 2.261 0.101 0.268 -0.167 0.000 2.792 0.021 H7 #18 H5 #16 2.945 -0.019 0.011 -0.030 0.000 2.792 0.021 H8 #19 S1 #1 3.264 0.310 0.676 -0.366 0.000 4.159 0.038 H8 #19 N1 #4 2.785 0.258 0.552 -0.294 0.000 3.563 0.030 H8 #19 C1 #5 3.202 0.006 0.131 -0.125 0.000 3.633 0.027 H8 #19 H5 #16 2.267 0.096 0.260 -0.164 0.000 2.792 0.021 H8 #19 H6 #17 2.548 0.025 0.142 -0.117 0.000 2.970 0.022 H8 #19 H7 #18 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022 H9 #20 S1 #1 4.572 -0.030 0.011 -0.041 0.000 4.159 0.038 H9 #20 N1 #4 3.420 -0.028 0.050 -0.078 0.000 3.563 0.030 H9 #20 H5 #16 2.835 -0.021 0.017 -0.038 0.000 2.792 0.021 H9 #20 H6 #17 2.506 0.041 0.171 -0.130 0.000 2.970 0.022 H9 #20 H7 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-(4-ACETYLPHENYL)ACETOHYDROXAMIC ACID (AT 138 DEG.K, THERA 981051412 New Structure Name/Conformational Index: FELYUQ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C=OR O1 #8 O=CR C8 #9 CR N1 #10 NC=O O2 #11 -O- C9 #12 C=ON O3 #13 O=CN C10 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HO H9 #23 HC H10 #24 HC H11 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 3 O1 #8 7 C8 #9 1 N1 #10 10 O2 #11 6 C9 #12 3 O3 #13 7 C10 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 21 H9 #23 5 H10 #24 5 H11 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 0.000 C8 #9 0.000 N1 #10 0.000 O2 #11 0.000 C9 #12 0.000 O3 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.117 C2 #2 -0.150 C3 #3 -0.150 C4 #4 0.086 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.423 O1 #8 -0.570 C8 #9 0.061 N1 #10 -0.141 O2 #11 -0.435 C9 #12 0.569 O3 #13 -0.570 C10 #14 0.061 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.400 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 68.22314 Bond Stretching 2.84664 Angle Bending 7.11504 Out-of-Plane Bending -0.05461 Stretch-Bend 1.11885 Bond Torsion Rotatable Bonds 0.87907 Ring Bonds 0.01343 Total Torsion 0.89250 Nonbonded vdW Repulsion 56.91432 vdW Attraction -26.88873 Net vdW 30.02559 Electrostatic 26.27913 RMS gradient = 3.84E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.401 1.374 0.027 0.278 5.573 C1 #1 C6 #6 37 37 0 1.405 1.374 0.031 0.355 5.573 C1 #1 N1 #10 37 10 0 1.423 1.395 0.028 0.285 5.482 C2 #2 C3 #3 37 37 0 1.404 1.374 0.030 0.340 5.573 C2 #2 H1 #15 37 5 0 1.086 1.084 0.002 0.002 5.306 C3 #3 C4 #4 37 37 0 1.396 1.374 0.022 0.186 5.573 C3 #3 H2 #16 37 5 0 1.086 1.084 0.002 0.002 5.306 C4 #4 C5 #5 37 37 0 1.397 1.374 0.023 0.211 5.573 C4 #4 C7 #7 37 3 1 1.493 1.457 0.036 0.385 4.488 C5 #5 C6 #6 37 37 0 1.401 1.374 0.027 0.274 5.573 C5 #5 H3 #17 37 5 0 1.089 1.084 0.005 0.010 5.306 C6 #6 H4 #18 37 5 0 1.087 1.084 0.003 0.005 5.306 C7 #7 O1 #8 3 7 0 1.229 1.222 0.007 0.050 12.950 C7 #7 C8 #9 3 1 0 1.506 1.492 0.014 0.060 4.190 C8 #9 H5 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #9 H6 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #9 H7 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 N1 #10 O2 #11 10 6 0 1.416 1.410 0.006 0.017 5.982 N1 #10 C9 #12 10 3 0 1.390 1.369 0.021 0.183 5.829 O2 #11 H8 #22 6 21 0 0.975 0.972 0.003 0.006 7.794 C9 #12 O3 #13 3 7 0 1.231 1.222 0.009 0.076 12.950 C9 #12 C10 #14 3 1 0 1.512 1.492 0.020 0.119 4.190 C10 #14 H9 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #14 H10 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #14 H11 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.8466 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 117.498 119.977 -2.479 0.092 0.669 C2 C1 #1 N1 37 37 10 0 122.535 117.918 4.617 0.464 1.025 C6 C1 #1 N1 37 37 10 0 119.965 117.918 2.047 0.093 1.025 C1 C2 #2 C3 37 37 37 0 121.439 119.977 1.462 0.031 0.669 C1 C2 #2 H1 37 37 5 0 121.564 120.571 0.993 0.012 0.563 C3 C2 #2 H1 37 37 5 0 116.997 120.571 -3.574 0.162 0.563 C2 C3 #3 C4 37 37 37 0 120.371 119.977 0.394 0.002 0.669 C2 C3 #3 H2 37 37 5 0 117.907 120.571 -2.664 0.089 0.563 C4 C3 #3 H2 37 37 5 0 121.722 120.571 1.151 0.016 0.563 C3 C4 #4 C5 37 37 37 0 118.859 119.977 -1.118 0.018 0.669 C3 C4 #4 C7 37 37 3 1 122.487 114.475 8.012 1.060 0.798 C5 C4 #4 C7 37 37 3 1 118.654 114.475 4.179 0.297 0.798 C4 C5 #5 C6 37 37 37 0 120.500 119.977 0.524 0.004 0.669 C4 C5 #5 H3 37 37 5 0 120.275 120.571 -0.296 0.001 0.563 C6 C5 #5 H3 37 37 5 0 119.224 120.571 -1.347 0.023 0.563 C1 C6 #6 C5 37 37 37 0 121.334 119.977 1.357 0.027 0.669 C1 C6 #6 H4 37 37 5 0 121.048 120.571 0.477 0.003 0.563 C5 C6 #6 H4 37 37 5 0 117.610 120.571 -2.961 0.110 0.563 C4 C7 #7 O1 37 3 7 1 119.814 119.968 -0.154 0.000 0.734 C4 C7 #7 C8 37 3 1 1 118.995 115.191 3.804 0.325 1.051 O1 C7 #7 C8 7 3 1 0 121.190 124.410 -3.220 0.218 0.938 C7 C8 #9 H5 3 1 5 0 110.362 108.385 1.977 0.055 0.650 C7 C8 #9 H6 3 1 5 0 109.148 108.385 0.763 0.008 0.650 C7 C8 #9 H7 3 1 5 0 110.211 108.385 1.826 0.047 0.650 H5 C8 #9 H6 5 1 5 0 107.890 108.836 -0.946 0.010 0.516 H5 C8 #9 H7 5 1 5 0 110.968 108.836 2.132 0.051 0.516 H6 C8 #9 H7 5 1 5 0 108.187 108.836 -0.649 0.005 0.516 C1 N1 #10 O2 37 10 6 0 115.227 111.476 3.751 0.418 1.393 C1 N1 #10 C9 37 10 3 0 128.030 118.596 9.434 1.865 1.023 O2 N1 #10 C9 6 10 3 0 116.291 110.133 6.158 0.764 0.960 N1 O2 #11 H8 10 6 21 0 100.841 99.688 1.153 0.027 0.923 N1 C9 #12 O3 10 3 7 0 126.027 127.152 -1.125 0.025 0.907 N1 C9 #12 C10 10 3 1 0 114.710 112.735 1.975 0.083 0.984 O3 C9 #12 C10 7 3 1 0 119.260 124.410 -5.150 0.565 0.938 C9 C10 #14 H9 3 1 5 0 110.232 108.385 1.847 0.048 0.650 C9 C10 #14 H10 3 1 5 0 110.190 108.385 1.805 0.046 0.650 C9 C10 #14 H11 3 1 5 0 109.415 108.385 1.030 0.015 0.650 H9 C10 #14 H10 5 1 5 0 110.456 108.836 1.620 0.029 0.516 H9 C10 #14 H11 5 1 5 0 108.246 108.836 -0.590 0.004 0.516 H10 C10 #14 H11 5 1 5 0 108.247 108.836 -0.589 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 7.1150 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 117.498 -2.479 0.027 0.069 -0.411 C6 C1 #1 C2 37 37 37 0 117.498 -2.479 0.031 0.078 -0.411 C2 C1 #1 N1 37 37 10 0 122.535 4.617 0.027 0.094 0.300 N1 C1 #1 C2 10 37 37 0 122.535 4.617 0.028 0.096 0.300 C6 C1 #1 N1 37 37 10 0 119.965 2.047 0.031 0.047 0.300 N1 C1 #1 C6 10 37 37 0 119.965 2.047 0.028 0.043 0.300 C1 C2 #2 C3 37 37 37 0 121.439 1.462 0.027 -0.041 -0.411 C3 C2 #2 C1 37 37 37 0 121.439 1.462 0.030 -0.045 -0.411 C1 C2 #2 H1 37 37 5 0 121.564 0.993 0.027 0.017 0.250 H1 C2 #2 C1 5 37 37 0 121.564 0.993 0.002 0.002 0.279 C3 C2 #2 H1 37 37 5 0 116.997 -3.574 0.030 -0.067 0.250 H1 C2 #2 C3 5 37 37 0 116.997 -3.574 0.002 -0.006 0.279 C2 C3 #3 C4 37 37 37 0 120.371 0.394 0.030 -0.012 -0.411 C4 C3 #3 C2 37 37 37 0 120.371 0.394 0.022 -0.009 -0.411 C2 C3 #3 H2 37 37 5 0 117.907 -2.664 0.030 -0.050 0.250 H2 C3 #3 C2 5 37 37 0 117.907 -2.664 0.002 -0.005 0.279 C4 C3 #3 H2 37 37 5 0 121.722 1.151 0.022 0.016 0.250 H2 C3 #3 C4 5 37 37 0 121.722 1.151 0.002 0.002 0.279 C3 C4 #4 C5 37 37 37 0 118.859 -1.118 0.022 0.025 -0.411 C5 C4 #4 C3 37 37 37 0 118.859 -1.118 0.023 0.027 -0.411 C3 C4 #4 C7 37 37 3 1 122.487 8.012 0.022 0.096 0.217 C7 C4 #4 C3 3 37 37 1 122.487 8.012 0.036 0.129 0.179 C5 C4 #4 C7 37 37 3 1 118.654 4.179 0.023 0.054 0.217 C7 C4 #4 C5 3 37 37 1 118.654 4.179 0.036 0.067 0.179 C4 C5 #5 C6 37 37 37 0 120.500 0.524 0.023 -0.013 -0.411 C6 C5 #5 C4 37 37 37 0 120.500 0.524 0.027 -0.015 -0.411 C4 C5 #5 H3 37 37 5 0 120.275 -0.296 0.023 -0.004 0.250 H3 C5 #5 C4 5 37 37 0 120.275 -0.296 0.005 -0.001 0.279 C6 C5 #5 H3 37 37 5 0 119.224 -1.347 0.027 -0.023 0.250 H3 C5 #5 C6 5 37 37 0 119.224 -1.347 0.005 -0.005 0.279 C1 C6 #6 C5 37 37 37 0 121.334 1.357 0.031 -0.043 -0.411 C5 C6 #6 C1 37 37 37 0 121.334 1.357 0.027 -0.038 -0.411 C1 C6 #6 H4 37 37 5 0 121.048 0.477 0.031 0.009 0.250 H4 C6 #6 C1 5 37 37 0 121.048 0.477 0.003 0.001 0.279 C5 C6 #6 H4 37 37 5 0 117.610 -2.961 0.027 -0.050 0.250 H4 C6 #6 C5 5 37 37 0 117.610 -2.961 0.003 -0.007 0.279 C4 C7 #7 O1 37 3 7 2 119.814 -0.154 0.036 0.000 0.007 O1 C7 #7 C4 7 3 37 2 119.814 -0.154 0.007 -0.002 0.707 C4 C7 #7 C8 37 3 1 2 118.995 3.804 0.036 0.071 0.207 C8 C7 #7 C4 1 3 37 2 118.995 3.804 0.014 0.030 0.217 O1 C7 #7 C8 7 3 1 0 121.190 -3.220 0.007 -0.051 0.856 C8 C7 #7 O1 1 3 7 0 121.190 -3.220 0.014 -0.018 0.154 C7 C8 #9 H5 3 1 5 0 110.362 1.977 0.014 0.011 0.157 H5 C8 #9 C7 5 1 3 0 110.362 1.977 0.000 0.000 0.115 C7 C8 #9 H6 3 1 5 0 109.148 0.763 0.014 0.004 0.157 H6 C8 #9 C7 5 1 3 0 109.148 0.763 0.002 0.000 0.115 C7 C8 #9 H7 3 1 5 0 110.211 1.826 0.014 0.010 0.157 H7 C8 #9 C7 5 1 3 0 110.211 1.826 0.000 0.000 0.115 H5 C8 #9 H6 5 1 5 0 107.890 -0.946 0.000 0.000 0.115 H6 C8 #9 H5 5 1 5 0 107.890 -0.946 0.002 0.000 0.115 H5 C8 #9 H7 5 1 5 0 110.968 2.132 0.000 0.000 0.115 H7 C8 #9 H5 5 1 5 0 110.968 2.132 0.000 0.000 0.115 H6 C8 #9 H7 5 1 5 0 108.187 -0.649 0.002 0.000 0.115 H7 C8 #9 H6 5 1 5 0 108.187 -0.649 0.000 0.000 0.115 C1 N1 #10 O2 37 10 6 0 115.227 3.751 0.028 0.078 0.300 O2 N1 #10 C1 6 10 37 0 115.227 3.751 0.006 0.018 0.300 C1 N1 #10 C9 37 10 3 0 128.030 9.434 0.028 0.196 0.300 C9 N1 #10 C1 3 10 37 0 128.030 9.434 0.021 0.152 0.300 O2 N1 #10 C9 6 10 3 0 116.291 6.158 0.006 0.051 0.513 C9 N1 #10 O2 3 10 6 0 116.291 6.158 0.021 0.164 0.497 N1 O2 #11 H8 10 6 21 0 100.841 1.153 0.006 0.008 0.419 H8 O2 #11 N1 21 6 10 0 100.841 1.153 0.003 0.002 0.158 N1 C9 #12 O3 10 3 7 0 126.027 -1.125 0.021 -0.021 0.353 O3 C9 #12 N1 7 3 10 0 126.027 -1.125 0.009 -0.020 0.771 N1 C9 #12 C10 10 3 1 0 114.710 1.975 0.021 0.077 0.732 C10 C9 #12 N1 1 3 10 0 114.710 1.975 0.020 0.022 0.223 O3 C9 #12 C10 7 3 1 0 119.260 -5.150 0.009 -0.101 0.856 C10 C9 #12 O3 1 3 7 0 119.260 -5.150 0.020 -0.040 0.154 C9 C10 #14 H9 3 1 5 0 110.232 1.847 0.020 0.015 0.157 H9 C10 #14 C9 5 1 3 0 110.232 1.847 0.000 0.000 0.115 C9 C10 #14 H10 3 1 5 0 110.190 1.805 0.020 0.014 0.157 H10 C10 #14 C9 5 1 3 0 110.190 1.805 0.000 0.000 0.115 C9 C10 #14 H11 3 1 5 0 109.415 1.030 0.020 0.008 0.157 H11 C10 #14 C9 5 1 3 0 109.415 1.030 0.001 0.000 0.115 H9 C10 #14 H10 5 1 5 0 110.456 1.620 0.000 0.000 0.115 H10 C10 #14 H9 5 1 5 0 110.456 1.620 0.000 0.000 0.115 H9 C10 #14 H11 5 1 5 0 108.246 -0.590 0.000 0.000 0.115 H11 C10 #14 H9 5 1 5 0 108.246 -0.590 0.001 0.000 0.115 H10 C10 #14 H11 5 1 5 0 108.247 -0.589 0.000 0.000 0.115 H11 C10 #14 H10 5 1 5 0 108.247 -0.589 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1188 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N1 #10 37 37 37 10 0.435 0.000 0.035 C2 C1 N1 C6 #6 37 37 10 37 -0.457 0.000 0.035 C6 C1 N1 C2 #2 37 37 10 37 0.445 0.000 0.035 C1 C2 C3 H1 #15 37 37 37 5 -0.332 0.000 0.015 C1 C2 H1 C3 #3 37 37 5 37 0.333 0.000 0.015 C3 C2 H1 C1 #1 37 37 5 37 -0.318 0.000 0.015 C2 C3 C4 H2 #16 37 37 37 5 -0.125 0.000 0.015 C2 C3 H2 C4 #4 37 37 5 37 0.122 0.000 0.015 C4 C3 H2 C2 #2 37 37 5 37 -0.127 0.000 0.015 C3 C4 C5 C7 #7 37 37 37 3 -0.083 0.000 0.027 C3 C4 C7 C5 #5 37 37 3 37 0.086 0.000 0.027 C5 C4 C7 C3 #3 37 37 3 37 -0.083 0.000 0.027 C4 C5 C6 H3 #17 37 37 37 5 0.320 0.000 0.015 C4 C5 H3 C6 #6 37 37 5 37 -0.319 0.000 0.015 C6 C5 H3 C4 #4 37 37 5 37 0.316 0.000 0.015 C1 C6 C5 H4 #18 37 37 37 5 -0.885 0.000 0.015 C1 C6 H4 C5 #5 37 37 5 37 0.882 0.000 0.015 C5 C6 H4 C1 #1 37 37 5 37 -0.853 0.000 0.015 C4 C7 O1 C8 #9 37 3 7 1 -0.167 0.000 0.138 C4 C7 C8 O1 #8 37 3 1 7 0.165 0.000 0.138 O1 C7 C8 C4 #4 7 3 1 37 -0.169 0.000 0.138 C1 N1 O2 C9 #12 37 10 6 3 -6.345 -0.018 -0.020 C1 N1 C9 O2 #11 37 10 3 6 7.292 -0.023 -0.020 O2 N1 C9 C1 #1 6 10 3 37 -6.403 -0.018 -0.020 N1 C9 O3 C10 #14 10 3 7 1 -0.593 0.001 0.129 N1 C9 C10 O3 #13 10 3 1 7 0.528 0.001 0.129 O3 C9 C10 N1 #10 7 3 1 10 -0.550 0.001 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0546 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.019 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H2 37 37 37 5 0 179.877 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.057 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H3 37 37 37 5 0 179.690 0.000 0.000 7.000 0.000 C1 N1 #10 O2 #11 H8 37 10 6 21 0 -87.078 0.705 1.200 0.500 -1.000 C1 N1 #10 C9 #12 O3 37 10 3 7 0 6.369 0.074 0.000 6.000 0.000 C1 N1 #10 C9 #12 C10 37 10 3 1 0 -174.284 0.060 0.000 6.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 H4 37 37 37 5 0 178.968 0.002 0.000 7.000 0.000 C2 C1 #1 N1 #10 O2 37 37 10 6 0 179.506 0.000 0.000 6.000 0.000 C2 C1 #1 N1 #10 C9 37 37 10 3 0 -8.560 0.133 0.000 6.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.039 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 C7 37 37 37 3 0 179.941 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -0.038 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 N1 37 37 37 10 0 -179.523 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.076 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H3 37 37 37 5 0 -179.706 0.000 0.000 7.000 0.000 C3 C4 #4 C7 #7 O1 37 37 3 7 1 -176.604 0.008 0.000 2.256 0.000 C3 C4 #4 C7 #7 C8 37 37 3 1 1 3.206 0.008 0.000 2.428 0.000 C4 C3 #3 C2 #2 H1 37 37 37 5 0 -179.609 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H4 37 37 37 5 0 -178.944 0.002 0.000 7.000 0.000 C4 C7 #7 C8 #9 H5 37 3 1 5 2 58.329 0.000 0.000 0.000 0.056 C4 C7 #7 C8 #9 H6 37 3 1 5 2 176.735 0.000 0.000 0.000 0.056 C4 C7 #7 C8 #9 H7 37 3 1 5 2 -64.585 0.001 0.000 0.000 0.056 C5 C4 #4 C3 #3 H2 37 37 37 5 0 -179.814 0.000 0.000 7.000 0.000 C5 C4 #4 C7 #7 O1 37 37 3 7 1 3.298 0.007 0.000 2.256 0.000 C5 C4 #4 C7 #7 C8 37 37 3 1 1 -176.892 0.007 0.000 2.428 0.000 C5 C6 #6 C1 #1 N1 37 37 37 10 0 179.499 0.001 0.000 7.000 0.000 C6 C1 #1 C2 #2 H1 37 37 37 5 0 179.572 0.000 0.000 7.000 0.000 C6 C1 #1 N1 #10 O2 37 37 10 6 0 0.033 0.000 0.000 6.000 0.000 C6 C1 #1 N1 #10 C9 37 37 10 3 0 171.967 0.117 0.000 6.000 0.000 C6 C5 #5 C4 #4 C7 37 37 37 3 0 -179.982 0.000 0.000 7.000 0.000 C7 C4 #4 C3 #3 H2 3 37 37 5 0 0.088 0.000 0.000 7.000 0.000 C7 C4 #4 C5 #5 H3 3 37 37 5 0 0.389 0.000 0.000 7.000 0.000 O1 C7 #7 C8 #9 H5 7 3 1 5 0 -121.864 -0.552 0.659 -1.407 0.308 O1 C7 #7 C8 #9 H6 7 3 1 5 0 -3.458 0.959 0.659 -1.407 0.308 O1 C7 #7 C8 #9 H7 7 3 1 5 0 115.222 -0.659 0.659 -1.407 0.308 N1 C1 #1 C2 #2 H1 10 37 37 5 0 0.087 0.000 0.000 7.000 0.000 N1 C1 #1 C6 #6 H4 10 37 37 5 0 -1.534 0.005 0.000 7.000 0.000 N1 C9 #12 C10 #14 H9 10 3 1 5 0 -60.222 0.214 -0.412 0.693 0.087 N1 C9 #12 C10 #14 H10 10 3 1 5 0 61.945 0.237 -0.412 0.693 0.087 N1 C9 #12 C10 #14 H11 10 3 1 5 0 -179.151 0.000 -0.412 0.693 0.087 O2 N1 #10 C9 #12 O3 6 10 3 7 0 178.230 0.008 1.107 8.631 -0.452 O2 N1 #10 C9 #12 C10 6 10 3 1 0 -2.423 0.439 -1.035 8.791 1.464 C9 N1 #10 O2 #11 H8 3 10 6 21 0 100.003 -0.654 0.529 0.000 -1.163 O3 C9 #12 C10 #14 H9 7 3 1 5 0 119.172 -0.596 0.659 -1.407 0.308 O3 C9 #12 C10 #14 H10 7 3 1 5 0 -118.660 -0.604 0.659 -1.407 0.308 O3 C9 #12 C10 #14 H11 7 3 1 5 0 0.244 0.967 0.659 -1.407 0.308 H1 C2 #2 C3 #3 H2 5 37 37 5 0 0.250 0.000 0.000 7.000 0.000 H3 C5 #5 C6 #6 H4 5 37 37 5 0 0.689 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.8925 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 57.184 30.026 56.914 -26.889 26.279 0.879 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.841 3.373 5.043 -1.670 0.869 4.193 0.068 C5 #5 C2 #2 2.780 4.162 6.075 -1.913 1.980 4.193 0.068 C6 #6 C3 #3 2.782 4.134 6.039 -1.905 1.978 4.193 0.068 C7 #7 C1 #1 4.333 -0.060 0.032 -0.092 3.748 4.095 0.067 C7 #7 C2 #2 3.816 -0.049 0.163 -0.212 -4.086 4.095 0.067 C7 #7 C6 #6 3.783 -0.043 0.181 -0.224 -4.121 4.095 0.067 O1 #8 C3 #3 3.630 -0.042 0.158 -0.200 5.787 3.916 0.061 O1 #8 C5 #5 2.779 1.847 2.962 -1.115 7.526 3.916 0.061 O1 #8 C6 #6 4.180 -0.053 0.026 -0.079 6.712 3.916 0.061 C8 #9 C2 #2 4.381 -0.057 0.026 -0.083 -0.686 4.075 0.067 C8 #9 C3 #3 2.977 1.444 2.458 -1.014 -0.753 4.075 0.067 C8 #9 C5 #5 3.852 -0.057 0.136 -0.192 -0.584 4.075 0.067 N1 #10 C3 #3 3.761 -0.047 0.175 -0.222 1.387 4.055 0.068 N1 #10 C4 #4 4.263 -0.062 0.036 -0.098 -0.939 4.055 0.068 N1 #10 C5 #5 3.740 -0.043 0.187 -0.230 1.395 4.055 0.068 O2 #11 C2 #2 3.714 -0.053 0.130 -0.183 4.323 3.936 0.063 O2 #11 C5 #5 4.128 -0.058 0.034 -0.092 5.192 3.936 0.063 O2 #11 C6 #6 2.729 2.457 3.790 -1.333 5.855 3.936 0.063 C9 #12 C2 #2 3.039 1.196 2.120 -0.923 -6.882 4.095 0.067 C9 #12 C3 #3 4.440 -0.055 0.023 -0.079 -6.312 4.095 0.067 C9 #12 C6 #6 3.769 -0.040 0.190 -0.230 -5.566 4.095 0.067 O3 #13 C1 #1 2.996 0.724 1.414 -0.690 -5.453 3.916 0.061 O3 #13 C2 #2 2.918 1.030 1.846 -0.817 9.565 3.916 0.061 O3 #13 C3 #3 4.258 -0.050 0.021 -0.070 6.591 3.916 0.061 O3 #13 C6 #6 4.382 -0.044 0.014 -0.058 6.407 3.916 0.061 O3 #13 O2 #11 3.557 -0.076 0.068 -0.144 17.142 3.526 0.076 C10 #14 C1 #1 3.822 -0.053 0.149 -0.202 0.459 4.075 0.067 C10 #14 C2 #2 4.529 -0.050 0.017 -0.067 -0.664 4.075 0.067 C10 #14 O2 #11 2.652 2.277 3.595 -1.318 -2.448 3.771 0.068 H1 #15 C4 #4 3.390 -0.003 0.099 -0.102 0.936 3.793 0.025 H1 #15 C5 #5 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025 H1 #15 C6 #6 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H1 #15 N1 #10 2.749 0.314 0.634 -0.320 -1.889 3.563 0.030 H1 #15 C9 #12 2.780 0.326 0.637 -0.311 10.016 3.633 0.027 H1 #15 O3 #13 2.239 1.666 2.515 -0.849 -12.403 3.280 0.036 H2 #16 C1 #1 3.411 -0.006 0.092 -0.098 1.263 3.793 0.025 H2 #16 C5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H2 #16 C6 #6 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025 H2 #16 C7 #7 2.789 0.311 0.615 -0.304 5.563 3.633 0.027 H2 #16 C8 #9 2.639 0.583 1.001 -0.418 1.130 3.599 0.028 H2 #16 H1 #15 2.406 0.103 0.272 -0.169 2.282 2.970 0.022 H3 #17 C1 #1 3.423 -0.007 0.089 -0.096 1.259 3.793 0.025 H3 #17 C2 #2 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 H3 #17 C3 #3 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H3 #17 C7 #7 2.688 0.510 0.896 -0.386 5.769 3.633 0.027 H3 #17 O1 #8 2.469 0.537 0.993 -0.455 -11.272 3.280 0.036 H4 #18 C2 #2 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H4 #18 C3 #3 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025 H4 #18 C4 #4 3.396 -0.004 0.097 -0.101 0.934 3.793 0.025 H4 #18 N1 #10 2.693 0.418 0.782 -0.364 -1.927 3.563 0.030 H4 #18 O2 #11 2.373 1.006 1.630 -0.624 -8.952 3.325 0.035 H4 #18 H3 #17 2.437 0.080 0.236 -0.156 2.254 2.970 0.022 H5 #19 C3 #3 2.939 0.243 0.500 -0.257 0.000 3.793 0.025 H5 #19 C4 #4 2.857 0.361 0.669 -0.308 0.000 3.793 0.025 H5 #19 O1 #8 3.108 -0.031 0.071 -0.103 0.000 3.280 0.036 H5 #19 H2 #16 2.439 0.079 0.234 -0.155 0.000 2.970 0.022 H6 #20 C3 #3 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H6 #20 C4 #4 3.489 -0.015 0.070 -0.085 0.000 3.793 0.025 H6 #20 O1 #8 2.503 0.446 0.863 -0.417 0.000 3.280 0.036 H7 #21 C3 #3 2.981 0.195 0.430 -0.234 0.000 3.793 0.025 H7 #21 C4 #4 2.899 0.296 0.576 -0.280 0.000 3.793 0.025 H7 #21 O1 #8 3.071 -0.028 0.083 -0.111 0.000 3.280 0.036 H7 #21 H2 #16 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H8 #22 C1 #1 2.705 0.208 0.486 -0.278 4.231 3.403 0.031 H8 #22 C6 #6 2.933 0.030 0.195 -0.165 -6.678 3.403 0.031 H8 #22 C9 #12 2.792 0.058 0.252 -0.194 19.945 3.299 0.033 H8 #22 C10 #14 3.013 -0.020 0.094 -0.114 2.645 3.276 0.033 H8 #22 H4 #18 2.539 -0.009 0.069 -0.078 7.695 2.792 0.021 H9 #23 N1 #10 2.733 0.341 0.672 -0.331 0.000 3.563 0.030 H9 #23 O2 #11 2.613 0.281 0.618 -0.337 0.000 3.325 0.035 H9 #23 O3 #13 3.081 -0.029 0.080 -0.109 0.000 3.280 0.036 H9 #23 H8 #22 2.630 -0.017 0.045 -0.062 0.000 2.792 0.021 H10 #24 N1 #10 2.745 0.320 0.643 -0.322 0.000 3.563 0.030 H10 #24 O2 #11 2.600 0.304 0.651 -0.348 0.000 3.325 0.035 H10 #24 O3 #13 3.077 -0.029 0.081 -0.110 0.000 3.280 0.036 H11 #25 N1 #10 3.362 -0.025 0.062 -0.087 0.000 3.563 0.030 H11 #25 O3 #13 2.478 0.511 0.956 -0.444 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (+)-(R)-ALPHA-METHYLBENZYLAMMONIUM (+)-(1R,8S,9R)-BICYCLO(6 981051412 New Structure Name/Conformational Index: FEMGEJ RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2CM O2 #2 O2CM C1 #3 CR3R C2 #4 C=C C3 #5 C=C C4 #6 CR C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 CR3R C9 #11 CR3R C10 #12 CO2M H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC H9 #18 HC H10 #19 HC H11 #20 HC H12 #21 HC H13 #22 HC H14 #23 HC H15 #24 HC H16 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 C1 #3 22 C2 #4 2 C3 #5 2 C4 #6 1 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 22 C9 #11 22 C10 #12 41 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 H9 #18 5 H10 #19 5 H11 #20 5 H12 #21 5 H13 #22 5 H14 #23 5 H15 #24 5 H16 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 -0.500 O2 #2 -0.500 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.000 H16 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.900 O2 #2 -0.900 C1 #3 -0.060 C2 #4 -0.190 C3 #5 -0.288 C4 #6 0.138 C5 #7 0.000 C6 #8 0.000 C7 #9 0.095 C8 #10 -0.195 C9 #11 -0.247 C10 #12 0.947 H4 #13 0.100 H5 #14 0.150 H6 #15 0.150 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.100 H16 #25 0.100 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 19.89069 Bond Stretching 1.71181 Angle Bending 11.72212 Out-of-Plane Bending 0.00557 Stretch-Bend -0.68572 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -3.99485 Total Torsion -3.99485 Nonbonded vdW Repulsion 33.27144 vdW Attraction -22.29275 Net vdW 10.97870 Electrostatic 0.15305 RMS gradient = 2.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C10 #12 32 41 0 1.271 1.261 0.010 0.071 9.756 O2 #2 C10 #12 32 41 0 1.271 1.261 0.010 0.071 9.756 C1 #3 C2 #4 22 2 0 1.467 1.448 0.019 0.121 4.926 C1 #3 C8 #10 22 22 0 1.504 1.499 0.005 0.007 3.969 C1 #3 C9 #11 22 22 0 1.527 1.499 0.028 0.211 3.969 C1 #3 H4 #13 22 5 0 1.088 1.082 0.006 0.011 5.191 C2 #4 C3 #5 2 2 0 1.342 1.333 0.009 0.060 9.505 C2 #4 H5 #14 2 5 0 1.091 1.083 0.008 0.025 5.170 C3 #5 C4 #6 2 1 0 1.503 1.482 0.021 0.142 4.539 C3 #5 H6 #15 2 5 0 1.090 1.083 0.007 0.019 5.170 C4 #6 C5 #7 1 1 0 1.529 1.508 0.021 0.133 4.258 C4 #6 H7 #16 1 5 0 1.098 1.093 0.005 0.010 4.766 C4 #6 H8 #17 1 5 0 1.098 1.093 0.005 0.007 4.766 C5 #7 C6 #8 1 1 0 1.534 1.508 0.026 0.190 4.258 C5 #7 H9 #18 1 5 0 1.098 1.093 0.005 0.010 4.766 C5 #7 H10 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #8 C7 #9 1 1 0 1.527 1.508 0.019 0.107 4.258 C6 #8 H11 #20 1 5 0 1.098 1.093 0.005 0.008 4.766 C6 #8 H12 #21 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #9 C8 #10 1 22 0 1.493 1.482 0.011 0.036 4.286 C7 #9 H13 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #9 H14 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #10 C9 #11 22 22 0 1.515 1.499 0.016 0.067 3.969 C8 #10 H15 #24 22 5 0 1.087 1.082 0.005 0.009 5.191 C9 #11 C10 #12 22 41 0 1.474 1.441 0.033 0.382 5.071 C9 #11 H16 #25 22 5 0 1.084 1.082 0.002 0.001 5.191 TOTAL BOND STRAIN ENERGY = 1.7118 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #3 C8 2 22 22 0 123.091 118.260 4.831 0.435 0.880 C2 C1 #3 C9 2 22 22 0 116.178 118.260 -2.082 0.085 0.880 C2 C1 #3 H4 2 22 5 0 113.720 115.869 -2.149 0.059 0.573 C8 C1 #3 C9 22 22 22 3 59.957 60.000 -0.043 0.000 0.171 C8 C1 #3 H4 22 22 5 0 116.885 117.875 -0.990 0.013 0.583 C9 C1 #3 H4 22 22 5 0 116.309 117.875 -1.566 0.032 0.583 C1 C2 #4 C3 22 2 2 0 130.868 126.820 4.048 0.282 0.809 C1 C2 #4 H5 22 2 5 0 112.828 120.000 -7.172 0.632 0.534 C3 C2 #4 H5 2 2 5 0 116.302 121.004 -4.702 0.268 0.535 C2 C3 #5 C4 2 2 1 0 131.429 122.141 9.288 1.189 0.672 C2 C3 #5 H6 2 2 5 0 115.567 121.004 -5.437 0.360 0.535 C4 C3 #5 H6 1 2 5 0 113.004 120.108 -7.104 0.518 0.446 C3 C4 #6 C5 2 1 1 0 120.537 109.445 11.092 1.831 0.736 C3 C4 #6 H7 2 1 5 0 106.044 110.292 -4.248 0.257 0.632 C3 C4 #6 H8 2 1 5 0 107.814 110.292 -2.478 0.087 0.632 C5 C4 #6 H7 1 1 5 0 107.081 110.549 -3.468 0.172 0.636 C5 C4 #6 H8 1 1 5 0 108.661 110.549 -1.888 0.050 0.636 H7 C4 #6 H8 5 1 5 0 105.782 108.836 -3.054 0.108 0.516 C4 C5 #7 C6 1 1 1 0 115.058 109.608 5.450 0.533 0.851 C4 C5 #7 H9 1 1 5 0 107.518 110.549 -3.031 0.131 0.636 C4 C5 #7 H10 1 1 5 0 110.706 110.549 0.157 0.000 0.636 C6 C5 #7 H9 1 1 5 0 106.759 110.549 -3.790 0.206 0.636 C6 C5 #7 H10 1 1 5 0 110.953 110.549 0.404 0.002 0.636 H9 C5 #7 H10 5 1 5 0 105.231 108.836 -3.605 0.151 0.516 C5 C6 #8 C7 1 1 1 0 115.565 109.608 5.957 0.634 0.851 C5 C6 #8 H11 1 1 5 0 107.663 110.549 -2.886 0.118 0.636 C5 C6 #8 H12 1 1 5 0 109.474 110.549 -1.075 0.016 0.636 C7 C6 #8 H11 1 1 5 0 108.716 110.549 -1.833 0.047 0.636 C7 C6 #8 H12 1 1 5 0 108.780 110.549 -1.769 0.044 0.636 H11 C6 #8 H12 5 1 5 0 106.240 108.836 -2.596 0.078 0.516 C6 C7 #9 C8 1 1 22 0 111.262 110.125 1.137 0.028 1.001 C6 C7 #9 H13 1 1 5 0 110.196 110.549 -0.353 0.002 0.636 C6 C7 #9 H14 1 1 5 0 108.737 110.549 -1.812 0.046 0.636 C8 C7 #9 H13 22 1 5 0 111.974 110.380 1.594 0.034 0.618 C8 C7 #9 H14 22 1 5 0 108.707 110.380 -1.673 0.038 0.618 H13 C7 #9 H14 5 1 5 0 105.757 108.836 -3.079 0.110 0.516 C1 C8 #10 C7 22 22 1 0 121.444 118.246 3.198 0.191 0.871 C1 C8 #10 C9 22 22 22 3 60.777 60.000 0.777 0.002 0.171 C1 C8 #10 H15 22 22 5 0 117.630 117.875 -0.245 0.001 0.583 C7 C8 #10 C9 1 22 22 0 120.990 118.246 2.744 0.141 0.871 C7 C8 #10 H15 1 22 5 0 111.469 111.788 -0.319 0.001 0.604 C9 C8 #10 H15 22 22 5 0 116.078 117.875 -1.797 0.042 0.583 C1 C9 #11 C8 22 22 22 3 59.266 60.000 -0.734 0.002 0.171 C1 C9 #11 C10 22 22 41 0 117.757 118.045 -0.288 0.002 0.886 C1 C9 #11 H16 22 22 5 0 117.491 117.875 -0.384 0.002 0.583 C8 C9 #11 C10 22 22 41 0 118.924 118.045 0.879 0.015 0.886 C8 C9 #11 H16 22 22 5 0 116.454 117.875 -1.421 0.026 0.583 C10 C9 #11 H16 41 22 5 0 115.447 122.000 -6.553 0.511 0.519 O1 C10 #12 O2 32 41 32 0 125.160 130.600 -5.440 0.795 1.181 O1 C10 #12 C9 32 41 22 0 117.520 122.748 -5.228 0.670 1.079 O2 C10 #12 C9 32 41 22 0 117.315 122.748 -5.433 0.725 1.079 TOTAL ANGLE STRAIN ENERGY = 11.7221 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #3 C8 2 22 22 0 123.091 4.831 0.019 0.068 0.300 C8 C1 #3 C2 22 22 2 0 123.091 4.831 0.005 0.018 0.300 C2 C1 #3 C9 2 22 22 0 116.178 -2.082 0.019 -0.029 0.300 C9 C1 #3 C2 22 22 2 0 116.178 -2.082 0.028 -0.044 0.300 C2 C1 #3 H4 2 22 5 0 113.720 -2.149 0.019 -0.030 0.300 H4 C1 #3 C2 5 22 2 0 113.720 -2.149 0.006 -0.003 0.100 C8 C1 #3 H4 22 22 5 0 116.885 -0.990 0.005 -0.001 0.108 H4 C1 #3 C8 5 22 22 0 116.885 -0.990 0.006 -0.002 0.181 C9 C1 #3 H4 22 22 5 0 116.309 -1.566 0.028 -0.012 0.108 H4 C1 #3 C9 5 22 22 0 116.309 -1.566 0.006 -0.004 0.181 C1 C2 #4 C3 22 2 2 0 130.868 4.048 0.019 0.057 0.300 C3 C2 #4 C1 2 2 22 0 130.868 4.048 0.009 0.029 0.300 C1 C2 #4 H5 22 2 5 0 112.828 -7.172 0.019 -0.102 0.300 H5 C2 #4 C1 5 2 22 0 112.828 -7.172 0.008 -0.015 0.100 C3 C2 #4 H5 2 2 5 0 116.302 -4.702 0.009 -0.023 0.207 H5 C2 #4 C3 5 2 2 0 116.302 -4.702 0.008 -0.015 0.157 C2 C3 #5 C4 2 2 1 0 131.429 9.288 0.009 0.046 0.207 C4 C3 #5 C2 1 2 2 0 131.429 9.288 0.021 0.101 0.203 C2 C3 #5 H6 2 2 5 0 115.567 -5.437 0.009 -0.027 0.207 H6 C3 #5 C2 5 2 2 0 115.567 -5.437 0.007 -0.015 0.157 C4 C3 #5 H6 1 2 5 0 113.004 -7.104 0.021 -0.082 0.215 H6 C3 #5 C4 5 2 1 0 113.004 -7.104 0.007 -0.016 0.128 C3 C4 #6 C5 2 1 1 0 120.537 11.092 0.021 0.117 0.197 C5 C4 #6 C3 1 1 2 0 120.537 11.092 0.021 0.081 0.136 C3 C4 #6 H7 2 1 5 0 106.044 -4.248 0.021 -0.053 0.234 H7 C4 #6 C3 5 1 2 0 106.044 -4.248 0.005 -0.005 0.088 C3 C4 #6 H8 2 1 5 0 107.814 -2.478 0.021 -0.031 0.234 H8 C4 #6 C3 5 1 2 0 107.814 -2.478 0.005 -0.002 0.088 C5 C4 #6 H7 1 1 5 0 107.081 -3.468 0.021 -0.042 0.227 H7 C4 #6 C5 5 1 1 0 107.081 -3.468 0.005 -0.003 0.070 C5 C4 #6 H8 1 1 5 0 108.661 -1.888 0.021 -0.023 0.227 H8 C4 #6 C5 5 1 1 0 108.661 -1.888 0.005 -0.001 0.070 H7 C4 #6 H8 5 1 5 0 105.782 -3.054 0.005 -0.005 0.115 H8 C4 #6 H7 5 1 5 0 105.782 -3.054 0.005 -0.004 0.115 C4 C5 #7 C6 1 1 1 0 115.058 5.450 0.021 0.060 0.206 C6 C5 #7 C4 1 1 1 0 115.058 5.450 0.026 0.072 0.206 C4 C5 #7 H9 1 1 5 0 107.518 -3.031 0.021 -0.037 0.227 H9 C5 #7 C4 5 1 1 0 107.518 -3.031 0.005 -0.003 0.070 C4 C5 #7 H10 1 1 5 0 110.706 0.157 0.021 0.002 0.227 H10 C5 #7 C4 5 1 1 0 110.706 0.157 0.003 0.000 0.070 C6 C5 #7 H9 1 1 5 0 106.759 -3.790 0.026 -0.055 0.227 H9 C5 #7 C6 5 1 1 0 106.759 -3.790 0.005 -0.004 0.070 C6 C5 #7 H10 1 1 5 0 110.953 0.404 0.026 0.006 0.227 H10 C5 #7 C6 5 1 1 0 110.953 0.404 0.003 0.000 0.070 H9 C5 #7 H10 5 1 5 0 105.231 -3.605 0.005 -0.006 0.115 H10 C5 #7 H9 5 1 5 0 105.231 -3.605 0.003 -0.003 0.115 C5 C6 #8 C7 1 1 1 0 115.565 5.957 0.026 0.079 0.206 C7 C6 #8 C5 1 1 1 0 115.565 5.957 0.019 0.059 0.206 C5 C6 #8 H11 1 1 5 0 107.663 -2.886 0.026 -0.042 0.227 H11 C6 #8 C5 5 1 1 0 107.663 -2.886 0.005 -0.002 0.070 C5 C6 #8 H12 1 1 5 0 109.474 -1.075 0.026 -0.016 0.227 H12 C6 #8 C5 5 1 1 0 109.474 -1.075 0.004 -0.001 0.070 C7 C6 #8 H11 1 1 5 0 108.716 -1.833 0.019 -0.020 0.227 H11 C6 #8 C7 5 1 1 0 108.716 -1.833 0.005 -0.002 0.070 C7 C6 #8 H12 1 1 5 0 108.780 -1.769 0.019 -0.019 0.227 H12 C6 #8 C7 5 1 1 0 108.780 -1.769 0.004 -0.001 0.070 H11 C6 #8 H12 5 1 5 0 106.240 -2.596 0.005 -0.004 0.115 H12 C6 #8 H11 5 1 5 0 106.240 -2.596 0.004 -0.003 0.115 C6 C7 #9 C8 1 1 22 0 111.262 1.137 0.019 0.016 0.300 C8 C7 #9 C6 22 1 1 0 111.262 1.137 0.011 0.009 0.300 C6 C7 #9 H13 1 1 5 0 110.196 -0.353 0.019 -0.004 0.227 H13 C7 #9 C6 5 1 1 0 110.196 -0.353 0.003 0.000 0.070 C6 C7 #9 H14 1 1 5 0 108.737 -1.812 0.019 -0.020 0.227 H14 C7 #9 C6 5 1 1 0 108.737 -1.812 0.004 -0.001 0.070 C8 C7 #9 H13 22 1 5 0 111.974 1.594 0.011 0.012 0.267 H13 C7 #9 C8 5 1 22 0 111.974 1.594 0.003 0.001 0.055 C8 C7 #9 H14 22 1 5 0 108.707 -1.673 0.011 -0.012 0.267 H14 C7 #9 C8 5 1 22 0 108.707 -1.673 0.004 -0.001 0.055 H13 C7 #9 H14 5 1 5 0 105.757 -3.079 0.003 -0.003 0.115 H14 C7 #9 H13 5 1 5 0 105.757 -3.079 0.004 -0.003 0.115 C1 C8 #10 C7 22 22 1 0 121.444 3.198 0.005 0.002 0.039 C7 C8 #10 C1 1 22 22 0 121.444 3.198 0.011 0.017 0.199 C1 C8 #10 H15 22 22 5 0 117.630 -0.245 0.005 0.000 0.108 H15 C8 #10 C1 5 22 22 0 117.630 -0.245 0.005 -0.001 0.181 C7 C8 #10 C9 1 22 22 0 120.990 2.744 0.011 0.015 0.199 C9 C8 #10 C7 22 22 1 0 120.990 2.744 0.016 0.004 0.039 C7 C8 #10 H15 1 22 5 0 111.469 -0.319 0.011 -0.001 0.067 H15 C8 #10 C7 5 22 1 0 111.469 -0.319 0.005 -0.001 0.174 C9 C8 #10 H15 22 22 5 0 116.078 -1.797 0.016 -0.008 0.108 H15 C8 #10 C9 5 22 22 0 116.078 -1.797 0.005 -0.004 0.181 C1 C9 #11 C10 22 22 41 0 117.757 -0.288 0.028 -0.006 0.300 C10 C9 #11 C1 41 22 22 0 117.757 -0.288 0.033 -0.007 0.300 C1 C9 #11 H16 22 22 5 0 117.491 -0.384 0.028 -0.003 0.108 H16 C9 #11 C1 5 22 22 0 117.491 -0.384 0.002 0.000 0.181 C8 C9 #11 C10 22 22 41 0 118.924 0.879 0.016 0.010 0.300 C10 C9 #11 C8 41 22 22 0 118.924 0.879 0.033 0.022 0.300 C8 C9 #11 H16 22 22 5 0 116.454 -1.421 0.016 -0.006 0.108 H16 C9 #11 C8 5 22 22 0 116.454 -1.421 0.002 -0.001 0.181 C10 C9 #11 H16 41 22 5 0 115.447 -6.553 0.033 -0.165 0.300 H16 C9 #11 C10 5 22 41 0 115.447 -6.553 0.002 -0.003 0.100 O1 C10 #12 O2 32 41 32 0 125.160 -5.440 0.010 -0.090 0.652 O2 C10 #12 O1 32 41 32 0 125.160 -5.440 0.010 -0.090 0.652 O1 C10 #12 C9 32 41 22 0 117.520 -5.228 0.010 -0.040 0.300 C9 C10 #12 O1 22 41 32 0 117.520 -5.228 0.033 -0.132 0.300 O2 C10 #12 C9 32 41 22 0 117.315 -5.433 0.010 -0.041 0.300 C9 C10 #12 O2 22 41 32 0 117.315 -5.433 0.033 -0.137 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6857 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 C3 H5 #14 22 2 2 5 0.545 0.000 0.020 C1 C2 H5 C3 #5 22 2 5 2 -0.447 0.000 0.020 C3 C2 H5 C1 #3 2 2 5 22 0.459 0.000 0.020 C2 C3 C4 H6 #15 2 2 1 5 0.074 0.000 0.013 C2 C3 H6 C4 #6 2 2 5 1 -0.061 0.000 0.013 C4 C3 H6 C2 #4 1 2 5 2 0.060 0.000 0.013 O1 C10 O2 C9 #11 32 41 32 22 0.703 0.002 0.180 O1 C10 C9 O2 #2 32 41 22 32 -0.648 0.002 0.180 O2 C10 C9 O1 #1 32 41 22 32 0.647 0.002 0.180 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0056 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C10 #12 C9 #11 C1 32 41 22 22 0 -121.988 0.000 0.000 0.000 0.000 O1 C10 #12 C9 #11 C8 32 41 22 22 0 -53.642 0.000 0.000 0.000 0.000 O1 C10 #12 C9 #11 H16 32 41 22 5 0 92.108 0.000 0.000 0.000 0.000 O2 C10 #12 C9 #11 C1 32 41 22 22 0 58.741 0.000 0.000 0.000 0.000 O2 C10 #12 C9 #11 C8 32 41 22 22 0 127.087 0.000 0.000 0.000 0.000 O2 C10 #12 C9 #11 H16 32 41 22 5 0 -87.163 0.000 0.000 0.000 0.000 C1 C2 #4 C3 #5 C4 22 2 2 1 0 0.116 0.000 0.000 12.000 0.000 C1 C2 #4 C3 #5 H6 22 2 2 5 0 -179.802 0.000 0.000 12.000 0.000 C1 C8 #10 C7 #9 C6 22 22 1 1 0 84.600 0.085 0.000 0.000 0.236 C1 C8 #10 C7 #9 H13 22 22 1 5 0 -39.213 0.063 0.000 0.000 0.236 C1 C8 #10 C7 #9 H14 22 22 1 5 0 -155.686 0.083 0.000 0.000 0.236 C1 C8 #10 C9 #11 C10 22 22 22 41 0 -106.888 0.209 0.000 0.000 0.236 C1 C8 #10 C9 #11 H16 22 22 22 5 0 107.698 0.212 0.000 0.000 0.236 C1 C9 #11 C8 #10 C7 22 22 22 1 0 -111.179 0.224 0.000 0.000 0.236 C1 C9 #11 C8 #10 H15 22 22 22 5 0 108.532 0.215 0.000 0.000 0.236 C2 C1 #3 C8 #10 C7 2 22 22 1 0 7.075 0.228 0.000 0.000 0.236 C2 C1 #3 C8 #10 C9 2 22 22 22 0 -103.379 0.194 0.000 0.000 0.236 C2 C1 #3 C8 #10 H15 2 22 22 5 0 150.616 0.114 0.000 0.000 0.236 C2 C1 #3 C9 #11 C8 2 22 22 22 0 114.739 0.232 0.000 0.000 0.236 C2 C1 #3 C9 #11 C10 2 22 22 41 0 -136.420 0.195 0.000 0.000 0.236 C2 C1 #3 C9 #11 H16 2 22 22 5 0 8.786 0.224 0.000 0.000 0.236 C2 C3 #5 C4 #6 C5 2 2 1 1 0 -0.141 -1.124 -0.494 0.274 -0.630 C2 C3 #5 C4 #6 H7 2 2 1 5 0 -121.775 -0.712 0.501 -0.410 -0.535 C2 C3 #5 C4 #6 H8 2 2 1 5 0 125.292 -0.692 0.501 -0.410 -0.535 C3 C2 #4 C1 #3 C8 2 2 22 22 0 -52.755 0.000 0.000 0.000 0.000 C3 C2 #4 C1 #3 C9 2 2 22 22 0 -122.542 0.000 0.000 0.000 0.000 C3 C2 #4 C1 #3 H4 2 2 22 5 0 98.395 0.000 0.000 0.000 0.000 C3 C4 #6 C5 #7 C6 2 1 1 1 0 77.963 0.361 -0.295 0.438 0.584 C3 C4 #6 C5 #7 H9 2 1 1 5 0 -163.263 -0.001 0.321 -0.411 0.144 C3 C4 #6 C5 #7 H10 2 1 1 5 0 -48.818 0.045 0.321 -0.411 0.144 C4 C3 #5 C2 #4 H5 1 2 2 5 0 179.509 0.001 0.000 12.000 0.000 C4 C5 #7 C6 #8 C7 1 1 1 1 0 -60.090 0.589 0.103 0.681 0.332 C4 C5 #7 C6 #8 H11 1 1 1 5 0 178.200 0.000 0.639 -0.630 0.264 C4 C5 #7 C6 #8 H12 1 1 1 5 0 63.119 -0.035 0.639 -0.630 0.264 C5 C4 #6 C3 #5 H6 1 1 2 5 0 179.779 0.000 0.075 0.000 0.358 C5 C6 #8 C7 #9 C8 1 1 1 22 0 -50.927 0.017 0.000 0.000 0.300 C5 C6 #8 C7 #9 H13 1 1 1 5 0 73.890 -0.140 0.639 -0.630 0.264 C5 C6 #8 C7 #9 H14 1 1 1 5 0 -170.624 0.003 0.639 -0.630 0.264 C6 C5 #7 C4 #6 H7 1 1 1 5 0 -160.909 0.011 0.639 -0.630 0.264 C6 C5 #7 C4 #6 H8 1 1 1 5 0 -47.076 0.228 0.639 -0.630 0.264 C6 C7 #9 C8 #10 C9 1 1 22 22 0 157.125 0.075 0.000 0.000 0.236 C6 C7 #9 C8 #10 H15 1 1 22 5 0 -60.947 0.000 0.000 0.000 0.236 C7 C6 #8 C5 #7 H9 1 1 1 5 0 -179.287 0.000 0.639 -0.630 0.264 C7 C6 #8 C5 #7 H10 1 1 1 5 0 66.565 -0.076 0.639 -0.630 0.264 C7 C8 #10 C1 #3 C9 1 22 22 22 0 110.455 0.222 0.000 0.000 0.236 C7 C8 #10 C1 #3 H4 1 22 22 5 0 -143.236 0.159 0.000 0.000 0.236 C7 C8 #10 C9 #11 C10 1 22 22 41 0 141.933 0.166 0.000 0.000 0.236 C7 C8 #10 C9 #11 H16 1 22 22 5 0 -3.480 0.234 0.000 0.000 0.236 C8 C1 #3 C2 #4 H5 22 22 2 5 0 127.836 0.000 0.000 0.000 0.000 C8 C1 #3 C9 #11 C10 22 22 22 41 0 108.840 0.216 0.000 0.000 0.236 C8 C1 #3 C9 #11 H16 22 22 22 5 0 -105.954 0.205 0.000 0.000 0.236 C8 C7 #9 C6 #8 H11 22 1 1 5 0 70.217 0.021 0.000 0.000 0.300 C8 C7 #9 C6 #8 H12 22 1 1 5 0 -174.500 0.006 0.000 0.000 0.300 C8 C9 #11 C1 #3 H4 22 22 22 5 0 -107.265 0.211 0.000 0.000 0.236 C9 C1 #3 C2 #4 H5 22 22 2 5 0 58.049 0.000 0.000 0.000 0.000 C9 C1 #3 C8 #10 H15 22 22 22 5 0 -106.005 0.206 0.000 0.000 0.236 C9 C8 #10 C1 #3 H4 22 22 22 5 0 106.309 0.207 0.000 0.000 0.236 C9 C8 #10 C7 #9 H13 22 22 1 5 0 33.313 0.098 0.000 0.000 0.236 C9 C8 #10 C7 #9 H14 22 22 1 5 0 -83.161 0.077 0.000 0.000 0.236 C10 C9 #11 C1 #3 H4 41 22 22 5 0 1.575 0.236 0.000 0.000 0.236 C10 C9 #11 C8 #10 H15 41 22 22 5 0 1.644 0.236 0.000 0.000 0.236 H4 C1 #3 C2 #4 H5 5 22 2 5 0 -81.014 0.000 0.000 0.000 0.000 H4 C1 #3 C8 #10 H15 5 22 22 5 0 0.304 0.236 0.000 0.000 0.236 H4 C1 #3 C9 #11 H16 5 22 22 5 0 146.781 0.138 0.000 0.000 0.236 H5 C2 #4 C3 #5 H6 5 2 2 5 0 -0.409 0.001 0.000 12.000 0.000 H6 C3 #5 C4 #6 H7 5 2 1 5 0 58.145 -0.564 -0.523 -0.228 0.208 H6 C3 #5 C4 #6 H8 5 2 1 5 0 -54.788 -0.561 -0.523 -0.228 0.208 H7 C4 #6 C5 #7 H9 5 1 1 5 0 -42.135 -0.313 0.284 -1.386 0.314 H7 C4 #6 C5 #7 H10 5 1 1 5 0 72.310 -1.041 0.284 -1.386 0.314 H8 C4 #6 C5 #7 H9 5 1 1 5 0 71.699 -1.034 0.284 -1.386 0.314 H8 C4 #6 C5 #7 H10 5 1 1 5 0 -173.856 -0.007 0.284 -1.386 0.314 H9 C5 #7 C6 #8 H11 5 1 1 5 0 59.003 -0.803 0.284 -1.386 0.314 H9 C5 #7 C6 #8 H12 5 1 1 5 0 -56.079 -0.730 0.284 -1.386 0.314 H10 C5 #7 C6 #8 H11 5 1 1 5 0 -55.145 -0.705 0.284 -1.386 0.314 H10 C5 #7 C6 #8 H12 5 1 1 5 0 -170.227 -0.018 0.284 -1.386 0.314 H11 C6 #8 C7 #9 H13 5 1 1 5 0 -164.966 -0.042 0.284 -1.386 0.314 H11 C6 #8 C7 #9 H14 5 1 1 5 0 -49.480 -0.543 0.284 -1.386 0.314 H12 C6 #8 C7 #9 H13 5 1 1 5 0 -49.683 -0.550 0.284 -1.386 0.314 H12 C6 #8 C7 #9 H14 5 1 1 5 0 65.803 -0.946 0.284 -1.386 0.314 H13 C7 #9 C8 #10 H15 5 1 22 5 0 175.241 0.004 0.000 0.000 0.236 H14 C7 #9 C8 #10 H15 5 1 22 5 0 58.767 0.000 0.000 0.000 0.236 H15 C8 #10 C9 #11 H16 5 22 22 5 0 -143.770 0.156 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = -3.9948 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 11.132 10.979 33.271 -22.293 0.153 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #3 O1 #1 3.521 -0.042 0.191 -0.233 3.766 3.823 0.068 C1 #3 O2 #2 3.031 0.473 1.089 -0.616 4.366 3.823 0.068 C2 #4 O2 #2 4.015 -0.064 0.053 -0.117 13.968 3.955 0.064 C4 #6 C1 #3 3.297 0.184 0.631 -0.447 -0.617 3.961 0.068 C5 #7 C1 #3 3.184 0.370 0.929 -0.559 0.000 3.961 0.068 C5 #7 C2 #4 3.184 0.581 1.240 -0.659 0.000 4.075 0.067 C6 #8 C1 #3 3.368 0.105 0.494 -0.389 0.000 3.961 0.068 C6 #8 C2 #4 3.665 -0.016 0.250 -0.266 0.000 4.075 0.067 C6 #8 C3 #5 3.393 0.178 0.616 -0.437 0.000 4.075 0.067 C7 #9 O1 #1 4.136 -0.056 0.023 -0.078 -6.782 3.795 0.069 C7 #9 C2 #4 3.088 0.904 1.706 -0.802 -1.433 4.075 0.067 C7 #9 C3 #5 3.285 0.346 0.885 -0.539 -2.726 4.075 0.067 C7 #9 C4 #6 3.159 0.384 0.950 -0.567 1.019 3.938 0.068 C8 #10 O1 #1 3.011 0.526 1.169 -0.643 14.281 3.823 0.068 C8 #10 O2 #2 3.553 -0.049 0.171 -0.220 12.131 3.823 0.068 C8 #10 C3 #5 3.331 0.294 0.806 -0.512 4.140 4.095 0.067 C8 #10 C4 #6 3.581 -0.023 0.238 -0.261 -2.464 3.961 0.068 C8 #10 C5 #7 2.979 1.016 1.873 -0.857 0.000 3.961 0.068 C9 #11 C3 #5 3.677 -0.014 0.256 -0.270 4.757 4.095 0.067 C9 #11 C4 #6 4.447 -0.048 0.015 -0.063 -2.521 3.961 0.068 C9 #11 C5 #7 4.245 -0.058 0.028 -0.086 0.000 3.961 0.068 C9 #11 C6 #8 3.887 -0.067 0.086 -0.153 0.000 3.961 0.068 C10 #12 C2 #4 3.756 -0.038 0.198 -0.235 -11.774 4.095 0.067 C10 #12 C7 #9 3.858 -0.066 0.095 -0.161 5.734 3.961 0.068 H4 #13 O1 #1 3.664 -0.028 0.012 -0.040 -8.047 3.368 0.034 H4 #13 O2 #2 2.869 0.050 0.245 -0.195 -10.237 3.368 0.034 H4 #13 C3 #5 3.172 0.060 0.217 -0.157 -2.228 3.793 0.025 H4 #13 C4 #6 3.829 -0.025 0.013 -0.037 1.183 3.599 0.028 H4 #13 C5 #7 3.587 -0.028 0.029 -0.057 0.000 3.599 0.028 H4 #13 C7 #9 3.499 -0.027 0.040 -0.068 0.667 3.599 0.028 H4 #13 C10 #12 2.716 0.446 0.807 -0.361 8.527 3.633 0.027 H5 #14 C4 #6 3.520 -0.028 0.037 -0.065 1.446 3.599 0.028 H5 #14 C8 #10 3.392 -0.021 0.065 -0.086 -2.117 3.633 0.027 H5 #14 C9 #11 2.829 0.252 0.530 -0.278 -3.205 3.633 0.027 H5 #14 C10 #12 3.857 -0.024 0.013 -0.037 12.072 3.633 0.027 H5 #14 H4 #13 2.666 -0.004 0.083 -0.087 1.375 2.970 0.022 H6 #15 C1 #3 3.474 -0.025 0.048 -0.074 -0.636 3.633 0.027 H6 #15 C5 #7 3.565 -0.028 0.032 -0.060 0.000 3.599 0.028 H6 #15 H5 #14 2.296 0.220 0.449 -0.229 2.388 2.970 0.022 H7 #16 C2 #4 3.242 0.032 0.169 -0.136 0.000 3.793 0.025 H7 #16 C6 #8 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H7 #16 H6 #15 2.447 0.073 0.225 -0.152 0.000 2.970 0.022 H8 #17 C2 #4 3.280 0.021 0.147 -0.127 0.000 3.793 0.025 H8 #17 C6 #8 2.728 0.379 0.716 -0.338 0.000 3.599 0.028 H8 #17 C7 #9 3.327 -0.018 0.075 -0.094 0.000 3.599 0.028 H8 #17 H6 #15 2.454 0.069 0.218 -0.149 0.000 2.970 0.022 H9 #18 C3 #5 3.501 -0.016 0.067 -0.083 0.000 3.793 0.025 H9 #18 C7 #9 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H9 #18 H7 #16 2.309 0.203 0.424 -0.221 0.000 2.970 0.022 H9 #18 H8 #17 2.526 0.033 0.156 -0.124 0.000 2.970 0.022 H10 #19 C1 #3 2.741 0.395 0.735 -0.340 0.000 3.633 0.027 H10 #19 C2 #4 3.054 0.131 0.331 -0.201 0.000 3.793 0.025 H10 #19 C3 #5 2.857 0.361 0.669 -0.308 0.000 3.793 0.025 H10 #19 C7 #9 2.916 0.133 0.353 -0.220 0.000 3.599 0.028 H10 #19 C8 #10 2.739 0.399 0.740 -0.342 0.000 3.633 0.027 H10 #19 H4 #13 2.836 -0.020 0.039 -0.058 0.000 2.970 0.022 H10 #19 H7 #16 2.552 0.023 0.139 -0.116 0.000 2.970 0.022 H10 #19 H8 #17 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #20 C1 #3 3.886 -0.024 0.011 -0.035 0.000 3.633 0.027 H11 #20 C4 #6 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H11 #20 C8 #10 2.810 0.279 0.569 -0.290 0.000 3.633 0.027 H11 #20 H9 #18 2.415 0.095 0.260 -0.165 0.000 2.970 0.022 H11 #20 H10 #19 2.453 0.069 0.219 -0.149 0.000 2.970 0.022 H12 #21 C3 #5 3.829 -0.024 0.022 -0.046 0.000 3.793 0.025 H12 #21 C4 #6 2.860 0.187 0.436 -0.249 0.000 3.599 0.028 H12 #21 C8 #10 3.428 -0.023 0.057 -0.080 0.000 3.633 0.027 H12 #21 H8 #17 2.570 0.018 0.128 -0.111 0.000 2.970 0.022 H12 #21 H9 #18 2.423 0.089 0.251 -0.162 0.000 2.970 0.022 H12 #21 H10 #19 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H13 #22 C1 #3 2.807 0.283 0.575 -0.292 0.000 3.633 0.027 H13 #22 C2 #4 2.793 0.484 0.841 -0.356 0.000 3.793 0.025 H13 #22 C3 #5 2.860 0.356 0.662 -0.306 0.000 3.793 0.025 H13 #22 C4 #6 2.985 0.082 0.272 -0.189 0.000 3.599 0.028 H13 #22 C5 #7 2.962 0.098 0.297 -0.199 0.000 3.599 0.028 H13 #22 C9 #11 2.777 0.331 0.644 -0.313 0.000 3.633 0.027 H13 #22 H8 #17 2.934 -0.022 0.025 -0.047 0.000 2.970 0.022 H13 #22 H11 #20 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022 H13 #22 H12 #21 2.420 0.092 0.255 -0.163 0.000 2.970 0.022 H14 #23 C1 #3 3.474 -0.025 0.048 -0.074 0.000 3.633 0.027 H14 #23 C5 #7 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H14 #23 C9 #11 3.055 0.058 0.228 -0.169 0.000 3.633 0.027 H14 #23 H11 #20 2.395 0.111 0.285 -0.174 0.000 2.970 0.022 H14 #23 H12 #21 2.501 0.044 0.175 -0.132 0.000 2.970 0.022 H15 #24 O1 #1 2.808 0.090 0.315 -0.225 -10.458 3.368 0.034 H15 #24 C2 #4 3.520 -0.017 0.063 -0.080 -1.326 3.793 0.025 H15 #24 C5 #7 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028 H15 #24 C6 #8 2.761 0.320 0.632 -0.312 0.000 3.599 0.028 H15 #24 C10 #12 2.724 0.430 0.784 -0.354 8.503 3.633 0.027 H15 #24 H4 #13 2.500 0.044 0.177 -0.132 0.977 2.970 0.022 H15 #24 H10 #19 2.843 -0.020 0.038 -0.057 0.000 2.970 0.022 H15 #24 H11 #20 2.640 0.000 0.093 -0.093 0.000 2.970 0.022 H15 #24 H13 #22 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H15 #24 H14 #23 2.458 0.067 0.214 -0.148 0.000 2.970 0.022 H16 #25 O1 #1 2.949 0.014 0.178 -0.164 -7.473 3.368 0.034 H16 #25 O2 #2 2.914 0.028 0.205 -0.177 -7.562 3.368 0.034 H16 #25 C2 #4 2.703 0.712 1.150 -0.438 -1.719 3.793 0.025 H16 #25 C3 #5 3.735 -0.024 0.030 -0.054 -2.528 3.793 0.025 H16 #25 C7 #9 2.784 0.284 0.581 -0.296 0.835 3.599 0.028 H16 #25 H4 #13 3.121 -0.020 0.011 -0.031 0.785 2.970 0.022 H16 #25 H5 #14 2.765 -0.016 0.053 -0.069 1.770 2.970 0.022 H16 #25 H13 #22 2.553 0.023 0.138 -0.115 0.000 2.970 0.022 H16 #25 H14 #23 3.118 -0.020 0.012 -0.031 0.000 2.970 0.022 H16 #25 H15 #24 3.090 -0.020 0.013 -0.033 0.793 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (E)-4-ACETYL-3-METHYLFUROXAN OXIME 981051412 New Structure Name/Conformational Index: FENCOQ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR O2 #2 OXN O3 #3 -O- N1 #4 N5AX N2 #5 N5A N3 #6 N=C C1 #7 C5B C2 #8 C5B C3 #9 CR C4 #10 C=N C5 #11 CR H1 #12 HO H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H3A #17 HC H5A #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 O2 #2 32 O3 #3 6 N1 #4 82 N2 #5 65 N3 #6 9 C1 #7 64 C2 #8 64 C3 #9 1 C4 #10 3 C5 #11 1 H1 #12 21 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H3A #17 5 H5A #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H3A #17 0.000 H5A #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.117 O2 #2 -0.633 O3 #3 -0.337 N1 #4 0.953 N2 #5 -0.410 N3 #6 -0.513 C1 #7 -0.263 C2 #8 0.203 C3 #9 0.181 C4 #10 0.475 C5 #11 0.061 H1 #12 0.400 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H3A #17 0.000 H5A #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 41.71704 Bond Stretching 0.83810 Angle Bending 4.08839 Out-of-Plane Bending 0.00000 Stretch-Bend 0.24457 Bond Torsion Rotatable Bonds 2.38872 Ring Bonds 0.00000 Total Torsion 2.38872 Nonbonded vdW Repulsion 21.84914 vdW Attraction -12.87421 Net vdW 8.97493 Electrostatic 25.18234 RMS gradient = 3.18E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #4 59 82 0 1.430 1.431 -0.001 0.000 3.855 O1 #1 N2 #5 59 65 0 1.389 1.388 0.001 0.000 4.756 O2 #2 N1 #4 32 82 0 1.251 1.252 -0.001 0.001 8.594 O3 #3 N3 #6 6 9 0 1.401 1.395 0.006 0.011 4.491 O3 #3 H1 #12 6 21 0 0.976 0.972 0.004 0.010 7.794 N1 #4 C1 #7 82 64 0 1.333 1.346 -0.013 0.085 6.794 N2 #5 C2 #8 65 64 0 1.341 1.335 0.006 0.021 8.258 N3 #6 C4 #10 9 3 0 1.304 1.290 0.014 0.136 10.077 C1 #7 C2 #8 64 64 0 1.419 1.418 0.001 0.000 4.313 C1 #7 C3 #9 64 1 0 1.470 1.469 0.001 0.000 4.518 C2 #8 C4 #10 64 3 1 1.466 1.431 0.035 0.431 5.288 C3 #9 H2 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #9 H3 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #9 H3A #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #10 C5 #11 3 1 0 1.514 1.492 0.022 0.138 4.190 C5 #11 H4 #15 1 5 0 1.092 1.093 -0.001 0.001 4.766 C5 #11 H5 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #11 H5A #18 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.8381 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 N2 82 59 65 0 107.713 103.624 4.089 0.664 1.864 N3 O3 #3 H1 9 6 21 0 102.768 101.592 1.176 0.034 1.115 O1 N1 #4 O2 59 82 32 0 116.789 114.660 2.129 0.163 1.666 O1 N1 #4 C1 59 82 64 0 107.940 105.660 2.280 0.175 1.563 O2 N1 #4 C1 32 82 64 0 135.272 131.706 3.566 0.292 1.075 O1 N2 #5 C2 59 65 64 0 106.956 103.452 3.504 0.469 1.788 O3 N3 #6 C4 6 9 3 0 111.670 106.872 4.798 0.770 1.579 N1 C1 #7 C2 82 64 64 0 107.235 108.553 -1.318 0.047 1.210 N1 C1 #7 C3 82 64 1 0 120.503 117.414 3.089 0.207 1.013 C2 C1 #7 C3 64 64 1 0 132.262 128.061 4.201 0.288 0.766 N2 C2 #8 C1 65 64 64 0 110.157 113.570 -3.413 0.239 0.916 N2 C2 #8 C4 65 64 3 1 120.883 120.954 -0.071 0.000 0.973 C1 C2 #8 C4 64 64 3 1 128.960 128.286 0.674 0.008 0.774 C1 C3 #9 H2 64 1 5 0 112.551 110.457 2.094 0.059 0.622 C1 C3 #9 H3 64 1 5 0 110.504 110.457 0.047 0.000 0.622 C1 C3 #9 H3A 64 1 5 0 110.504 110.457 0.047 0.000 0.622 H2 C3 #9 H3 5 1 5 0 107.386 108.836 -1.450 0.024 0.516 H2 C3 #9 H3A 5 1 5 0 107.386 108.836 -1.450 0.024 0.516 H3 C3 #9 H3A 5 1 5 0 108.343 108.836 -0.493 0.003 0.516 N3 C4 #10 C2 9 3 64 1 116.355 117.060 -0.705 0.012 1.053 N3 C4 #10 C5 9 3 1 0 122.948 119.788 3.160 0.209 0.978 C2 C4 #10 C5 64 3 1 1 120.697 118.253 2.444 0.114 0.887 C4 C5 #11 H4 3 1 5 0 112.691 108.385 4.306 0.256 0.650 C4 C5 #11 H5 3 1 5 0 109.298 108.385 0.913 0.012 0.650 C4 C5 #11 H5A 3 1 5 0 109.298 108.385 0.913 0.012 0.650 H4 C5 #11 H5 5 1 5 0 108.259 108.836 -0.577 0.004 0.516 H4 C5 #11 H5A 5 1 5 0 108.259 108.836 -0.577 0.004 0.516 H5 C5 #11 H5A 5 1 5 0 108.967 108.836 0.131 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 4.0884 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 N2 82 59 65 0 107.713 4.089 -0.001 -0.003 0.300 N2 O1 #1 N1 65 59 82 0 107.713 4.089 0.001 0.002 0.300 N3 O3 #3 H1 9 6 21 0 102.768 1.176 0.006 0.005 0.300 H1 O3 #3 N3 21 6 9 0 102.768 1.176 0.004 0.001 0.100 O1 N1 #4 O2 59 82 32 0 116.789 2.129 -0.001 -0.002 0.300 O2 N1 #4 O1 32 82 59 0 116.789 2.129 -0.001 -0.002 0.300 O1 N1 #4 C1 59 82 64 0 107.940 2.280 -0.001 -0.002 0.300 C1 N1 #4 O1 64 82 59 0 107.940 2.280 -0.013 -0.022 0.300 O2 N1 #4 C1 32 82 64 0 135.272 3.566 -0.001 -0.004 0.300 C1 N1 #4 O2 64 82 32 0 135.272 3.566 -0.013 -0.035 0.300 O1 N2 #5 C2 59 65 64 0 106.956 3.504 0.001 0.007 1.177 C2 N2 #5 O1 64 65 59 0 106.956 3.504 0.006 0.032 0.594 O3 N3 #6 C4 6 9 3 0 111.670 4.798 0.006 0.021 0.300 C4 N3 #6 O3 3 9 6 0 111.670 4.798 0.014 0.050 0.300 N1 C1 #7 C2 82 64 64 0 107.235 -1.318 -0.013 0.013 0.300 C2 C1 #7 N1 64 64 82 0 107.235 -1.318 0.001 -0.001 0.300 N1 C1 #7 C3 82 64 1 0 120.503 3.089 -0.013 -0.030 0.300 C3 C1 #7 N1 1 64 82 0 120.503 3.089 0.001 0.001 0.300 C2 C1 #7 C3 64 64 1 0 132.262 4.201 0.001 0.004 0.300 C3 C1 #7 C2 1 64 64 0 132.262 4.201 0.001 0.002 0.300 N2 C2 #8 C1 65 64 64 0 110.157 -3.413 0.006 -0.021 0.403 C1 C2 #8 N2 64 64 65 0 110.157 -3.413 0.001 -0.001 0.079 N2 C2 #8 C4 65 64 3 1 120.883 -0.071 0.006 0.000 0.300 C4 C2 #8 N2 3 64 65 1 120.883 -0.071 0.035 -0.002 0.300 C1 C2 #8 C4 64 64 3 1 128.960 0.674 0.001 0.001 0.300 C4 C2 #8 C1 3 64 64 1 128.960 0.674 0.035 0.018 0.300 C1 C3 #9 H2 64 1 5 0 112.551 2.094 0.001 0.001 0.300 H2 C3 #9 C1 5 1 64 0 112.551 2.094 0.002 0.001 0.100 C1 C3 #9 H3 64 1 5 0 110.504 0.047 0.001 0.000 0.300 H3 C3 #9 C1 5 1 64 0 110.504 0.047 0.002 0.000 0.100 C1 C3 #9 H3A 64 1 5 0 110.504 0.047 0.001 0.000 0.300 H3A C3 #9 C1 5 1 64 0 110.504 0.047 0.002 0.000 0.100 H2 C3 #9 H3 5 1 5 0 107.386 -1.450 0.002 -0.001 0.115 H3 C3 #9 H2 5 1 5 0 107.386 -1.450 0.002 -0.001 0.115 H2 C3 #9 H3A 5 1 5 0 107.386 -1.450 0.002 -0.001 0.115 H3A C3 #9 H2 5 1 5 0 107.386 -1.450 0.002 -0.001 0.115 H3 C3 #9 H3A 5 1 5 0 108.343 -0.493 0.002 0.000 0.115 H3A C3 #9 H3 5 1 5 0 108.343 -0.493 0.002 0.000 0.115 N3 C4 #10 C2 9 3 64 2 116.355 -0.705 0.014 -0.007 0.300 C2 C4 #10 N3 64 3 9 2 116.355 -0.705 0.035 -0.019 0.300 N3 C4 #10 C5 9 3 1 0 122.948 3.160 0.014 0.033 0.300 C5 C4 #10 N3 1 3 9 0 122.948 3.160 0.022 0.052 0.300 C2 C4 #10 C5 64 3 1 2 120.697 2.444 0.035 0.064 0.300 C5 C4 #10 C2 1 3 64 2 120.697 2.444 0.022 0.040 0.300 C4 C5 #11 H4 3 1 5 0 112.691 4.306 0.022 0.037 0.157 H4 C5 #11 C4 5 1 3 0 112.691 4.306 -0.001 -0.002 0.115 C4 C5 #11 H5 3 1 5 0 109.298 0.913 0.022 0.008 0.157 H5 C5 #11 C4 5 1 3 0 109.298 0.913 0.001 0.000 0.115 C4 C5 #11 H5A 3 1 5 0 109.298 0.913 0.022 0.008 0.157 H5A C5 #11 C4 5 1 3 0 109.298 0.913 0.001 0.000 0.115 H4 C5 #11 H5 5 1 5 0 108.259 -0.577 -0.001 0.000 0.115 H5 C5 #11 H4 5 1 5 0 108.259 -0.577 0.001 0.000 0.115 H4 C5 #11 H5A 5 1 5 0 108.259 -0.577 -0.001 0.000 0.115 H5A C5 #11 H4 5 1 5 0 108.259 -0.577 0.001 0.000 0.115 H5 C5 #11 H5A 5 1 5 0 108.967 0.131 0.001 0.000 0.115 H5A C5 #11 H5 5 1 5 0 108.967 0.131 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2446 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 O2 C1 #7 59 82 32 64 0.000 0.000 0.000 O1 N1 C1 O2 #2 59 82 64 32 0.000 0.000 0.000 O2 N1 C1 O1 #1 32 82 64 59 0.000 0.000 0.000 N1 C1 C2 C3 #9 82 64 64 1 0.000 0.000 0.040 N1 C1 C3 C2 #8 82 64 1 64 0.000 0.000 0.040 C2 C1 C3 N1 #4 64 64 1 82 0.000 0.000 0.040 N2 C2 C1 C4 #10 65 64 64 3 0.000 0.000 0.040 N2 C2 C4 C1 #7 65 64 3 64 0.000 0.000 0.040 C1 C2 C4 N2 #5 64 64 3 65 0.000 0.000 0.040 N3 C4 C2 C5 #11 9 3 64 1 0.000 0.000 0.130 N3 C4 C5 C2 #8 9 3 1 64 0.000 0.000 0.130 C2 C4 C5 N3 #6 64 3 1 9 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #4 C1 #7 C2 59 82 64 64 0 0.000 0.000 0.000 6.000 0.000 O1 N1 #4 C1 #7 C3 59 82 64 1 0 180.000 0.000 0.000 6.000 0.000 O1 N2 #5 C2 #8 C1 59 65 64 64 0 0.000 0.000 0.000 7.000 0.000 O1 N2 #5 C2 #8 C4 59 65 64 3 0 180.000 0.000 0.000 7.000 0.000 O2 N1 #4 O1 #1 N2 32 82 59 65 0 180.000 0.000 0.000 3.600 0.000 O2 N1 #4 C1 #7 C2 32 82 64 64 0 180.000 0.000 0.000 6.000 0.000 O2 N1 #4 C1 #7 C3 32 82 64 1 0 0.000 0.000 0.000 6.000 0.000 O3 N3 #6 C4 #10 C2 6 9 3 64 0 180.000 0.000 0.000 16.000 0.000 O3 N3 #6 C4 #10 C5 6 9 3 1 0 0.000 0.000 0.000 16.000 0.000 N1 O1 #1 N2 #5 C2 82 59 65 64 0 0.000 0.000 0.000 7.000 0.000 N1 C1 #7 C2 #8 N2 82 64 64 65 0 0.000 0.000 0.000 7.000 0.000 N1 C1 #7 C2 #8 C4 82 64 64 3 0 180.000 0.000 0.000 7.000 0.000 N1 C1 #7 C3 #9 H2 82 64 1 5 0 0.000 0.000 0.000 0.000 0.000 N1 C1 #7 C3 #9 H3 82 64 1 5 0 120.047 0.000 0.000 0.000 0.000 N1 C1 #7 C3 #9 H3A 82 64 1 5 0 -120.047 0.000 0.000 0.000 0.000 N2 O1 #1 N1 #4 C1 65 59 82 64 0 0.000 0.000 0.000 3.600 0.000 N2 C2 #8 C1 #7 C3 65 64 64 1 0 180.000 0.000 0.000 7.000 0.000 N2 C2 #8 C4 #10 N3 65 64 3 9 1 180.000 0.000 0.000 2.500 0.000 N2 C2 #8 C4 #10 C5 65 64 3 1 1 0.000 0.000 0.000 2.500 0.000 N3 C4 #10 C2 #8 C1 9 3 64 64 1 0.000 0.000 0.000 2.500 0.000 N3 C4 #10 C5 #11 H4 9 3 1 5 0 180.000 0.000 0.000 0.400 0.300 N3 C4 #10 C5 #11 H5 9 3 1 5 0 59.588 0.298 0.000 0.400 0.300 N3 C4 #10 C5 #11 H5A 9 3 1 5 0 -59.588 0.298 0.000 0.400 0.300 C1 C2 #8 C4 #10 C5 64 64 3 1 1 180.000 0.000 0.000 2.500 0.000 C2 C1 #7 C3 #9 H2 64 64 1 5 0 180.000 0.000 0.000 0.000 0.000 C2 C1 #7 C3 #9 H3 64 64 1 5 0 -59.953 0.000 0.000 0.000 0.000 C2 C1 #7 C3 #9 H3A 64 64 1 5 0 59.953 0.000 0.000 0.000 0.000 C2 C4 #10 C5 #11 H4 64 3 1 5 2 0.000 0.350 0.000 0.500 0.350 C2 C4 #10 C5 #11 H5 64 3 1 5 2 -120.412 0.722 0.000 0.500 0.350 C2 C4 #10 C5 #11 H5A 64 3 1 5 2 120.412 0.722 0.000 0.500 0.350 C3 C1 #7 C2 #8 C4 1 64 64 3 0 0.000 0.000 0.000 7.000 0.000 C4 N3 #6 O3 #3 H1 3 9 6 21 0 180.000 0.000 0.000 3.600 0.000 TOTAL TORSION STRAIN ENERGY = 2.3887 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 36.546 8.975 21.849 -12.874 25.182 2.389 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #5 O2 #2 3.433 -0.034 0.230 -0.264 18.543 3.767 0.072 N3 #6 N1 #4 4.212 -0.055 0.020 -0.075 -38.088 3.815 0.072 N3 #6 N2 #5 3.584 -0.054 0.172 -0.226 14.403 3.841 0.072 C1 #7 O3 #3 4.333 -0.049 0.018 -0.067 6.714 3.936 0.063 C1 #7 N3 #6 2.938 1.414 2.415 -1.002 11.247 4.015 0.066 C2 #8 O2 #2 3.461 0.028 0.335 -0.307 -9.106 3.955 0.064 C2 #8 O3 #3 3.599 -0.032 0.192 -0.225 -4.665 3.936 0.063 C3 #9 O1 #1 3.640 -0.065 0.096 -0.161 -1.431 3.747 0.067 C3 #9 O2 #2 2.992 0.521 1.166 -0.645 -9.379 3.795 0.069 C3 #9 N2 #5 3.707 -0.060 0.139 -0.199 -4.916 3.914 0.070 C3 #9 N3 #6 3.047 0.530 1.180 -0.650 -9.956 3.867 0.069 C4 #10 O1 #1 3.596 -0.059 0.122 -0.181 -3.800 3.776 0.066 C4 #10 N1 #4 3.648 -0.051 0.169 -0.220 30.489 3.915 0.069 C4 #10 C3 #9 3.330 0.144 0.564 -0.419 6.336 3.961 0.068 C5 #11 O1 #1 4.302 -0.043 0.011 -0.054 -0.545 3.747 0.067 C5 #11 O3 #3 2.645 2.352 3.695 -1.343 -1.900 3.771 0.068 C5 #11 N2 #5 2.931 1.111 2.020 -0.909 -2.088 3.914 0.070 C5 #11 C1 #7 3.948 -0.064 0.099 -0.164 -0.999 4.075 0.067 H1 #12 C4 #10 3.014 -0.017 0.102 -0.118 15.445 3.299 0.033 H2 #13 O2 #2 2.631 0.301 0.642 -0.342 0.000 3.368 0.034 H2 #13 N1 #4 2.570 0.681 1.152 -0.471 0.000 3.526 0.030 H2 #13 C2 #8 3.512 -0.017 0.065 -0.081 0.000 3.793 0.025 H3 #14 N1 #4 3.154 -0.004 0.122 -0.126 0.000 3.526 0.030 H3 #14 N3 #6 2.872 0.108 0.329 -0.221 0.000 3.489 0.031 H3 #14 C2 #8 2.993 0.184 0.412 -0.228 0.000 3.793 0.025 H3 #14 C4 #10 3.377 -0.020 0.069 -0.088 0.000 3.633 0.027 H4 #15 N2 #5 2.497 1.038 1.629 -0.590 0.000 3.563 0.030 H4 #15 N3 #6 3.377 -0.030 0.047 -0.077 0.000 3.489 0.031 H4 #15 C2 #8 2.695 0.737 1.184 -0.447 0.000 3.793 0.025 H5 #16 O3 #3 2.622 0.266 0.596 -0.330 0.000 3.325 0.035 H5 #16 N2 #5 3.676 -0.029 0.020 -0.048 0.000 3.563 0.030 H5 #16 N3 #6 2.793 0.183 0.447 -0.264 0.000 3.489 0.031 H5 #16 C2 #8 3.295 0.017 0.139 -0.123 0.000 3.793 0.025 H3A #17 N1 #4 3.154 -0.004 0.122 -0.126 0.000 3.526 0.030 H3A #17 N3 #6 2.872 0.108 0.329 -0.221 0.000 3.489 0.031 H3A #17 C2 #8 2.993 0.184 0.412 -0.228 0.000 3.793 0.025 H3A #17 C4 #10 3.377 -0.020 0.069 -0.088 0.000 3.633 0.027 H5A #18 O3 #3 2.622 0.266 0.596 -0.330 0.000 3.325 0.035 H5A #18 N2 #5 3.676 -0.029 0.020 -0.048 0.000 3.563 0.030 H5A #18 N3 #6 2.793 0.183 0.447 -0.264 0.000 3.489 0.031 H5A #18 C2 #8 3.295 0.017 0.139 -0.123 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,5-DIMETHYL-1,2,4-OXADIAZOLE-3-CARBOXAMIDE (AT 173 DEG.K) 981051412 New Structure Name/Conformational Index: FENHAH RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C5B N2 #2 N5B C3 #3 C5A O4 #4 OFUR N5 #5 N5A C6 #6 C=ON O7 #7 O=CN N8 #8 NC=O C9 #9 CR C10 #10 CR H8 #11 HNCO H91 #12 HC H92 #13 HC H93 #14 HC H101 #15 HC H102 #16 HC H103 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 64 N2 #2 66 C3 #3 63 O4 #4 59 N5 #5 65 C6 #6 3 O7 #7 7 N8 #8 10 C9 #9 1 C10 #10 1 H8 #11 28 H91 #12 5 H92 #13 5 H93 #14 5 H101 #15 5 H102 #16 5 H103 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N2 #2 0.000 C3 #3 0.000 O4 #4 0.000 N5 #5 0.000 C6 #6 0.000 O7 #7 0.000 N8 #8 0.000 C9 #9 0.000 C10 #10 0.000 H8 #11 0.000 H91 #12 0.000 H92 #13 0.000 H93 #14 0.000 H101 #15 0.000 H102 #16 0.000 H103 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.430 N2 #2 -0.565 C3 #3 0.298 O4 #4 -0.019 N5 #5 -0.410 C6 #6 0.716 O7 #7 -0.570 N8 #8 -0.730 C9 #9 0.300 C10 #10 0.180 H8 #11 0.370 H91 #12 0.000 H92 #13 0.000 H93 #14 0.000 H101 #15 0.000 H102 #16 0.000 H103 #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 35.23241 Bond Stretching 0.99977 Angle Bending 1.45609 Out-of-Plane Bending -0.14472 Stretch-Bend 0.01045 Bond Torsion Rotatable Bonds -1.85964 Ring Bonds 0.00031 Total Torsion -1.85933 Nonbonded vdW Repulsion 12.72266 vdW Attraction -8.12011 Net vdW 4.60255 Electrostatic 30.16759 RMS gradient = 2.37E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N2 #2 64 66 0 1.382 1.369 0.013 0.056 4.456 C1 #1 N5 #5 64 65 0 1.349 1.335 0.014 0.119 8.258 C1 #1 C6 #6 64 3 1 1.474 1.431 0.043 0.644 5.288 N2 #2 C3 #3 66 63 0 1.311 1.313 -0.002 0.002 8.326 C3 #3 O4 #4 63 59 0 1.363 1.360 0.003 0.003 5.787 C3 #3 C10 #10 63 1 0 1.473 1.471 0.002 0.001 4.481 O4 #4 N5 #5 59 65 0 1.395 1.388 0.007 0.015 4.756 C6 #6 O7 #7 3 7 0 1.229 1.222 0.007 0.042 12.950 C6 #6 N8 #8 3 10 0 1.386 1.369 0.017 0.116 5.829 N8 #8 C9 #9 10 1 0 1.438 1.436 0.002 0.001 4.664 N8 #8 H8 #11 10 28 0 1.015 1.015 0.000 0.000 6.663 C9 #9 H91 #12 1 5 0 1.092 1.093 -0.001 0.000 4.766 C9 #9 H92 #13 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #9 H93 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #10 H101 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #10 H102 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #10 H103 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.9998 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 C1 #1 N5 66 64 65 0 113.731 115.369 -1.638 0.063 1.055 N2 C1 #1 C6 66 64 3 1 124.031 121.821 2.210 0.100 0.949 N5 C1 #1 C6 65 64 3 1 122.238 120.954 1.284 0.035 0.973 C1 N2 #2 C3 64 66 63 0 102.567 103.779 -1.212 0.039 1.206 N2 C3 #3 O4 66 63 59 0 113.466 115.592 -2.126 0.119 1.181 N2 C3 #3 C10 66 63 1 0 129.787 127.610 2.177 0.088 0.865 O4 C3 #3 C10 59 63 1 0 116.747 115.253 1.494 0.057 1.175 C3 O4 #4 N5 63 59 65 0 106.626 107.755 -1.129 0.049 1.750 C1 N5 #5 O4 64 65 59 0 103.610 103.452 0.158 0.001 1.788 C1 C6 #6 O7 64 3 7 1 123.346 124.133 -0.787 0.015 1.071 C1 C6 #6 N8 64 3 10 1 114.162 113.233 0.929 0.021 1.098 O7 C6 #6 N8 7 3 10 0 122.490 127.152 -4.662 0.446 0.907 C6 N8 #8 C9 3 10 1 0 121.859 119.600 2.259 0.090 0.821 C6 N8 #8 H8 3 10 28 0 116.984 120.277 -3.293 0.140 0.575 C9 N8 #8 H8 1 10 28 0 120.031 120.066 -0.035 0.000 0.552 N8 C9 #9 H91 10 1 5 0 108.585 107.646 0.939 0.014 0.740 N8 C9 #9 H92 10 1 5 0 108.610 107.646 0.964 0.015 0.740 N8 C9 #9 H93 10 1 5 0 110.458 107.646 2.812 0.126 0.740 H91 C9 #9 H92 5 1 5 0 109.762 108.836 0.926 0.010 0.516 H91 C9 #9 H93 5 1 5 0 109.970 108.836 1.134 0.014 0.516 H92 C9 #9 H93 5 1 5 0 109.433 108.836 0.597 0.004 0.516 C3 C10 #10 H101 63 1 5 0 110.694 110.467 0.227 0.001 0.621 C3 C10 #10 H102 63 1 5 0 110.531 110.467 0.064 0.000 0.621 C3 C10 #10 H103 63 1 5 0 110.529 110.467 0.062 0.000 0.621 H101 C10 #10 H102 5 1 5 0 108.230 108.836 -0.606 0.004 0.516 H101 C10 #10 H103 5 1 5 0 108.226 108.836 -0.610 0.004 0.516 H102 C10 #10 H103 5 1 5 0 108.549 108.836 -0.287 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 1.4561 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 C1 #1 N5 66 64 65 0 113.731 -1.638 0.013 -0.004 0.066 N5 C1 #1 N2 65 64 66 0 113.731 -1.638 0.014 -0.024 0.406 N2 C1 #1 C6 66 64 3 1 124.031 2.210 0.013 0.022 0.300 C6 C1 #1 N2 3 64 66 1 124.031 2.210 0.043 0.072 0.300 N5 C1 #1 C6 65 64 3 1 122.238 1.284 0.014 0.014 0.300 C6 C1 #1 N5 3 64 65 1 122.238 1.284 0.043 0.042 0.300 C1 N2 #2 C3 64 66 63 0 102.567 -1.212 0.013 0.007 -0.173 C3 N2 #2 C1 63 66 64 0 102.567 -1.212 -0.002 0.001 0.213 N2 C3 #3 O4 66 63 59 0 113.466 -2.126 -0.002 0.003 0.300 O4 C3 #3 N2 59 63 66 0 113.466 -2.126 0.003 -0.011 0.775 N2 C3 #3 C10 66 63 1 0 129.787 2.177 -0.002 -0.003 0.300 C10 C3 #3 N2 1 63 66 0 129.787 2.177 0.002 0.003 0.300 O4 C3 #3 C10 59 63 1 0 116.747 1.494 0.003 0.003 0.300 C10 C3 #3 O4 1 63 59 0 116.747 1.494 0.002 0.002 0.300 C3 O4 #4 N5 63 59 65 0 106.626 -1.129 0.003 -0.005 0.723 N5 O4 #4 C3 65 59 63 0 106.626 -1.129 0.007 -0.016 0.874 C1 N5 #5 O4 64 65 59 0 103.610 0.158 0.014 0.003 0.594 O4 N5 #5 C1 59 65 64 0 103.610 0.158 0.007 0.003 1.177 C1 C6 #6 O7 64 3 7 2 123.346 -0.787 0.043 -0.025 0.300 O7 C6 #6 C1 7 3 64 2 123.346 -0.787 0.007 -0.004 0.300 C1 C6 #6 N8 64 3 10 2 114.162 0.929 0.043 0.030 0.300 N8 C6 #6 C1 10 3 64 2 114.162 0.929 0.017 0.012 0.300 O7 C6 #6 N8 7 3 10 0 122.490 -4.662 0.007 -0.061 0.771 N8 C6 #6 O7 10 3 7 0 122.490 -4.662 0.017 -0.070 0.353 C6 N8 #8 C9 3 10 1 0 121.859 2.259 0.017 0.033 0.340 C9 N8 #8 C6 1 10 3 0 121.859 2.259 0.002 0.000 -0.021 C6 N8 #8 H8 3 10 28 0 116.984 -3.293 0.017 -0.019 0.137 H8 N8 #8 C6 28 10 3 0 116.984 -3.293 0.000 0.000 0.066 C9 N8 #8 H8 1 10 28 0 120.031 -0.035 0.002 0.000 0.155 H8 N8 #8 C9 28 10 1 0 120.031 -0.035 0.000 0.000 -0.051 N8 C9 #9 H91 10 1 5 0 108.585 0.939 0.002 0.001 0.261 H91 C9 #9 N8 5 1 10 0 108.585 0.939 -0.001 0.000 0.043 N8 C9 #9 H92 10 1 5 0 108.610 0.964 0.002 0.001 0.261 H92 C9 #9 N8 5 1 10 0 108.610 0.964 0.000 0.000 0.043 N8 C9 #9 H93 10 1 5 0 110.458 2.812 0.002 0.003 0.261 H93 C9 #9 N8 5 1 10 0 110.458 2.812 0.000 0.000 0.043 H91 C9 #9 H92 5 1 5 0 109.762 0.926 -0.001 0.000 0.115 H92 C9 #9 H91 5 1 5 0 109.762 0.926 0.000 0.000 0.115 H91 C9 #9 H93 5 1 5 0 109.970 1.134 -0.001 0.000 0.115 H93 C9 #9 H91 5 1 5 0 109.970 1.134 0.000 0.000 0.115 H92 C9 #9 H93 5 1 5 0 109.433 0.597 0.000 0.000 0.115 H93 C9 #9 H92 5 1 5 0 109.433 0.597 0.000 0.000 0.115 C3 C10 #10 H101 63 1 5 0 110.694 0.227 0.002 0.000 0.300 H101 C10 #10 C3 5 1 63 0 110.694 0.227 0.001 0.000 0.100 C3 C10 #10 H102 63 1 5 0 110.531 0.064 0.002 0.000 0.300 H102 C10 #10 C3 5 1 63 0 110.531 0.064 0.001 0.000 0.100 C3 C10 #10 H103 63 1 5 0 110.529 0.062 0.002 0.000 0.300 H103 C10 #10 C3 5 1 63 0 110.529 0.062 0.001 0.000 0.100 H101 C10 #10 H102 5 1 5 0 108.230 -0.606 0.001 0.000 0.115 H102 C10 #10 H101 5 1 5 0 108.230 -0.606 0.001 0.000 0.115 H101 C10 #10 H103 5 1 5 0 108.226 -0.610 0.001 0.000 0.115 H103 C10 #10 H101 5 1 5 0 108.226 -0.610 0.001 0.000 0.115 H102 C10 #10 H103 5 1 5 0 108.549 -0.287 0.001 0.000 0.115 H103 C10 #10 H102 5 1 5 0 108.549 -0.287 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0105 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C1 N5 C6 #6 66 64 65 3 0.283 0.000 0.040 N2 C1 C6 N5 #5 66 64 3 65 -0.312 0.000 0.040 N5 C1 C6 N2 #2 65 64 3 66 0.306 0.000 0.040 N2 C3 O4 C10 #10 66 63 59 1 0.000 0.000 0.050 N2 C3 C10 O4 #4 66 63 1 59 0.000 0.000 0.050 O4 C3 C10 N2 #2 59 63 1 66 0.000 0.000 0.050 C1 C6 O7 N8 #8 64 3 7 10 -0.493 0.001 0.116 C1 C6 N8 O7 #7 64 3 10 7 0.452 0.001 0.116 O7 C6 N8 C1 #1 7 3 10 64 -0.489 0.001 0.116 C6 N8 C9 H8 #11 3 10 1 28 -10.799 -0.051 -0.020 C6 N8 H8 C9 #9 3 10 28 1 10.287 -0.046 -0.020 C9 N8 H8 C6 #6 1 10 28 3 -10.592 -0.049 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1447 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N2 #2 C3 #3 O4 64 66 63 59 0 0.118 0.000 0.000 7.000 0.000 C1 N2 #2 C3 #3 C10 64 66 63 1 0 -179.917 0.000 0.000 7.000 0.000 C1 N5 #5 O4 #4 C3 64 65 59 63 0 -0.100 0.000 0.000 7.000 0.000 C1 C6 #6 N8 #8 C9 64 3 10 1 2 -174.302 0.059 0.000 6.000 0.000 C1 C6 #6 N8 #8 H8 64 3 10 28 2 -6.439 0.075 0.000 6.000 0.000 N2 C1 #1 N5 #5 O4 66 64 65 59 0 0.184 0.000 0.000 7.000 0.000 N2 C1 #1 C6 #6 O7 66 64 3 7 1 1.316 0.001 0.000 2.500 0.000 N2 C1 #1 C6 #6 N8 66 64 3 10 1 -179.224 0.000 0.000 2.500 0.000 N2 C3 #3 O4 #4 N5 66 63 59 65 0 -0.014 0.000 0.000 7.000 0.000 N2 C3 #3 C10 #10 H101 66 63 1 5 0 0.060 0.000 0.000 0.000 0.000 N2 C3 #3 C10 #10 H102 66 63 1 5 0 -119.845 0.000 0.000 0.000 0.000 N2 C3 #3 C10 #10 H103 66 63 1 5 0 119.959 0.000 0.000 0.000 0.000 C3 N2 #2 C1 #1 N5 63 66 64 65 0 -0.191 0.000 0.000 7.000 0.000 C3 N2 #2 C1 #1 C6 63 66 64 3 0 -179.850 0.000 0.000 7.000 0.000 O4 C3 #3 C10 #10 H101 59 63 1 5 0 -179.976 0.000 0.000 0.000 0.000 O4 C3 #3 C10 #10 H102 59 63 1 5 0 60.119 0.000 0.000 0.000 0.000 O4 C3 #3 C10 #10 H103 59 63 1 5 0 -60.078 0.000 0.000 0.000 0.000 O4 N5 #5 C1 #1 C6 59 65 64 3 0 179.850 0.000 0.000 7.000 0.000 N5 C1 #1 C6 #6 O7 65 64 3 7 1 -178.315 0.002 0.000 2.500 0.000 N5 C1 #1 C6 #6 N8 65 64 3 10 1 1.145 0.001 0.000 2.500 0.000 N5 O4 #4 C3 #3 C10 65 59 63 1 0 -179.984 0.000 0.000 7.000 0.000 C6 N8 #8 C9 #9 H91 3 10 1 5 0 -161.002 0.092 -2.099 1.363 0.021 C6 N8 #8 C9 #9 H92 3 10 1 5 0 79.682 0.087 -2.099 1.363 0.021 C6 N8 #8 C9 #9 H93 3 10 1 5 0 -40.337 -1.273 -2.099 1.363 0.021 O7 C6 #6 N8 #8 C9 7 3 10 1 0 5.162 -0.412 -0.319 6.294 -0.147 O7 C6 #6 N8 #8 H8 7 3 10 28 0 173.025 0.064 1.435 4.975 -0.454 H8 N8 #8 C9 #9 H91 28 10 1 5 0 31.496 -0.444 -0.616 0.000 0.274 H8 N8 #8 C9 #9 H92 28 10 1 5 0 -87.819 -0.198 -0.616 0.000 0.274 H8 N8 #8 C9 #9 H93 28 10 1 5 0 152.161 0.086 -0.616 0.000 0.274 TOTAL TORSION STRAIN ENERGY = -1.8593 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 32.911 4.603 12.723 -8.120 30.168 -1.860 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 C3 #3 3.531 0.063 0.414 -0.351 14.844 4.095 0.067 C6 #6 O4 #4 3.583 -0.058 0.127 -0.185 -0.937 3.776 0.066 O7 #7 N2 #2 2.926 0.263 0.789 -0.526 26.970 3.559 0.074 O7 #7 C3 #3 4.159 -0.054 0.028 -0.082 -13.406 3.916 0.061 O7 #7 N5 #5 3.596 -0.067 0.106 -0.174 15.952 3.717 0.070 N8 #8 N2 #2 3.706 -0.070 0.087 -0.157 27.370 3.767 0.070 N8 #8 C3 #3 4.473 -0.052 0.019 -0.071 -15.979 4.055 0.068 N8 #8 O4 #4 4.122 -0.053 0.018 -0.071 1.110 3.717 0.070 N8 #8 N5 #5 2.764 2.166 3.479 -1.313 26.475 3.890 0.072 C9 #9 C1 #1 3.757 -0.042 0.184 -0.226 8.441 4.075 0.067 C9 #9 N5 #5 4.193 -0.060 0.029 -0.089 -9.622 3.914 0.070 C9 #9 O7 #7 2.813 1.024 1.877 -0.852 -14.882 3.747 0.067 C10 #10 C1 #1 3.561 0.032 0.352 -0.320 5.339 4.075 0.067 C10 #10 N5 #5 3.593 -0.040 0.205 -0.244 -5.042 3.914 0.070 H8 #11 C1 #1 2.492 0.660 1.130 -0.470 15.588 3.403 0.031 H8 #11 N5 #5 2.318 -0.001 0.073 -0.074 -21.261 2.602 0.017 H91 #12 C6 #6 3.332 -0.015 0.081 -0.097 0.000 3.633 0.027 H91 #12 H8 #11 2.357 0.040 0.168 -0.127 0.000 2.792 0.021 H92 #13 C6 #6 2.892 0.178 0.420 -0.241 0.000 3.633 0.027 H92 #13 O7 #7 3.097 -0.031 0.075 -0.105 0.000 3.280 0.036 H92 #13 H8 #11 2.653 -0.019 0.040 -0.059 0.000 2.792 0.021 H93 #14 C6 #6 2.666 0.565 0.972 -0.407 0.000 3.633 0.027 H93 #14 O7 #7 2.583 0.279 0.620 -0.341 0.000 3.280 0.036 H101 #15 C1 #1 3.981 -0.023 0.013 -0.036 0.000 3.793 0.025 H101 #15 N2 #2 2.698 0.194 0.477 -0.283 0.000 3.368 0.034 H101 #15 O4 #4 3.336 -0.036 0.029 -0.065 0.000 3.280 0.036 H102 #16 N2 #2 3.218 -0.031 0.060 -0.090 0.000 3.368 0.034 H102 #16 O4 #4 2.718 0.109 0.354 -0.245 0.000 3.280 0.036 H103 #17 N2 #2 3.219 -0.031 0.060 -0.090 0.000 3.368 0.034 H103 #17 O4 #4 2.718 0.109 0.355 -0.246 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: PERHYDRO-7A-(DIMETHYLAMINO)-7,7-DIMETHYLIMIDAZO(4,3-B)THIAZ 981051412 New Structure Name/Conformational Index: FENJIR RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 7 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C2 #2 CR C3 #3 CR N4 #4 NC=S C5 #5 C=SN S5 #6 S=C N6 #7 NC=S C7 #8 CR C71 #9 CR N71 #10 NR C8 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR H21 #15 HC H22 #16 HC H31 #17 HC H32 #18 HC H6 #19 HNCS H81 #20 HC H82 #21 HC H83 #22 HC H91 #23 HC H92 #24 HC H93 #25 HC H101 #26 HC H102 #27 HC H103 #28 HC H111 #29 HC H112 #30 HC H113 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C2 #2 1 C3 #3 1 N4 #4 10 C5 #5 3 S5 #6 16 N6 #7 10 C7 #8 1 C71 #9 1 N71 #10 8 C8 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 H21 #15 5 H22 #16 5 H31 #17 5 H32 #18 5 H6 #19 28 H81 #20 5 H82 #21 5 H83 #22 5 H91 #23 5 H92 #24 5 H93 #25 5 H101 #26 5 H102 #27 5 H103 #28 5 H111 #29 5 H112 #30 5 H113 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 S5 #6 0.000 N6 #7 0.000 C7 #8 0.000 C71 #9 0.000 N71 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H21 #15 0.000 H22 #16 0.000 H31 #17 0.000 H32 #18 0.000 H6 #19 0.000 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 H111 #29 0.000 H112 #30 0.000 H113 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.460 C2 #2 0.230 C3 #3 0.300 N4 #4 -0.660 C5 #5 0.500 S5 #6 -0.380 N6 #7 -0.730 C7 #8 0.300 C71 #9 0.800 N71 #10 -0.810 C8 #11 0.000 C9 #12 0.000 C10 #13 0.270 C11 #14 0.270 H21 #15 0.000 H22 #16 0.000 H31 #17 0.000 H32 #18 0.000 H6 #19 0.370 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H101 #26 0.000 H102 #27 0.000 H103 #28 0.000 H111 #29 0.000 H112 #30 0.000 H113 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -21.19717 Bond Stretching 6.05580 Angle Bending 24.49113 Out-of-Plane Bending -2.59475 Stretch-Bend -2.71420 Bond Torsion Rotatable Bonds 1.01522 Ring Bonds 10.23397 Total Torsion 11.24919 Nonbonded vdW Repulsion 63.01294 vdW Attraction -40.39918 Net vdW 22.61376 Electrostatic -80.29810 RMS gradient = 2.11E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #2 15 1 0 1.817 1.805 0.012 0.031 2.893 S1 #1 C71 #9 15 1 0 1.917 1.805 0.112 2.096 2.893 C2 #2 C3 #3 1 1 0 1.519 1.508 0.011 0.037 4.258 C2 #2 H21 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #2 H22 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #3 N4 #4 1 10 0 1.457 1.436 0.021 0.143 4.664 C3 #3 H31 #17 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #3 H32 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 N4 #4 C5 #5 10 3 0 1.409 1.369 0.040 0.634 5.829 N4 #4 C71 #9 10 1 0 1.467 1.436 0.031 0.311 4.664 C5 #5 S5 #6 3 16 0 1.657 1.665 -0.008 0.024 4.735 C5 #5 N6 #7 3 10 0 1.384 1.369 0.015 0.093 5.829 N6 #7 C7 #8 10 1 0 1.459 1.436 0.023 0.174 4.664 N6 #7 H6 #19 10 28 0 1.013 1.015 -0.002 0.001 6.663 C7 #8 C71 #9 1 1 0 1.591 1.508 0.083 1.802 4.258 C7 #8 C8 #11 1 1 0 1.540 1.508 0.032 0.302 4.258 C7 #8 C9 #12 1 1 0 1.532 1.508 0.024 0.168 4.258 C71 #9 N71 #10 1 8 0 1.472 1.451 0.021 0.150 5.084 N71 #10 C10 #13 8 1 0 1.459 1.451 0.008 0.023 5.084 N71 #10 C11 #14 8 1 0 1.461 1.451 0.010 0.036 5.084 C8 #11 H81 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #11 H82 #21 1 5 0 1.098 1.093 0.005 0.007 4.766 C8 #11 H83 #22 1 5 0 1.092 1.093 -0.001 0.000 4.766 C9 #12 H91 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #12 H92 #24 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #12 H93 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #13 H101 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #13 H102 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #13 H103 #28 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #14 H111 #29 1 5 0 1.097 1.093 0.004 0.004 4.766 C11 #14 H112 #30 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #14 H113 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 6.0558 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C71 1 15 1 0 95.046 97.335 -2.289 0.193 1.654 S1 C2 #2 C3 15 1 1 0 104.926 107.397 -2.471 0.101 0.743 S1 C2 #2 H21 15 1 5 0 111.570 109.609 1.961 0.048 0.576 S1 C2 #2 H22 15 1 5 0 108.192 109.609 -1.417 0.026 0.576 C3 C2 #2 H21 1 1 5 0 112.119 110.549 1.570 0.034 0.636 C3 C2 #2 H22 1 1 5 0 111.226 110.549 0.677 0.006 0.636 H21 C2 #2 H22 5 1 5 0 108.724 108.836 -0.112 0.000 0.516 C2 C3 #3 N4 1 1 10 0 106.681 109.960 -3.279 0.253 1.050 C2 C3 #3 H31 1 1 5 0 110.974 110.549 0.425 0.003 0.636 C2 C3 #3 H32 1 1 5 0 111.295 110.549 0.746 0.008 0.636 N4 C3 #3 H31 10 1 5 0 108.509 107.646 0.863 0.012 0.740 N4 C3 #3 H32 10 1 5 0 112.039 107.646 4.393 0.303 0.740 H31 C3 #3 H32 5 1 5 0 107.350 108.836 -1.486 0.025 0.516 C3 N4 #4 C5 1 10 3 0 120.251 119.600 0.651 0.008 0.821 C3 N4 #4 C71 1 10 1 0 113.286 117.909 -4.623 0.540 1.117 C5 N4 #4 C71 3 10 1 0 109.569 119.600 -10.031 1.938 0.821 N4 C5 #5 S5 10 3 16 0 128.799 123.150 5.649 0.675 1.005 N4 C5 #5 N6 10 3 10 0 109.273 114.923 -5.650 1.172 1.612 S5 C5 #5 N6 16 3 10 0 121.926 123.150 -1.224 0.033 1.005 C5 N6 #7 C7 3 10 1 0 111.209 119.600 -8.391 1.342 0.821 C5 N6 #7 H6 3 10 28 0 120.298 120.277 0.021 0.000 0.575 C7 N6 #7 H6 1 10 28 0 125.005 120.066 4.939 0.285 0.552 N6 C7 #8 C71 10 1 1 0 101.482 109.960 -8.478 1.753 1.050 N6 C7 #8 C8 10 1 1 0 105.711 109.960 -4.249 0.428 1.050 N6 C7 #8 C9 10 1 1 0 110.498 109.960 0.538 0.007 1.050 C71 C7 #8 C8 1 1 1 0 114.560 109.608 4.952 0.442 0.851 C71 C7 #8 C9 1 1 1 0 115.591 109.608 5.983 0.640 0.851 C8 C7 #8 C9 1 1 1 0 108.352 109.608 -1.256 0.030 0.851 S1 C71 #9 N4 15 1 10 0 99.928 110.502 -10.574 3.056 1.161 S1 C71 #9 C7 15 1 1 0 113.747 107.397 6.350 0.628 0.743 S1 C71 #9 N71 15 1 8 0 105.332 112.356 -7.024 1.271 1.120 N4 C71 #9 C7 10 1 1 0 102.738 109.960 -7.222 1.261 1.050 N4 C71 #9 N71 10 1 8 0 110.251 108.683 1.568 0.067 1.258 C7 C71 #9 N71 1 1 8 0 122.546 108.290 14.256 3.117 0.777 C71 N71 #10 C10 1 8 1 0 116.789 107.018 9.771 2.126 1.090 C71 N71 #10 C11 1 8 1 0 114.476 107.018 7.458 1.260 1.090 C10 N71 #10 C11 1 8 1 0 110.282 107.018 3.264 0.249 1.090 C7 C8 #11 H81 1 1 5 0 111.898 110.549 1.349 0.025 0.636 C7 C8 #11 H82 1 1 5 0 110.585 110.549 0.036 0.000 0.636 C7 C8 #11 H83 1 1 5 0 112.357 110.549 1.808 0.045 0.636 H81 C8 #11 H82 5 1 5 0 105.905 108.836 -2.931 0.099 0.516 H81 C8 #11 H83 5 1 5 0 109.009 108.836 0.173 0.000 0.516 H82 C8 #11 H83 5 1 5 0 106.759 108.836 -2.077 0.049 0.516 C7 C9 #12 H91 1 1 5 0 111.449 110.549 0.900 0.011 0.636 C7 C9 #12 H92 1 1 5 0 110.852 110.549 0.303 0.001 0.636 C7 C9 #12 H93 1 1 5 0 112.363 110.549 1.814 0.045 0.636 H91 C9 #12 H92 5 1 5 0 107.594 108.836 -1.242 0.018 0.516 H91 C9 #12 H93 5 1 5 0 108.599 108.836 -0.237 0.001 0.516 H92 C9 #12 H93 5 1 5 0 105.709 108.836 -3.127 0.113 0.516 N71 C10 #13 H101 8 1 5 0 112.941 110.297 2.644 0.098 0.653 N71 C10 #13 H102 8 1 5 0 113.338 110.297 3.041 0.130 0.653 N71 C10 #13 H103 8 1 5 0 109.437 110.297 -0.860 0.011 0.653 H101 C10 #13 H102 5 1 5 0 108.467 108.836 -0.369 0.002 0.516 H101 C10 #13 H103 5 1 5 0 105.376 108.836 -3.460 0.139 0.516 H102 C10 #13 H103 5 1 5 0 106.808 108.836 -2.028 0.047 0.516 N71 C11 #14 H111 8 1 5 0 110.063 110.297 -0.234 0.001 0.653 N71 C11 #14 H112 8 1 5 0 112.866 110.297 2.569 0.093 0.653 N71 C11 #14 H113 8 1 5 0 112.578 110.297 2.281 0.073 0.653 H111 C11 #14 H112 5 1 5 0 107.449 108.836 -1.387 0.022 0.516 H111 C11 #14 H113 5 1 5 0 105.602 108.836 -3.234 0.121 0.516 H112 C11 #14 H113 5 1 5 0 107.901 108.836 -0.935 0.010 0.516 TOTAL ANGLE STRAIN ENERGY = 24.4911 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C71 1 15 1 0 95.046 -2.289 0.012 -0.009 0.125 C71 S1 #1 C2 1 15 1 0 95.046 -2.289 0.112 -0.080 0.125 S1 C2 #2 C3 15 1 1 0 104.926 -2.471 0.012 -0.017 0.217 C3 C2 #2 S1 1 1 15 0 104.926 -2.471 0.011 -0.010 0.139 S1 C2 #2 H21 15 1 5 0 111.570 1.961 0.012 0.015 0.255 H21 C2 #2 S1 5 1 15 0 111.570 1.961 0.000 0.000 0.018 S1 C2 #2 H22 15 1 5 0 108.192 -1.417 0.012 -0.011 0.255 H22 C2 #2 S1 5 1 15 0 108.192 -1.417 0.001 0.000 0.018 C3 C2 #2 H21 1 1 5 0 112.119 1.570 0.011 0.010 0.227 H21 C2 #2 C3 5 1 1 0 112.119 1.570 0.000 0.000 0.070 C3 C2 #2 H22 1 1 5 0 111.226 0.677 0.011 0.004 0.227 H22 C2 #2 C3 5 1 1 0 111.226 0.677 0.001 0.000 0.070 H21 C2 #2 H22 5 1 5 0 108.724 -0.112 0.000 0.000 0.115 H22 C2 #2 H21 5 1 5 0 108.724 -0.112 0.001 0.000 0.115 C2 C3 #3 N4 1 1 10 0 106.681 -3.279 0.011 -0.017 0.187 N4 C3 #3 C2 10 1 1 0 106.681 -3.279 0.021 -0.059 0.338 C2 C3 #3 H31 1 1 5 0 110.974 0.425 0.011 0.003 0.227 H31 C3 #3 C2 5 1 1 0 110.974 0.425 0.003 0.000 0.070 C2 C3 #3 H32 1 1 5 0 111.295 0.746 0.011 0.005 0.227 H32 C3 #3 C2 5 1 1 0 111.295 0.746 0.000 0.000 0.070 N4 C3 #3 H31 10 1 5 0 108.509 0.863 0.021 0.012 0.261 H31 C3 #3 N4 5 1 10 0 108.509 0.863 0.003 0.000 0.043 N4 C3 #3 H32 10 1 5 0 112.039 4.393 0.021 0.061 0.261 H32 C3 #3 N4 5 1 10 0 112.039 4.393 0.000 0.000 0.043 H31 C3 #3 H32 5 1 5 0 107.350 -1.486 0.003 -0.001 0.115 H32 C3 #3 H31 5 1 5 0 107.350 -1.486 0.000 0.000 0.115 C3 N4 #4 C5 1 10 3 0 120.251 0.651 0.021 -0.001 -0.021 C5 N4 #4 C3 3 10 1 0 120.251 0.651 0.040 0.023 0.340 C3 N4 #4 C71 1 10 1 0 113.286 -4.623 0.021 -0.015 0.063 C71 N4 #4 C3 1 10 1 0 113.286 -4.623 0.031 -0.023 0.063 C5 N4 #4 C71 3 10 1 0 109.569 -10.031 0.040 -0.347 0.340 C71 N4 #4 C5 1 10 3 0 109.569 -10.031 0.031 0.017 -0.021 N4 C5 #5 S5 10 3 16 0 128.799 5.649 0.040 0.172 0.300 S5 C5 #5 N4 16 3 10 0 128.799 5.649 -0.008 -0.059 0.500 N4 C5 #5 N6 10 3 10 0 109.273 -5.650 0.040 -0.603 1.050 N6 C5 #5 N4 10 3 10 0 109.273 -5.650 0.015 -0.226 1.050 S5 C5 #5 N6 16 3 10 0 121.926 -1.224 -0.008 0.013 0.500 N6 C5 #5 S5 10 3 16 0 121.926 -1.224 0.015 -0.014 0.300 C5 N6 #7 C7 3 10 1 0 111.209 -8.391 0.015 -0.109 0.340 C7 N6 #7 C5 1 10 3 0 111.209 -8.391 0.023 0.010 -0.021 C5 N6 #7 H6 3 10 28 0 120.298 0.021 0.015 0.000 0.137 H6 N6 #7 C5 28 10 3 0 120.298 0.021 -0.002 0.000 0.066 C7 N6 #7 H6 1 10 28 0 125.005 4.939 0.023 0.045 0.155 H6 N6 #7 C7 28 10 1 0 125.005 4.939 -0.002 0.001 -0.051 N6 C7 #8 C71 10 1 1 0 101.482 -8.478 0.023 -0.168 0.338 C71 C7 #8 N6 1 1 10 0 101.482 -8.478 0.083 -0.331 0.187 N6 C7 #8 C8 10 1 1 0 105.711 -4.249 0.023 -0.084 0.338 C8 C7 #8 N6 1 1 10 0 105.711 -4.249 0.032 -0.065 0.187 N6 C7 #8 C9 10 1 1 0 110.498 0.538 0.023 0.011 0.338 C9 C7 #8 N6 1 1 10 0 110.498 0.538 0.024 0.006 0.187 C71 C7 #8 C8 1 1 1 0 114.560 4.952 0.083 0.213 0.206 C8 C7 #8 C71 1 1 1 0 114.560 4.952 0.032 0.083 0.206 C71 C7 #8 C9 1 1 1 0 115.591 5.983 0.083 0.258 0.206 C9 C7 #8 C71 1 1 1 0 115.591 5.983 0.024 0.074 0.206 C8 C7 #8 C9 1 1 1 0 108.352 -1.256 0.032 -0.021 0.206 C9 C7 #8 C8 1 1 1 0 108.352 -1.256 0.024 -0.016 0.206 S1 C71 #9 N4 15 1 10 0 99.928 -10.574 0.112 -1.485 0.500 N4 C71 #9 S1 10 1 15 0 99.928 -10.574 0.031 -0.250 0.300 S1 C71 #9 C7 15 1 1 0 113.747 6.350 0.112 0.387 0.217 C7 C71 #9 S1 1 1 15 0 113.747 6.350 0.083 0.184 0.139 S1 C71 #9 N71 15 1 8 0 105.332 -7.024 0.112 -0.986 0.500 N71 C71 #9 S1 8 1 15 0 105.332 -7.024 0.021 -0.109 0.300 N4 C71 #9 C7 10 1 1 0 102.738 -7.222 0.031 -0.192 0.338 C7 C71 #9 N4 1 1 10 0 102.738 -7.222 0.083 -0.282 0.187 N4 C71 #9 N71 10 1 8 0 110.251 1.568 0.031 0.037 0.300 N71 C71 #9 N4 8 1 10 0 110.251 1.568 0.021 0.024 0.300 C7 C71 #9 N71 1 1 8 0 122.546 14.256 0.083 0.405 0.136 N71 C71 #9 C7 8 1 1 0 122.546 14.256 0.021 0.209 0.282 C71 N71 #10 C10 1 8 1 0 116.789 9.771 0.021 0.158 0.312 C10 N71 #10 C71 1 8 1 0 116.789 9.771 0.008 0.061 0.312 C71 N71 #10 C11 1 8 1 0 114.476 7.458 0.021 0.121 0.312 C11 N71 #10 C71 1 8 1 0 114.476 7.458 0.010 0.058 0.312 C10 N71 #10 C11 1 8 1 0 110.282 3.264 0.008 0.020 0.312 C11 N71 #10 C10 1 8 1 0 110.282 3.264 0.010 0.026 0.312 C7 C8 #11 H81 1 1 5 0 111.898 1.349 0.032 0.025 0.227 H81 C8 #11 C7 5 1 1 0 111.898 1.349 0.002 0.001 0.070 C7 C8 #11 H82 1 1 5 0 110.585 0.036 0.032 0.001 0.227 H82 C8 #11 C7 5 1 1 0 110.585 0.036 0.005 0.000 0.070 C7 C8 #11 H83 1 1 5 0 112.357 1.808 0.032 0.033 0.227 H83 C8 #11 C7 5 1 1 0 112.357 1.808 -0.001 0.000 0.070 H81 C8 #11 H82 5 1 5 0 105.905 -2.931 0.002 -0.002 0.115 H82 C8 #11 H81 5 1 5 0 105.905 -2.931 0.005 -0.004 0.115 H81 C8 #11 H83 5 1 5 0 109.009 0.173 0.002 0.000 0.115 H83 C8 #11 H81 5 1 5 0 109.009 0.173 -0.001 0.000 0.115 H82 C8 #11 H83 5 1 5 0 106.759 -2.077 0.005 -0.003 0.115 H83 C8 #11 H82 5 1 5 0 106.759 -2.077 -0.001 0.000 0.115 C7 C9 #12 H91 1 1 5 0 111.449 0.900 0.024 0.012 0.227 H91 C9 #12 C7 5 1 1 0 111.449 0.900 0.001 0.000 0.070 C7 C9 #12 H92 1 1 5 0 110.852 0.303 0.024 0.004 0.227 H92 C9 #12 C7 5 1 1 0 110.852 0.303 0.004 0.000 0.070 C7 C9 #12 H93 1 1 5 0 112.363 1.814 0.024 0.025 0.227 H93 C9 #12 C7 5 1 1 0 112.363 1.814 0.002 0.001 0.070 H91 C9 #12 H92 5 1 5 0 107.594 -1.242 0.001 0.000 0.115 H92 C9 #12 H91 5 1 5 0 107.594 -1.242 0.004 -0.001 0.115 H91 C9 #12 H93 5 1 5 0 108.599 -0.237 0.001 0.000 0.115 H93 C9 #12 H91 5 1 5 0 108.599 -0.237 0.002 0.000 0.115 H92 C9 #12 H93 5 1 5 0 105.709 -3.127 0.004 -0.004 0.115 H93 C9 #12 H92 5 1 5 0 105.709 -3.127 0.002 -0.001 0.115 N71 C10 #13 H101 8 1 5 0 112.941 2.644 0.008 0.019 0.358 H101 C10 #13 N71 5 1 8 0 112.941 2.644 0.001 0.000 0.027 N71 C10 #13 H102 8 1 5 0 113.338 3.041 0.008 0.022 0.358 H102 C10 #13 N71 5 1 8 0 113.338 3.041 0.000 0.000 0.027 N71 C10 #13 H103 8 1 5 0 109.437 -0.860 0.008 -0.006 0.358 H103 C10 #13 N71 5 1 8 0 109.437 -0.860 0.004 0.000 0.027 H101 C10 #13 H102 5 1 5 0 108.467 -0.369 0.001 0.000 0.115 H102 C10 #13 H101 5 1 5 0 108.467 -0.369 0.000 0.000 0.115 H101 C10 #13 H103 5 1 5 0 105.376 -3.460 0.001 -0.001 0.115 H103 C10 #13 H101 5 1 5 0 105.376 -3.460 0.004 -0.004 0.115 H102 C10 #13 H103 5 1 5 0 106.808 -2.028 0.000 0.000 0.115 H103 C10 #13 H102 5 1 5 0 106.808 -2.028 0.004 -0.002 0.115 N71 C11 #14 H111 8 1 5 0 110.063 -0.234 0.010 -0.002 0.358 H111 C11 #14 N71 5 1 8 0 110.063 -0.234 0.004 0.000 0.027 N71 C11 #14 H112 8 1 5 0 112.866 2.569 0.010 0.023 0.358 H112 C11 #14 N71 5 1 8 0 112.866 2.569 0.000 0.000 0.027 N71 C11 #14 H113 8 1 5 0 112.578 2.281 0.010 0.021 0.358 H113 C11 #14 N71 5 1 8 0 112.578 2.281 0.001 0.000 0.027 H111 C11 #14 H112 5 1 5 0 107.449 -1.387 0.004 -0.001 0.115 H112 C11 #14 H111 5 1 5 0 107.449 -1.387 0.000 0.000 0.115 H111 C11 #14 H113 5 1 5 0 105.602 -3.234 0.004 -0.003 0.115 H113 C11 #14 H111 5 1 5 0 105.602 -3.234 0.001 -0.001 0.115 H112 C11 #14 H113 5 1 5 0 107.901 -0.935 0.000 0.000 0.115 H113 C11 #14 H112 5 1 5 0 107.901 -0.935 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.7142 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N4 C5 C71 #9 1 10 3 1 42.787 -0.803 -0.020 C3 N4 C71 C5 #5 1 10 1 3 -39.704 -0.691 -0.020 C5 N4 C71 C3 #3 3 10 1 1 38.517 -0.650 -0.020 N4 C5 S5 N6 #7 10 3 16 10 0.506 0.001 0.130 N4 C5 N6 S5 #6 10 3 10 16 -0.418 0.000 0.130 S5 C5 N6 N4 #4 16 3 10 10 0.464 0.001 0.130 C5 N6 C7 H6 #19 3 10 1 28 17.218 -0.130 -0.020 C5 N6 H6 C7 #8 3 10 28 1 -18.640 -0.152 -0.020 C7 N6 H6 C5 #5 1 10 28 3 19.688 -0.170 -0.020 C71 N71 C10 C11 #14 1 8 1 1 43.357 0.000 0.000 C71 N71 C11 C10 #13 1 8 1 1 -42.327 0.000 0.000 C10 N71 C11 C71 #9 1 8 1 1 40.796 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.5947 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 C3 #3 N4 15 1 1 10 5 34.896 0.480 0.200 -0.800 1.500 S1 C2 #2 C3 #3 H31 15 1 1 5 0 -83.125 0.123 1.142 -0.644 0.367 S1 C2 #2 C3 #3 H32 15 1 1 5 0 157.390 0.063 1.142 -0.644 0.367 S1 C71 #9 N4 #4 C3 15 1 10 1 5 38.428 0.000 0.000 0.000 0.000 S1 C71 #9 N4 #4 C5 15 1 10 3 0 -98.886 0.724 0.000 0.000 1.000 S1 C71 #9 C7 #8 N6 15 1 1 10 0 83.945 0.103 0.000 0.000 0.300 S1 C71 #9 C7 #8 C8 15 1 1 1 0 -162.688 0.046 -0.714 0.698 0.000 S1 C71 #9 C7 #8 C9 15 1 1 1 0 -35.624 -0.410 -0.714 0.698 0.000 S1 C71 #9 N71 #10 C10 15 1 8 1 0 -154.817 0.133 0.000 -0.300 0.500 S1 C71 #9 N71 #10 C11 15 1 8 1 0 74.149 -0.212 0.000 -0.300 0.500 C2 S1 #1 C71 #9 N4 1 15 1 10 5 -13.339 0.297 0.000 0.000 0.336 C2 S1 #1 C71 #9 C7 1 15 1 1 0 -122.096 0.273 -1.047 0.170 0.398 C2 S1 #1 C71 #9 N71 1 15 1 8 0 101.013 0.309 0.000 0.000 0.400 C2 C3 #3 N4 #4 C5 1 1 10 3 0 81.179 0.348 -1.027 0.694 0.948 C2 C3 #3 N4 #4 C71 1 1 10 1 5 -51.130 0.000 0.000 0.000 0.000 C3 C2 #2 S1 #1 C71 1 1 15 1 5 -11.926 0.304 0.000 0.000 0.336 C3 N4 #4 C5 #5 S5 1 10 3 16 0 39.448 2.422 0.000 6.000 0.000 C3 N4 #4 C5 #5 N6 1 10 3 10 0 -140.017 2.477 0.000 6.000 0.000 C3 N4 #4 C71 #9 C7 1 10 1 1 0 155.732 0.106 0.000 0.000 0.300 C3 N4 #4 C71 #9 N71 1 10 1 8 0 -72.102 0.029 0.000 0.000 0.300 N4 C3 #3 C2 #2 H21 10 1 1 5 0 156.164 0.146 0.000 0.000 0.427 N4 C3 #3 C2 #2 H22 10 1 1 5 0 -81.858 0.125 0.000 0.000 0.427 N4 C5 #5 N6 #7 C7 10 3 10 1 5 -10.643 0.205 0.000 6.000 0.000 N4 C5 #5 N6 #7 H6 10 3 10 28 0 -170.593 0.170 0.000 3.495 1.291 N4 C71 #9 C7 #8 N6 10 1 1 10 5 -23.067 1.086 0.200 -0.800 1.500 N4 C71 #9 C7 #8 C8 10 1 1 1 0 90.301 0.152 0.000 0.000 0.300 N4 C71 #9 C7 #8 C9 10 1 1 1 0 -142.636 0.206 0.000 0.000 0.300 N4 C71 #9 N71 #10 C10 10 1 8 1 0 -47.858 -0.116 0.000 -0.300 0.500 N4 C71 #9 N71 #10 C11 10 1 8 1 0 -178.891 0.000 0.000 -0.300 0.500 C5 N4 #4 C3 #3 H31 3 10 1 5 0 -159.193 0.109 -2.099 1.363 0.021 C5 N4 #4 C3 #3 H32 3 10 1 5 0 -40.847 -1.256 -2.099 1.363 0.021 C5 N4 #4 C71 #9 C7 3 10 1 1 5 18.418 0.000 0.000 0.000 0.000 C5 N4 #4 C71 #9 N71 3 10 1 8 0 150.584 0.485 0.000 0.000 1.000 C5 N6 #7 C7 #8 C71 3 10 1 1 5 21.075 0.000 0.000 0.000 0.000 C5 N6 #7 C7 #8 C8 3 10 1 1 0 -98.775 0.927 -1.027 0.694 0.948 C5 N6 #7 C7 #8 C9 3 10 1 1 0 144.202 0.756 -1.027 0.694 0.948 S5 C5 #5 N4 #4 C71 16 3 10 1 0 173.317 0.081 0.000 6.000 0.000 S5 C5 #5 N6 #7 C7 16 3 10 1 0 169.849 0.186 0.000 6.000 0.000 S5 C5 #5 N6 #7 H6 16 3 10 28 0 9.899 0.177 0.000 6.000 0.000 N6 C5 #5 N4 #4 C71 10 3 10 1 5 -6.147 0.069 0.000 6.000 0.000 N6 C7 #8 C71 #9 N71 10 1 1 8 0 -147.486 0.170 0.000 0.000 0.300 N6 C7 #8 C8 #11 H81 10 1 1 5 0 57.713 0.002 0.000 0.000 0.427 N6 C7 #8 C8 #11 H82 10 1 1 5 0 -60.091 0.000 0.000 0.000 0.427 N6 C7 #8 C8 #11 H83 10 1 1 5 0 -179.269 0.000 0.000 0.000 0.427 N6 C7 #8 C9 #12 H91 10 1 1 5 0 -173.862 0.011 0.000 0.000 0.427 N6 C7 #8 C9 #12 H92 10 1 1 5 0 66.325 0.012 0.000 0.000 0.427 N6 C7 #8 C9 #12 H93 10 1 1 5 0 -51.709 0.020 0.000 0.000 0.427 C7 C71 #9 N71 #10 C10 1 1 8 1 0 73.090 0.467 -0.439 0.786 0.272 C7 C71 #9 N71 #10 C11 1 1 8 1 0 -57.943 0.229 -0.439 0.786 0.272 C71 S1 #1 C2 #2 H21 1 15 1 5 0 -133.554 0.449 1.143 -0.231 0.447 C71 S1 #1 C2 #2 H22 1 15 1 5 0 106.890 0.590 1.143 -0.231 0.447 C71 N4 #4 C3 #3 H31 1 10 1 5 0 68.498 0.038 0.000 0.000 0.779 C71 N4 #4 C3 #3 H32 1 10 1 5 0 -173.156 0.025 0.000 0.000 0.779 C71 C7 #8 N6 #7 H6 1 1 10 28 0 179.890 0.000 0.552 -0.380 0.326 C71 C7 #8 C8 #11 H81 1 1 1 5 0 -53.135 0.116 0.639 -0.630 0.264 C71 C7 #8 C8 #11 H82 1 1 1 5 0 -170.939 0.003 0.639 -0.630 0.264 C71 C7 #8 C8 #11 H83 1 1 1 5 0 69.883 -0.109 0.639 -0.630 0.264 C71 C7 #8 C9 #12 H91 1 1 1 5 0 -59.364 0.016 0.639 -0.630 0.264 C71 C7 #8 C9 #12 H92 1 1 1 5 0 -179.177 0.000 0.639 -0.630 0.264 C71 C7 #8 C9 #12 H93 1 1 1 5 0 62.789 -0.031 0.639 -0.630 0.264 C71 N71 #10 C10 #13 H101 1 8 1 5 0 47.750 0.174 0.393 -0.385 0.562 C71 N71 #10 C10 #13 H102 1 8 1 5 0 -76.114 -0.025 0.393 -0.385 0.562 C71 N71 #10 C10 #13 H103 1 8 1 5 0 164.795 0.065 0.393 -0.385 0.562 C71 N71 #10 C11 #14 H111 1 8 1 5 0 -169.716 0.031 0.393 -0.385 0.562 C71 N71 #10 C11 #14 H112 1 8 1 5 0 70.252 -0.039 0.393 -0.385 0.562 C71 N71 #10 C11 #14 H113 1 8 1 5 0 -52.203 0.100 0.393 -0.385 0.562 N71 C71 #9 C7 #8 C8 8 1 1 1 0 -34.119 -0.894 -1.420 -0.092 1.101 N71 C71 #9 C7 #8 C9 8 1 1 1 0 92.945 -0.130 -1.420 -0.092 1.101 C8 C7 #8 N6 #7 H6 1 1 10 28 0 60.040 0.129 0.552 -0.380 0.326 C8 C7 #8 C9 #12 H91 1 1 1 5 0 70.759 -0.116 0.639 -0.630 0.264 C8 C7 #8 C9 #12 H92 1 1 1 5 0 -49.054 0.191 0.639 -0.630 0.264 C8 C7 #8 C9 #12 H93 1 1 1 5 0 -167.088 0.006 0.639 -0.630 0.264 C9 C7 #8 N6 #7 H6 1 1 10 28 0 -56.984 0.161 0.552 -0.380 0.326 C9 C7 #8 C8 #11 H81 1 1 1 5 0 176.175 0.001 0.639 -0.630 0.264 C9 C7 #8 C8 #11 H82 1 1 1 5 0 58.371 0.031 0.639 -0.630 0.264 C9 C7 #8 C8 #11 H83 1 1 1 5 0 -60.807 -0.005 0.639 -0.630 0.264 C10 N71 #10 C11 #14 H111 1 8 1 5 0 56.164 0.046 0.393 -0.385 0.562 C10 N71 #10 C11 #14 H112 1 8 1 5 0 -63.868 -0.022 0.393 -0.385 0.562 C10 N71 #10 C11 #14 H113 1 8 1 5 0 173.677 0.012 0.393 -0.385 0.562 C11 N71 #10 C10 #13 H101 1 8 1 5 0 -179.298 0.000 0.393 -0.385 0.562 C11 N71 #10 C10 #13 H102 1 8 1 5 0 56.838 0.038 0.393 -0.385 0.562 C11 N71 #10 C10 #13 H103 1 8 1 5 0 -62.253 -0.012 0.393 -0.385 0.562 H21 C2 #2 C3 #3 H31 5 1 1 5 0 38.143 -0.183 0.284 -1.386 0.314 H21 C2 #2 C3 #3 H32 5 1 1 5 0 -81.341 -1.103 0.284 -1.386 0.314 H22 C2 #2 C3 #3 H31 5 1 1 5 0 160.121 -0.074 0.284 -1.386 0.314 H22 C2 #2 C3 #3 H32 5 1 1 5 0 40.637 -0.264 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 11.2492 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -56.669 22.614 63.013 -40.399 -80.298 1.015 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 S1 #1 3.355 0.782 1.891 -1.109 -16.823 4.198 0.129 C5 #5 C2 #2 3.136 0.480 1.097 -0.617 8.990 3.961 0.068 S5 #6 S1 #1 4.720 -0.246 0.154 -0.401 12.168 4.529 0.263 S5 #6 C2 #2 3.995 -0.060 0.366 -0.426 -7.176 4.372 0.118 S5 #6 C3 #3 3.296 1.719 3.191 -1.472 -8.488 4.372 0.118 N6 #7 S1 #1 3.411 0.494 1.441 -0.948 24.167 4.162 0.130 N6 #7 C2 #2 3.849 -0.069 0.086 -0.156 -14.301 3.914 0.070 N6 #7 C3 #3 3.546 -0.026 0.240 -0.266 -15.175 3.914 0.070 C7 #8 C2 #2 3.948 -0.068 0.066 -0.133 4.300 3.938 0.068 C7 #8 C3 #3 3.704 -0.055 0.147 -0.202 5.975 3.938 0.068 C7 #8 S5 #6 3.920 -0.021 0.460 -0.481 -7.154 4.372 0.118 C71 #9 S5 #6 3.970 -0.048 0.394 -0.443 -18.835 4.372 0.118 N71 #10 C2 #2 3.515 0.014 0.330 -0.316 -13.016 3.984 0.070 N71 #10 C3 #3 3.013 0.973 1.826 -0.853 -19.765 3.984 0.070 N71 #10 C5 #5 3.586 -0.010 0.278 -0.288 -27.739 4.006 0.070 N71 #10 S5 #6 5.119 -0.075 0.017 -0.093 19.773 4.401 0.125 N71 #10 N6 #7 3.704 -0.055 0.167 -0.222 39.229 3.962 0.072 C8 #11 S1 #1 4.331 -0.122 0.081 -0.203 0.000 4.180 0.128 C8 #11 N4 #4 3.250 0.201 0.669 -0.468 0.000 3.914 0.070 C8 #11 C5 #5 3.178 0.383 0.950 -0.566 0.000 3.961 0.068 C8 #11 S5 #6 4.552 -0.111 0.070 -0.181 0.000 4.372 0.118 C8 #11 N71 #10 3.125 0.575 1.250 -0.675 0.000 3.984 0.070 C9 #12 S1 #1 3.193 1.556 3.023 -1.467 0.000 4.180 0.128 C9 #12 N4 #4 3.707 -0.060 0.139 -0.199 0.000 3.914 0.070 C9 #12 C5 #5 3.600 -0.029 0.224 -0.253 0.000 3.961 0.068 C9 #12 S5 #6 5.069 -0.072 0.017 -0.089 0.000 4.372 0.118 C9 #12 N71 #10 3.591 -0.020 0.255 -0.275 0.000 3.984 0.070 C10 #13 S1 #1 4.052 -0.124 0.190 -0.314 -7.541 4.180 0.128 C10 #13 C2 #2 4.485 -0.045 0.012 -0.058 4.547 3.938 0.068 C10 #13 C3 #3 3.525 -0.010 0.269 -0.279 7.526 3.938 0.068 C10 #13 N4 #4 2.853 1.557 2.637 -1.080 -15.293 3.914 0.070 C10 #13 C5 #5 3.936 -0.068 0.073 -0.141 11.246 3.961 0.068 C10 #13 S5 #6 5.267 -0.059 0.010 -0.069 -6.407 4.372 0.118 C10 #13 N6 #7 4.223 -0.059 0.026 -0.085 -15.321 3.914 0.070 C10 #13 C7 #8 3.375 0.081 0.451 -0.370 5.892 3.938 0.068 C10 #13 C8 #11 3.204 0.297 0.814 -0.518 0.000 3.938 0.068 C10 #13 C9 #12 4.545 -0.042 0.010 -0.053 0.000 3.938 0.068 C11 #14 S1 #1 3.243 1.243 2.570 -1.328 -9.393 4.180 0.128 C11 #14 C2 #2 4.527 -0.043 0.011 -0.054 4.505 3.938 0.068 C11 #14 C3 #3 4.350 -0.052 0.019 -0.071 6.115 3.938 0.068 C11 #14 N4 #4 3.742 -0.064 0.123 -0.187 -11.706 3.914 0.070 C11 #14 N6 #7 4.528 -0.043 0.010 -0.054 -14.298 3.914 0.070 C11 #14 C7 #8 3.206 0.293 0.809 -0.516 6.198 3.938 0.068 C11 #14 C8 #11 3.491 0.005 0.303 -0.297 0.000 3.938 0.068 C11 #14 C9 #12 3.551 -0.020 0.246 -0.266 0.000 3.938 0.068 H21 #15 N4 #4 3.328 -0.023 0.070 -0.093 0.000 3.563 0.030 H21 #15 C71 #9 3.613 -0.028 0.027 -0.055 0.000 3.599 0.028 H22 #16 N4 #4 2.834 0.195 0.458 -0.263 0.000 3.563 0.030 H22 #16 C5 #5 3.089 0.043 0.200 -0.158 0.000 3.633 0.027 H22 #16 S5 #6 3.625 0.022 0.208 -0.186 0.000 4.159 0.038 H22 #16 N6 #7 3.777 -0.027 0.014 -0.041 0.000 3.563 0.030 H22 #16 C71 #9 3.361 -0.021 0.066 -0.088 0.000 3.599 0.028 H31 #17 S1 #1 3.060 0.408 0.858 -0.450 0.000 3.929 0.044 H31 #17 C5 #5 3.355 -0.018 0.075 -0.092 0.000 3.633 0.027 H31 #17 S5 #6 4.221 -0.038 0.031 -0.069 0.000 4.159 0.038 H31 #17 C71 #9 2.749 0.340 0.662 -0.321 0.000 3.599 0.028 H31 #17 N71 #10 2.741 0.451 0.816 -0.365 0.000 3.667 0.028 H31 #17 C10 #13 3.073 0.038 0.195 -0.157 0.000 3.599 0.028 H31 #17 H21 #15 2.416 0.094 0.259 -0.165 0.000 2.970 0.022 H31 #17 H22 #16 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H32 #18 S1 #1 3.621 -0.028 0.124 -0.152 0.000 3.929 0.044 H32 #18 C5 #5 2.699 0.483 0.859 -0.376 0.000 3.633 0.027 H32 #18 S5 #6 2.909 1.357 2.122 -0.765 0.000 4.159 0.038 H32 #18 C71 #9 3.398 -0.024 0.058 -0.082 0.000 3.599 0.028 H32 #18 H21 #15 2.678 -0.006 0.078 -0.085 0.000 2.970 0.022 H32 #18 H22 #16 2.418 0.093 0.257 -0.164 0.000 2.970 0.022 H6 #19 S5 #6 2.828 -0.027 0.040 -0.067 -12.166 2.912 0.028 H6 #19 C71 #9 3.357 -0.032 0.024 -0.056 21.644 3.276 0.033 H6 #19 C8 #11 2.775 0.057 0.252 -0.195 0.000 3.276 0.033 H6 #19 C9 #12 2.845 0.023 0.189 -0.166 0.000 3.276 0.033 H81 #20 N4 #4 3.038 0.042 0.210 -0.168 0.000 3.563 0.030 H81 #20 C5 #5 2.994 0.093 0.286 -0.193 0.000 3.633 0.027 H81 #20 S5 #6 4.176 -0.038 0.036 -0.074 0.000 4.159 0.038 H81 #20 N6 #7 2.641 0.538 0.951 -0.413 0.000 3.563 0.030 H81 #20 C71 #9 2.859 0.187 0.437 -0.250 0.000 3.599 0.028 H81 #20 N71 #10 3.199 0.015 0.150 -0.135 0.000 3.667 0.028 H81 #20 C9 #12 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H81 #20 C10 #13 2.840 0.209 0.470 -0.261 0.000 3.599 0.028 H81 #20 C11 #14 3.881 -0.024 0.011 -0.034 0.000 3.599 0.028 H82 #21 C5 #5 3.666 -0.027 0.024 -0.052 0.000 3.633 0.027 H82 #21 N6 #7 2.642 0.537 0.949 -0.412 0.000 3.563 0.030 H82 #21 C71 #9 3.575 -0.028 0.031 -0.059 0.000 3.599 0.028 H82 #21 C9 #12 2.721 0.392 0.736 -0.343 0.000 3.599 0.028 H82 #21 H6 #19 2.608 -0.016 0.050 -0.066 0.000 2.792 0.021 H83 #22 N6 #7 3.370 -0.025 0.060 -0.085 0.000 3.563 0.030 H83 #22 C71 #9 2.993 0.077 0.263 -0.186 0.000 3.599 0.028 H83 #22 N71 #10 3.027 0.091 0.284 -0.193 0.000 3.667 0.028 H83 #22 C9 #12 2.765 0.314 0.623 -0.310 0.000 3.599 0.028 H83 #22 C10 #13 3.069 0.040 0.198 -0.158 0.000 3.599 0.028 H83 #22 C11 #14 2.972 0.091 0.286 -0.195 0.000 3.599 0.028 H91 #23 S1 #1 3.368 0.052 0.295 -0.242 0.000 3.929 0.044 H91 #23 N6 #7 3.412 -0.027 0.051 -0.079 0.000 3.563 0.030 H91 #23 C71 #9 2.910 0.138 0.361 -0.223 0.000 3.599 0.028 H91 #23 N71 #10 3.437 -0.022 0.063 -0.085 0.000 3.667 0.028 H91 #23 C8 #11 2.835 0.216 0.480 -0.264 0.000 3.599 0.028 H91 #23 C11 #14 2.961 0.098 0.297 -0.199 0.000 3.599 0.028 H91 #23 H83 #22 2.673 -0.005 0.080 -0.086 0.000 2.970 0.022 H92 #24 S1 #1 4.249 -0.037 0.016 -0.053 0.000 3.929 0.044 H92 #24 N6 #7 2.778 0.268 0.567 -0.299 0.000 3.563 0.030 H92 #24 C71 #9 3.586 -0.028 0.029 -0.057 0.000 3.599 0.028 H92 #24 C8 #11 2.649 0.554 0.961 -0.407 0.000 3.599 0.028 H92 #24 H6 #19 2.776 -0.021 0.023 -0.044 0.000 2.792 0.021 H92 #24 H82 #21 2.416 0.094 0.259 -0.165 0.000 2.970 0.022 H92 #24 H83 #22 2.971 -0.022 0.021 -0.043 0.000 2.970 0.022 H93 #25 S1 #1 2.840 1.096 1.822 -0.726 0.000 3.929 0.044 H93 #25 C5 #5 3.712 -0.027 0.021 -0.048 0.000 3.633 0.027 H93 #25 N6 #7 2.688 0.428 0.796 -0.368 0.000 3.563 0.030 H93 #25 C71 #9 2.950 0.106 0.310 -0.204 0.000 3.599 0.028 H93 #25 C8 #11 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H101 #26 S1 #1 4.284 -0.036 0.014 -0.050 0.000 3.929 0.044 H101 #26 C3 #3 3.039 0.053 0.222 -0.169 0.000 3.599 0.028 H101 #26 N4 #4 2.481 1.110 1.724 -0.614 0.000 3.563 0.030 H101 #26 C5 #5 3.519 -0.026 0.041 -0.068 0.000 3.633 0.027 H101 #26 S5 #6 4.603 -0.029 0.010 -0.039 0.000 4.159 0.038 H101 #26 C7 #8 3.646 -0.028 0.024 -0.052 0.000 3.599 0.028 H101 #26 C71 #9 2.731 0.374 0.710 -0.336 0.000 3.599 0.028 H101 #26 C8 #11 3.537 -0.028 0.035 -0.063 0.000 3.599 0.028 H101 #26 C11 #14 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028 H101 #26 H31 #17 2.607 0.007 0.108 -0.101 0.000 2.970 0.022 H101 #26 H81 #20 2.905 -0.021 0.029 -0.050 0.000 2.970 0.022 H102 #27 N4 #4 3.405 -0.027 0.053 -0.080 0.000 3.563 0.030 H102 #27 C7 #8 3.297 -0.015 0.084 -0.099 0.000 3.599 0.028 H102 #27 C71 #9 2.937 0.116 0.326 -0.210 0.000 3.599 0.028 H102 #27 C8 #11 2.639 0.581 0.999 -0.418 0.000 3.599 0.028 H102 #27 C11 #14 2.671 0.502 0.889 -0.387 0.000 3.599 0.028 H102 #27 H81 #20 2.239 0.313 0.582 -0.269 0.000 2.970 0.022 H102 #27 H83 #22 2.342 0.163 0.365 -0.202 0.000 2.970 0.022 H103 #28 N4 #4 3.777 -0.027 0.014 -0.041 0.000 3.563 0.030 H103 #28 C71 #9 3.407 -0.024 0.056 -0.080 0.000 3.599 0.028 H103 #28 C11 #14 2.657 0.535 0.935 -0.400 0.000 3.599 0.028 H111 #29 S1 #1 4.063 -0.043 0.029 -0.071 0.000 3.929 0.044 H111 #29 C71 #9 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028 H111 #29 C10 #13 2.618 0.641 1.081 -0.440 0.000 3.599 0.028 H111 #29 H102 #27 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022 H111 #29 H103 #28 2.403 0.104 0.275 -0.171 0.000 2.970 0.022 H112 #30 S1 #1 3.907 -0.045 0.048 -0.092 0.000 3.929 0.044 H112 #30 C7 #8 3.030 0.057 0.229 -0.172 0.000 3.599 0.028 H112 #30 C71 #9 2.850 0.198 0.452 -0.255 0.000 3.599 0.028 H112 #30 C8 #11 2.941 0.112 0.321 -0.208 0.000 3.599 0.028 H112 #30 C9 #12 3.231 -0.006 0.108 -0.113 0.000 3.599 0.028 H112 #30 C10 #13 2.719 0.397 0.742 -0.345 0.000 3.599 0.028 H112 #30 H83 #22 2.175 0.455 0.778 -0.324 0.000 2.970 0.022 H112 #30 H91 #23 2.540 0.028 0.147 -0.119 0.000 2.970 0.022 H112 #30 H102 #27 2.535 0.030 0.150 -0.121 0.000 2.970 0.022 H112 #30 H103 #28 3.105 -0.020 0.012 -0.032 0.000 2.970 0.022 H113 #31 S1 #1 2.814 1.221 1.991 -0.770 0.000 3.929 0.044 H113 #31 C7 #8 3.434 -0.025 0.051 -0.076 0.000 3.599 0.028 H113 #31 C71 #9 2.713 0.409 0.759 -0.350 0.000 3.599 0.028 H113 #31 C9 #12 3.390 -0.023 0.060 -0.083 0.000 3.599 0.028 H113 #31 C10 #13 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028 H113 #31 H91 #23 2.693 -0.008 0.073 -0.082 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N-DIMETHYL-N'-(1-METHYL-1-(4,5-DIHYDRO-1,3-THIAZOL-2-YL)P 981051412 New Structure Name/Conformational Index: FENJOX RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C2 #2 C=N N3 #3 N=C C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR N10 #10 NC=S C11 #11 C=SN S11 #12 S=C N12 #13 NC=S C13 #14 CR C14 #15 CR H41 #16 HC H51 #17 HC H52 #18 HC H71 #19 HC H72 #20 HC H81 #21 HC H82 #22 HC H83 #23 HC H91 #24 HC H92 #25 HC H93 #26 HC H10 #27 HNCS H131 #28 HC H132 #29 HC H133 #30 HC H141 #31 HC H142 #32 HC H143 #33 HC H1 #34 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C2 #2 3 N3 #3 9 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 N10 #10 10 C11 #11 3 S11 #12 16 N12 #13 10 C13 #14 1 C14 #15 1 H41 #16 5 H51 #17 5 H52 #18 5 H71 #19 5 H72 #20 5 H81 #21 5 H82 #22 5 H83 #23 5 H91 #24 5 H92 #25 5 H93 #26 5 H10 #27 28 H131 #28 5 H132 #29 5 H133 #30 5 H141 #31 5 H142 #32 5 H143 #33 5 H1 #34 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N10 #10 0.000 C11 #11 0.000 S11 #12 0.000 N12 #13 0.000 C13 #14 0.000 C14 #15 0.000 H41 #16 0.000 H51 #17 0.000 H52 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 H10 #27 0.000 H131 #28 0.000 H132 #29 0.000 H133 #30 0.000 H141 #31 0.000 H142 #32 0.000 H143 #33 0.000 H1 #34 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 C2 #2 0.530 N3 #3 -0.696 C4 #4 0.246 C5 #5 0.230 C6 #6 0.361 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N10 #10 -0.730 C11 #11 0.500 S11 #12 -0.380 N12 #13 -0.660 C13 #14 0.300 C14 #15 0.300 H41 #16 0.000 H51 #17 0.000 H52 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 H10 #27 0.370 H131 #28 0.000 H132 #29 0.000 H133 #30 0.000 H141 #31 0.000 H142 #32 0.000 H143 #33 0.000 H1 #34 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 2.49169 Bond Stretching 4.08350 Angle Bending 11.85629 Out-of-Plane Bending -0.25525 Stretch-Bend 1.10891 Bond Torsion Rotatable Bonds 3.56014 Ring Bonds -0.50062 Total Torsion 3.05952 Nonbonded vdW Repulsion 66.64716 vdW Attraction -38.78296 Net vdW 27.86420 Electrostatic -45.22547 RMS gradient = 2.26E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #2 15 3 0 1.754 1.748 0.006 0.009 3.536 S1 #1 C5 #5 15 1 0 1.799 1.805 -0.006 0.007 2.893 C2 #2 N3 #3 3 9 0 1.302 1.290 0.012 0.096 10.077 C2 #2 C6 #6 3 1 0 1.553 1.492 0.061 1.001 4.190 N3 #3 C4 #4 9 1 0 1.477 1.458 0.019 0.125 4.763 C4 #4 C5 #5 1 1 0 1.518 1.508 0.010 0.032 4.258 C4 #4 H41 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #4 H1 #34 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #5 H51 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #5 H52 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #6 C7 #7 1 1 0 1.547 1.508 0.039 0.429 4.258 C6 #6 C9 #9 1 1 0 1.537 1.508 0.029 0.248 4.258 C6 #6 N10 #10 1 10 0 1.493 1.436 0.057 0.974 4.664 C7 #7 C8 #8 1 1 0 1.526 1.508 0.018 0.098 4.258 C7 #7 H71 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #7 H72 #20 1 5 0 1.097 1.093 0.004 0.006 4.766 C8 #8 H81 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #8 H82 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #8 H83 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #9 H91 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #9 H92 #25 1 5 0 1.097 1.093 0.004 0.004 4.766 C9 #9 H93 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 N10 #10 C11 #11 10 3 0 1.376 1.369 0.007 0.021 5.829 N10 #10 H10 #27 10 28 0 1.016 1.015 0.001 0.001 6.663 C11 #11 S11 #12 3 16 0 1.677 1.665 0.012 0.052 4.735 C11 #11 N12 #13 3 10 0 1.406 1.369 0.037 0.534 5.829 N12 #13 C13 #14 10 1 0 1.462 1.436 0.026 0.215 4.664 N12 #13 C14 #15 10 1 0 1.462 1.436 0.026 0.217 4.664 C13 #14 H131 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C13 #14 H132 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #14 H133 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C14 #15 H141 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C14 #15 H142 #32 1 5 0 1.093 1.093 0.000 0.000 4.766 C14 #15 H143 #33 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 4.0835 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 3 15 1 0 89.942 97.326 -7.384 1.665 1.325 S1 C2 #2 N3 15 3 9 0 116.709 119.679 -2.970 0.204 1.036 S1 C2 #2 C6 15 3 1 0 121.017 113.612 7.405 1.167 1.024 N3 C2 #2 C6 9 3 1 0 122.273 119.788 2.485 0.130 0.978 C2 N3 #3 C4 3 9 1 0 109.533 106.409 3.124 0.184 0.878 N3 C4 #4 C5 9 1 1 0 110.045 108.194 1.851 0.084 1.136 N3 C4 #4 H41 9 1 5 0 109.517 109.894 -0.377 0.002 0.733 N3 C4 #4 H1 9 1 5 0 108.880 109.894 -1.014 0.017 0.733 C5 C4 #4 H41 1 1 5 0 110.010 110.549 -0.539 0.004 0.636 C5 C4 #4 H1 1 1 5 0 111.177 110.549 0.628 0.005 0.636 H41 C4 #4 H1 5 1 5 0 107.153 108.836 -1.683 0.032 0.516 S1 C5 #5 C4 15 1 1 0 102.382 107.397 -5.015 0.424 0.743 S1 C5 #5 H51 15 1 5 0 109.043 109.609 -0.566 0.004 0.576 S1 C5 #5 H52 15 1 5 0 112.449 109.609 2.840 0.100 0.576 C4 C5 #5 H51 1 1 5 0 110.950 110.549 0.401 0.002 0.636 C4 C5 #5 H52 1 1 5 0 112.505 110.549 1.956 0.053 0.636 H51 C5 #5 H52 5 1 5 0 109.335 108.836 0.499 0.003 0.516 C2 C6 #6 C7 3 1 1 0 109.417 107.517 1.900 0.061 0.777 C2 C6 #6 C9 3 1 1 0 108.531 107.517 1.014 0.017 0.777 C2 C6 #6 N10 3 1 10 0 103.675 102.655 1.020 0.014 0.634 C7 C6 #6 C9 1 1 1 0 111.377 109.608 1.769 0.058 0.851 C7 C6 #6 N10 1 1 10 0 113.102 109.960 3.142 0.222 1.050 C9 C6 #6 N10 1 1 10 0 110.376 109.960 0.416 0.004 1.050 C6 C7 #7 C8 1 1 1 0 114.490 109.608 4.882 0.430 0.851 C6 C7 #7 H71 1 1 5 0 110.628 110.549 0.079 0.000 0.636 C6 C7 #7 H72 1 1 5 0 109.974 110.549 -0.575 0.005 0.636 C8 C7 #7 H71 1 1 5 0 108.207 110.549 -2.342 0.078 0.636 C8 C7 #7 H72 1 1 5 0 107.983 110.549 -2.566 0.093 0.636 H71 C7 #7 H72 5 1 5 0 105.101 108.836 -3.735 0.162 0.516 C7 C8 #8 H81 1 1 5 0 111.650 110.549 1.101 0.017 0.636 C7 C8 #8 H82 1 1 5 0 111.627 110.549 1.078 0.016 0.636 C7 C8 #8 H83 1 1 5 0 109.794 110.549 -0.755 0.008 0.636 H81 C8 #8 H82 5 1 5 0 108.445 108.836 -0.391 0.002 0.516 H81 C8 #8 H83 5 1 5 0 107.580 108.836 -1.256 0.018 0.516 H82 C8 #8 H83 5 1 5 0 107.575 108.836 -1.261 0.018 0.516 C6 C9 #9 H91 1 1 5 0 111.869 110.549 1.320 0.024 0.636 C6 C9 #9 H92 1 1 5 0 110.920 110.549 0.371 0.002 0.636 C6 C9 #9 H93 1 1 5 0 112.481 110.549 1.932 0.051 0.636 H91 C9 #9 H92 5 1 5 0 107.479 108.836 -1.357 0.021 0.516 H91 C9 #9 H93 5 1 5 0 106.425 108.836 -2.411 0.067 0.516 H92 C9 #9 H93 5 1 5 0 107.377 108.836 -1.459 0.024 0.516 C6 N10 #10 C11 1 10 3 0 133.590 119.600 13.990 3.179 0.821 C6 N10 #10 H10 1 10 28 0 111.041 120.066 -9.025 1.048 0.552 C11 N10 #10 H10 3 10 28 0 114.064 120.277 -6.213 0.508 0.575 N10 C11 #11 S11 10 3 16 0 124.452 123.150 1.302 0.037 1.005 N10 C11 #11 N12 10 3 10 0 112.383 114.923 -2.540 0.232 1.612 S11 C11 #11 N12 16 3 10 0 123.164 123.150 0.014 0.000 1.005 C11 N12 #13 C13 3 10 1 0 122.258 119.600 2.658 0.125 0.821 C11 N12 #13 C14 3 10 1 0 122.666 119.600 3.066 0.166 0.821 C13 N12 #13 C14 1 10 1 0 114.427 117.909 -3.482 0.304 1.117 N12 C13 #14 H131 10 1 5 0 111.797 107.646 4.151 0.271 0.740 N12 C13 #14 H132 10 1 5 0 108.758 107.646 1.112 0.020 0.740 N12 C13 #14 H133 10 1 5 0 109.076 107.646 1.430 0.033 0.740 H131 C13 #14 H132 5 1 5 0 109.783 108.836 0.947 0.010 0.516 H131 C13 #14 H133 5 1 5 0 107.901 108.836 -0.935 0.010 0.516 H132 C13 #14 H133 5 1 5 0 109.498 108.836 0.662 0.005 0.516 N12 C14 #15 H141 10 1 5 0 108.430 107.646 0.784 0.010 0.740 N12 C14 #15 H142 10 1 5 0 112.282 107.646 4.636 0.337 0.740 N12 C14 #15 H143 10 1 5 0 109.129 107.646 1.483 0.035 0.740 H141 C14 #15 H142 5 1 5 0 109.923 108.836 1.087 0.013 0.516 H141 C14 #15 H143 5 1 5 0 109.415 108.836 0.579 0.004 0.516 H142 C14 #15 H143 5 1 5 0 107.628 108.836 -1.208 0.017 0.516 TOTAL ANGLE STRAIN ENERGY = 11.8563 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C5 3 15 1 0 89.942 -7.384 0.006 -0.033 0.300 C5 S1 #1 C2 1 15 3 0 89.942 -7.384 -0.006 0.033 0.300 S1 C2 #2 N3 15 3 9 0 116.709 -2.970 0.006 -0.022 0.500 N3 C2 #2 S1 9 3 15 0 116.709 -2.970 0.012 -0.026 0.300 S1 C2 #2 C6 15 3 1 0 121.017 7.405 0.006 0.055 0.500 C6 C2 #2 S1 1 3 15 0 121.017 7.405 0.061 0.342 0.300 N3 C2 #2 C6 9 3 1 0 122.273 2.485 0.012 0.022 0.300 C6 C2 #2 N3 1 3 9 0 122.273 2.485 0.061 0.115 0.300 C2 N3 #3 C4 3 9 1 0 109.533 3.124 0.012 0.053 0.580 C4 N3 #3 C2 1 9 3 0 109.533 3.124 0.019 0.050 0.326 N3 C4 #4 C5 9 1 1 0 110.045 1.851 0.019 0.027 0.300 C5 C4 #4 N3 1 1 9 0 110.045 1.851 0.010 0.014 0.300 N3 C4 #4 H41 9 1 5 0 109.517 -0.377 0.019 -0.008 0.418 H41 C4 #4 N3 5 1 9 0 109.517 -0.377 0.002 0.000 0.040 N3 C4 #4 H1 9 1 5 0 108.880 -1.014 0.019 -0.021 0.418 H1 C4 #4 N3 5 1 9 0 108.880 -1.014 0.004 0.000 0.040 C5 C4 #4 H41 1 1 5 0 110.010 -0.539 0.010 -0.003 0.227 H41 C4 #4 C5 5 1 1 0 110.010 -0.539 0.002 0.000 0.070 C5 C4 #4 H1 1 1 5 0 111.177 0.628 0.010 0.004 0.227 H1 C4 #4 C5 5 1 1 0 111.177 0.628 0.004 0.000 0.070 H41 C4 #4 H1 5 1 5 0 107.153 -1.683 0.002 -0.001 0.115 H1 C4 #4 H41 5 1 5 0 107.153 -1.683 0.004 -0.002 0.115 S1 C5 #5 C4 15 1 1 0 102.382 -5.015 -0.006 0.016 0.217 C4 C5 #5 S1 1 1 15 0 102.382 -5.015 0.010 -0.018 0.139 S1 C5 #5 H51 15 1 5 0 109.043 -0.566 -0.006 0.002 0.255 H51 C5 #5 S1 5 1 15 0 109.043 -0.566 0.001 0.000 0.018 S1 C5 #5 H52 15 1 5 0 112.449 2.840 -0.006 -0.011 0.255 H52 C5 #5 S1 5 1 15 0 112.449 2.840 0.000 0.000 0.018 C4 C5 #5 H51 1 1 5 0 110.950 0.401 0.010 0.002 0.227 H51 C5 #5 C4 5 1 1 0 110.950 0.401 0.001 0.000 0.070 C4 C5 #5 H52 1 1 5 0 112.505 1.956 0.010 0.012 0.227 H52 C5 #5 C4 5 1 1 0 112.505 1.956 0.000 0.000 0.070 H51 C5 #5 H52 5 1 5 0 109.335 0.499 0.001 0.000 0.115 H52 C5 #5 H51 5 1 5 0 109.335 0.499 0.000 0.000 0.115 C2 C6 #6 C7 3 1 1 0 109.417 1.900 0.061 0.027 0.092 C7 C6 #6 C2 1 1 3 0 109.417 1.900 0.039 0.039 0.211 C2 C6 #6 C9 3 1 1 0 108.531 1.014 0.061 0.014 0.092 C9 C6 #6 C2 1 1 3 0 108.531 1.014 0.029 0.016 0.211 C2 C6 #6 N10 3 1 10 0 103.675 1.020 0.061 0.006 0.038 N10 C6 #6 C2 10 1 3 0 103.675 1.020 0.057 0.028 0.195 C7 C6 #6 C9 1 1 1 0 111.377 1.769 0.039 0.036 0.206 C9 C6 #6 C7 1 1 1 0 111.377 1.769 0.029 0.027 0.206 C7 C6 #6 N10 1 1 10 0 113.102 3.142 0.039 0.057 0.187 N10 C6 #6 C7 10 1 1 0 113.102 3.142 0.057 0.152 0.338 C9 C6 #6 N10 1 1 10 0 110.376 0.416 0.029 0.006 0.187 N10 C6 #6 C9 10 1 1 0 110.376 0.416 0.057 0.020 0.338 C6 C7 #7 C8 1 1 1 0 114.490 4.882 0.039 0.098 0.206 C8 C7 #7 C6 1 1 1 0 114.490 4.882 0.018 0.046 0.206 C6 C7 #7 H71 1 1 5 0 110.628 0.079 0.039 0.002 0.227 H71 C7 #7 C6 5 1 1 0 110.628 0.079 0.001 0.000 0.070 C6 C7 #7 H72 1 1 5 0 109.974 -0.575 0.039 -0.013 0.227 H72 C7 #7 C6 5 1 1 0 109.974 -0.575 0.004 0.000 0.070 C8 C7 #7 H71 1 1 5 0 108.207 -2.342 0.018 -0.024 0.227 H71 C7 #7 C8 5 1 1 0 108.207 -2.342 0.001 -0.001 0.070 C8 C7 #7 H72 1 1 5 0 107.983 -2.566 0.018 -0.027 0.227 H72 C7 #7 C8 5 1 1 0 107.983 -2.566 0.004 -0.002 0.070 H71 C7 #7 H72 5 1 5 0 105.101 -3.735 0.001 -0.001 0.115 H72 C7 #7 H71 5 1 5 0 105.101 -3.735 0.004 -0.004 0.115 C7 C8 #8 H81 1 1 5 0 111.650 1.101 0.018 0.011 0.227 H81 C8 #8 C7 5 1 1 0 111.650 1.101 0.001 0.000 0.070 C7 C8 #8 H82 1 1 5 0 111.627 1.078 0.018 0.011 0.227 H82 C8 #8 C7 5 1 1 0 111.627 1.078 0.001 0.000 0.070 C7 C8 #8 H83 1 1 5 0 109.794 -0.755 0.018 -0.008 0.227 H83 C8 #8 C7 5 1 1 0 109.794 -0.755 0.002 0.000 0.070 H81 C8 #8 H82 5 1 5 0 108.445 -0.391 0.001 0.000 0.115 H82 C8 #8 H81 5 1 5 0 108.445 -0.391 0.001 0.000 0.115 H81 C8 #8 H83 5 1 5 0 107.580 -1.256 0.001 0.000 0.115 H83 C8 #8 H81 5 1 5 0 107.580 -1.256 0.002 -0.001 0.115 H82 C8 #8 H83 5 1 5 0 107.575 -1.261 0.001 0.000 0.115 H83 C8 #8 H82 5 1 5 0 107.575 -1.261 0.002 -0.001 0.115 C6 C9 #9 H91 1 1 5 0 111.869 1.320 0.029 0.022 0.227 H91 C9 #9 C6 5 1 1 0 111.869 1.320 0.002 0.001 0.070 C6 C9 #9 H92 1 1 5 0 110.920 0.371 0.029 0.006 0.227 H92 C9 #9 C6 5 1 1 0 110.920 0.371 0.004 0.000 0.070 C6 C9 #9 H93 1 1 5 0 112.481 1.932 0.029 0.032 0.227 H93 C9 #9 C6 5 1 1 0 112.481 1.932 0.000 0.000 0.070 H91 C9 #9 H92 5 1 5 0 107.479 -1.357 0.002 -0.001 0.115 H92 C9 #9 H91 5 1 5 0 107.479 -1.357 0.004 -0.001 0.115 H91 C9 #9 H93 5 1 5 0 106.425 -2.411 0.002 -0.002 0.115 H93 C9 #9 H91 5 1 5 0 106.425 -2.411 0.000 0.000 0.115 H92 C9 #9 H93 5 1 5 0 107.377 -1.459 0.004 -0.001 0.115 H93 C9 #9 H92 5 1 5 0 107.377 -1.459 0.000 0.000 0.115 C6 N10 #10 C11 1 10 3 0 133.590 13.990 0.057 -0.042 -0.021 C11 N10 #10 C6 3 10 1 0 133.590 13.990 0.007 0.086 0.340 C6 N10 #10 H10 1 10 28 0 111.041 -9.025 0.057 -0.200 0.155 H10 N10 #10 C6 28 10 1 0 111.041 -9.025 0.001 0.001 -0.051 C11 N10 #10 H10 3 10 28 0 114.064 -6.213 0.007 -0.015 0.137 H10 N10 #10 C11 28 10 3 0 114.064 -6.213 0.001 -0.001 0.066 N10 C11 #11 S11 10 3 16 0 124.452 1.302 0.007 0.007 0.300 S11 C11 #11 N10 16 3 10 0 124.452 1.302 0.012 0.020 0.500 N10 C11 #11 N12 10 3 10 0 112.383 -2.540 0.007 -0.048 1.050 N12 C11 #11 N10 10 3 10 0 112.383 -2.540 0.037 -0.248 1.050 S11 C11 #11 N12 16 3 10 0 123.164 0.014 0.012 0.000 0.500 N12 C11 #11 S11 10 3 16 0 123.164 0.014 0.037 0.000 0.300 C11 N12 #13 C13 3 10 1 0 122.258 2.658 0.037 0.084 0.340 C13 N12 #13 C11 1 10 3 0 122.258 2.658 0.026 -0.004 -0.021 C11 N12 #13 C14 3 10 1 0 122.666 3.066 0.037 0.097 0.340 C14 N12 #13 C11 1 10 3 0 122.666 3.066 0.026 -0.004 -0.021 C13 N12 #13 C14 1 10 1 0 114.427 -3.482 0.026 -0.014 0.063 C14 N12 #13 C13 1 10 1 0 114.427 -3.482 0.026 -0.014 0.063 N12 C13 #14 H131 10 1 5 0 111.797 4.151 0.026 0.071 0.261 H131 C13 #14 N12 5 1 10 0 111.797 4.151 0.000 0.000 0.043 N12 C13 #14 H132 10 1 5 0 108.758 1.112 0.026 0.019 0.261 H132 C13 #14 N12 5 1 10 0 108.758 1.112 0.001 0.000 0.043 N12 C13 #14 H133 10 1 5 0 109.076 1.430 0.026 0.024 0.261 H133 C13 #14 N12 5 1 10 0 109.076 1.430 0.002 0.000 0.043 H131 C13 #14 H132 5 1 5 0 109.783 0.947 0.000 0.000 0.115 H132 C13 #14 H131 5 1 5 0 109.783 0.947 0.001 0.000 0.115 H131 C13 #14 H133 5 1 5 0 107.901 -0.935 0.000 0.000 0.115 H133 C13 #14 H131 5 1 5 0 107.901 -0.935 0.002 0.000 0.115 H132 C13 #14 H133 5 1 5 0 109.498 0.662 0.001 0.000 0.115 H133 C13 #14 H132 5 1 5 0 109.498 0.662 0.002 0.000 0.115 N12 C14 #15 H141 10 1 5 0 108.430 0.784 0.026 0.013 0.261 H141 C14 #15 N12 5 1 10 0 108.430 0.784 0.001 0.000 0.043 N12 C14 #15 H142 10 1 5 0 112.282 4.636 0.026 0.079 0.261 H142 C14 #15 N12 5 1 10 0 112.282 4.636 0.000 0.000 0.043 N12 C14 #15 H143 10 1 5 0 109.129 1.483 0.026 0.025 0.261 H143 C14 #15 N12 5 1 10 0 109.129 1.483 0.002 0.000 0.043 H141 C14 #15 H142 5 1 5 0 109.923 1.087 0.001 0.000 0.115 H142 C14 #15 H141 5 1 5 0 109.923 1.087 0.000 0.000 0.115 H141 C14 #15 H143 5 1 5 0 109.415 0.579 0.001 0.000 0.115 H143 C14 #15 H141 5 1 5 0 109.415 0.579 0.002 0.000 0.115 H142 C14 #15 H143 5 1 5 0 107.628 -1.208 0.000 0.000 0.115 H143 C14 #15 H142 5 1 5 0 107.628 -1.208 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1089 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 N3 C6 #6 15 3 9 1 -0.116 0.000 0.130 S1 C2 C6 N3 #3 15 3 1 9 0.121 0.000 0.130 N3 C2 C6 S1 #1 9 3 1 15 -0.123 0.000 0.130 C6 N10 C11 H10 #27 1 10 3 28 13.244 -0.077 -0.020 C6 N10 H10 C11 #11 1 10 28 3 -10.241 -0.046 -0.020 C11 N10 H10 C6 #6 3 10 28 1 10.470 -0.048 -0.020 N10 C11 S11 N12 #13 10 3 16 10 -0.169 0.000 0.130 N10 C11 N12 S11 #12 10 3 10 16 0.151 0.000 0.130 S11 C11 N12 N10 #10 16 3 10 10 -0.166 0.000 0.130 C11 N12 C13 C14 #15 3 10 1 1 -8.200 -0.029 -0.020 C11 N12 C14 C13 #14 3 10 1 1 8.238 -0.030 -0.020 C13 N12 C14 C11 #11 1 10 1 3 -7.613 -0.025 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2552 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 N3 #3 C4 15 3 9 1 5 3.150 0.036 0.000 12.000 0.000 S1 C2 #2 C6 #6 C7 15 3 1 1 0 -64.984 0.334 0.000 0.400 0.300 S1 C2 #2 C6 #6 C9 15 3 1 1 0 56.736 0.282 0.000 0.400 0.300 S1 C2 #2 C6 #6 N10 15 3 1 10 0 174.090 0.011 0.000 0.400 0.300 S1 C5 #5 C4 #4 N3 15 1 1 9 5 34.863 0.482 0.200 -0.800 1.500 S1 C5 #5 C4 #4 H41 15 1 1 5 0 155.616 0.071 1.142 -0.644 0.367 S1 C5 #5 C4 #4 H1 15 1 1 5 0 -85.850 0.116 1.142 -0.644 0.367 C2 S1 #1 C5 #5 C4 3 15 1 1 5 -27.383 0.191 0.000 0.000 0.336 C2 S1 #1 C5 #5 H51 3 15 1 5 0 90.201 0.202 0.000 0.000 0.400 C2 S1 #1 C5 #5 H52 3 15 1 5 0 -148.361 0.217 0.000 0.000 0.400 C2 N3 #3 C4 #4 C5 3 9 1 1 5 -25.727 0.000 0.000 0.000 0.000 C2 N3 #3 C4 #4 H41 3 9 1 5 0 -146.776 -0.289 0.204 -0.335 -0.352 C2 N3 #3 C4 #4 H1 3 9 1 5 0 96.358 -0.474 0.204 -0.335 -0.352 C2 C6 #6 C7 #7 C8 3 1 1 1 0 -62.451 -0.074 0.066 -0.156 0.143 C2 C6 #6 C7 #7 H71 3 1 1 5 0 174.978 0.000 -0.256 0.058 0.000 C2 C6 #6 C7 #7 H72 3 1 1 5 0 59.320 -0.150 -0.256 0.058 0.000 C2 C6 #6 C9 #9 H91 3 1 1 5 0 -63.962 -0.137 -0.256 0.058 0.000 C2 C6 #6 C9 #9 H92 3 1 1 5 0 56.033 -0.160 -0.256 0.058 0.000 C2 C6 #6 C9 #9 H93 3 1 1 5 0 176.313 0.000 -0.256 0.058 0.000 C2 C6 #6 N10 #10 C11 3 1 10 3 0 -179.963 0.000 3.100 -2.529 1.494 C2 C6 #6 N10 #10 H10 3 1 10 28 0 14.246 0.443 0.079 0.280 0.402 N3 C2 #2 S1 #1 C5 9 3 15 1 5 15.843 0.106 0.000 1.423 0.000 N3 C2 #2 C6 #6 C7 9 3 1 1 0 114.873 0.624 0.000 0.400 0.300 N3 C2 #2 C6 #6 C9 9 3 1 1 0 -123.407 0.576 0.000 0.400 0.300 N3 C2 #2 C6 #6 N10 9 3 1 10 0 -6.053 0.297 0.000 0.400 0.300 N3 C4 #4 C5 #5 H51 9 1 1 5 0 -81.352 0.084 0.000 0.000 0.300 N3 C4 #4 C5 #5 H52 9 1 1 5 0 155.803 0.105 0.000 0.000 0.300 C4 N3 #3 C2 #2 C6 1 9 3 1 0 -176.713 0.053 0.000 16.000 0.000 C5 S1 #1 C2 #2 C6 1 15 3 1 0 -164.293 0.104 0.000 1.423 0.000 C6 C7 #7 C8 #8 H81 1 1 1 5 0 -60.986 -0.007 0.639 -0.630 0.264 C6 C7 #7 C8 #8 H82 1 1 1 5 0 60.586 -0.002 0.639 -0.630 0.264 C6 C7 #7 C8 #8 H83 1 1 1 5 0 179.790 0.000 0.639 -0.630 0.264 C6 N10 #10 C11 #11 S11 1 10 3 16 0 -3.049 0.017 0.000 6.000 0.000 C6 N10 #10 C11 #11 N12 1 10 3 10 0 176.768 0.019 0.000 6.000 0.000 C7 C6 #6 C9 #9 H91 1 1 1 5 0 56.551 0.059 0.639 -0.630 0.264 C7 C6 #6 C9 #9 H92 1 1 1 5 0 176.545 0.000 0.639 -0.630 0.264 C7 C6 #6 C9 #9 H93 1 1 1 5 0 -63.174 -0.036 0.639 -0.630 0.264 C7 C6 #6 N10 #10 C11 1 1 10 3 0 61.628 -0.219 -1.027 0.694 0.948 C7 C6 #6 N10 #10 H10 1 1 10 28 0 -104.163 0.124 0.552 -0.380 0.326 C8 C7 #7 C6 #6 C9 1 1 1 1 0 177.559 0.003 0.103 0.681 0.332 C8 C7 #7 C6 #6 N10 1 1 1 10 0 52.566 0.011 0.000 0.000 0.300 C9 C6 #6 C7 #7 H71 1 1 1 5 0 54.988 0.085 0.639 -0.630 0.264 C9 C6 #6 C7 #7 H72 1 1 1 5 0 -60.670 -0.003 0.639 -0.630 0.264 C9 C6 #6 N10 #10 C11 1 1 10 3 0 -63.905 -0.170 -1.027 0.694 0.948 C9 C6 #6 N10 #10 H10 1 1 10 28 0 130.304 0.179 0.552 -0.380 0.326 N10 C6 #6 C7 #7 H71 10 1 1 5 0 -70.005 0.029 0.000 0.000 0.427 N10 C6 #6 C7 #7 H72 10 1 1 5 0 174.338 0.009 0.000 0.000 0.427 N10 C6 #6 C9 #9 H91 10 1 1 5 0 -176.946 0.003 0.000 0.000 0.427 N10 C6 #6 C9 #9 H92 10 1 1 5 0 -56.952 0.003 0.000 0.000 0.427 N10 C6 #6 C9 #9 H93 10 1 1 5 0 63.329 0.003 0.000 0.000 0.427 N10 C11 #11 N12 #13 C13 10 3 10 1 0 162.462 0.545 0.000 6.000 0.000 N10 C11 #11 N12 #13 C14 10 3 10 1 0 -27.293 1.262 0.000 6.000 0.000 C11 N12 #13 C13 #14 H131 3 10 1 5 0 -28.497 -1.650 -2.099 1.363 0.021 C11 N12 #13 C13 #14 H132 3 10 1 5 0 92.888 0.375 -2.099 1.363 0.021 C11 N12 #13 C13 #14 H133 3 10 1 5 0 -147.743 0.238 -2.099 1.363 0.021 C11 N12 #13 C14 #15 H141 3 10 1 5 0 108.258 0.528 -2.099 1.363 0.021 C11 N12 #13 C14 #15 H142 3 10 1 5 0 -13.391 -1.979 -2.099 1.363 0.021 C11 N12 #13 C14 #15 H143 3 10 1 5 0 -132.635 0.418 -2.099 1.363 0.021 S11 C11 #11 N10 #10 H10 16 3 10 28 0 162.420 0.547 0.000 6.000 0.000 S11 C11 #11 N12 #13 C13 16 3 10 1 0 -17.718 0.556 0.000 6.000 0.000 S11 C11 #11 N12 #13 C14 16 3 10 1 0 152.527 1.277 0.000 6.000 0.000 N12 C11 #11 N10 #10 H10 10 3 10 28 0 -17.763 1.357 0.000 3.495 1.291 C13 N12 #13 C14 #15 H141 1 10 1 5 0 -80.796 0.209 0.000 0.000 0.779 C13 N12 #13 C14 #15 H142 1 10 1 5 0 157.555 0.239 0.000 0.000 0.779 C13 N12 #13 C14 #15 H143 1 10 1 5 0 38.311 0.225 0.000 0.000 0.779 C14 N12 #13 C13 #14 H131 1 10 1 5 0 160.516 0.186 0.000 0.000 0.779 C14 N12 #13 C13 #14 H132 1 10 1 5 0 -78.099 0.162 0.000 0.000 0.779 C14 N12 #13 C13 #14 H133 1 10 1 5 0 41.269 0.173 0.000 0.000 0.779 H41 C4 #4 C5 #5 H51 5 1 1 5 0 39.401 -0.224 0.284 -1.386 0.314 H41 C4 #4 C5 #5 H52 5 1 1 5 0 -83.445 -1.106 0.284 -1.386 0.314 H51 C5 #5 C4 #4 H1 5 1 1 5 0 157.935 -0.092 0.284 -1.386 0.314 H52 C5 #5 C4 #4 H1 5 1 1 5 0 35.089 -0.084 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H81 5 1 1 5 0 62.887 -0.890 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H82 5 1 1 5 0 -175.540 -0.004 0.284 -1.386 0.314 H71 C7 #7 C8 #8 H83 5 1 1 5 0 -56.336 -0.737 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H81 5 1 1 5 0 176.160 -0.003 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H82 5 1 1 5 0 -62.268 -0.877 0.284 -1.386 0.314 H72 C7 #7 C8 #8 H83 5 1 1 5 0 56.936 -0.752 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 3.0595 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -13.801 27.864 66.647 -38.783 -45.225 3.560 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 C4 #4 3.769 -0.062 0.118 -0.181 5.793 3.938 0.068 C6 #6 C5 #5 4.017 -0.067 0.053 -0.119 5.086 3.938 0.068 C7 #7 S1 #1 3.371 0.662 1.698 -1.036 0.000 4.180 0.128 C7 #7 N3 #3 3.510 -0.028 0.232 -0.261 0.000 3.867 0.069 C8 #8 S1 #1 4.004 -0.118 0.221 -0.340 0.000 4.180 0.128 C8 #8 C2 #2 3.076 0.649 1.348 -0.699 0.000 3.961 0.068 C8 #8 N3 #3 3.622 -0.054 0.158 -0.212 0.000 3.867 0.069 C9 #9 S1 #1 3.264 1.126 2.399 -1.273 0.000 4.180 0.128 C9 #9 N3 #3 3.549 -0.039 0.203 -0.243 0.000 3.867 0.069 C9 #9 C5 #5 4.493 -0.045 0.012 -0.057 0.000 3.938 0.068 C9 #9 C8 #8 3.932 -0.068 0.069 -0.137 0.000 3.938 0.068 N10 #10 S1 #1 4.074 -0.128 0.171 -0.299 16.358 4.162 0.130 N10 #10 N3 #3 2.628 3.235 4.899 -1.664 47.257 3.841 0.072 N10 #10 C4 #4 4.102 -0.065 0.038 -0.103 -14.366 3.914 0.070 N10 #10 C8 #8 3.024 0.722 1.467 -0.744 0.000 3.914 0.070 C11 #11 C2 #2 3.764 -0.058 0.139 -0.196 17.303 3.984 0.068 C11 #11 N3 #3 3.936 -0.068 0.060 -0.128 -28.989 3.892 0.069 C11 #11 C7 #7 3.311 0.166 0.600 -0.434 0.000 3.961 0.068 C11 #11 C8 #8 3.707 -0.053 0.156 -0.209 0.000 3.961 0.068 C11 #11 C9 #9 3.266 0.226 0.700 -0.474 0.000 3.961 0.068 S11 #12 C2 #2 4.823 -0.094 0.035 -0.129 -13.726 4.387 0.120 S11 #12 C6 #6 3.369 1.270 2.550 -1.280 -9.996 4.372 0.118 S11 #12 C7 #7 3.541 0.565 1.495 -0.929 0.000 4.372 0.118 S11 #12 C8 #8 4.152 -0.104 0.227 -0.331 0.000 4.372 0.118 S11 #12 C9 #9 3.578 0.461 1.330 -0.868 0.000 4.372 0.118 N12 #13 N3 #3 4.359 -0.049 0.014 -0.063 34.608 3.841 0.072 N12 #13 C6 #6 3.784 -0.067 0.107 -0.174 -15.487 3.914 0.070 N12 #13 C9 #9 4.459 -0.047 0.013 -0.059 0.000 3.914 0.070 C13 #14 N10 #10 3.673 -0.056 0.156 -0.211 -14.656 3.914 0.070 C13 #14 S11 #12 3.135 3.196 5.224 -2.028 -8.918 4.372 0.118 C14 #15 C2 #2 4.546 -0.044 0.011 -0.055 11.492 3.961 0.068 C14 #15 N3 #3 3.986 -0.067 0.047 -0.114 -17.186 3.867 0.069 C14 #15 C6 #6 4.202 -0.059 0.029 -0.089 8.463 3.938 0.068 C14 #15 N10 #10 2.783 2.080 3.346 -1.266 -19.262 3.914 0.070 C14 #15 S11 #12 4.030 -0.073 0.328 -0.402 -6.961 4.372 0.118 H41 #16 S1 #1 3.555 -0.016 0.155 -0.171 0.000 3.929 0.044 H41 #16 C2 #2 3.143 0.023 0.163 -0.141 0.000 3.633 0.027 H51 #17 C2 #2 2.967 0.112 0.317 -0.205 0.000 3.633 0.027 H51 #17 N3 #3 2.895 0.090 0.300 -0.210 0.000 3.489 0.031 H51 #17 H41 #16 2.387 0.118 0.297 -0.178 0.000 2.970 0.022 H52 #18 C2 #2 3.467 -0.025 0.050 -0.075 0.000 3.633 0.027 H52 #18 N3 #3 3.387 -0.030 0.045 -0.076 0.000 3.489 0.031 H52 #18 H41 #16 2.680 -0.007 0.078 -0.084 0.000 2.970 0.022 H71 #19 S1 #1 4.340 -0.034 0.012 -0.046 0.000 3.929 0.044 H71 #19 C2 #2 3.490 -0.026 0.046 -0.071 0.000 3.633 0.027 H71 #19 C9 #9 2.762 0.319 0.631 -0.312 0.000 3.599 0.028 H71 #19 N10 #10 2.883 0.144 0.379 -0.235 0.000 3.563 0.030 H71 #19 C11 #11 3.220 0.002 0.123 -0.121 0.000 3.633 0.027 H71 #19 S11 #12 2.918 1.310 2.059 -0.749 0.000 4.159 0.038 H72 #20 S1 #1 2.968 0.629 1.177 -0.547 0.000 3.929 0.044 H72 #20 C2 #2 2.759 0.362 0.689 -0.326 0.000 3.633 0.027 H72 #20 C9 #9 2.798 0.265 0.552 -0.287 0.000 3.599 0.028 H72 #20 N10 #10 3.472 -0.029 0.041 -0.070 0.000 3.563 0.030 H72 #20 S11 #12 4.482 -0.032 0.014 -0.047 0.000 4.159 0.038 H81 #21 C2 #2 3.502 -0.026 0.044 -0.070 0.000 3.633 0.027 H81 #21 N3 #3 3.773 -0.026 0.011 -0.037 0.000 3.489 0.031 H81 #21 C6 #6 2.870 0.176 0.420 -0.244 0.000 3.599 0.028 H81 #21 N10 #10 2.735 0.338 0.668 -0.330 0.000 3.563 0.030 H81 #21 C11 #11 3.119 0.031 0.179 -0.148 0.000 3.633 0.027 H81 #21 S11 #12 3.670 0.007 0.179 -0.172 0.000 4.159 0.038 H81 #21 H71 #19 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H81 #21 H72 #20 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H82 #22 S1 #1 3.521 -0.008 0.174 -0.182 0.000 3.929 0.044 H82 #22 C2 #2 2.761 0.358 0.683 -0.325 0.000 3.633 0.027 H82 #22 N3 #3 3.106 -0.001 0.132 -0.133 0.000 3.489 0.031 H82 #22 C4 #4 3.810 -0.025 0.013 -0.039 0.000 3.599 0.028 H82 #22 C6 #6 2.867 0.180 0.425 -0.246 0.000 3.599 0.028 H82 #22 N10 #10 3.364 -0.025 0.061 -0.086 0.000 3.563 0.030 H82 #22 H71 #19 3.063 -0.021 0.015 -0.035 0.000 2.970 0.022 H82 #22 H72 #20 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H83 #23 C6 #6 3.519 -0.028 0.037 -0.065 0.000 3.599 0.028 H83 #23 H71 #19 2.443 0.076 0.229 -0.154 0.000 2.970 0.022 H83 #23 H72 #20 2.445 0.075 0.228 -0.153 0.000 2.970 0.022 H91 #24 S1 #1 2.916 0.795 1.408 -0.613 0.000 3.929 0.044 H91 #24 C2 #2 2.799 0.295 0.593 -0.297 0.000 3.633 0.027 H91 #24 C7 #7 2.791 0.274 0.566 -0.292 0.000 3.599 0.028 H91 #24 N10 #10 3.451 -0.029 0.045 -0.073 0.000 3.563 0.030 H91 #24 S11 #12 4.476 -0.032 0.015 -0.047 0.000 4.159 0.038 H91 #24 H71 #19 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H91 #24 H72 #20 2.595 0.011 0.115 -0.104 0.000 2.970 0.022 H92 #25 S1 #1 3.497 -0.001 0.189 -0.190 0.000 3.929 0.044 H92 #25 C2 #2 2.720 0.437 0.794 -0.357 0.000 3.633 0.027 H92 #25 N3 #3 3.497 -0.031 0.030 -0.061 0.000 3.489 0.031 H92 #25 C7 #7 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H92 #25 N10 #10 2.728 0.350 0.686 -0.336 0.000 3.563 0.030 H92 #25 C11 #11 3.497 -0.026 0.045 -0.070 0.000 3.633 0.027 H92 #25 S11 #12 4.059 -0.037 0.052 -0.089 0.000 4.159 0.038 H93 #26 S1 #1 4.303 -0.035 0.014 -0.049 0.000 3.929 0.044 H93 #26 C2 #2 3.486 -0.026 0.046 -0.072 0.000 3.633 0.027 H93 #26 C7 #7 2.851 0.197 0.452 -0.255 0.000 3.599 0.028 H93 #26 N10 #10 2.799 0.238 0.523 -0.284 0.000 3.563 0.030 H93 #26 C11 #11 3.112 0.033 0.183 -0.150 0.000 3.633 0.027 H93 #26 S11 #12 2.929 1.258 1.990 -0.732 0.000 4.159 0.038 H93 #26 H71 #19 2.625 0.003 0.100 -0.096 0.000 2.970 0.022 H10 #27 C2 #2 2.314 1.134 1.781 -0.647 20.662 3.299 0.033 H10 #27 N3 #3 2.023 0.129 0.292 -0.163 -41.242 2.561 0.018 H10 #27 C4 #4 3.471 -0.030 0.016 -0.045 8.585 3.276 0.033 H10 #27 C7 #7 3.108 -0.029 0.064 -0.093 0.000 3.276 0.033 H10 #27 C8 #8 3.222 -0.033 0.041 -0.074 0.000 3.276 0.033 H10 #27 C9 #9 3.236 -0.033 0.039 -0.072 0.000 3.276 0.033 H10 #27 N12 #13 2.380 -0.009 0.053 -0.062 -25.038 2.602 0.017 H10 #27 C14 #15 2.402 0.686 1.179 -0.492 15.039 3.276 0.033 H10 #27 H81 #21 2.856 -0.021 0.016 -0.036 0.000 2.792 0.021 H131 #28 C11 #11 2.679 0.531 0.925 -0.394 0.000 3.633 0.027 H131 #28 S11 #12 2.817 1.897 2.835 -0.938 0.000 4.159 0.038 H131 #28 C14 #15 3.385 -0.023 0.061 -0.084 0.000 3.599 0.028 H132 #29 C11 #11 3.031 0.071 0.249 -0.178 0.000 3.633 0.027 H132 #29 S11 #12 3.395 0.156 0.440 -0.284 0.000 4.159 0.038 H132 #29 C14 #15 2.850 0.197 0.452 -0.255 0.000 3.599 0.028 H133 #30 C11 #11 3.342 -0.016 0.078 -0.095 0.000 3.633 0.027 H133 #30 S11 #12 4.161 -0.038 0.038 -0.076 0.000 4.159 0.038 H133 #30 C14 #15 2.579 0.765 1.250 -0.484 0.000 3.599 0.028 H141 #31 N10 #10 3.212 -0.008 0.108 -0.117 0.000 3.563 0.030 H141 #31 C11 #11 3.136 0.025 0.168 -0.143 0.000 3.633 0.027 H141 #31 C13 #14 2.868 0.178 0.423 -0.245 0.000 3.599 0.028 H141 #31 H10 #27 2.544 -0.010 0.068 -0.078 0.000 2.792 0.021 H141 #31 H133 #30 2.614 0.006 0.105 -0.099 0.000 2.970 0.022 H142 #32 C2 #2 3.841 -0.025 0.013 -0.038 0.000 3.633 0.027 H142 #32 N3 #3 3.300 -0.027 0.063 -0.090 0.000 3.489 0.031 H142 #32 C6 #6 3.678 -0.027 0.021 -0.049 0.000 3.599 0.028 H142 #32 N10 #10 2.470 1.167 1.799 -0.633 0.000 3.563 0.030 H142 #32 C11 #11 2.653 0.598 1.017 -0.419 0.000 3.633 0.027 H142 #32 S11 #12 4.211 -0.038 0.032 -0.070 0.000 4.159 0.038 H142 #32 C13 #14 3.382 -0.023 0.061 -0.084 0.000 3.599 0.028 H142 #32 H10 #27 2.073 0.375 0.665 -0.290 0.000 2.792 0.021 H143 #33 N10 #10 3.752 -0.027 0.015 -0.042 0.000 3.563 0.030 H143 #33 C11 #11 3.284 -0.009 0.097 -0.106 0.000 3.633 0.027 H143 #33 S11 #12 4.578 -0.030 0.011 -0.040 0.000 4.159 0.038 H143 #33 C13 #14 2.562 0.824 1.329 -0.505 0.000 3.599 0.028 H143 #33 H132 #29 2.578 0.015 0.123 -0.108 0.000 2.970 0.022 H143 #33 H133 #30 2.568 0.018 0.129 -0.111 0.000 2.970 0.022 H1 #34 S1 #1 3.028 0.477 0.959 -0.482 0.000 3.929 0.044 H1 #34 C2 #2 2.830 0.251 0.529 -0.277 0.000 3.633 0.027 H1 #34 H51 #17 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H1 #34 H52 #18 2.412 0.098 0.264 -0.167 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3'-(2-MERCAPTOETHYL)-2'-THIOXOSPIRO-1,5'-(CYCLOPENTANE)IMID 981051413 New Structure Name/Conformational Index: FENJUD RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=S C2 #2 C=SN S2 #3 S=C N3 #4 NC=O C4 #5 C=ON O4 #6 O=CN C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 CR C9 #11 CR C10 #12 CR C11 #13 CR S11 #14 S H1 #15 HNCS H61 #16 HC H62 #17 HC H71 #18 HC H72 #19 HC H81 #20 HC H82 #21 HC H91 #22 HC H92 #23 HC H101 #24 HC H102 #25 HC H111 #26 HC H112 #27 HC H113 #28 HS OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C2 #2 3 S2 #3 16 N3 #4 10 C4 #5 3 O4 #6 7 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 1 C9 #11 1 C10 #12 1 C11 #13 1 S11 #14 15 H1 #15 28 H61 #16 5 H62 #17 5 H71 #18 5 H72 #19 5 H81 #20 5 H82 #21 5 H91 #22 5 H92 #23 5 H101 #24 5 H102 #25 5 H111 #26 5 H112 #27 5 H113 #28 71 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 S2 #3 0.000 N3 #4 0.000 C4 #5 0.000 O4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 S11 #14 0.000 H1 #15 0.000 H61 #16 0.000 H62 #17 0.000 H71 #18 0.000 H72 #19 0.000 H81 #20 0.000 H82 #21 0.000 H91 #22 0.000 H92 #23 0.000 H101 #24 0.000 H102 #25 0.000 H111 #26 0.000 H112 #27 0.000 H113 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.730 C2 #2 0.500 S2 #3 -0.380 N3 #4 -0.420 C4 #5 0.569 O4 #6 -0.570 C5 #7 0.361 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.300 C11 #13 0.230 S11 #14 -0.410 H1 #15 0.370 H61 #16 0.000 H62 #17 0.000 H71 #18 0.000 H72 #19 0.000 H81 #20 0.000 H82 #21 0.000 H91 #22 0.000 H92 #23 0.000 H101 #24 0.000 H102 #25 0.000 H111 #26 0.000 H112 #27 0.000 H113 #28 0.180 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -13.90364 Bond Stretching 1.57289 Angle Bending 11.56664 Out-of-Plane Bending -0.02323 Stretch-Bend -0.29664 Bond Torsion Rotatable Bonds -2.37355 Ring Bonds 6.38566 Total Torsion 4.01211 Nonbonded vdW Repulsion 35.38367 vdW Attraction -25.16110 Net vdW 10.22256 Electrostatic -40.95797 RMS gradient = 2.41E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 10 3 0 1.377 1.369 0.008 0.029 5.829 N1 #1 C5 #7 10 1 0 1.442 1.436 0.006 0.012 4.664 N1 #1 H1 #15 10 28 0 1.014 1.015 -0.001 0.001 6.663 C2 #2 S2 #3 3 16 0 1.656 1.665 -0.009 0.031 4.735 C2 #2 N3 #4 3 10 0 1.366 1.369 -0.003 0.004 5.829 N3 #4 C4 #5 10 3 0 1.376 1.369 0.007 0.022 5.829 N3 #4 C10 #12 10 1 0 1.461 1.436 0.025 0.192 4.664 C4 #5 O4 #6 3 7 0 1.224 1.222 0.002 0.004 12.950 C4 #5 C5 #7 3 1 0 1.538 1.492 0.046 0.578 4.190 C5 #7 C6 #8 1 1 0 1.529 1.508 0.021 0.129 4.258 C5 #7 C9 #11 1 1 0 1.532 1.508 0.024 0.173 4.258 C6 #8 C7 #9 1 1 0 1.523 1.508 0.015 0.066 4.258 C6 #8 H61 #16 1 5 0 1.097 1.093 0.004 0.006 4.766 C6 #8 H62 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #9 C8 #10 1 1 0 1.519 1.508 0.011 0.039 4.258 C7 #9 H71 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #9 H72 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #10 C9 #11 1 1 0 1.526 1.508 0.018 0.100 4.258 C8 #10 H81 #20 1 5 0 1.097 1.093 0.004 0.004 4.766 C8 #10 H82 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #11 H91 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #11 H92 #23 1 5 0 1.097 1.093 0.004 0.004 4.766 C10 #12 C11 #13 1 1 0 1.529 1.508 0.021 0.129 4.258 C10 #12 H101 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #12 H102 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #13 S11 #14 1 15 0 1.818 1.805 0.013 0.032 2.893 C11 #13 H111 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #13 H112 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 S11 #14 H113 #28 15 71 0 1.342 1.341 0.001 0.000 4.014 TOTAL BOND STRAIN ENERGY = 1.5729 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C5 3 10 1 0 112.534 119.600 -7.066 0.943 0.821 C2 N1 #1 H1 3 10 28 0 122.033 120.277 1.756 0.038 0.575 C5 N1 #1 H1 1 10 28 0 125.426 120.066 5.360 0.335 0.552 N1 C2 #2 S2 10 3 16 0 121.747 123.150 -1.403 0.044 1.005 N1 C2 #2 N3 10 3 10 0 108.753 114.923 -6.170 1.403 1.612 S2 C2 #2 N3 16 3 10 0 129.499 123.150 6.349 0.849 1.005 C2 N3 #4 C4 3 10 3 0 110.057 120.274 -10.217 1.738 0.709 C2 N3 #4 C10 3 10 1 0 127.854 119.600 8.254 1.156 0.821 C4 N3 #4 C10 3 10 1 0 121.908 119.600 2.308 0.094 0.821 N3 C4 #5 O4 10 3 7 0 125.923 127.152 -1.229 0.030 0.907 N3 C4 #5 C5 10 3 1 0 108.677 112.735 -4.058 0.365 0.984 O4 C4 #5 C5 7 3 1 0 125.399 124.410 0.989 0.020 0.938 N1 C5 #7 C4 10 1 3 0 99.874 102.655 -2.781 0.110 0.634 N1 C5 #7 C6 10 1 1 0 112.833 109.960 2.873 0.186 1.050 N1 C5 #7 C9 10 1 1 0 113.139 109.960 3.179 0.227 1.050 C4 C5 #7 C6 3 1 1 0 111.965 107.517 4.448 0.326 0.777 C4 C5 #7 C9 3 1 1 0 111.895 107.517 4.378 0.317 0.777 C6 C5 #7 C9 1 1 1 0 107.175 109.608 -2.433 0.112 0.851 C5 C6 #8 C7 1 1 1 0 104.100 109.608 -5.508 0.588 0.851 C5 C6 #8 H61 1 1 5 0 110.818 110.549 0.269 0.001 0.636 C5 C6 #8 H62 1 1 5 0 113.575 110.549 3.026 0.125 0.636 C7 C6 #8 H61 1 1 5 0 109.302 110.549 -1.247 0.022 0.636 C7 C6 #8 H62 1 1 5 0 111.369 110.549 0.820 0.009 0.636 H61 C6 #8 H62 5 1 5 0 107.638 108.836 -1.198 0.016 0.516 C6 C7 #9 C8 1 1 1 0 103.188 109.608 -6.420 0.803 0.851 C6 C7 #9 H71 1 1 5 0 110.337 110.549 -0.212 0.001 0.636 C6 C7 #9 H72 1 1 5 0 112.277 110.549 1.728 0.041 0.636 C8 C7 #9 H71 1 1 5 0 110.320 110.549 -0.229 0.001 0.636 C8 C7 #9 H72 1 1 5 0 112.373 110.549 1.824 0.046 0.636 H71 C7 #9 H72 5 1 5 0 108.303 108.836 -0.533 0.003 0.516 C7 C8 #10 C9 1 1 1 0 104.150 109.608 -5.458 0.577 0.851 C7 C8 #10 H81 1 1 5 0 110.042 110.549 -0.507 0.004 0.636 C7 C8 #10 H82 1 1 5 0 112.431 110.549 1.882 0.049 0.636 C9 C8 #10 H81 1 1 5 0 109.896 110.549 -0.653 0.006 0.636 C9 C8 #10 H82 1 1 5 0 112.235 110.549 1.686 0.039 0.636 H81 C8 #10 H82 5 1 5 0 108.057 108.836 -0.779 0.007 0.516 C5 C9 #11 C8 1 1 1 0 105.029 109.608 -4.579 0.404 0.851 C5 C9 #11 H91 1 1 5 0 113.179 110.549 2.630 0.095 0.636 C5 C9 #11 H92 1 1 5 0 111.355 110.549 0.806 0.009 0.636 C8 C9 #11 H91 1 1 5 0 110.511 110.549 -0.038 0.000 0.636 C8 C9 #11 H92 1 1 5 0 109.384 110.549 -1.165 0.019 0.636 H91 C9 #11 H92 5 1 5 0 107.369 108.836 -1.467 0.025 0.516 N3 C10 #12 C11 10 1 1 0 111.410 109.960 1.450 0.048 1.050 N3 C10 #12 H101 10 1 5 0 109.104 107.646 1.458 0.034 0.740 N3 C10 #12 H102 10 1 5 0 107.716 107.646 0.070 0.000 0.740 C11 C10 #12 H101 1 1 5 0 110.637 110.549 0.088 0.000 0.636 C11 C10 #12 H102 1 1 5 0 110.035 110.549 -0.514 0.004 0.636 H101 C10 #12 H102 5 1 5 0 107.825 108.836 -1.011 0.012 0.516 C10 C11 #13 S11 1 1 15 0 111.169 107.397 3.772 0.226 0.743 C10 C11 #13 H111 1 1 5 0 110.799 110.549 0.250 0.001 0.636 C10 C11 #13 H112 1 1 5 0 110.519 110.549 -0.030 0.000 0.636 S11 C11 #13 H111 15 1 5 0 108.408 109.609 -1.201 0.018 0.576 S11 C11 #13 H112 15 1 5 0 108.436 109.609 -1.173 0.018 0.576 H111 C11 #13 H112 5 1 5 0 107.389 108.836 -1.447 0.024 0.516 C11 S11 #14 H113 1 15 71 0 96.665 96.494 0.171 0.001 0.931 TOTAL ANGLE STRAIN ENERGY = 11.5666 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C5 3 10 1 0 112.534 -7.066 0.008 -0.051 0.340 C5 N1 #1 C2 1 10 3 0 112.534 -7.066 0.006 0.002 -0.021 C2 N1 #1 H1 3 10 28 0 122.033 1.756 0.008 0.005 0.137 H1 N1 #1 C2 28 10 3 0 122.033 1.756 -0.001 0.000 0.066 C5 N1 #1 H1 1 10 28 0 125.426 5.360 0.006 0.012 0.155 H1 N1 #1 C5 28 10 1 0 125.426 5.360 -0.001 0.001 -0.051 N1 C2 #2 S2 10 3 16 0 121.747 -1.403 0.008 -0.009 0.300 S2 C2 #2 N1 16 3 10 0 121.747 -1.403 -0.009 0.017 0.500 N1 C2 #2 N3 10 3 10 0 108.753 -6.170 0.008 -0.136 1.050 N3 C2 #2 N1 10 3 10 0 108.753 -6.170 -0.003 0.048 1.050 S2 C2 #2 N3 16 3 10 0 129.499 6.349 -0.009 -0.075 0.500 N3 C2 #2 S2 10 3 16 0 129.499 6.349 -0.003 -0.014 0.300 C2 N3 #4 C4 3 10 3 0 110.057 -10.217 -0.003 -0.017 -0.219 C4 N3 #4 C2 3 10 3 0 110.057 -10.217 0.007 0.041 -0.219 C2 N3 #4 C10 3 10 1 0 127.854 8.254 -0.003 -0.021 0.340 C10 N3 #4 C2 1 10 3 0 127.854 8.254 0.025 -0.011 -0.021 C4 N3 #4 C10 3 10 1 0 121.908 2.308 0.007 0.014 0.340 C10 N3 #4 C4 1 10 3 0 121.908 2.308 0.025 -0.003 -0.021 N3 C4 #5 O4 10 3 7 0 125.923 -1.229 0.007 -0.008 0.353 O4 C4 #5 N3 7 3 10 0 125.923 -1.229 0.002 -0.005 0.771 N3 C4 #5 C5 10 3 1 0 108.677 -4.058 0.007 -0.054 0.732 C5 C4 #5 N3 1 3 10 0 108.677 -4.058 0.046 -0.104 0.223 O4 C4 #5 C5 7 3 1 0 125.399 0.989 0.002 0.005 0.856 C5 C4 #5 O4 1 3 7 0 125.399 0.989 0.046 0.018 0.154 N1 C5 #7 C4 10 1 3 0 99.874 -2.781 0.006 -0.008 0.195 C4 C5 #7 N1 3 1 10 0 99.874 -2.781 0.046 -0.012 0.038 N1 C5 #7 C6 10 1 1 0 112.833 2.873 0.006 0.015 0.338 C6 C5 #7 N1 1 1 10 0 112.833 2.873 0.021 0.028 0.187 N1 C5 #7 C9 10 1 1 0 113.139 3.179 0.006 0.016 0.338 C9 C5 #7 N1 1 1 10 0 113.139 3.179 0.024 0.036 0.187 C4 C5 #7 C6 3 1 1 0 111.965 4.448 0.046 0.047 0.092 C6 C5 #7 C4 1 1 3 0 111.965 4.448 0.021 0.049 0.211 C4 C5 #7 C9 3 1 1 0 111.895 4.378 0.046 0.046 0.092 C9 C5 #7 C4 1 1 3 0 111.895 4.378 0.024 0.057 0.211 C6 C5 #7 C9 1 1 1 0 107.175 -2.433 0.021 -0.026 0.206 C9 C5 #7 C6 1 1 1 0 107.175 -2.433 0.024 -0.031 0.206 C5 C6 #8 C7 1 1 1 0 104.100 -5.508 0.021 -0.060 0.206 C7 C6 #8 C5 1 1 1 0 104.100 -5.508 0.015 -0.042 0.206 C5 C6 #8 H61 1 1 5 0 110.818 0.269 0.021 0.003 0.227 H61 C6 #8 C5 5 1 1 0 110.818 0.269 0.004 0.000 0.070 C5 C6 #8 H62 1 1 5 0 113.575 3.026 0.021 0.036 0.227 H62 C6 #8 C5 5 1 1 0 113.575 3.026 0.002 0.001 0.070 C7 C6 #8 H61 1 1 5 0 109.302 -1.247 0.015 -0.011 0.227 H61 C6 #8 C7 5 1 1 0 109.302 -1.247 0.004 -0.001 0.070 C7 C6 #8 H62 1 1 5 0 111.369 0.820 0.015 0.007 0.227 H62 C6 #8 C7 5 1 1 0 111.369 0.820 0.002 0.000 0.070 H61 C6 #8 H62 5 1 5 0 107.638 -1.198 0.004 -0.002 0.115 H62 C6 #8 H61 5 1 5 0 107.638 -1.198 0.002 -0.001 0.115 C6 C7 #9 C8 1 1 1 0 103.188 -6.420 0.015 -0.049 0.206 C8 C7 #9 C6 1 1 1 0 103.188 -6.420 0.011 -0.038 0.206 C6 C7 #9 H71 1 1 5 0 110.337 -0.212 0.015 -0.002 0.227 H71 C7 #9 C6 5 1 1 0 110.337 -0.212 0.003 0.000 0.070 C6 C7 #9 H72 1 1 5 0 112.277 1.728 0.015 0.015 0.227 H72 C7 #9 C6 5 1 1 0 112.277 1.728 0.001 0.000 0.070 C8 C7 #9 H71 1 1 5 0 110.320 -0.229 0.011 -0.001 0.227 H71 C7 #9 C8 5 1 1 0 110.320 -0.229 0.003 0.000 0.070 C8 C7 #9 H72 1 1 5 0 112.373 1.824 0.011 0.012 0.227 H72 C7 #9 C8 5 1 1 0 112.373 1.824 0.001 0.000 0.070 H71 C7 #9 H72 5 1 5 0 108.303 -0.533 0.003 -0.001 0.115 H72 C7 #9 H71 5 1 5 0 108.303 -0.533 0.001 0.000 0.115 C7 C8 #10 C9 1 1 1 0 104.150 -5.458 0.011 -0.032 0.206 C9 C8 #10 C7 1 1 1 0 104.150 -5.458 0.018 -0.052 0.206 C7 C8 #10 H81 1 1 5 0 110.042 -0.507 0.011 -0.003 0.227 H81 C8 #10 C7 5 1 1 0 110.042 -0.507 0.004 0.000 0.070 C7 C8 #10 H82 1 1 5 0 112.431 1.882 0.011 0.012 0.227 H82 C8 #10 C7 5 1 1 0 112.431 1.882 0.001 0.000 0.070 C9 C8 #10 H81 1 1 5 0 109.896 -0.653 0.018 -0.007 0.227 H81 C8 #10 C9 5 1 1 0 109.896 -0.653 0.004 0.000 0.070 C9 C8 #10 H82 1 1 5 0 112.235 1.686 0.018 0.018 0.227 H82 C8 #10 C9 5 1 1 0 112.235 1.686 0.001 0.000 0.070 H81 C8 #10 H82 5 1 5 0 108.057 -0.779 0.004 -0.001 0.115 H82 C8 #10 H81 5 1 5 0 108.057 -0.779 0.001 0.000 0.115 C5 C9 #11 C8 1 1 1 0 105.029 -4.579 0.024 -0.058 0.206 C8 C9 #11 C5 1 1 1 0 105.029 -4.579 0.018 -0.044 0.206 C5 C9 #11 H91 1 1 5 0 113.179 2.630 0.024 0.037 0.227 H91 C9 #11 C5 5 1 1 0 113.179 2.630 0.003 0.001 0.070 C5 C9 #11 H92 1 1 5 0 111.355 0.806 0.024 0.011 0.227 H92 C9 #11 C5 5 1 1 0 111.355 0.806 0.004 0.001 0.070 C8 C9 #11 H91 1 1 5 0 110.511 -0.038 0.018 0.000 0.227 H91 C9 #11 C8 5 1 1 0 110.511 -0.038 0.003 0.000 0.070 C8 C9 #11 H92 1 1 5 0 109.384 -1.165 0.018 -0.012 0.227 H92 C9 #11 C8 5 1 1 0 109.384 -1.165 0.004 -0.001 0.070 H91 C9 #11 H92 5 1 5 0 107.369 -1.467 0.003 -0.001 0.115 H92 C9 #11 H91 5 1 5 0 107.369 -1.467 0.004 -0.002 0.115 N3 C10 #12 C11 10 1 1 0 111.410 1.450 0.025 0.030 0.338 C11 C10 #12 N3 1 1 10 0 111.410 1.450 0.021 0.014 0.187 N3 C10 #12 H101 10 1 5 0 109.104 1.458 0.025 0.023 0.261 H101 C10 #12 N3 5 1 10 0 109.104 1.458 0.002 0.000 0.043 N3 C10 #12 H102 10 1 5 0 107.716 0.070 0.025 0.001 0.261 H102 C10 #12 N3 5 1 10 0 107.716 0.070 0.004 0.000 0.043 C11 C10 #12 H101 1 1 5 0 110.637 0.088 0.021 0.001 0.227 H101 C10 #12 C11 5 1 1 0 110.637 0.088 0.002 0.000 0.070 C11 C10 #12 H102 1 1 5 0 110.035 -0.514 0.021 -0.006 0.227 H102 C10 #12 C11 5 1 1 0 110.035 -0.514 0.004 0.000 0.070 H101 C10 #12 H102 5 1 5 0 107.825 -1.011 0.002 -0.001 0.115 H102 C10 #12 H101 5 1 5 0 107.825 -1.011 0.004 -0.001 0.115 C10 C11 #13 S11 1 1 15 0 111.169 3.772 0.021 0.028 0.139 S11 C11 #13 C10 15 1 1 0 111.169 3.772 0.013 0.026 0.217 C10 C11 #13 H111 1 1 5 0 110.799 0.250 0.021 0.003 0.227 H111 C11 #13 C10 5 1 1 0 110.799 0.250 0.002 0.000 0.070 C10 C11 #13 H112 1 1 5 0 110.519 -0.030 0.021 0.000 0.227 H112 C11 #13 C10 5 1 1 0 110.519 -0.030 0.002 0.000 0.070 S11 C11 #13 H111 15 1 5 0 108.408 -1.201 0.013 -0.010 0.255 H111 C11 #13 S11 5 1 15 0 108.408 -1.201 0.002 0.000 0.018 S11 C11 #13 H112 15 1 5 0 108.436 -1.173 0.013 -0.009 0.255 H112 C11 #13 S11 5 1 15 0 108.436 -1.173 0.002 0.000 0.018 H111 C11 #13 H112 5 1 5 0 107.389 -1.447 0.002 -0.001 0.115 H112 C11 #13 H111 5 1 5 0 107.389 -1.447 0.002 -0.001 0.115 C11 S11 #14 H113 1 15 71 0 96.665 0.171 0.013 0.000 0.080 H113 S11 #14 C11 71 15 1 0 96.665 0.171 0.001 0.000 -0.012 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2966 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C5 H1 #15 3 10 1 28 -0.780 0.000 -0.020 C2 N1 H1 C5 #7 3 10 28 1 0.850 0.000 -0.020 C5 N1 H1 C2 #2 1 10 28 3 -0.884 0.000 -0.020 N1 C2 S2 N3 #4 10 3 16 10 0.217 0.000 0.130 N1 C2 N3 S2 #3 10 3 10 16 -0.194 0.000 0.130 S2 C2 N3 N1 #1 16 3 10 10 0.239 0.000 0.130 C2 N3 C4 C10 #12 3 10 3 1 -3.843 -0.006 -0.020 C2 N3 C10 C4 #5 3 10 1 3 4.574 -0.009 -0.020 C4 N3 C10 C2 #2 3 10 1 3 -4.254 -0.008 -0.020 N3 C4 O4 C5 #7 10 3 7 1 0.338 0.000 0.129 N3 C4 C5 O4 #6 10 3 1 7 -0.289 0.000 0.129 O4 C4 C5 N3 #4 7 3 1 10 0.336 0.000 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0232 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #4 C4 10 3 10 3 0 2.077 0.008 0.000 6.000 0.000 N1 C2 #2 N3 #4 C10 10 3 10 1 0 177.207 0.014 0.000 6.000 0.000 N1 C5 #7 C4 #5 N3 10 1 3 10 5 3.047 0.000 0.000 0.000 0.000 N1 C5 #7 C4 #5 O4 10 1 3 7 0 -176.598 0.027 0.338 2.772 2.145 N1 C5 #7 C6 #8 C7 10 1 1 1 0 -144.313 0.194 0.000 0.000 0.300 N1 C5 #7 C6 #8 H61 10 1 1 5 0 -26.918 0.248 0.000 0.000 0.427 N1 C5 #7 C6 #8 H62 10 1 1 5 0 94.388 0.262 0.000 0.000 0.427 N1 C5 #7 C9 #11 C8 10 1 1 1 0 119.386 0.300 0.000 0.000 0.300 N1 C5 #7 C9 #11 H91 10 1 1 5 0 -1.252 0.427 0.000 0.000 0.427 N1 C5 #7 C9 #11 H92 10 1 1 5 0 -122.322 0.425 0.000 0.000 0.427 C2 N1 #1 C5 #7 C4 3 10 1 3 5 -1.867 0.000 0.000 0.000 0.000 C2 N1 #1 C5 #7 C6 3 10 1 1 0 -120.894 1.209 -1.027 0.694 0.948 C2 N1 #1 C5 #7 C9 3 10 1 1 0 117.212 1.213 -1.027 0.694 0.948 C2 N3 #4 C4 #5 O4 3 10 3 7 0 176.365 -0.003 0.776 -0.585 -0.145 C2 N3 #4 C4 #5 C5 3 10 3 1 5 -3.278 0.020 0.000 6.000 0.000 C2 N3 #4 C10 #12 C11 3 10 1 1 0 -90.741 0.679 -1.027 0.694 0.948 C2 N3 #4 C10 #12 H101 3 10 1 5 0 31.701 -1.556 -2.099 1.363 0.021 C2 N3 #4 C10 #12 H102 3 10 1 5 0 148.491 0.229 -2.099 1.363 0.021 S2 C2 #2 N1 #1 C5 16 3 10 1 0 179.838 0.000 0.000 6.000 0.000 S2 C2 #2 N1 #1 H1 16 3 10 28 0 -1.082 0.002 0.000 6.000 0.000 S2 C2 #2 N3 #4 C4 16 3 10 3 0 -177.671 0.010 0.000 6.000 0.000 S2 C2 #2 N3 #4 C10 16 3 10 1 0 -2.541 0.012 0.000 6.000 0.000 N3 C2 #2 N1 #1 C5 10 3 10 1 5 0.067 0.000 0.000 6.000 0.000 N3 C2 #2 N1 #1 H1 10 3 10 28 0 179.146 0.001 0.000 3.495 1.291 N3 C4 #5 C5 #7 C6 10 3 1 1 0 122.711 1.955 -0.927 1.112 1.388 N3 C4 #5 C5 #7 C9 10 3 1 1 0 -116.942 2.009 -0.927 1.112 1.388 N3 C10 #12 C11 #13 S11 10 1 1 15 0 -177.891 0.001 0.000 0.000 0.300 N3 C10 #12 C11 #13 H111 10 1 1 5 0 -57.272 0.002 0.000 0.000 0.427 N3 C10 #12 C11 #13 H112 10 1 1 5 0 61.642 0.001 0.000 0.000 0.427 C4 N3 #4 C10 #12 C11 3 10 1 1 0 83.868 0.442 -1.027 0.694 0.948 C4 N3 #4 C10 #12 H101 3 10 1 5 0 -153.689 0.168 -2.099 1.363 0.021 C4 N3 #4 C10 #12 H102 3 10 1 5 0 -36.900 -1.391 -2.099 1.363 0.021 C4 C5 #7 N1 #1 H1 3 1 10 28 0 179.090 0.000 0.079 0.280 0.402 C4 C5 #7 C6 #8 C7 3 1 1 1 0 103.944 -0.003 0.066 -0.156 0.143 C4 C5 #7 C6 #8 H61 3 1 1 5 0 -138.661 -0.007 -0.256 0.058 0.000 C4 C5 #7 C6 #8 H62 3 1 1 5 0 -17.355 -0.245 -0.256 0.058 0.000 C4 C5 #7 C9 #11 C8 3 1 1 1 0 -128.730 0.053 0.066 -0.156 0.143 C4 C5 #7 C9 #11 H91 3 1 1 5 0 110.632 -0.032 -0.256 0.058 0.000 C4 C5 #7 C9 #11 H92 3 1 1 5 0 -10.437 -0.252 -0.256 0.058 0.000 O4 C4 #5 N3 #4 C10 7 3 10 1 0 0.894 -0.464 -0.319 6.294 -0.147 O4 C4 #5 C5 #7 C6 7 3 1 1 0 -56.934 0.737 0.825 0.139 0.325 O4 C4 #5 C5 #7 C9 7 3 1 1 0 63.413 0.711 0.825 0.139 0.325 C5 C4 #5 N3 #4 C10 1 3 10 1 0 -178.749 0.004 0.647 6.159 0.507 C5 C6 #8 C7 #9 C8 1 1 1 1 5 36.586 0.308 0.144 -0.547 1.126 C5 C6 #8 C7 #9 H71 1 1 1 5 0 -81.269 -0.174 0.639 -0.630 0.264 C5 C6 #8 C7 #9 H72 1 1 1 5 0 157.815 0.013 0.639 -0.630 0.264 C5 C9 #11 C8 #10 C7 1 1 1 1 5 28.356 0.623 0.144 -0.547 1.126 C5 C9 #11 C8 #10 H81 1 1 1 5 0 -89.491 -0.179 0.639 -0.630 0.264 C5 C9 #11 C8 #10 H82 1 1 1 5 0 150.239 0.017 0.639 -0.630 0.264 C6 C5 #7 N1 #1 H1 1 1 10 28 0 60.063 0.128 0.552 -0.380 0.326 C6 C5 #7 C9 #11 C8 1 1 1 1 5 -5.627 1.240 0.144 -0.547 1.126 C6 C5 #7 C9 #11 H91 1 1 1 5 0 -126.265 -0.022 0.639 -0.630 0.264 C6 C5 #7 C9 #11 H92 1 1 1 5 0 112.665 -0.086 0.639 -0.630 0.264 C6 C7 #9 C8 #10 C9 1 1 1 1 5 -40.502 0.165 0.144 -0.547 1.126 C6 C7 #9 C8 #10 H81 1 1 1 5 0 77.244 -0.159 0.639 -0.630 0.264 C6 C7 #9 C8 #10 H82 1 1 1 5 0 -162.255 0.010 0.639 -0.630 0.264 C7 C6 #8 C5 #7 C9 1 1 1 1 5 -19.116 0.948 0.144 -0.547 1.126 C7 C8 #10 C9 #11 H91 1 1 1 5 0 150.738 0.017 0.639 -0.630 0.264 C7 C8 #10 C9 #11 H92 1 1 1 5 0 -91.259 -0.177 0.639 -0.630 0.264 C8 C7 #9 C6 #8 H61 1 1 1 5 0 -81.854 -0.175 0.639 -0.630 0.264 C8 C7 #9 C6 #8 H62 1 1 1 5 0 159.343 0.012 0.639 -0.630 0.264 C9 C5 #7 N1 #1 H1 1 1 10 28 0 -61.830 0.112 0.552 -0.380 0.326 C9 C5 #7 C6 #8 H61 1 1 1 5 0 98.279 -0.156 0.639 -0.630 0.264 C9 C5 #7 C6 #8 H62 1 1 1 5 0 -140.415 0.013 0.639 -0.630 0.264 C9 C8 #10 C7 #9 H71 1 1 1 5 0 77.365 -0.160 0.639 -0.630 0.264 C9 C8 #10 C7 #9 H72 1 1 1 5 0 -161.667 0.010 0.639 -0.630 0.264 C10 C11 #13 S11 #14 H113 1 1 15 71 0 66.776 -0.365 -0.376 -0.133 0.288 S11 C11 #13 C10 #12 H101 15 1 1 5 0 60.553 0.363 1.142 -0.644 0.367 S11 C11 #13 C10 #12 H102 15 1 1 5 0 -58.492 0.402 1.142 -0.644 0.367 H61 C6 #8 C7 #9 H71 5 1 1 5 0 160.291 -0.073 0.284 -1.386 0.314 H61 C6 #8 C7 #9 H72 5 1 1 5 0 39.375 -0.223 0.284 -1.386 0.314 H62 C6 #8 C7 #9 H71 5 1 1 5 0 41.489 -0.292 0.284 -1.386 0.314 H62 C6 #8 C7 #9 H72 5 1 1 5 0 -79.427 -1.097 0.284 -1.386 0.314 H71 C7 #9 C8 #10 H81 5 1 1 5 0 -164.890 -0.043 0.284 -1.386 0.314 H71 C7 #9 C8 #10 H82 5 1 1 5 0 -44.389 -0.385 0.284 -1.386 0.314 H72 C7 #9 C8 #10 H81 5 1 1 5 0 -43.921 -0.370 0.284 -1.386 0.314 H72 C7 #9 C8 #10 H82 5 1 1 5 0 76.580 -1.081 0.284 -1.386 0.314 H81 C8 #10 C9 #11 H91 5 1 1 5 0 32.891 -0.014 0.284 -1.386 0.314 H81 C8 #10 C9 #11 H92 5 1 1 5 0 150.894 -0.160 0.284 -1.386 0.314 H82 C8 #10 C9 #11 H91 5 1 1 5 0 -87.379 -1.099 0.284 -1.386 0.314 H82 C8 #10 C9 #11 H92 5 1 1 5 0 30.624 0.056 0.284 -1.386 0.314 H101 C10 #12 C11 #13 H111 5 1 1 5 0 -178.827 0.000 0.284 -1.386 0.314 H101 C10 #12 C11 #13 H112 5 1 1 5 0 -59.913 -0.824 0.284 -1.386 0.314 H102 C10 #12 C11 #13 H111 5 1 1 5 0 62.127 -0.874 0.284 -1.386 0.314 H102 C10 #12 C11 #13 H112 5 1 1 5 0 -178.958 0.000 0.284 -1.386 0.314 H111 C11 #13 S11 #14 H113 5 1 15 71 0 -55.243 0.324 0.229 0.203 0.440 H112 C11 #13 S11 #14 H113 5 1 15 71 0 -171.536 0.027 0.229 0.203 0.440 TOTAL TORSION STRAIN ENERGY = 4.0121 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -33.109 10.223 35.384 -25.161 -40.958 -2.374 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 S2 #3 3.868 0.026 0.571 -0.545 -13.744 4.387 0.120 O4 #6 N1 #1 3.473 -0.054 0.164 -0.218 29.416 3.717 0.070 O4 #6 C2 #2 3.426 -0.026 0.221 -0.248 -20.421 3.776 0.066 O4 #6 S2 #3 4.997 -0.056 0.012 -0.068 14.250 4.258 0.098 C5 #7 S2 #3 3.918 -0.020 0.463 -0.483 -8.612 4.372 0.118 C6 #8 C2 #2 3.466 0.030 0.353 -0.323 0.000 3.961 0.068 C6 #8 S2 #3 4.918 -0.084 0.026 -0.109 0.000 4.372 0.118 C6 #8 N3 #4 3.495 -0.006 0.286 -0.292 0.000 3.914 0.070 C6 #8 O4 #6 3.067 0.258 0.746 -0.488 0.000 3.747 0.067 C7 #9 N1 #1 3.631 -0.048 0.179 -0.228 0.000 3.914 0.070 C7 #9 C4 #5 3.370 0.103 0.491 -0.388 0.000 3.961 0.068 C7 #9 O4 #6 3.513 -0.053 0.150 -0.203 0.000 3.747 0.067 C8 #10 N1 #1 3.475 0.003 0.306 -0.303 0.000 3.914 0.070 C8 #10 C4 #5 3.619 -0.034 0.210 -0.244 0.000 3.961 0.068 C8 #10 O4 #6 3.958 -0.060 0.033 -0.093 0.000 3.747 0.067 C9 #11 C2 #2 3.444 0.044 0.381 -0.337 0.000 3.961 0.068 C9 #11 S2 #3 4.902 -0.085 0.027 -0.111 0.000 4.372 0.118 C9 #11 N3 #4 3.450 0.016 0.334 -0.318 0.000 3.914 0.070 C9 #11 O4 #6 3.113 0.188 0.632 -0.444 0.000 3.747 0.067 C10 #12 N1 #1 3.654 -0.053 0.166 -0.219 -14.732 3.914 0.070 C10 #12 S2 #3 3.318 1.571 2.981 -1.410 -8.432 4.372 0.118 C10 #12 O4 #6 2.877 0.750 1.487 -0.737 -14.554 3.747 0.067 C10 #12 C5 #7 3.774 -0.063 0.116 -0.179 7.058 3.938 0.068 C11 #13 N1 #1 4.422 -0.048 0.014 -0.063 -12.470 3.914 0.070 C11 #13 C2 #2 3.375 0.098 0.482 -0.384 8.362 3.961 0.068 C11 #13 S2 #3 3.971 -0.049 0.393 -0.442 -7.217 4.372 0.118 C11 #13 C4 #5 3.252 0.248 0.736 -0.488 9.870 3.961 0.068 C11 #13 O4 #6 3.448 -0.040 0.189 -0.229 -12.447 3.747 0.067 C11 #13 C5 #7 4.512 -0.044 0.011 -0.055 6.046 3.938 0.068 S11 #14 C2 #2 5.019 -0.068 0.012 -0.080 -13.430 4.198 0.129 S11 #14 S2 #3 5.334 -0.148 0.031 -0.179 9.609 4.529 0.263 S11 #14 N3 #4 4.089 -0.129 0.163 -0.292 10.365 4.162 0.130 S11 #14 C4 #5 4.867 -0.079 0.019 -0.098 -15.754 4.198 0.129 S11 #14 O4 #6 4.815 -0.060 0.011 -0.071 15.951 4.040 0.113 H1 #15 S2 #3 2.840 -0.027 0.038 -0.065 -12.117 2.912 0.028 H1 #15 C4 #5 3.277 -0.033 0.036 -0.068 15.759 3.299 0.033 H1 #15 C6 #8 2.896 0.005 0.153 -0.148 0.000 3.276 0.033 H1 #15 C9 #11 2.915 0.000 0.141 -0.142 0.000 3.276 0.033 H61 #16 N1 #1 2.555 0.802 1.311 -0.509 0.000 3.563 0.030 H61 #16 C2 #2 3.692 -0.027 0.022 -0.049 0.000 3.633 0.027 H61 #16 C4 #5 3.392 -0.021 0.065 -0.086 0.000 3.633 0.027 H61 #16 C8 #10 2.795 0.269 0.558 -0.289 0.000 3.599 0.028 H61 #16 C9 #11 3.042 0.052 0.219 -0.168 0.000 3.599 0.028 H61 #16 H1 #15 2.593 -0.015 0.054 -0.069 0.000 2.792 0.021 H62 #17 N1 #1 3.059 0.033 0.193 -0.160 0.000 3.563 0.030 H62 #17 C2 #2 3.715 -0.027 0.021 -0.047 0.000 3.633 0.027 H62 #17 N3 #4 3.508 -0.030 0.036 -0.066 0.000 3.563 0.030 H62 #17 C4 #5 2.602 0.752 1.227 -0.475 0.000 3.633 0.027 H62 #17 O4 #6 2.891 0.008 0.173 -0.165 0.000 3.280 0.036 H62 #17 C8 #10 3.346 -0.020 0.070 -0.090 0.000 3.599 0.028 H62 #17 C9 #11 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028 H71 #18 C4 #5 3.308 -0.012 0.089 -0.101 0.000 3.633 0.027 H71 #18 O4 #6 3.058 -0.027 0.087 -0.114 0.000 3.280 0.036 H71 #18 C5 #7 2.824 0.229 0.500 -0.271 0.000 3.599 0.028 H71 #18 C9 #11 2.784 0.285 0.581 -0.297 0.000 3.599 0.028 H71 #18 H61 #16 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H71 #18 H62 #17 2.414 0.096 0.261 -0.166 0.000 2.970 0.022 H72 #19 C5 #7 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028 H72 #19 C9 #11 3.374 -0.022 0.063 -0.085 0.000 3.599 0.028 H72 #19 H61 #16 2.402 0.106 0.277 -0.171 0.000 2.970 0.022 H72 #19 H62 #17 2.673 -0.005 0.080 -0.086 0.000 2.970 0.022 H81 #20 N1 #1 3.588 -0.030 0.027 -0.057 0.000 3.563 0.030 H81 #20 C5 #7 2.916 0.133 0.353 -0.220 0.000 3.599 0.028 H81 #20 C6 #8 2.760 0.323 0.637 -0.314 0.000 3.599 0.028 H81 #20 H61 #16 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022 H81 #20 H71 #18 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H81 #20 H72 #19 2.434 0.081 0.238 -0.157 0.000 2.970 0.022 H82 #21 C5 #7 3.359 -0.021 0.067 -0.088 0.000 3.599 0.028 H82 #21 C6 #8 3.361 -0.021 0.066 -0.088 0.000 3.599 0.028 H82 #21 H71 #18 2.442 0.076 0.230 -0.154 0.000 2.970 0.022 H82 #21 H72 #19 2.666 -0.004 0.083 -0.087 0.000 2.970 0.022 H91 #22 N1 #1 2.550 0.820 1.336 -0.516 0.000 3.563 0.030 H91 #22 C2 #2 3.503 -0.026 0.044 -0.070 0.000 3.633 0.027 H91 #22 N3 #4 3.807 -0.026 0.013 -0.039 0.000 3.563 0.030 H91 #22 C4 #5 3.240 -0.002 0.114 -0.116 0.000 3.633 0.027 H91 #22 C6 #8 3.274 -0.012 0.092 -0.104 0.000 3.599 0.028 H91 #22 C7 #9 3.327 -0.018 0.075 -0.094 0.000 3.599 0.028 H91 #22 H1 #15 2.713 -0.021 0.030 -0.051 0.000 2.792 0.021 H91 #22 H81 #20 2.357 0.147 0.341 -0.194 0.000 2.970 0.022 H91 #22 H82 #21 2.718 -0.011 0.066 -0.077 0.000 2.970 0.022 H92 #23 N1 #1 3.239 -0.013 0.098 -0.111 0.000 3.563 0.030 H92 #23 C2 #2 3.887 -0.024 0.011 -0.035 0.000 3.633 0.027 H92 #23 N3 #4 3.541 -0.030 0.032 -0.062 0.000 3.563 0.030 H92 #23 C4 #5 2.547 0.954 1.498 -0.544 0.000 3.633 0.027 H92 #23 O4 #6 2.757 0.077 0.301 -0.224 0.000 3.280 0.036 H92 #23 C6 #8 3.163 0.009 0.139 -0.130 0.000 3.599 0.028 H92 #23 C7 #9 2.902 0.145 0.372 -0.227 0.000 3.599 0.028 H92 #23 H71 #18 2.873 -0.021 0.033 -0.054 0.000 2.970 0.022 H92 #23 H81 #20 3.020 -0.021 0.017 -0.039 0.000 2.970 0.022 H92 #23 H82 #21 2.367 0.137 0.325 -0.188 0.000 2.970 0.022 H101 #24 C2 #2 2.720 0.439 0.797 -0.358 0.000 3.633 0.027 H101 #24 S2 #3 2.965 1.096 1.772 -0.676 0.000 4.159 0.038 H101 #24 C4 #5 3.330 -0.015 0.082 -0.097 0.000 3.633 0.027 H101 #24 S11 #14 2.971 0.622 1.166 -0.544 0.000 3.929 0.044 H102 #25 C2 #2 3.333 -0.015 0.081 -0.096 0.000 3.633 0.027 H102 #25 S2 #3 4.271 -0.037 0.027 -0.064 0.000 4.159 0.038 H102 #25 C4 #5 2.620 0.696 1.150 -0.455 0.000 3.633 0.027 H102 #25 O4 #6 2.601 0.249 0.574 -0.325 0.000 3.280 0.036 H102 #25 S11 #14 2.944 0.702 1.278 -0.577 0.000 3.929 0.044 H111 #26 C2 #2 3.733 -0.027 0.019 -0.046 0.000 3.633 0.027 H111 #26 N3 #4 2.720 0.364 0.706 -0.342 0.000 3.563 0.030 H111 #26 C4 #5 3.031 0.070 0.248 -0.178 0.000 3.633 0.027 H111 #26 O4 #6 2.963 -0.012 0.128 -0.140 0.000 3.280 0.036 H111 #26 H101 #24 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H111 #26 H102 #25 2.527 0.033 0.156 -0.124 0.000 2.970 0.022 H112 #27 C2 #2 3.224 0.002 0.121 -0.120 0.000 3.633 0.027 H112 #27 S2 #3 3.488 0.086 0.324 -0.238 0.000 4.159 0.038 H112 #27 N3 #4 2.749 0.313 0.632 -0.319 0.000 3.563 0.030 H112 #27 C4 #5 3.680 -0.027 0.023 -0.050 0.000 3.633 0.027 H112 #27 H101 #24 2.516 0.037 0.164 -0.127 0.000 2.970 0.022 H112 #27 H102 #25 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H113 #28 C10 #12 2.948 -0.008 0.123 -0.132 4.488 3.276 0.033 H113 #28 H102 #25 2.621 -0.017 0.047 -0.064 0.000 2.792 0.021 H113 #28 H111 #26 2.580 -0.014 0.057 -0.071 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: C,C-BIS(DIMETHYLAMINO)METHYLENE-PHOSPHINE (AT -110 DEG.C) 981051413 New Structure Name/Conformational Index: FENNUH ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 -P=C N1 #2 NC=P N2 #3 NC=P C1 #4 C=P C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR H1 #9 HP H21 #10 HC H22 #11 HC H23 #12 HC H31 #13 HC H32 #14 HC H33 #15 HC H41 #16 HC H42 #17 HC H43 #18 HC H51 #19 HC H52 #20 HC H53 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 75 N1 #2 40 N2 #3 40 C1 #4 3 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 H1 #9 71 H21 #10 5 H22 #11 5 H23 #12 5 H31 #13 5 H32 #14 5 H33 #15 5 H41 #16 5 H42 #17 5 H43 #18 5 H51 #19 5 H52 #20 5 H53 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 H1 #9 0.000 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 -0.343 N1 #2 -0.788 N2 #3 -0.788 C1 #4 0.347 C2 #5 0.369 C3 #6 0.369 C4 #7 0.369 C5 #8 0.369 H1 #9 0.096 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 H51 #19 0.000 H52 #20 0.000 H53 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -44.53682 Bond Stretching 0.83334 Angle Bending 1.27520 Out-of-Plane Bending -0.38692 Stretch-Bend 0.32654 Bond Torsion Rotatable Bonds 15.41542 Ring Bonds 0.00000 Total Torsion 15.41542 Nonbonded vdW Repulsion 36.69480 vdW Attraction -19.68569 Net vdW 17.00910 Electrostatic -79.00951 RMS gradient = 2.90E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 C1 #4 75 3 0 1.729 1.710 0.019 0.101 4.191 P1 #1 H1 #9 75 71 0 1.419 1.423 -0.004 0.003 2.852 N1 #2 C1 #4 40 3 0 1.390 1.370 0.020 0.165 6.110 N1 #2 C2 #5 40 1 0 1.464 1.446 0.018 0.115 4.922 N1 #2 C3 #6 40 1 0 1.464 1.446 0.018 0.113 4.922 N2 #3 C1 #4 40 3 0 1.385 1.370 0.015 0.100 6.110 N2 #3 C4 #7 40 1 0 1.465 1.446 0.019 0.120 4.922 N2 #3 C5 #8 40 1 0 1.463 1.446 0.017 0.098 4.922 C2 #5 H21 #10 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #5 H22 #11 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #5 H23 #12 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #6 H31 #13 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #6 H32 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #6 H33 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #7 H41 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #7 H42 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #7 H43 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #8 H51 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #8 H52 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #8 H53 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 0.8333 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 P1 #1 H1 3 75 71 0 96.300 95.899 0.401 0.003 0.729 C1 N1 #2 C2 3 40 1 0 120.388 118.319 2.069 0.093 1.007 C1 N1 #2 C3 3 40 1 0 122.166 118.319 3.847 0.318 1.007 C2 N1 #2 C3 1 40 1 0 114.057 113.703 0.354 0.003 1.064 C1 N2 #3 C4 3 40 1 0 117.299 118.319 -1.020 0.023 1.007 C1 N2 #3 C5 3 40 1 0 120.211 118.319 1.892 0.078 1.007 C4 N2 #3 C5 1 40 1 0 113.592 113.703 -0.111 0.000 1.064 P1 C1 #4 N1 75 3 40 0 124.165 122.163 2.002 0.068 0.790 P1 C1 #4 N2 75 3 40 0 121.125 122.163 -1.038 0.019 0.790 N1 C1 #4 N2 40 3 40 0 114.699 117.002 -2.303 0.135 1.146 N1 C2 #5 H21 40 1 5 0 111.937 109.870 2.067 0.066 0.719 N1 C2 #5 H22 40 1 5 0 111.302 109.870 1.432 0.032 0.719 N1 C2 #5 H23 40 1 5 0 110.255 109.870 0.385 0.002 0.719 H21 C2 #5 H22 5 1 5 0 106.302 108.836 -2.534 0.074 0.516 H21 C2 #5 H23 5 1 5 0 107.834 108.836 -1.002 0.011 0.516 H22 C2 #5 H23 5 1 5 0 109.054 108.836 0.218 0.001 0.516 N1 C3 #6 H31 40 1 5 0 111.519 109.870 1.649 0.042 0.719 N1 C3 #6 H32 40 1 5 0 110.522 109.870 0.652 0.007 0.719 N1 C3 #6 H33 40 1 5 0 111.372 109.870 1.502 0.035 0.719 H31 C3 #6 H32 5 1 5 0 107.879 108.836 -0.957 0.010 0.516 H31 C3 #6 H33 5 1 5 0 105.934 108.836 -2.902 0.097 0.516 H32 C3 #6 H33 5 1 5 0 109.450 108.836 0.614 0.004 0.516 N2 C4 #7 H41 40 1 5 0 110.815 109.870 0.945 0.014 0.719 N2 C4 #7 H42 40 1 5 0 110.928 109.870 1.058 0.018 0.719 N2 C4 #7 H43 40 1 5 0 110.420 109.870 0.550 0.005 0.719 H41 C4 #7 H42 5 1 5 0 108.519 108.836 -0.317 0.001 0.516 H41 C4 #7 H43 5 1 5 0 108.571 108.836 -0.265 0.001 0.516 H42 C4 #7 H43 5 1 5 0 107.485 108.836 -1.351 0.021 0.516 N2 C5 #8 H51 40 1 5 0 110.009 109.870 0.139 0.000 0.719 N2 C5 #8 H52 40 1 5 0 111.556 109.870 1.686 0.044 0.719 N2 C5 #8 H53 40 1 5 0 110.793 109.870 0.923 0.013 0.719 H51 C5 #8 H52 5 1 5 0 108.149 108.836 -0.687 0.005 0.516 H51 C5 #8 H53 5 1 5 0 107.234 108.836 -1.602 0.029 0.516 H52 C5 #8 H53 5 1 5 0 108.966 108.836 0.130 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 1.2752 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 P1 #1 H1 3 75 71 0 96.300 0.401 0.019 0.003 0.150 C1 N1 #2 C2 3 40 1 0 120.388 2.069 0.020 0.031 0.300 C2 N1 #2 C1 1 40 3 0 120.388 2.069 0.018 0.029 0.300 C1 N1 #2 C3 3 40 1 0 122.166 3.847 0.020 0.057 0.300 C3 N1 #2 C1 1 40 3 0 122.166 3.847 0.018 0.053 0.300 C2 N1 #2 C3 1 40 1 0 114.057 0.354 0.018 0.005 0.300 C3 N1 #2 C2 1 40 1 0 114.057 0.354 0.018 0.005 0.300 C1 N2 #3 C4 3 40 1 0 117.299 -1.020 0.015 -0.012 0.300 C4 N2 #3 C1 1 40 3 0 117.299 -1.020 0.019 -0.014 0.300 C1 N2 #3 C5 3 40 1 0 120.211 1.892 0.015 0.022 0.300 C5 N2 #3 C1 1 40 3 0 120.211 1.892 0.017 0.024 0.300 C4 N2 #3 C5 1 40 1 0 113.592 -0.111 0.019 -0.002 0.300 C5 N2 #3 C4 1 40 1 0 113.592 -0.111 0.017 -0.001 0.300 P1 C1 #4 N1 75 3 40 0 124.165 2.002 0.019 0.047 0.500 N1 C1 #4 P1 40 3 75 0 124.165 2.002 0.020 0.030 0.300 P1 C1 #4 N2 75 3 40 0 121.125 -1.038 0.019 -0.024 0.500 N2 C1 #4 P1 40 3 75 0 121.125 -1.038 0.015 -0.012 0.300 N1 C1 #4 N2 40 3 40 0 114.699 -2.303 0.020 -0.055 0.482 N2 C1 #4 N1 40 3 40 0 114.699 -2.303 0.015 -0.043 0.482 N1 C2 #5 H21 40 1 5 0 111.937 2.067 0.018 0.032 0.335 H21 C2 #5 N1 5 1 40 0 111.937 2.067 0.002 0.000 0.023 N1 C2 #5 H22 40 1 5 0 111.302 1.432 0.018 0.022 0.335 H22 C2 #5 N1 5 1 40 0 111.302 1.432 0.002 0.000 0.023 N1 C2 #5 H23 40 1 5 0 110.255 0.385 0.018 0.006 0.335 H23 C2 #5 N1 5 1 40 0 110.255 0.385 0.002 0.000 0.023 H21 C2 #5 H22 5 1 5 0 106.302 -2.534 0.002 -0.002 0.115 H22 C2 #5 H21 5 1 5 0 106.302 -2.534 0.002 -0.001 0.115 H21 C2 #5 H23 5 1 5 0 107.834 -1.002 0.002 -0.001 0.115 H23 C2 #5 H21 5 1 5 0 107.834 -1.002 0.002 -0.001 0.115 H22 C2 #5 H23 5 1 5 0 109.054 0.218 0.002 0.000 0.115 H23 C2 #5 H22 5 1 5 0 109.054 0.218 0.002 0.000 0.115 N1 C3 #6 H31 40 1 5 0 111.519 1.649 0.018 0.025 0.335 H31 C3 #6 N1 5 1 40 0 111.519 1.649 0.003 0.000 0.023 N1 C3 #6 H32 40 1 5 0 110.522 0.652 0.018 0.010 0.335 H32 C3 #6 N1 5 1 40 0 110.522 0.652 0.002 0.000 0.023 N1 C3 #6 H33 40 1 5 0 111.372 1.502 0.018 0.023 0.335 H33 C3 #6 N1 5 1 40 0 111.372 1.502 0.002 0.000 0.023 H31 C3 #6 H32 5 1 5 0 107.879 -0.957 0.003 -0.001 0.115 H32 C3 #6 H31 5 1 5 0 107.879 -0.957 0.002 -0.001 0.115 H31 C3 #6 H33 5 1 5 0 105.934 -2.902 0.003 -0.002 0.115 H33 C3 #6 H31 5 1 5 0 105.934 -2.902 0.002 -0.002 0.115 H32 C3 #6 H33 5 1 5 0 109.450 0.614 0.002 0.000 0.115 H33 C3 #6 H32 5 1 5 0 109.450 0.614 0.002 0.000 0.115 N2 C4 #7 H41 40 1 5 0 110.815 0.945 0.019 0.015 0.335 H41 C4 #7 N2 5 1 40 0 110.815 0.945 0.002 0.000 0.023 N2 C4 #7 H42 40 1 5 0 110.928 1.058 0.019 0.017 0.335 H42 C4 #7 N2 5 1 40 0 110.928 1.058 0.002 0.000 0.023 N2 C4 #7 H43 40 1 5 0 110.420 0.550 0.019 0.009 0.335 H43 C4 #7 N2 5 1 40 0 110.420 0.550 0.002 0.000 0.023 H41 C4 #7 H42 5 1 5 0 108.519 -0.317 0.002 0.000 0.115 H42 C4 #7 H41 5 1 5 0 108.519 -0.317 0.002 0.000 0.115 H41 C4 #7 H43 5 1 5 0 108.571 -0.265 0.002 0.000 0.115 H43 C4 #7 H41 5 1 5 0 108.571 -0.265 0.002 0.000 0.115 H42 C4 #7 H43 5 1 5 0 107.485 -1.351 0.002 -0.001 0.115 H43 C4 #7 H42 5 1 5 0 107.485 -1.351 0.002 -0.001 0.115 N2 C5 #8 H51 40 1 5 0 110.009 0.139 0.017 0.002 0.335 H51 C5 #8 N2 5 1 40 0 110.009 0.139 0.002 0.000 0.023 N2 C5 #8 H52 40 1 5 0 111.556 1.686 0.017 0.024 0.335 H52 C5 #8 N2 5 1 40 0 111.556 1.686 0.002 0.000 0.023 N2 C5 #8 H53 40 1 5 0 110.793 0.923 0.017 0.013 0.335 H53 C5 #8 N2 5 1 40 0 110.793 0.923 0.002 0.000 0.023 H51 C5 #8 H52 5 1 5 0 108.149 -0.687 0.002 0.000 0.115 H52 C5 #8 H51 5 1 5 0 108.149 -0.687 0.002 0.000 0.115 H51 C5 #8 H53 5 1 5 0 107.234 -1.602 0.002 -0.001 0.115 H53 C5 #8 H51 5 1 5 0 107.234 -1.602 0.002 -0.001 0.115 H52 C5 #8 H53 5 1 5 0 108.966 0.130 0.002 0.000 0.115 H53 C5 #8 H52 5 1 5 0 108.966 0.130 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3265 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C3 #6 3 40 1 1 18.505 -0.038 -0.005 C1 N1 C3 C2 #5 3 40 1 1 -18.871 -0.039 -0.005 C2 N1 C3 C1 #4 1 40 1 3 17.447 -0.033 -0.005 C1 N2 C4 C5 #8 3 40 1 1 29.506 -0.095 -0.005 C1 N2 C5 C4 #7 3 40 1 1 -30.428 -0.101 -0.005 C4 N2 C5 C1 #4 1 40 1 3 28.528 -0.089 -0.005 P1 C1 N1 N2 #3 75 3 40 40 1.077 0.003 0.130 P1 C1 N2 N1 #2 75 3 40 40 -1.041 0.003 0.130 N1 C1 N2 P1 #1 40 3 40 75 0.981 0.003 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3869 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #4 N1 #2 C2 75 3 40 1 0 162.772 0.342 0.000 3.900 0.000 P1 C1 #4 N1 #2 C3 75 3 40 1 0 4.793 0.027 0.000 3.900 0.000 P1 C1 #4 N2 #3 C4 75 3 40 1 0 87.875 3.895 0.000 3.900 0.000 P1 C1 #4 N2 #3 C5 75 3 40 1 0 -57.380 2.767 0.000 3.900 0.000 N1 C1 #4 P1 #1 H1 40 3 75 71 0 178.517 0.013 0.000 19.000 0.000 N1 C1 #4 N2 #3 C4 40 3 40 1 0 -90.979 3.899 0.000 3.900 0.000 N1 C1 #4 N2 #3 C5 40 3 40 1 0 123.766 2.695 0.000 3.900 0.000 N2 C1 #4 P1 #1 H1 40 3 75 71 0 -0.225 0.000 0.000 19.000 0.000 N2 C1 #4 N1 #2 C2 40 3 40 1 0 -18.413 0.389 0.000 3.900 0.000 N2 C1 #4 N1 #2 C3 40 3 40 1 0 -176.392 0.015 0.000 3.900 0.000 C1 N1 #2 C2 #5 H21 3 40 1 5 0 176.041 0.003 0.000 0.000 0.250 C1 N1 #2 C2 #5 H22 3 40 1 5 0 57.235 0.001 0.000 0.000 0.250 C1 N1 #2 C2 #5 H23 3 40 1 5 0 -63.922 0.003 0.000 0.000 0.250 C1 N1 #2 C3 #6 H31 3 40 1 5 0 -169.696 0.018 0.000 0.000 0.250 C1 N1 #2 C3 #6 H32 3 40 1 5 0 70.306 0.018 0.000 0.000 0.250 C1 N1 #2 C3 #6 H33 3 40 1 5 0 -51.584 0.012 0.000 0.000 0.250 C1 N2 #3 C4 #7 H41 3 40 1 5 0 -79.146 0.058 0.000 0.000 0.250 C1 N2 #3 C4 #7 H42 3 40 1 5 0 41.462 0.054 0.000 0.000 0.250 C1 N2 #3 C4 #7 H43 3 40 1 5 0 160.516 0.060 0.000 0.000 0.250 C1 N2 #3 C5 #8 H51 3 40 1 5 0 -156.161 0.085 0.000 0.000 0.250 C1 N2 #3 C5 #8 H52 3 40 1 5 0 83.821 0.085 0.000 0.000 0.250 C1 N2 #3 C5 #8 H53 3 40 1 5 0 -37.767 0.076 0.000 0.000 0.250 C2 N1 #2 C3 #6 H31 1 40 1 5 0 31.049 0.118 0.000 0.000 0.250 C2 N1 #2 C3 #6 H32 1 40 1 5 0 -88.950 0.118 0.000 0.000 0.250 C2 N1 #2 C3 #6 H33 1 40 1 5 0 149.160 0.130 0.000 0.000 0.250 C3 N1 #2 C2 #5 H21 1 40 1 5 0 -24.299 0.162 0.000 0.000 0.250 C3 N1 #2 C2 #5 H22 1 40 1 5 0 -143.104 0.169 0.000 0.000 0.250 C3 N1 #2 C2 #5 H23 1 40 1 5 0 95.739 0.162 0.000 0.000 0.250 C4 N2 #3 C5 #8 H51 1 40 1 5 0 57.387 0.001 0.000 0.000 0.250 C4 N2 #3 C5 #8 H52 1 40 1 5 0 -62.631 0.001 0.000 0.000 0.250 C4 N2 #3 C5 #8 H53 1 40 1 5 0 175.782 0.003 0.000 0.000 0.250 C5 N2 #3 C4 #7 H41 1 40 1 5 0 68.344 0.012 0.000 0.000 0.250 C5 N2 #3 C4 #7 H42 1 40 1 5 0 -171.047 0.013 0.000 0.000 0.250 C5 N2 #3 C4 #7 H43 1 40 1 5 0 -51.993 0.011 0.000 0.000 0.250 TOTAL TORSION STRAIN ENERGY = 15.4154 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -46.585 17.009 36.695 -19.686 -79.010 15.415 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 P1 #1 4.088 -0.083 0.284 -0.367 -7.625 4.393 0.115 C2 #5 N2 #3 2.739 2.477 3.877 -1.400 -25.977 3.914 0.070 C3 #6 P1 #1 3.148 3.124 5.101 -1.977 -9.866 4.393 0.115 C3 #6 N2 #3 3.713 -0.061 0.136 -0.197 -19.255 3.914 0.070 C4 #7 P1 #1 3.528 0.637 1.588 -0.952 -8.817 4.393 0.115 C4 #7 N1 #2 3.210 0.262 0.769 -0.507 -22.228 3.914 0.070 C4 #7 C2 #5 3.520 -0.008 0.274 -0.282 12.672 3.938 0.068 C5 #8 P1 #1 3.296 1.779 3.253 -1.475 -9.430 4.393 0.115 C5 #8 N1 #2 3.503 -0.010 0.278 -0.288 -20.395 3.914 0.070 C5 #8 C2 #5 3.738 -0.060 0.131 -0.190 11.942 3.938 0.068 H1 #9 N2 #3 2.610 -0.017 0.017 -0.034 -7.070 2.602 0.017 H1 #9 C4 #7 3.204 -0.033 0.044 -0.076 3.609 3.276 0.033 H1 #9 C5 #8 2.733 0.085 0.300 -0.215 4.220 3.276 0.033 H21 #10 N2 #3 3.806 -0.026 0.013 -0.039 0.000 3.563 0.030 H21 #10 C1 #4 3.397 -0.021 0.064 -0.085 0.000 3.633 0.027 H21 #10 C3 #6 2.539 0.911 1.446 -0.534 0.000 3.599 0.028 H22 #11 P1 #1 4.495 -0.031 0.014 -0.046 0.000 4.182 0.037 H22 #11 N2 #3 2.572 0.743 1.232 -0.489 0.000 3.563 0.030 H22 #11 C1 #4 2.781 0.324 0.634 -0.310 0.000 3.633 0.027 H22 #11 C3 #6 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H22 #11 C4 #7 2.949 0.107 0.312 -0.205 0.000 3.599 0.028 H22 #11 C5 #8 3.636 -0.028 0.025 -0.053 0.000 3.599 0.028 H23 #12 P1 #1 4.338 -0.035 0.023 -0.058 0.000 4.182 0.037 H23 #12 N2 #3 2.905 0.125 0.348 -0.224 0.000 3.563 0.030 H23 #12 C1 #4 2.810 0.279 0.570 -0.290 0.000 3.633 0.027 H23 #12 C3 #6 3.012 0.067 0.245 -0.179 0.000 3.599 0.028 H23 #12 C5 #8 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H31 #13 P1 #1 4.221 -0.036 0.033 -0.069 0.000 4.182 0.037 H31 #13 C1 #4 3.402 -0.021 0.063 -0.084 0.000 3.633 0.027 H31 #13 C2 #5 2.561 0.828 1.334 -0.506 0.000 3.599 0.028 H31 #13 H21 #10 2.161 0.490 0.827 -0.337 0.000 2.970 0.022 H32 #14 P1 #1 3.255 0.339 0.711 -0.372 0.000 4.182 0.037 H32 #14 C1 #4 2.884 0.186 0.431 -0.245 0.000 3.633 0.027 H32 #14 C2 #5 2.961 0.098 0.298 -0.199 0.000 3.599 0.028 H32 #14 H21 #10 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022 H32 #14 H23 #12 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022 H33 #15 P1 #1 2.938 1.247 1.964 -0.717 0.000 4.182 0.037 H33 #15 C1 #4 2.776 0.332 0.645 -0.313 0.000 3.633 0.027 H33 #15 C2 #5 3.350 -0.020 0.069 -0.090 0.000 3.599 0.028 H41 #16 P1 #1 3.435 0.133 0.396 -0.263 0.000 4.182 0.037 H41 #16 C1 #4 2.878 0.192 0.441 -0.249 0.000 3.633 0.027 H41 #16 C5 #8 2.790 0.276 0.569 -0.293 0.000 3.599 0.028 H41 #16 H1 #9 2.799 -0.021 0.020 -0.042 0.000 2.792 0.021 H42 #17 P1 #1 3.799 -0.015 0.122 -0.137 0.000 4.182 0.037 H42 #17 N1 #2 2.999 0.061 0.243 -0.182 0.000 3.563 0.030 H42 #17 C1 #4 2.623 0.685 1.136 -0.451 0.000 3.633 0.027 H42 #17 C2 #5 3.297 -0.015 0.084 -0.099 0.000 3.599 0.028 H42 #17 C5 #8 3.393 -0.023 0.059 -0.082 0.000 3.599 0.028 H42 #17 H22 #11 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022 H43 #18 P1 #1 4.528 -0.030 0.013 -0.044 0.000 4.182 0.037 H43 #18 C1 #4 3.333 -0.015 0.081 -0.096 0.000 3.633 0.027 H43 #18 C5 #8 2.659 0.529 0.927 -0.398 0.000 3.599 0.028 H43 #18 H22 #11 3.147 -0.019 0.010 -0.030 0.000 2.970 0.022 H51 #19 P1 #1 4.359 -0.034 0.021 -0.056 0.000 4.182 0.037 H51 #19 C1 #4 3.342 -0.016 0.078 -0.095 0.000 3.633 0.027 H51 #19 C4 #7 2.692 0.453 0.820 -0.368 0.000 3.599 0.028 H51 #19 H43 #18 2.435 0.081 0.238 -0.157 0.000 2.970 0.022 H52 #20 P1 #1 3.250 0.347 0.723 -0.376 0.000 4.182 0.037 H52 #20 C1 #4 2.962 0.116 0.322 -0.207 0.000 3.633 0.027 H52 #20 C4 #7 2.755 0.330 0.647 -0.317 0.000 3.599 0.028 H52 #20 H1 #9 2.253 0.107 0.277 -0.170 0.000 2.792 0.021 H52 #20 H41 #16 2.650 -0.002 0.089 -0.091 0.000 2.970 0.022 H52 #20 H43 #18 3.036 -0.021 0.016 -0.037 0.000 2.970 0.022 H53 #21 P1 #1 3.358 0.204 0.508 -0.305 0.000 4.182 0.037 H53 #21 N1 #2 3.514 -0.030 0.035 -0.065 0.000 3.563 0.030 H53 #21 C1 #4 2.653 0.598 1.017 -0.419 0.000 3.633 0.027 H53 #21 C2 #5 3.717 -0.027 0.018 -0.045 0.000 3.599 0.028 H53 #21 C4 #7 3.396 -0.024 0.058 -0.082 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: T-BUTYL 2-DIAZO-1,3-DIOXO-HEXAHYDRO-1H-PYRAZOLO(1,2-A)-PYRI 981051413 New Structure Name/Conformational Index: FENYIG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 11 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 11 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=ON O1 #2 O=CN C2 #3 C=N C3 #4 C=ON O2 #5 O=CN N1 #6 NC=O C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR N2 #11 NC=O N3 #12 =N= N4 #13 NAZT C8 #14 COO O3 #15 O=CO O4 #16 OC=O C9 #17 CR C10 #18 CR C11 #19 CR C12 #20 CR H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HC H14 #34 HC H15 #35 HC H16 #36 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 O1 #2 7 C2 #3 3 C3 #4 3 O2 #5 7 N1 #6 10 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 N2 #11 10 N3 #12 53 N4 #13 47 C8 #14 3 O3 #15 7 O4 #16 6 C9 #17 1 C10 #18 1 C11 #19 1 C12 #20 1 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 5 H14 #34 5 H15 #35 5 H16 #36 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 O1 #2 0.000 C2 #3 0.000 C3 #4 0.000 O2 #5 0.000 N1 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 N2 #11 0.000 N3 #12 0.000 N4 #13 0.000 C8 #14 0.000 O3 #15 0.000 O4 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.630 O1 #2 -0.570 C2 #3 0.013 C3 #4 0.630 O2 #5 -0.570 N1 #6 -0.360 C4 #7 0.361 C5 #8 0.000 C6 #9 0.000 C7 #10 0.300 N2 #11 -0.360 N3 #12 0.357 N4 #13 -0.370 C8 #14 0.659 O3 #15 -0.570 O4 #16 -0.430 C9 #17 0.280 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 12.36500 Bond Stretching 4.29148 Angle Bending 27.97451 Out-of-Plane Bending -2.07319 Stretch-Bend -0.66502 Bond Torsion Rotatable Bonds 2.92093 Ring Bonds -4.08561 Total Torsion -1.16468 Nonbonded vdW Repulsion 55.47087 vdW Attraction -37.56391 Net vdW 17.90697 Electrostatic -33.90505 RMS gradient = 3.02E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 O1 #2 3 7 0 1.207 1.222 -0.015 0.215 12.950 C1 #1 C2 #3 3 3 1 1.470 1.489 -0.019 0.117 4.418 C1 #1 N2 #11 3 10 0 1.384 1.369 0.015 0.088 5.829 C2 #3 C3 #4 3 3 1 1.469 1.489 -0.020 0.127 4.418 C2 #3 N3 #12 3 53 0 1.299 1.320 -0.021 0.250 7.637 C3 #4 O2 #5 3 7 0 1.206 1.222 -0.016 0.232 12.950 C3 #4 N1 #6 3 10 0 1.380 1.369 0.011 0.049 5.829 N1 #6 C4 #7 10 1 0 1.456 1.436 0.020 0.133 4.664 N1 #6 N2 #11 10 10 0 1.437 1.374 0.063 1.003 3.977 C4 #7 C5 #8 1 1 0 1.534 1.508 0.026 0.196 4.258 C4 #7 C8 #14 1 3 0 1.536 1.492 0.044 0.527 4.190 C4 #7 H1 #21 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #8 C6 #9 1 1 0 1.533 1.508 0.025 0.180 4.258 C5 #8 H2 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #8 H3 #23 1 5 0 1.098 1.093 0.005 0.007 4.766 C6 #9 C7 #10 1 1 0 1.526 1.508 0.018 0.094 4.258 C6 #9 H4 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #9 H5 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #10 N2 #11 1 10 0 1.447 1.436 0.011 0.037 4.664 C7 #10 H6 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #10 H7 #27 1 5 0 1.097 1.093 0.004 0.004 4.766 N3 #12 N4 #13 53 47 0 1.141 1.140 0.001 0.001 12.192 C8 #14 O3 #15 3 7 0 1.223 1.222 0.001 0.001 12.950 C8 #14 O4 #16 3 6 0 1.363 1.355 0.008 0.026 5.801 O4 #16 C9 #17 6 1 0 1.452 1.418 0.034 0.387 5.047 C9 #17 C10 #18 1 1 0 1.533 1.508 0.025 0.175 4.258 C9 #17 C11 #19 1 1 0 1.536 1.508 0.028 0.230 4.258 C9 #17 C12 #20 1 1 0 1.532 1.508 0.024 0.174 4.258 C10 #18 H8 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #18 H9 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #18 H10 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #19 H11 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #19 H12 #32 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #19 H13 #33 1 5 0 1.096 1.093 0.003 0.004 4.766 C12 #20 H14 #34 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #20 H15 #35 1 5 0 1.094 1.093 0.001 0.000 4.766 C12 #20 H16 #36 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 4.2915 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #1 C2 7 3 3 1 125.223 117.024 8.199 1.277 0.919 O1 C1 #1 N2 7 3 10 0 132.387 127.152 5.235 0.525 0.907 C2 C1 #1 N2 3 3 10 1 102.221 110.421 -8.200 1.759 1.129 C1 C2 #3 C3 3 3 3 2 112.418 121.775 -9.357 1.681 0.822 C1 C2 #3 N3 3 3 53 1 123.816 109.169 14.647 4.940 1.170 C3 C2 #3 N3 3 3 53 1 123.766 109.169 14.597 4.908 1.170 C2 C3 #4 O2 3 3 7 1 125.915 117.024 8.891 1.494 0.919 C2 C3 #4 N1 3 3 10 1 102.082 110.421 -8.339 1.821 1.129 O2 C3 #4 N1 7 3 10 0 131.954 127.152 4.802 0.443 0.907 C3 N1 #6 C4 3 10 1 0 123.780 119.600 4.180 0.305 0.821 C3 N1 #6 N2 3 10 10 0 111.335 115.377 -4.042 0.436 1.184 C4 N1 #6 N2 1 10 10 0 117.222 111.009 6.213 1.010 1.247 N1 C4 #7 C5 10 1 1 0 110.442 109.960 0.482 0.005 1.050 N1 C4 #7 C8 10 1 3 0 111.083 102.655 8.428 0.929 0.634 N1 C4 #7 H1 10 1 5 0 106.790 107.646 -0.856 0.012 0.740 C5 C4 #7 C8 1 1 3 0 111.353 107.517 3.836 0.244 0.777 C5 C4 #7 H1 1 1 5 0 110.321 110.549 -0.228 0.001 0.636 C8 C4 #7 H1 3 1 5 0 106.686 108.385 -1.699 0.042 0.650 C4 C5 #8 C6 1 1 1 0 111.742 109.608 2.134 0.084 0.851 C4 C5 #8 H2 1 1 5 0 111.120 110.549 0.571 0.005 0.636 C4 C5 #8 H3 1 1 5 0 108.875 110.549 -1.674 0.040 0.636 C6 C5 #8 H2 1 1 5 0 109.519 110.549 -1.030 0.015 0.636 C6 C5 #8 H3 1 1 5 0 108.441 110.549 -2.108 0.063 0.636 H2 C5 #8 H3 5 1 5 0 106.991 108.836 -1.845 0.039 0.516 C5 C6 #9 C7 1 1 1 0 111.102 109.608 1.494 0.041 0.851 C5 C6 #9 H4 1 1 5 0 109.945 110.549 -0.604 0.005 0.636 C5 C6 #9 H5 1 1 5 0 109.267 110.549 -1.282 0.023 0.636 C7 C6 #9 H4 1 1 5 0 109.868 110.549 -0.681 0.006 0.636 C7 C6 #9 H5 1 1 5 0 109.491 110.549 -1.058 0.016 0.636 H4 C6 #9 H5 5 1 5 0 107.078 108.836 -1.758 0.035 0.516 C6 C7 #10 N2 1 1 10 0 111.159 109.960 1.199 0.033 1.050 C6 C7 #10 H6 1 1 5 0 110.694 110.549 0.145 0.000 0.636 C6 C7 #10 H7 1 1 5 0 111.044 110.549 0.495 0.003 0.636 N2 C7 #10 H6 10 1 5 0 108.656 107.646 1.010 0.016 0.740 N2 C7 #10 H7 10 1 5 0 107.900 107.646 0.254 0.001 0.740 H6 C7 #10 H7 5 1 5 0 107.248 108.836 -1.588 0.029 0.516 C1 N2 #11 N1 3 10 10 0 110.626 115.377 -4.751 0.605 1.184 C1 N2 #11 C7 3 10 1 0 123.699 119.600 4.099 0.294 0.821 N1 N2 #11 C7 10 10 1 0 115.744 111.009 4.735 0.593 1.247 C2 N3 #12 N4 3 53 47 0 179.761 180.000 -0.239 0.001 0.574 C4 C8 #14 O3 1 3 7 0 124.995 124.410 0.585 0.007 0.938 C4 C8 #14 O4 1 3 6 0 109.421 109.716 -0.295 0.002 1.043 O3 C8 #14 O4 7 3 6 0 125.580 124.425 1.155 0.033 1.155 C8 O4 #16 C9 3 6 1 0 120.798 108.055 12.743 2.993 0.923 O4 C9 #17 C10 6 1 1 0 111.194 108.133 3.061 0.199 0.992 O4 C9 #17 C11 6 1 1 0 104.669 108.133 -3.464 0.267 0.992 O4 C9 #17 C12 6 1 1 0 111.308 108.133 3.175 0.214 0.992 C10 C9 #17 C11 1 1 1 0 108.638 109.608 -0.970 0.018 0.851 C10 C9 #17 C12 1 1 1 0 112.044 109.608 2.436 0.109 0.851 C11 C9 #17 C12 1 1 1 0 108.659 109.608 -0.949 0.017 0.851 C9 C10 #18 H8 1 1 5 0 111.328 110.549 0.779 0.008 0.636 C9 C10 #18 H9 1 1 5 0 110.767 110.549 0.218 0.001 0.636 C9 C10 #18 H10 1 1 5 0 111.974 110.549 1.425 0.028 0.636 H8 C10 #18 H9 5 1 5 0 108.565 108.836 -0.271 0.001 0.516 H8 C10 #18 H10 5 1 5 0 107.367 108.836 -1.469 0.025 0.516 H9 C10 #18 H10 5 1 5 0 106.634 108.836 -2.202 0.056 0.516 C9 C11 #19 H11 1 1 5 0 111.826 110.549 1.277 0.023 0.636 C9 C11 #19 H12 1 1 5 0 110.815 110.549 0.266 0.001 0.636 C9 C11 #19 H13 1 1 5 0 110.818 110.549 0.269 0.001 0.636 H11 C11 #19 H12 5 1 5 0 108.412 108.836 -0.424 0.002 0.516 H11 C11 #19 H13 5 1 5 0 108.417 108.836 -0.419 0.002 0.516 H12 C11 #19 H13 5 1 5 0 106.354 108.836 -2.482 0.071 0.516 C9 C12 #20 H14 1 1 5 0 111.322 110.549 0.773 0.008 0.636 C9 C12 #20 H15 1 1 5 0 111.977 110.549 1.428 0.028 0.636 C9 C12 #20 H16 1 1 5 0 110.777 110.549 0.228 0.001 0.636 H14 C12 #20 H15 5 1 5 0 107.364 108.836 -1.472 0.025 0.516 H14 C12 #20 H16 5 1 5 0 108.552 108.836 -0.284 0.001 0.516 H15 C12 #20 H16 5 1 5 0 106.644 108.836 -2.192 0.055 0.516 TOTAL ANGLE STRAIN ENERGY = 27.9745 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #1 C2 7 3 3 1 125.223 8.199 -0.015 -0.267 0.866 C2 C1 #1 O1 3 3 7 1 125.223 8.199 -0.019 0.036 -0.093 O1 C1 #1 N2 7 3 10 0 132.387 5.235 -0.015 -0.152 0.771 N2 C1 #1 O1 10 3 7 0 132.387 5.235 0.015 0.068 0.353 C2 C1 #1 N2 3 3 10 1 102.221 -8.200 -0.019 0.116 0.300 N2 C1 #1 C2 10 3 3 1 102.221 -8.200 0.015 -0.091 0.300 C1 C2 #3 C3 3 3 3 3 112.418 -9.357 -0.019 0.133 0.300 C3 C2 #3 C1 3 3 3 3 112.418 -9.357 -0.020 0.138 0.300 C1 C2 #3 N3 3 3 53 1 123.816 14.647 -0.019 -0.208 0.300 N3 C2 #3 C1 53 3 3 1 123.816 14.647 -0.021 -0.231 0.300 C3 C2 #3 N3 3 3 53 1 123.766 14.597 -0.020 -0.215 0.300 N3 C2 #3 C3 53 3 3 1 123.766 14.597 -0.021 -0.230 0.300 C2 C3 #4 O2 3 3 7 1 125.915 8.891 -0.020 0.041 -0.093 O2 C3 #4 C2 7 3 3 1 125.915 8.891 -0.016 -0.301 0.866 C2 C3 #4 N1 3 3 10 1 102.082 -8.339 -0.020 0.123 0.300 N1 C3 #4 C2 10 3 3 1 102.082 -8.339 0.011 -0.069 0.300 O2 C3 #4 N1 7 3 10 0 131.954 4.802 -0.016 -0.145 0.771 N1 C3 #4 O2 10 3 7 0 131.954 4.802 0.011 0.046 0.353 C3 N1 #6 C4 3 10 1 0 123.780 4.180 0.011 0.039 0.340 C4 N1 #6 C3 1 10 3 0 123.780 4.180 0.020 -0.004 -0.021 C3 N1 #6 N2 3 10 10 0 111.335 -4.042 0.011 -0.033 0.300 N2 N1 #6 C3 10 10 3 0 111.335 -4.042 0.063 -0.192 0.300 C4 N1 #6 N2 1 10 10 0 117.222 6.213 0.020 0.095 0.300 N2 N1 #6 C4 10 10 1 0 117.222 6.213 0.063 0.295 0.300 N1 C4 #7 C5 10 1 1 0 110.442 0.482 0.020 0.008 0.338 C5 C4 #7 N1 1 1 10 0 110.442 0.482 0.026 0.006 0.187 N1 C4 #7 C8 10 1 3 0 111.083 8.428 0.020 0.084 0.195 C8 C4 #7 N1 3 1 10 0 111.083 8.428 0.044 0.035 0.038 N1 C4 #7 H1 10 1 5 0 106.790 -0.856 0.020 -0.011 0.261 H1 C4 #7 N1 5 1 10 0 106.790 -0.856 0.004 0.000 0.043 C5 C4 #7 C8 1 1 3 0 111.353 3.836 0.026 0.053 0.211 C8 C4 #7 C5 3 1 1 0 111.353 3.836 0.044 0.039 0.092 C5 C4 #7 H1 1 1 5 0 110.321 -0.228 0.026 -0.003 0.227 H1 C4 #7 C5 5 1 1 0 110.321 -0.228 0.004 0.000 0.070 C8 C4 #7 H1 3 1 5 0 106.686 -1.699 0.044 -0.029 0.157 H1 C4 #7 C8 5 1 3 0 106.686 -1.699 0.004 -0.002 0.115 C4 C5 #8 C6 1 1 1 0 111.742 2.134 0.026 0.029 0.206 C6 C5 #8 C4 1 1 1 0 111.742 2.134 0.025 0.027 0.206 C4 C5 #8 H2 1 1 5 0 111.120 0.571 0.026 0.008 0.227 H2 C5 #8 C4 5 1 1 0 111.120 0.571 0.003 0.000 0.070 C4 C5 #8 H3 1 1 5 0 108.875 -1.674 0.026 -0.025 0.227 H3 C5 #8 C4 5 1 1 0 108.875 -1.674 0.005 -0.001 0.070 C6 C5 #8 H2 1 1 5 0 109.519 -1.030 0.025 -0.015 0.227 H2 C5 #8 C6 5 1 1 0 109.519 -1.030 0.003 -0.001 0.070 C6 C5 #8 H3 1 1 5 0 108.441 -2.108 0.025 -0.030 0.227 H3 C5 #8 C6 5 1 1 0 108.441 -2.108 0.005 -0.002 0.070 H2 C5 #8 H3 5 1 5 0 106.991 -1.845 0.003 -0.001 0.115 H3 C5 #8 H2 5 1 5 0 106.991 -1.845 0.005 -0.002 0.115 C5 C6 #9 C7 1 1 1 0 111.102 1.494 0.025 0.019 0.206 C7 C6 #9 C5 1 1 1 0 111.102 1.494 0.018 0.014 0.206 C5 C6 #9 H4 1 1 5 0 109.945 -0.604 0.025 -0.009 0.227 H4 C6 #9 C5 5 1 1 0 109.945 -0.604 0.002 0.000 0.070 C5 C6 #9 H5 1 1 5 0 109.267 -1.282 0.025 -0.018 0.227 H5 C6 #9 C5 5 1 1 0 109.267 -1.282 0.004 -0.001 0.070 C7 C6 #9 H4 1 1 5 0 109.868 -0.681 0.018 -0.007 0.227 H4 C6 #9 C7 5 1 1 0 109.868 -0.681 0.002 0.000 0.070 C7 C6 #9 H5 1 1 5 0 109.491 -1.058 0.018 -0.011 0.227 H5 C6 #9 C7 5 1 1 0 109.491 -1.058 0.004 -0.001 0.070 H4 C6 #9 H5 5 1 5 0 107.078 -1.758 0.002 -0.001 0.115 H5 C6 #9 H4 5 1 5 0 107.078 -1.758 0.004 -0.002 0.115 C6 C7 #10 N2 1 1 10 0 111.159 1.199 0.018 0.010 0.187 N2 C7 #10 C6 10 1 1 0 111.159 1.199 0.011 0.011 0.338 C6 C7 #10 H6 1 1 5 0 110.694 0.145 0.018 0.001 0.227 H6 C7 #10 C6 5 1 1 0 110.694 0.145 0.002 0.000 0.070 C6 C7 #10 H7 1 1 5 0 111.044 0.495 0.018 0.005 0.227 H7 C7 #10 C6 5 1 1 0 111.044 0.495 0.004 0.000 0.070 N2 C7 #10 H6 10 1 5 0 108.656 1.010 0.011 0.007 0.261 H6 C7 #10 N2 5 1 10 0 108.656 1.010 0.002 0.000 0.043 N2 C7 #10 H7 10 1 5 0 107.900 0.254 0.011 0.002 0.261 H7 C7 #10 N2 5 1 10 0 107.900 0.254 0.004 0.000 0.043 H6 C7 #10 H7 5 1 5 0 107.248 -1.588 0.002 -0.001 0.115 H7 C7 #10 H6 5 1 5 0 107.248 -1.588 0.004 -0.002 0.115 C1 N2 #11 N1 3 10 10 0 110.626 -4.751 0.015 -0.053 0.300 N1 N2 #11 C1 10 10 3 0 110.626 -4.751 0.063 -0.225 0.300 C1 N2 #11 C7 3 10 1 0 123.699 4.099 0.015 0.052 0.340 C7 N2 #11 C1 1 10 3 0 123.699 4.099 0.011 -0.002 -0.021 N1 N2 #11 C7 10 10 1 0 115.744 4.735 0.063 0.225 0.300 C7 N2 #11 N1 1 10 10 0 115.744 4.735 0.011 0.038 0.300 C4 C8 #14 O3 1 3 7 0 124.995 0.585 0.044 0.010 0.154 O3 C8 #14 C4 7 3 1 0 124.995 0.585 0.001 0.002 0.856 C4 C8 #14 O4 1 3 6 0 109.421 -0.295 0.044 -0.011 0.338 O4 C8 #14 C4 6 3 1 0 109.421 -0.295 0.008 -0.004 0.732 O3 C8 #14 O4 7 3 6 0 125.580 1.155 0.001 0.002 0.578 O4 C8 #14 O3 6 3 7 0 125.580 1.155 0.008 0.011 0.494 C8 O4 #16 C9 3 6 1 0 120.798 12.743 0.008 0.065 0.252 C9 O4 #16 C8 1 6 3 0 120.798 12.743 0.034 -0.165 -0.153 O4 C9 #17 C10 6 1 1 0 111.194 3.061 0.034 0.108 0.417 C10 C9 #17 O4 1 1 6 0 111.194 3.061 0.025 0.033 0.173 O4 C9 #17 C11 6 1 1 0 104.669 -3.464 0.034 -0.122 0.417 C11 C9 #17 O4 1 1 6 0 104.669 -3.464 0.028 -0.042 0.173 O4 C9 #17 C12 6 1 1 0 111.308 3.175 0.034 0.112 0.417 C12 C9 #17 O4 1 1 6 0 111.308 3.175 0.024 0.034 0.173 C10 C9 #17 C11 1 1 1 0 108.638 -0.970 0.025 -0.012 0.206 C11 C9 #17 C10 1 1 1 0 108.638 -0.970 0.028 -0.014 0.206 C10 C9 #17 C12 1 1 1 0 112.044 2.436 0.025 0.031 0.206 C12 C9 #17 C10 1 1 1 0 112.044 2.436 0.024 0.031 0.206 C11 C9 #17 C12 1 1 1 0 108.659 -0.949 0.028 -0.014 0.206 C12 C9 #17 C11 1 1 1 0 108.659 -0.949 0.024 -0.012 0.206 C9 C10 #18 H8 1 1 5 0 111.328 0.779 0.025 0.011 0.227 H8 C10 #18 C9 5 1 1 0 111.328 0.779 0.002 0.000 0.070 C9 C10 #18 H9 1 1 5 0 110.767 0.218 0.025 0.003 0.227 H9 C10 #18 C9 5 1 1 0 110.767 0.218 0.003 0.000 0.070 C9 C10 #18 H10 1 1 5 0 111.974 1.425 0.025 0.020 0.227 H10 C10 #18 C9 5 1 1 0 111.974 1.425 0.001 0.000 0.070 H8 C10 #18 H9 5 1 5 0 108.565 -0.271 0.002 0.000 0.115 H9 C10 #18 H8 5 1 5 0 108.565 -0.271 0.003 0.000 0.115 H8 C10 #18 H10 5 1 5 0 107.367 -1.469 0.002 -0.001 0.115 H10 C10 #18 H8 5 1 5 0 107.367 -1.469 0.001 0.000 0.115 H9 C10 #18 H10 5 1 5 0 106.634 -2.202 0.003 -0.002 0.115 H10 C10 #18 H9 5 1 5 0 106.634 -2.202 0.001 -0.001 0.115 C9 C11 #19 H11 1 1 5 0 111.826 1.277 0.028 0.021 0.227 H11 C11 #19 C9 5 1 1 0 111.826 1.277 0.002 0.000 0.070 C9 C11 #19 H12 1 1 5 0 110.815 0.266 0.028 0.004 0.227 H12 C11 #19 C9 5 1 1 0 110.815 0.266 0.003 0.000 0.070 C9 C11 #19 H13 1 1 5 0 110.818 0.269 0.028 0.004 0.227 H13 C11 #19 C9 5 1 1 0 110.818 0.269 0.003 0.000 0.070 H11 C11 #19 H12 5 1 5 0 108.412 -0.424 0.002 0.000 0.115 H12 C11 #19 H11 5 1 5 0 108.412 -0.424 0.003 0.000 0.115 H11 C11 #19 H13 5 1 5 0 108.417 -0.419 0.002 0.000 0.115 H13 C11 #19 H11 5 1 5 0 108.417 -0.419 0.003 0.000 0.115 H12 C11 #19 H13 5 1 5 0 106.354 -2.482 0.003 -0.002 0.115 H13 C11 #19 H12 5 1 5 0 106.354 -2.482 0.003 -0.002 0.115 C9 C12 #20 H14 1 1 5 0 111.322 0.773 0.024 0.011 0.227 H14 C12 #20 C9 5 1 1 0 111.322 0.773 0.002 0.000 0.070 C9 C12 #20 H15 1 1 5 0 111.977 1.428 0.024 0.020 0.227 H15 C12 #20 C9 5 1 1 0 111.977 1.428 0.001 0.000 0.070 C9 C12 #20 H16 1 1 5 0 110.777 0.228 0.024 0.003 0.227 H16 C12 #20 C9 5 1 1 0 110.777 0.228 0.003 0.000 0.070 H14 C12 #20 H15 5 1 5 0 107.364 -1.472 0.002 -0.001 0.115 H15 C12 #20 H14 5 1 5 0 107.364 -1.472 0.001 0.000 0.115 H14 C12 #20 H16 5 1 5 0 108.552 -0.284 0.002 0.000 0.115 H16 C12 #20 H14 5 1 5 0 108.552 -0.284 0.003 0.000 0.115 H15 C12 #20 H16 5 1 5 0 106.644 -2.192 0.001 -0.001 0.115 H16 C12 #20 H15 5 1 5 0 106.644 -2.192 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6650 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 N2 #11 7 3 3 10 4.137 0.049 0.130 O1 C1 N2 C2 #3 7 3 10 3 -4.576 0.060 0.130 C2 C1 N2 O1 #2 3 3 10 7 3.457 0.034 0.130 C1 C2 C3 N3 #12 3 3 3 53 -0.111 0.000 0.130 C1 C2 N3 C3 #4 3 3 53 3 0.124 0.000 0.130 C3 C2 N3 C1 #1 3 3 53 3 -0.124 0.000 0.130 C2 C3 O2 N1 #6 3 3 7 10 -2.232 0.014 0.130 C2 C3 N1 O2 #5 3 3 10 7 1.848 0.010 0.130 O2 C3 N1 C2 #3 7 3 10 3 -2.431 0.017 0.130 C3 N1 C4 N2 #11 3 10 1 10 -29.174 -0.373 -0.020 C3 N1 N2 C4 #7 3 10 10 1 25.784 -0.291 -0.020 C4 N1 N2 C3 #4 1 10 10 3 -27.106 -0.322 -0.020 C1 N2 N1 C7 #10 3 10 10 1 29.289 -0.376 -0.020 C1 N2 C7 N1 #6 3 10 1 10 -33.390 -0.489 -0.020 N1 N2 C7 C1 #1 10 10 1 3 30.552 -0.409 -0.020 C4 C8 O3 O4 #16 1 3 7 6 -0.713 0.002 0.141 C4 C8 O4 O3 #15 1 3 6 7 0.620 0.001 0.141 O3 C8 O4 C4 #7 7 3 6 1 -0.718 0.002 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.0732 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #3 C3 #4 O2 3 3 3 7 1 -175.477 0.004 0.000 0.600 0.000 C1 C2 #3 C3 #4 N1 3 3 3 10 1 2.241 0.001 0.000 0.600 0.000 C1 N2 #11 N1 #6 C3 3 10 10 3 0 12.646 0.000 0.000 0.000 0.000 C1 N2 #11 N1 #6 C4 3 10 10 1 0 163.361 0.000 0.000 0.000 0.000 C1 N2 #11 C7 #10 C6 3 10 1 1 0 -167.910 0.111 -1.027 0.694 0.948 C1 N2 #11 C7 #10 H6 3 10 1 5 0 -45.863 -1.076 -2.099 1.363 0.021 C1 N2 #11 C7 #10 H7 3 10 1 5 0 70.108 -0.200 -2.099 1.363 0.021 O1 C1 #1 C2 #3 C3 7 3 3 3 1 -170.911 0.015 0.000 0.600 0.000 O1 C1 #1 C2 #3 N3 7 3 3 53 1 8.955 0.015 0.000 0.600 0.000 O1 C1 #1 N2 #11 N1 7 3 10 10 0 165.311 0.386 0.000 6.000 0.000 O1 C1 #1 N2 #11 C7 7 3 10 1 0 21.328 0.419 -0.319 6.294 -0.147 C2 C1 #1 N2 #11 N1 3 3 10 10 2 -10.007 0.181 0.000 6.000 0.000 C2 C1 #1 N2 #11 C7 3 3 10 1 2 -153.990 1.154 0.000 6.000 0.000 C2 C3 #4 N1 #6 C4 3 3 10 1 2 -156.961 0.919 0.000 6.000 0.000 C2 C3 #4 N1 #6 N2 3 3 10 10 2 -8.516 0.132 0.000 6.000 0.000 C3 C2 #3 C1 #1 N2 3 3 3 10 1 4.856 0.004 0.000 0.600 0.000 C3 N1 #6 C4 #7 C5 3 10 1 1 0 -165.430 0.159 -1.027 0.694 0.948 C3 N1 #6 C4 #7 C8 3 10 1 3 0 70.503 -0.070 3.100 -2.529 1.494 C3 N1 #6 C4 #7 H1 3 10 1 5 0 -45.457 -1.090 -2.099 1.363 0.021 C3 N1 #6 N2 #11 C7 3 10 10 1 0 159.749 0.000 0.000 0.000 0.000 O2 C3 #4 C2 #3 N3 7 3 3 53 1 4.657 0.004 0.000 0.600 0.000 O2 C3 #4 N1 #6 C4 7 3 10 1 0 20.554 0.359 -0.319 6.294 -0.147 O2 C3 #4 N1 #6 N2 7 3 10 10 0 168.998 0.219 0.000 6.000 0.000 N1 C3 #4 C2 #3 N3 10 3 3 53 1 -177.625 0.001 0.000 0.600 0.000 N1 C4 #7 C5 #8 C6 10 1 1 1 0 -49.734 0.021 0.000 0.000 0.300 N1 C4 #7 C5 #8 H2 10 1 1 5 0 -172.395 0.017 0.000 0.000 0.427 N1 C4 #7 C5 #8 H3 10 1 1 5 0 70.017 0.029 0.000 0.000 0.427 N1 C4 #7 C8 #14 O3 10 1 3 7 0 14.969 2.349 0.338 2.772 2.145 N1 C4 #7 C8 #14 O4 10 1 3 6 0 -165.787 0.064 0.000 0.400 0.300 N1 N2 #11 C7 #10 C6 10 10 1 1 0 49.750 0.021 0.000 0.000 0.300 N1 N2 #11 C7 #10 H6 10 10 1 5 0 171.797 0.014 0.000 0.000 0.300 N1 N2 #11 C7 #10 H7 10 10 1 5 0 -72.232 0.030 0.000 0.000 0.300 C4 N1 #6 N2 #11 C7 1 10 10 1 0 -49.536 0.000 0.000 0.000 0.000 C4 C5 #8 C6 #9 C7 1 1 1 1 0 53.100 0.529 0.103 0.681 0.332 C4 C5 #8 C6 #9 H4 1 1 1 5 0 174.941 0.001 0.639 -0.630 0.264 C4 C5 #8 C6 #9 H5 1 1 1 5 0 -67.814 -0.089 0.639 -0.630 0.264 C4 C8 #14 O4 #16 C9 1 3 6 1 0 179.901 0.000 -1.244 5.482 0.365 C5 C4 #7 N1 #6 N2 1 1 10 10 0 47.812 0.030 0.000 0.000 0.300 C5 C4 #7 C8 #14 O3 1 1 3 7 0 -108.578 0.703 0.825 0.139 0.325 C5 C4 #7 C8 #14 O4 1 1 3 6 0 70.665 -0.359 -0.117 -0.333 0.202 C5 C6 #9 C7 #10 N2 1 1 1 10 0 -52.051 0.013 0.000 0.000 0.300 C5 C6 #9 C7 #10 H6 1 1 1 5 0 -172.907 0.002 0.639 -0.630 0.264 C5 C6 #9 C7 #10 H7 1 1 1 5 0 68.085 -0.092 0.639 -0.630 0.264 C6 C5 #8 C4 #7 C8 1 1 1 3 0 74.177 -0.084 0.066 -0.156 0.143 C6 C5 #8 C4 #7 H1 1 1 1 5 0 -167.560 0.005 0.639 -0.630 0.264 C7 C6 #9 C5 #8 H2 1 1 1 5 0 176.669 0.000 0.639 -0.630 0.264 C7 C6 #9 C5 #8 H3 1 1 1 5 0 -66.907 -0.080 0.639 -0.630 0.264 N2 C1 #1 C2 #3 N3 10 3 3 53 1 -175.278 0.004 0.000 0.600 0.000 N2 N1 #6 C4 #7 C8 10 10 1 3 0 -76.255 0.051 0.000 0.000 0.300 N2 N1 #6 C4 #7 H1 10 10 1 5 0 167.785 0.030 0.000 0.000 0.300 N2 C7 #10 C6 #9 H4 10 1 1 5 0 -173.936 0.011 0.000 0.000 0.427 N2 C7 #10 C6 #9 H5 10 1 1 5 0 68.732 0.022 0.000 0.000 0.427 C8 C4 #7 C5 #8 H2 3 1 1 5 0 -48.483 -0.180 -0.256 0.058 0.000 C8 C4 #7 C5 #8 H3 3 1 1 5 0 -166.071 0.000 -0.256 0.058 0.000 C8 O4 #16 C9 #17 C10 3 6 1 1 0 63.197 -0.395 -0.547 0.000 0.320 C8 O4 #16 C9 #17 C11 3 6 1 1 0 -179.685 0.000 -0.547 0.000 0.320 C8 O4 #16 C9 #17 C12 3 6 1 1 0 -62.487 -0.398 -0.547 0.000 0.320 O3 C8 #14 C4 #7 H1 7 3 1 5 0 130.994 -0.405 0.659 -1.407 0.308 O3 C8 #14 O4 #16 C9 7 3 6 1 0 -0.861 -0.251 0.682 7.184 -0.935 O4 C8 #14 C4 #7 H1 6 3 1 5 0 -49.762 -0.340 0.000 -0.624 0.330 O4 C9 #17 C10 #18 H8 6 1 1 5 0 170.490 0.042 -0.654 1.072 0.279 O4 C9 #17 C10 #18 H9 6 1 1 5 0 49.586 0.103 -0.654 1.072 0.279 O4 C9 #17 C10 #18 H10 6 1 1 5 0 -69.304 0.512 -0.654 1.072 0.279 O4 C9 #17 C11 #19 H11 6 1 1 5 0 -179.945 0.000 -0.654 1.072 0.279 O4 C9 #17 C11 #19 H12 6 1 1 5 0 58.973 0.292 -0.654 1.072 0.279 O4 C9 #17 C11 #19 H13 6 1 1 5 0 -58.856 0.289 -0.654 1.072 0.279 O4 C9 #17 C12 #20 H14 6 1 1 5 0 -170.622 0.041 -0.654 1.072 0.279 O4 C9 #17 C12 #20 H15 6 1 1 5 0 69.180 0.509 -0.654 1.072 0.279 O4 C9 #17 C12 #20 H16 6 1 1 5 0 -49.732 0.105 -0.654 1.072 0.279 C10 C9 #17 C11 #19 H11 1 1 1 5 0 -61.085 -0.009 0.639 -0.630 0.264 C10 C9 #17 C11 #19 H12 1 1 1 5 0 177.833 0.000 0.639 -0.630 0.264 C10 C9 #17 C11 #19 H13 1 1 1 5 0 60.005 0.007 0.639 -0.630 0.264 C10 C9 #17 C12 #20 H14 1 1 1 5 0 64.167 -0.049 0.639 -0.630 0.264 C10 C9 #17 C12 #20 H15 1 1 1 5 0 -56.031 0.068 0.639 -0.630 0.264 C10 C9 #17 C12 #20 H16 1 1 1 5 0 -174.943 0.001 0.639 -0.630 0.264 C11 C9 #17 C10 #18 H8 1 1 1 5 0 55.819 0.071 0.639 -0.630 0.264 C11 C9 #17 C10 #18 H9 1 1 1 5 0 -65.085 -0.059 0.639 -0.630 0.264 C11 C9 #17 C10 #18 H10 1 1 1 5 0 176.024 0.001 0.639 -0.630 0.264 C11 C9 #17 C12 #20 H14 1 1 1 5 0 -55.876 0.070 0.639 -0.630 0.264 C11 C9 #17 C12 #20 H15 1 1 1 5 0 -176.074 0.001 0.639 -0.630 0.264 C11 C9 #17 C12 #20 H16 1 1 1 5 0 65.014 -0.059 0.639 -0.630 0.264 C12 C9 #17 C10 #18 H8 1 1 1 5 0 -64.236 -0.049 0.639 -0.630 0.264 C12 C9 #17 C10 #18 H9 1 1 1 5 0 174.860 0.001 0.639 -0.630 0.264 C12 C9 #17 C10 #18 H10 1 1 1 5 0 55.969 0.069 0.639 -0.630 0.264 C12 C9 #17 C11 #19 H11 1 1 1 5 0 61.052 -0.008 0.639 -0.630 0.264 C12 C9 #17 C11 #19 H12 1 1 1 5 0 -60.030 0.006 0.639 -0.630 0.264 C12 C9 #17 C11 #19 H13 1 1 1 5 0 -177.858 0.000 0.639 -0.630 0.264 H1 C4 #7 C5 #8 H2 5 1 1 5 0 69.780 -1.009 0.284 -1.386 0.314 H1 C4 #7 C5 #8 H3 5 1 1 5 0 -47.808 -0.493 0.284 -1.386 0.314 H2 C5 #8 C6 #9 H4 5 1 1 5 0 -61.490 -0.860 0.284 -1.386 0.314 H2 C5 #8 C6 #9 H5 5 1 1 5 0 55.755 -0.721 0.284 -1.386 0.314 H3 C5 #8 C6 #9 H4 5 1 1 5 0 54.934 -0.699 0.284 -1.386 0.314 H3 C5 #8 C6 #9 H5 5 1 1 5 0 172.179 -0.011 0.284 -1.386 0.314 H4 C6 #9 C7 #10 H6 5 1 1 5 0 65.208 -0.935 0.284 -1.386 0.314 H4 C6 #9 C7 #10 H7 5 1 1 5 0 -53.801 -0.668 0.284 -1.386 0.314 H5 C6 #9 C7 #10 H6 5 1 1 5 0 -52.124 -0.621 0.284 -1.386 0.314 H5 C6 #9 C7 #10 H7 5 1 1 5 0 -171.132 -0.015 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -1.1647 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -13.077 17.907 55.471 -37.564 -33.905 2.921 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 O1 #2 3.591 -0.058 0.124 -0.182 -24.561 3.776 0.066 O2 #5 C1 #1 3.598 -0.059 0.121 -0.180 -24.517 3.776 0.066 N1 #6 O1 #2 3.498 -0.057 0.151 -0.208 14.410 3.717 0.070 C4 #7 C1 #1 3.644 -0.041 0.193 -0.234 15.338 3.961 0.068 C4 #7 C2 #3 3.601 -0.029 0.223 -0.252 0.330 3.961 0.068 C4 #7 O2 #5 3.035 0.316 0.838 -0.522 -16.614 3.747 0.067 C5 #8 C1 #1 4.231 -0.059 0.029 -0.088 0.000 3.961 0.068 C5 #8 C3 #4 3.766 -0.060 0.128 -0.188 0.000 3.961 0.068 C6 #9 C1 #1 3.768 -0.060 0.127 -0.188 0.000 3.961 0.068 C6 #9 C3 #4 4.225 -0.059 0.029 -0.089 0.000 3.961 0.068 C6 #9 N1 #6 2.862 1.498 2.556 -1.058 0.000 3.914 0.070 C7 #10 O1 #2 3.040 0.306 0.823 -0.517 -13.785 3.747 0.067 C7 #10 C2 #3 3.586 -0.024 0.235 -0.259 0.275 3.961 0.068 C7 #10 C3 #4 3.617 -0.034 0.211 -0.245 12.840 3.961 0.068 C7 #10 C4 #7 2.940 1.119 2.017 -0.898 9.025 3.938 0.068 N2 #11 O2 #5 3.506 -0.059 0.146 -0.205 14.374 3.717 0.070 N2 #11 C5 #8 2.873 1.434 2.467 -1.034 0.000 3.914 0.070 N3 #12 O1 #2 2.895 0.639 1.345 -0.706 -17.188 3.717 0.070 N3 #12 O2 #5 2.902 0.616 1.312 -0.696 -17.148 3.717 0.070 N3 #12 N1 #6 3.471 -0.006 0.297 -0.303 -9.082 3.890 0.072 N3 #12 N2 #11 3.476 -0.008 0.292 -0.300 -9.070 3.890 0.072 N4 #13 C1 #1 3.480 0.011 0.323 -0.312 -16.444 3.938 0.070 N4 #13 O1 #2 3.682 -0.070 0.079 -0.149 18.764 3.717 0.070 N4 #13 C3 #4 3.478 0.012 0.325 -0.313 -16.456 3.938 0.070 N4 #13 O2 #5 3.687 -0.070 0.077 -0.147 18.739 3.717 0.070 C8 #14 C1 #1 4.198 -0.062 0.034 -0.096 32.451 3.984 0.068 C8 #14 C2 #3 4.126 -0.065 0.043 -0.108 0.702 3.984 0.068 C8 #14 C3 #4 3.159 0.469 1.080 -0.611 32.225 3.984 0.068 C8 #14 O2 #5 3.524 -0.049 0.157 -0.206 -34.901 3.776 0.066 C8 #14 C6 #9 3.169 0.402 0.979 -0.577 0.000 3.961 0.068 C8 #14 C7 #10 3.751 -0.059 0.135 -0.193 17.277 3.961 0.068 C8 #14 N2 #11 3.150 0.415 1.009 -0.594 -18.468 3.938 0.070 O3 #15 C1 #1 3.873 -0.064 0.047 -0.111 -30.394 3.776 0.066 O3 #15 C2 #3 3.853 -0.064 0.051 -0.115 -0.650 3.776 0.066 O3 #15 C3 #4 3.244 0.071 0.424 -0.352 -36.198 3.776 0.066 O3 #15 O2 #5 3.706 -0.068 0.035 -0.103 28.724 3.493 0.076 O3 #15 N1 #6 2.801 1.024 1.899 -0.875 17.933 3.717 0.070 O3 #15 C5 #8 3.431 -0.036 0.200 -0.236 0.000 3.747 0.067 O3 #15 C6 #9 3.605 -0.063 0.108 -0.171 0.000 3.747 0.067 O3 #15 C7 #10 3.900 -0.063 0.040 -0.102 -14.382 3.747 0.067 O3 #15 N2 #11 3.094 0.189 0.650 -0.461 21.681 3.717 0.070 O4 #16 C3 #4 4.296 -0.046 0.013 -0.060 -20.697 3.799 0.067 O4 #16 N1 #6 3.633 -0.069 0.104 -0.173 10.471 3.742 0.071 O4 #16 C5 #8 2.994 0.457 1.064 -0.606 0.000 3.771 0.068 O4 #16 C6 #9 3.898 -0.065 0.044 -0.109 0.000 3.771 0.068 C9 #17 C4 #7 3.757 -0.061 0.123 -0.184 6.615 3.938 0.068 C9 #17 C5 #8 4.335 -0.053 0.019 -0.072 0.000 3.938 0.068 C9 #17 O3 #15 2.829 0.946 1.767 -0.821 -13.805 3.747 0.067 C10 #18 C4 #7 4.404 -0.049 0.016 -0.065 0.000 3.938 0.068 C10 #18 C8 #14 3.035 0.787 1.548 -0.761 0.000 3.961 0.068 C10 #18 O3 #15 3.033 0.319 0.844 -0.525 0.000 3.747 0.067 C11 #19 C8 #14 3.675 -0.047 0.174 -0.221 0.000 3.961 0.068 C11 #19 O3 #15 4.297 -0.043 0.011 -0.054 0.000 3.747 0.067 C12 #20 C4 #7 4.402 -0.049 0.016 -0.065 0.000 3.938 0.068 C12 #20 C8 #14 3.031 0.802 1.569 -0.767 0.000 3.961 0.068 C12 #20 O3 #15 3.036 0.314 0.836 -0.522 0.000 3.747 0.067 H1 #21 C3 #4 2.680 0.528 0.921 -0.393 0.000 3.633 0.027 H1 #21 O2 #5 2.798 0.050 0.254 -0.203 0.000 3.280 0.036 H1 #21 C6 #9 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H1 #21 C7 #10 3.876 -0.024 0.011 -0.035 0.000 3.599 0.028 H1 #21 N2 #11 3.357 -0.025 0.063 -0.088 0.000 3.563 0.030 H1 #21 O3 #15 3.163 -0.034 0.057 -0.092 0.000 3.280 0.036 H1 #21 O4 #16 2.514 0.494 0.925 -0.432 0.000 3.325 0.035 H2 #22 N1 #6 3.408 -0.027 0.052 -0.079 0.000 3.563 0.030 H2 #22 C7 #10 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H2 #22 N2 #11 3.870 -0.024 0.010 -0.035 0.000 3.563 0.030 H2 #22 C8 #14 2.710 0.460 0.826 -0.366 0.000 3.633 0.027 H2 #22 O4 #16 2.657 0.213 0.516 -0.302 0.000 3.325 0.035 H2 #22 C9 #17 3.870 -0.024 0.011 -0.035 0.000 3.599 0.028 H2 #22 H1 #21 2.591 0.012 0.117 -0.105 0.000 2.970 0.022 H3 #23 N1 #6 2.779 0.267 0.565 -0.298 0.000 3.563 0.030 H3 #23 C7 #10 2.802 0.259 0.544 -0.285 0.000 3.599 0.028 H3 #23 N2 #11 3.275 -0.017 0.085 -0.103 0.000 3.563 0.030 H3 #23 C8 #14 3.464 -0.025 0.050 -0.075 0.000 3.633 0.027 H3 #23 H1 #21 2.420 0.092 0.255 -0.163 0.000 2.970 0.022 H4 #24 N1 #6 3.855 -0.025 0.011 -0.035 0.000 3.563 0.030 H4 #24 C4 #7 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H4 #24 N2 #11 3.392 -0.027 0.055 -0.082 0.000 3.563 0.030 H4 #24 H2 #22 2.505 0.042 0.172 -0.130 0.000 2.970 0.022 H4 #24 H3 #23 2.448 0.073 0.224 -0.152 0.000 2.970 0.022 H5 #25 N1 #6 3.274 -0.017 0.086 -0.103 0.000 3.563 0.030 H5 #25 C4 #7 2.838 0.212 0.474 -0.262 0.000 3.599 0.028 H5 #25 N2 #11 2.776 0.271 0.571 -0.300 0.000 3.563 0.030 H5 #25 C8 #14 2.895 0.174 0.414 -0.239 0.000 3.633 0.027 H5 #25 O3 #15 3.094 -0.030 0.076 -0.106 0.000 3.280 0.036 H5 #25 O4 #16 3.594 -0.030 0.013 -0.042 0.000 3.325 0.035 H5 #25 H2 #22 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 H5 #25 H3 #23 3.053 -0.021 0.015 -0.036 0.000 2.970 0.022 H6 #26 C1 #1 2.705 0.471 0.841 -0.371 0.000 3.633 0.027 H6 #26 O1 #2 2.835 0.031 0.218 -0.187 0.000 3.280 0.036 H6 #26 N1 #6 3.358 -0.025 0.063 -0.088 0.000 3.563 0.030 H6 #26 C5 #8 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H6 #26 H4 #24 2.539 0.028 0.147 -0.120 0.000 2.970 0.022 H6 #26 H5 #25 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H7 #27 C1 #1 2.847 0.229 0.496 -0.267 0.000 3.633 0.027 H7 #27 O1 #2 3.285 -0.036 0.036 -0.072 0.000 3.280 0.036 H7 #27 C2 #3 3.830 -0.025 0.014 -0.039 0.000 3.633 0.027 H7 #27 C3 #4 3.860 -0.024 0.013 -0.037 0.000 3.633 0.027 H7 #27 N1 #6 2.782 0.263 0.559 -0.296 0.000 3.563 0.030 H7 #27 C4 #7 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028 H7 #27 C5 #8 2.847 0.201 0.457 -0.257 0.000 3.599 0.028 H7 #27 H3 #23 2.686 -0.007 0.076 -0.083 0.000 2.970 0.022 H7 #27 H4 #24 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H7 #27 H5 #25 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H8 #28 O4 #16 3.410 -0.034 0.025 -0.060 0.000 3.325 0.035 H8 #28 C11 #19 2.712 0.410 0.761 -0.351 0.000 3.599 0.028 H8 #28 C12 #20 2.842 0.207 0.466 -0.260 0.000 3.599 0.028 H9 #29 C8 #14 3.247 -0.003 0.111 -0.114 0.000 3.633 0.027 H9 #29 O3 #15 3.453 -0.033 0.019 -0.052 0.000 3.280 0.036 H9 #29 O4 #16 2.658 0.212 0.514 -0.302 0.000 3.325 0.035 H9 #29 C11 #19 2.780 0.290 0.589 -0.299 0.000 3.599 0.028 H9 #29 C12 #20 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H10 #30 C8 #14 2.888 0.182 0.425 -0.243 0.000 3.633 0.027 H10 #30 O3 #15 2.469 0.538 0.993 -0.455 0.000 3.280 0.036 H10 #30 O4 #16 2.824 0.056 0.260 -0.204 0.000 3.325 0.035 H10 #30 C11 #19 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H10 #30 C12 #20 2.787 0.279 0.574 -0.294 0.000 3.599 0.028 H11 #31 O4 #16 3.347 -0.035 0.032 -0.068 0.000 3.325 0.035 H11 #31 C10 #18 2.763 0.317 0.629 -0.311 0.000 3.599 0.028 H11 #31 C12 #20 2.763 0.317 0.629 -0.311 0.000 3.599 0.028 H11 #31 H8 #28 2.527 0.033 0.156 -0.123 0.000 2.970 0.022 H12 #32 C8 #14 3.913 -0.023 0.010 -0.034 0.000 3.633 0.027 H12 #32 O4 #16 2.607 0.291 0.632 -0.342 0.000 3.325 0.035 H12 #32 C10 #18 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H12 #32 C12 #20 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H13 #33 C8 #14 3.915 -0.023 0.010 -0.034 0.000 3.633 0.027 H13 #33 O4 #16 2.606 0.292 0.635 -0.342 0.000 3.325 0.035 H13 #33 C10 #18 2.740 0.358 0.686 -0.329 0.000 3.599 0.028 H13 #33 C12 #20 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H13 #33 H8 #28 3.041 -0.021 0.016 -0.037 0.000 2.970 0.022 H13 #33 H9 #29 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H14 #34 O4 #16 3.411 -0.034 0.025 -0.060 0.000 3.325 0.035 H14 #34 C10 #18 2.842 0.208 0.468 -0.260 0.000 3.599 0.028 H14 #34 C11 #19 2.713 0.409 0.759 -0.350 0.000 3.599 0.028 H14 #34 H8 #28 2.706 -0.010 0.069 -0.079 0.000 2.970 0.022 H14 #34 H11 #31 2.528 0.032 0.156 -0.123 0.000 2.970 0.022 H14 #34 H12 #32 3.043 -0.021 0.016 -0.037 0.000 2.970 0.022 H15 #35 C8 #14 2.883 0.187 0.433 -0.246 0.000 3.633 0.027 H15 #35 O3 #15 2.472 0.530 0.982 -0.452 0.000 3.280 0.036 H15 #35 O4 #16 2.825 0.056 0.259 -0.204 0.000 3.325 0.035 H15 #35 C10 #18 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H15 #35 C11 #19 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H15 #35 H10 #30 2.586 0.013 0.119 -0.106 0.000 2.970 0.022 H16 #36 C8 #14 3.242 -0.002 0.113 -0.115 0.000 3.633 0.027 H16 #36 O3 #15 3.458 -0.033 0.018 -0.051 0.000 3.280 0.036 H16 #36 O4 #16 2.662 0.208 0.507 -0.299 0.000 3.325 0.035 H16 #36 C10 #18 3.493 -0.027 0.041 -0.068 0.000 3.599 0.028 H16 #36 C11 #19 2.780 0.290 0.590 -0.299 0.000 3.599 0.028 H16 #36 H12 #32 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-ACETIMIDOYL DITHIOCARBAMIC ACID 981051413 New Structure Name/Conformational Index: FEPWAY ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S2CM S2 #2 S2CM N1 #3 NCN+ N2 #4 NCN+ C1 #5 CS2M C2 #6 CNN+ C3 #7 CR H1 #8 HNN+ H2 #9 HNN+ H3 #10 HNN+ H4 #11 HC H5 #12 HC H6 #13 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 S2 #2 72 N1 #3 55 N2 #4 55 C1 #5 41 C2 #6 57 C3 #7 1 H1 #8 36 H2 #9 36 H3 #10 36 H4 #11 5 H5 #12 5 H6 #13 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -0.500 S2 #2 -0.500 N1 #3 0.500 N2 #4 0.500 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.750 S2 #2 -0.750 N1 #3 -0.832 N2 #4 -0.754 C1 #5 1.028 C2 #6 0.604 C3 #7 0.105 H1 #8 0.450 H2 #9 0.450 H3 #10 0.450 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -136.46416 Bond Stretching 0.41347 Angle Bending 9.48353 Out-of-Plane Bending 0.00000 Stretch-Bend -0.68183 Bond Torsion Rotatable Bonds 0.96500 Ring Bonds 0.00000 Total Torsion 0.96500 Nonbonded vdW Repulsion 19.85213 vdW Attraction -9.95547 Net vdW 9.89666 Electrostatic -156.54100 RMS gradient = 2.28E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #5 72 41 0 1.687 1.678 0.009 0.026 4.519 S2 #2 C1 #5 72 41 0 1.692 1.678 0.014 0.062 4.519 N1 #3 C1 #5 55 41 0 1.408 1.391 0.017 0.112 5.577 N1 #3 C2 #6 55 57 0 1.318 1.319 -0.001 0.000 7.227 N1 #3 H1 #8 55 36 0 1.015 1.014 0.001 0.000 6.744 N2 #4 C2 #6 55 57 0 1.314 1.319 -0.005 0.014 7.227 N2 #4 H2 #9 55 36 0 1.026 1.014 0.012 0.066 6.744 N2 #4 H3 #10 55 36 0 1.008 1.014 -0.006 0.015 6.744 C2 #6 C3 #7 57 1 0 1.480 1.461 0.019 0.115 4.669 C3 #7 H4 #11 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 H5 #12 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 H6 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.4135 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 C2 41 55 57 0 130.732 126.801 3.931 0.300 0.911 C1 N1 #3 H1 41 55 36 0 114.920 134.689 -19.769 4.729 0.485 C2 N1 #3 H1 57 55 36 0 114.348 119.499 -5.151 0.400 0.663 C2 N2 #4 H2 57 55 36 0 117.388 119.499 -2.111 0.066 0.663 C2 N2 #4 H3 57 55 36 0 123.732 119.499 4.233 0.253 0.663 H2 N2 #4 H3 36 55 36 0 118.881 117.729 1.152 0.010 0.355 S1 C1 #5 S2 72 41 72 0 125.360 130.128 -4.768 0.470 0.912 S1 C1 #5 N1 72 41 55 0 112.446 123.972 -11.526 3.090 0.982 S2 C1 #5 N1 72 41 55 0 122.194 123.972 -1.778 0.069 0.982 N1 C2 #6 N2 55 57 55 0 125.013 126.476 -1.463 0.041 0.855 N1 C2 #6 C3 55 57 1 0 117.301 117.865 -0.564 0.007 1.017 N2 C2 #6 C3 55 57 1 0 117.687 117.865 -0.178 0.001 1.017 C2 C3 #7 H4 57 1 5 0 111.870 110.420 1.450 0.029 0.626 C2 C3 #7 H5 57 1 5 0 110.253 110.420 -0.167 0.000 0.626 C2 C3 #7 H6 57 1 5 0 110.250 110.420 -0.170 0.000 0.626 H4 C3 #7 H5 5 1 5 0 107.924 108.836 -0.912 0.009 0.516 H4 C3 #7 H6 5 1 5 0 107.929 108.836 -0.907 0.009 0.516 H5 C3 #7 H6 5 1 5 0 108.507 108.836 -0.329 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 9.4835 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 C2 41 55 57 0 130.732 3.931 0.017 0.050 0.300 C2 N1 #3 C1 57 55 41 0 130.732 3.931 -0.001 -0.002 0.300 C1 N1 #3 H1 41 55 36 0 114.920 -19.769 0.017 -0.253 0.300 H1 N1 #3 C1 36 55 41 0 114.920 -19.769 0.001 -0.004 0.100 C2 N1 #3 H1 57 55 36 0 114.348 -5.151 -0.001 0.001 0.080 H1 N1 #3 C2 36 55 57 0 114.348 -5.151 0.001 -0.001 0.093 C2 N2 #4 H2 57 55 36 0 117.388 -2.111 -0.005 0.002 0.080 H2 N2 #4 C2 36 55 57 0 117.388 -2.111 0.012 -0.006 0.093 C2 N2 #4 H3 57 55 36 0 123.732 4.233 -0.005 -0.004 0.080 H3 N2 #4 C2 36 55 57 0 123.732 4.233 -0.006 -0.006 0.093 H2 N2 #4 H3 36 55 36 0 118.881 1.152 0.012 0.004 0.106 H3 N2 #4 H2 36 55 36 0 118.881 1.152 -0.006 -0.002 0.106 S1 C1 #5 S2 72 41 72 0 125.360 -4.768 0.009 -0.054 0.500 S2 C1 #5 S1 72 41 72 0 125.360 -4.768 0.014 -0.084 0.500 S1 C1 #5 N1 72 41 55 0 112.446 -11.526 0.009 -0.130 0.500 N1 C1 #5 S1 55 41 72 0 112.446 -11.526 0.017 -0.148 0.300 S2 C1 #5 N1 72 41 55 0 122.194 -1.778 0.014 -0.031 0.500 N1 C1 #5 S2 55 41 72 0 122.194 -1.778 0.017 -0.023 0.300 N1 C2 #6 N2 55 57 55 0 125.013 -1.463 -0.001 0.000 0.125 N2 C2 #6 N1 55 57 55 0 125.013 -1.463 -0.005 0.002 0.125 N1 C2 #6 C3 55 57 1 0 117.301 -0.564 -0.001 0.000 0.300 C3 C2 #6 N1 1 57 55 0 117.301 -0.564 0.019 -0.008 0.300 N2 C2 #6 C3 55 57 1 0 117.687 -0.178 -0.005 0.001 0.300 C3 C2 #6 N2 1 57 55 0 117.687 -0.178 0.019 -0.003 0.300 C2 C3 #7 H4 57 1 5 0 111.870 1.450 0.019 0.021 0.300 H4 C3 #7 C2 5 1 57 0 111.870 1.450 0.002 0.001 0.100 C2 C3 #7 H5 57 1 5 0 110.253 -0.167 0.019 -0.002 0.300 H5 C3 #7 C2 5 1 57 0 110.253 -0.167 0.002 0.000 0.100 C2 C3 #7 H6 57 1 5 0 110.250 -0.170 0.019 -0.002 0.300 H6 C3 #7 C2 5 1 57 0 110.250 -0.170 0.002 0.000 0.100 H4 C3 #7 H5 5 1 5 0 107.924 -0.912 0.002 0.000 0.115 H5 C3 #7 H4 5 1 5 0 107.924 -0.912 0.002 0.000 0.115 H4 C3 #7 H6 5 1 5 0 107.929 -0.907 0.002 0.000 0.115 H6 C3 #7 H4 5 1 5 0 107.929 -0.907 0.002 0.000 0.115 H5 C3 #7 H6 5 1 5 0 108.507 -0.329 0.002 0.000 0.115 H6 C3 #7 H5 5 1 5 0 108.507 -0.329 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6818 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 H1 #8 41 55 57 36 0.000 0.000 0.020 C1 N1 H1 C2 #6 41 55 36 57 0.000 0.000 0.020 C2 N1 H1 C1 #5 57 55 36 41 0.000 0.000 0.020 C2 N2 H2 H3 #10 57 55 36 36 0.000 0.000 0.020 C2 N2 H3 H2 #9 57 55 36 36 0.000 0.000 0.020 H2 N2 H3 C2 #6 36 55 36 57 0.000 0.000 0.020 S1 C1 S2 N1 #3 72 41 72 55 0.000 0.000 0.180 S1 C1 N1 S2 #2 72 41 55 72 0.000 0.000 0.180 S2 C1 N1 S1 #1 72 41 55 72 0.000 0.000 0.180 N1 C2 N2 C3 #7 55 57 55 1 0.000 0.000 0.080 N1 C2 C3 N2 #4 55 57 1 55 0.000 0.000 0.080 N2 C2 C3 N1 #3 55 57 1 55 0.000 0.000 0.080 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 N1 #3 C2 72 41 55 57 0 -179.993 0.000 0.000 4.800 0.000 S1 C1 #5 N1 #3 H1 72 41 55 36 0 -0.002 0.000 0.000 4.800 0.000 S2 C1 #5 N1 #3 C2 72 41 55 57 0 0.005 0.000 0.000 4.800 0.000 S2 C1 #5 N1 #3 H1 72 41 55 36 0 179.997 0.000 0.000 4.800 0.000 N1 C2 #6 N2 #4 H2 55 57 55 36 0 0.006 0.965 0.273 8.025 0.692 N1 C2 #6 N2 #4 H3 55 57 55 36 0 -179.995 0.000 0.273 8.025 0.692 N1 C2 #6 C3 #7 H4 55 57 1 5 0 179.993 0.000 0.000 0.000 0.000 N1 C2 #6 C3 #7 H5 55 57 1 5 0 59.887 0.000 0.000 0.000 0.000 N1 C2 #6 C3 #7 H6 55 57 1 5 0 -59.898 0.000 0.000 0.000 0.000 N2 C2 #6 N1 #3 C1 55 57 55 41 0 -0.010 0.000 0.000 10.000 0.000 N2 C2 #6 N1 #3 H1 55 57 55 36 0 179.998 0.000 0.273 8.025 0.692 N2 C2 #6 C3 #7 H4 55 57 1 5 0 0.001 0.000 0.000 0.000 0.000 N2 C2 #6 C3 #7 H5 55 57 1 5 0 -120.104 0.000 0.000 0.000 0.000 N2 C2 #6 C3 #7 H6 55 57 1 5 0 120.111 0.000 0.000 0.000 0.000 C1 N1 #3 C2 #6 C3 41 55 57 1 0 179.999 0.000 0.000 10.000 0.000 C3 C2 #6 N1 #3 H1 1 57 55 36 0 0.007 0.000 0.000 10.000 0.000 C3 C2 #6 N2 #4 H2 1 57 55 36 0 179.996 0.000 0.000 10.000 0.000 C3 C2 #6 N2 #4 H3 1 57 55 36 0 -0.005 0.000 0.000 10.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.9650 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -145.679 9.897 19.852 -9.955 -156.541 0.965 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 S1 #1 4.624 -0.092 0.044 -0.136 40.197 4.323 0.106 N2 #4 S2 #2 2.968 4.604 7.003 -2.400 62.261 4.323 0.106 C1 #5 N2 #4 2.991 0.633 1.324 -0.691 -63.516 3.846 0.068 C2 #6 S1 #1 3.876 0.013 0.520 -0.507 -28.725 4.379 0.115 C2 #6 S2 #2 3.199 2.484 4.230 -1.746 -34.712 4.379 0.115 C3 #7 S1 #1 4.883 -0.087 0.029 -0.117 -5.301 4.393 0.117 C3 #7 S2 #2 4.674 -0.103 0.052 -0.156 -5.536 4.393 0.117 C3 #7 C1 #5 3.765 -0.060 0.129 -0.189 7.047 3.961 0.068 H1 #8 S1 #1 2.561 0.011 0.142 -0.131 -32.197 2.924 0.028 H1 #8 N2 #4 3.194 -0.036 0.030 -0.065 -26.060 3.146 0.036 H1 #8 C3 #7 2.447 0.543 0.981 -0.437 4.713 3.276 0.033 H2 #9 S2 #2 2.137 0.596 1.015 -0.419 -51.256 2.924 0.028 H2 #9 N1 #3 2.548 0.172 0.456 -0.283 -35.913 3.146 0.036 H2 #9 C1 #5 2.678 0.150 0.403 -0.254 56.312 3.299 0.033 H2 #9 C3 #7 3.324 -0.033 0.027 -0.060 3.488 3.276 0.033 H3 #10 N1 #3 3.255 -0.034 0.023 -0.058 -28.223 3.146 0.036 H3 #10 C3 #7 2.604 0.218 0.511 -0.293 4.433 3.276 0.033 H4 #11 N1 #3 3.316 -0.032 0.047 -0.079 0.000 3.409 0.033 H4 #11 N2 #4 2.502 0.671 1.156 -0.485 0.000 3.409 0.033 H4 #11 H3 #10 2.265 0.098 0.262 -0.164 0.000 2.792 0.021 H5 #12 N1 #3 2.700 0.231 0.529 -0.298 0.000 3.409 0.033 H5 #12 N2 #4 3.115 -0.017 0.101 -0.118 0.000 3.409 0.033 H5 #12 H1 #8 2.502 -0.004 0.083 -0.086 0.000 2.792 0.021 H6 #13 N1 #3 2.700 0.231 0.529 -0.298 0.000 3.409 0.033 H6 #13 N2 #4 3.115 -0.017 0.101 -0.118 0.000 3.409 0.033 H6 #13 H1 #8 2.502 -0.004 0.083 -0.086 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,1,2,2-TETRAFLUORO-1,2-DITHIOCYANATO-ETHANE (AT -130 DEG.C 981051413 New Structure Name/Conformational Index: FEPWOM ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S F1 #2 F F2 #3 F N1 #4 NSP C1 #5 CR C2 #6 CSP C1B #7 CR S1B #8 S F1B #9 F F2B #10 F C2B #11 CSP N1B #12 NSP OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 F1 #2 11 F2 #3 11 N1 #4 42 C1 #5 1 C2 #6 4 C1B #7 1 S1B #8 15 F1B #9 11 F2B #10 11 C2B #11 4 N1B #12 42 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 F1 #2 0.000 F2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C1B #7 0.000 S1B #8 0.000 F1B #9 0.000 F2B #10 0.000 C2B #11 0.000 N1B #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.266 F1 #2 -0.340 F2 #3 -0.340 N1 #4 -0.557 C1 #5 0.910 C2 #6 0.593 C1B #7 0.910 S1B #8 -0.266 F1B #9 -0.340 F2B #10 -0.340 C2B #11 0.593 N1B #12 -0.557 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -15.19945 Bond Stretching 0.66470 Angle Bending 2.20890 Out-of-Plane Bending 0.00000 Stretch-Bend 0.40467 Bond Torsion Rotatable Bonds -1.07012 Ring Bonds 0.00000 Total Torsion -1.07012 Nonbonded vdW Repulsion 14.01997 vdW Attraction -9.58390 Net vdW 4.43608 Electrostatic -21.84368 RMS gradient = 6.12E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #5 15 1 0 1.817 1.805 0.012 0.030 2.893 S1 #1 C2 #6 15 4 0 1.683 1.690 -0.007 0.014 4.330 F1 #2 C1 #5 11 1 0 1.365 1.360 0.005 0.010 6.011 F2 #3 C1 #5 11 1 0 1.364 1.360 0.004 0.005 6.011 N1 #4 C2 #6 42 4 0 1.158 1.160 -0.002 0.003 16.582 C1 #5 C1B #7 1 1 0 1.552 1.508 0.044 0.541 4.258 C1B #7 S1B #8 1 15 0 1.817 1.805 0.012 0.030 2.893 C1B #7 F1B #9 1 11 0 1.365 1.360 0.005 0.010 6.011 C1B #7 F2B #10 1 11 0 1.363 1.360 0.003 0.005 6.011 S1B #8 C2B #11 15 4 0 1.683 1.690 -0.007 0.014 4.330 C2B #11 N1B #12 4 42 0 1.158 1.160 -0.002 0.003 16.582 TOTAL BOND STRAIN ENERGY = 0.6647 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 1 15 4 0 96.917 97.370 -0.453 0.006 1.344 S1 C1 #5 F1 15 1 11 0 107.313 109.517 -2.204 0.136 1.254 S1 C1 #5 F2 15 1 11 0 109.464 109.517 -0.053 0.000 1.254 S1 C1 #5 C1B 15 1 1 0 114.256 107.397 6.859 0.730 0.743 F1 C1 #5 F2 11 1 11 0 105.015 106.081 -1.066 0.041 1.638 F1 C1 #5 C1B 11 1 1 0 109.787 108.313 1.474 0.058 1.225 F2 C1 #5 C1B 11 1 1 0 110.551 108.313 2.238 0.132 1.225 S1 C2 #6 N1 15 4 42 0 179.591 180.000 -0.409 0.002 0.487 C1 C1B #7 S1B 1 1 15 0 114.256 107.397 6.859 0.730 0.743 C1 C1B #7 F1B 1 1 11 0 109.787 108.313 1.474 0.058 1.225 C1 C1B #7 F2B 1 1 11 0 110.550 108.313 2.237 0.132 1.225 S1B C1B #7 F1B 15 1 11 0 107.313 109.517 -2.204 0.136 1.254 S1B C1B #7 F2B 15 1 11 0 109.467 109.517 -0.050 0.000 1.254 F1B C1B #7 F2B 11 1 11 0 105.013 106.081 -1.068 0.041 1.638 C1B S1B #8 C2B 1 15 4 0 96.917 97.370 -0.453 0.006 1.344 S1B C2B #11 N1B 15 4 42 0 179.593 180.000 -0.407 0.002 0.487 TOTAL ANGLE STRAIN ENERGY = 2.2089 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 1 15 4 0 96.917 -0.453 0.012 -0.004 0.300 C2 S1 #1 C1 4 15 1 0 96.917 -0.453 -0.007 0.002 0.300 S1 C1 #5 F1 15 1 11 0 107.313 -2.204 0.012 -0.034 0.500 F1 C1 #5 S1 11 1 15 0 107.313 -2.204 0.005 -0.008 0.300 S1 C1 #5 F2 15 1 11 0 109.464 -0.053 0.012 -0.001 0.500 F2 C1 #5 S1 11 1 15 0 109.464 -0.053 0.004 0.000 0.300 S1 C1 #5 C1B 15 1 1 0 114.256 6.859 0.012 0.045 0.217 C1B C1 #5 S1 1 1 15 0 114.256 6.859 0.044 0.105 0.139 F1 C1 #5 F2 11 1 11 0 105.015 -1.066 0.005 -0.007 0.586 F2 C1 #5 F1 11 1 11 0 105.015 -1.066 0.004 -0.006 0.586 F1 C1 #5 C1B 11 1 1 0 109.787 1.474 0.005 0.011 0.633 C1B C1 #5 F1 1 1 11 0 109.787 1.474 0.044 0.034 0.209 F2 C1 #5 C1B 11 1 1 0 110.551 2.238 0.004 0.013 0.633 C1B C1 #5 F2 1 1 11 0 110.551 2.238 0.044 0.052 0.209 C1 C1B #7 S1B 1 1 15 0 114.256 6.859 0.044 0.105 0.139 S1B C1B #7 C1 15 1 1 0 114.256 6.859 0.012 0.045 0.217 C1 C1B #7 F1B 1 1 11 0 109.787 1.474 0.044 0.034 0.209 F1B C1B #7 C1 11 1 1 0 109.787 1.474 0.005 0.011 0.633 C1 C1B #7 F2B 1 1 11 0 110.550 2.237 0.044 0.052 0.209 F2B C1B #7 C1 11 1 1 0 110.550 2.237 0.003 0.012 0.633 S1B C1B #7 F1B 15 1 11 0 107.313 -2.204 0.012 -0.034 0.500 F1B C1B #7 S1B 11 1 15 0 107.313 -2.204 0.005 -0.008 0.300 S1B C1B #7 F2B 15 1 11 0 109.467 -0.050 0.012 -0.001 0.500 F2B C1B #7 S1B 11 1 15 0 109.467 -0.050 0.003 0.000 0.300 F1B C1B #7 F2B 11 1 11 0 105.013 -1.068 0.005 -0.007 0.586 F2B C1B #7 F1B 11 1 11 0 105.013 -1.068 0.003 -0.005 0.586 C1B S1B #8 C2B 1 15 4 0 96.917 -0.453 0.012 -0.004 0.300 C2B S1B #8 C1B 4 15 1 0 96.917 -0.453 -0.007 0.002 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4047 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 C1B #7 S1B 15 1 1 15 0 180.000 0.000 -0.177 0.000 0.049 S1 C1 #5 C1B #7 F1B 15 1 1 11 0 59.403 0.000 0.000 0.000 0.300 S1 C1 #5 C1B #7 F2B 15 1 1 11 0 -55.993 0.003 0.000 0.000 0.300 F1 C1 #5 S1 #1 C2 11 1 15 4 0 163.062 0.074 0.000 0.000 0.400 F1 C1 #5 C1B #7 S1B 11 1 1 15 0 -59.403 0.000 0.000 0.000 0.300 F1 C1 #5 C1B #7 F1B 11 1 1 11 0 -180.000 0.000 -0.387 -0.543 1.405 F1 C1 #5 C1B #7 F2B 11 1 1 11 0 64.604 -0.699 -0.387 -0.543 1.405 F2 C1 #5 S1 #1 C2 11 1 15 4 0 49.610 0.029 0.000 0.000 0.400 F2 C1 #5 C1B #7 S1B 11 1 1 15 0 55.996 0.003 0.000 0.000 0.300 F2 C1 #5 C1B #7 F1B 11 1 1 11 0 -64.601 -0.699 -0.387 -0.543 1.405 F2 C1 #5 C1B #7 F2B 11 1 1 11 0 -179.997 0.000 -0.387 -0.543 1.405 C1 C1B #7 S1B #8 C2B 1 1 15 4 0 74.974 0.058 0.000 0.000 0.400 C2 S1 #1 C1 #5 C1B 4 15 1 1 0 -74.974 0.058 0.000 0.000 0.400 F1B C1B #7 S1B #8 C2B 11 1 15 4 0 -163.062 0.074 0.000 0.000 0.400 F2B C1B #7 S1B #8 C2B 11 1 15 4 0 -49.611 0.029 0.000 0.000 0.400 TOTAL TORSION STRAIN ENERGY = -1.0701 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -18.478 4.436 14.020 -9.584 -21.844 -1.070 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 F2 #3 3.423 -0.052 0.094 -0.145 18.108 3.568 0.055 C1 #5 N1 #4 3.549 -0.027 0.237 -0.264 -35.080 3.914 0.070 C2 #6 F1 #2 3.813 -0.045 0.039 -0.084 -13.000 3.767 0.046 C2 #6 F2 #3 2.790 0.836 1.473 -0.637 -17.685 3.767 0.046 C1B #7 N1 #4 3.958 -0.069 0.061 -0.130 -42.001 3.914 0.070 C1B #7 C2 #6 3.260 0.360 0.909 -0.549 40.605 4.053 0.067 S1B #8 S1 #1 4.500 -0.259 0.184 -0.442 3.873 4.369 0.268 S1B #8 F1 #2 3.138 0.498 1.191 -0.693 7.065 3.933 0.080 S1B #8 F2 #3 3.118 0.555 1.277 -0.722 7.110 3.933 0.080 S1B #8 C2 #6 4.857 -0.089 0.025 -0.114 -10.677 4.268 0.133 F1B #9 S1 #1 3.138 0.498 1.191 -0.693 7.065 3.933 0.080 F1B #9 F2 #3 2.844 -0.071 0.153 -0.224 9.950 2.992 0.080 F1B #9 N1 #4 3.190 -0.007 0.223 -0.230 19.412 3.568 0.055 F1B #9 C2 #6 2.850 0.634 1.190 -0.556 -23.094 3.767 0.046 F2B #10 S1 #1 3.118 0.555 1.278 -0.722 7.111 3.933 0.080 F2B #10 F1 #2 2.843 -0.071 0.153 -0.224 9.950 2.992 0.080 F2B #10 C2 #6 3.863 -0.044 0.033 -0.077 -17.113 3.767 0.046 C2B #11 S1 #1 4.857 -0.089 0.025 -0.114 -10.677 4.268 0.133 C2B #11 F1 #2 2.850 0.634 1.190 -0.556 -23.094 3.767 0.046 C2B #11 F2 #3 3.863 -0.044 0.033 -0.077 -17.112 3.767 0.046 C2B #11 C1 #5 3.260 0.360 0.909 -0.549 40.605 4.053 0.067 C2B #11 F1B #9 3.813 -0.045 0.039 -0.084 -13.000 3.767 0.046 C2B #11 F2B #10 2.790 0.836 1.473 -0.637 -17.685 3.767 0.046 N1B #12 F1 #2 3.190 -0.007 0.223 -0.230 19.413 3.568 0.055 N1B #12 C1 #5 3.958 -0.069 0.061 -0.130 -42.002 3.914 0.070 N1B #12 C1B #7 3.549 -0.027 0.237 -0.264 -35.081 3.914 0.070 N1B #12 F2B #10 3.423 -0.052 0.094 -0.145 18.108 3.568 0.055 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRIFORMAMIDE 981051413 New Structure Name/Conformational Index: FESCAH ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 C=ON O1 #3 O=CN H1 #4 HC C1A #5 C=ON C1B #6 C=ON O1A #7 O=CN H1A #8 HC O1B #9 O=CN H1B #10 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 3 O1 #3 7 H1 #4 5 C1A #5 3 C1B #6 3 O1A #7 7 H1A #8 5 O1B #9 7 H1B #10 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 H1 #4 0.000 C1A #5 0.000 C1B #6 0.000 O1A #7 0.000 H1A #8 0.000 O1B #9 0.000 H1B #10 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.180 C1 #2 0.570 O1 #3 -0.570 H1 #4 0.060 C1A #5 0.570 C1B #6 0.570 O1A #7 -0.570 H1A #8 0.060 O1B #9 -0.570 H1B #10 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -66.59849 Bond Stretching 0.11912 Angle Bending 0.65754 Out-of-Plane Bending 0.00000 Stretch-Bend -0.09678 Bond Torsion Rotatable Bonds 0.26700 Ring Bonds 0.00000 Total Torsion 0.26700 Nonbonded vdW Repulsion 16.63798 vdW Attraction -7.44592 Net vdW 9.19206 Electrostatic -76.73743 RMS gradient = 4.24E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 3 0 1.374 1.369 0.005 0.012 5.829 N1 #1 C1A #5 10 3 0 1.374 1.369 0.005 0.012 5.829 N1 #1 C1B #6 10 3 0 1.374 1.369 0.005 0.012 5.829 C1 #2 O1 #3 3 7 0 1.227 1.222 0.005 0.026 12.950 C1 #2 H1 #4 3 5 0 1.103 1.101 0.002 0.002 4.650 C1A #5 O1A #7 3 7 0 1.227 1.222 0.005 0.026 12.950 C1A #5 H1A #8 3 5 0 1.103 1.101 0.002 0.002 4.650 C1B #6 O1B #9 3 7 0 1.227 1.222 0.005 0.026 12.950 C1B #6 H1B #10 3 5 0 1.103 1.101 0.002 0.002 4.650 TOTAL BOND STRAIN ENERGY = 0.1191 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C1A 3 10 3 0 119.999 120.274 -0.275 0.001 0.709 C1 N1 #1 C1B 3 10 3 0 120.000 120.274 -0.274 0.001 0.709 C1A N1 #1 C1B 3 10 3 0 120.001 120.274 -0.273 0.001 0.709 N1 C1 #2 O1 10 3 7 0 125.882 127.152 -1.270 0.032 0.907 N1 C1 #2 H1 10 3 5 0 113.560 111.761 1.799 0.061 0.874 O1 C1 #2 H1 7 3 5 0 120.558 123.439 -2.881 0.124 0.670 N1 C1A #5 O1A 10 3 7 0 125.879 127.152 -1.273 0.032 0.907 N1 C1A #5 H1A 10 3 5 0 113.561 111.761 1.800 0.061 0.874 O1A C1A #5 H1A 7 3 5 0 120.560 123.439 -2.879 0.124 0.670 N1 C1B #6 O1B 10 3 7 0 125.882 127.152 -1.270 0.032 0.907 N1 C1B #6 H1B 10 3 5 0 113.561 111.761 1.800 0.061 0.874 O1B C1B #6 H1B 7 3 5 0 120.558 123.439 -2.881 0.124 0.670 TOTAL ANGLE STRAIN ENERGY = 0.6575 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C1A 3 10 3 0 119.999 -0.275 0.005 0.001 -0.219 C1A N1 #1 C1 3 10 3 0 119.999 -0.275 0.005 0.001 -0.219 C1 N1 #1 C1B 3 10 3 0 120.000 -0.274 0.005 0.001 -0.219 C1B N1 #1 C1 3 10 3 0 120.000 -0.274 0.005 0.001 -0.219 C1A N1 #1 C1B 3 10 3 0 120.001 -0.273 0.005 0.001 -0.219 C1B N1 #1 C1A 3 10 3 0 120.001 -0.273 0.005 0.001 -0.219 N1 C1 #2 O1 10 3 7 0 125.882 -1.270 0.005 -0.006 0.353 O1 C1 #2 N1 7 3 10 0 125.882 -1.270 0.005 -0.013 0.771 N1 C1 #2 H1 10 3 5 0 113.560 1.799 0.005 0.015 0.619 H1 C1 #2 N1 5 3 10 0 113.560 1.799 0.002 0.002 0.169 O1 C1 #2 H1 7 3 5 0 120.558 -2.881 0.005 -0.031 0.805 H1 C1 #2 O1 5 3 7 0 120.558 -2.881 0.002 -0.001 0.032 N1 C1A #5 O1A 10 3 7 0 125.879 -1.273 0.005 -0.006 0.353 O1A C1A #5 N1 7 3 10 0 125.879 -1.273 0.005 -0.013 0.771 N1 C1A #5 H1A 10 3 5 0 113.561 1.800 0.005 0.015 0.619 H1A C1A #5 N1 5 3 10 0 113.561 1.800 0.002 0.002 0.169 O1A C1A #5 H1A 7 3 5 0 120.560 -2.879 0.005 -0.031 0.805 H1A C1A #5 O1A 5 3 7 0 120.560 -2.879 0.002 -0.001 0.032 N1 C1B #6 O1B 10 3 7 0 125.882 -1.270 0.005 -0.006 0.353 O1B C1B #6 N1 7 3 10 0 125.882 -1.270 0.005 -0.013 0.771 N1 C1B #6 H1B 10 3 5 0 113.561 1.800 0.005 0.015 0.619 H1B C1B #6 N1 5 3 10 0 113.561 1.800 0.002 0.002 0.169 O1B C1B #6 H1B 7 3 5 0 120.558 -2.881 0.005 -0.031 0.805 H1B C1B #6 O1B 5 3 7 0 120.558 -2.881 0.002 -0.001 0.032 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0968 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C1A C1B #6 3 10 3 3 0.000 0.000 -0.020 C1 N1 C1B C1A #5 3 10 3 3 0.000 0.000 -0.020 C1A N1 C1B C1 #2 3 10 3 3 0.000 0.000 -0.020 N1 C1 O1 H1 #4 10 3 7 5 0.000 0.000 0.102 N1 C1 H1 O1 #3 10 3 5 7 0.000 0.000 0.102 O1 C1 H1 N1 #1 7 3 5 10 0.000 0.000 0.102 N1 C1A O1A H1A #8 10 3 7 5 0.000 0.000 0.102 N1 C1A H1A O1A #7 10 3 5 7 0.000 0.000 0.102 O1A C1A H1A N1 #1 7 3 5 10 0.000 0.000 0.102 N1 C1B O1B H1B #10 10 3 7 5 0.000 0.000 0.102 N1 C1B H1B O1B #9 10 3 5 7 0.000 0.000 0.102 O1B C1B H1B N1 #1 7 3 5 10 0.000 0.000 0.102 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #1 C1A #5 O1A 3 10 3 7 0 180.000 0.000 0.776 -0.585 -0.145 C1 N1 #1 C1A #5 H1A 3 10 3 5 0 0.000 -0.542 -0.751 5.348 0.209 C1 N1 #1 C1B #6 O1B 3 10 3 7 0 0.000 0.631 0.776 -0.585 -0.145 C1 N1 #1 C1B #6 H1B 3 10 3 5 0 180.000 0.000 -0.751 5.348 0.209 O1 C1 #2 N1 #1 C1A 7 3 10 3 0 0.000 0.631 0.776 -0.585 -0.145 O1 C1 #2 N1 #1 C1B 7 3 10 3 0 180.000 0.000 0.776 -0.585 -0.145 H1 C1 #2 N1 #1 C1A 5 3 10 3 0 180.000 0.000 -0.751 5.348 0.209 H1 C1 #2 N1 #1 C1B 5 3 10 3 0 0.000 -0.542 -0.751 5.348 0.209 C1A N1 #1 C1B #6 O1B 3 10 3 7 0 180.000 0.000 0.776 -0.585 -0.145 C1A N1 #1 C1B #6 H1B 3 10 3 5 0 0.000 -0.542 -0.751 5.348 0.209 C1B N1 #1 C1A #5 O1A 3 10 3 7 0 0.000 0.631 0.776 -0.585 -0.145 C1B N1 #1 C1A #5 H1A 3 10 3 5 0 180.000 0.000 -0.751 5.348 0.209 TOTAL TORSION STRAIN ENERGY = 0.2670 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -67.278 9.192 16.638 -7.446 -76.737 0.267 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1A #5 O1 #3 2.788 1.251 2.186 -0.935 -28.515 3.776 0.066 C1A #5 H1 #4 3.333 -0.015 0.081 -0.096 2.518 3.633 0.027 C1B #6 O1 #3 3.536 -0.051 0.150 -0.201 -22.563 3.776 0.066 C1B #6 H1 #4 2.509 1.122 1.720 -0.599 3.329 3.633 0.027 O1A #7 C1 #2 3.536 -0.051 0.150 -0.201 -22.562 3.776 0.066 O1A #7 O1 #3 4.015 -0.049 0.012 -0.061 26.543 3.493 0.076 O1A #7 C1B #6 2.788 1.251 2.186 -0.935 -28.514 3.776 0.066 H1A #8 C1 #2 2.509 1.122 1.720 -0.599 3.329 3.633 0.027 H1A #8 O1 #3 2.386 0.827 1.394 -0.567 -4.663 3.280 0.036 H1A #8 C1B #6 3.333 -0.015 0.081 -0.096 2.518 3.633 0.027 O1B #9 C1 #2 2.788 1.251 2.186 -0.935 -28.514 3.776 0.066 O1B #9 O1 #3 4.015 -0.049 0.012 -0.061 26.544 3.493 0.076 O1B #9 H1 #4 2.386 0.827 1.394 -0.567 -4.662 3.280 0.036 O1B #9 C1A #5 3.536 -0.051 0.150 -0.201 -22.562 3.776 0.066 O1B #9 O1A #7 4.015 -0.049 0.012 -0.061 26.543 3.493 0.076 H1B #10 C1 #2 3.333 -0.015 0.081 -0.096 2.518 3.633 0.027 H1B #10 C1A #5 2.509 1.121 1.720 -0.599 3.329 3.633 0.027 H1B #10 O1A #7 2.386 0.827 1.394 -0.567 -4.663 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: O-(2,2,2-TRICHLORO-1-HYDROXYETHYL)-BENZAMIDOXIME (AT 173 DE 981051413 New Structure Name/Conformational Index: FESMIZ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL C1 #4 CR C2 #5 CR C3 #6 C=N C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB N1 #13 N=C N2 #14 NC=N O1 #15 OR O2 #16 OR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HNCN H8 #24 HNCN H9 #25 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 C1 #4 1 C2 #5 1 C3 #6 3 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 N1 #13 9 N2 #14 40 O1 #15 6 O2 #16 6 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 28 H8 #24 28 H9 #25 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 N1 #13 0.000 N2 #14 0.000 O1 #15 0.000 O2 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 C1 #4 0.870 C2 #5 0.560 C3 #6 0.414 C4 #7 0.086 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 N1 #13 -0.513 N2 #14 -0.850 O1 #15 -0.680 O2 #16 -0.217 H1 #17 0.000 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.150 H7 #23 0.400 H8 #24 0.400 H9 #25 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 70.03627 Bond Stretching 3.35204 Angle Bending 5.10435 Out-of-Plane Bending -0.92608 Stretch-Bend 0.06232 Bond Torsion Rotatable Bonds 6.04043 Ring Bonds 0.02858 Total Torsion 6.06901 Nonbonded vdW Repulsion 50.56592 vdW Attraction -25.60786 Net vdW 24.95806 Electrostatic 31.41656 RMS gradient = 2.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #4 12 1 0 1.806 1.773 0.033 0.212 2.974 CL2 #2 C1 #4 12 1 0 1.800 1.773 0.027 0.147 2.974 CL3 #3 C1 #4 12 1 0 1.798 1.773 0.025 0.126 2.974 C1 #4 C2 #5 1 1 0 1.554 1.508 0.046 0.582 4.258 C2 #5 O1 #15 1 6 0 1.432 1.418 0.014 0.074 5.047 C2 #5 O2 #16 1 6 0 1.438 1.418 0.020 0.144 5.047 C2 #5 H1 #17 1 5 0 1.098 1.093 0.005 0.008 4.766 C3 #6 C4 #7 3 37 1 1.497 1.457 0.040 0.486 4.488 C3 #6 N1 #13 3 9 0 1.304 1.290 0.014 0.133 10.077 C3 #6 N2 #14 3 40 0 1.376 1.370 0.006 0.014 6.110 C4 #7 C5 #8 37 37 0 1.401 1.374 0.027 0.268 5.573 C4 #7 C9 #12 37 37 0 1.401 1.374 0.027 0.272 5.573 C5 #8 C6 #9 37 37 0 1.396 1.374 0.022 0.192 5.573 C5 #8 H2 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #9 C7 #10 37 37 0 1.394 1.374 0.020 0.161 5.573 C6 #9 H3 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #10 C8 #11 37 37 0 1.395 1.374 0.021 0.163 5.573 C7 #10 H4 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #11 C9 #12 37 37 0 1.397 1.374 0.023 0.200 5.573 C8 #11 H5 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #12 H6 #22 37 5 0 1.087 1.084 0.003 0.002 5.306 N1 #13 O2 #16 9 6 0 1.414 1.395 0.019 0.110 4.491 N2 #14 H7 #23 40 28 0 1.016 1.018 -0.002 0.003 6.576 N2 #14 H8 #24 40 28 0 1.014 1.018 -0.004 0.008 6.576 O1 #15 H9 #25 6 21 0 0.979 0.972 0.007 0.030 7.794 TOTAL BOND STRAIN ENERGY = 3.3520 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 C1 #4 CL2 12 1 12 0 107.368 110.422 -3.054 0.229 1.096 CL1 C1 #4 CL3 12 1 12 0 107.799 110.422 -2.623 0.168 1.096 CL1 C1 #4 C2 12 1 1 0 110.297 108.679 1.618 0.060 1.056 CL2 C1 #4 CL3 12 1 12 0 108.442 110.422 -1.980 0.095 1.096 CL2 C1 #4 C2 12 1 1 0 110.827 108.679 2.148 0.105 1.056 CL3 C1 #4 C2 12 1 1 0 111.945 108.679 3.266 0.241 1.056 C1 C2 #5 O1 1 1 6 0 113.172 108.133 5.039 0.533 0.992 C1 C2 #5 O2 1 1 6 0 110.501 108.133 2.368 0.120 0.992 C1 C2 #5 H1 1 1 5 0 109.375 110.549 -1.174 0.019 0.636 O1 C2 #5 O2 6 1 6 0 108.304 111.368 -3.064 0.243 1.156 O1 C2 #5 H1 6 1 5 0 107.347 108.577 -1.230 0.026 0.781 O2 C2 #5 H1 6 1 5 0 107.966 108.577 -0.611 0.006 0.781 C4 C3 #6 N1 37 3 9 1 118.323 119.569 -1.246 0.034 0.997 C4 C3 #6 N2 37 3 40 1 119.002 118.790 0.212 0.001 0.987 N1 C3 #6 N2 9 3 40 0 122.674 128.078 -5.404 0.561 0.844 C3 C4 #7 C5 3 37 37 1 119.965 114.475 5.490 0.507 0.798 C3 C4 #7 C9 3 37 37 1 120.465 114.475 5.990 0.601 0.798 C5 C4 #7 C9 37 37 37 0 119.569 119.977 -0.408 0.002 0.669 C4 C5 #8 C6 37 37 37 0 120.155 119.977 0.178 0.000 0.669 C4 C5 #8 H2 37 37 5 0 120.552 120.571 -0.019 0.000 0.563 C6 C5 #8 H2 37 37 5 0 119.292 120.571 -1.279 0.020 0.563 C5 C6 #9 C7 37 37 37 0 120.039 119.977 0.062 0.000 0.669 C5 C6 #9 H3 37 37 5 0 119.939 120.571 -0.632 0.005 0.563 C7 C6 #9 H3 37 37 5 0 120.022 120.571 -0.549 0.004 0.563 C6 C7 #10 C8 37 37 37 0 120.070 119.977 0.093 0.000 0.669 C6 C7 #10 H4 37 37 5 0 119.946 120.571 -0.625 0.005 0.563 C8 C7 #10 H4 37 37 5 0 119.982 120.571 -0.589 0.004 0.563 C7 C8 #11 C9 37 37 37 0 120.076 119.977 0.099 0.000 0.669 C7 C8 #11 H5 37 37 5 0 119.937 120.571 -0.634 0.005 0.563 C9 C8 #11 H5 37 37 5 0 119.985 120.571 -0.586 0.004 0.563 C4 C9 #12 C8 37 37 37 0 120.089 119.977 0.112 0.000 0.669 C4 C9 #12 H6 37 37 5 0 120.865 120.571 0.294 0.001 0.563 C8 C9 #12 H6 37 37 5 0 119.028 120.571 -1.543 0.030 0.563 C3 N1 #13 O2 3 9 6 0 110.921 106.872 4.049 0.551 1.579 C3 N2 #14 H7 3 40 28 0 111.493 114.808 -3.315 0.173 0.700 C3 N2 #14 H8 3 40 28 0 115.497 114.808 0.689 0.007 0.700 H7 N2 #14 H8 28 40 28 0 112.007 109.160 2.847 0.098 0.560 C2 O1 #15 H9 1 6 21 0 101.202 106.503 -5.301 0.507 0.793 C2 O2 #16 N1 1 6 9 0 108.463 106.496 1.967 0.136 1.628 TOTAL ANGLE STRAIN ENERGY = 5.1044 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 C1 #4 CL2 12 1 12 0 107.368 -3.054 0.033 -0.127 0.508 CL2 C1 #4 CL1 12 1 12 0 107.368 -3.054 0.027 -0.105 0.508 CL1 C1 #4 CL3 12 1 12 0 107.799 -2.623 0.033 -0.109 0.508 CL3 C1 #4 CL1 12 1 12 0 107.799 -2.623 0.025 -0.083 0.508 CL1 C1 #4 C2 12 1 1 0 110.297 1.618 0.033 0.051 0.386 C2 C1 #4 CL1 1 1 12 0 110.297 1.618 0.046 0.033 0.176 CL2 C1 #4 CL3 12 1 12 0 108.442 -1.980 0.027 -0.068 0.508 CL3 C1 #4 CL2 12 1 12 0 108.442 -1.980 0.025 -0.063 0.508 CL2 C1 #4 C2 12 1 1 0 110.827 2.148 0.027 0.056 0.386 C2 C1 #4 CL2 1 1 12 0 110.827 2.148 0.046 0.043 0.176 CL3 C1 #4 C2 12 1 1 0 111.945 3.266 0.025 0.079 0.386 C2 C1 #4 CL3 1 1 12 0 111.945 3.266 0.046 0.066 0.176 C1 C2 #5 O1 1 1 6 0 113.172 5.039 0.046 0.100 0.173 O1 C2 #5 C1 6 1 1 0 113.172 5.039 0.014 0.076 0.417 C1 C2 #5 O2 1 1 6 0 110.501 2.368 0.046 0.047 0.173 O2 C2 #5 C1 6 1 1 0 110.501 2.368 0.020 0.050 0.417 C1 C2 #5 H1 1 1 5 0 109.375 -1.174 0.046 -0.031 0.227 H1 C2 #5 C1 5 1 1 0 109.375 -1.174 0.005 -0.001 0.070 O1 C2 #5 O2 6 1 6 0 108.304 -3.064 0.014 -0.036 0.320 O2 C2 #5 O1 6 1 6 0 108.304 -3.064 0.020 -0.050 0.320 O1 C2 #5 H1 6 1 5 0 107.347 -1.230 0.014 -0.019 0.436 H1 C2 #5 O1 5 1 6 0 107.347 -1.230 0.005 0.000 0.013 O2 C2 #5 H1 6 1 5 0 107.966 -0.611 0.020 -0.014 0.436 H1 C2 #5 O2 5 1 6 0 107.966 -0.611 0.005 0.000 0.013 C4 C3 #6 N1 37 3 9 2 118.323 -1.246 0.040 -0.038 0.300 N1 C3 #6 C4 9 3 37 2 118.323 -1.246 0.014 -0.013 0.300 C4 C3 #6 N2 37 3 40 1 119.002 0.212 0.040 0.006 0.300 N2 C3 #6 C4 40 3 37 1 119.002 0.212 0.006 0.001 0.300 N1 C3 #6 N2 9 3 40 0 122.674 -5.404 0.014 -0.127 0.680 N2 C3 #6 N1 40 3 9 0 122.674 -5.404 0.006 -0.020 0.260 C3 C4 #7 C5 3 37 37 1 119.965 5.490 0.040 0.100 0.179 C5 C4 #7 C3 37 37 3 1 119.965 5.490 0.027 0.079 0.217 C3 C4 #7 C9 3 37 37 1 120.465 5.990 0.040 0.109 0.179 C9 C4 #7 C3 37 37 3 1 120.465 5.990 0.027 0.087 0.217 C5 C4 #7 C9 37 37 37 0 119.569 -0.408 0.027 0.011 -0.411 C9 C4 #7 C5 37 37 37 0 119.569 -0.408 0.027 0.011 -0.411 C4 C5 #8 C6 37 37 37 0 120.155 0.178 0.027 -0.005 -0.411 C6 C5 #8 C4 37 37 37 0 120.155 0.178 0.022 -0.004 -0.411 C4 C5 #8 H2 37 37 5 0 120.552 -0.019 0.027 0.000 0.250 H2 C5 #8 C4 5 37 37 0 120.552 -0.019 0.003 0.000 0.279 C6 C5 #8 H2 37 37 5 0 119.292 -1.279 0.022 -0.018 0.250 H2 C5 #8 C6 5 37 37 0 119.292 -1.279 0.003 -0.003 0.279 C5 C6 #9 C7 37 37 37 0 120.039 0.062 0.022 -0.001 -0.411 C7 C6 #9 C5 37 37 37 0 120.039 0.062 0.020 -0.001 -0.411 C5 C6 #9 H3 37 37 5 0 119.939 -0.632 0.022 -0.009 0.250 H3 C6 #9 C5 5 37 37 0 119.939 -0.632 0.003 -0.001 0.279 C7 C6 #9 H3 37 37 5 0 120.022 -0.549 0.020 -0.007 0.250 H3 C6 #9 C7 5 37 37 0 120.022 -0.549 0.003 -0.001 0.279 C6 C7 #10 C8 37 37 37 0 120.070 0.093 0.020 -0.002 -0.411 C8 C7 #10 C6 37 37 37 0 120.070 0.093 0.021 -0.002 -0.411 C6 C7 #10 H4 37 37 5 0 119.946 -0.625 0.020 -0.008 0.250 H4 C7 #10 C6 5 37 37 0 119.946 -0.625 0.003 -0.001 0.279 C8 C7 #10 H4 37 37 5 0 119.982 -0.589 0.021 -0.008 0.250 H4 C7 #10 C8 5 37 37 0 119.982 -0.589 0.003 -0.001 0.279 C7 C8 #11 C9 37 37 37 0 120.076 0.099 0.021 -0.002 -0.411 C9 C8 #11 C7 37 37 37 0 120.076 0.099 0.023 -0.002 -0.411 C7 C8 #11 H5 37 37 5 0 119.937 -0.634 0.021 -0.008 0.250 H5 C8 #11 C7 5 37 37 0 119.937 -0.634 0.003 -0.001 0.279 C9 C8 #11 H5 37 37 5 0 119.985 -0.586 0.023 -0.008 0.250 H5 C8 #11 C9 5 37 37 0 119.985 -0.586 0.003 -0.001 0.279 C4 C9 #12 C8 37 37 37 0 120.089 0.112 0.027 -0.003 -0.411 C8 C9 #12 C4 37 37 37 0 120.089 0.112 0.023 -0.003 -0.411 C4 C9 #12 H6 37 37 5 0 120.865 0.294 0.027 0.005 0.250 H6 C9 #12 C4 5 37 37 0 120.865 0.294 0.003 0.001 0.279 C8 C9 #12 H6 37 37 5 0 119.028 -1.543 0.023 -0.022 0.250 H6 C9 #12 C8 5 37 37 0 119.028 -1.543 0.003 -0.003 0.279 C3 N1 #13 O2 3 9 6 0 110.921 4.049 0.014 0.042 0.300 O2 N1 #13 C3 6 9 3 0 110.921 4.049 0.019 0.057 0.300 C3 N2 #14 H7 3 40 28 0 111.493 -3.315 0.006 -0.011 0.228 H7 N2 #14 C3 28 40 3 0 111.493 -3.315 -0.002 0.002 0.104 C3 N2 #14 H8 3 40 28 0 115.497 0.689 0.006 0.002 0.228 H8 N2 #14 C3 28 40 3 0 115.497 0.689 -0.004 -0.001 0.104 H7 N2 #14 H8 28 40 28 0 112.007 2.847 -0.002 -0.002 0.094 H8 N2 #14 H7 28 40 28 0 112.007 2.847 -0.004 -0.003 0.094 C2 O1 #15 H9 1 6 21 0 101.202 -5.301 0.014 -0.049 0.256 H9 O1 #15 C2 21 6 1 0 101.202 -5.301 0.007 -0.014 0.143 C2 O2 #16 N1 1 6 9 0 108.463 1.967 0.020 0.030 0.300 N1 O2 #16 C2 9 6 1 0 108.463 1.967 0.019 0.028 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0623 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 C3 N1 N2 #14 37 3 9 40 0.309 0.000 0.130 C4 C3 N2 N1 #13 37 3 40 9 -0.311 0.000 0.130 N1 C3 N2 C4 #7 9 3 40 37 0.323 0.000 0.130 C3 C4 C5 C9 #12 3 37 37 37 0.229 0.000 0.027 C3 C4 C9 C5 #8 3 37 37 37 -0.230 0.000 0.027 C5 C4 C9 C3 #6 37 37 37 3 0.228 0.000 0.027 C4 C5 C6 H2 #18 37 37 37 5 0.323 0.000 0.015 C4 C5 H2 C6 #9 37 37 5 37 -0.324 0.000 0.015 C6 C5 H2 C4 #7 37 37 5 37 0.320 0.000 0.015 C5 C6 C7 H3 #19 37 37 37 5 -0.107 0.000 0.015 C5 C6 H3 C7 #10 37 37 5 37 0.106 0.000 0.015 C7 C6 H3 C5 #8 37 37 5 37 -0.107 0.000 0.015 C6 C7 C8 H4 #20 37 37 37 5 -0.362 0.000 0.015 C6 C7 H4 C8 #11 37 37 5 37 0.361 0.000 0.015 C8 C7 H4 C6 #9 37 37 5 37 -0.361 0.000 0.015 C7 C8 C9 H5 #21 37 37 37 5 -0.459 0.000 0.015 C7 C8 H5 C9 #12 37 37 5 37 0.458 0.000 0.015 C9 C8 H5 C7 #10 37 37 5 37 -0.458 0.000 0.015 C4 C9 C8 H6 #22 37 37 37 5 1.326 0.001 0.015 C4 C9 H6 C8 #11 37 37 5 37 -1.337 0.001 0.015 C8 C9 H6 C4 #7 37 37 5 37 1.312 0.001 0.015 C3 N2 H7 H8 #24 3 40 28 28 44.269 -0.301 -0.007 C3 N2 H8 H7 #23 3 40 28 28 -46.020 -0.325 -0.007 H7 N2 H8 C3 #6 28 40 28 3 44.470 -0.303 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9261 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #4 C2 #5 O1 12 1 1 6 0 -179.019 0.000 0.000 0.000 0.300 CL1 C1 #4 C2 #5 O2 12 1 1 6 0 59.328 0.000 0.000 0.000 0.300 CL1 C1 #4 C2 #5 H1 12 1 1 5 0 -59.394 0.066 0.678 -0.602 0.398 CL2 C1 #4 C2 #5 O1 12 1 1 6 0 -60.254 0.000 0.000 0.000 0.300 CL2 C1 #4 C2 #5 O2 12 1 1 6 0 178.093 0.001 0.000 0.000 0.300 CL2 C1 #4 C2 #5 H1 12 1 1 5 0 59.370 0.066 0.678 -0.602 0.398 CL3 C1 #4 C2 #5 O1 12 1 1 6 0 60.955 0.000 0.000 0.000 0.300 CL3 C1 #4 C2 #5 O2 12 1 1 6 0 -60.697 0.000 0.000 0.000 0.300 CL3 C1 #4 C2 #5 H1 12 1 1 5 0 -179.420 0.000 0.678 -0.602 0.398 C1 C2 #5 O1 #15 H9 1 1 6 21 0 -161.678 0.077 0.000 0.270 0.237 C1 C2 #5 O2 #16 N1 1 1 6 9 0 178.812 0.000 0.000 0.000 0.200 C2 O2 #16 N1 #13 C3 1 6 9 3 0 -173.337 0.048 0.000 3.600 0.000 C3 C4 #7 C5 #8 C6 3 37 37 37 0 179.683 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H2 3 37 37 5 0 0.058 0.000 0.000 7.000 0.000 C3 C4 #7 C9 #12 C8 3 37 37 37 0 -179.753 0.000 0.000 7.000 0.000 C3 C4 #7 C9 #12 H6 3 37 37 5 0 1.793 0.007 0.000 7.000 0.000 C4 C3 #6 N1 #13 O2 37 3 9 6 0 -179.060 0.004 0.000 16.000 0.000 C4 C3 #6 N2 #14 H7 37 3 40 28 2 167.390 0.172 0.000 3.600 0.000 C4 C3 #6 N2 #14 H8 37 3 40 28 2 38.046 1.367 0.000 3.600 0.000 C4 C5 #8 C6 #9 C7 37 37 37 37 0 0.234 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 H3 37 37 37 5 0 -179.889 0.000 0.000 7.000 0.000 C4 C9 #12 C8 #11 C7 37 37 37 37 0 -0.099 0.000 0.000 7.000 0.000 C4 C9 #12 C8 #11 H5 37 37 37 5 0 -179.569 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 N1 37 37 3 9 1 20.943 0.319 0.000 2.500 0.000 C5 C4 #7 C3 #6 N2 37 37 3 40 1 -158.703 0.330 0.000 2.500 0.000 C5 C4 #7 C9 #12 C8 37 37 37 37 0 0.512 0.001 0.000 7.000 0.000 C5 C4 #7 C9 #12 H6 37 37 37 5 0 -177.943 0.009 0.000 7.000 0.000 C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.182 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 H4 37 37 37 5 0 179.765 0.000 0.000 7.000 0.000 C6 C5 #8 C4 #7 C9 37 37 37 37 0 -0.580 0.001 0.000 7.000 0.000 C6 C7 #10 C8 #11 C9 37 37 37 37 0 -0.250 0.000 0.000 7.000 0.000 C6 C7 #10 C8 #11 H5 37 37 37 5 0 179.220 0.001 0.000 7.000 0.000 C7 C6 #9 C5 #8 H2 37 37 37 5 0 179.864 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 H6 37 37 37 5 0 178.384 0.006 0.000 7.000 0.000 C8 C7 #10 C6 #9 H3 37 37 37 5 0 -179.695 0.000 0.000 7.000 0.000 C9 C4 #7 C3 #6 N1 37 37 3 9 1 -158.792 0.327 0.000 2.500 0.000 C9 C4 #7 C3 #6 N2 37 37 3 40 1 21.562 0.338 0.000 2.500 0.000 C9 C4 #7 C5 #8 H2 37 37 37 5 0 179.795 0.000 0.000 7.000 0.000 C9 C8 #11 C7 #10 H4 37 37 37 5 0 -179.833 0.000 0.000 7.000 0.000 N1 C3 #6 N2 #14 H7 9 3 40 28 0 -12.241 1.300 1.496 4.369 -0.417 N1 C3 #6 N2 #14 H8 9 3 40 28 0 -141.585 1.551 1.496 4.369 -0.417 N1 O2 #16 C2 #5 O1 9 6 1 6 0 54.327 0.004 0.000 0.000 0.200 N1 O2 #16 C2 #5 H1 9 6 1 5 0 -61.612 0.000 0.000 0.000 0.200 N2 C3 #6 N1 #13 O2 40 3 9 6 0 0.573 0.002 0.000 16.000 0.000 O2 C2 #5 O1 #15 H9 6 1 6 21 0 -38.799 -0.100 1.488 -3.401 -0.320 H1 C2 #5 O1 #15 H9 5 1 6 21 0 77.541 0.167 0.596 -0.276 0.346 H2 C5 #8 C6 #9 H3 5 37 37 5 0 -0.259 0.000 0.000 7.000 0.000 H3 C6 #9 C7 #10 H4 5 37 37 5 0 -0.112 0.000 0.000 7.000 0.000 H4 C7 #10 C8 #11 H5 5 37 37 5 0 -0.362 0.000 0.000 7.000 0.000 H5 C8 #11 C9 #12 H6 5 37 37 5 0 -1.086 0.003 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.0690 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 62.415 24.958 50.566 -25.608 31.417 6.040 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #6 C2 #5 3.478 0.023 0.339 -0.316 16.359 3.961 0.068 C6 #9 C3 #6 3.794 -0.046 0.175 -0.220 -4.021 4.095 0.067 C7 #10 C3 #6 4.295 -0.062 0.036 -0.098 -4.743 4.095 0.067 C7 #10 C4 #7 2.798 3.916 5.755 -1.839 -1.131 4.193 0.068 C8 #11 C3 #6 3.798 -0.046 0.172 -0.219 -4.017 4.095 0.067 C8 #11 C5 #8 2.792 3.995 5.858 -1.863 1.972 4.193 0.068 C9 #12 C6 #9 2.793 3.981 5.839 -1.858 1.971 4.193 0.068 N1 #13 CL1 #1 4.378 -0.104 0.036 -0.140 11.156 3.952 0.137 N1 #13 CL3 #3 4.407 -0.101 0.033 -0.134 11.084 3.952 0.137 N1 #13 C1 #4 3.705 -0.064 0.119 -0.183 -29.606 3.867 0.069 N1 #13 C5 #8 2.849 2.023 3.242 -1.219 6.611 4.015 0.066 N1 #13 C6 #9 4.235 -0.060 0.033 -0.094 5.963 4.015 0.066 N1 #13 C9 #12 3.653 -0.029 0.216 -0.246 5.175 4.015 0.066 N2 #14 C2 #5 3.984 -0.069 0.056 -0.124 -39.186 3.914 0.070 N2 #14 C5 #8 3.721 -0.038 0.200 -0.238 8.422 4.055 0.068 N2 #14 C8 #11 4.294 -0.061 0.032 -0.093 9.746 4.055 0.068 N2 #14 C9 #12 2.910 1.820 2.980 -1.160 10.729 4.055 0.068 O1 #15 CL1 #1 4.073 -0.120 0.067 -0.187 11.912 3.866 0.132 O1 #15 CL2 #2 3.157 0.537 1.519 -0.982 15.313 3.866 0.132 O1 #15 CL3 #3 3.188 0.441 1.364 -0.923 15.169 3.866 0.132 O1 #15 C3 #6 3.805 -0.067 0.066 -0.133 -24.239 3.799 0.067 O1 #15 N1 #13 2.641 1.954 3.197 -1.243 32.280 3.682 0.073 O2 #16 CL1 #1 3.091 0.790 1.915 -1.125 4.989 3.866 0.132 O2 #16 CL2 #2 4.056 -0.122 0.071 -0.193 3.817 3.866 0.132 O2 #16 CL3 #3 3.138 0.605 1.627 -1.022 4.917 3.866 0.132 O2 #16 C4 #7 3.648 -0.043 0.163 -0.206 -1.260 3.936 0.063 O2 #16 C5 #8 4.241 -0.053 0.024 -0.077 2.519 3.936 0.063 O2 #16 N2 #14 2.556 3.249 4.910 -1.662 17.625 3.742 0.071 H1 #17 CL1 #1 2.937 0.377 0.858 -0.481 0.000 3.713 0.053 H1 #17 CL2 #2 2.944 0.362 0.835 -0.473 0.000 3.713 0.053 H1 #17 CL3 #3 3.744 -0.052 0.047 -0.100 0.000 3.713 0.053 H1 #17 C3 #6 3.785 -0.026 0.016 -0.042 0.000 3.633 0.027 H1 #17 N1 #13 2.551 0.669 1.142 -0.473 0.000 3.489 0.031 H2 #18 C3 #6 2.725 0.427 0.780 -0.353 5.571 3.633 0.027 H2 #18 C7 #10 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025 H2 #18 C8 #11 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H2 #18 C9 #12 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H2 #18 N1 #13 2.560 0.641 1.103 -0.462 -9.791 3.489 0.031 H3 #19 C4 #7 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025 H3 #19 C8 #11 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025 H3 #19 C9 #12 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H3 #19 H2 #18 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H4 #20 C4 #7 3.885 -0.024 0.018 -0.042 1.091 3.793 0.025 H4 #20 C5 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #20 C9 #12 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #20 H3 #19 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H5 #21 C4 #7 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025 H5 #21 C5 #8 3.879 -0.024 0.018 -0.042 -1.901 3.793 0.025 H5 #21 C6 #9 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H5 #21 H4 #20 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H6 #22 C3 #6 2.741 0.395 0.736 -0.340 5.539 3.633 0.027 H6 #22 C5 #8 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H6 #22 C6 #9 3.879 -0.024 0.018 -0.042 -1.901 3.793 0.025 H6 #22 C7 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #22 N2 #14 2.617 0.605 1.043 -0.438 -15.877 3.563 0.030 H6 #22 H5 #21 2.468 0.061 0.205 -0.144 2.226 2.970 0.022 H7 #23 C2 #5 3.493 -0.029 0.014 -0.043 20.996 3.276 0.033 H7 #23 C4 #7 3.338 -0.031 0.040 -0.071 2.534 3.403 0.031 H7 #23 N1 #13 2.466 -0.017 0.029 -0.045 -20.312 2.561 0.018 H7 #23 O2 #16 2.087 0.034 0.147 -0.112 -13.487 2.469 0.019 H8 #24 C4 #7 2.666 0.263 0.568 -0.305 3.162 3.403 0.031 H8 #24 C9 #12 2.776 0.131 0.366 -0.235 -7.051 3.403 0.031 H8 #24 H6 #22 2.381 0.030 0.149 -0.119 8.198 2.792 0.021 H9 #25 C1 #4 3.249 -0.033 0.037 -0.070 26.269 3.276 0.033 H9 #25 C3 #6 3.130 -0.029 0.064 -0.092 17.285 3.299 0.033 H9 #25 N1 #13 2.016 0.137 0.304 -0.167 -32.984 2.561 0.018 H9 #25 O2 #16 2.246 -0.008 0.061 -0.070 -9.414 2.469 0.019 H9 #25 H1 #17 2.322 0.059 0.199 -0.140 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: HEXAMETHYLENETETRAMINE MONOHYDROCHLORIDE 3,5,7-TRIAZA-1-AZO 981051413 New Structure Name/Conformational Index: FETRUR RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 13 PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 14 PI PAIR ON SP2-N 13 SUBRING 2 has 4 PI electrons PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 13 PI PAIR ON SP2-N 14 SUBRING 3 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR+ C1 #2 CR N2 #3 NR C2 #4 CR H1 #5 HNR+ H2 #6 HC H3 #7 HC H4 #8 HC C1C #9 CR C1D #10 CR H2L #11 HC C2C #12 CR N2D #13 NR N2C #14 NR H2C #15 HC H2I #16 HC H2D #17 HC H2M #18 HC H3C #19 HC H4C #20 HC C2D #21 CR H3D #22 HC H4D #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 34 C1 #2 1 N2 #3 8 C2 #4 1 H1 #5 36 H2 #6 5 H3 #7 5 H4 #8 5 C1C #9 1 C1D #10 1 H2L #11 5 C2C #12 1 N2D #13 8 N2C #14 8 H2C #15 5 H2I #16 5 H2D #17 5 H2M #18 5 H3C #19 5 H4C #20 5 C2D #21 1 H3D #22 5 H4D #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 C1C #9 0.000 C1D #10 0.000 H2L #11 0.000 C2C #12 0.000 N2D #13 0.000 N2C #14 0.000 H2C #15 0.000 H2I #16 0.000 H2D #17 0.000 H2M #18 0.000 H3C #19 0.000 H4C #20 0.000 C2D #21 0.000 H3D #22 0.000 H4D #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.959 C1 #2 0.773 N2 #3 -0.810 C2 #4 0.540 H1 #5 0.450 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 C1C #9 0.773 C1D #10 0.773 H2L #11 0.000 C2C #12 0.540 N2D #13 -0.810 N2C #14 -0.810 H2C #15 0.000 H2I #16 0.000 H2D #17 0.000 H2M #18 0.000 H3C #19 0.000 H4C #20 0.000 C2D #21 0.540 H3D #22 0.000 H4D #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -433.93727 Bond Stretching 0.37637 Angle Bending 4.86837 Out-of-Plane Bending 0.00000 Stretch-Bend 0.00569 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -4.11547 Total Torsion -4.11547 Nonbonded vdW Repulsion 76.39798 vdW Attraction -34.78324 Net vdW 41.61474 Electrostatic -476.68696 RMS gradient = 3.11E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 34 1 0 1.472 1.480 -0.008 0.019 3.844 N1 #1 H1 #5 34 36 0 1.022 1.028 -0.006 0.017 6.163 N1 #1 C1C #9 34 1 0 1.472 1.480 -0.008 0.018 3.844 N1 #1 C1D #10 34 1 0 1.472 1.480 -0.008 0.018 3.844 C1 #2 N2 #3 1 8 0 1.441 1.451 -0.010 0.036 5.084 C1 #2 H2 #6 1 5 0 1.098 1.093 0.005 0.008 4.766 C1 #2 H2L #11 1 5 0 1.098 1.093 0.005 0.008 4.766 N2 #3 C2 #4 8 1 0 1.457 1.451 0.006 0.014 5.084 N2 #3 C2C #12 8 1 0 1.457 1.451 0.006 0.014 5.084 C2 #4 H3 #7 1 5 0 1.098 1.093 0.005 0.010 4.766 C2 #4 H4 #8 1 5 0 1.099 1.093 0.006 0.010 4.766 C2 #4 N2D #13 1 8 0 1.457 1.451 0.006 0.014 5.084 C1C #9 N2C #14 1 8 0 1.441 1.451 -0.010 0.036 5.084 C1C #9 H2C #15 1 5 0 1.098 1.093 0.005 0.008 4.766 C1C #9 H2I #16 1 5 0 1.098 1.093 0.005 0.008 4.766 C1D #10 N2D #13 1 8 0 1.441 1.451 -0.010 0.037 5.084 C1D #10 H2D #17 1 5 0 1.098 1.093 0.005 0.008 4.766 C1D #10 H2M #18 1 5 0 1.098 1.093 0.005 0.008 4.766 C2C #12 N2C #14 1 8 0 1.457 1.451 0.006 0.014 5.084 C2C #12 H3C #19 1 5 0 1.098 1.093 0.005 0.010 4.766 C2C #12 H4C #20 1 5 0 1.098 1.093 0.005 0.010 4.766 N2D #13 C2D #21 8 1 0 1.457 1.451 0.006 0.014 5.084 N2C #14 C2D #21 8 1 0 1.457 1.451 0.006 0.014 5.084 C2D #21 H3D #22 1 5 0 1.098 1.093 0.005 0.010 4.766 C2D #21 H4D #23 1 5 0 1.098 1.093 0.005 0.010 4.766 TOTAL BOND STRAIN ENERGY = 0.3764 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 1 34 36 0 110.062 111.206 -1.144 0.017 0.576 C1 N1 #1 C1C 1 34 1 0 108.875 112.251 -3.376 0.221 0.862 C1 N1 #1 C1D 1 34 1 0 108.872 112.251 -3.379 0.221 0.862 H1 N1 #1 C1C 36 34 1 0 110.061 111.206 -1.145 0.017 0.576 H1 N1 #1 C1D 36 34 1 0 110.065 111.206 -1.141 0.017 0.576 C1C N1 #1 C1D 1 34 1 0 108.874 112.251 -3.377 0.221 0.862 N1 C1 #2 N2 34 1 8 0 109.732 113.412 -3.680 0.347 1.138 N1 C1 #2 H2 34 1 5 0 108.170 106.224 1.946 0.071 0.872 N1 C1 #2 H2L 34 1 5 0 108.171 106.224 1.947 0.071 0.872 N2 C1 #2 H2 8 1 5 0 112.176 110.297 1.879 0.050 0.653 N2 C1 #2 H2L 8 1 5 0 112.178 110.297 1.881 0.050 0.653 H2 C1 #2 H2L 5 1 5 0 106.226 108.836 -2.610 0.078 0.516 C1 N2 #3 C2 1 8 1 0 109.762 107.018 2.744 0.177 1.090 C1 N2 #3 C2C 1 8 1 0 109.757 107.018 2.739 0.176 1.090 C2 N2 #3 C2C 1 8 1 0 109.173 107.018 2.155 0.109 1.090 N2 C2 #4 H3 8 1 5 0 110.702 110.297 0.405 0.002 0.653 N2 C2 #4 H4 8 1 5 0 110.584 110.297 0.287 0.001 0.653 N2 C2 #4 N2D 8 1 8 0 109.522 110.856 -1.334 0.047 1.203 H3 C2 #4 H4 5 1 5 0 104.671 108.836 -4.165 0.202 0.516 H3 C2 #4 N2D 5 1 8 0 110.701 110.297 0.404 0.002 0.653 H4 C2 #4 N2D 5 1 8 0 110.589 110.297 0.292 0.001 0.653 N1 C1C #9 N2C 34 1 8 0 109.731 113.412 -3.681 0.347 1.138 N1 C1C #9 H2C 34 1 5 0 108.168 106.224 1.944 0.071 0.872 N1 C1C #9 H2I 34 1 5 0 108.170 106.224 1.946 0.071 0.872 N2C C1C #9 H2C 8 1 5 0 112.177 110.297 1.880 0.050 0.653 N2C C1C #9 H2I 8 1 5 0 112.178 110.297 1.881 0.050 0.653 H2C C1C #9 H2I 5 1 5 0 106.230 108.836 -2.606 0.078 0.516 N1 C1D #10 N2D 34 1 8 0 109.734 113.412 -3.678 0.346 1.138 N1 C1D #10 H2D 34 1 5 0 108.163 106.224 1.939 0.071 0.872 N1 C1D #10 H2M 34 1 5 0 108.164 106.224 1.940 0.071 0.872 N2D C1D #10 H2D 8 1 5 0 112.182 110.297 1.885 0.050 0.653 N2D C1D #10 H2M 8 1 5 0 112.185 110.297 1.888 0.050 0.653 H2D C1D #10 H2M 5 1 5 0 106.225 108.836 -2.611 0.079 0.516 N2 C2C #12 N2C 8 1 8 0 109.518 110.856 -1.338 0.048 1.203 N2 C2C #12 H3C 8 1 5 0 110.695 110.297 0.398 0.002 0.653 N2 C2C #12 H4C 8 1 5 0 110.588 110.297 0.291 0.001 0.653 N2C C2C #12 H3C 8 1 5 0 110.702 110.297 0.405 0.002 0.653 N2C C2C #12 H4C 8 1 5 0 110.590 110.297 0.293 0.001 0.653 H3C C2C #12 H4C 5 1 5 0 104.676 108.836 -4.160 0.201 0.516 C2 N2D #13 C1D 1 8 1 0 109.760 107.018 2.742 0.176 1.090 C2 N2D #13 C2D 1 8 1 0 109.172 107.018 2.154 0.109 1.090 C1D N2D #13 C2D 1 8 1 0 109.762 107.018 2.744 0.177 1.090 C1C N2C #14 C2C 1 8 1 0 109.760 107.018 2.742 0.176 1.090 C1C N2C #14 C2D 1 8 1 0 109.761 107.018 2.743 0.176 1.090 C2C N2C #14 C2D 1 8 1 0 109.174 107.018 2.156 0.109 1.090 N2D C2D #21 N2C 8 1 8 0 109.523 110.856 -1.333 0.047 1.203 N2D C2D #21 H3D 8 1 5 0 110.701 110.297 0.404 0.002 0.653 N2D C2D #21 H4D 8 1 5 0 110.585 110.297 0.288 0.001 0.653 N2C C2D #21 H3D 8 1 5 0 110.700 110.297 0.403 0.002 0.653 N2C C2D #21 H4D 8 1 5 0 110.587 110.297 0.290 0.001 0.653 H3D C2D #21 H4D 5 1 5 0 104.673 108.836 -4.163 0.202 0.516 TOTAL ANGLE STRAIN ENERGY = 4.8684 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 1 34 36 0 110.062 -1.144 -0.008 0.004 0.160 H1 N1 #1 C1 36 34 1 0 110.062 -1.144 -0.006 0.000 -0.009 C1 N1 #1 C1C 1 34 1 0 108.875 -3.376 -0.008 0.014 0.202 C1C N1 #1 C1 1 34 1 0 108.875 -3.376 -0.008 0.014 0.202 C1 N1 #1 C1D 1 34 1 0 108.872 -3.379 -0.008 0.014 0.202 C1D N1 #1 C1 1 34 1 0 108.872 -3.379 -0.008 0.014 0.202 H1 N1 #1 C1C 36 34 1 0 110.061 -1.145 -0.006 0.000 -0.009 C1C N1 #1 H1 1 34 36 0 110.061 -1.145 -0.008 0.004 0.160 H1 N1 #1 C1D 36 34 1 0 110.065 -1.141 -0.006 0.000 -0.009 C1D N1 #1 H1 1 34 36 0 110.065 -1.141 -0.008 0.004 0.160 C1C N1 #1 C1D 1 34 1 0 108.874 -3.377 -0.008 0.014 0.202 C1D N1 #1 C1C 1 34 1 0 108.874 -3.377 -0.008 0.014 0.202 N1 C1 #2 N2 34 1 8 0 109.732 -3.680 -0.008 0.023 0.300 N2 C1 #2 N1 8 1 34 0 109.732 -3.680 -0.010 0.027 0.300 N1 C1 #2 H2 34 1 5 0 108.170 1.946 -0.008 -0.014 0.342 H2 C1 #2 N1 5 1 34 0 108.170 1.946 0.005 0.000 -0.003 N1 C1 #2 H2L 34 1 5 0 108.171 1.947 -0.008 -0.014 0.342 H2L C1 #2 N1 5 1 34 0 108.171 1.947 0.005 0.000 -0.003 N2 C1 #2 H2 8 1 5 0 112.176 1.879 -0.010 -0.017 0.358 H2 C1 #2 N2 5 1 8 0 112.176 1.879 0.005 0.001 0.027 N2 C1 #2 H2L 8 1 5 0 112.178 1.881 -0.010 -0.017 0.358 H2L C1 #2 N2 5 1 8 0 112.178 1.881 0.005 0.001 0.027 H2 C1 #2 H2L 5 1 5 0 106.226 -2.610 0.005 -0.004 0.115 H2L C1 #2 H2 5 1 5 0 106.226 -2.610 0.005 -0.004 0.115 C1 N2 #3 C2 1 8 1 0 109.762 2.744 -0.010 -0.021 0.312 C2 N2 #3 C1 1 8 1 0 109.762 2.744 0.006 0.013 0.312 C1 N2 #3 C2C 1 8 1 0 109.757 2.739 -0.010 -0.021 0.312 C2C N2 #3 C1 1 8 1 0 109.757 2.739 0.006 0.013 0.312 C2 N2 #3 C2C 1 8 1 0 109.173 2.155 0.006 0.010 0.312 C2C N2 #3 C2 1 8 1 0 109.173 2.155 0.006 0.011 0.312 N2 C2 #4 H3 8 1 5 0 110.702 0.405 0.006 0.002 0.358 H3 C2 #4 N2 5 1 8 0 110.702 0.405 0.005 0.000 0.027 N2 C2 #4 H4 8 1 5 0 110.584 0.287 0.006 0.002 0.358 H4 C2 #4 N2 5 1 8 0 110.584 0.287 0.006 0.000 0.027 N2 C2 #4 N2D 8 1 8 0 109.522 -1.334 0.006 -0.006 0.300 N2D C2 #4 N2 8 1 8 0 109.522 -1.334 0.006 -0.006 0.300 H3 C2 #4 H4 5 1 5 0 104.671 -4.165 0.005 -0.007 0.115 H4 C2 #4 H3 5 1 5 0 104.671 -4.165 0.006 -0.007 0.115 H3 C2 #4 N2D 5 1 8 0 110.701 0.404 0.005 0.000 0.027 N2D C2 #4 H3 8 1 5 0 110.701 0.404 0.006 0.002 0.358 H4 C2 #4 N2D 5 1 8 0 110.589 0.292 0.006 0.000 0.027 N2D C2 #4 H4 8 1 5 0 110.589 0.292 0.006 0.002 0.358 N1 C1C #9 N2C 34 1 8 0 109.731 -3.681 -0.008 0.022 0.300 N2C C1C #9 N1 8 1 34 0 109.731 -3.681 -0.010 0.027 0.300 N1 C1C #9 H2C 34 1 5 0 108.168 1.944 -0.008 -0.014 0.342 H2C C1C #9 N1 5 1 34 0 108.168 1.944 0.005 0.000 -0.003 N1 C1C #9 H2I 34 1 5 0 108.170 1.946 -0.008 -0.014 0.342 H2I C1C #9 N1 5 1 34 0 108.170 1.946 0.005 0.000 -0.003 N2C C1C #9 H2C 8 1 5 0 112.177 1.880 -0.010 -0.017 0.358 H2C C1C #9 N2C 5 1 8 0 112.177 1.880 0.005 0.001 0.027 N2C C1C #9 H2I 8 1 5 0 112.178 1.881 -0.010 -0.017 0.358 H2I C1C #9 N2C 5 1 8 0 112.178 1.881 0.005 0.001 0.027 H2C C1C #9 H2I 5 1 5 0 106.230 -2.606 0.005 -0.004 0.115 H2I C1C #9 H2C 5 1 5 0 106.230 -2.606 0.005 -0.004 0.115 N1 C1D #10 N2D 34 1 8 0 109.734 -3.678 -0.008 0.022 0.300 N2D C1D #10 N1 8 1 34 0 109.734 -3.678 -0.010 0.028 0.300 N1 C1D #10 H2D 34 1 5 0 108.163 1.939 -0.008 -0.013 0.342 H2D C1D #10 N1 5 1 34 0 108.163 1.939 0.005 0.000 -0.003 N1 C1D #10 H2M 34 1 5 0 108.164 1.940 -0.008 -0.013 0.342 H2M C1D #10 N1 5 1 34 0 108.164 1.940 0.005 0.000 -0.003 N2D C1D #10 H2D 8 1 5 0 112.182 1.885 -0.010 -0.017 0.358 H2D C1D #10 N2D 5 1 8 0 112.182 1.885 0.005 0.001 0.027 N2D C1D #10 H2M 8 1 5 0 112.185 1.888 -0.010 -0.017 0.358 H2M C1D #10 N2D 5 1 8 0 112.185 1.888 0.005 0.001 0.027 H2D C1D #10 H2M 5 1 5 0 106.225 -2.611 0.005 -0.004 0.115 H2M C1D #10 H2D 5 1 5 0 106.225 -2.611 0.005 -0.004 0.115 N2 C2C #12 N2C 8 1 8 0 109.518 -1.338 0.006 -0.006 0.300 N2C C2C #12 N2 8 1 8 0 109.518 -1.338 0.006 -0.006 0.300 N2 C2C #12 H3C 8 1 5 0 110.695 0.398 0.006 0.002 0.358 H3C C2C #12 N2 5 1 8 0 110.695 0.398 0.005 0.000 0.027 N2 C2C #12 H4C 8 1 5 0 110.588 0.291 0.006 0.002 0.358 H4C C2C #12 N2 5 1 8 0 110.588 0.291 0.005 0.000 0.027 N2C C2C #12 H3C 8 1 5 0 110.702 0.405 0.006 0.002 0.358 H3C C2C #12 N2C 5 1 8 0 110.702 0.405 0.005 0.000 0.027 N2C C2C #12 H4C 8 1 5 0 110.590 0.293 0.006 0.002 0.358 H4C C2C #12 N2C 5 1 8 0 110.590 0.293 0.005 0.000 0.027 H3C C2C #12 H4C 5 1 5 0 104.676 -4.160 0.005 -0.007 0.115 H4C C2C #12 H3C 5 1 5 0 104.676 -4.160 0.005 -0.007 0.115 C2 N2D #13 C1D 1 8 1 0 109.760 2.742 0.006 0.013 0.312 C1D N2D #13 C2 1 8 1 0 109.760 2.742 -0.010 -0.021 0.312 C2 N2D #13 C2D 1 8 1 0 109.172 2.154 0.006 0.010 0.312 C2D N2D #13 C2 1 8 1 0 109.172 2.154 0.006 0.010 0.312 C1D N2D #13 C2D 1 8 1 0 109.762 2.744 -0.010 -0.021 0.312 C2D N2D #13 C1D 1 8 1 0 109.762 2.744 0.006 0.013 0.312 C1C N2C #14 C2C 1 8 1 0 109.760 2.742 -0.010 -0.021 0.312 C2C N2C #14 C1C 1 8 1 0 109.760 2.742 0.006 0.013 0.312 C1C N2C #14 C2D 1 8 1 0 109.761 2.743 -0.010 -0.021 0.312 C2D N2C #14 C1C 1 8 1 0 109.761 2.743 0.006 0.013 0.312 C2C N2C #14 C2D 1 8 1 0 109.174 2.156 0.006 0.011 0.312 C2D N2C #14 C2C 1 8 1 0 109.174 2.156 0.006 0.010 0.312 N2D C2D #21 N2C 8 1 8 0 109.523 -1.333 0.006 -0.006 0.300 N2C C2D #21 N2D 8 1 8 0 109.523 -1.333 0.006 -0.006 0.300 N2D C2D #21 H3D 8 1 5 0 110.701 0.404 0.006 0.002 0.358 H3D C2D #21 N2D 5 1 8 0 110.701 0.404 0.005 0.000 0.027 N2D C2D #21 H4D 8 1 5 0 110.585 0.288 0.006 0.002 0.358 H4D C2D #21 N2D 5 1 8 0 110.585 0.288 0.005 0.000 0.027 N2C C2D #21 H3D 8 1 5 0 110.700 0.403 0.006 0.002 0.358 H3D C2D #21 N2C 5 1 8 0 110.700 0.403 0.005 0.000 0.027 N2C C2D #21 H4D 8 1 5 0 110.587 0.290 0.006 0.002 0.358 H4D C2D #21 N2C 5 1 8 0 110.587 0.290 0.005 0.000 0.027 H3D C2D #21 H4D 5 1 5 0 104.673 -4.163 0.005 -0.007 0.115 H4D C2D #21 H3D 5 1 5 0 104.673 -4.163 0.005 -0.007 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0057 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N2 C2 C2C #12 1 8 1 1 -54.600 0.000 0.000 C1 N2 C2C C2 #4 1 8 1 1 54.597 0.000 0.000 C2 N2 C2C C1 #2 1 8 1 1 -54.308 0.000 0.000 C2 N2D C1D C2D #21 1 8 1 1 -54.597 0.000 0.000 C2 N2D C2D C1D #10 1 8 1 1 54.306 0.000 0.000 C1D N2D C2D C2 #4 1 8 1 1 -54.599 0.000 0.000 C1C N2C C2C C2D #21 1 8 1 1 -54.597 0.000 0.000 C1C N2C C2D C2C #12 1 8 1 1 54.597 0.000 0.000 C2C N2C C2D C1C #9 1 8 1 1 -54.307 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 34 1 8 1 0 -59.992 -0.225 0.000 -0.300 0.500 N1 C1 #2 N2 #3 C2C 34 1 8 1 0 59.999 -0.225 0.000 -0.300 0.500 N1 C1C #9 N2C #14 C2C 34 1 8 1 0 -59.997 -0.225 0.000 -0.300 0.500 N1 C1C #9 N2C #14 C2D 34 1 8 1 0 59.994 -0.225 0.000 -0.300 0.500 N1 C1D #10 N2D #13 C2 34 1 8 1 0 59.998 -0.225 0.000 -0.300 0.500 N1 C1D #10 N2D #13 C2D 34 1 8 1 0 -59.992 -0.225 0.000 -0.300 0.500 C1 N1 #1 C1C #9 N2C 1 34 1 8 0 59.284 0.000 0.000 0.000 0.250 C1 N1 #1 C1C #9 H2C 1 34 1 5 0 -63.383 0.002 0.000 0.000 0.247 C1 N1 #1 C1C #9 H2I 1 34 1 5 0 -178.047 0.001 0.000 0.000 0.247 C1 N1 #1 C1D #10 N2D 1 34 1 8 0 -59.284 0.000 0.000 0.000 0.250 C1 N1 #1 C1D #10 H2D 1 34 1 5 0 178.044 0.001 0.000 0.000 0.247 C1 N1 #1 C1D #10 H2M 1 34 1 5 0 63.391 0.002 0.000 0.000 0.247 C1 N2 #3 C2 #4 H3 1 8 1 5 0 -177.619 0.002 0.393 -0.385 0.562 C1 N2 #3 C2 #4 H4 1 8 1 5 0 -62.080 -0.010 0.393 -0.385 0.562 C1 N2 #3 C2 #4 N2D 1 8 1 8 0 60.042 -0.225 0.000 -0.300 0.500 C1 N2 #3 C2C #12 N2C 1 8 1 8 0 -60.048 -0.225 0.000 -0.300 0.500 C1 N2 #3 C2C #12 H3C 1 8 1 5 0 177.619 0.002 0.393 -0.385 0.562 C1 N2 #3 C2C #12 H4C 1 8 1 5 0 62.075 -0.010 0.393 -0.385 0.562 N2 C1 #2 N1 #1 H1 8 1 34 36 0 179.998 0.000 0.000 0.000 0.250 N2 C1 #2 N1 #1 C1C 8 1 34 1 0 -59.286 0.000 0.000 0.000 0.250 N2 C1 #2 N1 #1 C1D 8 1 34 1 0 59.279 0.000 0.000 0.000 0.250 N2 C2 #4 N2D #13 C1D 8 1 8 1 0 -60.045 -0.225 0.000 -0.300 0.500 N2 C2 #4 N2D #13 C2D 8 1 8 1 0 60.304 -0.226 0.000 -0.300 0.500 N2 C2C #12 N2C #14 C1C 8 1 8 1 0 60.048 -0.225 0.000 -0.300 0.500 N2 C2C #12 N2C #14 C2D 8 1 8 1 0 -60.301 -0.226 0.000 -0.300 0.500 C2 N2 #3 C1 #2 H2 1 8 1 5 0 60.270 0.004 0.393 -0.385 0.562 C2 N2 #3 C1 #2 H2L 1 8 1 5 0 179.743 0.000 0.393 -0.385 0.562 C2 N2 #3 C2C #12 N2C 1 8 1 8 0 60.300 -0.226 0.000 -0.300 0.500 C2 N2 #3 C2C #12 H3C 1 8 1 5 0 -62.032 -0.010 0.393 -0.385 0.562 C2 N2 #3 C2C #12 H4C 1 8 1 5 0 -177.577 0.002 0.393 -0.385 0.562 C2 N2D #13 C1D #10 H2D 1 8 1 5 0 -179.744 0.000 0.393 -0.385 0.562 C2 N2D #13 C1D #10 H2M 1 8 1 5 0 -60.263 0.004 0.393 -0.385 0.562 C2 N2D #13 C2D #21 N2C 1 8 1 8 0 -60.305 -0.226 0.000 -0.300 0.500 C2 N2D #13 C2D #21 H3D 1 8 1 5 0 62.033 -0.010 0.393 -0.385 0.562 C2 N2D #13 C2D #21 H4D 1 8 1 5 0 177.576 0.002 0.393 -0.385 0.562 H1 N1 #1 C1 #2 H2 36 34 1 5 0 57.330 0.001 0.000 0.000 0.259 H1 N1 #1 C1 #2 H2L 36 34 1 5 0 -57.331 0.001 0.000 0.000 0.259 H1 N1 #1 C1C #9 N2C 36 34 1 8 0 -180.000 0.000 0.000 0.000 0.250 H1 N1 #1 C1C #9 H2C 36 34 1 5 0 57.333 0.001 0.000 0.000 0.259 H1 N1 #1 C1C #9 H2I 36 34 1 5 0 -57.331 0.001 0.000 0.000 0.259 H1 N1 #1 C1D #10 N2D 36 34 1 8 0 179.998 0.000 0.000 0.000 0.250 H1 N1 #1 C1D #10 H2D 36 34 1 5 0 57.327 0.001 0.000 0.000 0.259 H1 N1 #1 C1D #10 H2M 36 34 1 5 0 -57.326 0.001 0.000 0.000 0.259 H2 C1 #2 N1 #1 C1C 5 1 34 1 0 178.046 0.001 0.000 0.000 0.247 H2 C1 #2 N1 #1 C1D 5 1 34 1 0 -63.389 0.002 0.000 0.000 0.247 H2 C1 #2 N2 #3 C2C 5 1 8 1 0 -179.739 0.000 0.393 -0.385 0.562 H3 C2 #4 N2 #3 C2C 5 1 8 1 0 62.036 -0.010 0.393 -0.385 0.562 H3 C2 #4 N2D #13 C1D 5 1 8 1 0 177.615 0.002 0.393 -0.385 0.562 H3 C2 #4 N2D #13 C2D 5 1 8 1 0 -62.035 -0.010 0.393 -0.385 0.562 H4 C2 #4 N2 #3 C2C 5 1 8 1 0 177.575 0.002 0.393 -0.385 0.562 H4 C2 #4 N2D #13 C1D 5 1 8 1 0 62.074 -0.010 0.393 -0.385 0.562 H4 C2 #4 N2D #13 C2D 5 1 8 1 0 -177.577 0.002 0.393 -0.385 0.562 C1C N1 #1 C1 #2 H2L 1 34 1 5 0 63.385 0.002 0.000 0.000 0.247 C1C N1 #1 C1D #10 N2D 1 34 1 8 0 59.281 0.000 0.000 0.000 0.250 C1C N1 #1 C1D #10 H2D 1 34 1 5 0 -63.391 0.002 0.000 0.000 0.247 C1C N1 #1 C1D #10 H2M 1 34 1 5 0 -178.044 0.001 0.000 0.000 0.247 C1C N2C #14 C2C #12 H3C 1 8 1 5 0 -177.624 0.002 0.393 -0.385 0.562 C1C N2C #14 C2C #12 H4C 1 8 1 5 0 -62.074 -0.010 0.393 -0.385 0.562 C1C N2C #14 C2D #21 N2D 1 8 1 8 0 -60.043 -0.225 0.000 -0.300 0.500 C1C N2C #14 C2D #21 H3D 1 8 1 5 0 177.619 0.002 0.393 -0.385 0.562 C1C N2C #14 C2D #21 H4D 1 8 1 5 0 62.076 -0.010 0.393 -0.385 0.562 C1D N1 #1 C1 #2 H2L 1 34 1 5 0 -178.050 0.001 0.000 0.000 0.247 C1D N1 #1 C1C #9 N2C 1 34 1 8 0 -59.280 0.000 0.000 0.000 0.250 C1D N1 #1 C1C #9 H2C 1 34 1 5 0 178.053 0.001 0.000 0.000 0.247 C1D N1 #1 C1C #9 H2I 1 34 1 5 0 63.389 0.002 0.000 0.000 0.247 C1D N2D #13 C2D #21 N2C 1 8 1 8 0 60.043 -0.225 0.000 -0.300 0.500 C1D N2D #13 C2D #21 H3D 1 8 1 5 0 -177.619 0.002 0.393 -0.385 0.562 C1D N2D #13 C2D #21 H4D 1 8 1 5 0 -62.076 -0.010 0.393 -0.385 0.562 H2L C1 #2 N2 #3 C2C 5 1 8 1 0 -60.266 0.004 0.393 -0.385 0.562 C2C N2 #3 C2 #4 N2D 1 8 1 8 0 -60.304 -0.226 0.000 -0.300 0.500 C2C N2C #14 C1C #9 H2C 1 8 1 5 0 60.262 0.004 0.393 -0.385 0.562 C2C N2C #14 C1C #9 H2I 1 8 1 5 0 179.740 0.000 0.393 -0.385 0.562 C2C N2C #14 C2D #21 N2D 1 8 1 8 0 60.305 -0.226 0.000 -0.300 0.500 C2C N2C #14 C2D #21 H3D 1 8 1 5 0 -62.033 -0.010 0.393 -0.385 0.562 C2C N2C #14 C2D #21 H4D 1 8 1 5 0 -177.576 0.002 0.393 -0.385 0.562 H2C C1C #9 N2C #14 C2D 5 1 8 1 0 -179.747 0.000 0.393 -0.385 0.562 H2I C1C #9 N2C #14 C2D 5 1 8 1 0 -60.268 0.004 0.393 -0.385 0.562 H2D C1D #10 N2D #13 C2D 5 1 8 1 0 60.266 0.004 0.393 -0.385 0.562 H2M C1D #10 N2D #13 C2D 5 1 8 1 0 179.746 0.000 0.393 -0.385 0.562 H3C C2C #12 N2C #14 C2D 5 1 8 1 0 62.028 -0.010 0.393 -0.385 0.562 H4C C2C #12 N2C #14 C2D 5 1 8 1 0 177.578 0.002 0.393 -0.385 0.562 TOTAL TORSION STRAIN ENERGY = -4.1155 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -435.072 41.615 76.398 -34.783 -476.687 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.794 1.986 3.219 -1.233 -45.345 3.914 0.070 H2 #6 C2 #4 2.654 0.542 0.944 -0.403 0.000 3.599 0.028 H2 #6 H1 #5 2.370 0.034 0.157 -0.123 0.000 2.792 0.021 H3 #7 N1 #1 3.805 -0.026 0.013 -0.039 0.000 3.563 0.030 H3 #7 C1 #2 3.335 -0.019 0.073 -0.092 0.000 3.599 0.028 H4 #8 N1 #1 3.216 -0.009 0.107 -0.116 0.000 3.563 0.030 H4 #8 C1 #2 2.650 0.553 0.959 -0.407 0.000 3.599 0.028 H4 #8 H2 #6 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 C1C #9 N2 #3 2.789 2.470 3.867 -1.397 -54.932 3.984 0.070 C1C #9 C2 #4 3.363 0.091 0.470 -0.379 40.616 3.938 0.068 C1C #9 H2 #6 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 C1D #10 N2 #3 2.789 2.471 3.869 -1.397 -54.934 3.984 0.070 C1D #10 H2 #6 2.641 0.578 0.994 -0.416 0.000 3.599 0.028 C1D #10 H3 #7 3.335 -0.019 0.073 -0.092 0.000 3.599 0.028 C1D #10 H4 #8 2.650 0.553 0.960 -0.407 0.000 3.599 0.028 H2L #11 C2 #4 3.349 -0.020 0.069 -0.090 0.000 3.599 0.028 H2L #11 H1 #5 2.370 0.034 0.157 -0.123 0.000 2.792 0.021 H2L #11 C1C #9 2.641 0.578 0.994 -0.416 0.000 3.599 0.028 H2L #11 C1D #10 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 C2C #12 N1 #1 2.794 1.986 3.219 -1.233 -45.344 3.914 0.070 C2C #12 H2 #6 3.349 -0.020 0.069 -0.090 0.000 3.599 0.028 C2C #12 H3 #7 2.651 0.551 0.958 -0.406 0.000 3.599 0.028 C2C #12 H4 #8 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 C2C #12 C1D #10 3.363 0.091 0.470 -0.379 40.616 3.938 0.068 C2C #12 H2L #11 2.654 0.542 0.944 -0.403 0.000 3.599 0.028 N2D #13 C1 #2 2.789 2.471 3.868 -1.397 -54.933 3.984 0.070 N2D #13 H2 #6 3.195 0.016 0.152 -0.136 0.000 3.667 0.028 N2D #13 C1C #9 2.789 2.471 3.868 -1.397 -54.933 3.984 0.070 N2D #13 H2L #11 3.793 -0.026 0.018 -0.044 0.000 3.667 0.028 N2D #13 C2C #12 2.789 2.470 3.867 -1.397 -38.374 3.984 0.070 N2C #14 C1 #2 2.789 2.470 3.868 -1.397 -54.933 3.984 0.070 N2C #14 C2 #4 2.789 2.470 3.867 -1.397 -38.375 3.984 0.070 N2C #14 H2 #6 3.793 -0.026 0.018 -0.044 0.000 3.667 0.028 N2C #14 H3 #7 3.208 0.012 0.145 -0.132 0.000 3.667 0.028 N2C #14 H4 #8 3.800 -0.026 0.018 -0.044 0.000 3.667 0.028 N2C #14 C1D #10 2.789 2.471 3.868 -1.397 -54.933 3.984 0.070 N2C #14 H2L #11 3.195 0.016 0.152 -0.136 0.000 3.667 0.028 H2C #15 C1 #2 2.640 0.578 0.994 -0.416 0.000 3.599 0.028 H2C #15 N2 #3 3.195 0.016 0.152 -0.136 0.000 3.667 0.028 H2C #15 H1 #5 2.370 0.034 0.157 -0.123 0.000 2.792 0.021 H2C #15 C1D #10 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H2C #15 H2L #11 2.408 0.101 0.269 -0.168 0.000 2.970 0.022 H2C #15 C2C #12 2.654 0.542 0.944 -0.403 0.000 3.599 0.028 H2C #15 N2D #13 3.793 -0.026 0.018 -0.044 0.000 3.667 0.028 H2I #16 C1 #2 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H2I #16 N2 #3 3.793 -0.026 0.018 -0.044 0.000 3.667 0.028 H2I #16 H1 #5 2.370 0.034 0.157 -0.123 0.000 2.792 0.021 H2I #16 C1D #10 2.641 0.578 0.994 -0.416 0.000 3.599 0.028 H2I #16 C2C #12 3.349 -0.020 0.069 -0.090 0.000 3.599 0.028 H2I #16 N2D #13 3.195 0.016 0.152 -0.136 0.000 3.667 0.028 H2D #17 C1 #2 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H2D #17 N2 #3 3.793 -0.026 0.018 -0.044 0.000 3.667 0.028 H2D #17 C2 #4 3.349 -0.020 0.069 -0.090 0.000 3.599 0.028 H2D #17 H1 #5 2.370 0.034 0.157 -0.123 0.000 2.792 0.021 H2D #17 C1C #9 2.640 0.578 0.994 -0.416 0.000 3.599 0.028 H2D #17 N2C #14 3.195 0.016 0.152 -0.136 0.000 3.667 0.028 H2D #17 H2I #16 2.408 0.101 0.269 -0.168 0.000 2.970 0.022 H2M #18 C1 #2 2.640 0.578 0.994 -0.416 0.000 3.599 0.028 H2M #18 N2 #3 3.195 0.016 0.152 -0.136 0.000 3.667 0.028 H2M #18 C2 #4 2.654 0.542 0.944 -0.403 0.000 3.599 0.028 H2M #18 H1 #5 2.370 0.034 0.157 -0.123 0.000 2.792 0.021 H2M #18 H2 #6 2.408 0.101 0.269 -0.168 0.000 2.970 0.022 H2M #18 H4 #8 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 H2M #18 C1C #9 3.343 -0.020 0.071 -0.091 0.000 3.599 0.028 H2M #18 N2C #14 3.793 -0.026 0.018 -0.044 0.000 3.667 0.028 H3C #19 N1 #1 3.805 -0.026 0.013 -0.039 0.000 3.563 0.030 H3C #19 C1 #2 3.335 -0.019 0.073 -0.092 0.000 3.599 0.028 H3C #19 C2 #4 2.650 0.552 0.958 -0.406 0.000 3.599 0.028 H3C #19 H3 #7 2.450 0.072 0.222 -0.151 0.000 2.970 0.022 H3C #19 C1C #9 3.335 -0.019 0.073 -0.092 0.000 3.599 0.028 H3C #19 N2D #13 3.208 0.012 0.145 -0.132 0.000 3.667 0.028 H4C #20 N1 #1 3.216 -0.009 0.107 -0.116 0.000 3.563 0.030 H4C #20 C1 #2 2.650 0.553 0.959 -0.407 0.000 3.599 0.028 H4C #20 C2 #4 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H4C #20 C1C #9 2.650 0.553 0.959 -0.407 0.000 3.599 0.028 H4C #20 H2L #11 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 H4C #20 N2D #13 3.800 -0.026 0.018 -0.044 0.000 3.667 0.028 H4C #20 H2C #15 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 C2D #21 N1 #1 2.794 1.986 3.219 -1.233 -45.345 3.914 0.070 C2D #21 C1 #2 3.363 0.091 0.470 -0.379 40.617 3.938 0.068 C2D #21 N2 #3 2.789 2.470 3.868 -1.397 -38.375 3.984 0.070 C2D #21 H3 #7 2.650 0.552 0.958 -0.406 0.000 3.599 0.028 C2D #21 H4 #8 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 C2D #21 H2C #15 3.349 -0.020 0.069 -0.090 0.000 3.599 0.028 C2D #21 H2I #16 2.654 0.542 0.944 -0.403 0.000 3.599 0.028 C2D #21 H2D #17 2.654 0.542 0.944 -0.403 0.000 3.599 0.028 C2D #21 H2M #18 3.349 -0.020 0.069 -0.090 0.000 3.599 0.028 C2D #21 H3C #19 2.650 0.552 0.958 -0.406 0.000 3.599 0.028 C2D #21 H4C #20 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H3D #22 N1 #1 3.805 -0.026 0.013 -0.039 0.000 3.563 0.030 H3D #22 N2 #3 3.208 0.012 0.145 -0.132 0.000 3.667 0.028 H3D #22 C2 #4 2.650 0.552 0.958 -0.406 0.000 3.599 0.028 H3D #22 H3 #7 2.450 0.072 0.222 -0.151 0.000 2.970 0.022 H3D #22 C1C #9 3.335 -0.019 0.073 -0.092 0.000 3.599 0.028 H3D #22 C1D #10 3.335 -0.019 0.073 -0.092 0.000 3.599 0.028 H3D #22 C2C #12 2.650 0.552 0.958 -0.406 0.000 3.599 0.028 H3D #22 H3C #19 2.450 0.072 0.222 -0.151 0.000 2.970 0.022 H4D #23 N1 #1 3.216 -0.009 0.107 -0.116 0.000 3.563 0.030 H4D #23 N2 #3 3.800 -0.026 0.018 -0.044 0.000 3.667 0.028 H4D #23 C2 #4 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H4D #23 C1C #9 2.650 0.553 0.960 -0.407 0.000 3.599 0.028 H4D #23 C1D #10 2.650 0.553 0.960 -0.407 0.000 3.599 0.028 H4D #23 C2C #12 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H4D #23 H2I #16 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 H4D #23 H2D #17 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-(3,4-DIHYDROXY-7-OXOBICYCLO(3.2.0)HEPT-6-YL)SUCCINIMIDE 981051413 New Structure Name/Conformational Index: FETWOQ RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 12 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR4R C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR4R C6 #6 CR4R C7 #7 C=OR C8 #8 C=ON C9 #9 CR C10 #10 CR C11 #11 C=ON N1 #12 NC=O O1 #13 OR O2 #14 OR O3 #15 O=CR O4 #16 O=CN O5 #17 O=CN H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HOR H13 #30 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 20 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 20 C6 #6 20 C7 #7 3 C8 #8 3 C9 #9 1 C10 #10 1 C11 #11 3 N1 #12 10 O1 #13 6 O2 #14 6 O3 #15 7 O4 #16 7 O5 #17 7 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 21 H13 #30 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N1 #12 0.000 O1 #13 0.000 O2 #14 0.000 O3 #15 0.000 O4 #16 0.000 O5 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.053 C2 #2 0.000 C3 #3 0.280 C4 #4 0.280 C5 #5 0.000 C6 #6 0.278 C7 #7 0.464 C8 #8 0.569 C9 #9 0.061 C10 #10 0.061 C11 #11 0.569 N1 #12 -0.345 O1 #13 -0.680 O2 #14 -0.680 O3 #15 -0.570 O4 #16 -0.570 O5 #17 -0.570 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.400 H13 #30 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -16.43903 Bond Stretching 1.78536 Angle Bending 9.96878 Out-of-Plane Bending 0.03270 Stretch-Bend -0.61384 Bond Torsion Rotatable Bonds 1.01374 Ring Bonds 12.40614 Total Torsion 13.41987 Nonbonded vdW Repulsion 39.30214 vdW Attraction -28.91425 Net vdW 10.38788 Electrostatic -51.41978 RMS gradient = 3.39E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 20 1 0 1.517 1.504 0.013 0.052 4.650 C1 #1 C5 #5 20 20 0 1.560 1.526 0.034 0.291 3.663 C1 #1 C7 #7 20 3 0 1.551 1.530 0.021 0.099 3.298 C1 #1 H1 #18 20 5 0 1.095 1.093 0.002 0.001 4.852 C2 #2 C3 #3 1 1 0 1.522 1.508 0.014 0.059 4.258 C2 #2 H2 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #2 H3 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #3 C4 #4 1 1 0 1.539 1.508 0.031 0.275 4.258 C3 #3 O2 #14 1 6 0 1.425 1.418 0.007 0.017 5.047 C3 #3 H4 #21 1 5 0 1.091 1.093 -0.002 0.001 4.766 C4 #4 C5 #5 1 20 0 1.531 1.504 0.027 0.228 4.650 C4 #4 O1 #13 1 6 0 1.433 1.418 0.015 0.076 5.047 C4 #4 H5 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #5 C6 #6 20 20 0 1.564 1.526 0.038 0.356 3.663 C5 #5 H6 #23 20 5 0 1.099 1.093 0.006 0.011 4.852 C6 #6 C7 #7 20 3 0 1.542 1.530 0.012 0.032 3.298 C6 #6 N1 #12 20 10 0 1.471 1.456 0.015 0.066 4.240 C6 #6 H7 #24 20 5 0 1.101 1.093 0.008 0.020 4.852 C7 #7 O3 #15 3 7 0 1.212 1.222 -0.010 0.095 12.950 C8 #8 C9 #9 3 1 0 1.498 1.492 0.006 0.012 4.190 C8 #8 N1 #12 3 10 0 1.365 1.369 -0.004 0.007 5.829 C8 #8 O4 #16 3 7 0 1.221 1.222 -0.001 0.002 12.950 C9 #9 C10 #10 1 1 0 1.513 1.508 0.005 0.008 4.258 C9 #9 H8 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #9 H9 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #10 C11 #11 1 3 0 1.498 1.492 0.006 0.009 4.190 C10 #10 H10 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #10 H11 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #11 N1 #12 3 10 0 1.368 1.369 -0.001 0.001 5.829 C11 #11 O5 #17 3 7 0 1.222 1.222 0.000 0.000 12.950 O1 #13 H12 #29 6 21 0 0.982 0.972 0.010 0.055 7.794 O2 #14 H13 #30 6 21 0 0.975 0.972 0.003 0.004 7.794 TOTAL BOND STRAIN ENERGY = 1.7854 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C5 1 20 20 0 107.479 113.313 -5.834 0.390 0.502 C2 C1 #1 C7 1 20 3 0 117.011 114.940 2.071 0.084 0.906 C2 C1 #1 H1 1 20 5 0 114.817 114.057 0.760 0.005 0.417 C5 C1 #1 C7 20 20 3 4 86.771 88.961 -2.190 0.163 1.524 C5 C1 #1 H1 20 20 5 0 115.401 113.940 1.461 0.026 0.564 C7 C1 #1 H1 3 20 5 0 112.232 112.989 -0.757 0.008 0.624 C1 C2 #2 C3 20 1 1 0 104.296 108.659 -4.363 0.439 1.021 C1 C2 #2 H2 20 1 5 0 112.543 111.000 1.543 0.036 0.706 C1 C2 #2 H3 20 1 5 0 110.600 111.000 -0.400 0.002 0.706 C3 C2 #2 H2 1 1 5 0 111.748 110.549 1.199 0.020 0.636 C3 C2 #2 H3 1 1 5 0 110.694 110.549 0.145 0.000 0.636 H2 C2 #2 H3 5 1 5 0 107.023 108.836 -1.813 0.038 0.516 C2 C3 #3 C4 1 1 1 0 104.142 109.608 -5.466 0.579 0.851 C2 C3 #3 O2 1 1 6 0 110.780 108.133 2.647 0.150 0.992 C2 C3 #3 H4 1 1 5 0 110.769 110.549 0.220 0.001 0.636 C4 C3 #3 O2 1 1 6 0 109.738 108.133 1.605 0.055 0.992 C4 C3 #3 H4 1 1 5 0 111.932 110.549 1.383 0.026 0.636 O2 C3 #3 H4 6 1 5 0 109.398 108.577 0.821 0.011 0.781 C3 C4 #4 C5 1 1 20 0 106.717 108.659 -1.942 0.086 1.021 C3 C4 #4 O1 1 1 6 0 108.913 108.133 0.780 0.013 0.992 C3 C4 #4 H5 1 1 5 0 112.588 110.549 2.039 0.057 0.636 C5 C4 #4 O1 20 1 6 0 107.617 108.202 -0.585 0.010 1.293 C5 C4 #4 H5 20 1 5 0 113.726 111.000 2.726 0.113 0.706 O1 C4 #4 H5 6 1 5 0 107.108 108.577 -1.469 0.037 0.781 C1 C5 #5 C4 20 20 1 0 104.740 113.313 -8.573 0.857 0.502 C1 C5 #5 C6 20 20 20 4 90.142 90.294 -0.152 0.001 1.149 C1 C5 #5 H6 20 20 5 0 113.775 113.940 -0.165 0.000 0.564 C4 C5 #5 C6 1 20 20 0 124.196 113.313 10.883 1.204 0.502 C4 C5 #5 H6 1 20 5 0 111.270 114.057 -2.787 0.072 0.417 C6 C5 #5 H6 20 20 5 0 110.619 113.940 -3.321 0.139 0.564 C5 C6 #6 C7 20 20 3 4 86.958 88.961 -2.003 0.136 1.524 C5 C6 #6 N1 20 20 10 0 117.305 113.170 4.135 0.376 1.032 C5 C6 #6 H7 20 20 5 0 111.623 113.940 -2.317 0.067 0.564 C7 C6 #6 N1 3 20 10 0 119.912 113.988 5.924 0.749 1.016 C7 C6 #6 H7 3 20 5 0 108.722 112.989 -4.267 0.257 0.624 N1 C6 #6 H7 10 20 5 0 110.358 112.010 -1.652 0.040 0.663 C1 C7 #7 C6 20 3 20 4 91.339 94.800 -3.461 0.402 1.495 C1 C7 #7 O3 20 3 7 0 133.956 129.492 4.464 0.302 0.713 C6 C7 #7 O3 20 3 7 0 134.679 129.492 5.187 0.405 0.713 C9 C8 #8 N1 1 3 10 0 109.604 112.735 -3.131 0.216 0.984 C9 C8 #8 O4 1 3 7 0 123.671 124.410 -0.739 0.011 0.938 N1 C8 #8 O4 10 3 7 0 126.718 127.152 -0.434 0.004 0.907 C8 C9 #9 C10 3 1 1 0 104.356 107.517 -3.161 0.174 0.777 C8 C9 #9 H8 3 1 5 0 109.430 108.385 1.045 0.015 0.650 C8 C9 #9 H9 3 1 5 0 110.345 108.385 1.960 0.054 0.650 C10 C9 #9 H8 1 1 5 0 111.510 110.549 0.961 0.013 0.636 C10 C9 #9 H9 1 1 5 0 111.458 110.549 0.909 0.011 0.636 H8 C9 #9 H9 5 1 5 0 109.627 108.836 0.791 0.007 0.516 C9 C10 #10 C11 1 1 3 0 104.237 107.517 -3.280 0.188 0.777 C9 C10 #10 H10 1 1 5 0 111.562 110.549 1.013 0.014 0.636 C9 C10 #10 H11 1 1 5 0 111.435 110.549 0.886 0.011 0.636 C11 C10 #10 H10 3 1 5 0 110.383 108.385 1.998 0.056 0.650 C11 C10 #10 H11 3 1 5 0 109.431 108.385 1.046 0.015 0.650 H10 C10 #10 H11 5 1 5 0 109.671 108.836 0.835 0.008 0.516 C10 C11 #11 N1 1 3 10 0 109.684 112.735 -3.051 0.205 0.984 C10 C11 #11 O5 1 3 7 0 124.019 124.410 -0.391 0.003 0.938 N1 C11 #11 O5 10 3 7 0 126.290 127.152 -0.862 0.015 0.907 C6 N1 #12 C8 20 10 3 0 126.279 122.540 3.739 0.279 0.936 C6 N1 #12 C11 20 10 3 0 122.090 122.540 -0.450 0.004 0.936 C8 N1 #12 C11 3 10 3 0 111.595 120.274 -8.679 1.242 0.709 C4 O1 #13 H12 1 6 21 0 104.602 106.503 -1.901 0.064 0.793 C3 O2 #14 H13 1 6 21 0 106.766 106.503 0.263 0.001 0.793 TOTAL ANGLE STRAIN ENERGY = 9.9688 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C5 1 20 20 0 107.479 -5.834 0.013 -0.033 0.179 C5 C1 #1 C2 20 20 1 0 107.479 -5.834 0.034 -0.002 0.004 C2 C1 #1 C7 1 20 3 0 117.011 2.071 0.013 0.020 0.300 C7 C1 #1 C2 3 20 1 0 117.011 2.071 0.021 0.033 0.300 C2 C1 #1 H1 1 20 5 0 114.817 0.760 0.013 0.007 0.290 H1 C1 #1 C2 5 20 1 0 114.817 0.760 0.002 0.000 0.098 C5 C1 #1 C7 20 20 3 4 86.771 -2.190 0.034 -0.083 0.437 C7 C1 #1 C5 3 20 20 4 86.771 -2.190 0.021 -0.070 0.607 C5 C1 #1 H1 20 20 5 0 115.401 1.461 0.034 0.010 0.079 H1 C1 #1 C5 5 20 20 0 115.401 1.461 0.002 0.001 0.101 C7 C1 #1 H1 3 20 5 0 112.232 -0.757 0.021 0.002 -0.049 H1 C1 #1 C7 5 20 3 0 112.232 -0.757 0.002 -0.001 0.171 C1 C2 #2 C3 20 1 1 0 104.296 -4.363 0.013 -0.042 0.300 C3 C2 #2 C1 1 1 20 0 104.296 -4.363 0.014 -0.046 0.300 C1 C2 #2 H2 20 1 5 0 112.543 1.543 0.013 0.016 0.327 H2 C2 #2 C1 5 1 20 0 112.543 1.543 0.002 0.000 0.069 C1 C2 #2 H3 20 1 5 0 110.600 -0.400 0.013 -0.004 0.327 H3 C2 #2 C1 5 1 20 0 110.600 -0.400 0.004 0.000 0.069 C3 C2 #2 H2 1 1 5 0 111.748 1.199 0.014 0.010 0.227 H2 C2 #2 C3 5 1 1 0 111.748 1.199 0.002 0.000 0.070 C3 C2 #2 H3 1 1 5 0 110.694 0.145 0.014 0.001 0.227 H3 C2 #2 C3 5 1 1 0 110.694 0.145 0.004 0.000 0.070 H2 C2 #2 H3 5 1 5 0 107.023 -1.813 0.002 -0.001 0.115 H3 C2 #2 H2 5 1 5 0 107.023 -1.813 0.004 -0.002 0.115 C2 C3 #3 C4 1 1 1 0 104.142 -5.466 0.014 -0.040 0.206 C4 C3 #3 C2 1 1 1 0 104.142 -5.466 0.031 -0.087 0.206 C2 C3 #3 O2 1 1 6 0 110.780 2.647 0.014 0.016 0.173 O2 C3 #3 C2 6 1 1 0 110.780 2.647 0.007 0.019 0.417 C2 C3 #3 H4 1 1 5 0 110.769 0.220 0.014 0.002 0.227 H4 C3 #3 C2 5 1 1 0 110.769 0.220 -0.002 0.000 0.070 C4 C3 #3 O2 1 1 6 0 109.738 1.605 0.031 0.022 0.173 O2 C3 #3 C4 6 1 1 0 109.738 1.605 0.007 0.012 0.417 C4 C3 #3 H4 1 1 5 0 111.932 1.383 0.031 0.024 0.227 H4 C3 #3 C4 5 1 1 0 111.932 1.383 -0.002 0.000 0.070 O2 C3 #3 H4 6 1 5 0 109.398 0.821 0.007 0.006 0.436 H4 C3 #3 O2 5 1 6 0 109.398 0.821 -0.002 0.000 0.013 C3 C4 #4 C5 1 1 20 0 106.717 -1.942 0.031 -0.045 0.300 C5 C4 #4 C3 20 1 1 0 106.717 -1.942 0.027 -0.039 0.300 C3 C4 #4 O1 1 1 6 0 108.913 0.780 0.031 0.010 0.173 O1 C4 #4 C3 6 1 1 0 108.913 0.780 0.015 0.012 0.417 C3 C4 #4 H5 1 1 5 0 112.588 2.039 0.031 0.036 0.227 H5 C4 #4 C3 5 1 1 0 112.588 2.039 0.000 0.000 0.070 C5 C4 #4 O1 20 1 6 0 107.617 -0.585 0.027 -0.012 0.300 O1 C4 #4 C5 6 1 20 0 107.617 -0.585 0.015 -0.006 0.300 C5 C4 #4 H5 20 1 5 0 113.726 2.726 0.027 0.060 0.327 H5 C4 #4 C5 5 1 20 0 113.726 2.726 0.000 0.000 0.069 O1 C4 #4 H5 6 1 5 0 107.108 -1.469 0.015 -0.024 0.436 H5 C4 #4 O1 5 1 6 0 107.108 -1.469 0.000 0.000 0.013 C1 C5 #5 C4 20 20 1 0 104.740 -8.573 0.034 -0.003 0.004 C4 C5 #5 C1 1 20 20 0 104.740 -8.573 0.027 -0.103 0.179 C1 C5 #5 C6 20 20 20 4 90.142 -0.152 0.034 -0.004 0.283 C6 C5 #5 C1 20 20 20 4 90.142 -0.152 0.038 -0.004 0.283 C1 C5 #5 H6 20 20 5 0 113.775 -0.165 0.034 -0.001 0.079 H6 C5 #5 C1 5 20 20 0 113.775 -0.165 0.006 0.000 0.101 C4 C5 #5 C6 1 20 20 0 124.196 10.883 0.027 0.131 0.179 C6 C5 #5 C4 20 20 1 0 124.196 10.883 0.038 0.004 0.004 C4 C5 #5 H6 1 20 5 0 111.270 -2.787 0.027 -0.054 0.290 H6 C5 #5 C4 5 20 1 0 111.270 -2.787 0.006 -0.004 0.098 C6 C5 #5 H6 20 20 5 0 110.619 -3.321 0.038 -0.025 0.079 H6 C5 #5 C6 5 20 20 0 110.619 -3.321 0.006 -0.005 0.101 C5 C6 #6 C7 20 20 3 4 86.958 -2.003 0.038 -0.084 0.437 C7 C6 #6 C5 3 20 20 4 86.958 -2.003 0.012 -0.036 0.607 C5 C6 #6 N1 20 20 10 0 117.305 4.135 0.038 0.119 0.300 N1 C6 #6 C5 10 20 20 0 117.305 4.135 0.015 0.046 0.300 C5 C6 #6 H7 20 20 5 0 111.623 -2.317 0.038 -0.018 0.079 H7 C6 #6 C5 5 20 20 0 111.623 -2.317 0.008 -0.004 0.101 C7 C6 #6 N1 3 20 10 0 119.912 5.924 0.012 0.052 0.300 N1 C6 #6 C7 10 20 3 0 119.912 5.924 0.015 0.066 0.300 C7 C6 #6 H7 3 20 5 0 108.722 -4.267 0.012 0.006 -0.049 H7 C6 #6 C7 5 20 3 0 108.722 -4.267 0.008 -0.014 0.171 N1 C6 #6 H7 10 20 5 0 110.358 -1.652 0.015 -0.019 0.300 H7 C6 #6 N1 5 20 10 0 110.358 -1.652 0.008 -0.003 0.100 C1 C7 #7 C6 20 3 20 4 91.339 -3.461 0.021 -0.097 0.536 C6 C7 #7 C1 20 3 20 4 91.339 -3.461 0.012 -0.054 0.536 C1 C7 #7 O3 20 3 7 0 133.956 4.464 0.021 -0.042 -0.181 O3 C7 #7 C1 7 3 20 0 133.956 4.464 -0.010 -0.097 0.865 C6 C7 #7 O3 20 3 7 0 134.679 5.187 0.012 -0.027 -0.181 O3 C7 #7 C6 7 3 20 0 134.679 5.187 -0.010 -0.113 0.865 C9 C8 #8 N1 1 3 10 0 109.604 -3.131 0.006 -0.011 0.223 N1 C8 #8 C9 10 3 1 0 109.604 -3.131 -0.004 0.024 0.732 C9 C8 #8 O4 1 3 7 0 123.671 -0.739 0.006 -0.002 0.154 O4 C8 #8 C9 7 3 1 0 123.671 -0.739 -0.001 0.002 0.856 N1 C8 #8 O4 10 3 7 0 126.718 -0.434 -0.004 0.002 0.353 O4 C8 #8 N1 7 3 10 0 126.718 -0.434 -0.001 0.001 0.771 C8 C9 #9 C10 3 1 1 0 104.356 -3.161 0.006 -0.005 0.092 C10 C9 #9 C8 1 1 3 0 104.356 -3.161 0.005 -0.009 0.211 C8 C9 #9 H8 3 1 5 0 109.430 1.045 0.006 0.003 0.157 H8 C9 #9 C8 5 1 3 0 109.430 1.045 0.001 0.000 0.115 C8 C9 #9 H9 3 1 5 0 110.345 1.960 0.006 0.005 0.157 H9 C9 #9 C8 5 1 3 0 110.345 1.960 0.001 0.000 0.115 C10 C9 #9 H8 1 1 5 0 111.510 0.961 0.005 0.003 0.227 H8 C9 #9 C10 5 1 1 0 111.510 0.961 0.001 0.000 0.070 C10 C9 #9 H9 1 1 5 0 111.458 0.909 0.005 0.003 0.227 H9 C9 #9 C10 5 1 1 0 111.458 0.909 0.001 0.000 0.070 H8 C9 #9 H9 5 1 5 0 109.627 0.791 0.001 0.000 0.115 H9 C9 #9 H8 5 1 5 0 109.627 0.791 0.001 0.000 0.115 C9 C10 #10 C11 1 1 3 0 104.237 -3.280 0.005 -0.009 0.211 C11 C10 #10 C9 3 1 1 0 104.237 -3.280 0.006 -0.004 0.092 C9 C10 #10 H10 1 1 5 0 111.562 1.013 0.005 0.003 0.227 H10 C10 #10 C9 5 1 1 0 111.562 1.013 0.000 0.000 0.070 C9 C10 #10 H11 1 1 5 0 111.435 0.886 0.005 0.003 0.227 H11 C10 #10 C9 5 1 1 0 111.435 0.886 0.001 0.000 0.070 C11 C10 #10 H10 3 1 5 0 110.383 1.998 0.006 0.004 0.157 H10 C10 #10 C11 5 1 3 0 110.383 1.998 0.000 0.000 0.115 C11 C10 #10 H11 3 1 5 0 109.431 1.046 0.006 0.002 0.157 H11 C10 #10 C11 5 1 3 0 109.431 1.046 0.001 0.000 0.115 H10 C10 #10 H11 5 1 5 0 109.671 0.835 0.000 0.000 0.115 H11 C10 #10 H10 5 1 5 0 109.671 0.835 0.001 0.000 0.115 C10 C11 #11 N1 1 3 10 0 109.684 -3.051 0.006 -0.009 0.223 N1 C11 #11 C10 10 3 1 0 109.684 -3.051 -0.001 0.008 0.732 C10 C11 #11 O5 1 3 7 0 124.019 -0.391 0.006 -0.001 0.154 O5 C11 #11 C10 7 3 1 0 124.019 -0.391 0.000 0.000 0.856 N1 C11 #11 O5 10 3 7 0 126.290 -0.862 -0.001 0.001 0.353 O5 C11 #11 N1 7 3 10 0 126.290 -0.862 0.000 0.000 0.771 C6 N1 #12 C8 20 10 3 0 126.279 3.739 0.015 0.042 0.300 C8 N1 #12 C6 3 10 20 0 126.279 3.739 -0.004 -0.012 0.300 C6 N1 #12 C11 20 10 3 0 122.090 -0.450 0.015 -0.005 0.300 C11 N1 #12 C6 3 10 20 0 122.090 -0.450 -0.001 0.000 0.300 C8 N1 #12 C11 3 10 3 0 111.595 -8.679 -0.004 -0.020 -0.219 C11 N1 #12 C8 3 10 3 0 111.595 -8.679 -0.001 -0.006 -0.219 C4 O1 #13 H12 1 6 21 0 104.602 -1.901 0.015 -0.018 0.256 H12 O1 #13 C4 21 6 1 0 104.602 -1.901 0.010 -0.007 0.143 C3 O2 #14 H13 1 6 21 0 106.766 0.263 0.007 0.001 0.256 H13 O2 #14 C3 21 6 1 0 106.766 0.263 0.003 0.000 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6138 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C7 C6 O3 #15 20 3 20 7 -1.251 0.005 0.151 C1 C7 O3 C6 #6 20 3 7 20 1.738 0.010 0.151 C6 C7 O3 C1 #1 20 3 7 20 -1.760 0.010 0.151 C9 C8 N1 O4 #16 1 3 10 7 -0.741 0.002 0.129 C9 C8 O4 N1 #12 1 3 7 10 0.839 0.002 0.129 N1 C8 O4 C9 #9 10 3 7 1 -0.871 0.002 0.129 C10 C11 N1 O5 #17 1 3 10 7 0.781 0.002 0.129 C10 C11 O5 N1 #12 1 3 7 10 -0.887 0.002 0.129 N1 C11 O5 C10 #10 10 3 7 1 0.912 0.002 0.129 C6 N1 C8 C11 #11 20 10 3 3 2.013 -0.002 -0.020 C6 N1 C11 C8 #8 20 10 3 3 -1.915 -0.002 -0.020 C8 N1 C11 C6 #6 3 10 3 20 1.745 -0.001 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0327 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 20 1 1 1 5 -35.794 0.433 0.200 -0.800 1.500 C1 C2 #2 C3 #3 O2 20 1 1 6 0 -153.706 0.121 0.000 0.000 0.300 C1 C2 #2 C3 #3 H4 20 1 1 5 0 84.704 0.109 0.000 0.000 0.300 C1 C5 #5 C4 #4 C3 20 20 1 1 5 -14.243 0.304 0.000 0.000 0.350 C1 C5 #5 C4 #4 O1 20 20 1 6 0 102.530 0.282 0.000 0.000 0.350 C1 C5 #5 C4 #4 H5 20 20 1 5 0 -138.999 0.279 0.000 0.000 0.361 C1 C5 #5 C6 #6 C7 20 20 20 3 4 16.415 0.000 0.000 0.000 0.000 C1 C5 #5 C6 #6 N1 20 20 20 10 0 138.728 0.156 0.000 0.000 0.200 C1 C5 #5 C6 #6 H7 20 20 20 5 0 -92.532 0.147 -0.057 0.000 0.307 C1 C7 #7 C6 #6 C5 20 3 20 20 4 -16.523 -0.247 0.000 0.000 -0.300 C1 C7 #7 C6 #6 N1 20 3 20 10 0 -136.484 -0.248 0.000 0.000 -0.300 C1 C7 #7 C6 #6 H7 20 3 20 5 0 95.293 0.054 0.000 0.000 0.085 C2 C1 #1 C5 #5 C4 1 20 20 1 5 -8.072 0.226 0.000 0.000 0.236 C2 C1 #1 C5 #5 C6 1 20 20 20 0 -133.649 0.080 -0.063 -0.064 0.140 C2 C1 #1 C5 #5 H6 1 20 20 5 0 113.650 0.426 0.067 0.081 0.347 C2 C1 #1 C7 #7 C6 1 20 3 20 0 124.561 -0.296 0.000 0.000 -0.300 C2 C1 #1 C7 #7 O3 1 20 3 7 0 -57.177 0.285 0.000 0.400 0.400 C2 C3 #3 C4 #4 C5 1 1 1 20 5 31.274 0.670 0.200 -0.800 1.500 C2 C3 #3 C4 #4 O1 1 1 1 6 0 -84.635 1.538 -0.688 1.757 0.477 C2 C3 #3 C4 #4 H5 1 1 1 5 0 156.722 0.014 0.639 -0.630 0.264 C2 C3 #3 O2 #14 H13 1 1 6 21 0 -67.458 0.239 0.000 0.270 0.237 C3 C2 #2 C1 #1 C5 1 1 20 20 5 27.368 0.199 0.000 0.000 0.350 C3 C2 #2 C1 #1 C7 1 1 20 3 0 -68.040 0.015 0.000 0.000 0.350 C3 C2 #2 C1 #1 H1 1 1 20 5 0 157.242 0.110 0.000 0.000 0.350 C3 C4 #4 C5 #5 C6 1 1 20 20 0 86.236 0.141 0.000 0.000 0.350 C3 C4 #4 C5 #5 H6 1 1 20 5 0 -137.594 0.281 0.000 0.000 0.350 C3 C4 #4 O1 #13 H12 1 1 6 21 0 -32.708 0.181 0.000 0.270 0.237 C4 C3 #3 C2 #2 H2 1 1 1 5 0 -157.637 0.013 0.639 -0.630 0.264 C4 C3 #3 C2 #2 H3 1 1 1 5 0 83.179 -0.178 0.639 -0.630 0.264 C4 C3 #3 O2 #14 H13 1 1 6 21 0 178.098 0.001 0.000 0.270 0.237 C4 C5 #5 C1 #1 C7 1 20 20 3 0 109.260 0.185 0.000 0.000 0.200 C4 C5 #5 C1 #1 H1 1 20 20 5 0 -137.616 0.324 0.067 0.081 0.347 C4 C5 #5 C6 #6 C7 1 20 20 3 0 -91.602 0.108 0.000 0.000 0.200 C4 C5 #5 C6 #6 N1 1 20 20 10 0 30.711 0.096 0.000 0.000 0.200 C4 C5 #5 C6 #6 H7 1 20 20 5 0 159.451 0.103 0.067 0.081 0.347 C5 C1 #1 C2 #2 H2 20 20 1 5 0 148.685 0.193 0.000 0.000 0.361 C5 C1 #1 C2 #2 H3 20 20 1 5 0 -91.668 0.196 0.000 0.000 0.361 C5 C1 #1 C7 #7 C6 20 20 3 20 4 16.567 -0.247 0.000 0.000 -0.300 C5 C1 #1 C7 #7 O3 20 20 3 7 0 -165.171 0.000 0.000 0.000 0.000 C5 C4 #4 C3 #3 O2 20 1 1 6 0 149.901 0.151 0.000 0.000 0.300 C5 C4 #4 C3 #3 H4 20 1 1 5 0 -88.440 0.138 0.000 0.000 0.300 C5 C4 #4 O1 #13 H12 20 1 6 21 0 -148.038 0.110 0.000 0.000 0.200 C5 C6 #6 C7 #7 O3 20 20 3 7 0 165.237 0.000 0.000 0.000 0.000 C5 C6 #6 N1 #12 C8 20 20 10 3 0 -76.766 0.000 0.000 0.000 0.000 C5 C6 #6 N1 #12 C11 20 20 10 3 0 105.611 0.000 0.000 0.000 0.000 C6 C5 #5 C1 #1 C7 20 20 20 3 4 -16.317 0.000 0.000 0.000 0.000 C6 C5 #5 C1 #1 H1 20 20 20 5 0 96.807 0.182 -0.057 0.000 0.307 C6 C5 #5 C4 #4 O1 20 20 1 6 0 -156.991 0.112 0.000 0.000 0.350 C6 C5 #5 C4 #4 H5 20 20 1 5 0 -38.520 0.103 0.000 0.000 0.361 C6 C7 #7 C1 #1 H1 20 3 20 5 0 -99.606 0.063 0.000 0.000 0.085 C6 N1 #12 C8 #8 C9 20 10 3 1 0 -174.571 0.054 0.000 6.000 0.000 C6 N1 #12 C8 #8 O4 20 10 3 7 0 6.354 0.073 0.000 6.000 0.000 C6 N1 #12 C11 #11 C10 20 10 3 1 0 179.513 0.000 0.000 6.000 0.000 C6 N1 #12 C11 #11 O5 20 10 3 7 0 -1.455 0.004 0.000 6.000 0.000 C7 C1 #1 C2 #2 H2 3 20 1 5 0 53.277 0.011 0.000 0.000 0.350 C7 C1 #1 C2 #2 H3 3 20 1 5 0 172.924 0.012 0.000 0.000 0.350 C7 C1 #1 C5 #5 H6 3 20 20 5 0 -129.018 0.078 0.000 0.000 0.083 C7 C6 #6 C5 #5 H6 3 20 20 5 0 131.989 0.075 0.000 0.000 0.083 C7 C6 #6 N1 #12 C8 3 20 10 3 0 26.420 0.000 0.000 0.000 0.000 C7 C6 #6 N1 #12 C11 3 20 10 3 0 -151.204 0.000 0.000 0.000 0.000 C8 C9 #9 C10 #10 C11 3 1 1 3 5 7.026 1.637 0.200 -0.800 1.500 C8 C9 #9 C10 #10 H10 3 1 1 5 0 126.144 -0.015 -0.256 0.058 0.000 C8 C9 #9 C10 #10 H11 3 1 1 5 0 -110.900 -0.032 -0.256 0.058 0.000 C8 N1 #12 C6 #6 H7 3 10 20 5 0 153.896 0.000 0.000 0.000 0.000 C8 N1 #12 C11 #11 C10 3 10 3 1 5 1.573 0.005 0.000 6.000 0.000 C8 N1 #12 C11 #11 O5 3 10 3 7 0 -179.395 0.000 0.776 -0.585 -0.145 C9 C8 #8 N1 #12 C11 1 3 10 3 5 3.264 0.019 0.000 6.000 0.000 C9 C10 #10 C11 #11 N1 1 1 3 10 5 -5.567 0.000 0.000 0.000 0.000 C9 C10 #10 C11 #11 O5 1 1 3 7 0 175.375 0.007 0.825 0.139 0.325 C10 C9 #9 C8 #8 N1 1 1 3 10 5 -6.554 0.000 0.000 0.000 0.000 C10 C9 #9 C8 #8 O4 1 1 3 7 0 172.556 0.018 0.825 0.139 0.325 C11 C10 #10 C9 #9 H8 3 1 1 5 0 -111.005 -0.032 -0.256 0.058 0.000 C11 C10 #10 C9 #9 H9 3 1 1 5 0 126.117 -0.015 -0.256 0.058 0.000 C11 N1 #12 C6 #6 H7 3 10 20 5 0 -23.727 0.000 0.000 0.000 0.000 C11 N1 #12 C8 #8 O4 3 10 3 7 0 -175.811 -0.004 0.776 -0.585 -0.145 N1 C6 #6 C5 #5 H6 10 20 20 5 0 -105.698 0.173 0.000 0.000 0.200 N1 C6 #6 C7 #7 O3 10 20 3 7 0 45.276 0.258 0.000 0.400 0.400 N1 C8 #8 C9 #9 H8 10 3 1 5 0 112.894 0.546 -0.412 0.693 0.087 N1 C8 #8 C9 #9 H9 10 3 1 5 0 -126.398 0.450 -0.412 0.693 0.087 N1 C11 #11 C10 #10 H10 10 3 1 5 0 -125.484 0.458 -0.412 0.693 0.087 N1 C11 #11 C10 #10 H11 10 3 1 5 0 113.728 0.542 -0.412 0.693 0.087 O1 C4 #4 C3 #3 O2 6 1 1 6 0 33.992 1.191 0.408 1.397 0.961 O1 C4 #4 C3 #3 H4 6 1 1 5 0 155.651 0.252 -0.654 1.072 0.279 O1 C4 #4 C5 #5 H6 6 1 20 5 0 -20.820 0.256 0.000 0.000 0.350 O2 C3 #3 C2 #2 H2 6 1 1 5 0 84.451 0.803 -0.654 1.072 0.279 O2 C3 #3 C2 #2 H3 6 1 1 5 0 -34.733 -0.142 -0.654 1.072 0.279 O2 C3 #3 C4 #4 H5 6 1 1 5 0 -84.651 0.806 -0.654 1.072 0.279 O3 C7 #7 C1 #1 H1 7 3 20 5 0 78.656 -0.029 0.000 0.000 -0.131 O3 C7 #7 C6 #6 H7 7 3 20 5 0 -82.947 -0.042 0.000 0.000 -0.131 O4 C8 #8 C9 #9 H8 7 3 1 5 0 -67.997 -0.743 0.659 -1.407 0.308 O4 C8 #8 C9 #9 H9 7 3 1 5 0 52.712 -0.350 0.659 -1.407 0.308 O5 C11 #11 C10 #10 H10 7 3 1 5 0 55.458 -0.434 0.659 -1.407 0.308 O5 C11 #11 C10 #10 H11 7 3 1 5 0 -65.330 -0.689 0.659 -1.407 0.308 H1 C1 #1 C2 #2 H2 5 20 1 5 0 -81.441 0.097 0.000 0.000 0.344 H1 C1 #1 C2 #2 H3 5 20 1 5 0 38.205 0.100 0.000 0.000 0.344 H1 C1 #1 C5 #5 H6 5 20 20 5 0 -15.893 0.355 0.000 0.000 0.424 H2 C2 #2 C3 #3 H4 5 1 1 5 0 -37.139 -0.150 0.284 -1.386 0.314 H3 C2 #2 C3 #3 H4 5 1 1 5 0 -156.323 -0.106 0.284 -1.386 0.314 H4 C3 #3 C4 #4 H5 5 1 1 5 0 37.008 -0.146 0.284 -1.386 0.314 H4 C3 #3 O2 #14 H13 5 1 6 21 0 54.934 0.290 0.596 -0.276 0.346 H5 C4 #4 C5 #5 H6 5 1 20 5 0 97.651 0.239 0.000 0.000 0.344 H5 C4 #4 O1 #13 H12 5 1 6 21 0 89.316 0.192 0.596 -0.276 0.346 H6 C5 #5 C6 #6 H7 5 20 20 5 0 23.042 0.288 0.000 0.000 0.424 H8 C9 #9 C10 #10 H10 5 1 1 5 0 8.114 0.555 0.284 -1.386 0.314 H8 C9 #9 C10 #10 H11 5 1 1 5 0 131.069 -0.451 0.284 -1.386 0.314 H9 C9 #9 C10 #10 H10 5 1 1 5 0 -114.764 -0.752 0.284 -1.386 0.314 H9 C9 #9 C10 #10 H11 5 1 1 5 0 8.191 0.554 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 13.4199 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -40.018 10.388 39.302 -28.914 -51.420 1.014 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 C2 #2 3.427 0.042 0.377 -0.335 0.000 3.938 0.068 C6 #6 C3 #3 3.425 0.043 0.379 -0.336 5.578 3.938 0.068 C7 #7 C3 #3 3.050 0.734 1.471 -0.737 10.437 3.961 0.068 C7 #7 C4 #4 3.094 0.595 1.268 -0.673 10.293 3.961 0.068 C8 #8 C1 #1 4.085 -0.065 0.046 -0.111 2.422 3.961 0.068 C8 #8 C3 #3 3.853 -0.066 0.096 -0.162 13.553 3.961 0.068 C8 #8 C4 #4 3.438 0.048 0.388 -0.341 15.167 3.961 0.068 C8 #8 C5 #5 3.379 0.094 0.475 -0.381 0.000 3.961 0.068 C8 #8 C7 #7 3.106 0.611 1.292 -0.681 20.833 3.984 0.068 C9 #9 C6 #6 3.772 -0.063 0.117 -0.180 1.105 3.938 0.068 C9 #9 C7 #7 4.531 -0.044 0.012 -0.056 2.052 3.961 0.068 C10 #10 C6 #6 3.754 -0.061 0.124 -0.185 1.110 3.938 0.068 C11 #11 C4 #4 4.170 -0.062 0.035 -0.097 12.537 3.961 0.068 C11 #11 C5 #5 3.555 -0.014 0.261 -0.274 0.000 3.961 0.068 C11 #11 C7 #7 3.826 -0.063 0.113 -0.176 16.963 3.984 0.068 N1 #12 C1 #1 3.498 -0.008 0.282 -0.290 -1.283 3.914 0.070 N1 #12 C2 #2 4.418 -0.049 0.014 -0.063 0.000 3.914 0.070 N1 #12 C3 #3 3.946 -0.070 0.063 -0.133 -8.028 3.914 0.070 N1 #12 C4 #4 3.174 0.326 0.872 -0.545 -7.463 3.914 0.070 O1 #13 C1 #1 3.258 0.059 0.411 -0.352 -2.714 3.771 0.068 O1 #13 C2 #2 3.047 0.338 0.881 -0.542 0.000 3.771 0.068 O1 #13 C6 #6 3.857 -0.066 0.051 -0.117 -12.051 3.771 0.068 O1 #13 C7 #7 4.286 -0.047 0.014 -0.061 -24.165 3.799 0.067 O2 #14 C1 #1 3.635 -0.064 0.108 -0.173 -2.436 3.771 0.068 O2 #14 C5 #5 3.661 -0.066 0.099 -0.165 0.000 3.771 0.068 O2 #14 O1 #13 2.607 1.600 2.742 -1.142 43.350 3.558 0.076 O3 #15 C2 #2 3.287 0.024 0.337 -0.313 0.000 3.747 0.067 O3 #15 C3 #3 3.765 -0.066 0.063 -0.129 -13.892 3.747 0.067 O3 #15 C4 #4 4.122 -0.052 0.019 -0.071 -12.703 3.747 0.067 O3 #15 C5 #5 3.336 -0.002 0.282 -0.284 0.000 3.747 0.067 O3 #15 C8 #8 3.440 -0.030 0.211 -0.241 -30.859 3.776 0.066 O3 #15 N1 #12 3.256 0.028 0.359 -0.331 14.814 3.717 0.070 O4 #16 C1 #1 3.870 -0.064 0.044 -0.108 -2.559 3.747 0.067 O4 #16 C2 #2 4.044 -0.056 0.025 -0.081 0.000 3.747 0.067 O4 #16 C3 #3 3.199 0.090 0.463 -0.372 -16.313 3.747 0.067 O4 #16 C4 #4 3.280 0.028 0.345 -0.316 -15.915 3.747 0.067 O4 #16 C5 #5 3.511 -0.052 0.151 -0.204 0.000 3.747 0.067 O4 #16 C6 #6 2.975 0.450 1.045 -0.595 -13.048 3.747 0.067 O4 #16 C7 #7 2.983 0.482 1.088 -0.606 -28.959 3.776 0.066 O4 #16 C10 #10 3.555 -0.058 0.129 -0.188 -2.402 3.747 0.067 O4 #16 C11 #11 3.436 -0.029 0.214 -0.243 -23.172 3.776 0.066 O4 #16 O3 #15 3.136 -0.016 0.292 -0.308 33.860 3.493 0.076 O5 #17 C5 #5 3.863 -0.064 0.045 -0.109 0.000 3.747 0.067 O5 #17 C6 #6 2.884 0.724 1.449 -0.725 -13.449 3.747 0.067 O5 #17 C7 #7 4.335 -0.042 0.011 -0.053 -20.030 3.776 0.066 O5 #17 C8 #8 3.436 -0.029 0.214 -0.243 -23.171 3.776 0.066 O5 #17 C9 #9 3.558 -0.059 0.128 -0.187 -2.400 3.747 0.067 H1 #18 C3 #3 3.376 -0.022 0.063 -0.085 0.000 3.599 0.028 H1 #18 C4 #4 3.345 -0.020 0.071 -0.091 0.000 3.599 0.028 H1 #18 C6 #6 2.816 0.240 0.515 -0.276 0.000 3.599 0.028 H1 #18 O3 #15 3.052 -0.026 0.089 -0.116 0.000 3.280 0.036 H2 #19 C4 #4 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028 H2 #19 C5 #5 3.405 -0.024 0.057 -0.081 0.000 3.599 0.028 H2 #19 C7 #7 2.870 0.202 0.456 -0.254 0.000 3.633 0.027 H2 #19 O2 #14 2.910 0.015 0.183 -0.168 0.000 3.325 0.035 H2 #19 O3 #15 3.131 -0.033 0.065 -0.098 0.000 3.280 0.036 H2 #19 H1 #18 2.730 -0.013 0.062 -0.075 0.000 2.970 0.022 H3 #20 C4 #4 2.853 0.194 0.448 -0.253 0.000 3.599 0.028 H3 #20 C5 #5 2.997 0.075 0.260 -0.185 0.000 3.599 0.028 H3 #20 C7 #7 3.546 -0.027 0.037 -0.064 0.000 3.633 0.027 H3 #20 O1 #13 2.953 0.001 0.154 -0.153 0.000 3.325 0.035 H3 #20 O2 #14 2.533 0.446 0.857 -0.412 0.000 3.325 0.035 H3 #20 H1 #18 2.453 0.069 0.219 -0.149 0.000 2.970 0.022 H4 #21 C1 #1 2.853 0.195 0.448 -0.253 0.000 3.599 0.028 H4 #21 C5 #5 2.965 0.096 0.293 -0.198 0.000 3.599 0.028 H4 #21 C6 #6 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H4 #21 C7 #7 2.946 0.128 0.343 -0.214 0.000 3.633 0.027 H4 #21 C8 #8 3.272 -0.007 0.101 -0.109 0.000 3.633 0.027 H4 #21 N1 #12 3.694 -0.028 0.019 -0.047 0.000 3.563 0.030 H4 #21 O1 #13 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035 H4 #21 O3 #15 3.381 -0.035 0.025 -0.059 0.000 3.280 0.036 H4 #21 O4 #16 2.370 0.894 1.485 -0.591 0.000 3.280 0.036 H4 #21 H2 #19 2.404 0.104 0.274 -0.170 0.000 2.970 0.022 H4 #21 H3 #20 3.047 -0.021 0.015 -0.036 0.000 2.970 0.022 H5 #22 C1 #1 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028 H5 #22 C2 #2 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H5 #22 C6 #6 2.961 0.098 0.297 -0.199 0.000 3.599 0.028 H5 #22 C7 #7 3.593 -0.027 0.032 -0.059 0.000 3.633 0.027 H5 #22 C8 #8 2.899 0.171 0.409 -0.238 0.000 3.633 0.027 H5 #22 C11 #11 3.703 -0.027 0.021 -0.048 0.000 3.633 0.027 H5 #22 N1 #12 2.860 0.166 0.414 -0.247 0.000 3.563 0.030 H5 #22 O2 #14 2.918 0.012 0.177 -0.165 0.000 3.325 0.035 H5 #22 O4 #16 2.881 0.012 0.180 -0.168 0.000 3.280 0.036 H5 #22 H4 #21 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H6 #23 C2 #2 3.212 -0.002 0.116 -0.118 0.000 3.599 0.028 H6 #23 C3 #3 3.328 -0.019 0.075 -0.094 0.000 3.599 0.028 H6 #23 C7 #7 3.007 0.085 0.273 -0.188 0.000 3.633 0.027 H6 #23 C11 #11 3.853 -0.024 0.013 -0.037 0.000 3.633 0.027 H6 #23 N1 #12 3.223 -0.010 0.104 -0.114 0.000 3.563 0.030 H6 #23 O1 #13 2.425 0.779 1.322 -0.543 0.000 3.325 0.035 H6 #23 H1 #18 2.488 0.050 0.186 -0.136 0.000 2.970 0.022 H6 #23 H5 #22 2.817 -0.019 0.042 -0.061 0.000 2.970 0.022 H7 #24 C1 #1 2.742 0.354 0.681 -0.327 0.000 3.599 0.028 H7 #24 C4 #4 3.617 -0.028 0.026 -0.054 0.000 3.599 0.028 H7 #24 C8 #8 3.376 -0.019 0.069 -0.089 0.000 3.633 0.027 H7 #24 C11 #11 2.622 0.688 1.140 -0.452 0.000 3.633 0.027 H7 #24 O3 #15 3.026 -0.023 0.100 -0.122 0.000 3.280 0.036 H7 #24 O5 #17 2.560 0.321 0.681 -0.361 0.000 3.280 0.036 H7 #24 H1 #18 2.947 -0.022 0.024 -0.045 0.000 2.970 0.022 H7 #24 H6 #23 2.392 0.114 0.290 -0.176 0.000 2.970 0.022 H8 #25 C11 #11 3.068 0.052 0.217 -0.165 0.000 3.633 0.027 H8 #25 N1 #12 3.022 0.049 0.223 -0.173 0.000 3.563 0.030 H8 #25 O4 #16 2.785 0.058 0.268 -0.209 0.000 3.280 0.036 H9 #26 C11 #11 3.176 0.013 0.145 -0.132 0.000 3.633 0.027 H9 #26 N1 #12 3.119 0.013 0.154 -0.141 0.000 3.563 0.030 H9 #26 O4 #16 2.711 0.115 0.364 -0.249 0.000 3.280 0.036 H10 #27 C8 #8 3.180 0.012 0.143 -0.131 0.000 3.633 0.027 H10 #27 N1 #12 3.116 0.013 0.156 -0.142 0.000 3.563 0.030 H10 #27 O5 #17 2.732 0.097 0.334 -0.237 0.000 3.280 0.036 H10 #27 H8 #25 2.321 0.188 0.402 -0.214 0.000 2.970 0.022 H10 #27 H9 #26 2.880 -0.021 0.032 -0.053 0.000 2.970 0.022 H11 #28 C8 #8 3.069 0.051 0.216 -0.165 0.000 3.633 0.027 H11 #28 N1 #12 3.031 0.045 0.216 -0.170 0.000 3.563 0.030 H11 #28 O5 #17 2.774 0.065 0.280 -0.215 0.000 3.280 0.036 H11 #28 H8 #25 2.965 -0.022 0.022 -0.044 0.000 2.970 0.022 H11 #28 H9 #26 2.318 0.192 0.407 -0.216 0.000 2.970 0.022 H12 #29 C2 #2 3.122 -0.030 0.061 -0.091 0.000 3.276 0.033 H12 #29 C3 #3 2.333 0.966 1.559 -0.593 11.706 3.276 0.033 H12 #29 C5 #5 3.159 -0.031 0.052 -0.084 0.000 3.276 0.033 H12 #29 O2 #14 1.967 0.120 0.285 -0.165 -44.784 2.469 0.019 H12 #29 H3 #20 2.914 -0.020 0.012 -0.032 0.000 2.792 0.021 H12 #29 H5 #22 2.445 0.009 0.109 -0.100 0.000 2.792 0.021 H13 #30 C2 #2 2.631 0.183 0.458 -0.274 0.000 3.276 0.033 H13 #30 C4 #4 3.260 -0.033 0.035 -0.068 8.428 3.276 0.033 H13 #30 H2 #19 2.737 -0.021 0.027 -0.048 0.000 2.792 0.021 H13 #30 H3 #20 2.760 -0.021 0.024 -0.046 0.000 2.792 0.021 H13 #30 H4 #21 2.260 0.102 0.269 -0.167 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5,5-DICHLORO-4-CHLOROIMINO-6-HYDROXY-5,6-DIHYDRO-1-METHYLPY 981051413 New Structure Name/Conformational Index: FEVNUP RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 8 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL N1 #4 NC=O C1 #5 CR C2 #6 CONN O1 #7 O=CN N2 #8 NC=O C3 #9 C=N N3 #10 N=C C4 #11 CR C5 #12 CR O2 #13 OR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HNCO H5 #18 HC H6 #19 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 N1 #4 10 C1 #5 1 C2 #6 3 O1 #7 7 N2 #8 10 C3 #9 3 N3 #10 9 C4 #11 1 C5 #12 1 O2 #13 6 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 28 H5 #18 5 H6 #19 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 O1 #7 0.000 N2 #8 0.000 C3 #9 0.000 N3 #10 0.000 C4 #11 0.000 C5 #12 0.000 O2 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 0.002 CL2 #2 -0.290 CL3 #3 -0.290 N1 #4 -0.660 C1 #5 0.300 C2 #6 0.690 O1 #7 -0.570 N2 #8 -0.490 C3 #9 0.449 N3 #10 -0.452 C4 #11 0.641 C5 #12 0.580 O2 #13 -0.680 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.370 H5 #18 0.000 H6 #19 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -29.92780 Bond Stretching 1.26085 Angle Bending 8.11784 Out-of-Plane Bending -0.40711 Stretch-Bend 0.63876 Bond Torsion Rotatable Bonds -0.55023 Ring Bonds 3.78715 Total Torsion 3.23692 Nonbonded vdW Repulsion 44.09320 vdW Attraction -25.17952 Net vdW 18.91368 Electrostatic -61.68874 RMS gradient = 2.72E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 N3 #10 12 9 0 1.736 1.739 -0.003 0.003 3.635 CL2 #2 C4 #11 12 1 0 1.793 1.773 0.020 0.083 2.974 CL3 #3 C4 #11 12 1 0 1.796 1.773 0.023 0.105 2.974 N1 #4 C1 #5 10 1 0 1.451 1.436 0.015 0.072 4.664 N1 #4 C2 #6 10 3 0 1.377 1.369 0.008 0.024 5.829 N1 #4 C5 #12 10 1 0 1.449 1.436 0.013 0.059 4.664 C1 #5 H1 #14 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #5 H2 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #5 H3 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 O1 #7 3 7 0 1.227 1.222 0.005 0.022 12.950 C2 #6 N2 #8 3 10 0 1.372 1.369 0.003 0.004 5.829 N2 #8 C3 #9 10 3 0 1.383 1.369 0.014 0.075 5.829 N2 #8 H4 #17 10 28 0 1.011 1.015 -0.004 0.007 6.663 C3 #9 N3 #10 3 9 0 1.301 1.290 0.011 0.079 10.077 C3 #9 C4 #11 3 1 0 1.525 1.492 0.033 0.302 4.190 C4 #11 C5 #12 1 1 0 1.544 1.508 0.036 0.371 4.258 C5 #12 O2 #13 1 6 0 1.429 1.418 0.011 0.041 5.047 C5 #12 H5 #18 1 5 0 1.098 1.093 0.005 0.007 4.766 O2 #13 H6 #19 6 21 0 0.975 0.972 0.003 0.007 7.794 TOTAL BOND STRAIN ENERGY = 1.2609 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #4 C2 1 10 3 0 119.072 119.600 -0.528 0.005 0.821 C1 N1 #4 C5 1 10 1 0 117.774 117.909 -0.135 0.000 1.117 C2 N1 #4 C5 3 10 1 0 119.841 119.600 0.241 0.001 0.821 N1 C1 #5 H1 10 1 5 0 111.120 107.646 3.474 0.191 0.740 N1 C1 #5 H2 10 1 5 0 108.979 107.646 1.333 0.029 0.740 N1 C1 #5 H3 10 1 5 0 109.310 107.646 1.664 0.044 0.740 H1 C1 #5 H2 5 1 5 0 108.819 108.836 -0.017 0.000 0.516 H1 C1 #5 H3 5 1 5 0 108.757 108.836 -0.079 0.000 0.516 H2 C1 #5 H3 5 1 5 0 109.843 108.836 1.007 0.011 0.516 N1 C2 #6 O1 10 3 7 0 124.419 127.152 -2.733 0.151 0.907 N1 C2 #6 N2 10 3 10 0 115.882 114.923 0.959 0.032 1.612 O1 C2 #6 N2 7 3 10 0 119.688 127.152 -7.464 1.165 0.907 C2 N2 #8 C3 3 10 3 0 128.397 120.274 8.123 0.967 0.709 C2 N2 #8 H4 3 10 28 0 114.220 120.277 -6.057 0.482 0.575 C3 N2 #8 H4 3 10 28 0 117.199 120.277 -3.078 0.122 0.575 N2 C3 #9 N3 10 3 9 0 123.677 120.697 2.980 0.211 1.105 N2 C3 #9 C4 10 3 1 0 115.698 112.735 2.963 0.185 0.984 N3 C3 #9 C4 9 3 1 0 120.565 119.788 0.777 0.013 0.978 CL1 N3 #10 C3 12 9 3 0 112.950 103.303 9.647 2.613 1.373 CL2 C4 #11 CL3 12 1 12 0 108.877 110.422 -1.545 0.058 1.096 CL2 C4 #11 C3 12 1 3 0 111.119 106.064 5.055 0.614 1.136 CL2 C4 #11 C5 12 1 1 0 109.736 108.679 1.057 0.026 1.056 CL3 C4 #11 C3 12 1 3 0 107.169 106.064 1.105 0.030 1.136 CL3 C4 #11 C5 12 1 1 0 110.957 108.679 2.278 0.118 1.056 C3 C4 #11 C5 3 1 1 0 108.962 107.517 1.445 0.035 0.777 N1 C5 #12 C4 10 1 1 0 113.116 109.960 3.156 0.224 1.050 N1 C5 #12 O2 10 1 6 0 106.300 108.568 -2.268 0.164 1.432 N1 C5 #12 H5 10 1 5 0 107.901 107.646 0.255 0.001 0.740 C4 C5 #12 O2 1 1 6 0 113.180 108.133 5.047 0.534 0.992 C4 C5 #12 H5 1 1 5 0 109.206 110.549 -1.343 0.025 0.636 O2 C5 #12 H5 6 1 5 0 106.818 108.577 -1.759 0.054 0.781 C5 O2 #13 H6 1 6 21 0 107.257 106.503 0.754 0.010 0.793 TOTAL ANGLE STRAIN ENERGY = 8.1178 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #4 C2 1 10 3 0 119.072 -0.528 0.015 0.000 -0.021 C2 N1 #4 C1 3 10 1 0 119.072 -0.528 0.008 -0.003 0.340 C1 N1 #4 C5 1 10 1 0 117.774 -0.135 0.015 0.000 0.063 C5 N1 #4 C1 1 10 1 0 117.774 -0.135 0.013 0.000 0.063 C2 N1 #4 C5 3 10 1 0 119.841 0.241 0.008 0.002 0.340 C5 N1 #4 C2 1 10 3 0 119.841 0.241 0.013 0.000 -0.021 N1 C1 #5 H1 10 1 5 0 111.120 3.474 0.015 0.034 0.261 H1 C1 #5 N1 5 1 10 0 111.120 3.474 0.001 0.000 0.043 N1 C1 #5 H2 10 1 5 0 108.979 1.333 0.015 0.013 0.261 H2 C1 #5 N1 5 1 10 0 108.979 1.333 0.001 0.000 0.043 N1 C1 #5 H3 10 1 5 0 109.310 1.664 0.015 0.016 0.261 H3 C1 #5 N1 5 1 10 0 109.310 1.664 0.001 0.000 0.043 H1 C1 #5 H2 5 1 5 0 108.819 -0.017 0.001 0.000 0.115 H2 C1 #5 H1 5 1 5 0 108.819 -0.017 0.001 0.000 0.115 H1 C1 #5 H3 5 1 5 0 108.757 -0.079 0.001 0.000 0.115 H3 C1 #5 H1 5 1 5 0 108.757 -0.079 0.001 0.000 0.115 H2 C1 #5 H3 5 1 5 0 109.843 1.007 0.001 0.000 0.115 H3 C1 #5 H2 5 1 5 0 109.843 1.007 0.001 0.000 0.115 N1 C2 #6 O1 10 3 7 0 124.419 -2.733 0.008 -0.018 0.353 O1 C2 #6 N1 7 3 10 0 124.419 -2.733 0.005 -0.026 0.771 N1 C2 #6 N2 10 3 10 0 115.882 0.959 0.008 0.019 1.050 N2 C2 #6 N1 10 3 10 0 115.882 0.959 0.003 0.008 1.050 O1 C2 #6 N2 7 3 10 0 119.688 -7.464 0.005 -0.070 0.771 N2 C2 #6 O1 10 3 7 0 119.688 -7.464 0.003 -0.021 0.353 C2 N2 #8 C3 3 10 3 0 128.397 8.123 0.003 -0.014 -0.219 C3 N2 #8 C2 3 10 3 0 128.397 8.123 0.014 -0.061 -0.219 C2 N2 #8 H4 3 10 28 0 114.220 -6.057 0.003 -0.007 0.137 H4 N2 #8 C2 28 10 3 0 114.220 -6.057 -0.004 0.004 0.066 C3 N2 #8 H4 3 10 28 0 117.199 -3.078 0.014 -0.014 0.137 H4 N2 #8 C3 28 10 3 0 117.199 -3.078 -0.004 0.002 0.066 N2 C3 #9 N3 10 3 9 0 123.677 2.980 0.014 0.030 0.300 N3 C3 #9 N2 9 3 10 0 123.677 2.980 0.011 0.024 0.300 N2 C3 #9 C4 10 3 1 0 115.698 2.963 0.014 0.074 0.732 C4 C3 #9 N2 1 3 10 0 115.698 2.963 0.033 0.054 0.223 N3 C3 #9 C4 9 3 1 0 120.565 0.777 0.011 0.006 0.300 C4 C3 #9 N3 1 3 9 0 120.565 0.777 0.033 0.019 0.300 CL1 N3 #10 C3 12 9 3 0 112.950 9.647 -0.003 -0.041 0.500 C3 N3 #10 CL1 3 9 12 0 112.950 9.647 0.011 0.077 0.300 CL2 C4 #11 CL3 12 1 12 0 108.877 -1.545 0.020 -0.040 0.508 CL3 C4 #11 CL2 12 1 12 0 108.877 -1.545 0.023 -0.045 0.508 CL2 C4 #11 C3 12 1 3 0 111.119 5.055 0.020 0.127 0.500 C3 C4 #11 CL2 3 1 12 0 111.119 5.055 0.033 0.125 0.300 CL2 C4 #11 C5 12 1 1 0 109.736 1.057 0.020 0.021 0.386 C5 C4 #11 CL2 1 1 12 0 109.736 1.057 0.036 0.017 0.176 CL3 C4 #11 C3 12 1 3 0 107.169 1.105 0.023 0.031 0.500 C3 C4 #11 CL3 3 1 12 0 107.169 1.105 0.033 0.027 0.300 CL3 C4 #11 C5 12 1 1 0 110.957 2.278 0.023 0.050 0.386 C5 C4 #11 CL3 1 1 12 0 110.957 2.278 0.036 0.036 0.176 C3 C4 #11 C5 3 1 1 0 108.962 1.445 0.033 0.011 0.092 C5 C4 #11 C3 1 1 3 0 108.962 1.445 0.036 0.028 0.211 N1 C5 #12 C4 10 1 1 0 113.116 3.156 0.013 0.036 0.338 C4 C5 #12 N1 1 1 10 0 113.116 3.156 0.036 0.053 0.187 N1 C5 #12 O2 10 1 6 0 106.300 -2.268 0.013 -0.023 0.300 O2 C5 #12 N1 6 1 10 0 106.300 -2.268 0.011 -0.018 0.300 N1 C5 #12 H5 10 1 5 0 107.901 0.255 0.013 0.002 0.261 H5 C5 #12 N1 5 1 10 0 107.901 0.255 0.005 0.000 0.043 C4 C5 #12 O2 1 1 6 0 113.180 5.047 0.036 0.079 0.173 O2 C5 #12 C4 6 1 1 0 113.180 5.047 0.011 0.057 0.417 C4 C5 #12 H5 1 1 5 0 109.206 -1.343 0.036 -0.028 0.227 H5 C5 #12 C4 5 1 1 0 109.206 -1.343 0.005 -0.001 0.070 O2 C5 #12 H5 6 1 5 0 106.818 -1.759 0.011 -0.021 0.436 H5 C5 #12 O2 5 1 6 0 106.818 -1.759 0.005 0.000 0.013 C5 O2 #13 H6 1 6 21 0 107.257 0.754 0.011 0.005 0.256 H6 O2 #13 C5 21 6 1 0 107.257 0.754 0.003 0.001 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6388 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C5 #12 1 10 3 1 18.111 -0.144 -0.020 C1 N1 C5 C2 #6 1 10 1 3 -17.883 -0.140 -0.020 C2 N1 C5 C1 #5 3 10 1 1 18.254 -0.146 -0.020 N1 C2 O1 N2 #8 10 3 7 10 -1.100 0.003 0.113 N1 C2 N2 O1 #7 10 3 10 7 1.008 0.003 0.113 O1 C2 N2 N1 #4 7 3 10 10 -1.044 0.003 0.113 C2 N2 C3 H4 #17 3 10 3 28 4.666 -0.014 -0.030 C2 N2 H4 C3 #9 3 10 28 3 -4.009 -0.011 -0.030 C3 N2 H4 C2 #6 3 10 28 3 4.111 -0.011 -0.030 N2 C3 N3 C4 #11 10 3 9 1 -2.529 0.018 0.130 N2 C3 C4 N3 #10 10 3 1 9 2.336 0.016 0.130 N3 C3 C4 N2 #8 9 3 1 10 -2.444 0.017 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4071 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 N3 #10 C3 #9 N2 12 9 3 10 0 -1.899 0.018 0.000 16.000 0.000 CL1 N3 #10 C3 #9 C4 12 9 3 1 0 -178.961 0.005 0.000 16.000 0.000 CL2 C4 #11 C3 #9 N2 12 1 3 10 0 149.054 0.263 0.000 0.400 0.300 CL2 C4 #11 C3 #9 N3 12 1 3 9 0 -33.658 0.244 0.000 0.400 0.300 CL2 C4 #11 C5 #12 N1 12 1 1 10 0 -169.555 0.022 0.000 0.000 0.300 CL2 C4 #11 C5 #12 O2 12 1 1 6 0 -48.574 0.026 0.000 0.000 0.300 CL2 C4 #11 C5 #12 H5 12 1 1 5 0 70.272 -0.052 0.678 -0.602 0.398 CL3 C4 #11 C3 #9 N2 12 1 3 10 0 -92.107 0.566 0.000 0.400 0.300 CL3 C4 #11 C3 #9 N3 12 1 3 9 0 85.180 0.510 0.000 0.400 0.300 CL3 C4 #11 C5 #12 N1 12 1 1 10 0 70.082 0.020 0.000 0.000 0.300 CL3 C4 #11 C5 #12 O2 12 1 1 6 0 -168.937 0.024 0.000 0.000 0.300 CL3 C4 #11 C5 #12 H5 12 1 1 5 0 -50.091 0.228 0.678 -0.602 0.398 N1 C2 #6 N2 #8 C3 10 3 10 3 0 -8.493 0.131 0.000 6.000 0.000 N1 C2 #6 N2 #8 H4 10 3 10 28 0 176.625 0.022 0.000 3.495 1.291 N1 C5 #12 C4 #11 C3 10 1 1 3 0 -47.683 0.030 0.000 0.000 0.300 N1 C5 #12 O2 #13 H6 10 1 6 21 0 -178.282 0.000 0.000 0.000 0.200 C1 N1 #4 C2 #6 O1 1 10 3 7 0 8.024 -0.335 -0.319 6.294 -0.147 C1 N1 #4 C2 #6 N2 1 10 3 10 0 -173.199 0.084 0.000 6.000 0.000 C1 N1 #4 C5 #12 C4 1 10 1 1 0 -157.665 0.091 0.000 0.000 0.300 C1 N1 #4 C5 #12 O2 1 10 1 6 0 77.534 0.059 0.000 0.000 0.300 C1 N1 #4 C5 #12 H5 1 10 1 5 0 -36.750 0.255 0.000 0.000 0.779 C2 N1 #4 C1 #5 H1 3 10 1 5 0 -28.175 -1.659 -2.099 1.363 0.021 C2 N1 #4 C1 #5 H2 3 10 1 5 0 91.728 0.355 -2.099 1.363 0.021 C2 N1 #4 C1 #5 H3 3 10 1 5 0 -148.214 0.232 -2.099 1.363 0.021 C2 N1 #4 C5 #12 C4 3 10 1 1 0 43.069 -0.391 -1.027 0.694 0.948 C2 N1 #4 C5 #12 O2 3 10 1 6 0 -81.733 0.290 0.000 0.000 1.000 C2 N1 #4 C5 #12 H5 3 10 1 5 0 163.984 0.067 -2.099 1.363 0.021 C2 N2 #8 C3 #9 N3 3 10 3 9 0 -177.763 0.009 0.000 6.000 0.000 C2 N2 #8 C3 #9 C4 3 10 3 1 0 -0.570 0.001 0.000 6.000 0.000 O1 C2 #6 N1 #4 C5 7 3 10 1 0 167.023 0.297 -0.319 6.294 -0.147 O1 C2 #6 N2 #8 C3 7 3 10 3 0 170.346 -0.020 0.776 -0.585 -0.145 O1 C2 #6 N2 #8 H4 7 3 10 28 0 -4.536 1.016 1.435 4.975 -0.454 N2 C2 #6 N1 #4 C5 10 3 10 1 0 -14.200 0.361 0.000 6.000 0.000 N2 C3 #9 C4 #11 C5 10 3 1 1 0 28.024 0.138 -0.927 1.112 1.388 C3 C4 #11 C5 #12 O2 3 1 1 6 0 73.298 -0.464 -0.679 -0.029 0.000 C3 C4 #11 C5 #12 H5 3 1 1 5 0 -167.856 0.000 -0.256 0.058 0.000 N3 C3 #9 N2 #8 H4 9 3 10 28 0 -3.011 0.017 0.000 6.000 0.000 N3 C3 #9 C4 #11 C5 9 3 1 1 0 -154.688 0.187 0.000 0.400 0.300 C4 C3 #9 N2 #8 H4 1 3 10 28 0 174.182 0.090 -0.294 5.805 1.342 C4 C5 #12 O2 #13 H6 1 1 6 21 0 56.956 0.191 0.000 0.270 0.237 C5 N1 #4 C1 #5 H1 1 10 1 5 0 172.395 0.030 0.000 0.000 0.779 C5 N1 #4 C1 #5 H2 1 10 1 5 0 -67.702 0.031 0.000 0.000 0.779 C5 N1 #4 C1 #5 H3 1 10 1 5 0 52.355 0.031 0.000 0.000 0.779 H5 C5 #12 O2 #13 H6 5 1 6 21 0 -63.261 0.214 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 3.2369 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -43.325 18.914 44.093 -25.180 -61.689 -0.550 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL2 #2 CL1 #1 4.679 -0.180 0.047 -0.228 -0.041 4.089 0.276 CL3 #3 CL1 #1 4.802 -0.158 0.034 -0.192 -0.040 4.089 0.276 N1 #4 CL2 #2 4.055 -0.138 0.115 -0.253 11.616 3.995 0.139 N1 #4 CL3 #3 3.265 0.561 1.596 -1.036 14.386 3.995 0.139 C1 #5 CL3 #3 4.352 -0.113 0.048 -0.161 -6.565 4.017 0.136 C2 #6 CL1 #1 4.125 -0.134 0.104 -0.237 0.110 4.038 0.136 C2 #6 CL2 #2 4.556 -0.095 0.028 -0.123 -14.426 4.038 0.136 C2 #6 CL3 #3 3.697 -0.073 0.412 -0.485 -17.735 4.038 0.136 O1 #7 C1 #5 2.791 1.131 2.025 -0.895 -14.994 3.747 0.067 N2 #8 CL1 #1 2.781 5.246 8.140 -2.894 -0.086 3.995 0.139 N2 #8 CL2 #2 3.949 -0.139 0.161 -0.301 8.849 3.995 0.139 N2 #8 CL3 #3 3.420 0.173 0.939 -0.767 10.198 3.995 0.139 N2 #8 C1 #5 3.664 -0.054 0.160 -0.215 -9.860 3.914 0.070 C3 #9 N1 #4 2.841 1.755 2.905 -1.150 -25.535 3.938 0.070 C3 #9 C1 #5 4.291 -0.056 0.024 -0.080 10.307 3.961 0.068 C3 #9 O1 #7 3.556 -0.054 0.140 -0.194 -17.677 3.776 0.066 N3 #10 CL2 #2 2.992 1.884 3.548 -1.664 10.730 3.952 0.137 N3 #10 CL3 #3 3.354 0.224 1.022 -0.798 9.589 3.952 0.137 N3 #10 N1 #4 4.141 -0.061 0.027 -0.088 23.645 3.841 0.072 N3 #10 C2 #6 3.659 -0.056 0.150 -0.206 -20.940 3.892 0.069 C4 #11 CL1 #1 4.006 -0.136 0.140 -0.277 0.079 4.017 0.136 C4 #11 C1 #5 3.808 -0.065 0.104 -0.169 12.419 3.938 0.068 C4 #11 C2 #6 2.911 1.365 2.358 -0.993 37.197 3.961 0.068 C4 #11 O1 #7 4.128 -0.052 0.019 -0.071 -29.043 3.747 0.067 C5 #12 O1 #7 3.588 -0.061 0.115 -0.177 -22.634 3.747 0.067 C5 #12 N2 #8 2.714 2.730 4.213 -1.483 -25.608 3.914 0.070 C5 #12 N3 #10 3.683 -0.062 0.128 -0.190 -17.492 3.867 0.069 O2 #13 CL2 #2 2.999 1.282 2.649 -1.367 16.107 3.866 0.132 O2 #13 CL3 #3 4.052 -0.122 0.072 -0.194 11.974 3.866 0.132 O2 #13 C1 #5 3.025 0.384 0.952 -0.568 -16.527 3.771 0.068 O2 #13 C2 #6 3.044 0.389 0.956 -0.566 -37.773 3.799 0.067 O2 #13 O1 #7 4.057 -0.048 0.012 -0.061 31.338 3.526 0.076 O2 #13 N2 #8 3.231 0.063 0.434 -0.370 33.724 3.742 0.071 O2 #13 C3 #9 3.080 0.315 0.839 -0.525 -24.295 3.799 0.067 O2 #13 N3 #10 4.087 -0.055 0.019 -0.073 24.671 3.682 0.073 H1 #14 C2 #6 2.578 0.837 1.342 -0.504 0.000 3.633 0.027 H1 #14 O1 #7 2.443 0.617 1.105 -0.487 0.000 3.280 0.036 H1 #14 C5 #12 3.411 -0.024 0.055 -0.080 0.000 3.599 0.028 H2 #15 C2 #6 2.953 0.122 0.333 -0.211 0.000 3.633 0.027 H2 #15 O1 #7 3.248 -0.036 0.041 -0.077 0.000 3.280 0.036 H2 #15 C5 #12 2.805 0.254 0.537 -0.283 0.000 3.599 0.028 H2 #15 O2 #13 2.802 0.070 0.285 -0.215 0.000 3.325 0.035 H3 #16 C2 #6 3.284 -0.009 0.097 -0.106 0.000 3.633 0.027 H3 #16 C5 #12 2.699 0.438 0.800 -0.362 0.000 3.599 0.028 H3 #16 O2 #13 3.432 -0.034 0.023 -0.057 0.000 3.325 0.035 H4 #17 CL1 #1 2.297 0.039 0.217 -0.178 0.105 2.681 0.032 H4 #17 O1 #7 2.400 -0.019 0.024 -0.043 -21.437 2.443 0.019 H4 #17 N3 #10 2.573 -0.018 0.017 -0.034 -15.880 2.561 0.018 H4 #17 C4 #11 3.382 -0.032 0.022 -0.054 17.213 3.276 0.033 H5 #18 CL2 #2 3.007 0.250 0.663 -0.413 0.000 3.713 0.053 H5 #18 CL3 #3 2.854 0.584 1.163 -0.578 0.000 3.713 0.053 H5 #18 C1 #5 2.580 0.761 1.244 -0.483 0.000 3.599 0.028 H5 #18 C2 #6 3.320 -0.014 0.085 -0.099 0.000 3.633 0.027 H5 #18 N2 #8 3.738 -0.027 0.016 -0.043 0.000 3.563 0.030 H5 #18 C3 #9 3.441 -0.024 0.055 -0.078 0.000 3.633 0.027 H5 #18 H2 #15 2.933 -0.022 0.025 -0.047 0.000 2.970 0.022 H5 #18 H3 #16 2.337 0.168 0.373 -0.204 0.000 2.970 0.022 H6 #19 CL2 #2 2.498 -0.024 0.079 -0.103 -15.120 2.681 0.032 H6 #19 C3 #9 3.405 -0.031 0.022 -0.053 17.262 3.299 0.033 H6 #19 C4 #11 2.617 0.201 0.485 -0.284 23.941 3.276 0.033 H6 #19 H5 #18 2.288 0.080 0.234 -0.154 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,4-DINITROFURAZANO(3,4-B)PIPERAZINE (POLYMORPH I) 981051413 New Structure Name/Conformational Index: FEYLUQ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 8 PI PAIR ON SP2-N 9 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR O2 #2 O2N O3 #3 O2N O4 #4 O2N O5 #5 O2N N1 #6 N5A N2 #7 N5A N3 #8 NC=N N4 #9 NC=N N5 #10 NO2 N6 #11 NO2 C1 #12 CR C2 #13 CR C3 #14 C5B C4 #15 C5B H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 O2 #2 32 O3 #3 32 O4 #4 32 O5 #5 32 N1 #6 65 N2 #7 65 N3 #8 40 N4 #9 40 N5 #10 45 N6 #11 45 C1 #12 1 C2 #13 1 C3 #14 64 C4 #15 64 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 N4 #9 0.000 N5 #10 0.000 N6 #11 0.000 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 0.242 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.520 O5 #5 -0.520 N1 #6 -0.410 N2 #7 -0.410 N3 #8 -0.456 N4 #9 -0.456 N5 #10 1.044 N6 #11 1.044 C1 #12 0.369 C2 #13 0.369 C3 #14 0.372 C4 #15 0.372 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -73.24186 Bond Stretching 1.17229 Angle Bending 7.31776 Out-of-Plane Bending -0.14829 Stretch-Bend 0.48541 Bond Torsion Rotatable Bonds 8.47964 Ring Bonds 0.17861 Total Torsion 8.65825 Nonbonded vdW Repulsion 51.81124 vdW Attraction -25.25448 Net vdW 26.55677 Electrostatic -117.28406 RMS gradient = 2.69E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #6 59 65 0 1.385 1.388 -0.003 0.004 4.756 O1 #1 N2 #7 59 65 0 1.385 1.388 -0.003 0.004 4.756 O2 #2 N5 #10 32 45 0 1.235 1.233 0.002 0.004 9.420 O3 #3 N5 #10 32 45 0 1.232 1.233 -0.001 0.001 9.420 O4 #4 N6 #11 32 45 0 1.235 1.233 0.002 0.004 9.420 O5 #5 N6 #11 32 45 0 1.232 1.233 -0.001 0.001 9.420 N1 #6 C3 #14 65 64 0 1.333 1.335 -0.002 0.002 8.258 N2 #7 C4 #15 65 64 0 1.333 1.335 -0.002 0.002 8.258 N3 #8 N5 #10 40 45 0 1.370 1.356 0.014 0.057 4.305 N3 #8 C1 #12 40 1 0 1.464 1.446 0.018 0.115 4.922 N3 #8 C3 #14 40 64 0 1.370 1.351 0.019 0.169 6.644 N4 #9 N6 #11 40 45 0 1.370 1.356 0.014 0.057 4.305 N4 #9 C2 #13 40 1 0 1.464 1.446 0.018 0.115 4.922 N4 #9 C4 #15 40 64 0 1.370 1.351 0.019 0.167 6.644 C1 #12 C2 #13 1 1 0 1.541 1.508 0.033 0.318 4.258 C1 #12 H1 #16 1 5 0 1.097 1.093 0.004 0.007 4.766 C1 #12 H2 #17 1 5 0 1.099 1.093 0.006 0.011 4.766 C2 #13 H3 #18 1 5 0 1.097 1.093 0.004 0.007 4.766 C2 #13 H4 #19 1 5 0 1.099 1.093 0.006 0.011 4.766 C3 #14 C4 #15 64 64 0 1.438 1.418 0.020 0.117 4.313 TOTAL BOND STRAIN ENERGY = 1.1723 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 N2 65 59 65 0 111.373 107.683 3.690 0.510 1.754 O1 N1 #6 C3 59 65 64 0 105.733 103.452 2.281 0.201 1.788 O1 N2 #7 C4 59 65 64 0 105.734 103.452 2.282 0.201 1.788 N5 N3 #8 C1 45 40 1 0 117.069 112.226 4.843 0.608 1.223 N5 N3 #8 C3 45 40 64 0 118.457 111.332 7.125 1.357 1.283 C1 N3 #8 C3 1 40 64 0 117.541 115.483 2.058 0.097 1.064 N6 N4 #9 C2 45 40 1 0 117.063 112.226 4.837 0.606 1.223 N6 N4 #9 C4 45 40 64 0 118.457 111.332 7.125 1.357 1.283 C2 N4 #9 C4 1 40 64 0 117.546 115.483 2.063 0.098 1.064 O2 N5 #10 O3 32 45 32 0 126.035 128.036 -2.001 0.131 1.467 O2 N5 #10 N3 32 45 40 0 116.057 116.432 -0.375 0.005 1.497 O3 N5 #10 N3 32 45 40 0 117.754 116.432 1.322 0.057 1.497 O4 N6 #11 O5 32 45 32 0 126.035 128.036 -2.001 0.131 1.467 O4 N6 #11 N4 32 45 40 0 116.059 116.432 -0.373 0.005 1.497 O5 N6 #11 N4 32 45 40 0 117.753 116.432 1.321 0.057 1.497 N3 C1 #12 C2 40 1 1 0 110.196 108.678 1.518 0.057 1.130 N3 C1 #12 H1 40 1 5 0 110.996 109.870 1.126 0.020 0.719 N3 C1 #12 H2 40 1 5 0 110.045 109.870 0.175 0.000 0.719 C2 C1 #12 H1 1 1 5 0 108.042 110.549 -2.507 0.089 0.636 C2 C1 #12 H2 1 1 5 0 109.387 110.549 -1.162 0.019 0.636 H1 C1 #12 H2 5 1 5 0 108.116 108.836 -0.720 0.006 0.516 N4 C2 #13 C1 40 1 1 0 110.196 108.678 1.518 0.056 1.130 N4 C2 #13 H3 40 1 5 0 111.002 109.870 1.132 0.020 0.719 N4 C2 #13 H4 40 1 5 0 110.044 109.870 0.174 0.000 0.719 C1 C2 #13 H3 1 1 5 0 108.036 110.549 -2.513 0.090 0.636 C1 C2 #13 H4 1 1 5 0 109.386 110.549 -1.163 0.019 0.636 H3 C2 #13 H4 5 1 5 0 108.120 108.836 -0.716 0.006 0.516 N1 C3 #14 N3 65 64 40 0 130.621 129.125 1.496 0.047 0.958 N1 C3 #14 C4 65 64 64 0 108.577 113.570 -4.993 0.518 0.916 N3 C3 #14 C4 40 64 64 0 120.801 123.853 -3.052 0.194 0.928 N2 C4 #15 N4 65 64 40 0 130.626 129.125 1.501 0.047 0.958 N2 C4 #15 C3 65 64 64 0 108.575 113.570 -4.995 0.519 0.916 N4 C4 #15 C3 40 64 64 0 120.798 123.853 -3.055 0.194 0.928 TOTAL ANGLE STRAIN ENERGY = 7.3178 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 N2 65 59 65 0 111.373 3.690 -0.003 -0.009 0.300 N2 O1 #1 N1 65 59 65 0 111.373 3.690 -0.003 -0.010 0.300 O1 N1 #6 C3 59 65 64 0 105.733 2.281 -0.003 -0.023 1.177 C3 N1 #6 O1 64 65 59 0 105.733 2.281 -0.002 -0.007 0.594 O1 N2 #7 C4 59 65 64 0 105.734 2.282 -0.003 -0.023 1.177 C4 N2 #7 O1 64 65 59 0 105.734 2.282 -0.002 -0.007 0.594 N5 N3 #8 C1 45 40 1 0 117.069 4.843 0.014 0.050 0.300 C1 N3 #8 N5 1 40 45 0 117.069 4.843 0.018 0.067 0.300 N5 N3 #8 C3 45 40 64 0 118.457 7.125 0.014 0.074 0.300 C3 N3 #8 N5 64 40 45 0 118.457 7.125 0.019 0.103 0.300 C1 N3 #8 C3 1 40 64 0 117.541 2.058 0.018 0.029 0.300 C3 N3 #8 C1 64 40 1 0 117.541 2.058 0.019 0.030 0.300 N6 N4 #9 C2 45 40 1 0 117.063 4.837 0.014 0.050 0.300 C2 N4 #9 N6 1 40 45 0 117.063 4.837 0.018 0.067 0.300 N6 N4 #9 C4 45 40 64 0 118.457 7.125 0.014 0.074 0.300 C4 N4 #9 N6 64 40 45 0 118.457 7.125 0.019 0.102 0.300 C2 N4 #9 C4 1 40 64 0 117.546 2.063 0.018 0.029 0.300 C4 N4 #9 C2 64 40 1 0 117.546 2.063 0.019 0.030 0.300 O2 N5 #10 O3 32 45 32 0 126.035 -2.001 0.002 -0.004 0.300 O3 N5 #10 O2 32 45 32 0 126.035 -2.001 -0.001 0.002 0.300 O2 N5 #10 N3 32 45 40 0 116.057 -0.375 0.002 -0.001 0.300 N3 N5 #10 O2 40 45 32 0 116.057 -0.375 0.014 -0.004 0.300 O3 N5 #10 N3 32 45 40 0 117.754 1.322 -0.001 -0.001 0.300 N3 N5 #10 O3 40 45 32 0 117.754 1.322 0.014 0.014 0.300 O4 N6 #11 O5 32 45 32 0 126.035 -2.001 0.002 -0.004 0.300 O5 N6 #11 O4 32 45 32 0 126.035 -2.001 -0.001 0.002 0.300 O4 N6 #11 N4 32 45 40 0 116.059 -0.373 0.002 -0.001 0.300 N4 N6 #11 O4 40 45 32 0 116.059 -0.373 0.014 -0.004 0.300 O5 N6 #11 N4 32 45 40 0 117.753 1.321 -0.001 -0.001 0.300 N4 N6 #11 O5 40 45 32 0 117.753 1.321 0.014 0.014 0.300 N3 C1 #12 C2 40 1 1 0 110.196 1.518 0.018 0.021 0.300 C2 C1 #12 N3 1 1 40 0 110.196 1.518 0.033 0.038 0.300 N3 C1 #12 H1 40 1 5 0 110.996 1.126 0.018 0.017 0.335 H1 C1 #12 N3 5 1 40 0 110.996 1.126 0.004 0.000 0.023 N3 C1 #12 H2 40 1 5 0 110.045 0.175 0.018 0.003 0.335 H2 C1 #12 N3 5 1 40 0 110.045 0.175 0.006 0.000 0.023 C2 C1 #12 H1 1 1 5 0 108.042 -2.507 0.033 -0.048 0.227 H1 C1 #12 C2 5 1 1 0 108.042 -2.507 0.004 -0.002 0.070 C2 C1 #12 H2 1 1 5 0 109.387 -1.162 0.033 -0.022 0.227 H2 C1 #12 C2 5 1 1 0 109.387 -1.162 0.006 -0.001 0.070 H1 C1 #12 H2 5 1 5 0 108.116 -0.720 0.004 -0.001 0.115 H2 C1 #12 H1 5 1 5 0 108.116 -0.720 0.006 -0.001 0.115 N4 C2 #13 C1 40 1 1 0 110.196 1.518 0.018 0.021 0.300 C1 C2 #13 N4 1 1 40 0 110.196 1.518 0.033 0.038 0.300 N4 C2 #13 H3 40 1 5 0 111.002 1.132 0.018 0.017 0.335 H3 C2 #13 N4 5 1 40 0 111.002 1.132 0.004 0.000 0.023 N4 C2 #13 H4 40 1 5 0 110.044 0.174 0.018 0.003 0.335 H4 C2 #13 N4 5 1 40 0 110.044 0.174 0.006 0.000 0.023 C1 C2 #13 H3 1 1 5 0 108.036 -2.513 0.033 -0.048 0.227 H3 C2 #13 C1 5 1 1 0 108.036 -2.513 0.004 -0.002 0.070 C1 C2 #13 H4 1 1 5 0 109.386 -1.163 0.033 -0.022 0.227 H4 C2 #13 C1 5 1 1 0 109.386 -1.163 0.006 -0.001 0.070 H3 C2 #13 H4 5 1 5 0 108.120 -0.716 0.004 -0.001 0.115 H4 C2 #13 H3 5 1 5 0 108.120 -0.716 0.006 -0.001 0.115 N1 C3 #14 N3 65 64 40 0 130.621 1.496 -0.002 -0.002 0.300 N3 C3 #14 N1 40 64 65 0 130.621 1.496 0.019 0.022 0.300 N1 C3 #14 C4 65 64 64 0 108.577 -4.993 -0.002 0.010 0.403 C4 C3 #14 N1 64 64 65 0 108.577 -4.993 0.020 -0.020 0.079 N3 C3 #14 C4 40 64 64 0 120.801 -3.052 0.019 -0.044 0.300 C4 C3 #14 N3 64 64 40 0 120.801 -3.052 0.020 -0.046 0.300 N2 C4 #15 N4 65 64 40 0 130.626 1.501 -0.002 -0.002 0.300 N4 C4 #15 N2 40 64 65 0 130.626 1.501 0.019 0.022 0.300 N2 C4 #15 C3 65 64 64 0 108.575 -4.995 -0.002 0.010 0.403 C3 C4 #15 N2 64 64 65 0 108.575 -4.995 0.020 -0.020 0.079 N4 C4 #15 C3 40 64 64 0 120.798 -3.055 0.019 -0.044 0.300 C3 C4 #15 N4 64 64 40 0 120.798 -3.055 0.020 -0.046 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4854 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N5 N3 C1 C3 #14 45 40 1 64 25.924 -0.074 -0.005 N5 N3 C3 C1 #12 45 40 64 1 -26.282 -0.076 -0.005 C1 N3 C3 N5 #10 1 40 64 45 26.043 -0.074 -0.005 N6 N4 C2 C4 #15 45 40 1 64 25.923 -0.074 -0.005 N6 N4 C4 C2 #13 45 40 64 1 -26.283 -0.076 -0.005 C2 N4 C4 N6 #11 1 40 64 45 26.045 -0.074 -0.005 O2 N5 O3 N3 #8 32 45 32 40 4.148 0.057 0.150 O2 N5 N3 O3 #3 32 45 40 32 -3.733 0.046 0.150 O3 N5 N3 O2 #2 32 45 40 32 3.790 0.047 0.150 O4 N6 O5 N4 #9 32 45 32 40 4.144 0.056 0.150 O4 N6 N4 O5 #5 32 45 40 32 -3.730 0.046 0.150 O5 N6 N4 O4 #4 32 45 40 32 3.786 0.047 0.150 N1 C3 N3 C4 #15 65 64 40 64 -0.217 0.000 0.040 N1 C3 C4 N3 #8 65 64 64 40 0.173 0.000 0.040 N3 C3 C4 N1 #6 40 64 64 65 -0.191 0.000 0.040 N2 C4 N4 C3 #14 65 64 40 64 -0.224 0.000 0.040 N2 C4 C3 N4 #9 65 64 64 40 0.180 0.000 0.040 N4 C4 C3 N2 #7 40 64 64 65 -0.198 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1483 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #6 C3 #14 N3 59 65 64 40 0 -179.049 0.002 0.000 7.000 0.000 O1 N1 #6 C3 #14 C4 59 65 64 64 0 0.723 0.001 0.000 7.000 0.000 O1 N2 #7 C4 #15 N4 59 65 64 40 0 -179.046 0.002 0.000 7.000 0.000 O1 N2 #7 C4 #15 C3 59 65 64 64 0 0.717 0.001 0.000 7.000 0.000 O2 N5 #10 N3 #8 C1 32 45 40 1 0 13.796 0.205 0.000 3.600 0.000 O2 N5 #10 N3 #8 C3 32 45 40 64 0 -136.385 1.713 0.000 3.600 0.000 O3 N5 #10 N3 #8 C1 32 45 40 1 0 -161.985 0.344 0.000 3.600 0.000 O3 N5 #10 N3 #8 C3 32 45 40 64 0 47.834 1.978 0.000 3.600 0.000 O4 N6 #11 N4 #9 C2 32 45 40 1 0 13.799 0.205 0.000 3.600 0.000 O4 N6 #11 N4 #9 C4 32 45 40 64 0 -136.383 1.713 0.000 3.600 0.000 O5 N6 #11 N4 #9 C2 32 45 40 1 0 -161.986 0.344 0.000 3.600 0.000 O5 N6 #11 N4 #9 C4 32 45 40 64 0 47.832 1.978 0.000 3.600 0.000 N1 O1 #1 N2 #7 C4 65 59 65 64 0 -0.285 0.000 0.000 7.000 0.000 N1 C3 #14 N3 #8 N5 65 64 40 45 0 -14.118 0.214 0.000 3.600 0.000 N1 C3 #14 N3 #8 C1 65 64 40 1 0 -164.159 0.268 0.000 3.600 0.000 N1 C3 #14 C4 #15 N2 65 64 64 65 0 -0.939 0.002 0.000 7.000 0.000 N1 C3 #14 C4 #15 N4 65 64 64 40 0 178.852 0.003 0.000 7.000 0.000 N2 O1 #1 N1 #6 C3 65 59 65 64 0 -0.296 0.000 0.000 7.000 0.000 N2 C4 #15 N4 #9 N6 65 64 40 45 0 -14.127 0.214 0.000 3.600 0.000 N2 C4 #15 N4 #9 C2 65 64 40 1 0 -164.165 0.268 0.000 3.600 0.000 N2 C4 #15 C3 #14 N3 65 64 64 40 0 178.859 0.003 0.000 7.000 0.000 N3 C1 #12 C2 #13 N4 40 1 1 40 0 53.993 0.007 0.000 0.000 0.300 N3 C1 #12 C2 #13 H3 40 1 1 5 0 175.418 0.004 0.000 0.000 0.300 N3 C1 #12 C2 #13 H4 40 1 1 5 0 -67.111 0.010 0.000 0.000 0.300 N3 C3 #14 C4 #15 N4 40 64 64 40 0 -1.350 0.004 0.000 7.000 0.000 N4 C2 #13 C1 #12 H1 40 1 1 5 0 175.415 0.004 0.000 0.000 0.300 N4 C2 #13 C1 #12 H2 40 1 1 5 0 -67.113 0.010 0.000 0.000 0.300 N5 N3 #8 C1 #12 C2 45 40 1 1 0 167.448 0.026 0.000 0.000 0.250 N5 N3 #8 C1 #12 H1 45 40 1 5 0 47.801 0.025 0.000 0.000 0.250 N5 N3 #8 C1 #12 H2 45 40 1 5 0 -71.840 0.023 0.000 0.000 0.250 N5 N3 #8 C3 #14 C4 45 40 64 64 0 166.134 0.207 0.000 3.600 0.000 N6 N4 #9 C2 #13 C1 45 40 1 1 0 167.445 0.026 0.000 0.000 0.250 N6 N4 #9 C2 #13 H3 45 40 1 5 0 47.803 0.025 0.000 0.000 0.250 N6 N4 #9 C2 #13 H4 45 40 1 5 0 -71.846 0.023 0.000 0.000 0.250 N6 N4 #9 C4 #15 C3 45 40 64 64 0 166.135 0.207 0.000 3.600 0.000 C1 N3 #8 C3 #14 C4 1 40 64 64 0 16.093 0.277 0.000 3.600 0.000 C1 C2 #13 N4 #9 C4 1 1 40 64 0 -42.097 0.051 0.000 0.000 0.250 C2 N4 #9 C4 #15 C3 1 40 64 64 0 16.096 0.277 0.000 3.600 0.000 C2 C1 #12 N3 #8 C3 1 1 40 64 0 -42.093 0.051 0.000 0.000 0.250 C3 N3 #8 C1 #12 H1 64 40 1 5 0 -161.740 0.053 0.000 0.000 0.250 C3 N3 #8 C1 #12 H2 64 40 1 5 0 78.619 0.055 0.000 0.000 0.250 C4 N4 #9 C2 #13 H3 64 40 1 5 0 -161.739 0.053 0.000 0.000 0.250 C4 N4 #9 C2 #13 H4 64 40 1 5 0 78.612 0.055 0.000 0.000 0.250 H1 C1 #12 C2 #13 H3 5 1 1 5 0 -63.159 -0.895 0.284 -1.386 0.314 H1 C1 #12 C2 #13 H4 5 1 1 5 0 54.312 -0.683 0.284 -1.386 0.314 H2 C1 #12 C2 #13 H3 5 1 1 5 0 54.312 -0.683 0.284 -1.386 0.314 H2 C1 #12 C2 #13 H4 5 1 1 5 0 171.783 -0.013 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 8.6583 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -82.248 26.557 51.811 -25.254 -117.284 8.480 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #6 O2 #2 3.999 -0.064 0.033 -0.097 17.472 3.767 0.072 N1 #6 O3 #3 2.798 1.275 2.265 -0.990 24.844 3.767 0.072 N2 #7 O4 #4 3.999 -0.064 0.033 -0.097 17.472 3.767 0.072 N2 #7 O5 #5 2.798 1.275 2.265 -0.990 24.844 3.767 0.072 N3 #8 O1 #1 3.520 -0.060 0.139 -0.199 -7.693 3.717 0.070 N3 #8 N2 #7 3.540 -0.032 0.235 -0.267 12.964 3.890 0.072 N4 #9 O1 #1 3.520 -0.060 0.139 -0.199 -7.693 3.717 0.070 N4 #9 N1 #6 3.540 -0.032 0.235 -0.267 12.965 3.890 0.072 N4 #9 N3 #8 2.841 1.571 2.672 -1.102 17.921 3.890 0.072 N5 #10 O1 #1 4.224 -0.050 0.017 -0.068 19.615 3.805 0.067 N5 #10 N1 #6 2.910 1.459 2.516 -1.057 -35.992 3.962 0.072 N5 #10 N2 #7 4.593 -0.044 0.010 -0.054 -30.590 3.962 0.072 N5 #10 N4 #9 4.188 -0.065 0.035 -0.100 -37.314 3.962 0.072 N6 #11 O1 #1 4.224 -0.050 0.017 -0.068 19.615 3.805 0.067 N6 #11 N1 #6 4.593 -0.044 0.010 -0.054 -30.590 3.962 0.072 N6 #11 N2 #7 2.910 1.459 2.516 -1.057 -35.991 3.962 0.072 N6 #11 N3 #8 4.188 -0.065 0.035 -0.100 -37.314 3.962 0.072 C1 #12 O2 #2 2.602 3.035 4.610 -1.575 -18.023 3.795 0.069 C1 #12 O3 #3 3.522 -0.048 0.176 -0.225 -13.383 3.795 0.069 C1 #12 O4 #4 4.119 -0.057 0.024 -0.081 -15.286 3.795 0.069 C1 #12 N1 #6 3.706 -0.060 0.139 -0.200 -10.027 3.914 0.070 C1 #12 N2 #7 4.115 -0.064 0.037 -0.101 -12.057 3.914 0.070 C1 #12 N6 #11 3.727 -0.054 0.162 -0.216 25.412 3.984 0.070 C2 #13 O2 #2 4.120 -0.057 0.024 -0.081 -15.286 3.795 0.069 C2 #13 O4 #4 2.602 3.037 4.612 -1.575 -18.024 3.795 0.069 C2 #13 O5 #5 3.522 -0.048 0.176 -0.225 -13.383 3.795 0.069 C2 #13 N1 #6 4.115 -0.064 0.037 -0.101 -12.057 3.914 0.070 C2 #13 N2 #7 3.706 -0.060 0.139 -0.200 -10.027 3.914 0.070 C2 #13 N5 #10 3.727 -0.054 0.162 -0.216 25.412 3.984 0.070 C3 #14 O2 #2 3.347 0.115 0.496 -0.381 -14.176 3.955 0.064 C3 #14 O3 #3 2.760 2.354 3.668 -1.313 -17.136 3.955 0.064 C3 #14 O4 #4 4.508 -0.043 0.012 -0.054 -14.084 3.955 0.064 C3 #14 O5 #5 4.187 -0.058 0.031 -0.089 -15.153 3.955 0.064 C3 #14 N6 #11 3.671 -0.005 0.287 -0.292 25.981 4.115 0.069 C3 #14 C2 #13 2.807 2.794 4.269 -1.475 11.964 4.075 0.067 C4 #15 O2 #2 4.509 -0.043 0.012 -0.054 -14.084 3.955 0.064 C4 #15 O3 #3 4.187 -0.058 0.031 -0.089 -15.153 3.955 0.064 C4 #15 O4 #4 3.347 0.115 0.496 -0.381 -14.177 3.955 0.064 C4 #15 O5 #5 2.760 2.355 3.668 -1.313 -17.136 3.955 0.064 C4 #15 N5 #10 3.671 -0.005 0.286 -0.291 25.981 4.115 0.069 C4 #15 C1 #12 2.807 2.794 4.269 -1.475 11.964 4.075 0.067 H1 #16 O2 #2 2.538 0.505 0.936 -0.431 0.000 3.368 0.034 H1 #16 N4 #9 3.396 -0.027 0.055 -0.081 0.000 3.563 0.030 H1 #16 N5 #10 2.648 0.690 1.145 -0.455 0.000 3.667 0.028 H1 #16 C3 #14 3.331 0.008 0.123 -0.115 0.000 3.793 0.025 H1 #16 C4 #15 3.828 -0.024 0.022 -0.046 0.000 3.793 0.025 H2 #17 O2 #2 2.661 0.251 0.569 -0.317 0.000 3.368 0.034 H2 #17 N4 #9 2.770 0.281 0.585 -0.304 0.000 3.563 0.030 H2 #17 N5 #10 2.800 0.339 0.657 -0.318 0.000 3.667 0.028 H2 #17 C3 #14 2.858 0.360 0.667 -0.307 0.000 3.793 0.025 H2 #17 C4 #15 3.136 0.077 0.246 -0.169 0.000 3.793 0.025 H3 #18 O4 #4 2.538 0.505 0.936 -0.431 0.000 3.368 0.034 H3 #18 N3 #8 3.396 -0.027 0.055 -0.081 0.000 3.563 0.030 H3 #18 N6 #11 2.648 0.690 1.145 -0.455 0.000 3.667 0.028 H3 #18 C3 #14 3.828 -0.024 0.022 -0.046 0.000 3.793 0.025 H3 #18 C4 #15 3.331 0.008 0.123 -0.114 0.000 3.793 0.025 H3 #18 H1 #16 2.475 0.057 0.198 -0.141 0.000 2.970 0.022 H3 #18 H2 #17 2.438 0.079 0.234 -0.155 0.000 2.970 0.022 H4 #19 O4 #4 2.661 0.251 0.569 -0.317 0.000 3.368 0.034 H4 #19 N3 #8 2.770 0.281 0.585 -0.304 0.000 3.563 0.030 H4 #19 N6 #11 2.800 0.339 0.657 -0.318 0.000 3.667 0.028 H4 #19 C3 #14 3.136 0.077 0.246 -0.169 0.000 3.793 0.025 H4 #19 C4 #15 2.858 0.360 0.667 -0.307 0.000 3.793 0.025 H4 #19 H1 #16 2.438 0.079 0.234 -0.155 0.000 2.970 0.022 H4 #19 H2 #17 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIPOTASSIUM 1,2-HYDRAZINE-BIS(MONOTHIOCARBOXYLATE) DIHYDRAT 981051413 New Structure Name/Conformational Index: FEZPOP ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C O1 #2 OM2 N1 #3 NC=S C1 #4 C=SN H1 #5 HNCS N1B #6 NC=S C1B #7 C=SN H1B #8 HNCS S1B #9 S=C O1B #10 OM2 OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 O1 #2 35 N1 #3 10 C1 #4 3 H1 #5 28 N1B #6 10 C1B #7 3 H1B #8 28 S1B #9 16 O1B #10 35 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 -1.000 N1 #3 0.000 C1 #4 0.000 H1 #5 0.000 N1B #6 0.000 C1B #7 0.000 H1B #8 0.000 S1B #9 0.000 O1B #10 -1.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 O1 #2 -0.861 N1 #3 -0.430 C1 #4 0.301 H1 #5 0.370 N1B #6 -0.430 C1B #7 0.301 H1B #8 0.370 S1B #9 -0.380 O1B #10 -0.861 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 1.20616 Bond Stretching 0.99531 Angle Bending 7.01496 Out-of-Plane Bending -0.40622 Stretch-Bend -0.98572 Bond Torsion Rotatable Bonds 0.83681 Ring Bonds 0.00000 Total Torsion 0.83681 Nonbonded vdW Repulsion 14.67540 vdW Attraction -6.85278 Net vdW 7.82262 Electrostatic -14.07160 RMS gradient = 2.65E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #4 16 3 0 1.693 1.665 0.028 0.255 4.735 O1 #2 C1 #4 35 3 0 1.247 1.237 0.010 0.074 11.012 N1 #3 C1 #4 10 3 0 1.385 1.369 0.016 0.100 5.829 N1 #3 H1 #5 10 28 0 1.014 1.015 -0.001 0.000 6.663 N1 #3 N1B #6 10 10 0 1.396 1.374 0.022 0.136 3.977 N1B #6 C1B #7 10 3 0 1.385 1.369 0.016 0.102 5.829 N1B #6 H1B #8 10 28 0 1.014 1.015 -0.001 0.000 6.663 C1B #7 S1B #9 3 16 0 1.693 1.665 0.028 0.255 4.735 C1B #7 O1B #10 3 35 0 1.247 1.237 0.010 0.073 11.012 TOTAL BOND STRAIN ENERGY = 0.9953 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 H1 3 10 28 0 123.070 120.277 2.793 0.096 0.575 C1 N1 #3 N1B 3 10 10 0 121.638 115.377 6.261 0.973 1.184 H1 N1 #3 N1B 28 10 10 0 113.728 114.715 -0.987 0.016 0.735 S1 C1 #4 O1 16 3 35 0 123.348 130.230 -6.882 1.121 1.030 S1 C1 #4 N1 16 3 10 0 115.954 123.150 -7.196 1.198 1.005 O1 C1 #4 N1 35 3 10 0 120.698 122.649 -1.951 0.103 1.223 N1 N1B #6 C1B 10 10 3 0 121.639 115.377 6.262 0.973 1.184 N1 N1B #6 H1B 10 10 28 0 113.731 114.715 -0.984 0.016 0.735 C1B N1B #6 H1B 3 10 28 0 123.064 120.277 2.787 0.096 0.575 N1B C1B #7 S1B 10 3 16 0 115.956 123.150 -7.194 1.197 1.005 N1B C1B #7 O1B 10 3 35 0 120.696 122.649 -1.953 0.104 1.223 S1B C1B #7 O1B 16 3 35 0 123.347 130.230 -6.883 1.121 1.030 TOTAL ANGLE STRAIN ENERGY = 7.0150 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 H1 3 10 28 0 123.070 2.793 0.016 0.015 0.137 H1 N1 #3 C1 28 10 3 0 123.070 2.793 -0.001 0.000 0.066 C1 N1 #3 N1B 3 10 10 0 121.638 6.261 0.016 0.074 0.300 N1B N1 #3 C1 10 10 3 0 121.638 6.261 0.022 0.105 0.300 H1 N1 #3 N1B 28 10 10 0 113.728 -0.987 -0.001 0.000 0.100 N1B N1 #3 H1 10 10 28 0 113.728 -0.987 0.022 -0.017 0.300 S1 C1 #4 O1 16 3 35 0 123.348 -6.882 0.028 -0.243 0.500 O1 C1 #4 S1 35 3 16 0 123.348 -6.882 0.010 -0.051 0.300 S1 C1 #4 N1 16 3 10 0 115.954 -7.196 0.028 -0.254 0.500 N1 C1 #4 S1 10 3 16 0 115.954 -7.196 0.016 -0.085 0.300 O1 C1 #4 N1 35 3 10 0 120.698 -1.951 0.010 -0.014 0.300 N1 C1 #4 O1 10 3 35 0 120.698 -1.951 0.016 -0.023 0.300 N1 N1B #6 C1B 10 10 3 0 121.639 6.262 0.022 0.105 0.300 C1B N1B #6 N1 3 10 10 0 121.639 6.262 0.016 0.075 0.300 N1 N1B #6 H1B 10 10 28 0 113.731 -0.984 0.022 -0.016 0.300 H1B N1B #6 N1 28 10 10 0 113.731 -0.984 -0.001 0.000 0.100 C1B N1B #6 H1B 3 10 28 0 123.064 2.787 0.016 0.015 0.137 H1B N1B #6 C1B 28 10 3 0 123.064 2.787 -0.001 0.000 0.066 N1B C1B #7 S1B 10 3 16 0 115.956 -7.194 0.016 -0.086 0.300 S1B C1B #7 N1B 16 3 10 0 115.956 -7.194 0.028 -0.254 0.500 N1B C1B #7 O1B 10 3 35 0 120.696 -1.953 0.016 -0.023 0.300 O1B C1B #7 N1B 35 3 10 0 120.696 -1.953 0.010 -0.014 0.300 S1B C1B #7 O1B 16 3 35 0 123.347 -6.883 0.028 -0.243 0.500 O1B C1B #7 S1B 35 3 16 0 123.347 -6.883 0.010 -0.050 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9857 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 H1 N1B #6 3 10 28 10 -12.864 -0.073 -0.020 C1 N1 N1B H1 #5 3 10 10 28 12.658 -0.070 -0.020 H1 N1 N1B C1 #4 28 10 10 3 -11.759 -0.061 -0.020 S1 C1 O1 N1 #3 16 3 35 10 -0.239 0.000 0.130 S1 C1 N1 O1 #2 16 3 10 35 0.222 0.000 0.130 O1 C1 N1 S1 #1 35 3 10 16 -0.232 0.000 0.130 N1 N1B C1B H1B #8 10 10 3 28 -12.667 -0.070 -0.020 N1 N1B H1B C1B #7 10 10 28 3 11.767 -0.061 -0.020 C1B N1B H1B N1 #3 3 10 28 10 -12.871 -0.073 -0.020 N1B C1B S1B O1B #10 10 3 16 35 -0.221 0.000 0.130 N1B C1B O1B S1B #9 10 3 35 16 0.231 0.000 0.130 S1B C1B O1B N1B #6 16 3 35 10 -0.238 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4062 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 N1 #3 H1 16 3 10 28 0 7.449 0.101 0.000 6.000 0.000 S1 C1 #4 N1 #3 N1B 16 3 10 10 0 172.290 0.108 0.000 6.000 0.000 O1 C1 #4 N1 #3 H1 35 3 10 28 0 -172.809 0.094 0.000 6.000 0.000 O1 C1 #4 N1 #3 N1B 35 3 10 10 0 -7.969 0.115 0.000 6.000 0.000 N1 N1B #6 C1B #7 S1B 10 10 3 16 0 172.284 0.108 0.000 6.000 0.000 N1 N1B #6 C1B #7 O1B 10 10 3 35 0 -7.974 0.115 0.000 6.000 0.000 C1 N1 #3 N1B #6 C1B 3 10 10 3 0 -165.013 0.000 0.000 0.000 0.000 C1 N1 #3 N1B #6 H1B 3 10 10 28 0 1.128 0.000 0.000 0.000 0.000 H1 N1 #3 N1B #6 C1B 28 10 10 3 0 1.137 0.000 0.000 0.000 0.000 H1 N1 #3 N1B #6 H1B 28 10 10 28 0 167.278 0.000 0.000 0.000 0.000 H1B N1B #6 C1B #7 S1B 28 10 3 16 0 7.452 0.101 0.000 6.000 0.000 H1B N1B #6 C1B #7 O1B 28 10 3 35 0 -172.805 0.094 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.8368 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -5.412 7.823 14.675 -6.853 -14.072 0.837 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #5 S1 #1 2.766 -0.025 0.053 -0.078 -12.434 2.912 0.028 N1B #6 S1 #1 3.935 -0.038 0.425 -0.462 10.211 4.358 0.119 N1B #6 O1 #2 2.761 3.950 5.828 -1.877 32.808 4.122 0.071 C1B #7 S1 #1 5.011 -0.079 0.021 -0.100 -7.504 4.387 0.120 C1B #7 O1 #2 4.132 -0.070 0.076 -0.146 -20.579 4.159 0.070 C1B #7 C1 #4 3.685 -0.045 0.180 -0.225 6.041 3.984 0.068 C1B #7 H1 #5 2.543 0.349 0.703 -0.354 10.696 3.299 0.033 H1B #8 O1 #2 2.384 0.016 0.103 -0.087 -43.466 2.768 0.016 H1B #8 C1 #4 2.543 0.349 0.703 -0.354 10.696 3.299 0.033 S1B #9 O1 #2 5.127 -0.092 0.025 -0.117 20.986 4.503 0.138 S1B #9 N1 #3 3.935 -0.038 0.425 -0.462 10.211 4.358 0.119 S1B #9 C1 #4 5.011 -0.079 0.021 -0.100 -7.504 4.387 0.120 S1B #9 H1B #8 2.766 -0.025 0.053 -0.078 -12.434 2.912 0.028 O1B #10 S1 #1 5.127 -0.092 0.025 -0.117 20.986 4.503 0.138 O1B #10 O1 #2 4.865 -0.053 0.015 -0.068 50.082 4.305 0.076 O1B #10 N1 #3 2.761 3.949 5.826 -1.877 32.807 4.122 0.071 O1B #10 C1 #4 4.132 -0.070 0.076 -0.146 -20.579 4.159 0.070 O1B #10 H1 #5 2.384 0.016 0.103 -0.087 -43.465 2.768 0.016 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-METHYL-8-PHENYL-1,4-DIHYDRO-6H-PYRIMIDO(1,2-B)-1,2,4,5-TE 981051413 New Structure Name/Conformational Index: FEZRUX RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 2 PI PAIR ON SP2-N 5 SUBRING 1 has 8 PI electrons PI PAIR ON SP2-N 2 SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN N1 #2 NC=O N2 #3 NC=N N3 #4 N=C N4 #5 NC=N N5 #6 N=C C1 #7 CR C2 #8 C=N C3 #9 CGD C4 #10 C=ON C5 #11 C=C C6 #12 C=C C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CB C12 #18 CB H1 #19 HNCN H2 #20 HNCN H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 N1 #2 10 N2 #3 40 N3 #4 9 N4 #5 40 N5 #6 9 C1 #7 1 C2 #8 3 C3 #9 3 C4 #10 3 C5 #11 2 C6 #12 2 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 37 C12 #18 37 H1 #19 28 H2 #20 28 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 N4 #5 0.000 N5 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 C12 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 N1 #2 -0.100 N2 #3 -0.470 N3 #4 -0.492 N4 #5 -0.408 N5 #6 -0.621 C1 #7 0.061 C2 #8 0.439 C3 #9 0.560 C4 #10 0.616 C5 #11 -0.136 C6 #12 0.143 C7 #13 0.028 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 C11 #17 -0.150 C12 #18 -0.150 H1 #19 0.400 H2 #20 0.400 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.150 H7 #25 0.150 H8 #26 0.150 H9 #27 0.150 H10 #28 0.150 H11 #29 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.90992 Bond Stretching 2.73966 Angle Bending 8.97851 Out-of-Plane Bending -0.36754 Stretch-Bend 0.50275 Bond Torsion Rotatable Bonds 6.08108 Ring Bonds 3.84327 Total Torsion 9.92434 Nonbonded vdW Repulsion 68.42752 vdW Attraction -32.00938 Net vdW 36.41814 Electrostatic -18.28595 RMS gradient = 3.63E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C4 #10 7 3 0 1.229 1.222 0.007 0.046 12.950 N1 #2 N2 #3 10 40 0 1.406 1.382 0.024 0.147 3.841 N1 #2 C3 #9 10 3 0 1.383 1.369 0.014 0.081 5.829 N1 #2 C4 #10 10 3 0 1.374 1.369 0.005 0.009 5.829 N2 #3 C2 #8 40 3 0 1.381 1.370 0.011 0.054 6.110 N2 #3 H1 #19 40 28 0 1.018 1.018 0.000 0.000 6.576 N3 #4 N4 #5 9 40 0 1.369 1.352 0.017 0.088 4.382 N3 #4 C2 #8 9 3 0 1.304 1.290 0.014 0.139 10.077 N4 #5 C3 #9 40 3 0 1.376 1.370 0.006 0.014 6.110 N4 #5 H2 #20 40 28 0 1.016 1.018 -0.002 0.002 6.576 N5 #6 C3 #9 9 3 0 1.300 1.290 0.010 0.075 10.077 N5 #6 C6 #12 9 2 1 1.378 1.360 0.018 0.144 6.385 C1 #7 C2 #8 1 3 0 1.510 1.492 0.018 0.094 4.190 C1 #7 H3 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #7 H4 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #7 H5 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #10 C5 #11 3 2 1 1.470 1.468 0.002 0.002 4.565 C5 #11 C6 #12 2 2 0 1.342 1.333 0.009 0.056 9.505 C5 #11 H6 #24 2 5 0 1.081 1.083 -0.002 0.001 5.170 C6 #12 C7 #13 2 37 1 1.483 1.449 0.034 0.397 5.007 C7 #13 C8 #14 37 37 0 1.403 1.374 0.029 0.326 5.573 C7 #13 C12 #18 37 37 0 1.404 1.374 0.030 0.343 5.573 C8 #14 C9 #15 37 37 0 1.397 1.374 0.023 0.205 5.573 C8 #14 H7 #25 37 5 0 1.088 1.084 0.004 0.007 5.306 C9 #15 C10 #16 37 37 0 1.393 1.374 0.019 0.137 5.573 C9 #15 H8 #26 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #16 C11 #17 37 37 0 1.393 1.374 0.019 0.141 5.573 C10 #16 H9 #27 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #17 C12 #18 37 37 0 1.398 1.374 0.024 0.217 5.573 C11 #17 H10 #28 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #18 H11 #29 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 2.7397 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #2 C3 40 10 3 0 118.833 113.680 5.153 0.682 1.216 N2 N1 #2 C4 40 10 3 0 117.759 113.680 4.079 0.431 1.216 C3 N1 #2 C4 3 10 3 0 123.383 120.274 3.109 0.147 0.709 N1 N2 #3 C2 10 40 3 0 116.371 111.261 5.110 0.701 1.269 N1 N2 #3 H1 10 40 28 0 113.852 109.725 4.127 0.290 0.799 C2 N2 #3 H1 3 40 28 0 119.838 114.808 5.030 0.375 0.700 N4 N3 #4 C2 40 9 3 0 114.188 109.440 4.748 0.652 1.365 N3 N4 #5 C3 9 40 3 0 125.172 119.822 5.350 0.668 1.106 N3 N4 #5 H2 9 40 28 0 117.725 112.549 5.176 0.438 0.774 C3 N4 #5 H2 3 40 28 0 115.268 114.808 0.460 0.003 0.700 C3 N5 #6 C6 3 9 2 1 117.934 109.856 8.078 1.677 1.242 C2 C1 #7 H3 3 1 5 0 110.846 108.385 2.461 0.085 0.650 C2 C1 #7 H4 3 1 5 0 109.477 108.385 1.092 0.017 0.650 C2 C1 #7 H5 3 1 5 0 109.230 108.385 0.845 0.010 0.650 H3 C1 #7 H4 5 1 5 0 109.107 108.836 0.271 0.001 0.516 H3 C1 #7 H5 5 1 5 0 109.109 108.836 0.273 0.001 0.516 H4 C1 #7 H5 5 1 5 0 109.045 108.836 0.209 0.000 0.516 N2 C2 #8 N3 40 3 9 0 125.996 128.078 -2.082 0.081 0.844 N2 C2 #8 C1 40 3 1 0 116.564 118.457 -1.893 0.078 0.979 N3 C2 #8 C1 9 3 1 0 117.440 119.788 -2.348 0.120 0.978 N1 C3 #9 N4 10 3 40 0 116.681 119.697 -3.016 0.223 1.093 N1 C3 #9 N5 10 3 9 0 121.778 120.697 1.081 0.028 1.105 N4 C3 #9 N5 40 3 9 0 121.535 128.078 -6.543 0.828 0.844 O1 C4 #10 N1 7 3 10 0 124.829 127.152 -2.323 0.109 0.907 O1 C4 #10 C5 7 3 2 1 121.064 122.623 -1.559 0.050 0.936 N1 C4 #10 C5 10 3 2 1 114.104 111.721 2.383 0.128 1.042 C4 C5 #11 C6 3 2 2 1 118.571 111.297 7.274 0.600 0.545 C4 C5 #11 H6 3 2 5 1 116.897 117.291 -0.394 0.002 0.487 C6 C5 #11 H6 2 2 5 0 124.527 121.004 3.523 0.142 0.535 N5 C6 #12 C5 9 2 2 1 124.207 123.536 0.671 0.009 0.960 N5 C6 #12 C7 9 2 37 2 116.950 119.536 -2.586 0.146 0.981 C5 C6 #12 C7 2 2 37 1 118.826 117.508 1.318 0.023 0.598 C6 C7 #13 C8 2 37 37 1 119.631 119.695 -0.064 0.000 0.712 C6 C7 #13 C12 2 37 37 1 121.925 119.695 2.230 0.076 0.712 C8 C7 #13 C12 37 37 37 0 118.429 119.977 -1.548 0.036 0.669 C7 C8 #14 C9 37 37 37 0 120.843 119.977 0.866 0.011 0.669 C7 C8 #14 H7 37 37 5 0 120.001 120.571 -0.570 0.004 0.563 C9 C8 #14 H7 37 37 5 0 119.156 120.571 -1.415 0.025 0.563 C8 C9 #15 C10 37 37 37 0 120.016 119.977 0.039 0.000 0.669 C8 C9 #15 H8 37 37 5 0 119.865 120.571 -0.706 0.006 0.563 C10 C9 #15 H8 37 37 5 0 120.118 120.571 -0.453 0.003 0.563 C9 C10 #16 C11 37 37 37 0 119.901 119.977 -0.076 0.000 0.669 C9 C10 #16 H9 37 37 5 0 120.013 120.571 -0.558 0.004 0.563 C11 C10 #16 H9 37 37 5 0 120.084 120.571 -0.487 0.003 0.563 C10 C11 #17 C12 37 37 37 0 120.097 119.977 0.120 0.000 0.669 C10 C11 #17 H10 37 37 5 0 119.948 120.571 -0.623 0.005 0.563 C12 C11 #17 H10 37 37 5 0 119.954 120.571 -0.617 0.005 0.563 C7 C12 #18 C11 37 37 37 0 120.704 119.977 0.727 0.008 0.669 C7 C12 #18 H11 37 37 5 0 120.685 120.571 0.114 0.000 0.563 C11 C12 #18 H11 37 37 5 0 118.604 120.571 -1.967 0.048 0.563 TOTAL ANGLE STRAIN ENERGY = 8.9785 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #2 C3 40 10 3 0 118.833 5.153 0.024 0.092 0.300 C3 N1 #2 N2 3 10 40 0 118.833 5.153 0.014 0.055 0.300 N2 N1 #2 C4 40 10 3 0 117.759 4.079 0.024 0.073 0.300 C4 N1 #2 N2 3 10 40 0 117.759 4.079 0.005 0.015 0.300 C3 N1 #2 C4 3 10 3 0 123.383 3.109 0.014 -0.024 -0.219 C4 N1 #2 C3 3 10 3 0 123.383 3.109 0.005 -0.008 -0.219 N1 N2 #3 C2 10 40 3 0 116.371 5.110 0.024 0.091 0.300 C2 N2 #3 N1 3 40 10 0 116.371 5.110 0.011 0.043 0.300 N1 N2 #3 H1 10 40 28 0 113.852 4.127 0.024 0.073 0.300 H1 N2 #3 N1 28 40 10 0 113.852 4.127 0.000 0.000 0.100 C2 N2 #3 H1 3 40 28 0 119.838 5.030 0.011 0.032 0.228 H1 N2 #3 C2 28 40 3 0 119.838 5.030 0.000 0.000 0.104 N4 N3 #4 C2 40 9 3 0 114.188 4.748 0.017 0.061 0.300 C2 N3 #4 N4 3 9 40 0 114.188 4.748 0.014 0.050 0.300 N3 N4 #5 C3 9 40 3 0 125.172 5.350 0.017 0.068 0.300 C3 N4 #5 N3 3 40 9 0 125.172 5.350 0.006 0.023 0.300 N3 N4 #5 H2 9 40 28 0 117.725 5.176 0.017 0.066 0.300 H2 N4 #5 N3 28 40 9 0 117.725 5.176 -0.002 -0.003 0.100 C3 N4 #5 H2 3 40 28 0 115.268 0.460 0.006 0.002 0.228 H2 N4 #5 C3 28 40 3 0 115.268 0.460 -0.002 0.000 0.104 C3 N5 #6 C6 3 9 2 1 117.934 8.078 0.010 0.062 0.300 C6 N5 #6 C3 2 9 3 1 117.934 8.078 0.018 0.110 0.300 C2 C1 #7 H3 3 1 5 0 110.846 2.461 0.018 0.017 0.157 H3 C1 #7 C2 5 1 3 0 110.846 2.461 0.000 0.000 0.115 C2 C1 #7 H4 3 1 5 0 109.477 1.092 0.018 0.008 0.157 H4 C1 #7 C2 5 1 3 0 109.477 1.092 0.001 0.000 0.115 C2 C1 #7 H5 3 1 5 0 109.230 0.845 0.018 0.006 0.157 H5 C1 #7 C2 5 1 3 0 109.230 0.845 0.001 0.000 0.115 H3 C1 #7 H4 5 1 5 0 109.107 0.271 0.000 0.000 0.115 H4 C1 #7 H3 5 1 5 0 109.107 0.271 0.001 0.000 0.115 H3 C1 #7 H5 5 1 5 0 109.109 0.273 0.000 0.000 0.115 H5 C1 #7 H3 5 1 5 0 109.109 0.273 0.001 0.000 0.115 H4 C1 #7 H5 5 1 5 0 109.045 0.209 0.001 0.000 0.115 H5 C1 #7 H4 5 1 5 0 109.045 0.209 0.001 0.000 0.115 N2 C2 #8 N3 40 3 9 0 125.996 -2.082 0.011 -0.015 0.260 N3 C2 #8 N2 9 3 40 0 125.996 -2.082 0.014 -0.050 0.680 N2 C2 #8 C1 40 3 1 0 116.564 -1.893 0.011 -0.016 0.300 C1 C2 #8 N2 1 3 40 0 116.564 -1.893 0.018 -0.026 0.300 N3 C2 #8 C1 9 3 1 0 117.440 -2.348 0.014 -0.025 0.300 C1 C2 #8 N3 1 3 9 0 117.440 -2.348 0.018 -0.032 0.300 N1 C3 #9 N4 10 3 40 0 116.681 -3.016 0.014 -0.032 0.300 N4 C3 #9 N1 40 3 10 0 116.681 -3.016 0.006 -0.013 0.300 N1 C3 #9 N5 10 3 9 0 121.778 1.081 0.014 0.011 0.300 N5 C3 #9 N1 9 3 10 0 121.778 1.081 0.010 0.008 0.300 N4 C3 #9 N5 40 3 9 0 121.535 -6.543 0.006 -0.025 0.260 N5 C3 #9 N4 9 3 40 0 121.535 -6.543 0.010 -0.115 0.680 O1 C4 #10 N1 7 3 10 0 124.829 -2.323 0.007 -0.032 0.771 N1 C4 #10 O1 10 3 7 0 124.829 -2.323 0.005 -0.010 0.353 O1 C4 #10 C5 7 3 2 1 121.064 -1.559 0.007 -0.022 0.794 C5 C4 #10 O1 2 3 7 1 121.064 -1.559 0.002 -0.002 0.214 N1 C4 #10 C5 10 3 2 1 114.104 2.383 0.005 0.017 0.600 C5 C4 #10 N1 2 3 10 1 114.104 2.383 0.002 0.004 0.298 C4 C5 #11 C6 3 2 2 2 118.571 7.274 0.002 0.005 0.112 C6 C5 #11 C4 2 2 3 2 118.571 7.274 0.009 0.026 0.155 C4 C5 #11 H6 3 2 5 1 116.897 -0.394 0.002 -0.001 0.264 H6 C5 #11 C4 5 2 3 1 116.897 -0.394 -0.002 0.000 0.156 C6 C5 #11 H6 2 2 5 0 124.527 3.523 0.009 0.017 0.207 H6 C5 #11 C6 5 2 2 0 124.527 3.523 -0.002 -0.002 0.157 N5 C6 #12 C5 9 2 2 2 124.207 0.671 0.018 0.009 0.300 C5 C6 #12 N5 2 2 9 2 124.207 0.671 0.009 0.005 0.300 N5 C6 #12 C7 9 2 37 3 116.950 -2.586 0.018 -0.035 0.300 C7 C6 #12 N5 37 2 9 3 116.950 -2.586 0.034 -0.067 0.300 C5 C6 #12 C7 2 2 37 2 118.826 1.318 0.009 0.004 0.143 C7 C6 #12 C5 37 2 2 2 118.826 1.318 0.034 0.020 0.172 C6 C7 #13 C8 2 37 37 1 119.631 -0.064 0.034 -0.002 0.321 C8 C7 #13 C6 37 37 2 1 119.631 -0.064 0.029 -0.001 0.235 C6 C7 #13 C12 2 37 37 1 121.925 2.230 0.034 0.062 0.321 C12 C7 #13 C6 37 37 2 1 121.925 2.230 0.030 0.040 0.235 C8 C7 #13 C12 37 37 37 0 118.429 -1.548 0.029 0.047 -0.411 C12 C7 #13 C8 37 37 37 0 118.429 -1.548 0.030 0.048 -0.411 C7 C8 #14 C9 37 37 37 0 120.843 0.866 0.029 -0.026 -0.411 C9 C8 #14 C7 37 37 37 0 120.843 0.866 0.023 -0.021 -0.411 C7 C8 #14 H7 37 37 5 0 120.001 -0.570 0.029 -0.011 0.250 H7 C8 #14 C7 5 37 37 0 120.001 -0.570 0.004 -0.002 0.279 C9 C8 #14 H7 37 37 5 0 119.156 -1.415 0.023 -0.021 0.250 H7 C8 #14 C9 5 37 37 0 119.156 -1.415 0.004 -0.004 0.279 C8 C9 #15 C10 37 37 37 0 120.016 0.039 0.023 -0.001 -0.411 C10 C9 #15 C8 37 37 37 0 120.016 0.039 0.019 -0.001 -0.411 C8 C9 #15 H8 37 37 5 0 119.865 -0.706 0.023 -0.010 0.250 H8 C9 #15 C8 5 37 37 0 119.865 -0.706 0.003 -0.001 0.279 C10 C9 #15 H8 37 37 5 0 120.118 -0.453 0.019 -0.005 0.250 H8 C9 #15 C10 5 37 37 0 120.118 -0.453 0.003 -0.001 0.279 C9 C10 #16 C11 37 37 37 0 119.901 -0.076 0.019 0.001 -0.411 C11 C10 #16 C9 37 37 37 0 119.901 -0.076 0.019 0.001 -0.411 C9 C10 #16 H9 37 37 5 0 120.013 -0.558 0.019 -0.007 0.250 H9 C10 #16 C9 5 37 37 0 120.013 -0.558 0.003 -0.001 0.279 C11 C10 #16 H9 37 37 5 0 120.084 -0.487 0.019 -0.006 0.250 H9 C10 #16 C11 5 37 37 0 120.084 -0.487 0.003 -0.001 0.279 C10 C11 #17 C12 37 37 37 0 120.097 0.120 0.019 -0.002 -0.411 C12 C11 #17 C10 37 37 37 0 120.097 0.120 0.024 -0.003 -0.411 C10 C11 #17 H10 37 37 5 0 119.948 -0.623 0.019 -0.007 0.250 H10 C11 #17 C10 5 37 37 0 119.948 -0.623 0.003 -0.001 0.279 C12 C11 #17 H10 37 37 5 0 119.954 -0.617 0.024 -0.009 0.250 H10 C11 #17 C12 5 37 37 0 119.954 -0.617 0.003 -0.001 0.279 C7 C12 #18 C11 37 37 37 0 120.704 0.727 0.030 -0.023 -0.411 C11 C12 #18 C7 37 37 37 0 120.704 0.727 0.024 -0.018 -0.411 C7 C12 #18 H11 37 37 5 0 120.685 0.114 0.030 0.002 0.250 H11 C12 #18 C7 5 37 37 0 120.685 0.114 0.003 0.000 0.279 C11 C12 #18 H11 37 37 5 0 118.604 -1.967 0.024 -0.029 0.250 H11 C12 #18 C11 5 37 37 0 118.604 -1.967 0.003 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5027 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C3 C4 #10 40 10 3 3 1.563 -0.001 -0.020 N2 N1 C4 C3 #9 40 10 3 3 -1.548 -0.001 -0.020 C3 N1 C4 N2 #3 3 10 3 40 1.640 -0.001 -0.020 N1 N2 C2 H1 #19 10 40 3 28 30.997 -0.105 -0.005 N1 N2 H1 C2 #8 10 40 28 3 -30.297 -0.101 -0.005 C2 N2 H1 N1 #2 3 40 28 10 32.134 -0.113 -0.005 N3 N4 C3 H2 #20 9 40 3 28 14.300 -0.022 -0.005 N3 N4 H2 C3 #9 9 40 28 3 -13.185 -0.019 -0.005 C3 N4 H2 N3 #4 3 40 28 9 12.901 -0.018 -0.005 N2 C2 N3 C1 #7 40 3 9 1 -0.145 0.000 0.130 N2 C2 C1 N3 #4 40 3 1 9 0.131 0.000 0.130 N3 C2 C1 N2 #3 9 3 1 40 -0.132 0.000 0.130 N1 C3 N4 N5 #6 10 3 40 9 -0.766 0.002 0.130 N1 C3 N5 N4 #5 10 3 9 40 0.805 0.002 0.130 N4 C3 N5 N1 #2 40 3 9 10 -0.803 0.002 0.130 O1 C4 N1 C5 #11 7 3 10 2 -0.604 0.001 0.116 O1 C4 C5 N1 #2 7 3 2 10 0.579 0.001 0.116 N1 C4 C5 O1 #1 10 3 2 7 -0.543 0.001 0.116 C4 C5 C6 H6 #24 3 2 2 5 0.714 0.000 0.012 C4 C5 H6 C6 #12 3 2 5 2 -0.703 0.000 0.012 C6 C5 H6 C4 #10 2 2 5 3 0.761 0.000 0.012 N5 C6 C5 C7 #13 9 2 2 37 -1.330 0.001 0.020 N5 C6 C7 C5 #11 9 2 37 2 1.234 0.001 0.020 C5 C6 C7 N5 #6 2 2 37 9 -1.255 0.001 0.020 C6 C7 C8 C12 #18 2 37 37 37 -1.190 0.001 0.031 C6 C7 C12 C8 #14 2 37 37 37 1.219 0.001 0.031 C8 C7 C12 C6 #12 37 37 37 2 -1.177 0.001 0.031 C7 C8 C9 H7 #25 37 37 37 5 0.000 0.000 0.015 C7 C8 H7 C9 #15 37 37 5 37 0.000 0.000 0.015 C9 C8 H7 C7 #13 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H8 #26 37 37 37 5 0.248 0.000 0.015 C8 C9 H8 C10 #16 37 37 5 37 -0.248 0.000 0.015 C10 C9 H8 C8 #14 37 37 5 37 0.249 0.000 0.015 C9 C10 C11 H9 #27 37 37 37 5 0.438 0.000 0.015 C9 C10 H9 C11 #17 37 37 5 37 -0.438 0.000 0.015 C11 C10 H9 C9 #15 37 37 5 37 0.438 0.000 0.015 C10 C11 C12 H10 #28 37 37 37 5 0.401 0.000 0.015 C10 C11 H10 C12 #18 37 37 5 37 -0.401 0.000 0.015 C12 C11 H10 C10 #16 37 37 5 37 0.401 0.000 0.015 C7 C12 C11 H11 #29 37 37 37 5 -0.829 0.000 0.015 C7 C12 H11 C11 #17 37 37 5 37 0.829 0.000 0.015 C11 C12 H11 C7 #13 37 37 5 37 -0.812 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3675 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C4 #10 N1 #2 N2 7 3 10 40 0 -4.304 0.034 0.000 6.000 0.000 O1 C4 #10 N1 #2 C3 7 3 10 3 0 177.549 -0.001 0.776 -0.585 -0.145 O1 C4 #10 C5 #11 C6 7 3 2 2 1 -177.928 0.003 0.362 1.978 0.000 O1 C4 #10 C5 #11 H6 7 3 2 5 1 2.873 0.005 0.000 2.046 0.000 N1 N2 #3 C2 #8 N3 10 40 3 9 0 15.162 0.267 0.000 3.900 0.000 N1 N2 #3 C2 #8 C1 10 40 3 1 0 -165.001 0.261 0.000 3.900 0.000 N1 C3 #9 N4 #5 N3 10 3 40 9 0 10.457 0.128 0.000 3.900 0.000 N1 C3 #9 N4 #5 H2 10 3 40 28 0 174.607 0.034 0.000 3.900 0.000 N1 C3 #9 N5 #6 C6 10 3 9 2 0 -0.402 0.001 0.000 16.000 0.000 N1 C4 #10 C5 #11 C6 10 3 2 2 1 1.438 0.475 0.095 1.583 0.380 N1 C4 #10 C5 #11 H6 10 3 2 5 1 -177.761 0.003 0.000 1.395 0.227 N2 N1 #2 C3 #9 N4 40 10 3 40 0 4.126 0.031 0.000 6.000 0.000 N2 N1 #2 C3 #9 N5 40 10 3 9 0 -176.775 0.019 0.000 6.000 0.000 N2 N1 #2 C4 #10 C5 40 10 3 2 2 176.357 0.024 0.000 6.000 0.000 N2 C2 #8 N3 #4 N4 40 3 9 40 0 -1.781 0.015 0.000 16.000 0.000 N2 C2 #8 C1 #7 H3 40 3 1 5 0 -175.273 0.007 0.000 0.400 0.300 N2 C2 #8 C1 #7 H4 40 3 1 5 0 -54.863 0.273 0.000 0.400 0.300 N2 C2 #8 C1 #7 H5 40 3 1 5 0 64.474 0.330 0.000 0.400 0.300 N3 N4 #5 C3 #9 N5 9 40 3 9 0 -168.644 0.151 0.000 3.900 0.000 N3 C2 #8 N2 #3 H1 9 3 40 28 0 158.742 0.509 1.496 4.369 -0.417 N3 C2 #8 C1 #7 H3 9 3 1 5 0 4.579 0.298 0.000 0.400 0.300 N3 C2 #8 C1 #7 H4 9 3 1 5 0 124.989 0.563 0.000 0.400 0.300 N3 C2 #8 C1 #7 H5 9 3 1 5 0 -115.674 0.621 0.000 0.400 0.300 N4 N3 #4 C2 #8 C1 40 9 3 1 0 178.383 0.013 0.000 16.000 0.000 N4 C3 #9 N1 #2 C4 40 3 10 3 0 -177.746 0.009 0.000 6.000 0.000 N4 C3 #9 N5 #6 C6 40 3 9 2 0 178.653 0.009 0.000 16.000 0.000 N5 C3 #9 N1 #2 C4 9 3 10 3 0 1.353 0.003 0.000 6.000 0.000 N5 C3 #9 N4 #5 H2 9 3 40 28 0 -4.494 1.109 1.496 4.369 -0.417 N5 C6 #12 C5 #11 C4 9 2 2 3 0 -0.681 0.002 0.000 12.000 0.000 N5 C6 #12 C5 #11 H6 9 2 2 5 0 178.452 0.009 0.000 12.000 0.000 N5 C6 #12 C7 #13 C8 9 2 37 37 1 -43.872 0.961 0.000 2.000 0.000 N5 C6 #12 C7 #13 C12 9 2 37 37 1 134.725 1.010 0.000 2.000 0.000 C1 C2 #8 N2 #3 H1 1 3 40 28 0 -21.420 0.520 0.000 3.900 0.000 C2 N2 #3 N1 #2 C3 3 40 10 3 0 -15.697 0.000 0.000 0.000 0.000 C2 N2 #3 N1 #2 C4 3 40 10 3 0 166.070 0.000 0.000 0.000 0.000 C2 N3 #4 N4 #5 C3 3 9 40 3 0 -11.781 0.150 0.000 3.600 0.000 C2 N3 #4 N4 #5 H2 3 9 40 28 0 -175.578 0.021 0.000 3.600 0.000 C3 N1 #2 N2 #3 H1 3 10 40 28 0 -161.428 0.000 0.000 0.000 0.000 C3 N1 #2 C4 #10 C5 3 10 3 2 2 -1.789 0.006 0.000 6.000 0.000 C3 N5 #6 C6 #12 C5 3 9 2 2 1 0.125 0.000 0.000 1.800 0.000 C3 N5 #6 C6 #12 C7 3 9 2 37 1 178.633 0.001 0.000 1.800 0.000 C4 N1 #2 N2 #3 H1 3 10 40 28 0 20.339 0.000 0.000 0.000 0.000 C4 C5 #11 C6 #12 C7 3 2 2 37 0 -179.163 0.003 0.000 12.000 0.000 C5 C6 #12 C7 #13 C8 2 2 37 37 1 134.720 1.151 0.000 1.542 0.434 C5 C6 #12 C7 #13 C12 2 2 37 37 1 -46.683 0.867 0.000 1.542 0.434 C6 C7 #13 C8 #14 C9 2 37 37 37 0 179.781 0.000 0.000 7.000 0.000 C6 C7 #13 C8 #14 H7 2 37 37 5 0 -0.235 0.000 0.000 7.000 0.000 C6 C7 #13 C12 #18 C11 2 37 37 37 0 -179.723 0.000 0.000 7.000 0.000 C6 C7 #13 C12 #18 H11 2 37 37 5 0 -0.686 0.001 0.000 7.000 0.000 C7 C6 #12 C5 #11 H6 37 2 2 5 0 -0.030 0.000 0.000 12.000 0.000 C7 C8 #14 C9 #15 C10 37 37 37 37 0 -0.443 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 H8 37 37 37 5 0 179.843 0.000 0.000 7.000 0.000 C7 C12 #18 C11 #17 C10 37 37 37 37 0 0.395 0.000 0.000 7.000 0.000 C7 C12 #18 C11 #17 H10 37 37 37 5 0 179.931 0.000 0.000 7.000 0.000 C8 C7 #13 C12 #18 C11 37 37 37 37 0 -1.109 0.003 0.000 7.000 0.000 C8 C7 #13 C12 #18 H11 37 37 37 5 0 177.927 0.009 0.000 7.000 0.000 C8 C9 #15 C10 #16 C11 37 37 37 37 0 -0.298 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H9 37 37 37 5 0 -179.792 0.000 0.000 7.000 0.000 C9 C8 #14 C7 #13 C12 37 37 37 37 0 1.134 0.003 0.000 7.000 0.000 C9 C10 #16 C11 #17 C12 37 37 37 37 0 0.321 0.000 0.000 7.000 0.000 C9 C10 #16 C11 #17 H10 37 37 37 5 0 -179.215 0.001 0.000 7.000 0.000 C10 C9 #15 C8 #14 H7 37 37 37 5 0 179.572 0.000 0.000 7.000 0.000 C10 C11 #17 C12 #18 H11 37 37 37 5 0 -178.661 0.004 0.000 7.000 0.000 C11 C10 #16 C9 #15 H8 37 37 37 5 0 179.415 0.001 0.000 7.000 0.000 C12 C7 #13 C8 #14 H7 37 37 37 5 0 -178.881 0.003 0.000 7.000 0.000 C12 C11 #17 C10 #16 H9 37 37 37 5 0 179.816 0.000 0.000 7.000 0.000 H7 C8 #14 C9 #15 H8 5 37 37 5 0 -0.142 0.000 0.000 7.000 0.000 H8 C9 #15 C10 #16 H9 5 37 37 5 0 -0.079 0.000 0.000 7.000 0.000 H9 C10 #16 C11 #17 H10 5 37 37 5 0 0.279 0.000 0.000 7.000 0.000 H10 C11 #17 C12 #18 H11 5 37 37 5 0 0.875 0.002 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.9243 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 24.213 36.418 68.428 -32.009 -18.286 6.081 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #3 O1 #1 2.742 1.346 2.348 -1.002 23.899 3.717 0.070 N3 #4 N1 #2 2.796 1.629 2.750 -1.121 4.305 3.841 0.072 N4 #5 N2 #3 2.680 3.020 4.617 -1.597 17.493 3.890 0.072 N5 #6 O1 #1 4.053 -0.054 0.019 -0.073 28.649 3.655 0.072 N5 #6 N2 #3 3.605 -0.058 0.160 -0.218 19.889 3.841 0.072 N5 #6 N3 #4 3.606 -0.064 0.135 -0.199 20.814 3.789 0.072 C1 #7 N1 #2 3.726 -0.062 0.130 -0.193 -0.402 3.914 0.070 C1 #7 N4 #5 3.641 -0.050 0.173 -0.224 -1.679 3.914 0.070 C2 #8 O1 #1 4.091 -0.054 0.023 -0.078 -20.066 3.776 0.066 C2 #8 N5 #6 4.004 -0.067 0.048 -0.115 -22.332 3.892 0.069 C3 #9 O1 #1 3.567 -0.056 0.135 -0.190 -21.976 3.776 0.066 C3 #9 C1 #7 4.211 -0.060 0.031 -0.091 2.662 3.961 0.068 C3 #9 C2 #8 2.707 3.272 4.911 -1.639 22.208 3.984 0.068 C4 #10 N3 #4 4.162 -0.060 0.029 -0.089 -23.876 3.892 0.069 C4 #10 N4 #5 3.639 -0.045 0.188 -0.233 -16.955 3.938 0.070 C4 #10 N5 #6 2.824 1.623 2.721 -1.098 -33.126 3.892 0.069 C4 #10 C2 #8 3.605 -0.024 0.236 -0.260 18.413 3.984 0.068 C5 #11 N2 #3 3.687 -0.029 0.223 -0.253 4.248 4.055 0.068 C5 #11 N4 #5 4.116 -0.067 0.056 -0.123 4.409 4.055 0.068 C5 #11 C3 #9 2.742 3.738 5.514 -1.776 -6.774 4.095 0.067 C6 #12 O1 #1 3.538 -0.020 0.216 -0.236 -5.641 3.916 0.061 C6 #12 N1 #2 2.674 4.386 6.368 -1.982 -1.304 4.055 0.068 C6 #12 N2 #3 4.079 -0.068 0.063 -0.131 -5.391 4.055 0.068 C6 #12 N4 #5 3.580 0.013 0.318 -0.306 -3.992 4.055 0.068 C7 #13 N1 #2 4.157 -0.066 0.049 -0.115 -0.224 4.055 0.068 C7 #13 C3 #9 3.630 0.005 0.299 -0.294 1.076 4.095 0.067 C7 #13 C4 #10 3.786 -0.044 0.179 -0.223 1.135 4.095 0.067 C8 #14 N5 #6 2.947 1.359 2.340 -0.981 7.740 4.015 0.066 C8 #14 C3 #9 4.199 -0.065 0.049 -0.114 -6.565 4.095 0.067 C8 #14 C5 #11 3.587 0.086 0.461 -0.375 1.393 4.193 0.068 C9 #15 N5 #6 4.298 -0.057 0.027 -0.085 7.113 4.015 0.066 C9 #15 C5 #11 4.779 -0.045 0.012 -0.057 1.399 4.193 0.068 C9 #15 C6 #12 3.786 -0.021 0.242 -0.264 -1.389 4.193 0.068 C10 #16 C6 #12 4.296 -0.066 0.050 -0.116 -1.634 4.193 0.068 C10 #16 C7 #13 2.813 3.711 5.487 -1.776 -0.371 4.193 0.068 C11 #17 C5 #11 4.371 -0.064 0.040 -0.103 1.528 4.193 0.068 C11 #17 C6 #12 3.805 -0.027 0.228 -0.255 -1.382 4.193 0.068 C11 #17 C8 #14 2.786 4.079 5.967 -1.888 1.976 4.193 0.068 C12 #18 N5 #6 3.621 -0.020 0.241 -0.260 6.319 4.015 0.066 C12 #18 C3 #9 4.728 -0.042 0.010 -0.052 -5.838 4.095 0.067 C12 #18 C4 #10 4.447 -0.055 0.023 -0.078 -6.819 4.095 0.067 C12 #18 C5 #11 3.022 1.726 2.852 -1.126 1.649 4.193 0.068 C12 #18 C9 #15 2.788 4.048 5.927 -1.879 1.974 4.193 0.068 H1 #19 O1 #1 2.387 -0.019 0.025 -0.044 -31.063 2.443 0.019 H1 #19 C1 #7 2.637 0.177 0.447 -0.271 2.262 3.276 0.033 H1 #19 C3 #9 3.263 -0.033 0.038 -0.070 16.840 3.299 0.033 H1 #19 C4 #10 2.502 0.439 0.832 -0.393 24.032 3.299 0.033 H2 #20 N5 #6 2.498 -0.017 0.024 -0.042 -24.280 2.561 0.018 H2 #20 C2 #8 3.163 -0.030 0.056 -0.086 13.613 3.299 0.033 H3 #21 N2 #3 3.379 -0.026 0.058 -0.084 0.000 3.563 0.030 H3 #21 N3 #4 2.505 0.829 1.359 -0.530 0.000 3.489 0.031 H3 #21 N4 #5 3.869 -0.024 0.010 -0.035 0.000 3.563 0.030 H4 #22 N2 #3 2.708 0.387 0.738 -0.351 0.000 3.563 0.030 H4 #22 N3 #4 3.146 -0.009 0.113 -0.122 0.000 3.489 0.031 H4 #22 H1 #19 2.726 -0.021 0.029 -0.049 0.000 2.792 0.021 H5 #23 N2 #3 2.772 0.277 0.580 -0.303 0.000 3.563 0.030 H5 #23 N3 #4 3.090 0.003 0.141 -0.137 0.000 3.489 0.031 H5 #23 H1 #19 2.624 -0.017 0.046 -0.063 0.000 2.792 0.021 H6 #24 O1 #1 2.596 0.258 0.588 -0.330 -8.049 3.280 0.036 H6 #24 N1 #2 3.357 -0.025 0.063 -0.088 -1.096 3.563 0.030 H6 #24 N5 #6 3.402 -0.031 0.043 -0.074 -6.721 3.489 0.031 H6 #24 C3 #9 3.823 -0.025 0.014 -0.039 7.202 3.633 0.027 H6 #24 C7 #13 2.701 0.718 1.159 -0.440 0.386 3.793 0.025 H6 #24 C8 #14 3.902 -0.024 0.017 -0.041 -1.891 3.793 0.025 H6 #24 C12 #18 2.865 0.348 0.650 -0.302 -2.563 3.793 0.025 H7 #25 N5 #6 2.724 0.274 0.584 -0.310 -11.150 3.489 0.031 H7 #25 C3 #9 3.856 -0.024 0.013 -0.037 7.141 3.633 0.027 H7 #25 C5 #11 3.845 -0.024 0.021 -0.045 -1.734 3.793 0.025 H7 #25 C6 #12 2.703 0.712 1.151 -0.438 1.935 3.793 0.025 H7 #25 C10 #16 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H7 #25 C11 #17 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H7 #25 C12 #18 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #26 C7 #13 3.417 -0.007 0.090 -0.097 0.306 3.793 0.025 H8 #26 C11 #17 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H8 #26 C12 #18 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H8 #26 H7 #25 2.469 0.060 0.204 -0.144 2.225 2.970 0.022 H9 #27 C7 #13 3.900 -0.024 0.017 -0.041 0.358 3.793 0.025 H9 #27 C8 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H9 #27 C12 #18 3.404 -0.005 0.095 -0.100 -1.622 3.793 0.025 H9 #27 H8 #26 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H10 #28 C7 #13 3.418 -0.007 0.090 -0.097 0.306 3.793 0.025 H10 #28 C8 #14 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H10 #28 C9 #15 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H10 #28 H9 #27 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H11 #29 C5 #11 2.864 0.349 0.652 -0.303 -2.318 3.793 0.025 H11 #29 C6 #12 2.763 0.553 0.935 -0.382 1.894 3.793 0.025 H11 #29 C8 #14 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H11 #29 C9 #15 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H11 #29 C10 #16 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H11 #29 H6 #24 2.550 0.024 0.140 -0.116 2.874 2.970 0.022 H11 #29 H10 #28 2.461 0.065 0.211 -0.146 2.231 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(P-NITROBENZOYL)TETRAHYDRO-2H-1,2-OXAZINE 981051413 New Structure Name/Conformational Index: FIBLIL RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON O OR S 2 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O O1 #2 OR C1 #3 CR C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 C=ON O2 #8 O=CN C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB N2 #15 NO2 O3 #16 O2N O4 #17 O2N H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 O1 #2 6 C1 #3 1 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 3 O2 #8 7 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 N2 #15 45 O3 #16 32 O4 #17 32 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 O2 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 N2 #15 0.000 O3 #16 0.000 O4 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.325 O1 #2 -0.316 C1 #3 0.280 C2 #4 0.000 C3 #5 0.000 C4 #6 0.300 C5 #7 0.544 O2 #8 -0.570 C6 #9 0.086 C7 #10 -0.150 C8 #11 -0.150 C9 #12 0.133 C10 #13 -0.150 C11 #14 -0.150 N2 #15 0.907 O3 #16 -0.520 O4 #17 -0.520 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 86.78847 Bond Stretching 3.59804 Angle Bending 6.24257 Out-of-Plane Bending -4.13969 Stretch-Bend 1.25477 Bond Torsion Rotatable Bonds 8.34275 Ring Bonds -5.44985 Total Torsion 2.89289 Nonbonded vdW Repulsion 66.71572 vdW Attraction -33.32671 Net vdW 33.38901 Electrostatic 43.55088 RMS gradient = 3.64E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 O1 #2 10 6 0 1.430 1.410 0.020 0.162 5.982 N1 #1 C4 #6 10 1 0 1.458 1.436 0.022 0.160 4.664 N1 #1 C5 #7 10 3 0 1.396 1.369 0.027 0.293 5.829 O1 #2 C1 #3 6 1 0 1.433 1.418 0.015 0.076 5.047 C1 #3 C2 #4 1 1 0 1.525 1.508 0.017 0.088 4.258 C1 #3 H5 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #3 H6 #23 1 5 0 1.097 1.093 0.004 0.004 4.766 C2 #4 C3 #5 1 1 0 1.528 1.508 0.020 0.120 4.258 C2 #4 H7 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #4 H8 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #5 C4 #6 1 1 0 1.525 1.508 0.017 0.087 4.258 C3 #5 H9 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #5 H10 #27 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #6 H11 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #6 H12 #29 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #7 O2 #8 3 7 0 1.231 1.222 0.009 0.067 12.950 C5 #7 C6 #9 3 37 1 1.491 1.457 0.034 0.341 4.488 C6 #9 C7 #10 37 37 0 1.402 1.374 0.028 0.295 5.573 C6 #9 C11 #14 37 37 0 1.403 1.374 0.029 0.315 5.573 C7 #10 C8 #11 37 37 0 1.399 1.374 0.025 0.233 5.573 C7 #10 H1 #18 37 5 0 1.087 1.084 0.003 0.003 5.306 C8 #11 C9 #12 37 37 0 1.402 1.374 0.028 0.299 5.573 C8 #11 H2 #19 37 5 0 1.088 1.084 0.004 0.007 5.306 C9 #12 C10 #13 37 37 0 1.401 1.374 0.027 0.282 5.573 C9 #12 N2 #15 37 45 0 1.469 1.431 0.038 0.450 4.705 C10 #13 C11 #14 37 37 0 1.398 1.374 0.024 0.224 5.573 C10 #13 H3 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C11 #14 H4 #21 37 5 0 1.089 1.084 0.005 0.010 5.306 N2 #15 O3 #16 45 32 0 1.239 1.233 0.006 0.025 9.420 N2 #15 O4 #17 45 32 0 1.239 1.233 0.006 0.028 9.420 TOTAL BOND STRAIN ENERGY = 3.5980 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #1 C4 6 10 1 0 109.290 108.865 0.425 0.005 1.179 O1 N1 #1 C5 6 10 3 0 112.418 110.133 2.285 0.108 0.960 C4 N1 #1 C5 1 10 3 0 118.189 119.600 -1.411 0.036 0.821 N1 O1 #2 C1 10 6 1 0 108.433 105.317 3.116 0.345 1.656 O1 C1 #3 C2 6 1 1 0 109.279 108.133 1.146 0.028 0.992 O1 C1 #3 H5 6 1 5 0 107.849 108.577 -0.728 0.009 0.781 O1 C1 #3 H6 6 1 5 0 109.806 108.577 1.229 0.026 0.781 C2 C1 #3 H5 1 1 5 0 110.171 110.549 -0.378 0.002 0.636 C2 C1 #3 H6 1 1 5 0 111.742 110.549 1.193 0.020 0.636 H5 C1 #3 H6 5 1 5 0 107.908 108.836 -0.928 0.010 0.516 C1 C2 #4 C3 1 1 1 0 110.241 109.608 0.633 0.007 0.851 C1 C2 #4 H7 1 1 5 0 110.649 110.549 0.100 0.000 0.636 C1 C2 #4 H8 1 1 5 0 109.072 110.549 -1.477 0.031 0.636 C3 C2 #4 H7 1 1 5 0 110.565 110.549 0.016 0.000 0.636 C3 C2 #4 H8 1 1 5 0 108.477 110.549 -2.072 0.061 0.636 H7 C2 #4 H8 5 1 5 0 107.762 108.836 -1.074 0.013 0.516 C2 C3 #5 C4 1 1 1 0 110.633 109.608 1.025 0.019 0.851 C2 C3 #5 H9 1 1 5 0 110.423 110.549 -0.126 0.000 0.636 C2 C3 #5 H10 1 1 5 0 108.801 110.549 -1.748 0.043 0.636 C4 C3 #5 H9 1 1 5 0 110.426 110.549 -0.123 0.000 0.636 C4 C3 #5 H10 1 1 5 0 109.202 110.549 -1.347 0.026 0.636 H9 C3 #5 H10 5 1 5 0 107.273 108.836 -1.563 0.028 0.516 N1 C4 #6 C3 10 1 1 0 110.018 109.960 0.058 0.000 1.050 N1 C4 #6 H11 10 1 5 0 109.350 107.646 1.704 0.047 0.740 N1 C4 #6 H12 10 1 5 0 108.371 107.646 0.725 0.008 0.740 C3 C4 #6 H11 1 1 5 0 110.030 110.549 -0.519 0.004 0.636 C3 C4 #6 H12 1 1 5 0 111.170 110.549 0.621 0.005 0.636 H11 C4 #6 H12 5 1 5 0 107.846 108.836 -0.990 0.011 0.516 N1 C5 #7 O2 10 3 7 0 123.383 127.152 -3.769 0.290 0.907 N1 C5 #7 C6 10 3 37 1 118.435 112.495 5.940 0.816 1.101 O2 C5 #7 C6 7 3 37 1 118.128 119.968 -1.840 0.055 0.734 C5 C6 #9 C7 3 37 37 1 121.857 114.475 7.382 0.904 0.798 C5 C6 #9 C11 3 37 37 1 118.339 114.475 3.864 0.254 0.798 C7 C6 #9 C11 37 37 37 0 119.744 119.977 -0.233 0.001 0.669 C6 C7 #10 C8 37 37 37 0 120.226 119.977 0.249 0.001 0.669 C6 C7 #10 H1 37 37 5 0 120.470 120.571 -0.101 0.000 0.563 C8 C7 #10 H1 37 37 5 0 119.302 120.571 -1.269 0.020 0.563 C7 C8 #11 C9 37 37 37 0 119.584 119.977 -0.393 0.002 0.669 C7 C8 #11 H2 37 37 5 0 119.107 120.571 -1.464 0.027 0.563 C9 C8 #11 H2 37 37 5 0 121.308 120.571 0.737 0.007 0.563 C8 C9 #12 C10 37 37 37 0 120.597 119.977 0.620 0.006 0.669 C8 C9 #12 N2 37 37 45 0 119.675 112.337 7.338 1.248 1.114 C10 C9 #12 N2 37 37 45 0 119.727 112.337 7.390 1.265 1.114 C9 C10 #13 C11 37 37 37 0 119.440 119.977 -0.537 0.004 0.669 C9 C10 #13 H3 37 37 5 0 121.461 120.571 0.890 0.010 0.563 C11 C10 #13 H3 37 37 5 0 119.098 120.571 -1.473 0.027 0.563 C6 C11 #14 C10 37 37 37 0 120.389 119.977 0.412 0.002 0.669 C6 C11 #14 H4 37 37 5 0 119.946 120.571 -0.625 0.005 0.563 C10 C11 #14 H4 37 37 5 0 119.664 120.571 -0.907 0.010 0.563 C9 N2 #15 O3 37 45 32 0 117.752 117.857 -0.105 0.000 1.298 C9 N2 #15 O4 37 45 32 0 117.676 117.857 -0.181 0.001 1.298 O3 N2 #15 O4 32 45 32 0 124.572 128.036 -3.464 0.395 1.467 TOTAL ANGLE STRAIN ENERGY = 6.2426 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #1 C4 6 10 1 0 109.290 0.425 0.020 0.008 0.374 C4 N1 #1 O1 1 10 6 0 109.290 0.425 0.022 -0.001 -0.024 O1 N1 #1 C5 6 10 3 0 112.418 2.285 0.020 0.058 0.513 C5 N1 #1 O1 3 10 6 0 112.418 2.285 0.027 0.077 0.497 C4 N1 #1 C5 1 10 3 0 118.189 -1.411 0.022 0.002 -0.021 C5 N1 #1 C4 3 10 1 0 118.189 -1.411 0.027 -0.033 0.340 N1 O1 #2 C1 10 6 1 0 108.433 3.116 0.020 0.046 0.300 C1 O1 #2 N1 1 6 10 0 108.433 3.116 0.015 0.035 0.300 O1 C1 #3 C2 6 1 1 0 109.279 1.146 0.015 0.018 0.417 C2 C1 #3 O1 1 1 6 0 109.279 1.146 0.017 0.009 0.173 O1 C1 #3 H5 6 1 5 0 107.849 -0.728 0.015 -0.012 0.436 H5 C1 #3 O1 5 1 6 0 107.849 -0.728 0.001 0.000 0.013 O1 C1 #3 H6 6 1 5 0 109.806 1.229 0.015 0.020 0.436 H6 C1 #3 O1 5 1 6 0 109.806 1.229 0.004 0.000 0.013 C2 C1 #3 H5 1 1 5 0 110.171 -0.378 0.017 -0.004 0.227 H5 C1 #3 C2 5 1 1 0 110.171 -0.378 0.001 0.000 0.070 C2 C1 #3 H6 1 1 5 0 111.742 1.193 0.017 0.012 0.227 H6 C1 #3 C2 5 1 1 0 111.742 1.193 0.004 0.001 0.070 H5 C1 #3 H6 5 1 5 0 107.908 -0.928 0.001 0.000 0.115 H6 C1 #3 H5 5 1 5 0 107.908 -0.928 0.004 -0.001 0.115 C1 C2 #4 C3 1 1 1 0 110.241 0.633 0.017 0.006 0.206 C3 C2 #4 C1 1 1 1 0 110.241 0.633 0.020 0.007 0.206 C1 C2 #4 H7 1 1 5 0 110.649 0.100 0.017 0.001 0.227 H7 C2 #4 C1 5 1 1 0 110.649 0.100 0.002 0.000 0.070 C1 C2 #4 H8 1 1 5 0 109.072 -1.477 0.017 -0.015 0.227 H8 C2 #4 C1 5 1 1 0 109.072 -1.477 0.004 -0.001 0.070 C3 C2 #4 H7 1 1 5 0 110.565 0.016 0.020 0.000 0.227 H7 C2 #4 C3 5 1 1 0 110.565 0.016 0.002 0.000 0.070 C3 C2 #4 H8 1 1 5 0 108.477 -2.072 0.020 -0.024 0.227 H8 C2 #4 C3 5 1 1 0 108.477 -2.072 0.004 -0.001 0.070 H7 C2 #4 H8 5 1 5 0 107.762 -1.074 0.002 -0.001 0.115 H8 C2 #4 H7 5 1 5 0 107.762 -1.074 0.004 -0.001 0.115 C2 C3 #5 C4 1 1 1 0 110.633 1.025 0.020 0.011 0.206 C4 C3 #5 C2 1 1 1 0 110.633 1.025 0.017 0.009 0.206 C2 C3 #5 H9 1 1 5 0 110.423 -0.126 0.020 -0.001 0.227 H9 C3 #5 C2 5 1 1 0 110.423 -0.126 0.002 0.000 0.070 C2 C3 #5 H10 1 1 5 0 108.801 -1.748 0.020 -0.020 0.227 H10 C3 #5 C2 5 1 1 0 108.801 -1.748 0.004 -0.001 0.070 C4 C3 #5 H9 1 1 5 0 110.426 -0.123 0.017 -0.001 0.227 H9 C3 #5 C4 5 1 1 0 110.426 -0.123 0.002 0.000 0.070 C4 C3 #5 H10 1 1 5 0 109.202 -1.347 0.017 -0.013 0.227 H10 C3 #5 C4 5 1 1 0 109.202 -1.347 0.004 -0.001 0.070 H9 C3 #5 H10 5 1 5 0 107.273 -1.563 0.002 -0.001 0.115 H10 C3 #5 H9 5 1 5 0 107.273 -1.563 0.004 -0.002 0.115 N1 C4 #6 C3 10 1 1 0 110.018 0.058 0.022 0.001 0.338 C3 C4 #6 N1 1 1 10 0 110.018 0.058 0.017 0.000 0.187 N1 C4 #6 H11 10 1 5 0 109.350 1.704 0.022 0.025 0.261 H11 C4 #6 N1 5 1 10 0 109.350 1.704 0.002 0.000 0.043 N1 C4 #6 H12 10 1 5 0 108.371 0.725 0.022 0.011 0.261 H12 C4 #6 N1 5 1 10 0 108.371 0.725 0.004 0.000 0.043 C3 C4 #6 H11 1 1 5 0 110.030 -0.519 0.017 -0.005 0.227 H11 C4 #6 C3 5 1 1 0 110.030 -0.519 0.002 0.000 0.070 C3 C4 #6 H12 1 1 5 0 111.170 0.621 0.017 0.006 0.227 H12 C4 #6 C3 5 1 1 0 111.170 0.621 0.004 0.000 0.070 H11 C4 #6 H12 5 1 5 0 107.846 -0.990 0.002 -0.001 0.115 H12 C4 #6 H11 5 1 5 0 107.846 -0.990 0.004 -0.001 0.115 N1 C5 #7 O2 10 3 7 0 123.383 -3.769 0.027 -0.091 0.353 O2 C5 #7 N1 7 3 10 0 123.383 -3.769 0.009 -0.063 0.771 N1 C5 #7 C6 10 3 37 2 118.435 5.940 0.027 0.121 0.300 C6 C5 #7 N1 37 3 10 2 118.435 5.940 0.034 0.150 0.300 O2 C5 #7 C6 7 3 37 2 118.128 -1.840 0.009 -0.028 0.707 C6 C5 #7 O2 37 3 7 2 118.128 -1.840 0.034 -0.001 0.007 C5 C6 #9 C7 3 37 37 1 121.857 7.382 0.034 0.111 0.179 C7 C6 #9 C5 37 37 3 1 121.857 7.382 0.028 0.112 0.217 C5 C6 #9 C11 3 37 37 1 118.339 3.864 0.034 0.058 0.179 C11 C6 #9 C5 37 37 3 1 118.339 3.864 0.029 0.061 0.217 C7 C6 #9 C11 37 37 37 0 119.744 -0.233 0.028 0.007 -0.411 C11 C6 #9 C7 37 37 37 0 119.744 -0.233 0.029 0.007 -0.411 C6 C7 #10 C8 37 37 37 0 120.226 0.249 0.028 -0.007 -0.411 C8 C7 #10 C6 37 37 37 0 120.226 0.249 0.025 -0.006 -0.411 C6 C7 #10 H1 37 37 5 0 120.470 -0.101 0.028 -0.002 0.250 H1 C7 #10 C6 5 37 37 0 120.470 -0.101 0.003 0.000 0.279 C8 C7 #10 H1 37 37 5 0 119.302 -1.269 0.025 -0.020 0.250 H1 C7 #10 C8 5 37 37 0 119.302 -1.269 0.003 -0.003 0.279 C7 C8 #11 C9 37 37 37 0 119.584 -0.393 0.025 0.010 -0.411 C9 C8 #11 C7 37 37 37 0 119.584 -0.393 0.028 0.011 -0.411 C7 C8 #11 H2 37 37 5 0 119.107 -1.464 0.025 -0.023 0.250 H2 C8 #11 C7 5 37 37 0 119.107 -1.464 0.004 -0.005 0.279 C9 C8 #11 H2 37 37 5 0 121.308 0.737 0.028 0.013 0.250 H2 C8 #11 C9 5 37 37 0 121.308 0.737 0.004 0.002 0.279 C8 C9 #12 C10 37 37 37 0 120.597 0.620 0.028 -0.018 -0.411 C10 C9 #12 C8 37 37 37 0 120.597 0.620 0.027 -0.017 -0.411 C8 C9 #12 N2 37 37 45 0 119.675 7.338 0.028 0.155 0.300 N2 C9 #12 C8 45 37 37 0 119.675 7.338 0.038 0.209 0.300 C10 C9 #12 N2 37 37 45 0 119.727 7.390 0.027 0.152 0.300 N2 C9 #12 C10 45 37 37 0 119.727 7.390 0.038 0.211 0.300 C9 C10 #13 C11 37 37 37 0 119.440 -0.537 0.027 0.015 -0.411 C11 C10 #13 C9 37 37 37 0 119.440 -0.537 0.024 0.013 -0.411 C9 C10 #13 H3 37 37 5 0 121.461 0.890 0.027 0.015 0.250 H3 C10 #13 C9 5 37 37 0 121.461 0.890 0.004 0.003 0.279 C11 C10 #13 H3 37 37 5 0 119.098 -1.473 0.024 -0.022 0.250 H3 C10 #13 C11 5 37 37 0 119.098 -1.473 0.004 -0.004 0.279 C6 C11 #14 C10 37 37 37 0 120.389 0.412 0.029 -0.012 -0.411 C10 C11 #14 C6 37 37 37 0 120.389 0.412 0.024 -0.010 -0.411 C6 C11 #14 H4 37 37 5 0 119.946 -0.625 0.029 -0.011 0.250 H4 C11 #14 C6 5 37 37 0 119.946 -0.625 0.005 -0.002 0.279 C10 C11 #14 H4 37 37 5 0 119.664 -0.907 0.024 -0.014 0.250 H4 C11 #14 C10 5 37 37 0 119.664 -0.907 0.005 -0.003 0.279 C9 N2 #15 O3 37 45 32 0 117.752 -0.105 0.038 -0.003 0.300 O3 N2 #15 C9 32 45 37 0 117.752 -0.105 0.006 0.000 0.300 C9 N2 #15 O4 37 45 32 0 117.676 -0.181 0.038 -0.005 0.300 O4 N2 #15 C9 32 45 37 0 117.676 -0.181 0.006 -0.001 0.300 O3 N2 #15 O4 32 45 32 0 124.572 -3.464 0.006 -0.016 0.300 O4 N2 #15 O3 32 45 32 0 124.572 -3.464 0.006 -0.017 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2548 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C4 C5 #7 6 10 1 3 -42.284 -1.293 -0.033 O1 N1 C5 C4 #6 6 10 3 1 43.389 -1.362 -0.033 C4 N1 C5 O1 #2 1 10 3 6 -46.094 -1.537 -0.033 N1 C5 O2 C6 #9 10 3 7 37 2.411 0.015 0.116 N1 C5 C6 O2 #8 10 3 37 7 -2.290 0.013 0.116 O2 C5 C6 N1 #1 7 3 37 10 2.283 0.013 0.116 C5 C6 C7 C11 #14 3 37 37 37 -2.507 0.004 0.027 C5 C6 C11 C7 #10 3 37 37 37 2.419 0.003 0.027 C7 C6 C11 C5 #7 37 37 37 3 -2.452 0.004 0.027 C6 C7 C8 H1 #18 37 37 37 5 0.491 0.000 0.015 C6 C7 H1 C8 #11 37 37 5 37 -0.492 0.000 0.015 C8 C7 H1 C6 #9 37 37 5 37 0.486 0.000 0.015 C7 C8 C9 H2 #19 37 37 37 5 0.271 0.000 0.015 C7 C8 H2 C9 #12 37 37 5 37 -0.270 0.000 0.015 C9 C8 H2 C7 #10 37 37 5 37 0.276 0.000 0.015 C8 C9 C10 N2 #15 37 37 37 45 0.266 0.000 0.035 C8 C9 N2 C10 #13 37 37 45 37 -0.264 0.000 0.035 C10 C9 N2 C8 #11 37 37 45 37 0.264 0.000 0.035 C9 C10 C11 H3 #20 37 37 37 5 0.219 0.000 0.015 C9 C10 H3 C11 #14 37 37 5 37 -0.224 0.000 0.015 C11 C10 H3 C9 #12 37 37 5 37 0.218 0.000 0.015 C6 C11 C10 H4 #21 37 37 37 5 0.000 0.000 0.015 C6 C11 H4 C10 #13 37 37 5 37 0.000 0.000 0.015 C10 C11 H4 C6 #9 37 37 5 37 0.000 0.000 0.015 C9 N2 O3 O4 #17 37 45 32 32 -0.066 0.000 0.150 C9 N2 O4 O3 #16 37 45 32 32 0.065 0.000 0.150 O3 N2 O4 C9 #12 32 45 32 37 -0.070 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.1397 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 O1 #2 C1 #3 C2 10 6 1 1 0 -66.122 0.005 0.000 0.000 0.200 N1 O1 #2 C1 #3 H5 10 6 1 5 0 174.114 0.005 0.000 0.000 0.200 N1 O1 #2 C1 #3 H6 10 6 1 5 0 56.771 0.001 0.000 0.000 0.200 N1 C4 #6 C3 #5 C2 10 1 1 1 0 51.219 0.016 0.000 0.000 0.300 N1 C4 #6 C3 #5 H9 10 1 1 5 0 173.773 0.011 0.000 0.000 0.427 N1 C4 #6 C3 #5 H10 10 1 1 5 0 -68.503 0.021 0.000 0.000 0.427 N1 C5 #7 C6 #9 C7 10 3 37 37 1 34.628 0.807 0.000 2.500 0.000 N1 C5 #7 C6 #9 C11 10 3 37 37 1 -148.221 0.693 0.000 2.500 0.000 O1 N1 #1 C4 #6 C3 6 10 1 1 0 -61.913 -0.312 0.159 -0.552 0.198 O1 N1 #1 C4 #6 H11 6 10 1 5 0 177.136 0.005 -0.162 0.832 0.552 O1 N1 #1 C4 #6 H12 6 10 1 5 0 59.821 0.500 -0.162 0.832 0.552 O1 N1 #1 C5 #7 O2 6 10 3 7 0 -144.897 2.669 1.107 8.631 -0.452 O1 N1 #1 C5 #7 C6 6 10 3 37 2 37.845 2.259 0.000 6.000 0.000 O1 C1 #3 C2 #4 C3 6 1 1 1 0 55.426 0.659 -0.688 1.757 0.477 O1 C1 #3 C2 #4 H7 6 1 1 5 0 178.045 0.002 -0.654 1.072 0.279 O1 C1 #3 C2 #4 H8 6 1 1 5 0 -63.580 0.390 -0.654 1.072 0.279 C1 O1 #2 N1 #1 C4 1 6 10 1 0 70.212 1.176 1.200 0.500 -1.000 C1 O1 #2 N1 #1 C5 1 6 10 3 0 -156.490 -0.204 1.200 0.500 -1.000 C1 C2 #4 C3 #5 C4 1 1 1 1 0 -47.809 0.493 0.103 0.681 0.332 C1 C2 #4 C3 #5 H9 1 1 1 5 0 -170.365 0.003 0.639 -0.630 0.264 C1 C2 #4 C3 #5 H10 1 1 1 5 0 72.154 -0.128 0.639 -0.630 0.264 C2 C3 #5 C4 #6 H11 1 1 1 5 0 171.761 0.002 0.639 -0.630 0.264 C2 C3 #5 C4 #6 H12 1 1 1 5 0 -68.834 -0.099 0.639 -0.630 0.264 C3 C2 #4 C1 #3 H5 1 1 1 5 0 173.748 0.001 0.639 -0.630 0.264 C3 C2 #4 C1 #3 H6 1 1 1 5 0 -66.307 -0.073 0.639 -0.630 0.264 C3 C4 #6 N1 #1 C5 1 1 10 3 0 167.846 0.112 -1.027 0.694 0.948 C4 N1 #1 C5 #7 O2 1 10 3 7 0 -16.101 0.049 -0.319 6.294 -0.147 C4 N1 #1 C5 #7 C6 1 10 3 37 2 166.642 0.320 0.000 6.000 0.000 C4 C3 #5 C2 #4 H7 1 1 1 5 0 -170.478 0.003 0.639 -0.630 0.264 C4 C3 #5 C2 #4 H8 1 1 1 5 0 71.559 -0.123 0.639 -0.630 0.264 C5 N1 #1 C4 #6 H11 3 10 1 5 0 46.895 -1.038 -2.099 1.363 0.021 C5 N1 #1 C4 #6 H12 3 10 1 5 0 -70.420 -0.190 -2.099 1.363 0.021 C5 C6 #9 C7 #10 C8 3 37 37 37 0 178.700 0.004 0.000 7.000 0.000 C5 C6 #9 C7 #10 H1 3 37 37 5 0 -0.730 0.001 0.000 7.000 0.000 C5 C6 #9 C11 #14 C10 3 37 37 37 0 -178.805 0.003 0.000 7.000 0.000 C5 C6 #9 C11 #14 H4 3 37 37 5 0 1.249 0.003 0.000 7.000 0.000 O2 C5 #7 C6 #9 C7 7 3 37 37 1 -142.776 0.826 0.000 2.256 0.000 O2 C5 #7 C6 #9 C11 7 3 37 37 1 34.376 0.719 0.000 2.256 0.000 C6 C7 #10 C8 #11 C9 37 37 37 37 0 -0.625 0.001 0.000 7.000 0.000 C6 C7 #10 C8 #11 H2 37 37 37 5 0 179.685 0.000 0.000 7.000 0.000 C6 C11 #14 C10 #13 C9 37 37 37 37 0 0.627 0.001 0.000 7.000 0.000 C6 C11 #14 C10 #13 H3 37 37 37 5 0 -179.624 0.000 0.000 7.000 0.000 C7 C6 #9 C11 #14 C10 37 37 37 37 0 -1.591 0.005 0.000 7.000 0.000 C7 C6 #9 C11 #14 H4 37 37 37 5 0 178.462 0.005 0.000 7.000 0.000 C7 C8 #11 C9 #12 C10 37 37 37 37 0 -0.348 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 N2 37 37 37 45 0 179.959 0.000 0.000 7.000 0.000 C8 C7 #10 C6 #9 C11 37 37 37 37 0 1.588 0.005 0.000 7.000 0.000 C8 C9 #12 C10 #13 C11 37 37 37 37 0 0.347 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 H3 37 37 37 5 0 -179.397 0.001 0.000 7.000 0.000 C8 C9 #12 N2 #15 O3 37 37 45 32 0 -179.689 0.000 0.000 1.800 0.000 C8 C9 #12 N2 #15 O4 37 37 45 32 0 0.237 0.000 0.000 1.800 0.000 C9 C8 #11 C7 #10 H1 37 37 37 5 0 178.812 0.003 0.000 7.000 0.000 C9 C10 #13 C11 #14 H4 37 37 37 5 0 -179.426 0.001 0.000 7.000 0.000 C10 C9 #12 C8 #11 H2 37 37 37 5 0 179.335 0.001 0.000 7.000 0.000 C10 C9 #12 N2 #15 O3 37 37 45 32 0 0.615 0.000 0.000 1.800 0.000 C10 C9 #12 N2 #15 O4 37 37 45 32 0 -179.459 0.000 0.000 1.800 0.000 C11 C6 #9 C7 #10 H1 37 37 37 5 0 -177.843 0.010 0.000 7.000 0.000 C11 C10 #13 C9 #12 N2 37 37 37 45 0 -179.960 0.000 0.000 7.000 0.000 N2 C9 #12 C8 #11 H2 45 37 37 5 0 -0.358 0.000 0.000 7.000 0.000 N2 C9 #12 C10 #13 H3 45 37 37 5 0 0.297 0.000 0.000 7.000 0.000 H1 C7 #10 C8 #11 H2 5 37 37 5 0 -0.878 0.002 0.000 7.000 0.000 H3 C10 #13 C11 #14 H4 5 37 37 5 0 0.323 0.000 0.000 7.000 0.000 H5 C1 #3 C2 #4 H7 5 1 1 5 0 -63.632 -0.905 0.284 -1.386 0.314 H5 C1 #3 C2 #4 H8 5 1 1 5 0 54.742 -0.694 0.284 -1.386 0.314 H6 C1 #3 C2 #4 H7 5 1 1 5 0 56.312 -0.736 0.284 -1.386 0.314 H6 C1 #3 C2 #4 H8 5 1 1 5 0 174.687 -0.005 0.284 -1.386 0.314 H7 C2 #4 C3 #5 H9 5 1 1 5 0 66.966 -0.966 0.284 -1.386 0.314 H7 C2 #4 C3 #5 H10 5 1 1 5 0 -50.515 -0.574 0.284 -1.386 0.314 H8 C2 #4 C3 #5 H9 5 1 1 5 0 -50.997 -0.589 0.284 -1.386 0.314 H8 C2 #4 C3 #5 H10 5 1 1 5 0 -168.479 -0.025 0.284 -1.386 0.314 H9 C3 #5 C4 #6 H11 5 1 1 5 0 -65.685 -0.944 0.284 -1.386 0.314 H9 C3 #5 C4 #6 H12 5 1 1 5 0 53.720 -0.666 0.284 -1.386 0.314 H10 C3 #5 C4 #6 H11 5 1 1 5 0 52.039 -0.619 0.284 -1.386 0.314 H10 C3 #5 C4 #6 H12 5 1 1 5 0 171.444 -0.014 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 2.8929 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 85.283 33.389 66.716 -33.327 43.551 8.343 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.835 1.681 2.806 -1.125 0.000 3.914 0.070 C3 #5 O1 #2 2.841 0.997 1.848 -0.850 0.000 3.771 0.068 C4 #6 C1 #3 2.840 1.713 2.834 -1.121 7.241 3.938 0.068 C5 #7 C1 #3 3.545 -0.009 0.270 -0.280 10.550 3.961 0.068 C5 #7 C2 #4 4.208 -0.060 0.031 -0.091 0.000 3.961 0.068 C5 #7 C3 #5 3.740 -0.057 0.140 -0.197 0.000 3.961 0.068 O2 #8 O1 #2 3.447 -0.075 0.102 -0.177 12.808 3.526 0.076 O2 #8 C3 #5 4.245 -0.046 0.013 -0.059 0.000 3.747 0.067 O2 #8 C4 #6 2.793 1.123 2.015 -0.892 -14.986 3.747 0.067 C6 #9 O1 #2 2.785 1.967 3.137 -1.170 -2.389 3.936 0.063 C6 #9 C1 #3 3.991 -0.066 0.087 -0.152 1.983 4.075 0.067 C6 #9 C4 #6 3.803 -0.050 0.159 -0.209 1.672 4.075 0.067 C7 #10 N1 #1 2.984 1.350 2.338 -0.989 3.997 4.055 0.068 C7 #10 O1 #2 2.952 0.974 1.780 -0.807 5.234 3.936 0.063 C7 #10 C1 #3 3.778 -0.046 0.172 -0.218 -3.644 4.075 0.067 C7 #10 C4 #6 4.439 -0.054 0.022 -0.076 -3.330 4.075 0.067 C7 #10 O2 #8 3.543 -0.021 0.212 -0.234 5.926 3.916 0.061 C8 #11 N1 #1 4.356 -0.058 0.027 -0.085 3.670 4.055 0.068 C8 #11 O1 #2 4.129 -0.058 0.034 -0.092 3.761 3.936 0.063 C8 #11 C5 #7 3.807 -0.048 0.168 -0.216 -5.268 4.095 0.067 C9 #12 C5 #7 4.286 -0.062 0.037 -0.099 5.538 4.095 0.067 C9 #12 C6 #9 2.797 3.934 5.778 -1.844 1.003 4.193 0.068 C10 #13 C5 #7 3.779 -0.043 0.184 -0.226 -5.306 4.095 0.067 C10 #13 O2 #8 4.193 -0.053 0.025 -0.078 6.691 3.916 0.061 C10 #13 C7 #10 2.806 3.810 5.616 -1.806 1.962 4.193 0.068 C11 #14 N1 #1 3.684 -0.028 0.226 -0.254 3.248 4.055 0.068 C11 #14 O1 #2 3.910 -0.063 0.068 -0.131 3.968 3.936 0.063 C11 #14 O2 #8 2.825 1.535 2.540 -1.006 7.407 3.916 0.061 C11 #14 C8 #11 2.802 3.859 5.680 -1.821 1.965 4.193 0.068 N2 #15 C6 #9 4.265 -0.066 0.044 -0.109 6.016 4.115 0.069 N2 #15 C7 #10 3.764 -0.036 0.212 -0.248 -8.885 4.115 0.069 N2 #15 C11 #14 3.762 -0.036 0.213 -0.249 -8.889 4.115 0.069 O3 #16 C8 #11 3.587 -0.025 0.218 -0.243 5.341 3.955 0.064 O3 #16 C10 #13 2.743 2.510 3.875 -1.365 6.954 3.955 0.064 O3 #16 C11 #14 4.140 -0.060 0.036 -0.095 6.181 3.955 0.064 O4 #17 C7 #10 4.139 -0.060 0.036 -0.096 6.183 3.955 0.064 O4 #17 C8 #11 2.741 2.530 3.901 -1.371 6.960 3.955 0.064 O4 #17 C10 #13 3.586 -0.025 0.219 -0.244 5.342 3.955 0.064 H1 #18 N1 #1 2.737 0.334 0.662 -0.328 -5.801 3.563 0.030 H1 #18 O1 #2 2.698 0.162 0.436 -0.274 -5.718 3.325 0.035 H1 #18 C1 #3 3.143 0.014 0.150 -0.136 4.368 3.599 0.028 H1 #18 C5 #7 2.760 0.361 0.687 -0.326 7.231 3.633 0.027 H1 #18 C9 #12 3.402 -0.005 0.095 -0.100 1.439 3.793 0.025 H1 #18 C10 #13 3.893 -0.024 0.018 -0.041 -1.895 3.793 0.025 H1 #18 C11 #14 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H2 #19 C6 #9 3.408 -0.005 0.093 -0.099 0.931 3.793 0.025 H2 #19 C10 #13 3.428 -0.008 0.087 -0.095 -1.611 3.793 0.025 H2 #19 C11 #14 3.890 -0.024 0.018 -0.042 -1.896 3.793 0.025 H2 #19 N2 #15 2.717 0.505 0.891 -0.386 12.246 3.667 0.028 H2 #19 O4 #17 2.457 0.760 1.289 -0.530 -10.331 3.368 0.034 H2 #19 H1 #18 2.460 0.065 0.212 -0.147 2.232 2.970 0.022 H3 #20 C6 #9 3.409 -0.006 0.093 -0.098 0.931 3.793 0.025 H3 #20 C7 #10 3.894 -0.024 0.018 -0.041 -1.894 3.793 0.025 H3 #20 C8 #11 3.429 -0.008 0.087 -0.095 -1.611 3.793 0.025 H3 #20 N2 #15 2.720 0.499 0.882 -0.383 12.233 3.667 0.028 H3 #20 O3 #16 2.463 0.739 1.261 -0.522 -10.308 3.368 0.034 H4 #21 C5 #7 2.680 0.530 0.923 -0.393 7.443 3.633 0.027 H4 #21 O2 #8 2.586 0.274 0.613 -0.338 -10.772 3.280 0.036 H4 #21 C7 #10 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H4 #21 C8 #11 3.891 -0.024 0.018 -0.042 -1.896 3.793 0.025 H4 #21 C9 #12 3.404 -0.005 0.094 -0.099 1.438 3.793 0.025 H4 #21 H3 #20 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 H5 #22 N1 #1 3.266 -0.016 0.089 -0.105 0.000 3.563 0.030 H5 #22 C3 #5 3.457 -0.026 0.047 -0.073 0.000 3.599 0.028 H5 #22 C4 #6 3.831 -0.025 0.013 -0.037 0.000 3.599 0.028 H6 #23 N1 #1 2.542 0.851 1.378 -0.527 0.000 3.563 0.030 H6 #23 C3 #5 2.823 0.230 0.501 -0.271 0.000 3.599 0.028 H6 #23 C4 #6 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028 H6 #23 C5 #7 3.682 -0.027 0.023 -0.050 0.000 3.633 0.027 H6 #23 C6 #9 4.023 -0.022 0.011 -0.033 0.000 3.793 0.025 H6 #23 C7 #10 3.538 -0.018 0.059 -0.077 0.000 3.793 0.025 H6 #23 H1 #18 2.658 -0.003 0.086 -0.089 0.000 2.970 0.022 H7 #24 N1 #1 3.797 -0.026 0.013 -0.039 0.000 3.563 0.030 H7 #24 O1 #2 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035 H7 #24 C4 #6 3.461 -0.026 0.046 -0.073 0.000 3.599 0.028 H7 #24 H5 #22 2.531 0.031 0.153 -0.122 0.000 2.970 0.022 H7 #24 H6 #23 2.510 0.040 0.169 -0.129 0.000 2.970 0.022 H8 #25 N1 #1 3.302 -0.020 0.077 -0.098 0.000 3.563 0.030 H8 #25 O1 #2 2.685 0.177 0.460 -0.283 0.000 3.325 0.035 H8 #25 C4 #6 2.829 0.223 0.490 -0.267 0.000 3.599 0.028 H8 #25 H5 #22 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H8 #25 H6 #23 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H9 #26 N1 #1 3.394 -0.027 0.055 -0.082 0.000 3.563 0.030 H9 #26 C1 #3 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H9 #26 H7 #24 2.559 0.021 0.135 -0.114 0.000 2.970 0.022 H9 #26 H8 #25 2.427 0.087 0.247 -0.160 0.000 2.970 0.022 H10 #27 N1 #1 2.757 0.300 0.614 -0.314 0.000 3.563 0.030 H10 #27 O1 #2 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035 H10 #27 C1 #3 2.832 0.219 0.484 -0.266 0.000 3.599 0.028 H10 #27 H6 #23 2.715 -0.011 0.066 -0.078 0.000 2.970 0.022 H10 #27 H7 #24 2.431 0.083 0.242 -0.158 0.000 2.970 0.022 H10 #27 H8 #25 3.041 -0.021 0.016 -0.037 0.000 2.970 0.022 H11 #28 O1 #2 3.307 -0.035 0.038 -0.073 0.000 3.325 0.035 H11 #28 C1 #3 3.818 -0.025 0.013 -0.038 0.000 3.599 0.028 H11 #28 C2 #4 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H11 #28 C5 #7 2.646 0.620 1.047 -0.427 0.000 3.633 0.027 H11 #28 O2 #8 2.543 0.355 0.731 -0.377 0.000 3.280 0.036 H11 #28 H9 #26 2.540 0.028 0.147 -0.119 0.000 2.970 0.022 H11 #28 H10 #27 2.436 0.080 0.237 -0.156 0.000 2.970 0.022 H12 #29 O1 #2 2.583 0.335 0.697 -0.362 0.000 3.325 0.035 H12 #29 C1 #3 3.270 -0.012 0.093 -0.105 0.000 3.599 0.028 H12 #29 C2 #4 2.843 0.206 0.464 -0.259 0.000 3.599 0.028 H12 #29 C5 #7 2.794 0.303 0.604 -0.301 0.000 3.633 0.027 H12 #29 O2 #8 3.007 -0.020 0.107 -0.127 0.000 3.280 0.036 H12 #29 H8 #25 2.726 -0.012 0.063 -0.076 0.000 2.970 0.022 H12 #29 H9 #26 2.482 0.053 0.191 -0.138 0.000 2.970 0.022 H12 #29 H10 #27 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-METHOXY-1-METHYL-4-NITROIMIDAZOLE 981051413 New Structure Name/Conformational Index: FICDOK RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL C1 #2 CR C2 #3 C5A N2 #4 N5B C3 #5 C5B N3 #6 NO2 O1 #7 O2N O2 #8 O2N C4 #9 C5A O3 #10 OC=C C5 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 C1 #2 1 C2 #3 63 N2 #4 66 C3 #5 64 N3 #6 45 O1 #7 32 O2 #8 32 C4 #9 63 O3 #10 6 C5 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N2 #4 0.000 C3 #5 0.000 N3 #6 0.000 O1 #7 0.000 O2 #8 0.000 C4 #9 0.000 O3 #10 0.000 C5 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.048 C1 #2 0.256 C2 #3 0.037 N2 #4 -0.565 C3 #5 0.306 N3 #6 0.961 O1 #7 -0.520 O2 #8 -0.520 C4 #9 -0.089 O3 #10 -0.343 C5 #11 0.280 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.150 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 87.69207 Bond Stretching 0.62585 Angle Bending 7.46267 Out-of-Plane Bending 0.00821 Stretch-Bend 0.48732 Bond Torsion Rotatable Bonds 4.42290 Ring Bonds 0.03412 Total Torsion 4.45702 Nonbonded vdW Repulsion 21.65905 vdW Attraction -13.68233 Net vdW 7.97672 Electrostatic 66.67428 RMS gradient = 2.78E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 39 1 0 1.443 1.445 -0.002 0.001 6.114 N1 #1 C2 #3 39 63 0 1.365 1.364 0.001 0.000 6.301 N1 #1 C4 #9 39 63 0 1.381 1.364 0.017 0.122 6.301 C1 #2 H1 #12 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #2 H2 #13 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #2 H3 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #3 N2 #4 63 66 0 1.312 1.313 -0.001 0.001 8.326 C2 #3 H4 #15 63 5 0 1.083 1.080 0.003 0.004 5.531 N2 #4 C3 #5 66 64 0 1.385 1.369 0.016 0.084 4.456 C3 #5 N3 #6 64 45 0 1.436 1.413 0.023 0.187 5.076 C3 #5 C4 #9 64 63 0 1.390 1.377 0.013 0.084 7.118 N3 #6 O1 #7 45 32 0 1.238 1.233 0.005 0.020 9.420 N3 #6 O2 #8 45 32 0 1.239 1.233 0.006 0.025 9.420 C4 #9 O3 #10 63 6 0 1.337 1.324 0.013 0.093 7.324 O3 #10 C5 #11 6 1 0 1.421 1.418 0.003 0.003 5.047 C5 #11 H5 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #11 H6 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #11 H7 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.6259 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C2 1 39 63 0 125.451 123.380 2.071 0.079 0.854 C1 N1 #1 C4 1 39 63 0 125.469 123.380 2.089 0.081 0.854 C2 N1 #1 C4 63 39 63 0 109.077 109.599 -0.522 0.007 1.152 N1 C1 #2 H1 39 1 5 0 109.578 106.299 3.279 0.187 0.811 N1 C1 #2 H2 39 1 5 0 108.469 106.299 2.170 0.082 0.811 N1 C1 #2 H3 39 1 5 0 108.489 106.299 2.190 0.084 0.811 H1 C1 #2 H2 5 1 5 0 109.808 108.836 0.972 0.011 0.516 H1 C1 #2 H3 5 1 5 0 109.759 108.836 0.923 0.010 0.516 H2 C1 #2 H3 5 1 5 0 110.707 108.836 1.871 0.039 0.516 N1 C2 #3 N2 39 63 66 0 111.522 110.865 0.657 0.010 1.012 N1 C2 #3 H4 39 63 5 0 123.022 121.127 1.895 0.048 0.617 N2 C2 #3 H4 66 63 5 0 125.456 125.134 0.322 0.001 0.643 C2 N2 #4 C3 63 66 64 0 104.711 103.779 0.932 0.023 1.206 N2 C3 #5 N3 66 64 45 0 118.555 113.371 5.184 0.681 1.199 N2 C3 #5 C4 66 64 63 0 111.858 111.621 0.237 0.001 1.038 N3 C3 #5 C4 45 64 63 0 129.587 120.063 9.524 1.821 0.981 C3 N3 #6 O1 64 45 32 0 117.130 116.908 0.222 0.001 1.330 C3 N3 #6 O2 64 45 32 0 117.086 116.908 0.178 0.001 1.330 O1 N3 #6 O2 32 45 32 0 125.778 128.036 -2.258 0.166 1.467 N1 C4 #9 C3 39 63 64 0 102.823 107.255 -4.432 0.361 0.813 N1 C4 #9 O3 39 63 6 0 118.342 120.509 -2.167 0.129 1.234 C3 C4 #9 O3 64 63 6 0 138.828 131.301 7.527 1.119 0.951 C4 O3 #10 C5 63 6 1 0 118.063 109.545 8.518 2.168 1.449 O3 C5 #11 H5 6 1 5 0 107.747 108.577 -0.830 0.012 0.781 O3 C5 #11 H6 6 1 5 0 111.647 108.577 3.070 0.158 0.781 O3 C5 #11 H7 6 1 5 0 110.509 108.577 1.932 0.063 0.781 H5 C5 #11 H6 5 1 5 0 107.631 108.836 -1.205 0.017 0.516 H5 C5 #11 H7 5 1 5 0 107.513 108.836 -1.323 0.020 0.516 H6 C5 #11 H7 5 1 5 0 111.585 108.836 2.749 0.084 0.516 TOTAL ANGLE STRAIN ENERGY = 7.4627 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C2 1 39 63 0 125.451 2.071 -0.002 -0.003 0.313 C2 N1 #1 C1 63 39 1 0 125.451 2.071 0.001 0.002 0.500 C1 N1 #1 C4 1 39 63 0 125.469 2.089 -0.002 -0.003 0.313 C4 N1 #1 C1 63 39 1 0 125.469 2.089 0.017 0.044 0.500 C2 N1 #1 C4 63 39 63 0 109.077 -0.522 0.001 0.000 0.469 C4 N1 #1 C2 63 39 63 0 109.077 -0.522 0.017 -0.010 0.469 N1 C1 #2 H1 39 1 5 0 109.578 3.279 -0.002 -0.009 0.607 H1 C1 #2 N1 5 1 39 0 109.578 3.279 0.000 0.000 0.092 N1 C1 #2 H2 39 1 5 0 108.469 2.170 -0.002 -0.006 0.607 H2 C1 #2 N1 5 1 39 0 108.469 2.170 0.000 0.000 0.092 N1 C1 #2 H3 39 1 5 0 108.489 2.190 -0.002 -0.006 0.607 H3 C1 #2 N1 5 1 39 0 108.489 2.190 0.000 0.000 0.092 H1 C1 #2 H2 5 1 5 0 109.808 0.972 0.000 0.000 0.115 H2 C1 #2 H1 5 1 5 0 109.808 0.972 0.000 0.000 0.115 H1 C1 #2 H3 5 1 5 0 109.759 0.923 0.000 0.000 0.115 H3 C1 #2 H1 5 1 5 0 109.759 0.923 0.000 0.000 0.115 H2 C1 #2 H3 5 1 5 0 110.707 1.871 0.000 0.000 0.115 H3 C1 #2 H2 5 1 5 0 110.707 1.871 0.000 0.000 0.115 N1 C2 #3 N2 39 63 66 0 111.522 0.657 0.001 0.001 0.436 N2 C2 #3 N1 66 63 39 0 111.522 0.657 -0.001 -0.001 0.525 N1 C2 #3 H4 39 63 5 0 123.022 1.895 0.001 0.002 0.654 H4 C2 #3 N1 5 63 39 0 123.022 1.895 0.003 0.000 0.009 N2 C2 #3 H4 66 63 5 0 125.456 0.322 -0.001 0.000 0.464 H4 C2 #3 N2 5 63 66 0 125.456 0.322 0.003 0.000 0.110 C2 N2 #4 C3 63 66 64 0 104.711 0.932 -0.001 0.000 0.213 C3 N2 #4 C2 64 66 63 0 104.711 0.932 0.016 -0.007 -0.173 N2 C3 #5 N3 66 64 45 0 118.555 5.184 0.016 0.064 0.300 N3 C3 #5 N2 45 64 66 0 118.555 5.184 0.023 0.091 0.300 N2 C3 #5 C4 66 64 63 0 111.858 0.237 0.016 0.001 0.078 C4 C3 #5 N2 63 64 66 0 111.858 0.237 0.013 0.001 0.171 N3 C3 #5 C4 45 64 63 0 129.587 9.524 0.023 0.166 0.300 C4 C3 #5 N3 63 64 45 0 129.587 9.524 0.013 0.093 0.300 C3 N3 #6 O1 64 45 32 0 117.130 0.222 0.023 0.004 0.300 O1 N3 #6 C3 32 45 64 0 117.130 0.222 0.005 0.001 0.300 C3 N3 #6 O2 64 45 32 0 117.086 0.178 0.023 0.003 0.300 O2 N3 #6 C3 32 45 64 0 117.086 0.178 0.006 0.001 0.300 O1 N3 #6 O2 32 45 32 0 125.778 -2.258 0.005 -0.009 0.300 O2 N3 #6 O1 32 45 32 0 125.778 -2.258 0.006 -0.010 0.300 N1 C4 #9 C3 39 63 64 0 102.823 -4.432 0.017 -0.079 0.422 C3 C4 #9 N1 64 63 39 0 102.823 -4.432 0.013 -0.059 0.409 N1 C4 #9 O3 39 63 6 0 118.342 -2.167 0.017 -0.027 0.300 O3 C4 #9 N1 6 63 39 0 118.342 -2.167 0.013 -0.022 0.300 C3 C4 #9 O3 64 63 6 0 138.828 7.527 0.013 0.073 0.300 O3 C4 #9 C3 6 63 64 0 138.828 7.527 0.013 0.077 0.300 C4 O3 #10 C5 63 6 1 0 118.063 8.518 0.013 0.087 0.300 C5 O3 #10 C4 1 6 63 0 118.063 8.518 0.003 0.017 0.300 O3 C5 #11 H5 6 1 5 0 107.747 -0.830 0.003 -0.002 0.436 H5 C5 #11 O3 5 1 6 0 107.747 -0.830 0.001 0.000 0.013 O3 C5 #11 H6 6 1 5 0 111.647 3.070 0.003 0.009 0.436 H6 C5 #11 O3 5 1 6 0 111.647 3.070 0.001 0.000 0.013 O3 C5 #11 H7 6 1 5 0 110.509 1.932 0.003 0.006 0.436 H7 C5 #11 O3 5 1 6 0 110.509 1.932 0.000 0.000 0.013 H5 C5 #11 H6 5 1 5 0 107.631 -1.205 0.001 0.000 0.115 H6 C5 #11 H5 5 1 5 0 107.631 -1.205 0.001 -0.001 0.115 H5 C5 #11 H7 5 1 5 0 107.513 -1.323 0.001 -0.001 0.115 H7 C5 #11 H5 5 1 5 0 107.513 -1.323 0.000 0.000 0.115 H6 C5 #11 H7 5 1 5 0 111.585 2.749 0.001 0.001 0.115 H7 C5 #11 H6 5 1 5 0 111.585 2.749 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4873 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C4 #9 1 39 63 63 -0.560 0.000 0.012 C1 N1 C4 C2 #3 1 39 63 63 0.560 0.000 0.012 C2 N1 C4 C1 #2 63 39 63 1 -0.483 0.000 0.012 N1 C2 N2 H4 #15 39 63 66 5 0.000 0.000 0.068 N1 C2 H4 N2 #4 39 63 5 66 0.000 0.000 0.068 N2 C2 H4 N1 #1 66 63 5 39 0.000 0.000 0.068 N2 C3 N3 C4 #9 66 64 45 63 0.075 0.000 0.040 N2 C3 C4 N3 #6 66 64 63 45 -0.071 0.000 0.040 N3 C3 C4 N2 #4 45 64 63 66 0.085 0.000 0.040 C3 N3 O1 O2 #8 64 45 32 32 -0.719 0.002 0.150 C3 N3 O2 O1 #7 64 45 32 32 0.719 0.002 0.150 O1 N3 O2 C3 #5 32 45 32 64 -0.789 0.002 0.150 N1 C4 C3 O3 #10 39 63 64 6 -0.720 0.001 0.050 N1 C4 O3 C3 #5 39 63 6 64 0.798 0.001 0.050 C3 C4 O3 N1 #1 64 63 6 39 -1.067 0.001 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0082 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #3 N2 #4 C3 39 63 66 64 0 0.145 0.000 0.000 7.000 0.000 N1 C4 #9 C3 #5 N2 39 63 64 66 0 1.014 0.002 0.000 7.000 0.000 N1 C4 #9 C3 #5 N3 39 63 64 45 0 -178.894 0.003 0.000 7.000 0.000 N1 C4 #9 O3 #10 C5 39 63 6 1 0 -176.236 0.016 0.000 3.600 0.000 C1 N1 #1 C2 #3 N2 1 39 63 66 0 179.905 0.000 0.000 4.000 0.000 C1 N1 #1 C2 #3 H4 1 39 63 5 0 -0.074 0.000 0.000 4.000 0.000 C1 N1 #1 C4 #9 C3 1 39 63 64 0 179.701 0.000 0.000 4.000 0.000 C1 N1 #1 C4 #9 O3 1 39 63 6 0 -1.117 0.002 0.000 4.000 0.000 C2 N1 #1 C1 #2 H1 63 39 1 5 0 1.527 -0.113 0.000 0.000 -0.113 C2 N1 #1 C1 #2 H2 63 39 1 5 0 -118.340 -0.113 0.000 0.000 -0.113 C2 N1 #1 C1 #2 H3 63 39 1 5 0 121.345 -0.113 0.000 0.000 -0.113 C2 N1 #1 C4 #9 C3 63 39 63 64 0 -0.891 0.001 0.000 4.000 0.000 C2 N1 #1 C4 #9 O3 63 39 63 6 0 178.290 0.004 0.000 4.000 0.000 C2 N2 #4 C3 #5 N3 63 66 64 45 0 179.173 0.001 0.000 7.000 0.000 C2 N2 #4 C3 #5 C4 63 66 64 63 0 -0.746 0.001 0.000 7.000 0.000 N2 C2 #3 N1 #1 C4 66 63 39 63 0 0.497 0.000 0.000 4.000 0.000 N2 C3 #5 N3 #6 O1 66 64 45 32 0 54.287 1.187 0.000 1.800 0.000 N2 C3 #5 N3 #6 O2 66 64 45 32 0 -126.521 1.163 0.000 1.800 0.000 N2 C3 #5 C4 #9 O3 66 64 63 6 0 -177.892 0.009 0.000 7.000 0.000 C3 N2 #4 C2 #3 H4 64 66 63 5 0 -179.877 0.000 0.000 7.000 0.000 C3 C4 #9 O3 #10 C5 64 63 6 1 0 2.551 0.007 0.000 3.600 0.000 N3 C3 #5 C4 #9 O3 45 64 63 6 0 2.200 0.010 0.000 7.000 0.000 O1 N3 #6 C3 #5 C4 32 45 64 63 0 -125.810 1.184 0.000 1.800 0.000 O2 N3 #6 C3 #5 C4 32 45 64 63 0 53.382 1.160 0.000 1.800 0.000 C4 N1 #1 C1 #2 H1 63 39 1 5 0 -179.161 0.000 0.000 0.000 -0.113 C4 N1 #1 C1 #2 H2 63 39 1 5 0 60.972 0.000 0.000 0.000 -0.113 C4 N1 #1 C1 #2 H3 63 39 1 5 0 -59.342 0.000 0.000 0.000 -0.113 C4 N1 #1 C2 #3 H4 63 39 63 5 0 -179.481 0.000 0.000 4.000 0.000 C4 O3 #10 C5 #11 H5 63 6 1 5 0 169.669 0.014 0.000 0.000 0.200 C4 O3 #10 C5 #11 H6 63 6 1 5 0 51.689 0.009 0.000 0.000 0.200 C4 O3 #10 C5 #11 H7 63 6 1 5 0 -73.134 0.023 0.000 0.000 0.200 TOTAL TORSION STRAIN ENERGY = 4.4570 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 79.074 7.977 21.659 -13.682 66.674 4.423 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 C1 #2 3.597 -0.059 0.132 -0.191 -9.866 3.795 0.067 C3 #5 C1 #2 3.576 0.023 0.335 -0.311 5.376 4.075 0.067 N3 #6 N1 #1 3.583 -0.009 0.290 -0.299 3.136 4.006 0.072 N3 #6 C2 #3 3.491 0.114 0.518 -0.404 2.467 4.115 0.069 O1 #7 N1 #1 4.360 -0.047 0.013 -0.060 -1.864 3.823 0.071 O1 #7 C2 #3 4.050 -0.063 0.047 -0.110 -1.537 3.955 0.064 O1 #7 N2 #4 2.867 0.521 1.194 -0.673 25.094 3.620 0.074 O2 #8 N1 #1 4.213 -0.055 0.020 -0.075 -1.928 3.823 0.071 O2 #8 C2 #3 4.322 -0.052 0.020 -0.072 -1.442 3.955 0.064 O2 #8 N2 #4 3.374 -0.055 0.180 -0.235 21.381 3.620 0.074 C4 #9 O1 #7 3.475 0.020 0.319 -0.299 3.255 3.955 0.064 C4 #9 O2 #8 3.047 0.693 1.391 -0.698 3.705 3.955 0.064 O3 #10 C1 #2 2.853 0.940 1.767 -0.827 -7.521 3.771 0.068 O3 #10 C2 #3 3.485 0.007 0.284 -0.277 -0.882 3.936 0.063 O3 #10 N2 #4 3.630 -0.073 0.064 -0.138 13.124 3.590 0.074 O3 #10 N3 #6 3.320 0.050 0.397 -0.347 -24.361 3.827 0.069 O3 #10 O2 #8 3.468 -0.073 0.118 -0.191 16.836 3.590 0.076 C5 #11 N1 #1 3.629 -0.038 0.209 -0.247 0.902 3.961 0.070 C5 #11 C1 #2 4.273 -0.056 0.024 -0.079 5.498 3.938 0.068 C5 #11 C2 #3 4.595 -0.047 0.014 -0.060 0.731 4.075 0.067 C5 #11 C3 #5 3.071 0.971 1.802 -0.831 6.841 4.075 0.067 C5 #11 N3 #6 3.208 0.370 0.940 -0.570 27.425 3.984 0.070 C5 #11 O1 #7 4.079 -0.059 0.027 -0.086 -11.709 3.795 0.069 C5 #11 O2 #8 3.038 0.406 0.991 -0.585 -15.658 3.795 0.069 H1 #12 C2 #3 2.603 1.074 1.632 -0.558 0.000 3.793 0.025 H1 #12 C4 #9 3.385 -0.002 0.101 -0.103 0.000 3.793 0.025 H2 #13 C2 #3 3.173 0.059 0.216 -0.157 0.000 3.793 0.025 H2 #13 C3 #5 3.981 -0.023 0.013 -0.036 0.000 3.793 0.025 H2 #13 C4 #9 2.814 0.440 0.779 -0.339 0.000 3.793 0.025 H2 #13 O3 #10 2.846 0.044 0.238 -0.194 0.000 3.325 0.035 H3 #14 C2 #3 3.190 0.052 0.203 -0.152 0.000 3.793 0.025 H3 #14 C3 #5 3.974 -0.023 0.013 -0.036 0.000 3.793 0.025 H3 #14 C4 #9 2.804 0.460 0.807 -0.347 0.000 3.793 0.025 H3 #14 O3 #10 2.840 0.047 0.244 -0.197 0.000 3.325 0.035 H4 #15 C1 #2 2.805 0.254 0.537 -0.283 3.345 3.599 0.028 H4 #15 C3 #5 3.193 0.051 0.201 -0.151 3.528 3.793 0.025 H4 #15 C4 #9 3.269 0.024 0.153 -0.129 -0.997 3.793 0.025 H4 #15 H1 #12 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 H5 #16 C4 #9 3.253 0.029 0.162 -0.134 0.000 3.793 0.025 H6 #17 C3 #5 2.983 0.193 0.426 -0.233 0.000 3.793 0.025 H6 #17 N3 #6 2.844 0.270 0.558 -0.288 0.000 3.667 0.028 H6 #17 O1 #7 3.430 -0.034 0.027 -0.061 0.000 3.368 0.034 H6 #17 O2 #8 2.895 0.037 0.222 -0.185 0.000 3.368 0.034 H6 #17 C4 #9 2.638 0.931 1.443 -0.512 0.000 3.793 0.025 H7 #18 C3 #5 3.220 0.040 0.182 -0.142 0.000 3.793 0.025 H7 #18 N3 #6 3.108 0.047 0.210 -0.163 0.000 3.667 0.028 H7 #18 O2 #8 2.531 0.523 0.961 -0.438 0.000 3.368 0.034 H7 #18 C4 #9 2.767 0.541 0.919 -0.377 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (1,2-EPOXY-3,3,5,5-TETRAMETHYLCYCLOHEXYL) METHYL SULFOXIDE 981051413 New Structure Name/Conformational Index: FIFGUW RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O O1 #2 O=S O2 #3 OR C1 #4 CR3R C2 #5 CR3R C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC H15 #29 HC H16 #30 HC H17 #31 HC H18 #32 HC H19 #33 HC H20 #34 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 O1 #2 7 O2 #3 6 C1 #4 22 C2 #5 22 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 H15 #29 5 H16 #30 5 H17 #31 5 H18 #32 5 H19 #33 5 H20 #34 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 H17 #31 0.000 H18 #32 0.000 H19 #33 0.000 H20 #34 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.211 O1 #2 -0.500 O2 #3 -0.296 C1 #4 0.149 C2 #5 -0.047 C3 #6 0.095 C4 #7 0.000 C5 #8 0.000 C6 #9 0.095 C7 #10 0.000 C8 #11 0.194 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H1 #15 0.100 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 H17 #31 0.000 H18 #32 0.000 H19 #33 0.000 H20 #34 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 41.81492 Bond Stretching 3.48500 Angle Bending 7.05880 Out-of-Plane Bending 0.00000 Stretch-Bend -0.35837 Bond Torsion Rotatable Bonds 0.41194 Ring Bonds 8.18661 Total Torsion 8.59855 Nonbonded vdW Repulsion 56.67512 vdW Attraction -36.59783 Net vdW 20.07729 Electrostatic 2.95364 RMS gradient = 2.84E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 17 7 0 1.500 1.500 0.000 0.000 8.770 S1 #1 C1 #4 17 22 0 1.815 1.844 -0.029 0.161 2.566 S1 #1 C8 #11 17 1 0 1.807 1.813 -0.006 0.008 2.841 O2 #3 C1 #4 6 22 0 1.434 1.433 0.001 0.000 4.556 O2 #3 C2 #5 6 22 0 1.436 1.433 0.003 0.002 4.556 C1 #4 C2 #5 22 22 0 1.505 1.499 0.006 0.011 3.969 C1 #4 C6 #9 22 1 0 1.489 1.482 0.007 0.014 4.286 C2 #5 C3 #6 22 1 0 1.512 1.482 0.030 0.263 4.286 C2 #5 H1 #15 22 5 0 1.083 1.082 0.001 0.000 5.191 C3 #6 C4 #7 1 1 0 1.554 1.508 0.046 0.603 4.258 C3 #6 C7 #10 1 1 0 1.546 1.508 0.038 0.401 4.258 C3 #6 C11 #14 1 1 0 1.543 1.508 0.035 0.348 4.258 C4 #7 C5 #8 1 1 0 1.553 1.508 0.045 0.570 4.258 C4 #7 H2 #16 1 5 0 1.099 1.093 0.006 0.011 4.766 C4 #7 H3 #17 1 5 0 1.100 1.093 0.007 0.018 4.766 C5 #8 C6 #9 1 1 0 1.545 1.508 0.037 0.397 4.258 C5 #8 C9 #12 1 1 0 1.544 1.508 0.036 0.370 4.258 C5 #8 C10 #13 1 1 0 1.538 1.508 0.030 0.258 4.258 C6 #9 H4 #18 1 5 0 1.097 1.093 0.004 0.006 4.766 C6 #9 H5 #19 1 5 0 1.099 1.093 0.006 0.010 4.766 C7 #10 H6 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #10 H7 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 H8 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #11 H9 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766 C8 #11 H10 #24 1 5 0 1.092 1.093 -0.001 0.000 4.766 C8 #11 H11 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #12 H12 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 H13 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 H14 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #13 H15 #29 1 5 0 1.097 1.093 0.004 0.004 4.766 C10 #13 H16 #30 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #13 H17 #31 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #14 H18 #32 1 5 0 1.097 1.093 0.004 0.006 4.766 C11 #14 H19 #33 1 5 0 1.091 1.093 -0.002 0.001 4.766 C11 #14 H20 #34 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.4850 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 C1 7 17 22 0 106.199 104.928 1.271 0.051 1.449 O1 S1 #1 C8 7 17 1 0 108.026 107.104 0.922 0.026 1.408 C1 S1 #1 C8 22 17 1 0 96.625 92.591 4.034 0.493 1.423 C1 O2 #3 C2 22 6 22 3 63.271 58.680 4.591 0.108 0.242 S1 C1 #4 O2 17 22 6 0 110.698 108.583 2.115 0.128 1.328 S1 C1 #4 C2 17 22 22 0 115.614 111.106 4.508 0.444 1.029 S1 C1 #4 C6 17 22 1 0 118.108 109.087 9.021 1.789 1.070 O2 C1 #4 C2 6 22 22 3 58.406 60.711 -2.305 0.024 0.205 O2 C1 #4 C6 6 22 1 0 114.504 113.545 0.959 0.024 1.179 C2 C1 #4 C6 22 22 1 0 123.352 118.246 5.106 0.480 0.871 O2 C2 #5 C1 6 22 22 3 58.322 60.711 -2.389 0.026 0.205 O2 C2 #5 C3 6 22 1 0 115.298 113.545 1.753 0.078 1.179 O2 C2 #5 H1 6 22 5 0 116.684 117.836 -1.152 0.020 0.683 C1 C2 #5 C3 22 22 1 0 121.051 118.246 2.805 0.147 0.871 C1 C2 #5 H1 22 22 5 0 120.153 117.875 2.278 0.065 0.583 C3 C2 #5 H1 1 22 5 0 113.647 111.788 1.859 0.045 0.604 C2 C3 #6 C4 22 1 1 0 111.990 110.125 1.865 0.075 1.001 C2 C3 #6 C7 22 1 1 0 109.155 110.125 -0.970 0.021 1.001 C2 C3 #6 C11 22 1 1 0 109.419 110.125 -0.706 0.011 1.001 C4 C3 #6 C7 1 1 1 0 108.479 109.608 -1.129 0.024 0.851 C4 C3 #6 C11 1 1 1 0 111.003 109.608 1.395 0.036 0.851 C7 C3 #6 C11 1 1 1 0 106.631 109.608 -2.977 0.169 0.851 C3 C4 #7 C5 1 1 1 0 117.031 109.608 7.423 0.975 0.851 C3 C4 #7 H2 1 1 5 0 109.483 110.549 -1.066 0.016 0.636 C3 C4 #7 H3 1 1 5 0 107.988 110.549 -2.561 0.093 0.636 C5 C4 #7 H2 1 1 5 0 109.711 110.549 -0.838 0.010 0.636 C5 C4 #7 H3 1 1 5 0 106.798 110.549 -3.751 0.201 0.636 H2 C4 #7 H3 5 1 5 0 105.130 108.836 -3.706 0.159 0.516 C4 C5 #8 C6 1 1 1 0 109.862 109.608 0.254 0.001 0.851 C4 C5 #8 C9 1 1 1 0 108.096 109.608 -1.512 0.043 0.851 C4 C5 #8 C10 1 1 1 0 112.831 109.608 3.223 0.189 0.851 C6 C5 #8 C9 1 1 1 0 108.618 109.608 -0.990 0.018 0.851 C6 C5 #8 C10 1 1 1 0 109.853 109.608 0.245 0.001 0.851 C9 C5 #8 C10 1 1 1 0 107.456 109.608 -2.152 0.088 0.851 C1 C6 #9 C5 22 1 1 0 112.138 110.125 2.013 0.088 1.001 C1 C6 #9 H4 22 1 5 0 111.676 110.380 1.296 0.023 0.618 C1 C6 #9 H5 22 1 5 0 108.463 110.380 -1.917 0.050 0.618 C5 C6 #9 H4 1 1 5 0 109.067 110.549 -1.482 0.031 0.636 C5 C6 #9 H5 1 1 5 0 109.686 110.549 -0.863 0.010 0.636 H4 C6 #9 H5 5 1 5 0 105.591 108.836 -3.245 0.122 0.516 C3 C7 #10 H6 1 1 5 0 111.171 110.549 0.622 0.005 0.636 C3 C7 #10 H7 1 1 5 0 111.207 110.549 0.658 0.006 0.636 C3 C7 #10 H8 1 1 5 0 111.475 110.549 0.926 0.012 0.636 H6 C7 #10 H7 5 1 5 0 108.035 108.836 -0.801 0.007 0.516 H6 C7 #10 H8 5 1 5 0 106.995 108.836 -1.841 0.039 0.516 H7 C7 #10 H8 5 1 5 0 107.766 108.836 -1.070 0.013 0.516 S1 C8 #11 H9 17 1 5 0 110.535 107.944 2.591 0.092 0.634 S1 C8 #11 H10 17 1 5 0 109.819 107.944 1.875 0.048 0.634 S1 C8 #11 H11 17 1 5 0 108.342 107.944 0.398 0.002 0.634 H9 C8 #11 H10 5 1 5 0 110.131 108.836 1.295 0.019 0.516 H9 C8 #11 H11 5 1 5 0 108.982 108.836 0.146 0.000 0.516 H10 C8 #11 H11 5 1 5 0 108.990 108.836 0.154 0.000 0.516 C5 C9 #12 H12 1 1 5 0 111.260 110.549 0.711 0.007 0.636 C5 C9 #12 H13 1 1 5 0 111.077 110.549 0.528 0.004 0.636 C5 C9 #12 H14 1 1 5 0 111.355 110.549 0.806 0.009 0.636 H12 C9 #12 H13 5 1 5 0 107.788 108.836 -1.048 0.013 0.516 H12 C9 #12 H14 5 1 5 0 107.499 108.836 -1.337 0.020 0.516 H13 C9 #12 H14 5 1 5 0 107.681 108.836 -1.155 0.015 0.516 C5 C10 #13 H15 1 1 5 0 110.934 110.549 0.385 0.002 0.636 C5 C10 #13 H16 1 1 5 0 112.312 110.549 1.763 0.043 0.636 C5 C10 #13 H17 1 1 5 0 111.189 110.549 0.640 0.006 0.636 H15 C10 #13 H16 5 1 5 0 106.208 108.836 -2.628 0.080 0.516 H15 C10 #13 H17 5 1 5 0 107.449 108.836 -1.387 0.022 0.516 H16 C10 #13 H17 5 1 5 0 108.501 108.836 -0.335 0.001 0.516 C3 C11 #14 H18 1 1 5 0 110.854 110.549 0.305 0.001 0.636 C3 C11 #14 H19 1 1 5 0 112.719 110.549 2.170 0.065 0.636 C3 C11 #14 H20 1 1 5 0 111.359 110.549 0.810 0.009 0.636 H18 C11 #14 H19 5 1 5 0 106.113 108.836 -2.723 0.085 0.516 H18 C11 #14 H20 5 1 5 0 107.450 108.836 -1.386 0.022 0.516 H19 C11 #14 H20 5 1 5 0 108.063 108.836 -0.773 0.007 0.516 TOTAL ANGLE STRAIN ENERGY = 7.0588 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 C1 7 17 22 0 106.199 1.271 0.000 0.000 0.300 C1 S1 #1 O1 22 17 7 0 106.199 1.271 -0.029 -0.027 0.300 O1 S1 #1 C8 7 17 1 0 108.026 0.922 0.000 0.000 0.300 C8 S1 #1 O1 1 17 7 0 108.026 0.922 -0.006 -0.004 0.300 C1 S1 #1 C8 22 17 1 0 96.625 4.034 -0.029 -0.087 0.300 C8 S1 #1 C1 1 17 22 0 96.625 4.034 -0.006 -0.019 0.300 C1 O2 #3 C2 22 6 22 5 63.271 4.591 0.001 0.004 0.300 C2 O2 #3 C1 22 6 22 5 63.271 4.591 0.003 0.009 0.300 S1 C1 #4 O2 17 22 6 0 110.698 2.115 -0.029 -0.076 0.500 O2 C1 #4 S1 6 22 17 0 110.698 2.115 0.001 0.002 0.300 S1 C1 #4 C2 17 22 22 0 115.614 4.508 -0.029 -0.162 0.500 C2 C1 #4 S1 22 22 17 0 115.614 4.508 0.006 0.021 0.300 S1 C1 #4 C6 17 22 1 0 118.108 9.021 -0.029 -0.325 0.500 C6 C1 #4 S1 1 22 17 0 118.108 9.021 0.007 0.047 0.300 O2 C1 #4 C2 6 22 22 5 58.406 -2.305 0.001 -0.002 0.300 C2 C1 #4 O2 22 22 6 5 58.406 -2.305 0.006 -0.011 0.300 O2 C1 #4 C6 6 22 1 0 114.504 0.959 0.001 0.001 0.300 C6 C1 #4 O2 1 22 6 0 114.504 0.959 0.007 0.005 0.300 C2 C1 #4 C6 22 22 1 0 123.352 5.106 0.006 0.003 0.039 C6 C1 #4 C2 1 22 22 0 123.352 5.106 0.007 0.018 0.199 O2 C2 #5 C1 6 22 22 5 58.322 -2.389 0.003 -0.005 0.300 C1 C2 #5 O2 22 22 6 5 58.322 -2.389 0.006 -0.011 0.300 O2 C2 #5 C3 6 22 1 0 115.298 1.753 0.003 0.003 0.300 C3 C2 #5 O2 1 22 6 0 115.298 1.753 0.030 0.040 0.300 O2 C2 #5 H1 6 22 5 0 116.684 -1.152 0.003 -0.002 0.300 H1 C2 #5 O2 5 22 6 0 116.684 -1.152 0.001 0.000 0.100 C1 C2 #5 C3 22 22 1 0 121.051 2.805 0.006 0.002 0.039 C3 C2 #5 C1 1 22 22 0 121.051 2.805 0.030 0.042 0.199 C1 C2 #5 H1 22 22 5 0 120.153 2.278 0.006 0.004 0.108 H1 C2 #5 C1 5 22 22 0 120.153 2.278 0.001 0.001 0.181 C3 C2 #5 H1 1 22 5 0 113.647 1.859 0.030 0.009 0.067 H1 C2 #5 C3 5 22 1 0 113.647 1.859 0.001 0.001 0.174 C2 C3 #6 C4 22 1 1 0 111.990 1.865 0.030 0.042 0.300 C4 C3 #6 C2 1 1 22 0 111.990 1.865 0.046 0.065 0.300 C2 C3 #6 C7 22 1 1 0 109.155 -0.970 0.030 -0.022 0.300 C7 C3 #6 C2 1 1 22 0 109.155 -0.970 0.038 -0.027 0.300 C2 C3 #6 C11 22 1 1 0 109.419 -0.706 0.030 -0.016 0.300 C11 C3 #6 C2 1 1 22 0 109.419 -0.706 0.035 -0.019 0.300 C4 C3 #6 C7 1 1 1 0 108.479 -1.129 0.046 -0.027 0.206 C7 C3 #6 C4 1 1 1 0 108.479 -1.129 0.038 -0.022 0.206 C4 C3 #6 C11 1 1 1 0 111.003 1.395 0.046 0.034 0.206 C11 C3 #6 C4 1 1 1 0 111.003 1.395 0.035 0.025 0.206 C7 C3 #6 C11 1 1 1 0 106.631 -2.977 0.038 -0.058 0.206 C11 C3 #6 C7 1 1 1 0 106.631 -2.977 0.035 -0.054 0.206 C3 C4 #7 C5 1 1 1 0 117.031 7.423 0.046 0.178 0.206 C5 C4 #7 C3 1 1 1 0 117.031 7.423 0.045 0.173 0.206 C3 C4 #7 H2 1 1 5 0 109.483 -1.066 0.046 -0.028 0.227 H2 C4 #7 C3 5 1 1 0 109.483 -1.066 0.006 -0.001 0.070 C3 C4 #7 H3 1 1 5 0 107.988 -2.561 0.046 -0.068 0.227 H3 C4 #7 C3 5 1 1 0 107.988 -2.561 0.007 -0.003 0.070 C5 C4 #7 H2 1 1 5 0 109.711 -0.838 0.045 -0.022 0.227 H2 C4 #7 C5 5 1 1 0 109.711 -0.838 0.006 -0.001 0.070 C5 C4 #7 H3 1 1 5 0 106.798 -3.751 0.045 -0.096 0.227 H3 C4 #7 C5 5 1 1 0 106.798 -3.751 0.007 -0.005 0.070 H2 C4 #7 H3 5 1 5 0 105.130 -3.706 0.006 -0.006 0.115 H3 C4 #7 H2 5 1 5 0 105.130 -3.706 0.007 -0.008 0.115 C4 C5 #8 C6 1 1 1 0 109.862 0.254 0.045 0.006 0.206 C6 C5 #8 C4 1 1 1 0 109.862 0.254 0.037 0.005 0.206 C4 C5 #8 C9 1 1 1 0 108.096 -1.512 0.045 -0.035 0.206 C9 C5 #8 C4 1 1 1 0 108.096 -1.512 0.036 -0.028 0.206 C4 C5 #8 C10 1 1 1 0 112.831 3.223 0.045 0.075 0.206 C10 C5 #8 C4 1 1 1 0 112.831 3.223 0.030 0.050 0.206 C6 C5 #8 C9 1 1 1 0 108.618 -0.990 0.037 -0.019 0.206 C9 C5 #8 C6 1 1 1 0 108.618 -0.990 0.036 -0.018 0.206 C6 C5 #8 C10 1 1 1 0 109.853 0.245 0.037 0.005 0.206 C10 C5 #8 C6 1 1 1 0 109.853 0.245 0.030 0.004 0.206 C9 C5 #8 C10 1 1 1 0 107.456 -2.152 0.036 -0.040 0.206 C10 C5 #8 C9 1 1 1 0 107.456 -2.152 0.030 -0.033 0.206 C1 C6 #9 C5 22 1 1 0 112.138 2.013 0.007 0.010 0.300 C5 C6 #9 C1 1 1 22 0 112.138 2.013 0.037 0.057 0.300 C1 C6 #9 H4 22 1 5 0 111.676 1.296 0.007 0.006 0.267 H4 C6 #9 C1 5 1 22 0 111.676 1.296 0.004 0.001 0.055 C1 C6 #9 H5 22 1 5 0 108.463 -1.917 0.007 -0.009 0.267 H5 C6 #9 C1 5 1 22 0 108.463 -1.917 0.006 -0.001 0.055 C5 C6 #9 H4 1 1 5 0 109.067 -1.482 0.037 -0.032 0.227 H4 C6 #9 C5 5 1 1 0 109.067 -1.482 0.004 -0.001 0.070 C5 C6 #9 H5 1 1 5 0 109.686 -0.863 0.037 -0.018 0.227 H5 C6 #9 C5 5 1 1 0 109.686 -0.863 0.006 -0.001 0.070 H4 C6 #9 H5 5 1 5 0 105.591 -3.245 0.004 -0.004 0.115 H5 C6 #9 H4 5 1 5 0 105.591 -3.245 0.006 -0.005 0.115 C3 C7 #10 H6 1 1 5 0 111.171 0.622 0.038 0.013 0.227 H6 C7 #10 C3 5 1 1 0 111.171 0.622 0.003 0.000 0.070 C3 C7 #10 H7 1 1 5 0 111.207 0.658 0.038 0.014 0.227 H7 C7 #10 C3 5 1 1 0 111.207 0.658 0.003 0.000 0.070 C3 C7 #10 H8 1 1 5 0 111.475 0.926 0.038 0.020 0.227 H8 C7 #10 C3 5 1 1 0 111.475 0.926 0.003 0.000 0.070 H6 C7 #10 H7 5 1 5 0 108.035 -0.801 0.003 -0.001 0.115 H7 C7 #10 H6 5 1 5 0 108.035 -0.801 0.003 -0.001 0.115 H6 C7 #10 H8 5 1 5 0 106.995 -1.841 0.003 -0.002 0.115 H8 C7 #10 H6 5 1 5 0 106.995 -1.841 0.003 -0.002 0.115 H7 C7 #10 H8 5 1 5 0 107.766 -1.070 0.003 -0.001 0.115 H8 C7 #10 H7 5 1 5 0 107.766 -1.070 0.003 -0.001 0.115 S1 C8 #11 H9 17 1 5 0 110.535 2.591 -0.006 -0.014 0.350 H9 C8 #11 S1 5 1 17 0 110.535 2.591 -0.001 0.000 0.050 S1 C8 #11 H10 17 1 5 0 109.819 1.875 -0.006 -0.010 0.350 H10 C8 #11 S1 5 1 17 0 109.819 1.875 -0.001 0.000 0.050 S1 C8 #11 H11 17 1 5 0 108.342 0.398 -0.006 -0.002 0.350 H11 C8 #11 S1 5 1 17 0 108.342 0.398 0.000 0.000 0.050 H9 C8 #11 H10 5 1 5 0 110.131 1.295 -0.001 0.000 0.115 H10 C8 #11 H9 5 1 5 0 110.131 1.295 -0.001 0.000 0.115 H9 C8 #11 H11 5 1 5 0 108.982 0.146 -0.001 0.000 0.115 H11 C8 #11 H9 5 1 5 0 108.982 0.146 0.000 0.000 0.115 H10 C8 #11 H11 5 1 5 0 108.990 0.154 -0.001 0.000 0.115 H11 C8 #11 H10 5 1 5 0 108.990 0.154 0.000 0.000 0.115 C5 C9 #12 H12 1 1 5 0 111.260 0.711 0.036 0.015 0.227 H12 C9 #12 C5 5 1 1 0 111.260 0.711 0.003 0.000 0.070 C5 C9 #12 H13 1 1 5 0 111.077 0.528 0.036 0.011 0.227 H13 C9 #12 C5 5 1 1 0 111.077 0.528 0.003 0.000 0.070 C5 C9 #12 H14 1 1 5 0 111.355 0.806 0.036 0.017 0.227 H14 C9 #12 C5 5 1 1 0 111.355 0.806 0.003 0.000 0.070 H12 C9 #12 H13 5 1 5 0 107.788 -1.048 0.003 -0.001 0.115 H13 C9 #12 H12 5 1 5 0 107.788 -1.048 0.003 -0.001 0.115 H12 C9 #12 H14 5 1 5 0 107.499 -1.337 0.003 -0.001 0.115 H14 C9 #12 H12 5 1 5 0 107.499 -1.337 0.003 -0.001 0.115 H13 C9 #12 H14 5 1 5 0 107.681 -1.155 0.003 -0.001 0.115 H14 C9 #12 H13 5 1 5 0 107.681 -1.155 0.003 -0.001 0.115 C5 C10 #13 H15 1 1 5 0 110.934 0.385 0.030 0.007 0.227 H15 C10 #13 C5 5 1 1 0 110.934 0.385 0.004 0.000 0.070 C5 C10 #13 H16 1 1 5 0 112.312 1.763 0.030 0.030 0.227 H16 C10 #13 C5 5 1 1 0 112.312 1.763 0.000 0.000 0.070 C5 C10 #13 H17 1 1 5 0 111.189 0.640 0.030 0.011 0.227 H17 C10 #13 C5 5 1 1 0 111.189 0.640 0.002 0.000 0.070 H15 C10 #13 H16 5 1 5 0 106.208 -2.628 0.004 -0.003 0.115 H16 C10 #13 H15 5 1 5 0 106.208 -2.628 0.000 0.000 0.115 H15 C10 #13 H17 5 1 5 0 107.449 -1.387 0.004 -0.001 0.115 H17 C10 #13 H15 5 1 5 0 107.449 -1.387 0.002 -0.001 0.115 H16 C10 #13 H17 5 1 5 0 108.501 -0.335 0.000 0.000 0.115 H17 C10 #13 H16 5 1 5 0 108.501 -0.335 0.002 0.000 0.115 C3 C11 #14 H18 1 1 5 0 110.854 0.305 0.035 0.006 0.227 H18 C11 #14 C3 5 1 1 0 110.854 0.305 0.004 0.000 0.070 C3 C11 #14 H19 1 1 5 0 112.719 2.170 0.035 0.043 0.227 H19 C11 #14 C3 5 1 1 0 112.719 2.170 -0.002 -0.001 0.070 C3 C11 #14 H20 1 1 5 0 111.359 0.810 0.035 0.016 0.227 H20 C11 #14 C3 5 1 1 0 111.359 0.810 0.003 0.000 0.070 H18 C11 #14 H19 5 1 5 0 106.113 -2.723 0.004 -0.003 0.115 H19 C11 #14 H18 5 1 5 0 106.113 -2.723 -0.002 0.001 0.115 H18 C11 #14 H20 5 1 5 0 107.450 -1.386 0.004 -0.002 0.115 H20 C11 #14 H18 5 1 5 0 107.450 -1.386 0.003 -0.001 0.115 H19 C11 #14 H20 5 1 5 0 108.063 -0.773 -0.002 0.000 0.115 H20 C11 #14 H19 5 1 5 0 108.063 -0.773 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3584 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 S1 C1 C8 #11 7 17 22 1 -68.037 0.000 0.000 O1 S1 C8 C1 #4 7 17 1 22 69.485 0.000 0.000 C1 S1 C8 O1 #2 22 17 1 7 -63.714 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 O2 #3 C2 17 22 6 22 0 108.069 0.197 0.000 0.000 0.217 S1 C1 #4 C2 #5 O2 17 22 22 6 0 -99.514 0.174 0.000 0.000 0.236 S1 C1 #4 C2 #5 C3 17 22 22 1 0 158.093 0.069 0.000 0.000 0.236 S1 C1 #4 C2 #5 H1 17 22 22 5 0 5.069 0.232 0.000 0.000 0.236 S1 C1 #4 C6 #9 C5 17 22 1 1 0 -136.386 0.195 0.000 0.000 0.236 S1 C1 #4 C6 #9 H4 17 22 1 5 0 -13.619 0.207 0.000 0.000 0.236 S1 C1 #4 C6 #9 H5 17 22 1 5 0 102.333 0.189 0.000 0.000 0.236 O1 S1 #1 C1 #4 O2 7 17 22 6 0 179.123 0.000 0.000 0.000 0.000 O1 S1 #1 C1 #4 C2 7 17 22 22 0 -116.977 0.000 0.000 0.000 0.000 O1 S1 #1 C1 #4 C6 7 17 22 1 0 44.337 0.000 0.000 0.000 0.000 O1 S1 #1 C8 #11 H9 7 17 1 5 0 -50.367 0.013 0.000 0.000 0.212 O1 S1 #1 C8 #11 H10 7 17 1 5 0 -172.079 0.009 0.000 0.000 0.212 O1 S1 #1 C8 #11 H11 7 17 1 5 0 68.981 0.012 0.000 0.000 0.212 O2 C1 #4 S1 #1 C8 6 22 17 1 0 68.136 0.000 0.000 0.000 0.000 O2 C1 #4 C2 #5 C3 6 22 22 1 0 -102.393 0.189 0.000 0.000 0.236 O2 C1 #4 C2 #5 H1 6 22 22 5 0 104.583 0.200 0.000 0.000 0.236 O2 C1 #4 C6 #9 C5 6 22 1 1 0 90.471 0.121 0.000 0.000 0.236 O2 C1 #4 C6 #9 H4 6 22 1 5 0 -146.762 0.138 0.000 0.000 0.236 O2 C1 #4 C6 #9 H5 6 22 1 5 0 -30.810 0.113 0.000 0.000 0.236 O2 C2 #5 C1 #4 C6 6 22 22 1 0 100.260 0.178 0.000 0.000 0.236 O2 C2 #5 C3 #6 C4 6 22 1 1 0 -59.316 0.000 0.000 0.000 0.236 O2 C2 #5 C3 #6 C7 6 22 1 1 0 60.824 0.000 0.000 0.000 0.236 O2 C2 #5 C3 #6 C11 6 22 1 1 0 177.166 0.001 0.000 0.000 0.236 C1 S1 #1 C8 #11 H9 22 17 1 5 0 59.093 0.000 0.000 0.000 0.350 C1 S1 #1 C8 #11 H10 22 17 1 5 0 -62.619 0.002 0.000 0.000 0.350 C1 S1 #1 C8 #11 H11 22 17 1 5 0 178.441 0.001 0.000 0.000 0.350 C1 O2 #3 C2 #5 C3 22 6 22 1 0 112.254 0.208 0.000 0.000 0.217 C1 O2 #3 C2 #5 H1 22 6 22 5 0 -110.515 0.204 0.000 0.000 0.217 C1 C2 #5 C3 #6 C4 22 22 1 1 0 7.516 0.227 0.000 0.000 0.236 C1 C2 #5 C3 #6 C7 22 22 1 1 0 127.657 0.227 0.000 0.000 0.236 C1 C2 #5 C3 #6 C11 22 22 1 1 0 -116.002 0.233 0.000 0.000 0.236 C1 C6 #9 C5 #8 C4 22 1 1 1 0 -48.323 0.027 0.000 0.000 0.300 C1 C6 #9 C5 #8 C9 22 1 1 1 0 -166.369 0.037 0.000 0.000 0.300 C1 C6 #9 C5 #8 C10 22 1 1 1 0 76.361 0.052 0.000 0.000 0.300 C2 O2 #3 C1 #4 C6 22 6 22 1 0 -115.403 0.214 0.000 0.000 0.217 C2 C1 #4 S1 #1 C8 22 22 17 1 0 132.036 0.000 0.000 0.000 0.000 C2 C1 #4 C6 #9 C5 22 22 1 1 0 23.380 0.158 0.000 0.000 0.236 C2 C1 #4 C6 #9 H4 22 22 1 5 0 146.146 0.142 0.000 0.000 0.236 C2 C1 #4 C6 #9 H5 22 22 1 5 0 -97.901 0.165 0.000 0.000 0.236 C2 C3 #6 C4 #7 C5 22 1 1 1 0 -35.958 0.104 0.000 0.000 0.300 C2 C3 #6 C4 #7 H2 22 1 1 5 0 -161.558 0.065 0.000 0.000 0.300 C2 C3 #6 C4 #7 H3 22 1 1 5 0 84.490 0.107 0.000 0.000 0.300 C2 C3 #6 C7 #10 H6 22 1 1 5 0 57.619 0.001 0.000 0.000 0.300 C2 C3 #6 C7 #10 H7 22 1 1 5 0 178.044 0.001 0.000 0.000 0.300 C2 C3 #6 C7 #10 H8 22 1 1 5 0 -61.668 0.001 0.000 0.000 0.300 C2 C3 #6 C11 #14 H18 22 1 1 5 0 -63.904 0.003 0.000 0.000 0.300 C2 C3 #6 C11 #14 H19 22 1 1 5 0 54.877 0.005 0.000 0.000 0.300 C2 C3 #6 C11 #14 H20 22 1 1 5 0 176.522 0.002 0.000 0.000 0.300 C3 C2 #5 C1 #4 C6 1 22 22 1 0 -2.132 0.235 0.000 0.000 0.236 C3 C4 #7 C5 #8 C6 1 1 1 1 0 57.785 0.568 0.103 0.681 0.332 C3 C4 #7 C5 #8 C9 1 1 1 1 0 176.154 0.007 0.103 0.681 0.332 C3 C4 #7 C5 #8 C10 1 1 1 1 0 -65.162 0.640 0.103 0.681 0.332 C4 C3 #6 C2 #5 H1 1 1 22 5 0 162.163 0.048 0.000 0.000 0.236 C4 C3 #6 C7 #10 H6 1 1 1 5 0 179.896 0.000 0.639 -0.630 0.264 C4 C3 #6 C7 #10 H7 1 1 1 5 0 -59.679 0.011 0.639 -0.630 0.264 C4 C3 #6 C7 #10 H8 1 1 1 5 0 60.609 -0.002 0.639 -0.630 0.264 C4 C3 #6 C11 #14 H18 1 1 1 5 0 171.998 0.002 0.639 -0.630 0.264 C4 C3 #6 C11 #14 H19 1 1 1 5 0 -69.222 -0.103 0.639 -0.630 0.264 C4 C3 #6 C11 #14 H20 1 1 1 5 0 52.424 0.129 0.639 -0.630 0.264 C4 C5 #8 C6 #9 H4 1 1 1 5 0 -172.553 0.002 0.639 -0.630 0.264 C4 C5 #8 C6 #9 H5 1 1 1 5 0 72.252 -0.128 0.639 -0.630 0.264 C4 C5 #8 C9 #12 H12 1 1 1 5 0 -177.741 0.000 0.639 -0.630 0.264 C4 C5 #8 C9 #12 H13 1 1 1 5 0 62.176 -0.023 0.639 -0.630 0.264 C4 C5 #8 C9 #12 H14 1 1 1 5 0 -57.836 0.039 0.639 -0.630 0.264 C4 C5 #8 C10 #13 H15 1 1 1 5 0 -167.986 0.005 0.639 -0.630 0.264 C4 C5 #8 C10 #13 H16 1 1 1 5 0 73.327 -0.136 0.639 -0.630 0.264 C4 C5 #8 C10 #13 H17 1 1 1 5 0 -48.474 0.202 0.639 -0.630 0.264 C5 C4 #7 C3 #6 C7 1 1 1 1 0 -156.492 0.223 0.103 0.681 0.332 C5 C4 #7 C3 #6 C11 1 1 1 1 0 86.665 0.870 0.103 0.681 0.332 C6 C1 #4 S1 #1 C8 1 22 17 1 0 -66.650 0.000 0.000 0.000 0.000 C6 C1 #4 C2 #5 H1 1 22 22 5 0 -155.156 0.087 0.000 0.000 0.236 C6 C5 #8 C4 #7 H2 1 1 1 5 0 -176.728 0.000 0.639 -0.630 0.264 C6 C5 #8 C4 #7 H3 1 1 1 5 0 -63.290 -0.038 0.639 -0.630 0.264 C6 C5 #8 C9 #12 H12 1 1 1 5 0 -58.581 0.028 0.639 -0.630 0.264 C6 C5 #8 C9 #12 H13 1 1 1 5 0 -178.664 0.000 0.639 -0.630 0.264 C6 C5 #8 C9 #12 H14 1 1 1 5 0 61.324 -0.012 0.639 -0.630 0.264 C6 C5 #8 C10 #13 H15 1 1 1 5 0 69.062 -0.101 0.639 -0.630 0.264 C6 C5 #8 C10 #13 H16 1 1 1 5 0 -49.625 0.180 0.639 -0.630 0.264 C6 C5 #8 C10 #13 H17 1 1 1 5 0 -171.425 0.003 0.639 -0.630 0.264 C7 C3 #6 C2 #5 H1 1 1 22 5 0 -77.696 0.047 0.000 0.000 0.236 C7 C3 #6 C4 #7 H2 1 1 1 5 0 77.907 -0.162 0.639 -0.630 0.264 C7 C3 #6 C4 #7 H3 1 1 1 5 0 -36.044 0.451 0.639 -0.630 0.264 C7 C3 #6 C11 #14 H18 1 1 1 5 0 54.027 0.101 0.639 -0.630 0.264 C7 C3 #6 C11 #14 H19 1 1 1 5 0 172.808 0.002 0.639 -0.630 0.264 C7 C3 #6 C11 #14 H20 1 1 1 5 0 -65.546 -0.065 0.639 -0.630 0.264 C9 C5 #8 C4 #7 H2 1 1 1 5 0 -58.359 0.031 0.639 -0.630 0.264 C9 C5 #8 C4 #7 H3 1 1 1 5 0 55.080 0.083 0.639 -0.630 0.264 C9 C5 #8 C6 #9 H4 1 1 1 5 0 69.401 -0.104 0.639 -0.630 0.264 C9 C5 #8 C6 #9 H5 1 1 1 5 0 -45.794 0.253 0.639 -0.630 0.264 C9 C5 #8 C10 #13 H15 1 1 1 5 0 -48.930 0.193 0.639 -0.630 0.264 C9 C5 #8 C10 #13 H16 1 1 1 5 0 -167.617 0.005 0.639 -0.630 0.264 C9 C5 #8 C10 #13 H17 1 1 1 5 0 70.582 -0.115 0.639 -0.630 0.264 C10 C5 #8 C4 #7 H2 1 1 1 5 0 60.325 0.002 0.639 -0.630 0.264 C10 C5 #8 C4 #7 H3 1 1 1 5 0 173.764 0.001 0.639 -0.630 0.264 C10 C5 #8 C6 #9 H4 1 1 1 5 0 -47.869 0.213 0.639 -0.630 0.264 C10 C5 #8 C6 #9 H5 1 1 1 5 0 -163.064 0.009 0.639 -0.630 0.264 C10 C5 #8 C9 #12 H12 1 1 1 5 0 60.209 0.004 0.639 -0.630 0.264 C10 C5 #8 C9 #12 H13 1 1 1 5 0 -59.874 0.009 0.639 -0.630 0.264 C10 C5 #8 C9 #12 H14 1 1 1 5 0 -179.886 0.000 0.639 -0.630 0.264 C11 C3 #6 C2 #5 H1 1 1 22 5 0 38.645 0.066 0.000 0.000 0.236 C11 C3 #6 C4 #7 H2 1 1 1 5 0 -38.936 0.392 0.639 -0.630 0.264 C11 C3 #6 C4 #7 H3 1 1 1 5 0 -152.887 0.016 0.639 -0.630 0.264 C11 C3 #6 C7 #10 H6 1 1 1 5 0 -60.486 0.000 0.639 -0.630 0.264 C11 C3 #6 C7 #10 H7 1 1 1 5 0 59.939 0.008 0.639 -0.630 0.264 C11 C3 #6 C7 #10 H8 1 1 1 5 0 -179.773 0.000 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 8.5986 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 23.443 20.077 56.675 -36.598 2.954 0.412 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 O1 #2 3.905 -0.058 0.020 -0.078 9.319 3.526 0.076 C2 #5 O1 #2 3.743 -0.066 0.073 -0.139 1.543 3.776 0.066 C3 #6 S1 #1 4.209 -0.128 0.097 -0.225 1.169 4.111 0.131 C4 #7 S1 #1 4.652 -0.090 0.026 -0.116 0.000 4.111 0.131 C4 #7 O2 #3 3.030 0.373 0.934 -0.561 0.000 3.771 0.068 C4 #7 C1 #4 2.880 1.556 2.621 -1.064 0.000 3.961 0.068 C5 #8 S1 #1 4.062 -0.131 0.153 -0.284 0.000 4.111 0.131 C5 #8 O1 #2 4.135 -0.051 0.018 -0.070 0.000 3.747 0.067 C5 #8 O2 #3 3.300 0.029 0.353 -0.324 0.000 3.771 0.068 C5 #8 C2 #5 2.954 1.135 2.039 -0.904 0.000 3.961 0.068 C6 #9 O1 #2 3.116 0.184 0.625 -0.441 -3.737 3.747 0.067 C6 #9 C3 #6 3.104 0.514 1.148 -0.634 0.713 3.938 0.068 C7 #10 O2 #3 2.983 0.487 1.108 -0.621 0.000 3.771 0.068 C7 #10 C1 #4 3.730 -0.056 0.145 -0.201 0.000 3.961 0.068 C7 #10 C5 #8 3.917 -0.068 0.072 -0.140 0.000 3.938 0.068 C7 #10 C6 #9 4.276 -0.056 0.023 -0.079 0.000 3.938 0.068 C8 #11 O2 #3 3.104 0.236 0.717 -0.481 -4.523 3.771 0.068 C8 #11 C2 #5 3.934 -0.068 0.074 -0.142 -0.568 3.961 0.068 C8 #11 C6 #9 3.241 0.235 0.716 -0.480 1.391 3.938 0.068 C9 #12 C1 #4 3.837 -0.065 0.102 -0.167 0.000 3.961 0.068 C9 #12 C2 #5 4.409 -0.050 0.017 -0.067 0.000 3.961 0.068 C9 #12 C3 #6 3.953 -0.068 0.064 -0.132 0.000 3.938 0.068 C10 #13 S1 #1 4.270 -0.124 0.081 -0.205 0.000 4.111 0.131 C10 #13 O1 #2 3.900 -0.063 0.040 -0.102 0.000 3.747 0.067 C10 #13 O2 #3 4.249 -0.048 0.014 -0.062 0.000 3.771 0.068 C10 #13 C1 #4 3.156 0.431 1.022 -0.592 0.000 3.961 0.068 C10 #13 C2 #5 3.485 0.019 0.331 -0.312 0.000 3.961 0.068 C10 #13 C3 #6 3.230 0.252 0.743 -0.491 0.000 3.938 0.068 C11 #14 S1 #1 4.909 -0.069 0.013 -0.082 0.000 4.111 0.131 C11 #14 O2 #3 3.813 -0.067 0.059 -0.126 0.000 3.771 0.068 C11 #14 C1 #4 3.643 -0.040 0.193 -0.234 0.000 3.961 0.068 C11 #14 C5 #8 3.416 0.049 0.391 -0.342 0.000 3.938 0.068 C11 #14 C6 #9 4.146 -0.062 0.035 -0.097 0.000 3.938 0.068 C11 #14 C10 #13 3.311 0.143 0.562 -0.419 0.000 3.938 0.068 H1 #15 S1 #1 2.921 0.611 1.168 -0.557 1.764 3.841 0.047 H1 #15 C4 #7 3.490 -0.027 0.042 -0.069 0.000 3.599 0.028 H1 #15 C6 #9 3.572 -0.028 0.031 -0.059 0.653 3.599 0.028 H1 #15 C7 #10 2.919 0.131 0.349 -0.219 0.000 3.599 0.028 H1 #15 C11 #14 2.626 0.618 1.049 -0.431 0.000 3.599 0.028 H2 #16 C1 #4 3.924 -0.023 0.010 -0.033 0.000 3.633 0.027 H2 #16 C2 #5 3.461 -0.025 0.051 -0.075 0.000 3.633 0.027 H2 #16 C6 #9 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028 H2 #16 C7 #10 2.898 0.149 0.378 -0.229 0.000 3.599 0.028 H2 #16 C9 #12 2.721 0.392 0.735 -0.343 0.000 3.599 0.028 H2 #16 C10 #13 2.825 0.228 0.498 -0.270 0.000 3.599 0.028 H2 #16 C11 #14 2.636 0.591 1.012 -0.421 0.000 3.599 0.028 H3 #17 O2 #3 2.967 -0.003 0.145 -0.148 0.000 3.325 0.035 H3 #17 C1 #4 3.189 0.010 0.138 -0.128 0.000 3.633 0.027 H3 #17 C2 #5 2.972 0.108 0.310 -0.202 0.000 3.633 0.027 H3 #17 C6 #9 2.754 0.332 0.649 -0.318 0.000 3.599 0.028 H3 #17 C7 #10 2.539 0.911 1.445 -0.534 0.000 3.599 0.028 H3 #17 C9 #12 2.649 0.554 0.962 -0.407 0.000 3.599 0.028 H3 #17 C10 #13 3.490 -0.027 0.042 -0.069 0.000 3.599 0.028 H3 #17 C11 #14 3.441 -0.026 0.049 -0.075 0.000 3.599 0.028 H4 #18 S1 #1 2.827 0.939 1.628 -0.688 0.000 3.841 0.047 H4 #18 O1 #2 2.624 0.215 0.523 -0.308 0.000 3.280 0.036 H4 #18 O2 #3 3.341 -0.035 0.033 -0.068 0.000 3.325 0.035 H4 #18 C2 #5 3.487 -0.026 0.046 -0.072 0.000 3.633 0.027 H4 #18 C4 #7 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H4 #18 C8 #11 3.125 0.019 0.160 -0.141 0.000 3.599 0.028 H4 #18 C9 #12 2.809 0.248 0.528 -0.280 0.000 3.599 0.028 H4 #18 C10 #13 2.653 0.544 0.948 -0.403 0.000 3.599 0.028 H5 #19 S1 #1 3.407 0.003 0.210 -0.207 0.000 3.841 0.047 H5 #19 O2 #3 2.523 0.470 0.892 -0.422 0.000 3.325 0.035 H5 #19 C2 #5 3.182 0.011 0.141 -0.130 0.000 3.633 0.027 H5 #19 C3 #6 3.585 -0.028 0.029 -0.058 0.000 3.599 0.028 H5 #19 C4 #7 2.872 0.174 0.416 -0.243 0.000 3.599 0.028 H5 #19 C8 #11 3.250 -0.009 0.100 -0.109 0.000 3.599 0.028 H5 #19 C9 #12 2.627 0.615 1.046 -0.430 0.000 3.599 0.028 H5 #19 C10 #13 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H5 #19 H3 #17 2.648 -0.001 0.090 -0.091 0.000 2.970 0.022 H6 #20 O2 #3 3.307 -0.035 0.038 -0.073 0.000 3.325 0.035 H6 #20 C2 #5 2.732 0.413 0.761 -0.348 0.000 3.633 0.027 H6 #20 C4 #7 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028 H6 #20 C11 #14 2.724 0.387 0.728 -0.341 0.000 3.599 0.028 H6 #20 H1 #15 2.744 -0.014 0.058 -0.072 0.000 2.970 0.022 H7 #21 C2 #5 3.456 -0.024 0.052 -0.076 0.000 3.633 0.027 H7 #21 C4 #7 2.761 0.321 0.633 -0.313 0.000 3.599 0.028 H7 #21 C11 #14 2.720 0.395 0.739 -0.344 0.000 3.599 0.028 H7 #21 H2 #16 2.721 -0.012 0.064 -0.076 0.000 2.970 0.022 H7 #21 H3 #17 2.769 -0.016 0.052 -0.068 0.000 2.970 0.022 H8 #22 O2 #3 2.691 0.170 0.449 -0.279 0.000 3.325 0.035 H8 #22 C1 #4 3.725 -0.027 0.020 -0.047 0.000 3.633 0.027 H8 #22 C2 #5 2.769 0.345 0.664 -0.319 0.000 3.633 0.027 H8 #22 C4 #7 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H8 #22 C11 #14 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H8 #22 H3 #17 2.359 0.145 0.337 -0.192 0.000 2.970 0.022 H9 #23 O1 #2 2.875 0.014 0.185 -0.171 0.000 3.280 0.036 H9 #23 O2 #3 3.426 -0.034 0.024 -0.058 0.000 3.325 0.035 H9 #23 C1 #4 2.857 0.217 0.478 -0.261 0.000 3.633 0.027 H9 #23 C6 #9 2.846 0.202 0.459 -0.257 0.000 3.599 0.028 H9 #23 H4 #18 2.536 0.029 0.150 -0.121 0.000 2.970 0.022 H9 #23 H5 #19 2.703 -0.010 0.070 -0.080 0.000 2.970 0.022 H10 #24 O1 #2 3.602 -0.028 0.011 -0.039 0.000 3.280 0.036 H10 #24 O2 #3 2.736 0.123 0.373 -0.250 0.000 3.325 0.035 H10 #24 C1 #4 2.881 0.190 0.437 -0.247 0.000 3.633 0.027 H10 #24 C2 #5 3.851 -0.025 0.013 -0.037 0.000 3.633 0.027 H10 #24 C6 #9 3.557 -0.028 0.033 -0.061 0.000 3.599 0.028 H11 #25 O1 #2 2.981 -0.015 0.119 -0.135 0.000 3.280 0.036 H11 #25 C1 #4 3.693 -0.027 0.022 -0.049 0.000 3.633 0.027 H12 #26 C4 #7 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H12 #26 C6 #9 2.749 0.341 0.663 -0.322 0.000 3.599 0.028 H12 #26 C10 #13 2.735 0.366 0.699 -0.332 0.000 3.599 0.028 H12 #26 H4 #18 2.606 0.008 0.109 -0.101 0.000 2.970 0.022 H12 #26 H5 #19 2.896 -0.021 0.030 -0.051 0.000 2.970 0.022 H13 #27 C4 #7 2.770 0.306 0.612 -0.306 0.000 3.599 0.028 H13 #27 C6 #9 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H13 #27 C10 #13 2.729 0.377 0.713 -0.337 0.000 3.599 0.028 H13 #27 H2 #16 2.528 0.032 0.155 -0.123 0.000 2.970 0.022 H13 #27 H3 #17 3.021 -0.021 0.017 -0.039 0.000 2.970 0.022 H14 #28 C4 #7 2.739 0.360 0.689 -0.330 0.000 3.599 0.028 H14 #28 C6 #9 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H14 #28 C10 #13 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H14 #28 H2 #16 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022 H14 #28 H3 #17 2.415 0.096 0.261 -0.166 0.000 2.970 0.022 H14 #28 H5 #19 2.438 0.079 0.234 -0.155 0.000 2.970 0.022 H15 #29 C1 #4 3.705 -0.027 0.021 -0.048 0.000 3.633 0.027 H15 #29 C4 #7 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028 H15 #29 C6 #9 2.850 0.198 0.453 -0.255 0.000 3.599 0.028 H15 #29 C9 #12 2.639 0.583 1.001 -0.418 0.000 3.599 0.028 H15 #29 H4 #18 2.547 0.025 0.142 -0.117 0.000 2.970 0.022 H15 #29 H12 #26 2.429 0.085 0.245 -0.159 0.000 2.970 0.022 H15 #29 H13 #27 2.933 -0.022 0.025 -0.047 0.000 2.970 0.022 H16 #30 S1 #1 3.655 -0.042 0.089 -0.131 0.000 3.841 0.047 H16 #30 O1 #2 3.270 -0.036 0.038 -0.074 0.000 3.280 0.036 H16 #30 C1 #4 2.823 0.261 0.542 -0.282 0.000 3.633 0.027 H16 #30 C2 #5 3.023 0.075 0.257 -0.181 0.000 3.633 0.027 H16 #30 C3 #6 3.069 0.040 0.198 -0.158 0.000 3.599 0.028 H16 #30 C4 #7 2.962 0.098 0.297 -0.199 0.000 3.599 0.028 H16 #30 C6 #9 2.715 0.405 0.754 -0.349 0.000 3.599 0.028 H16 #30 C9 #12 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H16 #30 C11 #14 2.938 0.115 0.325 -0.210 0.000 3.599 0.028 H16 #30 H4 #18 2.835 -0.020 0.039 -0.059 0.000 2.970 0.022 H17 #31 C3 #6 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028 H17 #31 C4 #7 2.754 0.332 0.649 -0.318 0.000 3.599 0.028 H17 #31 C6 #9 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H17 #31 C9 #12 2.821 0.233 0.506 -0.273 0.000 3.599 0.028 H17 #31 C11 #14 3.190 0.002 0.125 -0.123 0.000 3.599 0.028 H17 #31 H2 #16 2.563 0.020 0.132 -0.113 0.000 2.970 0.022 H17 #31 H13 #27 2.622 0.004 0.101 -0.097 0.000 2.970 0.022 H18 #32 C2 #5 2.781 0.324 0.634 -0.310 0.000 3.633 0.027 H18 #32 C4 #7 3.508 -0.027 0.039 -0.066 0.000 3.599 0.028 H18 #32 C7 #10 2.666 0.514 0.906 -0.392 0.000 3.599 0.028 H18 #32 H1 #15 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 H18 #32 H6 #20 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H18 #32 H7 #21 2.984 -0.022 0.020 -0.042 0.000 2.970 0.022 H19 #33 C1 #4 3.559 -0.027 0.036 -0.063 0.000 3.633 0.027 H19 #33 C2 #5 2.735 0.407 0.752 -0.345 0.000 3.633 0.027 H19 #33 C4 #7 2.905 0.142 0.368 -0.225 0.000 3.599 0.028 H19 #33 C5 #8 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028 H19 #33 C7 #10 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H19 #33 C10 #13 2.700 0.436 0.798 -0.361 0.000 3.599 0.028 H19 #33 H1 #15 2.813 -0.019 0.043 -0.062 0.000 2.970 0.022 H19 #33 H2 #16 3.020 -0.021 0.017 -0.039 0.000 2.970 0.022 H19 #33 H16 #30 2.124 0.601 0.978 -0.377 0.000 2.970 0.022 H19 #33 H17 #31 2.608 0.007 0.108 -0.101 0.000 2.970 0.022 H20 #34 C2 #5 3.458 -0.024 0.051 -0.076 0.000 3.633 0.027 H20 #34 C4 #7 2.754 0.332 0.650 -0.318 0.000 3.599 0.028 H20 #34 C5 #8 3.776 -0.026 0.015 -0.041 0.000 3.599 0.028 H20 #34 C7 #10 2.769 0.308 0.615 -0.307 0.000 3.599 0.028 H20 #34 C10 #13 3.656 -0.028 0.023 -0.051 0.000 3.599 0.028 H20 #34 H2 #16 2.384 0.121 0.300 -0.180 0.000 2.970 0.022 H20 #34 H6 #20 3.142 -0.019 0.010 -0.030 0.000 2.970 0.022 H20 #34 H7 #21 2.558 0.021 0.135 -0.114 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: AMINOCYCLOPROPANE (AT 170.5 DEG.K) 981051413 New Structure Name/Conformational Index: FIGYID RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR3R C2 #2 CR3R C3 #3 CR3R N1 #4 NR H1 #5 HC H2 #6 HC H3 #7 HC H4 #8 HC H5 #9 HC H6 #10 HNR H7 #11 HNR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 22 C2 #2 22 C3 #3 22 N1 #4 8 H1 #5 5 H2 #6 5 H3 #7 5 H4 #8 5 H5 #9 5 H6 #10 23 H7 #11 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N1 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 H6 #10 0.000 H7 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.058 C2 #2 -0.200 C3 #3 -0.200 N1 #4 -0.878 H1 #5 0.100 H2 #6 0.100 H3 #7 0.100 H4 #8 0.100 H5 #9 0.100 H6 #10 0.360 H7 #11 0.360 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -4.04372 Bond Stretching 0.02089 Angle Bending 0.15718 Out-of-Plane Bending 0.00000 Stretch-Bend -0.01296 Bond Torsion Rotatable Bonds 0.44595 Ring Bonds 4.88245 Total Torsion 5.32840 Nonbonded vdW Repulsion 2.98544 vdW Attraction -2.17659 Net vdW 0.80885 Electrostatic -10.34608 RMS gradient = 2.90E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 22 22 0 1.500 1.499 0.001 0.000 3.969 C1 #1 C3 #3 22 22 0 1.500 1.499 0.001 0.000 3.969 C1 #1 N1 #4 22 8 0 1.457 1.457 0.000 0.000 4.223 C1 #1 H1 #5 22 5 0 1.088 1.082 0.006 0.013 5.191 C2 #2 C3 #3 22 22 0 1.502 1.499 0.003 0.002 3.969 C2 #2 H2 #6 22 5 0 1.084 1.082 0.002 0.001 5.191 C2 #2 H3 #7 22 5 0 1.083 1.082 0.001 0.001 5.191 C3 #3 H4 #8 22 5 0 1.084 1.082 0.002 0.001 5.191 C3 #3 H5 #9 22 5 0 1.083 1.082 0.001 0.001 5.191 N1 #4 H6 #10 8 23 0 1.019 1.019 0.000 0.000 6.490 N1 #4 H7 #11 8 23 0 1.019 1.019 0.000 0.000 6.490 TOTAL BOND STRAIN ENERGY = 0.0209 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 22 22 22 3 60.078 60.000 0.078 0.000 0.171 C2 C1 #1 N1 22 22 8 0 118.807 120.144 -1.337 0.037 0.925 C2 C1 #1 H1 22 22 5 0 116.584 117.875 -1.291 0.021 0.583 C3 C1 #1 N1 22 22 8 0 118.810 120.144 -1.334 0.036 0.925 C3 C1 #1 H1 22 22 5 0 116.582 117.875 -1.293 0.022 0.583 N1 C1 #1 H1 8 22 5 0 115.049 115.758 -0.709 0.007 0.621 C1 C2 #2 C3 22 22 22 3 59.963 60.000 -0.037 0.000 0.171 C1 C2 #2 H2 22 22 5 0 118.505 117.875 0.630 0.005 0.583 C1 C2 #2 H3 22 22 5 0 117.956 117.875 0.081 0.000 0.583 C3 C2 #2 H2 22 22 5 0 117.722 117.875 -0.153 0.000 0.583 C3 C2 #2 H3 22 22 5 0 117.991 117.875 0.116 0.000 0.583 H2 C2 #2 H3 5 22 5 0 114.252 114.938 -0.686 0.003 0.242 C1 C3 #3 C2 22 22 22 3 59.959 60.000 -0.041 0.000 0.171 C1 C3 #3 H4 22 22 5 0 118.501 117.875 0.626 0.005 0.583 C1 C3 #3 H5 22 22 5 0 117.956 117.875 0.081 0.000 0.583 C2 C3 #3 H4 22 22 5 0 117.718 117.875 -0.157 0.000 0.583 C2 C3 #3 H5 22 22 5 0 117.998 117.875 0.123 0.000 0.583 H4 C3 #3 H5 5 22 5 0 114.254 114.938 -0.684 0.002 0.242 C1 N1 #4 H6 22 8 23 0 110.795 110.033 0.762 0.009 0.697 C1 N1 #4 H7 22 8 23 0 110.797 110.033 0.764 0.009 0.697 H6 N1 #4 H7 23 8 23 0 106.161 105.998 0.163 0.000 0.595 TOTAL ANGLE STRAIN ENERGY = 0.1572 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 22 22 8 0 118.807 -1.337 0.001 -0.001 0.300 N1 C1 #1 C2 8 22 22 0 118.807 -1.337 0.000 0.000 0.300 C2 C1 #1 H1 22 22 5 0 116.584 -1.291 0.001 0.000 0.108 H1 C1 #1 C2 5 22 22 0 116.584 -1.291 0.006 -0.004 0.181 C3 C1 #1 N1 22 22 8 0 118.810 -1.334 0.001 -0.001 0.300 N1 C1 #1 C3 8 22 22 0 118.810 -1.334 0.000 0.000 0.300 C3 C1 #1 H1 22 22 5 0 116.582 -1.293 0.001 0.000 0.108 H1 C1 #1 C3 5 22 22 0 116.582 -1.293 0.006 -0.004 0.181 N1 C1 #1 H1 8 22 5 0 115.049 -0.709 0.000 0.000 0.300 H1 C1 #1 N1 5 22 8 0 115.049 -0.709 0.006 -0.001 0.100 C1 C2 #2 H2 22 22 5 0 118.505 0.630 0.001 0.000 0.108 H2 C2 #2 C1 5 22 22 0 118.505 0.630 0.002 0.001 0.181 C1 C2 #2 H3 22 22 5 0 117.956 0.081 0.001 0.000 0.108 H3 C2 #2 C1 5 22 22 0 117.956 0.081 0.001 0.000 0.181 C3 C2 #2 H2 22 22 5 0 117.722 -0.153 0.003 0.000 0.108 H2 C2 #2 C3 5 22 22 0 117.722 -0.153 0.002 0.000 0.181 C3 C2 #2 H3 22 22 5 0 117.991 0.116 0.003 0.000 0.108 H3 C2 #2 C3 5 22 22 0 117.991 0.116 0.001 0.000 0.181 H2 C2 #2 H3 5 22 5 0 114.252 -0.686 0.002 -0.001 0.254 H3 C2 #2 H2 5 22 5 0 114.252 -0.686 0.001 -0.001 0.254 C1 C3 #3 H4 22 22 5 0 118.501 0.626 0.001 0.000 0.108 H4 C3 #3 C1 5 22 22 0 118.501 0.626 0.002 0.001 0.181 C1 C3 #3 H5 22 22 5 0 117.956 0.081 0.001 0.000 0.108 H5 C3 #3 C1 5 22 22 0 117.956 0.081 0.001 0.000 0.181 C2 C3 #3 H4 22 22 5 0 117.718 -0.157 0.003 0.000 0.108 H4 C3 #3 C2 5 22 22 0 117.718 -0.157 0.002 0.000 0.181 C2 C3 #3 H5 22 22 5 0 117.998 0.123 0.003 0.000 0.108 H5 C3 #3 C2 5 22 22 0 117.998 0.123 0.001 0.000 0.181 H4 C3 #3 H5 5 22 5 0 114.254 -0.684 0.002 -0.001 0.254 H5 C3 #3 H4 5 22 5 0 114.254 -0.684 0.001 -0.001 0.254 C1 N1 #4 H6 22 8 23 0 110.795 0.762 0.000 0.000 0.300 H6 N1 #4 C1 23 8 22 0 110.795 0.762 0.000 0.000 0.100 C1 N1 #4 H7 22 8 23 0 110.797 0.764 0.000 0.000 0.300 H7 N1 #4 C1 23 8 22 0 110.797 0.764 0.000 0.000 0.100 H6 N1 #4 H7 23 8 23 0 106.161 0.163 0.000 0.000 0.190 H7 N1 #4 H6 23 8 23 0 106.161 0.163 0.000 0.000 0.190 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0130 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 H6 H7 #11 22 8 23 23 -55.970 0.000 0.000 C1 N1 H7 H6 #10 22 8 23 23 55.971 0.000 0.000 H6 N1 H7 C1 #1 23 8 23 22 -53.768 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 H4 22 22 22 5 0 108.591 0.216 0.000 0.000 0.236 C1 C2 #2 C3 #3 H5 22 22 22 5 0 -107.809 0.213 0.000 0.000 0.236 C1 C3 #3 C2 #2 H2 22 22 22 5 0 -108.597 0.216 0.000 0.000 0.236 C1 C3 #3 C2 #2 H3 22 22 22 5 0 107.814 0.213 0.000 0.000 0.236 C2 C1 #1 C3 #3 H4 22 22 22 5 0 -107.301 0.211 0.000 0.000 0.236 C2 C1 #1 C3 #3 H5 22 22 22 5 0 107.879 0.213 0.000 0.000 0.236 C2 C1 #1 N1 #4 H6 22 22 8 23 0 156.058 0.102 0.000 0.000 0.297 C2 C1 #1 N1 #4 H7 22 22 8 23 0 -86.379 0.121 0.000 0.000 0.297 C2 C3 #3 C1 #1 N1 22 22 22 8 0 108.541 0.215 0.000 0.000 0.236 C2 C3 #3 C1 #1 H1 22 22 22 5 0 -106.821 0.209 0.000 0.000 0.236 C3 C1 #1 C2 #2 H2 22 22 22 5 0 107.305 0.211 0.000 0.000 0.236 C3 C1 #1 C2 #2 H3 22 22 22 5 0 -107.872 0.213 0.000 0.000 0.236 C3 C1 #1 N1 #4 H6 22 22 8 23 0 86.376 0.120 0.000 0.000 0.297 C3 C1 #1 N1 #4 H7 22 22 8 23 0 -156.061 0.102 0.000 0.000 0.297 C3 C2 #2 C1 #1 N1 22 22 22 8 0 -108.545 0.215 0.000 0.000 0.236 C3 C2 #2 C1 #1 H1 22 22 22 5 0 106.818 0.209 0.000 0.000 0.236 N1 C1 #1 C2 #2 H2 8 22 22 5 0 -1.241 0.236 0.000 0.000 0.236 N1 C1 #1 C2 #2 H3 8 22 22 5 0 143.583 0.157 0.000 0.000 0.236 N1 C1 #1 C3 #3 H4 8 22 22 5 0 1.240 0.236 0.000 0.000 0.236 N1 C1 #1 C3 #3 H5 8 22 22 5 0 -143.581 0.157 0.000 0.000 0.236 H1 C1 #1 C2 #2 H2 5 22 22 5 0 -145.877 0.143 0.000 0.000 0.236 H1 C1 #1 C2 #2 H3 5 22 22 5 0 -1.054 0.236 0.000 0.000 0.236 H1 C1 #1 C3 #3 H4 5 22 22 5 0 145.877 0.143 0.000 0.000 0.236 H1 C1 #1 C3 #3 H5 5 22 22 5 0 1.057 0.236 0.000 0.000 0.236 H1 C1 #1 N1 #4 H6 5 22 8 23 0 -58.783 0.000 0.000 0.000 0.297 H1 C1 #1 N1 #4 H7 5 22 8 23 0 58.780 0.000 0.000 0.000 0.297 H2 C2 #2 C3 #3 H4 5 22 22 5 0 -0.006 0.236 0.000 0.000 0.236 H2 C2 #2 C3 #3 H5 5 22 22 5 0 143.594 0.157 0.000 0.000 0.236 H3 C2 #2 C3 #3 H4 5 22 22 5 0 -143.595 0.157 0.000 0.000 0.236 H3 C2 #2 C3 #3 H5 5 22 22 5 0 0.004 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 5.3284 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -9.091 0.809 2.985 -2.177 -10.346 0.446 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H2 #6 N1 #4 2.739 0.455 0.822 -0.367 -7.840 3.667 0.028 H2 #6 H1 #5 3.108 -0.020 0.012 -0.032 0.789 2.970 0.022 H3 #7 N1 #4 3.444 -0.022 0.061 -0.084 -6.259 3.667 0.028 H3 #7 H1 #5 2.495 0.047 0.181 -0.134 0.979 2.970 0.022 H4 #8 N1 #4 2.739 0.455 0.822 -0.367 -7.840 3.667 0.028 H4 #8 H1 #5 3.108 -0.020 0.012 -0.032 0.789 2.970 0.022 H4 #8 H2 #6 2.510 0.040 0.168 -0.129 0.973 2.970 0.022 H4 #8 H3 #7 3.104 -0.020 0.012 -0.032 0.790 2.970 0.022 H5 #9 N1 #4 3.444 -0.022 0.061 -0.084 -6.259 3.667 0.028 H5 #9 H1 #5 2.495 0.047 0.181 -0.134 0.979 2.970 0.022 H5 #9 H2 #6 3.104 -0.020 0.012 -0.032 0.790 2.970 0.022 H5 #9 H3 #7 2.519 0.036 0.162 -0.126 0.969 2.970 0.022 H6 #10 C2 #2 3.375 -0.032 0.024 -0.056 -5.236 3.299 0.033 H6 #10 C3 #3 2.990 -0.013 0.112 -0.124 -5.898 3.299 0.033 H6 #10 H1 #5 2.471 0.003 0.096 -0.094 3.557 2.792 0.021 H7 #11 C2 #2 2.990 -0.013 0.112 -0.124 -5.898 3.299 0.033 H7 #11 C3 #3 3.375 -0.032 0.024 -0.056 -5.236 3.299 0.033 H7 #11 H1 #5 2.471 0.003 0.096 -0.094 3.557 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (Z)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE MONOHYDRATE 981051413 New Structure Name/Conformational Index: FIHXID RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 7 PI PAIR ON SP2-N 8 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR O1 #2 OR O2 #3 O=CN O3 #4 OR O4 #5 O=CN O5 #6 OR N1 #7 NC=O N2 #8 NC=O C1 #9 CR C2 #10 CONN C3 #11 CR C4 #12 CR C5 #13 C=ON C6 #14 CR C7 #15 C=C C8 #16 CR C9 #17 C=C C10 #18 C=C C11 #19 C=C H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HNCO H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HOR H13 #32 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 O1 #2 6 O2 #3 7 O3 #4 6 O4 #5 7 O5 #6 6 N1 #7 10 N2 #8 10 C1 #9 1 C2 #10 3 C3 #11 1 C4 #12 1 C5 #13 3 C6 #14 1 C7 #15 2 C8 #16 1 C9 #17 2 C10 #18 2 C11 #19 2 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 28 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 21 H13 #32 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.110 O1 #2 -0.560 O2 #3 -0.570 O3 #4 -0.680 O4 #5 -0.570 O5 #6 -0.680 N1 #7 -0.469 N2 #8 -0.490 C1 #9 0.580 C2 #10 0.690 C3 #11 0.000 C4 #12 0.280 C5 #13 0.616 C6 #14 0.280 C7 #15 0.014 C8 #16 0.280 C9 #17 -0.041 C10 #18 -0.150 C11 #19 -0.040 H1 #20 0.150 H2 #21 0.150 H3 #22 0.150 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.370 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.400 H13 #32 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -36.90497 Bond Stretching 2.05803 Angle Bending 9.56273 Out-of-Plane Bending 0.01478 Stretch-Bend 0.33643 Bond Torsion Rotatable Bonds 4.77556 Ring Bonds 9.83925 Total Torsion 14.61481 Nonbonded vdW Repulsion 60.86174 vdW Attraction -37.00285 Net vdW 23.85889 Electrostatic -87.35064 RMS gradient = 2.61E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C11 #19 13 2 0 1.854 1.854 0.000 0.000 3.413 O1 #2 C1 #9 6 1 0 1.439 1.418 0.021 0.154 5.047 O1 #2 C6 #14 6 1 0 1.450 1.418 0.032 0.345 5.047 O2 #3 C2 #10 7 3 0 1.229 1.222 0.007 0.045 12.950 O3 #4 C4 #12 6 1 0 1.431 1.418 0.013 0.062 5.047 O3 #4 H12 #31 6 21 0 0.974 0.972 0.002 0.003 7.794 O4 #5 C5 #13 7 3 0 1.228 1.222 0.006 0.030 12.950 O5 #6 C8 #16 6 1 0 1.426 1.418 0.008 0.020 5.047 O5 #6 H13 #32 6 21 0 0.975 0.972 0.003 0.004 7.794 N1 #7 C1 #9 10 1 0 1.460 1.436 0.024 0.187 4.664 N1 #7 C2 #10 10 3 0 1.388 1.369 0.019 0.139 5.829 N1 #7 C9 #17 10 2 0 1.383 1.362 0.021 0.190 6.329 N2 #8 C2 #10 10 3 0 1.368 1.369 -0.001 0.001 5.829 N2 #8 C5 #13 10 3 0 1.365 1.369 -0.004 0.007 5.829 N2 #8 H7 #26 10 28 0 1.008 1.015 -0.007 0.026 6.663 C1 #9 C3 #11 1 1 0 1.523 1.508 0.015 0.063 4.258 C1 #9 H4 #23 1 5 0 1.098 1.093 0.005 0.009 4.766 C3 #11 C4 #12 1 1 0 1.509 1.508 0.001 0.000 4.258 C3 #11 H5 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #11 H6 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #12 C6 #14 1 1 0 1.532 1.508 0.024 0.166 4.258 C4 #12 H8 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #13 C7 #15 3 2 1 1.492 1.468 0.024 0.182 4.565 C6 #14 C8 #16 1 1 0 1.530 1.508 0.022 0.141 4.258 C6 #14 H9 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #15 C9 #17 2 2 0 1.341 1.333 0.008 0.044 9.505 C7 #15 C10 #18 2 2 1 1.452 1.430 0.022 0.176 5.310 C8 #16 H10 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #16 H11 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #17 H1 #20 2 5 0 1.085 1.083 0.002 0.002 5.170 C10 #18 C11 #19 2 2 0 1.340 1.333 0.007 0.029 9.505 C10 #18 H2 #21 2 5 0 1.091 1.083 0.008 0.021 5.170 C11 #19 H3 #22 2 5 0 1.086 1.083 0.003 0.002 5.170 TOTAL BOND STRAIN ENERGY = 2.0580 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #2 C6 1 6 1 0 107.721 106.926 0.795 0.017 1.197 C4 O3 #4 H12 1 6 21 0 107.603 106.503 1.100 0.021 0.793 C8 O5 #6 H13 1 6 21 0 106.343 106.503 -0.160 0.000 0.793 C1 N1 #7 C2 1 10 3 0 116.742 119.600 -2.858 0.150 0.821 C1 N1 #7 C9 1 10 2 0 121.756 118.916 2.840 0.174 1.004 C2 N1 #7 C9 3 10 2 0 121.494 120.703 0.791 0.014 1.000 C2 N2 #8 C5 3 10 3 0 126.259 120.274 5.985 0.534 0.709 C2 N2 #8 H7 3 10 28 0 116.671 120.277 -3.606 0.168 0.575 C5 N2 #8 H7 3 10 28 0 116.996 120.277 -3.281 0.139 0.575 O1 C1 #9 N1 6 1 10 0 111.539 108.568 2.971 0.271 1.432 O1 C1 #9 C3 6 1 1 0 105.521 108.133 -2.612 0.151 0.992 O1 C1 #9 H4 6 1 5 0 107.458 108.577 -1.119 0.022 0.781 N1 C1 #9 C3 10 1 1 0 113.109 109.960 3.149 0.223 1.050 N1 C1 #9 H4 10 1 5 0 108.437 107.646 0.791 0.010 0.740 C3 C1 #9 H4 1 1 5 0 110.632 110.549 0.083 0.000 0.636 O2 C2 #10 N1 7 3 10 0 124.164 127.152 -2.988 0.181 0.907 O2 C2 #10 N2 7 3 10 0 120.134 127.152 -7.018 1.027 0.907 N1 C2 #10 N2 10 3 10 0 115.701 114.923 0.778 0.021 1.612 C1 C3 #11 C4 1 1 1 0 101.520 109.608 -8.088 1.289 0.851 C1 C3 #11 H5 1 1 5 0 110.483 110.549 -0.066 0.000 0.636 C1 C3 #11 H6 1 1 5 0 112.274 110.549 1.725 0.041 0.636 C4 C3 #11 H5 1 1 5 0 110.217 110.549 -0.332 0.002 0.636 C4 C3 #11 H6 1 1 5 0 113.817 110.549 3.268 0.145 0.636 H5 C3 #11 H6 5 1 5 0 108.418 108.836 -0.418 0.002 0.516 O3 C4 #12 C3 6 1 1 0 108.822 108.133 0.689 0.010 0.992 O3 C4 #12 C6 6 1 1 0 109.401 108.133 1.268 0.035 0.992 O3 C4 #12 H8 6 1 5 0 107.478 108.577 -1.099 0.021 0.781 C3 C4 #12 C6 1 1 1 0 103.572 109.608 -6.036 0.708 0.851 C3 C4 #12 H8 1 1 5 0 113.820 110.549 3.271 0.146 0.636 C6 C4 #12 H8 1 1 5 0 113.623 110.549 3.074 0.129 0.636 O4 C5 #13 N2 7 3 10 0 121.597 127.152 -5.555 0.637 0.907 O4 C5 #13 C7 7 3 2 1 122.154 122.623 -0.469 0.005 0.936 N2 C5 #13 C7 10 3 2 1 116.248 111.721 4.527 0.453 1.042 O1 C6 #14 C4 6 1 1 0 107.212 108.133 -0.921 0.019 0.992 O1 C6 #14 C8 6 1 1 0 108.214 108.133 0.081 0.000 0.992 O1 C6 #14 H9 6 1 5 0 107.348 108.577 -1.229 0.026 0.781 C4 C6 #14 C8 1 1 1 0 113.178 109.608 3.570 0.232 0.851 C4 C6 #14 H9 1 1 5 0 111.462 110.549 0.913 0.012 0.636 C8 C6 #14 H9 1 1 5 0 109.195 110.549 -1.354 0.026 0.636 C5 C7 #15 C9 3 2 2 1 116.873 111.297 5.576 0.357 0.545 C5 C7 #15 C10 3 2 2 2 118.913 118.456 0.457 0.004 0.893 C9 C7 #15 C10 2 2 2 1 124.070 121.550 2.520 0.102 0.747 O5 C8 #16 C6 6 1 1 0 111.499 108.133 3.366 0.241 0.992 O5 C8 #16 H10 6 1 5 0 107.592 108.577 -0.985 0.017 0.781 O5 C8 #16 H11 6 1 5 0 107.888 108.577 -0.689 0.008 0.781 C6 C8 #16 H10 1 1 5 0 110.739 110.549 0.190 0.001 0.636 C6 C8 #16 H11 1 1 5 0 110.508 110.549 -0.041 0.000 0.636 H10 C8 #16 H11 5 1 5 0 108.489 108.836 -0.347 0.001 0.516 N1 C9 #17 C7 10 2 2 0 123.290 120.828 2.462 0.131 1.003 N1 C9 #17 H1 10 2 5 0 116.417 114.859 1.558 0.035 0.667 C7 C9 #17 H1 2 2 5 0 120.290 121.004 -0.714 0.006 0.535 C7 C10 #18 C11 2 2 2 1 128.288 121.550 6.738 0.708 0.747 C7 C10 #18 H2 2 2 5 1 114.066 118.442 -4.376 0.200 0.463 C11 C10 #18 H2 2 2 5 0 117.572 121.004 -3.432 0.141 0.535 BR1 C11 #19 C10 13 2 2 0 127.972 122.717 5.255 0.506 0.867 BR1 C11 #19 H3 13 2 5 0 111.832 113.513 -1.681 0.035 0.566 C10 C11 #19 H3 2 2 5 0 120.165 121.004 -0.839 0.008 0.535 TOTAL ANGLE STRAIN ENERGY = 9.5627 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #2 C6 1 6 1 0 107.721 0.795 0.021 0.013 0.309 C6 O1 #2 C1 1 6 1 0 107.721 0.795 0.032 0.020 0.309 C4 O3 #4 H12 1 6 21 0 107.603 1.100 0.013 0.009 0.256 H12 O3 #4 C4 21 6 1 0 107.603 1.100 0.002 0.001 0.143 C8 O5 #6 H13 1 6 21 0 106.343 -0.160 0.008 -0.001 0.256 H13 O5 #6 C8 21 6 1 0 106.343 -0.160 0.003 0.000 0.143 C1 N1 #7 C2 1 10 3 0 116.742 -2.858 0.024 0.004 -0.021 C2 N1 #7 C1 3 10 1 0 116.742 -2.858 0.019 -0.045 0.340 C1 N1 #7 C9 1 10 2 0 121.756 2.840 0.024 0.052 0.300 C9 N1 #7 C1 2 10 1 0 121.756 2.840 0.021 0.045 0.300 C2 N1 #7 C9 3 10 2 0 121.494 0.791 0.019 0.011 0.300 C9 N1 #7 C2 2 10 3 0 121.494 0.791 0.021 0.012 0.300 C2 N2 #8 C5 3 10 3 0 126.259 5.985 -0.001 0.004 -0.219 C5 N2 #8 C2 3 10 3 0 126.259 5.985 -0.004 0.013 -0.219 C2 N2 #8 H7 3 10 28 0 116.671 -3.606 -0.001 0.002 0.137 H7 N2 #8 C2 28 10 3 0 116.671 -3.606 -0.007 0.004 0.066 C5 N2 #8 H7 3 10 28 0 116.996 -3.281 -0.004 0.005 0.137 H7 N2 #8 C5 28 10 3 0 116.996 -3.281 -0.007 0.004 0.066 O1 C1 #9 N1 6 1 10 0 111.539 2.971 0.021 0.047 0.300 N1 C1 #9 O1 10 1 6 0 111.539 2.971 0.024 0.054 0.300 O1 C1 #9 C3 6 1 1 0 105.521 -2.612 0.021 -0.058 0.417 C3 C1 #9 O1 1 1 6 0 105.521 -2.612 0.015 -0.016 0.173 O1 C1 #9 H4 6 1 5 0 107.458 -1.119 0.021 -0.026 0.436 H4 C1 #9 O1 5 1 6 0 107.458 -1.119 0.005 0.000 0.013 N1 C1 #9 C3 10 1 1 0 113.109 3.149 0.024 0.065 0.338 C3 C1 #9 N1 1 1 10 0 113.109 3.149 0.015 0.021 0.187 N1 C1 #9 H4 10 1 5 0 108.437 0.791 0.024 0.013 0.261 H4 C1 #9 N1 5 1 10 0 108.437 0.791 0.005 0.000 0.043 C3 C1 #9 H4 1 1 5 0 110.632 0.083 0.015 0.001 0.227 H4 C1 #9 C3 5 1 1 0 110.632 0.083 0.005 0.000 0.070 O2 C2 #10 N1 7 3 10 0 124.164 -2.988 0.007 -0.040 0.771 N1 C2 #10 O2 10 3 7 0 124.164 -2.988 0.019 -0.049 0.353 O2 C2 #10 N2 7 3 10 0 120.134 -7.018 0.007 -0.095 0.771 N2 C2 #10 O2 10 3 7 0 120.134 -7.018 -0.001 0.008 0.353 N1 C2 #10 N2 10 3 10 0 115.701 0.778 0.019 0.038 1.050 N2 C2 #10 N1 10 3 10 0 115.701 0.778 -0.001 -0.003 1.050 C1 C3 #11 C4 1 1 1 0 101.520 -8.088 0.015 -0.061 0.206 C4 C3 #11 C1 1 1 1 0 101.520 -8.088 0.001 -0.004 0.206 C1 C3 #11 H5 1 1 5 0 110.483 -0.066 0.015 -0.001 0.227 H5 C3 #11 C1 5 1 1 0 110.483 -0.066 0.003 0.000 0.070 C1 C3 #11 H6 1 1 5 0 112.274 1.725 0.015 0.014 0.227 H6 C3 #11 C1 5 1 1 0 112.274 1.725 0.001 0.000 0.070 C4 C3 #11 H5 1 1 5 0 110.217 -0.332 0.001 0.000 0.227 H5 C3 #11 C4 5 1 1 0 110.217 -0.332 0.003 0.000 0.070 C4 C3 #11 H6 1 1 5 0 113.817 3.268 0.001 0.002 0.227 H6 C3 #11 C4 5 1 1 0 113.817 3.268 0.001 0.001 0.070 H5 C3 #11 H6 5 1 5 0 108.418 -0.418 0.003 0.000 0.115 H6 C3 #11 H5 5 1 5 0 108.418 -0.418 0.001 0.000 0.115 O3 C4 #12 C3 6 1 1 0 108.822 0.689 0.013 0.010 0.417 C3 C4 #12 O3 1 1 6 0 108.822 0.689 0.001 0.000 0.173 O3 C4 #12 C6 6 1 1 0 109.401 1.268 0.013 0.018 0.417 C6 C4 #12 O3 1 1 6 0 109.401 1.268 0.024 0.013 0.173 O3 C4 #12 H8 6 1 5 0 107.478 -1.099 0.013 -0.016 0.436 H8 C4 #12 O3 5 1 6 0 107.478 -1.099 0.001 0.000 0.013 C3 C4 #12 C6 1 1 1 0 103.572 -6.036 0.001 -0.003 0.206 C6 C4 #12 C3 1 1 1 0 103.572 -6.036 0.024 -0.075 0.206 C3 C4 #12 H8 1 1 5 0 113.820 3.271 0.001 0.002 0.227 H8 C4 #12 C3 5 1 1 0 113.820 3.271 0.001 0.001 0.070 C6 C4 #12 H8 1 1 5 0 113.623 3.074 0.024 0.042 0.227 H8 C4 #12 C6 5 1 1 0 113.623 3.074 0.001 0.000 0.070 O4 C5 #13 N2 7 3 10 0 121.597 -5.555 0.006 -0.062 0.771 N2 C5 #13 O4 10 3 7 0 121.597 -5.555 -0.004 0.020 0.353 O4 C5 #13 C7 7 3 2 1 122.154 -0.469 0.006 -0.005 0.794 C7 C5 #13 O4 2 3 7 1 122.154 -0.469 0.024 -0.006 0.214 N2 C5 #13 C7 10 3 2 1 116.248 4.527 -0.004 -0.027 0.600 C7 C5 #13 N2 2 3 10 1 116.248 4.527 0.024 0.082 0.298 O1 C6 #14 C4 6 1 1 0 107.212 -0.921 0.032 -0.031 0.417 C4 C6 #14 O1 1 1 6 0 107.212 -0.921 0.024 -0.010 0.173 O1 C6 #14 C8 6 1 1 0 108.214 0.081 0.032 0.003 0.417 C8 C6 #14 O1 1 1 6 0 108.214 0.081 0.022 0.001 0.173 O1 C6 #14 H9 6 1 5 0 107.348 -1.229 0.032 -0.043 0.436 H9 C6 #14 O1 5 1 6 0 107.348 -1.229 0.003 0.000 0.013 C4 C6 #14 C8 1 1 1 0 113.178 3.570 0.024 0.044 0.206 C8 C6 #14 C4 1 1 1 0 113.178 3.570 0.022 0.041 0.206 C4 C6 #14 H9 1 1 5 0 111.462 0.913 0.024 0.012 0.227 H9 C6 #14 C4 5 1 1 0 111.462 0.913 0.003 0.000 0.070 C8 C6 #14 H9 1 1 5 0 109.195 -1.354 0.022 -0.017 0.227 H9 C6 #14 C8 5 1 1 0 109.195 -1.354 0.003 -0.001 0.070 C5 C7 #15 C9 3 2 2 2 116.873 5.576 0.024 0.038 0.112 C9 C7 #15 C5 2 2 3 2 116.873 5.576 0.008 0.018 0.155 C5 C7 #15 C10 3 2 2 3 118.913 0.457 0.024 0.008 0.300 C10 C7 #15 C5 2 2 3 3 118.913 0.457 0.022 0.008 0.300 C9 C7 #15 C10 2 2 2 1 124.070 2.520 0.008 0.011 0.219 C10 C7 #15 C9 2 2 2 1 124.070 2.520 0.022 0.035 0.250 O5 C8 #16 C6 6 1 1 0 111.499 3.366 0.008 0.027 0.417 C6 C8 #16 O5 1 1 6 0 111.499 3.366 0.022 0.032 0.173 O5 C8 #16 H10 6 1 5 0 107.592 -0.985 0.008 -0.008 0.436 H10 C8 #16 O5 5 1 6 0 107.592 -0.985 0.002 0.000 0.013 O5 C8 #16 H11 6 1 5 0 107.888 -0.689 0.008 -0.006 0.436 H11 C8 #16 O5 5 1 6 0 107.888 -0.689 0.001 0.000 0.013 C6 C8 #16 H10 1 1 5 0 110.739 0.190 0.022 0.002 0.227 H10 C8 #16 C6 5 1 1 0 110.739 0.190 0.002 0.000 0.070 C6 C8 #16 H11 1 1 5 0 110.508 -0.041 0.022 -0.001 0.227 H11 C8 #16 C6 5 1 1 0 110.508 -0.041 0.001 0.000 0.070 H10 C8 #16 H11 5 1 5 0 108.489 -0.347 0.002 0.000 0.115 H11 C8 #16 H10 5 1 5 0 108.489 -0.347 0.001 0.000 0.115 N1 C9 #17 C7 10 2 2 0 123.290 2.462 0.021 0.039 0.300 C7 C9 #17 N1 2 2 10 0 123.290 2.462 0.008 0.015 0.300 N1 C9 #17 H1 10 2 5 0 116.417 1.558 0.021 0.024 0.300 H1 C9 #17 N1 5 2 10 0 116.417 1.558 0.002 0.001 0.100 C7 C9 #17 H1 2 2 5 0 120.290 -0.714 0.008 -0.003 0.207 H1 C9 #17 C7 5 2 2 0 120.290 -0.714 0.002 -0.001 0.157 C7 C10 #18 C11 2 2 2 1 128.288 6.738 0.022 0.093 0.250 C11 C10 #18 C7 2 2 2 1 128.288 6.738 0.007 0.024 0.219 C7 C10 #18 H2 2 2 5 1 114.066 -4.376 0.022 -0.064 0.267 H2 C10 #18 C7 5 2 2 1 114.066 -4.376 0.008 -0.013 0.159 C11 C10 #18 H2 2 2 5 0 117.572 -3.432 0.007 -0.012 0.207 H2 C10 #18 C11 5 2 2 0 117.572 -3.432 0.008 -0.010 0.157 BR1 C11 #19 C10 13 2 2 0 127.972 5.255 0.000 0.003 0.500 C10 C11 #19 BR1 2 2 13 0 127.972 5.255 0.007 0.026 0.300 BR1 C11 #19 H3 13 2 5 0 111.832 -1.681 0.000 -0.001 0.350 H3 C11 #19 BR1 5 2 13 0 111.832 -1.681 0.003 -0.001 0.050 C10 C11 #19 H3 2 2 5 0 120.165 -0.839 0.007 -0.003 0.207 H3 C11 #19 C10 5 2 2 0 120.165 -0.839 0.003 -0.001 0.157 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3364 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C9 #17 1 10 3 2 0.870 0.000 -0.020 C1 N1 C9 C2 #10 1 10 2 3 -0.914 0.000 -0.020 C2 N1 C9 C1 #9 3 10 2 1 0.911 0.000 -0.020 C2 N2 C5 H7 #26 3 10 3 28 2.880 -0.005 -0.030 C2 N2 H7 C5 #13 3 10 28 3 -2.599 -0.004 -0.030 C5 N2 H7 C2 #10 3 10 28 3 2.606 -0.004 -0.030 O2 C2 N1 N2 #8 7 3 10 10 0.000 0.000 0.113 O2 C2 N2 N1 #7 7 3 10 10 0.000 0.000 0.113 N1 C2 N2 O2 #3 10 3 10 7 0.000 0.000 0.113 O4 C5 N2 C7 #15 7 3 10 2 0.289 0.000 0.116 O4 C5 C7 N2 #8 7 3 2 10 -0.291 0.000 0.116 N2 C5 C7 O4 #5 10 3 2 7 0.275 0.000 0.116 C5 C7 C9 C10 #18 3 2 2 2 3.666 0.006 0.020 C5 C7 C10 C9 #17 3 2 2 2 -3.736 0.006 0.020 C9 C7 C10 C5 #13 2 2 2 3 3.948 0.007 0.020 N1 C9 C7 H1 #20 10 2 2 5 -0.587 0.000 0.020 N1 C9 H1 C7 #15 10 2 5 2 0.548 0.000 0.020 C7 C9 H1 N1 #7 2 2 5 10 -0.569 0.000 0.020 C7 C10 C11 H2 #21 2 2 2 5 -2.954 0.002 0.013 C7 C10 H2 C11 #19 2 2 5 2 2.539 0.002 0.013 C11 C10 H2 C7 #15 2 2 5 2 -2.615 0.002 0.013 BR1 C11 C10 H3 #22 13 2 2 5 1.901 0.002 0.020 BR1 C11 H3 C10 #18 13 2 5 2 -1.614 0.001 0.020 C10 C11 H3 BR1 #1 2 2 5 13 1.733 0.001 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0148 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C11 #19 C10 #18 C7 13 2 2 2 0 0.585 0.001 0.000 12.000 0.000 BR1 C11 #19 C10 #18 H2 13 2 2 5 0 -176.082 0.056 0.000 12.000 0.000 O1 C1 #9 N1 #7 C2 6 1 10 3 0 -167.744 0.099 0.000 0.000 1.000 O1 C1 #9 N1 #7 C9 6 1 10 2 0 13.279 0.265 0.000 0.000 0.300 O1 C1 #9 C3 #11 C4 6 1 1 1 5 38.135 0.016 0.000 0.000 0.054 O1 C1 #9 C3 #11 H5 6 1 1 5 0 -78.777 0.703 -0.654 1.072 0.279 O1 C1 #9 C3 #11 H6 6 1 1 5 0 160.061 0.174 -0.654 1.072 0.279 O1 C6 #14 C4 #12 O3 6 1 1 6 0 -98.047 2.222 0.408 1.397 0.961 O1 C6 #14 C4 #12 C3 6 1 1 1 5 17.858 0.043 0.000 0.000 0.054 O1 C6 #14 C4 #12 H8 6 1 1 5 0 141.848 0.536 -0.654 1.072 0.279 O1 C6 #14 C8 #16 O5 6 1 1 6 0 -63.064 1.413 0.408 1.397 0.961 O1 C6 #14 C8 #16 H10 6 1 1 5 0 56.705 0.245 -0.654 1.072 0.279 O1 C6 #14 C8 #16 H11 6 1 1 5 0 176.949 0.004 -0.654 1.072 0.279 O2 C2 #10 N1 #7 C1 7 3 10 1 0 0.678 -0.465 -0.319 6.294 -0.147 O2 C2 #10 N1 #7 C9 7 3 10 2 0 179.658 0.000 0.000 6.000 0.000 O2 C2 #10 N2 #8 C5 7 3 10 3 0 178.742 0.000 0.776 -0.585 -0.145 O2 C2 #10 N2 #8 H7 7 3 10 28 0 1.966 0.988 1.435 4.975 -0.454 O3 C4 #12 C3 #11 C1 6 1 1 1 0 83.157 1.502 -0.688 1.757 0.477 O3 C4 #12 C3 #11 H5 6 1 1 5 0 -159.738 0.180 -0.654 1.072 0.279 O3 C4 #12 C3 #11 H6 6 1 1 5 0 -37.694 -0.100 -0.654 1.072 0.279 O3 C4 #12 C6 #14 C8 6 1 1 1 0 142.705 0.902 -0.688 1.757 0.477 O3 C4 #12 C6 #14 H9 6 1 1 5 0 19.159 -0.306 -0.654 1.072 0.279 O4 C5 #13 N2 #8 C2 7 3 10 3 0 -176.106 -0.003 0.776 -0.585 -0.145 O4 C5 #13 N2 #8 H7 7 3 10 28 0 0.661 0.982 1.435 4.975 -0.454 O4 C5 #13 C7 #15 C9 7 3 2 2 1 175.379 0.013 0.362 1.978 0.000 O4 C5 #13 C7 #15 C10 7 3 2 2 1 -0.433 0.362 0.362 1.978 0.000 O5 C8 #16 C6 #14 C4 6 1 1 1 0 55.605 0.664 -0.688 1.757 0.477 O5 C8 #16 C6 #14 H9 6 1 1 5 0 -179.611 0.000 -0.654 1.072 0.279 N1 C1 #9 O1 #2 C6 10 1 6 1 0 -150.974 0.095 0.000 0.000 0.200 N1 C1 #9 C3 #11 C4 10 1 1 1 0 160.328 0.073 0.000 0.000 0.300 N1 C1 #9 C3 #11 H5 10 1 1 5 0 43.417 0.076 0.000 0.000 0.427 N1 C1 #9 C3 #11 H6 10 1 1 5 0 -77.746 0.086 0.000 0.000 0.427 N1 C2 #10 N2 #8 C5 10 3 10 3 0 -1.288 0.003 0.000 6.000 0.000 N1 C2 #10 N2 #8 H7 10 3 10 28 0 -178.064 0.007 0.000 3.495 1.291 N1 C9 #17 C7 #15 C5 10 2 2 3 0 3.110 0.035 0.000 12.000 0.000 N1 C9 #17 C7 #15 C10 10 2 2 2 0 178.683 0.006 0.000 12.000 0.000 N2 C2 #10 N1 #7 C1 10 3 10 1 0 -179.290 0.001 0.000 6.000 0.000 N2 C2 #10 N1 #7 C9 10 3 10 2 0 -0.310 0.000 0.000 6.000 0.000 N2 C5 #13 C7 #15 C9 10 3 2 2 1 -4.297 0.479 0.095 1.583 0.380 N2 C5 #13 C7 #15 C10 10 3 2 2 1 179.892 0.000 0.095 1.583 0.380 C1 O1 #2 C6 #14 C4 1 6 1 1 5 6.129 -0.578 0.000 0.243 -0.596 C1 O1 #2 C6 #14 C8 1 6 1 1 0 128.521 1.052 -0.681 0.755 0.755 C1 O1 #2 C6 #14 H9 1 6 1 5 0 -113.743 0.993 0.571 0.319 0.570 C1 N1 #7 C9 #17 C7 1 10 2 2 0 178.115 0.006 0.000 6.000 0.000 C1 N1 #7 C9 #17 H1 1 10 2 5 0 -2.540 0.012 0.000 6.000 0.000 C1 C3 #11 C4 #12 C6 1 1 1 1 5 -33.158 0.439 0.144 -0.547 1.126 C1 C3 #11 C4 #12 H8 1 1 1 5 0 -157.019 0.014 0.639 -0.630 0.264 C2 N1 #7 C1 #9 C3 3 10 1 1 0 73.492 0.092 -1.027 0.694 0.948 C2 N1 #7 C1 #9 H4 3 10 1 5 0 -49.608 -0.937 -2.099 1.363 0.021 C2 N1 #7 C9 #17 C7 3 10 2 2 0 -0.813 0.001 0.000 6.000 0.000 C2 N1 #7 C9 #17 H1 3 10 2 5 0 178.531 0.004 0.000 6.000 0.000 C2 N2 #8 C5 #13 C7 3 10 3 2 2 3.571 0.023 0.000 6.000 0.000 C3 C1 #9 O1 #2 C6 1 1 6 1 5 -27.777 -0.280 0.000 0.243 -0.596 C3 C1 #9 N1 #7 C9 1 1 10 2 0 -105.485 0.259 0.000 0.000 0.300 C3 C4 #12 O3 #4 H12 1 1 6 21 0 66.954 0.236 0.000 0.270 0.237 C3 C4 #12 C6 #14 C8 1 1 1 1 0 -101.389 0.955 0.103 0.681 0.332 C3 C4 #12 C6 #14 H9 1 1 1 5 0 135.064 0.004 0.639 -0.630 0.264 C4 C3 #11 C1 #9 H4 1 1 1 5 0 -77.795 -0.162 0.639 -0.630 0.264 C4 C6 #14 C8 #16 H10 1 1 1 5 0 175.374 0.001 0.639 -0.630 0.264 C4 C6 #14 C8 #16 H11 1 1 1 5 0 -64.382 -0.051 0.639 -0.630 0.264 C5 C7 #15 C9 #17 H1 3 2 2 5 0 -176.210 0.052 0.000 12.000 0.000 C5 C7 #15 C10 #18 C11 3 2 2 2 1 -133.380 0.951 0.000 1.800 0.000 C5 C7 #15 C10 #18 H2 3 2 2 5 1 43.385 0.849 0.000 1.800 0.000 C6 O1 #2 C1 #9 H4 1 6 1 5 0 90.304 0.893 0.571 0.319 0.570 C6 C4 #12 O3 #4 H12 1 1 6 21 0 179.467 0.000 0.000 0.270 0.237 C6 C4 #12 C3 #11 H5 1 1 1 5 0 83.947 -0.179 0.639 -0.630 0.264 C6 C4 #12 C3 #11 H6 1 1 1 5 0 -154.009 0.016 0.639 -0.630 0.264 C6 C8 #16 O5 #6 H13 1 1 6 21 0 68.056 0.243 0.000 0.270 0.237 C7 C5 #13 N2 #8 H7 2 3 10 28 2 -179.662 0.000 -0.287 7.142 0.120 C7 C10 #18 C11 #19 H3 2 2 2 5 0 178.387 0.010 0.000 12.000 0.000 C8 C6 #14 C4 #12 H8 1 1 1 5 0 22.601 0.703 0.639 -0.630 0.264 C9 N1 #7 C1 #9 H4 2 10 1 5 0 131.415 0.274 0.000 0.000 0.300 C9 C7 #15 C10 #18 C11 2 2 2 2 1 51.131 1.106 0.094 1.621 0.877 C9 C7 #15 C10 #18 H2 2 2 2 5 1 -132.104 0.049 0.317 1.421 -0.870 C10 C7 #15 C9 #17 H1 2 2 2 5 0 -0.636 0.001 0.000 12.000 0.000 H2 C10 #18 C11 #19 H3 5 2 2 5 0 1.719 0.011 0.000 12.000 0.000 H4 C1 #9 C3 #11 H5 5 1 1 5 0 165.293 -0.040 0.284 -1.386 0.314 H4 C1 #9 C3 #11 H6 5 1 1 5 0 44.131 -0.377 0.284 -1.386 0.314 H5 C3 #11 C4 #12 H8 5 1 1 5 0 -39.914 -0.241 0.284 -1.386 0.314 H6 C3 #11 C4 #12 H8 5 1 1 5 0 82.130 -1.104 0.284 -1.386 0.314 H8 C4 #12 O3 #4 H12 5 1 6 21 0 -56.733 0.271 0.596 -0.276 0.346 H8 C4 #12 C6 #14 H9 5 1 1 5 0 -100.946 -0.979 0.284 -1.386 0.314 H9 C6 #14 C8 #16 H10 5 1 1 5 0 -59.842 -0.823 0.284 -1.386 0.314 H9 C6 #14 C8 #16 H11 5 1 1 5 0 60.402 -0.836 0.284 -1.386 0.314 H10 C8 #16 O5 #6 H13 5 1 6 21 0 -53.556 0.306 0.596 -0.276 0.346 H11 C8 #16 O5 #6 H13 5 1 6 21 0 -170.424 0.018 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 14.6148 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -58.716 23.859 60.862 -37.003 -87.351 4.776 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O1 #2 3.194 -0.015 0.293 -0.309 29.239 3.558 0.076 O5 #6 BR1 #1 3.946 -0.141 0.188 -0.329 6.217 4.031 0.143 O5 #6 O1 #2 2.877 0.374 0.980 -0.606 32.398 3.558 0.076 N1 #7 BR1 #1 4.623 -0.116 0.038 -0.153 3.667 4.139 0.158 N1 #7 O4 #5 4.007 -0.059 0.026 -0.085 21.884 3.717 0.070 N1 #7 O5 #6 4.166 -0.053 0.018 -0.070 25.127 3.742 0.071 C1 #9 O2 #3 2.750 1.365 2.350 -0.985 -29.413 3.747 0.067 C1 #9 O3 #4 2.959 0.555 1.210 -0.655 -32.654 3.771 0.068 C1 #9 O5 #6 3.577 -0.059 0.132 -0.192 -36.116 3.771 0.068 C1 #9 N2 #8 3.659 -0.054 0.163 -0.217 -19.085 3.914 0.070 C2 #10 O1 #2 3.660 -0.064 0.108 -0.171 -25.939 3.799 0.067 C2 #10 O4 #5 3.542 -0.052 0.147 -0.199 -27.268 3.776 0.066 C3 #11 O2 #3 3.138 0.155 0.577 -0.421 0.000 3.747 0.067 C3 #11 O5 #6 3.201 0.110 0.505 -0.394 0.000 3.771 0.068 C3 #11 N2 #8 4.339 -0.053 0.018 -0.071 0.000 3.914 0.070 C3 #11 C2 #10 3.115 0.534 1.178 -0.644 0.000 3.961 0.068 C4 #12 O5 #6 2.947 0.591 1.263 -0.672 -15.824 3.771 0.068 C4 #12 N1 #7 3.671 -0.055 0.157 -0.212 -8.792 3.914 0.070 C4 #12 C2 #10 4.484 -0.047 0.013 -0.060 14.152 3.961 0.068 C5 #13 BR1 #1 4.637 -0.118 0.040 -0.158 -4.798 4.175 0.157 C5 #13 O2 #3 3.532 -0.051 0.152 -0.203 -24.397 3.776 0.066 C5 #13 N1 #7 2.781 2.240 3.559 -1.319 -25.406 3.938 0.070 C5 #13 C1 #9 4.240 -0.059 0.028 -0.087 27.640 3.961 0.068 C6 #14 N1 #7 3.588 -0.038 0.208 -0.247 -8.993 3.914 0.070 C7 #15 BR1 #1 3.396 1.044 2.464 -1.420 -0.114 4.265 0.162 C7 #15 O1 #2 4.072 -0.060 0.040 -0.100 -0.650 3.936 0.063 C7 #15 O2 #3 4.073 -0.057 0.037 -0.094 -0.661 3.916 0.061 C7 #15 C1 #9 3.731 -0.036 0.201 -0.237 0.550 4.075 0.067 C7 #15 C2 #10 2.845 2.570 3.977 -1.407 0.855 4.095 0.067 C7 #15 C3 #11 4.611 -0.046 0.013 -0.059 0.000 4.075 0.067 C8 #16 BR1 #1 4.995 -0.079 0.014 -0.093 -2.027 4.157 0.156 C8 #16 O3 #4 3.692 -0.067 0.089 -0.156 -12.672 3.771 0.068 C8 #16 N1 #7 4.417 -0.049 0.014 -0.063 -9.765 3.914 0.070 C8 #16 C1 #9 3.474 0.014 0.320 -0.307 11.478 3.938 0.068 C8 #16 C3 #11 3.337 0.116 0.514 -0.398 0.000 3.938 0.068 C9 #17 BR1 #1 3.485 0.652 1.853 -1.201 0.424 4.265 0.162 C9 #17 O1 #2 2.737 2.382 3.691 -1.309 2.052 3.936 0.063 C9 #17 O2 #3 3.559 -0.026 0.201 -0.227 1.613 3.916 0.061 C9 #17 O4 #5 3.544 -0.022 0.211 -0.233 1.619 3.916 0.061 C9 #17 O5 #6 4.029 -0.061 0.046 -0.108 2.270 3.936 0.063 C9 #17 N2 #8 2.704 3.953 5.804 -1.851 1.817 4.055 0.068 C9 #17 C3 #11 3.462 0.106 0.490 -0.385 0.000 4.075 0.067 C9 #17 C4 #12 4.472 -0.052 0.020 -0.072 -0.843 4.075 0.067 C9 #17 C6 #14 4.025 -0.066 0.078 -0.144 -0.936 4.075 0.067 C9 #17 C8 #16 4.447 -0.054 0.021 -0.075 -0.848 4.075 0.067 C10 #18 O4 #5 2.857 1.342 2.278 -0.936 7.325 3.916 0.061 C10 #18 N1 #7 3.748 -0.044 0.182 -0.227 4.614 4.055 0.068 C10 #18 N2 #8 3.749 -0.045 0.182 -0.227 4.819 4.055 0.068 C10 #18 C2 #10 4.296 -0.062 0.036 -0.098 -7.909 4.095 0.067 C11 #19 O4 #5 4.004 -0.060 0.046 -0.105 1.868 3.916 0.061 C11 #19 N1 #7 4.517 -0.050 0.017 -0.067 1.364 4.055 0.068 C11 #19 C5 #13 3.704 -0.023 0.235 -0.258 -1.634 4.095 0.067 C11 #19 C9 #17 3.174 0.934 1.757 -0.823 0.127 4.193 0.068 H1 #20 BR1 #1 3.088 0.388 0.887 -0.499 -1.746 3.900 0.055 H1 #20 O1 #2 2.303 1.400 2.156 -0.756 -11.857 3.325 0.035 H1 #20 O5 #6 3.366 -0.035 0.030 -0.065 -9.917 3.325 0.035 H1 #20 N2 #8 3.787 -0.026 0.014 -0.040 -6.361 3.563 0.030 H1 #20 C1 #9 2.648 0.557 0.965 -0.408 8.031 3.599 0.028 H1 #20 C2 #10 3.370 -0.019 0.071 -0.090 7.538 3.633 0.027 H1 #20 C3 #11 3.598 -0.028 0.028 -0.056 0.000 3.599 0.028 H1 #20 C5 #13 3.422 -0.023 0.059 -0.081 6.624 3.633 0.027 H1 #20 C6 #14 3.518 -0.028 0.038 -0.065 3.909 3.599 0.028 H1 #20 C8 #16 3.691 -0.027 0.020 -0.048 3.728 3.599 0.028 H1 #20 C10 #18 2.715 0.678 1.105 -0.427 -2.027 3.793 0.025 H1 #20 C11 #19 3.044 0.138 0.343 -0.205 -0.644 3.793 0.025 H2 #21 BR1 #1 3.848 -0.055 0.065 -0.120 -1.054 3.900 0.055 H2 #21 O4 #5 2.702 0.124 0.379 -0.255 -10.318 3.280 0.036 H2 #21 C5 #13 2.768 0.346 0.666 -0.320 8.161 3.633 0.027 H2 #21 C9 #17 3.274 0.022 0.150 -0.128 -0.461 3.793 0.025 H3 #22 C7 #15 3.475 -0.013 0.074 -0.087 0.153 3.793 0.025 H3 #22 H2 #21 2.390 0.115 0.292 -0.177 2.296 2.970 0.022 H4 #23 O2 #3 2.580 0.284 0.627 -0.343 0.000 3.280 0.036 H4 #23 O3 #4 2.786 0.081 0.304 -0.223 0.000 3.325 0.035 H4 #23 C2 #10 2.619 0.697 1.151 -0.455 0.000 3.633 0.027 H4 #23 C4 #12 2.736 0.364 0.695 -0.331 0.000 3.599 0.028 H4 #23 C6 #14 2.811 0.246 0.524 -0.279 0.000 3.599 0.028 H4 #23 C9 #17 3.243 0.032 0.168 -0.136 0.000 3.793 0.025 H5 #24 O1 #2 2.770 0.094 0.325 -0.231 0.000 3.325 0.035 H5 #24 O2 #3 3.595 -0.029 0.011 -0.040 0.000 3.280 0.036 H5 #24 O3 #4 3.321 -0.035 0.036 -0.071 0.000 3.325 0.035 H5 #24 O5 #6 2.686 0.177 0.459 -0.282 0.000 3.325 0.035 H5 #24 N1 #7 2.646 0.526 0.934 -0.408 0.000 3.563 0.030 H5 #24 C2 #10 3.326 -0.015 0.083 -0.098 0.000 3.633 0.027 H5 #24 C6 #14 2.829 0.223 0.491 -0.268 0.000 3.599 0.028 H5 #24 C8 #16 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028 H5 #24 C9 #17 3.288 0.018 0.143 -0.124 0.000 3.793 0.025 H5 #24 H4 #23 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #25 O1 #2 3.313 -0.035 0.037 -0.072 0.000 3.325 0.035 H6 #25 O2 #3 2.685 0.141 0.406 -0.266 0.000 3.280 0.036 H6 #25 O3 #4 2.552 0.401 0.794 -0.392 0.000 3.325 0.035 H6 #25 N1 #7 2.924 0.109 0.324 -0.214 0.000 3.563 0.030 H6 #25 C2 #10 3.056 0.058 0.227 -0.169 0.000 3.633 0.027 H6 #25 C6 #14 3.352 -0.021 0.069 -0.089 0.000 3.599 0.028 H6 #25 H4 #23 2.447 0.073 0.225 -0.152 0.000 2.970 0.022 H7 #26 O2 #3 2.443 -0.019 0.019 -0.038 -21.072 2.443 0.019 H7 #26 O4 #5 2.470 -0.019 0.016 -0.035 -20.842 2.443 0.019 H7 #26 C7 #15 3.341 -0.031 0.040 -0.071 0.391 3.403 0.031 H7 #26 C9 #17 3.711 -0.025 0.010 -0.035 -1.339 3.403 0.031 H8 #27 O1 #2 3.296 -0.035 0.039 -0.075 0.000 3.325 0.035 H8 #27 O5 #6 2.852 0.041 0.232 -0.192 0.000 3.325 0.035 H8 #27 C1 #9 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028 H8 #27 C8 #16 2.645 0.565 0.977 -0.412 0.000 3.599 0.028 H8 #27 H5 #24 2.430 0.084 0.243 -0.159 0.000 2.970 0.022 H8 #27 H6 #25 2.730 -0.013 0.062 -0.075 0.000 2.970 0.022 H9 #28 O3 #4 2.462 0.648 1.142 -0.494 0.000 3.325 0.035 H9 #28 O5 #6 3.376 -0.035 0.029 -0.064 0.000 3.325 0.035 H9 #28 C1 #9 3.005 0.070 0.252 -0.181 0.000 3.599 0.028 H9 #28 C3 #11 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028 H9 #28 H4 #23 3.133 -0.020 0.011 -0.030 0.000 2.970 0.022 H9 #28 H8 #27 2.838 -0.020 0.038 -0.058 0.000 2.970 0.022 H10 #29 O1 #2 2.649 0.225 0.533 -0.308 0.000 3.325 0.035 H10 #29 C4 #12 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 H10 #29 H9 #28 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H11 #30 O1 #2 3.371 -0.035 0.030 -0.064 0.000 3.325 0.035 H11 #30 C4 #12 2.849 0.199 0.455 -0.256 0.000 3.599 0.028 H11 #30 H8 #27 2.583 0.014 0.121 -0.107 0.000 2.970 0.022 H11 #30 H9 #28 2.499 0.045 0.178 -0.133 0.000 2.970 0.022 H12 #31 C1 #9 3.469 -0.030 0.016 -0.045 21.897 3.276 0.033 H12 #31 C3 #11 2.600 0.225 0.521 -0.296 0.000 3.276 0.033 H12 #31 C6 #14 3.260 -0.033 0.035 -0.068 8.427 3.276 0.033 H12 #31 H6 #25 2.379 0.031 0.150 -0.120 0.000 2.792 0.021 H12 #31 H8 #27 2.260 0.102 0.268 -0.167 0.000 2.792 0.021 H13 #32 O1 #2 2.552 -0.018 0.012 -0.030 -28.591 2.469 0.019 H13 #32 C1 #9 3.229 -0.033 0.040 -0.073 23.497 3.276 0.033 H13 #32 C3 #11 3.184 -0.032 0.048 -0.080 0.000 3.276 0.033 H13 #32 C4 #12 3.296 -0.033 0.031 -0.064 11.116 3.276 0.033 H13 #32 C6 #14 2.649 0.162 0.425 -0.263 10.336 3.276 0.033 H13 #32 C9 #17 3.170 -0.023 0.077 -0.100 -1.692 3.403 0.031 H13 #32 H1 #20 2.462 0.005 0.100 -0.096 7.932 2.792 0.021 H13 #32 H5 #24 2.624 -0.017 0.046 -0.063 0.000 2.792 0.021 H13 #32 H10 #29 2.220 0.139 0.326 -0.187 0.000 2.792 0.021 H13 #32 H11 #30 2.833 -0.021 0.018 -0.038 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,4,4,6,6-PENTACYANOCYCLOHEXENAMINE 981051413 New Structure Name/Conformational Index: FIKJAK RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CSP C8 #8 CSP C9 #9 CSP C10 #10 CSP C11 #11 CSP N1 #12 NC=C N2 #13 NSP N3 #14 NSP N4 #15 NSP N5 #16 NSP N6 #17 NSP H1 #18 HNCC H2 #19 HNCC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 4 C8 #8 4 C9 #9 4 C10 #10 4 C11 #11 4 N1 #12 40 N2 #13 42 N3 #14 42 N4 #15 42 N5 #16 42 N6 #17 42 H1 #18 28 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N1 #12 0.000 N2 #13 0.000 N3 #14 0.000 N4 #15 0.000 N5 #16 0.000 N6 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.038 C2 #2 -0.073 C3 #3 0.138 C4 #4 0.400 C5 #5 0.000 C6 #6 0.538 C7 #7 0.492 C8 #8 0.357 C9 #9 0.357 C10 #10 0.357 C11 #11 0.357 N1 #12 -0.900 N2 #13 -0.557 N3 #14 -0.557 N4 #15 -0.557 N5 #16 -0.557 N6 #17 -0.557 H1 #18 0.400 H2 #19 0.400 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 42.79222 Bond Stretching 4.82086 Angle Bending 6.70737 Out-of-Plane Bending -0.50837 Stretch-Bend -0.77278 Bond Torsion Rotatable Bonds 1.16730 Ring Bonds -3.36091 Total Torsion -2.19362 Nonbonded vdW Repulsion 51.34764 vdW Attraction -30.22643 Net vdW 21.12122 Electrostatic 13.61754 RMS gradient = 4.05E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.358 1.333 0.025 0.414 9.505 C1 #1 C6 #6 2 1 0 1.562 1.482 0.080 1.799 4.539 C1 #1 N1 #12 2 40 0 1.394 1.370 0.024 0.242 6.110 C2 #2 C3 #3 2 1 0 1.512 1.482 0.030 0.279 4.539 C2 #2 C7 #7 2 4 1 1.433 1.415 0.018 0.132 5.657 C3 #3 C4 #4 1 1 0 1.538 1.508 0.030 0.264 4.258 C3 #3 H3 #20 1 5 0 1.100 1.093 0.007 0.018 4.766 C3 #3 H4 #21 1 5 0 1.100 1.093 0.007 0.019 4.766 C4 #4 C5 #5 1 1 0 1.541 1.508 0.033 0.304 4.258 C4 #4 C8 #8 1 4 0 1.479 1.459 0.020 0.127 4.707 C4 #4 C9 #9 1 4 0 1.474 1.459 0.015 0.075 4.707 C5 #5 C6 #6 1 1 0 1.556 1.508 0.048 0.653 4.258 C5 #5 H5 #22 1 5 0 1.102 1.093 0.009 0.024 4.766 C5 #5 H6 #23 1 5 0 1.103 1.093 0.010 0.032 4.766 C6 #6 C10 #10 1 4 0 1.483 1.459 0.024 0.183 4.707 C6 #6 C11 #11 1 4 0 1.486 1.459 0.027 0.234 4.707 C7 #7 N2 #13 4 42 0 1.159 1.160 -0.001 0.002 16.582 C8 #8 N3 #14 4 42 0 1.160 1.160 0.000 0.000 16.582 C9 #9 N4 #15 4 42 0 1.159 1.160 -0.001 0.002 16.582 C10 #10 N5 #16 4 42 0 1.160 1.160 0.000 0.000 16.582 C11 #11 N6 #17 4 42 0 1.161 1.160 0.001 0.001 16.582 N1 #12 H1 #18 40 28 0 1.023 1.018 0.005 0.010 6.576 N1 #12 H2 #19 40 28 0 1.022 1.018 0.004 0.007 6.576 TOTAL BOND STRAIN ENERGY = 4.8209 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 2 2 1 0 121.005 122.141 -1.136 0.019 0.672 C2 C1 #1 N1 2 2 40 0 121.956 126.830 -4.874 0.416 0.773 C6 C1 #1 N1 1 2 40 0 117.035 118.515 -1.480 0.048 0.982 C1 C2 #2 C3 2 2 1 0 123.590 122.141 1.449 0.031 0.672 C1 C2 #2 C7 2 2 4 1 120.846 121.053 -0.207 0.001 0.902 C3 C2 #2 C7 1 2 4 1 115.561 121.613 -6.052 0.708 0.846 C2 C3 #3 C4 2 1 1 0 114.429 109.445 4.984 0.387 0.736 C2 C3 #3 H3 2 1 5 0 107.181 110.292 -3.111 0.137 0.632 C2 C3 #3 H4 2 1 5 0 109.456 110.292 -0.836 0.010 0.632 C4 C3 #3 H3 1 1 5 0 110.248 110.549 -0.301 0.001 0.636 C4 C3 #3 H4 1 1 5 0 109.325 110.549 -1.224 0.021 0.636 H3 C3 #3 H4 5 1 5 0 105.838 108.836 -2.998 0.104 0.516 C3 C4 #4 C5 1 1 1 0 108.924 109.608 -0.684 0.009 0.851 C3 C4 #4 C8 1 1 4 0 108.305 110.265 -1.960 0.086 1.006 C3 C4 #4 C9 1 1 4 0 109.901 110.265 -0.364 0.003 1.006 C5 C4 #4 C8 1 1 4 0 108.619 110.265 -1.646 0.060 1.006 C5 C4 #4 C9 1 1 4 0 111.732 110.265 1.467 0.047 1.006 C8 C4 #4 C9 4 1 4 0 109.287 114.186 -4.899 0.519 0.954 C4 C5 #5 C6 1 1 1 0 114.954 109.608 5.346 0.513 0.851 C4 C5 #5 H5 1 1 5 0 110.220 110.549 -0.329 0.002 0.636 C4 C5 #5 H6 1 1 5 0 107.440 110.549 -3.109 0.138 0.636 C6 C5 #5 H5 1 1 5 0 110.158 110.549 -0.391 0.002 0.636 C6 C5 #5 H6 1 1 5 0 108.831 110.549 -1.718 0.042 0.636 H5 C5 #5 H6 5 1 5 0 104.687 108.836 -4.149 0.200 0.516 C1 C6 #6 C5 2 1 1 0 113.815 109.445 4.370 0.299 0.736 C1 C6 #6 C10 2 1 4 0 109.271 109.873 -0.602 0.008 1.022 C1 C6 #6 C11 2 1 4 0 108.167 109.873 -1.706 0.066 1.022 C5 C6 #6 C10 1 1 4 0 109.270 110.265 -0.995 0.022 1.006 C5 C6 #6 C11 1 1 4 0 106.912 110.265 -3.353 0.254 1.006 C10 C6 #6 C11 4 1 4 0 109.306 114.186 -4.880 0.515 0.954 C2 C7 #7 N2 2 4 42 1 178.825 180.000 -1.175 0.014 0.474 C4 C8 #8 N3 1 4 42 0 177.618 180.000 -2.382 0.058 0.463 C4 C9 #9 N4 1 4 42 0 178.136 180.000 -1.864 0.035 0.463 C6 C10 #10 N5 1 4 42 0 177.428 180.000 -2.572 0.067 0.463 C6 C11 #11 N6 1 4 42 0 178.178 180.000 -1.822 0.034 0.463 C1 N1 #12 H1 2 40 28 0 118.180 111.053 7.127 0.812 0.767 C1 N1 #12 H2 2 40 28 0 118.750 111.053 7.697 0.943 0.767 H1 N1 #12 H2 28 40 28 0 111.714 109.160 2.554 0.079 0.560 TOTAL ANGLE STRAIN ENERGY = 6.7074 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 2 2 1 0 121.005 -1.136 0.025 -0.015 0.207 C6 C1 #1 C2 1 2 2 0 121.005 -1.136 0.080 -0.046 0.203 C2 C1 #1 N1 2 2 40 0 121.956 -4.874 0.025 -0.089 0.289 N1 C1 #1 C2 40 2 2 0 121.956 -4.874 0.024 -0.115 0.390 C6 C1 #1 N1 1 2 40 0 117.035 -1.480 0.080 -0.090 0.300 N1 C1 #1 C6 40 2 1 0 117.035 -1.480 0.024 -0.027 0.300 C1 C2 #2 C3 2 2 1 0 123.590 1.449 0.025 0.019 0.207 C3 C2 #2 C1 1 2 2 0 123.590 1.449 0.030 0.022 0.203 C1 C2 #2 C7 2 2 4 2 120.846 -0.207 0.025 -0.004 0.300 C7 C2 #2 C1 4 2 2 2 120.846 -0.207 0.018 -0.003 0.300 C3 C2 #2 C7 1 2 4 2 115.561 -6.052 0.030 -0.137 0.300 C7 C2 #2 C3 4 2 1 2 115.561 -6.052 0.018 -0.084 0.300 C2 C3 #3 C4 2 1 1 0 114.429 4.984 0.030 0.074 0.197 C4 C3 #3 C2 1 1 2 0 114.429 4.984 0.030 0.051 0.136 C2 C3 #3 H3 2 1 5 0 107.181 -3.111 0.030 -0.055 0.234 H3 C3 #3 C2 5 1 2 0 107.181 -3.111 0.007 -0.005 0.088 C2 C3 #3 H4 2 1 5 0 109.456 -0.836 0.030 -0.015 0.234 H4 C3 #3 C2 5 1 2 0 109.456 -0.836 0.007 -0.001 0.088 C4 C3 #3 H3 1 1 5 0 110.248 -0.301 0.030 -0.005 0.227 H3 C3 #3 C4 5 1 1 0 110.248 -0.301 0.007 0.000 0.070 C4 C3 #3 H4 1 1 5 0 109.325 -1.224 0.030 -0.021 0.227 H4 C3 #3 C4 5 1 1 0 109.325 -1.224 0.007 -0.002 0.070 H3 C3 #3 H4 5 1 5 0 105.838 -2.998 0.007 -0.006 0.115 H4 C3 #3 H3 5 1 5 0 105.838 -2.998 0.007 -0.006 0.115 C3 C4 #4 C5 1 1 1 0 108.924 -0.684 0.030 -0.011 0.206 C5 C4 #4 C3 1 1 1 0 108.924 -0.684 0.033 -0.012 0.206 C3 C4 #4 C8 1 1 4 0 108.305 -1.960 0.030 -0.045 0.300 C8 C4 #4 C3 4 1 1 0 108.305 -1.960 0.020 -0.029 0.300 C3 C4 #4 C9 1 1 4 0 109.901 -0.364 0.030 -0.008 0.300 C9 C4 #4 C3 4 1 1 0 109.901 -0.364 0.015 -0.004 0.300 C5 C4 #4 C8 1 1 4 0 108.619 -1.646 0.033 -0.040 0.300 C8 C4 #4 C5 4 1 1 0 108.619 -1.646 0.020 -0.024 0.300 C5 C4 #4 C9 1 1 4 0 111.732 1.467 0.033 0.036 0.300 C9 C4 #4 C5 4 1 1 0 111.732 1.467 0.015 0.017 0.300 C8 C4 #4 C9 4 1 4 0 109.287 -4.899 0.020 -0.073 0.300 C9 C4 #4 C8 4 1 4 0 109.287 -4.899 0.015 -0.056 0.300 C4 C5 #5 C6 1 1 1 0 114.954 5.346 0.033 0.090 0.206 C6 C5 #5 C4 1 1 1 0 114.954 5.346 0.048 0.134 0.206 C4 C5 #5 H5 1 1 5 0 110.220 -0.329 0.033 -0.006 0.227 H5 C5 #5 C4 5 1 1 0 110.220 -0.329 0.009 0.000 0.070 C4 C5 #5 H6 1 1 5 0 107.440 -3.109 0.033 -0.058 0.227 H6 C5 #5 C4 5 1 1 0 107.440 -3.109 0.010 -0.005 0.070 C6 C5 #5 H5 1 1 5 0 110.158 -0.391 0.048 -0.011 0.227 H5 C5 #5 C6 5 1 1 0 110.158 -0.391 0.009 -0.001 0.070 C6 C5 #5 H6 1 1 5 0 108.831 -1.718 0.048 -0.047 0.227 H6 C5 #5 C6 5 1 1 0 108.831 -1.718 0.010 -0.003 0.070 H5 C5 #5 H6 5 1 5 0 104.687 -4.149 0.009 -0.010 0.115 H6 C5 #5 H5 5 1 5 0 104.687 -4.149 0.010 -0.012 0.115 C1 C6 #6 C5 2 1 1 0 113.815 4.370 0.080 0.174 0.197 C5 C6 #6 C1 1 1 2 0 113.815 4.370 0.048 0.072 0.136 C1 C6 #6 C10 2 1 4 0 109.271 -0.602 0.080 -0.036 0.300 C10 C6 #6 C1 4 1 2 0 109.271 -0.602 0.024 -0.011 0.300 C1 C6 #6 C11 2 1 4 0 108.167 -1.706 0.080 -0.103 0.300 C11 C6 #6 C1 4 1 2 0 108.167 -1.706 0.027 -0.035 0.300 C5 C6 #6 C10 1 1 4 0 109.270 -0.995 0.048 -0.036 0.300 C10 C6 #6 C5 4 1 1 0 109.270 -0.995 0.024 -0.018 0.300 C5 C6 #6 C11 1 1 4 0 106.912 -3.353 0.048 -0.122 0.300 C11 C6 #6 C5 4 1 1 0 106.912 -3.353 0.027 -0.068 0.300 C10 C6 #6 C11 4 1 4 0 109.306 -4.880 0.024 -0.087 0.300 C11 C6 #6 C10 4 1 4 0 109.306 -4.880 0.027 -0.099 0.300 C1 N1 #12 H1 2 40 28 0 118.180 7.127 0.024 0.147 0.342 H1 N1 #12 C1 28 40 2 0 118.180 7.127 0.005 0.013 0.156 C1 N1 #12 H2 2 40 28 0 118.750 7.697 0.024 0.159 0.342 H2 N1 #12 C1 28 40 2 0 118.750 7.697 0.004 0.012 0.156 H1 N1 #12 H2 28 40 28 0 111.714 2.554 0.005 0.003 0.094 H2 N1 #12 H1 28 40 28 0 111.714 2.554 0.004 0.002 0.094 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7728 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N1 #12 2 2 1 40 -0.552 0.000 0.020 C2 C1 N1 C6 #6 2 2 40 1 0.558 0.000 0.020 C6 C1 N1 C2 #2 1 2 40 2 -0.531 0.000 0.020 C1 C2 C3 C7 #7 2 2 1 4 0.500 0.000 0.020 C1 C2 C7 C3 #3 2 2 4 1 -0.485 0.000 0.020 C3 C2 C7 C1 #1 1 2 4 2 0.462 0.000 0.020 C1 N1 H1 H2 #19 2 40 28 28 -33.818 -0.176 -0.007 C1 N1 H2 H1 #18 2 40 28 28 34.026 -0.178 -0.007 H1 N1 H2 C1 #1 28 40 28 2 -31.874 -0.156 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5084 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 2 2 1 1 0 -21.538 -0.890 -0.494 0.274 -0.630 C1 C2 #2 C3 #3 H3 2 2 1 5 0 101.032 -0.606 0.501 -0.410 -0.535 C1 C2 #2 C3 #3 H4 2 2 1 5 0 -144.626 -0.433 0.501 -0.410 -0.535 C1 C6 #6 C5 #5 C4 2 1 1 1 0 33.193 0.104 -0.295 0.438 0.584 C1 C6 #6 C5 #5 H5 2 1 1 5 0 158.426 -0.003 0.321 -0.411 0.144 C1 C6 #6 C5 #5 H6 2 1 1 5 0 -87.335 -0.180 0.321 -0.411 0.144 C2 C1 #1 C6 #6 C5 2 2 1 1 0 -3.921 -1.116 -0.494 0.274 -0.630 C2 C1 #1 C6 #6 C10 2 2 1 4 0 118.523 -0.649 0.000 0.000 -0.650 C2 C1 #1 C6 #6 C11 2 2 1 4 0 -122.573 -0.647 0.000 0.000 -0.650 C2 C1 #1 N1 #12 H1 2 2 40 28 0 13.553 -0.260 0.000 3.756 -0.530 C2 C1 #1 N1 #12 H2 2 2 40 28 0 154.146 0.506 0.000 3.756 -0.530 C2 C3 #3 C4 #4 C5 2 1 1 1 0 48.051 0.051 -0.295 0.438 0.584 C2 C3 #3 C4 #4 C8 2 1 1 4 0 166.015 0.038 0.000 0.000 0.300 C2 C3 #3 C4 #4 C9 2 1 1 4 0 -74.661 0.042 0.000 0.000 0.300 C3 C2 #2 C1 #1 C6 1 2 2 1 0 -1.796 -0.391 -0.403 12.000 0.000 C3 C2 #2 C1 #1 N1 1 2 2 40 0 177.553 0.022 0.000 12.000 0.000 C3 C4 #4 C5 #5 C6 1 1 1 1 0 -54.719 0.541 0.103 0.681 0.332 C3 C4 #4 C5 #5 H5 1 1 1 5 0 -179.920 0.000 0.639 -0.630 0.264 C3 C4 #4 C5 #5 H6 1 1 1 5 0 66.569 -0.076 0.639 -0.630 0.264 C4 C3 #3 C2 #2 C7 1 1 2 4 2 157.908 0.000 0.000 0.000 0.000 C4 C5 #5 C6 #6 C10 1 1 1 4 0 -89.251 0.144 0.000 0.000 0.300 C4 C5 #5 C6 #6 C11 1 1 1 4 0 152.560 0.130 0.000 0.000 0.300 C5 C4 #4 C3 #3 H3 1 1 1 5 0 -72.838 -0.133 0.639 -0.630 0.264 C5 C4 #4 C3 #3 H4 1 1 1 5 0 171.210 0.003 0.639 -0.630 0.264 C5 C6 #6 C1 #1 N1 1 1 2 40 0 176.699 0.000 0.000 0.000 0.000 C6 C1 #1 C2 #2 C7 1 2 2 4 0 178.786 0.005 0.000 12.000 0.000 C6 C1 #1 N1 #12 H1 1 2 40 28 0 -167.074 0.185 0.000 3.700 0.000 C6 C1 #1 N1 #12 H2 1 2 40 28 0 -26.480 0.736 0.000 3.700 0.000 C6 C5 #5 C4 #4 C8 1 1 1 4 0 -172.485 0.011 0.000 0.000 0.300 C6 C5 #5 C4 #4 C9 1 1 1 4 0 66.885 0.010 0.000 0.000 0.300 C7 C2 #2 C1 #1 N1 4 2 2 40 0 -1.864 0.013 0.000 12.000 0.000 C7 C2 #2 C3 #3 H3 4 2 1 5 2 -79.522 0.000 0.000 0.000 0.000 C7 C2 #2 C3 #3 H4 4 2 1 5 2 34.820 0.000 0.000 0.000 0.000 C8 C4 #4 C3 #3 H3 4 1 1 5 0 45.126 0.043 0.000 0.000 0.300 C8 C4 #4 C3 #3 H4 4 1 1 5 0 -70.826 0.023 0.000 0.000 0.300 C8 C4 #4 C5 #5 H5 4 1 1 5 0 62.314 0.001 0.000 0.000 0.300 C8 C4 #4 C5 #5 H6 4 1 1 5 0 -51.196 0.016 0.000 0.000 0.300 C9 C4 #4 C3 #3 H3 4 1 1 5 0 164.450 0.047 0.000 0.000 0.300 C9 C4 #4 C3 #3 H4 4 1 1 5 0 48.498 0.026 0.000 0.000 0.300 C9 C4 #4 C5 #5 H5 4 1 1 5 0 -58.316 0.001 0.000 0.000 0.300 C9 C4 #4 C5 #5 H6 4 1 1 5 0 -171.826 0.014 0.000 0.000 0.300 C10 C6 #6 C1 #1 N1 4 1 2 40 0 -60.857 0.000 0.000 0.000 0.000 C10 C6 #6 C5 #5 H5 4 1 1 5 0 35.982 0.104 0.000 0.000 0.300 C10 C6 #6 C5 #5 H6 4 1 1 5 0 150.221 0.148 0.000 0.000 0.300 C11 C6 #6 C1 #1 N1 4 1 2 40 0 58.047 0.000 0.000 0.000 0.000 C11 C6 #6 C5 #5 H5 4 1 1 5 0 -82.207 0.090 0.000 0.000 0.300 C11 C6 #6 C5 #5 H6 4 1 1 5 0 32.033 0.134 0.000 0.000 0.300 TOTAL TORSION STRAIN ENERGY = -2.1936 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 35.906 21.121 51.348 -30.226 13.618 1.167 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.950 1.610 2.684 -1.075 -1.269 4.075 0.067 C5 #5 C2 #2 2.903 1.935 3.124 -1.189 0.000 4.075 0.067 C6 #6 C3 #3 3.001 0.851 1.640 -0.788 6.072 3.938 0.068 C7 #7 C4 #4 3.827 -0.057 0.138 -0.194 12.645 4.053 0.067 C7 #7 C5 #5 4.332 -0.058 0.028 -0.086 0.000 4.053 0.067 C7 #7 C6 #6 3.873 -0.061 0.119 -0.180 16.814 4.053 0.067 C8 #8 C1 #1 4.338 -0.064 0.041 -0.105 -1.032 4.174 0.068 C8 #8 C2 #2 3.811 -0.034 0.211 -0.245 -1.686 4.174 0.068 C8 #8 C6 #6 3.873 -0.061 0.119 -0.180 12.201 4.053 0.067 C9 #9 C1 #1 3.417 0.262 0.759 -0.497 -1.307 4.174 0.068 C9 #9 C2 #2 3.148 0.978 1.820 -0.842 -2.036 4.174 0.068 C9 #9 C6 #6 3.142 0.655 1.352 -0.696 14.995 4.053 0.067 C9 #9 C7 #7 4.240 -0.066 0.052 -0.118 13.601 4.154 0.068 C10 #10 C2 #2 3.527 0.125 0.530 -0.405 -1.820 4.174 0.068 C10 #10 C3 #3 4.008 -0.067 0.077 -0.144 4.038 4.053 0.067 C10 #10 C4 #4 3.336 0.232 0.706 -0.474 10.508 4.053 0.067 C10 #10 C7 #7 4.736 -0.045 0.012 -0.057 12.193 4.154 0.068 C10 #10 C8 #8 4.610 -0.051 0.017 -0.068 9.087 4.154 0.068 C10 #10 C9 #9 3.221 0.662 1.367 -0.705 12.945 4.154 0.068 C11 #11 C2 #2 3.542 0.111 0.505 -0.394 -1.812 4.174 0.068 C11 #11 C3 #3 4.080 -0.067 0.061 -0.128 3.968 4.053 0.067 C11 #11 C4 #4 3.803 -0.053 0.149 -0.203 9.234 4.053 0.067 C11 #11 C7 #7 4.726 -0.046 0.013 -0.058 12.218 4.154 0.068 C11 #11 C9 #9 4.557 -0.054 0.020 -0.074 9.192 4.154 0.068 N1 #12 C3 #3 3.816 -0.068 0.096 -0.165 -8.013 3.914 0.070 N1 #12 C4 #4 4.322 -0.054 0.019 -0.073 -27.341 3.914 0.070 N1 #12 C5 #5 3.883 -0.070 0.077 -0.147 0.000 3.914 0.070 N1 #12 C7 #7 2.832 2.334 3.673 -1.340 -38.278 4.032 0.068 N1 #12 C9 #9 4.600 -0.045 0.012 -0.057 -22.950 4.032 0.068 N1 #12 C10 #10 3.003 1.165 2.086 -0.920 -26.217 4.032 0.068 N1 #12 C11 #11 2.958 1.408 2.421 -1.013 -26.608 4.032 0.068 N2 #13 C1 #1 3.490 0.070 0.430 -0.361 1.497 4.055 0.068 N2 #13 C3 #3 3.519 -0.016 0.263 -0.280 -5.373 3.914 0.070 N2 #13 N1 #12 3.582 -0.044 0.203 -0.247 45.842 3.890 0.072 N3 #14 C3 #3 3.437 0.024 0.350 -0.326 -5.500 3.914 0.070 N3 #14 C5 #5 3.441 0.021 0.344 -0.323 0.000 3.914 0.070 N3 #14 C9 #9 3.440 0.095 0.479 -0.384 -14.197 4.032 0.068 N4 #15 C1 #1 4.106 -0.067 0.058 -0.125 1.700 4.055 0.068 N4 #15 C2 #2 3.923 -0.065 0.103 -0.169 3.408 4.055 0.068 N4 #15 C3 #3 3.459 0.011 0.324 -0.313 -5.465 3.914 0.070 N4 #15 C5 #5 3.507 -0.011 0.274 -0.286 0.000 3.914 0.070 N4 #15 C6 #6 3.900 -0.070 0.073 -0.143 -25.205 3.914 0.070 N4 #15 C8 #8 3.432 0.102 0.491 -0.390 -14.228 4.032 0.068 N4 #15 C10 #10 3.568 0.008 0.311 -0.303 -18.257 4.032 0.068 N4 #15 N3 #14 4.345 -0.053 0.017 -0.070 23.449 3.890 0.072 N5 #16 C1 #1 3.507 0.057 0.407 -0.350 1.490 4.055 0.068 N5 #16 C2 #2 4.510 -0.051 0.017 -0.068 2.970 4.055 0.068 N5 #16 C4 #4 4.181 -0.061 0.030 -0.091 -17.491 3.914 0.070 N5 #16 C5 #5 3.464 0.008 0.318 -0.310 0.000 3.914 0.070 N5 #16 C9 #9 3.713 -0.042 0.192 -0.234 -17.556 4.032 0.068 N5 #16 C11 #11 3.429 0.105 0.497 -0.392 -14.241 4.032 0.068 N5 #16 N1 #12 3.797 -0.071 0.098 -0.169 43.276 3.890 0.072 N5 #16 N4 #15 3.720 -0.066 0.127 -0.193 27.336 3.890 0.072 N6 #17 C1 #1 3.462 0.092 0.472 -0.380 1.509 4.055 0.068 N6 #17 C2 #2 4.499 -0.051 0.018 -0.069 2.977 4.055 0.068 N6 #17 C5 #5 3.429 0.028 0.359 -0.331 0.000 3.914 0.070 N6 #17 C10 #10 3.450 0.087 0.464 -0.377 -14.158 4.032 0.068 N6 #17 N1 #12 3.701 -0.064 0.135 -0.200 44.382 3.890 0.072 N6 #17 N5 #16 4.329 -0.054 0.018 -0.072 23.534 3.890 0.072 H1 #18 C2 #2 2.619 0.342 0.684 -0.342 -2.732 3.403 0.031 H1 #18 C6 #6 3.448 -0.030 0.017 -0.047 15.329 3.276 0.033 H1 #18 C7 #7 2.490 0.625 1.084 -0.459 25.730 3.384 0.032 H2 #19 C2 #2 3.282 -0.030 0.050 -0.079 -2.189 3.403 0.031 H2 #19 C6 #6 2.692 0.119 0.356 -0.237 19.556 3.276 0.033 H2 #19 C10 #10 3.050 -0.009 0.115 -0.124 15.301 3.384 0.032 H2 #19 C11 #11 2.650 0.266 0.575 -0.308 17.570 3.384 0.032 H3 #20 C1 #1 3.089 0.106 0.292 -0.187 0.000 3.793 0.025 H3 #20 C5 #5 2.855 0.192 0.445 -0.252 0.000 3.599 0.028 H3 #20 C6 #6 3.491 -0.027 0.041 -0.068 0.000 3.599 0.028 H3 #20 C7 #7 2.883 0.292 0.574 -0.282 0.000 3.763 0.025 H3 #20 C8 #8 2.583 1.091 1.659 -0.568 0.000 3.763 0.025 H3 #20 C9 #9 3.406 -0.009 0.087 -0.096 0.000 3.763 0.025 H3 #20 N2 #13 3.789 -0.026 0.013 -0.040 0.000 3.563 0.030 H3 #20 N3 #14 3.330 -0.023 0.070 -0.092 0.000 3.563 0.030 H4 #21 C1 #1 3.345 0.005 0.117 -0.111 0.000 3.793 0.025 H4 #21 C5 #5 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H4 #21 C7 #7 2.604 1.002 1.542 -0.540 0.000 3.763 0.025 H4 #21 C8 #8 2.774 0.487 0.848 -0.361 0.000 3.763 0.025 H4 #21 C9 #9 2.621 0.934 1.451 -0.517 0.000 3.763 0.025 H4 #21 N2 #13 3.401 -0.027 0.054 -0.081 0.000 3.563 0.030 H4 #21 N3 #14 3.620 -0.029 0.024 -0.054 0.000 3.563 0.030 H4 #21 N4 #15 3.397 -0.027 0.054 -0.081 0.000 3.563 0.030 H5 #22 C1 #1 3.528 -0.018 0.061 -0.079 0.000 3.793 0.025 H5 #22 C2 #2 3.941 -0.023 0.015 -0.038 0.000 3.793 0.025 H5 #22 C3 #3 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H5 #22 C8 #8 2.723 0.610 1.016 -0.406 0.000 3.763 0.025 H5 #22 C9 #9 2.746 0.550 0.935 -0.385 0.000 3.763 0.025 H5 #22 C10 #10 2.563 1.182 1.779 -0.597 0.000 3.763 0.025 H5 #22 C11 #11 2.881 0.295 0.578 -0.283 0.000 3.763 0.025 H5 #22 N3 #14 3.537 -0.030 0.033 -0.062 0.000 3.563 0.030 H5 #22 N4 #15 3.583 -0.030 0.028 -0.057 0.000 3.563 0.030 H5 #22 N5 #16 3.285 -0.019 0.082 -0.101 0.000 3.563 0.030 H5 #22 N6 #17 3.751 -0.027 0.015 -0.042 0.000 3.563 0.030 H6 #23 C1 #1 3.076 0.114 0.306 -0.192 0.000 3.793 0.025 H6 #23 C2 #2 3.251 0.029 0.163 -0.134 0.000 3.793 0.025 H6 #23 C3 #3 2.761 0.321 0.634 -0.313 0.000 3.599 0.028 H6 #23 C8 #8 2.591 1.057 1.614 -0.557 0.000 3.763 0.025 H6 #23 C9 #9 3.417 -0.010 0.084 -0.094 0.000 3.763 0.025 H6 #23 C10 #10 3.369 -0.004 0.099 -0.103 0.000 3.763 0.025 H6 #23 C11 #11 2.468 1.707 2.465 -0.758 0.000 3.763 0.025 H6 #23 N3 #14 3.353 -0.024 0.064 -0.088 0.000 3.563 0.030 H6 #23 N6 #17 3.177 -0.002 0.124 -0.126 0.000 3.563 0.030 H6 #23 H3 #20 2.665 -0.004 0.083 -0.087 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-PHENYLTHIAZOLE-2(3H)-THIONE 981051413 New Structure Name/Conformational Index: FIKZOO10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 11 PI PAIR ON SP2-N 10 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C=C C8 #8 C=C C9 #9 C=SN N1 #10 NC=S S1 #11 S S2 #12 S=C H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HNCS OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 2 C8 #8 2 C9 #9 3 N1 #10 10 S1 #11 15 S2 #12 16 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N1 #10 0.000 S1 #11 0.000 S2 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.028 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.081 C8 #8 -0.049 C9 #9 0.581 N1 #10 -0.539 S1 #11 -0.242 S2 #12 -0.380 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 11.54803 Bond Stretching 1.80205 Angle Bending 8.49993 Out-of-Plane Bending -0.00182 Stretch-Bend -0.62829 Bond Torsion Rotatable Bonds 4.04204 Ring Bonds 0.04646 Total Torsion 4.08850 Nonbonded vdW Repulsion 31.69856 vdW Attraction -16.39867 Net vdW 15.29989 Electrostatic -17.51223 RMS gradient = 2.86E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.403 1.374 0.029 0.311 5.573 C1 #1 C6 #6 37 37 0 1.402 1.374 0.028 0.305 5.573 C1 #1 C7 #7 37 2 1 1.465 1.449 0.016 0.091 5.007 C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.205 5.573 C2 #2 H1 #13 37 5 0 1.088 1.084 0.004 0.006 5.306 C3 #3 C4 #4 37 37 0 1.393 1.374 0.019 0.140 5.573 C3 #3 H2 #14 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #4 C5 #5 37 37 0 1.393 1.374 0.019 0.142 5.573 C4 #4 H3 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.208 5.573 C5 #5 H4 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #6 H5 #17 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #7 C8 #8 2 2 0 1.341 1.333 0.008 0.045 9.505 C7 #7 N1 #10 2 10 0 1.374 1.362 0.012 0.067 6.329 C8 #8 S1 #11 2 15 0 1.743 1.720 0.023 0.138 3.896 C8 #8 H6 #18 2 5 0 1.081 1.083 -0.002 0.001 5.170 C9 #9 N1 #10 3 10 0 1.375 1.369 0.006 0.016 5.829 C9 #9 S1 #11 3 15 0 1.763 1.748 0.015 0.054 3.536 C9 #9 S2 #12 3 16 0 1.653 1.665 -0.012 0.050 4.735 N1 #10 H7 #19 10 28 0 1.011 1.015 -0.004 0.007 6.663 TOTAL BOND STRAIN ENERGY = 1.8021 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.690 119.977 -1.287 0.025 0.669 C2 C1 #1 C7 37 37 2 1 120.438 119.695 0.743 0.009 0.712 C6 C1 #1 C7 37 37 2 1 120.869 119.695 1.174 0.021 0.712 C1 C2 #2 C3 37 37 37 0 120.646 119.977 0.669 0.007 0.669 C1 C2 #2 H1 37 37 5 0 120.578 120.571 0.007 0.000 0.563 C3 C2 #2 H1 37 37 5 0 118.767 120.571 -1.804 0.041 0.563 C2 C3 #3 C4 37 37 37 0 120.050 119.977 0.073 0.000 0.669 C2 C3 #3 H2 37 37 5 0 119.985 120.571 -0.586 0.004 0.563 C4 C3 #3 H2 37 37 5 0 119.965 120.571 -0.606 0.005 0.563 C3 C4 #4 C5 37 37 37 0 119.920 119.977 -0.057 0.000 0.669 C3 C4 #4 H3 37 37 5 0 120.048 120.571 -0.523 0.003 0.563 C5 C4 #4 H3 37 37 5 0 120.032 120.571 -0.539 0.004 0.563 C4 C5 #5 C6 37 37 37 0 120.073 119.977 0.096 0.000 0.669 C4 C5 #5 H4 37 37 5 0 119.968 120.571 -0.603 0.005 0.563 C6 C5 #5 H4 37 37 5 0 119.959 120.571 -0.612 0.005 0.563 C1 C6 #6 C5 37 37 37 0 120.621 119.977 0.644 0.006 0.669 C1 C6 #6 H5 37 37 5 0 120.646 120.571 0.075 0.000 0.563 C5 C6 #6 H5 37 37 5 0 118.728 120.571 -1.843 0.042 0.563 C1 C7 #7 C8 37 2 2 1 125.936 117.508 8.428 0.876 0.598 C1 C7 #7 N1 37 2 10 1 121.015 117.139 3.876 0.327 1.021 C8 C7 #7 N1 2 2 10 0 113.047 120.828 -7.781 1.403 1.003 C7 C8 #8 S1 2 2 15 0 111.653 121.553 -9.900 2.139 0.931 C7 C8 #8 H6 2 2 5 0 126.118 121.004 5.114 0.296 0.535 S1 C8 #8 H6 15 2 5 0 122.226 119.562 2.664 0.083 0.546 N1 C9 #9 S1 10 3 15 0 107.890 112.206 -4.316 0.491 1.167 N1 C9 #9 S2 10 3 16 0 124.615 123.150 1.465 0.047 1.005 S1 C9 #9 S2 15 3 16 0 127.495 124.329 3.166 0.211 0.981 C7 N1 #10 C9 2 10 3 0 116.161 120.703 -4.542 0.467 1.000 C7 N1 #10 H7 2 10 28 0 122.714 118.553 4.161 0.235 0.638 C9 N1 #10 H7 3 10 28 0 121.088 120.277 0.811 0.008 0.575 C8 S1 #11 C9 2 15 3 0 91.248 98.813 -7.565 1.741 1.318 TOTAL ANGLE STRAIN ENERGY = 8.4999 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.690 -1.287 0.029 0.038 -0.411 C6 C1 #1 C2 37 37 37 0 118.690 -1.287 0.028 0.038 -0.411 C2 C1 #1 C7 37 37 2 1 120.438 0.743 0.029 0.013 0.235 C7 C1 #1 C2 2 37 37 1 120.438 0.743 0.016 0.010 0.321 C6 C1 #1 C7 37 37 2 1 120.869 1.174 0.028 0.020 0.235 C7 C1 #1 C6 2 37 37 1 120.869 1.174 0.016 0.015 0.321 C1 C2 #2 C3 37 37 37 0 120.646 0.669 0.029 -0.020 -0.411 C3 C2 #2 C1 37 37 37 0 120.646 0.669 0.023 -0.016 -0.411 C1 C2 #2 H1 37 37 5 0 120.578 0.007 0.029 0.000 0.250 H1 C2 #2 C1 5 37 37 0 120.578 0.007 0.004 0.000 0.279 C3 C2 #2 H1 37 37 5 0 118.767 -1.804 0.023 -0.026 0.250 H1 C2 #2 C3 5 37 37 0 118.767 -1.804 0.004 -0.005 0.279 C2 C3 #3 C4 37 37 37 0 120.050 0.073 0.023 -0.002 -0.411 C4 C3 #3 C2 37 37 37 0 120.050 0.073 0.019 -0.001 -0.411 C2 C3 #3 H2 37 37 5 0 119.985 -0.586 0.023 -0.009 0.250 H2 C3 #3 C2 5 37 37 0 119.985 -0.586 0.003 -0.001 0.279 C4 C3 #3 H2 37 37 5 0 119.965 -0.606 0.019 -0.007 0.250 H2 C3 #3 C4 5 37 37 0 119.965 -0.606 0.003 -0.001 0.279 C3 C4 #4 C5 37 37 37 0 119.920 -0.057 0.019 0.001 -0.411 C5 C4 #4 C3 37 37 37 0 119.920 -0.057 0.019 0.001 -0.411 C3 C4 #4 H3 37 37 5 0 120.048 -0.523 0.019 -0.006 0.250 H3 C4 #4 C3 5 37 37 0 120.048 -0.523 0.003 -0.001 0.279 C5 C4 #4 H3 37 37 5 0 120.032 -0.539 0.019 -0.006 0.250 H3 C4 #4 C5 5 37 37 0 120.032 -0.539 0.003 -0.001 0.279 C4 C5 #5 C6 37 37 37 0 120.073 0.096 0.019 -0.002 -0.411 C6 C5 #5 C4 37 37 37 0 120.073 0.096 0.023 -0.002 -0.411 C4 C5 #5 H4 37 37 5 0 119.968 -0.603 0.019 -0.007 0.250 H4 C5 #5 C4 5 37 37 0 119.968 -0.603 0.003 -0.001 0.279 C6 C5 #5 H4 37 37 5 0 119.959 -0.612 0.023 -0.009 0.250 H4 C5 #5 C6 5 37 37 0 119.959 -0.612 0.003 -0.001 0.279 C1 C6 #6 C5 37 37 37 0 120.621 0.644 0.028 -0.019 -0.411 C5 C6 #6 C1 37 37 37 0 120.621 0.644 0.023 -0.015 -0.411 C1 C6 #6 H5 37 37 5 0 120.646 0.075 0.028 0.001 0.250 H5 C6 #6 C1 5 37 37 0 120.646 0.075 0.004 0.000 0.279 C5 C6 #6 H5 37 37 5 0 118.728 -1.843 0.023 -0.027 0.250 H5 C6 #6 C5 5 37 37 0 118.728 -1.843 0.004 -0.005 0.279 C1 C7 #7 C8 37 2 2 2 125.936 8.428 0.016 0.059 0.172 C8 C7 #7 C1 2 2 37 2 125.936 8.428 0.008 0.025 0.143 C1 C7 #7 N1 37 2 10 2 121.015 3.876 0.016 0.047 0.300 N1 C7 #7 C1 10 2 37 2 121.015 3.876 0.012 0.036 0.300 C8 C7 #7 N1 2 2 10 0 113.047 -7.781 0.008 -0.048 0.300 N1 C7 #7 C8 10 2 2 0 113.047 -7.781 0.012 -0.072 0.300 C7 C8 #8 S1 2 2 15 0 111.653 -9.900 0.008 -0.061 0.300 S1 C8 #8 C7 15 2 2 0 111.653 -9.900 0.023 -0.283 0.500 C7 C8 #8 H6 2 2 5 0 126.118 5.114 0.008 0.022 0.207 H6 C8 #8 C7 5 2 2 0 126.118 5.114 -0.002 -0.004 0.157 S1 C8 #8 H6 15 2 5 0 122.226 2.664 0.023 0.053 0.350 H6 C8 #8 S1 5 2 15 0 122.226 2.664 -0.002 -0.001 0.050 N1 C9 #9 S1 10 3 15 0 107.890 -4.316 0.006 -0.020 0.300 S1 C9 #9 N1 15 3 10 0 107.890 -4.316 0.015 -0.080 0.500 N1 C9 #9 S2 10 3 16 0 124.615 1.465 0.006 0.007 0.300 S2 C9 #9 N1 16 3 10 0 124.615 1.465 -0.012 -0.022 0.500 S1 C9 #9 S2 15 3 16 0 127.495 3.166 0.015 0.059 0.500 S2 C9 #9 S1 16 3 15 0 127.495 3.166 -0.012 -0.048 0.500 C7 N1 #10 C9 2 10 3 0 116.161 -4.542 0.012 -0.042 0.300 C9 N1 #10 C7 3 10 2 0 116.161 -4.542 0.006 -0.021 0.300 C7 N1 #10 H7 2 10 28 0 122.714 4.161 0.012 0.039 0.300 H7 N1 #10 C7 28 10 2 0 122.714 4.161 -0.004 -0.004 0.100 C9 N1 #10 H7 3 10 28 0 121.088 0.811 0.006 0.002 0.137 H7 N1 #10 C9 28 10 3 0 121.088 0.811 -0.004 -0.001 0.066 C8 S1 #11 C9 2 15 3 0 91.248 -7.565 0.023 -0.130 0.300 C9 S1 #11 C8 3 15 2 0 91.248 -7.565 0.015 -0.084 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6283 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #7 37 37 37 2 0.630 0.000 0.031 C2 C1 C7 C6 #6 37 37 2 37 -0.641 0.000 0.031 C6 C1 C7 C2 #2 37 37 2 37 0.644 0.000 0.031 C1 C2 C3 H1 #13 37 37 37 5 0.946 0.000 0.015 C1 C2 H1 C3 #3 37 37 5 37 -0.946 0.000 0.015 C3 C2 H1 C1 #1 37 37 5 37 0.929 0.000 0.015 C2 C3 C4 H2 #14 37 37 37 5 0.186 0.000 0.015 C2 C3 H2 C4 #4 37 37 5 37 -0.186 0.000 0.015 C4 C3 H2 C2 #2 37 37 5 37 0.186 0.000 0.015 C3 C4 C5 H3 #15 37 37 37 5 0.000 0.000 0.015 C3 C4 H3 C5 #5 37 37 5 37 0.000 0.000 0.015 C5 C4 H3 C3 #3 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H4 #16 37 37 37 5 -0.176 0.000 0.015 C4 C5 H4 C6 #6 37 37 5 37 0.175 0.000 0.015 C6 C5 H4 C4 #4 37 37 5 37 -0.175 0.000 0.015 C1 C6 C5 H5 #17 37 37 37 5 0.699 0.000 0.015 C1 C6 H5 C5 #5 37 37 5 37 -0.699 0.000 0.015 C5 C6 H5 C1 #1 37 37 5 37 0.686 0.000 0.015 C1 C7 C8 N1 #10 37 2 2 10 -0.501 0.000 0.020 C1 C7 N1 C8 #8 37 2 10 2 0.473 0.000 0.020 C8 C7 N1 C1 #1 2 2 10 37 -0.441 0.000 0.020 C7 C8 S1 H6 #18 2 2 15 5 0.536 0.000 0.020 C7 C8 H6 S1 #11 2 2 5 15 -0.617 0.000 0.020 S1 C8 H6 C7 #7 15 2 5 2 0.589 0.000 0.020 N1 C9 S1 S2 #12 10 3 15 16 0.098 0.000 0.130 N1 C9 S2 S1 #11 10 3 16 15 -0.113 0.000 0.130 S1 C9 S2 N1 #10 15 3 16 10 0.117 0.000 0.130 C7 N1 C9 H7 #19 2 10 3 28 1.860 -0.002 -0.020 C7 N1 H7 C9 #9 2 10 28 3 -1.984 -0.002 -0.020 C9 N1 H7 C7 #7 3 10 28 2 1.949 -0.002 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0018 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.177 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H2 37 37 37 5 0 -179.609 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.037 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H4 37 37 37 5 0 -179.834 0.000 0.000 7.000 0.000 C1 C7 #7 C8 #8 S1 37 2 2 15 0 179.648 0.000 0.000 12.000 0.000 C1 C7 #7 C8 #8 H6 37 2 2 5 0 0.312 0.000 0.000 12.000 0.000 C1 C7 #7 N1 #10 C9 37 2 10 3 2 -179.948 0.000 0.000 6.000 0.000 C1 C7 #7 N1 #10 H7 37 2 10 28 2 2.263 0.009 0.000 6.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 0.178 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 H5 37 37 37 5 0 -179.009 0.002 0.000 7.000 0.000 C2 C1 #1 C7 #7 C8 37 37 2 2 1 -134.463 1.160 0.000 1.542 0.434 C2 C1 #1 C7 #7 N1 37 37 2 10 1 44.953 0.998 0.000 2.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.030 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H3 37 37 37 5 0 179.982 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -0.248 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C7 37 37 37 2 0 -179.518 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.039 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H4 37 37 37 5 0 179.758 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.097 0.002 0.000 7.000 0.000 C4 C5 #5 C6 #6 H5 37 37 37 5 0 179.166 0.001 0.000 7.000 0.000 C5 C4 #4 C3 #3 H2 37 37 37 5 0 179.755 0.000 0.000 7.000 0.000 C5 C6 #6 C1 #1 C7 37 37 37 2 0 179.445 0.001 0.000 7.000 0.000 C6 C1 #1 C2 #2 H1 37 37 37 5 0 -179.149 0.002 0.000 7.000 0.000 C6 C1 #1 C7 #7 C8 37 37 2 2 1 46.284 0.859 0.000 1.542 0.434 C6 C1 #1 C7 #7 N1 37 37 2 10 1 -134.301 1.024 0.000 2.000 0.000 C6 C5 #5 C4 #4 H3 37 37 37 5 0 179.948 0.000 0.000 7.000 0.000 C7 C1 #1 C2 #2 H1 2 37 37 5 0 1.581 0.005 0.000 7.000 0.000 C7 C1 #1 C6 #6 H5 2 37 37 5 0 0.257 0.000 0.000 7.000 0.000 C7 C8 #8 S1 #11 C9 2 2 15 3 0 0.071 0.000 0.000 1.423 0.000 C7 N1 #10 C9 #9 S1 2 10 3 15 0 0.492 0.000 0.000 6.000 0.000 C7 N1 #10 C9 #9 S2 2 10 3 16 0 -179.389 0.001 0.000 6.000 0.000 C8 C7 #7 N1 #10 C9 2 2 10 3 0 -0.462 0.000 0.000 6.000 0.000 C8 C7 #7 N1 #10 H7 2 2 10 28 0 -178.252 0.006 0.000 6.000 0.000 C8 S1 #11 C9 #9 N1 2 15 3 10 0 -0.307 0.000 0.000 1.423 0.000 C8 S1 #11 C9 #9 S2 2 15 3 16 0 179.569 0.000 0.000 1.423 0.000 C9 S1 #11 C8 #8 H6 3 15 2 5 0 179.438 0.000 0.000 1.423 0.000 N1 C7 #7 C8 #8 S1 10 2 2 15 0 0.193 0.000 0.000 12.000 0.000 N1 C7 #7 C8 #8 H6 10 2 2 5 0 -179.144 0.003 0.000 12.000 0.000 S1 C9 #9 N1 #10 H7 15 3 10 28 0 178.320 0.005 0.000 6.000 0.000 S2 C9 #9 N1 #10 H7 16 3 10 28 0 -1.561 0.004 0.000 6.000 0.000 H1 C2 #2 C3 #3 H2 5 37 37 5 0 -0.688 0.001 0.000 7.000 0.000 H2 C3 #3 C4 #4 H3 5 37 37 5 0 -0.232 0.000 0.000 7.000 0.000 H3 C4 #4 C5 #5 H4 5 37 37 5 0 -0.254 0.000 0.000 7.000 0.000 H4 C5 #5 C6 #6 H5 5 37 37 5 0 -0.631 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.0885 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 1.830 15.300 31.699 -16.399 -17.512 4.042 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.810 3.760 5.550 -1.790 -0.371 4.193 0.068 C5 #5 C2 #2 2.788 4.060 5.943 -1.882 1.975 4.193 0.068 C6 #6 C3 #3 2.788 4.052 5.932 -1.880 1.974 4.193 0.068 C7 #7 C3 #3 3.774 -0.017 0.252 -0.270 -0.788 4.193 0.068 C7 #7 C4 #4 4.275 -0.067 0.053 -0.120 -0.928 4.193 0.068 C7 #7 C5 #5 3.777 -0.018 0.250 -0.268 -0.787 4.193 0.068 C8 #8 C2 #2 3.641 0.047 0.386 -0.340 0.496 4.193 0.068 C8 #8 C3 #3 4.850 -0.042 0.010 -0.052 0.498 4.193 0.068 C8 #8 C5 #5 4.463 -0.060 0.030 -0.090 0.541 4.193 0.068 C8 #8 C6 #6 3.107 1.235 2.179 -0.944 0.580 4.193 0.068 C9 #9 C1 #1 3.699 -0.022 0.238 -0.260 1.096 4.095 0.067 C9 #9 C2 #2 4.344 -0.060 0.031 -0.091 -6.587 4.095 0.067 N1 #10 C2 #2 3.025 1.135 2.040 -0.905 6.549 4.055 0.068 N1 #10 C3 #3 4.376 -0.057 0.025 -0.082 6.066 4.055 0.068 N1 #10 C6 #6 3.631 -0.010 0.269 -0.279 5.470 4.055 0.068 S1 #11 C1 #1 3.995 -0.099 0.323 -0.423 -0.423 4.286 0.134 S1 #11 C2 #2 4.962 -0.082 0.020 -0.102 2.405 4.286 0.134 S1 #11 C6 #6 4.746 -0.101 0.035 -0.137 2.513 4.286 0.134 S2 #12 C1 #1 5.155 -0.079 0.019 -0.099 -0.689 4.459 0.128 S2 #12 C7 #7 3.906 0.052 0.658 -0.606 -1.928 4.459 0.128 S2 #12 C8 #8 4.148 -0.092 0.318 -0.410 1.105 4.459 0.128 H1 #13 C4 #4 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H1 #13 C5 #5 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H1 #13 C6 #6 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H1 #13 C7 #7 2.718 0.669 1.092 -0.423 1.088 3.793 0.025 H1 #13 C8 #8 3.877 -0.024 0.019 -0.043 -0.622 3.793 0.025 H1 #13 N1 #10 2.838 0.191 0.451 -0.260 -9.297 3.563 0.030 H2 #14 C1 #1 3.416 -0.007 0.091 -0.097 0.306 3.793 0.025 H2 #14 C5 #5 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H2 #14 C6 #6 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H2 #14 H1 #13 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H3 #15 C1 #1 3.897 -0.024 0.017 -0.041 0.358 3.793 0.025 H3 #15 C2 #2 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #15 C6 #6 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #15 H2 #14 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H4 #16 C1 #1 3.415 -0.006 0.091 -0.097 0.306 3.793 0.025 H4 #16 C2 #2 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H4 #16 C3 #3 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H4 #16 H3 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H5 #17 C2 #2 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025 H5 #17 C3 #3 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H5 #17 C4 #4 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H5 #17 C7 #7 2.728 0.643 1.057 -0.414 1.084 3.793 0.025 H5 #17 C8 #8 2.937 0.246 0.504 -0.258 -0.817 3.793 0.025 H5 #17 H4 #16 2.463 0.063 0.209 -0.146 2.230 2.970 0.022 H6 #18 C1 #1 2.856 0.364 0.673 -0.309 0.365 3.793 0.025 H6 #18 C2 #2 4.053 -0.021 0.010 -0.032 -1.821 3.793 0.025 H6 #18 C6 #6 3.061 0.125 0.322 -0.198 -2.401 3.793 0.025 H6 #18 C9 #9 3.567 -0.027 0.035 -0.062 6.000 3.633 0.027 H6 #18 N1 #10 3.302 -0.020 0.077 -0.098 -6.007 3.563 0.030 H6 #18 H5 #17 2.710 -0.011 0.068 -0.078 2.707 2.970 0.022 H7 #19 C1 #1 2.706 0.206 0.483 -0.277 0.949 3.403 0.031 H7 #19 C2 #2 2.870 0.061 0.251 -0.190 -6.312 3.403 0.031 H7 #19 C8 #8 3.214 -0.026 0.065 -0.091 -1.383 3.403 0.031 H7 #19 S2 #12 2.879 -0.028 0.032 -0.060 -11.954 2.912 0.028 H7 #19 H1 #13 2.543 -0.010 0.068 -0.078 7.107 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-CYANO-2-METHYL-(3,4'-BIPYRIDIN)-6(1H)-ONE (INOTROPIC CARD 981051413 New Structure Name/Conformational Index: FILGEM RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 13 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 C=ON C4 #4 C=C C5 #5 C=C C6 #6 CR C7 #7 CSP C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB N1 #13 NC=O N2 #14 NSP N3 #15 NPYD O1 #16 O=CN H1 #17 HNCO H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 3 C4 #4 2 C5 #5 2 C6 #6 1 C7 #7 4 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 N1 #13 10 N2 #14 42 N3 #15 38 O1 #16 7 H1 #17 28 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 O1 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.028 C2 #2 -0.029 C3 #3 0.616 C4 #4 0.079 C5 #5 -0.150 C6 #6 0.138 C7 #7 0.492 C8 #8 0.028 C9 #9 -0.150 C10 #10 0.160 C11 #11 0.160 C12 #12 -0.150 N1 #13 -0.539 N2 #14 -0.557 N3 #15 -0.620 O1 #16 -0.570 H1 #17 0.370 H2 #18 0.150 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 17.37941 Bond Stretching 2.07373 Angle Bending 4.30326 Out-of-Plane Bending 0.00229 Stretch-Bend 0.33021 Bond Torsion Rotatable Bonds 5.56889 Ring Bonds 2.43412 Total Torsion 8.00301 Nonbonded vdW Repulsion 56.89322 vdW Attraction -27.82818 Net vdW 29.06504 Electrostatic -26.39812 RMS gradient = 3.21E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.353 1.333 0.020 0.271 9.505 C1 #1 C5 #5 2 2 1 1.459 1.430 0.029 0.309 5.310 C1 #1 C8 #8 2 37 1 1.475 1.449 0.026 0.226 5.007 C2 #2 C6 #6 2 1 0 1.506 1.482 0.024 0.183 4.539 C2 #2 N1 #13 2 10 0 1.382 1.362 0.020 0.178 6.329 C3 #3 C4 #4 3 2 1 1.486 1.468 0.018 0.098 4.565 C3 #3 N1 #13 3 10 0 1.375 1.369 0.006 0.015 5.829 C3 #3 O1 #16 3 7 0 1.226 1.222 0.004 0.013 12.950 C4 #4 C5 #5 2 2 0 1.344 1.333 0.011 0.080 9.505 C4 #4 C7 #7 2 4 1 1.418 1.415 0.003 0.004 5.657 C5 #5 H2 #18 2 5 0 1.088 1.083 0.005 0.011 5.170 C6 #6 H3 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #6 H4 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #6 H5 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #7 N2 #14 4 42 0 1.161 1.160 0.001 0.001 16.582 C8 #8 C9 #9 37 37 0 1.396 1.374 0.022 0.179 5.573 C8 #8 C12 #12 37 37 0 1.396 1.374 0.022 0.181 5.573 C9 #9 C10 #10 37 37 0 1.384 1.374 0.010 0.042 5.573 C9 #9 H6 #22 37 5 0 1.085 1.084 0.001 0.000 5.306 C10 #10 N3 #15 37 38 0 1.350 1.333 0.017 0.116 5.737 C10 #10 H7 #23 37 5 0 1.086 1.084 0.002 0.002 5.306 C11 #11 C12 #12 37 37 0 1.384 1.374 0.010 0.042 5.573 C11 #11 N3 #15 37 38 0 1.350 1.333 0.017 0.116 5.737 C11 #11 H8 #24 37 5 0 1.087 1.084 0.003 0.002 5.306 C12 #12 H9 #25 37 5 0 1.085 1.084 0.001 0.000 5.306 N1 #13 H1 #17 10 28 0 1.014 1.015 -0.001 0.000 6.663 TOTAL BOND STRAIN ENERGY = 2.0737 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C5 2 2 2 1 118.712 121.550 -2.838 0.134 0.747 C2 C1 #1 C8 2 2 37 1 121.034 117.508 3.526 0.159 0.598 C5 C1 #1 C8 2 2 37 2 120.254 124.229 -3.975 0.291 0.817 C1 C2 #2 C6 2 2 1 0 126.321 122.141 4.180 0.250 0.672 C1 C2 #2 N1 2 2 10 0 119.121 120.828 -1.707 0.065 1.003 C6 C2 #2 N1 1 2 10 0 114.558 116.707 -2.149 0.104 1.015 C4 C3 #3 N1 2 3 10 1 115.948 111.721 4.227 0.396 1.042 C4 C3 #3 O1 2 3 7 1 122.819 122.623 0.196 0.001 0.936 N1 C3 #3 O1 10 3 7 0 121.234 127.152 -5.918 0.725 0.907 C3 C4 #4 C5 3 2 2 1 118.447 111.297 7.150 0.580 0.545 C3 C4 #4 C7 3 2 4 2 119.742 119.739 0.003 0.000 0.878 C5 C4 #4 C7 2 2 4 1 121.811 121.053 0.758 0.011 0.902 C1 C5 #5 C4 2 2 2 1 122.471 121.550 0.921 0.014 0.747 C1 C5 #5 H2 2 2 5 1 117.019 118.442 -1.423 0.021 0.463 C4 C5 #5 H2 2 2 5 0 120.510 121.004 -0.494 0.003 0.535 C2 C6 #6 H3 2 1 5 0 110.043 110.292 -0.249 0.001 0.632 C2 C6 #6 H4 2 1 5 0 113.667 110.292 3.375 0.154 0.632 C2 C6 #6 H5 2 1 5 0 110.044 110.292 -0.248 0.001 0.632 H3 C6 #6 H4 5 1 5 0 107.331 108.836 -1.505 0.026 0.516 H3 C6 #6 H5 5 1 5 0 108.240 108.836 -0.596 0.004 0.516 H4 C6 #6 H5 5 1 5 0 107.329 108.836 -1.507 0.026 0.516 C4 C7 #7 N2 2 4 42 1 176.765 180.000 -3.235 0.109 0.474 C1 C8 #8 C9 2 37 37 1 120.370 119.695 0.675 0.007 0.712 C1 C8 #8 C12 2 37 37 1 120.367 119.695 0.672 0.007 0.712 C9 C8 #8 C12 37 37 37 0 119.253 119.977 -0.724 0.008 0.669 C8 C9 #9 C10 37 37 37 0 118.168 119.977 -1.809 0.049 0.669 C8 C9 #9 H6 37 37 5 0 121.655 120.571 1.084 0.014 0.563 C10 C9 #9 H6 37 37 5 0 120.176 120.571 -0.395 0.002 0.563 C9 C10 #10 N3 37 37 38 0 123.728 126.139 -2.411 0.077 0.596 C9 C10 #10 H7 37 37 5 0 121.069 120.571 0.498 0.003 0.563 N3 C10 #10 H7 38 37 5 0 115.203 115.588 -0.385 0.002 0.693 C12 C11 #11 N3 37 37 38 0 123.730 126.139 -2.409 0.077 0.596 C12 C11 #11 H8 37 37 5 0 121.071 120.571 0.500 0.003 0.563 N3 C11 #11 H8 38 37 5 0 115.199 115.588 -0.389 0.002 0.693 C8 C12 #12 C11 37 37 37 0 118.165 119.977 -1.812 0.049 0.669 C8 C12 #12 H9 37 37 5 0 121.652 120.571 1.081 0.014 0.563 C11 C12 #12 H9 37 37 5 0 120.183 120.571 -0.388 0.002 0.563 C2 N1 #13 C3 2 10 3 0 125.301 120.703 4.598 0.449 1.000 C2 N1 #13 H1 2 10 28 0 119.840 118.553 1.287 0.023 0.638 C3 N1 #13 H1 3 10 28 0 114.859 120.277 -5.418 0.384 0.575 C10 N3 #15 C11 37 38 37 0 116.953 115.406 1.547 0.056 1.085 TOTAL ANGLE STRAIN ENERGY = 4.3033 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C5 2 2 2 1 118.712 -2.838 0.020 -0.032 0.219 C5 C1 #1 C2 2 2 2 1 118.712 -2.838 0.029 -0.052 0.250 C2 C1 #1 C8 2 2 37 2 121.034 3.526 0.020 0.026 0.143 C8 C1 #1 C2 37 2 2 2 121.034 3.526 0.026 0.039 0.172 C5 C1 #1 C8 2 2 37 3 120.254 -3.975 0.029 -0.088 0.300 C8 C1 #1 C5 37 2 2 3 120.254 -3.975 0.026 -0.077 0.300 C1 C2 #2 C6 2 2 1 0 126.321 4.180 0.020 0.044 0.207 C6 C2 #2 C1 1 2 2 0 126.321 4.180 0.024 0.052 0.203 C1 C2 #2 N1 2 2 10 0 119.121 -1.707 0.020 -0.026 0.300 N1 C2 #2 C1 10 2 2 0 119.121 -1.707 0.020 -0.026 0.300 C6 C2 #2 N1 1 2 10 0 114.558 -2.149 0.024 -0.039 0.300 N1 C2 #2 C6 10 2 1 0 114.558 -2.149 0.020 -0.033 0.300 C4 C3 #3 N1 2 3 10 1 115.948 4.227 0.018 0.056 0.298 N1 C3 #3 C4 10 3 2 1 115.948 4.227 0.006 0.039 0.600 C4 C3 #3 O1 2 3 7 1 122.819 0.196 0.018 0.002 0.214 O1 C3 #3 C4 7 3 2 1 122.819 0.196 0.004 0.001 0.794 N1 C3 #3 O1 10 3 7 0 121.234 -5.918 0.006 -0.032 0.353 O1 C3 #3 N1 7 3 10 0 121.234 -5.918 0.004 -0.042 0.771 C3 C4 #4 C5 3 2 2 2 118.447 7.150 0.018 0.035 0.112 C5 C4 #4 C3 2 2 3 2 118.447 7.150 0.011 0.030 0.155 C3 C4 #4 C7 3 2 4 3 119.742 0.003 0.018 0.000 0.300 C7 C4 #4 C3 4 2 3 3 119.742 0.003 0.003 0.000 0.300 C5 C4 #4 C7 2 2 4 2 121.811 0.758 0.011 0.006 0.300 C7 C4 #4 C5 4 2 2 2 121.811 0.758 0.003 0.002 0.300 C1 C5 #5 C4 2 2 2 1 122.471 0.921 0.029 0.017 0.250 C4 C5 #5 C1 2 2 2 1 122.471 0.921 0.011 0.006 0.219 C1 C5 #5 H2 2 2 5 1 117.019 -1.423 0.029 -0.028 0.267 H2 C5 #5 C1 5 2 2 1 117.019 -1.423 0.005 -0.003 0.159 C4 C5 #5 H2 2 2 5 0 120.510 -0.494 0.011 -0.003 0.207 H2 C5 #5 C4 5 2 2 0 120.510 -0.494 0.005 -0.001 0.157 C2 C6 #6 H3 2 1 5 0 110.043 -0.249 0.024 -0.004 0.234 H3 C6 #6 C2 5 1 2 0 110.043 -0.249 0.003 0.000 0.088 C2 C6 #6 H4 2 1 5 0 113.667 3.375 0.024 0.048 0.234 H4 C6 #6 C2 5 1 2 0 113.667 3.375 0.000 0.000 0.088 C2 C6 #6 H5 2 1 5 0 110.044 -0.248 0.024 -0.004 0.234 H5 C6 #6 C2 5 1 2 0 110.044 -0.248 0.003 0.000 0.088 H3 C6 #6 H4 5 1 5 0 107.331 -1.505 0.003 -0.001 0.115 H4 C6 #6 H3 5 1 5 0 107.331 -1.505 0.000 0.000 0.115 H3 C6 #6 H5 5 1 5 0 108.240 -0.596 0.003 0.000 0.115 H5 C6 #6 H3 5 1 5 0 108.240 -0.596 0.003 0.000 0.115 H4 C6 #6 H5 5 1 5 0 107.329 -1.507 0.000 0.000 0.115 H5 C6 #6 H4 5 1 5 0 107.329 -1.507 0.003 -0.001 0.115 C1 C8 #8 C9 2 37 37 1 120.370 0.675 0.026 0.014 0.321 C9 C8 #8 C1 37 37 2 1 120.370 0.675 0.022 0.009 0.235 C1 C8 #8 C12 2 37 37 1 120.367 0.672 0.026 0.014 0.321 C12 C8 #8 C1 37 37 2 1 120.367 0.672 0.022 0.009 0.235 C9 C8 #8 C12 37 37 37 0 119.253 -0.724 0.022 0.016 -0.411 C12 C8 #8 C9 37 37 37 0 119.253 -0.724 0.022 0.016 -0.411 C8 C9 #9 C10 37 37 37 0 118.168 -1.809 0.022 0.040 -0.411 C10 C9 #9 C8 37 37 37 0 118.168 -1.809 0.010 0.019 -0.411 C8 C9 #9 H6 37 37 5 0 121.655 1.084 0.022 0.015 0.250 H6 C9 #9 C8 5 37 37 0 121.655 1.084 0.001 0.001 0.279 C10 C9 #9 H6 37 37 5 0 120.176 -0.395 0.010 -0.003 0.250 H6 C9 #9 C10 5 37 37 0 120.176 -0.395 0.001 0.000 0.279 C9 C10 #10 N3 37 37 38 0 123.728 -2.411 0.010 0.027 -0.424 N3 C10 #10 C9 38 37 37 0 123.728 -2.411 0.017 0.048 -0.466 C9 C10 #10 H7 37 37 5 0 121.069 0.498 0.010 0.003 0.250 H7 C10 #10 C9 5 37 37 0 121.069 0.498 0.002 0.001 0.279 N3 C10 #10 H7 38 37 5 0 115.203 -0.385 0.017 -0.006 0.389 H7 C10 #10 N3 5 37 38 0 115.203 -0.385 0.002 -0.001 0.267 C12 C11 #11 N3 37 37 38 0 123.730 -2.409 0.010 0.026 -0.424 N3 C11 #11 C12 38 37 37 0 123.730 -2.409 0.017 0.048 -0.466 C12 C11 #11 H8 37 37 5 0 121.071 0.500 0.010 0.003 0.250 H8 C11 #11 C12 5 37 37 0 121.071 0.500 0.003 0.001 0.279 N3 C11 #11 H8 38 37 5 0 115.199 -0.389 0.017 -0.006 0.389 H8 C11 #11 N3 5 37 38 0 115.199 -0.389 0.003 -0.001 0.267 C8 C12 #12 C11 37 37 37 0 118.165 -1.812 0.022 0.041 -0.411 C11 C12 #12 C8 37 37 37 0 118.165 -1.812 0.010 0.019 -0.411 C8 C12 #12 H9 37 37 5 0 121.652 1.081 0.022 0.015 0.250 H9 C12 #12 C8 5 37 37 0 121.652 1.081 0.001 0.001 0.279 C11 C12 #12 H9 37 37 5 0 120.183 -0.388 0.010 -0.003 0.250 H9 C12 #12 C11 5 37 37 0 120.183 -0.388 0.001 0.000 0.279 C2 N1 #13 C3 2 10 3 0 125.301 4.598 0.020 0.070 0.300 C3 N1 #13 C2 3 10 2 0 125.301 4.598 0.006 0.021 0.300 C2 N1 #13 H1 2 10 28 0 119.840 1.287 0.020 0.020 0.300 H1 N1 #13 C2 28 10 2 0 119.840 1.287 -0.001 0.000 0.100 C3 N1 #13 H1 3 10 28 0 114.859 -5.418 0.006 -0.011 0.137 H1 N1 #13 C3 28 10 3 0 114.859 -5.418 -0.001 0.001 0.066 C10 N3 #15 C11 37 38 37 0 116.953 1.547 0.017 -0.023 -0.342 C11 N3 #15 C10 37 38 37 0 116.953 1.547 0.017 -0.023 -0.342 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3302 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C5 C8 #8 2 2 2 37 0.000 0.000 0.020 C2 C1 C8 C5 #5 2 2 37 2 0.000 0.000 0.020 C5 C1 C8 C2 #2 2 2 37 2 0.000 0.000 0.020 C1 C2 C6 N1 #13 2 2 1 10 0.000 0.000 0.020 C1 C2 N1 C6 #6 2 2 10 1 0.000 0.000 0.020 C6 C2 N1 C1 #1 1 2 10 2 0.000 0.000 0.020 C4 C3 N1 O1 #16 2 3 10 7 0.000 0.000 0.116 C4 C3 O1 N1 #13 2 3 7 10 0.000 0.000 0.116 N1 C3 O1 C4 #4 10 3 7 2 0.000 0.000 0.116 C3 C4 C5 C7 #7 3 2 2 4 0.000 0.000 0.020 C3 C4 C7 C5 #5 3 2 4 2 0.000 0.000 0.020 C5 C4 C7 C3 #3 2 2 4 3 0.000 0.000 0.020 C1 C5 C4 H2 #18 2 2 2 5 0.000 0.000 0.013 C1 C5 H2 C4 #4 2 2 5 2 0.000 0.000 0.013 C4 C5 H2 C1 #1 2 2 5 2 0.000 0.000 0.013 C1 C8 C9 C12 #12 2 37 37 37 -1.057 0.001 0.031 C1 C8 C12 C9 #9 2 37 37 37 1.057 0.001 0.031 C9 C8 C12 C1 #1 37 37 37 2 -1.045 0.001 0.031 C8 C9 C10 H6 #22 37 37 37 5 -0.083 0.000 0.015 C8 C9 H6 C10 #10 37 37 5 37 0.086 0.000 0.015 C10 C9 H6 C8 #8 37 37 5 37 -0.085 0.000 0.015 C9 C10 N3 H7 #23 37 37 38 5 0.000 0.000 0.046 C9 C10 H7 N3 #15 37 37 5 38 0.000 0.000 0.046 N3 C10 H7 C9 #9 38 37 5 37 0.000 0.000 0.046 C12 C11 N3 H8 #24 37 37 38 5 -0.060 0.000 0.046 C12 C11 H8 N3 #15 37 37 5 38 0.059 0.000 0.046 N3 C11 H8 C12 #12 38 37 5 37 0.000 0.000 0.046 C8 C12 C11 H9 #25 37 37 37 5 0.099 0.000 0.015 C8 C12 H9 C11 #11 37 37 5 37 -0.102 0.000 0.015 C11 C12 H9 C8 #8 37 37 5 37 0.100 0.000 0.015 C2 N1 C3 H1 #17 2 10 3 28 0.000 0.000 -0.020 C2 N1 H1 C3 #3 2 10 28 3 0.000 0.000 -0.020 C3 N1 H1 C2 #2 3 10 28 2 0.000 0.000 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0023 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C6 #6 H3 2 2 1 5 0 -120.402 -0.716 0.501 -0.410 -0.535 C1 C2 #2 C6 #6 H4 2 2 1 5 0 0.003 -0.034 0.501 -0.410 -0.535 C1 C2 #2 C6 #6 H5 2 2 1 5 0 120.405 -0.716 0.501 -0.410 -0.535 C1 C2 #2 N1 #13 C3 2 2 10 3 0 0.000 0.000 0.000 6.000 0.000 C1 C2 #2 N1 #13 H1 2 2 10 28 0 -179.998 0.000 0.000 6.000 0.000 C1 C5 #5 C4 #4 C3 2 2 2 3 0 0.001 0.000 0.000 12.000 0.000 C1 C5 #5 C4 #4 C7 2 2 2 4 0 -179.996 0.000 0.000 12.000 0.000 C1 C8 #8 C9 #9 C10 2 37 37 37 0 179.402 0.001 0.000 7.000 0.000 C1 C8 #8 C9 #9 H6 2 37 37 5 0 -0.695 0.001 0.000 7.000 0.000 C1 C8 #8 C12 #12 C11 2 37 37 37 0 -179.410 0.001 0.000 7.000 0.000 C1 C8 #8 C12 #12 H9 2 37 37 5 0 0.705 0.001 0.000 7.000 0.000 C2 C1 #1 C5 #5 C4 2 2 2 2 1 -0.003 0.971 0.094 1.621 0.877 C2 C1 #1 C5 #5 H2 2 2 2 5 1 179.999 0.000 0.317 1.421 -0.870 C2 C1 #1 C8 #8 C9 2 2 37 37 1 90.610 1.766 0.000 1.542 0.434 C2 C1 #1 C8 #8 C12 2 2 37 37 1 -90.615 1.766 0.000 1.542 0.434 C2 N1 #13 C3 #3 C4 2 10 3 2 2 -0.002 0.000 0.000 6.000 0.000 C2 N1 #13 C3 #3 O1 2 10 3 7 0 -179.998 0.000 0.000 6.000 0.000 C3 C4 #4 C5 #5 H2 3 2 2 5 0 179.998 0.000 0.000 12.000 0.000 C3 N1 #13 C2 #2 C6 3 10 2 1 0 -179.999 0.000 0.000 6.000 0.000 C4 C3 #3 N1 #13 H1 2 3 10 28 2 179.996 0.000 -0.287 7.142 0.120 C4 C5 #5 C1 #1 C8 2 2 2 37 1 179.998 0.000 0.000 1.800 0.000 C5 C1 #1 C2 #2 C6 2 2 2 1 0 -179.998 0.000 0.000 12.000 0.000 C5 C1 #1 C2 #2 N1 2 2 2 10 0 0.003 0.000 0.000 12.000 0.000 C5 C1 #1 C8 #8 C9 2 2 37 37 1 -89.391 1.752 0.000 1.542 0.434 C5 C1 #1 C8 #8 C12 2 2 37 37 1 89.384 1.752 0.000 1.542 0.434 C5 C4 #4 C3 #3 N1 2 2 3 10 1 0.002 0.475 0.095 1.583 0.380 C5 C4 #4 C3 #3 O1 2 2 3 7 1 179.997 0.000 0.362 1.978 0.000 C6 C2 #2 C1 #1 C8 1 2 2 37 0 0.001 0.000 0.000 12.000 0.000 C6 C2 #2 N1 #13 H1 1 2 10 28 0 0.002 0.000 0.000 6.000 0.000 C7 C4 #4 C3 #3 N1 4 2 3 10 1 179.999 0.000 0.000 2.500 0.000 C7 C4 #4 C3 #3 O1 4 2 3 7 1 -0.006 0.000 0.000 2.500 0.000 C7 C4 #4 C5 #5 H2 4 2 2 5 0 0.002 0.000 0.000 12.000 0.000 C8 C1 #1 C2 #2 N1 37 2 2 10 0 -179.998 0.000 0.000 12.000 0.000 C8 C1 #1 C5 #5 H2 37 2 2 5 1 0.000 0.000 0.000 1.800 0.000 C8 C9 #9 C10 #10 N3 37 37 37 38 0 -0.198 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 H7 37 37 37 5 0 179.853 0.000 0.000 7.000 0.000 C8 C12 #12 C11 #11 N3 37 37 37 38 0 0.216 0.000 0.000 7.000 0.000 C8 C12 #12 C11 #11 H8 37 37 37 5 0 -179.854 0.000 0.000 7.000 0.000 C9 C8 #8 C12 #12 C11 37 37 37 37 0 -0.621 0.001 0.000 7.000 0.000 C9 C8 #8 C12 #12 H9 37 37 37 5 0 179.494 0.001 0.000 7.000 0.000 C9 C10 #10 N3 #15 C11 37 37 38 37 0 -0.206 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 C12 37 37 37 37 0 0.613 0.001 0.000 7.000 0.000 C10 N3 #15 C11 #11 C12 37 38 37 37 0 0.196 0.000 0.000 7.000 0.000 C10 N3 #15 C11 #11 H8 37 38 37 5 0 -179.737 0.000 0.000 7.000 0.000 C11 N3 #15 C10 #10 H7 37 38 37 5 0 179.746 0.000 0.000 7.000 0.000 C12 C8 #8 C9 #9 H6 37 37 37 5 0 -179.484 0.001 0.000 7.000 0.000 N1 C2 #2 C6 #6 H3 10 2 1 5 0 59.597 0.000 0.000 0.000 0.000 N1 C2 #2 C6 #6 H4 10 2 1 5 0 -179.998 0.000 0.000 0.000 0.000 N1 C2 #2 C6 #6 H5 10 2 1 5 0 -59.596 0.000 0.000 0.000 0.000 N3 C10 #10 C9 #9 H6 38 37 37 5 0 179.898 0.000 0.000 7.000 0.000 N3 C11 #11 C12 #12 H9 38 37 37 5 0 -179.898 0.000 0.000 7.000 0.000 O1 C3 #3 N1 #13 H1 7 3 10 28 0 0.000 0.981 1.435 4.975 -0.454 H6 C9 #9 C10 #10 H7 5 37 37 5 0 -0.051 0.000 0.000 7.000 0.000 H8 C11 #11 C12 #12 H9 5 37 37 5 0 0.032 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.0030 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 8.236 29.065 56.893 -27.828 -26.398 5.569 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #3 C1 #1 2.836 2.653 4.087 -1.434 -1.509 4.095 0.067 C4 #4 C2 #2 2.831 3.484 5.189 -1.705 -0.200 4.193 0.068 C6 #6 C3 #3 3.751 -0.058 0.135 -0.194 5.575 3.961 0.068 C6 #6 C4 #4 4.331 -0.059 0.030 -0.089 0.832 4.075 0.067 C6 #6 C5 #5 3.860 -0.058 0.132 -0.190 -1.320 4.075 0.067 C7 #7 C1 #1 3.768 -0.021 0.243 -0.264 -0.912 4.174 0.068 C7 #7 C2 #2 4.250 -0.067 0.054 -0.120 -1.110 4.174 0.068 C8 #8 C3 #3 4.311 -0.061 0.034 -0.096 1.331 4.095 0.067 C8 #8 C4 #4 3.788 -0.022 0.241 -0.263 0.146 4.193 0.068 C8 #8 C6 #6 3.006 1.280 2.233 -0.952 0.320 4.075 0.067 C9 #9 C2 #2 3.333 0.450 1.052 -0.602 0.322 4.193 0.068 C9 #9 C4 #4 4.612 -0.053 0.020 -0.073 -0.848 4.193 0.068 C9 #9 C5 #5 3.392 0.330 0.867 -0.537 1.628 4.193 0.068 C9 #9 C6 #6 3.647 -0.009 0.265 -0.274 -1.862 4.075 0.067 C10 #10 C1 #1 3.745 -0.007 0.277 -0.283 -0.298 4.193 0.068 C10 #10 C2 #2 4.570 -0.055 0.022 -0.077 -0.336 4.193 0.068 C10 #10 C5 #5 4.618 -0.053 0.019 -0.072 -1.707 4.193 0.068 C10 #10 C6 #6 4.637 -0.045 0.012 -0.057 1.566 4.075 0.067 C11 #11 C1 #1 3.745 -0.007 0.277 -0.283 -0.298 4.193 0.068 C11 #11 C2 #2 4.570 -0.055 0.022 -0.077 -0.336 4.193 0.068 C11 #11 C5 #5 4.618 -0.053 0.019 -0.072 -1.707 4.193 0.068 C11 #11 C6 #6 4.637 -0.045 0.012 -0.057 1.567 4.075 0.067 C11 #11 C9 #9 2.731 4.927 7.069 -2.143 -2.149 4.193 0.068 C12 #12 C2 #2 3.333 0.450 1.052 -0.602 0.322 4.193 0.068 C12 #12 C4 #4 4.612 -0.053 0.020 -0.073 -0.848 4.193 0.068 C12 #12 C5 #5 3.392 0.330 0.867 -0.537 1.628 4.193 0.068 C12 #12 C6 #6 3.647 -0.009 0.265 -0.274 -1.862 4.075 0.067 C12 #12 C10 #10 2.731 4.926 7.068 -2.142 -2.149 4.193 0.068 N1 #13 C5 #5 2.728 3.621 5.369 -1.748 7.248 4.055 0.068 N1 #13 C7 #7 3.725 -0.044 0.185 -0.229 -17.498 4.032 0.068 N1 #13 C8 #8 3.724 -0.039 0.197 -0.237 -1.010 4.055 0.068 N1 #13 C9 #9 4.567 -0.048 0.014 -0.062 5.815 4.055 0.068 N1 #13 C12 #12 4.567 -0.048 0.014 -0.062 5.815 4.055 0.068 N2 #14 C3 #3 3.581 -0.030 0.229 -0.259 -23.525 3.938 0.070 N2 #14 C5 #5 3.458 0.096 0.479 -0.383 5.934 4.055 0.068 N3 #15 C1 #1 4.269 -0.057 0.028 -0.085 1.354 3.995 0.065 N3 #15 C8 #8 2.795 2.328 3.641 -1.313 -1.542 3.995 0.065 O1 #16 C1 #1 4.061 -0.058 0.038 -0.096 1.308 3.916 0.061 O1 #16 C2 #2 3.554 -0.024 0.205 -0.229 1.150 3.916 0.061 O1 #16 C5 #5 3.560 -0.026 0.200 -0.226 5.898 3.916 0.061 O1 #16 C7 #7 2.860 1.233 2.135 -0.902 -24.002 3.889 0.062 O1 #16 N2 #14 3.678 -0.070 0.080 -0.150 28.285 3.717 0.070 H1 #17 C1 #1 3.276 -0.030 0.051 -0.080 -0.787 3.403 0.031 H1 #17 C4 #4 3.332 -0.031 0.041 -0.072 2.164 3.403 0.031 H1 #17 C6 #6 2.560 0.287 0.614 -0.327 4.879 3.276 0.033 H1 #17 O1 #16 2.440 -0.019 0.019 -0.038 -21.091 2.443 0.019 H2 #18 C2 #2 3.381 -0.001 0.103 -0.104 -0.318 3.793 0.025 H2 #18 C3 #3 3.438 -0.024 0.055 -0.079 6.594 3.633 0.027 H2 #18 C7 #7 2.658 0.805 1.279 -0.474 6.790 3.763 0.025 H2 #18 C8 #8 2.714 0.681 1.109 -0.428 0.384 3.793 0.025 H2 #18 C9 #9 3.398 -0.004 0.097 -0.101 -2.167 3.793 0.025 H2 #18 C12 #12 3.398 -0.004 0.097 -0.101 -2.167 3.793 0.025 H2 #18 N1 #13 3.815 -0.026 0.012 -0.038 -6.946 3.563 0.030 H2 #18 N2 #14 3.449 -0.029 0.045 -0.074 -7.932 3.563 0.030 H3 #19 C1 #1 3.253 0.028 0.162 -0.133 0.000 3.793 0.025 H3 #19 C8 #8 3.755 -0.025 0.028 -0.053 0.000 3.793 0.025 H3 #19 N1 #13 2.713 0.377 0.724 -0.347 0.000 3.563 0.030 H3 #19 H1 #17 2.590 -0.015 0.054 -0.069 0.000 2.792 0.021 H4 #20 C1 #1 2.748 0.589 0.984 -0.395 0.000 3.793 0.025 H4 #20 C8 #8 2.617 1.012 1.550 -0.538 0.000 3.793 0.025 H4 #20 C9 #9 3.093 0.103 0.287 -0.185 0.000 3.793 0.025 H4 #20 C10 #10 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025 H4 #20 C11 #11 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025 H4 #20 C12 #12 3.094 0.103 0.287 -0.185 0.000 3.793 0.025 H4 #20 N1 #13 3.383 -0.026 0.057 -0.083 0.000 3.563 0.030 H5 #21 C1 #1 3.253 0.028 0.162 -0.133 0.000 3.793 0.025 H5 #21 C8 #8 3.755 -0.025 0.028 -0.053 0.000 3.793 0.025 H5 #21 N1 #13 2.713 0.377 0.724 -0.347 0.000 3.563 0.030 H5 #21 H1 #17 2.589 -0.015 0.054 -0.069 0.000 2.792 0.021 H6 #22 C1 #1 2.733 0.628 1.038 -0.409 -0.381 3.793 0.025 H6 #22 C2 #2 3.415 -0.006 0.091 -0.097 -0.420 3.793 0.025 H6 #22 C5 #5 3.468 -0.013 0.075 -0.088 -2.124 3.793 0.025 H6 #22 C6 #6 3.800 -0.025 0.014 -0.039 1.788 3.599 0.028 H6 #22 C11 #11 3.815 -0.024 0.023 -0.047 2.062 3.793 0.025 H6 #22 C12 #12 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H6 #22 N3 #15 3.380 -0.032 0.041 -0.073 -6.753 3.450 0.032 H7 #23 C8 #8 3.384 -0.002 0.102 -0.103 0.309 3.793 0.025 H7 #23 C11 #11 3.265 0.025 0.155 -0.130 1.803 3.793 0.025 H7 #23 C12 #12 3.817 -0.024 0.023 -0.047 -1.932 3.793 0.025 H7 #23 H6 #22 2.490 0.049 0.185 -0.136 2.206 2.970 0.022 H8 #24 C8 #8 3.384 -0.002 0.102 -0.103 0.309 3.793 0.025 H8 #24 C9 #9 3.817 -0.024 0.023 -0.047 -1.932 3.793 0.025 H8 #24 C10 #10 3.265 0.025 0.155 -0.130 1.803 3.793 0.025 H9 #25 C1 #1 2.733 0.629 1.038 -0.409 -0.381 3.793 0.025 H9 #25 C2 #2 3.415 -0.006 0.091 -0.097 -0.420 3.793 0.025 H9 #25 C5 #5 3.468 -0.013 0.076 -0.088 -2.124 3.793 0.025 H9 #25 C6 #6 3.800 -0.025 0.014 -0.039 1.788 3.599 0.028 H9 #25 C9 #9 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H9 #25 C10 #10 3.815 -0.024 0.023 -0.047 2.062 3.793 0.025 H9 #25 N3 #15 3.380 -0.032 0.041 -0.073 -6.753 3.450 0.032 H9 #25 H8 #24 2.490 0.049 0.184 -0.136 2.206 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-HYDROXY-3,3-DIMETHYL-2,3-DIHYDRO-1,2-BENZOTHIAZOLE-1-OXID 981051413 New Structure Name/Conformational Index: FILNOD RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 6 7 EXOCYCLIC MULT BOND 11 10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O O1 #2 O=S O2 #3 -O- N1 #4 NR C1 #5 CR C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CR C9 #13 CR H1 #14 HO H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 O1 #2 7 O2 #3 6 N1 #4 8 C1 #5 1 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 1 C9 #13 1 H1 #14 21 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.498 O1 #2 -0.500 O2 #3 -0.300 N1 #4 -0.432 C1 #5 0.413 C2 #6 -0.143 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.064 C8 #12 0.000 C9 #13 0.000 H1 #14 0.400 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.150 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 57.68166 Bond Stretching 2.52730 Angle Bending 8.29842 Out-of-Plane Bending 0.01554 Stretch-Bend -0.03409 Bond Torsion Rotatable Bonds -7.60173 Ring Bonds 8.27054 Total Torsion 0.66881 Nonbonded vdW Repulsion 45.28466 vdW Attraction -25.57652 Net vdW 19.70813 Electrostatic 26.49754 RMS gradient = 3.56E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 17 7 0 1.499 1.500 -0.001 0.001 8.770 S1 #1 N1 #4 17 8 0 1.682 1.663 0.019 0.101 3.901 S1 #1 C7 #11 17 37 0 1.795 1.787 0.008 0.015 3.098 O2 #3 N1 #4 6 8 0 1.453 1.450 0.003 0.002 5.059 O2 #3 H1 #14 6 21 0 0.974 0.972 0.002 0.002 7.794 N1 #4 C1 #5 8 1 0 1.487 1.451 0.036 0.439 5.084 C1 #5 C2 #6 1 37 0 1.515 1.486 0.029 0.277 4.957 C1 #5 C8 #12 1 1 0 1.533 1.508 0.025 0.185 4.258 C1 #5 C9 #13 1 1 0 1.543 1.508 0.035 0.348 4.258 C2 #6 C3 #7 37 37 0 1.392 1.374 0.018 0.126 5.573 C2 #6 C7 #11 37 37 0 1.399 1.374 0.025 0.236 5.573 C3 #7 C4 #8 37 37 0 1.397 1.374 0.023 0.210 5.573 C3 #7 H2 #15 37 5 0 1.086 1.084 0.002 0.001 5.306 C4 #8 C5 #9 37 37 0 1.402 1.374 0.028 0.287 5.573 C4 #8 H3 #16 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #9 C6 #10 37 37 0 1.396 1.374 0.022 0.181 5.573 C5 #9 H4 #17 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #10 C7 #11 37 37 0 1.388 1.374 0.014 0.080 5.573 C6 #10 H5 #18 37 5 0 1.086 1.084 0.002 0.001 5.306 C8 #12 H6 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #12 H7 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #12 H8 #21 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #13 H9 #22 1 5 0 1.097 1.093 0.004 0.004 4.766 C9 #13 H10 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #13 H11 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 2.5273 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 N1 7 17 8 0 114.067 113.808 0.259 0.002 1.438 O1 S1 #1 C7 7 17 37 0 105.145 104.313 0.832 0.023 1.500 N1 S1 #1 C7 8 17 37 0 88.549 91.169 -2.620 0.259 1.687 N1 O2 #3 H1 8 6 21 0 101.432 99.409 2.023 0.074 0.832 S1 N1 #4 O2 17 8 6 0 108.886 105.334 3.552 0.449 1.664 S1 N1 #4 C1 17 8 1 0 116.166 117.478 -1.312 0.042 1.096 O2 N1 #4 C1 6 8 1 0 109.864 102.829 7.035 1.338 1.297 N1 C1 #5 C2 8 1 37 0 103.902 110.992 -7.090 1.261 1.090 N1 C1 #5 C8 8 1 1 0 108.100 108.290 -0.190 0.001 0.777 N1 C1 #5 C9 8 1 1 0 113.887 108.290 5.597 0.513 0.777 C2 C1 #5 C8 37 1 1 0 112.593 108.617 3.976 0.255 0.756 C2 C1 #5 C9 37 1 1 0 108.277 108.617 -0.340 0.002 0.756 C8 C1 #5 C9 1 1 1 0 110.027 109.608 0.419 0.003 0.851 C1 C2 #6 C3 1 37 37 0 128.150 120.419 7.731 0.995 0.803 C1 C2 #6 C7 1 37 37 0 111.692 120.419 -8.727 1.422 0.803 C3 C2 #6 C7 37 37 37 0 120.105 119.977 0.128 0.000 0.669 C2 C3 #7 C4 37 37 37 0 118.915 119.977 -1.062 0.017 0.669 C2 C3 #7 H2 37 37 5 0 121.194 120.571 0.623 0.005 0.563 C4 C3 #7 H2 37 37 5 0 119.885 120.571 -0.686 0.006 0.563 C3 C4 #8 C5 37 37 37 0 120.628 119.977 0.651 0.006 0.669 C3 C4 #8 H3 37 37 5 0 119.769 120.571 -0.802 0.008 0.563 C5 C4 #8 H3 37 37 5 0 119.599 120.571 -0.972 0.012 0.563 C4 C5 #9 C6 37 37 37 0 120.394 119.977 0.417 0.003 0.669 C4 C5 #9 H4 37 37 5 0 119.765 120.571 -0.806 0.008 0.563 C6 C5 #9 H4 37 37 5 0 119.841 120.571 -0.730 0.007 0.563 C5 C6 #10 C7 37 37 37 0 118.600 119.977 -1.377 0.028 0.669 C5 C6 #10 H5 37 37 5 0 120.571 120.571 0.000 0.000 0.563 C7 C6 #10 H5 37 37 5 0 120.829 120.571 0.258 0.001 0.563 S1 C7 #11 C2 17 37 37 0 113.694 119.408 -5.714 0.692 0.930 S1 C7 #11 C6 17 37 37 0 124.948 119.408 5.540 0.602 0.930 C2 C7 #11 C6 37 37 37 0 121.356 119.977 1.379 0.028 0.669 C1 C8 #12 H6 1 1 5 0 111.547 110.549 0.998 0.014 0.636 C1 C8 #12 H7 1 1 5 0 111.534 110.549 0.985 0.013 0.636 C1 C8 #12 H8 1 1 5 0 111.272 110.549 0.723 0.007 0.636 H6 C8 #12 H7 5 1 5 0 107.148 108.836 -1.688 0.033 0.516 H6 C8 #12 H8 5 1 5 0 107.776 108.836 -1.060 0.013 0.516 H7 C8 #12 H8 5 1 5 0 107.338 108.836 -1.498 0.026 0.516 C1 C9 #13 H9 1 1 5 0 111.915 110.549 1.366 0.026 0.636 C1 C9 #13 H10 1 1 5 0 111.123 110.549 0.574 0.005 0.636 C1 C9 #13 H11 1 1 5 0 111.668 110.549 1.119 0.017 0.636 H9 C9 #13 H10 5 1 5 0 107.022 108.836 -1.814 0.038 0.516 H9 C9 #13 H11 5 1 5 0 107.870 108.836 -0.966 0.011 0.516 H10 C9 #13 H11 5 1 5 0 106.983 108.836 -1.853 0.039 0.516 TOTAL ANGLE STRAIN ENERGY = 8.2984 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 N1 7 17 8 0 114.067 0.259 -0.001 0.000 0.300 N1 S1 #1 O1 8 17 7 0 114.067 0.259 0.019 0.004 0.300 O1 S1 #1 C7 7 17 37 0 105.145 0.832 -0.001 -0.001 0.300 C7 S1 #1 O1 37 17 7 0 105.145 0.832 0.008 0.005 0.300 N1 S1 #1 C7 8 17 37 0 88.549 -2.620 0.019 -0.038 0.300 C7 S1 #1 N1 37 17 8 0 88.549 -2.620 0.008 -0.016 0.300 N1 O2 #3 H1 8 6 21 0 101.432 2.023 0.003 0.004 0.304 H1 O2 #3 N1 21 6 8 0 101.432 2.023 0.002 0.000 0.055 S1 N1 #4 O2 17 8 6 0 108.886 3.552 0.019 0.086 0.500 O2 N1 #4 S1 6 8 17 0 108.886 3.552 0.003 0.007 0.300 S1 N1 #4 C1 17 8 1 0 116.166 -1.312 0.019 -0.032 0.500 C1 N1 #4 S1 1 8 17 0 116.166 -1.312 0.036 -0.035 0.300 O2 N1 #4 C1 6 8 1 0 109.864 7.035 0.003 0.016 0.354 C1 N1 #4 O2 1 8 6 0 109.864 7.035 0.036 0.134 0.212 N1 C1 #5 C2 8 1 37 0 103.902 -7.090 0.036 -0.192 0.300 C2 C1 #5 N1 37 1 8 0 103.902 -7.090 0.029 -0.153 0.300 N1 C1 #5 C8 8 1 1 0 108.100 -0.190 0.036 -0.005 0.282 C8 C1 #5 N1 1 1 8 0 108.100 -0.190 0.025 -0.002 0.136 N1 C1 #5 C9 8 1 1 0 113.887 5.597 0.036 0.142 0.282 C9 C1 #5 N1 1 1 8 0 113.887 5.597 0.035 0.067 0.136 C2 C1 #5 C8 37 1 1 0 112.593 3.976 0.029 0.074 0.260 C8 C1 #5 C2 1 1 37 0 112.593 3.976 0.025 0.038 0.152 C2 C1 #5 C9 37 1 1 0 108.277 -0.340 0.029 -0.006 0.260 C9 C1 #5 C2 1 1 37 0 108.277 -0.340 0.035 -0.005 0.152 C8 C1 #5 C9 1 1 1 0 110.027 0.419 0.025 0.005 0.206 C9 C1 #5 C8 1 1 1 0 110.027 0.419 0.035 0.008 0.206 C1 C2 #6 C3 1 37 37 0 128.150 7.731 0.029 0.270 0.485 C3 C2 #6 C1 37 37 1 0 128.150 7.731 0.018 0.109 0.311 C1 C2 #6 C7 1 37 37 0 111.692 -8.727 0.029 -0.305 0.485 C7 C2 #6 C1 37 37 1 0 111.692 -8.727 0.025 -0.169 0.311 C3 C2 #6 C7 37 37 37 0 120.105 0.128 0.018 -0.002 -0.411 C7 C2 #6 C3 37 37 37 0 120.105 0.128 0.025 -0.003 -0.411 C2 C3 #7 C4 37 37 37 0 118.915 -1.062 0.018 0.020 -0.411 C4 C3 #7 C2 37 37 37 0 118.915 -1.062 0.023 0.026 -0.411 C2 C3 #7 H2 37 37 5 0 121.194 0.623 0.018 0.007 0.250 H2 C3 #7 C2 5 37 37 0 121.194 0.623 0.002 0.001 0.279 C4 C3 #7 H2 37 37 5 0 119.885 -0.686 0.023 -0.010 0.250 H2 C3 #7 C4 5 37 37 0 119.885 -0.686 0.002 -0.001 0.279 C3 C4 #8 C5 37 37 37 0 120.628 0.651 0.023 -0.016 -0.411 C5 C4 #8 C3 37 37 37 0 120.628 0.651 0.028 -0.018 -0.411 C3 C4 #8 H3 37 37 5 0 119.769 -0.802 0.023 -0.012 0.250 H3 C4 #8 C3 5 37 37 0 119.769 -0.802 0.004 -0.002 0.279 C5 C4 #8 H3 37 37 5 0 119.599 -0.972 0.028 -0.017 0.250 H3 C4 #8 C5 5 37 37 0 119.599 -0.972 0.004 -0.003 0.279 C4 C5 #9 C6 37 37 37 0 120.394 0.417 0.028 -0.012 -0.411 C6 C5 #9 C4 37 37 37 0 120.394 0.417 0.022 -0.009 -0.411 C4 C5 #9 H4 37 37 5 0 119.765 -0.806 0.028 -0.014 0.250 H4 C5 #9 C4 5 37 37 0 119.765 -0.806 0.004 -0.002 0.279 C6 C5 #9 H4 37 37 5 0 119.841 -0.730 0.022 -0.010 0.250 H4 C5 #9 C6 5 37 37 0 119.841 -0.730 0.004 -0.002 0.279 C5 C6 #10 C7 37 37 37 0 118.600 -1.377 0.022 0.031 -0.411 C7 C6 #10 C5 37 37 37 0 118.600 -1.377 0.014 0.020 -0.411 C5 C6 #10 H5 37 37 5 0 120.571 0.000 0.022 0.000 0.250 H5 C6 #10 C5 5 37 37 0 120.571 0.000 0.002 0.000 0.279 C7 C6 #10 H5 37 37 5 0 120.829 0.258 0.014 0.002 0.250 H5 C6 #10 C7 5 37 37 0 120.829 0.258 0.002 0.000 0.279 S1 C7 #11 C2 17 37 37 0 113.694 -5.714 0.008 -0.059 0.500 C2 C7 #11 S1 37 37 17 0 113.694 -5.714 0.025 -0.107 0.300 S1 C7 #11 C6 17 37 37 0 124.948 5.540 0.008 0.057 0.500 C6 C7 #11 S1 37 37 17 0 124.948 5.540 0.014 0.060 0.300 C2 C7 #11 C6 37 37 37 0 121.356 1.379 0.025 -0.035 -0.411 C6 C7 #11 C2 37 37 37 0 121.356 1.379 0.014 -0.020 -0.411 C1 C8 #12 H6 1 1 5 0 111.547 0.998 0.025 0.014 0.227 H6 C8 #12 C1 5 1 1 0 111.547 0.998 0.004 0.001 0.070 C1 C8 #12 H7 1 1 5 0 111.534 0.985 0.025 0.014 0.227 H7 C8 #12 C1 5 1 1 0 111.534 0.985 0.003 0.001 0.070 C1 C8 #12 H8 1 1 5 0 111.272 0.723 0.025 0.010 0.227 H8 C8 #12 C1 5 1 1 0 111.272 0.723 0.003 0.000 0.070 H6 C8 #12 H7 5 1 5 0 107.148 -1.688 0.004 -0.002 0.115 H7 C8 #12 H6 5 1 5 0 107.148 -1.688 0.003 -0.001 0.115 H6 C8 #12 H8 5 1 5 0 107.776 -1.060 0.004 -0.001 0.115 H8 C8 #12 H6 5 1 5 0 107.776 -1.060 0.003 -0.001 0.115 H7 C8 #12 H8 5 1 5 0 107.338 -1.498 0.003 -0.001 0.115 H8 C8 #12 H7 5 1 5 0 107.338 -1.498 0.003 -0.001 0.115 C1 C9 #13 H9 1 1 5 0 111.915 1.366 0.035 0.027 0.227 H9 C9 #13 C1 5 1 1 0 111.915 1.366 0.004 0.001 0.070 C1 C9 #13 H10 1 1 5 0 111.123 0.574 0.035 0.011 0.227 H10 C9 #13 C1 5 1 1 0 111.123 0.574 0.004 0.000 0.070 C1 C9 #13 H11 1 1 5 0 111.668 1.119 0.035 0.022 0.227 H11 C9 #13 C1 5 1 1 0 111.668 1.119 0.003 0.001 0.070 H9 C9 #13 H10 5 1 5 0 107.022 -1.814 0.004 -0.002 0.115 H10 C9 #13 H9 5 1 5 0 107.022 -1.814 0.004 -0.002 0.115 H9 C9 #13 H11 5 1 5 0 107.870 -0.966 0.004 -0.001 0.115 H11 C9 #13 H9 5 1 5 0 107.870 -0.966 0.003 -0.001 0.115 H10 C9 #13 H11 5 1 5 0 106.983 -1.853 0.004 -0.002 0.115 H11 C9 #13 H10 5 1 5 0 106.983 -1.853 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0341 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 S1 N1 C7 #11 7 17 8 37 -73.979 0.000 0.000 O1 S1 C7 N1 #4 7 17 37 8 65.393 0.000 0.000 N1 S1 C7 O1 #2 8 17 37 7 -61.389 0.000 0.000 S1 N1 O2 C1 #5 17 8 6 1 -47.609 0.000 0.000 S1 N1 C1 O2 #3 17 8 1 6 51.132 0.000 0.000 O2 N1 C1 S1 #1 6 8 1 17 -47.988 0.000 0.000 C1 C2 C3 C7 #11 1 37 37 37 -2.499 0.005 0.040 C1 C2 C7 C3 #7 1 37 37 37 2.114 0.004 0.040 C3 C2 C7 C1 #5 37 37 37 1 -2.271 0.005 0.040 C2 C3 C4 H2 #15 37 37 37 5 0.781 0.000 0.015 C2 C3 H2 C4 #8 37 37 5 37 -0.800 0.000 0.015 C4 C3 H2 C2 #6 37 37 5 37 0.789 0.000 0.015 C3 C4 C5 H3 #16 37 37 37 5 0.659 0.000 0.015 C3 C4 H3 C5 #9 37 37 5 37 -0.653 0.000 0.015 C5 C4 H3 C3 #7 37 37 5 37 0.652 0.000 0.015 C4 C5 C6 H4 #17 37 37 37 5 0.343 0.000 0.015 C4 C5 H4 C6 #10 37 37 5 37 -0.340 0.000 0.015 C6 C5 H4 C4 #8 37 37 5 37 0.341 0.000 0.015 C5 C6 C7 H5 #18 37 37 37 5 0.264 0.000 0.015 C5 C6 H5 C7 #11 37 37 5 37 -0.269 0.000 0.015 C7 C6 H5 C5 #9 37 37 5 37 0.270 0.000 0.015 S1 C7 C2 C6 #10 17 37 37 37 0.392 0.000 0.035 S1 C7 C6 C2 #6 17 37 37 37 -0.438 0.000 0.035 C2 C7 C6 S1 #1 37 37 37 17 0.421 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0155 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #4 O2 #3 H1 17 8 6 21 0 -101.328 -1.086 0.900 -1.100 -0.500 S1 N1 #4 C1 #5 C2 17 8 1 37 5 26.729 0.174 0.000 0.000 0.297 S1 N1 #4 C1 #5 C8 17 8 1 1 0 146.549 0.204 0.000 -0.300 0.500 S1 N1 #4 C1 #5 C9 17 8 1 1 0 -90.849 -0.039 0.000 -0.300 0.500 S1 C7 #11 C2 #6 C1 17 37 37 1 5 3.386 0.021 0.000 6.000 0.000 S1 C7 #11 C2 #6 C3 17 37 37 37 0 -179.058 0.002 0.000 7.000 0.000 S1 C7 #11 C6 #10 C5 17 37 37 37 0 178.832 0.003 0.000 7.000 0.000 S1 C7 #11 C6 #10 H5 17 37 37 5 0 -1.475 0.005 0.000 7.000 0.000 O1 S1 #1 N1 #4 O2 7 17 8 6 0 -40.705 0.605 0.000 1.423 0.000 O1 S1 #1 N1 #4 C1 7 17 8 1 0 83.920 1.407 0.000 1.423 0.000 O1 S1 #1 C7 #11 C2 7 17 37 37 0 -104.335 1.336 0.000 1.423 0.000 O1 S1 #1 C7 #11 C6 7 17 37 37 0 76.144 1.341 0.000 1.423 0.000 O2 N1 #4 S1 #1 C7 6 8 17 37 0 -146.662 0.430 0.000 1.423 0.000 O2 N1 #4 C1 #5 C2 6 8 1 37 0 150.851 0.168 0.000 -0.300 0.500 O2 N1 #4 C1 #5 C8 6 8 1 1 0 -89.329 0.753 -0.608 0.339 1.496 O2 N1 #4 C1 #5 C9 6 8 1 1 0 33.274 0.164 -0.608 0.339 1.496 N1 S1 #1 C7 #11 C2 8 17 37 37 0 10.232 0.045 0.000 1.423 0.000 N1 S1 #1 C7 #11 C6 8 17 37 37 0 -169.289 0.049 0.000 1.423 0.000 N1 C1 #5 C2 #6 C3 8 1 37 37 0 165.261 0.028 0.000 0.000 0.200 N1 C1 #5 C2 #6 C7 8 1 37 37 5 -17.429 0.000 0.000 0.000 0.000 N1 C1 #5 C8 #12 H6 8 1 1 5 0 -58.829 -1.468 -0.744 -1.235 0.337 N1 C1 #5 C8 #12 H7 8 1 1 5 0 -178.604 0.000 -0.744 -1.235 0.337 N1 C1 #5 C8 #12 H8 8 1 1 5 0 61.566 -1.504 -0.744 -1.235 0.337 N1 C1 #5 C9 #13 H9 8 1 1 5 0 55.466 -1.416 -0.744 -1.235 0.337 N1 C1 #5 C9 #13 H10 8 1 1 5 0 175.050 -0.005 -0.744 -1.235 0.337 N1 C1 #5 C9 #13 H11 8 1 1 5 0 -65.581 -1.543 -0.744 -1.235 0.337 C1 N1 #4 S1 #1 C7 1 8 17 37 5 -22.037 0.200 0.000 1.423 0.000 C1 N1 #4 O2 #3 H1 1 8 6 21 0 130.419 -0.648 0.261 -0.330 -0.542 C1 C2 #6 C3 #7 C4 1 37 37 37 0 177.207 0.017 0.000 7.000 0.000 C1 C2 #6 C3 #7 H2 1 37 37 5 0 -1.880 0.008 0.000 7.000 0.000 C1 C2 #6 C7 #11 C6 1 37 37 37 0 -177.073 0.018 0.000 7.000 0.000 C2 C1 #5 C8 #12 H6 37 1 1 5 0 55.363 0.006 0.000 0.000 0.389 C2 C1 #5 C8 #12 H7 37 1 1 5 0 -64.412 0.005 0.000 0.000 0.389 C2 C1 #5 C8 #12 H8 37 1 1 5 0 175.758 0.005 0.000 0.000 0.389 C2 C1 #5 C9 #13 H9 37 1 1 5 0 -59.558 0.000 0.000 0.000 0.389 C2 C1 #5 C9 #13 H10 37 1 1 5 0 60.026 0.000 0.000 0.000 0.389 C2 C1 #5 C9 #13 H11 37 1 1 5 0 179.394 0.000 0.000 0.000 0.389 C2 C3 #7 C4 #8 C5 37 37 37 37 0 -0.485 0.001 0.000 7.000 0.000 C2 C3 #7 C4 #8 H3 37 37 37 5 0 -179.726 0.000 0.000 7.000 0.000 C2 C7 #11 C6 #10 C5 37 37 37 37 0 -0.654 0.001 0.000 7.000 0.000 C2 C7 #11 C6 #10 H5 37 37 37 5 0 179.038 0.002 0.000 7.000 0.000 C3 C2 #6 C1 #5 C8 37 37 1 1 0 48.539 0.252 0.000 0.449 0.000 C3 C2 #6 C1 #5 C9 37 37 1 1 0 -73.336 0.412 0.000 0.449 0.000 C3 C2 #6 C7 #11 C6 37 37 37 37 0 0.482 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 0.310 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 H4 37 37 37 5 0 -179.295 0.001 0.000 7.000 0.000 C4 C3 #7 C2 #6 C7 37 37 37 37 0 0.095 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 C7 37 37 37 37 0 0.258 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 H5 37 37 37 5 0 -179.435 0.001 0.000 7.000 0.000 C5 C4 #8 C3 #7 H2 37 37 37 5 0 178.614 0.004 0.000 7.000 0.000 C6 C5 #9 C4 #8 H3 37 37 37 5 0 179.552 0.000 0.000 7.000 0.000 C7 C2 #6 C1 #5 C8 37 37 1 1 0 -134.150 0.231 0.000 0.449 0.000 C7 C2 #6 C1 #5 C9 37 37 1 1 0 103.975 0.423 0.000 0.449 0.000 C7 C2 #6 C3 #7 H2 37 37 37 5 0 -178.991 0.002 0.000 7.000 0.000 C7 C6 #10 C5 #9 H4 37 37 37 5 0 179.863 0.000 0.000 7.000 0.000 C8 C1 #5 C9 #13 H9 1 1 1 5 0 177.005 0.000 0.639 -0.630 0.264 C8 C1 #5 C9 #13 H10 1 1 1 5 0 -63.411 -0.039 0.639 -0.630 0.264 C8 C1 #5 C9 #13 H11 1 1 1 5 0 55.958 0.069 0.639 -0.630 0.264 C9 C1 #5 C8 #12 H6 1 1 1 5 0 176.241 0.001 0.639 -0.630 0.264 C9 C1 #5 C8 #12 H7 1 1 1 5 0 56.466 0.061 0.639 -0.630 0.264 C9 C1 #5 C8 #12 H8 1 1 1 5 0 -63.364 -0.039 0.639 -0.630 0.264 H2 C3 #7 C4 #8 H3 5 37 37 5 0 -0.627 0.001 0.000 7.000 0.000 H3 C4 #8 C5 #9 H4 5 37 37 5 0 -0.053 0.000 0.000 7.000 0.000 H4 C5 #9 C6 #10 H5 5 37 37 5 0 0.170 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.6688 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 38.604 19.708 45.285 -25.577 26.498 -7.602 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 O1 #2 2.924 0.225 0.740 -0.515 12.563 3.526 0.076 C1 #5 O1 #2 3.459 -0.043 0.181 -0.224 -14.674 3.747 0.067 C2 #6 O1 #2 3.494 -0.005 0.251 -0.256 5.042 3.916 0.061 C2 #6 O2 #3 3.610 -0.035 0.185 -0.220 2.929 3.936 0.063 C3 #7 S1 #1 4.007 -0.118 0.263 -0.381 -4.586 4.225 0.135 C3 #7 N1 #4 3.715 -0.022 0.248 -0.270 4.287 4.115 0.069 C4 #8 S1 #1 4.558 -0.113 0.050 -0.164 -5.383 4.225 0.135 C4 #8 N1 #4 4.713 -0.045 0.012 -0.057 4.518 4.115 0.069 C4 #8 C1 #5 3.853 -0.057 0.135 -0.192 -3.958 4.075 0.067 C5 #9 S1 #1 4.097 -0.130 0.199 -0.329 -4.486 4.225 0.135 C5 #9 N1 #4 4.745 -0.044 0.011 -0.054 4.488 4.115 0.069 C5 #9 C1 #5 4.286 -0.061 0.035 -0.096 -4.750 4.075 0.067 C5 #9 C2 #6 2.785 4.103 5.998 -1.895 1.891 4.193 0.068 C6 #10 O1 #2 3.390 0.048 0.360 -0.311 5.430 3.916 0.061 C6 #10 N1 #4 3.792 -0.043 0.193 -0.236 4.201 4.115 0.069 C6 #10 C1 #5 3.729 -0.035 0.202 -0.237 -4.087 4.075 0.067 C6 #10 C3 #7 2.820 3.632 5.383 -1.751 1.953 4.193 0.068 C7 #11 O2 #3 3.697 -0.051 0.138 -0.189 -1.276 3.936 0.063 C7 #11 C4 #8 2.769 4.323 6.285 -1.962 -0.848 4.193 0.068 C8 #12 S1 #1 3.923 -0.119 0.237 -0.356 0.000 4.111 0.131 C8 #12 O2 #3 3.159 0.158 0.587 -0.430 0.000 3.771 0.068 C8 #12 C3 #7 3.152 0.676 1.380 -0.704 0.000 4.075 0.067 C8 #12 C4 #8 4.484 -0.052 0.019 -0.071 0.000 4.075 0.067 C8 #12 C7 #11 3.623 0.001 0.287 -0.286 0.000 4.075 0.067 C9 #13 S1 #1 3.532 0.143 0.847 -0.704 0.000 4.111 0.131 C9 #13 O1 #2 3.682 -0.066 0.083 -0.149 0.000 3.747 0.067 C9 #13 O2 #3 2.724 1.683 2.795 -1.112 0.000 3.771 0.068 C9 #13 C3 #7 3.255 0.406 0.978 -0.572 0.000 4.075 0.067 C9 #13 C4 #8 4.468 -0.053 0.020 -0.073 0.000 4.075 0.067 C9 #13 C6 #10 4.527 -0.050 0.017 -0.067 0.000 4.075 0.067 C9 #13 C7 #11 3.329 0.268 0.763 -0.495 0.000 4.075 0.067 H1 #14 S1 #1 2.973 0.050 0.364 -0.315 16.413 3.435 0.061 H1 #14 C1 #5 3.037 -0.023 0.086 -0.108 13.345 3.276 0.033 H1 #14 C8 #12 3.452 -0.030 0.017 -0.047 0.000 3.276 0.033 H1 #14 C9 #13 3.586 -0.026 0.010 -0.037 0.000 3.276 0.033 H2 #15 C1 #5 2.902 0.145 0.372 -0.227 5.233 3.599 0.028 H2 #15 C5 #9 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H2 #15 C6 #10 3.905 -0.024 0.017 -0.041 -1.889 3.793 0.025 H2 #15 C7 #11 3.410 -0.006 0.093 -0.098 0.691 3.793 0.025 H2 #15 C8 #12 3.017 0.064 0.241 -0.177 0.000 3.599 0.028 H2 #15 C9 #13 3.323 -0.018 0.076 -0.094 0.000 3.599 0.028 H3 #16 C2 #6 3.390 -0.003 0.099 -0.102 -1.558 3.793 0.025 H3 #16 C6 #10 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025 H3 #16 C7 #11 3.857 -0.024 0.020 -0.044 0.816 3.793 0.025 H3 #16 H2 #15 2.479 0.055 0.195 -0.140 2.216 2.970 0.022 H4 #17 C2 #6 3.872 -0.024 0.019 -0.043 -1.822 3.793 0.025 H4 #17 C3 #7 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H4 #17 C7 #11 3.383 -0.002 0.102 -0.104 0.696 3.793 0.025 H4 #17 H3 #16 2.479 0.055 0.195 -0.140 2.216 2.970 0.022 H5 #18 S1 #1 3.022 0.371 0.820 -0.449 6.057 3.841 0.047 H5 #18 O1 #2 3.393 -0.035 0.023 -0.058 -7.233 3.280 0.036 H5 #18 C2 #6 3.415 -0.006 0.091 -0.097 -1.547 3.793 0.025 H5 #18 C3 #7 3.905 -0.024 0.017 -0.041 -1.889 3.793 0.025 H5 #18 C4 #8 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H5 #18 H4 #17 2.489 0.050 0.186 -0.136 2.207 2.970 0.022 H6 #19 S1 #1 4.010 -0.044 0.027 -0.071 0.000 3.841 0.047 H6 #19 O2 #3 3.646 -0.028 0.011 -0.039 0.000 3.325 0.035 H6 #19 N1 #4 2.701 0.544 0.945 -0.401 0.000 3.667 0.028 H6 #19 C2 #6 2.778 0.518 0.887 -0.369 0.000 3.793 0.025 H6 #19 C3 #7 3.329 0.009 0.124 -0.115 0.000 3.793 0.025 H6 #19 C7 #11 3.678 -0.024 0.036 -0.060 0.000 3.793 0.025 H6 #19 C9 #13 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H7 #20 N1 #4 3.416 -0.020 0.068 -0.088 0.000 3.667 0.028 H7 #20 C2 #6 2.846 0.380 0.696 -0.315 0.000 3.793 0.025 H7 #20 C3 #7 2.980 0.197 0.432 -0.235 0.000 3.793 0.025 H7 #20 C9 #13 2.753 0.334 0.653 -0.319 0.000 3.599 0.028 H7 #20 H2 #15 2.475 0.057 0.198 -0.141 0.000 2.970 0.022 H8 #21 O2 #3 2.930 0.008 0.169 -0.161 0.000 3.325 0.035 H8 #21 N1 #4 2.719 0.501 0.885 -0.384 0.000 3.667 0.028 H8 #21 C2 #6 3.488 -0.015 0.070 -0.085 0.000 3.793 0.025 H8 #21 C9 #13 2.805 0.255 0.538 -0.283 0.000 3.599 0.028 H9 #22 S1 #1 3.290 0.057 0.316 -0.259 0.000 3.841 0.047 H9 #22 O1 #2 3.017 -0.021 0.103 -0.125 0.000 3.280 0.036 H9 #22 O2 #3 2.885 0.025 0.203 -0.178 0.000 3.325 0.035 H9 #22 N1 #4 2.800 0.339 0.657 -0.318 0.000 3.667 0.028 H9 #22 C2 #6 2.741 0.607 1.009 -0.402 0.000 3.793 0.025 H9 #22 C3 #7 3.583 -0.021 0.050 -0.071 0.000 3.793 0.025 H9 #22 C7 #11 3.196 0.049 0.199 -0.150 0.000 3.793 0.025 H9 #22 C8 #12 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028 H10 #23 N1 #4 3.481 -0.024 0.053 -0.078 0.000 3.667 0.028 H10 #23 C2 #6 2.733 0.628 1.037 -0.409 0.000 3.793 0.025 H10 #23 C3 #7 3.018 0.160 0.377 -0.217 0.000 3.793 0.025 H10 #23 C7 #11 3.822 -0.024 0.022 -0.047 0.000 3.793 0.025 H10 #23 C8 #12 2.805 0.254 0.536 -0.282 0.000 3.599 0.028 H10 #23 H2 #15 2.795 -0.018 0.046 -0.064 0.000 2.970 0.022 H10 #23 H7 #20 2.590 0.012 0.117 -0.105 0.000 2.970 0.022 H11 #24 S1 #1 4.094 -0.042 0.021 -0.062 0.000 3.841 0.047 H11 #24 O2 #3 2.524 0.467 0.888 -0.421 0.000 3.325 0.035 H11 #24 N1 #4 2.871 0.235 0.506 -0.271 0.000 3.667 0.028 H11 #24 C2 #6 3.450 -0.011 0.080 -0.091 0.000 3.793 0.025 H11 #24 C8 #12 2.754 0.333 0.651 -0.318 0.000 3.599 0.028 H11 #24 H7 #20 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022 H11 #24 H8 #21 2.591 0.012 0.116 -0.105 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,6,7-TRIS(TRICHLOROMETHYL)-1,4-DIPHOSPHA-3,5,8-TRIOXABICYC 981051413 New Structure Name/Conformational Index: FINBIN RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 12 PI PAIR ON O OR S 13 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 13 PI PAIR ON O OR S 14 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL CL5 #5 CL CL6 #6 CL CL7 #7 CL CL8 #8 CL CL9 #9 CL P1 #10 P P2 #11 P O1 #12 OPO2 O2 #13 OPO2 O3 #14 OPO2 C1 #15 CR C2 #16 CR C3 #17 CR C4 #18 CR C5 #19 CR C6 #20 CR H1 #21 HC H2 #22 HC H3 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12 CL5 #5 12 CL6 #6 12 CL7 #7 12 CL8 #8 12 CL9 #9 12 P1 #10 26 P2 #11 26 O1 #12 6 O2 #13 6 O3 #14 6 C1 #15 1 C2 #16 1 C3 #17 1 C4 #18 1 C5 #19 1 C6 #20 1 H1 #21 5 H2 #22 5 H3 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000 CL5 #5 0.000 CL6 #6 0.000 CL7 #7 0.000 CL8 #8 0.000 CL9 #9 0.000 P1 #10 0.000 P2 #11 0.000 O1 #12 0.000 O2 #13 0.000 O3 #14 0.000 C1 #15 0.000 C2 #16 0.000 C3 #17 0.000 C4 #18 0.000 C5 #19 0.000 C6 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 CL4 #4 -0.290 CL5 #5 -0.290 CL6 #6 -0.290 CL7 #7 -0.290 CL8 #8 -0.290 CL9 #9 -0.290 P1 #10 0.303 P2 #11 -0.501 O1 #12 -0.381 O2 #13 -0.381 O3 #14 -0.381 C1 #15 0.447 C2 #16 0.447 C3 #17 0.447 C4 #18 0.870 C5 #19 0.870 C6 #20 0.870 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 74.95032 Bond Stretching 11.95577 Angle Bending 17.62772 Out-of-Plane Bending 0.00000 Stretch-Bend -6.08869 Bond Torsion Rotatable Bonds 0.50382 Ring Bonds 4.19287 Total Torsion 4.69670 Nonbonded vdW Repulsion 80.19373 vdW Attraction -50.76944 Net vdW 29.42430 Electrostatic 17.33454 RMS gradient = 1.68E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C4 #18 12 1 0 1.801 1.773 0.028 0.161 2.974 CL2 #2 C4 #18 12 1 0 1.795 1.773 0.022 0.098 2.974 CL3 #3 C4 #18 12 1 0 1.806 1.773 0.033 0.214 2.974 CL4 #4 C5 #19 12 1 0 1.801 1.773 0.028 0.161 2.974 CL5 #5 C5 #19 12 1 0 1.795 1.773 0.022 0.098 2.974 CL6 #6 C5 #19 12 1 0 1.806 1.773 0.033 0.214 2.974 CL7 #7 C6 #20 12 1 0 1.795 1.773 0.022 0.098 2.974 CL8 #8 C6 #20 12 1 0 1.801 1.773 0.028 0.161 2.974 CL9 #9 C6 #20 12 1 0 1.806 1.773 0.033 0.215 2.974 P1 #10 O1 #12 26 6 0 1.621 1.618 0.003 0.004 5.481 P1 #10 O2 #13 26 6 0 1.621 1.618 0.003 0.004 5.481 P1 #10 O3 #14 26 6 0 1.621 1.618 0.003 0.004 5.481 P2 #11 C1 #15 26 1 0 1.951 1.830 0.121 2.312 2.790 P2 #11 C2 #16 26 1 0 1.951 1.830 0.121 2.313 2.790 P2 #11 C3 #17 26 1 0 1.950 1.830 0.120 2.311 2.790 O1 #12 C1 #15 6 1 0 1.444 1.418 0.026 0.227 5.047 O2 #13 C2 #16 6 1 0 1.444 1.418 0.026 0.227 5.047 O3 #14 C3 #17 6 1 0 1.444 1.418 0.026 0.228 5.047 C1 #15 C4 #18 1 1 0 1.568 1.508 0.060 0.966 4.258 C1 #15 H1 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #16 C5 #19 1 1 0 1.568 1.508 0.060 0.965 4.258 C2 #16 H2 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #17 C6 #20 1 1 0 1.568 1.508 0.060 0.965 4.258 C3 #17 H3 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 11.9558 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #10 O2 6 26 6 0 99.713 97.935 1.778 0.125 1.833 O1 P1 #10 O3 6 26 6 0 99.715 97.935 1.780 0.126 1.833 O2 P1 #10 O3 6 26 6 0 99.713 97.935 1.778 0.125 1.833 C1 P2 #11 C2 1 26 1 0 91.226 98.054 -6.828 1.162 1.085 C1 P2 #11 C3 1 26 1 0 91.227 98.054 -6.827 1.161 1.085 C2 P2 #11 C3 1 26 1 0 91.227 98.054 -6.827 1.161 1.085 P1 O1 #12 C1 26 6 1 0 119.583 112.081 7.502 1.368 1.170 P1 O2 #13 C2 26 6 1 0 119.582 112.081 7.501 1.368 1.170 P1 O3 #14 C3 26 6 1 0 119.583 112.081 7.502 1.368 1.170 P2 C1 #15 O1 26 1 6 0 112.321 118.433 -6.112 0.758 0.888 P2 C1 #15 C4 26 1 1 0 114.613 109.879 4.734 0.396 0.833 P2 C1 #15 H1 26 1 5 0 105.810 111.172 -5.362 0.305 0.466 O1 C1 #15 C4 6 1 1 0 110.744 108.133 2.611 0.146 0.992 O1 C1 #15 H1 6 1 5 0 106.954 108.577 -1.623 0.046 0.781 C4 C1 #15 H1 1 1 5 0 105.756 110.549 -4.793 0.331 0.636 P2 C2 #16 O2 26 1 6 0 112.321 118.433 -6.112 0.758 0.888 P2 C2 #16 C5 26 1 1 0 114.615 109.879 4.736 0.396 0.833 P2 C2 #16 H2 26 1 5 0 105.809 111.172 -5.363 0.305 0.466 O2 C2 #16 C5 6 1 1 0 110.746 108.133 2.613 0.146 0.992 O2 C2 #16 H2 6 1 5 0 106.955 108.577 -1.622 0.046 0.781 C5 C2 #16 H2 1 1 5 0 105.753 110.549 -4.796 0.331 0.636 P2 C3 #17 O3 26 1 6 0 112.321 118.433 -6.112 0.758 0.888 P2 C3 #17 C6 26 1 1 0 114.615 109.879 4.736 0.396 0.833 P2 C3 #17 H3 26 1 5 0 105.812 111.172 -5.360 0.305 0.466 O3 C3 #17 C6 6 1 1 0 110.746 108.133 2.613 0.146 0.992 O3 C3 #17 H3 6 1 5 0 106.951 108.577 -1.626 0.046 0.781 C6 C3 #17 H3 1 1 5 0 105.755 110.549 -4.794 0.331 0.636 CL1 C4 #18 CL2 12 1 12 0 108.331 110.422 -2.091 0.107 1.096 CL1 C4 #18 CL3 12 1 12 0 106.744 110.422 -3.678 0.333 1.096 CL1 C4 #18 C1 12 1 1 0 111.287 108.679 2.608 0.155 1.056 CL2 C4 #18 CL3 12 1 12 0 107.482 110.422 -2.940 0.212 1.096 CL2 C4 #18 C1 12 1 1 0 112.916 108.679 4.237 0.403 1.056 CL3 C4 #18 C1 12 1 1 0 109.823 108.679 1.144 0.030 1.056 CL4 C5 #19 CL5 12 1 12 0 108.327 110.422 -2.095 0.107 1.096 CL4 C5 #19 CL6 12 1 12 0 106.745 110.422 -3.677 0.333 1.096 CL4 C5 #19 C2 12 1 1 0 111.289 108.679 2.610 0.155 1.056 CL5 C5 #19 CL6 12 1 12 0 107.481 110.422 -2.941 0.212 1.096 CL5 C5 #19 C2 12 1 1 0 112.914 108.679 4.235 0.403 1.056 CL6 C5 #19 C2 12 1 1 0 109.827 108.679 1.148 0.030 1.056 CL7 C6 #20 CL8 12 1 12 0 108.332 110.422 -2.090 0.107 1.096 CL7 C6 #20 CL9 12 1 12 0 107.483 110.422 -2.939 0.212 1.096 CL7 C6 #20 C3 12 1 1 0 112.912 108.679 4.233 0.402 1.056 CL8 C6 #20 CL9 12 1 12 0 106.744 110.422 -3.678 0.333 1.096 CL8 C6 #20 C3 12 1 1 0 111.288 108.679 2.609 0.155 1.056 CL9 C6 #20 C3 12 1 1 0 109.824 108.679 1.145 0.030 1.056 TOTAL ANGLE STRAIN ENERGY = 17.6277 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #10 O2 6 26 6 0 99.713 1.778 0.003 0.004 0.300 O2 P1 #10 O1 6 26 6 0 99.713 1.778 0.003 0.004 0.300 O1 P1 #10 O3 6 26 6 0 99.715 1.780 0.003 0.004 0.300 O3 P1 #10 O1 6 26 6 0 99.715 1.780 0.003 0.004 0.300 O2 P1 #10 O3 6 26 6 0 99.713 1.778 0.003 0.004 0.300 O3 P1 #10 O2 6 26 6 0 99.713 1.778 0.003 0.004 0.300 C1 P2 #11 C2 1 26 1 0 91.226 -6.828 0.121 -0.620 0.300 C2 P2 #11 C1 1 26 1 0 91.226 -6.828 0.121 -0.620 0.300 C1 P2 #11 C3 1 26 1 0 91.227 -6.827 0.121 -0.620 0.300 C3 P2 #11 C1 1 26 1 0 91.227 -6.827 0.120 -0.620 0.300 C2 P2 #11 C3 1 26 1 0 91.227 -6.827 0.121 -0.620 0.300 C3 P2 #11 C2 1 26 1 0 91.227 -6.827 0.120 -0.620 0.300 P1 O1 #12 C1 26 6 1 0 119.583 7.502 0.003 0.031 0.500 C1 O1 #12 P1 1 6 26 0 119.583 7.502 0.026 0.145 0.300 P1 O2 #13 C2 26 6 1 0 119.582 7.501 0.003 0.031 0.500 C2 O2 #13 P1 1 6 26 0 119.582 7.501 0.026 0.145 0.300 P1 O3 #14 C3 26 6 1 0 119.583 7.502 0.003 0.031 0.500 C3 O3 #14 P1 1 6 26 0 119.583 7.502 0.026 0.145 0.300 P2 C1 #15 O1 26 1 6 0 112.321 -6.112 0.121 -0.925 0.500 O1 C1 #15 P2 6 1 26 0 112.321 -6.112 0.026 -0.118 0.300 P2 C1 #15 C4 26 1 1 0 114.613 4.734 0.121 0.717 0.500 C4 C1 #15 P2 1 1 26 0 114.613 4.734 0.060 0.212 0.300 P2 C1 #15 H1 26 1 5 0 105.810 -5.362 0.121 -0.568 0.350 H1 C1 #15 P2 5 1 26 0 105.810 -5.362 0.003 -0.002 0.050 O1 C1 #15 C4 6 1 1 0 110.744 2.611 0.026 0.070 0.417 C4 C1 #15 O1 1 1 6 0 110.744 2.611 0.060 0.068 0.173 O1 C1 #15 H1 6 1 5 0 106.954 -1.623 0.026 -0.046 0.436 H1 C1 #15 O1 5 1 6 0 106.954 -1.623 0.003 0.000 0.013 C4 C1 #15 H1 1 1 5 0 105.756 -4.793 0.060 -0.163 0.227 H1 C1 #15 C4 5 1 1 0 105.756 -4.793 0.003 -0.002 0.070 P2 C2 #16 O2 26 1 6 0 112.321 -6.112 0.121 -0.925 0.500 O2 C2 #16 P2 6 1 26 0 112.321 -6.112 0.026 -0.118 0.300 P2 C2 #16 C5 26 1 1 0 114.615 4.736 0.121 0.717 0.500 C5 C2 #16 P2 1 1 26 0 114.615 4.736 0.060 0.212 0.300 P2 C2 #16 H2 26 1 5 0 105.809 -5.363 0.121 -0.568 0.350 H2 C2 #16 P2 5 1 26 0 105.809 -5.363 0.003 -0.002 0.050 O2 C2 #16 C5 6 1 1 0 110.746 2.613 0.026 0.070 0.417 C5 C2 #16 O2 1 1 6 0 110.746 2.613 0.060 0.068 0.173 O2 C2 #16 H2 6 1 5 0 106.955 -1.622 0.026 -0.046 0.436 H2 C2 #16 O2 5 1 6 0 106.955 -1.622 0.003 0.000 0.013 C5 C2 #16 H2 1 1 5 0 105.753 -4.796 0.060 -0.163 0.227 H2 C2 #16 C5 5 1 1 0 105.753 -4.796 0.003 -0.002 0.070 P2 C3 #17 O3 26 1 6 0 112.321 -6.112 0.120 -0.925 0.500 O3 C3 #17 P2 6 1 26 0 112.321 -6.112 0.026 -0.118 0.300 P2 C3 #17 C6 26 1 1 0 114.615 4.736 0.120 0.717 0.500 C6 C3 #17 P2 1 1 26 0 114.615 4.736 0.060 0.212 0.300 P2 C3 #17 H3 26 1 5 0 105.812 -5.360 0.120 -0.568 0.350 H3 C3 #17 P2 5 1 26 0 105.812 -5.360 0.003 -0.002 0.050 O3 C3 #17 C6 6 1 1 0 110.746 2.613 0.026 0.070 0.417 C6 C3 #17 O3 1 1 6 0 110.746 2.613 0.060 0.068 0.173 O3 C3 #17 H3 6 1 5 0 106.951 -1.626 0.026 -0.046 0.436 H3 C3 #17 O3 5 1 6 0 106.951 -1.626 0.003 0.000 0.013 C6 C3 #17 H3 1 1 5 0 105.755 -4.794 0.060 -0.163 0.227 H3 C3 #17 C6 5 1 1 0 105.755 -4.794 0.003 -0.003 0.070 CL1 C4 #18 CL2 12 1 12 0 108.331 -2.091 0.028 -0.075 0.508 CL2 C4 #18 CL1 12 1 12 0 108.331 -2.091 0.022 -0.058 0.508 CL1 C4 #18 CL3 12 1 12 0 106.744 -3.678 0.028 -0.132 0.508 CL3 C4 #18 CL1 12 1 12 0 106.744 -3.678 0.033 -0.153 0.508 CL1 C4 #18 C1 12 1 1 0 111.287 2.608 0.028 0.071 0.386 C1 C4 #18 CL1 1 1 12 0 111.287 2.608 0.060 0.069 0.176 CL2 C4 #18 CL3 12 1 12 0 107.482 -2.940 0.022 -0.082 0.508 CL3 C4 #18 CL2 12 1 12 0 107.482 -2.940 0.033 -0.123 0.508 CL2 C4 #18 C1 12 1 1 0 112.916 4.237 0.022 0.090 0.386 C1 C4 #18 CL2 1 1 12 0 112.916 4.237 0.060 0.112 0.176 CL3 C4 #18 C1 12 1 1 0 109.823 1.144 0.033 0.036 0.386 C1 C4 #18 CL3 1 1 12 0 109.823 1.144 0.060 0.030 0.176 CL4 C5 #19 CL5 12 1 12 0 108.327 -2.095 0.028 -0.076 0.508 CL5 C5 #19 CL4 12 1 12 0 108.327 -2.095 0.022 -0.058 0.508 CL4 C5 #19 CL6 12 1 12 0 106.745 -3.677 0.028 -0.133 0.508 CL6 C5 #19 CL4 12 1 12 0 106.745 -3.677 0.033 -0.153 0.508 CL4 C5 #19 C2 12 1 1 0 111.289 2.610 0.028 0.071 0.386 C2 C5 #19 CL4 1 1 12 0 111.289 2.610 0.060 0.069 0.176 CL5 C5 #19 CL6 12 1 12 0 107.481 -2.941 0.022 -0.082 0.508 CL6 C5 #19 CL5 12 1 12 0 107.481 -2.941 0.033 -0.123 0.508 CL5 C5 #19 C2 12 1 1 0 112.914 4.235 0.022 0.090 0.386 C2 C5 #19 CL5 1 1 12 0 112.914 4.235 0.060 0.111 0.176 CL6 C5 #19 C2 12 1 1 0 109.827 1.148 0.033 0.036 0.386 C2 C5 #19 CL6 1 1 12 0 109.827 1.148 0.060 0.030 0.176 CL7 C6 #20 CL8 12 1 12 0 108.332 -2.090 0.022 -0.058 0.508 CL8 C6 #20 CL7 12 1 12 0 108.332 -2.090 0.028 -0.075 0.508 CL7 C6 #20 CL9 12 1 12 0 107.483 -2.939 0.022 -0.082 0.508 CL9 C6 #20 CL7 12 1 12 0 107.483 -2.939 0.033 -0.123 0.508 CL7 C6 #20 C3 12 1 1 0 112.912 4.233 0.022 0.090 0.386 C3 C6 #20 CL7 1 1 12 0 112.912 4.233 0.060 0.111 0.176 CL8 C6 #20 CL9 12 1 12 0 106.744 -3.678 0.028 -0.133 0.508 CL9 C6 #20 CL8 12 1 12 0 106.744 -3.678 0.033 -0.154 0.508 CL8 C6 #20 C3 12 1 1 0 111.288 2.609 0.028 0.071 0.386 C3 C6 #20 CL8 1 1 12 0 111.288 2.609 0.060 0.069 0.176 CL9 C6 #20 C3 12 1 1 0 109.824 1.145 0.033 0.036 0.386 C3 C6 #20 CL9 1 1 12 0 109.824 1.145 0.060 0.030 0.176 TOTAL STRETCH-BEND STRAIN ENERGY = -6.0887 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 P1 O2 O3 #14 6 26 6 6 -74.828 0.000 0.000 O1 P1 O3 O2 #13 6 26 6 6 74.829 0.000 0.000 O2 P1 O3 O1 #12 6 26 6 6 -74.828 0.000 0.000 C1 P2 C2 C3 #17 1 26 1 1 88.245 0.000 0.000 C1 P2 C3 C2 #16 1 26 1 1 -88.246 0.000 0.000 C2 P2 C3 C1 #15 1 26 1 1 88.246 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C4 #18 C1 #15 P2 12 1 1 26 0 -58.234 0.001 0.000 0.000 0.300 CL1 C4 #18 C1 #15 O1 12 1 1 6 0 173.433 0.009 0.000 0.000 0.300 CL1 C4 #18 C1 #15 H1 12 1 1 5 0 57.910 0.088 0.678 -0.602 0.398 CL2 C4 #18 C1 #15 P2 12 1 1 26 0 63.850 0.003 0.000 0.000 0.300 CL2 C4 #18 C1 #15 O1 12 1 1 6 0 -64.483 0.004 0.000 0.000 0.300 CL2 C4 #18 C1 #15 H1 12 1 1 5 0 179.994 0.000 0.678 -0.602 0.398 CL3 C4 #18 C1 #15 P2 12 1 1 26 0 -176.212 0.003 0.000 0.000 0.300 CL3 C4 #18 C1 #15 O1 12 1 1 6 0 55.455 0.004 0.000 0.000 0.300 CL3 C4 #18 C1 #15 H1 12 1 1 5 0 -60.067 0.056 0.678 -0.602 0.398 CL4 C5 #19 C2 #16 P2 12 1 1 26 0 -58.231 0.001 0.000 0.000 0.300 CL4 C5 #19 C2 #16 O2 12 1 1 6 0 173.434 0.009 0.000 0.000 0.300 CL4 C5 #19 C2 #16 H2 12 1 1 5 0 57.912 0.088 0.678 -0.602 0.398 CL5 C5 #19 C2 #16 P2 12 1 1 26 0 63.848 0.003 0.000 0.000 0.300 CL5 C5 #19 C2 #16 O2 12 1 1 6 0 -64.486 0.004 0.000 0.000 0.300 CL5 C5 #19 C2 #16 H2 12 1 1 5 0 179.991 0.000 0.678 -0.602 0.398 CL6 C5 #19 C2 #16 P2 12 1 1 26 0 -176.213 0.003 0.000 0.000 0.300 CL6 C5 #19 C2 #16 O2 12 1 1 6 0 55.452 0.004 0.000 0.000 0.300 CL6 C5 #19 C2 #16 H2 12 1 1 5 0 -60.070 0.056 0.678 -0.602 0.398 CL7 C6 #20 C3 #17 P2 12 1 1 26 0 63.851 0.003 0.000 0.000 0.300 CL7 C6 #20 C3 #17 O3 12 1 1 6 0 -64.485 0.004 0.000 0.000 0.300 CL7 C6 #20 C3 #17 H3 12 1 1 5 0 179.997 0.000 0.678 -0.602 0.398 CL8 C6 #20 C3 #17 P2 12 1 1 26 0 -58.232 0.001 0.000 0.000 0.300 CL8 C6 #20 C3 #17 O3 12 1 1 6 0 173.433 0.009 0.000 0.000 0.300 CL8 C6 #20 C3 #17 H3 12 1 1 5 0 57.915 0.088 0.678 -0.602 0.398 CL9 C6 #20 C3 #17 P2 12 1 1 26 0 -176.211 0.003 0.000 0.000 0.300 CL9 C6 #20 C3 #17 O3 12 1 1 6 0 55.454 0.004 0.000 0.000 0.300 CL9 C6 #20 C3 #17 H3 12 1 1 5 0 -60.064 0.056 0.678 -0.602 0.398 P1 O1 #12 C1 #15 P2 26 6 1 26 0 40.542 0.048 0.000 0.000 0.200 P1 O1 #12 C1 #15 C4 26 6 1 1 0 170.107 0.013 0.000 0.000 0.200 P1 O1 #12 C1 #15 H1 26 6 1 5 0 -75.120 0.030 0.000 0.000 0.200 P1 O2 #13 C2 #16 P2 26 6 1 26 0 40.541 0.048 0.000 0.000 0.200 P1 O2 #13 C2 #16 C5 26 6 1 1 0 170.108 0.013 0.000 0.000 0.200 P1 O2 #13 C2 #16 H2 26 6 1 5 0 -75.121 0.030 0.000 0.000 0.200 P1 O3 #14 C3 #17 P2 26 6 1 26 0 40.539 0.048 0.000 0.000 0.200 P1 O3 #14 C3 #17 C6 26 6 1 1 0 170.106 0.013 0.000 0.000 0.200 P1 O3 #14 C3 #17 H3 26 6 1 5 0 -75.123 0.030 0.000 0.000 0.200 O1 P1 #10 O2 #13 C2 6 26 6 1 0 26.382 0.206 0.000 0.000 0.346 O1 P1 #10 O3 #14 C3 6 26 6 1 0 -75.326 0.053 0.000 0.000 0.346 O1 C1 #15 P2 #11 C2 6 1 26 1 0 25.367 0.279 0.000 0.000 0.450 O1 C1 #15 P2 #11 C3 6 1 26 1 0 -65.887 0.011 0.000 0.000 0.450 O2 P1 #10 O1 #12 C1 6 26 6 1 0 -75.331 0.053 0.000 0.000 0.346 O2 P1 #10 O3 #14 C3 6 26 6 1 0 26.384 0.206 0.000 0.000 0.346 O2 C2 #16 P2 #11 C1 6 1 26 1 0 -65.886 0.011 0.000 0.000 0.450 O2 C2 #16 P2 #11 C3 6 1 26 1 0 25.368 0.279 0.000 0.000 0.450 O3 P1 #10 O1 #12 C1 6 26 6 1 0 26.379 0.206 0.000 0.000 0.346 O3 P1 #10 O2 #13 C2 6 26 6 1 0 -75.330 0.053 0.000 0.000 0.346 O3 C3 #17 P2 #11 C1 6 1 26 1 0 25.368 0.279 0.000 0.000 0.450 O3 C3 #17 P2 #11 C2 6 1 26 1 0 -65.885 0.011 0.000 0.000 0.450 C1 P2 #11 C2 #16 C5 1 26 1 1 0 166.576 0.053 0.000 0.000 0.450 C1 P2 #11 C2 #16 H2 1 26 1 5 0 50.466 0.027 0.000 0.000 0.450 C1 P2 #11 C3 #17 C6 1 26 1 1 0 -102.170 0.359 0.000 0.000 0.450 C1 P2 #11 C3 #17 H3 1 26 1 5 0 141.716 0.320 0.000 0.000 0.450 C2 P2 #11 C1 #15 C4 1 26 1 1 0 -102.168 0.359 0.000 0.000 0.450 C2 P2 #11 C1 #15 H1 1 26 1 5 0 141.719 0.320 0.000 0.000 0.450 C2 P2 #11 C3 #17 C6 1 26 1 1 0 166.577 0.053 0.000 0.000 0.450 C2 P2 #11 C3 #17 H3 1 26 1 5 0 50.463 0.027 0.000 0.000 0.450 C3 P2 #11 C1 #15 C4 1 26 1 1 0 166.578 0.053 0.000 0.000 0.450 C3 P2 #11 C1 #15 H1 1 26 1 5 0 50.465 0.027 0.000 0.000 0.450 C3 P2 #11 C2 #16 C5 1 26 1 1 0 -102.170 0.359 0.000 0.000 0.450 C3 P2 #11 C2 #16 H2 1 26 1 5 0 141.720 0.320 0.000 0.000 0.450 TOTAL TORSION STRAIN ENERGY = 4.6967 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 47.263 29.424 80.194 -50.769 17.335 0.504 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL4 #4 CL2 #2 4.453 -0.224 0.091 -0.315 6.201 4.089 0.276 CL7 #7 CL1 #1 4.453 -0.224 0.091 -0.315 6.201 4.089 0.276 CL8 #8 CL5 #5 4.453 -0.224 0.091 -0.315 6.201 4.089 0.276 P1 #10 CL1 #1 5.434 -0.104 0.014 -0.118 -5.321 4.363 0.251 P1 #10 CL2 #2 4.623 -0.225 0.119 -0.344 -6.244 4.363 0.251 P1 #10 CL3 #3 4.623 -0.225 0.119 -0.344 -6.244 4.363 0.251 P1 #10 CL4 #4 5.434 -0.104 0.014 -0.118 -5.321 4.363 0.251 P1 #10 CL5 #5 4.623 -0.225 0.119 -0.344 -6.244 4.363 0.251 P1 #10 CL6 #6 4.623 -0.225 0.119 -0.344 -6.244 4.363 0.251 P1 #10 CL7 #7 4.623 -0.225 0.119 -0.344 -6.244 4.363 0.251 P1 #10 CL8 #8 5.434 -0.104 0.014 -0.118 -5.321 4.363 0.251 P1 #10 CL9 #9 4.623 -0.225 0.119 -0.344 -6.244 4.363 0.251 P2 #11 CL1 #1 3.469 1.659 3.886 -2.226 10.277 4.363 0.251 P2 #11 CL2 #2 3.574 0.962 2.798 -1.837 9.979 4.363 0.251 P2 #11 CL3 #3 4.582 -0.231 0.133 -0.364 7.807 4.363 0.251 P2 #11 CL4 #4 3.469 1.659 3.885 -2.226 10.277 4.363 0.251 P2 #11 CL5 #5 3.574 0.962 2.799 -1.837 9.979 4.363 0.251 P2 #11 CL6 #6 4.582 -0.231 0.133 -0.364 7.807 4.363 0.251 P2 #11 CL7 #7 3.574 0.962 2.799 -1.837 9.980 4.363 0.251 P2 #11 CL8 #8 3.469 1.660 3.886 -2.226 10.278 4.363 0.251 P2 #11 CL9 #9 4.582 -0.231 0.133 -0.364 7.807 4.363 0.251 P2 #11 P1 #10 3.207 8.995 14.127 -5.132 -11.600 4.573 0.260 O1 #12 CL1 #1 4.075 -0.120 0.067 -0.187 6.670 3.866 0.132 O1 #12 CL2 #2 3.217 0.360 1.231 -0.871 8.423 3.866 0.132 O1 #12 CL3 #3 3.058 0.949 2.156 -1.207 8.855 3.866 0.132 O1 #12 CL7 #7 4.496 -0.079 0.018 -0.098 8.070 3.866 0.132 O2 #13 CL2 #2 4.497 -0.079 0.018 -0.098 8.070 3.866 0.132 O2 #13 CL4 #4 4.076 -0.120 0.067 -0.187 6.670 3.866 0.132 O2 #13 CL5 #5 3.217 0.360 1.231 -0.871 8.423 3.866 0.132 O2 #13 CL6 #6 3.058 0.949 2.156 -1.207 8.854 3.866 0.132 O3 #14 CL5 #5 4.497 -0.079 0.018 -0.098 8.070 3.866 0.132 O3 #14 CL7 #7 3.217 0.360 1.231 -0.871 8.423 3.866 0.132 O3 #14 CL8 #8 4.076 -0.120 0.067 -0.187 6.670 3.866 0.132 O3 #14 CL9 #9 3.058 0.949 2.156 -1.207 8.854 3.866 0.132 C1 #15 CL4 #4 4.876 -0.065 0.011 -0.076 -8.737 4.017 0.136 C1 #15 CL7 #7 3.612 -0.033 0.511 -0.543 -11.751 4.017 0.136 C1 #15 CL8 #8 4.839 -0.068 0.012 -0.080 -8.803 4.017 0.136 C1 #15 O2 #13 3.148 0.171 0.610 -0.439 -13.258 3.771 0.068 C1 #15 O3 #14 2.708 1.803 2.957 -1.154 -15.375 3.771 0.068 C2 #16 CL1 #1 4.839 -0.068 0.012 -0.080 -8.803 4.017 0.136 C2 #16 CL2 #2 3.612 -0.033 0.510 -0.543 -11.751 4.017 0.136 C2 #16 CL8 #8 4.876 -0.065 0.011 -0.076 -8.737 4.017 0.136 C2 #16 O1 #12 2.708 1.803 2.957 -1.154 -15.375 3.771 0.068 C2 #16 O3 #14 3.148 0.171 0.610 -0.439 -13.258 3.771 0.068 C3 #17 CL1 #1 4.876 -0.065 0.011 -0.076 -8.737 4.017 0.136 C3 #17 CL4 #4 4.839 -0.068 0.012 -0.080 -8.803 4.017 0.136 C3 #17 CL5 #5 3.612 -0.033 0.510 -0.543 -11.751 4.017 0.136 C3 #17 O1 #12 3.148 0.171 0.610 -0.439 -13.258 3.771 0.068 C3 #17 O2 #13 2.708 1.802 2.956 -1.154 -15.374 3.771 0.068 C4 #18 CL7 #7 4.624 -0.086 0.022 -0.108 -17.926 4.017 0.136 C4 #18 P1 #10 4.006 -0.085 0.300 -0.385 16.188 4.310 0.119 C4 #18 O3 #14 4.267 -0.047 0.014 -0.060 -25.496 3.771 0.068 C4 #18 C2 #16 3.742 -0.060 0.129 -0.189 25.537 3.938 0.068 C4 #18 C3 #17 4.270 -0.056 0.024 -0.080 22.413 3.938 0.068 C5 #19 CL2 #2 4.624 -0.086 0.022 -0.108 -17.926 4.017 0.136 C5 #19 P1 #10 4.006 -0.085 0.300 -0.385 16.188 4.310 0.119 C5 #19 O1 #12 4.267 -0.047 0.014 -0.060 -25.496 3.771 0.068 C5 #19 C1 #15 4.270 -0.056 0.024 -0.080 22.413 3.938 0.068 C5 #19 C3 #17 3.742 -0.060 0.129 -0.189 25.537 3.938 0.068 C6 #20 CL5 #5 4.624 -0.086 0.022 -0.108 -17.926 4.017 0.136 C6 #20 P1 #10 4.006 -0.085 0.300 -0.385 16.188 4.310 0.119 C6 #20 O2 #13 4.267 -0.047 0.014 -0.060 -25.496 3.771 0.068 C6 #20 C1 #15 3.742 -0.060 0.129 -0.189 25.537 3.938 0.068 C6 #20 C2 #16 4.270 -0.056 0.024 -0.080 22.413 3.938 0.068 H1 #21 CL1 #1 2.897 0.468 0.993 -0.525 0.000 3.713 0.053 H1 #21 CL2 #2 3.729 -0.052 0.050 -0.102 0.000 3.713 0.053 H1 #21 CL3 #3 2.889 0.488 1.022 -0.534 0.000 3.713 0.053 H1 #21 CL7 #7 2.754 0.945 1.671 -0.727 0.000 3.713 0.053 H1 #21 P1 #10 2.983 0.858 1.458 -0.600 0.000 4.087 0.039 H1 #21 O3 #14 2.560 0.383 0.767 -0.384 0.000 3.325 0.035 H1 #21 C2 #16 3.659 -0.028 0.023 -0.050 0.000 3.599 0.028 H1 #21 C3 #17 2.747 0.345 0.668 -0.323 0.000 3.599 0.028 H1 #21 C6 #20 3.291 -0.015 0.086 -0.101 0.000 3.599 0.028 H2 #22 CL2 #2 2.754 0.945 1.671 -0.727 0.000 3.713 0.053 H2 #22 CL4 #4 2.897 0.468 0.993 -0.525 0.000 3.713 0.053 H2 #22 CL5 #5 3.729 -0.052 0.050 -0.102 0.000 3.713 0.053 H2 #22 CL6 #6 2.889 0.488 1.022 -0.534 0.000 3.713 0.053 H2 #22 P1 #10 2.983 0.858 1.458 -0.600 0.000 4.087 0.039 H2 #22 O1 #12 2.560 0.383 0.767 -0.384 0.000 3.325 0.035 H2 #22 C1 #15 2.747 0.345 0.668 -0.323 0.000 3.599 0.028 H2 #22 C3 #17 3.659 -0.028 0.023 -0.050 0.000 3.599 0.028 H2 #22 C4 #18 3.291 -0.015 0.086 -0.101 0.000 3.599 0.028 H3 #23 CL5 #5 2.754 0.944 1.671 -0.727 0.000 3.713 0.053 H3 #23 CL7 #7 3.729 -0.052 0.050 -0.102 0.000 3.713 0.053 H3 #23 CL8 #8 2.897 0.468 0.993 -0.525 0.000 3.713 0.053 H3 #23 CL9 #9 2.889 0.488 1.022 -0.534 0.000 3.713 0.053 H3 #23 P1 #10 2.983 0.858 1.458 -0.600 0.000 4.087 0.039 H3 #23 O2 #13 2.560 0.383 0.767 -0.384 0.000 3.325 0.035 H3 #23 C1 #15 3.659 -0.028 0.023 -0.050 0.000 3.599 0.028 H3 #23 C2 #16 2.747 0.345 0.668 -0.323 0.000 3.599 0.028 H3 #23 C5 #19 3.291 -0.015 0.086 -0.101 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CIS-1-AMMINO-3-HYDROXYMETHYL-CYCLOBUTANE-1-CARBOXYLIC ACID 981051413 New Structure Name/Conformational Index: FINPEX RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=O O2 #2 O=CO O3 #3 OR N1 #4 NR+ C1 #5 CR4R C2 #6 CR4R C3 #7 CR4R C4 #8 CR4R C5 #9 COO C6 #10 CR H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HOR H9 #19 HNR+ H10 #20 HNR+ H11 #21 HNR+ H12 #22 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 7 O3 #3 6 N1 #4 34 C1 #5 20 C2 #6 20 C3 #7 20 C4 #8 20 C5 #9 3 C6 #10 1 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 21 H9 #19 36 H10 #20 36 H11 #21 36 H12 #22 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 1.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H9 #19 0.000 H10 #20 0.000 H11 #21 0.000 H12 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.650 O2 #2 -0.570 O3 #3 -0.680 N1 #4 -0.822 C1 #5 0.525 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.667 C6 #10 0.280 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.400 H9 #19 0.450 H10 #20 0.450 H11 #21 0.450 H12 #22 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 1.60802 Bond Stretching 1.88910 Angle Bending 2.95821 Out-of-Plane Bending 0.01984 Stretch-Bend -0.19770 Bond Torsion Rotatable Bonds 2.28047 Ring Bonds 6.07839 Total Torsion 8.35886 Nonbonded vdW Repulsion 30.10781 vdW Attraction -18.16352 Net vdW 11.94429 Electrostatic -23.36458 RMS gradient = 2.89E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C5 #9 6 3 0 1.350 1.355 -0.005 0.009 5.801 O1 #1 H12 #22 6 24 0 0.985 0.981 0.004 0.008 7.403 O2 #2 C5 #9 7 3 0 1.227 1.222 0.005 0.027 12.950 O3 #3 C6 #10 6 1 0 1.434 1.418 0.016 0.087 5.047 O3 #3 H8 #18 6 21 0 0.984 0.972 0.012 0.075 7.794 N1 #4 C1 #5 34 20 0 1.494 1.460 0.034 0.332 4.171 N1 #4 H9 #19 34 36 0 1.026 1.028 -0.002 0.002 6.163 N1 #4 H10 #20 34 36 0 1.029 1.028 0.001 0.000 6.163 N1 #4 H11 #21 34 36 0 1.042 1.028 0.014 0.082 6.163 C1 #5 C2 #6 20 20 0 1.552 1.526 0.026 0.170 3.663 C1 #5 C4 #8 20 20 0 1.551 1.526 0.025 0.160 3.663 C1 #5 C5 #9 20 3 0 1.576 1.530 0.046 0.463 3.298 C2 #6 C3 #7 20 20 0 1.550 1.526 0.024 0.139 3.663 C2 #6 H1 #11 20 5 0 1.097 1.093 0.004 0.006 4.852 C2 #6 H2 #12 20 5 0 1.095 1.093 0.002 0.001 4.852 C3 #7 C4 #8 20 20 0 1.551 1.526 0.025 0.151 3.663 C3 #7 C6 #10 20 1 0 1.526 1.504 0.022 0.160 4.650 C3 #7 H3 #13 20 5 0 1.098 1.093 0.005 0.010 4.852 C4 #8 H4 #14 20 5 0 1.096 1.093 0.003 0.004 4.852 C4 #8 H5 #15 20 5 0 1.095 1.093 0.002 0.001 4.852 C6 #10 H6 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #10 H7 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.8891 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C5 O1 #1 H12 3 6 24 0 106.628 111.948 -5.320 0.375 0.583 C6 O3 #3 H8 1 6 21 0 104.343 106.503 -2.160 0.082 0.793 C1 N1 #4 H9 20 34 36 0 112.363 112.526 -0.163 0.000 0.665 C1 N1 #4 H10 20 34 36 0 111.301 112.526 -1.225 0.022 0.665 C1 N1 #4 H11 20 34 36 0 110.243 112.526 -2.283 0.077 0.665 H9 N1 #4 H10 36 34 36 0 107.081 107.787 -0.706 0.006 0.578 H9 N1 #4 H11 36 34 36 0 107.478 107.787 -0.309 0.001 0.578 H10 N1 #4 H11 36 34 36 0 108.185 107.787 0.398 0.002 0.578 N1 C1 #5 C2 34 20 20 0 111.616 111.143 0.473 0.005 1.069 N1 C1 #5 C4 34 20 20 0 111.527 111.143 0.384 0.003 1.069 N1 C1 #5 C5 34 20 3 0 107.667 107.667 0.000 0.000 1.137 C2 C1 #5 C4 20 20 20 4 88.046 90.294 -2.248 0.129 1.149 C2 C1 #5 C5 20 20 3 0 116.981 118.273 -1.292 0.031 0.849 C4 C1 #5 C5 20 20 3 0 120.006 118.273 1.733 0.055 0.849 C1 C2 #6 C3 20 20 20 4 89.139 90.294 -1.155 0.034 1.149 C1 C2 #6 H1 20 20 5 0 113.603 113.940 -0.337 0.001 0.564 C1 C2 #6 H2 20 20 5 0 116.384 113.940 2.444 0.073 0.564 C3 C2 #6 H1 20 20 5 0 113.185 113.940 -0.755 0.007 0.564 C3 C2 #6 H2 20 20 5 0 115.962 113.940 2.022 0.050 0.564 H1 C2 #6 H2 5 20 5 0 107.871 109.107 -1.236 0.015 0.439 C2 C3 #7 C4 20 20 20 4 88.162 90.294 -2.132 0.116 1.149 C2 C3 #7 C6 20 20 1 0 117.087 113.313 3.774 0.153 0.502 C2 C3 #7 H3 20 20 5 0 112.258 113.940 -1.682 0.035 0.564 C4 C3 #7 C6 20 20 1 0 117.328 113.313 4.015 0.172 0.502 C4 C3 #7 H3 20 20 5 0 112.211 113.940 -1.729 0.037 0.564 C6 C3 #7 H3 1 20 5 0 108.683 114.057 -5.374 0.274 0.417 C1 C4 #8 C3 20 20 20 4 89.133 90.294 -1.161 0.034 1.149 C1 C4 #8 H4 20 20 5 0 114.456 113.940 0.516 0.003 0.564 C1 C4 #8 H5 20 20 5 0 116.238 113.940 2.298 0.064 0.564 C3 C4 #8 H4 20 20 5 0 112.903 113.940 -1.037 0.013 0.564 C3 C4 #8 H5 20 20 5 0 115.757 113.940 1.817 0.040 0.564 H4 C4 #8 H5 5 20 5 0 107.704 109.107 -1.403 0.019 0.439 O1 C5 #9 O2 6 3 7 0 119.824 124.425 -4.601 0.553 1.155 O1 C5 #9 C1 6 3 20 0 115.100 113.581 1.519 0.059 1.182 O2 C5 #9 C1 7 3 20 0 125.055 129.492 -4.437 0.317 0.713 O3 C6 #10 C3 6 1 20 0 109.968 108.202 1.766 0.087 1.293 O3 C6 #10 H6 6 1 5 0 108.413 108.577 -0.164 0.000 0.781 O3 C6 #10 H7 6 1 5 0 108.341 108.577 -0.236 0.001 0.781 C3 C6 #10 H6 20 1 5 0 110.574 111.000 -0.426 0.003 0.706 C3 C6 #10 H7 20 1 5 0 110.522 111.000 -0.478 0.004 0.706 H6 C6 #10 H7 5 1 5 0 108.962 108.836 0.126 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 2.9582 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C5 O1 #1 H12 3 6 24 0 106.628 -5.320 -0.005 0.013 0.215 H12 O1 #1 C5 24 6 3 0 106.628 -5.320 0.004 -0.003 0.064 C6 O3 #3 H8 1 6 21 0 104.343 -2.160 0.016 -0.022 0.256 H8 O3 #3 C6 21 6 1 0 104.343 -2.160 0.012 -0.009 0.143 C1 N1 #4 H9 20 34 36 0 112.363 -0.163 0.034 -0.004 0.300 H9 N1 #4 C1 36 34 20 0 112.363 -0.163 -0.002 0.000 0.100 C1 N1 #4 H10 20 34 36 0 111.301 -1.225 0.034 -0.032 0.300 H10 N1 #4 C1 36 34 20 0 111.301 -1.225 0.001 0.000 0.100 C1 N1 #4 H11 20 34 36 0 110.243 -2.283 0.034 -0.059 0.300 H11 N1 #4 C1 36 34 20 0 110.243 -2.283 0.014 -0.008 0.100 H9 N1 #4 H10 36 34 36 0 107.081 -0.706 -0.002 0.000 0.087 H10 N1 #4 H9 36 34 36 0 107.081 -0.706 0.001 0.000 0.087 H9 N1 #4 H11 36 34 36 0 107.478 -0.309 -0.002 0.000 0.087 H11 N1 #4 H9 36 34 36 0 107.478 -0.309 0.014 -0.001 0.087 H10 N1 #4 H11 36 34 36 0 108.185 0.398 0.001 0.000 0.087 H11 N1 #4 H10 36 34 36 0 108.185 0.398 0.014 0.001 0.087 N1 C1 #5 C2 34 20 20 0 111.616 0.473 0.034 0.012 0.300 C2 C1 #5 N1 20 20 34 0 111.616 0.473 0.026 0.009 0.300 N1 C1 #5 C4 34 20 20 0 111.527 0.384 0.034 0.010 0.300 C4 C1 #5 N1 20 20 34 0 111.527 0.384 0.025 0.007 0.300 N1 C1 #5 C5 34 20 3 0 107.667 0.000 0.034 0.000 0.300 C5 C1 #5 N1 3 20 34 0 107.667 0.000 0.046 0.000 0.300 C2 C1 #5 C4 20 20 20 4 88.046 -2.248 0.026 -0.042 0.283 C4 C1 #5 C2 20 20 20 4 88.046 -2.248 0.025 -0.040 0.283 C2 C1 #5 C5 20 20 3 0 116.981 -1.292 0.026 -0.025 0.300 C5 C1 #5 C2 3 20 20 0 116.981 -1.292 0.046 -0.045 0.300 C4 C1 #5 C5 20 20 3 0 120.006 1.733 0.025 0.033 0.300 C5 C1 #5 C4 3 20 20 0 120.006 1.733 0.046 0.060 0.300 C1 C2 #6 C3 20 20 20 4 89.139 -1.155 0.026 -0.021 0.283 C3 C2 #6 C1 20 20 20 4 89.139 -1.155 0.024 -0.019 0.283 C1 C2 #6 H1 20 20 5 0 113.603 -0.337 0.026 -0.002 0.079 H1 C2 #6 C1 5 20 20 0 113.603 -0.337 0.004 0.000 0.101 C1 C2 #6 H2 20 20 5 0 116.384 2.444 0.026 0.013 0.079 H2 C2 #6 C1 5 20 20 0 116.384 2.444 0.002 0.001 0.101 C3 C2 #6 H1 20 20 5 0 113.185 -0.755 0.024 -0.004 0.079 H1 C2 #6 C3 5 20 20 0 113.185 -0.755 0.004 -0.001 0.101 C3 C2 #6 H2 20 20 5 0 115.962 2.022 0.024 0.009 0.079 H2 C2 #6 C3 5 20 20 0 115.962 2.022 0.002 0.001 0.101 H1 C2 #6 H2 5 20 5 0 107.871 -1.236 0.004 -0.002 0.182 H2 C2 #6 H1 5 20 5 0 107.871 -1.236 0.002 -0.001 0.182 C2 C3 #7 C4 20 20 20 4 88.162 -2.132 0.024 -0.036 0.283 C4 C3 #7 C2 20 20 20 4 88.162 -2.132 0.025 -0.037 0.283 C2 C3 #7 C6 20 20 1 0 117.087 3.774 0.024 0.001 0.004 C6 C3 #7 C2 1 20 20 0 117.087 3.774 0.022 0.038 0.179 C2 C3 #7 H3 20 20 5 0 112.258 -1.682 0.024 -0.008 0.079 H3 C3 #7 C2 5 20 20 0 112.258 -1.682 0.005 -0.002 0.101 C4 C3 #7 C6 20 20 1 0 117.328 4.015 0.025 0.001 0.004 C6 C3 #7 C4 1 20 20 0 117.328 4.015 0.022 0.040 0.179 C4 C3 #7 H3 20 20 5 0 112.211 -1.729 0.025 -0.008 0.079 H3 C3 #7 C4 5 20 20 0 112.211 -1.729 0.005 -0.002 0.101 C6 C3 #7 H3 1 20 5 0 108.683 -5.374 0.022 -0.088 0.290 H3 C3 #7 C6 5 20 1 0 108.683 -5.374 0.005 -0.007 0.098 C1 C4 #8 C3 20 20 20 4 89.133 -1.161 0.025 -0.021 0.283 C3 C4 #8 C1 20 20 20 4 89.133 -1.161 0.025 -0.020 0.283 C1 C4 #8 H4 20 20 5 0 114.456 0.516 0.025 0.003 0.079 H4 C4 #8 C1 5 20 20 0 114.456 0.516 0.003 0.000 0.101 C1 C4 #8 H5 20 20 5 0 116.238 2.298 0.025 0.012 0.079 H5 C4 #8 C1 5 20 20 0 116.238 2.298 0.002 0.001 0.101 C3 C4 #8 H4 20 20 5 0 112.903 -1.037 0.025 -0.005 0.079 H4 C4 #8 C3 5 20 20 0 112.903 -1.037 0.003 -0.001 0.101 C3 C4 #8 H5 20 20 5 0 115.757 1.817 0.025 0.009 0.079 H5 C4 #8 C3 5 20 20 0 115.757 1.817 0.002 0.001 0.101 H4 C4 #8 H5 5 20 5 0 107.704 -1.403 0.003 -0.002 0.182 H5 C4 #8 H4 5 20 5 0 107.704 -1.403 0.002 -0.001 0.182 O1 C5 #9 O2 6 3 7 0 119.824 -4.601 -0.005 0.026 0.494 O2 C5 #9 O1 7 3 6 0 119.824 -4.601 0.005 -0.036 0.578 O1 C5 #9 C1 6 3 20 0 115.100 1.519 -0.005 -0.005 0.300 C1 C5 #9 O1 20 3 6 0 115.100 1.519 0.046 0.053 0.300 O2 C5 #9 C1 7 3 20 0 125.055 -4.437 0.005 -0.053 0.865 C1 C5 #9 O2 20 3 7 0 125.055 -4.437 0.046 0.093 -0.181 O3 C6 #10 C3 6 1 20 0 109.968 1.766 0.016 0.021 0.300 C3 C6 #10 O3 20 1 6 0 109.968 1.766 0.022 0.030 0.300 O3 C6 #10 H6 6 1 5 0 108.413 -0.164 0.016 -0.003 0.436 H6 C6 #10 O3 5 1 6 0 108.413 -0.164 0.001 0.000 0.013 O3 C6 #10 H7 6 1 5 0 108.341 -0.236 0.016 -0.004 0.436 H7 C6 #10 O3 5 1 6 0 108.341 -0.236 0.001 0.000 0.013 C3 C6 #10 H6 20 1 5 0 110.574 -0.426 0.022 -0.008 0.327 H6 C6 #10 C3 5 1 20 0 110.574 -0.426 0.001 0.000 0.069 C3 C6 #10 H7 20 1 5 0 110.522 -0.478 0.022 -0.009 0.327 H7 C6 #10 C3 5 1 20 0 110.522 -0.478 0.001 0.000 0.069 H6 C6 #10 H7 5 1 5 0 108.962 0.126 0.001 0.000 0.115 H7 C6 #10 H6 5 1 5 0 108.962 0.126 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1977 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C5 O2 C1 #5 6 3 7 20 -1.453 0.007 0.141 O1 C5 C1 O2 #2 6 3 20 7 1.392 0.006 0.141 O2 C5 C1 O1 #1 7 3 20 6 -1.540 0.007 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0198 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C5 #9 C1 #5 N1 6 3 20 34 0 -153.743 -0.121 0.000 0.000 -0.300 O1 C5 #9 C1 #5 C2 6 3 20 20 0 79.673 -0.073 0.000 0.000 -0.300 O1 C5 #9 C1 #5 C4 6 3 20 20 0 -24.793 -0.190 0.000 0.000 -0.300 O2 C5 #9 O1 #1 H12 7 3 6 24 0 1.808 1.610 1.662 6.152 -0.058 O2 C5 #9 C1 #5 N1 7 3 20 34 0 24.557 0.325 0.000 0.400 0.400 O2 C5 #9 C1 #5 C2 7 3 20 20 0 -102.027 0.000 0.000 0.000 0.000 O2 C5 #9 C1 #5 C4 7 3 20 20 0 153.506 0.000 0.000 0.000 0.000 O3 C6 #10 C3 #7 C2 6 1 20 20 0 50.739 0.020 0.000 0.000 0.350 O3 C6 #10 C3 #7 C4 6 1 20 20 0 -52.190 0.014 0.000 0.000 0.350 O3 C6 #10 C3 #7 H3 6 1 20 5 0 179.206 0.000 0.000 0.000 0.350 N1 C1 #5 C2 #6 C3 34 20 20 20 0 94.782 0.125 0.000 0.000 0.200 N1 C1 #5 C2 #6 H1 34 20 20 5 0 -150.186 0.099 0.000 0.000 0.200 N1 C1 #5 C2 #6 H2 34 20 20 5 0 -23.987 0.131 0.000 0.000 0.200 N1 C1 #5 C4 #8 C3 34 20 20 20 0 -94.879 0.125 0.000 0.000 0.200 N1 C1 #5 C4 #8 H4 34 20 20 5 0 150.243 0.099 0.000 0.000 0.200 N1 C1 #5 C4 #8 H5 34 20 20 5 0 23.616 0.133 0.000 0.000 0.200 C1 C2 #6 C3 #7 C4 20 20 20 20 4 17.646 0.000 0.000 0.000 0.000 C1 C2 #6 C3 #7 C6 20 20 20 1 0 -102.321 0.026 -0.063 -0.064 0.140 C1 C2 #6 C3 #7 H3 20 20 20 5 0 130.946 0.273 -0.057 0.000 0.307 C1 C4 #8 C3 #7 C2 20 20 20 20 4 -17.656 0.000 0.000 0.000 0.000 C1 C4 #8 C3 #7 C6 20 20 20 1 0 102.096 0.025 -0.063 -0.064 0.140 C1 C4 #8 C3 #7 H3 20 20 20 5 0 -131.000 0.272 -0.057 0.000 0.307 C1 C5 #9 O1 #1 H12 20 3 6 24 0 -179.796 0.000 0.000 5.500 0.000 C2 C1 #5 N1 #4 H9 20 20 34 36 0 -164.949 0.029 0.000 0.000 0.198 C2 C1 #5 N1 #4 H10 20 20 34 36 0 74.964 0.029 0.000 0.000 0.198 C2 C1 #5 N1 #4 H11 20 20 34 36 0 -45.089 0.029 0.000 0.000 0.198 C2 C1 #5 C4 #8 C3 20 20 20 20 4 17.627 0.000 0.000 0.000 0.000 C2 C1 #5 C4 #8 H4 20 20 20 5 0 -97.251 0.185 -0.057 0.000 0.307 C2 C1 #5 C4 #8 H5 20 20 20 5 0 136.122 0.248 -0.057 0.000 0.307 C2 C3 #7 C4 #8 H4 20 20 20 5 0 98.645 0.196 -0.057 0.000 0.307 C2 C3 #7 C4 #8 H5 20 20 20 5 0 -136.578 0.245 -0.057 0.000 0.307 C2 C3 #7 C6 #10 H6 20 20 1 5 0 170.432 0.022 0.000 0.000 0.361 C2 C3 #7 C6 #10 H7 20 20 1 5 0 -68.832 0.019 0.000 0.000 0.361 C3 C2 #6 C1 #5 C4 20 20 20 20 4 -17.639 0.000 0.000 0.000 0.000 C3 C2 #6 C1 #5 C5 20 20 20 3 0 -140.603 0.000 0.000 0.000 0.000 C3 C4 #8 C1 #5 C5 20 20 20 3 0 137.926 0.000 0.000 0.000 0.000 C3 C6 #10 O3 #3 H8 20 1 6 21 0 -179.641 0.000 0.000 0.000 0.200 C4 C1 #5 N1 #4 H9 20 20 34 36 0 -68.237 0.009 0.000 0.000 0.198 C4 C1 #5 N1 #4 H10 20 20 34 36 0 171.676 0.009 0.000 0.000 0.198 C4 C1 #5 N1 #4 H11 20 20 34 36 0 51.622 0.009 0.000 0.000 0.198 C4 C1 #5 C2 #6 H1 20 20 20 5 0 97.394 0.187 -0.057 0.000 0.307 C4 C1 #5 C2 #6 H2 20 20 20 5 0 -136.408 0.246 -0.057 0.000 0.307 C4 C3 #7 C2 #6 H1 20 20 20 5 0 -97.770 0.190 -0.057 0.000 0.307 C4 C3 #7 C2 #6 H2 20 20 20 5 0 136.789 0.244 -0.057 0.000 0.307 C4 C3 #7 C6 #10 H6 20 20 1 5 0 67.503 0.014 0.000 0.000 0.361 C4 C3 #7 C6 #10 H7 20 20 1 5 0 -171.761 0.017 0.000 0.000 0.361 C5 C1 #5 N1 #4 H9 3 20 34 36 0 65.380 0.004 0.000 0.000 0.198 C5 C1 #5 N1 #4 H10 3 20 34 36 0 -54.707 0.004 0.000 0.000 0.198 C5 C1 #5 N1 #4 H11 3 20 34 36 0 -174.761 0.004 0.000 0.000 0.198 C5 C1 #5 C2 #6 H1 3 20 20 5 0 -25.571 0.051 0.000 0.000 0.083 C5 C1 #5 C2 #6 H2 3 20 20 5 0 100.628 0.063 0.000 0.000 0.083 C5 C1 #5 C4 #8 H4 3 20 20 5 0 23.048 0.056 0.000 0.000 0.083 C5 C1 #5 C4 #8 H5 3 20 20 5 0 -103.579 0.069 0.000 0.000 0.083 C6 C3 #7 C2 #6 H1 1 20 20 5 0 142.263 0.279 0.067 0.081 0.347 C6 C3 #7 C2 #6 H2 1 20 20 5 0 16.822 0.356 0.067 0.081 0.347 C6 C3 #7 C4 #8 H4 1 20 20 5 0 -141.603 0.286 0.067 0.081 0.347 C6 C3 #7 C4 #8 H5 1 20 20 5 0 -16.826 0.356 0.067 0.081 0.347 H1 C2 #6 C3 #7 H3 5 20 20 5 0 15.529 0.358 0.000 0.000 0.424 H2 C2 #6 C3 #7 H3 5 20 20 5 0 -109.911 0.395 0.000 0.000 0.424 H3 C3 #7 C4 #8 H4 5 20 20 5 0 -14.699 0.364 0.000 0.000 0.424 H3 C3 #7 C4 #8 H5 5 20 20 5 0 110.078 0.396 0.000 0.000 0.424 H3 C3 #7 C6 #10 H6 5 20 1 5 0 -61.101 0.000 0.000 0.000 0.344 H3 C3 #7 C6 #10 H7 5 20 1 5 0 59.635 0.000 0.000 0.000 0.344 H6 C6 #10 O3 #3 H8 5 1 6 21 0 59.359 0.246 0.596 -0.276 0.346 H7 C6 #10 O3 #3 H8 5 1 6 21 0 -58.751 0.251 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 8.3589 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -9.140 11.944 30.108 -18.164 -23.365 2.280 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 O1 #1 3.663 -0.070 0.093 -0.164 35.836 3.742 0.071 N1 #4 O2 #2 2.813 0.964 1.814 -0.850 40.757 3.717 0.070 N1 #4 O3 #3 2.561 3.186 4.828 -1.642 71.081 3.742 0.071 C1 #5 O3 #3 3.063 0.306 0.829 -0.524 -38.077 3.771 0.068 C2 #6 O1 #1 3.308 0.025 0.343 -0.319 0.000 3.771 0.068 C2 #6 O2 #2 3.523 -0.054 0.144 -0.199 0.000 3.747 0.067 C2 #6 O3 #3 2.962 0.546 1.196 -0.650 0.000 3.771 0.068 C3 #7 O1 #1 3.962 -0.062 0.036 -0.098 0.000 3.771 0.068 C3 #7 N1 #4 3.002 0.801 1.580 -0.779 0.000 3.914 0.070 C4 #8 O1 #1 2.979 0.499 1.126 -0.627 0.000 3.771 0.068 C4 #8 O2 #2 3.818 -0.065 0.052 -0.118 0.000 3.747 0.067 C4 #8 O3 #3 2.980 0.496 1.122 -0.626 0.000 3.771 0.068 C5 #9 C3 #7 3.574 -0.020 0.245 -0.265 0.000 3.961 0.068 C6 #10 N1 #4 3.340 0.096 0.488 -0.392 -22.543 3.914 0.070 C6 #10 C1 #5 3.176 0.348 0.896 -0.547 11.348 3.938 0.068 H1 #11 O1 #1 3.082 -0.024 0.092 -0.116 0.000 3.325 0.035 H1 #11 N1 #4 3.439 -0.028 0.047 -0.075 0.000 3.563 0.030 H1 #11 C4 #8 2.752 0.336 0.656 -0.320 0.000 3.599 0.028 H1 #11 C5 #9 2.786 0.316 0.623 -0.307 0.000 3.633 0.027 H1 #11 C6 #10 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H2 #12 O3 #3 2.844 0.045 0.240 -0.195 0.000 3.325 0.035 H2 #12 N1 #4 2.666 0.479 0.868 -0.389 0.000 3.563 0.030 H2 #12 C4 #8 3.084 0.034 0.187 -0.153 0.000 3.599 0.028 H2 #12 C5 #9 3.320 -0.014 0.085 -0.099 0.000 3.633 0.027 H2 #12 C6 #10 2.770 0.306 0.612 -0.306 0.000 3.599 0.028 H3 #13 O3 #3 3.363 -0.035 0.031 -0.066 0.000 3.325 0.035 H3 #13 C1 #5 3.047 0.049 0.215 -0.166 0.000 3.599 0.028 H3 #13 H1 #11 2.413 0.097 0.263 -0.166 0.000 2.970 0.022 H3 #13 H2 #12 2.943 -0.022 0.024 -0.046 0.000 2.970 0.022 H4 #14 O1 #1 2.597 0.309 0.659 -0.350 0.000 3.325 0.035 H4 #14 N1 #4 3.443 -0.028 0.046 -0.074 0.000 3.563 0.030 H4 #14 C2 #6 2.758 0.327 0.642 -0.315 0.000 3.599 0.028 H4 #14 C5 #9 2.856 0.218 0.480 -0.262 0.000 3.633 0.027 H4 #14 C6 #10 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028 H4 #14 H1 #11 2.961 -0.022 0.022 -0.044 0.000 2.970 0.022 H4 #14 H3 #13 2.406 0.102 0.271 -0.169 0.000 2.970 0.022 H5 #15 O3 #3 2.872 0.031 0.214 -0.183 0.000 3.325 0.035 H5 #15 N1 #4 2.659 0.494 0.889 -0.395 0.000 3.563 0.030 H5 #15 C2 #6 3.082 0.035 0.189 -0.154 0.000 3.599 0.028 H5 #15 C5 #9 3.381 -0.020 0.068 -0.088 0.000 3.633 0.027 H5 #15 C6 #10 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H5 #15 H3 #13 2.942 -0.022 0.024 -0.046 0.000 2.970 0.022 H6 #16 C1 #5 3.892 -0.023 0.010 -0.034 0.000 3.599 0.028 H6 #16 C2 #6 3.548 -0.028 0.034 -0.062 0.000 3.599 0.028 H6 #16 C4 #8 2.957 0.101 0.302 -0.201 0.000 3.599 0.028 H6 #16 H3 #13 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H6 #16 H5 #15 2.800 -0.018 0.045 -0.063 0.000 2.970 0.022 H7 #17 C2 #6 2.962 0.097 0.296 -0.199 0.000 3.599 0.028 H7 #17 C4 #8 3.552 -0.028 0.033 -0.061 0.000 3.599 0.028 H7 #17 H2 #12 2.812 -0.019 0.043 -0.062 0.000 2.970 0.022 H7 #17 H3 #13 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H8 #18 N1 #4 3.417 -0.032 0.018 -0.050 -31.493 3.252 0.035 H8 #18 C3 #7 3.246 -0.033 0.037 -0.070 0.000 3.276 0.033 H8 #18 H6 #16 2.252 0.109 0.279 -0.171 0.000 2.792 0.021 H8 #18 H7 #17 2.247 0.113 0.286 -0.173 0.000 2.792 0.021 H9 #19 C2 #6 3.415 -0.031 0.019 -0.050 0.000 3.276 0.033 H9 #19 C4 #8 2.826 0.030 0.203 -0.173 0.000 3.276 0.033 H9 #19 C5 #9 2.748 0.087 0.302 -0.215 26.715 3.299 0.033 H9 #19 H5 #15 2.638 -0.018 0.043 -0.061 0.000 2.792 0.021 H10 #20 O2 #2 2.567 -0.017 0.010 -0.028 -32.552 2.443 0.019 H10 #20 C2 #6 2.870 0.013 0.170 -0.156 0.000 3.276 0.033 H10 #20 C4 #8 3.418 -0.031 0.019 -0.050 0.000 3.276 0.033 H10 #20 C5 #9 2.649 0.182 0.454 -0.272 27.696 3.299 0.033 H10 #20 H2 #12 2.716 -0.021 0.030 -0.051 0.000 2.792 0.021 H11 #21 O3 #3 1.586 1.553 2.203 -0.650 -62.100 2.469 0.019 H11 #21 C2 #6 2.633 0.181 0.454 -0.273 0.000 3.276 0.033 H11 #21 C3 #7 2.763 0.064 0.264 -0.200 0.000 3.276 0.033 H11 #21 C4 #8 2.676 0.133 0.379 -0.246 0.000 3.276 0.033 H11 #21 C5 #9 3.403 -0.031 0.022 -0.053 21.650 3.299 0.033 H11 #21 C6 #10 2.624 0.192 0.471 -0.279 15.646 3.276 0.033 H11 #21 H2 #12 2.586 -0.014 0.055 -0.070 0.000 2.792 0.021 H11 #21 H5 #15 2.659 -0.019 0.039 -0.058 0.000 2.792 0.021 H11 #21 H8 #18 2.386 -0.011 0.068 -0.078 24.537 2.614 0.022 H12 #22 O2 #2 2.246 -0.011 0.055 -0.066 -30.913 2.443 0.019 H12 #22 C1 #5 3.304 -0.033 0.030 -0.063 19.492 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ETHYL 3-AMINO-2-HYDROXY-2,5-DIMETHYL-2H-PYRROLE-4-CARBOXYLA 981051413 New Structure Name/Conformational Index: FITGIY RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=C C1 #2 C=N C2 #3 CR C3 #4 C=C C4 #5 COO O1 #6 O=CO O2 #7 OC=O C5 #8 CR C6 #9 CR C7 #10 C=C N2 #11 NC=C C8 #12 CR C9 #13 CR O3 #14 OR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HNCC H10 #24 HNCC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 C1 #2 3 C2 #3 1 C3 #4 2 C4 #5 3 O1 #6 7 O2 #7 6 C5 #8 1 C6 #9 1 C7 #10 2 N2 #11 40 C8 #12 1 C9 #13 1 O3 #14 6 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 28 H10 #24 28 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 O1 #6 0.000 O2 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 N2 #11 0.000 C8 #12 0.000 C9 #13 0.000 O3 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.696 C1 #2 0.375 C2 #3 0.061 C3 #4 0.029 C4 #5 0.706 O1 #6 -0.570 O2 #7 -0.430 C5 #8 0.280 C6 #9 0.000 C7 #10 -0.038 N2 #11 -0.900 C8 #12 0.664 C9 #13 0.000 O3 #14 -0.680 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.400 H10 #24 0.400 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 3.76803 Bond Stretching 0.96801 Angle Bending 12.01915 Out-of-Plane Bending -1.08146 Stretch-Bend -0.36977 Bond Torsion Rotatable Bonds 3.91892 Ring Bonds -1.02190 Total Torsion 2.89703 Nonbonded vdW Repulsion 33.73491 vdW Attraction -22.07152 Net vdW 11.66339 Electrostatic -22.32831 RMS gradient = 3.61E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 9 3 0 1.305 1.290 0.015 0.164 10.077 N1 #1 C8 #12 9 1 0 1.469 1.458 0.011 0.043 4.763 C1 #2 C2 #3 3 1 0 1.500 1.492 0.008 0.020 4.190 C1 #2 C3 #4 3 2 1 1.468 1.468 0.000 0.000 4.565 C2 #3 H1 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #3 H2 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #3 H3 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #4 C4 #5 2 3 1 1.463 1.468 -0.005 0.008 4.565 C3 #4 C7 #10 2 2 0 1.339 1.333 0.006 0.022 9.505 C4 #5 O1 #6 3 7 0 1.224 1.222 0.002 0.002 12.950 C4 #5 O2 #7 3 6 0 1.354 1.355 -0.001 0.000 5.801 O2 #7 C5 #8 6 1 0 1.433 1.418 0.015 0.084 5.047 C5 #8 C6 #9 1 1 0 1.516 1.508 0.008 0.020 4.258 C5 #8 H4 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #8 H5 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #9 H6 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #9 H7 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #9 H8 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #10 N2 #11 2 40 0 1.386 1.370 0.016 0.112 6.110 C7 #10 C8 #12 2 1 0 1.516 1.482 0.034 0.351 4.539 N2 #11 H9 #23 40 28 0 1.024 1.018 0.006 0.015 6.576 N2 #11 H10 #24 40 28 0 1.023 1.018 0.005 0.011 6.576 C8 #12 C9 #13 1 1 0 1.526 1.508 0.018 0.094 4.258 C8 #12 O3 #14 1 6 0 1.415 1.418 -0.003 0.002 5.047 C9 #13 H11 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #13 H12 #26 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #13 H13 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 O3 #14 H14 #28 6 21 0 0.973 0.972 0.001 0.000 7.794 TOTAL BOND STRAIN ENERGY = 0.9680 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C8 3 9 1 0 103.903 106.409 -2.506 0.123 0.878 N1 C1 #2 C2 9 3 1 0 120.073 119.788 0.285 0.002 0.978 N1 C1 #2 C3 9 3 2 1 117.627 122.253 -4.626 0.402 0.831 C2 C1 #2 C3 1 3 2 1 122.294 116.853 5.441 0.691 1.106 C1 C2 #3 H1 3 1 5 0 110.167 108.385 1.782 0.045 0.650 C1 C2 #3 H2 3 1 5 0 110.078 108.385 1.693 0.040 0.650 C1 C2 #3 H3 3 1 5 0 109.760 108.385 1.375 0.027 0.650 H1 C2 #3 H2 5 1 5 0 108.286 108.836 -0.550 0.003 0.516 H1 C2 #3 H3 5 1 5 0 110.075 108.836 1.239 0.017 0.516 H2 C2 #3 H3 5 1 5 0 108.441 108.836 -0.395 0.002 0.516 C1 C3 #4 C4 3 2 3 2 131.241 120.370 10.871 2.042 0.853 C1 C3 #4 C7 3 2 2 1 102.868 111.297 -8.429 0.899 0.545 C4 C3 #4 C7 3 2 2 1 125.859 111.297 14.562 2.276 0.545 C3 C4 #5 O1 2 3 7 1 123.980 122.623 1.357 0.037 0.936 C3 C4 #5 O2 2 3 6 1 110.741 106.510 4.231 0.355 0.932 O1 C4 #5 O2 7 3 6 0 125.277 124.425 0.852 0.018 1.155 C4 O2 #7 C5 3 6 1 0 114.426 108.055 6.371 0.785 0.923 O2 C5 #8 C6 6 1 1 0 108.070 108.133 -0.063 0.000 0.992 O2 C5 #8 H4 6 1 5 0 109.734 108.577 1.157 0.023 0.781 O2 C5 #8 H5 6 1 5 0 109.706 108.577 1.129 0.022 0.781 C6 C5 #8 H4 1 1 5 0 109.751 110.549 -0.798 0.009 0.636 C6 C5 #8 H5 1 1 5 0 109.795 110.549 -0.754 0.008 0.636 H4 C5 #8 H5 5 1 5 0 109.762 108.836 0.926 0.010 0.516 C5 C6 #9 H6 1 1 5 0 110.599 110.549 0.050 0.000 0.636 C5 C6 #9 H7 1 1 5 0 110.599 110.549 0.050 0.000 0.636 C5 C6 #9 H8 1 1 5 0 110.920 110.549 0.371 0.002 0.636 H6 C6 #9 H7 5 1 5 0 106.875 108.836 -1.961 0.044 0.516 H6 C6 #9 H8 5 1 5 0 108.863 108.836 0.027 0.000 0.516 H7 C6 #9 H8 5 1 5 0 108.874 108.836 0.038 0.000 0.516 C3 C7 #10 N2 2 2 40 0 129.090 126.830 2.260 0.085 0.773 C3 C7 #10 C8 2 2 1 0 110.130 122.141 -12.011 2.303 0.672 N2 C7 #10 C8 40 2 1 0 120.743 118.515 2.228 0.105 0.982 C7 N2 #11 H9 2 40 28 0 112.596 111.053 1.543 0.040 0.767 C7 N2 #11 H10 2 40 28 0 110.686 111.053 -0.367 0.002 0.767 H9 N2 #11 H10 28 40 28 0 111.817 109.160 2.657 0.085 0.560 N1 C8 #12 C7 9 1 2 0 105.459 109.577 -4.118 0.428 1.118 N1 C8 #12 C9 9 1 1 0 108.727 108.194 0.533 0.007 1.136 N1 C8 #12 O3 9 1 6 0 112.817 116.950 -4.132 0.471 1.224 C7 C8 #12 C9 2 1 1 0 112.950 109.445 3.505 0.193 0.736 C7 C8 #12 O3 2 1 6 0 108.122 108.699 -0.577 0.008 1.074 C9 C8 #12 O3 1 1 6 0 108.814 108.133 0.681 0.010 0.992 C8 C9 #13 H11 1 1 5 0 111.312 110.549 0.763 0.008 0.636 C8 C9 #13 H12 1 1 5 0 110.424 110.549 -0.125 0.000 0.636 C8 C9 #13 H13 1 1 5 0 111.923 110.549 1.374 0.026 0.636 H11 C9 #13 H12 5 1 5 0 106.562 108.836 -2.274 0.059 0.516 H11 C9 #13 H13 5 1 5 0 108.565 108.836 -0.271 0.001 0.516 H12 C9 #13 H13 5 1 5 0 107.845 108.836 -0.991 0.011 0.516 C8 O3 #14 H14 1 6 21 0 102.449 106.503 -4.054 0.294 0.793 TOTAL ANGLE STRAIN ENERGY = 12.0192 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C8 3 9 1 0 103.903 -2.506 0.015 -0.056 0.580 C8 N1 #1 C1 1 9 3 0 103.903 -2.506 0.011 -0.023 0.326 N1 C1 #2 C2 9 3 1 0 120.073 0.285 0.015 0.003 0.300 C2 C1 #2 N1 1 3 9 0 120.073 0.285 0.008 0.002 0.300 N1 C1 #2 C3 9 3 2 1 117.627 -4.626 0.015 -0.108 0.610 C3 C1 #2 N1 2 3 9 1 117.627 -4.626 0.000 0.001 0.227 C2 C1 #2 C3 1 3 2 2 122.294 5.441 0.008 0.028 0.246 C3 C1 #2 C2 2 3 1 2 122.294 5.441 0.000 -0.002 0.409 C1 C2 #3 H1 3 1 5 0 110.167 1.782 0.008 0.006 0.157 H1 C2 #3 C1 5 1 3 0 110.167 1.782 0.000 0.000 0.115 C1 C2 #3 H2 3 1 5 0 110.078 1.693 0.008 0.006 0.157 H2 C2 #3 C1 5 1 3 0 110.078 1.693 0.001 0.001 0.115 C1 C2 #3 H3 3 1 5 0 109.760 1.375 0.008 0.005 0.157 H3 C2 #3 C1 5 1 3 0 109.760 1.375 0.000 0.000 0.115 H1 C2 #3 H2 5 1 5 0 108.286 -0.550 0.000 0.000 0.115 H2 C2 #3 H1 5 1 5 0 108.286 -0.550 0.001 0.000 0.115 H1 C2 #3 H3 5 1 5 0 110.075 1.239 0.000 0.000 0.115 H3 C2 #3 H1 5 1 5 0 110.075 1.239 0.000 0.000 0.115 H2 C2 #3 H3 5 1 5 0 108.441 -0.395 0.001 0.000 0.115 H3 C2 #3 H2 5 1 5 0 108.441 -0.395 0.000 0.000 0.115 C1 C3 #4 C4 3 2 3 3 131.241 10.871 0.000 -0.002 0.300 C4 C3 #4 C1 3 2 3 3 131.241 10.871 -0.005 -0.041 0.300 C1 C3 #4 C7 3 2 2 2 102.868 -8.429 0.000 0.001 0.112 C7 C3 #4 C1 2 2 3 2 102.868 -8.429 0.006 -0.019 0.155 C4 C3 #4 C7 3 2 2 2 125.859 14.562 -0.005 -0.021 0.112 C7 C3 #4 C4 2 2 3 2 125.859 14.562 0.006 0.032 0.155 C3 C4 #5 O1 2 3 7 1 123.980 1.357 -0.005 -0.004 0.214 O1 C4 #5 C3 7 3 2 1 123.980 1.357 0.002 0.004 0.794 C3 C4 #5 O2 2 3 6 1 110.741 4.231 -0.005 -0.023 0.429 O2 C4 #5 C3 6 3 2 1 110.741 4.231 -0.001 -0.003 0.473 O1 C4 #5 O2 7 3 6 0 125.277 0.852 0.002 0.002 0.578 O2 C4 #5 O1 6 3 7 0 125.277 0.852 -0.001 -0.001 0.494 C4 O2 #7 C5 3 6 1 0 114.426 6.371 -0.001 -0.003 0.252 C5 O2 #7 C4 1 6 3 0 114.426 6.371 0.015 -0.038 -0.153 O2 C5 #8 C6 6 1 1 0 108.070 -0.063 0.015 -0.001 0.417 C6 C5 #8 O2 1 1 6 0 108.070 -0.063 0.008 0.000 0.173 O2 C5 #8 H4 6 1 5 0 109.734 1.157 0.015 0.020 0.436 H4 C5 #8 O2 5 1 6 0 109.734 1.157 0.003 0.000 0.013 O2 C5 #8 H5 6 1 5 0 109.706 1.129 0.015 0.019 0.436 H5 C5 #8 O2 5 1 6 0 109.706 1.129 0.003 0.000 0.013 C6 C5 #8 H4 1 1 5 0 109.751 -0.798 0.008 -0.004 0.227 H4 C5 #8 C6 5 1 1 0 109.751 -0.798 0.003 0.000 0.070 C6 C5 #8 H5 1 1 5 0 109.795 -0.754 0.008 -0.003 0.227 H5 C5 #8 C6 5 1 1 0 109.795 -0.754 0.003 0.000 0.070 H4 C5 #8 H5 5 1 5 0 109.762 0.926 0.003 0.001 0.115 H5 C5 #8 H4 5 1 5 0 109.762 0.926 0.003 0.001 0.115 C5 C6 #9 H6 1 1 5 0 110.599 0.050 0.008 0.000 0.227 H6 C6 #9 C5 5 1 1 0 110.599 0.050 0.002 0.000 0.070 C5 C6 #9 H7 1 1 5 0 110.599 0.050 0.008 0.000 0.227 H7 C6 #9 C5 5 1 1 0 110.599 0.050 0.002 0.000 0.070 C5 C6 #9 H8 1 1 5 0 110.920 0.371 0.008 0.002 0.227 H8 C6 #9 C5 5 1 1 0 110.920 0.371 0.001 0.000 0.070 H6 C6 #9 H7 5 1 5 0 106.875 -1.961 0.002 -0.001 0.115 H7 C6 #9 H6 5 1 5 0 106.875 -1.961 0.002 -0.001 0.115 H6 C6 #9 H8 5 1 5 0 108.863 0.027 0.002 0.000 0.115 H8 C6 #9 H6 5 1 5 0 108.863 0.027 0.001 0.000 0.115 H7 C6 #9 H8 5 1 5 0 108.874 0.038 0.002 0.000 0.115 H8 C6 #9 H7 5 1 5 0 108.874 0.038 0.001 0.000 0.115 C3 C7 #10 N2 2 2 40 0 129.090 2.260 0.006 0.009 0.289 N2 C7 #10 C3 40 2 2 0 129.090 2.260 0.016 0.036 0.390 C3 C7 #10 C8 2 2 1 0 110.130 -12.011 0.006 -0.036 0.207 C8 C7 #10 C3 1 2 2 0 110.130 -12.011 0.034 -0.208 0.203 N2 C7 #10 C8 40 2 1 0 120.743 2.228 0.016 0.027 0.300 C8 C7 #10 N2 1 2 40 0 120.743 2.228 0.034 0.057 0.300 C7 N2 #11 H9 2 40 28 0 112.596 1.543 0.016 0.021 0.342 H9 N2 #11 C7 28 40 2 0 112.596 1.543 0.006 0.003 0.156 C7 N2 #11 H10 2 40 28 0 110.686 -0.367 0.016 -0.005 0.342 H10 N2 #11 C7 28 40 2 0 110.686 -0.367 0.005 -0.001 0.156 H9 N2 #11 H10 28 40 28 0 111.817 2.657 0.006 0.004 0.094 H10 N2 #11 H9 28 40 28 0 111.817 2.657 0.005 0.003 0.094 N1 C8 #12 C7 9 1 2 0 105.459 -4.118 0.011 -0.035 0.300 C7 C8 #12 N1 2 1 9 0 105.459 -4.118 0.034 -0.105 0.300 N1 C8 #12 C9 9 1 1 0 108.727 0.533 0.011 0.005 0.300 C9 C8 #12 N1 1 1 9 0 108.727 0.533 0.018 0.007 0.300 N1 C8 #12 O3 9 1 6 0 112.817 -4.132 0.011 -0.035 0.300 O3 C8 #12 N1 6 1 9 0 112.817 -4.132 -0.003 0.008 0.300 C7 C8 #12 C9 2 1 1 0 112.950 3.505 0.034 0.059 0.197 C9 C8 #12 C7 1 1 2 0 112.950 3.505 0.018 0.021 0.136 C7 C8 #12 O3 2 1 6 0 108.122 -0.577 0.034 -0.009 0.183 O3 C8 #12 C7 6 1 2 0 108.122 -0.577 -0.003 0.001 0.387 C9 C8 #12 O3 1 1 6 0 108.814 0.681 0.018 0.005 0.173 O3 C8 #12 C9 6 1 1 0 108.814 0.681 -0.003 -0.002 0.417 C8 C9 #13 H11 1 1 5 0 111.312 0.763 0.018 0.008 0.227 H11 C9 #13 C8 5 1 1 0 111.312 0.763 0.003 0.000 0.070 C8 C9 #13 H12 1 1 5 0 110.424 -0.125 0.018 -0.001 0.227 H12 C9 #13 C8 5 1 1 0 110.424 -0.125 0.003 0.000 0.070 C8 C9 #13 H13 1 1 5 0 111.923 1.374 0.018 0.014 0.227 H13 C9 #13 C8 5 1 1 0 111.923 1.374 0.003 0.001 0.070 H11 C9 #13 H12 5 1 5 0 106.562 -2.274 0.003 -0.002 0.115 H12 C9 #13 H11 5 1 5 0 106.562 -2.274 0.003 -0.002 0.115 H11 C9 #13 H13 5 1 5 0 108.565 -0.271 0.003 0.000 0.115 H13 C9 #13 H11 5 1 5 0 108.565 -0.271 0.003 0.000 0.115 H12 C9 #13 H13 5 1 5 0 107.845 -0.991 0.003 -0.001 0.115 H13 C9 #13 H12 5 1 5 0 107.845 -0.991 0.003 -0.001 0.115 C8 O3 #14 H14 1 6 21 0 102.449 -4.054 -0.003 0.007 0.256 H14 O3 #14 C8 21 6 1 0 102.449 -4.054 0.001 -0.001 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3698 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C3 #4 9 3 1 2 0.767 0.002 0.130 N1 C1 C3 C2 #3 9 3 2 1 -0.749 0.002 0.130 C2 C1 C3 N1 #1 1 3 2 9 0.785 0.002 0.130 C1 C3 C4 C7 #10 3 2 3 2 1.957 0.002 0.020 C1 C3 C7 C4 #5 3 2 2 3 -1.510 0.001 0.020 C4 C3 C7 C1 #2 3 2 2 3 1.816 0.001 0.020 C3 C4 O1 O2 #7 2 3 7 6 0.347 0.000 0.127 C3 C4 O2 O1 #6 2 3 6 7 -0.307 0.000 0.127 O1 C4 O2 C3 #4 7 3 6 2 0.352 0.000 0.127 C3 C7 N2 C8 #12 2 2 40 1 2.080 0.002 0.020 C3 C7 C8 N2 #11 2 2 1 40 -1.719 0.001 0.020 N2 C7 C8 C3 #4 40 2 1 2 1.878 0.002 0.020 C7 N2 H9 H10 #24 2 40 28 28 49.209 -0.372 -0.007 C7 N2 H10 H9 #23 2 40 28 28 -48.344 -0.359 -0.007 H9 N2 H10 C7 #10 28 40 28 2 48.842 -0.366 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0815 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #3 H1 9 3 1 5 0 -125.738 0.557 0.000 0.400 0.300 N1 C1 #2 C2 #3 H2 9 3 1 5 0 -6.389 0.297 0.000 0.400 0.300 N1 C1 #2 C2 #3 H3 9 3 1 5 0 112.897 0.629 0.000 0.400 0.300 N1 C1 #2 C3 #4 C4 9 3 2 3 1 177.901 0.003 0.000 2.500 0.000 N1 C1 #2 C3 #4 C7 9 3 2 2 1 -0.091 0.777 0.296 1.514 0.481 N1 C8 #12 C7 #10 C3 9 1 2 2 5 1.109 -0.649 0.000 0.000 -0.650 N1 C8 #12 C7 #10 N2 9 1 2 40 0 -176.890 0.000 0.000 0.000 0.000 N1 C8 #12 C9 #13 H11 9 1 1 5 0 179.448 0.000 0.000 0.000 0.300 N1 C8 #12 C9 #13 H12 9 1 1 5 0 61.299 0.000 0.000 0.000 0.300 N1 C8 #12 C9 #13 H13 9 1 1 5 0 -58.856 0.000 0.000 0.000 0.300 N1 C8 #12 O3 #14 H14 9 1 6 21 0 -23.840 0.132 0.000 0.000 0.200 C1 N1 #1 C8 #12 C7 3 9 1 2 5 -1.074 0.000 0.000 0.000 0.000 C1 N1 #1 C8 #12 C9 3 9 1 1 0 120.320 0.000 0.000 0.000 0.000 C1 N1 #1 C8 #12 O3 3 9 1 6 0 -118.879 0.000 0.000 0.000 0.000 C1 C3 #4 C4 #5 O1 3 2 3 7 1 -163.206 0.209 0.000 2.500 0.000 C1 C3 #4 C4 #5 O2 3 2 3 6 1 17.165 0.218 0.000 2.500 0.000 C1 C3 #4 C7 #10 N2 3 2 2 40 0 177.141 0.030 0.000 12.000 0.000 C1 C3 #4 C7 #10 C8 3 2 2 1 5 -0.643 0.002 0.000 12.000 0.000 C2 C1 #2 N1 #1 C8 1 3 9 1 0 179.912 0.000 0.000 16.000 0.000 C2 C1 #2 C3 #4 C4 1 3 2 3 1 -1.212 0.001 0.000 2.500 0.000 C2 C1 #2 C3 #4 C7 1 3 2 2 1 -179.204 0.000 -0.325 1.553 -0.487 C3 C1 #2 N1 #1 C8 2 3 9 1 5 0.778 0.002 0.000 12.000 0.000 C3 C1 #2 C2 #3 H1 2 3 1 5 2 53.355 0.003 0.000 0.000 0.115 C3 C1 #2 C2 #3 H2 2 3 1 5 2 172.703 0.004 0.000 0.000 0.115 C3 C1 #2 C2 #3 H3 2 3 1 5 2 -68.010 0.005 0.000 0.000 0.115 C3 C4 #5 O2 #7 C5 2 3 6 1 2 179.389 0.001 0.000 5.500 0.000 C3 C7 #10 N2 #11 H9 2 2 40 28 0 -18.017 -0.061 0.000 3.756 -0.530 C3 C7 #10 N2 #11 H10 2 2 40 28 0 -143.993 0.951 0.000 3.756 -0.530 C3 C7 #10 C8 #12 C9 2 2 1 1 0 -117.501 -0.545 -0.494 0.274 -0.630 C3 C7 #10 C8 #12 O3 2 2 1 6 0 122.031 -0.652 0.425 0.168 -0.875 C4 C3 #4 C7 #10 N2 3 2 2 40 0 -0.996 0.004 0.000 12.000 0.000 C4 C3 #4 C7 #10 C8 3 2 2 1 0 -178.781 0.005 0.000 12.000 0.000 C4 O2 #7 C5 #8 C6 3 6 1 1 0 179.679 0.000 -0.547 0.000 0.320 C4 O2 #7 C5 #8 H4 3 6 1 5 0 60.031 0.429 0.572 0.000 -0.304 C4 O2 #7 C5 #8 H5 3 6 1 5 0 -60.634 0.426 0.572 0.000 -0.304 O1 C4 #5 C3 #4 C7 7 3 2 2 1 14.379 0.478 0.362 1.978 0.000 O1 C4 #5 O2 #7 C5 7 3 6 1 0 -0.235 -0.253 0.682 7.184 -0.935 O2 C4 #5 C3 #4 C7 6 3 2 2 1 -165.251 0.093 -0.143 1.466 0.000 O2 C5 #8 C6 #9 H6 6 1 1 5 0 59.130 0.295 -0.654 1.072 0.279 O2 C5 #8 C6 #9 H7 6 1 1 5 0 -59.071 0.294 -0.654 1.072 0.279 O2 C5 #8 C6 #9 H8 6 1 1 5 0 -179.977 0.000 -0.654 1.072 0.279 C7 C8 #12 C9 #13 H11 2 1 1 5 0 -63.860 -0.099 0.321 -0.411 0.144 C7 C8 #12 C9 #13 H12 2 1 1 5 0 177.991 0.000 0.321 -0.411 0.144 C7 C8 #12 C9 #13 H13 2 1 1 5 0 57.835 -0.048 0.321 -0.411 0.144 C7 C8 #12 O3 #14 H14 2 1 6 21 0 -140.069 0.106 0.102 0.460 -0.128 N2 C7 #10 C8 #12 C9 40 2 1 1 0 64.500 0.000 0.000 0.000 0.000 N2 C7 #10 C8 #12 O3 40 2 1 6 0 -55.968 0.000 0.000 0.000 0.000 C8 C7 #10 N2 #11 H9 1 2 40 28 0 159.562 0.451 0.000 3.700 0.000 C8 C7 #10 N2 #11 H10 1 2 40 28 0 33.587 1.132 0.000 3.700 0.000 C9 C8 #12 O3 #14 H14 1 1 6 21 0 96.911 0.427 0.000 0.270 0.237 O3 C8 #12 C9 #13 H11 6 1 1 5 0 56.213 0.234 -0.654 1.072 0.279 O3 C8 #12 C9 #13 H12 6 1 1 5 0 -61.936 0.355 -0.654 1.072 0.279 O3 C8 #12 C9 #13 H13 6 1 1 5 0 177.908 0.002 -0.654 1.072 0.279 H4 C5 #8 C6 #9 H6 5 1 1 5 0 178.767 0.000 0.284 -1.386 0.314 H4 C5 #8 C6 #9 H7 5 1 1 5 0 60.567 -0.839 0.284 -1.386 0.314 H4 C5 #8 C6 #9 H8 5 1 1 5 0 -60.340 -0.834 0.284 -1.386 0.314 H5 C5 #8 C6 #9 H6 5 1 1 5 0 -60.500 -0.838 0.284 -1.386 0.314 H5 C5 #8 C6 #9 H7 5 1 1 5 0 -178.700 0.000 0.284 -1.386 0.314 H5 C5 #8 C6 #9 H8 5 1 1 5 0 60.393 -0.836 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 2.8970 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -6.746 11.663 33.735 -22.072 -22.328 3.919 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 N1 #1 3.784 -0.067 0.099 -0.166 -31.904 3.892 0.069 C4 #5 C2 #3 3.238 0.270 0.772 -0.502 3.260 3.961 0.068 O1 #6 C1 #2 3.754 -0.066 0.071 -0.136 -13.980 3.776 0.066 O2 #7 N1 #1 4.219 -0.047 0.012 -0.059 23.279 3.682 0.073 O2 #7 C1 #2 2.936 0.691 1.404 -0.714 -13.435 3.799 0.067 O2 #7 C2 #3 2.841 0.996 1.847 -0.850 -3.013 3.771 0.068 C5 #8 C1 #2 4.364 -0.053 0.019 -0.072 7.890 3.961 0.068 C5 #8 C2 #3 4.128 -0.063 0.037 -0.100 1.358 3.938 0.068 C5 #8 C3 #4 3.636 -0.005 0.274 -0.279 0.545 4.075 0.067 C5 #8 O1 #6 2.671 1.920 3.104 -1.185 -14.606 3.747 0.067 C6 #9 C2 #3 4.371 -0.051 0.017 -0.068 0.000 3.938 0.068 C6 #9 C3 #4 4.696 -0.042 0.010 -0.052 0.000 4.075 0.067 C6 #9 C4 #5 3.636 -0.039 0.198 -0.237 0.000 3.961 0.068 C6 #9 O1 #6 4.163 -0.050 0.017 -0.067 0.000 3.747 0.067 C7 #10 C2 #3 3.635 -0.005 0.275 -0.280 -0.157 4.075 0.067 C7 #10 O1 #6 2.944 0.920 1.693 -0.773 1.811 3.916 0.061 C7 #10 O2 #7 3.588 -0.030 0.199 -0.229 1.124 3.936 0.063 N2 #11 N1 #1 3.693 -0.068 0.118 -0.186 41.679 3.841 0.072 N2 #11 C1 #2 3.568 -0.026 0.239 -0.265 -23.209 3.938 0.070 N2 #11 C4 #5 3.072 0.624 1.322 -0.698 -50.664 3.938 0.070 N2 #11 O1 #6 2.957 0.458 1.075 -0.618 56.661 3.717 0.070 C8 #12 C2 #3 3.638 -0.044 0.183 -0.227 2.736 3.938 0.068 C8 #12 C4 #5 3.767 -0.060 0.128 -0.188 30.580 3.961 0.068 C9 #13 C1 #2 3.272 0.217 0.686 -0.469 0.000 3.961 0.068 C9 #13 C3 #4 3.435 0.132 0.536 -0.404 0.000 4.075 0.067 C9 #13 N2 #11 3.147 0.381 0.957 -0.576 0.000 3.914 0.070 O3 #14 C1 #2 3.216 0.118 0.515 -0.397 -19.425 3.799 0.067 O3 #14 C3 #4 3.320 0.121 0.500 -0.379 -1.447 3.936 0.063 O3 #14 N2 #11 2.922 0.627 1.335 -0.708 51.291 3.742 0.071 H1 #15 N1 #1 3.177 -0.014 0.101 -0.115 0.000 3.489 0.031 H1 #15 C3 #4 2.856 0.364 0.673 -0.309 0.000 3.793 0.025 H1 #15 C4 #5 3.133 0.026 0.170 -0.144 0.000 3.633 0.027 H1 #15 O2 #7 2.616 0.276 0.611 -0.334 0.000 3.325 0.035 H1 #15 C5 #8 3.718 -0.027 0.018 -0.045 0.000 3.599 0.028 H1 #15 C7 #10 4.010 -0.022 0.012 -0.034 0.000 3.793 0.025 H2 #16 N1 #1 2.535 0.722 1.214 -0.492 0.000 3.489 0.031 H2 #16 C3 #4 3.493 -0.015 0.069 -0.084 0.000 3.793 0.025 H3 #17 N1 #1 3.100 0.001 0.135 -0.135 0.000 3.489 0.031 H3 #17 C3 #4 2.947 0.233 0.485 -0.252 0.000 3.793 0.025 H3 #17 C4 #5 3.327 -0.015 0.083 -0.097 0.000 3.633 0.027 H3 #17 O2 #7 2.633 0.249 0.569 -0.321 0.000 3.325 0.035 H3 #17 C5 #8 3.804 -0.025 0.014 -0.039 0.000 3.599 0.028 H3 #17 C6 #9 3.837 -0.025 0.012 -0.037 0.000 3.599 0.028 H3 #17 C7 #10 4.056 -0.021 0.010 -0.032 0.000 3.793 0.025 H4 #18 C3 #4 3.979 -0.023 0.013 -0.036 0.000 3.793 0.025 H4 #18 C4 #5 2.627 0.674 1.121 -0.447 0.000 3.633 0.027 H4 #18 O1 #6 2.644 0.189 0.482 -0.293 0.000 3.280 0.036 H5 #19 C3 #4 3.975 -0.023 0.013 -0.036 0.000 3.793 0.025 H5 #19 C4 #5 2.631 0.662 1.105 -0.443 0.000 3.633 0.027 H5 #19 O1 #6 2.654 0.175 0.461 -0.286 0.000 3.280 0.036 H6 #20 C4 #5 3.923 -0.023 0.010 -0.033 0.000 3.633 0.027 H6 #20 O2 #7 2.642 0.236 0.550 -0.314 0.000 3.325 0.035 H6 #20 H4 #18 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #20 H5 #19 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H7 #21 C4 #5 3.920 -0.023 0.010 -0.033 0.000 3.633 0.027 H7 #21 O2 #7 2.641 0.236 0.551 -0.314 0.000 3.325 0.035 H7 #21 H4 #18 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H7 #21 H5 #19 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H8 #22 O2 #7 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035 H8 #22 H4 #18 2.500 0.044 0.177 -0.132 0.000 2.970 0.022 H8 #22 H5 #19 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H9 #23 C3 #4 2.644 0.299 0.621 -0.322 1.065 3.403 0.031 H9 #23 C4 #5 2.747 0.088 0.304 -0.215 33.512 3.299 0.033 H9 #23 O1 #6 2.257 -0.012 0.052 -0.064 -32.825 2.443 0.019 H9 #23 C8 #12 3.380 -0.032 0.022 -0.054 19.292 3.276 0.033 H10 #24 C3 #4 3.212 -0.026 0.065 -0.091 0.879 3.403 0.031 H10 #24 C8 #12 2.626 0.189 0.467 -0.277 24.722 3.276 0.033 H10 #24 C9 #13 3.211 -0.033 0.043 -0.075 0.000 3.276 0.033 H10 #24 O3 #14 2.523 -0.018 0.014 -0.033 -35.106 2.469 0.019 H11 #25 N1 #1 3.400 -0.031 0.043 -0.074 0.000 3.489 0.031 H11 #25 C3 #4 3.983 -0.023 0.013 -0.036 0.000 3.793 0.025 H11 #25 C7 #10 2.839 0.392 0.713 -0.320 0.000 3.793 0.025 H11 #25 N2 #11 2.939 0.098 0.306 -0.208 0.000 3.563 0.030 H11 #25 O3 #14 2.643 0.234 0.547 -0.313 0.000 3.325 0.035 H11 #25 H10 #24 2.808 -0.021 0.020 -0.041 0.000 2.792 0.021 H12 #26 N1 #1 2.699 0.316 0.645 -0.329 0.000 3.489 0.031 H12 #26 C1 #2 3.806 -0.025 0.015 -0.040 0.000 3.633 0.027 H12 #26 C7 #10 3.481 -0.014 0.072 -0.086 0.000 3.793 0.025 H12 #26 O3 #14 2.674 0.192 0.482 -0.291 0.000 3.325 0.035 H13 #27 N1 #1 2.702 0.311 0.638 -0.327 0.000 3.489 0.031 H13 #27 C1 #2 3.265 -0.006 0.104 -0.110 0.000 3.633 0.027 H13 #27 C3 #4 3.416 -0.007 0.091 -0.097 0.000 3.793 0.025 H13 #27 C7 #10 2.802 0.465 0.813 -0.349 0.000 3.793 0.025 H13 #27 N2 #11 3.477 -0.029 0.041 -0.070 0.000 3.563 0.030 H13 #27 O3 #14 3.357 -0.035 0.031 -0.066 0.000 3.325 0.035 H14 #28 N1 #1 2.281 -0.001 0.075 -0.075 -29.751 2.561 0.018 H14 #28 C1 #2 3.289 -0.033 0.034 -0.067 14.902 3.299 0.033 H14 #28 C7 #10 3.078 -0.011 0.110 -0.121 -1.217 3.403 0.031 H14 #28 C9 #13 2.793 0.047 0.234 -0.187 0.000 3.276 0.033 H14 #28 H12 #26 2.737 -0.021 0.027 -0.048 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRANS-CYCLOPROPANE-1,2,3-TRICARBONITRILE (FOR STEREOISOMER 981051413 New Structure Name/Conformational Index: FITSEG RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR3R C2 #2 CSP N1 #3 NSP C3 #4 CR3R C4 #5 CSP N2 #6 NSP H1 #7 HC H2 #8 HC C3B #9 CR3R C4B #10 CSP H2B #11 HC N2B #12 NSP OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 22 C2 #2 4 N1 #3 42 C3 #4 22 C4 #5 4 N2 #6 42 H1 #7 5 H2 #8 5 C3B #9 22 C4B #10 4 H2B #11 5 N2B #12 42 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 N1 #3 0.000 C3 #4 0.000 C4 #5 0.000 N2 #6 0.000 H1 #7 0.000 H2 #8 0.000 C3B #9 0.000 C4B #10 0.000 H2B #11 0.000 N2B #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.005 C2 #2 0.452 N1 #3 -0.557 C3 #4 0.005 C4 #5 0.452 N2 #6 -0.557 H1 #7 0.100 H2 #8 0.100 C3B #9 0.005 C4B #10 0.452 H2B #11 0.100 N2B #12 -0.557 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -18.54717 Bond Stretching 0.22436 Angle Bending 1.03554 Out-of-Plane Bending 0.00000 Stretch-Bend -0.07737 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 4.88563 Total Torsion 4.88563 Nonbonded vdW Repulsion 10.23575 vdW Attraction -6.66906 Net vdW 3.56669 Electrostatic -28.18203 RMS gradient = 3.18E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 22 4 0 1.432 1.426 0.006 0.015 5.400 C1 #1 C3 #4 22 22 0 1.512 1.499 0.013 0.049 3.969 C1 #1 H1 #7 22 5 0 1.087 1.082 0.005 0.009 5.191 C1 #1 C3B #9 22 22 0 1.512 1.499 0.013 0.049 3.969 C2 #2 N1 #3 4 42 0 1.158 1.160 -0.002 0.003 16.582 C3 #4 C4 #5 22 4 0 1.434 1.426 0.008 0.022 5.400 C3 #4 H2 #8 22 5 0 1.087 1.082 0.005 0.008 5.191 C3 #4 C3B #9 22 22 0 1.510 1.499 0.011 0.031 3.969 C4 #5 N2 #6 4 42 0 1.158 1.160 -0.002 0.004 16.582 C3B #9 C4B #10 22 4 0 1.434 1.426 0.008 0.022 5.400 C3B #9 H2B #11 22 5 0 1.087 1.082 0.005 0.008 5.191 C4B #10 N2B #12 4 42 0 1.158 1.160 -0.002 0.004 16.582 TOTAL BOND STRAIN ENERGY = 0.2244 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 4 22 22 0 118.426 118.890 -0.464 0.004 0.877 C2 C1 #1 H1 4 22 5 0 114.418 118.000 -3.582 0.161 0.560 C2 C1 #1 C3B 4 22 22 0 118.426 118.890 -0.464 0.004 0.877 C3 C1 #1 H1 22 22 5 0 117.550 117.875 -0.325 0.001 0.583 C3 C1 #1 C3B 22 22 22 3 59.886 60.000 -0.114 0.000 0.171 H1 C1 #1 C3B 5 22 22 0 117.550 117.875 -0.325 0.001 0.583 C1 C2 #2 N1 22 4 42 0 178.269 180.000 -1.731 0.031 0.472 C1 C3 #4 C4 22 22 4 0 118.098 118.890 -0.792 0.012 0.877 C1 C3 #4 H2 22 22 5 0 117.461 117.875 -0.414 0.002 0.583 C1 C3 #4 C3B 22 22 22 3 60.057 60.000 0.057 0.000 0.171 C4 C3 #4 H2 4 22 5 0 113.784 118.000 -4.216 0.225 0.560 C4 C3 #4 C3B 4 22 22 0 121.399 118.890 2.509 0.119 0.877 H2 C3 #4 C3B 5 22 22 0 115.907 117.875 -1.968 0.050 0.583 C3 C4 #5 N2 22 4 42 0 179.122 180.000 -0.878 0.008 0.472 C1 C3B #9 C3 22 22 22 3 60.057 60.000 0.057 0.000 0.171 C1 C3B #9 C4B 22 22 4 0 118.098 118.890 -0.792 0.012 0.877 C1 C3B #9 H2B 22 22 5 0 117.461 117.875 -0.414 0.002 0.583 C3 C3B #9 C4B 22 22 4 0 121.399 118.890 2.509 0.119 0.877 C3 C3B #9 H2B 22 22 5 0 115.907 117.875 -1.968 0.050 0.583 C4B C3B #9 H2B 4 22 5 0 113.784 118.000 -4.216 0.225 0.560 C3B C4B #10 N2B 22 4 42 0 179.122 180.000 -0.878 0.008 0.472 TOTAL ANGLE STRAIN ENERGY = 1.0355 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 4 22 22 0 118.426 -0.464 0.006 -0.002 0.300 C3 C1 #1 C2 22 22 4 0 118.426 -0.464 0.013 -0.005 0.300 C2 C1 #1 H1 4 22 5 0 114.418 -3.582 0.006 -0.017 0.300 H1 C1 #1 C2 5 22 4 0 114.418 -3.582 0.005 -0.004 0.100 C2 C1 #1 C3B 4 22 22 0 118.426 -0.464 0.006 -0.002 0.300 C3B C1 #1 C2 22 22 4 0 118.426 -0.464 0.013 -0.005 0.300 C3 C1 #1 H1 22 22 5 0 117.550 -0.325 0.013 -0.001 0.108 H1 C1 #1 C3 5 22 22 0 117.550 -0.325 0.005 -0.001 0.181 H1 C1 #1 C3B 5 22 22 0 117.550 -0.325 0.005 -0.001 0.181 C3B C1 #1 H1 22 22 5 0 117.550 -0.325 0.013 -0.001 0.108 C1 C3 #4 C4 22 22 4 0 118.098 -0.792 0.013 -0.008 0.300 C4 C3 #4 C1 4 22 22 0 118.098 -0.792 0.008 -0.005 0.300 C1 C3 #4 H2 22 22 5 0 117.461 -0.414 0.013 -0.001 0.108 H2 C3 #4 C1 5 22 22 0 117.461 -0.414 0.005 -0.001 0.181 C4 C3 #4 H2 4 22 5 0 113.784 -4.216 0.008 -0.024 0.300 H2 C3 #4 C4 5 22 4 0 113.784 -4.216 0.005 -0.005 0.100 C4 C3 #4 C3B 4 22 22 0 121.399 2.509 0.008 0.014 0.300 C3B C3 #4 C4 22 22 4 0 121.399 2.509 0.011 0.020 0.300 H2 C3 #4 C3B 5 22 22 0 115.907 -1.968 0.005 -0.004 0.181 C3B C3 #4 H2 22 22 5 0 115.907 -1.968 0.011 -0.006 0.108 C1 C3B #9 C4B 22 22 4 0 118.098 -0.792 0.013 -0.008 0.300 C4B C3B #9 C1 4 22 22 0 118.098 -0.792 0.008 -0.005 0.300 C1 C3B #9 H2B 22 22 5 0 117.461 -0.414 0.013 -0.001 0.108 H2B C3B #9 C1 5 22 22 0 117.461 -0.414 0.005 -0.001 0.181 C3 C3B #9 C4B 22 22 4 0 121.399 2.509 0.011 0.020 0.300 C4B C3B #9 C3 4 22 22 0 121.399 2.509 0.008 0.014 0.300 C3 C3B #9 H2B 22 22 5 0 115.907 -1.968 0.011 -0.006 0.108 H2B C3B #9 C3 5 22 22 0 115.907 -1.968 0.005 -0.004 0.181 C4B C3B #9 H2B 4 22 5 0 113.784 -4.216 0.008 -0.024 0.300 H2B C3B #9 C4B 5 22 4 0 113.784 -4.216 0.005 -0.005 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0774 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C3 #4 C3B #9 C4B 22 22 22 4 0 -106.571 0.208 0.000 0.000 0.236 C1 C3 #4 C3B #9 H2B 22 22 22 5 0 108.171 0.214 0.000 0.000 0.236 C1 C3B #9 C3 #4 C4 22 22 22 4 0 106.571 0.208 0.000 0.000 0.236 C1 C3B #9 C3 #4 H2 22 22 22 5 0 -108.171 0.214 0.000 0.000 0.236 C2 C1 #1 C3 #4 C4 4 22 22 4 0 139.869 0.178 0.000 0.000 0.236 C2 C1 #1 C3 #4 H2 4 22 22 5 0 -2.570 0.235 0.000 0.000 0.236 C2 C1 #1 C3 #4 C3B 4 22 22 22 0 -108.167 0.214 0.000 0.000 0.236 C2 C1 #1 C3B #9 C3 4 22 22 22 0 108.167 0.214 0.000 0.000 0.236 C2 C1 #1 C3B #9 C4B 4 22 22 4 0 -139.869 0.178 0.000 0.000 0.236 C2 C1 #1 C3B #9 H2B 4 22 22 5 0 2.570 0.235 0.000 0.000 0.236 C3 C1 #1 C3B #9 C4B 22 22 22 4 0 111.964 0.226 0.000 0.000 0.236 C3 C1 #1 C3B #9 H2B 22 22 22 5 0 -105.597 0.204 0.000 0.000 0.236 C3 C3B #9 C1 #1 H1 22 22 22 5 0 -107.487 0.212 0.000 0.000 0.236 C4 C3 #4 C1 #1 H1 4 22 22 5 0 -4.477 0.233 0.000 0.000 0.236 C4 C3 #4 C1 #1 C3B 4 22 22 22 0 -111.964 0.226 0.000 0.000 0.236 C4 C3 #4 C3B #9 C4B 4 22 22 4 0 0.000 0.236 0.000 0.000 0.236 C4 C3 #4 C3B #9 H2B 4 22 22 5 0 -145.258 0.147 0.000 0.000 0.236 H1 C1 #1 C3 #4 H2 5 22 22 5 0 -146.916 0.137 0.000 0.000 0.236 H1 C1 #1 C3 #4 C3B 5 22 22 22 0 107.487 0.212 0.000 0.000 0.236 H1 C1 #1 C3B #9 C4B 5 22 22 4 0 4.477 0.233 0.000 0.000 0.236 H1 C1 #1 C3B #9 H2B 5 22 22 5 0 146.916 0.137 0.000 0.000 0.236 H2 C3 #4 C1 #1 C3B 5 22 22 22 0 105.597 0.204 0.000 0.000 0.236 H2 C3 #4 C3B #9 C4B 5 22 22 4 0 145.258 0.147 0.000 0.000 0.236 H2 C3 #4 C3B #9 H2B 5 22 22 5 0 0.000 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 4.8856 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -24.615 3.567 10.236 -6.669 -28.182 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 N1 #3 3.556 -0.022 0.249 -0.271 -0.192 3.938 0.070 C4 #5 C2 #2 3.722 -0.011 0.266 -0.277 13.495 4.154 0.068 N2 #6 C1 #1 3.559 -0.023 0.246 -0.270 -0.192 3.938 0.070 H1 #7 N1 #3 3.207 -0.008 0.110 -0.118 -4.259 3.563 0.030 H1 #7 C4 #5 2.708 0.649 1.070 -0.420 4.082 3.763 0.025 H1 #7 N2 #6 3.491 -0.029 0.039 -0.068 -5.224 3.563 0.030 H2 #8 C2 #2 2.712 0.640 1.057 -0.417 4.077 3.763 0.025 H2 #8 N1 #3 3.484 -0.029 0.040 -0.069 -5.235 3.563 0.030 H2 #8 N2 #6 3.189 -0.004 0.118 -0.122 -4.284 3.563 0.030 H2 #8 H1 #7 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022 C3B #9 N1 #3 3.556 -0.022 0.249 -0.271 -0.192 3.938 0.070 C3B #9 N2 #6 3.619 -0.041 0.201 -0.242 -0.189 3.938 0.070 C4B #10 C2 #2 3.722 -0.011 0.266 -0.277 13.495 4.154 0.068 C4B #10 C4 #5 3.003 1.663 2.767 -1.103 16.672 4.154 0.068 C4B #10 N2 #6 3.747 -0.049 0.172 -0.221 -22.029 4.032 0.068 C4B #10 H1 #7 2.708 0.649 1.070 -0.420 4.082 3.763 0.025 C4B #10 H2 #8 3.447 -0.014 0.075 -0.089 3.220 3.763 0.025 H2B #11 C2 #2 2.712 0.640 1.057 -0.417 4.077 3.763 0.025 H2B #11 N1 #3 3.484 -0.029 0.040 -0.069 -5.235 3.563 0.030 H2B #11 C4 #5 3.447 -0.014 0.075 -0.089 3.220 3.763 0.025 H2B #11 H1 #7 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022 H2B #11 H2 #8 2.459 0.066 0.213 -0.147 0.993 2.970 0.022 N2B #12 C1 #1 3.559 -0.023 0.246 -0.270 -0.192 3.938 0.070 N2B #12 C3 #4 3.619 -0.041 0.201 -0.242 -0.189 3.938 0.070 N2B #12 C4 #5 3.747 -0.049 0.172 -0.221 -22.029 4.032 0.068 N2B #12 N2 #6 4.227 -0.059 0.025 -0.084 24.096 3.890 0.072 N2B #12 H1 #7 3.491 -0.029 0.039 -0.068 -5.224 3.563 0.030 N2B #12 H2B #11 3.189 -0.004 0.118 -0.122 -4.284 3.563 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-METHYLADENINE HYDROCHLORIDE 981051413 New Structure Name/Conformational Index: FITTIL RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C1 #2 CB N2 #3 NPD+ C2 #4 C5B C3 #5 C5A C4 #6 CB N3 #7 NPYL C5 #8 C5A N4 #9 N5B N5 #10 NC=N C6 #11 CR H1 #12 HC H2 #13 HPYL H3 #14 HNCN H4 #15 HNCN H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C1 #2 37 N2 #3 58 C2 #4 64 C3 #5 63 C4 #6 37 N3 #7 39 C5 #8 63 N4 #9 66 N5 #10 40 C6 #11 1 H1 #12 5 H2 #13 23 H3 #14 28 H4 #15 28 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 N2 #3 1.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 N4 #9 0.000 N5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C1 #2 0.521 N2 #3 -0.156 C2 #4 0.534 C3 #5 -0.152 C4 #6 0.410 N3 #7 0.033 C5 #8 0.037 N4 #9 -0.565 N5 #10 -0.900 C6 #11 0.488 H1 #12 0.150 H2 #13 0.270 H3 #14 0.400 H4 #15 0.400 H5 #16 0.150 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -72.20687 Bond Stretching 0.73699 Angle Bending 5.66100 Out-of-Plane Bending 0.26465 Stretch-Bend -0.47053 Bond Torsion Rotatable Bonds 1.80509 Ring Bonds 0.02781 Total Torsion 1.83291 Nonbonded vdW Repulsion 30.49518 vdW Attraction -15.09828 Net vdW 15.39689 Electrostatic -95.62878 RMS gradient = 3.23E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 38 37 0 1.350 1.333 0.017 0.114 5.737 N1 #1 C4 #6 38 37 0 1.346 1.333 0.013 0.072 5.737 C1 #2 N2 #3 37 58 0 1.333 1.326 0.007 0.026 7.432 C1 #2 H1 #12 37 5 0 1.087 1.084 0.003 0.003 5.306 N2 #3 C2 #4 58 64 0 1.376 1.368 0.008 0.025 6.164 N2 #3 C6 #11 58 1 0 1.453 1.451 0.002 0.001 4.329 C2 #4 C3 #5 64 63 0 1.383 1.377 0.006 0.017 7.118 C2 #4 N4 #9 64 66 0 1.365 1.369 -0.004 0.006 4.456 C3 #5 C4 #6 63 37 0 1.383 1.372 0.011 0.048 6.095 C3 #5 N3 #7 63 39 0 1.372 1.364 0.008 0.032 6.301 C4 #6 N5 #10 37 40 0 1.372 1.398 -0.026 0.320 6.168 N3 #7 C5 #8 39 63 0 1.371 1.364 0.007 0.021 6.301 N3 #7 H2 #13 39 23 0 1.013 1.012 0.001 0.000 7.112 C5 #8 N4 #9 63 66 0 1.316 1.313 0.003 0.007 8.326 C5 #8 H5 #16 63 5 0 1.085 1.080 0.005 0.009 5.531 N5 #10 H3 #14 40 28 0 1.016 1.018 -0.002 0.002 6.576 N5 #10 H4 #15 40 28 0 1.010 1.018 -0.008 0.033 6.576 C6 #11 H6 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #11 H7 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #11 H8 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.7370 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 37 38 37 0 119.493 115.406 4.087 0.386 1.085 N1 C1 #2 N2 38 37 58 0 125.804 128.362 -2.558 0.143 0.979 N1 C1 #2 H1 38 37 5 0 116.103 115.588 0.515 0.004 0.693 N2 C1 #2 H1 58 37 5 0 118.093 113.316 4.777 0.338 0.699 C1 N2 #3 C2 37 58 64 0 115.921 117.942 -2.021 0.096 1.061 C1 N2 #3 C6 37 58 1 0 123.104 119.236 3.868 0.320 1.003 C2 N2 #3 C6 64 58 1 0 120.973 121.070 -0.097 0.000 0.961 N2 C2 #4 C3 58 64 63 0 119.737 115.646 4.091 0.383 1.075 N2 C2 #4 N4 58 64 66 0 128.432 126.562 1.870 0.074 0.978 C3 C2 #4 N4 63 64 66 0 111.831 111.621 0.210 0.001 1.038 C2 C3 #5 C4 64 63 37 0 121.814 122.881 -1.067 0.017 0.679 C2 C3 #5 N3 64 63 39 0 104.080 107.255 -3.175 0.184 0.813 C4 C3 #5 N3 37 63 39 0 134.095 132.046 2.049 0.092 1.011 N1 C4 #6 C3 38 37 63 0 117.231 115.386 1.845 0.081 1.095 N1 C4 #6 N5 38 37 40 0 118.541 123.755 -5.214 0.632 1.024 C3 C4 #6 N5 63 37 40 0 124.224 122.904 1.320 0.036 0.943 C3 N3 #7 C5 63 39 63 0 107.580 109.599 -2.019 0.104 1.152 C3 N3 #7 H2 63 39 23 0 126.466 127.770 -1.304 0.021 0.551 C5 N3 #7 H2 63 39 23 0 125.944 127.770 -1.826 0.041 0.551 N3 C5 #8 N4 39 63 66 0 111.788 110.865 0.923 0.019 1.012 N3 C5 #8 H5 39 63 5 0 122.178 121.127 1.051 0.015 0.617 N4 C5 #8 H5 66 63 5 0 126.034 125.134 0.900 0.011 0.643 C2 N4 #9 C5 64 66 63 0 104.713 103.779 0.934 0.023 1.206 C4 N5 #10 H3 37 40 28 0 113.858 110.288 3.570 0.180 0.662 C4 N5 #10 H4 37 40 28 0 120.410 110.288 10.122 1.382 0.662 H3 N5 #10 H4 28 40 28 0 115.476 109.160 6.316 0.468 0.560 N2 C6 #11 H6 58 1 5 0 109.975 105.481 4.494 0.322 0.750 N2 C6 #11 H7 58 1 5 0 108.024 105.481 2.543 0.104 0.750 N2 C6 #11 H8 58 1 5 0 108.097 105.481 2.616 0.110 0.750 H6 C6 #11 H7 5 1 5 0 109.953 108.836 1.117 0.014 0.516 H6 C6 #11 H8 5 1 5 0 109.827 108.836 0.991 0.011 0.516 H7 C6 #11 H8 5 1 5 0 110.923 108.836 2.087 0.049 0.516 TOTAL ANGLE STRAIN ENERGY = 5.6610 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 37 38 37 0 119.493 4.087 0.017 -0.059 -0.342 C4 N1 #1 C1 37 38 37 0 119.493 4.087 0.013 -0.047 -0.342 N1 C1 #2 N2 38 37 58 0 125.804 -2.558 0.017 -0.033 0.300 N2 C1 #2 N1 58 37 38 0 125.804 -2.558 0.007 -0.014 0.300 N1 C1 #2 H1 38 37 5 0 116.103 0.515 0.017 0.008 0.389 H1 C1 #2 N1 5 37 38 0 116.103 0.515 0.003 0.001 0.267 N2 C1 #2 H1 58 37 5 0 118.093 4.777 0.007 0.025 0.300 H1 C1 #2 N2 5 37 58 0 118.093 4.777 0.003 0.003 0.100 C1 N2 #3 C2 37 58 64 0 115.921 -2.021 0.007 -0.011 0.300 C2 N2 #3 C1 64 58 37 0 115.921 -2.021 0.008 -0.012 0.300 C1 N2 #3 C6 37 58 1 0 123.104 3.868 0.007 0.021 0.300 C6 N2 #3 C1 1 58 37 0 123.104 3.868 0.002 0.006 0.300 C2 N2 #3 C6 64 58 1 0 120.973 -0.097 0.008 -0.001 0.300 C6 N2 #3 C2 1 58 64 0 120.973 -0.097 0.002 0.000 0.300 N2 C2 #4 C3 58 64 63 0 119.737 4.091 0.008 0.023 0.300 C3 C2 #4 N2 63 64 58 0 119.737 4.091 0.006 0.018 0.300 N2 C2 #4 N4 58 64 66 0 128.432 1.870 0.008 0.011 0.300 N4 C2 #4 N2 66 64 58 0 128.432 1.870 -0.004 -0.006 0.300 C3 C2 #4 N4 63 64 66 0 111.831 0.210 0.006 0.001 0.171 N4 C2 #4 C3 66 64 63 0 111.831 0.210 -0.004 0.000 0.078 C2 C3 #5 C4 64 63 37 0 121.814 -1.067 0.006 -0.008 0.497 C4 C3 #5 C2 37 63 64 0 121.814 -1.067 0.011 0.001 -0.045 C2 C3 #5 N3 64 63 39 0 104.080 -3.175 0.006 -0.019 0.409 N3 C3 #5 C2 39 63 64 0 104.080 -3.175 0.008 -0.029 0.422 C4 C3 #5 N3 37 63 39 0 134.095 2.049 0.011 0.010 0.178 N3 C3 #5 C4 39 63 37 0 134.095 2.049 0.008 0.023 0.523 N1 C4 #6 C3 38 37 63 0 117.231 1.845 0.013 0.019 0.300 C3 C4 #6 N1 63 37 38 0 117.231 1.845 0.011 0.015 0.300 N1 C4 #6 N5 38 37 40 0 118.541 -5.214 0.013 -0.053 0.300 N5 C4 #6 N1 40 37 38 0 118.541 -5.214 -0.026 0.103 0.300 C3 C4 #6 N5 63 37 40 0 124.224 1.320 0.011 0.011 0.300 N5 C4 #6 C3 40 37 63 0 124.224 1.320 -0.026 -0.026 0.300 C3 N3 #7 C5 63 39 63 0 107.580 -2.019 0.008 -0.020 0.469 C5 N3 #7 C3 63 39 63 0 107.580 -2.019 0.007 -0.016 0.469 C3 N3 #7 H2 63 39 23 0 126.466 -1.304 0.008 -0.012 0.422 H2 N3 #7 C3 23 39 63 0 126.466 -1.304 0.001 0.000 -0.131 C5 N3 #7 H2 63 39 23 0 125.944 -1.826 0.007 -0.013 0.422 H2 N3 #7 C5 23 39 63 0 125.944 -1.826 0.001 0.000 -0.131 N3 C5 #8 N4 39 63 66 0 111.788 0.923 0.007 0.007 0.436 N4 C5 #8 N3 66 63 39 0 111.788 0.923 0.003 0.004 0.525 N3 C5 #8 H5 39 63 5 0 122.178 1.051 0.007 0.012 0.654 H5 C5 #8 N3 5 63 39 0 122.178 1.051 0.005 0.000 0.009 N4 C5 #8 H5 66 63 5 0 126.034 0.900 0.003 0.004 0.464 H5 C5 #8 N4 5 63 66 0 126.034 0.900 0.005 0.001 0.110 C2 N4 #9 C5 64 66 63 0 104.713 0.934 -0.004 0.002 -0.173 C5 N4 #9 C2 63 66 64 0 104.713 0.934 0.003 0.002 0.213 C4 N5 #10 H3 37 40 28 0 113.858 3.570 -0.026 -0.099 0.423 H3 N5 #10 C4 28 40 37 0 113.858 3.570 -0.002 -0.003 0.186 C4 N5 #10 H4 37 40 28 0 120.410 10.122 -0.026 -0.281 0.423 H4 N5 #10 C4 28 40 37 0 120.410 10.122 -0.008 -0.039 0.186 H3 N5 #10 H4 28 40 28 0 115.476 6.316 -0.002 -0.003 0.094 H4 N5 #10 H3 28 40 28 0 115.476 6.316 -0.008 -0.012 0.094 N2 C6 #11 H6 58 1 5 0 109.975 4.494 0.002 0.007 0.300 H6 C6 #11 N2 5 1 58 0 109.975 4.494 0.000 -0.001 0.100 N2 C6 #11 H7 58 1 5 0 108.024 2.543 0.002 0.004 0.300 H7 C6 #11 N2 5 1 58 0 108.024 2.543 0.000 0.000 0.100 N2 C6 #11 H8 58 1 5 0 108.097 2.616 0.002 0.004 0.300 H8 C6 #11 N2 5 1 58 0 108.097 2.616 0.000 0.000 0.100 H6 C6 #11 H7 5 1 5 0 109.953 1.117 0.000 0.000 0.115 H7 C6 #11 H6 5 1 5 0 109.953 1.117 0.000 0.000 0.115 H6 C6 #11 H8 5 1 5 0 109.827 0.991 0.000 0.000 0.115 H8 C6 #11 H6 5 1 5 0 109.827 0.991 0.000 0.000 0.115 H7 C6 #11 H8 5 1 5 0 110.923 2.087 0.000 0.000 0.115 H8 C6 #11 H7 5 1 5 0 110.923 2.087 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4705 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N2 H1 #12 38 37 58 5 0.000 0.000 0.035 N1 C1 H1 N2 #3 38 37 5 58 0.000 0.000 0.035 N2 C1 H1 N1 #1 58 37 5 38 0.000 0.000 0.035 C1 N2 C2 C6 #11 37 58 64 1 0.423 0.000 0.025 C1 N2 C6 C2 #4 37 58 1 64 -0.454 0.000 0.025 C2 N2 C6 C1 #2 64 58 1 37 0.443 0.000 0.025 N2 C2 C3 N4 #9 58 64 63 66 0.193 0.000 0.040 N2 C2 N4 C3 #5 58 64 66 63 -0.214 0.000 0.040 C3 C2 N4 N2 #3 63 64 66 58 0.180 0.000 0.040 C2 C3 C4 N3 #7 64 63 37 39 1.012 0.000 0.010 C2 C3 N3 C4 #6 64 63 39 37 -0.887 0.000 0.010 C4 C3 N3 C2 #4 37 63 39 64 1.198 0.000 0.010 N1 C4 C3 N5 #10 38 37 63 40 -0.607 0.000 0.035 N1 C4 N5 C3 #5 38 37 40 63 0.615 0.000 0.035 C3 C4 N5 N1 #1 63 37 40 38 -0.653 0.000 0.035 C3 N3 C5 H2 #13 63 39 63 23 -0.892 0.000 -0.014 C3 N3 H2 C5 #8 63 39 23 63 1.058 0.000 -0.014 C5 N3 H2 C3 #5 63 39 23 63 -1.051 0.000 -0.014 N3 C5 N4 H5 #16 39 63 66 5 -0.211 0.000 0.068 N3 C5 H5 N4 #9 39 63 5 66 0.232 0.000 0.068 N4 C5 H5 N3 #7 66 63 5 39 -0.243 0.000 0.068 C4 N5 H3 H4 #15 37 40 28 28 -30.781 0.083 0.004 C4 N5 H4 H3 #14 37 40 28 28 32.867 0.095 0.004 H3 N5 H4 C4 #6 28 40 28 37 -31.227 0.086 0.004 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2647 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 38 37 58 64 0 -0.360 0.000 0.000 6.000 0.000 N1 C1 #2 N2 #3 C6 38 37 58 1 0 -179.855 0.000 0.000 6.000 0.000 N1 C4 #6 C3 #5 C2 38 37 63 64 0 -0.163 0.000 0.000 7.000 0.000 N1 C4 #6 C3 #5 N3 38 37 63 39 0 178.427 0.005 0.000 7.000 0.000 N1 C4 #6 N5 #10 H3 38 37 40 28 0 10.661 0.137 0.000 4.000 0.000 N1 C4 #6 N5 #10 H4 38 37 40 28 0 154.263 0.754 0.000 4.000 0.000 C1 N1 #1 C4 #6 C3 37 38 37 63 0 0.009 0.000 0.000 7.000 0.000 C1 N1 #1 C4 #6 N5 37 38 37 40 0 179.318 0.001 0.000 7.000 0.000 C1 N2 #3 C2 #4 C3 37 58 64 63 0 0.184 0.000 0.000 6.000 0.000 C1 N2 #3 C2 #4 N4 37 58 64 66 0 -179.570 0.000 0.000 6.000 0.000 C1 N2 #3 C6 #11 H6 37 58 1 5 0 -2.138 0.000 0.000 0.000 0.000 C1 N2 #3 C6 #11 H7 37 58 1 5 0 117.869 0.000 0.000 0.000 0.000 C1 N2 #3 C6 #11 H8 37 58 1 5 0 -122.036 0.000 0.000 0.000 0.000 N2 C1 #2 N1 #1 C4 58 37 38 37 0 0.268 0.000 0.000 7.000 0.000 N2 C2 #4 C3 #5 C4 58 64 63 37 0 0.065 0.000 0.000 7.000 0.000 N2 C2 #4 C3 #5 N3 58 64 63 39 0 -178.892 0.003 0.000 7.000 0.000 N2 C2 #4 N4 #9 C5 58 64 66 63 0 179.073 0.002 0.000 7.000 0.000 C2 N2 #3 C1 #2 H1 64 58 37 5 0 179.663 0.000 0.000 6.000 0.000 C2 N2 #3 C6 #11 H6 64 58 1 5 0 178.392 0.000 0.000 0.000 0.000 C2 N2 #3 C6 #11 H7 64 58 1 5 0 -61.601 0.000 0.000 0.000 0.000 C2 N2 #3 C6 #11 H8 64 58 1 5 0 58.493 0.000 0.000 0.000 0.000 C2 C3 #5 C4 #6 N5 64 63 37 40 0 -179.429 0.001 0.000 7.000 0.000 C2 C3 #5 N3 #7 C5 64 63 39 63 0 -0.735 0.001 0.000 4.000 0.000 C2 C3 #5 N3 #7 H2 64 63 39 23 0 178.155 0.004 0.000 4.000 0.000 C2 N4 #9 C5 #8 N3 64 66 63 39 0 0.201 0.000 0.000 7.000 0.000 C2 N4 #9 C5 #8 H5 64 66 63 5 0 -179.538 0.000 0.000 7.000 0.000 C3 C2 #4 N2 #3 C6 63 64 58 1 0 179.691 0.000 0.000 6.000 0.000 C3 C2 #4 N4 #9 C5 63 64 66 63 0 -0.696 0.001 0.000 7.000 0.000 C3 C4 #6 N5 #10 H3 63 37 40 28 0 -170.083 0.119 0.000 4.000 0.000 C3 C4 #6 N5 #10 H4 63 37 40 28 0 -26.481 0.795 0.000 4.000 0.000 C3 N3 #7 C5 #8 N4 63 39 63 66 0 0.354 0.000 0.000 4.000 0.000 C3 N3 #7 C5 #8 H5 63 39 63 5 0 -179.895 0.000 0.000 4.000 0.000 C4 N1 #1 C1 #2 H1 37 38 37 5 0 -179.754 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 N4 37 63 64 66 0 179.857 0.000 0.000 7.000 0.000 C4 C3 #5 N3 #7 C5 37 63 39 63 0 -179.500 0.000 0.000 4.000 0.000 C4 C3 #5 N3 #7 H2 37 63 39 23 0 -0.610 0.000 0.000 4.000 0.000 N3 C3 #5 C2 #4 N4 39 63 64 66 0 0.901 0.002 0.000 7.000 0.000 N3 C3 #5 C4 #6 N5 39 63 37 40 0 -0.838 0.001 0.000 7.000 0.000 N4 C2 #4 N2 #3 C6 66 64 58 1 0 -0.063 0.000 0.000 6.000 0.000 N4 C5 #8 N3 #7 H2 66 63 39 23 0 -178.543 0.003 0.000 4.000 0.000 C6 N2 #3 C1 #2 H1 1 58 37 5 0 0.167 0.000 0.000 6.000 0.000 H2 N3 #7 C5 #8 H5 23 39 63 5 0 1.207 0.002 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.8329 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -78.427 15.397 30.495 -15.098 -95.629 1.805 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.728 3.005 4.538 -1.533 -29.696 3.995 0.065 C3 #5 C1 #2 2.644 6.590 9.218 -2.628 -7.301 4.193 0.068 C4 #6 N2 #3 2.794 2.173 3.425 -1.252 -5.601 3.975 0.064 N3 #7 N1 #1 3.673 -0.062 0.137 -0.199 -1.377 3.869 0.071 N3 #7 C1 #2 3.983 -0.067 0.098 -0.165 1.424 4.095 0.069 N3 #7 N2 #3 3.483 -0.026 0.241 -0.267 -0.365 3.846 0.070 C5 #8 N1 #1 4.466 -0.048 0.015 -0.063 -1.664 3.995 0.065 C5 #8 C1 #2 4.372 -0.064 0.040 -0.103 1.428 4.193 0.068 C5 #8 N2 #3 3.471 0.032 0.343 -0.310 -0.403 3.975 0.064 C5 #8 C4 #6 3.584 0.089 0.465 -0.377 1.026 4.193 0.068 N4 #9 N1 #1 4.080 -0.054 0.019 -0.073 28.181 3.680 0.072 N4 #9 C1 #2 3.608 -0.030 0.198 -0.229 -20.050 3.955 0.063 N4 #9 C4 #6 3.581 -0.023 0.218 -0.241 -15.898 3.955 0.063 N5 #10 C1 #2 3.574 0.015 0.324 -0.309 -32.223 4.055 0.068 N5 #10 N2 #3 4.165 -0.056 0.021 -0.077 11.062 3.791 0.071 N5 #10 C2 #4 3.694 -0.031 0.218 -0.249 -31.982 4.055 0.068 N5 #10 N3 #7 3.113 0.524 1.186 -0.662 -2.353 3.938 0.072 N5 #10 C5 #8 4.402 -0.056 0.023 -0.079 -2.450 4.055 0.068 C6 #11 N1 #1 3.722 -0.066 0.103 -0.170 -19.979 3.843 0.069 C6 #11 C3 #5 3.725 -0.034 0.205 -0.239 -4.880 4.075 0.067 C6 #11 C4 #6 4.247 -0.062 0.039 -0.101 15.462 4.075 0.067 C6 #11 C5 #8 4.236 -0.063 0.040 -0.103 1.380 4.075 0.067 C6 #11 N4 #9 2.977 0.552 1.203 -0.651 -22.698 3.795 0.067 H1 #12 C2 #4 3.287 0.019 0.143 -0.125 5.980 3.793 0.025 H1 #12 C3 #5 3.730 -0.024 0.030 -0.055 -1.997 3.793 0.025 H1 #12 C4 #6 3.289 0.018 0.142 -0.124 4.587 3.793 0.025 H1 #12 C6 #11 2.651 0.550 0.956 -0.406 6.749 3.599 0.028 H2 #13 C2 #4 3.160 -0.022 0.080 -0.102 11.190 3.403 0.031 H2 #13 C4 #6 2.942 0.027 0.188 -0.162 9.215 3.403 0.031 H3 #14 N1 #1 2.447 -0.017 0.029 -0.045 -24.734 2.540 0.018 H3 #14 C3 #5 3.289 -0.030 0.048 -0.078 -4.523 3.403 0.031 H4 #15 C3 #5 2.713 0.198 0.470 -0.272 -5.466 3.403 0.031 H4 #15 N3 #7 2.959 -0.006 0.132 -0.138 1.466 3.299 0.034 H4 #15 H2 #13 2.621 -0.022 0.021 -0.042 13.427 2.614 0.022 H5 #16 C2 #4 3.182 0.055 0.209 -0.154 6.175 3.793 0.025 H5 #16 C3 #5 3.247 0.031 0.166 -0.135 -1.718 3.793 0.025 H5 #16 H2 #13 2.545 -0.010 0.067 -0.077 3.887 2.792 0.021 H6 #17 C1 #2 2.556 1.287 1.913 -0.626 0.000 3.793 0.025 H6 #17 C2 #4 3.360 0.002 0.111 -0.108 0.000 3.793 0.025 H6 #17 H1 #12 2.283 0.239 0.477 -0.237 0.000 2.970 0.022 H7 #18 C1 #2 3.124 0.084 0.258 -0.173 0.000 3.793 0.025 H7 #18 C2 #4 2.748 0.589 0.984 -0.395 0.000 3.793 0.025 H7 #18 C3 #5 4.040 -0.022 0.011 -0.032 0.000 3.793 0.025 H7 #18 N4 #9 2.961 0.010 0.165 -0.155 0.000 3.368 0.034 H8 #19 C1 #2 3.148 0.071 0.236 -0.165 0.000 3.793 0.025 H8 #19 C2 #4 2.728 0.641 1.055 -0.414 0.000 3.793 0.025 H8 #19 C3 #5 4.030 -0.022 0.011 -0.033 0.000 3.793 0.025 H8 #19 N4 #9 2.920 0.025 0.195 -0.170 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-(1,5-DIMETHYL-4(1H)-PYRIDON-3-YL)-2-CYANO-N-BUTANETHIOAMI 981051413 New Structure Name/Conformational Index: FIVNUT RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C O1 #2 O=CR N1 #3 NC=C N2 #4 NC=S N3 #5 NSP C1 #6 C=C C2 #7 C=C C3 #8 C=OR C4 #9 C=C C5 #10 C=C C6 #11 CR C7 #12 CR C8 #13 CR C9 #14 CR C10 #15 C=SN C11 #16 CSP C12 #17 CR H1 #18 HNCS H2 #19 HNCS H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 O1 #2 7 N1 #3 40 N2 #4 10 N3 #5 42 C1 #6 2 C2 #7 2 C3 #8 3 C4 #9 2 C5 #10 2 C6 #11 1 C7 #12 1 C8 #13 1 C9 #14 1 C10 #15 3 C11 #16 4 C12 #17 1 H1 #18 28 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 O1 #2 -0.570 N1 #3 -0.569 N2 #4 -0.800 N3 #5 -0.557 C1 #6 -0.050 C2 #7 -0.124 C3 #8 0.541 C4 #9 -0.124 C5 #10 -0.050 C6 #11 0.369 C7 #12 0.138 C8 #13 0.261 C9 #14 0.000 C10 #15 0.379 C11 #16 0.357 C12 #17 0.138 H1 #18 0.370 H2 #19 0.370 H3 #20 0.150 H4 #21 0.150 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 10.99908 Bond Stretching 2.92341 Angle Bending 6.12146 Out-of-Plane Bending -0.33865 Stretch-Bend 0.98784 Bond Torsion Rotatable Bonds 1.08715 Ring Bonds -1.20960 Total Torsion -0.12245 Nonbonded vdW Repulsion 67.28556 vdW Attraction -38.86863 Net vdW 28.41693 Electrostatic -26.98947 RMS gradient = 3.57E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C10 #15 16 3 0 1.672 1.665 0.007 0.019 4.735 O1 #2 C3 #8 7 3 0 1.229 1.222 0.007 0.048 12.950 N1 #3 C1 #6 40 2 0 1.386 1.370 0.016 0.112 6.110 N1 #3 C5 #10 40 2 0 1.386 1.370 0.016 0.103 6.110 N1 #3 C6 #11 40 1 0 1.466 1.446 0.020 0.135 4.922 N2 #4 C10 #15 10 3 0 1.370 1.369 0.001 0.001 5.829 N2 #4 H1 #18 10 28 0 1.014 1.015 -0.001 0.000 6.663 N2 #4 H2 #19 10 28 0 1.020 1.015 0.005 0.011 6.663 N3 #5 C11 #16 42 4 0 1.161 1.160 0.001 0.002 16.582 C1 #6 C2 #7 2 2 0 1.344 1.333 0.011 0.079 9.505 C1 #6 H3 #20 2 5 0 1.088 1.083 0.005 0.009 5.170 C2 #7 C3 #8 2 3 1 1.498 1.468 0.030 0.271 4.565 C2 #7 C7 #12 2 1 0 1.519 1.482 0.037 0.406 4.539 C3 #8 C4 #9 3 2 1 1.492 1.468 0.024 0.186 4.565 C4 #9 C5 #10 2 2 0 1.341 1.333 0.008 0.040 9.505 C4 #9 C12 #17 2 1 0 1.491 1.482 0.009 0.027 4.539 C5 #10 H4 #21 2 5 0 1.087 1.083 0.004 0.006 5.170 C6 #11 H5 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #11 H6 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #11 H7 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #12 C8 #13 1 1 0 1.556 1.508 0.048 0.630 4.258 C7 #12 C9 #14 1 1 0 1.539 1.508 0.031 0.280 4.258 C7 #12 H8 #25 1 5 0 1.101 1.093 0.008 0.020 4.766 C8 #13 C10 #15 1 3 0 1.529 1.492 0.037 0.391 4.190 C8 #13 C11 #16 1 4 0 1.478 1.459 0.019 0.122 4.707 C8 #13 H9 #26 1 5 0 1.098 1.093 0.005 0.009 4.766 C9 #14 H10 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #14 H11 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #14 H12 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #17 H13 #30 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #17 H14 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #17 H15 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.9234 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #3 C5 2 40 2 0 118.187 120.651 -2.464 0.135 0.997 C1 N1 #3 C6 2 40 1 0 120.724 118.873 1.851 0.074 0.998 C5 N1 #3 C6 2 40 1 0 120.833 118.873 1.960 0.083 0.998 C10 N2 #4 H1 3 10 28 0 118.942 120.277 -1.335 0.023 0.575 C10 N2 #4 H2 3 10 28 0 121.364 120.277 1.087 0.015 0.575 H1 N2 #4 H2 28 10 28 0 116.743 115.630 1.113 0.012 0.435 N1 C1 #6 C2 40 2 2 0 125.151 126.830 -1.679 0.048 0.773 N1 C1 #6 H3 40 2 5 0 113.921 112.322 1.599 0.031 0.568 C2 C1 #6 H3 2 2 5 0 120.928 121.004 -0.076 0.000 0.535 C1 C2 #7 C3 2 2 3 1 116.387 111.297 5.090 0.299 0.545 C1 C2 #7 C7 2 2 1 0 123.210 122.141 1.069 0.017 0.672 C3 C2 #7 C7 3 2 1 1 120.402 116.104 4.298 0.274 0.698 O1 C3 #8 C2 7 3 2 1 120.913 122.623 -1.710 0.061 0.936 O1 C3 #8 C4 7 3 2 1 120.815 122.623 -1.808 0.068 0.936 C2 C3 #8 C4 2 3 2 2 118.255 112.562 5.693 0.666 0.976 C3 C4 #9 C5 3 2 2 1 117.168 111.297 5.871 0.395 0.545 C3 C4 #9 C12 3 2 1 1 117.981 116.104 1.877 0.053 0.698 C5 C4 #9 C12 2 2 1 0 124.848 122.141 2.707 0.106 0.672 N1 C5 #10 C4 40 2 2 0 124.606 126.830 -2.224 0.085 0.773 N1 C5 #10 H4 40 2 5 0 114.410 112.322 2.088 0.054 0.568 C4 C5 #10 H4 2 2 5 0 120.983 121.004 -0.021 0.000 0.535 N1 C6 #11 H5 40 1 5 0 111.170 109.870 1.300 0.026 0.719 N1 C6 #11 H6 40 1 5 0 111.223 109.870 1.353 0.029 0.719 N1 C6 #11 H7 40 1 5 0 110.019 109.870 0.149 0.000 0.719 H5 C6 #11 H6 5 1 5 0 107.240 108.836 -1.596 0.029 0.516 H5 C6 #11 H7 5 1 5 0 108.556 108.836 -0.280 0.001 0.516 H6 C6 #11 H7 5 1 5 0 108.530 108.836 -0.306 0.001 0.516 C2 C7 #12 C8 2 1 1 0 115.387 109.445 5.942 0.546 0.736 C2 C7 #12 C9 2 1 1 0 108.784 109.445 -0.661 0.007 0.736 C2 C7 #12 H8 2 1 5 0 107.474 110.292 -2.818 0.112 0.632 C8 C7 #12 C9 1 1 1 0 111.244 109.608 1.636 0.049 0.851 C8 C7 #12 H8 1 1 5 0 107.474 110.549 -3.075 0.135 0.636 C9 C7 #12 H8 1 1 5 0 105.989 110.549 -4.560 0.299 0.636 C7 C8 #13 C10 1 1 3 0 112.880 107.517 5.363 0.472 0.777 C7 C8 #13 C11 1 1 4 0 111.014 110.265 0.749 0.012 1.006 C7 C8 #13 H9 1 1 5 0 108.657 110.549 -1.892 0.051 0.636 C10 C8 #13 C11 3 1 4 0 110.694 109.850 0.844 0.016 1.019 C10 C8 #13 H9 3 1 5 0 107.491 108.385 -0.894 0.011 0.650 C11 C8 #13 H9 4 1 5 0 105.769 111.417 -5.648 0.447 0.615 C7 C9 #14 H10 1 1 5 0 111.691 110.549 1.142 0.018 0.636 C7 C9 #14 H11 1 1 5 0 111.218 110.549 0.669 0.006 0.636 C7 C9 #14 H12 1 1 5 0 111.035 110.549 0.486 0.003 0.636 H10 C9 #14 H11 5 1 5 0 107.750 108.836 -1.086 0.013 0.516 H10 C9 #14 H12 5 1 5 0 107.827 108.836 -1.009 0.012 0.516 H11 C9 #14 H12 5 1 5 0 107.119 108.836 -1.717 0.034 0.516 S1 C10 #15 N2 16 3 10 0 118.825 123.150 -4.325 0.425 1.005 S1 C10 #15 C8 16 3 1 0 125.195 119.986 5.209 0.544 0.949 N2 C10 #15 C8 10 3 1 0 115.957 112.735 3.222 0.219 0.984 N3 C11 #16 C8 42 4 1 0 177.888 180.000 -2.112 0.045 0.463 C4 C12 #17 H13 2 1 5 0 111.732 110.292 1.440 0.028 0.632 C4 C12 #17 H14 2 1 5 0 110.504 110.292 0.212 0.001 0.632 C4 C12 #17 H15 2 1 5 0 110.553 110.292 0.261 0.001 0.632 H13 C12 #17 H14 5 1 5 0 107.681 108.836 -1.155 0.015 0.516 H13 C12 #17 H15 5 1 5 0 107.687 108.836 -1.149 0.015 0.516 H14 C12 #17 H15 5 1 5 0 108.559 108.836 -0.277 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 6.1215 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #3 C5 2 40 2 0 118.187 -2.464 0.016 -0.030 0.300 C5 N1 #3 C1 2 40 2 0 118.187 -2.464 0.016 -0.029 0.300 C1 N1 #3 C6 2 40 1 0 120.724 1.851 0.016 0.023 0.300 C6 N1 #3 C1 1 40 2 0 120.724 1.851 0.020 0.028 0.300 C5 N1 #3 C6 2 40 1 0 120.833 1.960 0.016 0.023 0.300 C6 N1 #3 C5 1 40 2 0 120.833 1.960 0.020 0.029 0.300 C10 N2 #4 H1 3 10 28 0 118.942 -1.335 0.001 -0.001 0.137 H1 N2 #4 C10 28 10 3 0 118.942 -1.335 -0.001 0.000 0.066 C10 N2 #4 H2 3 10 28 0 121.364 1.087 0.001 0.000 0.137 H2 N2 #4 C10 28 10 3 0 121.364 1.087 0.005 0.001 0.066 H1 N2 #4 H2 28 10 28 0 116.743 1.113 -0.001 0.000 0.081 H2 N2 #4 H1 28 10 28 0 116.743 1.113 0.005 0.001 0.081 N1 C1 #6 C2 40 2 2 0 125.151 -1.679 0.016 -0.027 0.390 C2 C1 #6 N1 2 2 40 0 125.151 -1.679 0.011 -0.013 0.289 N1 C1 #6 H3 40 2 5 0 113.921 1.599 0.016 0.030 0.463 H3 C1 #6 N1 5 2 40 0 113.921 1.599 0.005 0.001 0.070 C2 C1 #6 H3 2 2 5 0 120.928 -0.076 0.011 0.000 0.207 H3 C1 #6 C2 5 2 2 0 120.928 -0.076 0.005 0.000 0.157 C1 C2 #7 C3 2 2 3 2 116.387 5.090 0.011 0.021 0.155 C3 C2 #7 C1 3 2 2 2 116.387 5.090 0.030 0.042 0.112 C1 C2 #7 C7 2 2 1 0 123.210 1.069 0.011 0.006 0.207 C7 C2 #7 C1 1 2 2 0 123.210 1.069 0.037 0.020 0.203 C3 C2 #7 C7 3 2 1 2 120.402 4.298 0.030 0.093 0.292 C7 C2 #7 C3 1 2 3 2 120.402 4.298 0.037 0.096 0.244 O1 C3 #8 C2 7 3 2 1 120.913 -1.710 0.007 -0.025 0.794 C2 C3 #8 O1 2 3 7 1 120.913 -1.710 0.030 -0.027 0.214 O1 C3 #8 C4 7 3 2 1 120.815 -1.808 0.007 -0.026 0.794 C4 C3 #8 O1 2 3 7 1 120.815 -1.808 0.024 -0.024 0.214 C2 C3 #8 C4 2 3 2 3 118.255 5.693 0.030 0.127 0.300 C4 C3 #8 C2 2 3 2 3 118.255 5.693 0.024 0.105 0.300 C3 C4 #9 C5 3 2 2 2 117.168 5.871 0.024 0.040 0.112 C5 C4 #9 C3 2 2 3 2 117.168 5.871 0.008 0.018 0.155 C3 C4 #9 C12 3 2 1 2 117.981 1.877 0.024 0.034 0.292 C12 C4 #9 C3 1 2 3 2 117.981 1.877 0.009 0.011 0.244 C5 C4 #9 C12 2 2 1 0 124.848 2.707 0.008 0.011 0.207 C12 C4 #9 C5 1 2 2 0 124.848 2.707 0.009 0.013 0.203 N1 C5 #10 C4 40 2 2 0 124.606 -2.224 0.016 -0.034 0.390 C4 C5 #10 N1 2 2 40 0 124.606 -2.224 0.008 -0.012 0.289 N1 C5 #10 H4 40 2 5 0 114.410 2.088 0.016 0.038 0.463 H4 C5 #10 N1 5 2 40 0 114.410 2.088 0.004 0.002 0.070 C4 C5 #10 H4 2 2 5 0 120.983 -0.021 0.008 0.000 0.207 H4 C5 #10 C4 5 2 2 0 120.983 -0.021 0.004 0.000 0.157 N1 C6 #11 H5 40 1 5 0 111.170 1.300 0.020 0.022 0.335 H5 C6 #11 N1 5 1 40 0 111.170 1.300 0.003 0.000 0.023 N1 C6 #11 H6 40 1 5 0 111.223 1.353 0.020 0.023 0.335 H6 C6 #11 N1 5 1 40 0 111.223 1.353 0.003 0.000 0.023 N1 C6 #11 H7 40 1 5 0 110.019 0.149 0.020 0.002 0.335 H7 C6 #11 N1 5 1 40 0 110.019 0.149 0.002 0.000 0.023 H5 C6 #11 H6 5 1 5 0 107.240 -1.596 0.003 -0.001 0.115 H6 C6 #11 H5 5 1 5 0 107.240 -1.596 0.003 -0.001 0.115 H5 C6 #11 H7 5 1 5 0 108.556 -0.280 0.003 0.000 0.115 H7 C6 #11 H5 5 1 5 0 108.556 -0.280 0.002 0.000 0.115 H6 C6 #11 H7 5 1 5 0 108.530 -0.306 0.003 0.000 0.115 H7 C6 #11 H6 5 1 5 0 108.530 -0.306 0.002 0.000 0.115 C2 C7 #12 C8 2 1 1 0 115.387 5.942 0.037 0.108 0.197 C8 C7 #12 C2 1 1 2 0 115.387 5.942 0.048 0.096 0.136 C2 C7 #12 C9 2 1 1 0 108.784 -0.661 0.037 -0.012 0.197 C9 C7 #12 C2 1 1 2 0 108.784 -0.661 0.031 -0.007 0.136 C2 C7 #12 H8 2 1 5 0 107.474 -2.818 0.037 -0.061 0.234 H8 C7 #12 C2 5 1 2 0 107.474 -2.818 0.008 -0.005 0.088 C8 C7 #12 C9 1 1 1 0 111.244 1.636 0.048 0.040 0.206 C9 C7 #12 C8 1 1 1 0 111.244 1.636 0.031 0.026 0.206 C8 C7 #12 H8 1 1 5 0 107.474 -3.075 0.048 -0.083 0.227 H8 C7 #12 C8 5 1 1 0 107.474 -3.075 0.008 -0.004 0.070 C9 C7 #12 H8 1 1 5 0 105.989 -4.560 0.031 -0.081 0.227 H8 C7 #12 C9 5 1 1 0 105.989 -4.560 0.008 -0.006 0.070 C7 C8 #13 C10 1 1 3 0 112.880 5.363 0.048 0.135 0.211 C10 C8 #13 C7 3 1 1 0 112.880 5.363 0.037 0.046 0.092 C7 C8 #13 C11 1 1 4 0 111.014 0.749 0.048 0.027 0.300 C11 C8 #13 C7 4 1 1 0 111.014 0.749 0.019 0.011 0.300 C7 C8 #13 H9 1 1 5 0 108.657 -1.892 0.048 -0.051 0.227 H9 C8 #13 C7 5 1 1 0 108.657 -1.892 0.005 -0.002 0.070 C10 C8 #13 C11 3 1 4 0 110.694 0.844 0.037 0.024 0.300 C11 C8 #13 C10 4 1 3 0 110.694 0.844 0.019 0.012 0.300 C10 C8 #13 H9 3 1 5 0 107.491 -0.894 0.037 -0.013 0.157 H9 C8 #13 C10 5 1 3 0 107.491 -0.894 0.005 -0.001 0.115 C11 C8 #13 H9 4 1 5 0 105.769 -5.648 0.019 -0.082 0.300 H9 C8 #13 C11 5 1 4 0 105.769 -5.648 0.005 -0.007 0.100 C7 C9 #14 H10 1 1 5 0 111.691 1.142 0.031 0.020 0.227 H10 C9 #14 C7 5 1 1 0 111.691 1.142 0.002 0.001 0.070 C7 C9 #14 H11 1 1 5 0 111.218 0.669 0.031 0.012 0.227 H11 C9 #14 C7 5 1 1 0 111.218 0.669 0.002 0.000 0.070 C7 C9 #14 H12 1 1 5 0 111.035 0.486 0.031 0.009 0.227 H12 C9 #14 C7 5 1 1 0 111.035 0.486 0.003 0.000 0.070 H10 C9 #14 H11 5 1 5 0 107.750 -1.086 0.002 -0.001 0.115 H11 C9 #14 H10 5 1 5 0 107.750 -1.086 0.002 -0.001 0.115 H10 C9 #14 H12 5 1 5 0 107.827 -1.009 0.002 -0.001 0.115 H12 C9 #14 H10 5 1 5 0 107.827 -1.009 0.003 -0.001 0.115 H11 C9 #14 H12 5 1 5 0 107.119 -1.717 0.002 -0.001 0.115 H12 C9 #14 H11 5 1 5 0 107.119 -1.717 0.003 -0.002 0.115 S1 C10 #15 N2 16 3 10 0 118.825 -4.325 0.007 -0.041 0.500 N2 C10 #15 S1 10 3 16 0 118.825 -4.325 0.001 -0.004 0.300 S1 C10 #15 C8 16 3 1 0 125.195 5.209 0.007 0.049 0.500 C8 C10 #15 S1 1 3 16 0 125.195 5.209 0.037 0.147 0.300 N2 C10 #15 C8 10 3 1 0 115.957 3.222 0.001 0.007 0.732 C8 C10 #15 N2 1 3 10 0 115.957 3.222 0.037 0.067 0.223 C4 C12 #17 H13 2 1 5 0 111.732 1.440 0.009 0.008 0.234 H13 C12 #17 C4 5 1 2 0 111.732 1.440 0.002 0.001 0.088 C4 C12 #17 H14 2 1 5 0 110.504 0.212 0.009 0.001 0.234 H14 C12 #17 C4 5 1 2 0 110.504 0.212 0.002 0.000 0.088 C4 C12 #17 H15 2 1 5 0 110.553 0.261 0.009 0.001 0.234 H15 C12 #17 C4 5 1 2 0 110.553 0.261 0.002 0.000 0.088 H13 C12 #17 H14 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115 H14 C12 #17 H13 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115 H13 C12 #17 H15 5 1 5 0 107.687 -1.149 0.002 -0.001 0.115 H15 C12 #17 H13 5 1 5 0 107.687 -1.149 0.002 -0.001 0.115 H14 C12 #17 H15 5 1 5 0 108.559 -0.277 0.002 0.000 0.115 H15 C12 #17 H14 5 1 5 0 108.559 -0.277 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9878 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C5 C6 #11 2 40 2 1 4.955 -0.003 -0.005 C1 N1 C6 C5 #10 2 40 1 2 -5.081 -0.003 -0.005 C5 N1 C6 C1 #6 2 40 1 2 5.087 -0.003 -0.005 C10 N2 H1 H2 #19 3 10 28 28 -17.039 -0.121 -0.019 C10 N2 H2 H1 #18 3 10 28 28 17.477 -0.127 -0.019 H1 N2 H2 C10 #15 28 10 28 3 -16.687 -0.116 -0.019 N1 C1 C2 H3 #20 40 2 2 5 -0.257 0.000 0.012 N1 C1 H3 C2 #7 40 2 5 2 0.230 0.000 0.012 C2 C1 H3 N1 #3 2 2 5 40 -0.245 0.000 0.012 C1 C2 C3 C7 #12 2 2 3 1 0.302 0.000 0.026 C1 C2 C7 C3 #8 2 2 1 3 -0.323 0.000 0.026 C3 C2 C7 C1 #6 3 2 1 2 0.313 0.000 0.026 O1 C3 C2 C4 #9 7 3 2 2 1.270 0.005 0.130 O1 C3 C4 C2 #7 7 3 2 2 -1.269 0.005 0.130 C2 C3 C4 O1 #2 2 3 2 7 1.237 0.004 0.130 C3 C4 C5 C12 #17 3 2 2 1 0.487 0.000 0.026 C3 C4 C12 C5 #10 3 2 1 2 -0.491 0.000 0.026 C5 C4 C12 C3 #8 2 2 1 3 0.528 0.000 0.026 N1 C5 C4 H4 #21 40 2 2 5 -0.279 0.000 0.012 N1 C5 H4 C4 #9 40 2 5 2 0.253 0.000 0.012 C4 C5 H4 N1 #3 2 2 5 40 -0.268 0.000 0.012 S1 C10 N2 C8 #13 16 3 10 1 -1.490 0.006 0.130 S1 C10 C8 N2 #4 16 3 1 10 1.597 0.007 0.130 N2 C10 C8 S1 #1 10 3 1 16 -1.452 0.006 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3386 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C10 #15 N2 #4 H1 16 3 10 28 0 3.835 0.027 0.000 6.000 0.000 S1 C10 #15 N2 #4 H2 16 3 10 28 0 163.765 0.469 0.000 6.000 0.000 S1 C10 #15 C8 #13 C7 16 3 1 1 0 -70.968 0.382 0.000 0.400 0.300 S1 C10 #15 C8 #13 C11 16 3 1 4 0 54.165 0.270 0.000 0.400 0.300 S1 C10 #15 C8 #13 H9 16 3 1 5 0 169.228 0.037 0.000 0.400 0.300 O1 C3 #8 C2 #7 C1 7 3 2 2 1 -174.030 0.022 0.362 1.978 0.000 O1 C3 #8 C2 #7 C7 7 3 2 1 1 5.620 -0.692 -0.401 2.028 -0.318 O1 C3 #8 C4 #9 C5 7 3 2 2 1 174.400 0.020 0.362 1.978 0.000 O1 C3 #8 C4 #9 C12 7 3 2 1 1 -5.048 -0.697 -0.401 2.028 -0.318 N1 C1 #6 C2 #7 C3 40 2 2 3 0 -0.829 0.003 0.000 12.000 0.000 N1 C1 #6 C2 #7 C7 40 2 2 1 0 179.531 0.001 0.000 12.000 0.000 N1 C5 #10 C4 #9 C3 40 2 2 3 0 0.009 0.000 0.000 12.000 0.000 N1 C5 #10 C4 #9 C12 40 2 2 1 0 179.416 0.001 0.000 12.000 0.000 N2 C10 #15 C8 #13 C7 10 3 1 1 0 107.256 1.927 -0.927 1.112 1.388 N2 C10 #15 C8 #13 C11 10 3 1 4 0 -127.611 0.539 0.000 0.400 0.300 N2 C10 #15 C8 #13 H9 10 3 1 5 0 -12.549 -0.296 -0.412 0.693 0.087 C1 N1 #3 C5 #10 C4 2 40 2 2 0 3.749 0.016 0.000 3.700 0.000 C1 N1 #3 C5 #10 H4 2 40 2 5 0 -176.558 0.013 0.000 3.700 0.000 C1 N1 #3 C6 #11 H5 2 40 1 5 0 -34.032 0.099 0.000 0.000 0.250 C1 N1 #3 C6 #11 H6 2 40 1 5 0 -153.460 0.102 0.000 0.000 0.250 C1 N1 #3 C6 #11 H7 2 40 1 5 0 86.252 0.101 0.000 0.000 0.250 C1 C2 #7 C3 #8 C4 2 2 3 2 1 4.528 0.016 0.000 2.500 0.000 C1 C2 #7 C7 #12 C8 2 2 1 1 0 127.739 -0.529 -0.494 0.274 -0.630 C1 C2 #7 C7 #12 C9 2 2 1 1 0 -106.455 -0.479 -0.494 0.274 -0.630 C1 C2 #7 C7 #12 H8 2 2 1 5 0 7.882 -0.022 0.501 -0.410 -0.535 C2 C1 #6 N1 #3 C5 2 2 40 2 0 -3.298 0.012 0.000 3.700 0.000 C2 C1 #6 N1 #3 C6 2 2 40 1 0 -177.532 0.007 0.000 3.700 0.000 C2 C3 #8 C4 #9 C5 2 3 2 2 1 -4.160 0.013 0.000 2.500 0.000 C2 C3 #8 C4 #9 C12 2 3 2 1 1 176.392 0.010 0.000 2.500 0.000 C2 C7 #12 C8 #13 C10 2 1 1 3 0 -43.094 0.055 0.000 0.000 0.300 C2 C7 #12 C8 #13 C11 2 1 1 4 0 -168.053 0.028 0.000 0.000 0.300 C2 C7 #12 C8 #13 H9 2 1 1 5 0 76.037 -0.164 0.321 -0.411 0.144 C2 C7 #12 C9 #14 H10 2 1 1 5 0 -68.880 -0.132 0.321 -0.411 0.144 C2 C7 #12 C9 #14 H11 2 1 1 5 0 170.698 0.000 0.321 -0.411 0.144 C2 C7 #12 C9 #14 H12 2 1 1 5 0 51.515 0.016 0.321 -0.411 0.144 C3 C2 #7 C1 #6 H3 3 2 2 5 0 179.470 0.001 0.000 12.000 0.000 C3 C2 #7 C7 #12 C8 3 2 1 1 2 -51.887 0.000 0.000 0.000 0.000 C3 C2 #7 C7 #12 C9 3 2 1 1 2 73.920 0.000 0.000 0.000 0.000 C3 C2 #7 C7 #12 H8 3 2 1 5 2 -171.743 -0.005 0.000 0.000 -0.108 C3 C4 #9 C5 #10 H4 3 2 2 5 0 -179.665 0.000 0.000 12.000 0.000 C3 C4 #9 C12 #17 H13 3 2 1 5 2 -179.724 0.000 0.000 0.000 -0.108 C3 C4 #9 C12 #17 H14 3 2 1 5 2 -59.847 0.000 0.000 0.000 -0.108 C3 C4 #9 C12 #17 H15 3 2 1 5 2 60.360 0.000 0.000 0.000 -0.108 C4 C3 #8 C2 #7 C7 2 3 2 1 1 -175.822 0.013 0.000 2.500 0.000 C4 C5 #10 N1 #3 C6 2 2 40 1 0 177.976 0.005 0.000 3.700 0.000 C5 N1 #3 C1 #6 H3 2 40 2 5 0 176.421 0.014 0.000 3.700 0.000 C5 N1 #3 C6 #11 H5 2 40 1 5 0 151.887 0.113 0.000 0.000 0.250 C5 N1 #3 C6 #11 H6 2 40 1 5 0 32.460 0.109 0.000 0.000 0.250 C5 N1 #3 C6 #11 H7 2 40 1 5 0 -87.828 0.111 0.000 0.000 0.250 C5 C4 #9 C12 #17 H13 2 2 1 5 0 0.874 -0.034 0.501 -0.410 -0.535 C5 C4 #9 C12 #17 H14 2 2 1 5 0 120.751 -0.715 0.501 -0.410 -0.535 C5 C4 #9 C12 #17 H15 2 2 1 5 0 -119.042 -0.719 0.501 -0.410 -0.535 C6 N1 #3 C1 #6 H3 1 40 2 5 0 2.187 0.005 0.000 3.700 0.000 C6 N1 #3 C5 #10 H4 1 40 2 5 0 -2.331 0.006 0.000 3.700 0.000 C7 C2 #7 C1 #6 H3 1 2 2 5 0 -0.170 0.000 0.000 12.000 0.000 C8 C7 #12 C9 #14 H10 1 1 1 5 0 59.297 0.017 0.639 -0.630 0.264 C8 C7 #12 C9 #14 H11 1 1 1 5 0 -61.125 -0.009 0.639 -0.630 0.264 C8 C7 #12 C9 #14 H12 1 1 1 5 0 179.691 0.000 0.639 -0.630 0.264 C8 C10 #15 N2 #4 H1 1 3 10 28 0 -174.508 0.080 -0.294 5.805 1.342 C8 C10 #15 N2 #4 H2 1 3 10 28 0 -14.578 1.234 -0.294 5.805 1.342 C9 C7 #12 C8 #13 C10 1 1 1 3 0 -167.628 0.008 0.066 -0.156 0.143 C9 C7 #12 C8 #13 C11 1 1 1 4 0 67.413 0.011 0.000 0.000 0.300 C9 C7 #12 C8 #13 H9 1 1 1 5 0 -48.498 0.201 0.639 -0.630 0.264 C10 C8 #13 C7 #12 H8 3 1 1 5 0 76.763 -0.102 -0.256 0.058 0.000 C11 C8 #13 C7 #12 H8 4 1 1 5 0 -48.196 0.028 0.000 0.000 0.300 C12 C4 #9 C5 #10 H4 1 2 2 5 0 -0.259 0.000 0.000 12.000 0.000 H8 C7 #12 C8 #13 H9 5 1 1 5 0 -164.107 -0.047 0.284 -1.386 0.314 H8 C7 #12 C9 #14 H10 5 1 1 5 0 175.818 -0.003 0.284 -1.386 0.314 H8 C7 #12 C9 #14 H11 5 1 1 5 0 55.396 -0.712 0.284 -1.386 0.314 H8 C7 #12 C9 #14 H12 5 1 1 5 0 -63.787 -0.908 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -0.1224 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 2.515 28.417 67.286 -38.869 -26.989 1.087 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 4.829 -0.067 0.019 -0.086 14.741 4.258 0.098 N1 #3 S1 #1 5.089 -0.070 0.016 -0.086 13.974 4.358 0.119 N1 #3 O1 #2 4.042 -0.057 0.024 -0.081 26.328 3.717 0.070 N2 #4 O1 #2 2.996 0.364 0.930 -0.567 49.712 3.717 0.070 N3 #5 S1 #1 3.998 -0.067 0.351 -0.417 17.368 4.358 0.119 C1 #6 S1 #1 4.173 -0.099 0.294 -0.394 1.494 4.459 0.128 C1 #6 O1 #2 3.538 -0.020 0.216 -0.236 1.978 3.916 0.061 C1 #6 N2 #4 4.355 -0.058 0.027 -0.085 3.015 4.055 0.068 C2 #7 S1 #1 3.844 0.123 0.794 -0.672 4.012 4.459 0.128 C2 #7 N2 #4 3.477 0.080 0.449 -0.369 9.325 4.055 0.068 C3 #8 S1 #1 4.594 -0.111 0.066 -0.178 -14.706 4.387 0.120 C3 #8 N1 #3 2.815 1.951 3.170 -1.219 -26.771 3.938 0.070 C3 #8 N2 #4 3.299 0.162 0.602 -0.440 -42.925 3.938 0.070 C4 #9 N2 #4 4.270 -0.062 0.035 -0.097 7.613 4.055 0.068 C4 #9 C1 #6 2.805 3.818 5.626 -1.808 0.540 4.193 0.068 C5 #10 O1 #2 3.538 -0.020 0.216 -0.236 1.978 3.916 0.061 C5 #10 C2 #7 2.818 3.654 5.412 -1.758 0.538 4.193 0.068 C6 #11 C2 #7 3.745 -0.039 0.192 -0.231 -2.999 4.075 0.067 C6 #11 C3 #8 4.281 -0.057 0.025 -0.081 15.317 3.961 0.068 C6 #11 C4 #9 3.739 -0.038 0.196 -0.233 -3.004 4.075 0.067 C7 #12 S1 #1 3.499 0.698 1.701 -1.003 -3.685 4.372 0.118 C7 #12 O1 #2 2.911 0.632 1.316 -0.684 -6.626 3.747 0.067 C7 #12 N1 #3 3.824 -0.069 0.094 -0.163 -5.056 3.914 0.070 C7 #12 N2 #4 3.477 0.002 0.304 -0.302 -7.806 3.914 0.070 C7 #12 N3 #5 3.502 -0.009 0.279 -0.288 -5.398 3.914 0.070 C7 #12 C4 #9 3.964 -0.065 0.094 -0.159 -1.062 4.075 0.067 C7 #12 C5 #10 4.336 -0.059 0.030 -0.089 -0.523 4.075 0.067 C8 #13 O1 #2 2.969 0.465 1.067 -0.603 -16.365 3.747 0.067 C8 #13 C1 #6 3.702 -0.028 0.221 -0.249 -0.866 4.075 0.067 C8 #13 C3 #8 3.173 0.395 0.967 -0.572 10.916 3.961 0.068 C8 #13 C4 #9 4.607 -0.046 0.013 -0.059 -2.304 4.075 0.067 C9 #14 S1 #1 4.969 -0.080 0.022 -0.102 0.000 4.372 0.118 C9 #14 O1 #2 3.301 0.016 0.319 -0.304 0.000 3.747 0.067 C9 #14 N3 #5 3.818 -0.068 0.096 -0.164 0.000 3.914 0.070 C9 #14 C1 #6 3.447 0.120 0.515 -0.395 0.000 4.075 0.067 C9 #14 C3 #8 3.230 0.284 0.794 -0.510 0.000 3.961 0.068 C9 #14 C4 #9 4.533 -0.049 0.017 -0.066 0.000 4.075 0.067 C10 #15 O1 #2 3.342 0.008 0.299 -0.291 -21.151 3.776 0.066 C10 #15 N3 #5 3.504 -0.001 0.298 -0.298 -14.796 3.938 0.070 C10 #15 C1 #6 3.807 -0.048 0.168 -0.216 -1.632 4.095 0.067 C10 #15 C2 #7 2.982 1.510 2.552 -1.042 -3.854 4.095 0.067 C10 #15 C3 #8 3.403 0.091 0.469 -0.378 19.726 3.984 0.068 C10 #15 C4 #9 4.579 -0.049 0.016 -0.064 -3.366 4.095 0.067 C10 #15 C9 #14 3.915 -0.068 0.079 -0.146 0.000 3.961 0.068 C11 #16 S1 #1 3.265 2.563 4.423 -1.860 -10.194 4.445 0.127 C11 #16 O1 #2 4.345 -0.045 0.015 -0.060 -15.380 3.889 0.062 C11 #16 N2 #4 3.541 0.023 0.341 -0.318 -19.812 4.032 0.068 C11 #16 C2 #7 3.871 -0.047 0.175 -0.222 -2.808 4.174 0.068 C11 #16 C3 #8 4.607 -0.046 0.013 -0.060 13.779 4.073 0.067 C11 #16 C9 #14 3.071 0.909 1.716 -0.807 0.000 4.053 0.067 C12 #17 O1 #2 2.836 0.918 1.727 -0.809 -6.799 3.747 0.067 C12 #17 N1 #3 3.804 -0.068 0.101 -0.168 -5.083 3.914 0.070 C12 #17 C1 #6 4.295 -0.061 0.034 -0.094 -0.528 4.075 0.067 C12 #17 C2 #7 3.919 -0.063 0.109 -0.172 -1.074 4.075 0.067 H1 #18 S1 #1 2.730 -0.022 0.063 -0.085 -12.595 2.912 0.028 H1 #18 C8 #13 3.393 -0.032 0.021 -0.053 6.986 3.276 0.033 H2 #19 O1 #2 2.244 -0.011 0.055 -0.066 -30.533 2.443 0.019 H2 #19 C2 #7 3.407 -0.031 0.031 -0.062 -4.399 3.403 0.031 H2 #19 C3 #8 2.841 0.032 0.205 -0.173 22.997 3.299 0.033 H2 #19 C7 #12 3.530 -0.028 0.013 -0.040 4.742 3.276 0.033 H2 #19 C8 #13 2.634 0.180 0.452 -0.272 8.961 3.276 0.033 H3 #20 S1 #1 4.155 -0.038 0.038 -0.077 -4.502 4.159 0.038 H3 #20 C3 #8 3.431 -0.023 0.057 -0.080 5.808 3.633 0.027 H3 #20 C4 #9 3.887 -0.024 0.018 -0.042 -1.566 3.793 0.025 H3 #20 C5 #10 3.326 0.009 0.125 -0.116 -0.553 3.793 0.025 H3 #20 C6 #11 2.590 0.727 1.198 -0.471 5.223 3.599 0.028 H3 #20 C7 #12 2.755 0.330 0.647 -0.317 1.840 3.599 0.028 H3 #20 C9 #14 3.670 -0.028 0.022 -0.049 0.000 3.599 0.028 H4 #21 C1 #6 3.330 0.008 0.123 -0.115 -0.553 3.793 0.025 H4 #21 C2 #7 3.900 -0.024 0.017 -0.041 -1.561 3.793 0.025 H4 #21 C3 #8 3.431 -0.023 0.057 -0.080 5.808 3.633 0.027 H4 #21 C6 #11 2.600 0.694 1.153 -0.459 5.202 3.599 0.028 H4 #21 C12 #17 2.768 0.310 0.617 -0.308 1.832 3.599 0.028 H5 #22 C1 #6 2.655 0.869 1.360 -0.492 0.000 3.793 0.025 H5 #22 C2 #7 3.983 -0.023 0.013 -0.036 0.000 3.793 0.025 H5 #22 C5 #10 3.349 0.004 0.115 -0.110 0.000 3.793 0.025 H5 #22 H3 #20 2.360 0.144 0.336 -0.192 0.000 2.970 0.022 H6 #23 C1 #6 3.354 0.003 0.113 -0.109 0.000 3.793 0.025 H6 #23 C4 #9 3.976 -0.023 0.013 -0.036 0.000 3.793 0.025 H6 #23 C5 #10 2.651 0.884 1.381 -0.497 0.000 3.793 0.025 H6 #23 H4 #21 2.359 0.145 0.337 -0.192 0.000 2.970 0.022 H7 #24 C1 #6 2.969 0.208 0.449 -0.241 0.000 3.793 0.025 H7 #24 C5 #10 2.981 0.195 0.430 -0.234 0.000 3.793 0.025 H7 #24 H3 #20 2.977 -0.022 0.021 -0.042 0.000 2.970 0.022 H7 #24 H4 #21 3.008 -0.021 0.018 -0.040 0.000 2.970 0.022 H8 #25 S1 #1 3.320 0.234 0.562 -0.328 0.000 4.159 0.038 H8 #25 N3 #5 3.423 -0.028 0.049 -0.077 0.000 3.563 0.030 H8 #25 C1 #6 2.590 1.126 1.701 -0.575 0.000 3.793 0.025 H8 #25 C3 #8 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027 H8 #25 C10 #15 2.926 0.145 0.368 -0.224 0.000 3.633 0.027 H8 #25 C11 #16 2.629 0.905 1.412 -0.508 0.000 3.763 0.025 H8 #25 H3 #20 2.367 0.136 0.324 -0.188 0.000 2.970 0.022 H9 #26 S1 #1 3.708 -0.002 0.158 -0.161 0.000 4.159 0.038 H9 #26 O1 #2 2.431 0.656 1.158 -0.502 0.000 3.280 0.036 H9 #26 N2 #4 2.479 1.125 1.743 -0.619 0.000 3.563 0.030 H9 #26 N3 #5 3.114 0.014 0.157 -0.143 0.000 3.563 0.030 H9 #26 C2 #7 2.970 0.208 0.448 -0.240 0.000 3.793 0.025 H9 #26 C3 #8 3.048 0.062 0.234 -0.172 0.000 3.633 0.027 H9 #26 C9 #14 2.690 0.457 0.827 -0.370 0.000 3.599 0.028 H9 #26 H2 #19 2.248 0.112 0.285 -0.173 0.000 2.792 0.021 H9 #26 H8 #25 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022 H10 #27 O1 #2 2.771 0.067 0.284 -0.217 0.000 3.280 0.036 H10 #27 C1 #6 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025 H10 #27 C2 #7 2.823 0.423 0.756 -0.333 0.000 3.793 0.025 H10 #27 C3 #8 3.029 0.072 0.250 -0.179 0.000 3.633 0.027 H10 #27 C8 #13 2.814 0.242 0.519 -0.277 0.000 3.599 0.028 H10 #27 C11 #16 3.478 -0.016 0.067 -0.084 0.000 3.763 0.025 H10 #27 H8 #25 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H10 #27 H9 #26 2.500 0.044 0.176 -0.132 0.000 2.970 0.022 H11 #28 N3 #5 3.210 -0.008 0.109 -0.117 0.000 3.563 0.030 H11 #28 C2 #7 3.447 -0.010 0.081 -0.092 0.000 3.793 0.025 H11 #28 C8 #13 2.821 0.233 0.505 -0.272 0.000 3.599 0.028 H11 #28 C11 #16 2.770 0.496 0.860 -0.364 0.000 3.763 0.025 H11 #28 H8 #25 2.439 0.079 0.234 -0.155 0.000 2.970 0.022 H11 #28 H9 #26 3.015 -0.021 0.018 -0.039 0.000 2.970 0.022 H12 #29 C1 #6 3.284 0.019 0.145 -0.125 0.000 3.793 0.025 H12 #29 C2 #7 2.673 0.806 1.277 -0.471 0.000 3.793 0.025 H12 #29 C3 #8 3.500 -0.026 0.044 -0.070 0.000 3.633 0.027 H12 #29 C8 #13 3.514 -0.028 0.038 -0.066 0.000 3.599 0.028 H12 #29 H8 #25 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 H13 #30 C3 #8 3.492 -0.026 0.045 -0.071 0.000 3.633 0.027 H13 #30 C5 #10 2.664 0.838 1.319 -0.481 0.000 3.793 0.025 H13 #30 H4 #21 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H14 #31 O1 #2 2.857 0.021 0.199 -0.178 0.000 3.280 0.036 H14 #31 C3 #8 2.839 0.239 0.511 -0.272 0.000 3.633 0.027 H14 #31 C5 #10 3.223 0.039 0.180 -0.142 0.000 3.793 0.025 H15 #32 O1 #2 2.806 0.046 0.246 -0.200 0.000 3.280 0.036 H15 #32 C3 #8 2.844 0.233 0.502 -0.269 0.000 3.633 0.027 H15 #32 C5 #10 3.215 0.042 0.186 -0.144 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-N-BUTYL-3-(1,2-BENZISOTHIAZOL-3-YL)UREA (PHYTOCIDAL AGENT 981051413 New Structure Name/Conformational Index: FIVRAD RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI O1 #2 O=CN N1 #3 N5A N2 #4 NC=O N3 #5 NC=O C1 #6 C5B C2 #7 C5B C3 #8 C5A C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CONN C9 #14 CR C10 #15 CR C11 #16 CR C12 #17 CR H1 #18 HNCO H2 #19 HNCO H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 O1 #2 7 N1 #3 65 N2 #4 10 N3 #5 10 C1 #6 64 C2 #7 64 C3 #8 63 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 3 C9 #14 1 C10 #15 1 C11 #16 1 C12 #17 1 H1 #18 28 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.181 O1 #2 -0.570 N1 #3 -0.510 N2 #4 -0.493 N3 #5 -0.730 C1 #6 0.352 C2 #7 0.000 C3 #8 0.040 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.150 C8 #13 0.690 C9 #14 0.300 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.370 H2 #19 0.370 H3 #20 0.150 H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -71.32747 Bond Stretching 3.07657 Angle Bending 10.14676 Out-of-Plane Bending -0.61956 Stretch-Bend -1.96067 Bond Torsion Rotatable Bonds -4.98367 Ring Bonds 0.00355 Total Torsion -4.98013 Nonbonded vdW Repulsion 51.00297 vdW Attraction -27.85975 Net vdW 23.14321 Electrostatic -100.13366 RMS gradient = 3.32E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #3 44 65 0 1.648 1.684 -0.036 0.345 3.374 S1 #1 C3 #8 44 63 0 1.715 1.717 -0.002 0.002 3.589 O1 #2 C8 #13 7 3 0 1.230 1.222 0.008 0.057 12.950 N1 #3 C1 #6 65 64 0 1.333 1.335 -0.002 0.002 8.258 N2 #4 C1 #6 10 64 0 1.388 1.376 0.012 0.056 5.952 N2 #4 C8 #13 10 3 0 1.361 1.369 -0.008 0.027 5.829 N2 #4 H1 #18 10 28 0 1.008 1.015 -0.007 0.023 6.663 N3 #5 C8 #13 10 3 0 1.360 1.369 -0.009 0.035 5.829 N3 #5 C9 #14 10 1 0 1.445 1.436 0.009 0.027 4.664 N3 #5 H2 #19 10 28 0 1.017 1.015 0.002 0.002 6.663 C1 #6 C2 #7 64 64 0 1.454 1.418 0.036 0.369 4.313 C2 #7 C3 #8 64 63 0 1.397 1.377 0.020 0.204 7.118 C2 #7 C7 #12 64 37 0 1.419 1.379 0.040 0.660 6.161 C3 #8 C4 #9 63 37 0 1.405 1.372 0.033 0.450 6.095 C4 #9 C5 #10 37 37 0 1.396 1.374 0.022 0.190 5.573 C4 #9 H3 #20 37 5 0 1.086 1.084 0.002 0.002 5.306 C5 #10 C6 #11 37 37 0 1.389 1.374 0.015 0.088 5.573 C5 #10 H4 #21 37 5 0 1.088 1.084 0.004 0.007 5.306 C6 #11 C7 #12 37 37 0 1.400 1.374 0.026 0.253 5.573 C6 #11 H5 #22 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #12 H6 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #14 C10 #15 1 1 0 1.525 1.508 0.017 0.082 4.258 C9 #14 H7 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #14 H8 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #15 C11 #16 1 1 0 1.527 1.508 0.019 0.112 4.258 C10 #15 H9 #26 1 5 0 1.097 1.093 0.004 0.007 4.766 C10 #15 H10 #27 1 5 0 1.097 1.093 0.004 0.006 4.766 C11 #16 C12 #17 1 1 0 1.520 1.508 0.012 0.046 4.258 C11 #16 H11 #28 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #16 H12 #29 1 5 0 1.096 1.093 0.003 0.004 4.766 C12 #17 H13 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #17 H14 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #17 H15 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.0766 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 C3 65 44 63 0 96.564 94.137 2.427 0.287 2.261 S1 N1 #3 C1 44 65 64 0 109.685 103.829 5.856 1.031 1.430 C1 N2 #4 C8 64 10 3 0 129.458 117.574 11.884 2.975 1.048 C1 N2 #4 H1 64 10 28 0 117.435 117.575 -0.140 0.000 0.643 C8 N2 #4 H1 3 10 28 0 113.085 120.277 -7.192 0.685 0.575 C8 N3 #5 C9 3 10 1 0 121.908 119.600 2.308 0.094 0.821 C8 N3 #5 H2 3 10 28 0 114.588 120.277 -5.689 0.424 0.575 C9 N3 #5 H2 1 10 28 0 118.657 120.066 -1.409 0.024 0.552 N1 C1 #6 N2 65 64 10 0 122.567 124.788 -2.221 0.112 1.016 N1 C1 #6 C2 65 64 64 0 115.565 113.570 1.995 0.079 0.916 N2 C1 #6 C2 10 64 64 0 121.861 125.735 -3.874 0.302 0.893 C1 C2 #7 C3 64 64 63 0 110.029 108.239 1.790 0.060 0.866 C1 C2 #7 C7 64 64 37 0 132.422 136.087 -3.665 0.258 0.854 C3 C2 #7 C7 63 64 37 0 117.549 117.966 -0.417 0.003 0.906 S1 C3 #8 C2 44 63 64 0 108.154 108.480 -0.326 0.002 0.853 S1 C3 #8 C4 44 63 37 0 129.261 133.930 -4.669 0.377 0.764 C2 C3 #8 C4 64 63 37 0 122.585 122.881 -0.296 0.001 0.679 C3 C4 #9 C5 63 37 37 0 118.375 111.243 7.132 0.507 0.478 C3 C4 #9 H3 63 37 5 0 120.978 121.238 -0.260 0.001 0.702 C5 C4 #9 H3 37 37 5 0 120.647 120.571 0.076 0.000 0.563 C4 C5 #10 C6 37 37 37 0 120.654 119.977 0.677 0.007 0.669 C4 C5 #10 H4 37 37 5 0 119.572 120.571 -0.999 0.012 0.563 C6 C5 #10 H4 37 37 5 0 119.774 120.571 -0.797 0.008 0.563 C5 C6 #11 C7 37 37 37 0 120.505 119.977 0.528 0.004 0.669 C5 C6 #11 H5 37 37 5 0 119.828 120.571 -0.743 0.007 0.563 C7 C6 #11 H5 37 37 5 0 119.667 120.571 -0.904 0.010 0.563 C2 C7 #12 C6 64 37 37 0 120.332 112.567 7.765 0.529 0.423 C2 C7 #12 H6 64 37 5 0 120.633 121.446 -0.813 0.008 0.523 C6 C7 #12 H6 37 37 5 0 119.035 120.571 -1.536 0.029 0.563 O1 C8 #13 N2 7 3 10 0 119.131 127.152 -8.021 1.351 0.907 O1 C8 #13 N3 7 3 10 0 123.313 127.152 -3.839 0.301 0.907 N2 C8 #13 N3 10 3 10 0 117.542 114.923 2.619 0.238 1.612 N3 C9 #14 C10 10 1 1 0 111.192 109.960 1.232 0.035 1.050 N3 C9 #14 H7 10 1 5 0 107.396 107.646 -0.250 0.001 0.740 N3 C9 #14 H8 10 1 5 0 108.920 107.646 1.274 0.026 0.740 C10 C9 #14 H7 1 1 5 0 110.768 110.549 0.219 0.001 0.636 C10 C9 #14 H8 1 1 5 0 110.700 110.549 0.151 0.000 0.636 H7 C9 #14 H8 5 1 5 0 107.736 108.836 -1.100 0.014 0.516 C9 C10 #15 C11 1 1 1 0 111.372 109.608 1.764 0.057 0.851 C9 C10 #15 H9 1 1 5 0 109.625 110.549 -0.924 0.012 0.636 C9 C10 #15 H10 1 1 5 0 109.546 110.549 -1.003 0.014 0.636 C11 C10 #15 H9 1 1 5 0 109.764 110.549 -0.785 0.009 0.636 C11 C10 #15 H10 1 1 5 0 109.824 110.549 -0.725 0.007 0.636 H9 C10 #15 H10 5 1 5 0 106.592 108.836 -2.244 0.058 0.516 C10 C11 #16 C12 1 1 1 0 111.496 109.608 1.888 0.066 0.851 C10 C11 #16 H11 1 1 5 0 109.864 110.549 -0.685 0.007 0.636 C10 C11 #16 H12 1 1 5 0 109.858 110.549 -0.691 0.007 0.636 C12 C11 #16 H11 1 1 5 0 109.144 110.549 -1.405 0.028 0.636 C12 C11 #16 H12 1 1 5 0 109.152 110.549 -1.397 0.027 0.636 H11 C11 #16 H12 5 1 5 0 107.225 108.836 -1.611 0.030 0.516 C11 C12 #17 H13 1 1 5 0 111.001 110.549 0.452 0.003 0.636 C11 C12 #17 H14 1 1 5 0 110.998 110.549 0.449 0.003 0.636 C11 C12 #17 H15 1 1 5 0 110.260 110.549 -0.289 0.001 0.636 H13 C12 #17 H14 5 1 5 0 108.314 108.836 -0.522 0.003 0.516 H13 C12 #17 H15 5 1 5 0 108.082 108.836 -0.754 0.006 0.516 H14 C12 #17 H15 5 1 5 0 108.079 108.836 -0.757 0.007 0.516 TOTAL ANGLE STRAIN ENERGY = 10.1468 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 C3 65 44 63 0 96.564 2.427 -0.036 -0.217 0.978 C3 S1 #1 N1 63 44 65 0 96.564 2.427 -0.002 -0.013 0.857 S1 N1 #3 C1 44 65 64 0 109.685 5.856 -0.036 -0.436 0.816 C1 N1 #3 S1 64 65 44 0 109.685 5.856 -0.002 -0.016 0.543 C1 N2 #4 C8 64 10 3 0 129.458 11.884 0.012 0.103 0.300 C8 N2 #4 C1 3 10 64 0 129.458 11.884 -0.008 -0.072 0.300 C1 N2 #4 H1 64 10 28 0 117.435 -0.140 0.012 -0.001 0.300 H1 N2 #4 C1 28 10 64 0 117.435 -0.140 -0.007 0.000 0.100 C8 N2 #4 H1 3 10 28 0 113.085 -7.192 -0.008 0.020 0.137 H1 N2 #4 C8 28 10 3 0 113.085 -7.192 -0.007 0.008 0.066 C8 N3 #5 C9 3 10 1 0 121.908 2.308 -0.009 -0.018 0.340 C9 N3 #5 C8 1 10 3 0 121.908 2.308 0.009 -0.001 -0.021 C8 N3 #5 H2 3 10 28 0 114.588 -5.689 -0.009 0.018 0.137 H2 N3 #5 C8 28 10 3 0 114.588 -5.689 0.002 -0.002 0.066 C9 N3 #5 H2 1 10 28 0 118.657 -1.409 0.009 -0.005 0.155 H2 N3 #5 C9 28 10 1 0 118.657 -1.409 0.002 0.000 -0.051 N1 C1 #6 N2 65 64 10 0 122.567 -2.221 -0.002 0.003 0.300 N2 C1 #6 N1 10 64 65 0 122.567 -2.221 0.012 -0.019 0.300 N1 C1 #6 C2 65 64 64 0 115.565 1.995 -0.002 -0.004 0.403 C2 C1 #6 N1 64 64 65 0 115.565 1.995 0.036 0.014 0.079 N2 C1 #6 C2 10 64 64 0 121.861 -3.874 0.012 -0.034 0.300 C2 C1 #6 N2 64 64 10 0 121.861 -3.874 0.036 -0.104 0.300 C1 C2 #7 C3 64 64 63 0 110.029 1.790 0.036 0.005 0.030 C3 C2 #7 C1 63 64 64 0 110.029 1.790 0.020 0.019 0.206 C1 C2 #7 C7 64 64 37 0 132.422 -3.665 0.036 -0.124 0.377 C7 C2 #7 C1 37 64 64 0 132.422 -3.665 0.040 -0.102 0.277 C3 C2 #7 C7 63 64 37 0 117.549 -0.417 0.020 -0.006 0.299 C7 C2 #7 C3 37 64 63 0 117.549 -0.417 0.040 -0.002 0.059 S1 C3 #8 C2 44 63 64 0 108.154 -0.326 -0.002 0.001 0.581 C2 C3 #8 S1 64 63 44 0 108.154 -0.326 0.020 -0.007 0.426 S1 C3 #8 C4 44 63 37 0 129.261 -4.669 -0.002 0.015 0.500 C4 C3 #8 S1 37 63 44 0 129.261 -4.669 0.033 -0.117 0.300 C2 C3 #8 C4 64 63 37 0 122.585 -0.296 0.020 -0.008 0.497 C4 C3 #8 C2 37 63 64 0 122.585 -0.296 0.033 0.001 -0.045 C3 C4 #9 C5 63 37 37 0 118.375 7.132 0.033 -0.128 -0.215 C5 C4 #9 C3 37 37 63 0 118.375 7.132 0.022 -0.069 -0.173 C3 C4 #9 H3 63 37 5 0 120.978 -0.260 0.033 -0.009 0.434 H3 C4 #9 C3 5 37 63 0 120.978 -0.260 0.002 0.000 0.216 C5 C4 #9 H3 37 37 5 0 120.647 0.076 0.022 0.001 0.250 H3 C4 #9 C5 5 37 37 0 120.647 0.076 0.002 0.000 0.279 C4 C5 #10 C6 37 37 37 0 120.654 0.677 0.022 -0.016 -0.411 C6 C5 #10 C4 37 37 37 0 120.654 0.677 0.015 -0.010 -0.411 C4 C5 #10 H4 37 37 5 0 119.572 -0.999 0.022 -0.014 0.250 H4 C5 #10 C4 5 37 37 0 119.572 -0.999 0.004 -0.003 0.279 C6 C5 #10 H4 37 37 5 0 119.774 -0.797 0.015 -0.008 0.250 H4 C5 #10 C6 5 37 37 0 119.774 -0.797 0.004 -0.002 0.279 C5 C6 #11 C7 37 37 37 0 120.505 0.528 0.015 -0.008 -0.411 C7 C6 #11 C5 37 37 37 0 120.505 0.528 0.026 -0.014 -0.411 C5 C6 #11 H5 37 37 5 0 119.828 -0.743 0.015 -0.007 0.250 H5 C6 #11 C5 5 37 37 0 119.828 -0.743 0.004 -0.002 0.279 C7 C6 #11 H5 37 37 5 0 119.667 -0.904 0.026 -0.015 0.250 H5 C6 #11 C7 5 37 37 0 119.667 -0.904 0.004 -0.003 0.279 C2 C7 #12 C6 64 37 37 0 120.332 7.765 0.040 -0.179 -0.229 C6 C7 #12 C2 37 37 64 0 120.332 7.765 0.026 -0.115 -0.229 C2 C7 #12 H6 64 37 5 0 120.633 -0.813 0.040 -0.030 0.364 H6 C7 #12 C2 5 37 64 0 120.633 -0.813 0.003 -0.001 0.167 C6 C7 #12 H6 37 37 5 0 119.035 -1.536 0.026 -0.025 0.250 H6 C7 #12 C6 5 37 37 0 119.035 -1.536 0.003 -0.003 0.279 O1 C8 #13 N2 7 3 10 0 119.131 -8.021 0.008 -0.122 0.771 N2 C8 #13 O1 10 3 7 0 119.131 -8.021 -0.008 0.057 0.353 O1 C8 #13 N3 7 3 10 0 123.313 -3.839 0.008 -0.059 0.771 N3 C8 #13 O1 10 3 7 0 123.313 -3.839 -0.009 0.031 0.353 N2 C8 #13 N3 10 3 10 0 117.542 2.619 -0.008 -0.055 1.050 N3 C8 #13 N2 10 3 10 0 117.542 2.619 -0.009 -0.063 1.050 N3 C9 #14 C10 10 1 1 0 111.192 1.232 0.009 0.009 0.338 C10 C9 #14 N3 1 1 10 0 111.192 1.232 0.017 0.010 0.187 N3 C9 #14 H7 10 1 5 0 107.396 -0.250 0.009 -0.001 0.261 H7 C9 #14 N3 5 1 10 0 107.396 -0.250 0.003 0.000 0.043 N3 C9 #14 H8 10 1 5 0 108.920 1.274 0.009 0.008 0.261 H8 C9 #14 N3 5 1 10 0 108.920 1.274 0.003 0.000 0.043 C10 C9 #14 H7 1 1 5 0 110.768 0.219 0.017 0.002 0.227 H7 C9 #14 C10 5 1 1 0 110.768 0.219 0.003 0.000 0.070 C10 C9 #14 H8 1 1 5 0 110.700 0.151 0.017 0.001 0.227 H8 C9 #14 C10 5 1 1 0 110.700 0.151 0.003 0.000 0.070 H7 C9 #14 H8 5 1 5 0 107.736 -1.100 0.003 -0.001 0.115 H8 C9 #14 H7 5 1 5 0 107.736 -1.100 0.003 -0.001 0.115 C9 C10 #15 C11 1 1 1 0 111.372 1.764 0.017 0.015 0.206 C11 C10 #15 C9 1 1 1 0 111.372 1.764 0.019 0.018 0.206 C9 C10 #15 H9 1 1 5 0 109.625 -0.924 0.017 -0.009 0.227 H9 C10 #15 C9 5 1 1 0 109.625 -0.924 0.004 -0.001 0.070 C9 C10 #15 H10 1 1 5 0 109.546 -1.003 0.017 -0.010 0.227 H10 C10 #15 C9 5 1 1 0 109.546 -1.003 0.004 -0.001 0.070 C11 C10 #15 H9 1 1 5 0 109.764 -0.785 0.019 -0.009 0.227 H9 C10 #15 C11 5 1 1 0 109.764 -0.785 0.004 -0.001 0.070 C11 C10 #15 H10 1 1 5 0 109.824 -0.725 0.019 -0.008 0.227 H10 C10 #15 C11 5 1 1 0 109.824 -0.725 0.004 -0.001 0.070 H9 C10 #15 H10 5 1 5 0 106.592 -2.244 0.004 -0.003 0.115 H10 C10 #15 H9 5 1 5 0 106.592 -2.244 0.004 -0.003 0.115 C10 C11 #16 C12 1 1 1 0 111.496 1.888 0.019 0.019 0.206 C12 C11 #16 C10 1 1 1 0 111.496 1.888 0.012 0.012 0.206 C10 C11 #16 H11 1 1 5 0 109.864 -0.685 0.019 -0.008 0.227 H11 C11 #16 C10 5 1 1 0 109.864 -0.685 0.003 0.000 0.070 C10 C11 #16 H12 1 1 5 0 109.858 -0.691 0.019 -0.008 0.227 H12 C11 #16 C10 5 1 1 0 109.858 -0.691 0.003 0.000 0.070 C12 C11 #16 H11 1 1 5 0 109.144 -1.405 0.012 -0.010 0.227 H11 C11 #16 C12 5 1 1 0 109.144 -1.405 0.003 -0.001 0.070 C12 C11 #16 H12 1 1 5 0 109.152 -1.397 0.012 -0.010 0.227 H12 C11 #16 C12 5 1 1 0 109.152 -1.397 0.003 -0.001 0.070 H11 C11 #16 H12 5 1 5 0 107.225 -1.611 0.003 -0.001 0.115 H12 C11 #16 H11 5 1 5 0 107.225 -1.611 0.003 -0.001 0.115 C11 C12 #17 H13 1 1 5 0 111.001 0.452 0.012 0.003 0.227 H13 C12 #17 C11 5 1 1 0 111.001 0.452 0.002 0.000 0.070 C11 C12 #17 H14 1 1 5 0 110.998 0.449 0.012 0.003 0.227 H14 C12 #17 C11 5 1 1 0 110.998 0.449 0.002 0.000 0.070 C11 C12 #17 H15 1 1 5 0 110.260 -0.289 0.012 -0.002 0.227 H15 C12 #17 C11 5 1 1 0 110.260 -0.289 0.002 0.000 0.070 H13 C12 #17 H14 5 1 5 0 108.314 -0.522 0.002 0.000 0.115 H14 C12 #17 H13 5 1 5 0 108.314 -0.522 0.002 0.000 0.115 H13 C12 #17 H15 5 1 5 0 108.082 -0.754 0.002 0.000 0.115 H15 C12 #17 H13 5 1 5 0 108.082 -0.754 0.002 0.000 0.115 H14 C12 #17 H15 5 1 5 0 108.079 -0.757 0.002 0.000 0.115 H15 C12 #17 H14 5 1 5 0 108.079 -0.757 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.9607 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N2 C8 H1 #18 64 10 3 28 1.634 -0.001 -0.020 C1 N2 H1 C8 #13 64 10 28 3 -1.422 -0.001 -0.020 C8 N2 H1 C1 #6 3 10 28 64 1.371 -0.001 -0.020 C8 N3 C9 H2 #19 3 10 1 28 -22.619 -0.224 -0.020 C8 N3 H2 C9 #14 3 10 28 1 21.041 -0.194 -0.020 C9 N3 H2 C8 #13 1 10 28 3 -21.842 -0.209 -0.020 N1 C1 N2 C2 #7 65 64 10 64 0.803 0.001 0.040 N1 C1 C2 N2 #4 65 64 64 10 -0.750 0.000 0.040 N2 C1 C2 N1 #3 10 64 64 65 0.797 0.001 0.040 C1 C2 C3 C7 #12 64 64 63 37 0.100 0.000 -0.011 C1 C2 C7 C3 #8 64 64 37 63 -0.128 0.000 -0.011 C3 C2 C7 C1 #6 63 64 37 64 0.106 0.000 -0.011 S1 C3 C2 C4 #9 44 63 64 37 0.000 0.000 0.050 S1 C3 C4 C2 #7 44 63 37 64 0.000 0.000 0.050 C2 C3 C4 S1 #1 64 63 37 44 0.000 0.000 0.050 C3 C4 C5 H3 #20 63 37 37 5 0.000 0.000 0.008 C3 C4 H3 C5 #10 63 37 5 37 0.000 0.000 0.008 C5 C4 H3 C3 #8 37 37 5 63 0.000 0.000 0.008 C4 C5 C6 H4 #21 37 37 37 5 0.000 0.000 0.015 C4 C5 H4 C6 #11 37 37 5 37 0.000 0.000 0.015 C6 C5 H4 C4 #9 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H5 #22 37 37 37 5 0.000 0.000 0.015 C5 C6 H5 C7 #12 37 37 5 37 0.000 0.000 0.015 C7 C6 H5 C5 #10 37 37 5 37 0.000 0.000 0.015 C2 C7 C6 H6 #23 64 37 37 5 0.093 0.000 0.012 C2 C7 H6 C6 #11 64 37 5 37 -0.093 0.000 0.012 C6 C7 H6 C2 #7 37 37 5 64 0.092 0.000 0.012 O1 C8 N2 N3 #5 7 3 10 10 -1.107 0.003 0.113 O1 C8 N3 N2 #4 7 3 10 10 1.157 0.003 0.113 N2 C8 N3 O1 #2 10 3 10 7 -1.091 0.003 0.113 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6196 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #3 C1 #6 N2 44 65 64 10 0 179.706 0.000 0.000 7.000 0.000 S1 N1 #3 C1 #6 C2 44 65 64 64 0 0.596 0.001 0.000 7.000 0.000 S1 C3 #8 C2 #7 C1 44 63 64 64 0 0.075 0.000 0.000 7.000 0.000 S1 C3 #8 C2 #7 C7 44 63 64 37 0 179.962 0.000 0.000 7.000 0.000 S1 C3 #8 C4 #9 C5 44 63 37 37 0 179.996 0.000 0.000 7.000 0.000 S1 C3 #8 C4 #9 H3 44 63 37 5 0 -0.017 0.000 0.000 7.000 0.000 O1 C8 #13 N2 #4 C1 7 3 10 64 0 -175.965 0.030 0.000 6.000 0.000 O1 C8 #13 N2 #4 H1 7 3 10 28 0 2.259 0.990 1.435 4.975 -0.454 O1 C8 #13 N3 #5 C9 7 3 10 1 0 9.450 -0.285 -0.319 6.294 -0.147 O1 C8 #13 N3 #5 H2 7 3 10 28 0 164.429 0.313 1.435 4.975 -0.454 N1 S1 #1 C3 #8 C2 65 44 63 64 0 0.218 0.000 0.000 7.000 0.000 N1 S1 #1 C3 #8 C4 65 44 63 37 0 -179.782 0.000 0.000 7.000 0.000 N1 C1 #6 N2 #4 C8 65 64 10 3 0 2.088 0.008 0.000 6.000 0.000 N1 C1 #6 N2 #4 H1 65 64 10 28 0 -176.071 0.028 0.000 6.000 0.000 N1 C1 #6 C2 #7 C3 65 64 64 63 0 -0.441 0.000 0.000 7.000 0.000 N1 C1 #6 C2 #7 C7 65 64 64 37 0 179.694 0.000 0.000 7.000 0.000 N2 C1 #6 C2 #7 C3 10 64 64 63 0 -179.558 0.000 0.000 7.000 0.000 N2 C1 #6 C2 #7 C7 10 64 64 37 0 0.578 0.001 0.000 7.000 0.000 N2 C8 #13 N3 #5 C9 10 3 10 1 0 -171.855 0.120 0.000 6.000 0.000 N2 C8 #13 N3 #5 H2 10 3 10 28 0 -16.876 1.350 0.000 3.495 1.291 N3 C8 #13 N2 #4 C1 10 3 10 64 0 5.284 0.051 0.000 6.000 0.000 N3 C8 #13 N2 #4 H1 10 3 10 28 0 -176.493 0.024 0.000 3.495 1.291 N3 C9 #14 C10 #15 C11 10 1 1 1 0 -179.796 0.000 0.000 0.000 0.300 N3 C9 #14 C10 #15 H9 10 1 1 5 0 -58.124 0.001 0.000 0.000 0.427 N3 C9 #14 C10 #15 H10 10 1 1 5 0 58.510 0.001 0.000 0.000 0.427 C1 N1 #3 S1 #1 C3 64 65 44 63 0 -0.468 0.000 0.000 7.000 0.000 C1 C2 #7 C3 #8 C4 64 64 63 37 0 -179.925 0.000 0.000 7.000 0.000 C1 C2 #7 C7 #12 C6 64 64 37 37 0 179.912 0.000 0.000 7.000 0.000 C1 C2 #7 C7 #12 H6 64 64 37 5 0 0.021 0.000 0.000 7.000 0.000 C2 C1 #6 N2 #4 C8 64 64 10 3 0 -178.858 0.002 0.000 6.000 0.000 C2 C1 #6 N2 #4 H1 64 64 10 28 0 2.983 0.016 0.000 6.000 0.000 C2 C3 #8 C4 #9 C5 64 63 37 37 0 -0.003 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 H3 64 63 37 5 0 179.984 0.000 0.000 7.000 0.000 C2 C7 #12 C6 #11 C5 64 37 37 37 0 -0.033 0.000 0.000 7.000 0.000 C2 C7 #12 C6 #11 H5 64 37 37 5 0 -179.977 0.000 0.000 7.000 0.000 C3 C2 #7 C7 #12 C6 63 64 37 37 0 0.056 0.000 0.000 7.000 0.000 C3 C2 #7 C7 #12 H6 63 64 37 5 0 -179.836 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 C6 63 37 37 37 0 0.028 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 H4 63 37 37 5 0 179.982 0.000 0.000 7.000 0.000 C4 C3 #8 C2 #7 C7 37 63 64 37 0 -0.038 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 C7 37 37 37 37 0 -0.010 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H5 37 37 37 5 0 179.934 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 H6 37 37 37 5 0 179.860 0.000 0.000 7.000 0.000 C6 C5 #10 C4 #9 H3 37 37 37 5 0 -179.959 0.000 0.000 7.000 0.000 C7 C6 #11 C5 #10 H4 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000 C8 N3 #5 C9 #14 C10 3 10 1 1 0 -165.147 0.165 -1.027 0.694 0.948 C8 N3 #5 C9 #14 H7 3 10 1 5 0 73.520 -0.091 -2.099 1.363 0.021 C8 N3 #5 C9 #14 H8 3 10 1 5 0 -42.894 -1.183 -2.099 1.363 0.021 C9 C10 #15 C11 #16 C12 1 1 1 1 0 179.971 0.000 0.103 0.681 0.332 C9 C10 #15 C11 #16 H11 1 1 1 5 0 -58.895 0.023 0.639 -0.630 0.264 C9 C10 #15 C11 #16 H12 1 1 1 5 0 58.831 0.024 0.639 -0.630 0.264 C10 C9 #14 N3 #5 H2 1 1 10 28 0 40.847 0.398 0.552 -0.380 0.326 C10 C11 #16 C12 #17 H13 1 1 1 5 0 -60.265 0.003 0.639 -0.630 0.264 C10 C11 #16 C12 #17 H14 1 1 1 5 0 60.257 0.003 0.639 -0.630 0.264 C10 C11 #16 C12 #17 H15 1 1 1 5 0 179.992 0.000 0.639 -0.630 0.264 C11 C10 #15 C9 #14 H7 1 1 1 5 0 -60.457 0.000 0.639 -0.630 0.264 C11 C10 #15 C9 #14 H8 1 1 1 5 0 58.988 0.022 0.639 -0.630 0.264 C12 C11 #16 C10 #15 H9 1 1 1 5 0 58.380 0.031 0.639 -0.630 0.264 C12 C11 #16 C10 #15 H10 1 1 1 5 0 -58.497 0.029 0.639 -0.630 0.264 H2 N3 #5 C9 #14 H7 28 10 1 5 0 -80.486 -0.287 -0.616 0.000 0.274 H2 N3 #5 C9 #14 H8 28 10 1 5 0 163.100 0.037 -0.616 0.000 0.274 H3 C4 #9 C5 #10 H4 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 H4 C5 #10 C6 #11 H5 5 37 37 5 0 -0.020 0.000 0.000 7.000 0.000 H5 C6 #11 C7 #12 H6 5 37 37 5 0 -0.083 0.000 0.000 7.000 0.000 H7 C9 #14 C10 #15 H9 5 1 1 5 0 61.215 -0.854 0.284 -1.386 0.314 H7 C9 #14 C10 #15 H10 5 1 1 5 0 177.849 -0.001 0.284 -1.386 0.314 H8 C9 #14 C10 #15 H9 5 1 1 5 0 -179.340 0.000 0.284 -1.386 0.314 H8 C9 #14 C10 #15 H10 5 1 1 5 0 -62.706 -0.886 0.284 -1.386 0.314 H9 C10 #15 C11 #16 H11 5 1 1 5 0 179.514 0.000 0.284 -1.386 0.314 H9 C10 #15 C11 #16 H12 5 1 1 5 0 -62.760 -0.887 0.284 -1.386 0.314 H10 C10 #15 C11 #16 H11 5 1 1 5 0 62.637 -0.884 0.284 -1.386 0.314 H10 C10 #15 C11 #16 H12 5 1 1 5 0 -179.637 0.000 0.284 -1.386 0.314 H11 C11 #16 C12 #17 H13 5 1 1 5 0 178.182 -0.001 0.284 -1.386 0.314 H11 C11 #16 C12 #17 H14 5 1 1 5 0 -61.296 -0.856 0.284 -1.386 0.314 H11 C11 #16 C12 #17 H15 5 1 1 5 0 58.440 -0.789 0.284 -1.386 0.314 H12 C11 #16 C12 #17 H13 5 1 1 5 0 61.285 -0.855 0.284 -1.386 0.314 H12 C11 #16 C12 #17 H14 5 1 1 5 0 -178.192 -0.001 0.284 -1.386 0.314 H12 C11 #16 C12 #17 H15 5 1 1 5 0 -58.457 -0.790 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -4.9801 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -81.974 23.143 51.003 -27.860 -100.134 -4.984 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O1 #2 4.188 -0.049 0.015 -0.064 22.755 3.717 0.070 N2 #4 S1 #1 3.788 -0.058 0.423 -0.481 -5.782 4.162 0.130 N3 #5 S1 #1 4.336 -0.122 0.077 -0.199 -9.989 4.162 0.130 N3 #5 N1 #3 2.716 2.628 4.098 -1.469 44.666 3.890 0.072 C1 #6 O1 #2 3.560 -0.026 0.200 -0.227 -13.835 3.916 0.061 C1 #6 N3 #5 2.877 2.073 3.320 -1.248 -21.857 4.055 0.068 C2 #7 N3 #5 4.325 -0.059 0.029 -0.089 0.000 4.055 0.068 C3 #8 N2 #4 3.648 -0.017 0.254 -0.271 -1.328 4.055 0.068 C4 #9 N1 #3 3.901 -0.064 0.111 -0.175 4.817 4.055 0.068 C4 #9 C1 #6 3.679 0.024 0.342 -0.318 -3.525 4.193 0.068 C5 #10 S1 #1 4.059 -0.116 0.265 -0.381 -1.643 4.286 0.134 C5 #10 C1 #6 4.256 -0.067 0.056 -0.123 -4.069 4.193 0.068 C5 #10 C2 #7 2.822 3.605 5.348 -1.743 0.000 4.193 0.068 C6 #11 S1 #1 4.471 -0.125 0.078 -0.203 -1.991 4.286 0.134 C6 #11 N2 #4 4.532 -0.049 0.016 -0.065 5.359 4.055 0.068 C6 #11 C1 #6 3.854 -0.040 0.195 -0.235 -3.366 4.193 0.068 C6 #11 C3 #8 2.773 4.277 6.225 -1.948 -0.529 4.193 0.068 C7 #12 S1 #1 3.877 -0.047 0.467 -0.514 -1.719 4.286 0.134 C7 #12 N1 #3 3.739 -0.043 0.188 -0.230 5.023 4.055 0.068 C7 #12 N2 #4 3.146 0.658 1.362 -0.704 5.762 4.055 0.068 C7 #12 C4 #9 2.811 3.737 5.520 -1.783 1.958 4.193 0.068 C8 #13 S1 #1 4.586 -0.104 0.041 -0.145 8.931 4.198 0.129 C8 #13 N1 #3 2.971 1.003 1.867 -0.864 -28.981 3.938 0.070 C8 #13 C2 #7 3.787 -0.044 0.179 -0.223 0.000 4.095 0.067 C8 #13 C7 #12 4.503 -0.052 0.019 -0.072 -7.548 4.095 0.067 C9 #14 O1 #2 2.812 1.026 1.879 -0.853 -14.884 3.747 0.067 C9 #14 N1 #3 4.019 -0.068 0.050 -0.117 -12.479 3.914 0.070 C9 #14 N2 #4 3.670 -0.055 0.157 -0.213 -9.904 3.914 0.070 C9 #14 C1 #6 4.310 -0.060 0.032 -0.092 8.041 4.075 0.067 C10 #15 O1 #2 4.262 -0.045 0.012 -0.057 0.000 3.747 0.067 C10 #15 N1 #3 4.427 -0.048 0.014 -0.062 0.000 3.914 0.070 C10 #15 C8 #13 3.728 -0.056 0.146 -0.201 0.000 3.961 0.068 C11 #16 N3 #5 3.801 -0.068 0.101 -0.169 0.000 3.914 0.070 C12 #17 C9 #14 3.874 -0.067 0.084 -0.151 0.000 3.938 0.068 H1 #18 O1 #2 2.360 -0.018 0.029 -0.048 -21.795 2.443 0.019 H1 #18 C2 #7 2.642 0.301 0.625 -0.323 0.000 3.403 0.031 H1 #18 C7 #12 2.813 0.099 0.315 -0.216 -6.437 3.403 0.031 H2 #19 N1 #3 1.902 0.373 0.636 -0.263 -32.075 2.602 0.017 H2 #19 N2 #4 2.449 -0.014 0.037 -0.051 -18.183 2.602 0.017 H2 #19 C1 #6 2.468 0.741 1.241 -0.500 17.165 3.403 0.031 H2 #19 C10 #15 2.658 0.152 0.408 -0.257 0.000 3.276 0.033 H3 #20 S1 #1 3.075 0.379 0.815 -0.436 2.160 3.929 0.044 H3 #20 C2 #7 3.439 -0.010 0.084 -0.093 0.000 3.793 0.025 H3 #20 C6 #11 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #20 C7 #12 3.898 -0.024 0.017 -0.041 -1.893 3.793 0.025 H4 #21 C2 #7 3.910 -0.024 0.017 -0.040 0.000 3.793 0.025 H4 #21 C3 #8 3.396 -0.004 0.097 -0.101 0.434 3.793 0.025 H4 #21 C7 #12 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H4 #21 H3 #20 2.487 0.051 0.187 -0.137 2.209 2.970 0.022 H5 #22 C2 #7 3.429 -0.008 0.086 -0.095 0.000 3.793 0.025 H5 #22 C3 #8 3.861 -0.024 0.020 -0.044 0.509 3.793 0.025 H5 #22 C4 #9 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #22 H4 #21 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H6 #23 N2 #4 2.969 0.078 0.273 -0.194 -8.133 3.563 0.030 H6 #23 C1 #6 2.957 0.222 0.469 -0.247 4.371 3.793 0.025 H6 #23 C3 #8 3.404 -0.005 0.095 -0.099 0.433 3.793 0.025 H6 #23 C4 #9 3.898 -0.024 0.017 -0.041 -1.893 3.793 0.025 H6 #23 C5 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #23 H1 #18 2.314 0.063 0.206 -0.143 7.795 2.792 0.021 H6 #23 H5 #22 2.466 0.062 0.206 -0.145 2.227 2.970 0.022 H7 #24 O1 #2 3.032 -0.024 0.097 -0.121 0.000 3.280 0.036 H7 #24 C8 #13 2.819 0.266 0.550 -0.284 0.000 3.633 0.027 H7 #24 C11 #16 2.781 0.288 0.587 -0.298 0.000 3.599 0.028 H7 #24 H2 #19 2.587 -0.014 0.055 -0.070 0.000 2.792 0.021 H8 #25 O1 #2 2.572 0.299 0.650 -0.350 0.000 3.280 0.036 H8 #25 C8 #13 2.646 0.619 1.046 -0.427 0.000 3.633 0.027 H8 #25 C11 #16 2.769 0.308 0.615 -0.307 0.000 3.599 0.028 H9 #26 N3 #5 2.692 0.419 0.785 -0.365 0.000 3.563 0.030 H9 #26 C12 #17 2.751 0.338 0.659 -0.320 0.000 3.599 0.028 H9 #26 H2 #19 2.488 -0.001 0.089 -0.090 0.000 2.792 0.021 H9 #26 H7 #24 2.511 0.039 0.168 -0.129 0.000 2.970 0.022 H9 #26 H8 #25 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #27 N3 #5 2.694 0.416 0.780 -0.364 0.000 3.563 0.030 H10 #27 C8 #13 3.911 -0.023 0.011 -0.034 0.000 3.633 0.027 H10 #27 C12 #17 2.752 0.335 0.654 -0.319 0.000 3.599 0.028 H10 #27 H2 #19 2.874 -0.020 0.015 -0.035 0.000 2.792 0.021 H10 #27 H7 #24 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #27 H8 #25 2.518 0.036 0.162 -0.126 0.000 2.970 0.022 H11 #28 C9 #14 2.756 0.329 0.645 -0.316 0.000 3.599 0.028 H11 #28 H7 #24 3.118 -0.020 0.011 -0.031 0.000 2.970 0.022 H11 #28 H8 #25 2.551 0.024 0.140 -0.116 0.000 2.970 0.022 H11 #28 H9 #26 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #28 H10 #27 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H12 #29 C9 #14 2.756 0.330 0.647 -0.317 0.000 3.599 0.028 H12 #29 H7 #24 2.564 0.019 0.132 -0.112 0.000 2.970 0.022 H12 #29 H8 #25 3.099 -0.020 0.012 -0.033 0.000 2.970 0.022 H12 #29 H9 #26 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H12 #29 H10 #27 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #30 C10 #15 2.781 0.288 0.587 -0.298 0.000 3.599 0.028 H13 #30 H9 #26 2.560 0.021 0.134 -0.113 0.000 2.970 0.022 H13 #30 H10 #27 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022 H13 #30 H11 #28 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #30 H12 #29 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H14 #31 C10 #15 2.781 0.289 0.587 -0.298 0.000 3.599 0.028 H14 #31 H9 #26 3.111 -0.020 0.012 -0.032 0.000 2.970 0.022 H14 #31 H10 #27 2.562 0.020 0.133 -0.113 0.000 2.970 0.022 H14 #31 H11 #28 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H14 #31 H12 #29 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H15 #32 C10 #15 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H15 #32 H11 #28 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H15 #32 H12 #29 2.473 0.058 0.199 -0.142 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-ACETYL-3-(P-TOLYL)SYDNONE 981051413 New Structure Name/Conformational Index: FIXPIL RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 14 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C5B C8 #8 C5A C9 #9 C=OR C10 #10 CR C11 #11 CR N1 #12 N5B+ N2 #13 N5A O1 #14 OFUR O2 #15 OM2 O3 #16 O=CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 64 C8 #8 63 C9 #9 3 C10 #10 1 C11 #11 1 N1 #12 81 N2 #13 65 O1 #14 59 O2 #15 35 O3 #16 7 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N1 #12 1.000 N2 #13 0.000 O1 #14 0.000 O2 #15 -1.000 O3 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.387 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.143 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.247 C8 #8 -0.084 C9 #9 0.595 C10 #10 0.143 C11 #11 0.061 N1 #12 0.241 N2 #13 -0.082 O1 #14 -0.019 O2 #15 -0.776 O3 #16 -0.570 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 19.19790 Bond Stretching 2.54479 Angle Bending 14.30732 Out-of-Plane Bending 0.14200 Stretch-Bend -0.14058 Bond Torsion Rotatable Bonds 7.75561 Ring Bonds 1.00488 Total Torsion 8.76049 Nonbonded vdW Repulsion 55.20814 vdW Attraction -28.33729 Net vdW 26.87085 Electrostatic -33.28696 RMS gradient = 3.48E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.395 1.374 0.021 0.166 5.573 C1 #1 C6 #6 37 37 0 1.400 1.374 0.026 0.256 5.573 C1 #1 N1 #12 37 81 1 1.452 1.440 0.012 0.045 4.531 C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.215 5.573 C2 #2 H1 #17 37 5 0 1.085 1.084 0.001 0.001 5.306 C3 #3 C4 #4 37 37 0 1.401 1.374 0.027 0.284 5.573 C3 #3 H2 #18 37 5 0 1.089 1.084 0.005 0.011 5.306 C4 #4 C5 #5 37 37 0 1.401 1.374 0.027 0.268 5.573 C4 #4 C10 #10 37 1 0 1.502 1.486 0.016 0.089 4.957 C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.196 5.573 C5 #5 H3 #19 37 5 0 1.089 1.084 0.005 0.010 5.306 C6 #6 H4 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #7 C8 #8 64 63 0 1.395 1.377 0.018 0.159 7.118 C7 #7 C9 #9 64 3 1 1.447 1.431 0.016 0.093 5.288 C7 #7 N1 #12 64 81 0 1.374 1.381 -0.007 0.022 5.824 C8 #8 O1 #14 63 59 0 1.396 1.360 0.036 0.496 5.787 C8 #8 O2 #15 63 35 0 1.212 1.207 0.005 0.019 12.760 C9 #9 C11 #11 3 1 0 1.509 1.492 0.017 0.082 4.190 C9 #9 O3 #16 3 7 0 1.233 1.222 0.011 0.120 12.950 C10 #10 H5 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #10 H6 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #10 H7 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #11 H8 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #11 H9 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #11 H10 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 N1 #12 N2 #13 81 65 0 1.311 1.313 -0.002 0.001 5.223 N2 #13 O1 #14 65 59 0 1.392 1.388 0.004 0.005 4.756 TOTAL BOND STRAIN ENERGY = 2.5448 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.485 119.977 0.508 0.004 0.669 C2 C1 #1 N1 37 37 81 1 120.362 111.759 8.603 1.684 1.104 C6 C1 #1 N1 37 37 81 1 119.013 111.759 7.254 1.209 1.104 C1 C2 #2 C3 37 37 37 0 119.498 119.977 -0.479 0.003 0.669 C1 C2 #2 H1 37 37 5 0 121.995 120.571 1.424 0.025 0.563 C3 C2 #2 H1 37 37 5 0 118.490 120.571 -2.081 0.054 0.563 C2 C3 #3 C4 37 37 37 0 120.584 119.977 0.607 0.005 0.669 C2 C3 #3 H2 37 37 5 0 119.270 120.571 -1.301 0.021 0.563 C4 C3 #3 H2 37 37 5 0 120.146 120.571 -0.425 0.002 0.563 C3 C4 #4 C5 37 37 37 0 119.351 119.977 -0.626 0.006 0.669 C3 C4 #4 C10 37 37 1 0 120.267 120.419 -0.152 0.000 0.803 C5 C4 #4 C10 37 37 1 0 120.320 120.419 -0.099 0.000 0.803 C4 C5 #5 C6 37 37 37 0 120.359 119.977 0.382 0.002 0.669 C4 C5 #5 H3 37 37 5 0 120.212 120.571 -0.359 0.002 0.563 C6 C5 #5 H3 37 37 5 0 119.429 120.571 -1.142 0.016 0.563 C1 C6 #6 C5 37 37 37 0 119.673 119.977 -0.304 0.001 0.669 C1 C6 #6 H4 37 37 5 0 121.374 120.571 0.803 0.008 0.563 C5 C6 #6 H4 37 37 5 0 118.946 120.571 -1.625 0.033 0.563 C8 C7 #7 C9 63 64 3 1 128.775 124.890 3.885 0.267 0.828 C8 C7 #7 N1 63 64 81 0 105.421 110.895 -5.474 0.794 1.164 C9 C7 #7 N1 3 64 81 1 125.661 118.754 6.907 0.991 0.995 C7 C8 #8 O1 64 63 59 0 105.309 110.108 -4.799 0.540 1.035 C7 C8 #8 O2 64 63 35 0 136.621 145.098 -8.477 1.348 0.808 O1 C8 #8 O2 59 63 35 0 118.056 124.475 -6.419 1.275 1.351 C7 C9 #9 C11 64 3 1 1 119.829 118.253 1.576 0.048 0.887 C7 C9 #9 O3 64 3 7 1 120.810 124.133 -3.323 0.265 1.071 C11 C9 #9 O3 1 3 7 0 119.352 124.410 -5.058 0.545 0.938 C4 C10 #10 H5 37 1 5 0 110.870 109.491 1.379 0.026 0.627 C4 C10 #10 H6 37 1 5 0 109.959 109.491 0.468 0.003 0.627 C4 C10 #10 H7 37 1 5 0 110.874 109.491 1.383 0.026 0.627 H5 C10 #10 H6 5 1 5 0 108.910 108.836 0.074 0.000 0.516 H5 C10 #10 H7 5 1 5 0 107.251 108.836 -1.585 0.029 0.516 H6 C10 #10 H7 5 1 5 0 108.902 108.836 0.066 0.000 0.516 C9 C11 #11 H8 3 1 5 0 110.444 108.385 2.059 0.060 0.650 C9 C11 #11 H9 3 1 5 0 110.207 108.385 1.822 0.047 0.650 C9 C11 #11 H10 3 1 5 0 109.238 108.385 0.853 0.010 0.650 H8 C11 #11 H9 5 1 5 0 110.880 108.836 2.044 0.047 0.516 H8 C11 #11 H10 5 1 5 0 107.716 108.836 -1.120 0.014 0.516 H9 C11 #11 H10 5 1 5 0 108.282 108.836 -0.554 0.003 0.516 C1 N1 #12 C7 37 81 64 1 131.642 119.722 11.920 2.807 0.983 C1 N1 #12 N2 37 81 65 1 113.620 110.477 3.143 0.271 1.281 C7 N1 #12 N2 64 81 65 0 114.488 122.099 -7.611 1.438 1.075 N1 N2 #13 O1 81 65 59 0 103.922 104.872 -0.950 0.035 1.774 C8 O1 #14 N2 63 59 65 0 110.775 107.755 3.020 0.343 1.750 TOTAL ANGLE STRAIN ENERGY = 14.3073 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.485 0.508 0.021 -0.011 -0.411 C6 C1 #1 C2 37 37 37 0 120.485 0.508 0.026 -0.014 -0.411 C2 C1 #1 N1 37 37 81 2 120.362 8.603 0.021 0.135 0.300 N1 C1 #1 C2 81 37 37 2 120.362 8.603 0.012 0.077 0.300 C6 C1 #1 N1 37 37 81 2 119.013 7.254 0.026 0.142 0.300 N1 C1 #1 C6 81 37 37 2 119.013 7.254 0.012 0.065 0.300 C1 C2 #2 C3 37 37 37 0 119.498 -0.479 0.021 0.010 -0.411 C3 C2 #2 C1 37 37 37 0 119.498 -0.479 0.024 0.012 -0.411 C1 C2 #2 H1 37 37 5 0 121.995 1.424 0.021 0.019 0.250 H1 C2 #2 C1 5 37 37 0 121.995 1.424 0.001 0.001 0.279 C3 C2 #2 H1 37 37 5 0 118.490 -2.081 0.024 -0.031 0.250 H1 C2 #2 C3 5 37 37 0 118.490 -2.081 0.001 -0.002 0.279 C2 C3 #3 C4 37 37 37 0 120.584 0.607 0.024 -0.015 -0.411 C4 C3 #3 C2 37 37 37 0 120.584 0.607 0.027 -0.017 -0.411 C2 C3 #3 H2 37 37 5 0 119.270 -1.301 0.024 -0.019 0.250 H2 C3 #3 C2 5 37 37 0 119.270 -1.301 0.005 -0.005 0.279 C4 C3 #3 H2 37 37 5 0 120.146 -0.425 0.027 -0.007 0.250 H2 C3 #3 C4 5 37 37 0 120.146 -0.425 0.005 -0.002 0.279 C3 C4 #4 C5 37 37 37 0 119.351 -0.626 0.027 0.018 -0.411 C5 C4 #4 C3 37 37 37 0 119.351 -0.626 0.027 0.017 -0.411 C3 C4 #4 C10 37 37 1 0 120.267 -0.152 0.027 -0.003 0.311 C10 C4 #4 C3 1 37 37 0 120.267 -0.152 0.016 -0.003 0.485 C5 C4 #4 C10 37 37 1 0 120.320 -0.099 0.027 -0.002 0.311 C10 C4 #4 C5 1 37 37 0 120.320 -0.099 0.016 -0.002 0.485 C4 C5 #5 C6 37 37 37 0 120.359 0.382 0.027 -0.010 -0.411 C6 C5 #5 C4 37 37 37 0 120.359 0.382 0.023 -0.009 -0.411 C4 C5 #5 H3 37 37 5 0 120.212 -0.359 0.027 -0.006 0.250 H3 C5 #5 C4 5 37 37 0 120.212 -0.359 0.005 -0.001 0.279 C6 C5 #5 H3 37 37 5 0 119.429 -1.142 0.023 -0.016 0.250 H3 C5 #5 C6 5 37 37 0 119.429 -1.142 0.005 -0.004 0.279 C1 C6 #6 C5 37 37 37 0 119.673 -0.304 0.026 0.008 -0.411 C5 C6 #6 C1 37 37 37 0 119.673 -0.304 0.023 0.007 -0.411 C1 C6 #6 H4 37 37 5 0 121.374 0.803 0.026 0.013 0.250 H4 C6 #6 C1 5 37 37 0 121.374 0.803 0.003 0.002 0.279 C5 C6 #6 H4 37 37 5 0 118.946 -1.625 0.023 -0.023 0.250 H4 C6 #6 C5 5 37 37 0 118.946 -1.625 0.003 -0.003 0.279 C8 C7 #7 C9 63 64 3 1 128.775 3.885 0.018 0.052 0.300 C9 C7 #7 C8 3 64 63 1 128.775 3.885 0.016 0.046 0.300 C8 C7 #7 N1 63 64 81 0 105.421 -5.474 0.018 -0.074 0.300 N1 C7 #7 C8 81 64 63 0 105.421 -5.474 -0.007 0.029 0.300 C9 C7 #7 N1 3 64 81 1 125.661 6.907 0.016 0.083 0.300 N1 C7 #7 C9 81 64 3 1 125.661 6.907 -0.007 -0.037 0.300 C7 C8 #8 O1 64 63 59 0 105.309 -4.799 0.018 -0.072 0.332 O1 C8 #8 C7 59 63 64 0 105.309 -4.799 0.036 -0.367 0.852 C7 C8 #8 O2 64 63 35 0 136.621 -8.477 0.018 -0.114 0.300 O2 C8 #8 C7 35 63 64 0 136.621 -8.477 0.005 -0.029 0.300 O1 C8 #8 O2 59 63 35 0 118.056 -6.419 0.036 -0.173 0.300 O2 C8 #8 O1 35 63 59 0 118.056 -6.419 0.005 -0.022 0.300 C7 C9 #9 C11 64 3 1 2 119.829 1.576 0.016 0.019 0.300 C11 C9 #9 C7 1 3 64 2 119.829 1.576 0.017 0.020 0.300 C7 C9 #9 O3 64 3 7 2 120.810 -3.323 0.016 -0.040 0.300 O3 C9 #9 C7 7 3 64 2 120.810 -3.323 0.011 -0.029 0.300 C11 C9 #9 O3 1 3 7 0 119.352 -5.058 0.017 -0.033 0.154 O3 C9 #9 C11 7 3 1 0 119.352 -5.058 0.011 -0.125 0.856 C4 C10 #10 H5 37 1 5 0 110.870 1.379 0.016 0.016 0.287 H5 C10 #10 C4 5 1 37 0 110.870 1.379 0.002 0.001 0.074 C4 C10 #10 H6 37 1 5 0 109.959 0.468 0.016 0.005 0.287 H6 C10 #10 C4 5 1 37 0 109.959 0.468 0.001 0.000 0.074 C4 C10 #10 H7 37 1 5 0 110.874 1.383 0.016 0.016 0.287 H7 C10 #10 C4 5 1 37 0 110.874 1.383 0.002 0.001 0.074 H5 C10 #10 H6 5 1 5 0 108.910 0.074 0.002 0.000 0.115 H6 C10 #10 H5 5 1 5 0 108.910 0.074 0.001 0.000 0.115 H5 C10 #10 H7 5 1 5 0 107.251 -1.585 0.002 -0.001 0.115 H7 C10 #10 H5 5 1 5 0 107.251 -1.585 0.002 -0.001 0.115 H6 C10 #10 H7 5 1 5 0 108.902 0.066 0.001 0.000 0.115 H7 C10 #10 H6 5 1 5 0 108.902 0.066 0.002 0.000 0.115 C9 C11 #11 H8 3 1 5 0 110.444 2.059 0.017 0.014 0.157 H8 C11 #11 C9 5 1 3 0 110.444 2.059 0.000 0.000 0.115 C9 C11 #11 H9 3 1 5 0 110.207 1.822 0.017 0.012 0.157 H9 C11 #11 C9 5 1 3 0 110.207 1.822 0.000 0.000 0.115 C9 C11 #11 H10 3 1 5 0 109.238 0.853 0.017 0.006 0.157 H10 C11 #11 C9 5 1 3 0 109.238 0.853 0.002 0.000 0.115 H8 C11 #11 H9 5 1 5 0 110.880 2.044 0.000 0.000 0.115 H9 C11 #11 H8 5 1 5 0 110.880 2.044 0.000 0.000 0.115 H8 C11 #11 H10 5 1 5 0 107.716 -1.120 0.000 0.000 0.115 H10 C11 #11 H8 5 1 5 0 107.716 -1.120 0.002 -0.001 0.115 H9 C11 #11 H10 5 1 5 0 108.282 -0.554 0.000 0.000 0.115 H10 C11 #11 H9 5 1 5 0 108.282 -0.554 0.002 0.000 0.115 C1 N1 #12 C7 37 81 64 1 131.642 11.920 0.012 0.107 0.300 C7 N1 #12 C1 64 81 37 1 131.642 11.920 -0.007 -0.064 0.300 C1 N1 #12 N2 37 81 65 1 113.620 3.143 0.012 0.028 0.300 N2 N1 #12 C1 65 81 37 1 113.620 3.143 -0.002 -0.005 0.300 C7 N1 #12 N2 64 81 65 0 114.488 -7.611 -0.007 0.041 0.300 N2 N1 #12 C7 65 81 64 0 114.488 -7.611 -0.002 0.011 0.300 N1 N2 #13 O1 81 65 59 0 103.922 -0.950 -0.002 0.001 0.300 O1 N2 #13 N1 59 65 81 0 103.922 -0.950 0.004 -0.003 0.300 C8 O1 #14 N2 63 59 65 0 110.775 3.020 0.036 0.196 0.723 N2 O1 #14 C8 65 59 63 0 110.775 3.020 0.004 0.026 0.874 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1406 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N1 #12 37 37 37 81 -3.739 0.011 0.035 C2 C1 N1 C6 #6 37 37 81 37 3.734 0.011 0.035 C6 C1 N1 C2 #2 37 37 81 37 -3.684 0.010 0.035 C1 C2 C3 H1 #17 37 37 37 5 1.277 0.001 0.015 C1 C2 H1 C3 #3 37 37 5 37 -1.311 0.001 0.015 C3 C2 H1 C1 #1 37 37 5 37 1.265 0.001 0.015 C2 C3 C4 H2 #18 37 37 37 5 0.133 0.000 0.015 C2 C3 H2 C4 #4 37 37 5 37 -0.131 0.000 0.015 C4 C3 H2 C2 #2 37 37 5 37 0.133 0.000 0.015 C3 C4 C5 C10 #10 37 37 37 1 2.473 0.005 0.040 C3 C4 C10 C5 #5 37 37 1 37 -2.496 0.005 0.040 C5 C4 C10 C3 #3 37 37 1 37 2.497 0.005 0.040 C4 C5 C6 H3 #19 37 37 37 5 -0.114 0.000 0.015 C4 C5 H3 C6 #6 37 37 5 37 0.114 0.000 0.015 C6 C5 H3 C4 #4 37 37 5 37 -0.113 0.000 0.015 C1 C6 C5 H4 #20 37 37 37 5 0.879 0.000 0.015 C1 C6 H4 C5 #5 37 37 5 37 -0.895 0.000 0.015 C5 C6 H4 C1 #1 37 37 5 37 0.873 0.000 0.015 C8 C7 C9 N1 #12 63 64 3 81 4.054 0.014 0.040 C8 C7 N1 C9 #9 63 64 81 3 -3.278 0.009 0.040 C9 C7 N1 C8 #8 3 64 81 63 3.890 0.013 0.040 C7 C8 O1 O2 #15 64 63 59 35 1.031 0.001 0.050 C7 C8 O2 O1 #14 64 63 35 59 -1.448 0.002 0.050 O1 C8 O2 C7 #7 59 63 35 64 1.127 0.001 0.050 C7 C9 C11 O3 #16 64 3 1 7 0.965 0.003 0.138 C7 C9 O3 C11 #11 64 3 7 1 -0.974 0.003 0.138 C11 C9 O3 C7 #7 1 3 7 64 0.960 0.003 0.138 C1 N1 C7 N2 #13 37 81 64 65 5.657 0.018 0.025 C1 N1 N2 C7 #7 37 81 65 64 -4.612 0.012 0.025 C7 N1 N2 C1 #1 64 81 65 37 4.643 0.012 0.025 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1420 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 -0.237 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H2 37 37 37 5 0 179.916 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.256 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H3 37 37 37 5 0 -179.614 0.000 0.000 7.000 0.000 C1 N1 #12 C7 #7 C8 37 81 64 63 0 -170.638 0.159 0.000 6.000 0.000 C1 N1 #12 C7 #7 C9 37 81 64 3 0 13.397 0.322 0.000 6.000 0.000 C1 N1 #12 N2 #13 O1 37 81 65 59 0 172.201 0.110 0.000 6.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -2.062 0.009 0.000 7.000 0.000 C2 C1 #1 C6 #6 H4 37 37 37 5 0 178.968 0.002 0.000 7.000 0.000 C2 C1 #1 N1 #12 C7 37 37 81 64 1 35.790 1.642 0.000 4.800 0.000 C2 C1 #1 N1 #12 N2 37 37 81 65 1 -138.033 2.146 0.000 4.800 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -1.539 0.005 0.000 7.000 0.000 C2 C3 #3 C4 #4 C10 37 37 37 1 0 -178.676 0.004 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 2.049 0.009 0.000 7.000 0.000 C3 C2 #2 C1 #1 N1 37 37 37 81 0 177.715 0.011 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 1.526 0.005 0.000 7.000 0.000 C3 C4 #4 C5 #5 H3 37 37 37 5 0 -178.606 0.004 0.000 7.000 0.000 C3 C4 #4 C10 #10 H5 37 37 1 5 0 -32.088 0.056 0.000 -0.420 0.391 C3 C4 #4 C10 #10 H6 37 37 1 5 0 88.408 -0.240 0.000 -0.420 0.391 C3 C4 #4 C10 #10 H7 37 37 1 5 0 -151.105 0.086 0.000 -0.420 0.391 C4 C3 #3 C2 #2 H1 37 37 37 5 0 178.310 0.006 0.000 7.000 0.000 C4 C5 #5 C6 #6 H4 37 37 37 5 0 179.251 0.001 0.000 7.000 0.000 C5 C4 #4 C3 #3 H2 37 37 37 5 0 178.307 0.006 0.000 7.000 0.000 C5 C4 #4 C10 #10 H5 37 37 1 5 0 150.804 0.087 0.000 -0.420 0.391 C5 C4 #4 C10 #10 H6 37 37 1 5 0 -88.701 -0.238 0.000 -0.420 0.391 C5 C4 #4 C10 #10 H7 37 37 1 5 0 31.786 0.061 0.000 -0.420 0.391 C5 C6 #6 C1 #1 N1 37 37 37 81 0 -177.786 0.010 0.000 7.000 0.000 C6 C1 #1 C2 #2 H1 37 37 37 5 0 -176.445 0.027 0.000 7.000 0.000 C6 C1 #1 N1 #12 C7 37 37 81 64 1 -148.480 1.312 0.000 4.800 0.000 C6 C1 #1 N1 #12 N2 37 37 81 65 1 37.696 1.795 0.000 4.800 0.000 C6 C5 #5 C4 #4 C10 37 37 37 1 0 178.661 0.004 0.000 7.000 0.000 C7 C8 #8 O1 #14 N2 64 63 59 65 0 0.559 0.001 0.000 7.000 0.000 C7 C9 #9 C11 #11 H8 64 3 1 5 2 52.564 0.328 0.000 0.500 0.350 C7 C9 #9 C11 #11 H9 64 3 1 5 2 -70.291 0.468 0.000 0.500 0.350 C7 C9 #9 C11 #11 H10 64 3 1 5 2 170.862 0.032 0.000 0.500 0.350 C7 N1 #12 N2 #13 O1 64 81 65 59 0 -2.730 0.014 0.000 6.000 0.000 C8 C7 #7 C9 #9 C11 63 64 3 1 1 14.972 0.167 0.000 2.500 0.000 C8 C7 #7 C9 #9 O3 63 64 3 7 1 -163.905 0.192 0.000 2.500 0.000 C8 C7 #7 N1 #12 N2 63 64 81 65 0 3.143 0.018 0.000 6.000 0.000 C8 O1 #14 N2 #13 N1 63 59 65 81 0 1.251 0.003 0.000 7.000 0.000 C9 C7 #7 C8 #8 O1 3 64 63 59 0 173.727 0.084 0.000 7.000 0.000 C9 C7 #7 C8 #8 O2 3 64 63 35 0 -4.771 0.048 0.000 7.000 0.000 C9 C7 #7 N1 #12 N2 3 64 81 65 0 -172.821 0.094 0.000 6.000 0.000 C10 C4 #4 C3 #3 H2 1 37 37 5 0 1.170 0.003 0.000 7.000 0.000 C10 C4 #4 C5 #5 H3 1 37 37 5 0 -1.471 0.005 0.000 7.000 0.000 C11 C9 #9 C7 #7 N1 1 3 64 81 1 -170.021 0.075 0.000 2.500 0.000 N1 C1 #1 C2 #2 H1 81 37 37 5 0 -0.779 0.001 0.000 7.000 0.000 N1 C1 #1 C6 #6 H4 81 37 37 5 0 3.244 0.022 0.000 7.000 0.000 N1 C7 #7 C8 #8 O1 81 64 63 59 0 -2.067 0.009 0.000 7.000 0.000 N1 C7 #7 C8 #8 O2 81 64 63 35 0 179.435 0.001 0.000 7.000 0.000 N1 C7 #7 C9 #9 O3 81 64 3 7 1 11.103 0.093 0.000 2.500 0.000 N2 O1 #14 C8 #8 O2 65 59 63 35 0 179.391 0.001 0.000 7.000 0.000 O3 C9 #9 C11 #11 H8 7 3 1 5 0 -128.543 -0.444 0.659 -1.407 0.308 O3 C9 #9 C11 #11 H9 7 3 1 5 0 108.602 -0.758 0.659 -1.407 0.308 O3 C9 #9 C11 #11 H10 7 3 1 5 0 -10.245 0.896 0.659 -1.407 0.308 H1 C2 #2 C3 #3 H2 5 37 37 5 0 -1.538 0.005 0.000 7.000 0.000 H3 C5 #5 C6 #6 H4 5 37 37 5 0 -0.618 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.7605 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 1.339 26.871 55.208 -28.337 -33.287 7.756 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.798 3.923 5.763 -1.841 -4.857 4.193 0.068 C5 #5 C2 #2 2.799 3.899 5.732 -1.833 1.967 4.193 0.068 C6 #6 C3 #3 2.794 3.977 5.834 -1.857 1.971 4.193 0.068 C7 #7 C2 #2 3.150 1.034 1.899 -0.865 -2.884 4.193 0.068 C7 #7 C3 #3 4.527 -0.057 0.025 -0.082 -2.688 4.193 0.068 C7 #7 C6 #6 3.736 -0.003 0.284 -0.288 -2.437 4.193 0.068 C8 #8 C1 #1 3.634 0.051 0.396 -0.344 -2.198 4.193 0.068 C8 #8 C2 #2 4.370 -0.064 0.040 -0.103 0.947 4.193 0.068 C8 #8 C6 #6 4.606 -0.053 0.020 -0.073 0.899 4.193 0.068 C9 #9 C1 #1 3.194 0.599 1.269 -0.670 17.677 4.095 0.067 C9 #9 C2 #2 3.276 0.397 0.967 -0.570 -8.910 4.095 0.067 C9 #9 C3 #3 4.541 -0.050 0.017 -0.068 -6.455 4.095 0.067 C9 #9 C6 #6 4.435 -0.056 0.024 -0.079 -6.608 4.095 0.067 C10 #10 C1 #1 4.299 -0.060 0.033 -0.094 4.240 4.075 0.067 C10 #10 C2 #2 3.806 -0.051 0.157 -0.208 -1.390 4.075 0.067 C10 #10 C6 #6 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C11 #11 C1 #1 4.667 -0.043 0.011 -0.055 1.662 4.075 0.067 C11 #11 C2 #2 4.624 -0.045 0.013 -0.058 -0.650 4.075 0.067 C11 #11 C8 #8 3.095 0.877 1.668 -0.791 -0.406 4.075 0.067 N1 #12 C3 #3 3.746 -0.053 0.136 -0.189 -2.372 3.975 0.064 N1 #12 C4 #4 4.249 -0.056 0.027 -0.083 -2.672 3.975 0.064 N1 #12 C5 #5 3.739 -0.052 0.139 -0.192 -2.376 3.975 0.064 N1 #12 C11 #11 3.851 -0.068 0.061 -0.129 0.939 3.819 0.068 N2 #13 C2 #2 3.498 0.063 0.419 -0.355 0.862 4.055 0.068 N2 #13 C3 #3 4.639 -0.044 0.012 -0.056 0.870 4.055 0.068 N2 #13 C5 #5 4.120 -0.067 0.055 -0.122 0.978 4.055 0.068 N2 #13 C6 #6 2.769 3.112 4.701 -1.589 1.085 4.055 0.068 N2 #13 C9 #9 3.635 -0.044 0.191 -0.235 -3.294 3.938 0.070 O1 #14 C1 #1 3.481 0.001 0.263 -0.262 -0.521 3.916 0.061 O1 #14 C2 #2 4.496 -0.039 0.010 -0.049 0.209 3.916 0.061 O1 #14 C6 #6 4.123 -0.056 0.031 -0.087 0.228 3.916 0.061 O1 #14 C9 #9 3.637 -0.062 0.106 -0.168 -0.768 3.776 0.066 O2 #15 C1 #1 4.829 -0.048 0.014 -0.062 -20.440 4.251 0.072 O2 #15 C9 #9 3.196 0.781 1.553 -0.772 -35.422 4.159 0.070 O2 #15 C11 #11 3.160 0.854 1.654 -0.800 -4.896 4.141 0.069 O2 #15 N1 #12 3.409 0.135 0.541 -0.406 -13.464 4.049 0.066 O2 #15 N2 #13 3.416 0.213 0.693 -0.481 4.567 4.122 0.071 O3 #16 C1 #1 3.011 0.674 1.343 -0.669 -23.932 3.916 0.061 O3 #16 C2 #2 2.835 1.470 2.452 -0.982 9.840 3.916 0.061 O3 #16 C3 #3 3.863 -0.061 0.072 -0.133 7.255 3.916 0.061 O3 #16 C6 #6 4.143 -0.055 0.029 -0.084 6.772 3.916 0.061 O3 #16 C8 #8 3.638 -0.043 0.154 -0.197 3.233 3.916 0.061 O3 #16 N1 #12 2.888 0.398 1.000 -0.602 -11.645 3.592 0.073 O3 #16 N2 #13 4.162 -0.051 0.016 -0.067 3.680 3.717 0.070 O3 #16 O2 #15 4.389 -0.049 0.018 -0.067 33.092 3.994 0.062 H1 #17 C4 #4 3.402 -0.005 0.095 -0.100 -1.553 3.793 0.025 H1 #17 C5 #5 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H1 #17 C6 #6 3.421 -0.007 0.089 -0.096 -1.615 3.793 0.025 H1 #17 C7 #7 2.951 0.229 0.480 -0.250 4.100 3.793 0.025 H1 #17 C9 #9 2.815 0.271 0.558 -0.287 10.344 3.633 0.027 H1 #17 N1 #12 2.724 0.199 0.480 -0.281 3.246 3.409 0.033 H1 #17 N2 #13 3.842 -0.025 0.011 -0.036 -1.048 3.563 0.030 H1 #17 O3 #16 2.512 0.424 0.831 -0.407 -11.082 3.280 0.036 H2 #18 C1 #1 3.396 -0.004 0.097 -0.101 4.195 3.793 0.025 H2 #18 C5 #5 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H2 #18 C6 #6 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H2 #18 C10 #10 2.729 0.378 0.715 -0.337 1.929 3.599 0.028 H2 #18 H1 #17 2.448 0.072 0.224 -0.151 2.243 2.970 0.022 H3 #19 C1 #1 3.402 -0.005 0.095 -0.100 4.188 3.793 0.025 H3 #19 C2 #2 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H3 #19 C3 #3 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H3 #19 C10 #10 2.730 0.375 0.711 -0.336 1.928 3.599 0.028 H4 #20 C2 #2 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H4 #20 C3 #3 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H4 #20 C4 #4 3.404 -0.005 0.095 -0.100 -1.552 3.793 0.025 H4 #20 C7 #7 3.973 -0.023 0.013 -0.036 3.058 3.793 0.025 H4 #20 N1 #12 2.692 0.242 0.545 -0.303 3.283 3.409 0.033 H4 #20 N2 #13 2.569 0.755 1.247 -0.493 -1.558 3.563 0.030 H4 #20 H3 #19 2.458 0.067 0.214 -0.148 2.234 2.970 0.022 H5 #21 C2 #2 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H5 #21 C3 #3 2.677 0.795 1.262 -0.467 0.000 3.793 0.025 H5 #21 C5 #5 3.380 -0.001 0.103 -0.104 0.000 3.793 0.025 H5 #21 H2 #18 2.487 0.050 0.187 -0.137 0.000 2.970 0.022 H6 #22 C3 #3 3.020 0.158 0.374 -0.216 0.000 3.793 0.025 H6 #22 C5 #5 3.022 0.157 0.371 -0.215 0.000 3.793 0.025 H6 #22 H2 #18 3.132 -0.020 0.011 -0.030 0.000 2.970 0.022 H6 #22 H3 #19 3.139 -0.019 0.011 -0.030 0.000 2.970 0.022 H7 #23 C3 #3 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H7 #23 C5 #5 2.676 0.797 1.265 -0.468 0.000 3.793 0.025 H7 #23 C6 #6 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H7 #23 H3 #19 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H8 #24 C7 #7 2.806 0.456 0.801 -0.345 0.000 3.793 0.025 H8 #24 C8 #8 3.067 0.121 0.316 -0.195 0.000 3.793 0.025 H8 #24 O2 #15 2.961 0.304 0.589 -0.285 0.000 3.879 0.025 H8 #24 O3 #16 3.131 -0.033 0.065 -0.098 0.000 3.280 0.036 H9 #25 C7 #7 2.924 0.262 0.527 -0.265 0.000 3.793 0.025 H9 #25 C8 #8 3.130 0.081 0.252 -0.171 0.000 3.793 0.025 H9 #25 O2 #15 2.928 0.354 0.660 -0.306 0.000 3.879 0.025 H9 #25 O3 #16 3.019 -0.022 0.102 -0.124 0.000 3.280 0.036 H10 #26 C7 #7 3.451 -0.011 0.080 -0.091 0.000 3.793 0.025 H10 #26 O3 #16 2.482 0.502 0.942 -0.441 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-METHYL-4-PHENYL-1,4,3-OXATHIAZIN-2(6H)-ONE 4-OXIDE 981051413 New Structure Name/Conformational Index: FIYBIY RING 1 HAS 1 SUBRINGS PI PAIR ON DICOORD N 5 PI PAIR ON O OR S 4 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SNO O1 #2 O-S O2 #3 O=CN O3 #4 OC=O N1 #5 NSO C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 C=ON C8 #13 CR C9 #14 CR C10 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 7 O3 #4 6 N1 #5 48 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 3 C8 #13 1 C9 #14 1 C10 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.143 O1 #2 -0.650 O2 #3 -0.570 O3 #4 -0.430 N1 #5 -1.020 C1 #6 -0.009 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 1.150 C8 #13 0.280 C9 #14 0.105 C10 #15 0.000 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -78.13510 Bond Stretching 1.73908 Angle Bending 6.00617 Out-of-Plane Bending 0.00547 Stretch-Bend 0.44828 Bond Torsion Rotatable Bonds -5.46489 Ring Bonds 2.62236 Total Torsion -2.84253 Nonbonded vdW Repulsion 53.76656 vdW Attraction -28.00816 Net vdW 25.75841 Electrostatic -109.25000 RMS gradient = 3.80E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #1 N1 #5 18 48 0 1.533 1.540 -0.007 0.023 6.186 S1 #1 C1 #6 18 37 0 1.784 1.770 0.014 0.043 3.281 S1 #1 C9 #14 18 1 0 1.782 1.772 0.010 0.021 3.258 O2 #3 C7 #12 7 3 0 1.221 1.222 -0.001 0.001 12.950 O3 #4 C7 #12 6 3 0 1.371 1.355 0.016 0.108 5.801 O3 #4 C8 #13 6 1 0 1.443 1.418 0.025 0.223 5.047 N1 #5 C7 #12 48 3 0 1.391 1.398 -0.007 0.022 5.412 C1 #6 C2 #7 37 37 0 1.399 1.374 0.025 0.230 5.573 C1 #6 C6 #11 37 37 0 1.398 1.374 0.024 0.222 5.573 C2 #7 C3 #8 37 37 0 1.395 1.374 0.021 0.169 5.573 C2 #7 H1 #16 37 5 0 1.088 1.084 0.004 0.006 5.306 C3 #8 C4 #9 37 37 0 1.395 1.374 0.021 0.177 5.573 C3 #8 H2 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #9 C5 #10 37 37 0 1.396 1.374 0.022 0.182 5.573 C4 #9 H3 #18 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #10 C6 #11 37 37 0 1.395 1.374 0.021 0.173 5.573 C5 #10 H4 #19 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #11 H5 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #13 C9 #14 1 1 0 1.520 1.508 0.012 0.040 4.258 C8 #13 C10 #15 1 1 0 1.523 1.508 0.015 0.065 4.258 C8 #13 H6 #21 1 5 0 1.098 1.093 0.005 0.007 4.766 C9 #14 H7 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #14 H8 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #15 H9 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #15 H10 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #15 H11 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.7391 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 N1 32 18 48 0 125.202 126.841 -1.639 0.073 1.229 O1 S1 #1 C1 32 18 37 0 106.846 105.280 1.566 0.080 1.497 O1 S1 #1 C9 32 18 1 0 107.155 107.066 0.089 0.000 1.446 N1 S1 #1 C1 48 18 37 0 107.478 104.466 3.012 0.259 1.330 N1 S1 #1 C9 48 18 1 0 105.146 106.586 -1.440 0.059 1.277 C1 S1 #1 C9 37 18 1 0 102.932 101.070 1.862 0.093 1.234 C7 O3 #4 C8 3 6 1 0 118.055 108.055 10.000 1.882 0.923 S1 N1 #5 C7 18 48 3 0 117.622 122.928 -5.306 0.682 1.065 S1 C1 #6 C2 18 37 37 0 118.947 113.991 4.956 0.535 1.029 S1 C1 #6 C6 18 37 37 0 120.471 113.991 6.480 0.904 1.029 C2 C1 #6 C6 37 37 37 0 120.581 119.977 0.604 0.005 0.669 C1 C2 #7 C3 37 37 37 0 119.560 119.977 -0.417 0.003 0.669 C1 C2 #7 H1 37 37 5 0 120.964 120.571 0.393 0.002 0.563 C3 C2 #7 H1 37 37 5 0 119.473 120.571 -1.098 0.015 0.563 C2 C3 #8 C4 37 37 37 0 120.042 119.977 0.065 0.000 0.669 C2 C3 #8 H2 37 37 5 0 120.010 120.571 -0.561 0.004 0.563 C4 C3 #8 H2 37 37 5 0 119.945 120.571 -0.626 0.005 0.563 C3 C4 #9 C5 37 37 37 0 120.216 119.977 0.239 0.001 0.669 C3 C4 #9 H3 37 37 5 0 119.892 120.571 -0.679 0.006 0.563 C5 C4 #9 H3 37 37 5 0 119.886 120.571 -0.685 0.006 0.563 C4 C5 #10 C6 37 37 37 0 120.115 119.977 0.138 0.000 0.669 C4 C5 #10 H4 37 37 5 0 119.907 120.571 -0.664 0.005 0.563 C6 C5 #10 H4 37 37 5 0 119.974 120.571 -0.597 0.004 0.563 C1 C6 #11 C5 37 37 37 0 119.477 119.977 -0.500 0.004 0.669 C1 C6 #11 H5 37 37 5 0 121.270 120.571 0.699 0.006 0.563 C5 C6 #11 H5 37 37 5 0 119.246 120.571 -1.325 0.022 0.563 O2 C7 #12 O3 7 3 6 0 120.521 124.425 -3.904 0.396 1.155 O2 C7 #12 N1 7 3 48 0 124.131 127.879 -3.748 0.352 1.114 O3 C7 #12 N1 6 3 48 0 115.345 115.328 0.017 0.000 1.315 O3 C8 #13 C9 6 1 1 0 109.752 108.133 1.619 0.056 0.992 O3 C8 #13 C10 6 1 1 0 107.410 108.133 -0.723 0.011 0.992 O3 C8 #13 H6 6 1 5 0 108.580 108.577 0.003 0.000 0.781 C9 C8 #13 C10 1 1 1 0 110.829 109.608 1.221 0.028 0.851 C9 C8 #13 H6 1 1 5 0 111.819 110.549 1.270 0.022 0.636 C10 C8 #13 H6 1 1 5 0 108.319 110.549 -2.230 0.070 0.636 S1 C9 #14 C8 18 1 1 0 107.146 109.315 -2.169 0.114 1.093 S1 C9 #14 H7 18 1 5 0 110.074 106.855 3.219 0.147 0.663 S1 C9 #14 H8 18 1 5 0 106.358 106.855 -0.497 0.004 0.663 C8 C9 #14 H7 1 1 5 0 112.919 110.549 2.370 0.077 0.636 C8 C9 #14 H8 1 1 5 0 111.011 110.549 0.462 0.003 0.636 H7 C9 #14 H8 5 1 5 0 109.113 108.836 0.277 0.001 0.516 C8 C10 #15 H9 1 1 5 0 110.339 110.549 -0.210 0.001 0.636 C8 C10 #15 H10 1 1 5 0 111.302 110.549 0.753 0.008 0.636 C8 C10 #15 H11 1 1 5 0 111.058 110.549 0.509 0.004 0.636 H9 C10 #15 H10 5 1 5 0 108.608 108.836 -0.228 0.001 0.516 H9 C10 #15 H11 5 1 5 0 106.615 108.836 -2.221 0.057 0.516 H10 C10 #15 H11 5 1 5 0 108.772 108.836 -0.064 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 6.0062 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 N1 32 18 48 0 125.202 -1.639 -0.001 0.001 0.300 N1 S1 #1 O1 48 18 32 0 125.202 -1.639 -0.007 0.009 0.300 O1 S1 #1 C1 32 18 37 0 106.846 1.566 -0.001 -0.001 0.300 C1 S1 #1 O1 37 18 32 0 106.846 1.566 0.014 0.016 0.300 O1 S1 #1 C9 32 18 1 0 107.155 0.089 -0.001 0.000 0.390 C9 S1 #1 O1 1 18 32 0 107.155 0.089 0.010 0.000 -0.091 N1 S1 #1 C1 48 18 37 0 107.478 3.012 -0.007 -0.016 0.300 C1 S1 #1 N1 37 18 48 0 107.478 3.012 0.014 0.031 0.300 N1 S1 #1 C9 48 18 1 0 105.146 -1.440 -0.007 0.008 0.300 C9 S1 #1 N1 1 18 48 0 105.146 -1.440 0.010 -0.010 0.300 C1 S1 #1 C9 37 18 1 0 102.932 1.862 0.014 0.019 0.300 C9 S1 #1 C1 1 18 37 0 102.932 1.862 0.010 0.013 0.300 C7 O3 #4 C8 3 6 1 0 118.055 10.000 0.016 0.103 0.252 C8 O3 #4 C7 1 6 3 0 118.055 10.000 0.025 -0.098 -0.153 S1 N1 #5 C7 18 48 3 0 117.622 -5.306 -0.007 0.048 0.500 C7 N1 #5 S1 3 48 18 0 117.622 -5.306 -0.007 0.030 0.300 S1 C1 #6 C2 18 37 37 0 118.947 4.956 0.014 0.085 0.500 C2 C1 #6 S1 37 37 18 0 118.947 4.956 0.025 0.092 0.300 S1 C1 #6 C6 18 37 37 0 120.471 6.480 0.014 0.112 0.500 C6 C1 #6 S1 37 37 18 0 120.471 6.480 0.024 0.118 0.300 C2 C1 #6 C6 37 37 37 0 120.581 0.604 0.025 -0.015 -0.411 C6 C1 #6 C2 37 37 37 0 120.581 0.604 0.024 -0.015 -0.411 C1 C2 #7 C3 37 37 37 0 119.560 -0.417 0.025 0.011 -0.411 C3 C2 #7 C1 37 37 37 0 119.560 -0.417 0.021 0.009 -0.411 C1 C2 #7 H1 37 37 5 0 120.964 0.393 0.025 0.006 0.250 H1 C2 #7 C1 5 37 37 0 120.964 0.393 0.004 0.001 0.279 C3 C2 #7 H1 37 37 5 0 119.473 -1.098 0.021 -0.014 0.250 H1 C2 #7 C3 5 37 37 0 119.473 -1.098 0.004 -0.003 0.279 C2 C3 #8 C4 37 37 37 0 120.042 0.065 0.021 -0.001 -0.411 C4 C3 #8 C2 37 37 37 0 120.042 0.065 0.021 -0.001 -0.411 C2 C3 #8 H2 37 37 5 0 120.010 -0.561 0.021 -0.007 0.250 H2 C3 #8 C2 5 37 37 0 120.010 -0.561 0.003 -0.001 0.279 C4 C3 #8 H2 37 37 5 0 119.945 -0.626 0.021 -0.008 0.250 H2 C3 #8 C4 5 37 37 0 119.945 -0.626 0.003 -0.002 0.279 C3 C4 #9 C5 37 37 37 0 120.216 0.239 0.021 -0.005 -0.411 C5 C4 #9 C3 37 37 37 0 120.216 0.239 0.022 -0.005 -0.411 C3 C4 #9 H3 37 37 5 0 119.892 -0.679 0.021 -0.009 0.250 H3 C4 #9 C3 5 37 37 0 119.892 -0.679 0.004 -0.002 0.279 C5 C4 #9 H3 37 37 5 0 119.886 -0.685 0.022 -0.009 0.250 H3 C4 #9 C5 5 37 37 0 119.886 -0.685 0.004 -0.002 0.279 C4 C5 #10 C6 37 37 37 0 120.115 0.138 0.022 -0.003 -0.411 C6 C5 #10 C4 37 37 37 0 120.115 0.138 0.021 -0.003 -0.411 C4 C5 #10 H4 37 37 5 0 119.907 -0.664 0.022 -0.009 0.250 H4 C5 #10 C4 5 37 37 0 119.907 -0.664 0.004 -0.002 0.279 C6 C5 #10 H4 37 37 5 0 119.974 -0.597 0.021 -0.008 0.250 H4 C5 #10 C6 5 37 37 0 119.974 -0.597 0.004 -0.001 0.279 C1 C6 #11 C5 37 37 37 0 119.477 -0.500 0.024 0.012 -0.411 C5 C6 #11 C1 37 37 37 0 119.477 -0.500 0.021 0.011 -0.411 C1 C6 #11 H5 37 37 5 0 121.270 0.699 0.024 0.011 0.250 H5 C6 #11 C1 5 37 37 0 121.270 0.699 0.003 0.002 0.279 C5 C6 #11 H5 37 37 5 0 119.246 -1.325 0.021 -0.018 0.250 H5 C6 #11 C5 5 37 37 0 119.246 -1.325 0.003 -0.003 0.279 O2 C7 #12 O3 7 3 6 0 120.521 -3.904 -0.001 0.005 0.578 O3 C7 #12 O2 6 3 7 0 120.521 -3.904 0.016 -0.079 0.494 O2 C7 #12 N1 7 3 48 0 124.131 -3.748 -0.001 0.002 0.300 N1 C7 #12 O2 48 3 7 0 124.131 -3.748 -0.007 0.021 0.300 O3 C7 #12 N1 6 3 48 0 115.345 0.017 0.016 0.000 0.300 N1 C7 #12 O3 48 3 6 0 115.345 0.017 -0.007 0.000 0.300 O3 C8 #13 C9 6 1 1 0 109.752 1.619 0.025 0.043 0.417 C9 C8 #13 O3 1 1 6 0 109.752 1.619 0.012 0.008 0.173 O3 C8 #13 C10 6 1 1 0 107.410 -0.723 0.025 -0.019 0.417 C10 C8 #13 O3 1 1 6 0 107.410 -0.723 0.015 -0.005 0.173 O3 C8 #13 H6 6 1 5 0 108.580 0.003 0.025 0.000 0.436 H6 C8 #13 O3 5 1 6 0 108.580 0.003 0.005 0.000 0.013 C9 C8 #13 C10 1 1 1 0 110.829 1.221 0.012 0.007 0.206 C10 C8 #13 C9 1 1 1 0 110.829 1.221 0.015 0.009 0.206 C9 C8 #13 H6 1 1 5 0 111.819 1.270 0.012 0.008 0.227 H6 C8 #13 C9 5 1 1 0 111.819 1.270 0.005 0.001 0.070 C10 C8 #13 H6 1 1 5 0 108.319 -2.230 0.015 -0.019 0.227 H6 C8 #13 C10 5 1 1 0 108.319 -2.230 0.005 -0.002 0.070 S1 C9 #14 C8 18 1 1 0 107.146 -2.169 0.010 -0.026 0.500 C8 C9 #14 S1 1 1 18 0 107.146 -2.169 0.012 -0.019 0.300 S1 C9 #14 H7 18 1 5 0 110.074 3.219 0.010 0.017 0.218 H7 C9 #14 S1 5 1 18 0 110.074 3.219 0.000 0.000 0.121 S1 C9 #14 H8 18 1 5 0 106.358 -0.497 0.010 -0.003 0.218 H8 C9 #14 S1 5 1 18 0 106.358 -0.497 0.003 0.000 0.121 C8 C9 #14 H7 1 1 5 0 112.919 2.370 0.012 0.016 0.227 H7 C9 #14 C8 5 1 1 0 112.919 2.370 0.000 0.000 0.070 C8 C9 #14 H8 1 1 5 0 111.011 0.462 0.012 0.003 0.227 H8 C9 #14 C8 5 1 1 0 111.011 0.462 0.003 0.000 0.070 H7 C9 #14 H8 5 1 5 0 109.113 0.277 0.000 0.000 0.115 H8 C9 #14 H7 5 1 5 0 109.113 0.277 0.003 0.000 0.115 C8 C10 #15 H9 1 1 5 0 110.339 -0.210 0.015 -0.002 0.227 H9 C10 #15 C8 5 1 1 0 110.339 -0.210 0.002 0.000 0.070 C8 C10 #15 H10 1 1 5 0 111.302 0.753 0.015 0.006 0.227 H10 C10 #15 C8 5 1 1 0 111.302 0.753 0.001 0.000 0.070 C8 C10 #15 H11 1 1 5 0 111.058 0.509 0.015 0.004 0.227 H11 C10 #15 C8 5 1 1 0 111.058 0.509 0.003 0.000 0.070 H9 C10 #15 H10 5 1 5 0 108.608 -0.228 0.002 0.000 0.115 H10 C10 #15 H9 5 1 5 0 108.608 -0.228 0.001 0.000 0.115 H9 C10 #15 H11 5 1 5 0 106.615 -2.221 0.002 -0.002 0.115 H11 C10 #15 H9 5 1 5 0 106.615 -2.221 0.003 -0.002 0.115 H10 C10 #15 H11 5 1 5 0 108.772 -0.064 0.001 0.000 0.115 H11 C10 #15 H10 5 1 5 0 108.772 -0.064 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4483 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 C6 #11 18 37 37 37 0.375 0.000 0.035 S1 C1 C6 C2 #7 18 37 37 37 -0.381 0.000 0.035 C2 C1 C6 S1 #1 37 37 37 18 0.381 0.000 0.035 C1 C2 C3 H1 #16 37 37 37 5 -0.550 0.000 0.015 C1 C2 H1 C3 #8 37 37 5 37 0.558 0.000 0.015 C3 C2 H1 C1 #6 37 37 5 37 -0.550 0.000 0.015 C2 C3 C4 H2 #17 37 37 37 5 -0.574 0.000 0.015 C2 C3 H2 C4 #9 37 37 5 37 0.574 0.000 0.015 C4 C3 H2 C2 #7 37 37 5 37 -0.573 0.000 0.015 C3 C4 C5 H3 #18 37 37 37 5 -0.759 0.000 0.015 C3 C4 H3 C5 #10 37 37 5 37 0.756 0.000 0.015 C5 C4 H3 C3 #8 37 37 5 37 -0.756 0.000 0.015 C4 C5 C6 H4 #19 37 37 37 5 -0.652 0.000 0.015 C4 C5 H4 C6 #11 37 37 5 37 0.650 0.000 0.015 C6 C5 H4 C4 #9 37 37 5 37 -0.651 0.000 0.015 C1 C6 C5 H5 #20 37 37 37 5 0.810 0.000 0.015 C1 C6 H5 C5 #10 37 37 5 37 -0.825 0.000 0.015 C5 C6 H5 C1 #6 37 37 5 37 0.808 0.000 0.015 O2 C7 O3 N1 #5 7 3 6 48 -0.581 0.001 0.130 O2 C7 N1 O3 #4 7 3 48 6 0.605 0.001 0.130 O3 C7 N1 O2 #3 6 3 48 7 -0.554 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0055 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #5 C7 #12 O2 18 48 3 7 0 126.790 0.864 0.000 0.000 0.892 S1 N1 #5 C7 #12 O3 18 48 3 6 0 -53.879 0.023 0.000 0.000 0.892 S1 C1 #6 C2 #7 C3 18 37 37 37 0 179.396 0.001 0.000 7.000 0.000 S1 C1 #6 C2 #7 H1 18 37 37 5 0 -1.246 0.003 0.000 7.000 0.000 S1 C1 #6 C6 #11 C5 18 37 37 37 0 -179.416 0.001 0.000 7.000 0.000 S1 C1 #6 C6 #11 H5 18 37 37 5 0 1.531 0.005 0.000 7.000 0.000 S1 C9 #14 C8 #13 O3 18 1 1 6 0 -56.762 0.002 0.000 0.000 0.300 S1 C9 #14 C8 #13 C10 18 1 1 1 0 -175.235 0.005 0.000 0.000 0.300 S1 C9 #14 C8 #13 H6 18 1 1 5 0 63.797 0.003 0.000 0.000 0.300 O1 S1 #1 N1 #5 C7 32 18 48 3 0 -81.193 0.111 0.000 0.000 0.400 O1 S1 #1 C1 #6 C2 32 18 37 37 0 24.191 -0.724 -0.173 -0.965 -0.610 O1 S1 #1 C1 #6 C6 32 18 37 37 0 -155.374 -0.396 -0.173 -0.965 -0.610 O1 S1 #1 C9 #14 C8 32 18 1 1 0 146.262 0.060 0.000 0.000 0.100 O1 S1 #1 C9 #14 H7 32 18 1 5 0 -90.601 0.785 0.000 0.585 0.388 O1 S1 #1 C9 #14 H8 32 18 1 5 0 27.471 0.344 0.000 0.585 0.388 O2 C7 #12 O3 #4 C8 7 3 6 1 0 179.698 0.000 0.682 7.184 -0.935 O3 C8 #13 C9 #14 H7 6 1 1 5 0 -178.123 0.002 -0.654 1.072 0.279 O3 C8 #13 C9 #14 H8 6 1 1 5 0 58.974 0.292 -0.654 1.072 0.279 O3 C8 #13 C10 #15 H9 6 1 1 5 0 58.796 0.288 -0.654 1.072 0.279 O3 C8 #13 C10 #15 H10 6 1 1 5 0 179.446 0.000 -0.654 1.072 0.279 O3 C8 #13 C10 #15 H11 6 1 1 5 0 -59.206 0.297 -0.654 1.072 0.279 N1 S1 #1 C1 #6 C2 48 18 37 37 0 160.810 -0.199 0.000 -1.200 -0.300 N1 S1 #1 C1 #6 C6 48 18 37 37 0 -18.754 -0.357 0.000 -1.200 -0.300 N1 S1 #1 C9 #14 C8 48 18 1 1 0 11.145 0.092 0.000 0.000 0.100 N1 S1 #1 C9 #14 H7 48 18 1 5 0 134.282 0.169 0.000 0.000 0.195 N1 S1 #1 C9 #14 H8 48 18 1 5 0 -107.646 0.175 0.000 0.000 0.195 N1 C7 #12 O3 #4 C8 48 3 6 1 0 0.341 0.000 0.000 5.500 0.000 C1 S1 #1 N1 #5 C7 37 18 48 3 0 152.368 0.175 0.000 0.000 0.400 C1 S1 #1 C9 #14 C8 37 18 1 1 0 -101.276 0.078 0.000 0.000 0.100 C1 S1 #1 C9 #14 H7 37 18 1 5 0 21.861 0.071 0.000 0.000 0.100 C1 S1 #1 C9 #14 H8 37 18 1 5 0 139.933 0.075 0.000 0.000 0.100 C1 C2 #7 C3 #8 C4 37 37 37 37 0 0.345 0.000 0.000 7.000 0.000 C1 C2 #7 C3 #8 H2 37 37 37 5 0 179.682 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 C4 37 37 37 37 0 -0.319 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 H4 37 37 37 5 0 -179.567 0.000 0.000 7.000 0.000 C2 C1 #6 S1 #1 C9 37 37 18 1 0 -88.497 -1.337 0.000 -1.200 -0.300 C2 C1 #6 C6 #11 C5 37 37 37 37 0 1.027 0.002 0.000 7.000 0.000 C2 C1 #6 C6 #11 H5 37 37 37 5 0 -178.026 0.008 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 0.355 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 H3 37 37 37 5 0 179.480 0.001 0.000 7.000 0.000 C3 C2 #7 C1 #6 C6 37 37 37 37 0 -1.040 0.002 0.000 7.000 0.000 C3 C4 #9 C5 #10 C6 37 37 37 37 0 -0.368 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 H4 37 37 37 5 0 178.880 0.003 0.000 7.000 0.000 C4 C3 #8 C2 #7 H1 37 37 37 5 0 -179.023 0.002 0.000 7.000 0.000 C4 C5 #10 C6 #11 H5 37 37 37 5 0 178.753 0.003 0.000 7.000 0.000 C5 C4 #9 C3 #8 H2 37 37 37 5 0 -178.983 0.002 0.000 7.000 0.000 C6 C1 #6 S1 #1 C9 37 37 18 1 0 91.938 -1.364 0.000 -1.200 -0.300 C6 C1 #6 C2 #7 H1 37 37 37 5 0 178.318 0.006 0.000 7.000 0.000 C6 C5 #10 C4 #9 H3 37 37 37 5 0 -179.493 0.001 0.000 7.000 0.000 C7 O3 #4 C8 #13 C9 3 6 1 1 0 56.542 -0.422 -0.547 0.000 0.320 C7 O3 #4 C8 #13 C10 3 6 1 1 0 177.109 0.001 -0.547 0.000 0.320 C7 O3 #4 C8 #13 H6 3 6 1 5 0 -65.960 0.395 0.572 0.000 -0.304 C7 N1 #5 S1 #1 C9 3 48 18 1 0 43.202 0.072 0.000 0.000 0.400 C9 C8 #13 C10 #15 H9 1 1 1 5 0 178.679 0.000 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H10 1 1 1 5 0 -60.671 -0.003 0.639 -0.630 0.264 C9 C8 #13 C10 #15 H11 1 1 1 5 0 60.677 -0.003 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H7 1 1 1 5 0 63.404 -0.039 0.639 -0.630 0.264 C10 C8 #13 C9 #14 H8 1 1 1 5 0 -59.499 0.014 0.639 -0.630 0.264 H1 C2 #7 C3 #8 H2 5 37 37 5 0 0.315 0.000 0.000 7.000 0.000 H2 C3 #8 C4 #9 H3 5 37 37 5 0 0.142 0.000 0.000 7.000 0.000 H3 C4 #9 C5 #10 H4 5 37 37 5 0 -0.245 0.000 0.000 7.000 0.000 H4 C5 #10 C6 #11 H5 5 37 37 5 0 -0.495 0.001 0.000 7.000 0.000 H6 C8 #13 C9 #14 H7 5 1 1 5 0 -57.564 -0.768 0.284 -1.386 0.314 H6 C8 #13 C9 #14 H8 5 1 1 5 0 179.534 0.000 0.284 -1.386 0.314 H6 C8 #13 C10 #15 H9 5 1 1 5 0 -58.306 -0.786 0.284 -1.386 0.314 H6 C8 #13 C10 #15 H10 5 1 1 5 0 62.344 -0.878 0.284 -1.386 0.314 H6 C8 #13 C10 #15 H11 5 1 1 5 0 -176.308 -0.003 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -2.8425 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -88.956 25.758 53.767 -28.008 -109.250 -5.465 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 S1 #1 3.504 -0.088 0.343 -0.430 -45.674 3.784 0.130 O2 #3 O1 #2 4.121 -0.047 0.011 -0.058 29.500 3.559 0.076 O3 #4 S1 #1 2.936 1.410 2.843 -1.433 -40.999 3.807 0.133 O3 #4 O1 #2 3.914 -0.062 0.025 -0.086 23.415 3.590 0.076 C1 #6 O3 #4 4.296 -0.050 0.020 -0.071 0.296 3.936 0.063 C2 #7 O1 #2 2.936 1.143 2.027 -0.884 8.131 3.955 0.064 C2 #7 N1 #5 3.943 -0.063 0.127 -0.190 9.538 4.134 0.070 C3 #8 S1 #1 4.050 -0.133 0.156 -0.289 -10.419 4.100 0.133 C3 #8 O1 #2 4.315 -0.052 0.021 -0.073 7.418 3.955 0.064 C4 #9 S1 #1 4.567 -0.099 0.033 -0.131 -12.334 4.100 0.133 C4 #9 C1 #6 2.784 4.117 6.017 -1.900 0.119 4.193 0.068 C5 #10 S1 #1 4.063 -0.133 0.150 -0.283 -10.384 4.100 0.133 C5 #10 N1 #5 4.379 -0.062 0.033 -0.095 11.465 4.134 0.070 C5 #10 C2 #7 2.796 3.939 5.785 -1.846 1.969 4.193 0.068 C6 #11 O1 #2 3.860 -0.063 0.088 -0.151 6.211 3.955 0.064 C6 #11 N1 #5 2.996 1.665 2.782 -1.117 12.505 4.134 0.070 C6 #11 C3 #8 2.798 3.915 5.753 -1.838 1.968 4.193 0.068 C7 #12 O1 #2 3.399 0.000 0.294 -0.294 -53.983 3.823 0.068 C7 #12 C1 #6 3.936 -0.063 0.111 -0.174 -0.647 4.095 0.067 C7 #12 C6 #11 4.236 -0.064 0.043 -0.107 -13.366 4.095 0.067 C8 #13 O1 #2 3.799 -0.069 0.068 -0.137 -11.778 3.795 0.069 C8 #13 O2 #3 3.541 -0.057 0.136 -0.192 -11.068 3.747 0.067 C8 #13 N1 #5 2.646 4.456 6.476 -2.020 -26.375 4.007 0.070 C8 #13 C1 #6 3.609 0.007 0.300 -0.293 -0.172 4.075 0.067 C8 #13 C2 #7 4.669 -0.043 0.011 -0.054 -2.956 4.075 0.067 C8 #13 C6 #11 3.918 -0.063 0.109 -0.172 -3.515 4.075 0.067 C9 #14 O2 #3 4.034 -0.056 0.026 -0.082 -4.876 3.747 0.067 C9 #14 C2 #7 3.546 0.041 0.370 -0.329 -1.093 4.075 0.067 C9 #14 C6 #11 3.601 0.010 0.308 -0.298 -1.076 4.075 0.067 C9 #14 C7 #12 2.893 1.472 2.506 -1.033 10.237 3.961 0.068 C10 #15 S1 #1 4.055 -0.132 0.102 -0.234 0.000 3.968 0.135 C10 #15 N1 #5 4.150 -0.066 0.044 -0.111 0.000 4.007 0.070 C10 #15 C7 #12 3.682 -0.048 0.170 -0.218 0.000 3.961 0.068 H1 #16 S1 #1 2.891 0.370 0.856 -0.486 14.524 3.643 0.054 H1 #16 O1 #2 2.562 0.443 0.849 -0.405 -12.395 3.368 0.034 H1 #16 C4 #9 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H1 #16 C5 #10 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H1 #16 C6 #11 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025 H1 #16 C9 #14 3.596 -0.028 0.028 -0.056 1.437 3.599 0.028 H2 #17 C1 #6 3.401 -0.004 0.096 -0.100 -0.097 3.793 0.025 H2 #17 C5 #10 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H2 #17 C6 #11 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H2 #17 H1 #16 2.474 0.057 0.199 -0.141 2.220 2.970 0.022 H3 #18 C1 #6 3.871 -0.024 0.019 -0.043 -0.114 3.793 0.025 H3 #18 C2 #7 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #18 C6 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #18 H2 #17 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H4 #19 C1 #6 3.400 -0.004 0.096 -0.100 -0.097 3.793 0.025 H4 #19 C2 #7 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H4 #19 C3 #8 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H4 #19 H3 #18 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H5 #20 S1 #1 2.931 0.292 0.737 -0.445 14.328 3.643 0.054 H5 #20 N1 #5 2.598 0.926 1.458 -0.532 -19.176 3.700 0.027 H5 #20 C2 #7 3.420 -0.007 0.089 -0.096 -1.615 3.793 0.025 H5 #20 C3 #8 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H5 #20 C4 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H5 #20 C7 #12 3.688 -0.027 0.023 -0.050 15.326 3.633 0.027 H5 #20 C8 #13 3.605 -0.028 0.027 -0.055 3.815 3.599 0.028 H5 #20 C9 #14 3.699 -0.027 0.020 -0.047 1.398 3.599 0.028 H5 #20 H4 #19 2.470 0.060 0.203 -0.143 2.224 2.970 0.022 H6 #21 S1 #1 2.902 0.347 0.822 -0.475 0.000 3.643 0.054 H6 #21 N1 #5 2.664 0.698 1.151 -0.453 0.000 3.700 0.027 H6 #21 C1 #6 3.370 0.000 0.107 -0.106 0.000 3.793 0.025 H6 #21 C6 #11 3.289 0.018 0.143 -0.124 0.000 3.793 0.025 H6 #21 C7 #12 2.732 0.413 0.760 -0.347 0.000 3.633 0.027 H6 #21 H5 #20 2.827 -0.019 0.040 -0.060 0.000 2.970 0.022 H7 #22 O1 #2 3.111 -0.022 0.093 -0.116 0.000 3.368 0.034 H7 #22 O3 #4 3.393 -0.035 0.027 -0.062 0.000 3.325 0.035 H7 #22 N1 #5 3.450 -0.020 0.065 -0.086 0.000 3.700 0.027 H7 #22 C1 #6 2.701 0.719 1.159 -0.441 0.000 3.793 0.025 H7 #22 C2 #7 3.159 0.066 0.227 -0.161 0.000 3.793 0.025 H7 #22 C6 #11 3.501 -0.016 0.067 -0.083 0.000 3.793 0.025 H7 #22 C7 #12 3.907 -0.023 0.011 -0.034 0.000 3.633 0.027 H7 #22 C10 #15 2.818 0.237 0.512 -0.275 0.000 3.599 0.028 H7 #22 H6 #21 2.547 0.025 0.142 -0.117 0.000 2.970 0.022 H8 #23 O1 #2 2.603 0.353 0.719 -0.366 0.000 3.368 0.034 H8 #23 O3 #4 2.687 0.175 0.456 -0.281 0.000 3.325 0.035 H8 #23 N1 #5 3.231 0.014 0.145 -0.131 0.000 3.700 0.027 H8 #23 C1 #6 3.622 -0.022 0.044 -0.066 0.000 3.793 0.025 H8 #23 C7 #12 3.207 0.005 0.129 -0.124 0.000 3.633 0.027 H8 #23 C10 #15 2.760 0.323 0.637 -0.314 0.000 3.599 0.028 H8 #23 H6 #21 3.091 -0.020 0.013 -0.033 0.000 2.970 0.022 H9 #24 O3 #4 2.634 0.247 0.566 -0.320 0.000 3.325 0.035 H9 #24 C9 #14 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H9 #24 H6 #21 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H10 #25 O3 #4 3.358 -0.035 0.031 -0.066 0.000 3.325 0.035 H10 #25 C9 #14 2.774 0.301 0.604 -0.304 0.000 3.599 0.028 H10 #25 H6 #21 2.504 0.042 0.173 -0.131 0.000 2.970 0.022 H10 #25 H7 #22 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H10 #25 H8 #23 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022 H11 #26 O3 #4 2.649 0.225 0.534 -0.309 0.000 3.325 0.035 H11 #26 C9 #14 2.771 0.305 0.611 -0.306 0.000 3.599 0.028 H11 #26 H6 #21 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H11 #26 H8 #23 2.573 0.016 0.126 -0.110 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TETRACHLOROTHIOPHENE-N-P-TOSYLIMIDE 981051413 New Structure Name/Conformational Index: FIZGEA RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 >S=N C1 #2 C=C C2 #3 C=C C3 #4 C=C C4 #5 C=C CL1 #6 CL CL2 #7 CL CL3 #8 CL CL4 #9 CL N1 #10 NSO2 S2 #11 SO2N O1 #12 O2S O2 #13 O2S C5 #14 CB C6 #15 CB C7 #16 CB C8 #17 CB C9 #18 CB C10 #19 CB C11 #20 CR H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 C1 #2 2 C2 #3 2 C3 #4 2 C4 #5 2 CL1 #6 12 CL2 #7 12 CL3 #8 12 CL4 #9 12 N1 #10 43 S2 #11 18 O1 #12 32 O2 #13 32 C5 #14 37 C6 #15 37 C7 #16 37 C8 #17 37 C9 #18 37 C10 #19 37 C11 #20 1 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 CL1 #6 0.000 CL2 #7 0.000 CL3 #8 0.000 CL4 #9 0.000 N1 #10 0.000 S2 #11 0.000 O1 #12 0.000 O2 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 C11 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.023 C1 #2 0.196 C2 #3 0.140 C3 #4 0.140 C4 #5 0.196 CL1 #6 -0.140 CL2 #7 -0.140 CL3 #8 -0.140 CL4 #9 -0.140 N1 #10 -0.273 S2 #11 1.447 O1 #12 -0.650 O2 #13 -0.650 C5 #14 -0.009 C6 #15 -0.150 C7 #16 -0.150 C8 #17 -0.143 C9 #18 -0.150 C10 #19 -0.150 C11 #20 0.143 H1 #21 0.150 H2 #22 0.150 H3 #23 0.150 H4 #24 0.150 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 63.61451 Bond Stretching 2.08769 Angle Bending 15.60040 Out-of-Plane Bending 0.04662 Stretch-Bend -0.82994 Bond Torsion Rotatable Bonds -1.60970 Ring Bonds 5.73535 Total Torsion 4.12564 Nonbonded vdW Repulsion 55.99066 vdW Attraction -37.26774 Net vdW 18.72292 Electrostatic 23.86118 RMS gradient = 3.56E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 17 2 0 1.784 1.773 0.011 0.026 3.247 S1 #1 C4 #5 17 2 0 1.781 1.773 0.008 0.015 3.247 S1 #1 N1 #10 17 43 0 1.603 1.601 0.002 0.002 4.900 C1 #2 C2 #3 2 2 0 1.338 1.333 0.005 0.017 9.505 C1 #2 CL1 #6 2 12 0 1.695 1.720 -0.025 0.157 3.390 C2 #3 C3 #4 2 2 1 1.453 1.430 0.023 0.185 5.310 C2 #3 CL2 #7 2 12 0 1.713 1.720 -0.007 0.013 3.390 C3 #4 C4 #5 2 2 0 1.339 1.333 0.006 0.021 9.505 C3 #4 CL3 #8 2 12 0 1.713 1.720 -0.007 0.013 3.390 C4 #5 CL4 #9 2 12 0 1.695 1.720 -0.025 0.157 3.390 N1 #10 S2 #11 43 18 0 1.712 1.710 0.002 0.001 3.301 S2 #11 O1 #12 18 32 0 1.449 1.450 -0.001 0.001 10.748 S2 #11 O2 #13 18 32 0 1.451 1.450 0.001 0.000 10.748 S2 #11 C5 #14 18 37 0 1.777 1.770 0.007 0.010 3.281 C5 #14 C6 #15 37 37 0 1.397 1.374 0.023 0.201 5.573 C5 #14 C10 #19 37 37 0 1.397 1.374 0.023 0.210 5.573 C6 #15 C7 #16 37 37 0 1.396 1.374 0.022 0.183 5.573 C6 #15 H1 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #16 C8 #17 37 37 0 1.402 1.374 0.028 0.295 5.573 C7 #16 H2 #22 37 5 0 1.088 1.084 0.004 0.007 5.306 C8 #17 C9 #18 37 37 0 1.402 1.374 0.028 0.291 5.573 C8 #17 C11 #20 37 1 0 1.501 1.486 0.015 0.079 4.957 C9 #18 C10 #19 37 37 0 1.396 1.374 0.022 0.180 5.573 C9 #18 H3 #23 37 5 0 1.088 1.084 0.004 0.008 5.306 C10 #19 H4 #24 37 5 0 1.088 1.084 0.004 0.006 5.306 C11 #20 H5 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #20 H6 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #20 H7 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.0877 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 2 17 2 0 89.476 97.901 -8.425 2.163 1.313 C1 S1 #1 N1 2 17 43 0 111.195 108.882 2.313 0.139 1.207 C4 S1 #1 N1 2 17 43 0 114.470 108.882 5.588 0.794 1.207 S1 C1 #2 C2 17 2 2 0 111.981 117.167 -5.186 0.597 0.977 S1 C1 #2 CL1 17 2 12 0 118.506 114.206 4.300 0.436 1.110 C2 C1 #2 CL1 2 2 12 0 129.512 120.132 9.380 1.678 0.931 C1 C2 #3 C3 2 2 2 1 113.203 121.550 -8.347 1.207 0.747 C1 C2 #3 CL2 2 2 12 0 124.119 120.132 3.987 0.315 0.931 C3 C2 #3 CL2 2 2 12 1 122.673 117.526 5.147 0.536 0.957 C2 C3 #4 C4 2 2 2 1 113.298 121.550 -8.252 1.179 0.747 C2 C3 #4 CL3 2 2 12 1 122.575 117.526 5.049 0.516 0.957 C4 C3 #4 CL3 2 2 12 0 124.127 120.132 3.995 0.317 0.931 S1 C4 #5 C3 17 2 2 0 111.974 117.167 -5.193 0.599 0.977 S1 C4 #5 CL4 17 2 12 0 118.659 114.206 4.453 0.467 1.110 C3 C4 #5 CL4 2 2 12 0 129.216 120.132 9.084 1.578 0.931 S1 N1 #10 S2 17 43 18 0 118.007 111.904 6.103 1.069 1.367 N1 S2 #11 O1 43 18 32 0 109.195 108.548 0.647 0.014 1.569 N1 S2 #11 O2 43 18 32 0 109.695 108.548 1.147 0.045 1.569 N1 S2 #11 C5 43 18 37 0 100.152 99.200 0.952 0.028 1.416 O1 S2 #11 O2 32 18 32 0 120.557 120.924 -0.367 0.005 1.569 O1 S2 #11 C5 32 18 37 0 107.759 105.280 2.479 0.198 1.497 O2 S2 #11 C5 32 18 37 0 107.512 105.280 2.232 0.161 1.497 S2 C5 #14 C6 18 37 37 0 119.757 113.991 5.766 0.720 1.029 S2 C5 #14 C10 18 37 37 0 119.458 113.991 5.467 0.648 1.029 C6 C5 #14 C10 37 37 37 0 120.750 119.977 0.773 0.009 0.669 C5 C6 #15 C7 37 37 37 0 119.433 119.977 -0.544 0.004 0.669 C5 C6 #15 H1 37 37 5 0 121.010 120.571 0.439 0.002 0.563 C7 C6 #15 H1 37 37 5 0 119.556 120.571 -1.015 0.013 0.563 C6 C7 #16 C8 37 37 37 0 120.492 119.977 0.515 0.004 0.669 C6 C7 #16 H2 37 37 5 0 119.269 120.571 -1.302 0.021 0.563 C8 C7 #16 H2 37 37 5 0 120.239 120.571 -0.332 0.001 0.563 C7 C8 #17 C9 37 37 37 0 119.375 119.977 -0.602 0.005 0.669 C7 C8 #17 C11 37 37 1 0 120.276 120.419 -0.143 0.000 0.803 C9 C8 #17 C11 37 37 1 0 120.281 120.419 -0.138 0.000 0.803 C8 C9 #18 C10 37 37 37 0 120.479 119.977 0.502 0.004 0.669 C8 C9 #18 H3 37 37 5 0 120.233 120.571 -0.338 0.001 0.563 C10 C9 #18 H3 37 37 5 0 119.287 120.571 -1.284 0.021 0.563 C5 C10 #19 C9 37 37 37 0 119.445 119.977 -0.532 0.004 0.669 C5 C10 #19 H4 37 37 5 0 120.991 120.571 0.420 0.002 0.563 C9 C10 #19 H4 37 37 5 0 119.563 120.571 -1.008 0.013 0.563 C8 C11 #20 H5 37 1 5 0 110.883 109.491 1.392 0.026 0.627 C8 C11 #20 H6 37 1 5 0 109.975 109.491 0.484 0.003 0.627 C8 C11 #20 H7 37 1 5 0 110.879 109.491 1.388 0.026 0.627 H5 C11 #20 H6 5 1 5 0 108.900 108.836 0.064 0.000 0.516 H5 C11 #20 H7 5 1 5 0 107.235 108.836 -1.601 0.029 0.516 H6 C11 #20 H7 5 1 5 0 108.893 108.836 0.057 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 15.6004 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 2 17 2 0 89.476 -8.425 0.011 -0.067 0.300 C4 S1 #1 C1 2 17 2 0 89.476 -8.425 0.008 -0.052 0.300 C1 S1 #1 N1 2 17 43 0 111.195 2.313 0.011 0.018 0.300 N1 S1 #1 C1 43 17 2 0 111.195 2.313 0.002 0.004 0.300 C4 S1 #1 N1 2 17 43 0 114.470 5.588 0.008 0.034 0.300 N1 S1 #1 C4 43 17 2 0 114.470 5.588 0.002 0.010 0.300 S1 C1 #2 C2 17 2 2 0 111.981 -5.186 0.011 -0.069 0.500 C2 C1 #2 S1 2 2 17 0 111.981 -5.186 0.005 -0.019 0.300 S1 C1 #2 CL1 17 2 12 0 118.506 4.300 0.011 0.057 0.500 CL1 C1 #2 S1 12 2 17 0 118.506 4.300 -0.025 -0.134 0.500 C2 C1 #2 CL1 2 2 12 0 129.512 9.380 0.005 0.035 0.300 CL1 C1 #2 C2 12 2 2 0 129.512 9.380 -0.025 -0.292 0.500 C1 C2 #3 C3 2 2 2 1 113.203 -8.347 0.005 -0.023 0.219 C3 C2 #3 C1 2 2 2 1 113.203 -8.347 0.023 -0.118 0.250 C1 C2 #3 CL2 2 2 12 0 124.119 3.987 0.005 0.015 0.300 CL2 C2 #3 C1 12 2 2 0 124.119 3.987 -0.007 -0.037 0.500 C3 C2 #3 CL2 2 2 12 1 122.673 5.147 0.023 0.087 0.300 CL2 C2 #3 C3 12 2 2 1 122.673 5.147 -0.007 -0.047 0.500 C2 C3 #4 C4 2 2 2 1 113.298 -8.252 0.023 -0.117 0.250 C4 C3 #4 C2 2 2 2 1 113.298 -8.252 0.006 -0.025 0.219 C2 C3 #4 CL3 2 2 12 1 122.575 5.049 0.023 0.086 0.300 CL3 C3 #4 C2 12 2 2 1 122.575 5.049 -0.007 -0.046 0.500 C4 C3 #4 CL3 2 2 12 0 124.127 3.995 0.006 0.017 0.300 CL3 C3 #4 C4 12 2 2 0 124.127 3.995 -0.007 -0.036 0.500 S1 C4 #5 C3 17 2 2 0 111.974 -5.193 0.008 -0.053 0.500 C3 C4 #5 S1 2 2 17 0 111.974 -5.193 0.006 -0.022 0.300 S1 C4 #5 CL4 17 2 12 0 118.659 4.453 0.008 0.046 0.500 CL4 C4 #5 S1 12 2 17 0 118.659 4.453 -0.025 -0.138 0.500 C3 C4 #5 CL4 2 2 12 0 129.216 9.084 0.006 0.038 0.300 CL4 C4 #5 C3 12 2 2 0 129.216 9.084 -0.025 -0.282 0.500 S1 N1 #10 S2 17 43 18 0 118.007 6.103 0.002 0.019 0.500 S2 N1 #10 S1 18 43 17 0 118.007 6.103 0.002 0.016 0.500 N1 S2 #11 O1 43 18 32 0 109.195 0.647 0.002 0.001 0.281 O1 S2 #11 N1 32 18 43 0 109.195 0.647 -0.001 -0.001 0.384 N1 S2 #11 O2 43 18 32 0 109.695 1.147 0.002 0.002 0.281 O2 S2 #11 N1 32 18 43 0 109.695 1.147 0.001 0.001 0.384 N1 S2 #11 C5 43 18 37 0 100.152 0.952 0.002 0.002 0.300 C5 S2 #11 N1 37 18 43 0 100.152 0.952 0.007 0.005 0.300 O1 S2 #11 O2 32 18 32 0 120.557 -0.367 -0.001 0.000 0.404 O2 S2 #11 O1 32 18 32 0 120.557 -0.367 0.001 0.000 0.404 O1 S2 #11 C5 32 18 37 0 107.759 2.479 -0.001 -0.002 0.300 C5 S2 #11 O1 37 18 32 0 107.759 2.479 0.007 0.012 0.300 O2 S2 #11 C5 32 18 37 0 107.512 2.232 0.001 0.001 0.300 C5 S2 #11 O2 37 18 32 0 107.512 2.232 0.007 0.011 0.300 S2 C5 #14 C6 18 37 37 0 119.757 5.766 0.007 0.047 0.500 C6 C5 #14 S2 37 37 18 0 119.757 5.766 0.023 0.100 0.300 S2 C5 #14 C10 18 37 37 0 119.458 5.467 0.007 0.045 0.500 C10 C5 #14 S2 37 37 18 0 119.458 5.467 0.023 0.097 0.300 C6 C5 #14 C10 37 37 37 0 120.750 0.773 0.023 -0.018 -0.411 C10 C5 #14 C6 37 37 37 0 120.750 0.773 0.023 -0.019 -0.411 C5 C6 #15 C7 37 37 37 0 119.433 -0.544 0.023 0.013 -0.411 C7 C6 #15 C5 37 37 37 0 119.433 -0.544 0.022 0.012 -0.411 C5 C6 #15 H1 37 37 5 0 121.010 0.439 0.023 0.006 0.250 H1 C6 #15 C5 5 37 37 0 121.010 0.439 0.004 0.001 0.279 C7 C6 #15 H1 37 37 5 0 119.556 -1.015 0.022 -0.014 0.250 H1 C6 #15 C7 5 37 37 0 119.556 -1.015 0.004 -0.003 0.279 C6 C7 #16 C8 37 37 37 0 120.492 0.515 0.022 -0.012 -0.411 C8 C7 #16 C6 37 37 37 0 120.492 0.515 0.028 -0.015 -0.411 C6 C7 #16 H2 37 37 5 0 119.269 -1.302 0.022 -0.018 0.250 H2 C7 #16 C6 5 37 37 0 119.269 -1.302 0.004 -0.004 0.279 C8 C7 #16 H2 37 37 5 0 120.239 -0.332 0.028 -0.006 0.250 H2 C7 #16 C8 5 37 37 0 120.239 -0.332 0.004 -0.001 0.279 C7 C8 #17 C9 37 37 37 0 119.375 -0.602 0.028 0.017 -0.411 C9 C8 #17 C7 37 37 37 0 119.375 -0.602 0.028 0.017 -0.411 C7 C8 #17 C11 37 37 1 0 120.276 -0.143 0.028 -0.003 0.311 C11 C8 #17 C7 1 37 37 0 120.276 -0.143 0.015 -0.003 0.485 C9 C8 #17 C11 37 37 1 0 120.281 -0.138 0.028 -0.003 0.311 C11 C8 #17 C9 1 37 37 0 120.281 -0.138 0.015 -0.003 0.485 C8 C9 #18 C10 37 37 37 0 120.479 0.502 0.028 -0.014 -0.411 C10 C9 #18 C8 37 37 37 0 120.479 0.502 0.022 -0.011 -0.411 C8 C9 #18 H3 37 37 5 0 120.233 -0.338 0.028 -0.006 0.250 H3 C9 #18 C8 5 37 37 0 120.233 -0.338 0.004 -0.001 0.279 C10 C9 #18 H3 37 37 5 0 119.287 -1.284 0.022 -0.017 0.250 H3 C9 #18 C10 5 37 37 0 119.287 -1.284 0.004 -0.004 0.279 C5 C10 #19 C9 37 37 37 0 119.445 -0.532 0.023 0.013 -0.411 C9 C10 #19 C5 37 37 37 0 119.445 -0.532 0.022 0.012 -0.411 C5 C10 #19 H4 37 37 5 0 120.991 0.420 0.023 0.006 0.250 H4 C10 #19 C5 5 37 37 0 120.991 0.420 0.004 0.001 0.279 C9 C10 #19 H4 37 37 5 0 119.563 -1.008 0.022 -0.014 0.250 H4 C10 #19 C9 5 37 37 0 119.563 -1.008 0.004 -0.003 0.279 C8 C11 #20 H5 37 1 5 0 110.883 1.392 0.015 0.015 0.287 H5 C11 #20 C8 5 1 37 0 110.883 1.392 0.002 0.001 0.074 C8 C11 #20 H6 37 1 5 0 109.975 0.484 0.015 0.005 0.287 H6 C11 #20 C8 5 1 37 0 109.975 0.484 0.001 0.000 0.074 C8 C11 #20 H7 37 1 5 0 110.879 1.388 0.015 0.015 0.287 H7 C11 #20 C8 5 1 37 0 110.879 1.388 0.002 0.001 0.074 H5 C11 #20 H6 5 1 5 0 108.900 0.064 0.002 0.000 0.115 H6 C11 #20 H5 5 1 5 0 108.900 0.064 0.001 0.000 0.115 H5 C11 #20 H7 5 1 5 0 107.235 -1.601 0.002 -0.001 0.115 H7 C11 #20 H5 5 1 5 0 107.235 -1.601 0.002 -0.001 0.115 H6 C11 #20 H7 5 1 5 0 108.893 0.057 0.001 0.000 0.115 H7 C11 #20 H6 5 1 5 0 108.893 0.057 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.8299 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 S1 C4 N1 #10 2 17 2 43 -56.816 0.000 0.000 C1 S1 N1 C4 #5 2 17 43 2 63.844 0.000 0.000 C4 S1 N1 C1 #2 2 17 43 2 -66.848 0.000 0.000 S1 C1 C2 CL1 #6 17 2 2 12 -0.281 0.000 0.020 S1 C1 CL1 C2 #3 17 2 12 2 0.296 0.000 0.020 C2 C1 CL1 S1 #1 2 2 12 17 -0.337 0.000 0.020 C1 C2 C3 CL2 #7 2 2 2 12 0.641 0.000 0.020 C1 C2 CL2 C3 #4 2 2 12 2 -0.712 0.000 0.020 C3 C2 CL2 C1 #2 2 2 12 2 0.700 0.000 0.020 C2 C3 C4 CL3 #8 2 2 2 12 -0.261 0.000 0.020 C2 C3 CL3 C4 #5 2 2 12 2 0.284 0.000 0.020 C4 C3 CL3 C2 #3 2 2 12 2 -0.289 0.000 0.020 S1 C4 C3 CL4 #9 17 2 2 12 3.562 0.006 0.020 S1 C4 CL4 C3 #4 17 2 12 2 -3.765 0.006 0.020 C3 C4 CL4 S1 #1 2 2 12 17 4.265 0.008 0.020 S2 C5 C6 C10 #19 18 37 37 37 -1.856 0.003 0.035 S2 C5 C10 C6 #15 18 37 37 37 1.850 0.003 0.035 C6 C5 C10 S2 #11 37 37 37 18 -1.875 0.003 0.035 C5 C6 C7 H1 #21 37 37 37 5 0.249 0.000 0.015 C5 C6 H1 C7 #16 37 37 5 37 -0.253 0.000 0.015 C7 C6 H1 C5 #14 37 37 5 37 0.249 0.000 0.015 C6 C7 C8 H2 #22 37 37 37 5 0.207 0.000 0.015 C6 C7 H2 C8 #17 37 37 5 37 -0.205 0.000 0.015 C8 C7 H2 C6 #15 37 37 5 37 0.207 0.000 0.015 C7 C8 C9 C11 #20 37 37 37 1 2.588 0.006 0.040 C7 C8 C11 C9 #18 37 37 1 37 -2.612 0.006 0.040 C9 C8 C11 C7 #16 37 37 1 37 2.612 0.006 0.040 C8 C9 C10 H3 #23 37 37 37 5 0.221 0.000 0.015 C8 C9 H3 C10 #19 37 37 5 37 -0.221 0.000 0.015 C10 C9 H3 C8 #17 37 37 5 37 0.219 0.000 0.015 C5 C10 C9 H4 #24 37 37 37 5 -0.266 0.000 0.015 C5 C10 H4 C9 #18 37 37 5 37 0.270 0.000 0.015 C9 C10 H4 C5 #14 37 37 5 37 -0.267 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0466 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 C2 #3 C3 17 2 2 2 0 -1.531 0.009 0.000 12.000 0.000 S1 C1 #2 C2 #3 CL2 17 2 2 12 0 179.244 0.002 0.000 12.000 0.000 S1 C4 #5 C3 #4 C2 17 2 2 2 0 2.060 0.016 0.000 12.000 0.000 S1 C4 #5 C3 #4 CL3 17 2 2 12 0 -177.625 0.021 0.000 12.000 0.000 S1 N1 #10 S2 #11 O1 17 43 18 32 0 -82.621 0.109 0.000 0.000 0.350 S1 N1 #10 S2 #11 O2 17 43 18 32 0 51.518 0.017 0.000 0.000 0.350 S1 N1 #10 S2 #11 C5 17 43 18 37 0 164.396 0.055 0.000 0.000 0.350 C1 S1 #1 C4 #5 C3 2 17 2 2 0 -2.422 0.003 0.000 1.423 0.000 C1 S1 #1 C4 #5 CL4 2 17 2 12 0 -178.361 0.001 0.000 1.423 0.000 C1 S1 #1 N1 #10 S2 2 17 43 18 0 -65.054 3.120 0.000 3.795 0.000 C1 C2 #3 C3 #4 C4 2 2 2 2 1 -0.349 0.971 0.094 1.621 0.877 C1 C2 #3 C3 #4 CL3 2 2 2 12 1 179.342 0.000 0.000 1.800 0.000 C2 C1 #2 S1 #1 C4 2 2 17 2 0 2.223 0.002 0.000 1.423 0.000 C2 C1 #2 S1 #1 N1 2 2 17 43 0 118.375 1.102 0.000 1.423 0.000 C2 C3 #4 C4 #5 CL4 2 2 2 12 0 177.460 0.024 0.000 12.000 0.000 C3 C2 #3 C1 #2 CL1 2 2 2 12 0 178.833 0.005 0.000 12.000 0.000 C3 C4 #5 S1 #1 N1 2 2 17 43 0 -115.568 1.158 0.000 1.423 0.000 C4 S1 #1 C1 #2 CL1 2 17 2 12 0 -178.096 0.002 0.000 1.423 0.000 C4 S1 #1 N1 #10 S2 2 17 43 18 0 34.484 1.217 0.000 3.795 0.000 C4 C3 #4 C2 #3 CL2 2 2 2 12 1 178.890 0.001 0.000 1.800 0.000 CL1 C1 #2 S1 #1 N1 12 2 17 43 0 -61.945 1.108 0.000 1.423 0.000 CL1 C1 #2 C2 #3 CL2 12 2 2 12 0 -0.393 0.001 0.000 12.000 0.000 CL2 C2 #3 C3 #4 CL3 12 2 2 12 1 -1.420 0.001 0.000 1.800 0.000 CL3 C3 #4 C4 #5 CL4 12 2 2 12 0 -2.225 0.018 0.000 12.000 0.000 CL4 C4 #5 S1 #1 N1 12 2 17 43 0 68.493 1.232 0.000 1.423 0.000 N1 S2 #11 C5 #14 C6 43 18 37 37 0 94.196 -1.852 0.228 -1.741 -0.371 N1 S2 #11 C5 #14 C10 43 18 37 37 0 -87.936 -1.786 0.228 -1.741 -0.371 S2 C5 #14 C6 #15 C7 18 37 37 37 0 179.104 0.002 0.000 7.000 0.000 S2 C5 #14 C6 #15 H1 18 37 37 5 0 -0.605 0.001 0.000 7.000 0.000 S2 C5 #14 C10 #19 C9 18 37 37 37 0 -179.117 0.002 0.000 7.000 0.000 S2 C5 #14 C10 #19 H4 18 37 37 5 0 0.572 0.001 0.000 7.000 0.000 O1 S2 #11 C5 #14 C6 32 18 37 37 0 -19.889 -0.739 -0.173 -0.965 -0.610 O1 S2 #11 C5 #14 C10 32 18 37 37 0 157.980 -0.323 -0.173 -0.965 -0.610 O2 S2 #11 C5 #14 C6 32 18 37 37 0 -151.253 -0.519 -0.173 -0.965 -0.610 O2 S2 #11 C5 #14 C10 32 18 37 37 0 26.616 -0.716 -0.173 -0.965 -0.610 C5 C6 #15 C7 #16 C8 37 37 37 37 0 0.082 0.000 0.000 7.000 0.000 C5 C6 #15 C7 #16 H2 37 37 37 5 0 -179.680 0.000 0.000 7.000 0.000 C5 C10 #19 C9 #18 C8 37 37 37 37 0 -0.069 0.000 0.000 7.000 0.000 C5 C10 #19 C9 #18 H3 37 37 37 5 0 179.677 0.000 0.000 7.000 0.000 C6 C5 #14 C10 #19 C9 37 37 37 37 0 -1.270 0.003 0.000 7.000 0.000 C6 C5 #14 C10 #19 H4 37 37 37 5 0 178.419 0.005 0.000 7.000 0.000 C6 C7 #16 C8 #17 C9 37 37 37 37 0 -1.393 0.004 0.000 7.000 0.000 C6 C7 #16 C8 #17 C11 37 37 37 1 0 -178.396 0.005 0.000 7.000 0.000 C7 C6 #15 C5 #14 C10 37 37 37 37 0 1.264 0.003 0.000 7.000 0.000 C7 C8 #17 C9 #18 C10 37 37 37 37 0 1.387 0.004 0.000 7.000 0.000 C7 C8 #17 C9 #18 H3 37 37 37 5 0 -178.357 0.006 0.000 7.000 0.000 C7 C8 #17 C11 #20 H5 37 37 1 5 0 -151.022 0.086 0.000 -0.420 0.391 C7 C8 #17 C11 #20 H6 37 37 1 5 0 88.476 -0.240 0.000 -0.420 0.391 C7 C8 #17 C11 #20 H7 37 37 1 5 0 -32.014 0.057 0.000 -0.420 0.391 C8 C7 #16 C6 #15 H1 37 37 37 5 0 179.795 0.000 0.000 7.000 0.000 C8 C9 #18 C10 #19 H4 37 37 37 5 0 -179.763 0.000 0.000 7.000 0.000 C9 C8 #17 C7 #16 H2 37 37 37 5 0 178.367 0.006 0.000 7.000 0.000 C9 C8 #17 C11 #20 H5 37 37 1 5 0 32.003 0.057 0.000 -0.420 0.391 C9 C8 #17 C11 #20 H6 37 37 1 5 0 -88.499 -0.240 0.000 -0.420 0.391 C9 C8 #17 C11 #20 H7 37 37 1 5 0 151.011 0.087 0.000 -0.420 0.391 C10 C5 #14 C6 #15 H1 37 37 37 5 0 -178.446 0.005 0.000 7.000 0.000 C10 C9 #18 C8 #17 C11 37 37 37 1 0 178.389 0.006 0.000 7.000 0.000 C11 C8 #17 C7 #16 H2 1 37 37 5 0 1.364 0.004 0.000 7.000 0.000 C11 C8 #17 C9 #18 H3 1 37 37 5 0 -1.355 0.004 0.000 7.000 0.000 H1 C6 #15 C7 #16 H2 5 37 37 5 0 0.033 0.000 0.000 7.000 0.000 H3 C9 #18 C10 #19 H4 5 37 37 5 0 -0.017 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.1256 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 40.974 18.723 55.991 -37.268 23.861 -1.610 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL1 #6 C3 #4 3.990 -0.129 0.220 -0.349 -1.208 4.142 0.136 CL1 #6 C4 #5 4.163 -0.136 0.128 -0.264 -1.622 4.142 0.136 CL2 #7 S1 #1 4.270 -0.264 0.203 -0.467 -0.186 4.176 0.270 CL2 #7 C4 #5 3.947 -0.123 0.251 -0.374 -1.710 4.142 0.136 CL2 #7 CL1 #6 3.379 0.879 2.786 -1.907 1.424 4.089 0.276 CL3 #8 S1 #1 4.268 -0.264 0.204 -0.468 -0.186 4.176 0.270 CL3 #8 C1 #2 3.945 -0.122 0.253 -0.375 -1.710 4.142 0.136 CL3 #8 CL2 #7 3.299 1.408 3.633 -2.224 1.457 4.089 0.276 CL4 #9 C1 #2 4.165 -0.136 0.127 -0.263 -1.622 4.142 0.136 CL4 #9 C2 #3 3.989 -0.129 0.220 -0.349 -1.208 4.142 0.136 CL4 #9 CL3 #8 3.373 0.911 2.839 -1.928 1.426 4.089 0.276 N1 #10 C2 #3 3.707 -0.035 0.209 -0.244 -2.534 4.055 0.068 N1 #10 C3 #4 3.730 -0.041 0.194 -0.234 -2.518 4.055 0.068 N1 #10 CL1 #6 3.525 0.028 0.659 -0.631 2.663 3.995 0.139 N1 #10 CL4 #9 3.656 -0.074 0.423 -0.497 2.568 3.995 0.139 S2 #11 C1 #2 3.499 0.183 0.931 -0.748 19.900 4.100 0.133 S2 #11 C2 #3 4.003 -0.131 0.181 -0.312 16.597 4.100 0.133 S2 #11 C3 #4 3.897 -0.118 0.254 -0.372 17.043 4.100 0.133 S2 #11 C4 #5 3.281 0.790 1.923 -1.133 21.205 4.100 0.133 S2 #11 CL1 #6 4.311 -0.238 0.119 -0.357 -15.424 4.044 0.272 S2 #11 CL3 #8 5.178 -0.096 0.010 -0.106 -12.867 4.044 0.272 S2 #11 CL4 #9 3.966 -0.269 0.348 -0.617 -16.751 4.044 0.272 O1 #12 S1 #1 3.469 0.089 0.720 -0.631 -1.058 3.997 0.125 O1 #12 C1 #2 4.435 -0.046 0.014 -0.061 -9.432 3.955 0.064 O1 #12 C3 #4 4.100 -0.061 0.040 -0.102 -7.281 3.955 0.064 O1 #12 C4 #5 3.314 0.149 0.556 -0.406 -12.577 3.955 0.064 O1 #12 CL4 #9 3.366 0.107 0.795 -0.688 8.846 3.888 0.135 O2 #13 S1 #1 3.192 0.768 1.847 -1.079 -1.148 3.997 0.125 O2 #13 C1 #2 3.048 0.688 1.384 -0.696 -13.654 3.955 0.064 O2 #13 C2 #3 3.314 0.149 0.556 -0.406 -8.983 3.955 0.064 O2 #13 C3 #4 3.533 -0.006 0.262 -0.268 -8.434 3.955 0.064 O2 #13 C4 #5 3.442 0.040 0.358 -0.318 -12.115 3.955 0.064 O2 #13 CL1 #6 3.761 -0.129 0.205 -0.334 7.929 3.888 0.135 O2 #13 CL2 #7 4.304 -0.102 0.036 -0.138 6.940 3.888 0.135 O2 #13 CL3 #8 4.706 -0.066 0.011 -0.077 6.354 3.888 0.135 O2 #13 CL4 #9 4.535 -0.080 0.018 -0.098 6.591 3.888 0.135 C5 #14 S1 #1 4.189 -0.135 0.150 -0.285 -0.012 4.225 0.135 C5 #14 C1 #2 4.809 -0.044 0.011 -0.055 -0.121 4.193 0.068 C6 #15 S1 #1 5.073 -0.069 0.012 -0.081 -0.224 4.225 0.135 C6 #15 N1 #10 3.506 0.057 0.407 -0.350 2.868 4.055 0.068 C6 #15 O1 #12 2.951 1.074 1.932 -0.857 8.092 3.955 0.064 C6 #15 O2 #13 3.844 -0.063 0.093 -0.155 6.236 3.955 0.064 C7 #16 N1 #10 4.693 -0.042 0.010 -0.052 2.867 4.055 0.068 C7 #16 S2 #11 4.049 -0.133 0.157 -0.290 -13.188 4.100 0.133 C7 #16 O1 #12 4.332 -0.051 0.020 -0.071 7.389 3.955 0.064 C8 #17 S2 #11 4.570 -0.098 0.032 -0.131 -14.925 4.100 0.133 C8 #17 C5 #14 2.794 3.976 5.833 -1.857 0.113 4.193 0.068 C9 #18 N1 #10 4.642 -0.044 0.012 -0.056 2.898 4.055 0.068 C9 #18 S2 #11 4.047 -0.133 0.158 -0.291 -13.196 4.100 0.133 C9 #18 O2 #13 4.338 -0.051 0.019 -0.070 7.379 3.955 0.064 C9 #18 C6 #15 2.798 3.917 5.756 -1.839 1.968 4.193 0.068 C10 #19 S1 #1 4.824 -0.089 0.024 -0.113 -0.235 4.225 0.135 C10 #19 CL1 #6 4.893 -0.076 0.015 -0.091 1.411 4.142 0.136 C10 #19 N1 #10 3.438 0.114 0.511 -0.397 2.924 4.055 0.068 C10 #19 O1 #12 3.865 -0.063 0.086 -0.149 6.202 3.955 0.064 C10 #19 O2 #13 2.966 1.005 1.834 -0.830 8.052 3.955 0.064 C10 #19 C7 #16 2.797 3.923 5.764 -1.841 1.968 4.193 0.068 C11 #20 C5 #14 4.294 -0.061 0.034 -0.094 -0.099 4.075 0.067 C11 #20 C6 #15 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C11 #20 C10 #19 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 H1 #21 N1 #10 3.610 -0.029 0.025 -0.055 -3.715 3.563 0.030 H1 #21 S2 #11 2.904 0.343 0.815 -0.472 18.300 3.643 0.054 H1 #21 O1 #12 2.578 0.407 0.797 -0.390 -12.322 3.368 0.034 H1 #21 C8 #17 3.410 -0.006 0.092 -0.098 -1.549 3.793 0.025 H1 #21 C9 #18 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H1 #21 C10 #19 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025 H2 #22 C5 #14 3.395 -0.004 0.098 -0.101 -0.098 3.793 0.025 H2 #22 C9 #18 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H2 #22 C10 #19 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H2 #22 C11 #20 2.730 0.375 0.711 -0.336 1.928 3.599 0.028 H2 #22 H1 #21 2.465 0.063 0.208 -0.145 2.228 2.970 0.022 H3 #23 C5 #14 3.396 -0.004 0.097 -0.101 -0.098 3.793 0.025 H3 #23 C6 #15 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H3 #23 C7 #16 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H3 #23 C11 #20 2.730 0.375 0.711 -0.336 1.928 3.599 0.028 H4 #24 CL1 #6 4.123 -0.039 0.013 -0.053 -1.671 3.713 0.053 H4 #24 N1 #10 3.492 -0.029 0.038 -0.068 -3.839 3.563 0.030 H4 #24 S2 #11 2.897 0.357 0.836 -0.479 18.342 3.643 0.054 H4 #24 O2 #13 2.616 0.329 0.684 -0.355 -12.146 3.368 0.034 H4 #24 C6 #15 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025 H4 #24 C7 #16 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H4 #24 C8 #17 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025 H4 #24 H3 #23 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 H5 #25 C7 #16 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H5 #25 C9 #18 2.676 0.797 1.264 -0.467 0.000 3.793 0.025 H5 #25 C10 #19 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H5 #25 H3 #23 2.488 0.050 0.187 -0.136 0.000 2.970 0.022 H6 #26 C7 #16 3.020 0.158 0.374 -0.215 0.000 3.793 0.025 H6 #26 C9 #18 3.020 0.158 0.373 -0.215 0.000 3.793 0.025 H6 #26 H2 #22 3.135 -0.020 0.011 -0.030 0.000 2.970 0.022 H6 #26 H3 #23 3.135 -0.020 0.011 -0.030 0.000 2.970 0.022 H7 #27 C6 #15 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H7 #27 C7 #16 2.676 0.797 1.264 -0.467 0.000 3.793 0.025 H7 #27 C9 #18 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H7 #27 H2 #22 2.488 0.050 0.186 -0.136 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TETRACHLOROTHIOPHENE-N-ETHOXYCARBONYLIMIDE-S-OXIDE 981051413 New Structure Name/Conformational Index: FIZGOK RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SNO C1 #2 C=C C2 #3 C=C C3 #4 C=C C4 #5 C=C CL1 #6 CL CL2 #7 CL CL3 #8 CL CL4 #9 CL N1 #10 NSO C5 #11 C=ON O1 #12 O=CN O2 #13 OC=O C6 #14 CR C7 #15 CR O3 #16 O-S H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 C1 #2 2 C2 #3 2 C3 #4 2 C4 #5 2 CL1 #6 12 CL2 #7 12 CL3 #8 12 CL4 #9 12 N1 #10 48 C5 #11 3 O1 #12 7 O2 #13 6 C6 #14 1 C7 #15 1 O3 #16 32 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 CL1 #6 0.000 CL2 #7 0.000 CL3 #8 0.000 CL4 #9 0.000 N1 #10 0.000 C5 #11 0.000 O1 #12 0.000 O2 #13 0.000 C6 #14 0.000 C7 #15 0.000 O3 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.274 C1 #2 0.123 C2 #3 0.140 C3 #4 0.140 C4 #5 0.123 CL1 #6 -0.140 CL2 #7 -0.140 CL3 #8 -0.140 CL4 #9 -0.140 N1 #10 -1.020 C5 #11 1.150 O1 #12 -0.570 O2 #13 -0.430 C6 #14 0.280 C7 #15 0.000 O3 #16 -0.650 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -86.77458 Bond Stretching 1.06973 Angle Bending 18.74579 Out-of-Plane Bending 0.00221 Stretch-Bend -1.90364 Bond Torsion Rotatable Bonds -1.22883 Ring Bonds 0.99071 Total Torsion -0.23813 Nonbonded vdW Repulsion 33.01992 vdW Attraction -25.32264 Net vdW 7.69728 Electrostatic -112.14782 RMS gradient = 5.10E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 18 2 0 1.749 1.728 0.021 0.121 3.789 S1 #1 C4 #5 18 2 0 1.749 1.728 0.021 0.120 3.789 S1 #1 N1 #10 18 48 0 1.546 1.540 0.006 0.017 6.186 S1 #1 O3 #16 18 32 0 1.456 1.450 0.006 0.032 10.748 C1 #2 C2 #3 2 2 0 1.334 1.333 0.001 0.001 9.505 C1 #2 CL1 #6 2 12 0 1.691 1.720 -0.029 0.225 3.390 C2 #3 C3 #4 2 2 1 1.449 1.430 0.019 0.127 5.310 C2 #3 CL2 #7 2 12 0 1.712 1.720 -0.008 0.016 3.390 C3 #4 C4 #5 2 2 0 1.334 1.333 0.001 0.001 9.505 C3 #4 CL3 #8 2 12 0 1.712 1.720 -0.008 0.017 3.390 C4 #5 CL4 #9 2 12 0 1.691 1.720 -0.029 0.224 3.390 N1 #10 C5 #11 48 3 0 1.383 1.398 -0.015 0.092 5.412 C5 #11 O1 #12 3 7 0 1.224 1.222 0.002 0.002 12.950 C5 #11 O2 #13 3 6 0 1.356 1.355 0.001 0.000 5.801 O2 #13 C6 #14 6 1 0 1.430 1.418 0.012 0.048 5.047 C6 #14 C7 #15 1 1 0 1.516 1.508 0.008 0.021 4.258 C6 #14 H1 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #14 H2 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #15 H3 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #15 H4 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #15 H5 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.0697 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 2 18 2 0 91.450 101.492 -10.042 2.967 1.254 C1 S1 #1 N1 2 18 48 0 114.902 116.668 -1.766 0.075 1.083 C1 S1 #1 O3 2 18 32 0 105.545 108.979 -3.434 0.376 1.422 C4 S1 #1 N1 2 18 48 0 114.906 116.668 -1.762 0.075 1.083 C4 S1 #1 O3 2 18 32 0 105.550 108.979 -3.429 0.375 1.422 N1 S1 #1 O3 48 18 32 0 120.321 126.841 -6.520 1.197 1.229 S1 C1 #2 C2 18 2 2 0 110.931 114.561 -3.630 0.309 1.044 S1 C1 #2 CL1 18 2 12 0 117.919 110.553 7.366 1.355 1.201 C2 C1 #2 CL1 2 2 12 0 131.150 120.132 11.018 2.287 0.931 C1 C2 #3 C3 2 2 2 1 113.334 121.550 -8.216 1.169 0.747 C1 C2 #3 CL2 2 2 12 0 123.891 120.132 3.759 0.281 0.931 C3 C2 #3 CL2 2 2 12 1 122.767 117.526 5.241 0.555 0.957 C2 C3 #4 C4 2 2 2 1 113.330 121.550 -8.220 1.170 0.747 C2 C3 #4 CL3 2 2 12 1 122.768 117.526 5.242 0.555 0.957 C4 C3 #4 CL3 2 2 12 0 123.894 120.132 3.762 0.281 0.931 S1 C4 #5 C3 18 2 2 0 110.934 114.561 -3.627 0.309 1.044 S1 C4 #5 CL4 18 2 12 0 117.918 110.553 7.365 1.355 1.201 C3 C4 #5 CL4 2 2 12 0 131.147 120.132 11.015 2.286 0.931 S1 N1 #10 C5 18 48 3 0 121.541 122.928 -1.387 0.045 1.065 N1 C5 #11 O1 48 3 7 0 123.714 127.879 -4.165 0.436 1.114 N1 C5 #11 O2 48 3 6 0 112.024 115.328 -3.304 0.322 1.315 O1 C5 #11 O2 7 3 6 0 124.263 124.425 -0.162 0.001 1.155 C5 O2 #13 C6 3 6 1 0 114.652 108.055 6.597 0.840 0.923 O2 C6 #14 C7 6 1 1 0 108.237 108.133 0.104 0.000 0.992 O2 C6 #14 H1 6 1 5 0 109.787 108.577 1.210 0.025 0.781 O2 C6 #14 H2 6 1 5 0 109.790 108.577 1.213 0.025 0.781 C7 C6 #14 H1 1 1 5 0 109.666 110.549 -0.883 0.011 0.636 C7 C6 #14 H2 1 1 5 0 109.670 110.549 -0.879 0.011 0.636 H1 C6 #14 H2 5 1 5 0 109.670 108.836 0.834 0.008 0.516 C6 C7 #15 H3 1 1 5 0 110.910 110.549 0.361 0.002 0.636 C6 C7 #15 H4 1 1 5 0 110.611 110.549 0.062 0.000 0.636 C6 C7 #15 H5 1 1 5 0 110.606 110.549 0.057 0.000 0.636 H3 C7 #15 H4 5 1 5 0 108.852 108.836 0.016 0.000 0.516 H3 C7 #15 H5 5 1 5 0 108.848 108.836 0.012 0.000 0.516 H4 C7 #15 H5 5 1 5 0 106.903 108.836 -1.933 0.043 0.516 TOTAL ANGLE STRAIN ENERGY = 18.7458 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 2 18 2 0 91.450 -10.042 0.021 -0.163 0.300 C4 S1 #1 C1 2 18 2 0 91.450 -10.042 0.021 -0.162 0.300 C1 S1 #1 N1 2 18 48 0 114.902 -1.766 0.021 -0.029 0.300 N1 S1 #1 C1 48 18 2 0 114.902 -1.766 0.006 -0.008 0.300 C1 S1 #1 O3 2 18 32 0 105.545 -3.434 0.021 -0.056 0.300 O3 S1 #1 C1 32 18 2 0 105.545 -3.434 0.006 -0.017 0.300 C4 S1 #1 N1 2 18 48 0 114.906 -1.762 0.021 -0.028 0.300 N1 S1 #1 C4 48 18 2 0 114.906 -1.762 0.006 -0.008 0.300 C4 S1 #1 O3 2 18 32 0 105.550 -3.429 0.021 -0.055 0.300 O3 S1 #1 C4 32 18 2 0 105.550 -3.429 0.006 -0.017 0.300 N1 S1 #1 O3 48 18 32 0 120.321 -6.520 0.006 -0.031 0.300 O3 S1 #1 N1 32 18 48 0 120.321 -6.520 0.006 -0.032 0.300 S1 C1 #2 C2 18 2 2 0 110.931 -3.630 0.021 -0.098 0.500 C2 C1 #2 S1 2 2 18 0 110.931 -3.630 0.001 -0.003 0.300 S1 C1 #2 CL1 18 2 12 0 117.919 7.366 0.021 0.199 0.500 CL1 C1 #2 S1 12 2 18 0 117.919 7.366 -0.029 -0.273 0.500 C2 C1 #2 CL1 2 2 12 0 131.150 11.018 0.001 0.008 0.300 CL1 C1 #2 C2 12 2 2 0 131.150 11.018 -0.029 -0.408 0.500 C1 C2 #3 C3 2 2 2 1 113.334 -8.216 0.001 -0.004 0.219 C3 C2 #3 C1 2 2 2 1 113.334 -8.216 0.019 -0.096 0.250 C1 C2 #3 CL2 2 2 12 0 123.891 3.759 0.001 0.003 0.300 CL2 C2 #3 C1 12 2 2 0 123.891 3.759 -0.008 -0.038 0.500 C3 C2 #3 CL2 2 2 12 1 122.767 5.241 0.019 0.073 0.300 CL2 C2 #3 C3 12 2 2 1 122.767 5.241 -0.008 -0.054 0.500 C2 C3 #4 C4 2 2 2 1 113.330 -8.220 0.019 -0.096 0.250 C4 C3 #4 C2 2 2 2 1 113.330 -8.220 0.001 -0.004 0.219 C2 C3 #4 CL3 2 2 12 1 122.768 5.242 0.019 0.073 0.300 CL3 C3 #4 C2 12 2 2 1 122.768 5.242 -0.008 -0.054 0.500 C4 C3 #4 CL3 2 2 12 0 123.894 3.762 0.001 0.003 0.300 CL3 C3 #4 C4 12 2 2 0 123.894 3.762 -0.008 -0.039 0.500 S1 C4 #5 C3 18 2 2 0 110.934 -3.627 0.021 -0.098 0.500 C3 C4 #5 S1 2 2 18 0 110.934 -3.627 0.001 -0.003 0.300 S1 C4 #5 CL4 18 2 12 0 117.918 7.365 0.021 0.198 0.500 CL4 C4 #5 S1 12 2 18 0 117.918 7.365 -0.029 -0.272 0.500 C3 C4 #5 CL4 2 2 12 0 131.147 11.015 0.001 0.008 0.300 CL4 C4 #5 C3 12 2 2 0 131.147 11.015 -0.029 -0.407 0.500 S1 N1 #10 C5 18 48 3 0 121.541 -1.387 0.006 -0.011 0.500 C5 N1 #10 S1 3 48 18 0 121.541 -1.387 -0.015 0.016 0.300 N1 C5 #11 O1 48 3 7 0 123.714 -4.165 -0.015 0.047 0.300 O1 C5 #11 N1 7 3 48 0 123.714 -4.165 0.002 -0.005 0.300 N1 C5 #11 O2 48 3 6 0 112.024 -3.304 -0.015 0.038 0.300 O2 C5 #11 N1 6 3 48 0 112.024 -3.304 0.001 -0.001 0.300 O1 C5 #11 O2 7 3 6 0 124.263 -0.162 0.002 0.000 0.578 O2 C5 #11 O1 6 3 7 0 124.263 -0.162 0.001 0.000 0.494 C5 O2 #13 C6 3 6 1 0 114.652 6.597 0.001 0.002 0.252 C6 O2 #13 C5 1 6 3 0 114.652 6.597 0.012 -0.029 -0.153 O2 C6 #14 C7 6 1 1 0 108.237 0.104 0.012 0.001 0.417 C7 C6 #14 O2 1 1 6 0 108.237 0.104 0.008 0.000 0.173 O2 C6 #14 H1 6 1 5 0 109.787 1.210 0.012 0.015 0.436 H1 C6 #14 O2 5 1 6 0 109.787 1.210 0.003 0.000 0.013 O2 C6 #14 H2 6 1 5 0 109.790 1.213 0.012 0.015 0.436 H2 C6 #14 O2 5 1 6 0 109.790 1.213 0.003 0.000 0.013 C7 C6 #14 H1 1 1 5 0 109.666 -0.883 0.008 -0.004 0.227 H1 C6 #14 C7 5 1 1 0 109.666 -0.883 0.003 0.000 0.070 C7 C6 #14 H2 1 1 5 0 109.670 -0.879 0.008 -0.004 0.227 H2 C6 #14 C7 5 1 1 0 109.670 -0.879 0.003 0.000 0.070 H1 C6 #14 H2 5 1 5 0 109.670 0.834 0.003 0.001 0.115 H2 C6 #14 H1 5 1 5 0 109.670 0.834 0.003 0.001 0.115 C6 C7 #15 H3 1 1 5 0 110.910 0.361 0.008 0.002 0.227 H3 C7 #15 C6 5 1 1 0 110.910 0.361 0.001 0.000 0.070 C6 C7 #15 H4 1 1 5 0 110.611 0.062 0.008 0.000 0.227 H4 C7 #15 C6 5 1 1 0 110.611 0.062 0.002 0.000 0.070 C6 C7 #15 H5 1 1 5 0 110.606 0.057 0.008 0.000 0.227 H5 C7 #15 C6 5 1 1 0 110.606 0.057 0.002 0.000 0.070 H3 C7 #15 H4 5 1 5 0 108.852 0.016 0.001 0.000 0.115 H4 C7 #15 H3 5 1 5 0 108.852 0.016 0.002 0.000 0.115 H3 C7 #15 H5 5 1 5 0 108.848 0.012 0.001 0.000 0.115 H5 C7 #15 H3 5 1 5 0 108.848 0.012 0.002 0.000 0.115 H4 C7 #15 H5 5 1 5 0 106.903 -1.933 0.002 -0.001 0.115 H5 C7 #15 H4 5 1 5 0 106.903 -1.933 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.9036 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 CL1 #6 18 2 2 12 -0.176 0.000 0.020 S1 C1 CL1 C2 #3 18 2 12 2 0.186 0.000 0.020 C2 C1 CL1 S1 #1 2 2 12 18 -0.218 0.000 0.020 C1 C2 C3 CL2 #7 2 2 2 12 -0.837 0.000 0.020 C1 C2 CL2 C3 #4 2 2 12 2 0.926 0.000 0.020 C3 C2 CL2 C1 #2 2 2 12 2 -0.914 0.000 0.020 C2 C3 C4 CL3 #8 2 2 2 12 -0.842 0.000 0.020 C2 C3 CL3 C4 #5 2 2 12 2 0.920 0.000 0.020 C4 C3 CL3 C2 #3 2 2 12 2 -0.932 0.000 0.020 S1 C4 C3 CL4 #9 18 2 2 12 0.177 0.000 0.020 S1 C4 CL4 C3 #4 18 2 12 2 -0.187 0.000 0.020 C3 C4 CL4 S1 #1 2 2 12 18 0.219 0.000 0.020 N1 C5 O1 O2 #13 48 3 7 6 0.000 0.000 0.130 N1 C5 O2 O1 #12 48 3 6 7 0.000 0.000 0.130 O1 C5 O2 N1 #10 7 3 6 48 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0022 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 C2 #3 C3 18 2 2 2 0 0.993 0.004 0.000 12.000 0.000 S1 C1 #2 C2 #3 CL2 18 2 2 12 0 179.984 0.000 0.000 12.000 0.000 S1 C4 #5 C3 #4 C2 18 2 2 2 0 -0.997 0.004 0.000 12.000 0.000 S1 C4 #5 C3 #4 CL3 18 2 2 12 0 -179.982 0.000 0.000 12.000 0.000 S1 N1 #10 C5 #11 O1 18 48 3 7 0 0.001 0.892 0.000 0.000 0.892 S1 N1 #10 C5 #11 O2 18 48 3 6 0 179.996 0.000 0.000 0.000 0.892 C1 S1 #1 C4 #5 C3 2 18 2 2 0 1.309 0.000 0.000 0.000 0.000 C1 S1 #1 C4 #5 CL4 2 18 2 12 0 -178.491 0.000 0.000 0.000 0.000 C1 S1 #1 N1 #10 C5 2 18 48 3 0 52.131 0.017 0.000 0.000 0.400 C1 C2 #3 C3 #4 C4 2 2 2 2 1 0.003 0.971 0.094 1.621 0.877 C1 C2 #3 C3 #4 CL3 2 2 2 12 1 179.001 0.001 0.000 1.800 0.000 C2 C1 #2 S1 #1 C4 2 2 18 2 0 -1.308 0.000 0.000 0.000 0.000 C2 C1 #2 S1 #1 N1 2 2 18 48 0 -119.745 0.000 0.000 0.000 0.000 C2 C1 #2 S1 #1 O3 2 2 18 32 0 105.274 0.000 0.000 0.000 0.000 C2 C3 #4 C4 #5 CL4 2 2 2 12 0 178.769 0.006 0.000 12.000 0.000 C3 C2 #3 C1 #2 CL1 2 2 2 12 0 -178.774 0.005 0.000 12.000 0.000 C3 C4 #5 S1 #1 N1 2 2 18 48 0 119.743 0.000 0.000 0.000 0.000 C3 C4 #5 S1 #1 O3 2 2 18 32 0 -105.268 0.000 0.000 0.000 0.000 C4 S1 #1 C1 #2 CL1 2 18 2 12 0 178.494 0.000 0.000 0.000 0.000 C4 S1 #1 N1 #10 C5 2 18 48 3 0 -52.128 0.017 0.000 0.000 0.400 C4 C3 #4 C2 #3 CL2 2 2 2 12 1 -179.001 0.001 0.000 1.800 0.000 CL1 C1 #2 S1 #1 N1 12 2 18 48 0 60.056 0.000 0.000 0.000 0.000 CL1 C1 #2 S1 #1 O3 12 2 18 32 0 -74.925 0.000 0.000 0.000 0.000 CL1 C1 #2 C2 #3 CL2 12 2 2 12 0 0.217 0.000 0.000 12.000 0.000 CL2 C2 #3 C3 #4 CL3 12 2 2 12 1 -0.003 0.000 0.000 1.800 0.000 CL3 C3 #4 C4 #5 CL4 12 2 2 12 0 -0.216 0.000 0.000 12.000 0.000 CL4 C4 #5 S1 #1 N1 12 2 18 48 0 -60.057 0.000 0.000 0.000 0.000 CL4 C4 #5 S1 #1 O3 12 2 18 32 0 74.932 0.000 0.000 0.000 0.000 N1 C5 #11 O2 #13 C6 48 3 6 1 0 -179.999 0.000 0.000 5.500 0.000 C5 N1 #10 S1 #1 O3 3 48 18 32 0 179.996 0.000 0.000 0.000 0.400 C5 O2 #13 C6 #14 C7 3 6 1 1 0 -179.996 0.000 -0.547 0.000 0.320 C5 O2 #13 C6 #14 H1 3 6 1 5 0 -60.319 0.428 0.572 0.000 -0.304 C5 O2 #13 C6 #14 H2 3 6 1 5 0 60.320 0.428 0.572 0.000 -0.304 O1 C5 #11 O2 #13 C6 7 3 6 1 0 -0.005 -0.253 0.682 7.184 -0.935 O2 C6 #14 C7 #15 H3 6 1 1 5 0 -179.997 0.000 -0.654 1.072 0.279 O2 C6 #14 C7 #15 H4 6 1 1 5 0 59.122 0.295 -0.654 1.072 0.279 O2 C6 #14 C7 #15 H5 6 1 1 5 0 -59.126 0.295 -0.654 1.072 0.279 H1 C6 #14 C7 #15 H3 5 1 1 5 0 60.250 -0.832 0.284 -1.386 0.314 H1 C6 #14 C7 #15 H4 5 1 1 5 0 -60.631 -0.841 0.284 -1.386 0.314 H1 C6 #14 C7 #15 H5 5 1 1 5 0 -178.879 0.000 0.284 -1.386 0.314 H2 C6 #14 C7 #15 H3 5 1 1 5 0 -60.238 -0.832 0.284 -1.386 0.314 H2 C6 #14 C7 #15 H4 5 1 1 5 0 178.881 0.000 0.284 -1.386 0.314 H2 C6 #14 C7 #15 H5 5 1 1 5 0 60.633 -0.841 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -0.2381 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -105.679 7.697 33.020 -25.323 -112.148 -1.229 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL1 #6 C3 #4 3.987 -0.129 0.221 -0.350 -1.209 4.142 0.136 CL1 #6 C4 #5 4.147 -0.136 0.134 -0.271 -1.022 4.142 0.136 CL2 #7 S1 #1 4.222 -0.254 0.156 -0.410 -10.395 4.044 0.272 CL2 #7 C4 #5 3.941 -0.121 0.257 -0.378 -1.075 4.142 0.136 CL2 #7 CL1 #6 3.404 0.744 2.562 -1.818 1.413 4.089 0.276 CL3 #8 S1 #1 4.222 -0.254 0.156 -0.410 -10.395 4.044 0.272 CL3 #8 C1 #2 3.940 -0.121 0.257 -0.378 -1.075 4.142 0.136 CL3 #8 CL2 #7 3.302 1.392 3.607 -2.215 1.456 4.089 0.276 CL4 #9 C1 #2 4.147 -0.136 0.134 -0.271 -1.022 4.142 0.136 CL4 #9 C2 #3 3.987 -0.129 0.221 -0.350 -1.209 4.142 0.136 CL4 #9 CL3 #8 3.404 0.744 2.562 -1.818 1.413 4.089 0.276 N1 #10 C2 #3 3.678 -0.001 0.297 -0.298 -9.534 4.134 0.070 N1 #10 C3 #4 3.678 -0.001 0.297 -0.298 -9.534 4.134 0.070 N1 #10 CL1 #6 3.507 0.152 0.908 -0.757 9.995 4.080 0.141 N1 #10 CL4 #9 3.507 0.152 0.908 -0.756 9.995 4.080 0.141 C5 #11 C1 #2 3.263 0.425 1.009 -0.584 10.632 4.095 0.067 C5 #11 C2 #3 3.910 -0.061 0.120 -0.181 13.500 4.095 0.067 C5 #11 C3 #4 3.910 -0.061 0.120 -0.181 13.500 4.095 0.067 C5 #11 C4 #5 3.263 0.425 1.009 -0.584 10.632 4.095 0.067 C5 #11 CL1 #6 3.954 -0.135 0.178 -0.313 -13.352 4.038 0.136 C5 #11 CL4 #9 3.954 -0.135 0.178 -0.313 -13.352 4.038 0.136 O1 #12 S1 #1 2.887 1.614 3.118 -1.505 -61.565 3.784 0.130 O1 #12 C1 #2 3.086 0.465 1.036 -0.571 -7.425 3.916 0.061 O1 #12 C2 #3 3.354 0.074 0.407 -0.333 -7.784 3.916 0.061 O1 #12 C3 #4 3.354 0.074 0.407 -0.333 -7.784 3.916 0.061 O1 #12 C4 #5 3.086 0.465 1.036 -0.571 -7.425 3.916 0.061 O1 #12 CL1 #6 3.965 -0.124 0.086 -0.210 6.600 3.845 0.128 O1 #12 CL2 #7 4.517 -0.073 0.016 -0.089 5.802 3.845 0.128 O1 #12 CL3 #8 4.517 -0.073 0.016 -0.089 5.802 3.845 0.128 O1 #12 CL4 #9 3.965 -0.124 0.086 -0.210 6.600 3.845 0.128 O2 #13 S1 #1 3.731 -0.132 0.172 -0.304 -36.073 3.807 0.133 O2 #13 C1 #2 4.520 -0.040 0.010 -0.050 -3.843 3.936 0.063 O2 #13 C4 #5 4.520 -0.040 0.010 -0.050 -3.843 3.936 0.063 C6 #14 N1 #10 3.573 -0.004 0.290 -0.294 -19.623 4.007 0.070 C6 #14 O1 #12 2.656 2.046 3.274 -1.228 -14.687 3.747 0.067 C7 #15 C5 #11 3.639 -0.039 0.197 -0.236 0.000 3.961 0.068 C7 #15 O1 #12 4.149 -0.050 0.018 -0.068 0.000 3.747 0.067 O3 #16 C2 #3 3.360 0.103 0.474 -0.372 -6.647 3.955 0.064 O3 #16 C3 #4 3.360 0.103 0.474 -0.372 -6.647 3.955 0.064 O3 #16 CL1 #6 3.421 0.037 0.656 -0.619 6.530 3.888 0.135 O3 #16 CL4 #9 3.421 0.037 0.656 -0.619 6.529 3.888 0.135 O3 #16 C5 #11 3.868 -0.068 0.059 -0.126 -47.514 3.823 0.068 H1 #17 N1 #10 3.909 -0.024 0.013 -0.038 0.000 3.700 0.027 H1 #17 C5 #11 2.631 0.662 1.105 -0.443 0.000 3.633 0.027 H1 #17 O1 #12 2.634 0.201 0.501 -0.300 0.000 3.280 0.036 H2 #18 N1 #10 3.909 -0.024 0.013 -0.038 0.000 3.700 0.027 H2 #18 C5 #11 2.631 0.662 1.105 -0.443 0.000 3.633 0.027 H2 #18 O1 #12 2.634 0.201 0.501 -0.300 0.000 3.280 0.036 H3 #19 O2 #13 3.347 -0.035 0.032 -0.068 0.000 3.325 0.035 H3 #19 H1 #17 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H3 #19 H2 #18 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H4 #20 C5 #11 3.925 -0.023 0.010 -0.033 0.000 3.633 0.027 H4 #20 O2 #13 2.643 0.234 0.547 -0.313 0.000 3.325 0.035 H4 #20 H1 #17 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H4 #20 H2 #18 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H5 #21 C5 #11 3.925 -0.023 0.010 -0.033 0.000 3.633 0.027 H5 #21 O2 #13 2.643 0.234 0.547 -0.313 0.000 3.325 0.035 H5 #21 H1 #17 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H5 #21 H2 #18 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,6-DIMETHOXY-1,2,4,5-TETRAZINE 981051413 New Structure Name/Conformational Index: FIZJED RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD N2 #2 NPYD C1 #3 CB O1 #4 OC=N C2 #5 CR H1 #6 HC H2 #7 HC H3 #8 HC C1D #9 CB N2D #10 NPYD N1D #11 NPYD O1D #12 OC=N C2D #13 CR H1D #14 HC H2D #15 HC H3D #16 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 N2 #2 38 C1 #3 37 O1 #4 6 C2 #5 1 H1 #6 5 H2 #7 5 H3 #8 5 C1D #9 37 N2D #10 38 N1D #11 38 O1D #12 6 C2D #13 1 H1D #14 5 H2D #15 5 H3D #16 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 O1 #4 0.000 C2 #5 0.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 C1D #9 0.000 N2D #10 0.000 N1D #11 0.000 O1D #12 0.000 C2D #13 0.000 H1D #14 0.000 H2D #15 0.000 H3D #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.310 N2 #2 -0.310 C1 #3 0.703 O1 #4 -0.363 C2 #5 0.280 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 C1D #9 0.703 N2D #10 -0.310 N1D #11 -0.310 O1D #12 -0.363 C2D #13 0.280 H1D #14 0.000 H2D #15 0.000 H3D #16 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 57.67890 Bond Stretching 8.04172 Angle Bending 12.19131 Out-of-Plane Bending 0.00000 Stretch-Bend -7.91852 Bond Torsion Rotatable Bonds 0.00141 Ring Bonds 0.00000 Total Torsion 0.00141 Nonbonded vdW Repulsion 34.13934 vdW Attraction -14.00199 Net vdW 20.13735 Electrostatic 25.22562 RMS gradient = 2.49E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 38 38 0 1.362 1.246 0.116 3.844 5.002 N1 #1 C1 #3 38 37 0 1.348 1.333 0.015 0.095 5.737 N2 #2 C1D #9 38 37 0 1.346 1.333 0.013 0.067 5.737 C1 #3 O1 #4 37 6 0 1.379 1.376 0.003 0.004 5.614 C1 #3 N2D #10 37 38 0 1.346 1.333 0.013 0.067 5.737 O1 #4 C2 #5 6 1 0 1.422 1.418 0.004 0.005 5.047 C2 #5 H1 #6 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #5 H2 #7 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #5 H3 #8 1 5 0 1.094 1.093 0.001 0.001 4.766 C1D #9 N1D #11 37 38 0 1.348 1.333 0.015 0.095 5.737 C1D #9 O1D #12 37 6 0 1.379 1.376 0.003 0.004 5.614 N2D #10 N1D #11 38 38 0 1.362 1.246 0.116 3.844 5.002 O1D #12 C2D #13 6 1 0 1.422 1.418 0.004 0.005 5.047 C2D #13 H1D #14 1 5 0 1.096 1.093 0.003 0.002 4.766 C2D #13 H2D #15 1 5 0 1.096 1.093 0.003 0.002 4.766 C2D #13 H3D #16 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 8.0417 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C1 38 38 37 0 118.503 112.016 6.487 1.135 1.289 N1 N2 #2 C1D 38 38 37 0 118.439 112.016 6.423 1.114 1.289 N1 C1 #3 O1 38 37 6 0 121.062 115.886 5.176 0.750 1.324 N1 C1 #3 N2D 38 37 38 0 123.058 128.938 -5.880 0.572 0.725 O1 C1 #3 N2D 6 37 38 0 115.880 115.886 -0.006 0.000 1.324 C1 O1 #4 C2 37 6 1 0 112.815 102.846 9.969 2.179 1.075 O1 C2 #5 H1 6 1 5 0 111.296 108.577 2.719 0.124 0.781 O1 C2 #5 H2 6 1 5 0 111.296 108.577 2.719 0.124 0.781 O1 C2 #5 H3 6 1 5 0 107.763 108.577 -0.814 0.011 0.781 H1 C2 #5 H2 5 1 5 0 111.022 108.836 2.186 0.053 0.516 H1 C2 #5 H3 5 1 5 0 107.633 108.836 -1.203 0.017 0.516 H2 C2 #5 H3 5 1 5 0 107.633 108.836 -1.203 0.017 0.516 N2 C1D #9 N1D 38 37 38 0 123.058 128.938 -5.880 0.572 0.725 N2 C1D #9 O1D 38 37 6 0 115.880 115.886 -0.006 0.000 1.324 N1D C1D #9 O1D 38 37 6 0 121.062 115.886 5.176 0.750 1.324 C1 N2D #10 N1D 37 38 38 0 118.439 112.016 6.423 1.114 1.289 C1D N1D #11 N2D 37 38 38 0 118.503 112.016 6.487 1.135 1.289 C1D O1D #12 C2D 37 6 1 0 112.815 102.846 9.969 2.179 1.075 O1D C2D #13 H1D 6 1 5 0 111.296 108.577 2.719 0.124 0.781 O1D C2D #13 H2D 6 1 5 0 111.296 108.577 2.719 0.124 0.781 O1D C2D #13 H3D 6 1 5 0 107.763 108.577 -0.814 0.011 0.781 H1D C2D #13 H2D 5 1 5 0 111.022 108.836 2.186 0.053 0.516 H1D C2D #13 H3D 5 1 5 0 107.633 108.836 -1.203 0.017 0.516 H2D C2D #13 H3D 5 1 5 0 107.633 108.836 -1.203 0.017 0.516 TOTAL ANGLE STRAIN ENERGY = 12.1913 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C1 38 38 37 0 118.503 6.487 0.116 -2.128 -1.130 C1 N1 #1 N2 37 38 38 0 118.503 6.487 0.015 -0.041 -0.164 N1 N2 #2 C1D 38 38 37 0 118.439 6.423 0.116 -2.107 -1.130 C1D N2 #2 N1 37 38 38 0 118.439 6.423 0.013 -0.034 -0.164 N1 C1 #3 O1 38 37 6 0 121.062 5.176 0.015 0.060 0.300 O1 C1 #3 N1 6 37 38 0 121.062 5.176 0.003 0.012 0.300 N1 C1 #3 N2D 38 37 38 0 123.058 -5.880 0.015 0.118 -0.516 N2D C1 #3 N1 38 37 38 0 123.058 -5.880 0.013 0.099 -0.516 O1 C1 #3 N2D 6 37 38 0 115.880 -0.006 0.003 0.000 0.300 N2D C1 #3 O1 38 37 6 0 115.880 -0.006 0.013 0.000 0.300 C1 O1 #4 C2 37 6 1 0 112.815 9.969 0.003 0.028 0.375 C2 O1 #4 C1 1 6 37 0 112.815 9.969 0.004 0.015 0.163 O1 C2 #5 H1 6 1 5 0 111.296 2.719 0.004 0.011 0.436 H1 C2 #5 O1 5 1 6 0 111.296 2.719 0.003 0.000 0.013 O1 C2 #5 H2 6 1 5 0 111.296 2.719 0.004 0.011 0.436 H2 C2 #5 O1 5 1 6 0 111.296 2.719 0.003 0.000 0.013 O1 C2 #5 H3 6 1 5 0 107.763 -0.814 0.004 -0.003 0.436 H3 C2 #5 O1 5 1 6 0 107.763 -0.814 0.001 0.000 0.013 H1 C2 #5 H2 5 1 5 0 111.022 2.186 0.003 0.002 0.115 H2 C2 #5 H1 5 1 5 0 111.022 2.186 0.003 0.002 0.115 H1 C2 #5 H3 5 1 5 0 107.633 -1.203 0.003 -0.001 0.115 H3 C2 #5 H1 5 1 5 0 107.633 -1.203 0.001 0.000 0.115 H2 C2 #5 H3 5 1 5 0 107.633 -1.203 0.003 -0.001 0.115 H3 C2 #5 H2 5 1 5 0 107.633 -1.203 0.001 0.000 0.115 N2 C1D #9 N1D 38 37 38 0 123.058 -5.880 0.013 0.099 -0.516 N1D C1D #9 N2 38 37 38 0 123.058 -5.880 0.015 0.118 -0.516 N2 C1D #9 O1D 38 37 6 0 115.880 -0.006 0.013 0.000 0.300 O1D C1D #9 N2 6 37 38 0 115.880 -0.006 0.003 0.000 0.300 N1D C1D #9 O1D 38 37 6 0 121.062 5.176 0.015 0.060 0.300 O1D C1D #9 N1D 6 37 38 0 121.062 5.176 0.003 0.012 0.300 C1 N2D #10 N1D 37 38 38 0 118.439 6.423 0.013 -0.034 -0.164 N1D N2D #10 C1 38 38 37 0 118.439 6.423 0.116 -2.107 -1.130 C1D N1D #11 N2D 37 38 38 0 118.503 6.487 0.015 -0.041 -0.164 N2D N1D #11 C1D 38 38 37 0 118.503 6.487 0.116 -2.128 -1.130 C1D O1D #12 C2D 37 6 1 0 112.815 9.969 0.003 0.028 0.375 C2D O1D #12 C1D 1 6 37 0 112.815 9.969 0.004 0.015 0.163 O1D C2D #13 H1D 6 1 5 0 111.296 2.719 0.004 0.011 0.436 H1D C2D #13 O1D 5 1 6 0 111.296 2.719 0.003 0.000 0.013 O1D C2D #13 H2D 6 1 5 0 111.296 2.719 0.004 0.011 0.436 H2D C2D #13 O1D 5 1 6 0 111.296 2.719 0.003 0.000 0.013 O1D C2D #13 H3D 6 1 5 0 107.763 -0.814 0.004 -0.003 0.436 H3D C2D #13 O1D 5 1 6 0 107.763 -0.814 0.001 0.000 0.013 H1D C2D #13 H2D 5 1 5 0 111.022 2.186 0.003 0.002 0.115 H2D C2D #13 H1D 5 1 5 0 111.022 2.186 0.003 0.002 0.115 H1D C2D #13 H3D 5 1 5 0 107.633 -1.203 0.003 -0.001 0.115 H3D C2D #13 H1D 5 1 5 0 107.633 -1.203 0.001 0.000 0.115 H2D C2D #13 H3D 5 1 5 0 107.633 -1.203 0.003 -0.001 0.115 H3D C2D #13 H2D 5 1 5 0 107.633 -1.203 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -7.9185 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 O1 N2D #10 38 37 6 38 0.000 0.000 0.035 N1 C1 N2D O1 #4 38 37 38 6 0.000 0.000 0.035 O1 C1 N2D N1 #1 6 37 38 38 0.000 0.000 0.035 N2 C1D N1D O1D #12 38 37 38 6 0.000 0.000 0.035 N2 C1D O1D N1D #11 38 37 6 38 0.000 0.000 0.035 N1D C1D O1D N2 #2 38 37 6 38 0.000 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1D #9 N1D 38 38 37 38 0 0.003 0.000 0.000 7.000 0.000 N1 N2 #2 C1D #9 O1D 38 38 37 6 0 180.000 0.000 0.000 7.000 0.000 N1 C1 #3 O1 #4 C2 38 37 6 1 0 0.001 0.000 0.000 3.200 0.000 N1 C1 #3 N2D #10 N1D 38 37 38 38 0 -0.003 0.000 0.000 7.000 0.000 N2 N1 #1 C1 #3 O1 38 38 37 6 0 179.999 0.000 0.000 7.000 0.000 N2 N1 #1 C1 #3 N2D 38 38 37 38 0 0.003 0.000 0.000 7.000 0.000 N2 C1D #9 N1D #11 N2D 38 37 38 38 0 -0.003 0.000 0.000 7.000 0.000 N2 C1D #9 O1D #12 C2D 38 37 6 1 0 -179.998 0.000 0.000 3.200 0.000 C1 N1 #1 N2 #2 C1D 37 38 38 37 0 -0.003 0.000 0.000 7.000 0.000 C1 O1 #4 C2 #5 H1 37 6 1 5 0 -62.208 0.000 0.000 0.000 0.106 C1 O1 #4 C2 #5 H2 37 6 1 5 0 62.207 0.000 0.000 0.000 0.106 C1 O1 #4 C2 #5 H3 37 6 1 5 0 179.999 0.000 0.000 0.000 0.106 C1 N2D #10 N1D #11 C1D 37 38 38 37 0 0.003 0.000 0.000 7.000 0.000 O1 C1 #3 N2D #10 N1D 6 37 38 38 0 -180.000 0.000 0.000 7.000 0.000 C2 O1 #4 C1 #3 N2D 1 6 37 38 0 179.998 0.000 0.000 3.200 0.000 C1D O1D #12 C2D #13 H1D 37 6 1 5 0 62.208 0.000 0.000 0.000 0.106 C1D O1D #12 C2D #13 H2D 37 6 1 5 0 -62.207 0.000 0.000 0.000 0.106 C1D O1D #12 C2D #13 H3D 37 6 1 5 0 -179.999 0.000 0.000 0.000 0.106 N2D N1D #11 C1D #9 O1D 38 38 37 6 0 -179.999 0.000 0.000 7.000 0.000 N1D C1D #9 O1D #12 C2D 38 37 6 1 0 -0.001 0.000 0.000 3.200 0.000 TOTAL TORSION STRAIN ENERGY = 0.0014 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 45.364 20.137 34.139 -14.002 25.226 0.001 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 N2 #2 3.605 -0.073 0.086 -0.159 7.657 3.652 0.073 C2 #5 N1 #1 2.631 3.082 4.670 -1.588 -8.065 3.843 0.069 C2 #5 N2 #2 3.992 -0.065 0.042 -0.107 -7.131 3.843 0.069 H1 #6 N1 #1 2.607 0.449 0.841 -0.392 0.000 3.450 0.032 H1 #6 C1 #3 2.644 0.909 1.414 -0.505 0.000 3.793 0.025 H2 #7 N1 #1 2.607 0.449 0.841 -0.392 0.000 3.450 0.032 H2 #7 C1 #3 2.644 0.909 1.414 -0.505 0.000 3.793 0.025 H3 #8 N1 #1 3.717 -0.027 0.012 -0.039 0.000 3.450 0.032 H3 #8 C1 #3 3.255 0.028 0.161 -0.133 0.000 3.793 0.025 C1D #9 C1 #3 2.646 6.551 9.167 -2.617 45.590 4.193 0.068 C1D #9 O1 #4 4.024 -0.061 0.047 -0.108 -20.757 3.936 0.063 N2D #10 N2 #2 2.733 1.534 2.622 -1.088 8.599 3.735 0.072 N2D #10 C2 #5 3.563 -0.047 0.178 -0.225 -5.983 3.843 0.069 N1D #11 N1 #1 2.731 1.552 2.646 -1.094 8.607 3.735 0.072 N1D #11 O1 #4 3.561 -0.072 0.101 -0.172 7.750 3.652 0.073 O1D #12 N1 #1 3.561 -0.072 0.101 -0.172 7.750 3.652 0.073 O1D #12 C1 #3 4.024 -0.061 0.047 -0.108 -20.757 3.936 0.063 O1D #12 N2D #10 3.605 -0.073 0.086 -0.159 7.657 3.652 0.073 C2D #13 N2 #2 3.563 -0.047 0.178 -0.225 -5.983 3.843 0.069 C2D #13 N2D #10 3.992 -0.065 0.042 -0.107 -7.131 3.843 0.069 C2D #13 N1D #11 2.631 3.082 4.670 -1.588 -8.065 3.843 0.069 H1D #14 C1D #9 2.644 0.909 1.414 -0.505 0.000 3.793 0.025 H1D #14 N1D #11 2.607 0.449 0.841 -0.392 0.000 3.450 0.032 H2D #15 C1D #9 2.644 0.909 1.414 -0.505 0.000 3.793 0.025 H2D #15 N1D #11 2.607 0.449 0.841 -0.392 0.000 3.450 0.032 H3D #16 C1D #9 3.255 0.028 0.161 -0.133 0.000 3.793 0.025 H3D #16 N1D #11 3.717 -0.027 0.012 -0.039 0.000 3.450 0.032 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-AMINOCYCLOPROPANECARBOXYLIC ACID HEMIHYDRATE 981051413 New Structure Name/Conformational Index: FOBJUB01 RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2CM O2 #2 O2CM N1 #3 NR+ C1 #4 CO2M C2 #5 CR3R C3 #6 CR3R C4 #7 CR3R H1 #8 HNR+ H2 #9 HNR+ H3 #10 HNR+ H4 #11 HC H5 #12 HC H6 #13 HC H7 #14 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 N1 #3 34 C1 #4 41 C2 #5 22 C3 #6 22 C4 #7 22 H1 #8 36 H2 #9 36 H3 #10 36 H4 #11 5 H5 #12 5 H6 #13 5 H7 #14 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 -0.500 O2 #2 -0.500 N1 #3 1.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.900 O2 #2 -0.900 N1 #3 -0.746 C1 #4 0.947 C2 #5 0.249 C3 #6 -0.200 C4 #7 -0.200 H1 #8 0.450 H2 #9 0.450 H3 #10 0.450 H4 #11 0.100 H5 #12 0.100 H6 #13 0.100 H7 #14 0.100 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -5.71682 Bond Stretching 1.71130 Angle Bending 7.37634 Out-of-Plane Bending 0.00000 Stretch-Bend -0.90565 Bond Torsion Rotatable Bonds 1.30239 Ring Bonds 4.93377 Total Torsion 6.23616 Nonbonded vdW Repulsion 17.52854 vdW Attraction -8.75644 Net vdW 8.77210 Electrostatic -28.90707 RMS gradient = 2.63E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #4 32 41 0 1.278 1.261 0.017 0.198 9.756 O2 #2 C1 #4 32 41 0 1.259 1.261 -0.002 0.002 9.756 N1 #3 C2 #5 34 22 0 1.489 1.464 0.025 0.182 4.103 N1 #3 H1 #8 34 36 0 1.018 1.028 -0.010 0.046 6.163 N1 #3 H2 #9 34 36 0 1.057 1.028 0.029 0.354 6.163 N1 #3 H3 #10 34 36 0 1.018 1.028 -0.010 0.047 6.163 C1 #4 C2 #5 41 22 0 1.491 1.441 0.050 0.840 5.071 C2 #5 C3 #6 22 22 0 1.504 1.499 0.005 0.007 3.969 C2 #5 C4 #7 22 22 0 1.504 1.499 0.005 0.007 3.969 C3 #6 C4 #7 22 22 0 1.504 1.499 0.005 0.008 3.969 C3 #6 H4 #11 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #6 H5 #12 22 5 0 1.087 1.082 0.005 0.010 5.191 C4 #7 H6 #13 22 5 0 1.082 1.082 0.000 0.000 5.191 C4 #7 H7 #14 22 5 0 1.087 1.082 0.005 0.010 5.191 TOTAL BOND STRAIN ENERGY = 1.7113 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #3 H1 22 34 36 0 112.765 110.000 2.765 0.114 0.694 C2 N1 #3 H2 22 34 36 0 100.404 110.000 -9.596 1.495 0.694 C2 N1 #3 H3 22 34 36 0 112.766 110.000 2.766 0.114 0.694 H1 N1 #3 H2 36 34 36 0 107.019 107.787 -0.768 0.008 0.578 H1 N1 #3 H3 36 34 36 0 115.387 107.787 7.600 0.693 0.578 H2 N1 #3 H3 36 34 36 0 107.020 107.787 -0.767 0.007 0.578 O1 C1 #4 O2 32 41 32 0 127.902 130.600 -2.698 0.192 1.181 O1 C1 #4 C2 32 41 22 0 110.964 122.748 -11.784 3.555 1.079 O2 C1 #4 C2 32 41 22 0 121.135 122.748 -1.613 0.062 1.079 N1 C2 #5 C1 34 22 41 0 111.153 116.095 -4.942 0.558 1.008 N1 C2 #5 C3 34 22 22 0 117.232 116.415 0.817 0.014 0.983 N1 C2 #5 C4 34 22 22 0 117.231 116.415 0.816 0.014 0.983 C1 C2 #5 C3 41 22 22 0 121.366 118.045 3.321 0.209 0.886 C1 C2 #5 C4 41 22 22 0 121.367 118.045 3.322 0.209 0.886 C3 C2 #5 C4 22 22 22 3 60.018 60.000 0.018 0.000 0.171 C2 C3 #6 C4 22 22 22 3 59.989 60.000 -0.011 0.000 0.171 C2 C3 #6 H4 22 22 5 0 119.911 117.875 2.036 0.052 0.583 C2 C3 #6 H5 22 22 5 0 117.506 117.875 -0.369 0.002 0.583 C4 C3 #6 H4 22 22 5 0 118.038 117.875 0.163 0.000 0.583 C4 C3 #6 H5 22 22 5 0 117.279 117.875 -0.596 0.005 0.583 H4 C3 #6 H5 5 22 5 0 113.874 114.938 -1.064 0.006 0.242 C2 C4 #7 C3 22 22 22 3 59.992 60.000 -0.008 0.000 0.171 C2 C4 #7 H6 22 22 5 0 119.915 117.875 2.041 0.052 0.583 C2 C4 #7 H7 22 22 5 0 117.507 117.875 -0.368 0.002 0.583 C3 C4 #7 H6 22 22 5 0 118.035 117.875 0.160 0.000 0.583 C3 C4 #7 H7 22 22 5 0 117.273 117.875 -0.602 0.005 0.583 H6 C4 #7 H7 5 22 5 0 113.875 114.938 -1.063 0.006 0.242 TOTAL ANGLE STRAIN ENERGY = 7.3763 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #3 H1 22 34 36 0 112.765 2.765 0.025 0.053 0.300 H1 N1 #3 C2 36 34 22 0 112.765 2.765 -0.010 -0.007 0.100 C2 N1 #3 H2 22 34 36 0 100.404 -9.596 0.025 -0.184 0.300 H2 N1 #3 C2 36 34 22 0 100.404 -9.596 0.029 -0.070 0.100 C2 N1 #3 H3 22 34 36 0 112.766 2.766 0.025 0.053 0.300 H3 N1 #3 C2 36 34 22 0 112.766 2.766 -0.010 -0.007 0.100 H1 N1 #3 H2 36 34 36 0 107.019 -0.768 -0.010 0.002 0.087 H2 N1 #3 H1 36 34 36 0 107.019 -0.768 0.029 -0.005 0.087 H1 N1 #3 H3 36 34 36 0 115.387 7.600 -0.010 -0.017 0.087 H3 N1 #3 H1 36 34 36 0 115.387 7.600 -0.010 -0.017 0.087 H2 N1 #3 H3 36 34 36 0 107.020 -0.767 0.029 -0.005 0.087 H3 N1 #3 H2 36 34 36 0 107.020 -0.767 -0.010 0.002 0.087 O1 C1 #4 O2 32 41 32 0 127.902 -2.698 0.017 -0.076 0.652 O2 C1 #4 O1 32 41 32 0 127.902 -2.698 -0.002 0.007 0.652 O1 C1 #4 C2 32 41 22 0 110.964 -11.784 0.017 -0.152 0.300 C2 C1 #4 O1 22 41 32 0 110.964 -11.784 0.050 -0.448 0.300 O2 C1 #4 C2 32 41 22 0 121.135 -1.613 -0.002 0.002 0.300 C2 C1 #4 O2 22 41 32 0 121.135 -1.613 0.050 -0.061 0.300 N1 C2 #5 C1 34 22 41 0 111.153 -4.942 0.025 -0.095 0.300 C1 C2 #5 N1 41 22 34 0 111.153 -4.942 0.050 -0.188 0.300 N1 C2 #5 C3 34 22 22 0 117.232 0.817 0.025 0.016 0.300 C3 C2 #5 N1 22 22 34 0 117.232 0.817 0.005 0.003 0.300 N1 C2 #5 C4 34 22 22 0 117.231 0.816 0.025 0.016 0.300 C4 C2 #5 N1 22 22 34 0 117.231 0.816 0.005 0.003 0.300 C1 C2 #5 C3 41 22 22 0 121.366 3.321 0.050 0.126 0.300 C3 C2 #5 C1 22 22 41 0 121.366 3.321 0.005 0.013 0.300 C1 C2 #5 C4 41 22 22 0 121.367 3.322 0.050 0.126 0.300 C4 C2 #5 C1 22 22 41 0 121.367 3.322 0.005 0.012 0.300 C2 C3 #6 H4 22 22 5 0 119.911 2.036 0.005 0.003 0.108 H4 C3 #6 C2 5 22 22 0 119.911 2.036 0.000 0.000 0.181 C2 C3 #6 H5 22 22 5 0 117.506 -0.369 0.005 -0.001 0.108 H5 C3 #6 C2 5 22 22 0 117.506 -0.369 0.005 -0.001 0.181 C4 C3 #6 H4 22 22 5 0 118.038 0.163 0.005 0.000 0.108 H4 C3 #6 C4 5 22 22 0 118.038 0.163 0.000 0.000 0.181 C4 C3 #6 H5 22 22 5 0 117.279 -0.596 0.005 -0.001 0.108 H5 C3 #6 C4 5 22 22 0 117.279 -0.596 0.005 -0.001 0.181 H4 C3 #6 H5 5 22 5 0 113.874 -1.064 0.000 0.000 0.254 H5 C3 #6 H4 5 22 5 0 113.874 -1.064 0.005 -0.003 0.254 C2 C4 #7 H6 22 22 5 0 119.915 2.041 0.005 0.003 0.108 H6 C4 #7 C2 5 22 22 0 119.915 2.041 0.000 0.000 0.181 C2 C4 #7 H7 22 22 5 0 117.507 -0.368 0.005 0.000 0.108 H7 C4 #7 C2 5 22 22 0 117.507 -0.368 0.005 -0.001 0.181 C3 C4 #7 H6 22 22 5 0 118.035 0.160 0.005 0.000 0.108 H6 C4 #7 C3 5 22 22 0 118.035 0.160 0.000 0.000 0.181 C3 C4 #7 H7 22 22 5 0 117.273 -0.602 0.005 -0.001 0.108 H7 C4 #7 C3 5 22 22 0 117.273 -0.602 0.005 -0.001 0.181 H6 C4 #7 H7 5 22 5 0 113.875 -1.063 0.000 0.000 0.254 H7 C4 #7 H6 5 22 5 0 113.875 -1.063 0.005 -0.003 0.254 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9056 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 C2 #5 32 41 32 22 0.000 0.000 0.180 O1 C1 C2 O2 #2 32 41 22 32 0.000 0.000 0.180 O2 C1 C2 O1 #1 32 41 22 32 0.000 0.000 0.180 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #4 C2 #5 N1 32 41 22 34 0 0.000 0.000 0.000 0.000 0.000 O1 C1 #4 C2 #5 C3 32 41 22 22 0 144.145 0.000 0.000 0.000 0.000 O1 C1 #4 C2 #5 C4 32 41 22 22 0 -144.144 0.000 0.000 0.000 0.000 O2 C1 #4 C2 #5 N1 32 41 22 34 0 -180.000 0.000 0.000 0.000 0.000 O2 C1 #4 C2 #5 C3 32 41 22 22 0 -35.855 0.000 0.000 0.000 0.000 O2 C1 #4 C2 #5 C4 32 41 22 22 0 35.855 0.000 0.000 0.000 0.000 N1 C2 #5 C3 #6 C4 34 22 22 22 0 -107.291 0.211 0.000 0.000 0.236 N1 C2 #5 C3 #6 H4 34 22 22 5 0 -0.195 0.236 0.000 0.000 0.236 N1 C2 #5 C3 #6 H5 34 22 22 5 0 145.492 0.146 0.000 0.000 0.236 N1 C2 #5 C4 #7 C3 34 22 22 22 0 107.292 0.211 0.000 0.000 0.236 N1 C2 #5 C4 #7 H6 34 22 22 5 0 0.201 0.236 0.000 0.000 0.236 N1 C2 #5 C4 #7 H7 34 22 22 5 0 -145.498 0.146 0.000 0.000 0.236 C1 C2 #5 N1 #3 H1 41 22 34 36 0 -113.564 0.192 0.000 0.000 0.198 C1 C2 #5 N1 #3 H2 41 22 34 36 0 -0.001 0.198 0.000 0.000 0.198 C1 C2 #5 N1 #3 H3 41 22 34 36 0 113.565 0.192 0.000 0.000 0.198 C1 C2 #5 C3 #6 C4 41 22 22 22 0 110.616 0.222 0.000 0.000 0.236 C1 C2 #5 C3 #6 H4 41 22 22 5 0 -142.289 0.164 0.000 0.000 0.236 C1 C2 #5 C3 #6 H5 41 22 22 5 0 3.399 0.234 0.000 0.000 0.236 C1 C2 #5 C4 #7 C3 41 22 22 22 0 -110.614 0.222 0.000 0.000 0.236 C1 C2 #5 C4 #7 H6 41 22 22 5 0 142.295 0.164 0.000 0.000 0.236 C1 C2 #5 C4 #7 H7 41 22 22 5 0 -3.404 0.234 0.000 0.000 0.236 C2 C3 #6 C4 #7 H6 22 22 22 5 0 110.179 0.221 0.000 0.000 0.236 C2 C3 #6 C4 #7 H7 22 22 22 5 0 -107.597 0.212 0.000 0.000 0.236 C2 C4 #7 C3 #6 H4 22 22 22 5 0 -110.171 0.221 0.000 0.000 0.236 C2 C4 #7 C3 #6 H5 22 22 22 5 0 107.591 0.212 0.000 0.000 0.236 C3 C2 #5 N1 #3 H1 22 22 34 36 0 100.664 0.151 0.000 0.000 0.198 C3 C2 #5 N1 #3 H2 22 22 34 36 0 -145.772 0.121 0.000 0.000 0.198 C3 C2 #5 N1 #3 H3 22 22 34 36 0 -32.207 0.088 0.000 0.000 0.198 C3 C2 #5 C4 #7 H6 22 22 22 5 0 -107.091 0.210 0.000 0.000 0.236 C3 C2 #5 C4 #7 H7 22 22 22 5 0 107.210 0.211 0.000 0.000 0.236 C4 C2 #5 N1 #3 H1 22 22 34 36 0 32.209 0.088 0.000 0.000 0.198 C4 C2 #5 N1 #3 H2 22 22 34 36 0 145.772 0.121 0.000 0.000 0.198 C4 C2 #5 N1 #3 H3 22 22 34 36 0 -100.662 0.151 0.000 0.000 0.198 C4 C2 #5 C3 #6 H4 22 22 22 5 0 107.095 0.210 0.000 0.000 0.236 C4 C2 #5 C3 #6 H5 22 22 22 5 0 -107.217 0.211 0.000 0.000 0.236 H4 C3 #6 C4 #7 H6 5 22 22 5 0 0.007 0.236 0.000 0.000 0.236 H4 C3 #6 C4 #7 H7 5 22 22 5 0 142.232 0.165 0.000 0.000 0.236 H5 C3 #6 C4 #7 H6 5 22 22 5 0 -142.230 0.165 0.000 0.000 0.236 H5 C3 #6 C4 #7 H7 5 22 22 5 0 -0.006 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 6.2362 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -18.833 8.772 17.529 -8.756 -28.907 1.302 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O1 #1 2.494 4.495 6.551 -2.056 65.733 3.767 0.072 N1 #3 O2 #2 3.643 -0.069 0.110 -0.180 45.283 3.767 0.072 C3 #6 O1 #1 3.608 -0.058 0.142 -0.199 12.254 3.823 0.068 C3 #6 O2 #2 3.021 0.498 1.128 -0.629 14.599 3.823 0.068 C4 #7 O1 #1 3.608 -0.058 0.142 -0.199 12.254 3.823 0.068 C4 #7 O2 #2 3.021 0.498 1.128 -0.629 14.599 3.823 0.068 H1 #8 C1 #4 3.118 -0.028 0.067 -0.095 33.500 3.299 0.033 H1 #8 C3 #6 3.122 -0.028 0.066 -0.094 -7.066 3.299 0.033 H1 #8 C4 #7 2.675 0.152 0.407 -0.255 -8.224 3.299 0.033 H2 #9 O1 #1 1.753 0.630 0.993 -0.364 -74.576 2.494 0.019 H2 #9 C1 #4 2.246 1.548 2.329 -0.781 46.222 3.299 0.033 H2 #9 C3 #6 3.283 -0.033 0.035 -0.068 -6.725 3.299 0.033 H2 #9 C4 #7 3.283 -0.033 0.035 -0.068 -6.725 3.299 0.033 H3 #10 C1 #4 3.118 -0.028 0.067 -0.095 33.500 3.299 0.033 H3 #10 C3 #6 2.676 0.152 0.407 -0.255 -8.224 3.299 0.033 H3 #10 C4 #7 3.122 -0.028 0.066 -0.094 -7.067 3.299 0.033 H4 #11 N1 #3 2.752 0.308 0.625 -0.317 -6.630 3.563 0.030 H4 #11 C1 #4 3.513 -0.026 0.042 -0.068 6.620 3.633 0.027 H4 #11 H3 #10 2.510 -0.005 0.080 -0.085 5.837 2.792 0.021 H5 #12 O2 #2 2.778 0.114 0.355 -0.241 -10.567 3.368 0.034 H5 #12 N1 #3 3.466 -0.029 0.042 -0.071 -5.284 3.563 0.030 H5 #12 C1 #4 2.800 0.294 0.590 -0.297 8.275 3.633 0.027 H6 #13 N1 #3 2.752 0.308 0.625 -0.317 -6.630 3.563 0.030 H6 #13 C1 #4 3.513 -0.026 0.042 -0.068 6.620 3.633 0.027 H6 #13 H1 #8 2.510 -0.005 0.080 -0.085 5.837 2.792 0.021 H6 #13 H4 #11 2.521 0.035 0.160 -0.125 0.969 2.970 0.022 H6 #13 H5 #12 3.100 -0.020 0.012 -0.033 0.791 2.970 0.022 H7 #14 O2 #2 2.778 0.114 0.355 -0.241 -10.567 3.368 0.034 H7 #14 N1 #3 3.466 -0.029 0.042 -0.071 -5.284 3.563 0.030 H7 #14 C1 #4 2.800 0.294 0.590 -0.297 8.275 3.633 0.027 H7 #14 H4 #11 3.100 -0.020 0.012 -0.033 0.791 2.970 0.022 H7 #14 H5 #12 2.501 0.044 0.176 -0.132 0.976 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-ACETYL-2,4-METHANOPROLINE-N'-METHYLAMIDE PEPSEQ A=1 PRO* 981051413 New Structure Name/Conformational Index: FODTUN RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 4 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 C=ON O1 #3 O=CN N1 #4 NC=O C3 #5 CR4R C4 #6 CR4R C5 #7 CR4R C6 #8 CR4R C7 #9 CR C8 #10 C=ON O2 #11 O=CN N2 #12 NC=O C9 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HNCO H12 #25 HC H13 #26 HC H14 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 3 O1 #3 7 N1 #4 10 C3 #5 20 C4 #6 20 C5 #7 20 C6 #8 20 C7 #9 1 C8 #10 3 O2 #11 7 N2 #12 10 C9 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 28 H12 #25 5 H13 #26 5 H14 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 O1 #3 0.000 N1 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 O2 #11 0.000 N2 #12 0.000 C9 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.061 C2 #2 0.569 O1 #3 -0.570 N1 #4 -0.585 C3 #5 0.278 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.300 C8 #10 0.577 O2 #11 -0.570 N2 #12 -0.730 C9 #13 0.300 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.370 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 7.86520 Bond Stretching 4.48811 Angle Bending 28.99614 Out-of-Plane Bending -1.84768 Stretch-Bend -4.75720 Bond Torsion Rotatable Bonds 4.24913 Ring Bonds 1.56258 Total Torsion 5.81170 Nonbonded vdW Repulsion 37.41009 vdW Attraction -23.36091 Net vdW 14.04918 Electrostatic -38.87505 RMS gradient = 3.37E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 3 0 1.508 1.492 0.016 0.077 4.190 C1 #1 H1 #14 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #1 H2 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #1 H3 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #2 O1 #3 3 7 0 1.229 1.222 0.007 0.044 12.950 C2 #2 N1 #4 3 10 0 1.376 1.369 0.007 0.021 5.829 N1 #4 C3 #5 10 20 0 1.510 1.456 0.054 0.805 4.240 N1 #4 C7 #9 10 1 0 1.467 1.436 0.031 0.308 4.664 C3 #5 C4 #6 20 20 0 1.577 1.526 0.051 0.630 3.663 C3 #5 C5 #7 20 20 0 1.595 1.526 0.069 1.096 3.663 C3 #5 C8 #10 20 3 0 1.561 1.530 0.031 0.211 3.298 C4 #6 C6 #8 20 20 0 1.573 1.526 0.047 0.526 3.663 C4 #6 H4 #17 20 5 0 1.094 1.093 0.001 0.001 4.852 C4 #6 H5 #18 20 5 0 1.096 1.093 0.003 0.003 4.852 C5 #7 C6 #8 20 20 0 1.557 1.526 0.031 0.240 3.663 C5 #7 H6 #19 20 5 0 1.096 1.093 0.003 0.004 4.852 C5 #7 H7 #20 20 5 0 1.095 1.093 0.002 0.001 4.852 C6 #8 C7 #9 20 1 0 1.532 1.504 0.028 0.251 4.650 C6 #8 H8 #21 20 5 0 1.089 1.093 -0.004 0.005 4.852 C7 #9 H9 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #9 H10 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #10 O2 #11 3 7 0 1.236 1.222 0.014 0.176 12.950 C8 #10 N2 #12 3 10 0 1.382 1.369 0.013 0.066 5.829 N2 #12 C9 #13 10 1 0 1.440 1.436 0.004 0.005 4.664 N2 #12 H11 #24 10 28 0 1.021 1.015 0.006 0.020 6.663 C9 #13 H12 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766 C9 #13 H13 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #13 H14 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 4.4881 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 H1 3 1 5 0 109.149 108.385 0.764 0.008 0.650 C2 C1 #1 H2 3 1 5 0 109.651 108.385 1.266 0.023 0.650 C2 C1 #1 H3 3 1 5 0 111.051 108.385 2.666 0.099 0.650 H1 C1 #1 H2 5 1 5 0 109.163 108.836 0.327 0.001 0.516 H1 C1 #1 H3 5 1 5 0 107.727 108.836 -1.109 0.014 0.516 H2 C1 #1 H3 5 1 5 0 110.053 108.836 1.217 0.017 0.516 C1 C2 #2 O1 1 3 7 0 120.731 124.410 -3.679 0.286 0.938 C1 C2 #2 N1 1 3 10 0 115.812 112.735 3.077 0.200 0.984 O1 C2 #2 N1 7 3 10 0 123.448 127.152 -3.704 0.280 0.907 C2 N1 #4 C3 3 10 20 0 126.935 122.540 4.395 0.384 0.936 C2 N1 #4 C7 3 10 1 0 123.319 119.600 3.719 0.242 0.821 C3 N1 #4 C7 20 10 1 0 103.860 119.679 -15.819 5.848 0.960 N1 C3 #5 C4 10 20 20 0 103.610 113.170 -9.560 2.206 1.032 N1 C3 #5 C5 10 20 20 0 102.891 113.170 -10.279 2.562 1.032 N1 C3 #5 C8 10 20 3 0 123.470 113.988 9.482 1.870 1.016 C4 C3 #5 C5 20 20 20 4 82.381 90.294 -7.913 1.665 1.149 C4 C3 #5 C8 20 20 3 0 120.372 118.273 2.099 0.081 0.849 C5 C3 #5 C8 20 20 3 0 115.730 118.273 -2.543 0.123 0.849 C3 C4 #6 C6 20 20 20 4 80.337 90.294 -9.957 2.671 1.149 C3 C4 #6 H4 20 20 5 0 116.417 113.940 2.477 0.075 0.564 C3 C4 #6 H5 20 20 5 0 116.571 113.940 2.631 0.084 0.564 C6 C4 #6 H4 20 20 5 0 115.953 113.940 2.013 0.049 0.564 C6 C4 #6 H5 20 20 5 0 116.507 113.940 2.567 0.080 0.564 H4 C4 #6 H5 5 20 5 0 108.944 109.107 -0.163 0.000 0.439 C3 C5 #7 C6 20 20 20 4 80.269 90.294 -10.025 2.708 1.149 C3 C5 #7 H6 20 20 5 0 116.614 113.940 2.674 0.087 0.564 C3 C5 #7 H7 20 20 5 0 116.441 113.940 2.501 0.076 0.564 C6 C5 #7 H6 20 20 5 0 116.316 113.940 2.376 0.069 0.564 C6 C5 #7 H7 20 20 5 0 116.334 113.940 2.394 0.070 0.564 H6 C5 #7 H7 5 20 5 0 108.801 109.107 -0.306 0.001 0.439 C4 C6 #8 C5 20 20 20 4 83.752 90.294 -6.542 1.127 1.149 C4 C6 #8 C7 20 20 1 0 106.880 113.313 -6.433 0.476 0.502 C4 C6 #8 H8 20 20 5 0 118.357 113.940 4.417 0.234 0.564 C5 C6 #8 C7 20 20 1 0 105.300 113.313 -8.013 0.746 0.502 C5 C6 #8 H8 20 20 5 0 118.229 113.940 4.289 0.221 0.564 C7 C6 #8 H8 1 20 5 0 118.601 114.057 4.544 0.183 0.417 N1 C7 #9 C6 10 1 20 0 97.573 104.838 -7.265 1.483 1.220 N1 C7 #9 H9 10 1 5 0 111.146 107.646 3.500 0.194 0.740 N1 C7 #9 H10 10 1 5 0 109.993 107.646 2.347 0.088 0.740 C6 C7 #9 H9 20 1 5 0 112.662 111.000 1.662 0.042 0.706 C6 C7 #9 H10 20 1 5 0 113.186 111.000 2.186 0.073 0.706 H9 C7 #9 H10 5 1 5 0 111.505 108.836 2.669 0.079 0.516 C3 C8 #10 O2 20 3 7 0 123.467 129.492 -6.025 0.591 0.713 C3 C8 #10 N2 20 3 10 0 115.456 115.213 0.243 0.001 1.019 O2 C8 #10 N2 7 3 10 0 121.045 127.152 -6.107 0.773 0.907 C8 N2 #12 C9 3 10 1 0 120.485 119.600 0.885 0.014 0.821 C8 N2 #12 H11 3 10 28 0 114.303 120.277 -5.974 0.469 0.575 C9 N2 #12 H11 1 10 28 0 116.438 120.066 -3.628 0.163 0.552 N2 C9 #13 H12 10 1 5 0 108.556 107.646 0.910 0.013 0.740 N2 C9 #13 H13 10 1 5 0 108.932 107.646 1.286 0.027 0.740 N2 C9 #13 H14 10 1 5 0 110.038 107.646 2.392 0.091 0.740 H12 C9 #13 H13 5 1 5 0 109.899 108.836 1.063 0.013 0.516 H12 C9 #13 H14 5 1 5 0 109.960 108.836 1.124 0.014 0.516 H13 C9 #13 H14 5 1 5 0 109.438 108.836 0.602 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 28.9961 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 H1 3 1 5 0 109.149 0.764 0.016 0.005 0.157 H1 C1 #1 C2 5 1 3 0 109.149 0.764 0.001 0.000 0.115 C2 C1 #1 H2 3 1 5 0 109.651 1.266 0.016 0.008 0.157 H2 C1 #1 C2 5 1 3 0 109.651 1.266 0.000 0.000 0.115 C2 C1 #1 H3 3 1 5 0 111.051 2.666 0.016 0.017 0.157 H3 C1 #1 C2 5 1 3 0 111.051 2.666 0.000 0.000 0.115 H1 C1 #1 H2 5 1 5 0 109.163 0.327 0.001 0.000 0.115 H2 C1 #1 H1 5 1 5 0 109.163 0.327 0.000 0.000 0.115 H1 C1 #1 H3 5 1 5 0 107.727 -1.109 0.001 0.000 0.115 H3 C1 #1 H1 5 1 5 0 107.727 -1.109 0.000 0.000 0.115 H2 C1 #1 H3 5 1 5 0 110.053 1.217 0.000 0.000 0.115 H3 C1 #1 H2 5 1 5 0 110.053 1.217 0.000 0.000 0.115 C1 C2 #2 O1 1 3 7 0 120.731 -3.679 0.016 -0.023 0.154 O1 C2 #2 C1 7 3 1 0 120.731 -3.679 0.007 -0.055 0.856 C1 C2 #2 N1 1 3 10 0 115.812 3.077 0.016 0.028 0.223 N1 C2 #2 C1 10 3 1 0 115.812 3.077 0.007 0.040 0.732 O1 C2 #2 N1 7 3 10 0 123.448 -3.704 0.007 -0.050 0.771 N1 C2 #2 O1 10 3 7 0 123.448 -3.704 0.007 -0.023 0.353 C2 N1 #4 C3 3 10 20 0 126.935 4.395 0.007 0.024 0.300 C3 N1 #4 C2 20 10 3 0 126.935 4.395 0.054 0.180 0.300 C2 N1 #4 C7 3 10 1 0 123.319 3.719 0.007 0.023 0.340 C7 N1 #4 C2 1 10 3 0 123.319 3.719 0.031 -0.006 -0.021 C3 N1 #4 C7 20 10 1 0 103.860 -15.819 0.054 -0.646 0.300 C7 N1 #4 C3 1 10 20 0 103.860 -15.819 0.031 -0.372 0.300 N1 C3 #5 C4 10 20 20 0 103.610 -9.560 0.054 -0.391 0.300 C4 C3 #5 N1 20 20 10 0 103.610 -9.560 0.051 -0.371 0.300 N1 C3 #5 C5 10 20 20 0 102.891 -10.279 0.054 -0.420 0.300 C5 C3 #5 N1 20 20 10 0 102.891 -10.279 0.069 -0.535 0.300 N1 C3 #5 C8 10 20 3 0 123.470 9.482 0.054 0.387 0.300 C8 C3 #5 N1 3 20 10 0 123.470 9.482 0.031 0.219 0.300 C4 C3 #5 C5 20 20 20 4 82.381 -7.913 0.051 -0.289 0.283 C5 C3 #5 C4 20 20 20 4 82.381 -7.913 0.069 -0.388 0.283 C4 C3 #5 C8 20 20 3 0 120.372 2.099 0.051 0.081 0.300 C8 C3 #5 C4 3 20 20 0 120.372 2.099 0.031 0.049 0.300 C5 C3 #5 C8 20 20 3 0 115.730 -2.543 0.069 -0.132 0.300 C8 C3 #5 C5 3 20 20 0 115.730 -2.543 0.031 -0.059 0.300 C3 C4 #6 C6 20 20 20 4 80.337 -9.957 0.051 -0.364 0.283 C6 C4 #6 C3 20 20 20 4 80.337 -9.957 0.047 -0.331 0.283 C3 C4 #6 H4 20 20 5 0 116.417 2.477 0.051 0.025 0.079 H4 C4 #6 C3 5 20 20 0 116.417 2.477 0.001 0.001 0.101 C3 C4 #6 H5 20 20 5 0 116.571 2.631 0.051 0.027 0.079 H5 C4 #6 C3 5 20 20 0 116.571 2.631 0.003 0.002 0.101 C6 C4 #6 H4 20 20 5 0 115.953 2.013 0.047 0.019 0.079 H4 C4 #6 C6 5 20 20 0 115.953 2.013 0.001 0.001 0.101 C6 C4 #6 H5 20 20 5 0 116.507 2.567 0.047 0.024 0.079 H5 C4 #6 C6 5 20 20 0 116.507 2.567 0.003 0.002 0.101 H4 C4 #6 H5 5 20 5 0 108.944 -0.163 0.001 0.000 0.182 H5 C4 #6 H4 5 20 5 0 108.944 -0.163 0.003 0.000 0.182 C3 C5 #7 C6 20 20 20 4 80.269 -10.025 0.069 -0.492 0.283 C6 C5 #7 C3 20 20 20 4 80.269 -10.025 0.031 -0.222 0.283 C3 C5 #7 H6 20 20 5 0 116.614 2.674 0.069 0.037 0.079 H6 C5 #7 C3 5 20 20 0 116.614 2.674 0.003 0.002 0.101 C3 C5 #7 H7 20 20 5 0 116.441 2.501 0.069 0.034 0.079 H7 C5 #7 C3 5 20 20 0 116.441 2.501 0.002 0.001 0.101 C6 C5 #7 H6 20 20 5 0 116.316 2.376 0.031 0.015 0.079 H6 C5 #7 C6 5 20 20 0 116.316 2.376 0.003 0.002 0.101 C6 C5 #7 H7 20 20 5 0 116.334 2.394 0.031 0.015 0.079 H7 C5 #7 C6 5 20 20 0 116.334 2.394 0.002 0.001 0.101 H6 C5 #7 H7 5 20 5 0 108.801 -0.306 0.003 0.000 0.182 H7 C5 #7 H6 5 20 5 0 108.801 -0.306 0.002 0.000 0.182 C4 C6 #8 C5 20 20 20 4 83.752 -6.542 0.047 -0.218 0.283 C5 C6 #8 C4 20 20 20 4 83.752 -6.542 0.031 -0.145 0.283 C4 C6 #8 C7 20 20 1 0 106.880 -6.433 0.047 -0.003 0.004 C7 C6 #8 C4 1 20 20 0 106.880 -6.433 0.028 -0.082 0.179 C4 C6 #8 H8 20 20 5 0 118.357 4.417 0.047 0.041 0.079 H8 C6 #8 C4 5 20 20 0 118.357 4.417 -0.004 -0.004 0.101 C5 C6 #8 C7 20 20 1 0 105.300 -8.013 0.031 -0.003 0.004 C7 C6 #8 C5 1 20 20 0 105.300 -8.013 0.028 -0.102 0.179 C5 C6 #8 H8 20 20 5 0 118.229 4.289 0.031 0.026 0.079 H8 C6 #8 C5 5 20 20 0 118.229 4.289 -0.004 -0.004 0.101 C7 C6 #8 H8 1 20 5 0 118.601 4.544 0.028 0.093 0.290 H8 C6 #8 C7 5 20 1 0 118.601 4.544 -0.004 -0.004 0.098 N1 C7 #9 C6 10 1 20 0 97.573 -7.265 0.031 -0.171 0.300 C6 C7 #9 N1 20 1 10 0 97.573 -7.265 0.028 -0.154 0.300 N1 C7 #9 H9 10 1 5 0 111.146 3.500 0.031 0.072 0.261 H9 C7 #9 N1 5 1 10 0 111.146 3.500 0.000 0.000 0.043 N1 C7 #9 H10 10 1 5 0 109.993 2.347 0.031 0.048 0.261 H10 C7 #9 N1 5 1 10 0 109.993 2.347 0.000 0.000 0.043 C6 C7 #9 H9 20 1 5 0 112.662 1.662 0.028 0.038 0.327 H9 C7 #9 C6 5 1 20 0 112.662 1.662 0.000 0.000 0.069 C6 C7 #9 H10 20 1 5 0 113.186 2.186 0.028 0.051 0.327 H10 C7 #9 C6 5 1 20 0 113.186 2.186 0.000 0.000 0.069 H9 C7 #9 H10 5 1 5 0 111.505 2.669 0.000 0.000 0.115 H10 C7 #9 H9 5 1 5 0 111.505 2.669 0.000 0.000 0.115 C3 C8 #10 O2 20 3 7 0 123.467 -6.025 0.031 0.084 -0.181 O2 C8 #10 C3 7 3 20 0 123.467 -6.025 0.014 -0.183 0.865 C3 C8 #10 N2 20 3 10 0 115.456 0.243 0.031 0.006 0.300 N2 C8 #10 C3 10 3 20 0 115.456 0.243 0.013 0.002 0.300 O2 C8 #10 N2 7 3 10 0 121.045 -6.107 0.014 -0.165 0.771 N2 C8 #10 O2 10 3 7 0 121.045 -6.107 0.013 -0.069 0.353 C8 N2 #12 C9 3 10 1 0 120.485 0.885 0.013 0.010 0.340 C9 N2 #12 C8 1 10 3 0 120.485 0.885 0.004 0.000 -0.021 C8 N2 #12 H11 3 10 28 0 114.303 -5.974 0.013 -0.026 0.137 H11 N2 #12 C8 28 10 3 0 114.303 -5.974 0.006 -0.006 0.066 C9 N2 #12 H11 1 10 28 0 116.438 -3.628 0.004 -0.006 0.155 H11 N2 #12 C9 28 10 1 0 116.438 -3.628 0.006 0.003 -0.051 N2 C9 #13 H12 10 1 5 0 108.556 0.910 0.004 0.002 0.261 H12 C9 #13 N2 5 1 10 0 108.556 0.910 -0.001 0.000 0.043 N2 C9 #13 H13 10 1 5 0 108.932 1.286 0.004 0.003 0.261 H13 C9 #13 N2 5 1 10 0 108.932 1.286 0.000 0.000 0.043 N2 C9 #13 H14 10 1 5 0 110.038 2.392 0.004 0.006 0.261 H14 C9 #13 N2 5 1 10 0 110.038 2.392 0.000 0.000 0.043 H12 C9 #13 H13 5 1 5 0 109.899 1.063 -0.001 0.000 0.115 H13 C9 #13 H12 5 1 5 0 109.899 1.063 0.000 0.000 0.115 H12 C9 #13 H14 5 1 5 0 109.960 1.124 -0.001 0.000 0.115 H14 C9 #13 H12 5 1 5 0 109.960 1.124 0.000 0.000 0.115 H13 C9 #13 H14 5 1 5 0 109.438 0.602 0.000 0.000 0.115 H14 C9 #13 H13 5 1 5 0 109.438 0.602 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -4.7572 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 O1 N1 #4 1 3 7 10 -1.011 0.003 0.129 C1 C2 N1 O1 #3 1 3 10 7 0.965 0.003 0.129 O1 C2 N1 C1 #1 7 3 10 1 -1.042 0.003 0.129 C2 N1 C3 C7 #9 3 10 20 1 -25.872 -0.293 -0.020 C2 N1 C7 C3 #5 3 10 1 20 24.671 -0.267 -0.020 C3 N1 C7 C2 #2 20 10 1 3 -21.054 -0.194 -0.020 C3 C8 O2 N2 #12 20 3 7 10 1.856 0.010 0.129 C3 C8 N2 O2 #11 20 3 10 7 -1.714 0.008 0.129 O2 C8 N2 C3 #5 7 3 10 20 1.807 0.009 0.129 C8 N2 C9 H11 #24 3 10 1 28 -30.305 -0.403 -0.020 C8 N2 H11 C9 #13 3 10 28 1 28.498 -0.356 -0.020 C9 N2 H11 C8 #10 1 10 28 3 -29.054 -0.370 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.8477 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 N1 #4 C3 1 3 10 20 0 -177.240 0.014 0.000 6.000 0.000 C1 C2 #2 N1 #4 C7 1 3 10 1 0 -28.719 2.300 0.647 6.159 0.507 C2 N1 #4 C3 #5 C4 3 10 20 20 0 109.343 0.000 0.000 0.000 0.000 C2 N1 #4 C3 #5 C5 3 10 20 20 0 -165.506 0.000 0.000 0.000 0.000 C2 N1 #4 C3 #5 C8 3 10 20 3 0 -32.256 0.000 0.000 0.000 0.000 C2 N1 #4 C7 #9 C6 3 10 1 20 0 -152.997 0.422 0.000 0.000 1.000 C2 N1 #4 C7 #9 H9 3 10 1 5 0 -35.082 -1.450 -2.099 1.363 0.021 C2 N1 #4 C7 #9 H10 3 10 1 5 0 88.902 0.303 -2.099 1.363 0.021 O1 C2 #2 C1 #1 H1 7 3 1 5 0 25.884 0.545 0.659 -1.407 0.308 O1 C2 #2 C1 #1 H2 7 3 1 5 0 -93.652 -0.910 0.659 -1.407 0.308 O1 C2 #2 C1 #1 H3 7 3 1 5 0 144.505 -0.215 0.659 -1.407 0.308 O1 C2 #2 N1 #4 C3 7 3 10 20 0 1.603 0.005 0.000 6.000 0.000 O1 C2 #2 N1 #4 C7 7 3 10 1 0 150.124 1.468 -0.319 6.294 -0.147 N1 C2 #2 C1 #1 H1 10 3 1 5 0 -155.239 0.134 -0.412 0.693 0.087 N1 C2 #2 C1 #1 H2 10 3 1 5 0 85.224 0.498 -0.412 0.693 0.087 N1 C2 #2 C1 #1 H3 10 3 1 5 0 -36.618 -0.096 -0.412 0.693 0.087 N1 C3 #5 C4 #6 C6 10 20 20 20 0 60.369 0.000 0.000 0.000 0.200 N1 C3 #5 C4 #6 H4 10 20 20 5 0 -53.905 0.005 0.000 0.000 0.200 N1 C3 #5 C4 #6 H5 10 20 20 5 0 175.269 0.003 0.000 0.000 0.200 N1 C3 #5 C5 #7 C6 10 20 20 20 0 -60.656 0.000 0.000 0.000 0.200 N1 C3 #5 C5 #7 H6 10 20 20 5 0 -175.312 0.003 0.000 0.000 0.200 N1 C3 #5 C5 #7 H7 10 20 20 5 0 54.014 0.005 0.000 0.000 0.200 N1 C3 #5 C8 #10 O2 10 20 3 7 0 -121.790 0.688 0.000 0.400 0.400 N1 C3 #5 C8 #10 N2 10 20 3 10 0 60.265 0.000 0.000 0.000 -0.300 N1 C7 #9 C6 #8 C4 10 1 20 20 5 42.018 0.072 0.000 0.000 0.350 N1 C7 #9 C6 #8 C5 10 1 20 20 5 -45.982 0.045 0.000 0.000 0.350 N1 C7 #9 C6 #8 H8 10 1 20 5 0 178.970 0.000 0.000 0.000 0.350 C3 N1 #4 C7 #9 C6 20 10 1 20 5 1.540 0.000 0.000 0.000 0.000 C3 N1 #4 C7 #9 H9 20 10 1 5 0 119.455 0.300 0.000 0.000 0.300 C3 N1 #4 C7 #9 H10 20 10 1 5 0 -116.560 0.298 0.000 0.000 0.300 C3 C4 #6 C6 #8 C5 20 20 20 20 4 42.200 0.000 0.000 0.000 0.000 C3 C4 #6 C6 #8 C7 20 20 20 1 5 -61.934 0.001 0.000 0.000 0.236 C3 C4 #6 C6 #8 H8 20 20 20 5 0 160.991 0.068 -0.057 0.000 0.307 C3 C5 #7 C6 #8 C4 20 20 20 20 4 -41.640 0.000 0.000 0.000 0.000 C3 C5 #7 C6 #8 C7 20 20 20 1 5 64.196 0.003 0.000 0.000 0.236 C3 C5 #7 C6 #8 H8 20 20 20 5 0 -160.556 0.071 -0.057 0.000 0.307 C3 C8 #10 N2 #12 C9 20 3 10 1 0 -173.041 0.088 0.000 6.000 0.000 C3 C8 #10 N2 #12 H11 20 3 10 28 0 -26.661 1.208 0.000 6.000 0.000 C4 C3 #5 N1 #4 C7 20 20 10 1 5 -43.949 0.000 0.000 0.000 0.000 C4 C3 #5 C5 #7 C6 20 20 20 20 4 41.638 0.000 0.000 0.000 0.000 C4 C3 #5 C5 #7 H6 20 20 20 5 0 -73.018 -0.003 -0.057 0.000 0.307 C4 C3 #5 C5 #7 H7 20 20 20 5 0 156.308 0.101 -0.057 0.000 0.307 C4 C3 #5 C8 #10 O2 20 20 3 7 0 102.617 0.000 0.000 0.000 0.000 C4 C3 #5 C8 #10 N2 20 20 3 10 0 -75.328 -0.046 0.000 0.000 -0.300 C4 C6 #8 C5 #7 H6 20 20 20 5 0 73.337 -0.001 -0.057 0.000 0.307 C4 C6 #8 C5 #7 H7 20 20 20 5 0 -156.424 0.100 -0.057 0.000 0.307 C4 C6 #8 C7 #9 H9 20 20 1 5 0 -74.717 0.051 0.000 0.000 0.361 C4 C6 #8 C7 #9 H10 20 20 1 5 0 157.623 0.110 0.000 0.000 0.361 C5 C3 #5 N1 #4 C7 20 20 10 1 5 41.202 0.000 0.000 0.000 0.000 C5 C3 #5 C4 #6 C6 20 20 20 20 4 -41.121 0.000 0.000 0.000 0.000 C5 C3 #5 C4 #6 H4 20 20 20 5 0 -155.395 0.108 -0.057 0.000 0.307 C5 C3 #5 C4 #6 H5 20 20 20 5 0 73.779 0.002 -0.057 0.000 0.307 C5 C3 #5 C8 #10 O2 20 20 3 7 0 6.197 0.000 0.000 0.000 0.000 C5 C3 #5 C8 #10 N2 20 20 3 10 0 -171.748 -0.014 0.000 0.000 -0.300 C5 C6 #8 C4 #6 H4 20 20 20 5 0 156.974 0.096 -0.057 0.000 0.307 C5 C6 #8 C4 #6 H5 20 20 20 5 0 -72.769 -0.004 -0.057 0.000 0.307 C5 C6 #8 C7 #9 H9 20 20 1 5 0 -162.717 0.069 0.000 0.000 0.361 C5 C6 #8 C7 #9 H10 20 20 1 5 0 69.623 0.022 0.000 0.000 0.361 C6 C4 #6 C3 #5 C8 20 20 20 3 0 -156.542 0.000 0.000 0.000 0.000 C6 C5 #7 C3 #5 C8 20 20 20 3 0 161.756 0.000 0.000 0.000 0.000 C7 N1 #4 C3 #5 C8 1 10 20 3 0 174.452 0.000 0.000 0.000 0.000 C7 C6 #8 C4 #6 H4 1 20 20 5 0 52.840 0.117 0.067 0.081 0.347 C7 C6 #8 C4 #6 H5 1 20 20 5 0 -176.903 0.003 0.067 0.081 0.347 C7 C6 #8 C5 #7 H6 1 20 20 5 0 179.173 0.000 0.067 0.081 0.347 C7 C6 #8 C5 #7 H7 1 20 20 5 0 -50.588 0.124 0.067 0.081 0.347 C8 C3 #5 C4 #6 H4 3 20 20 5 0 89.183 0.040 0.000 0.000 0.083 C8 C3 #5 C4 #6 H5 3 20 20 5 0 -41.642 0.018 0.000 0.000 0.083 C8 C3 #5 C5 #7 H6 3 20 20 5 0 47.100 0.009 0.000 0.000 0.083 C8 C3 #5 C5 #7 H7 3 20 20 5 0 -83.574 0.028 0.000 0.000 0.083 C8 N2 #12 C9 #13 H12 3 10 1 5 0 -171.245 0.020 -2.099 1.363 0.021 C8 N2 #12 C9 #13 H13 3 10 1 5 0 69.105 -0.233 -2.099 1.363 0.021 C8 N2 #12 C9 #13 H14 3 10 1 5 0 -50.866 -0.891 -2.099 1.363 0.021 O2 C8 #10 N2 #12 C9 7 3 10 1 0 8.960 -0.303 -0.319 6.294 -0.147 O2 C8 #10 N2 #12 H11 7 3 10 28 0 155.340 0.767 1.435 4.975 -0.454 H4 C4 #6 C6 #8 H8 5 20 20 5 0 -84.234 0.149 0.000 0.000 0.424 H5 C4 #6 C6 #8 H8 5 20 20 5 0 46.022 0.054 0.000 0.000 0.424 H6 C5 #7 C6 #8 H8 5 20 20 5 0 -45.579 0.058 0.000 0.000 0.424 H7 C5 #7 C6 #8 H8 5 20 20 5 0 84.660 0.153 0.000 0.000 0.424 H8 C6 #8 C7 #9 H9 5 20 1 5 0 62.235 0.001 0.000 0.000 0.344 H8 C6 #8 C7 #9 H10 5 20 1 5 0 -65.425 0.007 0.000 0.000 0.344 H11 N2 #12 C9 #13 H12 28 10 1 5 0 43.056 -0.483 -0.616 0.000 0.274 H11 N2 #12 C9 #13 H13 28 10 1 5 0 -76.593 -0.331 -0.616 0.000 0.274 H11 N2 #12 C9 #13 H14 28 10 1 5 0 163.435 0.036 -0.616 0.000 0.274 TOTAL TORSION STRAIN ENERGY = 5.8117 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -20.577 14.049 37.410 -23.361 -38.875 4.249 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 C1 #1 3.901 -0.068 0.076 -0.144 1.069 3.938 0.068 C3 #5 O1 #3 2.967 0.470 1.076 -0.605 -13.082 3.747 0.067 C4 #6 C2 #2 3.466 0.030 0.353 -0.323 0.000 3.961 0.068 C4 #6 O1 #3 3.885 -0.063 0.042 -0.105 0.000 3.747 0.067 C5 #7 C2 #2 3.767 -0.060 0.128 -0.188 0.000 3.961 0.068 C6 #8 C1 #1 4.329 -0.053 0.020 -0.073 0.000 3.938 0.068 C6 #8 C2 #2 3.553 -0.013 0.263 -0.275 0.000 3.961 0.068 C7 #9 C1 #1 2.913 1.260 2.214 -0.954 1.539 3.938 0.068 C7 #9 O1 #3 3.593 -0.062 0.113 -0.175 -11.694 3.747 0.067 C8 #10 C2 #2 3.272 0.245 0.732 -0.487 24.611 3.984 0.068 C8 #10 O1 #3 3.089 0.259 0.743 -0.484 -34.796 3.776 0.066 C8 #10 C6 #8 3.531 -0.004 0.283 -0.287 0.000 3.961 0.068 C8 #10 C7 #9 3.851 -0.066 0.097 -0.163 11.056 3.961 0.068 O2 #11 C2 #2 4.332 -0.042 0.011 -0.053 -24.577 3.776 0.066 O2 #11 N1 #4 3.671 -0.070 0.082 -0.152 22.323 3.717 0.070 O2 #11 C4 #6 3.573 -0.060 0.121 -0.181 0.000 3.747 0.067 O2 #11 C5 #7 2.966 0.473 1.080 -0.607 0.000 3.747 0.067 O2 #11 C6 #8 4.201 -0.048 0.015 -0.063 0.000 3.747 0.067 N2 #12 C2 #2 3.280 0.186 0.643 -0.457 -41.421 3.938 0.070 N2 #12 O1 #3 2.608 2.413 3.793 -1.380 52.000 3.717 0.070 N2 #12 N1 #4 3.242 0.190 0.662 -0.472 32.320 3.890 0.072 N2 #12 C4 #6 3.356 0.082 0.462 -0.380 0.000 3.914 0.070 N2 #12 C5 #7 3.908 -0.070 0.071 -0.141 0.000 3.914 0.070 N2 #12 C6 #8 4.439 -0.048 0.014 -0.061 0.000 3.914 0.070 N2 #12 C7 #9 4.534 -0.043 0.010 -0.053 -15.872 3.914 0.070 C9 #13 C2 #2 4.445 -0.048 0.015 -0.064 12.614 3.961 0.068 C9 #13 O1 #3 3.558 -0.059 0.128 -0.186 -15.743 3.747 0.067 C9 #13 C3 #5 3.840 -0.066 0.093 -0.160 5.342 3.938 0.068 C9 #13 O2 #11 2.761 1.296 2.255 -0.959 -15.154 3.747 0.067 H1 #14 O1 #3 2.539 0.364 0.745 -0.381 0.000 3.280 0.036 H1 #14 N1 #4 3.318 -0.022 0.073 -0.095 0.000 3.563 0.030 H2 #15 O1 #3 2.930 -0.003 0.148 -0.151 0.000 3.280 0.036 H2 #15 N1 #4 2.917 0.115 0.334 -0.218 0.000 3.563 0.030 H2 #15 C7 #9 3.025 0.060 0.234 -0.174 0.000 3.599 0.028 H3 #16 O1 #3 3.210 -0.036 0.048 -0.083 0.000 3.280 0.036 H3 #16 N1 #4 2.607 0.633 1.081 -0.448 0.000 3.563 0.030 H3 #16 C7 #9 2.754 0.333 0.651 -0.318 0.000 3.599 0.028 H4 #17 C2 #2 3.385 -0.020 0.067 -0.087 0.000 3.633 0.027 H4 #17 N1 #4 2.697 0.409 0.770 -0.361 0.000 3.563 0.030 H4 #17 C5 #7 3.116 0.022 0.166 -0.143 0.000 3.599 0.028 H4 #17 C7 #9 2.758 0.325 0.640 -0.315 0.000 3.599 0.028 H4 #17 C8 #10 3.298 -0.011 0.092 -0.103 0.000 3.633 0.027 H4 #17 N2 #12 3.517 -0.030 0.035 -0.065 0.000 3.563 0.030 H5 #18 N1 #4 3.443 -0.028 0.046 -0.074 0.000 3.563 0.030 H5 #18 C5 #7 2.458 1.288 1.946 -0.658 0.000 3.599 0.028 H5 #18 C7 #9 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028 H5 #18 C8 #10 2.994 0.093 0.286 -0.193 0.000 3.633 0.027 H5 #18 O2 #11 3.583 -0.029 0.011 -0.040 0.000 3.280 0.036 H5 #18 N2 #12 3.664 -0.029 0.021 -0.049 0.000 3.563 0.030 H6 #19 N1 #4 3.446 -0.029 0.045 -0.074 0.000 3.563 0.030 H6 #19 C4 #6 2.456 1.295 1.955 -0.660 0.000 3.599 0.028 H6 #19 C7 #9 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H6 #19 C8 #10 2.949 0.125 0.338 -0.213 0.000 3.633 0.027 H6 #19 O2 #11 2.913 0.001 0.158 -0.157 0.000 3.280 0.036 H6 #19 H5 #18 2.314 0.196 0.414 -0.218 0.000 2.970 0.022 H7 #20 N1 #4 2.699 0.405 0.764 -0.359 0.000 3.563 0.030 H7 #20 C4 #6 3.118 0.022 0.165 -0.143 0.000 3.599 0.028 H7 #20 C7 #9 2.701 0.434 0.795 -0.360 0.000 3.599 0.028 H7 #20 C8 #10 3.201 0.007 0.132 -0.125 0.000 3.633 0.027 H7 #20 O2 #11 3.292 -0.036 0.034 -0.071 0.000 3.280 0.036 H8 #21 N1 #4 3.296 -0.020 0.079 -0.099 0.000 3.563 0.030 H8 #21 C3 #5 3.080 0.035 0.190 -0.155 0.000 3.599 0.028 H8 #21 H4 #17 2.881 -0.021 0.032 -0.053 0.000 2.970 0.022 H8 #21 H5 #18 2.689 -0.008 0.075 -0.083 0.000 2.970 0.022 H8 #21 H6 #19 2.667 -0.005 0.082 -0.087 0.000 2.970 0.022 H8 #21 H7 #20 2.873 -0.021 0.033 -0.054 0.000 2.970 0.022 H9 #22 C1 #1 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H9 #22 C2 #2 2.701 0.480 0.854 -0.374 0.000 3.633 0.027 H9 #22 C3 #5 3.099 0.028 0.177 -0.149 0.000 3.599 0.028 H9 #22 C4 #6 2.879 0.167 0.405 -0.239 0.000 3.599 0.028 H9 #22 C5 #7 3.429 -0.025 0.052 -0.077 0.000 3.599 0.028 H9 #22 H2 #15 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H9 #22 H3 #16 2.814 -0.019 0.043 -0.061 0.000 2.970 0.022 H9 #22 H4 #17 2.730 -0.013 0.062 -0.075 0.000 2.970 0.022 H9 #22 H8 #21 2.676 -0.006 0.079 -0.085 0.000 2.970 0.022 H10 #23 C1 #1 3.072 0.038 0.196 -0.157 0.000 3.599 0.028 H10 #23 C2 #2 3.013 0.081 0.266 -0.185 0.000 3.633 0.027 H10 #23 C3 #5 3.067 0.041 0.200 -0.159 0.000 3.599 0.028 H10 #23 C4 #6 3.453 -0.026 0.047 -0.074 0.000 3.599 0.028 H10 #23 C5 #7 2.801 0.259 0.544 -0.285 0.000 3.599 0.028 H10 #23 H3 #16 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H10 #23 H7 #20 2.614 0.006 0.105 -0.099 0.000 2.970 0.022 H10 #23 H8 #21 2.701 -0.009 0.071 -0.080 0.000 2.970 0.022 H11 #24 C2 #2 2.551 0.335 0.682 -0.347 26.884 3.299 0.033 H11 #24 O1 #3 1.714 0.657 1.032 -0.375 -39.706 2.443 0.019 H11 #24 C3 #5 2.573 0.265 0.581 -0.316 9.765 3.276 0.033 H11 #24 C4 #6 3.372 -0.032 0.023 -0.055 0.000 3.276 0.033 H12 #25 C8 #10 3.335 -0.016 0.080 -0.096 0.000 3.633 0.027 H12 #25 H11 #24 2.356 0.040 0.168 -0.127 0.000 2.792 0.021 H13 #26 O1 #3 3.587 -0.029 0.011 -0.040 0.000 3.280 0.036 H13 #26 C8 #10 2.799 0.295 0.592 -0.297 0.000 3.633 0.027 H13 #26 O2 #11 2.928 -0.003 0.149 -0.152 0.000 3.280 0.036 H13 #26 H11 #24 2.555 -0.011 0.064 -0.075 0.000 2.792 0.021 H14 #27 C8 #10 2.694 0.496 0.876 -0.380 0.000 3.633 0.027 H14 #27 O2 #11 2.605 0.244 0.566 -0.323 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (1-(DIMETHYLSILYL)METHYL)-2-PIPERIDONE IODIDE (AT -120 DEG. 981051413 New Structure Name/Conformational Index: FOGBIM RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 4 PI electrons SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI O1 #2 OC=N N1 #3 N+=C C1 #4 CR C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 C=N H11 #12 HC H12 #13 HC H13 #14 HC H21 #15 HC H22 #16 HC H23 #17 HC H31 #18 HC H32 #19 HC H41 #20 HC H42 #21 HC H51 #22 HC H52 #23 HC H61 #24 HC H62 #25 HC H71 #26 HC H72 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 O1 #2 6 N1 #3 54 C1 #4 1 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 3 H11 #12 5 H12 #13 5 H13 #14 5 H21 #15 5 H22 #16 5 H23 #17 5 H31 #18 5 H32 #19 5 H41 #20 5 H42 #21 5 H51 #22 5 H52 #23 5 H61 #24 5 H62 #25 5 H71 #26 5 H72 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 O1 #2 0.000 N1 #3 1.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H11 #12 0.000 H12 #13 0.000 H13 #14 0.000 H21 #15 0.000 H22 #16 0.000 H23 #17 0.000 H31 #18 0.000 H32 #19 0.000 H41 #20 0.000 H42 #21 0.000 H51 #22 0.000 H52 #23 0.000 H61 #24 0.000 H62 #25 0.000 H71 #26 0.000 H72 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.539 O1 #2 -0.447 N1 #3 -0.092 C1 #4 -0.081 C2 #5 -0.081 C3 #6 0.266 C4 #7 0.346 C5 #8 0.000 C6 #9 0.000 C7 #10 0.061 C8 #11 0.489 H11 #12 0.000 H12 #13 0.000 H13 #14 0.000 H21 #15 0.000 H22 #16 0.000 H23 #17 0.000 H31 #18 0.000 H32 #19 0.000 H41 #20 0.000 H42 #21 0.000 H51 #22 0.000 H52 #23 0.000 H61 #24 0.000 H62 #25 0.000 H71 #26 0.000 H72 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 24.03595 Bond Stretching 2.46216 Angle Bending 26.46027 Out-of-Plane Bending 0.04195 Stretch-Bend -4.62595 Bond Torsion Rotatable Bonds 0.11113 Ring Bonds -4.74224 Total Torsion -4.63111 Nonbonded vdW Repulsion 23.19193 vdW Attraction -16.34975 Net vdW 6.84219 Electrostatic -2.51355 RMS gradient = 3.11E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 O1 #2 19 6 0 1.692 1.660 0.032 0.322 4.661 SI1 #1 C1 #4 19 1 0 1.847 1.830 0.017 0.058 2.866 SI1 #1 C2 #5 19 1 0 1.847 1.830 0.017 0.058 2.866 SI1 #1 C3 #6 19 1 0 1.898 1.830 0.068 0.834 2.866 O1 #2 C8 #11 6 3 0 1.352 1.355 -0.003 0.003 5.801 N1 #3 C3 #6 54 1 0 1.509 1.461 0.048 0.647 4.267 N1 #3 C4 #7 54 1 0 1.486 1.461 0.025 0.178 4.267 N1 #3 C8 #11 54 3 0 1.291 1.280 0.011 0.096 10.333 C1 #4 H11 #12 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #4 H12 #13 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #4 H13 #14 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #5 H21 #15 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #5 H22 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #5 H23 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #6 H31 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #6 H32 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #7 C5 #8 1 1 0 1.523 1.508 0.015 0.067 4.258 C4 #7 H41 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #7 H42 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #8 C6 #9 1 1 0 1.525 1.508 0.017 0.084 4.258 C5 #8 H51 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #8 H52 #23 1 5 0 1.098 1.093 0.005 0.008 4.766 C6 #9 C7 #10 1 1 0 1.524 1.508 0.016 0.074 4.258 C6 #9 H61 #24 1 5 0 1.097 1.093 0.004 0.006 4.766 C6 #9 H62 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #10 C8 #11 1 3 0 1.486 1.492 -0.006 0.012 4.190 C7 #10 H71 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #10 H72 #27 1 5 0 1.097 1.093 0.004 0.004 4.766 TOTAL BOND STRAIN ENERGY = 2.4622 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 SI1 #1 C1 6 19 1 0 113.054 113.958 -0.904 0.014 0.777 O1 SI1 #1 C2 6 19 1 0 113.033 113.958 -0.925 0.015 0.777 O1 SI1 #1 C3 6 19 1 0 91.618 113.958 -22.340 9.827 0.777 C1 SI1 #1 C2 1 19 1 0 113.605 113.339 0.266 0.001 0.616 C1 SI1 #1 C3 1 19 1 0 111.831 113.339 -1.508 0.031 0.616 C2 SI1 #1 C3 1 19 1 0 111.803 113.339 -1.536 0.032 0.616 SI1 O1 #2 C8 19 6 3 0 113.648 119.840 -6.192 0.894 1.019 C3 N1 #3 C4 1 54 1 0 119.164 121.439 -2.275 0.106 0.923 C3 N1 #3 C8 1 54 3 0 116.236 124.083 -7.847 1.007 0.707 C4 N1 #3 C8 1 54 3 0 124.560 124.083 0.477 0.004 0.707 SI1 C1 #4 H11 19 1 5 0 111.140 113.195 -2.055 0.042 0.450 SI1 C1 #4 H12 19 1 5 0 111.179 113.195 -2.016 0.041 0.450 SI1 C1 #4 H13 19 1 5 0 111.218 113.195 -1.977 0.039 0.450 H11 C1 #4 H12 5 1 5 0 107.731 108.836 -1.105 0.014 0.516 H11 C1 #4 H13 5 1 5 0 107.694 108.836 -1.142 0.015 0.516 H12 C1 #4 H13 5 1 5 0 107.708 108.836 -1.128 0.015 0.516 SI1 C2 #5 H21 19 1 5 0 111.220 113.195 -1.975 0.039 0.450 SI1 C2 #5 H22 19 1 5 0 111.144 113.195 -2.051 0.042 0.450 SI1 C2 #5 H23 19 1 5 0 111.174 113.195 -2.021 0.041 0.450 H21 C2 #5 H22 5 1 5 0 107.692 108.836 -1.144 0.015 0.516 H21 C2 #5 H23 5 1 5 0 107.703 108.836 -1.133 0.015 0.516 H22 C2 #5 H23 5 1 5 0 107.737 108.836 -1.099 0.014 0.516 SI1 C3 #6 N1 19 1 54 0 101.438 119.506 -18.068 6.222 0.772 SI1 C3 #6 H31 19 1 5 0 113.257 113.195 0.062 0.000 0.450 SI1 C3 #6 H32 19 1 5 0 113.386 113.195 0.191 0.000 0.450 N1 C3 #6 H31 54 1 5 0 107.927 106.973 0.954 0.017 0.874 N1 C3 #6 H32 54 1 5 0 107.952 106.973 0.979 0.018 0.874 H31 C3 #6 H32 5 1 5 0 112.056 108.836 3.220 0.115 0.516 N1 C4 #7 C5 54 1 1 0 110.779 106.424 4.355 0.473 1.173 N1 C4 #7 H41 54 1 5 0 108.093 106.973 1.120 0.024 0.874 N1 C4 #7 H42 54 1 5 0 106.789 106.973 -0.184 0.001 0.874 C5 C4 #7 H41 1 1 5 0 110.682 110.549 0.133 0.000 0.636 C5 C4 #7 H42 1 1 5 0 111.299 110.549 0.750 0.008 0.636 H41 C4 #7 H42 5 1 5 0 109.064 108.836 0.228 0.001 0.516 C4 C5 #8 C6 1 1 1 0 110.856 109.608 1.248 0.029 0.851 C4 C5 #8 H51 1 1 5 0 109.593 110.549 -0.956 0.013 0.636 C4 C5 #8 H52 1 1 5 0 109.893 110.549 -0.656 0.006 0.636 C6 C5 #8 H51 1 1 5 0 110.141 110.549 -0.408 0.002 0.636 C6 C5 #8 H52 1 1 5 0 109.375 110.549 -1.174 0.019 0.636 H51 C5 #8 H52 5 1 5 0 106.901 108.836 -1.935 0.043 0.516 C5 C6 #9 C7 1 1 1 0 109.879 109.608 0.271 0.001 0.851 C5 C6 #9 H61 1 1 5 0 109.575 110.549 -0.974 0.013 0.636 C5 C6 #9 H62 1 1 5 0 110.350 110.549 -0.199 0.001 0.636 C7 C6 #9 H61 1 1 5 0 109.892 110.549 -0.657 0.006 0.636 C7 C6 #9 H62 1 1 5 0 109.890 110.549 -0.659 0.006 0.636 H61 C6 #9 H62 5 1 5 0 107.214 108.836 -1.622 0.030 0.516 C6 C7 #10 C8 1 1 3 0 112.208 107.517 4.691 0.362 0.777 C6 C7 #10 H71 1 1 5 0 109.977 110.549 -0.572 0.005 0.636 C6 C7 #10 H72 1 1 5 0 109.916 110.549 -0.633 0.006 0.636 C8 C7 #10 H71 3 1 5 0 109.314 108.385 0.929 0.012 0.650 C8 C7 #10 H72 3 1 5 0 107.592 108.385 -0.793 0.009 0.650 H71 C7 #10 H72 5 1 5 0 107.705 108.836 -1.131 0.015 0.516 O1 C8 #11 N1 6 3 54 0 117.055 110.510 6.545 1.340 1.495 O1 C8 #11 C7 6 3 1 0 119.208 109.716 9.492 1.924 1.043 N1 C8 #11 C7 54 3 1 0 123.694 111.322 12.372 3.480 1.135 TOTAL ANGLE STRAIN ENERGY = 26.4603 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 SI1 #1 C1 6 19 1 0 113.054 -0.904 0.032 -0.022 0.300 C1 SI1 #1 O1 1 19 6 0 113.054 -0.904 0.017 -0.012 0.300 O1 SI1 #1 C2 6 19 1 0 113.033 -0.925 0.032 -0.022 0.300 C2 SI1 #1 O1 1 19 6 0 113.033 -0.925 0.017 -0.012 0.300 O1 SI1 #1 C3 6 19 1 0 91.618 -22.340 0.032 -0.538 0.300 C3 SI1 #1 O1 1 19 6 0 91.618 -22.340 0.068 -1.144 0.300 C1 SI1 #1 C2 1 19 1 0 113.605 0.266 0.017 0.003 0.300 C2 SI1 #1 C1 1 19 1 0 113.605 0.266 0.017 0.003 0.300 C1 SI1 #1 C3 1 19 1 0 111.831 -1.508 0.017 -0.019 0.300 C3 SI1 #1 C1 1 19 1 0 111.831 -1.508 0.068 -0.077 0.300 C2 SI1 #1 C3 1 19 1 0 111.803 -1.536 0.017 -0.020 0.300 C3 SI1 #1 C2 1 19 1 0 111.803 -1.536 0.068 -0.079 0.300 SI1 O1 #2 C8 19 6 3 0 113.648 -6.192 0.032 -0.249 0.500 C8 O1 #2 SI1 3 6 19 0 113.648 -6.192 -0.003 0.013 0.300 C3 N1 #3 C4 1 54 1 0 119.164 -2.275 0.048 -0.083 0.300 C4 N1 #3 C3 1 54 1 0 119.164 -2.275 0.025 -0.042 0.300 C3 N1 #3 C8 1 54 3 0 116.236 -7.847 0.048 -0.182 0.192 C8 N1 #3 C3 3 54 1 0 116.236 -7.847 0.011 0.012 -0.051 C4 N1 #3 C8 1 54 3 0 124.560 0.477 0.025 0.006 0.192 C8 N1 #3 C4 3 54 1 0 124.560 0.477 0.011 -0.001 -0.051 SI1 C1 #4 H11 19 1 5 0 111.140 -2.055 0.017 -0.031 0.350 H11 C1 #4 SI1 5 1 19 0 111.140 -2.055 0.001 0.000 0.050 SI1 C1 #4 H12 19 1 5 0 111.179 -2.016 0.017 -0.030 0.350 H12 C1 #4 SI1 5 1 19 0 111.179 -2.016 0.001 0.000 0.050 SI1 C1 #4 H13 19 1 5 0 111.218 -1.977 0.017 -0.030 0.350 H13 C1 #4 SI1 5 1 19 0 111.218 -1.977 0.001 0.000 0.050 H11 C1 #4 H12 5 1 5 0 107.731 -1.105 0.001 0.000 0.115 H12 C1 #4 H11 5 1 5 0 107.731 -1.105 0.001 0.000 0.115 H11 C1 #4 H13 5 1 5 0 107.694 -1.142 0.001 0.000 0.115 H13 C1 #4 H11 5 1 5 0 107.694 -1.142 0.001 0.000 0.115 H12 C1 #4 H13 5 1 5 0 107.708 -1.128 0.001 0.000 0.115 H13 C1 #4 H12 5 1 5 0 107.708 -1.128 0.001 0.000 0.115 SI1 C2 #5 H21 19 1 5 0 111.220 -1.975 0.017 -0.030 0.350 H21 C2 #5 SI1 5 1 19 0 111.220 -1.975 0.001 0.000 0.050 SI1 C2 #5 H22 19 1 5 0 111.144 -2.051 0.017 -0.031 0.350 H22 C2 #5 SI1 5 1 19 0 111.144 -2.051 0.001 0.000 0.050 SI1 C2 #5 H23 19 1 5 0 111.174 -2.021 0.017 -0.030 0.350 H23 C2 #5 SI1 5 1 19 0 111.174 -2.021 0.001 0.000 0.050 H21 C2 #5 H22 5 1 5 0 107.692 -1.144 0.001 0.000 0.115 H22 C2 #5 H21 5 1 5 0 107.692 -1.144 0.001 0.000 0.115 H21 C2 #5 H23 5 1 5 0 107.703 -1.133 0.001 0.000 0.115 H23 C2 #5 H21 5 1 5 0 107.703 -1.133 0.001 0.000 0.115 H22 C2 #5 H23 5 1 5 0 107.737 -1.099 0.001 0.000 0.115 H23 C2 #5 H22 5 1 5 0 107.737 -1.099 0.001 0.000 0.115 SI1 C3 #6 N1 19 1 54 0 101.438 -18.068 0.068 -1.543 0.500 N1 C3 #6 SI1 54 1 19 0 101.438 -18.068 0.048 -0.655 0.300 SI1 C3 #6 H31 19 1 5 0 113.257 0.062 0.068 0.004 0.350 H31 C3 #6 SI1 5 1 19 0 113.257 0.062 0.000 0.000 0.050 SI1 C3 #6 H32 19 1 5 0 113.386 0.191 0.068 0.011 0.350 H32 C3 #6 SI1 5 1 19 0 113.386 0.191 0.000 0.000 0.050 N1 C3 #6 H31 54 1 5 0 107.927 0.954 0.048 0.040 0.343 H31 C3 #6 N1 5 1 54 0 107.927 0.954 0.000 0.000 0.016 N1 C3 #6 H32 54 1 5 0 107.952 0.979 0.048 0.041 0.343 H32 C3 #6 N1 5 1 54 0 107.952 0.979 0.000 0.000 0.016 H31 C3 #6 H32 5 1 5 0 112.056 3.220 0.000 0.000 0.115 H32 C3 #6 H31 5 1 5 0 112.056 3.220 0.000 0.000 0.115 N1 C4 #7 C5 54 1 1 0 110.779 4.355 0.025 0.081 0.300 C5 C4 #7 N1 1 1 54 0 110.779 4.355 0.015 0.049 0.300 N1 C4 #7 H41 54 1 5 0 108.093 1.120 0.025 0.024 0.343 H41 C4 #7 N1 5 1 54 0 108.093 1.120 0.002 0.000 0.016 N1 C4 #7 H42 54 1 5 0 106.789 -0.184 0.025 -0.004 0.343 H42 C4 #7 N1 5 1 54 0 106.789 -0.184 0.002 0.000 0.016 C5 C4 #7 H41 1 1 5 0 110.682 0.133 0.015 0.001 0.227 H41 C4 #7 C5 5 1 1 0 110.682 0.133 0.002 0.000 0.070 C5 C4 #7 H42 1 1 5 0 111.299 0.750 0.015 0.006 0.227 H42 C4 #7 C5 5 1 1 0 111.299 0.750 0.002 0.000 0.070 H41 C4 #7 H42 5 1 5 0 109.064 0.228 0.002 0.000 0.115 H42 C4 #7 H41 5 1 5 0 109.064 0.228 0.002 0.000 0.115 C4 C5 #8 C6 1 1 1 0 110.856 1.248 0.015 0.010 0.206 C6 C5 #8 C4 1 1 1 0 110.856 1.248 0.017 0.011 0.206 C4 C5 #8 H51 1 1 5 0 109.593 -0.956 0.015 -0.008 0.227 H51 C5 #8 C4 5 1 1 0 109.593 -0.956 0.003 0.000 0.070 C4 C5 #8 H52 1 1 5 0 109.893 -0.656 0.015 -0.006 0.227 H52 C5 #8 C4 5 1 1 0 109.893 -0.656 0.005 -0.001 0.070 C6 C5 #8 H51 1 1 5 0 110.141 -0.408 0.017 -0.004 0.227 H51 C5 #8 C6 5 1 1 0 110.141 -0.408 0.003 0.000 0.070 C6 C5 #8 H52 1 1 5 0 109.375 -1.174 0.017 -0.011 0.227 H52 C5 #8 C6 5 1 1 0 109.375 -1.174 0.005 -0.001 0.070 H51 C5 #8 H52 5 1 5 0 106.901 -1.935 0.003 -0.001 0.115 H52 C5 #8 H51 5 1 5 0 106.901 -1.935 0.005 -0.003 0.115 C5 C6 #9 C7 1 1 1 0 109.879 0.271 0.017 0.002 0.206 C7 C6 #9 C5 1 1 1 0 109.879 0.271 0.016 0.002 0.206 C5 C6 #9 H61 1 1 5 0 109.575 -0.974 0.017 -0.009 0.227 H61 C6 #9 C5 5 1 1 0 109.575 -0.974 0.004 -0.001 0.070 C5 C6 #9 H62 1 1 5 0 110.350 -0.199 0.017 -0.002 0.227 H62 C6 #9 C5 5 1 1 0 110.350 -0.199 0.002 0.000 0.070 C7 C6 #9 H61 1 1 5 0 109.892 -0.657 0.016 -0.006 0.227 H61 C6 #9 C7 5 1 1 0 109.892 -0.657 0.004 0.000 0.070 C7 C6 #9 H62 1 1 5 0 109.890 -0.659 0.016 -0.006 0.227 H62 C6 #9 C7 5 1 1 0 109.890 -0.659 0.002 0.000 0.070 H61 C6 #9 H62 5 1 5 0 107.214 -1.622 0.004 -0.002 0.115 H62 C6 #9 H61 5 1 5 0 107.214 -1.622 0.002 -0.001 0.115 C6 C7 #10 C8 1 1 3 0 112.208 4.691 0.016 0.039 0.211 C8 C7 #10 C6 3 1 1 0 112.208 4.691 -0.006 -0.007 0.092 C6 C7 #10 H71 1 1 5 0 109.977 -0.572 0.016 -0.005 0.227 H71 C7 #10 C6 5 1 1 0 109.977 -0.572 0.002 0.000 0.070 C6 C7 #10 H72 1 1 5 0 109.916 -0.633 0.016 -0.006 0.227 H72 C7 #10 C6 5 1 1 0 109.916 -0.633 0.004 0.000 0.070 C8 C7 #10 H71 3 1 5 0 109.314 0.929 -0.006 -0.002 0.157 H71 C7 #10 C8 5 1 3 0 109.314 0.929 0.002 0.001 0.115 C8 C7 #10 H72 3 1 5 0 107.592 -0.793 -0.006 0.002 0.157 H72 C7 #10 C8 5 1 3 0 107.592 -0.793 0.004 -0.001 0.115 H71 C7 #10 H72 5 1 5 0 107.705 -1.131 0.002 -0.001 0.115 H72 C7 #10 H71 5 1 5 0 107.705 -1.131 0.004 -0.001 0.115 O1 C8 #11 N1 6 3 54 0 117.055 6.545 -0.003 -0.014 0.300 N1 C8 #11 O1 54 3 6 0 117.055 6.545 0.011 0.057 0.300 O1 C8 #11 C7 6 3 1 0 119.208 9.492 -0.003 -0.048 0.732 C7 C8 #11 O1 1 3 6 0 119.208 9.492 -0.006 -0.051 0.338 N1 C8 #11 C7 54 3 1 0 123.694 12.372 0.011 0.107 0.300 C7 C8 #11 N1 1 3 54 0 123.694 12.372 -0.006 -0.059 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -4.6260 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N1 C4 C8 #11 1 54 1 3 -1.962 0.002 0.020 C3 N1 C8 C4 #7 1 54 3 1 1.910 0.002 0.020 C4 N1 C8 C3 #6 1 54 3 1 -2.081 0.002 0.020 O1 C8 N1 C7 #10 6 3 54 1 2.012 0.012 0.130 O1 C8 C7 N1 #3 6 3 1 54 -2.053 0.012 0.130 N1 C8 C7 O1 #2 54 3 1 6 2.153 0.013 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0419 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 O1 #2 C8 #11 N1 19 6 3 54 0 -0.875 0.001 0.000 5.500 0.000 SI1 O1 #2 C8 #11 C7 19 6 3 1 0 -178.570 0.003 0.000 5.500 0.000 SI1 C3 #6 N1 #3 C4 19 1 54 1 0 -178.050 0.000 0.000 0.000 0.000 SI1 C3 #6 N1 #3 C8 19 1 54 3 5 -0.238 0.000 0.000 0.000 0.000 O1 SI1 #1 C1 #4 H11 6 19 1 5 0 69.386 0.010 0.000 0.000 0.176 O1 SI1 #1 C1 #4 H12 6 19 1 5 0 -170.615 0.010 0.000 0.000 0.176 O1 SI1 #1 C1 #4 H13 6 19 1 5 0 -50.592 0.010 0.000 0.000 0.176 O1 SI1 #1 C2 #5 H21 6 19 1 5 0 50.590 0.010 0.000 0.000 0.176 O1 SI1 #1 C2 #5 H22 6 19 1 5 0 -69.390 0.010 0.000 0.000 0.176 O1 SI1 #1 C2 #5 H23 6 19 1 5 0 170.603 0.010 0.000 0.000 0.176 O1 SI1 #1 C3 #6 N1 6 19 1 54 5 -0.194 0.179 0.000 0.000 0.179 O1 SI1 #1 C3 #6 H31 6 19 1 5 0 115.195 0.173 0.000 0.000 0.176 O1 SI1 #1 C3 #6 H32 6 19 1 5 0 -115.669 0.174 0.000 0.000 0.176 O1 C8 #11 N1 #3 C3 6 3 54 1 5 0.715 0.002 0.000 12.000 0.000 O1 C8 #11 N1 #3 C4 6 3 54 1 0 178.395 0.006 0.000 8.000 0.000 O1 C8 #11 C7 #10 C6 6 3 1 1 0 -165.457 0.005 -0.117 -0.333 0.202 O1 C8 #11 C7 #10 H71 6 3 1 5 0 -43.174 -0.232 0.000 -0.624 0.330 O1 C8 #11 C7 #10 H72 6 3 1 5 0 73.517 -0.534 0.000 -0.624 0.330 N1 C3 #6 SI1 #1 C1 54 1 19 1 0 -115.873 0.148 0.000 0.000 0.150 N1 C3 #6 SI1 #1 C2 54 1 19 1 0 115.456 0.148 0.000 0.000 0.150 N1 C4 #7 C5 #8 C6 54 1 1 1 0 -46.593 0.035 0.000 0.000 0.300 N1 C4 #7 C5 #8 H51 54 1 1 5 0 -168.377 0.027 0.000 0.000 0.300 N1 C4 #7 C5 #8 H52 54 1 1 5 0 74.432 0.041 0.000 0.000 0.300 N1 C8 #11 C7 #10 C6 54 3 1 1 0 17.010 0.279 0.000 0.400 0.300 N1 C8 #11 C7 #10 H71 54 3 1 5 0 139.293 0.400 0.000 0.400 0.300 N1 C8 #11 C7 #10 H72 54 3 1 5 0 -104.016 0.627 0.000 0.400 0.300 C1 SI1 #1 O1 #2 C8 1 19 6 3 0 115.181 0.148 0.000 0.000 0.150 C1 SI1 #1 C2 #5 H21 1 19 1 5 0 -178.856 0.000 0.000 0.000 0.150 C1 SI1 #1 C2 #5 H22 1 19 1 5 0 61.164 0.000 0.000 0.000 0.150 C1 SI1 #1 C2 #5 H23 1 19 1 5 0 -58.843 0.000 0.000 0.000 0.150 C1 SI1 #1 C3 #6 H31 1 19 1 5 0 -0.484 0.150 0.000 0.000 0.150 C1 SI1 #1 C3 #6 H32 1 19 1 5 0 128.652 0.142 0.000 0.000 0.150 C2 SI1 #1 O1 #2 C8 1 19 6 3 0 -113.989 0.146 0.000 0.000 0.150 C2 SI1 #1 C1 #4 H11 1 19 1 5 0 -61.157 0.000 0.000 0.000 0.150 C2 SI1 #1 C1 #4 H12 1 19 1 5 0 58.841 0.000 0.000 0.000 0.150 C2 SI1 #1 C1 #4 H13 1 19 1 5 0 178.864 0.000 0.000 0.000 0.150 C2 SI1 #1 C3 #6 H31 1 19 1 5 0 -129.154 0.142 0.000 0.000 0.150 C2 SI1 #1 C3 #6 H32 1 19 1 5 0 -0.019 0.150 0.000 0.000 0.150 C3 SI1 #1 O1 #2 C8 1 19 6 3 5 0.578 0.165 0.000 0.000 0.165 C3 SI1 #1 C1 #4 H11 1 19 1 5 0 171.130 0.008 0.000 0.000 0.150 C3 SI1 #1 C1 #4 H12 1 19 1 5 0 -68.871 0.008 0.000 0.000 0.150 C3 SI1 #1 C1 #4 H13 1 19 1 5 0 51.152 0.008 0.000 0.000 0.150 C3 SI1 #1 C2 #5 H21 1 19 1 5 0 -51.129 0.008 0.000 0.000 0.150 C3 SI1 #1 C2 #5 H22 1 19 1 5 0 -171.109 0.008 0.000 0.000 0.150 C3 SI1 #1 C2 #5 H23 1 19 1 5 0 68.884 0.008 0.000 0.000 0.150 C3 N1 #3 C4 #7 C5 1 54 1 1 0 -163.429 0.000 0.000 0.000 0.000 C3 N1 #3 C4 #7 H41 1 54 1 5 0 -42.005 0.000 0.000 0.000 0.000 C3 N1 #3 C4 #7 H42 1 54 1 5 0 75.220 0.000 0.000 0.000 0.000 C3 N1 #3 C8 #11 C7 1 54 3 1 0 178.297 0.007 0.000 8.000 0.000 C4 N1 #3 C3 #6 H31 1 54 1 5 0 62.684 0.000 0.000 0.000 0.000 C4 N1 #3 C3 #6 H32 1 54 1 5 0 -58.627 0.000 0.000 0.000 0.000 C4 N1 #3 C8 #11 C7 1 54 3 1 0 -4.023 0.039 0.000 8.000 0.000 C4 C5 #8 C6 #9 C7 1 1 1 1 0 60.594 0.594 0.103 0.681 0.332 C4 C5 #8 C6 #9 H61 1 1 1 5 0 -60.242 0.003 0.639 -0.630 0.264 C4 C5 #8 C6 #9 H62 1 1 1 5 0 -178.076 0.000 0.639 -0.630 0.264 C5 C4 #7 N1 #3 C8 1 1 54 3 0 18.954 0.000 0.000 0.000 0.000 C5 C6 #9 C7 #10 C8 1 1 1 3 0 -44.281 0.003 0.066 -0.156 0.143 C5 C6 #9 C7 #10 H71 1 1 1 5 0 -166.186 0.006 0.639 -0.630 0.264 C5 C6 #9 C7 #10 H72 1 1 1 5 0 75.398 -0.149 0.639 -0.630 0.264 C6 C5 #8 C4 #7 H41 1 1 1 5 0 -166.480 0.006 0.639 -0.630 0.264 C6 C5 #8 C4 #7 H42 1 1 1 5 0 72.061 -0.127 0.639 -0.630 0.264 C7 C6 #9 C5 #8 H51 1 1 1 5 0 -177.943 0.000 0.639 -0.630 0.264 C7 C6 #9 C5 #8 H52 1 1 1 5 0 -60.736 -0.004 0.639 -0.630 0.264 C8 N1 #3 C3 #6 H31 3 54 1 5 0 -119.504 -0.315 0.000 0.000 -0.315 C8 N1 #3 C3 #6 H32 3 54 1 5 0 119.185 -0.315 0.000 0.000 -0.315 C8 N1 #3 C4 #7 H41 3 54 1 5 0 140.378 -0.234 0.000 0.000 -0.315 C8 N1 #3 C4 #7 H42 3 54 1 5 0 -102.397 -0.253 0.000 0.000 -0.315 C8 C7 #10 C6 #9 H61 3 1 1 5 0 76.363 -0.103 -0.256 0.058 0.000 C8 C7 #10 C6 #9 H62 3 1 1 5 0 -165.887 0.000 -0.256 0.058 0.000 H41 C4 #7 C5 #8 H51 5 1 1 5 0 71.736 -1.035 0.284 -1.386 0.314 H41 C4 #7 C5 #8 H52 5 1 1 5 0 -45.455 -0.419 0.284 -1.386 0.314 H42 C4 #7 C5 #8 H51 5 1 1 5 0 -49.723 -0.551 0.284 -1.386 0.314 H42 C4 #7 C5 #8 H52 5 1 1 5 0 -166.914 -0.032 0.284 -1.386 0.314 H51 C5 #8 C6 #9 H61 5 1 1 5 0 61.221 -0.854 0.284 -1.386 0.314 H51 C5 #8 C6 #9 H62 5 1 1 5 0 -56.613 -0.744 0.284 -1.386 0.314 H52 C5 #8 C6 #9 H61 5 1 1 5 0 178.428 0.000 0.284 -1.386 0.314 H52 C5 #8 C6 #9 H62 5 1 1 5 0 60.595 -0.840 0.284 -1.386 0.314 H61 C6 #9 C7 #10 H71 5 1 1 5 0 -45.542 -0.422 0.284 -1.386 0.314 H61 C6 #9 C7 #10 H72 5 1 1 5 0 -163.958 -0.048 0.284 -1.386 0.314 H62 C6 #9 C7 #10 H71 5 1 1 5 0 72.207 -1.040 0.284 -1.386 0.314 H62 C6 #9 C7 #10 H72 5 1 1 5 0 -46.209 -0.443 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -4.6311 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 4.440 6.842 23.192 -16.350 -2.514 0.111 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 N1 #3 3.957 -0.068 0.094 -0.161 0.461 4.053 0.069 C2 #5 N1 #3 3.953 -0.068 0.095 -0.163 0.462 4.053 0.069 C4 #7 SI1 #1 4.096 -0.052 0.338 -0.389 11.204 4.490 0.107 C4 #7 O1 #2 3.668 -0.066 0.097 -0.163 -10.374 3.771 0.068 C5 #8 SI1 #1 5.052 -0.076 0.023 -0.099 0.000 4.490 0.107 C5 #8 O1 #2 4.154 -0.053 0.019 -0.072 0.000 3.771 0.068 C5 #8 C3 #6 3.871 -0.067 0.084 -0.152 0.000 3.938 0.068 C6 #9 SI1 #1 5.023 -0.078 0.025 -0.102 0.000 4.490 0.107 C6 #9 O1 #2 3.743 -0.068 0.075 -0.142 0.000 3.771 0.068 C6 #9 N1 #3 2.822 2.585 4.014 -1.429 0.000 4.053 0.069 C6 #9 C3 #6 4.323 -0.053 0.020 -0.073 0.000 3.938 0.068 C7 #10 SI1 #1 3.962 0.021 0.505 -0.483 2.041 4.490 0.107 C7 #10 C3 #6 3.801 -0.065 0.106 -0.171 1.048 3.938 0.068 C7 #10 C4 #7 2.960 1.026 1.888 -0.861 1.747 3.938 0.068 C8 #11 C1 #4 3.868 -0.067 0.092 -0.158 -2.502 3.961 0.068 C8 #11 C2 #5 3.857 -0.066 0.095 -0.161 -2.509 3.961 0.068 C8 #11 C5 #8 2.811 2.058 3.299 -1.241 0.000 3.961 0.068 H11 #12 O1 #2 3.283 -0.035 0.041 -0.077 0.000 3.325 0.035 H11 #12 C2 #5 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028 H12 #13 C2 #5 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028 H12 #13 C3 #6 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028 H13 #14 O1 #2 3.145 -0.030 0.071 -0.102 0.000 3.325 0.035 H13 #14 N1 #3 3.876 -0.025 0.018 -0.043 0.000 3.763 0.026 H13 #14 C3 #6 3.254 -0.009 0.099 -0.108 0.000 3.599 0.028 H13 #14 C8 #11 3.813 -0.025 0.015 -0.040 0.000 3.633 0.027 H21 #15 O1 #2 3.145 -0.030 0.071 -0.102 0.000 3.325 0.035 H21 #15 N1 #3 3.869 -0.025 0.018 -0.043 0.000 3.763 0.026 H21 #15 C3 #6 3.253 -0.009 0.099 -0.109 0.000 3.599 0.028 H21 #15 C8 #11 3.796 -0.026 0.016 -0.041 0.000 3.633 0.027 H22 #16 O1 #2 3.283 -0.035 0.041 -0.077 0.000 3.325 0.035 H22 #16 C1 #4 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028 H23 #17 C1 #4 3.318 -0.018 0.078 -0.095 0.000 3.599 0.028 H23 #17 C3 #6 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028 H31 #18 O1 #2 3.311 -0.035 0.037 -0.072 0.000 3.325 0.035 H31 #18 C1 #4 3.099 0.028 0.177 -0.149 0.000 3.599 0.028 H31 #18 C4 #7 2.851 0.197 0.451 -0.255 0.000 3.599 0.028 H31 #18 C8 #11 3.074 0.049 0.212 -0.163 0.000 3.633 0.027 H31 #18 H13 #14 2.992 -0.021 0.020 -0.041 0.000 2.970 0.022 H32 #19 O1 #2 3.316 -0.035 0.036 -0.072 0.000 3.325 0.035 H32 #19 C2 #5 3.101 0.027 0.176 -0.148 0.000 3.599 0.028 H32 #19 C4 #7 2.822 0.232 0.503 -0.272 0.000 3.599 0.028 H32 #19 C8 #11 3.072 0.050 0.213 -0.163 0.000 3.633 0.027 H32 #19 H21 #15 2.996 -0.021 0.019 -0.041 0.000 2.970 0.022 H41 #20 SI1 #1 4.434 -0.032 0.022 -0.054 0.000 4.290 0.033 H41 #20 C3 #6 2.709 0.416 0.769 -0.353 0.000 3.599 0.028 H41 #20 C6 #9 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H41 #20 C7 #10 3.859 -0.024 0.011 -0.036 0.000 3.599 0.028 H41 #20 C8 #11 3.235 -0.001 0.116 -0.117 0.000 3.633 0.027 H41 #20 H31 #18 2.555 0.022 0.137 -0.115 0.000 2.970 0.022 H41 #20 H32 #19 2.966 -0.022 0.022 -0.043 0.000 2.970 0.022 H42 #21 SI1 #1 4.472 -0.031 0.020 -0.051 0.000 4.290 0.033 H42 #21 C3 #6 2.927 0.123 0.338 -0.215 0.000 3.599 0.028 H42 #21 C6 #9 2.871 0.175 0.418 -0.243 0.000 3.599 0.028 H42 #21 C7 #10 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028 H42 #21 C8 #11 3.022 0.076 0.257 -0.182 0.000 3.633 0.027 H42 #21 H32 #19 2.751 -0.015 0.056 -0.071 0.000 2.970 0.022 H51 #22 N1 #3 3.413 -0.010 0.088 -0.098 0.000 3.763 0.026 H51 #22 C7 #10 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028 H51 #22 C8 #11 3.858 -0.024 0.013 -0.037 0.000 3.633 0.027 H51 #22 H41 #20 2.576 0.016 0.125 -0.109 0.000 2.970 0.022 H51 #22 H42 #21 2.446 0.074 0.227 -0.152 0.000 2.970 0.022 H52 #23 N1 #3 2.846 0.362 0.679 -0.317 0.000 3.763 0.026 H52 #23 C7 #10 2.733 0.370 0.704 -0.334 0.000 3.599 0.028 H52 #23 C8 #11 3.078 0.047 0.209 -0.161 0.000 3.633 0.027 H52 #23 H41 #20 2.417 0.094 0.258 -0.164 0.000 2.970 0.022 H52 #23 H42 #21 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H61 #24 N1 #3 3.109 0.083 0.263 -0.180 0.000 3.763 0.026 H61 #24 C4 #7 2.750 0.340 0.661 -0.321 0.000 3.599 0.028 H61 #24 C8 #11 2.887 0.184 0.428 -0.244 0.000 3.633 0.027 H61 #24 H42 #21 2.675 -0.006 0.079 -0.085 0.000 2.970 0.022 H61 #24 H51 #22 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H61 #24 H52 #23 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H62 #25 N1 #3 3.860 -0.025 0.019 -0.044 0.000 3.763 0.026 H62 #25 C4 #7 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028 H62 #25 C8 #11 3.427 -0.023 0.057 -0.080 0.000 3.633 0.027 H62 #25 H51 #22 2.482 0.053 0.191 -0.138 0.000 2.970 0.022 H62 #25 H52 #23 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H71 #26 SI1 #1 4.265 -0.033 0.036 -0.069 0.000 4.290 0.033 H71 #26 O1 #2 2.640 0.238 0.553 -0.315 0.000 3.325 0.035 H71 #26 N1 #3 3.238 0.027 0.165 -0.138 0.000 3.763 0.026 H71 #26 C4 #7 3.858 -0.024 0.011 -0.036 0.000 3.599 0.028 H71 #26 C5 #8 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028 H71 #26 H61 #24 2.407 0.101 0.270 -0.169 0.000 2.970 0.022 H71 #26 H62 #25 2.575 0.016 0.126 -0.109 0.000 2.970 0.022 H72 #27 SI1 #1 4.331 -0.033 0.030 -0.063 0.000 4.290 0.033 H72 #27 O1 #2 2.814 0.062 0.271 -0.209 0.000 3.325 0.035 H72 #27 N1 #3 3.035 0.134 0.344 -0.210 0.000 3.763 0.026 H72 #27 C4 #7 3.532 -0.028 0.036 -0.063 0.000 3.599 0.028 H72 #27 C5 #8 2.865 0.181 0.428 -0.246 0.000 3.599 0.028 H72 #27 H52 #23 2.668 -0.005 0.082 -0.087 0.000 2.970 0.022 H72 #27 H61 #24 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H72 #27 H62 #25 2.410 0.099 0.267 -0.168 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-((2-(DIAMINOMETHYLENEAMINO)-1,3-THIAZOL-4-YL)METHYLTHIO)- 981051413 New Structure Name/Conformational Index: FOGVIG01 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 9 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=N N2 #2 NC=N C1 #3 CGD N3 #4 N=C C2 #5 C5A N4 #6 N5B C3 #7 C5B C4 #8 C5A S1 #9 STHI C5 #10 CR S2 #11 S C6 #12 CR C7 #13 CR C8 #14 C=N N5 #15 N=C S3 #16 SO2N O1 #17 O2S O2 #18 O2S N6 #19 NSO2 N7 #20 NC=N H1 #21 HNCN H2 #22 HNCN H3 #23 HNCN H4 #24 HNCN H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HNSO H13 #33 HNSO H14 #34 HNCN H15 #35 HNCN OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 N2 #2 40 C1 #3 3 N3 #4 9 C2 #5 63 N4 #6 66 C3 #7 64 C4 #8 63 S1 #9 44 C5 #10 1 S2 #11 15 C6 #12 1 C7 #13 1 C8 #14 3 N5 #15 9 S3 #16 18 O1 #17 32 O2 #18 32 N6 #19 43 N7 #20 40 H1 #21 28 H2 #22 28 H3 #23 28 H4 #24 28 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 28 H13 #33 28 H14 #34 28 H15 #35 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 N3 #4 0.000 C2 #5 0.000 N4 #6 0.000 C3 #7 0.000 C4 #8 0.000 S1 #9 0.000 C5 #10 0.000 S2 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 N5 #15 0.000 S3 #16 0.000 O1 #17 0.000 O2 #18 0.000 N6 #19 0.000 N7 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.850 N2 #2 -0.850 C1 #3 0.550 N3 #4 -0.576 C2 #5 0.504 N4 #6 -0.565 C3 #7 0.046 C4 #8 -0.110 S1 #9 -0.080 C5 #10 0.411 S2 #11 -0.460 C6 #12 0.230 C7 #13 0.061 C8 #14 0.439 N5 #15 -0.638 S3 #16 1.626 O1 #17 -0.650 O2 #18 -0.650 N6 #19 -0.978 N7 #20 -0.850 H1 #21 0.400 H2 #22 0.400 H3 #23 0.400 H4 #24 0.400 H5 #25 0.150 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.420 H13 #33 0.420 H14 #34 0.400 H15 #35 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -287.57890 Bond Stretching 2.02065 Angle Bending 17.60639 Out-of-Plane Bending -2.97603 Stretch-Bend 0.89176 Bond Torsion Rotatable Bonds 18.81824 Ring Bonds 0.01138 Total Torsion 18.82962 Nonbonded vdW Repulsion 45.52776 vdW Attraction -30.90452 Net vdW 14.62325 Electrostatic -338.57454 RMS gradient = 3.04E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #3 40 3 0 1.356 1.370 -0.014 0.087 6.110 N1 #1 H1 #21 40 28 0 1.015 1.018 -0.003 0.004 6.576 N1 #1 H2 #22 40 28 0 1.013 1.018 -0.005 0.012 6.576 N2 #2 C1 #3 40 3 0 1.357 1.370 -0.013 0.076 6.110 N2 #2 H3 #23 40 28 0 1.024 1.018 0.006 0.019 6.576 N2 #2 H4 #24 40 28 0 1.013 1.018 -0.005 0.013 6.576 C1 #3 N3 #4 3 9 0 1.289 1.290 -0.001 0.001 10.077 N3 #4 C2 #5 9 63 1 1.358 1.345 0.013 0.082 6.824 C2 #5 N4 #6 63 66 0 1.322 1.313 0.009 0.043 8.326 C2 #5 S1 #9 63 44 0 1.730 1.717 0.013 0.044 3.589 N4 #6 C3 #7 66 64 0 1.389 1.369 0.020 0.124 4.456 C3 #7 C4 #8 64 63 0 1.381 1.377 0.004 0.007 7.118 C3 #7 C5 #10 64 1 0 1.495 1.469 0.026 0.205 4.518 C4 #8 S1 #9 63 44 0 1.709 1.717 -0.008 0.015 3.589 C4 #8 H5 #25 63 5 0 1.081 1.080 0.001 0.001 5.531 C5 #10 S2 #11 1 15 0 1.829 1.805 0.024 0.114 2.893 C5 #10 H6 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #10 H7 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 S2 #11 C6 #12 15 1 0 1.829 1.805 0.024 0.117 2.893 C6 #12 C7 #13 1 1 0 1.525 1.508 0.017 0.088 4.258 C6 #12 H8 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #12 H9 #29 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #13 C8 #14 1 3 0 1.525 1.492 0.033 0.303 4.190 C7 #13 H10 #30 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #13 H11 #31 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #14 N5 #15 3 9 0 1.289 1.290 -0.001 0.001 10.077 C8 #14 N7 #20 3 40 0 1.371 1.370 0.001 0.001 6.110 N5 #15 S3 #16 9 18 0 1.603 1.626 -0.023 0.174 4.465 S3 #16 O1 #17 18 32 0 1.446 1.450 -0.004 0.016 10.748 S3 #16 O2 #18 18 32 0 1.448 1.450 -0.002 0.002 10.748 S3 #16 N6 #19 18 43 0 1.672 1.710 -0.038 0.375 3.301 N6 #19 H12 #32 43 28 0 1.019 1.028 -0.009 0.036 6.265 N6 #19 H13 #33 43 28 0 1.020 1.028 -0.008 0.030 6.265 N7 #20 H14 #34 40 28 0 1.023 1.018 0.005 0.013 6.576 N7 #20 H15 #35 40 28 0 1.016 1.018 -0.002 0.002 6.576 TOTAL BOND STRAIN ENERGY = 2.0206 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 3 40 28 0 110.658 114.808 -4.150 0.272 0.700 C1 N1 #1 H2 3 40 28 0 111.841 114.808 -2.967 0.138 0.700 H1 N1 #1 H2 28 40 28 0 111.094 109.160 1.934 0.045 0.560 C1 N2 #2 H3 3 40 28 0 110.640 114.808 -4.168 0.274 0.700 C1 N2 #2 H4 3 40 28 0 112.107 114.808 -2.701 0.114 0.700 H3 N2 #2 H4 28 40 28 0 109.736 109.160 0.576 0.004 0.560 N1 C1 #3 N2 40 3 40 0 109.098 117.002 -7.904 1.656 1.146 N1 C1 #3 N3 40 3 9 0 120.326 128.078 -7.752 1.172 0.844 N2 C1 #3 N3 40 3 9 0 130.571 128.078 2.493 0.113 0.844 C1 N3 #4 C2 3 9 63 1 118.623 109.989 8.634 1.915 1.247 N3 C2 #5 N4 9 63 66 1 128.441 133.020 -4.579 0.433 0.912 N3 C2 #5 S1 9 63 44 1 117.755 124.598 -6.843 1.036 0.963 N4 C2 #5 S1 66 63 44 0 113.798 114.516 -0.718 0.010 0.854 C2 N4 #6 C3 63 66 64 0 111.352 103.779 7.573 1.436 1.206 N4 C3 #7 C4 66 64 63 0 114.298 111.621 2.677 0.160 1.038 N4 C3 #7 C5 66 64 1 0 119.405 120.685 -1.280 0.035 0.952 C4 C3 #7 C5 63 64 1 0 126.288 128.041 -1.753 0.053 0.776 C3 C4 #8 S1 64 63 44 0 110.240 108.480 1.760 0.057 0.853 C3 C4 #8 H5 64 63 5 0 128.717 131.721 -3.004 0.117 0.577 S1 C4 #8 H5 44 63 5 0 121.042 126.141 -5.099 0.232 0.393 C2 S1 #9 C4 63 44 63 0 90.305 88.495 1.810 0.139 1.962 C3 C5 #10 S2 64 1 15 0 113.258 110.703 2.555 0.149 1.059 C3 C5 #10 H6 64 1 5 0 111.348 110.457 0.891 0.011 0.622 C3 C5 #10 H7 64 1 5 0 108.536 110.457 -1.921 0.051 0.622 S2 C5 #10 H6 15 1 5 0 109.442 109.609 -0.167 0.000 0.576 S2 C5 #10 H7 15 1 5 0 107.248 109.609 -2.361 0.072 0.576 H6 C5 #10 H7 5 1 5 0 106.711 108.836 -2.125 0.052 0.516 C5 S2 #11 C6 1 15 1 0 100.627 97.335 3.292 0.384 1.654 S2 C6 #12 C7 15 1 1 0 112.483 107.397 5.086 0.406 0.743 S2 C6 #12 H8 15 1 5 0 106.483 109.609 -3.126 0.126 0.576 S2 C6 #12 H9 15 1 5 0 111.171 109.609 1.562 0.030 0.576 C7 C6 #12 H8 1 1 5 0 108.413 110.549 -2.136 0.065 0.636 C7 C6 #12 H9 1 1 5 0 111.300 110.549 0.751 0.008 0.636 H8 C6 #12 H9 5 1 5 0 106.661 108.836 -2.175 0.054 0.516 C6 C7 #13 C8 1 1 3 0 112.622 107.517 5.105 0.428 0.777 C6 C7 #13 H10 1 1 5 0 108.879 110.549 -1.670 0.039 0.636 C6 C7 #13 H11 1 1 5 0 110.912 110.549 0.363 0.002 0.636 C8 C7 #13 H10 3 1 5 0 107.212 108.385 -1.173 0.020 0.650 C8 C7 #13 H11 3 1 5 0 110.310 108.385 1.925 0.052 0.650 H10 C7 #13 H11 5 1 5 0 106.648 108.836 -2.188 0.055 0.516 C7 C8 #14 N5 1 3 9 0 115.752 119.788 -4.036 0.359 0.978 C7 C8 #14 N7 1 3 40 0 115.809 118.457 -2.648 0.153 0.979 N5 C8 #14 N7 9 3 40 0 128.438 128.078 0.360 0.002 0.844 C8 N5 #15 S3 3 9 18 0 123.809 114.743 9.066 2.034 1.205 N5 S3 #16 O1 9 18 32 0 108.247 109.945 -1.698 0.101 1.583 N5 S3 #16 O2 9 18 32 0 111.255 109.945 1.310 0.059 1.583 N5 S3 #16 N6 9 18 43 0 107.473 109.227 -1.754 0.090 1.323 O1 S3 #16 O2 32 18 32 0 119.713 120.924 -1.211 0.051 1.569 O1 S3 #16 N6 32 18 43 0 104.143 108.548 -4.405 0.688 1.569 O2 S3 #16 N6 32 18 43 0 105.124 108.548 -3.424 0.413 1.569 S3 N6 #19 H12 18 43 28 0 108.993 116.881 -7.888 0.904 0.628 S3 N6 #19 H13 18 43 28 0 108.395 116.881 -8.486 1.050 0.628 H12 N6 #19 H13 28 43 28 0 112.306 112.596 -0.290 0.001 0.477 C8 N7 #20 H14 3 40 28 0 115.927 114.808 1.119 0.019 0.700 C8 N7 #20 H15 3 40 28 0 117.474 114.808 2.666 0.107 0.700 H14 N7 #20 H15 28 40 28 0 112.820 109.160 3.660 0.160 0.560 TOTAL ANGLE STRAIN ENERGY = 17.6064 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 3 40 28 0 110.658 -4.150 -0.014 0.033 0.228 H1 N1 #1 C1 28 40 3 0 110.658 -4.150 -0.003 0.003 0.104 C1 N1 #1 H2 3 40 28 0 111.841 -2.967 -0.014 0.024 0.228 H2 N1 #1 C1 28 40 3 0 111.841 -2.967 -0.005 0.004 0.104 H1 N1 #1 H2 28 40 28 0 111.094 1.934 -0.003 -0.001 0.094 H2 N1 #1 H1 28 40 28 0 111.094 1.934 -0.005 -0.002 0.094 C1 N2 #2 H3 3 40 28 0 110.640 -4.168 -0.013 0.031 0.228 H3 N2 #2 C1 28 40 3 0 110.640 -4.168 0.006 -0.007 0.104 C1 N2 #2 H4 3 40 28 0 112.107 -2.701 -0.013 0.020 0.228 H4 N2 #2 C1 28 40 3 0 112.107 -2.701 -0.005 0.004 0.104 H3 N2 #2 H4 28 40 28 0 109.736 0.576 0.006 0.001 0.094 H4 N2 #2 H3 28 40 28 0 109.736 0.576 -0.005 -0.001 0.094 N1 C1 #3 N2 40 3 40 0 109.098 -7.904 -0.014 0.133 0.482 N2 C1 #3 N1 40 3 40 0 109.098 -7.904 -0.013 0.124 0.482 N1 C1 #3 N3 40 3 9 0 120.326 -7.752 -0.014 0.070 0.260 N3 C1 #3 N1 9 3 40 0 120.326 -7.752 -0.001 0.016 0.680 N2 C1 #3 N3 40 3 9 0 130.571 2.493 -0.013 -0.021 0.260 N3 C1 #3 N2 9 3 40 0 130.571 2.493 -0.001 -0.005 0.680 C1 N3 #4 C2 3 9 63 2 118.623 8.634 -0.001 -0.008 0.300 C2 N3 #4 C1 63 9 3 2 118.623 8.634 0.013 0.085 0.300 N3 C2 #5 N4 9 63 66 1 128.441 -4.579 0.013 -0.045 0.300 N4 C2 #5 N3 66 63 9 1 128.441 -4.579 0.009 -0.030 0.300 N3 C2 #5 S1 9 63 44 1 117.755 -6.843 0.013 -0.068 0.300 S1 C2 #5 N3 44 63 9 1 117.755 -6.843 0.013 -0.114 0.500 N4 C2 #5 S1 66 63 44 0 113.798 -0.718 0.009 -0.006 0.365 S1 C2 #5 N4 44 63 66 0 113.798 -0.718 0.013 -0.013 0.542 C2 N4 #6 C3 63 66 64 0 111.352 7.573 0.009 0.035 0.213 C3 N4 #6 C2 64 66 63 0 111.352 7.573 0.020 -0.066 -0.173 N4 C3 #7 C4 66 64 63 0 114.298 2.677 0.020 0.011 0.078 C4 C3 #7 N4 63 64 66 0 114.298 2.677 0.004 0.004 0.171 N4 C3 #7 C5 66 64 1 0 119.405 -1.280 0.020 -0.019 0.300 C5 C3 #7 N4 1 64 66 0 119.405 -1.280 0.026 -0.025 0.300 C4 C3 #7 C5 63 64 1 0 126.288 -1.753 0.004 -0.005 0.300 C5 C3 #7 C4 1 64 63 0 126.288 -1.753 0.026 -0.034 0.300 C3 C4 #8 S1 64 63 44 0 110.240 1.760 0.004 0.007 0.426 S1 C4 #8 C3 44 63 64 0 110.240 1.760 -0.008 -0.019 0.581 C3 C4 #8 H5 64 63 5 0 128.717 -3.004 0.004 -0.011 0.370 H5 C4 #8 C3 5 63 64 0 128.717 -3.004 0.001 -0.001 0.055 S1 C4 #8 H5 44 63 5 0 121.042 -5.099 -0.008 0.043 0.446 H5 C4 #8 S1 5 63 44 0 121.042 -5.099 0.001 0.000 -0.015 C2 S1 #9 C4 63 44 63 0 90.305 1.810 0.013 0.036 0.591 C4 S1 #9 C2 63 44 63 0 90.305 1.810 -0.008 -0.020 0.591 C3 C5 #10 S2 64 1 15 0 113.258 2.555 0.026 0.050 0.300 S2 C5 #10 C3 15 1 64 0 113.258 2.555 0.024 0.077 0.500 C3 C5 #10 H6 64 1 5 0 111.348 0.891 0.026 0.017 0.300 H6 C5 #10 C3 5 1 64 0 111.348 0.891 0.000 0.000 0.100 C3 C5 #10 H7 64 1 5 0 108.536 -1.921 0.026 -0.037 0.300 H7 C5 #10 C3 5 1 64 0 108.536 -1.921 0.003 -0.001 0.100 S2 C5 #10 H6 15 1 5 0 109.442 -0.167 0.024 -0.003 0.255 H6 C5 #10 S2 5 1 15 0 109.442 -0.167 0.000 0.000 0.018 S2 C5 #10 H7 15 1 5 0 107.248 -2.361 0.024 -0.036 0.255 H7 C5 #10 S2 5 1 15 0 107.248 -2.361 0.003 0.000 0.018 H6 C5 #10 H7 5 1 5 0 106.711 -2.125 0.000 0.000 0.115 H7 C5 #10 H6 5 1 5 0 106.711 -2.125 0.003 -0.002 0.115 C5 S2 #11 C6 1 15 1 0 100.627 3.292 0.024 0.025 0.125 C6 S2 #11 C5 1 15 1 0 100.627 3.292 0.024 0.025 0.125 S2 C6 #12 C7 15 1 1 0 112.483 5.086 0.024 0.067 0.217 C7 C6 #12 S2 1 1 15 0 112.483 5.086 0.017 0.031 0.139 S2 C6 #12 H8 15 1 5 0 106.483 -3.126 0.024 -0.049 0.255 H8 C6 #12 S2 5 1 15 0 106.483 -3.126 0.002 0.000 0.018 S2 C6 #12 H9 15 1 5 0 111.171 1.562 0.024 0.024 0.255 H9 C6 #12 S2 5 1 15 0 111.171 1.562 0.000 0.000 0.018 C7 C6 #12 H8 1 1 5 0 108.413 -2.136 0.017 -0.021 0.227 H8 C6 #12 C7 5 1 1 0 108.413 -2.136 0.002 -0.001 0.070 C7 C6 #12 H9 1 1 5 0 111.300 0.751 0.017 0.007 0.227 H9 C6 #12 C7 5 1 1 0 111.300 0.751 0.000 0.000 0.070 H8 C6 #12 H9 5 1 5 0 106.661 -2.175 0.002 -0.002 0.115 H9 C6 #12 H8 5 1 5 0 106.661 -2.175 0.000 0.000 0.115 C6 C7 #13 C8 1 1 3 0 112.622 5.105 0.017 0.047 0.211 C8 C7 #13 C6 3 1 1 0 112.622 5.105 0.033 0.039 0.092 C6 C7 #13 H10 1 1 5 0 108.879 -1.670 0.017 -0.016 0.227 H10 C7 #13 C6 5 1 1 0 108.879 -1.670 0.004 -0.001 0.070 C6 C7 #13 H11 1 1 5 0 110.912 0.363 0.017 0.004 0.227 H11 C7 #13 C6 5 1 1 0 110.912 0.363 0.003 0.000 0.070 C8 C7 #13 H10 3 1 5 0 107.212 -1.173 0.033 -0.015 0.157 H10 C7 #13 C8 5 1 3 0 107.212 -1.173 0.004 -0.001 0.115 C8 C7 #13 H11 3 1 5 0 110.310 1.925 0.033 0.025 0.157 H11 C7 #13 C8 5 1 3 0 110.310 1.925 0.003 0.002 0.115 H10 C7 #13 H11 5 1 5 0 106.648 -2.188 0.004 -0.003 0.115 H11 C7 #13 H10 5 1 5 0 106.648 -2.188 0.003 -0.002 0.115 C7 C8 #14 N5 1 3 9 0 115.752 -4.036 0.033 -0.100 0.300 N5 C8 #14 C7 9 3 1 0 115.752 -4.036 -0.001 0.003 0.300 C7 C8 #14 N7 1 3 40 0 115.809 -2.648 0.033 -0.065 0.300 N7 C8 #14 C7 40 3 1 0 115.809 -2.648 0.001 -0.002 0.300 N5 C8 #14 N7 9 3 40 0 128.438 0.360 -0.001 -0.001 0.680 N7 C8 #14 N5 40 3 9 0 128.438 0.360 0.001 0.000 0.260 C8 N5 #15 S3 3 9 18 0 123.809 9.066 -0.001 -0.006 0.300 S3 N5 #15 C8 18 9 3 0 123.809 9.066 -0.023 -0.259 0.500 N5 S3 #16 O1 9 18 32 0 108.247 -1.698 -0.023 0.029 0.300 O1 S3 #16 N5 32 18 9 0 108.247 -1.698 -0.004 0.006 0.300 N5 S3 #16 O2 9 18 32 0 111.255 1.310 -0.023 -0.022 0.300 O2 S3 #16 N5 32 18 9 0 111.255 1.310 -0.002 -0.002 0.300 N5 S3 #16 N6 9 18 43 0 107.473 -1.754 -0.023 0.030 0.300 N6 S3 #16 N5 43 18 9 0 107.473 -1.754 -0.038 0.051 0.300 O1 S3 #16 O2 32 18 32 0 119.713 -1.211 -0.004 0.005 0.404 O2 S3 #16 O1 32 18 32 0 119.713 -1.211 -0.002 0.002 0.404 O1 S3 #16 N6 32 18 43 0 104.143 -4.405 -0.004 0.019 0.384 N6 S3 #16 O1 43 18 32 0 104.143 -4.405 -0.038 0.119 0.281 O2 S3 #16 N6 32 18 43 0 105.124 -3.424 -0.002 0.005 0.384 N6 S3 #16 O2 43 18 32 0 105.124 -3.424 -0.038 0.092 0.281 S3 N6 #19 H12 18 43 28 0 108.993 -7.888 -0.038 0.265 0.350 H12 N6 #19 S3 28 43 18 0 108.993 -7.888 -0.009 0.009 0.050 S3 N6 #19 H13 18 43 28 0 108.395 -8.486 -0.038 0.285 0.350 H13 N6 #19 S3 28 43 18 0 108.395 -8.486 -0.008 0.009 0.050 H12 N6 #19 H13 28 43 28 0 112.306 -0.290 -0.009 0.001 0.150 H13 N6 #19 H12 28 43 28 0 112.306 -0.290 -0.008 0.001 0.150 C8 N7 #20 H14 3 40 28 0 115.927 1.119 0.001 0.001 0.228 H14 N7 #20 C8 28 40 3 0 115.927 1.119 0.005 0.002 0.104 C8 N7 #20 H15 3 40 28 0 117.474 2.666 0.001 0.002 0.228 H15 N7 #20 C8 28 40 3 0 117.474 2.666 -0.002 -0.001 0.104 H14 N7 #20 H15 28 40 28 0 112.820 3.660 0.005 0.004 0.094 H15 N7 #20 H14 28 40 28 0 112.820 3.660 -0.002 -0.002 0.094 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8918 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 H1 H2 #22 3 40 28 28 -49.956 -0.383 -0.007 C1 N1 H2 H1 #21 3 40 28 28 50.508 -0.391 -0.007 H1 N1 H2 C1 #3 28 40 28 3 -50.154 -0.386 -0.007 C1 N2 H3 H4 #24 3 40 28 28 -51.105 -0.401 -0.007 C1 N2 H4 H3 #23 3 40 28 28 51.826 -0.412 -0.007 H3 N2 H4 C1 #3 28 40 28 3 -50.696 -0.394 -0.007 N1 C1 N2 N3 #4 40 3 40 9 -0.689 0.001 0.057 N1 C1 N3 N2 #2 40 3 9 40 0.754 0.001 0.057 N2 C1 N3 N1 #1 40 3 9 40 -0.857 0.001 0.057 N3 C2 N4 S1 #9 9 63 66 44 0.863 0.001 0.050 N3 C2 S1 N4 #6 9 63 44 66 -0.764 0.001 0.050 N4 C2 S1 N3 #4 66 63 44 9 0.739 0.001 0.050 N4 C3 C4 C5 #10 66 64 63 1 0.886 0.001 0.040 N4 C3 C5 C4 #8 66 64 1 63 -0.927 0.001 0.040 C4 C3 C5 N4 #6 63 64 1 66 1.002 0.001 0.040 C3 C4 S1 H5 #25 64 63 44 5 -0.324 0.000 0.014 C3 C4 H5 S1 #9 64 63 5 44 0.389 0.000 0.014 S1 C4 H5 C3 #7 44 63 5 64 -0.354 0.000 0.014 C7 C8 N5 N7 #20 1 3 9 40 0.311 0.000 0.130 C7 C8 N7 N5 #15 1 3 40 9 -0.311 0.000 0.130 N5 C8 N7 C7 #13 9 3 40 1 0.358 0.000 0.130 S3 N6 H12 H13 #33 18 43 28 28 -53.147 0.000 0.000 S3 N6 H13 H12 #32 18 43 28 28 52.879 0.000 0.000 H12 N6 H13 S3 #16 28 43 28 18 -54.867 0.000 0.000 C8 N7 H14 H15 #35 3 40 28 28 36.717 -0.207 -0.007 C8 N7 H15 H14 #34 3 40 28 28 -37.304 -0.214 -0.007 H14 N7 H15 C8 #14 28 40 28 3 35.687 -0.195 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.9760 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #3 N2 #2 H3 40 3 40 28 0 -170.747 0.127 0.178 3.149 0.778 N1 C1 #3 N2 #2 H4 40 3 40 28 0 -47.893 1.958 0.178 3.149 0.778 N1 C1 #3 N3 #4 C2 40 3 9 63 0 179.025 0.005 0.000 16.000 0.000 N2 C1 #3 N1 #1 H1 40 3 40 28 0 -167.278 0.238 0.178 3.149 0.778 N2 C1 #3 N1 #1 H2 40 3 40 28 0 -42.841 1.757 0.178 3.149 0.778 N2 C1 #3 N3 #4 C2 40 3 9 63 0 -1.968 0.019 0.000 16.000 0.000 C1 N3 #4 C2 #5 N4 3 9 63 66 1 -6.729 0.025 0.000 1.800 0.000 C1 N3 #4 C2 #5 S1 3 9 63 44 1 174.247 0.018 0.000 1.800 0.000 N3 C1 #3 N1 #1 H1 9 3 40 28 0 11.924 1.289 1.496 4.369 -0.417 N3 C1 #3 N1 #1 H2 9 3 40 28 0 136.361 1.942 1.496 4.369 -0.417 N3 C1 #3 N2 #2 H3 9 3 40 28 0 10.160 1.232 1.496 4.369 -0.417 N3 C1 #3 N2 #2 H4 9 3 40 28 0 133.014 2.203 1.496 4.369 -0.417 N3 C2 #5 N4 #6 C3 9 63 66 64 0 -178.622 0.004 0.000 7.000 0.000 N3 C2 #5 S1 #9 C4 9 63 44 63 0 179.240 0.001 0.000 7.000 0.000 C2 N4 #6 C3 #7 C4 63 66 64 63 0 -0.891 0.002 0.000 7.000 0.000 C2 N4 #6 C3 #7 C5 63 66 64 1 0 -179.874 0.000 0.000 7.000 0.000 C2 S1 #9 C4 #8 C3 63 44 63 64 0 -0.562 0.001 0.000 7.000 0.000 C2 S1 #9 C4 #8 H5 63 44 63 5 0 179.816 0.000 0.000 7.000 0.000 N4 C2 #5 S1 #9 C4 66 63 44 63 0 0.075 0.000 0.000 7.000 0.000 N4 C3 #7 C4 #8 S1 66 64 63 44 0 0.935 0.002 0.000 7.000 0.000 N4 C3 #7 C4 #8 H5 66 64 63 5 0 -179.479 0.001 0.000 7.000 0.000 N4 C3 #7 C5 #10 S2 66 64 1 15 0 -59.793 0.000 0.000 0.000 0.000 N4 C3 #7 C5 #10 H6 66 64 1 5 0 176.359 0.000 0.000 0.000 0.000 N4 C3 #7 C5 #10 H7 66 64 1 5 0 59.187 0.000 0.000 0.000 0.000 C3 N4 #6 C2 #5 S1 64 66 63 44 0 0.435 0.000 0.000 7.000 0.000 C3 C5 #10 S2 #11 C6 64 1 15 1 0 -64.564 0.006 0.000 0.000 0.400 C4 C3 #7 C5 #10 S2 63 64 1 15 0 121.356 0.000 0.000 0.000 0.000 C4 C3 #7 C5 #10 H6 63 64 1 5 0 -2.491 0.000 0.000 0.000 0.000 C4 C3 #7 C5 #10 H7 63 64 1 5 0 -119.664 0.000 0.000 0.000 0.000 S1 C4 #8 C3 #7 C5 44 63 64 1 0 179.836 0.000 0.000 7.000 0.000 C5 C3 #7 C4 #8 H5 1 64 63 5 0 -0.578 0.001 0.000 7.000 0.000 C5 S2 #11 C6 #12 C7 1 15 1 1 0 -100.512 0.039 -1.047 0.170 0.398 C5 S2 #11 C6 #12 H8 1 15 1 5 0 140.871 0.362 1.143 -0.231 0.447 C5 S2 #11 C6 #12 H9 1 15 1 5 0 25.070 1.328 1.143 -0.231 0.447 S2 C6 #12 C7 #13 C8 15 1 1 3 0 68.380 0.014 0.000 0.000 0.300 S2 C6 #12 C7 #13 H10 15 1 1 5 0 -172.849 0.007 1.142 -0.644 0.367 S2 C6 #12 C7 #13 H11 15 1 1 5 0 -55.798 0.456 1.142 -0.644 0.367 C6 S2 #11 C5 #10 H6 1 15 1 5 0 60.319 0.680 1.143 -0.231 0.447 C6 S2 #11 C5 #10 H7 1 15 1 5 0 175.716 0.006 1.143 -0.231 0.447 C6 C7 #13 C8 #14 N5 1 1 3 9 0 65.179 0.335 0.000 0.400 0.300 C6 C7 #13 C8 #14 N7 1 1 3 40 0 -114.475 0.625 0.000 0.400 0.300 C7 C8 #14 N5 #15 S3 1 3 9 18 0 -178.613 0.009 0.000 16.000 0.000 C7 C8 #14 N7 #20 H14 1 3 40 28 0 164.013 0.296 0.000 3.900 0.000 C7 C8 #14 N7 #20 H15 1 3 40 28 0 26.379 0.770 0.000 3.900 0.000 C8 C7 #13 C6 #12 H8 3 1 1 5 0 -174.141 0.000 -0.256 0.058 0.000 C8 C7 #13 C6 #12 H9 3 1 1 5 0 -57.132 -0.157 -0.256 0.058 0.000 C8 N5 #15 S3 #16 O1 3 9 18 32 0 147.840 0.000 0.000 0.000 0.000 C8 N5 #15 S3 #16 O2 3 9 18 32 0 14.350 0.000 0.000 0.000 0.000 C8 N5 #15 S3 #16 N6 3 9 18 43 0 -100.228 0.000 0.000 0.000 0.000 N5 C8 #14 C7 #13 H10 9 3 1 5 0 -54.561 0.272 0.000 0.400 0.300 N5 C8 #14 C7 #13 H11 9 3 1 5 0 -170.311 0.030 0.000 0.400 0.300 N5 C8 #14 N7 #20 H14 9 3 40 28 0 -15.590 1.433 1.496 4.369 -0.417 N5 C8 #14 N7 #20 H15 9 3 40 28 0 -153.224 0.793 1.496 4.369 -0.417 N5 S3 #16 N6 #19 H12 9 18 43 28 0 140.145 0.261 0.000 0.000 0.350 N5 S3 #16 N6 #19 H13 9 18 43 28 0 -97.343 0.241 0.000 0.000 0.350 S3 N5 #15 C8 #14 N7 18 9 3 40 0 0.990 0.005 0.000 16.000 0.000 O1 S3 #16 N6 #19 H12 32 18 43 28 0 -105.157 0.514 0.528 0.342 0.000 O1 S3 #16 N6 #19 H13 32 18 43 28 0 17.356 0.546 0.528 0.342 0.000 O2 S3 #16 N6 #19 H12 32 18 43 28 0 21.540 0.556 0.528 0.342 0.000 O2 S3 #16 N6 #19 H13 32 18 43 28 0 144.053 0.168 0.528 0.342 0.000 N7 C8 #14 C7 #13 H10 40 3 1 5 0 125.785 0.556 0.000 0.400 0.300 N7 C8 #14 C7 #13 H11 40 3 1 5 0 10.034 0.292 0.000 0.400 0.300 H8 C6 #12 C7 #13 H10 5 1 1 5 0 -55.371 -0.711 0.284 -1.386 0.314 H8 C6 #12 C7 #13 H11 5 1 1 5 0 61.681 -0.864 0.284 -1.386 0.314 H9 C6 #12 C7 #13 H10 5 1 1 5 0 61.638 -0.863 0.284 -1.386 0.314 H9 C6 #12 C7 #13 H11 5 1 1 5 0 178.690 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 18.8296 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -305.133 14.623 45.528 -30.905 -338.575 18.818 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N1 #1 3.531 0.040 0.375 -0.334 -29.801 4.055 0.068 C2 #5 N2 #2 2.827 2.510 3.904 -1.395 -37.095 4.055 0.068 N4 #6 N1 #1 4.156 -0.054 0.020 -0.074 37.935 3.767 0.070 N4 #6 N2 #2 2.696 1.943 3.165 -1.222 58.109 3.767 0.070 N4 #6 C1 #3 2.802 1.391 2.387 -0.996 -27.154 3.823 0.067 C3 #7 N2 #2 4.057 -0.068 0.067 -0.135 -3.175 4.055 0.068 C3 #7 C1 #3 4.158 -0.066 0.055 -0.121 2.005 4.095 0.067 C3 #7 N3 #4 3.563 0.004 0.293 -0.289 -1.834 4.015 0.066 C4 #8 C1 #3 4.689 -0.044 0.011 -0.055 -4.240 4.095 0.067 C4 #8 N3 #4 3.755 -0.051 0.154 -0.205 4.147 4.015 0.066 S1 #9 N1 #1 4.940 -0.071 0.014 -0.084 4.525 4.162 0.130 S1 #9 N2 #2 4.549 -0.104 0.041 -0.145 4.910 4.162 0.130 S1 #9 C1 #3 3.848 -0.071 0.385 -0.457 -2.811 4.198 0.129 C5 #10 C2 #5 3.633 -0.004 0.277 -0.281 14.011 4.075 0.067 C5 #10 S1 #9 4.006 -0.119 0.219 -0.338 -2.019 4.180 0.128 S2 #11 N2 #2 4.990 -0.067 0.012 -0.079 25.762 4.162 0.130 S2 #11 C2 #5 4.456 -0.126 0.081 -0.207 -17.090 4.286 0.134 S2 #11 N4 #6 3.263 0.688 1.682 -0.995 19.549 4.075 0.118 S2 #11 C4 #8 3.901 -0.060 0.434 -0.494 3.190 4.286 0.134 S2 #11 S1 #9 5.123 -0.155 0.033 -0.188 2.362 4.369 0.268 C6 #12 N4 #6 3.920 -0.065 0.044 -0.109 -10.876 3.795 0.067 C6 #12 C3 #7 3.255 0.406 0.977 -0.572 0.801 4.075 0.067 C6 #12 C4 #8 3.841 -0.055 0.140 -0.196 -2.159 4.075 0.067 C6 #12 S1 #9 4.991 -0.067 0.012 -0.080 -1.212 4.180 0.128 C7 #13 C3 #7 4.429 -0.054 0.023 -0.077 0.209 4.075 0.067 C7 #13 C5 #10 3.702 -0.055 0.148 -0.203 1.664 3.938 0.068 C8 #14 C3 #7 4.420 -0.056 0.025 -0.081 1.507 4.095 0.067 C8 #14 C4 #8 4.641 -0.046 0.013 -0.059 -3.418 4.095 0.067 C8 #14 C5 #10 3.546 -0.010 0.269 -0.279 16.662 3.961 0.068 C8 #14 S2 #11 3.315 0.956 2.154 -1.198 -14.947 4.198 0.129 N5 #15 C3 #7 4.227 -0.061 0.034 -0.095 -2.288 4.015 0.066 N5 #15 C4 #8 4.059 -0.066 0.058 -0.124 5.672 4.015 0.066 N5 #15 C5 #10 3.703 -0.064 0.120 -0.184 -23.201 3.867 0.069 N5 #15 S2 #11 3.969 -0.118 0.207 -0.325 24.252 4.127 0.126 N5 #15 C6 #12 3.016 0.622 1.317 -0.695 -11.921 3.867 0.069 S3 #16 C3 #7 4.901 -0.070 0.013 -0.083 5.039 4.100 0.133 S3 #16 C4 #8 4.498 -0.105 0.040 -0.145 -13.060 4.100 0.133 S3 #16 C5 #10 4.406 -0.101 0.034 -0.135 49.800 3.968 0.135 S3 #16 S2 #11 5.136 -0.119 0.018 -0.138 -47.890 4.203 0.258 S3 #16 C6 #12 4.508 -0.091 0.025 -0.117 27.248 3.968 0.135 S3 #16 C7 #13 3.925 -0.134 0.155 -0.289 6.215 3.968 0.135 O1 #17 C4 #8 3.818 -0.061 0.101 -0.162 6.139 3.955 0.064 O1 #17 C8 #14 3.635 -0.061 0.129 -0.190 -19.286 3.823 0.068 O2 #18 C7 #13 4.389 -0.043 0.010 -0.053 -2.966 3.795 0.069 O2 #18 C8 #14 2.875 1.025 1.890 -0.864 -24.297 3.823 0.068 N6 #19 C8 #14 3.502 0.000 0.300 -0.299 -30.105 3.938 0.070 N7 #20 C5 #10 3.986 -0.069 0.055 -0.124 -28.741 3.914 0.070 N7 #20 S2 #11 3.720 -0.014 0.526 -0.541 34.440 4.162 0.130 N7 #20 C6 #12 3.504 -0.010 0.277 -0.287 -13.698 3.914 0.070 N7 #20 S3 #16 3.045 1.453 2.937 -1.485 -111.231 3.945 0.138 N7 #20 O1 #17 4.317 -0.047 0.012 -0.059 42.016 3.767 0.072 N7 #20 O2 #18 2.676 2.167 3.481 -1.314 67.302 3.767 0.072 N7 #20 N6 #19 3.907 -0.072 0.068 -0.140 69.768 3.890 0.072 H1 #21 N3 #4 2.380 -0.013 0.044 -0.057 -23.613 2.561 0.018 H2 #22 N2 #2 2.345 -0.005 0.063 -0.068 -35.355 2.602 0.017 H3 #23 N3 #4 2.562 -0.018 0.018 -0.035 -21.967 2.561 0.018 H3 #23 C2 #5 2.454 0.794 1.312 -0.519 26.742 3.403 0.031 H3 #23 N4 #6 1.894 0.239 0.454 -0.216 -38.627 2.494 0.018 H3 #23 C3 #7 3.177 -0.024 0.074 -0.098 1.902 3.403 0.031 H4 #24 N1 #1 2.381 -0.009 0.052 -0.062 -34.829 2.602 0.017 H4 #24 C2 #5 3.626 -0.028 0.014 -0.041 18.218 3.403 0.031 H4 #24 H2 #22 2.458 -0.018 0.047 -0.064 21.186 2.614 0.022 H5 #25 C2 #5 3.499 -0.015 0.068 -0.083 5.307 3.793 0.025 H5 #25 N4 #6 3.371 -0.034 0.033 -0.067 -6.174 3.368 0.034 H5 #25 C5 #10 2.964 0.096 0.294 -0.198 5.094 3.599 0.028 H5 #25 S2 #11 4.338 -0.034 0.012 -0.046 -5.222 3.929 0.044 H5 #25 N5 #15 3.450 -0.031 0.036 -0.067 -9.081 3.489 0.031 H5 #25 S3 #16 3.623 -0.054 0.058 -0.112 22.052 3.643 0.054 H5 #25 O1 #17 2.781 0.111 0.351 -0.239 -11.436 3.368 0.034 H6 #26 N4 #6 3.405 -0.033 0.029 -0.063 0.000 3.368 0.034 H6 #26 C4 #8 2.712 0.686 1.116 -0.429 0.000 3.793 0.025 H6 #26 S1 #9 4.369 -0.033 0.011 -0.044 0.000 3.929 0.044 H6 #26 C6 #12 2.977 0.088 0.280 -0.193 0.000 3.599 0.028 H6 #26 C7 #13 3.447 -0.026 0.048 -0.074 0.000 3.599 0.028 H6 #26 C8 #14 2.864 0.209 0.465 -0.257 0.000 3.633 0.027 H6 #26 N5 #15 2.891 0.093 0.305 -0.211 0.000 3.489 0.031 H6 #26 S3 #16 3.383 -0.038 0.138 -0.176 0.000 3.643 0.054 H6 #26 O1 #17 3.574 -0.031 0.016 -0.047 0.000 3.368 0.034 H6 #26 O2 #18 3.404 -0.034 0.030 -0.064 0.000 3.368 0.034 H6 #26 N7 #20 3.253 -0.015 0.093 -0.108 0.000 3.563 0.030 H6 #26 H5 #25 2.685 -0.007 0.076 -0.083 0.000 2.970 0.022 H7 #27 C2 #5 3.966 -0.023 0.014 -0.037 0.000 3.793 0.025 H7 #27 N4 #6 2.763 0.125 0.368 -0.243 0.000 3.368 0.034 H7 #27 C4 #8 3.246 0.031 0.166 -0.135 0.000 3.793 0.025 H7 #27 C6 #12 3.780 -0.026 0.015 -0.041 0.000 3.599 0.028 H8 #28 C3 #7 3.906 -0.024 0.017 -0.041 0.000 3.793 0.025 H8 #28 C5 #10 3.661 -0.028 0.023 -0.050 0.000 3.599 0.028 H8 #28 C8 #14 3.466 -0.025 0.050 -0.075 0.000 3.633 0.027 H9 #29 N4 #6 3.506 -0.032 0.020 -0.052 0.000 3.368 0.034 H9 #29 C3 #7 2.733 0.629 1.038 -0.409 0.000 3.793 0.025 H9 #29 C4 #8 2.990 0.187 0.417 -0.230 0.000 3.793 0.025 H9 #29 S1 #9 4.076 -0.042 0.028 -0.070 0.000 3.929 0.044 H9 #29 C5 #10 2.741 0.356 0.684 -0.328 0.000 3.599 0.028 H9 #29 C8 #14 2.785 0.318 0.625 -0.307 0.000 3.633 0.027 H9 #29 N5 #15 2.765 0.217 0.499 -0.282 0.000 3.489 0.031 H9 #29 H6 #26 2.836 -0.020 0.039 -0.058 0.000 2.970 0.022 H10 #30 S2 #11 3.751 -0.040 0.080 -0.120 0.000 3.929 0.044 H10 #30 N5 #15 2.616 0.488 0.890 -0.403 0.000 3.489 0.031 H10 #30 N7 #20 3.181 -0.003 0.122 -0.124 0.000 3.563 0.030 H10 #30 H8 #28 2.427 0.087 0.247 -0.160 0.000 2.970 0.022 H10 #30 H9 #29 2.509 0.040 0.169 -0.129 0.000 2.970 0.022 H11 #31 S2 #11 2.967 0.633 1.181 -0.549 0.000 3.929 0.044 H11 #31 N5 #15 3.292 -0.026 0.065 -0.091 0.000 3.489 0.031 H11 #31 N7 #20 2.518 0.945 1.504 -0.559 0.000 3.563 0.030 H11 #31 H8 #28 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H11 #31 H9 #29 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022 H12 #32 O2 #18 2.459 -0.019 0.022 -0.041 -27.097 2.494 0.019 H13 #33 O1 #17 2.412 -0.018 0.028 -0.046 -27.613 2.494 0.019 H14 #34 C7 #13 3.365 -0.032 0.023 -0.055 1.780 3.276 0.033 H14 #34 N5 #15 2.634 -0.017 0.012 -0.029 -23.677 2.561 0.018 H14 #34 S3 #16 2.705 0.254 0.733 -0.479 78.404 3.305 0.065 H14 #34 O2 #18 1.899 0.238 0.456 -0.219 -44.306 2.494 0.019 H15 #35 C6 #12 3.502 -0.029 0.014 -0.043 8.600 3.276 0.033 H15 #35 C7 #13 2.598 0.228 0.526 -0.298 2.295 3.276 0.033 H15 #35 H11 #31 2.290 0.079 0.232 -0.153 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-N-PROPYLTHIO-7,8-DIHYDROIMIDAZO(1,2-A)-1,3,5-TRIAZINE-4(6 981051413 New Structure Name/Conformational Index: FOHXEF RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 9 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C S2 #2 S N8 #3 NC=N C81 #4 CGD N1 #5 N=C C2 #6 C=N N3 #7 N=C C4 #8 C=SN N5 #9 NC=S C6 #10 CR C7 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR H8 #15 HNCN H61 #16 HC H62 #17 HC H71 #18 HC H72 #19 HC H91 #20 HC H92 #21 HC H101 #22 HC H102 #23 HC H111 #24 HC H112 #25 HC H113 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 S2 #2 15 N8 #3 40 C81 #4 3 N1 #5 9 C2 #6 3 N3 #7 9 C4 #8 3 N5 #9 10 C6 #10 1 C7 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 H8 #15 28 H61 #16 5 H62 #17 5 H71 #18 5 H72 #19 5 H91 #20 5 H92 #21 5 H101 #22 5 H102 #23 5 H111 #24 5 H112 #25 5 H113 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 N8 #3 0.000 C81 #4 0.000 N1 #5 0.000 C2 #6 0.000 N3 #7 0.000 C4 #8 0.000 N5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H8 #15 0.000 H61 #16 0.000 H62 #17 0.000 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000 H112 #25 0.000 H113 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 S2 #2 -0.371 N8 #3 -0.819 C81 #4 0.560 N1 #5 -0.661 C2 #6 0.802 N3 #7 -0.661 C4 #8 0.651 N5 #9 -0.420 C6 #10 0.300 C7 #11 0.369 C9 #12 0.230 C10 #13 0.000 C11 #14 0.000 H8 #15 0.400 H61 #16 0.000 H62 #17 0.000 H71 #18 0.000 H72 #19 0.000 H91 #20 0.000 H92 #21 0.000 H101 #22 0.000 H102 #23 0.000 H111 #24 0.000 H112 #25 0.000 H113 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -155.90355 Bond Stretching 0.92868 Angle Bending 15.78269 Out-of-Plane Bending -0.37141 Stretch-Bend -0.31193 Bond Torsion Rotatable Bonds -3.04922 Ring Bonds 5.27442 Total Torsion 2.22520 Nonbonded vdW Repulsion 38.97156 vdW Attraction -23.03215 Net vdW 15.93941 Electrostatic -190.09619 RMS gradient = 3.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C4 #8 16 3 0 1.687 1.665 0.022 0.155 4.735 S2 #2 C2 #6 15 3 0 1.755 1.748 0.007 0.014 3.536 S2 #2 C9 #12 15 1 0 1.815 1.805 0.010 0.020 2.893 N8 #3 C81 #4 40 3 0 1.364 1.370 -0.006 0.017 6.110 N8 #3 C7 #11 40 1 0 1.453 1.446 0.007 0.016 4.922 N8 #3 H8 #15 40 28 0 1.013 1.018 -0.005 0.013 6.576 C81 #4 N1 #5 3 9 0 1.278 1.290 -0.012 0.116 10.077 C81 #4 N5 #9 3 10 0 1.363 1.369 -0.006 0.013 5.829 N1 #5 C2 #6 9 3 1 1.365 1.364 0.001 0.000 6.273 C2 #6 N3 #7 3 9 0 1.289 1.290 -0.001 0.001 10.077 N3 #7 C4 #8 9 3 1 1.367 1.364 0.003 0.003 6.273 C4 #8 N5 #9 3 10 0 1.365 1.369 -0.004 0.007 5.829 N5 #9 C6 #10 10 1 0 1.457 1.436 0.021 0.143 4.664 C6 #10 C7 #11 1 1 0 1.536 1.508 0.028 0.224 4.258 C6 #10 H61 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #10 H62 #17 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #11 H71 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #11 H72 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #12 C10 #13 1 1 0 1.527 1.508 0.019 0.112 4.258 C9 #12 H91 #20 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #12 H92 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #13 C11 #14 1 1 0 1.522 1.508 0.014 0.057 4.258 C10 #13 H101 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #13 H102 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #14 H111 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #14 H112 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #14 H113 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.9287 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S2 #2 C9 3 15 1 0 100.701 97.326 3.375 0.323 1.325 C81 N8 #3 C7 3 40 1 0 110.335 118.319 -7.984 1.485 1.007 C81 N8 #3 H8 3 40 28 0 117.224 114.808 2.416 0.088 0.700 C7 N8 #3 H8 1 40 28 0 120.316 112.374 7.942 0.900 0.689 N8 C81 #4 N1 40 3 9 0 127.017 128.078 -1.061 0.021 0.844 N8 C81 #4 N5 40 3 10 0 110.046 119.697 -9.651 2.382 1.093 N1 C81 #4 N5 9 3 10 0 122.918 120.697 2.221 0.118 1.105 C81 N1 #5 C2 3 9 3 1 115.685 111.488 4.197 0.451 1.204 S2 C2 #6 N1 15 3 9 1 118.055 118.787 -0.732 0.012 1.042 S2 C2 #6 N3 15 3 9 0 116.741 119.679 -2.938 0.200 1.036 N1 C2 #6 N3 9 3 9 1 125.201 120.094 5.107 0.617 1.119 C2 N3 #7 C4 3 9 3 1 119.359 111.488 7.871 1.545 1.204 S1 C4 #8 N3 16 3 9 1 121.090 127.665 -6.575 0.928 0.936 S1 C4 #8 N5 16 3 10 0 122.303 123.150 -0.847 0.016 1.005 N3 C4 #8 N5 9 3 10 1 116.606 116.608 -0.002 0.000 1.154 C81 N5 #9 C4 3 10 3 0 120.182 120.274 -0.092 0.000 0.709 C81 N5 #9 C6 3 10 1 0 109.872 119.600 -9.728 1.819 0.821 C4 N5 #9 C6 3 10 1 0 129.920 119.600 10.320 1.779 0.821 N5 C6 #10 C7 10 1 1 0 103.739 109.960 -6.221 0.929 1.050 N5 C6 #10 H61 10 1 5 0 111.597 107.646 3.951 0.246 0.740 N5 C6 #10 H62 10 1 5 0 108.224 107.646 0.578 0.005 0.740 C7 C6 #10 H61 1 1 5 0 112.400 110.549 1.851 0.047 0.636 C7 C6 #10 H62 1 1 5 0 111.440 110.549 0.891 0.011 0.636 H61 C6 #10 H62 5 1 5 0 109.286 108.836 0.450 0.002 0.516 N8 C7 #11 C6 40 1 1 0 102.294 108.678 -6.384 1.055 1.130 N8 C7 #11 H71 40 1 5 0 112.258 109.870 2.388 0.088 0.719 N8 C7 #11 H72 40 1 5 0 109.765 109.870 -0.105 0.000 0.719 C6 C7 #11 H71 1 1 5 0 112.352 110.549 1.803 0.045 0.636 C6 C7 #11 H72 1 1 5 0 110.686 110.549 0.137 0.000 0.636 H71 C7 #11 H72 5 1 5 0 109.327 108.836 0.491 0.003 0.516 S2 C9 #12 C10 15 1 1 0 111.773 107.397 4.376 0.302 0.743 S2 C9 #12 H91 15 1 5 0 107.073 109.609 -2.536 0.083 0.576 S2 C9 #12 H92 15 1 5 0 110.377 109.609 0.768 0.007 0.576 C10 C9 #12 H91 1 1 5 0 109.417 110.549 -1.132 0.018 0.636 C10 C9 #12 H92 1 1 5 0 111.273 110.549 0.724 0.007 0.636 H91 C9 #12 H92 5 1 5 0 106.706 108.836 -2.130 0.052 0.516 C9 C10 #13 C11 1 1 1 0 111.038 109.608 1.430 0.038 0.851 C9 C10 #13 H101 1 1 5 0 110.276 110.549 -0.273 0.001 0.636 C9 C10 #13 H102 1 1 5 0 110.854 110.549 0.305 0.001 0.636 C11 C10 #13 H101 1 1 5 0 108.708 110.549 -1.841 0.048 0.636 C11 C10 #13 H102 1 1 5 0 108.473 110.549 -2.076 0.061 0.636 H101 C10 #13 H102 5 1 5 0 107.385 108.836 -1.451 0.024 0.516 C10 C11 #14 H111 1 1 5 0 110.250 110.549 -0.299 0.001 0.636 C10 C11 #14 H112 1 1 5 0 111.027 110.549 0.478 0.003 0.636 C10 C11 #14 H113 1 1 5 0 110.975 110.549 0.426 0.003 0.636 H111 C11 #14 H112 5 1 5 0 108.070 108.836 -0.766 0.007 0.516 H111 C11 #14 H113 5 1 5 0 108.078 108.836 -0.758 0.007 0.516 H112 C11 #14 H113 5 1 5 0 108.334 108.836 -0.502 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 15.7827 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S2 #2 C9 3 15 1 0 100.701 3.375 0.007 0.019 0.300 C9 S2 #2 C2 1 15 3 0 100.701 3.375 0.010 0.025 0.300 C81 N8 #3 C7 3 40 1 0 110.335 -7.984 -0.006 0.037 0.300 C7 N8 #3 C81 1 40 3 0 110.335 -7.984 0.007 -0.040 0.300 C81 N8 #3 H8 3 40 28 0 117.224 2.416 -0.006 -0.009 0.228 H8 N8 #3 C81 28 40 3 0 117.224 2.416 -0.005 -0.003 0.104 C7 N8 #3 H8 1 40 28 0 120.316 7.942 0.007 0.032 0.238 H8 N8 #3 C7 28 40 1 0 120.316 7.942 -0.005 -0.010 0.091 N8 C81 #4 N1 40 3 9 0 127.017 -1.061 -0.006 0.004 0.260 N1 C81 #4 N8 9 3 40 0 127.017 -1.061 -0.012 0.023 0.680 N8 C81 #4 N5 40 3 10 0 110.046 -9.651 -0.006 0.045 0.300 N5 C81 #4 N8 10 3 40 0 110.046 -9.651 -0.006 0.041 0.300 N1 C81 #4 N5 9 3 10 0 122.918 2.221 -0.012 -0.021 0.300 N5 C81 #4 N1 10 3 9 0 122.918 2.221 -0.006 -0.009 0.300 C81 N1 #5 C2 3 9 3 1 115.685 4.197 -0.012 -0.039 0.300 C2 N1 #5 C81 3 9 3 1 115.685 4.197 0.001 0.002 0.300 S2 C2 #6 N1 15 3 9 1 118.055 -0.732 0.007 -0.007 0.500 N1 C2 #6 S2 9 3 15 1 118.055 -0.732 0.001 0.000 0.300 S2 C2 #6 N3 15 3 9 0 116.741 -2.938 0.007 -0.027 0.500 N3 C2 #6 S2 9 3 15 0 116.741 -2.938 -0.001 0.003 0.300 N1 C2 #6 N3 9 3 9 1 125.201 5.107 0.001 0.003 0.300 N3 C2 #6 N1 9 3 9 1 125.201 5.107 -0.001 -0.004 0.300 C2 N3 #7 C4 3 9 3 1 119.359 7.871 -0.001 -0.007 0.300 C4 N3 #7 C2 3 9 3 1 119.359 7.871 0.003 0.015 0.300 S1 C4 #8 N3 16 3 9 1 121.090 -6.575 0.022 -0.180 0.500 N3 C4 #8 S1 9 3 16 1 121.090 -6.575 0.003 -0.012 0.300 S1 C4 #8 N5 16 3 10 0 122.303 -0.847 0.022 -0.023 0.500 N5 C4 #8 S1 10 3 16 0 122.303 -0.847 -0.004 0.003 0.300 N3 C4 #8 N5 9 3 10 1 116.606 -0.002 0.003 0.000 0.300 N5 C4 #8 N3 10 3 9 1 116.606 -0.002 -0.004 0.000 0.300 C81 N5 #9 C4 3 10 3 0 120.182 -0.092 -0.006 0.000 -0.219 C4 N5 #9 C81 3 10 3 0 120.182 -0.092 -0.004 0.000 -0.219 C81 N5 #9 C6 3 10 1 0 109.872 -9.728 -0.006 0.047 0.340 C6 N5 #9 C81 1 10 3 0 109.872 -9.728 0.021 0.011 -0.021 C4 N5 #9 C6 3 10 1 0 129.920 10.320 -0.004 -0.035 0.340 C6 N5 #9 C4 1 10 3 0 129.920 10.320 0.021 -0.011 -0.021 N5 C6 #10 C7 10 1 1 0 103.739 -6.221 0.021 -0.112 0.338 C7 C6 #10 N5 1 1 10 0 103.739 -6.221 0.028 -0.081 0.187 N5 C6 #10 H61 10 1 5 0 111.597 3.951 0.021 0.055 0.261 H61 C6 #10 N5 5 1 10 0 111.597 3.951 0.001 0.000 0.043 N5 C6 #10 H62 10 1 5 0 108.224 0.578 0.021 0.008 0.261 H62 C6 #10 N5 5 1 10 0 108.224 0.578 0.003 0.000 0.043 C7 C6 #10 H61 1 1 5 0 112.400 1.851 0.028 0.029 0.227 H61 C6 #10 C7 5 1 1 0 112.400 1.851 0.001 0.000 0.070 C7 C6 #10 H62 1 1 5 0 111.440 0.891 0.028 0.014 0.227 H62 C6 #10 C7 5 1 1 0 111.440 0.891 0.003 0.000 0.070 H61 C6 #10 H62 5 1 5 0 109.286 0.450 0.001 0.000 0.115 H62 C6 #10 H61 5 1 5 0 109.286 0.450 0.003 0.000 0.115 N8 C7 #11 C6 40 1 1 0 102.294 -6.384 0.007 -0.032 0.300 C6 C7 #11 N8 1 1 40 0 102.294 -6.384 0.028 -0.134 0.300 N8 C7 #11 H71 40 1 5 0 112.258 2.388 0.007 0.013 0.335 H71 C7 #11 N8 5 1 40 0 112.258 2.388 0.000 0.000 0.023 N8 C7 #11 H72 40 1 5 0 109.765 -0.105 0.007 -0.001 0.335 H72 C7 #11 N8 5 1 40 0 109.765 -0.105 0.002 0.000 0.023 C6 C7 #11 H71 1 1 5 0 112.352 1.803 0.028 0.029 0.227 H71 C7 #11 C6 5 1 1 0 112.352 1.803 0.000 0.000 0.070 C6 C7 #11 H72 1 1 5 0 110.686 0.137 0.028 0.002 0.227 H72 C7 #11 C6 5 1 1 0 110.686 0.137 0.002 0.000 0.070 H71 C7 #11 H72 5 1 5 0 109.327 0.491 0.000 0.000 0.115 H72 C7 #11 H71 5 1 5 0 109.327 0.491 0.002 0.000 0.115 S2 C9 #12 C10 15 1 1 0 111.773 4.376 0.010 0.023 0.217 C10 C9 #12 S2 1 1 15 0 111.773 4.376 0.019 0.030 0.139 S2 C9 #12 H91 15 1 5 0 107.073 -2.536 0.010 -0.016 0.255 H91 C9 #12 S2 5 1 15 0 107.073 -2.536 0.003 0.000 0.018 S2 C9 #12 H92 15 1 5 0 110.377 0.768 0.010 0.005 0.255 H92 C9 #12 S2 5 1 15 0 110.377 0.768 0.002 0.000 0.018 C10 C9 #12 H91 1 1 5 0 109.417 -1.132 0.019 -0.013 0.227 H91 C9 #12 C10 5 1 1 0 109.417 -1.132 0.003 -0.001 0.070 C10 C9 #12 H92 1 1 5 0 111.273 0.724 0.019 0.008 0.227 H92 C9 #12 C10 5 1 1 0 111.273 0.724 0.002 0.000 0.070 H91 C9 #12 H92 5 1 5 0 106.706 -2.130 0.003 -0.002 0.115 H92 C9 #12 H91 5 1 5 0 106.706 -2.130 0.002 -0.001 0.115 C9 C10 #13 C11 1 1 1 0 111.038 1.430 0.019 0.014 0.206 C11 C10 #13 C9 1 1 1 0 111.038 1.430 0.014 0.010 0.206 C9 C10 #13 H101 1 1 5 0 110.276 -0.273 0.019 -0.003 0.227 H101 C10 #13 C9 5 1 1 0 110.276 -0.273 0.004 0.000 0.070 C9 C10 #13 H102 1 1 5 0 110.854 0.305 0.019 0.003 0.227 H102 C10 #13 C9 5 1 1 0 110.854 0.305 0.003 0.000 0.070 C11 C10 #13 H101 1 1 5 0 108.708 -1.841 0.014 -0.015 0.227 H101 C10 #13 C11 5 1 1 0 108.708 -1.841 0.004 -0.001 0.070 C11 C10 #13 H102 1 1 5 0 108.473 -2.076 0.014 -0.016 0.227 H102 C10 #13 C11 5 1 1 0 108.473 -2.076 0.003 -0.001 0.070 H101 C10 #13 H102 5 1 5 0 107.385 -1.451 0.004 -0.002 0.115 H102 C10 #13 H101 5 1 5 0 107.385 -1.451 0.003 -0.001 0.115 C10 C11 #14 H111 1 1 5 0 110.250 -0.299 0.014 -0.002 0.227 H111 C11 #14 C10 5 1 1 0 110.250 -0.299 0.002 0.000 0.070 C10 C11 #14 H112 1 1 5 0 111.027 0.478 0.014 0.004 0.227 H112 C11 #14 C10 5 1 1 0 111.027 0.478 0.002 0.000 0.070 C10 C11 #14 H113 1 1 5 0 110.975 0.426 0.014 0.003 0.227 H113 C11 #14 C10 5 1 1 0 110.975 0.426 0.002 0.000 0.070 H111 C11 #14 H112 5 1 5 0 108.070 -0.766 0.002 0.000 0.115 H112 C11 #14 H111 5 1 5 0 108.070 -0.766 0.002 0.000 0.115 H111 C11 #14 H113 5 1 5 0 108.078 -0.758 0.002 0.000 0.115 H113 C11 #14 H111 5 1 5 0 108.078 -0.758 0.002 0.000 0.115 H112 C11 #14 H113 5 1 5 0 108.334 -0.502 0.002 0.000 0.115 H113 C11 #14 H112 5 1 5 0 108.334 -0.502 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3119 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C81 N8 C7 H8 #15 3 40 1 28 32.560 -0.116 -0.005 C81 N8 H8 C7 #11 3 40 28 1 -34.577 -0.131 -0.005 C7 N8 H8 C81 #4 1 40 28 3 35.773 -0.140 -0.005 N8 C81 N1 N5 #9 40 3 9 10 1.464 0.006 0.130 N8 C81 N5 N1 #5 40 3 10 9 -1.244 0.004 0.130 N1 C81 N5 N8 #3 9 3 10 40 1.392 0.006 0.130 S2 C2 N1 N3 #7 15 3 9 9 0.542 0.001 0.130 S2 C2 N3 N1 #5 15 3 9 9 -0.536 0.001 0.130 N1 C2 N3 S2 #2 9 3 9 15 0.586 0.001 0.130 S1 C4 N3 N5 #9 16 3 9 10 -0.300 0.000 0.130 S1 C4 N5 N3 #7 16 3 10 9 0.304 0.000 0.130 N3 C4 N5 S1 #1 9 3 10 16 -0.288 0.000 0.130 C81 N5 C4 C6 #10 3 10 3 1 -1.559 -0.001 -0.020 C81 N5 C6 C4 #8 3 10 1 3 1.433 -0.001 -0.020 C4 N5 C6 C81 #4 3 10 1 3 -1.758 -0.001 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3714 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C4 #8 N3 #7 C2 16 3 9 3 1 -179.712 0.000 0.000 1.800 0.000 S1 C4 #8 N5 #9 C81 16 3 10 3 0 178.301 0.005 0.000 6.000 0.000 S1 C4 #8 N5 #9 C6 16 3 10 1 0 0.335 0.000 0.000 6.000 0.000 S2 C2 #6 N1 #5 C81 15 3 9 3 1 -178.937 0.001 0.000 1.800 0.000 S2 C2 #6 N3 #7 C4 15 3 9 3 0 179.554 0.001 0.000 16.000 0.000 S2 C9 #12 C10 #13 C11 15 1 1 1 0 -178.057 0.001 -0.714 0.698 0.000 S2 C9 #12 C10 #13 H101 15 1 1 5 0 -57.497 0.421 1.142 -0.644 0.367 S2 C9 #12 C10 #13 H102 15 1 1 5 0 61.292 0.350 1.142 -0.644 0.367 N8 C81 #4 N1 #5 C2 40 3 9 3 0 179.844 0.000 0.000 16.000 0.000 N8 C81 #4 N5 #9 C4 40 3 10 3 0 -178.664 0.003 0.000 6.000 0.000 N8 C81 #4 N5 #9 C6 40 3 10 1 5 -0.322 0.000 0.000 6.000 0.000 N8 C7 #11 C6 #10 N5 40 1 1 10 5 -17.795 1.318 0.200 -0.800 1.500 N8 C7 #11 C6 #10 H61 40 1 1 5 0 -138.500 0.235 0.000 0.000 0.300 N8 C7 #11 C6 #10 H62 40 1 1 5 0 98.430 0.214 0.000 0.000 0.300 C81 N8 #3 C7 #11 C6 3 40 1 1 5 18.784 0.231 0.000 0.000 0.297 C81 N8 #3 C7 #11 H71 3 40 1 5 0 139.430 0.191 0.000 0.000 0.250 C81 N8 #3 C7 #11 H72 3 40 1 5 0 -98.763 0.180 0.000 0.000 0.250 C81 N1 #5 C2 #6 N3 3 9 3 9 1 0.399 0.000 0.000 1.800 0.000 C81 N5 #9 C4 #8 N3 3 10 3 9 2 -2.039 0.008 0.000 6.000 0.000 C81 N5 #9 C6 #10 C7 3 10 1 1 5 11.791 0.000 0.000 0.000 0.000 C81 N5 #9 C6 #10 H61 3 10 1 5 0 133.037 0.414 -2.099 1.363 0.021 C81 N5 #9 C6 #10 H62 3 10 1 5 0 -106.677 0.521 -2.099 1.363 0.021 N1 C81 #4 N8 #3 C7 9 3 40 1 0 166.046 0.227 0.000 3.900 0.000 N1 C81 #4 N8 #3 H8 9 3 40 28 0 23.291 1.838 1.496 4.369 -0.417 N1 C81 #4 N5 #9 C4 9 3 10 3 0 2.818 0.015 0.000 6.000 0.000 N1 C81 #4 N5 #9 C6 9 3 10 1 0 -178.840 0.002 0.000 6.000 0.000 N1 C2 #6 S2 #2 C9 9 3 15 1 2 -38.569 0.553 0.000 1.423 0.000 N1 C2 #6 N3 #7 C4 9 3 9 3 0 0.210 0.000 0.000 16.000 0.000 C2 S2 #2 C9 #12 C10 3 15 1 1 0 -69.588 0.025 0.000 0.000 0.400 C2 S2 #2 C9 #12 H91 3 15 1 5 0 170.600 0.024 0.000 0.000 0.400 C2 S2 #2 C9 #12 H92 3 15 1 5 0 54.822 0.007 0.000 0.000 0.400 C2 N1 #5 C81 #4 N5 3 9 3 10 0 -1.900 0.018 0.000 16.000 0.000 C2 N3 #7 C4 #8 N5 3 9 3 10 1 0.624 0.000 0.000 1.800 0.000 N3 C2 #6 S2 #2 C9 9 3 15 1 0 142.039 0.538 0.000 1.423 0.000 N3 C4 #8 N5 #9 C6 9 3 10 1 2 179.994 0.000 0.000 6.000 0.000 C4 N5 #9 C6 #10 C7 3 10 1 1 0 -170.078 0.075 -1.027 0.694 0.948 C4 N5 #9 C6 #10 H61 3 10 1 5 0 -48.832 -0.966 -2.099 1.363 0.021 C4 N5 #9 C6 #10 H62 3 10 1 5 0 71.454 -0.156 -2.099 1.363 0.021 N5 C81 #4 N8 #3 C7 10 3 40 1 5 -12.396 0.166 0.000 3.600 0.000 N5 C81 #4 N8 #3 H8 10 3 40 28 0 -155.150 0.689 0.000 3.900 0.000 N5 C6 #10 C7 #11 H71 10 1 1 5 0 -138.376 0.336 0.000 0.000 0.427 N5 C6 #10 C7 #11 H72 10 1 1 5 0 99.092 0.311 0.000 0.000 0.427 C6 C7 #11 N8 #3 H8 1 1 40 28 0 160.216 0.061 0.000 0.000 0.250 C9 C10 #13 C11 #14 H111 1 1 1 5 0 179.861 0.000 0.639 -0.630 0.264 C9 C10 #13 C11 #14 H112 1 1 1 5 0 60.124 0.005 0.639 -0.630 0.264 C9 C10 #13 C11 #14 H113 1 1 1 5 0 -60.426 0.001 0.639 -0.630 0.264 C11 C10 #13 C9 #12 H91 1 1 1 5 0 -59.633 0.012 0.639 -0.630 0.264 C11 C10 #13 C9 #12 H92 1 1 1 5 0 58.034 0.036 0.639 -0.630 0.264 H8 N8 #3 C7 #11 H71 28 40 1 5 0 -79.137 -0.047 0.000 -0.097 0.203 H8 N8 #3 C7 #11 H72 28 40 1 5 0 42.670 -0.006 0.000 -0.097 0.203 H61 C6 #10 C7 #11 H71 5 1 1 5 0 100.918 -0.979 0.284 -1.386 0.314 H61 C6 #10 C7 #11 H72 5 1 1 5 0 -21.614 0.310 0.284 -1.386 0.314 H62 C6 #10 C7 #11 H71 5 1 1 5 0 -22.152 0.296 0.284 -1.386 0.314 H62 C6 #10 C7 #11 H72 5 1 1 5 0 -144.684 -0.237 0.284 -1.386 0.314 H91 C9 #12 C10 #13 H101 5 1 1 5 0 60.927 -0.848 0.284 -1.386 0.314 H91 C9 #12 C10 #13 H102 5 1 1 5 0 179.716 0.000 0.284 -1.386 0.314 H92 C9 #12 C10 #13 H101 5 1 1 5 0 178.594 0.000 0.284 -1.386 0.314 H92 C9 #12 C10 #13 H102 5 1 1 5 0 -62.617 -0.884 0.284 -1.386 0.314 H101 C10 #13 C11 #14 H111 5 1 1 5 0 58.378 -0.788 0.284 -1.386 0.314 H101 C10 #13 C11 #14 H112 5 1 1 5 0 -61.359 -0.857 0.284 -1.386 0.314 H101 C10 #13 C11 #14 H113 5 1 1 5 0 178.091 -0.001 0.284 -1.386 0.314 H102 C10 #13 C11 #14 H111 5 1 1 5 0 -58.092 -0.781 0.284 -1.386 0.314 H102 C10 #13 C11 #14 H112 5 1 1 5 0 -177.828 -0.001 0.284 -1.386 0.314 H102 C10 #13 C11 #14 H113 5 1 1 5 0 61.622 -0.863 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 2.2252 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -177.206 15.939 38.972 -23.032 -190.096 -3.049 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 5.250 -0.161 0.038 -0.199 8.833 4.529 0.263 N8 #3 S1 #1 4.902 -0.084 0.026 -0.110 20.873 4.358 0.119 N8 #3 S2 #2 5.046 -0.063 0.010 -0.073 19.800 4.162 0.130 C81 #4 S1 #1 3.936 -0.023 0.463 -0.487 -13.295 4.387 0.120 C81 #4 S2 #2 3.850 -0.072 0.383 -0.455 -13.268 4.198 0.129 N1 #5 S1 #1 4.433 -0.111 0.084 -0.194 18.604 4.330 0.114 C2 #6 S1 #1 3.851 0.041 0.603 -0.561 -19.459 4.387 0.120 C2 #6 N8 #3 3.552 -0.020 0.253 -0.273 -45.427 3.938 0.070 N3 #7 N8 #3 4.015 -0.067 0.041 -0.108 44.226 3.841 0.072 N3 #7 C81 #4 2.663 3.100 4.695 -1.595 -33.978 3.892 0.069 C4 #8 S2 #2 3.894 -0.090 0.333 -0.423 -15.250 4.198 0.129 C4 #8 N8 #3 3.520 -0.008 0.281 -0.289 -37.197 3.938 0.070 C4 #8 N1 #5 2.747 2.233 3.544 -1.311 -38.322 3.892 0.069 N5 #9 S2 #2 4.367 -0.120 0.070 -0.190 11.717 4.162 0.130 N5 #9 C2 #6 2.612 4.274 6.239 -1.965 -31.527 3.938 0.070 C6 #10 S1 #1 3.216 2.354 4.076 -1.722 -8.695 4.372 0.118 C6 #10 N1 #5 3.533 -0.035 0.214 -0.250 -13.787 3.867 0.069 C6 #10 C2 #6 4.051 -0.066 0.051 -0.117 19.489 3.961 0.068 C6 #10 N3 #7 3.735 -0.066 0.108 -0.174 -13.051 3.867 0.069 C7 #11 S1 #1 4.672 -0.103 0.050 -0.153 -9.865 4.372 0.118 C7 #11 N1 #5 3.543 -0.038 0.208 -0.245 -16.913 3.867 0.069 C7 #11 C2 #6 4.496 -0.046 0.013 -0.059 21.621 3.961 0.068 C7 #11 C4 #8 3.698 -0.051 0.161 -0.212 15.966 3.961 0.068 C9 #12 C81 #4 4.175 -0.062 0.034 -0.096 10.124 3.961 0.068 C9 #12 N1 #5 2.958 0.826 1.614 -0.787 -12.589 3.867 0.069 C9 #12 N3 #7 3.858 -0.069 0.071 -0.141 -9.689 3.867 0.069 C10 #13 C81 #4 4.452 -0.048 0.015 -0.063 0.000 3.961 0.068 C10 #13 N1 #5 3.477 -0.016 0.261 -0.277 0.000 3.867 0.069 C10 #13 C2 #6 3.257 0.240 0.723 -0.483 0.000 3.961 0.068 C10 #13 N3 #7 4.097 -0.062 0.033 -0.095 0.000 3.867 0.069 C11 #14 S2 #2 4.146 -0.128 0.142 -0.270 0.000 4.180 0.128 H8 #15 N1 #5 2.628 -0.017 0.013 -0.030 -24.593 2.561 0.018 H8 #15 C6 #10 3.276 -0.033 0.033 -0.066 8.988 3.276 0.033 H61 #16 S1 #1 3.072 0.718 1.258 -0.539 0.000 4.159 0.038 H61 #16 N8 #3 3.210 -0.008 0.109 -0.117 0.000 3.563 0.030 H61 #16 C81 #4 3.139 0.024 0.166 -0.142 0.000 3.633 0.027 H61 #16 C4 #8 2.866 0.206 0.462 -0.256 0.000 3.633 0.027 H62 #17 S1 #1 3.324 0.229 0.555 -0.325 0.000 4.159 0.038 H62 #17 N8 #3 2.919 0.113 0.330 -0.217 0.000 3.563 0.030 H62 #17 C81 #4 2.935 0.137 0.357 -0.219 0.000 3.633 0.027 H62 #17 C4 #8 2.940 0.133 0.350 -0.217 0.000 3.633 0.027 H71 #18 C81 #4 3.179 0.012 0.143 -0.131 0.000 3.633 0.027 H71 #18 N5 #9 3.232 -0.012 0.101 -0.112 0.000 3.563 0.030 H71 #18 H8 #15 2.666 -0.019 0.038 -0.057 0.000 2.792 0.021 H71 #18 H61 #16 2.836 -0.020 0.039 -0.058 0.000 2.970 0.022 H71 #18 H62 #17 2.384 0.121 0.300 -0.180 0.000 2.970 0.022 H72 #19 C81 #4 2.894 0.176 0.416 -0.240 0.000 3.633 0.027 H72 #19 N5 #9 2.943 0.096 0.302 -0.206 0.000 3.563 0.030 H72 #19 H8 #15 2.439 0.010 0.112 -0.102 0.000 2.792 0.021 H72 #19 H61 #16 2.370 0.133 0.320 -0.186 0.000 2.970 0.022 H72 #19 H62 #17 3.032 -0.021 0.017 -0.038 0.000 2.970 0.022 H91 #20 C2 #6 3.701 -0.027 0.022 -0.049 0.000 3.633 0.027 H91 #20 C11 #14 2.747 0.345 0.668 -0.323 0.000 3.599 0.028 H92 #21 C81 #4 3.764 -0.026 0.017 -0.044 0.000 3.633 0.027 H92 #21 N1 #5 2.591 0.552 0.980 -0.428 0.000 3.489 0.031 H92 #21 C2 #6 2.889 0.180 0.423 -0.243 0.000 3.633 0.027 H92 #21 C11 #14 2.762 0.319 0.631 -0.312 0.000 3.599 0.028 H101 #22 S2 #2 2.949 0.687 1.258 -0.571 0.000 3.929 0.044 H101 #22 C2 #6 3.676 -0.027 0.024 -0.051 0.000 3.633 0.027 H101 #22 H91 #20 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H101 #22 H92 #21 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H102 #23 S2 #2 2.991 0.569 1.090 -0.522 0.000 3.929 0.044 H102 #23 C81 #4 3.701 -0.027 0.022 -0.049 0.000 3.633 0.027 H102 #23 N1 #5 2.953 0.055 0.239 -0.184 0.000 3.489 0.031 H102 #23 C2 #6 2.847 0.229 0.495 -0.267 0.000 3.633 0.027 H102 #23 N3 #7 3.543 -0.031 0.026 -0.056 0.000 3.489 0.031 H102 #23 H91 #20 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H102 #23 H92 #21 2.547 0.025 0.142 -0.117 0.000 2.970 0.022 H111 #24 C9 #12 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H111 #24 H101 #22 2.468 0.061 0.205 -0.144 0.000 2.970 0.022 H111 #24 H102 #23 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H112 #25 C9 #12 2.773 0.301 0.605 -0.304 0.000 3.599 0.028 H112 #25 H91 #20 2.554 0.023 0.138 -0.115 0.000 2.970 0.022 H112 #25 H92 #21 3.111 -0.020 0.012 -0.032 0.000 2.970 0.022 H112 #25 H101 #22 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H112 #25 H102 #23 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H113 #26 C9 #12 2.775 0.298 0.601 -0.303 0.000 3.599 0.028 H113 #26 H91 #20 3.115 -0.020 0.012 -0.032 0.000 2.970 0.022 H113 #26 H92 #21 2.573 0.017 0.126 -0.110 0.000 2.970 0.022 H113 #26 H101 #22 3.063 -0.021 0.015 -0.035 0.000 2.970 0.022 H113 #26 H102 #23 2.495 0.046 0.180 -0.134 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-METHYL-BENZENESULFONYL CHLORIDE 981051413 New Structure Name/Conformational Index: FOHYAC RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 CL1 #2 CL O1 #3 O2S O2 #4 O2S C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CR H2 #12 HC H3 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC H9 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 CL1 #2 12 O1 #3 32 O2 #4 32 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 1 H2 #12 5 H3 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 H9 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 CL1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H2 #12 0.000 H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.495 CL1 #2 -0.186 O1 #3 -0.650 O2 #4 -0.650 C1 #5 -0.009 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.143 C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.143 H2 #12 0.150 H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 49.52198 Bond Stretching 1.49212 Angle Bending 3.14236 Out-of-Plane Bending 0.01675 Stretch-Bend 0.06991 Bond Torsion Rotatable Bonds -5.03099 Ring Bonds 0.05062 Total Torsion -4.98038 Nonbonded vdW Repulsion 32.65411 vdW Attraction -16.31813 Net vdW 16.33599 Electrostatic 33.44522 RMS gradient = 3.28E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 CL1 #2 18 12 0 2.043 2.051 -0.008 0.013 2.808 S1 #1 O1 #3 18 32 0 1.448 1.450 -0.002 0.003 10.748 S1 #1 O2 #4 18 32 0 1.448 1.450 -0.002 0.003 10.748 S1 #1 C1 #5 18 37 0 1.769 1.770 -0.001 0.000 3.281 C1 #5 C2 #6 37 37 0 1.397 1.374 0.023 0.208 5.573 C1 #5 C6 #10 37 37 0 1.397 1.374 0.023 0.208 5.573 C2 #6 C3 #7 37 37 0 1.396 1.374 0.022 0.181 5.573 C2 #6 H2 #12 37 5 0 1.088 1.084 0.004 0.007 5.306 C3 #7 C4 #8 37 37 0 1.402 1.374 0.028 0.290 5.573 C3 #7 H3 #13 37 5 0 1.089 1.084 0.005 0.008 5.306 C4 #8 C5 #9 37 37 0 1.402 1.374 0.028 0.289 5.573 C4 #8 C7 #11 37 1 0 1.501 1.486 0.015 0.080 4.957 C5 #9 C6 #10 37 37 0 1.396 1.374 0.022 0.184 5.573 C5 #9 H5 #14 37 5 0 1.089 1.084 0.005 0.008 5.306 C6 #10 H6 #15 37 5 0 1.088 1.084 0.004 0.007 5.306 C7 #11 H7 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #11 H8 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #11 H9 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.4921 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 S1 #1 O1 12 18 32 0 106.009 103.959 2.050 0.144 1.584 CL1 S1 #1 O2 12 18 32 0 106.012 103.959 2.053 0.144 1.584 CL1 S1 #1 C1 12 18 37 0 101.531 98.976 2.555 0.193 1.376 O1 S1 #1 O2 32 18 32 0 122.762 120.924 1.838 0.115 1.569 O1 S1 #1 C1 32 18 37 0 109.181 105.280 3.901 0.486 1.497 O2 S1 #1 C1 32 18 37 0 109.182 105.280 3.902 0.486 1.497 S1 C1 #5 C2 18 37 37 0 119.639 113.991 5.648 0.691 1.029 S1 C1 #5 C6 18 37 37 0 119.634 113.991 5.643 0.690 1.029 C2 C1 #5 C6 37 37 37 0 120.703 119.977 0.726 0.008 0.669 C1 C2 #6 C3 37 37 37 0 119.470 119.977 -0.507 0.004 0.669 C1 C2 #6 H2 37 37 5 0 121.035 120.571 0.464 0.003 0.563 C3 C2 #6 H2 37 37 5 0 119.496 120.571 -1.075 0.014 0.563 C2 C3 #7 C4 37 37 37 0 120.480 119.977 0.503 0.004 0.669 C2 C3 #7 H3 37 37 5 0 119.294 120.571 -1.277 0.020 0.563 C4 C3 #7 H3 37 37 5 0 120.225 120.571 -0.346 0.001 0.563 C3 C4 #8 C5 37 37 37 0 119.387 119.977 -0.590 0.005 0.669 C3 C4 #8 C7 37 37 1 0 120.285 120.419 -0.134 0.000 0.803 C5 C4 #8 C7 37 37 1 0 120.284 120.419 -0.135 0.000 0.803 C4 C5 #9 C6 37 37 37 0 120.479 119.977 0.502 0.004 0.669 C4 C5 #9 H5 37 37 5 0 120.231 120.571 -0.340 0.001 0.563 C6 C5 #9 H5 37 37 5 0 119.290 120.571 -1.281 0.020 0.563 C1 C6 #10 C5 37 37 37 0 119.467 119.977 -0.510 0.004 0.669 C1 C6 #10 H6 37 37 5 0 121.043 120.571 0.472 0.003 0.563 C5 C6 #10 H6 37 37 5 0 119.490 120.571 -1.081 0.015 0.563 C4 C7 #11 H7 37 1 5 0 110.895 109.491 1.404 0.027 0.627 C4 C7 #11 H8 37 1 5 0 110.897 109.491 1.406 0.027 0.627 C4 C7 #11 H9 37 1 5 0 109.963 109.491 0.472 0.003 0.627 H7 C7 #11 H8 5 1 5 0 107.227 108.836 -1.609 0.030 0.516 H7 C7 #11 H9 5 1 5 0 108.888 108.836 0.052 0.000 0.516 H8 C7 #11 H9 5 1 5 0 108.894 108.836 0.058 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 3.1424 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 S1 #1 O1 12 18 32 0 106.009 2.050 -0.008 -0.010 0.250 O1 S1 #1 CL1 32 18 12 0 106.009 2.050 -0.002 -0.002 0.250 CL1 S1 #1 O2 12 18 32 0 106.012 2.053 -0.008 -0.010 0.250 O2 S1 #1 CL1 32 18 12 0 106.012 2.053 -0.002 -0.002 0.250 CL1 S1 #1 C1 12 18 37 0 101.531 2.555 -0.008 -0.013 0.250 C1 S1 #1 CL1 37 18 12 0 101.531 2.555 -0.001 -0.001 0.250 O1 S1 #1 O2 32 18 32 0 122.762 1.838 -0.002 -0.004 0.404 O2 S1 #1 O1 32 18 32 0 122.762 1.838 -0.002 -0.004 0.404 O1 S1 #1 C1 32 18 37 0 109.181 3.901 -0.002 -0.006 0.300 C1 S1 #1 O1 37 18 32 0 109.181 3.901 -0.001 -0.002 0.300 O2 S1 #1 C1 32 18 37 0 109.182 3.902 -0.002 -0.006 0.300 C1 S1 #1 O2 37 18 32 0 109.182 3.902 -0.001 -0.002 0.300 S1 C1 #5 C2 18 37 37 0 119.639 5.648 -0.001 -0.005 0.500 C2 C1 #5 S1 37 37 18 0 119.639 5.648 0.023 0.099 0.300 S1 C1 #5 C6 18 37 37 0 119.634 5.643 -0.001 -0.005 0.500 C6 C1 #5 S1 37 37 18 0 119.634 5.643 0.023 0.099 0.300 C2 C1 #5 C6 37 37 37 0 120.703 0.726 0.023 -0.017 -0.411 C6 C1 #5 C2 37 37 37 0 120.703 0.726 0.023 -0.017 -0.411 C1 C2 #6 C3 37 37 37 0 119.470 -0.507 0.023 0.012 -0.411 C3 C2 #6 C1 37 37 37 0 119.470 -0.507 0.022 0.011 -0.411 C1 C2 #6 H2 37 37 5 0 121.035 0.464 0.023 0.007 0.250 H2 C2 #6 C1 5 37 37 0 121.035 0.464 0.004 0.001 0.279 C3 C2 #6 H2 37 37 5 0 119.496 -1.075 0.022 -0.015 0.250 H2 C2 #6 C3 5 37 37 0 119.496 -1.075 0.004 -0.003 0.279 C2 C3 #7 C4 37 37 37 0 120.480 0.503 0.022 -0.011 -0.411 C4 C3 #7 C2 37 37 37 0 120.480 0.503 0.028 -0.014 -0.411 C2 C3 #7 H3 37 37 5 0 119.294 -1.277 0.022 -0.017 0.250 H3 C3 #7 C2 5 37 37 0 119.294 -1.277 0.005 -0.004 0.279 C4 C3 #7 H3 37 37 5 0 120.225 -0.346 0.028 -0.006 0.250 H3 C3 #7 C4 5 37 37 0 120.225 -0.346 0.005 -0.001 0.279 C3 C4 #8 C5 37 37 37 0 119.387 -0.590 0.028 0.017 -0.411 C5 C4 #8 C3 37 37 37 0 119.387 -0.590 0.028 0.017 -0.411 C3 C4 #8 C7 37 37 1 0 120.285 -0.134 0.028 -0.003 0.311 C7 C4 #8 C3 1 37 37 0 120.285 -0.134 0.015 -0.002 0.485 C5 C4 #8 C7 37 37 1 0 120.284 -0.135 0.028 -0.003 0.311 C7 C4 #8 C5 1 37 37 0 120.284 -0.135 0.015 -0.003 0.485 C4 C5 #9 C6 37 37 37 0 120.479 0.502 0.028 -0.014 -0.411 C6 C5 #9 C4 37 37 37 0 120.479 0.502 0.022 -0.011 -0.411 C4 C5 #9 H5 37 37 5 0 120.231 -0.340 0.028 -0.006 0.250 H5 C5 #9 C4 5 37 37 0 120.231 -0.340 0.005 -0.001 0.279 C6 C5 #9 H5 37 37 5 0 119.290 -1.281 0.022 -0.018 0.250 H5 C5 #9 C6 5 37 37 0 119.290 -1.281 0.005 -0.004 0.279 C1 C6 #10 C5 37 37 37 0 119.467 -0.510 0.023 0.012 -0.411 C5 C6 #10 C1 37 37 37 0 119.467 -0.510 0.022 0.012 -0.411 C1 C6 #10 H6 37 37 5 0 121.043 0.472 0.023 0.007 0.250 H6 C6 #10 C1 5 37 37 0 121.043 0.472 0.004 0.001 0.279 C5 C6 #10 H6 37 37 5 0 119.490 -1.081 0.022 -0.015 0.250 H6 C6 #10 C5 5 37 37 0 119.490 -1.081 0.004 -0.003 0.279 C4 C7 #11 H7 37 1 5 0 110.895 1.404 0.015 0.015 0.287 H7 C7 #11 C4 5 1 37 0 110.895 1.404 0.002 0.001 0.074 C4 C7 #11 H8 37 1 5 0 110.897 1.406 0.015 0.015 0.287 H8 C7 #11 C4 5 1 37 0 110.897 1.406 0.002 0.001 0.074 C4 C7 #11 H9 37 1 5 0 109.963 0.472 0.015 0.005 0.287 H9 C7 #11 C4 5 1 37 0 109.963 0.472 0.001 0.000 0.074 H7 C7 #11 H8 5 1 5 0 107.227 -1.609 0.002 -0.001 0.115 H8 C7 #11 H7 5 1 5 0 107.227 -1.609 0.002 -0.001 0.115 H7 C7 #11 H9 5 1 5 0 108.888 0.052 0.002 0.000 0.115 H9 C7 #11 H7 5 1 5 0 108.888 0.052 0.001 0.000 0.115 H8 C7 #11 H9 5 1 5 0 108.894 0.058 0.002 0.000 0.115 H9 C7 #11 H8 5 1 5 0 108.894 0.058 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0699 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 C6 #10 18 37 37 37 -1.516 0.002 0.035 S1 C1 C6 C2 #6 18 37 37 37 1.516 0.002 0.035 C2 C1 C6 S1 #1 37 37 37 18 -1.533 0.002 0.035 C1 C2 C3 H2 #12 37 37 37 5 -0.058 0.000 0.015 C1 C2 H2 C3 #7 37 37 5 37 0.059 0.000 0.015 C3 C2 H2 C1 #5 37 37 5 37 -0.058 0.000 0.015 C2 C3 C4 H3 #13 37 37 37 5 0.300 0.000 0.015 C2 C3 H3 C4 #8 37 37 5 37 -0.297 0.000 0.015 C4 C3 H3 C2 #6 37 37 5 37 0.299 0.000 0.015 C3 C4 C5 C7 #11 37 37 37 1 -2.055 0.004 0.040 C3 C4 C7 C5 #9 37 37 1 37 2.073 0.004 0.040 C5 C4 C7 C3 #7 37 37 1 37 -2.073 0.004 0.040 C4 C5 C6 H5 #14 37 37 37 5 0.296 0.000 0.015 C4 C5 H5 C6 #10 37 37 5 37 -0.295 0.000 0.015 C6 C5 H5 C4 #8 37 37 5 37 0.293 0.000 0.015 C1 C6 C5 H6 #15 37 37 37 5 0.000 0.000 0.015 C1 C6 H6 C5 #9 37 37 5 37 0.000 0.000 0.015 C5 C6 H6 C1 #5 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0168 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 C2 #6 C3 18 37 37 37 0 179.172 0.001 0.000 7.000 0.000 S1 C1 #5 C2 #6 H2 18 37 37 5 0 -0.896 0.002 0.000 7.000 0.000 S1 C1 #5 C6 #10 C5 18 37 37 37 0 -179.170 0.001 0.000 7.000 0.000 S1 C1 #5 C6 #10 H6 18 37 37 5 0 0.895 0.002 0.000 7.000 0.000 CL1 S1 #1 C1 #5 C2 12 18 37 37 0 90.871 -1.357 0.000 -1.200 -0.300 CL1 S1 #1 C1 #5 C6 12 18 37 37 0 -90.874 -1.357 0.000 -1.200 -0.300 O1 S1 #1 C1 #5 C2 32 18 37 37 0 -20.782 -0.735 -0.173 -0.965 -0.610 O1 S1 #1 C1 #5 C6 32 18 37 37 0 157.473 -0.337 -0.173 -0.965 -0.610 O2 S1 #1 C1 #5 C2 32 18 37 37 0 -157.473 -0.337 -0.173 -0.965 -0.610 O2 S1 #1 C1 #5 C6 32 18 37 37 0 20.783 -0.735 -0.173 -0.965 -0.610 C1 C2 #6 C3 #7 C4 37 37 37 37 0 -0.957 0.002 0.000 7.000 0.000 C1 C2 #6 C3 #7 H3 37 37 37 5 0 179.387 0.001 0.000 7.000 0.000 C1 C6 #10 C5 #9 C4 37 37 37 37 0 0.955 0.002 0.000 7.000 0.000 C1 C6 #10 C5 #9 H5 37 37 37 5 0 -179.385 0.001 0.000 7.000 0.000 C2 C1 #5 C6 #10 C5 37 37 37 37 0 -0.934 0.002 0.000 7.000 0.000 C2 C1 #5 C6 #10 H6 37 37 37 5 0 179.132 0.002 0.000 7.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 0.979 0.002 0.000 7.000 0.000 C2 C3 #7 C4 #8 C7 37 37 37 1 0 178.600 0.004 0.000 7.000 0.000 C3 C2 #6 C1 #5 C6 37 37 37 37 0 0.935 0.002 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.978 0.002 0.000 7.000 0.000 C3 C4 #8 C5 #9 H5 37 37 37 5 0 179.365 0.001 0.000 7.000 0.000 C3 C4 #8 C7 #11 H7 37 37 1 5 0 31.689 0.062 0.000 -0.420 0.391 C3 C4 #8 C7 #11 H8 37 37 1 5 0 150.708 0.088 0.000 -0.420 0.391 C3 C4 #8 C7 #11 H9 37 37 1 5 0 -88.797 -0.237 0.000 -0.420 0.391 C4 C3 #7 C2 #6 H2 37 37 37 5 0 179.109 0.002 0.000 7.000 0.000 C4 C5 #9 C6 #10 H6 37 37 37 5 0 -179.110 0.002 0.000 7.000 0.000 C5 C4 #8 C3 #7 H3 37 37 37 5 0 -179.368 0.001 0.000 7.000 0.000 C5 C4 #8 C7 #11 H7 37 37 1 5 0 -150.712 0.088 0.000 -0.420 0.391 C5 C4 #8 C7 #11 H8 37 37 1 5 0 -31.693 0.062 0.000 -0.420 0.391 C5 C4 #8 C7 #11 H9 37 37 1 5 0 88.802 -0.237 0.000 -0.420 0.391 C6 C1 #5 C2 #6 H2 37 37 37 5 0 -179.133 0.002 0.000 7.000 0.000 C6 C5 #9 C4 #8 C7 37 37 37 1 0 -178.598 0.004 0.000 7.000 0.000 C7 C4 #8 C3 #7 H3 1 37 37 5 0 -1.748 0.007 0.000 7.000 0.000 C7 C4 #8 C5 #9 H5 1 37 37 5 0 1.744 0.006 0.000 7.000 0.000 H2 C2 #6 C3 #7 H3 5 37 37 5 0 -0.546 0.001 0.000 7.000 0.000 H5 C5 #9 C6 #10 H6 5 37 37 5 0 0.551 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -4.9804 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 44.750 16.336 32.654 -16.318 33.445 -5.031 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #6 CL1 #2 3.713 -0.024 0.533 -0.556 1.847 4.142 0.136 C2 #6 O1 #3 2.977 0.958 1.768 -0.811 8.023 3.955 0.064 C2 #6 O2 #4 3.878 -0.064 0.083 -0.146 6.183 3.955 0.064 C3 #7 S1 #1 4.042 -0.133 0.160 -0.293 -13.650 4.100 0.133 C3 #7 CL1 #2 4.879 -0.077 0.016 -0.093 1.880 4.142 0.136 C3 #7 O1 #3 4.357 -0.050 0.018 -0.068 7.346 3.955 0.064 C4 #8 S1 #1 4.563 -0.099 0.033 -0.132 -15.442 4.100 0.133 C4 #8 C1 #5 2.794 3.968 5.822 -1.854 0.113 4.193 0.068 C5 #9 S1 #1 4.042 -0.133 0.160 -0.293 -13.650 4.100 0.133 C5 #9 CL1 #2 4.879 -0.077 0.016 -0.093 1.880 4.142 0.136 C5 #9 O2 #4 4.357 -0.050 0.018 -0.068 7.346 3.955 0.064 C5 #9 C2 #6 2.798 3.922 5.763 -1.840 1.968 4.193 0.068 C6 #10 CL1 #2 3.713 -0.024 0.533 -0.557 1.847 4.142 0.136 C6 #10 O1 #3 3.877 -0.064 0.083 -0.146 6.183 3.955 0.064 C6 #10 O2 #4 2.977 0.958 1.769 -0.811 8.023 3.955 0.064 C6 #10 C3 #7 2.798 3.922 5.763 -1.840 1.968 4.193 0.068 C7 #11 C1 #5 4.295 -0.061 0.034 -0.094 -0.099 4.075 0.067 C7 #11 C2 #6 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C7 #11 C6 #10 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 H2 #12 S1 #1 2.897 0.356 0.835 -0.479 18.949 3.643 0.054 H2 #12 CL1 #2 3.771 -0.052 0.043 -0.095 -2.425 3.713 0.053 H2 #12 O1 #3 2.609 0.342 0.702 -0.361 -12.176 3.368 0.034 H2 #12 C4 #8 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025 H2 #12 C5 #9 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H2 #12 C6 #10 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025 H3 #13 C1 #5 3.396 -0.004 0.097 -0.101 -0.098 3.793 0.025 H3 #13 C5 #9 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H3 #13 C6 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H3 #13 C7 #11 2.730 0.375 0.711 -0.336 1.928 3.599 0.028 H3 #13 H2 #12 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H5 #14 C1 #5 3.396 -0.004 0.097 -0.101 -0.098 3.793 0.025 H5 #14 C2 #6 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H5 #14 C3 #7 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H5 #14 C7 #11 2.730 0.375 0.711 -0.336 1.928 3.599 0.028 H6 #15 S1 #1 2.897 0.356 0.835 -0.479 18.949 3.643 0.054 H6 #15 CL1 #2 3.771 -0.052 0.043 -0.095 -2.425 3.713 0.053 H6 #15 O2 #4 2.609 0.342 0.702 -0.361 -12.176 3.368 0.034 H6 #15 C2 #6 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025 H6 #15 C3 #7 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H6 #15 C4 #8 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025 H6 #15 H5 #14 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H7 #16 C2 #6 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025 H7 #16 C3 #7 2.675 0.800 1.268 -0.468 0.000 3.793 0.025 H7 #16 C5 #9 3.380 -0.001 0.103 -0.104 0.000 3.793 0.025 H7 #16 H3 #13 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H8 #17 C3 #7 3.380 -0.001 0.103 -0.104 0.000 3.793 0.025 H8 #17 C5 #9 2.675 0.800 1.268 -0.468 0.000 3.793 0.025 H8 #17 C6 #10 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025 H8 #17 H5 #14 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H9 #18 C3 #7 3.023 0.156 0.371 -0.214 0.000 3.793 0.025 H9 #18 C5 #9 3.023 0.156 0.371 -0.214 0.000 3.793 0.025 H9 #18 H3 #13 3.141 -0.019 0.010 -0.030 0.000 2.970 0.022 H9 #18 H5 #14 3.141 -0.019 0.010 -0.030 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (2S-C-,3R-S-,4R-C-)-2-METHYL-4-PROPYL-1,3-OXATHIANE-3-OXIDE 981051413 New Structure Name/Conformational Index: FOJBEL RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S3 #1 S=O O1 #2 OR O11 #3 O=S C2 #4 CR C4 #5 CR C5 #6 CR C6 #7 CR C7 #8 CR C8 #9 CR C9 #10 CR C10 #11 CR H101 #12 HC H102 #13 HC H103 #14 HC H81 #15 HC H82 #16 HC H61 #17 HC H62 #18 HC H31 #19 HC H71 #20 HC H91 #21 HC H92 #22 HC H51 #23 HC H52 #24 HC H111 #25 HC H112 #26 HC H113 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S3 #1 17 O1 #2 6 O11 #3 7 C2 #4 1 C4 #5 1 C5 #6 1 C6 #7 1 C7 #8 1 C8 #9 1 C9 #10 1 C10 #11 1 H101 #12 5 H102 #13 5 H103 #14 5 H81 #15 5 H82 #16 5 H61 #17 5 H62 #18 5 H31 #19 5 H71 #20 5 H91 #21 5 H92 #22 5 H51 #23 5 H52 #24 5 H111 #25 5 H112 #26 5 H113 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S3 #1 0.000 O1 #2 0.000 O11 #3 0.000 C2 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 H101 #12 0.000 H102 #13 0.000 H103 #14 0.000 H81 #15 0.000 H82 #16 0.000 H61 #17 0.000 H62 #18 0.000 H31 #19 0.000 H71 #20 0.000 H91 #21 0.000 H92 #22 0.000 H51 #23 0.000 H52 #24 0.000 H111 #25 0.000 H112 #26 0.000 H113 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S3 #1 0.113 O1 #2 -0.560 O11 #3 -0.500 C2 #4 0.474 C4 #5 0.194 C5 #6 0.000 C6 #7 0.280 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 H101 #12 0.000 H102 #13 0.000 H103 #14 0.000 H81 #15 0.000 H82 #16 0.000 H61 #17 0.000 H62 #18 0.000 H31 #19 0.000 H71 #20 0.000 H91 #21 0.000 H92 #22 0.000 H51 #23 0.000 H52 #24 0.000 H111 #25 0.000 H112 #26 0.000 H113 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 12.83603 Bond Stretching 0.95124 Angle Bending 3.26419 Out-of-Plane Bending 0.00000 Stretch-Bend 0.41342 Bond Torsion Rotatable Bonds -6.66855 Ring Bonds -0.40837 Total Torsion -7.07692 Nonbonded vdW Repulsion 34.28797 vdW Attraction -22.18902 Net vdW 12.09895 Electrostatic 3.18515 RMS gradient = 2.29E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S3 #1 O11 #3 17 7 0 1.501 1.500 0.001 0.000 8.770 S3 #1 C2 #4 17 1 0 1.826 1.813 0.013 0.035 2.841 S3 #1 C4 #5 17 1 0 1.831 1.813 0.018 0.067 2.841 O1 #2 C2 #4 6 1 0 1.428 1.418 0.010 0.036 5.047 O1 #2 C6 #7 6 1 0 1.421 1.418 0.003 0.003 5.047 C2 #4 C10 #11 1 1 0 1.521 1.508 0.013 0.049 4.258 C2 #4 H31 #19 1 5 0 1.096 1.093 0.003 0.004 4.766 C4 #5 C5 #6 1 1 0 1.531 1.508 0.023 0.152 4.258 C4 #5 C7 #8 1 1 0 1.538 1.508 0.030 0.261 4.258 C4 #5 H71 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #6 C6 #7 1 1 0 1.522 1.508 0.014 0.060 4.258 C5 #6 H61 #17 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #6 H62 #18 1 5 0 1.097 1.093 0.004 0.007 4.766 C6 #7 H51 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #7 H52 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #8 C8 #9 1 1 0 1.533 1.508 0.025 0.180 4.258 C7 #8 H81 #15 1 5 0 1.098 1.093 0.005 0.007 4.766 C7 #8 H82 #16 1 5 0 1.098 1.093 0.005 0.008 4.766 C8 #9 C9 #10 1 1 0 1.521 1.508 0.013 0.053 4.258 C8 #9 H91 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #9 H92 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #10 H101 #12 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #10 H102 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #10 H103 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #11 H111 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #11 H112 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #11 H113 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 0.9512 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O11 S3 #1 C2 7 17 1 0 109.348 107.104 2.244 0.153 1.408 O11 S3 #1 C4 7 17 1 0 108.136 107.104 1.032 0.033 1.408 C2 S3 #1 C4 1 17 1 0 95.146 93.266 1.880 0.108 1.415 C2 O1 #2 C6 1 6 1 0 113.487 106.926 6.561 1.078 1.197 S3 C2 #4 O1 17 1 6 0 111.808 108.655 3.153 0.287 1.348 S3 C2 #4 C10 17 1 1 0 109.609 108.578 1.031 0.025 1.089 S3 C2 #4 H31 17 1 5 0 108.328 107.944 0.384 0.002 0.634 O1 C2 #4 C10 6 1 1 0 107.972 108.133 -0.161 0.001 0.992 O1 C2 #4 H31 6 1 5 0 109.974 108.577 1.397 0.033 0.781 C10 C2 #4 H31 1 1 5 0 109.118 110.549 -1.431 0.029 0.636 S3 C4 #5 C5 17 1 1 0 110.026 108.578 1.448 0.050 1.089 S3 C4 #5 C7 17 1 1 0 110.558 108.578 1.980 0.092 1.089 S3 C4 #5 H71 17 1 5 0 106.904 107.944 -1.040 0.015 0.634 C5 C4 #5 C7 1 1 1 0 110.591 109.608 0.983 0.018 0.851 C5 C4 #5 H71 1 1 5 0 109.525 110.549 -1.024 0.015 0.636 C7 C4 #5 H71 1 1 5 0 109.156 110.549 -1.393 0.027 0.636 C4 C5 #6 C6 1 1 1 0 111.575 109.608 1.967 0.071 0.851 C4 C5 #6 H61 1 1 5 0 109.883 110.549 -0.666 0.006 0.636 C4 C5 #6 H62 1 1 5 0 109.961 110.549 -0.588 0.005 0.636 C6 C5 #6 H61 1 1 5 0 108.702 110.549 -1.847 0.048 0.636 C6 C5 #6 H62 1 1 5 0 109.271 110.549 -1.278 0.023 0.636 H61 C5 #6 H62 5 1 5 0 107.345 108.836 -1.491 0.025 0.516 O1 C6 #7 C5 6 1 1 0 111.660 108.133 3.527 0.264 0.992 O1 C6 #7 H51 6 1 5 0 109.809 108.577 1.232 0.026 0.781 O1 C6 #7 H52 6 1 5 0 107.268 108.577 -1.309 0.030 0.781 C5 C6 #7 H51 1 1 5 0 111.493 110.549 0.944 0.012 0.636 C5 C6 #7 H52 1 1 5 0 109.261 110.549 -1.288 0.023 0.636 H51 C6 #7 H52 5 1 5 0 107.157 108.836 -1.679 0.032 0.516 C4 C7 #8 C8 1 1 1 0 113.219 109.608 3.611 0.237 0.851 C4 C7 #8 H81 1 1 5 0 110.454 110.549 -0.095 0.000 0.636 C4 C7 #8 H82 1 1 5 0 108.779 110.549 -1.770 0.044 0.636 C8 C7 #8 H81 1 1 5 0 109.520 110.549 -1.029 0.015 0.636 C8 C7 #8 H82 1 1 5 0 108.069 110.549 -2.480 0.087 0.636 H81 C7 #8 H82 5 1 5 0 106.551 108.836 -2.285 0.060 0.516 C7 C8 #9 C9 1 1 1 0 111.330 109.608 1.722 0.055 0.851 C7 C8 #9 H91 1 1 5 0 110.668 110.549 0.119 0.000 0.636 C7 C8 #9 H92 1 1 5 0 109.793 110.549 -0.756 0.008 0.636 C9 C8 #9 H91 1 1 5 0 108.611 110.549 -1.938 0.053 0.636 C9 C8 #9 H92 1 1 5 0 109.050 110.549 -1.499 0.032 0.636 H91 C8 #9 H92 5 1 5 0 107.284 108.836 -1.552 0.028 0.516 C8 C9 #10 H101 1 1 5 0 110.244 110.549 -0.305 0.001 0.636 C8 C9 #10 H102 1 1 5 0 110.979 110.549 0.430 0.003 0.636 C8 C9 #10 H103 1 1 5 0 111.032 110.549 0.483 0.003 0.636 H101 C9 #10 H102 5 1 5 0 108.094 108.836 -0.742 0.006 0.516 H101 C9 #10 H103 5 1 5 0 108.053 108.836 -0.783 0.007 0.516 H102 C9 #10 H103 5 1 5 0 108.333 108.836 -0.503 0.003 0.516 C2 C10 #11 H111 1 1 5 0 111.677 110.549 1.128 0.018 0.636 C2 C10 #11 H112 1 1 5 0 110.267 110.549 -0.282 0.001 0.636 C2 C10 #11 H113 1 1 5 0 111.322 110.549 0.773 0.008 0.636 H111 C10 #11 H112 5 1 5 0 108.467 108.836 -0.369 0.002 0.516 H111 C10 #11 H113 5 1 5 0 108.371 108.836 -0.465 0.002 0.516 H112 C10 #11 H113 5 1 5 0 106.556 108.836 -2.280 0.060 0.516 TOTAL ANGLE STRAIN ENERGY = 3.2642 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O11 S3 #1 C2 7 17 1 0 109.348 2.244 0.001 0.001 0.300 C2 S3 #1 O11 1 17 7 0 109.348 2.244 0.013 0.023 0.300 O11 S3 #1 C4 7 17 1 0 108.136 1.032 0.001 0.001 0.300 C4 S3 #1 O11 1 17 7 0 108.136 1.032 0.018 0.014 0.300 C2 S3 #1 C4 1 17 1 0 95.146 1.880 0.013 0.019 0.300 C4 S3 #1 C2 1 17 1 0 95.146 1.880 0.018 0.026 0.300 C2 O1 #2 C6 1 6 1 0 113.487 6.561 0.010 0.052 0.309 C6 O1 #2 C2 1 6 1 0 113.487 6.561 0.003 0.015 0.309 S3 C2 #4 O1 17 1 6 0 111.808 3.153 0.013 0.053 0.500 O1 C2 #4 S3 6 1 17 0 111.808 3.153 0.010 0.024 0.300 S3 C2 #4 C10 17 1 1 0 109.609 1.031 0.013 0.017 0.500 C10 C2 #4 S3 1 1 17 0 109.609 1.031 0.013 0.010 0.300 S3 C2 #4 H31 17 1 5 0 108.328 0.384 0.013 0.005 0.350 H31 C2 #4 S3 5 1 17 0 108.328 0.384 0.003 0.000 0.050 O1 C2 #4 C10 6 1 1 0 107.972 -0.161 0.010 -0.002 0.417 C10 C2 #4 O1 1 1 6 0 107.972 -0.161 0.013 -0.001 0.173 O1 C2 #4 H31 6 1 5 0 109.974 1.397 0.010 0.015 0.436 H31 C2 #4 O1 5 1 6 0 109.974 1.397 0.003 0.000 0.013 C10 C2 #4 H31 1 1 5 0 109.118 -1.431 0.013 -0.010 0.227 H31 C2 #4 C10 5 1 1 0 109.118 -1.431 0.003 -0.001 0.070 S3 C4 #5 C5 17 1 1 0 110.026 1.448 0.018 0.033 0.500 C5 C4 #5 S3 1 1 17 0 110.026 1.448 0.023 0.025 0.300 S3 C4 #5 C7 17 1 1 0 110.558 1.980 0.018 0.046 0.500 C7 C4 #5 S3 1 1 17 0 110.558 1.980 0.030 0.045 0.300 S3 C4 #5 H71 17 1 5 0 106.904 -1.040 0.018 -0.017 0.350 H71 C4 #5 S3 5 1 17 0 106.904 -1.040 0.004 0.000 0.050 C5 C4 #5 C7 1 1 1 0 110.591 0.983 0.023 0.012 0.206 C7 C4 #5 C5 1 1 1 0 110.591 0.983 0.030 0.015 0.206 C5 C4 #5 H71 1 1 5 0 109.525 -1.024 0.023 -0.013 0.227 H71 C4 #5 C5 5 1 1 0 109.525 -1.024 0.004 -0.001 0.070 C7 C4 #5 H71 1 1 5 0 109.156 -1.393 0.030 -0.024 0.227 H71 C4 #5 C7 5 1 1 0 109.156 -1.393 0.004 -0.001 0.070 C4 C5 #6 C6 1 1 1 0 111.575 1.967 0.023 0.023 0.206 C6 C5 #6 C4 1 1 1 0 111.575 1.967 0.014 0.014 0.206 C4 C5 #6 H61 1 1 5 0 109.883 -0.666 0.023 -0.009 0.227 H61 C5 #6 C4 5 1 1 0 109.883 -0.666 0.003 0.000 0.070 C4 C5 #6 H62 1 1 5 0 109.961 -0.588 0.023 -0.008 0.227 H62 C5 #6 C4 5 1 1 0 109.961 -0.588 0.004 0.000 0.070 C6 C5 #6 H61 1 1 5 0 108.702 -1.847 0.014 -0.015 0.227 H61 C5 #6 C6 5 1 1 0 108.702 -1.847 0.003 -0.001 0.070 C6 C5 #6 H62 1 1 5 0 109.271 -1.278 0.014 -0.010 0.227 H62 C5 #6 C6 5 1 1 0 109.271 -1.278 0.004 -0.001 0.070 H61 C5 #6 H62 5 1 5 0 107.345 -1.491 0.003 -0.001 0.115 H62 C5 #6 H61 5 1 5 0 107.345 -1.491 0.004 -0.002 0.115 O1 C6 #7 C5 6 1 1 0 111.660 3.527 0.003 0.011 0.417 C5 C6 #7 O1 1 1 6 0 111.660 3.527 0.014 0.022 0.173 O1 C6 #7 H51 6 1 5 0 109.809 1.232 0.003 0.004 0.436 H51 C6 #7 O1 5 1 6 0 109.809 1.232 0.003 0.000 0.013 O1 C6 #7 H52 6 1 5 0 107.268 -1.309 0.003 -0.004 0.436 H52 C6 #7 O1 5 1 6 0 107.268 -1.309 0.002 0.000 0.013 C5 C6 #7 H51 1 1 5 0 111.493 0.944 0.014 0.008 0.227 H51 C6 #7 C5 5 1 1 0 111.493 0.944 0.003 0.001 0.070 C5 C6 #7 H52 1 1 5 0 109.261 -1.288 0.014 -0.010 0.227 H52 C6 #7 C5 5 1 1 0 109.261 -1.288 0.002 0.000 0.070 H51 C6 #7 H52 5 1 5 0 107.157 -1.679 0.003 -0.002 0.115 H52 C6 #7 H51 5 1 5 0 107.157 -1.679 0.002 -0.001 0.115 C4 C7 #8 C8 1 1 1 0 113.219 3.611 0.030 0.056 0.206 C8 C7 #8 C4 1 1 1 0 113.219 3.611 0.025 0.046 0.206 C4 C7 #8 H81 1 1 5 0 110.454 -0.095 0.030 -0.002 0.227 H81 C7 #8 C4 5 1 1 0 110.454 -0.095 0.005 0.000 0.070 C4 C7 #8 H82 1 1 5 0 108.779 -1.770 0.030 -0.030 0.227 H82 C7 #8 C4 5 1 1 0 108.779 -1.770 0.005 -0.002 0.070 C8 C7 #8 H81 1 1 5 0 109.520 -1.029 0.025 -0.015 0.227 H81 C7 #8 C8 5 1 1 0 109.520 -1.029 0.005 -0.001 0.070 C8 C7 #8 H82 1 1 5 0 108.069 -2.480 0.025 -0.035 0.227 H82 C7 #8 C8 5 1 1 0 108.069 -2.480 0.005 -0.002 0.070 H81 C7 #8 H82 5 1 5 0 106.551 -2.285 0.005 -0.003 0.115 H82 C7 #8 H81 5 1 5 0 106.551 -2.285 0.005 -0.003 0.115 C7 C8 #9 C9 1 1 1 0 111.330 1.722 0.025 0.022 0.206 C9 C8 #9 C7 1 1 1 0 111.330 1.722 0.013 0.012 0.206 C7 C8 #9 H91 1 1 5 0 110.668 0.119 0.025 0.002 0.227 H91 C8 #9 C7 5 1 1 0 110.668 0.119 0.002 0.000 0.070 C7 C8 #9 H92 1 1 5 0 109.793 -0.756 0.025 -0.011 0.227 H92 C8 #9 C7 5 1 1 0 109.793 -0.756 0.003 0.000 0.070 C9 C8 #9 H91 1 1 5 0 108.611 -1.938 0.013 -0.015 0.227 H91 C8 #9 C9 5 1 1 0 108.611 -1.938 0.002 -0.001 0.070 C9 C8 #9 H92 1 1 5 0 109.050 -1.499 0.013 -0.011 0.227 H92 C8 #9 C9 5 1 1 0 109.050 -1.499 0.003 -0.001 0.070 H91 C8 #9 H92 5 1 5 0 107.284 -1.552 0.002 -0.001 0.115 H92 C8 #9 H91 5 1 5 0 107.284 -1.552 0.003 -0.001 0.115 C8 C9 #10 H101 1 1 5 0 110.244 -0.305 0.013 -0.002 0.227 H101 C9 #10 C8 5 1 1 0 110.244 -0.305 0.002 0.000 0.070 C8 C9 #10 H102 1 1 5 0 110.979 0.430 0.013 0.003 0.227 H102 C9 #10 C8 5 1 1 0 110.979 0.430 0.002 0.000 0.070 C8 C9 #10 H103 1 1 5 0 111.032 0.483 0.013 0.004 0.227 H103 C9 #10 C8 5 1 1 0 111.032 0.483 0.002 0.000 0.070 H101 C9 #10 H102 5 1 5 0 108.094 -0.742 0.002 0.000 0.115 H102 C9 #10 H101 5 1 5 0 108.094 -0.742 0.002 0.000 0.115 H101 C9 #10 H103 5 1 5 0 108.053 -0.783 0.002 0.000 0.115 H103 C9 #10 H101 5 1 5 0 108.053 -0.783 0.002 0.000 0.115 H102 C9 #10 H103 5 1 5 0 108.333 -0.503 0.002 0.000 0.115 H103 C9 #10 H102 5 1 5 0 108.333 -0.503 0.002 0.000 0.115 C2 C10 #11 H111 1 1 5 0 111.677 1.128 0.013 0.008 0.227 H111 C10 #11 C2 5 1 1 0 111.677 1.128 0.002 0.000 0.070 C2 C10 #11 H112 1 1 5 0 110.267 -0.282 0.013 -0.002 0.227 H112 C10 #11 C2 5 1 1 0 110.267 -0.282 0.002 0.000 0.070 C2 C10 #11 H113 1 1 5 0 111.322 0.773 0.013 0.006 0.227 H113 C10 #11 C2 5 1 1 0 111.322 0.773 0.003 0.000 0.070 H111 C10 #11 H112 5 1 5 0 108.467 -0.369 0.002 0.000 0.115 H112 C10 #11 H111 5 1 5 0 108.467 -0.369 0.002 0.000 0.115 H111 C10 #11 H113 5 1 5 0 108.371 -0.465 0.002 0.000 0.115 H113 C10 #11 H111 5 1 5 0 108.371 -0.465 0.003 0.000 0.115 H112 C10 #11 H113 5 1 5 0 106.556 -2.280 0.002 -0.002 0.115 H113 C10 #11 H112 5 1 5 0 106.556 -2.280 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4134 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O11 S3 C2 C4 #5 7 17 1 1 -68.138 0.000 0.000 O11 S3 C4 C2 #4 7 17 1 1 67.138 0.000 0.000 C2 S3 C4 O11 #3 1 17 1 7 -61.547 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S3 C2 #4 O1 #2 C6 17 1 6 1 0 67.605 0.008 0.000 0.000 0.200 S3 C2 #4 C10 #11 H111 17 1 1 5 0 -58.280 0.001 0.000 0.000 0.300 S3 C2 #4 C10 #11 H112 17 1 1 5 0 -178.952 0.000 0.000 0.000 0.300 S3 C2 #4 C10 #11 H113 17 1 1 5 0 63.000 0.002 0.000 0.000 0.300 S3 C4 #5 C5 #6 C6 17 1 1 1 0 -61.613 0.001 0.000 0.000 0.300 S3 C4 #5 C5 #6 H61 17 1 1 5 0 177.745 0.001 0.000 0.000 0.300 S3 C4 #5 C5 #6 H62 17 1 1 5 0 59.799 0.000 0.000 0.000 0.300 S3 C4 #5 C7 #8 C8 17 1 1 1 0 68.887 0.016 0.000 0.000 0.300 S3 C4 #5 C7 #8 H81 17 1 1 5 0 -54.346 0.007 0.000 0.000 0.300 S3 C4 #5 C7 #8 H82 17 1 1 5 0 -170.959 0.016 0.000 0.000 0.300 O1 C2 #4 S3 #1 O11 6 1 17 7 0 53.894 0.009 0.000 0.000 0.350 O1 C2 #4 S3 #1 C4 6 1 17 1 0 -57.383 0.002 0.000 0.000 0.350 O1 C2 #4 C10 #11 H111 6 1 1 5 0 179.704 0.000 -0.654 1.072 0.279 O1 C2 #4 C10 #11 H112 6 1 1 5 0 59.031 0.293 -0.654 1.072 0.279 O1 C2 #4 C10 #11 H113 6 1 1 5 0 -59.016 0.293 -0.654 1.072 0.279 O1 C6 #7 C5 #6 C4 6 1 1 1 0 62.327 0.876 -0.688 1.757 0.477 O1 C6 #7 C5 #6 H61 6 1 1 5 0 -176.343 0.006 -0.654 1.072 0.279 O1 C6 #7 C5 #6 H62 6 1 1 5 0 -59.485 0.303 -0.654 1.072 0.279 O11 S3 #1 C2 #4 C10 7 17 1 1 0 -65.799 0.008 0.000 0.000 0.350 O11 S3 #1 C2 #4 H31 7 17 1 5 0 175.235 0.003 0.000 0.000 0.212 O11 S3 #1 C4 #5 C5 7 17 1 1 0 -57.754 0.001 0.000 0.000 0.350 O11 S3 #1 C4 #5 C7 7 17 1 1 0 64.691 0.005 0.000 0.000 0.350 O11 S3 #1 C4 #5 H71 7 17 1 5 0 -176.606 0.002 0.000 0.000 0.212 C2 S3 #1 C4 #5 C5 1 17 1 1 0 54.551 0.007 0.000 0.000 0.350 C2 S3 #1 C4 #5 C7 1 17 1 1 0 176.996 0.002 0.000 0.000 0.350 C2 S3 #1 C4 #5 H71 1 17 1 5 0 -64.301 0.007 0.000 0.000 0.536 C2 O1 #2 C6 #7 C5 1 6 1 1 0 -65.459 0.158 -0.681 0.755 0.755 C2 O1 #2 C6 #7 H51 1 6 1 5 0 58.739 0.667 0.571 0.319 0.570 C2 O1 #2 C6 #7 H52 1 6 1 5 0 174.862 0.014 0.571 0.319 0.570 C4 S3 #1 C2 #4 C10 1 17 1 1 0 -177.076 0.002 0.000 0.000 0.350 C4 S3 #1 C2 #4 H31 1 17 1 5 0 63.958 0.006 0.000 0.000 0.536 C4 C5 #6 C6 #7 H51 1 1 1 5 0 -60.920 -0.006 0.639 -0.630 0.264 C4 C5 #6 C6 #7 H52 1 1 1 5 0 -179.177 0.000 0.639 -0.630 0.264 C4 C7 #8 C8 #9 C9 1 1 1 1 0 176.659 0.005 0.103 0.681 0.332 C4 C7 #8 C8 #9 H91 1 1 1 5 0 -62.445 -0.027 0.639 -0.630 0.264 C4 C7 #8 C8 #9 H92 1 1 1 5 0 55.800 0.071 0.639 -0.630 0.264 C5 C4 #5 C7 #8 C8 1 1 1 1 0 -168.999 0.053 0.103 0.681 0.332 C5 C4 #5 C7 #8 H81 1 1 1 5 0 67.768 -0.089 0.639 -0.630 0.264 C5 C4 #5 C7 #8 H82 1 1 1 5 0 -48.845 0.194 0.639 -0.630 0.264 C6 O1 #2 C2 #4 C10 1 6 1 1 0 -171.744 0.047 -0.681 0.755 0.755 C6 O1 #2 C2 #4 H31 1 6 1 5 0 -52.780 0.681 0.571 0.319 0.570 C6 C5 #6 C4 #5 C7 1 1 1 1 0 175.962 0.007 0.103 0.681 0.332 C6 C5 #6 C4 #5 H71 1 1 1 5 0 55.620 0.074 0.639 -0.630 0.264 C7 C4 #5 C5 #6 H61 1 1 1 5 0 55.320 0.079 0.639 -0.630 0.264 C7 C4 #5 C5 #6 H62 1 1 1 5 0 -62.626 -0.029 0.639 -0.630 0.264 C7 C8 #9 C9 #10 H101 1 1 1 5 0 -179.967 0.000 0.639 -0.630 0.264 C7 C8 #9 C9 #10 H102 1 1 1 5 0 60.301 0.002 0.639 -0.630 0.264 C7 C8 #9 C9 #10 H103 1 1 1 5 0 -60.253 0.003 0.639 -0.630 0.264 C8 C7 #8 C4 #5 H71 1 1 1 5 0 -48.438 0.202 0.639 -0.630 0.264 C9 C8 #9 C7 #8 H81 1 1 1 5 0 -59.595 0.013 0.639 -0.630 0.264 C9 C8 #9 C7 #8 H82 1 1 1 5 0 56.101 0.066 0.639 -0.630 0.264 H101 C9 #10 C8 #9 H91 5 1 1 5 0 57.939 -0.777 0.284 -1.386 0.314 H101 C9 #10 C8 #9 H92 5 1 1 5 0 -58.674 -0.795 0.284 -1.386 0.314 H102 C9 #10 C8 #9 H91 5 1 1 5 0 -61.793 -0.867 0.284 -1.386 0.314 H102 C9 #10 C8 #9 H92 5 1 1 5 0 -178.405 0.000 0.284 -1.386 0.314 H103 C9 #10 C8 #9 H91 5 1 1 5 0 177.653 -0.001 0.284 -1.386 0.314 H103 C9 #10 C8 #9 H92 5 1 1 5 0 61.041 -0.850 0.284 -1.386 0.314 H81 C7 #8 C4 #5 H71 5 1 1 5 0 -171.670 -0.013 0.284 -1.386 0.314 H81 C7 #8 C8 #9 H91 5 1 1 5 0 61.301 -0.856 0.284 -1.386 0.314 H81 C7 #8 C8 #9 H92 5 1 1 5 0 179.546 0.000 0.284 -1.386 0.314 H82 C7 #8 C4 #5 H71 5 1 1 5 0 71.717 -1.034 0.284 -1.386 0.314 H82 C7 #8 C8 #9 H91 5 1 1 5 0 176.996 -0.002 0.284 -1.386 0.314 H82 C7 #8 C8 #9 H92 5 1 1 5 0 -64.758 -0.927 0.284 -1.386 0.314 H61 C5 #6 C4 #5 H71 5 1 1 5 0 -65.021 -0.931 0.284 -1.386 0.314 H61 C5 #6 C6 #7 H51 5 1 1 5 0 60.410 -0.836 0.284 -1.386 0.314 H61 C5 #6 C6 #7 H52 5 1 1 5 0 -57.846 -0.775 0.284 -1.386 0.314 H62 C5 #6 C4 #5 H71 5 1 1 5 0 177.033 -0.002 0.284 -1.386 0.314 H62 C5 #6 C6 #7 H51 5 1 1 5 0 177.267 -0.001 0.284 -1.386 0.314 H62 C5 #6 C6 #7 H52 5 1 1 5 0 59.011 -0.803 0.284 -1.386 0.314 H31 C2 #4 C10 #11 H111 5 1 1 5 0 60.197 -0.831 0.284 -1.386 0.314 H31 C2 #4 C10 #11 H112 5 1 1 5 0 -60.475 -0.837 0.284 -1.386 0.314 H31 C2 #4 C10 #11 H113 5 1 1 5 0 -178.523 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -7.0769 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 8.616 12.099 34.288 -22.189 3.185 -6.669 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O11 #3 O1 #2 3.114 0.013 0.356 -0.342 22.041 3.526 0.076 C4 #5 O1 #2 2.972 0.516 1.153 -0.636 -8.930 3.771 0.068 C5 #6 O11 #3 3.144 0.149 0.565 -0.417 0.000 3.747 0.067 C5 #6 C2 #4 2.948 1.082 1.965 -0.884 0.000 3.938 0.068 C6 #7 S3 #1 3.168 1.409 2.829 -1.420 2.449 4.111 0.131 C6 #7 O11 #3 3.707 -0.066 0.076 -0.143 -12.375 3.747 0.067 C7 #8 O11 #3 3.227 0.066 0.418 -0.352 0.000 3.747 0.067 C7 #8 C2 #4 4.128 -0.063 0.037 -0.099 0.000 3.938 0.068 C7 #8 C6 #7 3.882 -0.068 0.081 -0.149 0.000 3.938 0.068 C8 #9 S3 #1 3.308 0.704 1.779 -1.075 0.000 4.111 0.131 C8 #9 O11 #3 3.986 -0.059 0.030 -0.089 0.000 3.747 0.067 C8 #9 C5 #6 3.897 -0.068 0.077 -0.145 0.000 3.938 0.068 C9 #10 S3 #1 4.680 -0.088 0.024 -0.112 0.000 4.111 0.131 C9 #10 C4 #5 3.906 -0.068 0.075 -0.143 0.000 3.938 0.068 C10 #11 O11 #3 3.229 0.064 0.415 -0.351 0.000 3.747 0.067 C10 #11 C4 #5 4.105 -0.064 0.040 -0.103 0.000 3.938 0.068 C10 #11 C5 #6 4.358 -0.052 0.018 -0.070 0.000 3.938 0.068 C10 #11 C6 #7 3.687 -0.053 0.155 -0.208 0.000 3.938 0.068 H101 #12 C7 #8 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H102 #13 C7 #8 2.783 0.287 0.584 -0.298 0.000 3.599 0.028 H103 #14 C7 #8 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H81 #15 S3 #1 2.919 0.618 1.178 -0.560 0.000 3.841 0.047 H81 #15 O11 #3 2.826 0.036 0.226 -0.191 0.000 3.280 0.036 H81 #15 C5 #6 2.837 0.213 0.476 -0.263 0.000 3.599 0.028 H81 #15 C9 #10 2.759 0.324 0.639 -0.314 0.000 3.599 0.028 H81 #15 H102 #13 2.568 0.018 0.130 -0.111 0.000 2.970 0.022 H81 #15 H103 #14 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022 H82 #16 S3 #1 3.737 -0.046 0.067 -0.113 0.000 3.841 0.047 H82 #16 C5 #6 2.660 0.526 0.923 -0.397 0.000 3.599 0.028 H82 #16 C9 #10 2.709 0.417 0.771 -0.354 0.000 3.599 0.028 H82 #16 H102 #13 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H82 #16 H103 #14 2.514 0.038 0.166 -0.128 0.000 2.970 0.022 H61 #17 S3 #1 3.738 -0.046 0.067 -0.113 0.000 3.841 0.047 H61 #17 O1 #2 3.363 -0.035 0.030 -0.065 0.000 3.325 0.035 H61 #17 C7 #8 2.724 0.386 0.727 -0.341 0.000 3.599 0.028 H61 #17 H82 #16 2.399 0.108 0.281 -0.173 0.000 2.970 0.022 H62 #18 S3 #1 2.942 0.555 1.088 -0.533 0.000 3.841 0.047 H62 #18 O1 #2 2.689 0.173 0.453 -0.280 0.000 3.325 0.035 H62 #18 O11 #3 2.761 0.074 0.296 -0.222 0.000 3.280 0.036 H62 #18 C2 #4 3.337 -0.019 0.073 -0.092 0.000 3.599 0.028 H62 #18 C7 #8 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H62 #18 H81 #15 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022 H62 #18 H82 #16 2.996 -0.021 0.019 -0.041 0.000 2.970 0.022 H31 #19 C4 #5 2.863 0.184 0.431 -0.248 0.000 3.599 0.028 H31 #19 C5 #6 3.272 -0.012 0.093 -0.105 0.000 3.599 0.028 H31 #19 C6 #7 2.598 0.703 1.166 -0.462 0.000 3.599 0.028 H71 #20 O1 #2 3.287 -0.035 0.041 -0.076 0.000 3.325 0.035 H71 #20 O11 #3 3.602 -0.028 0.011 -0.039 0.000 3.280 0.036 H71 #20 C2 #4 2.848 0.201 0.457 -0.256 0.000 3.599 0.028 H71 #20 C6 #7 2.731 0.374 0.710 -0.336 0.000 3.599 0.028 H71 #20 C8 #9 2.717 0.400 0.747 -0.347 0.000 3.599 0.028 H71 #20 H81 #15 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022 H71 #20 H82 #16 2.559 0.021 0.135 -0.114 0.000 2.970 0.022 H71 #20 H61 #17 2.527 0.033 0.156 -0.123 0.000 2.970 0.022 H71 #20 H62 #18 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H71 #20 H31 #19 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H91 #21 S3 #1 2.918 0.620 1.181 -0.561 0.000 3.841 0.047 H91 #21 O11 #3 3.577 -0.029 0.012 -0.041 0.000 3.280 0.036 H91 #21 C4 #5 2.844 0.205 0.464 -0.259 0.000 3.599 0.028 H91 #21 H101 #12 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H91 #21 H102 #13 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H91 #21 H103 #14 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H91 #21 H81 #15 2.516 0.037 0.164 -0.127 0.000 2.970 0.022 H91 #21 H82 #16 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H91 #21 H71 #20 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H92 #22 S3 #1 3.691 -0.044 0.078 -0.123 0.000 3.841 0.047 H92 #22 C4 #5 2.779 0.291 0.591 -0.300 0.000 3.599 0.028 H92 #22 H101 #12 2.474 0.057 0.199 -0.142 0.000 2.970 0.022 H92 #22 H102 #13 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H92 #22 H103 #14 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H92 #22 H81 #15 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H92 #22 H82 #16 2.505 0.042 0.173 -0.131 0.000 2.970 0.022 H92 #22 H71 #20 2.480 0.054 0.194 -0.139 0.000 2.970 0.022 H51 #23 S3 #1 3.591 -0.036 0.110 -0.147 0.000 3.841 0.047 H51 #23 C2 #4 2.637 0.587 1.006 -0.420 0.000 3.599 0.028 H51 #23 C4 #5 2.800 0.261 0.547 -0.286 0.000 3.599 0.028 H51 #23 H61 #17 2.500 0.044 0.176 -0.132 0.000 2.970 0.022 H51 #23 H62 #18 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H51 #23 H31 #19 2.373 0.131 0.316 -0.185 0.000 2.970 0.022 H51 #23 H71 #20 2.554 0.023 0.138 -0.115 0.000 2.970 0.022 H52 #24 S3 #1 4.144 -0.040 0.018 -0.058 0.000 3.841 0.047 H52 #24 C2 #4 3.301 -0.016 0.083 -0.099 0.000 3.599 0.028 H52 #24 C4 #5 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H52 #24 H61 #17 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H52 #24 H62 #18 2.466 0.062 0.206 -0.144 0.000 2.970 0.022 H111 #25 S3 #1 2.932 0.581 1.125 -0.544 0.000 3.841 0.047 H111 #25 O1 #2 3.353 -0.035 0.032 -0.067 0.000 3.325 0.035 H111 #25 O11 #3 3.568 -0.030 0.012 -0.042 0.000 3.280 0.036 H111 #25 H31 #19 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H112 #26 S3 #1 3.724 -0.046 0.070 -0.116 0.000 3.841 0.047 H112 #26 O1 #2 2.635 0.245 0.564 -0.319 0.000 3.325 0.035 H112 #26 H31 #19 2.487 0.051 0.188 -0.137 0.000 2.970 0.022 H113 #27 S3 #1 2.970 0.484 0.985 -0.501 0.000 3.841 0.047 H113 #27 O1 #2 2.651 0.222 0.529 -0.307 0.000 3.325 0.035 H113 #27 O11 #3 2.909 0.002 0.160 -0.158 0.000 3.280 0.036 H113 #27 H31 #19 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 7-P-TOLYL-2,3-DIHYDRO-5H-THIAZOLO(4,3-B)THIAZOLE-3,5-DIONE 981051413 New Structure Name/Conformational Index: FOJPAV RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 5 PI PAIR ON O OR S 8 SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C2 #2 CR C3 #3 C=ON O3 #4 O=CN N4 #5 NC=O C5 #6 C=ON O5 #7 O=CN S6 #8 S C7 #9 C=C C71 #10 C=C C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB C12 #15 CB C13 #16 CB C14 #17 CR H21 #18 HC H11 #19 HC H9 #20 HC H10 #21 HC H12 #22 HC H13 #23 HC H141 #24 HC H142 #25 HC H143 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C2 #2 1 C3 #3 3 O3 #4 7 N4 #5 10 C5 #6 3 O5 #7 7 S6 #8 15 C7 #9 2 C71 #10 2 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 C12 #15 37 C13 #16 37 C14 #17 1 H21 #18 5 H11 #19 5 H9 #20 5 H10 #21 5 H12 #22 5 H13 #23 5 H141 #24 5 H142 #25 5 H143 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O3 #4 0.000 N4 #5 0.000 C5 #6 0.000 O5 #7 0.000 S6 #8 0.000 C7 #9 0.000 C71 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000 C14 #17 0.000 H21 #18 0.000 H11 #19 0.000 H9 #20 0.000 H10 #21 0.000 H12 #22 0.000 H13 #23 0.000 H141 #24 0.000 H142 #25 0.000 H143 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.331 C2 #2 0.291 C3 #3 0.569 O3 #4 -0.570 N4 #5 -0.229 C5 #6 0.771 O5 #7 -0.570 S6 #8 -0.242 C7 #9 0.073 C71 #10 0.210 C8 #11 0.028 C9 #12 -0.150 C10 #13 -0.150 C11 #14 -0.143 C12 #15 -0.150 C13 #16 -0.150 C14 #17 0.143 H21 #18 0.000 H11 #19 0.000 H9 #20 0.150 H10 #21 0.150 H12 #22 0.150 H13 #23 0.150 H141 #24 0.000 H142 #25 0.000 H143 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 10.54305 Bond Stretching 2.79956 Angle Bending 13.49092 Out-of-Plane Bending 0.01584 Stretch-Bend -1.39913 Bond Torsion Rotatable Bonds 5.43031 Ring Bonds 2.29346 Total Torsion 7.72377 Nonbonded vdW Repulsion 43.30860 vdW Attraction -25.73281 Net vdW 17.57579 Electrostatic -29.66370 RMS gradient = 3.92E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #2 15 1 0 1.828 1.805 0.023 0.104 2.893 S1 #1 C71 #10 15 2 0 1.705 1.720 -0.015 0.062 3.896 C2 #2 C3 #3 1 3 0 1.520 1.492 0.028 0.228 4.190 C2 #2 H21 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #2 H11 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 O3 #4 3 7 0 1.224 1.222 0.002 0.004 12.950 C3 #3 N4 #5 3 10 0 1.387 1.369 0.018 0.130 5.829 N4 #5 C5 #6 10 3 0 1.385 1.369 0.016 0.102 5.829 N4 #5 C71 #10 10 2 0 1.368 1.362 0.006 0.016 6.329 C5 #6 O5 #7 3 7 0 1.217 1.222 -0.005 0.020 12.950 C5 #6 S6 #8 3 15 0 1.785 1.748 0.037 0.317 3.536 S6 #8 C7 #9 15 2 0 1.746 1.720 0.026 0.179 3.896 C7 #9 C71 #10 2 2 0 1.337 1.333 0.004 0.009 9.505 C7 #9 C8 #11 2 37 1 1.462 1.449 0.013 0.060 5.007 C8 #11 C9 #12 37 37 0 1.402 1.374 0.028 0.288 5.573 C8 #11 C13 #16 37 37 0 1.401 1.374 0.027 0.280 5.573 C9 #12 C10 #13 37 37 0 1.398 1.374 0.024 0.223 5.573 C9 #12 H9 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C10 #13 C11 #14 37 37 0 1.398 1.374 0.024 0.229 5.573 C10 #13 H10 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C11 #14 C12 #15 37 37 0 1.399 1.374 0.025 0.230 5.573 C11 #14 C14 #17 37 1 0 1.500 1.486 0.014 0.069 4.957 C12 #15 C13 #16 37 37 0 1.398 1.374 0.024 0.223 5.573 C12 #15 H12 #22 37 5 0 1.088 1.084 0.004 0.006 5.306 C13 #16 H13 #23 37 5 0 1.088 1.084 0.004 0.006 5.306 C14 #17 H141 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C14 #17 H142 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C14 #17 H143 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.7996 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C71 1 15 2 0 92.244 97.853 -5.609 0.947 1.321 S1 C2 #2 C3 15 1 3 0 106.954 107.192 -0.238 0.001 1.125 S1 C2 #2 H21 15 1 5 0 109.839 109.609 0.230 0.001 0.576 S1 C2 #2 H11 15 1 5 0 109.825 109.609 0.216 0.001 0.576 C3 C2 #2 H21 3 1 5 0 109.651 108.385 1.266 0.023 0.650 C3 C2 #2 H11 3 1 5 0 109.650 108.385 1.265 0.023 0.650 H21 C2 #2 H11 5 1 5 0 110.841 108.836 2.005 0.045 0.516 C2 C3 #3 O3 1 3 7 0 122.582 124.410 -1.828 0.070 0.938 C2 C3 #3 N4 1 3 10 0 110.308 112.735 -2.427 0.129 0.984 O3 C3 #3 N4 7 3 10 0 127.110 127.152 -0.042 0.000 0.907 C3 N4 #5 C5 3 10 3 0 127.391 120.274 7.117 0.748 0.709 C3 N4 #5 C71 3 10 2 0 117.196 120.703 -3.507 0.276 1.000 C5 N4 #5 C71 3 10 2 0 115.411 120.703 -5.292 0.637 1.000 N4 C5 #6 O5 10 3 7 0 130.289 127.152 3.137 0.191 0.907 N4 C5 #6 S6 10 3 15 0 107.244 112.206 -4.962 0.652 1.167 O5 C5 #6 S6 7 3 15 0 122.467 123.313 -0.846 0.017 1.101 C5 S6 #8 C7 3 15 2 0 91.599 98.813 -7.214 1.580 1.318 S6 C7 #9 C71 15 2 2 0 110.563 121.553 -10.990 2.654 0.931 S6 C7 #9 C8 15 2 37 1 119.682 115.757 3.925 0.331 1.007 C71 C7 #9 C8 2 2 37 1 129.755 117.508 12.247 1.798 0.598 S1 C71 #10 N4 15 2 10 0 113.298 117.519 -4.221 0.433 1.078 S1 C71 #10 C7 15 2 2 0 131.514 121.553 9.961 1.884 0.931 N4 C71 #10 C7 10 2 2 0 115.183 120.828 -5.645 0.728 1.003 C7 C8 #11 C9 2 37 37 1 120.815 119.695 1.120 0.019 0.712 C7 C8 #11 C13 2 37 37 1 120.547 119.695 0.852 0.011 0.712 C9 C8 #11 C13 37 37 37 0 118.638 119.977 -1.339 0.027 0.669 C8 C9 #12 C10 37 37 37 0 120.675 119.977 0.698 0.007 0.669 C8 C9 #12 H9 37 37 5 0 120.669 120.571 0.098 0.000 0.563 C10 C9 #12 H9 37 37 5 0 118.656 120.571 -1.915 0.046 0.563 C9 C10 #13 C11 37 37 37 0 120.496 119.977 0.519 0.004 0.669 C9 C10 #13 H10 37 37 5 0 119.199 120.571 -1.372 0.023 0.563 C11 C10 #13 H10 37 37 5 0 120.305 120.571 -0.266 0.001 0.563 C10 C11 #14 C12 37 37 37 0 119.001 119.977 -0.976 0.014 0.669 C10 C11 #14 C14 37 37 1 0 120.468 120.419 0.049 0.000 0.803 C12 C11 #14 C14 37 37 1 0 120.472 120.419 0.053 0.000 0.803 C11 C12 #15 C13 37 37 37 0 120.508 119.977 0.531 0.004 0.669 C11 C12 #15 H12 37 37 5 0 120.276 120.571 -0.295 0.001 0.563 C13 C12 #15 H12 37 37 5 0 119.215 120.571 -1.356 0.023 0.563 C8 C13 #16 C12 37 37 37 0 120.670 119.977 0.693 0.007 0.669 C8 C13 #16 H13 37 37 5 0 120.714 120.571 0.143 0.000 0.563 C12 C13 #16 H13 37 37 5 0 118.615 120.571 -1.956 0.048 0.563 C11 C14 #17 H141 37 1 5 0 110.893 109.491 1.402 0.027 0.627 C11 C14 #17 H142 37 1 5 0 110.892 109.491 1.401 0.027 0.627 C11 C14 #17 H143 37 1 5 0 109.988 109.491 0.497 0.003 0.627 H141 C14 #17 H142 5 1 5 0 107.227 108.836 -1.609 0.030 0.516 H141 C14 #17 H143 5 1 5 0 108.886 108.836 0.050 0.000 0.516 H142 C14 #17 H143 5 1 5 0 108.878 108.836 0.042 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 13.4909 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C71 1 15 2 0 92.244 -5.609 0.023 -0.097 0.300 C71 S1 #1 C2 2 15 1 0 92.244 -5.609 -0.015 0.062 0.300 S1 C2 #2 C3 15 1 3 0 106.954 -0.238 0.023 -0.007 0.500 C3 C2 #2 S1 3 1 15 0 106.954 -0.238 0.028 -0.005 0.300 S1 C2 #2 H21 15 1 5 0 109.839 0.230 0.023 0.003 0.255 H21 C2 #2 S1 5 1 15 0 109.839 0.230 0.000 0.000 0.018 S1 C2 #2 H11 15 1 5 0 109.825 0.216 0.023 0.003 0.255 H11 C2 #2 S1 5 1 15 0 109.825 0.216 0.000 0.000 0.018 C3 C2 #2 H21 3 1 5 0 109.651 1.266 0.028 0.014 0.157 H21 C2 #2 C3 5 1 3 0 109.651 1.266 0.000 0.000 0.115 C3 C2 #2 H11 3 1 5 0 109.650 1.265 0.028 0.014 0.157 H11 C2 #2 C3 5 1 3 0 109.650 1.265 0.000 0.000 0.115 H21 C2 #2 H11 5 1 5 0 110.841 2.005 0.000 0.000 0.115 H11 C2 #2 H21 5 1 5 0 110.841 2.005 0.000 0.000 0.115 C2 C3 #3 O3 1 3 7 0 122.582 -1.828 0.028 -0.020 0.154 O3 C3 #3 C2 7 3 1 0 122.582 -1.828 0.002 -0.009 0.856 C2 C3 #3 N4 1 3 10 0 110.308 -2.427 0.028 -0.038 0.223 N4 C3 #3 C2 10 3 1 0 110.308 -2.427 0.018 -0.080 0.732 O3 C3 #3 N4 7 3 10 0 127.110 -0.042 0.002 0.000 0.771 N4 C3 #3 O3 10 3 7 0 127.110 -0.042 0.018 -0.001 0.353 C3 N4 #5 C5 3 10 3 0 127.391 7.117 0.018 -0.070 -0.219 C5 N4 #5 C3 3 10 3 0 127.391 7.117 0.016 -0.062 -0.219 C3 N4 #5 C71 3 10 2 0 117.196 -3.507 0.018 -0.047 0.300 C71 N4 #5 C3 2 10 3 0 117.196 -3.507 0.006 -0.016 0.300 C5 N4 #5 C71 3 10 2 0 115.411 -5.292 0.016 -0.063 0.300 C71 N4 #5 C5 2 10 3 0 115.411 -5.292 0.006 -0.024 0.300 N4 C5 #6 O5 10 3 7 0 130.289 3.137 0.016 0.044 0.353 O5 C5 #6 N4 7 3 10 0 130.289 3.137 -0.005 -0.028 0.771 N4 C5 #6 S6 10 3 15 0 107.244 -4.962 0.016 -0.059 0.300 S6 C5 #6 N4 15 3 10 0 107.244 -4.962 0.037 -0.228 0.500 O5 C5 #6 S6 7 3 15 0 122.467 -0.846 -0.005 0.003 0.300 S6 C5 #6 O5 15 3 7 0 122.467 -0.846 0.037 -0.039 0.500 C5 S6 #8 C7 3 15 2 0 91.599 -7.214 0.037 -0.199 0.300 C7 S6 #8 C5 2 15 3 0 91.599 -7.214 0.026 -0.141 0.300 S6 C7 #9 C71 15 2 2 0 110.563 -10.990 0.026 -0.358 0.500 C71 C7 #9 S6 2 2 15 0 110.563 -10.990 0.004 -0.030 0.300 S6 C7 #9 C8 15 2 37 2 119.682 3.925 0.026 0.128 0.500 C8 C7 #9 S6 37 2 15 2 119.682 3.925 0.013 0.039 0.300 C71 C7 #9 C8 2 2 37 2 129.755 12.247 0.004 0.016 0.143 C8 C7 #9 C71 37 2 2 2 129.755 12.247 0.013 0.069 0.172 S1 C71 #10 N4 15 2 10 0 113.298 -4.221 -0.015 0.077 0.500 N4 C71 #10 S1 10 2 15 0 113.298 -4.221 0.006 -0.019 0.300 S1 C71 #10 C7 15 2 2 0 131.514 9.961 -0.015 -0.183 0.500 C7 C71 #10 S1 2 2 15 0 131.514 9.961 0.004 0.027 0.300 N4 C71 #10 C7 10 2 2 0 115.183 -5.645 0.006 -0.025 0.300 C7 C71 #10 N4 2 2 10 0 115.183 -5.645 0.004 -0.015 0.300 C7 C8 #11 C9 2 37 37 1 120.815 1.120 0.013 0.012 0.321 C9 C8 #11 C7 37 37 2 1 120.815 1.120 0.028 0.018 0.235 C7 C8 #11 C13 2 37 37 1 120.547 0.852 0.013 0.009 0.321 C13 C8 #11 C7 37 37 2 1 120.547 0.852 0.027 0.014 0.235 C9 C8 #11 C13 37 37 37 0 118.638 -1.339 0.028 0.038 -0.411 C13 C8 #11 C9 37 37 37 0 118.638 -1.339 0.027 0.038 -0.411 C8 C9 #12 C10 37 37 37 0 120.675 0.698 0.028 -0.020 -0.411 C10 C9 #12 C8 37 37 37 0 120.675 0.698 0.024 -0.017 -0.411 C8 C9 #12 H9 37 37 5 0 120.669 0.098 0.028 0.002 0.250 H9 C9 #12 C8 5 37 37 0 120.669 0.098 0.004 0.000 0.279 C10 C9 #12 H9 37 37 5 0 118.656 -1.915 0.024 -0.029 0.250 H9 C9 #12 C10 5 37 37 0 118.656 -1.915 0.004 -0.006 0.279 C9 C10 #13 C11 37 37 37 0 120.496 0.519 0.024 -0.013 -0.411 C11 C10 #13 C9 37 37 37 0 120.496 0.519 0.024 -0.013 -0.411 C9 C10 #13 H10 37 37 5 0 119.199 -1.372 0.024 -0.021 0.250 H10 C10 #13 C9 5 37 37 0 119.199 -1.372 0.004 -0.004 0.279 C11 C10 #13 H10 37 37 5 0 120.305 -0.266 0.024 -0.004 0.250 H10 C10 #13 C11 5 37 37 0 120.305 -0.266 0.004 -0.001 0.279 C10 C11 #14 C12 37 37 37 0 119.001 -0.976 0.024 0.025 -0.411 C12 C11 #14 C10 37 37 37 0 119.001 -0.976 0.025 0.025 -0.411 C10 C11 #14 C14 37 37 1 0 120.468 0.049 0.024 0.001 0.311 C14 C11 #14 C10 1 37 37 0 120.468 0.049 0.014 0.001 0.485 C12 C11 #14 C14 37 37 1 0 120.472 0.053 0.025 0.001 0.311 C14 C11 #14 C12 1 37 37 0 120.472 0.053 0.014 0.001 0.485 C11 C12 #15 C13 37 37 37 0 120.508 0.531 0.025 -0.013 -0.411 C13 C12 #15 C11 37 37 37 0 120.508 0.531 0.024 -0.013 -0.411 C11 C12 #15 H12 37 37 5 0 120.276 -0.295 0.025 -0.005 0.250 H12 C12 #15 C11 5 37 37 0 120.276 -0.295 0.004 -0.001 0.279 C13 C12 #15 H12 37 37 5 0 119.215 -1.356 0.024 -0.021 0.250 H12 C12 #15 C13 5 37 37 0 119.215 -1.356 0.004 -0.004 0.279 C8 C13 #16 C12 37 37 37 0 120.670 0.693 0.027 -0.019 -0.411 C12 C13 #16 C8 37 37 37 0 120.670 0.693 0.024 -0.017 -0.411 C8 C13 #16 H13 37 37 5 0 120.714 0.143 0.027 0.002 0.250 H13 C13 #16 C8 5 37 37 0 120.714 0.143 0.004 0.000 0.279 C12 C13 #16 H13 37 37 5 0 118.615 -1.956 0.024 -0.030 0.250 H13 C13 #16 C12 5 37 37 0 118.615 -1.956 0.004 -0.005 0.279 C11 C14 #17 H141 37 1 5 0 110.893 1.402 0.014 0.014 0.287 H141 C14 #17 C11 5 1 37 0 110.893 1.402 0.002 0.001 0.074 C11 C14 #17 H142 37 1 5 0 110.892 1.401 0.014 0.014 0.287 H142 C14 #17 C11 5 1 37 0 110.892 1.401 0.002 0.001 0.074 C11 C14 #17 H143 37 1 5 0 109.988 0.497 0.014 0.005 0.287 H143 C14 #17 C11 5 1 37 0 109.988 0.497 0.001 0.000 0.074 H141 C14 #17 H142 5 1 5 0 107.227 -1.609 0.002 -0.001 0.115 H142 C14 #17 H141 5 1 5 0 107.227 -1.609 0.002 -0.001 0.115 H141 C14 #17 H143 5 1 5 0 108.886 0.050 0.002 0.000 0.115 H143 C14 #17 H141 5 1 5 0 108.886 0.050 0.001 0.000 0.115 H142 C14 #17 H143 5 1 5 0 108.878 0.042 0.002 0.000 0.115 H143 C14 #17 H142 5 1 5 0 108.878 0.042 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.3991 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C3 O3 N4 #5 1 3 7 10 0.057 0.000 0.129 C2 C3 N4 O3 #4 1 3 10 7 0.000 0.000 0.129 O3 C3 N4 C2 #2 7 3 10 1 0.061 0.000 0.129 C3 N4 C5 C71 #10 3 10 3 2 -0.518 0.000 -0.020 C3 N4 C71 C5 #6 3 10 2 3 0.462 0.000 -0.020 C5 N4 C71 C3 #3 3 10 2 3 -0.455 0.000 -0.020 N4 C5 O5 S6 #8 10 3 7 15 0.000 0.000 0.130 N4 C5 S6 O5 #7 10 3 15 7 0.000 0.000 0.130 O5 C5 S6 N4 #5 7 3 15 10 0.000 0.000 0.130 S6 C7 C71 C8 #11 15 2 2 37 0.000 0.000 0.020 S6 C7 C8 C71 #10 15 2 37 2 0.060 0.000 0.020 C71 C7 C8 S6 #8 2 2 37 15 -0.068 0.000 0.020 S1 C71 N4 C7 #9 15 2 10 2 -0.560 0.000 0.020 S1 C71 C7 N4 #5 15 2 2 10 0.687 0.000 0.020 N4 C71 C7 S1 #1 10 2 2 15 -0.569 0.000 0.020 C7 C8 C9 C13 #16 2 37 37 37 0.137 0.000 0.031 C7 C8 C13 C9 #12 2 37 37 37 -0.136 0.000 0.031 C9 C8 C13 C7 #9 37 37 37 2 0.134 0.000 0.031 C8 C9 C10 H9 #20 37 37 37 5 0.000 0.000 0.015 C8 C9 H9 C10 #13 37 37 5 37 0.000 0.000 0.015 C10 C9 H9 C8 #11 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 H10 #21 37 37 37 5 0.000 0.000 0.015 C9 C10 H10 C11 #14 37 37 5 37 0.000 0.000 0.015 C11 C10 H10 C9 #12 37 37 5 37 0.000 0.000 0.015 C10 C11 C12 C14 #17 37 37 37 1 -2.394 0.005 0.040 C10 C11 C14 C12 #15 37 37 1 37 2.430 0.005 0.040 C12 C11 C14 C10 #13 37 37 1 37 -2.430 0.005 0.040 C11 C12 C13 H12 #22 37 37 37 5 0.000 0.000 0.015 C11 C12 H12 C13 #16 37 37 5 37 0.000 0.000 0.015 C13 C12 H12 C11 #14 37 37 5 37 0.000 0.000 0.015 C8 C13 C12 H13 #23 37 37 37 5 0.442 0.000 0.015 C8 C13 H13 C12 #15 37 37 5 37 -0.442 0.000 0.015 C12 C13 H13 C8 #11 37 37 5 37 0.433 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0158 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 C3 #3 O3 15 1 3 7 0 179.898 0.000 0.000 0.400 0.400 S1 C2 #2 C3 #3 N4 15 1 3 10 5 -0.041 0.000 0.000 0.000 0.000 S1 C71 #10 N4 #5 C3 15 2 10 3 0 -0.048 0.000 0.000 6.000 0.000 S1 C71 #10 N4 #5 C5 15 2 10 3 0 179.440 0.001 0.000 6.000 0.000 S1 C71 #10 C7 #9 S6 15 2 2 15 0 -179.293 0.002 0.000 12.000 0.000 S1 C71 #10 C7 #9 C8 15 2 2 37 0 0.780 0.002 0.000 12.000 0.000 C2 S1 #1 C71 #10 N4 1 15 2 10 5 0.017 0.000 0.000 1.423 0.000 C2 S1 #1 C71 #10 C7 1 15 2 2 0 179.269 0.000 0.000 1.423 0.000 C2 C3 #3 N4 #5 C5 1 3 10 3 0 -179.360 0.001 0.000 6.000 0.000 C2 C3 #3 N4 #5 C71 1 3 10 2 5 0.058 0.000 0.000 6.000 0.000 C3 C2 #2 S1 #1 C71 3 1 15 2 5 0.014 0.336 0.000 0.000 0.336 C3 N4 #5 C5 #6 O5 3 10 3 7 0 -0.570 0.631 0.776 -0.585 -0.145 C3 N4 #5 C5 #6 S6 3 10 3 15 0 179.392 0.001 0.000 6.000 0.000 C3 N4 #5 C71 #10 C7 3 10 2 2 0 -179.429 0.001 0.000 6.000 0.000 O3 C3 #3 C2 #2 H21 7 3 1 5 0 -61.050 -0.588 0.659 -1.407 0.308 O3 C3 #3 C2 #2 H11 7 3 1 5 0 60.864 -0.583 0.659 -1.407 0.308 O3 C3 #3 N4 #5 C5 7 3 10 3 0 0.705 0.631 0.776 -0.585 -0.145 O3 C3 #3 N4 #5 C71 7 3 10 2 0 -179.877 0.000 0.000 6.000 0.000 N4 C3 #3 C2 #2 H21 10 3 1 5 0 119.011 0.511 -0.412 0.693 0.087 N4 C3 #3 C2 #2 H11 10 3 1 5 0 -119.075 0.510 -0.412 0.693 0.087 N4 C5 #6 S6 #8 C7 10 3 15 2 0 0.005 0.000 0.000 1.423 0.000 N4 C71 #10 C7 #9 S6 10 2 2 15 0 -0.052 0.000 0.000 12.000 0.000 N4 C71 #10 C7 #9 C8 10 2 2 37 0 -179.980 0.000 0.000 12.000 0.000 C5 N4 #5 C71 #10 C7 3 10 2 2 0 0.059 0.000 0.000 6.000 0.000 C5 S6 #8 C7 #9 C71 3 15 2 2 0 0.026 0.000 0.000 1.423 0.000 C5 S6 #8 C7 #9 C8 3 15 2 37 2 179.962 0.000 0.000 1.423 0.000 O5 C5 #6 N4 #5 C71 7 3 10 2 0 -179.997 0.000 0.000 6.000 0.000 O5 C5 #6 S6 #8 C7 7 3 15 2 0 179.970 0.000 0.000 1.423 0.000 S6 C5 #6 N4 #5 C71 15 3 10 2 0 -0.035 0.000 0.000 6.000 0.000 S6 C7 #9 C8 #11 C9 15 2 37 37 1 58.750 1.462 0.000 2.000 0.000 S6 C7 #9 C8 #11 C13 15 2 37 37 1 -121.091 1.467 0.000 2.000 0.000 C7 C8 #11 C9 #12 C10 2 37 37 37 0 179.841 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 H9 2 37 37 5 0 -0.127 0.000 0.000 7.000 0.000 C7 C8 #11 C13 #16 C12 2 37 37 37 0 -179.825 0.000 0.000 7.000 0.000 C7 C8 #11 C13 #16 H13 2 37 37 5 0 0.689 0.001 0.000 7.000 0.000 C71 S1 #1 C2 #2 H21 2 15 1 5 0 -118.916 0.400 0.000 0.000 0.400 C71 S1 #1 C2 #2 H11 2 15 1 5 0 118.935 0.400 0.000 0.000 0.400 C71 C7 #9 C8 #11 C9 2 2 37 37 1 -121.328 1.559 0.000 1.542 0.434 C71 C7 #9 C8 #11 C13 2 2 37 37 1 58.831 1.129 0.000 1.542 0.434 C8 C9 #12 C10 #13 C11 37 37 37 37 0 -0.479 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 H10 37 37 37 5 0 179.549 0.000 0.000 7.000 0.000 C8 C13 #16 C12 #15 C11 37 37 37 37 0 0.448 0.000 0.000 7.000 0.000 C8 C13 #16 C12 #15 H12 37 37 37 5 0 -179.511 0.001 0.000 7.000 0.000 C9 C8 #11 C13 #16 C12 37 37 37 37 0 0.330 0.000 0.000 7.000 0.000 C9 C8 #11 C13 #16 H13 37 37 37 5 0 -179.156 0.002 0.000 7.000 0.000 C9 C10 #13 C11 #14 C12 37 37 37 37 0 1.245 0.003 0.000 7.000 0.000 C9 C10 #13 C11 #14 C14 37 37 37 1 0 178.467 0.005 0.000 7.000 0.000 C10 C9 #12 C8 #11 C13 37 37 37 37 0 -0.315 0.000 0.000 7.000 0.000 C10 C11 #14 C12 #15 C13 37 37 37 37 0 -1.230 0.003 0.000 7.000 0.000 C10 C11 #14 C12 #15 H12 37 37 37 5 0 178.729 0.003 0.000 7.000 0.000 C10 C11 #14 C14 #17 H141 37 37 1 5 0 150.923 0.087 0.000 -0.420 0.391 C10 C11 #14 C14 #17 H142 37 37 1 5 0 31.910 0.059 0.000 -0.420 0.391 C10 C11 #14 C14 #17 H143 37 37 1 5 0 -88.578 -0.239 0.000 -0.420 0.391 C11 C10 #13 C9 #12 H9 37 37 37 5 0 179.490 0.001 0.000 7.000 0.000 C11 C12 #15 C13 #16 H13 37 37 37 5 0 179.945 0.000 0.000 7.000 0.000 C12 C11 #14 C10 #13 H10 37 37 37 5 0 -178.783 0.003 0.000 7.000 0.000 C12 C11 #14 C14 #17 H141 37 37 1 5 0 -31.896 0.059 0.000 -0.420 0.391 C12 C11 #14 C14 #17 H142 37 37 1 5 0 -150.909 0.087 0.000 -0.420 0.391 C12 C11 #14 C14 #17 H143 37 37 1 5 0 88.603 -0.239 0.000 -0.420 0.391 C13 C8 #11 C9 #12 H9 37 37 37 5 0 179.717 0.000 0.000 7.000 0.000 C13 C12 #15 C11 #14 C14 37 37 37 1 0 -178.452 0.005 0.000 7.000 0.000 C14 C11 #14 C10 #13 H10 1 37 37 5 0 -1.561 0.005 0.000 7.000 0.000 C14 C11 #14 C12 #15 H12 1 37 37 5 0 1.507 0.005 0.000 7.000 0.000 H9 C9 #12 C10 #13 H10 5 37 37 5 0 -0.483 0.000 0.000 7.000 0.000 H12 C12 #15 C13 #16 H13 5 37 37 5 0 -0.015 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.7238 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -6.658 17.576 43.309 -25.733 -29.664 5.430 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 S1 #1 3.884 -0.106 0.185 -0.291 11.944 4.040 0.113 C5 #6 S1 #1 3.859 -0.076 0.372 -0.449 -16.262 4.198 0.129 C5 #6 C2 #2 3.738 -0.057 0.141 -0.198 14.751 3.961 0.068 C5 #6 O3 #4 2.969 0.519 1.144 -0.624 -36.254 3.776 0.066 O5 #7 C3 #3 3.019 0.394 0.954 -0.561 -26.318 3.776 0.066 O5 #7 O3 #4 3.009 0.075 0.478 -0.403 35.275 3.493 0.076 S6 #8 S1 #1 4.238 -0.259 0.395 -0.654 4.652 4.369 0.268 S6 #8 C2 #2 4.825 -0.080 0.020 -0.100 -4.796 4.180 0.128 S6 #8 C3 #3 3.933 -0.102 0.294 -0.396 -8.609 4.198 0.129 S6 #8 O3 #4 4.668 -0.070 0.017 -0.087 9.709 4.040 0.113 C7 #9 C2 #2 3.884 -0.060 0.122 -0.182 1.338 4.075 0.067 C7 #9 C3 #3 3.546 0.053 0.394 -0.342 2.861 4.095 0.067 C7 #9 O5 #7 3.724 -0.054 0.115 -0.169 -2.731 3.916 0.061 C71 #10 O3 #4 3.518 -0.013 0.231 -0.245 -8.356 3.916 0.061 C71 #10 O5 #7 3.507 -0.009 0.241 -0.250 -8.382 3.916 0.061 C8 #11 S1 #1 3.405 0.891 2.080 -1.189 -0.678 4.286 0.134 C8 #11 N4 #5 3.704 -0.034 0.211 -0.245 -0.431 4.055 0.068 C8 #11 C5 #6 3.959 -0.064 0.103 -0.167 1.360 4.095 0.067 C9 #12 S1 #1 4.458 -0.126 0.080 -0.206 3.657 4.286 0.134 C9 #12 N4 #5 4.666 -0.043 0.011 -0.054 2.419 4.055 0.068 C9 #12 C5 #6 4.733 -0.042 0.010 -0.052 -8.029 4.095 0.067 C9 #12 S6 #8 3.335 1.238 2.597 -1.359 2.670 4.286 0.134 C9 #12 C71 #10 3.606 0.071 0.434 -0.362 -2.146 4.193 0.068 C10 #13 S6 #8 4.648 -0.110 0.047 -0.157 2.566 4.286 0.134 C10 #13 C7 #9 3.774 -0.017 0.252 -0.269 -0.709 4.193 0.068 C10 #13 C71 #10 4.840 -0.042 0.010 -0.053 -2.139 4.193 0.068 C11 #14 C7 #9 4.285 -0.066 0.051 -0.118 -0.798 4.193 0.068 C11 #14 C8 #11 2.823 3.591 5.329 -1.738 -0.353 4.193 0.068 C12 #15 S1 #1 4.777 -0.099 0.033 -0.131 3.416 4.286 0.134 C12 #15 S6 #8 5.035 -0.077 0.016 -0.093 2.370 4.286 0.134 C12 #15 C7 #9 3.772 -0.017 0.254 -0.270 -0.710 4.193 0.068 C12 #15 C71 #10 4.563 -0.055 0.023 -0.078 -2.267 4.193 0.068 C12 #15 C9 #12 2.786 4.080 5.968 -1.888 1.976 4.193 0.068 C13 #16 S1 #1 3.625 0.241 1.036 -0.795 4.487 4.286 0.134 C13 #16 N4 #5 4.474 -0.052 0.019 -0.071 2.521 4.055 0.068 C13 #16 S6 #8 3.858 -0.034 0.497 -0.531 2.314 4.286 0.134 C13 #16 C71 #10 3.225 0.746 1.489 -0.743 -2.395 4.193 0.068 C13 #16 C10 #13 2.787 4.075 5.962 -1.887 1.976 4.193 0.068 C14 #17 C8 #11 4.323 -0.059 0.031 -0.090 0.310 4.075 0.067 C14 #17 C9 #12 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C14 #17 C13 #16 3.804 -0.050 0.158 -0.209 -1.391 4.075 0.067 H21 #18 O3 #4 2.754 0.080 0.305 -0.226 0.000 3.280 0.036 H21 #18 N4 #5 3.108 0.016 0.161 -0.145 0.000 3.563 0.030 H21 #18 C71 #10 3.284 0.019 0.145 -0.125 0.000 3.793 0.025 H11 #19 O3 #4 2.753 0.081 0.307 -0.226 0.000 3.280 0.036 H11 #19 N4 #5 3.109 0.016 0.160 -0.144 0.000 3.563 0.030 H11 #19 C71 #10 3.284 0.019 0.145 -0.125 0.000 3.793 0.025 H9 #20 S6 #8 3.152 0.252 0.623 -0.372 -3.764 3.929 0.044 H9 #20 C7 #9 2.724 0.651 1.069 -0.417 0.978 3.793 0.025 H9 #20 C71 #10 3.789 -0.025 0.025 -0.049 2.724 3.793 0.025 H9 #20 C11 #14 3.403 -0.005 0.095 -0.100 -1.553 3.793 0.025 H9 #20 C12 #15 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H9 #20 C13 #16 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H10 #21 C8 #11 3.411 -0.006 0.092 -0.098 0.307 3.793 0.025 H10 #21 C12 #15 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025 H10 #21 C13 #16 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H10 #21 C14 #17 2.731 0.373 0.708 -0.335 1.927 3.599 0.028 H10 #21 H9 #20 2.451 0.071 0.221 -0.150 2.241 2.970 0.022 H12 #22 C8 #11 3.411 -0.006 0.092 -0.098 0.307 3.793 0.025 H12 #22 C9 #12 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H12 #22 C10 #13 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H12 #22 C14 #17 2.731 0.374 0.709 -0.336 1.928 3.599 0.028 H13 #23 S1 #1 3.336 0.072 0.330 -0.258 -4.869 3.929 0.044 H13 #23 S6 #8 4.081 -0.042 0.027 -0.069 -2.918 3.929 0.044 H13 #23 C7 #9 2.719 0.666 1.088 -0.422 0.979 3.793 0.025 H13 #23 C71 #10 3.119 0.087 0.263 -0.175 3.301 3.793 0.025 H13 #23 C9 #12 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H13 #23 C10 #13 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H13 #23 C11 #14 3.403 -0.005 0.095 -0.100 -1.553 3.793 0.025 H13 #23 H12 #22 2.450 0.071 0.222 -0.151 2.241 2.970 0.022 H141 #24 C10 #13 3.378 -0.001 0.104 -0.104 0.000 3.793 0.025 H141 #24 C12 #15 2.677 0.795 1.262 -0.467 0.000 3.793 0.025 H141 #24 C13 #16 4.053 -0.021 0.010 -0.032 0.000 3.793 0.025 H141 #24 H12 #22 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H142 #25 C9 #12 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H142 #25 C10 #13 2.677 0.795 1.262 -0.467 0.000 3.793 0.025 H142 #25 C12 #15 3.378 -0.001 0.104 -0.104 0.000 3.793 0.025 H142 #25 H10 #21 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H143 #26 C10 #13 3.020 0.158 0.374 -0.216 0.000 3.793 0.025 H143 #26 C12 #15 3.021 0.158 0.373 -0.215 0.000 3.793 0.025 H143 #26 H10 #21 3.139 -0.019 0.011 -0.030 0.000 2.970 0.022 H143 #26 H12 #22 3.139 -0.019 0.011 -0.030 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (3R,6R)-3-ISOBUTYL-1,4-DIAZABICYCLO(4.2.0)OCTANE-2,5-DIONE 981051413 New Structure Name/Conformational Index: FONCOA RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 11 PI PAIR ON SP2-N 7 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR C3 #3 C=ON C4 #4 CR O1 #5 O=CN C5 #6 C=ON N1 #7 NC=O C6 #8 CR C7 #9 CR4R O2 #10 O=CN N2 #11 NC=O C8 #12 CR4R C9 #13 CR4R C10 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HNCO H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC H15 #29 HC H16 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 C3 #3 3 C4 #4 1 O1 #5 7 C5 #6 3 N1 #7 10 C6 #8 1 C7 #9 20 O2 #10 7 N2 #11 10 C8 #12 20 C9 #13 20 C10 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 28 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 H15 #29 5 H16 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 O1 #5 0.000 C5 #6 0.000 N1 #7 0.000 C6 #8 0.000 C7 #9 0.000 O2 #10 0.000 N2 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.569 C4 #4 0.361 O1 #5 -0.570 C5 #6 0.577 N1 #7 -0.510 C6 #8 0.000 C7 #9 0.278 O2 #10 -0.570 N2 #11 -0.730 C8 #12 0.000 C9 #13 0.225 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.370 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 47.11943 Bond Stretching 2.69761 Angle Bending 6.56049 Out-of-Plane Bending -2.61924 Stretch-Bend -0.01916 Bond Torsion Rotatable Bonds -4.60208 Ring Bonds 15.46552 Total Torsion 10.86344 Nonbonded vdW Repulsion 40.09737 vdW Attraction -25.78028 Net vdW 14.31709 Electrostatic 15.31919 RMS gradient = 3.23E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C6 #8 1 1 0 1.529 1.508 0.021 0.129 4.258 C1 #1 H1 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #1 H2 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #1 H3 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #2 C4 #4 1 1 0 1.536 1.508 0.028 0.234 4.258 C2 #2 C6 #8 1 1 0 1.543 1.508 0.035 0.351 4.258 C2 #2 H6 #20 1 5 0 1.099 1.093 0.006 0.010 4.766 C2 #2 H7 #21 1 5 0 1.099 1.093 0.006 0.011 4.766 C3 #3 C4 #4 3 1 0 1.548 1.492 0.056 0.837 4.190 C3 #3 N1 #7 3 10 0 1.381 1.369 0.012 0.063 5.829 C3 #3 O2 #10 3 7 0 1.227 1.222 0.005 0.022 12.950 C4 #4 N2 #11 1 10 0 1.465 1.436 0.029 0.273 4.664 C4 #4 H16 #30 1 5 0 1.096 1.093 0.003 0.004 4.766 O1 #5 C5 #6 7 3 0 1.231 1.222 0.009 0.079 12.950 C5 #6 C7 #9 3 20 0 1.565 1.530 0.035 0.270 3.298 C5 #6 N2 #11 3 10 0 1.382 1.369 0.013 0.074 5.829 N1 #7 C7 #9 10 20 0 1.473 1.456 0.017 0.082 4.240 N1 #7 C9 #13 10 20 0 1.454 1.456 -0.002 0.001 4.240 C6 #8 C10 #14 1 1 0 1.532 1.508 0.024 0.165 4.258 C6 #8 H4 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #9 C8 #12 20 20 0 1.539 1.526 0.013 0.045 3.663 C7 #9 H8 #22 20 5 0 1.098 1.093 0.005 0.008 4.852 N2 #11 H5 #19 10 28 0 1.013 1.015 -0.002 0.003 6.663 C8 #12 C9 #13 20 20 0 1.534 1.526 0.008 0.019 3.663 C8 #12 H9 #23 20 5 0 1.094 1.093 0.001 0.000 4.852 C8 #12 H10 #24 20 5 0 1.096 1.093 0.003 0.004 4.852 C9 #13 H11 #25 20 5 0 1.093 1.093 0.000 0.000 4.852 C9 #13 H12 #26 20 5 0 1.094 1.093 0.001 0.000 4.852 C10 #14 H13 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #14 H14 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #14 H15 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.6976 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C6 C1 #1 H1 1 1 5 0 111.267 110.549 0.718 0.007 0.636 C6 C1 #1 H2 1 1 5 0 111.340 110.549 0.791 0.009 0.636 C6 C1 #1 H3 1 1 5 0 110.774 110.549 0.225 0.001 0.636 H1 C1 #1 H2 5 1 5 0 108.258 108.836 -0.578 0.004 0.516 H1 C1 #1 H3 5 1 5 0 107.945 108.836 -0.891 0.009 0.516 H2 C1 #1 H3 5 1 5 0 107.089 108.836 -1.747 0.035 0.516 C4 C2 #2 C6 1 1 1 0 115.582 109.608 5.974 0.638 0.851 C4 C2 #2 H6 1 1 5 0 108.917 110.549 -1.632 0.038 0.636 C4 C2 #2 H7 1 1 5 0 108.767 110.549 -1.782 0.045 0.636 C6 C2 #2 H6 1 1 5 0 108.540 110.549 -2.009 0.057 0.636 C6 C2 #2 H7 1 1 5 0 108.615 110.549 -1.934 0.053 0.636 H6 C2 #2 H7 5 1 5 0 105.999 108.836 -2.837 0.093 0.516 C4 C3 #3 N1 1 3 10 0 112.235 112.735 -0.500 0.005 0.984 C4 C3 #3 O2 1 3 7 0 124.512 124.410 0.102 0.000 0.938 N1 C3 #3 O2 10 3 7 0 122.956 127.152 -4.196 0.360 0.907 C2 C4 #4 C3 1 1 3 0 110.577 107.517 3.060 0.156 0.777 C2 C4 #4 N2 1 1 10 0 111.740 109.960 1.780 0.072 1.050 C2 C4 #4 H16 1 1 5 0 110.707 110.549 0.158 0.000 0.636 C3 C4 #4 N2 3 1 10 0 109.548 102.655 6.893 0.629 0.634 C3 C4 #4 H16 3 1 5 0 106.439 108.385 -1.946 0.055 0.650 N2 C4 #4 H16 10 1 5 0 107.648 107.646 0.002 0.000 0.740 O1 C5 #6 C7 7 3 20 0 125.773 129.492 -3.719 0.222 0.713 O1 C5 #6 N2 7 3 10 0 118.810 127.152 -8.342 1.464 0.907 C7 C5 #6 N2 20 3 10 0 115.412 115.213 0.199 0.001 1.019 C3 N1 #7 C7 3 10 20 0 124.669 122.540 2.129 0.092 0.936 C3 N1 #7 C9 3 10 20 0 126.379 122.540 3.839 0.294 0.936 C7 N1 #7 C9 20 10 20 4 94.266 91.694 2.572 0.197 1.381 C1 C6 #8 C2 1 1 1 0 112.552 109.608 2.944 0.158 0.851 C1 C6 #8 C10 1 1 1 0 109.690 109.608 0.082 0.000 0.851 C1 C6 #8 H4 1 1 5 0 108.235 110.549 -2.314 0.076 0.636 C2 C6 #8 C10 1 1 1 0 109.610 109.608 0.002 0.000 0.851 C2 C6 #8 H4 1 1 5 0 109.350 110.549 -1.199 0.020 0.636 C10 C6 #8 H4 1 1 5 0 107.253 110.549 -3.296 0.155 0.636 C5 C7 #9 N1 3 20 10 0 115.265 113.988 1.277 0.036 1.016 C5 C7 #9 C8 3 20 20 0 118.294 118.273 0.021 0.000 0.849 C5 C7 #9 H8 3 20 5 0 111.537 112.989 -1.452 0.029 0.624 N1 C7 #9 C8 10 20 20 4 85.979 87.497 -1.518 0.075 1.468 N1 C7 #9 H8 10 20 5 0 109.997 112.010 -2.013 0.060 0.663 C8 C7 #9 H8 20 20 5 0 113.321 113.940 -0.619 0.005 0.564 C4 N2 #11 C5 1 10 3 0 121.087 119.600 1.487 0.039 0.821 C4 N2 #11 H5 1 10 28 0 118.890 120.066 -1.176 0.017 0.552 C5 N2 #11 H5 3 10 28 0 111.715 120.277 -8.562 0.979 0.575 C7 C8 #12 C9 20 20 20 4 88.528 90.294 -1.766 0.080 1.149 C7 C8 #12 H9 20 20 5 0 115.251 113.940 1.311 0.021 0.564 C7 C8 #12 H10 20 20 5 0 114.427 113.940 0.487 0.003 0.564 C9 C8 #12 H9 20 20 5 0 115.118 113.940 1.178 0.017 0.564 C9 C8 #12 H10 20 20 5 0 113.826 113.940 -0.114 0.000 0.564 H9 C8 #12 H10 5 20 5 0 108.737 109.107 -0.370 0.001 0.439 N1 C9 #13 C8 10 20 20 4 86.798 87.497 -0.699 0.016 1.468 N1 C9 #13 H11 10 20 5 0 115.082 112.010 3.072 0.134 0.663 N1 C9 #13 H12 10 20 5 0 112.210 112.010 0.200 0.001 0.663 C8 C9 #13 H11 20 20 5 0 115.140 113.940 1.200 0.018 0.564 C8 C9 #13 H12 20 20 5 0 115.485 113.940 1.545 0.029 0.564 H11 C9 #13 H12 5 20 5 0 110.423 109.107 1.316 0.017 0.439 C6 C10 #14 H13 1 1 5 0 111.315 110.549 0.766 0.008 0.636 C6 C10 #14 H14 1 1 5 0 110.813 110.549 0.264 0.001 0.636 C6 C10 #14 H15 1 1 5 0 110.816 110.549 0.267 0.001 0.636 H13 C10 #14 H14 5 1 5 0 108.008 108.836 -0.828 0.008 0.516 H13 C10 #14 H15 5 1 5 0 108.078 108.836 -0.758 0.007 0.516 H14 C10 #14 H15 5 1 5 0 107.672 108.836 -1.164 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 6.5605 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C6 C1 #1 H1 1 1 5 0 111.267 0.718 0.021 0.009 0.227 H1 C1 #1 C6 5 1 1 0 111.267 0.718 0.002 0.000 0.070 C6 C1 #1 H2 1 1 5 0 111.340 0.791 0.021 0.009 0.227 H2 C1 #1 C6 5 1 1 0 111.340 0.791 0.001 0.000 0.070 C6 C1 #1 H3 1 1 5 0 110.774 0.225 0.021 0.003 0.227 H3 C1 #1 C6 5 1 1 0 110.774 0.225 0.002 0.000 0.070 H1 C1 #1 H2 5 1 5 0 108.258 -0.578 0.002 0.000 0.115 H2 C1 #1 H1 5 1 5 0 108.258 -0.578 0.001 0.000 0.115 H1 C1 #1 H3 5 1 5 0 107.945 -0.891 0.002 -0.001 0.115 H3 C1 #1 H1 5 1 5 0 107.945 -0.891 0.002 -0.001 0.115 H2 C1 #1 H3 5 1 5 0 107.089 -1.747 0.001 -0.001 0.115 H3 C1 #1 H2 5 1 5 0 107.089 -1.747 0.002 -0.001 0.115 C4 C2 #2 C6 1 1 1 0 115.582 5.974 0.028 0.088 0.206 C6 C2 #2 C4 1 1 1 0 115.582 5.974 0.035 0.108 0.206 C4 C2 #2 H6 1 1 5 0 108.917 -1.632 0.028 -0.026 0.227 H6 C2 #2 C4 5 1 1 0 108.917 -1.632 0.006 -0.002 0.070 C4 C2 #2 H7 1 1 5 0 108.767 -1.782 0.028 -0.029 0.227 H7 C2 #2 C4 5 1 1 0 108.767 -1.782 0.006 -0.002 0.070 C6 C2 #2 H6 1 1 5 0 108.540 -2.009 0.035 -0.040 0.227 H6 C2 #2 C6 5 1 1 0 108.540 -2.009 0.006 -0.002 0.070 C6 C2 #2 H7 1 1 5 0 108.615 -1.934 0.035 -0.039 0.227 H7 C2 #2 C6 5 1 1 0 108.615 -1.934 0.006 -0.002 0.070 H6 C2 #2 H7 5 1 5 0 105.999 -2.837 0.006 -0.005 0.115 H7 C2 #2 H6 5 1 5 0 105.999 -2.837 0.006 -0.005 0.115 C4 C3 #3 N1 1 3 10 0 112.235 -0.500 0.056 -0.016 0.223 N1 C3 #3 C4 10 3 1 0 112.235 -0.500 0.012 -0.011 0.732 C4 C3 #3 O2 1 3 7 0 124.512 0.102 0.056 0.002 0.154 O2 C3 #3 C4 7 3 1 0 124.512 0.102 0.005 0.001 0.856 N1 C3 #3 O2 10 3 7 0 122.956 -4.196 0.012 -0.046 0.353 O2 C3 #3 N1 7 3 10 0 122.956 -4.196 0.005 -0.040 0.771 C2 C4 #4 C3 1 1 3 0 110.577 3.060 0.028 0.046 0.211 C3 C4 #4 C2 3 1 1 0 110.577 3.060 0.056 0.039 0.092 C2 C4 #4 N2 1 1 10 0 111.740 1.780 0.028 0.024 0.187 N2 C4 #4 C2 10 1 1 0 111.740 1.780 0.029 0.044 0.338 C2 C4 #4 H16 1 1 5 0 110.707 0.158 0.028 0.003 0.227 H16 C4 #4 C2 5 1 1 0 110.707 0.158 0.003 0.000 0.070 C3 C4 #4 N2 3 1 10 0 109.548 6.893 0.056 0.037 0.038 N2 C4 #4 C3 10 1 3 0 109.548 6.893 0.029 0.099 0.195 C3 C4 #4 H16 3 1 5 0 106.439 -1.946 0.056 -0.043 0.157 H16 C4 #4 C3 5 1 3 0 106.439 -1.946 0.003 -0.002 0.115 N2 C4 #4 H16 10 1 5 0 107.648 0.002 0.029 0.000 0.261 H16 C4 #4 N2 5 1 10 0 107.648 0.002 0.003 0.000 0.043 O1 C5 #6 C7 7 3 20 0 125.773 -3.719 0.009 -0.075 0.865 C7 C5 #6 O1 20 3 7 0 125.773 -3.719 0.035 0.059 -0.181 O1 C5 #6 N2 7 3 10 0 118.810 -8.342 0.009 -0.151 0.771 N2 C5 #6 O1 10 3 7 0 118.810 -8.342 0.013 -0.099 0.353 C7 C5 #6 N2 20 3 10 0 115.412 0.199 0.035 0.005 0.300 N2 C5 #6 C7 10 3 20 0 115.412 0.199 0.013 0.002 0.300 C3 N1 #7 C7 3 10 20 0 124.669 2.129 0.012 0.020 0.300 C7 N1 #7 C3 20 10 3 0 124.669 2.129 0.017 0.027 0.300 C3 N1 #7 C9 3 10 20 0 126.379 3.839 0.012 0.036 0.300 C9 N1 #7 C3 20 10 3 0 126.379 3.839 -0.002 -0.005 0.300 C7 N1 #7 C9 20 10 20 4 94.266 2.572 0.017 0.032 0.300 C9 N1 #7 C7 20 10 20 4 94.266 2.572 -0.002 -0.003 0.300 C1 C6 #8 C2 1 1 1 0 112.552 2.944 0.021 0.032 0.206 C2 C6 #8 C1 1 1 1 0 112.552 2.944 0.035 0.053 0.206 C1 C6 #8 C10 1 1 1 0 109.690 0.082 0.021 0.001 0.206 C10 C6 #8 C1 1 1 1 0 109.690 0.082 0.024 0.001 0.206 C1 C6 #8 H4 1 1 5 0 108.235 -2.314 0.021 -0.028 0.227 H4 C6 #8 C1 5 1 1 0 108.235 -2.314 0.003 -0.001 0.070 C2 C6 #8 C10 1 1 1 0 109.610 0.002 0.035 0.000 0.206 C10 C6 #8 C2 1 1 1 0 109.610 0.002 0.024 0.000 0.206 C2 C6 #8 H4 1 1 5 0 109.350 -1.199 0.035 -0.024 0.227 H4 C6 #8 C2 5 1 1 0 109.350 -1.199 0.003 -0.001 0.070 C10 C6 #8 H4 1 1 5 0 107.253 -3.296 0.024 -0.045 0.227 H4 C6 #8 C10 5 1 1 0 107.253 -3.296 0.003 -0.002 0.070 C5 C7 #9 N1 3 20 10 0 115.265 1.277 0.035 0.034 0.300 N1 C7 #9 C5 10 20 3 0 115.265 1.277 0.017 0.016 0.300 C5 C7 #9 C8 3 20 20 0 118.294 0.021 0.035 0.001 0.300 C8 C7 #9 C5 20 20 3 0 118.294 0.021 0.013 0.000 0.300 C5 C7 #9 H8 3 20 5 0 111.537 -1.452 0.035 0.006 -0.049 H8 C7 #9 C5 5 20 3 0 111.537 -1.452 0.005 -0.003 0.171 N1 C7 #9 C8 10 20 20 4 85.979 -1.518 0.017 -0.019 0.300 C8 C7 #9 N1 20 20 10 4 85.979 -1.518 0.013 -0.015 0.300 N1 C7 #9 H8 10 20 5 0 109.997 -2.013 0.017 -0.025 0.300 H8 C7 #9 N1 5 20 10 0 109.997 -2.013 0.005 -0.002 0.100 C8 C7 #9 H8 20 20 5 0 113.321 -0.619 0.013 -0.002 0.079 H8 C7 #9 C8 5 20 20 0 113.321 -0.619 0.005 -0.001 0.101 C4 N2 #11 C5 1 10 3 0 121.087 1.487 0.029 -0.002 -0.021 C5 N2 #11 C4 3 10 1 0 121.087 1.487 0.013 0.017 0.340 C4 N2 #11 H5 1 10 28 0 118.890 -1.176 0.029 -0.013 0.155 H5 N2 #11 C4 28 10 1 0 118.890 -1.176 -0.002 0.000 -0.051 C5 N2 #11 H5 3 10 28 0 111.715 -8.562 0.013 -0.040 0.137 H5 N2 #11 C5 28 10 3 0 111.715 -8.562 -0.002 0.003 0.066 C7 C8 #12 C9 20 20 20 4 88.528 -1.766 0.013 -0.017 0.283 C9 C8 #12 C7 20 20 20 4 88.528 -1.766 0.008 -0.011 0.283 C7 C8 #12 H9 20 20 5 0 115.251 1.311 0.013 0.003 0.079 H9 C8 #12 C7 5 20 20 0 115.251 1.311 0.001 0.000 0.101 C7 C8 #12 H10 20 20 5 0 114.427 0.487 0.013 0.001 0.079 H10 C8 #12 C7 5 20 20 0 114.427 0.487 0.003 0.000 0.101 C9 C8 #12 H9 20 20 5 0 115.118 1.178 0.008 0.002 0.079 H9 C8 #12 C9 5 20 20 0 115.118 1.178 0.001 0.000 0.101 C9 C8 #12 H10 20 20 5 0 113.826 -0.114 0.008 0.000 0.079 H10 C8 #12 C9 5 20 20 0 113.826 -0.114 0.003 0.000 0.101 H9 C8 #12 H10 5 20 5 0 108.737 -0.370 0.001 0.000 0.182 H10 C8 #12 H9 5 20 5 0 108.737 -0.370 0.003 -0.001 0.182 N1 C9 #13 C8 10 20 20 4 86.798 -0.699 -0.002 0.001 0.300 C8 C9 #13 N1 20 20 10 4 86.798 -0.699 0.008 -0.004 0.300 N1 C9 #13 H11 10 20 5 0 115.082 3.072 -0.002 -0.004 0.300 H11 C9 #13 N1 5 20 10 0 115.082 3.072 0.000 0.000 0.100 N1 C9 #13 H12 10 20 5 0 112.210 0.200 -0.002 0.000 0.300 H12 C9 #13 N1 5 20 10 0 112.210 0.200 0.001 0.000 0.100 C8 C9 #13 H11 20 20 5 0 115.140 1.200 0.008 0.002 0.079 H11 C9 #13 C8 5 20 20 0 115.140 1.200 0.000 0.000 0.101 C8 C9 #13 H12 20 20 5 0 115.485 1.545 0.008 0.003 0.079 H12 C9 #13 C8 5 20 20 0 115.485 1.545 0.001 0.000 0.101 H11 C9 #13 H12 5 20 5 0 110.423 1.316 0.000 0.000 0.182 H12 C9 #13 H11 5 20 5 0 110.423 1.316 0.001 0.000 0.182 C6 C10 #14 H13 1 1 5 0 111.315 0.766 0.024 0.010 0.227 H13 C10 #14 C6 5 1 1 0 111.315 0.766 0.002 0.000 0.070 C6 C10 #14 H14 1 1 5 0 110.813 0.264 0.024 0.004 0.227 H14 C10 #14 C6 5 1 1 0 110.813 0.264 0.002 0.000 0.070 C6 C10 #14 H15 1 1 5 0 110.816 0.267 0.024 0.004 0.227 H15 C10 #14 C6 5 1 1 0 110.816 0.267 0.002 0.000 0.070 H13 C10 #14 H14 5 1 5 0 108.008 -0.828 0.002 -0.001 0.115 H14 C10 #14 H13 5 1 5 0 108.008 -0.828 0.002 -0.001 0.115 H13 C10 #14 H15 5 1 5 0 108.078 -0.758 0.002 -0.001 0.115 H15 C10 #14 H13 5 1 5 0 108.078 -0.758 0.002 0.000 0.115 H14 C10 #14 H15 5 1 5 0 107.672 -1.164 0.002 -0.001 0.115 H15 C10 #14 H14 5 1 5 0 107.672 -1.164 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0192 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 C3 N1 O2 #10 1 3 10 7 5.042 0.072 0.129 C4 C3 O2 N1 #7 1 3 7 10 -5.665 0.091 0.129 N1 C3 O2 C4 #4 10 3 7 1 5.563 0.088 0.129 O1 C5 C7 N2 #11 7 3 20 10 -0.778 0.002 0.129 O1 C5 N2 C7 #9 7 3 10 20 0.720 0.001 0.129 C7 C5 N2 O1 #5 20 3 10 7 -0.699 0.001 0.129 C3 N1 C7 C9 #13 3 10 20 20 -39.087 -0.670 -0.020 C3 N1 C9 C7 #9 3 10 20 20 40.097 -0.705 -0.020 C7 N1 C9 C3 #3 20 10 20 3 -31.332 -0.430 -0.020 C4 N2 C5 H5 #19 1 10 3 28 -29.559 -0.383 -0.020 C4 N2 H5 C5 #6 1 10 28 3 28.850 -0.365 -0.020 C5 N2 H5 C4 #4 3 10 28 1 -27.048 -0.321 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.6192 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C6 #8 C2 #2 C4 1 1 1 1 0 59.076 0.579 0.103 0.681 0.332 C1 C6 #8 C2 #2 H6 1 1 1 5 0 -63.585 -0.041 0.639 -0.630 0.264 C1 C6 #8 C2 #2 H7 1 1 1 5 0 -178.402 0.000 0.639 -0.630 0.264 C1 C6 #8 C10 #14 H13 1 1 1 5 0 61.802 -0.018 0.639 -0.630 0.264 C1 C6 #8 C10 #14 H14 1 1 1 5 0 -58.419 0.030 0.639 -0.630 0.264 C1 C6 #8 C10 #14 H15 1 1 1 5 0 -177.887 0.000 0.639 -0.630 0.264 C2 C4 #4 C3 #3 N1 1 1 3 10 0 -172.893 0.061 -0.927 1.112 1.388 C2 C4 #4 C3 #3 O2 1 1 3 7 0 13.229 1.109 0.825 0.139 0.325 C2 C4 #4 N2 #11 C5 1 1 10 3 0 174.422 0.024 -1.027 0.694 0.948 C2 C4 #4 N2 #11 H5 1 1 10 28 0 -39.872 0.414 0.552 -0.380 0.326 C2 C6 #8 C1 #1 H1 1 1 1 5 0 55.016 0.084 0.639 -0.630 0.264 C2 C6 #8 C1 #1 H2 1 1 1 5 0 -65.848 -0.068 0.639 -0.630 0.264 C2 C6 #8 C1 #1 H3 1 1 1 5 0 175.098 0.001 0.639 -0.630 0.264 C2 C6 #8 C10 #14 H13 1 1 1 5 0 -62.249 -0.024 0.639 -0.630 0.264 C2 C6 #8 C10 #14 H14 1 1 1 5 0 177.531 0.000 0.639 -0.630 0.264 C2 C6 #8 C10 #14 H15 1 1 1 5 0 58.063 0.035 0.639 -0.630 0.264 C3 C4 #4 C2 #2 C6 3 1 1 1 0 -175.500 0.001 0.066 -0.156 0.143 C3 C4 #4 C2 #2 H6 3 1 1 5 0 -53.040 -0.168 -0.256 0.058 0.000 C3 C4 #4 C2 #2 H7 3 1 1 5 0 62.058 -0.143 -0.256 0.058 0.000 C3 C4 #4 N2 #11 C5 3 1 10 3 0 51.526 1.037 3.100 -2.529 1.494 C3 C4 #4 N2 #11 H5 3 1 10 28 0 -162.768 0.103 0.079 0.280 0.402 C3 N1 #7 C7 #9 C5 3 10 20 3 0 5.054 0.000 0.000 0.000 0.000 C3 N1 #7 C7 #9 C8 3 10 20 20 0 124.543 0.000 0.000 0.000 0.000 C3 N1 #7 C7 #9 H8 3 10 20 5 0 -122.083 0.000 0.000 0.000 0.000 C3 N1 #7 C9 #13 C8 3 10 20 20 0 -123.491 0.000 0.000 0.000 0.000 C3 N1 #7 C9 #13 H11 3 10 20 5 0 -7.157 0.000 0.000 0.000 0.000 C3 N1 #7 C9 #13 H12 3 10 20 5 0 120.236 0.000 0.000 0.000 0.000 C4 C2 #2 C6 #8 C10 1 1 1 1 0 -178.563 0.001 0.103 0.681 0.332 C4 C2 #2 C6 #8 H4 1 1 1 5 0 -61.252 -0.011 0.639 -0.630 0.264 C4 C3 #3 N1 #7 C7 1 3 10 20 0 23.590 0.961 0.000 6.000 0.000 C4 C3 #3 N1 #7 C9 1 3 10 20 0 152.043 1.319 0.000 6.000 0.000 C4 N2 #11 C5 #6 O1 1 10 3 7 0 157.829 0.840 -0.319 6.294 -0.147 C4 N2 #11 C5 #6 C7 1 10 3 20 0 -22.968 0.914 0.000 6.000 0.000 O1 C5 #6 C7 #9 N1 7 3 20 10 0 172.200 0.024 0.000 0.400 0.400 O1 C5 #6 C7 #9 C8 7 3 20 20 0 72.646 0.000 0.000 0.000 0.000 O1 C5 #6 C7 #9 H8 7 3 20 5 0 -61.445 0.000 0.000 0.000 -0.131 O1 C5 #6 N2 #11 H5 7 3 10 28 0 9.902 1.147 1.435 4.975 -0.454 C5 C7 #9 N1 #7 C9 3 20 10 20 0 -135.729 0.000 0.000 0.000 0.000 C5 C7 #9 C8 #12 C9 3 20 20 20 0 131.951 0.000 0.000 0.000 0.000 C5 C7 #9 C8 #12 H9 3 20 20 5 0 -110.832 0.078 0.000 0.000 0.083 C5 C7 #9 C8 #12 H10 3 20 20 5 0 16.348 0.069 0.000 0.000 0.083 C5 N2 #11 C4 #4 H16 3 10 1 5 0 -63.821 -0.415 -2.099 1.363 0.021 N1 C3 #3 C4 #4 N2 10 3 1 10 0 -49.310 0.590 0.548 0.000 1.795 N1 C3 #3 C4 #4 H16 10 3 1 5 0 66.805 0.301 -0.412 0.693 0.087 N1 C7 #9 C5 #6 N2 10 20 3 10 0 -6.939 -0.290 0.000 0.000 -0.300 N1 C7 #9 C8 #12 C9 10 20 20 20 4 15.332 0.000 0.000 0.000 0.000 N1 C7 #9 C8 #12 H9 10 20 20 5 0 132.549 0.179 0.000 0.000 0.200 N1 C7 #9 C8 #12 H10 10 20 20 5 0 -100.272 0.151 0.000 0.000 0.200 N1 C9 #13 C8 #12 C7 10 20 20 20 4 -15.516 0.000 0.000 0.000 0.000 N1 C9 #13 C8 #12 H9 10 20 20 5 0 -132.855 0.178 0.000 0.000 0.200 N1 C9 #13 C8 #12 H10 10 20 20 5 0 100.643 0.153 0.000 0.000 0.200 C6 C2 #2 C4 #4 N2 1 1 1 10 0 62.192 0.001 0.000 0.000 0.300 C6 C2 #2 C4 #4 H16 1 1 1 5 0 -57.785 0.040 0.639 -0.630 0.264 C7 C5 #6 N2 #11 H5 20 3 10 28 0 -170.895 0.150 0.000 6.000 0.000 C7 N1 #7 C3 #3 O2 20 10 3 7 0 -162.422 0.547 0.000 6.000 0.000 C7 N1 #7 C9 #13 C8 20 10 20 20 4 16.277 0.000 0.000 0.000 0.000 C7 N1 #7 C9 #13 H11 20 10 20 5 0 132.612 0.000 0.000 0.000 0.000 C7 N1 #7 C9 #13 H12 20 10 20 5 0 -99.996 0.000 0.000 0.000 0.000 C7 C8 #12 C9 #13 H11 20 20 20 5 0 -131.796 0.269 -0.057 0.000 0.307 C7 C8 #12 C9 #13 H12 20 20 20 5 0 97.608 0.188 -0.057 0.000 0.307 O2 C3 #3 C4 #4 N2 7 3 1 10 0 136.812 3.100 0.338 2.772 2.145 O2 C3 #3 C4 #4 H16 7 3 1 5 0 -107.072 -0.779 0.659 -1.407 0.308 O2 C3 #3 N1 #7 C9 7 3 10 20 0 -33.969 1.873 0.000 6.000 0.000 N2 C4 #4 C2 #2 H6 10 1 1 5 0 -175.348 0.006 0.000 0.000 0.427 N2 C4 #4 C2 #2 H7 10 1 1 5 0 -60.250 0.000 0.000 0.000 0.427 N2 C5 #6 C7 #9 C8 10 3 20 20 0 -106.493 -0.264 0.000 0.000 -0.300 N2 C5 #6 C7 #9 H8 10 3 20 5 0 119.417 -0.300 0.000 0.000 -0.300 C8 C7 #9 N1 #7 C9 20 20 10 20 4 -16.240 0.000 0.000 0.000 0.000 C9 N1 #7 C7 #9 H8 20 10 20 5 0 97.134 0.000 0.000 0.000 0.000 C9 C8 #12 C7 #9 H8 20 20 20 5 0 -94.729 0.165 -0.057 0.000 0.307 C10 C6 #8 C1 #1 H1 1 1 1 5 0 -67.300 -0.084 0.639 -0.630 0.264 C10 C6 #8 C1 #1 H2 1 1 1 5 0 171.836 0.002 0.639 -0.630 0.264 C10 C6 #8 C1 #1 H3 1 1 1 5 0 52.782 0.123 0.639 -0.630 0.264 C10 C6 #8 C2 #2 H6 1 1 1 5 0 58.776 0.025 0.639 -0.630 0.264 C10 C6 #8 C2 #2 H7 1 1 1 5 0 -56.041 0.067 0.639 -0.630 0.264 H1 C1 #1 C6 #8 H4 5 1 1 5 0 175.984 -0.003 0.284 -1.386 0.314 H2 C1 #1 C6 #8 H4 5 1 1 5 0 55.121 -0.704 0.284 -1.386 0.314 H3 C1 #1 C6 #8 H4 5 1 1 5 0 -63.933 -0.911 0.284 -1.386 0.314 H4 C6 #8 C2 #2 H6 5 1 1 5 0 176.087 -0.003 0.284 -1.386 0.314 H4 C6 #8 C2 #2 H7 5 1 1 5 0 61.271 -0.855 0.284 -1.386 0.314 H4 C6 #8 C10 #14 H13 5 1 1 5 0 179.133 0.000 0.284 -1.386 0.314 H4 C6 #8 C10 #14 H14 5 1 1 5 0 58.913 -0.801 0.284 -1.386 0.314 H4 C6 #8 C10 #14 H15 5 1 1 5 0 -60.555 -0.839 0.284 -1.386 0.314 H5 N2 #11 C4 #4 H16 28 10 1 5 0 81.886 -0.271 -0.616 0.000 0.274 H6 C2 #2 C4 #4 H16 5 1 1 5 0 64.675 -0.925 0.284 -1.386 0.314 H7 C2 #2 C4 #4 H16 5 1 1 5 0 179.773 0.000 0.284 -1.386 0.314 H8 C7 #9 C8 #12 H9 5 20 20 5 0 22.488 0.293 0.000 0.000 0.424 H8 C7 #9 C8 #12 H10 5 20 20 5 0 149.668 0.216 0.000 0.000 0.424 H9 C8 #12 C9 #13 H11 5 20 20 5 0 110.865 0.400 0.000 0.000 0.424 H9 C8 #12 C9 #13 H12 5 20 20 5 0 -19.730 0.321 0.000 0.000 0.424 H10 C8 #12 C9 #13 H11 5 20 20 5 0 -15.637 0.357 0.000 0.000 0.424 H10 C8 #12 C9 #13 H12 5 20 20 5 0 -146.232 0.254 0.000 0.000 0.424 TOTAL TORSION STRAIN ENERGY = 10.8634 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.034 14.317 40.097 -25.780 15.319 -4.602 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #3 C1 #1 4.499 -0.046 0.013 -0.059 0.000 3.961 0.068 C4 #4 C1 #1 3.115 0.487 1.107 -0.620 0.000 3.938 0.068 O1 #5 C3 #3 4.167 -0.051 0.018 -0.069 -25.540 3.776 0.066 O1 #5 C4 #4 3.566 -0.059 0.125 -0.184 -14.178 3.747 0.067 C5 #6 C2 #2 3.789 -0.062 0.119 -0.181 0.000 3.961 0.068 C5 #6 C3 #3 2.942 1.289 2.253 -0.965 27.331 3.984 0.068 N1 #7 C2 #2 3.764 -0.066 0.115 -0.180 0.000 3.914 0.070 N1 #7 O1 #5 3.728 -0.070 0.067 -0.137 19.165 3.717 0.070 C6 #8 C3 #3 3.950 -0.068 0.070 -0.138 0.000 3.961 0.068 C6 #8 C5 #6 4.420 -0.050 0.016 -0.066 0.000 3.961 0.068 C7 #9 C2 #2 4.350 -0.052 0.019 -0.071 0.000 3.938 0.068 C7 #9 C4 #4 2.865 1.548 2.609 -1.062 8.578 3.938 0.068 O2 #10 C2 #2 2.829 0.947 1.769 -0.821 0.000 3.747 0.067 O2 #10 C5 #6 4.127 -0.053 0.021 -0.073 -26.146 3.776 0.066 O2 #10 C7 #9 3.638 -0.065 0.097 -0.161 -10.700 3.747 0.067 N2 #11 C1 #1 3.726 -0.062 0.130 -0.193 0.000 3.914 0.070 N2 #11 N1 #7 2.792 1.927 3.157 -1.230 32.627 3.890 0.072 N2 #11 C6 #8 3.092 0.513 1.158 -0.645 0.000 3.914 0.070 N2 #11 O2 #10 3.526 -0.061 0.136 -0.197 28.981 3.717 0.070 C8 #12 C3 #3 3.202 0.335 0.875 -0.540 0.000 3.961 0.068 C8 #12 C4 #4 3.977 -0.067 0.060 -0.127 0.000 3.938 0.068 C8 #12 O1 #5 3.334 -0.001 0.284 -0.285 0.000 3.747 0.067 C8 #12 O2 #10 4.005 -0.058 0.028 -0.086 0.000 3.747 0.067 C8 #12 N2 #11 3.563 -0.032 0.226 -0.258 0.000 3.914 0.070 C9 #13 C4 #4 3.794 -0.064 0.109 -0.173 5.264 3.938 0.068 C9 #13 C5 #6 3.479 0.022 0.338 -0.316 9.163 3.961 0.068 C9 #13 O2 #10 2.985 0.426 1.008 -0.582 -10.526 3.747 0.067 C9 #13 N2 #11 3.955 -0.069 0.061 -0.130 -13.619 3.914 0.070 C10 #14 C4 #4 3.925 -0.068 0.071 -0.139 0.000 3.938 0.068 C10 #14 N2 #11 4.466 -0.046 0.012 -0.059 0.000 3.914 0.070 H1 #15 C2 #2 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H1 #15 C4 #4 3.399 -0.024 0.058 -0.082 0.000 3.599 0.028 H1 #15 C10 #14 2.820 0.235 0.508 -0.273 0.000 3.599 0.028 H2 #16 C2 #2 2.868 0.178 0.423 -0.245 0.000 3.599 0.028 H2 #16 C4 #4 2.851 0.196 0.451 -0.254 0.000 3.599 0.028 H2 #16 N2 #11 3.283 -0.018 0.083 -0.101 0.000 3.563 0.030 H2 #16 C10 #14 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H3 #17 C2 #2 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H3 #17 C10 #14 2.695 0.446 0.811 -0.365 0.000 3.599 0.028 H4 #18 C4 #4 2.866 0.180 0.426 -0.246 0.000 3.599 0.028 H4 #18 N2 #11 2.792 0.248 0.537 -0.289 0.000 3.563 0.030 H4 #18 H1 #15 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H4 #18 H2 #16 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H4 #18 H3 #17 2.511 0.039 0.168 -0.129 0.000 2.970 0.022 H5 #19 C1 #1 3.446 -0.030 0.017 -0.047 0.000 3.276 0.033 H5 #19 C2 #2 2.693 0.118 0.354 -0.236 0.000 3.276 0.033 H5 #19 C3 #3 3.391 -0.032 0.023 -0.055 15.239 3.299 0.033 H5 #19 O1 #5 2.361 -0.018 0.029 -0.048 -21.786 2.443 0.019 H5 #19 C6 #8 2.778 0.055 0.249 -0.193 0.000 3.276 0.033 H5 #19 C7 #9 3.377 -0.032 0.022 -0.054 7.474 3.276 0.033 H5 #19 H4 #18 2.159 0.215 0.439 -0.224 0.000 2.792 0.021 H6 #20 C1 #1 2.813 0.243 0.521 -0.277 0.000 3.599 0.028 H6 #20 C3 #3 2.703 0.475 0.847 -0.372 0.000 3.633 0.027 H6 #20 O2 #10 2.602 0.248 0.573 -0.325 0.000 3.280 0.036 H6 #20 N2 #11 3.418 -0.028 0.050 -0.078 0.000 3.563 0.030 H6 #20 C10 #14 2.720 0.394 0.738 -0.344 0.000 3.599 0.028 H6 #20 H1 #15 2.598 0.010 0.113 -0.103 0.000 2.970 0.022 H6 #20 H4 #18 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H7 #21 C1 #1 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H7 #21 C3 #3 2.774 0.336 0.652 -0.315 0.000 3.633 0.027 H7 #21 O2 #10 2.871 0.015 0.188 -0.172 0.000 3.280 0.036 H7 #21 N2 #11 2.729 0.348 0.682 -0.335 0.000 3.563 0.030 H7 #21 C10 #14 2.699 0.437 0.799 -0.362 0.000 3.599 0.028 H7 #21 H4 #18 2.493 0.048 0.183 -0.135 0.000 2.970 0.022 H7 #21 H5 #19 2.916 -0.020 0.012 -0.032 0.000 2.792 0.021 H8 #22 C3 #3 3.246 -0.003 0.111 -0.114 0.000 3.633 0.027 H8 #22 C4 #4 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H8 #22 O1 #5 2.879 0.013 0.182 -0.169 0.000 3.280 0.036 H8 #22 N2 #11 3.227 -0.011 0.102 -0.113 0.000 3.563 0.030 H8 #22 C9 #13 2.714 0.407 0.756 -0.349 0.000 3.599 0.028 H9 #23 C5 #6 3.376 -0.019 0.069 -0.089 0.000 3.633 0.027 H9 #23 N1 #7 2.953 0.089 0.290 -0.201 0.000 3.563 0.030 H9 #23 H8 #22 2.471 0.059 0.201 -0.142 0.000 2.970 0.022 H10 #24 C3 #3 3.503 -0.026 0.044 -0.070 0.000 3.633 0.027 H10 #24 O1 #5 3.296 -0.036 0.034 -0.070 0.000 3.280 0.036 H10 #24 C5 #6 2.781 0.325 0.635 -0.310 0.000 3.633 0.027 H10 #24 N1 #7 2.692 0.420 0.785 -0.365 0.000 3.563 0.030 H10 #24 N2 #11 3.537 -0.030 0.033 -0.062 0.000 3.563 0.030 H10 #24 H8 #22 3.105 -0.020 0.012 -0.032 0.000 2.970 0.022 H11 #25 C3 #3 2.743 0.392 0.731 -0.339 0.000 3.633 0.027 H11 #25 C7 #9 3.035 0.055 0.225 -0.170 0.000 3.599 0.028 H11 #25 O2 #10 2.801 0.049 0.251 -0.202 0.000 3.280 0.036 H11 #25 H9 #23 2.954 -0.022 0.023 -0.045 0.000 2.970 0.022 H11 #25 H10 #24 2.457 0.067 0.215 -0.148 0.000 2.970 0.022 H12 #26 C3 #3 3.258 -0.005 0.107 -0.112 0.000 3.633 0.027 H12 #26 C7 #9 2.758 0.326 0.640 -0.315 0.000 3.599 0.028 H12 #26 O2 #10 3.596 -0.029 0.011 -0.040 0.000 3.280 0.036 H12 #26 H8 #22 2.930 -0.022 0.026 -0.047 0.000 2.970 0.022 H12 #26 H9 #23 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 H12 #26 H10 #24 3.101 -0.020 0.012 -0.032 0.000 2.970 0.022 H13 #27 C1 #1 2.776 0.298 0.600 -0.302 0.000 3.599 0.028 H13 #27 C2 #2 2.786 0.281 0.576 -0.295 0.000 3.599 0.028 H13 #27 H1 #15 2.650 -0.002 0.089 -0.091 0.000 2.970 0.022 H13 #27 H3 #17 3.043 -0.021 0.016 -0.037 0.000 2.970 0.022 H13 #27 H4 #18 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H13 #27 H6 #20 2.539 0.028 0.148 -0.120 0.000 2.970 0.022 H13 #27 H7 #21 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H14 #28 C1 #1 2.741 0.356 0.684 -0.328 0.000 3.599 0.028 H14 #28 C2 #2 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H14 #28 H3 #17 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H14 #28 H4 #18 2.466 0.062 0.206 -0.144 0.000 2.970 0.022 H15 #29 C1 #1 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H15 #29 C2 #2 2.745 0.349 0.673 -0.325 0.000 3.599 0.028 H15 #29 H4 #18 2.477 0.056 0.196 -0.140 0.000 2.970 0.022 H15 #29 H6 #20 3.051 -0.021 0.015 -0.036 0.000 2.970 0.022 H15 #29 H7 #21 2.470 0.060 0.202 -0.143 0.000 2.970 0.022 H16 #30 C1 #1 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H16 #30 C5 #6 2.777 0.331 0.645 -0.313 0.000 3.633 0.027 H16 #30 N1 #7 2.711 0.382 0.731 -0.349 0.000 3.563 0.030 H16 #30 C6 #8 2.860 0.187 0.437 -0.250 0.000 3.599 0.028 H16 #30 C7 #9 3.023 0.061 0.235 -0.174 0.000 3.599 0.028 H16 #30 O2 #10 3.045 -0.025 0.092 -0.118 0.000 3.280 0.036 H16 #30 H1 #15 2.952 -0.022 0.023 -0.045 0.000 2.970 0.022 H16 #30 H2 #16 2.264 0.269 0.519 -0.250 0.000 2.970 0.022 H16 #30 H5 #19 2.617 -0.017 0.048 -0.065 0.000 2.792 0.021 H16 #30 H6 #20 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H16 #30 H7 #21 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL 4-IODOBENZOATE 981051413 New Structure Name/Conformational Index: FORGOI RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL I1 #1 I O1 #2 O=CO O2 #3 OC=O C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 COO C8 #11 CR H2 #12 HC H3 #13 HC H5 #14 HC H6 #15 HC H81 #16 HC H82 #17 HC H83 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE I1 #1 14 O1 #2 7 O2 #3 6 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 3 C8 #11 1 H2 #12 5 H3 #13 5 H5 #14 5 H6 #15 5 H81 #16 5 H82 #17 5 H83 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE I1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H2 #12 0.000 H3 #13 0.000 H5 #14 0.000 H6 #15 0.000 H81 #16 0.000 H82 #17 0.000 H83 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE I1 #1 -0.081 O1 #2 -0.570 O2 #3 -0.430 C1 #4 0.086 C2 #5 -0.150 C3 #6 -0.150 C4 #7 0.081 C5 #8 -0.150 C6 #9 -0.150 C7 #10 0.634 C8 #11 0.280 H2 #12 0.150 H3 #13 0.150 H5 #14 0.150 H6 #15 0.150 H81 #16 0.000 H82 #17 0.000 H83 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 30.14957 Bond Stretching 1.76579 Angle Bending 3.64927 Out-of-Plane Bending 0.00000 Stretch-Bend 0.45979 Bond Torsion Rotatable Bonds 0.59099 Ring Bonds 0.00000 Total Torsion 0.59099 Nonbonded vdW Repulsion 40.15507 vdW Attraction -18.27149 Net vdW 21.88358 Electrostatic 1.80016 RMS gradient = 2.74E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- I1 #1 C4 #7 14 37 0 2.078 2.075 0.003 0.001 1.781 O1 #2 C7 #10 7 3 0 1.221 1.222 -0.001 0.001 12.950 O2 #3 C7 #10 6 3 0 1.356 1.355 0.001 0.001 5.801 O2 #3 C8 #11 6 1 0 1.428 1.418 0.010 0.039 5.047 C1 #4 C2 #5 37 37 0 1.402 1.374 0.028 0.304 5.573 C1 #4 C6 #9 37 37 0 1.402 1.374 0.028 0.300 5.573 C1 #4 C7 #10 37 3 1 1.489 1.457 0.032 0.308 4.488 C2 #5 C3 #6 37 37 0 1.398 1.374 0.024 0.220 5.573 C2 #5 H2 #12 37 5 0 1.089 1.084 0.005 0.009 5.306 C3 #6 C4 #7 37 37 0 1.394 1.374 0.020 0.161 5.573 C3 #6 H3 #13 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #7 C5 #8 37 37 0 1.395 1.374 0.021 0.172 5.573 C5 #8 C6 #9 37 37 0 1.399 1.374 0.025 0.234 5.573 C5 #8 H5 #14 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #9 H6 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #11 H81 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #11 H82 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #11 H83 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.7658 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C7 O2 #3 C8 3 6 1 0 113.926 108.055 5.871 0.669 0.923 C2 C1 #4 C6 37 37 37 0 119.339 119.977 -0.638 0.006 0.669 C2 C1 #4 C7 37 37 3 1 118.148 114.475 3.673 0.230 0.798 C6 C1 #4 C7 37 37 3 1 122.513 114.475 8.038 1.067 0.798 C1 C2 #5 C3 37 37 37 0 120.428 119.977 0.451 0.003 0.669 C1 C2 #5 H2 37 37 5 0 120.223 120.571 -0.348 0.001 0.563 C3 C2 #5 H2 37 37 5 0 119.349 120.571 -1.222 0.019 0.563 C2 C3 #6 C4 37 37 37 0 119.723 119.977 -0.254 0.001 0.669 C2 C3 #6 H3 37 37 5 0 119.203 120.571 -1.368 0.023 0.563 C4 C3 #6 H3 37 37 5 0 121.075 120.571 0.504 0.003 0.563 I1 C4 #7 C3 14 37 37 0 119.804 118.045 1.759 0.058 0.861 I1 C4 #7 C5 14 37 37 0 119.787 118.045 1.742 0.057 0.861 C3 C4 #7 C5 37 37 37 0 120.408 119.977 0.431 0.003 0.669 C4 C5 #8 C6 37 37 37 0 119.858 119.977 -0.119 0.000 0.669 C4 C5 #8 H5 37 37 5 0 120.942 120.571 0.371 0.002 0.563 C6 C5 #8 H5 37 37 5 0 119.199 120.571 -1.372 0.023 0.563 C1 C6 #9 C5 37 37 37 0 120.244 119.977 0.267 0.001 0.669 C1 C6 #9 H6 37 37 5 0 120.936 120.571 0.365 0.002 0.563 C5 C6 #9 H6 37 37 5 0 118.820 120.571 -1.751 0.038 0.563 O1 C7 #10 O2 7 3 6 0 125.822 124.425 1.397 0.049 1.155 O1 C7 #10 C1 7 3 37 1 123.475 119.968 3.507 0.193 0.734 O2 C7 #10 C1 6 3 37 1 110.703 102.881 7.822 1.025 0.808 O2 C8 #11 H81 6 1 5 0 110.501 108.577 1.924 0.063 0.781 O2 C8 #11 H82 6 1 5 0 110.507 108.577 1.930 0.063 0.781 O2 C8 #11 H83 6 1 5 0 108.028 108.577 -0.549 0.005 0.781 H81 C8 #11 H82 5 1 5 0 110.802 108.836 1.966 0.043 0.516 H81 C8 #11 H83 5 1 5 0 108.457 108.836 -0.379 0.002 0.516 H82 C8 #11 H83 5 1 5 0 108.455 108.836 -0.381 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 3.6493 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C7 O2 #3 C8 3 6 1 0 113.926 5.871 0.001 0.005 0.252 C8 O2 #3 C7 1 6 3 0 113.926 5.871 0.010 -0.024 -0.153 C2 C1 #4 C6 37 37 37 0 119.339 -0.638 0.028 0.019 -0.411 C6 C1 #4 C2 37 37 37 0 119.339 -0.638 0.028 0.019 -0.411 C2 C1 #4 C7 37 37 3 1 118.148 3.673 0.028 0.057 0.217 C7 C1 #4 C2 3 37 37 1 118.148 3.673 0.032 0.053 0.179 C6 C1 #4 C7 37 37 3 1 122.513 8.038 0.028 0.123 0.217 C7 C1 #4 C6 3 37 37 1 122.513 8.038 0.032 0.115 0.179 C1 C2 #5 C3 37 37 37 0 120.428 0.451 0.028 -0.013 -0.411 C3 C2 #5 C1 37 37 37 0 120.428 0.451 0.024 -0.011 -0.411 C1 C2 #5 H2 37 37 5 0 120.223 -0.348 0.028 -0.006 0.250 H2 C2 #5 C1 5 37 37 0 120.223 -0.348 0.005 -0.001 0.279 C3 C2 #5 H2 37 37 5 0 119.349 -1.222 0.024 -0.018 0.250 H2 C2 #5 C3 5 37 37 0 119.349 -1.222 0.005 -0.004 0.279 C2 C3 #6 C4 37 37 37 0 119.723 -0.254 0.024 0.006 -0.411 C4 C3 #6 C2 37 37 37 0 119.723 -0.254 0.020 0.005 -0.411 C2 C3 #6 H3 37 37 5 0 119.203 -1.368 0.024 -0.021 0.250 H3 C3 #6 C2 5 37 37 0 119.203 -1.368 0.003 -0.003 0.279 C4 C3 #6 H3 37 37 5 0 121.075 0.504 0.020 0.006 0.250 H3 C3 #6 C4 5 37 37 0 121.075 0.504 0.003 0.001 0.279 I1 C4 #7 C3 14 37 37 0 119.804 1.759 0.003 0.007 0.500 C3 C4 #7 I1 37 37 14 0 119.804 1.759 0.020 0.027 0.300 I1 C4 #7 C5 14 37 37 0 119.787 1.742 0.003 0.007 0.500 C5 C4 #7 I1 37 37 14 0 119.787 1.742 0.021 0.028 0.300 C3 C4 #7 C5 37 37 37 0 120.408 0.431 0.020 -0.009 -0.411 C5 C4 #7 C3 37 37 37 0 120.408 0.431 0.021 -0.009 -0.411 C4 C5 #8 C6 37 37 37 0 119.858 -0.119 0.021 0.003 -0.411 C6 C5 #8 C4 37 37 37 0 119.858 -0.119 0.025 0.003 -0.411 C4 C5 #8 H5 37 37 5 0 120.942 0.371 0.021 0.005 0.250 H5 C5 #8 C4 5 37 37 0 120.942 0.371 0.003 0.001 0.279 C6 C5 #8 H5 37 37 5 0 119.199 -1.372 0.025 -0.021 0.250 H5 C5 #8 C6 5 37 37 0 119.199 -1.372 0.003 -0.003 0.279 C1 C6 #9 C5 37 37 37 0 120.244 0.267 0.028 -0.008 -0.411 C5 C6 #9 C1 37 37 37 0 120.244 0.267 0.025 -0.007 -0.411 C1 C6 #9 H6 37 37 5 0 120.936 0.365 0.028 0.006 0.250 H6 C6 #9 C1 5 37 37 0 120.936 0.365 0.003 0.001 0.279 C5 C6 #9 H6 37 37 5 0 118.820 -1.751 0.025 -0.027 0.250 H6 C6 #9 C5 5 37 37 0 118.820 -1.751 0.003 -0.004 0.279 O1 C7 #10 O2 7 3 6 0 125.822 1.397 -0.001 -0.002 0.578 O2 C7 #10 O1 6 3 7 0 125.822 1.397 0.001 0.002 0.494 O1 C7 #10 C1 7 3 37 2 123.475 3.507 -0.001 -0.007 0.707 C1 C7 #10 O1 37 3 7 2 123.475 3.507 0.032 0.002 0.007 O2 C7 #10 C1 6 3 37 2 110.703 7.822 0.001 0.010 0.350 C1 C7 #10 O2 37 3 6 2 110.703 7.822 0.032 0.110 0.175 O2 C8 #11 H81 6 1 5 0 110.501 1.924 0.010 0.022 0.436 H81 C8 #11 O2 5 1 6 0 110.501 1.924 0.002 0.000 0.013 O2 C8 #11 H82 6 1 5 0 110.507 1.930 0.010 0.022 0.436 H82 C8 #11 O2 5 1 6 0 110.507 1.930 0.001 0.000 0.013 O2 C8 #11 H83 6 1 5 0 108.028 -0.549 0.010 -0.006 0.436 H83 C8 #11 O2 5 1 6 0 108.028 -0.549 0.001 0.000 0.013 H81 C8 #11 H82 5 1 5 0 110.802 1.966 0.002 0.001 0.115 H82 C8 #11 H81 5 1 5 0 110.802 1.966 0.001 0.001 0.115 H81 C8 #11 H83 5 1 5 0 108.457 -0.379 0.002 0.000 0.115 H83 C8 #11 H81 5 1 5 0 108.457 -0.379 0.001 0.000 0.115 H82 C8 #11 H83 5 1 5 0 108.455 -0.381 0.001 0.000 0.115 H83 C8 #11 H82 5 1 5 0 108.455 -0.381 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4598 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #10 37 37 37 3 0.000 0.000 0.027 C2 C1 C7 C6 #9 37 37 3 37 0.000 0.000 0.027 C6 C1 C7 C2 #5 37 37 3 37 0.000 0.000 0.027 C1 C2 C3 H2 #12 37 37 37 5 0.000 0.000 0.015 C1 C2 H2 C3 #6 37 37 5 37 0.000 0.000 0.015 C3 C2 H2 C1 #4 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H3 #13 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #7 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #5 37 37 5 37 0.000 0.000 0.015 I1 C4 C3 C5 #8 14 37 37 37 0.000 0.000 0.035 I1 C4 C5 C3 #6 14 37 37 37 0.000 0.000 0.035 C3 C4 C5 I1 #1 37 37 37 14 0.000 0.000 0.035 C4 C5 C6 H5 #14 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 H6 #15 37 37 37 5 0.000 0.000 0.015 C1 C6 H6 C5 #8 37 37 5 37 0.000 0.000 0.015 C5 C6 H6 C1 #4 37 37 5 37 0.000 0.000 0.015 O1 C7 O2 C1 #4 7 3 6 37 0.000 0.000 0.127 O1 C7 C1 O2 #3 7 3 37 6 0.000 0.000 0.127 O2 C7 C1 O1 #2 6 3 37 7 0.000 0.000 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ I1 C4 #7 C3 #6 C2 14 37 37 37 0 179.998 0.000 0.000 7.000 0.000 I1 C4 #7 C3 #6 H3 14 37 37 5 0 0.003 0.000 0.000 7.000 0.000 I1 C4 #7 C5 #8 C6 14 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 I1 C4 #7 C5 #8 H5 14 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 O1 C7 #10 O2 #3 C8 7 3 6 1 0 0.004 -0.253 0.682 7.184 -0.935 O1 C7 #10 C1 #4 C2 7 3 37 37 1 0.001 0.000 0.000 2.256 0.000 O1 C7 #10 C1 #4 C6 7 3 37 37 1 179.999 0.000 0.000 2.256 0.000 O2 C7 #10 C1 #4 C2 6 3 37 37 1 -179.999 0.000 0.000 1.743 0.000 O2 C7 #10 C1 #4 C6 6 3 37 37 1 -0.001 0.000 0.000 1.743 0.000 C1 C2 #5 C3 #6 C4 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 H3 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C1 C6 #9 C5 #8 C4 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C1 C6 #9 C5 #8 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C1 C7 #10 O2 #3 C8 37 3 6 1 2 -179.997 0.000 0.000 5.500 0.000 C2 C1 #4 C6 #9 C5 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C2 C1 #4 C6 #9 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 C5 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 C7 37 37 37 3 0 179.997 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H5 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C4 C3 #6 C2 #5 H2 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 H3 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C5 C6 #9 C1 #4 C7 37 37 37 3 0 -179.996 0.000 0.000 7.000 0.000 C6 C1 #4 C2 #5 H2 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C7 O2 #3 C8 #11 H81 3 6 1 5 0 -61.502 0.422 0.572 0.000 -0.304 C7 O2 #3 C8 #11 H82 3 6 1 5 0 61.500 0.422 0.572 0.000 -0.304 C7 O2 #3 C8 #11 H83 3 6 1 5 0 180.000 0.000 0.572 0.000 -0.304 C7 C1 #4 C2 #5 H2 3 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 C7 C1 #4 C6 #9 H6 3 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H2 C2 #5 C3 #6 H3 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 H5 C5 #8 C6 #9 H6 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.5910 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 24.275 21.884 40.155 -18.271 1.800 0.591 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 I1 #1 4.878 -0.149 0.062 -0.211 -0.471 4.491 0.181 C2 #5 I1 #1 4.341 -0.174 0.280 -0.453 0.689 4.491 0.181 C2 #5 O1 #2 2.832 1.488 2.477 -0.989 7.388 3.916 0.061 C2 #5 O2 #3 3.632 -0.040 0.172 -0.212 4.363 3.936 0.063 C3 #6 O1 #2 4.230 -0.051 0.022 -0.073 6.634 3.916 0.061 C4 #7 C1 #4 2.800 3.894 5.726 -1.832 0.610 4.193 0.068 C5 #8 O2 #3 4.122 -0.058 0.034 -0.093 5.134 3.936 0.063 C5 #8 C2 #5 2.794 3.974 5.830 -1.856 1.971 4.193 0.068 C6 #9 I1 #1 4.343 -0.174 0.278 -0.452 0.689 4.491 0.181 C6 #9 O1 #2 3.653 -0.046 0.146 -0.192 5.750 3.916 0.061 C6 #9 O2 #3 2.723 2.507 3.857 -1.350 5.792 3.936 0.063 C6 #9 C3 #6 2.797 3.924 5.765 -1.841 1.968 4.193 0.068 C7 #10 C3 #6 3.775 -0.042 0.186 -0.227 -6.190 4.095 0.067 C7 #10 C4 #7 4.288 -0.062 0.037 -0.099 3.930 4.095 0.067 C7 #10 C5 #8 3.811 -0.049 0.166 -0.214 -6.133 4.095 0.067 C8 #11 O1 #2 2.669 1.939 3.131 -1.191 -14.619 3.747 0.067 C8 #11 C1 #4 3.653 -0.012 0.260 -0.271 1.623 4.075 0.067 C8 #11 C6 #9 4.152 -0.065 0.052 -0.118 -3.319 4.075 0.067 H2 #12 O1 #2 2.527 0.389 0.781 -0.392 -11.017 3.280 0.036 H2 #12 C4 #7 3.398 -0.004 0.097 -0.101 0.878 3.793 0.025 H2 #12 C5 #8 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H2 #12 C6 #9 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H2 #12 C7 #10 2.679 0.532 0.926 -0.394 8.677 3.633 0.027 H3 #13 I1 #1 3.113 0.961 1.700 -0.738 -0.957 4.198 0.053 H3 #13 C1 #4 3.409 -0.006 0.093 -0.099 0.931 3.793 0.025 H3 #13 C5 #8 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H3 #13 C6 #9 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H3 #13 H2 #12 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H5 #14 I1 #1 3.111 0.970 1.712 -0.742 -0.957 4.198 0.053 H5 #14 C1 #4 3.408 -0.005 0.093 -0.099 0.931 3.793 0.025 H5 #14 C2 #5 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H5 #14 C3 #6 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H6 #15 O2 #3 2.405 0.861 1.434 -0.573 -8.724 3.325 0.035 H6 #15 C2 #5 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H6 #15 C3 #6 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H6 #15 C4 #7 3.395 -0.004 0.098 -0.101 0.878 3.793 0.025 H6 #15 C7 #10 2.780 0.325 0.636 -0.311 8.366 3.633 0.027 H6 #15 C8 #11 3.750 -0.026 0.017 -0.043 3.670 3.599 0.028 H6 #15 H5 #14 2.453 0.069 0.219 -0.149 2.238 2.970 0.022 H81 #16 O1 #2 2.669 0.158 0.434 -0.276 0.000 3.280 0.036 H81 #16 C1 #4 4.008 -0.022 0.012 -0.034 0.000 3.793 0.025 H81 #16 C7 #10 2.637 0.644 1.080 -0.436 0.000 3.633 0.027 H82 #17 O1 #2 2.669 0.158 0.434 -0.276 0.000 3.280 0.036 H82 #17 C1 #4 4.008 -0.022 0.012 -0.034 0.000 3.793 0.025 H82 #17 C7 #10 2.637 0.644 1.080 -0.436 0.000 3.633 0.027 H83 #18 C7 #10 3.250 -0.004 0.110 -0.113 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CIS-3-NITRO-2-THIOCYANATO-2-BUTENE 981051413 New Structure Name/Conformational Index: FORHEZ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 C=C C3 #3 C=C C4 #4 CR C5 #5 CSP N1 #6 NSP N2 #7 NO2 O1 #8 O2N O2 #9 O2N S1 #10 S H11 #11 HC H12 #12 HC H13 #13 HC H41 #14 HC H42 #15 HC H43 #16 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 2 C3 #3 2 C4 #4 1 C5 #5 4 N1 #6 42 N2 #7 45 O1 #8 32 O2 #9 32 S1 #10 15 H11 #11 5 H12 #12 5 H13 #13 5 H41 #14 5 H42 #15 5 H43 #16 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N1 #6 0.000 N2 #7 0.000 O1 #8 0.000 O2 #9 0.000 S1 #10 0.000 H11 #11 0.000 H12 #12 0.000 H13 #13 0.000 H41 #14 0.000 H42 #15 0.000 H43 #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.138 C2 #2 -0.037 C3 #3 0.066 C4 #4 0.138 C5 #5 0.593 N1 #6 -0.557 N2 #7 0.836 O1 #8 -0.520 O2 #9 -0.520 S1 #10 -0.137 H11 #11 0.000 H12 #12 0.000 H13 #13 0.000 H41 #14 0.000 H42 #15 0.000 H43 #16 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 19.85844 Bond Stretching 1.20338 Angle Bending 4.32437 Out-of-Plane Bending 0.06286 Stretch-Bend 0.25380 Bond Torsion Rotatable Bonds 7.86295 Ring Bonds 0.00000 Total Torsion 7.86295 Nonbonded vdW Repulsion 26.66850 vdW Attraction -15.24316 Net vdW 11.42535 Electrostatic -5.27427 RMS gradient = 2.37E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 2 0 1.513 1.482 0.031 0.297 4.539 C1 #1 H11 #11 1 5 0 1.096 1.093 0.003 0.003 4.766 C1 #1 H12 #12 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #1 H13 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #2 C3 #3 2 2 0 1.352 1.333 0.019 0.229 9.505 C2 #2 S1 #10 2 15 0 1.764 1.720 0.044 0.495 3.896 C3 #3 C4 #4 2 1 0 1.493 1.482 0.011 0.037 4.539 C3 #3 N2 #7 2 45 0 1.449 1.430 0.019 0.113 4.725 C4 #4 H41 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #4 H42 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #4 H43 #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #5 N1 #6 4 42 0 1.160 1.160 0.000 0.000 16.582 C5 #5 S1 #10 4 15 0 1.694 1.690 0.004 0.004 4.330 N2 #7 O1 #8 45 32 0 1.236 1.233 0.003 0.008 9.420 N2 #7 O2 #9 45 32 0 1.237 1.233 0.004 0.010 9.420 TOTAL BOND STRAIN ENERGY = 1.2034 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 H11 2 1 5 0 111.154 110.292 0.862 0.010 0.632 C2 C1 #1 H12 2 1 5 0 112.649 110.292 2.357 0.076 0.632 C2 C1 #1 H13 2 1 5 0 110.484 110.292 0.192 0.001 0.632 H11 C1 #1 H12 5 1 5 0 105.879 108.836 -2.957 0.101 0.516 H11 C1 #1 H13 5 1 5 0 108.341 108.836 -0.495 0.003 0.516 H12 C1 #1 H13 5 1 5 0 108.124 108.836 -0.712 0.006 0.516 C1 C2 #2 C3 1 2 2 0 121.477 122.141 -0.664 0.007 0.672 C1 C2 #2 S1 1 2 15 0 114.957 119.465 -4.508 0.431 0.939 C3 C2 #2 S1 2 2 15 0 123.446 121.553 1.893 0.072 0.931 C2 C3 #3 C4 2 2 1 0 130.263 122.141 8.122 0.917 0.672 C2 C3 #3 N2 2 2 45 0 118.713 109.231 9.482 2.198 1.194 C4 C3 #3 N2 1 2 45 0 111.006 109.921 1.085 0.029 1.121 C3 C4 #4 H41 2 1 5 0 112.469 110.292 2.177 0.065 0.632 C3 C4 #4 H42 2 1 5 0 110.690 110.292 0.398 0.002 0.632 C3 C4 #4 H43 2 1 5 0 111.060 110.292 0.768 0.008 0.632 H41 C4 #4 H42 5 1 5 0 107.819 108.836 -1.017 0.012 0.516 H41 C4 #4 H43 5 1 5 0 106.279 108.836 -2.557 0.075 0.516 H42 C4 #4 H43 5 1 5 0 108.316 108.836 -0.520 0.003 0.516 N1 C5 #5 S1 42 4 15 0 177.935 180.000 -2.065 0.046 0.487 C3 N2 #7 O1 2 45 32 0 116.581 118.082 -1.501 0.065 1.294 C3 N2 #7 O2 2 45 32 0 117.099 118.082 -0.983 0.028 1.294 O1 N2 #7 O2 32 45 32 0 126.274 128.036 -1.762 0.101 1.467 C2 S1 #10 C5 2 15 4 0 97.297 95.780 1.517 0.071 1.426 TOTAL ANGLE STRAIN ENERGY = 4.3244 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 H11 2 1 5 0 111.154 0.862 0.031 0.016 0.234 H11 C1 #1 C2 5 1 2 0 111.154 0.862 0.003 0.001 0.088 C2 C1 #1 H12 2 1 5 0 112.649 2.357 0.031 0.043 0.234 H12 C1 #1 C2 5 1 2 0 112.649 2.357 0.001 0.000 0.088 C2 C1 #1 H13 2 1 5 0 110.484 0.192 0.031 0.004 0.234 H13 C1 #1 C2 5 1 2 0 110.484 0.192 0.002 0.000 0.088 H11 C1 #1 H12 5 1 5 0 105.879 -2.957 0.003 -0.003 0.115 H12 C1 #1 H11 5 1 5 0 105.879 -2.957 0.001 -0.001 0.115 H11 C1 #1 H13 5 1 5 0 108.341 -0.495 0.003 0.000 0.115 H13 C1 #1 H11 5 1 5 0 108.341 -0.495 0.002 0.000 0.115 H12 C1 #1 H13 5 1 5 0 108.124 -0.712 0.001 0.000 0.115 H13 C1 #1 H12 5 1 5 0 108.124 -0.712 0.002 0.000 0.115 C1 C2 #2 C3 1 2 2 0 121.477 -0.664 0.031 -0.011 0.203 C3 C2 #2 C1 2 2 1 0 121.477 -0.664 0.019 -0.006 0.207 C1 C2 #2 S1 1 2 15 0 114.957 -4.508 0.031 -0.106 0.300 S1 C2 #2 C1 15 2 1 0 114.957 -4.508 0.044 -0.248 0.500 C3 C2 #2 S1 2 2 15 0 123.446 1.893 0.019 0.027 0.300 S1 C2 #2 C3 15 2 2 0 123.446 1.893 0.044 0.104 0.500 C2 C3 #3 C4 2 2 1 0 130.263 8.122 0.019 0.079 0.207 C4 C3 #3 C2 1 2 2 0 130.263 8.122 0.011 0.045 0.203 C2 C3 #3 N2 2 2 45 0 118.713 9.482 0.019 0.133 0.300 N2 C3 #3 C2 45 2 2 0 118.713 9.482 0.019 0.133 0.300 C4 C3 #3 N2 1 2 45 0 111.006 1.085 0.011 0.009 0.300 N2 C3 #3 C4 45 2 1 0 111.006 1.085 0.019 0.015 0.300 C3 C4 #4 H41 2 1 5 0 112.469 2.177 0.011 0.014 0.234 H41 C4 #4 C3 5 1 2 0 112.469 2.177 0.000 0.000 0.088 C3 C4 #4 H42 2 1 5 0 110.690 0.398 0.011 0.003 0.234 H42 C4 #4 C3 5 1 2 0 110.690 0.398 0.002 0.000 0.088 C3 C4 #4 H43 2 1 5 0 111.060 0.768 0.011 0.005 0.234 H43 C4 #4 C3 5 1 2 0 111.060 0.768 0.003 0.001 0.088 H41 C4 #4 H42 5 1 5 0 107.819 -1.017 0.000 0.000 0.115 H42 C4 #4 H41 5 1 5 0 107.819 -1.017 0.002 -0.001 0.115 H41 C4 #4 H43 5 1 5 0 106.279 -2.557 0.000 0.000 0.115 H43 C4 #4 H41 5 1 5 0 106.279 -2.557 0.003 -0.002 0.115 H42 C4 #4 H43 5 1 5 0 108.316 -0.520 0.002 0.000 0.115 H43 C4 #4 H42 5 1 5 0 108.316 -0.520 0.003 0.000 0.115 C3 N2 #7 O1 2 45 32 0 116.581 -1.501 0.019 -0.021 0.300 O1 N2 #7 C3 32 45 2 0 116.581 -1.501 0.003 -0.004 0.300 C3 N2 #7 O2 2 45 32 0 117.099 -0.983 0.019 -0.014 0.300 O2 N2 #7 C3 32 45 2 0 117.099 -0.983 0.004 -0.003 0.300 O1 N2 #7 O2 32 45 32 0 126.274 -1.762 0.003 -0.004 0.300 O2 N2 #7 O1 32 45 32 0 126.274 -1.762 0.004 -0.005 0.300 C2 S1 #10 C5 2 15 4 0 97.297 1.517 0.044 0.050 0.300 C5 S1 #10 C2 4 15 2 0 97.297 1.517 0.004 0.004 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2538 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 C3 S1 #10 1 2 2 15 3.488 0.005 0.020 C1 C2 S1 C3 #3 1 2 15 2 -3.281 0.005 0.020 C3 C2 S1 C1 #1 2 2 15 1 3.565 0.006 0.020 C2 C3 C4 N2 #7 2 2 1 45 -1.457 0.001 0.020 C2 C3 N2 C4 #4 2 2 45 1 1.267 0.001 0.020 C4 C3 N2 C2 #2 1 2 45 2 -1.191 0.001 0.020 C3 N2 O1 O2 #9 2 45 32 32 -2.055 0.014 0.150 C3 N2 O2 O1 #8 2 45 32 32 2.064 0.014 0.150 O1 N2 O2 C3 #3 32 45 32 2 -2.279 0.017 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0629 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 1 2 2 1 0 3.521 -0.357 -0.403 12.000 0.000 C1 C2 #2 C3 #3 N2 1 2 2 45 0 -178.140 0.013 0.000 12.000 0.000 C1 C2 #2 S1 #10 C5 1 2 15 4 0 -70.523 1.265 0.000 1.423 0.000 C2 C3 #3 C4 #4 H41 2 2 1 5 0 13.009 -0.002 0.501 -0.410 -0.535 C2 C3 #3 C4 #4 H42 2 2 1 5 0 -107.667 -0.679 0.501 -0.410 -0.535 C2 C3 #3 C4 #4 H43 2 2 1 5 0 131.976 -0.628 0.501 -0.410 -0.535 C2 C3 #3 N2 #7 O1 2 2 45 32 0 108.294 1.994 0.000 2.212 0.000 C2 C3 #3 N2 #7 O2 2 2 45 32 0 -74.014 2.044 0.000 2.212 0.000 C3 C2 #2 C1 #1 H11 2 2 1 5 0 139.303 -0.523 0.501 -0.410 -0.535 C3 C2 #2 C1 #1 H12 2 2 1 5 0 20.660 0.041 0.501 -0.410 -0.535 C3 C2 #2 C1 #1 H13 2 2 1 5 0 -100.384 -0.597 0.501 -0.410 -0.535 C3 C2 #2 S1 #10 C5 2 2 15 4 0 113.410 1.198 0.000 1.423 0.000 C4 C3 #3 C2 #2 S1 1 2 2 15 0 179.339 0.002 0.000 12.000 0.000 C4 C3 #3 N2 #7 O1 1 2 45 32 0 -73.063 2.013 0.000 2.200 0.000 C4 C3 #3 N2 #7 O2 1 2 45 32 0 104.628 2.060 0.000 2.200 0.000 N2 C3 #3 C2 #2 S1 45 2 2 15 0 -2.322 0.020 0.000 12.000 0.000 N2 C3 #3 C4 #4 H41 45 2 1 5 0 -165.431 0.000 0.000 0.000 0.000 N2 C3 #3 C4 #4 H42 45 2 1 5 0 73.893 0.000 0.000 0.000 0.000 N2 C3 #3 C4 #4 H43 45 2 1 5 0 -46.464 0.000 0.000 0.000 0.000 S1 C2 #2 C1 #1 H11 15 2 1 5 0 -36.849 0.000 0.000 0.000 0.000 S1 C2 #2 C1 #1 H12 15 2 1 5 0 -155.492 0.000 0.000 0.000 0.000 S1 C2 #2 C1 #1 H13 15 2 1 5 0 83.464 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.8629 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 14.014 11.425 26.669 -15.243 -5.274 7.863 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 3.111 0.497 1.122 -0.625 1.505 3.938 0.068 C5 #5 C1 #1 3.165 0.587 1.251 -0.664 6.349 4.053 0.067 C5 #5 C3 #3 3.608 0.057 0.407 -0.350 2.673 4.174 0.068 N1 #6 C1 #1 3.837 -0.069 0.090 -0.159 -6.578 3.914 0.070 N1 #6 C2 #2 3.524 0.045 0.383 -0.338 1.444 4.055 0.068 N1 #6 C3 #3 4.469 -0.053 0.019 -0.072 -2.710 4.055 0.068 N2 #7 C1 #1 3.822 -0.065 0.118 -0.183 7.428 3.984 0.070 N2 #7 C5 #5 3.984 -0.068 0.098 -0.166 40.792 4.093 0.070 O1 #8 C2 #2 3.237 0.251 0.723 -0.473 1.466 3.955 0.064 O1 #8 C4 #4 2.950 0.650 1.357 -0.707 -5.966 3.795 0.069 O2 #9 C2 #2 2.997 0.874 1.650 -0.776 1.581 3.955 0.064 O2 #9 C4 #4 3.228 0.106 0.502 -0.396 -5.461 3.795 0.069 O2 #9 C5 #5 3.768 -0.060 0.111 -0.172 -26.827 3.930 0.065 S1 #10 C4 #4 4.199 -0.128 0.121 -0.249 -1.110 4.180 0.128 S1 #10 N2 #7 3.027 3.574 5.861 -2.286 -9.266 4.215 0.134 S1 #10 O1 #8 3.726 -0.062 0.368 -0.431 6.265 4.075 0.120 S1 #10 O2 #9 3.254 0.735 1.768 -1.033 7.159 4.075 0.120 H11 #11 C3 #3 3.316 0.011 0.129 -0.118 0.000 3.793 0.025 H11 #11 C5 #5 3.361 -0.002 0.102 -0.105 0.000 3.763 0.025 H11 #11 S1 #10 2.833 1.130 1.868 -0.738 0.000 3.929 0.044 H12 #12 C3 #3 2.672 0.811 1.283 -0.472 0.000 3.793 0.025 H12 #12 C4 #4 2.747 0.344 0.667 -0.323 0.000 3.599 0.028 H12 #12 S1 #10 3.700 -0.037 0.095 -0.132 0.000 3.929 0.044 H13 #13 C3 #3 3.095 0.102 0.286 -0.184 0.000 3.793 0.025 H13 #13 C4 #4 3.610 -0.028 0.027 -0.055 0.000 3.599 0.028 H13 #13 C5 #5 2.988 0.170 0.394 -0.224 0.000 3.763 0.025 H13 #13 N1 #6 3.334 -0.023 0.069 -0.092 0.000 3.563 0.030 H13 #13 S1 #10 3.195 0.197 0.538 -0.341 0.000 3.929 0.044 H41 #14 C1 #1 2.763 0.317 0.628 -0.311 0.000 3.599 0.028 H41 #14 C2 #2 2.794 0.482 0.837 -0.355 0.000 3.793 0.025 H41 #14 N2 #7 3.376 -0.017 0.078 -0.095 0.000 3.667 0.028 H41 #14 H12 #12 2.161 0.490 0.827 -0.337 0.000 2.970 0.022 H41 #14 H13 #13 3.104 -0.020 0.012 -0.032 0.000 2.970 0.022 H42 #15 C1 #1 3.704 -0.027 0.019 -0.046 0.000 3.599 0.028 H42 #15 C2 #2 3.215 0.042 0.186 -0.144 0.000 3.793 0.025 H42 #15 N2 #7 2.804 0.331 0.647 -0.315 0.000 3.667 0.028 H42 #15 O1 #8 2.858 0.056 0.257 -0.200 0.000 3.368 0.034 H43 #16 C2 #2 3.338 0.007 0.120 -0.113 0.000 3.793 0.025 H43 #16 N2 #7 2.600 0.853 1.365 -0.512 0.000 3.667 0.028 H43 #16 O1 #8 3.191 -0.030 0.068 -0.098 0.000 3.368 0.034 H43 #16 O2 #9 3.079 -0.018 0.106 -0.124 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,3,4,4,5,6,7,9,10,10-DECACHLOROPENTACYCLO(5.2.1.0-2,6-.0-3 981051414 New Structure Name/Conformational Index: FORJIF RING 1 HAS 5 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 5 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons SUBRING 4 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL CL5 #5 CL C1 #6 CR4R C2 #7 CR4R C3 #8 CR4R C4 #9 CR4R C5 #10 CR H1 #11 HC C3A #12 CR4R C2A #13 CR4R C5A #14 CR C4A #15 CR4R CL2A #16 CL C1A #17 CR4R H1A #18 HC CL4A #19 CL CL5A #20 CL CL3A #21 CL CL1A #22 CL OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12 CL5 #5 12 C1 #6 20 C2 #7 20 C3 #8 20 C4 #9 20 C5 #10 1 H1 #11 5 C3A #12 20 C2A #13 20 C5A #14 1 C4A #15 20 CL2A #16 12 C1A #17 20 H1A #18 5 CL4A #19 12 CL5A #20 12 CL3A #21 12 CL1A #22 12 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000 CL5 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 H1 #11 0.000 C3A #12 0.000 C2A #13 0.000 C5A #14 0.000 C4A #15 0.000 CL2A #16 0.000 C1A #17 0.000 H1A #18 0.000 CL4A #19 0.000 CL5A #20 0.000 CL3A #21 0.000 CL1A #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 CL4 #4 -0.290 CL5 #5 -0.290 C1 #6 0.290 C2 #7 0.000 C3 #8 0.290 C4 #9 0.290 C5 #10 0.580 H1 #11 0.000 C3A #12 0.290 C2A #13 0.000 C5A #14 0.580 C4A #15 0.290 CL2A #16 -0.290 C1A #17 0.290 H1A #18 0.000 CL4A #19 -0.290 CL5A #20 -0.290 CL3A #21 -0.290 CL1A #22 -0.290 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 35.83389 Bond Stretching 6.96897 Angle Bending 17.54162 Out-of-Plane Bending 0.00000 Stretch-Bend -4.71007 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 14.70902 Total Torsion 14.70902 Nonbonded vdW Repulsion 79.13234 vdW Attraction -62.59579 Net vdW 16.53655 Electrostatic -15.21220 RMS gradient = 1.75E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #6 12 20 0 1.779 1.751 0.028 0.151 2.859 CL2 #2 C3 #8 12 20 0 1.757 1.751 0.006 0.008 2.859 CL3 #3 C4 #9 12 20 0 1.779 1.751 0.028 0.151 2.859 CL4 #4 C5 #10 12 1 0 1.772 1.773 -0.001 0.000 2.974 CL5 #5 C5 #10 12 1 0 1.772 1.773 -0.001 0.000 2.974 C1 #6 C2 #7 20 20 0 1.560 1.526 0.034 0.284 3.663 C1 #6 C3 #8 20 20 0 1.580 1.526 0.054 0.687 3.663 C1 #6 C5 #10 20 1 0 1.536 1.504 0.032 0.320 4.650 C2 #7 C4 #9 20 20 0 1.560 1.526 0.034 0.284 3.663 C2 #7 H1 #11 20 5 0 1.091 1.093 -0.002 0.001 4.852 C2 #7 C3A #12 20 20 0 1.576 1.526 0.050 0.593 3.663 C3 #8 C4 #9 20 20 0 1.580 1.526 0.054 0.686 3.663 C3 #8 C2A #13 20 20 0 1.576 1.526 0.050 0.593 3.663 C4 #9 C5A #14 20 1 0 1.536 1.504 0.032 0.320 4.650 C5 #10 C4A #15 1 20 0 1.536 1.504 0.032 0.320 4.650 C3A #12 C4A #15 20 20 0 1.580 1.526 0.054 0.686 3.663 C3A #12 CL2A #16 20 12 0 1.757 1.751 0.006 0.008 2.859 C3A #12 C1A #17 20 20 0 1.580 1.526 0.054 0.687 3.663 C2A #13 C4A #15 20 20 0 1.560 1.526 0.034 0.284 3.663 C2A #13 C1A #17 20 20 0 1.560 1.526 0.034 0.284 3.663 C2A #13 H1A #18 20 5 0 1.091 1.093 -0.002 0.001 4.852 C5A #14 C1A #17 1 20 0 1.536 1.504 0.032 0.320 4.650 C5A #14 CL4A #19 1 12 0 1.772 1.773 -0.001 0.000 2.974 C5A #14 CL5A #20 1 12 0 1.772 1.773 -0.001 0.000 2.974 C4A #15 CL3A #21 20 12 0 1.779 1.751 0.028 0.151 2.859 C1A #17 CL1A #22 20 12 0 1.779 1.751 0.028 0.151 2.859 TOTAL BOND STRAIN ENERGY = 6.9690 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 C1 #6 C2 12 20 20 0 116.819 118.108 -1.289 0.032 0.866 CL1 C1 #6 C3 12 20 20 0 119.369 118.108 1.261 0.030 0.866 CL1 C1 #6 C5 12 20 1 0 115.829 114.773 1.056 0.024 0.976 C2 C1 #6 C3 20 20 20 4 85.470 90.294 -4.824 0.606 1.149 C2 C1 #6 C5 20 20 1 0 107.752 113.313 -5.561 0.354 0.502 C3 C1 #6 C5 20 20 1 0 107.410 113.313 -5.903 0.399 0.502 C1 C2 #7 C4 20 20 20 4 89.463 90.294 -0.831 0.017 1.149 C1 C2 #7 H1 20 20 5 0 118.999 113.940 5.059 0.305 0.564 C1 C2 #7 C3A 20 20 20 0 103.679 108.644 -4.965 0.564 1.008 C4 C2 #7 H1 20 20 5 0 119.001 113.940 5.061 0.305 0.564 C4 C2 #7 C3A 20 20 20 0 103.679 108.644 -4.965 0.564 1.008 H1 C2 #7 C3A 5 20 20 0 117.522 113.940 3.582 0.155 0.564 CL2 C3 #8 C1 12 20 20 0 121.131 118.108 3.023 0.170 0.866 CL2 C3 #8 C4 12 20 20 0 121.132 118.108 3.024 0.170 0.866 CL2 C3 #8 C2A 12 20 20 0 116.873 118.108 -1.235 0.029 0.866 C1 C3 #8 C4 20 20 20 4 88.044 90.294 -2.250 0.130 1.149 C1 C3 #8 C2A 20 20 20 0 102.246 108.644 -6.398 0.945 1.008 C4 C3 #8 C2A 20 20 20 0 102.247 108.644 -6.397 0.945 1.008 CL3 C4 #9 C2 12 20 20 0 116.815 118.108 -1.293 0.032 0.866 CL3 C4 #9 C3 12 20 20 0 119.371 118.108 1.263 0.030 0.866 CL3 C4 #9 C5A 12 20 1 0 115.830 114.773 1.057 0.024 0.976 C2 C4 #9 C3 20 20 20 4 85.471 90.294 -4.823 0.606 1.149 C2 C4 #9 C5A 20 20 1 0 107.753 113.313 -5.560 0.353 0.502 C3 C4 #9 C5A 20 20 1 0 107.408 113.313 -5.905 0.400 0.502 CL4 C5 #10 CL5 12 1 12 0 110.865 110.422 0.443 0.005 1.096 CL4 C5 #10 C1 12 1 20 0 112.331 108.605 3.726 0.320 1.081 CL4 C5 #10 C4A 12 1 20 0 112.359 108.605 3.754 0.325 1.081 CL5 C5 #10 C1 12 1 20 0 112.361 108.605 3.756 0.326 1.081 CL5 C5 #10 C4A 12 1 20 0 112.331 108.605 3.726 0.320 1.081 C1 C5 #10 C4A 20 1 20 0 95.853 99.084 -3.231 0.288 1.229 C2 C3A #12 C4A 20 20 20 0 102.247 108.644 -6.397 0.945 1.008 C2 C3A #12 CL2A 20 20 12 0 116.873 118.108 -1.235 0.029 0.866 C2 C3A #12 C1A 20 20 20 0 102.246 108.644 -6.398 0.945 1.008 C4A C3A #12 CL2A 20 20 12 0 121.132 118.108 3.024 0.170 0.866 C4A C3A #12 C1A 20 20 20 4 88.044 90.294 -2.250 0.130 1.149 CL2A C3A #12 C1A 12 20 20 0 121.131 118.108 3.023 0.170 0.866 C3 C2A #13 C4A 20 20 20 0 103.679 108.644 -4.965 0.564 1.008 C3 C2A #13 C1A 20 20 20 0 103.679 108.644 -4.965 0.564 1.008 C3 C2A #13 H1A 20 20 5 0 117.522 113.940 3.582 0.155 0.564 C4A C2A #13 C1A 20 20 20 4 89.463 90.294 -0.831 0.017 1.149 C4A C2A #13 H1A 20 20 5 0 119.001 113.940 5.061 0.305 0.564 C1A C2A #13 H1A 20 20 5 0 118.999 113.940 5.059 0.305 0.564 C4 C5A #14 C1A 20 1 20 0 95.853 99.084 -3.231 0.288 1.229 C4 C5A #14 CL4A 20 1 12 0 112.359 108.605 3.754 0.325 1.081 C4 C5A #14 CL5A 20 1 12 0 112.331 108.605 3.726 0.320 1.081 C1A C5A #14 CL4A 20 1 12 0 112.331 108.605 3.726 0.320 1.081 C1A C5A #14 CL5A 20 1 12 0 112.361 108.605 3.756 0.326 1.081 CL4A C5A #14 CL5A 12 1 12 0 110.865 110.422 0.443 0.005 1.096 C5 C4A #15 C3A 1 20 20 0 107.408 113.313 -5.905 0.400 0.502 C5 C4A #15 C2A 1 20 20 0 107.753 113.313 -5.560 0.353 0.502 C5 C4A #15 CL3A 1 20 12 0 115.830 114.773 1.057 0.024 0.976 C3A C4A #15 C2A 20 20 20 4 85.471 90.294 -4.823 0.606 1.149 C3A C4A #15 CL3A 20 20 12 0 119.371 118.108 1.263 0.030 0.866 C2A C4A #15 CL3A 20 20 12 0 116.815 118.108 -1.293 0.032 0.866 C3A C1A #17 C2A 20 20 20 4 85.470 90.294 -4.824 0.606 1.149 C3A C1A #17 C5A 20 20 1 0 107.409 113.313 -5.904 0.399 0.502 C3A C1A #17 CL1A 20 20 12 0 119.369 118.108 1.261 0.030 0.866 C2A C1A #17 C5A 20 20 1 0 107.752 113.313 -5.561 0.354 0.502 C2A C1A #17 CL1A 20 20 12 0 116.819 118.108 -1.289 0.032 0.866 C5A C1A #17 CL1A 1 20 12 0 115.829 114.773 1.056 0.024 0.976 TOTAL ANGLE STRAIN ENERGY = 17.5416 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 C1 #6 C2 12 20 20 0 116.819 -1.289 0.028 -0.028 0.310 CL1 C1 #6 C3 12 20 20 0 119.369 1.261 0.028 0.027 0.310 CL1 C1 #6 C5 12 20 1 0 115.829 1.056 0.028 0.037 0.500 C5 C1 #6 CL1 1 20 12 0 115.829 1.056 0.032 0.025 0.300 C2 C1 #6 C3 20 20 20 4 85.470 -4.824 0.034 -0.116 0.283 C3 C1 #6 C2 20 20 20 4 85.470 -4.824 0.054 -0.185 0.283 C2 C1 #6 C5 20 20 1 0 107.752 -5.561 0.034 -0.002 0.004 C5 C1 #6 C2 1 20 20 0 107.752 -5.561 0.032 -0.080 0.179 C3 C1 #6 C5 20 20 1 0 107.410 -5.903 0.054 -0.003 0.004 C5 C1 #6 C3 1 20 20 0 107.410 -5.903 0.032 -0.085 0.179 C1 C2 #7 C4 20 20 20 4 89.463 -0.831 0.034 -0.020 0.283 C4 C2 #7 C1 20 20 20 4 89.463 -0.831 0.034 -0.020 0.283 C1 C2 #7 H1 20 20 5 0 118.999 5.059 0.034 0.034 0.079 H1 C2 #7 C1 5 20 20 0 118.999 5.059 -0.002 -0.002 0.101 C1 C2 #7 C3A 20 20 20 0 103.679 -4.965 0.034 -0.127 0.300 C3A C2 #7 C1 20 20 20 0 103.679 -4.965 0.050 -0.186 0.300 C4 C2 #7 H1 20 20 5 0 119.001 5.061 0.034 0.034 0.079 H1 C2 #7 C4 5 20 20 0 119.001 5.061 -0.002 -0.002 0.101 C4 C2 #7 C3A 20 20 20 0 103.679 -4.965 0.034 -0.127 0.300 C3A C2 #7 C4 20 20 20 0 103.679 -4.965 0.050 -0.186 0.300 H1 C2 #7 C3A 5 20 20 0 117.522 3.582 -0.002 -0.002 0.101 C3A C2 #7 H1 20 20 5 0 117.522 3.582 0.050 0.035 0.079 CL2 C3 #8 C1 12 20 20 0 121.131 3.023 0.006 0.014 0.310 CL2 C3 #8 C4 12 20 20 0 121.132 3.024 0.006 0.014 0.310 CL2 C3 #8 C2A 12 20 20 0 116.873 -1.235 0.006 -0.006 0.310 C1 C3 #8 C4 20 20 20 4 88.044 -2.250 0.054 -0.086 0.283 C4 C3 #8 C1 20 20 20 4 88.044 -2.250 0.054 -0.086 0.283 C1 C3 #8 C2A 20 20 20 0 102.246 -6.398 0.054 -0.260 0.300 C2A C3 #8 C1 20 20 20 0 102.246 -6.398 0.050 -0.240 0.300 C4 C3 #8 C2A 20 20 20 0 102.247 -6.397 0.054 -0.259 0.300 C2A C3 #8 C4 20 20 20 0 102.247 -6.397 0.050 -0.240 0.300 CL3 C4 #9 C2 12 20 20 0 116.815 -1.293 0.028 -0.028 0.310 CL3 C4 #9 C3 12 20 20 0 119.371 1.263 0.028 0.027 0.310 CL3 C4 #9 C5A 12 20 1 0 115.830 1.057 0.028 0.037 0.500 C5A C4 #9 CL3 1 20 12 0 115.830 1.057 0.032 0.025 0.300 C2 C4 #9 C3 20 20 20 4 85.471 -4.823 0.034 -0.116 0.283 C3 C4 #9 C2 20 20 20 4 85.471 -4.823 0.054 -0.184 0.283 C2 C4 #9 C5A 20 20 1 0 107.753 -5.560 0.034 -0.002 0.004 C5A C4 #9 C2 1 20 20 0 107.753 -5.560 0.032 -0.080 0.179 C3 C4 #9 C5A 20 20 1 0 107.408 -5.905 0.054 -0.003 0.004 C5A C4 #9 C3 1 20 20 0 107.408 -5.905 0.032 -0.085 0.179 CL4 C5 #10 CL5 12 1 12 0 110.865 0.443 -0.001 -0.001 0.508 CL5 C5 #10 CL4 12 1 12 0 110.865 0.443 -0.001 -0.001 0.508 CL4 C5 #10 C1 12 1 20 0 112.331 3.726 -0.001 -0.005 0.500 C1 C5 #10 CL4 20 1 12 0 112.331 3.726 0.032 0.090 0.300 CL4 C5 #10 C4A 12 1 20 0 112.359 3.754 -0.001 -0.005 0.500 C4A C5 #10 CL4 20 1 12 0 112.359 3.754 0.032 0.090 0.300 CL5 C5 #10 C1 12 1 20 0 112.361 3.756 -0.001 -0.006 0.500 C1 C5 #10 CL5 20 1 12 0 112.361 3.756 0.032 0.090 0.300 CL5 C5 #10 C4A 12 1 20 0 112.331 3.726 -0.001 -0.006 0.500 C4A C5 #10 CL5 20 1 12 0 112.331 3.726 0.032 0.090 0.300 C1 C5 #10 C4A 20 1 20 0 95.853 -3.231 0.032 -0.078 0.300 C4A C5 #10 C1 20 1 20 0 95.853 -3.231 0.032 -0.078 0.300 C2 C3A #12 C4A 20 20 20 0 102.247 -6.397 0.050 -0.240 0.300 C4A C3A #12 C2 20 20 20 0 102.247 -6.397 0.054 -0.259 0.300 CL2A C3A #12 C2 12 20 20 0 116.873 -1.235 0.006 -0.006 0.310 C2 C3A #12 C1A 20 20 20 0 102.246 -6.398 0.050 -0.240 0.300 C1A C3A #12 C2 20 20 20 0 102.246 -6.398 0.054 -0.260 0.300 CL2A C3A #12 C4A 12 20 20 0 121.132 3.024 0.006 0.014 0.310 C4A C3A #12 C1A 20 20 20 4 88.044 -2.250 0.054 -0.086 0.283 C1A C3A #12 C4A 20 20 20 4 88.044 -2.250 0.054 -0.086 0.283 CL2A C3A #12 C1A 12 20 20 0 121.131 3.023 0.006 0.014 0.310 C3 C2A #13 C4A 20 20 20 0 103.679 -4.965 0.050 -0.186 0.300 C4A C2A #13 C3 20 20 20 0 103.679 -4.965 0.034 -0.127 0.300 C3 C2A #13 C1A 20 20 20 0 103.679 -4.965 0.050 -0.186 0.300 C1A C2A #13 C3 20 20 20 0 103.679 -4.965 0.034 -0.127 0.300 C3 C2A #13 H1A 20 20 5 0 117.522 3.582 0.050 0.035 0.079 H1A C2A #13 C3 5 20 20 0 117.522 3.582 -0.002 -0.002 0.101 C4A C2A #13 C1A 20 20 20 4 89.463 -0.831 0.034 -0.020 0.283 C1A C2A #13 C4A 20 20 20 4 89.463 -0.831 0.034 -0.020 0.283 C4A C2A #13 H1A 20 20 5 0 119.001 5.061 0.034 0.034 0.079 H1A C2A #13 C4A 5 20 20 0 119.001 5.061 -0.002 -0.002 0.101 C1A C2A #13 H1A 20 20 5 0 118.999 5.059 0.034 0.034 0.079 H1A C2A #13 C1A 5 20 20 0 118.999 5.059 -0.002 -0.002 0.101 C4 C5A #14 C1A 20 1 20 0 95.853 -3.231 0.032 -0.078 0.300 C1A C5A #14 C4 20 1 20 0 95.853 -3.231 0.032 -0.078 0.300 C4 C5A #14 CL4A 20 1 12 0 112.359 3.754 0.032 0.090 0.300 CL4A C5A #14 C4 12 1 20 0 112.359 3.754 -0.001 -0.005 0.500 C4 C5A #14 CL5A 20 1 12 0 112.331 3.726 0.032 0.090 0.300 CL5A C5A #14 C4 12 1 20 0 112.331 3.726 -0.001 -0.006 0.500 C1A C5A #14 CL4A 20 1 12 0 112.331 3.726 0.032 0.090 0.300 CL4A C5A #14 C1A 12 1 20 0 112.331 3.726 -0.001 -0.005 0.500 C1A C5A #14 CL5A 20 1 12 0 112.361 3.756 0.032 0.090 0.300 CL5A C5A #14 C1A 12 1 20 0 112.361 3.756 -0.001 -0.006 0.500 CL4A C5A #14 CL5A 12 1 12 0 110.865 0.443 -0.001 -0.001 0.508 CL5A C5A #14 CL4A 12 1 12 0 110.865 0.443 -0.001 -0.001 0.508 C5 C4A #15 C3A 1 20 20 0 107.408 -5.905 0.032 -0.085 0.179 C3A C4A #15 C5 20 20 1 0 107.408 -5.905 0.054 -0.003 0.004 C5 C4A #15 C2A 1 20 20 0 107.753 -5.560 0.032 -0.080 0.179 C2A C4A #15 C5 20 20 1 0 107.753 -5.560 0.034 -0.002 0.004 C5 C4A #15 CL3A 1 20 12 0 115.830 1.057 0.032 0.025 0.300 CL3A C4A #15 C5 12 20 1 0 115.830 1.057 0.028 0.037 0.500 C3A C4A #15 C2A 20 20 20 4 85.471 -4.823 0.054 -0.184 0.283 C2A C4A #15 C3A 20 20 20 4 85.471 -4.823 0.034 -0.116 0.283 CL3A C4A #15 C3A 12 20 20 0 119.371 1.263 0.028 0.027 0.310 CL3A C4A #15 C2A 12 20 20 0 116.815 -1.293 0.028 -0.028 0.310 C3A C1A #17 C2A 20 20 20 4 85.470 -4.824 0.054 -0.185 0.283 C2A C1A #17 C3A 20 20 20 4 85.470 -4.824 0.034 -0.116 0.283 C3A C1A #17 C5A 20 20 1 0 107.409 -5.904 0.054 -0.003 0.004 C5A C1A #17 C3A 1 20 20 0 107.409 -5.904 0.032 -0.085 0.179 CL1A C1A #17 C3A 12 20 20 0 119.369 1.261 0.028 0.027 0.310 C2A C1A #17 C5A 20 20 1 0 107.752 -5.561 0.034 -0.002 0.004 C5A C1A #17 C2A 1 20 20 0 107.752 -5.561 0.032 -0.080 0.179 CL1A C1A #17 C2A 12 20 20 0 116.819 -1.289 0.028 -0.028 0.310 C5A C1A #17 CL1A 1 20 12 0 115.829 1.056 0.032 0.025 0.300 CL1A C1A #17 C5A 12 20 1 0 115.829 1.056 0.028 0.037 0.500 TOTAL STRETCH-BEND STRAIN ENERGY = -4.7101 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #6 C2 #7 C4 12 20 20 20 0 -95.272 0.352 0.077 0.202 0.183 CL1 C1 #6 C2 #7 H1 12 20 20 5 0 28.037 0.115 -0.072 -0.269 0.439 CL1 C1 #6 C2 #7 C3A 12 20 20 20 0 160.775 0.067 0.077 0.202 0.183 CL1 C1 #6 C3 #8 CL2 12 20 20 12 0 -32.515 0.087 0.000 0.000 0.200 CL1 C1 #6 C3 #8 C4 12 20 20 20 0 93.198 0.344 0.077 0.202 0.183 CL1 C1 #6 C3 #8 C2A 12 20 20 20 0 -164.693 0.043 0.077 0.202 0.183 CL1 C1 #6 C5 #10 CL4 12 20 1 12 0 64.912 0.006 0.000 0.000 0.350 CL1 C1 #6 C5 #10 CL5 12 20 1 12 0 -60.914 0.000 0.000 0.000 0.350 CL1 C1 #6 C5 #10 C4A 12 20 1 20 0 -177.990 0.001 0.000 0.000 0.350 CL2 C3 #8 C1 #6 C2 12 20 20 20 0 -150.857 0.140 0.077 0.202 0.183 CL2 C3 #8 C1 #6 C5 12 20 20 1 0 101.944 0.159 0.000 0.000 0.200 CL2 C3 #8 C4 #9 CL3 12 20 20 12 0 32.516 0.087 0.000 0.000 0.200 CL2 C3 #8 C4 #9 C2 12 20 20 20 0 150.855 0.140 0.077 0.202 0.183 CL2 C3 #8 C4 #9 C5A 12 20 20 1 0 -101.944 0.159 0.000 0.000 0.200 CL2 C3 #8 C2A #13 C4A 12 20 20 20 0 -133.586 0.279 0.077 0.202 0.183 CL2 C3 #8 C2A #13 C1A 12 20 20 20 0 133.588 0.279 0.077 0.202 0.183 CL2 C3 #8 C2A #13 H1A 12 20 20 5 0 0.002 0.367 -0.072 -0.269 0.439 CL3 C4 #9 C2 #7 C1 12 20 20 20 0 95.273 0.352 0.077 0.202 0.183 CL3 C4 #9 C2 #7 H1 12 20 20 5 0 -28.034 0.115 -0.072 -0.269 0.439 CL3 C4 #9 C2 #7 C3A 12 20 20 20 0 -160.774 0.067 0.077 0.202 0.183 CL3 C4 #9 C3 #8 C1 12 20 20 20 0 -93.195 0.344 0.077 0.202 0.183 CL3 C4 #9 C3 #8 C2A 12 20 20 20 0 164.697 0.043 0.077 0.202 0.183 CL3 C4 #9 C5A #14 C1A 12 20 1 20 0 177.985 0.001 0.000 0.000 0.350 CL3 C4 #9 C5A #14 CL4A 12 20 1 12 0 60.910 0.000 0.000 0.000 0.350 CL3 C4 #9 C5A #14 CL5A 12 20 1 12 0 -64.915 0.006 0.000 0.000 0.350 CL4 C5 #10 C1 #6 C2 12 1 20 20 0 -162.145 0.071 0.000 0.000 0.350 CL4 C5 #10 C1 #6 C3 12 1 20 20 0 -71.373 0.030 0.000 0.000 0.350 CL4 C5 #10 C4A #15 C3A 12 1 20 20 0 162.802 0.066 0.000 0.000 0.350 CL4 C5 #10 C4A #15 C2A 12 1 20 20 0 72.029 0.034 0.000 0.000 0.350 CL4 C5 #10 C4A #15 CL3A 12 1 20 12 0 -60.910 0.000 0.000 0.000 0.350 CL5 C5 #10 C1 #6 C2 12 1 20 20 0 72.029 0.034 0.000 0.000 0.350 CL5 C5 #10 C1 #6 C3 12 1 20 20 0 162.800 0.066 0.000 0.000 0.350 CL5 C5 #10 C4A #15 C3A 12 1 20 20 0 -71.374 0.030 0.000 0.000 0.350 CL5 C5 #10 C4A #15 C2A 12 1 20 20 0 -162.146 0.071 0.000 0.000 0.350 CL5 C5 #10 C4A #15 CL3A 12 1 20 12 0 64.915 0.006 0.000 0.000 0.350 C1 C2 #7 C4 #9 C3 20 20 20 20 4 -25.473 0.000 0.000 0.000 0.000 C1 C2 #7 C4 #9 C5A 20 20 20 1 0 -132.317 0.081 -0.063 -0.064 0.140 C1 C2 #7 C3A #12 C4A 20 20 20 20 0 1.088 0.200 0.000 0.000 0.200 C1 C2 #7 C3A #12 CL2A 20 20 20 12 0 -133.588 0.279 0.077 0.202 0.183 C1 C2 #7 C3A #12 C1A 20 20 20 20 0 91.740 0.109 0.000 0.000 0.200 C1 C3 #8 C4 #9 C2 20 20 20 20 4 25.144 0.000 0.000 0.000 0.000 C1 C3 #8 C4 #9 C5A 20 20 20 1 0 132.344 0.081 -0.063 -0.064 0.140 C1 C3 #8 C2A #13 C4A 20 20 20 20 0 1.087 0.200 0.000 0.000 0.200 C1 C3 #8 C2A #13 C1A 20 20 20 20 0 -91.740 0.109 0.000 0.000 0.200 C1 C3 #8 C2A #13 H1A 20 20 20 5 0 134.675 0.255 -0.057 0.000 0.307 C1 C5 #10 C4A #15 C3A 20 1 20 20 5 45.727 0.047 0.000 0.000 0.350 C1 C5 #10 C4A #15 C2A 20 1 20 20 5 -45.046 0.051 0.000 0.000 0.350 C1 C5 #10 C4A #15 CL3A 20 1 20 12 0 -177.985 0.001 0.000 0.000 0.350 C2 C1 #6 C3 #8 C4 20 20 20 20 4 -25.144 0.000 0.000 0.000 0.000 C2 C1 #6 C3 #8 C2A 20 20 20 20 0 76.964 0.037 0.000 0.000 0.200 C2 C1 #6 C5 #10 C4A 20 20 1 20 5 -45.047 0.051 0.000 0.000 0.350 C2 C4 #9 C3 #8 C2A 20 20 20 20 0 -76.964 0.037 0.000 0.000 0.200 C2 C4 #9 C5A #14 C1A 20 20 1 20 5 45.046 0.051 0.000 0.000 0.350 C2 C4 #9 C5A #14 CL4A 20 20 1 12 0 -72.029 0.034 0.000 0.000 0.350 C2 C4 #9 C5A #14 CL5A 20 20 1 12 0 162.146 0.071 0.000 0.000 0.350 C2 C3A #12 C4A #15 C5 20 20 20 1 5 -30.236 0.117 0.000 0.000 0.236 C2 C3A #12 C4A #15 C2A 20 20 20 20 0 76.964 0.037 0.000 0.000 0.200 C2 C3A #12 C4A #15 CL3A 20 20 20 12 0 -164.697 0.043 0.077 0.202 0.183 C2 C3A #12 C1A #17 C2A 20 20 20 20 0 -76.964 0.037 0.000 0.000 0.200 C2 C3A #12 C1A #17 C5A 20 20 20 1 5 30.234 0.117 0.000 0.000 0.236 C2 C3A #12 C1A #17 CL1A 20 20 20 12 0 164.693 0.043 0.077 0.202 0.183 C3 C1 #6 C2 #7 C4 20 20 20 20 4 25.472 0.000 0.000 0.000 0.000 C3 C1 #6 C2 #7 H1 20 20 20 5 0 148.781 0.159 -0.057 0.000 0.307 C3 C1 #6 C2 #7 C3A 20 20 20 20 0 -78.481 0.043 0.000 0.000 0.200 C3 C1 #6 C5 #10 C4A 20 20 1 20 5 45.724 0.047 0.000 0.000 0.350 C3 C4 #9 C2 #7 H1 20 20 20 5 0 -148.780 0.159 -0.057 0.000 0.307 C3 C4 #9 C2 #7 C3A 20 20 20 20 0 78.480 0.043 0.000 0.000 0.200 C3 C4 #9 C5A #14 C1A 20 20 1 20 5 -45.727 0.047 0.000 0.000 0.350 C3 C4 #9 C5A #14 CL4A 20 20 1 12 0 -162.802 0.066 0.000 0.000 0.350 C3 C4 #9 C5A #14 CL5A 20 20 1 12 0 71.374 0.030 0.000 0.000 0.350 C3 C2A #13 C4A #15 C5 20 20 20 1 5 28.364 0.128 0.000 0.000 0.236 C3 C2A #13 C4A #15 C3A 20 20 20 20 0 -78.480 0.043 0.000 0.000 0.200 C3 C2A #13 C4A #15 CL3A 20 20 20 12 0 160.774 0.067 0.077 0.202 0.183 C3 C2A #13 C1A #17 C3A 20 20 20 20 0 78.481 0.043 0.000 0.000 0.200 C3 C2A #13 C1A #17 C5A 20 20 20 1 5 -28.364 0.128 0.000 0.000 0.236 C3 C2A #13 C1A #17 CL1A 20 20 20 12 0 -160.775 0.067 0.077 0.202 0.183 C4 C2 #7 C1 #6 C5 20 20 20 1 0 132.317 0.081 -0.063 -0.064 0.140 C4 C2 #7 C3A #12 C4A 20 20 20 20 0 -91.738 0.109 0.000 0.000 0.200 C4 C2 #7 C3A #12 CL2A 20 20 20 12 0 133.586 0.279 0.077 0.202 0.183 C4 C2 #7 C3A #12 C1A 20 20 20 20 0 -1.087 0.200 0.000 0.000 0.200 C4 C3 #8 C1 #6 C5 20 20 20 1 0 -132.343 0.081 -0.063 -0.064 0.140 C4 C3 #8 C2A #13 C4A 20 20 20 20 0 91.738 0.109 0.000 0.000 0.200 C4 C3 #8 C2A #13 C1A 20 20 20 20 0 -1.088 0.200 0.000 0.000 0.200 C4 C3 #8 C2A #13 H1A 20 20 20 5 0 -134.674 0.255 -0.057 0.000 0.307 C4 C5A #14 C1A #17 C3A 20 1 20 20 5 -45.724 0.047 0.000 0.000 0.350 C4 C5A #14 C1A #17 C2A 20 1 20 20 5 45.047 0.051 0.000 0.000 0.350 C4 C5A #14 C1A #17 CL1A 20 1 20 12 0 177.990 0.001 0.000 0.000 0.350 C5 C1 #6 C2 #7 H1 1 20 20 5 0 -104.375 0.393 0.067 0.081 0.347 C5 C1 #6 C2 #7 C3A 1 20 20 20 5 28.364 0.128 0.000 0.000 0.236 C5 C1 #6 C3 #8 C2A 1 20 20 20 5 -30.234 0.117 0.000 0.000 0.236 C5 C4A #15 C3A #12 CL2A 1 20 20 12 0 101.944 0.159 0.000 0.000 0.200 C5 C4A #15 C3A #12 C1A 1 20 20 20 0 -132.344 0.081 -0.063 -0.064 0.140 C5 C4A #15 C2A #13 C1A 1 20 20 20 0 132.317 0.081 -0.063 -0.064 0.140 C5 C4A #15 C2A #13 H1A 1 20 20 5 0 -104.376 0.393 0.067 0.081 0.347 H1 C2 #7 C4 #9 C5A 5 20 20 1 0 104.376 0.393 0.067 0.081 0.347 H1 C2 #7 C3A #12 C4A 5 20 20 20 0 134.674 0.255 -0.057 0.000 0.307 H1 C2 #7 C3A #12 CL2A 5 20 20 12 0 -0.002 0.367 -0.072 -0.269 0.439 H1 C2 #7 C3A #12 C1A 5 20 20 20 0 -134.675 0.255 -0.057 0.000 0.307 C3A C2 #7 C4 #9 C5A 20 20 20 1 5 -28.364 0.128 0.000 0.000 0.236 C3A C4A #15 C2A #13 C1A 20 20 20 20 4 25.473 0.000 0.000 0.000 0.000 C3A C4A #15 C2A #13 H1A 20 20 20 5 0 148.780 0.159 -0.057 0.000 0.307 C3A C1A #17 C2A #13 C4A 20 20 20 20 4 -25.472 0.000 0.000 0.000 0.000 C3A C1A #17 C2A #13 H1A 20 20 20 5 0 -148.781 0.159 -0.057 0.000 0.307 C3A C1A #17 C5A #14 CL4A 20 20 1 12 0 71.373 0.030 0.000 0.000 0.350 C3A C1A #17 C5A #14 CL5A 20 20 1 12 0 -162.800 0.066 0.000 0.000 0.350 C2A C3 #8 C4 #9 C5A 20 20 20 1 5 30.236 0.117 0.000 0.000 0.236 C2A C4A #15 C3A #12 CL2A 20 20 20 12 0 -150.855 0.140 0.077 0.202 0.183 C2A C4A #15 C3A #12 C1A 20 20 20 20 4 -25.144 0.000 0.000 0.000 0.000 C2A C1A #17 C3A #12 C4A 20 20 20 20 4 25.145 0.000 0.000 0.000 0.000 C2A C1A #17 C3A #12 CL2A 20 20 20 12 0 150.857 0.140 0.077 0.202 0.183 C2A C1A #17 C5A #14 CL4A 20 20 1 12 0 162.145 0.071 0.000 0.000 0.350 C2A C1A #17 C5A #14 CL5A 20 20 1 12 0 -72.029 0.034 0.000 0.000 0.350 C5A C1A #17 C3A #12 C4A 1 20 20 20 0 132.343 0.081 -0.063 -0.064 0.140 C5A C1A #17 C3A #12 CL2A 1 20 20 12 0 -101.944 0.159 0.000 0.000 0.200 C5A C1A #17 C2A #13 C4A 1 20 20 20 0 -132.317 0.081 -0.063 -0.064 0.140 C5A C1A #17 C2A #13 H1A 1 20 20 5 0 104.375 0.393 0.067 0.081 0.347 C4A C3A #12 C1A #17 CL1A 20 20 20 12 0 -93.198 0.344 0.077 0.202 0.183 C4A C2A #13 C1A #17 CL1A 20 20 20 12 0 95.272 0.352 0.077 0.202 0.183 CL2A C3A #12 C4A #15 CL3A 12 20 20 12 0 -32.516 0.087 0.000 0.000 0.200 CL2A C3A #12 C1A #17 CL1A 12 20 20 12 0 32.515 0.087 0.000 0.000 0.200 C1A C3A #12 C4A #15 CL3A 20 20 20 12 0 93.195 0.344 0.077 0.202 0.183 C1A C2A #13 C4A #15 CL3A 20 20 20 12 0 -95.273 0.352 0.077 0.202 0.183 H1A C2A #13 C4A #15 CL3A 5 20 20 12 0 28.034 0.115 -0.072 -0.269 0.439 H1A C2A #13 C1A #17 CL1A 5 20 20 12 0 -28.037 0.115 -0.072 -0.269 0.439 CL4A C5A #14 C1A #17 CL1A 12 1 20 12 0 -64.912 0.006 0.000 0.000 0.350 CL5A C5A #14 C1A #17 CL1A 12 1 20 12 0 60.914 0.000 0.000 0.000 0.350 TOTAL TORSION STRAIN ENERGY = 14.7090 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 1.324 16.537 79.132 -62.596 -15.212 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL2 #2 CL1 #1 3.468 0.459 2.072 -1.613 5.954 4.089 0.276 CL3 #3 CL1 #1 3.533 0.240 1.672 -1.431 7.795 4.089 0.276 CL3 #3 CL2 #2 3.468 0.459 2.071 -1.612 5.954 4.089 0.276 CL4 #4 CL1 #1 3.454 0.515 2.171 -1.656 5.978 4.089 0.276 CL4 #4 CL2 #2 3.696 -0.093 0.973 -1.067 7.455 4.089 0.276 CL5 #5 CL1 #1 3.407 0.730 2.538 -1.809 6.059 4.089 0.276 C1 #6 CL3 #3 3.305 0.476 1.442 -0.966 -6.244 4.017 0.136 C2 #7 CL2 #2 3.789 -0.114 0.284 -0.398 0.000 4.017 0.136 C2 #7 CL4 #4 4.091 -0.134 0.107 -0.241 0.000 4.017 0.136 C2 #7 CL5 #5 3.256 0.638 1.701 -1.063 0.000 4.017 0.136 C3 #8 CL4 #4 3.252 0.654 1.727 -1.073 -6.344 4.017 0.136 C3 #8 CL5 #5 4.108 -0.133 0.102 -0.235 -5.038 4.017 0.136 C4 #9 CL1 #1 3.305 0.476 1.442 -0.966 -6.244 4.017 0.136 C4 #9 CL4 #4 4.618 -0.087 0.022 -0.109 -5.983 4.017 0.136 C4 #9 CL5 #5 4.618 -0.087 0.022 -0.109 -5.983 4.017 0.136 C5 #10 CL2 #2 3.743 -0.101 0.330 -0.431 -11.043 4.017 0.136 C5 #10 CL3 #3 4.789 -0.072 0.014 -0.086 -11.543 4.017 0.136 C5 #10 C4 #9 3.421 0.046 0.385 -0.339 12.070 3.938 0.068 H1 #11 CL1 #1 3.019 0.232 0.634 -0.402 0.000 3.713 0.053 H1 #11 CL3 #3 3.019 0.232 0.634 -0.402 0.000 3.713 0.053 H1 #11 CL5 #5 3.440 -0.036 0.137 -0.173 0.000 3.713 0.053 H1 #11 C3 #8 3.134 0.017 0.155 -0.138 0.000 3.599 0.028 H1 #11 C5 #10 3.207 -0.001 0.118 -0.119 0.000 3.599 0.028 C3A #12 CL1 #1 4.115 -0.132 0.100 -0.232 -5.029 4.017 0.136 C3A #12 CL2 #2 4.411 -0.107 0.040 -0.147 -6.261 4.017 0.136 C3A #12 CL3 #3 4.115 -0.132 0.100 -0.232 -5.029 4.017 0.136 C3A #12 CL4 #4 4.108 -0.133 0.102 -0.235 -5.038 4.017 0.136 C3A #12 CL5 #5 3.251 0.655 1.728 -1.073 -6.344 4.017 0.136 C3A #12 C3 #8 2.670 3.341 5.001 -1.660 7.700 3.938 0.068 C2A #13 CL1 #1 4.141 -0.131 0.092 -0.223 0.000 4.017 0.136 C2A #13 CL3 #3 4.141 -0.131 0.092 -0.223 0.000 4.017 0.136 C2A #13 CL4 #4 3.256 0.637 1.700 -1.063 0.000 4.017 0.136 C2A #13 CL5 #5 4.091 -0.134 0.107 -0.241 0.000 4.017 0.136 C2A #13 C2 #7 2.630 3.882 5.710 -1.828 0.000 3.938 0.068 C2A #13 H1 #11 3.713 -0.027 0.019 -0.046 0.000 3.599 0.028 C5A #14 CL1 #1 4.789 -0.072 0.014 -0.086 -11.543 4.017 0.136 C5A #14 CL2 #2 3.743 -0.101 0.330 -0.431 -11.044 4.017 0.136 C5A #14 C1 #6 3.421 0.046 0.385 -0.339 12.070 3.938 0.068 C5A #14 C5 #10 4.254 -0.057 0.025 -0.082 25.954 3.938 0.068 C5A #14 H1 #11 3.207 -0.001 0.118 -0.119 0.000 3.599 0.028 C4A #15 CL1 #1 3.985 -0.136 0.151 -0.287 -5.192 4.017 0.136 C4A #15 CL2 #2 3.941 -0.135 0.173 -0.308 -5.248 4.017 0.136 C4A #15 CL3 #3 4.861 -0.066 0.011 -0.077 -5.686 4.017 0.136 C4A #15 C4 #9 3.166 0.370 0.930 -0.559 6.514 3.938 0.068 C4A #15 H1 #11 3.355 -0.021 0.068 -0.089 0.000 3.599 0.028 C4A #15 C5A #14 3.421 0.046 0.385 -0.339 12.070 3.938 0.068 CL2A #16 CL5 #5 3.696 -0.093 0.974 -1.067 7.455 4.089 0.276 CL2A #16 C1 #6 3.941 -0.135 0.173 -0.308 -5.248 4.017 0.136 CL2A #16 C3 #8 4.411 -0.107 0.040 -0.147 -6.261 4.017 0.136 CL2A #16 C4 #9 3.941 -0.135 0.173 -0.308 -5.248 4.017 0.136 CL2A #16 C5 #10 3.743 -0.101 0.330 -0.431 -11.044 4.017 0.136 CL2A #16 H1 #11 2.936 0.379 0.861 -0.482 0.000 3.713 0.053 CL2A #16 C2A #13 3.789 -0.114 0.284 -0.398 0.000 4.017 0.136 CL2A #16 C5A #14 3.743 -0.101 0.330 -0.431 -11.043 4.017 0.136 C1A #17 CL1 #1 4.861 -0.066 0.011 -0.077 -5.686 4.017 0.136 C1A #17 CL2 #2 3.941 -0.135 0.173 -0.308 -5.248 4.017 0.136 C1A #17 CL3 #3 3.985 -0.136 0.151 -0.287 -5.191 4.017 0.136 C1A #17 CL4 #4 4.618 -0.087 0.022 -0.109 -5.983 4.017 0.136 C1A #17 CL5 #5 4.618 -0.087 0.022 -0.109 -5.983 4.017 0.136 C1A #17 C1 #6 3.166 0.370 0.930 -0.559 6.514 3.938 0.068 C1A #17 C5 #10 3.421 0.046 0.385 -0.339 12.070 3.938 0.068 C1A #17 H1 #11 3.355 -0.021 0.068 -0.089 0.000 3.599 0.028 H1A #18 CL2 #2 2.936 0.379 0.861 -0.482 0.000 3.713 0.053 H1A #18 CL4 #4 3.440 -0.036 0.137 -0.173 0.000 3.713 0.053 H1A #18 C1 #6 3.355 -0.021 0.068 -0.089 0.000 3.599 0.028 H1A #18 C2 #7 3.713 -0.027 0.019 -0.046 0.000 3.599 0.028 H1A #18 C4 #9 3.355 -0.021 0.068 -0.089 0.000 3.599 0.028 H1A #18 C5 #10 3.207 -0.001 0.118 -0.119 0.000 3.599 0.028 H1A #18 C3A #12 3.134 0.017 0.155 -0.138 0.000 3.599 0.028 H1A #18 C5A #14 3.207 -0.001 0.118 -0.119 0.000 3.599 0.028 CL4A #19 CL3 #3 3.407 0.730 2.538 -1.808 6.059 4.089 0.276 CL4A #19 C1 #6 4.618 -0.087 0.022 -0.109 -5.983 4.017 0.136 CL4A #19 C2 #7 3.256 0.637 1.700 -1.063 0.000 4.017 0.136 CL4A #19 C3 #8 4.108 -0.133 0.102 -0.235 -5.038 4.017 0.136 CL4A #19 H1 #11 3.440 -0.036 0.137 -0.173 0.000 3.713 0.053 CL4A #19 C3A #12 3.252 0.654 1.727 -1.073 -6.344 4.017 0.136 CL4A #19 C2A #13 4.091 -0.134 0.107 -0.241 0.000 4.017 0.136 CL4A #19 C4A #15 4.618 -0.087 0.022 -0.109 -5.983 4.017 0.136 CL4A #19 CL2A #16 3.696 -0.093 0.973 -1.067 7.455 4.089 0.276 CL5A #20 CL2 #2 3.696 -0.093 0.974 -1.067 7.455 4.089 0.276 CL5A #20 CL3 #3 3.454 0.515 2.171 -1.656 5.978 4.089 0.276 CL5A #20 C1 #6 4.618 -0.087 0.022 -0.109 -5.983 4.017 0.136 CL5A #20 C2 #7 4.091 -0.134 0.107 -0.241 0.000 4.017 0.136 CL5A #20 C3 #8 3.251 0.655 1.728 -1.073 -6.344 4.017 0.136 CL5A #20 C3A #12 4.108 -0.133 0.102 -0.235 -5.038 4.017 0.136 CL5A #20 C2A #13 3.256 0.638 1.701 -1.063 0.000 4.017 0.136 CL5A #20 C4A #15 4.618 -0.087 0.022 -0.109 -5.983 4.017 0.136 CL5A #20 H1A #18 3.440 -0.036 0.137 -0.173 0.000 3.713 0.053 CL3A #21 CL4 #4 3.407 0.730 2.538 -1.808 6.059 4.089 0.276 CL3A #21 CL5 #5 3.454 0.515 2.171 -1.656 5.978 4.089 0.276 CL3A #21 C1 #6 3.985 -0.136 0.151 -0.287 -5.191 4.017 0.136 CL3A #21 C2 #7 4.141 -0.131 0.092 -0.223 0.000 4.017 0.136 CL3A #21 C3 #8 4.115 -0.132 0.100 -0.232 -5.029 4.017 0.136 CL3A #21 C4 #9 4.861 -0.066 0.011 -0.077 -5.686 4.017 0.136 CL3A #21 C5A #14 4.789 -0.072 0.014 -0.086 -11.543 4.017 0.136 CL3A #21 CL2A #16 3.468 0.459 2.071 -1.612 5.954 4.089 0.276 CL3A #21 C1A #17 3.305 0.476 1.442 -0.966 -6.244 4.017 0.136 CL3A #21 H1A #18 3.019 0.232 0.634 -0.402 0.000 3.713 0.053 CL1A #22 C1 #6 4.861 -0.066 0.011 -0.077 -5.686 4.017 0.136 CL1A #22 C2 #7 4.141 -0.131 0.092 -0.223 0.000 4.017 0.136 CL1A #22 C3 #8 4.115 -0.132 0.100 -0.232 -5.029 4.017 0.136 CL1A #22 C4 #9 3.985 -0.136 0.151 -0.287 -5.192 4.017 0.136 CL1A #22 C5 #10 4.789 -0.072 0.014 -0.086 -11.543 4.017 0.136 CL1A #22 C4A #15 3.305 0.476 1.442 -0.966 -6.244 4.017 0.136 CL1A #22 CL2A #16 3.468 0.459 2.072 -1.613 5.954 4.089 0.276 CL1A #22 H1A #18 3.019 0.232 0.634 -0.402 0.000 3.713 0.053 CL1A #22 CL4A #19 3.454 0.515 2.171 -1.656 5.978 4.089 0.276 CL1A #22 CL5A #20 3.407 0.730 2.538 -1.809 6.059 4.089 0.276 CL1A #22 CL3A #21 3.533 0.240 1.672 -1.431 7.795 4.089 0.276 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-AMINO-1-(2,6-DIMETHYLPHENYL)-3-METHYLTHIO-1H-1,2,4-TRIAZO 981051414 New Structure Name/Conformational Index: FORJUR RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S N1 #2 NPYL N2 #3 N5A C3 #4 C5B N4 #5 N5B C5 #6 C5A N6 #7 NC=N C7 #8 CB C8 #9 CB C9 #10 CB C10 #11 CB C11 #12 CB C12 #13 CB C13 #14 CR C14 #15 CR C15 #16 CR H9 #17 HC H10 #18 HC H11 #19 HC H131 #20 HC H132 #21 HC H133 #22 HC H141 #23 HC H142 #24 HC H143 #25 HC H151 #26 HC H152 #27 HC H153 #28 HC H61 #29 HNCN H62 #30 HNCN OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 N1 #2 39 N2 #3 65 C3 #4 64 N4 #5 66 C5 #6 63 N6 #7 40 C7 #8 37 C8 #9 37 C9 #10 37 C10 #11 37 C11 #12 37 C12 #13 37 C13 #14 1 C14 #15 1 C15 #16 1 H9 #17 5 H10 #18 5 H11 #19 5 H131 #20 5 H132 #21 5 H133 #22 5 H141 #23 5 H142 #24 5 H143 #25 5 H151 #26 5 H152 #27 5 H153 #28 5 H61 #29 28 H62 #30 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C3 #4 0.000 N4 #5 0.000 C5 #6 0.000 N6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 C12 #13 0.000 C13 #14 0.000 C14 #15 0.000 C15 #16 0.000 H9 #17 0.000 H10 #18 0.000 H11 #19 0.000 H131 #20 0.000 H132 #21 0.000 H133 #22 0.000 H141 #23 0.000 H142 #24 0.000 H143 #25 0.000 H151 #26 0.000 H152 #27 0.000 H153 #28 0.000 H61 #29 0.000 H62 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.285 N1 #2 0.593 N2 #3 -0.707 C3 #4 0.571 N4 #5 -0.565 C5 #6 0.271 N6 #7 -0.884 C7 #8 -0.023 C8 #9 -0.143 C9 #10 -0.150 C10 #11 -0.150 C11 #12 -0.150 C12 #13 -0.143 C13 #14 0.143 C14 #15 0.143 C15 #16 0.230 H9 #17 0.150 H10 #18 0.150 H11 #19 0.150 H131 #20 0.000 H132 #21 0.000 H133 #22 0.000 H141 #23 0.000 H142 #24 0.000 H143 #25 0.000 H151 #26 0.000 H152 #27 0.000 H153 #28 0.000 H61 #29 0.400 H62 #30 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 44.65009 Bond Stretching 3.87636 Angle Bending 5.76045 Out-of-Plane Bending -0.54494 Stretch-Bend 0.92626 Bond Torsion Rotatable Bonds 14.81237 Ring Bonds 0.81893 Total Torsion 15.63130 Nonbonded vdW Repulsion 58.48097 vdW Attraction -32.21540 Net vdW 26.26556 Electrostatic -7.26491 RMS gradient = 2.76E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C3 #4 15 64 0 1.744 1.747 -0.003 0.002 3.548 S1 #1 C15 #16 15 1 0 1.804 1.805 -0.001 0.000 2.893 N1 #2 N2 #3 39 65 0 1.357 1.339 0.018 0.121 5.513 N1 #2 C5 #6 39 63 0 1.398 1.364 0.034 0.478 6.301 N1 #2 C7 #8 39 37 1 1.423 1.388 0.035 0.464 5.650 N2 #3 C3 #4 65 64 0 1.333 1.335 -0.002 0.003 8.258 C3 #4 N4 #5 64 66 0 1.363 1.369 -0.006 0.011 4.456 N4 #5 C5 #6 66 63 0 1.309 1.313 -0.004 0.009 8.326 C5 #6 N6 #7 63 40 0 1.352 1.348 0.004 0.008 6.733 N6 #7 H61 #29 40 28 0 1.017 1.018 -0.001 0.000 6.576 N6 #7 H62 #30 40 28 0 1.016 1.018 -0.002 0.001 6.576 C7 #8 C8 #9 37 37 0 1.419 1.374 0.045 0.754 5.573 C7 #8 C12 #13 37 37 0 1.418 1.374 0.044 0.698 5.573 C8 #9 C9 #10 37 37 0 1.405 1.374 0.031 0.361 5.573 C8 #9 C14 #15 37 1 0 1.508 1.486 0.022 0.166 4.957 C9 #10 C10 #11 37 37 0 1.391 1.374 0.017 0.111 5.573 C9 #10 H11 #19 37 5 0 1.089 1.084 0.005 0.008 5.306 C10 #11 C11 #12 37 37 0 1.391 1.374 0.017 0.111 5.573 C10 #11 H10 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #12 C12 #13 37 37 0 1.406 1.374 0.032 0.383 5.573 C11 #12 H9 #17 37 5 0 1.089 1.084 0.005 0.010 5.306 C12 #13 C13 #14 37 1 0 1.508 1.486 0.022 0.165 4.957 C13 #14 H131 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #14 H132 #21 1 5 0 1.097 1.093 0.004 0.004 4.766 C13 #14 H133 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C14 #15 H141 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C14 #15 H142 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C14 #15 H143 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C15 #16 H151 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C15 #16 H152 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C15 #16 H153 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.8764 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 S1 #1 C15 64 15 1 0 101.484 98.066 3.418 0.327 1.306 N2 N1 #2 C5 65 39 63 0 109.056 112.087 -3.031 0.264 1.284 N2 N1 #2 C7 65 39 37 1 121.567 121.090 0.477 0.005 1.080 C5 N1 #2 C7 63 39 37 1 129.344 125.312 4.032 0.319 0.922 N1 N2 #3 C3 39 65 64 0 102.181 101.550 0.631 0.015 1.738 S1 C3 #4 N2 15 64 65 0 122.946 121.049 1.897 0.079 1.008 S1 C3 #4 N4 15 64 66 0 121.468 121.826 -0.358 0.003 0.990 N2 C3 #4 N4 65 64 66 0 115.558 115.369 0.189 0.001 1.055 C3 N4 #5 C5 64 66 63 0 103.422 103.779 -0.357 0.003 1.206 N1 C5 #6 N4 39 63 66 0 109.482 110.865 -1.383 0.043 1.012 N1 C5 #6 N6 39 63 40 0 125.210 119.261 5.949 0.827 1.112 N4 C5 #6 N6 66 63 40 0 125.168 130.926 -5.758 0.711 0.940 C5 N6 #7 H61 63 40 28 0 114.694 116.188 -1.494 0.033 0.670 C5 N6 #7 H62 63 40 28 0 118.769 116.188 2.581 0.096 0.670 H61 N6 #7 H62 28 40 28 0 112.507 109.160 3.347 0.134 0.560 N1 C7 #8 C8 39 37 37 1 119.348 114.622 4.726 0.510 1.078 N1 C7 #8 C12 39 37 37 1 120.507 114.622 5.885 0.785 1.078 C8 C7 #8 C12 37 37 37 0 120.143 119.977 0.166 0.000 0.669 C7 C8 #9 C9 37 37 37 0 118.929 119.977 -1.048 0.016 0.669 C7 C8 #9 C14 37 37 1 0 123.652 120.419 3.233 0.180 0.803 C9 C8 #9 C14 37 37 1 0 117.410 120.419 -3.009 0.163 0.803 C8 C9 #10 C10 37 37 37 0 120.992 119.977 1.015 0.015 0.669 C8 C9 #10 H11 37 37 5 0 120.335 120.571 -0.236 0.001 0.563 C10 C9 #10 H11 37 37 5 0 118.669 120.571 -1.902 0.045 0.563 C9 C10 #11 C11 37 37 37 0 119.945 119.977 -0.032 0.000 0.669 C9 C10 #11 H10 37 37 5 0 120.003 120.571 -0.568 0.004 0.563 C11 C10 #11 H10 37 37 5 0 120.042 120.571 -0.529 0.003 0.563 C10 C11 #12 C12 37 37 37 0 121.083 119.977 1.106 0.018 0.669 C10 C11 #12 H9 37 37 5 0 118.665 120.571 -1.906 0.045 0.563 C12 C11 #12 H9 37 37 5 0 120.219 120.571 -0.352 0.002 0.563 C7 C12 #13 C11 37 37 37 0 118.809 119.977 -1.168 0.020 0.669 C7 C12 #13 C13 37 37 1 0 124.583 120.419 4.164 0.296 0.803 C11 C12 #13 C13 37 37 1 0 116.542 120.419 -3.877 0.272 0.803 C12 C13 #14 H131 37 1 5 0 112.078 109.491 2.587 0.090 0.627 C12 C13 #14 H132 37 1 5 0 110.323 109.491 0.832 0.009 0.627 C12 C13 #14 H133 37 1 5 0 110.571 109.491 1.080 0.016 0.627 H131 C13 #14 H132 5 1 5 0 105.707 108.836 -3.129 0.113 0.516 H131 C13 #14 H133 5 1 5 0 110.108 108.836 1.272 0.018 0.516 H132 C13 #14 H133 5 1 5 0 107.864 108.836 -0.972 0.011 0.516 C8 C14 #15 H141 37 1 5 0 111.023 109.491 1.532 0.032 0.627 C8 C14 #15 H142 37 1 5 0 111.230 109.491 1.739 0.041 0.627 C8 C14 #15 H143 37 1 5 0 110.444 109.491 0.953 0.012 0.627 H141 C14 #15 H142 5 1 5 0 106.286 108.836 -2.550 0.075 0.516 H141 C14 #15 H143 5 1 5 0 110.249 108.836 1.413 0.022 0.516 H142 C14 #15 H143 5 1 5 0 107.472 108.836 -1.364 0.021 0.516 S1 C15 #16 H151 15 1 5 0 109.036 109.609 -0.573 0.004 0.576 S1 C15 #16 H152 15 1 5 0 110.913 109.609 1.304 0.021 0.576 S1 C15 #16 H153 15 1 5 0 110.891 109.609 1.282 0.021 0.576 H151 C15 #16 H152 5 1 5 0 108.145 108.836 -0.691 0.005 0.516 H151 C15 #16 H153 5 1 5 0 108.171 108.836 -0.665 0.005 0.516 H152 C15 #16 H153 5 1 5 0 109.599 108.836 0.763 0.007 0.516 TOTAL ANGLE STRAIN ENERGY = 5.7604 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 S1 #1 C15 64 15 1 0 101.484 3.418 -0.003 -0.007 0.300 C15 S1 #1 C3 1 15 64 0 101.484 3.418 -0.001 -0.004 0.300 N2 N1 #2 C5 65 39 63 0 109.056 -3.031 0.018 -0.068 0.506 C5 N1 #2 N2 63 39 65 0 109.056 -3.031 0.034 -0.189 0.741 N2 N1 #2 C7 65 39 37 1 121.567 0.477 0.018 0.006 0.300 C7 N1 #2 N2 37 39 65 1 121.567 0.477 0.035 0.013 0.300 C5 N1 #2 C7 63 39 37 1 129.344 4.032 0.034 0.102 0.300 C7 N1 #2 C5 37 39 63 1 129.344 4.032 0.035 0.106 0.300 N1 N2 #3 C3 39 65 64 0 102.181 0.631 0.018 0.015 0.528 C3 N2 #3 N1 64 65 39 0 102.181 0.631 -0.002 -0.002 0.644 S1 C3 #4 N2 15 64 65 0 122.946 1.897 -0.003 -0.006 0.500 N2 C3 #4 S1 65 64 15 0 122.946 1.897 -0.002 -0.003 0.300 S1 C3 #4 N4 15 64 66 0 121.468 -0.358 -0.003 0.001 0.500 N4 C3 #4 S1 66 64 15 0 121.468 -0.358 -0.006 0.002 0.300 N2 C3 #4 N4 65 64 66 0 115.558 0.189 -0.002 0.000 0.406 N4 C3 #4 N2 66 64 65 0 115.558 0.189 -0.006 0.000 0.066 C3 N4 #5 C5 64 66 63 0 103.422 -0.357 -0.006 -0.001 -0.173 C5 N4 #5 C3 63 66 64 0 103.422 -0.357 -0.004 0.001 0.213 N1 C5 #6 N4 39 63 66 0 109.482 -1.383 0.034 -0.051 0.436 N4 C5 #6 N1 66 63 39 0 109.482 -1.383 -0.004 0.007 0.525 N1 C5 #6 N6 39 63 40 0 125.210 5.949 0.034 0.150 0.300 N6 C5 #6 N1 40 63 39 0 125.210 5.949 0.004 0.019 0.300 N4 C5 #6 N6 66 63 40 0 125.168 -5.758 -0.004 0.017 0.300 N6 C5 #6 N4 40 63 66 0 125.168 -5.758 0.004 -0.018 0.300 C5 N6 #7 H61 63 40 28 0 114.694 -1.494 0.004 -0.005 0.300 H61 N6 #7 C5 28 40 63 0 114.694 -1.494 -0.001 0.000 0.100 C5 N6 #7 H62 63 40 28 0 118.769 2.581 0.004 0.008 0.300 H62 N6 #7 C5 28 40 63 0 118.769 2.581 -0.002 -0.001 0.100 H61 N6 #7 H62 28 40 28 0 112.507 3.347 -0.001 -0.001 0.094 H62 N6 #7 H61 28 40 28 0 112.507 3.347 -0.002 -0.001 0.094 N1 C7 #8 C8 39 37 37 2 119.348 4.726 0.035 0.125 0.300 C8 C7 #8 N1 37 37 39 2 119.348 4.726 0.045 0.162 0.300 N1 C7 #8 C12 39 37 37 2 120.507 5.885 0.035 0.155 0.300 C12 C7 #8 N1 37 37 39 2 120.507 5.885 0.044 0.193 0.300 C8 C7 #8 C12 37 37 37 0 120.143 0.166 0.045 -0.008 -0.411 C12 C7 #8 C8 37 37 37 0 120.143 0.166 0.044 -0.007 -0.411 C7 C8 #9 C9 37 37 37 0 118.929 -1.048 0.045 0.049 -0.411 C9 C8 #9 C7 37 37 37 0 118.929 -1.048 0.031 0.033 -0.411 C7 C8 #9 C14 37 37 1 0 123.652 3.233 0.045 0.115 0.311 C14 C8 #9 C7 1 37 37 0 123.652 3.233 0.022 0.087 0.485 C9 C8 #9 C14 37 37 1 0 117.410 -3.009 0.031 -0.073 0.311 C14 C8 #9 C9 1 37 37 0 117.410 -3.009 0.022 -0.081 0.485 C8 C9 #10 C10 37 37 37 0 120.992 1.015 0.031 -0.032 -0.411 C10 C9 #10 C8 37 37 37 0 120.992 1.015 0.017 -0.018 -0.411 C8 C9 #10 H11 37 37 5 0 120.335 -0.236 0.031 -0.005 0.250 H11 C9 #10 C8 5 37 37 0 120.335 -0.236 0.005 -0.001 0.279 C10 C9 #10 H11 37 37 5 0 118.669 -1.902 0.017 -0.020 0.250 H11 C9 #10 C10 5 37 37 0 118.669 -1.902 0.005 -0.006 0.279 C9 C10 #11 C11 37 37 37 0 119.945 -0.032 0.017 0.001 -0.411 C11 C10 #11 C9 37 37 37 0 119.945 -0.032 0.017 0.001 -0.411 C9 C10 #11 H10 37 37 5 0 120.003 -0.568 0.017 -0.006 0.250 H10 C10 #11 C9 5 37 37 0 120.003 -0.568 0.003 -0.001 0.279 C11 C10 #11 H10 37 37 5 0 120.042 -0.529 0.017 -0.006 0.250 H10 C10 #11 C11 5 37 37 0 120.042 -0.529 0.003 -0.001 0.279 C10 C11 #12 C12 37 37 37 0 121.083 1.106 0.017 -0.019 -0.411 C12 C11 #12 C10 37 37 37 0 121.083 1.106 0.032 -0.036 -0.411 C10 C11 #12 H9 37 37 5 0 118.665 -1.906 0.017 -0.020 0.250 H9 C11 #12 C10 5 37 37 0 118.665 -1.906 0.005 -0.007 0.279 C12 C11 #12 H9 37 37 5 0 120.219 -0.352 0.032 -0.007 0.250 H9 C11 #12 C12 5 37 37 0 120.219 -0.352 0.005 -0.001 0.279 C7 C12 #13 C11 37 37 37 0 118.809 -1.168 0.044 0.053 -0.411 C11 C12 #13 C7 37 37 37 0 118.809 -1.168 0.032 0.038 -0.411 C7 C12 #13 C13 37 37 1 0 124.583 4.164 0.044 0.142 0.311 C13 C12 #13 C7 1 37 37 0 124.583 4.164 0.022 0.112 0.485 C11 C12 #13 C13 37 37 1 0 116.542 -3.877 0.032 -0.097 0.311 C13 C12 #13 C11 1 37 37 0 116.542 -3.877 0.022 -0.104 0.485 C12 C13 #14 H131 37 1 5 0 112.078 2.587 0.022 0.041 0.287 H131 C13 #14 C12 5 1 37 0 112.078 2.587 0.001 0.000 0.074 C12 C13 #14 H132 37 1 5 0 110.323 0.832 0.022 0.013 0.287 H132 C13 #14 C12 5 1 37 0 110.323 0.832 0.004 0.001 0.074 C12 C13 #14 H133 37 1 5 0 110.571 1.080 0.022 0.017 0.287 H133 C13 #14 C12 5 1 37 0 110.571 1.080 0.000 0.000 0.074 H131 C13 #14 H132 5 1 5 0 105.707 -3.129 0.001 -0.001 0.115 H132 C13 #14 H131 5 1 5 0 105.707 -3.129 0.004 -0.003 0.115 H131 C13 #14 H133 5 1 5 0 110.108 1.272 0.001 0.000 0.115 H133 C13 #14 H131 5 1 5 0 110.108 1.272 0.000 0.000 0.115 H132 C13 #14 H133 5 1 5 0 107.864 -0.972 0.004 -0.001 0.115 H133 C13 #14 H132 5 1 5 0 107.864 -0.972 0.000 0.000 0.115 C8 C14 #15 H141 37 1 5 0 111.023 1.532 0.022 0.024 0.287 H141 C14 #15 C8 5 1 37 0 111.023 1.532 0.002 0.000 0.074 C8 C14 #15 H142 37 1 5 0 111.230 1.739 0.022 0.028 0.287 H142 C14 #15 C8 5 1 37 0 111.230 1.739 0.003 0.001 0.074 C8 C14 #15 H143 37 1 5 0 110.444 0.953 0.022 0.015 0.287 H143 C14 #15 C8 5 1 37 0 110.444 0.953 0.001 0.000 0.074 H141 C14 #15 H142 5 1 5 0 106.286 -2.550 0.002 -0.001 0.115 H142 C14 #15 H141 5 1 5 0 106.286 -2.550 0.003 -0.002 0.115 H141 C14 #15 H143 5 1 5 0 110.249 1.413 0.002 0.001 0.115 H143 C14 #15 H141 5 1 5 0 110.249 1.413 0.001 0.000 0.115 H142 C14 #15 H143 5 1 5 0 107.472 -1.364 0.003 -0.001 0.115 H143 C14 #15 H142 5 1 5 0 107.472 -1.364 0.001 0.000 0.115 S1 C15 #16 H151 15 1 5 0 109.036 -0.573 -0.001 0.001 0.255 H151 C15 #16 S1 5 1 15 0 109.036 -0.573 0.001 0.000 0.018 S1 C15 #16 H152 15 1 5 0 110.913 1.304 -0.001 -0.001 0.255 H152 C15 #16 S1 5 1 15 0 110.913 1.304 0.001 0.000 0.018 S1 C15 #16 H153 15 1 5 0 110.891 1.282 -0.001 -0.001 0.255 H153 C15 #16 S1 5 1 15 0 110.891 1.282 0.001 0.000 0.018 H151 C15 #16 H152 5 1 5 0 108.145 -0.691 0.001 0.000 0.115 H152 C15 #16 H151 5 1 5 0 108.145 -0.691 0.001 0.000 0.115 H151 C15 #16 H153 5 1 5 0 108.171 -0.665 0.001 0.000 0.115 H153 C15 #16 H151 5 1 5 0 108.171 -0.665 0.001 0.000 0.115 H152 C15 #16 H153 5 1 5 0 109.599 0.763 0.001 0.000 0.115 H153 C15 #16 H152 5 1 5 0 109.599 0.763 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9263 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C5 C7 #8 65 39 63 37 -1.641 0.001 0.020 N2 N1 C7 C5 #6 65 39 37 63 1.820 0.001 0.020 C5 N1 C7 N2 #3 63 39 37 65 -2.006 0.002 0.020 S1 C3 N2 N4 #5 15 64 65 66 1.678 0.002 0.040 S1 C3 N4 N2 #3 15 64 66 65 -1.651 0.002 0.040 N2 C3 N4 S1 #1 65 64 66 15 1.561 0.002 0.040 N1 C5 N4 N6 #7 39 63 66 40 -3.370 0.012 0.050 N1 C5 N6 N4 #5 39 63 40 66 3.889 0.017 0.050 N4 C5 N6 N1 #2 66 63 40 39 -3.887 0.017 0.050 C5 N6 H61 H62 #30 63 40 28 28 -36.595 -0.206 -0.007 C5 N6 H62 H61 #29 63 40 28 28 38.164 -0.224 -0.007 H61 N6 H62 C5 #6 28 40 28 63 -35.895 -0.198 -0.007 N1 C7 C8 C12 #13 39 37 37 37 -0.451 0.000 0.035 N1 C7 C12 C8 #9 39 37 37 37 0.456 0.000 0.035 C8 C7 C12 N1 #2 37 37 37 39 -0.454 0.000 0.035 C7 C8 C9 C14 #15 37 37 37 1 -0.951 0.001 0.040 C7 C8 C14 C9 #10 37 37 1 37 1.000 0.001 0.040 C9 C8 C14 C7 #8 37 37 1 37 -0.938 0.001 0.040 C8 C9 C10 H11 #19 37 37 37 5 -0.677 0.000 0.015 C8 C9 H11 C10 #11 37 37 5 37 0.673 0.000 0.015 C10 C9 H11 C8 #9 37 37 5 37 -0.662 0.000 0.015 C9 C10 C11 H10 #18 37 37 37 5 0.930 0.000 0.015 C9 C10 H10 C11 #12 37 37 5 37 -0.930 0.000 0.015 C11 C10 H10 C9 #10 37 37 5 37 0.931 0.000 0.015 C10 C11 C12 H9 #17 37 37 37 5 1.825 0.001 0.015 C10 C11 H9 C12 #13 37 37 5 37 -1.781 0.001 0.015 C12 C11 H9 C10 #11 37 37 5 37 1.808 0.001 0.015 C7 C12 C11 C13 #14 37 37 37 1 -2.532 0.006 0.040 C7 C12 C13 C11 #12 37 37 1 37 2.695 0.006 0.040 C11 C12 C13 C7 #8 37 37 1 37 -2.480 0.005 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5449 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C3 #4 N2 #3 N1 15 64 65 39 0 178.068 0.008 0.000 7.000 0.000 S1 C3 #4 N4 #5 C5 15 64 66 63 0 178.790 0.003 0.000 7.000 0.000 N1 N2 #3 C3 #4 N4 39 65 64 66 0 -3.792 0.031 0.000 7.000 0.000 N1 C5 #6 N4 #5 C3 39 63 66 64 0 2.859 0.017 0.000 7.000 0.000 N1 C5 #6 N6 #7 H61 39 63 40 28 0 -162.090 0.340 0.000 3.600 0.000 N1 C5 #6 N6 #7 H62 39 63 40 28 0 -24.941 0.640 0.000 3.600 0.000 N1 C7 #8 C8 #9 C9 39 37 37 37 0 -178.690 0.004 0.000 7.000 0.000 N1 C7 #8 C8 #9 C14 39 37 37 1 0 0.167 0.000 0.000 7.000 0.000 N1 C7 #8 C12 #13 C11 39 37 37 37 0 176.903 0.020 0.000 7.000 0.000 N1 C7 #8 C12 #13 C13 39 37 37 1 0 -6.172 0.081 0.000 7.000 0.000 N2 N1 #2 C5 #6 N4 65 39 63 66 0 -5.411 0.036 0.000 4.000 0.000 N2 N1 #2 C5 #6 N6 65 39 63 40 0 170.463 0.110 0.000 4.000 0.000 N2 N1 #2 C7 #8 C8 65 39 37 37 1 -45.630 3.066 0.000 6.000 0.000 N2 N1 #2 C7 #8 C12 65 39 37 37 1 133.847 3.121 0.000 6.000 0.000 N2 C3 #4 S1 #1 C15 65 64 15 1 0 -5.098 0.011 0.000 1.423 0.000 N2 C3 #4 N4 #5 C5 65 64 66 63 0 0.620 0.001 0.000 7.000 0.000 C3 S1 #1 C15 #16 H151 64 15 1 5 0 -179.057 0.000 0.000 0.000 0.400 C3 S1 #1 C15 #16 H152 64 15 1 5 0 61.962 0.001 0.000 0.000 0.400 C3 S1 #1 C15 #16 H153 64 15 1 5 0 -60.057 0.000 0.000 0.000 0.400 C3 N2 #3 N1 #2 C5 64 65 39 63 0 5.301 0.034 0.000 4.000 0.000 C3 N2 #3 N1 #2 C7 64 65 39 37 0 -176.625 0.014 0.000 4.000 0.000 C3 N4 #5 C5 #6 N6 64 66 63 40 0 -173.017 0.103 0.000 7.000 0.000 N4 C3 #4 S1 #1 C15 66 64 15 1 0 176.869 0.004 0.000 1.423 0.000 N4 C5 #6 N1 #2 C7 66 63 39 37 0 176.711 0.013 0.000 4.000 0.000 N4 C5 #6 N6 #7 H61 66 63 40 28 0 13.151 0.186 0.000 3.600 0.000 N4 C5 #6 N6 #7 H62 66 63 40 28 0 150.299 0.884 0.000 3.600 0.000 C5 N1 #2 C7 #8 C8 63 39 37 37 1 132.016 3.312 0.000 6.000 0.000 C5 N1 #2 C7 #8 C12 63 39 37 37 1 -48.508 3.366 0.000 6.000 0.000 N6 C5 #6 N1 #2 C7 40 63 39 37 0 -7.415 0.067 0.000 4.000 0.000 C7 C8 #9 C9 #10 C10 37 37 37 37 0 0.844 0.002 0.000 7.000 0.000 C7 C8 #9 C9 #10 H11 37 37 37 5 0 -179.941 0.000 0.000 7.000 0.000 C7 C8 #9 C14 #15 H141 37 37 1 5 0 -46.386 -0.173 0.000 -0.420 0.391 C7 C8 #9 C14 #15 H142 37 37 1 5 0 -164.524 0.031 0.000 -0.420 0.391 C7 C8 #9 C14 #15 H143 37 37 1 5 0 76.228 -0.330 0.000 -0.420 0.391 C7 C12 #13 C11 #12 C10 37 37 37 37 0 2.825 0.017 0.000 7.000 0.000 C7 C12 #13 C11 #12 H9 37 37 37 5 0 -179.287 0.001 0.000 7.000 0.000 C7 C12 #13 C13 #14 H131 37 37 1 5 0 -27.090 0.138 0.000 -0.420 0.391 C7 C12 #13 C13 #14 H132 37 37 1 5 0 -144.590 0.109 0.000 -0.420 0.391 C7 C12 #13 C13 #14 H133 37 37 1 5 0 96.175 -0.158 0.000 -0.420 0.391 C8 C7 #8 C12 #13 C11 37 37 37 37 0 -3.624 0.028 0.000 7.000 0.000 C8 C7 #8 C12 #13 C13 37 37 37 1 0 173.300 0.095 0.000 7.000 0.000 C8 C9 #10 C10 #11 C11 37 37 37 37 0 -1.676 0.006 0.000 7.000 0.000 C8 C9 #10 C10 #11 H10 37 37 37 5 0 179.398 0.001 0.000 7.000 0.000 C9 C8 #9 C7 #8 C12 37 37 37 37 0 1.831 0.007 0.000 7.000 0.000 C9 C8 #9 C14 #15 H141 37 37 1 5 0 132.487 0.122 0.000 -0.420 0.391 C9 C8 #9 C14 #15 H142 37 37 1 5 0 14.349 0.313 0.000 -0.420 0.391 C9 C8 #9 C14 #15 H143 37 37 1 5 0 -104.898 -0.059 0.000 -0.420 0.391 C9 C10 #11 C11 #12 C12 37 37 37 37 0 -0.197 0.000 0.000 7.000 0.000 C9 C10 #11 C11 #12 H9 37 37 37 5 0 -178.117 0.008 0.000 7.000 0.000 C10 C9 #10 C8 #9 C14 37 37 37 1 0 -178.085 0.008 0.000 7.000 0.000 C10 C11 #12 C12 #13 C13 37 37 37 1 0 -174.345 0.068 0.000 7.000 0.000 C11 C10 #11 C9 #10 H11 37 37 37 5 0 179.096 0.002 0.000 7.000 0.000 C11 C12 #13 C13 #14 H131 37 37 1 5 0 149.898 0.091 0.000 -0.420 0.391 C11 C12 #13 C13 #14 H132 37 37 1 5 0 32.398 0.050 0.000 -0.420 0.391 C11 C12 #13 C13 #14 H133 37 37 1 5 0 -86.838 -0.255 0.000 -0.420 0.391 C12 C7 #8 C8 #9 C14 37 37 37 1 0 -179.312 0.001 0.000 7.000 0.000 C12 C11 #12 C10 #11 H10 37 37 37 5 0 178.729 0.003 0.000 7.000 0.000 C13 C12 #13 C11 #12 H9 1 37 37 5 0 3.543 0.027 0.000 7.000 0.000 C14 C8 #9 C9 #10 H11 1 37 37 5 0 1.131 0.003 0.000 7.000 0.000 H9 C11 #12 C10 #11 H10 5 37 37 5 0 0.809 0.001 0.000 7.000 0.000 H10 C10 #11 C9 #10 H11 5 37 37 5 0 0.170 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 15.6313 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 33.813 26.266 58.481 -32.215 -7.265 14.812 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #2 S1 #1 3.791 -0.043 0.474 -0.517 -10.950 4.198 0.133 C5 #6 S1 #1 3.777 0.030 0.639 -0.609 -5.017 4.286 0.134 N6 #7 S1 #1 5.030 -0.064 0.011 -0.075 16.470 4.162 0.130 N6 #7 N2 #3 3.539 -0.032 0.235 -0.267 43.358 3.890 0.072 N6 #7 C3 #4 3.416 0.136 0.550 -0.414 -36.268 4.055 0.068 C7 #8 S1 #1 5.090 -0.072 0.014 -0.086 0.423 4.286 0.134 C7 #8 C3 #4 3.464 0.218 0.687 -0.469 -0.931 4.193 0.068 C7 #8 N4 #5 3.596 -0.027 0.207 -0.234 0.888 3.955 0.063 C7 #8 N6 #7 3.083 0.882 1.684 -0.802 1.616 4.055 0.068 C8 #9 N2 #3 2.978 1.381 2.381 -1.000 8.342 4.055 0.068 C8 #9 C3 #4 4.198 -0.068 0.067 -0.135 -6.405 4.193 0.068 C8 #9 C5 #6 3.676 0.026 0.345 -0.319 -2.594 4.193 0.068 C8 #9 N6 #7 4.233 -0.063 0.039 -0.103 9.836 4.055 0.068 C9 #10 N1 #2 3.731 -0.032 0.221 -0.253 -5.855 4.095 0.069 C9 #10 N2 #3 4.339 -0.059 0.028 -0.087 8.021 4.055 0.068 C10 #11 N1 #2 4.231 -0.066 0.045 -0.111 -6.895 4.095 0.069 C10 #11 C7 #8 2.808 3.779 5.576 -1.797 0.301 4.193 0.068 C11 #12 N1 #2 3.738 -0.034 0.216 -0.250 -5.844 4.095 0.069 C11 #12 C5 #6 4.518 -0.057 0.026 -0.083 -2.950 4.193 0.068 C11 #12 N6 #7 4.472 -0.052 0.019 -0.071 9.738 4.055 0.068 C11 #12 C8 #9 2.809 3.771 5.565 -1.794 1.875 4.193 0.068 C12 #13 N2 #3 3.595 0.005 0.303 -0.298 6.931 4.055 0.068 C12 #13 C3 #4 4.467 -0.060 0.030 -0.089 -6.023 4.193 0.068 C12 #13 N4 #5 4.344 -0.049 0.019 -0.068 6.130 3.955 0.063 C12 #13 C5 #6 3.175 0.928 1.749 -0.821 -2.997 4.193 0.068 C12 #13 N6 #7 3.277 0.337 0.879 -0.541 12.661 4.055 0.068 C12 #13 C9 #10 2.811 3.742 5.527 -1.785 1.874 4.193 0.068 C13 #14 N1 #2 2.999 0.961 1.809 -0.848 6.947 3.961 0.070 C13 #14 N2 #3 4.111 -0.064 0.037 -0.101 -8.094 3.914 0.070 C13 #14 C3 #4 4.631 -0.045 0.013 -0.057 5.813 4.075 0.067 C13 #14 N4 #5 4.236 -0.049 0.016 -0.065 -6.285 3.795 0.067 C13 #14 C5 #6 3.185 0.579 1.237 -0.658 3.985 4.075 0.067 C13 #14 N6 #7 3.078 0.552 1.216 -0.664 -13.468 3.914 0.070 C13 #14 C8 #9 3.872 -0.059 0.127 -0.186 -1.308 4.075 0.067 C13 #14 C9 #10 4.312 -0.060 0.032 -0.092 -1.638 4.075 0.067 C13 #14 C10 #11 3.777 -0.046 0.173 -0.218 -1.401 4.075 0.067 C14 #15 N1 #2 2.952 1.180 2.117 -0.937 7.054 3.961 0.070 C14 #15 N2 #3 2.901 1.267 2.238 -0.970 -11.413 3.914 0.070 C14 #15 C3 #4 4.054 -0.067 0.071 -0.138 6.631 4.075 0.067 C14 #15 C5 #6 4.117 -0.066 0.058 -0.124 3.093 4.075 0.067 C14 #15 C10 #11 3.786 -0.047 0.168 -0.215 -1.398 4.075 0.067 C14 #15 C11 #12 4.315 -0.060 0.032 -0.091 -1.638 4.075 0.067 C14 #15 C12 #13 3.868 -0.058 0.129 -0.187 -1.309 4.075 0.067 C15 #16 N1 #2 4.249 -0.060 0.028 -0.088 10.529 3.961 0.070 C15 #16 N2 #3 2.904 1.249 2.212 -0.963 -13.704 3.914 0.070 C15 #16 N4 #5 4.063 -0.058 0.028 -0.086 -7.874 3.795 0.067 H9 #17 C7 #8 3.423 -0.008 0.088 -0.096 -0.247 3.793 0.025 H9 #17 C8 #9 3.898 -0.024 0.017 -0.041 -1.811 3.793 0.025 H9 #17 C9 #10 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H9 #17 C13 #14 2.660 0.527 0.924 -0.397 1.978 3.599 0.028 H10 #18 C7 #8 3.895 -0.024 0.017 -0.041 -0.290 3.793 0.025 H10 #18 C8 #9 3.416 -0.007 0.091 -0.097 -1.547 3.793 0.025 H10 #18 C12 #13 3.418 -0.007 0.090 -0.097 -1.546 3.793 0.025 H10 #18 H9 #17 2.458 0.067 0.214 -0.148 2.235 2.970 0.022 H11 #19 C7 #8 3.426 -0.008 0.088 -0.095 -0.247 3.793 0.025 H11 #19 C11 #12 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H11 #19 C12 #13 3.899 -0.024 0.017 -0.041 -1.810 3.793 0.025 H11 #19 C14 #15 2.679 0.482 0.861 -0.379 1.964 3.599 0.028 H11 #19 H10 #18 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H131 #20 N1 #2 2.701 0.495 0.882 -0.386 0.000 3.633 0.028 H131 #20 N2 #3 3.590 -0.030 0.027 -0.057 0.000 3.563 0.030 H131 #20 C3 #4 3.922 -0.024 0.016 -0.039 0.000 3.793 0.025 H131 #20 N4 #5 3.572 -0.030 0.016 -0.046 0.000 3.368 0.034 H131 #20 C5 #6 2.777 0.519 0.888 -0.369 0.000 3.793 0.025 H131 #20 N6 #7 2.989 0.066 0.253 -0.186 0.000 3.563 0.030 H131 #20 C7 #8 2.775 0.523 0.894 -0.371 0.000 3.793 0.025 H131 #20 C11 #12 3.362 0.002 0.110 -0.108 0.000 3.793 0.025 H132 #21 C7 #8 3.410 -0.006 0.093 -0.098 0.000 3.793 0.025 H132 #21 C10 #11 3.954 -0.023 0.014 -0.037 0.000 3.793 0.025 H132 #21 C11 #12 2.606 1.059 1.613 -0.554 0.000 3.793 0.025 H132 #21 H9 #17 2.399 0.108 0.281 -0.173 0.000 2.970 0.022 H133 #22 N1 #2 3.432 -0.024 0.058 -0.082 0.000 3.633 0.028 H133 #22 C5 #6 3.228 0.037 0.178 -0.140 0.000 3.793 0.025 H133 #22 N6 #7 2.661 0.489 0.882 -0.393 0.000 3.563 0.030 H133 #22 C7 #8 3.153 0.069 0.232 -0.163 0.000 3.793 0.025 H133 #22 C11 #12 2.973 0.204 0.442 -0.238 0.000 3.793 0.025 H133 #22 H9 #17 3.015 -0.021 0.018 -0.039 0.000 2.970 0.022 H141 #23 N1 #2 2.784 0.330 0.648 -0.318 0.000 3.633 0.028 H141 #23 N2 #3 2.734 0.340 0.671 -0.331 0.000 3.563 0.030 H141 #23 C3 #4 3.619 -0.022 0.045 -0.067 0.000 3.793 0.025 H141 #23 C5 #6 3.663 -0.023 0.038 -0.062 0.000 3.793 0.025 H141 #23 C7 #8 2.828 0.414 0.743 -0.329 0.000 3.793 0.025 H141 #23 C9 #10 3.288 0.018 0.143 -0.125 0.000 3.793 0.025 H142 #24 C7 #8 3.465 -0.012 0.076 -0.089 0.000 3.793 0.025 H142 #24 C9 #10 2.577 1.187 1.781 -0.594 0.000 3.793 0.025 H142 #24 C10 #11 3.960 -0.023 0.014 -0.037 0.000 3.793 0.025 H142 #24 H11 #19 2.312 0.199 0.418 -0.219 0.000 2.970 0.022 H143 #25 N1 #2 3.160 0.018 0.159 -0.141 0.000 3.633 0.028 H143 #25 N2 #3 2.668 0.474 0.861 -0.387 0.000 3.563 0.030 H143 #25 C3 #4 3.853 -0.024 0.020 -0.044 0.000 3.793 0.025 H143 #25 C7 #8 3.006 0.171 0.393 -0.222 0.000 3.793 0.025 H143 #25 C9 #10 3.115 0.090 0.266 -0.177 0.000 3.793 0.025 H151 #26 C3 #4 3.717 -0.024 0.032 -0.056 0.000 3.793 0.025 H152 #27 N2 #3 2.803 0.233 0.515 -0.282 0.000 3.563 0.030 H152 #27 C3 #4 2.963 0.214 0.458 -0.243 0.000 3.793 0.025 H153 #28 N2 #3 2.838 0.191 0.451 -0.260 0.000 3.563 0.030 H153 #28 C3 #4 2.946 0.235 0.488 -0.253 0.000 3.793 0.025 H61 #29 N1 #2 3.292 -0.034 0.035 -0.069 17.665 3.299 0.034 H61 #29 N4 #5 2.545 -0.018 0.014 -0.032 -21.698 2.494 0.018 H62 #30 N1 #2 2.694 0.138 0.391 -0.253 21.511 3.299 0.034 H62 #30 C7 #8 2.887 0.052 0.234 -0.182 -1.040 3.403 0.031 H62 #30 C12 #13 2.976 0.014 0.164 -0.150 -6.299 3.403 0.031 H62 #30 C13 #14 3.066 -0.026 0.076 -0.102 6.117 3.276 0.033 H62 #30 H133 #22 2.552 -0.011 0.065 -0.076 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,2-BIS(DIMETHYLAMINO)-DITHIOACETATE 981051414 New Structure Name/Conformational Index: FORTAH ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S2CM S2 #2 S2CM C2 #3 CS2M C1 #4 CR N1 #5 NR C3 #6 CR C4 #7 CR N2 #8 NR C5 #9 CR C6 #10 CR H31 #11 HC H32 #12 HC H33 #13 HC H41 #14 HC H42 #15 HC H43 #16 HC H51 #17 HC H52 #18 HC H53 #19 HC H61 #20 HC H62 #21 HC H63 #22 HC H2 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 S2 #2 72 C2 #3 41 C1 #4 1 N1 #5 8 C3 #6 1 C4 #7 1 N2 #8 8 C5 #9 1 C6 #10 1 H31 #11 5 H32 #12 5 H33 #13 5 H41 #14 5 H42 #15 5 H43 #16 5 H51 #17 5 H52 #18 5 H53 #19 5 H61 #20 5 H62 #21 5 H63 #22 5 H2 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -0.500 S2 #2 -0.500 C2 #3 0.000 C1 #4 0.000 N1 #5 0.000 C3 #6 0.000 C4 #7 0.000 N2 #8 0.000 C5 #9 0.000 C6 #10 0.000 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 H41 #14 0.000 H42 #15 0.000 H43 #16 0.000 H51 #17 0.000 H52 #18 0.000 H53 #19 0.000 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H2 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.750 S2 #2 -0.750 C2 #3 0.606 C1 #4 0.434 N1 #5 -0.810 C3 #6 0.270 C4 #7 0.270 N2 #8 -0.810 C5 #9 0.270 C6 #10 0.270 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 H41 #14 0.000 H42 #15 0.000 H43 #16 0.000 H51 #17 0.000 H52 #18 0.000 H53 #19 0.000 H61 #20 0.000 H62 #21 0.000 H63 #22 0.000 H2 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 87.87464 Bond Stretching 5.51513 Angle Bending 11.54784 Out-of-Plane Bending 0.02975 Stretch-Bend 3.19380 Bond Torsion Rotatable Bonds 1.44378 Ring Bonds 0.00000 Total Torsion 1.44378 Nonbonded vdW Repulsion 54.93776 vdW Attraction -30.22273 Net vdW 24.71503 Electrostatic 41.42931 RMS gradient = 2.05E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #3 72 41 0 1.713 1.678 0.035 0.361 4.519 S2 #2 C2 #3 72 41 0 1.721 1.678 0.043 0.563 4.519 C2 #3 C1 #4 41 1 0 1.626 1.510 0.116 2.971 3.830 C1 #4 N1 #5 1 8 0 1.492 1.451 0.041 0.569 5.084 C1 #4 N2 #8 1 8 0 1.498 1.451 0.047 0.747 5.084 C1 #4 H2 #23 1 5 0 1.101 1.093 0.008 0.020 4.766 N1 #5 C3 #6 8 1 0 1.460 1.451 0.009 0.029 5.084 N1 #5 C4 #7 8 1 0 1.459 1.451 0.008 0.021 5.084 C3 #6 H31 #11 1 5 0 1.096 1.093 0.003 0.002 4.766 C3 #6 H32 #12 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #6 H33 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #7 H41 #14 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #7 H42 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #7 H43 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 N2 #8 C5 #9 8 1 0 1.469 1.451 0.018 0.114 5.084 N2 #8 C6 #10 8 1 0 1.467 1.451 0.016 0.088 5.084 C5 #9 H51 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #9 H52 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #9 H53 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #10 H61 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #10 H62 #21 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #10 H63 #22 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 5.5151 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 C2 #3 S2 72 41 72 0 122.558 130.128 -7.570 1.206 0.912 S1 C2 #3 C1 72 41 1 0 122.163 114.936 7.227 1.113 1.024 S2 C2 #3 C1 72 41 1 0 115.254 114.936 0.318 0.002 1.024 C2 C1 #4 N1 41 1 8 0 113.359 103.868 9.491 2.275 1.234 C2 C1 #4 N2 41 1 8 0 112.602 103.868 8.734 1.938 1.234 C2 C1 #4 H2 41 1 5 0 107.700 108.904 -1.204 0.017 0.525 N1 C1 #4 N2 8 1 8 0 111.347 110.856 0.491 0.006 1.203 N1 C1 #4 H2 8 1 5 0 105.603 110.297 -4.694 0.326 0.653 N2 C1 #4 H2 8 1 5 0 105.599 110.297 -4.698 0.326 0.653 C1 N1 #5 C3 1 8 1 0 112.134 107.018 5.116 0.603 1.090 C1 N1 #5 C4 1 8 1 0 115.536 107.018 8.518 1.631 1.090 C3 N1 #5 C4 1 8 1 0 110.570 107.018 3.552 0.294 1.090 N1 C3 #6 H31 8 1 5 0 111.097 110.297 0.800 0.009 0.653 N1 C3 #6 H32 8 1 5 0 110.072 110.297 -0.225 0.001 0.653 N1 C3 #6 H33 8 1 5 0 112.894 110.297 2.597 0.095 0.653 H31 C3 #6 H32 5 1 5 0 106.127 108.836 -2.709 0.085 0.516 H31 C3 #6 H33 5 1 5 0 108.786 108.836 -0.050 0.000 0.516 H32 C3 #6 H33 5 1 5 0 107.581 108.836 -1.255 0.018 0.516 N1 C4 #7 H41 8 1 5 0 109.125 110.297 -1.172 0.020 0.653 N1 C4 #7 H42 8 1 5 0 112.551 110.297 2.254 0.072 0.653 N1 C4 #7 H43 8 1 5 0 113.285 110.297 2.988 0.125 0.653 H41 C4 #7 H42 5 1 5 0 105.705 108.836 -3.131 0.113 0.516 H41 C4 #7 H43 5 1 5 0 106.583 108.836 -2.253 0.058 0.516 H42 C4 #7 H43 5 1 5 0 109.145 108.836 0.309 0.001 0.516 C1 N2 #8 C5 1 8 1 0 110.667 107.018 3.649 0.310 1.090 C1 N2 #8 C6 1 8 1 0 110.963 107.018 3.945 0.362 1.090 C5 N2 #8 C6 1 8 1 0 108.295 107.018 1.277 0.039 1.090 N2 C5 #9 H51 8 1 5 0 112.433 110.297 2.136 0.064 0.653 N2 C5 #9 H52 8 1 5 0 112.152 110.297 1.855 0.049 0.653 N2 C5 #9 H53 8 1 5 0 110.259 110.297 -0.038 0.000 0.653 H51 C5 #9 H52 5 1 5 0 108.395 108.836 -0.441 0.002 0.516 H51 C5 #9 H53 5 1 5 0 105.383 108.836 -3.453 0.138 0.516 H52 C5 #9 H53 5 1 5 0 107.900 108.836 -0.936 0.010 0.516 N2 C6 #10 H61 8 1 5 0 111.932 110.297 1.635 0.038 0.653 N2 C6 #10 H62 8 1 5 0 110.402 110.297 0.105 0.000 0.653 N2 C6 #10 H63 8 1 5 0 112.300 110.297 2.003 0.057 0.653 H61 C6 #10 H62 5 1 5 0 105.418 108.836 -3.418 0.135 0.516 H61 C6 #10 H63 5 1 5 0 108.511 108.836 -0.325 0.001 0.516 H62 C6 #10 H63 5 1 5 0 107.971 108.836 -0.865 0.009 0.516 TOTAL ANGLE STRAIN ENERGY = 11.5478 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 C2 #3 S2 72 41 72 0 122.558 -7.570 0.035 -0.328 0.500 S2 C2 #3 S1 72 41 72 0 122.558 -7.570 0.043 -0.413 0.500 S1 C2 #3 C1 72 41 1 0 122.163 7.227 0.035 0.313 0.500 C1 C2 #3 S1 1 41 72 0 122.163 7.227 0.116 0.633 0.300 S2 C2 #3 C1 72 41 1 0 115.254 0.318 0.043 0.017 0.500 C1 C2 #3 S2 1 41 72 0 115.254 0.318 0.116 0.028 0.300 C2 C1 #4 N1 41 1 8 0 113.359 9.491 0.116 0.831 0.300 N1 C1 #4 C2 8 1 41 0 113.359 9.491 0.041 0.294 0.300 C2 C1 #4 N2 41 1 8 0 112.602 8.734 0.116 0.764 0.300 N2 C1 #4 C2 8 1 41 0 112.602 8.734 0.047 0.312 0.300 C2 C1 #4 H2 41 1 5 0 107.700 -1.204 0.116 -0.041 0.118 H2 C1 #4 C2 5 1 41 0 107.700 -1.204 0.008 -0.002 0.093 N1 C1 #4 N2 8 1 8 0 111.347 0.491 0.041 0.015 0.300 N2 C1 #4 N1 8 1 8 0 111.347 0.491 0.047 0.018 0.300 N1 C1 #4 H2 8 1 5 0 105.603 -4.694 0.041 -0.173 0.358 H2 C1 #4 N1 5 1 8 0 105.603 -4.694 0.008 -0.002 0.027 N2 C1 #4 H2 8 1 5 0 105.599 -4.698 0.047 -0.200 0.358 H2 C1 #4 N2 5 1 8 0 105.599 -4.698 0.008 -0.002 0.027 C1 N1 #5 C3 1 8 1 0 112.134 5.116 0.041 0.165 0.312 C3 N1 #5 C1 1 8 1 0 112.134 5.116 0.009 0.036 0.312 C1 N1 #5 C4 1 8 1 0 115.536 8.518 0.041 0.274 0.312 C4 N1 #5 C1 1 8 1 0 115.536 8.518 0.008 0.051 0.312 C3 N1 #5 C4 1 8 1 0 110.570 3.552 0.009 0.025 0.312 C4 N1 #5 C3 1 8 1 0 110.570 3.552 0.008 0.021 0.312 N1 C3 #6 H31 8 1 5 0 111.097 0.800 0.009 0.007 0.358 H31 C3 #6 N1 5 1 8 0 111.097 0.800 0.003 0.000 0.027 N1 C3 #6 H32 8 1 5 0 110.072 -0.225 0.009 -0.002 0.358 H32 C3 #6 N1 5 1 8 0 110.072 -0.225 0.003 0.000 0.027 N1 C3 #6 H33 8 1 5 0 112.894 2.597 0.009 0.021 0.358 H33 C3 #6 N1 5 1 8 0 112.894 2.597 0.002 0.000 0.027 H31 C3 #6 H32 5 1 5 0 106.127 -2.709 0.003 -0.002 0.115 H32 C3 #6 H31 5 1 5 0 106.127 -2.709 0.003 -0.003 0.115 H31 C3 #6 H33 5 1 5 0 108.786 -0.050 0.003 0.000 0.115 H33 C3 #6 H31 5 1 5 0 108.786 -0.050 0.002 0.000 0.115 H32 C3 #6 H33 5 1 5 0 107.581 -1.255 0.003 -0.001 0.115 H33 C3 #6 H32 5 1 5 0 107.581 -1.255 0.002 -0.001 0.115 N1 C4 #7 H41 8 1 5 0 109.125 -1.172 0.008 -0.008 0.358 H41 C4 #7 N1 5 1 8 0 109.125 -1.172 0.004 0.000 0.027 N1 C4 #7 H42 8 1 5 0 112.551 2.254 0.008 0.015 0.358 H42 C4 #7 N1 5 1 8 0 112.551 2.254 0.002 0.000 0.027 N1 C4 #7 H43 8 1 5 0 113.285 2.988 0.008 0.020 0.358 H43 C4 #7 N1 5 1 8 0 113.285 2.988 0.001 0.000 0.027 H41 C4 #7 H42 5 1 5 0 105.705 -3.131 0.004 -0.003 0.115 H42 C4 #7 H41 5 1 5 0 105.705 -3.131 0.002 -0.002 0.115 H41 C4 #7 H43 5 1 5 0 106.583 -2.253 0.004 -0.002 0.115 H43 C4 #7 H41 5 1 5 0 106.583 -2.253 0.001 0.000 0.115 H42 C4 #7 H43 5 1 5 0 109.145 0.309 0.002 0.000 0.115 H43 C4 #7 H42 5 1 5 0 109.145 0.309 0.001 0.000 0.115 C1 N2 #8 C5 1 8 1 0 110.667 3.649 0.047 0.135 0.312 C5 N2 #8 C1 1 8 1 0 110.667 3.649 0.018 0.051 0.312 C1 N2 #8 C6 1 8 1 0 110.963 3.945 0.047 0.146 0.312 C6 N2 #8 C1 1 8 1 0 110.963 3.945 0.016 0.049 0.312 C5 N2 #8 C6 1 8 1 0 108.295 1.277 0.018 0.018 0.312 C6 N2 #8 C5 1 8 1 0 108.295 1.277 0.016 0.016 0.312 N2 C5 #9 H51 8 1 5 0 112.433 2.136 0.018 0.035 0.358 H51 C5 #9 N2 5 1 8 0 112.433 2.136 0.000 0.000 0.027 N2 C5 #9 H52 8 1 5 0 112.152 1.855 0.018 0.030 0.358 H52 C5 #9 N2 5 1 8 0 112.152 1.855 0.003 0.000 0.027 N2 C5 #9 H53 8 1 5 0 110.259 -0.038 0.018 -0.001 0.358 H53 C5 #9 N2 5 1 8 0 110.259 -0.038 0.004 0.000 0.027 H51 C5 #9 H52 5 1 5 0 108.395 -0.441 0.000 0.000 0.115 H52 C5 #9 H51 5 1 5 0 108.395 -0.441 0.003 0.000 0.115 H51 C5 #9 H53 5 1 5 0 105.383 -3.453 0.000 0.000 0.115 H53 C5 #9 H51 5 1 5 0 105.383 -3.453 0.004 -0.004 0.115 H52 C5 #9 H53 5 1 5 0 107.900 -0.936 0.003 -0.001 0.115 H53 C5 #9 H52 5 1 5 0 107.900 -0.936 0.004 -0.001 0.115 N2 C6 #10 H61 8 1 5 0 111.932 1.635 0.016 0.023 0.358 H61 C6 #10 N2 5 1 8 0 111.932 1.635 0.002 0.000 0.027 N2 C6 #10 H62 8 1 5 0 110.402 0.105 0.016 0.001 0.358 H62 C6 #10 N2 5 1 8 0 110.402 0.105 0.004 0.000 0.027 N2 C6 #10 H63 8 1 5 0 112.300 2.003 0.016 0.028 0.358 H63 C6 #10 N2 5 1 8 0 112.300 2.003 0.003 0.000 0.027 H61 C6 #10 H62 5 1 5 0 105.418 -3.418 0.002 -0.002 0.115 H62 C6 #10 H61 5 1 5 0 105.418 -3.418 0.004 -0.004 0.115 H61 C6 #10 H63 5 1 5 0 108.511 -0.325 0.002 0.000 0.115 H63 C6 #10 H61 5 1 5 0 108.511 -0.325 0.003 0.000 0.115 H62 C6 #10 H63 5 1 5 0 107.971 -0.865 0.004 -0.001 0.115 H63 C6 #10 H62 5 1 5 0 107.971 -0.865 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 3.1938 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 S2 C1 #4 72 41 72 1 -1.624 0.010 0.180 S1 C2 C1 S2 #2 72 41 1 72 1.617 0.010 0.180 S2 C2 C1 S1 #1 72 41 1 72 -1.513 0.009 0.180 C1 N1 C3 C4 #7 1 8 1 1 45.374 0.000 0.000 C1 N1 C4 C3 #6 1 8 1 1 -46.939 0.000 0.000 C3 N1 C4 C1 #4 1 8 1 1 44.761 0.000 0.000 C1 N2 C5 C6 #10 1 8 1 1 53.770 0.000 0.000 C1 N2 C6 C5 #9 1 8 1 1 -53.924 0.000 0.000 C5 N2 C6 C1 #4 1 8 1 1 52.648 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0297 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #3 C1 #4 N1 72 41 1 8 0 75.210 0.561 0.000 0.600 0.000 S1 C2 #3 C1 #4 N2 72 41 1 8 0 -52.329 0.376 0.000 0.600 0.000 S1 C2 #3 C1 #4 H2 72 41 1 5 0 -168.343 0.026 0.000 0.632 0.000 S2 C2 #3 C1 #4 N1 72 41 1 8 0 -106.578 0.551 0.000 0.600 0.000 S2 C2 #3 C1 #4 N2 72 41 1 8 0 125.884 0.394 0.000 0.600 0.000 S2 C2 #3 C1 #4 H2 72 41 1 5 0 9.870 0.019 0.000 0.632 0.000 C2 C1 #4 N1 #5 C3 41 1 8 1 0 62.814 -0.235 0.000 -0.300 0.500 C2 C1 #4 N1 #5 C4 41 1 8 1 0 -65.116 -0.238 0.000 -0.300 0.500 C2 C1 #4 N2 #8 C5 41 1 8 1 0 -57.092 -0.209 0.000 -0.300 0.500 C2 C1 #4 N2 #8 C6 41 1 8 1 0 -177.343 0.002 0.000 -0.300 0.500 C1 N1 #5 C3 #6 H31 1 8 1 5 0 52.726 0.092 0.393 -0.385 0.562 C1 N1 #5 C3 #6 H32 1 8 1 5 0 169.981 0.029 0.393 -0.385 0.562 C1 N1 #5 C3 #6 H33 1 8 1 5 0 -69.795 -0.039 0.393 -0.385 0.562 C1 N1 #5 C4 #7 H41 1 8 1 5 0 -163.764 0.073 0.393 -0.385 0.562 C1 N1 #5 C4 #7 H42 1 8 1 5 0 -46.749 0.192 0.393 -0.385 0.562 C1 N1 #5 C4 #7 H43 1 8 1 5 0 77.675 -0.017 0.393 -0.385 0.562 C1 N2 #8 C5 #9 H51 1 8 1 5 0 64.313 -0.024 0.393 -0.385 0.562 C1 N2 #8 C5 #9 H52 1 8 1 5 0 -58.144 0.024 0.393 -0.385 0.562 C1 N2 #8 C5 #9 H53 1 8 1 5 0 -178.409 0.001 0.393 -0.385 0.562 C1 N2 #8 C6 #10 H61 1 8 1 5 0 -64.985 -0.027 0.393 -0.385 0.562 C1 N2 #8 C6 #10 H62 1 8 1 5 0 177.916 0.001 0.393 -0.385 0.562 C1 N2 #8 C6 #10 H63 1 8 1 5 0 57.363 0.032 0.393 -0.385 0.562 N1 C1 #4 N2 #8 C5 8 1 8 1 0 174.313 0.008 0.000 -0.300 0.500 N1 C1 #4 N2 #8 C6 8 1 8 1 0 54.062 -0.185 0.000 -0.300 0.500 C3 N1 #5 C1 #4 N2 1 8 1 8 0 -168.996 0.029 0.000 -0.300 0.500 C3 N1 #5 C1 #4 H2 1 8 1 5 0 -54.860 0.062 0.393 -0.385 0.562 C3 N1 #5 C4 #7 H41 1 8 1 5 0 67.532 -0.036 0.393 -0.385 0.562 C3 N1 #5 C4 #7 H42 1 8 1 5 0 -175.453 0.006 0.393 -0.385 0.562 C3 N1 #5 C4 #7 H43 1 8 1 5 0 -51.029 0.118 0.393 -0.385 0.562 C4 N1 #5 C1 #4 N2 1 8 1 8 0 63.074 -0.235 0.000 -0.300 0.500 C4 N1 #5 C1 #4 H2 1 8 1 5 0 177.209 0.002 0.393 -0.385 0.562 C4 N1 #5 C3 #6 H31 1 8 1 5 0 -176.754 0.003 0.393 -0.385 0.562 C4 N1 #5 C3 #6 H32 1 8 1 5 0 -59.499 0.011 0.393 -0.385 0.562 C4 N1 #5 C3 #6 H33 1 8 1 5 0 60.725 0.000 0.393 -0.385 0.562 C5 N2 #8 C1 #4 H2 1 8 1 5 0 60.175 0.004 0.393 -0.385 0.562 C5 N2 #8 C6 #10 H61 1 8 1 5 0 173.364 0.013 0.393 -0.385 0.562 C5 N2 #8 C6 #10 H62 1 8 1 5 0 56.265 0.045 0.393 -0.385 0.562 C5 N2 #8 C6 #10 H63 1 8 1 5 0 -64.288 -0.024 0.393 -0.385 0.562 C6 N2 #8 C1 #4 H2 1 8 1 5 0 -60.076 0.005 0.393 -0.385 0.562 C6 N2 #8 C5 #9 H51 1 8 1 5 0 -173.854 0.011 0.393 -0.385 0.562 C6 N2 #8 C5 #9 H52 1 8 1 5 0 63.688 -0.021 0.393 -0.385 0.562 C6 N2 #8 C5 #9 H53 1 8 1 5 0 -56.577 0.041 0.393 -0.385 0.562 TOTAL TORSION STRAIN ENERGY = 1.4438 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 67.588 24.715 54.938 -30.223 41.429 1.444 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #5 S1 #1 3.572 0.619 1.610 -0.991 41.776 4.421 0.124 N1 #5 S2 #2 3.773 0.171 0.867 -0.696 39.581 4.421 0.124 C3 #6 S1 #1 4.192 -0.106 0.211 -0.317 -15.851 4.393 0.117 C3 #6 S2 #2 3.665 0.299 1.058 -0.759 -18.100 4.393 0.117 C3 #6 C2 #3 3.071 0.664 1.369 -0.705 13.056 3.961 0.068 C4 #7 S1 #1 3.392 1.214 2.462 -1.248 -19.534 4.393 0.117 C4 #7 S2 #2 4.613 -0.107 0.062 -0.170 -14.420 4.393 0.117 C4 #7 C2 #3 3.155 0.434 1.026 -0.593 12.713 3.961 0.068 N2 #8 S1 #1 3.355 1.647 3.128 -1.481 44.429 4.421 0.124 N2 #8 S2 #2 3.935 -0.003 0.527 -0.530 37.967 4.421 0.124 N2 #8 C3 #6 3.765 -0.059 0.142 -0.202 -14.276 3.984 0.070 N2 #8 C4 #7 3.021 0.940 1.779 -0.839 -17.737 3.984 0.070 C5 #9 S1 #1 3.711 0.217 0.917 -0.700 -17.878 4.393 0.117 C5 #9 S2 #2 3.920 -0.009 0.481 -0.491 -16.937 4.393 0.117 C5 #9 C2 #3 2.980 1.014 1.870 -0.856 13.449 3.961 0.068 C5 #9 N1 #5 3.765 -0.059 0.143 -0.202 -14.277 3.984 0.070 C5 #9 C4 #7 4.402 -0.049 0.016 -0.065 5.438 3.938 0.068 C6 #10 S1 #1 4.758 -0.097 0.041 -0.138 -13.987 4.393 0.117 C6 #10 S2 #2 5.088 -0.072 0.017 -0.089 -13.088 4.393 0.117 C6 #10 C2 #3 3.905 -0.067 0.081 -0.149 10.303 3.961 0.068 C6 #10 N1 #5 2.856 1.891 3.091 -1.199 -18.741 3.984 0.070 C6 #10 C3 #6 4.138 -0.062 0.036 -0.098 5.780 3.938 0.068 C6 #10 C4 #7 3.486 0.007 0.307 -0.300 6.845 3.938 0.068 H31 #11 S2 #2 3.531 0.071 0.295 -0.225 0.000 4.182 0.037 H31 #11 C2 #3 3.363 -0.018 0.072 -0.091 0.000 3.633 0.027 H31 #11 C1 #4 2.662 0.524 0.919 -0.396 0.000 3.599 0.028 H31 #11 C4 #7 3.361 -0.021 0.066 -0.088 0.000 3.599 0.028 H32 #12 C1 #4 3.395 -0.024 0.059 -0.082 0.000 3.599 0.028 H32 #12 C4 #7 2.648 0.557 0.965 -0.408 0.000 3.599 0.028 H33 #13 S1 #1 3.749 -0.007 0.146 -0.153 0.000 4.182 0.037 H33 #13 S2 #2 3.247 0.359 0.746 -0.386 0.000 4.182 0.037 H33 #13 C2 #3 2.820 0.265 0.549 -0.284 0.000 3.633 0.027 H33 #13 C1 #4 2.821 0.233 0.505 -0.272 0.000 3.599 0.028 H33 #13 C4 #7 2.700 0.436 0.797 -0.361 0.000 3.599 0.028 H41 #14 S1 #1 4.444 -0.033 0.017 -0.050 0.000 4.182 0.037 H41 #14 C1 #4 3.409 -0.024 0.056 -0.080 0.000 3.599 0.028 H41 #14 C3 #6 2.701 0.434 0.795 -0.360 0.000 3.599 0.028 H41 #14 N2 #8 3.883 -0.025 0.013 -0.038 0.000 3.667 0.028 H41 #14 H32 #12 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H41 #14 H33 #13 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022 H42 #15 S1 #1 3.365 0.201 0.508 -0.307 0.000 4.182 0.037 H42 #15 C2 #3 3.409 -0.022 0.061 -0.083 0.000 3.633 0.027 H42 #15 C1 #4 2.707 0.421 0.776 -0.355 0.000 3.599 0.028 H42 #15 C3 #6 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H42 #15 N2 #8 2.655 0.669 1.116 -0.447 0.000 3.667 0.028 H42 #15 C6 #10 3.110 0.024 0.170 -0.145 0.000 3.599 0.028 H43 #16 S1 #1 2.907 1.426 2.208 -0.783 0.000 4.182 0.037 H43 #16 S2 #2 4.407 -0.034 0.019 -0.053 0.000 4.182 0.037 H43 #16 C2 #3 3.020 0.077 0.260 -0.183 0.000 3.633 0.027 H43 #16 C1 #4 2.944 0.111 0.318 -0.207 0.000 3.599 0.028 H43 #16 C3 #6 2.632 0.600 1.025 -0.425 0.000 3.599 0.028 H43 #16 N2 #8 3.659 -0.028 0.029 -0.056 0.000 3.667 0.028 H43 #16 H32 #12 2.930 -0.022 0.026 -0.047 0.000 2.970 0.022 H43 #16 H33 #13 2.469 0.060 0.204 -0.143 0.000 2.970 0.022 H51 #17 S1 #1 3.090 0.705 1.236 -0.530 0.000 4.182 0.037 H51 #17 S2 #2 3.507 0.085 0.320 -0.235 0.000 4.182 0.037 H51 #17 C2 #3 2.646 0.618 1.045 -0.427 0.000 3.633 0.027 H51 #17 C1 #4 2.755 0.331 0.648 -0.317 0.000 3.599 0.028 H51 #17 C6 #10 3.356 -0.021 0.068 -0.089 0.000 3.599 0.028 H52 #18 S1 #1 4.405 -0.034 0.019 -0.053 0.000 4.182 0.037 H52 #18 S2 #2 3.818 -0.019 0.117 -0.136 0.000 4.182 0.037 H52 #18 C2 #3 3.320 -0.014 0.085 -0.099 0.000 3.633 0.027 H52 #18 C1 #4 2.703 0.429 0.787 -0.358 0.000 3.599 0.028 H52 #18 C6 #10 2.684 0.470 0.844 -0.375 0.000 3.599 0.028 H53 #19 S1 #1 4.460 -0.033 0.016 -0.049 0.000 4.182 0.037 H53 #19 C1 #4 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028 H53 #19 C6 #10 2.598 0.701 1.162 -0.461 0.000 3.599 0.028 H61 #20 C1 #4 2.758 0.327 0.642 -0.315 0.000 3.599 0.028 H61 #20 N1 #5 2.564 0.994 1.554 -0.559 0.000 3.667 0.028 H61 #20 C3 #6 3.847 -0.024 0.012 -0.036 0.000 3.599 0.028 H61 #20 C4 #7 2.964 0.096 0.295 -0.198 0.000 3.599 0.028 H61 #20 C5 #9 3.354 -0.021 0.068 -0.089 0.000 3.599 0.028 H61 #20 H42 #15 2.629 0.002 0.098 -0.095 0.000 2.970 0.022 H62 #21 C1 #4 3.403 -0.024 0.057 -0.081 0.000 3.599 0.028 H62 #21 N1 #5 3.881 -0.025 0.013 -0.038 0.000 3.667 0.028 H62 #21 C5 #9 2.597 0.704 1.166 -0.462 0.000 3.599 0.028 H62 #21 H52 #18 3.002 -0.021 0.019 -0.040 0.000 2.970 0.022 H62 #21 H53 #19 2.331 0.176 0.383 -0.208 0.000 2.970 0.022 H63 #22 C1 #4 2.703 0.429 0.787 -0.358 0.000 3.599 0.028 H63 #22 N1 #5 3.174 0.022 0.164 -0.142 0.000 3.667 0.028 H63 #22 C5 #9 2.691 0.455 0.824 -0.369 0.000 3.599 0.028 H63 #22 H52 #18 2.530 0.031 0.154 -0.122 0.000 2.970 0.022 H63 #22 H53 #19 3.013 -0.021 0.018 -0.039 0.000 2.970 0.022 H2 #23 S1 #1 3.799 -0.016 0.124 -0.140 0.000 4.182 0.037 H2 #23 S2 #2 2.751 2.473 3.583 -1.109 0.000 4.182 0.037 H2 #23 C3 #6 2.602 0.690 1.147 -0.457 0.000 3.599 0.028 H2 #23 C4 #7 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H2 #23 C5 #9 2.629 0.609 1.037 -0.428 0.000 3.599 0.028 H2 #23 C6 #10 2.632 0.600 1.025 -0.425 0.000 3.599 0.028 H2 #23 H31 #11 2.337 0.168 0.373 -0.204 0.000 2.970 0.022 H2 #23 H33 #13 3.104 -0.020 0.012 -0.032 0.000 2.970 0.022 H2 #23 H51 #17 3.081 -0.020 0.013 -0.034 0.000 2.970 0.022 H2 #23 H52 #18 2.421 0.091 0.254 -0.163 0.000 2.970 0.022 H2 #23 H61 #20 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H2 #23 H63 #22 2.422 0.090 0.253 -0.162 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-DIETHYLENEAMIDOTHIOPHOSPHORYL-2-TRICHLOROMETHYL-DELTA-2-- 981051414 New Structure Name/Conformational Index: FOSDIA RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 3 HAS 1 SUBRINGS PI PAIR ON SP2-N 8 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL S1 #4 S-P P1 #5 PTET N1 #6 NR N2 #7 NR N3 #8 NC=N N4 #9 N=C C1 #10 CR3R C2 #11 CR3R C3 #12 CR3R C4 #13 CR3R C5 #14 C=N C6 #15 CR C7 #16 CR C8 #17 CR H11 #18 HC H12 #19 HC H21 #20 HC H22 #21 HC H31 #22 HC H32 #23 HC H41 #24 HC H42 #25 HC H61 #26 HC H62 #27 HC H71 #28 HC H72 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 S1 #4 72 P1 #5 25 N1 #6 8 N2 #7 8 N3 #8 40 N4 #9 9 C1 #10 22 C2 #11 22 C3 #12 22 C4 #13 22 C5 #14 3 C6 #15 1 C7 #16 1 C8 #17 1 H11 #18 5 H12 #19 5 H21 #20 5 H22 #21 5 H31 #22 5 H32 #23 5 H41 #24 5 H42 #25 5 H61 #26 5 H62 #27 5 H71 #28 5 H72 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 S1 #4 0.000 P1 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 N4 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 H11 #18 0.000 H12 #19 0.000 H21 #20 0.000 H22 #21 0.000 H31 #22 0.000 H32 #23 0.000 H41 #24 0.000 H42 #25 0.000 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000 H72 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 S1 #4 -0.677 P1 #5 1.489 N1 #6 -0.584 N2 #7 -0.584 N3 #8 -0.695 N4 #9 -0.696 C1 #10 -0.042 C2 #11 -0.042 C3 #12 -0.042 C4 #13 -0.042 C5 #14 0.439 C6 #15 0.246 C7 #16 0.369 C8 #17 0.931 H11 #18 0.100 H12 #19 0.100 H21 #20 0.100 H22 #21 0.100 H31 #22 0.100 H32 #23 0.100 H41 #24 0.100 H42 #25 0.100 H61 #26 0.000 H62 #27 0.000 H71 #28 0.000 H72 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 44.94387 Bond Stretching 3.09538 Angle Bending 20.07511 Out-of-Plane Bending -0.13214 Stretch-Bend 0.06361 Bond Torsion Rotatable Bonds 4.13593 Ring Bonds 11.18718 Total Torsion 15.32312 Nonbonded vdW Repulsion 56.83874 vdW Attraction -39.53936 Net vdW 17.29938 Electrostatic -10.78058 RMS gradient = 2.75E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C8 #17 12 1 0 1.811 1.773 0.038 0.292 2.974 CL2 #2 C8 #17 12 1 0 1.777 1.773 0.004 0.003 2.974 CL3 #3 C8 #17 12 1 0 1.768 1.773 -0.005 0.006 2.974 S1 #4 P1 #5 72 25 0 1.960 1.950 0.010 0.028 3.744 P1 #5 N1 #6 25 8 0 1.677 1.660 0.017 0.098 4.629 P1 #5 N2 #7 25 8 0 1.665 1.660 0.005 0.008 4.629 P1 #5 N3 #8 25 40 0 1.660 1.660 0.000 0.000 4.629 N1 #6 C1 #10 8 22 0 1.459 1.457 0.002 0.002 4.223 N1 #6 C2 #11 8 22 0 1.456 1.457 -0.001 0.000 4.223 N2 #7 C3 #12 8 22 0 1.463 1.457 0.006 0.011 4.223 N2 #7 C4 #13 8 22 0 1.458 1.457 0.001 0.001 4.223 N3 #8 C5 #14 40 3 0 1.403 1.370 0.033 0.443 6.110 N3 #8 C7 #16 40 1 0 1.460 1.446 0.014 0.070 4.922 N4 #9 C5 #14 9 3 0 1.324 1.290 0.034 0.774 10.077 N4 #9 C6 #15 9 1 0 1.468 1.458 0.010 0.033 4.763 C1 #10 C2 #11 22 22 0 1.507 1.499 0.008 0.018 3.969 C1 #10 H11 #18 22 5 0 1.083 1.082 0.001 0.000 5.191 C1 #10 H12 #19 22 5 0 1.083 1.082 0.001 0.000 5.191 C2 #11 H21 #20 22 5 0 1.083 1.082 0.001 0.000 5.191 C2 #11 H22 #21 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #12 C4 #13 22 22 0 1.498 1.499 -0.001 0.000 3.969 C3 #12 H31 #22 22 5 0 1.082 1.082 0.000 0.000 5.191 C3 #12 H32 #23 22 5 0 1.082 1.082 0.000 0.000 5.191 C4 #13 H41 #24 22 5 0 1.083 1.082 0.001 0.001 5.191 C4 #13 H42 #25 22 5 0 1.083 1.082 0.001 0.000 5.191 C5 #14 C8 #17 3 1 0 1.562 1.492 0.070 1.285 4.190 C6 #15 C7 #16 1 1 0 1.515 1.508 0.007 0.016 4.258 C6 #15 H61 #26 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #15 H62 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #16 H71 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #16 H72 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.0954 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 P1 #5 N1 72 25 8 0 114.369 117.767 -3.398 0.253 0.977 S1 P1 #5 N2 72 25 8 0 119.011 117.767 1.244 0.033 0.977 S1 P1 #5 N3 72 25 40 0 116.238 114.441 1.797 0.072 1.035 N1 P1 #5 N2 8 25 8 0 101.660 105.341 -3.681 0.373 1.224 N1 P1 #5 N3 8 25 40 0 101.933 103.617 -1.684 0.080 1.265 N2 P1 #5 N3 8 25 40 0 101.087 103.617 -2.530 0.181 1.265 P1 N1 #6 C1 25 8 22 0 121.050 115.361 5.689 0.610 0.896 P1 N1 #6 C2 25 8 22 0 122.759 115.361 7.398 1.019 0.896 C1 N1 #6 C2 22 8 22 3 62.258 57.087 5.171 0.118 0.209 P1 N2 #7 C3 25 8 22 0 120.064 115.361 4.703 0.420 0.896 P1 N2 #7 C4 25 8 22 0 123.456 115.361 8.095 1.214 0.896 C3 N2 #7 C4 22 8 22 3 61.696 57.087 4.609 0.094 0.209 P1 N3 #8 C5 25 40 3 0 132.826 121.724 11.102 2.044 0.820 P1 N3 #8 C7 25 40 1 0 114.834 114.483 0.351 0.002 0.912 C5 N3 #8 C7 3 40 1 0 107.081 118.319 -11.238 3.007 1.007 C5 N4 #9 C6 3 9 1 0 107.226 106.409 0.817 0.013 0.878 N1 C1 #10 C2 8 22 22 3 58.762 61.507 -2.745 0.030 0.176 N1 C1 #10 H11 8 22 5 0 116.133 115.758 0.375 0.002 0.621 N1 C1 #10 H12 8 22 5 0 118.662 115.758 2.904 0.112 0.621 C2 C1 #10 H11 22 22 5 0 117.956 117.875 0.081 0.000 0.583 C2 C1 #10 H12 22 22 5 0 118.588 117.875 0.713 0.006 0.583 H11 C1 #10 H12 5 22 5 0 115.176 114.938 0.238 0.000 0.242 N1 C2 #11 C1 8 22 22 3 58.980 61.507 -2.527 0.025 0.176 N1 C2 #11 H21 8 22 5 0 115.968 115.758 0.210 0.001 0.621 N1 C2 #11 H22 8 22 5 0 119.199 115.758 3.441 0.157 0.621 C1 C2 #11 H21 22 22 5 0 117.977 117.875 0.102 0.000 0.583 C1 C2 #11 H22 22 22 5 0 118.376 117.875 0.501 0.003 0.583 H21 C2 #11 H22 5 22 5 0 115.002 114.938 0.064 0.000 0.242 N2 C3 #12 C4 8 22 22 3 58.997 61.507 -2.510 0.025 0.176 N2 C3 #12 H31 8 22 5 0 115.762 115.758 0.004 0.000 0.621 N2 C3 #12 H32 8 22 5 0 118.708 115.758 2.950 0.116 0.621 C4 C3 #12 H31 22 22 5 0 118.358 117.875 0.483 0.003 0.583 C4 C3 #12 H32 22 22 5 0 117.529 117.875 -0.346 0.002 0.583 H31 C3 #12 H32 5 22 5 0 115.698 114.938 0.760 0.003 0.242 N2 C4 #13 C3 8 22 22 3 59.307 61.507 -2.200 0.019 0.176 N2 C4 #13 H41 8 22 5 0 115.904 115.758 0.146 0.000 0.621 N2 C4 #13 H42 8 22 5 0 119.686 115.758 3.928 0.204 0.621 C3 C4 #13 H41 22 22 5 0 118.159 117.875 0.284 0.001 0.583 C3 C4 #13 H42 22 22 5 0 117.819 117.875 -0.056 0.000 0.583 H41 C4 #13 H42 5 22 5 0 114.870 114.938 -0.068 0.000 0.242 N3 C5 #14 N4 40 3 9 0 113.889 128.078 -14.189 4.094 0.844 N3 C5 #14 C8 40 3 1 0 128.311 118.457 9.854 1.941 0.979 N4 C5 #14 C8 9 3 1 0 117.755 119.788 -2.033 0.090 0.978 N4 C6 #15 C7 9 1 1 0 106.145 108.194 -2.049 0.106 1.136 N4 C6 #15 H61 9 1 5 0 109.206 109.894 -0.688 0.008 0.733 N4 C6 #15 H62 9 1 5 0 110.816 109.894 0.922 0.014 0.733 C7 C6 #15 H61 1 1 5 0 111.177 110.549 0.628 0.005 0.636 C7 C6 #15 H62 1 1 5 0 111.355 110.549 0.806 0.009 0.636 H61 C6 #15 H62 5 1 5 0 108.138 108.836 -0.698 0.006 0.516 N3 C7 #16 C6 40 1 1 0 103.045 108.678 -5.633 0.817 1.130 N3 C7 #16 H71 40 1 5 0 111.359 109.870 1.489 0.035 0.719 N3 C7 #16 H72 40 1 5 0 113.344 109.870 3.474 0.186 0.719 C6 C7 #16 H71 1 1 5 0 109.988 110.549 -0.561 0.004 0.636 C6 C7 #16 H72 1 1 5 0 109.484 110.549 -1.065 0.016 0.636 H71 C7 #16 H72 5 1 5 0 109.437 108.836 0.601 0.004 0.516 CL1 C8 #17 CL2 12 1 12 0 106.543 110.422 -3.879 0.371 1.096 CL1 C8 #17 CL3 12 1 12 0 105.801 110.422 -4.621 0.530 1.096 CL1 C8 #17 C5 12 1 3 0 110.429 106.064 4.365 0.460 1.136 CL2 C8 #17 CL3 12 1 12 0 113.693 110.422 3.271 0.251 1.096 CL2 C8 #17 C5 12 1 3 0 108.689 106.064 2.625 0.168 1.136 CL3 C8 #17 C5 12 1 3 0 111.533 106.064 5.469 0.716 1.136 TOTAL ANGLE STRAIN ENERGY = 20.0751 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 P1 #5 N1 72 25 8 0 114.369 -3.398 0.010 -0.022 0.250 N1 P1 #5 S1 8 25 72 0 114.369 -3.398 0.017 -0.037 0.250 S1 P1 #5 N2 72 25 8 0 119.011 1.244 0.010 0.008 0.250 N2 P1 #5 S1 8 25 72 0 119.011 1.244 0.005 0.004 0.250 S1 P1 #5 N3 72 25 40 0 116.238 1.797 0.010 0.012 0.250 N3 P1 #5 S1 40 25 72 0 116.238 1.797 0.000 0.000 0.250 N1 P1 #5 N2 8 25 8 0 101.660 -3.681 0.017 -0.048 0.300 N2 P1 #5 N1 8 25 8 0 101.660 -3.681 0.005 -0.014 0.300 N1 P1 #5 N3 8 25 40 0 101.933 -1.684 0.017 -0.022 0.300 N3 P1 #5 N1 40 25 8 0 101.933 -1.684 0.000 0.001 0.300 N2 P1 #5 N3 8 25 40 0 101.087 -2.530 0.005 -0.010 0.300 N3 P1 #5 N2 40 25 8 0 101.087 -2.530 0.000 0.001 0.300 P1 N1 #6 C1 25 8 22 0 121.050 5.689 0.017 0.125 0.500 C1 N1 #6 P1 22 8 25 0 121.050 5.689 0.002 0.010 0.300 P1 N1 #6 C2 25 8 22 0 122.759 7.398 0.017 0.162 0.500 C2 N1 #6 P1 22 8 25 0 122.759 7.398 -0.001 -0.006 0.300 C1 N1 #6 C2 22 8 22 5 62.258 5.171 0.002 0.009 0.300 C2 N1 #6 C1 22 8 22 5 62.258 5.171 -0.001 -0.004 0.300 P1 N2 #7 C3 25 8 22 0 120.064 4.703 0.005 0.030 0.500 C3 N2 #7 P1 22 8 25 0 120.064 4.703 0.006 0.021 0.300 P1 N2 #7 C4 25 8 22 0 123.456 8.095 0.005 0.051 0.500 C4 N2 #7 P1 22 8 25 0 123.456 8.095 0.001 0.008 0.300 C3 N2 #7 C4 22 8 22 5 61.696 4.609 0.006 0.021 0.300 C4 N2 #7 C3 22 8 22 5 61.696 4.609 0.001 0.005 0.300 P1 N3 #8 C5 25 40 3 0 132.826 11.102 0.000 -0.006 0.500 C5 N3 #8 P1 3 40 25 0 132.826 11.102 0.033 0.274 0.300 P1 N3 #8 C7 25 40 1 0 114.834 0.351 0.000 0.000 0.500 C7 N3 #8 P1 1 40 25 0 114.834 0.351 0.014 0.004 0.300 C5 N3 #8 C7 3 40 1 0 107.081 -11.238 0.033 -0.278 0.300 C7 N3 #8 C5 1 40 3 0 107.081 -11.238 0.014 -0.121 0.300 C5 N4 #9 C6 3 9 1 0 107.226 0.817 0.034 0.040 0.580 C6 N4 #9 C5 1 9 3 0 107.226 0.817 0.010 0.007 0.326 N1 C1 #10 C2 8 22 22 5 58.762 -2.745 0.002 -0.005 0.300 C2 C1 #10 N1 22 22 8 5 58.762 -2.745 0.008 -0.017 0.300 N1 C1 #10 H11 8 22 5 0 116.133 0.375 0.002 0.001 0.300 H11 C1 #10 N1 5 22 8 0 116.133 0.375 0.001 0.000 0.100 N1 C1 #10 H12 8 22 5 0 118.662 2.904 0.002 0.005 0.300 H12 C1 #10 N1 5 22 8 0 118.662 2.904 0.001 0.001 0.100 C2 C1 #10 H11 22 22 5 0 117.956 0.081 0.008 0.000 0.108 H11 C1 #10 C2 5 22 22 0 117.956 0.081 0.001 0.000 0.181 C2 C1 #10 H12 22 22 5 0 118.588 0.713 0.008 0.002 0.108 H12 C1 #10 C2 5 22 22 0 118.588 0.713 0.001 0.000 0.181 H11 C1 #10 H12 5 22 5 0 115.176 0.238 0.001 0.000 0.254 H12 C1 #10 H11 5 22 5 0 115.176 0.238 0.001 0.000 0.254 N1 C2 #11 C1 8 22 22 5 58.980 -2.527 -0.001 0.002 0.300 C1 C2 #11 N1 22 22 8 5 58.980 -2.527 0.008 -0.015 0.300 N1 C2 #11 H21 8 22 5 0 115.968 0.210 -0.001 0.000 0.300 H21 C2 #11 N1 5 22 8 0 115.968 0.210 0.001 0.000 0.100 N1 C2 #11 H22 8 22 5 0 119.199 3.441 -0.001 -0.003 0.300 H22 C2 #11 N1 5 22 8 0 119.199 3.441 0.000 0.000 0.100 C1 C2 #11 H21 22 22 5 0 117.977 0.102 0.008 0.000 0.108 H21 C2 #11 C1 5 22 22 0 117.977 0.102 0.001 0.000 0.181 C1 C2 #11 H22 22 22 5 0 118.376 0.501 0.008 0.001 0.108 H22 C2 #11 C1 5 22 22 0 118.376 0.501 0.000 0.000 0.181 H21 C2 #11 H22 5 22 5 0 115.002 0.064 0.001 0.000 0.254 H22 C2 #11 H21 5 22 5 0 115.002 0.064 0.000 0.000 0.254 N2 C3 #12 C4 8 22 22 5 58.997 -2.510 0.006 -0.011 0.300 C4 C3 #12 N2 22 22 8 5 58.997 -2.510 -0.001 0.002 0.300 N2 C3 #12 H31 8 22 5 0 115.762 0.004 0.006 0.000 0.300 H31 C3 #12 N2 5 22 8 0 115.762 0.004 0.000 0.000 0.100 N2 C3 #12 H32 8 22 5 0 118.708 2.950 0.006 0.013 0.300 H32 C3 #12 N2 5 22 8 0 118.708 2.950 0.000 0.000 0.100 C4 C3 #12 H31 22 22 5 0 118.358 0.483 -0.001 0.000 0.108 H31 C3 #12 C4 5 22 22 0 118.358 0.483 0.000 0.000 0.181 C4 C3 #12 H32 22 22 5 0 117.529 -0.346 -0.001 0.000 0.108 H32 C3 #12 C4 5 22 22 0 117.529 -0.346 0.000 0.000 0.181 H31 C3 #12 H32 5 22 5 0 115.698 0.760 0.000 0.000 0.254 H32 C3 #12 H31 5 22 5 0 115.698 0.760 0.000 0.000 0.254 N2 C4 #13 C3 8 22 22 5 59.307 -2.200 0.001 -0.002 0.300 C3 C4 #13 N2 22 22 8 5 59.307 -2.200 -0.001 0.002 0.300 N2 C4 #13 H41 8 22 5 0 115.904 0.146 0.001 0.000 0.300 H41 C4 #13 N2 5 22 8 0 115.904 0.146 0.001 0.000 0.100 N2 C4 #13 H42 8 22 5 0 119.686 3.928 0.001 0.004 0.300 H42 C4 #13 N2 5 22 8 0 119.686 3.928 0.001 0.001 0.100 C3 C4 #13 H41 22 22 5 0 118.159 0.284 -0.001 0.000 0.108 H41 C4 #13 C3 5 22 22 0 118.159 0.284 0.001 0.000 0.181 C3 C4 #13 H42 22 22 5 0 117.819 -0.056 -0.001 0.000 0.108 H42 C4 #13 C3 5 22 22 0 117.819 -0.056 0.001 0.000 0.181 H41 C4 #13 H42 5 22 5 0 114.870 -0.068 0.001 0.000 0.254 H42 C4 #13 H41 5 22 5 0 114.870 -0.068 0.001 0.000 0.254 N3 C5 #14 N4 40 3 9 0 113.889 -14.189 0.033 -0.304 0.260 N4 C5 #14 N3 9 3 40 0 113.889 -14.189 0.034 -0.819 0.680 N3 C5 #14 C8 40 3 1 0 128.311 9.854 0.033 0.244 0.300 C8 C5 #14 N3 1 3 40 0 128.311 9.854 0.070 0.519 0.300 N4 C5 #14 C8 9 3 1 0 117.755 -2.033 0.034 -0.052 0.300 C8 C5 #14 N4 1 3 9 0 117.755 -2.033 0.070 -0.107 0.300 N4 C6 #15 C7 9 1 1 0 106.145 -2.049 0.010 -0.015 0.300 C7 C6 #15 N4 1 1 9 0 106.145 -2.049 0.007 -0.011 0.300 N4 C6 #15 H61 9 1 5 0 109.206 -0.688 0.010 -0.007 0.418 H61 C6 #15 N4 5 1 9 0 109.206 -0.688 0.003 0.000 0.040 N4 C6 #15 H62 9 1 5 0 110.816 0.922 0.010 0.010 0.418 H62 C6 #15 N4 5 1 9 0 110.816 0.922 0.001 0.000 0.040 C7 C6 #15 H61 1 1 5 0 111.177 0.628 0.007 0.003 0.227 H61 C6 #15 C7 5 1 1 0 111.177 0.628 0.003 0.000 0.070 C7 C6 #15 H62 1 1 5 0 111.355 0.806 0.007 0.003 0.227 H62 C6 #15 C7 5 1 1 0 111.355 0.806 0.001 0.000 0.070 H61 C6 #15 H62 5 1 5 0 108.138 -0.698 0.003 -0.001 0.115 H62 C6 #15 H61 5 1 5 0 108.138 -0.698 0.001 0.000 0.115 N3 C7 #16 C6 40 1 1 0 103.045 -5.633 0.014 -0.060 0.300 C6 C7 #16 N3 1 1 40 0 103.045 -5.633 0.007 -0.031 0.300 N3 C7 #16 H71 40 1 5 0 111.359 1.489 0.014 0.018 0.335 H71 C7 #16 N3 5 1 40 0 111.359 1.489 0.003 0.000 0.023 N3 C7 #16 H72 40 1 5 0 113.344 3.474 0.014 0.042 0.335 H72 C7 #16 N3 5 1 40 0 113.344 3.474 0.001 0.000 0.023 C6 C7 #16 H71 1 1 5 0 109.988 -0.561 0.007 -0.002 0.227 H71 C7 #16 C6 5 1 1 0 109.988 -0.561 0.003 0.000 0.070 C6 C7 #16 H72 1 1 5 0 109.484 -1.065 0.007 -0.004 0.227 H72 C7 #16 C6 5 1 1 0 109.484 -1.065 0.001 0.000 0.070 H71 C7 #16 H72 5 1 5 0 109.437 0.601 0.003 0.000 0.115 H72 C7 #16 H71 5 1 5 0 109.437 0.601 0.001 0.000 0.115 CL1 C8 #17 CL2 12 1 12 0 106.543 -3.879 0.038 -0.190 0.508 CL2 C8 #17 CL1 12 1 12 0 106.543 -3.879 0.004 -0.020 0.508 CL1 C8 #17 CL3 12 1 12 0 105.801 -4.621 0.038 -0.226 0.508 CL3 C8 #17 CL1 12 1 12 0 105.801 -4.621 -0.005 0.030 0.508 CL1 C8 #17 C5 12 1 3 0 110.429 4.365 0.038 0.210 0.500 C5 C8 #17 CL1 3 1 12 0 110.429 4.365 0.070 0.230 0.300 CL2 C8 #17 CL3 12 1 12 0 113.693 3.271 0.004 0.017 0.508 CL3 C8 #17 CL2 12 1 12 0 113.693 3.271 -0.005 -0.021 0.508 CL2 C8 #17 C5 12 1 3 0 108.689 2.625 0.004 0.013 0.500 C5 C8 #17 CL2 3 1 12 0 108.689 2.625 0.070 0.138 0.300 CL3 C8 #17 C5 12 1 3 0 111.533 5.469 -0.005 -0.035 0.500 C5 C8 #17 CL3 3 1 12 0 111.533 5.469 0.070 0.288 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0636 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C1 C2 #11 25 8 22 22 -54.324 0.000 0.000 P1 N1 C2 C1 #10 25 8 22 22 55.848 0.000 0.000 C1 N1 C2 P1 #5 22 8 22 25 -51.843 0.000 0.000 P1 N2 C3 C4 #13 25 8 22 22 -53.354 0.000 0.000 P1 N2 C4 C3 #12 25 8 22 22 56.336 0.000 0.000 C3 N2 C4 P1 #5 22 8 22 25 -52.063 0.000 0.000 P1 N3 C5 C7 #16 25 40 3 1 26.558 -0.077 -0.005 P1 N3 C7 C5 #14 25 40 1 3 -21.181 -0.049 -0.005 C5 N3 C7 P1 #5 3 40 1 25 20.062 -0.044 -0.005 N3 C5 N4 C8 #17 40 3 9 1 1.985 0.011 0.130 N3 C5 C8 N4 #9 40 3 1 9 -2.313 0.015 0.130 N4 C5 C8 N3 #8 9 3 1 40 2.051 0.012 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1321 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C8 #17 C5 #14 N3 12 1 3 40 0 -174.103 0.011 0.000 0.400 0.300 CL1 C8 #17 C5 #14 N4 12 1 3 9 0 8.511 0.294 0.000 0.400 0.300 CL2 C8 #17 C5 #14 N3 12 1 3 40 0 69.362 0.368 0.000 0.400 0.300 CL2 C8 #17 C5 #14 N4 12 1 3 9 0 -108.024 0.633 0.000 0.400 0.300 CL3 C8 #17 C5 #14 N3 12 1 3 40 0 -56.759 0.282 0.000 0.400 0.300 CL3 C8 #17 C5 #14 N4 12 1 3 9 0 125.855 0.556 0.000 0.400 0.300 S1 P1 #5 N1 #6 C1 72 25 8 22 0 -42.820 0.060 0.000 0.000 0.316 S1 P1 #5 N1 #6 C2 72 25 8 22 0 32.186 0.140 0.000 0.000 0.316 S1 P1 #5 N2 #7 C3 72 25 8 22 0 -69.900 0.021 0.000 0.000 0.316 S1 P1 #5 N2 #7 C4 72 25 8 22 0 4.187 0.312 0.000 0.000 0.316 S1 P1 #5 N3 #8 C5 72 25 40 3 0 -53.053 0.010 0.000 0.000 0.316 S1 P1 #5 N3 #8 C7 72 25 40 1 0 156.463 0.106 0.000 0.000 0.316 P1 N1 #6 C1 #10 C2 25 8 22 22 0 113.390 0.288 0.000 0.000 0.297 P1 N1 #6 C1 #10 H11 25 8 22 5 0 -138.361 0.233 0.000 0.000 0.297 P1 N1 #6 C1 #10 H12 25 8 22 5 0 5.557 0.291 0.000 0.000 0.297 P1 N1 #6 C2 #11 C1 25 8 22 22 0 -110.767 0.280 0.000 0.000 0.297 P1 N1 #6 C2 #11 H21 25 8 22 5 0 140.812 0.217 0.000 0.000 0.297 P1 N1 #6 C2 #11 H22 25 8 22 5 0 -3.357 0.295 0.000 0.000 0.297 P1 N2 #7 C3 #12 C4 25 8 22 22 0 114.316 0.290 0.000 0.000 0.297 P1 N2 #7 C3 #12 H31 25 8 22 5 0 -136.700 0.244 0.000 0.000 0.297 P1 N2 #7 C3 #12 H32 25 8 22 5 0 7.715 0.285 0.000 0.000 0.297 P1 N2 #7 C4 #13 C3 25 8 22 22 0 -109.035 0.273 0.000 0.000 0.297 P1 N2 #7 C4 #13 H41 25 8 22 5 0 142.193 0.208 0.000 0.000 0.297 P1 N2 #7 C4 #13 H42 25 8 22 5 0 -2.397 0.296 0.000 0.000 0.297 P1 N3 #8 C5 #14 N4 25 40 3 9 0 -161.706 0.384 0.000 3.900 0.000 P1 N3 #8 C5 #14 C8 25 40 3 1 0 20.824 0.493 0.000 3.900 0.000 P1 N3 #8 C7 #16 C6 25 40 1 1 0 172.876 0.009 0.000 0.000 0.250 P1 N3 #8 C7 #16 H71 25 40 1 5 0 55.013 0.004 0.000 0.000 0.250 P1 N3 #8 C7 #16 H72 25 40 1 5 0 -68.901 0.013 0.000 0.000 0.250 N1 P1 #5 N2 #7 C3 8 25 8 22 0 56.698 0.002 0.000 0.000 0.316 N1 P1 #5 N2 #7 C4 8 25 8 22 0 130.785 0.291 0.000 0.000 0.316 N1 P1 #5 N3 #8 C5 8 25 40 3 0 -178.105 0.001 0.000 0.000 0.316 N1 P1 #5 N3 #8 C7 8 25 40 1 0 31.410 0.146 0.000 0.000 0.316 N1 C1 #10 C2 #11 H21 8 22 22 5 0 105.018 0.202 0.000 0.000 0.236 N1 C1 #10 C2 #11 H22 8 22 22 5 0 -108.795 0.216 0.000 0.000 0.236 N1 C2 #11 C1 #10 H11 8 22 22 5 0 -105.147 0.202 0.000 0.000 0.236 N1 C2 #11 C1 #10 H12 8 22 22 5 0 107.959 0.213 0.000 0.000 0.236 N2 P1 #5 N1 #6 C1 8 25 8 22 0 -172.397 0.012 0.000 0.000 0.316 N2 P1 #5 N1 #6 C2 8 25 8 22 0 -97.390 0.218 0.000 0.000 0.316 N2 P1 #5 N3 #8 C5 8 25 40 3 0 77.305 0.061 0.000 0.000 0.316 N2 P1 #5 N3 #8 C7 8 25 40 1 0 -73.180 0.036 0.000 0.000 0.316 N2 C3 #12 C4 #13 H41 8 22 22 5 0 104.982 0.201 0.000 0.000 0.236 N2 C3 #12 C4 #13 H42 8 22 22 5 0 -109.753 0.219 0.000 0.000 0.236 N2 C4 #13 C3 #12 H31 8 22 22 5 0 -104.587 0.200 0.000 0.000 0.236 N2 C4 #13 C3 #12 H32 8 22 22 5 0 108.587 0.216 0.000 0.000 0.236 N3 P1 #5 N1 #6 C1 40 25 8 22 0 83.463 0.105 0.000 0.000 0.316 N3 P1 #5 N1 #6 C2 40 25 8 22 0 158.470 0.090 0.000 0.000 0.316 N3 P1 #5 N2 #7 C3 40 25 8 22 0 161.505 0.068 0.000 0.000 0.316 N3 P1 #5 N2 #7 C4 40 25 8 22 0 -124.408 0.312 0.000 0.000 0.316 N3 C5 #14 N4 #9 C6 40 3 9 1 5 -0.899 0.003 0.000 12.000 0.000 N3 C7 #16 C6 #15 N4 40 1 1 9 5 -15.587 1.402 0.200 -0.800 1.500 N3 C7 #16 C6 #15 H61 40 1 1 5 0 103.062 0.245 0.000 0.000 0.300 N3 C7 #16 C6 #15 H62 40 1 1 5 0 -136.279 0.249 0.000 0.000 0.300 N4 C5 #14 N3 #8 C7 9 3 40 1 5 -9.593 0.100 0.000 3.600 0.000 N4 C6 #15 C7 #16 H71 9 1 1 5 0 103.236 0.246 0.000 0.000 0.300 N4 C6 #15 C7 #16 H72 9 1 1 5 0 -136.479 0.248 0.000 0.000 0.300 C1 N1 #6 C2 #11 H21 22 8 22 5 0 -108.421 0.271 0.000 0.000 0.297 C1 N1 #6 C2 #11 H22 22 8 22 5 0 107.410 0.266 0.000 0.000 0.297 C2 N1 #6 C1 #10 H11 22 8 22 5 0 108.249 0.270 0.000 0.000 0.297 C2 N1 #6 C1 #10 H12 22 8 22 5 0 -107.834 0.268 0.000 0.000 0.297 C3 N2 #7 C4 #13 H41 22 8 22 5 0 -108.772 0.272 0.000 0.000 0.297 C3 N2 #7 C4 #13 H42 22 8 22 5 0 106.638 0.262 0.000 0.000 0.297 C4 N2 #7 C3 #12 H31 22 8 22 5 0 108.984 0.273 0.000 0.000 0.297 C4 N2 #7 C3 #12 H32 22 8 22 5 0 -106.600 0.262 0.000 0.000 0.297 C5 N3 #8 C7 #16 C6 3 40 1 1 5 15.086 0.253 0.000 0.000 0.297 C5 N3 #8 C7 #16 H71 3 40 1 5 0 -102.777 0.203 0.000 0.000 0.250 C5 N3 #8 C7 #16 H72 3 40 1 5 0 133.308 0.221 0.000 0.000 0.250 C5 N4 #9 C6 #15 C7 3 9 1 1 5 10.593 0.000 0.000 0.000 0.000 C5 N4 #9 C6 #15 H61 3 9 1 5 0 -109.347 -0.555 0.204 -0.335 -0.352 C5 N4 #9 C6 #15 H62 3 9 1 5 0 131.633 -0.473 0.204 -0.335 -0.352 C6 N4 #9 C5 #14 C8 1 9 3 1 0 176.858 0.048 0.000 16.000 0.000 C7 N3 #8 C5 #14 C8 1 40 3 1 0 172.937 0.059 0.000 3.900 0.000 H11 C1 #10 C2 #11 H21 5 22 22 5 0 -0.129 0.236 0.000 0.000 0.236 H11 C1 #10 C2 #11 H22 5 22 22 5 0 146.058 0.142 0.000 0.000 0.236 H12 C1 #10 C2 #11 H21 5 22 22 5 0 -147.023 0.136 0.000 0.000 0.236 H12 C1 #10 C2 #11 H22 5 22 22 5 0 -0.836 0.236 0.000 0.000 0.236 H31 C3 #12 C4 #13 H41 5 22 22 5 0 0.394 0.236 0.000 0.000 0.236 H31 C3 #12 C4 #13 H42 5 22 22 5 0 145.660 0.145 0.000 0.000 0.236 H32 C3 #12 C4 #13 H41 5 22 22 5 0 -146.431 0.140 0.000 0.000 0.236 H32 C3 #12 C4 #13 H42 5 22 22 5 0 -1.166 0.236 0.000 0.000 0.236 H61 C6 #15 C7 #16 H71 5 1 1 5 0 -138.116 -0.333 0.284 -1.386 0.314 H61 C6 #15 C7 #16 H72 5 1 1 5 0 -17.831 0.398 0.284 -1.386 0.314 H62 C6 #15 C7 #16 H71 5 1 1 5 0 -17.456 0.406 0.284 -1.386 0.314 H62 C6 #15 C7 #16 H72 5 1 1 5 0 102.829 -0.952 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 15.3231 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 10.655 17.299 56.839 -39.539 -10.781 4.136 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S1 #4 CL1 #1 5.531 -0.103 0.014 -0.117 11.687 4.441 0.248 S1 #4 CL2 #2 3.517 1.745 3.998 -2.253 18.284 4.441 0.248 S1 #4 CL3 #3 3.545 1.528 3.668 -2.140 18.141 4.441 0.248 P1 #5 CL2 #2 4.039 -0.250 0.182 -0.431 -35.067 3.930 0.258 P1 #5 CL3 #3 3.525 -0.048 1.000 -1.049 -40.110 3.930 0.258 N2 #7 CL3 #3 3.472 0.180 0.960 -0.780 15.967 4.059 0.141 N3 #8 CL1 #1 4.147 -0.132 0.086 -0.218 11.962 3.995 0.139 N3 #8 CL2 #2 3.427 0.161 0.918 -0.757 14.439 3.995 0.139 N3 #8 CL3 #3 3.379 0.251 1.079 -0.828 14.639 3.995 0.139 N4 #9 CL1 #1 2.867 3.239 5.426 -2.187 17.233 3.952 0.137 N4 #9 CL2 #2 3.602 -0.065 0.438 -0.502 13.764 3.952 0.137 N4 #9 CL3 #3 3.785 -0.127 0.237 -0.364 13.108 3.952 0.137 N4 #9 S1 #4 5.033 -0.069 0.017 -0.086 30.798 4.351 0.112 N4 #9 P1 #5 3.892 -0.131 0.088 -0.219 -65.474 3.762 0.137 N4 #9 N2 #7 4.324 -0.054 0.020 -0.074 30.852 3.917 0.071 C1 #10 S1 #4 3.459 0.965 2.109 -1.144 2.019 4.407 0.119 C1 #10 N2 #7 3.990 -0.070 0.074 -0.144 1.512 4.006 0.070 C1 #10 N3 #8 3.381 0.078 0.455 -0.376 2.119 3.938 0.070 C2 #11 S1 #4 3.421 1.142 2.370 -1.228 2.041 4.407 0.119 C2 #11 N2 #7 3.539 0.012 0.326 -0.314 1.702 4.006 0.070 C2 #11 N3 #8 3.965 -0.069 0.064 -0.133 1.811 3.938 0.070 C3 #12 CL3 #3 4.580 -0.093 0.026 -0.119 0.874 4.038 0.136 C3 #12 S1 #4 3.777 0.142 0.791 -0.649 1.851 4.407 0.119 C3 #12 N1 #6 3.084 0.762 1.525 -0.763 1.949 4.006 0.070 C3 #12 N3 #8 3.943 -0.070 0.069 -0.138 1.821 3.938 0.070 C3 #12 C1 #10 4.437 -0.050 0.017 -0.067 0.131 3.984 0.068 C3 #12 C2 #11 3.490 0.028 0.349 -0.321 0.165 3.984 0.068 C4 #13 CL3 #3 3.304 0.535 1.540 -1.005 1.206 4.038 0.136 C4 #13 S1 #4 3.457 0.974 2.122 -1.148 2.020 4.407 0.119 C4 #13 N1 #6 3.831 -0.064 0.123 -0.187 1.574 4.006 0.070 C4 #13 N3 #8 3.761 -0.063 0.125 -0.188 1.908 3.938 0.070 C4 #13 C2 #11 4.464 -0.049 0.015 -0.064 0.130 3.984 0.068 C5 #14 S1 #4 3.753 0.175 0.851 -0.676 -19.473 4.407 0.119 C5 #14 N1 #6 3.986 -0.070 0.075 -0.144 -15.817 4.006 0.070 C5 #14 N2 #7 3.405 0.109 0.512 -0.403 -18.478 4.006 0.070 C5 #14 C4 #13 4.292 -0.057 0.026 -0.083 -1.410 3.984 0.068 C6 #15 CL1 #1 4.334 -0.114 0.051 -0.165 -5.403 4.017 0.136 C6 #15 CL2 #2 4.680 -0.081 0.018 -0.100 -5.009 4.017 0.136 C6 #15 CL3 #3 4.868 -0.066 0.011 -0.077 -4.817 4.017 0.136 C6 #15 P1 #5 3.887 -0.130 0.113 -0.243 23.175 3.842 0.131 C6 #15 N1 #6 4.240 -0.062 0.031 -0.093 -11.120 3.984 0.070 C6 #15 N2 #7 4.329 -0.057 0.024 -0.081 -10.893 3.984 0.070 C7 #16 CL2 #2 4.691 -0.080 0.018 -0.098 -7.497 4.017 0.136 C7 #16 CL3 #3 4.605 -0.088 0.023 -0.111 -7.636 4.017 0.136 C7 #16 S1 #4 4.356 -0.117 0.130 -0.247 -14.130 4.393 0.117 C7 #16 N1 #6 2.757 2.794 4.297 -1.503 -19.123 3.984 0.070 C7 #16 N2 #7 3.146 0.516 1.163 -0.646 -16.795 3.984 0.070 C7 #16 C1 #10 3.509 0.007 0.305 -0.298 -1.446 3.961 0.068 C7 #16 C2 #11 4.193 -0.061 0.033 -0.093 -1.213 3.961 0.068 C7 #16 C3 #12 4.368 -0.052 0.019 -0.071 -1.165 3.961 0.068 C7 #16 C4 #13 4.529 -0.044 0.012 -0.056 -1.124 3.961 0.068 C8 #17 S1 #4 3.735 0.181 0.852 -0.672 -55.323 4.393 0.117 C8 #17 P1 #5 3.527 -0.075 0.383 -0.458 96.528 3.842 0.131 C8 #17 N2 #7 4.043 -0.069 0.058 -0.127 -44.099 3.984 0.070 C8 #17 C4 #13 4.460 -0.048 0.014 -0.062 -2.879 3.961 0.068 C8 #17 C6 #15 3.732 -0.059 0.134 -0.193 15.083 3.938 0.068 C8 #17 C7 #16 3.832 -0.066 0.096 -0.162 22.045 3.938 0.068 H11 #18 S1 #4 4.509 -0.032 0.014 -0.046 -4.933 4.182 0.037 H11 #18 P1 #5 3.598 -0.057 0.035 -0.092 10.166 3.449 0.061 H11 #18 C7 #16 3.668 -0.028 0.022 -0.050 3.296 3.599 0.028 H12 #19 S1 #4 3.048 0.834 1.412 -0.578 -7.259 4.182 0.037 H12 #19 P1 #5 2.887 0.143 0.528 -0.385 12.625 3.449 0.061 H12 #19 N3 #8 3.446 -0.029 0.045 -0.074 -6.602 3.563 0.030 H12 #19 C7 #16 3.885 -0.024 0.010 -0.034 3.115 3.599 0.028 H21 #20 S1 #4 4.460 -0.033 0.016 -0.049 -4.987 4.182 0.037 H21 #20 P1 #5 3.622 -0.056 0.032 -0.088 10.099 3.449 0.061 H21 #20 C3 #12 3.766 -0.026 0.017 -0.043 -0.366 3.633 0.027 H21 #20 H11 #18 2.523 0.034 0.159 -0.125 0.968 2.970 0.022 H21 #20 H12 #19 3.125 -0.020 0.011 -0.031 0.785 2.970 0.022 H22 #21 S1 #4 2.984 1.071 1.734 -0.663 -7.414 4.182 0.037 H22 #21 P1 #5 2.930 0.096 0.447 -0.350 12.446 3.449 0.061 H22 #21 N2 #7 3.710 -0.027 0.024 -0.051 -5.156 3.667 0.028 H22 #21 C3 #12 3.504 -0.026 0.043 -0.070 -0.392 3.633 0.027 H22 #21 H11 #18 3.119 -0.020 0.011 -0.031 0.786 2.970 0.022 H22 #21 H12 #19 2.540 0.028 0.147 -0.119 0.962 2.970 0.022 H31 #22 P1 #5 3.568 -0.058 0.039 -0.097 10.250 3.449 0.061 H31 #22 N1 #6 3.679 -0.028 0.027 -0.054 -5.200 3.667 0.028 H32 #23 S1 #4 3.545 0.063 0.283 -0.219 -6.257 4.182 0.037 H32 #23 P1 #5 2.864 0.173 0.579 -0.406 12.727 3.449 0.061 H32 #23 N1 #6 2.945 0.154 0.385 -0.230 -6.475 3.667 0.028 H32 #23 C2 #11 2.891 0.178 0.420 -0.242 -0.474 3.633 0.027 H32 #23 H21 #20 3.149 -0.019 0.010 -0.029 1.038 2.970 0.022 H32 #23 H22 #21 2.689 -0.008 0.075 -0.082 1.212 2.970 0.022 H41 #24 CL3 #3 3.384 -0.025 0.168 -0.193 -2.805 3.713 0.053 H41 #24 S1 #4 4.414 -0.034 0.019 -0.053 -5.038 4.182 0.037 H41 #24 P1 #5 3.625 -0.056 0.032 -0.088 10.093 3.449 0.061 H41 #24 H31 #22 2.523 0.034 0.159 -0.125 0.968 2.970 0.022 H41 #24 H32 #23 3.108 -0.020 0.012 -0.032 0.789 2.970 0.022 H42 #25 CL3 #3 3.109 0.124 0.457 -0.334 -3.049 3.713 0.053 H42 #25 S1 #4 2.970 1.127 1.809 -0.682 -7.447 4.182 0.037 H42 #25 P1 #5 2.947 0.080 0.417 -0.337 12.374 3.449 0.061 H42 #25 H31 #22 3.109 -0.020 0.012 -0.032 0.788 2.970 0.022 H42 #25 H32 #23 2.504 0.043 0.174 -0.131 0.975 2.970 0.022 H61 #26 N3 #8 2.957 0.086 0.286 -0.200 0.000 3.563 0.030 H61 #26 C5 #14 2.910 0.160 0.392 -0.232 0.000 3.633 0.027 H62 #27 N3 #8 3.192 -0.005 0.117 -0.122 0.000 3.563 0.030 H62 #27 C5 #14 3.069 0.051 0.215 -0.164 0.000 3.633 0.027 H71 #28 P1 #5 2.843 0.204 0.629 -0.426 0.000 3.449 0.061 H71 #28 N1 #6 2.870 0.236 0.508 -0.272 0.000 3.667 0.028 H71 #28 N2 #7 2.763 0.406 0.753 -0.347 0.000 3.667 0.028 H71 #28 N4 #9 2.999 0.033 0.200 -0.167 0.000 3.489 0.031 H71 #28 C1 #10 3.920 -0.023 0.010 -0.033 0.000 3.633 0.027 H71 #28 C3 #12 3.825 -0.025 0.014 -0.039 0.000 3.633 0.027 H71 #28 C5 #14 2.933 0.139 0.359 -0.220 0.000 3.633 0.027 H71 #28 H61 #26 2.982 -0.022 0.020 -0.042 0.000 2.970 0.022 H71 #28 H62 #27 2.309 0.202 0.423 -0.220 0.000 2.970 0.022 H72 #29 S1 #4 4.598 -0.029 0.011 -0.040 0.000 4.182 0.037 H72 #29 P1 #5 2.983 0.050 0.362 -0.312 0.000 3.449 0.061 H72 #29 N1 #6 2.519 1.196 1.821 -0.625 0.000 3.667 0.028 H72 #29 N2 #7 3.768 -0.027 0.020 -0.046 0.000 3.667 0.028 H72 #29 N4 #9 3.224 -0.020 0.084 -0.104 0.000 3.489 0.031 H72 #29 C1 #10 2.883 0.187 0.433 -0.246 0.000 3.633 0.027 H72 #29 C2 #11 3.804 -0.025 0.015 -0.041 0.000 3.633 0.027 H72 #29 C5 #14 3.157 0.018 0.155 -0.137 0.000 3.633 0.027 H72 #29 H11 #18 2.785 -0.017 0.049 -0.066 0.000 2.970 0.022 H72 #29 H61 #26 2.298 0.218 0.445 -0.227 0.000 2.970 0.022 H72 #29 H62 #27 2.786 -0.017 0.048 -0.066 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-(BETA-D-RIBOFURANOSYL)(1,3,5)TRIAZINE-2,4-DIAMINE HEMIHYD 981051414 New Structure Name/Conformational Index: FOVHUT RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 11 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N11 #1 N=C C21 #2 C=N N21 #3 NC=N H121 #4 HNCN H221 #5 HNCN N31 #6 N=C C41 #7 CR N41 #8 NR H414 #9 HNR H241 #10 HNR N51 #11 NC=N C61 #12 C=N C11_ #13 CR H1 #14 HC H2 #15 HNCN H3 #16 HC H4 #17 HC H5 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N11 #1 9 C21 #2 3 N21 #3 40 H121 #4 28 H221 #5 28 N31 #6 9 C41 #7 1 N41 #8 8 H414 #9 23 H241 #10 23 N51 #11 40 C61 #12 3 C11_ #13 1 H1 #14 5 H2 #15 28 H3 #16 5 H4 #17 5 H5 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N11 #1 0.000 C21 #2 0.000 N21 #3 0.000 H121 #4 0.000 H221 #5 0.000 N31 #6 0.000 C41 #7 0.000 N41 #8 0.000 H414 #9 0.000 H241 #10 0.000 N51 #11 0.000 C61 #12 0.000 C11_ #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N11 #1 -0.661 C21 #2 0.711 N21 #3 -0.850 H121 #4 0.400 H221 #5 0.400 N31 #6 -0.696 C41 #7 0.885 N41 #8 -0.990 H414 #9 0.360 H241 #10 0.360 N51 #11 -0.819 C61 #12 0.439 C11_ #13 0.061 H1 #14 0.000 H2 #15 0.400 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -294.74544 Bond Stretching 0.70308 Angle Bending 12.71330 Out-of-Plane Bending -1.33727 Stretch-Bend 0.90484 Bond Torsion Rotatable Bonds 4.90237 Ring Bonds 2.12599 Total Torsion 7.02836 Nonbonded vdW Repulsion 20.95928 vdW Attraction -10.66435 Net vdW 10.29493 Electrostatic -325.05268 RMS gradient = 3.48E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N11 #1 C21 #2 9 3 1 1.362 1.364 -0.002 0.002 6.273 N11 #1 C61 #12 9 3 0 1.292 1.290 0.002 0.004 10.077 C21 #2 N21 #3 3 40 0 1.356 1.370 -0.014 0.090 6.110 C21 #2 N31 #6 3 9 0 1.290 1.290 0.000 0.000 10.077 N21 #3 H121 #4 40 28 0 1.011 1.018 -0.007 0.023 6.576 N21 #3 H221 #5 40 28 0 1.011 1.018 -0.007 0.027 6.576 N31 #6 C41 #7 9 1 0 1.441 1.458 -0.017 0.100 4.763 C41 #7 N41 #8 1 8 0 1.440 1.451 -0.011 0.042 5.084 C41 #7 N51 #11 1 40 0 1.419 1.446 -0.027 0.272 4.922 C41 #7 H1 #14 1 5 0 1.098 1.093 0.005 0.008 4.766 N41 #8 H414 #9 8 23 0 1.018 1.019 -0.001 0.000 6.490 N41 #8 H241 #10 8 23 0 1.017 1.019 -0.002 0.001 6.490 N51 #11 C61 #12 40 3 0 1.359 1.370 -0.011 0.058 6.110 N51 #11 H2 #15 40 28 0 1.011 1.018 -0.007 0.024 6.576 C61 #12 C11_ #13 3 1 0 1.505 1.492 0.013 0.049 4.190 C11_ #13 H3 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C11_ #13 H4 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C11_ #13 H5 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.7031 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C21 N11 #1 C61 3 9 3 1 117.066 111.488 5.578 0.789 1.204 N11 C21 #2 N21 9 3 40 1 116.042 124.152 -8.110 1.551 1.018 N11 C21 #2 N31 9 3 9 1 125.329 120.094 5.235 0.648 1.119 N21 C21 #2 N31 40 3 9 0 118.613 128.078 -9.465 1.767 0.844 C21 N21 #3 H121 3 40 28 0 112.057 114.808 -2.751 0.118 0.700 C21 N21 #3 H221 3 40 28 0 112.332 114.808 -2.476 0.096 0.700 H121 N21 #3 H221 28 40 28 0 114.568 109.160 5.408 0.346 0.560 C21 N31 #6 C41 3 9 1 0 115.077 106.409 8.668 1.359 0.878 N31 C41 #7 N41 9 1 8 0 106.250 114.080 -7.830 1.606 1.133 N31 C41 #7 N51 9 1 40 0 113.750 116.728 -2.978 0.215 1.084 N31 C41 #7 H1 9 1 5 0 107.574 109.894 -2.320 0.088 0.733 N41 C41 #7 N51 8 1 40 0 115.010 123.962 -8.952 1.799 0.964 N41 C41 #7 H1 8 1 5 0 106.076 110.297 -4.221 0.263 0.653 N51 C41 #7 H1 40 1 5 0 107.702 109.870 -2.168 0.075 0.719 C41 N41 #8 H414 1 8 23 0 104.724 109.062 -4.338 0.324 0.763 C41 N41 #8 H241 1 8 23 0 104.349 109.062 -4.713 0.384 0.763 H414 N41 #8 H241 23 8 23 0 103.993 105.998 -2.005 0.053 0.595 C41 N51 #11 C61 1 40 3 0 114.865 118.319 -3.454 0.270 1.007 C41 N51 #11 H2 1 40 28 0 113.137 112.374 0.763 0.009 0.689 C61 N51 #11 H2 3 40 28 0 118.411 114.808 3.603 0.194 0.700 N11 C61 #12 N51 9 3 40 0 122.314 128.078 -5.764 0.639 0.844 N11 C61 #12 C11_ 9 3 1 0 119.013 119.788 -0.775 0.013 0.978 N51 C61 #12 C11_ 40 3 1 0 118.656 118.457 0.199 0.001 0.979 C61 C11_ #13 H3 3 1 5 0 109.061 108.385 0.676 0.006 0.650 C61 C11_ #13 H4 3 1 5 0 110.565 108.385 2.180 0.067 0.650 C61 C11_ #13 H5 3 1 5 0 109.876 108.385 1.491 0.031 0.650 H3 C11_ #13 H4 5 1 5 0 109.137 108.836 0.301 0.001 0.516 H3 C11_ #13 H5 5 1 5 0 109.064 108.836 0.228 0.001 0.516 H4 C11_ #13 H5 5 1 5 0 109.113 108.836 0.277 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 12.7133 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C21 N11 #1 C61 3 9 3 1 117.066 5.578 -0.002 -0.010 0.300 C61 N11 #1 C21 3 9 3 1 117.066 5.578 0.002 0.010 0.300 N11 C21 #2 N21 9 3 40 1 116.042 -8.110 -0.002 0.014 0.300 N21 C21 #2 N11 40 3 9 1 116.042 -8.110 -0.014 0.086 0.300 N11 C21 #2 N31 9 3 9 1 125.329 5.235 -0.002 -0.009 0.300 N31 C21 #2 N11 9 3 9 1 125.329 5.235 0.000 -0.001 0.300 N21 C21 #2 N31 40 3 9 0 118.613 -9.465 -0.014 0.087 0.260 N31 C21 #2 N21 9 3 40 0 118.613 -9.465 0.000 0.005 0.680 C21 N21 #3 H121 3 40 28 0 112.057 -2.751 -0.014 0.022 0.228 H121 N21 #3 C21 28 40 3 0 112.057 -2.751 -0.007 0.005 0.104 C21 N21 #3 H221 3 40 28 0 112.332 -2.476 -0.014 0.020 0.228 H221 N21 #3 C21 28 40 3 0 112.332 -2.476 -0.007 0.005 0.104 H121 N21 #3 H221 28 40 28 0 114.568 5.408 -0.007 -0.009 0.094 H221 N21 #3 H121 28 40 28 0 114.568 5.408 -0.007 -0.010 0.094 C21 N31 #6 C41 3 9 1 0 115.077 8.668 0.000 -0.004 0.580 C41 N31 #6 C21 1 9 3 0 115.077 8.668 -0.017 -0.119 0.326 N31 C41 #7 N41 9 1 8 0 106.250 -7.830 -0.017 0.099 0.300 N41 C41 #7 N31 8 1 9 0 106.250 -7.830 -0.011 0.063 0.300 N31 C41 #7 N51 9 1 40 0 113.750 -2.978 -0.017 0.038 0.300 N51 C41 #7 N31 40 1 9 0 113.750 -2.978 -0.027 0.061 0.300 N31 C41 #7 H1 9 1 5 0 107.574 -2.320 -0.017 0.041 0.418 H1 C41 #7 N31 5 1 9 0 107.574 -2.320 0.005 -0.001 0.040 N41 C41 #7 N51 8 1 40 0 115.010 -8.952 -0.011 0.072 0.300 N51 C41 #7 N41 40 1 8 0 115.010 -8.952 -0.027 0.182 0.300 N41 C41 #7 H1 8 1 5 0 106.076 -4.221 -0.011 0.040 0.358 H1 C41 #7 N41 5 1 8 0 106.076 -4.221 0.005 -0.001 0.027 N51 C41 #7 H1 40 1 5 0 107.702 -2.168 -0.027 0.049 0.335 H1 C41 #7 N51 5 1 40 0 107.702 -2.168 0.005 -0.001 0.023 C41 N41 #8 H414 1 8 23 0 104.724 -4.338 -0.011 0.036 0.309 H414 N41 #8 C41 23 8 1 0 104.724 -4.338 -0.001 0.001 0.135 C41 N41 #8 H241 1 8 23 0 104.349 -4.713 -0.011 0.039 0.309 H241 N41 #8 C41 23 8 1 0 104.349 -4.713 -0.002 0.003 0.135 H414 N41 #8 H241 23 8 23 0 103.993 -2.005 -0.001 0.001 0.190 H241 N41 #8 H414 23 8 23 0 103.993 -2.005 -0.002 0.002 0.190 C41 N51 #11 C61 1 40 3 0 114.865 -3.454 -0.027 0.070 0.300 C61 N51 #11 C41 3 40 1 0 114.865 -3.454 -0.011 0.030 0.300 C41 N51 #11 H2 1 40 28 0 113.137 0.763 -0.027 -0.012 0.238 H2 N51 #11 C41 28 40 1 0 113.137 0.763 -0.007 -0.001 0.091 C61 N51 #11 H2 3 40 28 0 118.411 3.603 -0.011 -0.023 0.228 H2 N51 #11 C61 28 40 3 0 118.411 3.603 -0.007 -0.007 0.104 N11 C61 #12 N51 9 3 40 0 122.314 -5.764 0.002 -0.023 0.680 N51 C61 #12 N11 40 3 9 0 122.314 -5.764 -0.011 0.043 0.260 N11 C61 #12 C11_ 9 3 1 0 119.013 -0.775 0.002 -0.001 0.300 C11_ C61 #12 N11 1 3 9 0 119.013 -0.775 0.013 -0.008 0.300 N51 C61 #12 C11_ 40 3 1 0 118.656 0.199 -0.011 -0.002 0.300 C11_ C61 #12 N51 1 3 40 0 118.656 0.199 0.013 0.002 0.300 C61 C11_ #13 H3 3 1 5 0 109.061 0.676 0.013 0.003 0.157 H3 C11_ #13 C61 5 1 3 0 109.061 0.676 0.001 0.000 0.115 C61 C11_ #13 H4 3 1 5 0 110.565 2.180 0.013 0.011 0.157 H4 C11_ #13 C61 5 1 3 0 110.565 2.180 0.000 0.000 0.115 C61 C11_ #13 H5 3 1 5 0 109.876 1.491 0.013 0.008 0.157 H5 C11_ #13 C61 5 1 3 0 109.876 1.491 0.001 0.000 0.115 H3 C11_ #13 H4 5 1 5 0 109.137 0.301 0.001 0.000 0.115 H4 C11_ #13 H3 5 1 5 0 109.137 0.301 0.000 0.000 0.115 H3 C11_ #13 H5 5 1 5 0 109.064 0.228 0.001 0.000 0.115 H5 C11_ #13 H3 5 1 5 0 109.064 0.228 0.001 0.000 0.115 H4 C11_ #13 H5 5 1 5 0 109.113 0.277 0.000 0.000 0.115 H5 C11_ #13 H4 5 1 5 0 109.113 0.277 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9048 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N11 C21 N21 N31 #6 9 3 40 9 1.217 0.004 0.130 N11 C21 N31 N21 #3 9 3 9 40 -1.340 0.005 0.130 N21 C21 N31 N11 #1 40 3 9 9 1.245 0.004 0.130 C21 N21 H121 H221 #5 3 40 28 28 44.571 -0.305 -0.007 C21 N21 H221 H121 #4 3 40 28 28 -44.682 -0.306 -0.007 H121 N21 H221 C21 #2 28 40 28 3 45.658 -0.320 -0.007 C41 N41 H414 H241 #10 1 8 23 23 66.365 0.000 0.000 C41 N41 H241 H414 #9 1 8 23 23 -66.143 0.000 0.000 H414 N41 H241 C41 #7 23 8 23 1 65.941 0.000 0.000 C41 N51 C61 H2 #15 1 40 3 28 36.057 -0.143 -0.005 C41 N51 H2 C61 #12 1 40 28 3 -35.502 -0.138 -0.005 C61 N51 H2 C41 #7 3 40 28 1 37.384 -0.153 -0.005 N11 C61 N51 C11_ #13 9 3 40 1 -1.307 0.005 0.130 N11 C61 C11_ N51 #11 9 3 1 40 1.263 0.005 0.130 N51 C61 C11_ N11 #1 40 3 1 9 -1.259 0.005 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.3373 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N11 C21 #2 N21 #3 H121 9 3 40 28 2 -24.404 0.615 0.000 3.600 0.000 N11 C21 #2 N21 #3 H221 9 3 40 28 2 -155.054 0.640 0.000 3.600 0.000 N11 C21 #2 N31 #6 C41 9 3 9 1 0 -3.837 0.072 0.000 16.000 0.000 N11 C61 #12 N51 #11 C41 9 3 40 1 0 23.282 0.609 0.000 3.900 0.000 N11 C61 #12 N51 #11 H2 9 3 40 28 0 161.278 0.397 1.496 4.369 -0.417 N11 C61 #12 C11_ #13 H3 9 3 1 5 0 -102.594 0.623 0.000 0.400 0.300 N11 C61 #12 C11_ #13 H4 9 3 1 5 0 17.411 0.278 0.000 0.400 0.300 N11 C61 #12 C11_ #13 H5 9 3 1 5 0 137.909 0.418 0.000 0.400 0.300 C21 N11 #1 C61 #12 N51 3 9 3 40 0 3.098 0.047 0.000 16.000 0.000 C21 N11 #1 C61 #12 C11_ 3 9 3 1 0 -178.397 0.013 0.000 16.000 0.000 C21 N31 #6 C41 #7 N41 3 9 1 8 0 157.348 0.000 0.000 0.000 0.000 C21 N31 #6 C41 #7 N51 3 9 1 40 0 29.804 0.000 0.000 0.000 0.000 C21 N31 #6 C41 #7 H1 3 9 1 5 0 -89.393 -0.402 0.204 -0.335 -0.352 N21 C21 #2 N11 #1 C61 40 3 9 3 1 164.779 0.124 0.000 1.800 0.000 N21 C21 #2 N31 #6 C41 40 3 9 1 0 177.689 0.029 -0.758 18.216 -0.188 H121 N21 #3 C21 #2 N31 28 40 3 9 0 154.210 0.739 1.496 4.369 -0.417 H221 N21 #3 C21 #2 N31 28 40 3 9 0 23.560 1.854 1.496 4.369 -0.417 N31 C21 #2 N11 #1 C61 9 3 9 3 1 -13.730 0.101 0.000 1.800 0.000 N31 C41 #7 N41 #8 H414 9 1 8 23 0 45.746 -0.087 0.000 -0.300 0.500 N31 C41 #7 N41 #8 H241 9 1 8 23 0 -63.238 -0.236 0.000 -0.300 0.500 N31 C41 #7 N51 #11 C61 9 1 40 3 0 -39.109 0.068 0.000 0.000 0.250 N31 C41 #7 N51 #11 H2 9 1 40 28 0 -179.312 0.000 0.000 0.000 0.250 C41 N51 #11 C61 #12 C11_ 1 40 3 1 0 -155.228 0.685 0.000 3.900 0.000 N41 C41 #7 N51 #11 C61 8 1 40 3 0 -161.972 0.052 0.000 0.000 0.250 N41 C41 #7 N51 #11 H2 8 1 40 28 0 57.825 0.001 0.000 0.000 0.250 H414 N41 #8 C41 #7 N51 23 8 1 40 0 172.536 0.014 0.000 -0.300 0.500 H414 N41 #8 C41 #7 H1 23 8 1 5 0 -68.541 -0.467 -0.152 -0.440 0.357 H241 N41 #8 C41 #7 N51 23 8 1 40 0 63.553 -0.236 0.000 -0.300 0.500 H241 N41 #8 C41 #7 H1 23 8 1 5 0 -177.524 0.001 -0.152 -0.440 0.357 N51 C61 #12 C11_ #13 H3 40 3 1 5 0 75.966 0.426 0.000 0.400 0.300 N51 C61 #12 C11_ #13 H4 40 3 1 5 0 -164.029 0.080 0.000 0.400 0.300 N51 C61 #12 C11_ #13 H5 40 3 1 5 0 -43.531 0.242 0.000 0.400 0.300 C61 N51 #11 C41 #7 H1 3 40 1 5 0 80.015 0.063 0.000 0.000 0.250 C11_ C61 #12 N51 #11 H2 1 3 40 28 0 -17.232 0.342 0.000 3.900 0.000 H1 C41 #7 N51 #11 H2 5 1 40 28 0 -60.188 -0.073 0.000 -0.097 0.203 TOTAL TORSION STRAIN ENERGY = 7.0284 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -309.855 10.295 20.959 -10.664 -325.053 4.902 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H121 #4 N11 #1 2.394 -0.014 0.041 -0.055 -26.943 2.561 0.018 N31 #6 H221 #5 2.403 -0.014 0.039 -0.054 -28.269 2.561 0.018 C41 #7 N11 #1 2.696 2.557 3.979 -1.422 -53.059 3.867 0.069 C41 #7 N21 #3 3.568 -0.033 0.223 -0.256 -51.795 3.914 0.070 N41 #8 N11 #1 4.041 -0.068 0.048 -0.116 53.120 3.917 0.071 N41 #8 C21 #2 3.460 0.062 0.424 -0.363 -49.939 4.006 0.070 N41 #8 N21 #3 4.554 -0.046 0.012 -0.057 60.690 3.962 0.072 H414 #9 C21 #2 3.606 -0.026 0.010 -0.036 23.246 3.299 0.033 H414 #9 N31 #6 2.324 -0.007 0.059 -0.066 -26.282 2.561 0.018 H241 #10 C21 #2 3.510 -0.029 0.015 -0.044 23.876 3.299 0.033 H241 #10 N31 #6 2.460 -0.016 0.029 -0.046 -24.865 2.561 0.018 N51 #11 C21 #2 2.640 3.851 5.687 -1.836 -53.924 3.938 0.070 N51 #11 N21 #3 3.975 -0.071 0.055 -0.125 57.445 3.890 0.072 N51 #11 H241 #10 2.598 -0.017 0.018 -0.035 -27.731 2.602 0.017 C61 #12 N21 #3 3.463 0.021 0.343 -0.322 -26.456 3.938 0.070 C61 #12 H121 #4 3.614 -0.026 0.010 -0.036 15.916 3.299 0.033 C61 #12 N31 #6 2.710 2.582 4.009 -1.427 -27.570 3.892 0.069 C61 #12 N41 #8 3.611 -0.020 0.255 -0.275 -29.566 4.006 0.070 C11_ #13 C21 #2 3.657 -0.043 0.185 -0.228 2.914 3.961 0.068 C11_ #13 N31 #6 4.213 -0.056 0.023 -0.079 -3.307 3.867 0.069 C11_ #13 C41 #7 3.695 -0.054 0.151 -0.205 3.590 3.938 0.068 H1 #14 N11 #1 3.074 0.007 0.149 -0.142 0.000 3.489 0.031 H1 #14 C21 #2 2.795 0.301 0.602 -0.300 0.000 3.633 0.027 H1 #14 H414 #9 2.310 0.066 0.211 -0.145 0.000 2.792 0.021 H1 #14 H241 #10 2.854 -0.021 0.016 -0.037 0.000 2.792 0.021 H1 #14 C61 #12 2.751 0.377 0.709 -0.333 0.000 3.633 0.027 H2 #15 N41 #8 2.675 -0.017 0.015 -0.032 -36.189 2.657 0.017 H2 #15 C11_ #13 2.618 0.201 0.484 -0.284 2.278 3.276 0.033 H2 #15 H1 #14 2.369 0.035 0.157 -0.123 0.000 2.792 0.021 H3 #16 N11 #1 3.008 0.029 0.193 -0.164 0.000 3.489 0.031 H3 #16 N51 #11 2.865 0.161 0.406 -0.245 0.000 3.563 0.030 H3 #16 H2 #15 2.771 -0.021 0.023 -0.044 0.000 2.792 0.021 H4 #17 N11 #1 2.539 0.708 1.195 -0.487 0.000 3.489 0.031 H4 #17 C21 #2 3.887 -0.024 0.011 -0.035 0.000 3.633 0.027 H4 #17 N51 #11 3.357 -0.025 0.063 -0.088 0.000 3.563 0.030 H5 #18 N11 #1 3.214 -0.019 0.087 -0.107 0.000 3.489 0.031 H5 #18 N51 #11 2.663 0.484 0.875 -0.391 0.000 3.563 0.030 H5 #18 H2 #15 2.574 -0.013 0.059 -0.072 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (RS)-6-ACETOXY-3,6-DIMETHYLBICYCLO(3.1.0)HEX-3-EN-2-ONE 981051414 New Structure Name/Conformational Index: FOVJIJ RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CR O2 #2 OC=O O3 #3 O=CO C1 #4 CR3R C2 #5 C=OR C3 #6 C=C C4 #7 C=C C5 #8 CR3R C6 #9 CR C7 #10 CR3R C8 #11 CR C9 #12 COO C10 #13 CR H1 #14 HC H4 #15 HC H5 #16 HC H61 #17 HC H62 #18 HC H63 #19 HC H81 #20 HC H82 #21 HC H83 #22 HC H101 #23 HC H102 #24 HC H103 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 O3 #3 7 C1 #4 22 C2 #5 3 C3 #6 2 C4 #7 2 C5 #8 22 C6 #9 1 C7 #10 22 C8 #11 1 C9 #12 3 C10 #13 1 H1 #14 5 H4 #15 5 H5 #16 5 H61 #17 5 H62 #18 5 H63 #19 5 H81 #20 5 H82 #21 5 H83 #22 5 H101 #23 5 H102 #24 5 H103 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 H1 #14 0.000 H4 #15 0.000 H5 #16 0.000 H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.298 O3 #3 -0.570 C1 #4 -0.100 C2 #5 0.556 C3 #6 -0.124 C4 #7 -0.190 C5 #8 -0.060 C6 #9 0.138 C7 #10 0.053 C8 #11 0.095 C9 #12 0.659 C10 #13 0.061 H1 #14 0.100 H4 #15 0.150 H5 #16 0.100 H61 #17 0.000 H62 #18 0.000 H63 #19 0.000 H81 #20 0.000 H82 #21 0.000 H83 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 22.56616 Bond Stretching 1.12358 Angle Bending 16.19384 Out-of-Plane Bending 0.00674 Stretch-Bend -1.02651 Bond Torsion Rotatable Bonds -1.61388 Ring Bonds 4.76849 Total Torsion 3.15461 Nonbonded vdW Repulsion 25.03069 vdW Attraction -17.84187 Net vdW 7.18882 Electrostatic -4.07491 RMS gradient = 3.34E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #5 7 3 0 1.217 1.222 -0.005 0.024 12.950 O2 #2 C7 #10 6 22 0 1.451 1.433 0.018 0.100 4.556 O2 #2 C9 #12 6 3 0 1.365 1.355 0.010 0.040 5.801 O3 #3 C9 #12 7 3 0 1.223 1.222 0.001 0.001 12.950 C1 #4 C2 #5 22 3 0 1.487 1.465 0.022 0.158 4.593 C1 #4 C5 #8 22 22 0 1.529 1.499 0.030 0.242 3.969 C1 #4 C7 #10 22 22 0 1.512 1.499 0.013 0.044 3.969 C1 #4 H1 #14 22 5 0 1.082 1.082 0.000 0.000 5.191 C2 #5 C3 #6 3 2 1 1.484 1.468 0.016 0.081 4.565 C3 #6 C4 #7 2 2 0 1.344 1.333 0.011 0.083 9.505 C3 #6 C6 #9 2 1 0 1.477 1.482 -0.005 0.009 4.539 C4 #7 C5 #8 2 22 0 1.471 1.448 0.023 0.172 4.926 C4 #7 H4 #15 2 5 0 1.084 1.083 0.001 0.000 5.170 C5 #8 C7 #10 22 22 0 1.512 1.499 0.013 0.048 3.969 C5 #8 H5 #16 22 5 0 1.083 1.082 0.001 0.000 5.191 C6 #9 H61 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #9 H62 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #9 H63 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #10 C8 #11 22 1 0 1.501 1.482 0.019 0.107 4.286 C8 #11 H81 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #11 H82 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #11 H83 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #12 C10 #13 3 1 0 1.498 1.492 0.006 0.010 4.190 C10 #13 H101 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #13 H102 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #13 H103 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.1236 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C7 O2 #2 C9 22 6 3 0 117.848 113.491 4.357 0.536 1.328 C2 C1 #4 C5 3 22 22 0 105.726 119.252 -13.526 3.779 0.861 C2 C1 #4 C7 3 22 22 0 123.446 119.252 4.194 0.322 0.861 C2 C1 #4 H1 3 22 5 0 115.905 116.738 -0.833 0.009 0.559 C5 C1 #4 C7 22 22 22 3 59.643 60.000 -0.357 0.000 0.171 C5 C1 #4 H1 22 22 5 0 118.207 117.875 0.332 0.001 0.583 C7 C1 #4 H1 22 22 5 0 118.553 117.875 0.678 0.006 0.583 O1 C2 #5 C1 7 3 22 0 124.357 121.851 2.506 0.148 1.093 O1 C2 #5 C3 7 3 2 1 126.631 122.623 4.008 0.320 0.936 C1 C2 #5 C3 22 3 2 1 109.011 113.027 -4.016 0.352 0.969 C2 C3 #6 C4 3 2 2 1 106.275 111.297 -5.022 0.312 0.545 C2 C3 #6 C6 3 2 1 1 122.781 116.104 6.677 0.650 0.698 C4 C3 #6 C6 2 2 1 0 130.923 122.141 8.782 1.067 0.672 C3 C4 #7 C5 2 2 22 0 115.895 126.820 -10.925 2.278 0.809 C3 C4 #7 H4 2 2 5 0 123.283 121.004 2.279 0.060 0.535 C5 C4 #7 H4 22 2 5 0 120.820 120.000 0.820 0.008 0.534 C1 C5 #8 C4 22 22 2 0 103.051 118.260 -15.209 4.936 0.880 C1 C5 #8 C7 22 22 22 3 59.606 60.000 -0.394 0.001 0.171 C1 C5 #8 H5 22 22 5 0 118.106 117.875 0.231 0.001 0.583 C4 C5 #8 C7 2 22 22 0 122.890 118.260 4.630 0.400 0.880 C4 C5 #8 H5 2 22 5 0 116.541 115.869 0.672 0.006 0.573 C7 C5 #8 H5 22 22 5 0 119.281 117.875 1.406 0.025 0.583 C3 C6 #9 H61 2 1 5 0 110.529 110.292 0.237 0.001 0.632 C3 C6 #9 H62 2 1 5 0 111.324 110.292 1.032 0.015 0.632 C3 C6 #9 H63 2 1 5 0 110.582 110.292 0.290 0.001 0.632 H61 C6 #9 H62 5 1 5 0 107.943 108.836 -0.893 0.009 0.516 H61 C6 #9 H63 5 1 5 0 108.436 108.836 -0.400 0.002 0.516 H62 C6 #9 H63 5 1 5 0 107.917 108.836 -0.919 0.010 0.516 O2 C7 #10 C1 6 22 22 0 113.856 115.942 -2.086 0.109 1.124 O2 C7 #10 C5 6 22 22 0 116.164 115.942 0.222 0.001 1.124 O2 C7 #10 C8 6 22 1 0 113.046 113.545 -0.499 0.006 1.179 C1 C7 #10 C5 22 22 22 3 60.751 60.000 0.751 0.002 0.171 C1 C7 #10 C8 22 22 1 0 120.506 118.246 2.260 0.096 0.871 C5 C7 #10 C8 22 22 1 0 122.815 118.246 4.569 0.386 0.871 C7 C8 #11 H81 22 1 5 0 109.831 110.380 -0.549 0.004 0.618 C7 C8 #11 H82 22 1 5 0 110.484 110.380 0.104 0.000 0.618 C7 C8 #11 H83 22 1 5 0 113.533 110.380 3.153 0.132 0.618 H81 C8 #11 H82 5 1 5 0 107.951 108.836 -0.885 0.009 0.516 H81 C8 #11 H83 5 1 5 0 107.439 108.836 -1.397 0.022 0.516 H82 C8 #11 H83 5 1 5 0 107.400 108.836 -1.436 0.024 0.516 O2 C9 #12 O3 6 3 7 0 125.662 124.425 1.237 0.038 1.155 O2 C9 #12 C10 6 3 1 0 109.830 109.716 0.114 0.000 1.043 O3 C9 #12 C10 7 3 1 0 124.506 124.410 0.096 0.000 0.938 C9 C10 #13 H101 3 1 5 0 109.814 108.385 1.429 0.029 0.650 C9 C10 #13 H102 3 1 5 0 109.343 108.385 0.958 0.013 0.650 C9 C10 #13 H103 3 1 5 0 109.837 108.385 1.452 0.030 0.650 H101 C10 #13 H102 5 1 5 0 108.649 108.836 -0.187 0.000 0.516 H101 C10 #13 H103 5 1 5 0 110.655 108.836 1.819 0.037 0.516 H102 C10 #13 H103 5 1 5 0 108.510 108.836 -0.326 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 16.1938 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C7 O2 #2 C9 22 6 3 0 117.848 4.357 0.018 0.058 0.300 C9 O2 #2 C7 3 6 22 0 117.848 4.357 0.010 0.033 0.300 C2 C1 #4 C5 3 22 22 0 105.726 -13.526 0.022 -0.228 0.300 C5 C1 #4 C2 22 22 3 0 105.726 -13.526 0.030 -0.305 0.300 C2 C1 #4 C7 3 22 22 0 123.446 4.194 0.022 0.071 0.300 C7 C1 #4 C2 22 22 3 0 123.446 4.194 0.013 0.040 0.300 C2 C1 #4 H1 3 22 5 0 115.905 -0.833 0.022 -0.014 0.300 H1 C1 #4 C2 5 22 3 0 115.905 -0.833 0.000 0.000 0.100 C5 C1 #4 H1 22 22 5 0 118.207 0.332 0.030 0.003 0.108 H1 C1 #4 C5 5 22 22 0 118.207 0.332 0.000 0.000 0.181 C7 C1 #4 H1 22 22 5 0 118.553 0.678 0.013 0.002 0.108 H1 C1 #4 C7 5 22 22 0 118.553 0.678 0.000 0.000 0.181 O1 C2 #5 C1 7 3 22 0 124.357 2.506 -0.005 -0.010 0.300 C1 C2 #5 O1 22 3 7 0 124.357 2.506 0.022 0.042 0.300 O1 C2 #5 C3 7 3 2 1 126.631 4.008 -0.005 -0.040 0.794 C3 C2 #5 O1 2 3 7 1 126.631 4.008 0.016 0.034 0.214 C1 C2 #5 C3 22 3 2 1 109.011 -4.016 0.022 -0.068 0.300 C3 C2 #5 C1 2 3 22 1 109.011 -4.016 0.016 -0.048 0.300 C2 C3 #6 C4 3 2 2 2 106.275 -5.022 0.016 -0.023 0.112 C4 C3 #6 C2 2 2 3 2 106.275 -5.022 0.011 -0.022 0.155 C2 C3 #6 C6 3 2 1 2 122.781 6.677 0.016 0.078 0.292 C6 C3 #6 C2 1 2 3 2 122.781 6.677 -0.005 -0.022 0.244 C4 C3 #6 C6 2 2 1 0 130.923 8.782 0.011 0.051 0.207 C6 C3 #6 C4 1 2 2 0 130.923 8.782 -0.005 -0.024 0.203 C3 C4 #7 C5 2 2 22 0 115.895 -10.925 0.011 -0.092 0.300 C5 C4 #7 C3 22 2 2 0 115.895 -10.925 0.023 -0.185 0.300 C3 C4 #7 H4 2 2 5 0 123.283 2.279 0.011 0.013 0.207 H4 C4 #7 C3 5 2 2 0 123.283 2.279 0.001 0.001 0.157 C5 C4 #7 H4 22 2 5 0 120.820 0.820 0.023 0.014 0.300 H4 C4 #7 C5 5 2 22 0 120.820 0.820 0.001 0.000 0.100 C1 C5 #8 C4 22 22 2 0 103.051 -15.209 0.030 -0.343 0.300 C4 C5 #8 C1 2 22 22 0 103.051 -15.209 0.023 -0.258 0.300 C1 C5 #8 H5 22 22 5 0 118.106 0.231 0.030 0.002 0.108 H5 C5 #8 C1 5 22 22 0 118.106 0.231 0.001 0.000 0.181 C4 C5 #8 C7 2 22 22 0 122.890 4.630 0.023 0.079 0.300 C7 C5 #8 C4 22 22 2 0 122.890 4.630 0.013 0.046 0.300 C4 C5 #8 H5 2 22 5 0 116.541 0.672 0.023 0.011 0.300 H5 C5 #8 C4 5 22 2 0 116.541 0.672 0.001 0.000 0.100 C7 C5 #8 H5 22 22 5 0 119.281 1.406 0.013 0.005 0.108 H5 C5 #8 C7 5 22 22 0 119.281 1.406 0.001 0.001 0.181 C3 C6 #9 H61 2 1 5 0 110.529 0.237 -0.005 -0.001 0.234 H61 C6 #9 C3 5 1 2 0 110.529 0.237 0.001 0.000 0.088 C3 C6 #9 H62 2 1 5 0 111.324 1.032 -0.005 -0.003 0.234 H62 C6 #9 C3 5 1 2 0 111.324 1.032 0.002 0.000 0.088 C3 C6 #9 H63 2 1 5 0 110.582 0.290 -0.005 -0.001 0.234 H63 C6 #9 C3 5 1 2 0 110.582 0.290 0.001 0.000 0.088 H61 C6 #9 H62 5 1 5 0 107.943 -0.893 0.001 0.000 0.115 H62 C6 #9 H61 5 1 5 0 107.943 -0.893 0.002 0.000 0.115 H61 C6 #9 H63 5 1 5 0 108.436 -0.400 0.001 0.000 0.115 H63 C6 #9 H61 5 1 5 0 108.436 -0.400 0.001 0.000 0.115 H62 C6 #9 H63 5 1 5 0 107.917 -0.919 0.002 0.000 0.115 H63 C6 #9 H62 5 1 5 0 107.917 -0.919 0.001 0.000 0.115 O2 C7 #10 C1 6 22 22 0 113.856 -2.086 0.018 -0.028 0.300 C1 C7 #10 O2 22 22 6 0 113.856 -2.086 0.013 -0.020 0.300 O2 C7 #10 C5 6 22 22 0 116.164 0.222 0.018 0.003 0.300 C5 C7 #10 O2 22 22 6 0 116.164 0.222 0.013 0.002 0.300 O2 C7 #10 C8 6 22 1 0 113.046 -0.499 0.018 -0.007 0.300 C8 C7 #10 O2 1 22 6 0 113.046 -0.499 0.019 -0.007 0.300 C1 C7 #10 C8 22 22 1 0 120.506 2.260 0.013 0.003 0.039 C8 C7 #10 C1 1 22 22 0 120.506 2.260 0.019 0.021 0.199 C5 C7 #10 C8 22 22 1 0 122.815 4.569 0.013 0.006 0.039 C8 C7 #10 C5 1 22 22 0 122.815 4.569 0.019 0.043 0.199 C7 C8 #11 H81 22 1 5 0 109.831 -0.549 0.019 -0.007 0.267 H81 C8 #11 C7 5 1 22 0 109.831 -0.549 0.002 0.000 0.055 C7 C8 #11 H82 22 1 5 0 110.484 0.104 0.019 0.001 0.267 H82 C8 #11 C7 5 1 22 0 110.484 0.104 0.001 0.000 0.055 C7 C8 #11 H83 22 1 5 0 113.533 3.153 0.019 0.040 0.267 H83 C8 #11 C7 5 1 22 0 113.533 3.153 0.000 0.000 0.055 H81 C8 #11 H82 5 1 5 0 107.951 -0.885 0.002 -0.001 0.115 H82 C8 #11 H81 5 1 5 0 107.951 -0.885 0.001 0.000 0.115 H81 C8 #11 H83 5 1 5 0 107.439 -1.397 0.002 -0.001 0.115 H83 C8 #11 H81 5 1 5 0 107.439 -1.397 0.000 0.000 0.115 H82 C8 #11 H83 5 1 5 0 107.400 -1.436 0.001 -0.001 0.115 H83 C8 #11 H82 5 1 5 0 107.400 -1.436 0.000 0.000 0.115 O2 C9 #12 O3 6 3 7 0 125.662 1.237 0.010 0.015 0.494 O3 C9 #12 O2 7 3 6 0 125.662 1.237 0.001 0.002 0.578 O2 C9 #12 C10 6 3 1 0 109.830 0.114 0.010 0.002 0.732 C10 C9 #12 O2 1 3 6 0 109.830 0.114 0.006 0.001 0.338 O3 C9 #12 C10 7 3 1 0 124.506 0.096 0.001 0.000 0.856 C10 C9 #12 O3 1 3 7 0 124.506 0.096 0.006 0.000 0.154 C9 C10 #13 H101 3 1 5 0 109.814 1.429 0.006 0.003 0.157 H101 C10 #13 C9 5 1 3 0 109.814 1.429 0.000 0.000 0.115 C9 C10 #13 H102 3 1 5 0 109.343 0.958 0.006 0.002 0.157 H102 C10 #13 C9 5 1 3 0 109.343 0.958 0.001 0.000 0.115 C9 C10 #13 H103 3 1 5 0 109.837 1.452 0.006 0.003 0.157 H103 C10 #13 C9 5 1 3 0 109.837 1.452 0.000 0.000 0.115 H101 C10 #13 H102 5 1 5 0 108.649 -0.187 0.000 0.000 0.115 H102 C10 #13 H101 5 1 5 0 108.649 -0.187 0.001 0.000 0.115 H101 C10 #13 H103 5 1 5 0 110.655 1.819 0.000 0.000 0.115 H103 C10 #13 H101 5 1 5 0 110.655 1.819 0.000 0.000 0.115 H102 C10 #13 H103 5 1 5 0 108.510 -0.326 0.001 0.000 0.115 H103 C10 #13 H102 5 1 5 0 108.510 -0.326 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0265 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C2 C1 C3 #6 7 3 22 2 -0.433 0.001 0.130 O1 C2 C3 C1 #4 7 3 2 22 0.446 0.001 0.130 C1 C2 C3 O1 #1 22 3 2 7 -0.378 0.000 0.130 C2 C3 C4 C6 #9 3 2 2 1 1.253 0.001 0.026 C2 C3 C6 C4 #7 3 2 1 2 -1.431 0.001 0.026 C4 C3 C6 C2 #5 2 2 1 3 1.592 0.001 0.026 C3 C4 C5 H4 #15 2 2 22 5 -0.387 0.000 0.020 C3 C4 H4 C5 #8 2 2 5 22 0.416 0.000 0.020 C5 C4 H4 C3 #6 22 2 5 2 -0.405 0.000 0.020 O2 C9 O3 C10 #13 6 3 7 1 0.423 0.001 0.141 O2 C9 C10 O3 #3 6 3 1 7 -0.366 0.000 0.141 O3 C9 C10 O2 #2 7 3 1 6 0.418 0.001 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0067 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #5 C1 #4 C5 7 3 22 22 0 -178.703 0.001 0.000 0.400 0.400 O1 C2 #5 C1 #4 C7 7 3 22 22 0 -115.014 0.722 0.000 0.400 0.400 O1 C2 #5 C1 #4 H1 7 3 22 5 0 48.246 0.259 0.000 0.400 0.400 O1 C2 #5 C3 #6 C4 7 3 2 2 1 178.361 0.002 0.362 1.978 0.000 O1 C2 #5 C3 #6 C6 7 3 2 1 1 -0.148 -0.719 -0.401 2.028 -0.318 O2 C7 #10 C1 #4 C2 6 22 22 3 0 162.843 0.044 0.000 0.000 0.236 O2 C7 #10 C1 #4 C5 6 22 22 22 0 -107.754 0.213 0.000 0.000 0.236 O2 C7 #10 C1 #4 H1 6 22 22 5 0 -0.002 0.236 0.000 0.000 0.236 O2 C7 #10 C5 #8 C1 6 22 22 22 0 103.966 0.197 0.000 0.000 0.236 O2 C7 #10 C5 #8 C4 6 22 22 2 0 -169.906 0.016 0.000 0.000 0.236 O2 C7 #10 C5 #8 H5 6 22 22 5 0 -3.328 0.234 0.000 0.000 0.236 O2 C7 #10 C8 #11 H81 6 22 1 5 0 -53.401 0.007 0.000 0.000 0.236 O2 C7 #10 C8 #11 H82 6 22 1 5 0 65.576 0.005 0.000 0.000 0.236 O2 C7 #10 C8 #11 H83 6 22 1 5 0 -173.701 0.006 0.000 0.000 0.236 O2 C9 #12 C10 #13 H101 6 3 1 5 0 62.028 -0.486 0.000 -0.624 0.330 O2 C9 #12 C10 #13 H102 6 3 1 5 0 -178.849 0.000 0.000 -0.624 0.330 O2 C9 #12 C10 #13 H103 6 3 1 5 0 -59.881 -0.467 0.000 -0.624 0.330 O3 C9 #12 O2 #2 C7 7 3 6 22 0 -1.953 0.308 0.700 6.500 -0.400 O3 C9 #12 C10 #13 H101 7 3 1 5 0 -117.529 -0.623 0.659 -1.407 0.308 O3 C9 #12 C10 #13 H102 7 3 1 5 0 1.595 0.965 0.659 -1.407 0.308 O3 C9 #12 C10 #13 H103 7 3 1 5 0 120.563 -0.573 0.659 -1.407 0.308 C1 C2 #5 C3 #6 C4 22 3 2 2 1 -2.110 0.003 0.000 2.500 0.000 C1 C2 #5 C3 #6 C6 22 3 2 1 1 179.381 0.000 0.000 2.500 0.000 C1 C5 #8 C4 #7 C3 22 22 2 2 0 -0.584 0.000 0.000 0.000 0.000 C1 C5 #8 C4 #7 H4 22 22 2 5 0 179.866 0.000 0.000 0.000 0.000 C1 C5 #8 C7 #10 C8 22 22 22 1 0 -109.339 0.218 0.000 0.000 0.236 C1 C7 #10 O2 #2 C9 22 22 6 3 0 139.195 0.167 0.000 0.000 0.217 C1 C7 #10 C5 #8 C4 22 22 22 2 0 86.128 0.094 0.000 0.000 0.236 C1 C7 #10 C5 #8 H5 22 22 22 5 0 -107.294 0.211 0.000 0.000 0.236 C1 C7 #10 C8 #11 H81 22 22 1 5 0 86.132 0.094 0.000 0.000 0.236 C1 C7 #10 C8 #11 H82 22 22 1 5 0 -154.890 0.088 0.000 0.000 0.236 C1 C7 #10 C8 #11 H83 22 22 1 5 0 -34.168 0.092 0.000 0.000 0.236 C2 C1 #4 C5 #8 C4 3 22 22 2 0 -0.771 0.236 0.000 0.000 0.236 C2 C1 #4 C5 #8 C7 3 22 22 22 0 119.910 0.236 0.000 0.000 0.236 C2 C1 #4 C5 #8 H5 3 22 22 5 0 -130.848 0.217 0.000 0.000 0.236 C2 C1 #4 C7 #10 C5 3 22 22 22 0 -89.403 0.114 0.000 0.000 0.236 C2 C1 #4 C7 #10 C8 3 22 22 1 0 23.611 0.157 0.000 0.000 0.236 C2 C3 #6 C4 #7 C5 3 2 2 22 0 1.680 0.010 0.000 12.000 0.000 C2 C3 #6 C4 #7 H4 3 2 2 5 0 -178.782 0.005 0.000 12.000 0.000 C2 C3 #6 C6 #9 H61 3 2 1 5 2 -61.837 0.000 0.000 0.000 -0.108 C2 C3 #6 C6 #9 H62 3 2 1 5 2 178.208 0.000 0.000 0.000 -0.108 C2 C3 #6 C6 #9 H63 3 2 1 5 2 58.251 0.000 0.000 0.000 -0.108 C3 C2 #5 C1 #4 C5 2 3 22 22 2 1.756 0.000 0.000 0.000 0.000 C3 C2 #5 C1 #4 C7 2 3 22 22 2 65.444 0.000 0.000 0.000 0.000 C3 C2 #5 C1 #4 H1 2 3 22 5 2 -131.296 0.000 0.000 0.000 0.000 C3 C4 #7 C5 #8 C7 2 2 22 22 0 -62.642 0.000 0.000 0.000 0.000 C3 C4 #7 C5 #8 H5 2 2 22 5 0 130.438 0.000 0.000 0.000 0.000 C4 C3 #6 C6 #9 H61 2 2 1 5 0 120.057 -0.717 0.501 -0.410 -0.535 C4 C3 #6 C6 #9 H62 2 2 1 5 0 0.102 -0.034 0.501 -0.410 -0.535 C4 C3 #6 C6 #9 H63 2 2 1 5 0 -119.855 -0.718 0.501 -0.410 -0.535 C4 C5 #8 C1 #4 C7 2 22 22 22 0 -120.682 0.236 0.000 0.000 0.236 C4 C5 #8 C1 #4 H1 2 22 22 5 0 130.993 0.217 0.000 0.000 0.236 C4 C5 #8 C7 #10 C8 2 22 22 1 0 -23.211 0.159 0.000 0.000 0.236 C5 C1 #4 C7 #10 C8 22 22 22 1 0 113.014 0.228 0.000 0.000 0.236 C5 C4 #7 C3 #6 C6 22 2 2 1 0 -179.979 0.000 0.000 12.000 0.000 C5 C7 #10 O2 #2 C9 22 22 6 3 0 71.404 0.019 0.000 0.000 0.217 C5 C7 #10 C1 #4 H1 22 22 22 5 0 107.752 0.213 0.000 0.000 0.236 C5 C7 #10 C8 #11 H81 22 22 1 5 0 158.982 0.065 0.000 0.000 0.236 C5 C7 #10 C8 #11 H82 22 22 1 5 0 -82.040 0.070 0.000 0.000 0.236 C5 C7 #10 C8 #11 H83 22 22 1 5 0 38.682 0.066 0.000 0.000 0.236 C6 C3 #6 C4 #7 H4 1 2 2 5 0 -0.441 0.001 0.000 12.000 0.000 C7 O2 #2 C9 #12 C10 22 6 3 1 0 178.497 0.004 0.000 5.500 0.000 C7 C1 #4 C5 #8 H5 22 22 22 5 0 109.242 0.218 0.000 0.000 0.236 C7 C5 #8 C1 #4 H1 22 22 22 5 0 -108.326 0.215 0.000 0.000 0.236 C7 C5 #8 C4 #7 H4 22 22 2 5 0 117.808 0.000 0.000 0.000 0.000 C8 C7 #10 O2 #2 C9 1 22 6 3 0 -78.496 0.047 0.000 0.000 0.217 C8 C7 #10 C1 #4 H1 1 22 22 5 0 -139.234 0.181 0.000 0.000 0.236 C8 C7 #10 C5 #8 H5 1 22 22 5 0 143.367 0.158 0.000 0.000 0.236 H1 C1 #4 C5 #8 H5 5 22 22 5 0 0.916 0.236 0.000 0.000 0.236 H4 C4 #7 C5 #8 H5 5 2 22 5 0 -49.112 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.1546 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 1.500 7.189 25.031 -17.842 -4.075 -1.614 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 O3 #3 4.075 -0.055 0.024 -0.080 4.589 3.776 0.066 C2 #5 O2 #2 3.868 -0.066 0.053 -0.119 -10.524 3.799 0.067 C4 #7 O1 #1 3.439 0.020 0.303 -0.283 7.730 3.916 0.061 C4 #7 O2 #2 3.885 -0.063 0.074 -0.137 3.584 3.936 0.063 C4 #7 O3 #3 4.214 -0.052 0.023 -0.075 8.434 3.916 0.061 C5 #8 O1 #1 3.582 -0.057 0.128 -0.185 2.345 3.776 0.066 C5 #8 O3 #3 3.153 0.165 0.588 -0.424 3.545 3.776 0.066 C6 #9 O1 #1 3.021 0.344 0.882 -0.538 -6.388 3.747 0.067 C6 #9 C1 #4 3.830 -0.065 0.104 -0.169 -0.887 3.961 0.068 C6 #9 C5 #8 3.830 -0.065 0.104 -0.169 -0.532 3.961 0.068 C7 #10 O1 #1 3.566 -0.055 0.135 -0.191 -2.081 3.776 0.066 C7 #10 O3 #3 2.771 1.348 2.320 -0.972 -2.667 3.776 0.066 C7 #10 C3 #6 3.154 0.722 1.448 -0.727 -0.510 4.095 0.067 C7 #10 C6 #9 4.563 -0.043 0.011 -0.053 0.527 3.961 0.068 C8 #11 O1 #1 3.867 -0.064 0.044 -0.108 -4.591 3.747 0.067 C8 #11 O3 #3 3.251 0.048 0.383 -0.335 -5.447 3.747 0.067 C8 #11 C2 #5 3.137 0.478 1.094 -0.616 4.125 3.961 0.068 C8 #11 C3 #6 3.476 0.093 0.467 -0.374 -1.108 4.075 0.067 C8 #11 C4 #7 3.164 0.638 1.323 -0.686 -1.399 4.075 0.067 C9 #12 C1 #4 3.631 -0.032 0.217 -0.248 -4.459 3.984 0.068 C9 #12 C4 #7 4.451 -0.055 0.023 -0.077 -9.237 4.095 0.067 C9 #12 C5 #8 3.138 0.522 1.161 -0.638 -3.089 3.984 0.068 C9 #12 C8 #11 3.140 0.470 1.082 -0.612 4.888 3.961 0.068 C10 #13 C5 #8 4.475 -0.047 0.014 -0.061 -0.269 3.961 0.068 C10 #13 C7 #10 3.708 -0.053 0.156 -0.209 0.214 3.961 0.068 C10 #13 C8 #11 4.421 -0.048 0.015 -0.063 0.430 3.938 0.068 H1 #14 O1 #1 2.768 0.070 0.288 -0.218 -5.038 3.280 0.036 H1 #14 O2 #2 2.643 0.234 0.548 -0.313 -2.756 3.325 0.035 H1 #14 C3 #6 3.270 0.024 0.153 -0.129 -0.929 3.793 0.025 H1 #14 C4 #7 3.222 0.039 0.181 -0.142 -1.446 3.793 0.025 H1 #14 C8 #11 3.497 -0.027 0.040 -0.068 0.667 3.599 0.028 H1 #14 C9 #12 3.837 -0.025 0.014 -0.038 5.629 3.633 0.027 H4 #15 C1 #4 3.388 -0.020 0.066 -0.087 -1.086 3.633 0.027 H4 #15 C2 #5 3.313 -0.013 0.087 -0.100 6.171 3.633 0.027 H4 #15 C6 #9 2.914 0.135 0.356 -0.221 1.742 3.599 0.028 H4 #15 C7 #10 3.419 -0.022 0.059 -0.082 0.571 3.633 0.027 H4 #15 C8 #11 3.817 -0.025 0.013 -0.038 1.224 3.599 0.028 H5 #16 O2 #2 2.706 0.153 0.422 -0.269 -2.693 3.325 0.035 H5 #16 O3 #3 3.037 -0.024 0.095 -0.119 -6.131 3.280 0.036 H5 #16 C2 #5 3.274 -0.008 0.101 -0.108 4.163 3.633 0.027 H5 #16 C3 #6 3.222 0.039 0.181 -0.142 -0.942 3.793 0.025 H5 #16 C8 #11 3.542 -0.028 0.034 -0.062 0.659 3.599 0.028 H5 #16 C9 #12 3.041 0.065 0.240 -0.174 7.080 3.633 0.027 H5 #16 H1 #14 2.551 0.024 0.140 -0.116 0.958 2.970 0.022 H5 #16 H4 #15 2.631 0.002 0.097 -0.095 1.393 2.970 0.022 H61 #17 O1 #1 3.073 -0.028 0.082 -0.111 0.000 3.280 0.036 H61 #17 C2 #5 2.915 0.155 0.385 -0.229 0.000 3.633 0.027 H61 #17 C4 #7 3.262 0.026 0.157 -0.131 0.000 3.793 0.025 H62 #18 C2 #5 3.509 -0.026 0.043 -0.069 0.000 3.633 0.027 H62 #18 C4 #7 2.755 0.571 0.959 -0.388 0.000 3.793 0.025 H62 #18 H4 #15 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022 H63 #19 O1 #1 3.029 -0.023 0.098 -0.122 0.000 3.280 0.036 H63 #19 C2 #5 2.892 0.178 0.419 -0.241 0.000 3.633 0.027 H63 #19 C4 #7 3.261 0.026 0.157 -0.131 0.000 3.793 0.025 H81 #20 O2 #2 2.676 0.189 0.478 -0.289 0.000 3.325 0.035 H81 #20 C1 #4 3.089 0.042 0.200 -0.158 0.000 3.633 0.027 H81 #20 C2 #5 3.601 -0.027 0.031 -0.058 0.000 3.633 0.027 H81 #20 C5 #8 3.517 -0.026 0.042 -0.068 0.000 3.633 0.027 H81 #20 C9 #12 3.478 -0.025 0.048 -0.073 0.000 3.633 0.027 H82 #21 O2 #2 2.777 0.088 0.315 -0.227 0.000 3.325 0.035 H82 #21 O3 #3 2.741 0.090 0.322 -0.233 0.000 3.280 0.036 H82 #21 C1 #4 3.492 -0.026 0.045 -0.071 0.000 3.633 0.027 H82 #21 C4 #7 3.585 -0.021 0.050 -0.071 0.000 3.793 0.025 H82 #21 C5 #8 3.101 0.038 0.192 -0.154 0.000 3.633 0.027 H82 #21 C9 #12 2.958 0.119 0.328 -0.209 0.000 3.633 0.027 H83 #22 O1 #1 3.431 -0.034 0.020 -0.054 0.000 3.280 0.036 H83 #22 O2 #2 3.424 -0.034 0.024 -0.058 0.000 3.325 0.035 H83 #22 C1 #4 2.803 0.290 0.584 -0.295 0.000 3.633 0.027 H83 #22 C2 #5 2.770 0.342 0.660 -0.318 0.000 3.633 0.027 H83 #22 C3 #6 2.872 0.337 0.635 -0.298 0.000 3.793 0.025 H83 #22 C4 #7 2.858 0.360 0.667 -0.307 0.000 3.793 0.025 H83 #22 C5 #8 2.869 0.203 0.457 -0.254 0.000 3.633 0.027 H83 #22 C6 #9 3.775 -0.026 0.015 -0.041 0.000 3.599 0.028 H101 #23 O2 #2 2.627 0.258 0.584 -0.325 0.000 3.325 0.035 H101 #23 O3 #3 3.097 -0.030 0.075 -0.105 0.000 3.280 0.036 H102 #24 O2 #2 3.280 -0.035 0.042 -0.077 0.000 3.325 0.035 H102 #24 O3 #3 2.553 0.335 0.702 -0.367 0.000 3.280 0.036 H103 #25 O2 #2 2.611 0.285 0.623 -0.339 0.000 3.325 0.035 H103 #25 O3 #3 3.112 -0.032 0.070 -0.102 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-AMINO-2-METHYL-8-(BENZYLOXY)IMIDAZO(1,2-A)PYRAZIN-1-IUM M 981051414 New Structure Name/Conformational Index: FOVRAJ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NIM+ C2 #2 C5 C3 #3 C5 N4 #4 NIM+ C5 #5 C=C C6 #6 C=C N7 #7 N=C C8 #8 C=N C81 #9 CIM+ C9 #10 CR N10 #11 NC=C O11 #12 OC=N C12 #13 CR C13 #14 CB C14 #15 CB C15 #16 CB C16 #17 CB C17 #18 CB C18 #19 CB H1 #20 HIM+ H5 #21 HC H6 #22 HC H91 #23 HC H92 #24 HC H93 #25 HC H101 #26 HNCC H102 #27 HNCC H121 #28 HC H122 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC H17 #33 HC H18 #34 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 81 C2 #2 78 C3 #3 78 N4 #4 81 C5 #5 2 C6 #6 2 N7 #7 9 C8 #8 3 C81 #9 80 C9 #10 1 N10 #11 40 O11 #12 6 C12 #13 1 C13 #14 37 C14 #15 37 C15 #16 37 C16 #17 37 C17 #18 37 C18 #19 37 H1 #20 36 H5 #21 5 H6 #22 5 H91 #23 5 H92 #24 5 H93 #25 5 H101 #26 28 H102 #27 28 H121 #28 5 H122 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 H17 #33 5 H18 #34 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.500 C2 #2 0.000 C3 #3 0.000 N4 #4 0.500 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 C81 #9 0.000 C9 #10 0.000 N10 #11 0.000 O11 #12 0.000 C12 #13 0.000 C13 #14 0.000 C14 #15 0.000 C15 #16 0.000 C16 #17 0.000 C17 #18 0.000 C18 #19 0.000 H1 #20 0.000 H5 #21 0.000 H6 #22 0.000 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H101 #26 0.000 H102 #27 0.000 H121 #28 0.000 H122 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.700 C2 #2 0.182 C3 #3 0.446 N4 #4 -0.629 C5 #5 0.229 C6 #6 0.021 N7 #7 -0.621 C8 #8 0.649 C81 #9 0.751 C9 #10 0.168 N10 #11 -0.896 O11 #12 -0.430 C12 #13 0.423 C13 #14 -0.143 C14 #15 -0.150 C15 #16 -0.150 C16 #17 -0.150 C17 #18 -0.150 C18 #19 -0.150 H1 #20 0.450 H5 #21 0.150 H6 #22 0.150 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H101 #26 0.400 H102 #27 0.400 H121 #28 0.000 H122 #29 0.000 H14 #30 0.150 H15 #31 0.150 H16 #32 0.150 H17 #33 0.150 H18 #34 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 104.46795 Bond Stretching 3.60575 Angle Bending 8.19374 Out-of-Plane Bending 0.00914 Stretch-Bend -0.22623 Bond Torsion Rotatable Bonds 1.32248 Ring Bonds 0.02704 Total Torsion 1.34952 Nonbonded vdW Repulsion 60.86857 vdW Attraction -31.39683 Net vdW 29.47174 Electrostatic 62.06430 RMS gradient = 3.33E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 81 78 0 1.383 1.381 0.002 0.002 5.046 N1 #1 C81 #9 81 80 0 1.337 1.335 0.002 0.003 8.237 N1 #1 H1 #20 81 36 0 1.018 1.016 0.002 0.002 6.980 C2 #2 C3 #3 78 78 0 1.398 1.374 0.024 0.217 5.573 C2 #2 C9 #10 78 1 0 1.473 1.465 0.008 0.022 4.593 C3 #3 N4 #4 78 81 0 1.383 1.381 0.002 0.002 5.046 C3 #3 N10 #11 78 40 0 1.369 1.378 -0.009 0.034 5.900 N4 #4 C5 #5 81 2 1 1.384 1.361 0.023 0.231 6.357 N4 #4 C81 #9 81 80 0 1.349 1.335 0.014 0.115 8.237 C5 #5 C6 #6 2 2 0 1.352 1.333 0.019 0.229 9.505 C5 #5 H5 #21 2 5 0 1.084 1.083 0.001 0.000 5.170 C6 #6 N7 #7 2 9 1 1.394 1.360 0.034 0.503 6.385 C6 #6 H6 #22 2 5 0 1.090 1.083 0.007 0.016 5.170 N7 #7 C8 #8 9 3 0 1.306 1.290 0.016 0.169 10.077 C8 #8 C81 #9 3 80 1 1.409 1.375 0.034 0.527 6.719 C8 #8 O11 #12 3 6 0 1.358 1.355 0.003 0.005 5.801 C9 #10 H91 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #10 H92 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #10 H93 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 N10 #11 H101 #26 40 28 0 1.014 1.018 -0.004 0.007 6.576 N10 #11 H102 #27 40 28 0 1.019 1.018 0.001 0.000 6.576 O11 #12 C12 #13 6 1 0 1.436 1.418 0.018 0.111 5.047 C12 #13 C13 #14 1 37 0 1.504 1.486 0.018 0.115 4.957 C12 #13 H121 #28 1 5 0 1.097 1.093 0.004 0.004 4.766 C12 #13 H122 #29 1 5 0 1.097 1.093 0.004 0.004 4.766 C13 #14 C14 #15 37 37 0 1.402 1.374 0.028 0.305 5.573 C13 #14 C18 #19 37 37 0 1.402 1.374 0.028 0.305 5.573 C14 #15 C15 #16 37 37 0 1.396 1.374 0.022 0.182 5.573 C14 #15 H14 #30 37 5 0 1.088 1.084 0.004 0.005 5.306 C15 #16 C16 #17 37 37 0 1.393 1.374 0.019 0.144 5.573 C15 #16 H15 #31 37 5 0 1.088 1.084 0.004 0.005 5.306 C16 #17 C17 #18 37 37 0 1.393 1.374 0.019 0.146 5.573 C16 #17 H16 #32 37 5 0 1.088 1.084 0.004 0.005 5.306 C17 #18 C18 #19 37 37 0 1.396 1.374 0.022 0.181 5.573 C17 #18 H17 #33 37 5 0 1.088 1.084 0.004 0.005 5.306 C18 #19 H18 #34 37 5 0 1.088 1.084 0.004 0.005 5.306 TOTAL BOND STRAIN ENERGY = 3.6058 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C81 78 81 80 0 110.111 110.556 -0.445 0.004 0.957 C2 N1 #1 H1 78 81 36 0 127.006 124.658 2.348 0.069 0.578 C81 N1 #1 H1 80 81 36 0 122.883 124.787 -1.904 0.046 0.575 N1 C2 #2 C3 81 78 78 0 106.497 105.130 1.367 0.053 1.302 N1 C2 #2 C9 81 78 1 0 122.820 121.477 1.343 0.037 0.938 C3 C2 #2 C9 78 78 1 0 130.683 130.960 -0.277 0.001 0.744 C2 C3 #3 N4 78 78 81 0 105.715 105.130 0.585 0.010 1.302 C2 C3 #3 N10 78 78 40 0 133.604 135.746 -2.142 0.079 0.778 N4 C3 #3 N10 81 78 40 0 120.680 121.251 -0.571 0.008 1.058 C3 N4 #4 C5 78 81 2 1 130.624 125.080 5.544 0.601 0.927 C3 N4 #4 C81 78 81 80 0 110.248 110.556 -0.308 0.002 0.957 C5 N4 #4 C81 2 81 80 1 119.127 128.399 -9.272 1.796 0.895 N4 C5 #5 C6 81 2 2 1 116.531 116.541 -0.010 0.000 1.078 N4 C5 #5 H5 81 2 5 1 120.264 115.000 5.264 0.389 0.665 C6 C5 #5 H5 2 2 5 0 123.205 121.004 2.201 0.056 0.535 C5 C6 #6 N7 2 2 9 1 126.450 123.536 2.914 0.175 0.960 C5 C6 #6 H6 2 2 5 0 118.858 121.004 -2.146 0.055 0.535 N7 C6 #6 H6 9 2 5 1 114.692 117.000 -2.308 0.076 0.643 C6 N7 #7 C8 2 9 3 1 114.665 109.856 4.809 0.608 1.242 N7 C8 #8 C81 9 3 80 1 122.451 124.150 -1.699 0.061 0.959 N7 C8 #8 O11 9 3 6 0 123.095 119.478 3.617 0.356 1.275 C81 C8 #8 O11 80 3 6 1 114.454 113.698 0.756 0.016 1.256 N1 C81 #9 N4 81 80 81 0 107.429 108.609 -1.180 0.037 1.205 N1 C81 #9 C8 81 80 3 1 131.795 128.181 3.614 0.247 0.886 N4 C81 #9 C8 81 80 3 1 120.777 128.181 -7.404 1.120 0.886 C2 C9 #10 H91 78 1 5 0 109.817 109.078 0.739 0.008 0.640 C2 C9 #10 H92 78 1 5 0 110.373 109.078 1.295 0.023 0.640 C2 C9 #10 H93 78 1 5 0 109.658 109.078 0.580 0.005 0.640 H91 C9 #10 H92 5 1 5 0 108.815 108.836 -0.021 0.000 0.516 H91 C9 #10 H93 5 1 5 0 109.239 108.836 0.403 0.002 0.516 H92 C9 #10 H93 5 1 5 0 108.913 108.836 0.077 0.000 0.516 C3 N10 #11 H101 78 40 28 0 126.070 119.829 6.241 0.505 0.618 C3 N10 #11 H102 78 40 28 0 123.348 119.829 3.519 0.164 0.618 H101 N10 #11 H102 28 40 28 0 110.582 109.160 1.422 0.025 0.560 C8 O11 #12 C12 3 6 1 0 116.329 108.055 8.274 1.305 0.923 O11 C12 #13 C13 6 1 37 0 106.736 107.978 -1.242 0.030 0.878 O11 C12 #13 H121 6 1 5 0 110.244 108.577 1.667 0.047 0.781 O11 C12 #13 H122 6 1 5 0 110.248 108.577 1.671 0.047 0.781 C13 C12 #13 H121 37 1 5 0 110.293 109.491 0.802 0.009 0.627 C13 C12 #13 H122 37 1 5 0 110.288 109.491 0.797 0.009 0.627 H121 C12 #13 H122 5 1 5 0 109.017 108.836 0.181 0.000 0.516 C12 C13 #14 C14 1 37 37 0 120.486 120.419 0.067 0.000 0.803 C12 C13 #14 C18 1 37 37 0 120.488 120.419 0.069 0.000 0.803 C14 C13 #14 C18 37 37 37 0 118.993 119.977 -0.984 0.014 0.669 C13 C14 #15 C15 37 37 37 0 120.431 119.977 0.454 0.003 0.669 C13 C14 #15 H14 37 37 5 0 120.615 120.571 0.044 0.000 0.563 C15 C14 #15 H14 37 37 5 0 118.952 120.571 -1.619 0.033 0.563 C14 C15 #16 C16 37 37 37 0 120.075 119.977 0.098 0.000 0.669 C14 C15 #16 H15 37 37 5 0 120.100 120.571 -0.471 0.003 0.563 C16 C15 #16 H15 37 37 5 0 119.824 120.571 -0.747 0.007 0.563 C15 C16 #17 C17 37 37 37 0 119.989 119.977 0.012 0.000 0.669 C15 C16 #17 H16 37 37 5 0 120.006 120.571 -0.565 0.004 0.563 C17 C16 #17 H16 37 37 5 0 120.004 120.571 -0.567 0.004 0.563 C16 C17 #18 C18 37 37 37 0 120.070 119.977 0.093 0.000 0.669 C16 C17 #18 H17 37 37 5 0 119.823 120.571 -0.748 0.007 0.563 C18 C17 #18 H17 37 37 5 0 120.106 120.571 -0.465 0.003 0.563 C13 C18 #19 C17 37 37 37 0 120.436 119.977 0.459 0.003 0.669 C13 C18 #19 H18 37 37 5 0 120.612 120.571 0.041 0.000 0.563 C17 C18 #19 H18 37 37 5 0 118.950 120.571 -1.621 0.033 0.563 TOTAL ANGLE STRAIN ENERGY = 8.1937 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C81 78 81 80 0 110.111 -0.445 0.002 -0.001 0.366 C81 N1 #1 C2 80 81 78 0 110.111 -0.445 0.002 -0.001 0.419 C2 N1 #1 H1 78 81 36 0 127.006 2.348 0.002 0.005 0.368 H1 N1 #1 C2 36 81 78 0 127.006 2.348 0.002 0.000 0.021 C81 N1 #1 H1 80 81 36 0 122.883 -1.904 0.002 -0.004 0.422 H1 N1 #1 C81 36 81 80 0 122.883 -1.904 0.002 0.000 0.018 N1 C2 #2 C3 81 78 78 0 106.497 1.367 0.002 0.003 0.314 C3 C2 #2 N1 78 78 81 0 106.497 1.367 0.024 -0.033 -0.398 N1 C2 #2 C9 81 78 1 0 122.820 1.343 0.002 0.002 0.300 C9 C2 #2 N1 1 78 81 0 122.820 1.343 0.008 0.008 0.300 C3 C2 #2 C9 78 78 1 0 130.683 -0.277 0.024 -0.005 0.300 C9 C2 #2 C3 1 78 78 0 130.683 -0.277 0.008 -0.002 0.300 C2 C3 #3 N4 78 78 81 0 105.715 0.585 0.024 -0.014 -0.398 N4 C3 #3 C2 81 78 78 0 105.715 0.585 0.002 0.001 0.314 C2 C3 #3 N10 78 78 40 0 133.604 -2.142 0.024 -0.038 0.300 N10 C3 #3 C2 40 78 78 0 133.604 -2.142 -0.009 0.014 0.300 N4 C3 #3 N10 81 78 40 0 120.680 -0.571 0.002 -0.001 0.300 N10 C3 #3 N4 40 78 81 0 120.680 -0.571 -0.009 0.004 0.300 C3 N4 #4 C5 78 81 2 1 130.624 5.544 0.002 0.009 0.300 C5 N4 #4 C3 2 81 78 1 130.624 5.544 0.023 0.096 0.300 C3 N4 #4 C81 78 81 80 0 110.248 -0.308 0.002 -0.001 0.366 C81 N4 #4 C3 80 81 78 0 110.248 -0.308 0.014 -0.005 0.419 C5 N4 #4 C81 2 81 80 1 119.127 -9.272 0.023 -0.161 0.300 C81 N4 #4 C5 80 81 2 1 119.127 -9.272 0.014 -0.099 0.300 N4 C5 #5 C6 81 2 2 2 116.531 -0.010 0.023 0.000 0.300 C6 C5 #5 N4 2 2 81 2 116.531 -0.010 0.019 0.000 0.300 N4 C5 #5 H5 81 2 5 2 120.264 5.264 0.023 0.091 0.300 H5 C5 #5 N4 5 2 81 2 120.264 5.264 0.001 0.001 0.100 C6 C5 #5 H5 2 2 5 0 123.205 2.201 0.019 0.021 0.207 H5 C5 #5 C6 5 2 2 0 123.205 2.201 0.001 0.001 0.157 C5 C6 #6 N7 2 2 9 2 126.450 2.914 0.019 0.041 0.300 N7 C6 #6 C5 9 2 2 2 126.450 2.914 0.034 0.075 0.300 C5 C6 #6 H6 2 2 5 0 118.858 -2.146 0.019 -0.021 0.207 H6 C6 #6 C5 5 2 2 0 118.858 -2.146 0.007 -0.006 0.157 N7 C6 #6 H6 9 2 5 2 114.692 -2.308 0.034 -0.060 0.300 H6 C6 #6 N7 5 2 9 2 114.692 -2.308 0.007 -0.004 0.100 C6 N7 #7 C8 2 9 3 1 114.665 4.809 0.034 0.124 0.300 C8 N7 #7 C6 3 9 2 1 114.665 4.809 0.016 0.056 0.300 N7 C8 #8 C81 9 3 80 2 122.451 -1.699 0.016 -0.020 0.300 C81 C8 #8 N7 80 3 9 2 122.451 -1.699 0.034 -0.044 0.300 N7 C8 #8 O11 9 3 6 0 123.095 3.617 0.016 0.042 0.300 O11 C8 #8 N7 6 3 9 0 123.095 3.617 0.003 0.009 0.300 C81 C8 #8 O11 80 3 6 2 114.454 0.756 0.034 0.019 0.300 O11 C8 #8 C81 6 3 80 2 114.454 0.756 0.003 0.002 0.300 N1 C81 #9 N4 81 80 81 0 107.429 -1.180 0.002 -0.005 0.732 N4 C81 #9 N1 81 80 81 0 107.429 -1.180 0.014 -0.031 0.732 N1 C81 #9 C8 81 80 3 1 131.795 3.614 0.002 0.006 0.300 C8 C81 #9 N1 3 80 81 1 131.795 3.614 0.034 0.093 0.300 N4 C81 #9 C8 81 80 3 1 120.777 -7.404 0.014 -0.079 0.300 C8 C81 #9 N4 3 80 81 1 120.777 -7.404 0.034 -0.191 0.300 C2 C9 #10 H91 78 1 5 0 109.817 0.739 0.008 0.005 0.300 H91 C9 #10 C2 5 1 78 0 109.817 0.739 0.000 0.000 0.100 C2 C9 #10 H92 78 1 5 0 110.373 1.295 0.008 0.008 0.300 H92 C9 #10 C2 5 1 78 0 110.373 1.295 0.001 0.000 0.100 C2 C9 #10 H93 78 1 5 0 109.658 0.580 0.008 0.004 0.300 H93 C9 #10 C2 5 1 78 0 109.658 0.580 0.000 0.000 0.100 H91 C9 #10 H92 5 1 5 0 108.815 -0.021 0.000 0.000 0.115 H92 C9 #10 H91 5 1 5 0 108.815 -0.021 0.001 0.000 0.115 H91 C9 #10 H93 5 1 5 0 109.239 0.403 0.000 0.000 0.115 H93 C9 #10 H91 5 1 5 0 109.239 0.403 0.000 0.000 0.115 H92 C9 #10 H93 5 1 5 0 108.913 0.077 0.001 0.000 0.115 H93 C9 #10 H92 5 1 5 0 108.913 0.077 0.000 0.000 0.115 C3 N10 #11 H101 78 40 28 0 126.070 6.241 -0.009 -0.041 0.300 H101 N10 #11 C3 28 40 78 0 126.070 6.241 -0.004 -0.006 0.100 C3 N10 #11 H102 78 40 28 0 123.348 3.519 -0.009 -0.023 0.300 H102 N10 #11 C3 28 40 78 0 123.348 3.519 0.001 0.001 0.100 H101 N10 #11 H102 28 40 28 0 110.582 1.422 -0.004 -0.001 0.094 H102 N10 #11 H101 28 40 28 0 110.582 1.422 0.001 0.000 0.094 C8 O11 #12 C12 3 6 1 0 116.329 8.274 0.003 0.017 0.252 C12 O11 #12 C8 1 6 3 0 116.329 8.274 0.018 -0.056 -0.153 O11 C12 #13 C13 6 1 37 0 106.736 -1.242 0.018 -0.017 0.310 C13 C12 #13 O11 37 1 6 0 106.736 -1.242 0.018 -0.009 0.160 O11 C12 #13 H121 6 1 5 0 110.244 1.667 0.018 0.032 0.436 H121 C12 #13 O11 5 1 6 0 110.244 1.667 0.004 0.000 0.013 O11 C12 #13 H122 6 1 5 0 110.248 1.671 0.018 0.032 0.436 H122 C12 #13 O11 5 1 6 0 110.248 1.671 0.004 0.000 0.013 C13 C12 #13 H121 37 1 5 0 110.293 0.802 0.018 0.011 0.287 H121 C12 #13 C13 5 1 37 0 110.293 0.802 0.004 0.001 0.074 C13 C12 #13 H122 37 1 5 0 110.288 0.797 0.018 0.011 0.287 H122 C12 #13 C13 5 1 37 0 110.288 0.797 0.004 0.001 0.074 H121 C12 #13 H122 5 1 5 0 109.017 0.181 0.004 0.000 0.115 H122 C12 #13 H121 5 1 5 0 109.017 0.181 0.004 0.000 0.115 C12 C13 #14 C14 1 37 37 0 120.486 0.067 0.018 0.001 0.485 C14 C13 #14 C12 37 37 1 0 120.486 0.067 0.028 0.001 0.311 C12 C13 #14 C18 1 37 37 0 120.488 0.069 0.018 0.002 0.485 C18 C13 #14 C12 37 37 1 0 120.488 0.069 0.028 0.002 0.311 C14 C13 #14 C18 37 37 37 0 118.993 -0.984 0.028 0.029 -0.411 C18 C13 #14 C14 37 37 37 0 118.993 -0.984 0.028 0.029 -0.411 C13 C14 #15 C15 37 37 37 0 120.431 0.454 0.028 -0.013 -0.411 C15 C14 #15 C13 37 37 37 0 120.431 0.454 0.022 -0.010 -0.411 C13 C14 #15 H14 37 37 5 0 120.615 0.044 0.028 0.001 0.250 H14 C14 #15 C13 5 37 37 0 120.615 0.044 0.004 0.000 0.279 C15 C14 #15 H14 37 37 5 0 118.952 -1.619 0.022 -0.022 0.250 H14 C14 #15 C15 5 37 37 0 118.952 -1.619 0.004 -0.004 0.279 C14 C15 #16 C16 37 37 37 0 120.075 0.098 0.022 -0.002 -0.411 C16 C15 #16 C14 37 37 37 0 120.075 0.098 0.019 -0.002 -0.411 C14 C15 #16 H15 37 37 5 0 120.100 -0.471 0.022 -0.006 0.250 H15 C15 #16 C14 5 37 37 0 120.100 -0.471 0.004 -0.001 0.279 C16 C15 #16 H15 37 37 5 0 119.824 -0.747 0.019 -0.009 0.250 H15 C15 #16 C16 5 37 37 0 119.824 -0.747 0.004 -0.002 0.279 C15 C16 #17 C17 37 37 37 0 119.989 0.012 0.019 0.000 -0.411 C17 C16 #17 C15 37 37 37 0 119.989 0.012 0.019 0.000 -0.411 C15 C16 #17 H16 37 37 5 0 120.006 -0.565 0.019 -0.007 0.250 H16 C16 #17 C15 5 37 37 0 120.006 -0.565 0.004 -0.001 0.279 C17 C16 #17 H16 37 37 5 0 120.004 -0.567 0.019 -0.007 0.250 H16 C16 #17 C17 5 37 37 0 120.004 -0.567 0.004 -0.001 0.279 C16 C17 #18 C18 37 37 37 0 120.070 0.093 0.019 -0.002 -0.411 C18 C17 #18 C16 37 37 37 0 120.070 0.093 0.022 -0.002 -0.411 C16 C17 #18 H17 37 37 5 0 119.823 -0.748 0.019 -0.009 0.250 H17 C17 #18 C16 5 37 37 0 119.823 -0.748 0.004 -0.002 0.279 C18 C17 #18 H17 37 37 5 0 120.106 -0.465 0.022 -0.006 0.250 H17 C17 #18 C18 5 37 37 0 120.106 -0.465 0.004 -0.001 0.279 C13 C18 #19 C17 37 37 37 0 120.436 0.459 0.028 -0.013 -0.411 C17 C18 #19 C13 37 37 37 0 120.436 0.459 0.022 -0.010 -0.411 C13 C18 #19 H18 37 37 5 0 120.612 0.041 0.028 0.001 0.250 H18 C18 #19 C13 5 37 37 0 120.612 0.041 0.004 0.000 0.279 C17 C18 #19 H18 37 37 5 0 118.950 -1.621 0.022 -0.022 0.250 H18 C18 #19 C17 5 37 37 0 118.950 -1.621 0.004 -0.004 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2262 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C81 H1 #20 78 81 80 36 0.000 0.000 0.016 C2 N1 H1 C81 #9 78 81 36 80 0.000 0.000 0.016 C81 N1 H1 C2 #2 80 81 36 78 0.000 0.000 0.016 N1 C2 C3 C9 #10 81 78 78 1 0.093 0.000 0.045 N1 C2 C9 C3 #3 81 78 1 78 -0.106 0.000 0.045 C3 C2 C9 N1 #1 78 78 1 81 0.118 0.000 0.045 C2 C3 N4 N10 #11 78 78 81 40 0.000 0.000 0.045 C2 C3 N10 N4 #4 78 78 40 81 0.000 0.000 0.045 N4 C3 N10 C2 #2 81 78 40 78 0.000 0.000 0.045 C3 N4 C5 C81 #9 78 81 2 80 0.000 0.000 0.025 C3 N4 C81 C5 #5 78 81 80 2 0.000 0.000 0.025 C5 N4 C81 C3 #3 2 81 80 78 0.000 0.000 0.025 N4 C5 C6 H5 #21 81 2 2 5 0.000 0.000 0.020 N4 C5 H5 C6 #6 81 2 5 2 0.000 0.000 0.020 C6 C5 H5 N4 #4 2 2 5 81 0.000 0.000 0.020 C5 C6 N7 H6 #22 2 2 9 5 0.000 0.000 0.020 C5 C6 H6 N7 #7 2 2 5 9 0.000 0.000 0.020 N7 C6 H6 C5 #5 9 2 5 2 0.000 0.000 0.020 N7 C8 C81 O11 #12 9 3 80 6 0.000 0.000 0.130 N7 C8 O11 C81 #9 9 3 6 80 0.000 0.000 0.130 C81 C8 O11 N7 #7 80 3 6 9 0.000 0.000 0.130 N1 C81 N4 C8 #8 81 80 81 3 0.000 0.000 0.080 N1 C81 C8 N4 #4 81 80 3 81 0.000 0.000 0.080 N4 C81 C8 N1 #1 81 80 3 81 0.000 0.000 0.080 C3 N10 H101 H102 #27 78 40 28 28 0.000 0.000 -0.007 C3 N10 H102 H101 #26 78 40 28 28 0.000 0.000 -0.007 H101 N10 H102 C3 #3 28 40 28 78 0.000 0.000 -0.007 C12 C13 C14 C18 #19 1 37 37 37 -1.816 0.003 0.040 C12 C13 C18 C14 #15 1 37 37 37 1.816 0.003 0.040 C14 C13 C18 C12 #13 37 37 37 1 -1.789 0.003 0.040 C13 C14 C15 H14 #30 37 37 37 5 -0.389 0.000 0.015 C13 C14 H14 C15 #16 37 37 5 37 0.389 0.000 0.015 C15 C14 H14 C13 #14 37 37 5 37 -0.383 0.000 0.015 C14 C15 C16 H15 #31 37 37 37 5 -0.282 0.000 0.015 C14 C15 H15 C16 #17 37 37 5 37 0.282 0.000 0.015 C16 C15 H15 C14 #15 37 37 5 37 -0.281 0.000 0.015 C15 C16 C17 H16 #32 37 37 37 5 -0.258 0.000 0.015 C15 C16 H16 C17 #18 37 37 5 37 0.258 0.000 0.015 C17 C16 H16 C15 #16 37 37 5 37 -0.258 0.000 0.015 C16 C17 C18 H17 #33 37 37 37 5 -0.281 0.000 0.015 C16 C17 H17 C18 #19 37 37 5 37 0.280 0.000 0.015 C18 C17 H17 C16 #17 37 37 5 37 -0.281 0.000 0.015 C13 C18 C17 H18 #34 37 37 37 5 0.390 0.000 0.015 C13 C18 H18 C17 #18 37 37 5 37 -0.391 0.000 0.015 C17 C18 H18 C13 #14 37 37 5 37 0.385 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0091 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 C3 #3 N4 81 78 78 81 0 0.061 0.000 0.000 7.000 0.000 N1 C2 #2 C3 #3 N10 81 78 78 40 0 -179.932 0.000 0.000 7.000 0.000 N1 C2 #2 C9 #10 H91 81 78 1 5 0 -125.376 0.000 0.000 0.000 0.000 N1 C2 #2 C9 #10 H92 81 78 1 5 0 -5.408 0.000 0.000 0.000 0.000 N1 C2 #2 C9 #10 H93 81 78 1 5 0 114.580 0.000 0.000 0.000 0.000 N1 C81 #9 N4 #4 C3 81 80 81 78 0 0.006 0.000 0.000 4.000 0.000 N1 C81 #9 N4 #4 C5 81 80 81 2 0 180.000 0.000 0.000 4.000 0.000 N1 C81 #9 C8 #8 N7 81 80 3 9 1 -179.996 0.000 0.000 2.500 0.000 N1 C81 #9 C8 #8 O11 81 80 3 6 1 -0.002 0.000 0.000 2.500 0.000 C2 N1 #1 C81 #9 N4 78 81 80 81 0 0.034 0.000 0.000 4.000 0.000 C2 N1 #1 C81 #9 C8 78 81 80 3 0 -179.974 0.000 0.000 4.000 0.000 C2 C3 #3 N4 #4 C5 78 78 81 2 0 179.965 0.000 0.000 4.000 0.000 C2 C3 #3 N4 #4 C81 78 78 81 80 0 -0.042 0.000 0.000 4.000 0.000 C2 C3 #3 N10 #11 H101 78 78 40 28 0 179.950 0.000 0.000 3.600 0.000 C2 C3 #3 N10 #11 H102 78 78 40 28 0 0.014 0.000 0.000 3.600 0.000 C3 C2 #2 N1 #1 C81 78 78 81 80 0 -0.060 0.000 0.000 4.000 0.000 C3 C2 #2 N1 #1 H1 78 78 81 36 0 179.941 0.000 0.000 4.000 0.000 C3 C2 #2 C9 #10 H91 78 78 1 5 0 54.764 0.000 0.000 0.000 0.000 C3 C2 #2 C9 #10 H92 78 78 1 5 0 174.733 0.000 0.000 0.000 0.000 C3 C2 #2 C9 #10 H93 78 78 1 5 0 -65.280 0.000 0.000 0.000 0.000 C3 N4 #4 C5 #5 C6 78 81 2 2 1 179.989 0.000 0.000 4.800 0.000 C3 N4 #4 C5 #5 H5 78 81 2 5 1 -0.016 0.000 0.000 4.800 0.000 C3 N4 #4 C81 #9 C8 78 81 80 3 0 -179.987 0.000 0.000 4.000 0.000 N4 C3 #3 C2 #2 C9 81 78 78 1 0 179.938 0.000 0.000 7.000 0.000 N4 C3 #3 N10 #11 H101 81 78 40 28 0 -0.042 0.000 0.000 3.600 0.000 N4 C3 #3 N10 #11 H102 81 78 40 28 0 -179.979 0.000 0.000 3.600 0.000 N4 C5 #5 C6 #6 N7 81 2 2 9 0 -0.003 0.000 0.000 12.000 0.000 N4 C5 #5 C6 #6 H6 81 2 2 5 0 179.997 0.000 0.000 12.000 0.000 N4 C81 #9 N1 #1 H1 81 80 81 36 0 -179.967 0.000 0.000 4.000 0.000 N4 C81 #9 C8 #8 N7 81 80 3 9 1 -0.005 0.000 0.000 2.500 0.000 N4 C81 #9 C8 #8 O11 81 80 3 6 1 179.988 0.000 0.000 2.500 0.000 C5 N4 #4 C3 #3 N10 2 81 78 40 0 -0.041 0.000 0.000 4.000 0.000 C5 N4 #4 C81 #9 C8 2 81 80 3 0 0.007 0.000 0.000 4.000 0.000 C5 C6 #6 N7 #7 C8 2 2 9 3 1 0.004 0.000 0.000 1.800 0.000 C6 C5 #5 N4 #4 C81 2 2 81 80 1 -0.003 0.000 0.000 4.800 0.000 C6 N7 #7 C8 #8 C81 2 9 3 80 0 0.000 0.000 0.000 16.000 0.000 C6 N7 #7 C8 #8 O11 2 9 3 6 0 -179.993 0.000 0.000 16.000 0.000 N7 C6 #6 C5 #5 H5 9 2 2 5 0 -179.998 0.000 0.000 12.000 0.000 N7 C8 #8 O11 #12 C12 9 3 6 1 0 -0.007 0.000 0.000 5.500 0.000 C8 N7 #7 C6 #6 H6 3 9 2 5 1 -179.995 0.000 0.000 1.800 0.000 C8 C81 #9 N1 #1 H1 3 80 81 36 0 0.025 0.000 0.000 4.000 0.000 C8 O11 #12 C12 #13 C13 3 6 1 37 0 -179.997 0.000 0.000 0.000 0.200 C8 O11 #12 C12 #13 H121 3 6 1 5 0 60.208 0.428 0.572 0.000 -0.304 C8 O11 #12 C12 #13 H122 3 6 1 5 0 -60.205 0.428 0.572 0.000 -0.304 C81 N1 #1 C2 #2 C9 80 81 78 1 0 -179.949 0.000 0.000 4.000 0.000 C81 N4 #4 C3 #3 N10 80 81 78 40 0 179.952 0.000 0.000 4.000 0.000 C81 N4 #4 C5 #5 H5 80 81 2 5 1 179.992 0.000 0.000 4.800 0.000 C81 C8 #8 O11 #12 C12 80 3 6 1 2 179.999 0.000 0.000 5.500 0.000 C9 C2 #2 N1 #1 H1 1 78 81 36 0 0.051 0.000 0.000 4.000 0.000 C9 C2 #2 C3 #3 N10 1 78 78 40 0 -0.055 0.000 0.000 7.000 0.000 O11 C12 #13 C13 #14 C14 6 1 37 37 0 -88.949 0.071 0.000 0.000 0.150 O11 C12 #13 C13 #14 C18 6 1 37 37 0 88.944 0.071 0.000 0.000 0.150 C12 C13 #14 C14 #15 C15 1 37 37 37 0 178.700 0.004 0.000 7.000 0.000 C12 C13 #14 C14 #15 H14 1 37 37 5 0 -1.752 0.007 0.000 7.000 0.000 C12 C13 #14 C18 #19 C17 1 37 37 37 0 -178.700 0.004 0.000 7.000 0.000 C12 C13 #14 C18 #19 H18 1 37 37 5 0 1.754 0.007 0.000 7.000 0.000 C13 C14 #15 C15 #16 C16 37 37 37 37 0 -0.352 0.000 0.000 7.000 0.000 C13 C14 #15 C15 #16 H15 37 37 37 5 0 179.322 0.001 0.000 7.000 0.000 C13 C18 #19 C17 #18 C16 37 37 37 37 0 0.352 0.000 0.000 7.000 0.000 C13 C18 #19 C17 #18 H17 37 37 37 5 0 -179.323 0.001 0.000 7.000 0.000 C14 C13 #14 C12 #13 H121 37 37 1 5 0 30.815 0.077 0.000 -0.420 0.391 C14 C13 #14 C12 #13 H122 37 37 1 5 0 151.285 0.085 0.000 -0.420 0.391 C14 C13 #14 C18 #19 C17 37 37 37 37 0 -0.776 0.001 0.000 7.000 0.000 C14 C13 #14 C18 #19 H18 37 37 37 5 0 179.678 0.000 0.000 7.000 0.000 C14 C15 #16 C16 #17 C17 37 37 37 37 0 -0.083 0.000 0.000 7.000 0.000 C14 C15 #16 C16 #17 H16 37 37 37 5 0 179.619 0.000 0.000 7.000 0.000 C15 C14 #15 C13 #14 C18 37 37 37 37 0 0.776 0.001 0.000 7.000 0.000 C15 C16 #17 C17 #18 C18 37 37 37 37 0 0.083 0.000 0.000 7.000 0.000 C15 C16 #17 C17 #18 H17 37 37 37 5 0 179.759 0.000 0.000 7.000 0.000 C16 C15 #16 C14 #15 H14 37 37 37 5 0 -179.908 0.000 0.000 7.000 0.000 C16 C17 #18 C18 #19 H18 37 37 37 5 0 179.906 0.000 0.000 7.000 0.000 C17 C16 #17 C15 #16 H15 37 37 37 5 0 -179.758 0.000 0.000 7.000 0.000 C18 C13 #14 C12 #13 H121 37 37 1 5 0 -151.292 0.085 0.000 -0.420 0.391 C18 C13 #14 C12 #13 H122 37 37 1 5 0 -30.822 0.077 0.000 -0.420 0.391 C18 C13 #14 C14 #15 H14 37 37 37 5 0 -179.676 0.000 0.000 7.000 0.000 C18 C17 #18 C16 #17 H16 37 37 37 5 0 -179.619 0.000 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 2 2 5 0 0.002 0.000 0.000 12.000 0.000 H14 C14 #15 C15 #16 H15 5 37 37 5 0 -0.234 0.000 0.000 7.000 0.000 H15 C15 #16 C16 #17 H16 5 37 37 5 0 -0.055 0.000 0.000 7.000 0.000 H16 C16 #17 C17 #18 H17 5 37 37 5 0 0.057 0.000 0.000 7.000 0.000 H17 C17 #18 C18 #19 H18 5 37 37 5 0 0.231 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.3495 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 92.859 29.472 60.869 -31.397 62.064 1.322 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 N1 #1 3.471 0.033 0.344 -0.311 -11.340 3.975 0.064 C5 #5 C2 #2 3.582 0.090 0.468 -0.378 2.858 4.193 0.068 C6 #6 N1 #1 3.965 -0.064 0.066 -0.131 -1.216 3.975 0.064 C6 #6 C2 #2 4.479 -0.059 0.029 -0.088 0.280 4.193 0.068 C6 #6 C3 #3 3.667 0.031 0.356 -0.325 0.628 4.193 0.068 N7 #7 N1 #1 3.662 -0.071 0.093 -0.164 29.168 3.736 0.072 N7 #7 C2 #2 4.571 -0.044 0.012 -0.057 -8.122 4.015 0.066 N7 #7 C3 #3 4.164 -0.063 0.041 -0.104 -21.823 4.015 0.066 N7 #7 N4 #4 2.801 1.126 2.054 -0.928 34.127 3.736 0.072 C8 #8 C2 #2 3.619 0.011 0.310 -0.300 8.019 4.095 0.067 C8 #8 C3 #3 3.576 0.033 0.357 -0.323 19.880 4.095 0.067 C8 #8 C5 #5 2.744 3.713 5.481 -1.768 13.249 4.095 0.067 C81 #9 C6 #6 2.645 4.739 6.807 -2.069 1.458 4.055 0.066 C9 #10 N4 #4 3.669 -0.064 0.113 -0.177 -7.076 3.819 0.068 C9 #10 C81 #9 3.633 -0.047 0.173 -0.221 8.533 3.914 0.068 N10 #11 N1 #1 3.585 -0.061 0.144 -0.205 42.972 3.791 0.071 N10 #11 C5 #5 2.986 1.338 2.323 -0.984 -16.834 4.055 0.068 N10 #11 C6 #6 4.318 -0.060 0.030 -0.090 -1.430 4.055 0.068 N10 #11 C81 #9 3.531 -0.028 0.235 -0.263 -46.803 3.890 0.070 N10 #11 C9 #10 3.305 0.132 0.552 -0.420 -11.175 3.914 0.070 O11 #12 N1 #1 2.873 0.505 1.167 -0.662 25.650 3.621 0.074 O11 #12 C2 #2 4.215 -0.054 0.026 -0.080 -6.093 3.936 0.063 O11 #12 N4 #4 3.581 -0.074 0.085 -0.158 18.551 3.621 0.074 O11 #12 C5 #5 4.097 -0.059 0.037 -0.096 -7.886 3.936 0.063 O11 #12 C6 #6 3.563 -0.023 0.217 -0.240 -0.622 3.936 0.063 C12 #13 N1 #1 4.307 -0.048 0.014 -0.062 -22.593 3.819 0.068 C12 #13 C6 #6 4.106 -0.066 0.060 -0.127 0.711 4.075 0.067 C12 #13 N7 #7 2.715 2.374 3.735 -1.361 -23.690 3.867 0.069 C12 #13 C81 #9 3.640 -0.049 0.169 -0.218 21.465 3.914 0.068 C13 #14 N7 #7 4.192 -0.062 0.038 -0.100 6.977 4.015 0.066 C13 #14 C8 #8 3.629 0.005 0.299 -0.294 -6.304 4.095 0.067 C13 #14 C81 #9 4.677 -0.041 0.010 -0.052 -7.571 4.055 0.066 C14 #15 C8 #8 4.439 -0.055 0.024 -0.079 -7.202 4.095 0.067 C14 #15 O11 #12 3.194 0.287 0.774 -0.486 4.952 3.936 0.063 C15 #16 O11 #12 4.406 -0.045 0.014 -0.060 4.807 3.936 0.063 C15 #16 C12 #13 3.808 -0.051 0.156 -0.207 -4.101 4.075 0.067 C16 #17 C12 #13 4.308 -0.060 0.032 -0.092 -4.840 4.075 0.067 C16 #17 C13 #14 2.804 3.830 5.643 -1.812 1.878 4.193 0.068 C17 #18 O11 #12 4.406 -0.045 0.014 -0.060 4.807 3.936 0.063 C17 #18 C12 #13 3.808 -0.051 0.156 -0.207 -4.101 4.075 0.067 C17 #18 C14 #15 2.789 4.036 5.911 -1.875 1.974 4.193 0.068 C18 #19 C8 #8 4.439 -0.055 0.024 -0.079 -7.202 4.095 0.067 C18 #19 O11 #12 3.194 0.288 0.774 -0.486 4.952 3.936 0.063 C18 #19 C15 #16 2.789 4.037 5.913 -1.875 1.974 4.193 0.068 H1 #20 C3 #3 3.219 -0.027 0.063 -0.090 15.289 3.403 0.031 H1 #20 N4 #4 3.139 -0.036 0.037 -0.073 -22.108 3.146 0.036 H1 #20 C8 #8 2.836 0.035 0.210 -0.175 25.205 3.299 0.033 H1 #20 C9 #10 2.827 0.030 0.203 -0.173 6.545 3.276 0.033 H5 #21 C3 #3 2.833 0.404 0.729 -0.325 5.779 3.793 0.025 H5 #21 N7 #7 3.436 -0.031 0.038 -0.069 -6.655 3.489 0.031 H5 #21 C8 #8 3.827 -0.025 0.014 -0.039 8.338 3.633 0.027 H5 #21 C81 #9 3.341 -0.023 0.065 -0.088 8.274 3.563 0.029 H5 #21 N10 #11 2.777 0.270 0.569 -0.299 -15.788 3.563 0.030 H6 #22 N4 #4 3.322 -0.032 0.046 -0.078 -6.968 3.409 0.033 H6 #22 C8 #8 3.236 -0.001 0.116 -0.117 7.379 3.633 0.027 H6 #22 C81 #9 3.734 -0.027 0.016 -0.042 9.886 3.563 0.029 H6 #22 H5 #21 2.471 0.059 0.201 -0.142 2.222 2.970 0.022 H91 #23 N1 #1 3.244 -0.029 0.061 -0.091 0.000 3.409 0.033 H91 #23 C3 #3 2.918 0.270 0.539 -0.269 0.000 3.793 0.025 H91 #23 N10 #11 3.303 -0.020 0.077 -0.098 0.000 3.563 0.030 H92 #24 N1 #1 2.609 0.387 0.758 -0.371 0.000 3.409 0.033 H92 #24 C3 #3 3.462 -0.012 0.077 -0.089 0.000 3.793 0.025 H92 #24 H1 #20 2.508 -0.005 0.081 -0.085 0.000 2.792 0.021 H93 #25 N1 #1 3.181 -0.025 0.078 -0.103 0.000 3.409 0.033 H93 #25 C3 #3 2.974 0.203 0.441 -0.238 0.000 3.793 0.025 H93 #25 N10 #11 3.419 -0.028 0.050 -0.078 0.000 3.563 0.030 H101 #26 C2 #2 3.456 -0.031 0.026 -0.057 5.171 3.403 0.031 H101 #26 N4 #4 2.698 0.042 0.238 -0.196 -22.806 3.146 0.036 H101 #26 C5 #5 2.791 0.117 0.344 -0.227 10.706 3.403 0.031 H101 #26 H5 #21 2.228 0.131 0.314 -0.183 8.746 2.792 0.021 H102 #27 C2 #2 2.898 0.046 0.225 -0.178 6.151 3.403 0.031 H102 #27 N4 #4 3.333 -0.032 0.017 -0.049 -18.524 3.146 0.036 H102 #27 C9 #10 3.192 -0.032 0.046 -0.078 6.882 3.276 0.033 H121 #28 C6 #6 4.018 -0.022 0.012 -0.034 0.000 3.793 0.025 H121 #28 N7 #7 2.687 0.336 0.675 -0.339 0.000 3.489 0.031 H121 #28 C8 #8 2.672 0.548 0.949 -0.400 0.000 3.633 0.027 H121 #28 C14 #15 2.669 0.821 1.297 -0.476 0.000 3.793 0.025 H121 #28 C15 #16 4.043 -0.022 0.011 -0.032 0.000 3.793 0.025 H121 #28 C18 #19 3.382 -0.001 0.102 -0.104 0.000 3.793 0.025 H122 #29 C6 #6 4.018 -0.022 0.012 -0.034 0.000 3.793 0.025 H122 #29 N7 #7 2.687 0.336 0.674 -0.338 0.000 3.489 0.031 H122 #29 C8 #8 2.672 0.548 0.948 -0.400 0.000 3.633 0.027 H122 #29 C14 #15 3.382 -0.001 0.102 -0.104 0.000 3.793 0.025 H122 #29 C17 #18 4.043 -0.022 0.011 -0.032 0.000 3.793 0.025 H122 #29 C18 #19 2.669 0.821 1.297 -0.476 0.000 3.793 0.025 H14 #30 O11 #12 3.310 -0.035 0.037 -0.073 -6.375 3.325 0.035 H14 #30 C12 #13 2.743 0.351 0.677 -0.326 5.664 3.599 0.028 H14 #30 C16 #17 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H14 #30 C17 #18 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H14 #30 C18 #19 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H14 #30 H121 #28 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H15 #31 C13 #14 3.414 -0.006 0.091 -0.098 -1.548 3.793 0.025 H15 #31 C17 #18 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H15 #31 C18 #19 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H15 #31 H14 #30 2.468 0.061 0.205 -0.144 2.226 2.970 0.022 H16 #32 C13 #14 3.892 -0.024 0.018 -0.042 -1.813 3.793 0.025 H16 #32 C14 #15 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H16 #32 C18 #19 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H16 #32 H15 #31 2.478 0.055 0.195 -0.140 2.217 2.970 0.022 H17 #33 C13 #14 3.414 -0.006 0.091 -0.098 -1.548 3.793 0.025 H17 #33 C14 #15 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H17 #33 C15 #16 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H17 #33 H16 #32 2.478 0.055 0.195 -0.140 2.217 2.970 0.022 H18 #34 O11 #12 3.310 -0.035 0.037 -0.073 -6.375 3.325 0.035 H18 #34 C12 #13 2.743 0.351 0.677 -0.326 5.664 3.599 0.028 H18 #34 C14 #15 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H18 #34 C15 #16 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H18 #34 C16 #17 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H18 #34 H122 #29 2.483 0.052 0.190 -0.138 0.000 2.970 0.022 H18 #34 H17 #33 2.468 0.061 0.205 -0.144 2.226 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-(4-(IMIDAZOL-1-YL-3-IUM)PHENYL)-5-METHYL-2,3,4,5-TETRAHYD 981051414 New Structure Name/Conformational Index: FOVRUD RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS PI PAIR ON SP2-N 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=C N2 #2 NC=O C3 #3 C=ON C4 #4 CR C5 #5 CR C6 #6 C=N O7 #7 O=CN C8 #8 CR C11 #9 CB C21 #10 CB C31 #11 CB C41 #12 CB C51 #13 CB C61 #14 CB N12 #15 NIM+ C22 #16 CIM+ N32 #17 NIM+ C42 #18 C5 C52 #19 C5 H2 #20 HNCO H41 #21 HC H42 #22 HC H5 #23 HC H81 #24 HC H82 #25 HC H83 #26 HC H21 #27 HC H31 #28 HC H51 #29 HC H61 #30 HC H22 #31 HC H32 #32 HIM+ H421 #33 HC H52 #34 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 N2 #2 10 C3 #3 3 C4 #4 1 C5 #5 1 C6 #6 3 O7 #7 7 C8 #8 1 C11 #9 37 C21 #10 37 C31 #11 37 C41 #12 37 C51 #13 37 C61 #14 37 N12 #15 81 C22 #16 80 N32 #17 81 C42 #18 78 C52 #19 78 H2 #20 28 H41 #21 5 H42 #22 5 H5 #23 5 H81 #24 5 H82 #25 5 H83 #26 5 H21 #27 5 H31 #28 5 H51 #29 5 H61 #30 5 H22 #31 5 H32 #32 36 H421 #33 5 H52 #34 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 O7 #7 0.000 C8 #8 0.000 C11 #9 0.000 C21 #10 0.000 C31 #11 0.000 C41 #12 0.000 C51 #13 0.000 C61 #14 0.000 N12 #15 0.500 C22 #16 0.000 N32 #17 0.500 C42 #18 0.000 C52 #19 0.000 H2 #20 0.000 H41 #21 0.000 H42 #22 0.000 H5 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 H21 #27 0.000 H31 #28 0.000 H51 #29 0.000 H61 #30 0.000 H22 #31 0.000 H32 #32 0.000 H421 #33 0.000 H52 #34 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.512 N2 #2 -0.368 C3 #3 0.569 C4 #4 0.061 C5 #5 0.061 C6 #6 0.303 O7 #7 -0.570 C8 #8 0.000 C11 #9 0.086 C21 #10 -0.150 C31 #11 -0.150 C41 #12 0.387 C51 #13 -0.150 C61 #14 -0.150 N12 #15 -0.637 C22 #16 0.650 N32 #17 -0.700 C42 #18 0.200 C52 #19 0.200 H2 #20 0.370 H41 #21 0.000 H42 #22 0.000 H5 #23 0.000 H81 #24 0.000 H82 #25 0.000 H83 #26 0.000 H21 #27 0.150 H31 #28 0.150 H51 #29 0.150 H61 #30 0.150 H22 #31 0.150 H32 #32 0.450 H421 #33 0.150 H52 #34 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 96.48013 Bond Stretching 3.44130 Angle Bending 15.42638 Out-of-Plane Bending 0.05749 Stretch-Bend 1.52886 Bond Torsion Rotatable Bonds -1.28394 Ring Bonds 3.19365 Total Torsion 1.90971 Nonbonded vdW Repulsion 69.90975 vdW Attraction -36.37789 Net vdW 33.53186 Electrostatic 40.58454 RMS gradient = 3.36E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 9 10 0 1.361 1.347 0.014 0.061 4.480 N1 #1 C6 #6 9 3 0 1.301 1.290 0.011 0.088 10.077 N2 #2 C3 #3 10 3 0 1.372 1.369 0.003 0.003 5.829 N2 #2 H2 #20 10 28 0 1.016 1.015 0.001 0.001 6.663 C3 #3 C4 #4 3 1 0 1.503 1.492 0.011 0.034 4.190 C3 #3 O7 #7 3 7 0 1.227 1.222 0.005 0.024 12.950 C4 #4 C5 #5 1 1 0 1.523 1.508 0.015 0.063 4.258 C4 #4 H41 #21 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #4 H42 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #5 C6 #6 1 3 0 1.523 1.492 0.031 0.280 4.190 C5 #5 C8 #8 1 1 0 1.530 1.508 0.022 0.140 4.258 C5 #5 H5 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #6 C11 #9 3 37 1 1.504 1.457 0.047 0.637 4.488 C8 #8 H81 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #8 H82 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #8 H83 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #9 C21 #10 37 37 0 1.403 1.374 0.029 0.325 5.573 C11 #9 C61 #14 37 37 0 1.399 1.374 0.025 0.246 5.573 C21 #10 C31 #11 37 37 0 1.400 1.374 0.026 0.264 5.573 C21 #10 H21 #27 37 5 0 1.091 1.084 0.007 0.017 5.306 C31 #11 C41 #12 37 37 0 1.392 1.374 0.018 0.126 5.573 C31 #11 H31 #28 37 5 0 1.083 1.084 -0.001 0.000 5.306 C41 #12 C51 #13 37 37 0 1.394 1.374 0.020 0.162 5.573 C41 #12 N12 #15 37 81 1 1.471 1.440 0.031 0.294 4.531 C51 #13 C61 #14 37 37 0 1.404 1.374 0.030 0.348 5.573 C51 #13 H51 #29 37 5 0 1.083 1.084 -0.001 0.001 5.306 C61 #14 H61 #30 37 5 0 1.087 1.084 0.003 0.004 5.306 N12 #15 C22 #16 81 80 0 1.347 1.335 0.012 0.086 8.237 N12 #15 C52 #19 81 78 0 1.400 1.381 0.019 0.121 5.046 C22 #16 N32 #17 80 81 0 1.338 1.335 0.003 0.005 8.237 C22 #16 H22 #31 80 5 0 1.082 1.076 0.006 0.013 5.633 N32 #17 C42 #18 81 78 0 1.369 1.381 -0.012 0.054 5.046 N32 #17 H32 #32 81 36 0 1.018 1.016 0.002 0.002 6.980 C42 #18 C52 #19 78 78 0 1.367 1.374 -0.007 0.019 5.573 C42 #18 H421 #33 78 5 0 1.076 1.080 -0.004 0.006 5.506 C52 #19 H52 #34 78 5 0 1.076 1.080 -0.004 0.006 5.506 TOTAL BOND STRAIN ENERGY = 3.4413 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 10 9 3 0 118.431 109.548 8.883 2.215 1.365 N1 N2 #2 C3 9 10 3 0 126.059 116.443 9.616 2.220 1.174 N1 N2 #2 H2 9 10 28 0 116.939 114.501 2.438 0.096 0.751 C3 N2 #2 H2 3 10 28 0 116.718 120.277 -3.559 0.164 0.575 N2 C3 #3 C4 10 3 1 0 115.235 112.735 2.500 0.133 0.984 N2 C3 #3 O7 10 3 7 0 122.075 127.152 -5.077 0.531 0.907 C4 C3 #3 O7 1 3 7 0 122.603 124.410 -1.807 0.068 0.938 C3 C4 #4 C5 3 1 1 0 111.270 107.517 3.753 0.234 0.777 C3 C4 #4 H41 3 1 5 0 107.157 108.385 -1.228 0.022 0.650 C3 C4 #4 H42 3 1 5 0 109.175 108.385 0.790 0.009 0.650 C5 C4 #4 H41 1 1 5 0 110.296 110.549 -0.253 0.001 0.636 C5 C4 #4 H42 1 1 5 0 110.760 110.549 0.211 0.001 0.636 H41 C4 #4 H42 5 1 5 0 108.061 108.836 -0.775 0.007 0.516 C4 C5 #5 C6 1 1 3 0 108.903 107.517 1.386 0.032 0.777 C4 C5 #5 C8 1 1 1 0 111.659 109.608 2.051 0.077 0.851 C4 C5 #5 H5 1 1 5 0 107.231 110.549 -3.318 0.157 0.636 C6 C5 #5 C8 3 1 1 0 109.946 107.517 2.429 0.099 0.777 C6 C5 #5 H5 3 1 5 0 110.169 108.385 1.784 0.045 0.650 C8 C5 #5 H5 1 1 5 0 108.894 110.549 -1.655 0.039 0.636 N1 C6 #6 C5 9 3 1 0 121.759 119.788 1.971 0.082 0.978 N1 C6 #6 C11 9 3 37 1 118.249 119.569 -1.320 0.038 0.997 C5 C6 #6 C11 1 3 37 1 119.970 115.191 4.779 0.509 1.051 C5 C8 #8 H81 1 1 5 0 111.178 110.549 0.629 0.005 0.636 C5 C8 #8 H82 1 1 5 0 111.906 110.549 1.357 0.025 0.636 C5 C8 #8 H83 1 1 5 0 110.719 110.549 0.170 0.000 0.636 H81 C8 #8 H82 5 1 5 0 107.001 108.836 -1.835 0.039 0.516 H81 C8 #8 H83 5 1 5 0 107.798 108.836 -1.038 0.012 0.516 H82 C8 #8 H83 5 1 5 0 108.052 108.836 -0.784 0.007 0.516 C6 C11 #9 C21 3 37 37 1 118.539 114.475 4.064 0.281 0.798 C6 C11 #9 C61 3 37 37 1 122.924 114.475 8.449 1.175 0.798 C21 C11 #9 C61 37 37 37 0 118.535 119.977 -1.442 0.031 0.669 C11 C21 #10 C31 37 37 37 0 121.098 119.977 1.121 0.018 0.669 C11 C21 #10 H21 37 37 5 0 120.174 120.571 -0.397 0.002 0.563 C31 C21 #10 H21 37 37 5 0 118.728 120.571 -1.843 0.042 0.563 C21 C31 #11 C41 37 37 37 0 119.587 119.977 -0.390 0.002 0.669 C21 C31 #11 H31 37 37 5 0 117.407 120.571 -3.164 0.126 0.563 C41 C31 #11 H31 37 37 5 0 123.001 120.571 2.430 0.072 0.563 C31 C41 #12 C51 37 37 37 0 120.251 119.977 0.274 0.001 0.669 C31 C41 #12 N12 37 37 81 1 119.597 111.759 7.838 1.405 1.104 C51 C41 #12 N12 37 37 81 1 120.152 111.759 8.393 1.605 1.104 C41 C51 #13 C61 37 37 37 0 119.872 119.977 -0.105 0.000 0.669 C41 C51 #13 H51 37 37 5 0 122.976 120.571 2.405 0.070 0.563 C61 C51 #13 H51 37 37 5 0 117.150 120.571 -3.421 0.148 0.563 C11 C61 #14 C51 37 37 37 0 120.658 119.977 0.681 0.007 0.669 C11 C61 #14 H61 37 37 5 0 121.392 120.571 0.821 0.008 0.563 C51 C61 #14 H61 37 37 5 0 117.947 120.571 -2.624 0.087 0.563 C41 N12 #15 C22 37 81 80 1 124.648 123.333 1.315 0.035 0.940 C41 N12 #15 C52 37 81 78 1 127.629 126.208 1.421 0.039 0.884 C22 N12 #15 C52 80 81 78 0 107.723 110.556 -2.833 0.172 0.957 N12 C22 #16 N32 81 80 81 0 108.049 108.609 -0.560 0.008 1.205 N12 C22 #16 H22 81 80 5 0 127.723 125.682 2.041 0.059 0.651 N32 C22 #16 H22 81 80 5 0 124.225 125.682 -1.457 0.031 0.651 C22 N32 #17 C42 80 81 78 0 110.405 110.556 -0.151 0.000 0.957 C22 N32 #17 H32 80 81 36 0 124.133 124.787 -0.654 0.005 0.575 C42 N32 #17 H32 78 81 36 0 125.461 124.658 0.803 0.008 0.578 N32 C42 #18 C52 81 78 78 0 106.241 105.130 1.111 0.035 1.302 N32 C42 #18 H421 81 78 5 0 119.223 109.881 9.342 0.969 0.542 C52 C42 #18 H421 78 78 5 0 134.536 128.000 6.536 0.488 0.546 N12 C52 #19 C42 81 78 78 0 107.582 105.130 2.452 0.169 1.302 N12 C52 #19 H52 81 78 5 0 120.803 109.881 10.922 1.309 0.542 C42 C52 #19 H52 78 78 5 0 131.612 128.000 3.612 0.152 0.546 TOTAL ANGLE STRAIN ENERGY = 15.4264 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 10 9 3 0 118.431 8.883 0.014 0.093 0.300 C6 N1 #1 N2 3 9 10 0 118.431 8.883 0.011 0.074 0.300 N1 N2 #2 C3 9 10 3 0 126.059 9.616 0.014 0.101 0.300 C3 N2 #2 N1 3 10 9 0 126.059 9.616 0.003 0.020 0.300 N1 N2 #2 H2 9 10 28 0 116.939 2.438 0.014 0.026 0.300 H2 N2 #2 N1 28 10 9 0 116.939 2.438 0.001 0.001 0.100 C3 N2 #2 H2 3 10 28 0 116.718 -3.559 0.003 -0.003 0.137 H2 N2 #2 C3 28 10 3 0 116.718 -3.559 0.001 -0.001 0.066 N2 C3 #3 C4 10 3 1 0 115.235 2.500 0.003 0.012 0.732 C4 C3 #3 N2 1 3 10 0 115.235 2.500 0.011 0.015 0.223 N2 C3 #3 O7 10 3 7 0 122.075 -5.077 0.003 -0.012 0.353 O7 C3 #3 N2 7 3 10 0 122.075 -5.077 0.005 -0.050 0.771 C4 C3 #3 O7 1 3 7 0 122.603 -1.807 0.011 -0.008 0.154 O7 C3 #3 C4 7 3 1 0 122.603 -1.807 0.005 -0.020 0.856 C3 C4 #4 C5 3 1 1 0 111.270 3.753 0.011 0.009 0.092 C5 C4 #4 C3 1 1 3 0 111.270 3.753 0.015 0.029 0.211 C3 C4 #4 H41 3 1 5 0 107.157 -1.228 0.011 -0.005 0.157 H41 C4 #4 C3 5 1 3 0 107.157 -1.228 0.004 -0.001 0.115 C3 C4 #4 H42 3 1 5 0 109.175 0.790 0.011 0.003 0.157 H42 C4 #4 C3 5 1 3 0 109.175 0.790 0.002 0.001 0.115 C5 C4 #4 H41 1 1 5 0 110.296 -0.253 0.015 -0.002 0.227 H41 C4 #4 C5 5 1 1 0 110.296 -0.253 0.004 0.000 0.070 C5 C4 #4 H42 1 1 5 0 110.760 0.211 0.015 0.002 0.227 H42 C4 #4 C5 5 1 1 0 110.760 0.211 0.002 0.000 0.070 H41 C4 #4 H42 5 1 5 0 108.061 -0.775 0.004 -0.001 0.115 H42 C4 #4 H41 5 1 5 0 108.061 -0.775 0.002 -0.001 0.115 C4 C5 #5 C6 1 1 3 0 108.903 1.386 0.015 0.011 0.211 C6 C5 #5 C4 3 1 1 0 108.903 1.386 0.031 0.010 0.092 C4 C5 #5 C8 1 1 1 0 111.659 2.051 0.015 0.015 0.206 C8 C5 #5 C4 1 1 1 0 111.659 2.051 0.022 0.023 0.206 C4 C5 #5 H5 1 1 5 0 107.231 -3.318 0.015 -0.028 0.227 H5 C5 #5 C4 5 1 1 0 107.231 -3.318 0.002 -0.001 0.070 C6 C5 #5 C8 3 1 1 0 109.946 2.429 0.031 0.018 0.092 C8 C5 #5 C6 1 1 3 0 109.946 2.429 0.022 0.028 0.211 C6 C5 #5 H5 3 1 5 0 110.169 1.784 0.031 0.022 0.157 H5 C5 #5 C6 5 1 3 0 110.169 1.784 0.002 0.001 0.115 C8 C5 #5 H5 1 1 5 0 108.894 -1.655 0.022 -0.021 0.227 H5 C5 #5 C8 5 1 1 0 108.894 -1.655 0.002 -0.001 0.070 N1 C6 #6 C5 9 3 1 0 121.759 1.971 0.011 0.017 0.300 C5 C6 #6 N1 1 3 9 0 121.759 1.971 0.031 0.047 0.300 N1 C6 #6 C11 9 3 37 2 118.249 -1.320 0.011 -0.011 0.300 C11 C6 #6 N1 37 3 9 2 118.249 -1.320 0.047 -0.046 0.300 C5 C6 #6 C11 1 3 37 2 119.970 4.779 0.031 0.082 0.217 C11 C6 #6 C5 37 3 1 2 119.970 4.779 0.047 0.116 0.207 C5 C8 #8 H81 1 1 5 0 111.178 0.629 0.022 0.008 0.227 H81 C8 #8 C5 5 1 1 0 111.178 0.629 0.002 0.000 0.070 C5 C8 #8 H82 1 1 5 0 111.906 1.357 0.022 0.017 0.227 H82 C8 #8 C5 5 1 1 0 111.906 1.357 0.002 0.001 0.070 C5 C8 #8 H83 1 1 5 0 110.719 0.170 0.022 0.002 0.227 H83 C8 #8 C5 5 1 1 0 110.719 0.170 0.002 0.000 0.070 H81 C8 #8 H82 5 1 5 0 107.001 -1.835 0.002 -0.001 0.115 H82 C8 #8 H81 5 1 5 0 107.001 -1.835 0.002 -0.001 0.115 H81 C8 #8 H83 5 1 5 0 107.798 -1.038 0.002 -0.001 0.115 H83 C8 #8 H81 5 1 5 0 107.798 -1.038 0.002 -0.001 0.115 H82 C8 #8 H83 5 1 5 0 108.052 -0.784 0.002 -0.001 0.115 H83 C8 #8 H82 5 1 5 0 108.052 -0.784 0.002 0.000 0.115 C6 C11 #9 C21 3 37 37 1 118.539 4.064 0.047 0.085 0.179 C21 C11 #9 C6 37 37 3 1 118.539 4.064 0.029 0.065 0.217 C6 C11 #9 C61 3 37 37 1 122.924 8.449 0.047 0.177 0.179 C61 C11 #9 C6 37 37 3 1 122.924 8.449 0.025 0.117 0.217 C21 C11 #9 C61 37 37 37 0 118.535 -1.442 0.029 0.044 -0.411 C61 C11 #9 C21 37 37 37 0 118.535 -1.442 0.025 0.038 -0.411 C11 C21 #10 C31 37 37 37 0 121.098 1.121 0.029 -0.034 -0.411 C31 C21 #10 C11 37 37 37 0 121.098 1.121 0.026 -0.030 -0.411 C11 C21 #10 H21 37 37 5 0 120.174 -0.397 0.029 -0.007 0.250 H21 C21 #10 C11 5 37 37 0 120.174 -0.397 0.007 -0.002 0.279 C31 C21 #10 H21 37 37 5 0 118.728 -1.843 0.026 -0.030 0.250 H21 C21 #10 C31 5 37 37 0 118.728 -1.843 0.007 -0.009 0.279 C21 C31 #11 C41 37 37 37 0 119.587 -0.390 0.026 0.011 -0.411 C41 C31 #11 C21 37 37 37 0 119.587 -0.390 0.018 0.007 -0.411 C21 C31 #11 H31 37 37 5 0 117.407 -3.164 0.026 -0.052 0.250 H31 C31 #11 C21 5 37 37 0 117.407 -3.164 -0.001 0.002 0.279 C41 C31 #11 H31 37 37 5 0 123.001 2.430 0.018 0.027 0.250 H31 C31 #11 C41 5 37 37 0 123.001 2.430 -0.001 -0.002 0.279 C31 C41 #12 C51 37 37 37 0 120.251 0.274 0.018 -0.005 -0.411 C51 C41 #12 C31 37 37 37 0 120.251 0.274 0.020 -0.006 -0.411 C31 C41 #12 N12 37 37 81 2 119.597 7.838 0.018 0.106 0.300 N12 C41 #12 C31 81 37 37 2 119.597 7.838 0.031 0.183 0.300 C51 C41 #12 N12 37 37 81 2 120.152 8.393 0.020 0.130 0.300 N12 C41 #12 C51 81 37 37 2 120.152 8.393 0.031 0.196 0.300 C41 C51 #13 C61 37 37 37 0 119.872 -0.105 0.020 0.002 -0.411 C61 C51 #13 C41 37 37 37 0 119.872 -0.105 0.030 0.003 -0.411 C41 C51 #13 H51 37 37 5 0 122.976 2.405 0.020 0.031 0.250 H51 C51 #13 C41 5 37 37 0 122.976 2.405 -0.001 -0.002 0.279 C61 C51 #13 H51 37 37 5 0 117.150 -3.421 0.030 -0.065 0.250 H51 C51 #13 C61 5 37 37 0 117.150 -3.421 -0.001 0.003 0.279 C11 C61 #14 C51 37 37 37 0 120.658 0.681 0.025 -0.018 -0.411 C51 C61 #14 C11 37 37 37 0 120.658 0.681 0.030 -0.021 -0.411 C11 C61 #14 H61 37 37 5 0 121.392 0.821 0.025 0.013 0.250 H61 C61 #14 C11 5 37 37 0 121.392 0.821 0.003 0.002 0.279 C51 C61 #14 H61 37 37 5 0 117.947 -2.624 0.030 -0.050 0.250 H61 C61 #14 C51 5 37 37 0 117.947 -2.624 0.003 -0.006 0.279 C41 N12 #15 C22 37 81 80 1 124.648 1.315 0.031 0.031 0.300 C22 N12 #15 C41 80 81 37 1 124.648 1.315 0.012 0.012 0.300 C41 N12 #15 C52 37 81 78 1 127.629 1.421 0.031 0.033 0.300 C52 N12 #15 C41 78 81 37 1 127.629 1.421 0.019 0.020 0.300 C22 N12 #15 C52 80 81 78 0 107.723 -2.833 0.012 -0.036 0.419 C52 N12 #15 C22 78 81 80 0 107.723 -2.833 0.019 -0.048 0.366 N12 C22 #16 N32 81 80 81 0 108.049 -0.560 0.012 -0.013 0.732 N32 C22 #16 N12 81 80 81 0 108.049 -0.560 0.003 -0.003 0.732 N12 C22 #16 H22 81 80 5 0 127.723 2.041 0.012 0.043 0.691 H22 C22 #16 N12 5 80 81 0 127.723 2.041 0.006 -0.003 -0.101 N32 C22 #16 H22 81 80 5 0 124.225 -1.457 0.003 -0.007 0.691 H22 C22 #16 N32 5 80 81 0 124.225 -1.457 0.006 0.002 -0.101 C22 N32 #17 C42 80 81 78 0 110.405 -0.151 0.003 0.000 0.419 C42 N32 #17 C22 78 81 80 0 110.405 -0.151 -0.012 0.002 0.366 C22 N32 #17 H32 80 81 36 0 124.133 -0.654 0.003 -0.002 0.422 H32 N32 #17 C22 36 81 80 0 124.133 -0.654 0.002 0.000 0.018 C42 N32 #17 H32 78 81 36 0 125.461 0.803 -0.012 -0.009 0.368 H32 N32 #17 C42 36 81 78 0 125.461 0.803 0.002 0.000 0.021 N32 C42 #18 C52 81 78 78 0 106.241 1.111 -0.012 -0.011 0.314 C52 C42 #18 N32 78 78 81 0 106.241 1.111 -0.007 0.008 -0.398 N32 C42 #18 H421 81 78 5 0 119.223 9.342 -0.012 -0.071 0.250 H421 C42 #18 N32 5 78 81 0 119.223 9.342 -0.004 -0.008 0.083 C52 C42 #18 H421 78 78 5 0 134.536 6.536 -0.007 -0.028 0.250 H421 C42 #18 C52 5 78 78 0 134.536 6.536 -0.004 -0.018 0.279 N12 C52 #19 C42 81 78 78 0 107.582 2.452 0.019 0.036 0.314 C42 C52 #19 N12 78 78 81 0 107.582 2.452 -0.007 0.017 -0.398 N12 C52 #19 H52 81 78 5 0 120.803 10.922 0.019 0.127 0.250 H52 C52 #19 N12 5 78 81 0 120.803 10.922 -0.004 -0.009 0.083 C42 C52 #19 H52 78 78 5 0 131.612 3.612 -0.007 -0.016 0.250 H52 C52 #19 C42 5 78 78 0 131.612 3.612 -0.004 -0.010 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 1.5289 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 C3 H2 #20 9 10 3 28 5.667 -0.014 -0.020 N1 N2 H2 C3 #3 9 10 28 3 -5.138 -0.012 -0.020 C3 N2 H2 N1 #1 3 10 28 9 5.128 -0.012 -0.020 N2 C3 C4 O7 #7 10 3 1 7 2.787 0.022 0.129 N2 C3 O7 C4 #4 10 3 7 1 -2.975 0.025 0.129 C4 C3 O7 N2 #2 1 3 7 10 2.992 0.025 0.129 N1 C6 C5 C11 #9 9 3 1 37 1.509 0.006 0.130 N1 C6 C11 C5 #5 9 3 37 1 -1.456 0.006 0.130 C5 C6 C11 N1 #1 1 3 37 9 1.481 0.006 0.130 C6 C11 C21 C61 #14 3 37 37 37 -0.384 0.000 0.027 C6 C11 C61 C21 #10 3 37 37 37 0.402 0.000 0.027 C21 C11 C61 C6 #6 37 37 37 3 -0.384 0.000 0.027 C11 C21 C31 H21 #27 37 37 37 5 0.071 0.000 0.015 C11 C21 H21 C31 #11 37 37 5 37 -0.070 0.000 0.015 C31 C21 H21 C11 #9 37 37 5 37 0.069 0.000 0.015 C21 C31 C41 H31 #28 37 37 37 5 0.707 0.000 0.015 C21 C31 H31 C41 #12 37 37 5 37 -0.693 0.000 0.015 C41 C31 H31 C21 #10 37 37 5 37 0.733 0.000 0.015 C31 C41 C51 N12 #15 37 37 37 81 0.088 0.000 0.035 C31 C41 N12 C51 #13 37 37 81 37 -0.087 0.000 0.035 C51 C41 N12 C31 #11 37 37 81 37 0.088 0.000 0.035 C41 C51 C61 H51 #29 37 37 37 5 -0.468 0.000 0.015 C41 C51 H51 C61 #14 37 37 5 37 0.484 0.000 0.015 C61 C51 H51 C41 #12 37 37 5 37 -0.456 0.000 0.015 C11 C61 C51 H61 #30 37 37 37 5 -0.600 0.000 0.015 C11 C61 H61 C51 #13 37 37 5 37 0.604 0.000 0.015 C51 C61 H61 C11 #9 37 37 5 37 -0.584 0.000 0.015 C41 N12 C22 C52 #19 37 81 80 78 0.260 0.000 0.025 C41 N12 C52 C22 #16 37 81 78 80 -0.271 0.000 0.025 C22 N12 C52 C41 #12 80 81 78 37 0.225 0.000 0.025 N12 C22 N32 H22 #31 81 80 81 5 -0.476 0.000 0.057 N12 C22 H22 N32 #17 81 80 5 81 0.572 0.000 0.057 N32 C22 H22 N12 #15 81 80 5 81 -0.547 0.000 0.057 C22 N32 C42 H32 #32 80 81 78 36 -0.207 0.000 0.016 C22 N32 H32 C42 #18 80 81 36 78 0.234 0.000 0.016 C42 N32 H32 C22 #16 78 81 36 80 -0.238 0.000 0.016 N32 C42 C52 H421 #33 81 78 78 5 0.115 0.000 0.046 N32 C42 H421 C52 #19 81 78 5 78 -0.126 0.000 0.046 C52 C42 H421 N32 #17 78 78 5 81 0.155 0.000 0.046 N12 C52 C42 H52 #34 81 78 78 5 -0.491 0.000 0.046 N12 C52 H52 C42 #18 81 78 5 78 0.545 0.000 0.046 C42 C52 H52 N12 #15 78 78 5 81 -0.627 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0575 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C3 #3 C4 9 10 3 1 0 -0.581 0.001 0.000 6.000 0.000 N1 N2 #2 C3 #3 O7 9 10 3 7 0 -177.292 0.013 0.000 6.000 0.000 N1 C6 #6 C5 #5 C4 9 3 1 1 0 34.879 0.243 0.000 0.400 0.300 N1 C6 #6 C5 #5 C8 9 3 1 1 0 -87.756 0.532 0.000 0.400 0.300 N1 C6 #6 C5 #5 H5 9 3 1 5 0 152.225 0.219 0.000 0.400 0.300 N1 C6 #6 C11 #9 C21 9 3 37 37 1 -12.624 0.119 0.000 2.500 0.000 N1 C6 #6 C11 #9 C61 9 3 37 37 1 166.919 0.128 0.000 2.500 0.000 N2 N1 #1 C6 #6 C5 10 9 3 1 0 -3.286 0.053 0.000 16.000 0.000 N2 N1 #1 C6 #6 C11 10 9 3 37 0 178.427 0.012 0.000 16.000 0.000 N2 C3 #3 C4 #4 C5 10 3 1 1 0 33.404 0.058 -0.927 1.112 1.388 N2 C3 #3 C4 #4 H41 10 3 1 5 0 -87.243 0.513 -0.412 0.693 0.087 N2 C3 #3 C4 #4 H42 10 3 1 5 0 155.956 0.127 -0.412 0.693 0.087 C3 N2 #2 N1 #1 C6 3 10 9 3 0 -16.153 0.464 0.000 6.000 0.000 C3 C4 #4 C5 #5 C6 3 1 1 3 0 -47.534 0.254 0.443 0.000 -1.140 C3 C4 #4 C5 #5 C8 3 1 1 1 0 74.065 -0.084 0.066 -0.156 0.143 C3 C4 #4 C5 #5 H5 3 1 1 5 0 -166.729 0.000 -0.256 0.058 0.000 C4 C3 #3 N2 #2 H2 1 3 10 28 0 173.071 0.127 -0.294 5.805 1.342 C4 C5 #5 C6 #6 C11 1 1 3 37 2 -146.862 0.353 0.000 0.500 0.350 C4 C5 #5 C8 #8 H81 1 1 1 5 0 178.806 0.000 0.639 -0.630 0.264 C4 C5 #5 C8 #8 H82 1 1 1 5 0 -61.606 -0.016 0.639 -0.630 0.264 C4 C5 #5 C8 #8 H83 1 1 1 5 0 59.003 0.021 0.639 -0.630 0.264 C5 C4 #4 C3 #3 O7 1 1 3 7 0 -149.905 0.254 0.825 0.139 0.325 C5 C6 #6 C11 #9 C21 1 3 37 37 1 169.057 0.087 0.000 2.428 0.000 C5 C6 #6 C11 #9 C61 1 3 37 37 1 -11.400 0.095 0.000 2.428 0.000 C6 N1 #1 N2 #2 H2 3 9 10 28 0 170.206 0.174 0.000 6.000 0.000 C6 C5 #5 C4 #4 H41 3 1 1 5 0 71.249 -0.117 -0.256 0.058 0.000 C6 C5 #5 C4 #4 H42 3 1 1 5 0 -169.168 0.000 -0.256 0.058 0.000 C6 C5 #5 C8 #8 H81 3 1 1 5 0 -60.200 -0.148 -0.256 0.058 0.000 C6 C5 #5 C8 #8 H82 3 1 1 5 0 59.388 -0.150 -0.256 0.058 0.000 C6 C5 #5 C8 #8 H83 3 1 1 5 0 179.997 0.000 -0.256 0.058 0.000 C6 C11 #9 C21 #10 C31 3 37 37 37 0 179.713 0.000 0.000 7.000 0.000 C6 C11 #9 C21 #10 H21 3 37 37 5 0 -0.205 0.000 0.000 7.000 0.000 C6 C11 #9 C61 #14 C51 3 37 37 37 0 -179.599 0.000 0.000 7.000 0.000 C6 C11 #9 C61 #14 H61 3 37 37 5 0 -0.301 0.000 0.000 7.000 0.000 O7 C3 #3 N2 #2 H2 7 3 10 28 0 -3.639 1.004 1.435 4.975 -0.454 O7 C3 #3 C4 #4 H41 7 3 1 5 0 89.449 -0.925 0.659 -1.407 0.308 O7 C3 #3 C4 #4 H42 7 3 1 5 0 -27.352 0.500 0.659 -1.407 0.308 C8 C5 #5 C4 #4 H41 1 1 1 5 0 -167.153 0.006 0.639 -0.630 0.264 C8 C5 #5 C4 #4 H42 1 1 1 5 0 -47.570 0.219 0.639 -0.630 0.264 C8 C5 #5 C6 #6 C11 1 1 3 37 2 90.502 0.680 0.000 0.500 0.350 C11 C6 #6 C5 #5 H5 37 3 1 5 2 -29.517 0.029 0.000 0.000 0.056 C11 C21 #10 C31 #11 C41 37 37 37 37 0 -0.181 0.000 0.000 7.000 0.000 C11 C21 #10 C31 #11 H31 37 37 37 5 0 -179.384 0.001 0.000 7.000 0.000 C11 C61 #14 C51 #13 C41 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000 C11 C61 #14 C51 #13 H51 37 37 37 5 0 -179.481 0.001 0.000 7.000 0.000 C21 C11 #9 C61 #14 C51 37 37 37 37 0 -0.056 0.000 0.000 7.000 0.000 C21 C11 #9 C61 #14 H61 37 37 37 5 0 179.242 0.001 0.000 7.000 0.000 C21 C31 #11 C41 #12 C51 37 37 37 37 0 0.115 0.000 0.000 7.000 0.000 C21 C31 #11 C41 #12 N12 37 37 37 81 0 -179.784 0.000 0.000 7.000 0.000 C31 C21 #10 C11 #9 C61 37 37 37 37 0 0.150 0.000 0.000 7.000 0.000 C31 C41 #12 C51 #13 C61 37 37 37 37 0 -0.023 0.000 0.000 7.000 0.000 C31 C41 #12 C51 #13 H51 37 37 37 5 0 179.420 0.001 0.000 7.000 0.000 C31 C41 #12 N12 #15 C22 37 37 81 80 1 173.549 0.061 0.000 4.800 0.000 C31 C41 #12 N12 #15 C52 37 37 81 78 1 -6.122 0.055 0.000 4.800 0.000 C41 C31 #11 C21 #10 H21 37 37 37 5 0 179.739 0.000 0.000 7.000 0.000 C41 C51 #13 C61 #14 H61 37 37 37 5 0 -179.328 0.001 0.000 7.000 0.000 C41 N12 #15 C22 #16 N32 37 81 80 81 0 -179.908 0.000 0.000 4.000 0.000 C41 N12 #15 C22 #16 H22 37 81 80 5 0 -0.510 0.000 0.000 4.000 0.000 C41 N12 #15 C52 #19 C42 37 81 78 78 0 179.846 0.000 0.000 4.000 0.000 C41 N12 #15 C52 #19 H52 37 81 78 5 0 -0.726 0.001 0.000 4.000 0.000 C51 C41 #12 C31 #11 H31 37 37 37 5 0 179.272 0.001 0.000 7.000 0.000 C51 C41 #12 N12 #15 C22 37 37 81 80 1 -6.350 0.059 0.000 4.800 0.000 C51 C41 #12 N12 #15 C52 37 37 81 78 1 173.979 0.053 0.000 4.800 0.000 C61 C11 #9 C21 #10 H21 37 37 37 5 0 -179.768 0.000 0.000 7.000 0.000 C61 C51 #13 C41 #12 N12 37 37 37 81 0 179.876 0.000 0.000 7.000 0.000 N12 C41 #12 C31 #11 H31 81 37 37 5 0 -0.627 0.001 0.000 7.000 0.000 N12 C41 #12 C51 #13 H51 81 37 37 5 0 -0.682 0.001 0.000 7.000 0.000 N12 C22 #16 N32 #17 C42 81 80 81 78 0 0.169 0.000 0.000 4.000 0.000 N12 C22 #16 N32 #17 H32 81 80 81 36 0 179.919 0.000 0.000 4.000 0.000 N12 C52 #19 C42 #18 N32 81 78 78 81 0 -0.029 0.000 0.000 7.000 0.000 N12 C52 #19 C42 #18 H421 81 78 78 5 0 179.810 0.000 0.000 7.000 0.000 C22 N12 #15 C52 #19 C42 80 81 78 78 0 0.130 0.000 0.000 4.000 0.000 C22 N12 #15 C52 #19 H52 80 81 78 5 0 179.558 0.000 0.000 4.000 0.000 C22 N32 #17 C42 #18 C52 80 81 78 78 0 -0.085 0.000 0.000 4.000 0.000 C22 N32 #17 C42 #18 H421 80 81 78 5 0 -179.953 0.000 0.000 4.000 0.000 N32 C22 #16 N12 #15 C52 81 80 81 78 0 -0.182 0.000 0.000 4.000 0.000 N32 C42 #18 C52 #19 H52 81 78 78 5 0 -179.371 0.001 0.000 7.000 0.000 C42 N32 #17 C22 #16 H22 78 81 80 5 0 -179.256 0.001 0.000 4.000 0.000 C52 N12 #15 C22 #16 H22 78 81 80 5 0 179.217 0.001 0.000 4.000 0.000 C52 C42 #18 N32 #17 H32 78 78 81 36 0 -179.831 0.000 0.000 4.000 0.000 H41 C4 #4 C5 #5 H5 5 1 1 5 0 -47.947 -0.497 0.284 -1.386 0.314 H42 C4 #4 C5 #5 H5 5 1 1 5 0 71.636 -1.033 0.284 -1.386 0.314 H5 C5 #5 C8 #8 H81 5 1 1 5 0 60.590 -0.840 0.284 -1.386 0.314 H5 C5 #5 C8 #8 H82 5 1 1 5 0 -179.822 0.000 0.284 -1.386 0.314 H5 C5 #5 C8 #8 H83 5 1 1 5 0 -59.213 -0.808 0.284 -1.386 0.314 H21 C21 #10 C31 #11 H31 5 37 37 5 0 0.535 0.001 0.000 7.000 0.000 H51 C51 #13 C61 #14 H61 5 37 37 5 0 1.198 0.003 0.000 7.000 0.000 H22 C22 #16 N32 #17 H32 5 80 81 36 0 0.494 0.000 0.000 4.000 0.000 H32 N32 #17 C42 #18 H421 36 81 78 5 0 0.300 0.000 0.000 4.000 0.000 H421 C42 #18 C52 #19 H52 5 78 78 5 0 0.467 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.9097 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 72.832 33.532 69.910 -36.378 40.585 -1.284 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.825 1.501 2.556 -1.055 -2.705 3.867 0.069 C5 #5 N2 #2 2.754 2.340 3.694 -1.354 -1.994 3.914 0.070 C6 #6 C3 #3 2.806 2.242 3.547 -1.305 15.025 3.984 0.068 O7 #7 N1 #1 3.543 -0.069 0.106 -0.176 20.229 3.655 0.072 O7 #7 C5 #5 3.605 -0.063 0.108 -0.171 -2.369 3.747 0.067 O7 #7 C6 #6 4.028 -0.057 0.028 -0.086 -14.053 3.776 0.066 C8 #8 N1 #1 3.259 0.138 0.559 -0.422 0.000 3.867 0.069 C8 #8 N2 #2 3.386 0.058 0.417 -0.359 0.000 3.914 0.070 C8 #8 C3 #3 3.133 0.486 1.106 -0.620 0.000 3.961 0.068 C8 #8 O7 #7 4.018 -0.057 0.027 -0.084 0.000 3.747 0.067 C11 #9 N2 #2 3.665 -0.023 0.240 -0.262 -2.126 4.055 0.068 C11 #9 C3 #3 4.300 -0.062 0.036 -0.097 3.744 4.095 0.067 C11 #9 C4 #4 3.818 -0.052 0.151 -0.204 0.339 4.075 0.067 C11 #9 C8 #8 3.408 0.161 0.586 -0.425 0.000 4.075 0.067 C21 #10 N1 #1 2.803 2.413 3.763 -1.350 6.703 4.015 0.066 C21 #10 N2 #2 4.157 -0.066 0.049 -0.115 4.357 4.055 0.068 C21 #10 C5 #5 3.882 -0.060 0.123 -0.183 -0.580 4.075 0.067 C21 #10 C8 #8 4.683 -0.043 0.011 -0.053 0.000 4.075 0.067 C31 #11 N1 #1 4.200 -0.062 0.037 -0.099 6.001 4.015 0.066 C31 #11 C6 #6 3.800 -0.047 0.171 -0.218 -2.938 4.095 0.067 C41 #12 C6 #6 4.315 -0.061 0.034 -0.095 8.915 4.095 0.067 C41 #12 C11 #9 2.812 3.723 5.503 -1.779 2.902 4.193 0.068 C51 #13 C5 #5 4.440 -0.054 0.022 -0.076 -0.677 4.075 0.067 C51 #13 C6 #6 3.834 -0.052 0.153 -0.206 -2.912 4.095 0.067 C51 #13 C21 #10 2.786 4.083 5.972 -1.889 1.976 4.193 0.068 C61 #14 N1 #1 3.689 -0.039 0.192 -0.231 5.115 4.015 0.066 C61 #14 C4 #4 4.435 -0.054 0.022 -0.076 -0.677 4.075 0.067 C61 #14 C5 #5 3.039 1.117 2.006 -0.889 -0.738 4.075 0.067 C61 #14 C8 #8 3.564 0.030 0.349 -0.319 0.000 4.075 0.067 C61 #14 C31 #11 2.795 3.954 5.803 -1.850 1.969 4.193 0.068 N12 #15 C11 #9 4.283 -0.054 0.024 -0.079 -4.208 3.975 0.064 N12 #15 C21 #10 3.759 -0.055 0.130 -0.185 6.248 3.975 0.064 N12 #15 C61 #14 3.771 -0.056 0.125 -0.181 6.227 3.975 0.064 C22 #16 C31 #11 3.730 -0.039 0.188 -0.228 -6.424 4.055 0.066 C22 #16 C51 #13 2.942 1.557 2.609 -1.052 -8.117 4.055 0.066 C22 #16 C61 #14 4.344 -0.057 0.027 -0.084 -7.368 4.055 0.066 N32 #17 C41 #12 3.593 -0.021 0.227 -0.248 -18.520 3.975 0.064 N32 #17 C51 #13 4.248 -0.056 0.027 -0.083 8.113 3.975 0.064 C42 #18 C31 #11 4.336 -0.065 0.044 -0.109 -2.271 4.193 0.068 C42 #18 C41 #12 3.666 0.032 0.357 -0.325 5.187 4.193 0.068 C42 #18 C51 #13 4.688 -0.049 0.016 -0.065 -2.103 4.193 0.068 C52 #19 C21 #10 4.416 -0.062 0.035 -0.097 -2.230 4.193 0.068 C52 #19 C31 #11 3.017 1.760 2.898 -1.138 -2.436 4.193 0.068 C52 #19 C51 #13 3.808 -0.028 0.226 -0.254 -1.937 4.193 0.068 H2 #20 C4 #4 3.349 -0.032 0.025 -0.057 1.654 3.276 0.033 H2 #20 C6 #6 3.183 -0.031 0.052 -0.083 8.631 3.299 0.033 H2 #20 O7 #7 2.484 -0.019 0.015 -0.034 -20.724 2.443 0.019 H41 #21 N1 #1 3.145 -0.009 0.114 -0.123 0.000 3.489 0.031 H41 #21 N2 #2 2.885 0.142 0.376 -0.234 0.000 3.563 0.030 H41 #21 C6 #6 2.815 0.271 0.558 -0.287 0.000 3.633 0.027 H41 #21 O7 #7 2.887 0.010 0.176 -0.166 0.000 3.280 0.036 H41 #21 C8 #8 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H41 #21 C11 #9 3.963 -0.023 0.014 -0.037 0.000 3.793 0.025 H42 #22 N2 #2 3.308 -0.021 0.076 -0.096 0.000 3.563 0.030 H42 #22 C6 #6 3.436 -0.023 0.056 -0.079 0.000 3.633 0.027 H42 #22 O7 #7 2.571 0.301 0.652 -0.351 0.000 3.280 0.036 H42 #22 C8 #8 2.690 0.458 0.828 -0.370 0.000 3.599 0.028 H5 #23 N1 #1 3.313 -0.027 0.060 -0.087 0.000 3.489 0.031 H5 #23 N2 #2 3.746 -0.027 0.016 -0.043 0.000 3.563 0.030 H5 #23 C3 #3 3.410 -0.022 0.061 -0.083 0.000 3.633 0.027 H5 #23 C11 #9 2.731 0.634 1.046 -0.411 0.000 3.793 0.025 H5 #23 C21 #10 4.063 -0.021 0.010 -0.031 0.000 3.793 0.025 H5 #23 C51 #13 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025 H5 #23 C61 #14 2.717 0.672 1.097 -0.425 0.000 3.793 0.025 H5 #23 H41 #21 2.382 0.123 0.304 -0.181 0.000 2.970 0.022 H5 #23 H42 #22 2.542 0.027 0.145 -0.119 0.000 2.970 0.022 H81 #24 N1 #1 3.665 -0.029 0.017 -0.045 0.000 3.489 0.031 H81 #24 C4 #4 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H81 #24 C6 #6 2.760 0.360 0.685 -0.326 0.000 3.633 0.027 H81 #24 C11 #9 3.190 0.052 0.203 -0.152 0.000 3.793 0.025 H81 #24 C61 #14 3.041 0.140 0.347 -0.206 0.000 3.793 0.025 H81 #24 H5 #23 2.505 0.042 0.173 -0.131 0.000 2.970 0.022 H82 #25 N1 #1 3.091 0.003 0.140 -0.137 0.000 3.489 0.031 H82 #25 N2 #2 2.971 0.078 0.271 -0.194 0.000 3.563 0.030 H82 #25 C3 #3 2.863 0.209 0.467 -0.257 0.000 3.633 0.027 H82 #25 C4 #4 2.814 0.242 0.519 -0.277 0.000 3.599 0.028 H82 #25 C6 #6 2.765 0.352 0.674 -0.322 0.000 3.633 0.027 H82 #25 O7 #7 3.605 -0.028 0.011 -0.039 0.000 3.280 0.036 H82 #25 C11 #9 3.844 -0.024 0.021 -0.045 0.000 3.793 0.025 H82 #25 H42 #22 3.021 -0.021 0.017 -0.039 0.000 2.970 0.022 H82 #25 H5 #23 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H83 #26 C3 #3 3.564 -0.027 0.035 -0.062 0.000 3.633 0.027 H83 #26 C4 #4 2.776 0.297 0.599 -0.302 0.000 3.599 0.028 H83 #26 C6 #6 3.460 -0.025 0.051 -0.075 0.000 3.633 0.027 H83 #26 H42 #22 2.489 0.049 0.185 -0.136 0.000 2.970 0.022 H83 #26 H5 #23 2.489 0.049 0.185 -0.136 0.000 2.970 0.022 H21 #27 N1 #1 2.470 0.971 1.551 -0.580 -10.119 3.489 0.031 H21 #27 N2 #2 3.737 -0.027 0.016 -0.043 -4.840 3.563 0.030 H21 #27 C6 #6 2.696 0.490 0.868 -0.378 4.119 3.633 0.027 H21 #27 C41 #12 3.394 -0.003 0.098 -0.101 4.198 3.793 0.025 H21 #27 C51 #13 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H21 #27 C61 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H31 #28 C11 #9 3.400 -0.004 0.096 -0.100 0.933 3.793 0.025 H31 #28 C51 #13 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H31 #28 C61 #14 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H31 #28 N12 #15 2.734 0.187 0.462 -0.275 -8.549 3.409 0.033 H31 #28 C52 #19 2.736 0.621 1.027 -0.406 3.576 3.793 0.025 H31 #28 H21 #27 2.423 0.089 0.251 -0.162 2.266 2.970 0.022 H51 #29 C11 #9 3.394 -0.003 0.098 -0.101 0.935 3.793 0.025 H51 #29 C21 #10 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025 H51 #29 C31 #11 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H51 #29 N12 #15 2.747 0.172 0.438 -0.266 -8.508 3.409 0.033 H51 #29 C22 #16 2.675 0.442 0.810 -0.368 11.881 3.563 0.029 H61 #30 C5 #5 2.708 0.418 0.772 -0.354 1.102 3.599 0.028 H61 #30 C6 #6 2.803 0.290 0.585 -0.295 3.965 3.633 0.027 H61 #30 C8 #8 3.020 0.063 0.238 -0.176 0.000 3.599 0.028 H61 #30 C21 #10 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025 H61 #30 C31 #11 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H61 #30 C41 #12 3.393 -0.003 0.098 -0.102 4.199 3.793 0.025 H61 #30 H5 #23 2.180 0.443 0.762 -0.319 0.000 2.970 0.022 H61 #30 H81 #24 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H61 #30 H51 #29 2.408 0.101 0.269 -0.168 2.280 2.970 0.022 H22 #31 C41 #12 2.867 0.345 0.645 -0.301 4.956 3.793 0.025 H22 #31 C51 #13 2.778 0.517 0.886 -0.369 -2.642 3.793 0.025 H22 #31 C42 #18 3.258 0.027 0.159 -0.132 2.259 3.793 0.025 H22 #31 C52 #19 3.274 0.022 0.150 -0.128 2.248 3.793 0.025 H22 #31 H51 #29 2.136 0.563 0.926 -0.363 3.418 2.970 0.022 H32 #32 N12 #15 3.150 -0.036 0.035 -0.071 -22.310 3.146 0.036 H32 #32 C52 #19 3.174 -0.023 0.075 -0.099 6.953 3.403 0.031 H32 #32 H22 #31 2.518 -0.006 0.077 -0.083 6.546 2.792 0.021 H421 #33 N12 #15 3.300 -0.032 0.050 -0.081 -7.104 3.409 0.033 H421 #33 C22 #16 3.222 -0.010 0.101 -0.111 7.421 3.563 0.029 H421 #33 H32 #32 2.487 -0.001 0.089 -0.090 6.626 2.792 0.021 H52 #34 C31 #11 2.773 0.528 0.900 -0.372 -2.646 3.793 0.025 H52 #34 C41 #12 2.859 0.358 0.665 -0.307 4.970 3.793 0.025 H52 #34 C22 #16 3.232 -0.011 0.097 -0.109 7.399 3.563 0.029 H52 #34 N32 #17 3.250 -0.030 0.060 -0.090 -7.924 3.409 0.033 H52 #34 H31 #28 2.135 0.567 0.932 -0.365 3.420 2.970 0.022 H52 #34 H421 #33 2.837 -0.020 0.039 -0.058 1.941 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-CHLORO-9,9-DIMETHYL-9H-IMIDAZO(1,2-B)PYRAZOLO(4,3-D)PYRID 981051414 New Structure Name/Conformational Index: FOWBEY RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 3 has 4 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL N1 #2 N5B C2 #3 C5B C3 #4 C5A N4 #5 NPYL N5 #6 N=C C6 #7 C=N C61 #8 C=C N7 #9 N=N N8 #10 N=N C9 #11 CR C91 #12 C=C C92 #13 C5A C10 #14 CR C11 #15 CR H2 #16 HC H3 #17 HC H101 #18 HC H102 #19 HC H103 #20 HC H111 #21 HC H112 #22 HC H113 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 N1 #2 66 C2 #3 64 C3 #4 63 N4 #5 39 N5 #6 9 C6 #7 3 C61 #8 2 N7 #9 9 N8 #10 9 C9 #11 1 C91 #12 2 C92 #13 63 C10 #14 1 C11 #15 1 H2 #16 5 H3 #17 5 H101 #18 5 H102 #19 5 H103 #20 5 H111 #21 5 H112 #22 5 H113 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 N1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N4 #5 0.000 N5 #6 0.000 C6 #7 0.000 C61 #8 0.000 N7 #9 0.000 N8 #10 0.000 C9 #11 0.000 C91 #12 0.000 C92 #13 0.000 C10 #14 0.000 C11 #15 0.000 H2 #16 0.000 H3 #17 0.000 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000 H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.209 N1 #2 -0.565 C2 #3 0.077 C3 #4 -0.302 N4 #5 0.505 N5 #6 -0.652 C6 #7 0.645 C61 #8 0.185 N7 #9 -0.171 N8 #10 -0.246 C9 #11 0.384 C91 #12 -0.093 C92 #13 0.142 C10 #14 0.000 C11 #15 0.000 H2 #16 0.150 H3 #17 0.150 H101 #18 0.000 H102 #19 0.000 H103 #20 0.000 H111 #21 0.000 H112 #22 0.000 H113 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 27.87891 Bond Stretching 2.06718 Angle Bending 14.37699 Out-of-Plane Bending 0.00000 Stretch-Bend -0.04793 Bond Torsion Rotatable Bonds -0.22890 Ring Bonds -0.95467 Total Torsion -1.18357 Nonbonded vdW Repulsion 36.81221 vdW Attraction -22.44888 Net vdW 14.36332 Electrostatic -1.69709 RMS gradient = 3.06E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C6 #7 12 3 0 1.727 1.715 0.012 0.033 3.449 N1 #2 C2 #3 66 64 0 1.373 1.369 0.004 0.006 4.456 N1 #2 C92 #13 66 63 0 1.315 1.313 0.002 0.002 8.326 C2 #3 C3 #4 64 63 0 1.375 1.377 -0.002 0.001 7.118 C2 #3 H2 #16 64 5 0 1.083 1.080 0.003 0.004 5.506 C3 #4 N4 #5 63 39 0 1.367 1.364 0.003 0.003 6.301 C3 #4 H3 #17 63 5 0 1.080 1.080 0.000 0.000 5.531 N4 #5 N5 #6 39 9 1 1.367 1.337 0.030 0.285 4.685 N4 #5 C92 #13 39 63 0 1.390 1.364 0.026 0.281 6.301 N5 #6 C6 #7 9 3 0 1.303 1.290 0.013 0.119 10.077 C6 #7 C61 #8 3 2 1 1.484 1.468 0.016 0.082 4.565 C61 #8 N7 #9 2 9 1 1.363 1.360 0.003 0.004 6.385 C61 #8 C91 #12 2 2 0 1.331 1.333 -0.002 0.002 9.505 N7 #9 N8 #10 9 9 0 1.268 1.243 0.025 0.308 7.256 N8 #10 C9 #11 9 1 0 1.505 1.458 0.047 0.683 4.763 C9 #11 C91 #12 1 2 0 1.487 1.482 0.005 0.009 4.539 C9 #11 C10 #14 1 1 0 1.527 1.508 0.019 0.111 4.258 C9 #11 C11 #15 1 1 0 1.527 1.508 0.019 0.111 4.258 C91 #12 C92 #13 2 63 1 1.402 1.400 0.002 0.002 6.030 C10 #14 H101 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #14 H102 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #14 H103 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #15 H111 #21 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #15 H112 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #15 H113 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 2.0672 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #2 C92 64 66 63 0 105.040 103.779 1.261 0.042 1.206 N1 C2 #3 C3 66 64 63 0 111.103 111.621 -0.518 0.006 1.038 N1 C2 #3 H2 66 64 5 0 121.221 120.478 0.743 0.008 0.699 C3 C2 #3 H2 63 64 5 0 127.676 126.170 1.506 0.025 0.501 C2 C3 #4 N4 64 63 39 0 105.603 107.255 -1.652 0.049 0.813 C2 C3 #4 H3 64 63 5 0 132.729 131.721 1.008 0.013 0.577 N4 C3 #4 H3 39 63 5 0 121.668 121.127 0.541 0.004 0.617 C3 N4 #5 N5 63 39 9 1 125.443 127.725 -2.282 0.114 0.981 C3 N4 #5 C92 63 39 63 0 106.612 109.599 -2.987 0.230 1.152 N5 N4 #5 C92 9 39 63 1 127.945 127.725 0.220 0.001 0.981 N4 N5 #6 C6 39 9 3 1 113.232 108.538 4.694 0.652 1.396 CL1 C6 #7 N5 12 3 9 0 115.290 118.046 -2.756 0.179 1.056 CL1 C6 #7 C61 12 3 2 1 120.486 120.769 -0.283 0.002 0.901 N5 C6 #7 C61 9 3 2 1 124.224 122.253 1.971 0.070 0.831 C6 C61 #8 N7 3 2 9 2 127.130 117.648 9.482 1.850 1.005 C6 C61 #8 C91 3 2 2 1 118.694 111.297 7.397 0.620 0.545 N7 C61 #8 C91 9 2 2 1 114.176 123.536 -9.360 1.964 0.960 C61 N7 #9 N8 2 9 9 1 109.022 112.528 -3.506 0.361 1.306 N7 N8 #10 C9 9 9 1 0 110.214 110.005 0.209 0.001 1.306 N8 C9 #11 C91 9 1 2 0 101.764 109.577 -7.813 1.578 1.118 N8 C9 #11 C10 9 1 1 0 108.493 108.194 0.299 0.002 1.136 N8 C9 #11 C11 9 1 1 0 108.493 108.194 0.299 0.002 1.136 C91 C9 #11 C10 2 1 1 0 112.946 109.445 3.501 0.193 0.736 C91 C9 #11 C11 2 1 1 0 112.944 109.445 3.499 0.193 0.736 C10 C9 #11 C11 1 1 1 0 111.573 109.608 1.965 0.071 0.851 C61 C91 #12 C9 2 2 1 0 104.824 122.141 -17.317 4.952 0.672 C61 C91 #12 C92 2 2 63 1 119.582 118.277 1.305 0.035 0.948 C9 C91 #12 C92 1 2 63 1 135.594 127.945 7.649 0.932 0.768 N1 C92 #13 N4 66 63 39 0 111.642 110.865 0.777 0.013 1.012 N1 C92 #13 C91 66 63 2 1 132.034 132.383 -0.349 0.002 0.828 N4 C92 #13 C91 39 63 2 1 116.323 117.864 -1.541 0.054 1.027 C9 C10 #14 H101 1 1 5 0 111.523 110.549 0.974 0.013 0.636 C9 C10 #14 H102 1 1 5 0 111.344 110.549 0.795 0.009 0.636 C9 C10 #14 H103 1 1 5 0 110.903 110.549 0.354 0.002 0.636 H101 C10 #14 H102 5 1 5 0 107.857 108.836 -0.979 0.011 0.516 H101 C10 #14 H103 5 1 5 0 107.051 108.836 -1.785 0.036 0.516 H102 C10 #14 H103 5 1 5 0 107.973 108.836 -0.863 0.008 0.516 C9 C11 #15 H111 1 1 5 0 111.526 110.549 0.977 0.013 0.636 C9 C11 #15 H112 1 1 5 0 111.342 110.549 0.793 0.009 0.636 C9 C11 #15 H113 1 1 5 0 110.907 110.549 0.358 0.002 0.636 H111 C11 #15 H112 5 1 5 0 107.853 108.836 -0.983 0.011 0.516 H111 C11 #15 H113 5 1 5 0 107.051 108.836 -1.785 0.037 0.516 H112 C11 #15 H113 5 1 5 0 107.974 108.836 -0.862 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 14.3770 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #2 C92 64 66 63 0 105.040 1.261 0.004 -0.002 -0.173 C92 N1 #2 C2 63 66 64 0 105.040 1.261 0.002 0.001 0.213 N1 C2 #3 C3 66 64 63 0 111.103 -0.518 0.004 0.000 0.078 C3 C2 #3 N1 63 64 66 0 111.103 -0.518 -0.002 0.000 0.171 N1 C2 #3 H2 66 64 5 0 121.221 0.743 0.004 0.004 0.452 H2 C2 #3 N1 5 64 66 0 121.221 0.743 0.003 0.001 0.113 C3 C2 #3 H2 63 64 5 0 127.676 1.506 -0.002 -0.002 0.345 H2 C2 #3 C3 5 64 63 0 127.676 1.506 0.003 0.001 0.086 C2 C3 #4 N4 64 63 39 0 105.603 -1.652 -0.002 0.003 0.409 N4 C3 #4 C2 39 63 64 0 105.603 -1.652 0.003 -0.004 0.422 C2 C3 #4 H3 64 63 5 0 132.729 1.008 -0.002 -0.001 0.370 H3 C3 #4 C2 5 63 64 0 132.729 1.008 0.000 0.000 0.055 N4 C3 #4 H3 39 63 5 0 121.668 0.541 0.003 0.002 0.654 H3 C3 #4 N4 5 63 39 0 121.668 0.541 0.000 0.000 0.009 C3 N4 #5 N5 63 39 9 1 125.443 -2.282 0.003 -0.004 0.300 N5 N4 #5 C3 9 39 63 1 125.443 -2.282 0.030 -0.051 0.300 C3 N4 #5 C92 63 39 63 0 106.612 -2.987 0.003 -0.009 0.469 C92 N4 #5 C3 63 39 63 0 106.612 -2.987 0.026 -0.090 0.469 N5 N4 #5 C92 9 39 63 1 127.945 0.220 0.030 0.005 0.300 C92 N4 #5 N5 63 39 9 1 127.945 0.220 0.026 0.004 0.300 N4 N5 #6 C6 39 9 3 2 113.232 4.694 0.030 0.106 0.300 C6 N5 #6 N4 3 9 39 2 113.232 4.694 0.013 0.046 0.300 CL1 C6 #7 N5 12 3 9 0 115.290 -2.756 0.012 -0.040 0.500 N5 C6 #7 CL1 9 3 12 0 115.290 -2.756 0.013 -0.027 0.300 CL1 C6 #7 C61 12 3 2 1 120.486 -0.283 0.012 -0.004 0.500 C61 C6 #7 CL1 2 3 12 1 120.486 -0.283 0.016 -0.003 0.300 N5 C6 #7 C61 9 3 2 1 124.224 1.971 0.013 0.039 0.610 C61 C6 #7 N5 2 3 9 1 124.224 1.971 0.016 0.018 0.227 C6 C61 #8 N7 3 2 9 3 127.130 9.482 0.016 0.115 0.300 N7 C61 #8 C6 9 2 3 3 127.130 9.482 0.003 0.021 0.300 C6 C61 #8 C91 3 2 2 2 118.694 7.397 0.016 0.033 0.112 C91 C61 #8 C6 2 2 3 2 118.694 7.397 -0.002 -0.005 0.155 N7 C61 #8 C91 9 2 2 2 114.176 -9.360 0.003 -0.021 0.300 C91 C61 #8 N7 2 2 9 2 114.176 -9.360 -0.002 0.013 0.300 C61 N7 #9 N8 2 9 9 1 109.022 -3.506 0.003 -0.008 0.300 N8 N7 #9 C61 9 9 2 1 109.022 -3.506 0.025 -0.066 0.300 N7 N8 #10 C9 9 9 1 0 110.214 0.209 0.025 0.004 0.300 C9 N8 #10 N7 1 9 9 0 110.214 0.209 0.047 0.007 0.300 N8 C9 #11 C91 9 1 2 0 101.764 -7.813 0.047 -0.275 0.300 C91 C9 #11 N8 2 1 9 0 101.764 -7.813 0.005 -0.031 0.300 N8 C9 #11 C10 9 1 1 0 108.493 0.299 0.047 0.011 0.300 C10 C9 #11 N8 1 1 9 0 108.493 0.299 0.019 0.004 0.300 N8 C9 #11 C11 9 1 1 0 108.493 0.299 0.047 0.011 0.300 C11 C9 #11 N8 1 1 9 0 108.493 0.299 0.019 0.004 0.300 C91 C9 #11 C10 2 1 1 0 112.946 3.501 0.005 0.009 0.197 C10 C9 #11 C91 1 1 2 0 112.946 3.501 0.019 0.023 0.136 C91 C9 #11 C11 2 1 1 0 112.944 3.499 0.005 0.009 0.197 C11 C9 #11 C91 1 1 2 0 112.944 3.499 0.019 0.023 0.136 C10 C9 #11 C11 1 1 1 0 111.573 1.965 0.019 0.020 0.206 C11 C9 #11 C10 1 1 1 0 111.573 1.965 0.019 0.020 0.206 C61 C91 #12 C9 2 2 1 0 104.824 -17.317 -0.002 0.017 0.207 C9 C91 #12 C61 1 2 2 0 104.824 -17.317 0.005 -0.047 0.203 C61 C91 #12 C92 2 2 63 2 119.582 1.305 -0.002 -0.002 0.300 C92 C91 #12 C61 63 2 2 2 119.582 1.305 0.002 0.002 0.300 C9 C91 #12 C92 1 2 63 2 135.594 7.649 0.005 0.031 0.300 C92 C91 #12 C9 63 2 1 2 135.594 7.649 0.002 0.013 0.300 N1 C92 #13 N4 66 63 39 0 111.642 0.777 0.002 0.002 0.525 N4 C92 #13 N1 39 63 66 0 111.642 0.777 0.026 0.022 0.436 N1 C92 #13 C91 66 63 2 1 132.034 -0.349 0.002 -0.001 0.300 C91 C92 #13 N1 2 63 66 1 132.034 -0.349 0.002 -0.001 0.300 N4 C92 #13 C91 39 63 2 1 116.323 -1.541 0.026 -0.030 0.300 C91 C92 #13 N4 2 63 39 1 116.323 -1.541 0.002 -0.003 0.300 C9 C10 #14 H101 1 1 5 0 111.523 0.974 0.019 0.011 0.227 H101 C10 #14 C9 5 1 1 0 111.523 0.974 0.003 0.001 0.070 C9 C10 #14 H102 1 1 5 0 111.344 0.795 0.019 0.009 0.227 H102 C10 #14 C9 5 1 1 0 111.344 0.795 0.003 0.000 0.070 C9 C10 #14 H103 1 1 5 0 110.903 0.354 0.019 0.004 0.227 H103 C10 #14 C9 5 1 1 0 110.903 0.354 0.003 0.000 0.070 H101 C10 #14 H102 5 1 5 0 107.857 -0.979 0.003 -0.001 0.115 H102 C10 #14 H101 5 1 5 0 107.857 -0.979 0.003 -0.001 0.115 H101 C10 #14 H103 5 1 5 0 107.051 -1.785 0.003 -0.002 0.115 H103 C10 #14 H101 5 1 5 0 107.051 -1.785 0.003 -0.002 0.115 H102 C10 #14 H103 5 1 5 0 107.973 -0.863 0.003 -0.001 0.115 H103 C10 #14 H102 5 1 5 0 107.973 -0.863 0.003 -0.001 0.115 C9 C11 #15 H111 1 1 5 0 111.526 0.977 0.019 0.011 0.227 H111 C11 #15 C9 5 1 1 0 111.526 0.977 0.003 0.001 0.070 C9 C11 #15 H112 1 1 5 0 111.342 0.793 0.019 0.009 0.227 H112 C11 #15 C9 5 1 1 0 111.342 0.793 0.003 0.000 0.070 C9 C11 #15 H113 1 1 5 0 110.907 0.358 0.019 0.004 0.227 H113 C11 #15 C9 5 1 1 0 110.907 0.358 0.003 0.000 0.070 H111 C11 #15 H112 5 1 5 0 107.853 -0.983 0.003 -0.001 0.115 H112 C11 #15 H111 5 1 5 0 107.853 -0.983 0.003 -0.001 0.115 H111 C11 #15 H113 5 1 5 0 107.051 -1.785 0.003 -0.002 0.115 H113 C11 #15 H111 5 1 5 0 107.051 -1.785 0.003 -0.002 0.115 H112 C11 #15 H113 5 1 5 0 107.974 -0.862 0.003 -0.001 0.115 H113 C11 #15 H112 5 1 5 0 107.974 -0.862 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0479 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 C3 H2 #16 66 64 63 5 0.000 0.000 0.043 N1 C2 H2 C3 #4 66 64 5 63 0.000 0.000 0.043 C3 C2 H2 N1 #2 63 64 5 66 0.000 0.000 0.043 C2 C3 N4 H3 #17 64 63 39 5 0.000 0.000 0.019 C2 C3 H3 N4 #5 64 63 5 39 0.000 0.000 0.019 N4 C3 H3 C2 #3 39 63 5 64 0.000 0.000 0.019 C3 N4 N5 C92 #13 63 39 9 63 0.000 0.000 0.020 C3 N4 C92 N5 #6 63 39 63 9 0.000 0.000 0.020 N5 N4 C92 C3 #4 9 39 63 63 0.000 0.000 0.020 CL1 C6 N5 C61 #8 12 3 9 2 0.000 0.000 0.130 CL1 C6 C61 N5 #6 12 3 2 9 0.000 0.000 0.130 N5 C6 C61 CL1 #1 9 3 2 12 0.000 0.000 0.130 C6 C61 N7 C91 #12 3 2 9 2 0.000 0.000 0.020 C6 C61 C91 N7 #9 3 2 2 9 0.000 0.000 0.020 N7 C61 C91 C6 #7 9 2 2 3 0.000 0.000 0.020 C61 C91 C9 C92 #13 2 2 1 63 0.000 0.000 0.027 C61 C91 C92 C9 #11 2 2 63 1 0.000 0.000 0.027 C9 C91 C92 C61 #8 1 2 63 2 0.000 0.000 0.027 N1 C92 N4 C91 #12 66 63 39 2 0.000 0.000 0.050 N1 C92 C91 N4 #5 66 63 2 39 0.000 0.000 0.050 N4 C92 C91 N1 #2 39 63 2 66 0.000 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C6 #7 N5 #6 N4 12 3 9 39 0 179.998 0.000 0.000 16.000 0.000 CL1 C6 #7 C61 #8 N7 12 3 2 9 1 -0.001 0.000 0.000 2.500 0.000 CL1 C6 #7 C61 #8 C91 12 3 2 2 1 -179.998 0.000 0.000 2.500 0.000 N1 C2 #3 C3 #4 N4 66 64 63 39 0 0.004 0.000 0.000 7.000 0.000 N1 C2 #3 C3 #4 H3 66 64 63 5 0 180.000 0.000 0.000 7.000 0.000 N1 C92 #13 N4 #5 C3 66 63 39 63 0 0.002 0.000 0.000 4.000 0.000 N1 C92 #13 N4 #5 N5 66 63 39 9 0 179.998 0.000 0.000 4.000 0.000 N1 C92 #13 C91 #12 C61 66 63 2 2 1 -179.997 0.000 0.000 1.800 0.000 N1 C92 #13 C91 #12 C9 66 63 2 1 1 0.007 0.000 0.000 1.800 0.000 C2 N1 #2 C92 #13 N4 64 66 63 39 0 0.000 0.000 0.000 7.000 0.000 C2 N1 #2 C92 #13 C91 64 66 63 2 0 179.997 0.000 0.000 7.000 0.000 C2 C3 #4 N4 #5 N5 64 63 39 9 0 -180.000 0.000 0.000 4.000 0.000 C2 C3 #4 N4 #5 C92 64 63 39 63 0 -0.003 0.000 0.000 4.000 0.000 C3 C2 #3 N1 #2 C92 63 64 66 63 0 -0.003 0.000 0.000 7.000 0.000 C3 N4 #5 N5 #6 C6 63 39 9 3 1 179.996 0.000 0.000 6.000 0.000 C3 N4 #5 C92 #13 C91 63 39 63 2 0 -179.995 0.000 0.000 4.000 0.000 N4 C3 #4 C2 #3 H2 39 63 64 5 0 -179.995 0.000 0.000 7.000 0.000 N4 N5 #6 C6 #7 C61 39 9 3 2 0 -0.002 0.000 0.000 16.000 0.000 N4 C92 #13 C91 #12 C61 39 63 2 2 1 -0.001 0.000 0.000 1.800 0.000 N4 C92 #13 C91 #12 C9 39 63 2 1 1 -179.996 0.000 0.000 1.800 0.000 N5 N4 #5 C3 #4 H3 9 39 63 5 0 0.004 0.000 0.000 4.000 0.000 N5 N4 #5 C92 #13 C91 9 39 63 2 0 0.001 0.000 0.000 4.000 0.000 N5 C6 #7 C61 #8 N7 9 3 2 9 1 179.999 0.000 0.000 2.500 0.000 N5 C6 #7 C61 #8 C91 9 3 2 2 1 0.002 0.777 0.296 1.514 0.481 C6 N5 #6 N4 #5 C92 3 9 39 63 1 0.001 0.000 0.000 6.000 0.000 C6 C61 #8 N7 #9 N8 3 2 9 9 1 -179.995 0.000 0.000 1.800 0.000 C6 C61 #8 C91 #12 C9 3 2 2 1 0 179.996 0.000 0.000 12.000 0.000 C6 C61 #8 C91 #12 C92 3 2 2 63 0 0.000 0.000 0.000 12.000 0.000 C61 N7 #9 N8 #10 C9 2 9 9 1 5 -0.002 0.000 0.000 12.000 0.000 C61 C91 #12 C9 #11 N8 2 2 1 9 5 0.000 -0.650 0.000 0.000 -0.650 C61 C91 #12 C9 #11 C10 2 2 1 1 0 -116.104 -0.541 -0.494 0.274 -0.630 C61 C91 #12 C9 #11 C11 2 2 1 1 0 116.103 -0.541 -0.494 0.274 -0.630 N7 C61 #8 C91 #12 C9 9 2 2 1 5 -0.001 0.000 0.000 12.000 0.000 N7 C61 #8 C91 #12 C92 9 2 2 63 0 -179.998 0.000 0.000 12.000 0.000 N7 N8 #10 C9 #11 C91 9 9 1 2 5 0.001 0.000 0.000 0.000 0.000 N7 N8 #10 C9 #11 C10 9 9 1 1 0 119.313 0.000 0.000 0.000 0.000 N7 N8 #10 C9 #11 C11 9 9 1 1 0 -119.309 0.000 0.000 0.000 0.000 N8 N7 #9 C61 #8 C91 9 9 2 2 1 0.002 0.000 0.000 1.800 0.000 N8 C9 #11 C91 #12 C92 9 1 2 63 2 179.996 0.000 0.000 0.000 0.000 N8 C9 #11 C10 #14 H101 9 1 1 5 0 -58.532 0.000 0.000 0.000 0.300 N8 C9 #11 C10 #14 H102 9 1 1 5 0 -179.064 0.000 0.000 0.000 0.300 N8 C9 #11 C10 #14 H103 9 1 1 5 0 60.680 0.000 0.000 0.000 0.300 N8 C9 #11 C11 #15 H111 9 1 1 5 0 58.536 0.000 0.000 0.000 0.300 N8 C9 #11 C11 #15 H112 9 1 1 5 0 179.063 0.000 0.000 0.000 0.300 N8 C9 #11 C11 #15 H113 9 1 1 5 0 -60.678 0.000 0.000 0.000 0.300 C91 C9 #11 C10 #14 H101 2 1 1 5 0 53.496 -0.005 0.321 -0.411 0.144 C91 C9 #11 C10 #14 H102 2 1 1 5 0 -67.036 -0.120 0.321 -0.411 0.144 C91 C9 #11 C10 #14 H103 2 1 1 5 0 172.708 0.000 0.321 -0.411 0.144 C91 C9 #11 C11 #15 H111 2 1 1 5 0 -53.491 -0.005 0.321 -0.411 0.144 C91 C9 #11 C11 #15 H112 2 1 1 5 0 67.036 -0.120 0.321 -0.411 0.144 C91 C9 #11 C11 #15 H113 2 1 1 5 0 -172.705 0.000 0.321 -0.411 0.144 C92 N1 #2 C2 #3 H2 63 66 64 5 0 179.996 0.000 0.000 7.000 0.000 C92 N4 #5 C3 #4 H3 63 39 63 5 0 -180.000 0.000 0.000 4.000 0.000 C92 C91 #12 C9 #11 C10 63 2 1 1 2 63.892 0.000 0.000 0.000 0.000 C92 C91 #12 C9 #11 C11 63 2 1 1 2 -63.901 0.000 0.000 0.000 0.000 C10 C9 #11 C11 #15 H111 1 1 1 5 0 178.001 0.000 0.639 -0.630 0.264 C10 C9 #11 C11 #15 H112 1 1 1 5 0 -61.473 -0.014 0.639 -0.630 0.264 C10 C9 #11 C11 #15 H113 1 1 1 5 0 58.786 0.025 0.639 -0.630 0.264 C11 C9 #11 C10 #14 H101 1 1 1 5 0 -177.996 0.000 0.639 -0.630 0.264 C11 C9 #11 C10 #14 H102 1 1 1 5 0 61.472 -0.014 0.639 -0.630 0.264 C11 C9 #11 C10 #14 H103 1 1 1 5 0 -58.785 0.025 0.639 -0.630 0.264 H2 C2 #3 C3 #4 H3 5 64 63 5 0 0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -1.1836 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 12.437 14.363 36.812 -22.449 -1.697 -0.229 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 CL1 #1 4.998 -0.068 0.012 -0.079 4.147 4.142 0.136 N4 #5 CL1 #1 3.820 -0.121 0.284 -0.404 -6.795 4.038 0.141 N5 #6 N1 #2 3.558 -0.066 0.121 -0.187 25.439 3.709 0.071 N5 #6 C2 #3 3.513 0.029 0.346 -0.317 -3.518 4.015 0.066 C6 #7 N1 #2 4.025 -0.061 0.034 -0.095 -29.694 3.823 0.067 C6 #7 C2 #3 4.375 -0.058 0.028 -0.087 3.735 4.095 0.067 C6 #7 C3 #4 3.534 0.061 0.411 -0.350 -13.511 4.095 0.067 C61 #8 N1 #2 3.633 -0.036 0.183 -0.219 -7.087 3.955 0.063 C61 #8 C2 #3 4.429 -0.061 0.033 -0.095 1.061 4.193 0.068 C61 #8 C3 #4 4.025 -0.063 0.114 -0.177 -4.557 4.193 0.068 C61 #8 N4 #5 2.677 4.838 6.966 -2.128 8.554 4.095 0.069 N7 #9 CL1 #1 3.208 0.628 1.692 -1.064 2.732 3.952 0.137 N7 #9 N4 #5 4.038 -0.068 0.044 -0.112 -7.017 3.892 0.071 N7 #9 N5 #6 3.731 -0.072 0.088 -0.159 7.343 3.789 0.072 N8 #10 CL1 #1 4.459 -0.096 0.028 -0.124 3.786 3.952 0.137 N8 #10 C6 #7 3.580 -0.041 0.197 -0.238 -10.881 3.892 0.069 C9 #11 N1 #2 3.346 0.015 0.321 -0.306 -15.929 3.795 0.067 C9 #11 C2 #3 4.621 -0.045 0.013 -0.058 2.109 4.075 0.067 C9 #11 N4 #5 3.837 -0.067 0.105 -0.172 12.438 3.961 0.070 C9 #11 N5 #6 4.308 -0.051 0.017 -0.068 -19.086 3.867 0.069 C9 #11 C6 #7 3.658 -0.044 0.184 -0.228 16.633 3.961 0.068 C91 #12 CL1 #1 4.006 -0.131 0.209 -0.339 1.196 4.142 0.136 C91 #12 C2 #3 3.524 0.145 0.565 -0.420 -0.501 4.193 0.068 C91 #12 C3 #4 3.515 0.155 0.582 -0.427 1.964 4.193 0.068 C91 #12 N5 #6 2.857 1.955 3.150 -1.195 5.205 4.015 0.066 C92 #13 CL1 #1 4.464 -0.115 0.052 -0.167 -2.176 4.142 0.136 C92 #13 C6 #7 2.737 3.802 5.597 -1.795 8.150 4.095 0.067 C92 #13 N7 #9 3.568 0.001 0.288 -0.286 -1.666 4.015 0.066 C92 #13 N8 #10 3.720 -0.045 0.173 -0.218 -2.299 4.015 0.066 C10 #14 N1 #2 3.686 -0.065 0.098 -0.163 0.000 3.795 0.067 C10 #14 N4 #5 4.575 -0.044 0.011 -0.054 0.000 3.961 0.070 C10 #14 C61 #8 3.332 0.265 0.757 -0.492 0.000 4.075 0.067 C10 #14 N7 #9 3.331 0.068 0.435 -0.366 0.000 3.867 0.069 C10 #14 C92 #13 3.353 0.233 0.705 -0.473 0.000 4.075 0.067 C11 #15 N1 #2 3.686 -0.065 0.098 -0.163 0.000 3.795 0.067 C11 #15 N4 #5 4.575 -0.044 0.011 -0.054 0.000 3.961 0.070 C11 #15 C61 #8 3.332 0.265 0.757 -0.492 0.000 4.075 0.067 C11 #15 N7 #9 3.331 0.068 0.435 -0.366 0.000 3.867 0.069 C11 #15 C92 #13 3.353 0.233 0.705 -0.473 0.000 4.075 0.067 H2 #16 N4 #5 3.241 -0.002 0.117 -0.119 5.734 3.633 0.028 H2 #16 C92 #13 3.163 0.064 0.224 -0.160 1.645 3.793 0.025 H3 #17 N1 #2 3.328 -0.034 0.039 -0.073 -6.252 3.368 0.034 H3 #17 N5 #6 2.733 0.261 0.565 -0.304 -8.752 3.489 0.031 H3 #17 C92 #13 3.240 0.033 0.170 -0.137 1.607 3.793 0.025 H3 #17 H2 #16 2.771 -0.016 0.052 -0.068 1.987 2.970 0.022 H101 #18 C61 #8 3.295 0.017 0.140 -0.123 0.000 3.793 0.025 H101 #18 N7 #9 3.301 -0.027 0.063 -0.090 0.000 3.489 0.031 H101 #18 N8 #10 2.711 0.295 0.615 -0.320 0.000 3.489 0.031 H101 #18 C91 #12 2.748 0.589 0.983 -0.395 0.000 3.793 0.025 H101 #18 C92 #13 3.549 -0.019 0.057 -0.076 0.000 3.793 0.025 H101 #18 C11 #15 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028 H102 #19 N1 #2 3.170 -0.028 0.072 -0.100 0.000 3.368 0.034 H102 #19 C61 #8 3.938 -0.023 0.015 -0.038 0.000 3.793 0.025 H102 #19 N8 #10 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031 H102 #19 C91 #12 2.847 0.378 0.693 -0.315 0.000 3.793 0.025 H102 #19 C92 #13 3.241 0.033 0.169 -0.137 0.000 3.793 0.025 H102 #19 C11 #15 2.804 0.255 0.538 -0.283 0.000 3.599 0.028 H103 #20 N8 #10 2.719 0.282 0.596 -0.314 0.000 3.489 0.031 H103 #20 C91 #12 3.457 -0.012 0.079 -0.090 0.000 3.793 0.025 H103 #20 C11 #15 2.777 0.296 0.597 -0.302 0.000 3.599 0.028 H111 #21 C61 #8 3.295 0.017 0.140 -0.123 0.000 3.793 0.025 H111 #21 N7 #9 3.301 -0.027 0.063 -0.090 0.000 3.489 0.031 H111 #21 N8 #10 2.711 0.295 0.615 -0.320 0.000 3.489 0.031 H111 #21 C91 #12 2.748 0.589 0.983 -0.395 0.000 3.793 0.025 H111 #21 C92 #13 3.549 -0.019 0.057 -0.076 0.000 3.793 0.025 H111 #21 C10 #14 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028 H112 #22 N1 #2 3.170 -0.028 0.072 -0.100 0.000 3.368 0.034 H112 #22 C61 #8 3.938 -0.023 0.015 -0.038 0.000 3.793 0.025 H112 #22 N8 #10 3.430 -0.031 0.039 -0.070 0.000 3.489 0.031 H112 #22 C91 #12 2.847 0.378 0.693 -0.315 0.000 3.793 0.025 H112 #22 C92 #13 3.241 0.033 0.169 -0.137 0.000 3.793 0.025 H112 #22 C10 #14 2.804 0.255 0.538 -0.283 0.000 3.599 0.028 H112 #22 H102 #19 2.638 0.001 0.094 -0.093 0.000 2.970 0.022 H113 #23 N8 #10 2.719 0.282 0.596 -0.314 0.000 3.489 0.031 H113 #23 C91 #12 3.457 -0.012 0.079 -0.090 0.000 3.793 0.025 H113 #23 C10 #14 2.777 0.296 0.597 -0.302 0.000 3.599 0.028 H113 #23 H103 #20 2.576 0.016 0.124 -0.109 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-(4-METHOXYANILINO)-7-OXO-7,8-DIHYDROTETRAZOLO(5,1-B)(1,2, 981051414 New Structure Name/Conformational Index: FOWPOW RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 8 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 OC=C N1 #3 N5B N2 #4 N5B N3 #5 N5A N4 #6 NPYL N5 #7 N=C N6 #8 NC=O N7 #9 NC=N C1 #10 C5A C2 #11 C=N C3 #12 C=ON C4 #13 CB C5 #14 CB C6 #15 CB C7 #16 CB C8 #17 CB C9 #18 CB C10 #19 CR H60 #20 HNCO H7 #21 HNCN H5 #22 HC H6 #23 HC H8 #24 HC H9 #25 HC H110 #26 HC H210 #27 HC H310 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 N1 #3 66 N2 #4 66 N3 #5 65 N4 #6 39 N5 #7 9 N6 #8 10 N7 #9 40 C1 #10 63 C2 #11 3 C3 #12 3 C4 #13 37 C5 #14 37 C6 #15 37 C7 #16 37 C8 #17 37 C9 #18 37 C10 #19 1 H60 #20 28 H7 #21 28 H5 #22 5 H6 #23 5 H8 #24 5 H9 #25 5 H110 #26 5 H210 #27 5 H310 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 N5 #7 0.000 N6 #8 0.000 N7 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 H60 #20 0.000 H7 #21 0.000 H5 #22 0.000 H6 #23 0.000 H8 #24 0.000 H9 #25 0.000 H110 #26 0.000 H210 #27 0.000 H310 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.363 N1 #3 -0.338 N2 #4 0.000 N3 #5 -0.418 N4 #6 0.772 N5 #7 -0.652 N6 #8 -0.494 N7 #9 -0.550 C1 #10 0.251 C2 #11 0.500 C3 #12 0.630 C4 #13 0.100 C5 #14 -0.150 C6 #15 -0.150 C7 #16 0.083 C8 #17 -0.150 C9 #18 -0.150 C10 #19 0.280 H60 #20 0.370 H7 #21 0.400 H5 #22 0.150 H6 #23 0.150 H8 #24 0.150 H9 #25 0.150 H110 #26 0.000 H210 #27 0.000 H310 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 60.55952 Bond Stretching 3.83332 Angle Bending 16.72773 Out-of-Plane Bending 0.00000 Stretch-Bend 0.30878 Bond Torsion Rotatable Bonds 4.07071 Ring Bonds 0.98100 Total Torsion 5.05171 Nonbonded vdW Repulsion 61.21021 vdW Attraction -29.21306 Net vdW 31.99715 Electrostatic 2.64082 RMS gradient = 3.21E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C3 #12 7 3 0 1.224 1.222 0.002 0.005 12.950 O2 #2 C7 #16 6 37 0 1.366 1.376 -0.010 0.039 5.614 O2 #2 C10 #19 6 1 0 1.422 1.418 0.004 0.007 5.047 N1 #3 N2 #4 66 66 0 1.380 1.368 0.012 0.037 3.874 N1 #3 C1 #10 66 63 0 1.309 1.313 -0.004 0.009 8.326 N2 #4 N3 #5 66 65 0 1.330 1.323 0.007 0.028 7.243 N3 #5 N4 #6 65 39 0 1.338 1.339 -0.001 0.000 5.513 N4 #6 N5 #7 39 9 1 1.346 1.337 0.009 0.028 4.685 N4 #6 C1 #10 39 63 0 1.374 1.364 0.010 0.048 6.301 N5 #7 C2 #11 9 3 0 1.306 1.290 0.016 0.186 10.077 N6 #8 C1 #10 10 63 0 1.362 1.369 -0.007 0.020 6.137 N6 #8 C3 #12 10 3 0 1.370 1.369 0.001 0.001 5.829 N6 #8 H60 #20 10 28 0 1.010 1.015 -0.005 0.013 6.663 N7 #9 C2 #11 40 3 0 1.383 1.370 0.013 0.068 6.110 N7 #9 C4 #13 40 37 0 1.404 1.398 0.006 0.015 6.168 N7 #9 H7 #21 40 28 0 1.019 1.018 0.001 0.001 6.576 C2 #11 C3 #12 3 3 1 1.574 1.489 0.085 1.924 4.418 C4 #13 C5 #14 37 37 0 1.404 1.374 0.030 0.336 5.573 C4 #13 C9 #18 37 37 0 1.397 1.374 0.023 0.211 5.573 C5 #14 C6 #15 37 37 0 1.399 1.374 0.025 0.244 5.573 C5 #14 H5 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #15 C7 #16 37 37 0 1.393 1.374 0.019 0.135 5.573 C6 #15 H6 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #16 C8 #17 37 37 0 1.392 1.374 0.018 0.119 5.573 C8 #17 C9 #18 37 37 0 1.404 1.374 0.030 0.345 5.573 C8 #17 H8 #24 37 5 0 1.085 1.084 0.001 0.001 5.306 C9 #18 H9 #25 37 5 0 1.086 1.084 0.002 0.001 5.306 C10 #19 H110 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #19 H210 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #19 H310 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.8333 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C7 O2 #2 C10 37 6 1 0 116.803 102.846 13.957 4.143 1.075 N2 N1 #3 C1 66 66 63 0 105.105 106.735 -1.630 0.083 1.406 N1 N2 #4 N3 66 66 65 0 111.417 111.306 0.111 0.001 1.932 N2 N3 #5 N4 66 65 39 0 105.352 106.360 -1.008 0.036 1.589 N3 N4 #6 N5 65 39 9 1 123.401 122.487 0.914 0.021 1.170 N3 N4 #6 C1 65 39 63 0 108.861 112.087 -3.226 0.300 1.284 N5 N4 #6 C1 9 39 63 1 127.739 127.725 0.014 0.000 0.981 N4 N5 #7 C2 39 9 3 1 114.572 108.538 6.034 1.067 1.396 C1 N6 #8 C3 63 10 3 0 117.747 115.381 2.366 0.132 1.091 C1 N6 #8 H60 63 10 28 0 120.897 118.099 2.798 0.108 0.640 C3 N6 #8 H60 3 10 28 0 121.356 120.277 1.079 0.015 0.575 C2 N7 #9 C4 3 40 37 0 130.891 116.655 14.236 4.225 1.056 C2 N7 #9 H7 3 40 28 0 114.495 114.808 -0.313 0.002 0.700 C4 N7 #9 H7 37 40 28 0 114.614 110.288 4.326 0.263 0.662 N1 C1 #10 N4 66 63 39 0 109.266 110.865 -1.599 0.057 1.012 N1 C1 #10 N6 66 63 10 0 130.052 127.617 2.435 0.125 0.981 N4 C1 #10 N6 39 63 10 0 120.682 120.356 0.326 0.003 1.084 N5 C2 #11 N7 9 3 40 0 125.413 128.078 -2.665 0.134 0.844 N5 C2 #11 C3 9 3 3 1 121.979 115.704 6.275 0.867 1.050 N7 C2 #11 C3 40 3 3 1 112.608 117.124 -4.516 0.463 1.003 O1 C3 #12 N6 7 3 10 0 123.984 127.152 -3.168 0.204 0.907 O1 C3 #12 C2 7 3 3 1 118.734 117.024 1.710 0.058 0.919 N6 C3 #12 C2 10 3 3 1 117.282 110.421 6.861 1.109 1.129 N7 C4 #13 C5 40 37 37 0 118.222 121.633 -3.411 0.273 1.045 N7 C4 #13 C9 40 37 37 0 124.484 121.633 2.851 0.182 1.045 C5 C4 #13 C9 37 37 37 0 117.294 119.977 -2.683 0.108 0.669 C4 C5 #14 C6 37 37 37 0 121.369 119.977 1.392 0.028 0.669 C4 C5 #14 H5 37 37 5 0 120.588 120.571 0.017 0.000 0.563 C6 C5 #14 H5 37 37 5 0 118.043 120.571 -2.528 0.080 0.563 C5 C6 #15 C7 37 37 37 0 120.614 119.977 0.637 0.006 0.669 C5 C6 #15 H6 37 37 5 0 119.712 120.571 -0.859 0.009 0.563 C7 C6 #15 H6 37 37 5 0 119.675 120.571 -0.896 0.010 0.563 O2 C7 #16 C6 6 37 37 0 114.919 116.495 -1.576 0.053 0.968 O2 C7 #16 C8 6 37 37 0 126.291 116.495 9.796 1.897 0.968 C6 C7 #16 C8 37 37 37 0 118.790 119.977 -1.187 0.021 0.669 C7 C8 #17 C9 37 37 37 0 120.428 119.977 0.451 0.003 0.669 C7 C8 #17 H8 37 37 5 0 121.887 120.571 1.316 0.021 0.563 C9 C8 #17 H8 37 37 5 0 117.685 120.571 -2.886 0.105 0.563 C4 C9 #18 C8 37 37 37 0 121.504 119.977 1.527 0.034 0.669 C4 C9 #18 H9 37 37 5 0 121.390 120.571 0.819 0.008 0.563 C8 C9 #18 H9 37 37 5 0 117.105 120.571 -3.466 0.152 0.563 O2 C10 #19 H110 6 1 5 0 107.776 108.577 -0.801 0.011 0.781 O2 C10 #19 H210 6 1 5 0 111.134 108.577 2.557 0.110 0.781 O2 C10 #19 H310 6 1 5 0 111.136 108.577 2.559 0.110 0.781 H110 C10 #19 H210 5 1 5 0 107.700 108.836 -1.136 0.015 0.516 H110 C10 #19 H310 5 1 5 0 107.699 108.836 -1.137 0.015 0.516 H210 C10 #19 H310 5 1 5 0 111.209 108.836 2.373 0.063 0.516 TOTAL ANGLE STRAIN ENERGY = 16.7277 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C7 O2 #2 C10 37 6 1 0 116.803 13.957 -0.010 -0.128 0.375 C10 O2 #2 C7 1 6 37 0 116.803 13.957 0.004 0.025 0.163 N2 N1 #3 C1 66 66 63 0 105.105 -1.630 0.012 -0.004 0.077 C1 N1 #3 N2 63 66 66 0 105.105 -1.630 -0.004 0.004 0.234 N1 N2 #4 N3 66 66 65 0 111.417 0.111 0.012 0.000 0.101 N3 N2 #4 N1 65 66 66 0 111.417 0.111 0.007 0.000 0.199 N2 N3 #5 N4 66 65 39 0 105.352 -1.008 0.007 -0.005 0.258 N4 N3 #5 N2 39 65 66 0 105.352 -1.008 -0.001 0.001 0.397 N3 N4 #6 N5 65 39 9 1 123.401 0.914 -0.001 0.000 0.300 N5 N4 #6 N3 9 39 65 1 123.401 0.914 0.009 0.006 0.300 N3 N4 #6 C1 65 39 63 0 108.861 -3.226 -0.001 0.002 0.506 C1 N4 #6 N3 63 39 65 0 108.861 -3.226 0.010 -0.062 0.741 N5 N4 #6 C1 9 39 63 1 127.739 0.014 0.009 0.000 0.300 C1 N4 #6 N5 63 39 9 1 127.739 0.014 0.010 0.000 0.300 N4 N5 #7 C2 39 9 3 2 114.572 6.034 0.009 0.042 0.300 C2 N5 #7 N4 3 9 39 2 114.572 6.034 0.016 0.074 0.300 C1 N6 #8 C3 63 10 3 0 117.747 2.366 -0.007 -0.012 0.300 C3 N6 #8 C1 3 10 63 0 117.747 2.366 0.001 0.002 0.300 C1 N6 #8 H60 63 10 28 0 120.897 2.798 -0.007 -0.014 0.300 H60 N6 #8 C1 28 10 63 0 120.897 2.798 -0.005 -0.004 0.100 C3 N6 #8 H60 3 10 28 0 121.356 1.079 0.001 0.000 0.137 H60 N6 #8 C3 28 10 3 0 121.356 1.079 -0.005 -0.001 0.066 C2 N7 #9 C4 3 40 37 0 130.891 14.236 0.013 0.135 0.300 C4 N7 #9 C2 37 40 3 0 130.891 14.236 0.006 0.062 0.300 C2 N7 #9 H7 3 40 28 0 114.495 -0.313 0.013 -0.002 0.228 H7 N7 #9 C2 28 40 3 0 114.495 -0.313 0.001 0.000 0.104 C4 N7 #9 H7 37 40 28 0 114.614 4.326 0.006 0.027 0.423 H7 N7 #9 C4 28 40 37 0 114.614 4.326 0.001 0.002 0.186 N1 C1 #10 N4 66 63 39 0 109.266 -1.599 -0.004 0.008 0.525 N4 C1 #10 N1 39 63 66 0 109.266 -1.599 0.010 -0.018 0.436 N1 C1 #10 N6 66 63 10 0 130.052 2.435 -0.004 -0.007 0.300 N6 C1 #10 N1 10 63 66 0 130.052 2.435 -0.007 -0.012 0.300 N4 C1 #10 N6 39 63 10 0 120.682 0.326 0.010 0.003 0.300 N6 C1 #10 N4 10 63 39 0 120.682 0.326 -0.007 -0.002 0.300 N5 C2 #11 N7 9 3 40 0 125.413 -2.665 0.016 -0.074 0.680 N7 C2 #11 N5 40 3 9 0 125.413 -2.665 0.013 -0.022 0.260 N5 C2 #11 C3 9 3 3 1 121.979 6.275 0.016 0.077 0.300 C3 C2 #11 N5 3 3 9 1 121.979 6.275 0.085 0.400 0.300 N7 C2 #11 C3 40 3 3 1 112.608 -4.516 0.013 -0.043 0.300 C3 C2 #11 N7 3 3 40 1 112.608 -4.516 0.085 -0.288 0.300 O1 C3 #12 N6 7 3 10 0 123.984 -3.168 0.002 -0.014 0.771 N6 C3 #12 O1 10 3 7 0 123.984 -3.168 0.001 -0.003 0.353 O1 C3 #12 C2 7 3 3 1 118.734 1.710 0.002 0.008 0.866 C2 C3 #12 O1 3 3 7 1 118.734 1.710 0.085 -0.034 -0.093 N6 C3 #12 C2 10 3 3 1 117.282 6.861 0.001 0.006 0.300 C2 C3 #12 N6 3 3 10 1 117.282 6.861 0.085 0.437 0.300 N7 C4 #13 C5 40 37 37 0 118.222 -3.411 0.006 -0.045 0.901 C5 C4 #13 N7 37 37 40 0 118.222 -3.411 0.030 -0.110 0.429 N7 C4 #13 C9 40 37 37 0 124.484 2.851 0.006 0.037 0.901 C9 C4 #13 N7 37 37 40 0 124.484 2.851 0.023 0.072 0.429 C5 C4 #13 C9 37 37 37 0 117.294 -2.683 0.030 0.083 -0.411 C9 C4 #13 C5 37 37 37 0 117.294 -2.683 0.023 0.065 -0.411 C4 C5 #14 C6 37 37 37 0 121.369 1.392 0.030 -0.043 -0.411 C6 C5 #14 C4 37 37 37 0 121.369 1.392 0.025 -0.036 -0.411 C4 C5 #14 H5 37 37 5 0 120.588 0.017 0.030 0.000 0.250 H5 C5 #14 C4 5 37 37 0 120.588 0.017 0.004 0.000 0.279 C6 C5 #14 H5 37 37 5 0 118.043 -2.528 0.025 -0.040 0.250 H5 C5 #14 C6 5 37 37 0 118.043 -2.528 0.004 -0.006 0.279 C5 C6 #15 C7 37 37 37 0 120.614 0.637 0.025 -0.017 -0.411 C7 C6 #15 C5 37 37 37 0 120.614 0.637 0.019 -0.012 -0.411 C5 C6 #15 H6 37 37 5 0 119.712 -0.859 0.025 -0.014 0.250 H6 C6 #15 C5 5 37 37 0 119.712 -0.859 0.003 -0.002 0.279 C7 C6 #15 H6 37 37 5 0 119.675 -0.896 0.019 -0.011 0.250 H6 C6 #15 C7 5 37 37 0 119.675 -0.896 0.003 -0.002 0.279 O2 C7 #16 C6 6 37 37 0 114.919 -1.576 -0.010 0.032 0.830 C6 C7 #16 O2 37 37 6 0 114.919 -1.576 0.019 -0.025 0.339 O2 C7 #16 C8 6 37 37 0 126.291 9.796 -0.010 -0.198 0.830 C8 C7 #16 O2 37 37 6 0 126.291 9.796 0.018 0.146 0.339 C6 C7 #16 C8 37 37 37 0 118.790 -1.187 0.019 0.023 -0.411 C8 C7 #16 C6 37 37 37 0 118.790 -1.187 0.018 0.021 -0.411 C7 C8 #17 C9 37 37 37 0 120.428 0.451 0.018 -0.008 -0.411 C9 C8 #17 C7 37 37 37 0 120.428 0.451 0.030 -0.014 -0.411 C7 C8 #17 H8 37 37 5 0 121.887 1.316 0.018 0.014 0.250 H8 C8 #17 C7 5 37 37 0 121.887 1.316 0.001 0.001 0.279 C9 C8 #17 H8 37 37 5 0 117.685 -2.886 0.030 -0.055 0.250 H8 C8 #17 C9 5 37 37 0 117.685 -2.886 0.001 -0.002 0.279 C4 C9 #18 C8 37 37 37 0 121.504 1.527 0.023 -0.037 -0.411 C8 C9 #18 C4 37 37 37 0 121.504 1.527 0.030 -0.048 -0.411 C4 C9 #18 H9 37 37 5 0 121.390 0.819 0.023 0.012 0.250 H9 C9 #18 C4 5 37 37 0 121.390 0.819 0.002 0.001 0.279 C8 C9 #18 H9 37 37 5 0 117.105 -3.466 0.030 -0.066 0.250 H9 C9 #18 C8 5 37 37 0 117.105 -3.466 0.002 -0.004 0.279 O2 C10 #19 H110 6 1 5 0 107.776 -0.801 0.004 -0.004 0.436 H110 C10 #19 O2 5 1 6 0 107.776 -0.801 0.001 0.000 0.013 O2 C10 #19 H210 6 1 5 0 111.134 2.557 0.004 0.012 0.436 H210 C10 #19 O2 5 1 6 0 111.134 2.557 0.002 0.000 0.013 O2 C10 #19 H310 6 1 5 0 111.136 2.559 0.004 0.012 0.436 H310 C10 #19 O2 5 1 6 0 111.136 2.559 0.002 0.000 0.013 H110 C10 #19 H210 5 1 5 0 107.700 -1.136 0.001 0.000 0.115 H210 C10 #19 H110 5 1 5 0 107.700 -1.136 0.002 -0.001 0.115 H110 C10 #19 H310 5 1 5 0 107.699 -1.137 0.001 0.000 0.115 H310 C10 #19 H110 5 1 5 0 107.699 -1.137 0.002 -0.001 0.115 H210 C10 #19 H310 5 1 5 0 111.209 2.373 0.002 0.001 0.115 H310 C10 #19 H210 5 1 5 0 111.209 2.373 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3088 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N3 N4 N5 C1 #10 65 39 9 63 0.000 0.000 0.020 N3 N4 C1 N5 #7 65 39 63 9 0.000 0.000 0.020 N5 N4 C1 N3 #5 9 39 63 65 0.000 0.000 0.020 C1 N6 C3 H60 #20 63 10 3 28 0.000 0.000 -0.020 C1 N6 H60 C3 #12 63 10 28 3 0.000 0.000 -0.020 C3 N6 H60 C1 #10 3 10 28 63 0.000 0.000 -0.020 C2 N7 C4 H7 #21 3 40 37 28 0.000 0.000 -0.005 C2 N7 H7 C4 #13 3 40 28 37 0.000 0.000 -0.005 C4 N7 H7 C2 #11 37 40 28 3 0.000 0.000 -0.005 N1 C1 N4 N6 #8 66 63 39 10 0.000 0.000 0.050 N1 C1 N6 N4 #6 66 63 10 39 0.000 0.000 0.050 N4 C1 N6 N1 #3 39 63 10 66 0.000 0.000 0.050 N5 C2 N7 C3 #12 9 3 40 3 0.000 0.000 0.130 N5 C2 C3 N7 #9 9 3 3 40 0.000 0.000 0.130 N7 C2 C3 N5 #7 40 3 3 9 0.000 0.000 0.130 O1 C3 N6 C2 #11 7 3 10 3 0.000 0.000 0.130 O1 C3 C2 N6 #8 7 3 3 10 0.000 0.000 0.130 N6 C3 C2 O1 #1 10 3 3 7 0.000 0.000 0.130 N7 C4 C5 C9 #18 40 37 37 37 0.000 0.000 0.046 N7 C4 C9 C5 #14 40 37 37 37 0.000 0.000 0.046 C5 C4 C9 N7 #9 37 37 37 40 0.000 0.000 0.046 C4 C5 C6 H5 #22 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #15 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #13 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #23 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #16 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #14 37 37 5 37 0.000 0.000 0.015 O2 C7 C6 C8 #17 6 37 37 37 0.000 0.000 0.048 O2 C7 C8 C6 #15 6 37 37 37 0.000 0.000 0.048 C6 C7 C8 O2 #2 37 37 37 6 0.000 0.000 0.048 C7 C8 C9 H8 #24 37 37 37 5 0.000 0.000 0.015 C7 C8 H8 C9 #18 37 37 5 37 0.000 0.000 0.015 C9 C8 H8 C7 #16 37 37 5 37 0.000 0.000 0.015 C4 C9 C8 H9 #25 37 37 37 5 0.000 0.000 0.015 C4 C9 H9 C8 #17 37 37 5 37 0.000 0.000 0.015 C8 C9 H9 C4 #13 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C3 #12 N6 #8 C1 7 3 10 63 0 -179.997 0.000 0.000 6.000 0.000 O1 C3 #12 N6 #8 H60 7 3 10 28 0 -0.006 0.981 1.435 4.975 -0.454 O1 C3 #12 C2 #11 N5 7 3 3 9 1 -179.996 0.000 0.000 0.600 0.000 O1 C3 #12 C2 #11 N7 7 3 3 40 1 -0.002 0.000 0.000 0.600 0.000 O2 C7 #16 C6 #15 C5 6 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 O2 C7 #16 C6 #15 H6 6 37 37 5 0 -0.007 0.000 0.000 7.000 0.000 O2 C7 #16 C8 #17 C9 6 37 37 37 0 -179.996 0.000 0.000 7.000 0.000 O2 C7 #16 C8 #17 H8 6 37 37 5 0 0.005 0.000 0.000 7.000 0.000 N1 N2 #4 N3 #5 N4 66 66 65 39 0 0.000 0.000 0.000 7.000 0.000 N1 C1 #10 N4 #6 N3 66 63 39 65 0 -0.001 0.000 0.000 4.000 0.000 N1 C1 #10 N4 #6 N5 66 63 39 9 0 179.991 0.000 0.000 4.000 0.000 N1 C1 #10 N6 #8 C3 66 63 10 3 0 -179.996 0.000 0.000 6.000 0.000 N1 C1 #10 N6 #8 H60 66 63 10 28 0 0.012 0.000 0.000 6.000 0.000 N2 N1 #3 C1 #10 N4 66 66 63 39 0 0.001 0.000 0.000 7.000 0.000 N2 N1 #3 C1 #10 N6 66 66 63 10 0 179.995 0.000 0.000 7.000 0.000 N2 N3 #5 N4 #6 N5 66 65 39 9 0 -179.991 0.000 0.000 4.000 0.000 N2 N3 #5 N4 #6 C1 66 65 39 63 0 0.001 0.000 0.000 4.000 0.000 N3 N2 #4 N1 #3 C1 65 66 66 63 0 -0.001 0.000 0.000 7.000 0.000 N3 N4 #6 N5 #7 C2 65 39 9 3 1 -179.999 0.000 0.000 6.000 0.000 N3 N4 #6 C1 #10 N6 65 39 63 10 0 -179.996 0.000 0.000 4.000 0.000 N4 N5 #7 C2 #11 N7 39 9 3 40 0 179.997 0.000 0.000 16.000 0.000 N4 N5 #7 C2 #11 C3 39 9 3 3 0 -0.009 0.000 0.000 16.000 0.000 N4 C1 #10 N6 #8 C3 39 63 10 3 0 -0.003 0.000 0.000 6.000 0.000 N4 C1 #10 N6 #8 H60 39 63 10 28 0 -179.995 0.000 0.000 6.000 0.000 N5 N4 #6 C1 #10 N6 9 39 63 10 0 -0.004 0.000 0.000 4.000 0.000 N5 C2 #11 N7 #9 C4 9 3 40 37 0 -0.005 0.000 0.000 3.900 0.000 N5 C2 #11 N7 #9 H7 9 3 40 28 0 179.995 0.000 1.496 4.369 -0.417 N5 C2 #11 C3 #12 N6 9 3 3 10 1 0.003 0.000 0.000 0.600 0.000 N6 C3 #12 C2 #11 N7 10 3 3 40 1 179.997 0.000 0.000 0.600 0.000 N7 C4 #13 C5 #14 C6 40 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 N7 C4 #13 C5 #14 H5 40 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 N7 C4 #13 C9 #18 C8 40 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 N7 C4 #13 C9 #18 H9 40 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 C1 N4 #6 N5 #7 C2 63 39 9 3 1 0.010 0.000 0.000 6.000 0.000 C1 N6 #8 C3 #12 C2 63 10 3 3 2 0.003 0.000 0.000 6.000 0.000 C2 N7 #9 C4 #13 C5 3 40 37 37 0 -179.998 0.000 0.000 4.000 0.000 C2 N7 #9 C4 #13 C9 3 40 37 37 0 0.002 0.000 0.000 4.000 0.000 C2 C3 #12 N6 #8 H60 3 3 10 28 2 179.995 0.000 0.000 6.000 0.000 C3 C2 #11 N7 #9 C4 3 3 40 37 2 -179.998 0.000 0.000 3.600 0.000 C3 C2 #11 N7 #9 H7 3 3 40 28 2 0.001 0.000 0.000 3.600 0.000 C4 C5 #14 C6 #15 C7 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C4 C5 #14 C6 #15 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C4 C9 #18 C8 #17 C7 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C4 C9 #18 C8 #17 H8 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C5 C4 #13 N7 #9 H7 37 37 40 28 0 0.002 4.070 0.715 2.628 3.355 C5 C4 #13 C9 #18 C8 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C5 C4 #13 C9 #18 H9 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C5 C6 #15 C7 #16 C8 37 37 37 37 0 0.007 0.000 0.000 7.000 0.000 C6 C5 #14 C4 #13 C9 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C6 C7 #16 O2 #2 C10 37 37 6 1 0 -179.997 0.000 0.000 4.382 0.000 C6 C7 #16 C8 #17 C9 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C6 C7 #16 C8 #17 H8 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C7 O2 #2 C10 #19 H110 37 6 1 5 0 -179.996 0.000 0.000 0.000 0.106 C7 O2 #2 C10 #19 H210 37 6 1 5 0 62.214 0.000 0.000 0.000 0.106 C7 O2 #2 C10 #19 H310 37 6 1 5 0 -62.207 0.000 0.000 0.000 0.106 C7 C6 #15 C5 #14 H5 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C7 C8 #17 C9 #18 H9 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C8 C7 #16 O2 #2 C10 37 37 6 1 0 -0.005 0.000 0.000 4.382 0.000 C8 C7 #16 C6 #15 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C9 C4 #13 N7 #9 H7 37 37 40 28 0 -179.998 0.000 0.715 2.628 3.355 C9 C4 #13 C5 #14 H5 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 H5 C5 #14 C6 #15 H6 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 H8 C8 #17 C9 #18 H9 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.0517 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 38.709 31.997 61.210 -29.213 2.641 4.071 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #6 O1 #1 3.922 -0.064 0.042 -0.106 -36.771 3.776 0.068 N5 #7 O1 #1 3.592 -0.071 0.089 -0.161 25.413 3.655 0.072 N5 #7 N1 #3 3.494 -0.059 0.152 -0.211 15.491 3.709 0.071 N5 #7 N2 #4 3.421 -0.045 0.197 -0.242 0.000 3.709 0.071 N6 #8 N2 #4 3.481 -0.046 0.189 -0.235 0.000 3.767 0.070 N6 #8 N3 #5 3.494 -0.015 0.275 -0.291 14.513 3.890 0.072 N6 #8 N5 #7 2.895 1.047 1.944 -0.897 27.235 3.841 0.072 N7 #9 O1 #1 2.701 1.615 2.717 -1.102 28.380 3.717 0.070 N7 #9 N4 #6 3.556 -0.022 0.258 -0.280 -29.314 3.938 0.072 N7 #9 N6 #8 3.700 -0.064 0.136 -0.200 18.045 3.890 0.072 C1 #10 O1 #1 3.487 -0.002 0.257 -0.259 -10.053 3.916 0.061 C1 #10 N7 #9 4.104 -0.067 0.058 -0.125 -11.013 4.055 0.068 C2 #11 N1 #3 4.006 -0.062 0.036 -0.098 -13.842 3.823 0.067 C2 #11 N2 #4 4.327 -0.046 0.013 -0.059 0.000 3.823 0.067 C2 #11 N3 #5 3.494 0.004 0.307 -0.304 -14.685 3.938 0.070 C2 #11 C1 #10 2.732 3.867 5.683 -1.816 11.211 4.095 0.067 C3 #12 N1 #3 3.603 -0.056 0.141 -0.196 -14.520 3.823 0.067 C3 #12 N2 #4 4.407 -0.042 0.010 -0.052 0.000 3.823 0.067 C3 #12 N3 #5 4.023 -0.068 0.053 -0.121 -21.470 3.938 0.070 C3 #12 N4 #6 2.702 3.441 5.152 -1.711 43.998 3.984 0.070 C4 #13 O1 #1 4.078 -0.057 0.036 -0.093 -4.586 3.916 0.061 C4 #13 O2 #2 4.201 -0.055 0.027 -0.082 -2.832 3.936 0.063 C4 #13 N4 #6 4.388 -0.059 0.028 -0.088 5.774 4.095 0.069 C4 #13 N5 #7 3.059 0.838 1.612 -0.774 -5.224 4.015 0.066 C4 #13 C3 #12 3.843 -0.054 0.149 -0.203 4.031 4.095 0.067 C5 #14 O2 #2 3.627 -0.039 0.175 -0.213 3.683 3.936 0.063 C5 #14 N5 #7 4.439 -0.051 0.018 -0.069 7.235 4.015 0.066 C5 #14 C2 #11 3.748 -0.036 0.203 -0.239 -4.918 4.095 0.067 C6 #15 N7 #9 3.706 -0.035 0.210 -0.244 5.471 4.055 0.068 C7 #16 N7 #9 4.242 -0.063 0.038 -0.101 -3.511 4.055 0.068 C7 #16 C4 #13 2.839 3.389 5.064 -1.675 0.711 4.193 0.068 C8 #17 N5 #7 4.371 -0.054 0.022 -0.076 7.345 4.015 0.066 C8 #17 N7 #9 3.756 -0.046 0.178 -0.224 5.399 4.055 0.068 C8 #17 C2 #11 4.503 -0.052 0.019 -0.072 -5.471 4.095 0.067 C8 #17 C5 #14 2.775 4.233 6.168 -1.935 1.983 4.193 0.068 C9 #18 O2 #2 3.718 -0.053 0.129 -0.182 3.594 3.936 0.063 C9 #18 N4 #6 4.335 -0.062 0.033 -0.095 -8.766 4.095 0.069 C9 #18 N5 #7 3.023 0.981 1.815 -0.834 10.568 4.015 0.066 C9 #18 C2 #11 3.102 0.913 1.722 -0.809 -5.926 4.095 0.067 C9 #18 C3 #12 4.633 -0.046 0.013 -0.059 -6.701 4.095 0.067 C9 #18 C6 #15 2.773 4.263 6.207 -1.944 1.985 4.193 0.068 C10 #19 C6 #15 3.626 -0.001 0.284 -0.285 -2.846 4.075 0.067 C10 #19 C8 #17 2.835 2.512 3.896 -1.384 -3.626 4.075 0.067 C10 #19 C9 #18 4.238 -0.063 0.040 -0.103 -3.252 4.075 0.067 H60 #20 N4 #6 3.296 -0.034 0.034 -0.068 21.250 3.299 0.034 H60 #20 C2 #11 3.458 -0.030 0.018 -0.048 13.133 3.299 0.033 H7 #21 O1 #1 2.214 -0.007 0.065 -0.072 -33.445 2.443 0.019 H7 #21 C3 #12 2.467 0.531 0.961 -0.430 24.939 3.299 0.033 H7 #21 C5 #14 2.511 0.600 1.047 -0.447 -5.834 3.403 0.031 H7 #21 C9 #18 3.344 -0.031 0.039 -0.070 -4.403 3.403 0.031 H5 #22 N7 #9 2.638 0.546 0.961 -0.416 -7.643 3.563 0.030 H5 #22 C7 #16 3.395 -0.003 0.098 -0.101 0.895 3.793 0.025 H5 #22 C8 #17 3.862 -0.024 0.019 -0.044 -1.910 3.793 0.025 H5 #22 C9 #18 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H5 #22 H7 #21 2.293 0.076 0.228 -0.152 8.502 2.792 0.021 H6 #23 O2 #2 2.524 0.467 0.888 -0.421 -5.261 3.325 0.035 H6 #23 C4 #13 3.423 -0.007 0.088 -0.096 1.076 3.793 0.025 H6 #23 C8 #17 3.384 -0.002 0.102 -0.103 -1.632 3.793 0.025 H6 #23 C9 #18 3.861 -0.024 0.020 -0.044 -1.911 3.793 0.025 H6 #23 H5 #22 2.450 0.072 0.222 -0.151 2.242 2.970 0.022 H8 #24 O2 #2 2.779 0.086 0.313 -0.226 -4.786 3.325 0.035 H8 #24 C4 #13 3.405 -0.005 0.094 -0.099 1.081 3.793 0.025 H8 #24 C5 #14 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025 H8 #24 C6 #15 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H8 #24 C10 #19 2.576 0.776 1.264 -0.488 5.312 3.599 0.028 H9 #25 N4 #6 3.549 -0.028 0.038 -0.066 10.678 3.633 0.028 H9 #25 N5 #7 2.353 1.618 2.407 -0.789 -13.513 3.489 0.031 H9 #25 N7 #9 2.767 0.284 0.590 -0.306 -7.293 3.563 0.030 H9 #25 C2 #11 2.874 0.197 0.448 -0.251 8.517 3.633 0.027 H9 #25 C5 #14 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H9 #25 C6 #15 3.858 -0.024 0.020 -0.044 -1.912 3.793 0.025 H9 #25 C7 #16 3.387 -0.002 0.101 -0.103 0.897 3.793 0.025 H9 #25 H8 #24 2.403 0.105 0.275 -0.171 2.284 2.970 0.022 H110 #26 C7 #16 3.278 0.021 0.148 -0.127 0.000 3.793 0.025 H110 #26 C8 #17 3.912 -0.024 0.017 -0.040 0.000 3.793 0.025 H210 #27 C6 #15 3.992 -0.022 0.013 -0.035 0.000 3.793 0.025 H210 #27 C7 #16 2.700 0.722 1.164 -0.442 0.000 3.793 0.025 H210 #27 C8 #17 2.830 0.410 0.738 -0.328 0.000 3.793 0.025 H210 #27 H8 #24 2.379 0.126 0.308 -0.182 0.000 2.970 0.022 H310 #28 C6 #15 3.992 -0.022 0.013 -0.035 0.000 3.793 0.025 H310 #28 C7 #16 2.700 0.722 1.164 -0.442 0.000 3.793 0.025 H310 #28 C8 #17 2.830 0.410 0.738 -0.328 0.000 3.793 0.025 H310 #28 H8 #24 2.379 0.126 0.308 -0.182 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DITHIENO(3,4-B,3',4'-E)(1,4)DITHIINE-1,3,5,7-TETRAONE 981051414 New Structure Name/Conformational Index: FOWVES RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 13 SUBRING 1 has 8 PI electrons PI PAIR ON O OR S 2 SUBRING 2 has 4 PI electrons PI PAIR ON O OR S 12 SUBRING 3 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S O1 #3 O=C O2 #4 O=C C1 #5 C=C C2 #6 C=C C3 #7 C=OS C4 #8 C=OS C2B #9 C=C C1B #10 C=C C4B #11 C=OS S2B #12 S S1B #13 S C3B #14 C=OS O2B #15 O=C O1B #16 O=C OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 15 O1 #3 7 O2 #4 7 C1 #5 2 C2 #6 2 C3 #7 3 C4 #8 3 C2B #9 2 C1B #10 2 C4B #11 3 S2B #12 15 S1B #13 15 C3B #14 3 O2B #15 7 O1B #16 7 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C2B #9 0.000 C1B #10 0.000 C4B #11 0.000 S2B #12 0.000 S1B #13 0.000 C3B #14 0.000 O2B #15 0.000 O1B #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.202 S2 #2 -0.282 O1 #3 -0.570 O2 #4 -0.570 C1 #5 0.115 C2 #6 0.115 C3 #7 0.697 C4 #8 0.697 C2B #9 0.115 C1B #10 0.115 C4B #11 0.697 S2B #12 -0.282 S1B #13 -0.202 C3B #14 0.697 O2B #15 -0.570 O1B #16 -0.570 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -7.43615 Bond Stretching 0.30235 Angle Bending 9.33484 Out-of-Plane Bending 0.00765 Stretch-Bend 0.01578 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.80667 Total Torsion 0.80667 Nonbonded vdW Repulsion 26.84390 vdW Attraction -17.67246 Net vdW 9.17143 Electrostatic -27.07487 RMS gradient = 3.44E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #5 15 2 0 1.716 1.720 -0.004 0.004 3.896 S1 #1 C2 #6 15 2 0 1.716 1.720 -0.004 0.004 3.896 S2 #2 C3 #7 15 3 0 1.738 1.748 -0.010 0.025 3.536 S2 #2 C4B #11 15 3 0 1.738 1.748 -0.010 0.025 3.536 O1 #3 C3 #7 7 3 0 1.219 1.222 -0.003 0.009 12.950 O2 #4 C4 #8 7 3 0 1.219 1.222 -0.003 0.009 12.950 C1 #5 C3 #7 2 3 1 1.479 1.468 0.011 0.037 4.565 C1 #5 C2B #9 2 2 0 1.333 1.333 0.000 0.000 9.505 C2 #6 C4 #8 2 3 1 1.479 1.468 0.011 0.037 4.565 C2 #6 C1B #10 2 2 0 1.332 1.333 -0.001 0.000 9.505 C4 #8 S2B #12 3 15 0 1.738 1.748 -0.010 0.025 3.536 C2B #9 C4B #11 2 3 1 1.479 1.468 0.011 0.037 4.565 C2B #9 S1B #13 2 15 0 1.716 1.720 -0.004 0.004 3.896 C1B #10 S1B #13 2 15 0 1.716 1.720 -0.004 0.004 3.896 C1B #10 C3B #14 2 3 1 1.479 1.468 0.011 0.037 4.565 C4B #11 O2B #15 3 7 0 1.219 1.222 -0.003 0.009 12.950 S2B #12 C3B #14 15 3 0 1.738 1.748 -0.010 0.025 3.536 C3B #14 O1B #16 3 7 0 1.219 1.222 -0.003 0.009 12.950 TOTAL BOND STRAIN ENERGY = 0.3023 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 2 15 2 0 101.254 95.108 6.146 1.136 1.434 C3 S2 #2 C4B 3 15 3 0 91.195 95.424 -4.229 0.566 1.402 S1 C1 #5 C3 15 2 3 1 118.783 114.635 4.148 0.375 1.023 S1 C1 #5 C2B 15 2 2 0 128.299 121.553 6.746 0.885 0.931 C3 C1 #5 C2B 3 2 2 1 112.907 111.297 1.610 0.031 0.545 S1 C2 #6 C4 15 2 3 1 118.780 114.635 4.145 0.374 1.023 S1 C2 #6 C1B 15 2 2 0 128.302 121.553 6.749 0.886 0.931 C4 C2 #6 C1B 3 2 2 1 112.907 111.297 1.610 0.031 0.545 S2 C3 #7 O1 15 3 7 0 122.895 123.313 -0.418 0.004 1.101 S2 C3 #7 C1 15 3 2 1 111.496 112.105 -0.609 0.009 1.057 O1 C3 #7 C1 7 3 2 1 125.608 122.623 2.985 0.179 0.936 O2 C4 #8 C2 7 3 2 1 125.613 122.623 2.990 0.180 0.936 O2 C4 #8 S2B 7 3 15 0 122.893 123.313 -0.420 0.004 1.101 C2 C4 #8 S2B 2 3 15 1 111.494 112.105 -0.611 0.009 1.057 C1 C2B #9 C4B 2 2 3 1 112.904 111.297 1.607 0.031 0.545 C1 C2B #9 S1B 2 2 15 0 128.298 121.553 6.745 0.885 0.931 C4B C2B #9 S1B 3 2 15 1 118.785 114.635 4.150 0.375 1.023 C2 C1B #10 S1B 2 2 15 0 128.299 121.553 6.746 0.885 0.931 C2 C1B #10 C3B 2 2 3 1 112.908 111.297 1.611 0.031 0.545 S1B C1B #10 C3B 15 2 3 1 118.782 114.635 4.147 0.374 1.023 S2 C4B #11 C2B 15 3 2 1 111.498 112.105 -0.607 0.009 1.057 S2 C4B #11 O2B 15 3 7 0 122.895 123.313 -0.418 0.004 1.101 C2B C4B #11 O2B 2 3 7 1 125.607 122.623 2.984 0.179 0.936 C4 S2B #12 C3B 3 15 3 0 91.195 95.424 -4.229 0.566 1.402 C2B S1B #13 C1B 2 15 2 0 101.256 95.108 6.148 1.137 1.434 C1B C3B #14 S2B 2 3 15 1 111.496 112.105 -0.609 0.009 1.057 C1B C3B #14 O1B 2 3 7 1 125.608 122.623 2.985 0.179 0.936 S2B C3B #14 O1B 15 3 7 0 122.896 123.313 -0.417 0.004 1.101 TOTAL ANGLE STRAIN ENERGY = 9.3348 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 2 15 2 0 101.254 6.146 -0.004 -0.018 0.300 C2 S1 #1 C1 2 15 2 0 101.254 6.146 -0.004 -0.018 0.300 C3 S2 #2 C4B 3 15 3 0 91.195 -4.229 -0.010 0.031 0.300 C4B S2 #2 C3 3 15 3 0 91.195 -4.229 -0.010 0.031 0.300 S1 C1 #5 C3 15 2 3 1 118.783 4.148 -0.004 -0.020 0.500 C3 C1 #5 S1 3 2 15 1 118.783 4.148 0.011 0.034 0.300 S1 C1 #5 C2B 15 2 2 0 128.299 6.746 -0.004 -0.033 0.500 C2B C1 #5 S1 2 2 15 0 128.299 6.746 0.000 -0.002 0.300 C3 C1 #5 C2B 3 2 2 2 112.907 1.610 0.011 0.005 0.112 C2B C1 #5 C3 2 2 3 2 112.907 1.610 0.000 0.000 0.155 S1 C2 #6 C4 15 2 3 1 118.780 4.145 -0.004 -0.020 0.500 C4 C2 #6 S1 3 2 15 1 118.780 4.145 0.011 0.034 0.300 S1 C2 #6 C1B 15 2 2 0 128.302 6.749 -0.004 -0.032 0.500 C1B C2 #6 S1 2 2 15 0 128.302 6.749 -0.001 -0.003 0.300 C4 C2 #6 C1B 3 2 2 2 112.907 1.610 0.011 0.005 0.112 C1B C2 #6 C4 2 2 3 2 112.907 1.610 -0.001 0.000 0.155 S2 C3 #7 O1 15 3 7 0 122.895 -0.418 -0.010 0.005 0.500 O1 C3 #7 S2 7 3 15 0 122.895 -0.418 -0.003 0.001 0.300 S2 C3 #7 C1 15 3 2 1 111.496 -0.609 -0.010 0.008 0.500 C1 C3 #7 S2 2 3 15 1 111.496 -0.609 0.011 -0.005 0.300 O1 C3 #7 C1 7 3 2 1 125.608 2.985 -0.003 -0.018 0.794 C1 C3 #7 O1 2 3 7 1 125.608 2.985 0.011 0.017 0.214 O2 C4 #8 C2 7 3 2 1 125.613 2.990 -0.003 -0.019 0.794 C2 C4 #8 O2 2 3 7 1 125.613 2.990 0.011 0.017 0.214 O2 C4 #8 S2B 7 3 15 0 122.893 -0.420 -0.003 0.001 0.300 S2B C4 #8 O2 15 3 7 0 122.893 -0.420 -0.010 0.005 0.500 C2 C4 #8 S2B 2 3 15 1 111.494 -0.611 0.011 -0.005 0.300 S2B C4 #8 C2 15 3 2 1 111.494 -0.611 -0.010 0.008 0.500 C1 C2B #9 C4B 2 2 3 2 112.904 1.607 0.000 0.000 0.155 C4B C2B #9 C1 3 2 2 2 112.904 1.607 0.011 0.005 0.112 C1 C2B #9 S1B 2 2 15 0 128.298 6.745 0.000 -0.002 0.300 S1B C2B #9 C1 15 2 2 0 128.298 6.745 -0.004 -0.032 0.500 C4B C2B #9 S1B 3 2 15 1 118.785 4.150 0.011 0.034 0.300 S1B C2B #9 C4B 15 2 3 1 118.785 4.150 -0.004 -0.020 0.500 C2 C1B #10 S1B 2 2 15 0 128.299 6.746 -0.001 -0.003 0.300 S1B C1B #10 C2 15 2 2 0 128.299 6.746 -0.004 -0.033 0.500 C2 C1B #10 C3B 2 2 3 2 112.908 1.611 -0.001 0.000 0.155 C3B C1B #10 C2 3 2 2 2 112.908 1.611 0.011 0.005 0.112 S1B C1B #10 C3B 15 2 3 1 118.782 4.147 -0.004 -0.020 0.500 C3B C1B #10 S1B 3 2 15 1 118.782 4.147 0.011 0.033 0.300 S2 C4B #11 C2B 15 3 2 1 111.498 -0.607 -0.010 0.008 0.500 C2B C4B #11 S2 2 3 15 1 111.498 -0.607 0.011 -0.005 0.300 S2 C4B #11 O2B 15 3 7 0 122.895 -0.418 -0.010 0.005 0.500 O2B C4B #11 S2 7 3 15 0 122.895 -0.418 -0.003 0.001 0.300 C2B C4B #11 O2B 2 3 7 1 125.607 2.984 0.011 0.017 0.214 O2B C4B #11 C2B 7 3 2 1 125.607 2.984 -0.003 -0.019 0.794 C4 S2B #12 C3B 3 15 3 0 91.195 -4.229 -0.010 0.031 0.300 C3B S2B #12 C4 3 15 3 0 91.195 -4.229 -0.010 0.031 0.300 C2B S1B #13 C1B 2 15 2 0 101.256 6.148 -0.004 -0.018 0.300 C1B S1B #13 C2B 2 15 2 0 101.256 6.148 -0.004 -0.018 0.300 C1B C3B #14 S2B 2 3 15 1 111.496 -0.609 0.011 -0.005 0.300 S2B C3B #14 C1B 15 3 2 1 111.496 -0.609 -0.010 0.008 0.500 C1B C3B #14 O1B 2 3 7 1 125.608 2.985 0.011 0.017 0.214 O1B C3B #14 C1B 7 3 2 1 125.608 2.985 -0.003 -0.019 0.794 S2B C3B #14 O1B 15 3 7 0 122.896 -0.417 -0.010 0.005 0.500 O1B C3B #14 S2B 7 3 15 0 122.896 -0.417 -0.003 0.001 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0158 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C3 C2B #9 15 2 3 2 -1.054 0.000 0.020 S1 C1 C2B C3 #7 15 2 2 3 1.177 0.001 0.020 C3 C1 C2B S1 #1 3 2 2 15 -1.003 0.000 0.020 S1 C2 C4 C1B #10 15 2 3 2 1.058 0.000 0.020 S1 C2 C1B C4 #8 15 2 2 3 -1.181 0.001 0.020 C4 C2 C1B S1 #1 3 2 2 15 1.006 0.000 0.020 S2 C3 O1 C1 #5 15 3 7 2 -0.216 0.000 0.130 S2 C3 C1 O1 #3 15 3 2 7 0.195 0.000 0.130 O1 C3 C1 S2 #2 7 3 2 15 -0.223 0.000 0.130 O2 C4 C2 S2B #12 7 3 2 15 0.224 0.000 0.130 O2 C4 S2B C2 #6 7 3 15 2 -0.217 0.000 0.130 C2 C4 S2B O2 #4 2 3 15 7 0.196 0.000 0.130 C1 C2B C4B S1B #13 2 2 3 15 -1.002 0.000 0.020 C1 C2B S1B C4B #11 2 2 15 3 1.176 0.001 0.020 C4B C2B S1B C1 #5 3 2 15 2 -1.053 0.000 0.020 C2 C1B S1B C3B #14 2 2 15 3 -1.169 0.001 0.020 C2 C1B C3B S1B #13 2 2 3 15 0.996 0.000 0.020 S1B C1B C3B C2 #6 15 2 3 2 -1.047 0.000 0.020 S2 C4B C2B O2B #15 15 3 2 7 -0.192 0.000 0.130 S2 C4B O2B C2B #9 15 3 7 2 0.213 0.000 0.130 C2B C4B O2B S2 #2 2 3 7 15 -0.220 0.000 0.130 C1B C3B S2B O1B #16 2 3 15 7 -0.194 0.000 0.130 C1B C3B O1B S2B #12 2 3 7 15 0.222 0.000 0.130 S2B C3B O1B C1B #10 15 3 7 2 -0.215 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0077 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 C3 #7 S2 15 2 3 15 1 178.896 0.001 0.000 2.500 0.000 S1 C1 #5 C3 #7 O1 15 2 3 7 1 -1.344 0.001 0.000 2.500 0.000 S1 C1 #5 C2B #9 C4B 15 2 2 3 0 -178.723 0.006 0.000 12.000 0.000 S1 C1 #5 C2B #9 S1B 15 2 2 15 0 0.000 0.000 0.000 12.000 0.000 S1 C2 #6 C4 #8 O2 15 2 3 7 1 1.344 0.001 0.000 2.500 0.000 S1 C2 #6 C4 #8 S2B 15 2 3 15 1 -178.896 0.001 0.000 2.500 0.000 S1 C2 #6 C1B #10 S1B 15 2 2 15 0 -0.007 0.000 0.000 12.000 0.000 S1 C2 #6 C1B #10 C3B 15 2 2 3 0 178.724 0.006 0.000 12.000 0.000 S2 C3 #7 C1 #5 C2B 15 3 2 2 1 0.040 0.000 0.000 2.500 0.000 S2 C4B #11 C2B #9 C1 15 3 2 2 1 -0.038 0.000 0.000 2.500 0.000 S2 C4B #11 C2B #9 S1B 15 3 2 15 1 -178.895 0.001 0.000 2.500 0.000 O1 C3 #7 S2 #2 C4B 7 3 15 3 0 -179.820 0.000 0.000 1.423 0.000 O1 C3 #7 C1 #5 C2B 7 3 2 2 1 179.800 0.000 0.362 1.978 0.000 O2 C4 #8 C2 #6 C1B 7 3 2 2 1 -179.804 0.000 0.362 1.978 0.000 O2 C4 #8 S2B #12 C3B 7 3 15 3 0 179.821 0.000 0.000 1.423 0.000 C1 S1 #1 C2 #6 C4 2 15 2 3 2 -165.577 0.088 0.000 1.423 0.000 C1 S1 #1 C2 #6 C1B 2 15 2 2 0 15.771 0.105 0.000 1.423 0.000 C1 C3 #7 S2 #2 C4B 2 3 15 3 2 -0.052 0.000 0.000 1.423 0.000 C1 C2B #9 C4B #11 O2B 2 2 3 7 1 -179.802 0.000 0.362 1.978 0.000 C1 C2B #9 S1B #13 C1B 2 2 15 2 0 15.766 0.105 0.000 1.423 0.000 C2 S1 #1 C1 #5 C3 2 15 2 3 2 165.576 0.088 0.000 1.423 0.000 C2 S1 #1 C1 #5 C2B 2 15 2 2 0 -15.767 0.105 0.000 1.423 0.000 C2 C4 #8 S2B #12 C3B 2 3 15 3 2 0.054 0.000 0.000 1.423 0.000 C2 C1B #10 S1B #13 C2B 2 2 15 2 0 -15.762 0.105 0.000 1.423 0.000 C2 C1B #10 C3B #14 S2B 2 2 3 15 1 0.034 0.000 0.000 2.500 0.000 C2 C1B #10 C3B #14 O1B 2 2 3 7 1 179.796 0.000 0.362 1.978 0.000 C3 S2 #2 C4B #11 C2B 3 15 3 2 2 0.051 0.000 0.000 1.423 0.000 C3 S2 #2 C4B #11 O2B 3 15 3 7 0 179.822 0.000 0.000 1.423 0.000 C3 C1 #5 C2B #9 C4B 3 2 2 3 0 -0.001 0.000 0.000 12.000 0.000 C3 C1 #5 C2B #9 S1B 3 2 2 15 0 178.722 0.006 0.000 12.000 0.000 C4 C2 #6 C1B #10 S1B 3 2 2 15 0 -178.724 0.006 0.000 12.000 0.000 C4 C2 #6 C1B #10 C3B 3 2 2 3 0 0.006 0.000 0.000 12.000 0.000 C4 S2B #12 C3B #14 C1B 3 15 3 2 2 -0.050 0.000 0.000 1.423 0.000 C4 S2B #12 C3B #14 O1B 3 15 3 7 0 -179.819 0.000 0.000 1.423 0.000 C2B S1B #13 C1B #10 C3B 2 15 2 3 2 165.571 0.088 0.000 1.423 0.000 C1B C2 #6 C4 #8 S2B 2 2 3 15 1 -0.045 0.000 0.000 2.500 0.000 C1B S1B #13 C2B #9 C4B 2 15 2 3 2 -165.576 0.088 0.000 1.423 0.000 S2B C3B #14 C1B #10 S1B 15 3 2 15 1 178.898 0.001 0.000 2.500 0.000 S1B C2B #9 C4B #11 O2B 15 2 3 7 1 1.342 0.001 0.000 2.500 0.000 S1B C1B #10 C3B #14 O1B 15 2 3 7 1 -1.341 0.001 0.000 2.500 0.000 TOTAL TORSION STRAIN ENERGY = 0.8067 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -17.903 9.171 26.844 -17.672 -27.075 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 4.289 -0.266 0.339 -0.605 3.270 4.369 0.268 O1 #3 S1 #1 3.058 1.549 2.915 -1.366 9.226 4.040 0.113 O2 #4 S1 #1 3.058 1.549 2.915 -1.366 9.226 4.040 0.113 C3 #7 C2 #6 4.046 -0.067 0.078 -0.145 4.888 4.095 0.067 C4 #8 C1 #5 4.046 -0.067 0.078 -0.145 4.888 4.095 0.067 C2B #9 O1 #3 3.500 -0.007 0.246 -0.253 -4.615 3.916 0.061 C2B #9 C2 #6 2.969 2.114 3.375 -1.261 1.099 4.193 0.068 C2B #9 C4 #8 4.436 -0.055 0.024 -0.079 5.950 4.095 0.067 C1B #10 O2 #4 3.500 -0.007 0.246 -0.253 -4.615 3.916 0.061 C1B #10 C1 #5 2.969 2.113 3.374 -1.261 1.099 4.193 0.068 C1B #10 C3 #7 4.436 -0.055 0.024 -0.079 5.950 4.095 0.067 C4B #11 S1 #1 4.021 -0.120 0.223 -0.343 -8.609 4.198 0.129 C4B #11 O1 #3 3.682 -0.064 0.090 -0.155 -26.495 3.776 0.066 C4B #11 C2 #6 4.436 -0.055 0.024 -0.079 5.950 4.095 0.067 C4B #11 C1B #10 4.046 -0.067 0.078 -0.145 4.887 4.095 0.067 S2B #12 S1 #1 4.289 -0.266 0.339 -0.605 3.270 4.369 0.268 S1B #13 S1 #1 3.460 1.894 4.333 -2.438 2.895 4.369 0.268 S1B #13 S2 #2 4.289 -0.266 0.339 -0.605 3.269 4.369 0.268 S1B #13 C3 #7 4.021 -0.120 0.223 -0.343 -8.608 4.198 0.129 S1B #13 C4 #8 4.021 -0.120 0.223 -0.343 -8.609 4.198 0.129 S1B #13 S2B #12 4.289 -0.266 0.339 -0.605 3.270 4.369 0.268 C3B #14 S1 #1 4.021 -0.120 0.223 -0.343 -8.609 4.198 0.129 C3B #14 O2 #4 3.682 -0.064 0.090 -0.155 -26.495 3.776 0.066 C3B #14 C1 #5 4.436 -0.055 0.024 -0.079 5.950 4.095 0.067 C3B #14 C2B #9 4.046 -0.067 0.078 -0.145 4.888 4.095 0.067 O2B #15 C1 #5 3.500 -0.007 0.246 -0.253 -4.615 3.916 0.061 O2B #15 C3 #7 3.682 -0.064 0.090 -0.155 -26.495 3.776 0.066 O2B #15 S1B #13 3.058 1.549 2.915 -1.366 9.226 4.040 0.113 O1B #16 C2 #6 3.500 -0.007 0.246 -0.253 -4.615 3.916 0.061 O1B #16 C4 #8 3.682 -0.064 0.090 -0.155 -26.495 3.776 0.066 O1B #16 S1B #13 3.058 1.550 2.917 -1.367 9.226 4.040 0.113 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-OXOTETRACYCLO(6.2.1.0-2,6-.0-5,10-)UNDEC-9-YL FORMATE 981051414 New Structure Name/Conformational Index: FOWZAS RING 1 HAS 4 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 0 PI electrons SUBRING 4 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR C10 #10 C=OR C11 #11 CR C12 #12 COO O1 #13 O=CR O2 #14 OC=O O3 #15 O=CO H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 C10 #10 3 C11 #11 1 C12 #12 3 O1 #13 7 O2 #14 6 O3 #15 7 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 O1 #13 0.000 O2 #14 0.000 O3 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.280 C7 #7 0.000 C8 #8 0.061 C9 #9 0.000 C10 #10 0.448 C11 #11 0.061 C12 #12 0.660 O1 #13 -0.570 O2 #14 -0.430 O3 #15 -0.570 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 41.93187 Bond Stretching 4.93716 Angle Bending 26.11960 Out-of-Plane Bending 0.02781 Stretch-Bend -2.41046 Bond Torsion Rotatable Bonds -0.00427 Ring Bonds 5.43823 Total Torsion 5.43396 Nonbonded vdW Repulsion 53.39085 vdW Attraction -32.59703 Net vdW 20.79382 Electrostatic -12.97002 RMS gradient = 2.82E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 1 0 1.551 1.508 0.043 0.526 4.258 C1 #1 C6 #6 1 1 0 1.538 1.508 0.030 0.263 4.258 C1 #1 C7 #7 1 1 0 1.578 1.508 0.070 1.320 4.258 C1 #1 H1 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #2 C3 #3 1 1 0 1.542 1.508 0.034 0.331 4.258 C2 #2 C11 #11 1 1 0 1.540 1.508 0.032 0.292 4.258 C2 #2 H2 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 C4 #4 1 1 0 1.546 1.508 0.038 0.406 4.258 C3 #3 C8 #8 1 1 0 1.539 1.508 0.031 0.276 4.258 C3 #3 H3 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #4 C5 #5 1 1 0 1.548 1.508 0.040 0.445 4.258 C4 #4 H4 #19 1 5 0 1.097 1.093 0.004 0.004 4.766 C4 #4 H5 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #5 C6 #6 1 1 0 1.536 1.508 0.028 0.228 4.258 C5 #5 C9 #9 1 1 0 1.532 1.508 0.024 0.166 4.258 C5 #5 H6 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #6 O2 #14 1 6 0 1.435 1.418 0.017 0.102 5.047 C6 #6 H7 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #7 C8 #8 1 1 0 1.538 1.508 0.030 0.256 4.258 C7 #7 C9 #9 1 1 0 1.529 1.508 0.021 0.133 4.258 C7 #7 H8 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #8 C10 #10 1 3 0 1.511 1.492 0.019 0.101 4.190 C8 #8 H9 #24 1 5 0 1.091 1.093 -0.002 0.002 4.766 C9 #9 H10 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #9 H11 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #10 C11 #11 3 1 0 1.506 1.492 0.014 0.061 4.190 C10 #10 O1 #13 3 7 0 1.221 1.222 -0.001 0.002 12.950 C11 #11 H12 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #11 H13 #28 1 5 0 1.092 1.093 -0.001 0.001 4.766 C12 #12 O2 #14 3 6 0 1.356 1.355 0.001 0.001 5.801 C12 #12 O3 #15 3 7 0 1.220 1.222 -0.002 0.004 12.950 C12 #12 H14 #29 3 5 0 1.101 1.101 0.000 0.000 4.650 TOTAL BOND STRAIN ENERGY = 4.9372 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 1 1 1 0 108.580 109.608 -1.028 0.020 0.851 C2 C1 #1 C7 1 1 1 0 102.519 109.608 -7.089 0.984 0.851 C2 C1 #1 H1 1 1 5 0 113.697 110.549 3.148 0.135 0.636 C6 C1 #1 C7 1 1 1 0 104.901 109.608 -4.707 0.427 0.851 C6 C1 #1 H1 1 1 5 0 113.383 110.549 2.834 0.110 0.636 C7 C1 #1 H1 1 1 5 0 112.861 110.549 2.312 0.073 0.636 C1 C2 #2 C3 1 1 1 0 100.660 109.608 -8.948 1.587 0.851 C1 C2 #2 C11 1 1 1 0 110.576 109.608 0.968 0.017 0.851 C1 C2 #2 H2 1 1 5 0 113.588 110.549 3.039 0.126 0.636 C3 C2 #2 C11 1 1 1 0 103.753 109.608 -5.855 0.666 0.851 C3 C2 #2 H2 1 1 5 0 114.788 110.549 4.239 0.243 0.636 C11 C2 #2 H2 1 1 5 0 112.496 110.549 1.947 0.052 0.636 C2 C3 #3 C4 1 1 1 0 112.783 109.608 3.175 0.184 0.851 C2 C3 #3 C8 1 1 1 0 93.357 109.608 -16.251 5.486 0.851 C2 C3 #3 H3 1 1 5 0 112.452 110.549 1.903 0.050 0.636 C4 C3 #3 C8 1 1 1 0 112.338 109.608 2.730 0.136 0.851 C4 C3 #3 H3 1 1 5 0 111.613 110.549 1.064 0.016 0.636 C8 C3 #3 H3 1 1 5 0 113.145 110.549 2.596 0.092 0.636 C3 C4 #4 C5 1 1 1 0 111.616 109.608 2.008 0.074 0.851 C3 C4 #4 H4 1 1 5 0 109.260 110.549 -1.289 0.023 0.636 C3 C4 #4 H5 1 1 5 0 109.397 110.549 -1.152 0.019 0.636 C5 C4 #4 H4 1 1 5 0 109.433 110.549 -1.116 0.017 0.636 C5 C4 #4 H5 1 1 5 0 109.501 110.549 -1.048 0.015 0.636 H4 C4 #4 H5 5 1 5 0 107.542 108.836 -1.294 0.019 0.516 C4 C5 #5 C6 1 1 1 0 108.779 109.608 -0.829 0.013 0.851 C4 C5 #5 C9 1 1 1 0 109.035 109.608 -0.573 0.006 0.851 C4 C5 #5 H6 1 1 5 0 112.107 110.549 1.558 0.033 0.636 C6 C5 #5 C9 1 1 1 0 101.161 109.608 -8.447 1.410 0.851 C6 C5 #5 H6 1 1 5 0 113.602 110.549 3.053 0.127 0.636 C9 C5 #5 H6 1 1 5 0 111.556 110.549 1.007 0.014 0.636 C1 C6 #6 C5 1 1 1 0 100.633 109.608 -8.975 1.597 0.851 C1 C6 #6 O2 1 1 6 0 108.733 108.133 0.600 0.008 0.992 C1 C6 #6 H7 1 1 5 0 111.548 110.549 0.999 0.014 0.636 C5 C6 #6 O2 1 1 6 0 112.134 108.133 4.001 0.338 0.992 C5 C6 #6 H7 1 1 5 0 113.493 110.549 2.944 0.118 0.636 O2 C6 #6 H7 6 1 5 0 109.925 108.577 1.348 0.031 0.781 C1 C7 #7 C8 1 1 1 0 102.270 109.608 -7.338 1.056 0.851 C1 C7 #7 C9 1 1 1 0 105.011 109.608 -4.597 0.407 0.851 C1 C7 #7 H8 1 1 5 0 113.432 110.549 2.883 0.114 0.636 C8 C7 #7 C9 1 1 1 0 108.375 109.608 -1.233 0.029 0.851 C8 C7 #7 H8 1 1 5 0 113.447 110.549 2.898 0.115 0.636 C9 C7 #7 H8 1 1 5 0 113.393 110.549 2.844 0.111 0.636 C3 C8 #8 C7 1 1 1 0 101.495 109.608 -8.113 1.298 0.851 C3 C8 #8 C10 1 1 3 0 100.579 107.517 -6.938 0.860 0.777 C3 C8 #8 H9 1 1 5 0 115.535 110.549 4.986 0.335 0.636 C7 C8 #8 C10 1 1 3 0 106.684 107.517 -0.833 0.012 0.777 C7 C8 #8 H9 1 1 5 0 116.934 110.549 6.385 0.543 0.636 C10 C8 #8 H9 3 1 5 0 113.677 108.385 5.292 0.384 0.650 C5 C9 #9 C7 1 1 1 0 101.028 109.608 -8.580 1.456 0.851 C5 C9 #9 H10 1 1 5 0 112.781 110.549 2.232 0.068 0.636 C5 C9 #9 H11 1 1 5 0 111.353 110.549 0.804 0.009 0.636 C7 C9 #9 H10 1 1 5 0 112.996 110.549 2.447 0.082 0.636 C7 C9 #9 H11 1 1 5 0 110.824 110.549 0.275 0.001 0.636 H10 C9 #9 H11 5 1 5 0 107.832 108.836 -1.004 0.011 0.516 C8 C10 #10 C11 1 3 1 0 109.218 118.016 -8.798 2.073 1.151 C8 C10 #10 O1 1 3 7 0 125.419 124.410 1.009 0.021 0.938 C11 C10 #10 O1 1 3 7 0 125.333 124.410 0.923 0.017 0.938 C2 C11 #11 C10 1 1 3 0 98.732 107.517 -8.785 1.395 0.777 C2 C11 #11 H12 1 1 5 0 111.742 110.549 1.193 0.020 0.636 C2 C11 #11 H13 1 1 5 0 112.695 110.549 2.146 0.063 0.636 C10 C11 #11 H12 3 1 5 0 109.590 108.385 1.205 0.021 0.650 C10 C11 #11 H13 3 1 5 0 111.541 108.385 3.156 0.139 0.650 H12 C11 #11 H13 5 1 5 0 111.832 108.836 2.996 0.099 0.516 O2 C12 #12 O3 6 3 7 0 126.665 124.425 2.240 0.125 1.155 O2 C12 #12 H14 6 3 5 0 108.941 108.253 0.688 0.008 0.819 O3 C12 #12 H14 7 3 5 0 124.394 123.439 0.955 0.013 0.670 C6 O2 #14 C12 1 6 3 0 115.097 108.055 7.042 0.954 0.923 TOTAL ANGLE STRAIN ENERGY = 26.1196 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 1 1 1 0 108.580 -1.028 0.043 -0.023 0.206 C6 C1 #1 C2 1 1 1 0 108.580 -1.028 0.030 -0.016 0.206 C2 C1 #1 C7 1 1 1 0 102.519 -7.089 0.043 -0.159 0.206 C7 C1 #1 C2 1 1 1 0 102.519 -7.089 0.070 -0.258 0.206 C2 C1 #1 H1 1 1 5 0 113.697 3.148 0.043 0.078 0.227 H1 C1 #1 C2 5 1 1 0 113.697 3.148 0.001 0.001 0.070 C6 C1 #1 C7 1 1 1 0 104.901 -4.707 0.030 -0.074 0.206 C7 C1 #1 C6 1 1 1 0 104.901 -4.707 0.070 -0.171 0.206 C6 C1 #1 H1 1 1 5 0 113.383 2.834 0.030 0.049 0.227 H1 C1 #1 C6 5 1 1 0 113.383 2.834 0.001 0.001 0.070 C7 C1 #1 H1 1 1 5 0 112.861 2.312 0.070 0.093 0.227 H1 C1 #1 C7 5 1 1 0 112.861 2.312 0.001 0.000 0.070 C1 C2 #2 C3 1 1 1 0 100.660 -8.948 0.043 -0.200 0.206 C3 C2 #2 C1 1 1 1 0 100.660 -8.948 0.034 -0.158 0.206 C1 C2 #2 C11 1 1 1 0 110.576 0.968 0.043 0.022 0.206 C11 C2 #2 C1 1 1 1 0 110.576 0.968 0.032 0.016 0.206 C1 C2 #2 H2 1 1 5 0 113.588 3.039 0.043 0.075 0.227 H2 C2 #2 C1 5 1 1 0 113.588 3.039 0.000 0.000 0.070 C3 C2 #2 C11 1 1 1 0 103.753 -5.855 0.034 -0.103 0.206 C11 C2 #2 C3 1 1 1 0 103.753 -5.855 0.032 -0.097 0.206 C3 C2 #2 H2 1 1 5 0 114.788 4.239 0.034 0.082 0.227 H2 C2 #2 C3 5 1 1 0 114.788 4.239 0.000 0.000 0.070 C11 C2 #2 H2 1 1 5 0 112.496 1.947 0.032 0.035 0.227 H2 C2 #2 C11 5 1 1 0 112.496 1.947 0.000 0.000 0.070 C2 C3 #3 C4 1 1 1 0 112.783 3.175 0.034 0.056 0.206 C4 C3 #3 C2 1 1 1 0 112.783 3.175 0.038 0.062 0.206 C2 C3 #3 C8 1 1 1 0 93.357 -16.251 0.034 -0.286 0.206 C8 C3 #3 C2 1 1 1 0 93.357 -16.251 0.031 -0.260 0.206 C2 C3 #3 H3 1 1 5 0 112.452 1.903 0.034 0.037 0.227 H3 C3 #3 C2 5 1 1 0 112.452 1.903 0.003 0.001 0.070 C4 C3 #3 C8 1 1 1 0 112.338 2.730 0.038 0.053 0.206 C8 C3 #3 C4 1 1 1 0 112.338 2.730 0.031 0.044 0.206 C4 C3 #3 H3 1 1 5 0 111.613 1.064 0.038 0.023 0.227 H3 C3 #3 C4 5 1 1 0 111.613 1.064 0.003 0.001 0.070 C8 C3 #3 H3 1 1 5 0 113.145 2.596 0.031 0.046 0.227 H3 C3 #3 C8 5 1 1 0 113.145 2.596 0.003 0.001 0.070 C3 C4 #4 C5 1 1 1 0 111.616 2.008 0.038 0.039 0.206 C5 C4 #4 C3 1 1 1 0 111.616 2.008 0.040 0.041 0.206 C3 C4 #4 H4 1 1 5 0 109.260 -1.289 0.038 -0.028 0.227 H4 C4 #4 C3 5 1 1 0 109.260 -1.289 0.004 -0.001 0.070 C3 C4 #4 H5 1 1 5 0 109.397 -1.152 0.038 -0.025 0.227 H5 C4 #4 C3 5 1 1 0 109.397 -1.152 0.003 -0.001 0.070 C5 C4 #4 H4 1 1 5 0 109.433 -1.116 0.040 -0.025 0.227 H4 C4 #4 C5 5 1 1 0 109.433 -1.116 0.004 -0.001 0.070 C5 C4 #4 H5 1 1 5 0 109.501 -1.048 0.040 -0.024 0.227 H5 C4 #4 C5 5 1 1 0 109.501 -1.048 0.003 -0.001 0.070 H4 C4 #4 H5 5 1 5 0 107.542 -1.294 0.004 -0.001 0.115 H5 C4 #4 H4 5 1 5 0 107.542 -1.294 0.003 -0.001 0.115 C4 C5 #5 C6 1 1 1 0 108.779 -0.829 0.040 -0.017 0.206 C6 C5 #5 C4 1 1 1 0 108.779 -0.829 0.028 -0.012 0.206 C4 C5 #5 C9 1 1 1 0 109.035 -0.573 0.040 -0.012 0.206 C9 C5 #5 C4 1 1 1 0 109.035 -0.573 0.024 -0.007 0.206 C4 C5 #5 H6 1 1 5 0 112.107 1.558 0.040 0.035 0.227 H6 C5 #5 C4 5 1 1 0 112.107 1.558 0.000 0.000 0.070 C6 C5 #5 C9 1 1 1 0 101.161 -8.447 0.028 -0.123 0.206 C9 C5 #5 C6 1 1 1 0 101.161 -8.447 0.024 -0.104 0.206 C6 C5 #5 H6 1 1 5 0 113.602 3.053 0.028 0.049 0.227 H6 C5 #5 C6 5 1 1 0 113.602 3.053 0.000 0.000 0.070 C9 C5 #5 H6 1 1 5 0 111.556 1.007 0.024 0.014 0.227 H6 C5 #5 C9 5 1 1 0 111.556 1.007 0.000 0.000 0.070 C1 C6 #6 C5 1 1 1 0 100.633 -8.975 0.030 -0.140 0.206 C5 C6 #6 C1 1 1 1 0 100.633 -8.975 0.028 -0.130 0.206 C1 C6 #6 O2 1 1 6 0 108.733 0.600 0.030 0.008 0.173 O2 C6 #6 C1 6 1 1 0 108.733 0.600 0.017 0.011 0.417 C1 C6 #6 H7 1 1 5 0 111.548 0.999 0.030 0.017 0.227 H7 C6 #6 C1 5 1 1 0 111.548 0.999 0.004 0.001 0.070 C5 C6 #6 O2 1 1 6 0 112.134 4.001 0.028 0.049 0.173 O2 C6 #6 C5 6 1 1 0 112.134 4.001 0.017 0.071 0.417 C5 C6 #6 H7 1 1 5 0 113.493 2.944 0.028 0.047 0.227 H7 C6 #6 C5 5 1 1 0 113.493 2.944 0.004 0.002 0.070 O2 C6 #6 H7 6 1 5 0 109.925 1.348 0.017 0.025 0.436 H7 C6 #6 O2 5 1 6 0 109.925 1.348 0.004 0.000 0.013 C1 C7 #7 C8 1 1 1 0 102.270 -7.338 0.070 -0.267 0.206 C8 C7 #7 C1 1 1 1 0 102.270 -7.338 0.030 -0.113 0.206 C1 C7 #7 C9 1 1 1 0 105.011 -4.597 0.070 -0.167 0.206 C9 C7 #7 C1 1 1 1 0 105.011 -4.597 0.021 -0.051 0.206 C1 C7 #7 H8 1 1 5 0 113.432 2.883 0.070 0.116 0.227 H8 C7 #7 C1 5 1 1 0 113.432 2.883 0.001 0.000 0.070 C8 C7 #7 C9 1 1 1 0 108.375 -1.233 0.030 -0.019 0.206 C9 C7 #7 C8 1 1 1 0 108.375 -1.233 0.021 -0.014 0.206 C8 C7 #7 H8 1 1 5 0 113.447 2.898 0.030 0.049 0.227 H8 C7 #7 C8 5 1 1 0 113.447 2.898 0.001 0.000 0.070 C9 C7 #7 H8 1 1 5 0 113.393 2.844 0.021 0.035 0.227 H8 C7 #7 C9 5 1 1 0 113.393 2.844 0.001 0.000 0.070 C3 C8 #8 C7 1 1 1 0 101.495 -8.113 0.031 -0.130 0.206 C7 C8 #8 C3 1 1 1 0 101.495 -8.113 0.030 -0.125 0.206 C3 C8 #8 C10 1 1 3 0 100.579 -6.938 0.031 -0.114 0.211 C10 C8 #8 C3 3 1 1 0 100.579 -6.938 0.019 -0.030 0.092 C3 C8 #8 H9 1 1 5 0 115.535 4.986 0.031 0.088 0.227 H9 C8 #8 C3 5 1 1 0 115.535 4.986 -0.002 -0.002 0.070 C7 C8 #8 C10 1 1 3 0 106.684 -0.833 0.030 -0.013 0.211 C10 C8 #8 C7 3 1 1 0 106.684 -0.833 0.019 -0.004 0.092 C7 C8 #8 H9 1 1 5 0 116.934 6.385 0.030 0.108 0.227 H9 C8 #8 C7 5 1 1 0 116.934 6.385 -0.002 -0.003 0.070 C10 C8 #8 H9 3 1 5 0 113.677 5.292 0.019 0.039 0.157 H9 C8 #8 C10 5 1 3 0 113.677 5.292 -0.002 -0.004 0.115 C5 C9 #9 C7 1 1 1 0 101.028 -8.580 0.024 -0.106 0.206 C7 C9 #9 C5 1 1 1 0 101.028 -8.580 0.021 -0.095 0.206 C5 C9 #9 H10 1 1 5 0 112.781 2.232 0.024 0.030 0.227 H10 C9 #9 C5 5 1 1 0 112.781 2.232 0.002 0.001 0.070 C5 C9 #9 H11 1 1 5 0 111.353 0.804 0.024 0.011 0.227 H11 C9 #9 C5 5 1 1 0 111.353 0.804 0.003 0.000 0.070 C7 C9 #9 H10 1 1 5 0 112.996 2.447 0.021 0.030 0.227 H10 C9 #9 C7 5 1 1 0 112.996 2.447 0.002 0.001 0.070 C7 C9 #9 H11 1 1 5 0 110.824 0.275 0.021 0.003 0.227 H11 C9 #9 C7 5 1 1 0 110.824 0.275 0.003 0.000 0.070 H10 C9 #9 H11 5 1 5 0 107.832 -1.004 0.002 -0.001 0.115 H11 C9 #9 H10 5 1 5 0 107.832 -1.004 0.003 -0.001 0.115 C8 C10 #10 C11 1 3 1 0 109.218 -8.798 0.019 -0.147 0.358 C11 C10 #10 C8 1 3 1 0 109.218 -8.798 0.014 -0.114 0.358 C8 C10 #10 O1 1 3 7 0 125.419 1.009 0.019 0.007 0.154 O1 C10 #10 C8 7 3 1 0 125.419 1.009 -0.001 -0.003 0.856 C11 C10 #10 O1 1 3 7 0 125.333 0.923 0.014 0.005 0.154 O1 C10 #10 C11 7 3 1 0 125.333 0.923 -0.001 -0.003 0.856 C2 C11 #11 C10 1 1 3 0 98.732 -8.785 0.032 -0.148 0.211 C10 C11 #11 C2 3 1 1 0 98.732 -8.785 0.014 -0.029 0.092 C2 C11 #11 H12 1 1 5 0 111.742 1.193 0.032 0.022 0.227 H12 C11 #11 C2 5 1 1 0 111.742 1.193 0.000 0.000 0.070 C2 C11 #11 H13 1 1 5 0 112.695 2.146 0.032 0.039 0.227 H13 C11 #11 C2 5 1 1 0 112.695 2.146 -0.001 0.000 0.070 C10 C11 #11 H12 3 1 5 0 109.590 1.205 0.014 0.007 0.157 H12 C11 #11 C10 5 1 3 0 109.590 1.205 0.000 0.000 0.115 C10 C11 #11 H13 3 1 5 0 111.541 3.156 0.014 0.018 0.157 H13 C11 #11 C10 5 1 3 0 111.541 3.156 -0.001 -0.001 0.115 H12 C11 #11 H13 5 1 5 0 111.832 2.996 0.000 0.000 0.115 H13 C11 #11 H12 5 1 5 0 111.832 2.996 -0.001 -0.001 0.115 O2 C12 #12 O3 6 3 7 0 126.665 2.240 0.001 0.004 0.494 O3 C12 #12 O2 7 3 6 0 126.665 2.240 -0.002 -0.007 0.578 O2 C12 #12 H14 6 3 5 0 108.941 0.688 0.001 0.002 0.734 H14 C12 #12 O2 5 3 6 0 108.941 0.688 0.000 0.000 0.174 O3 C12 #12 H14 7 3 5 0 124.394 0.955 -0.002 -0.004 0.805 H14 C12 #12 O3 5 3 7 0 124.394 0.955 0.000 0.000 0.032 C6 O2 #14 C12 1 6 3 0 115.097 7.042 0.017 -0.046 -0.153 C12 O2 #14 C6 3 6 1 0 115.097 7.042 0.001 0.006 0.252 TOTAL STRETCH-BEND STRAIN ENERGY = -2.4105 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C8 C10 C11 O1 #13 1 3 1 7 1.536 0.008 0.146 C8 C10 O1 C11 #11 1 3 7 1 -1.780 0.010 0.146 C11 C10 O1 C8 #8 1 3 7 1 1.778 0.010 0.146 O2 C12 O3 H14 #29 6 3 7 5 0.000 0.000 0.119 O2 C12 H14 O3 #15 6 3 5 7 0.000 0.000 0.119 O3 C12 H14 O2 #14 7 3 5 6 0.000 0.000 0.119 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0278 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 1 1 1 1 0 -57.912 0.569 0.103 0.681 0.332 C1 C2 #2 C3 #3 C8 1 1 1 1 5 58.038 -0.281 0.144 -0.547 1.126 C1 C2 #2 C3 #3 H3 1 1 1 5 0 174.798 0.001 0.639 -0.630 0.264 C1 C2 #2 C11 #11 C10 1 1 1 3 0 -69.189 -0.083 0.066 -0.156 0.143 C1 C2 #2 C11 #11 H12 1 1 1 5 0 175.568 0.001 0.639 -0.630 0.264 C1 C2 #2 C11 #11 H13 1 1 1 5 0 48.644 0.198 0.639 -0.630 0.264 C1 C6 #6 C5 #5 C4 1 1 1 1 0 65.088 0.639 0.103 0.681 0.332 C1 C6 #6 C5 #5 C9 1 1 1 1 5 -49.635 -0.118 0.144 -0.547 1.126 C1 C6 #6 C5 #5 H6 1 1 1 5 0 -169.297 0.004 0.639 -0.630 0.264 C1 C6 #6 O2 #14 C12 1 1 6 3 0 -167.965 0.025 -0.547 0.000 0.320 C1 C7 #7 C8 #8 C3 1 1 1 1 5 36.577 0.309 0.144 -0.547 1.126 C1 C7 #7 C8 #8 C10 1 1 1 3 0 -68.287 -0.083 0.066 -0.156 0.143 C1 C7 #7 C8 #8 H9 1 1 1 5 0 163.213 0.009 0.639 -0.630 0.264 C1 C7 #7 C9 #9 C5 1 1 1 1 5 -30.125 0.556 0.144 -0.547 1.126 C1 C7 #7 C9 #9 H10 1 1 1 5 0 -150.872 0.017 0.639 -0.630 0.264 C1 C7 #7 C9 #9 H11 1 1 1 5 0 87.975 -0.180 0.639 -0.630 0.264 C2 C1 #1 C6 #6 C5 1 1 1 1 0 -78.970 0.793 0.103 0.681 0.332 C2 C1 #1 C6 #6 O2 1 1 1 6 0 163.095 0.221 -0.688 1.757 0.477 C2 C1 #1 C6 #6 H7 1 1 1 5 0 41.709 0.335 0.639 -0.630 0.264 C2 C1 #1 C7 #7 C8 1 1 1 1 5 0.237 1.270 0.144 -0.547 1.126 C2 C1 #1 C7 #7 C9 1 1 1 1 0 113.336 0.927 0.103 0.681 0.332 C2 C1 #1 C7 #7 H8 1 1 1 5 0 -122.315 -0.038 0.639 -0.630 0.264 C2 C3 #3 C4 #4 C5 1 1 1 1 0 52.387 0.523 0.103 0.681 0.332 C2 C3 #3 C4 #4 H4 1 1 1 5 0 173.555 0.002 0.639 -0.630 0.264 C2 C3 #3 C4 #4 H5 1 1 1 5 0 -68.960 -0.100 0.639 -0.630 0.264 C2 C3 #3 C8 #8 C7 1 1 1 1 5 -58.439 -0.286 0.144 -0.547 1.126 C2 C3 #3 C8 #8 C10 1 1 1 3 5 51.196 -0.245 0.200 -0.800 1.500 C2 C3 #3 C8 #8 H9 1 1 1 5 0 174.013 0.001 0.639 -0.630 0.264 C2 C11 #11 C10 #10 C8 1 1 3 1 5 -3.661 0.000 0.000 0.000 0.000 C2 C11 #11 C10 #10 O1 1 1 3 7 0 174.456 0.010 0.825 0.139 0.325 C3 C2 #2 C1 #1 C6 1 1 1 1 0 73.870 0.736 0.103 0.681 0.332 C3 C2 #2 C1 #1 C7 1 1 1 1 5 -36.772 0.301 0.144 -0.547 1.126 C3 C2 #2 C1 #1 H1 1 1 1 5 0 -158.917 0.012 0.639 -0.630 0.264 C3 C2 #2 C11 #11 C10 1 1 1 3 5 37.986 0.321 0.200 -0.800 1.500 C3 C2 #2 C11 #11 H12 1 1 1 5 0 -77.257 -0.159 0.639 -0.630 0.264 C3 C2 #2 C11 #11 H13 1 1 1 5 0 155.819 0.015 0.639 -0.630 0.264 C3 C4 #4 C5 #5 C6 1 1 1 1 0 -55.077 0.544 0.103 0.681 0.332 C3 C4 #4 C5 #5 C9 1 1 1 1 0 54.410 0.539 0.103 0.681 0.332 C3 C4 #4 C5 #5 H6 1 1 1 5 0 178.442 0.000 0.639 -0.630 0.264 C3 C8 #8 C7 #7 C9 1 1 1 1 0 -74.005 0.738 0.103 0.681 0.332 C3 C8 #8 C7 #7 H8 1 1 1 5 0 159.119 0.012 0.639 -0.630 0.264 C3 C8 #8 C10 #10 C11 1 1 3 1 5 -31.401 0.000 0.000 0.000 0.000 C3 C8 #8 C10 #10 O1 1 1 3 7 0 150.484 0.246 0.825 0.139 0.325 C4 C3 #3 C2 #2 C11 1 1 1 1 0 -172.383 0.025 0.103 0.681 0.332 C4 C3 #3 C2 #2 H2 1 1 1 5 0 64.461 -0.052 0.639 -0.630 0.264 C4 C3 #3 C8 #8 C7 1 1 1 1 0 57.888 0.568 0.103 0.681 0.332 C4 C3 #3 C8 #8 C10 1 1 1 3 0 167.522 0.008 0.066 -0.156 0.143 C4 C3 #3 C8 #8 H9 1 1 1 5 0 -69.660 -0.107 0.639 -0.630 0.264 C4 C5 #5 C6 #6 O2 1 1 1 6 0 -179.500 0.000 -0.688 1.757 0.477 C4 C5 #5 C6 #6 H7 1 1 1 5 0 -54.193 0.098 0.639 -0.630 0.264 C4 C5 #5 C9 #9 C7 1 1 1 1 0 -64.728 0.635 0.103 0.681 0.332 C4 C5 #5 C9 #9 H10 1 1 1 5 0 56.171 0.065 0.639 -0.630 0.264 C4 C5 #5 C9 #9 H11 1 1 1 5 0 177.557 0.000 0.639 -0.630 0.264 C5 C4 #4 C3 #3 C8 1 1 1 1 0 -51.574 0.517 0.103 0.681 0.332 C5 C4 #4 C3 #3 H3 1 1 1 5 0 -179.881 0.000 0.639 -0.630 0.264 C5 C6 #6 C1 #1 C7 1 1 1 1 5 30.061 0.558 0.144 -0.547 1.126 C5 C6 #6 C1 #1 H1 1 1 1 5 0 153.637 0.016 0.639 -0.630 0.264 C5 C6 #6 O2 #14 C12 1 1 6 3 0 81.652 -0.221 -0.547 0.000 0.320 C5 C9 #9 C7 #7 C8 1 1 1 1 0 78.594 0.789 0.103 0.681 0.332 C5 C9 #9 C7 #7 H8 1 1 1 5 0 -154.499 0.016 0.639 -0.630 0.264 C6 C1 #1 C2 #2 C11 1 1 1 1 0 -176.919 0.004 0.103 0.681 0.332 C6 C1 #1 C2 #2 H2 1 1 1 5 0 -49.340 0.185 0.639 -0.630 0.264 C6 C1 #1 C7 #7 C8 1 1 1 1 0 -113.143 0.928 0.103 0.681 0.332 C6 C1 #1 C7 #7 C9 1 1 1 1 5 -0.044 1.270 0.144 -0.547 1.126 C6 C1 #1 C7 #7 H8 1 1 1 5 0 124.305 -0.030 0.639 -0.630 0.264 C6 C5 #5 C4 #4 H4 1 1 1 5 0 -176.145 0.001 0.639 -0.630 0.264 C6 C5 #5 C4 #4 H5 1 1 1 5 0 66.209 -0.072 0.639 -0.630 0.264 C6 C5 #5 C9 #9 C7 1 1 1 1 5 49.803 -0.122 0.144 -0.547 1.126 C6 C5 #5 C9 #9 H10 1 1 1 5 0 170.702 0.003 0.639 -0.630 0.264 C6 C5 #5 C9 #9 H11 1 1 1 5 0 -67.912 -0.090 0.639 -0.630 0.264 C6 O2 #14 C12 #12 O3 1 6 3 7 0 0.107 -0.253 0.682 7.184 -0.935 C6 O2 #14 C12 #12 H14 1 6 3 5 0 -179.890 0.000 0.526 5.631 0.691 C7 C1 #1 C2 #2 C11 1 1 1 1 0 72.439 0.720 0.103 0.681 0.332 C7 C1 #1 C2 #2 H2 1 1 1 5 0 -159.982 0.012 0.639 -0.630 0.264 C7 C1 #1 C6 #6 O2 1 1 1 6 0 -87.873 1.610 -0.688 1.757 0.477 C7 C1 #1 C6 #6 H7 1 1 1 5 0 150.740 0.017 0.639 -0.630 0.264 C7 C8 #8 C3 #3 H3 1 1 1 5 0 -174.615 0.001 0.639 -0.630 0.264 C7 C8 #8 C10 #10 C11 1 1 3 1 0 74.120 0.300 0.103 0.177 0.545 C7 C8 #8 C10 #10 O1 1 1 3 7 0 -103.995 0.715 0.825 0.139 0.325 C7 C9 #9 C5 #5 H6 1 1 1 5 0 170.916 0.003 0.639 -0.630 0.264 C8 C3 #3 C2 #2 C11 1 1 1 1 5 -56.434 -0.258 0.144 -0.547 1.126 C8 C3 #3 C2 #2 H2 1 1 1 5 0 -179.589 0.000 0.639 -0.630 0.264 C8 C3 #3 C4 #4 H4 1 1 1 5 0 69.594 -0.106 0.639 -0.630 0.264 C8 C3 #3 C4 #4 H5 1 1 1 5 0 -172.921 0.002 0.639 -0.630 0.264 C8 C7 #7 C1 #1 H1 1 1 1 5 0 122.948 -0.035 0.639 -0.630 0.264 C8 C7 #7 C9 #9 H10 1 1 1 5 0 -42.153 0.326 0.639 -0.630 0.264 C8 C7 #7 C9 #9 H11 1 1 1 5 0 -163.306 0.009 0.639 -0.630 0.264 C8 C10 #10 C11 #11 H12 1 3 1 5 0 113.240 0.564 -0.073 0.085 0.531 C8 C10 #10 C11 #11 H13 1 3 1 5 0 -122.366 0.573 -0.073 0.085 0.531 C9 C5 #5 C4 #4 H4 1 1 1 5 0 -66.658 -0.077 0.639 -0.630 0.264 C9 C5 #5 C4 #4 H5 1 1 1 5 0 175.696 0.001 0.639 -0.630 0.264 C9 C5 #5 C6 #6 O2 1 1 1 6 0 65.778 0.987 -0.688 1.757 0.477 C9 C5 #5 C6 #6 H7 1 1 1 5 0 -168.915 0.004 0.639 -0.630 0.264 C9 C7 #7 C1 #1 H1 1 1 1 5 0 -123.954 -0.031 0.639 -0.630 0.264 C9 C7 #7 C8 #8 C10 1 1 1 3 0 -178.868 0.000 0.066 -0.156 0.143 C9 C7 #7 C8 #8 H9 1 1 1 5 0 52.632 0.125 0.639 -0.630 0.264 C10 C8 #8 C3 #3 H3 3 1 1 5 0 -64.981 -0.135 -0.256 0.058 0.000 C10 C8 #8 C7 #7 H8 3 1 1 5 0 54.255 -0.165 -0.256 0.058 0.000 C10 C11 #11 C2 #2 H2 3 1 1 5 0 162.635 -0.001 -0.256 0.058 0.000 C11 C2 #2 C1 #1 H1 1 1 1 5 0 -49.705 0.178 0.639 -0.630 0.264 C11 C2 #2 C3 #3 H3 1 1 1 5 0 60.327 0.002 0.639 -0.630 0.264 C11 C10 #10 C8 #8 H9 1 3 1 5 0 -155.507 0.201 -0.073 0.085 0.531 C12 O2 #14 C6 #6 H7 3 6 1 5 0 -45.591 0.445 0.572 0.000 -0.304 O1 C10 #10 C8 #8 H9 7 3 1 5 0 26.378 0.530 0.659 -1.407 0.308 O1 C10 #10 C11 #11 H12 7 3 1 5 0 -68.643 -0.755 0.659 -1.407 0.308 O1 C10 #10 C11 #11 H13 7 3 1 5 0 55.750 -0.443 0.659 -1.407 0.308 O2 C6 #6 C1 #1 H1 6 1 1 5 0 35.702 -0.129 -0.654 1.072 0.279 O2 C6 #6 C5 #5 H6 6 1 1 5 0 -53.884 0.187 -0.654 1.072 0.279 H1 C1 #1 C2 #2 H2 5 1 1 5 0 77.873 -1.089 0.284 -1.386 0.314 H1 C1 #1 C6 #6 H7 5 1 1 5 0 -85.684 -1.104 0.284 -1.386 0.314 H1 C1 #1 C7 #7 H8 5 1 1 5 0 0.395 0.598 0.284 -1.386 0.314 H2 C2 #2 C3 #3 H3 5 1 1 5 0 -62.829 -0.888 0.284 -1.386 0.314 H2 C2 #2 C11 #11 H12 5 1 1 5 0 47.393 -0.480 0.284 -1.386 0.314 H2 C2 #2 C11 #11 H13 5 1 1 5 0 -79.532 -1.097 0.284 -1.386 0.314 H3 C3 #3 C4 #4 H4 5 1 1 5 0 -58.713 -0.796 0.284 -1.386 0.314 H3 C3 #3 C4 #4 H5 5 1 1 5 0 58.772 -0.798 0.284 -1.386 0.314 H3 C3 #3 C8 #8 H9 5 1 1 5 0 57.837 -0.775 0.284 -1.386 0.314 H4 C4 #4 C5 #5 H6 5 1 1 5 0 57.374 -0.763 0.284 -1.386 0.314 H5 C4 #4 C5 #5 H6 5 1 1 5 0 -60.272 -0.833 0.284 -1.386 0.314 H6 C5 #5 C6 #6 H7 5 1 1 5 0 71.423 -1.031 0.284 -1.386 0.314 H6 C5 #5 C9 #9 H10 5 1 1 5 0 -68.185 -0.986 0.284 -1.386 0.314 H6 C5 #5 C9 #9 H11 5 1 1 5 0 53.201 -0.652 0.284 -1.386 0.314 H8 C7 #7 C8 #8 H9 5 1 1 5 0 -74.245 -1.062 0.284 -1.386 0.314 H8 C7 #7 C9 #9 H10 5 1 1 5 0 84.754 -1.105 0.284 -1.386 0.314 H8 C7 #7 C9 #9 H11 5 1 1 5 0 -36.399 -0.126 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 5.4340 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 7.820 20.794 53.391 -32.597 -12.970 -0.004 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.818 1.877 3.056 -1.179 0.000 3.938 0.068 C5 #5 C2 #2 2.993 0.885 1.687 -0.803 0.000 3.938 0.068 C6 #6 C3 #3 2.934 1.151 2.062 -0.911 0.000 3.938 0.068 C7 #7 C4 #4 2.818 1.872 3.050 -1.178 0.000 3.938 0.068 C8 #8 C5 #5 2.974 0.962 1.797 -0.835 0.000 3.938 0.068 C8 #8 C6 #6 3.394 0.066 0.423 -0.357 1.235 3.938 0.068 C9 #9 C2 #2 3.404 0.058 0.408 -0.350 0.000 3.938 0.068 C9 #9 C3 #3 2.930 1.169 2.087 -0.918 0.000 3.938 0.068 C10 #10 C1 #1 2.854 1.736 2.865 -1.129 0.000 3.961 0.068 C10 #10 C4 #4 3.765 -0.060 0.129 -0.189 0.000 3.961 0.068 C10 #10 C5 #5 4.231 -0.059 0.029 -0.088 0.000 3.961 0.068 C10 #10 C6 #6 4.211 -0.060 0.031 -0.091 9.775 3.961 0.068 C10 #10 C9 #9 3.797 -0.063 0.116 -0.179 0.000 3.961 0.068 C11 #11 C4 #4 3.844 -0.067 0.092 -0.159 0.000 3.938 0.068 C11 #11 C5 #5 4.336 -0.053 0.019 -0.072 0.000 3.938 0.068 C11 #11 C6 #6 3.882 -0.068 0.081 -0.149 1.082 3.938 0.068 C11 #11 C7 #7 3.007 0.829 1.608 -0.779 0.000 3.938 0.068 C11 #11 C9 #9 4.345 -0.052 0.019 -0.071 0.000 3.938 0.068 C12 #12 C1 #1 3.661 -0.044 0.182 -0.227 0.000 3.961 0.068 C12 #12 C4 #4 4.457 -0.048 0.015 -0.062 0.000 3.961 0.068 C12 #12 C5 #5 3.119 0.523 1.162 -0.639 0.000 3.961 0.068 C12 #12 C7 #7 4.382 -0.052 0.018 -0.070 0.000 3.961 0.068 C12 #12 C9 #9 3.780 -0.061 0.122 -0.184 0.000 3.961 0.068 O1 #13 C1 #1 3.933 -0.061 0.036 -0.097 0.000 3.747 0.067 O1 #13 C2 #2 3.508 -0.052 0.152 -0.204 0.000 3.747 0.067 O1 #13 C3 #3 3.486 -0.048 0.165 -0.213 0.000 3.747 0.067 O1 #13 C7 #7 3.308 0.012 0.312 -0.300 0.000 3.747 0.067 O2 #14 C2 #2 3.748 -0.068 0.073 -0.141 0.000 3.771 0.068 O2 #14 C3 #3 4.276 -0.046 0.013 -0.059 0.000 3.771 0.068 O2 #14 C4 #4 3.800 -0.068 0.062 -0.129 0.000 3.771 0.068 O2 #14 C7 #7 3.131 0.195 0.650 -0.455 0.000 3.771 0.068 O2 #14 C9 #9 2.832 1.040 1.908 -0.868 0.000 3.771 0.068 O3 #15 C1 #1 4.207 -0.047 0.015 -0.062 0.000 3.747 0.067 O3 #15 C5 #5 3.230 0.064 0.414 -0.350 0.000 3.747 0.067 O3 #15 C6 #6 2.713 1.608 2.683 -1.075 -14.388 3.747 0.067 O3 #15 C9 #9 4.276 -0.044 0.012 -0.056 0.000 3.747 0.067 H1 #16 C3 #3 3.364 -0.022 0.066 -0.087 0.000 3.599 0.028 H1 #16 C5 #5 3.331 -0.019 0.074 -0.093 0.000 3.599 0.028 H1 #16 C8 #8 3.217 -0.003 0.113 -0.117 0.000 3.599 0.028 H1 #16 C9 #9 3.259 -0.010 0.097 -0.107 0.000 3.599 0.028 H1 #16 C10 #10 3.249 -0.003 0.110 -0.114 0.000 3.633 0.027 H1 #16 C11 #11 2.761 0.320 0.632 -0.312 0.000 3.599 0.028 H1 #16 C12 #12 3.835 -0.025 0.014 -0.038 0.000 3.633 0.027 H1 #16 O2 #14 2.561 0.380 0.764 -0.383 0.000 3.325 0.035 H2 #17 C4 #4 2.924 0.126 0.342 -0.216 0.000 3.599 0.028 H2 #17 C5 #5 3.414 -0.025 0.055 -0.079 0.000 3.599 0.028 H2 #17 C6 #6 2.715 0.405 0.753 -0.348 0.000 3.599 0.028 H2 #17 C7 #7 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028 H2 #17 C8 #8 3.281 -0.013 0.089 -0.103 0.000 3.599 0.028 H2 #17 C10 #10 3.300 -0.011 0.091 -0.103 0.000 3.633 0.027 H2 #17 H1 #16 2.736 -0.013 0.060 -0.074 0.000 2.970 0.022 H3 #18 C1 #1 3.388 -0.023 0.060 -0.083 0.000 3.599 0.028 H3 #18 C5 #5 3.520 -0.028 0.037 -0.065 0.000 3.599 0.028 H3 #18 C7 #7 3.390 -0.023 0.060 -0.083 0.000 3.599 0.028 H3 #18 C10 #10 2.647 0.617 1.043 -0.426 0.000 3.633 0.027 H3 #18 C11 #11 2.679 0.482 0.862 -0.380 0.000 3.599 0.028 H3 #18 H2 #17 2.635 0.001 0.095 -0.094 0.000 2.970 0.022 H4 #19 C1 #1 3.748 -0.026 0.017 -0.043 0.000 3.599 0.028 H4 #19 C2 #2 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028 H4 #19 C6 #6 3.461 -0.026 0.046 -0.072 0.000 3.599 0.028 H4 #19 C7 #7 3.356 -0.021 0.068 -0.089 0.000 3.599 0.028 H4 #19 C8 #8 2.878 0.168 0.408 -0.240 0.000 3.599 0.028 H4 #19 C9 #9 2.792 0.272 0.563 -0.291 0.000 3.599 0.028 H4 #19 H3 #18 2.521 0.035 0.160 -0.125 0.000 2.970 0.022 H5 #20 C1 #1 3.354 -0.021 0.068 -0.089 0.000 3.599 0.028 H5 #20 C2 #2 2.885 0.162 0.398 -0.236 0.000 3.599 0.028 H5 #20 C6 #6 2.787 0.279 0.574 -0.294 0.000 3.599 0.028 H5 #20 C7 #7 3.748 -0.026 0.017 -0.043 0.000 3.599 0.028 H5 #20 C8 #8 3.499 -0.027 0.040 -0.068 0.000 3.599 0.028 H5 #20 C9 #9 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H5 #20 H2 #17 2.817 -0.019 0.042 -0.061 0.000 2.970 0.022 H5 #20 H3 #18 2.523 0.034 0.159 -0.124 0.000 2.970 0.022 H6 #21 C1 #1 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H6 #21 C3 #3 3.521 -0.028 0.037 -0.065 0.000 3.599 0.028 H6 #21 C7 #7 3.355 -0.021 0.068 -0.089 0.000 3.599 0.028 H6 #21 C12 #12 2.923 0.148 0.374 -0.225 0.000 3.633 0.027 H6 #21 O2 #14 2.743 0.117 0.363 -0.247 0.000 3.325 0.035 H6 #21 O3 #15 2.787 0.057 0.266 -0.209 0.000 3.280 0.036 H6 #21 H4 #19 2.523 0.034 0.159 -0.125 0.000 2.970 0.022 H6 #21 H5 #20 2.542 0.027 0.146 -0.119 0.000 2.970 0.022 H7 #22 C2 #2 2.626 0.619 1.050 -0.432 0.000 3.599 0.028 H7 #22 C3 #3 3.213 -0.002 0.115 -0.118 0.000 3.599 0.028 H7 #22 C4 #4 2.746 0.346 0.669 -0.324 0.000 3.599 0.028 H7 #22 C7 #7 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028 H7 #22 C9 #9 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H7 #22 C12 #12 2.546 0.958 1.503 -0.545 0.000 3.633 0.027 H7 #22 O3 #15 2.511 0.426 0.834 -0.408 0.000 3.280 0.036 H7 #22 H1 #16 2.745 -0.014 0.058 -0.072 0.000 2.970 0.022 H7 #22 H2 #17 2.367 0.136 0.324 -0.188 0.000 2.970 0.022 H7 #22 H5 #20 2.584 0.013 0.120 -0.107 0.000 2.970 0.022 H7 #22 H6 #21 2.681 -0.007 0.077 -0.084 0.000 2.970 0.022 H8 #23 C2 #2 3.232 -0.006 0.107 -0.113 0.000 3.599 0.028 H8 #23 C3 #3 3.362 -0.021 0.066 -0.087 0.000 3.599 0.028 H8 #23 C5 #5 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H8 #23 C6 #6 3.271 -0.012 0.093 -0.105 0.000 3.599 0.028 H8 #23 C10 #10 2.683 0.522 0.913 -0.391 0.000 3.633 0.027 H8 #23 C11 #11 3.405 -0.024 0.056 -0.081 0.000 3.599 0.028 H8 #23 O1 #13 3.201 -0.035 0.049 -0.085 0.000 3.280 0.036 H8 #23 O2 #14 3.567 -0.030 0.014 -0.045 0.000 3.325 0.035 H8 #23 H1 #16 2.438 0.079 0.234 -0.155 0.000 2.970 0.022 H9 #24 C1 #1 3.435 -0.025 0.051 -0.076 0.000 3.599 0.028 H9 #24 C2 #2 3.280 -0.013 0.090 -0.103 0.000 3.599 0.028 H9 #24 C4 #4 2.963 0.097 0.296 -0.199 0.000 3.599 0.028 H9 #24 C5 #5 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H9 #24 C9 #9 2.767 0.310 0.619 -0.308 0.000 3.599 0.028 H9 #24 C11 #11 3.403 -0.024 0.057 -0.081 0.000 3.599 0.028 H9 #24 O1 #13 2.695 0.131 0.390 -0.259 0.000 3.280 0.036 H9 #24 H3 #18 2.623 0.004 0.101 -0.097 0.000 2.970 0.022 H9 #24 H4 #19 2.863 -0.020 0.034 -0.055 0.000 2.970 0.022 H9 #24 H8 #23 2.740 -0.014 0.059 -0.073 0.000 2.970 0.022 H10 #25 C1 #1 3.409 -0.024 0.056 -0.080 0.000 3.599 0.028 H10 #25 C3 #3 3.226 -0.005 0.110 -0.115 0.000 3.599 0.028 H10 #25 C4 #4 2.751 0.337 0.657 -0.320 0.000 3.599 0.028 H10 #25 C6 #6 3.372 -0.022 0.064 -0.086 0.000 3.599 0.028 H10 #25 C8 #8 2.632 0.601 1.026 -0.425 0.000 3.599 0.028 H10 #25 H4 #19 2.593 0.011 0.116 -0.105 0.000 2.970 0.022 H10 #25 H6 #21 2.617 0.005 0.103 -0.098 0.000 2.970 0.022 H10 #25 H8 #23 2.749 -0.014 0.057 -0.071 0.000 2.970 0.022 H10 #25 H9 #24 2.455 0.068 0.217 -0.149 0.000 2.970 0.022 H11 #26 C1 #1 2.946 0.109 0.315 -0.206 0.000 3.599 0.028 H11 #26 C4 #4 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H11 #26 C6 #6 2.668 0.507 0.896 -0.389 0.000 3.599 0.028 H11 #26 C8 #8 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028 H11 #26 C12 #12 3.386 -0.020 0.067 -0.087 0.000 3.633 0.027 H11 #26 O2 #14 2.529 0.454 0.869 -0.415 0.000 3.325 0.035 H11 #26 H6 #21 2.505 0.042 0.173 -0.131 0.000 2.970 0.022 H11 #26 H8 #23 2.437 0.080 0.236 -0.156 0.000 2.970 0.022 H12 #27 C1 #1 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028 H12 #27 C3 #3 2.819 0.236 0.510 -0.274 0.000 3.599 0.028 H12 #27 C8 #8 3.142 0.014 0.150 -0.136 0.000 3.599 0.028 H12 #27 O1 #13 2.820 0.038 0.231 -0.193 0.000 3.280 0.036 H12 #27 H2 #17 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H12 #27 H3 #18 2.637 0.001 0.095 -0.094 0.000 2.970 0.022 H13 #28 C1 #1 2.734 0.369 0.702 -0.334 0.000 3.599 0.028 H13 #28 C3 #3 3.381 -0.023 0.062 -0.084 0.000 3.599 0.028 H13 #28 C7 #7 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H13 #28 C8 #8 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028 H13 #28 O1 #13 2.777 0.063 0.277 -0.213 0.000 3.280 0.036 H13 #28 H1 #16 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H13 #28 H2 #17 2.707 -0.010 0.069 -0.079 0.000 2.970 0.022 H14 #29 C6 #6 3.298 -0.015 0.084 -0.099 1.250 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BENZAMIDINIUM PYRUVATE 981051414 New Structure Name/Conformational Index: FOYMAH RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NCN+ N2 #2 NCN+ C4 #3 CNN+ C5 #4 CB C6 #5 CB C7 #6 CB C8 #7 CB C9 #8 CB C10 #9 CB H6 #10 HC H7 #11 HC H8 #12 HC H9 #13 HC H10 #14 HC H11 #15 HNN+ H21 #16 HNN+ H12 #17 HNN+ H22 #18 HNN+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 55 N2 #2 55 C4 #3 57 C5 #4 37 C6 #5 37 C7 #6 37 C8 #7 37 C9 #8 37 C10 #9 37 H6 #10 5 H7 #11 5 H8 #12 5 H9 #13 5 H10 #14 5 H11 #15 36 H21 #16 36 H12 #17 36 H22 #18 36 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.500 N2 #2 0.500 C4 #3 0.000 C5 #4 0.000 C6 #5 0.000 C7 #6 0.000 C8 #7 0.000 C9 #8 0.000 C10 #9 0.000 H6 #10 0.000 H7 #11 0.000 H8 #12 0.000 H9 #13 0.000 H10 #14 0.000 H11 #15 0.000 H21 #16 0.000 H12 #17 0.000 H22 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.754 N2 #2 -0.754 C4 #3 0.731 C5 #4 -0.022 C6 #5 -0.150 C7 #6 -0.150 C8 #7 -0.150 C9 #8 -0.150 C10 #9 -0.150 H6 #10 0.150 H7 #11 0.150 H8 #12 0.150 H9 #13 0.150 H10 #14 0.150 H11 #15 0.450 H21 #16 0.450 H12 #17 0.450 H22 #18 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -4.87724 Bond Stretching 1.66189 Angle Bending 1.15541 Out-of-Plane Bending 0.00811 Stretch-Bend -0.21037 Bond Torsion Rotatable Bonds 6.64089 Ring Bonds 0.01691 Total Torsion 6.65780 Nonbonded vdW Repulsion 28.74687 vdW Attraction -13.82796 Net vdW 14.91891 Electrostatic -29.06898 RMS gradient = 4.38E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C4 #3 55 57 0 1.315 1.319 -0.004 0.008 7.227 N1 #1 H11 #15 55 36 0 1.010 1.014 -0.004 0.006 6.744 N1 #1 H21 #16 55 36 0 1.016 1.014 0.002 0.001 6.744 N2 #2 C4 #3 55 57 0 1.315 1.319 -0.004 0.008 7.227 N2 #2 H12 #17 55 36 0 1.010 1.014 -0.004 0.006 6.744 N2 #2 H22 #18 55 36 0 1.016 1.014 0.002 0.001 6.744 C4 #3 C5 #4 57 37 1 1.468 1.440 0.028 0.271 5.092 C5 #4 C6 #5 37 37 0 1.404 1.374 0.030 0.334 5.573 C5 #4 C10 #9 37 37 0 1.404 1.374 0.030 0.337 5.573 C6 #5 C7 #6 37 37 0 1.396 1.374 0.022 0.184 5.573 C6 #5 H6 #10 37 5 0 1.088 1.084 0.004 0.008 5.306 C7 #6 C8 #7 37 37 0 1.393 1.374 0.019 0.139 5.573 C7 #6 H7 #11 37 5 0 1.089 1.084 0.005 0.009 5.306 C8 #7 C9 #8 37 37 0 1.393 1.374 0.019 0.139 5.573 C8 #7 H8 #12 37 5 0 1.089 1.084 0.005 0.009 5.306 C9 #8 C10 #9 37 37 0 1.396 1.374 0.022 0.184 5.573 C9 #8 H9 #13 37 5 0 1.089 1.084 0.005 0.009 5.306 C10 #9 H10 #14 37 5 0 1.089 1.084 0.005 0.008 5.306 TOTAL BOND STRAIN ENERGY = 1.6619 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 N1 #1 H11 57 55 36 0 122.767 119.499 3.268 0.152 0.663 C4 N1 #1 H21 57 55 36 0 119.651 119.499 0.152 0.000 0.663 H11 N1 #1 H21 36 55 36 0 117.553 117.729 -0.176 0.000 0.355 C4 N2 #2 H12 57 55 36 0 122.764 119.499 3.265 0.151 0.663 C4 N2 #2 H22 57 55 36 0 119.663 119.499 0.164 0.000 0.663 H12 N2 #2 H22 36 55 36 0 117.554 117.729 -0.175 0.000 0.355 N1 C4 #3 N2 55 57 55 0 121.480 126.476 -4.996 0.484 0.855 N1 C4 #3 C5 55 57 37 1 119.263 121.379 -2.116 0.096 0.967 N2 C4 #3 C5 55 57 37 1 119.256 121.379 -2.123 0.097 0.967 C4 C5 #4 C6 57 37 37 1 120.552 120.932 -0.380 0.003 0.881 C4 C5 #4 C10 57 37 37 1 120.549 120.932 -0.383 0.003 0.881 C6 C5 #4 C10 37 37 37 0 118.899 119.977 -1.078 0.017 0.669 C5 C6 #5 C7 37 37 37 0 120.466 119.977 0.489 0.003 0.669 C5 C6 #5 H6 37 37 5 0 121.018 120.571 0.447 0.002 0.563 C7 C6 #5 H6 37 37 5 0 118.507 120.571 -2.064 0.053 0.563 C6 C7 #6 C8 37 37 37 0 120.046 119.977 0.069 0.000 0.669 C6 C7 #6 H7 37 37 5 0 120.311 120.571 -0.260 0.001 0.563 C8 C7 #6 H7 37 37 5 0 119.643 120.571 -0.928 0.011 0.563 C7 C8 #7 C9 37 37 37 0 120.082 119.977 0.105 0.000 0.669 C7 C8 #7 H8 37 37 5 0 119.963 120.571 -0.608 0.005 0.563 C9 C8 #7 H8 37 37 5 0 119.956 120.571 -0.615 0.005 0.563 C8 C9 #8 C10 37 37 37 0 120.043 119.977 0.066 0.000 0.669 C8 C9 #8 H9 37 37 5 0 119.648 120.571 -0.923 0.011 0.563 C10 C9 #8 H9 37 37 5 0 120.309 120.571 -0.262 0.001 0.563 C5 C10 #9 C9 37 37 37 0 120.465 119.977 0.488 0.003 0.669 C5 C10 #9 H10 37 37 5 0 121.017 120.571 0.446 0.002 0.563 C9 C10 #9 H10 37 37 5 0 118.509 120.571 -2.062 0.053 0.563 TOTAL ANGLE STRAIN ENERGY = 1.1554 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 N1 #1 H11 57 55 36 0 122.767 3.268 -0.004 -0.003 0.080 H11 N1 #1 C4 36 55 57 0 122.767 3.268 -0.004 -0.003 0.093 C4 N1 #1 H21 57 55 36 0 119.651 0.152 -0.004 0.000 0.080 H21 N1 #1 C4 36 55 57 0 119.651 0.152 0.002 0.000 0.093 H11 N1 #1 H21 36 55 36 0 117.553 -0.176 -0.004 0.000 0.106 H21 N1 #1 H11 36 55 36 0 117.553 -0.176 0.002 0.000 0.106 C4 N2 #2 H12 57 55 36 0 122.764 3.265 -0.004 -0.003 0.080 H12 N2 #2 C4 36 55 57 0 122.764 3.265 -0.004 -0.003 0.093 C4 N2 #2 H22 57 55 36 0 119.663 0.164 -0.004 0.000 0.080 H22 N2 #2 C4 36 55 57 0 119.663 0.164 0.002 0.000 0.093 H12 N2 #2 H22 36 55 36 0 117.554 -0.175 -0.004 0.000 0.106 H22 N2 #2 H12 36 55 36 0 117.554 -0.175 0.002 0.000 0.106 N1 C4 #3 N2 55 57 55 0 121.480 -4.996 -0.004 0.006 0.125 N2 C4 #3 N1 55 57 55 0 121.480 -4.996 -0.004 0.006 0.125 N1 C4 #3 C5 55 57 37 1 119.263 -2.116 -0.004 0.006 0.300 C5 C4 #3 N1 37 57 55 1 119.263 -2.116 0.028 -0.045 0.300 N2 C4 #3 C5 55 57 37 1 119.256 -2.123 -0.004 0.006 0.300 C5 C4 #3 N2 37 57 55 1 119.256 -2.123 0.028 -0.045 0.300 C4 C5 #4 C6 57 37 37 2 120.552 -0.380 0.028 -0.008 0.300 C6 C5 #4 C4 37 37 57 2 120.552 -0.380 0.030 -0.009 0.300 C4 C5 #4 C10 57 37 37 2 120.549 -0.383 0.028 -0.008 0.300 C10 C5 #4 C4 37 37 57 2 120.549 -0.383 0.030 -0.009 0.300 C6 C5 #4 C10 37 37 37 0 118.899 -1.078 0.030 0.033 -0.411 C10 C5 #4 C6 37 37 37 0 118.899 -1.078 0.030 0.033 -0.411 C5 C6 #5 C7 37 37 37 0 120.466 0.489 0.030 -0.015 -0.411 C7 C6 #5 C5 37 37 37 0 120.466 0.489 0.022 -0.011 -0.411 C5 C6 #5 H6 37 37 5 0 121.018 0.447 0.030 0.008 0.250 H6 C6 #5 C5 5 37 37 0 121.018 0.447 0.004 0.001 0.279 C7 C6 #5 H6 37 37 5 0 118.507 -2.064 0.022 -0.028 0.250 H6 C6 #5 C7 5 37 37 0 118.507 -2.064 0.004 -0.006 0.279 C6 C7 #6 C8 37 37 37 0 120.046 0.069 0.022 -0.002 -0.411 C8 C7 #6 C6 37 37 37 0 120.046 0.069 0.019 -0.001 -0.411 C6 C7 #6 H7 37 37 5 0 120.311 -0.260 0.022 -0.004 0.250 H7 C7 #6 C6 5 37 37 0 120.311 -0.260 0.005 -0.001 0.279 C8 C7 #6 H7 37 37 5 0 119.643 -0.928 0.019 -0.011 0.250 H7 C7 #6 C8 5 37 37 0 119.643 -0.928 0.005 -0.003 0.279 C7 C8 #7 C9 37 37 37 0 120.082 0.105 0.019 -0.002 -0.411 C9 C8 #7 C7 37 37 37 0 120.082 0.105 0.019 -0.002 -0.411 C7 C8 #7 H8 37 37 5 0 119.963 -0.608 0.019 -0.007 0.250 H8 C8 #7 C7 5 37 37 0 119.963 -0.608 0.005 -0.002 0.279 C9 C8 #7 H8 37 37 5 0 119.956 -0.615 0.019 -0.007 0.250 H8 C8 #7 C9 5 37 37 0 119.956 -0.615 0.005 -0.002 0.279 C8 C9 #8 C10 37 37 37 0 120.043 0.066 0.019 -0.001 -0.411 C10 C9 #8 C8 37 37 37 0 120.043 0.066 0.022 -0.001 -0.411 C8 C9 #8 H9 37 37 5 0 119.648 -0.923 0.019 -0.011 0.250 H9 C9 #8 C8 5 37 37 0 119.648 -0.923 0.005 -0.003 0.279 C10 C9 #8 H9 37 37 5 0 120.309 -0.262 0.022 -0.004 0.250 H9 C9 #8 C10 5 37 37 0 120.309 -0.262 0.005 -0.001 0.279 C5 C10 #9 C9 37 37 37 0 120.465 0.488 0.030 -0.015 -0.411 C9 C10 #9 C5 37 37 37 0 120.465 0.488 0.022 -0.011 -0.411 C5 C10 #9 H10 37 37 5 0 121.017 0.446 0.030 0.008 0.250 H10 C10 #9 C5 5 37 37 0 121.017 0.446 0.005 0.001 0.279 C9 C10 #9 H10 37 37 5 0 118.509 -2.062 0.022 -0.028 0.250 H10 C10 #9 C9 5 37 37 0 118.509 -2.062 0.005 -0.007 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2104 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 H11 H21 #16 57 55 36 36 -1.736 0.001 0.020 C4 N1 H21 H11 #15 57 55 36 36 1.679 0.001 0.020 H11 N1 H21 C4 #3 36 55 36 57 -1.646 0.001 0.020 C4 N2 H12 H22 #18 57 55 36 36 -1.404 0.001 0.020 C4 N2 H22 H12 #17 57 55 36 36 1.359 0.001 0.020 H12 N2 H22 C4 #3 36 55 36 57 -1.332 0.001 0.020 N1 C4 N2 C5 #4 55 57 55 37 -0.140 0.000 0.080 N1 C4 C5 N2 #2 55 57 37 55 0.137 0.000 0.080 N2 C4 C5 N1 #1 55 57 37 55 -0.137 0.000 0.080 C4 C5 C6 C10 #9 57 37 37 37 0.000 0.000 0.035 C4 C5 C10 C6 #5 57 37 37 37 0.000 0.000 0.035 C6 C5 C10 C4 #3 37 37 37 57 0.000 0.000 0.035 C5 C6 C7 H6 #10 37 37 37 5 -0.937 0.000 0.015 C5 C6 H6 C7 #6 37 37 5 37 0.942 0.000 0.015 C7 C6 H6 C5 #4 37 37 5 37 -0.919 0.000 0.015 C6 C7 C8 H7 #11 37 37 37 5 -0.227 0.000 0.015 C6 C7 H7 C8 #7 37 37 5 37 0.227 0.000 0.015 C8 C7 H7 C6 #5 37 37 5 37 -0.226 0.000 0.015 C7 C8 C9 H8 #12 37 37 37 5 0.000 0.000 0.015 C7 C8 H8 C9 #8 37 37 5 37 0.000 0.000 0.015 C9 C8 H8 C7 #6 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H9 #13 37 37 37 5 0.229 0.000 0.015 C8 C9 H9 C10 #9 37 37 5 37 -0.228 0.000 0.015 C10 C9 H9 C8 #7 37 37 5 37 0.230 0.000 0.015 C5 C10 C9 H10 #14 37 37 37 5 -0.933 0.000 0.015 C5 C10 H10 C9 #8 37 37 5 37 0.939 0.000 0.015 C9 C10 H10 C5 #4 37 37 5 37 -0.916 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0081 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C4 #3 N2 #2 H12 55 57 55 36 0 0.005 0.965 0.273 8.025 0.692 N1 C4 #3 N2 #2 H22 55 57 55 36 0 178.389 0.008 0.273 8.025 0.692 N1 C4 #3 C5 #4 C6 55 57 37 37 1 -53.644 1.167 0.000 1.800 0.000 N1 C4 #3 C5 #4 C10 55 57 37 37 1 126.346 1.168 0.000 1.800 0.000 N2 C4 #3 N1 #1 H11 55 57 55 36 0 0.092 0.965 0.273 8.025 0.692 N2 C4 #3 N1 #1 H21 55 57 55 36 0 178.095 0.011 0.273 8.025 0.692 N2 C4 #3 C5 #4 C6 55 57 37 37 1 126.199 1.172 0.000 1.800 0.000 N2 C4 #3 C5 #4 C10 55 57 37 37 1 -53.811 1.172 0.000 1.800 0.000 C4 C5 #4 C6 #5 C7 57 37 37 37 0 -179.959 0.000 0.000 7.000 0.000 C4 C5 #4 C6 #5 H6 57 37 37 5 0 -1.052 0.002 0.000 7.000 0.000 C4 C5 #4 C10 #9 C9 57 37 37 37 0 -179.950 0.000 0.000 7.000 0.000 C4 C5 #4 C10 #9 H10 57 37 37 5 0 -1.039 0.002 0.000 7.000 0.000 C5 C4 #3 N1 #1 H11 37 57 55 36 2 179.931 0.000 0.000 4.800 0.000 C5 C4 #3 N1 #1 H21 37 57 55 36 2 -2.066 0.006 0.000 4.800 0.000 C5 C4 #3 N2 #2 H12 37 57 55 36 0 -179.834 0.000 0.000 10.000 0.000 C5 C4 #3 N2 #2 H22 37 57 55 36 0 -1.450 0.006 0.000 10.000 0.000 C5 C6 #5 C7 #6 C8 37 37 37 37 0 -0.096 0.000 0.000 7.000 0.000 C5 C6 #5 C7 #6 H7 37 37 37 5 0 179.641 0.000 0.000 7.000 0.000 C5 C10 #9 C9 #8 C8 37 37 37 37 0 -0.087 0.000 0.000 7.000 0.000 C5 C10 #9 C9 #8 H9 37 37 37 5 0 179.647 0.000 0.000 7.000 0.000 C6 C5 #4 C10 #9 C9 37 37 37 37 0 0.041 0.000 0.000 7.000 0.000 C6 C5 #4 C10 #9 H10 37 37 37 5 0 178.952 0.002 0.000 7.000 0.000 C6 C7 #6 C8 #7 C9 37 37 37 37 0 0.050 0.000 0.000 7.000 0.000 C6 C7 #6 C8 #7 H8 37 37 37 5 0 -179.954 0.000 0.000 7.000 0.000 C7 C6 #5 C5 #4 C10 37 37 37 37 0 0.051 0.000 0.000 7.000 0.000 C7 C8 #7 C9 #8 C10 37 37 37 37 0 0.041 0.000 0.000 7.000 0.000 C7 C8 #7 C9 #8 H9 37 37 37 5 0 -179.695 0.000 0.000 7.000 0.000 C8 C7 #6 C6 #5 H6 37 37 37 5 0 -179.031 0.002 0.000 7.000 0.000 C8 C9 #8 C10 #9 H10 37 37 37 5 0 -179.025 0.002 0.000 7.000 0.000 C9 C8 #7 C7 #6 H7 37 37 37 5 0 -179.689 0.000 0.000 7.000 0.000 C10 C5 #4 C6 #5 H6 37 37 37 5 0 178.958 0.002 0.000 7.000 0.000 C10 C9 #8 C8 #7 H8 37 37 37 5 0 -179.955 0.000 0.000 7.000 0.000 H6 C6 #5 C7 #6 H7 5 37 37 5 0 0.707 0.001 0.000 7.000 0.000 H7 C7 #6 C8 #7 H8 5 37 37 5 0 0.307 0.000 0.000 7.000 0.000 H8 C8 #7 C9 #8 H9 5 37 37 5 0 0.309 0.000 0.000 7.000 0.000 H9 C9 #8 C10 #9 H10 5 37 37 5 0 0.710 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.6578 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -7.509 14.919 28.747 -13.828 -29.069 6.641 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #5 N1 #1 3.018 0.848 1.613 -0.765 9.185 3.975 0.064 C6 #5 N2 #2 3.520 0.007 0.290 -0.284 7.894 3.975 0.064 C7 #6 N1 #1 4.352 -0.051 0.020 -0.071 8.536 3.975 0.064 C7 #6 C4 #3 3.775 -0.048 0.162 -0.210 -7.137 4.055 0.066 C8 #7 C4 #3 4.273 -0.060 0.034 -0.094 -8.420 4.055 0.066 C8 #7 C5 #4 2.805 3.821 5.630 -1.809 0.288 4.193 0.068 C9 #8 N2 #2 4.353 -0.051 0.020 -0.071 8.534 3.975 0.064 C9 #8 C4 #3 3.776 -0.048 0.162 -0.210 -7.137 4.055 0.066 C9 #8 C6 #5 2.790 4.025 5.897 -1.872 1.973 4.193 0.068 C10 #9 N1 #1 3.521 0.006 0.289 -0.283 7.892 3.975 0.064 C10 #9 N2 #2 3.019 0.844 1.607 -0.763 9.182 3.975 0.064 C10 #9 C7 #6 2.790 4.026 5.897 -1.872 1.973 4.193 0.068 H6 #10 N1 #1 2.900 0.050 0.237 -0.188 -12.736 3.409 0.033 H6 #10 C4 #3 2.731 0.333 0.655 -0.322 9.817 3.563 0.029 H6 #10 C8 #7 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H6 #10 C9 #8 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H6 #10 C10 #9 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H7 #11 C5 #4 3.418 -0.007 0.090 -0.097 -0.237 3.793 0.025 H7 #11 C9 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H7 #11 C10 #9 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H7 #11 H6 #10 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 H8 #12 C5 #4 3.894 -0.024 0.018 -0.041 -0.278 3.793 0.025 H8 #12 C6 #5 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #12 C10 #9 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #12 H7 #11 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 H9 #13 C5 #4 3.418 -0.007 0.090 -0.097 -0.237 3.793 0.025 H9 #13 C6 #5 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H9 #13 C7 #6 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H9 #13 H8 #12 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 H10 #14 N2 #2 2.902 0.049 0.236 -0.187 -12.728 3.409 0.033 H10 #14 C4 #3 2.731 0.333 0.655 -0.322 9.817 3.563 0.029 H10 #14 C6 #5 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H10 #14 C7 #6 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H10 #14 C8 #7 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H10 #14 H9 #13 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 H11 #15 N2 #2 2.563 0.154 0.426 -0.272 -32.354 3.146 0.036 H11 #15 C5 #4 3.345 -0.031 0.039 -0.070 -0.726 3.403 0.031 H21 #16 N2 #2 3.207 -0.035 0.028 -0.063 -25.956 3.146 0.036 H21 #16 C5 #4 2.566 0.454 0.843 -0.389 -0.942 3.403 0.031 H21 #16 C6 #5 2.827 0.089 0.298 -0.209 -7.790 3.403 0.031 H21 #16 C10 #9 3.695 -0.026 0.011 -0.037 -5.986 3.403 0.031 H21 #16 H6 #10 2.632 -0.018 0.045 -0.062 8.359 2.792 0.021 H12 #17 N1 #1 2.563 0.154 0.426 -0.272 -32.355 3.146 0.036 H12 #17 C5 #4 3.345 -0.031 0.039 -0.070 -0.726 3.403 0.031 H12 #17 H11 #15 2.418 -0.014 0.057 -0.072 27.244 2.614 0.022 H22 #18 N1 #1 3.208 -0.035 0.028 -0.063 -25.954 3.146 0.036 H22 #18 C5 #4 2.566 0.454 0.843 -0.389 -0.942 3.403 0.031 H22 #18 C6 #5 3.696 -0.026 0.011 -0.036 -5.984 3.403 0.031 H22 #18 C10 #9 2.826 0.090 0.299 -0.210 -7.794 3.403 0.031 H22 #18 H10 #14 2.629 -0.017 0.045 -0.063 8.367 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-NITRO-6,7,8,9-TETRAHYDRONAPHTHO(1,2-B)FURAN (MUTAGENIC AG 981051414 New Structure Name/Conformational Index: FOYNUC RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 3 has 2 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR C2 #2 C5A C3 #3 C5B C4 #4 CB C5 #5 CB C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR C10 #10 CB C11 #11 CB C12 #12 C5B C13 #13 C5A N21 #14 NO2 O22 #15 O2N O23 #16 O2N H13 #17 HC H14 #18 HC H15 #19 HC H16 #20 HC H26 #21 HC H17 #22 HC H27 #23 HC H18 #24 HC H28 #25 HC H19 #26 HC H29 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 C2 #2 63 C3 #3 64 C4 #4 37 C5 #5 37 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 C10 #10 37 C11 #11 37 C12 #12 64 C13 #13 63 N21 #14 45 O22 #15 32 O23 #16 32 H13 #17 5 H14 #18 5 H15 #19 5 H16 #20 5 H26 #21 5 H17 #22 5 H27 #23 5 H18 #24 5 H28 #25 5 H19 #26 5 H29 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 N21 #14 0.000 O22 #15 0.000 O23 #16 0.000 H13 #17 0.000 H14 #18 0.000 H15 #19 0.000 H16 #20 0.000 H26 #21 0.000 H17 #22 0.000 H27 #23 0.000 H18 #24 0.000 H28 #25 0.000 H19 #26 0.000 H29 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.280 C2 #2 0.220 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 0.143 C7 #7 0.000 C8 #8 0.000 C9 #9 0.143 C10 #10 -0.143 C11 #11 -0.143 C12 #12 0.000 C13 #13 0.140 N21 #14 0.960 O22 #15 -0.520 O23 #16 -0.520 H13 #17 0.150 H14 #18 0.150 H15 #19 0.150 H16 #20 0.000 H26 #21 0.000 H17 #22 0.000 H27 #23 0.000 H18 #24 0.000 H28 #25 0.000 H19 #26 0.000 H29 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 53.98093 Bond Stretching 2.82418 Angle Bending 5.76711 Out-of-Plane Bending 0.02878 Stretch-Bend -0.36768 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -6.05721 Total Torsion -6.05721 Nonbonded vdW Repulsion 50.13373 vdW Attraction -26.97341 Net vdW 23.16032 Electrostatic 28.62543 RMS gradient = 3.50E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #2 59 63 0 1.358 1.360 -0.002 0.002 5.787 O1 #1 C13 #13 59 63 0 1.367 1.360 0.007 0.019 5.787 C2 #2 C3 #3 63 64 0 1.374 1.377 -0.003 0.005 7.118 C2 #2 N21 #14 63 45 0 1.428 1.411 0.017 0.097 5.119 C3 #3 C12 #12 64 64 0 1.421 1.418 0.003 0.003 4.313 C3 #3 H13 #17 64 5 0 1.081 1.080 0.001 0.000 5.506 C4 #4 C5 #5 37 37 0 1.401 1.374 0.027 0.279 5.573 C4 #4 C12 #12 37 64 0 1.403 1.379 0.024 0.243 6.161 C4 #4 H14 #18 37 5 0 1.086 1.084 0.002 0.002 5.306 C5 #5 C11 #11 37 37 0 1.406 1.374 0.032 0.381 5.573 C5 #5 H15 #19 37 5 0 1.089 1.084 0.005 0.011 5.306 C6 #6 C7 #7 1 1 0 1.528 1.508 0.020 0.116 4.258 C6 #6 C11 #11 1 37 0 1.513 1.486 0.027 0.249 4.957 C6 #6 H16 #20 1 5 0 1.097 1.093 0.004 0.004 4.766 C6 #6 H26 #21 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #7 C8 #8 1 1 0 1.524 1.508 0.016 0.072 4.258 C7 #7 H17 #22 1 5 0 1.098 1.093 0.005 0.007 4.766 C7 #7 H27 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #8 C9 #9 1 1 0 1.527 1.508 0.019 0.103 4.258 C8 #8 H18 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #8 H28 #25 1 5 0 1.097 1.093 0.004 0.007 4.766 C9 #9 C10 #10 1 37 0 1.504 1.486 0.018 0.112 4.957 C9 #9 H19 #26 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #9 H29 #27 1 5 0 1.097 1.093 0.004 0.006 4.766 C10 #10 C11 #11 37 37 0 1.414 1.374 0.040 0.580 5.573 C10 #10 C13 #13 37 63 0 1.401 1.372 0.029 0.344 6.095 C12 #12 C13 #13 64 63 0 1.393 1.377 0.016 0.133 7.118 N21 #14 O22 #15 45 32 0 1.239 1.233 0.006 0.023 9.420 N21 #14 O23 #16 45 32 0 1.237 1.233 0.004 0.012 9.420 TOTAL BOND STRAIN ENERGY = 2.8242 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 C13 63 59 63 0 106.161 106.313 -0.152 0.001 1.273 O1 C2 #2 C3 59 63 64 0 111.968 110.108 1.860 0.077 1.035 O1 C2 #2 N21 59 63 45 0 116.481 108.824 7.657 1.785 1.467 C3 C2 #2 N21 64 63 45 0 131.552 122.725 8.827 1.507 0.940 C2 C3 #3 C12 63 64 64 0 105.430 108.239 -2.809 0.153 0.866 C2 C3 #3 H13 63 64 5 0 126.584 126.170 0.414 0.002 0.501 C12 C3 #3 H13 64 64 5 0 127.986 127.405 0.581 0.004 0.546 C5 C4 #4 C12 37 37 64 0 118.598 112.567 6.031 0.323 0.423 C5 C4 #4 H14 37 37 5 0 120.271 120.571 -0.300 0.001 0.563 C12 C4 #4 H14 64 37 5 0 121.131 121.446 -0.315 0.001 0.523 C4 C5 #5 C11 37 37 37 0 121.654 119.977 1.677 0.041 0.669 C4 C5 #5 H15 37 37 5 0 118.607 120.571 -1.964 0.048 0.563 C11 C5 #5 H15 37 37 5 0 119.739 120.571 -0.832 0.009 0.563 C7 C6 #6 C11 1 1 37 0 113.480 108.617 4.863 0.379 0.756 C7 C6 #6 H16 1 1 5 0 108.675 110.549 -1.874 0.050 0.636 C7 C6 #6 H26 1 1 5 0 109.219 110.549 -1.330 0.025 0.636 C11 C6 #6 H16 37 1 5 0 109.813 109.491 0.322 0.001 0.627 C11 C6 #6 H26 37 1 5 0 107.894 109.491 -1.597 0.035 0.627 H16 C6 #6 H26 5 1 5 0 107.597 108.836 -1.239 0.018 0.516 C6 C7 #7 C8 1 1 1 0 110.564 109.608 0.956 0.017 0.851 C6 C7 #7 H17 1 1 5 0 109.876 110.549 -0.673 0.006 0.636 C6 C7 #7 H27 1 1 5 0 109.585 110.549 -0.964 0.013 0.636 C8 C7 #7 H17 1 1 5 0 109.531 110.549 -1.018 0.015 0.636 C8 C7 #7 H27 1 1 5 0 110.187 110.549 -0.362 0.002 0.636 H17 C7 #7 H27 5 1 5 0 107.031 108.836 -1.805 0.037 0.516 C7 C8 #8 C9 1 1 1 0 110.342 109.608 0.734 0.010 0.851 C7 C8 #8 H18 1 1 5 0 110.186 110.549 -0.363 0.002 0.636 C7 C8 #8 H28 1 1 5 0 109.580 110.549 -0.969 0.013 0.636 C9 C8 #8 H18 1 1 5 0 109.621 110.549 -0.928 0.012 0.636 C9 C8 #8 H28 1 1 5 0 109.972 110.549 -0.577 0.005 0.636 H18 C8 #8 H28 5 1 5 0 107.083 108.836 -1.753 0.035 0.516 C8 C9 #9 C10 1 1 37 0 113.073 108.617 4.456 0.319 0.756 C8 C9 #9 H19 1 1 5 0 109.019 110.549 -1.530 0.033 0.636 C8 C9 #9 H29 1 1 5 0 109.277 110.549 -1.272 0.023 0.636 C10 C9 #9 H19 37 1 5 0 109.979 109.491 0.488 0.003 0.627 C10 C9 #9 H29 37 1 5 0 107.948 109.491 -1.543 0.033 0.627 H19 C9 #9 H29 5 1 5 0 107.382 108.836 -1.454 0.024 0.516 C9 C10 #10 C11 1 37 37 0 122.101 120.419 1.682 0.049 0.803 C9 C10 #10 C13 1 37 63 0 122.171 123.024 -0.853 0.013 0.837 C11 C10 #10 C13 37 37 63 0 115.677 111.243 4.434 0.200 0.478 C5 C11 #11 C6 37 37 1 0 118.491 120.419 -1.928 0.066 0.803 C5 C11 #11 C10 37 37 37 0 120.740 119.977 0.763 0.008 0.669 C6 C11 #11 C10 1 37 37 0 120.704 120.419 0.285 0.001 0.803 C3 C12 #12 C4 64 64 37 0 135.124 136.087 -0.963 0.017 0.854 C3 C12 #12 C13 64 64 63 0 106.313 108.239 -1.926 0.071 0.866 C4 C12 #12 C13 37 64 63 0 118.563 117.966 0.597 0.007 0.906 O1 C13 #13 C10 59 63 37 0 125.120 124.836 0.284 0.002 1.041 O1 C13 #13 C12 59 63 64 0 110.129 110.108 0.021 0.000 1.035 C10 C13 #13 C12 37 63 64 0 124.751 122.881 1.870 0.051 0.679 C2 N21 #14 O22 63 45 32 0 116.152 116.765 -0.613 0.011 1.335 C2 N21 #14 O23 63 45 32 0 118.034 116.765 1.269 0.047 1.335 O22 N21 #14 O23 32 45 32 0 125.814 128.036 -2.222 0.161 1.467 TOTAL ANGLE STRAIN ENERGY = 5.7671 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 C13 63 59 63 0 106.161 -0.152 -0.002 0.000 0.497 C13 O1 #1 C2 63 59 63 0 106.161 -0.152 0.007 -0.001 0.497 O1 C2 #2 C3 59 63 64 0 111.968 1.860 -0.002 -0.009 0.852 C3 C2 #2 O1 64 63 59 0 111.968 1.860 -0.003 -0.005 0.332 O1 C2 #2 N21 59 63 45 0 116.481 7.657 -0.002 -0.012 0.300 N21 C2 #2 O1 45 63 59 0 116.481 7.657 0.017 0.095 0.300 C3 C2 #2 N21 64 63 45 0 131.552 8.827 -0.003 -0.020 0.300 N21 C2 #2 C3 45 63 64 0 131.552 8.827 0.017 0.110 0.300 C2 C3 #3 C12 63 64 64 0 105.430 -2.809 -0.003 0.004 0.206 C12 C3 #3 C2 64 64 63 0 105.430 -2.809 0.003 -0.001 0.030 C2 C3 #3 H13 63 64 5 0 126.584 0.414 -0.003 -0.001 0.345 H13 C3 #3 C2 5 64 63 0 126.584 0.414 0.001 0.000 0.086 C12 C3 #3 H13 64 64 5 0 127.986 0.581 0.003 0.002 0.369 H13 C3 #3 C12 5 64 64 0 127.986 0.581 0.001 0.000 0.085 C5 C4 #4 C12 37 37 64 0 118.598 6.031 0.027 -0.094 -0.229 C12 C4 #4 C5 64 37 37 0 118.598 6.031 0.024 -0.083 -0.229 C5 C4 #4 H14 37 37 5 0 120.271 -0.300 0.027 -0.005 0.250 H14 C4 #4 C5 5 37 37 0 120.271 -0.300 0.002 0.000 0.279 C12 C4 #4 H14 64 37 5 0 121.131 -0.315 0.024 -0.007 0.364 H14 C4 #4 C12 5 37 64 0 121.131 -0.315 0.002 0.000 0.167 C4 C5 #5 C11 37 37 37 0 121.654 1.677 0.027 -0.047 -0.411 C11 C5 #5 C4 37 37 37 0 121.654 1.677 0.032 -0.055 -0.411 C4 C5 #5 H15 37 37 5 0 118.607 -1.964 0.027 -0.033 0.250 H15 C5 #5 C4 5 37 37 0 118.607 -1.964 0.005 -0.007 0.279 C11 C5 #5 H15 37 37 5 0 119.739 -0.832 0.032 -0.017 0.250 H15 C5 #5 C11 5 37 37 0 119.739 -0.832 0.005 -0.003 0.279 C7 C6 #6 C11 1 1 37 0 113.480 4.863 0.020 0.037 0.152 C11 C6 #6 C7 37 1 1 0 113.480 4.863 0.027 0.086 0.260 C7 C6 #6 H16 1 1 5 0 108.675 -1.874 0.020 -0.021 0.227 H16 C6 #6 C7 5 1 1 0 108.675 -1.874 0.004 -0.001 0.070 C7 C6 #6 H26 1 1 5 0 109.219 -1.330 0.020 -0.015 0.227 H26 C6 #6 C7 5 1 1 0 109.219 -1.330 0.004 -0.001 0.070 C11 C6 #6 H16 37 1 5 0 109.813 0.322 0.027 0.006 0.287 H16 C6 #6 C11 5 1 37 0 109.813 0.322 0.004 0.000 0.074 C11 C6 #6 H26 37 1 5 0 107.894 -1.597 0.027 -0.031 0.287 H26 C6 #6 C11 5 1 37 0 107.894 -1.597 0.004 -0.001 0.074 H16 C6 #6 H26 5 1 5 0 107.597 -1.239 0.004 -0.001 0.115 H26 C6 #6 H16 5 1 5 0 107.597 -1.239 0.004 -0.002 0.115 C6 C7 #7 C8 1 1 1 0 110.564 0.956 0.020 0.010 0.206 C8 C7 #7 C6 1 1 1 0 110.564 0.956 0.016 0.008 0.206 C6 C7 #7 H17 1 1 5 0 109.876 -0.673 0.020 -0.008 0.227 H17 C7 #7 C6 5 1 1 0 109.876 -0.673 0.005 -0.001 0.070 C6 C7 #7 H27 1 1 5 0 109.585 -0.964 0.020 -0.011 0.227 H27 C7 #7 C6 5 1 1 0 109.585 -0.964 0.003 0.000 0.070 C8 C7 #7 H17 1 1 5 0 109.531 -1.018 0.016 -0.009 0.227 H17 C7 #7 C8 5 1 1 0 109.531 -1.018 0.005 -0.001 0.070 C8 C7 #7 H27 1 1 5 0 110.187 -0.362 0.016 -0.003 0.227 H27 C7 #7 C8 5 1 1 0 110.187 -0.362 0.003 0.000 0.070 H17 C7 #7 H27 5 1 5 0 107.031 -1.805 0.005 -0.002 0.115 H27 C7 #7 H17 5 1 5 0 107.031 -1.805 0.003 -0.001 0.115 C7 C8 #8 C9 1 1 1 0 110.342 0.734 0.016 0.006 0.206 C9 C8 #8 C7 1 1 1 0 110.342 0.734 0.019 0.007 0.206 C7 C8 #8 H18 1 1 5 0 110.186 -0.363 0.016 -0.003 0.227 H18 C8 #8 C7 5 1 1 0 110.186 -0.363 0.003 0.000 0.070 C7 C8 #8 H28 1 1 5 0 109.580 -0.969 0.016 -0.009 0.227 H28 C8 #8 C7 5 1 1 0 109.580 -0.969 0.004 -0.001 0.070 C9 C8 #8 H18 1 1 5 0 109.621 -0.928 0.019 -0.010 0.227 H18 C8 #8 C9 5 1 1 0 109.621 -0.928 0.003 0.000 0.070 C9 C8 #8 H28 1 1 5 0 109.972 -0.577 0.019 -0.006 0.227 H28 C8 #8 C9 5 1 1 0 109.972 -0.577 0.004 0.000 0.070 H18 C8 #8 H28 5 1 5 0 107.083 -1.753 0.003 -0.001 0.115 H28 C8 #8 H18 5 1 5 0 107.083 -1.753 0.004 -0.002 0.115 C8 C9 #9 C10 1 1 37 0 113.073 4.456 0.019 0.032 0.152 C10 C9 #9 C8 37 1 1 0 113.073 4.456 0.018 0.052 0.260 C8 C9 #9 H19 1 1 5 0 109.019 -1.530 0.019 -0.016 0.227 H19 C9 #9 C8 5 1 1 0 109.019 -1.530 0.003 -0.001 0.070 C8 C9 #9 H29 1 1 5 0 109.277 -1.272 0.019 -0.014 0.227 H29 C9 #9 C8 5 1 1 0 109.277 -1.272 0.004 -0.001 0.070 C10 C9 #9 H19 37 1 5 0 109.979 0.488 0.018 0.006 0.287 H19 C9 #9 C10 5 1 37 0 109.979 0.488 0.003 0.000 0.074 C10 C9 #9 H29 37 1 5 0 107.948 -1.543 0.018 -0.020 0.287 H29 C9 #9 C10 5 1 37 0 107.948 -1.543 0.004 -0.001 0.074 H19 C9 #9 H29 5 1 5 0 107.382 -1.454 0.003 -0.001 0.115 H29 C9 #9 H19 5 1 5 0 107.382 -1.454 0.004 -0.002 0.115 C9 C10 #10 C11 1 37 37 0 122.101 1.682 0.018 0.037 0.485 C11 C10 #10 C9 37 37 1 0 122.101 1.682 0.040 0.052 0.311 C9 C10 #10 C13 1 37 63 0 122.171 -0.853 0.018 -0.012 0.300 C13 C10 #10 C9 63 37 1 0 122.171 -0.853 0.029 -0.019 0.300 C11 C10 #10 C13 37 37 63 0 115.677 4.434 0.040 -0.076 -0.173 C13 C10 #10 C11 63 37 37 0 115.677 4.434 0.029 -0.069 -0.215 C5 C11 #11 C6 37 37 1 0 118.491 -1.928 0.032 -0.048 0.311 C6 C11 #11 C5 1 37 37 0 118.491 -1.928 0.027 -0.064 0.485 C5 C11 #11 C10 37 37 37 0 120.740 0.763 0.032 -0.025 -0.411 C10 C11 #11 C5 37 37 37 0 120.740 0.763 0.040 -0.031 -0.411 C6 C11 #11 C10 1 37 37 0 120.704 0.285 0.027 0.009 0.485 C10 C11 #11 C6 37 37 1 0 120.704 0.285 0.040 0.009 0.311 C3 C12 #12 C4 64 64 37 0 135.124 -0.963 0.003 -0.003 0.377 C4 C12 #12 C3 37 64 64 0 135.124 -0.963 0.024 -0.016 0.277 C3 C12 #12 C13 64 64 63 0 106.313 -1.926 0.003 0.000 0.030 C13 C12 #12 C3 63 64 64 0 106.313 -1.926 0.016 -0.016 0.206 C4 C12 #12 C13 37 64 63 0 118.563 0.597 0.024 0.002 0.059 C13 C12 #12 C4 63 64 37 0 118.563 0.597 0.016 0.007 0.299 O1 C13 #13 C10 59 63 37 0 125.120 0.284 0.007 0.001 0.300 C10 C13 #13 O1 37 63 59 0 125.120 0.284 0.029 0.006 0.300 O1 C13 #13 C12 59 63 64 0 110.129 0.021 0.007 0.000 0.852 C12 C13 #13 O1 64 63 59 0 110.129 0.021 0.016 0.000 0.332 C10 C13 #13 C12 37 63 64 0 124.751 1.870 0.029 -0.006 -0.045 C12 C13 #13 C10 64 63 37 0 124.751 1.870 0.016 0.038 0.497 C2 N21 #14 O22 63 45 32 0 116.152 -0.613 0.017 -0.008 0.300 O22 N21 #14 C2 32 45 63 0 116.152 -0.613 0.006 -0.003 0.300 C2 N21 #14 O23 63 45 32 0 118.034 1.269 0.017 0.016 0.300 O23 N21 #14 C2 32 45 63 0 118.034 1.269 0.004 0.004 0.300 O22 N21 #14 O23 32 45 32 0 125.814 -2.222 0.006 -0.010 0.300 O23 N21 #14 O22 32 45 32 0 125.814 -2.222 0.004 -0.007 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3677 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C2 C3 N21 #14 59 63 64 45 0.000 0.000 0.050 O1 C2 N21 C3 #3 59 63 45 64 0.000 0.000 0.050 C3 C2 N21 O1 #1 64 63 45 59 0.000 0.000 0.050 C2 C3 C12 H13 #17 63 64 64 5 -0.084 0.000 0.006 C2 C3 H13 C12 #12 63 64 5 64 0.101 0.000 0.006 C12 C3 H13 C2 #2 64 64 5 63 -0.103 0.000 0.006 C5 C4 C12 H14 #18 37 37 64 5 0.000 0.000 0.012 C5 C4 H14 C12 #12 37 37 5 64 0.000 0.000 0.012 C12 C4 H14 C5 #5 64 37 5 37 0.000 0.000 0.012 C4 C5 C11 H15 #19 37 37 37 5 0.000 0.000 0.015 C4 C5 H15 C11 #11 37 37 5 37 0.000 0.000 0.015 C11 C5 H15 C4 #4 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 C13 #13 1 37 37 63 -2.299 0.004 0.035 C9 C10 C13 C11 #11 1 37 63 37 2.301 0.004 0.035 C11 C10 C13 C9 #9 37 37 63 1 -2.161 0.004 0.035 C5 C11 C6 C10 #10 37 37 1 37 -2.510 0.006 0.040 C5 C11 C10 C6 #6 37 37 37 1 2.567 0.006 0.040 C6 C11 C10 C5 #5 1 37 37 37 -2.566 0.006 0.040 C3 C12 C4 C13 #13 64 64 37 63 0.000 0.000 -0.011 C3 C12 C13 C4 #4 64 64 63 37 0.000 0.000 -0.011 C4 C12 C13 C3 #3 37 64 63 64 0.000 0.000 -0.011 O1 C13 C10 C12 #12 59 63 37 64 0.000 0.000 0.050 O1 C13 C12 C10 #10 59 63 64 37 0.000 0.000 0.050 C10 C13 C12 O1 #1 37 63 64 59 0.000 0.000 0.050 C2 N21 O22 O23 #16 63 45 32 32 0.000 0.000 0.150 C2 N21 O23 O22 #15 63 45 32 32 0.000 0.000 0.150 O22 N21 O23 C2 #2 32 45 32 63 0.000 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0288 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #2 C3 #3 C12 59 63 64 64 0 0.060 0.000 0.000 7.000 0.000 O1 C2 #2 C3 #3 H13 59 63 64 5 0 179.955 0.000 0.000 7.000 0.000 O1 C2 #2 N21 #14 O22 59 63 45 32 0 -179.999 0.000 0.000 1.800 0.000 O1 C2 #2 N21 #14 O23 59 63 45 32 0 0.002 0.000 0.000 1.800 0.000 O1 C13 #13 C10 #10 C9 59 63 37 1 0 1.425 0.004 0.000 7.000 0.000 O1 C13 #13 C10 #10 C11 59 63 37 37 0 178.872 0.003 0.000 7.000 0.000 O1 C13 #13 C12 #12 C3 59 63 64 64 0 0.201 0.000 0.000 7.000 0.000 O1 C13 #13 C12 #12 C4 59 63 64 37 0 -179.804 0.000 0.000 7.000 0.000 C2 O1 #1 C13 #13 C10 63 59 63 37 0 179.877 0.000 0.000 7.000 0.000 C2 O1 #1 C13 #13 C12 63 59 63 64 0 -0.164 0.000 0.000 7.000 0.000 C2 C3 #3 C12 #12 C4 63 64 64 37 0 179.851 0.000 0.000 7.000 0.000 C2 C3 #3 C12 #12 C13 63 64 64 63 0 -0.155 0.000 0.000 7.000 0.000 C3 C2 #2 O1 #1 C13 64 63 59 63 0 0.062 0.000 0.000 7.000 0.000 C3 C2 #2 N21 #14 O22 64 63 45 32 0 -0.013 0.000 0.000 1.800 0.000 C3 C2 #2 N21 #14 O23 64 63 45 32 0 179.988 0.000 0.000 1.800 0.000 C3 C12 #12 C4 #4 C5 64 64 37 37 0 -179.715 0.000 0.000 7.000 0.000 C3 C12 #12 C4 #4 H14 64 64 37 5 0 0.274 0.000 0.000 7.000 0.000 C3 C12 #12 C13 #13 C10 64 64 63 37 0 -179.840 0.000 0.000 7.000 0.000 C4 C5 #5 C11 #11 C6 37 37 37 1 0 -178.314 0.006 0.000 7.000 0.000 C4 C5 #5 C11 #11 C10 37 37 37 37 0 -1.235 0.003 0.000 7.000 0.000 C4 C12 #12 C3 #3 H13 37 64 64 5 0 -0.042 0.000 0.000 7.000 0.000 C4 C12 #12 C13 #13 C10 37 64 63 37 0 0.155 0.000 0.000 7.000 0.000 C5 C4 #4 C12 #12 C13 37 37 64 63 0 0.291 0.000 0.000 7.000 0.000 C5 C11 #11 C6 #6 C7 37 37 1 1 0 -164.816 0.031 0.000 0.449 0.000 C5 C11 #11 C6 #6 H16 37 37 1 5 0 -42.974 -0.122 0.000 -0.420 0.391 C5 C11 #11 C6 #6 H26 37 37 1 5 0 74.026 -0.338 0.000 -0.420 0.391 C5 C11 #11 C10 #10 C9 37 37 37 1 0 179.030 0.002 0.000 7.000 0.000 C5 C11 #11 C10 #10 C13 37 37 37 63 0 1.581 0.005 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 1 1 1 1 0 62.563 0.613 0.103 0.681 0.332 C6 C7 #7 C8 #8 H18 1 1 1 5 0 -176.247 0.001 0.639 -0.630 0.264 C6 C7 #7 C8 #8 H28 1 1 1 5 0 -58.668 0.026 0.639 -0.630 0.264 C6 C11 #11 C5 #5 H15 1 37 37 5 0 1.646 0.006 0.000 7.000 0.000 C6 C11 #11 C10 #10 C9 1 37 37 1 0 -3.955 0.033 0.000 7.000 0.000 C6 C11 #11 C10 #10 C13 1 37 37 63 0 178.596 0.004 0.000 7.000 0.000 C7 C6 #6 C11 #11 C10 1 1 37 37 0 18.104 0.043 0.000 0.449 0.000 C7 C8 #8 C9 #9 C10 1 1 1 37 0 -47.603 0.031 0.000 0.000 0.300 C7 C8 #8 C9 #9 H19 1 1 1 5 0 -170.263 0.003 0.639 -0.630 0.264 C7 C8 #8 C9 #9 H29 1 1 1 5 0 72.651 -0.131 0.639 -0.630 0.264 C8 C7 #7 C6 #6 C11 1 1 1 37 0 -46.992 0.033 0.000 0.000 0.300 C8 C7 #7 C6 #6 H16 1 1 1 5 0 -169.466 0.004 0.639 -0.630 0.264 C8 C7 #7 C6 #6 H26 1 1 1 5 0 73.418 -0.137 0.639 -0.630 0.264 C8 C9 #9 C10 #10 C11 1 1 37 37 0 18.932 0.047 0.000 0.449 0.000 C8 C9 #9 C10 #10 C13 1 1 37 63 0 -163.785 0.034 0.000 0.000 0.200 C9 C8 #8 C7 #7 H17 1 1 1 5 0 -58.660 0.026 0.639 -0.630 0.264 C9 C8 #8 C7 #7 H27 1 1 1 5 0 -176.146 0.001 0.639 -0.630 0.264 C9 C10 #10 C13 #13 C12 1 37 63 64 0 -178.528 0.005 0.000 7.000 0.000 C10 C9 #9 C8 #8 H18 37 1 1 5 0 -169.127 0.031 0.000 0.000 0.389 C10 C9 #9 C8 #8 H28 37 1 1 5 0 73.396 0.046 0.000 0.000 0.389 C10 C11 #11 C5 #5 H15 37 37 37 5 0 178.726 0.003 0.000 7.000 0.000 C10 C11 #11 C6 #6 H16 37 37 1 5 0 139.945 0.120 0.000 -0.420 0.391 C10 C11 #11 C6 #6 H26 37 37 1 5 0 -103.054 -0.080 0.000 -0.420 0.391 C11 C5 #5 C4 #4 C12 37 37 37 64 0 0.245 0.000 0.000 7.000 0.000 C11 C5 #5 C4 #4 H14 37 37 37 5 0 -179.744 0.000 0.000 7.000 0.000 C11 C6 #6 C7 #7 H17 37 1 1 5 0 74.026 0.050 0.000 0.000 0.389 C11 C6 #6 C7 #7 H27 37 1 1 5 0 -168.639 0.033 0.000 0.000 0.389 C11 C10 #10 C9 #9 H19 37 37 1 5 0 141.057 0.118 0.000 -0.420 0.391 C11 C10 #10 C9 #9 H29 37 37 1 5 0 -102.078 -0.091 0.000 -0.420 0.391 C11 C10 #10 C13 #13 C12 37 37 63 64 0 -1.081 0.002 0.000 7.000 0.000 C12 C3 #3 C2 #2 N21 64 64 63 45 0 -179.927 0.000 0.000 7.000 0.000 C12 C4 #4 C5 #5 H15 64 37 37 5 0 -179.716 0.000 0.000 7.000 0.000 C13 O1 #1 C2 #2 N21 63 59 63 45 0 -179.949 0.000 0.000 7.000 0.000 C13 C10 #10 C9 #9 H19 63 37 1 5 0 -41.659 0.043 0.000 0.000 0.200 C13 C10 #10 C9 #9 H29 63 37 1 5 0 75.206 0.030 0.000 0.000 0.200 C13 C12 #12 C3 #3 H13 63 64 64 5 0 179.952 0.000 0.000 7.000 0.000 C13 C12 #12 C4 #4 H14 63 64 37 5 0 -179.720 0.000 0.000 7.000 0.000 N21 C2 #2 C3 #3 H13 45 63 64 5 0 -0.032 0.000 0.000 7.000 0.000 H14 C4 #4 C5 #5 H15 5 37 37 5 0 0.295 0.000 0.000 7.000 0.000 H16 C6 #6 C7 #7 H17 5 1 1 5 0 -48.447 -0.512 0.284 -1.386 0.314 H16 C6 #6 C7 #7 H27 5 1 1 5 0 68.887 -0.996 0.284 -1.386 0.314 H26 C6 #6 C7 #7 H17 5 1 1 5 0 -165.563 -0.039 0.284 -1.386 0.314 H26 C6 #6 C7 #7 H27 5 1 1 5 0 -48.228 -0.505 0.284 -1.386 0.314 H17 C7 #7 C8 #8 H18 5 1 1 5 0 62.530 -0.882 0.284 -1.386 0.314 H17 C7 #7 C8 #8 H28 5 1 1 5 0 -179.891 0.000 0.284 -1.386 0.314 H27 C7 #7 C8 #8 H18 5 1 1 5 0 -54.956 -0.700 0.284 -1.386 0.314 H27 C7 #7 C8 #8 H28 5 1 1 5 0 62.622 -0.884 0.284 -1.386 0.314 H18 C8 #8 C9 #9 H19 5 1 1 5 0 68.212 -0.986 0.284 -1.386 0.314 H18 C8 #8 C9 #9 H29 5 1 1 5 0 -48.873 -0.525 0.284 -1.386 0.314 H28 C8 #8 C9 #9 H19 5 1 1 5 0 -49.265 -0.537 0.284 -1.386 0.314 H28 C8 #8 C9 #9 H29 5 1 1 5 0 -166.350 -0.035 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -6.0572 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 51.786 23.160 50.134 -26.973 28.625 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 O1 #1 3.571 -0.029 0.193 -0.222 2.889 3.916 0.061 C4 #4 C2 #2 3.618 0.062 0.416 -0.354 -2.241 4.193 0.068 C5 #5 O1 #1 4.097 -0.057 0.034 -0.091 3.363 3.916 0.061 C5 #5 C2 #2 4.548 -0.056 0.024 -0.080 -2.384 4.193 0.068 C5 #5 C3 #3 3.805 -0.027 0.228 -0.255 1.454 4.193 0.068 C6 #6 C4 #4 3.815 -0.052 0.152 -0.204 -1.387 4.075 0.067 C7 #7 C5 #5 3.825 -0.053 0.148 -0.201 0.000 4.075 0.067 C8 #8 C5 #5 4.288 -0.061 0.034 -0.095 0.000 4.075 0.067 C9 #9 O1 #1 2.992 0.408 0.981 -0.573 -3.289 3.747 0.067 C9 #9 C2 #2 4.314 -0.060 0.032 -0.092 2.402 4.075 0.067 C9 #9 C4 #4 4.367 -0.057 0.027 -0.084 -1.618 4.075 0.067 C9 #9 C5 #5 3.841 -0.055 0.140 -0.196 -1.378 4.075 0.067 C9 #9 C6 #6 2.987 0.908 1.720 -0.812 1.689 3.938 0.068 C10 #10 C2 #2 3.537 0.132 0.542 -0.410 -2.192 4.193 0.068 C10 #10 C3 #3 3.611 0.068 0.426 -0.359 1.464 4.193 0.068 C10 #10 C4 #4 2.864 3.106 4.693 -1.586 1.840 4.193 0.068 C10 #10 C7 #7 2.879 2.125 3.379 -1.255 0.000 4.075 0.067 C11 #11 O1 #1 3.682 -0.050 0.132 -0.182 2.681 3.916 0.061 C11 #11 C2 #2 4.526 -0.057 0.025 -0.082 -2.291 4.193 0.068 C11 #11 C3 #3 4.196 -0.068 0.067 -0.135 1.683 4.193 0.068 C11 #11 C8 #8 2.893 2.017 3.235 -1.218 0.000 4.075 0.067 C12 #12 C6 #6 4.322 -0.059 0.031 -0.090 0.000 4.075 0.067 C12 #12 C9 #9 3.850 -0.056 0.136 -0.193 0.000 4.075 0.067 C12 #12 C11 #11 2.811 3.748 5.535 -1.787 0.000 4.193 0.068 C13 #13 C5 #5 2.740 4.783 6.883 -2.100 -1.875 4.193 0.068 C13 #13 C6 #6 3.791 -0.048 0.165 -0.213 1.303 4.075 0.067 C13 #13 C7 #7 4.271 -0.062 0.036 -0.098 0.000 4.075 0.067 C13 #13 C8 #8 3.833 -0.054 0.144 -0.199 0.000 4.075 0.067 N21 #14 C12 #12 3.637 0.010 0.320 -0.309 0.000 4.115 0.069 N21 #14 C13 #13 3.514 0.093 0.479 -0.387 9.391 4.115 0.069 O22 #15 O1 #1 3.474 -0.074 0.103 -0.178 10.290 3.559 0.076 O22 #15 C3 #3 2.886 1.416 2.403 -0.988 6.616 3.955 0.064 O22 #15 C12 #12 4.221 -0.056 0.028 -0.084 0.000 3.955 0.064 O22 #15 C13 #13 4.442 -0.046 0.014 -0.060 -5.382 3.955 0.064 O23 #16 O1 #1 2.617 1.517 2.624 -1.107 13.595 3.559 0.076 O23 #16 C3 #3 3.609 -0.031 0.203 -0.234 5.309 3.955 0.064 O23 #16 C12 #12 4.455 -0.045 0.014 -0.059 0.000 3.955 0.064 O23 #16 C13 #13 3.961 -0.064 0.063 -0.127 -6.027 3.955 0.064 H13 #17 O1 #1 3.303 -0.036 0.033 -0.069 -3.120 3.280 0.036 H13 #17 C4 #4 3.084 0.109 0.297 -0.188 -1.788 3.793 0.025 H13 #17 C13 #13 3.307 0.014 0.134 -0.120 1.558 3.793 0.025 H13 #17 N21 #14 2.972 0.131 0.348 -0.217 11.868 3.667 0.028 H13 #17 O22 #15 2.835 0.070 0.282 -0.211 -8.977 3.368 0.034 H14 #18 C3 #3 2.973 0.205 0.443 -0.239 -1.854 3.793 0.025 H14 #18 C10 #10 3.950 -0.023 0.015 -0.038 -1.787 3.793 0.025 H14 #18 C11 #11 3.431 -0.009 0.086 -0.094 -1.540 3.793 0.025 H14 #18 C13 #13 3.400 -0.004 0.096 -0.100 1.516 3.793 0.025 H14 #18 H13 #17 3.065 -0.021 0.014 -0.035 2.399 2.970 0.022 H15 #19 C6 #6 2.696 0.445 0.809 -0.365 1.952 3.599 0.028 H15 #19 C10 #10 3.434 -0.009 0.085 -0.094 -1.539 3.793 0.025 H15 #19 C12 #12 3.394 -0.003 0.098 -0.101 0.000 3.793 0.025 H15 #19 C13 #13 3.829 -0.024 0.022 -0.046 1.798 3.793 0.025 H15 #19 H14 #18 2.470 0.059 0.202 -0.143 2.223 2.970 0.022 H16 #20 C4 #4 4.061 -0.021 0.010 -0.031 0.000 3.793 0.025 H16 #20 C5 #5 2.694 0.741 1.190 -0.449 0.000 3.793 0.025 H16 #20 C8 #8 3.443 -0.026 0.049 -0.075 0.000 3.599 0.028 H16 #20 C10 #10 3.355 0.003 0.113 -0.109 0.000 3.793 0.025 H16 #20 H15 #19 2.523 0.034 0.159 -0.125 0.000 2.970 0.022 H26 #21 C5 #5 2.874 0.333 0.629 -0.296 0.000 3.793 0.025 H26 #21 C8 #8 2.853 0.194 0.447 -0.253 0.000 3.599 0.028 H26 #21 C9 #9 3.543 -0.028 0.034 -0.062 0.000 3.599 0.028 H26 #21 C10 #10 3.124 0.084 0.258 -0.174 0.000 3.793 0.025 H26 #21 H15 #19 2.893 -0.021 0.030 -0.051 0.000 2.970 0.022 H17 #22 C9 #9 2.728 0.380 0.718 -0.338 0.000 3.599 0.028 H17 #22 C10 #10 3.136 0.078 0.247 -0.169 0.000 3.793 0.025 H17 #22 C11 #11 2.911 0.280 0.553 -0.273 0.000 3.793 0.025 H17 #22 H16 #20 2.407 0.102 0.270 -0.169 0.000 2.970 0.022 H17 #22 H26 #21 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H27 #23 C9 #9 3.458 -0.026 0.046 -0.073 0.000 3.599 0.028 H27 #23 C10 #10 3.926 -0.023 0.016 -0.039 0.000 3.793 0.025 H27 #23 C11 #11 3.470 -0.013 0.075 -0.088 0.000 3.793 0.025 H27 #23 H16 #20 2.533 0.030 0.152 -0.121 0.000 2.970 0.022 H27 #23 H26 #21 2.409 0.100 0.267 -0.168 0.000 2.970 0.022 H18 #24 C6 #6 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H18 #24 C10 #10 3.458 -0.012 0.078 -0.090 0.000 3.793 0.025 H18 #24 C11 #11 3.941 -0.023 0.015 -0.038 0.000 3.793 0.025 H18 #24 H17 #22 2.509 0.040 0.170 -0.129 0.000 2.970 0.022 H18 #24 H27 #23 2.469 0.060 0.203 -0.143 0.000 2.970 0.022 H28 #25 C6 #6 2.734 0.369 0.702 -0.333 0.000 3.599 0.028 H28 #25 C10 #10 2.893 0.305 0.590 -0.284 0.000 3.793 0.025 H28 #25 C11 #11 3.143 0.074 0.240 -0.167 0.000 3.793 0.025 H28 #25 H26 #21 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H28 #25 H17 #22 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H28 #25 H27 #23 2.510 0.040 0.169 -0.129 0.000 2.970 0.022 H19 #26 O1 #1 2.764 0.072 0.292 -0.220 0.000 3.280 0.036 H19 #26 C7 #7 3.444 -0.026 0.049 -0.075 0.000 3.599 0.028 H19 #26 C11 #11 3.366 0.001 0.108 -0.107 0.000 3.793 0.025 H19 #26 C13 #13 2.744 0.599 0.998 -0.399 0.000 3.793 0.025 H19 #26 H18 #24 2.533 0.030 0.152 -0.121 0.000 2.970 0.022 H19 #26 H28 #25 2.418 0.093 0.258 -0.164 0.000 2.970 0.022 H29 #27 O1 #1 3.174 -0.035 0.055 -0.090 0.000 3.280 0.036 H29 #27 C6 #6 3.532 -0.028 0.036 -0.063 0.000 3.599 0.028 H29 #27 C7 #7 2.843 0.207 0.466 -0.259 0.000 3.599 0.028 H29 #27 C11 #11 3.126 0.083 0.256 -0.173 0.000 3.793 0.025 H29 #27 C13 #13 2.926 0.260 0.524 -0.264 0.000 3.793 0.025 H29 #27 H17 #22 2.628 0.003 0.099 -0.096 0.000 2.970 0.022 H29 #27 H18 #24 2.414 0.097 0.262 -0.166 0.000 2.970 0.022 H29 #27 H28 #25 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DICHLORO(DIMETHYLAMINO)SILANE (AT 94 DEG.K) 981051414 New Structure Name/Conformational Index: FUCMIZ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL SI1 #3 SI N1 #4 NR C1 #5 CR C2 #6 CR H11 #7 HC H12 #8 HC H21 #9 HC H22 #10 HC H23 #11 HC H1 #12 HSI H2 #13 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 SI1 #3 19 N1 #4 8 C1 #5 1 C2 #6 1 H11 #7 5 H12 #8 5 H21 #9 5 H22 #10 5 H23 #11 5 H1 #12 5 H2 #13 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 SI1 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 H11 #7 0.000 H12 #8 0.000 H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H1 #12 0.000 H2 #13 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.370 CL2 #2 -0.370 SI1 #3 1.287 N1 #4 -0.887 C1 #5 0.270 C2 #6 0.270 H11 #7 0.000 H12 #8 0.000 H21 #9 0.000 H22 #10 0.000 H23 #11 0.000 H1 #12 -0.200 H2 #13 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -25.93020 Bond Stretching 0.43360 Angle Bending 0.81450 Out-of-Plane Bending 0.00000 Stretch-Bend -0.09298 Bond Torsion Rotatable Bonds -0.16329 Ring Bonds 0.00000 Total Torsion -0.16329 Nonbonded vdW Repulsion 14.31087 vdW Attraction -8.05054 Net vdW 6.26033 Electrostatic -33.18237 RMS gradient = 1.79E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 SI1 #3 12 19 0 2.040 2.050 -0.010 0.021 2.838 CL2 #2 SI1 #3 12 19 0 2.042 2.050 -0.008 0.015 2.838 SI1 #3 N1 #4 19 8 0 1.722 1.700 0.022 0.144 4.254 SI1 #3 H1 #12 19 5 0 1.481 1.485 -0.004 0.002 2.254 N1 #4 C1 #5 8 1 0 1.468 1.451 0.017 0.108 5.084 N1 #4 C2 #6 8 1 0 1.469 1.451 0.018 0.115 5.084 C1 #5 H11 #7 1 5 0 1.097 1.093 0.004 0.005 4.766 C1 #5 H12 #8 1 5 0 1.097 1.093 0.004 0.004 4.766 C1 #5 H2 #13 1 5 0 1.097 1.093 0.004 0.006 4.766 C2 #6 H21 #9 1 5 0 1.097 1.093 0.004 0.005 4.766 C2 #6 H22 #10 1 5 0 1.096 1.093 0.003 0.004 4.766 C2 #6 H23 #11 1 5 0 1.097 1.093 0.004 0.004 4.766 TOTAL BOND STRAIN ENERGY = 0.4336 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 SI1 #3 CL2 12 19 12 0 106.355 104.597 1.758 0.059 0.879 CL1 SI1 #3 N1 12 19 8 0 111.672 110.683 0.989 0.017 0.786 CL1 SI1 #3 H1 12 19 5 0 109.533 106.756 2.777 0.074 0.446 CL2 SI1 #3 N1 12 19 8 0 110.365 110.683 -0.318 0.002 0.786 CL2 SI1 #3 H1 12 19 5 0 109.256 106.756 2.500 0.060 0.446 N1 SI1 #3 H1 8 19 5 0 109.591 109.070 0.521 0.003 0.461 SI1 N1 #4 C1 19 8 1 0 119.967 122.759 -2.792 0.136 0.779 SI1 N1 #4 C2 19 8 1 0 120.779 122.759 -1.980 0.068 0.779 C1 N1 #4 C2 1 8 1 0 108.392 107.018 1.374 0.045 1.090 N1 C1 #5 H11 8 1 5 0 111.659 110.297 1.362 0.026 0.653 N1 C1 #5 H12 8 1 5 0 111.223 110.297 0.926 0.012 0.653 N1 C1 #5 H2 8 1 5 0 111.399 110.297 1.102 0.017 0.653 H11 C1 #5 H12 5 1 5 0 108.324 108.836 -0.512 0.003 0.516 H11 C1 #5 H2 5 1 5 0 108.131 108.836 -0.705 0.006 0.516 H12 C1 #5 H2 5 1 5 0 105.864 108.836 -2.972 0.102 0.516 N1 C2 #6 H21 8 1 5 0 111.135 110.297 0.838 0.010 0.653 N1 C2 #6 H22 8 1 5 0 111.726 110.297 1.429 0.029 0.653 N1 C2 #6 H23 8 1 5 0 111.643 110.297 1.346 0.026 0.653 H21 C2 #6 H22 5 1 5 0 105.735 108.836 -3.101 0.111 0.516 H21 C2 #6 H23 5 1 5 0 108.236 108.836 -0.600 0.004 0.516 H22 C2 #6 H23 5 1 5 0 108.111 108.836 -0.725 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 0.8145 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 SI1 #3 CL2 12 19 12 0 106.355 1.758 -0.010 -0.011 0.250 CL2 SI1 #3 CL1 12 19 12 0 106.355 1.758 -0.008 -0.009 0.250 CL1 SI1 #3 N1 12 19 8 0 111.672 0.989 -0.010 -0.006 0.250 N1 SI1 #3 CL1 8 19 12 0 111.672 0.989 0.022 0.014 0.250 CL1 SI1 #3 H1 12 19 5 0 109.533 2.777 -0.010 -0.011 0.150 CL2 SI1 #3 N1 12 19 8 0 110.365 -0.318 -0.008 0.002 0.250 N1 SI1 #3 CL2 8 19 12 0 110.365 -0.318 0.022 -0.004 0.250 CL2 SI1 #3 H1 12 19 5 0 109.256 2.500 -0.008 -0.008 0.150 N1 SI1 #3 H1 8 19 5 0 109.591 0.521 0.022 0.004 0.150 SI1 N1 #4 C1 19 8 1 0 119.967 -2.792 0.022 -0.078 0.500 C1 N1 #4 SI1 1 8 19 0 119.967 -2.792 0.017 -0.037 0.300 SI1 N1 #4 C2 19 8 1 0 120.779 -1.980 0.022 -0.055 0.500 C2 N1 #4 SI1 1 8 19 0 120.779 -1.980 0.018 -0.027 0.300 C1 N1 #4 C2 1 8 1 0 108.392 1.374 0.017 0.019 0.312 C2 N1 #4 C1 1 8 1 0 108.392 1.374 0.018 0.019 0.312 N1 C1 #5 H11 8 1 5 0 111.659 1.362 0.017 0.021 0.358 H11 C1 #5 N1 5 1 8 0 111.659 1.362 0.004 0.000 0.027 N1 C1 #5 H12 8 1 5 0 111.223 0.926 0.017 0.015 0.358 H12 C1 #5 N1 5 1 8 0 111.223 0.926 0.004 0.000 0.027 N1 C1 #5 H2 8 1 5 0 111.399 1.102 0.017 0.017 0.358 H2 C1 #5 N1 5 1 8 0 111.399 1.102 0.004 0.000 0.027 H11 C1 #5 H12 5 1 5 0 108.324 -0.512 0.004 -0.001 0.115 H12 C1 #5 H11 5 1 5 0 108.324 -0.512 0.004 -0.001 0.115 H11 C1 #5 H2 5 1 5 0 108.131 -0.705 0.004 -0.001 0.115 H2 C1 #5 H11 5 1 5 0 108.131 -0.705 0.004 -0.001 0.115 H12 C1 #5 H2 5 1 5 0 105.864 -2.972 0.004 -0.003 0.115 H2 C1 #5 H12 5 1 5 0 105.864 -2.972 0.004 -0.003 0.115 N1 C2 #6 H21 8 1 5 0 111.135 0.838 0.018 0.014 0.358 H21 C2 #6 N1 5 1 8 0 111.135 0.838 0.004 0.000 0.027 N1 C2 #6 H22 8 1 5 0 111.726 1.429 0.018 0.023 0.358 H22 C2 #6 N1 5 1 8 0 111.726 1.429 0.003 0.000 0.027 N1 C2 #6 H23 8 1 5 0 111.643 1.346 0.018 0.022 0.358 H23 C2 #6 N1 5 1 8 0 111.643 1.346 0.004 0.000 0.027 H21 C2 #6 H22 5 1 5 0 105.735 -3.101 0.004 -0.003 0.115 H22 C2 #6 H21 5 1 5 0 105.735 -3.101 0.003 -0.003 0.115 H21 C2 #6 H23 5 1 5 0 108.236 -0.600 0.004 -0.001 0.115 H23 C2 #6 H21 5 1 5 0 108.236 -0.600 0.004 -0.001 0.115 H22 C2 #6 H23 5 1 5 0 108.111 -0.725 0.003 -0.001 0.115 H23 C2 #6 H22 5 1 5 0 108.111 -0.725 0.004 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0930 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- SI1 N1 C1 C2 #6 19 8 1 1 33.430 0.000 0.000 SI1 N1 C2 C1 #5 19 8 1 1 -33.746 0.000 0.000 C1 N1 C2 SI1 #3 1 8 1 19 30.196 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 SI1 #3 N1 #4 C1 12 19 8 1 0 -165.520 0.031 0.000 0.000 0.225 CL1 SI1 #3 N1 #4 C2 12 19 8 1 0 54.364 0.005 0.000 0.000 0.225 CL2 SI1 #3 N1 #4 C1 12 19 8 1 0 76.400 0.039 0.000 0.000 0.225 CL2 SI1 #3 N1 #4 C2 12 19 8 1 0 -63.716 0.002 0.000 0.000 0.225 SI1 N1 #4 C1 #5 H11 19 8 1 5 0 -75.003 -0.207 0.000 -0.300 0.500 SI1 N1 #4 C1 #5 H12 19 8 1 5 0 163.860 0.061 0.000 -0.300 0.500 SI1 N1 #4 C1 #5 H2 19 8 1 5 0 46.011 -0.091 0.000 -0.300 0.500 SI1 N1 #4 C2 #6 H21 19 8 1 5 0 -164.535 0.056 0.000 -0.300 0.500 SI1 N1 #4 C2 #6 H22 19 8 1 5 0 -46.694 -0.101 0.000 -0.300 0.500 SI1 N1 #4 C2 #6 H23 19 8 1 5 0 74.512 -0.210 0.000 -0.300 0.500 C1 N1 #4 SI1 #3 H1 1 8 19 5 0 -43.965 0.037 0.000 0.000 0.225 C1 N1 #4 C2 #6 H21 1 8 1 5 0 51.297 0.114 0.393 -0.385 0.562 C1 N1 #4 C2 #6 H22 1 8 1 5 0 169.138 0.034 0.393 -0.385 0.562 C1 N1 #4 C2 #6 H23 1 8 1 5 0 -69.656 -0.038 0.393 -0.385 0.562 C2 N1 #4 SI1 #3 H1 1 8 19 5 0 175.919 0.003 0.000 0.000 0.225 C2 N1 #4 C1 #5 H11 1 8 1 5 0 69.506 -0.038 0.393 -0.385 0.562 C2 N1 #4 C1 #5 H12 1 8 1 5 0 -51.631 0.108 0.393 -0.385 0.562 C2 N1 #4 C1 #5 H2 1 8 1 5 0 -169.480 0.032 0.393 -0.385 0.562 TOTAL TORSION STRAIN ENERGY = -0.1633 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -27.085 6.260 14.311 -8.051 -33.182 -0.163 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #5 CL1 #1 4.492 -0.099 0.032 -0.130 -5.479 4.017 0.136 C1 #5 CL2 #2 3.763 -0.107 0.309 -0.416 -6.527 4.017 0.136 C2 #6 CL1 #1 3.580 -0.007 0.569 -0.576 -6.857 4.017 0.136 C2 #6 CL2 #2 3.641 -0.052 0.464 -0.516 -6.743 4.017 0.136 H11 #7 CL2 #2 3.511 -0.045 0.106 -0.151 0.000 3.713 0.053 H11 #7 SI1 #3 3.154 0.669 1.156 -0.488 0.000 4.290 0.033 H11 #7 C2 #6 2.729 0.377 0.714 -0.337 0.000 3.599 0.028 H12 #8 SI1 #3 3.692 0.034 0.211 -0.177 0.000 4.290 0.033 H12 #8 C2 #6 2.577 0.770 1.255 -0.486 0.000 3.599 0.028 H21 #9 SI1 #3 3.700 0.031 0.206 -0.175 0.000 4.290 0.033 H21 #9 C1 #5 2.574 0.782 1.272 -0.490 0.000 3.599 0.028 H21 #9 H11 #7 3.020 -0.021 0.017 -0.039 0.000 2.970 0.022 H21 #9 H12 #8 2.280 0.245 0.484 -0.240 0.000 2.970 0.022 H22 #10 CL1 #1 3.069 0.166 0.528 -0.362 0.000 3.713 0.053 H22 #10 CL2 #2 3.885 -0.049 0.029 -0.078 0.000 3.713 0.053 H22 #10 SI1 #3 2.959 1.380 2.113 -0.733 0.000 4.290 0.033 H22 #10 C1 #5 3.352 -0.021 0.069 -0.089 0.000 3.599 0.028 H23 #11 CL1 #1 4.126 -0.039 0.013 -0.053 0.000 3.713 0.053 H23 #11 CL2 #2 3.365 -0.020 0.180 -0.200 0.000 3.713 0.053 H23 #11 SI1 #3 3.164 0.643 1.122 -0.478 0.000 4.290 0.033 H23 #11 C1 #5 2.730 0.375 0.711 -0.336 0.000 3.599 0.028 H23 #11 H11 #7 2.623 0.004 0.101 -0.097 0.000 2.970 0.022 H23 #11 H12 #8 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H1 #12 C1 #5 3.119 0.021 0.164 -0.143 -4.244 3.599 0.028 H2 #13 CL2 #2 4.078 -0.041 0.016 -0.057 0.000 3.713 0.053 H2 #13 SI1 #3 2.933 1.514 2.290 -0.776 0.000 4.290 0.033 H2 #13 C2 #6 3.351 -0.021 0.069 -0.090 0.000 3.599 0.028 H2 #13 H1 #12 2.726 -0.012 0.063 -0.075 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: THIAZOLO(5,4-D)THIAZOLE 981051414 New Structure Name/Conformational Index: FUCMUL RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 9 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 N5B C1 #3 C5 C2 #4 C5A H2 #5 HC C1B #6 C5 C2B #7 C5A N1B #8 N5B S1B #9 STHI H2B #10 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 66 C1 #3 78 C2 #4 63 H2 #5 5 C1B #6 78 C2B #7 63 N1B #8 66 S1B #9 44 H2B #10 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 H2 #5 0.000 C1B #6 0.000 C2B #7 0.000 N1B #8 0.000 S1B #9 0.000 H2B #10 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.109 N1 #2 -0.637 C1 #3 0.368 C2 #4 0.228 H2 #5 0.150 C1B #6 0.368 C2B #7 0.228 N1B #8 -0.637 S1B #9 -0.109 H2B #10 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 18.31931 Bond Stretching 0.15903 Angle Bending 2.02357 Out-of-Plane Bending 0.00000 Stretch-Bend -0.01821 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 2.37418 vdW Attraction -2.93925 Net vdW -0.56506 Electrostatic 16.71997 RMS gradient = 2.44E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #3 44 78 0 1.735 1.734 0.001 0.000 3.711 S1 #1 C2 #4 44 63 0 1.731 1.717 0.014 0.048 3.589 N1 #2 C1 #3 66 78 0 1.363 1.360 0.003 0.005 6.385 N1 #2 C2B #7 66 63 0 1.318 1.313 0.005 0.017 8.326 C1 #3 C1B #6 78 78 0 1.369 1.374 -0.005 0.011 5.573 C2 #4 H2 #5 63 5 0 1.083 1.080 0.003 0.004 5.531 C2 #4 N1B #8 63 66 0 1.318 1.313 0.005 0.017 8.326 C1B #6 N1B #8 78 66 0 1.363 1.360 0.003 0.005 6.385 C1B #6 S1B #9 78 44 0 1.735 1.734 0.001 0.000 3.711 C2B #7 S1B #9 63 44 0 1.731 1.717 0.014 0.048 3.589 C2B #7 H2B #10 63 5 0 1.083 1.080 0.003 0.004 5.531 TOTAL BOND STRAIN ENERGY = 0.1590 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 78 44 63 0 87.608 86.270 1.338 0.068 1.738 C1 N1 #2 C2B 78 66 63 0 107.764 105.365 2.399 0.166 1.339 S1 C1 #3 N1 44 78 66 0 132.877 134.701 -1.824 0.060 0.816 S1 C1 #3 C1B 44 78 78 0 109.563 111.702 -2.139 0.111 1.089 N1 C1 #3 C1B 66 78 78 0 117.560 118.376 -0.816 0.015 1.030 S1 C2 #4 H2 44 63 5 0 120.410 126.141 -5.731 0.294 0.393 S1 C2 #4 N1B 44 63 66 0 117.505 114.516 2.989 0.164 0.854 H2 C2 #4 N1B 5 63 66 0 122.085 125.134 -3.049 0.134 0.643 C1 C1B #6 N1B 78 78 66 0 117.560 118.376 -0.816 0.015 1.030 C1 C1B #6 S1B 78 78 44 0 109.563 111.702 -2.139 0.111 1.089 N1B C1B #6 S1B 66 78 44 0 132.877 134.701 -1.824 0.060 0.816 N1 C2B #7 S1B 66 63 44 0 117.505 114.516 2.989 0.164 0.854 N1 C2B #7 H2B 66 63 5 0 122.085 125.134 -3.049 0.134 0.643 S1B C2B #7 H2B 44 63 5 0 120.410 126.141 -5.731 0.294 0.393 C2 N1B #8 C1B 63 66 78 0 107.764 105.365 2.399 0.166 1.339 C1B S1B #9 C2B 78 44 63 0 87.608 86.270 1.338 0.068 1.738 TOTAL ANGLE STRAIN ENERGY = 2.0236 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 78 44 63 0 87.608 1.338 0.001 0.001 0.300 C2 S1 #1 C1 63 44 78 0 87.608 1.338 0.014 0.014 0.300 C1 N1 #2 C2B 78 66 63 0 107.764 2.399 0.003 0.006 0.300 C2B N1 #2 C1 63 66 78 0 107.764 2.399 0.005 0.010 0.300 S1 C1 #3 N1 44 78 66 0 132.877 -1.824 0.001 -0.003 0.500 N1 C1 #3 S1 66 78 44 0 132.877 -1.824 0.003 -0.004 0.300 S1 C1 #3 C1B 44 78 78 0 109.563 -2.139 0.001 -0.003 0.500 C1B C1 #3 S1 78 78 44 0 109.563 -2.139 -0.005 0.008 0.300 N1 C1 #3 C1B 66 78 78 0 117.560 -0.816 0.003 -0.002 0.300 C1B C1 #3 N1 78 78 66 0 117.560 -0.816 -0.005 0.003 0.300 S1 C2 #4 H2 44 63 5 0 120.410 -5.731 0.014 -0.089 0.446 H2 C2 #4 S1 5 63 44 0 120.410 -5.731 0.003 0.001 -0.015 S1 C2 #4 N1B 44 63 66 0 117.505 2.989 0.014 0.056 0.542 N1B C2 #4 S1 66 63 44 0 117.505 2.989 0.005 0.015 0.365 H2 C2 #4 N1B 5 63 66 0 122.085 -3.049 0.003 -0.003 0.110 N1B C2 #4 H2 66 63 5 0 122.085 -3.049 0.005 -0.019 0.464 C1 C1B #6 N1B 78 78 66 0 117.560 -0.816 -0.005 0.003 0.300 N1B C1B #6 C1 66 78 78 0 117.560 -0.816 0.003 -0.002 0.300 C1 C1B #6 S1B 78 78 44 0 109.563 -2.139 -0.005 0.008 0.300 S1B C1B #6 C1 44 78 78 0 109.563 -2.139 0.001 -0.003 0.500 N1B C1B #6 S1B 66 78 44 0 132.877 -1.824 0.003 -0.004 0.300 S1B C1B #6 N1B 44 78 66 0 132.877 -1.824 0.001 -0.003 0.500 N1 C2B #7 S1B 66 63 44 0 117.505 2.989 0.005 0.015 0.365 S1B C2B #7 N1 44 63 66 0 117.505 2.989 0.014 0.056 0.542 N1 C2B #7 H2B 66 63 5 0 122.085 -3.049 0.005 -0.019 0.464 H2B C2B #7 N1 5 63 66 0 122.085 -3.049 0.003 -0.003 0.110 S1B C2B #7 H2B 44 63 5 0 120.410 -5.731 0.014 -0.089 0.446 H2B C2B #7 S1B 5 63 44 0 120.410 -5.731 0.003 0.001 -0.015 C2 N1B #8 C1B 63 66 78 0 107.764 2.399 0.005 0.010 0.300 C1B N1B #8 C2 78 66 63 0 107.764 2.399 0.003 0.006 0.300 C1B S1B #9 C2B 78 44 63 0 87.608 1.338 0.001 0.001 0.300 C2B S1B #9 C1B 63 44 78 0 87.608 1.338 0.014 0.014 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0182 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 N1 C1B #6 44 78 66 78 0.000 0.000 0.045 S1 C1 C1B N1 #2 44 78 78 66 0.000 0.000 0.045 N1 C1 C1B S1 #1 66 78 78 44 0.000 0.000 0.045 S1 C2 H2 N1B #8 44 63 5 66 0.000 0.000 0.055 S1 C2 N1B H2 #5 44 63 66 5 0.000 0.000 0.055 H2 C2 N1B S1 #1 5 63 66 44 0.000 0.000 0.055 C1 C1B N1B S1B #9 78 78 66 44 0.000 0.000 0.045 C1 C1B S1B N1B #8 78 78 44 66 0.000 0.000 0.045 N1B C1B S1B C1 #3 66 78 44 78 0.000 0.000 0.045 N1 C2B S1B H2B #10 66 63 44 5 0.000 0.000 0.055 N1 C2B H2B S1B #9 66 63 5 44 0.000 0.000 0.055 S1B C2B H2B N1 #2 44 63 5 66 0.000 0.000 0.055 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #3 N1 #2 C2B 44 78 66 63 0 -179.999 0.000 0.000 6.000 0.000 S1 C1 #3 C1B #6 N1B 44 78 78 66 0 0.003 0.000 0.000 7.000 0.000 S1 C1 #3 C1B #6 S1B 44 78 78 44 0 -180.000 0.000 0.000 7.000 0.000 S1 C2 #4 N1B #8 C1B 44 63 66 78 0 0.005 0.000 0.000 7.000 0.000 N1 C1 #3 S1 #1 C2 66 78 44 63 0 -179.996 0.000 0.000 2.846 0.000 N1 C1 #3 C1B #6 N1B 66 78 78 66 0 -180.000 0.000 0.000 7.000 0.000 N1 C1 #3 C1B #6 S1B 66 78 78 44 0 -0.003 0.000 0.000 7.000 0.000 N1 C2B #7 S1B #9 C1B 66 63 44 78 0 0.002 0.000 0.000 7.000 0.000 C1 S1 #1 C2 #4 H2 78 44 63 5 0 -179.997 0.000 0.000 7.000 0.000 C1 S1 #1 C2 #4 N1B 78 44 63 66 0 -0.002 0.000 0.000 7.000 0.000 C1 N1 #2 C2B #7 S1B 78 66 63 44 0 -0.005 0.000 0.000 7.000 0.000 C1 N1 #2 C2B #7 H2B 78 66 63 5 0 -179.999 0.000 0.000 7.000 0.000 C1 C1B #6 N1B #8 C2 78 78 66 63 0 -0.005 0.000 0.000 6.000 0.000 C1 C1B #6 S1B #9 C2B 78 78 44 63 0 0.001 0.000 0.000 2.846 0.000 C2 S1 #1 C1 #3 C1B 63 44 78 78 0 -0.001 0.000 0.000 2.846 0.000 C2 N1B #8 C1B #6 S1B 63 66 78 44 0 179.999 0.000 0.000 6.000 0.000 H2 C2 #4 N1B #8 C1B 5 63 66 78 0 179.999 0.000 0.000 7.000 0.000 C1B C1 #3 N1 #2 C2B 78 78 66 63 0 0.005 0.000 0.000 6.000 0.000 C1B S1B #9 C2B #7 H2B 78 44 63 5 0 179.997 0.000 0.000 7.000 0.000 C2B S1B #9 C1B #6 N1B 63 44 78 66 0 179.996 0.000 0.000 2.846 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 16.155 -0.565 2.374 -2.939 16.720 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #2 3.762 -0.056 0.118 -0.174 -9.494 3.955 0.063 H2 #5 C1 #3 3.462 -0.012 0.077 -0.089 3.914 3.793 0.025 C1B #6 H2 #5 3.201 0.047 0.195 -0.148 4.229 3.793 0.025 C2B #7 S1 #1 3.881 -0.049 0.461 -0.510 -1.575 4.286 0.134 C2B #7 C2 #4 4.362 -0.064 0.041 -0.105 3.916 4.193 0.068 N1B #8 N1 #2 3.572 -0.072 0.085 -0.157 27.908 3.620 0.072 N1B #8 C2B #7 3.762 -0.056 0.118 -0.174 -9.494 3.955 0.063 S1B #9 S1 #1 4.135 -0.230 0.538 -0.768 0.707 4.369 0.268 S1B #9 C2 #4 3.881 -0.049 0.461 -0.510 -1.575 4.286 0.134 H2B #10 C1 #3 3.201 0.047 0.195 -0.148 4.229 3.793 0.025 H2B #10 C1B #6 3.462 -0.012 0.077 -0.089 3.914 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (TRUNCATED TO NITRATE ANION) 981051414 New Structure Name/Conformational Index: FUCTIG01 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O3N O2 #2 O3N O3 #3 O3N N1 #4 NO3 OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 O3 #3 32 N1 #4 45 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 -0.333 O2 #2 -0.333 O3 #3 -0.333 N1 #4 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.687 O2 #2 -0.687 O3 #3 -0.687 N1 #4 1.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 6.41463 Bond Stretching 0.16767 Angle Bending 6.57992 Out-of-Plane Bending 0.00000 Stretch-Bend -0.33296 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00000 vdW Attraction 0.00000 Net vdW 0.00000 Electrostatic 0.00000 RMS gradient = 6.75E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #4 32 45 0 1.242 1.233 0.009 0.055 9.420 O2 #2 N1 #4 32 45 0 1.242 1.233 0.009 0.057 9.420 O3 #3 N1 #4 32 45 0 1.242 1.233 0.009 0.055 9.420 TOTAL BOND STRAIN ENERGY = 0.1677 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #4 O2 32 45 32 0 120.000 128.036 -8.036 2.193 1.467 O1 N1 #4 O3 32 45 32 0 120.001 128.036 -8.035 2.193 1.467 O2 N1 #4 O3 32 45 32 0 119.998 128.036 -8.038 2.194 1.467 TOTAL ANGLE STRAIN ENERGY = 6.5799 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #4 O2 32 45 32 0 120.000 -8.036 0.009 -0.055 0.300 O2 N1 #4 O1 32 45 32 0 120.000 -8.036 0.009 -0.056 0.300 O1 N1 #4 O3 32 45 32 0 120.001 -8.035 0.009 -0.055 0.300 O3 N1 #4 O1 32 45 32 0 120.001 -8.035 0.009 -0.055 0.300 O2 N1 #4 O3 32 45 32 0 119.998 -8.038 0.009 -0.056 0.300 O3 N1 #4 O2 32 45 32 0 119.998 -8.038 0.009 -0.055 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3330 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 O2 O3 #3 32 45 32 32 0.000 0.000 0.150 O1 N1 O3 O2 #2 32 45 32 32 0.000 0.000 0.150 O2 N1 O3 O1 #1 32 45 32 32 0.000 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.000 0.000 0.000 0.000 0.000 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-6--DIDEHYDRO-1,6-DIHYDRO-1-METHYLADENOSINE TRIHYDRATE 981051414 New Structure Name/Conformational Index: FUCWIJ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 17 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=N C2 #2 C=N N3 #3 N=C C4 #4 C5A C5 #5 C5B C6 #6 C=N N7 #7 N5B C8 #8 C5A N9 #9 NPYL C1 #10 CR N6 #11 N=C C1_ #12 CR C2_ #13 CR C3_ #14 CR C4_ #15 CR C5_ #16 CR O4_ #17 OR O2_ #18 OR O3_ #19 OR O5_ #20 OR H21 #21 HC H81 #22 HC H61 #23 HN=C H1_ #24 HC H2_ #25 HC H3_ #26 HC H4_ #27 HC H5_ #28 HC H51_ #29 HC H1 #30 HC H2 #31 HC H3 #32 HC H22 #33 HOR H32 #34 HOR H52 #35 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 C2 #2 3 N3 #3 9 C4 #4 63 C5 #5 64 C6 #6 3 N7 #7 66 C8 #8 63 N9 #9 39 C1 #10 1 N6 #11 9 C1_ #12 1 C2_ #13 1 C3_ #14 1 C4_ #15 1 C5_ #16 1 O4_ #17 6 O2_ #18 6 O3_ #19 6 O5_ #20 6 H21 #21 5 H81 #22 5 H61 #23 27 H1_ #24 5 H2_ #25 5 H3_ #26 5 H4_ #27 5 H5_ #28 5 H51_ #29 5 H1 #30 5 H2 #31 5 H3 #32 5 H22 #33 21 H32 #34 21 H52 #35 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.000 C8 #8 0.000 N9 #9 0.000 C1 #10 0.000 N6 #11 0.000 C1_ #12 0.000 C2_ #13 0.000 C3_ #14 0.000 C4_ #15 0.000 C5_ #16 0.000 O4_ #17 0.000 O2_ #18 0.000 O3_ #19 0.000 O5_ #20 0.000 H21 #21 0.000 H81 #22 0.000 H61 #23 0.000 H1_ #24 0.000 H2_ #25 0.000 H3_ #26 0.000 H4_ #27 0.000 H5_ #28 0.000 H51_ #29 0.000 H1 #30 0.000 H2 #31 0.000 H3 #32 0.000 H22 #33 0.000 H32 #34 0.000 H52 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.469 C2 #2 0.440 N3 #3 -0.576 C4 #4 -0.026 C5 #5 0.141 C6 #6 0.586 N7 #7 -0.565 C8 #8 0.037 N9 #9 0.048 C1 #10 0.369 N6 #11 -0.850 C1_ #12 0.536 C2_ #13 0.280 C3_ #14 0.280 C4_ #15 0.280 C5_ #16 0.280 O4_ #17 -0.560 O2_ #18 -0.680 O3_ #19 -0.680 O5_ #20 -0.680 H21 #21 0.060 H81 #22 0.150 H61 #23 0.400 H1_ #24 0.000 H2_ #25 0.000 H3_ #26 0.000 H4_ #27 0.000 H5_ #28 0.000 H51_ #29 0.000 H1 #30 0.000 H2 #31 0.000 H3 #32 0.000 H22 #33 0.400 H32 #34 0.400 H52 #35 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 71.19693 Bond Stretching 2.44976 Angle Bending 9.96124 Out-of-Plane Bending 0.00285 Stretch-Bend 0.17556 Bond Torsion Rotatable Bonds 2.66459 Ring Bonds 11.01570 Total Torsion 13.68029 Nonbonded vdW Repulsion 65.66443 vdW Attraction -39.64925 Net vdW 26.01518 Electrostatic 18.91205 RMS gradient = 2.92E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 40 3 0 1.395 1.370 0.025 0.259 6.110 N1 #1 C6 #6 40 3 0 1.391 1.370 0.021 0.190 6.110 N1 #1 C1 #10 40 1 0 1.456 1.446 0.010 0.035 4.922 C2 #2 N3 #3 3 9 0 1.307 1.290 0.017 0.213 10.077 C2 #2 H21 #21 3 5 0 1.103 1.101 0.002 0.002 4.650 N3 #3 C4 #4 9 63 1 1.360 1.345 0.015 0.107 6.824 C4 #4 C5 #5 63 64 0 1.382 1.377 0.005 0.011 7.118 C4 #4 N9 #9 63 39 0 1.368 1.364 0.004 0.006 6.301 C5 #5 C6 #6 64 3 1 1.451 1.431 0.020 0.146 5.288 C5 #5 N7 #7 64 66 0 1.370 1.369 0.001 0.001 4.456 C6 #6 N6 #11 3 9 0 1.291 1.290 0.001 0.001 10.077 N7 #7 C8 #8 66 63 0 1.318 1.313 0.005 0.015 8.326 C8 #8 N9 #9 63 39 0 1.376 1.364 0.012 0.066 6.301 C8 #8 H81 #22 63 5 0 1.083 1.080 0.003 0.004 5.531 N9 #9 C1_ #12 39 1 0 1.449 1.445 0.004 0.007 6.114 C1 #10 H1 #30 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #10 H2 #31 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #10 H3 #32 1 5 0 1.095 1.093 0.002 0.002 4.766 N6 #11 H61 #23 9 27 0 1.034 1.026 0.008 0.026 6.230 C1_ #12 C2_ #13 1 1 0 1.528 1.508 0.020 0.122 4.258 C1_ #12 O4_ #17 1 6 0 1.439 1.418 0.021 0.151 5.047 C1_ #12 H1_ #24 1 5 0 1.098 1.093 0.005 0.007 4.766 C2_ #13 C3_ #14 1 1 0 1.520 1.508 0.012 0.043 4.258 C2_ #13 O2_ #18 1 6 0 1.432 1.418 0.014 0.065 5.047 C2_ #13 H2_ #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C3_ #14 C4_ #15 1 1 0 1.531 1.508 0.023 0.154 4.258 C3_ #14 O3_ #19 1 6 0 1.439 1.418 0.021 0.149 5.047 C3_ #14 H3_ #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C4_ #15 C5_ #16 1 1 0 1.530 1.508 0.022 0.145 4.258 C4_ #15 O4_ #17 1 6 0 1.451 1.418 0.033 0.378 5.047 C4_ #15 H4_ #27 1 5 0 1.096 1.093 0.003 0.002 4.766 C5_ #16 O5_ #20 1 6 0 1.424 1.418 0.006 0.011 5.047 C5_ #16 H5_ #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C5_ #16 H51_ #29 1 5 0 1.095 1.093 0.002 0.001 4.766 O2_ #18 H22 #33 6 21 0 0.976 0.972 0.004 0.009 7.794 O3_ #19 H32 #34 6 21 0 0.980 0.972 0.008 0.039 7.794 O5_ #20 H52 #35 6 21 0 0.984 0.972 0.012 0.078 7.794 TOTAL BOND STRAIN ENERGY = 2.4498 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 40 3 0 123.145 128.240 -5.095 0.520 0.883 C2 N1 #1 C1 3 40 1 0 119.830 118.319 1.511 0.050 1.007 C6 N1 #1 C1 3 40 1 0 117.013 118.319 -1.306 0.038 1.007 N1 C2 #2 N3 40 3 9 0 127.361 128.078 -0.717 0.010 0.844 N1 C2 #2 H21 40 3 5 0 113.744 111.684 2.060 0.088 0.959 N3 C2 #2 H21 9 3 5 0 118.894 119.491 -0.597 0.005 0.623 C2 N3 #3 C4 3 9 63 1 110.496 109.989 0.507 0.007 1.247 N3 C4 #4 C5 9 63 64 1 128.327 134.237 -5.910 0.641 0.804 N3 C4 #4 N9 9 63 39 1 127.179 121.741 5.438 0.666 1.068 C5 C4 #4 N9 64 63 39 0 104.493 107.255 -2.762 0.139 0.813 C4 C5 #5 C6 63 64 3 1 119.757 124.890 -5.133 0.495 0.828 C4 C5 #5 N7 63 64 66 0 112.041 111.621 0.420 0.004 1.038 C6 C5 #5 N7 3 64 66 1 128.199 121.821 6.378 0.809 0.949 N1 C6 #6 C5 40 3 64 1 110.912 110.889 0.023 0.000 1.145 N1 C6 #6 N6 40 3 9 0 128.806 128.078 0.728 0.010 0.844 C5 C6 #6 N6 64 3 9 1 120.282 117.060 3.222 0.234 1.053 C5 N7 #7 C8 64 66 63 0 103.964 103.779 0.185 0.001 1.206 N7 C8 #8 N9 66 63 39 0 112.393 110.865 1.528 0.051 1.012 N7 C8 #8 H81 66 63 5 0 125.175 125.134 0.041 0.000 0.643 N9 C8 #8 H81 39 63 5 0 122.431 121.127 1.304 0.023 0.617 C4 N9 #9 C8 63 39 63 0 107.098 109.599 -2.501 0.161 1.152 C4 N9 #9 C1_ 63 39 1 0 128.248 123.380 4.868 0.429 0.854 C8 N9 #9 C1_ 63 39 1 0 124.628 123.380 1.248 0.029 0.854 N1 C1 #10 H1 40 1 5 0 110.346 109.870 0.476 0.004 0.719 N1 C1 #10 H2 40 1 5 0 110.571 109.870 0.701 0.008 0.719 N1 C1 #10 H3 40 1 5 0 112.144 109.870 2.274 0.080 0.719 H1 C1 #10 H2 5 1 5 0 108.759 108.836 -0.077 0.000 0.516 H1 C1 #10 H3 5 1 5 0 107.600 108.836 -1.236 0.017 0.516 H2 C1 #10 H3 5 1 5 0 107.286 108.836 -1.550 0.027 0.516 C6 N6 #11 H61 3 9 27 0 107.064 108.779 -1.715 0.053 0.818 N9 C1_ #12 C2_ 39 1 1 0 114.142 109.170 4.972 0.485 0.927 N9 C1_ #12 O4_ 39 1 6 0 109.556 106.464 3.092 0.305 1.485 N9 C1_ #12 H1_ 39 1 5 0 107.224 106.299 0.925 0.015 0.811 C2_ C1_ #12 O4_ 1 1 6 0 107.209 108.133 -0.924 0.019 0.992 C2_ C1_ #12 H1_ 1 1 5 0 110.811 110.549 0.262 0.001 0.636 O4_ C1_ #12 H1_ 6 1 5 0 107.736 108.577 -0.841 0.012 0.781 C1_ C2_ #13 C3_ 1 1 1 0 100.298 109.608 -9.310 1.722 0.851 C1_ C2_ #13 O2_ 1 1 6 0 113.834 108.133 5.701 0.679 0.992 C1_ C2_ #13 H2_ 1 1 5 0 112.973 110.549 2.424 0.081 0.636 C3_ C2_ #13 O2_ 1 1 6 0 110.564 108.133 2.431 0.126 0.992 C3_ C2_ #13 H2_ 1 1 5 0 110.357 110.549 -0.192 0.001 0.636 O2_ C2_ #13 H2_ 6 1 5 0 108.602 108.577 0.025 0.000 0.781 C2_ C3_ #14 C4_ 1 1 1 0 103.519 109.608 -6.089 0.721 0.851 C2_ C3_ #14 O3_ 1 1 6 0 108.614 108.133 0.481 0.005 0.992 C2_ C3_ #14 H3_ 1 1 5 0 113.706 110.549 3.157 0.136 0.636 C4_ C3_ #14 O3_ 1 1 6 0 109.555 108.133 1.422 0.044 0.992 C4_ C3_ #14 H3_ 1 1 5 0 114.316 110.549 3.767 0.193 0.636 O3_ C3_ #14 H3_ 6 1 5 0 107.005 108.577 -1.572 0.043 0.781 C3_ C4_ #15 C5_ 1 1 1 0 113.502 109.608 3.894 0.275 0.851 C3_ C4_ #15 O4_ 1 1 6 0 107.169 108.133 -0.964 0.020 0.992 C3_ C4_ #15 H4_ 1 1 5 0 111.429 110.549 0.880 0.011 0.636 C5_ C4_ #15 O4_ 1 1 6 0 108.504 108.133 0.371 0.003 0.992 C5_ C4_ #15 H4_ 1 1 5 0 109.074 110.549 -1.475 0.031 0.636 O4_ C4_ #15 H4_ 6 1 5 0 106.897 108.577 -1.680 0.049 0.781 C4_ C5_ #16 O5_ 1 1 6 0 111.876 108.133 3.743 0.297 0.992 C4_ C5_ #16 H5_ 1 1 5 0 110.196 110.549 -0.353 0.002 0.636 C4_ C5_ #16 H51_ 1 1 5 0 110.849 110.549 0.300 0.001 0.636 O5_ C5_ #16 H5_ 6 1 5 0 107.542 108.577 -1.035 0.018 0.781 O5_ C5_ #16 H51_ 6 1 5 0 107.739 108.577 -0.838 0.012 0.781 H5_ C5_ #16 H51_ 5 1 5 0 108.505 108.836 -0.331 0.001 0.516 C1_ O4_ #17 C4_ 1 6 1 0 107.603 106.926 0.677 0.012 1.197 C2_ O2_ #18 H22 1 6 21 0 106.978 106.503 0.475 0.004 0.793 C3_ O3_ #19 H32 1 6 21 0 104.982 106.503 -1.521 0.041 0.793 C5_ O5_ #20 H52 1 6 21 0 106.683 106.503 0.180 0.001 0.793 TOTAL ANGLE STRAIN ENERGY = 9.9612 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 40 3 0 123.145 -5.095 0.025 -0.095 0.300 C6 N1 #1 C2 3 40 3 0 123.145 -5.095 0.021 -0.081 0.300 C2 N1 #1 C1 3 40 1 0 119.830 1.511 0.025 0.028 0.300 C1 N1 #1 C2 1 40 3 0 119.830 1.511 0.010 0.011 0.300 C6 N1 #1 C1 3 40 1 0 117.013 -1.306 0.021 -0.021 0.300 C1 N1 #1 C6 1 40 3 0 117.013 -1.306 0.010 -0.010 0.300 N1 C2 #2 N3 40 3 9 0 127.361 -0.717 0.025 -0.012 0.260 N3 C2 #2 N1 9 3 40 0 127.361 -0.717 0.017 -0.021 0.680 N1 C2 #2 H21 40 3 5 0 113.744 2.060 0.025 0.088 0.685 H21 C2 #2 N1 5 3 40 0 113.744 2.060 0.002 0.001 0.087 N3 C2 #2 H21 9 3 5 0 118.894 -0.597 0.017 -0.017 0.669 H21 C2 #2 N3 5 3 9 0 118.894 -0.597 0.002 0.000 0.037 C2 N3 #3 C4 3 9 63 2 110.496 0.507 0.017 0.007 0.300 C4 N3 #3 C2 63 9 3 2 110.496 0.507 0.015 0.006 0.300 N3 C4 #4 C5 9 63 64 1 128.327 -5.910 0.015 -0.067 0.300 C5 C4 #4 N3 64 63 9 1 128.327 -5.910 0.005 -0.021 0.300 N3 C4 #4 N9 9 63 39 1 127.179 5.438 0.015 0.061 0.300 N9 C4 #4 N3 39 63 9 1 127.179 5.438 0.004 0.015 0.300 C5 C4 #4 N9 64 63 39 0 104.493 -2.762 0.005 -0.013 0.409 N9 C4 #4 C5 39 63 64 0 104.493 -2.762 0.004 -0.011 0.422 C4 C5 #5 C6 63 64 3 1 119.757 -5.133 0.005 -0.018 0.300 C6 C5 #5 C4 3 64 63 1 119.757 -5.133 0.020 -0.077 0.300 C4 C5 #5 N7 63 64 66 0 112.041 0.420 0.005 0.001 0.171 N7 C5 #5 C4 66 64 63 0 112.041 0.420 0.001 0.000 0.078 C6 C5 #5 N7 3 64 66 1 128.199 6.378 0.020 0.096 0.300 N7 C5 #5 C6 66 64 3 1 128.199 6.378 0.001 0.007 0.300 N1 C6 #6 C5 40 3 64 2 110.912 0.023 0.021 0.000 0.300 C5 C6 #6 N1 64 3 40 2 110.912 0.023 0.020 0.000 0.300 N1 C6 #6 N6 40 3 9 0 128.806 0.728 0.021 0.010 0.260 N6 C6 #6 N1 9 3 40 0 128.806 0.728 0.001 0.001 0.680 C5 C6 #6 N6 64 3 9 2 120.282 3.222 0.020 0.049 0.300 N6 C6 #6 C5 9 3 64 2 120.282 3.222 0.001 0.003 0.300 C5 N7 #7 C8 64 66 63 0 103.964 0.185 0.001 0.000 -0.173 C8 N7 #7 C5 63 66 64 0 103.964 0.185 0.005 0.000 0.213 N7 C8 #8 N9 66 63 39 0 112.393 1.528 0.005 0.010 0.525 N9 C8 #8 N7 39 63 66 0 112.393 1.528 0.012 0.021 0.436 N7 C8 #8 H81 66 63 5 0 125.175 0.041 0.005 0.000 0.464 H81 C8 #8 N7 5 63 66 0 125.175 0.041 0.003 0.000 0.110 N9 C8 #8 H81 39 63 5 0 122.431 1.304 0.012 0.026 0.654 H81 C8 #8 N9 5 63 39 0 122.431 1.304 0.003 0.000 0.009 C4 N9 #9 C8 63 39 63 0 107.098 -2.501 0.004 -0.011 0.469 C8 N9 #9 C4 63 39 63 0 107.098 -2.501 0.012 -0.036 0.469 C4 N9 #9 C1_ 63 39 1 0 128.248 4.868 0.004 0.022 0.500 C1_ N9 #9 C4 1 39 63 0 128.248 4.868 0.004 0.015 0.313 C8 N9 #9 C1_ 63 39 1 0 124.628 1.248 0.012 0.019 0.500 C1_ N9 #9 C8 1 39 63 0 124.628 1.248 0.004 0.004 0.313 N1 C1 #10 H1 40 1 5 0 110.346 0.476 0.010 0.004 0.335 H1 C1 #10 N1 5 1 40 0 110.346 0.476 0.002 0.000 0.023 N1 C1 #10 H2 40 1 5 0 110.571 0.701 0.010 0.006 0.335 H2 C1 #10 N1 5 1 40 0 110.571 0.701 0.002 0.000 0.023 N1 C1 #10 H3 40 1 5 0 112.144 2.274 0.010 0.019 0.335 H3 C1 #10 N1 5 1 40 0 112.144 2.274 0.002 0.000 0.023 H1 C1 #10 H2 5 1 5 0 108.759 -0.077 0.002 0.000 0.115 H2 C1 #10 H1 5 1 5 0 108.759 -0.077 0.002 0.000 0.115 H1 C1 #10 H3 5 1 5 0 107.600 -1.236 0.002 -0.001 0.115 H3 C1 #10 H1 5 1 5 0 107.600 -1.236 0.002 -0.001 0.115 H2 C1 #10 H3 5 1 5 0 107.286 -1.550 0.002 -0.001 0.115 H3 C1 #10 H2 5 1 5 0 107.286 -1.550 0.002 -0.001 0.115 C6 N6 #11 H61 3 9 27 0 107.064 -1.715 0.001 -0.002 0.464 H61 N6 #11 C6 27 9 3 0 107.064 -1.715 0.008 -0.007 0.222 N9 C1_ #12 C2_ 39 1 1 0 114.142 4.972 0.004 0.029 0.595 C2_ C1_ #12 N9 1 1 39 0 114.142 4.972 0.020 0.037 0.144 N9 C1_ #12 O4_ 39 1 6 0 109.556 3.092 0.004 0.009 0.300 O4_ C1_ #12 N9 6 1 39 0 109.556 3.092 0.021 0.048 0.300 N9 C1_ #12 H1_ 39 1 5 0 107.224 0.925 0.004 0.005 0.607 H1_ C1_ #12 N9 5 1 39 0 107.224 0.925 0.005 0.001 0.092 C2_ C1_ #12 O4_ 1 1 6 0 107.209 -0.924 0.020 -0.008 0.173 O4_ C1_ #12 C2_ 6 1 1 0 107.209 -0.924 0.021 -0.020 0.417 C2_ C1_ #12 H1_ 1 1 5 0 110.811 0.262 0.020 0.003 0.227 H1_ C1_ #12 C2_ 5 1 1 0 110.811 0.262 0.005 0.000 0.070 O4_ C1_ #12 H1_ 6 1 5 0 107.736 -0.841 0.021 -0.019 0.436 H1_ C1_ #12 O4_ 5 1 6 0 107.736 -0.841 0.005 0.000 0.013 C1_ C2_ #13 C3_ 1 1 1 0 100.298 -9.310 0.020 -0.098 0.206 C3_ C2_ #13 C1_ 1 1 1 0 100.298 -9.310 0.012 -0.058 0.206 C1_ C2_ #13 O2_ 1 1 6 0 113.834 5.701 0.020 0.050 0.173 O2_ C2_ #13 C1_ 6 1 1 0 113.834 5.701 0.014 0.081 0.417 C1_ C2_ #13 H2_ 1 1 5 0 112.973 2.424 0.020 0.028 0.227 H2_ C2_ #13 C1_ 5 1 1 0 112.973 2.424 0.001 0.000 0.070 C3_ C2_ #13 O2_ 1 1 6 0 110.564 2.431 0.012 0.013 0.173 O2_ C2_ #13 C3_ 6 1 1 0 110.564 2.431 0.014 0.034 0.417 C3_ C2_ #13 H2_ 1 1 5 0 110.357 -0.192 0.012 -0.001 0.227 H2_ C2_ #13 C3_ 5 1 1 0 110.357 -0.192 0.001 0.000 0.070 O2_ C2_ #13 H2_ 6 1 5 0 108.602 0.025 0.014 0.000 0.436 H2_ C2_ #13 O2_ 5 1 6 0 108.602 0.025 0.001 0.000 0.013 C2_ C3_ #14 C4_ 1 1 1 0 103.519 -6.089 0.012 -0.038 0.206 C4_ C3_ #14 C2_ 1 1 1 0 103.519 -6.089 0.023 -0.072 0.206 C2_ C3_ #14 O3_ 1 1 6 0 108.614 0.481 0.012 0.003 0.173 O3_ C3_ #14 C2_ 6 1 1 0 108.614 0.481 0.021 0.010 0.417 C2_ C3_ #14 H3_ 1 1 5 0 113.706 3.157 0.012 0.022 0.227 H3_ C3_ #14 C2_ 5 1 1 0 113.706 3.157 0.001 0.000 0.070 C4_ C3_ #14 O3_ 1 1 6 0 109.555 1.422 0.023 0.014 0.173 O3_ C3_ #14 C4_ 6 1 1 0 109.555 1.422 0.021 0.031 0.417 C4_ C3_ #14 H3_ 1 1 5 0 114.316 3.767 0.023 0.049 0.227 H3_ C3_ #14 C4_ 5 1 1 0 114.316 3.767 0.001 0.000 0.070 O3_ C3_ #14 H3_ 6 1 5 0 107.005 -1.572 0.021 -0.036 0.436 H3_ C3_ #14 O3_ 5 1 6 0 107.005 -1.572 0.001 0.000 0.013 C3_ C4_ #15 C5_ 1 1 1 0 113.502 3.894 0.023 0.046 0.206 C5_ C4_ #15 C3_ 1 1 1 0 113.502 3.894 0.022 0.045 0.206 C3_ C4_ #15 O4_ 1 1 6 0 107.169 -0.964 0.023 -0.010 0.173 O4_ C4_ #15 C3_ 6 1 1 0 107.169 -0.964 0.033 -0.034 0.417 C3_ C4_ #15 H4_ 1 1 5 0 111.429 0.880 0.023 0.011 0.227 H4_ C4_ #15 C3_ 5 1 1 0 111.429 0.880 0.003 0.000 0.070 C5_ C4_ #15 O4_ 1 1 6 0 108.504 0.371 0.022 0.004 0.173 O4_ C4_ #15 C5_ 6 1 1 0 108.504 0.371 0.033 0.013 0.417 C5_ C4_ #15 H4_ 1 1 5 0 109.074 -1.475 0.022 -0.019 0.227 H4_ C4_ #15 C5_ 5 1 1 0 109.074 -1.475 0.003 -0.001 0.070 O4_ C4_ #15 H4_ 6 1 5 0 106.897 -1.680 0.033 -0.061 0.436 H4_ C4_ #15 O4_ 5 1 6 0 106.897 -1.680 0.003 0.000 0.013 C4_ C5_ #16 O5_ 1 1 6 0 111.876 3.743 0.022 0.036 0.173 O5_ C5_ #16 C4_ 6 1 1 0 111.876 3.743 0.006 0.022 0.417 C4_ C5_ #16 H5_ 1 1 5 0 110.196 -0.353 0.022 -0.004 0.227 H5_ C5_ #16 C4_ 5 1 1 0 110.196 -0.353 0.001 0.000 0.070 C4_ C5_ #16 H51_ 1 1 5 0 110.849 0.300 0.022 0.004 0.227 H51_ C5_ #16 C4_ 5 1 1 0 110.849 0.300 0.002 0.000 0.070 O5_ C5_ #16 H5_ 6 1 5 0 107.542 -1.035 0.006 -0.006 0.436 H5_ C5_ #16 O5_ 5 1 6 0 107.542 -1.035 0.001 0.000 0.013 O5_ C5_ #16 H51_ 6 1 5 0 107.739 -0.838 0.006 -0.005 0.436 H51_ C5_ #16 O5_ 5 1 6 0 107.739 -0.838 0.002 0.000 0.013 H5_ C5_ #16 H51_ 5 1 5 0 108.505 -0.331 0.001 0.000 0.115 H51_ C5_ #16 H5_ 5 1 5 0 108.505 -0.331 0.002 0.000 0.115 C1_ O4_ #17 C4_ 1 6 1 0 107.603 0.677 0.021 0.011 0.309 C4_ O4_ #17 C1_ 1 6 1 0 107.603 0.677 0.033 0.018 0.309 C2_ O2_ #18 H22 1 6 21 0 106.978 0.475 0.014 0.004 0.256 H22 O2_ #18 C2_ 21 6 1 0 106.978 0.475 0.004 0.001 0.143 C3_ O3_ #19 H32 1 6 21 0 104.982 -1.521 0.021 -0.020 0.256 H32 O3_ #19 C3_ 21 6 1 0 104.982 -1.521 0.008 -0.005 0.143 C5_ O5_ #20 H52 1 6 21 0 106.683 0.180 0.006 0.001 0.256 H52 O5_ #20 C5_ 21 6 1 0 106.683 0.180 0.012 0.001 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1756 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 C1 #10 3 40 3 1 -1.149 0.000 -0.005 C2 N1 C1 C6 #6 3 40 1 3 1.109 0.000 -0.005 C6 N1 C1 C2 #2 3 40 1 3 -1.080 0.000 -0.005 N1 C2 N3 H21 #21 40 3 9 5 -0.128 0.000 0.067 N1 C2 H21 N3 #3 40 3 5 9 0.112 0.000 0.067 N3 C2 H21 N1 #1 9 3 5 40 -0.117 0.000 0.067 N3 C4 C5 N9 #9 9 63 64 39 -0.322 0.000 0.050 N3 C4 N9 C5 #5 9 63 39 64 0.317 0.000 0.050 C5 C4 N9 N3 #3 64 63 39 9 -0.261 0.000 0.050 C4 C5 C6 N7 #7 63 64 3 66 -0.471 0.000 0.040 C4 C5 N7 C6 #6 63 64 66 3 0.442 0.000 0.040 C6 C5 N7 C4 #4 3 64 66 63 -0.521 0.000 0.040 N1 C6 C5 N6 #11 40 3 64 9 0.111 0.000 0.130 N1 C6 N6 C5 #5 40 3 9 64 -0.132 0.000 0.130 C5 C6 N6 N1 #1 64 3 9 40 0.120 0.000 0.130 N7 C8 N9 H81 #22 66 63 39 5 0.156 0.000 0.068 N7 C8 H81 N9 #9 66 63 5 39 -0.177 0.000 0.068 N9 C8 H81 N7 #7 39 63 5 66 0.171 0.000 0.068 C4 N9 C8 C1_ #12 63 39 63 1 -1.422 0.001 0.012 C4 N9 C1_ C8 #8 63 39 1 63 1.730 0.001 0.012 C8 N9 C1_ C4 #4 63 39 1 63 -1.652 0.001 0.012 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0028 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C4 40 3 9 63 0 -0.394 0.001 0.000 16.000 0.000 N1 C6 #6 C5 #5 C4 40 3 64 63 1 0.313 0.000 0.000 2.500 0.000 N1 C6 #6 C5 #5 N7 40 3 64 66 1 -179.087 0.001 0.000 2.500 0.000 N1 C6 #6 N6 #11 H61 40 3 9 27 0 -179.892 0.000 0.000 16.000 0.000 C2 N1 #1 C6 #6 C5 3 40 3 64 2 -0.377 0.000 0.000 3.600 0.000 C2 N1 #1 C6 #6 N6 3 40 3 9 0 179.765 0.000 0.000 3.900 0.000 C2 N1 #1 C1 #10 H1 3 40 1 5 0 -115.384 0.246 0.000 0.000 0.250 C2 N1 #1 C1 #10 H2 3 40 1 5 0 124.250 0.247 0.000 0.000 0.250 C2 N1 #1 C1 #10 H3 3 40 1 5 0 4.555 0.246 0.000 0.000 0.250 C2 N3 #3 C4 #4 C5 3 9 63 64 1 0.338 0.000 0.000 1.800 0.000 C2 N3 #3 C4 #4 N9 3 9 63 39 1 179.935 0.000 0.000 1.800 0.000 N3 C2 #2 N1 #1 C6 9 3 40 3 0 0.475 0.000 0.000 3.900 0.000 N3 C2 #2 N1 #1 C1 9 3 40 1 0 179.151 0.001 0.000 3.900 0.000 N3 C4 #4 C5 #5 C6 9 63 64 3 0 -0.336 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 N7 9 63 64 66 0 179.156 0.002 0.000 7.000 0.000 N3 C4 #4 N9 #9 C8 9 63 39 63 0 -179.785 0.000 0.000 4.000 0.000 N3 C4 #4 N9 #9 C1_ 9 63 39 1 0 -1.595 0.003 0.000 4.000 0.000 C4 N3 #3 C2 #2 H21 63 9 3 5 0 179.753 0.000 0.000 16.000 0.000 C4 C5 #5 C6 #6 N6 63 64 3 9 1 -179.815 0.000 0.000 2.500 0.000 C4 C5 #5 N7 #7 C8 63 64 66 63 0 0.934 0.002 0.000 7.000 0.000 C4 N9 #9 C8 #8 N7 63 39 63 66 0 0.731 0.001 0.000 4.000 0.000 C4 N9 #9 C8 #8 H81 63 39 63 5 0 -179.454 0.000 0.000 4.000 0.000 C4 N9 #9 C1_ #12 C2_ 63 39 1 1 0 -63.289 -0.064 0.000 -0.080 -0.056 C4 N9 #9 C1_ #12 O4_ 63 39 1 6 0 56.927 0.000 0.000 0.000 0.000 C4 N9 #9 C1_ #12 H1_ 63 39 1 5 0 173.580 -0.003 0.000 0.000 -0.113 C5 C4 #4 N9 #9 C8 64 63 39 63 0 -0.112 0.000 0.000 4.000 0.000 C5 C4 #4 N9 #9 C1_ 64 63 39 1 0 178.078 0.005 0.000 4.000 0.000 C5 C6 #6 N1 #1 C1 64 3 40 1 2 -179.087 0.001 0.000 3.600 0.000 C5 C6 #6 N6 #11 H61 64 3 9 27 0 0.261 0.000 0.000 16.000 0.000 C5 N7 #7 C8 #8 N9 64 66 63 39 0 -1.004 0.002 0.000 7.000 0.000 C5 N7 #7 C8 #8 H81 64 66 63 5 0 179.187 0.001 0.000 7.000 0.000 C6 N1 #1 C2 #2 H21 3 40 3 5 0 -179.665 0.000 0.000 3.900 0.000 C6 N1 #1 C1 #10 H1 3 40 1 5 0 63.371 0.002 0.000 0.000 0.250 C6 N1 #1 C1 #10 H2 3 40 1 5 0 -56.995 0.002 0.000 0.000 0.250 C6 N1 #1 C1 #10 H3 3 40 1 5 0 -176.690 0.002 0.000 0.000 0.250 C6 C5 #5 C4 #4 N9 3 64 63 39 0 179.997 0.000 0.000 7.000 0.000 C6 C5 #5 N7 #7 C8 3 64 66 63 0 -179.628 0.000 0.000 7.000 0.000 N7 C5 #5 C4 #4 N9 66 64 63 39 0 -0.512 0.001 0.000 7.000 0.000 N7 C5 #5 C6 #6 N6 66 64 3 9 1 0.785 0.000 0.000 2.500 0.000 N7 C8 #8 N9 #9 C1_ 66 63 39 1 0 -177.541 0.007 0.000 4.000 0.000 C8 N9 #9 C1_ #12 C2_ 63 39 1 1 0 114.608 -0.121 0.000 -0.080 -0.056 C8 N9 #9 C1_ #12 O4_ 63 39 1 6 0 -125.176 0.000 0.000 0.000 0.000 C8 N9 #9 C1_ #12 H1_ 63 39 1 5 0 -8.523 -0.107 0.000 0.000 -0.113 N9 C1_ #12 C2_ #13 C3_ 39 1 1 1 0 157.714 0.091 0.000 0.000 0.300 N9 C1_ #12 C2_ #13 O2_ 39 1 1 6 0 -84.215 0.105 0.000 0.000 0.300 N9 C1_ #12 C2_ #13 H2_ 39 1 1 5 0 40.260 0.068 0.000 0.000 0.278 N9 C1_ #12 O4_ #17 C4_ 39 1 6 1 0 -146.869 0.116 0.000 0.000 0.200 C1 N1 #1 C2 #2 H21 1 40 3 5 0 -0.990 0.001 0.000 3.900 0.000 C1 N1 #1 C6 #6 N6 1 40 3 9 0 1.054 0.001 0.000 3.900 0.000 C1_ N9 #9 C8 #8 H81 1 39 63 5 0 2.274 0.006 0.000 4.000 0.000 C1_ C2_ #13 C3_ #14 C4_ 1 1 1 1 5 -35.059 0.366 0.144 -0.547 1.126 C1_ C2_ #13 C3_ #14 O3_ 1 1 1 6 0 81.315 1.455 -0.688 1.757 0.477 C1_ C2_ #13 C3_ #14 H3_ 1 1 1 5 0 -159.677 0.012 0.639 -0.630 0.264 C1_ C2_ #13 O2_ #18 H22 1 1 6 21 0 79.947 0.321 0.000 0.270 0.237 C1_ O4_ #17 C4_ #15 C3_ 1 6 1 1 5 -0.816 -0.596 0.000 0.243 -0.596 C1_ O4_ #17 C4_ #15 C5_ 1 6 1 1 0 122.108 1.135 -0.681 0.755 0.755 C1_ O4_ #17 C4_ #15 H4_ 1 6 1 5 0 -120.387 0.948 0.571 0.319 0.570 C2_ C1_ #12 O4_ #17 C4_ 1 1 6 1 5 -22.509 -0.376 0.000 0.243 -0.596 C2_ C3_ #14 C4_ #15 C5_ 1 1 1 1 0 -96.229 0.938 0.103 0.681 0.332 C2_ C3_ #14 C4_ #15 O4_ 1 1 1 6 5 23.545 0.036 0.000 0.000 0.054 C2_ C3_ #14 C4_ #15 H4_ 1 1 1 5 0 140.165 0.013 0.639 -0.630 0.264 C2_ C3_ #14 O3_ #19 H32 1 1 6 21 0 44.724 0.170 0.000 0.270 0.237 C3_ C2_ #13 C1_ #12 O4_ 1 1 1 6 5 36.193 0.018 0.000 0.000 0.054 C3_ C2_ #13 C1_ #12 H1_ 1 1 1 5 0 -81.122 -0.173 0.639 -0.630 0.264 C3_ C2_ #13 O2_ #18 H22 1 1 6 21 0 -168.062 0.034 0.000 0.270 0.237 C3_ C4_ #15 C5_ #16 O5_ 1 1 1 6 0 51.239 0.534 -0.688 1.757 0.477 C3_ C4_ #15 C5_ #16 H5_ 1 1 1 5 0 -68.350 -0.094 0.639 -0.630 0.264 C3_ C4_ #15 C5_ #16 H51_ 1 1 1 5 0 171.520 0.003 0.639 -0.630 0.264 C4_ C3_ #14 C2_ #13 O2_ 1 1 1 6 0 -155.511 0.442 -0.688 1.757 0.477 C4_ C3_ #14 C2_ #13 H2_ 1 1 1 5 0 84.316 -0.179 0.639 -0.630 0.264 C4_ C3_ #14 O3_ #19 H32 1 1 6 21 0 157.145 0.116 0.000 0.270 0.237 C4_ C5_ #16 O5_ #20 H52 1 1 6 21 0 65.393 0.228 0.000 0.270 0.237 C4_ O4_ #17 C1_ #12 H1_ 1 6 1 5 0 96.802 0.951 0.571 0.319 0.570 C5_ C4_ #15 C3_ #14 O3_ 1 1 1 6 0 148.063 0.702 -0.688 1.757 0.477 C5_ C4_ #15 C3_ #14 H3_ 1 1 1 5 0 27.992 0.609 0.639 -0.630 0.264 O4_ C1_ #12 C2_ #13 O2_ 6 1 1 6 0 154.264 0.658 0.408 1.397 0.961 O4_ C1_ #12 C2_ #13 H2_ 6 1 1 5 0 -81.261 0.748 -0.654 1.072 0.279 O4_ C4_ #15 C3_ #14 O3_ 6 1 1 6 0 -92.163 2.126 0.408 1.397 0.961 O4_ C4_ #15 C3_ #14 H3_ 6 1 1 5 0 147.766 0.410 -0.654 1.072 0.279 O4_ C4_ #15 C5_ #16 O5_ 6 1 1 6 0 -67.772 1.517 0.408 1.397 0.961 O4_ C4_ #15 C5_ #16 H5_ 6 1 1 5 0 172.639 0.025 -0.654 1.072 0.279 O4_ C4_ #15 C5_ #16 H51_ 6 1 1 5 0 52.508 0.159 -0.654 1.072 0.279 O2_ C2_ #13 C1_ #12 H1_ 6 1 1 5 0 36.948 -0.111 -0.654 1.072 0.279 O2_ C2_ #13 C3_ #14 O3_ 6 1 1 6 0 -39.137 1.178 0.408 1.397 0.961 O2_ C2_ #13 C3_ #14 H3_ 6 1 1 5 0 79.871 0.723 -0.654 1.072 0.279 O3_ C3_ #14 C2_ #13 H2_ 6 1 1 5 0 -159.310 0.187 -0.654 1.072 0.279 O3_ C3_ #14 C4_ #15 H4_ 6 1 1 5 0 24.457 -0.261 -0.654 1.072 0.279 O5_ C5_ #16 C4_ #15 H4_ 6 1 1 5 0 176.122 0.007 -0.654 1.072 0.279 H1_ C1_ #12 C2_ #13 H2_ 5 1 1 5 0 161.423 -0.065 0.284 -1.386 0.314 H2_ C2_ #13 C3_ #14 H3_ 5 1 1 5 0 -40.302 -0.253 0.284 -1.386 0.314 H2_ C2_ #13 O2_ #18 H22 5 1 6 21 0 -46.844 0.394 0.596 -0.276 0.346 H3_ C3_ #14 C4_ #15 H4_ 5 1 1 5 0 -95.614 -1.042 0.284 -1.386 0.314 H3_ C3_ #14 O3_ #19 H32 5 1 6 21 0 -78.412 0.167 0.596 -0.276 0.346 H4_ C4_ #15 C5_ #16 H5_ 5 1 1 5 0 56.533 -0.742 0.284 -1.386 0.314 H4_ C4_ #15 C5_ #16 H51_ 5 1 1 5 0 -63.597 -0.904 0.284 -1.386 0.314 H5_ C5_ #16 O5_ #20 H52 5 1 6 21 0 -173.469 0.008 0.596 -0.276 0.346 H51_ C5_ #16 O5_ #20 H52 5 1 6 21 0 -56.687 0.272 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 13.6803 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 47.592 26.015 65.664 -39.649 18.912 2.665 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.635 5.036 7.212 -2.176 1.114 4.055 0.068 C5 #5 C2 #2 2.678 4.678 6.738 -2.060 5.671 4.095 0.067 C6 #6 N3 #3 2.952 0.926 1.754 -0.828 -28.006 3.892 0.069 N7 #7 N1 #1 3.669 -0.069 0.098 -0.167 17.760 3.767 0.070 N7 #7 C2 #2 4.024 -0.061 0.034 -0.095 -20.272 3.823 0.067 N7 #7 N3 #3 3.601 -0.069 0.104 -0.173 22.212 3.709 0.071 C8 #8 N1 #1 4.398 -0.056 0.024 -0.080 -1.278 4.055 0.068 C8 #8 C2 #2 4.346 -0.060 0.031 -0.091 1.213 4.095 0.067 C8 #8 N3 #3 3.533 0.018 0.323 -0.305 -1.461 4.015 0.066 C8 #8 C6 #6 3.541 0.056 0.401 -0.345 1.483 4.095 0.067 N9 #9 N1 #1 3.979 -0.071 0.063 -0.134 -1.840 3.938 0.072 N9 #9 C2 #2 3.514 0.015 0.331 -0.317 1.464 3.984 0.070 N9 #9 C6 #6 3.557 -0.006 0.287 -0.293 1.926 3.984 0.070 C1 #10 N3 #3 3.713 -0.065 0.116 -0.181 -14.073 3.867 0.069 C1 #10 C4 #4 4.089 -0.066 0.064 -0.130 -0.758 4.075 0.067 C1 #10 C5 #5 3.694 -0.025 0.227 -0.252 3.467 4.075 0.067 N6 #11 C2 #2 3.675 -0.058 0.142 -0.201 -25.005 3.892 0.069 N6 #11 N3 #3 4.241 -0.052 0.017 -0.069 37.886 3.789 0.072 N6 #11 C4 #4 3.623 -0.020 0.239 -0.259 1.475 4.015 0.066 N6 #11 N7 #7 2.950 0.469 1.101 -0.632 39.893 3.709 0.071 N6 #11 C8 #8 4.191 -0.062 0.038 -0.100 -2.429 4.015 0.066 N6 #11 C1 #10 2.877 1.200 2.141 -0.941 -26.700 3.867 0.069 C1_ #12 C2 #2 4.360 -0.053 0.019 -0.072 17.745 3.961 0.068 C1_ #12 N3 #3 3.087 0.427 1.025 -0.598 -24.493 3.867 0.069 C1_ #12 C5 #5 3.597 0.012 0.312 -0.300 5.164 4.075 0.067 C1_ #12 N7 #7 3.621 -0.061 0.122 -0.183 -20.544 3.795 0.067 C2_ #13 N3 #3 3.374 0.036 0.373 -0.337 -15.640 3.867 0.069 C2_ #13 C4 #4 3.207 0.520 1.149 -0.630 -0.548 4.075 0.067 C2_ #13 C5 #5 4.355 -0.058 0.028 -0.086 2.980 4.075 0.067 C2_ #13 C8 #8 3.564 0.030 0.349 -0.319 0.704 4.075 0.067 C3_ #14 N3 #3 4.257 -0.054 0.020 -0.074 -12.434 3.867 0.069 C3_ #14 C4 #4 4.353 -0.058 0.028 -0.086 -0.541 4.075 0.067 C3_ #14 N9 #9 3.656 -0.045 0.191 -0.236 0.896 3.961 0.070 C4_ #15 N3 #3 3.875 -0.069 0.068 -0.137 -13.646 3.867 0.069 C4_ #15 C4 #4 4.096 -0.066 0.062 -0.129 -0.574 4.075 0.067 C4_ #15 N9 #9 3.539 -0.007 0.284 -0.291 0.925 3.961 0.070 C5_ #16 N3 #3 3.670 -0.061 0.134 -0.195 -14.398 3.867 0.069 C5_ #16 C4 #4 4.371 -0.057 0.027 -0.084 -0.538 4.075 0.067 C5_ #16 N9 #9 4.285 -0.058 0.025 -0.083 1.021 3.961 0.070 C5_ #16 C1_ #12 3.425 0.043 0.379 -0.336 10.749 3.938 0.068 C5_ #16 C2_ #13 3.292 0.166 0.601 -0.435 5.843 3.938 0.068 O4_ #17 C2 #2 4.394 -0.042 0.010 -0.052 -18.414 3.799 0.067 O4_ #17 N3 #3 3.143 0.100 0.507 -0.407 33.549 3.682 0.073 O4_ #17 C4 #4 3.019 0.717 1.416 -0.699 1.163 3.936 0.063 O4_ #17 C5 #5 4.216 -0.054 0.026 -0.080 -6.155 3.936 0.063 O4_ #17 C8 #8 3.500 0.000 0.270 -0.269 -1.434 3.936 0.063 O2_ #18 C4 #4 4.071 -0.060 0.041 -0.101 1.403 3.936 0.063 O2_ #18 C8 #8 3.860 -0.062 0.080 -0.142 -2.108 3.936 0.063 O2_ #18 N9 #9 3.225 0.113 0.517 -0.404 -2.461 3.799 0.070 O2_ #18 C4_ #15 3.648 -0.065 0.103 -0.169 -12.822 3.771 0.068 O2_ #18 O4_ #17 3.641 -0.074 0.057 -0.131 25.692 3.558 0.076 O3_ #19 N9 #9 4.344 -0.046 0.012 -0.058 -2.446 3.799 0.070 O3_ #19 C1_ #12 2.928 0.650 1.350 -0.700 -30.457 3.771 0.068 O3_ #19 C5_ #16 3.730 -0.068 0.078 -0.146 -12.544 3.771 0.068 O3_ #19 O4_ #17 3.140 0.015 0.359 -0.344 29.729 3.558 0.076 O3_ #19 O2_ #18 2.642 1.351 2.398 -1.047 42.777 3.558 0.076 O5_ #20 C2 #2 3.662 -0.064 0.107 -0.171 -26.768 3.799 0.067 O5_ #20 N3 #3 2.791 0.984 1.859 -0.875 45.789 3.682 0.073 O5_ #20 C4 #4 3.770 -0.058 0.108 -0.166 1.513 3.936 0.063 O5_ #20 N9 #9 4.032 -0.062 0.032 -0.094 -2.633 3.799 0.070 O5_ #20 C1_ #12 3.514 -0.050 0.165 -0.215 -33.932 3.771 0.068 O5_ #20 C2_ #13 3.108 0.229 0.707 -0.477 -20.023 3.771 0.068 O5_ #20 C3_ #14 2.920 0.676 1.388 -0.712 -15.964 3.771 0.068 O5_ #20 O4_ #17 2.936 0.251 0.782 -0.532 31.760 3.558 0.076 H21 #21 C4 #4 3.222 0.039 0.181 -0.142 -0.117 3.793 0.025 H21 #21 C5 #5 3.778 -0.025 0.026 -0.050 0.735 3.793 0.025 H21 #21 C6 #6 3.389 -0.021 0.066 -0.086 2.546 3.633 0.027 H21 #21 C1 #10 2.576 0.775 1.262 -0.488 2.100 3.599 0.028 H21 #21 O5_ #20 3.615 -0.029 0.012 -0.041 -3.697 3.325 0.035 H81 #22 C4 #4 3.241 0.033 0.169 -0.137 -0.291 3.793 0.025 H81 #22 C5 #5 3.174 0.059 0.215 -0.157 1.636 3.793 0.025 H81 #22 C1_ #12 2.795 0.269 0.558 -0.289 7.034 3.599 0.028 H81 #22 C2_ #13 3.870 -0.024 0.011 -0.035 3.558 3.599 0.028 H61 #23 C5 #5 2.341 1.332 2.031 -0.700 5.883 3.403 0.031 H61 #23 N7 #7 2.387 -0.017 0.032 -0.048 -30.816 2.494 0.018 H61 #23 C8 #8 3.702 -0.026 0.011 -0.036 1.292 3.403 0.031 H1_ #24 C4 #4 3.370 0.001 0.107 -0.106 0.000 3.793 0.025 H1_ #24 C8 #8 2.562 1.257 1.873 -0.616 0.000 3.793 0.025 H1_ #24 C3_ #14 2.759 0.324 0.639 -0.314 0.000 3.599 0.028 H1_ #24 C4_ #15 2.871 0.175 0.419 -0.243 0.000 3.599 0.028 H1_ #24 O2_ #18 2.618 0.273 0.606 -0.333 0.000 3.325 0.035 H1_ #24 O3_ #19 2.780 0.086 0.312 -0.226 0.000 3.325 0.035 H1_ #24 H81 #22 2.401 0.107 0.278 -0.172 0.000 2.970 0.022 H2_ #25 C2 #2 3.863 -0.024 0.012 -0.037 0.000 3.633 0.027 H2_ #25 N3 #3 2.749 0.238 0.530 -0.292 0.000 3.489 0.031 H2_ #25 C4 #4 2.905 0.288 0.565 -0.277 0.000 3.793 0.025 H2_ #25 C8 #8 3.854 -0.024 0.020 -0.044 0.000 3.793 0.025 H2_ #25 N9 #9 2.687 0.528 0.927 -0.399 0.000 3.633 0.028 H2_ #25 C4_ #15 2.840 0.209 0.470 -0.261 0.000 3.599 0.028 H2_ #25 C5_ #16 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028 H2_ #25 O4_ #17 2.855 0.039 0.229 -0.190 0.000 3.325 0.035 H2_ #25 O3_ #19 3.331 -0.035 0.034 -0.070 0.000 3.325 0.035 H2_ #25 O5_ #20 2.575 0.352 0.722 -0.370 0.000 3.325 0.035 H2_ #25 H1_ #24 3.087 -0.020 0.013 -0.034 0.000 2.970 0.022 H3_ #26 C1_ #12 3.328 -0.019 0.075 -0.094 0.000 3.599 0.028 H3_ #26 C5_ #16 2.685 0.469 0.843 -0.374 0.000 3.599 0.028 H3_ #26 O4_ #17 3.326 -0.035 0.035 -0.070 0.000 3.325 0.035 H3_ #26 O2_ #18 2.897 0.020 0.194 -0.173 0.000 3.325 0.035 H3_ #26 O5_ #20 2.867 0.033 0.219 -0.185 0.000 3.325 0.035 H3_ #26 H2_ #25 2.442 0.076 0.230 -0.154 0.000 2.970 0.022 H4_ #27 C1_ #12 3.049 0.048 0.213 -0.165 0.000 3.599 0.028 H4_ #27 C2_ #13 3.281 -0.013 0.089 -0.103 0.000 3.599 0.028 H4_ #27 O3_ #19 2.486 0.571 1.034 -0.463 0.000 3.325 0.035 H4_ #27 O5_ #20 3.376 -0.035 0.029 -0.064 0.000 3.325 0.035 H4_ #27 H3_ #26 2.811 -0.019 0.043 -0.062 0.000 2.970 0.022 H5_ #28 C3_ #14 2.882 0.164 0.402 -0.238 0.000 3.599 0.028 H5_ #28 O4_ #17 3.371 -0.035 0.030 -0.065 0.000 3.325 0.035 H5_ #28 H3_ #26 2.648 -0.001 0.090 -0.091 0.000 2.970 0.022 H5_ #28 H4_ #27 2.468 0.061 0.205 -0.144 0.000 2.970 0.022 H51_ #29 N3 #3 3.786 -0.026 0.011 -0.036 0.000 3.489 0.031 H51_ #29 C1_ #12 3.882 -0.024 0.011 -0.034 0.000 3.599 0.028 H51_ #29 C3_ #14 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028 H51_ #29 O4_ #17 2.626 0.260 0.587 -0.327 0.000 3.325 0.035 H51_ #29 H4_ #27 2.523 0.034 0.159 -0.125 0.000 2.970 0.022 H1 #30 C2 #2 3.161 0.017 0.153 -0.136 0.000 3.633 0.027 H1 #30 C5 #5 4.061 -0.021 0.010 -0.031 0.000 3.793 0.025 H1 #30 C6 #6 2.747 0.384 0.720 -0.336 0.000 3.633 0.027 H1 #30 N6 #11 2.910 0.080 0.283 -0.203 0.000 3.489 0.031 H2 #31 C2 #2 3.215 0.003 0.125 -0.122 0.000 3.633 0.027 H2 #31 C5 #5 4.048 -0.021 0.011 -0.032 0.000 3.793 0.025 H2 #31 C6 #6 2.705 0.470 0.840 -0.370 0.000 3.633 0.027 H2 #31 N6 #11 2.818 0.156 0.405 -0.249 0.000 3.489 0.031 H3 #32 C2 #2 2.572 0.859 1.371 -0.512 0.000 3.633 0.027 H3 #32 C6 #6 3.366 -0.019 0.072 -0.090 0.000 3.633 0.027 H3 #32 H21 #21 2.196 0.403 0.707 -0.304 0.000 2.970 0.022 H22 #33 C8 #8 3.536 -0.030 0.019 -0.049 1.352 3.403 0.031 H22 #33 N9 #9 3.085 -0.026 0.079 -0.105 2.016 3.299 0.034 H22 #33 C1_ #12 2.796 0.045 0.230 -0.185 18.747 3.276 0.033 H22 #33 C3_ #14 3.250 -0.033 0.037 -0.070 8.454 3.276 0.033 H22 #33 H2_ #25 2.211 0.149 0.341 -0.192 0.000 2.792 0.021 H32 #34 C1_ #12 3.169 -0.032 0.050 -0.082 22.101 3.276 0.033 H32 #34 C2_ #13 2.403 0.683 1.174 -0.491 11.372 3.276 0.033 H32 #34 C4_ #15 3.218 -0.033 0.041 -0.074 8.535 3.276 0.033 H32 #34 O2_ #18 2.085 0.036 0.149 -0.113 -42.315 2.469 0.019 H32 #34 H1_ #24 2.943 -0.019 0.011 -0.030 0.000 2.792 0.021 H32 #34 H3_ #26 2.375 0.032 0.153 -0.121 0.000 2.792 0.021 H52 #35 C2 #2 2.782 0.064 0.262 -0.198 20.636 3.299 0.033 H52 #35 N3 #3 1.848 0.444 0.735 -0.291 -40.313 2.561 0.018 H52 #35 C4 #4 2.871 0.061 0.250 -0.189 -1.164 3.403 0.031 H52 #35 N9 #9 3.309 -0.034 0.033 -0.067 1.882 3.299 0.034 H52 #35 C1_ #12 3.096 -0.028 0.068 -0.096 22.615 3.276 0.033 H52 #35 C2_ #13 3.006 -0.019 0.097 -0.116 12.171 3.276 0.033 H52 #35 C3_ #14 3.217 -0.033 0.042 -0.074 11.383 3.276 0.033 H52 #35 C4_ #15 2.640 0.172 0.440 -0.268 10.368 3.276 0.033 H52 #35 H21 #21 2.905 -0.020 0.013 -0.033 2.697 2.792 0.021 H52 #35 H2_ #25 2.434 0.012 0.115 -0.103 0.000 2.792 0.021 H52 #35 H5_ #28 2.842 -0.021 0.017 -0.038 0.000 2.792 0.021 H52 #35 H51_ #29 2.249 0.112 0.284 -0.172 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-(2-AMINO-6-PURINYL)PYRIDINIUM CHLORIDE DIHYDRATE 981051414 New Structure Name/Conformational Index: FUCWOP RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 5 4 EXOCYCLIC MULT BOND 6 7 SUBRING 2 ALSO RECOGNIZED AS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C2 #2 CB N2 #3 NC=N N3 #4 NPYD C4 #5 C5A C5 #6 C5B C6 #7 CB N7 #8 N5B C8 #9 C5A N9 #10 NPYL N11 #11 NPD+ C12 #12 CB C13 #13 CB C14 #14 CB C15 #15 CB C16 #16 CB H21 #17 HNCN H22 #18 HNCN H8 #19 HC H9 #20 HPYL H12 #21 HC H13 #22 HC H14 #23 HC H15 #24 HC H16 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C2 #2 37 N2 #3 40 N3 #4 38 C4 #5 63 C5 #6 64 C6 #7 37 N7 #8 66 C8 #9 63 N9 #10 39 N11 #11 58 C12 #12 37 C13 #13 37 C14 #14 37 C15 #15 37 C16 #16 37 H21 #17 28 H22 #18 28 H8 #19 5 H9 #20 23 H12 #21 5 H13 #22 5 H14 #23 5 H15 #24 5 H16 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 N2 #3 0.000 N3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 N7 #8 0.000 C8 #9 0.000 N9 #10 0.000 N11 #11 1.000 C12 #12 0.000 C13 #13 0.000 C14 #14 0.000 C15 #15 0.000 C16 #16 0.000 H21 #17 0.000 H22 #18 0.000 H8 #19 0.000 H9 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.000 H16 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C2 #2 0.720 N2 #3 -0.900 N3 #4 -0.567 C4 #5 0.105 C5 #6 0.227 C6 #7 0.671 N7 #8 -0.565 C8 #9 0.037 N9 #10 0.033 N11 #11 -0.083 C12 #12 0.211 C13 #13 -0.150 C14 #14 -0.150 C15 #15 -0.150 C16 #16 0.211 H21 #17 0.400 H22 #18 0.400 H8 #19 0.150 H9 #20 0.270 H12 #21 0.150 H13 #22 0.150 H14 #23 0.150 H15 #24 0.150 H16 #25 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -33.35462 Bond Stretching 2.83334 Angle Bending 10.41906 Out-of-Plane Bending 0.38346 Stretch-Bend 1.22085 Bond Torsion Rotatable Bonds 2.17697 Ring Bonds 0.02628 Total Torsion 2.20325 Nonbonded vdW Repulsion 62.36345 vdW Attraction -27.60549 Net vdW 34.75797 Electrostatic -85.17254 RMS gradient = 3.35E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 38 37 0 1.342 1.333 0.009 0.032 5.737 N1 #1 C6 #7 38 37 0 1.357 1.333 0.024 0.222 5.737 C2 #2 N2 #3 37 40 0 1.371 1.398 -0.027 0.336 6.168 C2 #2 N3 #4 37 38 0 1.335 1.333 0.002 0.002 5.737 N2 #3 H21 #17 40 28 0 1.012 1.018 -0.006 0.015 6.576 N2 #3 H22 #18 40 28 0 1.009 1.018 -0.009 0.043 6.576 N3 #4 C4 #5 38 63 0 1.335 1.330 0.005 0.014 7.299 C4 #5 C5 #6 63 64 0 1.381 1.377 0.004 0.010 7.118 C4 #5 N9 #10 63 39 0 1.365 1.364 0.001 0.001 6.301 C5 #6 C6 #7 64 37 0 1.396 1.379 0.017 0.120 6.161 C5 #6 N7 #8 64 66 0 1.378 1.369 0.009 0.028 4.456 C6 #7 N11 #11 37 58 1 1.453 1.414 0.039 0.513 5.055 N7 #8 C8 #9 66 63 0 1.319 1.313 0.006 0.019 8.326 C8 #9 N9 #10 63 39 0 1.369 1.364 0.005 0.011 6.301 C8 #9 H8 #19 63 5 0 1.084 1.080 0.004 0.007 5.531 N9 #10 H9 #20 39 23 0 1.012 1.012 0.000 0.000 7.112 N11 #11 C12 #12 58 37 0 1.357 1.326 0.031 0.488 7.432 N11 #11 C16 #16 58 37 0 1.360 1.326 0.034 0.571 7.432 C12 #12 C13 #13 37 37 0 1.394 1.374 0.020 0.153 5.573 C12 #12 H12 #21 37 5 0 1.084 1.084 0.000 0.000 5.306 C13 #13 C14 #14 37 37 0 1.385 1.374 0.011 0.050 5.573 C13 #13 H13 #22 37 5 0 1.089 1.084 0.005 0.008 5.306 C14 #14 C15 #15 37 37 0 1.385 1.374 0.011 0.045 5.573 C14 #14 H14 #23 37 5 0 1.089 1.084 0.005 0.009 5.306 C15 #15 C16 #16 37 37 0 1.392 1.374 0.018 0.126 5.573 C15 #15 H15 #24 37 5 0 1.088 1.084 0.004 0.007 5.306 C16 #16 H16 #25 37 5 0 1.088 1.084 0.004 0.005 5.306 TOTAL BOND STRAIN ENERGY = 2.8333 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 118.672 115.406 3.266 0.248 1.085 N1 C2 #2 N2 38 37 40 0 117.029 123.755 -6.726 1.063 1.024 N1 C2 #2 N3 38 37 38 0 126.045 128.938 -2.893 0.136 0.725 N2 C2 #2 N3 40 37 38 0 116.926 123.755 -6.829 1.097 1.024 C2 N2 #3 H21 37 40 28 0 112.746 110.288 2.458 0.086 0.662 C2 N2 #3 H22 37 40 28 0 114.996 110.288 4.708 0.311 0.662 H21 N2 #3 H22 28 40 28 0 117.259 109.160 8.099 0.760 0.560 C2 N3 #4 C4 37 38 63 0 113.218 110.181 3.037 0.243 1.230 N3 C4 #5 C5 38 63 64 0 127.222 126.513 0.709 0.010 0.910 N3 C4 #5 N9 38 63 39 0 126.961 124.814 2.147 0.102 1.022 C5 C4 #5 N9 64 63 39 0 105.816 107.255 -1.439 0.037 0.813 C4 C5 #6 C6 63 64 37 0 114.753 117.966 -3.213 0.210 0.906 C4 C5 #6 N7 63 64 66 0 110.009 111.621 -1.612 0.060 1.038 C6 C5 #6 N7 37 64 66 0 135.237 130.337 4.900 0.430 0.845 N1 C6 #7 C5 38 37 64 0 120.075 116.605 3.470 0.276 1.070 N1 C6 #7 N11 38 37 58 1 115.833 111.356 4.477 0.535 1.257 C5 C6 #7 N11 64 37 58 1 124.092 113.166 10.926 2.678 1.108 C5 N7 #8 C8 64 66 63 0 105.315 103.779 1.536 0.062 1.206 N7 C8 #9 N9 66 63 39 0 111.762 110.865 0.897 0.018 1.012 N7 C8 #9 H8 66 63 5 0 126.118 125.134 0.984 0.014 0.643 N9 C8 #9 H8 39 63 5 0 122.120 121.127 0.993 0.013 0.617 C4 N9 #10 C8 63 39 63 0 107.099 109.599 -2.500 0.161 1.152 C4 N9 #10 H9 63 39 23 0 125.816 127.770 -1.954 0.047 0.551 C8 N9 #10 H9 63 39 23 0 127.084 127.770 -0.686 0.006 0.551 C6 N11 #11 C12 37 58 37 1 122.001 118.260 3.741 0.310 1.036 C6 N11 #11 C16 37 58 37 1 118.833 118.260 0.573 0.007 1.036 C12 N11 #11 C16 37 58 37 0 119.166 122.710 -3.544 0.281 0.996 N11 C12 #12 C13 58 37 37 0 121.166 120.052 1.114 0.027 1.014 N11 C12 #12 H12 58 37 5 0 119.940 113.316 6.624 0.641 0.699 C13 C12 #12 H12 37 37 5 0 118.892 120.571 -1.679 0.035 0.563 C12 C13 #13 C14 37 37 37 0 119.781 119.977 -0.196 0.001 0.669 C12 C13 #13 H13 37 37 5 0 120.016 120.571 -0.555 0.004 0.563 C14 C13 #13 H13 37 37 5 0 120.203 120.571 -0.368 0.002 0.563 C13 C14 #14 C15 37 37 37 0 118.897 119.977 -1.080 0.017 0.669 C13 C14 #14 H14 37 37 5 0 120.535 120.571 -0.036 0.000 0.563 C15 C14 #14 H14 37 37 5 0 120.568 120.571 -0.003 0.000 0.563 C14 C15 #15 C16 37 37 37 0 119.577 119.977 -0.400 0.002 0.669 C14 C15 #15 H15 37 37 5 0 120.270 120.571 -0.301 0.001 0.563 C16 C15 #15 H15 37 37 5 0 120.152 120.571 -0.419 0.002 0.563 N11 C16 #16 C15 58 37 37 0 121.413 120.052 1.361 0.041 1.014 N11 C16 #16 H16 58 37 5 0 118.779 113.316 5.463 0.440 0.699 C15 C16 #16 H16 37 37 5 0 119.807 120.571 -0.764 0.007 0.563 TOTAL ANGLE STRAIN ENERGY = 10.4191 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 37 38 37 0 118.672 3.266 0.009 -0.025 -0.342 C6 N1 #1 C2 37 38 37 0 118.672 3.266 0.024 -0.067 -0.342 N1 C2 #2 N2 38 37 40 0 117.029 -6.726 0.009 -0.045 0.300 N2 C2 #2 N1 40 37 38 0 117.029 -6.726 -0.027 0.136 0.300 N1 C2 #2 N3 38 37 38 0 126.045 -2.893 0.009 0.033 -0.516 N3 C2 #2 N1 38 37 38 0 126.045 -2.893 0.002 0.009 -0.516 N2 C2 #2 N3 40 37 38 0 116.926 -6.829 -0.027 0.138 0.300 N3 C2 #2 N2 38 37 40 0 116.926 -6.829 0.002 -0.013 0.300 C2 N2 #3 H21 37 40 28 0 112.746 2.458 -0.027 -0.070 0.423 H21 N2 #3 C2 28 40 37 0 112.746 2.458 -0.006 -0.006 0.186 C2 N2 #3 H22 37 40 28 0 114.996 4.708 -0.027 -0.134 0.423 H22 N2 #3 C2 28 40 37 0 114.996 4.708 -0.009 -0.021 0.186 H21 N2 #3 H22 28 40 28 0 117.259 8.099 -0.006 -0.011 0.094 H22 N2 #3 H21 28 40 28 0 117.259 8.099 -0.009 -0.018 0.094 C2 N3 #4 C4 37 38 63 0 113.218 3.037 0.002 0.006 0.300 C4 N3 #4 C2 63 38 37 0 113.218 3.037 0.005 0.012 0.300 N3 C4 #5 C5 38 63 64 0 127.222 0.709 0.005 0.003 0.300 C5 C4 #5 N3 64 63 38 0 127.222 0.709 0.004 0.002 0.300 N3 C4 #5 N9 38 63 39 0 126.961 2.147 0.005 0.008 0.300 N9 C4 #5 N3 39 63 38 0 126.961 2.147 0.001 0.002 0.300 C5 C4 #5 N9 64 63 39 0 105.816 -1.439 0.004 -0.006 0.409 N9 C4 #5 C5 39 63 64 0 105.816 -1.439 0.001 -0.002 0.422 C4 C5 #6 C6 63 64 37 0 114.753 -3.213 0.004 -0.011 0.299 C6 C5 #6 C4 37 64 63 0 114.753 -3.213 0.017 -0.008 0.059 C4 C5 #6 N7 63 64 66 0 110.009 -1.612 0.004 -0.003 0.171 N7 C5 #6 C4 66 64 63 0 110.009 -1.612 0.009 -0.003 0.078 C6 C5 #6 N7 37 64 66 0 135.237 4.900 0.017 0.062 0.300 N7 C5 #6 C6 66 64 37 0 135.237 4.900 0.009 0.035 0.300 N1 C6 #7 C5 38 37 64 0 120.075 3.470 0.024 0.062 0.300 C5 C6 #7 N1 64 37 38 0 120.075 3.470 0.017 0.044 0.300 N1 C6 #7 N11 38 37 58 2 115.833 4.477 0.024 0.080 0.300 N11 C6 #7 N1 58 37 38 2 115.833 4.477 0.039 0.132 0.300 C5 C6 #7 N11 64 37 58 1 124.092 10.926 0.017 0.138 0.300 N11 C6 #7 C5 58 37 64 1 124.092 10.926 0.039 0.321 0.300 C5 N7 #8 C8 64 66 63 0 105.315 1.536 0.009 -0.006 -0.173 C8 N7 #8 C5 63 66 64 0 105.315 1.536 0.006 0.005 0.213 N7 C8 #9 N9 66 63 39 0 111.762 0.897 0.006 0.007 0.525 N9 C8 #9 N7 39 63 66 0 111.762 0.897 0.005 0.005 0.436 N7 C8 #9 H8 66 63 5 0 126.118 0.984 0.006 0.006 0.464 H8 C8 #9 N7 5 63 66 0 126.118 0.984 0.004 0.001 0.110 N9 C8 #9 H8 39 63 5 0 122.120 0.993 0.005 0.008 0.654 H8 C8 #9 N9 5 63 39 0 122.120 0.993 0.004 0.000 0.009 C4 N9 #10 C8 63 39 63 0 107.099 -2.500 0.001 -0.004 0.469 C8 N9 #10 C4 63 39 63 0 107.099 -2.500 0.005 -0.015 0.469 C4 N9 #10 H9 63 39 23 0 125.816 -1.954 0.001 -0.003 0.422 H9 N9 #10 C4 23 39 63 0 125.816 -1.954 0.000 0.000 -0.131 C8 N9 #10 H9 63 39 23 0 127.084 -0.686 0.005 -0.004 0.422 H9 N9 #10 C8 23 39 63 0 127.084 -0.686 0.000 0.000 -0.131 C6 N11 #11 C12 37 58 37 1 122.001 3.741 0.039 0.110 0.300 C12 N11 #11 C6 37 58 37 1 122.001 3.741 0.031 0.088 0.300 C6 N11 #11 C16 37 58 37 1 118.833 0.573 0.039 0.017 0.300 C16 N11 #11 C6 37 58 37 1 118.833 0.573 0.034 0.015 0.300 C12 N11 #11 C16 37 58 37 0 119.166 -3.544 0.031 -0.083 0.300 C16 N11 #11 C12 37 58 37 0 119.166 -3.544 0.034 -0.090 0.300 N11 C12 #12 C13 58 37 37 0 121.166 1.114 0.031 0.026 0.300 C13 C12 #12 N11 37 37 58 0 121.166 1.114 0.020 0.017 0.300 N11 C12 #12 H12 58 37 5 0 119.940 6.624 0.031 0.156 0.300 H12 C12 #12 N11 5 37 58 0 119.940 6.624 0.000 -0.001 0.100 C13 C12 #12 H12 37 37 5 0 118.892 -1.679 0.020 -0.021 0.250 H12 C12 #12 C13 5 37 37 0 118.892 -1.679 0.000 0.000 0.279 C12 C13 #13 C14 37 37 37 0 119.781 -0.196 0.020 0.004 -0.411 C14 C13 #13 C12 37 37 37 0 119.781 -0.196 0.011 0.002 -0.411 C12 C13 #13 H13 37 37 5 0 120.016 -0.555 0.020 -0.007 0.250 H13 C13 #13 C12 5 37 37 0 120.016 -0.555 0.005 -0.002 0.279 C14 C13 #13 H13 37 37 5 0 120.203 -0.368 0.011 -0.003 0.250 H13 C13 #13 C14 5 37 37 0 120.203 -0.368 0.005 -0.001 0.279 C13 C14 #14 C15 37 37 37 0 118.897 -1.080 0.011 0.013 -0.411 C15 C14 #14 C13 37 37 37 0 118.897 -1.080 0.011 0.012 -0.411 C13 C14 #14 H14 37 37 5 0 120.535 -0.036 0.011 0.000 0.250 H14 C14 #14 C13 5 37 37 0 120.535 -0.036 0.005 0.000 0.279 C15 C14 #14 H14 37 37 5 0 120.568 -0.003 0.011 0.000 0.250 H14 C14 #14 C15 5 37 37 0 120.568 -0.003 0.005 0.000 0.279 C14 C15 #15 C16 37 37 37 0 119.577 -0.400 0.011 0.004 -0.411 C16 C15 #15 C14 37 37 37 0 119.577 -0.400 0.018 0.007 -0.411 C14 C15 #15 H15 37 37 5 0 120.270 -0.301 0.011 -0.002 0.250 H15 C15 #15 C14 5 37 37 0 120.270 -0.301 0.004 -0.001 0.279 C16 C15 #15 H15 37 37 5 0 120.152 -0.419 0.018 -0.005 0.250 H15 C15 #15 C16 5 37 37 0 120.152 -0.419 0.004 -0.001 0.279 N11 C16 #16 C15 58 37 37 0 121.413 1.361 0.034 0.035 0.300 C15 C16 #16 N11 37 37 58 0 121.413 1.361 0.018 0.019 0.300 N11 C16 #16 H16 58 37 5 0 118.779 5.463 0.034 0.139 0.300 H16 C16 #16 N11 5 37 58 0 118.779 5.463 0.004 0.005 0.100 C15 C16 #16 H16 37 37 5 0 119.807 -0.764 0.018 -0.009 0.250 H16 C16 #16 C15 5 37 37 0 119.807 -0.764 0.004 -0.002 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2208 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C2 N2 N3 #4 38 37 40 38 0.122 0.000 0.035 N1 C2 N3 N2 #3 38 37 38 40 -0.134 0.000 0.035 N2 C2 N3 N1 #1 40 37 38 38 0.121 0.000 0.035 C2 N2 H21 H22 #18 37 40 28 28 -37.314 0.122 0.004 C2 N2 H22 H21 #17 37 40 28 28 38.084 0.127 0.004 H21 N2 H22 C2 #2 28 40 28 37 -38.968 0.133 0.004 N3 C4 C5 N9 #10 38 63 64 39 0.280 0.000 0.050 N3 C4 N9 C5 #6 38 63 39 64 -0.279 0.000 0.050 C5 C4 N9 N3 #4 64 63 39 38 0.231 0.000 0.050 C4 C5 C6 N7 #8 63 64 37 66 0.208 0.000 0.040 C4 C5 N7 C6 #7 63 64 66 37 -0.201 0.000 0.040 C6 C5 N7 C4 #5 37 64 66 63 0.268 0.000 0.040 N1 C6 C5 N11 #11 38 37 64 58 -0.220 0.000 0.035 N1 C6 N11 C5 #6 38 37 58 64 0.212 0.000 0.035 C5 C6 N11 N1 #1 64 37 58 38 -0.230 0.000 0.035 N7 C8 N9 H8 #19 66 63 39 5 0.000 0.000 0.068 N7 C8 H8 N9 #10 66 63 5 39 0.064 0.000 0.068 N9 C8 H8 N7 #8 39 63 5 66 -0.061 0.000 0.068 C4 N9 C8 H9 #20 63 39 63 23 0.309 0.000 -0.014 C4 N9 H9 C8 #9 63 39 23 63 -0.364 0.000 -0.014 C8 N9 H9 C4 #5 63 39 23 63 0.370 0.000 -0.014 C6 N11 C12 C16 #16 37 58 37 37 -0.094 0.000 0.025 C6 N11 C16 C12 #12 37 58 37 37 0.091 0.000 0.025 C12 N11 C16 C6 #7 37 58 37 37 -0.091 0.000 0.025 N11 C12 C13 H12 #21 58 37 37 5 -0.405 0.000 0.035 N11 C12 H12 C13 #13 58 37 5 37 0.400 0.000 0.035 C13 C12 H12 N11 #11 37 37 5 58 -0.395 0.000 0.035 C12 C13 C14 H13 #22 37 37 37 5 0.000 0.000 0.015 C12 C13 H13 C14 #14 37 37 5 37 0.000 0.000 0.015 C14 C13 H13 C12 #12 37 37 5 37 0.000 0.000 0.015 C13 C14 C15 H14 #23 37 37 37 5 0.000 0.000 0.015 C13 C14 H14 C15 #15 37 37 5 37 0.000 0.000 0.015 C15 C14 H14 C13 #13 37 37 5 37 0.000 0.000 0.015 C14 C15 C16 H15 #24 37 37 37 5 0.108 0.000 0.015 C14 C15 H15 C16 #16 37 37 5 37 -0.109 0.000 0.015 C16 C15 H15 C14 #14 37 37 5 37 0.109 0.000 0.015 N11 C16 C15 H16 #25 58 37 37 5 -0.312 0.000 0.035 N11 C16 H16 C15 #15 58 37 5 37 0.304 0.000 0.035 C15 C16 H16 N11 #11 37 37 5 58 -0.307 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3835 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N2 #3 H21 38 37 40 28 0 -162.372 0.367 0.000 4.000 0.000 N1 C2 #2 N2 #3 H22 38 37 40 28 0 -24.348 0.680 0.000 4.000 0.000 N1 C2 #2 N3 #4 C4 38 37 38 63 0 -1.166 0.003 0.000 7.000 0.000 N1 C6 #7 C5 #6 C4 38 37 64 63 0 0.275 0.000 0.000 7.000 0.000 N1 C6 #7 C5 #6 N7 38 37 64 66 0 179.979 0.000 0.000 7.000 0.000 N1 C6 #7 N11 #11 C12 38 37 58 37 1 176.442 0.018 0.000 4.800 0.000 N1 C6 #7 N11 #11 C16 38 37 58 37 1 -3.665 0.020 0.000 4.800 0.000 C2 N1 #1 C6 #7 C5 37 38 37 64 0 -1.026 0.002 0.000 7.000 0.000 C2 N1 #1 C6 #7 N11 37 38 37 58 0 178.729 0.003 0.000 7.000 0.000 C2 N3 #4 C4 #5 C5 37 38 63 64 0 0.311 0.000 0.000 7.000 0.000 C2 N3 #4 C4 #5 N9 37 38 63 39 0 -179.339 0.001 0.000 7.000 0.000 N2 C2 #2 N1 #1 C6 40 37 38 37 0 -178.587 0.004 0.000 7.000 0.000 N2 C2 #2 N3 #4 C4 40 37 38 63 0 178.985 0.002 0.000 7.000 0.000 N3 C2 #2 N1 #1 C6 38 37 38 37 0 1.564 0.005 0.000 7.000 0.000 N3 C2 #2 N2 #3 H21 38 37 40 28 0 17.492 0.361 0.000 4.000 0.000 N3 C2 #2 N2 #3 H22 38 37 40 28 0 155.516 0.687 0.000 4.000 0.000 N3 C4 #5 C5 #6 C6 38 63 64 37 0 0.084 0.000 0.000 7.000 0.000 N3 C4 #5 C5 #6 N7 38 63 64 66 0 -179.694 0.000 0.000 7.000 0.000 N3 C4 #5 N9 #10 C8 38 63 39 63 0 179.670 0.000 0.000 4.000 0.000 N3 C4 #5 N9 #10 H9 38 63 39 23 0 0.051 0.000 0.000 4.000 0.000 C4 C5 #6 C6 #7 N11 63 64 37 58 0 -179.459 0.001 0.000 7.000 0.000 C4 C5 #6 N7 #8 C8 63 64 66 63 0 0.018 0.000 0.000 7.000 0.000 C4 N9 #10 C8 #9 N7 63 39 63 66 0 0.055 0.000 0.000 4.000 0.000 C4 N9 #10 C8 #9 H8 63 39 63 5 0 -179.879 0.000 0.000 4.000 0.000 C5 C4 #5 N9 #10 C8 64 63 39 63 0 -0.041 0.000 0.000 4.000 0.000 C5 C4 #5 N9 #10 H9 64 63 39 23 0 -179.660 0.000 0.000 4.000 0.000 C5 C6 #7 N11 #11 C12 64 37 58 37 1 -3.814 0.021 0.000 4.800 0.000 C5 C6 #7 N11 #11 C16 64 37 58 37 1 176.079 0.022 0.000 4.800 0.000 C5 N7 #8 C8 #9 N9 64 66 63 39 0 -0.044 0.000 0.000 7.000 0.000 C5 N7 #8 C8 #9 H8 64 66 63 5 0 179.886 0.000 0.000 7.000 0.000 C6 C5 #6 C4 #5 N9 37 64 63 39 0 179.793 0.000 0.000 7.000 0.000 C6 C5 #6 N7 #8 C8 37 64 66 63 0 -179.697 0.000 0.000 7.000 0.000 C6 N11 #11 C12 #12 C13 37 58 37 37 0 179.842 0.000 0.000 6.000 0.000 C6 N11 #11 C12 #12 H12 37 58 37 5 0 -0.625 0.001 0.000 6.000 0.000 C6 N11 #11 C16 #16 C15 37 58 37 37 0 -179.852 0.000 0.000 6.000 0.000 C6 N11 #11 C16 #16 H16 37 58 37 5 0 -0.208 0.000 0.000 6.000 0.000 N7 C5 #6 C4 #5 N9 66 64 63 39 0 0.015 0.000 0.000 7.000 0.000 N7 C5 #6 C6 #7 N11 66 64 37 58 0 0.245 0.000 0.000 7.000 0.000 N7 C8 #9 N9 #10 H9 66 63 39 23 0 179.668 0.000 0.000 4.000 0.000 N11 C12 #12 C13 #13 C14 58 37 37 37 0 0.018 0.000 0.000 7.000 0.000 N11 C12 #12 C13 #13 H13 58 37 37 5 0 179.953 0.000 0.000 7.000 0.000 N11 C16 #16 C15 #15 C14 58 37 37 37 0 -0.005 0.000 0.000 7.000 0.000 N11 C16 #16 C15 #15 H15 58 37 37 5 0 179.870 0.000 0.000 7.000 0.000 C12 N11 #11 C16 #16 C15 37 58 37 37 0 0.044 0.000 0.000 6.000 0.000 C12 N11 #11 C16 #16 H16 37 58 37 5 0 179.689 0.000 0.000 6.000 0.000 C12 C13 #13 C14 #14 C15 37 37 37 37 0 0.022 0.000 0.000 7.000 0.000 C12 C13 #13 C14 #14 H14 37 37 37 5 0 -179.967 0.000 0.000 7.000 0.000 C13 C12 #12 N11 #11 C16 37 37 58 37 0 -0.051 0.000 0.000 6.000 0.000 C13 C14 #14 C15 #15 C16 37 37 37 37 0 -0.028 0.000 0.000 7.000 0.000 C13 C14 #14 C15 #15 H15 37 37 37 5 0 -179.903 0.000 0.000 7.000 0.000 C14 C13 #13 C12 #12 H12 37 37 37 5 0 -179.520 0.000 0.000 7.000 0.000 C14 C15 #15 C16 #16 H16 37 37 37 5 0 -179.645 0.000 0.000 7.000 0.000 C15 C14 #14 C13 #13 H13 37 37 37 5 0 -179.913 0.000 0.000 7.000 0.000 C16 N11 #11 C12 #12 H12 37 58 37 5 0 179.482 0.000 0.000 6.000 0.000 C16 C15 #15 C14 #14 H14 37 37 37 5 0 179.961 0.000 0.000 7.000 0.000 H8 C8 #9 N9 #10 H9 5 63 39 23 0 -0.266 0.000 0.000 4.000 0.000 H12 C12 #12 C13 #13 H13 5 37 37 5 0 0.415 0.000 0.000 7.000 0.000 H13 C13 #13 C14 #14 H14 5 37 37 5 0 0.098 0.000 0.000 7.000 0.000 H14 C14 #14 C15 #15 H15 5 37 37 5 0 0.086 0.000 0.000 7.000 0.000 H15 C15 #15 C16 #16 H16 5 37 37 5 0 0.230 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.2032 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -48.238 34.758 62.363 -27.605 -85.173 2.177 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 N1 #1 2.655 3.926 5.744 -1.818 -6.016 3.995 0.065 C4 #5 N2 #3 3.488 0.071 0.433 -0.362 -6.678 4.055 0.068 C5 #6 C2 #2 2.700 5.468 7.770 -2.302 14.814 4.193 0.068 C5 #6 N2 #3 4.071 -0.068 0.065 -0.132 -16.476 4.055 0.068 C6 #7 N2 #3 3.558 0.024 0.342 -0.318 -41.687 4.055 0.068 C6 #7 N3 #4 2.781 2.456 3.812 -1.356 -33.471 3.995 0.065 N7 #8 N1 #1 3.732 -0.071 0.060 -0.131 23.080 3.680 0.072 N7 #8 C2 #2 4.049 -0.061 0.047 -0.108 -32.971 3.955 0.063 N7 #8 N3 #4 3.555 -0.069 0.111 -0.180 22.142 3.680 0.072 C8 #9 N1 #1 4.453 -0.048 0.016 -0.064 -1.669 3.995 0.065 C8 #9 C2 #2 4.381 -0.063 0.038 -0.102 1.969 4.193 0.068 C8 #9 N3 #4 3.500 0.026 0.336 -0.309 -1.452 3.995 0.065 C8 #9 C6 #7 3.531 0.138 0.552 -0.414 1.703 4.193 0.068 N9 #10 N1 #1 4.005 -0.067 0.045 -0.113 -1.686 3.869 0.071 N9 #10 C2 #2 3.545 0.055 0.407 -0.352 1.656 4.095 0.069 N9 #10 C6 #7 3.483 0.106 0.501 -0.395 1.571 4.095 0.069 N11 #11 C2 #2 3.621 -0.030 0.206 -0.236 -4.054 3.975 0.064 N11 #11 N3 #4 4.230 -0.048 0.013 -0.061 3.651 3.708 0.072 N11 #11 C4 #5 3.717 -0.049 0.150 -0.199 -0.578 3.975 0.064 N11 #11 N7 #8 3.197 0.029 0.371 -0.341 3.599 3.650 0.072 N11 #11 C8 #9 4.422 -0.048 0.016 -0.064 -0.225 3.975 0.064 C12 #12 N1 #1 3.641 -0.031 0.209 -0.239 -8.827 3.995 0.065 C12 #12 C2 #2 4.773 -0.045 0.012 -0.058 10.460 4.193 0.068 C12 #12 C4 #5 4.324 -0.065 0.046 -0.111 1.688 4.193 0.068 C12 #12 C5 #6 2.956 2.223 3.521 -1.298 3.972 4.193 0.068 C12 #12 N7 #8 3.024 0.754 1.469 -0.716 -12.884 3.955 0.063 C12 #12 C8 #9 4.343 -0.065 0.043 -0.108 0.582 4.193 0.068 C13 #13 C5 #6 4.349 -0.064 0.042 -0.107 -2.573 4.193 0.068 C13 #13 C6 #7 3.741 -0.005 0.280 -0.285 -6.612 4.193 0.068 C13 #13 N7 #8 4.321 -0.050 0.020 -0.070 6.442 3.955 0.063 C14 #14 C6 #7 4.237 -0.067 0.059 -0.127 -7.796 4.193 0.068 C14 #14 N11 #11 2.785 2.254 3.534 -1.279 1.094 3.975 0.064 C15 #15 N1 #1 4.092 -0.064 0.048 -0.112 7.457 3.995 0.065 C15 #15 C6 #7 3.717 0.005 0.302 -0.297 -6.654 4.193 0.068 C15 #15 C12 #12 2.747 4.672 6.738 -2.067 -2.818 4.193 0.068 C16 #16 N1 #1 2.701 3.317 4.947 -1.631 -11.842 3.995 0.065 C16 #16 C2 #2 4.041 -0.064 0.108 -0.172 12.330 4.193 0.068 C16 #16 C4 #5 4.754 -0.046 0.013 -0.059 1.537 4.193 0.068 C16 #16 C5 #6 3.723 0.003 0.297 -0.294 3.164 4.193 0.068 C16 #16 N7 #8 4.543 -0.040 0.010 -0.051 -8.624 3.955 0.063 C16 #16 C13 #13 2.741 4.760 6.853 -2.093 -2.824 4.193 0.068 H21 #17 N3 #4 2.403 -0.015 0.036 -0.051 -23.029 2.540 0.018 H22 #18 N1 #1 2.463 -0.017 0.026 -0.043 -24.575 2.540 0.018 H8 #19 C4 #5 3.233 0.035 0.174 -0.139 1.199 3.793 0.025 H8 #19 C5 #6 3.202 0.047 0.194 -0.148 2.610 3.793 0.025 H9 #20 C5 #6 3.173 -0.023 0.076 -0.099 4.741 3.403 0.031 H9 #20 H8 #19 2.558 -0.012 0.063 -0.075 3.868 2.792 0.021 H12 #21 C4 #5 3.987 -0.023 0.013 -0.035 1.300 3.793 0.025 H12 #21 C5 #6 2.626 0.978 1.506 -0.528 4.229 3.793 0.025 H12 #21 C6 #7 2.684 0.771 1.230 -0.459 9.168 3.793 0.025 H12 #21 N7 #8 2.232 2.069 3.019 -0.950 -12.338 3.368 0.034 H12 #21 C8 #9 3.520 -0.017 0.063 -0.080 0.509 3.793 0.025 H12 #21 C14 #14 3.379 -0.001 0.103 -0.104 -1.634 3.793 0.025 H12 #21 C15 #15 3.830 -0.024 0.022 -0.046 -1.926 3.793 0.025 H12 #21 C16 #16 3.328 0.009 0.124 -0.115 2.333 3.793 0.025 H13 #22 N11 #11 3.376 -0.033 0.037 -0.070 -0.905 3.409 0.033 H13 #22 C15 #15 3.377 -0.001 0.104 -0.105 -1.635 3.793 0.025 H13 #22 C16 #16 3.830 -0.024 0.022 -0.046 2.709 3.793 0.025 H13 #22 H12 #21 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H14 #23 C12 #12 3.396 -0.004 0.097 -0.101 2.287 3.793 0.025 H14 #23 C16 #16 3.393 -0.003 0.099 -0.102 2.290 3.793 0.025 H14 #23 H13 #22 2.486 0.051 0.188 -0.137 2.210 2.970 0.022 H15 #24 N11 #11 3.380 -0.033 0.037 -0.069 -0.904 3.409 0.033 H15 #24 C12 #12 3.835 -0.024 0.021 -0.046 2.705 3.793 0.025 H15 #24 C13 #13 3.378 -0.001 0.104 -0.105 -1.635 3.793 0.025 H15 #24 H14 #23 2.487 0.051 0.187 -0.137 2.209 2.970 0.022 H16 #25 N1 #1 2.299 1.871 2.745 -0.874 -13.149 3.450 0.032 H16 #25 C2 #2 3.554 -0.019 0.056 -0.075 9.950 3.793 0.025 H16 #25 C5 #6 3.998 -0.022 0.012 -0.035 2.796 3.793 0.025 H16 #25 C6 #7 2.604 1.068 1.625 -0.557 9.446 3.793 0.025 H16 #25 C12 #12 3.324 0.010 0.126 -0.116 2.336 3.793 0.025 H16 #25 C13 #13 3.829 -0.024 0.022 -0.046 -1.926 3.793 0.025 H16 #25 C14 #14 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H16 #25 H15 #24 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,3-DIHYDROXYCYCLOPROPEN-1-ONE (AT 135 DEG.K) DELTIC ACID 981051414 New Structure Name/Conformational Index: FUDPOJ RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CR O2 #2 OC=C C1 #3 C=OR C2 #4 C=C H2 #5 HOCC C2G #6 C=C O2G #7 OC=C H2G #8 HOCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 C1 #3 3 C2 #4 2 H2 #5 29 C2G #6 2 O2G #7 6 H2G #8 29 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000 H2 #5 0.000 C2G #6 0.000 O2G #7 0.000 H2G #8 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.527 C1 #3 0.541 C2 #4 0.091 H2 #5 0.450 C2G #6 0.091 O2G #7 -0.527 H2G #8 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 99.29055 Bond Stretching 0.19821 Angle Bending 3.73646 Out-of-Plane Bending 26.26727 Stretch-Bend -0.17879 Bond Torsion Rotatable Bonds 4.93734 Ring Bonds 28.12088 Total Torsion 33.05822 Nonbonded vdW Repulsion 5.09860 vdW Attraction -3.03922 Net vdW 2.05938 Electrostatic 34.14979 RMS gradient = 2.87E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #3 7 3 0 1.212 1.222 -0.010 0.099 12.950 O2 #2 C2 #4 6 2 0 1.376 1.373 0.003 0.003 5.520 O2 #2 H2 #5 6 29 0 0.977 0.973 0.004 0.009 7.839 C1 #3 C2 #4 3 2 1 1.476 1.468 0.008 0.023 4.565 C1 #3 C2G #6 3 2 1 1.476 1.468 0.008 0.023 4.565 C2 #4 C2G #6 2 2 0 1.327 1.333 -0.006 0.029 9.505 C2G #6 O2G #7 2 6 0 1.376 1.373 0.003 0.003 5.520 O2G #7 H2G #8 6 29 0 0.977 0.973 0.004 0.009 7.839 TOTAL BOND STRAIN ENERGY = 0.1982 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O2 #2 H2 2 6 29 0 106.535 105.727 0.808 0.012 0.816 O1 C1 #3 C2 7 3 2 1 128.404 122.623 5.781 0.658 0.936 O1 C1 #3 C2G 7 3 2 1 128.407 122.623 5.784 0.659 0.936 C2 C1 #3 C2G 2 3 2 6 53.388 62.792 -9.404 0.324 0.157 O2 C2 #4 C1 6 2 3 1 122.382 116.738 5.644 0.766 1.142 O2 C2 #4 C2G 6 2 2 0 124.176 121.267 2.909 0.203 1.117 C1 C2 #4 C2G 3 2 2 5 63.308 59.145 4.163 0.068 0.184 C1 C2G #6 C2 3 2 2 5 63.304 59.145 4.159 0.068 0.184 C1 C2G #6 O2G 3 2 6 1 122.377 116.738 5.639 0.765 1.142 C2 C2G #6 O2G 2 2 6 0 124.173 121.267 2.906 0.203 1.117 C2G O2G #7 H2G 2 6 29 0 106.539 105.727 0.812 0.012 0.816 TOTAL ANGLE STRAIN ENERGY = 3.7365 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O2 #2 H2 2 6 29 0 106.535 0.808 0.003 0.001 0.259 H2 O2 #2 C2 29 6 2 0 106.535 0.808 0.004 0.001 0.163 O1 C1 #3 C2 7 3 2 1 128.404 5.781 -0.010 -0.118 0.794 C2 C1 #3 O1 2 3 7 1 128.404 5.781 0.008 0.026 0.214 O1 C1 #3 C2G 7 3 2 1 128.407 5.784 -0.010 -0.118 0.794 C2G C1 #3 O1 2 3 7 1 128.407 5.784 0.008 0.026 0.214 C2 C1 #3 C2G 2 3 2 8 53.388 -9.404 0.008 -0.060 0.300 C2G C1 #3 C2 2 3 2 8 53.388 -9.404 0.008 -0.060 0.300 O2 C2 #4 C1 6 2 3 1 122.382 5.644 0.003 0.011 0.300 C1 C2 #4 O2 3 2 6 1 122.382 5.644 0.008 0.036 0.300 O2 C2 #4 C2G 6 2 2 0 124.176 2.909 0.003 0.011 0.576 C2G C2 #4 O2 2 2 6 0 124.176 2.909 -0.006 -0.006 0.118 C1 C2 #4 C2G 3 2 2 7 63.308 4.163 0.008 0.026 0.300 C2G C2 #4 C1 2 2 3 7 63.308 4.163 -0.006 -0.020 0.300 C1 C2G #6 C2 3 2 2 7 63.304 4.159 0.008 0.027 0.300 C2 C2G #6 C1 2 2 3 7 63.304 4.159 -0.006 -0.020 0.300 C1 C2G #6 O2G 3 2 6 1 122.377 5.639 0.008 0.036 0.300 O2G C2G #6 C1 6 2 3 1 122.377 5.639 0.003 0.012 0.300 C2 C2G #6 O2G 2 2 6 0 124.173 2.906 -0.006 -0.006 0.118 O2G C2G #6 C2 6 2 2 0 124.173 2.906 0.003 0.011 0.576 C2G O2G #7 H2G 2 6 29 0 106.539 0.812 0.003 0.001 0.259 H2G O2G #7 C2G 29 6 2 0 106.539 0.812 0.004 0.001 0.163 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1788 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 C2G #6 7 3 2 2 -47.404 6.404 0.130 O1 C1 C2G C2 #4 7 3 2 2 47.407 6.405 0.130 C2 C1 C2G O1 #1 2 3 2 7 -45.946 6.016 0.130 O2 C2 C1 C2G #6 6 2 3 2 53.945 1.276 0.020 O2 C2 C2G C1 #3 6 2 2 3 -55.613 1.356 0.020 C1 C2 C2G O2 #2 3 2 2 6 49.833 1.089 0.020 C1 C2G C2 O2G #7 3 2 2 6 -49.839 1.089 0.020 C1 C2G O2G C2 #4 3 2 6 2 53.945 1.276 0.020 C2 C2G O2G C1 #3 2 2 6 3 -55.614 1.356 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 26.2673 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #3 C2 #4 O2 7 3 2 6 1 -1.699 0.002 0.000 2.500 0.000 O1 C1 #3 C2 #4 C2G 7 3 2 2 1 113.494 1.772 0.362 1.978 0.000 O1 C1 #3 C2G #6 C2 7 3 2 2 1 -113.488 1.773 0.362 1.978 0.000 O1 C1 #3 C2G #6 O2G 7 3 2 6 1 1.701 0.002 0.000 2.500 0.000 O2 C2 #4 C1 #3 C2G 6 2 3 2 1 -115.193 2.047 0.000 2.500 0.000 O2 C2 #4 C2G #6 C1 6 2 2 3 0 112.531 10.238 0.000 12.000 0.000 O2 C2 #4 C2G #6 O2G 6 2 2 6 0 0.007 0.000 0.000 12.000 0.000 C1 C2 #4 O2 #2 H2 3 2 6 29 2 -0.569 0.000 0.000 3.600 0.000 C1 C2 #4 C2G #6 O2G 3 2 2 6 0 -112.524 10.239 0.000 12.000 0.000 C1 C2G #6 O2G #7 H2G 3 2 6 29 2 0.570 0.000 0.000 3.600 0.000 C2 C1 #3 C2G #6 O2G 2 3 2 6 1 115.188 2.047 0.000 2.500 0.000 C2 C2G #6 O2G #7 H2G 2 2 6 29 0 78.302 2.468 -0.215 2.810 -0.456 H2 O2 #2 C2 #4 C2G 29 6 2 2 0 -78.310 2.468 -0.215 2.810 -0.456 TOTAL TORSION STRAIN ENERGY = 33.0582 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 41.147 2.059 5.099 -3.039 34.150 4.937 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.974 0.149 0.610 -0.461 24.728 3.526 0.076 H2 #5 O1 #1 2.511 -0.018 0.013 -0.032 -33.265 2.443 0.019 H2 #5 C1 #3 2.464 0.538 0.971 -0.433 24.126 3.299 0.033 C2G #6 H2 #5 2.724 0.185 0.450 -0.266 3.681 3.403 0.031 O2G #7 O1 #1 2.974 0.149 0.610 -0.461 24.728 3.526 0.076 O2G #7 O2 #2 2.872 0.387 1.000 -0.613 23.645 3.558 0.076 H2G #8 O1 #1 2.511 -0.018 0.013 -0.032 -33.265 2.443 0.019 H2G #8 C1 #3 2.464 0.538 0.971 -0.433 24.126 3.299 0.033 H2G #8 C2 #4 2.724 0.185 0.450 -0.266 3.681 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-METHYLAMINOACETONITRILE HYDROCHLORIDE (CYANOMETHYL)METHYL 981051414 New Structure Name/Conformational Index: FUDXUX ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NSP N2 #2 NR+ C1 #3 CSP C2 #4 CR C3 #5 CR H28 #6 HNR+ H29 #7 HNR+ H21 #8 HC H22 #9 HC H31 #10 HC H32 #11 HC H33 #12 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 42 N2 #2 34 C1 #3 4 C2 #4 1 C3 #5 1 H28 #6 36 H29 #7 36 H21 #8 5 H22 #9 5 H31 #10 5 H32 #11 5 H33 #12 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 1.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 H28 #6 0.000 H29 #7 0.000 H21 #8 0.000 H22 #9 0.000 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.557 N2 #2 -0.906 C1 #3 0.357 C2 #4 0.703 C3 #5 0.503 H28 #6 0.450 H29 #7 0.450 H21 #8 0.000 H22 #9 0.000 H31 #10 0.000 H32 #11 0.000 H33 #12 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 14.66700 Bond Stretching 0.32779 Angle Bending 1.33084 Out-of-Plane Bending 0.00000 Stretch-Bend 0.14690 Bond Torsion Rotatable Bonds 0.12305 Ring Bonds 0.00000 Total Torsion 0.12305 Nonbonded vdW Repulsion 7.28977 vdW Attraction -4.74985 Net vdW 2.53992 Electrostatic 10.19849 RMS gradient = 4.43E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #3 42 4 0 1.158 1.160 -0.002 0.003 16.582 N2 #2 C2 #4 34 1 0 1.511 1.480 0.031 0.257 3.844 N2 #2 C3 #5 34 1 0 1.491 1.480 0.011 0.031 3.844 N2 #2 H28 #6 34 36 0 1.028 1.028 0.000 0.000 6.163 N2 #2 H29 #7 34 36 0 1.031 1.028 0.003 0.004 6.163 C1 #3 C2 #4 4 1 0 1.469 1.459 0.010 0.031 4.707 C2 #4 H21 #8 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #4 H22 #9 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #5 H31 #10 1 5 0 1.092 1.093 -0.001 0.000 4.766 C3 #5 H32 #11 1 5 0 1.092 1.093 -0.001 0.000 4.766 C3 #5 H33 #12 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.3278 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N2 #2 C3 1 34 1 0 115.085 112.251 2.834 0.149 0.862 C2 N2 #2 H28 1 34 36 0 108.800 111.206 -2.406 0.074 0.576 C2 N2 #2 H29 1 34 36 0 108.878 111.206 -2.328 0.070 0.576 C3 N2 #2 H28 1 34 36 0 108.884 111.206 -2.322 0.069 0.576 C3 N2 #2 H29 1 34 36 0 108.818 111.206 -2.388 0.073 0.576 H28 N2 #2 H29 36 34 36 0 105.993 107.787 -1.794 0.041 0.578 N1 C1 #3 C2 42 4 1 0 175.546 180.000 -4.454 0.201 0.463 N2 C2 #4 C1 34 1 4 0 111.344 108.160 3.184 0.250 1.148 N2 C2 #4 H21 34 1 5 0 105.835 106.224 -0.389 0.003 0.872 N2 C2 #4 H22 34 1 5 0 107.176 106.224 0.952 0.017 0.872 C1 C2 #4 H21 4 1 5 0 110.865 111.417 -0.552 0.004 0.615 C1 C2 #4 H22 4 1 5 0 112.394 111.417 0.977 0.013 0.615 H21 C2 #4 H22 5 1 5 0 108.942 108.836 0.106 0.000 0.516 N2 C3 #5 H31 34 1 5 0 107.205 106.224 0.981 0.018 0.872 N2 C3 #5 H32 34 1 5 0 108.848 106.224 2.624 0.129 0.872 N2 C3 #5 H33 34 1 5 0 108.308 106.224 2.084 0.082 0.872 H31 C3 #5 H32 5 1 5 0 110.286 108.836 1.450 0.024 0.516 H31 C3 #5 H33 5 1 5 0 110.477 108.836 1.641 0.030 0.516 H32 C3 #5 H33 5 1 5 0 111.581 108.836 2.745 0.084 0.516 TOTAL ANGLE STRAIN ENERGY = 1.3308 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N2 #2 C3 1 34 1 0 115.085 2.834 0.031 0.045 0.202 C3 N2 #2 C2 1 34 1 0 115.085 2.834 0.011 0.015 0.202 C2 N2 #2 H28 1 34 36 0 108.800 -2.406 0.031 -0.030 0.160 H28 N2 #2 C2 36 34 1 0 108.800 -2.406 0.000 0.000 -0.009 C2 N2 #2 H29 1 34 36 0 108.878 -2.328 0.031 -0.029 0.160 H29 N2 #2 C2 36 34 1 0 108.878 -2.328 0.003 0.000 -0.009 C3 N2 #2 H28 1 34 36 0 108.884 -2.322 0.011 -0.010 0.160 H28 N2 #2 C3 36 34 1 0 108.884 -2.322 0.000 0.000 -0.009 C3 N2 #2 H29 1 34 36 0 108.818 -2.388 0.011 -0.010 0.160 H29 N2 #2 C3 36 34 1 0 108.818 -2.388 0.003 0.000 -0.009 H28 N2 #2 H29 36 34 36 0 105.993 -1.794 0.000 0.000 0.087 H29 N2 #2 H28 36 34 36 0 105.993 -1.794 0.003 -0.001 0.087 N2 C2 #4 C1 34 1 4 0 111.344 3.184 0.031 0.075 0.300 C1 C2 #4 N2 4 1 34 0 111.344 3.184 0.010 0.023 0.300 N2 C2 #4 H21 34 1 5 0 105.835 -0.389 0.031 -0.011 0.342 H21 C2 #4 N2 5 1 34 0 105.835 -0.389 0.001 0.000 -0.003 N2 C2 #4 H22 34 1 5 0 107.176 0.952 0.031 0.026 0.342 H22 C2 #4 N2 5 1 34 0 107.176 0.952 0.001 0.000 -0.003 C1 C2 #4 H21 4 1 5 0 110.865 -0.552 0.010 -0.004 0.300 H21 C2 #4 C1 5 1 4 0 110.865 -0.552 0.001 0.000 0.100 C1 C2 #4 H22 4 1 5 0 112.394 0.977 0.010 0.007 0.300 H22 C2 #4 C1 5 1 4 0 112.394 0.977 0.001 0.000 0.100 H21 C2 #4 H22 5 1 5 0 108.942 0.106 0.001 0.000 0.115 H22 C2 #4 H21 5 1 5 0 108.942 0.106 0.001 0.000 0.115 N2 C3 #5 H31 34 1 5 0 107.205 0.981 0.011 0.009 0.342 H31 C3 #5 N2 5 1 34 0 107.205 0.981 -0.001 0.000 -0.003 N2 C3 #5 H32 34 1 5 0 108.848 2.624 0.011 0.024 0.342 H32 C3 #5 N2 5 1 34 0 108.848 2.624 -0.001 0.000 -0.003 N2 C3 #5 H33 34 1 5 0 108.308 2.084 0.011 0.019 0.342 H33 C3 #5 N2 5 1 34 0 108.308 2.084 -0.001 0.000 -0.003 H31 C3 #5 H32 5 1 5 0 110.286 1.450 -0.001 0.000 0.115 H32 C3 #5 H31 5 1 5 0 110.286 1.450 -0.001 0.000 0.115 H31 C3 #5 H33 5 1 5 0 110.477 1.641 -0.001 0.000 0.115 H33 C3 #5 H31 5 1 5 0 110.477 1.641 -0.001 0.000 0.115 H32 C3 #5 H33 5 1 5 0 111.581 2.745 -0.001 -0.001 0.115 H33 C3 #5 H32 5 1 5 0 111.581 2.745 -0.001 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1469 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #4 N2 #2 C3 4 1 34 1 0 68.684 0.013 0.000 0.000 0.250 C1 C2 #4 N2 #2 H28 4 1 34 36 0 -168.847 0.021 0.000 0.000 0.250 C1 C2 #4 N2 #2 H29 4 1 34 36 0 -53.759 0.007 0.000 0.000 0.250 C2 N2 #2 C3 #5 H31 1 34 1 5 0 177.076 0.001 0.000 0.000 0.247 C2 N2 #2 C3 #5 H32 1 34 1 5 0 -63.635 0.002 0.000 0.000 0.247 C2 N2 #2 C3 #5 H33 1 34 1 5 0 57.854 0.001 0.000 0.000 0.247 C3 N2 #2 C2 #4 H21 1 34 1 5 0 -170.765 0.014 0.000 0.000 0.247 C3 N2 #2 C2 #4 H22 1 34 1 5 0 -54.609 0.005 0.000 0.000 0.247 H28 N2 #2 C2 #4 H21 36 34 1 5 0 -48.296 0.024 0.000 0.000 0.259 H28 N2 #2 C2 #4 H22 36 34 1 5 0 67.861 0.011 0.000 0.000 0.259 H28 N2 #2 C3 #5 H31 36 34 1 5 0 54.652 0.005 0.000 0.000 0.259 H28 N2 #2 C3 #5 H32 36 34 1 5 0 173.940 0.006 0.000 0.000 0.259 H28 N2 #2 C3 #5 H33 36 34 1 5 0 -64.571 0.004 0.000 0.000 0.259 H29 N2 #2 C2 #4 H21 36 34 1 5 0 66.792 0.008 0.000 0.000 0.259 H29 N2 #2 C2 #4 H22 36 34 1 5 0 -177.052 0.002 0.000 0.000 0.259 H29 N2 #2 C3 #5 H31 36 34 1 5 0 -60.449 0.000 0.000 0.000 0.259 H29 N2 #2 C3 #5 H32 36 34 1 5 0 58.840 0.000 0.000 0.000 0.259 H29 N2 #2 C3 #5 H33 36 34 1 5 0 -179.671 0.000 0.000 0.000 0.259 TOTAL TORSION STRAIN ENERGY = 0.1230 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 12.861 2.540 7.290 -4.750 10.198 0.123 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #2 N1 #1 3.436 0.012 0.336 -0.324 36.055 3.890 0.072 C3 #5 N1 #1 3.821 -0.069 0.095 -0.163 -24.036 3.914 0.070 C3 #5 C1 #3 3.086 0.849 1.630 -0.782 14.265 4.053 0.067 H28 #6 C1 #3 3.329 -0.031 0.039 -0.070 11.844 3.384 0.032 H29 #7 C1 #3 2.628 0.301 0.626 -0.325 14.944 3.384 0.032 H21 #8 N1 #1 3.198 -0.006 0.114 -0.120 0.000 3.563 0.030 H21 #8 C3 #5 3.420 -0.025 0.053 -0.078 0.000 3.599 0.028 H21 #8 H28 #6 2.297 0.074 0.224 -0.150 0.000 2.792 0.021 H21 #8 H29 #7 2.418 0.017 0.125 -0.108 0.000 2.792 0.021 H22 #9 N1 #1 3.219 -0.010 0.106 -0.115 0.000 3.563 0.030 H22 #9 C3 #5 2.714 0.407 0.756 -0.349 0.000 3.599 0.028 H22 #9 H28 #6 2.442 0.009 0.111 -0.101 0.000 2.792 0.021 H31 #10 C2 #4 3.441 -0.026 0.050 -0.075 0.000 3.599 0.028 H31 #10 H28 #6 2.339 0.049 0.183 -0.134 0.000 2.792 0.021 H31 #10 H29 #7 2.376 0.032 0.153 -0.121 0.000 2.792 0.021 H32 #11 N1 #1 3.222 -0.010 0.104 -0.115 0.000 3.563 0.030 H32 #11 C1 #3 2.794 0.444 0.789 -0.344 0.000 3.763 0.025 H32 #11 C2 #4 2.803 0.257 0.541 -0.284 0.000 3.599 0.028 H32 #11 H28 #6 2.958 -0.019 0.010 -0.029 0.000 2.792 0.021 H32 #11 H29 #7 2.390 0.026 0.142 -0.116 0.000 2.792 0.021 H32 #11 H22 #9 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022 H33 #12 C1 #3 3.462 -0.015 0.071 -0.086 0.000 3.763 0.025 H33 #12 C2 #4 2.750 0.339 0.660 -0.321 0.000 3.599 0.028 H33 #12 H28 #6 2.419 0.016 0.124 -0.108 0.000 2.792 0.021 H33 #12 H29 #7 2.957 -0.019 0.010 -0.029 0.000 2.792 0.021 H33 #12 H22 #9 2.475 0.057 0.198 -0.141 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-HYDROPEROXY-5-HYDROXYTHYMINE HEMIHYDRATE 5,6-DIHYDRO-6-HY 981051414 New Structure Name/Conformational Index: FUFDIT RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 3 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C2 #2 CONN N3 #3 NC=O C4 #4 C=ON C5 #5 CR C6 #6 CR O2 #7 O=CN C7 #8 CR O4 #9 O=CN O5 #10 OR O6 #11 OR O8 #12 -O- H1 #13 HNCO H3 #14 HNCO H6 #15 HC H71 #16 HC H72 #17 HC H73 #18 HC H5 #19 HOR H8 #20 HO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C2 #2 3 N3 #3 10 C4 #4 3 C5 #5 1 C6 #6 1 O2 #7 7 C7 #8 1 O4 #9 7 O5 #10 6 O6 #11 6 O8 #12 6 H1 #13 28 H3 #14 28 H6 #15 5 H71 #16 5 H72 #17 5 H73 #18 5 H5 #19 21 H8 #20 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 O2 #7 0.000 C7 #8 0.000 O4 #9 0.000 O5 #10 0.000 O6 #11 0.000 O8 #12 0.000 H1 #13 0.000 H3 #14 0.000 H6 #15 0.000 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H5 #19 0.000 H8 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.730 C2 #2 0.690 N3 #3 -0.490 C4 #4 0.569 C5 #5 0.341 C6 #6 0.580 O2 #7 -0.570 C7 #8 0.000 O4 #9 -0.570 O5 #10 -0.680 O6 #11 -0.280 O8 #12 -0.400 H1 #13 0.370 H3 #14 0.370 H6 #15 0.000 H71 #16 0.000 H72 #17 0.000 H73 #18 0.000 H5 #19 0.400 H8 #20 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -61.71478 Bond Stretching 1.47807 Angle Bending 7.75081 Out-of-Plane Bending -1.68736 Stretch-Bend 0.30361 Bond Torsion Rotatable Bonds -3.37605 Ring Bonds 10.05631 Total Torsion 6.68026 Nonbonded vdW Repulsion 32.85143 vdW Attraction -19.77157 Net vdW 13.07986 Electrostatic -89.32003 RMS gradient = 2.80E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 10 3 0 1.355 1.369 -0.014 0.080 5.829 N1 #1 C6 #6 10 1 0 1.440 1.436 0.004 0.004 4.664 N1 #1 H1 #13 10 28 0 1.011 1.015 -0.004 0.008 6.663 C2 #2 N3 #3 3 10 0 1.361 1.369 -0.008 0.030 5.829 C2 #2 O2 #7 3 7 0 1.226 1.222 0.004 0.011 12.950 N3 #3 C4 #4 10 3 0 1.372 1.369 0.003 0.004 5.829 N3 #3 H3 #14 10 28 0 1.010 1.015 -0.005 0.010 6.663 C4 #4 C5 #5 3 1 0 1.534 1.492 0.042 0.499 4.190 C4 #4 O4 #9 3 7 0 1.230 1.222 0.008 0.063 12.950 C5 #5 C6 #6 1 1 0 1.540 1.508 0.032 0.294 4.258 C5 #5 C7 #8 1 1 0 1.533 1.508 0.025 0.184 4.258 C5 #5 O5 #10 1 6 0 1.428 1.418 0.010 0.039 5.047 C6 #6 O6 #11 1 6 0 1.441 1.418 0.023 0.185 5.047 C6 #6 H6 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #8 H71 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #8 H72 #17 1 5 0 1.097 1.093 0.004 0.004 4.766 C7 #8 H73 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 O5 #10 H5 #19 6 21 0 0.978 0.972 0.006 0.021 7.794 O6 #11 O8 #12 6 6 0 1.458 1.449 0.009 0.023 4.088 O8 #12 H8 #20 6 21 0 0.976 0.972 0.004 0.011 7.794 TOTAL BOND STRAIN ENERGY = 1.4781 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 10 1 0 122.601 119.600 3.001 0.159 0.821 C2 N1 #1 H1 3 10 28 0 114.668 120.277 -5.609 0.412 0.575 C6 N1 #1 H1 1 10 28 0 118.347 120.066 -1.719 0.036 0.552 N1 C2 #2 N3 10 3 10 0 117.175 114.923 2.252 0.176 1.612 N1 C2 #2 O2 10 3 7 0 120.826 127.152 -6.326 0.831 0.907 N3 C2 #2 O2 10 3 7 0 121.981 127.152 -5.171 0.551 0.907 C2 N3 #3 C4 3 10 3 0 124.697 120.274 4.423 0.295 0.709 C2 N3 #3 H3 3 10 28 0 114.184 120.277 -6.093 0.488 0.575 C4 N3 #3 H3 3 10 28 0 115.275 120.277 -5.002 0.326 0.575 N3 C4 #4 C5 10 3 1 0 115.928 112.735 3.193 0.215 0.984 N3 C4 #4 O4 10 3 7 0 120.753 127.152 -6.399 0.851 0.907 C5 C4 #4 O4 1 3 7 0 123.319 124.410 -1.091 0.025 0.938 C4 C5 #5 C6 3 1 1 0 107.340 107.517 -0.177 0.001 0.777 C4 C5 #5 C7 3 1 1 0 107.837 107.517 0.320 0.002 0.777 C4 C5 #5 O5 3 1 6 0 112.861 104.112 8.749 0.832 0.528 C6 C5 #5 C7 1 1 1 0 110.780 109.608 1.172 0.025 0.851 C6 C5 #5 O5 1 1 6 0 111.181 108.133 3.048 0.198 0.992 C7 C5 #5 O5 1 1 6 0 106.822 108.133 -1.311 0.038 0.992 N1 C6 #6 C5 10 1 1 0 114.079 109.960 4.119 0.379 1.050 N1 C6 #6 O6 10 1 6 0 109.011 108.568 0.443 0.006 1.432 N1 C6 #6 H6 10 1 5 0 106.352 107.646 -1.294 0.027 0.740 C5 C6 #6 O6 1 1 6 0 113.128 108.133 4.995 0.524 0.992 C5 C6 #6 H6 1 1 5 0 109.209 110.549 -1.340 0.025 0.636 O6 C6 #6 H6 6 1 5 0 104.400 108.577 -4.177 0.307 0.781 C5 C7 #8 H71 1 1 5 0 112.671 110.549 2.122 0.062 0.636 C5 C7 #8 H72 1 1 5 0 110.479 110.549 -0.070 0.000 0.636 C5 C7 #8 H73 1 1 5 0 110.777 110.549 0.228 0.001 0.636 H71 C7 #8 H72 5 1 5 0 107.714 108.836 -1.122 0.014 0.516 H71 C7 #8 H73 5 1 5 0 108.455 108.836 -0.381 0.002 0.516 H72 C7 #8 H73 5 1 5 0 106.502 108.836 -2.334 0.063 0.516 C5 O5 #10 H5 1 6 21 0 105.935 106.503 -0.568 0.006 0.793 C6 O6 #11 O8 1 6 6 0 108.508 103.905 4.603 0.847 1.884 O6 O8 #12 H8 6 6 21 0 96.679 95.697 0.982 0.029 1.362 TOTAL ANGLE STRAIN ENERGY = 7.7508 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C6 3 10 1 0 122.601 3.001 -0.014 -0.035 0.340 C6 N1 #1 C2 1 10 3 0 122.601 3.001 0.004 -0.001 -0.021 C2 N1 #1 H1 3 10 28 0 114.668 -5.609 -0.014 0.026 0.137 H1 N1 #1 C2 28 10 3 0 114.668 -5.609 -0.004 0.004 0.066 C6 N1 #1 H1 1 10 28 0 118.347 -1.719 0.004 -0.002 0.155 H1 N1 #1 C6 28 10 1 0 118.347 -1.719 -0.004 -0.001 -0.051 N1 C2 #2 N3 10 3 10 0 117.175 2.252 -0.014 -0.081 1.050 N3 C2 #2 N1 10 3 10 0 117.175 2.252 -0.008 -0.050 1.050 N1 C2 #2 O2 10 3 7 0 120.826 -6.326 -0.014 0.077 0.353 O2 C2 #2 N1 7 3 10 0 120.826 -6.326 0.004 -0.043 0.771 N3 C2 #2 O2 10 3 7 0 121.981 -5.171 -0.008 0.038 0.353 O2 C2 #2 N3 7 3 10 0 121.981 -5.171 0.004 -0.035 0.771 C2 N3 #3 C4 3 10 3 0 124.697 4.423 -0.008 0.020 -0.219 C4 N3 #3 C2 3 10 3 0 124.697 4.423 0.003 -0.007 -0.219 C2 N3 #3 H3 3 10 28 0 114.184 -6.093 -0.008 0.018 0.137 H3 N3 #3 C2 28 10 3 0 114.184 -6.093 -0.005 0.005 0.066 C4 N3 #3 H3 3 10 28 0 115.275 -5.002 0.003 -0.005 0.137 H3 N3 #3 C4 28 10 3 0 115.275 -5.002 -0.005 0.004 0.066 N3 C4 #4 C5 10 3 1 0 115.928 3.193 0.003 0.017 0.732 C5 C4 #4 N3 1 3 10 0 115.928 3.193 0.042 0.076 0.223 N3 C4 #4 O4 10 3 7 0 120.753 -6.399 0.003 -0.017 0.353 O4 C4 #4 N3 7 3 10 0 120.753 -6.399 0.008 -0.102 0.771 C5 C4 #4 O4 1 3 7 0 123.319 -1.091 0.042 -0.018 0.154 O4 C4 #4 C5 7 3 1 0 123.319 -1.091 0.008 -0.019 0.856 C4 C5 #5 C6 3 1 1 0 107.340 -0.177 0.042 -0.002 0.092 C6 C5 #5 C4 1 1 3 0 107.340 -0.177 0.032 -0.003 0.211 C4 C5 #5 C7 3 1 1 0 107.837 0.320 0.042 0.003 0.092 C7 C5 #5 C4 1 1 3 0 107.837 0.320 0.025 0.004 0.211 C4 C5 #5 O5 3 1 6 0 112.861 8.749 0.042 -0.034 -0.036 O5 C5 #5 C4 6 1 3 0 112.861 8.749 0.010 0.105 0.456 C6 C5 #5 C7 1 1 1 0 110.780 1.172 0.032 0.019 0.206 C7 C5 #5 C6 1 1 1 0 110.780 1.172 0.025 0.015 0.206 C6 C5 #5 O5 1 1 6 0 111.181 3.048 0.032 0.042 0.173 O5 C5 #5 C6 6 1 1 0 111.181 3.048 0.010 0.033 0.417 C7 C5 #5 O5 1 1 6 0 106.822 -1.311 0.025 -0.014 0.173 O5 C5 #5 C7 6 1 1 0 106.822 -1.311 0.010 -0.014 0.417 N1 C6 #6 C5 10 1 1 0 114.079 4.119 0.004 0.013 0.338 C5 C6 #6 N1 1 1 10 0 114.079 4.119 0.032 0.062 0.187 N1 C6 #6 O6 10 1 6 0 109.011 0.443 0.004 0.001 0.300 O6 C6 #6 N1 6 1 10 0 109.011 0.443 0.023 0.008 0.300 N1 C6 #6 H6 10 1 5 0 106.352 -1.294 0.004 -0.003 0.261 H6 C6 #6 N1 5 1 10 0 106.352 -1.294 0.003 0.000 0.043 C5 C6 #6 O6 1 1 6 0 113.128 4.995 0.032 0.069 0.173 O6 C6 #6 C5 6 1 1 0 113.128 4.995 0.023 0.121 0.417 C5 C6 #6 H6 1 1 5 0 109.209 -1.340 0.032 -0.024 0.227 H6 C6 #6 C5 5 1 1 0 109.209 -1.340 0.003 -0.001 0.070 O6 C6 #6 H6 6 1 5 0 104.400 -4.177 0.023 -0.106 0.436 H6 C6 #6 O6 5 1 6 0 104.400 -4.177 0.003 0.000 0.013 C5 C7 #8 H71 1 1 5 0 112.671 2.122 0.025 0.030 0.227 H71 C7 #8 C5 5 1 1 0 112.671 2.122 0.002 0.001 0.070 C5 C7 #8 H72 1 1 5 0 110.479 -0.070 0.025 -0.001 0.227 H72 C7 #8 C5 5 1 1 0 110.479 -0.070 0.004 0.000 0.070 C5 C7 #8 H73 1 1 5 0 110.777 0.228 0.025 0.003 0.227 H73 C7 #8 C5 5 1 1 0 110.777 0.228 0.003 0.000 0.070 H71 C7 #8 H72 5 1 5 0 107.714 -1.122 0.002 -0.001 0.115 H72 C7 #8 H71 5 1 5 0 107.714 -1.122 0.004 -0.001 0.115 H71 C7 #8 H73 5 1 5 0 108.455 -0.381 0.002 0.000 0.115 H73 C7 #8 H71 5 1 5 0 108.455 -0.381 0.003 0.000 0.115 H72 C7 #8 H73 5 1 5 0 106.502 -2.334 0.004 -0.002 0.115 H73 C7 #8 H72 5 1 5 0 106.502 -2.334 0.003 -0.002 0.115 C5 O5 #10 H5 1 6 21 0 105.935 -0.568 0.010 -0.004 0.256 H5 O5 #10 C5 21 6 1 0 105.935 -0.568 0.006 -0.001 0.143 C6 O6 #11 O8 1 6 6 0 108.508 4.603 0.023 0.080 0.300 O8 O6 #11 C6 6 6 1 0 108.508 4.603 0.009 0.031 0.300 O6 O8 #12 H8 6 6 21 0 96.679 0.982 0.009 0.007 0.300 H8 O8 #12 O6 21 6 6 0 96.679 0.982 0.004 0.001 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3036 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C6 H1 #13 3 10 1 28 21.642 -0.205 -0.020 C2 N1 H1 C6 #6 3 10 28 1 -19.992 -0.175 -0.020 C6 N1 H1 C2 #2 1 10 28 3 20.672 -0.187 -0.020 N1 C2 N3 O2 #7 10 3 10 7 -1.309 0.004 0.113 N1 C2 O2 N3 #3 10 3 7 10 1.356 0.005 0.113 N3 C2 O2 N1 #1 10 3 7 10 -1.373 0.005 0.113 C2 N3 C4 H3 #14 3 10 3 28 -25.654 -0.433 -0.030 C2 N3 H3 C4 #4 3 10 28 3 22.967 -0.347 -0.030 C4 N3 H3 C2 #2 3 10 28 3 -23.181 -0.353 -0.030 N3 C4 C5 O4 #9 10 3 1 7 0.164 0.000 0.129 N3 C4 O4 C5 #5 10 3 7 1 -0.171 0.000 0.129 C5 C4 O4 N3 #3 1 3 7 10 0.176 0.000 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.6874 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #2 N3 #3 C4 10 3 10 3 0 15.495 0.428 0.000 6.000 0.000 N1 C2 #2 N3 #3 H3 10 3 10 28 0 167.162 0.313 0.000 3.495 1.291 N1 C6 #6 C5 #5 C4 10 1 1 3 0 -42.740 0.057 0.000 0.000 0.300 N1 C6 #6 C5 #5 C7 10 1 1 1 0 74.758 0.043 0.000 0.000 0.300 N1 C6 #6 C5 #5 O5 10 1 1 6 0 -166.621 0.035 0.000 0.000 0.300 N1 C6 #6 O6 #11 O8 10 1 6 6 0 63.420 0.002 0.000 0.000 0.200 C2 N1 #1 C6 #6 C5 3 10 1 1 0 33.427 -0.342 -1.027 0.694 0.948 C2 N1 #1 C6 #6 O6 3 10 1 6 0 -94.092 0.606 0.000 0.000 1.000 C2 N1 #1 C6 #6 H6 3 10 1 5 0 153.870 0.165 -2.099 1.363 0.021 C2 N3 #3 C4 #4 C5 3 10 3 1 0 -30.420 1.538 0.000 6.000 0.000 C2 N3 #3 C4 #4 O4 3 10 3 7 0 149.771 -0.169 0.776 -0.585 -0.145 N3 C2 #2 N1 #1 C6 10 3 10 1 0 -17.064 0.517 0.000 6.000 0.000 N3 C2 #2 N1 #1 H1 10 3 10 28 0 -173.121 0.092 0.000 3.495 1.291 N3 C4 #4 C5 #5 C6 10 3 1 1 0 41.823 -0.023 -0.927 1.112 1.388 N3 C4 #4 C5 #5 C7 10 3 1 1 0 -77.578 0.771 -0.927 1.112 1.388 N3 C4 #4 C5 #5 O5 10 3 1 6 0 164.673 0.074 0.000 0.400 0.300 C4 N3 #3 C2 #2 O2 3 10 3 7 0 -162.962 -0.060 0.776 -0.585 -0.145 C4 C5 #5 C6 #6 O6 3 1 1 6 0 82.630 -0.412 -0.679 -0.029 0.000 C4 C5 #5 C6 #6 H6 3 1 1 5 0 -161.573 -0.001 -0.256 0.058 0.000 C4 C5 #5 C7 #8 H71 3 1 1 5 0 59.112 -0.151 -0.256 0.058 0.000 C4 C5 #5 C7 #8 H72 3 1 1 5 0 -61.418 -0.145 -0.256 0.058 0.000 C4 C5 #5 C7 #8 H73 3 1 1 5 0 -179.191 0.000 -0.256 0.058 0.000 C4 C5 #5 O5 #10 H5 3 1 6 21 0 -49.488 -2.301 -1.652 -1.660 0.283 C5 C4 #4 N3 #3 H3 1 3 10 28 0 178.185 0.009 -0.294 5.805 1.342 C5 C6 #6 N1 #1 H1 1 1 10 28 0 -171.348 0.011 0.552 -0.380 0.326 C5 C6 #6 O6 #11 O8 1 1 6 6 0 -64.634 0.003 0.000 0.000 0.200 C6 N1 #1 C2 #2 O2 1 10 3 7 0 161.411 0.599 -0.319 6.294 -0.147 C6 C5 #5 C4 #4 O4 1 1 3 7 0 -138.373 0.421 0.825 0.139 0.325 C6 C5 #5 C7 #8 H71 1 1 1 5 0 -58.081 0.035 0.639 -0.630 0.264 C6 C5 #5 C7 #8 H72 1 1 1 5 0 -178.611 0.000 0.639 -0.630 0.264 C6 C5 #5 C7 #8 H73 1 1 1 5 0 63.615 -0.042 0.639 -0.630 0.264 C6 C5 #5 O5 #10 H5 1 1 6 21 0 71.194 0.262 0.000 0.270 0.237 C6 O6 #11 O8 #12 H8 1 6 6 21 0 -114.489 -1.656 0.000 -2.000 0.000 O2 C2 #2 N1 #1 H1 7 3 10 28 0 5.355 1.030 1.435 4.975 -0.454 O2 C2 #2 N3 #3 H3 7 3 10 28 0 -11.295 1.196 1.435 4.975 -0.454 C7 C5 #5 C4 #4 O4 1 1 3 7 0 102.226 0.717 0.825 0.139 0.325 C7 C5 #5 C6 #6 O6 1 1 1 6 0 -159.873 0.308 -0.688 1.757 0.477 C7 C5 #5 C6 #6 H6 1 1 1 5 0 -44.075 0.287 0.639 -0.630 0.264 C7 C5 #5 O5 #10 H5 1 1 6 21 0 -167.832 0.035 0.000 0.270 0.237 O4 C4 #4 N3 #3 H3 7 3 10 28 0 -1.624 0.986 1.435 4.975 -0.454 O4 C4 #4 C5 #5 O5 7 3 1 6 0 -15.523 -0.453 -0.395 0.730 -0.139 O5 C5 #5 C6 #6 O6 6 1 1 6 0 -41.252 1.178 0.408 1.397 0.961 O5 C5 #5 C6 #6 H6 6 1 1 5 0 74.546 0.620 -0.654 1.072 0.279 O5 C5 #5 C7 #8 H71 6 1 1 5 0 -179.310 0.000 -0.654 1.072 0.279 O5 C5 #5 C7 #8 H72 6 1 1 5 0 60.160 0.317 -0.654 1.072 0.279 O5 C5 #5 C7 #8 H73 6 1 1 5 0 -57.614 0.263 -0.654 1.072 0.279 O6 C6 #6 N1 #1 H1 6 1 10 28 0 61.134 0.000 0.000 0.000 0.300 O8 O6 #11 C6 #6 H6 6 6 1 5 0 176.742 0.001 0.000 0.000 0.200 H1 N1 #1 C6 #6 H6 28 10 1 5 0 -50.904 -0.487 -0.616 0.000 0.274 TOTAL TORSION STRAIN ENERGY = 6.6803 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -79.616 13.080 32.851 -19.772 -89.320 -3.376 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 N1 #1 2.780 2.252 3.575 -1.323 -36.566 3.938 0.070 C5 #5 C2 #2 2.904 1.411 2.421 -1.010 19.840 3.961 0.068 C6 #6 N3 #3 2.776 2.141 3.427 -1.286 -25.052 3.914 0.070 O2 #7 C4 #4 3.519 -0.049 0.159 -0.208 -22.633 3.776 0.066 O2 #7 C5 #5 4.129 -0.052 0.019 -0.070 -15.445 3.747 0.067 O2 #7 C6 #6 3.551 -0.058 0.131 -0.189 -22.868 3.747 0.067 C7 #8 N1 #1 3.151 0.372 0.944 -0.571 0.000 3.914 0.070 C7 #8 C2 #2 3.525 -0.001 0.289 -0.290 0.000 3.961 0.068 C7 #8 N3 #3 3.108 0.472 1.096 -0.624 0.000 3.914 0.070 O4 #9 N1 #1 3.963 -0.061 0.030 -0.092 34.436 3.717 0.070 O4 #9 C2 #2 3.481 -0.041 0.182 -0.223 -27.741 3.776 0.066 O4 #9 C6 #6 3.550 -0.058 0.132 -0.189 -22.876 3.747 0.067 O4 #9 C7 #8 3.317 0.007 0.301 -0.294 0.000 3.747 0.067 O5 #10 N1 #1 3.728 -0.071 0.075 -0.146 32.730 3.742 0.071 O5 #10 C2 #2 4.223 -0.050 0.017 -0.067 -36.466 3.799 0.067 O5 #10 N3 #3 3.690 -0.071 0.085 -0.156 22.186 3.742 0.071 O5 #10 O4 #9 2.798 0.520 1.203 -0.683 33.897 3.526 0.076 O6 #11 C2 #2 3.217 0.117 0.514 -0.396 -14.729 3.799 0.067 O6 #11 N3 #3 3.554 -0.063 0.137 -0.199 12.643 3.742 0.071 O6 #11 C4 #4 3.158 0.187 0.634 -0.446 -12.368 3.799 0.067 O6 #11 C7 #8 3.795 -0.068 0.063 -0.130 0.000 3.771 0.068 O6 #11 O4 #9 3.945 -0.055 0.018 -0.073 13.266 3.526 0.076 O6 #11 O5 #10 2.784 0.650 1.399 -0.748 16.731 3.558 0.076 O8 #12 N1 #1 2.777 1.271 2.252 -0.981 25.730 3.742 0.071 O8 #12 C2 #2 3.035 0.409 0.985 -0.577 -29.708 3.799 0.067 O8 #12 N3 #3 3.137 0.162 0.611 -0.448 20.424 3.742 0.071 O8 #12 C4 #4 2.847 1.055 1.924 -0.868 -26.085 3.799 0.067 O8 #12 C5 #5 2.921 0.674 1.385 -0.711 -11.433 3.771 0.068 O8 #12 O2 #7 3.810 -0.064 0.028 -0.092 19.617 3.526 0.076 O8 #12 O4 #9 3.353 -0.068 0.144 -0.211 22.247 3.526 0.076 O8 #12 O5 #10 3.255 -0.040 0.233 -0.273 27.329 3.558 0.076 H1 #13 C5 #5 3.426 -0.031 0.019 -0.049 9.041 3.276 0.033 H1 #13 O2 #7 2.411 -0.019 0.023 -0.041 -21.345 2.443 0.019 H3 #14 C5 #5 3.374 -0.032 0.023 -0.055 9.178 3.276 0.033 H3 #14 O2 #7 2.434 -0.019 0.020 -0.039 -21.144 2.443 0.019 H3 #14 O4 #9 2.437 -0.019 0.020 -0.039 -21.121 2.443 0.019 H6 #15 C2 #2 3.272 -0.007 0.101 -0.109 0.000 3.633 0.027 H6 #15 N3 #3 3.720 -0.028 0.017 -0.045 0.000 3.563 0.030 H6 #15 C4 #4 3.413 -0.022 0.060 -0.082 0.000 3.633 0.027 H6 #15 C7 #8 2.640 0.579 0.996 -0.417 0.000 3.599 0.028 H6 #15 O5 #10 2.820 0.059 0.265 -0.206 0.000 3.325 0.035 H6 #15 O8 #12 3.272 -0.035 0.043 -0.078 0.000 3.325 0.035 H6 #15 H1 #13 2.384 0.029 0.147 -0.118 0.000 2.792 0.021 H71 #16 N1 #1 2.890 0.138 0.369 -0.231 0.000 3.563 0.030 H71 #16 C2 #2 3.100 0.038 0.192 -0.154 0.000 3.633 0.027 H71 #16 N3 #3 2.865 0.162 0.406 -0.245 0.000 3.563 0.030 H71 #16 C4 #4 2.742 0.393 0.732 -0.339 0.000 3.633 0.027 H71 #16 C6 #6 2.795 0.268 0.557 -0.289 0.000 3.599 0.028 H71 #16 O5 #10 3.356 -0.035 0.031 -0.066 0.000 3.325 0.035 H71 #16 H6 #15 2.915 -0.021 0.027 -0.049 0.000 2.970 0.022 H72 #17 N3 #3 3.527 -0.030 0.034 -0.063 0.000 3.563 0.030 H72 #17 C4 #4 2.729 0.418 0.768 -0.350 0.000 3.633 0.027 H72 #17 C6 #6 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H72 #17 O4 #9 3.201 -0.035 0.049 -0.085 0.000 3.280 0.036 H72 #17 O5 #10 2.638 0.242 0.559 -0.317 0.000 3.325 0.035 H73 #18 N1 #1 3.614 -0.029 0.025 -0.054 0.000 3.563 0.030 H73 #18 C4 #4 3.449 -0.024 0.053 -0.077 0.000 3.633 0.027 H73 #18 C6 #6 2.811 0.246 0.524 -0.278 0.000 3.599 0.028 H73 #18 O5 #10 2.622 0.267 0.597 -0.330 0.000 3.325 0.035 H73 #18 H6 #15 2.483 0.052 0.191 -0.138 0.000 2.970 0.022 H5 #19 C4 #4 2.533 0.370 0.734 -0.363 21.948 3.299 0.033 H5 #19 C6 #6 2.675 0.135 0.382 -0.247 21.210 3.276 0.033 H5 #19 C7 #8 3.212 -0.033 0.042 -0.075 0.000 3.276 0.033 H5 #19 O6 #11 2.534 -0.018 0.014 -0.032 -14.394 2.469 0.019 H8 #20 C2 #2 3.183 -0.031 0.052 -0.083 28.348 3.299 0.033 H8 #20 C6 #6 2.833 0.028 0.198 -0.170 20.049 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (S)-1-C-(7-AMINO-1H-PYRAZOLO(4,3-D)PYRIMIDIN-3-YL)-1,4-ANHY 981051414 New Structure Name/Conformational Index: FUGWIN RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 7 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 10 14 EXOCYCLIC MULT BOND 11 6 SUBRING 1 ALSO RECOGNIZED AS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 OR N1 #3 N5A O3 #4 OR N2 #5 NPYD N3 #6 NPD+ N4 #7 NPYL N5 #8 NC=C C1 #9 CB C2 #10 C5A C3 #11 C5B C4 #12 CR C5 #13 CR C6 #14 CB C7 #15 C5B C8 #16 CR C9 #17 CR C10 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HNCC H10 #28 HNCC H11 #29 HPD+ H12 #30 HPYL H13 #31 HOR H14 #32 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 N1 #3 65 O3 #4 6 N2 #5 38 N3 #6 58 N4 #7 39 N5 #8 40 C1 #9 37 C2 #10 63 C3 #11 64 C4 #12 1 C5 #13 1 C6 #14 37 C7 #15 64 C8 #16 1 C9 #17 1 C10 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 28 H10 #28 28 H11 #29 36 H12 #30 23 H13 #31 21 H14 #32 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 O3 #4 0.000 N2 #5 0.000 N3 #6 1.000 N4 #7 0.000 N5 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.560 O2 #2 -0.680 N1 #3 -0.707 O3 #4 -0.680 N2 #5 -0.620 N3 #6 -0.125 N4 #7 0.300 N5 #8 -0.900 C1 #9 0.521 C2 #10 -0.152 C3 #11 0.307 C4 #12 0.280 C5 #13 0.280 C6 #14 0.410 C7 #15 0.108 C8 #16 0.461 C9 #17 0.280 C10 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.150 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.400 H10 #28 0.400 H11 #29 0.457 H12 #30 0.270 H13 #31 0.400 H14 #32 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -8.81520 Bond Stretching 2.58916 Angle Bending 9.28552 Out-of-Plane Bending 0.30656 Stretch-Bend -0.52591 Bond Torsion Rotatable Bonds 4.55109 Ring Bonds 4.64482 Total Torsion 9.19591 Nonbonded vdW Repulsion 56.12770 vdW Attraction -33.51853 Net vdW 22.60917 Electrostatic -52.27562 RMS gradient = 2.95E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C4 #12 6 1 0 1.443 1.418 0.025 0.210 5.047 O1 #1 C8 #16 6 1 0 1.456 1.418 0.038 0.480 5.047 O2 #2 C5 #13 6 1 0 1.429 1.418 0.011 0.040 5.047 O2 #2 H14 #32 6 21 0 0.976 0.972 0.004 0.008 7.794 N1 #3 N4 #7 65 39 0 1.351 1.339 0.012 0.056 5.513 N1 #3 C7 #15 65 64 0 1.340 1.335 0.005 0.015 8.258 O3 #4 C9 #17 6 1 0 1.447 1.418 0.029 0.291 5.047 O3 #4 H13 #31 6 21 0 0.984 0.972 0.012 0.077 7.794 N2 #5 C1 #9 38 37 0 1.348 1.333 0.015 0.096 5.737 N2 #5 C6 #14 38 37 0 1.349 1.333 0.016 0.106 5.737 N3 #6 C1 #9 58 37 0 1.326 1.326 0.000 0.000 7.432 N3 #6 C3 #11 58 64 0 1.372 1.368 0.004 0.007 6.164 N3 #6 H11 #29 58 36 0 1.030 1.019 0.011 0.056 6.610 N4 #7 C2 #10 39 63 0 1.369 1.364 0.005 0.010 6.301 N4 #7 H12 #30 39 23 0 1.017 1.012 0.005 0.012 7.112 N5 #8 C6 #14 40 37 0 1.373 1.398 -0.025 0.299 6.168 N5 #8 H9 #27 40 28 0 1.017 1.018 -0.001 0.001 6.576 N5 #8 H10 #28 40 28 0 1.010 1.018 -0.008 0.029 6.576 C1 #9 H3 #21 37 5 0 1.085 1.084 0.001 0.000 5.306 C2 #10 C3 #11 63 64 0 1.383 1.377 0.006 0.018 7.118 C2 #10 C6 #14 63 37 0 1.386 1.372 0.014 0.088 6.095 C3 #11 C7 #15 64 64 0 1.409 1.418 -0.009 0.024 4.313 C4 #12 C9 #17 1 1 0 1.527 1.508 0.019 0.108 4.258 C4 #12 C10 #18 1 1 0 1.520 1.508 0.012 0.043 4.258 C4 #12 H1 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #13 C8 #16 1 1 0 1.538 1.508 0.030 0.255 4.258 C5 #13 C10 #18 1 1 0 1.514 1.508 0.006 0.010 4.258 C5 #13 H4 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #15 C8 #16 64 1 0 1.496 1.469 0.027 0.232 4.518 C8 #16 H6 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #17 H5 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #17 H8 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #18 H2 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #18 H7 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.5892 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 O1 #1 C8 1 6 1 0 107.907 106.926 0.981 0.025 1.197 C5 O2 #2 H14 1 6 21 0 108.121 106.503 1.618 0.045 0.793 N4 N1 #3 C7 39 65 64 0 104.212 101.550 2.662 0.265 1.738 C9 O3 #4 H13 1 6 21 0 103.016 106.503 -3.487 0.217 0.793 C1 N2 #5 C6 37 38 37 0 119.236 115.406 3.830 0.340 1.085 C1 N3 #6 C3 37 58 64 0 117.326 117.942 -0.616 0.009 1.061 C1 N3 #6 H11 37 58 36 0 120.953 118.713 2.240 0.070 0.650 C3 N3 #6 H11 64 58 36 0 121.681 120.051 1.630 0.036 0.620 N1 N4 #7 C2 65 39 63 0 113.725 112.087 1.638 0.075 1.284 N1 N4 #7 H12 65 39 23 0 118.395 118.352 0.043 0.000 0.752 C2 N4 #7 H12 63 39 23 0 127.878 127.770 0.108 0.000 0.551 C6 N5 #8 H9 37 40 28 0 113.357 110.288 3.069 0.134 0.662 C6 N5 #8 H10 37 40 28 0 120.155 110.288 9.867 1.316 0.662 H9 N5 #8 H10 28 40 28 0 114.926 109.160 5.766 0.392 0.560 N2 C1 #9 N3 38 37 58 0 125.353 128.362 -3.009 0.198 0.979 N2 C1 #9 H3 38 37 5 0 117.556 115.588 1.968 0.058 0.693 N3 C1 #9 H3 58 37 5 0 117.089 113.316 3.773 0.212 0.699 N4 C2 #10 C3 39 63 64 0 104.805 107.255 -2.450 0.109 0.813 N4 C2 #10 C6 39 63 37 0 133.302 132.046 1.256 0.035 1.011 C3 C2 #10 C6 64 63 37 0 121.882 122.881 -0.999 0.015 0.679 N3 C3 #11 C2 58 64 63 0 118.788 115.646 3.142 0.228 1.075 N3 C3 #11 C7 58 64 64 0 135.132 131.812 3.320 0.192 0.815 C2 C3 #11 C7 63 64 64 0 106.080 108.239 -2.159 0.090 0.866 O1 C4 #12 C9 6 1 1 0 109.049 108.133 0.916 0.018 0.992 O1 C4 #12 C10 6 1 1 0 105.144 108.133 -2.989 0.198 0.992 O1 C4 #12 H1 6 1 5 0 107.962 108.577 -0.615 0.007 0.781 C9 C4 #12 C10 1 1 1 0 114.329 109.608 4.721 0.402 0.851 C9 C4 #12 H1 1 1 5 0 109.482 110.549 -1.067 0.016 0.636 C10 C4 #12 H1 1 1 5 0 110.611 110.549 0.062 0.000 0.636 O2 C5 #13 C8 6 1 1 0 111.205 108.133 3.072 0.201 0.992 O2 C5 #13 C10 6 1 1 0 107.669 108.133 -0.464 0.005 0.992 O2 C5 #13 H4 6 1 5 0 107.887 108.577 -0.690 0.008 0.781 C8 C5 #13 C10 1 1 1 0 102.585 109.608 -7.023 0.965 0.851 C8 C5 #13 H4 1 1 5 0 114.662 110.549 4.113 0.229 0.636 C10 C5 #13 H4 1 1 5 0 112.623 110.549 2.074 0.059 0.636 N2 C6 #14 N5 38 37 40 0 118.237 123.755 -5.518 0.710 1.024 N2 C6 #14 C2 38 37 63 0 117.411 115.386 2.025 0.097 1.095 N5 C6 #14 C2 40 37 63 0 124.347 122.904 1.443 0.043 0.943 N1 C7 #15 C3 65 64 64 0 111.147 113.570 -2.423 0.120 0.916 N1 C7 #15 C8 65 64 1 0 122.141 120.640 1.501 0.047 0.963 C3 C7 #15 C8 64 64 1 0 126.707 128.061 -1.354 0.031 0.766 O1 C8 #16 C5 6 1 1 0 106.796 108.133 -1.337 0.039 0.992 O1 C8 #16 C7 6 1 64 0 109.000 111.308 -2.308 0.147 1.238 O1 C8 #16 H6 6 1 5 0 107.007 108.577 -1.570 0.043 0.781 C5 C8 #16 C7 1 1 64 0 112.786 111.064 1.722 0.063 0.988 C5 C8 #16 H6 1 1 5 0 111.385 110.549 0.836 0.010 0.636 C7 C8 #16 H6 64 1 5 0 109.640 110.457 -0.817 0.009 0.622 O3 C9 #17 C4 6 1 1 0 110.822 108.133 2.689 0.154 0.992 O3 C9 #17 H5 6 1 5 0 106.520 108.577 -2.057 0.073 0.781 O3 C9 #17 H8 6 1 5 0 108.855 108.577 0.278 0.001 0.781 C4 C9 #17 H5 1 1 5 0 110.278 110.549 -0.271 0.001 0.636 C4 C9 #17 H8 1 1 5 0 110.859 110.549 0.310 0.001 0.636 H5 C9 #17 H8 5 1 5 0 109.395 108.836 0.559 0.004 0.516 C4 C10 #18 C5 1 1 1 0 101.350 109.608 -8.258 1.346 0.851 C4 C10 #18 H2 1 1 5 0 111.142 110.549 0.593 0.005 0.636 C4 C10 #18 H7 1 1 5 0 111.631 110.549 1.082 0.016 0.636 C5 C10 #18 H2 1 1 5 0 109.748 110.549 -0.801 0.009 0.636 C5 C10 #18 H7 1 1 5 0 113.850 110.549 3.301 0.148 0.636 H2 C10 #18 H7 5 1 5 0 108.971 108.836 0.135 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 9.2855 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 O1 #1 C8 1 6 1 0 107.907 0.981 0.025 0.019 0.309 C8 O1 #1 C4 1 6 1 0 107.907 0.981 0.038 0.029 0.309 C5 O2 #2 H14 1 6 21 0 108.121 1.618 0.011 0.011 0.256 H14 O2 #2 C5 21 6 1 0 108.121 1.618 0.004 0.002 0.143 N4 N1 #3 C7 39 65 64 0 104.212 2.662 0.012 0.043 0.528 C7 N1 #3 N4 64 65 39 0 104.212 2.662 0.005 0.022 0.644 C9 O3 #4 H13 1 6 21 0 103.016 -3.487 0.029 -0.065 0.256 H13 O3 #4 C9 21 6 1 0 103.016 -3.487 0.012 -0.015 0.143 C1 N2 #5 C6 37 38 37 0 119.236 3.830 0.015 -0.051 -0.342 C6 N2 #5 C1 37 38 37 0 119.236 3.830 0.016 -0.054 -0.342 C1 N3 #6 C3 37 58 64 0 117.326 -0.616 0.000 0.000 0.300 C3 N3 #6 C1 64 58 37 0 117.326 -0.616 0.004 -0.002 0.300 C1 N3 #6 H11 37 58 36 0 120.953 2.240 0.000 -0.001 0.300 H11 N3 #6 C1 36 58 37 0 120.953 2.240 0.011 0.006 0.100 C3 N3 #6 H11 64 58 36 0 121.681 1.630 0.004 0.005 0.300 H11 N3 #6 C3 36 58 64 0 121.681 1.630 0.011 0.004 0.100 N1 N4 #7 C2 65 39 63 0 113.725 1.638 0.012 0.025 0.506 C2 N4 #7 N1 63 39 65 0 113.725 1.638 0.005 0.015 0.741 N1 N4 #7 H12 65 39 23 0 118.395 0.043 0.012 0.000 0.281 H12 N4 #7 N1 23 39 65 0 118.395 0.043 0.005 0.000 -0.122 C2 N4 #7 H12 63 39 23 0 127.878 0.108 0.005 0.001 0.422 H12 N4 #7 C2 23 39 63 0 127.878 0.108 0.005 0.000 -0.131 C6 N5 #8 H9 37 40 28 0 113.357 3.069 -0.025 -0.083 0.423 H9 N5 #8 C6 28 40 37 0 113.357 3.069 -0.001 -0.002 0.186 C6 N5 #8 H10 37 40 28 0 120.155 9.867 -0.025 -0.265 0.423 H10 N5 #8 C6 28 40 37 0 120.155 9.867 -0.008 -0.036 0.186 H9 N5 #8 H10 28 40 28 0 114.926 5.766 -0.001 -0.002 0.094 H10 N5 #8 H9 28 40 28 0 114.926 5.766 -0.008 -0.011 0.094 N2 C1 #9 N3 38 37 58 0 125.353 -3.009 0.015 -0.035 0.300 N3 C1 #9 N2 58 37 38 0 125.353 -3.009 0.000 0.001 0.300 N2 C1 #9 H3 38 37 5 0 117.556 1.968 0.015 0.030 0.389 H3 C1 #9 N2 5 37 38 0 117.556 1.968 0.001 0.001 0.267 N3 C1 #9 H3 58 37 5 0 117.089 3.773 0.000 -0.001 0.300 H3 C1 #9 N3 5 37 58 0 117.089 3.773 0.001 0.001 0.100 N4 C2 #10 C3 39 63 64 0 104.805 -2.450 0.005 -0.013 0.422 C3 C2 #10 N4 64 63 39 0 104.805 -2.450 0.006 -0.015 0.409 N4 C2 #10 C6 39 63 37 0 133.302 1.256 0.005 0.008 0.523 C6 C2 #10 N4 37 63 39 0 133.302 1.256 0.014 0.008 0.178 C3 C2 #10 C6 64 63 37 0 121.882 -0.999 0.006 -0.008 0.497 C6 C2 #10 C3 37 63 64 0 121.882 -0.999 0.014 0.002 -0.045 N3 C3 #11 C2 58 64 63 0 118.788 3.142 0.004 0.009 0.300 C2 C3 #11 N3 63 64 58 0 118.788 3.142 0.006 0.014 0.300 N3 C3 #11 C7 58 64 64 0 135.132 3.320 0.004 0.010 0.300 C7 C3 #11 N3 64 64 58 0 135.132 3.320 -0.009 -0.022 0.300 C2 C3 #11 C7 63 64 64 0 106.080 -2.159 0.006 -0.007 0.206 C7 C3 #11 C2 64 64 63 0 106.080 -2.159 -0.009 0.001 0.030 O1 C4 #12 C9 6 1 1 0 109.049 0.916 0.025 0.024 0.417 C9 C4 #12 O1 1 1 6 0 109.049 0.916 0.019 0.008 0.173 O1 C4 #12 C10 6 1 1 0 105.144 -2.989 0.025 -0.077 0.417 C10 C4 #12 O1 1 1 6 0 105.144 -2.989 0.012 -0.016 0.173 O1 C4 #12 H1 6 1 5 0 107.962 -0.615 0.025 -0.017 0.436 H1 C4 #12 O1 5 1 6 0 107.962 -0.615 0.004 0.000 0.013 C9 C4 #12 C10 1 1 1 0 114.329 4.721 0.019 0.047 0.206 C10 C4 #12 C9 1 1 1 0 114.329 4.721 0.012 0.029 0.206 C9 C4 #12 H1 1 1 5 0 109.482 -1.067 0.019 -0.012 0.227 H1 C4 #12 C9 5 1 1 0 109.482 -1.067 0.004 -0.001 0.070 C10 C4 #12 H1 1 1 5 0 110.611 0.062 0.012 0.000 0.227 H1 C4 #12 C10 5 1 1 0 110.611 0.062 0.004 0.000 0.070 O2 C5 #13 C8 6 1 1 0 111.205 3.072 0.011 0.034 0.417 C8 C5 #13 O2 1 1 6 0 111.205 3.072 0.030 0.040 0.173 O2 C5 #13 C10 6 1 1 0 107.669 -0.464 0.011 -0.005 0.417 C10 C5 #13 O2 1 1 6 0 107.669 -0.464 0.006 -0.001 0.173 O2 C5 #13 H4 6 1 5 0 107.887 -0.690 0.011 -0.008 0.436 H4 C5 #13 O2 5 1 6 0 107.887 -0.690 0.001 0.000 0.013 C8 C5 #13 C10 1 1 1 0 102.585 -7.023 0.030 -0.108 0.206 C10 C5 #13 C8 1 1 1 0 102.585 -7.023 0.006 -0.021 0.206 C8 C5 #13 H4 1 1 5 0 114.662 4.113 0.030 0.070 0.227 H4 C5 #13 C8 5 1 1 0 114.662 4.113 0.001 0.001 0.070 C10 C5 #13 H4 1 1 5 0 112.623 2.074 0.006 0.007 0.227 H4 C5 #13 C10 5 1 1 0 112.623 2.074 0.001 0.001 0.070 N2 C6 #14 N5 38 37 40 0 118.237 -5.518 0.016 -0.068 0.300 N5 C6 #14 N2 40 37 38 0 118.237 -5.518 -0.025 0.105 0.300 N2 C6 #14 C2 38 37 63 0 117.411 2.025 0.016 0.025 0.300 C2 C6 #14 N2 63 37 38 0 117.411 2.025 0.014 0.022 0.300 N5 C6 #14 C2 40 37 63 0 124.347 1.443 -0.025 -0.028 0.300 C2 C6 #14 N5 63 37 40 0 124.347 1.443 0.014 0.016 0.300 N1 C7 #15 C3 65 64 64 0 111.147 -2.423 0.005 -0.013 0.403 C3 C7 #15 N1 64 64 65 0 111.147 -2.423 -0.009 0.004 0.079 N1 C7 #15 C8 65 64 1 0 122.141 1.501 0.005 0.006 0.300 C8 C7 #15 N1 1 64 65 0 122.141 1.501 0.027 0.031 0.300 C3 C7 #15 C8 64 64 1 0 126.707 -1.354 -0.009 0.009 0.300 C8 C7 #15 C3 1 64 64 0 126.707 -1.354 0.027 -0.028 0.300 O1 C8 #16 C5 6 1 1 0 106.796 -1.337 0.038 -0.053 0.417 C5 C8 #16 O1 1 1 6 0 106.796 -1.337 0.030 -0.017 0.173 O1 C8 #16 C7 6 1 64 0 109.000 -2.308 0.038 -0.066 0.300 C7 C8 #16 O1 64 1 6 0 109.000 -2.308 0.027 -0.048 0.300 O1 C8 #16 H6 6 1 5 0 107.007 -1.570 0.038 -0.065 0.436 H6 C8 #16 O1 5 1 6 0 107.007 -1.570 0.003 0.000 0.013 C5 C8 #16 C7 1 1 64 0 112.786 1.722 0.030 0.039 0.300 C7 C8 #16 C5 64 1 1 0 112.786 1.722 0.027 0.036 0.300 C5 C8 #16 H6 1 1 5 0 111.385 0.836 0.030 0.014 0.227 H6 C8 #16 C5 5 1 1 0 111.385 0.836 0.003 0.000 0.070 C7 C8 #16 H6 64 1 5 0 109.640 -0.817 0.027 -0.017 0.300 H6 C8 #16 C7 5 1 64 0 109.640 -0.817 0.003 -0.001 0.100 O3 C9 #17 C4 6 1 1 0 110.822 2.689 0.029 0.082 0.417 C4 C9 #17 O3 1 1 6 0 110.822 2.689 0.019 0.022 0.173 O3 C9 #17 H5 6 1 5 0 106.520 -2.057 0.029 -0.066 0.436 H5 C9 #17 O3 5 1 6 0 106.520 -2.057 0.001 0.000 0.013 O3 C9 #17 H8 6 1 5 0 108.855 0.278 0.029 0.009 0.436 H8 C9 #17 O3 5 1 6 0 108.855 0.278 0.002 0.000 0.013 C4 C9 #17 H5 1 1 5 0 110.278 -0.271 0.019 -0.003 0.227 H5 C9 #17 C4 5 1 1 0 110.278 -0.271 0.001 0.000 0.070 C4 C9 #17 H8 1 1 5 0 110.859 0.310 0.019 0.003 0.227 H8 C9 #17 C4 5 1 1 0 110.859 0.310 0.002 0.000 0.070 H5 C9 #17 H8 5 1 5 0 109.395 0.559 0.001 0.000 0.115 H8 C9 #17 H5 5 1 5 0 109.395 0.559 0.002 0.000 0.115 C4 C10 #18 C5 1 1 1 0 101.350 -8.258 0.012 -0.051 0.206 C5 C10 #18 C4 1 1 1 0 101.350 -8.258 0.006 -0.025 0.206 C4 C10 #18 H2 1 1 5 0 111.142 0.593 0.012 0.004 0.227 H2 C10 #18 C4 5 1 1 0 111.142 0.593 0.003 0.000 0.070 C4 C10 #18 H7 1 1 5 0 111.631 1.082 0.012 0.007 0.227 H7 C10 #18 C4 5 1 1 0 111.631 1.082 0.001 0.000 0.070 C5 C10 #18 H2 1 1 5 0 109.748 -0.801 0.006 -0.003 0.227 H2 C10 #18 C5 5 1 1 0 109.748 -0.801 0.003 0.000 0.070 C5 C10 #18 H7 1 1 5 0 113.850 3.301 0.006 0.011 0.227 H7 C10 #18 C5 5 1 1 0 113.850 3.301 0.001 0.001 0.070 H2 C10 #18 H7 5 1 5 0 108.971 0.135 0.003 0.000 0.115 H7 C10 #18 H2 5 1 5 0 108.971 0.135 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5259 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N3 C3 H11 #29 37 58 64 36 -1.944 0.002 0.025 C1 N3 H11 C3 #11 37 58 36 64 2.014 0.002 0.025 C3 N3 H11 C1 #9 64 58 36 37 -2.030 0.002 0.025 N1 N4 C2 H12 #30 65 39 63 23 -0.445 0.000 0.021 N1 N4 H12 C2 #10 65 39 23 63 0.463 0.000 0.021 C2 N4 H12 N1 #3 63 39 23 65 -0.516 0.000 0.021 C6 N5 H9 H10 #28 37 40 28 28 32.624 0.093 0.004 C6 N5 H10 H9 #27 37 40 28 28 -34.919 0.107 0.004 H9 N5 H10 C6 #14 28 40 28 37 33.078 0.096 0.004 N2 C1 N3 H3 #21 38 37 58 5 -0.433 0.000 0.035 N2 C1 H3 N3 #6 38 37 5 58 0.398 0.000 0.035 N3 C1 H3 N2 #5 58 37 5 38 -0.397 0.000 0.035 N4 C2 C3 C6 #14 39 63 64 37 -0.887 0.000 0.010 N4 C2 C6 C3 #11 39 63 37 64 1.178 0.000 0.010 C3 C2 C6 N4 #7 64 63 37 39 -1.010 0.000 0.010 N3 C3 C2 C7 #15 58 64 63 64 -0.058 0.000 0.040 N3 C3 C7 C2 #10 58 64 64 63 0.072 0.000 0.040 C2 C3 C7 N3 #6 63 64 64 58 0.000 0.000 0.040 N2 C6 N5 C2 #10 38 37 40 63 -0.686 0.000 0.035 N2 C6 C2 N5 #8 38 37 63 40 0.681 0.000 0.035 N5 C6 C2 N2 #5 40 37 63 38 -0.732 0.000 0.035 N1 C7 C3 C8 #16 65 64 64 1 -0.637 0.000 0.040 N1 C7 C8 C3 #11 65 64 1 64 0.702 0.000 0.040 C3 C7 C8 N1 #3 64 64 1 65 -0.741 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3066 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C4 #12 C9 #17 O3 6 1 1 6 0 -52.566 1.245 0.408 1.397 0.961 O1 C4 #12 C9 #17 H5 6 1 1 5 0 65.133 0.423 -0.654 1.072 0.279 O1 C4 #12 C9 #17 H8 6 1 1 5 0 -173.558 0.019 -0.654 1.072 0.279 O1 C4 #12 C10 #18 C5 6 1 1 1 5 -39.672 0.014 0.000 0.000 0.054 O1 C4 #12 C10 #18 H2 6 1 1 5 0 76.887 0.667 -0.654 1.072 0.279 O1 C4 #12 C10 #18 H7 6 1 1 5 0 -161.222 0.156 -0.654 1.072 0.279 O1 C8 #16 C5 #13 O2 6 1 1 6 0 93.057 2.143 0.408 1.397 0.961 O1 C8 #16 C5 #13 C10 6 1 1 1 5 -21.789 0.038 0.000 0.000 0.054 O1 C8 #16 C5 #13 H4 6 1 1 5 0 -144.214 0.486 -0.654 1.072 0.279 O1 C8 #16 C7 #15 N1 6 1 64 65 0 -163.134 0.000 0.000 0.000 0.000 O1 C8 #16 C7 #15 C3 6 1 64 64 0 15.991 0.000 0.000 0.000 0.000 O2 C5 #13 C8 #16 C7 6 1 1 64 0 -147.230 0.172 0.000 0.000 0.300 O2 C5 #13 C8 #16 H6 6 1 1 5 0 -23.449 -0.271 -0.654 1.072 0.279 O2 C5 #13 C10 #18 C4 6 1 1 1 0 -80.885 1.443 -0.688 1.757 0.477 O2 C5 #13 C10 #18 H2 6 1 1 5 0 161.538 0.151 -0.654 1.072 0.279 O2 C5 #13 C10 #18 H7 6 1 1 5 0 39.103 -0.079 -0.654 1.072 0.279 N1 N4 #7 C2 #10 C3 65 39 63 64 0 1.199 0.002 0.000 4.000 0.000 N1 N4 #7 C2 #10 C6 65 39 63 37 0 179.981 0.000 0.000 4.000 0.000 N1 C7 #15 C3 #11 N3 65 64 64 58 0 -178.188 0.007 0.000 7.000 0.000 N1 C7 #15 C3 #11 C2 65 64 64 63 0 1.737 0.006 0.000 7.000 0.000 N1 C7 #15 C8 #16 C5 65 64 1 1 0 78.434 0.000 0.000 0.000 0.000 N1 C7 #15 C8 #16 H6 65 64 1 5 0 -46.305 0.000 0.000 0.000 0.000 O3 C9 #17 C4 #12 C10 6 1 1 1 0 64.784 0.955 -0.688 1.757 0.477 O3 C9 #17 C4 #12 H1 6 1 1 5 0 -170.484 0.042 -0.654 1.072 0.279 N2 C1 #9 N3 #6 C3 38 37 58 64 0 -0.002 0.000 0.000 6.000 0.000 N2 C1 #9 N3 #6 H11 38 37 58 36 0 177.730 0.009 0.000 6.000 0.000 N2 C6 #14 N5 #8 H9 38 37 40 28 0 -10.522 0.133 0.000 4.000 0.000 N2 C6 #14 N5 #8 H10 38 37 40 28 0 -151.949 0.885 0.000 4.000 0.000 N2 C6 #14 C2 #10 N4 38 37 63 39 0 -178.146 0.007 0.000 7.000 0.000 N2 C6 #14 C2 #10 C3 38 37 63 64 0 0.466 0.000 0.000 7.000 0.000 N3 C1 #9 N2 #5 C6 58 37 38 37 0 -0.234 0.000 0.000 7.000 0.000 N3 C3 #11 C2 #10 N4 58 64 63 39 0 178.252 0.007 0.000 7.000 0.000 N3 C3 #11 C2 #10 C6 58 64 63 37 0 -0.704 0.001 0.000 7.000 0.000 N3 C3 #11 C7 #15 C8 58 64 64 1 0 2.607 0.014 0.000 7.000 0.000 N4 N1 #3 C7 #15 C3 39 65 64 64 0 -0.990 0.002 0.000 7.000 0.000 N4 N1 #3 C7 #15 C8 39 65 64 1 0 178.258 0.006 0.000 7.000 0.000 N4 C2 #10 C3 #11 C7 39 63 64 64 0 -1.688 0.006 0.000 7.000 0.000 N4 C2 #10 C6 #14 N5 39 63 37 40 0 1.029 0.002 0.000 7.000 0.000 N5 C6 #14 N2 #5 C1 40 37 38 37 0 -179.229 0.001 0.000 7.000 0.000 N5 C6 #14 C2 #10 C3 40 37 63 64 0 179.641 0.000 0.000 7.000 0.000 C1 N2 #5 C6 #14 C2 37 38 37 63 0 -0.003 0.000 0.000 7.000 0.000 C1 N3 #6 C3 #11 C2 37 58 64 63 0 0.458 0.000 0.000 6.000 0.000 C1 N3 #6 C3 #11 C7 37 58 64 64 0 -179.624 0.000 0.000 6.000 0.000 C2 N4 #7 N1 #3 C7 63 39 65 64 0 -0.143 0.000 0.000 4.000 0.000 C2 C3 #11 N3 #6 H11 63 64 58 36 0 -177.257 0.014 0.000 6.000 0.000 C2 C3 #11 C7 #15 C8 63 64 64 1 0 -177.468 0.014 0.000 7.000 0.000 C2 C6 #14 N5 #8 H9 63 37 40 28 0 170.309 0.113 0.000 4.000 0.000 C2 C6 #14 N5 #8 H10 63 37 40 28 0 28.882 0.933 0.000 4.000 0.000 C3 N3 #6 C1 #9 H3 64 58 37 5 0 -179.516 0.000 0.000 6.000 0.000 C3 C2 #10 N4 #7 H12 64 63 39 23 0 -178.237 0.004 0.000 4.000 0.000 C3 C7 #15 C8 #16 C5 64 64 1 1 0 -102.441 0.000 0.000 0.000 0.000 C3 C7 #15 C8 #16 H6 64 64 1 5 0 132.820 0.000 0.000 0.000 0.000 C4 O1 #1 C8 #16 C5 1 6 1 1 5 -2.904 -0.592 0.000 0.243 -0.596 C4 O1 #1 C8 #16 C7 1 6 1 64 0 -125.030 0.197 0.000 0.000 0.200 C4 O1 #1 C8 #16 H6 1 6 1 5 0 116.478 0.979 0.571 0.319 0.570 C4 C9 #17 O3 #4 H13 1 1 6 21 0 -163.390 0.064 0.000 0.270 0.237 C4 C10 #18 C5 #13 C8 1 1 1 1 5 36.506 0.311 0.144 -0.547 1.126 C4 C10 #18 C5 #13 H4 1 1 1 5 0 160.301 0.011 0.639 -0.630 0.264 C5 C10 #18 C4 #12 C9 1 1 1 1 0 -159.238 0.178 0.103 0.681 0.332 C5 C10 #18 C4 #12 H1 1 1 1 5 0 76.630 -0.156 0.639 -0.630 0.264 C6 N2 #5 C1 #9 H3 37 38 37 5 0 179.277 0.001 0.000 7.000 0.000 C6 C2 #10 N4 #7 H12 37 63 39 23 0 0.545 0.000 0.000 4.000 0.000 C6 C2 #10 C3 #11 C7 37 63 64 64 0 179.356 0.001 0.000 7.000 0.000 C7 N1 #3 N4 #7 H12 64 65 39 23 0 179.351 0.001 0.000 4.000 0.000 C7 C3 #11 N3 #6 H11 64 64 58 36 0 2.661 0.013 0.000 6.000 0.000 C7 C8 #16 C5 #13 C10 64 1 1 1 0 97.924 0.210 0.000 0.000 0.300 C7 C8 #16 C5 #13 H4 64 1 1 5 0 -24.502 0.193 0.000 0.000 0.300 C8 O1 #1 C4 #12 C9 1 6 1 1 0 149.685 0.530 -0.681 0.755 0.755 C8 O1 #1 C4 #12 C10 1 6 1 1 5 26.663 -0.301 0.000 0.243 -0.596 C8 O1 #1 C4 #12 H1 1 6 1 5 0 -91.443 0.904 0.571 0.319 0.570 C8 C5 #13 O2 #2 H14 1 1 6 21 0 76.297 0.295 0.000 0.270 0.237 C8 C5 #13 C10 #18 H2 1 1 1 5 0 -81.070 -0.173 0.639 -0.630 0.264 C8 C5 #13 C10 #18 H7 1 1 1 5 0 156.495 0.014 0.639 -0.630 0.264 C9 C4 #12 C10 #18 H2 1 1 1 5 0 -42.680 0.316 0.639 -0.630 0.264 C9 C4 #12 C10 #18 H7 1 1 1 5 0 79.212 -0.167 0.639 -0.630 0.264 C10 C4 #12 C9 #17 H5 1 1 1 5 0 -177.517 0.000 0.639 -0.630 0.264 C10 C4 #12 C9 #17 H8 1 1 1 5 0 -56.209 0.065 0.639 -0.630 0.264 C10 C5 #13 O2 #2 H14 1 1 6 21 0 -172.057 0.015 0.000 0.270 0.237 C10 C5 #13 C8 #16 H6 1 1 1 5 0 -138.296 0.010 0.639 -0.630 0.264 H1 C4 #12 C9 #17 H5 5 1 1 5 0 -52.784 -0.640 0.284 -1.386 0.314 H1 C4 #12 C9 #17 H8 5 1 1 5 0 68.524 -0.991 0.284 -1.386 0.314 H1 C4 #12 C10 #18 H2 5 1 1 5 0 -166.811 -0.032 0.284 -1.386 0.314 H1 C4 #12 C10 #18 H7 5 1 1 5 0 -44.920 -0.402 0.284 -1.386 0.314 H2 C10 #18 C5 #13 H4 5 1 1 5 0 42.725 -0.332 0.284 -1.386 0.314 H3 C1 #9 N3 #6 H11 5 37 58 36 0 -1.783 0.006 0.000 6.000 0.000 H4 C5 #13 O2 #2 H14 5 1 6 21 0 -50.253 0.347 0.596 -0.276 0.346 H4 C5 #13 C8 #16 H6 5 1 1 5 0 99.279 -1.001 0.284 -1.386 0.314 H4 C5 #13 C10 #18 H7 5 1 1 5 0 -79.711 -1.098 0.284 -1.386 0.314 H5 C9 #17 O3 #4 H13 5 1 6 21 0 76.639 0.167 0.596 -0.276 0.346 H8 C9 #17 O3 #4 H13 5 1 6 21 0 -41.220 0.479 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 9.1959 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -25.115 22.609 56.128 -33.519 -52.276 4.551 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.169 -0.002 0.322 -0.325 29.466 3.558 0.076 N1 #3 O1 #1 3.657 -0.070 0.095 -0.165 26.594 3.742 0.071 N1 #3 O2 #2 4.240 -0.049 0.014 -0.063 37.206 3.742 0.071 O3 #4 O1 #1 2.786 0.646 1.392 -0.746 33.447 3.558 0.076 N3 #6 O1 #1 2.897 0.437 1.064 -0.627 7.888 3.621 0.074 N3 #6 N1 #3 3.623 -0.065 0.126 -0.191 5.991 3.791 0.071 N3 #6 O3 #4 2.550 2.441 3.861 -1.419 10.857 3.621 0.074 N4 #7 N2 #5 3.673 -0.062 0.136 -0.199 -12.425 3.869 0.071 N4 #7 N3 #6 3.479 -0.025 0.244 -0.269 -2.643 3.846 0.070 N5 #8 N1 #3 4.412 -0.049 0.014 -0.063 47.338 3.890 0.072 N5 #8 N3 #6 4.148 -0.057 0.022 -0.079 8.900 3.791 0.071 N5 #8 N4 #7 3.103 0.551 1.227 -0.676 -21.300 3.938 0.072 C1 #9 O1 #1 4.192 -0.055 0.028 -0.083 -22.841 3.936 0.063 C1 #9 N1 #3 4.508 -0.051 0.017 -0.068 -26.831 4.055 0.068 C1 #9 O3 #4 3.285 0.159 0.564 -0.406 -35.272 3.936 0.063 C1 #9 N4 #7 3.986 -0.067 0.097 -0.164 12.844 4.095 0.069 C1 #9 N5 #8 3.571 0.017 0.327 -0.311 -32.248 4.055 0.068 C2 #10 O1 #1 4.174 -0.056 0.029 -0.085 6.674 3.936 0.063 C2 #10 C1 #9 2.647 6.534 9.146 -2.612 -7.294 4.193 0.068 C3 #11 O1 #1 2.845 1.544 2.566 -1.022 -14.791 3.936 0.063 C3 #11 O3 #4 3.562 -0.022 0.218 -0.240 -19.195 3.936 0.063 C3 #11 N2 #5 2.738 2.890 4.386 -1.496 -17.002 3.995 0.065 C3 #11 N5 #8 3.699 -0.033 0.214 -0.247 -18.353 4.055 0.068 C4 #12 O2 #2 2.912 0.707 1.433 -0.726 -16.011 3.771 0.068 C4 #12 N3 #6 3.629 -0.060 0.130 -0.190 -3.159 3.819 0.068 C4 #12 C3 #11 3.817 -0.052 0.151 -0.204 7.381 4.075 0.067 C5 #13 N1 #3 3.244 0.210 0.683 -0.474 -14.965 3.914 0.070 C5 #13 O3 #4 4.146 -0.053 0.020 -0.073 -15.068 3.771 0.068 C5 #13 N3 #6 4.136 -0.057 0.024 -0.081 -2.777 3.819 0.068 C5 #13 N4 #7 4.354 -0.055 0.020 -0.075 6.325 3.961 0.070 C5 #13 C2 #10 4.567 -0.048 0.015 -0.063 -3.053 4.075 0.067 C5 #13 C3 #11 3.548 0.040 0.368 -0.328 5.950 4.075 0.067 C6 #14 N1 #3 3.639 -0.013 0.262 -0.275 -19.564 4.055 0.068 C6 #14 N3 #6 2.776 2.330 3.634 -1.304 -4.516 3.975 0.064 C7 #15 O2 #2 3.702 -0.051 0.136 -0.187 -4.866 3.936 0.063 C7 #15 O3 #4 4.099 -0.059 0.037 -0.096 -5.867 3.936 0.063 C7 #15 N2 #5 4.114 -0.063 0.045 -0.108 -5.330 3.995 0.065 C7 #15 N5 #8 4.663 -0.043 0.011 -0.054 -6.836 4.055 0.068 C7 #15 C1 #9 3.687 0.020 0.333 -0.313 3.743 4.193 0.068 C7 #15 C4 #12 3.437 0.130 0.532 -0.403 2.156 4.075 0.067 C7 #15 C6 #14 3.562 0.108 0.500 -0.392 3.048 4.193 0.068 C8 #16 O3 #4 3.850 -0.067 0.052 -0.118 -26.689 3.771 0.068 C8 #16 N3 #6 3.285 0.071 0.435 -0.364 -4.304 3.819 0.068 C8 #16 N4 #7 3.568 -0.019 0.258 -0.276 9.508 3.961 0.070 C8 #16 C1 #9 4.583 -0.047 0.014 -0.062 17.216 4.075 0.067 C8 #16 C2 #10 3.689 -0.024 0.230 -0.254 -4.655 4.075 0.067 C9 #17 N3 #6 3.594 -0.056 0.147 -0.203 -3.189 3.819 0.068 C9 #17 C1 #9 4.565 -0.048 0.015 -0.063 10.497 4.075 0.067 C9 #17 C3 #11 4.293 -0.061 0.034 -0.095 6.572 4.075 0.067 C9 #17 C5 #13 3.740 -0.060 0.130 -0.190 5.151 3.938 0.068 C9 #17 C7 #15 4.387 -0.056 0.026 -0.082 2.259 4.075 0.067 C9 #17 C8 #16 3.628 -0.042 0.190 -0.231 8.741 3.938 0.068 C10 #18 N1 #3 4.286 -0.056 0.021 -0.077 0.000 3.914 0.070 C10 #18 O3 #4 3.044 0.343 0.888 -0.545 0.000 3.771 0.068 C10 #18 N3 #6 3.854 -0.068 0.061 -0.129 0.000 3.819 0.068 C10 #18 C3 #11 3.775 -0.045 0.174 -0.219 0.000 4.075 0.067 C10 #18 C7 #15 3.261 0.392 0.957 -0.565 0.000 4.075 0.067 H1 #19 O2 #2 2.716 0.143 0.406 -0.263 0.000 3.325 0.035 H1 #19 O3 #4 3.384 -0.035 0.028 -0.063 0.000 3.325 0.035 H1 #19 C5 #13 2.722 0.391 0.733 -0.343 0.000 3.599 0.028 H1 #19 C8 #16 2.837 0.214 0.477 -0.263 0.000 3.599 0.028 H2 #20 O1 #1 2.755 0.106 0.345 -0.239 0.000 3.325 0.035 H2 #20 O2 #2 3.310 -0.035 0.037 -0.073 0.000 3.325 0.035 H2 #20 O3 #4 2.659 0.210 0.511 -0.301 0.000 3.325 0.035 H2 #20 N3 #6 3.277 -0.031 0.054 -0.085 0.000 3.409 0.033 H2 #20 C3 #11 3.325 0.009 0.125 -0.116 0.000 3.793 0.025 H2 #20 C7 #15 3.163 0.064 0.224 -0.160 0.000 3.793 0.025 H2 #20 C8 #16 2.786 0.282 0.577 -0.295 0.000 3.599 0.028 H2 #20 C9 #17 2.714 0.407 0.757 -0.349 0.000 3.599 0.028 H2 #20 H1 #19 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H3 #21 O3 #4 3.139 -0.030 0.073 -0.103 -10.622 3.325 0.035 H3 #21 C2 #10 3.732 -0.024 0.030 -0.055 -1.997 3.793 0.025 H3 #21 C3 #11 3.282 0.020 0.146 -0.126 3.442 3.793 0.025 H3 #21 C6 #14 3.298 0.016 0.138 -0.122 4.576 3.793 0.025 H4 #22 O1 #1 3.319 -0.035 0.036 -0.071 0.000 3.325 0.035 H4 #22 N1 #3 2.991 0.065 0.251 -0.185 0.000 3.563 0.030 H4 #22 C3 #11 3.661 -0.023 0.039 -0.062 0.000 3.793 0.025 H4 #22 C4 #12 3.327 -0.018 0.075 -0.094 0.000 3.599 0.028 H4 #22 C7 #15 2.650 0.888 1.386 -0.498 0.000 3.793 0.025 H4 #22 H2 #20 2.422 0.090 0.252 -0.162 0.000 2.970 0.022 H5 #23 O1 #1 2.718 0.141 0.402 -0.261 0.000 3.325 0.035 H5 #23 C10 #18 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H5 #23 H1 #19 2.450 0.071 0.222 -0.151 0.000 2.970 0.022 H6 #24 O2 #2 2.519 0.481 0.907 -0.426 0.000 3.325 0.035 H6 #24 N1 #3 2.717 0.371 0.715 -0.345 0.000 3.563 0.030 H6 #24 N4 #7 3.927 -0.024 0.010 -0.034 0.000 3.633 0.028 H6 #24 C3 #11 3.355 0.003 0.112 -0.109 0.000 3.793 0.025 H6 #24 C4 #12 3.032 0.056 0.227 -0.171 0.000 3.599 0.028 H6 #24 C10 #18 3.258 -0.010 0.097 -0.107 0.000 3.599 0.028 H6 #24 H4 #22 2.844 -0.020 0.037 -0.057 0.000 2.970 0.022 H7 #25 O1 #1 3.308 -0.035 0.038 -0.073 0.000 3.325 0.035 H7 #25 O2 #2 2.540 0.428 0.832 -0.404 0.000 3.325 0.035 H7 #25 C8 #16 3.355 -0.021 0.068 -0.089 0.000 3.599 0.028 H7 #25 C9 #17 2.993 0.078 0.264 -0.186 0.000 3.599 0.028 H7 #25 H1 #19 2.438 0.079 0.235 -0.156 0.000 2.970 0.022 H7 #25 H4 #22 2.704 -0.010 0.070 -0.080 0.000 2.970 0.022 H8 #26 O1 #1 3.373 -0.035 0.029 -0.064 0.000 3.325 0.035 H8 #26 C10 #18 2.803 0.257 0.541 -0.284 0.000 3.599 0.028 H8 #26 H1 #19 2.560 0.021 0.134 -0.114 0.000 2.970 0.022 H8 #26 H2 #20 2.945 -0.022 0.024 -0.046 0.000 2.970 0.022 H8 #26 H7 #25 2.836 -0.020 0.039 -0.058 0.000 2.970 0.022 H9 #27 N2 #5 2.435 -0.017 0.030 -0.047 -24.852 2.540 0.018 H9 #27 C2 #10 3.291 -0.030 0.048 -0.078 -4.520 3.403 0.031 H10 #28 N4 #7 2.959 -0.006 0.132 -0.138 13.225 3.299 0.034 H10 #28 C2 #10 2.722 0.187 0.453 -0.267 -5.448 3.403 0.031 H11 #29 O1 #1 2.356 -0.017 0.034 -0.051 -35.323 2.469 0.019 H11 #29 O3 #4 1.586 1.557 2.208 -0.651 -63.084 2.469 0.019 H11 #29 C2 #10 3.318 -0.031 0.043 -0.074 -5.123 3.403 0.031 H11 #29 C4 #12 2.845 0.023 0.188 -0.166 14.678 3.276 0.033 H11 #29 C7 #15 2.914 0.038 0.210 -0.172 4.139 3.403 0.031 H11 #29 C8 #16 3.140 -0.031 0.057 -0.087 21.934 3.276 0.033 H11 #29 C9 #17 2.594 0.234 0.534 -0.301 16.072 3.276 0.033 H11 #29 C10 #18 3.316 -0.033 0.028 -0.061 0.000 3.276 0.033 H11 #29 H2 #20 2.854 -0.021 0.016 -0.037 0.000 2.792 0.021 H11 #29 H3 #21 2.351 0.043 0.172 -0.129 7.111 2.792 0.021 H12 #30 C3 #11 3.176 -0.023 0.075 -0.098 6.400 3.403 0.031 H12 #30 C6 #14 2.951 0.023 0.181 -0.158 9.186 3.403 0.031 H12 #30 C7 #15 3.081 -0.011 0.108 -0.120 2.315 3.403 0.031 H12 #30 H10 #28 2.640 -0.021 0.019 -0.040 13.332 2.614 0.022 H13 #31 N3 #6 3.273 -0.034 0.022 -0.056 -4.997 3.146 0.036 H13 #31 C1 #9 3.713 -0.025 0.010 -0.035 18.390 3.403 0.031 H13 #31 C4 #12 3.236 -0.033 0.039 -0.072 8.489 3.276 0.033 H13 #31 H5 #23 2.340 0.049 0.182 -0.133 0.000 2.792 0.021 H13 #31 H8 #26 2.142 0.241 0.477 -0.235 0.000 2.792 0.021 H13 #31 H11 #29 2.394 -0.012 0.065 -0.076 24.833 2.614 0.022 H14 #32 C8 #16 2.743 0.078 0.288 -0.210 16.446 3.276 0.033 H14 #32 C10 #18 3.224 -0.033 0.041 -0.073 0.000 3.276 0.033 H14 #32 H4 #22 2.233 0.126 0.306 -0.180 0.000 2.792 0.021 H14 #32 H6 #24 2.527 -0.008 0.073 -0.081 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N-DIMETHOXYAMINE (AT -120 DEG.C) 981051414 New Structure Name/Conformational Index: FUHFAP ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR O1 #2 OR C1 #3 CR H1 #4 HC H2 #5 HC H3 #6 HC O1B #7 OR C1B #8 CR H1B #9 HC H2B #10 HC H3B #11 HC H4 #12 HNR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 8 O1 #2 6 C1 #3 1 H1 #4 5 H2 #5 5 H3 #6 5 O1B #7 6 C1B #8 1 H1B #9 5 H2B #10 5 H3B #11 5 H4 #12 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 O1 #2 0.000 C1 #3 0.000 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 O1B #7 0.000 C1B #8 0.000 H1B #9 0.000 H2B #10 0.000 H3B #11 0.000 H4 #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.560 O1 #2 -0.180 C1 #3 0.280 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 O1B #7 -0.180 C1B #8 0.280 H1B #9 0.000 H2B #10 0.000 H3B #11 0.000 H4 #12 0.360 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 15.71719 Bond Stretching 0.05866 Angle Bending 0.81927 Out-of-Plane Bending 0.00000 Stretch-Bend 0.09405 Bond Torsion Rotatable Bonds -3.99556 Ring Bonds 0.00000 Total Torsion -3.99556 Nonbonded vdW Repulsion 6.92464 vdW Attraction -3.80349 Net vdW 3.12115 Electrostatic 15.61962 RMS gradient = 2.67E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 O1 #2 8 6 0 1.456 1.450 0.006 0.014 5.059 N1 #1 O1B #7 8 6 0 1.456 1.450 0.006 0.013 5.059 N1 #1 H4 #12 8 23 0 1.023 1.019 0.004 0.009 6.490 O1 #2 C1 #3 6 1 0 1.423 1.418 0.005 0.009 5.047 C1 #3 H1 #4 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #3 H2 #5 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #3 H3 #6 1 5 0 1.095 1.093 0.002 0.001 4.766 O1B #7 C1B #8 6 1 0 1.423 1.418 0.005 0.009 5.047 C1B #8 H1B #9 1 5 0 1.095 1.093 0.002 0.001 4.766 C1B #8 H2B #10 1 5 0 1.093 1.093 0.000 0.000 4.766 C1B #8 H3B #11 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.0587 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #1 O1B 6 8 6 0 107.164 107.296 -0.132 0.001 1.776 O1 N1 #1 H4 6 8 23 0 101.179 100.510 0.669 0.008 0.861 O1B N1 #1 H4 6 8 23 0 101.178 100.510 0.668 0.008 0.861 N1 O1 #2 C1 8 6 1 0 108.066 105.422 2.644 0.245 1.629 O1 C1 #3 H1 6 1 5 0 110.527 108.577 1.950 0.064 0.781 O1 C1 #3 H2 6 1 5 0 108.284 108.577 -0.293 0.001 0.781 O1 C1 #3 H3 6 1 5 0 110.530 108.577 1.953 0.064 0.781 H1 C1 #3 H2 5 1 5 0 108.555 108.836 -0.281 0.001 0.516 H1 C1 #3 H3 5 1 5 0 110.307 108.836 1.471 0.024 0.516 H2 C1 #3 H3 5 1 5 0 108.567 108.836 -0.269 0.001 0.516 N1 O1B #7 C1B 8 6 1 0 108.061 105.422 2.639 0.244 1.629 O1B C1B #8 H1B 6 1 5 0 110.538 108.577 1.961 0.065 0.781 O1B C1B #8 H2B 6 1 5 0 108.284 108.577 -0.293 0.001 0.781 O1B C1B #8 H3B 6 1 5 0 110.528 108.577 1.951 0.064 0.781 H1B C1B #8 H2B 5 1 5 0 108.564 108.836 -0.272 0.001 0.516 H1B C1B #8 H3B 5 1 5 0 110.304 108.836 1.468 0.024 0.516 H2B C1B #8 H3B 5 1 5 0 108.553 108.836 -0.283 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 0.8193 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #1 O1B 6 8 6 0 107.164 -0.132 0.006 -0.001 0.300 O1B N1 #1 O1 6 8 6 0 107.164 -0.132 0.006 -0.001 0.300 O1 N1 #1 H4 6 8 23 0 101.179 0.669 0.006 0.004 0.418 H4 N1 #1 O1 23 8 6 0 101.179 0.669 0.004 0.000 0.020 O1B N1 #1 H4 6 8 23 0 101.178 0.668 0.006 0.004 0.418 H4 N1 #1 O1B 23 8 6 0 101.178 0.668 0.004 0.000 0.020 N1 O1 #2 C1 8 6 1 0 108.066 2.644 0.006 0.012 0.300 C1 O1 #2 N1 1 6 8 0 108.066 2.644 0.005 0.010 0.300 O1 C1 #3 H1 6 1 5 0 110.527 1.950 0.005 0.011 0.436 H1 C1 #3 O1 5 1 6 0 110.527 1.950 0.002 0.000 0.013 O1 C1 #3 H2 6 1 5 0 108.284 -0.293 0.005 -0.002 0.436 H2 C1 #3 O1 5 1 6 0 108.284 -0.293 0.000 0.000 0.013 O1 C1 #3 H3 6 1 5 0 110.530 1.953 0.005 0.011 0.436 H3 C1 #3 O1 5 1 6 0 110.530 1.953 0.002 0.000 0.013 H1 C1 #3 H2 5 1 5 0 108.555 -0.281 0.002 0.000 0.115 H2 C1 #3 H1 5 1 5 0 108.555 -0.281 0.000 0.000 0.115 H1 C1 #3 H3 5 1 5 0 110.307 1.471 0.002 0.001 0.115 H3 C1 #3 H1 5 1 5 0 110.307 1.471 0.002 0.001 0.115 H2 C1 #3 H3 5 1 5 0 108.567 -0.269 0.000 0.000 0.115 H3 C1 #3 H2 5 1 5 0 108.567 -0.269 0.002 0.000 0.115 N1 O1B #7 C1B 8 6 1 0 108.061 2.639 0.006 0.012 0.300 C1B O1B #7 N1 1 6 8 0 108.061 2.639 0.005 0.010 0.300 O1B C1B #8 H1B 6 1 5 0 110.538 1.961 0.005 0.011 0.436 H1B C1B #8 O1B 5 1 6 0 110.538 1.961 0.002 0.000 0.013 O1B C1B #8 H2B 6 1 5 0 108.284 -0.293 0.005 -0.002 0.436 H2B C1B #8 O1B 5 1 6 0 108.284 -0.293 0.000 0.000 0.013 O1B C1B #8 H3B 6 1 5 0 110.528 1.951 0.005 0.011 0.436 H3B C1B #8 O1B 5 1 6 0 110.528 1.951 0.002 0.000 0.013 H1B C1B #8 H2B 5 1 5 0 108.564 -0.272 0.002 0.000 0.115 H2B C1B #8 H1B 5 1 5 0 108.564 -0.272 0.000 0.000 0.115 H1B C1B #8 H3B 5 1 5 0 110.304 1.468 0.002 0.001 0.115 H3B C1B #8 H1B 5 1 5 0 110.304 1.468 0.002 0.001 0.115 H2B C1B #8 H3B 5 1 5 0 108.553 -0.283 0.000 0.000 0.115 H3B C1B #8 H2B 5 1 5 0 108.553 -0.283 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0941 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 O1B H4 #12 6 8 6 23 70.940 0.000 0.000 O1 N1 H4 O1B #7 6 8 23 6 -67.006 0.000 0.000 O1B N1 H4 O1 #2 6 8 23 6 67.006 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 O1 #2 C1 #3 H1 8 6 1 5 0 61.407 0.000 0.000 0.000 0.200 N1 O1 #2 C1 #3 H2 8 6 1 5 0 -179.804 0.000 0.000 0.000 0.200 N1 O1 #2 C1 #3 H3 8 6 1 5 0 -61.000 0.000 0.000 0.000 0.200 N1 O1B #7 C1B #8 H1B 8 6 1 5 0 61.002 0.000 0.000 0.000 0.200 N1 O1B #7 C1B #8 H2B 8 6 1 5 0 179.807 0.000 0.000 0.000 0.200 N1 O1B #7 C1B #8 H3B 8 6 1 5 0 -61.407 0.000 0.000 0.000 0.200 O1 N1 #1 O1B #7 C1B 6 8 6 1 0 124.740 -1.042 0.900 -1.100 -0.500 C1 O1 #2 N1 #1 O1B 1 6 8 6 0 -124.741 -1.042 0.900 -1.100 -0.500 C1 O1 #2 N1 #1 H4 1 6 8 23 0 129.722 -0.957 0.900 -1.100 -0.500 C1B O1B #7 N1 #1 H4 1 6 8 23 0 -129.722 -0.957 0.900 -1.100 -0.500 TOTAL TORSION STRAIN ENERGY = -3.9956 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 14.745 3.121 6.925 -3.803 15.620 -3.996 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #4 N1 #1 2.590 0.888 1.412 -0.524 0.000 3.667 0.028 H2 #5 N1 #1 3.284 -0.004 0.109 -0.114 0.000 3.667 0.028 H3 #6 N1 #1 2.587 0.901 1.429 -0.528 0.000 3.667 0.028 O1B #7 C1 #3 3.365 -0.006 0.279 -0.285 -3.675 3.771 0.068 O1B #7 H1 #4 3.327 -0.035 0.035 -0.070 0.000 3.325 0.035 C1B #8 O1 #2 3.365 -0.006 0.279 -0.285 -3.675 3.771 0.068 C1B #8 C1 #3 3.969 -0.067 0.061 -0.129 6.478 3.938 0.068 C1B #8 H1 #4 3.555 -0.028 0.033 -0.061 0.000 3.599 0.028 H1B #9 N1 #1 2.587 0.901 1.429 -0.528 0.000 3.667 0.028 H2B #10 N1 #1 3.284 -0.004 0.109 -0.114 0.000 3.667 0.028 H3B #11 N1 #1 2.590 0.888 1.412 -0.524 0.000 3.667 0.028 H3B #11 O1 #2 3.327 -0.035 0.035 -0.070 0.000 3.325 0.035 H3B #11 C1 #3 3.554 -0.028 0.033 -0.061 0.000 3.599 0.028 H3B #11 H1 #4 2.881 -0.021 0.032 -0.053 0.000 2.970 0.022 H4 #12 C1 #3 2.994 -0.017 0.102 -0.119 8.246 3.276 0.033 H4 #12 C1B #8 2.994 -0.017 0.102 -0.119 8.246 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-CYANO-1-NITRO-2-PHENYLETHENE 981051414 New Structure Name/Conformational Index: FUHSEG RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2N O2 #2 O2N N1 #3 NSP N2 #4 NO2 C1 #5 CSP C2 #6 C=C C3 #7 C=C C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB H3 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC H9 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 N1 #3 42 N2 #4 45 C1 #5 4 C2 #6 2 C3 #7 2 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 H3 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 H9 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H3 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H9 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.520 O2 #2 -0.520 N1 #3 -0.557 N2 #4 0.836 C1 #5 0.492 C2 #6 0.269 C3 #7 -0.178 C4 #8 0.028 C5 #9 -0.150 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 H3 #14 0.150 H5 #15 0.150 H6 #16 0.150 H7 #17 0.150 H8 #18 0.150 H9 #19 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 22.72122 Bond Stretching 1.62630 Angle Bending 4.87041 Out-of-Plane Bending 0.01561 Stretch-Bend 0.22973 Bond Torsion Rotatable Bonds 5.74434 Ring Bonds 0.02490 Total Torsion 5.76924 Nonbonded vdW Repulsion 43.75345 vdW Attraction -20.42313 Net vdW 23.33032 Electrostatic -13.12038 RMS gradient = 3.18E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N2 #4 32 45 0 1.238 1.233 0.005 0.015 9.420 O2 #2 N2 #4 32 45 0 1.240 1.233 0.007 0.033 9.420 N1 #3 C1 #5 42 4 0 1.162 1.160 0.002 0.003 16.582 N2 #4 C2 #6 45 2 0 1.449 1.430 0.019 0.123 4.725 C1 #5 C2 #6 4 2 1 1.413 1.415 -0.002 0.002 5.657 C2 #6 C3 #7 2 2 0 1.343 1.333 0.010 0.074 9.505 C3 #7 C4 #8 2 37 1 1.468 1.449 0.019 0.126 5.007 C3 #7 H3 #14 2 5 0 1.090 1.083 0.007 0.016 5.170 C4 #8 C5 #9 37 37 0 1.401 1.374 0.027 0.268 5.573 C4 #8 C9 #13 37 37 0 1.400 1.374 0.026 0.263 5.573 C5 #9 C6 #10 37 37 0 1.397 1.374 0.023 0.199 5.573 C5 #9 H5 #15 37 5 0 1.088 1.084 0.004 0.006 5.306 C6 #10 C7 #11 37 37 0 1.393 1.374 0.019 0.145 5.573 C6 #10 H6 #16 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #11 C8 #12 37 37 0 1.393 1.374 0.019 0.143 5.573 C7 #11 H7 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #12 C9 #13 37 37 0 1.396 1.374 0.022 0.192 5.573 C8 #12 H8 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #13 H9 #19 37 5 0 1.088 1.084 0.004 0.007 5.306 TOTAL BOND STRAIN ENERGY = 1.6263 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N2 #4 O2 32 45 32 0 124.361 128.036 -3.675 0.445 1.467 O1 N2 #4 C2 32 45 2 0 117.834 118.082 -0.248 0.002 1.294 O2 N2 #4 C2 32 45 2 0 117.801 118.082 -0.281 0.002 1.294 N1 C1 #5 C2 42 4 2 1 177.813 180.000 -2.187 0.050 0.474 N2 C2 #6 C1 45 2 4 1 113.675 109.426 4.249 0.445 1.158 N2 C2 #6 C3 45 2 2 0 118.204 109.231 8.973 1.976 1.194 C1 C2 #6 C3 4 2 2 1 128.087 121.053 7.034 0.930 0.902 C2 C3 #7 C4 2 2 37 1 124.795 117.508 7.287 0.661 0.598 C2 C3 #7 H3 2 2 5 0 121.173 121.004 0.169 0.000 0.535 C4 C3 #7 H3 37 2 5 1 114.015 117.423 -3.408 0.128 0.491 C3 C4 #8 C5 2 37 37 1 121.903 119.695 2.208 0.075 0.712 C3 C4 #8 C9 2 37 37 1 118.855 119.695 -0.840 0.011 0.712 C5 C4 #8 C9 37 37 37 0 119.213 119.977 -0.764 0.009 0.669 C4 C5 #9 C6 37 37 37 0 120.259 119.977 0.282 0.001 0.669 C4 C5 #9 H5 37 37 5 0 121.344 120.571 0.773 0.007 0.563 C6 C5 #9 H5 37 37 5 0 118.396 120.571 -2.175 0.059 0.563 C5 C6 #10 C7 37 37 37 0 120.141 119.977 0.164 0.000 0.669 C5 C6 #10 H6 37 37 5 0 119.961 120.571 -0.610 0.005 0.563 C7 C6 #10 H6 37 37 5 0 119.898 120.571 -0.673 0.006 0.563 C6 C7 #11 C8 37 37 37 0 119.944 119.977 -0.033 0.000 0.669 C6 C7 #11 H7 37 37 5 0 120.011 120.571 -0.560 0.004 0.563 C8 C7 #11 H7 37 37 5 0 120.045 120.571 -0.526 0.003 0.563 C7 C8 #12 C9 37 37 37 0 120.049 119.977 0.072 0.000 0.669 C7 C8 #12 H8 37 37 5 0 119.925 120.571 -0.646 0.005 0.563 C9 C8 #12 H8 37 37 5 0 120.026 120.571 -0.545 0.004 0.563 C4 C9 #13 C8 37 37 37 0 120.381 119.977 0.404 0.002 0.669 C4 C9 #13 H9 37 37 5 0 120.821 120.571 0.250 0.001 0.563 C8 C9 #13 H9 37 37 5 0 118.797 120.571 -1.774 0.039 0.563 TOTAL ANGLE STRAIN ENERGY = 4.8704 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N2 #4 O2 32 45 32 0 124.361 -3.675 0.005 -0.013 0.300 O2 N2 #4 O1 32 45 32 0 124.361 -3.675 0.007 -0.020 0.300 O1 N2 #4 C2 32 45 2 0 117.834 -0.248 0.005 -0.001 0.300 C2 N2 #4 O1 2 45 32 0 117.834 -0.248 0.019 -0.004 0.300 O2 N2 #4 C2 32 45 2 0 117.801 -0.281 0.007 -0.001 0.300 C2 N2 #4 O2 2 45 32 0 117.801 -0.281 0.019 -0.004 0.300 N2 C2 #6 C1 45 2 4 1 113.675 4.249 0.019 0.062 0.300 C1 C2 #6 N2 4 2 45 1 113.675 4.249 -0.002 -0.007 0.300 N2 C2 #6 C3 45 2 2 0 118.204 8.973 0.019 0.131 0.300 C3 C2 #6 N2 2 2 45 0 118.204 8.973 0.010 0.071 0.300 C1 C2 #6 C3 4 2 2 2 128.087 7.034 -0.002 -0.012 0.300 C3 C2 #6 C1 2 2 4 2 128.087 7.034 0.010 0.056 0.300 C2 C3 #7 C4 2 2 37 2 124.795 7.287 0.010 0.027 0.143 C4 C3 #7 C2 37 2 2 2 124.795 7.287 0.019 0.060 0.172 C2 C3 #7 H3 2 2 5 0 121.173 0.169 0.010 0.001 0.207 H3 C3 #7 C2 5 2 2 0 121.173 0.169 0.007 0.000 0.157 C4 C3 #7 H3 37 2 5 2 114.015 -3.408 0.019 -0.047 0.288 H3 C3 #7 C4 5 2 37 2 114.015 -3.408 0.007 -0.009 0.153 C3 C4 #8 C5 2 37 37 1 121.903 2.208 0.019 0.034 0.321 C5 C4 #8 C3 37 37 2 1 121.903 2.208 0.027 0.035 0.235 C3 C4 #8 C9 2 37 37 1 118.855 -0.840 0.019 -0.013 0.321 C9 C4 #8 C3 37 37 2 1 118.855 -0.840 0.026 -0.013 0.235 C5 C4 #8 C9 37 37 37 0 119.213 -0.764 0.027 0.021 -0.411 C9 C4 #8 C5 37 37 37 0 119.213 -0.764 0.026 0.021 -0.411 C4 C5 #9 C6 37 37 37 0 120.259 0.282 0.027 -0.008 -0.411 C6 C5 #9 C4 37 37 37 0 120.259 0.282 0.023 -0.007 -0.411 C4 C5 #9 H5 37 37 5 0 121.344 0.773 0.027 0.013 0.250 H5 C5 #9 C4 5 37 37 0 121.344 0.773 0.004 0.002 0.279 C6 C5 #9 H5 37 37 5 0 118.396 -2.175 0.023 -0.031 0.250 H5 C5 #9 C6 5 37 37 0 118.396 -2.175 0.004 -0.006 0.279 C5 C6 #10 C7 37 37 37 0 120.141 0.164 0.023 -0.004 -0.411 C7 C6 #10 C5 37 37 37 0 120.141 0.164 0.019 -0.003 -0.411 C5 C6 #10 H6 37 37 5 0 119.961 -0.610 0.023 -0.009 0.250 H6 C6 #10 C5 5 37 37 0 119.961 -0.610 0.004 -0.002 0.279 C7 C6 #10 H6 37 37 5 0 119.898 -0.673 0.019 -0.008 0.250 H6 C6 #10 C7 5 37 37 0 119.898 -0.673 0.004 -0.002 0.279 C6 C7 #11 C8 37 37 37 0 119.944 -0.033 0.019 0.001 -0.411 C8 C7 #11 C6 37 37 37 0 119.944 -0.033 0.019 0.001 -0.411 C6 C7 #11 H7 37 37 5 0 120.011 -0.560 0.019 -0.007 0.250 H7 C7 #11 C6 5 37 37 0 120.011 -0.560 0.003 -0.001 0.279 C8 C7 #11 H7 37 37 5 0 120.045 -0.526 0.019 -0.006 0.250 H7 C7 #11 C8 5 37 37 0 120.045 -0.526 0.003 -0.001 0.279 C7 C8 #12 C9 37 37 37 0 120.049 0.072 0.019 -0.001 -0.411 C9 C8 #12 C7 37 37 37 0 120.049 0.072 0.022 -0.002 -0.411 C7 C8 #12 H8 37 37 5 0 119.925 -0.646 0.019 -0.008 0.250 H8 C8 #12 C7 5 37 37 0 119.925 -0.646 0.003 -0.002 0.279 C9 C8 #12 H8 37 37 5 0 120.026 -0.545 0.022 -0.008 0.250 H8 C8 #12 C9 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279 C4 C9 #13 C8 37 37 37 0 120.381 0.404 0.026 -0.011 -0.411 C8 C9 #13 C4 37 37 37 0 120.381 0.404 0.022 -0.009 -0.411 C4 C9 #13 H9 37 37 5 0 120.821 0.250 0.026 0.004 0.250 H9 C9 #13 C4 5 37 37 0 120.821 0.250 0.004 0.001 0.279 C8 C9 #13 H9 37 37 5 0 118.797 -1.774 0.022 -0.025 0.250 H9 C9 #13 C8 5 37 37 0 118.797 -1.774 0.004 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2297 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N2 O2 C2 #6 32 45 32 2 -0.582 0.001 0.150 O1 N2 C2 O2 #2 32 45 2 32 0.543 0.001 0.150 O2 N2 C2 O1 #1 32 45 2 32 -0.543 0.001 0.150 N2 C2 C1 C3 #7 45 2 4 2 -1.712 0.001 0.020 N2 C2 C3 C1 #5 45 2 2 4 1.780 0.001 0.020 C1 C2 C3 N2 #4 4 2 2 45 -1.993 0.002 0.020 C2 C3 C4 H3 #14 2 2 37 5 -1.338 0.001 0.017 C2 C3 H3 C4 #8 2 2 5 37 1.285 0.001 0.017 C4 C3 H3 C2 #6 37 2 5 2 -1.203 0.001 0.017 C3 C4 C5 C9 #13 2 37 37 37 1.762 0.002 0.031 C3 C4 C9 C5 #9 2 37 37 37 -1.707 0.002 0.031 C5 C4 C9 C3 #7 37 37 37 2 1.713 0.002 0.031 C4 C5 C6 H5 #15 37 37 37 5 -0.315 0.000 0.015 C4 C5 H5 C6 #10 37 37 5 37 0.319 0.000 0.015 C6 C5 H5 C4 #8 37 37 5 37 -0.309 0.000 0.015 C5 C6 C7 H6 #16 37 37 37 5 -0.099 0.000 0.015 C5 C6 H6 C7 #11 37 37 5 37 0.099 0.000 0.015 C7 C6 H6 C5 #9 37 37 5 37 -0.099 0.000 0.015 C6 C7 C8 H7 #17 37 37 37 5 -0.170 0.000 0.015 C6 C7 H7 C8 #12 37 37 5 37 0.170 0.000 0.015 C8 C7 H7 C6 #10 37 37 5 37 -0.170 0.000 0.015 C7 C8 C9 H8 #18 37 37 37 5 0.000 0.000 0.015 C7 C8 H8 C9 #13 37 37 5 37 0.000 0.000 0.015 C9 C8 H8 C7 #11 37 37 5 37 0.000 0.000 0.015 C4 C9 C8 H9 #19 37 37 37 5 -0.311 0.000 0.015 C4 C9 H9 C8 #12 37 37 5 37 0.313 0.000 0.015 C8 C9 H9 C4 #8 37 37 5 37 -0.306 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0156 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N2 #4 C2 #6 C1 32 45 2 4 2 29.011 0.423 0.000 1.800 0.000 O1 N2 #4 C2 #6 C3 32 45 2 2 0 -152.932 0.458 0.000 2.212 0.000 O2 N2 #4 C2 #6 C1 32 45 2 4 2 -151.603 0.407 0.000 1.800 0.000 O2 N2 #4 C2 #6 C3 32 45 2 2 0 26.454 0.439 0.000 2.212 0.000 N2 C2 #6 C3 #7 C4 45 2 2 37 0 -178.435 0.009 0.000 12.000 0.000 N2 C2 #6 C3 #7 H3 45 2 2 5 0 0.000 0.000 0.000 12.000 0.000 C1 C2 #6 C3 #7 C4 4 2 2 37 0 -0.697 0.002 0.000 12.000 0.000 C1 C2 #6 C3 #7 H3 4 2 2 5 0 177.739 0.019 0.000 12.000 0.000 C2 C3 #7 C4 #8 C5 2 2 37 37 1 -57.704 1.103 0.000 1.542 0.434 C2 C3 #7 C4 #8 C9 2 2 37 37 1 124.307 1.481 0.000 1.542 0.434 C3 C4 #8 C5 #9 C6 2 37 37 37 0 -179.246 0.001 0.000 7.000 0.000 C3 C4 #8 C5 #9 H5 2 37 37 5 0 0.385 0.000 0.000 7.000 0.000 C3 C4 #8 C9 #13 C8 2 37 37 37 0 179.262 0.001 0.000 7.000 0.000 C3 C4 #8 C9 #13 H9 2 37 37 5 0 -1.101 0.003 0.000 7.000 0.000 C4 C5 #9 C6 #10 C7 37 37 37 37 0 0.547 0.001 0.000 7.000 0.000 C4 C5 #9 C6 #10 H6 37 37 37 5 0 -179.568 0.000 0.000 7.000 0.000 C4 C9 #13 C8 #12 C7 37 37 37 37 0 -0.452 0.000 0.000 7.000 0.000 C4 C9 #13 C8 #12 H8 37 37 37 5 0 179.558 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 H3 37 37 2 5 1 123.761 0.550 0.000 1.308 -0.357 C5 C4 #8 C9 #13 C8 37 37 37 37 0 1.218 0.003 0.000 7.000 0.000 C5 C4 #8 C9 #13 H9 37 37 37 5 0 -179.144 0.002 0.000 7.000 0.000 C5 C6 #10 C7 #11 C8 37 37 37 37 0 0.234 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H7 37 37 37 5 0 -179.963 0.000 0.000 7.000 0.000 C6 C5 #9 C4 #8 C9 37 37 37 37 0 -1.264 0.003 0.000 7.000 0.000 C6 C7 #11 C8 #12 C9 37 37 37 37 0 -0.281 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H8 37 37 37 5 0 179.709 0.000 0.000 7.000 0.000 C7 C6 #10 C5 #9 H5 37 37 37 5 0 -179.095 0.002 0.000 7.000 0.000 C7 C8 #12 C9 #13 H9 37 37 37 5 0 179.904 0.000 0.000 7.000 0.000 C8 C7 #11 C6 #10 H6 37 37 37 5 0 -179.652 0.000 0.000 7.000 0.000 C9 C4 #8 C3 #7 H3 37 37 2 5 1 -54.228 0.853 0.000 1.308 -0.357 C9 C4 #8 C5 #9 H5 37 37 37 5 0 178.367 0.006 0.000 7.000 0.000 C9 C8 #12 C7 #11 H7 37 37 37 5 0 179.915 0.000 0.000 7.000 0.000 H5 C5 #9 C6 #10 H6 5 37 37 5 0 0.790 0.001 0.000 7.000 0.000 H6 C6 #10 C7 #11 H7 5 37 37 5 0 0.152 0.000 0.000 7.000 0.000 H7 C7 #11 C8 #12 H8 5 37 37 5 0 -0.095 0.000 0.000 7.000 0.000 H8 C8 #12 C9 #13 H9 5 37 37 5 0 -0.086 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.7692 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 15.954 23.330 43.753 -20.423 -13.120 5.744 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O1 #1 3.437 -0.035 0.227 -0.262 27.590 3.767 0.072 N2 #4 N1 #3 3.441 0.049 0.409 -0.359 -33.213 3.962 0.072 C1 #5 O1 #1 2.670 3.149 4.725 -1.576 -23.433 3.930 0.065 C1 #5 O2 #2 3.480 0.007 0.295 -0.288 -18.056 3.930 0.065 C3 #7 O1 #1 3.463 0.027 0.332 -0.305 6.576 3.955 0.064 C3 #7 O2 #2 2.715 2.802 4.261 -1.459 8.357 3.955 0.064 C3 #7 N1 #3 3.550 0.029 0.352 -0.323 6.876 4.055 0.068 C4 #8 O2 #2 4.162 -0.059 0.033 -0.092 -1.164 3.955 0.064 C4 #8 N1 #3 3.829 -0.057 0.140 -0.198 -1.355 4.055 0.068 C4 #8 N2 #4 3.792 -0.043 0.193 -0.236 1.538 4.115 0.069 C4 #8 C1 #5 3.054 1.441 2.463 -1.022 1.121 4.174 0.068 C5 #9 N1 #3 3.780 -0.050 0.165 -0.215 7.246 4.055 0.068 C5 #9 N2 #4 4.545 -0.053 0.019 -0.072 -9.058 4.115 0.069 C5 #9 C1 #5 3.300 0.489 1.111 -0.622 -7.316 4.174 0.068 C5 #9 C2 #6 3.175 0.931 1.753 -0.822 -3.121 4.193 0.068 C6 #10 C1 #5 4.479 -0.058 0.027 -0.085 -5.412 4.174 0.068 C6 #10 C2 #6 4.508 -0.058 0.027 -0.084 -2.944 4.193 0.068 C6 #10 C3 #7 3.783 -0.020 0.245 -0.265 1.739 4.193 0.068 C7 #11 C3 #7 4.270 -0.067 0.054 -0.120 2.057 4.193 0.068 C7 #11 C4 #8 2.802 3.859 5.680 -1.821 -0.372 4.193 0.068 C8 #12 C2 #6 4.791 -0.045 0.012 -0.056 -2.772 4.193 0.068 C8 #12 C3 #7 3.758 -0.012 0.265 -0.277 1.750 4.193 0.068 C8 #12 C5 #9 2.790 4.024 5.895 -1.871 1.973 4.193 0.068 C9 #13 N2 #4 4.747 -0.043 0.011 -0.054 -8.677 4.115 0.069 C9 #13 C1 #5 4.137 -0.068 0.076 -0.144 -5.855 4.174 0.068 C9 #13 C2 #6 3.566 0.104 0.493 -0.389 -2.783 4.193 0.068 C9 #13 C6 #10 2.788 4.055 5.936 -1.881 1.975 4.193 0.068 H3 #14 O2 #2 2.445 0.805 1.351 -0.546 -10.380 3.368 0.034 H3 #14 N2 #4 2.615 0.797 1.290 -0.493 11.712 3.667 0.028 H3 #14 C1 #5 3.450 -0.014 0.075 -0.088 5.253 3.763 0.025 H3 #14 C5 #9 3.279 0.021 0.148 -0.127 -1.683 3.793 0.025 H3 #14 C9 #13 2.786 0.499 0.861 -0.362 -1.976 3.793 0.025 H5 #15 N1 #3 3.460 -0.029 0.043 -0.072 -7.907 3.563 0.030 H5 #15 C1 #5 3.054 0.115 0.309 -0.194 7.896 3.763 0.025 H5 #15 C2 #6 3.083 0.110 0.299 -0.189 4.284 3.793 0.025 H5 #15 C3 #7 2.761 0.558 0.941 -0.384 -2.371 3.793 0.025 H5 #15 C7 #11 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H5 #15 C8 #12 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H5 #15 C9 #13 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H6 #16 C4 #8 3.410 -0.006 0.093 -0.098 0.307 3.793 0.025 H6 #16 C8 #12 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H6 #16 C9 #13 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H6 #16 H5 #15 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H7 #17 C4 #8 3.890 -0.024 0.018 -0.042 0.359 3.793 0.025 H7 #17 C5 #9 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H7 #17 C9 #13 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H7 #17 H6 #16 2.479 0.055 0.194 -0.140 2.215 2.970 0.022 H8 #18 C4 #8 3.411 -0.006 0.092 -0.098 0.307 3.793 0.025 H8 #18 C5 #9 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H8 #18 C6 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H8 #18 H7 #17 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H9 #19 C2 #6 3.761 -0.025 0.027 -0.052 3.521 3.793 0.025 H9 #19 C3 #7 2.689 0.754 1.207 -0.453 -2.433 3.793 0.025 H9 #19 C5 #9 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H9 #19 C6 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H9 #19 C7 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H9 #19 H3 #14 2.710 -0.011 0.068 -0.078 2.707 2.970 0.022 H9 #19 H8 #18 2.465 0.063 0.207 -0.145 2.228 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-AMINO-1-BETA-D-RIBOFURANOSYL-1,2,4-TRIAZOLE-3-CARBOXAMIDI 981051414 New Structure Name/Conformational Index: FULRAF RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 15 SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N2 #2 N5A C3 #3 C5B N4 #4 N5B C5 #5 C5A C6 #6 CNN+ N7 #7 NCN+ N8 #8 NCN+ N9 #9 NC=N C1_ #10 CR C2_ #11 CR C3_ #12 CR C4_ #13 CR C5_ #14 CR O1_ #15 OR O2_ #16 OR O3_ #17 OR O5_ #18 OR H71 #19 HNN+ H72 #20 HNN+ H81 #21 HNN+ H82 #22 HNN+ H91 #23 HNCN H92 #24 HNCN H1_ #25 HC H2_ #26 HC H3_ #27 HC H4_ #28 HC H51_ #29 HC H52_ #30 HC H21_ #31 HOR H31_ #32 HOR H50 #33 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N2 #2 65 C3 #3 64 N4 #4 66 C5 #5 63 C6 #6 57 N7 #7 55 N8 #8 55 N9 #9 40 C1_ #10 1 C2_ #11 1 C3_ #12 1 C4_ #13 1 C5_ #14 1 O1_ #15 6 O2_ #16 6 O3_ #17 6 O5_ #18 6 H71 #19 36 H72 #20 36 H81 #21 36 H82 #22 36 H91 #23 28 H92 #24 28 H1_ #25 5 H2_ #26 5 H3_ #27 5 H4_ #28 5 H51_ #29 5 H52_ #30 5 H21_ #31 21 H31_ #32 21 H50 #33 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N7 #7 0.500 N8 #8 0.500 N9 #9 0.000 C1_ #10 0.000 C2_ #11 0.000 C3_ #12 0.000 C4_ #13 0.000 C5_ #14 0.000 O1_ #15 0.000 O2_ #16 0.000 O3_ #17 0.000 O5_ #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H1_ #25 0.000 H2_ #26 0.000 H3_ #27 0.000 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H21_ #31 0.000 H31_ #32 0.000 H50 #33 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.314 N2 #2 -0.707 C3 #3 0.440 N4 #4 -0.565 C5 #5 0.271 C6 #6 0.785 N7 #7 -0.754 N8 #8 -0.754 N9 #9 -0.884 C1_ #10 0.536 C2_ #11 0.280 C3_ #12 0.280 C4_ #13 0.280 C5_ #14 0.280 O1_ #15 -0.560 O2_ #16 -0.680 O3_ #17 -0.680 O5_ #18 -0.680 H71 #19 0.450 H72 #20 0.450 H81 #21 0.450 H82 #22 0.450 H91 #23 0.400 H92 #24 0.400 H1_ #25 0.000 H2_ #26 0.000 H3_ #27 0.000 H4_ #28 0.000 H51_ #29 0.000 H52_ #30 0.000 H21_ #31 0.400 H31_ #32 0.400 H50 #33 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 98.97748 Bond Stretching 2.52711 Angle Bending 7.95521 Out-of-Plane Bending -0.41103 Stretch-Bend 0.53332 Bond Torsion Rotatable Bonds 6.39615 Ring Bonds 11.44937 Total Torsion 17.84552 Nonbonded vdW Repulsion 46.77241 vdW Attraction -31.94837 Net vdW 14.82404 Electrostatic 55.70330 RMS gradient = 3.86E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 39 65 0 1.356 1.339 0.017 0.117 5.513 N1 #1 C5 #5 39 63 0 1.377 1.364 0.013 0.073 6.301 N1 #1 C1_ #10 39 1 0 1.459 1.445 0.014 0.090 6.114 N2 #2 C3 #3 65 64 0 1.334 1.335 -0.001 0.001 8.258 C3 #3 N4 #4 64 66 0 1.368 1.369 -0.001 0.001 4.456 C3 #3 C6 #6 64 57 1 1.474 1.438 0.036 0.444 5.135 N4 #4 C5 #5 66 63 0 1.315 1.313 0.002 0.002 8.326 C5 #5 N9 #9 63 40 0 1.341 1.348 -0.007 0.024 6.733 C6 #6 N7 #7 57 55 0 1.318 1.319 -0.001 0.001 7.227 C6 #6 N8 #8 57 55 0 1.315 1.319 -0.004 0.010 7.227 N7 #7 H71 #19 55 36 0 1.008 1.014 -0.006 0.019 6.744 N7 #7 H72 #20 55 36 0 1.026 1.014 0.012 0.065 6.744 N8 #8 H81 #21 55 36 0 1.019 1.014 0.005 0.010 6.744 N8 #8 H82 #22 55 36 0 1.009 1.014 -0.005 0.015 6.744 N9 #9 H91 #23 40 28 0 1.020 1.018 0.002 0.001 6.576 N9 #9 H92 #24 40 28 0 1.018 1.018 0.000 0.000 6.576 C1_ #10 C2_ #11 1 1 0 1.528 1.508 0.020 0.118 4.258 C1_ #10 O1_ #15 1 6 0 1.455 1.418 0.037 0.468 5.047 C1_ #10 H1_ #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C2_ #11 C3_ #12 1 1 0 1.520 1.508 0.012 0.044 4.258 C2_ #11 O2_ #16 1 6 0 1.436 1.418 0.018 0.111 5.047 C2_ #11 H2_ #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C3_ #12 C4_ #13 1 1 0 1.529 1.508 0.021 0.132 4.258 C3_ #12 O3_ #17 1 6 0 1.422 1.418 0.004 0.005 5.047 C3_ #12 H3_ #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C4_ #13 C5_ #14 1 1 0 1.537 1.508 0.029 0.236 4.258 C4_ #13 O1_ #15 1 6 0 1.448 1.418 0.030 0.304 5.047 C4_ #13 H4_ #28 1 5 0 1.097 1.093 0.004 0.004 4.766 C5_ #14 O5_ #18 1 6 0 1.437 1.418 0.019 0.124 5.047 C5_ #14 H51_ #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C5_ #14 H52_ #30 1 5 0 1.095 1.093 0.002 0.001 4.766 O2_ #16 H21_ #31 6 21 0 0.978 0.972 0.006 0.017 7.794 O3_ #17 H31_ #32 6 21 0 0.976 0.972 0.004 0.010 7.794 O5_ #18 H50 #33 6 21 0 0.984 0.972 0.012 0.078 7.794 TOTAL BOND STRAIN ENERGY = 2.5271 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C5 65 39 63 0 110.321 112.087 -1.766 0.089 1.284 N2 N1 #1 C1_ 65 39 1 0 120.359 118.049 2.310 0.128 1.111 C5 N1 #1 C1_ 63 39 1 0 128.922 123.380 5.542 0.553 0.854 N1 N2 #2 C3 39 65 64 0 101.638 101.550 0.088 0.000 1.738 N2 C3 #3 N4 65 64 66 0 115.380 115.369 0.011 0.000 1.055 N2 C3 #3 C6 65 64 57 1 119.884 117.950 1.934 0.082 1.020 N4 C3 #3 C6 66 64 57 1 124.708 121.017 3.691 0.279 0.959 C3 N4 #4 C5 64 66 63 0 103.306 103.779 -0.473 0.006 1.206 N1 C5 #5 N4 39 63 66 0 109.317 110.865 -1.548 0.054 1.012 N1 C5 #5 N9 39 63 40 0 124.107 119.261 4.846 0.553 1.112 N4 C5 #5 N9 66 63 40 0 126.522 130.926 -4.404 0.412 0.940 C3 C6 #6 N7 64 57 55 1 117.381 117.166 0.215 0.001 1.039 C3 C6 #6 N8 64 57 55 1 117.436 117.166 0.270 0.002 1.039 N7 C6 #6 N8 55 57 55 0 125.180 126.476 -1.296 0.032 0.855 C6 N7 #7 H71 57 55 36 0 123.856 119.499 4.357 0.267 0.663 C6 N7 #7 H72 57 55 36 0 117.860 119.499 -1.639 0.040 0.663 H71 N7 #7 H72 36 55 36 0 118.280 117.729 0.551 0.002 0.355 C6 N8 #8 H81 57 55 36 0 117.656 119.499 -1.843 0.050 0.663 C6 N8 #8 H82 57 55 36 0 122.947 119.499 3.448 0.169 0.663 H81 N8 #8 H82 36 55 36 0 119.394 117.729 1.665 0.021 0.355 C5 N9 #9 H91 63 40 28 0 116.318 116.188 0.130 0.000 0.670 C5 N9 #9 H92 63 40 28 0 121.972 116.188 5.784 0.472 0.670 H91 N9 #9 H92 28 40 28 0 110.776 109.160 1.616 0.032 0.560 N1 C1_ #10 C2_ 39 1 1 0 111.996 109.170 2.826 0.159 0.927 N1 C1_ #10 O1_ 39 1 6 0 108.489 106.464 2.025 0.132 1.485 N1 C1_ #10 H1_ 39 1 5 0 107.944 106.299 1.645 0.048 0.811 C2_ C1_ #10 O1_ 1 1 6 0 107.073 108.133 -1.060 0.025 0.992 C2_ C1_ #10 H1_ 1 1 5 0 113.418 110.549 2.869 0.112 0.636 O1_ C1_ #10 H1_ 6 1 5 0 107.740 108.577 -0.837 0.012 0.781 C1_ C2_ #11 C3_ 1 1 1 0 102.213 109.608 -7.395 1.073 0.851 C1_ C2_ #11 O2_ 1 1 6 0 110.513 108.133 2.380 0.121 0.992 C1_ C2_ #11 H2_ 1 1 5 0 113.902 110.549 3.353 0.153 0.636 C3_ C2_ #11 O2_ 1 1 6 0 109.779 108.133 1.646 0.058 0.992 C3_ C2_ #11 H2_ 1 1 5 0 113.081 110.549 2.532 0.088 0.636 O2_ C2_ #11 H2_ 6 1 5 0 107.318 108.577 -1.259 0.027 0.781 C2_ C3_ #12 C4_ 1 1 1 0 102.790 109.608 -6.818 0.908 0.851 C2_ C3_ #12 O3_ 1 1 6 0 111.788 108.133 3.655 0.283 0.992 C2_ C3_ #12 H3_ 1 1 5 0 109.711 110.549 -0.838 0.010 0.636 C4_ C3_ #12 O3_ 1 1 6 0 113.377 108.133 5.244 0.576 0.992 C4_ C3_ #12 H3_ 1 1 5 0 111.168 110.549 0.619 0.005 0.636 O3_ C3_ #12 H3_ 6 1 5 0 107.957 108.577 -0.620 0.007 0.781 C3_ C4_ #13 C5_ 1 1 1 0 113.344 109.608 3.736 0.254 0.851 C3_ C4_ #13 O1_ 1 1 6 0 106.959 108.133 -1.174 0.030 0.992 C3_ C4_ #13 H4_ 1 1 5 0 110.829 110.549 0.280 0.001 0.636 C5_ C4_ #13 O1_ 1 1 6 0 108.972 108.133 0.839 0.015 0.992 C5_ C4_ #13 H4_ 1 1 5 0 108.762 110.549 -1.787 0.045 0.636 O1_ C4_ #13 H4_ 6 1 5 0 107.808 108.577 -0.769 0.010 0.781 C4_ C5_ #14 O5_ 1 1 6 0 111.206 108.133 3.073 0.201 0.992 C4_ C5_ #14 H51_ 1 1 5 0 111.517 110.549 0.968 0.013 0.636 C4_ C5_ #14 H52_ 1 1 5 0 109.957 110.549 -0.592 0.005 0.636 O5_ C5_ #14 H51_ 6 1 5 0 108.572 108.577 -0.005 0.000 0.781 O5_ C5_ #14 H52_ 6 1 5 0 106.616 108.577 -1.961 0.067 0.781 H51_ C5_ #14 H52_ 5 1 5 0 108.820 108.836 -0.016 0.000 0.516 C1_ O1_ #15 C4_ 1 6 1 0 108.506 106.926 1.580 0.065 1.197 C2_ O2_ #16 H21_ 1 6 21 0 106.661 106.503 0.158 0.000 0.793 C3_ O3_ #17 H31_ 1 6 21 0 108.000 106.503 1.497 0.039 0.793 C5_ O5_ #18 H50 1 6 21 0 103.411 106.503 -3.092 0.170 0.793 TOTAL ANGLE STRAIN ENERGY = 7.9552 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C5 65 39 63 0 110.321 -1.766 0.017 -0.039 0.506 C5 N1 #1 N2 63 39 65 0 110.321 -1.766 0.013 -0.042 0.741 N2 N1 #1 C1_ 65 39 1 0 120.359 2.310 0.017 0.030 0.300 C1_ N1 #1 N2 1 39 65 0 120.359 2.310 0.014 0.025 0.300 C5 N1 #1 C1_ 63 39 1 0 128.922 5.542 0.013 0.090 0.500 C1_ N1 #1 C5 1 39 63 0 128.922 5.542 0.014 0.063 0.313 N1 N2 #2 C3 39 65 64 0 101.638 0.088 0.017 0.002 0.528 C3 N2 #2 N1 64 65 39 0 101.638 0.088 -0.001 0.000 0.644 N2 C3 #3 N4 65 64 66 0 115.380 0.011 -0.001 0.000 0.406 N4 C3 #3 N2 66 64 65 0 115.380 0.011 -0.001 0.000 0.066 N2 C3 #3 C6 65 64 57 1 119.884 1.934 -0.001 -0.002 0.300 C6 C3 #3 N2 57 64 65 1 119.884 1.934 0.036 0.052 0.300 N4 C3 #3 C6 66 64 57 1 124.708 3.691 -0.001 -0.004 0.300 C6 C3 #3 N4 57 64 66 1 124.708 3.691 0.036 0.100 0.300 C3 N4 #4 C5 64 66 63 0 103.306 -0.473 -0.001 0.000 -0.173 C5 N4 #4 C3 63 66 64 0 103.306 -0.473 0.002 -0.001 0.213 N1 C5 #5 N4 39 63 66 0 109.317 -1.548 0.013 -0.022 0.436 N4 C5 #5 N1 66 63 39 0 109.317 -1.548 0.002 -0.004 0.525 N1 C5 #5 N9 39 63 40 0 124.107 4.846 0.013 0.047 0.300 N9 C5 #5 N1 40 63 39 0 124.107 4.846 -0.007 -0.025 0.300 N4 C5 #5 N9 66 63 40 0 126.522 -4.404 0.002 -0.007 0.300 N9 C5 #5 N4 40 63 66 0 126.522 -4.404 -0.007 0.023 0.300 C3 C6 #6 N7 64 57 55 2 117.381 0.215 0.036 0.006 0.300 N7 C6 #6 C3 55 57 64 2 117.381 0.215 -0.001 0.000 0.300 C3 C6 #6 N8 64 57 55 2 117.436 0.270 0.036 0.007 0.300 N8 C6 #6 C3 55 57 64 2 117.436 0.270 -0.004 -0.001 0.300 N7 C6 #6 N8 55 57 55 0 125.180 -1.296 -0.001 0.000 0.125 N8 C6 #6 N7 55 57 55 0 125.180 -1.296 -0.004 0.002 0.125 C6 N7 #7 H71 57 55 36 0 123.856 4.357 -0.001 -0.001 0.080 H71 N7 #7 C6 36 55 57 0 123.856 4.357 -0.006 -0.006 0.093 C6 N7 #7 H72 57 55 36 0 117.860 -1.639 -0.001 0.000 0.080 H72 N7 #7 C6 36 55 57 0 117.860 -1.639 0.012 -0.004 0.093 H71 N7 #7 H72 36 55 36 0 118.280 0.551 -0.006 -0.001 0.106 H72 N7 #7 H71 36 55 36 0 118.280 0.551 0.012 0.002 0.106 C6 N8 #8 H81 57 55 36 0 117.656 -1.843 -0.004 0.002 0.080 H81 N8 #8 C6 36 55 57 0 117.656 -1.843 0.005 -0.002 0.093 C6 N8 #8 H82 57 55 36 0 122.947 3.448 -0.004 -0.003 0.080 H82 N8 #8 C6 36 55 57 0 122.947 3.448 -0.005 -0.004 0.093 H81 N8 #8 H82 36 55 36 0 119.394 1.665 0.005 0.002 0.106 H82 N8 #8 H81 36 55 36 0 119.394 1.665 -0.005 -0.002 0.106 C5 N9 #9 H91 63 40 28 0 116.318 0.130 -0.007 -0.001 0.300 H91 N9 #9 C5 28 40 63 0 116.318 0.130 0.002 0.000 0.100 C5 N9 #9 H92 63 40 28 0 121.972 5.784 -0.007 -0.030 0.300 H92 N9 #9 C5 28 40 63 0 121.972 5.784 0.000 -0.001 0.100 H91 N9 #9 H92 28 40 28 0 110.776 1.616 0.002 0.001 0.094 H92 N9 #9 H91 28 40 28 0 110.776 1.616 0.000 0.000 0.094 N1 C1_ #10 C2_ 39 1 1 0 111.996 2.826 0.014 0.061 0.595 C2_ C1_ #10 N1 1 1 39 0 111.996 2.826 0.020 0.020 0.144 N1 C1_ #10 O1_ 39 1 6 0 108.489 2.025 0.014 0.022 0.300 O1_ C1_ #10 N1 6 1 39 0 108.489 2.025 0.037 0.057 0.300 N1 C1_ #10 H1_ 39 1 5 0 107.944 1.645 0.014 0.036 0.607 H1_ C1_ #10 N1 5 1 39 0 107.944 1.645 0.001 0.000 0.092 C2_ C1_ #10 O1_ 1 1 6 0 107.073 -1.060 0.020 -0.009 0.173 O1_ C1_ #10 C2_ 6 1 1 0 107.073 -1.060 0.037 -0.041 0.417 C2_ C1_ #10 H1_ 1 1 5 0 113.418 2.869 0.020 0.033 0.227 H1_ C1_ #10 C2_ 5 1 1 0 113.418 2.869 0.001 0.001 0.070 O1_ C1_ #10 H1_ 6 1 5 0 107.740 -0.837 0.037 -0.034 0.436 H1_ C1_ #10 O1_ 5 1 6 0 107.740 -0.837 0.001 0.000 0.013 C1_ C2_ #11 C3_ 1 1 1 0 102.213 -7.395 0.020 -0.077 0.206 C3_ C2_ #11 C1_ 1 1 1 0 102.213 -7.395 0.012 -0.046 0.206 C1_ C2_ #11 O2_ 1 1 6 0 110.513 2.380 0.020 0.021 0.173 O2_ C2_ #11 C1_ 6 1 1 0 110.513 2.380 0.018 0.044 0.417 C1_ C2_ #11 H2_ 1 1 5 0 113.902 3.353 0.020 0.038 0.227 H2_ C2_ #11 C1_ 5 1 1 0 113.902 3.353 0.002 0.001 0.070 C3_ C2_ #11 O2_ 1 1 6 0 109.779 1.646 0.012 0.009 0.173 O2_ C2_ #11 C3_ 6 1 1 0 109.779 1.646 0.018 0.031 0.417 C3_ C2_ #11 H2_ 1 1 5 0 113.081 2.532 0.012 0.017 0.227 H2_ C2_ #11 C3_ 5 1 1 0 113.081 2.532 0.002 0.001 0.070 O2_ C2_ #11 H2_ 6 1 5 0 107.318 -1.259 0.018 -0.025 0.436 H2_ C2_ #11 O2_ 5 1 6 0 107.318 -1.259 0.002 0.000 0.013 C2_ C3_ #12 C4_ 1 1 1 0 102.790 -6.818 0.012 -0.043 0.206 C4_ C3_ #12 C2_ 1 1 1 0 102.790 -6.818 0.021 -0.075 0.206 C2_ C3_ #12 O3_ 1 1 6 0 111.788 3.655 0.012 0.019 0.173 O3_ C3_ #12 C2_ 6 1 1 0 111.788 3.655 0.004 0.014 0.417 C2_ C3_ #12 H3_ 1 1 5 0 109.711 -0.838 0.012 -0.006 0.227 H3_ C3_ #12 C2_ 5 1 1 0 109.711 -0.838 0.002 0.000 0.070 C4_ C3_ #12 O3_ 1 1 6 0 113.377 5.244 0.021 0.048 0.173 O3_ C3_ #12 C4_ 6 1 1 0 113.377 5.244 0.004 0.021 0.417 C4_ C3_ #12 H3_ 1 1 5 0 111.168 0.619 0.021 0.007 0.227 H3_ C3_ #12 C4_ 5 1 1 0 111.168 0.619 0.002 0.000 0.070 O3_ C3_ #12 H3_ 6 1 5 0 107.957 -0.620 0.004 -0.003 0.436 H3_ C3_ #12 O3_ 5 1 6 0 107.957 -0.620 0.002 0.000 0.013 C3_ C4_ #13 C5_ 1 1 1 0 113.344 3.736 0.021 0.041 0.206 C5_ C4_ #13 C3_ 1 1 1 0 113.344 3.736 0.029 0.055 0.206 C3_ C4_ #13 O1_ 1 1 6 0 106.959 -1.174 0.021 -0.011 0.173 O1_ C4_ #13 C3_ 6 1 1 0 106.959 -1.174 0.030 -0.037 0.417 C3_ C4_ #13 H4_ 1 1 5 0 110.829 0.280 0.021 0.003 0.227 H4_ C4_ #13 C3_ 5 1 1 0 110.829 0.280 0.004 0.000 0.070 C5_ C4_ #13 O1_ 1 1 6 0 108.972 0.839 0.029 0.010 0.173 O1_ C4_ #13 C5_ 6 1 1 0 108.972 0.839 0.030 0.026 0.417 C5_ C4_ #13 H4_ 1 1 5 0 108.762 -1.787 0.029 -0.029 0.227 H4_ C4_ #13 C5_ 5 1 1 0 108.762 -1.787 0.004 -0.001 0.070 O1_ C4_ #13 H4_ 6 1 5 0 107.808 -0.769 0.030 -0.025 0.436 H4_ C4_ #13 O1_ 5 1 6 0 107.808 -0.769 0.004 0.000 0.013 C4_ C5_ #14 O5_ 1 1 6 0 111.206 3.073 0.029 0.038 0.173 O5_ C5_ #14 C4_ 6 1 1 0 111.206 3.073 0.019 0.061 0.417 C4_ C5_ #14 H51_ 1 1 5 0 111.517 0.968 0.029 0.016 0.227 H51_ C5_ #14 C4_ 5 1 1 0 111.517 0.968 0.001 0.000 0.070 C4_ C5_ #14 H52_ 1 1 5 0 109.957 -0.592 0.029 -0.010 0.227 H52_ C5_ #14 C4_ 5 1 1 0 109.957 -0.592 0.002 0.000 0.070 O5_ C5_ #14 H51_ 6 1 5 0 108.572 -0.005 0.019 0.000 0.436 H51_ C5_ #14 O5_ 5 1 6 0 108.572 -0.005 0.001 0.000 0.013 O5_ C5_ #14 H52_ 6 1 5 0 106.616 -1.961 0.019 -0.040 0.436 H52_ C5_ #14 O5_ 5 1 6 0 106.616 -1.961 0.002 0.000 0.013 H51_ C5_ #14 H52_ 5 1 5 0 108.820 -0.016 0.001 0.000 0.115 H52_ C5_ #14 H51_ 5 1 5 0 108.820 -0.016 0.002 0.000 0.115 C1_ O1_ #15 C4_ 1 6 1 0 108.506 1.580 0.037 0.046 0.309 C4_ O1_ #15 C1_ 1 6 1 0 108.506 1.580 0.030 0.037 0.309 C2_ O2_ #16 H21_ 1 6 21 0 106.661 0.158 0.018 0.002 0.256 H21_ O2_ #16 C2_ 21 6 1 0 106.661 0.158 0.006 0.000 0.143 C3_ O3_ #17 H31_ 1 6 21 0 108.000 1.497 0.004 0.004 0.256 H31_ O3_ #17 C3_ 21 6 1 0 108.000 1.497 0.004 0.002 0.143 C5_ O5_ #18 H50 1 6 21 0 103.411 -3.092 0.019 -0.037 0.256 H50 O5_ #18 C5_ 21 6 1 0 103.411 -3.092 0.012 -0.013 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5333 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C5 C1_ #10 65 39 63 1 -5.708 0.014 0.020 N2 N1 C1_ C5 #5 65 39 1 63 6.205 0.017 0.020 C5 N1 C1_ N2 #2 63 39 1 65 -6.885 0.021 0.020 N2 C3 N4 C6 #6 65 64 66 57 1.611 0.002 0.040 N2 C3 C6 N4 #4 65 64 57 66 -1.679 0.002 0.040 N4 C3 C6 N2 #2 66 64 57 65 1.771 0.003 0.040 N1 C5 N4 N9 #9 39 63 66 40 -2.079 0.005 0.050 N1 C5 N9 N4 #4 39 63 40 66 2.369 0.006 0.050 N4 C5 N9 N1 #1 66 63 40 39 -2.441 0.007 0.050 C3 C6 N7 N8 #8 64 57 55 55 -0.506 0.000 0.080 C3 C6 N8 N7 #7 64 57 55 55 0.507 0.000 0.080 N7 C6 N8 C3 #3 55 57 55 64 -0.550 0.001 0.080 C6 N7 H71 H72 #20 57 55 36 36 0.671 0.000 0.020 C6 N7 H72 H71 #19 57 55 36 36 -0.630 0.000 0.020 H71 N7 H72 C6 #6 36 55 36 57 0.633 0.000 0.020 C6 N8 H81 H82 #22 57 55 36 36 0.498 0.000 0.020 C6 N8 H82 H81 #21 57 55 36 36 -0.526 0.000 0.020 H81 N8 H82 C6 #6 36 55 36 57 0.506 0.000 0.020 C5 N9 H91 H92 #24 63 40 28 28 32.401 -0.161 -0.007 C5 N9 H92 H91 #23 63 40 28 28 -34.485 -0.182 -0.007 H91 N9 H92 C5 #5 28 40 28 63 30.911 -0.147 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4110 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C3 #3 N4 39 65 64 66 0 1.954 0.008 0.000 7.000 0.000 N1 N2 #2 C3 #3 C6 39 65 64 57 0 -176.187 0.031 0.000 7.000 0.000 N1 C5 #5 N4 #4 C3 39 63 66 64 0 0.050 0.000 0.000 7.000 0.000 N1 C5 #5 N9 #9 H91 39 63 40 28 0 171.024 0.088 0.000 3.600 0.000 N1 C5 #5 N9 #9 H92 39 63 40 28 0 30.197 0.911 0.000 3.600 0.000 N1 C1_ #10 C2_ #11 C3_ 39 1 1 1 0 89.383 0.145 0.000 0.000 0.300 N1 C1_ #10 C2_ #11 O2_ 39 1 1 6 0 -153.831 0.120 0.000 0.000 0.300 N1 C1_ #10 C2_ #11 H2_ 39 1 1 5 0 -32.937 0.118 0.000 0.000 0.278 N1 C1_ #10 O1_ #15 C4_ 39 1 6 1 0 -109.242 0.185 0.000 0.000 0.200 N2 N1 #1 C5 #5 N4 65 39 63 66 0 1.162 0.002 0.000 4.000 0.000 N2 N1 #1 C5 #5 N9 65 39 63 40 0 178.651 0.002 0.000 4.000 0.000 N2 N1 #1 C1_ #10 C2_ 65 39 1 1 0 -88.370 0.000 0.000 0.000 0.000 N2 N1 #1 C1_ #10 O1_ 65 39 1 6 0 29.595 0.000 0.000 0.000 0.000 N2 N1 #1 C1_ #10 H1_ 65 39 1 5 0 146.083 0.000 0.000 0.000 0.000 N2 C3 #3 N4 #4 C5 65 64 66 63 0 -1.316 0.004 0.000 7.000 0.000 N2 C3 #3 C6 #6 N7 65 64 57 55 1 4.705 0.012 0.000 1.800 0.000 N2 C3 #3 C6 #6 N8 65 64 57 55 1 -175.866 0.009 0.000 1.800 0.000 C3 N2 #2 N1 #1 C5 64 65 39 63 0 -1.810 0.004 0.000 4.000 0.000 C3 N2 #2 N1 #1 C1_ 64 65 39 1 0 171.571 0.086 0.000 4.000 0.000 C3 N4 #4 C5 #5 N9 64 66 63 40 0 -177.363 0.015 0.000 7.000 0.000 C3 C6 #6 N7 #7 H71 64 57 55 36 0 179.856 0.000 0.000 10.000 0.000 C3 C6 #6 N7 #7 H72 64 57 55 36 0 0.615 0.001 0.000 10.000 0.000 C3 C6 #6 N8 #8 H81 64 57 55 36 2 -0.246 0.000 0.000 4.800 0.000 C3 C6 #6 N8 #8 H82 64 57 55 36 2 -179.653 0.000 0.000 4.800 0.000 N4 C3 #3 C6 #6 N7 66 64 57 55 1 -173.253 0.025 0.000 1.800 0.000 N4 C3 #3 C6 #6 N8 66 64 57 55 1 6.177 0.021 0.000 1.800 0.000 N4 C5 #5 N1 #1 C1_ 66 63 39 1 0 -171.494 0.088 0.000 4.000 0.000 N4 C5 #5 N9 #9 H91 66 63 40 28 0 -11.925 0.154 0.000 3.600 0.000 N4 C5 #5 N9 #9 H92 66 63 40 28 0 -152.752 0.755 0.000 3.600 0.000 C5 N1 #1 C1_ #10 C2_ 63 39 1 1 0 83.644 -0.098 0.000 -0.080 -0.056 C5 N1 #1 C1_ #10 O1_ 63 39 1 6 0 -158.391 0.000 0.000 0.000 0.000 C5 N1 #1 C1_ #10 H1_ 63 39 1 5 0 -41.903 -0.024 0.000 0.000 -0.113 C5 N4 #4 C3 #3 C6 63 66 64 57 0 176.724 0.023 0.000 7.000 0.000 N7 C6 #6 N8 #8 H81 55 57 55 36 0 179.134 0.002 0.273 8.025 0.692 N7 C6 #6 N8 #8 H82 55 57 55 36 0 -0.273 0.965 0.273 8.025 0.692 N8 C6 #6 N7 #7 H71 55 57 55 36 0 0.475 0.965 0.273 8.025 0.692 N8 C6 #6 N7 #7 H72 55 57 55 36 0 -178.765 0.004 0.273 8.025 0.692 N9 C5 #5 N1 #1 C1_ 40 63 39 1 0 5.996 0.044 0.000 4.000 0.000 C1_ C2_ #11 C3_ #12 C4_ 1 1 1 1 5 34.667 0.381 0.144 -0.547 1.126 C1_ C2_ #11 C3_ #12 O3_ 1 1 1 6 0 156.600 0.407 -0.688 1.757 0.477 C1_ C2_ #11 C3_ #12 H3_ 1 1 1 5 0 -83.671 -0.179 0.639 -0.630 0.264 C1_ C2_ #11 O2_ #16 H21_ 1 1 6 21 0 171.982 0.016 0.000 0.270 0.237 C1_ O1_ #15 C4_ #13 C3_ 1 6 1 1 5 10.826 -0.541 0.000 0.243 -0.596 C1_ O1_ #15 C4_ #13 C5_ 1 6 1 1 0 133.707 0.951 -0.681 0.755 0.755 C1_ O1_ #15 C4_ #13 H4_ 1 6 1 5 0 -108.411 1.002 0.571 0.319 0.570 C2_ C1_ #10 O1_ #15 C4_ 1 1 6 1 5 11.811 -0.531 0.000 0.243 -0.596 C2_ C3_ #12 C4_ #13 C5_ 1 1 1 1 0 -149.089 0.361 0.103 0.681 0.332 C2_ C3_ #12 C4_ #13 O1_ 1 1 1 6 5 -28.970 0.028 0.000 0.000 0.054 C2_ C3_ #12 C4_ #13 H4_ 1 1 1 5 0 88.295 -0.180 0.639 -0.630 0.264 C2_ C3_ #12 O3_ #17 H31_ 1 1 6 21 0 -64.554 0.224 0.000 0.270 0.237 C3_ C2_ #11 C1_ #10 O1_ 1 1 1 6 5 -29.423 0.028 0.000 0.000 0.054 C3_ C2_ #11 C1_ #10 H1_ 1 1 1 5 0 -148.133 0.017 0.639 -0.630 0.264 C3_ C2_ #11 O2_ #16 H21_ 1 1 6 21 0 -76.020 0.294 0.000 0.270 0.237 C3_ C4_ #13 C5_ #14 O5_ 1 1 1 6 0 65.311 0.972 -0.688 1.757 0.477 C3_ C4_ #13 C5_ #14 H51_ 1 1 1 5 0 -56.033 0.068 0.639 -0.630 0.264 C3_ C4_ #13 C5_ #14 H52_ 1 1 1 5 0 -176.836 0.000 0.639 -0.630 0.264 C4_ C3_ #12 C2_ #11 O2_ 1 1 1 6 0 -82.645 1.489 -0.688 1.757 0.477 C4_ C3_ #12 C2_ #11 H2_ 1 1 1 5 0 157.546 0.014 0.639 -0.630 0.264 C4_ C3_ #12 O3_ #17 H31_ 1 1 6 21 0 51.074 0.176 0.000 0.270 0.237 C4_ C5_ #14 O5_ #18 H50 1 1 6 21 0 42.009 0.170 0.000 0.270 0.237 C4_ O1_ #15 C1_ #10 H1_ 1 6 1 5 0 134.139 0.746 0.571 0.319 0.570 C5_ C4_ #13 C3_ #12 O3_ 1 1 1 6 0 90.061 1.653 -0.688 1.757 0.477 C5_ C4_ #13 C3_ #12 H3_ 1 1 1 5 0 -31.780 0.536 0.639 -0.630 0.264 O1_ C1_ #10 C2_ #11 O2_ 6 1 1 6 0 87.362 2.022 0.408 1.397 0.961 O1_ C1_ #10 C2_ #11 H2_ 6 1 1 5 0 -151.743 0.328 -0.654 1.072 0.279 O1_ C4_ #13 C3_ #12 O3_ 6 1 1 6 0 -149.820 0.866 0.408 1.397 0.961 O1_ C4_ #13 C3_ #12 H3_ 6 1 1 5 0 88.339 0.862 -0.654 1.072 0.279 O1_ C4_ #13 C5_ #14 O5_ 6 1 1 6 0 -53.656 1.258 0.408 1.397 0.961 O1_ C4_ #13 C5_ #14 H51_ 6 1 1 5 0 -175.001 0.012 -0.654 1.072 0.279 O1_ C4_ #13 C5_ #14 H52_ 6 1 1 5 0 64.197 0.403 -0.654 1.072 0.279 O2_ C2_ #11 C1_ #10 H1_ 6 1 1 5 0 -31.348 -0.186 -0.654 1.072 0.279 O2_ C2_ #11 C3_ #12 O3_ 6 1 1 6 0 39.287 1.178 0.408 1.397 0.961 O2_ C2_ #11 C3_ #12 H3_ 6 1 1 5 0 159.016 0.192 -0.654 1.072 0.279 O3_ C3_ #12 C2_ #11 H2_ 6 1 1 5 0 -80.522 0.735 -0.654 1.072 0.279 O3_ C3_ #12 C4_ #13 H4_ 6 1 1 5 0 -32.555 -0.171 -0.654 1.072 0.279 O5_ C5_ #14 C4_ #13 H4_ 6 1 1 5 0 -170.935 0.038 -0.654 1.072 0.279 H1_ C1_ #10 C2_ #11 H2_ 5 1 1 5 0 89.546 -1.090 0.284 -1.386 0.314 H2_ C2_ #11 C3_ #12 H3_ 5 1 1 5 0 39.208 -0.218 0.284 -1.386 0.314 H2_ C2_ #11 O2_ #16 H21_ 5 1 6 21 0 47.246 0.389 0.596 -0.276 0.346 H3_ C3_ #12 C4_ #13 H4_ 5 1 1 5 0 -154.396 -0.124 0.284 -1.386 0.314 H3_ C3_ #12 O3_ #17 H31_ 5 1 6 21 0 174.691 0.006 0.596 -0.276 0.346 H4_ C4_ #13 C5_ #14 H51_ 5 1 1 5 0 67.721 -0.978 0.284 -1.386 0.314 H4_ C4_ #13 C5_ #14 H52_ 5 1 1 5 0 -53.082 -0.648 0.284 -1.386 0.314 H51_ C5_ #14 O5_ #18 H50 5 1 6 21 0 165.060 0.042 0.596 -0.276 0.346 H52_ C5_ #14 O5_ #18 H50 5 1 6 21 0 -77.848 0.167 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 17.8455 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 76.923 14.824 46.772 -31.948 55.703 6.396 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 N1 #1 3.503 0.000 0.299 -0.299 17.274 3.938 0.070 C6 #6 C5 #5 3.535 0.037 0.359 -0.322 14.746 4.055 0.066 N7 #7 N1 #1 4.054 -0.064 0.035 -0.099 -19.169 3.846 0.070 N7 #7 N2 #2 2.746 1.708 2.852 -1.144 47.490 3.791 0.071 N7 #7 N4 #4 3.663 -0.072 0.069 -0.141 28.603 3.650 0.072 N7 #7 C5 #5 4.464 -0.046 0.014 -0.060 -15.011 3.975 0.064 N8 #8 N1 #1 4.458 -0.043 0.010 -0.053 -17.451 3.846 0.070 N8 #8 N2 #2 3.595 -0.062 0.139 -0.201 36.436 3.791 0.071 N8 #8 N4 #4 2.861 0.597 1.296 -0.699 36.481 3.650 0.072 N8 #8 C5 #5 4.118 -0.061 0.041 -0.102 -16.258 3.975 0.064 N9 #9 N2 #2 3.526 -0.028 0.246 -0.274 43.512 3.890 0.072 N9 #9 C3 #3 3.420 0.133 0.544 -0.411 -27.921 4.055 0.068 C1_ #10 C3 #3 3.483 0.087 0.456 -0.369 16.612 4.075 0.067 C1_ #10 N4 #4 3.614 -0.060 0.125 -0.185 -20.579 3.795 0.067 C1_ #10 N9 #9 3.048 0.641 1.348 -0.707 -38.061 3.914 0.070 C2_ #11 N2 #2 3.266 0.179 0.632 -0.453 -14.864 3.914 0.070 C2_ #11 C3 #3 4.213 -0.064 0.043 -0.107 9.596 4.075 0.067 C2_ #11 N4 #4 4.330 -0.045 0.012 -0.057 -12.001 3.795 0.067 C2_ #11 C5 #5 3.348 0.239 0.716 -0.477 5.551 4.075 0.067 C2_ #11 N9 #9 3.665 -0.055 0.160 -0.214 -22.124 3.914 0.070 C3_ #12 N1 #1 3.120 0.536 1.193 -0.657 6.906 3.961 0.070 C3_ #12 N2 #2 3.304 0.133 0.553 -0.420 -19.593 3.914 0.070 C3_ #12 C3 #3 4.407 -0.055 0.024 -0.080 9.179 4.075 0.067 C3_ #12 C5 #5 4.253 -0.062 0.038 -0.101 5.845 4.075 0.067 C4_ #13 N1 #1 3.272 0.225 0.709 -0.484 6.591 3.961 0.070 C4_ #13 N2 #2 3.327 0.110 0.512 -0.402 -19.463 3.914 0.070 C4_ #13 C3 #3 4.633 -0.045 0.012 -0.057 8.735 4.075 0.067 C4_ #13 C5 #5 4.612 -0.046 0.013 -0.059 5.394 4.075 0.067 C5_ #14 N1 #1 4.021 -0.069 0.058 -0.127 7.171 3.961 0.070 C5_ #14 N2 #2 3.531 -0.021 0.252 -0.273 -18.351 3.914 0.070 C5_ #14 C1_ #10 3.548 -0.019 0.248 -0.267 10.380 3.938 0.068 C5_ #14 C2_ #11 3.728 -0.058 0.135 -0.194 5.168 3.938 0.068 O1_ #15 N2 #2 2.694 1.833 3.022 -1.189 35.920 3.742 0.071 O1_ #15 C3 #3 3.981 -0.062 0.054 -0.116 -20.299 3.936 0.063 O1_ #15 C5 #5 3.683 -0.049 0.145 -0.193 -10.107 3.936 0.063 O2_ #16 N1 #1 3.681 -0.067 0.104 -0.171 -14.252 3.799 0.070 O2_ #16 C5 #5 4.430 -0.044 0.013 -0.058 -13.635 3.936 0.063 O2_ #16 C4_ #13 3.005 0.431 1.024 -0.593 -15.522 3.771 0.068 O2_ #16 O1_ #15 3.101 0.043 0.417 -0.374 30.100 3.558 0.076 O3_ #17 C1_ #10 3.635 -0.064 0.108 -0.173 -24.614 3.771 0.068 O3_ #17 C5_ #14 3.316 0.019 0.333 -0.313 -14.086 3.771 0.068 O3_ #17 O1_ #15 3.616 -0.075 0.062 -0.137 25.871 3.558 0.076 O3_ #17 O2_ #16 2.688 1.078 2.015 -0.937 42.057 3.558 0.076 O5_ #18 N1 #1 3.563 -0.055 0.156 -0.212 -19.625 3.799 0.070 O5_ #18 N2 #2 2.645 2.262 3.601 -1.339 59.224 3.742 0.071 O5_ #18 C3 #3 3.709 -0.052 0.132 -0.185 -26.430 3.936 0.063 O5_ #18 C6 #6 3.986 -0.060 0.030 -0.091 -43.909 3.742 0.069 O5_ #18 N7 #7 3.273 -0.025 0.260 -0.285 51.261 3.621 0.074 O5_ #18 C1_ #10 3.648 -0.065 0.103 -0.169 -32.705 3.771 0.068 O5_ #18 C2_ #11 4.042 -0.059 0.028 -0.086 -15.452 3.771 0.068 O5_ #18 C3_ #12 3.047 0.339 0.881 -0.543 -15.313 3.771 0.068 O5_ #18 O1_ #15 2.807 0.571 1.281 -0.710 33.192 3.558 0.076 O5_ #18 O3_ #17 4.068 -0.050 0.013 -0.063 37.285 3.558 0.076 H71 #19 C3 #3 3.338 -0.031 0.040 -0.071 14.554 3.403 0.031 H71 #19 N8 #8 2.648 0.075 0.296 -0.221 -31.343 3.146 0.036 H72 #20 N2 #2 2.327 -0.002 0.069 -0.072 -44.428 2.602 0.017 H72 #20 C3 #3 2.508 0.612 1.063 -0.452 19.281 3.403 0.031 H72 #20 N8 #8 3.233 -0.035 0.025 -0.060 -25.754 3.146 0.036 H72 #20 O5_ #18 2.253 -0.009 0.059 -0.069 -44.131 2.469 0.019 H81 #21 C3 #3 2.500 0.636 1.096 -0.461 19.340 3.403 0.031 H81 #21 N4 #4 2.444 -0.018 0.023 -0.041 -33.869 2.494 0.018 H81 #21 N7 #7 3.226 -0.035 0.026 -0.061 -25.812 3.146 0.036 H82 #22 C3 #3 3.332 -0.031 0.041 -0.072 14.579 3.403 0.031 H82 #22 N7 #7 2.633 0.086 0.315 -0.229 -31.516 3.146 0.036 H82 #22 H71 #19 2.548 -0.021 0.030 -0.051 25.887 2.614 0.022 H91 #23 N1 #1 3.282 -0.034 0.036 -0.070 9.388 3.299 0.034 H91 #23 N4 #4 2.588 -0.017 0.011 -0.028 -21.351 2.494 0.018 H92 #24 N1 #1 2.716 0.117 0.358 -0.241 11.309 3.299 0.034 H92 #24 C1_ #10 2.911 0.001 0.143 -0.143 24.026 3.276 0.033 H1_ #25 N2 #2 3.262 -0.016 0.090 -0.106 0.000 3.563 0.030 H1_ #25 C5 #5 2.767 0.543 0.921 -0.378 0.000 3.793 0.025 H1_ #25 N9 #9 2.827 0.203 0.470 -0.267 0.000 3.563 0.030 H1_ #25 C3_ #12 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028 H1_ #25 C4_ #13 3.165 0.008 0.138 -0.130 0.000 3.599 0.028 H1_ #25 O2_ #16 2.567 0.367 0.744 -0.377 0.000 3.325 0.035 H1_ #25 H92 #24 2.340 0.048 0.182 -0.133 0.000 2.792 0.021 H2_ #26 N1 #1 2.627 0.696 1.158 -0.462 0.000 3.633 0.028 H2_ #26 N2 #2 3.438 -0.028 0.047 -0.075 0.000 3.563 0.030 H2_ #26 C5 #5 3.096 0.101 0.285 -0.184 0.000 3.793 0.025 H2_ #26 N9 #9 3.293 -0.019 0.080 -0.099 0.000 3.563 0.030 H2_ #26 C4_ #13 3.354 -0.021 0.068 -0.089 0.000 3.599 0.028 H2_ #26 O1_ #15 3.338 -0.035 0.033 -0.069 0.000 3.325 0.035 H2_ #26 O3_ #17 2.908 0.016 0.185 -0.169 0.000 3.325 0.035 H2_ #26 H1_ #25 2.790 -0.017 0.047 -0.065 0.000 2.970 0.022 H3_ #27 N1 #1 3.023 0.078 0.265 -0.187 0.000 3.633 0.028 H3_ #27 N2 #2 2.845 0.183 0.439 -0.256 0.000 3.563 0.030 H3_ #27 C3 #3 3.791 -0.025 0.025 -0.049 0.000 3.793 0.025 H3_ #27 C5 #5 4.065 -0.021 0.010 -0.031 0.000 3.793 0.025 H3_ #27 C1_ #10 2.802 0.259 0.543 -0.285 0.000 3.599 0.028 H3_ #27 C5_ #14 2.646 0.562 0.973 -0.410 0.000 3.599 0.028 H3_ #27 O1_ #15 2.896 0.021 0.194 -0.173 0.000 3.325 0.035 H3_ #27 O2_ #16 3.337 -0.035 0.034 -0.069 0.000 3.325 0.035 H3_ #27 O5_ #18 2.638 0.242 0.559 -0.317 0.000 3.325 0.035 H3_ #27 H2_ #26 2.418 0.093 0.258 -0.164 0.000 2.970 0.022 H4_ #28 C1_ #10 2.991 0.079 0.266 -0.187 0.000 3.599 0.028 H4_ #28 C2_ #11 2.871 0.175 0.418 -0.243 0.000 3.599 0.028 H4_ #28 O2_ #16 2.962 -0.001 0.149 -0.150 0.000 3.325 0.035 H4_ #28 O3_ #17 2.582 0.338 0.702 -0.364 0.000 3.325 0.035 H4_ #28 O5_ #18 3.380 -0.035 0.029 -0.063 0.000 3.325 0.035 H4_ #28 H3_ #27 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022 H51_ #29 C3_ #12 2.807 0.251 0.532 -0.281 0.000 3.599 0.028 H51_ #29 O1_ #15 3.389 -0.035 0.028 -0.062 0.000 3.325 0.035 H51_ #29 O3_ #17 3.116 -0.028 0.080 -0.108 0.000 3.325 0.035 H51_ #29 H3_ #27 2.813 -0.019 0.043 -0.062 0.000 2.970 0.022 H51_ #29 H4_ #28 2.561 0.020 0.134 -0.113 0.000 2.970 0.022 H52_ #30 C3_ #12 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028 H52_ #30 O1_ #15 2.716 0.143 0.406 -0.263 0.000 3.325 0.035 H52_ #30 H4_ #28 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H21_ #31 C1_ #10 3.263 -0.033 0.035 -0.068 16.104 3.276 0.033 H21_ #31 C3_ #12 2.693 0.118 0.354 -0.236 10.170 3.276 0.033 H21_ #31 O3_ #17 2.508 -0.019 0.015 -0.034 -35.314 2.469 0.019 H21_ #31 H2_ #26 2.193 0.170 0.372 -0.202 0.000 2.792 0.021 H31_ #32 C2_ #11 2.638 0.174 0.444 -0.269 10.375 3.276 0.033 H31_ #32 C4_ #13 2.574 0.265 0.581 -0.316 10.631 3.276 0.033 H31_ #32 O2_ #16 2.381 -0.018 0.030 -0.048 -37.150 2.469 0.019 H31_ #32 H3_ #27 2.850 -0.021 0.016 -0.037 0.000 2.792 0.021 H31_ #32 H4_ #28 2.282 0.085 0.242 -0.157 0.000 2.792 0.021 H31_ #32 H21_ #31 2.212 0.038 0.166 -0.128 23.487 2.614 0.022 H50 #33 N1 #1 2.781 0.067 0.273 -0.206 14.731 3.299 0.034 H50 #33 N2 #2 1.899 0.379 0.644 -0.265 -48.163 2.602 0.017 H50 #33 C3 #3 3.055 -0.006 0.120 -0.127 18.823 3.403 0.031 H50 #33 C6 #6 3.564 -0.026 0.010 -0.037 28.841 3.252 0.033 H50 #33 N7 #7 3.124 -0.036 0.039 -0.075 -31.568 3.146 0.036 H50 #33 C1_ #10 3.001 -0.018 0.099 -0.117 23.319 3.276 0.033 H50 #33 C3_ #12 3.082 -0.027 0.071 -0.098 11.873 3.276 0.033 H50 #33 C4_ #13 2.421 0.621 1.089 -0.468 11.287 3.276 0.033 H50 #33 O1_ #15 2.236 -0.007 0.065 -0.072 -32.541 2.469 0.019 H50 #33 H72 #20 2.208 0.040 0.169 -0.129 26.470 2.614 0.022 H50 #33 H3_ #27 2.778 -0.021 0.023 -0.044 0.000 2.792 0.021 H50 #33 H51_ #29 2.822 -0.021 0.018 -0.039 0.000 2.792 0.021 H50 #33 H52_ #30 2.347 0.045 0.176 -0.131 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM ETHYL NITROSULFOACETATE MONOHYDRATE 981051414 New Structure Name/Conformational Index: FUNSIQ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO3 O1 #2 O=CO O2 #3 OC=O O3 #4 O2N O4 #5 O2N O5 #6 O3S O6 #7 O3S O7 #8 O3S N1 #9 NO2 C1 #10 COO C2 #11 CR C3 #12 CR C4 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 7 O2 #3 6 O3 #4 32 O4 #5 32 O5 #6 32 O6 #7 32 O7 #8 32 N1 #9 45 C1 #10 3 C2 #11 1 C3 #12 1 C4 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 -0.333 O6 #7 -0.333 O7 #8 -0.333 N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.345 O1 #2 -0.570 O2 #3 -0.430 O3 #4 -0.520 O4 #5 -0.520 O5 #6 -0.817 O6 #7 -0.817 O7 #8 -0.817 N1 #9 0.800 C1 #10 0.659 C2 #11 0.406 C3 #12 0.280 C4 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -67.11552 Bond Stretching 1.47880 Angle Bending 11.23324 Out-of-Plane Bending 0.43426 Stretch-Bend -1.62595 Bond Torsion Rotatable Bonds 0.15153 Ring Bonds 0.00000 Total Torsion 0.15153 Nonbonded vdW Repulsion 29.69275 vdW Attraction -18.27954 Net vdW 11.41321 Electrostatic -90.20061 RMS gradient = 3.86E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O5 #6 18 32 0 1.458 1.450 0.008 0.052 10.748 S1 #1 O6 #7 18 32 0 1.464 1.450 0.014 0.151 10.748 S1 #1 O7 #8 18 32 0 1.465 1.450 0.015 0.172 10.748 S1 #1 C2 #11 18 1 0 1.730 1.772 -0.042 0.447 3.258 O1 #2 C1 #10 7 3 0 1.223 1.222 0.001 0.000 12.950 O2 #3 C1 #10 6 3 0 1.384 1.355 0.029 0.331 5.801 O2 #3 C3 #12 6 1 0 1.433 1.418 0.015 0.081 5.047 O3 #4 N1 #9 32 45 0 1.245 1.233 0.012 0.099 9.420 O4 #5 N1 #9 32 45 0 1.242 1.233 0.009 0.055 9.420 N1 #9 C2 #11 45 1 0 1.470 1.480 -0.010 0.031 3.844 C1 #10 C2 #11 3 1 0 1.483 1.492 -0.009 0.024 4.190 C2 #11 H1 #14 1 5 0 1.097 1.093 0.004 0.006 4.766 C3 #12 C4 #13 1 1 0 1.516 1.508 0.008 0.021 4.258 C3 #12 H2 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #12 H3 #16 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #13 H4 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #13 H5 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #13 H6 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.4788 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O5 S1 #1 O6 32 18 32 0 114.139 120.924 -6.785 1.658 1.569 O5 S1 #1 O7 32 18 32 0 114.859 120.924 -6.065 1.319 1.569 O5 S1 #1 C2 32 18 1 0 107.025 107.066 -0.041 0.000 1.446 O6 S1 #1 O7 32 18 32 0 112.735 120.924 -8.189 2.438 1.569 O6 S1 #1 C2 32 18 1 0 103.669 107.066 -3.397 0.375 1.446 O7 S1 #1 C2 32 18 1 0 102.887 107.066 -4.179 0.570 1.446 C1 O2 #3 C3 3 6 1 0 114.262 108.055 6.207 0.746 0.923 O3 N1 #9 O4 32 45 32 0 122.992 128.036 -5.044 0.847 1.467 O3 N1 #9 C2 32 45 1 0 116.745 118.182 -1.437 0.058 1.260 O4 N1 #9 C2 32 45 1 0 119.819 118.182 1.637 0.073 1.260 O1 C1 #10 O2 7 3 6 0 121.580 124.425 -2.845 0.209 1.155 O1 C1 #10 C2 7 3 1 0 129.812 124.410 5.402 0.577 0.938 O2 C1 #10 C2 6 3 1 0 108.609 109.716 -1.107 0.028 1.043 S1 C2 #11 N1 18 1 45 0 109.738 105.273 4.465 0.545 1.287 S1 C2 #11 C1 18 1 3 0 115.166 108.119 7.047 1.159 1.120 S1 C2 #11 H1 18 1 5 0 106.647 106.855 -0.208 0.001 0.663 N1 C2 #11 C1 45 1 3 0 107.919 104.281 3.638 0.345 1.221 N1 C2 #11 H1 45 1 5 0 108.353 105.197 3.156 0.158 0.741 C1 C2 #11 H1 3 1 5 0 108.839 108.385 0.454 0.003 0.650 O2 C3 #12 C4 6 1 1 0 108.119 108.133 -0.014 0.000 0.992 O2 C3 #12 H2 6 1 5 0 109.763 108.577 1.186 0.024 0.781 O2 C3 #12 H3 6 1 5 0 109.725 108.577 1.148 0.022 0.781 C4 C3 #12 H2 1 1 5 0 109.668 110.549 -0.881 0.011 0.636 C4 C3 #12 H3 1 1 5 0 109.689 110.549 -0.860 0.010 0.636 H2 C3 #12 H3 5 1 5 0 109.851 108.836 1.015 0.012 0.516 C3 C4 #13 H4 1 1 5 0 110.911 110.549 0.362 0.002 0.636 C3 C4 #13 H5 1 1 5 0 110.605 110.549 0.056 0.000 0.636 C3 C4 #13 H6 1 1 5 0 110.601 110.549 0.052 0.000 0.636 H4 C4 #13 H5 5 1 5 0 108.854 108.836 0.018 0.000 0.516 H4 C4 #13 H6 5 1 5 0 108.859 108.836 0.023 0.000 0.516 H5 C4 #13 H6 5 1 5 0 106.899 108.836 -1.937 0.043 0.516 TOTAL ANGLE STRAIN ENERGY = 11.2332 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O5 S1 #1 O6 32 18 32 0 114.139 -6.785 0.008 -0.057 0.404 O6 S1 #1 O5 32 18 32 0 114.139 -6.785 0.014 -0.098 0.404 O5 S1 #1 O7 32 18 32 0 114.859 -6.065 0.008 -0.051 0.404 O7 S1 #1 O5 32 18 32 0 114.859 -6.065 0.015 -0.093 0.404 O5 S1 #1 C2 32 18 1 0 107.025 -0.041 0.008 0.000 0.390 C2 S1 #1 O5 1 18 32 0 107.025 -0.041 -0.042 0.000 -0.091 O6 S1 #1 O7 32 18 32 0 112.735 -8.189 0.014 -0.118 0.404 O7 S1 #1 O6 32 18 32 0 112.735 -8.189 0.015 -0.126 0.404 O6 S1 #1 C2 32 18 1 0 103.669 -3.397 0.014 -0.047 0.390 C2 S1 #1 O6 1 18 32 0 103.669 -3.397 -0.042 -0.033 -0.091 O7 S1 #1 C2 32 18 1 0 102.887 -4.179 0.015 -0.062 0.390 C2 S1 #1 O7 1 18 32 0 102.887 -4.179 -0.042 -0.040 -0.091 C1 O2 #3 C3 3 6 1 0 114.262 6.207 0.029 0.114 0.252 C3 O2 #3 C1 1 6 3 0 114.262 6.207 0.015 -0.036 -0.153 O3 N1 #9 O4 32 45 32 0 122.992 -5.044 0.012 -0.046 0.300 O4 N1 #9 O3 32 45 32 0 122.992 -5.044 0.009 -0.035 0.300 O3 N1 #9 C2 32 45 1 0 116.745 -1.437 0.012 -0.013 0.300 C2 N1 #9 O3 1 45 32 0 116.745 -1.437 -0.010 0.011 0.300 O4 N1 #9 C2 32 45 1 0 119.819 1.637 0.009 0.011 0.300 C2 N1 #9 O4 1 45 32 0 119.819 1.637 -0.010 -0.013 0.300 O1 C1 #10 O2 7 3 6 0 121.580 -2.845 0.001 -0.003 0.578 O2 C1 #10 O1 6 3 7 0 121.580 -2.845 0.029 -0.102 0.494 O1 C1 #10 C2 7 3 1 0 129.812 5.402 0.001 0.007 0.856 C2 C1 #10 O1 1 3 7 0 129.812 5.402 -0.009 -0.018 0.154 O2 C1 #10 C2 6 3 1 0 108.609 -1.107 0.029 -0.059 0.732 C2 C1 #10 O2 1 3 6 0 108.609 -1.107 -0.009 0.008 0.338 S1 C2 #11 N1 18 1 45 0 109.738 4.465 -0.042 -0.235 0.500 N1 C2 #11 S1 45 1 18 0 109.738 4.465 -0.010 -0.035 0.300 S1 C2 #11 C1 18 1 3 0 115.166 7.047 -0.042 -0.371 0.500 C1 C2 #11 S1 3 1 18 0 115.166 7.047 -0.009 -0.046 0.300 S1 C2 #11 H1 18 1 5 0 106.647 -0.208 -0.042 0.005 0.218 H1 C2 #11 S1 5 1 18 0 106.647 -0.208 0.004 0.000 0.121 N1 C2 #11 C1 45 1 3 0 107.919 3.638 -0.010 -0.029 0.300 C1 C2 #11 N1 3 1 45 0 107.919 3.638 -0.009 -0.024 0.300 N1 C2 #11 H1 45 1 5 0 108.353 3.156 -0.010 -0.025 0.300 H1 C2 #11 N1 5 1 45 0 108.353 3.156 0.004 0.003 0.100 C1 C2 #11 H1 3 1 5 0 108.839 0.454 -0.009 -0.002 0.157 H1 C2 #11 C1 5 1 3 0 108.839 0.454 0.004 0.001 0.115 O2 C3 #12 C4 6 1 1 0 108.119 -0.014 0.015 0.000 0.417 C4 C3 #12 O2 1 1 6 0 108.119 -0.014 0.008 0.000 0.173 O2 C3 #12 H2 6 1 5 0 109.763 1.186 0.015 0.020 0.436 H2 C3 #12 O2 5 1 6 0 109.763 1.186 0.003 0.000 0.013 O2 C3 #12 H3 6 1 5 0 109.725 1.148 0.015 0.019 0.436 H3 C3 #12 O2 5 1 6 0 109.725 1.148 0.003 0.000 0.013 C4 C3 #12 H2 1 1 5 0 109.668 -0.881 0.008 -0.004 0.227 H2 C3 #12 C4 5 1 1 0 109.668 -0.881 0.003 0.000 0.070 C4 C3 #12 H3 1 1 5 0 109.689 -0.860 0.008 -0.004 0.227 H3 C3 #12 C4 5 1 1 0 109.689 -0.860 0.003 0.000 0.070 H2 C3 #12 H3 5 1 5 0 109.851 1.015 0.003 0.001 0.115 H3 C3 #12 H2 5 1 5 0 109.851 1.015 0.003 0.001 0.115 C3 C4 #13 H4 1 1 5 0 110.911 0.362 0.008 0.002 0.227 H4 C4 #13 C3 5 1 1 0 110.911 0.362 0.001 0.000 0.070 C3 C4 #13 H5 1 1 5 0 110.605 0.056 0.008 0.000 0.227 H5 C4 #13 C3 5 1 1 0 110.605 0.056 0.002 0.000 0.070 C3 C4 #13 H6 1 1 5 0 110.601 0.052 0.008 0.000 0.227 H6 C4 #13 C3 5 1 1 0 110.601 0.052 0.002 0.000 0.070 H4 C4 #13 H5 5 1 5 0 108.854 0.018 0.001 0.000 0.115 H5 C4 #13 H4 5 1 5 0 108.854 0.018 0.002 0.000 0.115 H4 C4 #13 H6 5 1 5 0 108.859 0.023 0.001 0.000 0.115 H6 C4 #13 H4 5 1 5 0 108.859 0.023 0.002 0.000 0.115 H5 C4 #13 H6 5 1 5 0 106.899 -1.937 0.002 -0.001 0.115 H6 C4 #13 H5 5 1 5 0 106.899 -1.937 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.6260 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 N1 O4 C2 #11 32 45 32 1 -6.848 0.154 0.150 O3 N1 C2 O4 #5 32 45 1 32 6.430 0.136 0.150 O4 N1 C2 O3 #4 32 45 1 32 -6.619 0.144 0.150 O1 C1 O2 C2 #11 7 3 6 1 0.000 0.000 0.141 O1 C1 C2 O2 #3 7 3 1 6 0.000 0.000 0.141 O2 C1 C2 O1 #2 6 3 1 7 0.000 0.000 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4343 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #11 N1 #9 O3 18 1 45 32 0 104.933 0.085 0.000 0.000 0.100 S1 C2 #11 N1 #9 O4 18 1 45 32 0 -82.484 0.031 0.000 0.000 0.100 S1 C2 #11 C1 #10 O1 18 1 3 7 0 18.258 0.355 0.000 0.400 0.400 S1 C2 #11 C1 #10 O2 18 1 3 6 0 -161.770 0.102 0.000 0.400 0.300 O1 C1 #10 O2 #3 C3 7 3 6 1 0 0.648 -0.252 0.682 7.184 -0.935 O1 C1 #10 C2 #11 N1 7 3 1 45 0 -104.704 0.713 0.000 0.400 0.400 O1 C1 #10 C2 #11 H1 7 3 1 5 0 137.909 -0.302 0.659 -1.407 0.308 O2 C1 #10 C2 #11 N1 6 3 1 45 0 75.268 0.420 0.000 0.400 0.300 O2 C1 #10 C2 #11 H1 6 3 1 5 0 -42.118 -0.213 0.000 -0.624 0.330 O2 C3 #12 C4 #13 H4 6 1 1 5 0 179.996 0.000 -0.654 1.072 0.279 O2 C3 #12 C4 #13 H5 6 1 1 5 0 59.116 0.295 -0.654 1.072 0.279 O2 C3 #12 C4 #13 H6 6 1 1 5 0 -59.120 0.295 -0.654 1.072 0.279 O3 N1 #9 C2 #11 C1 32 45 1 3 0 -128.851 0.095 0.000 0.000 0.100 O3 N1 #9 C2 #11 H1 32 45 1 5 0 -11.152 0.115 0.000 0.000 0.125 O4 N1 #9 C2 #11 C1 32 45 1 3 0 43.732 0.017 0.000 0.000 0.100 O4 N1 #9 C2 #11 H1 32 45 1 5 0 161.432 0.027 0.000 0.000 0.125 O5 S1 #1 C2 #11 N1 32 18 1 45 0 60.733 0.000 0.000 0.000 0.100 O5 S1 #1 C2 #11 C1 32 18 1 3 0 -61.255 0.000 0.000 0.000 0.100 O5 S1 #1 C2 #11 H1 32 18 1 5 0 177.891 0.002 0.000 0.585 0.388 O6 S1 #1 C2 #11 N1 32 18 1 45 0 -60.240 0.000 0.000 0.000 0.100 O6 S1 #1 C2 #11 C1 32 18 1 3 0 177.772 0.000 0.000 0.000 0.100 O6 S1 #1 C2 #11 H1 32 18 1 5 0 56.918 0.413 0.000 0.585 0.388 O7 S1 #1 C2 #11 N1 32 18 1 45 0 -177.863 0.000 0.000 0.000 0.100 O7 S1 #1 C2 #11 C1 32 18 1 3 0 60.149 0.000 0.000 0.000 0.100 O7 S1 #1 C2 #11 H1 32 18 1 5 0 -60.705 0.445 0.000 0.585 0.388 C1 O2 #3 C3 #12 C4 3 6 1 1 0 179.480 0.000 -0.547 0.000 0.320 C1 O2 #3 C3 #12 H2 3 6 1 5 0 59.886 0.429 0.572 0.000 -0.304 C1 O2 #3 C3 #12 H3 3 6 1 5 0 -60.921 0.425 0.572 0.000 -0.304 C2 C1 #10 O2 #3 C3 1 3 6 1 0 -179.328 0.001 -1.244 5.482 0.365 H2 C3 #12 C4 #13 H4 5 1 1 5 0 -60.350 -0.835 0.284 -1.386 0.314 H2 C3 #12 C4 #13 H5 5 1 1 5 0 178.770 0.000 0.284 -1.386 0.314 H2 C3 #12 C4 #13 H6 5 1 1 5 0 60.534 -0.839 0.284 -1.386 0.314 H3 C3 #12 C4 #13 H4 5 1 1 5 0 60.375 -0.835 0.284 -1.386 0.314 H3 C3 #12 C4 #13 H5 5 1 1 5 0 -60.506 -0.838 0.284 -1.386 0.314 H3 C3 #12 C4 #13 H6 5 1 1 5 0 -178.741 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 0.1515 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -78.636 11.413 29.693 -18.280 -90.201 0.152 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 3.091 0.529 1.499 -0.970 -60.789 3.784 0.130 O2 #3 S1 #1 3.893 -0.130 0.100 -0.230 -36.528 3.807 0.133 O3 #4 S1 #1 3.414 -0.007 0.567 -0.574 -50.277 3.830 0.136 O3 #4 O2 #3 3.521 -0.075 0.097 -0.173 20.791 3.590 0.076 O4 #5 S1 #1 3.239 0.246 1.053 -0.807 -52.954 3.830 0.136 O4 #5 O1 #2 3.286 -0.048 0.207 -0.255 29.509 3.559 0.076 O4 #5 O2 #3 3.312 -0.048 0.209 -0.258 22.086 3.590 0.076 O5 #6 O1 #2 3.051 0.089 0.502 -0.413 49.844 3.559 0.076 O5 #6 O3 #4 4.027 -0.057 0.019 -0.076 34.590 3.620 0.076 O5 #6 O4 #5 3.040 0.167 0.642 -0.475 45.639 3.620 0.076 O6 #7 O3 #4 3.231 -0.006 0.313 -0.320 42.976 3.620 0.076 O6 #7 O4 #5 3.745 -0.073 0.049 -0.122 37.159 3.620 0.076 O7 #8 O1 #2 3.194 -0.015 0.291 -0.307 47.644 3.559 0.076 O7 #8 O2 #3 4.118 -0.049 0.013 -0.062 27.975 3.590 0.076 N1 #9 O1 #2 3.300 0.049 0.388 -0.339 -33.889 3.805 0.067 N1 #9 O2 #3 2.897 0.947 1.781 -0.834 -29.064 3.827 0.069 N1 #9 O5 #6 3.002 0.630 1.333 -0.703 -53.301 3.850 0.070 N1 #9 O6 #7 2.933 0.884 1.700 -0.816 -54.539 3.850 0.070 N1 #9 O7 #8 3.797 -0.070 0.083 -0.153 -42.282 3.850 0.070 C1 #10 O3 #4 3.373 0.013 0.322 -0.309 -24.931 3.823 0.068 C1 #10 O4 #5 2.725 1.976 3.194 -1.218 -30.757 3.823 0.068 C1 #10 O5 #6 3.117 0.286 0.800 -0.514 -42.318 3.823 0.068 C1 #10 O6 #7 3.869 -0.068 0.058 -0.126 -34.200 3.823 0.068 C1 #10 O7 #8 3.026 0.485 1.107 -0.622 -43.575 3.823 0.068 C3 #12 O1 #2 2.627 2.316 3.636 -1.319 -14.851 3.747 0.067 C3 #12 O4 #5 4.310 -0.047 0.013 -0.060 -11.090 3.795 0.069 C3 #12 N1 #9 4.178 -0.064 0.038 -0.102 17.589 3.984 0.070 C3 #12 C2 #11 3.652 -0.047 0.175 -0.222 7.655 3.938 0.068 C4 #13 O1 #2 4.122 -0.052 0.019 -0.071 0.000 3.747 0.067 C4 #13 C1 #10 3.664 -0.045 0.181 -0.225 0.000 3.961 0.068 H1 #14 O1 #2 3.205 -0.036 0.049 -0.084 0.000 3.280 0.036 H1 #14 O2 #3 2.444 0.710 1.228 -0.517 0.000 3.325 0.035 H1 #14 O3 #4 2.386 1.070 1.709 -0.640 0.000 3.368 0.034 H1 #14 O4 #5 3.208 -0.031 0.064 -0.095 0.000 3.368 0.034 H1 #14 O5 #6 3.477 -0.033 0.023 -0.056 0.000 3.368 0.034 H1 #14 O6 #7 2.685 0.217 0.517 -0.300 0.000 3.368 0.034 H1 #14 O7 #8 2.702 0.195 0.484 -0.288 0.000 3.368 0.034 H1 #14 C3 #12 3.834 -0.025 0.012 -0.037 0.000 3.599 0.028 H2 #15 O1 #2 2.597 0.256 0.586 -0.329 0.000 3.280 0.036 H2 #15 C1 #10 2.642 0.631 1.062 -0.431 0.000 3.633 0.027 H3 #16 O1 #2 2.602 0.248 0.572 -0.325 0.000 3.280 0.036 H3 #16 C1 #10 2.649 0.611 1.035 -0.424 0.000 3.633 0.027 H4 #17 O2 #3 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035 H4 #17 H2 #15 2.499 0.045 0.178 -0.133 0.000 2.970 0.022 H4 #17 H3 #16 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H5 #18 O2 #3 2.642 0.234 0.548 -0.313 0.000 3.325 0.035 H5 #18 H2 #15 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H5 #18 H3 #16 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H6 #19 O2 #3 2.642 0.234 0.548 -0.313 0.000 3.325 0.035 H6 #19 H2 #15 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H6 #19 H3 #16 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-(4-METHOXYBENZOYL)FURAN 981051414 New Structure Name/Conformational Index: FUNXOB RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR C1 #2 C5A C2 #3 C5B C3 #4 C5B C4 #5 C5A C5 #6 C=OR O2 #7 O=CR C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB O3 #14 OC=C C12 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 C1 #2 63 C2 #3 64 C3 #4 64 C4 #5 63 C5 #6 3 O2 #7 7 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 O3 #14 6 C12 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 O2 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 O3 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.280 C1 #2 -0.010 C2 #3 -0.086 C3 #4 -0.150 C4 #5 -0.010 C5 #6 0.570 O2 #7 -0.570 C6 #8 0.086 C7 #9 -0.150 C8 #10 -0.150 C9 #11 0.083 C10 #12 -0.150 C11 #13 -0.150 O3 #14 -0.363 C12 #15 0.280 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150 H6 #21 0.150 H7 #22 0.150 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 54.89023 Bond Stretching 1.93909 Angle Bending 9.30509 Out-of-Plane Bending 0.02703 Stretch-Bend 0.24969 Bond Torsion Rotatable Bonds 5.30744 Ring Bonds 0.10628 Total Torsion 5.41372 Nonbonded vdW Repulsion 47.83137 vdW Attraction -23.90953 Net vdW 23.92184 Electrostatic 14.03378 RMS gradient = 3.12E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 59 63 0 1.358 1.360 -0.002 0.001 5.787 O1 #1 C4 #5 59 63 0 1.356 1.360 -0.004 0.006 5.787 C1 #2 C2 #3 63 64 0 1.381 1.377 0.004 0.010 7.118 C1 #2 H1 #16 63 5 0 1.082 1.080 0.002 0.001 5.531 C2 #3 C3 #4 64 64 0 1.427 1.418 0.009 0.026 4.313 C2 #3 C5 #6 64 3 1 1.455 1.431 0.024 0.211 5.288 C3 #4 C4 #5 64 63 0 1.374 1.377 -0.003 0.005 7.118 C3 #4 H2 #17 64 5 0 1.082 1.080 0.002 0.002 5.506 C4 #5 H3 #18 63 5 0 1.081 1.080 0.001 0.001 5.531 C5 #6 O2 #7 3 7 0 1.229 1.222 0.007 0.040 12.950 C5 #6 C6 #8 3 37 1 1.485 1.457 0.028 0.235 4.488 C6 #8 C7 #9 37 37 0 1.400 1.374 0.026 0.253 5.573 C6 #8 C11 #13 37 37 0 1.398 1.374 0.024 0.222 5.573 C7 #9 C8 #10 37 37 0 1.399 1.374 0.025 0.248 5.573 C7 #9 H4 #19 37 5 0 1.089 1.084 0.005 0.008 5.306 C8 #10 C9 #11 37 37 0 1.396 1.374 0.022 0.179 5.573 C8 #10 H5 #20 37 5 0 1.085 1.084 0.001 0.000 5.306 C9 #11 C10 #12 37 37 0 1.398 1.374 0.024 0.228 5.573 C9 #11 O3 #14 37 6 0 1.367 1.376 -0.009 0.032 5.614 C10 #12 C11 #13 37 37 0 1.397 1.374 0.023 0.210 5.573 C10 #12 H6 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C11 #13 H7 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 O3 #14 C12 #15 6 1 0 1.422 1.418 0.004 0.007 5.047 C12 #15 H8 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #15 H9 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #15 H10 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.9391 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 63 59 63 0 106.921 106.313 0.608 0.010 1.273 O1 C1 #2 C2 59 63 64 0 111.036 110.108 0.928 0.019 1.035 O1 C1 #2 H1 59 63 5 0 114.819 114.076 0.743 0.009 0.784 C2 C1 #2 H1 64 63 5 0 134.143 131.721 2.422 0.073 0.577 C1 C2 #3 C3 63 64 64 0 104.949 108.239 -3.290 0.210 0.866 C1 C2 #3 C5 63 64 3 1 128.186 124.890 3.296 0.193 0.828 C3 C2 #3 C5 64 64 3 1 126.819 128.286 -1.467 0.037 0.774 C2 C3 #4 C4 64 64 63 0 106.799 108.239 -1.440 0.040 0.866 C2 C3 #4 H2 64 64 5 0 126.811 127.405 -0.594 0.004 0.546 C4 C3 #4 H2 63 64 5 0 126.390 126.170 0.220 0.001 0.501 O1 C4 #5 C3 59 63 64 0 110.275 110.108 0.167 0.001 1.035 O1 C4 #5 H3 59 63 5 0 115.749 114.076 1.673 0.048 0.784 C3 C4 #5 H3 64 63 5 0 133.974 131.721 2.253 0.063 0.577 C2 C5 #6 O2 64 3 7 1 121.569 124.133 -2.564 0.157 1.071 C2 C5 #6 C6 64 3 37 2 120.181 114.701 5.480 0.605 0.955 O2 C5 #6 C6 7 3 37 1 118.246 119.968 -1.722 0.048 0.734 C5 C6 #8 C7 3 37 37 1 118.456 114.475 3.981 0.270 0.798 C5 C6 #8 C11 3 37 37 1 121.804 114.475 7.329 0.892 0.798 C7 C6 #8 C11 37 37 37 0 119.686 119.977 -0.291 0.001 0.669 C6 C7 #9 C8 37 37 37 0 120.320 119.977 0.343 0.002 0.669 C6 C7 #9 H4 37 37 5 0 120.097 120.571 -0.474 0.003 0.563 C8 C7 #9 H4 37 37 5 0 119.582 120.571 -0.989 0.012 0.563 C7 C8 #10 C9 37 37 37 0 120.099 119.977 0.122 0.000 0.669 C7 C8 #10 H5 37 37 5 0 118.000 120.571 -2.571 0.083 0.563 C9 C8 #10 H5 37 37 5 0 121.900 120.571 1.329 0.022 0.563 C8 C9 #11 C10 37 37 37 0 119.375 119.977 -0.602 0.005 0.669 C8 C9 #11 O3 37 37 6 0 126.036 116.495 9.541 1.803 0.968 C10 C9 #11 O3 37 37 6 0 114.587 116.495 -1.908 0.078 0.968 C9 C10 #12 C11 37 37 37 0 120.815 119.977 0.838 0.010 0.669 C9 C10 #12 H6 37 37 5 0 119.490 120.571 -1.081 0.015 0.563 C11 C10 #12 H6 37 37 5 0 119.692 120.571 -0.879 0.010 0.563 C6 C11 #13 C10 37 37 37 0 119.676 119.977 -0.301 0.001 0.669 C6 C11 #13 H7 37 37 5 0 121.280 120.571 0.709 0.006 0.563 C10 C11 #13 H7 37 37 5 0 119.033 120.571 -1.538 0.030 0.563 C9 O3 #14 C12 37 6 1 0 116.947 102.846 14.101 4.225 1.075 O3 C12 #15 H8 6 1 5 0 111.113 108.577 2.536 0.108 0.781 O3 C12 #15 H9 6 1 5 0 111.129 108.577 2.552 0.110 0.781 O3 C12 #15 H10 6 1 5 0 107.784 108.577 -0.793 0.011 0.781 H8 C12 #15 H9 5 1 5 0 111.212 108.836 2.376 0.063 0.516 H8 C12 #15 H10 5 1 5 0 107.707 108.836 -1.129 0.015 0.516 H9 C12 #15 H10 5 1 5 0 107.711 108.836 -1.125 0.014 0.516 TOTAL ANGLE STRAIN ENERGY = 9.3051 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 63 59 63 0 106.921 0.608 -0.002 -0.001 0.497 C4 O1 #1 C1 63 59 63 0 106.921 0.608 -0.004 -0.003 0.497 O1 C1 #2 C2 59 63 64 0 111.036 0.928 -0.002 -0.004 0.852 C2 C1 #2 O1 64 63 59 0 111.036 0.928 0.004 0.003 0.332 O1 C1 #2 H1 59 63 5 0 114.819 0.743 -0.002 -0.002 0.588 H1 C1 #2 O1 5 63 59 0 114.819 0.743 0.002 0.000 0.067 C2 C1 #2 H1 64 63 5 0 134.143 2.422 0.004 0.010 0.370 H1 C1 #2 C2 5 63 64 0 134.143 2.422 0.002 0.001 0.055 C1 C2 #3 C3 63 64 64 0 104.949 -3.290 0.004 -0.008 0.206 C3 C2 #3 C1 64 64 63 0 104.949 -3.290 0.009 -0.002 0.030 C1 C2 #3 C5 63 64 3 1 128.186 3.296 0.004 0.011 0.300 C5 C2 #3 C1 3 64 63 1 128.186 3.296 0.024 0.060 0.300 C3 C2 #3 C5 64 64 3 1 126.819 -1.467 0.009 -0.010 0.300 C5 C2 #3 C3 3 64 64 1 126.819 -1.467 0.024 -0.027 0.300 C2 C3 #4 C4 64 64 63 0 106.799 -1.440 0.009 -0.001 0.030 C4 C3 #4 C2 63 64 64 0 106.799 -1.440 -0.003 0.002 0.206 C2 C3 #4 H2 64 64 5 0 126.811 -0.594 0.009 -0.005 0.369 H2 C3 #4 C2 5 64 64 0 126.811 -0.594 0.002 0.000 0.085 C4 C3 #4 H2 63 64 5 0 126.390 0.220 -0.003 -0.001 0.345 H2 C3 #4 C4 5 64 63 0 126.390 0.220 0.002 0.000 0.086 O1 C4 #5 C3 59 63 64 0 110.275 0.167 -0.004 -0.001 0.852 C3 C4 #5 O1 64 63 59 0 110.275 0.167 -0.003 0.000 0.332 O1 C4 #5 H3 59 63 5 0 115.749 1.673 -0.004 -0.009 0.588 H3 C4 #5 O1 5 63 59 0 115.749 1.673 0.001 0.000 0.067 C3 C4 #5 H3 64 63 5 0 133.974 2.253 -0.003 -0.007 0.370 H3 C4 #5 C3 5 63 64 0 133.974 2.253 0.001 0.000 0.055 C2 C5 #6 O2 64 3 7 2 121.569 -2.564 0.024 -0.047 0.300 O2 C5 #6 C2 7 3 64 2 121.569 -2.564 0.007 -0.013 0.300 C2 C5 #6 C6 64 3 37 3 120.181 5.480 0.024 0.100 0.300 C6 C5 #6 C2 37 3 64 3 120.181 5.480 0.028 0.115 0.300 O2 C5 #6 C6 7 3 37 2 118.246 -1.722 0.007 -0.020 0.707 C6 C5 #6 O2 37 3 7 2 118.246 -1.722 0.028 -0.001 0.007 C5 C6 #8 C7 3 37 37 1 118.456 3.981 0.028 0.050 0.179 C7 C6 #8 C5 37 37 3 1 118.456 3.981 0.026 0.056 0.217 C5 C6 #8 C11 3 37 37 1 121.804 7.329 0.028 0.091 0.179 C11 C6 #8 C5 37 37 3 1 121.804 7.329 0.024 0.096 0.217 C7 C6 #8 C11 37 37 37 0 119.686 -0.291 0.026 0.008 -0.411 C11 C6 #8 C7 37 37 37 0 119.686 -0.291 0.024 0.007 -0.411 C6 C7 #9 C8 37 37 37 0 120.320 0.343 0.026 -0.009 -0.411 C8 C7 #9 C6 37 37 37 0 120.320 0.343 0.025 -0.009 -0.411 C6 C7 #9 H4 37 37 5 0 120.097 -0.474 0.026 -0.008 0.250 H4 C7 #9 C6 5 37 37 0 120.097 -0.474 0.005 -0.002 0.279 C8 C7 #9 H4 37 37 5 0 119.582 -0.989 0.025 -0.016 0.250 H4 C7 #9 C8 5 37 37 0 119.582 -0.989 0.005 -0.003 0.279 C7 C8 #10 C9 37 37 37 0 120.099 0.122 0.025 -0.003 -0.411 C9 C8 #10 C7 37 37 37 0 120.099 0.122 0.022 -0.003 -0.411 C7 C8 #10 H5 37 37 5 0 118.000 -2.571 0.025 -0.041 0.250 H5 C8 #10 C7 5 37 37 0 118.000 -2.571 0.001 -0.002 0.279 C9 C8 #10 H5 37 37 5 0 121.900 1.329 0.022 0.018 0.250 H5 C8 #10 C9 5 37 37 0 121.900 1.329 0.001 0.001 0.279 C8 C9 #11 C10 37 37 37 0 119.375 -0.602 0.022 0.013 -0.411 C10 C9 #11 C8 37 37 37 0 119.375 -0.602 0.024 0.015 -0.411 C8 C9 #11 O3 37 37 6 0 126.036 9.541 0.022 0.176 0.339 O3 C9 #11 C8 6 37 37 0 126.036 9.541 -0.009 -0.176 0.830 C10 C9 #11 O3 37 37 6 0 114.587 -1.908 0.024 -0.040 0.339 O3 C9 #11 C10 6 37 37 0 114.587 -1.908 -0.009 0.035 0.830 C9 C10 #12 C11 37 37 37 0 120.815 0.838 0.024 -0.021 -0.411 C11 C10 #12 C9 37 37 37 0 120.815 0.838 0.023 -0.020 -0.411 C9 C10 #12 H6 37 37 5 0 119.490 -1.081 0.024 -0.017 0.250 H6 C10 #12 C9 5 37 37 0 119.490 -1.081 0.004 -0.003 0.279 C11 C10 #12 H6 37 37 5 0 119.692 -0.879 0.023 -0.013 0.250 H6 C10 #12 C11 5 37 37 0 119.692 -0.879 0.004 -0.002 0.279 C6 C11 #13 C10 37 37 37 0 119.676 -0.301 0.024 0.007 -0.411 C10 C11 #13 C6 37 37 37 0 119.676 -0.301 0.023 0.007 -0.411 C6 C11 #13 H7 37 37 5 0 121.280 0.709 0.024 0.011 0.250 H7 C11 #13 C6 5 37 37 0 121.280 0.709 0.003 0.001 0.279 C10 C11 #13 H7 37 37 5 0 119.033 -1.538 0.023 -0.023 0.250 H7 C11 #13 C10 5 37 37 0 119.033 -1.538 0.003 -0.003 0.279 C9 O3 #14 C12 37 6 1 0 116.947 14.101 -0.009 -0.117 0.375 C12 O3 #14 C9 1 6 37 0 116.947 14.101 0.004 0.025 0.163 O3 C12 #15 H8 6 1 5 0 111.113 2.536 0.004 0.012 0.436 H8 C12 #15 O3 5 1 6 0 111.113 2.536 0.002 0.000 0.013 O3 C12 #15 H9 6 1 5 0 111.129 2.552 0.004 0.012 0.436 H9 C12 #15 O3 5 1 6 0 111.129 2.552 0.002 0.000 0.013 O3 C12 #15 H10 6 1 5 0 107.784 -0.793 0.004 -0.004 0.436 H10 C12 #15 O3 5 1 6 0 107.784 -0.793 0.001 0.000 0.013 H8 C12 #15 H9 5 1 5 0 111.212 2.376 0.002 0.001 0.115 H9 C12 #15 H8 5 1 5 0 111.212 2.376 0.002 0.001 0.115 H8 C12 #15 H10 5 1 5 0 107.707 -1.129 0.002 -0.001 0.115 H10 C12 #15 H8 5 1 5 0 107.707 -1.129 0.001 0.000 0.115 H9 C12 #15 H10 5 1 5 0 107.711 -1.125 0.002 -0.001 0.115 H10 C12 #15 H9 5 1 5 0 107.711 -1.125 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2497 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 H1 #16 59 63 64 5 0.406 0.000 0.033 O1 C1 H1 C2 #3 59 63 5 64 -0.417 0.000 0.033 C2 C1 H1 O1 #1 64 63 5 59 0.528 0.000 0.033 C1 C2 C3 C5 #6 63 64 64 3 1.852 0.003 0.040 C1 C2 C5 C3 #4 63 64 3 64 -2.276 0.005 0.040 C3 C2 C5 C1 #2 64 64 3 63 2.235 0.004 0.040 C2 C3 C4 H2 #17 64 64 63 5 0.000 0.000 0.006 C2 C3 H2 C4 #5 64 64 5 63 0.057 0.000 0.006 C4 C3 H2 C2 #3 63 64 5 64 0.000 0.000 0.006 O1 C4 C3 H3 #18 59 63 64 5 -0.368 0.000 0.033 O1 C4 H3 C3 #4 59 63 5 64 0.383 0.000 0.033 C3 C4 H3 O1 #1 64 63 5 59 -0.480 0.000 0.033 C2 C5 O2 C6 #8 64 3 7 37 0.603 0.001 0.130 C2 C5 C6 O2 #7 64 3 37 7 -0.594 0.001 0.130 O2 C5 C6 C2 #3 7 3 37 64 0.583 0.001 0.130 C5 C6 C7 C11 #13 3 37 37 37 -2.276 0.003 0.027 C5 C6 C11 C7 #9 3 37 37 37 2.354 0.003 0.027 C7 C6 C11 C5 #6 37 37 37 3 -2.303 0.003 0.027 C6 C7 C8 H4 #19 37 37 37 5 0.077 0.000 0.015 C6 C7 H4 C8 #10 37 37 5 37 -0.077 0.000 0.015 C8 C7 H4 C6 #8 37 37 5 37 0.076 0.000 0.015 C7 C8 C9 H5 #20 37 37 37 5 0.305 0.000 0.015 C7 C8 H5 C9 #11 37 37 5 37 -0.299 0.000 0.015 C9 C8 H5 C7 #9 37 37 5 37 0.310 0.000 0.015 C8 C9 C10 O3 #14 37 37 37 6 0.312 0.000 0.048 C8 C9 O3 C10 #12 37 37 6 37 -0.336 0.000 0.048 C10 C9 O3 C8 #10 37 37 6 37 0.299 0.000 0.048 C9 C10 C11 H6 #21 37 37 37 5 0.556 0.000 0.015 C9 C10 H6 C11 #13 37 37 5 37 -0.549 0.000 0.015 C11 C10 H6 C9 #11 37 37 5 37 0.550 0.000 0.015 C6 C11 C10 H7 #22 37 37 37 5 -1.039 0.000 0.015 C6 C11 H7 C10 #12 37 37 5 37 1.056 0.000 0.015 C10 C11 H7 C6 #8 37 37 5 37 -1.033 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0270 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 C2 #3 C3 59 63 64 64 0 -1.453 0.005 0.000 7.000 0.000 O1 C1 #2 C2 #3 C5 59 63 64 3 0 -179.097 0.002 0.000 7.000 0.000 O1 C4 #5 C3 #4 C2 59 63 64 64 0 -0.765 0.001 0.000 7.000 0.000 O1 C4 #5 C3 #4 H2 59 63 64 5 0 179.295 0.001 0.000 7.000 0.000 C1 O1 #1 C4 #5 C3 63 59 63 64 0 -0.123 0.000 0.000 7.000 0.000 C1 O1 #1 C4 #5 H3 63 59 63 5 0 179.468 0.001 0.000 7.000 0.000 C1 C2 #3 C3 #4 C4 63 64 64 63 0 1.320 0.004 0.000 7.000 0.000 C1 C2 #3 C3 #4 H2 63 64 64 5 0 -178.740 0.003 0.000 7.000 0.000 C1 C2 #3 C5 #6 O2 63 64 3 7 1 161.679 0.247 0.000 2.500 0.000 C1 C2 #3 C5 #6 C6 63 64 3 37 1 -17.624 0.229 0.000 2.500 0.000 C2 C1 #2 O1 #1 C4 64 63 59 63 0 1.016 0.002 0.000 7.000 0.000 C2 C3 #4 C4 #5 H3 64 64 63 5 0 179.747 0.000 0.000 7.000 0.000 C2 C5 #6 C6 #8 C7 64 3 37 37 1 137.635 1.135 0.000 2.500 0.000 C2 C5 #6 C6 #8 C11 64 3 37 37 1 -45.043 1.252 0.000 2.500 0.000 C3 C2 #3 C1 #2 H1 64 64 63 5 0 177.982 0.009 0.000 7.000 0.000 C3 C2 #3 C5 #6 O2 64 64 3 7 1 -15.477 0.178 0.000 2.500 0.000 C3 C2 #3 C5 #6 C6 64 64 3 37 1 165.220 0.163 0.000 2.500 0.000 C4 O1 #1 C1 #2 H1 63 59 63 5 0 -178.537 0.005 0.000 7.000 0.000 C4 C3 #4 C2 #3 C5 63 64 64 3 0 179.006 0.002 0.000 7.000 0.000 C5 C2 #3 C1 #2 H1 3 64 63 5 0 0.338 0.000 0.000 7.000 0.000 C5 C2 #3 C3 #4 H2 3 64 64 5 0 -1.054 0.002 0.000 7.000 0.000 C5 C6 #8 C7 #9 C8 3 37 37 37 0 179.238 0.001 0.000 7.000 0.000 C5 C6 #8 C7 #9 H4 3 37 37 5 0 -0.673 0.001 0.000 7.000 0.000 C5 C6 #8 C11 #13 C10 3 37 37 37 0 -179.183 0.001 0.000 7.000 0.000 C5 C6 #8 C11 #13 H7 3 37 37 5 0 -0.399 0.000 0.000 7.000 0.000 O2 C5 #6 C6 #8 C7 7 3 37 37 1 -41.691 0.998 0.000 2.256 0.000 O2 C5 #6 C6 #8 C11 7 3 37 37 1 135.631 1.103 0.000 2.256 0.000 C6 C7 #9 C8 #10 C9 37 37 37 37 0 -0.691 0.001 0.000 7.000 0.000 C6 C7 #9 C8 #10 H5 37 37 37 5 0 179.654 0.000 0.000 7.000 0.000 C6 C11 #13 C10 #12 C9 37 37 37 37 0 0.781 0.001 0.000 7.000 0.000 C6 C11 #13 C10 #12 H6 37 37 37 5 0 -179.860 0.000 0.000 7.000 0.000 C7 C6 #8 C11 #13 C10 37 37 37 37 0 -1.893 0.008 0.000 7.000 0.000 C7 C6 #8 C11 #13 H7 37 37 37 5 0 176.891 0.021 0.000 7.000 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.431 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 O3 37 37 37 6 0 179.954 0.000 0.000 7.000 0.000 C8 C7 #9 C6 #8 C11 37 37 37 37 0 1.858 0.007 0.000 7.000 0.000 C8 C9 #11 C10 #12 C11 37 37 37 37 0 0.386 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 H6 37 37 37 5 0 -178.975 0.002 0.000 7.000 0.000 C8 C9 #11 O3 #14 C12 37 37 6 1 0 0.574 0.000 0.000 4.382 0.000 C9 C8 #10 C7 #9 H4 37 37 37 5 0 179.221 0.001 0.000 7.000 0.000 C9 C10 #12 C11 #13 H7 37 37 37 5 0 -178.031 0.008 0.000 7.000 0.000 C9 O3 #14 C12 #15 H8 37 6 1 5 0 -62.454 0.000 0.000 0.000 0.106 C9 O3 #14 C12 #15 H9 37 6 1 5 0 61.950 0.000 0.000 0.000 0.106 C9 O3 #14 C12 #15 H10 37 6 1 5 0 179.755 0.000 0.000 0.000 0.106 C10 C9 #11 C8 #10 H5 37 37 37 5 0 179.210 0.001 0.000 7.000 0.000 C10 C9 #11 O3 #14 C12 37 37 6 1 0 -179.056 0.001 0.000 4.382 0.000 C11 C6 #8 C7 #9 H4 37 37 37 5 0 -178.053 0.008 0.000 7.000 0.000 C11 C10 #12 C9 #11 O3 37 37 37 6 0 -179.956 0.000 0.000 7.000 0.000 O3 C9 #11 C8 #10 H5 6 37 37 5 0 -0.405 0.000 0.000 7.000 0.000 O3 C9 #11 C10 #12 H6 6 37 37 5 0 0.683 0.001 0.000 7.000 0.000 H2 C3 #4 C4 #5 H3 5 64 63 5 0 -0.194 0.000 0.000 7.000 0.000 H4 C7 #9 C8 #10 H5 5 37 37 5 0 -0.434 0.000 0.000 7.000 0.000 H6 C10 #12 C11 #13 H7 5 37 37 5 0 1.329 0.004 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.4137 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 43.263 23.922 47.831 -23.910 14.034 5.307 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #6 O1 #1 3.671 -0.064 0.094 -0.158 -10.678 3.776 0.066 C5 #6 C4 #5 3.663 -0.009 0.268 -0.277 -0.382 4.095 0.067 O2 #7 C1 #2 3.626 -0.041 0.160 -0.201 0.386 3.916 0.061 O2 #7 C3 #4 2.970 0.817 1.547 -0.730 7.051 3.916 0.061 O2 #7 C4 #5 4.265 -0.049 0.020 -0.069 0.439 3.916 0.061 C6 #8 O1 #1 4.405 -0.043 0.013 -0.056 -1.799 3.916 0.061 C6 #8 C1 #2 3.083 1.358 2.350 -0.991 -0.069 4.193 0.068 C6 #8 C3 #4 3.890 -0.047 0.174 -0.221 -0.817 4.193 0.068 C6 #8 C4 #5 4.763 -0.046 0.013 -0.059 -0.059 4.193 0.068 C7 #9 C1 #2 4.223 -0.068 0.062 -0.129 0.117 4.193 0.068 C7 #9 C2 #3 3.701 0.013 0.319 -0.306 0.857 4.193 0.068 C7 #9 O2 #7 2.858 1.337 2.271 -0.934 7.323 3.916 0.061 C8 #10 C5 #6 3.773 -0.041 0.187 -0.228 -5.568 4.095 0.067 C8 #10 O2 #7 4.217 -0.052 0.023 -0.075 6.653 3.916 0.061 C9 #11 C5 #6 4.290 -0.062 0.037 -0.099 3.597 4.095 0.067 C9 #11 C6 #8 2.806 3.807 5.613 -1.805 0.620 4.193 0.068 C10 #12 C1 #2 4.402 -0.062 0.036 -0.099 0.112 4.193 0.068 C10 #12 C2 #3 4.450 -0.060 0.031 -0.092 0.952 4.193 0.068 C10 #12 C5 #6 3.792 -0.045 0.176 -0.221 -5.540 4.095 0.067 C10 #12 C7 #9 2.783 4.118 6.019 -1.900 1.978 4.193 0.068 C11 #13 O1 #1 4.472 -0.040 0.011 -0.051 3.084 3.916 0.061 C11 #13 C1 #2 3.220 0.764 1.514 -0.751 0.152 4.193 0.068 C11 #13 C2 #3 3.099 1.276 2.236 -0.960 1.020 4.193 0.068 C11 #13 C3 #4 4.414 -0.062 0.035 -0.097 1.674 4.193 0.068 C11 #13 O2 #7 3.504 -0.008 0.243 -0.251 5.991 3.916 0.061 C11 #13 C8 #10 2.799 3.903 5.738 -1.835 1.967 4.193 0.068 O3 #14 C6 #8 4.168 -0.056 0.030 -0.086 -2.460 3.936 0.063 O3 #14 C7 #9 3.713 -0.053 0.131 -0.183 3.599 3.936 0.063 O3 #14 C11 #13 3.629 -0.039 0.174 -0.213 3.681 3.936 0.063 C12 #15 C7 #9 4.234 -0.063 0.041 -0.103 -3.255 4.075 0.067 C12 #15 C8 #10 2.836 2.502 3.883 -1.381 -3.624 4.075 0.067 C12 #15 C10 #12 3.630 -0.002 0.280 -0.283 -2.843 4.075 0.067 H1 #16 C3 #4 3.303 0.015 0.136 -0.121 -1.671 3.793 0.025 H1 #16 C4 #5 3.173 0.059 0.216 -0.157 -0.116 3.793 0.025 H1 #16 C5 #6 3.057 0.057 0.226 -0.169 6.852 3.633 0.027 H1 #16 C6 #8 3.082 0.110 0.300 -0.189 1.371 3.793 0.025 H1 #16 C10 #12 3.897 -0.024 0.017 -0.041 -1.893 3.793 0.025 H1 #16 C11 #13 2.972 0.205 0.444 -0.239 -2.472 3.793 0.025 H2 #17 O1 #1 3.282 -0.036 0.036 -0.072 -3.139 3.280 0.036 H2 #17 C1 #2 3.280 0.021 0.147 -0.127 -0.112 3.793 0.025 H2 #17 C5 #6 2.963 0.115 0.321 -0.206 7.066 3.633 0.027 H2 #17 O2 #7 2.911 0.002 0.159 -0.157 -9.587 3.280 0.036 H3 #18 C1 #2 3.178 0.057 0.212 -0.155 -0.116 3.793 0.025 H3 #18 C2 #3 3.322 0.010 0.127 -0.117 -0.953 3.793 0.025 H3 #18 H2 #17 2.768 -0.016 0.052 -0.068 1.989 2.970 0.022 H4 #19 C2 #3 3.950 -0.023 0.015 -0.038 -1.071 3.793 0.025 H4 #19 C5 #6 2.678 0.534 0.929 -0.395 7.803 3.633 0.027 H4 #19 O2 #7 2.655 0.175 0.460 -0.286 -10.497 3.280 0.036 H4 #19 C9 #11 3.405 -0.005 0.094 -0.099 0.892 3.793 0.025 H4 #19 C10 #12 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H4 #19 C11 #13 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H5 #20 C6 #8 3.396 -0.004 0.097 -0.101 0.934 3.793 0.025 H5 #20 C10 #12 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H5 #20 C11 #13 3.883 -0.024 0.018 -0.042 -1.899 3.793 0.025 H5 #20 O3 #14 2.779 0.086 0.313 -0.226 -4.786 3.325 0.035 H5 #20 C12 #15 2.575 0.777 1.265 -0.488 5.313 3.599 0.028 H5 #20 H4 #19 2.446 0.074 0.226 -0.152 2.245 2.970 0.022 H6 #21 C6 #8 3.402 -0.005 0.095 -0.100 0.933 3.793 0.025 H6 #21 C7 #9 3.871 -0.024 0.019 -0.043 -1.905 3.793 0.025 H6 #21 C8 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #21 O3 #14 2.520 0.476 0.901 -0.425 -5.269 3.325 0.035 H7 #22 C1 #2 2.904 0.288 0.565 -0.277 -0.169 3.793 0.025 H7 #22 C2 #3 2.910 0.280 0.554 -0.273 -1.447 3.793 0.025 H7 #22 C3 #4 4.042 -0.022 0.011 -0.032 -1.826 3.793 0.025 H7 #22 C5 #6 2.765 0.351 0.673 -0.322 7.562 3.633 0.027 H7 #22 C7 #9 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H7 #22 C8 #10 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H7 #22 C9 #11 3.406 -0.005 0.094 -0.099 0.892 3.793 0.025 H7 #22 H1 #16 2.785 -0.017 0.049 -0.066 2.636 2.970 0.022 H7 #22 H6 #21 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H8 #23 C8 #10 2.830 0.410 0.738 -0.327 0.000 3.793 0.025 H8 #23 C9 #11 2.704 0.709 1.147 -0.437 0.000 3.793 0.025 H8 #23 C10 #12 4.004 -0.022 0.012 -0.034 0.000 3.793 0.025 H8 #23 H5 #20 2.377 0.128 0.311 -0.183 0.000 2.970 0.022 H9 #24 C8 #10 2.830 0.409 0.736 -0.327 0.000 3.793 0.025 H9 #24 C9 #11 2.701 0.719 1.160 -0.441 0.000 3.793 0.025 H9 #24 C10 #12 3.992 -0.022 0.013 -0.035 0.000 3.793 0.025 H9 #24 H5 #20 2.380 0.125 0.307 -0.182 0.000 2.970 0.022 H10 #25 C8 #10 3.913 -0.024 0.016 -0.040 0.000 3.793 0.025 H10 #25 C9 #11 3.280 0.021 0.147 -0.127 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1H-BENZOTRIAZOLE-1-CARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER 981051414 New Structure Name/Conformational Index: FUPJUV RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 5 6 EXOCYCLIC MULT BOND 10 9 SUBRING 1 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5BX O1 #2 OXN N2 #3 N5A N3 #4 NPYL C1 #5 C5A C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 C5B C7 #11 C=ON O2 #12 O=CN O3 #13 OC=O C8 #14 CR C9 #15 CR C10 #16 CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC C10C #26 CR H8C #27 HC H5C #28 HC H6C #29 HC H7C #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 82 O1 #2 32 N2 #3 65 N3 #4 39 C1 #5 63 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 64 C7 #11 3 O2 #12 7 O3 #13 6 C8 #14 1 C9 #15 1 C10 #16 1 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 C10C #26 1 H8C #27 5 H5C #28 5 H6C #29 5 H7C #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 O1 #2 0.000 N2 #3 0.000 N3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 O2 #12 0.000 O3 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 C10C #26 0.000 H8C #27 0.000 H5C #28 0.000 H6C #29 0.000 H7C #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 1.091 O1 #2 -0.633 N2 #3 -0.794 N3 #4 0.561 C1 #5 -0.152 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.082 C7 #11 0.729 O2 #12 -0.570 O3 #13 -0.430 C8 #14 0.280 C9 #15 0.000 C10 #16 0.000 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 C10C #26 0.000 H8C #27 0.000 H5C #28 0.000 H6C #29 0.000 H7C #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 81.27772 Bond Stretching 3.16071 Angle Bending 12.44206 Out-of-Plane Bending 0.00000 Stretch-Bend 0.15898 Bond Torsion Rotatable Bonds 0.88458 Ring Bonds 0.00000 Total Torsion 0.88458 Nonbonded vdW Repulsion 56.23587 vdW Attraction -30.95242 Net vdW 25.28345 Electrostatic 39.34794 RMS gradient = 3.12E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 O1 #2 82 32 0 1.259 1.252 0.007 0.031 8.594 N1 #1 N2 #3 82 65 0 1.306 1.297 0.009 0.036 5.622 N1 #1 C6 #10 82 64 0 1.352 1.346 0.006 0.020 6.794 N2 #3 N3 #4 65 39 0 1.358 1.339 0.019 0.145 5.513 N3 #4 C1 #5 39 63 0 1.377 1.364 0.013 0.078 6.301 N3 #4 C7 #11 39 3 1 1.414 1.375 0.039 0.615 5.978 C1 #5 C2 #6 63 37 0 1.401 1.372 0.029 0.348 6.095 C1 #5 C6 #10 63 64 0 1.381 1.377 0.004 0.007 7.118 C2 #6 C3 #7 37 37 0 1.402 1.374 0.028 0.300 5.573 C2 #6 H1 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C3 #7 C4 #8 37 37 0 1.399 1.374 0.025 0.238 5.573 C3 #7 H2 #18 37 5 0 1.089 1.084 0.005 0.010 5.306 C4 #8 C5 #9 37 37 0 1.399 1.374 0.025 0.232 5.573 C4 #8 H3 #19 37 5 0 1.089 1.084 0.005 0.008 5.306 C5 #9 C6 #10 37 64 0 1.399 1.379 0.020 0.173 6.161 C5 #9 H4 #20 37 5 0 1.087 1.084 0.003 0.003 5.306 C7 #11 O2 #12 3 7 0 1.222 1.222 0.000 0.000 12.950 C7 #11 O3 #13 3 6 0 1.356 1.355 0.001 0.001 5.801 O3 #13 C8 #14 6 1 0 1.449 1.418 0.031 0.321 5.047 C8 #14 C9 #15 1 1 0 1.536 1.508 0.028 0.223 4.258 C8 #14 C10 #16 1 1 0 1.533 1.508 0.025 0.176 4.258 C8 #14 C10C #26 1 1 0 1.533 1.508 0.025 0.176 4.258 C9 #15 H8 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #15 H9 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #15 H8C #27 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #16 H5 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #16 H6 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #16 H7 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C10C #26 H5C #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C10C #26 H6C #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C10C #26 H7C #30 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.1607 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #1 N2 32 82 65 0 122.044 129.293 -7.249 1.498 1.238 O1 N1 #1 C6 32 82 64 0 125.603 131.706 -6.103 0.915 1.075 N2 N1 #1 C6 65 82 64 0 112.353 112.955 -0.602 0.010 1.281 N1 N2 #3 N3 82 65 39 0 105.474 101.208 4.266 0.673 1.740 N2 N3 #4 C1 65 39 63 0 110.680 112.087 -1.407 0.056 1.284 N2 N3 #4 C7 65 39 3 1 121.500 118.909 2.591 0.163 1.126 C1 N3 #4 C7 63 39 3 1 127.820 127.045 0.775 0.012 0.900 N3 C1 #5 C2 39 63 37 0 134.171 132.046 2.125 0.099 1.011 N3 C1 #5 C6 39 63 64 0 104.730 107.255 -2.525 0.116 0.813 C2 C1 #5 C6 37 63 64 0 121.100 122.881 -1.781 0.048 0.679 C1 C2 #6 C3 63 37 37 0 117.059 111.243 5.816 0.340 0.478 C1 C2 #6 H1 63 37 5 0 122.244 121.238 1.006 0.015 0.702 C3 C2 #6 H1 37 37 5 0 120.697 120.571 0.126 0.000 0.563 C2 C3 #7 C4 37 37 37 0 121.559 119.977 1.582 0.036 0.669 C2 C3 #7 H2 37 37 5 0 119.153 120.571 -1.418 0.025 0.563 C4 C3 #7 H2 37 37 5 0 119.288 120.571 -1.283 0.020 0.563 C3 C4 #8 C5 37 37 37 0 121.017 119.977 1.040 0.016 0.669 C3 C4 #8 H3 37 37 5 0 119.509 120.571 -1.062 0.014 0.563 C5 C4 #8 H3 37 37 5 0 119.474 120.571 -1.097 0.015 0.563 C4 C5 #9 C6 37 37 64 0 116.889 112.567 4.322 0.168 0.423 C4 C5 #9 H4 37 37 5 0 121.306 120.571 0.735 0.007 0.563 C6 C5 #9 H4 64 37 5 0 121.805 121.446 0.359 0.001 0.523 N1 C6 #10 C1 82 64 63 0 106.763 101.902 4.861 0.698 1.395 N1 C6 #10 C5 82 64 37 0 130.860 123.684 7.176 1.015 0.946 C1 C6 #10 C5 63 64 37 0 122.376 117.966 4.410 0.374 0.906 N3 C7 #11 O2 39 3 7 1 121.194 116.727 4.467 0.573 1.352 N3 C7 #11 O3 39 3 6 1 110.452 104.655 5.797 1.139 1.611 O2 C7 #11 O3 7 3 6 0 128.354 124.425 3.929 0.380 1.155 C7 O3 #13 C8 3 6 1 0 120.664 108.055 12.609 2.934 0.923 O3 C8 #14 C9 6 1 1 0 104.849 108.133 -3.284 0.240 0.992 O3 C8 #14 C10 6 1 1 0 111.181 108.133 3.048 0.198 0.992 O3 C8 #14 C10C 6 1 1 0 111.181 108.133 3.048 0.198 0.992 C9 C8 #14 C10 1 1 1 0 108.735 109.608 -0.873 0.014 0.851 C9 C8 #14 C10C 1 1 1 0 108.735 109.608 -0.873 0.014 0.851 C10 C8 #14 C10C 1 1 1 0 111.863 109.608 2.255 0.093 0.851 C8 C9 #15 H8 1 1 5 0 110.816 110.549 0.267 0.001 0.636 C8 C9 #15 H9 1 1 5 0 111.822 110.549 1.273 0.022 0.636 C8 C9 #15 H8C 1 1 5 0 110.816 110.549 0.267 0.001 0.636 H8 C9 #15 H9 5 1 5 0 108.417 108.836 -0.419 0.002 0.516 H8 C9 #15 H8C 5 1 5 0 106.356 108.836 -2.480 0.071 0.516 H9 C9 #15 H8C 5 1 5 0 108.417 108.836 -0.419 0.002 0.516 C8 C10 #16 H5 1 1 5 0 111.341 110.549 0.792 0.009 0.636 C8 C10 #16 H6 1 1 5 0 110.775 110.549 0.226 0.001 0.636 C8 C10 #16 H7 1 1 5 0 111.888 110.549 1.339 0.025 0.636 H5 C10 #16 H6 5 1 5 0 108.548 108.836 -0.288 0.001 0.516 H5 C10 #16 H7 5 1 5 0 107.441 108.836 -1.395 0.022 0.516 H6 C10 #16 H7 5 1 5 0 106.646 108.836 -2.190 0.055 0.516 C8 C10C #26 H5C 1 1 5 0 111.341 110.549 0.792 0.009 0.636 C8 C10C #26 H6C 1 1 5 0 110.775 110.549 0.226 0.001 0.636 C8 C10C #26 H7C 1 1 5 0 111.888 110.549 1.339 0.025 0.636 H5C C10C #26 H6C 5 1 5 0 108.548 108.836 -0.288 0.001 0.516 H5C C10C #26 H7C 5 1 5 0 107.441 108.836 -1.395 0.022 0.516 H6C C10C #26 H7C 5 1 5 0 106.646 108.836 -2.190 0.055 0.516 TOTAL ANGLE STRAIN ENERGY = 12.4421 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #1 N2 32 82 65 0 122.044 -7.249 0.007 -0.039 0.300 N2 N1 #1 O1 65 82 32 0 122.044 -7.249 0.009 -0.052 0.300 O1 N1 #1 C6 32 82 64 0 125.603 -6.103 0.007 -0.033 0.300 C6 N1 #1 O1 64 82 32 0 125.603 -6.103 0.006 -0.029 0.300 N2 N1 #1 C6 65 82 64 0 112.353 -0.602 0.009 -0.004 0.300 C6 N1 #1 N2 64 82 65 0 112.353 -0.602 0.006 -0.003 0.300 N1 N2 #3 N3 82 65 39 0 105.474 4.266 0.009 0.030 0.300 N3 N2 #3 N1 39 65 82 0 105.474 4.266 0.019 0.063 0.300 N2 N3 #4 C1 65 39 63 0 110.680 -1.407 0.019 -0.035 0.506 C1 N3 #4 N2 63 39 65 0 110.680 -1.407 0.013 -0.035 0.741 N2 N3 #4 C7 65 39 3 1 121.500 2.591 0.019 0.038 0.300 C7 N3 #4 N2 3 39 65 1 121.500 2.591 0.039 0.077 0.300 C1 N3 #4 C7 63 39 3 1 127.820 0.775 0.013 0.008 0.300 C7 N3 #4 C1 3 39 63 1 127.820 0.775 0.039 0.023 0.300 N3 C1 #5 C2 39 63 37 0 134.171 2.125 0.013 0.037 0.523 C2 C1 #5 N3 37 63 39 0 134.171 2.125 0.029 0.028 0.178 N3 C1 #5 C6 39 63 64 0 104.730 -2.525 0.013 -0.036 0.422 C6 C1 #5 N3 64 63 39 0 104.730 -2.525 0.004 -0.009 0.409 C2 C1 #5 C6 37 63 64 0 121.100 -1.781 0.029 0.006 -0.045 C6 C1 #5 C2 64 63 37 0 121.100 -1.781 0.004 -0.008 0.497 C1 C2 #6 C3 63 37 37 0 117.059 5.816 0.029 -0.091 -0.215 C3 C2 #6 C1 37 37 63 0 117.059 5.816 0.028 -0.071 -0.173 C1 C2 #6 H1 63 37 5 0 122.244 1.006 0.029 0.032 0.434 H1 C2 #6 C1 5 37 63 0 122.244 1.006 0.003 0.002 0.216 C3 C2 #6 H1 37 37 5 0 120.697 0.126 0.028 0.002 0.250 H1 C2 #6 C3 5 37 37 0 120.697 0.126 0.003 0.000 0.279 C2 C3 #7 C4 37 37 37 0 121.559 1.582 0.028 -0.046 -0.411 C4 C3 #7 C2 37 37 37 0 121.559 1.582 0.025 -0.041 -0.411 C2 C3 #7 H2 37 37 5 0 119.153 -1.418 0.028 -0.025 0.250 H2 C3 #7 C2 5 37 37 0 119.153 -1.418 0.005 -0.005 0.279 C4 C3 #7 H2 37 37 5 0 119.288 -1.283 0.025 -0.020 0.250 H2 C3 #7 C4 5 37 37 0 119.288 -1.283 0.005 -0.005 0.279 C3 C4 #8 C5 37 37 37 0 121.017 1.040 0.025 -0.027 -0.411 C5 C4 #8 C3 37 37 37 0 121.017 1.040 0.025 -0.026 -0.411 C3 C4 #8 H3 37 37 5 0 119.509 -1.062 0.025 -0.017 0.250 H3 C4 #8 C3 5 37 37 0 119.509 -1.062 0.005 -0.003 0.279 C5 C4 #8 H3 37 37 5 0 119.474 -1.097 0.025 -0.017 0.250 H3 C4 #8 C5 5 37 37 0 119.474 -1.097 0.005 -0.004 0.279 C4 C5 #9 C6 37 37 64 0 116.889 4.322 0.025 -0.061 -0.229 C6 C5 #9 C4 64 37 37 0 116.889 4.322 0.020 -0.050 -0.229 C4 C5 #9 H4 37 37 5 0 121.306 0.735 0.025 0.011 0.250 H4 C5 #9 C4 5 37 37 0 121.306 0.735 0.003 0.001 0.279 C6 C5 #9 H4 64 37 5 0 121.805 0.359 0.020 0.007 0.364 H4 C5 #9 C6 5 37 64 0 121.805 0.359 0.003 0.000 0.167 N1 C6 #10 C1 82 64 63 0 106.763 4.861 0.006 0.023 0.300 C1 C6 #10 N1 63 64 82 0 106.763 4.861 0.004 0.013 0.300 N1 C6 #10 C5 82 64 37 0 130.860 7.176 0.006 0.035 0.300 C5 C6 #10 N1 37 64 82 0 130.860 7.176 0.020 0.109 0.300 C1 C6 #10 C5 63 64 37 0 122.376 4.410 0.004 0.012 0.299 C5 C6 #10 C1 37 64 63 0 122.376 4.410 0.020 0.013 0.059 N3 C7 #11 O2 39 3 7 2 121.194 4.467 0.039 0.132 0.300 O2 C7 #11 N3 7 3 39 2 121.194 4.467 0.000 -0.001 0.300 N3 C7 #11 O3 39 3 6 2 110.452 5.797 0.039 0.172 0.300 O3 C7 #11 N3 6 3 39 2 110.452 5.797 0.001 0.005 0.300 O2 C7 #11 O3 7 3 6 0 128.354 3.929 0.000 -0.002 0.578 O3 C7 #11 O2 6 3 7 0 128.354 3.929 0.001 0.006 0.494 C7 O3 #13 C8 3 6 1 0 120.664 12.609 0.001 0.010 0.252 C8 O3 #13 C7 1 6 3 0 120.664 12.609 0.031 -0.148 -0.153 O3 C8 #14 C9 6 1 1 0 104.849 -3.284 0.031 -0.105 0.417 C9 C8 #14 O3 1 1 6 0 104.849 -3.284 0.028 -0.040 0.173 O3 C8 #14 C10 6 1 1 0 111.181 3.048 0.031 0.098 0.417 C10 C8 #14 O3 1 1 6 0 111.181 3.048 0.025 0.032 0.173 O3 C8 #14 C10C 6 1 1 0 111.181 3.048 0.031 0.098 0.417 C10C C8 #14 O3 1 1 6 0 111.181 3.048 0.025 0.032 0.173 C9 C8 #14 C10 1 1 1 0 108.735 -0.873 0.028 -0.013 0.206 C10 C8 #14 C9 1 1 1 0 108.735 -0.873 0.025 -0.011 0.206 C9 C8 #14 C10C 1 1 1 0 108.735 -0.873 0.028 -0.013 0.206 C10C C8 #14 C9 1 1 1 0 108.735 -0.873 0.025 -0.011 0.206 C10 C8 #14 C10C 1 1 1 0 111.863 2.255 0.025 0.029 0.206 C10C C8 #14 C10 1 1 1 0 111.863 2.255 0.025 0.029 0.206 C8 C9 #15 H8 1 1 5 0 110.816 0.267 0.028 0.004 0.227 H8 C9 #15 C8 5 1 1 0 110.816 0.267 0.003 0.000 0.070 C8 C9 #15 H9 1 1 5 0 111.822 1.273 0.028 0.020 0.227 H9 C9 #15 C8 5 1 1 0 111.822 1.273 0.002 0.000 0.070 C8 C9 #15 H8C 1 1 5 0 110.816 0.267 0.028 0.004 0.227 H8C C9 #15 C8 5 1 1 0 110.816 0.267 0.003 0.000 0.070 H8 C9 #15 H9 5 1 5 0 108.417 -0.419 0.003 0.000 0.115 H9 C9 #15 H8 5 1 5 0 108.417 -0.419 0.002 0.000 0.115 H8 C9 #15 H8C 5 1 5 0 106.356 -2.480 0.003 -0.002 0.115 H8C C9 #15 H8 5 1 5 0 106.356 -2.480 0.003 -0.002 0.115 H9 C9 #15 H8C 5 1 5 0 108.417 -0.419 0.002 0.000 0.115 H8C C9 #15 H9 5 1 5 0 108.417 -0.419 0.003 0.000 0.115 C8 C10 #16 H5 1 1 5 0 111.341 0.792 0.025 0.011 0.227 H5 C10 #16 C8 5 1 1 0 111.341 0.792 0.002 0.000 0.070 C8 C10 #16 H6 1 1 5 0 110.775 0.226 0.025 0.003 0.227 H6 C10 #16 C8 5 1 1 0 110.775 0.226 0.003 0.000 0.070 C8 C10 #16 H7 1 1 5 0 111.888 1.339 0.025 0.019 0.227 H7 C10 #16 C8 5 1 1 0 111.888 1.339 0.001 0.000 0.070 H5 C10 #16 H6 5 1 5 0 108.548 -0.288 0.002 0.000 0.115 H6 C10 #16 H5 5 1 5 0 108.548 -0.288 0.003 0.000 0.115 H5 C10 #16 H7 5 1 5 0 107.441 -1.395 0.002 -0.001 0.115 H7 C10 #16 H5 5 1 5 0 107.441 -1.395 0.001 0.000 0.115 H6 C10 #16 H7 5 1 5 0 106.646 -2.190 0.003 -0.002 0.115 H7 C10 #16 H6 5 1 5 0 106.646 -2.190 0.001 -0.001 0.115 C8 C10C #26 H5C 1 1 5 0 111.341 0.792 0.025 0.011 0.227 H5C C10C #26 C8 5 1 1 0 111.341 0.792 0.002 0.000 0.070 C8 C10C #26 H6C 1 1 5 0 110.775 0.226 0.025 0.003 0.227 H6C C10C #26 C8 5 1 1 0 110.775 0.226 0.003 0.000 0.070 C8 C10C #26 H7C 1 1 5 0 111.888 1.339 0.025 0.019 0.227 H7C C10C #26 C8 5 1 1 0 111.888 1.339 0.001 0.000 0.070 H5C C10C #26 H6C 5 1 5 0 108.548 -0.288 0.002 0.000 0.115 H6C C10C #26 H5C 5 1 5 0 108.548 -0.288 0.003 0.000 0.115 H5C C10C #26 H7C 5 1 5 0 107.441 -1.395 0.002 -0.001 0.115 H7C C10C #26 H5C 5 1 5 0 107.441 -1.395 0.001 0.000 0.115 H6C C10C #26 H7C 5 1 5 0 106.646 -2.190 0.003 -0.002 0.115 H7C C10C #26 H6C 5 1 5 0 106.646 -2.190 0.001 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1590 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 N2 C6 #10 32 82 65 64 0.000 0.000 0.000 O1 N1 C6 N2 #3 32 82 64 65 0.000 0.000 0.000 N2 N1 C6 O1 #2 65 82 64 32 0.000 0.000 0.000 N2 N3 C1 C7 #11 65 39 63 3 0.000 0.000 0.020 N2 N3 C7 C1 #5 65 39 3 63 0.000 0.000 0.020 C1 N3 C7 N2 #3 63 39 3 65 0.000 0.000 0.020 N3 C1 C2 C6 #10 39 63 37 64 0.000 0.000 0.010 N3 C1 C6 C2 #6 39 63 64 37 0.000 0.000 0.010 C2 C1 C6 N3 #4 37 63 64 39 0.000 0.000 0.010 C1 C2 C3 H1 #17 63 37 37 5 0.000 0.000 0.008 C1 C2 H1 C3 #7 63 37 5 37 0.000 0.000 0.008 C3 C2 H1 C1 #5 37 37 5 63 0.000 0.000 0.008 C2 C3 C4 H2 #18 37 37 37 5 0.000 0.000 0.015 C2 C3 H2 C4 #8 37 37 5 37 0.000 0.000 0.015 C4 C3 H2 C2 #6 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H3 #19 37 37 37 5 0.000 0.000 0.015 C3 C4 H3 C5 #9 37 37 5 37 0.000 0.000 0.015 C5 C4 H3 C3 #7 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H4 #20 37 37 64 5 0.000 0.000 0.012 C4 C5 H4 C6 #10 37 37 5 64 0.000 0.000 0.012 C6 C5 H4 C4 #8 64 37 5 37 0.000 0.000 0.012 N1 C6 C1 C5 #9 82 64 63 37 0.000 0.000 0.040 N1 C6 C5 C1 #5 82 64 37 63 0.000 0.000 0.040 C1 C6 C5 N1 #1 63 64 37 82 0.000 0.000 0.040 N3 C7 O2 O3 #13 39 3 7 6 0.000 0.000 0.130 N3 C7 O3 O2 #12 39 3 6 7 0.000 0.000 0.130 O2 C7 O3 N3 #4 7 3 6 39 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #3 N3 #4 C1 82 65 39 63 0 0.000 0.000 0.000 4.000 0.000 N1 N2 #3 N3 #4 C7 82 65 39 3 0 180.000 0.000 0.000 4.000 0.000 N1 C6 #10 C1 #5 N3 82 64 63 39 0 0.000 0.000 0.000 7.000 0.000 N1 C6 #10 C1 #5 C2 82 64 63 37 0 180.000 0.000 0.000 7.000 0.000 N1 C6 #10 C5 #9 C4 82 64 37 37 0 180.000 0.000 0.000 7.000 0.000 N1 C6 #10 C5 #9 H4 82 64 37 5 0 0.000 0.000 0.000 7.000 0.000 O1 N1 #1 N2 #3 N3 32 82 65 39 0 180.000 0.000 0.000 6.000 0.000 O1 N1 #1 C6 #10 C1 32 82 64 63 0 180.000 0.000 0.000 6.000 0.000 O1 N1 #1 C6 #10 C5 32 82 64 37 0 0.000 0.000 0.000 6.000 0.000 N2 N1 #1 C6 #10 C1 65 82 64 63 0 0.000 0.000 0.000 6.000 0.000 N2 N1 #1 C6 #10 C5 65 82 64 37 0 180.000 0.000 0.000 6.000 0.000 N2 N3 #4 C1 #5 C2 65 39 63 37 0 180.000 0.000 0.000 4.000 0.000 N2 N3 #4 C1 #5 C6 65 39 63 64 0 0.000 0.000 0.000 4.000 0.000 N2 N3 #4 C7 #11 O2 65 39 3 7 1 180.000 0.000 0.000 5.500 0.000 N2 N3 #4 C7 #11 O3 65 39 3 6 1 0.000 0.000 0.000 5.500 0.000 N3 N2 #3 N1 #1 C6 39 65 82 64 0 0.000 0.000 0.000 6.000 0.000 N3 C1 #5 C2 #6 C3 39 63 37 37 0 180.000 0.000 0.000 7.000 0.000 N3 C1 #5 C2 #6 H1 39 63 37 5 0 0.000 0.000 0.000 7.000 0.000 N3 C1 #5 C6 #10 C5 39 63 64 37 0 180.000 0.000 0.000 7.000 0.000 N3 C7 #11 O3 #13 C8 39 3 6 1 2 180.000 0.000 0.000 5.500 0.000 C1 N3 #4 C7 #11 O2 63 39 3 7 1 0.000 0.000 0.000 5.500 0.000 C1 N3 #4 C7 #11 O3 63 39 3 6 1 180.000 0.000 0.000 5.500 0.000 C1 C2 #6 C3 #7 C4 63 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 H2 63 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C1 C6 #10 C5 #9 C4 63 64 37 37 0 0.000 0.000 0.000 7.000 0.000 C1 C6 #10 C5 #9 H4 63 64 37 5 0 180.000 0.000 0.000 7.000 0.000 C2 C1 #5 N3 #4 C7 37 63 39 3 0 0.000 0.000 0.000 4.000 0.000 C2 C1 #5 C6 #10 C5 37 63 64 37 0 0.000 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H3 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C3 C2 #6 C1 #5 C6 37 37 63 64 0 0.000 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 64 0 0.000 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C4 C3 #7 C2 #6 H1 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 H2 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C6 C1 #5 N3 #4 C7 64 63 39 3 0 180.000 0.000 0.000 4.000 0.000 C6 C1 #5 C2 #6 H1 64 63 37 5 0 180.000 0.000 0.000 7.000 0.000 C6 C5 #9 C4 #8 H3 64 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C7 O3 #13 C8 #14 C9 3 6 1 1 0 180.000 0.000 -0.547 0.000 0.320 C7 O3 #13 C8 #14 C10 3 6 1 1 0 -62.671 -0.398 -0.547 0.000 0.320 C7 O3 #13 C8 #14 C10C 3 6 1 1 0 62.671 -0.398 -0.547 0.000 0.320 O2 C7 #11 O3 #13 C8 7 3 6 1 0 0.000 -0.253 0.682 7.184 -0.935 O3 C8 #14 C9 #15 H8 6 1 1 5 0 -58.915 0.291 -0.654 1.072 0.279 O3 C8 #14 C9 #15 H9 6 1 1 5 0 180.000 0.000 -0.654 1.072 0.279 O3 C8 #14 C9 #15 H8C 6 1 1 5 0 58.915 0.291 -0.654 1.072 0.279 O3 C8 #14 C10 #16 H5 6 1 1 5 0 -171.125 0.036 -0.654 1.072 0.279 O3 C8 #14 C10 #16 H6 6 1 1 5 0 -50.229 0.115 -0.654 1.072 0.279 O3 C8 #14 C10 #16 H7 6 1 1 5 0 68.626 0.497 -0.654 1.072 0.279 O3 C8 #14 C10C #26 H5C 6 1 1 5 0 171.125 0.036 -0.654 1.072 0.279 O3 C8 #14 C10C #26 H6C 6 1 1 5 0 50.229 0.115 -0.654 1.072 0.279 O3 C8 #14 C10C #26 H7C 6 1 1 5 0 -68.626 0.497 -0.654 1.072 0.279 C9 C8 #14 C10 #16 H5 1 1 1 5 0 -56.186 0.065 0.639 -0.630 0.264 C9 C8 #14 C10 #16 H6 1 1 1 5 0 64.710 -0.055 0.639 -0.630 0.264 C9 C8 #14 C10 #16 H7 1 1 1 5 0 -176.435 0.000 0.639 -0.630 0.264 C9 C8 #14 C10C #26 H5C 1 1 1 5 0 56.186 0.065 0.639 -0.630 0.264 C9 C8 #14 C10C #26 H6C 1 1 1 5 0 -64.710 -0.055 0.639 -0.630 0.264 C9 C8 #14 C10C #26 H7C 1 1 1 5 0 176.435 0.000 0.639 -0.630 0.264 C10 C8 #14 C9 #15 H8 1 1 1 5 0 -177.904 0.000 0.639 -0.630 0.264 C10 C8 #14 C9 #15 H9 1 1 1 5 0 61.012 -0.008 0.639 -0.630 0.264 C10 C8 #14 C9 #15 H8C 1 1 1 5 0 -60.073 0.006 0.639 -0.630 0.264 C10 C8 #14 C10C #26 H5C 1 1 1 5 0 -63.916 -0.045 0.639 -0.630 0.264 C10 C8 #14 C10C #26 H6C 1 1 1 5 0 175.188 0.001 0.639 -0.630 0.264 C10 C8 #14 C10C #26 H7C 1 1 1 5 0 56.333 0.063 0.639 -0.630 0.264 H1 C2 #6 C3 #7 H2 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H2 C3 #7 C4 #8 H3 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H3 C4 #8 C5 #9 H4 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H5 C10 #16 C8 #14 C10C 5 1 1 1 0 63.916 -0.045 0.639 -0.630 0.264 H6 C10 #16 C8 #14 C10C 5 1 1 1 0 -175.188 0.001 0.639 -0.630 0.264 H7 C10 #16 C8 #14 C10C 5 1 1 1 0 -56.333 0.063 0.639 -0.630 0.264 H8 C9 #15 C8 #14 C10C 5 1 1 1 0 60.073 0.006 0.639 -0.630 0.264 H9 C9 #15 C8 #14 C10C 5 1 1 1 0 -61.012 -0.008 0.639 -0.630 0.264 C10C C8 #14 C9 #15 H8C 1 1 1 5 0 177.904 0.000 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 0.8846 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 65.516 25.283 56.236 -30.952 39.348 0.885 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #4 O1 #2 3.333 0.039 0.384 -0.345 -26.123 3.823 0.071 C1 #5 O1 #2 3.416 0.057 0.391 -0.334 6.895 3.955 0.064 C2 #6 N1 #1 3.528 0.031 0.354 -0.322 -11.392 4.035 0.067 C2 #6 N2 #3 3.634 -0.012 0.266 -0.277 8.051 4.055 0.068 C3 #7 N1 #1 4.082 -0.067 0.058 -0.125 -13.152 4.035 0.067 C3 #7 N2 #3 4.570 -0.048 0.014 -0.062 8.560 4.055 0.068 C3 #7 N3 #4 3.741 -0.035 0.214 -0.249 -5.525 4.095 0.069 C4 #8 N1 #1 3.696 -0.036 0.202 -0.238 -10.880 4.035 0.067 C4 #8 O1 #2 4.369 -0.049 0.018 -0.067 7.136 3.955 0.064 C4 #8 N2 #3 4.551 -0.049 0.015 -0.064 8.596 4.055 0.068 C4 #8 N3 #4 4.114 -0.069 0.065 -0.134 -6.706 4.095 0.069 C4 #8 C1 #5 2.772 4.282 6.231 -1.950 2.007 4.193 0.068 C5 #9 O1 #2 3.001 0.858 1.627 -0.769 7.751 3.955 0.064 C5 #9 N2 #3 3.575 0.015 0.324 -0.309 8.183 4.055 0.068 C5 #9 N3 #4 3.531 0.065 0.426 -0.361 -5.848 4.095 0.069 C5 #9 C2 #6 2.854 3.222 4.845 -1.623 1.930 4.193 0.068 C6 #10 C3 #7 2.753 4.577 6.615 -2.038 1.093 4.193 0.068 C7 #11 N1 #1 3.473 0.004 0.308 -0.303 56.231 3.915 0.069 C7 #11 C2 #6 3.223 0.522 1.155 -0.633 -8.322 4.095 0.067 C7 #11 C3 #7 4.591 -0.048 0.015 -0.063 -7.824 4.095 0.067 C7 #11 C6 #10 3.571 0.037 0.363 -0.327 -4.112 4.095 0.067 O2 #12 N2 #3 3.529 -0.062 0.135 -0.196 31.492 3.717 0.070 O2 #12 C1 #5 2.892 1.156 2.021 -0.866 7.315 3.916 0.061 O2 #12 C2 #6 3.052 0.551 1.163 -0.612 9.152 3.916 0.061 O2 #12 C3 #7 4.447 -0.041 0.012 -0.053 6.314 3.916 0.061 O2 #12 C6 #10 4.191 -0.053 0.025 -0.078 3.659 3.916 0.061 O3 #13 N1 #1 3.883 -0.067 0.040 -0.107 -39.614 3.712 0.072 O3 #13 N2 #3 2.600 2.720 4.211 -1.491 32.082 3.742 0.071 O3 #13 C1 #5 3.610 -0.035 0.185 -0.220 4.436 3.936 0.063 O3 #13 C2 #6 4.525 -0.040 0.010 -0.050 4.682 3.936 0.063 O3 #13 C6 #10 4.396 -0.046 0.015 -0.061 2.634 3.936 0.063 C8 #14 N2 #3 4.041 -0.067 0.046 -0.113 -18.048 3.914 0.070 C8 #14 N3 #4 3.649 -0.043 0.196 -0.239 10.569 3.961 0.070 C8 #14 O2 #12 2.868 0.787 1.540 -0.753 -13.624 3.747 0.067 C9 #15 C7 #11 3.667 -0.046 0.178 -0.224 0.000 3.961 0.068 C10 #16 N3 #4 4.286 -0.058 0.025 -0.083 0.000 3.961 0.070 C10 #16 C7 #11 3.022 0.839 1.622 -0.783 0.000 3.961 0.068 C10 #16 O2 #12 3.071 0.252 0.737 -0.485 0.000 3.747 0.067 H1 #17 N3 #4 2.941 0.136 0.360 -0.224 7.001 3.633 0.028 H1 #17 C4 #8 3.428 -0.008 0.087 -0.095 -1.611 3.793 0.025 H1 #17 C5 #9 3.940 -0.023 0.015 -0.038 -1.872 3.793 0.025 H1 #17 C6 #10 3.417 -0.007 0.090 -0.097 -0.884 3.793 0.025 H1 #17 C7 #11 3.112 0.033 0.184 -0.150 11.483 3.633 0.027 H1 #17 O2 #12 2.536 0.371 0.754 -0.384 -10.981 3.280 0.036 H2 #18 C1 #5 3.382 -0.002 0.102 -0.104 -1.650 3.793 0.025 H2 #18 C5 #9 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H2 #18 C6 #10 3.842 -0.024 0.021 -0.045 -1.049 3.793 0.025 H2 #18 H1 #17 2.488 0.050 0.187 -0.137 2.208 2.970 0.022 H3 #19 C1 #5 3.861 -0.024 0.020 -0.044 -1.931 3.793 0.025 H3 #19 C2 #6 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H3 #19 C6 #10 3.378 -0.001 0.104 -0.105 -0.894 3.793 0.025 H3 #19 H2 #18 2.468 0.061 0.204 -0.144 2.225 2.970 0.022 H4 #20 N1 #1 2.858 0.143 0.381 -0.238 14.014 3.526 0.030 H4 #20 O1 #2 2.884 0.042 0.232 -0.189 -10.748 3.368 0.034 H4 #20 C1 #5 3.423 -0.007 0.088 -0.096 -1.631 3.793 0.025 H4 #20 C2 #6 3.940 -0.023 0.015 -0.038 -1.872 3.793 0.025 H4 #20 C3 #7 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025 H4 #20 H3 #19 2.499 0.045 0.177 -0.133 2.198 2.970 0.022 H5 #21 O3 #13 3.408 -0.034 0.026 -0.060 0.000 3.325 0.035 H5 #21 C9 #15 2.717 0.401 0.747 -0.347 0.000 3.599 0.028 H6 #22 C7 #11 3.240 -0.002 0.114 -0.116 0.000 3.633 0.027 H6 #22 O2 #12 3.490 -0.032 0.016 -0.048 0.000 3.280 0.036 H6 #22 O3 #13 2.661 0.208 0.508 -0.300 0.000 3.325 0.035 H6 #22 C9 #15 2.779 0.292 0.593 -0.300 0.000 3.599 0.028 H7 #23 C7 #11 2.867 0.205 0.460 -0.255 0.000 3.633 0.027 H7 #23 O2 #12 2.498 0.459 0.881 -0.422 0.000 3.280 0.036 H7 #23 O3 #13 2.815 0.062 0.270 -0.208 0.000 3.325 0.035 H7 #23 C9 #15 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H8 #24 C7 #11 3.909 -0.023 0.011 -0.034 0.000 3.633 0.027 H8 #24 O3 #13 2.608 0.289 0.630 -0.341 0.000 3.325 0.035 H8 #24 C10 #16 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H9 #25 O3 #13 3.346 -0.035 0.033 -0.068 0.000 3.325 0.035 H9 #25 C10 #16 2.764 0.316 0.627 -0.311 0.000 3.599 0.028 H9 #25 H5 #21 2.532 0.031 0.153 -0.122 0.000 2.970 0.022 C10C #26 N3 #4 4.286 -0.058 0.025 -0.083 0.000 3.961 0.070 C10C #26 C7 #11 3.022 0.839 1.622 -0.783 0.000 3.961 0.068 C10C #26 O2 #12 3.071 0.252 0.737 -0.485 0.000 3.747 0.067 C10C #26 H5 #21 2.837 0.213 0.476 -0.263 0.000 3.599 0.028 C10C #26 H6 #22 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028 C10C #26 H7 #23 2.785 0.282 0.578 -0.296 0.000 3.599 0.028 C10C #26 H8 #24 2.742 0.354 0.681 -0.327 0.000 3.599 0.028 C10C #26 H9 #25 2.764 0.316 0.627 -0.311 0.000 3.599 0.028 H8C #27 C7 #11 3.909 -0.023 0.011 -0.034 0.000 3.633 0.027 H8C #27 O3 #13 2.608 0.289 0.630 -0.341 0.000 3.325 0.035 H8C #27 C10 #16 2.742 0.354 0.681 -0.327 0.000 3.599 0.028 H8C #27 H5 #21 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022 H8C #27 H6 #22 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H8C #27 C10C #26 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H5C #28 O3 #13 3.408 -0.034 0.026 -0.060 0.000 3.325 0.035 H5C #28 C9 #15 2.717 0.401 0.747 -0.347 0.000 3.599 0.028 H5C #28 C10 #16 2.837 0.213 0.476 -0.263 0.000 3.599 0.028 H5C #28 H5 #21 2.697 -0.009 0.072 -0.081 0.000 2.970 0.022 H5C #28 H8 #24 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022 H5C #28 H9 #25 2.532 0.031 0.153 -0.122 0.000 2.970 0.022 H6C #29 C7 #11 3.240 -0.002 0.114 -0.116 0.000 3.633 0.027 H6C #29 O2 #12 3.490 -0.032 0.016 -0.048 0.000 3.280 0.036 H6C #29 O3 #13 2.661 0.208 0.508 -0.300 0.000 3.325 0.035 H6C #29 C9 #15 2.779 0.292 0.593 -0.300 0.000 3.599 0.028 H6C #29 C10 #16 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028 H6C #29 H8 #24 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 H7C #30 C7 #11 2.867 0.205 0.460 -0.255 0.000 3.633 0.027 H7C #30 O2 #12 2.498 0.459 0.881 -0.422 0.000 3.280 0.036 H7C #30 O3 #13 2.815 0.062 0.270 -0.208 0.000 3.325 0.035 H7C #30 C9 #15 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H7C #30 C10 #16 2.785 0.282 0.578 -0.296 0.000 3.599 0.028 H7C #30 H7 #23 2.584 0.013 0.120 -0.107 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-((METHYLSULFONYL)OXY)BENZOTRIAZOLE 981051414 New Structure Name/Conformational Index: FUPKIK RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5B N2 #2 N5A N3 #3 NPYL C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 C5B C6 #9 C5A O1 #10 OSO2 S1 #11 SO3 O2 #12 O2S O3 #13 O2S C7 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 66 N2 #2 65 N3 #3 39 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 64 C6 #9 63 O1 #10 6 S1 #11 18 O2 #12 32 O3 #13 32 C7 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 O1 #10 0.000 S1 #11 0.000 O2 #12 0.000 O3 #13 0.000 C7 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.227 N2 #2 -0.418 N3 #3 0.709 C1 #4 -0.150 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 0.227 C6 #9 -0.152 O1 #10 -0.323 S1 #11 1.379 O2 #12 -0.650 O3 #13 -0.650 C7 #14 0.105 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -38.02335 Bond Stretching 1.51329 Angle Bending 2.80456 Out-of-Plane Bending 0.09797 Stretch-Bend -0.57488 Bond Torsion Rotatable Bonds 1.98752 Ring Bonds 0.23296 Total Torsion 2.22048 Nonbonded vdW Repulsion 33.21324 vdW Attraction -18.97915 Net vdW 14.23409 Electrostatic -58.31887 RMS gradient = 3.06E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 66 65 0 1.328 1.323 0.005 0.015 7.243 N1 #1 C5 #8 66 64 0 1.373 1.369 0.004 0.005 4.456 N2 #2 N3 #3 65 39 0 1.341 1.339 0.002 0.001 5.513 N3 #3 C6 #9 39 63 0 1.364 1.364 0.000 0.000 6.301 N3 #3 O1 #10 39 6 0 1.373 1.388 -0.015 0.076 4.629 C1 #4 C2 #5 37 37 0 1.400 1.374 0.026 0.253 5.573 C1 #4 C6 #9 37 63 0 1.398 1.372 0.026 0.272 6.095 C1 #4 H1 #15 37 5 0 1.085 1.084 0.001 0.001 5.306 C2 #5 C3 #6 37 37 0 1.399 1.374 0.025 0.231 5.573 C2 #5 H2 #16 37 5 0 1.089 1.084 0.005 0.010 5.306 C3 #6 C4 #7 37 37 0 1.402 1.374 0.028 0.292 5.573 C3 #6 H3 #17 37 5 0 1.088 1.084 0.004 0.007 5.306 C4 #7 C5 #8 37 64 0 1.401 1.379 0.022 0.214 6.161 C4 #7 H4 #18 37 5 0 1.085 1.084 0.001 0.000 5.306 C5 #8 C6 #9 64 63 0 1.390 1.377 0.013 0.080 7.118 O1 #10 S1 #11 6 18 0 1.621 1.630 -0.009 0.033 5.326 S1 #11 O2 #12 18 32 0 1.448 1.450 -0.002 0.003 10.748 S1 #11 O3 #13 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #11 C7 #14 18 1 0 1.780 1.772 0.008 0.016 3.258 C7 #14 H5 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766 C7 #14 H6 #20 1 5 0 1.090 1.093 -0.003 0.002 4.766 C7 #14 H7 #21 1 5 0 1.091 1.093 -0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.5133 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C5 65 66 64 0 107.994 107.658 0.336 0.004 1.709 N1 N2 #2 N3 66 65 39 0 106.949 106.360 0.589 0.012 1.589 N2 N3 #3 C6 65 39 63 0 112.890 112.087 0.803 0.018 1.284 N2 N3 #3 O1 65 39 6 0 119.373 117.707 1.666 0.084 1.396 C6 N3 #3 O1 63 39 6 0 126.993 122.985 4.008 0.399 1.166 C2 C1 #4 C6 37 37 63 0 116.317 111.243 5.074 0.260 0.478 C2 C1 #4 H1 37 37 5 0 121.527 120.571 0.956 0.011 0.563 C6 C1 #4 H1 63 37 5 0 122.152 121.238 0.914 0.013 0.702 C1 C2 #5 C3 37 37 37 0 121.401 119.977 1.424 0.029 0.669 C1 C2 #5 H2 37 37 5 0 119.267 120.571 -1.304 0.021 0.563 C3 C2 #5 H2 37 37 5 0 119.331 120.571 -1.240 0.019 0.563 C2 C3 #6 C4 37 37 37 0 120.991 119.977 1.014 0.015 0.669 C2 C3 #6 H3 37 37 5 0 119.591 120.571 -0.980 0.012 0.563 C4 C3 #6 H3 37 37 5 0 119.418 120.571 -1.153 0.017 0.563 C3 C4 #7 C5 37 37 64 0 118.381 112.567 5.814 0.301 0.423 C3 C4 #7 H4 37 37 5 0 121.087 120.571 0.516 0.003 0.563 C5 C4 #7 H4 64 37 5 0 120.532 121.446 -0.914 0.010 0.523 N1 C5 #8 C4 66 64 37 0 130.879 130.337 0.542 0.005 0.845 N1 C5 #8 C6 66 64 63 0 109.783 111.621 -1.838 0.078 1.038 C4 C5 #8 C6 37 64 63 0 119.336 117.966 1.370 0.037 0.906 N3 C6 #9 C1 39 63 37 0 134.159 132.046 2.113 0.097 1.011 N3 C6 #9 C5 39 63 64 0 102.267 107.255 -4.988 0.459 0.813 C1 C6 #9 C5 37 63 64 0 123.573 122.881 0.692 0.007 0.679 N3 O1 #10 S1 39 6 18 0 114.490 114.152 0.338 0.004 1.558 O1 S1 #11 O2 6 18 32 0 110.190 108.063 2.127 0.180 1.837 O1 S1 #11 O3 6 18 32 0 107.723 108.063 -0.340 0.005 1.837 O1 S1 #11 C7 6 18 1 0 98.495 95.671 2.824 0.299 1.744 O2 S1 #11 O3 32 18 32 0 120.950 120.924 0.026 0.000 1.569 O2 S1 #11 C7 32 18 1 0 109.068 107.066 2.002 0.125 1.446 O3 S1 #11 C7 32 18 1 0 108.065 107.066 0.999 0.031 1.446 S1 C7 #14 H5 18 1 5 0 107.813 106.855 0.958 0.013 0.663 S1 C7 #14 H6 18 1 5 0 109.536 106.855 2.681 0.103 0.663 S1 C7 #14 H7 18 1 5 0 108.855 106.855 2.000 0.057 0.663 H5 C7 #14 H6 5 1 5 0 109.611 108.836 0.775 0.007 0.516 H5 C7 #14 H7 5 1 5 0 109.854 108.836 1.018 0.012 0.516 H6 C7 #14 H7 5 1 5 0 111.106 108.836 2.270 0.057 0.516 TOTAL ANGLE STRAIN ENERGY = 2.8046 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C5 65 66 64 0 107.994 0.336 0.005 0.002 0.383 C5 N1 #1 N2 64 66 65 0 107.994 0.336 0.004 -0.001 -0.149 N1 N2 #2 N3 66 65 39 0 106.949 0.589 0.005 0.002 0.258 N3 N2 #2 N1 39 65 66 0 106.949 0.589 0.002 0.001 0.397 N2 N3 #3 C6 65 39 63 0 112.890 0.803 0.002 0.002 0.506 C6 N3 #3 N2 63 39 65 0 112.890 0.803 0.000 0.000 0.741 N2 N3 #3 O1 65 39 6 0 119.373 1.666 0.002 0.002 0.300 O1 N3 #3 N2 6 39 65 0 119.373 1.666 -0.015 -0.019 0.300 C6 N3 #3 O1 63 39 6 0 126.993 4.008 0.000 0.001 0.300 O1 N3 #3 C6 6 39 63 0 126.993 4.008 -0.015 -0.045 0.300 C2 C1 #4 C6 37 37 63 0 116.317 5.074 0.026 -0.057 -0.173 C6 C1 #4 C2 63 37 37 0 116.317 5.074 0.026 -0.070 -0.215 C2 C1 #4 H1 37 37 5 0 121.527 0.956 0.026 0.015 0.250 H1 C1 #4 C2 5 37 37 0 121.527 0.956 0.001 0.001 0.279 C6 C1 #4 H1 63 37 5 0 122.152 0.914 0.026 0.025 0.434 H1 C1 #4 C6 5 37 63 0 122.152 0.914 0.001 0.001 0.216 C1 C2 #5 C3 37 37 37 0 121.401 1.424 0.026 -0.038 -0.411 C3 C2 #5 C1 37 37 37 0 121.401 1.424 0.025 -0.036 -0.411 C1 C2 #5 H2 37 37 5 0 119.267 -1.304 0.026 -0.021 0.250 H2 C2 #5 C1 5 37 37 0 119.267 -1.304 0.005 -0.005 0.279 C3 C2 #5 H2 37 37 5 0 119.331 -1.240 0.025 -0.019 0.250 H2 C2 #5 C3 5 37 37 0 119.331 -1.240 0.005 -0.004 0.279 C2 C3 #6 C4 37 37 37 0 120.991 1.014 0.025 -0.026 -0.411 C4 C3 #6 C2 37 37 37 0 120.991 1.014 0.028 -0.029 -0.411 C2 C3 #6 H3 37 37 5 0 119.591 -0.980 0.025 -0.015 0.250 H3 C3 #6 C2 5 37 37 0 119.591 -0.980 0.004 -0.003 0.279 C4 C3 #6 H3 37 37 5 0 119.418 -1.153 0.028 -0.020 0.250 H3 C3 #6 C4 5 37 37 0 119.418 -1.153 0.004 -0.003 0.279 C3 C4 #7 C5 37 37 64 0 118.381 5.814 0.028 -0.093 -0.229 C5 C4 #7 C3 64 37 37 0 118.381 5.814 0.022 -0.075 -0.229 C3 C4 #7 H4 37 37 5 0 121.087 0.516 0.028 0.009 0.250 H4 C4 #7 C3 5 37 37 0 121.087 0.516 0.001 0.000 0.279 C5 C4 #7 H4 64 37 5 0 120.532 -0.914 0.022 -0.019 0.364 H4 C4 #7 C5 5 37 64 0 120.532 -0.914 0.001 0.000 0.167 N1 C5 #8 C4 66 64 37 0 130.879 0.542 0.004 0.002 0.300 C4 C5 #8 N1 37 64 66 0 130.879 0.542 0.022 0.009 0.300 N1 C5 #8 C6 66 64 63 0 109.783 -1.838 0.004 -0.001 0.078 C6 C5 #8 N1 63 64 66 0 109.783 -1.838 0.013 -0.010 0.171 C4 C5 #8 C6 37 64 63 0 119.336 1.370 0.022 0.005 0.059 C6 C5 #8 C4 63 64 37 0 119.336 1.370 0.013 0.013 0.299 N3 C6 #9 C1 39 63 37 0 134.159 2.113 0.000 0.001 0.523 C1 C6 #9 N3 37 63 39 0 134.159 2.113 0.026 0.024 0.178 N3 C6 #9 C5 39 63 64 0 102.267 -4.988 0.000 -0.002 0.422 C5 C6 #9 N3 64 63 39 0 102.267 -4.988 0.013 -0.065 0.409 C1 C6 #9 C5 37 63 64 0 123.573 0.692 0.026 -0.002 -0.045 C5 C6 #9 C1 64 63 37 0 123.573 0.692 0.013 0.011 0.497 N3 O1 #10 S1 39 6 18 0 114.490 0.338 -0.015 -0.004 0.300 S1 O1 #10 N3 18 6 39 0 114.490 0.338 -0.009 -0.004 0.500 O1 S1 #11 O2 6 18 32 0 110.190 2.127 -0.009 -0.006 0.123 O2 S1 #11 O1 32 18 6 0 110.190 2.127 -0.002 -0.004 0.369 O1 S1 #11 O3 6 18 32 0 107.723 -0.340 -0.009 0.001 0.123 O3 S1 #11 O1 32 18 6 0 107.723 -0.340 -0.001 0.000 0.369 O1 S1 #11 C7 6 18 1 0 98.495 2.824 -0.009 -0.014 0.213 C7 S1 #11 O1 1 18 6 0 98.495 2.824 0.008 0.000 0.003 O2 S1 #11 O3 32 18 32 0 120.950 0.026 -0.002 0.000 0.404 O3 S1 #11 O2 32 18 32 0 120.950 0.026 -0.001 0.000 0.404 O2 S1 #11 C7 32 18 1 0 109.068 2.002 -0.002 -0.004 0.390 C7 S1 #11 O2 1 18 32 0 109.068 2.002 0.008 -0.004 -0.091 O3 S1 #11 C7 32 18 1 0 108.065 0.999 -0.001 -0.001 0.390 C7 S1 #11 O3 1 18 32 0 108.065 0.999 0.008 -0.002 -0.091 S1 C7 #14 H5 18 1 5 0 107.813 0.958 0.008 0.004 0.218 H5 C7 #14 S1 5 1 18 0 107.813 0.958 -0.001 0.000 0.121 S1 C7 #14 H6 18 1 5 0 109.536 2.681 0.008 0.012 0.218 H6 C7 #14 S1 5 1 18 0 109.536 2.681 -0.003 -0.002 0.121 S1 C7 #14 H7 18 1 5 0 108.855 2.000 0.008 0.009 0.218 H7 C7 #14 S1 5 1 18 0 108.855 2.000 -0.002 -0.001 0.121 H5 C7 #14 H6 5 1 5 0 109.611 0.775 -0.001 0.000 0.115 H6 C7 #14 H5 5 1 5 0 109.611 0.775 -0.003 -0.001 0.115 H5 C7 #14 H7 5 1 5 0 109.854 1.018 -0.001 0.000 0.115 H7 C7 #14 H5 5 1 5 0 109.854 1.018 -0.002 0.000 0.115 H6 C7 #14 H7 5 1 5 0 111.106 2.270 -0.003 -0.002 0.115 H7 C7 #14 H6 5 1 5 0 111.106 2.270 -0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5749 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N3 C6 O1 #10 65 39 63 6 8.005 0.028 0.020 N2 N3 O1 C6 #9 65 39 6 63 -8.466 0.031 0.020 C6 N3 O1 N2 #2 63 39 6 65 9.243 0.037 0.020 C2 C1 C6 H1 #15 37 37 63 5 0.594 0.000 0.008 C2 C1 H1 C6 #9 37 37 5 63 -0.624 0.000 0.008 C6 C1 H1 C2 #5 63 37 5 37 0.629 0.000 0.008 C1 C2 C3 H2 #16 37 37 37 5 -0.260 0.000 0.015 C1 C2 H2 C3 #6 37 37 5 37 0.255 0.000 0.015 C3 C2 H2 C1 #4 37 37 5 37 -0.255 0.000 0.015 C2 C3 C4 H3 #17 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #7 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #5 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H4 #18 37 37 64 5 0.172 0.000 0.012 C3 C4 H4 C5 #8 37 37 5 64 -0.177 0.000 0.012 C5 C4 H4 C3 #6 64 37 5 37 0.176 0.000 0.012 N1 C5 C4 C6 #9 66 64 37 63 0.547 0.000 0.040 N1 C5 C6 C4 #7 66 64 63 37 -0.439 0.000 0.040 C4 C5 C6 N1 #1 37 64 63 66 0.474 0.000 0.040 N3 C6 C1 C5 #8 39 63 37 64 0.400 0.000 0.010 N3 C6 C5 C1 #4 39 63 64 37 -0.294 0.000 0.010 C1 C6 C5 N3 #3 37 63 64 39 0.345 0.000 0.010 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0980 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 C6 66 65 39 63 0 -3.677 0.016 0.000 4.000 0.000 N1 N2 #2 N3 #3 O1 66 65 39 6 0 -174.482 0.037 0.000 4.000 0.000 N1 C5 #8 C4 #7 C3 66 64 37 37 0 -179.121 0.002 0.000 7.000 0.000 N1 C5 #8 C4 #7 H4 66 64 37 5 0 0.679 0.001 0.000 7.000 0.000 N1 C5 #8 C6 #9 N3 66 64 63 39 0 -1.316 0.004 0.000 7.000 0.000 N1 C5 #8 C6 #9 C1 66 64 63 37 0 179.037 0.002 0.000 7.000 0.000 N2 N1 #1 C5 #8 C4 65 66 64 37 0 178.629 0.004 0.000 7.000 0.000 N2 N1 #1 C5 #8 C6 65 66 64 63 0 -0.790 0.001 0.000 7.000 0.000 N2 N3 #3 C6 #9 C1 65 39 63 37 0 -177.356 0.009 0.000 4.000 0.000 N2 N3 #3 C6 #9 C5 65 39 63 64 0 3.053 0.011 0.000 4.000 0.000 N2 N3 #3 O1 #10 S1 65 39 6 18 0 -92.267 0.000 0.000 0.000 0.000 N3 N2 #2 N1 #1 C5 39 65 66 64 0 2.620 0.015 0.000 7.000 0.000 N3 C6 #9 C1 #4 C2 39 63 37 37 0 -179.162 0.001 0.000 7.000 0.000 N3 C6 #9 C1 #4 H1 39 63 37 5 0 0.137 0.000 0.000 7.000 0.000 N3 C6 #9 C5 #8 C4 39 63 64 37 0 179.188 0.001 0.000 7.000 0.000 N3 O1 #10 S1 #11 O2 39 6 18 32 0 -23.965 0.066 0.000 0.000 0.100 N3 O1 #10 S1 #11 O3 39 6 18 32 0 -157.816 0.030 0.000 0.000 0.100 N3 O1 #10 S1 #11 C7 39 6 18 1 0 90.044 0.050 0.000 0.000 0.100 C1 C2 #5 C3 #6 C4 37 37 37 37 0 -0.119 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 H3 37 37 37 5 0 179.866 0.000 0.000 7.000 0.000 C1 C6 #9 N3 #3 O1 37 63 39 6 0 -7.398 0.066 0.000 4.000 0.000 C1 C6 #9 C5 #8 C4 37 63 64 37 0 -0.460 0.000 0.000 7.000 0.000 C2 C1 #4 C6 #9 C5 37 37 63 64 0 0.357 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 C5 37 37 37 64 0 0.023 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 H4 37 37 37 5 0 -179.775 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 C6 37 37 37 63 0 -0.064 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 H1 37 37 37 5 0 -179.367 0.001 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 64 63 0 0.252 0.000 0.000 7.000 0.000 C4 C3 #6 C2 #5 H2 37 37 37 5 0 -179.820 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 H3 64 37 37 5 0 -179.961 0.000 0.000 7.000 0.000 C5 C6 #9 N3 #3 O1 64 63 39 6 0 173.012 0.059 0.000 4.000 0.000 C5 C6 #9 C1 #4 H1 64 63 37 5 0 179.656 0.000 0.000 7.000 0.000 C6 N3 #3 O1 #10 S1 63 39 6 18 0 98.355 0.000 0.000 0.000 0.000 C6 C1 #4 C2 #5 H2 63 37 37 5 0 179.638 0.000 0.000 7.000 0.000 C6 C5 #8 C4 #7 H4 63 64 37 5 0 -179.948 0.000 0.000 7.000 0.000 O1 S1 #11 C7 #14 H5 6 18 1 5 0 174.021 0.002 0.000 0.000 0.099 O1 S1 #11 C7 #14 H6 6 18 1 5 0 -66.765 0.003 0.000 0.000 0.099 O1 S1 #11 C7 #14 H7 6 18 1 5 0 54.898 0.002 0.000 0.000 0.099 O2 S1 #11 C7 #14 H5 32 18 1 5 0 -71.091 0.555 0.000 0.585 0.388 O2 S1 #11 C7 #14 H6 32 18 1 5 0 48.123 0.361 0.000 0.585 0.388 O2 S1 #11 C7 #14 H7 32 18 1 5 0 169.787 0.045 0.000 0.585 0.388 O3 S1 #11 C7 #14 H5 32 18 1 5 0 62.153 0.459 0.000 0.585 0.388 O3 S1 #11 C7 #14 H6 32 18 1 5 0 -178.633 0.001 0.000 0.585 0.388 O3 S1 #11 C7 #14 H7 32 18 1 5 0 -56.970 0.414 0.000 0.585 0.388 H1 C1 #4 C2 #5 H2 5 37 37 5 0 0.334 0.000 0.000 7.000 0.000 H2 C2 #5 C3 #6 H3 5 37 37 5 0 0.164 0.000 0.000 7.000 0.000 H3 C3 #6 C4 #7 H4 5 37 37 5 0 0.240 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.2205 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -42.097 14.234 33.213 -18.979 -58.319 1.988 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 N1 #1 3.597 -0.027 0.207 -0.234 2.328 3.955 0.063 C1 #4 N2 #2 3.630 -0.010 0.269 -0.279 4.243 4.055 0.068 C2 #5 N1 #1 4.142 -0.058 0.035 -0.093 2.700 3.955 0.063 C2 #5 N2 #2 4.565 -0.048 0.014 -0.062 4.511 4.055 0.068 C2 #5 N3 #3 3.715 -0.027 0.233 -0.260 -7.031 4.095 0.069 C3 #6 N1 #1 3.736 -0.053 0.129 -0.183 2.242 3.955 0.063 C3 #6 N2 #2 4.543 -0.049 0.015 -0.064 4.534 4.055 0.068 C3 #6 N3 #3 4.075 -0.069 0.073 -0.142 -8.557 4.095 0.069 C4 #7 N2 #2 3.562 0.022 0.338 -0.316 4.323 4.055 0.068 C4 #7 N3 #3 3.482 0.106 0.502 -0.396 -7.494 4.095 0.069 C4 #7 C1 #4 2.850 3.266 4.903 -1.637 1.933 4.193 0.068 C5 #8 C2 #5 2.788 4.050 5.930 -1.879 -2.990 4.193 0.068 C6 #9 C3 #6 2.749 4.641 6.698 -2.057 2.024 4.193 0.068 O1 #10 N1 #1 3.441 -0.069 0.127 -0.195 5.231 3.590 0.074 O1 #10 C1 #4 3.168 0.334 0.846 -0.512 3.746 3.936 0.063 O1 #10 C2 #5 4.529 -0.040 0.010 -0.050 3.511 3.936 0.063 O1 #10 C5 #8 3.490 0.004 0.278 -0.274 -5.158 3.936 0.063 S1 #11 N1 #1 4.404 -0.084 0.021 -0.106 -23.350 3.830 0.132 S1 #11 N2 #2 3.314 0.301 1.161 -0.861 -42.663 3.945 0.138 S1 #11 C1 #4 4.002 -0.131 0.182 -0.313 -16.947 4.100 0.133 S1 #11 C5 #8 4.488 -0.106 0.041 -0.147 22.916 4.100 0.133 S1 #11 C6 #9 3.470 0.236 1.025 -0.789 -14.785 4.100 0.133 O2 #12 N2 #2 3.511 -0.054 0.175 -0.228 25.336 3.767 0.072 O2 #12 N3 #3 2.746 1.875 3.076 -1.201 -41.030 3.823 0.071 O2 #12 C1 #4 3.715 -0.052 0.142 -0.194 8.600 3.955 0.064 O2 #12 C5 #8 4.174 -0.058 0.032 -0.090 -11.609 3.955 0.064 O2 #12 C6 #9 3.290 0.177 0.602 -0.425 9.796 3.955 0.064 O3 #13 N3 #3 3.685 -0.067 0.112 -0.180 -30.709 3.823 0.071 O3 #13 C6 #9 4.507 -0.043 0.012 -0.055 7.180 3.955 0.064 C7 #14 N2 #2 3.371 0.070 0.439 -0.370 -4.269 3.914 0.070 C7 #14 N3 #3 3.268 0.230 0.718 -0.487 5.595 3.961 0.070 C7 #14 C6 #9 4.519 -0.050 0.017 -0.067 -1.159 4.075 0.067 H1 #15 N3 #3 2.926 0.150 0.381 -0.231 8.895 3.633 0.028 H1 #15 C3 #6 3.429 -0.008 0.087 -0.095 -1.611 3.793 0.025 H1 #15 C4 #7 3.935 -0.023 0.015 -0.039 -1.875 3.793 0.025 H1 #15 C5 #8 3.441 -0.010 0.083 -0.093 2.431 3.793 0.025 H1 #15 O1 #10 3.068 -0.022 0.097 -0.119 -5.156 3.325 0.035 H1 #15 S1 #11 3.721 -0.053 0.041 -0.094 18.207 3.643 0.054 H1 #15 O2 #12 3.583 -0.030 0.015 -0.046 -8.912 3.368 0.034 H2 #16 C4 #7 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H2 #16 C5 #8 3.877 -0.024 0.019 -0.043 2.882 3.793 0.025 H2 #16 C6 #9 3.371 0.000 0.106 -0.106 -1.656 3.793 0.025 H2 #16 H1 #15 2.500 0.044 0.177 -0.132 2.198 2.970 0.022 H3 #17 C1 #4 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025 H3 #17 C5 #8 3.395 -0.004 0.098 -0.101 2.463 3.793 0.025 H3 #17 C6 #9 3.837 -0.024 0.021 -0.046 -1.943 3.793 0.025 H3 #17 H2 #16 2.469 0.060 0.203 -0.143 2.224 2.970 0.022 H4 #18 N1 #1 2.853 0.058 0.255 -0.198 -2.924 3.368 0.034 H4 #18 C1 #4 3.934 -0.023 0.015 -0.039 -1.875 3.793 0.025 H4 #18 C2 #5 3.424 -0.008 0.088 -0.096 -1.613 3.793 0.025 H4 #18 C6 #9 3.397 -0.004 0.097 -0.101 -1.643 3.793 0.025 H4 #18 H3 #17 2.496 0.046 0.179 -0.133 2.201 2.970 0.022 H5 #19 O1 #10 3.537 -0.031 0.016 -0.047 0.000 3.325 0.035 H5 #19 O2 #12 2.954 0.013 0.174 -0.162 0.000 3.368 0.034 H5 #19 O3 #13 2.866 0.052 0.249 -0.197 0.000 3.368 0.034 H6 #20 N2 #2 2.770 0.280 0.583 -0.304 0.000 3.563 0.030 H6 #20 N3 #3 3.048 0.064 0.241 -0.178 0.000 3.633 0.028 H6 #20 O1 #10 2.830 0.053 0.254 -0.201 0.000 3.325 0.035 H6 #20 O2 #12 2.811 0.087 0.310 -0.223 0.000 3.368 0.034 H6 #20 O3 #13 3.537 -0.032 0.018 -0.050 0.000 3.368 0.034 H7 #21 N2 #2 3.633 -0.029 0.023 -0.052 0.000 3.563 0.030 H7 #21 N3 #3 3.591 -0.028 0.033 -0.061 0.000 3.633 0.028 H7 #21 O1 #10 2.713 0.146 0.410 -0.265 0.000 3.325 0.035 H7 #21 O2 #12 3.537 -0.032 0.018 -0.050 0.000 3.368 0.034 H7 #21 O3 #13 2.843 0.066 0.273 -0.208 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-((2-AMINO-4-THIAZOLYL)(METHOXYIMINO)ACETYL)-1H-BENZOTRIAZ 981051414 New Structure Name/Conformational Index: FUPKOQ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 16 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N2 #2 N5A N3 #3 N5BX C1 #4 C5B C2 #5 C5A C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB O1 #10 OXN C7 #11 C=ON O2 #12 O=CN C8 #13 C=N C9 #14 C5B C10 #15 C5A S1 #16 STHI C11 #17 C5A N4 #18 N5B N5 #19 NC=N N6 #20 N=C O3 #21 OR C12 #22 CR H1 #23 HC H2 #24 HC H3 #25 HC H4 #26 HC H5 #27 HC H6 #28 HNCN H7 #29 HNCN H8 #30 HC H9 #31 HC H10 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N2 #2 65 N3 #3 82 C1 #4 64 C2 #5 63 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 O1 #10 32 C7 #11 3 O2 #12 7 C8 #13 3 C9 #14 64 C10 #15 63 S1 #16 44 C11 #17 63 N4 #18 66 N5 #19 40 N6 #20 9 O3 #21 6 C12 #22 1 H1 #23 5 H2 #24 5 H3 #25 5 H4 #26 5 H5 #27 5 H6 #28 28 H7 #29 28 H8 #30 5 H9 #31 5 H10 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 O1 #10 0.000 C7 #11 0.000 O2 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 S1 #16 0.000 C11 #17 0.000 N4 #18 0.000 N5 #19 0.000 N6 #20 0.000 O3 #21 0.000 C12 #22 0.000 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 H9 #31 0.000 H10 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.561 N2 #2 -0.794 N3 #3 1.091 C1 #4 -0.082 C2 #5 -0.152 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 O1 #10 -0.633 C7 #11 0.579 O2 #12 -0.570 C8 #13 0.536 C9 #14 0.141 C10 #15 -0.110 S1 #16 -0.080 C11 #17 0.462 N4 #18 -0.565 N5 #19 -0.884 N6 #20 -0.513 O3 #21 -0.217 C12 #22 0.280 H1 #23 0.150 H2 #24 0.150 H3 #25 0.150 H4 #26 0.150 H5 #27 0.150 H6 #28 0.400 H7 #29 0.400 H8 #30 0.000 H9 #31 0.000 H10 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 67.68035 Bond Stretching 2.53885 Angle Bending 15.57656 Out-of-Plane Bending -0.57980 Stretch-Bend 0.26013 Bond Torsion Rotatable Bonds 4.22984 Ring Bonds 0.01112 Total Torsion 4.24096 Nonbonded vdW Repulsion 55.31312 vdW Attraction -32.01580 Net vdW 23.29731 Electrostatic 22.34633 RMS gradient = 2.99E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 39 65 0 1.355 1.339 0.016 0.093 5.513 N1 #1 C2 #5 39 63 0 1.377 1.364 0.013 0.071 6.301 N1 #1 C7 #11 39 3 1 1.397 1.375 0.022 0.207 5.978 N2 #2 N3 #3 65 82 0 1.310 1.297 0.013 0.063 5.622 N3 #3 C1 #4 82 64 0 1.352 1.346 0.006 0.016 6.794 N3 #3 O1 #10 82 32 0 1.259 1.252 0.007 0.028 8.594 C1 #4 C2 #5 64 63 0 1.381 1.377 0.004 0.007 7.118 C1 #4 C6 #9 64 37 0 1.399 1.379 0.020 0.170 6.161 C2 #5 C3 #6 63 37 0 1.401 1.372 0.029 0.344 6.095 C3 #6 C4 #7 37 37 0 1.402 1.374 0.028 0.297 5.573 C3 #6 H1 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #7 C5 #8 37 37 0 1.399 1.374 0.025 0.240 5.573 C4 #7 H2 #24 37 5 0 1.089 1.084 0.005 0.010 5.306 C5 #8 C6 #9 37 37 0 1.399 1.374 0.025 0.234 5.573 C5 #8 H3 #25 37 5 0 1.089 1.084 0.005 0.008 5.306 C6 #9 H4 #26 37 5 0 1.087 1.084 0.003 0.002 5.306 C7 #11 O2 #12 3 7 0 1.221 1.222 -0.001 0.000 12.950 C7 #11 C8 #13 3 3 1 1.504 1.489 0.015 0.066 4.418 C8 #13 C9 #14 3 64 1 1.457 1.431 0.026 0.239 5.288 C8 #13 N6 #20 3 9 0 1.304 1.290 0.014 0.144 10.077 C9 #14 C10 #15 64 63 0 1.383 1.377 0.006 0.019 7.118 C9 #14 N4 #18 64 66 0 1.393 1.369 0.024 0.182 4.456 C10 #15 S1 #16 63 44 0 1.712 1.717 -0.005 0.007 3.589 C10 #15 H5 #27 63 5 0 1.081 1.080 0.001 0.001 5.531 S1 #16 C11 #17 44 63 0 1.715 1.717 -0.002 0.001 3.589 C11 #17 N4 #18 63 66 0 1.310 1.313 -0.003 0.007 8.326 C11 #17 N5 #19 63 40 0 1.342 1.348 -0.006 0.017 6.733 N5 #19 H6 #28 40 28 0 1.013 1.018 -0.005 0.012 6.576 N5 #19 H7 #29 40 28 0 1.014 1.018 -0.004 0.009 6.576 N6 #20 O3 #21 9 6 0 1.404 1.395 0.009 0.027 4.491 O3 #21 C12 #22 6 1 0 1.424 1.418 0.006 0.012 5.047 C12 #22 H8 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #22 H9 #31 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #22 H10 #32 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.5389 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 65 39 63 0 110.712 112.087 -1.375 0.054 1.284 N2 N1 #1 C7 65 39 3 1 121.511 118.909 2.602 0.164 1.126 C2 N1 #1 C7 63 39 3 1 127.773 127.045 0.728 0.010 0.900 N1 N2 #2 N3 39 65 82 0 105.513 101.208 4.305 0.686 1.740 N2 N3 #3 C1 65 82 64 0 112.263 112.955 -0.692 0.013 1.281 N2 N3 #3 O1 65 82 32 0 121.955 129.293 -7.338 1.536 1.238 C1 N3 #3 O1 64 82 32 0 125.777 131.706 -5.929 0.863 1.075 N3 C1 #4 C2 82 64 63 0 106.683 101.902 4.781 0.676 1.395 N3 C1 #4 C6 82 64 37 0 130.926 123.684 7.242 1.033 0.946 C2 C1 #4 C6 63 64 37 0 122.391 117.966 4.425 0.377 0.906 N1 C2 #5 C1 39 63 64 0 104.819 107.255 -2.436 0.108 0.813 N1 C2 #5 C3 39 63 37 0 134.067 132.046 2.021 0.089 1.011 C1 C2 #5 C3 64 63 37 0 121.113 122.881 -1.768 0.047 0.679 C2 C3 #6 C4 63 37 37 0 117.045 111.243 5.802 0.339 0.478 C2 C3 #6 H1 63 37 5 0 122.168 121.238 0.930 0.013 0.702 C4 C3 #6 H1 37 37 5 0 120.787 120.571 0.216 0.001 0.563 C3 C4 #7 C5 37 37 37 0 121.561 119.977 1.584 0.036 0.669 C3 C4 #7 H2 37 37 5 0 119.133 120.571 -1.438 0.026 0.563 C5 C4 #7 H2 37 37 5 0 119.306 120.571 -1.265 0.020 0.563 C4 C5 #8 C6 37 37 37 0 121.030 119.977 1.053 0.016 0.669 C4 C5 #8 H3 37 37 5 0 119.497 120.571 -1.074 0.014 0.563 C6 C5 #8 H3 37 37 5 0 119.473 120.571 -1.098 0.015 0.563 C1 C6 #9 C5 64 37 37 0 116.860 112.567 4.293 0.166 0.423 C1 C6 #9 H4 64 37 5 0 121.816 121.446 0.370 0.002 0.523 C5 C6 #9 H4 37 37 5 0 121.324 120.571 0.753 0.007 0.563 N1 C7 #11 O2 39 3 7 1 122.639 116.727 5.912 0.993 1.352 N1 C7 #11 C8 39 3 3 2 113.104 105.384 7.720 1.529 1.237 O2 C7 #11 C8 7 3 3 1 124.253 117.024 7.229 1.000 0.919 C7 C8 #13 C9 3 3 64 2 118.690 118.840 -0.150 0.000 0.880 C7 C8 #13 N6 3 3 9 1 122.577 115.704 6.873 1.035 1.050 C9 C8 #13 N6 64 3 9 1 118.719 117.060 1.659 0.063 1.053 C8 C9 #14 C10 3 64 63 1 125.347 124.890 0.457 0.004 0.828 C8 C9 #14 N4 3 64 66 1 120.355 121.821 -1.466 0.045 0.949 C10 C9 #14 N4 63 64 66 0 114.297 111.621 2.676 0.160 1.038 C9 C10 #15 S1 64 63 44 0 110.109 108.480 1.629 0.049 0.853 C9 C10 #15 H5 64 63 5 0 128.395 131.721 -3.326 0.143 0.577 S1 C10 #15 H5 44 63 5 0 121.495 126.141 -4.646 0.192 0.393 C10 S1 #16 C11 63 44 63 0 89.750 88.495 1.255 0.067 1.962 S1 C11 #17 N4 44 63 66 0 115.505 114.516 0.989 0.018 0.854 S1 C11 #17 N5 44 63 40 0 121.446 125.881 -4.435 0.419 0.943 N4 C11 #17 N5 66 63 40 0 123.042 130.926 -7.884 1.351 0.940 C9 N4 #18 C11 64 66 63 0 110.334 103.779 6.555 1.084 1.206 C11 N5 #19 H6 63 40 28 0 117.359 116.188 1.171 0.020 0.670 C11 N5 #19 H7 63 40 28 0 115.547 116.188 -0.641 0.006 0.670 H6 N5 #19 H7 28 40 28 0 113.728 109.160 4.568 0.248 0.560 C8 N6 #20 O3 3 9 6 0 111.069 106.872 4.197 0.592 1.579 N6 O3 #21 C12 9 6 1 0 108.451 106.496 1.955 0.135 1.628 O3 C12 #22 H8 6 1 5 0 110.208 108.577 1.631 0.045 0.781 O3 C12 #22 H9 6 1 5 0 108.412 108.577 -0.165 0.000 0.781 O3 C12 #22 H10 6 1 5 0 110.224 108.577 1.647 0.046 0.781 H8 C12 #22 H9 5 1 5 0 108.855 108.836 0.019 0.000 0.516 H8 C12 #22 H10 5 1 5 0 110.234 108.836 1.398 0.022 0.516 H9 C12 #22 H10 5 1 5 0 108.860 108.836 0.024 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 15.5766 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 65 39 63 0 110.712 -1.375 0.016 -0.027 0.506 C2 N1 #1 N2 63 39 65 0 110.712 -1.375 0.013 -0.032 0.741 N2 N1 #1 C7 65 39 3 1 121.511 2.602 0.016 0.031 0.300 C7 N1 #1 N2 3 39 65 1 121.511 2.602 0.022 0.044 0.300 C2 N1 #1 C7 63 39 3 1 127.773 0.728 0.013 0.007 0.300 C7 N1 #1 C2 3 39 63 1 127.773 0.728 0.022 0.012 0.300 N1 N2 #2 N3 39 65 82 0 105.513 4.305 0.016 0.051 0.300 N3 N2 #2 N1 82 65 39 0 105.513 4.305 0.013 0.041 0.300 N2 N3 #3 C1 65 82 64 0 112.263 -0.692 0.013 -0.007 0.300 C1 N3 #3 N2 64 82 65 0 112.263 -0.692 0.006 -0.003 0.300 N2 N3 #3 O1 65 82 32 0 121.955 -7.338 0.013 -0.070 0.300 O1 N3 #3 N2 32 82 65 0 121.955 -7.338 0.007 -0.038 0.300 C1 N3 #3 O1 64 82 32 0 125.777 -5.929 0.006 -0.026 0.300 O1 N3 #3 C1 32 82 64 0 125.777 -5.929 0.007 -0.030 0.300 N3 C1 #4 C2 82 64 63 0 106.683 4.781 0.006 0.021 0.300 C2 C1 #4 N3 63 64 82 0 106.683 4.781 0.004 0.013 0.300 N3 C1 #4 C6 82 64 37 0 130.926 7.242 0.006 0.032 0.300 C6 C1 #4 N3 37 64 82 0 130.926 7.242 0.020 0.109 0.300 C2 C1 #4 C6 63 64 37 0 122.391 4.425 0.004 0.012 0.299 C6 C1 #4 C2 37 64 63 0 122.391 4.425 0.020 0.013 0.059 N1 C2 #5 C1 39 63 64 0 104.819 -2.436 0.013 -0.033 0.422 C1 C2 #5 N1 64 63 39 0 104.819 -2.436 0.004 -0.009 0.409 N1 C2 #5 C3 39 63 37 0 134.067 2.021 0.013 0.034 0.523 C3 C2 #5 N1 37 63 39 0 134.067 2.021 0.029 0.026 0.178 C1 C2 #5 C3 64 63 37 0 121.113 -1.768 0.004 -0.008 0.497 C3 C2 #5 C1 37 63 64 0 121.113 -1.768 0.029 0.006 -0.045 C2 C3 #6 C4 63 37 37 0 117.045 5.802 0.029 -0.090 -0.215 C4 C3 #6 C2 37 37 63 0 117.045 5.802 0.028 -0.071 -0.173 C2 C3 #6 H1 63 37 5 0 122.168 0.930 0.029 0.029 0.434 H1 C3 #6 C2 5 37 63 0 122.168 0.930 0.003 0.002 0.216 C4 C3 #6 H1 37 37 5 0 120.787 0.216 0.028 0.004 0.250 H1 C3 #6 C4 5 37 37 0 120.787 0.216 0.003 0.000 0.279 C3 C4 #7 C5 37 37 37 0 121.561 1.584 0.028 -0.046 -0.411 C5 C4 #7 C3 37 37 37 0 121.561 1.584 0.025 -0.041 -0.411 C3 C4 #7 H2 37 37 5 0 119.133 -1.438 0.028 -0.025 0.250 H2 C4 #7 C3 5 37 37 0 119.133 -1.438 0.005 -0.005 0.279 C5 C4 #7 H2 37 37 5 0 119.306 -1.265 0.025 -0.020 0.250 H2 C4 #7 C5 5 37 37 0 119.306 -1.265 0.005 -0.005 0.279 C4 C5 #8 C6 37 37 37 0 121.030 1.053 0.025 -0.027 -0.411 C6 C5 #8 C4 37 37 37 0 121.030 1.053 0.025 -0.027 -0.411 C4 C5 #8 H3 37 37 5 0 119.497 -1.074 0.025 -0.017 0.250 H3 C5 #8 C4 5 37 37 0 119.497 -1.074 0.005 -0.003 0.279 C6 C5 #8 H3 37 37 5 0 119.473 -1.098 0.025 -0.017 0.250 H3 C5 #8 C6 5 37 37 0 119.473 -1.098 0.005 -0.004 0.279 C1 C6 #9 C5 64 37 37 0 116.860 4.293 0.020 -0.049 -0.229 C5 C6 #9 C1 37 37 64 0 116.860 4.293 0.025 -0.061 -0.229 C1 C6 #9 H4 64 37 5 0 121.816 0.370 0.020 0.007 0.364 H4 C6 #9 C1 5 37 64 0 121.816 0.370 0.003 0.000 0.167 C5 C6 #9 H4 37 37 5 0 121.324 0.753 0.025 0.012 0.250 H4 C6 #9 C5 5 37 37 0 121.324 0.753 0.003 0.001 0.279 N1 C7 #11 O2 39 3 7 2 122.639 5.912 0.022 0.100 0.300 O2 C7 #11 N1 7 3 39 2 122.639 5.912 -0.001 -0.003 0.300 N1 C7 #11 C8 39 3 3 3 113.104 7.720 0.022 0.131 0.300 C8 C7 #11 N1 3 3 39 3 113.104 7.720 0.015 0.085 0.300 O2 C7 #11 C8 7 3 3 1 124.253 7.229 -0.001 -0.009 0.866 C8 C7 #11 O2 3 3 7 1 124.253 7.229 0.015 -0.025 -0.093 C7 C8 #13 C9 3 3 64 3 118.690 -0.150 0.015 -0.002 0.300 C9 C8 #13 C7 64 3 3 3 118.690 -0.150 0.026 -0.003 0.300 C7 C8 #13 N6 3 3 9 1 122.577 6.873 0.015 0.076 0.300 N6 C8 #13 C7 9 3 3 1 122.577 6.873 0.014 0.074 0.300 C9 C8 #13 N6 64 3 9 2 118.719 1.659 0.026 0.032 0.300 N6 C8 #13 C9 9 3 64 2 118.719 1.659 0.014 0.018 0.300 C8 C9 #14 C10 3 64 63 1 125.347 0.457 0.026 0.009 0.300 C10 C9 #14 C8 63 64 3 1 125.347 0.457 0.006 0.002 0.300 C8 C9 #14 N4 3 64 66 1 120.355 -1.466 0.026 -0.028 0.300 N4 C9 #14 C8 66 64 3 1 120.355 -1.466 0.024 -0.027 0.300 C10 C9 #14 N4 63 64 66 0 114.297 2.676 0.006 0.007 0.171 N4 C9 #14 C10 66 64 63 0 114.297 2.676 0.024 0.013 0.078 C9 C10 #15 S1 64 63 44 0 110.109 1.629 0.006 0.011 0.426 S1 C10 #15 C9 44 63 64 0 110.109 1.629 -0.005 -0.013 0.581 C9 C10 #15 H5 64 63 5 0 128.395 -3.326 0.006 -0.019 0.370 H5 C10 #15 C9 5 63 64 0 128.395 -3.326 0.001 -0.001 0.055 S1 C10 #15 H5 44 63 5 0 121.495 -4.646 -0.005 0.027 0.446 H5 C10 #15 S1 5 63 44 0 121.495 -4.646 0.001 0.000 -0.015 C10 S1 #16 C11 63 44 63 0 89.750 1.255 -0.005 -0.010 0.591 C11 S1 #16 C10 63 44 63 0 89.750 1.255 -0.002 -0.004 0.591 S1 C11 #17 N4 44 63 66 0 115.505 0.989 -0.002 -0.003 0.542 N4 C11 #17 S1 66 63 44 0 115.505 0.989 -0.003 -0.003 0.365 S1 C11 #17 N5 44 63 40 0 121.446 -4.435 -0.002 0.011 0.500 N5 C11 #17 S1 40 63 44 0 121.446 -4.435 -0.006 0.020 0.300 N4 C11 #17 N5 66 63 40 0 123.042 -7.884 -0.003 0.020 0.300 N5 C11 #17 N4 40 63 66 0 123.042 -7.884 -0.006 0.035 0.300 C9 N4 #18 C11 64 66 63 0 110.334 6.555 0.024 -0.070 -0.173 C11 N4 #18 C9 63 66 64 0 110.334 6.555 -0.003 -0.012 0.213 C11 N5 #19 H6 63 40 28 0 117.359 1.171 -0.006 -0.005 0.300 H6 N5 #19 C11 28 40 63 0 117.359 1.171 -0.005 -0.001 0.100 C11 N5 #19 H7 63 40 28 0 115.547 -0.641 -0.006 0.003 0.300 H7 N5 #19 C11 28 40 63 0 115.547 -0.641 -0.004 0.001 0.100 H6 N5 #19 H7 28 40 28 0 113.728 4.568 -0.005 -0.005 0.094 H7 N5 #19 H6 28 40 28 0 113.728 4.568 -0.004 -0.005 0.094 C8 N6 #20 O3 3 9 6 0 111.069 4.197 0.014 0.045 0.300 O3 N6 #20 C8 6 9 3 0 111.069 4.197 0.009 0.029 0.300 N6 O3 #21 C12 9 6 1 0 108.451 1.955 0.009 0.014 0.300 C12 O3 #21 N6 1 6 9 0 108.451 1.955 0.006 0.008 0.300 O3 C12 #22 H8 6 1 5 0 110.208 1.631 0.006 0.010 0.436 H8 C12 #22 O3 5 1 6 0 110.208 1.631 0.001 0.000 0.013 O3 C12 #22 H9 6 1 5 0 108.412 -0.165 0.006 -0.001 0.436 H9 C12 #22 O3 5 1 6 0 108.412 -0.165 0.000 0.000 0.013 O3 C12 #22 H10 6 1 5 0 110.224 1.647 0.006 0.010 0.436 H10 C12 #22 O3 5 1 6 0 110.224 1.647 0.001 0.000 0.013 H8 C12 #22 H9 5 1 5 0 108.855 0.019 0.001 0.000 0.115 H9 C12 #22 H8 5 1 5 0 108.855 0.019 0.000 0.000 0.115 H8 C12 #22 H10 5 1 5 0 110.234 1.398 0.001 0.001 0.115 H10 C12 #22 H8 5 1 5 0 110.234 1.398 0.001 0.001 0.115 H9 C12 #22 H10 5 1 5 0 108.860 0.024 0.000 0.000 0.115 H10 C12 #22 H9 5 1 5 0 108.860 0.024 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2601 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C2 C7 #11 65 39 63 3 -0.540 0.000 0.020 N2 N1 C7 C2 #5 65 39 3 63 0.593 0.000 0.020 C2 N1 C7 N2 #2 63 39 3 65 -0.639 0.000 0.020 N2 N3 C1 O1 #10 65 82 64 32 0.602 0.000 0.000 N2 N3 O1 C1 #4 65 82 32 64 -0.657 0.000 0.000 C1 N3 O1 N2 #2 64 82 32 65 0.687 0.000 0.000 N3 C1 C2 C6 #9 82 64 63 37 0.069 0.000 0.040 N3 C1 C6 C2 #5 82 64 37 63 -0.088 0.000 0.040 C2 C1 C6 N3 #3 63 64 37 82 0.078 0.000 0.040 N1 C2 C1 C3 #6 39 63 64 37 0.168 0.000 0.010 N1 C2 C3 C1 #4 39 63 37 64 -0.226 0.000 0.010 C1 C2 C3 N1 #1 64 63 37 39 0.189 0.000 0.010 C2 C3 C4 H1 #23 63 37 37 5 0.000 0.000 0.008 C2 C3 H1 C4 #7 63 37 5 37 0.000 0.000 0.008 C4 C3 H1 C2 #5 37 37 5 63 0.000 0.000 0.008 C3 C4 C5 H2 #24 37 37 37 5 0.000 0.000 0.015 C3 C4 H2 C5 #8 37 37 5 37 0.000 0.000 0.015 C5 C4 H2 C3 #6 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H3 #25 37 37 37 5 0.000 0.000 0.015 C4 C5 H3 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C5 H3 C4 #7 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 H4 #26 64 37 37 5 0.000 0.000 0.012 C1 C6 H4 C5 #8 64 37 5 37 0.000 0.000 0.012 C5 C6 H4 C1 #4 37 37 5 64 0.000 0.000 0.012 N1 C7 O2 C8 #13 39 3 7 3 0.681 0.001 0.130 N1 C7 C8 O2 #12 39 3 3 7 -0.623 0.001 0.130 O2 C7 C8 N1 #1 7 3 3 39 0.693 0.001 0.130 C7 C8 C9 N6 #20 3 3 64 9 -1.134 0.004 0.130 C7 C8 N6 C9 #14 3 3 9 64 1.180 0.004 0.130 C9 C8 N6 C7 #11 64 3 9 3 -1.134 0.004 0.130 C8 C9 C10 N4 #18 3 64 63 66 -0.312 0.000 0.040 C8 C9 N4 C10 #15 3 64 66 63 0.295 0.000 0.040 C10 C9 N4 C8 #13 63 64 66 3 -0.279 0.000 0.040 C9 C10 S1 H5 #27 64 63 44 5 0.296 0.000 0.014 C9 C10 H5 S1 #16 64 63 5 44 -0.355 0.000 0.014 S1 C10 H5 C9 #14 44 63 5 64 0.326 0.000 0.014 S1 C11 N4 N5 #19 44 63 66 40 -0.769 0.001 0.050 S1 C11 N5 N4 #18 44 63 40 66 0.814 0.001 0.050 N4 C11 N5 S1 #16 66 63 40 44 -0.828 0.001 0.050 C11 N5 H6 H7 #29 63 40 28 28 36.675 -0.206 -0.007 C11 N5 H7 H6 #28 63 40 28 28 -36.012 -0.199 -0.007 H6 N5 H7 C11 #17 28 40 28 63 35.412 -0.192 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5798 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 C1 39 65 82 64 0 -0.818 0.001 0.000 6.000 0.000 N1 N2 #2 N3 #3 O1 39 65 82 32 0 179.892 0.000 0.000 6.000 0.000 N1 C2 #5 C1 #4 N3 39 63 64 82 0 0.257 0.000 0.000 7.000 0.000 N1 C2 #5 C1 #4 C6 39 63 64 37 0 -179.825 0.000 0.000 7.000 0.000 N1 C2 #5 C3 #6 C4 39 63 37 37 0 179.783 0.000 0.000 7.000 0.000 N1 C2 #5 C3 #6 H1 39 63 37 5 0 -0.184 0.000 0.000 7.000 0.000 N1 C7 #11 C8 #13 C9 39 3 3 64 1 83.446 0.592 0.000 0.600 0.000 N1 C7 #11 C8 #13 N6 39 3 3 9 1 -97.900 0.589 0.000 0.600 0.000 N2 N1 #1 C2 #5 C1 65 39 63 64 0 -0.769 0.001 0.000 4.000 0.000 N2 N1 #1 C2 #5 C3 65 39 63 37 0 179.464 0.000 0.000 4.000 0.000 N2 N1 #1 C7 #11 O2 65 39 3 7 1 -178.056 0.006 0.000 5.500 0.000 N2 N1 #1 C7 #11 C8 65 39 3 3 1 2.684 0.012 0.000 5.500 0.000 N2 N3 #3 C1 #4 C2 65 82 64 63 0 0.356 0.000 0.000 6.000 0.000 N2 N3 #3 C1 #4 C6 65 82 64 37 0 -179.553 0.000 0.000 6.000 0.000 N3 N2 #2 N1 #1 C2 82 65 39 63 0 0.981 0.001 0.000 4.000 0.000 N3 N2 #2 N1 #1 C7 82 65 39 3 0 -179.653 0.000 0.000 4.000 0.000 N3 C1 #4 C2 #5 C3 82 64 63 37 0 -179.939 0.000 0.000 7.000 0.000 N3 C1 #4 C6 #9 C5 82 64 37 37 0 179.886 0.000 0.000 7.000 0.000 N3 C1 #4 C6 #9 H4 82 64 37 5 0 -0.095 0.000 0.000 7.000 0.000 C1 C2 #5 N1 #1 C7 64 63 39 3 0 179.914 0.000 0.000 4.000 0.000 C1 C2 #5 C3 #6 C4 64 63 37 37 0 0.046 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 H1 64 63 37 5 0 -179.920 0.000 0.000 7.000 0.000 C1 C6 #9 C5 #8 C4 64 37 37 37 0 0.014 0.000 0.000 7.000 0.000 C1 C6 #9 C5 #8 H3 64 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C2 N1 #1 C7 #11 O2 63 39 3 7 1 1.194 0.002 0.000 5.500 0.000 C2 N1 #1 C7 #11 C8 63 39 3 3 1 -178.066 0.006 0.000 5.500 0.000 C2 C1 #4 N3 #3 O1 63 64 82 32 0 179.614 0.000 0.000 6.000 0.000 C2 C1 #4 C6 #9 C5 63 64 37 37 0 -0.010 0.000 0.000 7.000 0.000 C2 C1 #4 C6 #9 H4 63 64 37 5 0 -179.991 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 C5 63 37 37 37 0 -0.043 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 H2 63 37 37 5 0 179.992 0.000 0.000 7.000 0.000 C3 C2 #5 N1 #1 C7 37 63 39 3 0 0.148 0.000 0.000 4.000 0.000 C3 C2 #5 C1 #4 C6 37 63 64 37 0 -0.021 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.013 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H3 37 37 37 5 0 -179.977 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 H4 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 H1 37 37 37 5 0 179.925 0.000 0.000 7.000 0.000 C6 C1 #4 N3 #3 O1 37 64 82 32 0 -0.295 0.000 0.000 6.000 0.000 C6 C5 #8 C4 #7 H2 37 37 37 5 0 179.978 0.000 0.000 7.000 0.000 C7 C8 #13 C9 #14 C10 3 3 64 63 1 -178.749 0.001 0.000 2.500 0.000 C7 C8 #13 C9 #14 N4 3 3 64 66 1 0.890 0.001 0.000 2.500 0.000 C7 C8 #13 N6 #20 O3 3 3 9 6 0 1.595 0.012 0.000 16.000 0.000 O2 C7 #11 C8 #13 C9 7 3 3 64 1 -95.800 0.594 0.000 0.600 0.000 O2 C7 #11 C8 #13 N6 7 3 3 9 1 82.854 0.591 0.000 0.600 0.000 C8 C9 #14 C10 #15 S1 3 64 63 44 0 179.516 0.000 0.000 7.000 0.000 C8 C9 #14 C10 #15 H5 3 64 63 5 0 -0.106 0.000 0.000 7.000 0.000 C8 C9 #14 N4 #18 C11 3 64 66 63 0 -179.119 0.002 0.000 7.000 0.000 C8 N6 #20 O3 #21 C12 3 9 6 1 0 179.889 0.000 0.000 3.600 0.000 C9 C8 #13 N6 #20 O3 64 3 9 6 0 -179.751 0.000 0.000 16.000 0.000 C9 C10 #15 S1 #16 C11 64 63 44 63 0 -0.218 0.000 0.000 7.000 0.000 C9 N4 #18 C11 #17 S1 64 66 63 44 0 -0.738 0.001 0.000 7.000 0.000 C9 N4 #18 C11 #17 N5 64 66 63 40 0 -179.821 0.000 0.000 7.000 0.000 C10 C9 #14 C8 #13 N6 63 64 3 9 1 2.544 0.005 0.000 2.500 0.000 C10 C9 #14 N4 #18 C11 63 64 66 63 0 0.558 0.001 0.000 7.000 0.000 C10 S1 #16 C11 #17 N4 63 44 63 66 0 0.572 0.001 0.000 7.000 0.000 C10 S1 #16 C11 #17 N5 63 44 63 40 0 179.670 0.000 0.000 7.000 0.000 S1 C10 #15 C9 #14 N4 44 63 64 66 0 -0.142 0.000 0.000 7.000 0.000 S1 C11 #17 N5 #19 H6 44 63 40 28 0 -21.961 0.504 0.000 3.600 0.000 S1 C11 #17 N5 #19 H7 44 63 40 28 0 -160.509 0.401 0.000 3.600 0.000 C11 S1 #16 C10 #15 H5 63 44 63 5 0 179.435 0.001 0.000 7.000 0.000 N4 C9 #14 C8 #13 N6 66 64 3 9 1 -177.818 0.004 0.000 2.500 0.000 N4 C9 #14 C10 #15 H5 66 64 63 5 0 -179.764 0.000 0.000 7.000 0.000 N4 C11 #17 N5 #19 H6 66 63 40 28 0 157.068 0.547 0.000 3.600 0.000 N4 C11 #17 N5 #19 H7 66 63 40 28 0 18.520 0.363 0.000 3.600 0.000 N6 O3 #21 C12 #22 H8 9 6 1 5 0 -60.967 0.000 0.000 0.000 0.200 N6 O3 #21 C12 #22 H9 9 6 1 5 0 179.989 0.000 0.000 0.000 0.200 N6 O3 #21 C12 #22 H10 9 6 1 5 0 60.928 0.000 0.000 0.000 0.200 H1 C3 #6 C4 #7 H2 5 37 37 5 0 -0.040 0.000 0.000 7.000 0.000 H2 C4 #7 C5 #8 H3 5 37 37 5 0 -0.012 0.000 0.000 7.000 0.000 H3 C5 #8 C6 #9 H4 5 37 37 5 0 -0.015 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.2410 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 49.873 23.297 55.313 -32.016 22.346 4.230 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #6 N2 #2 3.630 -0.010 0.269 -0.279 8.060 4.055 0.068 C3 #6 N3 #3 3.526 0.032 0.356 -0.323 -11.397 4.035 0.067 C4 #7 N1 #1 3.739 -0.034 0.215 -0.249 -5.527 4.095 0.069 C4 #7 N2 #2 4.568 -0.048 0.014 -0.062 8.565 4.055 0.068 C4 #7 N3 #3 4.081 -0.067 0.058 -0.125 -13.156 4.035 0.067 C4 #7 C1 #4 2.752 4.581 6.621 -2.040 1.093 4.193 0.068 C5 #8 N1 #1 4.113 -0.069 0.065 -0.134 -6.707 4.095 0.069 C5 #8 N2 #2 4.550 -0.049 0.015 -0.064 8.597 4.055 0.068 C5 #8 N3 #3 3.695 -0.036 0.202 -0.239 -10.882 4.035 0.067 C5 #8 C2 #5 2.772 4.288 6.239 -1.952 2.007 4.193 0.068 C6 #9 N1 #1 3.532 0.065 0.426 -0.361 -5.847 4.095 0.069 C6 #9 N2 #2 3.576 0.014 0.322 -0.308 8.180 4.055 0.068 C6 #9 C3 #6 2.854 3.217 4.839 -1.622 1.930 4.193 0.068 O1 #10 N1 #1 3.332 0.040 0.386 -0.346 -26.135 3.823 0.071 O1 #10 C2 #5 3.415 0.058 0.392 -0.334 6.897 3.955 0.064 O1 #10 C5 #8 4.372 -0.049 0.017 -0.067 7.131 3.955 0.064 O1 #10 C6 #9 3.004 0.845 1.609 -0.764 7.742 3.955 0.064 C7 #11 N3 #3 3.457 0.013 0.325 -0.312 44.863 3.915 0.069 C7 #11 C1 #4 3.555 0.047 0.383 -0.336 -3.280 4.095 0.067 C7 #11 C3 #6 3.208 0.559 1.211 -0.652 -6.638 4.095 0.067 C7 #11 C4 #7 4.576 -0.049 0.016 -0.065 -6.235 4.095 0.067 O2 #12 N2 #2 3.522 -0.061 0.138 -0.199 31.553 3.717 0.070 O2 #12 C1 #4 4.198 -0.052 0.025 -0.077 3.654 3.916 0.061 O2 #12 C2 #5 2.900 1.115 1.965 -0.850 7.295 3.916 0.061 O2 #12 C3 #6 3.064 0.520 1.118 -0.598 9.118 3.916 0.061 O2 #12 C4 #7 4.458 -0.041 0.011 -0.052 6.298 3.916 0.061 C8 #13 N2 #2 2.706 3.002 4.572 -1.570 -38.462 3.938 0.070 C8 #13 N3 #3 3.998 -0.068 0.053 -0.121 47.969 3.915 0.069 C8 #13 C1 #4 4.534 -0.051 0.018 -0.069 -3.184 4.095 0.067 C8 #13 C2 #5 3.757 -0.038 0.197 -0.235 -5.315 4.095 0.067 C8 #13 C3 #6 4.670 -0.044 0.012 -0.056 -5.657 4.095 0.067 C9 #14 N1 #1 3.237 0.500 1.133 -0.633 5.997 4.095 0.069 C9 #14 N2 #2 3.265 0.361 0.916 -0.555 -11.232 4.055 0.068 C9 #14 N3 #3 4.485 -0.050 0.017 -0.067 11.279 4.035 0.067 C9 #14 C2 #5 4.517 -0.057 0.026 -0.083 -1.556 4.193 0.068 C9 #14 O2 #12 3.357 0.072 0.404 -0.332 -5.884 3.916 0.061 C10 #15 N1 #1 4.500 -0.054 0.020 -0.074 -4.500 4.095 0.069 C10 #15 N2 #2 4.266 -0.062 0.035 -0.097 6.720 4.055 0.068 C10 #15 C7 #11 3.855 -0.055 0.143 -0.199 -4.062 4.095 0.067 S1 #16 C7 #11 5.043 -0.066 0.012 -0.077 -3.020 4.198 0.129 S1 #16 C8 #13 3.967 -0.110 0.265 -0.375 -2.659 4.198 0.129 C11 #17 N1 #1 4.579 -0.050 0.016 -0.066 18.582 4.095 0.069 C11 #17 N2 #2 4.545 -0.049 0.015 -0.064 -26.513 4.055 0.068 C11 #17 C7 #11 4.186 -0.065 0.050 -0.116 20.973 4.095 0.067 C11 #17 C8 #13 3.585 0.028 0.346 -0.318 16.968 4.095 0.067 N4 #18 N1 #1 3.351 0.026 0.352 -0.326 -30.942 3.823 0.069 N4 #18 N2 #2 3.521 -0.054 0.164 -0.219 41.737 3.767 0.070 N4 #18 C2 #5 4.367 -0.048 0.017 -0.066 6.442 3.955 0.063 N4 #18 C7 #11 2.885 0.955 1.780 -0.825 -27.773 3.823 0.067 N4 #18 O2 #12 3.511 -0.073 0.088 -0.161 30.048 3.559 0.074 N5 #19 C9 #14 3.506 0.057 0.407 -0.350 -8.742 4.055 0.068 N5 #19 C10 #15 3.736 -0.042 0.190 -0.232 6.397 4.055 0.068 N6 #20 N1 #1 3.292 0.129 0.553 -0.424 -21.434 3.892 0.071 N6 #20 N2 #2 3.378 0.021 0.353 -0.332 39.461 3.841 0.072 N6 #20 C2 #5 4.598 -0.043 0.011 -0.054 5.556 4.015 0.066 N6 #20 O2 #12 3.213 0.022 0.354 -0.332 22.319 3.655 0.072 N6 #20 C10 #15 2.884 1.758 2.885 -1.126 4.790 4.015 0.066 N6 #20 S1 #16 4.559 -0.097 0.034 -0.131 2.957 4.127 0.126 N6 #20 C11 #17 4.595 -0.043 0.011 -0.055 -16.949 4.015 0.066 N6 #20 N4 #18 3.643 -0.071 0.090 -0.161 19.556 3.709 0.071 O3 #21 N1 #1 3.319 0.034 0.370 -0.335 -11.991 3.799 0.070 O3 #21 N2 #2 3.610 -0.068 0.112 -0.180 15.631 3.742 0.071 O3 #21 C2 #5 4.391 -0.046 0.015 -0.061 2.460 3.936 0.063 O3 #21 C7 #11 2.619 2.790 4.269 -1.479 -11.723 3.799 0.067 O3 #21 O2 #12 3.123 0.008 0.343 -0.336 12.944 3.526 0.076 O3 #21 C9 #14 3.605 -0.034 0.189 -0.222 -2.088 3.936 0.063 O3 #21 C10 #15 4.279 -0.051 0.021 -0.072 1.831 3.936 0.063 C12 #22 C7 #11 4.041 -0.066 0.052 -0.119 13.159 3.961 0.068 C12 #22 C8 #13 3.463 0.032 0.357 -0.325 10.640 3.961 0.068 C12 #22 C9 #14 4.671 -0.043 0.011 -0.054 2.781 4.075 0.067 H1 #23 N1 #1 2.938 0.139 0.365 -0.225 7.009 3.633 0.028 H1 #23 C1 #4 3.416 -0.007 0.091 -0.097 -0.884 3.793 0.025 H1 #23 C5 #8 3.429 -0.008 0.086 -0.095 -1.611 3.793 0.025 H1 #23 C6 #9 3.941 -0.023 0.015 -0.038 -1.872 3.793 0.025 H1 #23 C7 #11 3.100 0.038 0.192 -0.154 9.156 3.633 0.027 H1 #23 O2 #12 2.546 0.348 0.722 -0.373 -10.936 3.280 0.036 H2 #24 C1 #4 3.842 -0.024 0.021 -0.045 -1.050 3.793 0.025 H2 #24 C2 #5 3.382 -0.001 0.102 -0.104 -1.650 3.793 0.025 H2 #24 C6 #9 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H2 #24 H1 #23 2.489 0.050 0.186 -0.136 2.207 2.970 0.022 H3 #25 C1 #4 3.378 -0.001 0.104 -0.105 -0.894 3.793 0.025 H3 #25 C2 #5 3.860 -0.024 0.020 -0.044 -1.931 3.793 0.025 H3 #25 C3 #6 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H3 #25 H2 #24 2.468 0.061 0.204 -0.144 2.225 2.970 0.022 H4 #26 N3 #3 2.859 0.142 0.380 -0.238 14.011 3.526 0.030 H4 #26 C2 #5 3.423 -0.007 0.088 -0.096 -1.631 3.793 0.025 H4 #26 C3 #6 3.940 -0.023 0.015 -0.038 -1.872 3.793 0.025 H4 #26 C4 #7 3.425 -0.008 0.088 -0.096 -1.612 3.793 0.025 H4 #26 O1 #10 2.889 0.040 0.227 -0.187 -10.729 3.368 0.034 H4 #26 H3 #25 2.499 0.045 0.177 -0.132 2.198 2.970 0.022 H5 #27 C8 #13 2.917 0.153 0.381 -0.228 6.748 3.633 0.027 H5 #27 C11 #17 3.479 -0.014 0.073 -0.086 4.892 3.793 0.025 H5 #27 N4 #18 3.375 -0.034 0.033 -0.066 -6.166 3.368 0.034 H5 #27 N6 #20 2.777 0.202 0.476 -0.274 -9.039 3.489 0.031 H6 #28 S1 #16 2.795 -0.030 0.030 -0.060 -2.801 2.793 0.030 H7 #29 N4 #18 2.521 -0.018 0.016 -0.034 -21.906 2.494 0.018 H8 #30 C8 #13 3.768 -0.026 0.017 -0.043 0.000 3.633 0.027 H8 #30 N6 #20 2.559 0.645 1.108 -0.463 0.000 3.489 0.031 H9 #31 N6 #20 3.242 -0.022 0.078 -0.101 0.000 3.489 0.031 H10 #32 C8 #13 3.769 -0.026 0.017 -0.043 0.000 3.633 0.027 H10 #32 N6 #20 2.559 0.645 1.109 -0.464 0.000 3.489 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,6-BIS(TRICHLOROMETHYL)-4-DICHLOROMETHYLENE-1-OXA-3,5-DITH 981051414 New Structure Name/Conformational Index: FUPTOZ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 3 PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR S1 #2 S S2 #3 S C1 #4 C=C C2 #5 C=C CL1 #6 CL CL2 #7 CL C3 #8 CR H1 #9 HC C4 #10 CR CL3 #11 CL CL4 #12 CL CL5 #13 CL C5 #14 CR H2 #15 HC C6 #16 CR CL6 #17 CL CL7 #18 CL CL8 #19 CL OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 S1 #2 15 S2 #3 15 C1 #4 2 C2 #5 2 CL1 #6 12 CL2 #7 12 C3 #8 1 H1 #9 5 C4 #10 1 CL3 #11 12 CL4 #12 12 CL5 #13 12 C5 #14 1 H2 #15 5 C6 #16 1 CL6 #17 12 CL7 #18 12 CL8 #19 12 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 S1 #2 0.000 S2 #3 0.000 C1 #4 0.000 C2 #5 0.000 CL1 #6 0.000 CL2 #7 0.000 C3 #8 0.000 H1 #9 0.000 C4 #10 0.000 CL3 #11 0.000 CL4 #12 0.000 CL5 #13 0.000 C5 #14 0.000 H2 #15 0.000 C6 #16 0.000 CL6 #17 0.000 CL7 #18 0.000 CL8 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.560 S1 #2 -0.331 S2 #3 -0.331 C1 #4 0.202 C2 #5 0.280 CL1 #6 -0.140 CL2 #7 -0.140 C3 #8 0.510 H1 #9 0.000 C4 #10 0.870 CL3 #11 -0.290 CL4 #12 -0.290 CL5 #13 -0.290 C5 #14 0.510 H2 #15 0.000 C6 #16 0.870 CL6 #17 -0.290 CL7 #18 -0.290 CL8 #19 -0.290 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 111.63853 Bond Stretching 5.37132 Angle Bending 9.32579 Out-of-Plane Bending 0.00000 Stretch-Bend -0.15694 Bond Torsion Rotatable Bonds 0.31382 Ring Bonds 3.43074 Total Torsion 3.74456 Nonbonded vdW Repulsion 57.73283 vdW Attraction -35.55442 Net vdW 22.17841 Electrostatic 71.17538 RMS gradient = 1.81E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C3 #8 6 1 0 1.441 1.418 0.023 0.186 5.047 O1 #1 C5 #14 6 1 0 1.441 1.418 0.023 0.186 5.047 S1 #2 C1 #4 15 2 0 1.759 1.720 0.039 0.393 3.896 S1 #2 C5 #14 15 1 0 1.840 1.805 0.035 0.234 2.893 S2 #3 C1 #4 15 2 0 1.759 1.720 0.039 0.393 3.896 S2 #3 C3 #8 15 1 0 1.840 1.805 0.035 0.235 2.893 C1 #4 C2 #5 2 2 0 1.355 1.333 0.022 0.309 9.505 C2 #5 CL1 #6 2 12 0 1.744 1.720 0.024 0.133 3.390 C2 #5 CL2 #7 2 12 0 1.744 1.720 0.024 0.134 3.390 C3 #8 H1 #9 1 5 0 1.098 1.093 0.005 0.010 4.766 C3 #8 C4 #10 1 1 0 1.571 1.508 0.063 1.060 4.258 C4 #10 CL3 #11 1 12 0 1.807 1.773 0.034 0.236 2.974 C4 #10 CL4 #12 1 12 0 1.798 1.773 0.025 0.125 2.974 C4 #10 CL5 #13 1 12 0 1.800 1.773 0.027 0.153 2.974 C5 #14 H2 #15 1 5 0 1.098 1.093 0.005 0.009 4.766 C5 #14 C6 #16 1 1 0 1.571 1.508 0.063 1.061 4.258 C6 #16 CL6 #17 1 12 0 1.807 1.773 0.034 0.237 2.974 C6 #16 CL7 #18 1 12 0 1.798 1.773 0.025 0.124 2.974 C6 #16 CL8 #19 1 12 0 1.801 1.773 0.028 0.154 2.974 TOTAL BOND STRAIN ENERGY = 5.3713 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 O1 #1 C5 1 6 1 0 118.228 106.926 11.302 3.088 1.197 C1 S1 #2 C5 2 15 1 0 99.897 97.853 2.044 0.119 1.321 C1 S2 #3 C3 2 15 1 0 99.896 97.853 2.043 0.119 1.321 S1 C1 #4 S2 15 2 15 0 117.593 123.027 -5.434 0.669 0.996 S1 C1 #4 C2 15 2 2 0 121.204 121.553 -0.349 0.002 0.931 S2 C1 #4 C2 15 2 2 0 121.203 121.553 -0.350 0.003 0.931 C1 C2 #5 CL1 2 2 12 0 123.282 120.132 3.150 0.198 0.931 C1 C2 #5 CL2 2 2 12 0 123.279 120.132 3.147 0.198 0.931 CL1 C2 #5 CL2 12 2 12 0 113.439 119.105 -5.666 0.740 1.012 O1 C3 #8 S2 6 1 15 0 112.720 112.012 0.708 0.014 1.273 O1 C3 #8 H1 6 1 5 0 106.944 108.577 -1.633 0.046 0.781 O1 C3 #8 C4 6 1 1 0 109.832 108.133 1.699 0.062 0.992 S2 C3 #8 H1 15 1 5 0 107.071 109.609 -2.538 0.083 0.576 S2 C3 #8 C4 15 1 1 0 113.441 107.397 6.044 0.570 0.743 H1 C3 #8 C4 5 1 1 0 106.384 110.549 -4.165 0.249 0.636 C3 C4 #10 CL3 1 1 12 0 109.837 108.679 1.158 0.031 1.056 C3 C4 #10 CL4 1 1 12 0 111.863 108.679 3.184 0.229 1.056 C3 C4 #10 CL5 1 1 12 0 111.777 108.679 3.098 0.217 1.056 CL3 C4 #10 CL4 12 1 12 0 107.596 110.422 -2.826 0.196 1.096 CL3 C4 #10 CL5 12 1 12 0 106.729 110.422 -3.693 0.336 1.096 CL4 C4 #10 CL5 12 1 12 0 108.823 110.422 -1.599 0.062 1.096 O1 C5 #14 S1 6 1 15 0 112.718 112.012 0.706 0.014 1.273 O1 C5 #14 H2 6 1 5 0 106.950 108.577 -1.627 0.046 0.781 O1 C5 #14 C6 6 1 1 0 109.828 108.133 1.695 0.062 0.992 S1 C5 #14 H2 15 1 5 0 107.071 109.609 -2.538 0.083 0.576 S1 C5 #14 C6 15 1 1 0 113.441 107.397 6.044 0.570 0.743 H2 C5 #14 C6 5 1 1 0 106.383 110.549 -4.166 0.249 0.636 C5 C6 #16 CL6 1 1 12 0 109.837 108.679 1.158 0.031 1.056 C5 C6 #16 CL7 1 1 12 0 111.867 108.679 3.188 0.230 1.056 C5 C6 #16 CL8 1 1 12 0 111.774 108.679 3.095 0.217 1.056 CL6 C6 #16 CL7 12 1 12 0 107.597 110.422 -2.825 0.196 1.096 CL6 C6 #16 CL8 12 1 12 0 106.731 110.422 -3.691 0.336 1.096 CL7 C6 #16 CL8 12 1 12 0 108.819 110.422 -1.603 0.062 1.096 TOTAL ANGLE STRAIN ENERGY = 9.3258 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 O1 #1 C5 1 6 1 0 118.228 11.302 0.023 0.203 0.309 C5 O1 #1 C3 1 6 1 0 118.228 11.302 0.023 0.203 0.309 C1 S1 #2 C5 2 15 1 0 99.897 2.044 0.039 0.060 0.300 C5 S1 #2 C1 1 15 2 0 99.897 2.044 0.035 0.053 0.300 C1 S2 #3 C3 2 15 1 0 99.896 2.043 0.039 0.060 0.300 C3 S2 #3 C1 1 15 2 0 99.896 2.043 0.035 0.054 0.300 S1 C1 #4 S2 15 2 15 0 117.593 -5.434 0.039 -0.266 0.500 S2 C1 #4 S1 15 2 15 0 117.593 -5.434 0.039 -0.265 0.500 S1 C1 #4 C2 15 2 2 0 121.204 -0.349 0.039 -0.017 0.500 C2 C1 #4 S1 2 2 15 0 121.204 -0.349 0.022 -0.006 0.300 S2 C1 #4 C2 15 2 2 0 121.203 -0.350 0.039 -0.017 0.500 C2 C1 #4 S2 2 2 15 0 121.203 -0.350 0.022 -0.006 0.300 C1 C2 #5 CL1 2 2 12 0 123.282 3.150 0.022 0.052 0.300 CL1 C2 #5 C1 12 2 2 0 123.282 3.150 0.024 0.095 0.500 C1 C2 #5 CL2 2 2 12 0 123.279 3.147 0.022 0.051 0.300 CL2 C2 #5 C1 12 2 2 0 123.279 3.147 0.024 0.095 0.500 CL1 C2 #5 CL2 12 2 12 0 113.439 -5.666 0.024 -0.170 0.500 CL2 C2 #5 CL1 12 2 12 0 113.439 -5.666 0.024 -0.171 0.500 O1 C3 #8 S2 6 1 15 0 112.720 0.708 0.023 0.012 0.300 S2 C3 #8 O1 15 1 6 0 112.720 0.708 0.035 0.031 0.500 O1 C3 #8 H1 6 1 5 0 106.944 -1.633 0.023 -0.041 0.436 H1 C3 #8 O1 5 1 6 0 106.944 -1.633 0.005 0.000 0.013 O1 C3 #8 C4 6 1 1 0 109.832 1.699 0.023 0.041 0.417 C4 C3 #8 O1 1 1 6 0 109.832 1.699 0.063 0.046 0.173 S2 C3 #8 H1 15 1 5 0 107.071 -2.538 0.035 -0.057 0.255 H1 C3 #8 S2 5 1 15 0 107.071 -2.538 0.005 -0.001 0.018 S2 C3 #8 C4 15 1 1 0 113.441 6.044 0.035 0.115 0.217 C4 C3 #8 S2 1 1 15 0 113.441 6.044 0.063 0.132 0.139 H1 C3 #8 C4 5 1 1 0 106.384 -4.165 0.005 -0.004 0.070 C4 C3 #8 H1 1 1 5 0 106.384 -4.165 0.063 -0.149 0.227 C3 C4 #10 CL3 1 1 12 0 109.837 1.158 0.063 0.032 0.176 CL3 C4 #10 C3 12 1 1 0 109.837 1.158 0.034 0.039 0.386 C3 C4 #10 CL4 1 1 12 0 111.863 3.184 0.063 0.088 0.176 CL4 C4 #10 C3 12 1 1 0 111.863 3.184 0.025 0.076 0.386 C3 C4 #10 CL5 1 1 12 0 111.777 3.098 0.063 0.086 0.176 CL5 C4 #10 C3 12 1 1 0 111.777 3.098 0.027 0.083 0.386 CL3 C4 #10 CL4 12 1 12 0 107.596 -2.826 0.034 -0.124 0.508 CL4 C4 #10 CL3 12 1 12 0 107.596 -2.826 0.025 -0.089 0.508 CL3 C4 #10 CL5 12 1 12 0 106.729 -3.693 0.034 -0.162 0.508 CL5 C4 #10 CL3 12 1 12 0 106.729 -3.693 0.027 -0.130 0.508 CL4 C4 #10 CL5 12 1 12 0 108.823 -1.599 0.025 -0.051 0.508 CL5 C4 #10 CL4 12 1 12 0 108.823 -1.599 0.027 -0.056 0.508 O1 C5 #14 S1 6 1 15 0 112.718 0.706 0.023 0.012 0.300 S1 C5 #14 O1 15 1 6 0 112.718 0.706 0.035 0.031 0.500 O1 C5 #14 H2 6 1 5 0 106.950 -1.627 0.023 -0.041 0.436 H2 C5 #14 O1 5 1 6 0 106.950 -1.627 0.005 0.000 0.013 O1 C5 #14 C6 6 1 1 0 109.828 1.695 0.023 0.041 0.417 C6 C5 #14 O1 1 1 6 0 109.828 1.695 0.063 0.046 0.173 S1 C5 #14 H2 15 1 5 0 107.071 -2.538 0.035 -0.056 0.255 H2 C5 #14 S1 5 1 15 0 107.071 -2.538 0.005 -0.001 0.018 S1 C5 #14 C6 15 1 1 0 113.441 6.044 0.035 0.114 0.217 C6 C5 #14 S1 1 1 15 0 113.441 6.044 0.063 0.132 0.139 H2 C5 #14 C6 5 1 1 0 106.383 -4.166 0.005 -0.004 0.070 C6 C5 #14 H2 1 1 5 0 106.383 -4.166 0.063 -0.149 0.227 C5 C6 #16 CL6 1 1 12 0 109.837 1.158 0.063 0.032 0.176 CL6 C6 #16 C5 12 1 1 0 109.837 1.158 0.034 0.039 0.386 C5 C6 #16 CL7 1 1 12 0 111.867 3.188 0.063 0.088 0.176 CL7 C6 #16 C5 12 1 1 0 111.867 3.188 0.025 0.076 0.386 C5 C6 #16 CL8 1 1 12 0 111.774 3.095 0.063 0.086 0.176 CL8 C6 #16 C5 12 1 1 0 111.774 3.095 0.028 0.083 0.386 CL6 C6 #16 CL7 12 1 12 0 107.597 -2.825 0.034 -0.124 0.508 CL7 C6 #16 CL6 12 1 12 0 107.597 -2.825 0.025 -0.089 0.508 CL6 C6 #16 CL8 12 1 12 0 106.731 -3.691 0.034 -0.162 0.508 CL8 C6 #16 CL6 12 1 12 0 106.731 -3.691 0.028 -0.130 0.508 CL7 C6 #16 CL8 12 1 12 0 108.819 -1.603 0.025 -0.051 0.508 CL8 C6 #16 CL7 12 1 12 0 108.819 -1.603 0.028 -0.056 0.508 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1569 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 S2 C2 #5 15 2 15 2 0.000 0.000 0.020 S1 C1 C2 S2 #3 15 2 2 15 0.000 0.000 0.020 S2 C1 C2 S1 #2 15 2 2 15 0.000 0.000 0.020 C1 C2 CL1 CL2 #7 2 2 12 12 0.000 0.000 0.020 C1 C2 CL2 CL1 #6 2 2 12 12 0.000 0.000 0.020 CL1 C2 CL2 C1 #4 12 2 12 2 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C3 #8 S2 #3 C1 6 1 15 2 0 66.982 0.013 0.000 0.000 0.400 O1 C3 #8 C4 #10 CL3 6 1 1 12 0 -56.171 0.003 0.000 0.000 0.300 O1 C3 #8 C4 #10 CL4 6 1 1 12 0 63.237 0.002 0.000 0.000 0.300 O1 C3 #8 C4 #10 CL5 6 1 1 12 0 -174.442 0.006 0.000 0.000 0.300 O1 C5 #14 S1 #2 C1 6 1 15 2 0 66.987 0.013 0.000 0.000 0.400 O1 C5 #14 C6 #16 CL6 6 1 1 12 0 -56.176 0.003 0.000 0.000 0.300 O1 C5 #14 C6 #16 CL7 6 1 1 12 0 63.236 0.002 0.000 0.000 0.300 O1 C5 #14 C6 #16 CL8 6 1 1 12 0 -174.448 0.006 0.000 0.000 0.300 S1 C1 #4 S2 #3 C3 15 2 15 1 0 -26.537 0.284 0.000 1.423 0.000 S1 C1 #4 C2 #5 CL1 15 2 2 12 0 -0.162 0.000 0.000 12.000 0.000 S1 C1 #4 C2 #5 CL2 15 2 2 12 0 179.836 0.000 0.000 12.000 0.000 S1 C5 #14 O1 #1 C3 15 1 6 1 0 -35.484 0.072 0.000 0.000 0.200 S1 C5 #14 C6 #16 CL6 15 1 1 12 0 176.681 0.002 0.000 0.000 0.300 S1 C5 #14 C6 #16 CL7 15 1 1 12 0 -63.907 0.003 0.000 0.000 0.300 S1 C5 #14 C6 #16 CL8 15 1 1 12 0 58.409 0.001 0.000 0.000 0.300 S2 C1 #4 S1 #2 C5 15 2 15 1 0 -26.538 0.284 0.000 1.423 0.000 S2 C1 #4 C2 #5 CL1 15 2 2 12 0 179.839 0.000 0.000 12.000 0.000 S2 C1 #4 C2 #5 CL2 15 2 2 12 0 -0.164 0.000 0.000 12.000 0.000 S2 C3 #8 O1 #1 C5 15 1 6 1 0 -35.476 0.072 0.000 0.000 0.200 S2 C3 #8 C4 #10 CL3 15 1 1 12 0 176.681 0.002 0.000 0.000 0.300 S2 C3 #8 C4 #10 CL4 15 1 1 12 0 -63.911 0.003 0.000 0.000 0.300 S2 C3 #8 C4 #10 CL5 15 1 1 12 0 58.409 0.001 0.000 0.000 0.300 C1 S1 #2 C5 #14 H2 2 15 1 5 0 -50.348 0.025 0.000 0.000 0.400 C1 S1 #2 C5 #14 C6 2 15 1 1 0 -167.397 0.042 0.000 0.000 0.400 C1 S2 #3 C3 #8 H1 2 15 1 5 0 -50.347 0.025 0.000 0.000 0.400 C1 S2 #3 C3 #8 C4 2 15 1 1 0 -167.397 0.042 0.000 0.000 0.400 C2 C1 #4 S1 #2 C5 2 2 15 1 0 153.463 0.284 0.000 1.423 0.000 C2 C1 #4 S2 #3 C3 2 2 15 1 0 153.462 0.284 0.000 1.423 0.000 C3 O1 #1 C5 #14 H2 1 6 1 5 0 81.923 0.806 0.571 0.319 0.570 C3 O1 #1 C5 #14 C6 1 6 1 1 0 -163.031 0.189 -0.681 0.755 0.755 H1 C3 #8 O1 #1 C5 5 1 6 1 0 81.929 0.806 0.571 0.319 0.570 H1 C3 #8 C4 #10 CL3 5 1 1 12 0 59.230 0.068 0.678 -0.602 0.398 H1 C3 #8 C4 #10 CL4 5 1 1 12 0 178.638 0.000 0.678 -0.602 0.398 H1 C3 #8 C4 #10 CL5 5 1 1 12 0 -59.041 0.071 0.678 -0.602 0.398 C4 C3 #8 O1 #1 C5 1 1 6 1 0 -163.026 0.189 -0.681 0.755 0.755 H2 C5 #14 C6 #16 CL6 5 1 1 12 0 59.230 0.068 0.678 -0.602 0.398 H2 C5 #14 C6 #16 CL7 5 1 1 12 0 178.642 0.000 0.678 -0.602 0.398 H2 C5 #14 C6 #16 CL8 5 1 1 12 0 -59.041 0.071 0.678 -0.602 0.398 TOTAL TORSION STRAIN ENERGY = 3.7446 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 93.668 22.178 57.733 -35.554 71.175 0.314 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 O1 #1 3.202 0.275 0.754 -0.479 -8.664 3.936 0.063 CL1 #6 S1 #2 3.223 3.458 6.603 -3.145 3.526 4.240 0.266 CL1 #6 S2 #3 4.378 -0.255 0.177 -0.432 2.607 4.240 0.266 CL2 #7 S1 #2 4.378 -0.255 0.177 -0.432 2.607 4.240 0.266 CL2 #7 S2 #3 3.223 3.459 6.604 -3.145 3.526 4.240 0.266 C3 #8 S1 #2 3.002 3.405 5.584 -2.179 -13.777 4.180 0.128 C3 #8 C2 #5 4.012 -0.066 0.081 -0.147 8.755 4.075 0.067 C3 #8 CL2 #7 4.869 -0.066 0.011 -0.077 -4.820 4.017 0.136 H1 #9 S1 #2 2.865 0.986 1.672 -0.686 0.000 3.929 0.044 H1 #9 C1 #4 2.803 0.463 0.811 -0.348 0.000 3.793 0.025 H1 #9 C2 #5 3.946 -0.023 0.015 -0.038 0.000 3.793 0.025 C4 #10 S1 #2 4.567 -0.103 0.041 -0.143 -20.713 4.180 0.128 C4 #10 C1 #4 4.196 -0.064 0.046 -0.110 10.308 4.075 0.067 CL3 #11 O1 #1 3.051 0.986 2.212 -1.226 13.045 3.866 0.132 CL3 #11 S1 #2 5.356 -0.102 0.012 -0.114 5.896 4.240 0.266 CL3 #11 S2 #3 4.469 -0.242 0.135 -0.377 5.290 4.240 0.266 CL3 #11 H1 #9 2.896 0.471 0.998 -0.527 0.000 3.713 0.053 CL4 #12 O1 #1 3.167 0.504 1.466 -0.963 12.572 3.866 0.132 CL4 #12 S2 #3 3.462 1.085 3.070 -1.985 6.806 4.240 0.266 CL4 #12 C1 #4 5.039 -0.065 0.010 -0.075 -3.822 4.142 0.136 CL4 #12 H1 #9 3.730 -0.052 0.050 -0.102 0.000 3.713 0.053 CL5 #13 O1 #1 4.072 -0.120 0.067 -0.187 9.811 3.866 0.132 CL5 #13 S2 #3 3.393 1.577 3.839 -2.263 6.944 4.240 0.266 CL5 #13 C1 #4 4.777 -0.086 0.021 -0.107 -4.030 4.142 0.136 CL5 #13 H1 #9 2.930 0.391 0.879 -0.488 0.000 3.713 0.053 C5 #14 S2 #3 3.002 3.405 5.583 -2.178 -13.777 4.180 0.128 C5 #14 C2 #5 4.012 -0.066 0.081 -0.147 8.756 4.075 0.067 C5 #14 CL1 #6 4.869 -0.066 0.011 -0.077 -4.820 4.017 0.136 C5 #14 H1 #9 2.883 0.163 0.401 -0.237 0.000 3.599 0.028 C5 #14 C4 #10 3.799 -0.065 0.107 -0.171 28.707 3.938 0.068 C5 #14 CL3 #11 4.468 -0.101 0.034 -0.135 -10.871 4.017 0.136 C5 #14 CL4 #12 4.333 -0.115 0.051 -0.165 -11.204 4.017 0.136 H2 #15 S2 #3 2.865 0.986 1.672 -0.686 0.000 3.929 0.044 H2 #15 C1 #4 2.803 0.463 0.811 -0.348 0.000 3.793 0.025 H2 #15 C2 #5 3.946 -0.023 0.015 -0.038 0.000 3.793 0.025 H2 #15 C3 #8 2.883 0.163 0.401 -0.237 0.000 3.599 0.028 C6 #16 S2 #3 4.567 -0.103 0.041 -0.143 -20.713 4.180 0.128 C6 #16 C1 #4 4.196 -0.064 0.046 -0.110 10.308 4.075 0.067 C6 #16 C3 #8 3.799 -0.065 0.107 -0.171 28.707 3.938 0.068 CL6 #17 O1 #1 3.051 0.986 2.211 -1.226 13.045 3.866 0.132 CL6 #17 S1 #2 4.469 -0.242 0.135 -0.377 5.290 4.240 0.266 CL6 #17 S2 #3 5.356 -0.102 0.012 -0.114 5.896 4.240 0.266 CL6 #17 C3 #8 4.468 -0.101 0.034 -0.135 -10.871 4.017 0.136 CL6 #17 CL3 #11 5.144 -0.108 0.013 -0.122 5.377 4.089 0.276 CL6 #17 CL4 #12 4.997 -0.128 0.020 -0.148 5.533 4.089 0.276 CL6 #17 H2 #15 2.896 0.471 0.997 -0.527 0.000 3.713 0.053 CL7 #18 O1 #1 3.167 0.504 1.466 -0.962 12.572 3.866 0.132 CL7 #18 S1 #2 3.462 1.085 3.070 -1.985 6.806 4.240 0.266 CL7 #18 C1 #4 5.040 -0.065 0.010 -0.075 -3.822 4.142 0.136 CL7 #18 C3 #8 4.334 -0.114 0.051 -0.165 -11.204 4.017 0.136 CL7 #18 CL3 #11 4.997 -0.128 0.020 -0.147 5.533 4.089 0.276 CL7 #18 H2 #15 3.730 -0.052 0.050 -0.102 0.000 3.713 0.053 CL8 #19 O1 #1 4.072 -0.120 0.067 -0.187 9.811 3.866 0.132 CL8 #19 S1 #2 3.393 1.577 3.840 -2.263 6.944 4.240 0.266 CL8 #19 C1 #4 4.777 -0.086 0.021 -0.107 -4.030 4.142 0.136 CL8 #19 H2 #15 2.930 0.391 0.879 -0.488 0.000 3.713 0.053 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-HYDROXY-2,6,6-TRIMETHYL-ENDO-7-ACETOXYBICYCLO(3.2.0)HEPT- 981051414 New Structure Name/Conformational Index: FUPZEV RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 OC=O O3 #3 O=CO C1 #4 CR4R C2 #5 C=C C3 #6 C=C C4 #7 CR C5 #8 CR4R C6 #9 CR4R C7 #10 CR4R C8 #11 COO C9 #12 CR C10 #13 CR C11 #14 CR C12 #15 CR H1 #16 HOR H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC H16 #31 HC H17 #32 HC H18 #33 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 O3 #3 7 C1 #4 20 C2 #5 2 C3 #6 2 C4 #7 1 C5 #8 20 C6 #9 20 C7 #10 20 C8 #11 3 C9 #12 1 C10 #13 1 C11 #14 1 C12 #15 1 H1 #16 21 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 H16 #31 5 H17 #32 5 H18 #33 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.658 O2 #2 -0.408 O3 #3 -0.570 C1 #4 0.374 C2 #5 -0.254 C3 #6 -0.288 C4 #7 0.138 C5 #8 0.000 C6 #9 0.000 C7 #10 0.258 C8 #11 0.659 C9 #12 0.061 C10 #13 0.138 C11 #14 0.000 C12 #15 0.000 H1 #16 0.400 H2 #17 0.150 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 24.61973 Bond Stretching 2.92284 Angle Bending 9.29008 Out-of-Plane Bending 0.01762 Stretch-Bend -0.93347 Bond Torsion Rotatable Bonds -1.80609 Ring Bonds 4.56329 Total Torsion 2.75720 Nonbonded vdW Repulsion 45.59822 vdW Attraction -32.05890 Net vdW 13.53932 Electrostatic -2.97387 RMS gradient = 2.35E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #4 6 20 0 1.447 1.433 0.014 0.073 5.623 O1 #1 H1 #16 6 21 0 0.973 0.972 0.001 0.000 7.794 O2 #2 C7 #10 6 20 0 1.449 1.433 0.016 0.097 5.623 O2 #2 C8 #11 6 3 0 1.360 1.355 0.005 0.011 5.801 O3 #3 C8 #11 7 3 0 1.222 1.222 0.000 0.000 12.950 C1 #4 C2 #5 20 2 0 1.495 1.465 0.030 0.285 4.593 C1 #4 C5 #8 20 20 0 1.561 1.526 0.035 0.308 3.663 C1 #4 C7 #10 20 20 0 1.564 1.526 0.038 0.357 3.663 C2 #5 C3 #6 2 2 0 1.340 1.333 0.007 0.030 9.505 C2 #5 C10 #13 2 1 0 1.486 1.482 0.004 0.006 4.539 C3 #6 C4 #7 2 1 0 1.496 1.482 0.014 0.067 4.539 C3 #6 H2 #17 2 5 0 1.083 1.083 0.000 0.000 5.170 C4 #7 C5 #8 1 20 0 1.534 1.504 0.030 0.279 4.650 C4 #7 H3 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #7 H4 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #8 C6 #9 20 20 0 1.571 1.526 0.045 0.489 3.663 C5 #8 H5 #20 20 5 0 1.098 1.093 0.005 0.010 4.852 C6 #9 C7 #10 20 20 0 1.565 1.526 0.039 0.374 3.663 C6 #9 C11 #14 20 1 0 1.533 1.504 0.029 0.268 4.650 C6 #9 C12 #15 20 1 0 1.531 1.504 0.027 0.224 4.650 C7 #10 H6 #21 20 5 0 1.101 1.093 0.008 0.021 4.852 C8 #11 C9 #12 3 1 0 1.498 1.492 0.006 0.010 4.190 C9 #12 H7 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #12 H8 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #12 H9 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #13 H10 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #13 H11 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #13 H12 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #14 H13 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #14 H14 #29 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #14 H15 #30 1 5 0 1.096 1.093 0.003 0.002 4.766 C12 #15 H16 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C12 #15 H17 #32 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #15 H18 #33 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.9228 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 H1 20 6 21 0 104.428 104.587 -0.159 0.001 0.944 C7 O2 #2 C8 20 6 3 0 115.319 111.381 3.938 0.456 1.379 O1 C1 #4 C2 6 20 2 0 112.722 115.851 -3.129 0.250 1.139 O1 C1 #4 C5 6 20 20 0 114.514 116.117 -1.603 0.063 1.109 O1 C1 #4 C7 6 20 20 0 114.903 116.117 -1.214 0.036 1.109 C2 C1 #4 C5 2 20 20 0 104.860 114.138 -9.278 1.871 0.931 C2 C1 #4 C7 2 20 20 0 117.792 114.138 3.654 0.266 0.931 C5 C1 #4 C7 20 20 20 4 89.407 90.294 -0.887 0.020 1.149 C1 C2 #5 C3 20 2 2 0 110.483 117.784 -7.301 1.143 0.931 C1 C2 #5 C10 20 2 1 0 121.895 118.310 3.585 0.242 0.880 C3 C2 #5 C10 2 2 1 0 127.540 122.141 5.399 0.413 0.672 C2 C3 #6 C4 2 2 1 0 113.371 122.141 -8.770 1.202 0.672 C2 C3 #6 H2 2 2 5 0 124.291 121.004 3.287 0.124 0.535 C4 C3 #6 H2 1 2 5 0 122.339 120.108 2.231 0.048 0.446 C3 C4 #7 C5 2 1 20 0 104.166 107.448 -3.282 0.254 1.053 C3 C4 #7 H3 2 1 5 0 111.998 110.292 1.706 0.040 0.632 C3 C4 #7 H4 2 1 5 0 109.262 110.292 -1.030 0.015 0.632 C5 C4 #7 H3 20 1 5 0 112.318 111.000 1.318 0.027 0.706 C5 C4 #7 H4 20 1 5 0 110.747 111.000 -0.253 0.001 0.706 H3 C4 #7 H4 5 1 5 0 108.305 108.836 -0.531 0.003 0.516 C1 C5 #8 C4 20 20 1 0 105.095 113.313 -8.218 0.786 0.502 C1 C5 #8 C6 20 20 20 4 89.828 90.294 -0.466 0.005 1.149 C1 C5 #8 H5 20 20 5 0 113.667 113.940 -0.273 0.001 0.564 C4 C5 #8 C6 1 20 20 0 121.369 113.313 8.056 0.674 0.502 C4 C5 #8 H5 1 20 5 0 111.125 114.057 -2.932 0.080 0.417 C6 C5 #8 H5 20 20 5 0 113.484 113.940 -0.456 0.003 0.564 C5 C6 #9 C7 20 20 20 4 89.023 90.294 -1.271 0.041 1.149 C5 C6 #9 C11 20 20 1 0 111.358 113.313 -1.955 0.043 0.502 C5 C6 #9 C12 20 20 1 0 116.897 113.313 3.584 0.138 0.502 C7 C6 #9 C11 20 20 1 0 112.843 113.313 -0.470 0.002 0.502 C7 C6 #9 C12 20 20 1 0 115.298 113.313 1.985 0.043 0.502 C11 C6 #9 C12 1 20 1 0 110.076 113.131 -3.055 0.197 0.943 O2 C7 #10 C1 6 20 20 0 116.519 116.117 0.402 0.004 1.109 O2 C7 #10 C6 6 20 20 0 117.699 116.117 1.582 0.060 1.109 O2 C7 #10 H6 6 20 5 0 109.504 111.352 -1.848 0.062 0.818 C1 C7 #10 C6 20 20 20 4 89.939 90.294 -0.355 0.003 1.149 C1 C7 #10 H6 20 20 5 0 108.987 113.940 -4.953 0.314 0.564 C6 C7 #10 H6 20 20 5 0 112.871 113.940 -1.069 0.014 0.564 O2 C8 #11 O3 6 3 7 0 125.717 124.425 1.292 0.042 1.155 O2 C8 #11 C9 6 3 1 0 109.854 109.716 0.138 0.000 1.043 O3 C8 #11 C9 7 3 1 0 124.427 124.410 0.017 0.000 0.938 C8 C9 #12 H7 3 1 5 0 109.845 108.385 1.460 0.030 0.650 C8 C9 #12 H8 3 1 5 0 109.362 108.385 0.977 0.013 0.650 C8 C9 #12 H9 3 1 5 0 109.774 108.385 1.389 0.027 0.650 H7 C9 #12 H8 5 1 5 0 108.514 108.836 -0.322 0.001 0.516 H7 C9 #12 H9 5 1 5 0 110.647 108.836 1.811 0.037 0.516 H8 C9 #12 H9 5 1 5 0 108.666 108.836 -0.170 0.000 0.516 C2 C10 #13 H10 2 1 5 0 111.316 110.292 1.024 0.014 0.632 C2 C10 #13 H11 2 1 5 0 111.058 110.292 0.766 0.008 0.632 C2 C10 #13 H12 2 1 5 0 110.552 110.292 0.260 0.001 0.632 H10 C10 #13 H11 5 1 5 0 107.688 108.836 -1.148 0.015 0.516 H10 C10 #13 H12 5 1 5 0 107.697 108.836 -1.139 0.015 0.516 H11 C10 #13 H12 5 1 5 0 108.395 108.836 -0.441 0.002 0.516 C6 C11 #14 H13 20 1 5 0 111.069 111.000 0.069 0.000 0.706 C6 C11 #14 H14 20 1 5 0 110.733 111.000 -0.267 0.001 0.706 C6 C11 #14 H15 20 1 5 0 111.679 111.000 0.679 0.007 0.706 H13 C11 #14 H14 5 1 5 0 107.929 108.836 -0.907 0.009 0.516 H13 C11 #14 H15 5 1 5 0 107.613 108.836 -1.223 0.017 0.516 H14 C11 #14 H15 5 1 5 0 107.651 108.836 -1.185 0.016 0.516 C6 C12 #15 H16 20 1 5 0 112.266 111.000 1.266 0.025 0.706 C6 C12 #15 H17 20 1 5 0 110.954 111.000 -0.046 0.000 0.706 C6 C12 #15 H18 20 1 5 0 110.873 111.000 -0.127 0.000 0.706 H16 C12 #15 H17 5 1 5 0 107.272 108.836 -1.564 0.028 0.516 H16 C12 #15 H18 5 1 5 0 107.911 108.836 -0.925 0.010 0.516 H17 C12 #15 H18 5 1 5 0 107.349 108.836 -1.487 0.025 0.516 TOTAL ANGLE STRAIN ENERGY = 9.2901 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 H1 20 6 21 0 104.428 -0.159 0.014 -0.002 0.300 H1 O1 #1 C1 21 6 20 0 104.428 -0.159 0.001 0.000 0.100 C7 O2 #2 C8 20 6 3 0 115.319 3.938 0.016 0.047 0.300 C8 O2 #2 C7 3 6 20 0 115.319 3.938 0.005 0.015 0.300 O1 C1 #4 C2 6 20 2 0 112.722 -3.129 0.014 -0.032 0.300 C2 C1 #4 O1 2 20 6 0 112.722 -3.129 0.030 -0.071 0.300 O1 C1 #4 C5 6 20 20 0 114.514 -1.603 0.014 -0.016 0.300 C5 C1 #4 O1 20 20 6 0 114.514 -1.603 0.035 -0.043 0.300 O1 C1 #4 C7 6 20 20 0 114.903 -1.214 0.014 -0.012 0.300 C7 C1 #4 O1 20 20 6 0 114.903 -1.214 0.038 -0.035 0.300 C2 C1 #4 C5 2 20 20 0 104.860 -9.278 0.030 -0.211 0.300 C5 C1 #4 C2 20 20 2 0 104.860 -9.278 0.035 -0.247 0.300 C2 C1 #4 C7 2 20 20 0 117.792 3.654 0.030 0.083 0.300 C7 C1 #4 C2 20 20 2 0 117.792 3.654 0.038 0.105 0.300 C5 C1 #4 C7 20 20 20 4 89.407 -0.887 0.035 -0.022 0.283 C7 C1 #4 C5 20 20 20 4 89.407 -0.887 0.038 -0.024 0.283 C1 C2 #5 C3 20 2 2 0 110.483 -7.301 0.030 -0.166 0.300 C3 C2 #5 C1 2 2 20 0 110.483 -7.301 0.007 -0.037 0.300 C1 C2 #5 C10 20 2 1 0 121.895 3.585 0.030 0.082 0.300 C10 C2 #5 C1 1 2 20 0 121.895 3.585 0.004 0.012 0.300 C3 C2 #5 C10 2 2 1 0 127.540 5.399 0.007 0.019 0.207 C10 C2 #5 C3 1 2 2 0 127.540 5.399 0.004 0.012 0.203 C2 C3 #6 C4 2 2 1 0 113.371 -8.770 0.007 -0.030 0.207 C4 C3 #6 C2 1 2 2 0 113.371 -8.770 0.014 -0.065 0.203 C2 C3 #6 H2 2 2 5 0 124.291 3.287 0.007 0.011 0.207 H2 C3 #6 C2 5 2 2 0 124.291 3.287 0.000 -0.001 0.157 C4 C3 #6 H2 1 2 5 0 122.339 2.231 0.014 0.017 0.215 H2 C3 #6 C4 5 2 1 0 122.339 2.231 0.000 0.000 0.128 C3 C4 #7 C5 2 1 20 0 104.166 -3.282 0.014 -0.036 0.300 C5 C4 #7 C3 20 1 2 0 104.166 -3.282 0.030 -0.074 0.300 C3 C4 #7 H3 2 1 5 0 111.998 1.706 0.014 0.015 0.234 H3 C4 #7 C3 5 1 2 0 111.998 1.706 0.000 0.000 0.088 C3 C4 #7 H4 2 1 5 0 109.262 -1.030 0.014 -0.009 0.234 H4 C4 #7 C3 5 1 2 0 109.262 -1.030 0.003 -0.001 0.088 C5 C4 #7 H3 20 1 5 0 112.318 1.318 0.030 0.032 0.327 H3 C4 #7 C5 5 1 20 0 112.318 1.318 0.000 0.000 0.069 C5 C4 #7 H4 20 1 5 0 110.747 -0.253 0.030 -0.006 0.327 H4 C4 #7 C5 5 1 20 0 110.747 -0.253 0.003 0.000 0.069 H3 C4 #7 H4 5 1 5 0 108.305 -0.531 0.000 0.000 0.115 H4 C4 #7 H3 5 1 5 0 108.305 -0.531 0.003 0.000 0.115 C1 C5 #8 C4 20 20 1 0 105.095 -8.218 0.035 -0.003 0.004 C4 C5 #8 C1 1 20 20 0 105.095 -8.218 0.030 -0.110 0.179 C1 C5 #8 C6 20 20 20 4 89.828 -0.466 0.035 -0.012 0.283 C6 C5 #8 C1 20 20 20 4 89.828 -0.466 0.045 -0.015 0.283 C1 C5 #8 H5 20 20 5 0 113.667 -0.273 0.035 -0.002 0.079 H5 C5 #8 C1 5 20 20 0 113.667 -0.273 0.005 0.000 0.101 C4 C5 #8 C6 1 20 20 0 121.369 8.056 0.030 0.108 0.179 C6 C5 #8 C4 20 20 1 0 121.369 8.056 0.045 0.004 0.004 C4 C5 #8 H5 1 20 5 0 111.125 -2.932 0.030 -0.063 0.290 H5 C5 #8 C4 5 20 1 0 111.125 -2.932 0.005 -0.004 0.098 C6 C5 #8 H5 20 20 5 0 113.484 -0.456 0.045 -0.004 0.079 H5 C5 #8 C6 5 20 20 0 113.484 -0.456 0.005 -0.001 0.101 C5 C6 #9 C7 20 20 20 4 89.023 -1.271 0.045 -0.041 0.283 C7 C6 #9 C5 20 20 20 4 89.023 -1.271 0.039 -0.035 0.283 C5 C6 #9 C11 20 20 1 0 111.358 -1.955 0.045 -0.001 0.004 C11 C6 #9 C5 1 20 20 0 111.358 -1.955 0.029 -0.026 0.179 C5 C6 #9 C12 20 20 1 0 116.897 3.584 0.045 0.002 0.004 C12 C6 #9 C5 1 20 20 0 116.897 3.584 0.027 0.043 0.179 C7 C6 #9 C11 20 20 1 0 112.843 -0.470 0.039 0.000 0.004 C11 C6 #9 C7 1 20 20 0 112.843 -0.470 0.029 -0.006 0.179 C7 C6 #9 C12 20 20 1 0 115.298 1.985 0.039 0.001 0.004 C12 C6 #9 C7 1 20 20 0 115.298 1.985 0.027 0.024 0.179 C11 C6 #9 C12 1 20 1 0 110.076 -3.055 0.029 -0.067 0.300 C12 C6 #9 C11 1 20 1 0 110.076 -3.055 0.027 -0.061 0.300 O2 C7 #10 C1 6 20 20 0 116.519 0.402 0.016 0.005 0.300 C1 C7 #10 O2 20 20 6 0 116.519 0.402 0.038 0.012 0.300 O2 C7 #10 C6 6 20 20 0 117.699 1.582 0.016 0.019 0.300 C6 C7 #10 O2 20 20 6 0 117.699 1.582 0.039 0.047 0.300 O2 C7 #10 H6 6 20 5 0 109.504 -1.848 0.016 -0.023 0.312 H6 C7 #10 O2 5 20 6 0 109.504 -1.848 0.008 -0.002 0.051 C1 C7 #10 C6 20 20 20 4 89.939 -0.355 0.038 -0.010 0.283 C6 C7 #10 C1 20 20 20 4 89.939 -0.355 0.039 -0.010 0.283 C1 C7 #10 H6 20 20 5 0 108.987 -4.953 0.038 -0.038 0.079 H6 C7 #10 C1 5 20 20 0 108.987 -4.953 0.008 -0.010 0.101 C6 C7 #10 H6 20 20 5 0 112.871 -1.069 0.039 -0.008 0.079 H6 C7 #10 C6 5 20 20 0 112.871 -1.069 0.008 -0.002 0.101 O2 C8 #11 O3 6 3 7 0 125.717 1.292 0.005 0.008 0.494 O3 C8 #11 O2 7 3 6 0 125.717 1.292 0.000 0.001 0.578 O2 C8 #11 C9 6 3 1 0 109.854 0.138 0.005 0.001 0.732 C9 C8 #11 O2 1 3 6 0 109.854 0.138 0.006 0.001 0.338 O3 C8 #11 C9 7 3 1 0 124.427 0.017 0.000 0.000 0.856 C9 C8 #11 O3 1 3 7 0 124.427 0.017 0.006 0.000 0.154 C8 C9 #12 H7 3 1 5 0 109.845 1.460 0.006 0.003 0.157 H7 C9 #12 C8 5 1 3 0 109.845 1.460 0.000 0.000 0.115 C8 C9 #12 H8 3 1 5 0 109.362 0.977 0.006 0.002 0.157 H8 C9 #12 C8 5 1 3 0 109.362 0.977 0.001 0.000 0.115 C8 C9 #12 H9 3 1 5 0 109.774 1.389 0.006 0.003 0.157 H9 C9 #12 C8 5 1 3 0 109.774 1.389 0.000 0.000 0.115 H7 C9 #12 H8 5 1 5 0 108.514 -0.322 0.000 0.000 0.115 H8 C9 #12 H7 5 1 5 0 108.514 -0.322 0.001 0.000 0.115 H7 C9 #12 H9 5 1 5 0 110.647 1.811 0.000 0.000 0.115 H9 C9 #12 H7 5 1 5 0 110.647 1.811 0.000 0.000 0.115 H8 C9 #12 H9 5 1 5 0 108.666 -0.170 0.001 0.000 0.115 H9 C9 #12 H8 5 1 5 0 108.666 -0.170 0.000 0.000 0.115 C2 C10 #13 H10 2 1 5 0 111.316 1.024 0.004 0.003 0.234 H10 C10 #13 C2 5 1 2 0 111.316 1.024 0.002 0.000 0.088 C2 C10 #13 H11 2 1 5 0 111.058 0.766 0.004 0.002 0.234 H11 C10 #13 C2 5 1 2 0 111.058 0.766 0.000 0.000 0.088 C2 C10 #13 H12 2 1 5 0 110.552 0.260 0.004 0.001 0.234 H12 C10 #13 C2 5 1 2 0 110.552 0.260 0.001 0.000 0.088 H10 C10 #13 H11 5 1 5 0 107.688 -1.148 0.002 -0.001 0.115 H11 C10 #13 H10 5 1 5 0 107.688 -1.148 0.000 0.000 0.115 H10 C10 #13 H12 5 1 5 0 107.697 -1.139 0.002 -0.001 0.115 H12 C10 #13 H10 5 1 5 0 107.697 -1.139 0.001 0.000 0.115 H11 C10 #13 H12 5 1 5 0 108.395 -0.441 0.000 0.000 0.115 H12 C10 #13 H11 5 1 5 0 108.395 -0.441 0.001 0.000 0.115 C6 C11 #14 H13 20 1 5 0 111.069 0.069 0.029 0.002 0.327 H13 C11 #14 C6 5 1 20 0 111.069 0.069 0.002 0.000 0.069 C6 C11 #14 H14 20 1 5 0 110.733 -0.267 0.029 -0.006 0.327 H14 C11 #14 C6 5 1 20 0 110.733 -0.267 0.003 0.000 0.069 C6 C11 #14 H15 20 1 5 0 111.679 0.679 0.029 0.016 0.327 H15 C11 #14 C6 5 1 20 0 111.679 0.679 0.003 0.000 0.069 H13 C11 #14 H14 5 1 5 0 107.929 -0.907 0.002 -0.001 0.115 H14 C11 #14 H13 5 1 5 0 107.929 -0.907 0.003 -0.001 0.115 H13 C11 #14 H15 5 1 5 0 107.613 -1.223 0.002 -0.001 0.115 H15 C11 #14 H13 5 1 5 0 107.613 -1.223 0.003 -0.001 0.115 H14 C11 #14 H15 5 1 5 0 107.651 -1.185 0.003 -0.001 0.115 H15 C11 #14 H14 5 1 5 0 107.651 -1.185 0.003 -0.001 0.115 C6 C12 #15 H16 20 1 5 0 112.266 1.266 0.027 0.028 0.327 H16 C12 #15 C6 5 1 20 0 112.266 1.266 0.001 0.000 0.069 C6 C12 #15 H17 20 1 5 0 110.954 -0.046 0.027 -0.001 0.327 H17 C12 #15 C6 5 1 20 0 110.954 -0.046 0.002 0.000 0.069 C6 C12 #15 H18 20 1 5 0 110.873 -0.127 0.027 -0.003 0.327 H18 C12 #15 C6 5 1 20 0 110.873 -0.127 0.002 0.000 0.069 H16 C12 #15 H17 5 1 5 0 107.272 -1.564 0.001 -0.001 0.115 H17 C12 #15 H16 5 1 5 0 107.272 -1.564 0.002 -0.001 0.115 H16 C12 #15 H18 5 1 5 0 107.911 -0.925 0.001 0.000 0.115 H18 C12 #15 H16 5 1 5 0 107.911 -0.925 0.002 -0.001 0.115 H17 C12 #15 H18 5 1 5 0 107.349 -1.487 0.002 -0.001 0.115 H18 C12 #15 H17 5 1 5 0 107.349 -1.487 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9335 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 C3 C10 #13 20 2 2 1 -2.588 0.004 0.030 C1 C2 C10 C3 #6 20 2 1 2 2.856 0.005 0.030 C3 C2 C10 C1 #4 2 2 1 20 -3.058 0.006 0.030 C2 C3 C4 H2 #17 2 2 1 5 0.075 0.000 0.013 C2 C3 H2 C4 #7 2 2 5 1 -0.084 0.000 0.013 C4 C3 H2 C2 #5 1 2 5 2 0.082 0.000 0.013 O2 C8 O3 C9 #12 6 3 7 1 -0.449 0.001 0.141 O2 C8 C9 O3 #3 6 3 1 7 0.388 0.000 0.141 O3 C8 C9 O2 #2 7 3 1 6 -0.442 0.001 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0176 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #4 C2 #5 C3 6 20 2 2 0 -114.998 0.000 0.000 0.000 0.000 O1 C1 #4 C2 #5 C10 6 20 2 1 0 61.953 0.000 0.000 0.000 0.000 O1 C1 #4 C5 #8 C4 6 20 20 1 0 110.029 0.187 0.000 0.000 0.200 O1 C1 #4 C5 #8 C6 6 20 20 20 0 -127.400 0.193 0.000 0.000 0.200 O1 C1 #4 C5 #8 H5 6 20 20 5 0 -11.693 -0.073 0.000 0.000 -0.080 O1 C1 #4 C7 #10 O2 6 20 20 6 0 -111.650 0.191 0.000 0.000 0.200 O1 C1 #4 C7 #10 C6 6 20 20 20 0 127.088 0.193 0.000 0.000 0.200 O1 C1 #4 C7 #10 H6 6 20 20 5 0 12.842 -0.071 0.000 0.000 -0.080 O2 C7 #10 C1 #4 C2 6 20 20 2 0 24.910 0.126 0.000 0.000 0.200 O2 C7 #10 C1 #4 C5 6 20 20 20 0 131.436 0.183 0.000 0.000 0.200 O2 C7 #10 C6 #9 C5 6 20 20 20 0 -130.358 0.186 0.000 0.000 0.200 O2 C7 #10 C6 #9 C11 6 20 20 1 0 116.808 0.199 0.000 0.000 0.200 O2 C7 #10 C6 #9 C12 6 20 20 1 0 -10.860 0.184 0.000 0.000 0.200 O2 C8 #11 C9 #12 H7 6 3 1 5 0 59.521 -0.463 0.000 -0.624 0.330 O2 C8 #11 C9 #12 H8 6 3 1 5 0 178.511 0.000 0.000 -0.624 0.330 O2 C8 #11 C9 #12 H9 6 3 1 5 0 -62.357 -0.488 0.000 -0.624 0.330 O3 C8 #11 O2 #2 C7 7 3 6 20 0 0.914 0.302 0.700 6.500 -0.400 O3 C8 #11 C9 #12 H7 7 3 1 5 0 -120.950 -0.567 0.659 -1.407 0.308 O3 C8 #11 C9 #12 H8 7 3 1 5 0 -1.959 0.964 0.659 -1.407 0.308 O3 C8 #11 C9 #12 H9 7 3 1 5 0 117.172 -0.628 0.659 -1.407 0.308 C1 C2 #5 C3 #6 C4 20 2 2 1 5 -1.982 0.014 0.000 12.000 0.000 C1 C2 #5 C3 #6 H2 20 2 2 5 0 178.109 0.013 0.000 12.000 0.000 C1 C2 #5 C10 #13 H10 20 2 1 5 0 -173.119 0.000 0.000 0.000 0.000 C1 C2 #5 C10 #13 H11 20 2 1 5 0 66.899 0.000 0.000 0.000 0.000 C1 C2 #5 C10 #13 H12 20 2 1 5 0 -53.464 0.000 0.000 0.000 0.000 C1 C5 #8 C4 #7 C3 20 20 1 2 5 12.810 0.312 0.000 0.000 0.350 C1 C5 #8 C4 #7 H3 20 20 1 5 0 134.224 0.313 0.000 0.000 0.361 C1 C5 #8 C4 #7 H4 20 20 1 5 0 -104.541 0.305 0.000 0.000 0.361 C1 C5 #8 C6 #9 C7 20 20 20 20 4 10.130 0.000 0.000 0.000 0.000 C1 C5 #8 C6 #9 C11 20 20 20 1 0 124.349 0.081 -0.063 -0.064 0.140 C1 C5 #8 C6 #9 C12 20 20 20 1 0 -107.943 0.047 -0.063 -0.064 0.140 C1 C7 #10 O2 #2 C8 20 20 6 3 0 173.171 0.013 0.000 0.000 0.400 C1 C7 #10 C6 #9 C5 20 20 20 20 4 -10.111 0.000 0.000 0.000 0.000 C1 C7 #10 C6 #9 C11 20 20 20 1 0 -122.944 0.080 -0.063 -0.064 0.140 C1 C7 #10 C6 #9 C12 20 20 20 1 0 109.387 0.051 -0.063 -0.064 0.140 C2 C1 #4 O1 #1 H1 2 20 6 21 0 49.875 0.027 0.000 0.000 0.400 C2 C1 #4 C5 #8 C4 2 20 20 1 5 -14.042 0.206 0.000 0.000 0.236 C2 C1 #4 C5 #8 C6 2 20 20 20 0 108.530 0.183 0.000 0.000 0.200 C2 C1 #4 C5 #8 H5 2 20 20 5 0 -135.763 0.168 0.000 0.000 0.200 C2 C1 #4 C7 #10 C6 2 20 20 20 0 -96.353 0.133 0.000 0.000 0.200 C2 C1 #4 C7 #10 H6 2 20 20 5 0 149.401 0.103 0.000 0.000 0.200 C2 C3 #6 C4 #7 C5 2 2 1 20 5 -7.257 -0.627 0.000 0.000 -0.650 C2 C3 #6 C4 #7 H3 2 2 1 5 0 -128.883 -0.662 0.501 -0.410 -0.535 C2 C3 #6 C4 #7 H4 2 2 1 5 0 111.116 -0.703 0.501 -0.410 -0.535 C3 C2 #5 C1 #4 C5 2 2 20 20 0 10.207 0.000 0.000 0.000 0.000 C3 C2 #5 C1 #4 C7 2 2 20 20 0 107.546 0.000 0.000 0.000 0.000 C3 C2 #5 C10 #13 H10 2 2 1 5 0 3.278 -0.032 0.501 -0.410 -0.535 C3 C2 #5 C10 #13 H11 2 2 1 5 0 -116.704 -0.720 0.501 -0.410 -0.535 C3 C2 #5 C10 #13 H12 2 2 1 5 0 122.933 -0.706 0.501 -0.410 -0.535 C3 C4 #7 C5 #8 C6 2 1 20 20 0 -86.444 0.143 0.000 0.000 0.350 C3 C4 #7 C5 #8 H5 2 1 20 5 0 136.173 0.291 0.000 0.000 0.350 C4 C3 #6 C2 #5 C10 1 2 2 1 0 -178.717 0.006 -0.403 12.000 0.000 C4 C5 #8 C1 #4 C7 1 20 20 20 0 -132.706 0.080 -0.063 -0.064 0.140 C4 C5 #8 C6 #9 C7 1 20 20 20 0 117.778 0.073 -0.063 -0.064 0.140 C4 C5 #8 C6 #9 C11 1 20 20 1 0 -128.003 0.191 0.000 0.000 0.200 C4 C5 #8 C6 #9 C12 1 20 20 1 0 -0.294 0.200 0.000 0.000 0.200 C5 C1 #4 O1 #1 H1 20 20 6 21 0 -69.896 0.026 0.000 0.000 0.400 C5 C1 #4 C2 #5 C10 20 20 2 1 0 -172.842 0.000 0.000 0.000 0.000 C5 C1 #4 C7 #10 C6 20 20 20 20 4 10.173 0.000 0.000 0.000 0.000 C5 C1 #4 C7 #10 H6 20 20 20 5 0 -104.073 0.235 -0.057 0.000 0.307 C5 C4 #7 C3 #6 H2 20 1 2 5 0 172.653 0.000 0.000 0.000 0.000 C5 C6 #9 C7 #10 H6 20 20 20 5 0 100.539 0.211 -0.057 0.000 0.307 C5 C6 #9 C11 #14 H13 20 20 1 5 0 -170.237 0.023 0.000 0.000 0.361 C5 C6 #9 C11 #14 H14 20 20 1 5 0 69.858 0.024 0.000 0.000 0.361 C5 C6 #9 C11 #14 H15 20 20 1 5 0 -50.099 0.024 0.000 0.000 0.361 C5 C6 #9 C12 #15 H16 20 20 1 5 0 54.399 0.008 0.000 0.000 0.361 C5 C6 #9 C12 #15 H17 20 20 1 5 0 174.423 0.008 0.000 0.000 0.361 C5 C6 #9 C12 #15 H18 20 20 1 5 0 -66.384 0.010 0.000 0.000 0.361 C6 C5 #8 C1 #4 C7 20 20 20 20 4 -10.135 0.000 0.000 0.000 0.000 C6 C5 #8 C4 #7 H3 20 20 1 5 0 34.970 0.134 0.000 0.000 0.361 C6 C5 #8 C4 #7 H4 20 20 1 5 0 156.205 0.123 0.000 0.000 0.361 C6 C7 #10 O2 #2 C8 20 20 6 3 0 -81.721 0.116 0.000 0.000 0.400 C7 O2 #2 C8 #11 C9 20 6 3 1 0 -179.563 0.000 0.000 5.500 0.000 C7 C1 #4 O1 #1 H1 20 20 6 21 0 -171.384 0.020 0.000 0.000 0.400 C7 C1 #4 C2 #5 C10 20 20 2 1 0 -75.504 0.000 0.000 0.000 0.000 C7 C1 #4 C5 #8 H5 20 20 20 5 0 105.573 0.244 -0.057 0.000 0.307 C7 C6 #9 C5 #8 H5 20 20 20 5 0 -105.744 0.245 -0.057 0.000 0.307 C7 C6 #9 C11 #14 H13 20 20 1 5 0 -71.908 0.034 0.000 0.000 0.361 C7 C6 #9 C11 #14 H14 20 20 1 5 0 168.187 0.033 0.000 0.000 0.361 C7 C6 #9 C11 #14 H15 20 20 1 5 0 48.230 0.033 0.000 0.000 0.361 C7 C6 #9 C12 #15 H16 20 20 1 5 0 -48.228 0.033 0.000 0.000 0.361 C7 C6 #9 C12 #15 H17 20 20 1 5 0 71.795 0.033 0.000 0.000 0.361 C7 C6 #9 C12 #15 H18 20 20 1 5 0 -169.011 0.029 0.000 0.000 0.361 C8 O2 #2 C7 #10 H6 3 6 20 5 0 48.944 0.033 0.000 0.000 0.400 C10 C2 #5 C3 #6 H2 1 2 2 5 0 1.374 0.007 0.000 12.000 0.000 C11 C6 #9 C5 #8 H5 1 20 20 5 0 8.476 0.399 0.067 0.081 0.347 C11 C6 #9 C7 #10 H6 1 20 20 5 0 -12.294 0.382 0.067 0.081 0.347 C11 C6 #9 C12 #15 H16 1 20 1 5 0 -177.272 0.002 0.000 0.000 0.350 C11 C6 #9 C12 #15 H17 1 20 1 5 0 -57.248 0.002 0.000 0.000 0.350 C11 C6 #9 C12 #15 H18 1 20 1 5 0 61.945 0.001 0.000 0.000 0.350 C12 C6 #9 C5 #8 H5 1 20 20 5 0 136.184 0.336 0.067 0.081 0.347 C12 C6 #9 C7 #10 H6 1 20 20 5 0 -139.963 0.302 0.067 0.081 0.347 C12 C6 #9 C11 #14 H13 1 20 1 5 0 58.457 0.001 0.000 0.000 0.350 C12 C6 #9 C11 #14 H14 1 20 1 5 0 -61.448 0.001 0.000 0.000 0.350 C12 C6 #9 C11 #14 H15 1 20 1 5 0 178.595 0.000 0.000 0.000 0.350 H2 C3 #6 C4 #7 H3 5 2 1 5 0 51.027 -0.553 -0.523 -0.228 0.208 H2 C3 #6 C4 #7 H4 5 2 1 5 0 -68.973 -0.543 -0.523 -0.228 0.208 H3 C4 #7 C5 #8 H5 5 1 20 5 0 -102.413 0.276 0.000 0.000 0.344 H4 C4 #7 C5 #8 H5 5 1 20 5 0 18.822 0.267 0.000 0.000 0.344 TOTAL TORSION STRAIN ENERGY = 2.7572 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 8.759 13.539 45.598 -32.059 -2.974 -1.806 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.551 -0.076 0.078 -0.154 18.560 3.558 0.076 C1 #4 O3 #3 4.267 -0.044 0.012 -0.057 -16.395 3.747 0.067 C2 #5 O2 #2 2.963 0.930 1.718 -0.789 8.572 3.936 0.063 C3 #6 O1 #1 3.337 0.105 0.472 -0.367 13.943 3.936 0.063 C3 #6 O2 #2 3.894 -0.063 0.072 -0.134 9.897 3.936 0.063 C4 #7 O1 #1 3.438 -0.032 0.216 -0.248 -6.492 3.771 0.068 C4 #7 O2 #2 4.269 -0.047 0.013 -0.060 -4.334 3.771 0.068 C5 #8 O2 #2 3.408 -0.023 0.240 -0.263 0.000 3.771 0.068 C6 #9 O1 #1 3.371 -0.008 0.274 -0.282 0.000 3.771 0.068 C6 #9 O3 #3 3.307 0.013 0.313 -0.300 0.000 3.747 0.067 C6 #9 C2 #5 3.125 0.766 1.509 -0.743 0.000 4.075 0.067 C6 #9 C3 #6 3.324 0.277 0.776 -0.500 0.000 4.075 0.067 C7 #10 O3 #3 2.712 1.613 2.690 -1.076 -13.256 3.747 0.067 C7 #10 C3 #6 3.434 0.133 0.538 -0.405 -5.314 4.075 0.067 C7 #10 C4 #7 3.400 0.060 0.413 -0.352 2.573 3.938 0.068 C8 #11 C1 #4 3.786 -0.062 0.120 -0.182 15.998 3.961 0.068 C8 #11 C2 #5 4.318 -0.061 0.034 -0.094 -12.734 4.095 0.067 C8 #11 C5 #8 4.430 -0.049 0.016 -0.065 0.000 3.961 0.068 C8 #11 C6 #9 3.248 0.255 0.747 -0.492 0.000 3.961 0.068 C9 #12 C6 #9 4.555 -0.042 0.010 -0.052 0.000 3.938 0.068 C9 #12 C7 #10 3.685 -0.053 0.156 -0.209 1.049 3.938 0.068 C10 #13 O1 #1 3.139 0.184 0.632 -0.448 -7.102 3.771 0.068 C10 #13 O2 #2 3.226 0.086 0.462 -0.375 -5.715 3.771 0.068 C10 #13 C4 #7 3.817 -0.066 0.101 -0.166 1.230 3.938 0.068 C10 #13 C5 #8 3.852 -0.067 0.090 -0.157 0.000 3.938 0.068 C10 #13 C6 #9 4.323 -0.053 0.020 -0.074 0.000 3.938 0.068 C10 #13 C7 #10 3.419 0.047 0.387 -0.340 2.559 3.938 0.068 C10 #13 C8 #11 4.511 -0.045 0.012 -0.058 6.630 3.961 0.068 C11 #14 O1 #1 4.169 -0.052 0.018 -0.070 0.000 3.771 0.068 C11 #14 O2 #2 3.648 -0.065 0.103 -0.169 0.000 3.771 0.068 C11 #14 O3 #3 3.417 -0.032 0.211 -0.243 0.000 3.747 0.067 C11 #14 C1 #4 3.392 0.067 0.425 -0.358 0.000 3.938 0.068 C11 #14 C2 #5 4.554 -0.048 0.016 -0.064 0.000 4.075 0.067 C11 #14 C4 #7 3.825 -0.066 0.098 -0.164 0.000 3.938 0.068 C11 #14 C8 #11 3.876 -0.067 0.089 -0.156 0.000 3.961 0.068 C12 #15 O2 #2 2.905 0.730 1.466 -0.736 0.000 3.771 0.068 C12 #15 O3 #3 3.617 -0.064 0.104 -0.167 0.000 3.747 0.067 C12 #15 C1 #4 3.274 0.189 0.640 -0.451 0.000 3.938 0.068 C12 #15 C2 #5 3.604 0.009 0.305 -0.296 0.000 4.075 0.067 C12 #15 C3 #6 3.506 0.068 0.422 -0.354 0.000 4.075 0.067 C12 #15 C4 #7 3.062 0.635 1.327 -0.692 0.000 3.938 0.068 C12 #15 C8 #11 3.390 0.085 0.458 -0.373 0.000 3.961 0.068 C12 #15 C9 #12 4.361 -0.051 0.018 -0.069 0.000 3.938 0.068 H1 #16 C2 #5 2.500 0.634 1.094 -0.460 -9.929 3.403 0.031 H1 #16 C3 #6 3.130 -0.019 0.089 -0.108 -12.038 3.403 0.031 H1 #16 C4 #7 3.256 -0.033 0.036 -0.069 5.552 3.276 0.033 H1 #16 C5 #8 2.729 0.088 0.305 -0.217 0.000 3.276 0.033 H1 #16 C7 #10 3.325 -0.033 0.027 -0.060 7.613 3.276 0.033 H1 #16 C10 #13 3.230 -0.033 0.040 -0.073 5.597 3.276 0.033 H2 #17 C1 #4 3.374 -0.022 0.063 -0.086 4.080 3.599 0.028 H2 #17 C5 #8 3.428 -0.025 0.052 -0.077 0.000 3.599 0.028 H2 #17 C10 #13 2.869 0.177 0.421 -0.244 1.768 3.599 0.028 H3 #18 C1 #4 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028 H3 #18 C2 #5 3.169 0.061 0.219 -0.158 0.000 3.793 0.025 H3 #18 C6 #9 2.873 0.173 0.416 -0.242 0.000 3.599 0.028 H3 #18 C11 #14 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028 H3 #18 C12 #15 2.733 0.370 0.704 -0.334 0.000 3.599 0.028 H3 #18 H2 #17 2.622 0.004 0.101 -0.097 0.000 2.970 0.022 H4 #19 C1 #4 3.085 0.033 0.186 -0.153 0.000 3.599 0.028 H4 #19 C2 #5 3.034 0.146 0.355 -0.209 0.000 3.793 0.025 H4 #19 C6 #9 3.587 -0.028 0.029 -0.057 0.000 3.599 0.028 H4 #19 H2 #17 2.677 -0.006 0.079 -0.085 0.000 2.970 0.022 H5 #20 O1 #1 2.631 0.251 0.573 -0.322 0.000 3.325 0.035 H5 #20 C2 #5 3.298 0.016 0.138 -0.122 0.000 3.793 0.025 H5 #20 C3 #6 3.251 0.029 0.163 -0.134 0.000 3.793 0.025 H5 #20 C7 #10 2.872 0.174 0.417 -0.243 0.000 3.599 0.028 H5 #20 C11 #14 2.607 0.673 1.124 -0.451 0.000 3.599 0.028 H5 #20 C12 #15 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028 H5 #20 H1 #16 2.731 -0.021 0.028 -0.049 0.000 2.792 0.021 H5 #20 H3 #18 2.831 -0.019 0.040 -0.059 0.000 2.970 0.022 H5 #20 H4 #19 2.342 0.163 0.365 -0.202 0.000 2.970 0.022 H6 #21 O1 #1 2.559 0.384 0.769 -0.385 0.000 3.325 0.035 H6 #21 O3 #3 2.552 0.336 0.704 -0.368 0.000 3.280 0.036 H6 #21 C2 #5 3.474 -0.013 0.074 -0.087 0.000 3.793 0.025 H6 #21 C5 #8 2.819 0.236 0.510 -0.274 0.000 3.599 0.028 H6 #21 C8 #11 2.581 0.825 1.324 -0.500 0.000 3.633 0.027 H6 #21 C11 #14 2.631 0.603 1.029 -0.426 0.000 3.599 0.028 H6 #21 C12 #15 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H6 #21 H5 #20 3.133 -0.020 0.011 -0.030 0.000 2.970 0.022 H7 #22 O2 #2 2.606 0.293 0.636 -0.343 0.000 3.325 0.035 H7 #22 O3 #3 3.113 -0.032 0.070 -0.102 0.000 3.280 0.036 H8 #23 O2 #2 3.276 -0.035 0.043 -0.078 0.000 3.325 0.035 H8 #23 O3 #3 2.552 0.337 0.706 -0.369 0.000 3.280 0.036 H9 #24 O2 #2 2.627 0.259 0.585 -0.326 0.000 3.325 0.035 H9 #24 O3 #3 3.093 -0.030 0.076 -0.106 0.000 3.280 0.036 H10 #25 C1 #4 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028 H10 #25 C3 #6 2.702 0.717 1.157 -0.440 0.000 3.793 0.025 H10 #25 H2 #17 2.596 0.010 0.114 -0.104 0.000 2.970 0.022 H11 #26 O1 #1 3.633 -0.028 0.011 -0.039 0.000 3.325 0.035 H11 #26 O2 #2 2.612 0.283 0.621 -0.338 0.000 3.325 0.035 H11 #26 C1 #4 2.960 0.099 0.299 -0.200 0.000 3.599 0.028 H11 #26 C3 #6 3.226 0.038 0.178 -0.141 0.000 3.793 0.025 H11 #26 C7 #10 3.252 -0.009 0.100 -0.109 0.000 3.599 0.028 H11 #26 C8 #11 3.754 -0.026 0.018 -0.044 0.000 3.633 0.027 H12 #27 O1 #1 2.854 0.040 0.231 -0.191 0.000 3.325 0.035 H12 #27 C1 #4 2.862 0.185 0.433 -0.248 0.000 3.599 0.028 H12 #27 C3 #6 3.253 0.029 0.162 -0.134 0.000 3.793 0.025 H12 #27 C7 #10 3.793 -0.026 0.014 -0.040 0.000 3.599 0.028 H12 #27 H1 #16 2.888 -0.020 0.014 -0.034 0.000 2.792 0.021 H13 #28 O3 #3 2.779 0.062 0.274 -0.212 0.000 3.280 0.036 H13 #28 C5 #8 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028 H13 #28 C7 #10 2.938 0.115 0.325 -0.210 0.000 3.599 0.028 H13 #28 C8 #11 3.495 -0.026 0.045 -0.071 0.000 3.633 0.027 H13 #28 C12 #15 2.754 0.332 0.649 -0.318 0.000 3.599 0.028 H13 #28 H6 #21 2.869 -0.021 0.034 -0.054 0.000 2.970 0.022 H14 #29 C4 #7 3.864 -0.024 0.011 -0.035 0.000 3.599 0.028 H14 #29 C5 #8 2.894 0.153 0.384 -0.231 0.000 3.599 0.028 H14 #29 C7 #10 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028 H14 #29 C12 #15 2.774 0.300 0.604 -0.304 0.000 3.599 0.028 H14 #29 H5 #20 2.783 -0.017 0.049 -0.066 0.000 2.970 0.022 H15 #30 C1 #4 3.402 -0.024 0.057 -0.081 0.000 3.599 0.028 H15 #30 C5 #8 2.751 0.338 0.658 -0.320 0.000 3.599 0.028 H15 #30 C7 #10 2.764 0.316 0.626 -0.311 0.000 3.599 0.028 H15 #30 C12 #15 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H15 #30 H5 #20 2.435 0.081 0.237 -0.157 0.000 2.970 0.022 H15 #30 H6 #21 2.431 0.084 0.242 -0.158 0.000 2.970 0.022 H16 #31 O2 #2 2.769 0.095 0.327 -0.232 0.000 3.325 0.035 H16 #31 C1 #4 3.208 -0.001 0.117 -0.119 0.000 3.599 0.028 H16 #31 C2 #5 3.073 0.116 0.309 -0.193 0.000 3.793 0.025 H16 #31 C3 #6 2.927 0.258 0.522 -0.264 0.000 3.793 0.025 H16 #31 C4 #7 2.926 0.124 0.339 -0.215 0.000 3.599 0.028 H16 #31 C5 #8 2.897 0.150 0.380 -0.230 0.000 3.599 0.028 H16 #31 C7 #10 2.820 0.234 0.508 -0.273 0.000 3.599 0.028 H16 #31 C8 #11 3.481 -0.025 0.047 -0.073 0.000 3.633 0.027 H16 #31 C11 #14 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H16 #31 H3 #18 2.633 0.002 0.096 -0.095 0.000 2.970 0.022 H17 #32 O2 #2 2.931 0.008 0.168 -0.161 0.000 3.325 0.035 H17 #32 O3 #3 3.031 -0.024 0.097 -0.121 0.000 3.280 0.036 H17 #32 C5 #8 3.577 -0.028 0.030 -0.058 0.000 3.599 0.028 H17 #32 C7 #10 2.976 0.088 0.281 -0.193 0.000 3.599 0.028 H17 #32 C8 #11 2.953 0.122 0.333 -0.211 0.000 3.633 0.027 H17 #32 C9 #12 3.818 -0.025 0.013 -0.038 0.000 3.599 0.028 H17 #32 C11 #14 2.743 0.352 0.679 -0.326 0.000 3.599 0.028 H17 #32 H13 #28 2.531 0.031 0.153 -0.122 0.000 2.970 0.022 H17 #32 H14 #29 3.101 -0.020 0.012 -0.033 0.000 2.970 0.022 H18 #33 C3 #6 3.835 -0.024 0.021 -0.046 0.000 3.793 0.025 H18 #33 C4 #7 3.081 0.035 0.189 -0.154 0.000 3.599 0.028 H18 #33 C5 #8 2.964 0.096 0.294 -0.198 0.000 3.599 0.028 H18 #33 C7 #10 3.550 -0.028 0.033 -0.061 0.000 3.599 0.028 H18 #33 C11 #14 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H18 #33 H3 #18 2.418 0.093 0.257 -0.164 0.000 2.970 0.022 H18 #33 H13 #28 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022 H18 #33 H14 #29 2.592 0.011 0.116 -0.105 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM 2-PROPENAL-3-OLATE SESQUIHYDRATE (AT -150 DEG.C) 981051414 New Structure Name/Conformational Index: FUSPEO ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O6 #1 O=CR C1 #2 C=OR C2 #3 C=C C3 #4 C=C O7 #5 OM2 H1 #6 HC H2 #7 HC H3 #8 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O6 #1 7 C1 #2 3 C2 #3 2 C3 #4 2 O7 #5 35 H1 #6 5 H2 #7 5 H3 #8 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O6 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 O7 #5 -1.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O6 #1 -0.570 C1 #2 0.496 C2 #3 -0.136 C3 #4 -0.300 O7 #5 -0.850 H1 #6 0.060 H2 #7 0.150 H3 #8 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 1.30439 Bond Stretching 0.19591 Angle Bending 3.83716 Out-of-Plane Bending 0.00000 Stretch-Bend -0.17647 Bond Torsion Rotatable Bonds -0.88500 Ring Bonds 0.00000 Total Torsion -0.88500 Nonbonded vdW Repulsion 5.65893 vdW Attraction -2.75750 Net vdW 2.90143 Electrostatic -4.56864 RMS gradient = 3.22E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O6 #1 C1 #2 7 3 0 1.228 1.222 0.006 0.031 12.950 C1 #2 C2 #3 3 2 1 1.474 1.468 0.006 0.012 4.565 C1 #2 H1 #6 3 5 0 1.102 1.101 0.001 0.000 4.650 C2 #3 C3 #4 2 2 0 1.345 1.333 0.012 0.089 9.505 C2 #3 H2 #7 2 5 0 1.082 1.083 -0.001 0.000 5.170 C3 #4 O7 #5 2 35 0 1.257 1.250 0.007 0.033 10.343 C3 #4 H3 #8 2 5 0 1.092 1.083 0.009 0.029 5.170 TOTAL BOND STRAIN ENERGY = 0.1959 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O6 C1 #2 C2 7 3 2 1 122.635 122.623 0.012 0.000 0.936 O6 C1 #2 H1 7 3 5 0 121.480 123.439 -1.959 0.057 0.670 C2 C1 #2 H1 2 3 5 1 115.885 115.350 0.535 0.006 0.901 C1 C2 #3 C3 3 2 2 1 120.880 111.297 9.583 1.024 0.545 C1 C2 #3 H2 3 2 5 1 117.388 117.291 0.097 0.000 0.487 C3 C2 #3 H2 2 2 5 0 121.732 121.004 0.728 0.006 0.535 C2 C3 #4 O7 2 2 35 0 130.399 137.103 -6.704 0.940 0.911 C2 C3 #4 H3 2 2 5 0 114.349 121.004 -6.655 0.544 0.535 O7 C3 #4 H3 35 2 5 0 115.252 124.164 -8.912 1.261 0.682 TOTAL ANGLE STRAIN ENERGY = 3.8372 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O6 C1 #2 C2 7 3 2 1 122.635 0.012 0.006 0.000 0.794 C2 C1 #2 O6 2 3 7 1 122.635 0.012 0.006 0.000 0.214 O6 C1 #2 H1 7 3 5 0 121.480 -1.959 0.006 -0.023 0.805 H1 C1 #2 O6 5 3 7 0 121.480 -1.959 0.001 0.000 0.032 C2 C1 #2 H1 2 3 5 1 115.885 0.535 0.006 0.003 0.407 H1 C1 #2 C2 5 3 2 1 115.885 0.535 0.001 0.000 0.159 C1 C2 #3 C3 3 2 2 2 120.880 9.583 0.006 0.017 0.112 C3 C2 #3 C1 2 2 3 2 120.880 9.583 0.012 0.043 0.155 C1 C2 #3 H2 3 2 5 1 117.388 0.097 0.006 0.000 0.264 H2 C2 #3 C1 5 2 3 1 117.388 0.097 -0.001 0.000 0.156 C3 C2 #3 H2 2 2 5 0 121.732 0.728 0.012 0.004 0.207 H2 C2 #3 C3 5 2 2 0 121.732 0.728 -0.001 0.000 0.157 C2 C3 #4 O7 2 2 35 0 130.399 -6.704 0.012 -0.058 0.300 O7 C3 #4 C2 35 2 2 0 130.399 -6.704 0.007 -0.034 0.300 C2 C3 #4 H3 2 2 5 0 114.349 -6.655 0.012 -0.040 0.207 H3 C3 #4 C2 5 2 2 0 114.349 -6.655 0.009 -0.023 0.157 O7 C3 #4 H3 35 2 5 0 115.252 -8.912 0.007 -0.045 0.300 H3 C3 #4 O7 5 2 35 0 115.252 -8.912 0.009 -0.020 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1765 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O6 C1 C2 H1 #6 7 3 2 5 0.000 0.000 0.113 O6 C1 H1 C2 #3 7 3 5 2 0.000 0.000 0.113 C2 C1 H1 O6 #1 2 3 5 7 0.000 0.000 0.113 C1 C2 C3 H2 #7 3 2 2 5 0.000 0.000 0.012 C1 C2 H2 C3 #4 3 2 5 2 0.000 0.000 0.012 C3 C2 H2 C1 #2 2 2 5 3 0.000 0.000 0.012 C2 C3 O7 H3 #8 2 2 35 5 0.000 0.000 0.027 C2 C3 H3 O7 #5 2 2 5 35 0.000 0.000 0.027 O7 C3 H3 C2 #3 35 2 5 2 0.000 0.000 0.027 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O6 C1 #2 C2 #3 C3 7 3 2 2 1 180.000 0.000 0.362 1.978 0.000 O6 C1 #2 C2 #3 H2 7 3 2 5 1 -0.001 0.000 0.000 2.046 0.000 C1 C2 #3 C3 #4 O7 3 2 2 35 0 179.997 0.000 0.000 12.000 0.000 C1 C2 #3 C3 #4 H3 3 2 2 5 0 0.003 0.000 0.000 12.000 0.000 C3 C2 #3 C1 #2 H1 2 2 3 5 1 0.001 -0.885 -0.295 2.024 -0.590 O7 C3 #4 C2 #3 H2 35 2 2 5 0 -0.002 0.000 0.000 12.000 0.000 H1 C1 #2 C2 #3 H2 5 3 2 5 1 180.000 0.000 -0.208 1.622 0.223 H2 C2 #3 C3 #4 H3 5 2 2 5 0 -179.996 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.8850 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -2.552 2.901 5.659 -2.758 -4.569 -0.885 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 O6 #1 3.574 -0.030 0.191 -0.221 11.751 3.916 0.061 O7 #5 C1 #2 3.666 0.016 0.335 -0.319 -28.234 4.159 0.070 H1 #6 C3 #4 2.650 0.886 1.383 -0.497 -1.660 3.793 0.025 H1 #6 O7 #5 3.902 -0.025 0.023 -0.048 -4.285 3.879 0.025 H2 #7 O6 #1 2.635 0.200 0.500 -0.300 -7.931 3.280 0.036 H2 #7 O7 #5 2.728 0.831 1.311 -0.480 -11.429 3.879 0.025 H2 #7 H1 #6 3.135 -0.020 0.011 -0.030 0.704 2.970 0.022 H3 #8 C1 #2 2.566 0.882 1.401 -0.519 7.079 3.633 0.027 H3 #8 H1 #6 2.283 0.239 0.476 -0.237 1.281 2.970 0.022 H3 #8 H2 #7 3.042 -0.021 0.016 -0.037 1.812 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,4-DIMETHYL-2-PHENYL-1,2-DIAZETIDIN-3-ONE 981051414 New Structure Name/Conformational Index: FUTCEC RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O N2 #2 NR C1 #3 CR4R C2 #4 C=ON C3 #5 CR C4 #6 CR C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB O1 #13 O=CN H1 #14 HNR H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 N2 #2 8 C1 #3 20 C2 #4 3 C3 #5 1 C4 #6 1 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 O1 #13 7 H1 #14 23 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 O1 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.168 N2 #2 -0.579 C1 #3 0.263 C2 #4 0.577 C3 #5 0.000 C4 #6 0.000 C5 #7 0.117 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 O1 #13 -0.570 H1 #14 0.360 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.150 H9 #22 0.150 H10 #23 0.150 H11 #24 0.150 H12 #25 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 63.33741 Bond Stretching 2.49623 Angle Bending 12.68508 Out-of-Plane Bending -0.00114 Stretch-Bend -0.36361 Bond Torsion Rotatable Bonds 0.43034 Ring Bonds 1.74704 Total Torsion 2.17737 Nonbonded vdW Repulsion 44.52432 vdW Attraction -23.45266 Net vdW 21.07166 Electrostatic 25.27182 RMS gradient = 3.28E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 10 8 0 1.402 1.378 0.024 0.159 3.909 N1 #1 C2 #4 10 3 0 1.347 1.369 -0.022 0.209 5.829 N1 #1 C5 #7 10 37 0 1.393 1.395 -0.002 0.001 5.482 N2 #2 C1 #3 8 20 0 1.493 1.456 0.037 0.463 5.107 N2 #2 H1 #14 8 23 0 1.023 1.019 0.004 0.008 6.490 C1 #3 C2 #4 20 3 0 1.533 1.530 0.003 0.003 3.298 C1 #3 C3 #5 20 1 0 1.523 1.504 0.019 0.114 4.650 C1 #3 C4 #6 20 1 0 1.522 1.504 0.018 0.110 4.650 C2 #4 O1 #13 3 7 0 1.209 1.222 -0.013 0.162 12.950 C3 #5 H2 #15 1 5 0 1.096 1.093 0.003 0.002 4.766 C3 #5 H3 #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #5 H4 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #6 H5 #18 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #6 H6 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #6 H7 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #7 C6 #8 37 37 0 1.401 1.374 0.027 0.279 5.573 C5 #7 C10 #12 37 37 0 1.399 1.374 0.025 0.246 5.573 C6 #8 C7 #9 37 37 0 1.398 1.374 0.024 0.213 5.573 C6 #8 H8 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 C7 #9 C8 #10 37 37 0 1.393 1.374 0.019 0.139 5.573 C7 #9 H9 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 C8 #10 C9 #11 37 37 0 1.393 1.374 0.019 0.140 5.573 C8 #10 H10 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #11 C10 #12 37 37 0 1.398 1.374 0.024 0.216 5.573 C9 #11 H11 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #12 H12 #25 37 5 0 1.088 1.084 0.004 0.005 5.306 TOTAL BOND STRAIN ENERGY = 2.4962 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 8 10 3 4 97.881 93.608 4.273 0.593 1.527 N2 N1 #1 C5 8 10 37 0 127.943 115.599 12.344 3.563 1.167 C2 N1 #1 C5 3 10 37 0 134.160 118.596 15.564 4.842 1.023 N1 N2 #2 C1 10 8 20 4 87.608 84.690 2.918 0.330 1.805 N1 N2 #2 H1 10 8 23 0 106.727 106.788 -0.061 0.000 0.846 C1 N2 #2 H1 20 8 23 0 114.000 113.359 0.641 0.006 0.684 N2 C1 #3 C2 8 20 3 4 86.485 87.271 -0.786 0.020 1.473 N2 C1 #3 C3 8 20 1 0 111.715 111.090 0.625 0.009 1.080 N2 C1 #3 C4 8 20 1 0 112.510 111.090 1.420 0.047 1.080 C2 C1 #3 C3 3 20 1 0 114.999 114.940 0.059 0.000 0.906 C2 C1 #3 C4 3 20 1 0 115.251 114.940 0.311 0.002 0.906 C3 C1 #3 C4 1 20 1 0 113.138 113.131 0.007 0.000 0.943 N1 C2 #4 C1 10 3 20 4 87.974 92.724 -4.750 0.684 1.338 N1 C2 #4 O1 10 3 7 0 135.027 127.152 7.875 1.165 0.907 C1 C2 #4 O1 20 3 7 0 136.998 129.492 7.506 0.835 0.713 C1 C3 #5 H2 20 1 5 0 110.655 111.000 -0.345 0.002 0.706 C1 C3 #5 H3 20 1 5 0 111.913 111.000 0.913 0.013 0.706 C1 C3 #5 H4 20 1 5 0 111.132 111.000 0.132 0.000 0.706 H2 C3 #5 H3 5 1 5 0 107.441 108.836 -1.395 0.022 0.516 H2 C3 #5 H4 5 1 5 0 107.801 108.836 -1.035 0.012 0.516 H3 C3 #5 H4 5 1 5 0 107.716 108.836 -1.120 0.014 0.516 C1 C4 #6 H5 20 1 5 0 110.654 111.000 -0.346 0.002 0.706 C1 C4 #6 H6 20 1 5 0 111.148 111.000 0.148 0.000 0.706 C1 C4 #6 H7 20 1 5 0 111.897 111.000 0.897 0.012 0.706 H5 C4 #6 H6 5 1 5 0 107.808 108.836 -1.028 0.012 0.516 H5 C4 #6 H7 5 1 5 0 107.390 108.836 -1.446 0.024 0.516 H6 C4 #6 H7 5 1 5 0 107.761 108.836 -1.075 0.013 0.516 N1 C5 #7 C6 10 37 37 0 120.465 117.918 2.547 0.143 1.025 N1 C5 #7 C10 10 37 37 0 120.684 117.918 2.766 0.169 1.025 C6 C5 #7 C10 37 37 37 0 118.851 119.977 -1.126 0.019 0.669 C5 C6 #8 C7 37 37 37 0 120.595 119.977 0.618 0.006 0.669 C5 C6 #8 H8 37 37 5 0 120.674 120.571 0.103 0.000 0.563 C7 C6 #8 H8 37 37 5 0 118.727 120.571 -1.844 0.043 0.563 C6 C7 #9 C8 37 37 37 0 120.036 119.977 0.059 0.000 0.669 C6 C7 #9 H9 37 37 5 0 119.944 120.571 -0.627 0.005 0.563 C8 C7 #9 H9 37 37 5 0 120.019 120.571 -0.552 0.004 0.563 C7 C8 #10 C9 37 37 37 0 119.856 119.977 -0.121 0.000 0.669 C7 C8 #10 H10 37 37 5 0 120.105 120.571 -0.466 0.003 0.563 C9 C8 #10 H10 37 37 5 0 120.038 120.571 -0.533 0.004 0.563 C8 C9 #11 C10 37 37 37 0 120.113 119.977 0.136 0.000 0.669 C8 C9 #11 H11 37 37 5 0 120.092 120.571 -0.479 0.003 0.563 C10 C9 #11 H11 37 37 5 0 119.794 120.571 -0.777 0.007 0.563 C5 C10 #12 C9 37 37 37 0 120.548 119.977 0.571 0.005 0.669 C5 C10 #12 H12 37 37 5 0 120.899 120.571 0.328 0.001 0.563 C9 C10 #12 H12 37 37 5 0 118.554 120.571 -2.017 0.051 0.563 TOTAL ANGLE STRAIN ENERGY = 12.6851 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 8 10 3 4 97.881 4.273 0.024 0.078 0.300 C2 N1 #1 N2 3 10 8 4 97.881 4.273 -0.022 -0.070 0.300 N2 N1 #1 C5 8 10 37 0 127.943 12.344 0.024 0.226 0.300 C5 N1 #1 N2 37 10 8 0 127.943 12.344 -0.002 -0.016 0.300 C2 N1 #1 C5 3 10 37 0 134.160 15.564 -0.022 -0.256 0.300 C5 N1 #1 C2 37 10 3 0 134.160 15.564 -0.002 -0.020 0.300 N1 N2 #2 C1 10 8 20 4 87.608 2.918 0.024 0.054 0.300 C1 N2 #2 N1 20 8 10 4 87.608 2.918 0.037 0.081 0.300 N1 N2 #2 H1 10 8 23 0 106.727 -0.061 0.024 -0.001 0.300 H1 N2 #2 N1 23 8 10 0 106.727 -0.061 0.004 0.000 0.100 C1 N2 #2 H1 20 8 23 0 114.000 0.641 0.037 0.008 0.128 H1 N2 #2 C1 23 8 20 0 114.000 0.641 0.004 0.001 0.122 N2 C1 #3 C2 8 20 3 4 86.485 -0.786 0.037 -0.022 0.300 C2 C1 #3 N2 3 20 8 4 86.485 -0.786 0.003 -0.002 0.300 N2 C1 #3 C3 8 20 1 0 111.715 0.625 0.037 0.017 0.300 C3 C1 #3 N2 1 20 8 0 111.715 0.625 0.019 0.009 0.300 N2 C1 #3 C4 8 20 1 0 112.510 1.420 0.037 0.039 0.300 C4 C1 #3 N2 1 20 8 0 112.510 1.420 0.018 0.020 0.300 C2 C1 #3 C3 3 20 1 0 114.999 0.059 0.003 0.000 0.300 C3 C1 #3 C2 1 20 3 0 114.999 0.059 0.019 0.001 0.300 C2 C1 #3 C4 3 20 1 0 115.251 0.311 0.003 0.001 0.300 C4 C1 #3 C2 1 20 3 0 115.251 0.311 0.018 0.004 0.300 C3 C1 #3 C4 1 20 1 0 113.138 0.007 0.019 0.000 0.300 C4 C1 #3 C3 1 20 1 0 113.138 0.007 0.018 0.000 0.300 N1 C2 #4 C1 10 3 20 4 87.974 -4.750 -0.022 0.078 0.300 C1 C2 #4 N1 20 3 10 4 87.974 -4.750 0.003 -0.012 0.300 N1 C2 #4 O1 10 3 7 0 135.027 7.875 -0.022 -0.153 0.353 O1 C2 #4 N1 7 3 10 0 135.027 7.875 -0.013 -0.198 0.771 C1 C2 #4 O1 20 3 7 0 136.998 7.506 0.003 -0.012 -0.181 O1 C2 #4 C1 7 3 20 0 136.998 7.506 -0.013 -0.212 0.865 C1 C3 #5 H2 20 1 5 0 110.655 -0.345 0.019 -0.005 0.327 H2 C3 #5 C1 5 1 20 0 110.655 -0.345 0.003 0.000 0.069 C1 C3 #5 H3 20 1 5 0 111.913 0.913 0.019 0.014 0.327 H3 C3 #5 C1 5 1 20 0 111.913 0.913 0.003 0.001 0.069 C1 C3 #5 H4 20 1 5 0 111.132 0.132 0.019 0.002 0.327 H4 C3 #5 C1 5 1 20 0 111.132 0.132 0.003 0.000 0.069 H2 C3 #5 H3 5 1 5 0 107.441 -1.395 0.003 -0.001 0.115 H3 C3 #5 H2 5 1 5 0 107.441 -1.395 0.003 -0.001 0.115 H2 C3 #5 H4 5 1 5 0 107.801 -1.035 0.003 -0.001 0.115 H4 C3 #5 H2 5 1 5 0 107.801 -1.035 0.003 -0.001 0.115 H3 C3 #5 H4 5 1 5 0 107.716 -1.120 0.003 -0.001 0.115 H4 C3 #5 H3 5 1 5 0 107.716 -1.120 0.003 -0.001 0.115 C1 C4 #6 H5 20 1 5 0 110.654 -0.346 0.018 -0.005 0.327 H5 C4 #6 C1 5 1 20 0 110.654 -0.346 0.003 0.000 0.069 C1 C4 #6 H6 20 1 5 0 111.148 0.148 0.018 0.002 0.327 H6 C4 #6 C1 5 1 20 0 111.148 0.148 0.003 0.000 0.069 C1 C4 #6 H7 20 1 5 0 111.897 0.897 0.018 0.014 0.327 H7 C4 #6 C1 5 1 20 0 111.897 0.897 0.003 0.000 0.069 H5 C4 #6 H6 5 1 5 0 107.808 -1.028 0.003 -0.001 0.115 H6 C4 #6 H5 5 1 5 0 107.808 -1.028 0.003 -0.001 0.115 H5 C4 #6 H7 5 1 5 0 107.390 -1.446 0.003 -0.001 0.115 H7 C4 #6 H5 5 1 5 0 107.390 -1.446 0.003 -0.001 0.115 H6 C4 #6 H7 5 1 5 0 107.761 -1.075 0.003 -0.001 0.115 H7 C4 #6 H6 5 1 5 0 107.761 -1.075 0.003 -0.001 0.115 N1 C5 #7 C6 10 37 37 0 120.465 2.547 -0.002 -0.003 0.300 C6 C5 #7 N1 37 37 10 0 120.465 2.547 0.027 0.052 0.300 N1 C5 #7 C10 10 37 37 0 120.684 2.766 -0.002 -0.004 0.300 C10 C5 #7 N1 37 37 10 0 120.684 2.766 0.025 0.053 0.300 C6 C5 #7 C10 37 37 37 0 118.851 -1.126 0.027 0.031 -0.411 C10 C5 #7 C6 37 37 37 0 118.851 -1.126 0.025 0.030 -0.411 C5 C6 #8 C7 37 37 37 0 120.595 0.618 0.027 -0.017 -0.411 C7 C6 #8 C5 37 37 37 0 120.595 0.618 0.024 -0.015 -0.411 C5 C6 #8 H8 37 37 5 0 120.674 0.103 0.027 0.002 0.250 H8 C6 #8 C5 5 37 37 0 120.674 0.103 0.003 0.000 0.279 C7 C6 #8 H8 37 37 5 0 118.727 -1.844 0.024 -0.027 0.250 H8 C6 #8 C7 5 37 37 0 118.727 -1.844 0.003 -0.004 0.279 C6 C7 #9 C8 37 37 37 0 120.036 0.059 0.024 -0.001 -0.411 C8 C7 #9 C6 37 37 37 0 120.036 0.059 0.019 -0.001 -0.411 C6 C7 #9 H9 37 37 5 0 119.944 -0.627 0.024 -0.009 0.250 H9 C7 #9 C6 5 37 37 0 119.944 -0.627 0.003 -0.001 0.279 C8 C7 #9 H9 37 37 5 0 120.019 -0.552 0.019 -0.007 0.250 H9 C7 #9 C8 5 37 37 0 120.019 -0.552 0.003 -0.001 0.279 C7 C8 #10 C9 37 37 37 0 119.856 -0.121 0.019 0.002 -0.411 C9 C8 #10 C7 37 37 37 0 119.856 -0.121 0.019 0.002 -0.411 C7 C8 #10 H10 37 37 5 0 120.105 -0.466 0.019 -0.006 0.250 H10 C8 #10 C7 5 37 37 0 120.105 -0.466 0.003 -0.001 0.279 C9 C8 #10 H10 37 37 5 0 120.038 -0.533 0.019 -0.006 0.250 H10 C8 #10 C9 5 37 37 0 120.038 -0.533 0.003 -0.001 0.279 C8 C9 #11 C10 37 37 37 0 120.113 0.136 0.019 -0.003 -0.411 C10 C9 #11 C8 37 37 37 0 120.113 0.136 0.024 -0.003 -0.411 C8 C9 #11 H11 37 37 5 0 120.092 -0.479 0.019 -0.006 0.250 H11 C9 #11 C8 5 37 37 0 120.092 -0.479 0.003 -0.001 0.279 C10 C9 #11 H11 37 37 5 0 119.794 -0.777 0.024 -0.012 0.250 H11 C9 #11 C10 5 37 37 0 119.794 -0.777 0.003 -0.002 0.279 C5 C10 #12 C9 37 37 37 0 120.548 0.571 0.025 -0.015 -0.411 C9 C10 #12 C5 37 37 37 0 120.548 0.571 0.024 -0.014 -0.411 C5 C10 #12 H12 37 37 5 0 120.899 0.328 0.025 0.005 0.250 H12 C10 #12 C5 5 37 37 0 120.899 0.328 0.004 0.001 0.279 C9 C10 #12 H12 37 37 5 0 118.554 -2.017 0.024 -0.030 0.250 H12 C10 #12 C9 5 37 37 0 118.554 -2.017 0.004 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3636 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C2 C5 #7 8 10 3 37 1.013 0.000 -0.020 N2 N1 C5 C2 #4 8 10 37 3 -1.272 -0.001 -0.020 C2 N1 C5 N2 #2 3 10 37 8 1.399 -0.001 -0.020 N1 N2 C1 H1 #14 10 8 20 23 -60.739 0.000 0.000 N1 N2 H1 C1 #3 10 8 23 20 65.526 0.000 0.000 C1 N2 H1 N1 #1 20 8 23 10 -72.579 0.000 0.000 N1 C2 C1 O1 #13 10 3 20 7 0.132 0.000 0.129 N1 C2 O1 C1 #3 10 3 7 20 -0.187 0.000 0.129 C1 C2 O1 N1 #1 20 3 7 10 0.194 0.000 0.129 N1 C5 C6 C10 #12 10 37 37 37 0.058 0.000 0.035 N1 C5 C10 C6 #8 10 37 37 37 -0.058 0.000 0.035 C6 C5 C10 N1 #1 37 37 37 10 0.000 0.000 0.035 C5 C6 C7 H8 #21 37 37 37 5 -0.694 0.000 0.015 C5 C6 H8 C7 #9 37 37 5 37 0.695 0.000 0.015 C7 C6 H8 C5 #7 37 37 5 37 -0.681 0.000 0.015 C6 C7 C8 H9 #22 37 37 37 5 -0.274 0.000 0.015 C6 C7 H9 C8 #10 37 37 5 37 0.274 0.000 0.015 C8 C7 H9 C6 #8 37 37 5 37 -0.274 0.000 0.015 C7 C8 C9 H10 #23 37 37 37 5 -0.239 0.000 0.015 C7 C8 H10 C9 #11 37 37 5 37 0.239 0.000 0.015 C9 C8 H10 C7 #9 37 37 5 37 -0.239 0.000 0.015 C8 C9 C10 H11 #24 37 37 37 5 -0.112 0.000 0.015 C8 C9 H11 C10 #12 37 37 5 37 0.112 0.000 0.015 C10 C9 H11 C8 #10 37 37 5 37 -0.112 0.000 0.015 C5 C10 C9 H12 #25 37 37 37 5 0.000 0.000 0.015 C5 C10 H12 C9 #11 37 37 5 37 0.000 0.000 0.015 C9 C10 H12 C5 #7 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0011 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 C2 10 8 20 3 4 1.607 0.299 0.000 0.000 0.300 N1 N2 #2 C1 #3 C3 10 8 20 1 0 -113.942 0.341 0.000 0.000 0.350 N1 N2 #2 C1 #3 C4 10 8 20 1 0 117.531 0.349 0.000 0.000 0.350 N1 C2 #4 C1 #3 N2 10 3 20 8 4 -1.672 -0.299 0.000 0.000 -0.300 N1 C2 #4 C1 #3 C3 10 3 20 1 0 110.684 -0.283 0.000 0.000 -0.300 N1 C2 #4 C1 #3 C4 10 3 20 1 0 -114.945 -0.295 0.000 0.000 -0.300 N1 C5 #7 C6 #8 C7 10 37 37 37 0 179.743 0.000 0.000 7.000 0.000 N1 C5 #7 C6 #8 H8 10 37 37 5 0 -1.064 0.002 0.000 7.000 0.000 N1 C5 #7 C10 #12 C9 10 37 37 37 0 -179.706 0.000 0.000 7.000 0.000 N1 C5 #7 C10 #12 H12 10 37 37 5 0 0.251 0.000 0.000 7.000 0.000 N2 N1 #1 C2 #4 C1 8 10 3 20 4 1.793 0.006 0.000 6.000 0.000 N2 N1 #1 C2 #4 O1 8 10 3 7 0 -178.019 0.007 0.000 6.000 0.000 N2 N1 #1 C5 #7 C6 8 10 37 37 0 -3.024 0.017 0.000 6.000 0.000 N2 N1 #1 C5 #7 C10 8 10 37 37 0 177.043 0.016 0.000 6.000 0.000 N2 C1 #3 C2 #4 O1 8 20 3 7 0 178.134 0.001 0.000 0.400 0.400 N2 C1 #3 C3 #5 H2 8 20 1 5 0 170.163 0.023 0.000 0.000 0.350 N2 C1 #3 C3 #5 H3 8 20 1 5 0 50.369 0.022 0.000 0.000 0.350 N2 C1 #3 C3 #5 H4 8 20 1 5 0 -70.103 0.024 0.000 0.000 0.350 N2 C1 #3 C4 #6 H5 8 20 1 5 0 -171.022 0.019 0.000 0.000 0.350 N2 C1 #3 C4 #6 H6 8 20 1 5 0 69.226 0.020 0.000 0.000 0.350 N2 C1 #3 C4 #6 H7 8 20 1 5 0 -51.303 0.018 0.000 0.000 0.350 C1 N2 #2 N1 #1 C2 20 8 10 3 4 -1.843 0.000 0.000 0.000 0.000 C1 N2 #2 N1 #1 C5 20 8 10 37 0 179.442 0.000 0.000 0.000 0.000 C1 C2 #4 N1 #1 C5 20 3 10 37 0 -179.619 0.000 0.000 6.000 0.000 C2 N1 #1 N2 #2 H1 3 10 8 23 0 112.521 0.000 0.000 0.000 0.000 C2 N1 #1 C5 #7 C6 3 10 37 37 0 178.750 0.003 0.000 6.000 0.000 C2 N1 #1 C5 #7 C10 3 10 37 37 0 -1.183 0.003 0.000 6.000 0.000 C2 C1 #3 N2 #2 H1 3 20 8 23 0 -105.655 0.303 0.000 0.000 0.350 C2 C1 #3 C3 #5 H2 3 20 1 5 0 73.682 0.043 0.000 0.000 0.350 C2 C1 #3 C3 #5 H3 3 20 1 5 0 -46.113 0.044 0.000 0.000 0.350 C2 C1 #3 C3 #5 H4 3 20 1 5 0 -166.585 0.041 0.000 0.000 0.350 C2 C1 #3 C4 #6 H5 3 20 1 5 0 -74.009 0.045 0.000 0.000 0.350 C2 C1 #3 C4 #6 H6 3 20 1 5 0 166.239 0.043 0.000 0.000 0.350 C2 C1 #3 C4 #6 H7 3 20 1 5 0 45.709 0.047 0.000 0.000 0.350 C3 C1 #3 N2 #2 H1 1 20 8 23 0 138.797 0.272 0.000 0.000 0.350 C3 C1 #3 C2 #4 O1 1 20 3 7 0 -69.510 0.375 0.000 0.400 0.400 C3 C1 #3 C4 #6 H5 1 20 1 5 0 61.199 0.000 0.000 0.000 0.350 C3 C1 #3 C4 #6 H6 1 20 1 5 0 -58.553 0.001 0.000 0.000 0.350 C3 C1 #3 C4 #6 H7 1 20 1 5 0 -179.083 0.000 0.000 0.000 0.350 C4 C1 #3 N2 #2 H1 1 20 8 23 0 10.270 0.325 0.000 0.000 0.350 C4 C1 #3 C2 #4 O1 1 20 3 7 0 64.861 0.334 0.000 0.400 0.400 C4 C1 #3 C3 #5 H2 1 20 1 5 0 -61.644 0.001 0.000 0.000 0.350 C4 C1 #3 C3 #5 H3 1 20 1 5 0 178.562 0.000 0.000 0.000 0.350 C4 C1 #3 C3 #5 H4 1 20 1 5 0 58.090 0.001 0.000 0.000 0.350 C5 N1 #1 N2 #2 H1 37 10 8 23 0 -66.195 0.000 0.000 0.000 0.000 C5 N1 #1 C2 #4 O1 37 10 3 7 0 0.569 0.001 0.000 6.000 0.000 C5 C6 #8 C7 #9 C8 37 37 37 37 0 0.068 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 H9 37 37 37 5 0 179.752 0.000 0.000 7.000 0.000 C5 C10 #12 C9 #11 C8 37 37 37 37 0 -0.142 0.000 0.000 7.000 0.000 C5 C10 #12 C9 #11 H11 37 37 37 5 0 179.987 0.000 0.000 7.000 0.000 C6 C5 #7 C10 #12 C9 37 37 37 37 0 0.360 0.000 0.000 7.000 0.000 C6 C5 #7 C10 #12 H12 37 37 37 5 0 -179.683 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 C9 37 37 37 37 0 0.154 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 H10 37 37 37 5 0 179.879 0.000 0.000 7.000 0.000 C7 C6 #8 C5 #7 C10 37 37 37 37 0 -0.323 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.118 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H11 37 37 37 5 0 179.752 0.000 0.000 7.000 0.000 C8 C7 #9 C6 #8 H8 37 37 37 5 0 -179.140 0.002 0.000 7.000 0.000 C8 C9 #11 C10 #12 H12 37 37 37 5 0 179.899 0.000 0.000 7.000 0.000 C9 C8 #10 C7 #9 H9 37 37 37 5 0 -179.529 0.000 0.000 7.000 0.000 C10 C5 #7 C6 #8 H8 37 37 37 5 0 178.870 0.003 0.000 7.000 0.000 C10 C9 #11 C8 #10 H10 37 37 37 5 0 -179.842 0.000 0.000 7.000 0.000 H8 C6 #8 C7 #9 H9 5 37 37 5 0 0.544 0.001 0.000 7.000 0.000 H9 C7 #9 C8 #10 H10 5 37 37 5 0 0.195 0.000 0.000 7.000 0.000 H10 C8 #10 C9 #11 H11 5 37 37 5 0 0.028 0.000 0.000 7.000 0.000 H11 C9 #11 C10 #12 H12 5 37 37 5 0 0.029 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.1774 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 46.774 21.072 44.524 -23.453 25.272 0.430 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 N1 #1 3.093 0.511 1.155 -0.644 0.000 3.914 0.070 C4 #6 N1 #1 3.136 0.406 0.995 -0.589 0.000 3.914 0.070 C5 #7 C1 #3 3.396 0.175 0.610 -0.435 2.220 4.075 0.067 C5 #7 C3 #5 4.391 -0.056 0.025 -0.081 0.000 4.075 0.067 C5 #7 C4 #6 4.448 -0.054 0.021 -0.075 0.000 4.075 0.067 C6 #8 N2 #2 2.968 1.747 2.891 -1.144 7.161 4.115 0.069 C6 #8 C1 #3 4.240 -0.063 0.040 -0.103 -3.049 4.075 0.067 C6 #8 C2 #4 3.739 -0.033 0.209 -0.242 -5.689 4.095 0.067 C7 #9 N1 #1 3.705 -0.034 0.210 -0.245 1.672 4.055 0.068 C7 #9 N2 #2 4.365 -0.062 0.032 -0.094 6.528 4.115 0.069 C8 #10 N1 #1 4.201 -0.065 0.043 -0.108 1.968 4.055 0.068 C8 #10 C5 #7 2.808 3.783 5.581 -1.798 -1.529 4.193 0.068 C9 #11 N1 #1 3.705 -0.034 0.210 -0.245 1.671 4.055 0.068 C9 #11 C2 #4 4.450 -0.055 0.023 -0.078 -6.387 4.095 0.067 C9 #11 C6 #8 2.786 4.082 5.971 -1.889 1.976 4.193 0.068 C10 #12 N2 #2 3.761 -0.036 0.213 -0.249 5.671 4.115 0.069 C10 #12 C1 #3 4.322 -0.059 0.031 -0.090 -2.992 4.075 0.067 C10 #12 C2 #4 3.055 1.116 2.008 -0.892 -6.942 4.095 0.067 C10 #12 C7 #9 2.788 4.057 5.939 -1.882 1.975 4.193 0.068 O1 #13 N2 #2 3.281 0.063 0.415 -0.352 24.657 3.805 0.067 O1 #13 C3 #5 3.341 -0.004 0.277 -0.281 0.000 3.747 0.067 O1 #13 C4 #6 3.319 0.006 0.299 -0.293 0.000 3.747 0.067 O1 #13 C5 #7 3.176 0.282 0.756 -0.474 -5.148 3.916 0.061 O1 #13 C10 #12 3.181 0.274 0.744 -0.469 8.787 3.916 0.061 H1 #14 C2 #4 2.699 0.129 0.370 -0.242 18.822 3.299 0.033 H1 #14 C3 #5 3.313 -0.033 0.029 -0.061 0.000 3.276 0.033 H1 #14 C4 #6 2.544 0.316 0.656 -0.340 0.000 3.276 0.033 H1 #14 C5 #7 2.796 0.113 0.337 -0.224 3.686 3.403 0.031 H1 #14 C6 #8 3.017 0.003 0.140 -0.137 -5.847 3.403 0.031 H2 #15 N1 #1 3.818 -0.026 0.012 -0.038 0.000 3.563 0.030 H2 #15 N2 #2 3.440 -0.022 0.062 -0.084 0.000 3.667 0.028 H2 #15 C2 #4 2.953 0.122 0.333 -0.211 0.000 3.633 0.027 H2 #15 C4 #6 2.817 0.238 0.513 -0.275 0.000 3.599 0.028 H2 #15 O1 #13 3.357 -0.035 0.027 -0.062 0.000 3.280 0.036 H3 #16 N1 #1 3.069 0.030 0.187 -0.157 0.000 3.563 0.030 H3 #16 N2 #2 2.707 0.528 0.923 -0.395 0.000 3.667 0.028 H3 #16 C2 #4 2.768 0.346 0.665 -0.320 0.000 3.633 0.027 H3 #16 C4 #6 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028 H3 #16 O1 #13 3.478 -0.032 0.017 -0.049 0.000 3.280 0.036 H4 #17 N1 #1 3.806 -0.026 0.013 -0.039 0.000 3.563 0.030 H4 #17 N2 #2 2.847 0.267 0.553 -0.286 0.000 3.667 0.028 H4 #17 C2 #4 3.510 -0.026 0.042 -0.069 0.000 3.633 0.027 H4 #17 C4 #6 2.797 0.266 0.554 -0.288 0.000 3.599 0.028 H5 #18 N1 #1 3.857 -0.025 0.011 -0.035 0.000 3.563 0.030 H5 #18 N2 #2 3.449 -0.023 0.060 -0.083 0.000 3.667 0.028 H5 #18 C2 #4 2.960 0.117 0.325 -0.208 0.000 3.633 0.027 H5 #18 C3 #5 2.813 0.243 0.520 -0.277 0.000 3.599 0.028 H5 #18 O1 #13 3.340 -0.036 0.029 -0.064 0.000 3.280 0.036 H5 #18 H2 #15 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022 H6 #19 N1 #1 3.839 -0.025 0.011 -0.036 0.000 3.563 0.030 H6 #19 N2 #2 2.854 0.257 0.539 -0.282 0.000 3.667 0.028 H6 #19 C2 #4 3.512 -0.026 0.042 -0.068 0.000 3.633 0.027 H6 #19 C3 #5 2.801 0.261 0.546 -0.286 0.000 3.599 0.028 H6 #19 H1 #14 2.751 -0.021 0.025 -0.047 0.000 2.792 0.021 H6 #19 H4 #17 2.610 0.007 0.107 -0.100 0.000 2.970 0.022 H7 #20 N1 #1 3.142 0.006 0.141 -0.135 0.000 3.563 0.030 H7 #20 N2 #2 2.729 0.478 0.854 -0.375 0.000 3.667 0.028 H7 #20 C2 #4 2.770 0.343 0.661 -0.318 0.000 3.633 0.027 H7 #20 C3 #5 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028 H7 #20 O1 #13 3.438 -0.033 0.020 -0.053 0.000 3.280 0.036 H7 #20 H1 #14 2.422 0.015 0.122 -0.107 0.000 2.792 0.021 H8 #21 N1 #1 2.675 0.456 0.836 -0.380 -2.303 3.563 0.030 H8 #21 N2 #2 2.661 0.653 1.094 -0.441 -10.632 3.667 0.028 H8 #21 C8 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H8 #21 C9 #11 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H8 #21 C10 #12 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H8 #21 H1 #14 2.593 -0.015 0.053 -0.068 6.784 2.792 0.021 H9 #22 C5 #7 3.414 -0.006 0.091 -0.098 1.262 3.793 0.025 H9 #22 C9 #11 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H9 #22 C10 #12 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H9 #22 H8 #21 2.463 0.064 0.210 -0.146 2.230 2.970 0.022 H10 #23 C5 #7 3.895 -0.024 0.017 -0.041 1.477 3.793 0.025 H10 #23 C6 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H10 #23 C10 #12 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H10 #23 H9 #22 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H11 #24 C5 #7 3.411 -0.006 0.092 -0.098 1.263 3.793 0.025 H11 #24 C6 #8 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H11 #24 C7 #9 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H11 #24 H10 #23 2.482 0.053 0.192 -0.138 2.213 2.970 0.022 H12 #25 N1 #1 2.682 0.441 0.815 -0.374 -2.297 3.563 0.030 H12 #25 C2 #4 2.796 0.300 0.600 -0.300 10.099 3.633 0.027 H12 #25 C6 #8 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H12 #25 C7 #9 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H12 #25 C8 #10 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H12 #25 O1 #13 2.511 0.425 0.833 -0.408 -11.084 3.280 0.036 H12 #25 H11 #24 2.458 0.067 0.214 -0.148 2.234 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHOXYSILANE (AT 110 DEG.K) 981051414 New Structure Name/Conformational Index: FUTZEZ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI O1 #2 OR C1 #3 CR H1 #4 HSI H2 #5 HSI H3 #6 HC H4 #7 HC H2B #8 HSI H4B #9 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 O1 #2 6 C1 #3 1 H1 #4 5 H2 #5 5 H3 #6 5 H4 #7 5 H2B #8 5 H4B #9 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 O1 #2 0.000 C1 #3 0.000 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 H4 #7 0.000 H2B #8 0.000 H4B #9 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.897 O1 #2 -0.577 C1 #3 0.280 H1 #4 -0.200 H2 #5 -0.200 H3 #6 0.000 H4 #7 0.000 H2B #8 -0.200 H4B #9 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -8.61144 Bond Stretching 0.01232 Angle Bending 0.58178 Out-of-Plane Bending 0.00000 Stretch-Bend 0.01180 Bond Torsion Rotatable Bonds 0.00085 Ring Bonds 0.00000 Total Torsion 0.00085 Nonbonded vdW Repulsion 5.43940 vdW Attraction -2.29051 Net vdW 3.14889 Electrostatic -12.36706 RMS gradient = 8.94E-03 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 O1 #2 19 6 0 1.663 1.660 0.003 0.003 4.661 SI1 #1 H1 #4 19 5 0 1.482 1.485 -0.003 0.001 2.254 SI1 #1 H2 #5 19 5 0 1.483 1.485 -0.002 0.000 2.254 SI1 #1 H2B #8 19 5 0 1.483 1.485 -0.002 0.000 2.254 O1 #2 C1 #3 6 1 0 1.418 1.418 0.000 0.000 5.047 C1 #3 H3 #6 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #3 H4 #7 1 5 0 1.096 1.093 0.003 0.003 4.766 C1 #3 H4B #9 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 0.0123 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 SI1 #1 H1 6 19 5 0 109.751 109.677 0.074 0.000 0.520 O1 SI1 #1 H2 6 19 5 0 109.094 109.677 -0.583 0.004 0.520 O1 SI1 #1 H2B 6 19 5 0 109.094 109.677 -0.583 0.004 0.520 H1 SI1 #1 H2 5 19 5 0 109.949 108.699 1.250 0.009 0.258 H1 SI1 #1 H2B 5 19 5 0 109.949 108.699 1.250 0.009 0.258 H2 SI1 #1 H2B 5 19 5 0 108.982 108.699 0.283 0.000 0.258 SI1 O1 #2 C1 19 6 1 0 118.275 114.943 3.332 0.260 1.093 O1 C1 #3 H3 6 1 5 0 108.111 108.577 -0.466 0.004 0.781 O1 C1 #3 H4 6 1 5 0 111.303 108.577 2.726 0.125 0.781 O1 C1 #3 H4B 6 1 5 0 111.303 108.577 2.726 0.125 0.781 H3 C1 #3 H4 5 1 5 0 107.873 108.836 -0.963 0.011 0.516 H3 C1 #3 H4B 5 1 5 0 107.873 108.836 -0.963 0.011 0.516 H4 C1 #3 H4B 5 1 5 0 110.228 108.836 1.392 0.022 0.516 TOTAL ANGLE STRAIN ENERGY = 0.5818 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 SI1 #1 H1 6 19 5 0 109.751 0.074 0.003 0.000 0.150 O1 SI1 #1 H2 6 19 5 0 109.094 -0.583 0.003 -0.001 0.150 O1 SI1 #1 H2B 6 19 5 0 109.094 -0.583 0.003 -0.001 0.150 SI1 O1 #2 C1 19 6 1 0 118.275 3.332 0.003 0.013 0.500 C1 O1 #2 SI1 1 6 19 0 118.275 3.332 0.000 0.000 0.300 O1 C1 #3 H3 6 1 5 0 108.111 -0.466 0.000 0.000 0.436 H3 C1 #3 O1 5 1 6 0 108.111 -0.466 0.002 0.000 0.013 O1 C1 #3 H4 6 1 5 0 111.303 2.726 0.000 0.000 0.436 H4 C1 #3 O1 5 1 6 0 111.303 2.726 0.003 0.000 0.013 O1 C1 #3 H4B 6 1 5 0 111.303 2.726 0.000 0.000 0.436 H4B C1 #3 O1 5 1 6 0 111.303 2.726 0.003 0.000 0.013 H3 C1 #3 H4 5 1 5 0 107.873 -0.963 0.002 0.000 0.115 H4 C1 #3 H3 5 1 5 0 107.873 -0.963 0.003 -0.001 0.115 H3 C1 #3 H4B 5 1 5 0 107.873 -0.963 0.002 0.000 0.115 H4B C1 #3 H3 5 1 5 0 107.873 -0.963 0.003 -0.001 0.115 H4 C1 #3 H4B 5 1 5 0 110.228 1.392 0.003 0.001 0.115 H4B C1 #3 H4 5 1 5 0 110.228 1.392 0.003 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0118 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 O1 #2 C1 #3 H3 19 6 1 5 0 180.000 0.000 0.000 0.000 0.200 SI1 O1 #2 C1 #3 H4 19 6 1 5 0 61.697 0.000 0.000 0.000 0.200 SI1 O1 #2 C1 #3 H4B 19 6 1 5 0 -61.697 0.000 0.000 0.000 0.200 C1 O1 #2 SI1 #1 H1 1 6 19 5 0 180.000 0.000 0.000 0.000 0.150 C1 O1 #2 SI1 #1 H2 1 6 19 5 0 -59.476 0.000 0.000 0.000 0.150 C1 O1 #2 SI1 #1 H2B 1 6 19 5 0 59.476 0.000 0.000 0.000 0.150 TOTAL TORSION STRAIN ENERGY = 0.0008 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -9.217 3.149 5.439 -2.291 -12.367 0.001 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #4 C1 #3 3.877 -0.024 0.011 -0.034 -3.551 3.599 0.028 H2 #5 C1 #3 3.114 0.023 0.167 -0.144 -4.408 3.599 0.028 H3 #6 SI1 #1 3.572 0.090 0.309 -0.220 0.000 4.290 0.033 H4 #7 SI1 #1 2.924 1.560 2.350 -0.790 0.000 4.290 0.033 H4 #7 H2 #5 2.830 -0.019 0.040 -0.059 0.000 2.970 0.022 H2B #8 C1 #3 3.114 0.023 0.167 -0.144 -4.408 3.599 0.028 H4B #9 SI1 #1 2.924 1.560 2.350 -0.790 0.000 4.290 0.033 H4B #9 H2B #8 2.830 -0.019 0.040 -0.059 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6,8,9-TRIACETOXY-2,3,4-TRIAZATETRACYCLO(3.3.1.0-2,4-.0-3,7- 981051414 New Structure Name/Conformational Index: FUVDOP RING 1 HAS 4 SUBRINGS SUBRING 3 IS A 3-MEMBERED RING PI PAIR ON SP2-N 7 PI PAIR ON SP2-N 9 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 8 PI PAIR ON SP2-N 7 SUBRING 2 has 4 PI electrons PI PAIR ON SP2-N 8 PI PAIR ON SP2-N 9 SUBRING 4 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=O O2 #2 OC=O O3 #3 OC=O O4 #4 O=CO O5 #5 O=CO O6 #6 O=CO N1 #7 NR N2 #8 NR N3 #9 NR C1 #10 CR C2 #11 CR C3 #12 CR C4 #13 CR C5 #14 CR C6 #15 CR C7 #16 COO C8 #17 COO C9 #18 COO C10 #19 CR C11 #20 CR C12 #21 CR H1 #22 HC H2 #23 HC H3 #24 HC H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HC H11 #32 HC H12 #33 HC H13 #34 HC H14 #35 HC H15 #36 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 O3 #3 6 O4 #4 7 O5 #5 7 O6 #6 7 N1 #7 8 N2 #8 8 N3 #9 8 C1 #10 1 C2 #11 1 C3 #12 1 C4 #13 1 C5 #14 1 C6 #15 1 C7 #16 3 C8 #17 3 C9 #18 3 C10 #19 1 C11 #20 1 C12 #21 1 H1 #22 5 H2 #23 5 H3 #24 5 H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 5 H11 #32 5 H12 #33 5 H13 #34 5 H14 #35 5 H15 #36 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 O6 #6 0.000 N1 #7 0.000 N2 #8 0.000 N3 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 C11 #20 0.000 C12 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 H15 #36 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.430 O2 #2 -0.430 O3 #3 -0.430 O4 #4 -0.570 O5 #5 -0.570 O6 #6 -0.570 N1 #7 -0.270 N2 #8 -0.270 N3 #9 -0.270 C1 #10 0.280 C2 #11 0.270 C3 #12 0.280 C4 #13 0.270 C5 #14 0.280 C6 #15 0.270 C7 #16 0.659 C8 #17 0.659 C9 #18 0.659 C10 #19 0.061 C11 #20 0.061 C12 #21 0.061 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 H15 #36 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 28.54772 Bond Stretching 2.66785 Angle Bending 20.76965 Out-of-Plane Bending 0.01356 Stretch-Bend 0.17911 Bond Torsion Rotatable Bonds -3.97830 Ring Bonds 3.68380 Total Torsion -0.29450 Nonbonded vdW Repulsion 68.52865 vdW Attraction -44.82197 Net vdW 23.70668 Electrostatic -18.49462 RMS gradient = 2.94E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #10 6 1 0 1.430 1.418 0.012 0.048 5.047 O1 #1 C7 #16 6 3 0 1.361 1.355 0.006 0.013 5.801 O2 #2 C3 #12 6 1 0 1.430 1.418 0.012 0.048 5.047 O2 #2 C8 #17 6 3 0 1.360 1.355 0.005 0.012 5.801 O3 #3 C5 #14 6 1 0 1.430 1.418 0.012 0.049 5.047 O3 #3 C9 #18 6 3 0 1.360 1.355 0.005 0.012 5.801 O4 #4 C7 #16 7 3 0 1.221 1.222 -0.001 0.000 12.950 O5 #5 C8 #17 7 3 0 1.221 1.222 -0.001 0.000 12.950 O6 #6 C9 #18 7 3 0 1.221 1.222 -0.001 0.000 12.950 N1 #7 N2 #8 8 8 0 1.452 1.420 0.032 0.230 3.264 N1 #7 N3 #9 8 8 0 1.452 1.420 0.032 0.230 3.264 N1 #7 C2 #11 8 1 0 1.481 1.451 0.030 0.308 5.084 N2 #8 N3 #9 8 8 0 1.452 1.420 0.032 0.230 3.264 N2 #8 C4 #13 8 1 0 1.481 1.451 0.030 0.309 5.084 N3 #9 C6 #15 8 1 0 1.481 1.451 0.030 0.309 5.084 C1 #10 C2 #11 1 1 0 1.531 1.508 0.023 0.151 4.258 C1 #10 C6 #15 1 1 0 1.527 1.508 0.019 0.112 4.258 C1 #10 H1 #22 1 5 0 1.100 1.093 0.007 0.019 4.766 C2 #11 C3 #12 1 1 0 1.527 1.508 0.019 0.111 4.258 C2 #11 H2 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #12 C4 #13 1 1 0 1.531 1.508 0.023 0.150 4.258 C3 #12 H3 #24 1 5 0 1.101 1.093 0.008 0.019 4.766 C4 #13 C5 #14 1 1 0 1.527 1.508 0.019 0.112 4.258 C4 #13 H4 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #14 C6 #15 1 1 0 1.531 1.508 0.023 0.151 4.258 C5 #14 H5 #26 1 5 0 1.100 1.093 0.007 0.019 4.766 C6 #15 H6 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #16 C10 #19 3 1 0 1.497 1.492 0.005 0.008 4.190 C8 #17 C11 #20 3 1 0 1.497 1.492 0.005 0.009 4.190 C9 #18 C12 #21 3 1 0 1.497 1.492 0.005 0.008 4.190 C10 #19 H7 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #19 H8 #29 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #19 H9 #30 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #20 H10 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #20 H11 #32 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #20 H12 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #21 H13 #34 1 5 0 1.094 1.093 0.001 0.000 4.766 C12 #21 H14 #35 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #21 H15 #36 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.6678 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C7 1 6 3 0 115.124 108.055 7.069 0.961 0.923 C3 O2 #2 C8 1 6 3 0 115.121 108.055 7.066 0.960 0.923 C5 O3 #3 C9 1 6 3 0 115.123 108.055 7.068 0.961 0.923 N2 N1 #7 N3 8 8 8 3 60.001 60.000 0.001 0.000 0.230 N2 N1 #7 C2 8 8 1 0 107.281 105.708 1.573 0.072 1.347 N3 N1 #7 C2 8 8 1 0 107.270 105.708 1.562 0.071 1.347 N1 N2 #8 N3 8 8 8 3 59.999 60.000 -0.001 0.000 0.230 N1 N2 #8 C4 8 8 1 0 107.267 105.708 1.559 0.071 1.347 N3 N2 #8 C4 8 8 1 0 107.279 105.708 1.571 0.072 1.347 N1 N3 #9 N2 8 8 8 3 60.000 60.000 0.000 0.000 0.230 N1 N3 #9 C6 8 8 1 0 107.282 105.708 1.574 0.072 1.347 N2 N3 #9 C6 8 8 1 0 107.274 105.708 1.566 0.072 1.347 O1 C1 #10 C2 6 1 1 0 116.401 108.133 8.268 1.401 0.992 O1 C1 #10 C6 6 1 1 0 112.054 108.133 3.921 0.325 0.992 O1 C1 #10 H1 6 1 5 0 108.907 108.577 0.330 0.002 0.781 C2 C1 #10 C6 1 1 1 0 99.370 109.608 -10.238 2.095 0.851 C2 C1 #10 H1 1 1 5 0 110.733 110.549 0.184 0.000 0.636 C6 C1 #10 H1 1 1 5 0 108.941 110.549 -1.608 0.036 0.636 N1 C2 #11 C1 8 1 1 0 102.291 108.290 -5.999 0.639 0.777 N1 C2 #11 C3 8 1 1 0 102.355 108.290 -5.935 0.625 0.777 N1 C2 #11 H2 8 1 5 0 113.066 110.297 2.769 0.108 0.653 C1 C2 #11 C3 1 1 1 0 114.268 109.608 4.660 0.392 0.851 C1 C2 #11 H2 1 1 5 0 112.455 110.549 1.906 0.050 0.636 C3 C2 #11 H2 1 1 5 0 111.648 110.549 1.099 0.017 0.636 O2 C3 #12 C2 6 1 1 0 112.054 108.133 3.921 0.325 0.992 O2 C3 #12 C4 6 1 1 0 116.405 108.133 8.272 1.402 0.992 O2 C3 #12 H3 6 1 5 0 108.905 108.577 0.328 0.002 0.781 C2 C3 #12 C4 1 1 1 0 99.373 109.608 -10.235 2.094 0.851 C2 C3 #12 H3 1 1 5 0 108.938 110.549 -1.611 0.037 0.636 C4 C3 #12 H3 1 1 5 0 110.730 110.549 0.181 0.000 0.636 N2 C4 #13 C3 8 1 1 0 102.291 108.290 -5.999 0.639 0.777 N2 C4 #13 C5 8 1 1 0 102.352 108.290 -5.938 0.626 0.777 N2 C4 #13 H4 8 1 5 0 113.062 110.297 2.765 0.107 0.653 C3 C4 #13 C5 1 1 1 0 114.268 109.608 4.660 0.392 0.851 C3 C4 #13 H4 1 1 5 0 112.466 110.549 1.917 0.051 0.636 C5 C4 #13 H4 1 1 5 0 111.643 110.549 1.094 0.017 0.636 O3 C5 #14 C4 6 1 1 0 112.051 108.133 3.918 0.325 0.992 O3 C5 #14 C6 6 1 1 0 116.402 108.133 8.269 1.401 0.992 O3 C5 #14 H5 6 1 5 0 108.900 108.577 0.323 0.002 0.781 C4 C5 #14 C6 1 1 1 0 99.375 109.608 -10.233 2.093 0.851 C4 C5 #14 H5 1 1 5 0 108.944 110.549 -1.605 0.036 0.636 C6 C5 #14 H5 1 1 5 0 110.734 110.549 0.185 0.000 0.636 N3 C6 #15 C1 8 1 1 0 102.352 108.290 -5.938 0.625 0.777 N3 C6 #15 C5 8 1 1 0 102.287 108.290 -6.003 0.640 0.777 N3 C6 #15 H6 8 1 5 0 113.071 110.297 2.774 0.108 0.653 C1 C6 #15 C5 1 1 1 0 114.266 109.608 4.658 0.392 0.851 C1 C6 #15 H6 1 1 5 0 111.645 110.549 1.096 0.017 0.636 C5 C6 #15 H6 1 1 5 0 112.462 110.549 1.913 0.050 0.636 O1 C7 #16 O4 6 3 7 0 125.268 124.425 0.843 0.018 1.155 O1 C7 #16 C10 6 3 1 0 110.040 109.716 0.324 0.002 1.043 O4 C7 #16 C10 7 3 1 0 124.687 124.410 0.277 0.002 0.938 O2 C8 #17 O5 6 3 7 0 125.278 124.425 0.853 0.018 1.155 O2 C8 #17 C11 6 3 1 0 110.041 109.716 0.325 0.002 1.043 O5 C8 #17 C11 7 3 1 0 124.676 124.410 0.266 0.001 0.938 O3 C9 #18 O6 6 3 7 0 125.274 124.425 0.849 0.018 1.155 O3 C9 #18 C12 6 3 1 0 110.042 109.716 0.326 0.002 1.043 O6 C9 #18 C12 7 3 1 0 124.680 124.410 0.270 0.001 0.938 C7 C10 #19 H7 3 1 5 0 109.356 108.385 0.971 0.013 0.650 C7 C10 #19 H8 3 1 5 0 109.857 108.385 1.472 0.031 0.650 C7 C10 #19 H9 3 1 5 0 109.762 108.385 1.377 0.027 0.650 H7 C10 #19 H8 5 1 5 0 108.463 108.836 -0.373 0.002 0.516 H7 C10 #19 H9 5 1 5 0 108.769 108.836 -0.067 0.000 0.516 H8 C10 #19 H9 5 1 5 0 110.601 108.836 1.765 0.035 0.516 C8 C11 #20 H10 3 1 5 0 109.363 108.385 0.978 0.014 0.650 C8 C11 #20 H11 3 1 5 0 109.853 108.385 1.468 0.030 0.650 C8 C11 #20 H12 3 1 5 0 109.760 108.385 1.375 0.027 0.650 H10 C11 #20 H11 5 1 5 0 108.462 108.836 -0.374 0.002 0.516 H10 C11 #20 H12 5 1 5 0 108.773 108.836 -0.063 0.000 0.516 H11 C11 #20 H12 5 1 5 0 110.598 108.836 1.762 0.035 0.516 C9 C12 #21 H13 3 1 5 0 109.360 108.385 0.975 0.013 0.650 C9 C12 #21 H14 3 1 5 0 109.851 108.385 1.466 0.030 0.650 C9 C12 #21 H15 3 1 5 0 109.763 108.385 1.378 0.027 0.650 H13 C12 #21 H14 5 1 5 0 108.459 108.836 -0.377 0.002 0.516 H13 C12 #21 H15 5 1 5 0 108.772 108.836 -0.064 0.000 0.516 H14 C12 #21 H15 5 1 5 0 110.604 108.836 1.768 0.035 0.516 TOTAL ANGLE STRAIN ENERGY = 20.7696 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C7 1 6 3 0 115.124 7.069 0.012 -0.032 -0.153 C7 O1 #1 C1 3 6 1 0 115.124 7.069 0.006 0.025 0.252 C3 O2 #2 C8 1 6 3 0 115.121 7.066 0.012 -0.032 -0.153 C8 O2 #2 C3 3 6 1 0 115.121 7.066 0.005 0.025 0.252 C5 O3 #3 C9 1 6 3 0 115.123 7.068 0.012 -0.032 -0.153 C9 O3 #3 C5 3 6 1 0 115.123 7.068 0.005 0.024 0.252 N2 N1 #7 N3 8 8 8 5 60.001 0.001 0.032 0.000 0.300 N3 N1 #7 N2 8 8 8 5 60.001 0.001 0.032 0.000 0.300 N2 N1 #7 C2 8 8 1 0 107.281 1.573 0.032 0.038 0.300 C2 N1 #7 N2 1 8 8 0 107.281 1.573 0.030 0.035 0.300 N3 N1 #7 C2 8 8 1 0 107.270 1.562 0.032 0.038 0.300 C2 N1 #7 N3 1 8 8 0 107.270 1.562 0.030 0.035 0.300 N1 N2 #8 N3 8 8 8 5 59.999 -0.001 0.032 0.000 0.300 N3 N2 #8 N1 8 8 8 5 59.999 -0.001 0.032 0.000 0.300 N1 N2 #8 C4 8 8 1 0 107.267 1.559 0.032 0.038 0.300 C4 N2 #8 N1 1 8 8 0 107.267 1.559 0.030 0.035 0.300 N3 N2 #8 C4 8 8 1 0 107.279 1.571 0.032 0.038 0.300 C4 N2 #8 N3 1 8 8 0 107.279 1.571 0.030 0.035 0.300 N1 N3 #9 N2 8 8 8 5 60.000 0.000 0.032 0.000 0.300 N2 N3 #9 N1 8 8 8 5 60.000 0.000 0.032 0.000 0.300 N1 N3 #9 C6 8 8 1 0 107.282 1.574 0.032 0.038 0.300 C6 N3 #9 N1 1 8 8 0 107.282 1.574 0.030 0.036 0.300 N2 N3 #9 C6 8 8 1 0 107.274 1.566 0.032 0.038 0.300 C6 N3 #9 N2 1 8 8 0 107.274 1.566 0.030 0.035 0.300 O1 C1 #10 C2 6 1 1 0 116.401 8.268 0.012 0.101 0.417 C2 C1 #10 O1 1 1 6 0 116.401 8.268 0.023 0.082 0.173 O1 C1 #10 C6 6 1 1 0 112.054 3.921 0.012 0.048 0.417 C6 C1 #10 O1 1 1 6 0 112.054 3.921 0.019 0.033 0.173 O1 C1 #10 H1 6 1 5 0 108.907 0.330 0.012 0.004 0.436 H1 C1 #10 O1 5 1 6 0 108.907 0.330 0.007 0.000 0.013 C2 C1 #10 C6 1 1 1 0 99.370 -10.238 0.023 -0.120 0.206 C6 C1 #10 C2 1 1 1 0 99.370 -10.238 0.019 -0.103 0.206 C2 C1 #10 H1 1 1 5 0 110.733 0.184 0.023 0.002 0.227 H1 C1 #10 C2 5 1 1 0 110.733 0.184 0.007 0.000 0.070 C6 C1 #10 H1 1 1 5 0 108.941 -1.608 0.019 -0.018 0.227 H1 C1 #10 C6 5 1 1 0 108.941 -1.608 0.007 -0.002 0.070 N1 C2 #11 C1 8 1 1 0 102.291 -5.999 0.030 -0.127 0.282 C1 C2 #11 N1 1 1 8 0 102.291 -5.999 0.023 -0.047 0.136 N1 C2 #11 C3 8 1 1 0 102.355 -5.935 0.030 -0.126 0.282 C3 C2 #11 N1 1 1 8 0 102.355 -5.935 0.019 -0.039 0.136 N1 C2 #11 H2 8 1 5 0 113.066 2.769 0.030 0.074 0.358 H2 C2 #11 N1 5 1 8 0 113.066 2.769 0.001 0.000 0.027 C1 C2 #11 C3 1 1 1 0 114.268 4.660 0.023 0.055 0.206 C3 C2 #11 C1 1 1 1 0 114.268 4.660 0.019 0.047 0.206 C1 C2 #11 H2 1 1 5 0 112.455 1.906 0.023 0.025 0.227 H2 C2 #11 C1 5 1 1 0 112.455 1.906 0.001 0.000 0.070 C3 C2 #11 H2 1 1 5 0 111.648 1.099 0.019 0.012 0.227 H2 C2 #11 C3 5 1 1 0 111.648 1.099 0.001 0.000 0.070 O2 C3 #12 C2 6 1 1 0 112.054 3.921 0.012 0.048 0.417 C2 C3 #12 O2 1 1 6 0 112.054 3.921 0.019 0.033 0.173 O2 C3 #12 C4 6 1 1 0 116.405 8.272 0.012 0.101 0.417 C4 C3 #12 O2 1 1 6 0 116.405 8.272 0.023 0.081 0.173 O2 C3 #12 H3 6 1 5 0 108.905 0.328 0.012 0.004 0.436 H3 C3 #12 O2 5 1 6 0 108.905 0.328 0.008 0.000 0.013 C2 C3 #12 C4 1 1 1 0 99.373 -10.235 0.019 -0.103 0.206 C4 C3 #12 C2 1 1 1 0 99.373 -10.235 0.023 -0.120 0.206 C2 C3 #12 H3 1 1 5 0 108.938 -1.611 0.019 -0.018 0.227 H3 C3 #12 C2 5 1 1 0 108.938 -1.611 0.008 -0.002 0.070 C4 C3 #12 H3 1 1 5 0 110.730 0.181 0.023 0.002 0.227 H3 C3 #12 C4 5 1 1 0 110.730 0.181 0.008 0.000 0.070 N2 C4 #13 C3 8 1 1 0 102.291 -5.999 0.030 -0.127 0.282 C3 C4 #13 N2 1 1 8 0 102.291 -5.999 0.023 -0.046 0.136 N2 C4 #13 C5 8 1 1 0 102.352 -5.938 0.030 -0.126 0.282 C5 C4 #13 N2 1 1 8 0 102.352 -5.938 0.019 -0.039 0.136 N2 C4 #13 H4 8 1 5 0 113.062 2.765 0.030 0.074 0.358 H4 C4 #13 N2 5 1 8 0 113.062 2.765 0.001 0.000 0.027 C3 C4 #13 C5 1 1 1 0 114.268 4.660 0.023 0.054 0.206 C5 C4 #13 C3 1 1 1 0 114.268 4.660 0.019 0.047 0.206 C3 C4 #13 H4 1 1 5 0 112.466 1.917 0.023 0.025 0.227 H4 C4 #13 C3 5 1 1 0 112.466 1.917 0.001 0.000 0.070 C5 C4 #13 H4 1 1 5 0 111.643 1.094 0.019 0.012 0.227 H4 C4 #13 C5 5 1 1 0 111.643 1.094 0.001 0.000 0.070 O3 C5 #14 C4 6 1 1 0 112.051 3.918 0.012 0.048 0.417 C4 C5 #14 O3 1 1 6 0 112.051 3.918 0.019 0.033 0.173 O3 C5 #14 C6 6 1 1 0 116.402 8.269 0.012 0.101 0.417 C6 C5 #14 O3 1 1 6 0 116.402 8.269 0.023 0.082 0.173 O3 C5 #14 H5 6 1 5 0 108.900 0.323 0.012 0.004 0.436 H5 C5 #14 O3 5 1 6 0 108.900 0.323 0.007 0.000 0.013 C4 C5 #14 C6 1 1 1 0 99.375 -10.233 0.019 -0.103 0.206 C6 C5 #14 C4 1 1 1 0 99.375 -10.233 0.023 -0.120 0.206 C4 C5 #14 H5 1 1 5 0 108.944 -1.605 0.019 -0.018 0.227 H5 C5 #14 C4 5 1 1 0 108.944 -1.605 0.007 -0.002 0.070 C6 C5 #14 H5 1 1 5 0 110.734 0.185 0.023 0.002 0.227 H5 C5 #14 C6 5 1 1 0 110.734 0.185 0.007 0.000 0.070 N3 C6 #15 C1 8 1 1 0 102.352 -5.938 0.030 -0.126 0.282 C1 C6 #15 N3 1 1 8 0 102.352 -5.938 0.019 -0.040 0.136 N3 C6 #15 C5 8 1 1 0 102.287 -6.003 0.030 -0.127 0.282 C5 C6 #15 N3 1 1 8 0 102.287 -6.003 0.023 -0.047 0.136 N3 C6 #15 H6 8 1 5 0 113.071 2.774 0.030 0.075 0.358 H6 C6 #15 N3 5 1 8 0 113.071 2.774 0.000 0.000 0.027 C1 C6 #15 C5 1 1 1 0 114.266 4.658 0.019 0.047 0.206 C5 C6 #15 C1 1 1 1 0 114.266 4.658 0.023 0.055 0.206 C1 C6 #15 H6 1 1 5 0 111.645 1.096 0.019 0.012 0.227 H6 C6 #15 C1 5 1 1 0 111.645 1.096 0.000 0.000 0.070 C5 C6 #15 H6 1 1 5 0 112.462 1.913 0.023 0.025 0.227 H6 C6 #15 C5 5 1 1 0 112.462 1.913 0.000 0.000 0.070 O1 C7 #16 O4 6 3 7 0 125.268 0.843 0.006 0.006 0.494 O4 C7 #16 O1 7 3 6 0 125.268 0.843 -0.001 -0.001 0.578 O1 C7 #16 C10 6 3 1 0 110.040 0.324 0.006 0.003 0.732 C10 C7 #16 O1 1 3 6 0 110.040 0.324 0.005 0.001 0.338 O4 C7 #16 C10 7 3 1 0 124.687 0.277 -0.001 0.000 0.856 C10 C7 #16 O4 1 3 7 0 124.687 0.277 0.005 0.001 0.154 O2 C8 #17 O5 6 3 7 0 125.278 0.853 0.005 0.006 0.494 O5 C8 #17 O2 7 3 6 0 125.278 0.853 -0.001 -0.001 0.578 O2 C8 #17 C11 6 3 1 0 110.041 0.325 0.005 0.003 0.732 C11 C8 #17 O2 1 3 6 0 110.041 0.325 0.005 0.001 0.338 O5 C8 #17 C11 7 3 1 0 124.676 0.266 -0.001 0.000 0.856 C11 C8 #17 O5 1 3 7 0 124.676 0.266 0.005 0.001 0.154 O3 C9 #18 O6 6 3 7 0 125.274 0.849 0.005 0.006 0.494 O6 C9 #18 O3 7 3 6 0 125.274 0.849 -0.001 -0.001 0.578 O3 C9 #18 C12 6 3 1 0 110.042 0.326 0.005 0.003 0.732 C12 C9 #18 O3 1 3 6 0 110.042 0.326 0.005 0.001 0.338 O6 C9 #18 C12 7 3 1 0 124.680 0.270 -0.001 0.000 0.856 C12 C9 #18 O6 1 3 7 0 124.680 0.270 0.005 0.001 0.154 C7 C10 #19 H7 3 1 5 0 109.356 0.971 0.005 0.002 0.157 H7 C10 #19 C7 5 1 3 0 109.356 0.971 0.001 0.000 0.115 C7 C10 #19 H8 3 1 5 0 109.857 1.472 0.005 0.003 0.157 H8 C10 #19 C7 5 1 3 0 109.857 1.472 0.000 0.000 0.115 C7 C10 #19 H9 3 1 5 0 109.762 1.377 0.005 0.003 0.157 H9 C10 #19 C7 5 1 3 0 109.762 1.377 0.000 0.000 0.115 H7 C10 #19 H8 5 1 5 0 108.463 -0.373 0.001 0.000 0.115 H8 C10 #19 H7 5 1 5 0 108.463 -0.373 0.000 0.000 0.115 H7 C10 #19 H9 5 1 5 0 108.769 -0.067 0.001 0.000 0.115 H9 C10 #19 H7 5 1 5 0 108.769 -0.067 0.000 0.000 0.115 H8 C10 #19 H9 5 1 5 0 110.601 1.765 0.000 0.000 0.115 H9 C10 #19 H8 5 1 5 0 110.601 1.765 0.000 0.000 0.115 C8 C11 #20 H10 3 1 5 0 109.363 0.978 0.005 0.002 0.157 H10 C11 #20 C8 5 1 3 0 109.363 0.978 0.001 0.000 0.115 C8 C11 #20 H11 3 1 5 0 109.853 1.468 0.005 0.003 0.157 H11 C11 #20 C8 5 1 3 0 109.853 1.468 0.000 0.000 0.115 C8 C11 #20 H12 3 1 5 0 109.760 1.375 0.005 0.003 0.157 H12 C11 #20 C8 5 1 3 0 109.760 1.375 0.000 0.000 0.115 H10 C11 #20 H11 5 1 5 0 108.462 -0.374 0.001 0.000 0.115 H11 C11 #20 H10 5 1 5 0 108.462 -0.374 0.000 0.000 0.115 H10 C11 #20 H12 5 1 5 0 108.773 -0.063 0.001 0.000 0.115 H12 C11 #20 H10 5 1 5 0 108.773 -0.063 0.000 0.000 0.115 H11 C11 #20 H12 5 1 5 0 110.598 1.762 0.000 0.000 0.115 H12 C11 #20 H11 5 1 5 0 110.598 1.762 0.000 0.000 0.115 C9 C12 #21 H13 3 1 5 0 109.360 0.975 0.005 0.002 0.157 H13 C12 #21 C9 5 1 3 0 109.360 0.975 0.001 0.000 0.115 C9 C12 #21 H14 3 1 5 0 109.851 1.466 0.005 0.003 0.157 H14 C12 #21 C9 5 1 3 0 109.851 1.466 0.000 0.000 0.115 C9 C12 #21 H15 3 1 5 0 109.763 1.378 0.005 0.003 0.157 H15 C12 #21 C9 5 1 3 0 109.763 1.378 0.000 0.000 0.115 H13 C12 #21 H14 5 1 5 0 108.459 -0.377 0.001 0.000 0.115 H14 C12 #21 H13 5 1 5 0 108.459 -0.377 0.000 0.000 0.115 H13 C12 #21 H15 5 1 5 0 108.772 -0.064 0.001 0.000 0.115 H15 C12 #21 H13 5 1 5 0 108.772 -0.064 0.000 0.000 0.115 H14 C12 #21 H15 5 1 5 0 110.604 1.768 0.000 0.000 0.115 H15 C12 #21 H14 5 1 5 0 110.604 1.768 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1791 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 N3 C2 #11 8 8 8 1 -69.945 0.000 0.000 N2 N1 C2 N3 #9 8 8 1 8 58.428 0.000 0.000 N3 N1 C2 N2 #8 8 8 1 8 -58.422 0.000 0.000 N1 N2 N3 C4 #13 8 8 8 1 69.949 0.000 0.000 N1 N2 C4 N3 #9 8 8 1 8 -58.421 0.000 0.000 N3 N2 C4 N1 #7 8 8 1 8 58.427 0.000 0.000 N1 N3 N2 C6 #15 8 8 8 1 -69.943 0.000 0.000 N1 N3 C6 N2 #8 8 8 1 8 58.426 0.000 0.000 N2 N3 C6 N1 #7 8 8 1 8 -58.422 0.000 0.000 O1 C7 O4 C10 #19 6 3 7 1 0.729 0.002 0.141 O1 C7 C10 O4 #4 6 3 1 7 -0.633 0.001 0.141 O4 C7 C10 O1 #1 7 3 1 6 0.724 0.002 0.141 O2 C8 O5 C11 #20 6 3 7 1 0.733 0.002 0.141 O2 C8 C11 O5 #5 6 3 1 7 -0.637 0.001 0.141 O5 C8 C11 O2 #2 7 3 1 6 0.727 0.002 0.141 O3 C9 O6 C12 #21 6 3 7 1 0.729 0.002 0.141 O3 C9 C12 O6 #6 6 3 1 7 -0.634 0.001 0.141 O6 C9 C12 O3 #3 7 3 1 6 0.724 0.002 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0136 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #10 C2 #11 N1 6 1 1 8 0 163.782 0.051 0.000 0.000 0.300 O1 C1 #10 C2 #11 C3 6 1 1 1 0 54.000 0.615 -0.688 1.757 0.477 O1 C1 #10 C2 #11 H2 6 1 1 5 0 -74.623 0.622 -0.654 1.072 0.279 O1 C1 #10 C6 #15 N3 6 1 1 8 0 -166.930 0.034 0.000 0.000 0.300 O1 C1 #10 C6 #15 C5 6 1 1 1 0 -57.195 0.713 -0.688 1.757 0.477 O1 C1 #10 C6 #15 H6 6 1 1 5 0 71.839 0.565 -0.654 1.072 0.279 O1 C7 #16 C10 #19 H7 6 3 1 5 0 -176.785 0.000 0.000 -0.624 0.330 O1 C7 #16 C10 #19 H8 6 3 1 5 0 -57.855 -0.446 0.000 -0.624 0.330 O1 C7 #16 C10 #19 H9 6 3 1 5 0 63.966 -0.500 0.000 -0.624 0.330 O2 C3 #12 C2 #11 N1 6 1 1 8 0 -166.938 0.034 0.000 0.000 0.300 O2 C3 #12 C2 #11 C1 6 1 1 1 0 -57.195 0.713 -0.688 1.757 0.477 O2 C3 #12 C2 #11 H2 6 1 1 5 0 71.834 0.565 -0.654 1.072 0.279 O2 C3 #12 C4 #13 N2 6 1 1 8 0 163.784 0.051 0.000 0.000 0.300 O2 C3 #12 C4 #13 C5 6 1 1 1 0 54.006 0.616 -0.688 1.757 0.477 O2 C3 #12 C4 #13 H4 6 1 1 5 0 -74.619 0.622 -0.654 1.072 0.279 O2 C8 #17 C11 #20 H10 6 3 1 5 0 -176.784 0.000 0.000 -0.624 0.330 O2 C8 #17 C11 #20 H11 6 3 1 5 0 -57.852 -0.446 0.000 -0.624 0.330 O2 C8 #17 C11 #20 H12 6 3 1 5 0 63.961 -0.500 0.000 -0.624 0.330 O3 C5 #14 C4 #13 N2 6 1 1 8 0 -166.937 0.034 0.000 0.000 0.300 O3 C5 #14 C4 #13 C3 6 1 1 1 0 -57.196 0.714 -0.688 1.757 0.477 O3 C5 #14 C4 #13 H4 6 1 1 5 0 71.843 0.565 -0.654 1.072 0.279 O3 C5 #14 C6 #15 N3 6 1 1 8 0 163.781 0.051 0.000 0.000 0.300 O3 C5 #14 C6 #15 C1 6 1 1 1 0 54.006 0.616 -0.688 1.757 0.477 O3 C5 #14 C6 #15 H6 6 1 1 5 0 -74.617 0.622 -0.654 1.072 0.279 O3 C9 #18 C12 #21 H13 6 3 1 5 0 -176.782 0.000 0.000 -0.624 0.330 O3 C9 #18 C12 #21 H14 6 3 1 5 0 -57.857 -0.446 0.000 -0.624 0.330 O3 C9 #18 C12 #21 H15 6 3 1 5 0 63.964 -0.500 0.000 -0.624 0.330 O4 C7 #16 O1 #1 C1 7 3 6 1 0 -1.043 -0.250 0.682 7.184 -0.935 O4 C7 #16 C10 #19 H7 7 3 1 5 0 3.985 0.956 0.659 -1.407 0.308 O4 C7 #16 C10 #19 H8 7 3 1 5 0 122.915 -0.535 0.659 -1.407 0.308 O4 C7 #16 C10 #19 H9 7 3 1 5 0 -115.263 -0.659 0.659 -1.407 0.308 O5 C8 #17 O2 #2 C3 7 3 6 1 0 -1.043 -0.250 0.682 7.184 -0.935 O5 C8 #17 C11 #20 H10 7 3 1 5 0 3.991 0.956 0.659 -1.407 0.308 O5 C8 #17 C11 #20 H11 7 3 1 5 0 122.922 -0.535 0.659 -1.407 0.308 O5 C8 #17 C11 #20 H12 7 3 1 5 0 -115.265 -0.659 0.659 -1.407 0.308 O6 C9 #18 O3 #3 C5 7 3 6 1 0 -1.038 -0.250 0.682 7.184 -0.935 O6 C9 #18 C12 #21 H13 7 3 1 5 0 3.989 0.956 0.659 -1.407 0.308 O6 C9 #18 C12 #21 H14 7 3 1 5 0 122.914 -0.535 0.659 -1.407 0.308 O6 C9 #18 C12 #21 H15 7 3 1 5 0 -115.265 -0.659 0.659 -1.407 0.308 N1 N2 #8 N3 #9 C6 8 8 8 1 0 -100.353 0.284 0.000 0.000 0.375 N1 N2 #8 C4 #13 C3 8 8 1 1 5 -27.662 0.167 0.000 0.000 0.297 N1 N2 #8 C4 #13 C5 8 8 1 1 0 90.913 -0.038 0.000 -0.300 0.500 N1 N2 #8 C4 #13 H4 8 8 1 5 0 -148.849 0.185 0.000 -0.300 0.500 N1 N3 #9 N2 #8 C4 8 8 8 1 0 100.332 0.284 0.000 0.000 0.375 N1 N3 #9 C6 #15 C1 8 8 1 1 5 27.760 0.166 0.000 0.000 0.297 N1 N3 #9 C6 #15 C5 8 8 1 1 0 -90.812 -0.039 0.000 -0.300 0.500 N1 N3 #9 C6 #15 H6 8 8 1 5 0 148.005 0.192 0.000 -0.300 0.500 N1 C2 #11 C1 #10 C6 8 1 1 1 5 43.332 -0.017 0.000 -0.158 0.323 N1 C2 #11 C1 #10 H1 8 1 1 5 0 -71.139 -1.570 -0.744 -1.235 0.337 N1 C2 #11 C3 #12 C4 8 1 1 1 5 -43.353 -0.017 0.000 -0.158 0.323 N1 C2 #11 C3 #12 H3 8 1 1 5 0 72.491 -1.572 -0.744 -1.235 0.337 N2 N1 #7 N3 #9 C6 8 8 8 1 0 100.338 0.284 0.000 0.000 0.375 N2 N1 #7 C2 #11 C1 8 8 1 1 0 -90.817 -0.039 0.000 -0.300 0.500 N2 N1 #7 C2 #11 C3 8 8 1 1 5 27.761 0.166 0.000 0.000 0.297 N2 N1 #7 C2 #11 H2 8 8 1 5 0 148.008 0.192 0.000 -0.300 0.500 N2 N3 #9 N1 #7 C2 8 8 8 1 0 -100.354 0.284 0.000 0.000 0.375 N2 N3 #9 C6 #15 C1 8 8 1 1 0 90.913 -0.038 0.000 -0.300 0.500 N2 N3 #9 C6 #15 C5 8 8 1 1 5 -27.659 0.167 0.000 0.000 0.297 N2 N3 #9 C6 #15 H6 8 8 1 5 0 -148.843 0.185 0.000 -0.300 0.500 N2 C4 #13 C3 #12 C2 8 1 1 1 5 43.330 -0.017 0.000 -0.158 0.323 N2 C4 #13 C3 #12 H3 8 1 1 5 0 -71.137 -1.570 -0.744 -1.235 0.337 N2 C4 #13 C5 #14 C6 8 1 1 1 5 -43.355 -0.017 0.000 -0.158 0.323 N2 C4 #13 C5 #14 H5 8 1 1 5 0 72.496 -1.572 -0.744 -1.235 0.337 N3 N1 #7 N2 #8 C4 8 8 8 1 0 -100.352 0.284 0.000 0.000 0.375 N3 N1 #7 C2 #11 C1 8 8 1 1 5 -27.665 0.167 0.000 0.000 0.297 N3 N1 #7 C2 #11 C3 8 8 1 1 0 90.912 -0.038 0.000 -0.300 0.500 N3 N1 #7 C2 #11 H2 8 8 1 5 0 -148.841 0.185 0.000 -0.300 0.500 N3 N2 #8 N1 #7 C2 8 8 8 1 0 100.334 0.284 0.000 0.000 0.375 N3 N2 #8 C4 #13 C3 8 8 1 1 0 -90.812 -0.039 0.000 -0.300 0.500 N3 N2 #8 C4 #13 C5 8 8 1 1 5 27.764 0.166 0.000 0.000 0.297 N3 N2 #8 C4 #13 H4 8 8 1 5 0 148.002 0.192 0.000 -0.300 0.500 N3 C6 #15 C1 #10 C2 8 1 1 1 5 -43.351 -0.017 0.000 -0.158 0.323 N3 C6 #15 C1 #10 H1 8 1 1 5 0 72.496 -1.572 -0.744 -1.235 0.337 N3 C6 #15 C5 #14 C4 8 1 1 1 5 43.330 -0.017 0.000 -0.158 0.323 N3 C6 #15 C5 #14 H5 8 1 1 5 0 -71.147 -1.570 -0.744 -1.235 0.337 C1 O1 #1 C7 #16 C10 1 6 3 1 0 179.733 0.000 -1.244 5.482 0.365 C1 C2 #11 C3 #12 C4 1 1 1 1 0 66.391 0.653 0.103 0.681 0.332 C1 C2 #11 C3 #12 H3 1 1 1 5 0 -177.766 0.000 0.639 -0.630 0.264 C1 C6 #15 C5 #14 C4 1 1 1 1 0 -66.445 0.654 0.103 0.681 0.332 C1 C6 #15 C5 #14 H5 1 1 1 5 0 179.078 0.000 0.639 -0.630 0.264 C2 N1 #7 N2 #8 C4 1 8 8 1 5 -0.018 0.375 0.000 0.000 0.375 C2 N1 #7 N3 #9 C6 1 8 8 1 5 -0.016 0.375 0.000 0.000 0.375 C2 C1 #10 O1 #1 C7 1 1 6 3 0 70.664 -0.340 -0.547 0.000 0.320 C2 C1 #10 C6 #15 C5 1 1 1 1 0 66.384 0.653 0.103 0.681 0.332 C2 C1 #10 C6 #15 H6 1 1 1 5 0 -164.582 0.008 0.639 -0.630 0.264 C2 C3 #12 O2 #2 C8 1 1 6 3 0 -175.932 0.003 -0.547 0.000 0.320 C2 C3 #12 C4 #13 C5 1 1 1 1 0 -66.447 0.654 0.103 0.681 0.332 C2 C3 #12 C4 #13 H4 1 1 1 5 0 164.927 0.007 0.639 -0.630 0.264 C3 O2 #2 C8 #17 C11 1 6 3 1 0 179.737 0.000 -1.244 5.482 0.365 C3 C2 #11 C1 #10 C6 1 1 1 1 0 -66.450 0.654 0.103 0.681 0.332 C3 C2 #11 C1 #10 H1 1 1 1 5 0 179.080 0.000 0.639 -0.630 0.264 C3 C4 #13 C5 #14 C6 1 1 1 1 0 66.386 0.653 0.103 0.681 0.332 C3 C4 #13 C5 #14 H5 1 1 1 5 0 -177.763 0.000 0.639 -0.630 0.264 C4 N2 #8 N3 #9 C6 1 8 8 1 5 -0.021 0.375 0.000 0.000 0.375 C4 C3 #12 O2 #2 C8 1 1 6 3 0 70.657 -0.340 -0.547 0.000 0.320 C4 C3 #12 C2 #11 H2 1 1 1 5 0 -164.580 0.008 0.639 -0.630 0.264 C4 C5 #14 O3 #3 C9 1 1 6 3 0 -175.933 0.003 -0.547 0.000 0.320 C4 C5 #14 C6 #15 H6 1 1 1 5 0 164.932 0.007 0.639 -0.630 0.264 C5 O3 #3 C9 #18 C12 1 6 3 1 0 179.738 0.000 -1.244 5.482 0.365 C5 C4 #13 C3 #12 H3 1 1 1 5 0 179.085 0.000 0.639 -0.630 0.264 C5 C6 #15 C1 #10 H1 1 1 1 5 0 -177.769 0.000 0.639 -0.630 0.264 C6 C1 #10 O1 #1 C7 1 1 6 3 0 -175.931 0.003 -0.547 0.000 0.320 C6 C1 #10 C2 #11 H2 1 1 1 5 0 164.928 0.007 0.639 -0.630 0.264 C6 C5 #14 O3 #3 C9 1 1 6 3 0 70.656 -0.340 -0.547 0.000 0.320 C6 C5 #14 C4 #13 H4 1 1 1 5 0 -164.574 0.008 0.639 -0.630 0.264 C7 O1 #1 C1 #10 H1 3 6 1 5 0 -55.337 0.444 0.572 0.000 -0.304 C8 O2 #2 C3 #12 H3 3 6 1 5 0 -55.342 0.444 0.572 0.000 -0.304 C9 O3 #3 C5 #14 H5 3 6 1 5 0 -55.341 0.444 0.572 0.000 -0.304 H1 C1 #10 C2 #11 H2 5 1 1 5 0 50.457 -0.573 0.284 -1.386 0.314 H1 C1 #10 C6 #15 H6 5 1 1 5 0 -48.735 -0.521 0.284 -1.386 0.314 H2 C2 #11 C3 #12 H3 5 1 1 5 0 -48.737 -0.521 0.284 -1.386 0.314 H3 C3 #12 C4 #13 H4 5 1 1 5 0 50.459 -0.573 0.284 -1.386 0.314 H4 C4 #13 C5 #14 H5 5 1 1 5 0 -48.723 -0.521 0.284 -1.386 0.314 H5 C5 #14 C6 #15 H6 5 1 1 5 0 50.456 -0.573 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -0.2945 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 1.234 23.707 68.529 -44.822 -18.495 -3.978 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.758 0.751 1.547 -0.796 21.867 3.558 0.076 O3 #3 O1 #1 2.758 0.751 1.547 -0.796 21.867 3.558 0.076 O3 #3 O2 #2 2.758 0.751 1.547 -0.796 21.867 3.558 0.076 O4 #4 O2 #2 3.705 -0.070 0.040 -0.110 21.676 3.526 0.076 O5 #5 O3 #3 3.705 -0.070 0.040 -0.110 21.676 3.526 0.076 O6 #6 O1 #1 3.705 -0.070 0.040 -0.110 21.676 3.526 0.076 N1 #7 O1 #1 3.667 -0.064 0.118 -0.182 7.778 3.827 0.069 N1 #7 O2 #2 3.640 -0.061 0.129 -0.191 7.835 3.827 0.069 N1 #7 O3 #3 4.166 -0.056 0.023 -0.079 9.145 3.827 0.069 N1 #7 O4 #4 4.321 -0.045 0.013 -0.058 11.693 3.805 0.067 N2 #8 O1 #1 4.166 -0.056 0.023 -0.079 9.145 3.827 0.069 N2 #8 O2 #2 3.667 -0.064 0.118 -0.182 7.778 3.827 0.069 N2 #8 O3 #3 3.640 -0.061 0.129 -0.191 7.835 3.827 0.069 N2 #8 O5 #5 4.321 -0.045 0.013 -0.058 11.693 3.805 0.067 N3 #9 O1 #1 3.640 -0.061 0.129 -0.191 7.835 3.827 0.069 N3 #9 O2 #2 4.166 -0.056 0.023 -0.079 9.145 3.827 0.069 N3 #9 O3 #3 3.667 -0.064 0.118 -0.182 7.778 3.827 0.069 N3 #9 O6 #6 4.321 -0.045 0.013 -0.058 11.693 3.805 0.067 C1 #10 O2 #2 2.992 0.463 1.072 -0.609 -9.856 3.771 0.068 C1 #10 O3 #3 3.048 0.336 0.877 -0.541 -9.679 3.771 0.068 C1 #10 O4 #4 2.689 1.778 2.914 -1.135 -14.510 3.747 0.067 C1 #10 O6 #6 3.970 -0.060 0.031 -0.091 -13.183 3.747 0.067 C1 #10 N2 #8 3.038 0.870 1.679 -0.809 -6.098 3.984 0.070 C2 #11 O3 #3 3.550 -0.056 0.146 -0.202 -10.710 3.771 0.068 C2 #11 O4 #4 3.059 0.272 0.769 -0.497 -16.438 3.747 0.067 C2 #11 O5 #5 4.202 -0.048 0.015 -0.063 -12.019 3.747 0.067 C3 #12 O1 #1 3.048 0.336 0.877 -0.541 -9.679 3.771 0.068 C3 #12 O3 #3 2.992 0.463 1.072 -0.609 -9.857 3.771 0.068 C3 #12 O4 #4 3.970 -0.060 0.031 -0.091 -13.183 3.747 0.067 C3 #12 O5 #5 2.689 1.778 2.913 -1.135 -14.510 3.747 0.067 C3 #12 N3 #9 3.038 0.871 1.680 -0.809 -6.098 3.984 0.070 C4 #13 O1 #1 3.550 -0.056 0.146 -0.202 -10.710 3.771 0.068 C4 #13 O5 #5 3.059 0.272 0.769 -0.497 -16.438 3.747 0.067 C4 #13 O6 #6 4.202 -0.048 0.015 -0.063 -12.019 3.747 0.067 C4 #13 C1 #10 2.886 1.415 2.428 -1.013 6.413 3.938 0.068 C5 #14 O1 #1 2.992 0.463 1.072 -0.609 -9.856 3.771 0.068 C5 #14 O2 #2 3.048 0.336 0.877 -0.541 -9.679 3.771 0.068 C5 #14 O5 #5 3.970 -0.060 0.031 -0.091 -13.183 3.747 0.067 C5 #14 O6 #6 2.689 1.778 2.913 -1.135 -14.510 3.747 0.067 C5 #14 N1 #7 3.038 0.871 1.680 -0.809 -6.098 3.984 0.070 C5 #14 C2 #11 2.886 1.416 2.429 -1.013 6.414 3.938 0.068 C6 #15 O2 #2 3.550 -0.056 0.146 -0.202 -10.710 3.771 0.068 C6 #15 O4 #4 4.202 -0.048 0.015 -0.063 -12.019 3.747 0.067 C6 #15 O6 #6 3.059 0.272 0.769 -0.497 -16.438 3.747 0.067 C6 #15 C3 #12 2.886 1.416 2.428 -1.013 6.413 3.938 0.068 C7 #16 O2 #2 3.203 0.132 0.540 -0.407 -28.927 3.799 0.067 C7 #16 O3 #3 3.966 -0.063 0.039 -0.101 -23.431 3.799 0.067 C7 #16 N1 #7 4.408 -0.054 0.020 -0.075 -13.253 4.006 0.070 C7 #16 C2 #11 3.083 0.628 1.316 -0.688 14.145 3.961 0.068 C7 #16 C3 #12 3.715 -0.054 0.152 -0.206 16.276 3.961 0.068 C7 #16 C5 #14 4.289 -0.056 0.024 -0.080 14.121 3.961 0.068 C7 #16 C6 #15 3.696 -0.051 0.162 -0.213 11.829 3.961 0.068 C8 #17 O1 #1 3.966 -0.063 0.039 -0.101 -23.431 3.799 0.067 C8 #17 O3 #3 3.203 0.132 0.540 -0.407 -28.927 3.799 0.067 C8 #17 N2 #8 4.408 -0.054 0.020 -0.075 -13.253 4.006 0.070 C8 #17 C1 #10 4.289 -0.056 0.024 -0.080 14.121 3.961 0.068 C8 #17 C2 #11 3.696 -0.051 0.162 -0.213 11.830 3.961 0.068 C8 #17 C4 #13 3.083 0.628 1.317 -0.689 14.146 3.961 0.068 C8 #17 C5 #14 3.715 -0.054 0.152 -0.206 16.276 3.961 0.068 C8 #17 C7 #16 4.390 -0.052 0.019 -0.072 32.477 3.984 0.068 C9 #18 O1 #1 3.203 0.132 0.540 -0.407 -28.927 3.799 0.067 C9 #18 O2 #2 3.966 -0.063 0.039 -0.101 -23.431 3.799 0.067 C9 #18 N3 #9 4.408 -0.054 0.020 -0.075 -13.253 4.006 0.070 C9 #18 C1 #10 3.715 -0.054 0.152 -0.206 16.276 3.961 0.068 C9 #18 C3 #12 4.289 -0.056 0.024 -0.080 14.122 3.961 0.068 C9 #18 C4 #13 3.696 -0.051 0.162 -0.213 11.830 3.961 0.068 C9 #18 C6 #15 3.083 0.628 1.316 -0.689 14.145 3.961 0.068 C9 #18 C7 #16 4.390 -0.052 0.019 -0.072 32.477 3.984 0.068 C9 #18 C8 #17 4.390 -0.053 0.019 -0.072 32.477 3.984 0.068 C10 #19 O2 #2 3.821 -0.067 0.057 -0.124 -2.250 3.771 0.068 C10 #19 C1 #10 3.667 -0.050 0.166 -0.216 1.144 3.938 0.068 C10 #19 C2 #11 4.424 -0.048 0.015 -0.063 1.222 3.938 0.068 C10 #19 C9 #18 4.530 -0.044 0.012 -0.056 2.915 3.961 0.068 C11 #20 O3 #3 3.821 -0.067 0.057 -0.124 -2.250 3.771 0.068 C11 #20 C3 #12 3.667 -0.050 0.166 -0.216 1.144 3.938 0.068 C11 #20 C4 #13 4.424 -0.048 0.015 -0.063 1.222 3.938 0.068 C11 #20 C7 #16 4.530 -0.044 0.012 -0.056 2.915 3.961 0.068 C11 #20 C10 #19 4.355 -0.052 0.018 -0.070 0.281 3.938 0.068 C12 #21 O1 #1 3.821 -0.067 0.057 -0.124 -2.250 3.771 0.068 C12 #21 C5 #14 3.667 -0.050 0.166 -0.216 1.144 3.938 0.068 C12 #21 C6 #15 4.424 -0.048 0.015 -0.063 1.222 3.938 0.068 C12 #21 C8 #17 4.530 -0.044 0.012 -0.056 2.915 3.961 0.068 C12 #21 C10 #19 4.355 -0.052 0.018 -0.070 0.281 3.938 0.068 C12 #21 C11 #20 4.355 -0.052 0.018 -0.070 0.281 3.938 0.068 H1 #22 O4 #4 2.600 0.251 0.578 -0.327 0.000 3.280 0.036 H1 #22 N1 #7 2.681 0.596 1.016 -0.420 0.000 3.667 0.028 H1 #22 N2 #8 3.664 -0.028 0.028 -0.056 0.000 3.667 0.028 H1 #22 N3 #9 2.668 0.633 1.066 -0.434 0.000 3.667 0.028 H1 #22 C3 #12 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028 H1 #22 C4 #13 3.842 -0.025 0.012 -0.037 0.000 3.599 0.028 H1 #22 C5 #14 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H1 #22 C7 #16 2.594 0.778 1.262 -0.484 0.000 3.633 0.027 H2 #23 O1 #1 2.942 0.004 0.161 -0.157 0.000 3.325 0.035 H2 #23 O2 #2 2.835 0.050 0.249 -0.199 0.000 3.325 0.035 H2 #23 O4 #4 2.590 0.268 0.603 -0.335 0.000 3.280 0.036 H2 #23 N2 #8 3.283 -0.004 0.110 -0.114 0.000 3.667 0.028 H2 #23 N3 #9 3.287 -0.005 0.108 -0.113 0.000 3.667 0.028 H2 #23 C4 #13 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028 H2 #23 C6 #15 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028 H2 #23 C7 #16 3.015 0.080 0.264 -0.184 0.000 3.633 0.027 H2 #23 H1 #22 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H3 #24 O5 #5 2.600 0.251 0.578 -0.327 0.000 3.280 0.036 H3 #24 N1 #7 2.668 0.633 1.067 -0.434 0.000 3.667 0.028 H3 #24 N2 #8 2.681 0.596 1.017 -0.421 0.000 3.667 0.028 H3 #24 N3 #9 3.664 -0.028 0.028 -0.056 0.000 3.667 0.028 H3 #24 C1 #10 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H3 #24 C5 #14 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028 H3 #24 C6 #15 3.842 -0.025 0.012 -0.037 0.000 3.599 0.028 H3 #24 C8 #17 2.594 0.779 1.262 -0.484 0.000 3.633 0.027 H3 #24 H2 #23 2.441 0.077 0.232 -0.154 0.000 2.970 0.022 H4 #25 O2 #2 2.942 0.004 0.161 -0.157 0.000 3.325 0.035 H4 #25 O3 #3 2.835 0.050 0.249 -0.199 0.000 3.325 0.035 H4 #25 O5 #5 2.590 0.268 0.603 -0.335 0.000 3.280 0.036 H4 #25 N1 #7 3.287 -0.005 0.108 -0.113 0.000 3.667 0.028 H4 #25 N3 #9 3.283 -0.004 0.110 -0.114 0.000 3.667 0.028 H4 #25 C2 #11 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028 H4 #25 C6 #15 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028 H4 #25 C8 #17 3.015 0.080 0.264 -0.184 0.000 3.633 0.027 H4 #25 H3 #24 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H5 #26 O6 #6 2.600 0.251 0.578 -0.327 0.000 3.280 0.036 H5 #26 N1 #7 3.664 -0.028 0.028 -0.056 0.000 3.667 0.028 H5 #26 N2 #8 2.668 0.633 1.066 -0.434 0.000 3.667 0.028 H5 #26 N3 #9 2.681 0.596 1.016 -0.420 0.000 3.667 0.028 H5 #26 C1 #10 3.515 -0.028 0.038 -0.065 0.000 3.599 0.028 H5 #26 C2 #11 3.842 -0.025 0.012 -0.037 0.000 3.599 0.028 H5 #26 C3 #12 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H5 #26 C9 #18 2.594 0.779 1.263 -0.484 0.000 3.633 0.027 H5 #26 H4 #25 2.440 0.077 0.232 -0.155 0.000 2.970 0.022 H6 #27 O1 #1 2.835 0.050 0.249 -0.199 0.000 3.325 0.035 H6 #27 O3 #3 2.942 0.004 0.161 -0.157 0.000 3.325 0.035 H6 #27 O6 #6 2.590 0.268 0.603 -0.335 0.000 3.280 0.036 H6 #27 N1 #7 3.283 -0.004 0.110 -0.114 0.000 3.667 0.028 H6 #27 N2 #8 3.287 -0.005 0.108 -0.113 0.000 3.667 0.028 H6 #27 C2 #11 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028 H6 #27 C4 #13 3.326 -0.018 0.076 -0.094 0.000 3.599 0.028 H6 #27 C9 #18 3.015 0.080 0.264 -0.184 0.000 3.633 0.027 H6 #27 H1 #22 2.441 0.077 0.232 -0.154 0.000 2.970 0.022 H6 #27 H5 #26 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H7 #28 O1 #1 3.277 -0.035 0.042 -0.078 0.000 3.325 0.035 H7 #28 O4 #4 2.556 0.329 0.693 -0.364 0.000 3.280 0.036 H8 #29 O1 #1 2.597 0.310 0.660 -0.351 0.000 3.325 0.035 H8 #29 O4 #4 3.124 -0.032 0.067 -0.099 0.000 3.280 0.036 H9 #30 O1 #1 2.642 0.235 0.549 -0.314 0.000 3.325 0.035 H9 #30 O2 #2 3.317 -0.035 0.036 -0.072 0.000 3.325 0.035 H9 #30 O4 #4 3.084 -0.029 0.079 -0.108 0.000 3.280 0.036 H9 #30 C11 #20 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H9 #30 C12 #21 3.886 -0.024 0.010 -0.034 0.000 3.599 0.028 H10 #31 O2 #2 3.278 -0.035 0.042 -0.078 0.000 3.325 0.035 H10 #31 O5 #5 2.556 0.329 0.693 -0.364 0.000 3.280 0.036 H11 #32 O2 #2 2.597 0.310 0.660 -0.351 0.000 3.325 0.035 H11 #32 O5 #5 3.124 -0.032 0.067 -0.099 0.000 3.280 0.036 H11 #32 H9 #30 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H12 #33 O2 #2 2.642 0.235 0.549 -0.314 0.000 3.325 0.035 H12 #33 O3 #3 3.317 -0.035 0.036 -0.072 0.000 3.325 0.035 H12 #33 O5 #5 3.084 -0.029 0.079 -0.108 0.000 3.280 0.036 H12 #33 C10 #19 3.886 -0.024 0.010 -0.034 0.000 3.599 0.028 H12 #33 C12 #21 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H12 #33 H9 #30 2.864 -0.020 0.034 -0.055 0.000 2.970 0.022 H13 #34 O3 #3 3.277 -0.035 0.042 -0.078 0.000 3.325 0.035 H13 #34 O6 #6 2.556 0.329 0.693 -0.365 0.000 3.280 0.036 H14 #35 O3 #3 2.597 0.310 0.660 -0.351 0.000 3.325 0.035 H14 #35 O6 #6 3.124 -0.032 0.067 -0.099 0.000 3.280 0.036 H14 #35 H12 #33 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H15 #36 O1 #1 3.317 -0.035 0.036 -0.072 0.000 3.325 0.035 H15 #36 O3 #3 2.642 0.235 0.549 -0.314 0.000 3.325 0.035 H15 #36 O6 #6 3.084 -0.029 0.079 -0.108 0.000 3.280 0.036 H15 #36 C10 #19 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H15 #36 C11 #20 3.886 -0.024 0.010 -0.034 0.000 3.599 0.028 H15 #36 H8 #29 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H15 #36 H9 #30 2.864 -0.020 0.034 -0.055 0.000 2.970 0.022 H15 #36 H12 #33 2.864 -0.020 0.034 -0.055 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N,N',N'-TETRAMETHYLGLUTARAMIDE BIS(TRIFLUOROMETHANESULFON 981051414 New Structure Name/Conformational Index: FUVMUE ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C3 #1 CR C4 #2 CR N1 #3 NC=O C5 #4 C=ON O7 #5 O=+ C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 C=ON O8 #10 O=+ N2 #11 NC=O C10 #12 CR C11 #13 CR H1 #14 HO=+ H2 #15 HO=+ H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC H13 #26 HC H14 #27 HC H15 #28 HC H16 #29 HC H17 #30 HC H18 #31 HC H19 #32 HC H20 #33 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C3 #1 1 C4 #2 1 N1 #3 10 C5 #4 3 O7 #5 51 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 3 O8 #10 51 N2 #11 10 C10 #12 1 C11 #13 1 H1 #14 52 H2 #15 52 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 H13 #26 5 H14 #27 5 H15 #28 5 H16 #29 5 H17 #30 5 H18 #31 5 H19 #32 5 H20 #33 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C3 #1 0.000 C4 #2 0.000 N1 #3 0.000 C5 #4 0.000 O7 #5 1.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 O8 #10 1.000 N2 #11 0.000 C10 #12 0.000 C11 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 H17 #30 0.000 H18 #31 0.000 H19 #32 0.000 H20 #33 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C3 #1 0.300 C4 #2 0.300 N1 #3 -0.660 C5 #4 0.949 O7 #5 -0.450 C6 #6 0.061 C7 #7 0.000 C8 #8 0.061 C9 #9 0.949 O8 #10 -0.450 N2 #11 -0.660 C10 #12 0.300 C11 #13 0.300 H1 #14 0.500 H2 #15 0.500 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 H17 #30 0.000 H18 #31 0.000 H19 #32 0.000 H20 #33 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 55.78151 Bond Stretching 1.71424 Angle Bending 9.46130 Out-of-Plane Bending -0.45703 Stretch-Bend 0.64533 Bond Torsion Rotatable Bonds 1.76501 Ring Bonds 0.00000 Total Torsion 1.76501 Nonbonded vdW Repulsion 43.28584 vdW Attraction -25.81021 Net vdW 17.47563 Electrostatic 25.17703 RMS gradient = 3.26E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C3 #1 N1 #3 1 10 0 1.461 1.436 0.025 0.195 4.664 C3 #1 H3 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #1 H4 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #1 H5 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #2 N1 #3 1 10 0 1.458 1.436 0.022 0.158 4.664 C4 #2 H6 #19 1 5 0 1.091 1.093 -0.002 0.002 4.766 C4 #2 H7 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #2 H8 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 N1 #3 C5 #4 10 3 0 1.363 1.369 -0.006 0.014 5.829 C5 #4 O7 #5 3 51 0 1.286 1.290 -0.004 0.009 8.562 C5 #4 C6 #6 3 1 0 1.517 1.492 0.025 0.180 4.190 O7 #5 H1 #14 51 52 0 0.985 0.987 -0.002 0.003 7.100 C6 #6 C7 #7 1 1 0 1.540 1.508 0.032 0.288 4.258 C6 #6 H9 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #6 H10 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #7 C8 #8 1 1 0 1.540 1.508 0.032 0.287 4.258 C7 #7 H11 #24 1 5 0 1.097 1.093 0.004 0.004 4.766 C7 #7 H12 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #8 C9 #9 1 3 0 1.517 1.492 0.025 0.180 4.190 C8 #8 H13 #26 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #8 H14 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #9 O8 #10 3 51 0 1.286 1.290 -0.004 0.010 8.562 C9 #9 N2 #11 3 10 0 1.363 1.369 -0.006 0.014 5.829 O8 #10 H2 #15 51 52 0 0.985 0.987 -0.002 0.003 7.100 N2 #11 C10 #12 10 1 0 1.458 1.436 0.022 0.158 4.664 N2 #11 C11 #13 10 1 0 1.461 1.436 0.025 0.194 4.664 C10 #12 H15 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #12 H16 #29 1 5 0 1.091 1.093 -0.002 0.002 4.766 C10 #12 H17 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #13 H18 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #13 H19 #32 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #13 H20 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.7142 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C3 #1 H3 10 1 5 0 111.428 107.646 3.782 0.226 0.740 N1 C3 #1 H4 10 1 5 0 109.236 107.646 1.590 0.041 0.740 N1 C3 #1 H5 10 1 5 0 108.630 107.646 0.984 0.016 0.740 H3 C3 #1 H4 5 1 5 0 108.713 108.836 -0.123 0.000 0.516 H3 C3 #1 H5 5 1 5 0 109.000 108.836 0.164 0.000 0.516 H4 C3 #1 H5 5 1 5 0 109.821 108.836 0.985 0.011 0.516 N1 C4 #2 H6 10 1 5 0 112.033 107.646 4.387 0.303 0.740 N1 C4 #2 H7 10 1 5 0 108.530 107.646 0.884 0.013 0.740 N1 C4 #2 H8 10 1 5 0 109.177 107.646 1.531 0.038 0.740 H6 C4 #2 H7 5 1 5 0 108.789 108.836 -0.047 0.000 0.516 H6 C4 #2 H8 5 1 5 0 108.584 108.836 -0.252 0.001 0.516 H7 C4 #2 H8 5 1 5 0 109.708 108.836 0.872 0.009 0.516 C3 N1 #3 C4 1 10 1 0 114.853 117.909 -3.056 0.234 1.117 C3 N1 #3 C5 1 10 3 0 119.126 119.600 -0.474 0.004 0.821 C4 N1 #3 C5 1 10 3 0 123.895 119.600 4.295 0.322 0.821 N1 C5 #4 O7 10 3 51 0 116.307 114.685 1.622 0.078 1.375 N1 C5 #4 C6 10 3 1 0 123.467 112.735 10.732 2.299 0.984 O7 C5 #4 C6 51 3 1 0 120.169 116.573 3.596 0.321 1.160 C5 O7 #5 H1 3 51 52 0 114.570 111.360 3.210 0.202 0.913 C5 C6 #6 C7 3 1 1 0 112.401 107.517 4.884 0.393 0.777 C5 C6 #6 H9 3 1 5 0 109.342 108.385 0.957 0.013 0.650 C5 C6 #6 H10 3 1 5 0 108.047 108.385 -0.338 0.002 0.650 C7 C6 #6 H9 1 1 5 0 110.149 110.549 -0.400 0.002 0.636 C7 C6 #6 H10 1 1 5 0 109.399 110.549 -1.150 0.019 0.636 H9 C6 #6 H10 5 1 5 0 107.353 108.836 -1.483 0.025 0.516 C6 C7 #7 C8 1 1 1 0 112.347 109.608 2.739 0.137 0.851 C6 C7 #7 H11 1 1 5 0 109.127 110.549 -1.422 0.028 0.636 C6 C7 #7 H12 1 1 5 0 110.260 110.549 -0.289 0.001 0.636 C8 C7 #7 H11 1 1 5 0 110.261 110.549 -0.288 0.001 0.636 C8 C7 #7 H12 1 1 5 0 109.125 110.549 -1.424 0.029 0.636 H11 C7 #7 H12 5 1 5 0 105.497 108.836 -3.339 0.129 0.516 C7 C8 #8 C9 1 1 3 0 112.405 107.517 4.888 0.393 0.777 C7 C8 #8 H13 1 1 5 0 109.406 110.549 -1.143 0.018 0.636 C7 C8 #8 H14 1 1 5 0 110.149 110.549 -0.400 0.002 0.636 C9 C8 #8 H13 3 1 5 0 108.042 108.385 -0.343 0.002 0.650 C9 C8 #8 H14 3 1 5 0 109.337 108.385 0.952 0.013 0.650 H13 C8 #8 H14 5 1 5 0 107.352 108.836 -1.484 0.025 0.516 C8 C9 #9 O8 1 3 51 0 120.168 116.573 3.595 0.320 1.160 C8 C9 #9 N2 1 3 10 0 123.468 112.735 10.733 2.299 0.984 O8 C9 #9 N2 51 3 10 0 116.307 114.685 1.622 0.078 1.375 C9 O8 #10 H2 3 51 52 0 114.570 111.360 3.210 0.202 0.913 C9 N2 #11 C10 3 10 1 0 123.894 119.600 4.294 0.322 0.821 C9 N2 #11 C11 3 10 1 0 119.125 119.600 -0.475 0.004 0.821 C10 N2 #11 C11 1 10 1 0 114.855 117.909 -3.054 0.233 1.117 N2 C10 #12 H15 10 1 5 0 109.179 107.646 1.533 0.038 0.740 N2 C10 #12 H16 10 1 5 0 112.036 107.646 4.390 0.303 0.740 N2 C10 #12 H17 10 1 5 0 108.530 107.646 0.884 0.013 0.740 H15 C10 #12 H16 5 1 5 0 108.588 108.836 -0.248 0.001 0.516 H15 C10 #12 H17 5 1 5 0 109.709 108.836 0.873 0.009 0.516 H16 C10 #12 H17 5 1 5 0 108.779 108.836 -0.057 0.000 0.516 N2 C11 #13 H18 10 1 5 0 109.231 107.646 1.585 0.040 0.740 N2 C11 #13 H19 10 1 5 0 108.628 107.646 0.982 0.016 0.740 N2 C11 #13 H20 10 1 5 0 111.434 107.646 3.788 0.227 0.740 H18 C11 #13 H19 5 1 5 0 109.816 108.836 0.980 0.011 0.516 H18 C11 #13 H20 5 1 5 0 108.719 108.836 -0.117 0.000 0.516 H19 C11 #13 H20 5 1 5 0 109.000 108.836 0.164 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 9.4613 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C3 #1 H3 10 1 5 0 111.428 3.782 0.025 0.061 0.261 H3 C3 #1 N1 5 1 10 0 111.428 3.782 0.000 0.000 0.043 N1 C3 #1 H4 10 1 5 0 109.236 1.590 0.025 0.026 0.261 H4 C3 #1 N1 5 1 10 0 109.236 1.590 0.001 0.000 0.043 N1 C3 #1 H5 10 1 5 0 108.630 0.984 0.025 0.016 0.261 H5 C3 #1 N1 5 1 10 0 108.630 0.984 0.001 0.000 0.043 H3 C3 #1 H4 5 1 5 0 108.713 -0.123 0.000 0.000 0.115 H4 C3 #1 H3 5 1 5 0 108.713 -0.123 0.001 0.000 0.115 H3 C3 #1 H5 5 1 5 0 109.000 0.164 0.000 0.000 0.115 H5 C3 #1 H3 5 1 5 0 109.000 0.164 0.001 0.000 0.115 H4 C3 #1 H5 5 1 5 0 109.821 0.985 0.001 0.000 0.115 H5 C3 #1 H4 5 1 5 0 109.821 0.985 0.001 0.000 0.115 N1 C4 #2 H6 10 1 5 0 112.033 4.387 0.022 0.064 0.261 H6 C4 #2 N1 5 1 10 0 112.033 4.387 -0.002 -0.001 0.043 N1 C4 #2 H7 10 1 5 0 108.530 0.884 0.022 0.013 0.261 H7 C4 #2 N1 5 1 10 0 108.530 0.884 0.001 0.000 0.043 N1 C4 #2 H8 10 1 5 0 109.177 1.531 0.022 0.022 0.261 H8 C4 #2 N1 5 1 10 0 109.177 1.531 0.001 0.000 0.043 H6 C4 #2 H7 5 1 5 0 108.789 -0.047 -0.002 0.000 0.115 H7 C4 #2 H6 5 1 5 0 108.789 -0.047 0.001 0.000 0.115 H6 C4 #2 H8 5 1 5 0 108.584 -0.252 -0.002 0.000 0.115 H8 C4 #2 H6 5 1 5 0 108.584 -0.252 0.001 0.000 0.115 H7 C4 #2 H8 5 1 5 0 109.708 0.872 0.001 0.000 0.115 H8 C4 #2 H7 5 1 5 0 109.708 0.872 0.001 0.000 0.115 C3 N1 #3 C4 1 10 1 0 114.853 -3.056 0.025 -0.012 0.063 C4 N1 #3 C3 1 10 1 0 114.853 -3.056 0.022 -0.011 0.063 C3 N1 #3 C5 1 10 3 0 119.126 -0.474 0.025 0.001 -0.021 C5 N1 #3 C3 3 10 1 0 119.126 -0.474 -0.006 0.002 0.340 C4 N1 #3 C5 1 10 3 0 123.895 4.295 0.022 -0.005 -0.021 C5 N1 #3 C4 3 10 1 0 123.895 4.295 -0.006 -0.021 0.340 N1 C5 #4 O7 10 3 51 0 116.307 1.622 -0.006 -0.007 0.300 O7 C5 #4 N1 51 3 10 0 116.307 1.622 -0.004 -0.005 0.300 N1 C5 #4 C6 10 3 1 0 123.467 10.732 -0.006 -0.114 0.732 C6 C5 #4 N1 1 3 10 0 123.467 10.732 0.025 0.151 0.223 O7 C5 #4 C6 51 3 1 0 120.169 3.596 -0.004 -0.010 0.300 C6 C5 #4 O7 1 3 51 0 120.169 3.596 0.025 0.068 0.300 C5 O7 #5 H1 3 51 52 0 114.570 3.210 -0.004 -0.009 0.300 H1 O7 #5 C5 52 51 3 0 114.570 3.210 -0.002 -0.002 0.100 C5 C6 #6 C7 3 1 1 0 112.401 4.884 0.025 0.028 0.092 C7 C6 #6 C5 1 1 3 0 112.401 4.884 0.032 0.082 0.211 C5 C6 #6 H9 3 1 5 0 109.342 0.957 0.025 0.009 0.157 H9 C6 #6 C5 5 1 3 0 109.342 0.957 0.001 0.000 0.115 C5 C6 #6 H10 3 1 5 0 108.047 -0.338 0.025 -0.003 0.157 H10 C6 #6 C5 5 1 3 0 108.047 -0.338 0.003 0.000 0.115 C7 C6 #6 H9 1 1 5 0 110.149 -0.400 0.032 -0.007 0.227 H9 C6 #6 C7 5 1 1 0 110.149 -0.400 0.001 0.000 0.070 C7 C6 #6 H10 1 1 5 0 109.399 -1.150 0.032 -0.021 0.227 H10 C6 #6 C7 5 1 1 0 109.399 -1.150 0.003 -0.001 0.070 H9 C6 #6 H10 5 1 5 0 107.353 -1.483 0.001 -0.001 0.115 H10 C6 #6 H9 5 1 5 0 107.353 -1.483 0.003 -0.001 0.115 C6 C7 #7 C8 1 1 1 0 112.347 2.739 0.032 0.045 0.206 C8 C7 #7 C6 1 1 1 0 112.347 2.739 0.032 0.045 0.206 C6 C7 #7 H11 1 1 5 0 109.127 -1.422 0.032 -0.026 0.227 H11 C7 #7 C6 5 1 1 0 109.127 -1.422 0.004 -0.001 0.070 C6 C7 #7 H12 1 1 5 0 110.260 -0.289 0.032 -0.005 0.227 H12 C7 #7 C6 5 1 1 0 110.260 -0.289 0.004 0.000 0.070 C8 C7 #7 H11 1 1 5 0 110.261 -0.288 0.032 -0.005 0.227 H11 C7 #7 C8 5 1 1 0 110.261 -0.288 0.004 0.000 0.070 C8 C7 #7 H12 1 1 5 0 109.125 -1.424 0.032 -0.026 0.227 H12 C7 #7 C8 5 1 1 0 109.125 -1.424 0.004 -0.001 0.070 H11 C7 #7 H12 5 1 5 0 105.497 -3.339 0.004 -0.003 0.115 H12 C7 #7 H11 5 1 5 0 105.497 -3.339 0.004 -0.004 0.115 C7 C8 #8 C9 1 1 3 0 112.405 4.888 0.032 0.082 0.211 C9 C8 #8 C7 3 1 1 0 112.405 4.888 0.025 0.028 0.092 C7 C8 #8 H13 1 1 5 0 109.406 -1.143 0.032 -0.021 0.227 H13 C8 #8 C7 5 1 1 0 109.406 -1.143 0.003 -0.001 0.070 C7 C8 #8 H14 1 1 5 0 110.149 -0.400 0.032 -0.007 0.227 H14 C8 #8 C7 5 1 1 0 110.149 -0.400 0.002 0.000 0.070 C9 C8 #8 H13 3 1 5 0 108.042 -0.343 0.025 -0.003 0.157 H13 C8 #8 C9 5 1 3 0 108.042 -0.343 0.003 0.000 0.115 C9 C8 #8 H14 3 1 5 0 109.337 0.952 0.025 0.009 0.157 H14 C8 #8 C9 5 1 3 0 109.337 0.952 0.002 0.000 0.115 H13 C8 #8 H14 5 1 5 0 107.352 -1.484 0.003 -0.001 0.115 H14 C8 #8 H13 5 1 5 0 107.352 -1.484 0.002 -0.001 0.115 C8 C9 #9 O8 1 3 51 0 120.168 3.595 0.025 0.068 0.300 O8 C9 #9 C8 51 3 1 0 120.168 3.595 -0.004 -0.011 0.300 C8 C9 #9 N2 1 3 10 0 123.468 10.733 0.025 0.151 0.223 N2 C9 #9 C8 10 3 1 0 123.468 10.733 -0.006 -0.114 0.732 O8 C9 #9 N2 51 3 10 0 116.307 1.622 -0.004 -0.005 0.300 N2 C9 #9 O8 10 3 51 0 116.307 1.622 -0.006 -0.007 0.300 C9 O8 #10 H2 3 51 52 0 114.570 3.210 -0.004 -0.010 0.300 H2 O8 #10 C9 52 51 3 0 114.570 3.210 -0.002 -0.002 0.100 C9 N2 #11 C10 3 10 1 0 123.894 4.294 -0.006 -0.021 0.340 C10 N2 #11 C9 1 10 3 0 123.894 4.294 0.022 -0.005 -0.021 C9 N2 #11 C11 3 10 1 0 119.125 -0.475 -0.006 0.002 0.340 C11 N2 #11 C9 1 10 3 0 119.125 -0.475 0.025 0.001 -0.021 C10 N2 #11 C11 1 10 1 0 114.855 -3.054 0.022 -0.011 0.063 C11 N2 #11 C10 1 10 1 0 114.855 -3.054 0.025 -0.012 0.063 N2 C10 #12 H15 10 1 5 0 109.179 1.533 0.022 0.022 0.261 H15 C10 #12 N2 5 1 10 0 109.179 1.533 0.001 0.000 0.043 N2 C10 #12 H16 10 1 5 0 112.036 4.390 0.022 0.064 0.261 H16 C10 #12 N2 5 1 10 0 112.036 4.390 -0.002 -0.001 0.043 N2 C10 #12 H17 10 1 5 0 108.530 0.884 0.022 0.013 0.261 H17 C10 #12 N2 5 1 10 0 108.530 0.884 0.001 0.000 0.043 H15 C10 #12 H16 5 1 5 0 108.588 -0.248 0.001 0.000 0.115 H16 C10 #12 H15 5 1 5 0 108.588 -0.248 -0.002 0.000 0.115 H15 C10 #12 H17 5 1 5 0 109.709 0.873 0.001 0.000 0.115 H17 C10 #12 H15 5 1 5 0 109.709 0.873 0.001 0.000 0.115 H16 C10 #12 H17 5 1 5 0 108.779 -0.057 -0.002 0.000 0.115 H17 C10 #12 H16 5 1 5 0 108.779 -0.057 0.001 0.000 0.115 N2 C11 #13 H18 10 1 5 0 109.231 1.585 0.025 0.026 0.261 H18 C11 #13 N2 5 1 10 0 109.231 1.585 0.001 0.000 0.043 N2 C11 #13 H19 10 1 5 0 108.628 0.982 0.025 0.016 0.261 H19 C11 #13 N2 5 1 10 0 108.628 0.982 0.001 0.000 0.043 N2 C11 #13 H20 10 1 5 0 111.434 3.788 0.025 0.061 0.261 H20 C11 #13 N2 5 1 10 0 111.434 3.788 0.000 0.000 0.043 H18 C11 #13 H19 5 1 5 0 109.816 0.980 0.001 0.000 0.115 H19 C11 #13 H18 5 1 5 0 109.816 0.980 0.001 0.000 0.115 H18 C11 #13 H20 5 1 5 0 108.719 -0.117 0.001 0.000 0.115 H20 C11 #13 H18 5 1 5 0 108.719 -0.117 0.000 0.000 0.115 H19 C11 #13 H20 5 1 5 0 109.000 0.164 0.001 0.000 0.115 H20 C11 #13 H19 5 1 5 0 109.000 0.164 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6453 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N1 C4 C5 #4 1 10 1 3 13.866 -0.084 -0.020 C3 N1 C5 C4 #2 1 10 3 1 -14.415 -0.091 -0.020 C4 N1 C5 C3 #1 1 10 3 1 15.188 -0.101 -0.020 N1 C5 O7 C6 #6 10 3 51 1 2.291 0.015 0.129 N1 C5 C6 O7 #5 10 3 1 51 -2.462 0.017 0.129 O7 C5 C6 N1 #3 51 3 1 10 2.376 0.016 0.129 C8 C9 O8 N2 #11 1 3 51 10 -2.379 0.016 0.129 C8 C9 N2 O8 #10 1 3 10 51 2.466 0.017 0.129 O8 C9 N2 C8 #8 51 3 10 1 -2.295 0.015 0.129 C9 N2 C10 C11 #13 3 10 1 1 -15.188 -0.101 -0.020 C9 N2 C11 C10 #12 3 10 1 1 14.415 -0.091 -0.020 C10 N2 C11 C9 #9 1 10 1 3 -13.867 -0.084 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4570 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C3 N1 #3 C4 #2 H6 1 10 1 5 0 172.176 0.032 0.000 0.000 0.779 C3 N1 #3 C4 #2 H7 1 10 1 5 0 -67.686 0.031 0.000 0.000 0.779 C3 N1 #3 C4 #2 H8 1 10 1 5 0 51.861 0.035 0.000 0.000 0.779 C3 N1 #3 C5 #4 O7 1 10 3 51 0 -4.298 0.034 0.000 6.000 0.000 C3 N1 #3 C5 #4 C6 1 10 3 1 0 178.449 0.005 0.647 6.159 0.507 C4 N1 #3 C3 #1 H3 1 10 1 5 0 -171.835 0.035 0.000 0.000 0.779 C4 N1 #3 C3 #1 H4 1 10 1 5 0 -51.705 0.036 0.000 0.000 0.779 C4 N1 #3 C3 #1 H5 1 10 1 5 0 68.073 0.034 0.000 0.000 0.779 C4 N1 #3 C5 #4 O7 1 10 3 51 0 -166.846 0.311 0.000 6.000 0.000 C4 N1 #3 C5 #4 C6 1 10 3 1 0 15.902 1.521 0.647 6.159 0.507 N1 C5 #4 O7 #5 H1 10 3 51 52 0 179.516 0.001 0.000 13.500 0.000 N1 C5 #4 C6 #6 C7 10 3 1 1 0 75.287 0.670 -0.927 1.112 1.388 N1 C5 #4 C6 #6 H9 10 3 1 5 0 -47.366 0.039 -0.412 0.693 0.087 N1 C5 #4 C6 #6 H10 10 3 1 5 0 -163.906 0.060 -0.412 0.693 0.087 C5 N1 #3 C3 #1 H3 3 10 1 5 0 24.088 -1.767 -2.099 1.363 0.021 C5 N1 #3 C3 #1 H4 3 10 1 5 0 144.219 0.282 -2.099 1.363 0.021 C5 N1 #3 C3 #1 H5 3 10 1 5 0 -96.004 0.422 -2.099 1.363 0.021 C5 N1 #3 C4 #2 H6 3 10 1 5 0 -24.606 -1.754 -2.099 1.363 0.021 C5 N1 #3 C4 #2 H7 3 10 1 5 0 95.533 0.416 -2.099 1.363 0.021 C5 N1 #3 C4 #2 H8 3 10 1 5 0 -144.920 0.273 -2.099 1.363 0.021 C5 C6 #6 C7 #7 C8 3 1 1 1 0 -178.859 0.000 0.066 -0.156 0.143 C5 C6 #6 C7 #7 H11 3 1 1 5 0 58.535 -0.153 -0.256 0.058 0.000 C5 C6 #6 C7 #7 H12 3 1 1 5 0 -56.899 -0.157 -0.256 0.058 0.000 O7 C5 #4 C6 #6 C7 51 3 1 1 0 -101.864 0.699 0.000 0.400 0.400 O7 C5 #4 C6 #6 H9 51 3 1 5 0 135.483 1.054 0.000 1.543 0.350 O7 C5 #4 C6 #6 H10 51 3 1 5 0 18.943 0.433 0.000 1.543 0.350 C6 C5 #4 O7 #5 H1 1 3 51 52 0 -3.134 0.041 0.000 13.549 0.000 C6 C7 #7 C8 #8 C9 1 1 1 3 0 -178.861 0.000 0.066 -0.156 0.143 C6 C7 #7 C8 #8 H13 1 1 1 5 0 61.111 -0.009 0.639 -0.630 0.264 C6 C7 #7 C8 #8 H14 1 1 1 5 0 -56.669 0.057 0.639 -0.630 0.264 C7 C8 #8 C9 #9 O8 1 1 3 51 0 -101.866 0.700 0.000 0.400 0.400 C7 C8 #8 C9 #9 N2 1 1 3 10 0 75.282 0.670 -0.927 1.112 1.388 C8 C7 #7 C6 #6 H9 1 1 1 5 0 -56.662 0.057 0.639 -0.630 0.264 C8 C7 #7 C6 #6 H10 1 1 1 5 0 61.115 -0.009 0.639 -0.630 0.264 C8 C9 #9 O8 #10 H2 1 3 51 52 0 -3.141 0.041 0.000 13.549 0.000 C8 C9 #9 N2 #11 C10 1 3 10 1 0 15.904 1.521 0.647 6.159 0.507 C8 C9 #9 N2 #11 C11 1 3 10 1 0 178.452 0.005 0.647 6.159 0.507 C9 C8 #8 C7 #7 H11 3 1 1 5 0 -56.897 -0.157 -0.256 0.058 0.000 C9 C8 #8 C7 #7 H12 3 1 1 5 0 58.536 -0.153 -0.256 0.058 0.000 C9 N2 #11 C10 #12 H15 3 10 1 5 0 -144.924 0.273 -2.099 1.363 0.021 C9 N2 #11 C10 #12 H16 3 10 1 5 0 -24.601 -1.754 -2.099 1.363 0.021 C9 N2 #11 C10 #12 H17 3 10 1 5 0 95.527 0.415 -2.099 1.363 0.021 C9 N2 #11 C11 #13 H18 3 10 1 5 0 144.225 0.281 -2.099 1.363 0.021 C9 N2 #11 C11 #13 H19 3 10 1 5 0 -96.008 0.422 -2.099 1.363 0.021 C9 N2 #11 C11 #13 H20 3 10 1 5 0 24.087 -1.767 -2.099 1.363 0.021 O8 C9 #9 C8 #8 H13 51 3 1 5 0 18.949 0.433 0.000 1.543 0.350 O8 C9 #9 C8 #8 H14 51 3 1 5 0 135.483 1.054 0.000 1.543 0.350 O8 C9 #9 N2 #11 C10 51 3 10 1 0 -166.847 0.311 0.000 6.000 0.000 O8 C9 #9 N2 #11 C11 51 3 10 1 0 -4.299 0.034 0.000 6.000 0.000 N2 C9 #9 C8 #8 H13 10 3 1 5 0 -163.904 0.060 -0.412 0.693 0.087 N2 C9 #9 C8 #8 H14 10 3 1 5 0 -47.370 0.039 -0.412 0.693 0.087 N2 C9 #9 O8 #10 H2 10 3 51 52 0 179.513 0.001 0.000 13.500 0.000 C10 N2 #11 C11 #13 H18 1 10 1 5 0 -51.698 0.036 0.000 0.000 0.779 C10 N2 #11 C11 #13 H19 1 10 1 5 0 68.069 0.034 0.000 0.000 0.779 C10 N2 #11 C11 #13 H20 1 10 1 5 0 -171.837 0.035 0.000 0.000 0.779 C11 N2 #11 C10 #12 H15 1 10 1 5 0 51.858 0.035 0.000 0.000 0.779 C11 N2 #11 C10 #12 H16 1 10 1 5 0 172.180 0.032 0.000 0.000 0.779 C11 N2 #11 C10 #12 H17 1 10 1 5 0 -67.691 0.031 0.000 0.000 0.779 H9 C6 #6 C7 #7 H11 5 1 1 5 0 -179.269 0.000 0.284 -1.386 0.314 H9 C6 #6 C7 #7 H12 5 1 1 5 0 65.298 -0.937 0.284 -1.386 0.314 H10 C6 #6 C7 #7 H11 5 1 1 5 0 -61.492 -0.860 0.284 -1.386 0.314 H10 C6 #6 C7 #7 H12 5 1 1 5 0 -176.925 -0.002 0.284 -1.386 0.314 H11 C7 #7 C8 #8 H13 5 1 1 5 0 -176.924 -0.002 0.284 -1.386 0.314 H11 C7 #7 C8 #8 H14 5 1 1 5 0 65.295 -0.937 0.284 -1.386 0.314 H12 C7 #7 C8 #8 H13 5 1 1 5 0 -61.491 -0.860 0.284 -1.386 0.314 H12 C7 #7 C8 #8 H14 5 1 1 5 0 -179.272 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 1.7650 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 44.418 17.476 43.286 -25.810 25.177 1.765 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O7 #5 C3 #1 2.649 1.192 2.026 -0.835 -12.463 3.627 0.055 O7 #5 C4 #2 3.613 -0.055 0.057 -0.112 -9.182 3.627 0.055 C6 #6 C3 #1 3.864 -0.067 0.086 -0.153 1.165 3.938 0.068 C6 #6 C4 #2 3.033 0.732 1.469 -0.737 1.479 3.938 0.068 C7 #7 C4 #2 3.571 -0.027 0.230 -0.256 0.000 3.938 0.068 C7 #7 N1 #3 3.264 0.182 0.637 -0.455 0.000 3.914 0.070 C7 #7 O7 #5 3.388 -0.041 0.129 -0.171 0.000 3.627 0.055 C8 #8 C5 #4 3.911 -0.068 0.080 -0.147 3.640 3.961 0.068 C9 #9 C6 #6 3.911 -0.068 0.080 -0.147 3.640 3.961 0.068 O8 #10 C7 #7 3.388 -0.041 0.129 -0.171 0.000 3.627 0.055 N2 #11 C7 #7 3.264 0.182 0.637 -0.455 0.000 3.914 0.070 C10 #12 C7 #7 3.571 -0.027 0.230 -0.256 0.000 3.938 0.068 C10 #12 C8 #8 3.033 0.732 1.469 -0.737 1.479 3.938 0.068 C10 #12 O8 #10 3.613 -0.055 0.057 -0.112 -9.182 3.627 0.055 C11 #13 C8 #8 3.864 -0.067 0.086 -0.153 1.165 3.938 0.068 C11 #13 O8 #10 2.649 1.192 2.027 -0.835 -12.464 3.627 0.055 H1 #14 C6 #6 2.494 0.422 0.809 -0.387 2.986 3.276 0.033 H1 #14 C7 #7 3.423 -0.031 0.019 -0.050 0.000 3.276 0.033 H2 #15 C7 #7 3.423 -0.031 0.019 -0.050 0.000 3.276 0.033 H2 #15 C8 #8 2.494 0.422 0.809 -0.387 2.986 3.276 0.033 H3 #16 C4 #2 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028 H3 #16 C5 #4 2.571 0.862 1.374 -0.512 0.000 3.633 0.027 H3 #16 O7 #5 2.253 0.697 1.237 -0.540 0.000 3.035 0.039 H4 #17 C4 #2 2.655 0.541 0.943 -0.402 0.000 3.599 0.028 H4 #17 C5 #4 3.264 -0.006 0.104 -0.110 0.000 3.633 0.027 H5 #18 C4 #2 2.770 0.306 0.613 -0.306 0.000 3.599 0.028 H5 #18 C5 #4 2.978 0.104 0.303 -0.200 0.000 3.633 0.027 H5 #18 O7 #5 3.139 -0.038 0.025 -0.063 0.000 3.035 0.039 H6 #19 C3 #1 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028 H6 #19 C5 #4 2.669 0.555 0.958 -0.403 0.000 3.633 0.027 H6 #19 C6 #6 2.619 0.637 1.075 -0.438 0.000 3.599 0.028 H6 #19 C7 #7 2.938 0.115 0.324 -0.210 0.000 3.599 0.028 H6 #19 C8 #8 3.839 -0.025 0.012 -0.037 0.000 3.599 0.028 H7 #20 C3 #1 2.765 0.315 0.625 -0.310 0.000 3.599 0.028 H7 #20 C5 #4 3.028 0.072 0.252 -0.179 0.000 3.633 0.027 H7 #20 C6 #6 3.574 -0.028 0.031 -0.059 0.000 3.599 0.028 H7 #20 H4 #17 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H7 #20 H5 #18 2.627 0.003 0.099 -0.096 0.000 2.970 0.022 H8 #21 C3 #1 2.654 0.542 0.945 -0.403 0.000 3.599 0.028 H8 #21 C5 #4 3.302 -0.012 0.091 -0.102 0.000 3.633 0.027 H8 #21 H4 #17 2.378 0.126 0.309 -0.183 0.000 2.970 0.022 H8 #21 H5 #18 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H9 #22 C4 #2 2.779 0.293 0.593 -0.300 0.000 3.599 0.028 H9 #22 N1 #3 2.774 0.275 0.576 -0.302 0.000 3.563 0.030 H9 #22 O7 #5 3.213 -0.035 0.019 -0.054 0.000 3.035 0.039 H9 #22 C8 #8 2.781 0.289 0.587 -0.298 0.000 3.599 0.028 H9 #22 H6 #19 2.184 0.433 0.749 -0.316 0.000 2.970 0.022 H9 #22 H7 #20 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022 H10 #23 N1 #3 3.385 -0.026 0.057 -0.083 0.000 3.563 0.030 H10 #23 O7 #5 2.529 0.104 0.361 -0.257 0.000 3.035 0.039 H10 #23 C8 #8 2.805 0.254 0.537 -0.283 0.000 3.599 0.028 H10 #23 H1 #14 2.167 0.204 0.423 -0.219 0.000 2.792 0.021 H11 #24 N1 #3 3.598 -0.030 0.026 -0.056 0.000 3.563 0.030 H11 #24 C5 #4 2.768 0.347 0.667 -0.320 0.000 3.633 0.027 H11 #24 O7 #5 3.246 -0.034 0.016 -0.051 0.000 3.035 0.039 H11 #24 C9 #9 2.773 0.338 0.654 -0.316 0.000 3.633 0.027 H11 #24 N2 #11 3.017 0.052 0.228 -0.175 0.000 3.563 0.030 H11 #24 C10 #12 3.038 0.053 0.222 -0.169 0.000 3.599 0.028 H11 #24 H9 #22 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #24 H10 #23 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H12 #25 C4 #2 3.038 0.053 0.222 -0.169 0.000 3.599 0.028 H12 #25 N1 #3 3.017 0.052 0.228 -0.175 0.000 3.563 0.030 H12 #25 C5 #4 2.773 0.338 0.654 -0.316 0.000 3.633 0.027 H12 #25 C9 #9 2.768 0.347 0.667 -0.320 0.000 3.633 0.027 H12 #25 O8 #10 3.246 -0.034 0.016 -0.051 0.000 3.035 0.039 H12 #25 N2 #11 3.598 -0.030 0.026 -0.056 0.000 3.563 0.030 H12 #25 H6 #19 2.381 0.123 0.304 -0.181 0.000 2.970 0.022 H12 #25 H9 #22 2.550 0.024 0.140 -0.116 0.000 2.970 0.022 H12 #25 H10 #23 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H13 #26 C6 #6 2.805 0.254 0.537 -0.283 0.000 3.599 0.028 H13 #26 O8 #10 2.529 0.104 0.361 -0.257 0.000 3.035 0.039 H13 #26 N2 #11 3.385 -0.026 0.057 -0.083 0.000 3.563 0.030 H13 #26 H2 #15 2.167 0.204 0.423 -0.219 0.000 2.792 0.021 H13 #26 H9 #22 2.582 0.014 0.121 -0.107 0.000 2.970 0.022 H13 #26 H11 #24 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H13 #26 H12 #25 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H14 #27 C6 #6 2.781 0.289 0.587 -0.298 0.000 3.599 0.028 H14 #27 O8 #10 3.212 -0.035 0.019 -0.054 0.000 3.035 0.039 H14 #27 N2 #11 2.774 0.275 0.576 -0.302 0.000 3.563 0.030 H14 #27 C10 #12 2.779 0.293 0.593 -0.300 0.000 3.599 0.028 H14 #27 H9 #22 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022 H14 #27 H10 #23 2.582 0.014 0.121 -0.107 0.000 2.970 0.022 H14 #27 H11 #24 2.550 0.024 0.140 -0.116 0.000 2.970 0.022 H14 #27 H12 #25 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H15 #28 C9 #9 3.302 -0.012 0.091 -0.102 0.000 3.633 0.027 H15 #28 C11 #13 2.654 0.542 0.945 -0.403 0.000 3.599 0.028 H16 #29 C6 #6 3.839 -0.025 0.012 -0.037 0.000 3.599 0.028 H16 #29 C7 #7 2.938 0.115 0.324 -0.210 0.000 3.599 0.028 H16 #29 C8 #8 2.620 0.637 1.075 -0.438 0.000 3.599 0.028 H16 #29 C9 #9 2.670 0.555 0.958 -0.403 0.000 3.633 0.027 H16 #29 C11 #13 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028 H16 #29 H11 #24 2.381 0.123 0.304 -0.181 0.000 2.970 0.022 H16 #29 H14 #27 2.184 0.433 0.749 -0.316 0.000 2.970 0.022 H17 #30 C8 #8 3.574 -0.028 0.031 -0.059 0.000 3.599 0.028 H17 #30 C9 #9 3.028 0.072 0.252 -0.179 0.000 3.633 0.027 H17 #30 C11 #13 2.765 0.314 0.624 -0.310 0.000 3.599 0.028 H17 #30 H14 #27 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022 H18 #31 C9 #9 3.264 -0.006 0.104 -0.110 0.000 3.633 0.027 H18 #31 C10 #12 2.655 0.541 0.943 -0.402 0.000 3.599 0.028 H18 #31 H15 #28 2.378 0.126 0.309 -0.183 0.000 2.970 0.022 H18 #31 H17 #30 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H19 #32 C9 #9 2.978 0.104 0.303 -0.200 0.000 3.633 0.027 H19 #32 O8 #10 3.139 -0.038 0.025 -0.063 0.000 3.035 0.039 H19 #32 C10 #12 2.770 0.307 0.613 -0.306 0.000 3.599 0.028 H19 #32 H15 #28 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H19 #32 H17 #30 2.627 0.003 0.099 -0.096 0.000 2.970 0.022 H20 #33 C9 #9 2.571 0.862 1.374 -0.512 0.000 3.633 0.027 H20 #33 O8 #10 2.253 0.697 1.236 -0.540 0.000 3.035 0.039 H20 #33 C10 #12 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,4'-BIS(DIMETHYLAMINO)BENZOPHENONE PENTAFLUOROPHENOL (AT - 981051414 New Structure Name/Conformational Index: FUVNEP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 O=CR N1 #2 NC=C N2 #3 NC=C C7 #4 CR C8 #5 CR C9 #6 CB C10 #7 CB C11 #8 CB C12 #9 CB C13 #10 CB C14 #11 CB C15 #12 C=OR C16 #13 CB C17 #14 CB C18 #15 CB C19 #16 CB C20 #17 CB C21 #18 CB C22 #19 CR C23 #20 CR H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H13 #32 HC H14 #33 HC H15 #34 HC H16 #35 HC H17 #36 HC H18 #37 HC H19 #38 HC H20 #39 HC H21 #40 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 7 N1 #2 40 N2 #3 40 C7 #4 1 C8 #5 1 C9 #6 37 C10 #7 37 C11 #8 37 C12 #9 37 C13 #10 37 C14 #11 37 C15 #12 3 C16 #13 37 C17 #14 37 C18 #15 37 C19 #16 37 C20 #17 37 C21 #18 37 C22 #19 1 C23 #20 1 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H13 #32 5 H14 #33 5 H15 #34 5 H16 #35 5 H17 #36 5 H18 #37 5 H19 #38 5 H20 #39 5 H21 #40 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 N1 #2 0.000 N2 #3 0.000 C7 #4 0.000 C8 #5 0.000 C9 #6 0.000 C10 #7 0.000 C11 #8 0.000 C12 #9 0.000 C13 #10 0.000 C14 #11 0.000 C15 #12 0.000 C16 #13 0.000 C17 #14 0.000 C18 #15 0.000 C19 #16 0.000 C20 #17 0.000 C21 #18 0.000 C22 #19 0.000 C23 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.000 H15 #34 0.000 H16 #35 0.000 H17 #36 0.000 H18 #37 0.000 H19 #38 0.000 H20 #39 0.000 H21 #40 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.570 N1 #2 -0.838 N2 #3 -0.838 C7 #4 0.369 C8 #5 0.369 C9 #6 0.100 C10 #7 -0.150 C11 #8 -0.150 C12 #9 0.086 C13 #10 -0.150 C14 #11 -0.150 C15 #12 0.398 C16 #13 0.086 C17 #14 -0.150 C18 #15 -0.150 C19 #16 0.100 C20 #17 -0.150 C21 #18 -0.150 C22 #19 0.369 C23 #20 0.369 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.150 H15 #34 0.150 H16 #35 0.150 H17 #36 0.150 H18 #37 0.150 H19 #38 0.150 H20 #39 0.150 H21 #40 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 72.90971 Bond Stretching 4.42923 Angle Bending 15.15608 Out-of-Plane Bending -0.40395 Stretch-Bend 1.17457 Bond Torsion Rotatable Bonds 11.69450 Ring Bonds 0.13165 Total Torsion 11.82615 Nonbonded vdW Repulsion 104.43082 vdW Attraction -49.10453 Net vdW 55.32629 Electrostatic -14.59867 RMS gradient = 3.09E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 C15 #12 7 3 0 1.229 1.222 0.007 0.039 12.950 N1 #2 C7 #4 40 1 0 1.462 1.446 0.016 0.093 4.922 N1 #2 C8 #5 40 1 0 1.463 1.446 0.017 0.094 4.922 N1 #2 C9 #6 40 37 0 1.400 1.398 0.002 0.002 6.168 N2 #3 C19 #16 40 37 0 1.400 1.398 0.002 0.002 6.168 N2 #3 C22 #19 40 1 0 1.462 1.446 0.016 0.093 4.922 N2 #3 C23 #20 40 1 0 1.463 1.446 0.017 0.094 4.922 C7 #4 H5 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #4 H6 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #4 H7 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #5 H2 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #5 H3 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #5 H4 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #6 C10 #7 37 37 0 1.407 1.374 0.033 0.419 5.573 C9 #6 C14 #11 37 37 0 1.408 1.374 0.034 0.434 5.573 C10 #7 C11 #8 37 37 0 1.402 1.374 0.028 0.307 5.573 C10 #7 H14 #33 37 5 0 1.086 1.084 0.002 0.001 5.306 C11 #8 C12 #9 37 37 0 1.392 1.374 0.018 0.131 5.573 C11 #8 H15 #34 37 5 0 1.088 1.084 0.004 0.006 5.306 C12 #9 C13 #10 37 37 0 1.393 1.374 0.019 0.139 5.573 C12 #9 C15 #12 37 3 1 1.484 1.457 0.027 0.225 4.488 C13 #10 C14 #11 37 37 0 1.403 1.374 0.029 0.326 5.573 C13 #10 H16 #35 37 5 0 1.087 1.084 0.003 0.003 5.306 C14 #11 H17 #36 37 5 0 1.086 1.084 0.002 0.002 5.306 C15 #12 C16 #13 3 37 1 1.484 1.457 0.027 0.226 4.488 C16 #13 C17 #14 37 37 0 1.392 1.374 0.018 0.131 5.573 C16 #13 C21 #18 37 37 0 1.393 1.374 0.019 0.139 5.573 C17 #14 C18 #15 37 37 0 1.402 1.374 0.028 0.306 5.573 C17 #14 H21 #40 37 5 0 1.088 1.084 0.004 0.006 5.306 C18 #15 C19 #16 37 37 0 1.407 1.374 0.033 0.419 5.573 C18 #15 H20 #39 37 5 0 1.086 1.084 0.002 0.001 5.306 C19 #16 C20 #17 37 37 0 1.408 1.374 0.034 0.433 5.573 C20 #17 C21 #18 37 37 0 1.403 1.374 0.029 0.325 5.573 C20 #17 H19 #38 37 5 0 1.086 1.084 0.002 0.002 5.306 C21 #18 H18 #37 37 5 0 1.087 1.084 0.003 0.003 5.306 C22 #19 H8 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C22 #19 H9 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C22 #19 H10 #29 1 5 0 1.096 1.093 0.003 0.002 4.766 C23 #20 H11 #30 1 5 0 1.096 1.093 0.003 0.003 4.766 C23 #20 H12 #31 1 5 0 1.096 1.093 0.003 0.002 4.766 C23 #20 H13 #32 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 4.4292 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C7 N1 #2 C8 1 40 1 0 115.408 113.703 1.705 0.067 1.064 C7 N1 #2 C9 1 40 37 0 119.073 107.349 11.724 2.310 0.835 C8 N1 #2 C9 1 40 37 0 118.860 107.349 11.511 2.231 0.835 C19 N2 #3 C22 37 40 1 0 119.076 107.349 11.727 2.311 0.835 C19 N2 #3 C23 37 40 1 0 118.860 107.349 11.511 2.231 0.835 C22 N2 #3 C23 1 40 1 0 115.410 113.703 1.707 0.067 1.064 N1 C7 #4 H5 40 1 5 0 111.248 109.870 1.378 0.030 0.719 N1 C7 #4 H6 40 1 5 0 111.201 109.870 1.331 0.028 0.719 N1 C7 #4 H7 40 1 5 0 111.075 109.870 1.205 0.023 0.719 H5 C7 #4 H6 5 1 5 0 105.796 108.836 -3.040 0.107 0.516 H5 C7 #4 H7 5 1 5 0 109.730 108.836 0.894 0.009 0.516 H6 C7 #4 H7 5 1 5 0 107.596 108.836 -1.240 0.018 0.516 N1 C8 #5 H2 40 1 5 0 111.086 109.870 1.216 0.023 0.719 N1 C8 #5 H3 40 1 5 0 111.212 109.870 1.342 0.028 0.719 N1 C8 #5 H4 40 1 5 0 111.311 109.870 1.441 0.032 0.719 H2 C8 #5 H3 5 1 5 0 109.694 108.836 0.858 0.008 0.516 H2 C8 #5 H4 5 1 5 0 107.503 108.836 -1.333 0.020 0.516 H3 C8 #5 H4 5 1 5 0 105.838 108.836 -2.998 0.104 0.516 N1 C9 #6 C10 40 37 37 0 122.179 121.633 0.546 0.007 1.045 N1 C9 #6 C14 40 37 37 0 121.961 121.633 0.328 0.002 1.045 C10 C9 #6 C14 37 37 37 0 115.834 119.977 -4.143 0.259 0.669 C9 C10 #7 C11 37 37 37 0 122.342 119.977 2.365 0.081 0.669 C9 C10 #7 H14 37 37 5 0 121.126 120.571 0.555 0.004 0.563 C11 C10 #7 H14 37 37 5 0 116.531 120.571 -4.040 0.207 0.563 C10 C11 #8 C12 37 37 37 0 120.201 119.977 0.224 0.001 0.669 C10 C11 #8 H15 37 37 5 0 119.582 120.571 -0.989 0.012 0.563 C12 C11 #8 H15 37 37 5 0 120.216 120.571 -0.355 0.002 0.563 C11 C12 #9 C13 37 37 37 0 119.127 119.977 -0.850 0.011 0.669 C11 C12 #9 C15 37 37 3 1 118.791 114.475 4.316 0.316 0.798 C13 C12 #9 C15 37 37 3 1 122.056 114.475 7.581 0.952 0.798 C12 C13 #10 C14 37 37 37 0 119.998 119.977 0.021 0.000 0.669 C12 C13 #10 H16 37 37 5 0 121.219 120.571 0.648 0.005 0.563 C14 C13 #10 H16 37 37 5 0 118.779 120.571 -1.792 0.040 0.563 C9 C14 #11 C13 37 37 37 0 122.476 119.977 2.499 0.090 0.669 C9 C14 #11 H17 37 37 5 0 120.871 120.571 0.300 0.001 0.563 C13 C14 #11 H17 37 37 5 0 116.654 120.571 -3.917 0.195 0.563 O2 C15 #12 C12 7 3 37 1 119.244 119.968 -0.724 0.008 0.734 O2 C15 #12 C16 7 3 37 1 119.239 119.968 -0.729 0.009 0.734 C12 C15 #12 C16 37 3 37 2 121.517 115.566 5.951 0.694 0.933 C15 C16 #13 C17 3 37 37 1 118.788 114.475 4.313 0.316 0.798 C15 C16 #13 C21 3 37 37 1 122.061 114.475 7.586 0.954 0.798 C17 C16 #13 C21 37 37 37 0 119.125 119.977 -0.852 0.011 0.669 C16 C17 #14 C18 37 37 37 0 120.202 119.977 0.225 0.001 0.669 C16 C17 #14 H21 37 37 5 0 120.222 120.571 -0.349 0.002 0.563 C18 C17 #14 H21 37 37 5 0 119.576 120.571 -0.995 0.012 0.563 C17 C18 #15 C19 37 37 37 0 122.344 119.977 2.367 0.081 0.669 C17 C18 #15 H20 37 37 5 0 116.534 120.571 -4.037 0.207 0.563 C19 C18 #15 H20 37 37 5 0 121.121 120.571 0.550 0.004 0.563 N2 C19 #16 C18 40 37 37 0 122.183 121.633 0.550 0.007 1.045 N2 C19 #16 C20 40 37 37 0 121.960 121.633 0.327 0.002 1.045 C18 C19 #16 C20 37 37 37 0 115.830 119.977 -4.147 0.259 0.669 C19 C20 #17 C21 37 37 37 0 122.480 119.977 2.503 0.090 0.669 C19 C20 #17 H19 37 37 5 0 120.871 120.571 0.300 0.001 0.563 C21 C20 #17 H19 37 37 5 0 116.649 120.571 -3.922 0.195 0.563 C16 C21 #18 C20 37 37 37 0 119.997 119.977 0.020 0.000 0.669 C16 C21 #18 H18 37 37 5 0 121.212 120.571 0.641 0.005 0.563 C20 C21 #18 H18 37 37 5 0 118.786 120.571 -1.785 0.040 0.563 N2 C22 #19 H8 40 1 5 0 111.204 109.870 1.334 0.028 0.719 N2 C22 #19 H9 40 1 5 0 111.244 109.870 1.374 0.029 0.719 N2 C22 #19 H10 40 1 5 0 111.071 109.870 1.201 0.023 0.719 H8 C22 #19 H9 5 1 5 0 105.803 108.836 -3.033 0.106 0.516 H8 C22 #19 H10 5 1 5 0 107.597 108.836 -1.239 0.018 0.516 H9 C22 #19 H10 5 1 5 0 109.726 108.836 0.890 0.009 0.516 N2 C23 #20 H11 40 1 5 0 111.309 109.870 1.439 0.032 0.719 N2 C23 #20 H12 40 1 5 0 111.087 109.870 1.217 0.023 0.719 N2 C23 #20 H13 40 1 5 0 111.221 109.870 1.351 0.028 0.719 H11 C23 #20 H12 5 1 5 0 107.496 108.836 -1.340 0.020 0.516 H11 C23 #20 H13 5 1 5 0 105.836 108.836 -3.000 0.104 0.516 H12 C23 #20 H13 5 1 5 0 109.694 108.836 0.858 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 15.1561 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C7 N1 #2 C8 1 40 1 0 115.408 1.705 0.016 0.021 0.300 C8 N1 #2 C7 1 40 1 0 115.408 1.705 0.017 0.021 0.300 C7 N1 #2 C9 1 40 37 0 119.073 11.724 0.016 0.074 0.153 C9 N1 #2 C7 37 40 1 0 119.073 11.724 0.002 0.038 0.590 C8 N1 #2 C9 1 40 37 0 118.860 11.511 0.017 0.073 0.153 C9 N1 #2 C8 37 40 1 0 118.860 11.511 0.002 0.037 0.590 C19 N2 #3 C22 37 40 1 0 119.076 11.727 0.002 0.038 0.590 C22 N2 #3 C19 1 40 37 0 119.076 11.727 0.016 0.074 0.153 C19 N2 #3 C23 37 40 1 0 118.860 11.511 0.002 0.037 0.590 C23 N2 #3 C19 1 40 37 0 118.860 11.511 0.017 0.073 0.153 C22 N2 #3 C23 1 40 1 0 115.410 1.707 0.016 0.021 0.300 C23 N2 #3 C22 1 40 1 0 115.410 1.707 0.017 0.021 0.300 N1 C7 #4 H5 40 1 5 0 111.248 1.378 0.016 0.019 0.335 H5 C7 #4 N1 5 1 40 0 111.248 1.378 0.002 0.000 0.023 N1 C7 #4 H6 40 1 5 0 111.201 1.331 0.016 0.018 0.335 H6 C7 #4 N1 5 1 40 0 111.201 1.331 0.003 0.000 0.023 N1 C7 #4 H7 40 1 5 0 111.075 1.205 0.016 0.017 0.335 H7 C7 #4 N1 5 1 40 0 111.075 1.205 0.002 0.000 0.023 H5 C7 #4 H6 5 1 5 0 105.796 -3.040 0.002 -0.002 0.115 H6 C7 #4 H5 5 1 5 0 105.796 -3.040 0.003 -0.003 0.115 H5 C7 #4 H7 5 1 5 0 109.730 0.894 0.002 0.001 0.115 H7 C7 #4 H5 5 1 5 0 109.730 0.894 0.002 0.001 0.115 H6 C7 #4 H7 5 1 5 0 107.596 -1.240 0.003 -0.001 0.115 H7 C7 #4 H6 5 1 5 0 107.596 -1.240 0.002 -0.001 0.115 N1 C8 #5 H2 40 1 5 0 111.086 1.216 0.017 0.017 0.335 H2 C8 #5 N1 5 1 40 0 111.086 1.216 0.003 0.000 0.023 N1 C8 #5 H3 40 1 5 0 111.212 1.342 0.017 0.019 0.335 H3 C8 #5 N1 5 1 40 0 111.212 1.342 0.002 0.000 0.023 N1 C8 #5 H4 40 1 5 0 111.311 1.441 0.017 0.020 0.335 H4 C8 #5 N1 5 1 40 0 111.311 1.441 0.003 0.000 0.023 H2 C8 #5 H3 5 1 5 0 109.694 0.858 0.003 0.001 0.115 H3 C8 #5 H2 5 1 5 0 109.694 0.858 0.002 0.001 0.115 H2 C8 #5 H4 5 1 5 0 107.503 -1.333 0.003 -0.001 0.115 H4 C8 #5 H2 5 1 5 0 107.503 -1.333 0.003 -0.001 0.115 H3 C8 #5 H4 5 1 5 0 105.838 -2.998 0.002 -0.002 0.115 H4 C8 #5 H3 5 1 5 0 105.838 -2.998 0.003 -0.002 0.115 N1 C9 #6 C10 40 37 37 0 122.179 0.546 0.002 0.003 0.901 C10 C9 #6 N1 37 37 40 0 122.179 0.546 0.033 0.020 0.429 N1 C9 #6 C14 40 37 37 0 121.961 0.328 0.002 0.002 0.901 C14 C9 #6 N1 37 37 40 0 121.961 0.328 0.034 0.012 0.429 C10 C9 #6 C14 37 37 37 0 115.834 -4.143 0.033 0.143 -0.411 C14 C9 #6 C10 37 37 37 0 115.834 -4.143 0.034 0.146 -0.411 C9 C10 #7 C11 37 37 37 0 122.342 2.365 0.033 -0.082 -0.411 C11 C10 #7 C9 37 37 37 0 122.342 2.365 0.028 -0.069 -0.411 C9 C10 #7 H14 37 37 5 0 121.126 0.555 0.033 0.012 0.250 H14 C10 #7 C9 5 37 37 0 121.126 0.555 0.002 0.001 0.279 C11 C10 #7 H14 37 37 5 0 116.531 -4.040 0.028 -0.072 0.250 H14 C10 #7 C11 5 37 37 0 116.531 -4.040 0.002 -0.005 0.279 C10 C11 #8 C12 37 37 37 0 120.201 0.224 0.028 -0.007 -0.411 C12 C11 #8 C10 37 37 37 0 120.201 0.224 0.018 -0.004 -0.411 C10 C11 #8 H15 37 37 5 0 119.582 -0.989 0.028 -0.018 0.250 H15 C11 #8 C10 5 37 37 0 119.582 -0.989 0.004 -0.003 0.279 C12 C11 #8 H15 37 37 5 0 120.216 -0.355 0.018 -0.004 0.250 H15 C11 #8 C12 5 37 37 0 120.216 -0.355 0.004 -0.001 0.279 C11 C12 #9 C13 37 37 37 0 119.127 -0.850 0.018 0.016 -0.411 C13 C12 #9 C11 37 37 37 0 119.127 -0.850 0.019 0.017 -0.411 C11 C12 #9 C15 37 37 3 1 118.791 4.316 0.018 0.043 0.217 C15 C12 #9 C11 3 37 37 1 118.791 4.316 0.027 0.053 0.179 C13 C12 #9 C15 37 37 3 1 122.056 7.581 0.019 0.078 0.217 C15 C12 #9 C13 3 37 37 1 122.056 7.581 0.027 0.092 0.179 C12 C13 #10 C14 37 37 37 0 119.998 0.021 0.019 0.000 -0.411 C14 C13 #10 C12 37 37 37 0 119.998 0.021 0.029 -0.001 -0.411 C12 C13 #10 H16 37 37 5 0 121.219 0.648 0.019 0.008 0.250 H16 C13 #10 C12 5 37 37 0 121.219 0.648 0.003 0.001 0.279 C14 C13 #10 H16 37 37 5 0 118.779 -1.792 0.029 -0.033 0.250 H16 C13 #10 C14 5 37 37 0 118.779 -1.792 0.003 -0.004 0.279 C9 C14 #11 C13 37 37 37 0 122.476 2.499 0.034 -0.088 -0.411 C13 C14 #11 C9 37 37 37 0 122.476 2.499 0.029 -0.076 -0.411 C9 C14 #11 H17 37 37 5 0 120.871 0.300 0.034 0.006 0.250 H17 C14 #11 C9 5 37 37 0 120.871 0.300 0.002 0.000 0.279 C13 C14 #11 H17 37 37 5 0 116.654 -3.917 0.029 -0.072 0.250 H17 C14 #11 C13 5 37 37 0 116.654 -3.917 0.002 -0.005 0.279 O2 C15 #12 C12 7 3 37 2 119.244 -0.724 0.007 -0.008 0.707 C12 C15 #12 O2 37 3 7 2 119.244 -0.724 0.027 0.000 0.007 O2 C15 #12 C16 7 3 37 2 119.239 -0.729 0.007 -0.008 0.707 C16 C15 #12 O2 37 3 7 2 119.239 -0.729 0.027 0.000 0.007 C12 C15 #12 C16 37 3 37 3 121.517 5.951 0.027 0.122 0.300 C16 C15 #12 C12 37 3 37 3 121.517 5.951 0.027 0.122 0.300 C15 C16 #13 C17 3 37 37 1 118.788 4.313 0.027 0.053 0.179 C17 C16 #13 C15 37 37 3 1 118.788 4.313 0.018 0.043 0.217 C15 C16 #13 C21 3 37 37 1 122.061 7.586 0.027 0.093 0.179 C21 C16 #13 C15 37 37 3 1 122.061 7.586 0.019 0.078 0.217 C17 C16 #13 C21 37 37 37 0 119.125 -0.852 0.018 0.016 -0.411 C21 C16 #13 C17 37 37 37 0 119.125 -0.852 0.019 0.017 -0.411 C16 C17 #14 C18 37 37 37 0 120.202 0.225 0.018 -0.004 -0.411 C18 C17 #14 C16 37 37 37 0 120.202 0.225 0.028 -0.007 -0.411 C16 C17 #14 H21 37 37 5 0 120.222 -0.349 0.018 -0.004 0.250 H21 C17 #14 C16 5 37 37 0 120.222 -0.349 0.004 -0.001 0.279 C18 C17 #14 H21 37 37 5 0 119.576 -0.995 0.028 -0.018 0.250 H21 C17 #14 C18 5 37 37 0 119.576 -0.995 0.004 -0.003 0.279 C17 C18 #15 C19 37 37 37 0 122.344 2.367 0.028 -0.069 -0.411 C19 C18 #15 C17 37 37 37 0 122.344 2.367 0.033 -0.082 -0.411 C17 C18 #15 H20 37 37 5 0 116.534 -4.037 0.028 -0.072 0.250 H20 C18 #15 C17 5 37 37 0 116.534 -4.037 0.002 -0.005 0.279 C19 C18 #15 H20 37 37 5 0 121.121 0.550 0.033 0.012 0.250 H20 C18 #15 C19 5 37 37 0 121.121 0.550 0.002 0.001 0.279 N2 C19 #16 C18 40 37 37 0 122.183 0.550 0.002 0.003 0.901 C18 C19 #16 N2 37 37 40 0 122.183 0.550 0.033 0.020 0.429 N2 C19 #16 C20 40 37 37 0 121.960 0.327 0.002 0.002 0.901 C20 C19 #16 N2 37 37 40 0 121.960 0.327 0.034 0.012 0.429 C18 C19 #16 C20 37 37 37 0 115.830 -4.147 0.033 0.143 -0.411 C20 C19 #16 C18 37 37 37 0 115.830 -4.147 0.034 0.146 -0.411 C19 C20 #17 C21 37 37 37 0 122.480 2.503 0.034 -0.088 -0.411 C21 C20 #17 C19 37 37 37 0 122.480 2.503 0.029 -0.076 -0.411 C19 C20 #17 H19 37 37 5 0 120.871 0.300 0.034 0.006 0.250 H19 C20 #17 C19 5 37 37 0 120.871 0.300 0.002 0.000 0.279 C21 C20 #17 H19 37 37 5 0 116.649 -3.922 0.029 -0.072 0.250 H19 C20 #17 C21 5 37 37 0 116.649 -3.922 0.002 -0.006 0.279 C16 C21 #18 C20 37 37 37 0 119.997 0.020 0.019 0.000 -0.411 C20 C21 #18 C16 37 37 37 0 119.997 0.020 0.029 -0.001 -0.411 C16 C21 #18 H18 37 37 5 0 121.212 0.641 0.019 0.008 0.250 H18 C21 #18 C16 5 37 37 0 121.212 0.641 0.003 0.001 0.279 C20 C21 #18 H18 37 37 5 0 118.786 -1.785 0.029 -0.033 0.250 H18 C21 #18 C20 5 37 37 0 118.786 -1.785 0.003 -0.004 0.279 N2 C22 #19 H8 40 1 5 0 111.204 1.334 0.016 0.018 0.335 H8 C22 #19 N2 5 1 40 0 111.204 1.334 0.003 0.000 0.023 N2 C22 #19 H9 40 1 5 0 111.244 1.374 0.016 0.019 0.335 H9 C22 #19 N2 5 1 40 0 111.244 1.374 0.002 0.000 0.023 N2 C22 #19 H10 40 1 5 0 111.071 1.201 0.016 0.017 0.335 H10 C22 #19 N2 5 1 40 0 111.071 1.201 0.003 0.000 0.023 H8 C22 #19 H9 5 1 5 0 105.803 -3.033 0.003 -0.003 0.115 H9 C22 #19 H8 5 1 5 0 105.803 -3.033 0.002 -0.002 0.115 H8 C22 #19 H10 5 1 5 0 107.597 -1.239 0.003 -0.001 0.115 H10 C22 #19 H8 5 1 5 0 107.597 -1.239 0.003 -0.001 0.115 H9 C22 #19 H10 5 1 5 0 109.726 0.890 0.002 0.001 0.115 H10 C22 #19 H9 5 1 5 0 109.726 0.890 0.003 0.001 0.115 N2 C23 #20 H11 40 1 5 0 111.309 1.439 0.017 0.020 0.335 H11 C23 #20 N2 5 1 40 0 111.309 1.439 0.003 0.000 0.023 N2 C23 #20 H12 40 1 5 0 111.087 1.217 0.017 0.017 0.335 H12 C23 #20 N2 5 1 40 0 111.087 1.217 0.003 0.000 0.023 N2 C23 #20 H13 40 1 5 0 111.221 1.351 0.017 0.019 0.335 H13 C23 #20 N2 5 1 40 0 111.221 1.351 0.002 0.000 0.023 H11 C23 #20 H12 5 1 5 0 107.496 -1.340 0.003 -0.001 0.115 H12 C23 #20 H11 5 1 5 0 107.496 -1.340 0.003 -0.001 0.115 H11 C23 #20 H13 5 1 5 0 105.836 -3.000 0.003 -0.003 0.115 H13 C23 #20 H11 5 1 5 0 105.836 -3.000 0.002 -0.002 0.115 H12 C23 #20 H13 5 1 5 0 109.694 0.858 0.003 0.001 0.115 H13 C23 #20 H12 5 1 5 0 109.694 0.858 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1746 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C7 N1 C8 C9 #6 1 40 1 37 -24.984 -0.068 -0.005 C7 N1 C9 C8 #5 1 40 37 1 25.881 -0.073 -0.005 C8 N1 C9 C7 #4 1 40 37 1 -25.824 -0.073 -0.005 C19 N2 C22 C23 #20 37 40 1 1 -25.872 -0.073 -0.005 C19 N2 C23 C22 #19 37 40 1 1 25.814 -0.073 -0.005 C22 N2 C23 C19 #16 1 40 1 37 -24.975 -0.068 -0.005 N1 C9 C10 C14 #11 40 37 37 37 -1.648 0.003 0.046 N1 C9 C14 C10 #7 40 37 37 37 1.644 0.003 0.046 C10 C9 C14 N1 #2 37 37 37 40 -1.550 0.002 0.046 C9 C10 C11 H14 #33 37 37 37 5 -0.237 0.000 0.015 C9 C10 H14 C11 #8 37 37 5 37 0.234 0.000 0.015 C11 C10 H14 C9 #6 37 37 5 37 -0.224 0.000 0.015 C10 C11 C12 H15 #34 37 37 37 5 0.251 0.000 0.015 C10 C11 H15 C12 #9 37 37 5 37 -0.249 0.000 0.015 C12 C11 H15 C10 #7 37 37 5 37 0.251 0.000 0.015 C11 C12 C13 C15 #12 37 37 37 3 -1.579 0.001 0.027 C11 C12 C15 C13 #10 37 37 3 37 1.573 0.001 0.027 C13 C12 C15 C11 #8 37 37 3 37 -1.627 0.002 0.027 C12 C13 C14 H16 #35 37 37 37 5 -0.641 0.000 0.015 C12 C13 H16 C14 #11 37 37 5 37 0.649 0.000 0.015 C14 C13 H16 C12 #9 37 37 5 37 -0.633 0.000 0.015 C9 C14 C13 H17 #36 37 37 37 5 0.064 0.000 0.015 C9 C14 H17 C13 #10 37 37 5 37 -0.063 0.000 0.015 C13 C14 H17 C9 #6 37 37 5 37 0.060 0.000 0.015 O2 C15 C12 C16 #13 7 3 37 37 0.000 0.000 0.130 O2 C15 C16 C12 #9 7 3 37 37 0.000 0.000 0.130 C12 C15 C16 O2 #1 37 3 37 7 0.000 0.000 0.130 C15 C16 C17 C21 #18 3 37 37 37 -1.572 0.001 0.027 C15 C16 C21 C17 #14 3 37 37 37 1.625 0.002 0.027 C17 C16 C21 C15 #12 37 37 37 3 -1.577 0.001 0.027 C16 C17 C18 H21 #40 37 37 37 5 -0.263 0.000 0.015 C16 C17 H21 C18 #15 37 37 5 37 0.263 0.000 0.015 C18 C17 H21 C16 #13 37 37 5 37 -0.261 0.000 0.015 C17 C18 C19 H20 #39 37 37 37 5 0.237 0.000 0.015 C17 C18 H20 C19 #16 37 37 5 37 -0.224 0.000 0.015 C19 C18 H20 C17 #14 37 37 5 37 0.234 0.000 0.015 N2 C19 C18 C20 #17 40 37 37 37 -1.639 0.003 0.046 N2 C19 C20 C18 #15 40 37 37 37 1.635 0.003 0.046 C18 C19 C20 N2 #3 37 37 37 40 -1.541 0.002 0.046 C19 C20 C21 H19 #38 37 37 37 5 0.061 0.000 0.015 C19 C20 H19 C21 #18 37 37 5 37 -0.060 0.000 0.015 C21 C20 H19 C19 #16 37 37 5 37 0.058 0.000 0.015 C16 C21 C20 H18 #37 37 37 37 5 -0.650 0.000 0.015 C16 C21 H18 C20 #17 37 37 5 37 0.658 0.000 0.015 C20 C21 H18 C16 #13 37 37 5 37 -0.642 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4040 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O2 C15 #12 C12 #9 C11 7 3 37 37 1 -33.863 0.700 0.000 2.256 0.000 O2 C15 #12 C12 #9 C13 7 3 37 37 1 144.281 0.769 0.000 2.256 0.000 O2 C15 #12 C16 #13 C17 7 3 37 37 1 -33.867 0.701 0.000 2.256 0.000 O2 C15 #12 C16 #13 C21 7 3 37 37 1 144.278 0.769 0.000 2.256 0.000 N1 C9 #6 C10 #7 C11 40 37 37 37 0 178.952 0.002 0.000 7.000 0.000 N1 C9 #6 C10 #7 H14 40 37 37 5 0 -1.324 0.004 0.000 7.000 0.000 N1 C9 #6 C14 #11 C13 40 37 37 37 0 -178.897 0.003 0.000 7.000 0.000 N1 C9 #6 C14 #11 H17 40 37 37 5 0 1.178 0.003 0.000 7.000 0.000 N2 C19 #16 C18 #15 C17 40 37 37 37 0 178.959 0.002 0.000 7.000 0.000 N2 C19 #16 C18 #15 H20 40 37 37 5 0 -1.318 0.004 0.000 7.000 0.000 N2 C19 #16 C20 #17 C21 40 37 37 37 0 -178.898 0.003 0.000 7.000 0.000 N2 C19 #16 C20 #17 H19 40 37 37 5 0 1.173 0.003 0.000 7.000 0.000 C7 N1 #2 C8 #5 H2 1 40 1 5 0 92.834 0.143 0.000 0.000 0.250 C7 N1 #2 C8 #5 H3 1 40 1 5 0 -144.682 0.159 0.000 0.000 0.250 C7 N1 #2 C8 #5 H4 1 40 1 5 0 -26.929 0.145 0.000 0.000 0.250 C7 N1 #2 C9 #6 C10 1 40 37 37 0 13.263 0.555 0.000 4.336 0.370 C7 N1 #2 C9 #6 C14 1 40 37 37 0 -168.680 0.199 0.000 4.336 0.370 C8 N1 #2 C7 #4 H5 1 40 1 5 0 147.535 0.141 0.000 0.000 0.250 C8 N1 #2 C7 #4 H6 1 40 1 5 0 29.884 0.126 0.000 0.000 0.250 C8 N1 #2 C7 #4 H7 1 40 1 5 0 -89.916 0.124 0.000 0.000 0.250 C8 N1 #2 C9 #6 C10 1 40 37 37 0 163.368 0.421 0.000 4.336 0.370 C8 N1 #2 C9 #6 C14 1 40 37 37 0 -18.575 0.729 0.000 4.336 0.370 C9 N1 #2 C7 #4 H5 37 40 1 5 0 -61.362 0.000 0.000 0.000 0.329 C9 N1 #2 C7 #4 H6 37 40 1 5 0 -179.014 0.000 0.000 0.000 0.329 C9 N1 #2 C7 #4 H7 37 40 1 5 0 61.187 0.000 0.000 0.000 0.329 C9 N1 #2 C8 #5 H2 37 40 1 5 0 -58.333 0.001 0.000 0.000 0.329 C9 N1 #2 C8 #5 H3 37 40 1 5 0 64.151 0.004 0.000 0.000 0.329 C9 N1 #2 C8 #5 H4 37 40 1 5 0 -178.097 0.001 0.000 0.000 0.329 C9 C10 #7 C11 #8 C12 37 37 37 37 0 -1.212 0.003 0.000 7.000 0.000 C9 C10 #7 C11 #8 H15 37 37 37 5 0 179.077 0.002 0.000 7.000 0.000 C9 C14 #11 C13 #10 C12 37 37 37 37 0 1.088 0.003 0.000 7.000 0.000 C9 C14 #11 C13 #10 H16 37 37 37 5 0 -178.180 0.007 0.000 7.000 0.000 C10 C9 #6 C14 #11 C13 37 37 37 37 0 -0.724 0.001 0.000 7.000 0.000 C10 C9 #6 C14 #11 H17 37 37 37 5 0 179.351 0.001 0.000 7.000 0.000 C10 C11 #8 C12 #9 C13 37 37 37 37 0 1.511 0.005 0.000 7.000 0.000 C10 C11 #8 C12 #9 C15 37 37 37 3 0 179.710 0.000 0.000 7.000 0.000 C11 C10 #7 C9 #6 C14 37 37 37 37 0 0.784 0.001 0.000 7.000 0.000 C11 C12 #9 C13 #10 C14 37 37 37 37 0 -1.449 0.004 0.000 7.000 0.000 C11 C12 #9 C13 #10 H16 37 37 37 5 0 177.801 0.010 0.000 7.000 0.000 C11 C12 #9 C15 #12 C16 37 37 3 37 1 146.132 0.776 0.000 2.500 0.000 C12 C11 #8 C10 #7 H14 37 37 37 5 0 179.053 0.002 0.000 7.000 0.000 C12 C13 #10 C14 #11 H17 37 37 37 5 0 -178.983 0.002 0.000 7.000 0.000 C12 C15 #12 C16 #13 C17 37 3 37 37 1 146.138 0.776 0.000 2.500 0.000 C12 C15 #12 C16 #13 C21 37 3 37 37 1 -35.716 0.852 0.000 2.500 0.000 C13 C12 #9 C11 #8 H15 37 37 37 5 0 -178.779 0.003 0.000 7.000 0.000 C13 C12 #9 C15 #12 C16 37 37 3 37 1 -35.725 0.852 0.000 2.500 0.000 C14 C9 #6 C10 #7 H14 37 37 37 5 0 -179.493 0.001 0.000 7.000 0.000 C14 C13 #10 C12 #9 C15 37 37 37 3 0 -179.586 0.000 0.000 7.000 0.000 C15 C12 #9 C11 #8 H15 3 37 37 5 0 -0.581 0.001 0.000 7.000 0.000 C15 C12 #9 C13 #10 H16 3 37 37 5 0 -0.336 0.000 0.000 7.000 0.000 C15 C16 #13 C17 #14 C18 3 37 37 37 0 179.714 0.000 0.000 7.000 0.000 C15 C16 #13 C17 #14 H21 3 37 37 5 0 -0.590 0.001 0.000 7.000 0.000 C15 C16 #13 C21 #18 C20 3 37 37 37 0 -179.586 0.000 0.000 7.000 0.000 C15 C16 #13 C21 #18 H18 3 37 37 5 0 -0.346 0.000 0.000 7.000 0.000 C16 C17 #14 C18 #15 C19 37 37 37 37 0 -1.214 0.003 0.000 7.000 0.000 C16 C17 #14 C18 #15 H20 37 37 37 5 0 179.051 0.002 0.000 7.000 0.000 C16 C21 #18 C20 #17 C19 37 37 37 37 0 1.079 0.002 0.000 7.000 0.000 C16 C21 #18 C20 #17 H19 37 37 37 5 0 -178.989 0.002 0.000 7.000 0.000 C17 C16 #13 C21 #18 C20 37 37 37 37 0 -1.446 0.004 0.000 7.000 0.000 C17 C16 #13 C21 #18 H18 37 37 37 5 0 177.794 0.010 0.000 7.000 0.000 C17 C18 #15 C19 #16 C20 37 37 37 37 0 0.780 0.001 0.000 7.000 0.000 C18 C17 #14 C16 #13 C21 37 37 37 37 0 1.514 0.005 0.000 7.000 0.000 C18 C19 #16 N2 #3 C22 37 37 40 1 0 13.253 0.555 0.000 4.336 0.370 C18 C19 #16 N2 #3 C23 37 37 40 1 0 163.369 0.421 0.000 4.336 0.370 C18 C19 #16 C20 #17 C21 37 37 37 37 0 -0.715 0.001 0.000 7.000 0.000 C18 C19 #16 C20 #17 H19 37 37 37 5 0 179.357 0.001 0.000 7.000 0.000 C19 N2 #3 C22 #19 H8 37 40 1 5 0 -179.011 0.000 0.000 0.000 0.329 C19 N2 #3 C22 #19 H9 37 40 1 5 0 -61.350 0.000 0.000 0.000 0.329 C19 N2 #3 C22 #19 H10 37 40 1 5 0 61.188 0.000 0.000 0.000 0.329 C19 N2 #3 C23 #20 H11 37 40 1 5 0 -178.099 0.001 0.000 0.000 0.329 C19 N2 #3 C23 #20 H12 37 40 1 5 0 -58.344 0.001 0.000 0.000 0.329 C19 N2 #3 C23 #20 H13 37 40 1 5 0 64.148 0.004 0.000 0.000 0.329 C19 C18 #15 C17 #14 H21 37 37 37 5 0 179.088 0.002 0.000 7.000 0.000 C19 C20 #17 C21 #18 H18 37 37 37 5 0 -178.179 0.007 0.000 7.000 0.000 C20 C19 #16 N2 #3 C22 37 37 40 1 0 -168.680 0.199 0.000 4.336 0.370 C20 C19 #16 N2 #3 C23 37 37 40 1 0 -18.563 0.729 0.000 4.336 0.370 C20 C19 #16 C18 #15 H20 37 37 37 5 0 -179.497 0.001 0.000 7.000 0.000 C21 C16 #13 C17 #14 H21 37 37 37 5 0 -178.791 0.003 0.000 7.000 0.000 C22 N2 #3 C23 #20 H11 1 40 1 5 0 -26.921 0.145 0.000 0.000 0.250 C22 N2 #3 C23 #20 H12 1 40 1 5 0 92.834 0.143 0.000 0.000 0.250 C22 N2 #3 C23 #20 H13 1 40 1 5 0 -144.674 0.159 0.000 0.000 0.250 C23 N2 #3 C22 #19 H8 1 40 1 5 0 29.877 0.126 0.000 0.000 0.250 C23 N2 #3 C22 #19 H9 1 40 1 5 0 147.538 0.141 0.000 0.000 0.250 C23 N2 #3 C22 #19 H10 1 40 1 5 0 -89.924 0.125 0.000 0.000 0.250 H14 C10 #7 C11 #8 H15 5 37 37 5 0 -0.659 0.001 0.000 7.000 0.000 H16 C13 #10 C14 #11 H17 5 37 37 5 0 1.748 0.007 0.000 7.000 0.000 H18 C21 #18 C20 #17 H19 5 37 37 5 0 1.753 0.007 0.000 7.000 0.000 H20 C18 #15 C17 #14 H21 5 37 37 5 0 -0.647 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 11.8262 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 52.422 55.326 104.431 -49.105 -14.599 11.695 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C10 #7 O2 #1 4.215 -0.052 0.023 -0.075 6.658 3.916 0.061 C10 #7 C7 #4 2.876 2.152 3.416 -1.264 -4.713 4.075 0.067 C10 #7 C8 #5 3.760 -0.042 0.183 -0.225 -3.619 4.075 0.067 C11 #8 O2 #1 2.838 1.452 2.427 -0.976 7.373 3.916 0.061 C11 #8 N1 #2 3.748 -0.044 0.183 -0.227 8.245 4.055 0.068 C11 #8 C7 #4 4.275 -0.061 0.036 -0.097 -4.251 4.075 0.067 C12 #9 N1 #2 4.256 -0.063 0.036 -0.099 -5.572 4.055 0.068 C12 #9 C9 #6 2.856 3.194 4.808 -1.614 0.739 4.193 0.068 C13 #10 O2 #1 3.545 -0.022 0.211 -0.233 5.922 3.916 0.061 C13 #10 N1 #2 3.748 -0.045 0.182 -0.227 8.244 4.055 0.068 C13 #10 C8 #5 4.276 -0.061 0.036 -0.097 -4.250 4.075 0.067 C13 #10 C10 #7 2.776 4.224 6.156 -1.932 1.983 4.193 0.068 C14 #11 C7 #4 3.770 -0.044 0.177 -0.221 -3.610 4.075 0.067 C14 #11 C8 #5 2.881 2.113 3.364 -1.251 -4.705 4.075 0.067 C14 #11 C11 #8 2.773 4.277 6.225 -1.948 1.985 4.193 0.068 C15 #12 C9 #6 4.340 -0.060 0.032 -0.092 3.008 4.095 0.067 C15 #12 C10 #7 3.772 -0.041 0.188 -0.229 -3.887 4.095 0.067 C15 #12 C14 #11 3.798 -0.046 0.172 -0.219 -3.860 4.095 0.067 C16 #13 N2 #3 4.256 -0.063 0.036 -0.099 -5.572 4.055 0.068 C16 #13 C11 #8 3.774 -0.017 0.252 -0.269 -0.842 4.193 0.068 C16 #13 C13 #10 3.093 1.308 2.280 -0.972 -1.025 4.193 0.068 C16 #13 C14 #11 4.466 -0.060 0.030 -0.090 -0.951 4.193 0.068 C17 #14 O2 #1 2.838 1.452 2.428 -0.976 7.373 3.916 0.061 C17 #14 N2 #3 3.748 -0.044 0.183 -0.227 8.245 4.055 0.068 C17 #14 C12 #9 3.774 -0.017 0.252 -0.269 -0.842 4.193 0.068 C17 #14 C13 #10 4.228 -0.067 0.061 -0.128 1.746 4.193 0.068 C18 #15 O2 #1 4.214 -0.052 0.023 -0.075 6.658 3.916 0.061 C18 #15 C15 #12 3.772 -0.041 0.188 -0.229 -3.887 4.095 0.067 C19 #16 C15 #12 4.340 -0.060 0.032 -0.092 3.008 4.095 0.067 C19 #16 C16 #13 2.856 3.194 4.808 -1.614 0.739 4.193 0.068 C20 #17 C12 #9 4.466 -0.060 0.030 -0.090 -0.951 4.193 0.068 C20 #17 C13 #10 4.451 -0.060 0.031 -0.092 1.660 4.193 0.068 C20 #17 C15 #12 3.798 -0.046 0.172 -0.219 -3.860 4.095 0.067 C20 #17 C17 #14 2.772 4.278 6.226 -1.948 1.985 4.193 0.068 C21 #18 O2 #1 3.546 -0.022 0.211 -0.233 5.922 3.916 0.061 C21 #18 N2 #3 3.748 -0.044 0.182 -0.227 8.244 4.055 0.068 C21 #18 C11 #8 4.228 -0.067 0.061 -0.128 1.746 4.193 0.068 C21 #18 C12 #9 3.093 1.307 2.279 -0.972 -1.025 4.193 0.068 C21 #18 C13 #10 3.251 0.666 1.372 -0.706 2.264 4.193 0.068 C21 #18 C14 #11 4.451 -0.060 0.031 -0.092 1.660 4.193 0.068 C21 #18 C18 #15 2.776 4.225 6.157 -1.932 1.983 4.193 0.068 C22 #19 C17 #14 4.275 -0.061 0.036 -0.097 -4.251 4.075 0.067 C22 #19 C18 #15 2.876 2.151 3.415 -1.263 -4.713 4.075 0.067 C22 #19 C20 #17 3.770 -0.044 0.177 -0.221 -3.610 4.075 0.067 C23 #20 C18 #15 3.760 -0.042 0.183 -0.225 -3.619 4.075 0.067 C23 #20 C20 #17 2.880 2.114 3.365 -1.251 -4.705 4.075 0.067 C23 #20 C21 #18 4.276 -0.061 0.036 -0.097 -4.250 4.075 0.067 H2 #21 C7 #4 3.016 0.065 0.242 -0.177 0.000 3.599 0.028 H2 #21 C9 #6 2.765 0.547 0.926 -0.379 0.000 3.793 0.025 H2 #21 C10 #7 4.009 -0.022 0.012 -0.034 0.000 3.793 0.025 H2 #21 C14 #11 2.957 0.222 0.469 -0.247 0.000 3.793 0.025 H3 #22 C7 #4 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H3 #22 C9 #6 2.807 0.455 0.799 -0.345 0.000 3.793 0.025 H3 #22 C14 #11 2.799 0.472 0.823 -0.351 0.000 3.793 0.025 H4 #23 C7 #4 2.564 0.817 1.319 -0.502 0.000 3.599 0.028 H4 #23 C9 #6 3.389 -0.003 0.100 -0.102 0.000 3.793 0.025 H4 #23 C14 #11 3.959 -0.023 0.014 -0.037 0.000 3.793 0.025 H5 #24 C8 #5 3.354 -0.021 0.068 -0.089 0.000 3.599 0.028 H5 #24 C9 #6 2.792 0.487 0.844 -0.357 0.000 3.793 0.025 H5 #24 C10 #7 2.789 0.493 0.853 -0.360 0.000 3.793 0.025 H6 #25 C8 #5 2.575 0.778 1.267 -0.489 0.000 3.599 0.028 H6 #25 C9 #6 3.390 -0.003 0.100 -0.102 0.000 3.793 0.025 H6 #25 C10 #7 3.954 -0.023 0.014 -0.037 0.000 3.793 0.025 H6 #25 H4 #23 2.185 0.429 0.743 -0.314 0.000 2.970 0.022 H7 #26 C8 #5 2.993 0.078 0.264 -0.186 0.000 3.599 0.028 H7 #26 C9 #6 2.788 0.495 0.855 -0.360 0.000 3.793 0.025 H7 #26 C10 #7 2.955 0.224 0.473 -0.248 0.000 3.793 0.025 H7 #26 C14 #11 4.060 -0.021 0.010 -0.031 0.000 3.793 0.025 H7 #26 H4 #23 3.138 -0.019 0.011 -0.030 0.000 2.970 0.022 H8 #27 C18 #15 3.954 -0.023 0.014 -0.037 0.000 3.793 0.025 H8 #27 C19 #16 3.390 -0.003 0.100 -0.102 0.000 3.793 0.025 H8 #27 C23 #20 2.575 0.778 1.267 -0.489 0.000 3.599 0.028 H9 #28 C18 #15 2.789 0.493 0.853 -0.360 0.000 3.793 0.025 H9 #28 C19 #16 2.791 0.487 0.844 -0.357 0.000 3.793 0.025 H9 #28 C23 #20 3.354 -0.021 0.068 -0.089 0.000 3.599 0.028 H10 #29 C18 #15 2.955 0.224 0.472 -0.248 0.000 3.793 0.025 H10 #29 C19 #16 2.788 0.495 0.855 -0.360 0.000 3.793 0.025 H10 #29 C20 #17 4.060 -0.021 0.010 -0.031 0.000 3.793 0.025 H10 #29 C23 #20 2.993 0.078 0.264 -0.186 0.000 3.599 0.028 H11 #30 C19 #16 3.389 -0.003 0.100 -0.102 0.000 3.793 0.025 H11 #30 C20 #17 3.959 -0.023 0.014 -0.037 0.000 3.793 0.025 H11 #30 C22 #19 2.564 0.817 1.319 -0.502 0.000 3.599 0.028 H11 #30 H8 #27 2.185 0.429 0.743 -0.314 0.000 2.970 0.022 H11 #30 H10 #29 3.138 -0.019 0.011 -0.030 0.000 2.970 0.022 H12 #31 C18 #15 4.009 -0.022 0.012 -0.034 0.000 3.793 0.025 H12 #31 C19 #16 2.765 0.546 0.926 -0.379 0.000 3.793 0.025 H12 #31 C20 #17 2.957 0.222 0.469 -0.247 0.000 3.793 0.025 H12 #31 C22 #19 3.016 0.065 0.242 -0.177 0.000 3.599 0.028 H13 #32 C19 #16 2.807 0.454 0.799 -0.345 0.000 3.793 0.025 H13 #32 C20 #17 2.799 0.472 0.823 -0.351 0.000 3.793 0.025 H13 #32 C22 #19 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H14 #33 N1 #2 2.726 0.352 0.689 -0.337 -11.278 3.563 0.030 H14 #33 C7 #4 2.558 0.838 1.347 -0.509 7.049 3.599 0.028 H14 #33 C12 #9 3.380 -0.001 0.103 -0.104 0.939 3.793 0.025 H14 #33 C13 #10 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025 H14 #33 C14 #11 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H14 #33 H5 #24 2.193 0.410 0.718 -0.307 0.000 2.970 0.022 H14 #33 H7 #26 2.548 0.025 0.142 -0.117 0.000 2.970 0.022 H15 #34 O2 #1 2.604 0.245 0.569 -0.324 -10.699 3.280 0.036 H15 #34 C9 #6 3.436 -0.009 0.084 -0.094 1.072 3.793 0.025 H15 #34 C13 #10 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H15 #34 C14 #11 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025 H15 #34 C15 #12 2.679 0.531 0.925 -0.394 5.442 3.633 0.027 H15 #34 C16 #13 4.045 -0.022 0.011 -0.032 1.048 3.793 0.025 H15 #34 H14 #33 2.425 0.088 0.249 -0.161 2.264 2.970 0.022 H16 #35 C9 #6 3.432 -0.009 0.086 -0.094 1.073 3.793 0.025 H16 #35 C10 #7 3.862 -0.024 0.019 -0.044 -1.910 3.793 0.025 H16 #35 C11 #8 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H16 #35 C15 #12 2.764 0.354 0.677 -0.323 5.279 3.633 0.027 H16 #35 C16 #13 2.850 0.374 0.687 -0.313 1.481 3.793 0.025 H16 #35 C17 #14 3.795 -0.025 0.024 -0.049 -1.943 3.793 0.025 H16 #35 C20 #17 3.896 -0.024 0.017 -0.041 -1.893 3.793 0.025 H16 #35 C21 #18 2.925 0.261 0.526 -0.265 -2.512 3.793 0.025 H17 #36 N1 #2 2.719 0.367 0.710 -0.343 -11.310 3.563 0.030 H17 #36 C8 #5 2.568 0.801 1.298 -0.497 7.022 3.599 0.028 H17 #36 C10 #7 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H17 #36 C11 #8 3.857 -0.024 0.020 -0.044 -1.912 3.793 0.025 H17 #36 C12 #9 3.381 -0.001 0.103 -0.104 0.939 3.793 0.025 H17 #36 H2 #21 2.590 0.012 0.117 -0.105 0.000 2.970 0.022 H17 #36 H3 #22 2.182 0.437 0.755 -0.317 0.000 2.970 0.022 H17 #36 H16 #35 2.414 0.096 0.262 -0.166 2.274 2.970 0.022 H18 #37 C11 #8 3.795 -0.025 0.024 -0.049 -1.943 3.793 0.025 H18 #37 C12 #9 2.850 0.374 0.687 -0.313 1.481 3.793 0.025 H18 #37 C13 #10 2.925 0.261 0.526 -0.265 -2.512 3.793 0.025 H18 #37 C14 #11 3.896 -0.024 0.017 -0.041 -1.893 3.793 0.025 H18 #37 C15 #12 2.764 0.354 0.677 -0.323 5.279 3.633 0.027 H18 #37 C17 #14 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H18 #37 C18 #15 3.862 -0.024 0.019 -0.044 -1.910 3.793 0.025 H18 #37 C19 #16 3.432 -0.009 0.086 -0.094 1.073 3.793 0.025 H18 #37 H16 #35 2.848 -0.020 0.037 -0.057 2.579 2.970 0.022 H19 #38 N2 #3 2.719 0.367 0.710 -0.343 -11.310 3.563 0.030 H19 #38 C16 #13 3.381 -0.001 0.103 -0.104 0.939 3.793 0.025 H19 #38 C17 #14 3.857 -0.024 0.020 -0.044 -1.912 3.793 0.025 H19 #38 C18 #15 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H19 #38 C23 #20 2.568 0.802 1.299 -0.497 7.022 3.599 0.028 H19 #38 H12 #31 2.590 0.012 0.117 -0.105 0.000 2.970 0.022 H19 #38 H13 #32 2.182 0.437 0.755 -0.317 0.000 2.970 0.022 H19 #38 H18 #37 2.414 0.096 0.262 -0.166 2.274 2.970 0.022 H20 #39 N2 #3 2.726 0.352 0.689 -0.337 -11.278 3.563 0.030 H20 #39 C16 #13 3.380 -0.001 0.103 -0.104 0.939 3.793 0.025 H20 #39 C20 #17 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H20 #39 C21 #18 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025 H20 #39 C22 #19 2.558 0.837 1.347 -0.509 7.048 3.599 0.028 H20 #39 H9 #28 2.193 0.410 0.718 -0.307 0.000 2.970 0.022 H20 #39 H10 #29 2.548 0.025 0.142 -0.117 0.000 2.970 0.022 H21 #40 O2 #1 2.604 0.245 0.569 -0.324 -10.699 3.280 0.036 H21 #40 C12 #9 4.045 -0.022 0.011 -0.032 1.048 3.793 0.025 H21 #40 C15 #12 2.679 0.531 0.924 -0.394 5.442 3.633 0.027 H21 #40 C19 #16 3.436 -0.009 0.084 -0.094 1.072 3.793 0.025 H21 #40 C20 #17 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025 H21 #40 C21 #18 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H21 #40 H20 #39 2.425 0.088 0.249 -0.161 2.264 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: Z-4-METHOXYBENZALDOXIME HYDROCHLORIDE (AT 105 DEG.K) 981051414 New Structure Name/Conformational Index: FUVXOJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=C O2 #2 -O- N1 #3 N+=C C1 #4 CR C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 C=N H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HNC+ H10 #21 HO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 N1 #3 54 C1 #4 1 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 3 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 36 H10 #21 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 1.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.363 O2 #2 -0.219 N1 #3 0.019 C1 #4 0.280 C2 #5 0.083 C3 #6 -0.150 C4 #7 -0.150 C5 #8 0.086 C6 #9 -0.150 C7 #10 -0.150 C8 #11 0.254 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.150 H5 #16 0.150 H6 #17 0.150 H7 #18 0.150 H8 #19 0.060 H9 #20 0.400 H10 #21 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 75.49851 Bond Stretching 1.55527 Angle Bending 12.27639 Out-of-Plane Bending 0.04284 Stretch-Bend 0.28230 Bond Torsion Rotatable Bonds 2.39056 Ring Bonds 0.05850 Total Torsion 2.44906 Nonbonded vdW Repulsion 42.84083 vdW Attraction -19.63748 Net vdW 23.20335 Electrostatic 35.68930 RMS gradient = 3.57E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #4 6 1 0 1.423 1.418 0.005 0.009 5.047 O1 #1 C2 #5 6 37 0 1.365 1.376 -0.011 0.050 5.614 O2 #2 N1 #3 6 54 0 1.372 1.365 0.007 0.019 5.117 O2 #2 H10 #21 6 21 0 0.976 0.972 0.004 0.010 7.794 N1 #3 C8 #11 54 3 0 1.286 1.280 0.006 0.027 10.333 N1 #3 H9 #20 54 36 0 1.027 1.022 0.005 0.010 6.529 C1 #4 H1 #12 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #4 H2 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #4 H3 #14 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #5 C3 #6 37 37 0 1.394 1.374 0.020 0.158 5.573 C2 #5 C7 #10 37 37 0 1.396 1.374 0.022 0.191 5.573 C3 #6 C4 #7 37 37 0 1.402 1.374 0.028 0.293 5.573 C3 #6 H4 #15 37 5 0 1.086 1.084 0.002 0.002 5.306 C4 #7 C5 #8 37 37 0 1.399 1.374 0.025 0.233 5.573 C4 #7 H5 #16 37 5 0 1.086 1.084 0.002 0.002 5.306 C5 #8 C6 #9 37 37 0 1.398 1.374 0.024 0.223 5.573 C5 #8 C8 #11 37 3 1 1.475 1.457 0.018 0.105 4.488 C6 #9 C7 #10 37 37 0 1.397 1.374 0.023 0.199 5.573 C6 #9 H6 #17 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #10 H7 #18 37 5 0 1.089 1.084 0.005 0.010 5.306 C8 #11 H8 #19 3 5 0 1.105 1.101 0.004 0.004 4.650 TOTAL BOND STRAIN ENERGY = 1.5553 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C2 1 6 37 0 117.360 102.846 14.514 4.461 1.075 N1 O2 #2 H10 54 6 21 0 103.648 100.000 3.648 0.334 1.175 O2 N1 #3 C8 6 54 3 0 120.461 115.398 5.063 0.746 1.376 O2 N1 #3 H9 6 54 36 0 119.008 115.000 4.008 0.283 0.826 C8 N1 #3 H9 3 54 36 0 120.395 119.698 0.697 0.007 0.685 O1 C1 #4 H1 6 1 5 0 111.051 108.577 2.474 0.103 0.781 O1 C1 #4 H2 6 1 5 0 111.071 108.577 2.494 0.105 0.781 O1 C1 #4 H3 6 1 5 0 107.813 108.577 -0.764 0.010 0.781 H1 C1 #4 H2 5 1 5 0 111.161 108.836 2.325 0.060 0.516 H1 C1 #4 H3 5 1 5 0 107.787 108.836 -1.049 0.013 0.516 H2 C1 #4 H3 5 1 5 0 107.785 108.836 -1.051 0.013 0.516 O1 C2 #5 C3 6 37 37 0 126.215 116.495 9.720 1.869 0.968 O1 C2 #5 C7 6 37 37 0 114.563 116.495 -1.932 0.080 0.968 C3 C2 #5 C7 37 37 37 0 119.220 119.977 -0.757 0.008 0.669 C2 C3 #6 C4 37 37 37 0 120.359 119.977 0.382 0.002 0.669 C2 C3 #6 H4 37 37 5 0 121.359 120.571 0.788 0.008 0.563 C4 C3 #6 H4 37 37 5 0 118.280 120.571 -2.291 0.066 0.563 C3 C4 #7 C5 37 37 37 0 120.134 119.977 0.157 0.000 0.669 C3 C4 #7 H5 37 37 5 0 117.551 120.571 -3.020 0.115 0.563 C5 C4 #7 H5 37 37 5 0 122.297 120.571 1.726 0.036 0.563 C4 C5 #8 C6 37 37 37 0 119.571 119.977 -0.406 0.002 0.669 C4 C5 #8 C8 37 37 3 1 123.719 114.475 9.244 1.398 0.798 C6 C5 #8 C8 37 37 3 1 116.664 114.475 2.189 0.083 0.798 C5 C6 #9 C7 37 37 37 0 119.879 119.977 -0.098 0.000 0.669 C5 C6 #9 H6 37 37 5 0 121.848 120.571 1.277 0.020 0.563 C7 C6 #9 H6 37 37 5 0 118.271 120.571 -2.300 0.066 0.563 C2 C7 #10 C6 37 37 37 0 120.817 119.977 0.840 0.010 0.669 C2 C7 #10 H7 37 37 5 0 119.301 120.571 -1.270 0.020 0.563 C6 C7 #10 H7 37 37 5 0 119.882 120.571 -0.689 0.006 0.563 N1 C8 #11 C5 54 3 37 1 128.219 117.645 10.574 2.345 1.033 N1 C8 #11 H8 54 3 5 0 114.975 115.471 -0.496 0.004 0.816 C5 C8 #11 H8 37 3 5 1 116.778 116.400 0.378 0.002 0.564 TOTAL ANGLE STRAIN ENERGY = 12.2764 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C2 1 6 37 0 117.360 14.514 0.005 0.029 0.163 C2 O1 #1 C1 37 6 1 0 117.360 14.514 -0.011 -0.151 0.375 N1 O2 #2 H10 54 6 21 0 103.648 3.648 0.007 0.020 0.300 H10 O2 #2 N1 21 6 54 0 103.648 3.648 0.004 0.004 0.100 O2 N1 #3 C8 6 54 3 0 120.461 5.063 0.007 0.028 0.300 C8 N1 #3 O2 3 54 6 0 120.461 5.063 0.006 0.023 0.300 O2 N1 #3 H9 6 54 36 0 119.008 4.008 0.007 0.022 0.300 H9 N1 #3 O2 36 54 6 0 119.008 4.008 0.005 0.005 0.100 C8 N1 #3 H9 3 54 36 0 120.395 0.697 0.006 0.000 0.005 H9 N1 #3 C8 36 54 3 0 120.395 0.697 0.005 0.001 0.127 O1 C1 #4 H1 6 1 5 0 111.051 2.474 0.005 0.013 0.436 H1 C1 #4 O1 5 1 6 0 111.051 2.474 0.002 0.000 0.013 O1 C1 #4 H2 6 1 5 0 111.071 2.494 0.005 0.013 0.436 H2 C1 #4 O1 5 1 6 0 111.071 2.494 0.002 0.000 0.013 O1 C1 #4 H3 6 1 5 0 107.813 -0.764 0.005 -0.004 0.436 H3 C1 #4 O1 5 1 6 0 107.813 -0.764 0.001 0.000 0.013 H1 C1 #4 H2 5 1 5 0 111.161 2.325 0.002 0.001 0.115 H2 C1 #4 H1 5 1 5 0 111.161 2.325 0.002 0.001 0.115 H1 C1 #4 H3 5 1 5 0 107.787 -1.049 0.002 -0.001 0.115 H3 C1 #4 H1 5 1 5 0 107.787 -1.049 0.001 0.000 0.115 H2 C1 #4 H3 5 1 5 0 107.785 -1.051 0.002 -0.001 0.115 H3 C1 #4 H2 5 1 5 0 107.785 -1.051 0.001 0.000 0.115 O1 C2 #5 C3 6 37 37 0 126.215 9.720 -0.011 -0.223 0.830 C3 C2 #5 O1 37 37 6 0 126.215 9.720 0.020 0.168 0.339 O1 C2 #5 C7 6 37 37 0 114.563 -1.932 -0.011 0.044 0.830 C7 C2 #5 O1 37 37 6 0 114.563 -1.932 0.022 -0.037 0.339 C3 C2 #5 C7 37 37 37 0 119.220 -0.757 0.020 0.016 -0.411 C7 C2 #5 C3 37 37 37 0 119.220 -0.757 0.022 0.017 -0.411 C2 C3 #6 C4 37 37 37 0 120.359 0.382 0.020 -0.008 -0.411 C4 C3 #6 C2 37 37 37 0 120.359 0.382 0.028 -0.011 -0.411 C2 C3 #6 H4 37 37 5 0 121.359 0.788 0.020 0.010 0.250 H4 C3 #6 C2 5 37 37 0 121.359 0.788 0.002 0.001 0.279 C4 C3 #6 H4 37 37 5 0 118.280 -2.291 0.028 -0.040 0.250 H4 C3 #6 C4 5 37 37 0 118.280 -2.291 0.002 -0.004 0.279 C3 C4 #7 C5 37 37 37 0 120.134 0.157 0.028 -0.005 -0.411 C5 C4 #7 C3 37 37 37 0 120.134 0.157 0.025 -0.004 -0.411 C3 C4 #7 H5 37 37 5 0 117.551 -3.020 0.028 -0.053 0.250 H5 C4 #7 C3 5 37 37 0 117.551 -3.020 0.002 -0.004 0.279 C5 C4 #7 H5 37 37 5 0 122.297 1.726 0.025 0.027 0.250 H5 C4 #7 C5 5 37 37 0 122.297 1.726 0.002 0.002 0.279 C4 C5 #8 C6 37 37 37 0 119.571 -0.406 0.025 0.010 -0.411 C6 C5 #8 C4 37 37 37 0 119.571 -0.406 0.024 0.010 -0.411 C4 C5 #8 C8 37 37 3 1 123.719 9.244 0.025 0.125 0.217 C8 C5 #8 C4 3 37 37 1 123.719 9.244 0.018 0.076 0.179 C6 C5 #8 C8 37 37 3 1 116.664 2.189 0.024 0.029 0.217 C8 C5 #8 C6 3 37 37 1 116.664 2.189 0.018 0.018 0.179 C5 C6 #9 C7 37 37 37 0 119.879 -0.098 0.024 0.002 -0.411 C7 C6 #9 C5 37 37 37 0 119.879 -0.098 0.023 0.002 -0.411 C5 C6 #9 H6 37 37 5 0 121.848 1.277 0.024 0.019 0.250 H6 C6 #9 C5 5 37 37 0 121.848 1.277 0.004 0.004 0.279 C7 C6 #9 H6 37 37 5 0 118.271 -2.300 0.023 -0.033 0.250 H6 C6 #9 C7 5 37 37 0 118.271 -2.300 0.004 -0.006 0.279 C2 C7 #10 C6 37 37 37 0 120.817 0.840 0.022 -0.019 -0.411 C6 C7 #10 C2 37 37 37 0 120.817 0.840 0.023 -0.020 -0.411 C2 C7 #10 H7 37 37 5 0 119.301 -1.270 0.022 -0.018 0.250 H7 C7 #10 C2 5 37 37 0 119.301 -1.270 0.005 -0.005 0.279 C6 C7 #10 H7 37 37 5 0 119.882 -0.689 0.023 -0.010 0.250 H7 C7 #10 C6 5 37 37 0 119.882 -0.689 0.005 -0.003 0.279 N1 C8 #11 C5 54 3 37 1 128.219 10.574 0.006 0.048 0.300 C5 C8 #11 N1 37 3 54 1 128.219 10.574 0.018 0.146 0.300 N1 C8 #11 H8 54 3 5 0 114.975 -0.496 0.006 -0.002 0.210 H8 C8 #11 N1 5 3 54 0 114.975 -0.496 0.004 0.000 0.098 C5 C8 #11 H8 37 3 5 2 116.778 0.378 0.018 0.005 0.300 H8 C8 #11 C5 5 3 37 2 116.778 0.378 0.004 0.000 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2823 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 N1 C8 H9 #20 6 54 3 36 3.694 0.006 0.020 O2 N1 H9 C8 #11 6 54 36 3 -3.640 0.006 0.020 C8 N1 H9 O2 #2 3 54 36 6 3.691 0.006 0.020 O1 C2 C3 C7 #10 6 37 37 37 0.315 0.000 0.048 O1 C2 C7 C3 #6 6 37 37 37 -0.279 0.000 0.048 C3 C2 C7 O1 #1 37 37 37 6 0.291 0.000 0.048 C2 C3 C4 H4 #15 37 37 37 5 -0.458 0.000 0.015 C2 C3 H4 C4 #7 37 37 5 37 0.462 0.000 0.015 C4 C3 H4 C2 #5 37 37 5 37 -0.448 0.000 0.015 C3 C4 C5 H5 #16 37 37 37 5 -1.315 0.001 0.015 C3 C4 H5 C5 #8 37 37 5 37 1.283 0.001 0.015 C5 C4 H5 C3 #6 37 37 5 37 -1.345 0.001 0.015 C4 C5 C6 C8 #11 37 37 37 3 -2.137 0.003 0.027 C4 C5 C8 C6 #9 37 37 3 37 2.234 0.003 0.027 C6 C5 C8 C4 #7 37 37 3 37 -2.079 0.003 0.027 C5 C6 C7 H6 #17 37 37 37 5 0.454 0.000 0.015 C5 C6 H6 C7 #10 37 37 5 37 -0.464 0.000 0.015 C7 C6 H6 C5 #8 37 37 5 37 0.447 0.000 0.015 C2 C7 C6 H7 #18 37 37 37 5 0.123 0.000 0.015 C2 C7 H7 C6 #9 37 37 5 37 -0.121 0.000 0.015 C6 C7 H7 C2 #5 37 37 5 37 0.122 0.000 0.015 N1 C8 C5 H8 #19 54 3 37 5 1.795 0.006 0.081 N1 C8 H8 C5 #8 54 3 5 37 -1.556 0.004 0.081 C5 C8 H8 N1 #3 37 3 5 54 1.580 0.004 0.081 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0428 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #5 C3 #6 C4 6 37 37 37 0 179.972 0.000 0.000 7.000 0.000 O1 C2 #5 C3 #6 H4 6 37 37 5 0 -0.564 0.001 0.000 7.000 0.000 O1 C2 #5 C7 #10 C6 6 37 37 37 0 179.992 0.000 0.000 7.000 0.000 O1 C2 #5 C7 #10 H7 6 37 37 5 0 0.133 0.000 0.000 7.000 0.000 O2 N1 #3 C8 #11 C5 6 54 3 37 0 4.108 0.041 0.000 8.000 0.000 O2 N1 #3 C8 #11 H8 6 54 3 5 0 -173.911 0.090 0.000 8.000 0.000 N1 C8 #11 C5 #8 C4 54 3 37 37 1 30.460 0.642 0.000 2.500 0.000 N1 C8 #11 C5 #8 C6 54 3 37 37 1 -152.040 0.550 0.000 2.500 0.000 C1 O1 #1 C2 #5 C3 1 6 37 37 0 -0.121 0.000 0.000 4.382 0.000 C1 O1 #1 C2 #5 C7 1 6 37 37 0 -179.775 0.000 0.000 4.382 0.000 C2 O1 #1 C1 #4 H1 37 6 1 5 0 62.285 0.000 0.000 0.000 0.106 C2 O1 #1 C1 #4 H2 37 6 1 5 0 -61.965 0.000 0.000 0.000 0.106 C2 O1 #1 C1 #4 H3 37 6 1 5 0 -179.845 0.000 0.000 0.000 0.106 C2 C3 #6 C4 #7 C5 37 37 37 37 0 -0.502 0.001 0.000 7.000 0.000 C2 C3 #6 C4 #7 H5 37 37 37 5 0 178.015 0.008 0.000 7.000 0.000 C2 C7 #10 C6 #9 C5 37 37 37 37 0 0.658 0.001 0.000 7.000 0.000 C2 C7 #10 C6 #9 H6 37 37 37 5 0 -179.858 0.000 0.000 7.000 0.000 C3 C2 #5 C7 #10 C6 37 37 37 37 0 0.312 0.000 0.000 7.000 0.000 C3 C2 #5 C7 #10 H7 37 37 37 5 0 -179.548 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 1.467 0.005 0.000 7.000 0.000 C3 C4 #7 C5 #8 C8 37 37 37 3 0 178.898 0.003 0.000 7.000 0.000 C4 C3 #6 C2 #5 C7 37 37 37 37 0 -0.389 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 C7 37 37 37 37 0 -1.542 0.005 0.000 7.000 0.000 C4 C5 #8 C6 #9 H6 37 37 37 5 0 178.993 0.002 0.000 7.000 0.000 C4 C5 #8 C8 #11 H8 37 37 3 5 1 -151.551 0.567 0.000 2.500 0.000 C5 C4 #7 C3 #6 H4 37 37 37 5 0 -179.982 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 H7 37 37 37 5 0 -179.484 0.001 0.000 7.000 0.000 C5 C8 #11 N1 #3 H9 37 3 54 36 0 179.825 0.000 0.000 8.000 0.000 C6 C5 #8 C4 #7 H5 37 37 37 5 0 -176.977 0.019 0.000 7.000 0.000 C6 C5 #8 C8 #11 H8 37 37 3 5 1 25.949 0.479 0.000 2.500 0.000 C7 C2 #5 C3 #6 H4 37 37 37 5 0 179.075 0.002 0.000 7.000 0.000 C7 C6 #9 C5 #8 C8 37 37 37 3 0 -179.151 0.002 0.000 7.000 0.000 C8 N1 #3 O2 #2 H10 3 54 6 21 0 176.733 0.012 0.000 3.600 0.000 C8 C5 #8 C4 #7 H5 3 37 37 5 0 0.454 0.000 0.000 7.000 0.000 C8 C5 #8 C6 #9 H6 3 37 37 5 0 1.384 0.004 0.000 7.000 0.000 H4 C3 #6 C4 #7 H5 5 37 37 5 0 -1.465 0.005 0.000 7.000 0.000 H6 C6 #9 C7 #10 H7 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H8 C8 #11 N1 #3 H9 5 3 54 36 0 1.805 0.008 0.000 8.000 0.000 H9 N1 #3 O2 #2 H10 36 54 6 21 0 0.958 0.001 0.000 3.600 0.000 TOTAL TORSION STRAIN ENERGY = 2.4491 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 61.283 23.203 42.841 -19.637 35.689 2.391 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #6 O2 #2 4.231 -0.053 0.025 -0.078 2.548 3.936 0.063 C3 #6 N1 #3 4.483 -0.060 0.028 -0.087 -0.209 4.174 0.070 C3 #6 C1 #4 2.846 2.410 3.761 -1.350 -3.612 4.075 0.067 C4 #7 O1 #1 3.715 -0.053 0.130 -0.183 3.597 3.936 0.063 C4 #7 O2 #2 2.934 1.054 1.893 -0.839 3.655 3.936 0.063 C4 #7 N1 #3 3.104 1.214 2.163 -0.950 -0.225 4.174 0.070 C4 #7 C1 #4 4.247 -0.062 0.039 -0.102 -3.246 4.075 0.067 C5 #8 O1 #1 4.169 -0.056 0.030 -0.086 -2.460 3.936 0.063 C5 #8 O2 #2 2.896 1.246 2.159 -0.913 -1.596 3.936 0.063 C5 #8 C2 #5 2.809 3.773 5.567 -1.795 0.620 4.193 0.068 C6 #9 O1 #1 3.625 -0.038 0.176 -0.215 3.685 3.936 0.063 C6 #9 O2 #2 4.185 -0.055 0.028 -0.084 2.576 3.936 0.063 C6 #9 N1 #3 3.635 0.041 0.385 -0.344 -0.193 4.174 0.070 C6 #9 C3 #6 2.793 3.990 5.851 -1.861 1.971 4.193 0.068 C7 #10 C1 #4 3.630 -0.003 0.280 -0.283 -2.843 4.075 0.067 C7 #10 C4 #7 2.784 4.104 6.000 -1.896 1.977 4.193 0.068 C8 #11 C2 #5 4.282 -0.062 0.038 -0.100 1.605 4.095 0.067 C8 #11 C3 #6 3.806 -0.048 0.168 -0.216 -2.459 4.095 0.067 C8 #11 C7 #10 3.741 -0.034 0.208 -0.241 -2.501 4.095 0.067 H1 #12 C2 #5 2.708 0.699 1.132 -0.434 0.000 3.793 0.025 H1 #12 C3 #6 2.843 0.387 0.705 -0.318 0.000 3.793 0.025 H1 #12 C7 #10 3.999 -0.022 0.012 -0.035 0.000 3.793 0.025 H2 #13 C2 #5 2.706 0.704 1.140 -0.436 0.000 3.793 0.025 H2 #13 C3 #6 2.840 0.391 0.711 -0.320 0.000 3.793 0.025 H2 #13 C7 #10 4.000 -0.022 0.012 -0.035 0.000 3.793 0.025 H3 #14 C2 #5 3.282 0.020 0.146 -0.126 0.000 3.793 0.025 H3 #14 C3 #6 3.922 -0.023 0.016 -0.039 0.000 3.793 0.025 H4 #15 O1 #1 2.772 0.092 0.323 -0.230 -4.800 3.325 0.035 H4 #15 C1 #4 2.578 0.768 1.253 -0.485 5.307 3.599 0.028 H4 #15 C5 #8 3.399 -0.004 0.096 -0.100 0.934 3.793 0.025 H4 #15 C6 #9 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H4 #15 C7 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #15 H1 #12 2.380 0.124 0.306 -0.182 0.000 2.970 0.022 H4 #15 H2 #13 2.385 0.120 0.299 -0.179 0.000 2.970 0.022 H5 #16 O2 #2 2.457 0.664 1.163 -0.500 -4.351 3.325 0.035 H5 #16 N1 #3 2.952 0.213 0.464 -0.251 0.315 3.763 0.026 H5 #16 C2 #5 3.391 -0.003 0.099 -0.102 0.896 3.793 0.025 H5 #16 C6 #9 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025 H5 #16 C7 #10 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 H5 #16 C8 #11 2.815 0.272 0.559 -0.287 3.309 3.633 0.027 H5 #16 H4 #15 2.419 0.092 0.256 -0.164 2.270 2.970 0.022 H6 #17 N1 #3 3.880 -0.025 0.017 -0.042 0.241 3.763 0.026 H6 #17 C2 #5 3.400 -0.004 0.096 -0.100 0.893 3.793 0.025 H6 #17 C3 #6 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H6 #17 C4 #7 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H6 #17 C8 #11 2.664 0.570 0.979 -0.409 3.494 3.633 0.027 H7 #18 O1 #1 2.514 0.494 0.926 -0.432 -5.282 3.325 0.035 H7 #18 C3 #6 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H7 #18 C4 #7 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H7 #18 C5 #8 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025 H7 #18 H6 #17 2.455 0.068 0.217 -0.149 2.237 2.970 0.022 H8 #19 O2 #2 3.279 -0.035 0.042 -0.077 -0.983 3.325 0.035 H8 #19 C4 #7 3.450 -0.011 0.080 -0.091 -0.640 3.793 0.025 H8 #19 C6 #9 2.661 0.849 1.334 -0.485 -0.827 3.793 0.025 H8 #19 C7 #10 4.040 -0.022 0.011 -0.032 -0.731 3.793 0.025 H8 #19 H6 #17 2.450 0.071 0.222 -0.151 1.196 2.970 0.022 H9 #20 C5 #8 3.401 -0.031 0.032 -0.063 2.488 3.403 0.031 H9 #20 H8 #19 2.275 0.090 0.249 -0.160 2.571 2.792 0.021 H10 #21 C8 #11 3.052 -0.022 0.087 -0.109 8.152 3.299 0.033 H10 #21 H9 #20 2.101 0.118 0.296 -0.178 18.524 2.614 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-OXO-3-OXAZOLIDINESULFONANILIDE N-(N'-PHENYLSULFAMOYL)OXAZ 981051414 New Structure Name/Conformational Index: FUWMOZ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=O C1 #2 C=ON O2 #3 O=CN N1 #4 NSO2 C2 #5 CR C3 #6 CR S1 #7 SO2N O3 #8 O2S O4 #9 O2S N2 #10 NSO2 C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CB C8 #15 CB C9 #16 CB H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HNSO H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C1 #2 3 O2 #3 7 N1 #4 43 C2 #5 1 C3 #6 1 S1 #7 18 O3 #8 32 O4 #9 32 N2 #10 43 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 37 C8 #15 37 C9 #16 37 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 28 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C2 #5 0.000 C3 #6 0.000 S1 #7 0.000 O3 #8 0.000 O4 #9 0.000 N2 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.430 C1 #2 0.956 O2 #3 -0.570 N1 #4 -0.730 C2 #5 0.356 C3 #6 0.280 S1 #7 1.576 O3 #8 -0.650 O4 #9 -0.650 N2 #10 -0.757 C4 #11 0.199 C5 #12 -0.150 C6 #13 -0.150 C7 #14 -0.150 C8 #15 -0.150 C9 #16 -0.150 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.420 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -206.64658 Bond Stretching 2.86117 Angle Bending 8.76201 Out-of-Plane Bending 0.00411 Stretch-Bend -0.24862 Bond Torsion Rotatable Bonds 16.96255 Ring Bonds 2.40053 Total Torsion 19.36307 Nonbonded vdW Repulsion 45.27229 vdW Attraction -27.02871 Net vdW 18.24359 Electrostatic -255.63191 RMS gradient = 2.72E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 6 3 0 1.368 1.355 0.013 0.064 5.801 O1 #1 C3 #6 6 1 0 1.438 1.418 0.020 0.145 5.047 C1 #2 O2 #3 3 7 0 1.220 1.222 -0.002 0.006 12.950 C1 #2 N1 #4 3 43 0 1.395 1.420 -0.025 0.231 4.928 N1 #4 C2 #5 43 1 0 1.455 1.472 -0.017 0.082 3.971 N1 #4 S1 #7 43 18 0 1.652 1.710 -0.058 0.903 3.301 C2 #5 C3 #6 1 1 0 1.522 1.508 0.014 0.062 4.258 C2 #5 H7 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766 C2 #5 H8 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #6 H9 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #6 H10 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 S1 #7 O3 #8 18 32 0 1.446 1.450 -0.004 0.014 10.748 S1 #7 O4 #9 18 32 0 1.445 1.450 -0.005 0.022 10.748 S1 #7 N2 #10 18 43 0 1.680 1.710 -0.030 0.234 3.301 N2 #10 C4 #11 43 37 0 1.429 1.428 0.001 0.001 4.764 N2 #10 H6 #22 43 28 0 1.023 1.028 -0.005 0.012 6.265 C4 #11 C5 #12 37 37 0 1.397 1.374 0.023 0.204 5.573 C4 #11 C9 #16 37 37 0 1.395 1.374 0.021 0.167 5.573 C5 #12 C6 #13 37 37 0 1.396 1.374 0.022 0.191 5.573 C5 #12 H1 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #13 C7 #14 37 37 0 1.394 1.374 0.020 0.155 5.573 C6 #13 H2 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #14 C8 #15 37 37 0 1.394 1.374 0.020 0.155 5.573 C7 #14 H3 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #15 C9 #16 37 37 0 1.396 1.374 0.022 0.194 5.573 C8 #15 H4 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #16 H5 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 TOTAL BOND STRAIN ENERGY = 2.8612 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C3 3 6 1 0 107.620 108.055 -0.435 0.004 0.923 O1 C1 #2 O2 6 3 7 0 124.291 124.425 -0.134 0.000 1.155 O1 C1 #2 N1 6 3 43 0 109.885 114.183 -4.298 0.555 1.330 O2 C1 #2 N1 7 3 43 0 125.823 124.549 1.274 0.041 1.163 C1 N1 #4 C2 3 43 1 0 109.742 121.050 -11.308 2.837 0.938 C1 N1 #4 S1 3 43 18 0 122.358 121.488 0.870 0.017 1.011 C2 N1 #4 S1 1 43 18 0 117.876 115.011 2.865 0.197 1.116 N1 C2 #5 C3 43 1 1 0 99.903 108.019 -8.116 1.732 1.135 N1 C2 #5 H7 43 1 5 0 113.498 109.083 4.415 0.287 0.692 N1 C2 #5 H8 43 1 5 0 110.700 109.083 1.617 0.039 0.692 C3 C2 #5 H7 1 1 5 0 111.837 110.549 1.288 0.023 0.636 C3 C2 #5 H8 1 1 5 0 110.285 110.549 -0.264 0.001 0.636 H7 C2 #5 H8 5 1 5 0 110.233 108.836 1.397 0.022 0.516 O1 C3 #6 C2 6 1 1 0 106.508 108.133 -1.625 0.058 0.992 O1 C3 #6 H9 6 1 5 0 107.993 108.577 -0.584 0.006 0.781 O1 C3 #6 H10 6 1 5 0 109.798 108.577 1.221 0.025 0.781 C2 C3 #6 H9 1 1 5 0 111.753 110.549 1.204 0.020 0.636 C2 C3 #6 H10 1 1 5 0 111.901 110.549 1.352 0.025 0.636 H9 C3 #6 H10 5 1 5 0 108.790 108.836 -0.046 0.000 0.516 N1 S1 #7 O3 43 18 32 0 107.633 108.548 -0.915 0.029 1.569 N1 S1 #7 O4 43 18 32 0 107.303 108.548 -1.245 0.054 1.569 N1 S1 #7 N2 43 18 43 0 102.756 99.905 2.851 0.270 1.545 O3 S1 #7 O4 32 18 32 0 120.239 120.924 -0.685 0.016 1.569 O3 S1 #7 N2 32 18 43 0 109.937 108.548 1.389 0.066 1.569 O4 S1 #7 N2 32 18 43 0 107.564 108.548 -0.984 0.034 1.569 S1 N2 #10 C4 18 43 37 0 118.780 112.132 6.648 1.095 1.185 S1 N2 #10 H6 18 43 28 0 108.935 116.881 -7.946 0.917 0.628 C4 N2 #10 H6 37 43 28 0 114.869 113.350 1.519 0.033 0.669 N2 C4 #11 C5 43 37 37 0 119.043 117.860 1.183 0.031 1.013 N2 C4 #11 C9 43 37 37 0 121.246 117.860 3.386 0.249 1.013 C5 C4 #11 C9 37 37 37 0 119.701 119.977 -0.276 0.001 0.669 C4 C5 #12 C6 37 37 37 0 120.144 119.977 0.167 0.000 0.669 C4 C5 #12 H1 37 37 5 0 120.800 120.571 0.229 0.001 0.563 C6 C5 #12 H1 37 37 5 0 119.056 120.571 -1.515 0.029 0.563 C5 C6 #13 C7 37 37 37 0 120.010 119.977 0.033 0.000 0.669 C5 C6 #13 H2 37 37 5 0 119.962 120.571 -0.609 0.005 0.563 C7 C6 #13 H2 37 37 5 0 120.028 120.571 -0.543 0.004 0.563 C6 C7 #14 C8 37 37 37 0 119.934 119.977 -0.043 0.000 0.669 C6 C7 #14 H3 37 37 5 0 120.069 120.571 -0.502 0.003 0.563 C8 C7 #14 H3 37 37 5 0 119.995 120.571 -0.576 0.004 0.563 C7 C8 #15 C9 37 37 37 0 120.074 119.977 0.097 0.000 0.669 C7 C8 #15 H4 37 37 5 0 120.131 120.571 -0.440 0.002 0.563 C9 C8 #15 H4 37 37 5 0 119.794 120.571 -0.777 0.007 0.563 C4 C9 #16 C8 37 37 37 0 120.126 119.977 0.149 0.000 0.669 C4 C9 #16 H5 37 37 5 0 120.685 120.571 0.114 0.000 0.563 C8 C9 #16 H5 37 37 5 0 119.185 120.571 -1.386 0.024 0.563 TOTAL ANGLE STRAIN ENERGY = 8.7620 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C3 3 6 1 0 107.620 -0.435 0.013 -0.003 0.252 C3 O1 #1 C1 1 6 3 0 107.620 -0.435 0.020 0.003 -0.153 O1 C1 #2 O2 6 3 7 0 124.291 -0.134 0.013 -0.002 0.494 O2 C1 #2 O1 7 3 6 0 124.291 -0.134 -0.002 0.000 0.578 O1 C1 #2 N1 6 3 43 0 109.885 -4.298 0.013 -0.041 0.300 N1 C1 #2 O1 43 3 6 0 109.885 -4.298 -0.025 0.081 0.300 O2 C1 #2 N1 7 3 43 0 125.823 1.274 -0.002 -0.002 0.300 N1 C1 #2 O2 43 3 7 0 125.823 1.274 -0.025 -0.024 0.300 C1 N1 #4 C2 3 43 1 0 109.742 -11.308 -0.025 0.212 0.300 C2 N1 #4 C1 1 43 3 0 109.742 -11.308 -0.017 0.142 0.300 C1 N1 #4 S1 3 43 18 0 122.358 0.870 -0.025 -0.016 0.300 S1 N1 #4 C1 18 43 3 0 122.358 0.870 -0.058 -0.064 0.500 C2 N1 #4 S1 1 43 18 0 117.876 2.865 -0.017 -0.036 0.300 S1 N1 #4 C2 18 43 1 0 117.876 2.865 -0.058 -0.209 0.500 N1 C2 #5 C3 43 1 1 0 99.903 -8.116 -0.017 0.102 0.300 C3 C2 #5 N1 1 1 43 0 99.903 -8.116 0.014 -0.088 0.300 N1 C2 #5 H7 43 1 5 0 113.498 4.415 -0.017 -0.055 0.300 H7 C2 #5 N1 5 1 43 0 113.498 4.415 -0.001 -0.001 0.100 N1 C2 #5 H8 43 1 5 0 110.700 1.617 -0.017 -0.020 0.300 H8 C2 #5 N1 5 1 43 0 110.700 1.617 0.002 0.001 0.100 C3 C2 #5 H7 1 1 5 0 111.837 1.288 0.014 0.011 0.227 H7 C2 #5 C3 5 1 1 0 111.837 1.288 -0.001 0.000 0.070 C3 C2 #5 H8 1 1 5 0 110.285 -0.264 0.014 -0.002 0.227 H8 C2 #5 C3 5 1 1 0 110.285 -0.264 0.002 0.000 0.070 H7 C2 #5 H8 5 1 5 0 110.233 1.397 -0.001 0.000 0.115 H8 C2 #5 H7 5 1 5 0 110.233 1.397 0.002 0.001 0.115 O1 C3 #6 C2 6 1 1 0 106.508 -1.625 0.020 -0.035 0.417 C2 C3 #6 O1 1 1 6 0 106.508 -1.625 0.014 -0.010 0.173 O1 C3 #6 H9 6 1 5 0 107.993 -0.584 0.020 -0.013 0.436 H9 C3 #6 O1 5 1 6 0 107.993 -0.584 0.002 0.000 0.013 O1 C3 #6 H10 6 1 5 0 109.798 1.221 0.020 0.027 0.436 H10 C3 #6 O1 5 1 6 0 109.798 1.221 0.001 0.000 0.013 C2 C3 #6 H9 1 1 5 0 111.753 1.204 0.014 0.010 0.227 H9 C3 #6 C2 5 1 1 0 111.753 1.204 0.002 0.001 0.070 C2 C3 #6 H10 1 1 5 0 111.901 1.352 0.014 0.011 0.227 H10 C3 #6 C2 5 1 1 0 111.901 1.352 0.001 0.000 0.070 H9 C3 #6 H10 5 1 5 0 108.790 -0.046 0.002 0.000 0.115 H10 C3 #6 H9 5 1 5 0 108.790 -0.046 0.001 0.000 0.115 N1 S1 #7 O3 43 18 32 0 107.633 -0.915 -0.058 0.038 0.281 O3 S1 #7 N1 32 18 43 0 107.633 -0.915 -0.004 0.004 0.384 N1 S1 #7 O4 43 18 32 0 107.303 -1.245 -0.058 0.051 0.281 O4 S1 #7 N1 32 18 43 0 107.303 -1.245 -0.005 0.006 0.384 N1 S1 #7 N2 43 18 43 0 102.756 2.851 -0.058 -0.178 0.428 N2 S1 #7 N1 43 18 43 0 102.756 2.851 -0.030 -0.093 0.428 O3 S1 #7 O4 32 18 32 0 120.239 -0.685 -0.004 0.003 0.404 O4 S1 #7 O3 32 18 32 0 120.239 -0.685 -0.005 0.004 0.404 O3 S1 #7 N2 32 18 43 0 109.937 1.389 -0.004 -0.006 0.384 N2 S1 #7 O3 43 18 32 0 109.937 1.389 -0.030 -0.030 0.281 O4 S1 #7 N2 32 18 43 0 107.564 -0.984 -0.005 0.005 0.384 N2 S1 #7 O4 43 18 32 0 107.564 -0.984 -0.030 0.021 0.281 S1 N2 #10 C4 18 43 37 0 118.780 6.648 -0.030 -0.254 0.500 C4 N2 #10 S1 37 43 18 0 118.780 6.648 0.001 0.007 0.300 S1 N2 #10 H6 18 43 28 0 108.935 -7.946 -0.030 0.212 0.350 H6 N2 #10 S1 28 43 18 0 108.935 -7.946 -0.005 0.005 0.050 C4 N2 #10 H6 37 43 28 0 114.869 1.519 0.001 0.002 0.300 H6 N2 #10 C4 28 43 37 0 114.869 1.519 -0.005 -0.002 0.100 N2 C4 #11 C5 43 37 37 0 119.043 1.183 0.001 0.001 0.300 C5 C4 #11 N2 37 37 43 0 119.043 1.183 0.023 0.021 0.300 N2 C4 #11 C9 43 37 37 0 121.246 3.386 0.001 0.004 0.300 C9 C4 #11 N2 37 37 43 0 121.246 3.386 0.021 0.053 0.300 C5 C4 #11 C9 37 37 37 0 119.701 -0.276 0.023 0.007 -0.411 C9 C4 #11 C5 37 37 37 0 119.701 -0.276 0.021 0.006 -0.411 C4 C5 #12 C6 37 37 37 0 120.144 0.167 0.023 -0.004 -0.411 C6 C5 #12 C4 37 37 37 0 120.144 0.167 0.022 -0.004 -0.411 C4 C5 #12 H1 37 37 5 0 120.800 0.229 0.023 0.003 0.250 H1 C5 #12 C4 5 37 37 0 120.800 0.229 0.003 0.000 0.279 C6 C5 #12 H1 37 37 5 0 119.056 -1.515 0.022 -0.021 0.250 H1 C5 #12 C6 5 37 37 0 119.056 -1.515 0.003 -0.003 0.279 C5 C6 #13 C7 37 37 37 0 120.010 0.033 0.022 -0.001 -0.411 C7 C6 #13 C5 37 37 37 0 120.010 0.033 0.020 -0.001 -0.411 C5 C6 #13 H2 37 37 5 0 119.962 -0.609 0.022 -0.009 0.250 H2 C6 #13 C5 5 37 37 0 119.962 -0.609 0.003 -0.001 0.279 C7 C6 #13 H2 37 37 5 0 120.028 -0.543 0.020 -0.007 0.250 H2 C6 #13 C7 5 37 37 0 120.028 -0.543 0.003 -0.001 0.279 C6 C7 #14 C8 37 37 37 0 119.934 -0.043 0.020 0.001 -0.411 C8 C7 #14 C6 37 37 37 0 119.934 -0.043 0.020 0.001 -0.411 C6 C7 #14 H3 37 37 5 0 120.069 -0.502 0.020 -0.006 0.250 H3 C7 #14 C6 5 37 37 0 120.069 -0.502 0.003 -0.001 0.279 C8 C7 #14 H3 37 37 5 0 119.995 -0.576 0.020 -0.007 0.250 H3 C7 #14 C8 5 37 37 0 119.995 -0.576 0.003 -0.001 0.279 C7 C8 #15 C9 37 37 37 0 120.074 0.097 0.020 -0.002 -0.411 C9 C8 #15 C7 37 37 37 0 120.074 0.097 0.022 -0.002 -0.411 C7 C8 #15 H4 37 37 5 0 120.131 -0.440 0.020 -0.006 0.250 H4 C8 #15 C7 5 37 37 0 120.131 -0.440 0.003 -0.001 0.279 C9 C8 #15 H4 37 37 5 0 119.794 -0.777 0.022 -0.011 0.250 H4 C8 #15 C9 5 37 37 0 119.794 -0.777 0.003 -0.002 0.279 C4 C9 #16 C8 37 37 37 0 120.126 0.149 0.021 -0.003 -0.411 C8 C9 #16 C4 37 37 37 0 120.126 0.149 0.022 -0.003 -0.411 C4 C9 #16 H5 37 37 5 0 120.685 0.114 0.021 0.001 0.250 H5 C9 #16 C4 5 37 37 0 120.685 0.114 0.003 0.000 0.279 C8 C9 #16 H5 37 37 5 0 119.185 -1.386 0.022 -0.020 0.250 H5 C9 #16 C8 5 37 37 0 119.185 -1.386 0.003 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2486 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 N1 #4 6 3 7 43 -0.350 0.000 0.130 O1 C1 N1 O2 #3 6 3 43 7 0.308 0.000 0.130 O2 C1 N1 O1 #1 7 3 43 6 -0.357 0.000 0.130 C1 N1 C2 S1 #7 3 43 1 18 29.271 0.000 0.000 C1 N1 S1 C2 #5 3 43 18 1 -33.011 0.000 0.000 C2 N1 S1 C1 #2 1 43 18 3 31.373 0.000 0.000 S1 N2 C4 H6 #22 18 43 37 28 -42.800 0.000 0.000 S1 N2 H6 C4 #11 18 43 28 37 39.019 0.000 0.000 C4 N2 H6 S1 #7 37 43 28 18 -41.024 0.000 0.000 N2 C4 C5 C9 #16 43 37 37 37 -0.991 0.001 0.035 N2 C4 C9 C5 #12 43 37 37 37 1.014 0.001 0.035 C5 C4 C9 N2 #10 37 37 37 43 -0.998 0.001 0.035 C4 C5 C6 H1 #17 37 37 37 5 -0.112 0.000 0.015 C4 C5 H1 C6 #13 37 37 5 37 0.113 0.000 0.015 C6 C5 H1 C4 #11 37 37 5 37 -0.111 0.000 0.015 C5 C6 C7 H2 #18 37 37 37 5 0.263 0.000 0.015 C5 C6 H2 C7 #14 37 37 5 37 -0.262 0.000 0.015 C7 C6 H2 C5 #12 37 37 5 37 0.263 0.000 0.015 C6 C7 C8 H3 #19 37 37 37 5 0.457 0.000 0.015 C6 C7 H3 C8 #15 37 37 5 37 -0.458 0.000 0.015 C8 C7 H3 C6 #13 37 37 5 37 0.458 0.000 0.015 C7 C8 C9 H4 #20 37 37 37 5 0.343 0.000 0.015 C7 C8 H4 C9 #16 37 37 5 37 -0.344 0.000 0.015 C9 C8 H4 C7 #14 37 37 5 37 0.342 0.000 0.015 C4 C9 C8 H5 #21 37 37 37 5 -0.648 0.000 0.015 C4 C9 H5 C8 #15 37 37 5 37 0.652 0.000 0.015 C8 C9 H5 C4 #11 37 37 5 37 -0.642 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0041 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 N1 #4 C2 6 3 43 1 5 -13.179 0.187 0.000 3.600 0.000 O1 C1 #2 N1 #4 S1 6 3 43 18 0 -157.811 0.642 0.000 4.500 0.000 O1 C3 #6 C2 #5 N1 6 1 1 43 5 -24.385 1.022 0.200 -0.800 1.500 O1 C3 #6 C2 #5 H7 6 1 1 5 0 -144.783 0.474 -0.654 1.072 0.279 O1 C3 #6 C2 #5 H8 6 1 1 5 0 92.171 0.911 -0.654 1.072 0.279 C1 O1 #1 C3 #6 C2 3 6 1 1 5 18.222 0.296 0.000 -0.200 0.400 C1 O1 #1 C3 #6 H9 3 6 1 5 0 -101.955 -0.014 0.572 0.000 -0.304 C1 O1 #1 C3 #6 H10 3 6 1 5 0 139.565 -0.163 0.572 0.000 -0.304 C1 N1 #4 C2 #5 C3 3 43 1 1 5 22.726 0.204 0.000 0.000 0.297 C1 N1 #4 C2 #5 H7 3 43 1 5 0 141.911 0.106 0.000 0.000 0.150 C1 N1 #4 C2 #5 H8 3 43 1 5 0 -93.518 0.089 0.000 0.000 0.150 C1 N1 #4 S1 #7 O3 3 43 18 32 0 -172.432 0.007 0.653 0.254 0.000 C1 N1 #4 S1 #7 O4 3 43 18 32 0 56.837 0.683 0.653 0.254 0.000 C1 N1 #4 S1 #7 N2 3 43 18 43 0 -56.404 0.003 0.000 0.000 0.350 O2 C1 #2 O1 #1 C3 7 3 6 1 0 176.646 0.018 0.682 7.184 -0.935 O2 C1 #2 N1 #4 C2 7 3 43 1 0 166.441 0.247 0.000 4.500 0.000 O2 C1 #2 N1 #4 S1 7 3 43 18 0 21.809 -0.237 -0.880 5.091 -0.129 N1 C1 #2 O1 #1 C3 43 3 6 1 5 -3.726 0.015 0.000 3.600 0.000 N1 C2 #5 C3 #6 H9 43 1 1 5 0 93.334 0.176 0.000 0.000 0.300 N1 C2 #5 C3 #6 H10 43 1 1 5 0 -144.378 0.194 0.000 0.000 0.300 N1 S1 #7 N2 #10 C4 43 18 43 37 0 -62.529 0.002 0.000 0.000 0.350 N1 S1 #7 N2 #10 H6 43 18 43 28 0 71.556 0.898 3.011 -1.405 2.038 C2 N1 #4 S1 #7 O3 1 43 18 32 0 45.615 2.306 1.588 1.499 1.410 C2 N1 #4 S1 #7 O4 1 43 18 32 0 -85.115 2.876 1.588 1.499 1.410 C2 N1 #4 S1 #7 N2 1 43 18 43 0 161.643 0.075 0.000 0.000 0.350 C3 C2 #5 N1 #4 S1 1 1 43 18 0 169.144 0.012 0.000 0.000 0.150 S1 N1 #4 C2 #5 H7 18 43 1 5 0 -71.670 -0.593 0.357 -0.918 0.000 S1 N1 #4 C2 #5 H8 18 43 1 5 0 52.900 -0.298 0.357 -0.918 0.000 S1 N2 #10 C4 #11 C5 18 43 37 37 0 117.291 3.928 0.372 2.284 2.034 S1 N2 #10 C4 #11 C9 18 43 37 37 0 -63.869 2.130 0.372 2.284 2.034 O3 S1 #7 N2 #10 C4 32 18 43 37 0 51.833 1.649 0.812 1.513 1.266 O3 S1 #7 N2 #10 H6 32 18 43 28 0 -174.082 0.005 0.528 0.342 0.000 O4 S1 #7 N2 #10 C4 32 18 43 37 0 -175.579 0.027 0.812 1.513 1.266 O4 S1 #7 N2 #10 H6 32 18 43 28 0 -41.494 0.612 0.528 0.342 0.000 N2 C4 #11 C5 #12 C6 43 37 37 37 0 -179.966 0.000 0.000 7.000 0.000 N2 C4 #11 C5 #12 H1 43 37 37 5 0 -0.097 0.000 0.000 7.000 0.000 N2 C4 #11 C9 #16 C8 43 37 37 37 0 -179.995 0.000 0.000 7.000 0.000 N2 C4 #11 C9 #16 H5 43 37 37 5 0 -0.749 0.001 0.000 7.000 0.000 C4 C5 #12 C6 #13 C7 37 37 37 37 0 -0.452 0.000 0.000 7.000 0.000 C4 C5 #12 C6 #13 H2 37 37 37 5 0 179.851 0.000 0.000 7.000 0.000 C4 C9 #16 C8 #15 C7 37 37 37 37 0 0.428 0.000 0.000 7.000 0.000 C4 C9 #16 C8 #15 H4 37 37 37 5 0 -179.968 0.000 0.000 7.000 0.000 C5 C4 #11 N2 #10 H6 37 37 43 28 0 -14.215 1.411 0.000 1.694 1.508 C5 C4 #11 C9 #16 C8 37 37 37 37 0 -1.163 0.003 0.000 7.000 0.000 C5 C4 #11 C9 #16 H5 37 37 37 5 0 178.083 0.008 0.000 7.000 0.000 C5 C6 #13 C7 #14 C8 37 37 37 37 0 -0.287 0.000 0.000 7.000 0.000 C5 C6 #13 C7 #14 H3 37 37 37 5 0 -179.759 0.000 0.000 7.000 0.000 C6 C5 #12 C4 #11 C9 37 37 37 37 0 1.175 0.003 0.000 7.000 0.000 C6 C7 #14 C8 #15 C9 37 37 37 37 0 0.300 0.000 0.000 7.000 0.000 C6 C7 #14 C8 #15 H4 37 37 37 5 0 -179.303 0.001 0.000 7.000 0.000 C7 C6 #13 C5 #12 H1 37 37 37 5 0 179.676 0.000 0.000 7.000 0.000 C7 C8 #15 C9 #16 H5 37 37 37 5 0 -178.829 0.003 0.000 7.000 0.000 C8 C7 #14 C6 #13 H2 37 37 37 5 0 179.410 0.001 0.000 7.000 0.000 C9 C4 #11 N2 #10 H6 37 37 43 28 0 164.625 0.350 0.000 1.694 1.508 C9 C4 #11 C5 #12 H1 37 37 37 5 0 -178.955 0.002 0.000 7.000 0.000 C9 C8 #15 C7 #14 H3 37 37 37 5 0 179.772 0.000 0.000 7.000 0.000 H1 C5 #12 C6 #13 H2 5 37 37 5 0 -0.021 0.000 0.000 7.000 0.000 H2 C6 #13 C7 #14 H3 5 37 37 5 0 -0.062 0.000 0.000 7.000 0.000 H3 C7 #14 C8 #15 H4 5 37 37 5 0 0.169 0.000 0.000 7.000 0.000 H4 C8 #15 C9 #16 H5 5 37 37 5 0 0.775 0.001 0.000 7.000 0.000 H7 C2 #5 C3 #6 H9 5 1 1 5 0 -27.064 0.163 0.284 -1.386 0.314 H7 C2 #5 C3 #6 H10 5 1 1 5 0 95.225 -1.046 0.284 -1.386 0.314 H8 C2 #5 C3 #6 H9 5 1 1 5 0 -150.110 -0.169 0.284 -1.386 0.314 H8 C2 #5 C3 #6 H10 5 1 1 5 0 -27.822 0.141 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 19.3631 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -220.426 18.244 45.272 -27.029 -255.632 16.963 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 O2 #3 3.500 -0.051 0.157 -0.208 -14.224 3.747 0.067 C3 #6 O2 #3 3.443 -0.039 0.192 -0.231 -11.380 3.747 0.067 S1 #7 O1 #1 3.802 -0.133 0.135 -0.269 -43.815 3.807 0.133 S1 #7 O2 #3 3.053 0.667 1.716 -1.049 -72.101 3.784 0.130 S1 #7 C3 #6 3.858 -0.131 0.193 -0.324 28.126 3.968 0.135 O3 #8 C1 #2 3.815 -0.068 0.070 -0.138 -40.057 3.823 0.068 O3 #8 C2 #5 2.958 0.625 1.320 -0.695 -19.145 3.795 0.069 O3 #8 C3 #6 4.384 -0.043 0.010 -0.053 -13.631 3.795 0.069 O4 #9 O1 #1 4.141 -0.048 0.012 -0.060 22.144 3.590 0.076 O4 #9 C1 #2 3.084 0.349 0.900 -0.551 -49.395 3.823 0.068 O4 #9 O2 #3 3.248 -0.037 0.238 -0.275 37.305 3.559 0.076 O4 #9 C2 #5 3.299 0.045 0.388 -0.343 -17.193 3.795 0.069 O4 #9 C3 #6 4.385 -0.043 0.010 -0.053 -13.628 3.795 0.069 N2 #10 C1 #2 3.099 0.543 1.203 -0.659 -57.250 3.938 0.070 N2 #10 O2 #3 2.917 0.571 1.245 -0.674 48.301 3.717 0.070 N2 #10 C2 #5 3.956 -0.069 0.061 -0.130 -16.742 3.914 0.070 C4 #11 C1 #2 3.623 0.009 0.306 -0.297 17.205 4.095 0.067 C4 #11 O2 #3 3.531 -0.018 0.221 -0.239 -10.518 3.916 0.061 C4 #11 N1 #4 3.126 0.725 1.459 -0.734 -11.393 4.055 0.068 C4 #11 C2 #5 4.374 -0.057 0.027 -0.084 5.313 4.075 0.067 C4 #11 O3 #8 3.082 0.586 1.235 -0.649 -10.287 3.955 0.064 C4 #11 O4 #9 3.843 -0.062 0.093 -0.155 -8.275 3.955 0.064 C5 #12 C1 #2 3.694 -0.020 0.242 -0.262 -12.724 4.095 0.067 C5 #12 O2 #3 3.391 0.048 0.359 -0.311 8.252 3.916 0.061 C5 #12 N1 #4 3.663 -0.022 0.242 -0.264 9.794 4.055 0.068 C5 #12 S1 #7 3.717 -0.051 0.455 -0.506 -15.632 4.100 0.133 C5 #12 O3 #8 4.326 -0.051 0.020 -0.071 7.399 3.955 0.064 C6 #13 S1 #7 4.899 -0.070 0.013 -0.083 -15.861 4.100 0.133 C6 #13 N2 #10 3.719 -0.038 0.201 -0.239 7.503 4.055 0.068 C7 #14 N2 #10 4.224 -0.064 0.040 -0.104 8.822 4.055 0.068 C7 #14 C4 #11 2.795 3.955 5.806 -1.850 -2.613 4.193 0.068 C8 #15 S1 #7 4.583 -0.097 0.031 -0.128 -16.944 4.100 0.133 C8 #15 O3 #8 4.256 -0.055 0.025 -0.080 7.518 3.955 0.064 C8 #15 N2 #10 3.736 -0.042 0.190 -0.232 7.471 4.055 0.068 C8 #15 C5 #12 2.788 4.053 5.934 -1.880 1.974 4.193 0.068 C9 #16 C1 #2 4.689 -0.044 0.011 -0.055 -10.051 4.095 0.067 C9 #16 N1 #4 3.882 -0.063 0.118 -0.181 9.248 4.055 0.068 C9 #16 S1 #7 3.288 0.759 1.876 -1.117 -17.636 4.100 0.133 C9 #16 O3 #8 3.041 0.714 1.421 -0.707 10.476 3.955 0.064 C9 #16 C6 #13 2.789 4.033 5.908 -1.874 1.973 4.193 0.068 H1 #17 C1 #2 3.334 -0.015 0.081 -0.096 14.078 3.633 0.027 H1 #17 O2 #3 2.737 0.093 0.327 -0.235 -10.187 3.280 0.036 H1 #17 N1 #4 3.699 -0.028 0.018 -0.046 -9.698 3.563 0.030 H1 #17 S1 #7 3.920 -0.046 0.021 -0.067 19.772 3.643 0.054 H1 #17 N2 #10 2.666 0.477 0.865 -0.388 -10.411 3.563 0.030 H1 #17 C7 #14 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H1 #17 C8 #15 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H1 #17 C9 #16 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H2 #18 C4 #11 3.405 -0.005 0.094 -0.099 2.152 3.793 0.025 H2 #18 C8 #15 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H2 #18 C9 #16 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H2 #18 H1 #17 2.467 0.061 0.205 -0.144 2.226 2.970 0.022 H3 #19 C4 #11 3.882 -0.024 0.018 -0.042 2.521 3.793 0.025 H3 #19 C5 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #19 C9 #16 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #19 H2 #18 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 H4 #20 C4 #11 3.402 -0.005 0.095 -0.100 2.154 3.793 0.025 H4 #20 C5 #12 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H4 #20 C6 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #20 H3 #19 2.483 0.052 0.191 -0.138 2.212 2.970 0.022 H5 #21 S1 #7 3.169 0.034 0.303 -0.269 24.387 3.643 0.054 H5 #21 O3 #8 2.539 0.502 0.932 -0.430 -12.508 3.368 0.034 H5 #21 N2 #10 2.706 0.391 0.744 -0.353 -10.260 3.563 0.030 H5 #21 C5 #12 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H5 #21 C6 #13 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H5 #21 C7 #14 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H5 #21 H4 #20 2.467 0.061 0.206 -0.144 2.227 2.970 0.022 H6 #22 C1 #2 2.894 0.012 0.166 -0.154 45.308 3.299 0.033 H6 #22 O2 #3 2.332 -0.017 0.034 -0.052 -33.375 2.443 0.019 H6 #22 O4 #9 2.613 -0.017 0.010 -0.028 -25.533 2.494 0.019 H6 #22 C5 #12 2.568 0.449 0.837 -0.388 -5.993 3.403 0.031 H6 #22 C9 #16 3.330 -0.031 0.041 -0.072 -4.642 3.403 0.031 H6 #22 H1 #17 2.369 0.035 0.158 -0.123 8.649 2.792 0.021 H7 #23 O1 #1 3.268 -0.035 0.044 -0.079 0.000 3.325 0.035 H7 #23 C1 #2 3.221 0.002 0.122 -0.120 0.000 3.633 0.027 H7 #23 S1 #7 3.051 0.127 0.471 -0.344 0.000 3.643 0.054 H7 #23 O3 #8 2.828 0.075 0.290 -0.215 0.000 3.368 0.034 H8 #24 O1 #1 2.899 0.019 0.192 -0.172 0.000 3.325 0.035 H8 #24 C1 #2 2.880 0.191 0.439 -0.248 0.000 3.633 0.027 H8 #24 S1 #7 2.866 0.425 0.939 -0.514 0.000 3.643 0.054 H8 #24 O3 #8 3.153 -0.027 0.079 -0.106 0.000 3.368 0.034 H8 #24 O4 #9 3.049 -0.012 0.119 -0.132 0.000 3.368 0.034 H9 #25 C1 #2 2.854 0.220 0.483 -0.263 0.000 3.633 0.027 H9 #25 N1 #4 2.830 0.200 0.465 -0.265 0.000 3.563 0.030 H9 #25 H7 #23 2.383 0.122 0.303 -0.180 0.000 2.970 0.022 H9 #25 H8 #24 3.038 -0.021 0.016 -0.037 0.000 2.970 0.022 H10 #26 C1 #2 3.121 0.030 0.178 -0.147 0.000 3.633 0.027 H10 #26 N1 #4 3.195 -0.005 0.116 -0.121 0.000 3.563 0.030 H10 #26 H7 #23 2.776 -0.017 0.051 -0.067 0.000 2.970 0.022 H10 #26 H8 #24 2.362 0.142 0.333 -0.191 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-METHYL-2,8-DITHIA-1,3,7-TRIPHOSPHATRICYCLO(3.3.1.0-3,7-)N 981051414 New Structure Name/Conformational Index: FUWTUM RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 3 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 3 SUBRING 2 has 2 PI electrons SUBRING 3 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S-P S2 #2 S S3 #3 S P1 #4 PTET P2 #5 P P3 #6 P C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 CR C5 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 S2 #2 15 S3 #3 15 P1 #4 25 P2 #5 26 P3 #6 26 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 1 C5 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 P1 #4 0.000 P2 #5 0.000 P3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.677 S2 #2 -0.342 S3 #3 -0.342 P1 #4 1.173 P2 #5 -0.073 P3 #6 -0.073 C1 #7 0.000 C2 #8 0.167 C3 #9 0.167 C4 #10 0.000 C5 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 32.55407 Bond Stretching 1.72804 Angle Bending 6.03666 Out-of-Plane Bending 0.00000 Stretch-Bend 0.13798 Bond Torsion Rotatable Bonds 0.04559 Ring Bonds 4.24694 Total Torsion 4.29253 Nonbonded vdW Repulsion 28.27208 vdW Attraction -19.75945 Net vdW 8.51263 Electrostatic 11.84625 RMS gradient = 1.80E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 P1 #4 72 25 0 1.960 1.950 0.010 0.026 3.744 S2 #2 P1 #4 15 25 0 2.105 2.112 -0.007 0.008 2.319 S2 #2 P2 #5 15 26 0 2.095 2.106 -0.011 0.021 2.359 S3 #3 P1 #4 15 25 0 2.105 2.112 -0.007 0.008 2.319 S3 #3 P3 #6 15 26 0 2.095 2.106 -0.011 0.020 2.359 P1 #4 C1 #7 25 1 0 1.840 1.810 0.030 0.180 2.980 P2 #5 P3 #6 26 26 0 2.283 2.279 0.004 0.002 1.414 P2 #5 C2 #8 26 1 0 1.846 1.830 0.016 0.051 2.790 P3 #6 C3 #9 26 1 0 1.846 1.830 0.016 0.051 2.790 C1 #7 C4 #10 1 1 0 1.549 1.508 0.041 0.467 4.258 C1 #7 H1 #12 1 5 0 1.098 1.093 0.005 0.009 4.766 C1 #7 H2 #13 1 5 0 1.098 1.093 0.005 0.009 4.766 C2 #8 C4 #10 1 1 0 1.537 1.508 0.029 0.237 4.258 C2 #8 H3 #14 1 5 0 1.096 1.093 0.003 0.004 4.766 C2 #8 H4 #15 1 5 0 1.098 1.093 0.005 0.008 4.766 C3 #9 C4 #10 1 1 0 1.537 1.508 0.029 0.236 4.258 C3 #9 H5 #16 1 5 0 1.098 1.093 0.005 0.008 4.766 C3 #9 H6 #17 1 5 0 1.096 1.093 0.003 0.004 4.766 C4 #10 C5 #11 1 1 0 1.544 1.508 0.036 0.372 4.258 C5 #11 H7 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #11 H8 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #11 H9 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.7280 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- P1 S2 #2 P2 25 15 26 0 97.920 96.851 1.069 0.025 1.002 P1 S3 #3 P3 25 15 26 0 97.920 96.851 1.069 0.025 1.002 S1 P1 #4 S2 72 25 15 0 116.805 119.729 -2.924 0.178 0.933 S1 P1 #4 S3 72 25 15 0 116.803 119.729 -2.926 0.179 0.933 S1 P1 #4 C1 72 25 1 0 109.555 111.306 -1.751 0.066 0.976 S2 P1 #4 S3 15 25 15 0 102.723 107.673 -4.950 0.618 1.113 S2 P1 #4 C1 15 25 1 0 104.836 103.431 1.405 0.046 1.074 S3 P1 #4 C1 15 25 1 0 104.835 103.431 1.404 0.046 1.074 S2 P2 #5 P3 15 26 26 0 103.882 96.592 7.290 1.158 1.047 S2 P2 #5 C2 15 26 1 0 100.404 100.260 0.144 0.001 1.141 P3 P2 #5 C2 26 26 1 0 92.872 92.571 0.301 0.002 0.997 S3 P3 #6 P2 15 26 26 0 103.883 96.592 7.291 1.158 1.047 S3 P3 #6 C3 15 26 1 0 100.402 100.260 0.142 0.001 1.141 P2 P3 #6 C3 26 26 1 0 92.876 92.571 0.305 0.002 0.997 P1 C1 #7 C4 25 1 1 0 119.393 112.356 7.037 0.829 0.803 P1 C1 #7 H1 25 1 5 0 106.198 109.486 -3.288 0.118 0.487 P1 C1 #7 H2 25 1 5 0 106.201 109.486 -3.285 0.118 0.487 C4 C1 #7 H1 1 1 5 0 108.924 110.549 -1.625 0.037 0.636 C4 C1 #7 H2 1 1 5 0 108.922 110.549 -1.627 0.037 0.636 H1 C1 #7 H2 5 1 5 0 106.493 108.836 -2.343 0.063 0.516 P2 C2 #8 C4 26 1 1 0 110.813 109.879 0.934 0.016 0.833 P2 C2 #8 H3 26 1 5 0 110.899 111.172 -0.273 0.001 0.466 P2 C2 #8 H4 26 1 5 0 107.098 111.172 -4.074 0.174 0.466 C4 C2 #8 H3 1 1 5 0 111.471 110.549 0.922 0.012 0.636 C4 C2 #8 H4 1 1 5 0 110.028 110.549 -0.521 0.004 0.636 H3 C2 #8 H4 5 1 5 0 106.340 108.836 -2.496 0.072 0.516 P3 C3 #9 C4 26 1 1 0 110.811 109.879 0.932 0.016 0.833 P3 C3 #9 H5 26 1 5 0 107.101 111.172 -4.071 0.174 0.466 P3 C3 #9 H6 26 1 5 0 110.900 111.172 -0.272 0.001 0.466 C4 C3 #9 H5 1 1 5 0 110.025 110.549 -0.524 0.004 0.636 C4 C3 #9 H6 1 1 5 0 111.469 110.549 0.920 0.012 0.636 H5 C3 #9 H6 5 1 5 0 106.345 108.836 -2.491 0.071 0.516 C1 C4 #10 C2 1 1 1 0 112.916 109.608 3.308 0.199 0.851 C1 C4 #10 C3 1 1 1 0 112.917 109.608 3.309 0.200 0.851 C1 C4 #10 C5 1 1 1 0 107.267 109.608 -2.341 0.104 0.851 C2 C4 #10 C3 1 1 1 0 106.877 109.608 -2.731 0.142 0.851 C2 C4 #10 C5 1 1 1 0 108.353 109.608 -1.255 0.030 0.851 C3 C4 #10 C5 1 1 1 0 108.357 109.608 -1.251 0.029 0.851 C4 C5 #11 H7 1 1 5 0 111.119 110.549 0.570 0.005 0.636 C4 C5 #11 H8 1 1 5 0 111.123 110.549 0.574 0.005 0.636 C4 C5 #11 H9 1 1 5 0 111.469 110.549 0.920 0.012 0.636 H7 C5 #11 H8 5 1 5 0 107.874 108.836 -0.962 0.011 0.516 H7 C5 #11 H9 5 1 5 0 107.532 108.836 -1.304 0.019 0.516 H8 C5 #11 H9 5 1 5 0 107.542 108.836 -1.294 0.019 0.516 TOTAL ANGLE STRAIN ENERGY = 6.0367 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- P1 S2 #2 P2 25 15 26 0 97.920 1.069 -0.007 -0.005 0.250 P2 S2 #2 P1 26 15 25 0 97.920 1.069 -0.011 -0.007 0.250 P1 S3 #3 P3 25 15 26 0 97.920 1.069 -0.007 -0.005 0.250 P3 S3 #3 P1 26 15 25 0 97.920 1.069 -0.011 -0.007 0.250 S1 P1 #4 S2 72 25 15 0 116.805 -2.924 0.010 -0.018 0.250 S2 P1 #4 S1 15 25 72 0 116.805 -2.924 -0.007 0.012 0.250 S1 P1 #4 S3 72 25 15 0 116.803 -2.926 0.010 -0.018 0.250 S3 P1 #4 S1 15 25 72 0 116.803 -2.926 -0.007 0.013 0.250 S1 P1 #4 C1 72 25 1 0 109.555 -1.751 0.010 -0.011 0.250 C1 P1 #4 S1 1 25 72 0 109.555 -1.751 0.030 -0.033 0.250 S2 P1 #4 S3 15 25 15 0 102.723 -4.950 -0.007 0.021 0.250 S3 P1 #4 S2 15 25 15 0 102.723 -4.950 -0.007 0.021 0.250 S2 P1 #4 C1 15 25 1 0 104.836 1.405 -0.007 -0.006 0.250 C1 P1 #4 S2 1 25 15 0 104.836 1.405 0.030 0.026 0.250 S3 P1 #4 C1 15 25 1 0 104.835 1.404 -0.007 -0.006 0.250 C1 P1 #4 S3 1 25 15 0 104.835 1.404 0.030 0.026 0.250 S2 P2 #5 P3 15 26 26 0 103.882 7.290 -0.011 -0.050 0.250 P3 P2 #5 S2 26 26 15 0 103.882 7.290 0.004 0.020 0.250 S2 P2 #5 C2 15 26 1 0 100.404 0.144 -0.011 -0.001 0.250 C2 P2 #5 S2 1 26 15 0 100.404 0.144 0.016 0.001 0.250 P3 P2 #5 C2 26 26 1 0 92.872 0.301 0.004 0.001 0.250 C2 P2 #5 P3 1 26 26 0 92.872 0.301 0.016 0.003 0.250 S3 P3 #6 P2 15 26 26 0 103.883 7.291 -0.011 -0.049 0.250 P2 P3 #6 S3 26 26 15 0 103.883 7.291 0.004 0.020 0.250 S3 P3 #6 C3 15 26 1 0 100.402 0.142 -0.011 -0.001 0.250 C3 P3 #6 S3 1 26 15 0 100.402 0.142 0.016 0.001 0.250 P2 P3 #6 C3 26 26 1 0 92.876 0.305 0.004 0.001 0.250 C3 P3 #6 P2 1 26 26 0 92.876 0.305 0.016 0.003 0.250 P1 C1 #7 C4 25 1 1 0 119.393 7.037 0.030 0.264 0.500 C4 C1 #7 P1 1 1 25 0 119.393 7.037 0.041 0.216 0.300 P1 C1 #7 H1 25 1 5 0 106.198 -3.288 0.030 -0.086 0.350 H1 C1 #7 P1 5 1 25 0 106.198 -3.288 0.005 -0.002 0.050 P1 C1 #7 H2 25 1 5 0 106.201 -3.285 0.030 -0.086 0.350 H2 C1 #7 P1 5 1 25 0 106.201 -3.285 0.005 -0.002 0.050 C4 C1 #7 H1 1 1 5 0 108.924 -1.625 0.041 -0.038 0.227 H1 C1 #7 C4 5 1 1 0 108.924 -1.625 0.005 -0.001 0.070 C4 C1 #7 H2 1 1 5 0 108.922 -1.627 0.041 -0.038 0.227 H2 C1 #7 C4 5 1 1 0 108.922 -1.627 0.005 -0.001 0.070 H1 C1 #7 H2 5 1 5 0 106.493 -2.343 0.005 -0.003 0.115 H2 C1 #7 H1 5 1 5 0 106.493 -2.343 0.005 -0.003 0.115 P2 C2 #8 C4 26 1 1 0 110.813 0.934 0.016 0.019 0.500 C4 C2 #8 P2 1 1 26 0 110.813 0.934 0.029 0.020 0.300 P2 C2 #8 H3 26 1 5 0 110.899 -0.273 0.016 -0.004 0.350 H3 C2 #8 P2 5 1 26 0 110.899 -0.273 0.003 0.000 0.050 P2 C2 #8 H4 26 1 5 0 107.098 -4.074 0.016 -0.058 0.350 H4 C2 #8 P2 5 1 26 0 107.098 -4.074 0.005 -0.002 0.050 C4 C2 #8 H3 1 1 5 0 111.471 0.922 0.029 0.015 0.227 H3 C2 #8 C4 5 1 1 0 111.471 0.922 0.003 0.001 0.070 C4 C2 #8 H4 1 1 5 0 110.028 -0.521 0.029 -0.009 0.227 H4 C2 #8 C4 5 1 1 0 110.028 -0.521 0.005 0.000 0.070 H3 C2 #8 H4 5 1 5 0 106.340 -2.496 0.003 -0.002 0.115 H4 C2 #8 H3 5 1 5 0 106.340 -2.496 0.005 -0.003 0.115 P3 C3 #9 C4 26 1 1 0 110.811 0.932 0.016 0.019 0.500 C4 C3 #9 P3 1 1 26 0 110.811 0.932 0.029 0.020 0.300 P3 C3 #9 H5 26 1 5 0 107.101 -4.071 0.016 -0.058 0.350 H5 C3 #9 P3 5 1 26 0 107.101 -4.071 0.005 -0.002 0.050 P3 C3 #9 H6 26 1 5 0 110.900 -0.272 0.016 -0.004 0.350 H6 C3 #9 P3 5 1 26 0 110.900 -0.272 0.003 0.000 0.050 C4 C3 #9 H5 1 1 5 0 110.025 -0.524 0.029 -0.009 0.227 H5 C3 #9 C4 5 1 1 0 110.025 -0.524 0.005 0.000 0.070 C4 C3 #9 H6 1 1 5 0 111.469 0.920 0.029 0.015 0.227 H6 C3 #9 C4 5 1 1 0 111.469 0.920 0.003 0.001 0.070 H5 C3 #9 H6 5 1 5 0 106.345 -2.491 0.005 -0.003 0.115 H6 C3 #9 H5 5 1 5 0 106.345 -2.491 0.003 -0.002 0.115 C1 C4 #10 C2 1 1 1 0 112.916 3.308 0.041 0.070 0.206 C2 C4 #10 C1 1 1 1 0 112.916 3.308 0.029 0.049 0.206 C1 C4 #10 C3 1 1 1 0 112.917 3.309 0.041 0.070 0.206 C3 C4 #10 C1 1 1 1 0 112.917 3.309 0.029 0.049 0.206 C1 C4 #10 C5 1 1 1 0 107.267 -2.341 0.041 -0.049 0.206 C5 C4 #10 C1 1 1 1 0 107.267 -2.341 0.036 -0.044 0.206 C2 C4 #10 C3 1 1 1 0 106.877 -2.731 0.029 -0.040 0.206 C3 C4 #10 C2 1 1 1 0 106.877 -2.731 0.029 -0.040 0.206 C2 C4 #10 C5 1 1 1 0 108.353 -1.255 0.029 -0.019 0.206 C5 C4 #10 C2 1 1 1 0 108.353 -1.255 0.036 -0.023 0.206 C3 C4 #10 C5 1 1 1 0 108.357 -1.251 0.029 -0.018 0.206 C5 C4 #10 C3 1 1 1 0 108.357 -1.251 0.036 -0.023 0.206 C4 C5 #11 H7 1 1 5 0 111.119 0.570 0.036 0.012 0.227 H7 C5 #11 C4 5 1 1 0 111.119 0.570 0.003 0.000 0.070 C4 C5 #11 H8 1 1 5 0 111.123 0.574 0.036 0.012 0.227 H8 C5 #11 C4 5 1 1 0 111.123 0.574 0.003 0.000 0.070 C4 C5 #11 H9 1 1 5 0 111.469 0.920 0.036 0.019 0.227 H9 C5 #11 C4 5 1 1 0 111.469 0.920 0.003 0.000 0.070 H7 C5 #11 H8 5 1 5 0 107.874 -0.962 0.003 -0.001 0.115 H8 C5 #11 H7 5 1 5 0 107.874 -0.962 0.003 -0.001 0.115 H7 C5 #11 H9 5 1 5 0 107.532 -1.304 0.003 -0.001 0.115 H9 C5 #11 H7 5 1 5 0 107.532 -1.304 0.003 -0.001 0.115 H8 C5 #11 H9 5 1 5 0 107.542 -1.294 0.003 -0.001 0.115 H9 C5 #11 H8 5 1 5 0 107.542 -1.294 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1380 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 P2 P3 C2 #8 15 26 26 1 78.192 0.000 0.000 S2 P2 C2 P3 #6 15 26 1 26 -75.046 0.000 0.000 P3 P2 C2 S2 #2 26 26 1 15 72.072 0.000 0.000 S3 P3 P2 C3 #9 15 26 26 1 -78.192 0.000 0.000 S3 P3 C3 P2 #5 15 26 1 26 75.043 0.000 0.000 P2 P3 C3 S3 #3 26 26 1 15 -72.072 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 P1 #4 S2 #2 P2 72 25 15 26 0 174.994 0.006 0.000 0.000 0.358 S1 P1 #4 S3 #3 P3 72 25 15 26 0 -174.995 0.006 0.000 0.000 0.358 S1 P1 #4 C1 #7 C4 72 25 1 1 0 179.999 0.000 0.000 0.000 0.300 S1 P1 #4 C1 #7 H1 72 25 1 5 0 56.547 0.002 0.000 0.000 0.243 S1 P1 #4 C1 #7 H2 72 25 1 5 0 -56.549 0.002 0.000 0.000 0.243 S2 P1 #4 S3 #3 P3 15 25 15 26 0 55.805 0.004 0.000 0.000 0.358 S2 P1 #4 C1 #7 C4 15 25 1 1 0 -53.905 0.008 0.000 0.000 0.300 S2 P1 #4 C1 #7 H1 15 25 1 5 0 -177.357 0.001 0.000 0.000 0.300 S2 P1 #4 C1 #7 H2 15 25 1 5 0 69.548 0.018 0.000 0.000 0.300 S2 P2 #5 P3 #6 S3 15 26 26 15 0 -0.002 0.600 0.000 0.000 0.600 S2 P2 #5 P3 #6 C3 15 26 26 1 0 -101.459 0.469 0.000 0.000 0.600 S2 P2 #5 C2 #8 C4 15 26 1 1 0 76.259 0.077 0.000 0.000 0.450 S2 P2 #5 C2 #8 H3 15 26 1 5 0 -48.096 0.042 0.000 0.000 0.450 S2 P2 #5 C2 #8 H4 15 26 1 5 0 -163.724 0.077 0.000 0.000 0.450 S3 P1 #4 S2 #2 P2 15 25 15 26 0 -55.807 0.004 0.000 0.000 0.358 S3 P1 #4 C1 #7 C4 15 25 1 1 0 53.905 0.008 0.000 0.000 0.300 S3 P1 #4 C1 #7 H1 15 25 1 5 0 -69.547 0.018 0.000 0.000 0.300 S3 P1 #4 C1 #7 H2 15 25 1 5 0 177.357 0.001 0.000 0.000 0.300 S3 P3 #6 P2 #5 C2 15 26 26 1 0 101.457 0.469 0.000 0.000 0.600 S3 P3 #6 C3 #9 C4 15 26 1 1 0 -76.259 0.077 0.000 0.000 0.450 S3 P3 #6 C3 #9 H5 15 26 1 5 0 163.727 0.077 0.000 0.000 0.450 S3 P3 #6 C3 #9 H6 15 26 1 5 0 48.092 0.042 0.000 0.000 0.450 P1 S2 #2 P2 #5 P3 25 15 26 26 0 32.141 0.238 0.000 0.000 0.537 P1 S2 #2 P2 #5 C2 25 15 26 1 0 -63.474 0.004 0.000 0.000 0.537 P1 S3 #3 P3 #6 P2 25 15 26 26 0 -32.141 0.238 0.000 0.000 0.537 P1 S3 #3 P3 #6 C3 25 15 26 1 0 63.478 0.004 0.000 0.000 0.537 P1 C1 #7 C4 #10 C2 25 1 1 1 0 60.698 0.000 0.000 0.000 0.300 P1 C1 #7 C4 #10 C3 25 1 1 1 0 -60.696 0.000 0.000 0.000 0.300 P1 C1 #7 C4 #10 C5 25 1 1 1 0 179.998 0.000 0.000 0.000 0.300 P2 S2 #2 P1 #4 C1 26 15 25 1 0 53.544 0.010 0.000 0.000 0.358 P2 P3 #6 C3 #9 C4 26 26 1 1 5 28.425 0.203 0.000 0.000 0.376 P2 P3 #6 C3 #9 H5 26 26 1 5 0 -91.589 0.244 0.000 0.000 0.450 P2 P3 #6 C3 #9 H6 26 26 1 5 0 152.775 0.192 0.000 0.000 0.450 P2 C2 #8 C4 #10 C1 26 1 1 1 0 -71.808 0.028 0.000 0.000 0.300 P2 C2 #8 C4 #10 C3 26 1 1 1 5 52.945 -0.299 0.200 -0.800 1.500 P2 C2 #8 C4 #10 C5 26 1 1 1 0 169.522 0.022 0.000 0.000 0.300 P3 S3 #3 P1 #4 C1 26 15 25 1 0 -53.546 0.010 0.000 0.000 0.358 P3 P2 #5 C2 #8 C4 26 26 1 1 5 -28.423 0.204 0.000 0.000 0.376 P3 P2 #5 C2 #8 H3 26 26 1 5 0 -152.778 0.192 0.000 0.000 0.450 P3 P2 #5 C2 #8 H4 26 26 1 5 0 91.594 0.244 0.000 0.000 0.450 P3 C3 #9 C4 #10 C1 26 1 1 1 0 71.807 0.028 0.000 0.000 0.300 P3 C3 #9 C4 #10 C2 26 1 1 1 5 -52.945 -0.299 0.200 -0.800 1.500 P3 C3 #9 C4 #10 C5 26 1 1 1 0 -169.519 0.022 0.000 0.000 0.300 C1 C4 #10 C2 #8 H3 1 1 1 5 0 52.220 0.132 0.639 -0.630 0.264 C1 C4 #10 C2 #8 H4 1 1 1 5 0 169.941 0.004 0.639 -0.630 0.264 C1 C4 #10 C3 #9 H5 1 1 1 5 0 -169.941 0.004 0.639 -0.630 0.264 C1 C4 #10 C3 #9 H6 1 1 1 5 0 -52.218 0.133 0.639 -0.630 0.264 C1 C4 #10 C5 #11 H7 1 1 1 5 0 60.067 0.006 0.639 -0.630 0.264 C1 C4 #10 C5 #11 H8 1 1 1 5 0 -60.061 0.006 0.639 -0.630 0.264 C1 C4 #10 C5 #11 H9 1 1 1 5 0 179.996 0.000 0.639 -0.630 0.264 C2 P2 #5 P3 #6 C3 1 26 26 1 5 0.000 0.600 0.000 0.000 0.600 C2 C4 #10 C1 #7 H1 1 1 1 5 0 -177.190 0.000 0.639 -0.630 0.264 C2 C4 #10 C1 #7 H2 1 1 1 5 0 -61.417 -0.013 0.639 -0.630 0.264 C2 C4 #10 C3 #9 H5 1 1 1 5 0 65.307 -0.062 0.639 -0.630 0.264 C2 C4 #10 C3 #9 H6 1 1 1 5 0 -176.971 0.000 0.639 -0.630 0.264 C2 C4 #10 C5 #11 H7 1 1 1 5 0 -177.743 0.000 0.639 -0.630 0.264 C2 C4 #10 C5 #11 H8 1 1 1 5 0 62.128 -0.023 0.639 -0.630 0.264 C2 C4 #10 C5 #11 H9 1 1 1 5 0 -57.815 0.039 0.639 -0.630 0.264 C3 C4 #10 C1 #7 H1 1 1 1 5 0 61.416 -0.013 0.639 -0.630 0.264 C3 C4 #10 C1 #7 H2 1 1 1 5 0 177.188 0.000 0.639 -0.630 0.264 C3 C4 #10 C2 #8 H3 1 1 1 5 0 176.974 0.000 0.639 -0.630 0.264 C3 C4 #10 C2 #8 H4 1 1 1 5 0 -65.306 -0.062 0.639 -0.630 0.264 C3 C4 #10 C5 #11 H7 1 1 1 5 0 -62.126 -0.023 0.639 -0.630 0.264 C3 C4 #10 C5 #11 H8 1 1 1 5 0 177.745 0.000 0.639 -0.630 0.264 C3 C4 #10 C5 #11 H9 1 1 1 5 0 57.802 0.039 0.639 -0.630 0.264 C5 C4 #10 C1 #7 H1 1 1 1 5 0 -57.890 0.038 0.639 -0.630 0.264 C5 C4 #10 C1 #7 H2 1 1 1 5 0 57.883 0.038 0.639 -0.630 0.264 C5 C4 #10 C2 #8 H3 1 1 1 5 0 -66.450 -0.075 0.639 -0.630 0.264 C5 C4 #10 C2 #8 H4 1 1 1 5 0 51.271 0.150 0.639 -0.630 0.264 C5 C4 #10 C3 #9 H5 1 1 1 5 0 -51.267 0.150 0.639 -0.630 0.264 C5 C4 #10 C3 #9 H6 1 1 1 5 0 66.455 -0.075 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 4.2925 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 20.404 8.513 28.272 -19.759 11.846 0.046 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS P2 #5 S1 #1 5.034 -0.216 0.090 -0.306 2.419 4.636 0.263 P3 #6 S1 #1 5.034 -0.216 0.090 -0.306 2.419 4.636 0.263 C1 #7 P2 #5 3.360 1.077 2.276 -1.199 0.000 4.310 0.119 C1 #7 P3 #6 3.360 1.078 2.277 -1.199 0.000 4.310 0.119 C2 #8 S1 #1 5.164 -0.067 0.014 -0.081 -7.200 4.393 0.117 C2 #8 S3 #3 4.161 -0.128 0.136 -0.264 -3.376 4.180 0.128 C2 #8 P1 #4 3.414 0.003 0.569 -0.566 14.080 3.842 0.131 C3 #9 S1 #1 5.164 -0.067 0.014 -0.081 -7.200 4.393 0.117 C3 #9 S2 #2 4.161 -0.128 0.136 -0.264 -3.376 4.180 0.128 C3 #9 P1 #4 3.414 0.003 0.569 -0.566 14.080 3.842 0.131 C4 #10 S1 #1 4.562 -0.111 0.072 -0.182 0.000 4.393 0.117 C4 #10 S2 #2 3.547 0.211 0.957 -0.746 0.000 4.180 0.128 C4 #10 S3 #3 3.547 0.211 0.957 -0.746 0.000 4.180 0.128 C5 #11 S2 #2 4.934 -0.072 0.015 -0.086 0.000 4.180 0.128 C5 #11 S3 #3 4.934 -0.072 0.015 -0.086 0.000 4.180 0.128 C5 #11 P1 #4 4.235 -0.101 0.037 -0.138 0.000 3.842 0.131 C5 #11 P2 #5 4.156 -0.113 0.189 -0.302 0.000 4.310 0.119 C5 #11 P3 #6 4.156 -0.113 0.189 -0.302 0.000 4.310 0.119 H1 #12 S1 #1 3.198 0.447 0.873 -0.426 0.000 4.182 0.037 H1 #12 S2 #2 4.093 -0.042 0.026 -0.068 0.000 3.929 0.044 H1 #12 S3 #3 3.311 0.089 0.360 -0.271 0.000 3.929 0.044 H1 #12 P2 #5 4.318 -0.035 0.019 -0.055 0.000 4.087 0.039 H1 #12 P3 #6 3.825 -0.030 0.090 -0.121 0.000 4.087 0.039 H1 #12 C2 #8 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H1 #12 C3 #9 2.818 0.237 0.511 -0.274 0.000 3.599 0.028 H1 #12 C5 #11 2.685 0.468 0.842 -0.374 0.000 3.599 0.028 H2 #13 S1 #1 3.198 0.447 0.873 -0.425 0.000 4.182 0.037 H2 #13 S2 #2 3.311 0.089 0.359 -0.271 0.000 3.929 0.044 H2 #13 S3 #3 4.093 -0.042 0.026 -0.068 0.000 3.929 0.044 H2 #13 P2 #5 3.825 -0.030 0.090 -0.121 0.000 4.087 0.039 H2 #13 P3 #6 4.318 -0.035 0.019 -0.055 0.000 4.087 0.039 H2 #13 C2 #8 2.818 0.237 0.511 -0.274 0.000 3.599 0.028 H2 #13 C3 #9 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H2 #13 C5 #11 2.685 0.468 0.843 -0.374 0.000 3.599 0.028 H3 #14 S2 #2 3.053 0.423 0.881 -0.457 0.000 3.929 0.044 H3 #14 P1 #4 3.650 -0.054 0.029 -0.084 0.000 3.449 0.061 H3 #14 P3 #6 3.992 -0.038 0.053 -0.091 0.000 4.087 0.039 H3 #14 C1 #7 2.784 0.285 0.582 -0.297 0.000 3.599 0.028 H3 #14 C3 #9 3.447 -0.026 0.048 -0.074 0.000 3.599 0.028 H3 #14 C5 #11 2.805 0.254 0.536 -0.282 0.000 3.599 0.028 H3 #14 H2 #13 2.588 0.012 0.118 -0.106 0.000 2.970 0.022 H4 #15 S2 #2 3.998 -0.044 0.036 -0.079 0.000 3.929 0.044 H4 #15 P3 #6 3.413 0.098 0.351 -0.253 0.000 4.087 0.039 H4 #15 C1 #7 3.510 -0.028 0.039 -0.066 0.000 3.599 0.028 H4 #15 C3 #9 2.743 0.352 0.679 -0.327 0.000 3.599 0.028 H4 #15 C5 #11 2.660 0.528 0.925 -0.397 0.000 3.599 0.028 H5 #16 S3 #3 3.998 -0.044 0.036 -0.079 0.000 3.929 0.044 H5 #16 P2 #5 3.413 0.098 0.351 -0.253 0.000 4.087 0.039 H5 #16 C1 #7 3.510 -0.028 0.039 -0.066 0.000 3.599 0.028 H5 #16 C2 #8 2.743 0.353 0.679 -0.327 0.000 3.599 0.028 H5 #16 C5 #11 2.660 0.528 0.926 -0.397 0.000 3.599 0.028 H5 #16 H4 #15 2.559 0.021 0.135 -0.114 0.000 2.970 0.022 H6 #17 S3 #3 3.052 0.423 0.881 -0.457 0.000 3.929 0.044 H6 #17 P1 #4 3.650 -0.054 0.029 -0.084 0.000 3.449 0.061 H6 #17 P2 #5 3.992 -0.038 0.053 -0.091 0.000 4.087 0.039 H6 #17 C1 #7 2.784 0.285 0.582 -0.297 0.000 3.599 0.028 H6 #17 C2 #8 3.447 -0.026 0.048 -0.074 0.000 3.599 0.028 H6 #17 C5 #11 2.805 0.254 0.536 -0.282 0.000 3.599 0.028 H6 #17 H1 #12 2.588 0.012 0.118 -0.106 0.000 2.970 0.022 H7 #18 C1 #7 2.734 0.367 0.700 -0.333 0.000 3.599 0.028 H7 #18 C2 #8 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H7 #18 C3 #9 2.766 0.313 0.623 -0.310 0.000 3.599 0.028 H7 #18 H1 #12 2.465 0.062 0.207 -0.145 0.000 2.970 0.022 H7 #18 H2 #13 3.032 -0.021 0.017 -0.038 0.000 2.970 0.022 H7 #18 H5 #16 3.002 -0.021 0.019 -0.040 0.000 2.970 0.022 H7 #18 H6 #17 2.626 0.003 0.099 -0.096 0.000 2.970 0.022 H8 #19 C1 #7 2.734 0.367 0.700 -0.333 0.000 3.599 0.028 H8 #19 C2 #8 2.766 0.313 0.623 -0.310 0.000 3.599 0.028 H8 #19 C3 #9 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H8 #19 H1 #12 3.032 -0.021 0.017 -0.038 0.000 2.970 0.022 H8 #19 H2 #13 2.465 0.062 0.207 -0.145 0.000 2.970 0.022 H8 #19 H3 #14 2.626 0.003 0.099 -0.096 0.000 2.970 0.022 H8 #19 H4 #15 3.002 -0.021 0.019 -0.040 0.000 2.970 0.022 H9 #20 P2 #5 4.398 -0.033 0.015 -0.048 0.000 4.087 0.039 H9 #20 P3 #6 4.398 -0.033 0.015 -0.048 0.000 4.087 0.039 H9 #20 C1 #7 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H9 #20 C2 #8 2.736 0.365 0.697 -0.332 0.000 3.599 0.028 H9 #20 C3 #9 2.735 0.365 0.697 -0.332 0.000 3.599 0.028 H9 #20 H4 #15 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 H9 #20 H5 #16 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: S-2-(3-AMINOPROPYLAMINO)ETHYLPHOSPHOROTHIOIC ACID TRIHYDRAT 981051415 New Structure Name/Conformational Index: FUXXAX ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S P1 #2 PO3 O1 #3 O3P O2 #4 O3P O3 #5 O3P C1 #6 CR C2 #7 CR N1 #8 NR+ C3 #9 CR C4 #10 CR C5 #11 CR N2 #12 NR+ H1 #13 HNR+ H2 #14 HNR+ H3 #15 HNR+ H4 #16 HNR+ H5 #17 HNR+ H12 #18 HC H13 #19 HC H14 #20 HC H15 #21 HC H16 #22 HC H17 #23 HC H18 #24 HC H19 #25 HC H20 #26 HC H21 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 P1 #2 25 O1 #3 32 O2 #4 32 O3 #5 32 C1 #6 1 C2 #7 1 N1 #8 34 C3 #9 1 C4 #10 1 C5 #11 1 N2 #12 34 H1 #13 36 H2 #14 36 H3 #15 36 H4 #16 36 H5 #17 36 H12 #18 5 H13 #19 5 H14 #20 5 H15 #21 5 H16 #22 5 H17 #23 5 H18 #24 5 H19 #25 5 H20 #26 5 H21 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 P1 #2 0.000 O1 #3 -0.667 O2 #4 -0.667 O3 #5 -0.667 C1 #6 0.000 C2 #7 0.000 N1 #8 1.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 N2 #12 1.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H12 #18 0.000 H13 #19 0.000 H14 #20 0.000 H15 #21 0.000 H16 #22 0.000 H17 #23 0.000 H18 #24 0.000 H19 #25 0.000 H20 #26 0.000 H21 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.478 P1 #2 1.348 O1 #3 -1.033 O2 #4 -1.033 O3 #5 -1.033 C1 #6 0.230 C2 #7 0.503 N1 #8 -0.906 C3 #9 0.503 C4 #10 0.000 C5 #11 0.503 N2 #12 -0.853 H1 #13 0.450 H2 #14 0.450 H3 #15 0.450 H4 #16 0.450 H5 #17 0.450 H12 #18 0.000 H13 #19 0.000 H14 #20 0.000 H15 #21 0.000 H16 #22 0.000 H17 #23 0.000 H18 #24 0.000 H19 #25 0.000 H20 #26 0.000 H21 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -360.41362 Bond Stretching 4.15323 Angle Bending 32.31557 Out-of-Plane Bending 0.00000 Stretch-Bend -1.56152 Bond Torsion Rotatable Bonds -2.76442 Ring Bonds 0.00000 Total Torsion -2.76442 Nonbonded vdW Repulsion 89.71527 vdW Attraction -41.55235 Net vdW 48.16292 Electrostatic -440.71940 RMS gradient = 2.38E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 P1 #2 15 25 0 2.073 2.112 -0.039 0.269 2.319 S1 #1 C1 #6 15 1 0 1.817 1.805 0.012 0.028 2.893 P1 #2 O1 #3 25 32 0 1.534 1.510 0.024 0.331 8.296 P1 #2 O2 #4 25 32 0 1.532 1.510 0.022 0.268 8.296 P1 #2 O3 #5 25 32 0 1.487 1.510 -0.023 0.330 8.296 C1 #6 C2 #7 1 1 0 1.540 1.508 0.032 0.286 4.258 C1 #6 H12 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #6 H13 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #7 N1 #8 1 34 0 1.475 1.480 -0.005 0.006 3.844 C2 #7 H14 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #7 H15 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 N1 #8 C3 #9 34 1 0 1.457 1.480 -0.023 0.160 3.844 N1 #8 H1 #13 34 36 0 1.062 1.028 0.034 0.488 6.163 N1 #8 H2 #14 34 36 0 1.061 1.028 0.033 0.460 6.163 C3 #9 C4 #10 1 1 0 1.535 1.508 0.027 0.208 4.258 C3 #9 H16 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #9 H17 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #10 C5 #11 1 1 0 1.532 1.508 0.024 0.171 4.258 C4 #10 H18 #24 1 5 0 1.098 1.093 0.005 0.009 4.766 C4 #10 H19 #25 1 5 0 1.098 1.093 0.005 0.007 4.766 C5 #11 N2 #12 1 34 0 1.451 1.480 -0.029 0.249 3.844 C5 #11 H20 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #11 H21 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 N2 #12 H3 #15 34 36 0 1.022 1.028 -0.006 0.016 6.163 N2 #12 H4 #16 34 36 0 1.059 1.028 0.031 0.393 6.163 N2 #12 H5 #17 34 36 0 1.061 1.028 0.033 0.463 6.163 TOTAL BOND STRAIN ENERGY = 4.1532 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- P1 S1 #1 C1 25 15 1 0 104.715 104.732 -0.017 0.000 0.967 S1 P1 #2 O1 15 25 32 0 103.348 107.964 -4.616 0.602 1.248 S1 P1 #2 O2 15 25 32 0 105.448 107.964 -2.516 0.176 1.248 S1 P1 #2 O3 15 25 32 0 112.625 107.964 4.661 0.575 1.248 O1 P1 #2 O2 32 25 32 0 101.853 122.857 -21.004 13.839 1.248 O1 P1 #2 O3 32 25 32 0 115.704 122.857 -7.153 1.470 1.248 O2 P1 #2 O3 32 25 32 0 116.352 122.857 -6.505 1.210 1.248 S1 C1 #6 C2 15 1 1 0 115.808 107.397 8.411 1.085 0.743 S1 C1 #6 H12 15 1 5 0 107.470 109.609 -2.139 0.059 0.576 S1 C1 #6 H13 15 1 5 0 107.936 109.609 -1.673 0.036 0.576 C2 C1 #6 H12 1 1 5 0 108.735 110.549 -1.814 0.046 0.636 C2 C1 #6 H13 1 1 5 0 109.667 110.549 -0.882 0.011 0.636 H12 C1 #6 H13 5 1 5 0 106.854 108.836 -1.982 0.045 0.516 C1 C2 #7 N1 1 1 34 0 111.916 106.493 5.423 0.731 1.179 C1 C2 #7 H14 1 1 5 0 112.027 110.549 1.478 0.030 0.636 C1 C2 #7 H15 1 1 5 0 109.170 110.549 -1.379 0.027 0.636 N1 C2 #7 H14 34 1 5 0 107.526 106.224 1.302 0.032 0.872 N1 C2 #7 H15 34 1 5 0 107.288 106.224 1.064 0.021 0.872 H14 C2 #7 H15 5 1 5 0 108.756 108.836 -0.080 0.000 0.516 C2 N1 #8 C3 1 34 1 0 123.658 112.251 11.407 2.263 0.862 C2 N1 #8 H1 1 34 36 0 108.162 111.206 -3.044 0.120 0.576 C2 N1 #8 H2 1 34 36 0 104.709 111.206 -6.497 0.557 0.576 C3 N1 #8 H1 1 34 36 0 112.241 111.206 1.035 0.013 0.576 C3 N1 #8 H2 1 34 36 0 108.463 111.206 -2.743 0.097 0.576 H1 N1 #8 H2 36 34 36 0 95.694 107.787 -12.093 2.009 0.578 N1 C3 #9 C4 34 1 1 0 111.722 106.493 5.229 0.681 1.179 N1 C3 #9 H16 34 1 5 0 107.144 106.224 0.920 0.016 0.872 N1 C3 #9 H17 34 1 5 0 107.989 106.224 1.765 0.059 0.872 C4 C3 #9 H16 1 1 5 0 108.994 110.549 -1.555 0.034 0.636 C4 C3 #9 H17 1 1 5 0 112.024 110.549 1.475 0.030 0.636 H16 C3 #9 H17 5 1 5 0 108.813 108.836 -0.023 0.000 0.516 C3 C4 #10 C5 1 1 1 0 117.920 109.608 8.312 1.214 0.851 C3 C4 #10 H18 1 1 5 0 106.329 110.549 -4.220 0.256 0.636 C3 C4 #10 H19 1 1 5 0 109.881 110.549 -0.668 0.006 0.636 C5 C4 #10 H18 1 1 5 0 106.426 110.549 -4.123 0.244 0.636 C5 C4 #10 H19 1 1 5 0 109.813 110.549 -0.736 0.008 0.636 H18 C4 #10 H19 5 1 5 0 105.670 108.836 -3.166 0.116 0.516 C4 C5 #11 N2 1 1 34 0 113.442 106.493 6.949 1.188 1.179 C4 C5 #11 H20 1 1 5 0 111.943 110.549 1.394 0.027 0.636 C4 C5 #11 H21 1 1 5 0 109.122 110.549 -1.427 0.029 0.636 N2 C5 #11 H20 34 1 5 0 107.774 106.224 1.550 0.045 0.872 N2 C5 #11 H21 34 1 5 0 105.913 106.224 -0.311 0.002 0.872 H20 C5 #11 H21 5 1 5 0 108.366 108.836 -0.470 0.003 0.516 C5 N2 #12 H3 1 34 36 0 120.887 111.206 9.681 1.103 0.576 C5 N2 #12 H4 1 34 36 0 115.637 111.206 4.431 0.240 0.576 C5 N2 #12 H5 1 34 36 0 111.058 111.206 -0.148 0.000 0.576 H3 N2 #12 H4 36 34 36 0 105.937 107.787 -1.850 0.044 0.578 H3 N2 #12 H5 36 34 36 0 103.220 107.787 -4.567 0.273 0.578 H4 N2 #12 H5 36 34 36 0 96.808 107.787 -10.979 1.644 0.578 TOTAL ANGLE STRAIN ENERGY = 32.3156 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- P1 S1 #1 C1 25 15 1 0 104.715 -0.017 -0.039 0.000 0.250 C1 S1 #1 P1 1 15 25 0 104.715 -0.017 0.012 0.000 0.250 S1 P1 #2 O1 15 25 32 0 103.348 -4.616 -0.039 0.112 0.250 O1 P1 #2 S1 32 25 15 0 103.348 -4.616 0.024 -0.070 0.250 S1 P1 #2 O2 15 25 32 0 105.448 -2.516 -0.039 0.061 0.250 O2 P1 #2 S1 32 25 15 0 105.448 -2.516 0.022 -0.034 0.250 S1 P1 #2 O3 15 25 32 0 112.625 4.661 -0.039 -0.113 0.250 O3 P1 #2 S1 32 25 15 0 112.625 4.661 -0.023 -0.067 0.250 O1 P1 #2 O2 32 25 32 0 101.853 -21.004 0.024 -0.382 0.300 O2 P1 #2 O1 32 25 32 0 101.853 -21.004 0.022 -0.342 0.300 O1 P1 #2 O3 32 25 32 0 115.704 -7.153 0.024 -0.130 0.300 O3 P1 #2 O1 32 25 32 0 115.704 -7.153 -0.023 0.124 0.300 O2 P1 #2 O3 32 25 32 0 116.352 -6.505 0.022 -0.106 0.300 O3 P1 #2 O2 32 25 32 0 116.352 -6.505 -0.023 0.113 0.300 S1 C1 #6 C2 15 1 1 0 115.808 8.411 0.012 0.054 0.217 C2 C1 #6 S1 1 1 15 0 115.808 8.411 0.032 0.093 0.139 S1 C1 #6 H12 15 1 5 0 107.470 -2.139 0.012 -0.016 0.255 H12 C1 #6 S1 5 1 15 0 107.470 -2.139 0.002 0.000 0.018 S1 C1 #6 H13 15 1 5 0 107.936 -1.673 0.012 -0.013 0.255 H13 C1 #6 S1 5 1 15 0 107.936 -1.673 0.003 0.000 0.018 C2 C1 #6 H12 1 1 5 0 108.735 -1.814 0.032 -0.033 0.227 H12 C1 #6 C2 5 1 1 0 108.735 -1.814 0.002 -0.001 0.070 C2 C1 #6 H13 1 1 5 0 109.667 -0.882 0.032 -0.016 0.227 H13 C1 #6 C2 5 1 1 0 109.667 -0.882 0.003 0.000 0.070 H12 C1 #6 H13 5 1 5 0 106.854 -1.982 0.002 -0.001 0.115 H13 C1 #6 H12 5 1 5 0 106.854 -1.982 0.003 -0.001 0.115 C1 C2 #7 N1 1 1 34 0 111.916 5.423 0.032 0.101 0.236 N1 C2 #7 C1 34 1 1 0 111.916 5.423 -0.005 -0.028 0.436 C1 C2 #7 H14 1 1 5 0 112.027 1.478 0.032 0.027 0.227 H14 C2 #7 C1 5 1 1 0 112.027 1.478 0.002 0.001 0.070 C1 C2 #7 H15 1 1 5 0 109.170 -1.379 0.032 -0.025 0.227 H15 C2 #7 C1 5 1 1 0 109.170 -1.379 0.002 0.000 0.070 N1 C2 #7 H14 34 1 5 0 107.526 1.302 -0.005 -0.005 0.342 H14 C2 #7 N1 5 1 34 0 107.526 1.302 0.002 0.000 -0.003 N1 C2 #7 H15 34 1 5 0 107.288 1.064 -0.005 -0.004 0.342 H15 C2 #7 N1 5 1 34 0 107.288 1.064 0.002 0.000 -0.003 H14 C2 #7 H15 5 1 5 0 108.756 -0.080 0.002 0.000 0.115 H15 C2 #7 H14 5 1 5 0 108.756 -0.080 0.002 0.000 0.115 C2 N1 #8 C3 1 34 1 0 123.658 11.407 -0.005 -0.028 0.202 C3 N1 #8 C2 1 34 1 0 123.658 11.407 -0.023 -0.136 0.202 C2 N1 #8 H1 1 34 36 0 108.162 -3.044 -0.005 0.006 0.160 H1 N1 #8 C2 36 34 1 0 108.162 -3.044 0.034 0.002 -0.009 C2 N1 #8 H2 1 34 36 0 104.709 -6.497 -0.005 0.012 0.160 H2 N1 #8 C2 36 34 1 0 104.709 -6.497 0.033 0.005 -0.009 C3 N1 #8 H1 1 34 36 0 112.241 1.035 -0.023 -0.010 0.160 H1 N1 #8 C3 36 34 1 0 112.241 1.035 0.034 -0.001 -0.009 C3 N1 #8 H2 1 34 36 0 108.463 -2.743 -0.023 0.026 0.160 H2 N1 #8 C3 36 34 1 0 108.463 -2.743 0.033 0.002 -0.009 H1 N1 #8 H2 36 34 36 0 95.694 -12.093 0.034 -0.091 0.087 H2 N1 #8 H1 36 34 36 0 95.694 -12.093 0.033 -0.088 0.087 N1 C3 #9 C4 34 1 1 0 111.722 5.229 -0.023 -0.135 0.436 C4 C3 #9 N1 1 1 34 0 111.722 5.229 0.027 0.083 0.236 N1 C3 #9 H16 34 1 5 0 107.144 0.920 -0.023 -0.019 0.342 H16 C3 #9 N1 5 1 34 0 107.144 0.920 0.002 0.000 -0.003 N1 C3 #9 H17 34 1 5 0 107.989 1.765 -0.023 -0.036 0.342 H17 C3 #9 N1 5 1 34 0 107.989 1.765 0.001 0.000 -0.003 C4 C3 #9 H16 1 1 5 0 108.994 -1.555 0.027 -0.024 0.227 H16 C3 #9 C4 5 1 1 0 108.994 -1.555 0.002 -0.001 0.070 C4 C3 #9 H17 1 1 5 0 112.024 1.475 0.027 0.022 0.227 H17 C3 #9 C4 5 1 1 0 112.024 1.475 0.001 0.000 0.070 H16 C3 #9 H17 5 1 5 0 108.813 -0.023 0.002 0.000 0.115 H17 C3 #9 H16 5 1 5 0 108.813 -0.023 0.001 0.000 0.115 C3 C4 #10 C5 1 1 1 0 117.920 8.312 0.027 0.115 0.206 C5 C4 #10 C3 1 1 1 0 117.920 8.312 0.024 0.104 0.206 C3 C4 #10 H18 1 1 5 0 106.329 -4.220 0.027 -0.064 0.227 H18 C4 #10 C3 5 1 1 0 106.329 -4.220 0.005 -0.004 0.070 C3 C4 #10 H19 1 1 5 0 109.881 -0.668 0.027 -0.010 0.227 H19 C4 #10 C3 5 1 1 0 109.881 -0.668 0.005 -0.001 0.070 C5 C4 #10 H18 1 1 5 0 106.426 -4.123 0.024 -0.057 0.227 H18 C4 #10 C5 5 1 1 0 106.426 -4.123 0.005 -0.004 0.070 C5 C4 #10 H19 1 1 5 0 109.813 -0.736 0.024 -0.010 0.227 H19 C4 #10 C5 5 1 1 0 109.813 -0.736 0.005 -0.001 0.070 H18 C4 #10 H19 5 1 5 0 105.670 -3.166 0.005 -0.005 0.115 H19 C4 #10 H18 5 1 5 0 105.670 -3.166 0.005 -0.004 0.115 C4 C5 #11 N2 1 1 34 0 113.442 6.949 0.024 0.100 0.236 N2 C5 #11 C4 34 1 1 0 113.442 6.949 -0.029 -0.222 0.436 C4 C5 #11 H20 1 1 5 0 111.943 1.394 0.024 0.019 0.227 H20 C5 #11 C4 5 1 1 0 111.943 1.394 0.001 0.000 0.070 C4 C5 #11 H21 1 1 5 0 109.122 -1.427 0.024 -0.020 0.227 H21 C5 #11 C4 5 1 1 0 109.122 -1.427 0.002 0.000 0.070 N2 C5 #11 H20 34 1 5 0 107.774 1.550 -0.029 -0.039 0.342 H20 C5 #11 N2 5 1 34 0 107.774 1.550 0.001 0.000 -0.003 N2 C5 #11 H21 34 1 5 0 105.913 -0.311 -0.029 0.008 0.342 H21 C5 #11 N2 5 1 34 0 105.913 -0.311 0.002 0.000 -0.003 H20 C5 #11 H21 5 1 5 0 108.366 -0.470 0.001 0.000 0.115 H21 C5 #11 H20 5 1 5 0 108.366 -0.470 0.002 0.000 0.115 C5 N2 #12 H3 1 34 36 0 120.887 9.681 -0.029 -0.113 0.160 H3 N2 #12 C5 36 34 1 0 120.887 9.681 -0.006 0.001 -0.009 C5 N2 #12 H4 1 34 36 0 115.637 4.431 -0.029 -0.052 0.160 H4 N2 #12 C5 36 34 1 0 115.637 4.431 0.031 -0.003 -0.009 C5 N2 #12 H5 1 34 36 0 111.058 -0.148 -0.029 0.002 0.160 H5 N2 #12 C5 36 34 1 0 111.058 -0.148 0.033 0.000 -0.009 H3 N2 #12 H4 36 34 36 0 105.937 -1.850 -0.006 0.002 0.087 H4 N2 #12 H3 36 34 36 0 105.937 -1.850 0.031 -0.012 0.087 H3 N2 #12 H5 36 34 36 0 103.220 -4.567 -0.006 0.006 0.087 H5 N2 #12 H3 36 34 36 0 103.220 -4.567 0.033 -0.033 0.087 H4 N2 #12 H5 36 34 36 0 96.808 -10.979 0.031 -0.074 0.087 H5 N2 #12 H4 36 34 36 0 96.808 -10.979 0.033 -0.080 0.087 TOTAL STRETCH-BEND STRAIN ENERGY = -1.5615 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #6 C2 #7 N1 15 1 1 34 0 59.527 0.000 0.000 0.000 0.300 S1 C1 #6 C2 #7 H14 15 1 1 5 0 -61.332 0.350 1.142 -0.644 0.367 S1 C1 #6 C2 #7 H15 15 1 1 5 0 178.146 0.000 1.142 -0.644 0.367 P1 S1 #1 C1 #6 C2 25 15 1 1 0 -54.987 0.007 0.000 0.000 0.400 P1 S1 #1 C1 #6 H12 25 15 1 5 0 -176.737 0.003 0.000 0.000 0.400 P1 S1 #1 C1 #6 H13 25 15 1 5 0 68.344 0.019 0.000 0.000 0.400 O1 P1 #2 S1 #1 C1 32 25 15 1 0 76.918 0.066 0.000 0.000 0.358 O2 P1 #2 S1 #1 C1 32 25 15 1 0 -29.617 0.183 0.000 0.000 0.358 O3 P1 #2 S1 #1 C1 32 25 15 1 0 -157.504 0.110 0.000 0.000 0.358 C1 C2 #7 N1 #8 C3 1 1 34 1 0 157.135 0.079 0.000 0.000 0.250 C1 C2 #7 N1 #8 H1 1 1 34 36 0 22.948 0.127 0.000 0.000 0.187 C1 C2 #7 N1 #8 H2 1 1 34 36 0 -78.243 0.040 0.000 0.000 0.187 C2 N1 #8 C3 #9 C4 1 34 1 1 0 -156.361 0.084 0.000 0.000 0.250 C2 N1 #8 C3 #9 H16 1 34 1 5 0 -37.050 0.079 0.000 0.000 0.247 C2 N1 #8 C3 #9 H17 1 34 1 5 0 80.013 0.062 0.000 0.000 0.247 N1 C2 #7 C1 #6 H12 34 1 1 5 0 -179.400 0.000 0.692 -0.530 0.278 N1 C2 #7 C1 #6 H13 34 1 1 5 0 -62.892 0.085 0.692 -0.530 0.278 N1 C3 #9 C4 #10 C5 34 1 1 1 0 -72.878 0.148 -0.647 0.550 0.590 N1 C3 #9 C4 #10 H18 34 1 1 5 0 167.865 0.011 0.692 -0.530 0.278 N1 C3 #9 C4 #10 H19 34 1 1 5 0 53.959 0.210 0.692 -0.530 0.278 C3 N1 #8 C2 #7 H14 1 34 1 5 0 -79.430 0.059 0.000 0.000 0.247 C3 N1 #8 C2 #7 H15 1 34 1 5 0 37.405 0.077 0.000 0.000 0.247 C3 C4 #10 C5 #11 N2 1 1 1 34 0 74.642 0.185 -0.647 0.550 0.590 C3 C4 #10 C5 #11 H20 1 1 1 5 0 -47.594 0.218 0.639 -0.630 0.264 C3 C4 #10 C5 #11 H21 1 1 1 5 0 -167.542 0.005 0.639 -0.630 0.264 C4 C3 #9 N1 #8 H1 1 1 34 36 0 -23.762 0.124 0.000 0.000 0.187 C4 C3 #9 N1 #8 H2 1 1 34 36 0 80.689 0.050 0.000 0.000 0.187 C4 C5 #11 N2 #12 H3 1 1 34 36 0 153.717 0.075 0.000 0.000 0.187 C4 C5 #11 N2 #12 H4 1 1 34 36 0 23.779 0.123 0.000 0.000 0.187 C4 C5 #11 N2 #12 H5 1 1 34 36 0 -85.228 0.070 0.000 0.000 0.187 C5 C4 #10 C3 #9 H16 1 1 1 5 0 168.912 0.004 0.639 -0.630 0.264 C5 C4 #10 C3 #9 H17 1 1 1 5 0 48.438 0.202 0.639 -0.630 0.264 N2 C5 #11 C4 #10 H18 34 1 1 5 0 -166.153 0.015 0.692 -0.530 0.278 N2 C5 #11 C4 #10 H19 34 1 1 5 0 -52.228 0.238 0.692 -0.530 0.278 H1 N1 #8 C2 #7 H14 36 34 1 5 0 146.382 0.154 0.000 0.000 0.259 H1 N1 #8 C2 #7 H15 36 34 1 5 0 -96.782 0.175 0.000 0.000 0.259 H1 N1 #8 C3 #9 H16 36 34 1 5 0 95.549 0.167 0.000 0.000 0.259 H1 N1 #8 C3 #9 H17 36 34 1 5 0 -147.387 0.147 0.000 0.000 0.259 H2 N1 #8 C2 #7 H14 36 34 1 5 0 45.191 0.037 0.000 0.000 0.259 H2 N1 #8 C2 #7 H15 36 34 1 5 0 162.027 0.053 0.000 0.000 0.259 H2 N1 #8 C3 #9 H16 36 34 1 5 0 -160.000 0.065 0.000 0.000 0.259 H2 N1 #8 C3 #9 H17 36 34 1 5 0 -42.936 0.048 0.000 0.000 0.259 H3 N2 #12 C5 #11 H20 36 34 1 5 0 -81.761 0.075 0.000 0.000 0.259 H3 N2 #12 C5 #11 H21 36 34 1 5 0 34.054 0.102 0.000 0.000 0.259 H4 N2 #12 C5 #11 H20 36 34 1 5 0 148.300 0.141 0.000 0.000 0.259 H4 N2 #12 C5 #11 H21 36 34 1 5 0 -95.885 0.169 0.000 0.000 0.259 H5 N2 #12 C5 #11 H20 36 34 1 5 0 39.294 0.069 0.000 0.000 0.259 H5 N2 #12 C5 #11 H21 36 34 1 5 0 155.109 0.095 0.000 0.000 0.259 H12 C1 #6 C2 #7 H14 5 1 1 5 0 59.741 -0.821 0.284 -1.386 0.314 H12 C1 #6 C2 #7 H15 5 1 1 5 0 -60.781 -0.844 0.284 -1.386 0.314 H13 C1 #6 C2 #7 H14 5 1 1 5 0 176.250 -0.003 0.284 -1.386 0.314 H13 C1 #6 C2 #7 H15 5 1 1 5 0 55.728 -0.721 0.284 -1.386 0.314 H16 C3 #9 C4 #10 H18 5 1 1 5 0 49.655 -0.549 0.284 -1.386 0.314 H16 C3 #9 C4 #10 H19 5 1 1 5 0 -64.251 -0.917 0.284 -1.386 0.314 H17 C3 #9 C4 #10 H18 5 1 1 5 0 -70.818 -1.023 0.284 -1.386 0.314 H17 C3 #9 C4 #10 H19 5 1 1 5 0 175.276 -0.004 0.284 -1.386 0.314 H18 C4 #10 C5 #11 H20 5 1 1 5 0 71.612 -1.033 0.284 -1.386 0.314 H18 C4 #10 C5 #11 H21 5 1 1 5 0 -48.337 -0.509 0.284 -1.386 0.314 H19 C4 #10 C5 #11 H20 5 1 1 5 0 -174.464 -0.006 0.284 -1.386 0.314 H19 C4 #10 C5 #11 H21 5 1 1 5 0 65.588 -0.942 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -2.7644 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -395.321 48.163 89.715 -41.552 -440.719 -2.764 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #6 O1 #3 3.532 -0.050 0.170 -0.221 -16.525 3.795 0.069 C1 #6 O2 #4 3.069 0.339 0.887 -0.548 -18.979 3.795 0.069 C1 #6 O3 #5 4.368 -0.044 0.011 -0.055 -13.397 3.795 0.069 C2 #7 P1 #2 3.440 -0.020 0.518 -0.538 48.383 3.842 0.131 C2 #7 O1 #3 3.240 0.094 0.480 -0.386 -52.462 3.795 0.069 C2 #7 O2 #4 3.275 0.063 0.423 -0.360 -51.913 3.795 0.069 N1 #8 S1 #1 3.252 1.133 2.421 -1.288 32.660 4.162 0.130 N1 #8 P1 #2 2.862 2.115 3.864 -1.750 -139.269 3.816 0.136 N1 #8 O1 #3 2.426 5.820 8.271 -2.451 125.579 3.767 0.072 N1 #8 O2 #4 2.423 5.880 8.348 -2.468 125.717 3.767 0.072 N1 #8 O3 #5 4.322 -0.046 0.012 -0.058 71.101 3.767 0.072 C3 #9 S1 #1 4.700 -0.091 0.028 -0.119 -16.807 4.180 0.128 C3 #9 P1 #2 4.036 -0.120 0.069 -0.190 55.108 3.842 0.131 C3 #9 O1 #3 3.309 0.038 0.375 -0.337 -51.389 3.795 0.069 C3 #9 O2 #4 3.391 -0.008 0.280 -0.287 -50.155 3.795 0.069 C3 #9 C1 #6 3.855 -0.067 0.089 -0.156 7.378 3.938 0.068 C4 #10 P1 #2 4.232 -0.102 0.037 -0.139 0.000 3.842 0.131 C4 #10 O1 #3 3.662 -0.066 0.109 -0.174 0.000 3.795 0.069 C4 #10 O2 #4 3.300 0.044 0.387 -0.343 0.000 3.795 0.069 C4 #10 C2 #7 3.850 -0.067 0.090 -0.157 0.000 3.938 0.068 C5 #11 P1 #2 4.018 -0.122 0.074 -0.195 55.353 3.842 0.131 C5 #11 O1 #3 3.278 0.060 0.418 -0.358 -51.860 3.795 0.069 C5 #11 O2 #4 3.416 -0.018 0.256 -0.274 -49.800 3.795 0.069 C5 #11 N1 #8 3.221 0.243 0.739 -0.495 -34.696 3.914 0.070 N2 #12 S1 #1 4.767 -0.085 0.022 -0.107 28.108 4.162 0.130 N2 #12 P1 #2 2.877 1.975 3.667 -1.693 -130.458 3.816 0.136 N2 #12 O1 #3 2.428 5.768 8.203 -2.435 118.117 3.767 0.072 N2 #12 O2 #4 2.505 4.313 6.314 -2.001 114.576 3.767 0.072 N2 #12 O3 #5 3.437 -0.035 0.227 -0.262 83.937 3.767 0.072 N2 #12 N1 #8 3.197 0.258 0.774 -0.516 79.034 3.890 0.072 N2 #12 C3 #9 3.264 0.182 0.637 -0.455 -32.246 3.914 0.070 H1 #13 P1 #2 2.361 1.161 2.072 -0.911 83.532 3.174 0.067 H1 #13 O1 #3 2.465 -0.019 0.022 -0.040 -61.397 2.494 0.019 H1 #13 O2 #4 1.479 3.033 4.100 -1.067 -101.021 2.494 0.019 H1 #13 C1 #6 2.464 0.495 0.913 -0.418 10.252 3.276 0.033 H1 #13 C4 #10 2.514 0.375 0.743 -0.367 0.000 3.276 0.033 H1 #13 C5 #11 3.169 -0.032 0.050 -0.082 23.350 3.276 0.033 H1 #13 N2 #12 2.853 0.012 0.175 -0.162 -43.903 3.252 0.035 H2 #14 S1 #1 2.947 -0.027 0.015 -0.042 -23.831 2.793 0.030 H2 #14 P1 #2 2.276 1.812 2.963 -1.152 86.586 3.174 0.067 H2 #14 O1 #3 1.437 3.787 5.063 -1.276 -103.847 2.494 0.019 H2 #14 O2 #4 2.379 -0.017 0.034 -0.051 -63.562 2.494 0.019 H2 #14 C1 #6 2.806 0.040 0.221 -0.181 9.025 3.276 0.033 H2 #14 C4 #10 2.856 0.018 0.180 -0.162 0.000 3.276 0.033 H2 #14 C5 #11 3.081 -0.027 0.072 -0.099 24.006 3.276 0.033 H2 #14 N2 #12 2.783 0.043 0.234 -0.191 -44.987 3.252 0.035 H3 #15 P1 #2 3.293 -0.064 0.042 -0.106 60.256 3.174 0.067 H3 #15 C4 #10 3.412 -0.031 0.020 -0.051 0.000 3.276 0.033 H4 #16 P1 #2 2.355 1.204 2.132 -0.928 83.767 3.174 0.067 H4 #16 O1 #3 2.469 -0.019 0.021 -0.040 -61.307 2.494 0.019 H4 #16 O2 #4 1.580 1.745 2.449 -0.704 -94.744 2.494 0.019 H4 #16 N1 #8 2.917 -0.006 0.134 -0.141 -45.636 3.252 0.035 H4 #16 C3 #9 3.282 -0.033 0.032 -0.065 22.559 3.276 0.033 H4 #16 C4 #10 2.603 0.221 0.515 -0.294 0.000 3.276 0.033 H4 #16 H1 #13 2.253 0.021 0.134 -0.114 29.203 2.614 0.022 H4 #16 H2 #14 2.694 -0.021 0.015 -0.035 24.505 2.614 0.022 H5 #17 P1 #2 2.286 1.727 2.848 -1.122 86.235 3.174 0.067 H5 #17 O1 #3 1.460 3.354 4.510 -1.156 -102.279 2.494 0.019 H5 #17 O2 #4 2.462 -0.019 0.022 -0.041 -61.464 2.494 0.019 H5 #17 N1 #8 2.872 0.006 0.161 -0.155 -46.326 3.252 0.035 H5 #17 C3 #9 3.221 -0.033 0.041 -0.074 22.982 3.276 0.033 H5 #17 C4 #10 2.948 -0.008 0.123 -0.132 0.000 3.276 0.033 H5 #17 H1 #13 2.724 -0.020 0.013 -0.033 24.237 2.614 0.022 H5 #17 H2 #14 2.150 0.076 0.229 -0.153 30.559 2.614 0.022 H12 #18 N1 #8 3.428 -0.028 0.049 -0.077 0.000 3.563 0.030 H13 #19 P1 #2 3.279 -0.054 0.115 -0.169 0.000 3.449 0.061 H13 #19 O2 #4 2.814 0.085 0.307 -0.221 0.000 3.368 0.034 H13 #19 N1 #8 2.774 0.273 0.574 -0.301 0.000 3.563 0.030 H13 #19 H1 #13 2.376 0.032 0.153 -0.121 0.000 2.792 0.021 H14 #20 S1 #1 3.103 0.329 0.741 -0.412 0.000 3.929 0.044 H14 #20 P1 #2 3.830 -0.045 0.015 -0.061 0.000 3.449 0.061 H14 #20 O1 #3 3.305 -0.034 0.044 -0.078 0.000 3.368 0.034 H14 #20 C3 #9 2.987 0.082 0.270 -0.189 0.000 3.599 0.028 H14 #20 H1 #13 2.903 -0.020 0.013 -0.033 0.000 2.792 0.021 H14 #20 H2 #14 2.222 0.137 0.323 -0.186 0.000 2.792 0.021 H14 #20 H12 #18 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H14 #20 H13 #19 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022 H15 #21 S1 #1 3.790 -0.042 0.070 -0.113 0.000 3.929 0.044 H15 #21 C3 #9 2.711 0.412 0.764 -0.352 0.000 3.599 0.028 H15 #21 H1 #13 2.628 -0.017 0.045 -0.063 0.000 2.792 0.021 H15 #21 H2 #14 2.911 -0.020 0.012 -0.032 0.000 2.792 0.021 H15 #21 H12 #18 2.483 0.053 0.191 -0.138 0.000 2.970 0.022 H15 #21 H13 #19 2.465 0.063 0.207 -0.145 0.000 2.970 0.022 H16 #22 C2 #7 2.701 0.433 0.793 -0.360 0.000 3.599 0.028 H16 #22 C5 #11 3.530 -0.028 0.036 -0.064 0.000 3.599 0.028 H16 #22 H1 #13 2.649 -0.019 0.041 -0.060 0.000 2.792 0.021 H16 #22 H2 #14 2.926 -0.020 0.012 -0.031 0.000 2.792 0.021 H16 #22 H15 #21 2.369 0.134 0.321 -0.187 0.000 2.970 0.022 H17 #23 O1 #3 3.384 -0.034 0.032 -0.067 0.000 3.368 0.034 H17 #23 C2 #7 2.995 0.076 0.262 -0.185 0.000 3.599 0.028 H17 #23 C5 #11 2.851 0.197 0.451 -0.254 0.000 3.599 0.028 H17 #23 N2 #12 3.589 -0.030 0.027 -0.057 0.000 3.563 0.030 H17 #23 H1 #13 2.933 -0.019 0.011 -0.031 0.000 2.792 0.021 H17 #23 H2 #14 2.259 0.103 0.270 -0.167 0.000 2.792 0.021 H17 #23 H14 #20 2.997 -0.021 0.019 -0.041 0.000 2.970 0.022 H18 #24 N1 #8 3.377 -0.026 0.058 -0.084 0.000 3.563 0.030 H18 #24 N2 #12 3.385 -0.026 0.057 -0.083 0.000 3.563 0.030 H18 #24 H16 #22 2.368 0.135 0.323 -0.187 0.000 2.970 0.022 H18 #24 H17 #23 2.553 0.023 0.139 -0.115 0.000 2.970 0.022 H19 #25 O2 #4 2.905 0.032 0.213 -0.180 0.000 3.368 0.034 H19 #25 N1 #8 2.691 0.422 0.789 -0.366 0.000 3.563 0.030 H19 #25 N2 #12 2.704 0.395 0.750 -0.355 0.000 3.563 0.030 H19 #25 H1 #13 2.324 0.057 0.197 -0.139 0.000 2.792 0.021 H19 #25 H4 #16 2.409 0.019 0.130 -0.110 0.000 2.792 0.021 H19 #25 H16 #22 2.517 0.037 0.163 -0.127 0.000 2.970 0.022 H19 #25 H17 #23 3.091 -0.020 0.013 -0.033 0.000 2.970 0.022 H20 #26 O1 #3 3.339 -0.034 0.038 -0.073 0.000 3.368 0.034 H20 #26 N1 #8 3.537 -0.030 0.033 -0.062 0.000 3.563 0.030 H20 #26 C3 #9 2.844 0.205 0.464 -0.259 0.000 3.599 0.028 H20 #26 H3 #15 2.632 -0.018 0.045 -0.062 0.000 2.792 0.021 H20 #26 H4 #16 2.953 -0.019 0.010 -0.029 0.000 2.792 0.021 H20 #26 H5 #17 2.272 0.092 0.253 -0.161 0.000 2.792 0.021 H20 #26 H17 #23 2.630 0.002 0.098 -0.095 0.000 2.970 0.022 H20 #26 H18 #24 2.556 0.022 0.136 -0.114 0.000 2.970 0.022 H20 #26 H19 #25 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H21 #27 C3 #9 3.529 -0.028 0.036 -0.064 0.000 3.599 0.028 H21 #27 H3 #15 2.351 0.043 0.172 -0.129 0.000 2.792 0.021 H21 #27 H4 #16 2.666 -0.019 0.038 -0.057 0.000 2.792 0.021 H21 #27 H5 #17 2.920 -0.020 0.012 -0.031 0.000 2.792 0.021 H21 #27 H18 #24 2.362 0.142 0.333 -0.191 0.000 2.970 0.022 H21 #27 H19 #25 2.525 0.034 0.158 -0.124 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,2'-BIS(METHOXYMETHYLENE)-2,2'-SULFONYLDIACETONITRILE 981051415 New Structure Name/Conformational Index: FUXZED ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 O1 #2 O2S O2 #3 O2S O3 #4 OC=C O4 #5 OC=C N1 #6 NSP N2 #7 NSP C1 #8 C=C C2 #9 C=C C3 #10 C=C C4 #11 C=C C5 #12 CSP C6 #13 CR C7 #14 CSP C8 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 6 O4 #5 6 N1 #6 42 N2 #7 42 C1 #8 2 C2 #9 2 C3 #10 2 C4 #11 2 C5 #12 4 C6 #13 1 C7 #14 4 C8 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 N2 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.334 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.357 O4 #5 -0.357 N1 #6 -0.557 N2 #7 -0.557 C1 #8 0.048 C2 #9 -0.073 C3 #10 0.048 C4 #11 -0.073 C5 #12 0.492 C6 #13 0.280 C7 #14 0.492 C8 #15 0.280 H1 #16 0.150 H2 #17 0.150 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -11.21301 Bond Stretching 0.22936 Angle Bending 6.86306 Out-of-Plane Bending 0.00332 Stretch-Bend 0.26263 Bond Torsion Rotatable Bonds 6.65968 Ring Bonds 0.00000 Total Torsion 6.65968 Nonbonded vdW Repulsion 36.11100 vdW Attraction -21.08685 Net vdW 15.02415 Electrostatic -40.25522 RMS gradient = 3.36E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.455 1.450 0.005 0.016 10.748 S1 #1 O2 #3 18 32 0 1.455 1.450 0.005 0.016 10.748 S1 #1 C1 #8 18 2 0 1.738 1.728 0.010 0.026 3.789 S1 #1 C3 #10 18 2 0 1.738 1.728 0.010 0.027 3.789 O3 #4 C2 #9 6 2 0 1.372 1.373 -0.001 0.001 5.520 O3 #4 C6 #13 6 1 0 1.427 1.418 0.009 0.032 5.047 O4 #5 C4 #11 6 2 0 1.372 1.373 -0.001 0.000 5.520 O4 #5 C8 #15 6 1 0 1.427 1.418 0.009 0.031 5.047 N1 #6 C5 #12 42 4 0 1.160 1.160 0.000 0.000 16.582 N2 #7 C7 #14 42 4 0 1.160 1.160 0.000 0.000 16.582 C1 #8 C2 #9 2 2 0 1.340 1.333 0.007 0.033 9.505 C1 #8 C5 #12 2 4 1 1.413 1.415 -0.002 0.001 5.657 C2 #9 H1 #16 2 5 0 1.085 1.083 0.002 0.002 5.170 C3 #10 C4 #11 2 2 0 1.340 1.333 0.007 0.033 9.505 C3 #10 C7 #14 2 4 1 1.413 1.415 -0.002 0.001 5.657 C4 #11 H2 #17 2 5 0 1.085 1.083 0.002 0.002 5.170 C6 #13 H3 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #13 H4 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #13 H5 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #15 H6 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #15 H7 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #15 H8 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 0.2294 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 118.069 120.924 -2.855 0.286 1.569 O1 S1 #1 C1 32 18 2 0 107.818 108.979 -1.161 0.042 1.422 O1 S1 #1 C3 32 18 2 0 109.483 108.979 0.504 0.008 1.422 O2 S1 #1 C1 32 18 2 0 109.486 108.979 0.507 0.008 1.422 O2 S1 #1 C3 32 18 2 0 107.811 108.979 -1.168 0.043 1.422 C1 S1 #1 C3 2 18 2 0 103.157 101.492 1.665 0.075 1.254 C2 O3 #4 C6 2 6 1 0 112.689 103.614 9.075 1.635 0.967 C4 O4 #5 C8 2 6 1 0 112.688 103.614 9.074 1.635 0.967 S1 C1 #8 C2 18 2 2 0 119.356 114.561 4.795 0.509 1.044 S1 C1 #8 C5 18 2 4 1 116.839 119.537 -2.698 0.154 0.947 C2 C1 #8 C5 2 2 4 1 123.804 121.053 2.751 0.147 0.902 O3 C2 #9 C1 6 2 2 0 122.773 121.267 1.506 0.055 1.117 O3 C2 #9 H1 6 2 5 0 114.034 108.757 5.277 0.346 0.589 C1 C2 #9 H1 2 2 5 0 123.184 121.004 2.180 0.055 0.535 S1 C3 #10 C4 18 2 2 0 119.355 114.561 4.794 0.508 1.044 S1 C3 #10 C7 18 2 4 1 116.839 119.537 -2.698 0.154 0.947 C4 C3 #10 C7 2 2 4 1 123.805 121.053 2.752 0.147 0.902 O4 C4 #11 C3 6 2 2 0 122.774 121.267 1.507 0.055 1.117 O4 C4 #11 H2 6 2 5 0 114.033 108.757 5.276 0.346 0.589 C3 C4 #11 H2 2 2 5 0 123.184 121.004 2.180 0.055 0.535 N1 C5 #12 C1 42 4 2 1 176.774 180.000 -3.226 0.108 0.474 O3 C6 #13 H3 6 1 5 0 108.073 108.577 -0.504 0.004 0.781 O3 C6 #13 H4 6 1 5 0 110.753 108.577 2.176 0.080 0.781 O3 C6 #13 H5 6 1 5 0 110.655 108.577 2.078 0.073 0.781 H3 C6 #13 H4 5 1 5 0 108.425 108.836 -0.411 0.002 0.516 H3 C6 #13 H5 5 1 5 0 108.364 108.836 -0.472 0.003 0.516 H4 C6 #13 H5 5 1 5 0 110.478 108.836 1.642 0.030 0.516 N2 C7 #14 C3 42 4 2 1 176.774 180.000 -3.226 0.108 0.474 O4 C8 #15 H6 6 1 5 0 108.074 108.577 -0.503 0.004 0.781 O4 C8 #15 H7 6 1 5 0 110.759 108.577 2.182 0.080 0.781 O4 C8 #15 H8 6 1 5 0 110.657 108.577 2.080 0.073 0.781 H6 C8 #15 H7 5 1 5 0 108.425 108.836 -0.411 0.002 0.516 H6 C8 #15 H8 5 1 5 0 108.360 108.836 -0.476 0.003 0.516 H7 C8 #15 H8 5 1 5 0 110.474 108.836 1.638 0.030 0.516 TOTAL ANGLE STRAIN ENERGY = 6.8631 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 118.069 -2.855 0.005 -0.013 0.404 O2 S1 #1 O1 32 18 32 0 118.069 -2.855 0.005 -0.013 0.404 O1 S1 #1 C1 32 18 2 0 107.818 -1.161 0.005 -0.004 0.300 C1 S1 #1 O1 2 18 32 0 107.818 -1.161 0.010 -0.009 0.300 O1 S1 #1 C3 32 18 2 0 109.483 0.504 0.005 0.002 0.300 C3 S1 #1 O1 2 18 32 0 109.483 0.504 0.010 0.004 0.300 O2 S1 #1 C1 32 18 2 0 109.486 0.507 0.005 0.002 0.300 C1 S1 #1 O2 2 18 32 0 109.486 0.507 0.010 0.004 0.300 O2 S1 #1 C3 32 18 2 0 107.811 -1.168 0.005 -0.004 0.300 C3 S1 #1 O2 2 18 32 0 107.811 -1.168 0.010 -0.009 0.300 C1 S1 #1 C3 2 18 2 0 103.157 1.665 0.010 0.012 0.300 C3 S1 #1 C1 2 18 2 0 103.157 1.665 0.010 0.013 0.300 C2 O3 #4 C6 2 6 1 0 112.689 9.075 -0.001 -0.010 0.375 C6 O3 #4 C2 1 6 2 0 112.689 9.075 0.009 0.034 0.157 C4 O4 #5 C8 2 6 1 0 112.688 9.074 -0.001 -0.009 0.375 C8 O4 #5 C4 1 6 2 0 112.688 9.074 0.009 0.034 0.157 S1 C1 #8 C2 18 2 2 0 119.356 4.795 0.010 0.059 0.500 C2 C1 #8 S1 2 2 18 0 119.356 4.795 0.007 0.025 0.300 S1 C1 #8 C5 18 2 4 1 116.839 -2.698 0.010 -0.033 0.500 C5 C1 #8 S1 4 2 18 1 116.839 -2.698 -0.002 0.004 0.300 C2 C1 #8 C5 2 2 4 2 123.804 2.751 0.007 0.015 0.300 C5 C1 #8 C2 4 2 2 2 123.804 2.751 -0.002 -0.004 0.300 O3 C2 #9 C1 6 2 2 0 122.773 1.506 -0.001 -0.003 0.576 C1 C2 #9 O3 2 2 6 0 122.773 1.506 0.007 0.003 0.118 O3 C2 #9 H1 6 2 5 0 114.034 5.277 -0.001 -0.008 0.502 H1 C2 #9 O3 5 2 6 0 114.034 5.277 0.002 0.006 0.213 C1 C2 #9 H1 2 2 5 0 123.184 2.180 0.007 0.008 0.207 H1 C2 #9 C1 5 2 2 0 123.184 2.180 0.002 0.002 0.157 S1 C3 #10 C4 18 2 2 0 119.355 4.794 0.010 0.060 0.500 C4 C3 #10 S1 2 2 18 0 119.355 4.794 0.007 0.025 0.300 S1 C3 #10 C7 18 2 4 1 116.839 -2.698 0.010 -0.034 0.500 C7 C3 #10 S1 4 2 18 1 116.839 -2.698 -0.002 0.004 0.300 C4 C3 #10 C7 2 2 4 2 123.805 2.752 0.007 0.014 0.300 C7 C3 #10 C4 4 2 2 2 123.805 2.752 -0.002 -0.004 0.300 O4 C4 #11 C3 6 2 2 0 122.774 1.507 -0.001 -0.002 0.576 C3 C4 #11 O4 2 2 6 0 122.774 1.507 0.007 0.003 0.118 O4 C4 #11 H2 6 2 5 0 114.033 5.276 -0.001 -0.007 0.502 H2 C4 #11 O4 5 2 6 0 114.033 5.276 0.002 0.006 0.213 C3 C4 #11 H2 2 2 5 0 123.184 2.180 0.007 0.008 0.207 H2 C4 #11 C3 5 2 2 0 123.184 2.180 0.002 0.002 0.157 O3 C6 #13 H3 6 1 5 0 108.073 -0.504 0.009 -0.005 0.436 H3 C6 #13 O3 5 1 6 0 108.073 -0.504 0.001 0.000 0.013 O3 C6 #13 H4 6 1 5 0 110.753 2.176 0.009 0.023 0.436 H4 C6 #13 O3 5 1 6 0 110.753 2.176 0.002 0.000 0.013 O3 C6 #13 H5 6 1 5 0 110.655 2.078 0.009 0.022 0.436 H5 C6 #13 O3 5 1 6 0 110.655 2.078 0.002 0.000 0.013 H3 C6 #13 H4 5 1 5 0 108.425 -0.411 0.001 0.000 0.115 H4 C6 #13 H3 5 1 5 0 108.425 -0.411 0.002 0.000 0.115 H3 C6 #13 H5 5 1 5 0 108.364 -0.472 0.001 0.000 0.115 H5 C6 #13 H3 5 1 5 0 108.364 -0.472 0.002 0.000 0.115 H4 C6 #13 H5 5 1 5 0 110.478 1.642 0.002 0.001 0.115 H5 C6 #13 H4 5 1 5 0 110.478 1.642 0.002 0.001 0.115 O4 C8 #15 H6 6 1 5 0 108.074 -0.503 0.009 -0.005 0.436 H6 C8 #15 O4 5 1 6 0 108.074 -0.503 0.001 0.000 0.013 O4 C8 #15 H7 6 1 5 0 110.759 2.182 0.009 0.022 0.436 H7 C8 #15 O4 5 1 6 0 110.759 2.182 0.002 0.000 0.013 O4 C8 #15 H8 6 1 5 0 110.657 2.080 0.009 0.021 0.436 H8 C8 #15 O4 5 1 6 0 110.657 2.080 0.002 0.000 0.013 H6 C8 #15 H7 5 1 5 0 108.425 -0.411 0.001 0.000 0.115 H7 C8 #15 H6 5 1 5 0 108.425 -0.411 0.002 0.000 0.115 H6 C8 #15 H8 5 1 5 0 108.360 -0.476 0.001 0.000 0.115 H8 C8 #15 H6 5 1 5 0 108.360 -0.476 0.002 0.000 0.115 H7 C8 #15 H8 5 1 5 0 110.474 1.638 0.002 0.001 0.115 H8 C8 #15 H7 5 1 5 0 110.474 1.638 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2626 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 C5 #12 18 2 2 4 -0.235 0.000 0.020 S1 C1 C5 C2 #9 18 2 4 2 0.229 0.000 0.020 C2 C1 C5 S1 #1 2 2 4 18 -0.246 0.000 0.020 O3 C2 C1 H1 #16 6 2 2 5 0.972 0.001 0.027 O3 C2 H1 C1 #8 6 2 5 2 -0.895 0.000 0.027 C1 C2 H1 O3 #4 2 2 5 6 0.977 0.001 0.027 S1 C3 C4 C7 #14 18 2 2 4 -0.233 0.000 0.020 S1 C3 C7 C4 #11 18 2 4 2 0.228 0.000 0.020 C4 C3 C7 S1 #1 2 2 4 18 -0.245 0.000 0.020 O4 C4 C3 H2 #17 6 2 2 5 0.965 0.001 0.027 O4 C4 H2 C3 #10 6 2 5 2 -0.889 0.000 0.027 C3 C4 H2 O4 #5 2 2 5 6 0.970 0.001 0.027 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0033 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #8 C2 #9 O3 18 2 2 6 0 -179.907 0.000 0.000 12.000 0.000 S1 C1 #8 C2 #9 H1 18 2 2 5 0 -1.069 0.004 0.000 12.000 0.000 S1 C3 #10 C4 #11 O4 18 2 2 6 0 -179.909 0.000 0.000 12.000 0.000 S1 C3 #10 C4 #11 H2 18 2 2 5 0 -1.063 0.004 0.000 12.000 0.000 O1 S1 #1 C1 #8 C2 32 18 2 2 0 126.588 0.000 0.000 0.000 0.000 O1 S1 #1 C1 #8 C5 32 18 2 4 2 -53.675 0.000 0.000 0.000 0.000 O1 S1 #1 C3 #10 C4 32 18 2 2 0 -3.052 0.000 0.000 0.000 0.000 O1 S1 #1 C3 #10 C7 32 18 2 4 2 176.687 0.000 0.000 0.000 0.000 O2 S1 #1 C1 #8 C2 32 18 2 2 0 -3.055 0.000 0.000 0.000 0.000 O2 S1 #1 C1 #8 C5 32 18 2 4 2 176.683 0.000 0.000 0.000 0.000 O2 S1 #1 C3 #10 C4 32 18 2 2 0 126.585 0.000 0.000 0.000 0.000 O2 S1 #1 C3 #10 C7 32 18 2 4 2 -53.677 0.000 0.000 0.000 0.000 O3 C2 #9 C1 #8 C5 6 2 2 4 0 0.375 0.001 0.000 12.000 0.000 O4 C4 #11 C3 #10 C7 6 2 2 4 0 0.372 0.001 0.000 12.000 0.000 C1 S1 #1 C3 #10 C4 2 18 2 2 0 -117.635 0.000 0.000 0.000 0.000 C1 S1 #1 C3 #10 C7 2 18 2 4 2 62.103 0.000 0.000 0.000 0.000 C1 C2 #9 O3 #4 C6 2 2 6 1 0 -161.387 0.120 -1.953 3.953 -1.055 C2 O3 #4 C6 #13 H3 2 6 1 5 0 177.030 0.002 0.000 0.000 0.306 C2 O3 #4 C6 #13 H4 2 6 1 5 0 58.397 0.001 0.000 0.000 0.306 C2 O3 #4 C6 #13 H5 2 6 1 5 0 -64.468 0.004 0.000 0.000 0.306 C2 C1 #8 S1 #1 C3 2 2 18 2 0 -117.632 0.000 0.000 0.000 0.000 C3 S1 #1 C1 #8 C5 2 18 2 4 2 62.105 0.000 0.000 0.000 0.000 C3 C4 #11 O4 #5 C8 2 2 6 1 0 -161.384 0.120 -1.953 3.953 -1.055 C4 O4 #5 C8 #15 H6 2 6 1 5 0 177.032 0.002 0.000 0.000 0.306 C4 O4 #5 C8 #15 H7 2 6 1 5 0 58.396 0.001 0.000 0.000 0.306 C4 O4 #5 C8 #15 H8 2 6 1 5 0 -64.469 0.004 0.000 0.000 0.306 C5 C1 #8 C2 #9 H1 4 2 2 5 0 179.214 0.002 0.000 12.000 0.000 C6 O3 #4 C2 #9 H1 1 6 2 5 0 19.677 3.196 1.951 3.936 1.130 C7 C3 #10 C4 #11 H2 4 2 2 5 0 179.218 0.002 0.000 12.000 0.000 C8 O4 #5 C4 #11 H2 1 6 2 5 0 19.673 3.196 1.951 3.936 1.130 TOTAL TORSION STRAIN ENERGY = 6.6597 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -18.571 15.024 36.111 -21.087 -40.255 6.660 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 S1 #1 3.966 -0.125 0.079 -0.204 -29.507 3.807 0.133 O4 #5 S1 #1 3.966 -0.125 0.079 -0.204 -29.507 3.807 0.133 N1 #6 S1 #1 3.676 -0.102 0.337 -0.439 -49.673 3.945 0.138 N1 #6 O1 #2 3.802 -0.072 0.064 -0.136 31.215 3.767 0.072 N1 #6 O3 #4 3.682 -0.071 0.087 -0.158 17.681 3.742 0.071 N2 #7 S1 #1 3.676 -0.102 0.337 -0.439 -49.673 3.945 0.138 N2 #7 O2 #3 3.802 -0.072 0.064 -0.136 31.216 3.767 0.072 N2 #7 O4 #5 3.682 -0.071 0.087 -0.158 17.680 3.742 0.071 C1 #8 N2 #7 3.873 -0.062 0.121 -0.183 -2.263 4.055 0.068 C2 #9 O1 #2 3.644 -0.040 0.180 -0.220 3.213 3.955 0.064 C2 #9 O2 #3 2.888 1.405 2.388 -0.983 4.039 3.955 0.064 C2 #9 N1 #6 3.516 0.050 0.394 -0.344 2.852 4.055 0.068 C2 #9 N2 #7 4.194 -0.065 0.044 -0.109 3.195 4.055 0.068 C3 #10 N1 #6 3.873 -0.062 0.121 -0.183 -2.263 4.055 0.068 C3 #10 C2 #9 3.721 0.003 0.299 -0.295 -0.232 4.193 0.068 C4 #11 O1 #2 2.888 1.405 2.388 -0.984 4.039 3.955 0.064 C4 #11 O2 #3 3.643 -0.039 0.180 -0.220 3.213 3.955 0.064 C4 #11 N1 #6 4.194 -0.065 0.044 -0.109 3.195 4.055 0.068 C4 #11 N2 #7 3.516 0.050 0.394 -0.344 2.852 4.055 0.068 C4 #11 C1 #8 3.721 0.003 0.299 -0.295 -0.232 4.193 0.068 C5 #12 O1 #2 3.066 0.582 1.234 -0.652 -25.570 3.930 0.065 C5 #12 O2 #3 3.887 -0.065 0.075 -0.140 -20.234 3.930 0.065 C5 #12 O3 #4 2.869 1.305 2.246 -0.941 -14.977 3.909 0.064 C5 #12 N2 #7 4.427 -0.054 0.020 -0.074 -20.334 4.032 0.068 C5 #12 C3 #10 3.184 0.838 1.620 -0.783 1.819 4.174 0.068 C5 #12 C4 #11 3.810 -0.034 0.212 -0.245 -3.103 4.174 0.068 C6 #13 C1 #8 3.582 0.020 0.329 -0.308 0.922 4.075 0.067 C6 #13 C5 #12 4.243 -0.062 0.037 -0.099 10.658 4.053 0.067 C7 #14 O1 #2 3.887 -0.065 0.075 -0.140 -20.234 3.930 0.065 C7 #14 O2 #3 3.065 0.582 1.234 -0.652 -25.570 3.930 0.065 C7 #14 O4 #5 2.869 1.305 2.246 -0.941 -14.977 3.909 0.064 C7 #14 N1 #6 4.427 -0.054 0.020 -0.074 -20.334 4.032 0.068 C7 #14 C1 #8 3.184 0.838 1.620 -0.783 1.819 4.174 0.068 C7 #14 C2 #9 3.810 -0.034 0.212 -0.245 -3.103 4.174 0.068 C7 #14 C5 #12 3.729 -0.014 0.260 -0.274 21.279 4.154 0.068 C8 #15 C3 #10 3.581 0.021 0.329 -0.308 0.922 4.075 0.067 C8 #15 C7 #14 4.243 -0.062 0.037 -0.099 10.658 4.053 0.067 H1 #16 S1 #1 2.851 0.461 0.992 -0.531 17.177 3.643 0.054 H1 #16 O2 #3 2.500 0.612 1.086 -0.474 -12.696 3.368 0.034 H1 #16 C3 #10 4.006 -0.022 0.012 -0.034 0.590 3.793 0.025 H1 #16 C5 #12 3.426 -0.011 0.081 -0.093 5.289 3.763 0.025 H1 #16 C6 #13 2.418 1.513 2.241 -0.728 4.238 3.599 0.028 H1 #16 C7 #14 3.995 -0.022 0.012 -0.034 6.060 3.763 0.025 H2 #17 S1 #1 2.851 0.461 0.992 -0.531 17.177 3.643 0.054 H2 #17 O1 #2 2.500 0.612 1.086 -0.474 -12.696 3.368 0.034 H2 #17 C1 #8 4.006 -0.022 0.012 -0.034 0.590 3.793 0.025 H2 #17 C5 #12 3.995 -0.022 0.012 -0.034 6.060 3.763 0.025 H2 #17 C7 #14 3.426 -0.011 0.081 -0.093 5.289 3.763 0.025 H2 #17 C8 #15 2.418 1.513 2.241 -0.728 4.238 3.599 0.028 H3 #18 C2 #9 3.253 0.029 0.162 -0.133 0.000 3.793 0.025 H4 #19 C1 #8 3.777 -0.025 0.026 -0.051 0.000 3.793 0.025 H4 #19 C2 #9 2.606 1.060 1.614 -0.554 0.000 3.793 0.025 H4 #19 H1 #16 2.536 0.029 0.150 -0.121 0.000 2.970 0.022 H5 #20 C1 #8 3.979 -0.023 0.013 -0.036 0.000 3.793 0.025 H5 #20 C2 #9 2.650 0.887 1.384 -0.498 0.000 3.793 0.025 H5 #20 H1 #16 2.369 0.135 0.322 -0.187 0.000 2.970 0.022 H6 #21 C4 #11 3.253 0.029 0.162 -0.133 0.000 3.793 0.025 H7 #22 C3 #10 3.777 -0.025 0.026 -0.051 0.000 3.793 0.025 H7 #22 C4 #11 2.606 1.060 1.613 -0.554 0.000 3.793 0.025 H7 #22 H2 #17 2.536 0.029 0.150 -0.121 0.000 2.970 0.022 H8 #23 C3 #10 3.979 -0.023 0.013 -0.036 0.000 3.793 0.025 H8 #23 C4 #11 2.650 0.887 1.384 -0.497 0.000 3.793 0.025 H8 #23 H2 #17 2.369 0.135 0.322 -0.187 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,8-BIS(DIMETHYLAMINO)NAPHTHALENE 2,4-DINITROIMIDAZOLATE 981051415 New Structure Name/Conformational Index: GADHEY RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=C N2 #2 NR+ C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CR C12 #14 CR C13 #15 CR C14 #16 CR H1 #17 HNR+ H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC H17 #33 HC H18 #34 HC H19 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 N2 #2 34 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 1 C12 #14 1 C13 #15 1 C14 #16 1 H1 #17 36 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 H17 #33 5 H18 #34 5 H19 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 1.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 H19 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.838 N2 #2 -0.820 C1 #3 0.100 C2 #4 -0.150 C3 #5 -0.150 C4 #6 -0.150 C5 #7 0.000 C6 #8 0.000 C7 #9 0.364 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 C11 #13 0.369 C12 #14 0.369 C13 #15 0.503 C14 #16 0.503 H1 #17 0.450 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 H19 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 43.51387 Bond Stretching 7.49918 Angle Bending 5.29229 Out-of-Plane Bending -0.90439 Stretch-Bend -0.20747 Bond Torsion Rotatable Bonds 14.32374 Ring Bonds 0.00000 Total Torsion 14.32374 Nonbonded vdW Repulsion 94.49165 vdW Attraction -47.43723 Net vdW 47.05442 Electrostatic -29.54390 RMS gradient = 2.54E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #3 40 37 0 1.445 1.398 0.047 0.878 6.168 N1 #1 C11 #13 40 1 0 1.485 1.446 0.039 0.499 4.922 N1 #1 C12 #14 40 1 0 1.485 1.446 0.039 0.498 4.922 N2 #2 C7 #9 34 37 0 1.484 1.450 0.034 0.336 4.347 N2 #2 C13 #15 34 1 0 1.487 1.480 0.007 0.014 3.844 N2 #2 C14 #16 34 1 0 1.487 1.480 0.007 0.014 3.844 N2 #2 H1 #17 34 36 0 1.046 1.028 0.018 0.134 6.163 C1 #3 C2 #4 37 37 0 1.407 1.374 0.033 0.413 5.573 C1 #3 C6 #8 37 37 0 1.439 1.374 0.065 1.474 5.573 C2 #4 C3 #5 37 37 0 1.389 1.374 0.015 0.092 5.573 C2 #4 H2 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C3 #5 C4 #6 37 37 0 1.390 1.374 0.016 0.105 5.573 C3 #5 H3 #19 37 5 0 1.088 1.084 0.004 0.007 5.306 C4 #6 C5 #7 37 37 0 1.401 1.374 0.027 0.284 5.573 C4 #6 H4 #20 37 5 0 1.090 1.084 0.006 0.013 5.306 C5 #7 C6 #8 37 37 0 1.420 1.374 0.046 0.766 5.573 C5 #7 C10 #12 37 37 0 1.404 1.374 0.030 0.350 5.573 C6 #8 C7 #9 37 37 0 1.429 1.374 0.055 1.082 5.573 C7 #9 C8 #10 37 37 0 1.402 1.374 0.028 0.292 5.573 C8 #10 C9 #11 37 37 0 1.388 1.374 0.014 0.074 5.573 C8 #10 H5 #21 37 5 0 1.086 1.084 0.002 0.002 5.306 C9 #11 C10 #12 37 37 0 1.392 1.374 0.018 0.127 5.573 C9 #11 H6 #22 37 5 0 1.089 1.084 0.005 0.008 5.306 C10 #12 H7 #23 37 5 0 1.091 1.084 0.007 0.018 5.306 C11 #13 H8 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #13 H9 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #13 H10 #26 1 5 0 1.096 1.093 0.003 0.002 4.766 C12 #14 H11 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #14 H12 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #14 H13 #29 1 5 0 1.096 1.093 0.003 0.002 4.766 C13 #15 H14 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #15 H15 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #15 H16 #32 1 5 0 1.094 1.093 0.001 0.000 4.766 C14 #16 H17 #33 1 5 0 1.094 1.093 0.001 0.001 4.766 C14 #16 H18 #34 1 5 0 1.094 1.093 0.001 0.000 4.766 C14 #16 H19 #35 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 7.4992 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C11 37 40 1 0 109.836 107.349 2.487 0.111 0.835 C1 N1 #1 C12 37 40 1 0 109.837 107.349 2.488 0.111 0.835 C11 N1 #1 C12 1 40 1 0 111.422 113.703 -2.281 0.123 1.064 C7 N2 #2 C13 37 34 1 0 112.431 109.045 3.386 0.280 1.141 C7 N2 #2 C14 37 34 1 0 112.432 109.045 3.387 0.280 1.141 C7 N2 #2 H1 37 34 36 0 102.325 108.668 -6.343 0.660 0.717 C13 N2 #2 C14 1 34 1 0 115.968 112.251 3.717 0.254 0.862 C13 N2 #2 H1 1 34 36 0 106.148 111.206 -5.058 0.334 0.576 C14 N2 #2 H1 1 34 36 0 106.148 111.206 -5.058 0.334 0.576 N1 C1 #3 C2 40 37 37 0 120.942 121.633 -0.691 0.011 1.045 N1 C1 #3 C6 40 37 37 0 119.140 121.633 -2.493 0.145 1.045 C2 C1 #3 C6 37 37 37 0 119.918 119.977 -0.059 0.000 0.669 C1 C2 #4 C3 37 37 37 0 120.766 119.977 0.789 0.009 0.669 C1 C2 #4 H2 37 37 5 0 121.216 120.571 0.645 0.005 0.563 C3 C2 #4 H2 37 37 5 0 118.019 120.571 -2.552 0.082 0.563 C2 C3 #5 C4 37 37 37 0 119.932 119.977 -0.045 0.000 0.669 C2 C3 #5 H3 37 37 5 0 120.124 120.571 -0.447 0.002 0.563 C4 C3 #5 H3 37 37 5 0 119.944 120.571 -0.627 0.005 0.563 C3 C4 #6 C5 37 37 37 0 121.075 119.977 1.098 0.018 0.669 C3 C4 #6 H4 37 37 5 0 118.316 120.571 -2.255 0.064 0.563 C5 C4 #6 H4 37 37 5 0 120.609 120.571 0.038 0.000 0.563 C4 C5 #7 C6 37 37 37 0 120.317 119.977 0.340 0.002 0.669 C4 C5 #7 C10 37 37 37 0 119.184 119.977 -0.793 0.009 0.669 C6 C5 #7 C10 37 37 37 0 120.499 119.977 0.522 0.004 0.669 C1 C6 #8 C5 37 37 37 0 117.992 119.977 -1.985 0.059 0.669 C1 C6 #8 C7 37 37 37 0 125.382 119.977 5.405 0.412 0.669 C5 C6 #8 C7 37 37 37 0 116.626 119.977 -3.351 0.169 0.669 N2 C7 #9 C6 34 37 37 0 119.290 116.423 2.867 0.182 1.030 N2 C7 #9 C8 34 37 37 0 118.670 116.423 2.247 0.112 1.030 C6 C7 #9 C8 37 37 37 0 122.040 119.977 2.063 0.062 0.669 C7 C8 #10 C9 37 37 37 0 119.808 119.977 -0.169 0.000 0.669 C7 C8 #10 H5 37 37 5 0 121.649 120.571 1.078 0.014 0.563 C9 C8 #10 H5 37 37 5 0 118.543 120.571 -2.028 0.051 0.563 C8 C9 #11 C10 37 37 37 0 119.670 119.977 -0.307 0.001 0.669 C8 C9 #11 H6 37 37 5 0 120.517 120.571 -0.054 0.000 0.563 C10 C9 #11 H6 37 37 5 0 119.813 120.571 -0.758 0.007 0.563 C5 C10 #12 C9 37 37 37 0 121.357 119.977 1.380 0.028 0.669 C5 C10 #12 H7 37 37 5 0 120.264 120.571 -0.307 0.001 0.563 C9 C10 #12 H7 37 37 5 0 118.379 120.571 -2.192 0.060 0.563 N1 C11 #13 H8 40 1 5 0 108.941 109.870 -0.929 0.014 0.719 N1 C11 #13 H9 40 1 5 0 110.613 109.870 0.743 0.009 0.719 N1 C11 #13 H10 40 1 5 0 112.696 109.870 2.826 0.123 0.719 H8 C11 #13 H9 5 1 5 0 107.210 108.836 -1.626 0.030 0.516 H8 C11 #13 H10 5 1 5 0 107.923 108.836 -0.913 0.009 0.516 H9 C11 #13 H10 5 1 5 0 109.271 108.836 0.435 0.002 0.516 N1 C12 #14 H11 40 1 5 0 110.622 109.870 0.752 0.009 0.719 N1 C12 #14 H12 40 1 5 0 108.944 109.870 -0.926 0.014 0.719 N1 C12 #14 H13 40 1 5 0 112.696 109.870 2.826 0.123 0.719 H11 C12 #14 H12 5 1 5 0 107.209 108.836 -1.627 0.030 0.516 H11 C12 #14 H13 5 1 5 0 109.271 108.836 0.435 0.002 0.516 H12 C12 #14 H13 5 1 5 0 107.913 108.836 -0.923 0.010 0.516 N2 C13 #15 H14 34 1 5 0 107.713 106.224 1.489 0.042 0.872 N2 C13 #15 H15 34 1 5 0 108.918 106.224 2.694 0.136 0.872 N2 C13 #15 H16 34 1 5 0 109.482 106.224 3.258 0.198 0.872 H14 C13 #15 H15 5 1 5 0 109.465 108.836 0.629 0.004 0.516 H14 C13 #15 H16 5 1 5 0 110.041 108.836 1.205 0.016 0.516 H15 C13 #15 H16 5 1 5 0 111.148 108.836 2.312 0.059 0.516 N2 C14 #16 H17 34 1 5 0 108.916 106.224 2.692 0.136 0.872 N2 C14 #16 H18 34 1 5 0 107.711 106.224 1.487 0.042 0.872 N2 C14 #16 H19 34 1 5 0 109.481 106.224 3.257 0.198 0.872 H17 C14 #16 H18 5 1 5 0 109.467 108.836 0.631 0.004 0.516 H17 C14 #16 H19 5 1 5 0 111.150 108.836 2.314 0.060 0.516 H18 C14 #16 H19 5 1 5 0 110.041 108.836 1.205 0.016 0.516 TOTAL ANGLE STRAIN ENERGY = 5.2923 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C11 37 40 1 0 109.836 2.487 0.047 0.172 0.590 C11 N1 #1 C1 1 40 37 0 109.836 2.487 0.039 0.037 0.153 C1 N1 #1 C12 37 40 1 0 109.837 2.488 0.047 0.172 0.590 C12 N1 #1 C1 1 40 37 0 109.837 2.488 0.039 0.037 0.153 C11 N1 #1 C12 1 40 1 0 111.422 -2.281 0.039 -0.067 0.300 C12 N1 #1 C11 1 40 1 0 111.422 -2.281 0.039 -0.067 0.300 C7 N2 #2 C13 37 34 1 0 112.431 3.386 0.034 0.087 0.300 C13 N2 #2 C7 1 34 37 0 112.431 3.386 0.007 0.018 0.300 C7 N2 #2 C14 37 34 1 0 112.432 3.387 0.034 0.087 0.300 C14 N2 #2 C7 1 34 37 0 112.432 3.387 0.007 0.018 0.300 C7 N2 #2 H1 37 34 36 0 102.325 -6.343 0.034 -0.162 0.300 H1 N2 #2 C7 36 34 37 0 102.325 -6.343 0.018 -0.028 0.100 C13 N2 #2 C14 1 34 1 0 115.968 3.717 0.007 0.013 0.202 C14 N2 #2 C13 1 34 1 0 115.968 3.717 0.007 0.013 0.202 C13 N2 #2 H1 1 34 36 0 106.148 -5.058 0.007 -0.014 0.160 H1 N2 #2 C13 36 34 1 0 106.148 -5.058 0.018 0.002 -0.009 C14 N2 #2 H1 1 34 36 0 106.148 -5.058 0.007 -0.014 0.160 H1 N2 #2 C14 36 34 1 0 106.148 -5.058 0.018 0.002 -0.009 N1 C1 #3 C2 40 37 37 0 120.942 -0.691 0.047 -0.073 0.901 C2 C1 #3 N1 37 37 40 0 120.942 -0.691 0.033 -0.025 0.429 N1 C1 #3 C6 40 37 37 0 119.140 -2.493 0.047 -0.263 0.901 C6 C1 #3 N1 37 37 40 0 119.140 -2.493 0.065 -0.174 0.429 C2 C1 #3 C6 37 37 37 0 119.918 -0.059 0.033 0.002 -0.411 C6 C1 #3 C2 37 37 37 0 119.918 -0.059 0.065 0.004 -0.411 C1 C2 #4 C3 37 37 37 0 120.766 0.789 0.033 -0.027 -0.411 C3 C2 #4 C1 37 37 37 0 120.766 0.789 0.015 -0.013 -0.411 C1 C2 #4 H2 37 37 5 0 121.216 0.645 0.033 0.013 0.250 H2 C2 #4 C1 5 37 37 0 121.216 0.645 0.003 0.001 0.279 C3 C2 #4 H2 37 37 5 0 118.019 -2.552 0.015 -0.025 0.250 H2 C2 #4 C3 5 37 37 0 118.019 -2.552 0.003 -0.006 0.279 C2 C3 #5 C4 37 37 37 0 119.932 -0.045 0.015 0.001 -0.411 C4 C3 #5 C2 37 37 37 0 119.932 -0.045 0.016 0.001 -0.411 C2 C3 #5 H3 37 37 5 0 120.124 -0.447 0.015 -0.004 0.250 H3 C3 #5 C2 5 37 37 0 120.124 -0.447 0.004 -0.001 0.279 C4 C3 #5 H3 37 37 5 0 119.944 -0.627 0.016 -0.006 0.250 H3 C3 #5 C4 5 37 37 0 119.944 -0.627 0.004 -0.002 0.279 C3 C4 #6 C5 37 37 37 0 121.075 1.098 0.016 -0.019 -0.411 C5 C4 #6 C3 37 37 37 0 121.075 1.098 0.027 -0.031 -0.411 C3 C4 #6 H4 37 37 5 0 118.316 -2.255 0.016 -0.023 0.250 H4 C4 #6 C3 5 37 37 0 118.316 -2.255 0.006 -0.009 0.279 C5 C4 #6 H4 37 37 5 0 120.609 0.038 0.027 0.001 0.250 H4 C4 #6 C5 5 37 37 0 120.609 0.038 0.006 0.000 0.279 C4 C5 #7 C6 37 37 37 0 120.317 0.340 0.027 -0.010 -0.411 C6 C5 #7 C4 37 37 37 0 120.317 0.340 0.046 -0.016 -0.411 C4 C5 #7 C10 37 37 37 0 119.184 -0.793 0.027 0.022 -0.411 C10 C5 #7 C4 37 37 37 0 119.184 -0.793 0.030 0.025 -0.411 C6 C5 #7 C10 37 37 37 0 120.499 0.522 0.046 -0.025 -0.411 C10 C5 #7 C6 37 37 37 0 120.499 0.522 0.030 -0.016 -0.411 C1 C6 #8 C5 37 37 37 0 117.992 -1.985 0.065 0.132 -0.411 C5 C6 #8 C1 37 37 37 0 117.992 -1.985 0.046 0.094 -0.411 C1 C6 #8 C7 37 37 37 0 125.382 5.405 0.065 -0.360 -0.411 C7 C6 #8 C1 37 37 37 0 125.382 5.405 0.055 -0.306 -0.411 C5 C6 #8 C7 37 37 37 0 116.626 -3.351 0.046 0.158 -0.411 C7 C6 #8 C5 37 37 37 0 116.626 -3.351 0.055 0.190 -0.411 N2 C7 #9 C6 34 37 37 0 119.290 2.867 0.034 0.073 0.300 C6 C7 #9 N2 37 37 34 0 119.290 2.867 0.055 0.118 0.300 N2 C7 #9 C8 34 37 37 0 118.670 2.247 0.034 0.057 0.300 C8 C7 #9 N2 37 37 34 0 118.670 2.247 0.028 0.047 0.300 C6 C7 #9 C8 37 37 37 0 122.040 2.063 0.055 -0.117 -0.411 C8 C7 #9 C6 37 37 37 0 122.040 2.063 0.028 -0.059 -0.411 C7 C8 #10 C9 37 37 37 0 119.808 -0.169 0.028 0.005 -0.411 C9 C8 #10 C7 37 37 37 0 119.808 -0.169 0.014 0.002 -0.411 C7 C8 #10 H5 37 37 5 0 121.649 1.078 0.028 0.019 0.250 H5 C8 #10 C7 5 37 37 0 121.649 1.078 0.002 0.002 0.279 C9 C8 #10 H5 37 37 5 0 118.543 -2.028 0.014 -0.018 0.250 H5 C8 #10 C9 5 37 37 0 118.543 -2.028 0.002 -0.003 0.279 C8 C9 #11 C10 37 37 37 0 119.670 -0.307 0.014 0.004 -0.411 C10 C9 #11 C8 37 37 37 0 119.670 -0.307 0.018 0.006 -0.411 C8 C9 #11 H6 37 37 5 0 120.517 -0.054 0.014 0.000 0.250 H6 C9 #11 C8 5 37 37 0 120.517 -0.054 0.005 0.000 0.279 C10 C9 #11 H6 37 37 5 0 119.813 -0.758 0.018 -0.009 0.250 H6 C9 #11 C10 5 37 37 0 119.813 -0.758 0.005 -0.002 0.279 C5 C10 #12 C9 37 37 37 0 121.357 1.380 0.030 -0.043 -0.411 C9 C10 #12 C5 37 37 37 0 121.357 1.380 0.018 -0.026 -0.411 C5 C10 #12 H7 37 37 5 0 120.264 -0.307 0.030 -0.006 0.250 H7 C10 #12 C5 5 37 37 0 120.264 -0.307 0.007 -0.001 0.279 C9 C10 #12 H7 37 37 5 0 118.379 -2.192 0.018 -0.025 0.250 H7 C10 #12 C9 5 37 37 0 118.379 -2.192 0.007 -0.011 0.279 N1 C11 #13 H8 40 1 5 0 108.941 -0.929 0.039 -0.031 0.335 H8 C11 #13 N1 5 1 40 0 108.941 -0.929 0.002 0.000 0.023 N1 C11 #13 H9 40 1 5 0 110.613 0.743 0.039 0.024 0.335 H9 C11 #13 N1 5 1 40 0 110.613 0.743 0.003 0.000 0.023 N1 C11 #13 H10 40 1 5 0 112.696 2.826 0.039 0.093 0.335 H10 C11 #13 N1 5 1 40 0 112.696 2.826 0.003 0.000 0.023 H8 C11 #13 H9 5 1 5 0 107.210 -1.626 0.002 -0.001 0.115 H9 C11 #13 H8 5 1 5 0 107.210 -1.626 0.003 -0.001 0.115 H8 C11 #13 H10 5 1 5 0 107.923 -0.913 0.002 -0.001 0.115 H10 C11 #13 H8 5 1 5 0 107.923 -0.913 0.003 -0.001 0.115 H9 C11 #13 H10 5 1 5 0 109.271 0.435 0.003 0.000 0.115 H10 C11 #13 H9 5 1 5 0 109.271 0.435 0.003 0.000 0.115 N1 C12 #14 H11 40 1 5 0 110.622 0.752 0.039 0.025 0.335 H11 C12 #14 N1 5 1 40 0 110.622 0.752 0.003 0.000 0.023 N1 C12 #14 H12 40 1 5 0 108.944 -0.926 0.039 -0.030 0.335 H12 C12 #14 N1 5 1 40 0 108.944 -0.926 0.002 0.000 0.023 N1 C12 #14 H13 40 1 5 0 112.696 2.826 0.039 0.093 0.335 H13 C12 #14 N1 5 1 40 0 112.696 2.826 0.003 0.000 0.023 H11 C12 #14 H12 5 1 5 0 107.209 -1.627 0.003 -0.001 0.115 H12 C12 #14 H11 5 1 5 0 107.209 -1.627 0.002 -0.001 0.115 H11 C12 #14 H13 5 1 5 0 109.271 0.435 0.003 0.000 0.115 H13 C12 #14 H11 5 1 5 0 109.271 0.435 0.003 0.000 0.115 H12 C12 #14 H13 5 1 5 0 107.913 -0.923 0.002 -0.001 0.115 H13 C12 #14 H12 5 1 5 0 107.913 -0.923 0.003 -0.001 0.115 N2 C13 #15 H14 34 1 5 0 107.713 1.489 0.007 0.009 0.342 H14 C13 #15 N2 5 1 34 0 107.713 1.489 0.001 0.000 -0.003 N2 C13 #15 H15 34 1 5 0 108.918 2.694 0.007 0.016 0.342 H15 C13 #15 N2 5 1 34 0 108.918 2.694 0.001 0.000 -0.003 N2 C13 #15 H16 34 1 5 0 109.482 3.258 0.007 0.020 0.342 H16 C13 #15 N2 5 1 34 0 109.482 3.258 0.001 0.000 -0.003 H14 C13 #15 H15 5 1 5 0 109.465 0.629 0.001 0.000 0.115 H15 C13 #15 H14 5 1 5 0 109.465 0.629 0.001 0.000 0.115 H14 C13 #15 H16 5 1 5 0 110.041 1.205 0.001 0.000 0.115 H16 C13 #15 H14 5 1 5 0 110.041 1.205 0.001 0.000 0.115 H15 C13 #15 H16 5 1 5 0 111.148 2.312 0.001 0.001 0.115 H16 C13 #15 H15 5 1 5 0 111.148 2.312 0.001 0.000 0.115 N2 C14 #16 H17 34 1 5 0 108.916 2.692 0.007 0.016 0.342 H17 C14 #16 N2 5 1 34 0 108.916 2.692 0.001 0.000 -0.003 N2 C14 #16 H18 34 1 5 0 107.711 1.487 0.007 0.009 0.342 H18 C14 #16 N2 5 1 34 0 107.711 1.487 0.001 0.000 -0.003 N2 C14 #16 H19 34 1 5 0 109.481 3.257 0.007 0.020 0.342 H19 C14 #16 N2 5 1 34 0 109.481 3.257 0.001 0.000 -0.003 H17 C14 #16 H18 5 1 5 0 109.467 0.631 0.001 0.000 0.115 H18 C14 #16 H17 5 1 5 0 109.467 0.631 0.001 0.000 0.115 H17 C14 #16 H19 5 1 5 0 111.150 2.314 0.001 0.001 0.115 H19 C14 #16 H17 5 1 5 0 111.150 2.314 0.001 0.000 0.115 H18 C14 #16 H19 5 1 5 0 110.041 1.205 0.001 0.000 0.115 H19 C14 #16 H18 5 1 5 0 110.041 1.205 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2075 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C11 C12 #14 37 40 1 1 -52.182 -0.298 -0.005 C1 N1 C12 C11 #13 37 40 1 1 52.182 -0.298 -0.005 C11 N1 C12 C1 #3 1 40 1 37 -52.962 -0.307 -0.005 N1 C1 C2 C6 #8 40 37 37 37 0.000 0.000 0.046 N1 C1 C6 C2 #4 40 37 37 37 0.000 0.000 0.046 C2 C1 C6 N1 #1 37 37 37 40 0.000 0.000 0.046 C1 C2 C3 H2 #18 37 37 37 5 0.000 0.000 0.015 C1 C2 H2 C3 #5 37 37 5 37 0.000 0.000 0.015 C3 C2 H2 C1 #3 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H3 #19 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #6 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #4 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H4 #20 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #7 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #5 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 C10 #12 37 37 37 37 0.000 0.000 0.035 C4 C5 C10 C6 #8 37 37 37 37 0.000 0.000 0.035 C6 C5 C10 C4 #6 37 37 37 37 0.000 0.000 0.035 C1 C6 C5 C7 #9 37 37 37 37 0.000 0.000 0.035 C1 C6 C7 C5 #7 37 37 37 37 0.000 0.000 0.035 C5 C6 C7 C1 #3 37 37 37 37 0.000 0.000 0.035 N2 C7 C6 C8 #10 34 37 37 37 0.000 0.000 0.035 N2 C7 C8 C6 #8 34 37 37 37 0.000 0.000 0.035 C6 C7 C8 N2 #2 37 37 37 34 0.000 0.000 0.035 C7 C8 C9 H5 #21 37 37 37 5 0.000 0.000 0.015 C7 C8 H5 C9 #11 37 37 5 37 0.000 0.000 0.015 C9 C8 H5 C7 #9 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H6 #22 37 37 37 5 0.000 0.000 0.015 C8 C9 H6 C10 #12 37 37 5 37 0.000 0.000 0.015 C10 C9 H6 C8 #10 37 37 5 37 0.000 0.000 0.015 C5 C10 C9 H7 #23 37 37 37 5 0.000 0.000 0.015 C5 C10 H7 C9 #11 37 37 5 37 0.000 0.000 0.015 C9 C10 H7 C5 #7 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9044 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #3 C2 #4 C3 40 37 37 37 0 179.999 0.000 0.000 7.000 0.000 N1 C1 #3 C2 #4 H2 40 37 37 5 0 0.006 0.000 0.000 7.000 0.000 N1 C1 #3 C6 #8 C5 40 37 37 37 0 179.996 0.000 0.000 7.000 0.000 N1 C1 #3 C6 #8 C7 40 37 37 37 0 0.007 0.000 0.000 7.000 0.000 N2 C7 #9 C6 #8 C1 34 37 37 37 0 -0.009 0.000 0.000 7.000 0.000 N2 C7 #9 C6 #8 C5 34 37 37 37 0 -179.998 0.000 0.000 7.000 0.000 N2 C7 #9 C8 #10 C9 34 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 N2 C7 #9 C8 #10 H5 34 37 37 5 0 0.003 0.000 0.000 7.000 0.000 C1 N1 #1 C11 #13 H8 37 40 1 5 0 -172.308 0.013 0.000 0.000 0.329 C1 N1 #1 C11 #13 H9 37 40 1 5 0 -54.707 0.006 0.000 0.000 0.329 C1 N1 #1 C11 #13 H10 37 40 1 5 0 67.944 0.014 0.000 0.000 0.329 C1 N1 #1 C12 #14 H11 37 40 1 5 0 54.706 0.006 0.000 0.000 0.329 C1 N1 #1 C12 #14 H12 37 40 1 5 0 172.311 0.013 0.000 0.000 0.329 C1 N1 #1 C12 #14 H13 37 40 1 5 0 -67.951 0.014 0.000 0.000 0.329 C1 C2 #4 C3 #5 C4 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 H3 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 C4 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 C10 37 37 37 37 0 -179.996 0.000 0.000 7.000 0.000 C1 C6 #8 C7 #9 C8 37 37 37 37 0 179.998 0.000 0.000 7.000 0.000 C2 C1 #3 N1 #1 C11 37 37 40 1 0 -61.442 3.346 0.000 4.336 0.370 C2 C1 #3 N1 #1 C12 37 37 40 1 0 61.439 3.345 0.000 4.336 0.370 C2 C1 #3 C6 #8 C5 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C2 C1 #3 C6 #8 C7 37 37 37 37 0 -179.993 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H4 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #3 C6 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 C10 37 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 H2 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 C7 37 37 37 37 0 179.996 0.000 0.000 7.000 0.000 C4 C5 #7 C10 #12 C9 37 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C4 C5 #7 C10 #12 H7 37 37 37 5 0 0.000 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 H3 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 C8 37 37 37 37 0 0.009 0.000 0.000 7.000 0.000 C5 C10 #12 C9 #11 C8 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C5 C10 #12 C9 #11 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C6 C1 #3 N1 #1 C11 37 37 40 1 0 118.558 3.715 0.000 4.336 0.370 C6 C1 #3 N1 #1 C12 37 37 40 1 0 -118.561 3.714 0.000 4.336 0.370 C6 C1 #3 C2 #4 H2 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C6 C5 #7 C4 #6 H4 37 37 37 5 0 179.993 0.000 0.000 7.000 0.000 C6 C5 #7 C10 #12 C9 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C6 C5 #7 C10 #12 H7 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C6 C7 #9 N2 #2 C13 37 37 34 1 0 113.469 0.000 0.000 0.000 0.000 C6 C7 #9 N2 #2 C14 37 37 34 1 0 -113.460 0.000 0.000 0.000 0.000 C6 C7 #9 N2 #2 H1 37 37 34 36 0 0.005 0.000 0.000 0.000 0.000 C6 C7 #9 C8 #10 C9 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 H5 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C7 N2 #2 C13 #15 H14 37 34 1 5 0 -169.453 0.019 0.000 0.000 0.250 C7 N2 #2 C13 #15 H15 37 34 1 5 0 -50.816 0.014 0.000 0.000 0.250 C7 N2 #2 C13 #15 H16 37 34 1 5 0 70.905 0.020 0.000 0.000 0.250 C7 N2 #2 C14 #16 H17 37 34 1 5 0 50.817 0.014 0.000 0.000 0.250 C7 N2 #2 C14 #16 H18 37 34 1 5 0 169.454 0.019 0.000 0.000 0.250 C7 N2 #2 C14 #16 H19 37 34 1 5 0 -70.905 0.020 0.000 0.000 0.250 C7 C6 #8 C5 #7 C10 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H6 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C8 C7 #9 N2 #2 C13 37 37 34 1 0 -66.538 0.000 0.000 0.000 0.000 C8 C7 #9 N2 #2 C14 37 37 34 1 0 66.533 0.000 0.000 0.000 0.000 C8 C7 #9 N2 #2 H1 37 37 34 36 0 179.998 0.000 0.000 0.000 0.000 C8 C9 #11 C10 #12 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C10 C5 #7 C4 #6 H4 37 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 C10 C9 #11 C8 #10 H5 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C11 N1 #1 C12 #14 H11 1 40 1 5 0 176.647 0.002 0.000 0.000 0.250 C11 N1 #1 C12 #14 H12 1 40 1 5 0 -65.748 0.006 0.000 0.000 0.250 C11 N1 #1 C12 #14 H13 1 40 1 5 0 53.990 0.006 0.000 0.000 0.250 C12 N1 #1 C11 #13 H8 1 40 1 5 0 65.751 0.006 0.000 0.000 0.250 C12 N1 #1 C11 #13 H9 1 40 1 5 0 -176.649 0.002 0.000 0.000 0.250 C12 N1 #1 C11 #13 H10 1 40 1 5 0 -53.998 0.006 0.000 0.000 0.250 C13 N2 #2 C14 #16 H17 1 34 1 5 0 -177.866 0.001 0.000 0.000 0.247 C13 N2 #2 C14 #16 H18 1 34 1 5 0 -59.229 0.000 0.000 0.000 0.247 C13 N2 #2 C14 #16 H19 1 34 1 5 0 60.412 0.000 0.000 0.000 0.247 C14 N2 #2 C13 #15 H14 1 34 1 5 0 59.229 0.000 0.000 0.000 0.247 C14 N2 #2 C13 #15 H15 1 34 1 5 0 177.867 0.001 0.000 0.000 0.247 C14 N2 #2 C13 #15 H16 1 34 1 5 0 -60.413 0.000 0.000 0.000 0.247 H1 N2 #2 C13 #15 H14 36 34 1 5 0 -58.356 0.000 0.000 0.000 0.259 H1 N2 #2 C13 #15 H15 36 34 1 5 0 60.281 0.000 0.000 0.000 0.259 H1 N2 #2 C13 #15 H16 36 34 1 5 0 -177.999 0.001 0.000 0.000 0.259 H1 N2 #2 C14 #16 H17 36 34 1 5 0 -60.280 0.000 0.000 0.000 0.259 H1 N2 #2 C14 #16 H18 36 34 1 5 0 58.357 0.000 0.000 0.000 0.259 H1 N2 #2 C14 #16 H19 36 34 1 5 0 177.998 0.001 0.000 0.000 0.259 H2 C2 #4 C3 #5 H3 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H3 C3 #5 C4 #6 H4 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H5 C8 #10 C9 #11 H6 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 H6 C9 #11 C10 #12 H7 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 14.3237 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 31.834 47.054 94.492 -47.437 -29.544 14.324 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #2 N1 #1 2.646 3.452 5.186 -1.735 84.674 3.890 0.072 C1 #3 N2 #2 2.990 1.313 2.287 -0.975 -6.717 4.055 0.068 C2 #4 N2 #2 4.396 -0.056 0.024 -0.080 9.187 4.055 0.068 C3 #5 N1 #1 3.755 -0.046 0.178 -0.224 8.229 4.055 0.068 C4 #6 N1 #1 4.248 -0.063 0.037 -0.100 9.715 4.055 0.068 C4 #6 C1 #3 2.803 3.849 5.667 -1.818 -1.309 4.193 0.068 C5 #7 N1 #1 3.770 -0.049 0.170 -0.218 0.000 4.055 0.068 C5 #7 N2 #2 3.790 -0.052 0.159 -0.211 0.000 4.055 0.068 C5 #7 C2 #4 2.807 3.795 5.597 -1.801 0.000 4.193 0.068 C6 #8 C3 #5 2.836 3.430 5.118 -1.688 0.000 4.193 0.068 C7 #9 N1 #1 2.971 1.422 2.438 -1.016 -25.154 4.055 0.068 C7 #9 C2 #4 3.807 -0.028 0.227 -0.255 -3.526 4.193 0.068 C7 #9 C3 #5 4.262 -0.067 0.055 -0.122 -4.205 4.193 0.068 C7 #9 C4 #6 3.721 0.004 0.299 -0.295 -3.606 4.193 0.068 C8 #10 N1 #1 4.372 -0.057 0.026 -0.083 9.441 4.055 0.068 C8 #10 C1 #3 3.822 -0.032 0.216 -0.248 -0.965 4.193 0.068 C8 #10 C4 #6 4.211 -0.068 0.064 -0.132 1.754 4.193 0.068 C8 #10 C5 #7 2.810 3.757 5.546 -1.790 0.000 4.193 0.068 C9 #11 N2 #2 3.760 -0.047 0.175 -0.222 8.040 4.055 0.068 C9 #11 C1 #3 4.287 -0.066 0.051 -0.117 -1.149 4.193 0.068 C9 #11 C4 #6 3.705 0.011 0.315 -0.304 1.492 4.193 0.068 C9 #11 C6 #8 2.850 3.267 4.904 -1.637 0.000 4.193 0.068 C10 #12 N2 #2 4.257 -0.062 0.036 -0.099 9.483 4.055 0.068 C10 #12 C1 #3 3.746 -0.007 0.275 -0.283 -0.984 4.193 0.068 C10 #12 C2 #4 4.211 -0.068 0.064 -0.132 1.754 4.193 0.068 C10 #12 C3 #5 3.702 0.012 0.318 -0.305 1.494 4.193 0.068 C10 #12 C7 #9 2.774 4.260 6.203 -1.943 -4.816 4.193 0.068 C11 #13 N2 #2 3.576 -0.035 0.217 -0.252 -27.719 3.914 0.070 C11 #13 C2 #4 2.989 1.373 2.360 -0.987 -4.537 4.075 0.067 C11 #13 C3 #5 4.276 -0.061 0.036 -0.097 -4.250 4.075 0.067 C11 #13 C5 #7 4.653 -0.044 0.012 -0.056 0.000 4.075 0.067 C11 #13 C6 #8 3.497 0.076 0.436 -0.360 0.000 4.075 0.067 C11 #13 C7 #9 3.997 -0.066 0.085 -0.151 11.024 4.075 0.067 C12 #14 N2 #2 3.576 -0.035 0.217 -0.252 -27.719 3.914 0.070 C12 #14 C2 #4 2.989 1.373 2.360 -0.988 -4.537 4.075 0.067 C12 #14 C3 #5 4.276 -0.061 0.036 -0.097 -4.250 4.075 0.067 C12 #14 C5 #7 4.653 -0.044 0.012 -0.056 0.000 4.075 0.067 C12 #14 C6 #8 3.497 0.076 0.436 -0.360 0.000 4.075 0.067 C12 #14 C7 #9 3.997 -0.066 0.085 -0.151 11.025 4.075 0.067 C13 #15 N1 #1 3.499 -0.008 0.282 -0.290 -39.445 3.914 0.070 C13 #15 C1 #3 3.965 -0.065 0.094 -0.159 4.160 4.075 0.067 C13 #15 C5 #7 4.685 -0.042 0.011 -0.053 0.000 4.075 0.067 C13 #15 C6 #8 3.517 0.060 0.407 -0.347 0.000 4.075 0.067 C13 #15 C8 #10 3.078 0.942 1.761 -0.819 -6.007 4.075 0.067 C13 #15 C9 #11 4.359 -0.058 0.028 -0.086 -5.683 4.075 0.067 C13 #15 C12 #14 3.897 -0.068 0.077 -0.145 15.620 3.938 0.068 C14 #16 N1 #1 3.499 -0.008 0.281 -0.290 -39.444 3.914 0.070 C14 #16 C1 #3 3.965 -0.065 0.094 -0.159 4.160 4.075 0.067 C14 #16 C5 #7 4.685 -0.042 0.011 -0.053 0.000 4.075 0.067 C14 #16 C6 #8 3.517 0.060 0.407 -0.347 0.000 4.075 0.067 C14 #16 C8 #10 3.078 0.942 1.761 -0.819 -6.007 4.075 0.067 C14 #16 C9 #11 4.359 -0.058 0.028 -0.086 -5.683 4.075 0.067 C14 #16 C11 #13 3.897 -0.068 0.077 -0.145 15.620 3.938 0.068 H1 #17 N1 #1 1.658 1.532 2.159 -0.627 -73.328 2.602 0.017 H1 #17 C1 #3 2.352 1.269 1.948 -0.679 6.221 3.403 0.031 H1 #17 C6 #8 2.417 0.946 1.517 -0.572 0.000 3.403 0.031 H1 #17 C8 #10 3.276 -0.030 0.051 -0.080 -5.055 3.403 0.031 H1 #17 C11 #13 2.627 0.188 0.465 -0.277 20.600 3.276 0.033 H1 #17 C12 #14 2.627 0.188 0.465 -0.277 20.601 3.276 0.033 H2 #18 N1 #1 2.731 0.344 0.677 -0.333 -11.260 3.563 0.030 H2 #18 C4 #6 3.379 -0.001 0.104 -0.104 -1.634 3.793 0.025 H2 #18 C5 #7 3.894 -0.024 0.018 -0.041 0.000 3.793 0.025 H2 #18 C6 #8 3.459 -0.012 0.078 -0.090 0.000 3.793 0.025 H2 #18 C11 #13 2.905 0.142 0.368 -0.225 6.221 3.599 0.028 H2 #18 C12 #14 2.905 0.142 0.368 -0.225 6.221 3.599 0.028 H3 #19 C1 #3 3.417 -0.007 0.090 -0.097 1.078 3.793 0.025 H3 #19 C5 #7 3.414 -0.006 0.091 -0.098 0.000 3.793 0.025 H3 #19 C6 #8 3.924 -0.023 0.016 -0.039 0.000 3.793 0.025 H3 #19 H2 #18 2.446 0.074 0.226 -0.152 2.245 2.970 0.022 H4 #20 C1 #3 3.893 -0.024 0.018 -0.041 1.263 3.793 0.025 H4 #20 C2 #4 3.383 -0.002 0.102 -0.104 -1.632 3.793 0.025 H4 #20 C6 #8 3.439 -0.009 0.084 -0.093 0.000 3.793 0.025 H4 #20 C9 #11 4.047 -0.022 0.011 -0.032 -1.824 3.793 0.025 H4 #20 C10 #12 2.657 0.863 1.353 -0.490 -2.070 3.793 0.025 H4 #20 H3 #19 2.451 0.071 0.221 -0.150 2.241 2.970 0.022 H5 #21 N2 #2 2.710 0.384 0.734 -0.350 -11.099 3.563 0.030 H5 #21 C5 #7 3.896 -0.024 0.017 -0.041 0.000 3.793 0.025 H5 #21 C6 #8 3.466 -0.012 0.076 -0.088 0.000 3.793 0.025 H5 #21 C10 #12 3.379 -0.001 0.103 -0.104 -1.634 3.793 0.025 H5 #21 C13 #15 3.002 0.072 0.255 -0.182 8.209 3.599 0.028 H5 #21 C14 #16 3.002 0.072 0.255 -0.182 8.209 3.599 0.028 H6 #22 C5 #7 3.420 -0.007 0.090 -0.097 0.000 3.793 0.025 H6 #22 C6 #8 3.938 -0.023 0.015 -0.038 0.000 3.793 0.025 H6 #22 C7 #9 3.405 -0.005 0.094 -0.099 3.936 3.793 0.025 H6 #22 H5 #21 2.459 0.066 0.213 -0.147 2.233 2.970 0.022 H7 #23 C3 #5 4.040 -0.022 0.011 -0.032 -1.827 3.793 0.025 H7 #23 C4 #6 2.652 0.878 1.373 -0.495 -2.074 3.793 0.025 H7 #23 C6 #8 3.441 -0.010 0.083 -0.093 0.000 3.793 0.025 H7 #23 C7 #9 3.864 -0.024 0.019 -0.043 4.632 3.793 0.025 H7 #23 C8 #10 3.382 -0.001 0.102 -0.104 -1.633 3.793 0.025 H7 #23 H4 #20 2.421 0.091 0.254 -0.163 3.024 2.970 0.022 H7 #23 H6 #22 2.452 0.070 0.220 -0.150 2.240 2.970 0.022 H8 #24 N2 #2 3.804 -0.026 0.013 -0.039 0.000 3.563 0.030 H8 #24 C1 #3 3.338 0.007 0.120 -0.113 0.000 3.793 0.025 H8 #24 C2 #4 4.027 -0.022 0.011 -0.033 0.000 3.793 0.025 H8 #24 C12 #14 2.736 0.364 0.696 -0.331 0.000 3.599 0.028 H8 #24 H1 #17 2.866 -0.021 0.015 -0.036 0.000 2.792 0.021 H9 #25 N2 #2 3.554 -0.030 0.031 -0.060 0.000 3.563 0.030 H9 #25 C1 #3 2.620 1.003 1.538 -0.535 0.000 3.793 0.025 H9 #25 C2 #4 3.249 0.030 0.164 -0.134 0.000 3.793 0.025 H9 #25 C6 #8 3.402 -0.005 0.095 -0.100 0.000 3.793 0.025 H9 #25 C7 #9 3.827 -0.024 0.022 -0.046 0.000 3.793 0.025 H9 #25 C12 #14 3.409 -0.024 0.056 -0.080 0.000 3.599 0.028 H9 #25 C14 #16 3.560 -0.028 0.032 -0.060 0.000 3.599 0.028 H9 #25 H1 #17 2.816 -0.021 0.019 -0.040 0.000 2.792 0.021 H10 #26 C1 #3 2.754 0.573 0.962 -0.389 0.000 3.793 0.025 H10 #26 C2 #4 2.806 0.457 0.803 -0.346 0.000 3.793 0.025 H10 #26 C6 #8 4.058 -0.021 0.010 -0.032 0.000 3.793 0.025 H10 #26 C12 #14 2.701 0.434 0.795 -0.360 0.000 3.599 0.028 H10 #26 H2 #18 2.351 0.153 0.349 -0.196 0.000 2.970 0.022 H11 #27 N2 #2 3.554 -0.030 0.031 -0.060 0.000 3.563 0.030 H11 #27 C1 #3 2.620 1.002 1.537 -0.535 0.000 3.793 0.025 H11 #27 C2 #4 3.249 0.030 0.164 -0.134 0.000 3.793 0.025 H11 #27 C6 #8 3.402 -0.005 0.095 -0.100 0.000 3.793 0.025 H11 #27 C7 #9 3.827 -0.024 0.022 -0.046 0.000 3.793 0.025 H11 #27 C11 #13 3.409 -0.024 0.056 -0.080 0.000 3.599 0.028 H11 #27 C13 #15 3.560 -0.028 0.032 -0.060 0.000 3.599 0.028 H11 #27 H1 #17 2.816 -0.021 0.019 -0.040 0.000 2.792 0.021 H12 #28 N2 #2 3.804 -0.026 0.013 -0.039 0.000 3.563 0.030 H12 #28 C1 #3 3.338 0.007 0.120 -0.113 0.000 3.793 0.025 H12 #28 C2 #4 4.027 -0.022 0.011 -0.033 0.000 3.793 0.025 H12 #28 C11 #13 2.736 0.364 0.696 -0.331 0.000 3.599 0.028 H12 #28 H1 #17 2.866 -0.021 0.015 -0.036 0.000 2.792 0.021 H12 #28 H8 #24 2.562 0.020 0.133 -0.113 0.000 2.970 0.022 H12 #28 H10 #26 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H13 #29 C1 #3 2.754 0.573 0.962 -0.389 0.000 3.793 0.025 H13 #29 C2 #4 2.806 0.457 0.803 -0.346 0.000 3.793 0.025 H13 #29 C6 #8 4.058 -0.021 0.010 -0.032 0.000 3.793 0.025 H13 #29 C11 #13 2.700 0.434 0.795 -0.361 0.000 3.599 0.028 H13 #29 H2 #18 2.351 0.153 0.349 -0.196 0.000 2.970 0.022 H13 #29 H8 #24 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H13 #29 H10 #26 2.483 0.053 0.191 -0.138 0.000 2.970 0.022 H14 #30 N1 #1 3.688 -0.028 0.019 -0.047 0.000 3.563 0.030 H14 #30 C7 #9 3.387 -0.002 0.101 -0.103 0.000 3.793 0.025 H14 #30 C14 #16 2.748 0.342 0.664 -0.322 0.000 3.599 0.028 H14 #30 H1 #17 2.335 0.051 0.186 -0.135 0.000 2.792 0.021 H15 #31 N1 #1 3.421 -0.028 0.050 -0.077 0.000 3.563 0.030 H15 #31 C1 #3 3.731 -0.024 0.030 -0.055 0.000 3.793 0.025 H15 #31 C6 #8 3.364 0.002 0.109 -0.107 0.000 3.793 0.025 H15 #31 C7 #9 2.638 0.932 1.445 -0.513 0.000 3.793 0.025 H15 #31 C8 #10 3.309 0.013 0.133 -0.120 0.000 3.793 0.025 H15 #31 C12 #14 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H15 #31 C14 #16 3.441 -0.026 0.050 -0.075 0.000 3.599 0.028 H15 #31 H1 #17 2.366 0.036 0.160 -0.124 0.000 2.792 0.021 H15 #31 H11 #27 2.895 -0.021 0.030 -0.051 0.000 2.970 0.022 H16 #32 C7 #9 2.805 0.459 0.806 -0.347 0.000 3.793 0.025 H16 #32 C8 #10 2.891 0.308 0.594 -0.286 0.000 3.793 0.025 H16 #32 C14 #16 2.785 0.284 0.580 -0.296 0.000 3.599 0.028 H16 #32 H1 #17 2.955 -0.019 0.010 -0.029 0.000 2.792 0.021 H16 #32 H5 #21 2.458 0.066 0.214 -0.147 0.000 2.970 0.022 H17 #33 N1 #1 3.421 -0.028 0.050 -0.077 0.000 3.563 0.030 H17 #33 C1 #3 3.731 -0.024 0.030 -0.055 0.000 3.793 0.025 H17 #33 C6 #8 3.364 0.002 0.109 -0.107 0.000 3.793 0.025 H17 #33 C7 #9 2.638 0.932 1.445 -0.513 0.000 3.793 0.025 H17 #33 C8 #10 3.309 0.013 0.133 -0.120 0.000 3.793 0.025 H17 #33 C11 #13 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H17 #33 C13 #15 3.441 -0.026 0.050 -0.075 0.000 3.599 0.028 H17 #33 H1 #17 2.366 0.036 0.160 -0.124 0.000 2.792 0.021 H17 #33 H9 #25 2.895 -0.021 0.030 -0.051 0.000 2.970 0.022 H18 #34 N1 #1 3.688 -0.028 0.019 -0.047 0.000 3.563 0.030 H18 #34 C7 #9 3.387 -0.002 0.101 -0.103 0.000 3.793 0.025 H18 #34 C13 #15 2.748 0.342 0.665 -0.322 0.000 3.599 0.028 H18 #34 H1 #17 2.335 0.051 0.186 -0.135 0.000 2.792 0.021 H18 #34 H14 #30 2.521 0.035 0.160 -0.125 0.000 2.970 0.022 H18 #34 H16 #32 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022 H19 #35 C7 #9 2.805 0.459 0.806 -0.347 0.000 3.793 0.025 H19 #35 C8 #10 2.891 0.308 0.594 -0.286 0.000 3.793 0.025 H19 #35 C13 #15 2.785 0.284 0.580 -0.296 0.000 3.599 0.028 H19 #35 H1 #17 2.955 -0.019 0.010 -0.029 0.000 2.792 0.021 H19 #35 H5 #21 2.458 0.066 0.214 -0.147 0.000 2.970 0.022 H19 #35 H14 #30 3.125 -0.020 0.011 -0.031 0.000 2.970 0.022 H19 #35 H16 #32 2.601 0.009 0.111 -0.102 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-NITRO-5,6,7,8-TETRAHYDRO-5,8-METHANOISOQUINOLIN-6-(EXO)-O 981051415 New Structure Name/Conformational Index: GAFNUW RING 1 HAS 3 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CB C6 #6 CB N1 #7 NPOX C7 #8 CB C8 #9 CB C9 #10 CB C10 #11 CR O1 #12 OC=O C11 #13 COO O2 #14 O=CO C12 #15 CR N2 #16 NO2 O3 #17 O2N O4 #18 O2N O5 #19 OXN H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 37 C6 #6 37 N1 #7 69 C7 #8 37 C8 #9 37 C9 #10 37 C10 #11 1 O1 #12 6 C11 #13 3 O2 #14 7 C12 #15 1 N2 #16 45 O3 #17 32 O4 #18 32 O5 #19 32 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 O1 #12 0.000 C11 #13 0.000 O2 #14 0.000 C12 #15 0.000 N2 #16 0.000 O3 #17 0.000 O4 #18 0.000 O5 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.143 C2 #2 0.280 C3 #3 0.000 C4 #4 0.143 C5 #5 -0.143 C6 #6 -0.060 N1 #7 0.571 C7 #8 0.223 C8 #9 -0.150 C9 #10 -0.143 C10 #11 0.000 O1 #12 -0.430 C11 #13 0.659 O2 #14 -0.570 C12 #15 0.061 N2 #16 0.907 O3 #17 -0.520 O4 #18 -0.520 O5 #19 -0.750 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.150 H7 #26 0.150 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 48.79524 Bond Stretching 4.80422 Angle Bending 33.01320 Out-of-Plane Bending 0.33349 Stretch-Bend -2.31964 Bond Torsion Rotatable Bonds 5.95010 Ring Bonds 0.63335 Total Torsion 6.58345 Nonbonded vdW Repulsion 63.80583 vdW Attraction -34.76473 Net vdW 29.04111 Electrostatic -22.66058 RMS gradient = 4.43E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 1 0 1.550 1.508 0.042 0.493 4.258 C1 #1 C9 #10 1 37 0 1.511 1.486 0.025 0.216 4.957 C1 #1 C10 #11 1 1 0 1.544 1.508 0.036 0.378 4.258 C1 #1 H1 #20 1 5 0 1.091 1.093 -0.002 0.001 4.766 C2 #2 C3 #3 1 1 0 1.561 1.508 0.053 0.785 4.258 C2 #2 O1 #12 1 6 0 1.436 1.418 0.018 0.108 5.047 C2 #2 H2 #21 1 5 0 1.098 1.093 0.005 0.008 4.766 C3 #3 C4 #4 1 1 0 1.543 1.508 0.035 0.353 4.258 C3 #3 H3 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C3 #3 H4 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #4 C5 #5 1 37 0 1.510 1.486 0.024 0.201 4.957 C4 #4 C10 #11 1 1 0 1.540 1.508 0.032 0.290 4.258 C4 #4 H5 #24 1 5 0 1.091 1.093 -0.002 0.002 4.766 C5 #5 C6 #6 37 37 0 1.380 1.374 0.006 0.013 5.573 C5 #5 C9 #10 37 37 0 1.401 1.374 0.027 0.287 5.573 C6 #6 N1 #7 37 69 0 1.391 1.352 0.039 0.541 5.396 C6 #6 H6 #25 37 5 0 1.078 1.084 -0.006 0.012 5.306 N1 #7 C7 #8 69 37 0 1.395 1.352 0.043 0.651 5.396 N1 #7 O5 #19 69 32 0 1.269 1.261 0.008 0.024 6.098 C7 #8 C8 #9 37 37 0 1.405 1.374 0.031 0.353 5.573 C7 #8 N2 #16 37 45 0 1.429 1.431 -0.002 0.001 4.705 C8 #9 C9 #10 37 37 0 1.373 1.374 -0.001 0.000 5.573 C8 #9 H7 #26 37 5 0 1.085 1.084 0.001 0.000 5.306 C10 #11 H8 #27 1 5 0 1.098 1.093 0.005 0.009 4.766 C10 #11 H9 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 O1 #12 C11 #13 6 3 0 1.362 1.355 0.007 0.022 5.801 C11 #13 O2 #14 3 7 0 1.222 1.222 0.000 0.000 12.950 C11 #13 C12 #15 3 1 0 1.498 1.492 0.006 0.010 4.190 C12 #15 H10 #29 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #15 H11 #30 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #15 H12 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 N2 #16 O3 #17 45 32 0 1.238 1.233 0.005 0.018 9.420 N2 #16 O4 #18 45 32 0 1.238 1.233 0.005 0.019 9.420 TOTAL BOND STRAIN ENERGY = 4.8042 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C9 1 1 37 0 107.585 108.617 -1.032 0.018 0.756 C2 C1 #1 C10 1 1 1 0 101.039 109.608 -8.569 1.452 0.851 C2 C1 #1 H1 1 1 5 0 116.884 110.549 6.335 0.535 0.636 C9 C1 #1 C10 37 1 1 0 98.270 108.617 -10.347 1.903 0.756 C9 C1 #1 H1 37 1 5 0 116.088 109.491 6.597 0.571 0.627 C10 C1 #1 H1 1 1 5 0 114.453 110.549 3.904 0.207 0.636 C1 C2 #2 C3 1 1 1 0 103.149 109.608 -6.459 0.813 0.851 C1 C2 #2 O1 1 1 6 0 108.739 108.133 0.606 0.008 0.992 C1 C2 #2 H2 1 1 5 0 111.094 110.549 0.545 0.004 0.636 C3 C2 #2 O1 1 1 6 0 111.246 108.133 3.113 0.206 0.992 C3 C2 #2 H2 1 1 5 0 112.163 110.549 1.614 0.036 0.636 O1 C2 #2 H2 6 1 5 0 110.218 108.577 1.641 0.046 0.781 C2 C3 #3 C4 1 1 1 0 103.437 109.608 -6.171 0.741 0.851 C2 C3 #3 H3 1 1 5 0 111.338 110.549 0.789 0.009 0.636 C2 C3 #3 H4 1 1 5 0 111.003 110.549 0.454 0.003 0.636 C4 C3 #3 H3 1 1 5 0 110.644 110.549 0.095 0.000 0.636 C4 C3 #3 H4 1 1 5 0 111.673 110.549 1.124 0.017 0.636 H3 C3 #3 H4 5 1 5 0 108.708 108.836 -0.128 0.000 0.516 C3 C4 #4 C5 1 1 37 0 108.085 108.617 -0.532 0.005 0.756 C3 C4 #4 C10 1 1 1 0 100.725 109.608 -8.883 1.563 0.851 C3 C4 #4 H5 1 1 5 0 116.364 110.549 5.815 0.452 0.636 C5 C4 #4 C10 37 1 1 0 98.293 108.617 -10.324 1.894 0.756 C5 C4 #4 H5 37 1 5 0 115.240 109.491 5.749 0.436 0.627 C10 C4 #4 H5 1 1 5 0 115.788 110.549 5.239 0.369 0.636 C4 C5 #5 C6 1 37 37 0 131.835 120.419 11.416 2.111 0.803 C4 C5 #5 C9 1 37 37 0 107.023 120.419 -13.396 3.455 0.803 C6 C5 #5 C9 37 37 37 0 121.132 119.977 1.155 0.019 0.669 C5 C6 #6 N1 37 37 69 0 119.585 116.778 2.807 0.148 0.872 C5 C6 #6 H6 37 37 5 0 126.417 120.571 5.846 0.405 0.563 N1 C6 #6 H6 69 37 5 0 113.998 111.638 2.360 0.095 0.794 C6 N1 #7 C7 37 69 37 0 117.757 116.447 1.310 0.046 1.223 C6 N1 #7 O5 37 69 32 0 119.015 121.777 -2.762 0.191 1.123 C7 N1 #7 O5 37 69 32 0 123.228 121.777 1.451 0.051 1.123 N1 C7 #8 C8 69 37 37 0 124.042 116.778 7.264 0.957 0.872 N1 C7 #8 N2 69 37 45 0 116.680 111.041 5.639 0.836 1.248 C8 C7 #8 N2 37 37 45 0 119.277 112.337 6.940 1.119 1.114 C7 C8 #9 C9 37 37 37 0 116.116 119.977 -3.861 0.225 0.669 C7 C8 #9 H7 37 37 5 0 121.713 120.571 1.142 0.016 0.563 C9 C8 #9 H7 37 37 5 0 122.171 120.571 1.600 0.031 0.563 C1 C9 #10 C5 1 37 37 0 106.496 120.419 -13.923 3.744 0.803 C1 C9 #10 C8 1 37 37 0 132.118 120.419 11.699 2.213 0.803 C5 C9 #10 C8 37 37 37 0 121.364 119.977 1.387 0.028 0.669 C1 C10 #11 C4 1 1 1 0 94.938 109.608 -14.670 4.426 0.851 C1 C10 #11 H8 1 1 5 0 113.025 110.549 2.476 0.084 0.636 C1 C10 #11 H9 1 1 5 0 113.277 110.549 2.728 0.102 0.636 C4 C10 #11 H8 1 1 5 0 113.132 110.549 2.583 0.091 0.636 C4 C10 #11 H9 1 1 5 0 113.099 110.549 2.550 0.089 0.636 H8 C10 #11 H9 5 1 5 0 108.933 108.836 0.097 0.000 0.516 C2 O1 #12 C11 1 6 3 0 114.959 108.055 6.904 0.918 0.923 O1 C11 #13 O2 6 3 7 0 125.326 124.425 0.901 0.020 1.155 O1 C11 #13 C12 6 3 1 0 110.058 109.716 0.342 0.003 1.043 O2 C11 #13 C12 7 3 1 0 124.616 124.410 0.206 0.001 0.938 C11 C12 #15 H10 3 1 5 0 109.825 108.385 1.440 0.029 0.650 C11 C12 #15 H11 3 1 5 0 109.808 108.385 1.423 0.029 0.650 C11 C12 #15 H12 3 1 5 0 109.343 108.385 0.958 0.013 0.650 H10 C12 #15 H11 5 1 5 0 110.652 108.836 1.816 0.037 0.516 H10 C12 #15 H12 5 1 5 0 108.549 108.836 -0.287 0.001 0.516 H11 C12 #15 H12 5 1 5 0 108.632 108.836 -0.204 0.000 0.516 C7 N2 #16 O3 37 45 32 0 116.818 117.857 -1.039 0.031 1.298 C7 N2 #16 O4 37 45 32 0 116.806 117.857 -1.051 0.032 1.298 O3 N2 #16 O4 32 45 32 0 126.044 128.036 -1.991 0.129 1.467 TOTAL ANGLE STRAIN ENERGY = 33.0132 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C9 1 1 37 0 107.585 -1.032 0.042 -0.016 0.152 C9 C1 #1 C2 37 1 1 0 107.585 -1.032 0.025 -0.017 0.260 C2 C1 #1 C10 1 1 1 0 101.039 -8.569 0.042 -0.185 0.206 C10 C1 #1 C2 1 1 1 0 101.039 -8.569 0.036 -0.162 0.206 C2 C1 #1 H1 1 1 5 0 116.884 6.335 0.042 0.151 0.227 H1 C1 #1 C2 5 1 1 0 116.884 6.335 -0.002 -0.002 0.070 C9 C1 #1 C10 37 1 1 0 98.270 -10.347 0.025 -0.170 0.260 C10 C1 #1 C9 1 1 37 0 98.270 -10.347 0.036 -0.144 0.152 C9 C1 #1 H1 37 1 5 0 116.088 6.597 0.025 0.120 0.287 H1 C1 #1 C9 5 1 37 0 116.088 6.597 -0.002 -0.002 0.074 C10 C1 #1 H1 1 1 5 0 114.453 3.904 0.036 0.081 0.227 H1 C1 #1 C10 5 1 1 0 114.453 3.904 -0.002 -0.001 0.070 C1 C2 #2 C3 1 1 1 0 103.149 -6.459 0.042 -0.140 0.206 C3 C2 #2 C1 1 1 1 0 103.149 -6.459 0.053 -0.178 0.206 C1 C2 #2 O1 1 1 6 0 108.739 0.606 0.042 0.011 0.173 O1 C2 #2 C1 6 1 1 0 108.739 0.606 0.018 0.011 0.417 C1 C2 #2 H2 1 1 5 0 111.094 0.545 0.042 0.013 0.227 H2 C2 #2 C1 5 1 1 0 111.094 0.545 0.005 0.000 0.070 C3 C2 #2 O1 1 1 6 0 111.246 3.113 0.053 0.072 0.173 O1 C2 #2 C3 6 1 1 0 111.246 3.113 0.018 0.057 0.417 C3 C2 #2 H2 1 1 5 0 112.163 1.614 0.053 0.049 0.227 H2 C2 #2 C3 5 1 1 0 112.163 1.614 0.005 0.001 0.070 O1 C2 #2 H2 6 1 5 0 110.218 1.641 0.018 0.031 0.436 H2 C2 #2 O1 5 1 6 0 110.218 1.641 0.005 0.000 0.013 C2 C3 #3 C4 1 1 1 0 103.437 -6.171 0.053 -0.170 0.206 C4 C3 #3 C2 1 1 1 0 103.437 -6.171 0.035 -0.112 0.206 C2 C3 #3 H3 1 1 5 0 111.338 0.789 0.053 0.024 0.227 H3 C3 #3 C2 5 1 1 0 111.338 0.789 0.003 0.000 0.070 C2 C3 #3 H4 1 1 5 0 111.003 0.454 0.053 0.014 0.227 H4 C3 #3 C2 5 1 1 0 111.003 0.454 0.003 0.000 0.070 C4 C3 #3 H3 1 1 5 0 110.644 0.095 0.035 0.002 0.227 H3 C3 #3 C4 5 1 1 0 110.644 0.095 0.003 0.000 0.070 C4 C3 #3 H4 1 1 5 0 111.673 1.124 0.035 0.023 0.227 H4 C3 #3 C4 5 1 1 0 111.673 1.124 0.003 0.001 0.070 H3 C3 #3 H4 5 1 5 0 108.708 -0.128 0.003 0.000 0.115 H4 C3 #3 H3 5 1 5 0 108.708 -0.128 0.003 0.000 0.115 C3 C4 #4 C5 1 1 37 0 108.085 -0.532 0.035 -0.007 0.152 C5 C4 #4 C3 37 1 1 0 108.085 -0.532 0.024 -0.008 0.260 C3 C4 #4 C10 1 1 1 0 100.725 -8.883 0.035 -0.162 0.206 C10 C4 #4 C3 1 1 1 0 100.725 -8.883 0.032 -0.146 0.206 C3 C4 #4 H5 1 1 5 0 116.364 5.815 0.035 0.117 0.227 H5 C4 #4 C3 5 1 1 0 116.364 5.815 -0.002 -0.002 0.070 C5 C4 #4 C10 37 1 1 0 98.293 -10.324 0.024 -0.164 0.260 C10 C4 #4 C5 1 1 37 0 98.293 -10.324 0.032 -0.125 0.152 C5 C4 #4 H5 37 1 5 0 115.240 5.749 0.024 0.101 0.287 H5 C4 #4 C5 5 1 37 0 115.240 5.749 -0.002 -0.003 0.074 C10 C4 #4 H5 1 1 5 0 115.788 5.239 0.032 0.095 0.227 H5 C4 #4 C10 5 1 1 0 115.788 5.239 -0.002 -0.002 0.070 C4 C5 #5 C6 1 37 37 0 131.835 11.416 0.024 0.338 0.485 C6 C5 #5 C4 37 37 1 0 131.835 11.416 0.006 0.050 0.311 C4 C5 #5 C9 1 37 37 0 107.023 -13.396 0.024 -0.397 0.485 C9 C5 #5 C4 37 37 1 0 107.023 -13.396 0.027 -0.288 0.311 C6 C5 #5 C9 37 37 37 0 121.132 1.155 0.006 -0.007 -0.411 C9 C5 #5 C6 37 37 37 0 121.132 1.155 0.027 -0.033 -0.411 C5 C6 #6 N1 37 37 69 0 119.585 2.807 0.006 -0.010 -0.244 N1 C6 #6 C5 69 37 37 0 119.585 2.807 0.039 -0.152 -0.555 C5 C6 #6 H6 37 37 5 0 126.417 5.846 0.006 0.021 0.250 H6 C6 #6 C5 5 37 37 0 126.417 5.846 -0.006 -0.023 0.279 N1 C6 #6 H6 69 37 5 0 113.998 2.360 0.039 0.090 0.391 H6 C6 #6 N1 5 37 69 0 113.998 2.360 -0.006 -0.009 0.273 C6 N1 #7 C7 37 69 37 0 117.757 1.310 0.039 -0.022 -0.169 C7 N1 #7 C6 37 69 37 0 117.757 1.310 0.043 -0.024 -0.169 C6 N1 #7 O5 37 69 32 0 119.015 -2.762 0.039 -0.113 0.418 O5 N1 #7 C6 32 69 37 0 119.015 -2.762 0.008 -0.053 1.018 C7 N1 #7 O5 37 69 32 0 123.228 1.451 0.043 0.065 0.418 O5 N1 #7 C7 32 69 37 0 123.228 1.451 0.008 0.028 1.018 N1 C7 #8 C8 69 37 37 0 124.042 7.264 0.043 -0.433 -0.555 C8 C7 #8 N1 37 37 69 0 124.042 7.264 0.031 -0.136 -0.244 N1 C7 #8 N2 69 37 45 0 116.680 5.639 0.043 0.182 0.300 N2 C7 #8 N1 45 37 69 0 116.680 5.639 -0.002 -0.008 0.300 C8 C7 #8 N2 37 37 45 0 119.277 6.940 0.031 0.160 0.300 N2 C7 #8 C8 45 37 37 0 119.277 6.940 -0.002 -0.009 0.300 C7 C8 #9 C9 37 37 37 0 116.116 -3.861 0.031 0.122 -0.411 C9 C8 #9 C7 37 37 37 0 116.116 -3.861 -0.001 -0.003 -0.411 C7 C8 #9 H7 37 37 5 0 121.713 1.142 0.031 0.022 0.250 H7 C8 #9 C7 5 37 37 0 121.713 1.142 0.001 0.001 0.279 C9 C8 #9 H7 37 37 5 0 122.171 1.600 -0.001 -0.001 0.250 H7 C8 #9 C9 5 37 37 0 122.171 1.600 0.001 0.001 0.279 C1 C9 #10 C5 1 37 37 0 106.496 -13.923 0.025 -0.428 0.485 C5 C9 #10 C1 37 37 1 0 106.496 -13.923 0.027 -0.299 0.311 C1 C9 #10 C8 1 37 37 0 132.118 11.699 0.025 0.360 0.485 C8 C9 #10 C1 37 37 1 0 132.118 11.699 -0.001 -0.007 0.311 C5 C9 #10 C8 37 37 37 0 121.364 1.387 0.027 -0.039 -0.411 C8 C9 #10 C5 37 37 37 0 121.364 1.387 -0.001 0.001 -0.411 C1 C10 #11 C4 1 1 1 0 94.938 -14.670 0.036 -0.277 0.206 C4 C10 #11 C1 1 1 1 0 94.938 -14.670 0.032 -0.241 0.206 C1 C10 #11 H8 1 1 5 0 113.025 2.476 0.036 0.051 0.227 H8 C10 #11 C1 5 1 1 0 113.025 2.476 0.005 0.002 0.070 C1 C10 #11 H9 1 1 5 0 113.277 2.728 0.036 0.057 0.227 H9 C10 #11 C1 5 1 1 0 113.277 2.728 0.003 0.001 0.070 C4 C10 #11 H8 1 1 5 0 113.132 2.583 0.032 0.047 0.227 H8 C10 #11 C4 5 1 1 0 113.132 2.583 0.005 0.002 0.070 C4 C10 #11 H9 1 1 5 0 113.099 2.550 0.032 0.046 0.227 H9 C10 #11 C4 5 1 1 0 113.099 2.550 0.003 0.001 0.070 H8 C10 #11 H9 5 1 5 0 108.933 0.097 0.005 0.000 0.115 H9 C10 #11 H8 5 1 5 0 108.933 0.097 0.003 0.000 0.115 C2 O1 #12 C11 1 6 3 0 114.959 6.904 0.018 -0.046 -0.153 C11 O1 #12 C2 3 6 1 0 114.959 6.904 0.007 0.032 0.252 O1 C11 #13 O2 6 3 7 0 125.326 0.901 0.007 0.008 0.494 O2 C11 #13 O1 7 3 6 0 125.326 0.901 0.000 0.000 0.578 O1 C11 #13 C12 6 3 1 0 110.058 0.342 0.007 0.005 0.732 C12 C11 #13 O1 1 3 6 0 110.058 0.342 0.006 0.002 0.338 O2 C11 #13 C12 7 3 1 0 124.616 0.206 0.000 0.000 0.856 C12 C11 #13 O2 1 3 7 0 124.616 0.206 0.006 0.000 0.154 C11 C12 #15 H10 3 1 5 0 109.825 1.440 0.006 0.003 0.157 H10 C12 #15 C11 5 1 3 0 109.825 1.440 0.000 0.000 0.115 C11 C12 #15 H11 3 1 5 0 109.808 1.423 0.006 0.003 0.157 H11 C12 #15 C11 5 1 3 0 109.808 1.423 0.000 0.000 0.115 C11 C12 #15 H12 3 1 5 0 109.343 0.958 0.006 0.002 0.157 H12 C12 #15 C11 5 1 3 0 109.343 0.958 0.001 0.000 0.115 H10 C12 #15 H11 5 1 5 0 110.652 1.816 0.000 0.000 0.115 H11 C12 #15 H10 5 1 5 0 110.652 1.816 0.000 0.000 0.115 H10 C12 #15 H12 5 1 5 0 108.549 -0.287 0.000 0.000 0.115 H12 C12 #15 H10 5 1 5 0 108.549 -0.287 0.001 0.000 0.115 H11 C12 #15 H12 5 1 5 0 108.632 -0.204 0.000 0.000 0.115 H12 C12 #15 H11 5 1 5 0 108.632 -0.204 0.001 0.000 0.115 C7 N2 #16 O3 37 45 32 0 116.818 -1.039 -0.002 0.001 0.300 O3 N2 #16 C7 32 45 37 0 116.818 -1.039 0.005 -0.004 0.300 C7 N2 #16 O4 37 45 32 0 116.806 -1.051 -0.002 0.001 0.300 O4 N2 #16 C7 32 45 37 0 116.806 -1.051 0.005 -0.004 0.300 O3 N2 #16 O4 32 45 32 0 126.044 -1.991 0.005 -0.008 0.300 O4 N2 #16 O3 32 45 32 0 126.044 -1.991 0.005 -0.008 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -2.3196 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 C5 C6 C9 #10 1 37 37 37 1.127 0.001 0.040 C4 C5 C9 C6 #6 1 37 37 37 -0.878 0.001 0.040 C6 C5 C9 C4 #4 37 37 37 1 0.981 0.001 0.040 C5 C6 N1 H6 #25 37 37 69 5 0.063 0.000 0.016 C5 C6 H6 N1 #7 37 37 5 69 -0.068 0.000 0.016 N1 C6 H6 C5 #5 69 37 5 37 0.060 0.000 0.016 C6 N1 C7 O5 #19 37 69 37 32 -0.105 0.000 0.067 C6 N1 O5 C7 #8 37 69 32 37 0.106 0.000 0.067 C7 N1 O5 C6 #6 37 69 32 37 -0.111 0.000 0.067 N1 C7 C8 N2 #16 69 37 37 45 -0.175 0.000 0.035 N1 C7 N2 C8 #9 69 37 45 37 0.162 0.000 0.035 C8 C7 N2 N1 #7 37 37 45 69 -0.166 0.000 0.035 C7 C8 C9 H7 #26 37 37 37 5 0.000 0.000 0.015 C7 C8 H7 C9 #10 37 37 5 37 0.000 0.000 0.015 C9 C8 H7 C7 #8 37 37 5 37 0.000 0.000 0.015 C1 C9 C5 C8 #9 1 37 37 37 1.280 0.001 0.040 C1 C9 C8 C5 #5 1 37 37 37 -1.655 0.002 0.040 C5 C9 C8 C1 #1 37 37 37 1 1.438 0.002 0.040 O1 C11 O2 C12 #15 6 3 7 1 0.265 0.000 0.141 O1 C11 C12 O2 #14 6 3 1 7 -0.230 0.000 0.141 O2 C11 C12 O1 #12 7 3 1 6 0.263 0.000 0.141 C7 N2 O3 O4 #18 37 45 32 32 5.537 0.101 0.150 C7 N2 O4 O3 #17 37 45 32 32 -5.536 0.101 0.150 O3 N2 O4 C7 #8 32 45 32 37 6.113 0.123 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3335 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 1 1 1 1 5 1.317 1.268 0.144 -0.547 1.126 C1 C2 #2 C3 #3 H3 1 1 1 5 0 -117.531 -0.061 0.639 -0.630 0.264 C1 C2 #2 C3 #3 H4 1 1 1 5 0 121.215 -0.043 0.639 -0.630 0.264 C1 C2 #2 O1 #12 C11 1 1 6 3 0 -168.905 0.021 -0.547 0.000 0.320 C1 C9 #10 C5 #5 C4 1 37 37 1 5 0.475 0.000 0.000 6.000 0.000 C1 C9 #10 C5 #5 C6 1 37 37 37 0 -178.499 0.005 0.000 7.000 0.000 C1 C9 #10 C8 #9 C7 1 37 37 37 0 178.549 0.004 0.000 7.000 0.000 C1 C9 #10 C8 #9 H7 1 37 37 5 0 -1.462 0.005 0.000 7.000 0.000 C1 C10 #11 C4 #4 C3 1 1 1 1 5 56.625 -0.261 0.144 -0.547 1.126 C1 C10 #11 C4 #4 C5 1 1 1 37 5 -53.673 -0.319 0.200 -0.800 1.500 C1 C10 #11 C4 #4 H5 1 1 1 5 0 -176.972 0.000 0.639 -0.630 0.264 C2 C1 #1 C9 #10 C5 1 1 37 37 0 69.340 0.393 0.000 0.449 0.000 C2 C1 #1 C9 #10 C8 1 1 37 37 0 -108.934 0.402 0.000 0.449 0.000 C2 C1 #1 C10 #11 C4 1 1 1 1 5 -55.791 -0.248 0.144 -0.547 1.126 C2 C1 #1 C10 #11 H8 1 1 1 5 0 -173.512 0.002 0.639 -0.630 0.264 C2 C1 #1 C10 #11 H9 1 1 1 5 0 61.974 -0.021 0.639 -0.630 0.264 C2 C3 #3 C4 #4 C5 1 1 1 37 0 66.085 0.008 0.000 0.000 0.300 C2 C3 #3 C4 #4 C10 1 1 1 1 5 -36.405 0.315 0.144 -0.547 1.126 C2 C3 #3 C4 #4 H5 1 1 1 5 0 -162.424 0.010 0.639 -0.630 0.264 C2 O1 #12 C11 #13 O2 1 6 3 7 0 -0.692 -0.252 0.682 7.184 -0.935 C2 O1 #12 C11 #13 C12 1 6 3 1 0 179.590 0.000 -1.244 5.482 0.365 C3 C2 #2 C1 #1 C9 1 1 1 37 0 -68.332 0.014 0.000 0.000 0.300 C3 C2 #2 C1 #1 C10 1 1 1 1 5 34.117 0.402 0.144 -0.547 1.126 C3 C2 #2 C1 #1 H1 1 1 1 5 0 158.990 0.012 0.639 -0.630 0.264 C3 C2 #2 O1 #12 C11 1 1 6 3 0 78.162 -0.263 -0.547 0.000 0.320 C3 C4 #4 C5 #5 C6 1 1 37 37 0 109.052 0.401 0.000 0.449 0.000 C3 C4 #4 C5 #5 C9 1 1 37 37 0 -69.770 0.395 0.000 0.449 0.000 C3 C4 #4 C10 #11 H8 1 1 1 5 0 174.259 0.001 0.639 -0.630 0.264 C3 C4 #4 C10 #11 H9 1 1 1 5 0 -61.285 -0.011 0.639 -0.630 0.264 C4 C3 #3 C2 #2 O1 1 1 1 6 0 117.728 1.668 -0.688 1.757 0.477 C4 C3 #3 C2 #2 H2 1 1 1 5 0 -118.302 -0.057 0.639 -0.630 0.264 C4 C5 #5 C6 #6 N1 1 37 37 69 0 -179.174 0.001 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 1 37 37 5 0 0.903 0.002 0.000 7.000 0.000 C4 C5 #5 C9 #10 C8 1 37 37 37 0 178.976 0.002 0.000 7.000 0.000 C4 C10 #11 C1 #1 C9 1 1 1 37 5 54.049 -0.329 0.200 -0.800 1.500 C4 C10 #11 C1 #1 H1 1 1 1 5 0 177.709 0.000 0.639 -0.630 0.264 C5 C4 #4 C3 #3 H3 37 1 1 5 0 -174.588 0.008 0.000 0.000 0.389 C5 C4 #4 C3 #3 H4 37 1 1 5 0 -53.353 0.012 0.000 0.000 0.389 C5 C4 #4 C10 #11 H8 37 1 1 5 0 63.961 0.004 0.000 0.000 0.389 C5 C4 #4 C10 #11 H9 37 1 1 5 0 -171.582 0.019 0.000 0.000 0.389 C5 C6 #6 N1 #7 C7 37 37 69 37 0 0.447 0.000 0.000 7.000 0.000 C5 C6 #6 N1 #7 O5 37 37 69 32 0 -179.673 0.000 0.000 7.000 0.000 C5 C9 #10 C1 #1 C10 37 37 1 1 5 -35.081 0.000 0.000 0.000 0.000 C5 C9 #10 C1 #1 H1 37 37 1 5 0 -157.555 0.059 0.000 -0.420 0.391 C5 C9 #10 C8 #9 C7 37 37 37 37 0 0.487 0.001 0.000 7.000 0.000 C5 C9 #10 C8 #9 H7 37 37 37 5 0 -179.524 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 C10 37 37 1 1 0 -146.741 0.135 0.000 0.449 0.000 C6 C5 #5 C4 #4 H5 37 37 1 5 0 -23.047 0.201 0.000 -0.420 0.391 C6 C5 #5 C9 #10 C8 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C6 N1 #7 C7 #8 C8 37 69 37 37 0 0.069 0.000 0.000 7.000 0.000 C6 N1 #7 C7 #8 N2 37 69 37 45 0 179.873 0.000 0.000 7.000 0.000 N1 C6 #6 C5 #5 C9 69 37 37 37 0 -0.491 0.001 0.000 7.000 0.000 N1 C7 #8 C8 #9 C9 69 37 37 37 0 -0.532 0.001 0.000 7.000 0.000 N1 C7 #8 C8 #9 H7 69 37 37 5 0 179.479 0.001 0.000 7.000 0.000 N1 C7 #8 N2 #16 O3 69 37 45 32 0 -93.589 1.793 0.000 1.800 0.000 N1 C7 #8 N2 #16 O4 69 37 45 32 0 92.617 1.796 0.000 1.800 0.000 C7 N1 #7 C6 #6 H6 37 69 37 5 0 -179.621 0.000 0.000 7.000 0.000 C8 C7 #8 N1 #7 O5 37 37 69 32 0 -179.806 0.000 0.000 7.000 0.000 C8 C7 #8 N2 #16 O3 37 37 45 32 0 86.225 1.792 0.000 1.800 0.000 C8 C7 #8 N2 #16 O4 37 37 45 32 0 -87.569 1.797 0.000 1.800 0.000 C8 C9 #10 C1 #1 C10 37 37 1 1 0 146.645 0.136 0.000 0.449 0.000 C8 C9 #10 C1 #1 H1 37 37 1 5 0 24.171 0.184 0.000 -0.420 0.391 C9 C1 #1 C2 #2 O1 37 1 1 6 0 173.490 0.009 0.000 0.000 0.300 C9 C1 #1 C2 #2 H2 37 1 1 5 0 52.023 0.017 0.000 0.000 0.389 C9 C1 #1 C10 #11 H8 37 1 1 5 0 -63.672 0.004 0.000 0.000 0.389 C9 C1 #1 C10 #11 H9 37 1 1 5 0 171.814 0.018 0.000 0.000 0.389 C9 C5 #5 C4 #4 C10 37 37 1 1 5 34.438 0.000 0.000 0.000 0.000 C9 C5 #5 C4 #4 H5 37 37 1 5 0 158.132 0.056 0.000 -0.420 0.391 C9 C5 #5 C6 #6 H6 37 37 37 5 0 179.586 0.000 0.000 7.000 0.000 C9 C8 #9 C7 #8 N2 37 37 37 45 0 179.669 0.000 0.000 7.000 0.000 C10 C1 #1 C2 #2 O1 1 1 1 6 0 -84.062 1.524 -0.688 1.757 0.477 C10 C1 #1 C2 #2 H2 1 1 1 5 0 154.471 0.016 0.639 -0.630 0.264 C10 C4 #4 C3 #3 H3 1 1 1 5 0 82.922 -0.177 0.639 -0.630 0.264 C10 C4 #4 C3 #3 H4 1 1 1 5 0 -155.843 0.015 0.639 -0.630 0.264 O1 C2 #2 C1 #1 H1 6 1 1 5 0 40.812 -0.052 -0.654 1.072 0.279 O1 C2 #2 C3 #3 H3 6 1 1 5 0 -1.120 -0.375 -0.654 1.072 0.279 O1 C2 #2 C3 #3 H4 6 1 1 5 0 -122.374 0.891 -0.654 1.072 0.279 O1 C11 #13 C12 #15 H10 6 3 1 5 0 -60.285 -0.471 0.000 -0.624 0.330 O1 C11 #13 C12 #15 H11 6 3 1 5 0 61.607 -0.482 0.000 -0.624 0.330 O1 C11 #13 C12 #15 H12 6 3 1 5 0 -179.293 0.000 0.000 -0.624 0.330 C11 O1 #12 C2 #2 H2 3 6 1 5 0 -46.904 0.447 0.572 0.000 -0.304 O2 C11 #13 C12 #15 H10 7 3 1 5 0 119.995 -0.583 0.659 -1.407 0.308 O2 C11 #13 C12 #15 H11 7 3 1 5 0 -118.113 -0.613 0.659 -1.407 0.308 O2 C11 #13 C12 #15 H12 7 3 1 5 0 0.987 0.966 0.659 -1.407 0.308 N2 C7 #8 N1 #7 O5 45 37 69 32 0 -0.002 0.000 0.000 7.000 0.000 N2 C7 #8 C8 #9 H7 45 37 37 5 0 -0.320 0.000 0.000 7.000 0.000 O5 N1 #7 C6 #6 H6 32 69 37 5 0 0.259 0.000 0.000 7.000 0.000 H1 C1 #1 C2 #2 H2 5 1 1 5 0 -80.656 -1.101 0.284 -1.386 0.314 H1 C1 #1 C10 #11 H8 5 1 1 5 0 59.988 -0.826 0.284 -1.386 0.314 H1 C1 #1 C10 #11 H9 5 1 1 5 0 -64.526 -0.922 0.284 -1.386 0.314 H2 C2 #2 C3 #3 H3 5 1 1 5 0 122.850 -0.601 0.284 -1.386 0.314 H2 C2 #2 C3 #3 H4 5 1 1 5 0 1.596 0.596 0.284 -1.386 0.314 H3 C3 #3 C4 #4 H5 5 1 1 5 0 -43.097 -0.344 0.284 -1.386 0.314 H4 C3 #3 C4 #4 H5 5 1 1 5 0 78.138 -1.091 0.284 -1.386 0.314 H5 C4 #4 C10 #11 H8 5 1 1 5 0 -59.338 -0.811 0.284 -1.386 0.314 H5 C4 #4 C10 #11 H9 5 1 1 5 0 65.119 -0.933 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 6.5835 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 12.331 29.041 63.806 -34.765 -22.661 5.950 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C2 #2 2.870 2.197 3.476 -1.279 -3.427 4.075 0.067 C6 #6 C1 #1 3.659 -0.014 0.255 -0.268 -0.583 4.075 0.067 C6 #6 C2 #2 4.120 -0.066 0.058 -0.124 -1.349 4.075 0.067 C6 #6 C3 #3 3.558 0.034 0.356 -0.322 0.000 4.075 0.067 N1 #7 C1 #1 4.271 -0.055 0.021 -0.076 6.297 3.891 0.070 N1 #7 C4 #4 3.860 -0.070 0.077 -0.147 5.219 3.891 0.070 C7 #8 C1 #1 3.835 -0.055 0.143 -0.198 2.047 4.075 0.067 C7 #8 C2 #2 4.600 -0.046 0.014 -0.060 4.449 4.075 0.067 C7 #8 C4 #4 4.207 -0.064 0.044 -0.108 2.491 4.075 0.067 C7 #8 C5 #5 2.722 5.085 7.275 -2.190 -2.869 4.193 0.068 C8 #9 C2 #2 3.551 0.038 0.364 -0.326 -2.905 4.075 0.067 C8 #9 C3 #3 4.138 -0.066 0.055 -0.120 0.000 4.075 0.067 C8 #9 C4 #4 3.660 -0.014 0.254 -0.268 -1.445 4.075 0.067 C8 #9 C6 #6 2.830 3.507 5.219 -1.712 0.785 4.193 0.068 C9 #10 C3 #3 2.889 2.045 3.273 -1.228 0.000 4.075 0.067 C9 #10 N1 #7 2.791 2.700 4.151 -1.451 -7.183 4.035 0.067 C10 #11 C6 #6 3.610 0.006 0.299 -0.293 0.000 4.075 0.067 C10 #11 C7 #8 4.521 -0.050 0.017 -0.067 0.000 4.075 0.067 C10 #11 C8 #9 3.608 0.007 0.301 -0.294 0.000 4.075 0.067 O1 #12 C4 #4 3.445 -0.034 0.211 -0.245 -4.398 3.771 0.068 O1 #12 C5 #5 4.188 -0.055 0.028 -0.083 4.835 3.936 0.063 O1 #12 C9 #10 3.729 -0.054 0.124 -0.178 4.067 3.936 0.063 O1 #12 C10 #11 3.007 0.427 1.018 -0.591 0.000 3.771 0.068 C11 #13 C1 #1 3.678 -0.048 0.172 -0.220 6.317 3.961 0.068 C11 #13 C3 #3 3.089 0.609 1.288 -0.680 0.000 3.961 0.068 C11 #13 C4 #4 4.399 -0.051 0.017 -0.068 7.058 3.961 0.068 C11 #13 C10 #11 4.258 -0.058 0.027 -0.084 0.000 3.961 0.068 O2 #14 C1 #1 4.203 -0.048 0.015 -0.063 -6.386 3.747 0.067 O2 #14 C2 #2 2.692 1.758 2.886 -1.128 -14.496 3.747 0.067 O2 #14 C3 #3 3.141 0.151 0.570 -0.419 0.000 3.747 0.067 C12 #15 C2 #2 3.673 -0.051 0.163 -0.213 1.142 3.938 0.068 C12 #15 C3 #3 4.389 -0.050 0.017 -0.067 0.000 3.938 0.068 N2 #16 C5 #5 4.150 -0.069 0.062 -0.131 -10.289 4.115 0.069 N2 #16 C6 #6 3.673 -0.006 0.284 -0.290 -3.670 4.115 0.069 N2 #16 C9 #10 3.672 -0.005 0.286 -0.291 -8.710 4.115 0.069 O3 #17 C6 #6 4.364 -0.050 0.018 -0.067 2.367 3.955 0.064 O3 #17 N1 #7 3.127 0.175 0.639 -0.464 -23.274 3.738 0.073 O3 #17 C8 #9 3.114 0.498 1.105 -0.607 6.139 3.955 0.064 O3 #17 C9 #10 4.331 -0.051 0.020 -0.071 5.656 3.955 0.064 O4 #18 C6 #6 4.360 -0.050 0.018 -0.068 2.369 3.955 0.064 O4 #18 N1 #7 3.120 0.185 0.657 -0.472 -23.329 3.738 0.073 O4 #18 C8 #9 3.124 0.473 1.067 -0.594 6.120 3.955 0.064 O4 #18 C9 #10 4.334 -0.051 0.020 -0.071 5.652 3.955 0.064 O5 #19 C5 #5 3.543 -0.010 0.253 -0.264 7.460 3.955 0.064 O5 #19 C8 #9 3.636 -0.038 0.185 -0.223 7.601 3.955 0.064 O5 #19 C9 #10 4.059 -0.062 0.046 -0.109 8.697 3.955 0.064 O5 #19 N2 #16 2.740 2.061 3.321 -1.260 -60.722 3.850 0.070 O5 #19 O3 #17 3.309 -0.039 0.235 -0.274 38.552 3.620 0.076 O5 #19 O4 #18 3.296 -0.035 0.247 -0.281 38.706 3.620 0.076 H1 #20 C3 #3 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028 H1 #20 C4 #4 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028 H1 #20 C5 #5 3.303 0.015 0.136 -0.121 0.000 3.793 0.025 H1 #20 C8 #9 2.942 0.239 0.494 -0.255 0.000 3.793 0.025 H1 #20 O1 #12 2.658 0.212 0.514 -0.302 0.000 3.325 0.035 H2 #21 C4 #4 3.191 0.002 0.125 -0.123 0.000 3.599 0.028 H2 #21 C5 #5 3.213 0.042 0.187 -0.145 0.000 3.793 0.025 H2 #21 C8 #9 3.394 -0.003 0.098 -0.101 0.000 3.793 0.025 H2 #21 C9 #10 2.660 0.852 1.338 -0.486 0.000 3.793 0.025 H2 #21 C10 #11 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H2 #21 C11 #13 2.561 0.899 1.424 -0.525 0.000 3.633 0.027 H2 #21 O2 #14 2.511 0.427 0.836 -0.409 0.000 3.280 0.036 H2 #21 H1 #20 2.760 -0.015 0.054 -0.070 0.000 2.970 0.022 H3 #22 C1 #1 3.177 0.005 0.132 -0.127 0.000 3.599 0.028 H3 #22 C5 #5 3.434 -0.009 0.085 -0.094 0.000 3.793 0.025 H3 #22 C9 #10 3.889 -0.024 0.018 -0.042 0.000 3.793 0.025 H3 #22 C10 #11 2.805 0.254 0.537 -0.283 0.000 3.599 0.028 H3 #22 O1 #12 2.501 0.530 0.977 -0.447 0.000 3.325 0.035 H3 #22 C11 #13 2.885 0.186 0.431 -0.245 0.000 3.633 0.027 H3 #22 O2 #14 3.040 -0.025 0.094 -0.119 0.000 3.280 0.036 H3 #22 H2 #21 2.973 -0.022 0.021 -0.043 0.000 2.970 0.022 H4 #23 C1 #1 3.201 0.000 0.121 -0.121 0.000 3.599 0.028 H4 #23 C5 #5 2.682 0.778 1.239 -0.461 0.000 3.793 0.025 H4 #23 C6 #6 3.422 -0.007 0.089 -0.096 0.000 3.793 0.025 H4 #23 C9 #10 3.253 0.029 0.162 -0.133 0.000 3.793 0.025 H4 #23 C10 #11 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028 H4 #23 O1 #12 3.229 -0.034 0.051 -0.086 0.000 3.325 0.035 H4 #23 C11 #13 3.524 -0.027 0.040 -0.067 0.000 3.633 0.027 H4 #23 O2 #14 3.176 -0.035 0.054 -0.089 0.000 3.280 0.036 H4 #23 H2 #21 2.368 0.135 0.323 -0.187 0.000 2.970 0.022 H5 #24 C1 #1 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028 H5 #24 C2 #2 3.436 -0.026 0.051 -0.076 0.000 3.599 0.028 H5 #24 C6 #6 2.924 0.262 0.528 -0.266 0.000 3.793 0.025 H5 #24 C9 #10 3.304 0.014 0.135 -0.121 0.000 3.793 0.025 H5 #24 H3 #22 2.524 0.034 0.158 -0.124 0.000 2.970 0.022 H5 #24 H4 #23 2.738 -0.013 0.060 -0.073 0.000 2.970 0.022 H6 #25 C4 #4 3.038 0.053 0.222 -0.169 1.736 3.599 0.028 H6 #25 C7 #8 3.327 0.009 0.124 -0.115 2.461 3.793 0.025 H6 #25 C8 #9 3.905 -0.024 0.017 -0.041 -1.889 3.793 0.025 H6 #25 C9 #10 3.436 -0.009 0.084 -0.094 -1.538 3.793 0.025 H6 #25 O5 #19 2.448 0.795 1.337 -0.543 -11.217 3.368 0.034 H6 #25 H5 #24 2.947 -0.022 0.024 -0.045 0.000 2.970 0.022 H7 #26 C1 #1 2.972 0.091 0.286 -0.195 1.774 3.599 0.028 H7 #26 C5 #5 3.414 -0.006 0.091 -0.098 -1.547 3.793 0.025 H7 #26 C6 #6 3.914 -0.024 0.016 -0.040 -0.760 3.793 0.025 H7 #26 N1 #7 3.452 -0.030 0.040 -0.070 6.092 3.526 0.030 H7 #26 N2 #16 2.693 0.563 0.972 -0.408 12.351 3.667 0.028 H7 #26 O3 #17 3.199 -0.030 0.066 -0.096 -7.971 3.368 0.034 H7 #26 O4 #18 3.220 -0.032 0.061 -0.092 -7.920 3.368 0.034 H7 #26 H1 #20 2.892 -0.021 0.030 -0.051 0.000 2.970 0.022 H8 #27 C2 #2 3.398 -0.024 0.058 -0.082 0.000 3.599 0.028 H8 #27 C3 #3 3.386 -0.023 0.061 -0.084 0.000 3.599 0.028 H8 #27 C5 #5 2.592 1.118 1.690 -0.572 0.000 3.793 0.025 H8 #27 C6 #6 3.682 -0.024 0.036 -0.060 0.000 3.793 0.025 H8 #27 C8 #9 3.676 -0.024 0.037 -0.060 0.000 3.793 0.025 H8 #27 C9 #10 2.592 1.119 1.691 -0.573 0.000 3.793 0.025 H8 #27 H1 #20 2.624 0.003 0.100 -0.097 0.000 2.970 0.022 H8 #27 H5 #24 2.637 0.001 0.094 -0.094 0.000 2.970 0.022 H9 #28 C2 #2 2.657 0.535 0.935 -0.400 0.000 3.599 0.028 H9 #28 C3 #3 2.634 0.595 1.017 -0.423 0.000 3.599 0.028 H9 #28 C5 #5 3.319 0.011 0.128 -0.117 0.000 3.793 0.025 H9 #28 C9 #10 3.324 0.010 0.126 -0.116 0.000 3.793 0.025 H9 #28 O1 #12 2.738 0.121 0.370 -0.249 0.000 3.325 0.035 H9 #28 H1 #20 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022 H9 #28 H3 #22 2.634 0.001 0.096 -0.094 0.000 2.970 0.022 H9 #28 H5 #24 2.669 -0.005 0.082 -0.087 0.000 2.970 0.022 H10 #29 O1 #12 2.616 0.276 0.610 -0.334 0.000 3.325 0.035 H10 #29 O2 #14 3.109 -0.031 0.071 -0.103 0.000 3.280 0.036 H11 #30 O1 #12 2.626 0.260 0.586 -0.326 0.000 3.325 0.035 H11 #30 O2 #14 3.100 -0.031 0.074 -0.105 0.000 3.280 0.036 H12 #31 O1 #12 3.280 -0.035 0.042 -0.077 0.000 3.325 0.035 H12 #31 O2 #14 2.554 0.332 0.698 -0.366 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DL-2-(N-ACETYL-N-HYDROXYAMINO)BUTYRIC ACID 981051415 New Structure Name/Conformational Index: GAHPIO ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CO O2 #2 OC=O O3 #3 -O- O4 #4 O=CN N1 #5 NC=O C1 #6 COO C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 C=ON C6 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC H10 #21 HOCO H11 #22 HO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 O3 #3 6 O4 #4 7 N1 #5 10 C1 #6 3 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 3 C6 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 H10 #21 24 H11 #22 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.650 O3 #3 -0.435 O4 #4 -0.570 N1 #5 -0.325 C1 #6 0.659 C2 #7 0.361 C3 #8 0.000 C4 #9 0.000 C5 #10 0.569 C6 #11 0.061 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.500 H11 #22 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 26.65979 Bond Stretching 1.19312 Angle Bending 5.96002 Out-of-Plane Bending -1.12998 Stretch-Bend 0.48626 Bond Torsion Rotatable Bonds -0.39337 Ring Bonds 0.00000 Total Torsion -0.39337 Nonbonded vdW Repulsion 29.00376 vdW Attraction -18.52015 Net vdW 10.48361 Electrostatic 10.06012 RMS gradient = 2.20E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #6 7 3 0 1.224 1.222 0.002 0.003 12.950 O2 #2 C1 #6 6 3 0 1.350 1.355 -0.005 0.010 5.801 O2 #2 H10 #21 6 24 0 0.981 0.981 0.000 0.000 7.403 O3 #3 N1 #5 6 10 0 1.413 1.410 0.003 0.003 5.982 O3 #3 H11 #22 6 21 0 0.981 0.972 0.009 0.045 7.794 O4 #4 C5 #10 7 3 0 1.231 1.222 0.009 0.070 12.950 N1 #5 C2 #7 10 1 0 1.471 1.436 0.035 0.386 4.664 N1 #5 C5 #10 10 3 0 1.375 1.369 0.006 0.016 5.829 C1 #6 C2 #7 3 1 0 1.525 1.492 0.033 0.315 4.190 C2 #7 C3 #8 1 1 0 1.534 1.508 0.026 0.203 4.258 C2 #7 H7 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #8 C4 #9 1 1 0 1.522 1.508 0.014 0.056 4.258 C3 #8 H8 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #8 H9 #20 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #9 H4 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #9 H5 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #9 H6 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #10 C6 #11 3 1 0 1.507 1.492 0.015 0.067 4.190 C6 #11 H1 #12 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #11 H2 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #11 H3 #14 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.1931 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O2 #2 H10 3 6 24 0 104.562 111.948 -7.386 0.733 0.583 N1 O3 #3 H11 10 6 21 0 101.407 99.688 1.719 0.059 0.923 O3 N1 #5 C2 6 10 1 0 114.001 108.865 5.136 0.657 1.179 O3 N1 #5 C5 6 10 3 0 117.700 110.133 7.567 1.141 0.960 C2 N1 #5 C5 1 10 3 0 122.969 119.600 3.369 0.199 0.821 O1 C1 #6 O2 7 3 6 0 119.984 124.425 -4.441 0.515 1.155 O1 C1 #6 C2 7 3 1 0 126.926 124.410 2.516 0.128 0.938 O2 C1 #6 C2 6 3 1 0 113.088 109.716 3.372 0.254 1.043 N1 C2 #7 C1 10 1 3 0 108.142 102.655 5.487 0.402 0.634 N1 C2 #7 C3 10 1 1 0 113.453 109.960 3.493 0.274 1.050 N1 C2 #7 H7 10 1 5 0 107.663 107.646 0.017 0.000 0.740 C1 C2 #7 C3 3 1 1 0 110.782 107.517 3.265 0.177 0.777 C1 C2 #7 H7 3 1 5 0 106.712 108.385 -1.673 0.040 0.650 C3 C2 #7 H7 1 1 5 0 109.818 110.549 -0.731 0.007 0.636 C2 C3 #8 C4 1 1 1 0 113.185 109.608 3.577 0.233 0.851 C2 C3 #8 H8 1 1 5 0 110.484 110.549 -0.065 0.000 0.636 C2 C3 #8 H9 1 1 5 0 109.404 110.549 -1.145 0.018 0.636 C4 C3 #8 H8 1 1 5 0 109.146 110.549 -1.403 0.028 0.636 C4 C3 #8 H9 1 1 5 0 108.257 110.549 -2.292 0.074 0.636 H8 C3 #8 H9 5 1 5 0 106.097 108.836 -2.739 0.087 0.516 C3 C4 #9 H4 1 1 5 0 110.058 110.549 -0.491 0.003 0.636 C3 C4 #9 H5 1 1 5 0 111.041 110.549 0.492 0.003 0.636 C3 C4 #9 H6 1 1 5 0 111.443 110.549 0.894 0.011 0.636 H4 C4 #9 H5 5 1 5 0 108.007 108.836 -0.829 0.008 0.516 H4 C4 #9 H6 5 1 5 0 107.622 108.836 -1.214 0.017 0.516 H5 C4 #9 H6 5 1 5 0 108.542 108.836 -0.294 0.001 0.516 O4 C5 #10 N1 7 3 10 0 123.011 127.152 -4.141 0.351 0.907 O4 C5 #10 C6 7 3 1 0 121.215 124.410 -3.195 0.215 0.938 N1 C5 #10 C6 10 3 1 0 115.768 112.735 3.033 0.194 0.984 C5 C6 #11 H1 3 1 5 0 109.797 108.385 1.412 0.028 0.650 C5 C6 #11 H2 3 1 5 0 109.392 108.385 1.007 0.014 0.650 C5 C6 #11 H3 3 1 5 0 110.434 108.385 2.049 0.059 0.650 H1 C6 #11 H2 5 1 5 0 108.789 108.836 -0.047 0.000 0.516 H1 C6 #11 H3 5 1 5 0 110.221 108.836 1.385 0.021 0.516 H2 C6 #11 H3 5 1 5 0 108.169 108.836 -0.667 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 5.9600 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O2 #2 H10 3 6 24 0 104.562 -7.386 -0.005 0.019 0.215 H10 O2 #2 C1 24 6 3 0 104.562 -7.386 0.000 0.000 0.064 N1 O3 #3 H11 10 6 21 0 101.407 1.719 0.003 0.005 0.419 H11 O3 #3 N1 21 6 10 0 101.407 1.719 0.009 0.006 0.158 O3 N1 #5 C2 6 10 1 0 114.001 5.136 0.003 0.013 0.374 C2 N1 #5 O3 1 10 6 0 114.001 5.136 0.035 -0.011 -0.024 O3 N1 #5 C5 6 10 3 0 117.700 7.567 0.003 0.026 0.513 C5 N1 #5 O3 3 10 6 0 117.700 7.567 0.006 0.060 0.497 C2 N1 #5 C5 1 10 3 0 122.969 3.369 0.035 -0.006 -0.021 C5 N1 #5 C2 3 10 1 0 122.969 3.369 0.006 0.018 0.340 O1 C1 #6 O2 7 3 6 0 119.984 -4.441 0.002 -0.011 0.578 O2 C1 #6 O1 6 3 7 0 119.984 -4.441 -0.005 0.026 0.494 O1 C1 #6 C2 7 3 1 0 126.926 2.516 0.002 0.009 0.856 C2 C1 #6 O1 1 3 7 0 126.926 2.516 0.033 0.033 0.154 O2 C1 #6 C2 6 3 1 0 113.088 3.372 -0.005 -0.029 0.732 C2 C1 #6 O2 1 3 6 0 113.088 3.372 0.033 0.096 0.338 N1 C2 #7 C1 10 1 3 0 108.142 5.487 0.035 0.094 0.195 C1 C2 #7 N1 3 1 10 0 108.142 5.487 0.033 0.018 0.038 N1 C2 #7 C3 10 1 1 0 113.453 3.493 0.035 0.104 0.338 C3 C2 #7 N1 1 1 10 0 113.453 3.493 0.026 0.043 0.187 N1 C2 #7 H7 10 1 5 0 107.663 0.017 0.035 0.000 0.261 H7 C2 #7 N1 5 1 10 0 107.663 0.017 0.004 0.000 0.043 C1 C2 #7 C3 3 1 1 0 110.782 3.265 0.033 0.025 0.092 C3 C2 #7 C1 1 1 3 0 110.782 3.265 0.026 0.046 0.211 C1 C2 #7 H7 3 1 5 0 106.712 -1.673 0.033 -0.022 0.157 H7 C2 #7 C1 5 1 3 0 106.712 -1.673 0.004 -0.002 0.115 C3 C2 #7 H7 1 1 5 0 109.818 -0.731 0.026 -0.011 0.227 H7 C2 #7 C3 5 1 1 0 109.818 -0.731 0.004 -0.001 0.070 C2 C3 #8 C4 1 1 1 0 113.185 3.577 0.026 0.049 0.206 C4 C3 #8 C2 1 1 1 0 113.185 3.577 0.014 0.025 0.206 C2 C3 #8 H8 1 1 5 0 110.484 -0.065 0.026 -0.001 0.227 H8 C3 #8 C2 5 1 1 0 110.484 -0.065 0.004 0.000 0.070 C2 C3 #8 H9 1 1 5 0 109.404 -1.145 0.026 -0.017 0.227 H9 C3 #8 C2 5 1 1 0 109.404 -1.145 0.004 -0.001 0.070 C4 C3 #8 H8 1 1 5 0 109.146 -1.403 0.014 -0.011 0.227 H8 C3 #8 C4 5 1 1 0 109.146 -1.403 0.004 -0.001 0.070 C4 C3 #8 H9 1 1 5 0 108.257 -2.292 0.014 -0.018 0.227 H9 C3 #8 C4 5 1 1 0 108.257 -2.292 0.004 -0.002 0.070 H8 C3 #8 H9 5 1 5 0 106.097 -2.739 0.004 -0.003 0.115 H9 C3 #8 H8 5 1 5 0 106.097 -2.739 0.004 -0.003 0.115 C3 C4 #9 H4 1 1 5 0 110.058 -0.491 0.014 -0.004 0.227 H4 C4 #9 C3 5 1 1 0 110.058 -0.491 0.002 0.000 0.070 C3 C4 #9 H5 1 1 5 0 111.041 0.492 0.014 0.004 0.227 H5 C4 #9 C3 5 1 1 0 111.041 0.492 0.002 0.000 0.070 C3 C4 #9 H6 1 1 5 0 111.443 0.894 0.014 0.007 0.227 H6 C4 #9 C3 5 1 1 0 111.443 0.894 0.001 0.000 0.070 H4 C4 #9 H5 5 1 5 0 108.007 -0.829 0.002 0.000 0.115 H5 C4 #9 H4 5 1 5 0 108.007 -0.829 0.002 0.000 0.115 H4 C4 #9 H6 5 1 5 0 107.622 -1.214 0.002 -0.001 0.115 H6 C4 #9 H4 5 1 5 0 107.622 -1.214 0.001 0.000 0.115 H5 C4 #9 H6 5 1 5 0 108.542 -0.294 0.002 0.000 0.115 H6 C4 #9 H5 5 1 5 0 108.542 -0.294 0.001 0.000 0.115 O4 C5 #10 N1 7 3 10 0 123.011 -4.141 0.009 -0.070 0.771 N1 C5 #10 O4 10 3 7 0 123.011 -4.141 0.006 -0.023 0.353 O4 C5 #10 C6 7 3 1 0 121.215 -3.195 0.009 -0.060 0.856 C6 C5 #10 O4 1 3 7 0 121.215 -3.195 0.015 -0.019 0.154 N1 C5 #10 C6 10 3 1 0 115.768 3.033 0.006 0.035 0.732 C6 C5 #10 N1 1 3 10 0 115.768 3.033 0.015 0.026 0.223 C5 C6 #11 H1 3 1 5 0 109.797 1.412 0.015 0.008 0.157 H1 C6 #11 C5 5 1 3 0 109.797 1.412 0.000 0.000 0.115 C5 C6 #11 H2 3 1 5 0 109.392 1.007 0.015 0.006 0.157 H2 C6 #11 C5 5 1 3 0 109.392 1.007 0.001 0.000 0.115 C5 C6 #11 H3 3 1 5 0 110.434 2.049 0.015 0.012 0.157 H3 C6 #11 C5 5 1 3 0 110.434 2.049 0.001 0.000 0.115 H1 C6 #11 H2 5 1 5 0 108.789 -0.047 0.000 0.000 0.115 H2 C6 #11 H1 5 1 5 0 108.789 -0.047 0.001 0.000 0.115 H1 C6 #11 H3 5 1 5 0 110.221 1.385 0.000 0.000 0.115 H3 C6 #11 H1 5 1 5 0 110.221 1.385 0.001 0.000 0.115 H2 C6 #11 H3 5 1 5 0 108.169 -0.667 0.001 0.000 0.115 H3 C6 #11 H2 5 1 5 0 108.169 -0.667 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4863 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 N1 C2 C5 #10 6 10 1 3 21.943 -0.348 -0.033 O3 N1 C5 C2 #7 6 10 3 1 -22.678 -0.372 -0.033 C2 N1 C5 O3 #3 1 10 3 6 24.010 -0.417 -0.033 O1 C1 O2 C2 #7 7 3 6 1 0.448 0.001 0.141 O1 C1 C2 O2 #2 7 3 1 6 -0.485 0.001 0.141 O2 C1 C2 O1 #1 6 3 1 7 0.422 0.001 0.141 O4 C5 N1 C6 #11 7 3 10 1 0.834 0.002 0.129 O4 C5 C6 N1 #5 7 3 1 10 -0.818 0.002 0.129 N1 C5 C6 O4 #4 10 3 1 7 0.777 0.002 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1300 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #6 O2 #2 H10 7 3 6 24 0 0.809 1.605 1.662 6.152 -0.058 O1 C1 #6 C2 #7 N1 7 3 1 10 0 -16.258 2.328 0.338 2.772 2.145 O1 C1 #6 C2 #7 C3 7 3 1 1 0 108.654 0.702 0.825 0.139 0.325 O1 C1 #6 C2 #7 H7 7 3 1 5 0 -131.836 -0.392 0.659 -1.407 0.308 O2 C1 #6 C2 #7 N1 6 3 1 10 0 164.270 0.077 0.000 0.400 0.300 O2 C1 #6 C2 #7 C3 6 3 1 1 0 -70.819 -0.359 -0.117 -0.333 0.202 O2 C1 #6 C2 #7 H7 6 3 1 5 0 48.691 -0.324 0.000 -0.624 0.330 O3 N1 #5 C2 #7 C1 6 10 1 3 0 66.635 0.009 0.000 0.000 0.300 O3 N1 #5 C2 #7 C3 6 10 1 1 0 -56.674 -0.261 0.159 -0.552 0.198 O3 N1 #5 C2 #7 H7 6 10 1 5 0 -178.410 0.002 -0.162 0.832 0.552 O3 N1 #5 C5 #10 O4 6 10 3 7 0 165.773 0.478 1.107 8.631 -0.452 O3 N1 #5 C5 #10 C6 6 10 3 1 0 -15.153 0.829 -1.035 8.791 1.464 O4 C5 #10 N1 #5 C2 7 3 10 1 0 13.132 -0.120 -0.319 6.294 -0.147 O4 C5 #10 C6 #11 H1 7 3 1 5 0 -109.193 -0.750 0.659 -1.407 0.308 O4 C5 #10 C6 #11 H2 7 3 1 5 0 10.121 0.897 0.659 -1.407 0.308 O4 C5 #10 C6 #11 H3 7 3 1 5 0 129.062 -0.435 0.659 -1.407 0.308 N1 C2 #7 C3 #8 C4 10 1 1 1 0 -64.181 0.004 0.000 0.000 0.300 N1 C2 #7 C3 #8 H8 10 1 1 5 0 58.561 0.001 0.000 0.000 0.427 N1 C2 #7 C3 #8 H9 10 1 1 5 0 175.009 0.007 0.000 0.000 0.427 N1 C5 #10 C6 #11 H1 10 3 1 5 0 71.715 0.362 -0.412 0.693 0.087 N1 C5 #10 C6 #11 H2 10 3 1 5 0 -168.971 0.029 -0.412 0.693 0.087 N1 C5 #10 C6 #11 H3 10 3 1 5 0 -50.030 0.074 -0.412 0.693 0.087 C1 C2 #7 N1 #5 C5 3 1 10 3 0 -139.815 0.440 3.100 -2.529 1.494 C1 C2 #7 C3 #8 C4 3 1 1 1 0 173.970 0.002 0.066 -0.156 0.143 C1 C2 #7 C3 #8 H8 3 1 1 5 0 -63.287 -0.139 -0.256 0.058 0.000 C1 C2 #7 C3 #8 H9 3 1 1 5 0 53.161 -0.168 -0.256 0.058 0.000 C2 N1 #5 O3 #3 H11 1 10 6 21 0 -84.738 0.389 0.875 0.180 -0.733 C2 N1 #5 C5 #10 C6 1 10 3 1 0 -167.794 0.333 0.647 6.159 0.507 C2 C1 #6 O2 #2 H10 1 3 6 24 0 -179.678 0.000 -1.166 5.078 -0.545 C2 C3 #8 C4 #9 H4 1 1 1 5 0 -175.419 0.001 0.639 -0.630 0.264 C2 C3 #8 C4 #9 H5 1 1 1 5 0 -55.877 0.070 0.639 -0.630 0.264 C2 C3 #8 C4 #9 H6 1 1 1 5 0 65.263 -0.062 0.639 -0.630 0.264 C3 C2 #7 N1 #5 C5 1 1 10 3 0 96.877 0.873 -1.027 0.694 0.948 C4 C3 #8 C2 #7 H7 1 1 1 5 0 56.344 0.062 0.639 -0.630 0.264 C5 N1 #5 O3 #3 H11 3 10 6 21 0 120.226 -1.032 0.529 0.000 -1.163 C5 N1 #5 C2 #7 H7 3 10 1 5 0 -24.859 -1.748 -2.099 1.363 0.021 H4 C4 #9 C3 #8 H8 5 1 1 5 0 61.099 -0.851 0.284 -1.386 0.314 H4 C4 #9 C3 #8 H9 5 1 1 5 0 -53.963 -0.673 0.284 -1.386 0.314 H5 C4 #9 C3 #8 H8 5 1 1 5 0 -179.359 0.000 0.284 -1.386 0.314 H5 C4 #9 C3 #8 H9 5 1 1 5 0 65.580 -0.942 0.284 -1.386 0.314 H6 C4 #9 C3 #8 H8 5 1 1 5 0 -58.219 -0.784 0.284 -1.386 0.314 H6 C4 #9 C3 #8 H9 5 1 1 5 0 -173.280 -0.008 0.284 -1.386 0.314 H7 C2 #7 C3 #8 H8 5 1 1 5 0 179.087 0.000 0.284 -1.386 0.314 H7 C2 #7 C3 #8 H9 5 1 1 5 0 -64.466 -0.921 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -0.3934 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 20.150 10.484 29.004 -18.520 10.060 -0.393 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 2.828 0.433 1.070 -0.637 28.640 3.526 0.076 O4 #4 O3 #3 3.526 -0.076 0.076 -0.152 17.287 3.526 0.076 N1 #5 O1 #1 2.771 1.179 2.115 -0.937 16.337 3.717 0.070 N1 #5 O2 #2 3.627 -0.069 0.106 -0.175 14.291 3.742 0.071 C1 #6 O3 #3 2.939 0.681 1.390 -0.709 -23.915 3.799 0.067 C1 #6 O4 #4 4.094 -0.054 0.023 -0.077 -30.097 3.776 0.066 C2 #7 O4 #4 2.865 0.796 1.553 -0.757 -17.584 3.747 0.067 C3 #8 O1 #1 3.432 -0.036 0.200 -0.236 0.000 3.747 0.067 C3 #8 O2 #2 3.031 0.372 0.932 -0.561 0.000 3.771 0.068 C3 #8 O3 #3 2.951 0.579 1.245 -0.666 0.000 3.771 0.068 C3 #8 O4 #4 3.756 -0.067 0.064 -0.131 0.000 3.747 0.067 C4 #9 O3 #3 3.625 -0.064 0.112 -0.176 0.000 3.771 0.068 C4 #9 O4 #4 3.515 -0.053 0.149 -0.202 0.000 3.747 0.067 C4 #9 N1 #5 3.087 0.528 1.180 -0.652 0.000 3.914 0.070 C4 #9 C1 #6 3.888 -0.067 0.086 -0.153 0.000 3.961 0.068 C5 #10 O1 #1 4.025 -0.058 0.029 -0.086 -26.431 3.776 0.066 C5 #10 C1 #6 3.640 -0.034 0.210 -0.244 25.309 3.984 0.068 C5 #10 C3 #8 3.422 0.059 0.410 -0.351 0.000 3.961 0.068 C5 #10 C4 #9 3.432 0.052 0.397 -0.345 0.000 3.961 0.068 C6 #11 O3 #3 2.711 1.780 2.926 -1.146 -2.396 3.771 0.068 C6 #11 C2 #7 3.828 -0.066 0.097 -0.163 1.415 3.938 0.068 C6 #11 C4 #9 4.475 -0.046 0.013 -0.059 0.000 3.938 0.068 H1 #12 O3 #3 2.711 0.147 0.413 -0.266 0.000 3.325 0.035 H1 #12 O4 #4 3.034 -0.024 0.096 -0.120 0.000 3.280 0.036 H1 #12 N1 #5 2.814 0.219 0.493 -0.275 0.000 3.563 0.030 H2 #13 O4 #4 2.515 0.417 0.821 -0.404 0.000 3.280 0.036 H2 #13 N1 #5 3.347 -0.024 0.065 -0.089 0.000 3.563 0.030 H3 #14 O3 #3 2.637 0.242 0.560 -0.318 0.000 3.325 0.035 H3 #14 O4 #4 3.147 -0.034 0.061 -0.095 0.000 3.280 0.036 H3 #14 N1 #5 2.672 0.464 0.848 -0.383 0.000 3.563 0.030 H4 #15 C2 #7 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H5 #16 O4 #4 3.191 -0.035 0.051 -0.087 0.000 3.280 0.036 H5 #16 N1 #5 3.422 -0.028 0.050 -0.077 0.000 3.563 0.030 H5 #16 C2 #7 2.786 0.282 0.577 -0.295 0.000 3.599 0.028 H5 #16 C5 #10 3.497 -0.026 0.045 -0.070 0.000 3.633 0.027 H6 #17 O3 #3 3.214 -0.034 0.054 -0.088 0.000 3.325 0.035 H6 #17 O4 #4 3.191 -0.035 0.051 -0.087 0.000 3.280 0.036 H6 #17 N1 #5 2.841 0.187 0.446 -0.258 0.000 3.563 0.030 H6 #17 C2 #7 2.864 0.182 0.429 -0.247 0.000 3.599 0.028 H6 #17 C5 #10 2.932 0.140 0.361 -0.221 0.000 3.633 0.027 H6 #17 C6 #11 3.687 -0.027 0.021 -0.048 0.000 3.599 0.028 H7 #18 O1 #1 3.173 -0.035 0.055 -0.090 0.000 3.280 0.036 H7 #18 O2 #2 2.558 0.388 0.774 -0.386 0.000 3.325 0.035 H7 #18 O3 #3 3.333 -0.035 0.034 -0.069 0.000 3.325 0.035 H7 #18 O4 #4 2.464 0.551 1.012 -0.461 0.000 3.280 0.036 H7 #18 C4 #9 2.775 0.299 0.602 -0.303 0.000 3.599 0.028 H7 #18 C5 #10 2.598 0.766 1.245 -0.479 0.000 3.633 0.027 H7 #18 H5 #16 2.559 0.021 0.135 -0.114 0.000 2.970 0.022 H8 #19 O1 #1 3.384 -0.035 0.024 -0.059 0.000 3.280 0.036 H8 #19 O2 #2 3.476 -0.033 0.020 -0.053 0.000 3.325 0.035 H8 #19 O3 #3 2.648 0.227 0.537 -0.310 0.000 3.325 0.035 H8 #19 N1 #5 2.775 0.273 0.573 -0.301 0.000 3.563 0.030 H8 #19 C1 #6 2.797 0.299 0.598 -0.299 0.000 3.633 0.027 H8 #19 C5 #10 3.841 -0.025 0.013 -0.038 0.000 3.633 0.027 H8 #19 H4 #15 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H8 #19 H5 #16 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H8 #19 H6 #17 2.491 0.049 0.184 -0.135 0.000 2.970 0.022 H8 #19 H7 #18 3.080 -0.020 0.013 -0.034 0.000 2.970 0.022 H9 #20 O2 #2 2.694 0.167 0.444 -0.277 0.000 3.325 0.035 H9 #20 N1 #5 3.442 -0.028 0.046 -0.075 0.000 3.563 0.030 H9 #20 C1 #6 2.700 0.482 0.857 -0.375 0.000 3.633 0.027 H9 #20 H4 #15 2.430 0.085 0.244 -0.159 0.000 2.970 0.022 H9 #20 H5 #16 2.520 0.036 0.161 -0.126 0.000 2.970 0.022 H9 #20 H6 #17 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H9 #20 H7 #18 2.524 0.034 0.158 -0.124 0.000 2.970 0.022 H10 #21 O1 #1 2.211 -0.007 0.066 -0.073 -31.391 2.443 0.019 H10 #21 C2 #7 3.217 -0.033 0.042 -0.074 13.762 3.276 0.033 H11 #22 O1 #1 2.214 -0.007 0.065 -0.072 -33.439 2.443 0.019 H11 #22 C1 #6 2.711 0.118 0.352 -0.235 31.708 3.299 0.033 H11 #22 C2 #7 2.712 0.101 0.327 -0.226 13.023 3.276 0.033 H11 #22 C3 #8 3.483 -0.029 0.015 -0.044 0.000 3.276 0.033 H11 #22 C5 #10 2.938 -0.001 0.138 -0.139 18.972 3.299 0.033 H11 #22 C6 #11 3.243 -0.033 0.038 -0.071 2.460 3.276 0.033 H11 #22 H3 #14 2.862 -0.021 0.015 -0.036 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: PYRIDINE-1-SULFONATE 981051415 New Structure Name/Conformational Index: GAJTEQ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO3 O1 #2 O3S O2 #3 O3S O3 #4 O3S N1 #5 NPD+ C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 32 N1 #5 58 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 -0.333 O2 #3 -0.333 O3 #4 -0.333 N1 #5 1.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.820 O1 #2 -0.817 O2 #3 -0.817 O3 #4 -0.817 N1 #5 -0.092 C1 #6 0.211 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 0.211 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 H5 #15 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -56.77014 Bond Stretching 1.14561 Angle Bending 5.58997 Out-of-Plane Bending 0.00497 Stretch-Bend -0.73782 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.01897 Total Torsion 0.01897 Nonbonded vdW Repulsion 31.30782 vdW Attraction -14.20064 Net vdW 17.10718 Electrostatic -79.89903 RMS gradient = 3.32E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.456 1.450 0.006 0.031 10.748 S1 #1 O2 #3 18 32 0 1.456 1.450 0.006 0.031 10.748 S1 #1 O3 #4 18 32 0 1.455 1.450 0.005 0.019 10.748 S1 #1 N1 #5 18 58 0 1.827 1.783 0.044 0.321 2.568 N1 #5 C1 #6 58 37 0 1.342 1.326 0.016 0.132 7.432 N1 #5 C5 #10 58 37 0 1.342 1.326 0.016 0.132 7.432 C1 #6 C2 #7 37 37 0 1.391 1.374 0.017 0.118 5.573 C1 #6 H1 #11 37 5 0 1.085 1.084 0.001 0.001 5.306 C2 #7 C3 #8 37 37 0 1.391 1.374 0.017 0.113 5.573 C2 #7 H2 #12 37 5 0 1.087 1.084 0.003 0.003 5.306 C3 #8 C4 #9 37 37 0 1.391 1.374 0.017 0.113 5.573 C3 #8 H3 #13 37 5 0 1.088 1.084 0.004 0.008 5.306 C4 #9 C5 #10 37 37 0 1.392 1.374 0.018 0.120 5.573 C4 #9 H4 #14 37 5 0 1.087 1.084 0.003 0.003 5.306 C5 #10 H5 #15 37 5 0 1.085 1.084 0.001 0.001 5.306 TOTAL BOND STRAIN ENERGY = 1.1456 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 116.127 120.924 -4.797 0.818 1.569 O1 S1 #1 O3 32 18 32 0 116.244 120.924 -4.680 0.778 1.569 O1 S1 #1 N1 32 18 58 0 101.820 106.139 -4.319 0.671 1.592 O2 S1 #1 O3 32 18 32 0 116.244 120.924 -4.680 0.778 1.569 O2 S1 #1 N1 32 18 58 0 101.823 106.139 -4.316 0.670 1.592 O3 S1 #1 N1 32 18 58 0 100.500 106.139 -5.639 1.153 1.592 S1 N1 #5 C1 18 58 37 0 118.934 120.665 -1.731 0.067 1.005 S1 N1 #5 C5 18 58 37 0 118.929 120.665 -1.736 0.067 1.005 C1 N1 #5 C5 37 58 37 0 122.107 122.710 -0.603 0.008 0.996 N1 C1 #6 C2 58 37 37 0 120.062 120.052 0.010 0.000 1.014 N1 C1 #6 H1 58 37 5 0 117.070 113.316 3.754 0.210 0.699 C2 C1 #6 H1 37 37 5 0 122.868 120.571 2.297 0.064 0.563 C1 C2 #7 C3 37 37 37 0 119.147 119.977 -0.830 0.010 0.669 C1 C2 #7 H2 37 37 5 0 120.142 120.571 -0.429 0.002 0.563 C3 C2 #7 H2 37 37 5 0 120.711 120.571 0.140 0.000 0.563 C2 C3 #8 C4 37 37 37 0 119.471 119.977 -0.506 0.004 0.669 C2 C3 #8 H3 37 37 5 0 120.266 120.571 -0.305 0.001 0.563 C4 C3 #8 H3 37 37 5 0 120.262 120.571 -0.309 0.001 0.563 C3 C4 #9 C5 37 37 37 0 119.142 119.977 -0.835 0.010 0.669 C3 C4 #9 H4 37 37 5 0 120.718 120.571 0.147 0.000 0.563 C5 C4 #9 H4 37 37 5 0 120.139 120.571 -0.432 0.002 0.563 N1 C5 #10 C4 58 37 37 0 120.061 120.052 0.009 0.000 1.014 N1 C5 #10 H5 58 37 5 0 117.072 113.316 3.756 0.211 0.699 C4 C5 #10 H5 37 37 5 0 122.866 120.571 2.295 0.064 0.563 TOTAL ANGLE STRAIN ENERGY = 5.5900 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 116.127 -4.797 0.006 -0.031 0.404 O2 S1 #1 O1 32 18 32 0 116.127 -4.797 0.006 -0.031 0.404 O1 S1 #1 O3 32 18 32 0 116.244 -4.680 0.006 -0.030 0.404 O3 S1 #1 O1 32 18 32 0 116.244 -4.680 0.005 -0.024 0.404 O1 S1 #1 N1 32 18 58 0 101.820 -4.319 0.006 -0.021 0.300 N1 S1 #1 O1 58 18 32 0 101.820 -4.319 0.044 -0.142 0.300 O2 S1 #1 O3 32 18 32 0 116.244 -4.680 0.006 -0.030 0.404 O3 S1 #1 O2 32 18 32 0 116.244 -4.680 0.005 -0.024 0.404 O2 S1 #1 N1 32 18 58 0 101.823 -4.316 0.006 -0.021 0.300 N1 S1 #1 O2 58 18 32 0 101.823 -4.316 0.044 -0.142 0.300 O3 S1 #1 N1 32 18 58 0 100.500 -5.639 0.005 -0.021 0.300 N1 S1 #1 O3 58 18 32 0 100.500 -5.639 0.044 -0.185 0.300 S1 N1 #5 C1 18 58 37 0 118.934 -1.731 0.044 -0.095 0.500 C1 N1 #5 S1 37 58 18 0 118.934 -1.731 0.016 -0.021 0.300 S1 N1 #5 C5 18 58 37 0 118.929 -1.736 0.044 -0.095 0.500 C5 N1 #5 S1 37 58 18 0 118.929 -1.736 0.016 -0.021 0.300 C1 N1 #5 C5 37 58 37 0 122.107 -0.603 0.016 -0.007 0.300 C5 N1 #5 C1 37 58 37 0 122.107 -0.603 0.016 -0.007 0.300 N1 C1 #6 C2 58 37 37 0 120.062 0.010 0.016 0.000 0.300 C2 C1 #6 N1 37 37 58 0 120.062 0.010 0.017 0.000 0.300 N1 C1 #6 H1 58 37 5 0 117.070 3.754 0.016 0.045 0.300 H1 C1 #6 N1 5 37 58 0 117.070 3.754 0.001 0.001 0.100 C2 C1 #6 H1 37 37 5 0 122.868 2.297 0.017 0.025 0.250 H1 C1 #6 C2 5 37 37 0 122.868 2.297 0.001 0.002 0.279 C1 C2 #7 C3 37 37 37 0 119.147 -0.830 0.017 0.015 -0.411 C3 C2 #7 C1 37 37 37 0 119.147 -0.830 0.017 0.015 -0.411 C1 C2 #7 H2 37 37 5 0 120.142 -0.429 0.017 -0.005 0.250 H2 C2 #7 C1 5 37 37 0 120.142 -0.429 0.003 -0.001 0.279 C3 C2 #7 H2 37 37 5 0 120.711 0.140 0.017 0.001 0.250 H2 C2 #7 C3 5 37 37 0 120.711 0.140 0.003 0.000 0.279 C2 C3 #8 C4 37 37 37 0 119.471 -0.506 0.017 0.009 -0.411 C4 C3 #8 C2 37 37 37 0 119.471 -0.506 0.017 0.009 -0.411 C2 C3 #8 H3 37 37 5 0 120.266 -0.305 0.017 -0.003 0.250 H3 C3 #8 C2 5 37 37 0 120.266 -0.305 0.004 -0.001 0.279 C4 C3 #8 H3 37 37 5 0 120.262 -0.309 0.017 -0.003 0.250 H3 C3 #8 C4 5 37 37 0 120.262 -0.309 0.004 -0.001 0.279 C3 C4 #9 C5 37 37 37 0 119.142 -0.835 0.017 0.015 -0.411 C5 C4 #9 C3 37 37 37 0 119.142 -0.835 0.018 0.015 -0.411 C3 C4 #9 H4 37 37 5 0 120.718 0.147 0.017 0.002 0.250 H4 C4 #9 C3 5 37 37 0 120.718 0.147 0.003 0.000 0.279 C5 C4 #9 H4 37 37 5 0 120.139 -0.432 0.018 -0.005 0.250 H4 C4 #9 C5 5 37 37 0 120.139 -0.432 0.003 -0.001 0.279 N1 C5 #10 C4 58 37 37 0 120.061 0.009 0.016 0.000 0.300 C4 C5 #10 N1 37 37 58 0 120.061 0.009 0.018 0.000 0.300 N1 C5 #10 H5 58 37 5 0 117.072 3.756 0.016 0.045 0.300 H5 C5 #10 N1 5 37 58 0 117.072 3.756 0.001 0.001 0.100 C4 C5 #10 H5 37 37 5 0 122.866 2.295 0.018 0.025 0.250 H5 C5 #10 C4 5 37 37 0 122.866 2.295 0.001 0.002 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7378 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 C1 C5 #10 18 58 37 37 -1.693 0.002 0.025 S1 N1 C5 C1 #6 18 58 37 37 1.693 0.002 0.025 C1 N1 C5 S1 #1 37 58 37 18 -1.749 0.002 0.025 N1 C1 C2 H1 #11 58 37 37 5 0.106 0.000 0.035 N1 C1 H1 C2 #7 58 37 5 37 -0.103 0.000 0.035 C2 C1 H1 N1 #5 37 37 5 58 0.109 0.000 0.035 C1 C2 C3 H2 #12 37 37 37 5 0.150 0.000 0.015 C1 C2 H2 C3 #8 37 37 5 37 -0.152 0.000 0.015 C3 C2 H2 C1 #6 37 37 5 37 0.153 0.000 0.015 C2 C3 C4 H3 #13 37 37 37 5 0.244 0.000 0.015 C2 C3 H3 C4 #9 37 37 5 37 -0.246 0.000 0.015 C4 C3 H3 C2 #7 37 37 5 37 0.246 0.000 0.015 C3 C4 C5 H4 #14 37 37 37 5 0.145 0.000 0.015 C3 C4 H4 C5 #10 37 37 5 37 -0.148 0.000 0.015 C5 C4 H4 C3 #8 37 37 5 37 0.147 0.000 0.015 N1 C5 C4 H5 #15 58 37 37 5 -0.107 0.000 0.035 N1 C5 H5 C4 #9 58 37 5 37 0.104 0.000 0.035 C4 C5 H5 N1 #5 37 37 5 58 -0.110 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0050 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #5 C1 #6 C2 18 58 37 37 0 179.110 0.001 0.000 6.000 0.000 S1 N1 #5 C1 #6 H1 18 58 37 5 0 -0.771 0.001 0.000 6.000 0.000 S1 N1 #5 C5 #10 C4 18 58 37 37 0 -179.109 0.001 0.000 6.000 0.000 S1 N1 #5 C5 #10 H5 18 58 37 5 0 0.771 0.001 0.000 6.000 0.000 O1 S1 #1 N1 #5 C1 32 18 58 37 0 30.853 0.000 0.000 0.000 0.000 O1 S1 #1 N1 #5 C5 32 18 58 37 0 -151.082 0.000 0.000 0.000 0.000 O2 S1 #1 N1 #5 C1 32 18 58 37 0 151.082 0.000 0.000 0.000 0.000 O2 S1 #1 N1 #5 C5 32 18 58 37 0 -30.853 0.000 0.000 0.000 0.000 O3 S1 #1 N1 #5 C1 32 18 58 37 0 -89.032 0.000 0.000 0.000 0.000 O3 S1 #1 N1 #5 C5 32 18 58 37 0 89.033 0.000 0.000 0.000 0.000 N1 C1 #6 C2 #7 C3 58 37 37 37 0 -0.425 0.000 0.000 7.000 0.000 N1 C1 #6 C2 #7 H2 58 37 37 5 0 179.749 0.000 0.000 7.000 0.000 N1 C5 #10 C4 #9 C3 58 37 37 37 0 0.424 0.000 0.000 7.000 0.000 N1 C5 #10 C4 #9 H4 58 37 37 5 0 -179.744 0.000 0.000 7.000 0.000 C1 N1 #5 C5 #10 C4 37 58 37 37 0 -1.108 0.002 0.000 6.000 0.000 C1 N1 #5 C5 #10 H5 37 58 37 5 0 178.772 0.003 0.000 6.000 0.000 C1 C2 #7 C3 #8 C4 37 37 37 37 0 -0.222 0.000 0.000 7.000 0.000 C1 C2 #7 C3 #8 H3 37 37 37 5 0 -179.939 0.000 0.000 7.000 0.000 C2 C1 #6 N1 #5 C5 37 37 58 37 0 1.109 0.002 0.000 6.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 0.222 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 H4 37 37 37 5 0 -179.609 0.000 0.000 7.000 0.000 C3 C2 #7 C1 #6 H1 37 37 37 5 0 179.449 0.001 0.000 7.000 0.000 C3 C4 #9 C5 #10 H5 37 37 37 5 0 -179.449 0.001 0.000 7.000 0.000 C4 C3 #8 C2 #7 H2 37 37 37 5 0 179.603 0.000 0.000 7.000 0.000 C5 N1 #5 C1 #6 H1 37 58 37 5 0 -178.772 0.003 0.000 6.000 0.000 C5 C4 #9 C3 #8 H3 37 37 37 5 0 179.940 0.000 0.000 7.000 0.000 H1 C1 #6 C2 #7 H2 5 37 37 5 0 -0.377 0.000 0.000 7.000 0.000 H2 C2 #7 C3 #8 H3 5 37 37 5 0 -0.114 0.000 0.000 7.000 0.000 H3 C3 #8 C4 #9 H4 5 37 37 5 0 0.109 0.000 0.000 7.000 0.000 H4 C4 #9 C5 #10 H5 5 37 37 5 0 0.383 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0190 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -62.792 17.107 31.308 -14.201 -79.899 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #6 O1 #2 2.869 1.519 2.544 -1.025 -14.701 3.955 0.064 C1 #6 O2 #3 3.747 -0.056 0.128 -0.183 -11.304 3.955 0.064 C1 #6 O3 #4 3.299 0.166 0.585 -0.419 -12.815 3.955 0.064 C2 #7 S1 #1 4.049 -0.133 0.156 -0.289 -16.586 4.100 0.133 C2 #7 O1 #2 4.232 -0.056 0.027 -0.083 9.500 3.955 0.064 C2 #7 O3 #4 4.523 -0.042 0.011 -0.053 8.896 3.955 0.064 C3 #8 S1 #1 4.568 -0.099 0.033 -0.131 -19.630 4.100 0.133 C3 #8 N1 #5 2.742 2.659 4.071 -1.412 1.231 3.975 0.064 C4 #9 S1 #1 4.049 -0.133 0.156 -0.289 -16.586 4.100 0.133 C4 #9 O2 #3 4.232 -0.056 0.027 -0.083 9.499 3.955 0.064 C4 #9 O3 #4 4.523 -0.042 0.011 -0.053 8.896 3.955 0.064 C4 #9 C1 #6 2.753 4.569 6.605 -2.036 -2.812 4.193 0.068 C5 #10 O1 #2 3.747 -0.056 0.128 -0.183 -11.303 3.955 0.064 C5 #10 O2 #3 2.869 1.519 2.545 -1.025 -14.701 3.955 0.064 C5 #10 O3 #4 3.299 0.167 0.585 -0.419 -12.816 3.955 0.064 C5 #10 C2 #7 2.753 4.570 6.606 -2.036 -2.812 4.193 0.068 H1 #11 S1 #1 2.792 0.629 1.237 -0.608 23.923 3.643 0.054 H1 #11 O1 #2 2.436 0.840 1.399 -0.559 -16.360 3.368 0.034 H1 #11 O3 #4 3.293 -0.034 0.046 -0.080 -12.170 3.368 0.034 H1 #11 C3 #8 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H1 #11 C4 #9 3.837 -0.024 0.021 -0.046 -1.922 3.793 0.025 H1 #11 C5 #10 3.305 0.014 0.135 -0.121 2.350 3.793 0.025 H2 #12 N1 #5 3.350 -0.033 0.041 -0.073 -1.011 3.409 0.033 H2 #12 C4 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H2 #12 C5 #10 3.840 -0.024 0.021 -0.045 2.702 3.793 0.025 H2 #12 H1 #11 2.526 0.033 0.156 -0.124 2.175 2.970 0.022 H3 #13 C1 #6 3.391 -0.003 0.099 -0.102 2.291 3.793 0.025 H3 #13 C5 #10 3.391 -0.003 0.099 -0.102 2.291 3.793 0.025 H3 #13 H2 #12 2.495 0.047 0.181 -0.134 2.202 2.970 0.022 H4 #14 N1 #5 3.350 -0.033 0.041 -0.073 -1.011 3.409 0.033 H4 #14 C1 #6 3.840 -0.024 0.021 -0.045 2.702 3.793 0.025 H4 #14 C2 #7 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H4 #14 H3 #13 2.495 0.047 0.181 -0.134 2.202 2.970 0.022 H5 #15 S1 #1 2.792 0.629 1.237 -0.608 23.924 3.643 0.054 H5 #15 O2 #3 2.436 0.840 1.399 -0.559 -16.361 3.368 0.034 H5 #15 O3 #4 3.293 -0.034 0.046 -0.080 -12.170 3.368 0.034 H5 #15 C1 #6 3.305 0.014 0.135 -0.121 2.350 3.793 0.025 H5 #15 C2 #7 3.837 -0.024 0.021 -0.046 -1.922 3.793 0.025 H5 #15 C3 #8 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H5 #15 H4 #14 2.526 0.033 0.156 -0.124 2.175 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,9-DIMETHYL-2,5,6,7-TETRAHYDROFURO(2,3-B)INDOLIZIN-2-ONE 981051415 New Structure Name/Conformational Index: GAKGOO RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 7 SUBRING 2 has 4 PI electrons PI PAIR ON SP2-N 7 SUBRING 3 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=O C2 #2 COO O2 #3 O=CO C3 #4 C=C C31 #5 CR C32 #6 C=C N4 #7 NC=C C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 C=C C81 #12 C=C C9 #13 C=C C91 #14 CR C92 #15 C=C H311 #16 HC H312 #17 HC H313 #18 HC H51 #19 HC H52 #20 HC H61 #21 HC H62 #22 HC H71 #23 HC H72 #24 HC H8 #25 HC H911 #26 HC H912 #27 HC H913 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C2 #2 3 O2 #3 7 C3 #4 2 C31 #5 1 C32 #6 2 N4 #7 40 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 2 C81 #12 2 C9 #13 2 C91 #14 1 C92 #15 2 H311 #16 5 H312 #17 5 H313 #18 5 H51 #19 5 H52 #20 5 H61 #21 5 H62 #22 5 H71 #23 5 H72 #24 5 H8 #25 5 H911 #26 5 H912 #27 5 H913 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C2 #2 0.000 O2 #3 0.000 C3 #4 0.000 C31 #5 0.000 C32 #6 0.000 N4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C81 #12 0.000 C9 #13 0.000 C91 #14 0.000 C92 #15 0.000 H311 #16 0.000 H312 #17 0.000 H313 #18 0.000 H51 #19 0.000 H52 #20 0.000 H61 #21 0.000 H62 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.000 H911 #26 0.000 H912 #27 0.000 H913 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.227 C2 #2 0.706 O2 #3 -0.570 C3 #4 -0.124 C31 #5 0.138 C32 #6 0.100 N4 #7 -0.569 C5 #8 0.369 C6 #9 0.000 C7 #10 0.138 C8 #11 -0.288 C81 #12 0.100 C9 #13 -0.138 C91 #14 0.138 C92 #15 0.077 H311 #16 0.000 H312 #17 0.000 H313 #18 0.000 H51 #19 0.000 H52 #20 0.000 H61 #21 0.000 H62 #22 0.000 H71 #23 0.000 H72 #24 0.000 H8 #25 0.150 H911 #26 0.000 H912 #27 0.000 H913 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 2.67702 Bond Stretching 2.34189 Angle Bending 39.17165 Out-of-Plane Bending -0.03605 Stretch-Bend -1.05146 Bond Torsion Rotatable Bonds -2.93535 Ring Bonds -8.15405 Total Torsion -11.08940 Nonbonded vdW Repulsion 34.19318 vdW Attraction -23.07098 Net vdW 11.12220 Electrostatic -37.78182 RMS gradient = 3.22E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #2 6 3 0 1.383 1.355 0.028 0.314 5.801 O1 #1 C92 #15 6 2 0 1.353 1.373 -0.020 0.168 5.520 C2 #2 O2 #3 3 7 0 1.223 1.222 0.001 0.001 12.950 C2 #2 C3 #4 3 2 1 1.482 1.468 0.014 0.061 4.565 C3 #4 C31 #5 2 1 0 1.473 1.482 -0.009 0.025 4.539 C3 #4 C32 #6 2 2 0 1.318 1.333 -0.015 0.154 9.505 C31 #5 H311 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C31 #5 H312 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C31 #5 H313 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C32 #6 N4 #7 2 40 0 1.367 1.370 -0.003 0.005 6.110 C32 #6 C92 #15 2 2 1 1.420 1.430 -0.010 0.042 5.310 N4 #7 C5 #8 40 1 0 1.451 1.446 0.005 0.007 4.922 N4 #7 C81 #12 40 2 0 1.402 1.370 0.032 0.425 6.110 C5 #8 C6 #9 1 1 0 1.533 1.508 0.025 0.188 4.258 C5 #8 H51 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #8 H52 #20 1 5 0 1.097 1.093 0.004 0.004 4.766 C6 #9 C7 #10 1 1 0 1.538 1.508 0.030 0.255 4.258 C6 #9 H61 #21 1 5 0 1.098 1.093 0.005 0.010 4.766 C6 #9 H62 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 C8 #11 1 2 0 1.504 1.482 0.022 0.151 4.539 C7 #10 H71 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #10 H72 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #11 C81 #12 2 2 0 1.337 1.333 0.004 0.012 9.505 C8 #11 H8 #25 2 5 0 1.084 1.083 0.001 0.001 5.170 C81 #12 C9 #13 2 2 1 1.465 1.430 0.035 0.441 5.310 C9 #13 C91 #14 2 1 0 1.481 1.482 -0.001 0.001 4.539 C9 #13 C92 #15 2 2 0 1.342 1.333 0.009 0.060 9.505 C91 #14 H911 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C91 #14 H912 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C91 #14 H913 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.3419 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 C92 3 6 2 0 101.457 98.438 3.019 0.131 0.671 O1 C2 #2 O2 6 3 7 0 124.051 124.425 -0.374 0.004 1.155 O1 C2 #2 C3 6 3 2 1 112.669 106.510 6.159 0.742 0.932 O2 C2 #2 C3 7 3 2 1 123.280 122.623 0.657 0.009 0.936 C2 C3 #4 C31 3 2 1 1 123.273 116.104 7.169 0.747 0.698 C2 C3 #4 C32 3 2 2 1 103.512 111.297 -7.785 0.763 0.545 C31 C3 #4 C32 1 2 2 0 133.215 122.141 11.074 1.667 0.672 C3 C31 #5 H311 2 1 5 0 111.830 110.292 1.538 0.032 0.632 C3 C31 #5 H312 2 1 5 0 110.518 110.292 0.226 0.001 0.632 C3 C31 #5 H313 2 1 5 0 110.528 110.292 0.236 0.001 0.632 H311 C31 #5 H312 5 1 5 0 107.681 108.836 -1.155 0.015 0.516 H311 C31 #5 H313 5 1 5 0 107.838 108.836 -0.998 0.011 0.516 H312 C31 #5 H313 5 1 5 0 108.315 108.836 -0.521 0.003 0.516 C3 C32 #6 N4 2 2 40 0 144.009 126.830 17.179 4.401 0.773 C3 C32 #6 C92 2 2 2 1 108.547 121.550 -13.003 3.020 0.747 N4 C32 #6 C92 40 2 2 1 107.440 120.132 -12.692 3.752 0.976 C32 N4 #7 C5 2 40 1 0 128.587 118.873 9.714 1.924 0.998 C32 N4 #7 C81 2 40 2 0 108.332 120.651 -12.319 3.602 0.997 C5 N4 #7 C81 1 40 2 0 121.749 118.873 2.876 0.177 0.998 N4 C5 #8 C6 40 1 1 0 109.282 108.678 0.604 0.009 1.130 N4 C5 #8 H51 40 1 5 0 110.860 109.870 0.990 0.015 0.719 N4 C5 #8 H52 40 1 5 0 109.685 109.870 -0.185 0.001 0.719 C6 C5 #8 H51 1 1 5 0 109.082 110.549 -1.467 0.030 0.636 C6 C5 #8 H52 1 1 5 0 110.041 110.549 -0.508 0.004 0.636 H51 C5 #8 H52 5 1 5 0 107.874 108.836 -0.962 0.011 0.516 C5 C6 #9 C7 1 1 1 0 112.486 109.608 2.878 0.151 0.851 C5 C6 #9 H61 1 1 5 0 108.764 110.549 -1.785 0.045 0.636 C5 C6 #9 H62 1 1 5 0 110.110 110.549 -0.439 0.003 0.636 C7 C6 #9 H61 1 1 5 0 108.585 110.549 -1.964 0.055 0.636 C7 C6 #9 H62 1 1 5 0 109.943 110.549 -0.606 0.005 0.636 H61 C6 #9 H62 5 1 5 0 106.769 108.836 -2.067 0.049 0.516 C6 C7 #10 C8 1 1 2 0 113.060 109.445 3.615 0.206 0.736 C6 C7 #10 H71 1 1 5 0 109.827 110.549 -0.722 0.007 0.636 C6 C7 #10 H72 1 1 5 0 108.800 110.549 -1.749 0.043 0.636 C8 C7 #10 H71 2 1 5 0 108.543 110.292 -1.749 0.043 0.632 C8 C7 #10 H72 2 1 5 0 109.287 110.292 -1.005 0.014 0.632 H71 C7 #10 H72 5 1 5 0 107.154 108.836 -1.682 0.032 0.516 C7 C8 #11 C81 1 2 2 0 119.871 122.141 -2.270 0.077 0.672 C7 C8 #11 H8 1 2 5 0 118.555 120.108 -1.553 0.024 0.446 C81 C8 #11 H8 2 2 5 0 121.567 121.004 0.563 0.004 0.535 N4 C81 #12 C8 40 2 2 0 123.386 126.830 -3.444 0.206 0.773 N4 C81 #12 C9 40 2 2 1 107.630 120.132 -12.502 3.636 0.976 C8 C81 #12 C9 2 2 2 1 128.963 121.550 7.413 0.853 0.747 C81 C9 #13 C91 2 2 1 1 125.598 116.929 8.669 1.059 0.684 C81 C9 #13 C92 2 2 2 1 105.375 121.550 -16.175 4.768 0.747 C91 C9 #13 C92 1 2 2 0 129.022 122.141 6.881 0.664 0.672 C9 C91 #14 H911 2 1 5 0 111.383 110.292 1.091 0.016 0.632 C9 C91 #14 H912 2 1 5 0 110.734 110.292 0.442 0.003 0.632 C9 C91 #14 H913 2 1 5 0 110.668 110.292 0.376 0.002 0.632 H911 C91 #14 H912 5 1 5 0 107.719 108.836 -1.117 0.014 0.516 H911 C91 #14 H913 5 1 5 0 107.720 108.836 -1.116 0.014 0.516 H912 C91 #14 H913 5 1 5 0 108.492 108.836 -0.344 0.001 0.516 O1 C92 #15 C32 6 2 2 1 113.807 114.538 -0.731 0.014 1.204 O1 C92 #15 C9 6 2 2 0 135.026 121.267 13.759 4.190 1.117 C32 C92 #15 C9 2 2 2 1 111.150 121.550 -10.400 1.900 0.747 TOTAL ANGLE STRAIN ENERGY = 39.1717 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 C92 3 6 2 0 101.457 3.019 0.028 0.011 0.052 C92 O1 #1 C2 2 6 3 0 101.457 3.019 -0.020 0.035 -0.228 O1 C2 #2 O2 6 3 7 0 124.051 -0.374 0.028 -0.013 0.494 O2 C2 #2 O1 7 3 6 0 124.051 -0.374 0.001 0.000 0.578 O1 C2 #2 C3 6 3 2 1 112.669 6.159 0.028 0.206 0.473 C3 C2 #2 O1 2 3 6 1 112.669 6.159 0.014 0.092 0.429 O2 C2 #2 C3 7 3 2 1 123.280 0.657 0.001 0.001 0.794 C3 C2 #2 O2 2 3 7 1 123.280 0.657 0.014 0.005 0.214 C2 C3 #4 C31 3 2 1 2 123.273 7.169 0.014 0.073 0.292 C31 C3 #4 C2 1 2 3 2 123.273 7.169 -0.009 -0.038 0.244 C2 C3 #4 C32 3 2 2 2 103.512 -7.785 0.014 -0.030 0.112 C32 C3 #4 C2 2 2 3 2 103.512 -7.785 -0.015 0.045 0.155 C31 C3 #4 C32 1 2 2 0 133.215 11.074 -0.009 -0.049 0.203 C32 C3 #4 C31 2 2 1 0 133.215 11.074 -0.015 -0.085 0.207 C3 C31 #5 H311 2 1 5 0 111.830 1.538 -0.009 -0.008 0.234 H311 C31 #5 C3 5 1 2 0 111.830 1.538 0.000 0.000 0.088 C3 C31 #5 H312 2 1 5 0 110.518 0.226 -0.009 -0.001 0.234 H312 C31 #5 C3 5 1 2 0 110.518 0.226 0.002 0.000 0.088 C3 C31 #5 H313 2 1 5 0 110.528 0.236 -0.009 -0.001 0.234 H313 C31 #5 C3 5 1 2 0 110.528 0.236 0.002 0.000 0.088 H311 C31 #5 H312 5 1 5 0 107.681 -1.155 0.000 0.000 0.115 H312 C31 #5 H311 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115 H311 C31 #5 H313 5 1 5 0 107.838 -0.998 0.000 0.000 0.115 H313 C31 #5 H311 5 1 5 0 107.838 -0.998 0.002 0.000 0.115 H312 C31 #5 H313 5 1 5 0 108.315 -0.521 0.002 0.000 0.115 H313 C31 #5 H312 5 1 5 0 108.315 -0.521 0.002 0.000 0.115 C3 C32 #6 N4 2 2 40 0 144.009 17.179 -0.015 -0.185 0.289 N4 C32 #6 C3 40 2 2 0 144.009 17.179 -0.003 -0.054 0.390 C3 C32 #6 C92 2 2 2 1 108.547 -13.003 -0.015 0.106 0.219 C92 C32 #6 C3 2 2 2 1 108.547 -13.003 -0.010 0.085 0.250 N4 C32 #6 C92 40 2 2 1 107.440 -12.692 -0.003 0.031 0.300 C92 C32 #6 N4 2 2 40 1 107.440 -12.692 -0.010 0.099 0.300 C32 N4 #7 C5 2 40 1 0 128.587 9.714 -0.003 -0.023 0.300 C5 N4 #7 C32 1 40 2 0 128.587 9.714 0.005 0.033 0.300 C32 N4 #7 C81 2 40 2 0 108.332 -12.319 -0.003 0.030 0.300 C81 N4 #7 C32 2 40 2 0 108.332 -12.319 0.032 -0.298 0.300 C5 N4 #7 C81 1 40 2 0 121.749 2.876 0.005 0.010 0.300 C81 N4 #7 C5 2 40 1 0 121.749 2.876 0.032 0.070 0.300 N4 C5 #8 C6 40 1 1 0 109.282 0.604 0.005 0.002 0.300 C6 C5 #8 N4 1 1 40 0 109.282 0.604 0.025 0.012 0.300 N4 C5 #8 H51 40 1 5 0 110.860 0.990 0.005 0.004 0.335 H51 C5 #8 N4 5 1 40 0 110.860 0.990 0.002 0.000 0.023 N4 C5 #8 H52 40 1 5 0 109.685 -0.185 0.005 -0.001 0.335 H52 C5 #8 N4 5 1 40 0 109.685 -0.185 0.004 0.000 0.023 C6 C5 #8 H51 1 1 5 0 109.082 -1.467 0.025 -0.021 0.227 H51 C5 #8 C6 5 1 1 0 109.082 -1.467 0.002 -0.001 0.070 C6 C5 #8 H52 1 1 5 0 110.041 -0.508 0.025 -0.007 0.227 H52 C5 #8 C6 5 1 1 0 110.041 -0.508 0.004 0.000 0.070 H51 C5 #8 H52 5 1 5 0 107.874 -0.962 0.002 -0.001 0.115 H52 C5 #8 H51 5 1 5 0 107.874 -0.962 0.004 -0.001 0.115 C5 C6 #9 C7 1 1 1 0 112.486 2.878 0.025 0.038 0.206 C7 C6 #9 C5 1 1 1 0 112.486 2.878 0.030 0.044 0.206 C5 C6 #9 H61 1 1 5 0 108.764 -1.785 0.025 -0.026 0.227 H61 C6 #9 C5 5 1 1 0 108.764 -1.785 0.005 -0.002 0.070 C5 C6 #9 H62 1 1 5 0 110.110 -0.439 0.025 -0.006 0.227 H62 C6 #9 C5 5 1 1 0 110.110 -0.439 0.003 0.000 0.070 C7 C6 #9 H61 1 1 5 0 108.585 -1.964 0.030 -0.033 0.227 H61 C6 #9 C7 5 1 1 0 108.585 -1.964 0.005 -0.002 0.070 C7 C6 #9 H62 1 1 5 0 109.943 -0.606 0.030 -0.010 0.227 H62 C6 #9 C7 5 1 1 0 109.943 -0.606 0.003 0.000 0.070 H61 C6 #9 H62 5 1 5 0 106.769 -2.067 0.005 -0.003 0.115 H62 C6 #9 H61 5 1 5 0 106.769 -2.067 0.003 -0.002 0.115 C6 C7 #10 C8 1 1 2 0 113.060 3.615 0.030 0.037 0.136 C8 C7 #10 C6 2 1 1 0 113.060 3.615 0.022 0.039 0.197 C6 C7 #10 H71 1 1 5 0 109.827 -0.722 0.030 -0.012 0.227 H71 C7 #10 C6 5 1 1 0 109.827 -0.722 0.003 0.000 0.070 C6 C7 #10 H72 1 1 5 0 108.800 -1.749 0.030 -0.030 0.227 H72 C7 #10 C6 5 1 1 0 108.800 -1.749 0.003 -0.001 0.070 C8 C7 #10 H71 2 1 5 0 108.543 -1.749 0.022 -0.023 0.234 H71 C7 #10 C8 5 1 2 0 108.543 -1.749 0.003 -0.001 0.088 C8 C7 #10 H72 2 1 5 0 109.287 -1.005 0.022 -0.013 0.234 H72 C7 #10 C8 5 1 2 0 109.287 -1.005 0.003 -0.001 0.088 H71 C7 #10 H72 5 1 5 0 107.154 -1.682 0.003 -0.002 0.115 H72 C7 #10 H71 5 1 5 0 107.154 -1.682 0.003 -0.001 0.115 C7 C8 #11 C81 1 2 2 0 119.871 -2.270 0.022 -0.025 0.203 C81 C8 #11 C7 2 2 1 0 119.871 -2.270 0.004 -0.005 0.207 C7 C8 #11 H8 1 2 5 0 118.555 -1.553 0.022 -0.018 0.215 H8 C8 #11 C7 5 2 1 0 118.555 -1.553 0.001 -0.001 0.128 C81 C8 #11 H8 2 2 5 0 121.567 0.563 0.004 0.001 0.207 H8 C8 #11 C81 5 2 2 0 121.567 0.563 0.001 0.000 0.157 N4 C81 #12 C8 40 2 2 0 123.386 -3.444 0.032 -0.108 0.390 C8 C81 #12 N4 2 2 40 0 123.386 -3.444 0.004 -0.011 0.289 N4 C81 #12 C9 40 2 2 1 107.630 -12.502 0.032 -0.302 0.300 C9 C81 #12 N4 2 2 40 1 107.630 -12.502 0.035 -0.332 0.300 C8 C81 #12 C9 2 2 2 1 128.963 7.413 0.004 0.017 0.219 C9 C81 #12 C8 2 2 2 1 128.963 7.413 0.035 0.164 0.250 C81 C9 #13 C91 2 2 1 2 125.598 8.669 0.035 0.206 0.269 C91 C9 #13 C81 1 2 2 2 125.598 8.669 -0.001 -0.007 0.222 C81 C9 #13 C92 2 2 2 1 105.375 -16.175 0.035 -0.357 0.250 C92 C9 #13 C81 2 2 2 1 105.375 -16.175 0.009 -0.084 0.219 C91 C9 #13 C92 1 2 2 0 129.022 6.881 -0.001 -0.005 0.203 C92 C9 #13 C91 2 2 1 0 129.022 6.881 0.009 0.034 0.207 C9 C91 #14 H911 2 1 5 0 111.383 1.091 -0.001 -0.001 0.234 H911 C91 #14 C9 5 1 2 0 111.383 1.091 0.002 0.000 0.088 C9 C91 #14 H912 2 1 5 0 110.734 0.442 -0.001 0.000 0.234 H912 C91 #14 C9 5 1 2 0 110.734 0.442 0.002 0.000 0.088 C9 C91 #14 H913 2 1 5 0 110.668 0.376 -0.001 0.000 0.234 H913 C91 #14 C9 5 1 2 0 110.668 0.376 0.002 0.000 0.088 H911 C91 #14 H912 5 1 5 0 107.719 -1.117 0.002 -0.001 0.115 H912 C91 #14 H911 5 1 5 0 107.719 -1.117 0.002 -0.001 0.115 H911 C91 #14 H913 5 1 5 0 107.720 -1.116 0.002 -0.001 0.115 H913 C91 #14 H911 5 1 5 0 107.720 -1.116 0.002 -0.001 0.115 H912 C91 #14 H913 5 1 5 0 108.492 -0.344 0.002 0.000 0.115 H913 C91 #14 H912 5 1 5 0 108.492 -0.344 0.002 0.000 0.115 O1 C92 #15 C32 6 2 2 1 113.807 -0.731 -0.020 0.011 0.300 C32 C92 #15 O1 2 2 6 1 113.807 -0.731 -0.010 0.006 0.300 O1 C92 #15 C9 6 2 2 0 135.026 13.759 -0.020 -0.402 0.576 C9 C92 #15 O1 2 2 6 0 135.026 13.759 0.009 0.039 0.118 C32 C92 #15 C9 2 2 2 1 111.150 -10.400 -0.010 0.068 0.250 C9 C92 #15 C32 2 2 2 1 111.150 -10.400 0.009 -0.054 0.219 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0515 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C2 O2 C3 #4 6 3 7 2 -0.062 0.000 0.127 O1 C2 C3 O2 #3 6 3 2 7 0.000 0.000 0.127 O2 C2 C3 O1 #1 7 3 2 6 -0.062 0.000 0.127 C2 C3 C31 C32 #6 3 2 1 2 0.000 0.000 0.026 C2 C3 C32 C31 #5 3 2 2 1 0.000 0.000 0.026 C31 C3 C32 C2 #2 1 2 2 3 0.000 0.000 0.026 C3 C32 N4 C92 #15 2 2 40 2 -0.850 0.000 0.020 C3 C32 C92 N4 #7 2 2 2 40 0.527 0.000 0.020 N4 C32 C92 C3 #4 40 2 2 2 -0.523 0.000 0.020 C32 N4 C5 C81 #12 2 40 1 2 -12.523 -0.017 -0.005 C32 N4 C81 C5 #8 2 40 2 1 10.286 -0.012 -0.005 C5 N4 C81 C32 #6 1 40 2 2 -11.497 -0.014 -0.005 C7 C8 C81 H8 #25 1 2 2 5 0.851 0.000 0.013 C7 C8 H8 C81 #12 1 2 5 2 -0.840 0.000 0.013 C81 C8 H8 C7 #10 2 2 5 1 0.866 0.000 0.013 N4 C81 C8 C9 #13 40 2 2 2 -1.470 0.001 0.020 N4 C81 C9 C8 #11 40 2 2 2 1.288 0.001 0.020 C8 C81 C9 N4 #7 2 2 2 40 -1.579 0.001 0.020 C81 C9 C91 C92 #15 2 2 1 2 -0.780 0.000 0.027 C81 C9 C92 C91 #14 2 2 2 1 0.658 0.000 0.027 C91 C9 C92 C81 #12 1 2 2 2 -0.816 0.000 0.027 O1 C92 C32 C9 #13 6 2 2 2 -1.186 0.001 0.020 O1 C92 C9 C32 #6 6 2 2 2 1.535 0.001 0.020 C32 C92 C9 O1 #1 2 2 2 6 -1.163 0.001 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0360 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #2 C3 #4 C31 6 3 2 1 1 -179.707 0.000 -0.211 1.925 -0.131 O1 C2 #2 C3 #4 C32 6 3 2 2 1 0.292 -0.143 -0.143 1.466 0.000 O1 C92 #15 C32 #6 C3 6 2 2 2 1 0.960 0.001 0.000 1.800 0.000 O1 C92 #15 C32 #6 N4 6 2 2 40 1 -179.592 0.000 0.000 1.800 0.000 O1 C92 #15 C9 #13 C81 6 2 2 2 0 -178.371 0.010 0.000 12.000 0.000 O1 C92 #15 C9 #13 C91 6 2 2 1 0 0.782 0.002 0.000 12.000 0.000 C2 O1 #1 C92 #15 C32 3 6 2 2 2 -0.708 0.001 0.000 3.600 0.000 C2 O1 #1 C92 #15 C9 3 6 2 2 0 177.615 0.002 -1.712 2.596 -0.330 C2 C3 #4 C31 #5 H311 3 2 1 5 2 178.552 0.000 0.000 0.000 -0.108 C2 C3 #4 C31 #5 H312 3 2 1 5 2 58.602 0.000 0.000 0.000 -0.108 C2 C3 #4 C31 #5 H313 3 2 1 5 2 -61.292 0.000 0.000 0.000 -0.108 C2 C3 #4 C32 #6 N4 3 2 2 40 0 -179.795 0.000 0.000 12.000 0.000 C2 C3 #4 C32 #6 C92 3 2 2 2 0 -0.691 0.002 0.000 12.000 0.000 O2 C2 #2 O1 #1 C92 7 3 6 2 0 -179.678 0.000 -0.168 6.572 -0.151 O2 C2 #2 C3 #4 C31 7 3 2 1 1 0.225 -0.719 -0.401 2.028 -0.318 O2 C2 #2 C3 #4 C32 7 3 2 2 1 -179.775 0.000 0.362 1.978 0.000 C3 C2 #2 O1 #1 C92 2 3 6 2 2 0.254 0.000 0.000 5.500 0.000 C3 C32 #6 N4 #7 C5 2 2 40 1 0 9.651 0.104 0.000 3.700 0.000 C3 C32 #6 N4 #7 C81 2 2 40 2 0 176.447 0.014 0.000 3.700 0.000 C3 C32 #6 C92 #15 C9 2 2 2 2 1 -177.768 0.005 0.094 1.621 0.877 C31 C3 #4 C32 #6 N4 1 2 2 40 0 0.204 0.000 0.000 12.000 0.000 C31 C3 #4 C32 #6 C92 1 2 2 2 0 179.308 0.002 0.000 12.000 0.000 C32 C3 #4 C31 #5 H311 2 2 1 5 0 -1.447 -0.034 0.501 -0.410 -0.535 C32 C3 #4 C31 #5 H312 2 2 1 5 0 -121.397 -0.713 0.501 -0.410 -0.535 C32 C3 #4 C31 #5 H313 2 2 1 5 0 118.709 -0.720 0.501 -0.410 -0.535 C32 N4 #7 C5 #8 C6 2 40 1 1 0 -161.062 0.057 0.000 0.000 0.250 C32 N4 #7 C5 #8 H51 2 40 1 5 0 -40.800 0.058 0.000 0.000 0.250 C32 N4 #7 C5 #8 H52 2 40 1 5 0 78.224 0.053 0.000 0.000 0.250 C32 N4 #7 C81 #12 C8 2 40 2 2 0 -175.783 0.020 0.000 3.700 0.000 C32 N4 #7 C81 #12 C9 2 40 2 2 2 2.674 0.008 0.000 3.600 0.000 C32 C92 #15 C9 #13 C81 2 2 2 2 0 -0.017 0.000 0.000 12.000 0.000 C32 C92 #15 C9 #13 C91 2 2 2 1 0 179.136 0.003 0.000 12.000 0.000 N4 C32 #6 C92 #15 C9 40 2 2 2 1 1.680 0.002 0.000 1.800 0.000 N4 C5 #8 C6 #9 C7 40 1 1 1 0 -50.589 0.018 0.000 0.000 0.300 N4 C5 #8 C6 #9 H61 40 1 1 5 0 69.737 0.019 0.000 0.000 0.300 N4 C5 #8 C6 #9 H62 40 1 1 5 0 -173.592 0.008 0.000 0.000 0.300 N4 C81 #12 C8 #11 C7 40 2 2 1 0 -1.124 0.005 0.000 12.000 0.000 N4 C81 #12 C8 #11 H8 40 2 2 5 0 177.877 0.016 0.000 12.000 0.000 N4 C81 #12 C9 #13 C91 40 2 2 1 1 179.198 0.000 0.000 1.800 0.000 N4 C81 #12 C9 #13 C92 40 2 2 2 1 -1.611 0.001 0.000 1.800 0.000 C5 N4 #7 C32 #6 C92 1 40 2 2 2 -169.458 0.121 0.000 3.600 0.000 C5 N4 #7 C81 #12 C8 1 40 2 2 0 -7.904 0.070 0.000 3.700 0.000 C5 N4 #7 C81 #12 C9 1 40 2 2 2 170.553 0.097 0.000 3.600 0.000 C5 C6 #9 C7 #10 C8 1 1 1 2 0 43.865 0.055 -0.295 0.438 0.584 C5 C6 #9 C7 #10 H71 1 1 1 5 0 -77.528 -0.160 0.639 -0.630 0.264 C5 C6 #9 C7 #10 H72 1 1 1 5 0 165.476 0.007 0.639 -0.630 0.264 C6 C5 #8 N4 #7 C81 1 1 40 2 0 33.711 0.101 0.000 0.000 0.250 C6 C7 #10 C8 #11 C81 1 1 2 2 0 -17.728 -0.961 -0.494 0.274 -0.630 C6 C7 #10 C8 #11 H8 1 1 2 5 0 163.241 0.066 0.075 0.000 0.358 C7 C6 #9 C5 #8 H51 1 1 1 5 0 -171.936 0.002 0.639 -0.630 0.264 C7 C6 #9 C5 #8 H52 1 1 1 5 0 69.907 -0.109 0.639 -0.630 0.264 C7 C8 #11 C81 #12 C9 1 2 2 2 0 -179.233 0.002 0.000 12.000 0.000 C8 C7 #10 C6 #9 H61 2 1 1 5 0 -76.564 -0.166 0.321 -0.411 0.144 C8 C7 #10 C6 #9 H62 2 1 1 5 0 166.961 -0.001 0.321 -0.411 0.144 C8 C81 #12 C9 #13 C91 2 2 2 1 1 -2.458 -0.723 -0.418 2.089 -0.310 C8 C81 #12 C9 #13 C92 2 2 2 2 1 176.733 0.012 0.094 1.621 0.877 C81 N4 #7 C32 #6 C92 2 40 2 2 2 -2.663 0.008 0.000 3.600 0.000 C81 N4 #7 C5 #8 H51 2 40 1 5 0 153.974 0.099 0.000 0.000 0.250 C81 N4 #7 C5 #8 H52 2 40 1 5 0 -87.003 0.105 0.000 0.000 0.250 C81 C8 #11 C7 #10 H71 2 2 1 5 0 104.387 -0.647 0.501 -0.410 -0.535 C81 C8 #11 C7 #10 H72 2 2 1 5 0 -139.063 -0.527 0.501 -0.410 -0.535 C81 C9 #13 C91 #14 H911 2 2 1 5 2 179.733 0.000 0.000 0.000 0.055 C81 C9 #13 C91 #14 H912 2 2 1 5 2 59.886 0.000 0.000 0.000 0.055 C81 C9 #13 C91 #14 H913 2 2 1 5 2 -60.462 0.000 0.000 0.000 0.055 C9 C81 #12 C8 #11 H8 2 2 2 5 0 -0.232 0.000 0.000 12.000 0.000 C92 C9 #13 C91 #14 H911 2 2 1 5 0 0.737 -0.034 0.501 -0.410 -0.535 C92 C9 #13 C91 #14 H912 2 2 1 5 0 -119.110 -0.719 0.501 -0.410 -0.535 C92 C9 #13 C91 #14 H913 2 2 1 5 0 120.542 -0.716 0.501 -0.410 -0.535 H51 C5 #8 C6 #9 H61 5 1 1 5 0 -51.610 -0.606 0.284 -1.386 0.314 H51 C5 #8 C6 #9 H62 5 1 1 5 0 65.062 -0.932 0.284 -1.386 0.314 H52 C5 #8 C6 #9 H61 5 1 1 5 0 -169.767 -0.019 0.284 -1.386 0.314 H52 C5 #8 C6 #9 H62 5 1 1 5 0 -53.095 -0.649 0.284 -1.386 0.314 H61 C6 #9 C7 #10 H71 5 1 1 5 0 162.042 -0.060 0.284 -1.386 0.314 H61 C6 #9 C7 #10 H72 5 1 1 5 0 45.046 -0.406 0.284 -1.386 0.314 H62 C6 #9 C7 #10 H71 5 1 1 5 0 45.567 -0.423 0.284 -1.386 0.314 H62 C6 #9 C7 #10 H72 5 1 1 5 0 -71.429 -1.031 0.284 -1.386 0.314 H71 C7 #10 C8 #11 H8 5 1 2 5 0 -74.644 -0.514 -0.523 -0.228 0.208 H72 C7 #10 C8 #11 H8 5 1 2 5 0 41.905 -0.515 -0.523 -0.228 0.208 TOTAL TORSION STRAIN ENERGY = -11.0894 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -29.595 11.122 34.193 -23.071 -37.782 -2.935 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C31 #5 O1 #1 3.776 -0.068 0.067 -0.135 -2.039 3.771 0.068 C31 #5 O2 #3 2.969 0.465 1.068 -0.603 -6.499 3.747 0.067 C32 #6 O2 #3 3.371 0.061 0.384 -0.323 -4.150 3.916 0.061 N4 #7 O1 #1 3.479 -0.051 0.178 -0.229 9.105 3.742 0.071 N4 #7 C2 #2 3.565 -0.025 0.241 -0.267 -27.664 3.938 0.070 N4 #7 C31 #5 3.444 0.020 0.341 -0.322 -5.607 3.914 0.070 C5 #8 C3 #4 3.361 0.221 0.686 -0.465 -3.336 4.075 0.067 C5 #8 C31 #5 3.702 -0.055 0.148 -0.203 4.515 3.938 0.068 C6 #9 C32 #6 3.749 -0.040 0.189 -0.229 0.000 4.075 0.067 C7 #10 C32 #6 4.205 -0.064 0.044 -0.108 1.079 4.075 0.067 C7 #10 N4 #7 2.861 1.505 2.566 -1.060 -6.729 3.914 0.070 C8 #11 C3 #4 4.832 -0.043 0.011 -0.053 2.427 4.193 0.068 C8 #11 C32 #6 3.523 0.146 0.566 -0.420 -2.009 4.193 0.068 C8 #11 C5 #8 2.908 1.899 3.076 -1.177 -8.956 4.075 0.067 C81 #12 O1 #1 3.583 -0.028 0.203 -0.231 -1.554 3.936 0.063 C81 #12 C2 #2 4.161 -0.066 0.054 -0.120 5.564 4.095 0.067 C81 #12 C3 #4 3.563 0.107 0.499 -0.391 -0.853 4.193 0.068 C81 #12 C31 #5 4.699 -0.042 0.010 -0.052 0.966 4.075 0.067 C81 #12 C6 #9 2.812 2.740 4.198 -1.458 0.000 4.075 0.067 C9 #13 C2 #2 3.457 0.127 0.530 -0.403 -6.925 4.095 0.067 C9 #13 C3 #4 3.414 0.293 0.808 -0.515 1.230 4.193 0.068 C9 #13 C5 #8 3.698 -0.027 0.224 -0.250 -3.389 4.075 0.067 C9 #13 C6 #9 4.243 -0.063 0.040 -0.102 0.000 4.075 0.067 C9 #13 C7 #10 3.875 -0.059 0.126 -0.185 -1.212 4.075 0.067 C91 #14 O1 #1 3.238 0.076 0.442 -0.366 -2.373 3.771 0.068 C91 #14 C2 #2 4.487 -0.046 0.013 -0.060 7.137 3.961 0.068 C91 #14 C32 #6 3.727 -0.035 0.204 -0.238 0.911 4.075 0.067 C91 #14 N4 #7 3.745 -0.064 0.122 -0.186 -5.162 3.914 0.070 C91 #14 C8 #11 3.173 0.613 1.287 -0.674 -3.078 4.075 0.067 C92 #15 O2 #3 3.306 0.115 0.481 -0.366 -3.244 3.916 0.061 C92 #15 C31 #5 3.684 -0.023 0.234 -0.257 0.707 4.075 0.067 C92 #15 C5 #8 3.662 -0.015 0.252 -0.267 1.899 4.075 0.067 C92 #15 C6 #9 4.606 -0.046 0.013 -0.060 0.000 4.075 0.067 C92 #15 C7 #10 4.646 -0.044 0.012 -0.056 0.750 4.075 0.067 C92 #15 C8 #11 3.540 0.129 0.537 -0.408 -1.534 4.193 0.068 H311 #16 C2 #2 3.511 -0.026 0.042 -0.069 0.000 3.633 0.027 H311 #16 C32 #6 2.783 0.505 0.869 -0.364 0.000 3.793 0.025 H311 #16 N4 #7 3.229 -0.011 0.102 -0.113 0.000 3.563 0.030 H311 #16 C5 #8 3.057 0.045 0.207 -0.162 0.000 3.599 0.028 H312 #17 C2 #2 2.897 0.173 0.412 -0.239 0.000 3.633 0.027 H312 #17 O2 #3 2.979 -0.015 0.120 -0.135 0.000 3.280 0.036 H312 #17 C32 #6 3.258 0.027 0.159 -0.132 0.000 3.793 0.025 H313 #18 C2 #2 2.915 0.156 0.385 -0.229 0.000 3.633 0.027 H313 #18 O2 #3 3.010 -0.020 0.106 -0.127 0.000 3.280 0.036 H313 #18 C32 #6 3.246 0.031 0.166 -0.135 0.000 3.793 0.025 H51 #19 C3 #4 3.238 0.033 0.171 -0.137 0.000 3.793 0.025 H51 #19 C31 #5 3.187 0.003 0.127 -0.124 0.000 3.599 0.028 H51 #19 C32 #6 2.790 0.490 0.848 -0.358 0.000 3.793 0.025 H51 #19 C7 #10 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H51 #19 C8 #11 3.900 -0.024 0.017 -0.041 0.000 3.793 0.025 H51 #19 C81 #12 3.363 0.002 0.109 -0.108 0.000 3.793 0.025 H51 #19 H311 #16 2.360 0.144 0.336 -0.192 0.000 2.970 0.022 H52 #20 C3 #4 3.676 -0.024 0.037 -0.060 0.000 3.793 0.025 H52 #20 C32 #6 2.983 0.194 0.427 -0.233 0.000 3.793 0.025 H52 #20 C7 #10 2.883 0.163 0.400 -0.237 0.000 3.599 0.028 H52 #20 C8 #11 3.305 0.014 0.134 -0.120 0.000 3.793 0.025 H52 #20 C81 #12 2.983 0.193 0.426 -0.233 0.000 3.793 0.025 H61 #21 C32 #6 3.944 -0.023 0.015 -0.038 0.000 3.793 0.025 H61 #21 N4 #7 2.751 0.310 0.628 -0.318 0.000 3.563 0.030 H61 #21 C8 #11 2.909 0.282 0.556 -0.274 0.000 3.793 0.025 H61 #21 C81 #12 3.101 0.098 0.280 -0.182 0.000 3.793 0.025 H61 #21 H51 #19 2.420 0.092 0.255 -0.163 0.000 2.970 0.022 H61 #21 H52 #20 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H62 #22 N4 #7 3.382 -0.026 0.057 -0.083 0.000 3.563 0.030 H62 #22 C8 #11 3.465 -0.012 0.076 -0.089 0.000 3.793 0.025 H62 #22 C81 #12 3.853 -0.024 0.020 -0.044 0.000 3.793 0.025 H62 #22 H51 #19 2.525 0.033 0.157 -0.124 0.000 2.970 0.022 H62 #22 H52 #20 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H71 #23 N4 #7 3.415 -0.028 0.051 -0.078 0.000 3.563 0.030 H71 #23 C5 #8 2.945 0.110 0.317 -0.207 0.000 3.599 0.028 H71 #23 C81 #12 3.061 0.125 0.323 -0.198 0.000 3.793 0.025 H71 #23 H52 #20 2.857 -0.020 0.035 -0.056 0.000 2.970 0.022 H71 #23 H61 #21 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022 H71 #23 H62 #22 2.419 0.093 0.256 -0.164 0.000 2.970 0.022 H72 #24 N4 #7 3.782 -0.026 0.014 -0.040 0.000 3.563 0.030 H72 #24 C5 #8 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H72 #24 C81 #12 3.262 0.026 0.157 -0.131 0.000 3.793 0.025 H72 #24 H61 #21 2.378 0.126 0.309 -0.182 0.000 2.970 0.022 H72 #24 H62 #22 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 H8 #25 N4 #7 3.398 -0.027 0.054 -0.081 -6.165 3.563 0.030 H8 #25 C6 #9 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028 H8 #25 C9 #13 2.834 0.401 0.725 -0.324 -1.790 3.793 0.025 H8 #25 C91 #14 2.936 0.117 0.328 -0.211 2.306 3.599 0.028 H8 #25 H71 #23 2.662 -0.004 0.084 -0.088 0.000 2.970 0.022 H8 #25 H72 #24 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H911 #26 O1 #1 2.925 0.010 0.172 -0.163 0.000 3.325 0.035 H911 #26 C81 #12 3.515 -0.017 0.064 -0.081 0.000 3.793 0.025 H911 #26 C92 #15 2.725 0.649 1.066 -0.416 0.000 3.793 0.025 H912 #27 C8 #11 3.189 0.052 0.204 -0.152 0.000 3.793 0.025 H912 #27 C81 #12 2.941 0.241 0.497 -0.256 0.000 3.793 0.025 H912 #27 C92 #15 3.246 0.031 0.166 -0.135 0.000 3.793 0.025 H912 #27 H8 #25 2.743 -0.014 0.059 -0.072 0.000 2.970 0.022 H913 #28 C8 #11 3.220 0.040 0.183 -0.143 0.000 3.793 0.025 H913 #28 C81 #12 2.943 0.238 0.492 -0.254 0.000 3.793 0.025 H913 #28 C92 #15 3.252 0.029 0.162 -0.134 0.000 3.793 0.025 H913 #28 H8 #25 2.810 -0.019 0.043 -0.062 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-CHLORO-7-NITRO-2,1,3-BENZOXADIAZOLE 981051415 New Structure Name/Conformational Index: GAKNEL RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 8 5 EXOCYCLIC MULT BOND 13 6 SUBRING 2 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL O11 #2 OFUR O21 #3 O2N O31 #4 O2N N11 #5 N5A N21 #6 N5A N31 #7 NO2 C11 #8 C5B C21 #9 CB C31 #10 CB C41 #11 CB C51 #12 CB C61 #13 C5B H31 #14 HC H41 #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 O11 #2 59 O21 #3 32 O31 #4 32 N11 #5 65 N21 #6 65 N31 #7 45 C11 #8 64 C21 #9 37 C31 #10 37 C41 #11 37 C51 #12 37 C61 #13 64 H31 #14 5 H41 #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 O11 #2 0.000 O21 #3 0.000 O31 #4 0.000 N11 #5 0.000 N21 #6 0.000 N31 #7 0.000 C11 #8 0.000 C21 #9 0.000 C31 #10 0.000 C41 #11 0.000 C51 #12 0.000 C61 #13 0.000 H31 #14 0.000 H41 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.177 O11 #2 0.242 O21 #3 -0.520 O31 #4 -0.520 N11 #5 -0.410 N21 #6 -0.410 N31 #7 0.907 C11 #8 0.289 C21 #9 0.133 C31 #10 -0.150 C41 #11 -0.150 C51 #12 0.177 C61 #13 0.289 H31 #14 0.150 H41 #15 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 42.83177 Bond Stretching 3.18721 Angle Bending 20.14757 Out-of-Plane Bending 0.06985 Stretch-Bend -2.83896 Bond Torsion Rotatable Bonds 3.72434 Ring Bonds 0.02829 Total Torsion 3.75263 Nonbonded vdW Repulsion 31.41984 vdW Attraction -16.26257 Net vdW 15.15726 Electrostatic 3.35621 RMS gradient = 3.15E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C51 #12 12 37 0 1.699 1.721 -0.022 0.120 3.378 O11 #2 N11 #5 59 65 0 1.382 1.388 -0.006 0.013 4.756 O11 #2 N21 #6 59 65 0 1.382 1.388 -0.006 0.014 4.756 O21 #3 N31 #7 32 45 0 1.236 1.233 0.003 0.006 9.420 O31 #4 N31 #7 32 45 0 1.238 1.233 0.005 0.018 9.420 N11 #5 C11 #8 65 64 0 1.339 1.335 0.004 0.010 8.258 N21 #6 C61 #13 65 64 0 1.340 1.335 0.005 0.014 8.258 N31 #7 C21 #9 45 37 0 1.437 1.431 0.006 0.011 4.705 C11 #8 C21 #9 64 37 0 1.407 1.379 0.028 0.330 6.161 C11 #8 C61 #13 64 64 0 1.465 1.418 0.047 0.634 4.313 C21 #9 C31 #10 37 37 0 1.411 1.374 0.037 0.510 5.573 C31 #10 C41 #11 37 37 0 1.415 1.374 0.041 0.628 5.573 C31 #10 H31 #14 37 5 0 1.091 1.084 0.007 0.019 5.306 C41 #11 C51 #12 37 37 0 1.405 1.374 0.031 0.374 5.573 C41 #11 H41 #15 37 5 0 1.090 1.084 0.006 0.015 5.306 C51 #12 C61 #13 37 64 0 1.413 1.379 0.034 0.472 6.161 TOTAL BOND STRAIN ENERGY = 3.1872 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N11 O11 #2 N21 65 59 65 0 111.798 107.683 4.115 0.632 1.754 O11 N11 #5 C11 59 65 64 0 106.248 103.452 2.796 0.301 1.788 O11 N21 #6 C61 59 65 64 0 106.165 103.452 2.713 0.283 1.788 O21 N31 #7 O31 32 45 32 0 125.528 128.036 -2.508 0.206 1.467 O21 N31 #7 C21 32 45 37 0 117.888 117.857 0.031 0.000 1.298 O31 N31 #7 C21 32 45 37 0 116.517 117.857 -1.340 0.052 1.298 N11 C11 #8 C21 65 64 37 0 132.066 134.844 -2.778 0.138 0.799 N11 C11 #8 C61 65 64 64 0 107.839 113.570 -5.731 0.686 0.916 C21 C11 #8 C61 37 64 64 0 120.087 136.087 -16.000 5.328 0.854 N31 C21 #9 C11 45 37 64 0 120.090 110.199 9.891 2.308 1.156 N31 C21 #9 C31 45 37 37 0 121.636 112.337 9.299 1.975 1.114 C11 C21 #9 C31 64 37 37 0 118.266 112.567 5.699 0.289 0.423 C21 C31 #10 C41 37 37 37 0 121.342 119.977 1.365 0.027 0.669 C21 C31 #10 H31 37 37 5 0 119.802 120.571 -0.769 0.007 0.563 C41 C31 #10 H31 37 37 5 0 118.856 120.571 -1.715 0.037 0.563 C31 C41 #11 C51 37 37 37 0 121.922 119.977 1.945 0.055 0.669 C31 C41 #11 H41 37 37 5 0 118.924 120.571 -1.647 0.034 0.563 C51 C41 #11 H41 37 37 5 0 119.154 120.571 -1.417 0.025 0.563 CL1 C51 #12 C41 12 37 37 0 123.598 118.495 5.103 0.523 0.950 CL1 C51 #12 C61 12 37 64 0 118.743 111.320 7.423 1.232 1.076 C41 C51 #12 C61 37 37 64 0 117.658 112.567 5.091 0.232 0.423 N21 C61 #13 C11 65 64 64 0 107.939 113.570 -5.631 0.662 0.916 N21 C61 #13 C51 65 64 37 0 131.344 134.844 -3.500 0.220 0.799 C11 C61 #13 C51 64 64 37 0 120.717 136.087 -15.370 4.897 0.854 TOTAL ANGLE STRAIN ENERGY = 20.1476 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N11 O11 #2 N21 65 59 65 0 111.798 4.115 -0.006 -0.019 0.300 N21 O11 #2 N11 65 59 65 0 111.798 4.115 -0.006 -0.020 0.300 O11 N11 #5 C11 59 65 64 0 106.248 2.796 -0.006 -0.050 1.177 C11 N11 #5 O11 64 65 59 0 106.248 2.796 0.004 0.017 0.594 O11 N21 #6 C61 59 65 64 0 106.165 2.713 -0.006 -0.051 1.177 C61 N21 #6 O11 64 65 59 0 106.165 2.713 0.005 0.019 0.594 O21 N31 #7 O31 32 45 32 0 125.528 -2.508 0.003 -0.006 0.300 O31 N31 #7 O21 32 45 32 0 125.528 -2.508 0.005 -0.010 0.300 O21 N31 #7 C21 32 45 37 0 117.888 0.031 0.003 0.000 0.300 C21 N31 #7 O21 37 45 32 0 117.888 0.031 0.006 0.000 0.300 O31 N31 #7 C21 32 45 37 0 116.517 -1.340 0.005 -0.005 0.300 C21 N31 #7 O31 37 45 32 0 116.517 -1.340 0.006 -0.006 0.300 N11 C11 #8 C21 65 64 37 0 132.066 -2.778 0.004 -0.009 0.300 C21 C11 #8 N11 37 64 65 0 132.066 -2.778 0.028 -0.059 0.300 N11 C11 #8 C61 65 64 64 0 107.839 -5.731 0.004 -0.024 0.403 C61 C11 #8 N11 64 64 65 0 107.839 -5.731 0.047 -0.054 0.079 C21 C11 #8 C61 37 64 64 0 120.087 -16.000 0.028 -0.312 0.277 C61 C11 #8 C21 64 64 37 0 120.087 -16.000 0.047 -0.718 0.377 N31 C21 #9 C11 45 37 64 0 120.090 9.891 0.006 0.042 0.300 C11 C21 #9 N31 64 37 45 0 120.090 9.891 0.028 0.209 0.300 N31 C21 #9 C31 45 37 37 0 121.636 9.299 0.006 0.039 0.300 C31 C21 #9 N31 37 37 45 0 121.636 9.299 0.037 0.259 0.300 C11 C21 #9 C31 64 37 37 0 118.266 5.699 0.028 -0.092 -0.229 C31 C21 #9 C11 37 37 64 0 118.266 5.699 0.037 -0.121 -0.229 C21 C31 #10 C41 37 37 37 0 121.342 1.365 0.037 -0.052 -0.411 C41 C31 #10 C21 37 37 37 0 121.342 1.365 0.041 -0.058 -0.411 C21 C31 #10 H31 37 37 5 0 119.802 -0.769 0.037 -0.018 0.250 H31 C31 #10 C21 5 37 37 0 119.802 -0.769 0.007 -0.004 0.279 C41 C31 #10 H31 37 37 5 0 118.856 -1.715 0.041 -0.044 0.250 H31 C31 #10 C41 5 37 37 0 118.856 -1.715 0.007 -0.009 0.279 C31 C41 #11 C51 37 37 37 0 121.922 1.945 0.041 -0.083 -0.411 C51 C41 #11 C31 37 37 37 0 121.922 1.945 0.031 -0.063 -0.411 C31 C41 #11 H41 37 37 5 0 118.924 -1.647 0.041 -0.043 0.250 H41 C41 #11 C31 5 37 37 0 118.924 -1.647 0.006 -0.007 0.279 C51 C41 #11 H41 37 37 5 0 119.154 -1.417 0.031 -0.028 0.250 H41 C41 #11 C51 5 37 37 0 119.154 -1.417 0.006 -0.006 0.279 CL1 C51 #12 C41 12 37 37 0 123.598 5.103 -0.022 -0.139 0.500 C41 C51 #12 CL1 37 37 12 0 123.598 5.103 0.031 0.121 0.300 CL1 C51 #12 C61 12 37 64 0 118.743 7.423 -0.022 -0.203 0.500 C61 C51 #12 CL1 64 37 12 0 118.743 7.423 0.034 0.189 0.300 C41 C51 #12 C61 37 37 64 0 117.658 5.091 0.031 -0.092 -0.229 C61 C51 #12 C41 64 37 37 0 117.658 5.091 0.034 -0.099 -0.229 N21 C61 #13 C11 65 64 64 0 107.939 -5.631 0.005 -0.027 0.403 C11 C61 #13 N21 64 64 65 0 107.939 -5.631 0.047 -0.053 0.079 N21 C61 #13 C51 65 64 37 0 131.344 -3.500 0.005 -0.013 0.300 C51 C61 #13 N21 37 64 65 0 131.344 -3.500 0.034 -0.089 0.300 C11 C61 #13 C51 64 64 37 0 120.717 -15.370 0.047 -0.689 0.377 C51 C61 #13 C11 37 64 64 0 120.717 -15.370 0.034 -0.361 0.277 TOTAL STRETCH-BEND STRAIN ENERGY = -2.8390 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O21 N31 O31 C21 #9 32 45 32 37 2.729 0.024 0.150 O21 N31 C21 O31 #4 32 45 37 32 -2.512 0.021 0.150 O31 N31 C21 O21 #3 32 45 37 32 2.481 0.020 0.150 N11 C11 C21 C61 #13 65 64 37 64 -0.994 0.001 0.040 N11 C11 C61 C21 #9 65 64 64 37 0.776 0.001 0.040 C21 C11 C61 N11 #5 37 64 64 65 -0.853 0.001 0.040 N31 C21 C11 C31 #10 45 37 64 37 0.908 0.001 0.035 N31 C21 C31 C11 #8 45 37 37 64 -0.923 0.001 0.035 C11 C21 C31 N31 #7 64 37 37 45 0.892 0.001 0.035 C21 C31 C41 H31 #14 37 37 37 5 -0.115 0.000 0.015 C21 C31 H31 C41 #11 37 37 5 37 0.113 0.000 0.015 C41 C31 H31 C21 #9 37 37 5 37 -0.112 0.000 0.015 C31 C41 C51 H41 #15 37 37 37 5 0.109 0.000 0.015 C31 C41 H41 C51 #12 37 37 5 37 -0.105 0.000 0.015 C51 C41 H41 C31 #10 37 37 5 37 0.105 0.000 0.015 CL1 C51 C41 C61 #13 12 37 37 64 0.386 0.000 0.035 CL1 C51 C61 C41 #11 12 37 64 37 -0.366 0.000 0.035 C41 C51 C61 CL1 #1 37 37 64 12 0.363 0.000 0.035 N21 C61 C11 C51 #12 65 64 64 37 -0.171 0.000 0.040 N21 C61 C51 C11 #8 65 64 37 64 0.217 0.000 0.040 C11 C61 C51 N21 #6 64 64 37 65 -0.189 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0699 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C51 #12 C41 #11 C31 12 37 37 37 0 -179.899 0.000 0.000 7.000 0.000 CL1 C51 #12 C41 #11 H41 12 37 37 5 0 -0.023 0.000 0.000 7.000 0.000 CL1 C51 #12 C61 #13 N21 12 37 64 65 0 0.244 0.000 0.000 7.000 0.000 CL1 C51 #12 C61 #13 C11 12 37 64 64 0 179.992 0.000 0.000 7.000 0.000 O11 N11 #5 C11 #8 C21 59 65 64 37 0 -179.975 0.000 0.000 7.000 0.000 O11 N11 #5 C11 #8 C61 59 65 64 64 0 -1.019 0.002 0.000 7.000 0.000 O11 N21 #6 C61 #13 C11 59 65 64 64 0 -0.377 0.000 0.000 7.000 0.000 O11 N21 #6 C61 #13 C51 59 65 64 37 0 179.395 0.001 0.000 7.000 0.000 O21 N31 #7 C21 #9 C11 32 45 37 64 0 -47.928 0.992 0.000 1.800 0.000 O21 N31 #7 C21 #9 C31 32 45 37 37 0 133.138 0.958 0.000 1.800 0.000 O31 N31 #7 C21 #9 C11 32 45 37 64 0 134.880 0.904 0.000 1.800 0.000 O31 N31 #7 C21 #9 C31 32 45 37 37 0 -44.054 0.870 0.000 1.800 0.000 N11 O11 #2 N21 #6 C61 65 59 65 64 0 -0.258 0.000 0.000 7.000 0.000 N11 C11 #8 C21 #9 N31 65 64 37 45 0 -1.003 0.002 0.000 7.000 0.000 N11 C11 #8 C21 #9 C31 65 64 37 37 0 177.967 0.009 0.000 7.000 0.000 N11 C11 #8 C61 #13 N21 65 64 64 65 0 0.904 0.002 0.000 7.000 0.000 N11 C11 #8 C61 #13 C51 65 64 64 37 0 -178.897 0.003 0.000 7.000 0.000 N21 O11 #2 N11 #5 C11 65 59 65 64 0 0.832 0.001 0.000 7.000 0.000 N21 C61 #13 C11 #8 C21 65 64 64 37 0 -179.992 0.000 0.000 7.000 0.000 N21 C61 #13 C51 #12 C41 65 64 37 37 0 -179.342 0.001 0.000 7.000 0.000 N31 C21 #9 C11 #8 C61 45 37 64 64 0 -179.853 0.000 0.000 7.000 0.000 N31 C21 #9 C31 #10 C41 45 37 37 37 0 179.924 0.000 0.000 7.000 0.000 N31 C21 #9 C31 #10 H31 45 37 37 5 0 -0.208 0.000 0.000 7.000 0.000 C11 C21 #9 C31 #10 C41 64 37 37 37 0 0.971 0.002 0.000 7.000 0.000 C11 C21 #9 C31 #10 H31 64 37 37 5 0 -179.161 0.002 0.000 7.000 0.000 C11 C61 #13 C51 #12 C41 64 64 37 37 0 0.406 0.000 0.000 7.000 0.000 C21 C11 #8 C61 #13 C51 37 64 64 37 0 0.207 0.000 0.000 7.000 0.000 C21 C31 #10 C41 #11 C51 37 37 37 37 0 -0.363 0.000 0.000 7.000 0.000 C21 C31 #10 C41 #11 H41 37 37 37 5 0 179.761 0.000 0.000 7.000 0.000 C31 C21 #9 C11 #8 C61 37 37 64 64 0 -0.884 0.002 0.000 7.000 0.000 C31 C41 #11 C51 #12 C61 37 37 37 64 0 -0.335 0.000 0.000 7.000 0.000 C51 C41 #11 C31 #10 H31 37 37 37 5 0 179.768 0.000 0.000 7.000 0.000 C61 C51 #12 C41 #11 H41 64 37 37 5 0 179.541 0.000 0.000 7.000 0.000 H31 C31 #10 C41 #11 H41 5 37 37 5 0 -0.108 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.7526 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 22.238 15.157 31.420 -16.263 3.356 3.724 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O11 #2 CL1 #1 4.495 -0.075 0.017 -0.092 -3.127 3.845 0.128 N11 #5 O21 #3 3.020 0.413 1.019 -0.606 23.045 3.767 0.072 N11 #5 O31 #4 4.065 -0.061 0.027 -0.088 17.191 3.767 0.072 N21 #6 CL1 #1 3.152 1.043 2.341 -1.297 5.640 3.995 0.139 N31 #7 O11 #2 4.352 -0.044 0.012 -0.055 16.542 3.805 0.067 N31 #7 N11 #5 3.035 0.839 1.646 -0.807 -30.001 3.962 0.072 C11 #8 CL1 #1 4.054 -0.135 0.180 -0.314 -3.102 4.142 0.136 C11 #8 O21 #3 2.880 1.454 2.456 -1.002 -12.767 3.955 0.064 C11 #8 O31 #4 3.446 0.037 0.353 -0.316 -10.698 3.955 0.064 C21 #9 CL1 #1 4.591 -0.103 0.036 -0.139 -1.684 4.142 0.136 C21 #9 O11 #2 3.570 -0.029 0.194 -0.223 2.213 3.916 0.061 C21 #9 N21 #6 3.590 0.008 0.308 -0.300 -3.729 4.055 0.068 C31 #10 CL1 #1 4.052 -0.134 0.180 -0.315 1.612 4.142 0.136 C31 #10 O21 #3 3.467 0.025 0.328 -0.303 5.523 3.955 0.064 C31 #10 O31 #4 2.865 1.546 2.581 -1.035 6.664 3.955 0.064 C31 #10 N11 #5 3.720 -0.038 0.200 -0.238 4.060 4.055 0.068 C31 #10 N21 #6 4.128 -0.067 0.054 -0.121 4.885 4.055 0.068 C41 #11 O31 #4 4.234 -0.056 0.027 -0.082 6.046 3.955 0.064 C41 #11 N11 #5 4.129 -0.067 0.054 -0.121 4.884 4.055 0.068 C41 #11 N21 #6 3.711 -0.036 0.206 -0.242 4.070 4.055 0.068 C41 #11 N31 #7 3.785 -0.041 0.197 -0.239 -8.835 4.115 0.069 C41 #11 C11 #8 2.814 3.707 5.482 -1.774 -3.767 4.193 0.068 C51 #12 O11 #2 3.573 -0.030 0.192 -0.221 2.942 3.916 0.061 C51 #12 N11 #5 3.597 0.004 0.300 -0.296 -4.952 4.055 0.068 C51 #12 N31 #7 4.329 -0.063 0.036 -0.099 12.174 4.115 0.069 C51 #12 C21 #9 2.892 2.803 4.293 -1.490 1.993 4.193 0.068 C61 #13 O21 #3 4.292 -0.053 0.022 -0.075 -11.487 3.955 0.064 C61 #13 N31 #7 3.807 -0.046 0.184 -0.230 16.913 4.115 0.069 C61 #13 C31 #10 2.810 3.755 5.544 -1.789 -3.772 4.193 0.068 H31 #14 O31 #4 2.708 0.188 0.472 -0.284 -9.392 3.368 0.034 H31 #14 N31 #7 2.721 0.496 0.879 -0.383 12.229 3.667 0.028 H31 #14 C11 #8 3.412 -0.006 0.092 -0.098 3.117 3.793 0.025 H31 #14 C51 #12 3.439 -0.009 0.084 -0.093 1.895 3.793 0.025 H31 #14 C61 #13 3.901 -0.024 0.017 -0.041 3.641 3.793 0.025 H41 #15 CL1 #1 2.914 0.428 0.934 -0.506 -2.231 3.713 0.053 H41 #15 C11 #8 3.904 -0.024 0.017 -0.041 3.638 3.793 0.025 H41 #15 C21 #9 3.439 -0.010 0.084 -0.093 1.424 3.793 0.025 H41 #15 C61 #13 3.402 -0.005 0.095 -0.100 3.125 3.793 0.025 H41 #15 H31 #14 2.469 0.060 0.203 -0.143 2.224 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-ETHYLIDENE-1,3-DITHIANE 1,3-DIOXIDE 981051415 New Structure Name/Conformational Index: GAKNIP RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O S2 #2 S=O O1 #3 O=S O2 #4 O=S C1 #5 C=C C2 #6 CR C3 #7 CR C4 #8 CR C5 #9 C=C C6 #10 CR H21 #11 HC H22 #12 HC H31 #13 HC H32 #14 HC H41 #15 HC H42 #16 HC H51 #17 HC H61 #18 HC H62 #19 HC H63 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 S2 #2 17 O1 #3 7 O2 #4 7 C1 #5 2 C2 #6 1 C3 #7 1 C4 #8 1 C5 #9 2 C6 #10 1 H21 #11 5 H22 #12 5 H31 #13 5 H32 #14 5 H41 #15 5 H42 #16 5 H51 #17 5 H61 #18 5 H62 #19 5 H63 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H21 #11 0.000 H22 #12 0.000 H31 #13 0.000 H32 #14 0.000 H41 #15 0.000 H42 #16 0.000 H51 #17 0.000 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.251 S2 #2 0.251 O1 #3 -0.500 O2 #4 -0.500 C1 #5 0.112 C2 #6 0.194 C3 #7 0.000 C4 #8 0.194 C5 #9 -0.288 C6 #10 0.138 H21 #11 0.000 H22 #12 0.000 H31 #13 0.000 H32 #14 0.000 H41 #15 0.000 H42 #16 0.000 H51 #17 0.150 H61 #18 0.000 H62 #19 0.000 H63 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 12.55813 Bond Stretching 0.35370 Angle Bending 3.88661 Out-of-Plane Bending 0.00733 Stretch-Bend 0.34146 Bond Torsion Rotatable Bonds -2.56023 Ring Bonds 1.46581 Total Torsion -1.09443 Nonbonded vdW Repulsion 25.75772 vdW Attraction -16.53385 Net vdW 9.22387 Electrostatic -0.16041 RMS gradient = 3.55E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #3 17 7 0 1.502 1.500 0.002 0.003 8.770 S1 #1 C1 #5 17 2 0 1.786 1.773 0.013 0.041 3.247 S1 #1 C4 #8 17 1 0 1.818 1.813 0.005 0.004 2.841 S2 #2 O2 #4 17 7 0 1.501 1.500 0.001 0.000 8.770 S2 #2 C1 #5 17 2 0 1.778 1.773 0.005 0.005 3.247 S2 #2 C2 #6 17 1 0 1.819 1.813 0.006 0.007 2.841 C1 #5 C5 #9 2 2 0 1.343 1.333 0.010 0.064 9.505 C2 #6 C3 #7 1 1 0 1.524 1.508 0.016 0.077 4.258 C2 #6 H21 #11 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #6 H22 #12 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 C4 #8 1 1 0 1.521 1.508 0.013 0.051 4.258 C3 #7 H31 #13 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #7 H32 #14 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #8 H41 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #8 H42 #16 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #9 C6 #10 2 1 0 1.496 1.482 0.014 0.060 4.539 C5 #9 H51 #17 2 5 0 1.091 1.083 0.008 0.023 5.170 C6 #10 H61 #18 1 5 0 1.092 1.093 -0.001 0.000 4.766 C6 #10 H62 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #10 H63 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.3537 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 C1 7 17 2 0 107.412 105.412 2.000 0.128 1.478 O1 S1 #1 C4 7 17 1 0 106.873 107.104 -0.231 0.002 1.408 C1 S1 #1 C4 2 17 1 0 96.919 94.732 2.187 0.143 1.387 O2 S2 #2 C1 7 17 2 0 106.430 105.412 1.018 0.033 1.478 O2 S2 #2 C2 7 17 1 0 106.969 107.104 -0.135 0.001 1.408 C1 S2 #2 C2 2 17 1 0 97.016 94.732 2.284 0.156 1.387 S1 C1 #5 S2 17 2 17 0 117.453 117.955 -0.502 0.006 1.051 S1 C1 #5 C5 17 2 2 0 120.548 117.167 3.381 0.239 0.977 S2 C1 #5 C5 17 2 2 0 121.946 117.167 4.779 0.473 0.977 S2 C2 #6 C3 17 1 1 0 112.763 108.578 4.185 0.406 1.089 S2 C2 #6 H21 17 1 5 0 108.481 107.944 0.537 0.004 0.634 S2 C2 #6 H22 17 1 5 0 106.482 107.944 -1.462 0.030 0.634 C3 C2 #6 H21 1 1 5 0 111.587 110.549 1.038 0.015 0.636 C3 C2 #6 H22 1 1 5 0 109.617 110.549 -0.932 0.012 0.636 H21 C2 #6 H22 5 1 5 0 107.662 108.836 -1.174 0.016 0.516 C2 C3 #7 C4 1 1 1 0 112.675 109.608 3.067 0.172 0.851 C2 C3 #7 H31 1 1 5 0 110.763 110.549 0.214 0.001 0.636 C2 C3 #7 H32 1 1 5 0 107.987 110.549 -2.562 0.093 0.636 C4 C3 #7 H31 1 1 5 0 110.466 110.549 -0.083 0.000 0.636 C4 C3 #7 H32 1 1 5 0 108.068 110.549 -2.481 0.087 0.636 H31 C3 #7 H32 5 1 5 0 106.628 108.836 -2.208 0.056 0.516 S1 C4 #8 C3 17 1 1 0 112.703 108.578 4.125 0.394 1.089 S1 C4 #8 H41 17 1 5 0 106.541 107.944 -1.403 0.028 0.634 S1 C4 #8 H42 17 1 5 0 108.692 107.944 0.748 0.008 0.634 C3 C4 #8 H41 1 1 5 0 109.730 110.549 -0.819 0.009 0.636 C3 C4 #8 H42 1 1 5 0 111.282 110.549 0.733 0.007 0.636 H41 C4 #8 H42 5 1 5 0 107.664 108.836 -1.172 0.016 0.516 C1 C5 #9 C6 2 2 1 0 128.489 122.141 6.348 0.567 0.672 C1 C5 #9 H51 2 2 5 0 118.180 121.004 -2.824 0.095 0.535 C6 C5 #9 H51 1 2 5 0 113.328 120.108 -6.780 0.471 0.446 C5 C6 #10 H61 2 1 5 0 113.868 110.292 3.576 0.173 0.632 C5 C6 #10 H62 2 1 5 0 109.538 110.292 -0.754 0.008 0.632 C5 C6 #10 H63 2 1 5 0 109.607 110.292 -0.685 0.007 0.632 H61 C6 #10 H62 5 1 5 0 107.721 108.836 -1.115 0.014 0.516 H61 C6 #10 H63 5 1 5 0 107.864 108.836 -0.972 0.011 0.516 H62 C6 #10 H63 5 1 5 0 108.070 108.836 -0.766 0.007 0.516 TOTAL ANGLE STRAIN ENERGY = 3.8866 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 C1 7 17 2 0 107.412 2.000 0.002 0.003 0.300 C1 S1 #1 O1 2 17 7 0 107.412 2.000 0.013 0.020 0.300 O1 S1 #1 C4 7 17 1 0 106.873 -0.231 0.002 0.000 0.300 C4 S1 #1 O1 1 17 7 0 106.873 -0.231 0.005 -0.001 0.300 C1 S1 #1 C4 2 17 1 0 96.919 2.187 0.013 0.022 0.300 C4 S1 #1 C1 1 17 2 0 96.919 2.187 0.005 0.008 0.300 O2 S2 #2 C1 7 17 2 0 106.430 1.018 0.001 0.000 0.300 C1 S2 #2 O2 2 17 7 0 106.430 1.018 0.005 0.003 0.300 O2 S2 #2 C2 7 17 1 0 106.969 -0.135 0.001 0.000 0.300 C2 S2 #2 O2 1 17 7 0 106.969 -0.135 0.006 -0.001 0.300 C1 S2 #2 C2 2 17 1 0 97.016 2.284 0.005 0.008 0.300 C2 S2 #2 C1 1 17 2 0 97.016 2.284 0.006 0.010 0.300 S1 C1 #5 S2 17 2 17 0 117.453 -0.502 0.013 -0.008 0.500 S2 C1 #5 S1 17 2 17 0 117.453 -0.502 0.005 -0.003 0.500 S1 C1 #5 C5 17 2 2 0 120.548 3.381 0.013 0.057 0.500 C5 C1 #5 S1 2 2 17 0 120.548 3.381 0.010 0.025 0.300 S2 C1 #5 C5 17 2 2 0 121.946 4.779 0.005 0.027 0.500 C5 C1 #5 S2 2 2 17 0 121.946 4.779 0.010 0.035 0.300 S2 C2 #6 C3 17 1 1 0 112.763 4.185 0.006 0.031 0.500 C3 C2 #6 S2 1 1 17 0 112.763 4.185 0.016 0.051 0.300 S2 C2 #6 H21 17 1 5 0 108.481 0.537 0.006 0.003 0.350 H21 C2 #6 S2 5 1 17 0 108.481 0.537 0.002 0.000 0.050 S2 C2 #6 H22 17 1 5 0 106.482 -1.462 0.006 -0.008 0.350 H22 C2 #6 S2 5 1 17 0 106.482 -1.462 0.002 0.000 0.050 C3 C2 #6 H21 1 1 5 0 111.587 1.038 0.016 0.010 0.227 H21 C2 #6 C3 5 1 1 0 111.587 1.038 0.002 0.000 0.070 C3 C2 #6 H22 1 1 5 0 109.617 -0.932 0.016 -0.009 0.227 H22 C2 #6 C3 5 1 1 0 109.617 -0.932 0.002 0.000 0.070 H21 C2 #6 H22 5 1 5 0 107.662 -1.174 0.002 -0.001 0.115 H22 C2 #6 H21 5 1 5 0 107.662 -1.174 0.002 -0.001 0.115 C2 C3 #7 C4 1 1 1 0 112.675 3.067 0.016 0.026 0.206 C4 C3 #7 C2 1 1 1 0 112.675 3.067 0.013 0.021 0.206 C2 C3 #7 H31 1 1 5 0 110.763 0.214 0.016 0.002 0.227 H31 C3 #7 C2 5 1 1 0 110.763 0.214 0.004 0.000 0.070 C2 C3 #7 H32 1 1 5 0 107.987 -2.562 0.016 -0.024 0.227 H32 C3 #7 C2 5 1 1 0 107.987 -2.562 0.004 -0.002 0.070 C4 C3 #7 H31 1 1 5 0 110.466 -0.083 0.013 -0.001 0.227 H31 C3 #7 C4 5 1 1 0 110.466 -0.083 0.004 0.000 0.070 C4 C3 #7 H32 1 1 5 0 108.068 -2.481 0.013 -0.019 0.227 H32 C3 #7 C4 5 1 1 0 108.068 -2.481 0.004 -0.002 0.070 H31 C3 #7 H32 5 1 5 0 106.628 -2.208 0.004 -0.002 0.115 H32 C3 #7 H31 5 1 5 0 106.628 -2.208 0.004 -0.003 0.115 S1 C4 #8 C3 17 1 1 0 112.703 4.125 0.005 0.024 0.500 C3 C4 #8 S1 1 1 17 0 112.703 4.125 0.013 0.041 0.300 S1 C4 #8 H41 17 1 5 0 106.541 -1.403 0.005 -0.006 0.350 H41 C4 #8 S1 5 1 17 0 106.541 -1.403 0.002 0.000 0.050 S1 C4 #8 H42 17 1 5 0 108.692 0.748 0.005 0.003 0.350 H42 C4 #8 S1 5 1 17 0 108.692 0.748 0.003 0.000 0.050 C3 C4 #8 H41 1 1 5 0 109.730 -0.819 0.013 -0.006 0.227 H41 C4 #8 C3 5 1 1 0 109.730 -0.819 0.002 0.000 0.070 C3 C4 #8 H42 1 1 5 0 111.282 0.733 0.013 0.005 0.227 H42 C4 #8 C3 5 1 1 0 111.282 0.733 0.003 0.000 0.070 H41 C4 #8 H42 5 1 5 0 107.664 -1.172 0.002 -0.001 0.115 H42 C4 #8 H41 5 1 5 0 107.664 -1.172 0.003 -0.001 0.115 C1 C5 #9 C6 2 2 1 0 128.489 6.348 0.010 0.032 0.207 C6 C5 #9 C1 1 2 2 0 128.489 6.348 0.014 0.045 0.203 C1 C5 #9 H51 2 2 5 0 118.180 -2.824 0.010 -0.014 0.207 H51 C5 #9 C1 5 2 2 0 118.180 -2.824 0.008 -0.009 0.157 C6 C5 #9 H51 1 2 5 0 113.328 -6.780 0.014 -0.050 0.215 H51 C5 #9 C6 5 2 1 0 113.328 -6.780 0.008 -0.017 0.128 C5 C6 #10 H61 2 1 5 0 113.868 3.576 0.014 0.029 0.234 H61 C6 #10 C5 5 1 2 0 113.868 3.576 -0.001 -0.001 0.088 C5 C6 #10 H62 2 1 5 0 109.538 -0.754 0.014 -0.006 0.234 H62 C6 #10 C5 5 1 2 0 109.538 -0.754 0.002 0.000 0.088 C5 C6 #10 H63 2 1 5 0 109.607 -0.685 0.014 -0.006 0.234 H63 C6 #10 C5 5 1 2 0 109.607 -0.685 0.002 0.000 0.088 H61 C6 #10 H62 5 1 5 0 107.721 -1.115 -0.001 0.000 0.115 H62 C6 #10 H61 5 1 5 0 107.721 -1.115 0.002 0.000 0.115 H61 C6 #10 H63 5 1 5 0 107.864 -0.972 -0.001 0.000 0.115 H63 C6 #10 H61 5 1 5 0 107.864 -0.972 0.002 0.000 0.115 H62 C6 #10 H63 5 1 5 0 108.070 -0.766 0.002 0.000 0.115 H63 C6 #10 H62 5 1 5 0 108.070 -0.766 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3415 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 S1 C1 C4 #8 7 17 2 1 68.742 0.000 0.000 O1 S1 C4 C1 #5 7 17 1 2 -68.319 0.000 0.000 C1 S1 C4 O1 #3 2 17 1 7 63.608 0.000 0.000 O2 S2 C1 C2 #6 7 17 2 1 68.804 0.000 0.000 O2 S2 C2 C1 #5 7 17 1 2 -69.225 0.000 0.000 C1 S2 C2 O2 #4 2 17 1 7 64.293 0.000 0.000 S1 C1 S2 C5 #9 17 2 17 2 2.259 0.002 0.020 S1 C1 C5 S2 #2 17 2 2 17 -2.328 0.002 0.020 S2 C1 C5 S1 #1 17 2 2 17 2.362 0.002 0.020 C1 C5 C6 H51 #17 2 2 1 5 0.609 0.000 0.013 C1 C5 H51 C6 #10 2 2 5 1 -0.541 0.000 0.013 C6 C5 H51 C1 #5 1 2 5 2 0.519 0.000 0.013 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0073 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 S2 #2 O2 17 2 17 7 0 -48.423 0.796 0.000 1.423 0.000 S1 C1 #5 S2 #2 C2 17 2 17 1 0 61.629 1.102 0.000 1.423 0.000 S1 C1 #5 C5 #9 C6 17 2 2 1 0 178.403 0.009 0.000 12.000 0.000 S1 C1 #5 C5 #9 H51 17 2 2 5 0 -0.906 0.003 0.000 12.000 0.000 S1 C4 #8 C3 #7 C2 17 1 1 1 0 -69.358 0.018 0.000 0.000 0.300 S1 C4 #8 C3 #7 H31 17 1 1 5 0 55.115 0.005 0.000 0.000 0.300 S1 C4 #8 C3 #7 H32 17 1 1 5 0 171.412 0.015 0.000 0.000 0.300 S2 C1 #5 S1 #1 O1 17 2 17 7 0 -171.906 0.028 0.000 1.423 0.000 S2 C1 #5 S1 #1 C4 17 2 17 1 0 -61.756 1.104 0.000 1.423 0.000 S2 C1 #5 C5 #9 C6 17 2 2 1 0 1.146 0.005 0.000 12.000 0.000 S2 C1 #5 C5 #9 H51 17 2 2 5 0 -178.163 0.012 0.000 12.000 0.000 S2 C2 #6 C3 #7 C4 17 1 1 1 0 69.180 0.017 0.000 0.000 0.300 S2 C2 #6 C3 #7 H31 17 1 1 5 0 -55.129 0.005 0.000 0.000 0.300 S2 C2 #6 C3 #7 H32 17 1 1 5 0 -171.542 0.014 0.000 0.000 0.300 O1 S1 #1 C1 #5 C5 7 17 2 2 0 10.717 0.049 0.000 1.423 0.000 O1 S1 #1 C4 #8 C3 7 17 1 1 0 169.760 0.025 0.000 0.000 0.350 O1 S1 #1 C4 #8 H41 7 17 1 5 0 -69.843 0.014 0.000 0.000 0.212 O1 S1 #1 C4 #8 H42 7 17 1 5 0 45.919 0.028 0.000 0.000 0.212 O2 S2 #2 C1 #5 C5 7 17 2 2 0 128.915 0.862 0.000 1.423 0.000 O2 S2 #2 C2 #6 C3 7 17 1 1 0 50.630 0.021 0.000 0.000 0.350 O2 S2 #2 C2 #6 H21 7 17 1 5 0 174.749 0.004 0.000 0.000 0.212 O2 S2 #2 C2 #6 H22 7 17 1 5 0 -69.625 0.013 0.000 0.000 0.212 C1 S1 #1 C4 #8 C3 2 17 1 1 0 59.162 0.000 0.000 0.000 0.350 C1 S1 #1 C4 #8 H41 2 17 1 5 0 179.559 0.000 0.000 0.000 0.350 C1 S1 #1 C4 #8 H42 2 17 1 5 0 -64.679 0.005 0.000 0.000 0.350 C1 S2 #2 C2 #6 C3 2 17 1 1 0 -58.974 0.000 0.000 0.000 0.350 C1 S2 #2 C2 #6 H21 2 17 1 5 0 65.146 0.006 0.000 0.000 0.350 C1 S2 #2 C2 #6 H22 2 17 1 5 0 -179.228 0.000 0.000 0.000 0.350 C1 C5 #9 C6 #10 H61 2 2 1 5 0 1.218 -0.034 0.501 -0.410 -0.535 C1 C5 #9 C6 #10 H62 2 2 1 5 0 121.895 -0.711 0.501 -0.410 -0.535 C1 C5 #9 C6 #10 H63 2 2 1 5 0 -119.694 -0.718 0.501 -0.410 -0.535 C2 S2 #2 C1 #5 C5 1 17 2 2 0 -121.033 1.045 0.000 1.423 0.000 C2 C3 #7 C4 #8 H41 1 1 1 5 0 172.094 0.002 0.639 -0.630 0.264 C2 C3 #7 C4 #8 H42 1 1 1 5 0 53.039 0.118 0.639 -0.630 0.264 C4 S1 #1 C1 #5 C5 1 17 2 2 0 120.867 1.048 0.000 1.423 0.000 C4 C3 #7 C2 #6 H21 1 1 1 5 0 -53.212 0.115 0.639 -0.630 0.264 C4 C3 #7 C2 #6 H22 1 1 1 5 0 -172.383 0.002 0.639 -0.630 0.264 H21 C2 #6 C3 #7 H31 5 1 1 5 0 -177.521 -0.001 0.284 -1.386 0.314 H21 C2 #6 C3 #7 H32 5 1 1 5 0 66.065 -0.950 0.284 -1.386 0.314 H22 C2 #6 C3 #7 H31 5 1 1 5 0 63.308 -0.898 0.284 -1.386 0.314 H22 C2 #6 C3 #7 H32 5 1 1 5 0 -53.105 -0.649 0.284 -1.386 0.314 H31 C3 #7 C4 #8 H41 5 1 1 5 0 -63.434 -0.901 0.284 -1.386 0.314 H31 C3 #7 C4 #8 H42 5 1 1 5 0 177.511 -0.001 0.284 -1.386 0.314 H32 C3 #7 C4 #8 H41 5 1 1 5 0 52.863 -0.642 0.284 -1.386 0.314 H32 C3 #7 C4 #8 H42 5 1 1 5 0 -66.191 -0.953 0.284 -1.386 0.314 H51 C5 #9 C6 #10 H61 5 2 1 5 0 -179.446 0.000 -0.523 -0.228 0.208 H51 C5 #9 C6 #10 H62 5 2 1 5 0 -58.768 -0.564 -0.523 -0.228 0.208 H51 C5 #9 C6 #10 H63 5 2 1 5 0 59.642 -0.563 -0.523 -0.228 0.208 TOTAL TORSION STRAIN ENERGY = -1.0944 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 6.503 9.224 25.758 -16.534 -0.160 -2.560 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 S2 #2 4.284 -0.098 0.043 -0.141 -7.197 3.959 0.118 O2 #4 S1 #1 3.273 0.375 1.190 -0.815 -9.388 3.959 0.118 C2 #6 S1 #1 3.320 0.659 1.709 -1.050 3.582 4.111 0.131 C3 #7 O1 #3 4.009 -0.058 0.028 -0.085 0.000 3.747 0.067 C3 #7 O2 #4 3.095 0.214 0.675 -0.461 0.000 3.747 0.067 C3 #7 C1 #5 3.070 0.975 1.807 -0.832 0.000 4.075 0.067 C4 #8 S2 #2 3.321 0.656 1.704 -1.048 3.581 4.111 0.131 C4 #8 O2 #4 3.769 -0.066 0.062 -0.128 -8.413 3.747 0.067 C5 #9 O1 #3 2.941 0.930 1.706 -0.777 11.998 3.916 0.061 C5 #9 O2 #4 3.730 -0.055 0.113 -0.167 9.495 3.916 0.061 C5 #9 C2 #6 3.745 -0.039 0.192 -0.231 -3.660 4.075 0.067 C5 #9 C3 #7 4.291 -0.061 0.034 -0.095 0.000 4.075 0.067 C5 #9 C4 #8 3.736 -0.037 0.197 -0.234 -3.668 4.075 0.067 C6 #10 S1 #1 4.179 -0.129 0.106 -0.236 2.039 4.111 0.131 C6 #10 S2 #2 3.232 1.040 2.289 -1.248 2.627 4.111 0.131 C6 #10 C2 #6 4.394 -0.050 0.016 -0.066 1.998 3.938 0.068 H21 #11 S1 #1 3.672 -0.043 0.084 -0.127 0.000 3.841 0.047 H21 #11 O2 #4 3.590 -0.029 0.011 -0.040 0.000 3.280 0.036 H21 #11 C1 #5 2.886 0.315 0.603 -0.288 0.000 3.793 0.025 H21 #11 C4 #8 2.759 0.324 0.638 -0.314 0.000 3.599 0.028 H21 #11 C5 #9 3.629 -0.023 0.043 -0.066 0.000 3.793 0.025 H22 #12 S1 #1 4.320 -0.034 0.010 -0.044 0.000 3.841 0.047 H22 #12 O2 #4 2.950 -0.009 0.135 -0.144 0.000 3.280 0.036 H22 #12 C1 #5 3.664 -0.023 0.038 -0.062 0.000 3.793 0.025 H22 #12 C4 #8 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H31 #13 S1 #1 2.948 0.539 1.065 -0.526 0.000 3.841 0.047 H31 #13 S2 #2 2.957 0.514 1.029 -0.515 0.000 3.841 0.047 H31 #13 O2 #4 2.697 0.128 0.386 -0.258 0.000 3.280 0.036 H31 #13 C1 #5 3.421 -0.007 0.089 -0.096 0.000 3.793 0.025 H31 #13 H21 #11 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022 H31 #13 H22 #12 2.523 0.034 0.159 -0.125 0.000 2.970 0.022 H32 #14 S1 #1 3.732 -0.046 0.068 -0.114 0.000 3.841 0.047 H32 #14 S2 #2 3.735 -0.046 0.068 -0.114 0.000 3.841 0.047 H32 #14 H21 #11 2.529 0.032 0.154 -0.123 0.000 2.970 0.022 H32 #14 H22 #12 2.416 0.095 0.260 -0.165 0.000 2.970 0.022 H41 #15 S2 #2 4.323 -0.033 0.010 -0.044 0.000 3.841 0.047 H41 #15 O1 #3 2.951 -0.009 0.135 -0.144 0.000 3.280 0.036 H41 #15 C1 #5 3.670 -0.024 0.037 -0.061 0.000 3.793 0.025 H41 #15 C2 #6 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H41 #15 H31 #13 2.518 0.036 0.162 -0.126 0.000 2.970 0.022 H41 #15 H32 #14 2.414 0.096 0.261 -0.166 0.000 2.970 0.022 H42 #16 S2 #2 3.666 -0.043 0.085 -0.128 0.000 3.841 0.047 H42 #16 O1 #3 2.802 0.048 0.250 -0.202 0.000 3.280 0.036 H42 #16 C1 #5 2.886 0.315 0.603 -0.288 0.000 3.793 0.025 H42 #16 C2 #6 2.752 0.336 0.655 -0.319 0.000 3.599 0.028 H42 #16 C5 #9 3.617 -0.022 0.045 -0.067 0.000 3.793 0.025 H42 #16 H21 #11 2.523 0.034 0.159 -0.125 0.000 2.970 0.022 H42 #16 H31 #13 3.081 -0.020 0.013 -0.034 0.000 2.970 0.022 H42 #16 H32 #14 2.525 0.034 0.158 -0.124 0.000 2.970 0.022 H51 #17 S1 #1 2.825 0.944 1.633 -0.690 3.254 3.841 0.047 H51 #17 S2 #2 3.732 -0.046 0.068 -0.114 2.474 3.841 0.047 H51 #17 O1 #3 2.462 0.559 1.023 -0.464 -9.916 3.280 0.036 H61 #18 S2 #2 2.780 1.146 1.910 -0.764 0.000 3.841 0.047 H61 #18 C1 #5 2.774 0.526 0.898 -0.372 0.000 3.793 0.025 H61 #18 H51 #17 3.101 -0.020 0.012 -0.032 0.000 2.970 0.022 H62 #19 S2 #2 3.992 -0.045 0.029 -0.073 0.000 3.841 0.047 H62 #19 C1 #5 3.254 0.028 0.161 -0.133 0.000 3.793 0.025 H62 #19 H51 #17 2.501 0.044 0.175 -0.132 0.000 2.970 0.022 H63 #20 S2 #2 3.956 -0.046 0.032 -0.078 0.000 3.841 0.047 H63 #20 C1 #5 3.244 0.031 0.167 -0.136 0.000 3.793 0.025 H63 #20 H51 #17 2.508 0.041 0.170 -0.130 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-METHYLBENZO(B)THIOPHENE 1,1-DIOXIDE 981051415 New Structure Name/Conformational Index: GAKPEN RING 1 HAS 2 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 C2 #2 C=C C3 #3 C=C C31 #4 CB C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB C71 #9 CB C21 #10 CR O1 #11 O2S O2 #12 O2S H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H211 #18 HC H212 #19 HC H213 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 C2 #2 2 C3 #3 2 C31 #4 37 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 C71 #9 37 C21 #10 1 O1 #11 32 O2 #12 32 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H211 #18 5 H212 #19 5 H213 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C31 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C71 #9 0.000 C21 #10 0.000 O1 #11 0.000 O2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H211 #18 0.000 H212 #19 0.000 H213 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.326 C2 #2 -0.155 C3 #3 -0.178 C31 #4 0.028 C4 #5 -0.150 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C71 #9 -0.009 C21 #10 0.138 O1 #11 -0.650 O2 #12 -0.650 H3 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150 H7 #17 0.150 H211 #18 0.000 H212 #19 0.000 H213 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 37.10129 Bond Stretching 1.49134 Angle Bending 9.97327 Out-of-Plane Bending 0.00000 Stretch-Bend -0.39430 Bond Torsion Rotatable Bonds -1.46869 Ring Bonds -5.08698 Total Torsion -6.55567 Nonbonded vdW Repulsion 29.52571 vdW Attraction -16.41995 Net vdW 13.10576 Electrostatic 19.48089 RMS gradient = 2.58E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #2 18 2 0 1.748 1.728 0.020 0.104 3.789 S1 #1 C71 #9 18 37 0 1.746 1.770 -0.024 0.138 3.281 S1 #1 O1 #11 18 32 0 1.448 1.450 -0.002 0.004 10.748 S1 #1 O2 #12 18 32 0 1.448 1.450 -0.002 0.004 10.748 C2 #2 C3 #3 2 2 0 1.346 1.333 0.013 0.105 9.505 C2 #2 C21 #10 2 1 0 1.481 1.482 -0.001 0.000 4.539 C3 #3 C31 #4 2 37 1 1.460 1.449 0.011 0.041 5.007 C3 #3 H3 #13 2 5 0 1.081 1.083 -0.002 0.002 5.170 C31 #4 C4 #5 37 37 0 1.385 1.374 0.011 0.050 5.573 C31 #4 C71 #9 37 37 0 1.393 1.374 0.019 0.142 5.573 C4 #5 C5 #6 37 37 0 1.402 1.374 0.028 0.295 5.573 C4 #5 H4 #14 37 5 0 1.086 1.084 0.002 0.001 5.306 C5 #6 C6 #7 37 37 0 1.407 1.374 0.033 0.404 5.573 C5 #6 H5 #15 37 5 0 1.088 1.084 0.004 0.008 5.306 C6 #7 C7 #8 37 37 0 1.394 1.374 0.020 0.153 5.573 C6 #7 H6 #16 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #8 C71 #9 37 37 0 1.383 1.374 0.009 0.030 5.573 C7 #8 H7 #17 37 5 0 1.085 1.084 0.001 0.000 5.306 C21 #10 H211 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C21 #10 H212 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C21 #10 H213 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.4913 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C71 2 18 37 0 92.615 100.489 -7.874 1.811 1.263 C2 S1 #1 O1 2 18 32 0 110.380 108.979 1.401 0.061 1.422 C2 S1 #1 O2 2 18 32 0 110.382 108.979 1.403 0.061 1.422 C71 S1 #1 O1 37 18 32 0 108.055 105.280 2.775 0.248 1.497 C71 S1 #1 O2 37 18 32 0 108.062 105.280 2.782 0.249 1.497 O1 S1 #1 O2 32 18 32 0 122.997 120.924 2.073 0.146 1.569 S1 C2 #2 C3 18 2 2 0 111.843 114.561 -2.718 0.172 1.044 S1 C2 #2 C21 18 2 1 0 119.570 117.918 1.652 0.057 0.961 C3 C2 #2 C21 2 2 1 0 128.587 122.141 6.446 0.585 0.672 C2 C3 #3 C31 2 2 37 1 112.752 117.508 -4.756 0.306 0.598 C2 C3 #3 H3 2 2 5 0 125.176 121.004 4.172 0.198 0.535 C31 C3 #3 H3 37 2 5 1 122.071 117.423 4.648 0.225 0.491 C3 C31 #4 C4 2 37 37 1 127.808 119.695 8.113 0.969 0.712 C3 C31 #4 C71 2 37 37 1 113.078 119.695 -6.617 0.715 0.712 C4 C31 #4 C71 37 37 37 0 119.114 119.977 -0.863 0.011 0.669 C31 C4 #5 C5 37 37 37 0 118.625 119.977 -1.352 0.027 0.669 C31 C4 #5 H4 37 37 5 0 121.278 120.571 0.707 0.006 0.563 C5 C4 #5 H4 37 37 5 0 120.096 120.571 -0.475 0.003 0.563 C4 C5 #6 C6 37 37 37 0 121.028 119.977 1.051 0.016 0.669 C4 C5 #6 H5 37 37 5 0 119.585 120.571 -0.986 0.012 0.563 C6 C5 #6 H5 37 37 5 0 119.387 120.571 -1.184 0.017 0.563 C5 C6 #7 C7 37 37 37 0 120.487 119.977 0.510 0.004 0.669 C5 C6 #7 H6 37 37 5 0 119.648 120.571 -0.923 0.011 0.563 C7 C6 #7 H6 37 37 5 0 119.865 120.571 -0.706 0.006 0.563 C6 C7 #8 C71 37 37 37 0 116.968 119.977 -3.009 0.136 0.669 C6 C7 #8 H7 37 37 5 0 121.631 120.571 1.060 0.014 0.563 C71 C7 #8 H7 37 37 5 0 121.402 120.571 0.831 0.008 0.563 S1 C71 #9 C31 18 37 37 0 109.712 113.991 -4.279 0.425 1.029 S1 C71 #9 C7 18 37 37 0 126.510 113.991 12.519 3.226 1.029 C31 C71 #9 C7 37 37 37 0 123.778 119.977 3.801 0.206 0.669 C2 C21 #10 H211 2 1 5 0 111.426 110.292 1.134 0.018 0.632 C2 C21 #10 H212 2 1 5 0 110.546 110.292 0.254 0.001 0.632 C2 C21 #10 H213 2 1 5 0 110.544 110.292 0.252 0.001 0.632 H211 C21 #10 H212 5 1 5 0 107.886 108.836 -0.950 0.010 0.516 H211 C21 #10 H213 5 1 5 0 107.886 108.836 -0.950 0.010 0.516 H212 C21 #10 H213 5 1 5 0 108.440 108.836 -0.396 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 9.9733 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C71 2 18 37 0 92.615 -7.874 0.020 -0.118 0.300 C71 S1 #1 C2 37 18 2 0 92.615 -7.874 -0.024 0.140 0.300 C2 S1 #1 O1 2 18 32 0 110.380 1.401 0.020 0.021 0.300 O1 S1 #1 C2 32 18 2 0 110.380 1.401 -0.002 -0.002 0.300 C2 S1 #1 O2 2 18 32 0 110.382 1.403 0.020 0.021 0.300 O2 S1 #1 C2 32 18 2 0 110.382 1.403 -0.002 -0.002 0.300 C71 S1 #1 O1 37 18 32 0 108.055 2.775 -0.024 -0.049 0.300 O1 S1 #1 C71 32 18 37 0 108.055 2.775 -0.002 -0.005 0.300 C71 S1 #1 O2 37 18 32 0 108.062 2.782 -0.024 -0.049 0.300 O2 S1 #1 C71 32 18 37 0 108.062 2.782 -0.002 -0.005 0.300 O1 S1 #1 O2 32 18 32 0 122.997 2.073 -0.002 -0.005 0.404 O2 S1 #1 O1 32 18 32 0 122.997 2.073 -0.002 -0.005 0.404 S1 C2 #2 C3 18 2 2 0 111.843 -2.718 0.020 -0.068 0.500 C3 C2 #2 S1 2 2 18 0 111.843 -2.718 0.013 -0.026 0.300 S1 C2 #2 C21 18 2 1 0 119.570 1.652 0.020 0.041 0.500 C21 C2 #2 S1 1 2 18 0 119.570 1.652 -0.001 -0.002 0.300 C3 C2 #2 C21 2 2 1 0 128.587 6.446 0.013 0.042 0.207 C21 C2 #2 C3 1 2 2 0 128.587 6.446 -0.001 -0.004 0.203 C2 C3 #3 C31 2 2 37 2 112.752 -4.756 0.013 -0.021 0.143 C31 C3 #3 C2 37 2 2 2 112.752 -4.756 0.011 -0.022 0.172 C2 C3 #3 H3 2 2 5 0 125.176 4.172 0.013 0.027 0.207 H3 C3 #3 C2 5 2 2 0 125.176 4.172 -0.002 -0.004 0.157 C31 C3 #3 H3 37 2 5 2 122.071 4.648 0.011 0.036 0.288 H3 C3 #3 C31 5 2 37 2 122.071 4.648 -0.002 -0.004 0.153 C3 C31 #4 C4 2 37 37 1 127.808 8.113 0.011 0.071 0.321 C4 C31 #4 C3 37 37 2 1 127.808 8.113 0.011 0.054 0.235 C3 C31 #4 C71 2 37 37 1 113.078 -6.617 0.011 -0.058 0.321 C71 C31 #4 C3 37 37 2 1 113.078 -6.617 0.019 -0.075 0.235 C4 C31 #4 C71 37 37 37 0 119.114 -0.863 0.011 0.010 -0.411 C71 C31 #4 C4 37 37 37 0 119.114 -0.863 0.019 0.017 -0.411 C31 C4 #5 C5 37 37 37 0 118.625 -1.352 0.011 0.016 -0.411 C5 C4 #5 C31 37 37 37 0 118.625 -1.352 0.028 0.039 -0.411 C31 C4 #5 H4 37 37 5 0 121.278 0.707 0.011 0.005 0.250 H4 C4 #5 C31 5 37 37 0 121.278 0.707 0.002 0.001 0.279 C5 C4 #5 H4 37 37 5 0 120.096 -0.475 0.028 -0.008 0.250 H4 C4 #5 C5 5 37 37 0 120.096 -0.475 0.002 -0.001 0.279 C4 C5 #6 C6 37 37 37 0 121.028 1.051 0.028 -0.030 -0.411 C6 C5 #6 C4 37 37 37 0 121.028 1.051 0.033 -0.036 -0.411 C4 C5 #6 H5 37 37 5 0 119.585 -0.986 0.028 -0.017 0.250 H5 C5 #6 C4 5 37 37 0 119.585 -0.986 0.004 -0.003 0.279 C6 C5 #6 H5 37 37 5 0 119.387 -1.184 0.033 -0.024 0.250 H5 C5 #6 C6 5 37 37 0 119.387 -1.184 0.004 -0.004 0.279 C5 C6 #7 C7 37 37 37 0 120.487 0.510 0.033 -0.017 -0.411 C7 C6 #7 C5 37 37 37 0 120.487 0.510 0.020 -0.011 -0.411 C5 C6 #7 H6 37 37 5 0 119.648 -0.923 0.033 -0.019 0.250 H6 C6 #7 C5 5 37 37 0 119.648 -0.923 0.004 -0.003 0.279 C7 C6 #7 H6 37 37 5 0 119.865 -0.706 0.020 -0.009 0.250 H6 C6 #7 C7 5 37 37 0 119.865 -0.706 0.004 -0.002 0.279 C6 C7 #8 C71 37 37 37 0 116.968 -3.009 0.020 0.062 -0.411 C71 C7 #8 C6 37 37 37 0 116.968 -3.009 0.009 0.027 -0.411 C6 C7 #8 H7 37 37 5 0 121.631 1.060 0.020 0.013 0.250 H7 C7 #8 C6 5 37 37 0 121.631 1.060 0.001 0.001 0.279 C71 C7 #8 H7 37 37 5 0 121.402 0.831 0.009 0.005 0.250 H7 C7 #8 C71 5 37 37 0 121.402 0.831 0.001 0.001 0.279 S1 C71 #9 C31 18 37 37 0 109.712 -4.279 -0.024 0.127 0.500 C31 C71 #9 S1 37 37 18 0 109.712 -4.279 0.019 -0.062 0.300 S1 C71 #9 C7 18 37 37 0 126.510 12.519 -0.024 -0.371 0.500 C7 C71 #9 S1 37 37 18 0 126.510 12.519 0.009 0.082 0.300 C31 C71 #9 C7 37 37 37 0 123.778 3.801 0.019 -0.075 -0.411 C7 C71 #9 C31 37 37 37 0 123.778 3.801 0.009 -0.034 -0.411 C2 C21 #10 H211 2 1 5 0 111.426 1.134 -0.001 -0.001 0.234 H211 C21 #10 C2 5 1 2 0 111.426 1.134 0.002 0.000 0.088 C2 C21 #10 H212 2 1 5 0 110.546 0.254 -0.001 0.000 0.234 H212 C21 #10 C2 5 1 2 0 110.546 0.254 0.001 0.000 0.088 C2 C21 #10 H213 2 1 5 0 110.544 0.252 -0.001 0.000 0.234 H213 C21 #10 C2 5 1 2 0 110.544 0.252 0.001 0.000 0.088 H211 C21 #10 H212 5 1 5 0 107.886 -0.950 0.002 0.000 0.115 H212 C21 #10 H211 5 1 5 0 107.886 -0.950 0.001 0.000 0.115 H211 C21 #10 H213 5 1 5 0 107.886 -0.950 0.002 0.000 0.115 H213 C21 #10 H211 5 1 5 0 107.886 -0.950 0.001 0.000 0.115 H212 C21 #10 H213 5 1 5 0 108.440 -0.396 0.001 0.000 0.115 H213 C21 #10 H212 5 1 5 0 108.440 -0.396 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3943 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 C3 C21 #10 18 2 2 1 0.000 0.000 0.020 S1 C2 C21 C3 #3 18 2 1 2 0.000 0.000 0.020 C3 C2 C21 S1 #1 2 2 1 18 0.000 0.000 0.020 C2 C3 C31 H3 #13 2 2 37 5 0.000 0.000 0.017 C2 C3 H3 C31 #4 2 2 5 37 0.000 0.000 0.017 C31 C3 H3 C2 #2 37 2 5 2 0.000 0.000 0.017 C3 C31 C4 C71 #9 2 37 37 37 0.000 0.000 0.031 C3 C31 C71 C4 #5 2 37 37 37 0.000 0.000 0.031 C4 C31 C71 C3 #3 37 37 37 2 0.000 0.000 0.031 C31 C4 C5 H4 #14 37 37 37 5 0.000 0.000 0.015 C31 C4 H4 C5 #6 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C31 #4 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #15 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #7 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #5 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #16 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #8 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #6 37 37 5 37 0.000 0.000 0.015 C6 C7 C71 H7 #17 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C71 #9 37 37 5 37 0.000 0.000 0.015 C71 C7 H7 C6 #7 37 37 5 37 0.000 0.000 0.015 S1 C71 C31 C7 #8 18 37 37 37 0.000 0.000 0.035 S1 C71 C7 C31 #4 18 37 37 37 0.000 0.000 0.035 C31 C71 C7 S1 #1 37 37 37 18 0.000 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 C3 #3 C31 18 2 2 37 0 -0.003 0.000 0.000 12.000 0.000 S1 C2 #2 C3 #3 H3 18 2 2 5 0 179.997 0.000 0.000 12.000 0.000 S1 C2 #2 C21 #10 H211 18 2 1 5 0 -179.999 0.000 0.000 0.000 0.000 S1 C2 #2 C21 #10 H212 18 2 1 5 0 60.040 0.000 0.000 0.000 0.000 S1 C2 #2 C21 #10 H213 18 2 1 5 0 -60.039 0.000 0.000 0.000 0.000 S1 C71 #9 C31 #4 C3 18 37 37 2 0 0.003 0.000 0.000 7.000 0.000 S1 C71 #9 C31 #4 C4 18 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 S1 C71 #9 C7 #8 C6 18 37 37 37 0 179.998 0.000 0.000 7.000 0.000 S1 C71 #9 C7 #8 H7 18 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 C2 S1 #1 C71 #9 C31 2 18 37 37 0 -0.004 -0.300 0.000 -1.200 -0.300 C2 S1 #1 C71 #9 C7 2 18 37 37 0 -179.997 0.000 0.000 -1.200 -0.300 C2 C3 #3 C31 #4 C4 2 2 37 37 1 -179.998 0.000 0.000 1.542 0.434 C2 C3 #3 C31 #4 C71 2 2 37 37 1 0.000 0.434 0.000 1.542 0.434 C3 C2 #2 S1 #1 C71 2 2 18 37 0 0.004 0.000 0.000 0.000 0.000 C3 C2 #2 S1 #1 O1 2 2 18 32 0 110.365 0.000 0.000 0.000 0.000 C3 C2 #2 S1 #1 O2 2 2 18 32 0 -110.366 0.000 0.000 0.000 0.000 C3 C2 #2 C21 #10 H211 2 2 1 5 0 -0.003 -0.034 0.501 -0.410 -0.535 C3 C2 #2 C21 #10 H212 2 2 1 5 0 -119.964 -0.717 0.501 -0.410 -0.535 C3 C2 #2 C21 #10 H213 2 2 1 5 0 119.957 -0.717 0.501 -0.410 -0.535 C3 C31 #4 C4 #5 C5 2 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C3 C31 #4 C4 #5 H4 2 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 C3 C31 #4 C71 #9 C7 2 37 37 37 0 179.996 0.000 0.000 7.000 0.000 C31 C3 #3 C2 #2 C21 37 2 2 1 0 -179.999 0.000 0.000 12.000 0.000 C31 C4 #5 C5 #6 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C31 C4 #5 C5 #6 H5 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C31 C71 #9 S1 #1 O1 37 37 18 32 0 -112.433 -1.464 -0.173 -0.965 -0.610 C31 C71 #9 S1 #1 O2 37 37 18 32 0 112.430 -1.464 -0.173 -0.965 -0.610 C31 C71 #9 C7 #8 C6 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C31 C71 #9 C7 #8 H7 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C4 C31 #4 C3 #3 H3 37 37 2 5 1 0.002 -0.357 0.000 1.308 -0.357 C4 C31 #4 C71 #9 C7 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 C7 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C5 C4 #5 C31 #4 C71 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 C71 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 H7 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C6 C5 #6 C4 #5 H4 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C7 C6 #7 C5 #6 H5 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C7 C71 #9 S1 #1 O1 37 37 18 32 0 67.574 -0.968 -0.173 -0.965 -0.610 C7 C71 #9 S1 #1 O2 37 37 18 32 0 -67.563 -0.968 -0.173 -0.965 -0.610 C71 S1 #1 C2 #2 C21 37 18 2 1 0 -179.999 0.000 0.000 0.000 0.000 C71 C31 #4 C3 #3 H3 37 37 2 5 1 -180.000 0.000 0.000 1.308 -0.357 C71 C31 #4 C4 #5 H4 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C71 C7 #8 C6 #7 H6 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C21 C2 #2 S1 #1 O1 1 2 18 32 0 -69.638 0.000 0.000 0.000 0.000 C21 C2 #2 S1 #1 O2 1 2 18 32 0 69.631 0.000 0.000 0.000 0.000 C21 C2 #2 C3 #3 H3 1 2 2 5 0 0.001 0.000 0.000 12.000 0.000 H4 C4 #5 C5 #6 H5 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H5 C5 #6 C6 #7 H6 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 H6 C6 #7 C7 #8 H7 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -6.5557 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 31.118 13.106 29.526 -16.420 19.481 -1.469 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 S1 #1 3.899 -0.118 0.252 -0.370 -12.544 4.100 0.133 C4 #5 C2 #2 3.669 0.030 0.354 -0.324 1.559 4.193 0.068 C5 #6 S1 #1 4.468 -0.108 0.044 -0.152 -14.620 4.100 0.133 C5 #6 C2 #2 4.713 -0.048 0.015 -0.063 1.623 4.193 0.068 C5 #6 C3 #3 3.794 -0.024 0.236 -0.260 1.734 4.193 0.068 C6 #7 S1 #1 4.041 -0.133 0.161 -0.293 -12.109 4.100 0.133 C6 #7 C2 #2 4.805 -0.044 0.011 -0.055 1.592 4.193 0.068 C6 #7 C3 #3 4.239 -0.067 0.059 -0.126 2.072 4.193 0.068 C6 #7 C31 #4 2.791 4.016 5.886 -1.869 -0.373 4.193 0.068 C7 #8 C2 #2 3.896 -0.048 0.171 -0.219 1.469 4.193 0.068 C7 #8 C3 #3 3.700 0.014 0.320 -0.307 1.777 4.193 0.068 C7 #8 C4 #5 2.837 3.421 5.106 -1.685 1.941 4.193 0.068 C71 #9 C5 #6 2.735 4.865 6.990 -2.125 0.121 4.193 0.068 C21 #10 C31 #4 3.781 -0.046 0.170 -0.217 0.255 4.075 0.067 C21 #10 C71 #9 3.968 -0.065 0.093 -0.158 -0.077 4.075 0.067 O1 #11 C3 #3 3.487 0.014 0.307 -0.292 8.165 3.955 0.064 O1 #11 C31 #4 3.478 0.019 0.316 -0.297 -1.303 3.955 0.064 O1 #11 C7 #8 3.327 0.135 0.531 -0.396 7.190 3.955 0.064 O1 #11 C21 #10 3.344 0.016 0.331 -0.315 -6.592 3.795 0.069 O2 #12 C3 #3 3.487 0.014 0.307 -0.292 8.165 3.955 0.064 O2 #12 C31 #4 3.478 0.019 0.316 -0.297 -1.303 3.955 0.064 O2 #12 C7 #8 3.327 0.135 0.531 -0.396 7.190 3.955 0.064 O2 #12 C21 #10 3.344 0.016 0.331 -0.315 -6.592 3.795 0.069 H3 #13 S1 #1 3.624 -0.054 0.058 -0.112 13.482 3.643 0.054 H3 #13 C4 #5 2.888 0.312 0.599 -0.287 -1.907 3.793 0.025 H3 #13 C71 #9 3.389 -0.003 0.100 -0.102 -0.098 3.793 0.025 H3 #13 C21 #10 2.905 0.143 0.368 -0.226 1.747 3.599 0.028 H4 #14 C3 #3 2.853 0.369 0.679 -0.311 -2.296 3.793 0.025 H4 #14 C6 #7 3.426 -0.008 0.087 -0.095 -1.612 3.793 0.025 H4 #14 C7 #8 3.922 -0.023 0.016 -0.039 -1.881 3.793 0.025 H4 #14 C71 #9 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025 H4 #14 H3 #13 2.766 -0.016 0.053 -0.069 2.653 2.970 0.022 H5 #15 C31 #4 3.384 -0.002 0.102 -0.103 0.309 3.793 0.025 H5 #15 C7 #8 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H5 #15 C71 #9 3.823 -0.024 0.022 -0.047 -0.116 3.793 0.025 H5 #15 H4 #14 2.484 0.052 0.190 -0.138 2.212 2.970 0.022 H6 #16 C31 #4 3.879 -0.024 0.018 -0.042 0.360 3.793 0.025 H6 #16 C4 #5 3.424 -0.008 0.088 -0.096 -1.613 3.793 0.025 H6 #16 C71 #9 3.362 0.002 0.110 -0.108 -0.099 3.793 0.025 H6 #16 H5 #15 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H7 #17 S1 #1 3.025 0.155 0.518 -0.363 16.110 3.643 0.054 H7 #17 C31 #4 3.429 -0.008 0.087 -0.095 0.305 3.793 0.025 H7 #17 C4 #5 3.921 -0.024 0.016 -0.040 -1.881 3.793 0.025 H7 #17 C5 #6 3.424 -0.008 0.088 -0.096 -1.613 3.793 0.025 H7 #17 O1 #11 3.311 -0.034 0.043 -0.077 -9.633 3.368 0.034 H7 #17 O2 #12 3.311 -0.034 0.043 -0.077 -9.633 3.368 0.034 H7 #17 H6 #16 2.505 0.042 0.173 -0.131 2.193 2.970 0.022 H211 #18 S1 #1 3.738 -0.053 0.039 -0.092 0.000 3.643 0.054 H211 #18 C3 #3 2.720 0.663 1.085 -0.421 0.000 3.793 0.025 H211 #18 H3 #13 2.644 -0.001 0.091 -0.092 0.000 2.970 0.022 H212 #19 S1 #1 3.040 0.138 0.489 -0.351 0.000 3.643 0.054 H212 #19 C3 #3 3.247 0.030 0.165 -0.135 0.000 3.793 0.025 H212 #19 O1 #11 3.091 -0.020 0.101 -0.121 0.000 3.368 0.034 H213 #20 S1 #1 3.040 0.138 0.489 -0.351 0.000 3.643 0.054 H213 #20 C3 #3 3.247 0.030 0.165 -0.135 0.000 3.793 0.025 H213 #20 O2 #12 3.091 -0.020 0.101 -0.121 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DITHIENO(3,4-B.3',4'-D)THIOPHENE 981051415 New Structure Name/Conformational Index: GAKTAN RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 2 PI electrons PI PAIR ON O OR S 2 SUBRING 2 has 6 PI electrons PI PAIR ON O OR S 3 SUBRING 3 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC EXOCYCLIC MULT BOND 6 9 EXOCYCLIC MULT BOND 7 8 EXOCYCLIC MULT BOND 4 11 EXOCYCLIC MULT BOND 5 10 SUBRING 1 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI S2 #2 STHI S3 #3 STHI C1 #4 C5 C2 #5 C5B C3 #6 C5B C4 #7 C5 C5 #8 C5A C6 #9 C5A C7 #10 C5A C8 #11 C5A H5 #12 HC H6 #13 HC H7 #14 HC H8 #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 S2 #2 44 S3 #3 44 C1 #4 78 C2 #5 64 C3 #6 64 C4 #7 78 C5 #8 63 C6 #9 63 C7 #10 63 C8 #11 63 H5 #12 5 H6 #13 5 H7 #14 5 H8 #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.138 S2 #2 -0.080 S3 #3 -0.080 C1 #4 0.094 C2 #5 -0.013 C3 #6 -0.013 C4 #7 0.094 C5 #8 -0.122 C6 #9 -0.110 C7 #10 -0.110 C8 #11 -0.122 H5 #12 0.150 H6 #13 0.150 H7 #14 0.150 H8 #15 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 75.15215 Bond Stretching 9.81304 Angle Bending 90.09513 Out-of-Plane Bending 0.00000 Stretch-Bend -21.54168 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 7.05337 vdW Attraction -7.82236 Net vdW -0.76899 Electrostatic -2.44535 RMS gradient = 3.01E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #4 44 78 0 1.881 1.734 0.147 4.361 3.711 S1 #1 C4 #7 44 78 0 1.881 1.734 0.147 4.363 3.711 S2 #2 C5 #8 44 63 0 1.726 1.717 0.009 0.020 3.589 S2 #2 C6 #9 44 63 0 1.728 1.717 0.011 0.029 3.589 S3 #3 C7 #10 44 63 0 1.728 1.717 0.011 0.030 3.589 S3 #3 C8 #11 44 63 0 1.726 1.717 0.009 0.020 3.589 C1 #4 C2 #5 78 64 0 1.435 1.422 0.013 0.062 5.492 C1 #4 C8 #11 78 63 0 1.359 1.352 0.007 0.027 7.434 C2 #5 C3 #6 64 64 0 1.451 1.418 0.033 0.308 4.313 C2 #5 C7 #10 64 63 0 1.355 1.377 -0.022 0.251 7.118 C3 #6 C4 #7 64 78 0 1.435 1.422 0.013 0.062 5.492 C3 #6 C6 #9 64 63 0 1.355 1.377 -0.022 0.253 7.118 C4 #7 C5 #8 78 63 0 1.359 1.352 0.007 0.027 7.434 C5 #8 H5 #12 63 5 0 1.081 1.080 0.001 0.000 5.531 C6 #9 H6 #13 63 5 0 1.081 1.080 0.001 0.000 5.531 C7 #10 H7 #14 63 5 0 1.081 1.080 0.001 0.000 5.531 C8 #11 H8 #15 63 5 0 1.081 1.080 0.001 0.000 5.531 TOTAL BOND STRAIN ENERGY = 9.8130 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 78 44 78 0 86.502 119.401 -32.899 26.346 0.903 C5 S2 #2 C6 63 44 63 0 93.918 88.495 5.423 1.217 1.962 C7 S3 #3 C8 63 44 63 0 93.917 88.495 5.422 1.217 1.962 S1 C1 #4 C2 44 78 64 0 113.620 142.589 -28.969 14.664 0.663 S1 C1 #4 C8 44 78 63 0 133.374 141.902 -8.528 1.144 0.677 C2 C1 #4 C8 64 78 63 0 113.007 117.779 -4.772 0.486 0.942 C1 C2 #5 C3 78 64 64 0 113.133 103.479 9.654 2.275 1.194 C1 C2 #5 C7 78 64 63 0 114.320 105.176 9.144 2.011 1.172 C3 C2 #5 C7 64 64 63 0 132.547 108.239 24.308 9.314 0.866 C2 C3 #6 C4 64 64 78 0 113.126 103.479 9.647 2.272 1.194 C2 C3 #6 C6 64 64 63 0 132.551 108.239 24.312 9.317 0.866 C4 C3 #6 C6 78 64 63 0 114.323 105.176 9.147 2.012 1.172 S1 C4 #7 C3 44 78 64 0 113.619 142.589 -28.970 14.665 0.663 S1 C4 #7 C5 44 78 63 0 133.377 141.902 -8.525 1.143 0.677 C3 C4 #7 C5 64 78 63 0 113.004 117.779 -4.775 0.486 0.942 S2 C5 #8 C4 44 63 78 0 109.701 106.254 3.447 0.309 1.217 S2 C5 #8 H5 44 63 5 0 122.742 126.141 -3.399 0.102 0.393 C4 C5 #8 H5 78 63 5 0 127.558 130.000 -2.442 0.064 0.482 S2 C6 #9 C3 44 63 64 0 109.054 108.480 0.574 0.006 0.853 S2 C6 #9 H6 44 63 5 0 120.903 126.141 -5.238 0.245 0.393 C3 C6 #9 H6 64 63 5 0 130.043 131.721 -1.678 0.036 0.577 S3 C7 #10 C2 44 63 64 0 109.053 108.480 0.573 0.006 0.853 S3 C7 #10 H7 44 63 5 0 120.909 126.141 -5.232 0.244 0.393 C2 C7 #10 H7 64 63 5 0 130.038 131.721 -1.683 0.036 0.577 S3 C8 #11 C1 44 63 78 0 109.703 106.254 3.449 0.310 1.217 S3 C8 #11 H8 44 63 5 0 122.738 126.141 -3.403 0.102 0.393 C1 C8 #11 H8 78 63 5 0 127.560 130.000 -2.440 0.064 0.482 TOTAL ANGLE STRAIN ENERGY = 90.0951 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 78 44 78 0 86.502 -32.899 0.147 -3.643 0.300 C4 S1 #1 C1 78 44 78 0 86.502 -32.899 0.147 -3.643 0.300 C5 S2 #2 C6 63 44 63 0 93.918 5.423 0.009 0.071 0.591 C6 S2 #2 C5 63 44 63 0 93.918 5.423 0.011 0.087 0.591 C7 S3 #3 C8 63 44 63 0 93.917 5.422 0.011 0.087 0.591 C8 S3 #3 C7 63 44 63 0 93.917 5.422 0.009 0.071 0.591 S1 C1 #4 C2 44 78 64 0 113.620 -28.969 0.147 -5.346 0.500 C2 C1 #4 S1 64 78 44 0 113.620 -28.969 0.013 -0.276 0.300 S1 C1 #4 C8 44 78 63 0 133.374 -8.528 0.147 -1.574 0.500 C8 C1 #4 S1 63 78 44 0 133.374 -8.528 0.007 -0.046 0.300 C2 C1 #4 C8 64 78 63 0 113.007 -4.772 0.013 -0.045 0.300 C8 C1 #4 C2 63 78 64 0 113.007 -4.772 0.007 -0.026 0.300 C1 C2 #5 C3 78 64 64 0 113.133 9.654 0.013 0.092 0.300 C3 C2 #5 C1 64 64 78 0 113.133 9.654 0.033 0.237 0.300 C1 C2 #5 C7 78 64 63 0 114.320 9.144 0.013 0.087 0.300 C7 C2 #5 C1 63 64 78 0 114.320 9.144 -0.022 -0.149 0.300 C3 C2 #5 C7 64 64 63 0 132.547 24.308 0.033 0.060 0.030 C7 C2 #5 C3 63 64 64 0 132.547 24.308 -0.022 -0.272 0.206 C2 C3 #6 C4 64 64 78 0 113.126 9.647 0.033 0.236 0.300 C4 C3 #6 C2 78 64 64 0 113.126 9.647 0.013 0.092 0.300 C2 C3 #6 C6 64 64 63 0 132.551 24.312 0.033 0.060 0.030 C6 C3 #6 C2 63 64 64 0 132.551 24.312 -0.022 -0.273 0.206 C4 C3 #6 C6 78 64 63 0 114.323 9.147 0.013 0.088 0.300 C6 C3 #6 C4 63 64 78 0 114.323 9.147 -0.022 -0.150 0.300 S1 C4 #7 C3 44 78 64 0 113.619 -28.970 0.147 -5.347 0.500 C3 C4 #7 S1 64 78 44 0 113.619 -28.970 0.013 -0.278 0.300 S1 C4 #7 C5 44 78 63 0 133.377 -8.525 0.147 -1.574 0.500 C5 C4 #7 S1 63 78 44 0 133.377 -8.525 0.007 -0.046 0.300 C3 C4 #7 C5 64 78 63 0 113.004 -4.775 0.013 -0.046 0.300 C5 C4 #7 C3 63 78 64 0 113.004 -4.775 0.007 -0.026 0.300 S2 C5 #8 C4 44 63 78 0 109.701 3.447 0.009 0.038 0.500 C4 C5 #8 S2 78 63 44 0 109.701 3.447 0.007 0.019 0.300 S2 C5 #8 H5 44 63 5 0 122.742 -3.399 0.009 -0.034 0.446 H5 C5 #8 S2 5 63 44 0 122.742 -3.399 0.001 0.000 -0.015 C4 C5 #8 H5 78 63 5 0 127.558 -2.442 0.007 -0.013 0.300 H5 C5 #8 C4 5 63 78 0 127.558 -2.442 0.001 -0.001 0.100 S2 C6 #9 C3 44 63 64 0 109.054 0.574 0.011 0.009 0.581 C3 C6 #9 S2 64 63 44 0 109.054 0.574 -0.022 -0.013 0.426 S2 C6 #9 H6 44 63 5 0 120.903 -5.238 0.011 -0.063 0.446 H6 C6 #9 S2 5 63 44 0 120.903 -5.238 0.001 0.000 -0.015 C3 C6 #9 H6 64 63 5 0 130.043 -1.678 -0.022 0.034 0.370 H6 C6 #9 C3 5 63 64 0 130.043 -1.678 0.001 0.000 0.055 S3 C7 #10 C2 44 63 64 0 109.053 0.573 0.011 0.009 0.581 C2 C7 #10 S3 64 63 44 0 109.053 0.573 -0.022 -0.013 0.426 S3 C7 #10 H7 44 63 5 0 120.909 -5.232 0.011 -0.063 0.446 H7 C7 #10 S3 5 63 44 0 120.909 -5.232 0.001 0.000 -0.015 C2 C7 #10 H7 64 63 5 0 130.038 -1.683 -0.022 0.034 0.370 H7 C7 #10 C2 5 63 64 0 130.038 -1.683 0.001 0.000 0.055 S3 C8 #11 C1 44 63 78 0 109.703 3.449 0.009 0.038 0.500 C1 C8 #11 S3 78 63 44 0 109.703 3.449 0.007 0.019 0.300 S3 C8 #11 H8 44 63 5 0 122.738 -3.403 0.009 -0.033 0.446 H8 C8 #11 S3 5 63 44 0 122.738 -3.403 0.001 0.000 -0.015 C1 C8 #11 H8 78 63 5 0 127.560 -2.440 0.007 -0.013 0.300 H8 C8 #11 C1 5 63 78 0 127.560 -2.440 0.001 -0.001 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = -21.5417 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 C8 #11 44 78 64 63 0.000 0.000 0.045 S1 C1 C8 C2 #5 44 78 63 64 0.000 0.000 0.045 C2 C1 C8 S1 #1 64 78 63 44 0.000 0.000 0.045 C1 C2 C3 C7 #10 78 64 64 63 0.000 0.000 0.040 C1 C2 C7 C3 #6 78 64 63 64 0.000 0.000 0.040 C3 C2 C7 C1 #4 64 64 63 78 0.000 0.000 0.040 C2 C3 C4 C6 #9 64 64 78 63 0.000 0.000 0.040 C2 C3 C6 C4 #7 64 64 63 78 0.000 0.000 0.040 C4 C3 C6 C2 #5 78 64 63 64 0.000 0.000 0.040 S1 C4 C3 C5 #8 44 78 64 63 0.000 0.000 0.045 S1 C4 C5 C3 #6 44 78 63 64 0.000 0.000 0.045 C3 C4 C5 S1 #1 64 78 63 44 0.000 0.000 0.045 S2 C5 C4 H5 #12 44 63 78 5 0.000 0.000 0.050 S2 C5 H5 C4 #7 44 63 5 78 0.000 0.000 0.050 C4 C5 H5 S2 #2 78 63 5 44 0.000 0.000 0.050 S2 C6 C3 H6 #13 44 63 64 5 0.000 0.000 0.014 S2 C6 H6 C3 #6 44 63 5 64 0.000 0.000 0.014 C3 C6 H6 S2 #2 64 63 5 44 0.000 0.000 0.014 S3 C7 C2 H7 #14 44 63 64 5 0.000 0.000 0.014 S3 C7 H7 C2 #5 44 63 5 64 0.000 0.000 0.014 C2 C7 H7 S3 #3 64 63 5 44 0.000 0.000 0.014 S3 C8 C1 H8 #15 44 63 78 5 0.000 0.000 0.050 S3 C8 H8 C1 #4 44 63 5 78 0.000 0.000 0.050 C1 C8 H8 S3 #3 78 63 5 44 0.000 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 C2 #5 C3 44 78 64 64 0 -0.003 0.000 0.000 6.000 0.000 S1 C1 #4 C2 #5 C7 44 78 64 63 0 179.999 0.000 0.000 6.000 0.000 S1 C1 #4 C8 #11 S3 44 78 63 44 0 -179.996 0.000 0.000 6.000 0.000 S1 C1 #4 C8 #11 H8 44 78 63 5 0 0.005 0.000 0.000 6.000 0.000 S1 C4 #7 C3 #6 C2 44 78 64 64 0 0.001 0.000 0.000 6.000 0.000 S1 C4 #7 C3 #6 C6 44 78 64 63 0 -179.999 0.000 0.000 6.000 0.000 S1 C4 #7 C5 #8 S2 44 78 63 44 0 179.998 0.000 0.000 6.000 0.000 S1 C4 #7 C5 #8 H5 44 78 63 5 0 -0.001 0.000 0.000 6.000 0.000 S2 C5 #8 C4 #7 C3 44 63 78 64 0 0.001 0.000 0.000 6.000 0.000 S2 C6 #9 C3 #6 C2 44 63 64 64 0 -179.999 0.000 0.000 7.000 0.000 S2 C6 #9 C3 #6 C4 44 63 64 78 0 0.001 0.000 0.000 7.000 0.000 S3 C7 #10 C2 #5 C1 44 63 64 78 0 -0.003 0.000 0.000 7.000 0.000 S3 C7 #10 C2 #5 C3 44 63 64 64 0 179.999 0.000 0.000 7.000 0.000 S3 C8 #11 C1 #4 C2 44 63 78 64 0 -0.001 0.000 0.000 6.000 0.000 C1 S1 #1 C4 #7 C3 78 44 78 64 0 -0.002 0.000 0.000 2.846 0.000 C1 S1 #1 C4 #7 C5 78 44 78 63 0 -180.000 0.000 0.000 2.846 0.000 C1 C2 #5 C3 #6 C4 78 64 64 78 0 0.001 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 C6 78 64 64 63 0 -179.999 0.000 0.000 7.000 0.000 C1 C2 #5 C7 #10 H7 78 64 63 5 0 -179.998 0.000 0.000 7.000 0.000 C1 C8 #11 S3 #3 C7 78 63 44 63 0 0.000 0.000 0.000 7.000 0.000 C2 C1 #4 S1 #1 C4 64 78 44 78 0 0.003 0.000 0.000 2.846 0.000 C2 C1 #4 C8 #11 H8 64 78 63 5 0 180.000 0.000 0.000 6.000 0.000 C2 C3 #6 C4 #7 C5 64 64 78 63 0 179.999 0.000 0.000 6.000 0.000 C2 C3 #6 C6 #9 H6 64 64 63 5 0 0.000 0.000 0.000 7.000 0.000 C2 C7 #10 S3 #3 C8 64 63 44 63 0 0.002 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 C8 64 64 78 63 0 -179.998 0.000 0.000 6.000 0.000 C3 C2 #5 C7 #10 H7 64 64 63 5 0 0.003 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H5 64 78 63 5 0 -179.999 0.000 0.000 6.000 0.000 C3 C6 #9 S2 #2 C5 64 63 44 63 0 0.000 0.000 0.000 7.000 0.000 C4 S1 #1 C1 #4 C8 78 44 78 63 0 179.997 0.000 0.000 2.846 0.000 C4 C3 #6 C2 #5 C7 78 64 64 63 0 180.000 0.000 0.000 7.000 0.000 C4 C3 #6 C6 #9 H6 78 64 63 5 0 180.000 0.000 0.000 7.000 0.000 C4 C5 #8 S2 #2 C6 78 63 44 63 0 0.000 0.000 0.000 7.000 0.000 C5 S2 #2 C6 #9 H6 63 44 63 5 0 -180.000 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 C6 63 78 64 63 0 -0.001 0.000 0.000 6.000 0.000 C6 S2 #2 C5 #8 H5 63 44 63 5 0 179.999 0.000 0.000 7.000 0.000 C6 C3 #6 C2 #5 C7 63 64 64 63 0 0.000 0.000 0.000 7.000 0.000 C7 S3 #3 C8 #11 H8 63 44 63 5 0 179.999 0.000 0.000 7.000 0.000 C7 C2 #5 C1 #4 C8 63 64 78 63 0 0.003 0.000 0.000 6.000 0.000 C8 S3 #3 C7 #10 H7 63 44 63 5 0 179.997 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -3.214 -0.769 7.053 -7.822 -2.445 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 4.405 -0.267 0.242 -0.508 0.617 4.369 0.268 S3 #3 S1 #1 4.405 -0.267 0.242 -0.509 0.617 4.369 0.268 C1 #4 S2 #2 4.800 -0.097 0.031 -0.127 -0.515 4.286 0.134 C2 #5 S2 #2 3.964 -0.088 0.357 -0.445 0.065 4.286 0.134 C3 #6 S3 #3 3.964 -0.089 0.357 -0.445 0.065 4.286 0.134 C4 #7 S3 #3 4.800 -0.097 0.031 -0.127 -0.515 4.286 0.134 C5 #8 C1 #4 3.937 -0.054 0.150 -0.205 -0.716 4.193 0.068 C5 #8 C2 #5 3.621 0.060 0.413 -0.352 0.108 4.193 0.068 C6 #9 S1 #1 4.037 -0.111 0.285 -0.395 0.925 4.286 0.134 C6 #9 S3 #3 4.917 -0.086 0.022 -0.108 0.588 4.286 0.134 C6 #9 C1 #4 3.736 -0.003 0.284 -0.287 -0.680 4.193 0.068 C7 #10 S1 #1 4.037 -0.111 0.285 -0.395 0.925 4.286 0.134 C7 #10 S2 #2 4.917 -0.086 0.022 -0.108 0.588 4.286 0.134 C7 #10 C4 #7 3.736 -0.003 0.284 -0.287 -0.680 4.193 0.068 C7 #10 C6 #9 3.283 0.572 1.234 -0.662 0.904 4.193 0.068 C8 #11 C3 #6 3.621 0.060 0.413 -0.352 0.108 4.193 0.068 C8 #11 C4 #7 3.937 -0.054 0.150 -0.205 -0.716 4.193 0.068 H5 #12 S1 #1 3.349 0.064 0.315 -0.252 -1.517 3.929 0.044 H5 #12 C3 #6 3.375 0.000 0.105 -0.105 -0.142 3.793 0.025 H5 #12 C6 #9 3.582 -0.021 0.051 -0.071 -1.131 3.793 0.025 H6 #13 C2 #5 3.041 0.141 0.347 -0.206 -0.157 3.793 0.025 H6 #13 C4 #7 3.396 -0.004 0.097 -0.101 1.019 3.793 0.025 H6 #13 C5 #8 3.575 -0.020 0.052 -0.072 -1.257 3.793 0.025 H6 #13 C7 #10 3.322 0.010 0.127 -0.117 -1.625 3.793 0.025 H7 #14 C1 #4 3.396 -0.004 0.097 -0.101 1.019 3.793 0.025 H7 #14 C3 #6 3.041 0.141 0.347 -0.206 -0.157 3.793 0.025 H7 #14 C6 #9 3.322 0.010 0.127 -0.117 -1.625 3.793 0.025 H7 #14 C8 #11 3.575 -0.020 0.052 -0.072 -1.257 3.793 0.025 H7 #14 H6 #13 3.005 -0.021 0.019 -0.040 2.446 2.970 0.022 H8 #15 S1 #1 3.349 0.064 0.315 -0.252 -1.517 3.929 0.044 H8 #15 C2 #5 3.375 0.000 0.105 -0.105 -0.142 3.793 0.025 H8 #15 C7 #10 3.582 -0.021 0.051 -0.071 -1.131 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-HYDROXYCYCLOBUTENE-3,4-DIONE (AT 133 DEG.K, GROWTH REGULA 981051415 New Structure Name/Conformational Index: GANHUY RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CR O2 #2 O=CR O4 #3 OC=C C1 #4 C=OR C2 #5 C=OR C3 #6 CE4R C4 #7 CE4R H3 #8 HC H40 #9 HOCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 O4 #3 6 C1 #4 3 C2 #5 3 C3 #6 30 C4 #7 30 H3 #8 5 H40 #9 29 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O4 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 H3 #8 0.000 H40 #9 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 O4 #3 -0.527 C1 #4 0.641 C2 #5 0.641 C3 #6 -0.221 C4 #7 0.006 H3 #8 0.150 H40 #9 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 60.73198 Bond Stretching 1.02682 Angle Bending 14.66180 Out-of-Plane Bending 0.00000 Stretch-Bend -1.79657 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -0.06700 Total Torsion -0.06700 Nonbonded vdW Repulsion 2.87451 vdW Attraction -2.50605 Net vdW 0.36846 Electrostatic 46.53847 RMS gradient = 2.70E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #4 7 3 0 1.204 1.222 -0.018 0.318 12.950 O2 #2 C2 #5 7 3 0 1.203 1.222 -0.019 0.335 12.950 O4 #3 C4 #7 6 30 0 1.280 1.271 0.009 0.055 9.359 O4 #3 H40 #9 6 29 0 0.978 0.973 0.005 0.013 7.839 C1 #4 C2 #5 3 3 1 1.490 1.489 0.001 0.001 4.418 C1 #4 C4 #7 3 30 1 1.483 1.471 0.012 0.049 4.481 C2 #5 C3 #6 3 30 1 1.461 1.471 -0.010 0.035 4.481 C3 #6 C4 #7 30 30 0 1.361 1.343 0.018 0.221 9.579 C3 #6 H3 #8 30 5 0 1.087 1.086 0.001 0.000 5.176 TOTAL BOND STRAIN ENERGY = 1.0268 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 O4 #3 H40 30 6 29 0 109.137 108.000 1.137 0.028 0.986 O1 C1 #4 C2 7 3 3 1 134.452 117.024 17.428 5.375 0.919 O1 C1 #4 C4 7 3 30 1 138.030 129.010 9.020 1.625 0.972 C2 C1 #4 C4 3 3 30 8 87.517 87.789 -0.272 0.002 1.353 O2 C2 #5 C1 7 3 3 1 133.386 117.024 16.362 4.778 0.919 O2 C2 #5 C3 7 3 30 1 139.171 129.010 10.161 2.044 0.972 C1 C2 #5 C3 3 3 30 8 87.443 87.789 -0.346 0.004 1.353 C2 C3 #6 C4 3 30 30 7 93.521 93.102 0.419 0.005 1.260 C2 C3 #6 H3 3 30 5 1 134.714 135.975 -1.261 0.014 0.410 C4 C3 #6 H3 30 30 5 0 131.765 132.652 -0.887 0.006 0.364 O4 C4 #7 C1 6 30 3 1 134.714 137.596 -2.882 0.157 0.845 O4 C4 #7 C3 6 30 30 0 133.767 139.045 -5.278 0.555 0.876 C1 C4 #7 C3 3 30 30 7 91.519 93.102 -1.583 0.070 1.260 TOTAL ANGLE STRAIN ENERGY = 14.6618 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 O4 #3 H40 30 6 29 0 109.137 1.137 0.009 0.008 0.300 H40 O4 #3 C4 29 6 30 0 109.137 1.137 0.005 0.001 0.100 O1 C1 #4 C2 7 3 3 1 134.452 17.428 -0.018 -0.687 0.866 C2 C1 #4 O1 3 3 7 1 134.452 17.428 0.001 -0.006 -0.093 O1 C1 #4 C4 7 3 30 2 138.030 9.020 -0.018 -0.123 0.300 C4 C1 #4 O1 30 3 7 2 138.030 9.020 0.012 0.085 0.300 C2 C1 #4 C4 3 3 30 11 87.517 -0.272 0.001 0.000 0.300 C4 C1 #4 C2 30 3 3 11 87.517 -0.272 0.012 -0.003 0.300 O2 C2 #5 C1 7 3 3 1 133.386 16.362 -0.019 -0.663 0.866 C1 C2 #5 O2 3 3 7 1 133.386 16.362 0.001 -0.006 -0.093 O2 C2 #5 C3 7 3 30 2 139.171 10.161 -0.019 -0.143 0.300 C3 C2 #5 O2 30 3 7 2 139.171 10.161 -0.010 -0.080 0.300 C1 C2 #5 C3 3 3 30 11 87.443 -0.346 0.001 0.000 0.300 C3 C2 #5 C1 30 3 3 11 87.443 -0.346 -0.010 0.003 0.300 C2 C3 #6 C4 3 30 30 9 93.521 0.419 -0.010 -0.003 0.300 C4 C3 #6 C2 30 30 3 9 93.521 0.419 0.018 0.006 0.300 C2 C3 #6 H3 3 30 5 1 134.714 -1.261 -0.010 0.010 0.300 H3 C3 #6 C2 5 30 3 1 134.714 -1.261 0.001 0.000 0.100 C4 C3 #6 H3 30 30 5 0 131.765 -0.887 0.018 -0.002 0.054 H3 C3 #6 C4 5 30 30 0 131.765 -0.887 0.001 0.000 0.267 O4 C4 #7 C1 6 30 3 1 134.714 -2.882 0.009 -0.020 0.300 C1 C4 #7 O4 3 30 6 1 134.714 -2.882 0.012 -0.027 0.300 O4 C4 #7 C3 6 30 30 0 133.767 -5.278 0.009 -0.036 0.300 C3 C4 #7 O4 30 30 6 0 133.767 -5.278 0.018 -0.073 0.300 C1 C4 #7 C3 3 30 30 9 91.519 -1.583 0.012 -0.015 0.300 C3 C4 #7 C1 30 30 3 9 91.519 -1.583 0.018 -0.022 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -1.7966 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 C4 #7 7 3 3 30 0.000 0.000 0.130 O1 C1 C4 C2 #5 7 3 30 3 0.000 0.000 0.130 C2 C1 C4 O1 #1 3 3 30 7 0.000 0.000 0.130 O2 C2 C1 C3 #6 7 3 3 30 0.000 0.000 0.130 O2 C2 C3 C1 #4 7 3 30 3 0.000 0.000 0.130 C1 C2 C3 O2 #2 3 3 30 7 0.000 0.000 0.130 C2 C3 C4 H3 #8 3 30 30 5 0.000 0.000 0.010 C2 C3 H3 C4 #7 3 30 5 30 0.000 0.000 0.010 C4 C3 H3 C2 #5 30 30 5 3 0.000 0.000 0.010 O4 C4 C1 C3 #6 6 30 3 30 0.000 0.000 0.010 O4 C4 C3 C1 #4 6 30 30 3 0.000 0.000 0.010 C1 C4 C3 O4 #3 3 30 30 6 0.000 0.000 0.010 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #4 C2 #5 O2 7 3 3 7 1 0.009 -0.067 -0.260 1.084 0.193 O1 C1 #4 C2 #5 C3 7 3 3 30 1 -179.996 0.000 0.000 0.600 0.000 O1 C1 #4 C4 #7 O4 7 3 30 6 1 -0.002 0.000 0.000 1.800 0.000 O1 C1 #4 C4 #7 C3 7 3 30 30 1 179.995 0.000 0.000 1.800 0.000 O2 C2 #5 C1 #4 C4 7 3 3 30 1 -179.997 0.000 0.000 0.600 0.000 O2 C2 #5 C3 #6 C4 7 3 30 30 1 179.996 0.000 0.000 1.800 0.000 O2 C2 #5 C3 #6 H3 7 3 30 5 1 -0.006 0.000 0.000 1.800 0.000 O4 C4 #7 C1 #4 C2 6 30 3 3 1 -179.997 0.000 0.000 1.800 0.000 O4 C4 #7 C3 #6 C2 6 30 30 3 0 179.997 0.000 0.000 12.000 0.000 O4 C4 #7 C3 #6 H3 6 30 30 5 0 -0.001 0.000 0.000 12.000 0.000 C1 C2 #5 C3 #6 C4 3 3 30 30 4 0.001 0.000 0.000 1.800 0.000 C1 C2 #5 C3 #6 H3 3 3 30 5 1 179.999 0.000 0.000 1.800 0.000 C1 C4 #7 O4 #3 H40 3 30 6 29 2 0.002 0.000 0.000 3.600 0.000 C1 C4 #7 C3 #6 C2 3 30 30 3 4 -0.001 0.000 0.000 1.800 0.000 C1 C4 #7 C3 #6 H3 3 30 30 5 0 -179.999 0.000 0.000 12.000 0.000 C2 C1 #4 C4 #7 C3 3 3 30 30 4 0.001 0.000 0.000 1.800 0.000 C3 C2 #5 C1 #4 C4 30 3 3 30 4 -0.001 0.000 0.000 1.800 0.000 C3 C4 #7 O4 #3 H40 30 30 6 29 0 -179.995 0.000 0.000 3.600 0.000 TOTAL TORSION STRAIN ENERGY = -0.0670 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 46.907 0.368 2.875 -2.506 46.538 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.160 -0.027 0.266 -0.293 25.206 3.493 0.076 O4 #3 O1 #1 3.281 -0.055 0.189 -0.244 22.461 3.526 0.076 C2 #5 O4 #3 3.337 0.022 0.335 -0.313 -24.841 3.799 0.067 C3 #6 O1 #1 3.244 0.184 0.598 -0.414 9.525 3.916 0.061 C4 #7 O2 #2 3.260 0.164 0.565 -0.401 -0.257 3.916 0.061 H3 #8 O2 #2 3.136 -0.033 0.064 -0.097 -6.684 3.280 0.036 H3 #8 O4 #3 2.973 -0.004 0.142 -0.146 -6.513 3.325 0.035 H3 #8 C1 #4 3.126 0.028 0.174 -0.146 7.539 3.633 0.027 H40 #9 C1 #4 2.648 0.184 0.457 -0.273 26.631 3.299 0.033 H40 #9 C3 #6 3.178 -0.024 0.074 -0.098 -7.673 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-BROMOBENZO(B)THIOPHENE 1,1-DIOXIDE 981051415 New Structure Name/Conformational Index: GAPMEP RING 1 HAS 2 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR S1 #2 SO2 O1 #3 O2S O2 #4 O2S C2 #5 C=C C3 #6 C=C C31 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C71 #12 CB H3 #13 HC H7 #14 HC H6 #15 HC H5 #16 HC H4 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 S1 #2 18 O1 #3 32 O2 #4 32 C2 #5 2 C3 #6 2 C31 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C71 #12 37 H3 #13 5 H7 #14 5 H6 #15 5 H5 #16 5 H4 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C2 #5 0.000 C3 #6 0.000 C31 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C71 #12 0.000 H3 #13 0.000 H7 #14 0.000 H6 #15 0.000 H5 #16 0.000 H4 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.110 S1 #2 1.326 O1 #3 -0.650 O2 #4 -0.650 C2 #5 0.093 C3 #6 -0.178 C31 #7 0.028 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.150 C7 #11 -0.150 C71 #12 -0.009 H3 #13 0.150 H7 #14 0.150 H6 #15 0.150 H5 #16 0.150 H4 #17 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 58.68368 Bond Stretching 1.42335 Angle Bending 10.72214 Out-of-Plane Bending 0.00000 Stretch-Bend -0.43621 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -5.05345 Total Torsion -5.05345 Nonbonded vdW Repulsion 27.87382 vdW Attraction -15.63732 Net vdW 12.23650 Electrostatic 39.79136 RMS gradient = 3.21E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C2 #5 13 2 0 1.836 1.854 -0.018 0.085 3.413 S1 #2 O1 #3 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #2 O2 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #2 C2 #5 18 2 0 1.743 1.728 0.015 0.057 3.789 S1 #2 C71 #12 18 37 0 1.751 1.770 -0.019 0.089 3.281 C2 #5 C3 #6 2 2 0 1.341 1.333 0.008 0.047 9.505 C3 #6 C31 #7 2 37 1 1.459 1.449 0.010 0.036 5.007 C3 #6 H3 #13 2 5 0 1.080 1.083 -0.003 0.003 5.170 C31 #7 C4 #8 37 37 0 1.385 1.374 0.011 0.049 5.573 C31 #7 C71 #12 37 37 0 1.394 1.374 0.020 0.157 5.573 C4 #8 C5 #9 37 37 0 1.402 1.374 0.028 0.292 5.573 C4 #8 H4 #17 37 5 0 1.086 1.084 0.002 0.002 5.306 C5 #9 C6 #10 37 37 0 1.407 1.374 0.033 0.408 5.573 C5 #9 H5 #16 37 5 0 1.089 1.084 0.005 0.008 5.306 C6 #10 C7 #11 37 37 0 1.394 1.374 0.020 0.152 5.573 C6 #10 H6 #15 37 5 0 1.088 1.084 0.004 0.007 5.306 C7 #11 C71 #12 37 37 0 1.383 1.374 0.009 0.030 5.573 C7 #11 H7 #14 37 5 0 1.085 1.084 0.001 0.000 5.306 TOTAL BOND STRAIN ENERGY = 1.4233 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #2 O2 32 18 32 0 122.841 120.924 1.917 0.125 1.569 O1 S1 #2 C2 32 18 2 0 111.364 108.979 2.385 0.174 1.422 O1 S1 #2 C71 32 18 37 0 107.270 105.280 1.990 0.128 1.497 O2 S1 #2 C2 32 18 2 0 111.360 108.979 2.381 0.174 1.422 O2 S1 #2 C71 32 18 37 0 107.274 105.280 1.994 0.129 1.497 C2 S1 #2 C71 2 18 37 0 92.043 100.489 -8.446 2.092 1.263 BR1 C2 #5 S1 13 2 18 0 118.979 113.616 5.363 0.687 1.132 BR1 C2 #5 C3 13 2 2 0 128.234 122.717 5.517 0.556 0.867 S1 C2 #5 C3 18 2 2 0 112.786 114.561 -1.775 0.073 1.044 C2 C3 #6 C31 2 2 37 1 112.261 117.508 -5.247 0.374 0.598 C2 C3 #6 H3 2 2 5 0 125.301 121.004 4.297 0.210 0.535 C31 C3 #6 H3 37 2 5 1 122.438 117.423 5.015 0.261 0.491 C3 C31 #7 C4 2 37 37 1 127.802 119.695 8.107 0.968 0.712 C3 C31 #7 C71 2 37 37 1 113.077 119.695 -6.618 0.715 0.712 C4 C31 #7 C71 37 37 37 0 119.121 119.977 -0.856 0.011 0.669 C31 C4 #8 C5 37 37 37 0 118.600 119.977 -1.377 0.028 0.669 C31 C4 #8 H4 37 37 5 0 121.369 120.571 0.798 0.008 0.563 C5 C4 #8 H4 37 37 5 0 120.031 120.571 -0.540 0.004 0.563 C4 C5 #9 C6 37 37 37 0 121.054 119.977 1.077 0.017 0.669 C4 C5 #9 H5 37 37 5 0 119.591 120.571 -0.980 0.012 0.563 C6 C5 #9 H5 37 37 5 0 119.355 120.571 -1.216 0.018 0.563 C5 C6 #10 C7 37 37 37 0 120.508 119.977 0.531 0.004 0.669 C5 C6 #10 H6 37 37 5 0 119.628 120.571 -0.943 0.011 0.563 C7 C6 #10 H6 37 37 5 0 119.864 120.571 -0.707 0.006 0.563 C6 C7 #11 C71 37 37 37 0 116.943 119.977 -3.034 0.138 0.669 C6 C7 #11 H7 37 37 5 0 121.605 120.571 1.034 0.013 0.563 C71 C7 #11 H7 37 37 5 0 121.452 120.571 0.881 0.010 0.563 S1 C71 #12 C31 18 37 37 0 109.833 113.991 -4.158 0.401 1.029 S1 C71 #12 C7 18 37 37 0 126.393 113.991 12.402 3.169 1.029 C31 C71 #12 C7 37 37 37 0 123.774 119.977 3.797 0.206 0.669 TOTAL ANGLE STRAIN ENERGY = 10.7221 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #2 O2 32 18 32 0 122.841 1.917 -0.001 -0.002 0.404 O2 S1 #2 O1 32 18 32 0 122.841 1.917 -0.001 -0.002 0.404 O1 S1 #2 C2 32 18 2 0 111.364 2.385 -0.001 -0.002 0.300 C2 S1 #2 O1 2 18 32 0 111.364 2.385 0.015 0.026 0.300 O1 S1 #2 C71 32 18 37 0 107.270 1.990 -0.001 -0.001 0.300 C71 S1 #2 O1 37 18 32 0 107.270 1.990 -0.019 -0.029 0.300 O2 S1 #2 C2 32 18 2 0 111.360 2.381 -0.001 -0.002 0.300 C2 S1 #2 O2 2 18 32 0 111.360 2.381 0.015 0.026 0.300 O2 S1 #2 C71 32 18 37 0 107.274 1.994 -0.001 -0.001 0.300 C71 S1 #2 O2 37 18 32 0 107.274 1.994 -0.019 -0.029 0.300 C2 S1 #2 C71 2 18 37 0 92.043 -8.446 0.015 -0.094 0.300 C71 S1 #2 C2 37 18 2 0 92.043 -8.446 -0.019 0.122 0.300 BR1 C2 #5 S1 13 2 18 0 118.979 5.363 -0.018 -0.123 0.500 S1 C2 #5 BR1 18 2 13 0 118.979 5.363 0.015 0.099 0.500 BR1 C2 #5 C3 13 2 2 0 128.234 5.517 -0.018 -0.126 0.500 C3 C2 #5 BR1 2 2 13 0 128.234 5.517 0.008 0.035 0.300 S1 C2 #5 C3 18 2 2 0 112.786 -1.775 0.015 -0.033 0.500 C3 C2 #5 S1 2 2 18 0 112.786 -1.775 0.008 -0.011 0.300 C2 C3 #6 C31 2 2 37 2 112.261 -5.247 0.008 -0.016 0.143 C31 C3 #6 C2 37 2 2 2 112.261 -5.247 0.010 -0.023 0.172 C2 C3 #6 H3 2 2 5 0 125.301 4.297 0.008 0.019 0.207 H3 C3 #6 C2 5 2 2 0 125.301 4.297 -0.003 -0.005 0.157 C31 C3 #6 H3 37 2 5 2 122.438 5.015 0.010 0.036 0.288 H3 C3 #6 C31 5 2 37 2 122.438 5.015 -0.003 -0.005 0.153 C3 C31 #7 C4 2 37 37 1 127.802 8.107 0.010 0.066 0.321 C4 C31 #7 C3 37 37 2 1 127.802 8.107 0.011 0.053 0.235 C3 C31 #7 C71 2 37 37 1 113.077 -6.618 0.010 -0.054 0.321 C71 C31 #7 C3 37 37 2 1 113.077 -6.618 0.020 -0.079 0.235 C4 C31 #7 C71 37 37 37 0 119.121 -0.856 0.011 0.010 -0.411 C71 C31 #7 C4 37 37 37 0 119.121 -0.856 0.020 0.018 -0.411 C31 C4 #8 C5 37 37 37 0 118.600 -1.377 0.011 0.016 -0.411 C5 C4 #8 C31 37 37 37 0 118.600 -1.377 0.028 0.039 -0.411 C31 C4 #8 H4 37 37 5 0 121.369 0.798 0.011 0.006 0.250 H4 C4 #8 C31 5 37 37 0 121.369 0.798 0.002 0.001 0.279 C5 C4 #8 H4 37 37 5 0 120.031 -0.540 0.028 -0.009 0.250 H4 C4 #8 C5 5 37 37 0 120.031 -0.540 0.002 -0.001 0.279 C4 C5 #9 C6 37 37 37 0 121.054 1.077 0.028 -0.031 -0.411 C6 C5 #9 C4 37 37 37 0 121.054 1.077 0.033 -0.037 -0.411 C4 C5 #9 H5 37 37 5 0 119.591 -0.980 0.028 -0.017 0.250 H5 C5 #9 C4 5 37 37 0 119.591 -0.980 0.005 -0.003 0.279 C6 C5 #9 H5 37 37 5 0 119.355 -1.216 0.033 -0.025 0.250 H5 C5 #9 C6 5 37 37 0 119.355 -1.216 0.005 -0.004 0.279 C5 C6 #10 C7 37 37 37 0 120.508 0.531 0.033 -0.018 -0.411 C7 C6 #10 C5 37 37 37 0 120.508 0.531 0.020 -0.011 -0.411 C5 C6 #10 H6 37 37 5 0 119.628 -0.943 0.033 -0.019 0.250 H6 C6 #10 C5 5 37 37 0 119.628 -0.943 0.004 -0.003 0.279 C7 C6 #10 H6 37 37 5 0 119.864 -0.707 0.020 -0.009 0.250 H6 C6 #10 C7 5 37 37 0 119.864 -0.707 0.004 -0.002 0.279 C6 C7 #11 C71 37 37 37 0 116.943 -3.034 0.020 0.062 -0.411 C71 C7 #11 C6 37 37 37 0 116.943 -3.034 0.009 0.027 -0.411 C6 C7 #11 H7 37 37 5 0 121.605 1.034 0.020 0.013 0.250 H7 C7 #11 C6 5 37 37 0 121.605 1.034 0.001 0.001 0.279 C71 C7 #11 H7 37 37 5 0 121.452 0.881 0.009 0.005 0.250 H7 C7 #11 C71 5 37 37 0 121.452 0.881 0.001 0.001 0.279 S1 C71 #12 C31 18 37 37 0 109.833 -4.158 -0.019 0.100 0.500 C31 C71 #12 S1 37 37 18 0 109.833 -4.158 0.020 -0.063 0.300 S1 C71 #12 C7 18 37 37 0 126.393 12.402 -0.019 -0.297 0.500 C7 C71 #12 S1 37 37 18 0 126.393 12.402 0.009 0.082 0.300 C31 C71 #12 C7 37 37 37 0 123.774 3.797 0.020 -0.079 -0.411 C7 C71 #12 C31 37 37 37 0 123.774 3.797 0.009 -0.034 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4362 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- BR1 C2 S1 C3 #6 13 2 18 2 0.000 0.000 0.020 BR1 C2 C3 S1 #2 13 2 2 18 0.000 0.000 0.020 S1 C2 C3 BR1 #1 18 2 2 13 0.000 0.000 0.020 C2 C3 C31 H3 #13 2 2 37 5 0.000 0.000 0.017 C2 C3 H3 C31 #7 2 2 5 37 0.000 0.000 0.017 C31 C3 H3 C2 #5 37 2 5 2 0.000 0.000 0.017 C3 C31 C4 C71 #12 2 37 37 37 0.000 0.000 0.031 C3 C31 C71 C4 #8 2 37 37 37 0.000 0.000 0.031 C4 C31 C71 C3 #6 37 37 37 2 0.000 0.000 0.031 C31 C4 C5 H4 #17 37 37 37 5 0.000 0.000 0.015 C31 C4 H4 C5 #9 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C31 #7 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #10 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #8 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #15 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #11 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #9 37 37 5 37 0.000 0.000 0.015 C6 C7 C71 H7 #14 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C71 #12 37 37 5 37 0.000 0.000 0.015 C71 C7 H7 C6 #10 37 37 5 37 0.000 0.000 0.015 S1 C71 C31 C7 #11 18 37 37 37 0.000 0.000 0.035 S1 C71 C7 C31 #7 18 37 37 37 0.000 0.000 0.035 C31 C71 C7 S1 #2 37 37 37 18 0.000 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C2 #5 S1 #2 O1 13 2 18 32 0 70.548 0.000 0.000 0.000 0.000 BR1 C2 #5 S1 #2 O2 13 2 18 32 0 -70.554 0.000 0.000 0.000 0.000 BR1 C2 #5 S1 #2 C71 13 2 18 37 0 179.995 0.000 0.000 0.000 0.000 BR1 C2 #5 C3 #6 C31 13 2 2 37 0 -179.994 0.000 0.000 12.000 0.000 BR1 C2 #5 C3 #6 H3 13 2 2 5 0 0.004 0.000 0.000 12.000 0.000 S1 C2 #5 C3 #6 C31 18 2 2 37 0 0.000 0.000 0.000 12.000 0.000 S1 C2 #5 C3 #6 H3 18 2 2 5 0 179.998 0.000 0.000 12.000 0.000 S1 C71 #12 C31 #7 C3 18 37 37 2 0 0.000 0.000 0.000 7.000 0.000 S1 C71 #12 C31 #7 C4 18 37 37 37 0 179.997 0.000 0.000 7.000 0.000 S1 C71 #12 C7 #11 C6 18 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 S1 C71 #12 C7 #11 H7 18 37 37 5 0 0.002 0.000 0.000 7.000 0.000 O1 S1 #2 C2 #5 C3 32 18 2 2 0 -109.447 0.000 0.000 0.000 0.000 O1 S1 #2 C71 #12 C31 32 18 37 37 0 113.130 -1.459 -0.173 -0.965 -0.610 O1 S1 #2 C71 #12 C7 32 18 37 37 0 -66.872 -0.956 -0.173 -0.965 -0.610 O2 S1 #2 C2 #5 C3 32 18 2 2 0 109.451 0.000 0.000 0.000 0.000 O2 S1 #2 C71 #12 C31 32 18 37 37 0 -113.127 -1.459 -0.173 -0.965 -0.610 O2 S1 #2 C71 #12 C7 32 18 37 37 0 66.871 -0.956 -0.173 -0.965 -0.610 C2 S1 #2 C71 #12 C31 2 18 37 37 0 0.000 -0.300 0.000 -1.200 -0.300 C2 S1 #2 C71 #12 C7 2 18 37 37 0 179.997 0.000 0.000 -1.200 -0.300 C2 C3 #6 C31 #7 C4 2 2 37 37 1 -179.996 0.000 0.000 1.542 0.434 C2 C3 #6 C31 #7 C71 2 2 37 37 1 0.000 0.434 0.000 1.542 0.434 C3 C2 #5 S1 #2 C71 2 2 18 37 0 0.000 0.000 0.000 0.000 0.000 C3 C31 #7 C4 #8 C5 2 37 37 37 0 179.996 0.000 0.000 7.000 0.000 C3 C31 #7 C4 #8 H4 2 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 C3 C31 #7 C71 #12 C7 2 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 C31 C4 #8 C5 #9 C6 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C31 C4 #8 C5 #9 H5 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C31 C71 #12 C7 #11 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C31 C71 #12 C7 #11 H7 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C4 C31 #7 C3 #6 H3 37 37 2 5 1 0.006 -0.357 0.000 1.308 -0.357 C4 C31 #7 C71 #12 C7 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 C7 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 H6 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C5 C4 #8 C31 #7 C71 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 C71 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H7 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C6 C5 #9 C4 #8 H4 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C7 C6 #10 C5 #9 H5 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C71 C31 #7 C3 #6 H3 37 37 2 5 1 -179.999 0.000 0.000 1.308 -0.357 C71 C31 #7 C4 #8 H4 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C71 C7 #11 C6 #10 H6 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 H7 C7 #11 C6 #10 H6 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 H6 C6 #10 C5 #9 H5 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 H5 C5 #9 C4 #8 H4 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -5.0534 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 52.028 12.236 27.874 -15.637 39.791 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 BR1 #1 3.598 0.003 0.639 -0.636 4.882 4.049 0.147 O2 #4 BR1 #1 3.598 0.003 0.639 -0.636 4.882 4.049 0.147 C3 #6 O1 #3 3.499 0.008 0.294 -0.286 8.136 3.955 0.064 C3 #6 O2 #4 3.499 0.008 0.294 -0.286 8.137 3.955 0.064 C31 #7 BR1 #1 4.121 -0.155 0.250 -0.405 -0.187 4.265 0.162 C31 #7 O1 #3 3.479 0.018 0.315 -0.297 -1.303 3.955 0.064 C31 #7 O2 #4 3.479 0.018 0.315 -0.297 -1.303 3.955 0.064 C4 #8 S1 #2 3.905 -0.119 0.247 -0.367 -12.524 4.100 0.133 C4 #8 C2 #5 3.659 0.036 0.365 -0.329 -0.937 4.193 0.068 C5 #9 S1 #2 4.472 -0.108 0.043 -0.151 -14.605 4.100 0.133 C5 #9 C2 #5 4.701 -0.049 0.015 -0.064 -0.975 4.193 0.068 C5 #9 C3 #6 3.793 -0.024 0.237 -0.261 1.734 4.193 0.068 C6 #10 S1 #2 4.044 -0.133 0.159 -0.292 -12.100 4.100 0.133 C6 #10 C2 #5 4.792 -0.045 0.012 -0.056 -0.957 4.193 0.068 C6 #10 C3 #6 4.238 -0.067 0.059 -0.126 2.072 4.193 0.068 C6 #10 C31 #7 2.791 4.018 5.888 -1.870 -0.374 4.193 0.068 C7 #11 O1 #3 3.309 0.154 0.564 -0.410 7.228 3.955 0.064 C7 #11 O2 #4 3.310 0.154 0.564 -0.410 7.228 3.955 0.064 C7 #11 C2 #5 3.884 -0.046 0.178 -0.224 -0.883 4.193 0.068 C7 #11 C3 #6 3.700 0.014 0.320 -0.307 1.777 4.193 0.068 C7 #11 C4 #8 2.838 3.409 5.090 -1.682 1.941 4.193 0.068 C71 #12 BR1 #1 4.304 -0.161 0.144 -0.305 0.057 4.265 0.162 C71 #12 C5 #9 2.735 4.867 6.992 -2.125 0.121 4.193 0.068 H3 #13 BR1 #1 3.152 0.272 0.709 -0.437 -1.283 3.900 0.055 H3 #13 S1 #2 3.628 -0.054 0.057 -0.111 13.468 3.643 0.054 H3 #13 C4 #8 2.893 0.305 0.589 -0.284 -1.904 3.793 0.025 H3 #13 C71 #12 3.391 -0.003 0.099 -0.102 -0.098 3.793 0.025 H7 #14 S1 #2 3.027 0.153 0.515 -0.362 16.101 3.643 0.054 H7 #14 O1 #3 3.289 -0.034 0.047 -0.080 -9.696 3.368 0.034 H7 #14 O2 #4 3.289 -0.034 0.047 -0.080 -9.696 3.368 0.034 H7 #14 C31 #7 3.430 -0.008 0.086 -0.095 0.305 3.793 0.025 H7 #14 C4 #8 3.923 -0.023 0.016 -0.039 -1.881 3.793 0.025 H7 #14 C5 #9 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025 H6 #15 C31 #7 3.879 -0.024 0.018 -0.042 0.360 3.793 0.025 H6 #15 C4 #8 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025 H6 #15 C71 #12 3.362 0.002 0.110 -0.108 -0.099 3.793 0.025 H6 #15 H7 #14 2.504 0.042 0.173 -0.131 2.194 2.970 0.022 H5 #16 C31 #7 3.384 -0.002 0.102 -0.103 0.309 3.793 0.025 H5 #16 C7 #11 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H5 #16 C71 #12 3.823 -0.024 0.022 -0.047 -0.116 3.793 0.025 H5 #16 H6 #15 2.479 0.055 0.195 -0.140 2.216 2.970 0.022 H4 #17 C3 #6 2.854 0.367 0.677 -0.310 -2.295 3.793 0.025 H4 #17 C6 #10 3.426 -0.008 0.087 -0.095 -1.612 3.793 0.025 H4 #17 C7 #11 3.924 -0.023 0.016 -0.039 -1.880 3.793 0.025 H4 #17 C71 #12 3.393 -0.003 0.098 -0.102 -0.098 3.793 0.025 H4 #17 H3 #13 2.773 -0.016 0.051 -0.067 2.646 2.970 0.022 H4 #17 H5 #16 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-AMINO-4-METHYLFURAZAN N-OXIDE 981051415 New Structure Name/Conformational Index: GAVKOD RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR O2 #2 OXN N1 #3 N5A N2 #4 N5AX N3 #5 NC=N C1 #6 C5B C2 #7 C5B C3 #8 CR H1 #9 HNCN H2 #10 HNCN H31 #11 HC H32 #12 HC H33 #13 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 O2 #2 32 N1 #3 65 N2 #4 82 N3 #5 40 C1 #6 64 C2 #7 64 C3 #8 1 H1 #9 28 H2 #10 28 H31 #11 5 H32 #12 5 H33 #13 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 H1 #9 0.000 H2 #10 0.000 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.117 O2 #2 -0.633 N1 #3 -0.410 N2 #4 0.953 N3 #5 -0.883 C1 #6 0.108 C2 #7 0.001 C3 #8 0.181 H1 #9 0.400 H2 #10 0.400 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 89.18749 Bond Stretching 0.16096 Angle Bending 4.75160 Out-of-Plane Bending -0.14572 Stretch-Bend 0.28075 Bond Torsion Rotatable Bonds 0.51960 Ring Bonds 0.02042 Total Torsion 0.54002 Nonbonded vdW Repulsion 6.31888 vdW Attraction -4.79563 Net vdW 1.52324 Electrostatic 82.07665 RMS gradient = 4.37E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #3 59 65 0 1.397 1.388 0.009 0.025 4.756 O1 #1 N2 #4 59 82 0 1.434 1.431 0.003 0.003 3.855 O2 #2 N2 #4 32 82 0 1.254 1.252 0.002 0.003 8.594 N1 #3 C1 #6 65 64 0 1.339 1.335 0.004 0.009 8.258 N2 #4 C2 #7 82 64 0 1.348 1.346 0.002 0.001 6.794 N3 #5 C2 #7 40 64 0 1.360 1.351 0.009 0.035 6.644 N3 #5 H1 #9 40 28 0 1.022 1.018 0.004 0.006 6.576 N3 #5 H2 #10 40 28 0 1.017 1.018 -0.001 0.001 6.576 C1 #6 C2 #7 64 64 0 1.408 1.418 -0.010 0.031 4.313 C1 #6 C3 #8 64 1 0 1.481 1.469 0.012 0.042 4.518 C3 #8 H31 #11 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #8 H32 #12 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #8 H33 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.1610 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 N2 65 59 82 0 107.780 103.624 4.156 0.685 1.864 O1 N1 #3 C1 59 65 64 0 106.451 103.452 2.999 0.345 1.788 O1 N2 #4 O2 59 82 32 0 117.421 114.660 2.761 0.273 1.666 O1 N2 #4 C2 59 82 64 0 107.535 105.660 1.875 0.119 1.563 O2 N2 #4 C2 32 82 64 0 134.996 131.706 3.290 0.249 1.075 C2 N3 #5 H1 64 40 28 0 120.017 117.057 2.960 0.124 0.659 C2 N3 #5 H2 64 40 28 0 122.984 117.057 5.927 0.486 0.659 H1 N3 #5 H2 28 40 28 0 113.791 109.160 4.631 0.255 0.560 N1 C1 #6 C2 65 64 64 0 111.241 113.570 -2.329 0.111 0.916 N1 C1 #6 C3 65 64 1 0 120.215 120.640 -0.425 0.004 0.963 C2 C1 #6 C3 64 64 1 0 128.544 128.061 0.483 0.004 0.766 N2 C2 #7 N3 82 64 40 0 123.158 115.934 7.224 1.285 1.183 N2 C2 #7 C1 82 64 64 0 106.985 108.553 -1.568 0.066 1.210 N3 C2 #7 C1 40 64 64 0 129.856 123.853 6.003 0.702 0.928 C1 C3 #8 H31 64 1 5 0 110.341 110.457 -0.116 0.000 0.622 C1 C3 #8 H32 64 1 5 0 111.721 110.457 1.264 0.022 0.622 C1 C3 #8 H33 64 1 5 0 110.429 110.457 -0.028 0.000 0.622 H31 C3 #8 H32 5 1 5 0 107.995 108.836 -0.841 0.008 0.516 H31 C3 #8 H33 5 1 5 0 108.342 108.836 -0.494 0.003 0.516 H32 C3 #8 H33 5 1 5 0 107.898 108.836 -0.938 0.010 0.516 TOTAL ANGLE STRAIN ENERGY = 4.7516 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 N2 65 59 82 0 107.780 4.156 0.009 0.027 0.300 N2 O1 #1 N1 82 59 65 0 107.780 4.156 0.003 0.011 0.300 O1 N1 #3 C1 59 65 64 0 106.451 2.999 0.009 0.076 1.177 C1 N1 #3 O1 64 65 59 0 106.451 2.999 0.004 0.018 0.594 O1 N2 #4 O2 59 82 32 0 117.421 2.761 0.003 0.007 0.300 O2 N2 #4 O1 32 82 59 0 117.421 2.761 0.002 0.005 0.300 O1 N2 #4 C2 59 82 64 0 107.535 1.875 0.003 0.005 0.300 C2 N2 #4 O1 64 82 59 0 107.535 1.875 0.002 0.002 0.300 O2 N2 #4 C2 32 82 64 0 134.996 3.290 0.002 0.006 0.300 C2 N2 #4 O2 64 82 32 0 134.996 3.290 0.002 0.004 0.300 C2 N3 #5 H1 64 40 28 0 120.017 2.960 0.009 0.019 0.300 H1 N3 #5 C2 28 40 64 0 120.017 2.960 0.004 0.003 0.100 C2 N3 #5 H2 64 40 28 0 122.984 5.927 0.009 0.038 0.300 H2 N3 #5 C2 28 40 64 0 122.984 5.927 -0.001 -0.002 0.100 H1 N3 #5 H2 28 40 28 0 113.791 4.631 0.004 0.004 0.094 H2 N3 #5 H1 28 40 28 0 113.791 4.631 -0.001 -0.002 0.094 N1 C1 #6 C2 65 64 64 0 111.241 -2.329 0.004 -0.009 0.403 C2 C1 #6 N1 64 64 65 0 111.241 -2.329 -0.010 0.005 0.079 N1 C1 #6 C3 65 64 1 0 120.215 -0.425 0.004 -0.001 0.300 C3 C1 #6 N1 1 64 65 0 120.215 -0.425 0.012 -0.004 0.300 C2 C1 #6 C3 64 64 1 0 128.544 0.483 -0.010 -0.004 0.300 C3 C1 #6 C2 1 64 64 0 128.544 0.483 0.012 0.004 0.300 N2 C2 #7 N3 82 64 40 0 123.158 7.224 0.002 0.009 0.300 N3 C2 #7 N2 40 64 82 0 123.158 7.224 0.009 0.047 0.300 N2 C2 #7 C1 82 64 64 0 106.985 -1.568 0.002 -0.002 0.300 C1 C2 #7 N2 64 64 82 0 106.985 -1.568 -0.010 0.012 0.300 N3 C2 #7 C1 40 64 64 0 129.856 6.003 0.009 0.039 0.300 C1 C2 #7 N3 64 64 40 0 129.856 6.003 -0.010 -0.045 0.300 C1 C3 #8 H31 64 1 5 0 110.341 -0.116 0.012 -0.001 0.300 H31 C3 #8 C1 5 1 64 0 110.341 -0.116 0.002 0.000 0.100 C1 C3 #8 H32 64 1 5 0 111.721 1.264 0.012 0.011 0.300 H32 C3 #8 C1 5 1 64 0 111.721 1.264 0.002 0.001 0.100 C1 C3 #8 H33 64 1 5 0 110.429 -0.028 0.012 0.000 0.300 H33 C3 #8 C1 5 1 64 0 110.429 -0.028 0.002 0.000 0.100 H31 C3 #8 H32 5 1 5 0 107.995 -0.841 0.002 0.000 0.115 H32 C3 #8 H31 5 1 5 0 107.995 -0.841 0.002 0.000 0.115 H31 C3 #8 H33 5 1 5 0 108.342 -0.494 0.002 0.000 0.115 H33 C3 #8 H31 5 1 5 0 108.342 -0.494 0.002 0.000 0.115 H32 C3 #8 H33 5 1 5 0 107.898 -0.938 0.002 -0.001 0.115 H33 C3 #8 H32 5 1 5 0 107.898 -0.938 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2807 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N2 O2 C2 #7 59 82 32 64 2.039 0.000 0.000 O1 N2 C2 O2 #2 59 82 64 32 -1.898 0.000 0.000 O2 N2 C2 O1 #1 32 82 64 59 2.560 0.000 0.000 C2 N3 H1 H2 #10 64 40 28 28 17.913 -0.049 -0.007 C2 N3 H2 H1 #9 64 40 28 28 -18.511 -0.053 -0.007 H1 N3 H2 C2 #7 28 40 28 64 16.921 -0.044 -0.007 N1 C1 C2 C3 #8 65 64 64 1 0.101 0.000 0.040 N1 C1 C3 C2 #7 65 64 1 64 -0.109 0.000 0.040 C2 C1 C3 N1 #3 64 64 1 65 0.120 0.000 0.040 N2 C2 N3 C1 #6 82 64 40 64 0.000 0.000 0.040 N2 C2 C1 N3 #5 82 64 64 40 0.000 0.000 0.040 N3 C2 C1 N2 #4 40 64 64 82 0.000 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1457 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #3 C1 #6 C2 59 65 64 64 0 -0.051 0.000 0.000 7.000 0.000 O1 N1 #3 C1 #6 C3 59 65 64 1 0 -179.934 0.000 0.000 7.000 0.000 O1 N2 #4 C2 #7 N3 59 82 64 40 0 179.179 0.001 0.000 6.000 0.000 O1 N2 #4 C2 #7 C1 59 82 64 64 0 -0.835 0.001 0.000 6.000 0.000 O2 N2 #4 O1 #1 N1 32 82 59 65 0 178.686 0.002 0.000 3.600 0.000 O2 N2 #4 C2 #7 N3 32 82 64 40 0 1.864 0.006 0.000 6.000 0.000 O2 N2 #4 C2 #7 C1 32 82 64 64 0 -178.150 0.006 0.000 6.000 0.000 N1 O1 #1 N2 #4 C2 65 59 82 64 0 0.825 0.001 0.000 3.600 0.000 N1 C1 #6 C2 #7 N2 65 64 64 82 0 0.576 0.001 0.000 7.000 0.000 N1 C1 #6 C2 #7 N3 65 64 64 40 0 -179.439 0.001 0.000 7.000 0.000 N1 C1 #6 C3 #8 H31 65 64 1 5 0 116.653 0.000 0.000 0.000 0.000 N1 C1 #6 C3 #8 H32 65 64 1 5 0 -3.503 0.000 0.000 0.000 0.000 N1 C1 #6 C3 #8 H33 65 64 1 5 0 -123.596 0.000 0.000 0.000 0.000 N2 O1 #1 N1 #3 C1 82 59 65 64 0 -0.463 0.000 0.000 7.000 0.000 N2 C2 #7 N3 #5 H1 82 64 40 28 0 -8.655 0.082 0.000 3.600 0.000 N2 C2 #7 N3 #5 H2 82 64 40 28 0 -167.145 0.178 0.000 3.600 0.000 N2 C2 #7 C1 #6 C3 82 64 64 1 0 -179.553 0.000 0.000 7.000 0.000 N3 C2 #7 C1 #6 C3 40 64 64 1 0 0.432 0.000 0.000 7.000 0.000 C1 C2 #7 N3 #5 H1 64 64 40 28 0 171.362 0.081 0.000 3.600 0.000 C1 C2 #7 N3 #5 H2 64 64 40 28 0 12.872 0.179 0.000 3.600 0.000 C2 C1 #6 C3 #8 H31 64 64 1 5 0 -63.208 0.000 0.000 0.000 0.000 C2 C1 #6 C3 #8 H32 64 64 1 5 0 176.636 0.000 0.000 0.000 0.000 C2 C1 #6 C3 #8 H33 64 64 1 5 0 56.543 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.5400 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 84.119 1.523 6.319 -4.796 82.077 0.520 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O2 #2 3.452 -0.040 0.215 -0.255 18.444 3.767 0.072 N3 #5 O1 #1 3.556 -0.064 0.122 -0.187 7.141 3.717 0.070 N3 #5 O2 #2 2.989 0.492 1.139 -0.647 45.807 3.767 0.072 N3 #5 N1 #3 3.591 -0.046 0.197 -0.243 24.746 3.890 0.072 C1 #6 O2 #2 3.463 0.027 0.333 -0.306 -4.838 3.955 0.064 C3 #8 O1 #1 3.606 -0.063 0.108 -0.171 -1.444 3.747 0.067 C3 #8 N2 #4 3.662 -0.057 0.150 -0.207 11.574 3.891 0.070 C3 #8 N3 #5 3.204 0.271 0.784 -0.513 -12.232 3.914 0.070 H1 #9 N2 #4 2.624 -0.017 0.014 -0.031 35.511 2.582 0.017 H1 #9 C1 #6 3.396 -0.031 0.032 -0.063 3.116 3.403 0.031 H2 #10 C1 #6 2.833 0.085 0.291 -0.206 3.725 3.403 0.031 H2 #10 C3 #8 3.044 -0.024 0.083 -0.107 7.769 3.276 0.033 H31 #11 N1 #3 3.144 0.006 0.140 -0.134 0.000 3.563 0.030 H31 #11 N3 #5 3.284 -0.018 0.083 -0.101 0.000 3.563 0.030 H31 #11 C2 #7 2.957 0.221 0.468 -0.247 0.000 3.793 0.025 H31 #11 H2 #10 2.894 -0.020 0.013 -0.033 0.000 2.792 0.021 H32 #12 N1 #3 2.564 0.770 1.269 -0.498 0.000 3.563 0.030 H32 #12 C2 #7 3.481 -0.014 0.072 -0.086 0.000 3.793 0.025 H33 #13 N1 #3 3.184 -0.003 0.120 -0.124 0.000 3.563 0.030 H33 #13 N3 #5 3.212 -0.009 0.108 -0.117 0.000 3.563 0.030 H33 #13 C2 #7 2.920 0.267 0.535 -0.268 0.000 3.793 0.025 H33 #13 H2 #10 2.920 -0.020 0.012 -0.031 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-METHYL-5-PHENYL-THIAZOLIN-4-ONE 981051415 New Structure Name/Conformational Index: GAVMEV RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C5A S2 #2 STHI C3 #3 C5A N4 #4 N5B C5 #5 C5B O6 #6 OC=C C7 #7 CR C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB C13 #13 CB H6 #14 HOCC H72 #15 HC H9 #16 HC H11 #17 HC H13 #18 HC H71 #19 HC H73 #20 HC H10 #21 HC H12 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 63 S2 #2 44 C3 #3 63 N4 #4 66 C5 #5 64 O6 #6 6 C7 #7 1 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 C13 #13 37 H6 #14 29 H72 #15 5 H9 #16 5 H11 #17 5 H13 #18 5 H71 #19 5 H73 #20 5 H10 #21 5 H12 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 S2 #2 0.000 C3 #3 0.000 N4 #4 0.000 C5 #5 0.000 O6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 C13 #13 0.000 H6 #14 0.000 H72 #15 0.000 H9 #16 0.000 H11 #17 0.000 H13 #18 0.000 H71 #19 0.000 H73 #20 0.000 H10 #21 0.000 H12 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.013 S2 #2 -0.080 C3 #3 0.198 N4 #4 -0.565 C5 #5 0.289 O6 #6 -0.512 C7 #7 0.180 C8 #8 0.053 C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150 C13 #13 -0.150 H6 #14 0.450 H72 #15 0.000 H9 #16 0.150 H11 #17 0.150 H13 #18 0.150 H71 #19 0.000 H73 #20 0.000 H10 #21 0.150 H12 #22 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 4.85703 Bond Stretching 1.90168 Angle Bending 2.85117 Out-of-Plane Bending 0.00767 Stretch-Bend -0.11578 Bond Torsion Rotatable Bonds 3.26006 Ring Bonds 0.01950 Total Torsion 3.27956 Nonbonded vdW Repulsion 35.92887 vdW Attraction -18.83789 Net vdW 17.09098 Electrostatic -20.15824 RMS gradient = 3.50E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 S2 #2 63 44 0 1.725 1.717 0.008 0.015 3.589 C1 #1 C5 #5 63 64 0 1.384 1.377 0.007 0.024 7.118 C1 #1 C8 #8 63 37 1 1.468 1.436 0.032 0.369 5.178 S2 #2 C3 #3 44 63 0 1.717 1.717 0.000 0.000 3.589 C3 #3 N4 #4 63 66 0 1.315 1.313 0.002 0.002 8.326 C3 #3 C7 #7 63 1 0 1.488 1.471 0.017 0.091 4.481 N4 #4 C5 #5 66 64 0 1.371 1.369 0.002 0.002 4.456 C5 #5 O6 #6 64 6 0 1.341 1.345 -0.004 0.009 6.664 O6 #6 H6 #14 6 29 0 0.972 0.973 -0.001 0.000 7.839 C7 #7 H72 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #7 H71 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #7 H73 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #8 C9 #9 37 37 0 1.404 1.374 0.030 0.344 5.573 C8 #8 C13 #13 37 37 0 1.403 1.374 0.029 0.321 5.573 C9 #9 C10 #10 37 37 0 1.398 1.374 0.024 0.223 5.573 C9 #9 H9 #16 37 5 0 1.087 1.084 0.003 0.005 5.306 C10 #10 C11 #11 37 37 0 1.393 1.374 0.019 0.133 5.573 C10 #10 H10 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #11 C12 #12 37 37 0 1.392 1.374 0.018 0.131 5.573 C11 #11 H11 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C12 #12 C13 #13 37 37 0 1.398 1.374 0.024 0.216 5.573 C12 #12 H12 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 C13 #13 H13 #18 37 5 0 1.088 1.084 0.004 0.007 5.306 TOTAL BOND STRAIN ENERGY = 1.9017 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 C1 #1 C5 44 63 64 0 107.897 108.480 -0.583 0.006 0.853 S2 C1 #1 C8 44 63 37 1 120.952 121.637 -0.685 0.009 0.915 C5 C1 #1 C8 64 63 37 1 131.131 131.784 -0.653 0.007 0.742 C1 S2 #2 C3 63 44 63 0 90.063 88.495 1.568 0.105 1.962 S2 C3 #3 N4 44 63 66 0 115.707 114.516 1.191 0.026 0.854 S2 C3 #3 C7 44 63 1 0 119.901 122.101 -2.200 0.097 0.902 N4 C3 #3 C7 66 63 1 0 124.392 127.610 -3.218 0.201 0.865 C3 N4 #4 C5 63 66 64 0 109.113 103.779 5.334 0.724 1.206 C1 C5 #5 N4 63 64 66 0 117.217 111.621 5.596 0.685 1.038 C1 C5 #5 O6 63 64 6 0 122.874 120.985 1.889 0.086 1.112 N4 C5 #5 O6 66 64 6 0 119.907 123.890 -3.983 0.413 1.156 C5 O6 #6 H6 64 6 29 0 105.550 108.922 -3.372 0.236 0.923 C3 C7 #7 H72 63 1 5 0 110.841 110.467 0.374 0.002 0.621 C3 C7 #7 H71 63 1 5 0 110.435 110.467 -0.032 0.000 0.621 C3 C7 #7 H73 63 1 5 0 110.836 110.467 0.369 0.002 0.621 H72 C7 #7 H71 5 1 5 0 107.912 108.836 -0.924 0.010 0.516 H72 C7 #7 H73 5 1 5 0 108.806 108.836 -0.030 0.000 0.516 H71 C7 #7 H73 5 1 5 0 107.908 108.836 -0.928 0.010 0.516 C1 C8 #8 C9 63 37 37 1 121.589 120.190 1.399 0.038 0.894 C1 C8 #8 C13 63 37 37 1 120.199 120.190 0.009 0.000 0.894 C9 C8 #8 C13 37 37 37 0 118.211 119.977 -1.766 0.046 0.669 C8 C9 #9 C10 37 37 37 0 120.865 119.977 0.888 0.012 0.669 C8 C9 #9 H9 37 37 5 0 120.667 120.571 0.096 0.000 0.563 C10 C9 #9 H9 37 37 5 0 118.463 120.571 -2.108 0.056 0.563 C9 C10 #10 C11 37 37 37 0 120.092 119.977 0.115 0.000 0.669 C9 C10 #10 H10 37 37 5 0 119.891 120.571 -0.680 0.006 0.563 C11 C10 #10 H10 37 37 5 0 120.017 120.571 -0.554 0.004 0.563 C10 C11 #11 C12 37 37 37 0 119.826 119.977 -0.151 0.000 0.669 C10 C11 #11 H11 37 37 5 0 120.104 120.571 -0.467 0.003 0.563 C12 C11 #11 H11 37 37 5 0 120.070 120.571 -0.501 0.003 0.563 C11 C12 #12 C13 37 37 37 0 120.052 119.977 0.075 0.000 0.669 C11 C12 #12 H12 37 37 5 0 120.105 120.571 -0.466 0.003 0.563 C13 C12 #12 H12 37 37 5 0 119.843 120.571 -0.728 0.007 0.563 C8 C13 #13 C12 37 37 37 0 120.952 119.977 0.975 0.014 0.669 C8 C13 #13 H13 37 37 5 0 120.296 120.571 -0.275 0.001 0.563 C12 C13 #13 H13 37 37 5 0 118.752 120.571 -1.819 0.041 0.563 TOTAL ANGLE STRAIN ENERGY = 2.8512 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 C1 #1 C5 44 63 64 0 107.897 -0.583 0.008 -0.006 0.581 C5 C1 #1 S2 64 63 44 0 107.897 -0.583 0.007 -0.004 0.426 S2 C1 #1 C8 44 63 37 1 120.952 -0.685 0.008 -0.007 0.500 C8 C1 #1 S2 37 63 44 1 120.952 -0.685 0.032 -0.017 0.300 C5 C1 #1 C8 64 63 37 1 131.131 -0.653 0.007 -0.003 0.300 C8 C1 #1 C5 37 63 64 1 131.131 -0.653 0.032 -0.016 0.300 C1 S2 #2 C3 63 44 63 0 90.063 1.568 0.008 0.018 0.591 C3 S2 #2 C1 63 44 63 0 90.063 1.568 0.000 0.000 0.591 S2 C3 #3 N4 44 63 66 0 115.707 1.191 0.000 0.000 0.542 N4 C3 #3 S2 66 63 44 0 115.707 1.191 0.002 0.002 0.365 S2 C3 #3 C7 44 63 1 0 119.901 -2.200 0.000 0.001 0.500 C7 C3 #3 S2 1 63 44 0 119.901 -2.200 0.017 -0.028 0.300 N4 C3 #3 C7 66 63 1 0 124.392 -3.218 0.002 -0.005 0.300 C7 C3 #3 N4 1 63 66 0 124.392 -3.218 0.017 -0.042 0.300 C3 N4 #4 C5 63 66 64 0 109.113 5.334 0.002 0.006 0.213 C5 N4 #4 C3 64 66 63 0 109.113 5.334 0.002 -0.005 -0.173 C1 C5 #5 N4 63 64 66 0 117.217 5.596 0.007 0.017 0.171 N4 C5 #5 C1 66 64 63 0 117.217 5.596 0.002 0.002 0.078 C1 C5 #5 O6 63 64 6 0 122.874 1.889 0.007 0.010 0.300 O6 C5 #5 C1 6 64 63 0 122.874 1.889 -0.004 -0.006 0.300 N4 C5 #5 O6 66 64 6 0 119.907 -3.983 0.002 -0.007 0.300 O6 C5 #5 N4 6 64 66 0 119.907 -3.983 -0.004 0.013 0.300 C5 O6 #6 H6 64 6 29 0 105.550 -3.372 -0.004 0.011 0.300 H6 O6 #6 C5 29 6 64 0 105.550 -3.372 -0.001 0.000 0.100 C3 C7 #7 H72 63 1 5 0 110.841 0.374 0.017 0.005 0.300 H72 C7 #7 C3 5 1 63 0 110.841 0.374 0.002 0.000 0.100 C3 C7 #7 H71 63 1 5 0 110.435 -0.032 0.017 0.000 0.300 H71 C7 #7 C3 5 1 63 0 110.435 -0.032 0.002 0.000 0.100 C3 C7 #7 H73 63 1 5 0 110.836 0.369 0.017 0.005 0.300 H73 C7 #7 C3 5 1 63 0 110.836 0.369 0.002 0.000 0.100 H72 C7 #7 H71 5 1 5 0 107.912 -0.924 0.002 0.000 0.115 H71 C7 #7 H72 5 1 5 0 107.912 -0.924 0.002 0.000 0.115 H72 C7 #7 H73 5 1 5 0 108.806 -0.030 0.002 0.000 0.115 H73 C7 #7 H72 5 1 5 0 108.806 -0.030 0.002 0.000 0.115 H71 C7 #7 H73 5 1 5 0 107.908 -0.928 0.002 0.000 0.115 H73 C7 #7 H71 5 1 5 0 107.908 -0.928 0.002 0.000 0.115 C1 C8 #8 C9 63 37 37 2 121.589 1.399 0.032 0.034 0.300 C9 C8 #8 C1 37 37 63 2 121.589 1.399 0.030 0.032 0.300 C1 C8 #8 C13 63 37 37 2 120.199 0.009 0.032 0.000 0.300 C13 C8 #8 C1 37 37 63 2 120.199 0.009 0.029 0.000 0.300 C9 C8 #8 C13 37 37 37 0 118.211 -1.766 0.030 0.055 -0.411 C13 C8 #8 C9 37 37 37 0 118.211 -1.766 0.029 0.053 -0.411 C8 C9 #9 C10 37 37 37 0 120.865 0.888 0.030 -0.028 -0.411 C10 C9 #9 C8 37 37 37 0 120.865 0.888 0.024 -0.022 -0.411 C8 C9 #9 H9 37 37 5 0 120.667 0.096 0.030 0.002 0.250 H9 C9 #9 C8 5 37 37 0 120.667 0.096 0.003 0.000 0.279 C10 C9 #9 H9 37 37 5 0 118.463 -2.108 0.024 -0.032 0.250 H9 C9 #9 C10 5 37 37 0 118.463 -2.108 0.003 -0.005 0.279 C9 C10 #10 C11 37 37 37 0 120.092 0.115 0.024 -0.003 -0.411 C11 C10 #10 C9 37 37 37 0 120.092 0.115 0.019 -0.002 -0.411 C9 C10 #10 H10 37 37 5 0 119.891 -0.680 0.024 -0.010 0.250 H10 C10 #10 C9 5 37 37 0 119.891 -0.680 0.003 -0.001 0.279 C11 C10 #10 H10 37 37 5 0 120.017 -0.554 0.019 -0.006 0.250 H10 C10 #10 C11 5 37 37 0 120.017 -0.554 0.003 -0.001 0.279 C10 C11 #11 C12 37 37 37 0 119.826 -0.151 0.019 0.003 -0.411 C12 C11 #11 C10 37 37 37 0 119.826 -0.151 0.018 0.003 -0.411 C10 C11 #11 H11 37 37 5 0 120.104 -0.467 0.019 -0.005 0.250 H11 C11 #11 C10 5 37 37 0 120.104 -0.467 0.003 -0.001 0.279 C12 C11 #11 H11 37 37 5 0 120.070 -0.501 0.018 -0.006 0.250 H11 C11 #11 C12 5 37 37 0 120.070 -0.501 0.003 -0.001 0.279 C11 C12 #12 C13 37 37 37 0 120.052 0.075 0.018 -0.001 -0.411 C13 C12 #12 C11 37 37 37 0 120.052 0.075 0.024 -0.002 -0.411 C11 C12 #12 H12 37 37 5 0 120.105 -0.466 0.018 -0.005 0.250 H12 C12 #12 C11 5 37 37 0 120.105 -0.466 0.003 -0.001 0.279 C13 C12 #12 H12 37 37 5 0 119.843 -0.728 0.024 -0.011 0.250 H12 C12 #12 C13 5 37 37 0 119.843 -0.728 0.003 -0.001 0.279 C8 C13 #13 C12 37 37 37 0 120.952 0.975 0.029 -0.029 -0.411 C12 C13 #13 C8 37 37 37 0 120.952 0.975 0.024 -0.024 -0.411 C8 C13 #13 H13 37 37 5 0 120.296 -0.275 0.029 -0.005 0.250 H13 C13 #13 C8 5 37 37 0 120.296 -0.275 0.004 -0.001 0.279 C12 C13 #13 H13 37 37 5 0 118.752 -1.819 0.024 -0.027 0.250 H13 C13 #13 C12 5 37 37 0 118.752 -1.819 0.004 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1158 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 C1 C5 C8 #8 44 63 64 37 1.223 0.002 0.050 S2 C1 C8 C5 #5 44 63 37 64 -1.358 0.002 0.050 C5 C1 C8 S2 #2 64 63 37 44 1.546 0.003 0.050 S2 C3 N4 C7 #7 44 63 66 1 -0.069 0.000 0.050 S2 C3 C7 N4 #4 44 63 1 66 0.072 0.000 0.050 N4 C3 C7 S2 #2 66 63 1 44 -0.076 0.000 0.050 C1 C5 N4 O6 #6 63 64 66 6 -0.469 0.000 0.040 C1 C5 O6 N4 #4 63 64 6 66 0.496 0.000 0.040 N4 C5 O6 C1 #1 66 64 6 63 -0.481 0.000 0.040 C1 C8 C9 C13 #13 63 37 37 37 0.319 0.000 0.035 C1 C8 C13 C9 #9 63 37 37 37 -0.314 0.000 0.035 C9 C8 C13 C1 #1 37 37 37 63 0.308 0.000 0.035 C8 C9 C10 H9 #16 37 37 37 5 -0.658 0.000 0.015 C8 C9 H9 C10 #10 37 37 5 37 0.656 0.000 0.015 C10 C9 H9 C8 #8 37 37 5 37 -0.642 0.000 0.015 C9 C10 C11 H10 #21 37 37 37 5 -0.207 0.000 0.015 C9 C10 H10 C11 #11 37 37 5 37 0.207 0.000 0.015 C11 C10 H10 C9 #9 37 37 5 37 -0.207 0.000 0.015 C10 C11 C12 H11 #17 37 37 37 5 -0.203 0.000 0.015 C10 C11 H11 C12 #12 37 37 5 37 0.204 0.000 0.015 C12 C11 H11 C10 #10 37 37 5 37 -0.203 0.000 0.015 C11 C12 C13 H12 #22 37 37 37 5 -0.095 0.000 0.015 C11 C12 H12 C13 #13 37 37 5 37 0.096 0.000 0.015 C13 C12 H12 C11 #11 37 37 5 37 -0.095 0.000 0.015 C8 C13 C12 H13 #18 37 37 37 5 -0.152 0.000 0.015 C8 C13 H13 C12 #12 37 37 5 37 0.151 0.000 0.015 C12 C13 H13 C8 #8 37 37 5 37 -0.149 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0077 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 S2 #2 C3 #3 N4 63 44 63 66 0 0.255 0.000 0.000 7.000 0.000 C1 S2 #2 C3 #3 C7 63 44 63 1 0 -179.825 0.000 0.000 7.000 0.000 C1 C5 #5 N4 #4 C3 63 64 66 63 0 -0.463 0.000 0.000 7.000 0.000 C1 C5 #5 O6 #6 H6 63 64 6 29 0 -178.481 0.003 0.000 3.600 0.000 C1 C8 #8 C9 #9 C10 63 37 37 37 0 179.966 0.000 0.000 7.000 0.000 C1 C8 #8 C9 #9 H9 63 37 37 5 0 -0.799 0.001 0.000 7.000 0.000 C1 C8 #8 C13 #13 C12 63 37 37 37 0 -179.947 0.000 0.000 7.000 0.000 C1 C8 #8 C13 #13 H13 63 37 37 5 0 -0.123 0.000 0.000 7.000 0.000 S2 C1 #1 C5 #5 N4 44 63 64 66 0 0.638 0.001 0.000 7.000 0.000 S2 C1 #1 C5 #5 O6 44 63 64 6 0 -179.920 0.000 0.000 7.000 0.000 S2 C1 #1 C8 #8 C9 44 63 37 37 1 -43.347 0.848 0.000 1.800 0.000 S2 C1 #1 C8 #8 C13 44 63 37 37 1 137.022 0.837 0.000 1.800 0.000 S2 C3 #3 N4 #4 C5 44 63 66 64 0 0.056 0.000 0.000 7.000 0.000 S2 C3 #3 C7 #7 H72 44 63 1 5 0 -60.505 0.000 0.000 0.000 0.000 S2 C3 #3 C7 #7 H71 44 63 1 5 0 179.955 0.000 0.000 0.000 0.000 S2 C3 #3 C7 #7 H73 44 63 1 5 0 60.423 0.000 0.000 0.000 0.000 C3 S2 #2 C1 #1 C5 63 44 63 64 0 -0.472 0.000 0.000 7.000 0.000 C3 S2 #2 C1 #1 C8 63 44 63 37 0 -179.046 0.002 0.000 7.000 0.000 C3 N4 #4 C5 #5 O6 63 66 64 6 0 -179.922 0.000 0.000 7.000 0.000 N4 C3 #3 C7 #7 H72 66 63 1 5 0 119.407 0.000 0.000 0.000 0.000 N4 C3 #3 C7 #7 H71 66 63 1 5 0 -0.133 0.000 0.000 0.000 0.000 N4 C3 #3 C7 #7 H73 66 63 1 5 0 -119.664 0.000 0.000 0.000 0.000 N4 C5 #5 C1 #1 C8 66 64 63 37 0 179.014 0.002 0.000 7.000 0.000 N4 C5 #5 O6 #6 H6 66 64 6 29 0 0.946 0.001 0.000 3.600 0.000 C5 C1 #1 C8 #8 C9 64 63 37 37 1 138.455 0.792 0.000 1.800 0.000 C5 C1 #1 C8 #8 C13 64 63 37 37 1 -41.176 0.780 0.000 1.800 0.000 C5 N4 #4 C3 #3 C7 64 66 63 1 0 -179.859 0.000 0.000 7.000 0.000 O6 C5 #5 C1 #1 C8 6 64 63 37 0 -1.544 0.005 0.000 7.000 0.000 C8 C9 #9 C10 #10 C11 37 37 37 37 0 0.125 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 H10 37 37 37 5 0 179.886 0.000 0.000 7.000 0.000 C8 C13 #13 C12 #12 C11 37 37 37 37 0 -0.152 0.000 0.000 7.000 0.000 C8 C13 #13 C12 #12 H12 37 37 37 5 0 179.958 0.000 0.000 7.000 0.000 C9 C8 #8 C13 #13 C12 37 37 37 37 0 0.410 0.000 0.000 7.000 0.000 C9 C8 #8 C13 #13 H13 37 37 37 5 0 -179.766 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 C12 37 37 37 37 0 0.143 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 H11 37 37 37 5 0 179.908 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 C13 37 37 37 37 0 -0.396 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 C13 37 37 37 37 0 -0.129 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 H12 37 37 37 5 0 179.760 0.000 0.000 7.000 0.000 C11 C10 #10 C9 #9 H9 37 37 37 5 0 -179.127 0.002 0.000 7.000 0.000 C11 C12 #12 C13 #13 H13 37 37 37 5 0 -179.979 0.000 0.000 7.000 0.000 C12 C11 #11 C10 #10 H10 37 37 37 5 0 -179.618 0.000 0.000 7.000 0.000 C13 C8 #8 C9 #9 H9 37 37 37 5 0 178.839 0.003 0.000 7.000 0.000 C13 C12 #12 C11 #11 H11 37 37 37 5 0 -179.895 0.000 0.000 7.000 0.000 H9 C9 #9 C10 #10 H10 5 37 37 5 0 0.635 0.001 0.000 7.000 0.000 H11 C11 #11 C10 #10 H10 5 37 37 5 0 0.147 0.000 0.000 7.000 0.000 H11 C11 #11 C12 #12 H12 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 H13 C13 #13 C12 #12 H12 5 37 37 5 0 0.131 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.2796 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.193 17.091 35.929 -18.838 -20.158 3.260 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O6 #6 S2 #2 3.826 -0.097 0.245 -0.342 2.632 4.057 0.117 O6 #6 C3 #3 3.447 0.026 0.323 -0.297 -7.223 3.936 0.063 C7 #7 C1 #1 3.891 -0.061 0.119 -0.180 -0.148 4.075 0.067 C7 #7 C5 #5 3.627 -0.001 0.283 -0.284 3.526 4.075 0.067 C8 #8 C3 #3 3.875 -0.044 0.183 -0.227 0.666 4.193 0.068 C8 #8 N4 #4 3.778 -0.057 0.113 -0.170 -1.950 3.955 0.063 C8 #8 O6 #6 3.078 0.539 1.157 -0.618 -2.161 3.936 0.063 C9 #9 S2 #2 3.256 1.754 3.341 -1.587 0.904 4.286 0.134 C9 #9 C3 #3 4.650 -0.051 0.018 -0.069 -2.099 4.193 0.068 C9 #9 C5 #5 3.753 -0.010 0.270 -0.279 -2.841 4.193 0.068 C9 #9 O6 #6 4.304 -0.050 0.020 -0.070 5.857 3.936 0.063 C10 #10 C1 #1 3.790 -0.023 0.240 -0.262 0.126 4.193 0.068 C10 #10 S2 #2 4.603 -0.114 0.053 -0.167 0.856 4.286 0.134 C11 #11 C1 #1 4.285 -0.066 0.051 -0.118 0.149 4.193 0.068 C11 #11 C8 #8 2.817 3.669 5.431 -1.762 -0.691 4.193 0.068 C12 #12 C1 #1 3.778 -0.019 0.249 -0.267 0.127 4.193 0.068 C12 #12 S2 #2 5.123 -0.070 0.013 -0.083 0.770 4.286 0.134 C12 #12 C5 #5 4.557 -0.056 0.023 -0.079 -3.127 4.193 0.068 C12 #12 O6 #6 4.427 -0.044 0.014 -0.058 5.696 3.936 0.063 C12 #12 C9 #9 2.786 4.081 5.970 -1.889 1.976 4.193 0.068 C13 #13 S2 #2 3.956 -0.086 0.365 -0.451 0.746 4.286 0.134 C13 #13 C3 #3 4.838 -0.043 0.010 -0.053 -2.019 4.193 0.068 C13 #13 N4 #4 4.488 -0.043 0.012 -0.055 6.205 3.955 0.063 C13 #13 C5 #5 3.189 0.876 1.675 -0.799 -3.336 4.193 0.068 C13 #13 O6 #6 3.174 0.324 0.831 -0.507 7.911 3.936 0.063 C13 #13 C10 #10 2.785 4.097 5.990 -1.894 1.977 4.193 0.068 H6 #14 C1 #1 3.153 -0.021 0.082 -0.103 -0.455 3.403 0.031 H6 #14 C3 #3 3.577 -0.029 0.016 -0.045 8.162 3.403 0.031 H6 #14 N4 #4 2.299 -0.011 0.050 -0.062 -26.971 2.494 0.018 H72 #15 S2 #2 3.039 0.453 0.924 -0.471 0.000 3.929 0.044 H72 #15 N4 #4 3.191 -0.029 0.066 -0.096 0.000 3.368 0.034 H9 #16 C1 #1 2.746 0.593 0.990 -0.396 -0.174 3.793 0.025 H9 #16 S2 #2 2.985 0.583 1.110 -0.528 -1.313 3.929 0.044 H9 #16 C5 #5 3.987 -0.023 0.013 -0.035 3.568 3.793 0.025 H9 #16 C11 #11 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H9 #16 C12 #12 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H9 #16 C13 #13 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H11 #17 C8 #8 3.904 -0.024 0.017 -0.041 0.668 3.793 0.025 H11 #17 C9 #9 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H11 #17 C13 #13 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #18 C1 #1 2.711 0.690 1.121 -0.431 -0.176 3.793 0.025 H13 #18 S2 #2 4.231 -0.038 0.017 -0.055 -0.931 3.929 0.044 H13 #18 C5 #5 2.977 0.200 0.437 -0.237 4.759 3.793 0.025 H13 #18 O6 #6 2.713 0.145 0.410 -0.264 -9.229 3.325 0.035 H13 #18 C9 #9 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #18 C10 #10 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H13 #18 C11 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H71 #19 S2 #2 3.708 -0.037 0.092 -0.130 0.000 3.929 0.044 H71 #19 N4 #4 2.614 0.324 0.672 -0.347 0.000 3.368 0.034 H71 #19 C5 #5 3.947 -0.023 0.015 -0.038 0.000 3.793 0.025 H73 #20 S2 #2 3.038 0.454 0.926 -0.471 0.000 3.929 0.044 H73 #20 N4 #4 3.192 -0.029 0.066 -0.095 0.000 3.368 0.034 H10 #21 C8 #8 3.419 -0.007 0.090 -0.097 0.571 3.793 0.025 H10 #21 C12 #12 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H10 #21 C13 #13 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H10 #21 H9 #16 2.458 0.066 0.214 -0.147 2.234 2.970 0.022 H10 #21 H11 #17 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H12 #22 C8 #8 3.418 -0.007 0.090 -0.097 0.571 3.793 0.025 H12 #22 C9 #9 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H12 #22 C10 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H12 #22 H11 #17 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H12 #22 H13 #18 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-BENZOYLOXY-N-METHYL-2-OXO-1,3,2-OXAZAPHOSPHORINANE 981051415 New Structure Name/Conformational Index: GAWWOQ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 O1 #2 OPO2 O2 #3 OP O3 #4 OPO2 N1 #5 NR O4 #6 O=CO C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 COO C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CR H11 #18 HC H12 #19 HC H21 #20 HC H22 #21 HC H31 #22 HC H32 #23 HC H111 #24 HC H112 #25 HC H113 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 6 N1 #5 8 O4 #6 7 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 3 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 1 H11 #18 5 H12 #19 5 H21 #20 5 H22 #21 5 H31 #22 5 H32 #23 5 H111 #24 5 H112 #25 5 H113 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 O4 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 H11 #18 0.000 H12 #19 0.000 H21 #20 0.000 H22 #21 0.000 H31 #22 0.000 H32 #23 0.000 H111 #24 0.000 H112 #25 0.000 H113 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.510 O1 #2 -0.421 O2 #3 -0.700 O3 #4 -0.551 N1 #5 -0.808 O4 #6 -0.570 C1 #7 0.270 C2 #8 0.000 C3 #9 0.280 C4 #10 0.634 C5 #11 0.086 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 C11 #17 0.270 H11 #18 0.000 H12 #19 0.000 H21 #20 0.000 H22 #21 0.000 H31 #22 0.000 H32 #23 0.000 H111 #24 0.000 H112 #25 0.000 H113 #26 0.000 H6 #27 0.150 H7 #28 0.150 H8 #29 0.150 H9 #30 0.150 H10 #31 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -109.87685 Bond Stretching 2.40760 Angle Bending 5.61270 Out-of-Plane Bending 0.02816 Stretch-Bend -0.30349 Bond Torsion Rotatable Bonds 0.54049 Ring Bonds -6.34523 Total Torsion -5.80474 Nonbonded vdW Repulsion 56.72234 vdW Attraction -32.49985 Net vdW 24.22248 Electrostatic -136.03956 RMS gradient = 3.84E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 6 0 1.605 1.630 -0.025 0.247 5.243 P1 #1 O2 #3 25 32 0 1.498 1.510 -0.012 0.084 8.296 P1 #1 O3 #4 25 6 0 1.623 1.630 -0.007 0.020 5.243 P1 #1 N1 #5 25 8 0 1.644 1.660 -0.016 0.091 4.629 O1 #2 C4 #10 6 3 0 1.338 1.355 -0.017 0.128 5.801 O3 #4 C3 #9 6 1 0 1.416 1.418 -0.002 0.002 5.047 N1 #5 C1 #7 8 1 0 1.457 1.451 0.006 0.012 5.084 N1 #5 C11 #17 8 1 0 1.455 1.451 0.004 0.005 5.084 O4 #6 C4 #10 7 3 0 1.218 1.222 -0.004 0.013 12.950 C1 #7 C2 #8 1 1 0 1.529 1.508 0.021 0.124 4.258 C1 #7 H11 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C1 #7 H12 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C2 #8 C3 #9 1 1 0 1.521 1.508 0.013 0.051 4.258 C2 #8 H21 #20 1 5 0 1.097 1.093 0.004 0.007 4.766 C2 #8 H22 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C3 #9 H31 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #9 H32 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #10 C5 #11 3 37 1 1.487 1.457 0.030 0.273 4.488 C5 #11 C6 #12 37 37 0 1.402 1.374 0.028 0.292 5.573 C5 #11 C10 #16 37 37 0 1.402 1.374 0.028 0.306 5.573 C6 #12 C7 #13 37 37 0 1.396 1.374 0.022 0.188 5.573 C6 #12 H6 #27 37 5 0 1.089 1.084 0.005 0.009 5.306 C7 #13 C8 #14 37 37 0 1.394 1.374 0.020 0.155 5.573 C7 #13 H7 #28 37 5 0 1.088 1.084 0.004 0.005 5.306 C8 #14 C9 #15 37 37 0 1.395 1.374 0.021 0.163 5.573 C8 #14 H8 #29 37 5 0 1.088 1.084 0.004 0.005 5.306 C9 #15 C10 #16 37 37 0 1.397 1.374 0.023 0.204 5.573 C9 #15 H9 #30 37 5 0 1.088 1.084 0.004 0.005 5.306 C10 #16 H10 #31 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #17 H111 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #17 H112 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #17 H113 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.4076 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 113.415 109.688 3.727 0.445 1.501 O1 P1 #1 O3 6 25 6 0 99.887 99.311 0.576 0.013 1.769 O1 P1 #1 N1 6 25 8 0 109.735 104.161 5.574 0.929 1.419 O2 P1 #1 O3 32 25 6 0 110.331 109.688 0.643 0.014 1.501 O2 P1 #1 N1 32 25 8 0 118.042 114.325 3.717 0.359 1.217 O3 P1 #1 N1 6 25 8 0 103.420 104.161 -0.741 0.017 1.419 P1 O1 #2 C4 25 6 3 0 123.180 121.410 1.770 0.068 1.006 P1 O3 #4 C3 25 6 1 0 117.409 115.581 1.828 0.079 1.095 P1 N1 #5 C1 25 8 1 0 117.308 117.482 -0.174 0.001 0.865 P1 N1 #5 C11 25 8 1 0 117.941 117.482 0.459 0.004 0.865 C1 N1 #5 C11 1 8 1 0 111.169 107.018 4.151 0.400 1.090 N1 C1 #7 C2 8 1 1 0 110.309 108.290 2.019 0.068 0.777 N1 C1 #7 H11 8 1 5 0 110.360 110.297 0.063 0.000 0.653 N1 C1 #7 H12 8 1 5 0 110.785 110.297 0.488 0.003 0.653 C2 C1 #7 H11 1 1 5 0 109.858 110.549 -0.691 0.007 0.636 C2 C1 #7 H12 1 1 5 0 107.923 110.549 -2.626 0.098 0.636 H11 C1 #7 H12 5 1 5 0 107.534 108.836 -1.302 0.019 0.516 C1 C2 #8 C3 1 1 1 0 111.663 109.608 2.055 0.078 0.851 C1 C2 #8 H21 1 1 5 0 108.929 110.549 -1.620 0.037 0.636 C1 C2 #8 H22 1 1 5 0 109.637 110.549 -0.912 0.012 0.636 C3 C2 #8 H21 1 1 5 0 109.285 110.549 -1.264 0.022 0.636 C3 C2 #8 H22 1 1 5 0 109.728 110.549 -0.821 0.009 0.636 H21 C2 #8 H22 5 1 5 0 107.501 108.836 -1.335 0.020 0.516 O3 C3 #9 C2 6 1 1 0 110.770 108.133 2.637 0.148 0.992 O3 C3 #9 H31 6 1 5 0 107.842 108.577 -0.735 0.009 0.781 O3 C3 #9 H32 6 1 5 0 109.511 108.577 0.934 0.015 0.781 C2 C3 #9 H31 1 1 5 0 109.829 110.549 -0.720 0.007 0.636 C2 C3 #9 H32 1 1 5 0 111.276 110.549 0.727 0.007 0.636 H31 C3 #9 H32 5 1 5 0 107.498 108.836 -1.338 0.020 0.516 O1 C4 #10 O4 6 3 7 0 126.107 124.425 1.682 0.071 1.155 O1 C4 #10 C5 6 3 37 1 110.420 102.881 7.539 0.954 0.808 O4 C4 #10 C5 7 3 37 1 123.439 119.968 3.471 0.189 0.734 C4 C5 #11 C6 3 37 37 1 118.111 114.475 3.636 0.225 0.798 C4 C5 #11 C10 3 37 37 1 122.490 114.475 8.015 1.061 0.798 C6 C5 #11 C10 37 37 37 0 119.399 119.977 -0.578 0.005 0.669 C5 C6 #12 C7 37 37 37 0 120.295 119.977 0.318 0.001 0.669 C5 C6 #12 H6 37 37 5 0 120.344 120.571 -0.227 0.001 0.563 C7 C6 #12 H6 37 37 5 0 119.362 120.571 -1.209 0.018 0.563 C6 C7 #13 C8 37 37 37 0 120.000 119.977 0.023 0.000 0.669 C6 C7 #13 H7 37 37 5 0 119.941 120.571 -0.630 0.005 0.563 C8 C7 #13 H7 37 37 5 0 120.059 120.571 -0.512 0.003 0.563 C7 C8 #14 C9 37 37 37 0 120.086 119.977 0.109 0.000 0.669 C7 C8 #14 H8 37 37 5 0 119.923 120.571 -0.648 0.005 0.563 C9 C8 #14 H8 37 37 5 0 119.990 120.571 -0.581 0.004 0.563 C8 C9 #15 C10 37 37 37 0 120.120 119.977 0.143 0.000 0.669 C8 C9 #15 H9 37 37 5 0 119.871 120.571 -0.700 0.006 0.563 C10 C9 #15 H9 37 37 5 0 120.008 120.571 -0.563 0.004 0.563 C5 C10 #16 C9 37 37 37 0 120.100 119.977 0.123 0.000 0.669 C5 C10 #16 H10 37 37 5 0 121.212 120.571 0.641 0.005 0.563 C9 C10 #16 H10 37 37 5 0 118.685 120.571 -1.886 0.044 0.563 N1 C11 #17 H111 8 1 5 0 110.659 110.297 0.362 0.002 0.653 N1 C11 #17 H112 8 1 5 0 111.811 110.297 1.514 0.032 0.653 N1 C11 #17 H113 8 1 5 0 110.846 110.297 0.549 0.004 0.653 H111 C11 #17 H112 5 1 5 0 108.437 108.836 -0.399 0.002 0.516 H111 C11 #17 H113 5 1 5 0 106.650 108.836 -2.186 0.055 0.516 H112 C11 #17 H113 5 1 5 0 108.254 108.836 -0.582 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 5.6127 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 113.415 3.727 -0.025 -0.070 0.300 O2 P1 #1 O1 32 25 6 0 113.415 3.727 -0.012 -0.033 0.300 O1 P1 #1 O3 6 25 6 0 99.887 0.576 -0.025 -0.011 0.300 O3 P1 #1 O1 6 25 6 0 99.887 0.576 -0.007 -0.003 0.300 O1 P1 #1 N1 6 25 8 0 109.735 5.574 -0.025 -0.105 0.300 N1 P1 #1 O1 8 25 6 0 109.735 5.574 -0.016 -0.068 0.300 O2 P1 #1 O3 32 25 6 0 110.331 0.643 -0.012 -0.006 0.300 O3 P1 #1 O2 6 25 32 0 110.331 0.643 -0.007 -0.004 0.300 O2 P1 #1 N1 32 25 8 0 118.042 3.717 -0.012 -0.033 0.300 N1 P1 #1 O2 8 25 32 0 118.042 3.717 -0.016 -0.045 0.300 O3 P1 #1 N1 6 25 8 0 103.420 -0.741 -0.007 0.004 0.300 N1 P1 #1 O3 8 25 6 0 103.420 -0.741 -0.016 0.009 0.300 P1 O1 #2 C4 25 6 3 0 123.180 1.770 -0.025 -0.055 0.500 C4 O1 #2 P1 3 6 25 0 123.180 1.770 -0.017 -0.023 0.300 P1 O3 #4 C3 25 6 1 0 117.409 1.828 -0.007 -0.017 0.500 C3 O3 #4 P1 1 6 25 0 117.409 1.828 -0.002 -0.003 0.300 P1 N1 #5 C1 25 8 1 0 117.308 -0.174 -0.016 0.004 0.500 C1 N1 #5 P1 1 8 25 0 117.308 -0.174 0.006 -0.001 0.300 P1 N1 #5 C11 25 8 1 0 117.941 0.459 -0.016 -0.009 0.500 C11 N1 #5 P1 1 8 25 0 117.941 0.459 0.004 0.001 0.300 C1 N1 #5 C11 1 8 1 0 111.169 4.151 0.006 0.019 0.312 C11 N1 #5 C1 1 8 1 0 111.169 4.151 0.004 0.012 0.312 N1 C1 #7 C2 8 1 1 0 110.309 2.019 0.006 0.008 0.282 C2 C1 #7 N1 1 1 8 0 110.309 2.019 0.021 0.014 0.136 N1 C1 #7 H11 8 1 5 0 110.360 0.063 0.006 0.000 0.358 H11 C1 #7 N1 5 1 8 0 110.360 0.063 0.004 0.000 0.027 N1 C1 #7 H12 8 1 5 0 110.785 0.488 0.006 0.003 0.358 H12 C1 #7 N1 5 1 8 0 110.785 0.488 0.004 0.000 0.027 C2 C1 #7 H11 1 1 5 0 109.858 -0.691 0.021 -0.008 0.227 H11 C1 #7 C2 5 1 1 0 109.858 -0.691 0.004 0.000 0.070 C2 C1 #7 H12 1 1 5 0 107.923 -2.626 0.021 -0.031 0.227 H12 C1 #7 C2 5 1 1 0 107.923 -2.626 0.004 -0.002 0.070 H11 C1 #7 H12 5 1 5 0 107.534 -1.302 0.004 -0.001 0.115 H12 C1 #7 H11 5 1 5 0 107.534 -1.302 0.004 -0.001 0.115 C1 C2 #8 C3 1 1 1 0 111.663 2.055 0.021 0.022 0.206 C3 C2 #8 C1 1 1 1 0 111.663 2.055 0.013 0.014 0.206 C1 C2 #8 H21 1 1 5 0 108.929 -1.620 0.021 -0.019 0.227 H21 C2 #8 C1 5 1 1 0 108.929 -1.620 0.004 -0.001 0.070 C1 C2 #8 H22 1 1 5 0 109.637 -0.912 0.021 -0.011 0.227 H22 C2 #8 C1 5 1 1 0 109.637 -0.912 0.003 0.000 0.070 C3 C2 #8 H21 1 1 5 0 109.285 -1.264 0.013 -0.009 0.227 H21 C2 #8 C3 5 1 1 0 109.285 -1.264 0.004 -0.001 0.070 C3 C2 #8 H22 1 1 5 0 109.728 -0.821 0.013 -0.006 0.227 H22 C2 #8 C3 5 1 1 0 109.728 -0.821 0.003 0.000 0.070 H21 C2 #8 H22 5 1 5 0 107.501 -1.335 0.004 -0.002 0.115 H22 C2 #8 H21 5 1 5 0 107.501 -1.335 0.003 -0.001 0.115 O3 C3 #9 C2 6 1 1 0 110.770 2.637 -0.002 -0.006 0.417 C2 C3 #9 O3 1 1 6 0 110.770 2.637 0.013 0.015 0.173 O3 C3 #9 H31 6 1 5 0 107.842 -0.735 -0.002 0.002 0.436 H31 C3 #9 O3 5 1 6 0 107.842 -0.735 0.001 0.000 0.013 O3 C3 #9 H32 6 1 5 0 109.511 0.934 -0.002 -0.002 0.436 H32 C3 #9 O3 5 1 6 0 109.511 0.934 0.002 0.000 0.013 C2 C3 #9 H31 1 1 5 0 109.829 -0.720 0.013 -0.005 0.227 H31 C3 #9 C2 5 1 1 0 109.829 -0.720 0.001 0.000 0.070 C2 C3 #9 H32 1 1 5 0 111.276 0.727 0.013 0.005 0.227 H32 C3 #9 C2 5 1 1 0 111.276 0.727 0.002 0.000 0.070 H31 C3 #9 H32 5 1 5 0 107.498 -1.338 0.001 -0.001 0.115 H32 C3 #9 H31 5 1 5 0 107.498 -1.338 0.002 -0.001 0.115 O1 C4 #10 O4 6 3 7 0 126.107 1.682 -0.017 -0.036 0.494 O4 C4 #10 O1 7 3 6 0 126.107 1.682 -0.004 -0.009 0.578 O1 C4 #10 C5 6 3 37 2 110.420 7.539 -0.017 -0.114 0.350 C5 C4 #10 O1 37 3 6 2 110.420 7.539 0.030 0.099 0.175 O4 C4 #10 C5 7 3 37 2 123.439 3.471 -0.004 -0.023 0.707 C5 C4 #10 O4 37 3 7 2 123.439 3.471 0.030 0.002 0.007 C4 C5 #11 C6 3 37 37 1 118.111 3.636 0.030 0.049 0.179 C6 C5 #11 C4 37 37 3 1 118.111 3.636 0.028 0.055 0.217 C4 C5 #11 C10 3 37 37 1 122.490 8.015 0.030 0.108 0.179 C10 C5 #11 C4 37 37 3 1 122.490 8.015 0.028 0.124 0.217 C6 C5 #11 C10 37 37 37 0 119.399 -0.578 0.028 0.017 -0.411 C10 C5 #11 C6 37 37 37 0 119.399 -0.578 0.028 0.017 -0.411 C5 C6 #12 C7 37 37 37 0 120.295 0.318 0.028 -0.009 -0.411 C7 C6 #12 C5 37 37 37 0 120.295 0.318 0.022 -0.007 -0.411 C5 C6 #12 H6 37 37 5 0 120.344 -0.227 0.028 -0.004 0.250 H6 C6 #12 C5 5 37 37 0 120.344 -0.227 0.005 -0.001 0.279 C7 C6 #12 H6 37 37 5 0 119.362 -1.209 0.022 -0.017 0.250 H6 C6 #12 C7 5 37 37 0 119.362 -1.209 0.005 -0.004 0.279 C6 C7 #13 C8 37 37 37 0 120.000 0.023 0.022 -0.001 -0.411 C8 C7 #13 C6 37 37 37 0 120.000 0.023 0.020 0.000 -0.411 C6 C7 #13 H7 37 37 5 0 119.941 -0.630 0.022 -0.009 0.250 H7 C7 #13 C6 5 37 37 0 119.941 -0.630 0.004 -0.002 0.279 C8 C7 #13 H7 37 37 5 0 120.059 -0.512 0.020 -0.006 0.250 H7 C7 #13 C8 5 37 37 0 120.059 -0.512 0.004 -0.001 0.279 C7 C8 #14 C9 37 37 37 0 120.086 0.109 0.020 -0.002 -0.411 C9 C8 #14 C7 37 37 37 0 120.086 0.109 0.021 -0.002 -0.411 C7 C8 #14 H8 37 37 5 0 119.923 -0.648 0.020 -0.008 0.250 H8 C8 #14 C7 5 37 37 0 119.923 -0.648 0.004 -0.002 0.279 C9 C8 #14 H8 37 37 5 0 119.990 -0.581 0.021 -0.008 0.250 H8 C8 #14 C9 5 37 37 0 119.990 -0.581 0.004 -0.001 0.279 C8 C9 #15 C10 37 37 37 0 120.120 0.143 0.021 -0.003 -0.411 C10 C9 #15 C8 37 37 37 0 120.120 0.143 0.023 -0.003 -0.411 C8 C9 #15 H9 37 37 5 0 119.871 -0.700 0.021 -0.009 0.250 H9 C9 #15 C8 5 37 37 0 119.871 -0.700 0.004 -0.002 0.279 C10 C9 #15 H9 37 37 5 0 120.008 -0.563 0.023 -0.008 0.250 H9 C9 #15 C10 5 37 37 0 120.008 -0.563 0.004 -0.001 0.279 C5 C10 #16 C9 37 37 37 0 120.100 0.123 0.028 -0.004 -0.411 C9 C10 #16 C5 37 37 37 0 120.100 0.123 0.023 -0.003 -0.411 C5 C10 #16 H10 37 37 5 0 121.212 0.641 0.028 0.011 0.250 H10 C10 #16 C5 5 37 37 0 121.212 0.641 0.003 0.001 0.279 C9 C10 #16 H10 37 37 5 0 118.685 -1.886 0.023 -0.027 0.250 H10 C10 #16 C9 5 37 37 0 118.685 -1.886 0.003 -0.004 0.279 N1 C11 #17 H111 8 1 5 0 110.659 0.362 0.004 0.001 0.358 H111 C11 #17 N1 5 1 8 0 110.659 0.362 0.002 0.000 0.027 N1 C11 #17 H112 8 1 5 0 111.811 1.514 0.004 0.005 0.358 H112 C11 #17 N1 5 1 8 0 111.811 1.514 0.001 0.000 0.027 N1 C11 #17 H113 8 1 5 0 110.846 0.549 0.004 0.002 0.358 H113 C11 #17 N1 5 1 8 0 110.846 0.549 0.002 0.000 0.027 H111 C11 #17 H112 5 1 5 0 108.437 -0.399 0.002 0.000 0.115 H112 C11 #17 H111 5 1 5 0 108.437 -0.399 0.001 0.000 0.115 H111 C11 #17 H113 5 1 5 0 106.650 -2.186 0.002 -0.001 0.115 H113 C11 #17 H111 5 1 5 0 106.650 -2.186 0.002 -0.002 0.115 H112 C11 #17 H113 5 1 5 0 108.254 -0.582 0.001 0.000 0.115 H113 C11 #17 H112 5 1 5 0 108.254 -0.582 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3035 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C1 C11 #17 25 8 1 1 -36.876 0.000 0.000 P1 N1 C11 C1 #7 25 8 1 1 37.125 0.000 0.000 C1 N1 C11 P1 #1 1 8 1 25 -34.875 0.000 0.000 O1 C4 O4 C5 #11 6 3 7 37 -1.921 0.010 0.127 O1 C4 C5 O4 #6 6 3 37 7 1.656 0.008 0.127 O4 C4 C5 O1 #2 7 3 37 6 -1.860 0.010 0.127 C4 C5 C6 C10 #16 3 37 37 37 0.213 0.000 0.027 C4 C5 C10 C6 #12 3 37 37 37 -0.223 0.000 0.027 C6 C5 C10 C4 #10 37 37 37 3 0.215 0.000 0.027 C5 C6 C7 H6 #27 37 37 37 5 -0.140 0.000 0.015 C5 C6 H6 C7 #13 37 37 5 37 0.140 0.000 0.015 C7 C6 H6 C5 #11 37 37 5 37 -0.139 0.000 0.015 C6 C7 C8 H7 #28 37 37 37 5 -0.211 0.000 0.015 C6 C7 H7 C8 #14 37 37 5 37 0.211 0.000 0.015 C8 C7 H7 C6 #12 37 37 5 37 -0.211 0.000 0.015 C7 C8 C9 H8 #29 37 37 37 5 -0.305 0.000 0.015 C7 C8 H8 C9 #15 37 37 5 37 0.304 0.000 0.015 C9 C8 H8 C7 #13 37 37 5 37 -0.305 0.000 0.015 C8 C9 C10 H9 #30 37 37 37 5 -0.308 0.000 0.015 C8 C9 H9 C10 #16 37 37 5 37 0.307 0.000 0.015 C10 C9 H9 C8 #14 37 37 5 37 -0.308 0.000 0.015 C5 C10 C9 H10 #31 37 37 37 5 0.537 0.000 0.015 C5 C10 H10 C9 #15 37 37 5 37 -0.543 0.000 0.015 C9 C10 H10 C5 #11 37 37 5 37 0.529 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0282 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O1 #2 C4 #10 O4 25 6 3 7 0 6.226 0.385 0.700 6.500 -0.400 P1 O1 #2 C4 #10 C5 25 6 3 37 2 -175.824 0.029 0.000 5.500 0.000 P1 O3 #4 C3 #9 C2 25 6 1 1 0 57.647 0.001 0.000 0.000 0.200 P1 O3 #4 C3 #9 H31 25 6 1 5 0 177.859 0.000 0.000 0.000 0.061 P1 O3 #4 C3 #9 H32 25 6 1 5 0 -65.452 0.001 0.000 0.000 0.061 P1 N1 #5 C1 #7 C2 25 8 1 1 0 -53.406 -0.179 0.000 -0.300 0.500 P1 N1 #5 C1 #7 H11 25 8 1 5 0 68.175 -0.236 0.000 -0.300 0.500 P1 N1 #5 C1 #7 H12 25 8 1 5 0 -172.842 0.013 0.000 -0.300 0.500 P1 N1 #5 C11 #17 H111 25 8 1 5 0 42.725 -0.043 0.000 -0.300 0.500 P1 N1 #5 C11 #17 H112 25 8 1 5 0 -78.269 -0.182 0.000 -0.300 0.500 P1 N1 #5 C11 #17 H113 25 8 1 5 0 160.840 0.083 0.000 -0.300 0.500 O1 P1 #1 O3 #4 C3 6 25 6 1 0 65.092 0.014 0.000 0.000 0.777 O1 P1 #1 N1 #5 C1 6 25 8 1 0 -59.901 0.000 0.000 0.000 0.316 O1 P1 #1 N1 #5 C11 6 25 8 1 0 77.312 0.061 0.000 0.000 0.316 O1 C4 #10 C5 #11 C6 6 3 37 37 1 -171.689 0.036 0.000 1.743 0.000 O1 C4 #10 C5 #11 C10 6 3 37 37 1 8.564 0.039 0.000 1.743 0.000 O2 P1 #1 O1 #2 C4 32 25 6 3 0 57.755 0.002 0.000 0.000 0.650 O2 P1 #1 O3 #4 C3 32 25 6 1 0 -175.254 0.018 1.205 0.914 0.612 O2 P1 #1 N1 #5 C1 32 25 8 1 0 168.077 0.030 0.000 0.000 0.316 O2 P1 #1 N1 #5 C11 32 25 8 1 0 -54.709 0.006 0.000 0.000 0.316 O3 P1 #1 O1 #2 C4 6 25 6 3 0 175.129 0.011 0.000 0.000 0.650 O3 P1 #1 N1 #5 C1 6 25 8 1 0 45.950 0.041 0.000 0.000 0.316 O3 P1 #1 N1 #5 C11 6 25 8 1 0 -176.836 0.002 0.000 0.000 0.316 O3 C3 #9 C2 #8 C1 6 1 1 1 0 -59.474 0.785 -0.688 1.757 0.477 O3 C3 #9 C2 #8 H21 6 1 1 5 0 61.109 0.337 -0.654 1.072 0.279 O3 C3 #9 C2 #8 H22 6 1 1 5 0 178.750 0.001 -0.654 1.072 0.279 N1 P1 #1 O1 #2 C4 8 25 6 3 0 -76.641 0.116 0.000 0.000 0.650 N1 P1 #1 O3 #4 C3 8 25 6 1 0 -48.110 0.061 0.000 0.000 0.650 N1 C1 #7 C2 #8 C3 8 1 1 1 0 57.142 -1.154 -1.420 -0.092 1.101 N1 C1 #7 C2 #8 H21 8 1 1 5 0 -63.649 -1.526 -0.744 -1.235 0.337 N1 C1 #7 C2 #8 H22 8 1 1 5 0 178.970 0.000 -0.744 -1.235 0.337 O4 C4 #10 C5 #11 C6 7 3 37 37 1 6.326 0.027 0.000 2.256 0.000 O4 C4 #10 C5 #11 C10 7 3 37 37 1 -173.421 0.030 0.000 2.256 0.000 C1 N1 #5 C11 #17 H111 1 8 1 5 0 -177.608 0.002 0.393 -0.385 0.562 C1 N1 #5 C11 #17 H112 1 8 1 5 0 61.398 -0.005 0.393 -0.385 0.562 C1 N1 #5 C11 #17 H113 1 8 1 5 0 -59.494 0.011 0.393 -0.385 0.562 C1 C2 #8 C3 #9 H31 1 1 1 5 0 -178.493 0.000 0.639 -0.630 0.264 C1 C2 #8 C3 #9 H32 1 1 1 5 0 62.599 -0.029 0.639 -0.630 0.264 C2 C1 #7 N1 #5 C11 1 1 8 1 0 166.648 0.068 -0.439 0.786 0.272 C3 C2 #8 C1 #7 H11 1 1 1 5 0 -64.736 -0.055 0.639 -0.630 0.264 C3 C2 #8 C1 #7 H12 1 1 1 5 0 178.298 0.000 0.639 -0.630 0.264 C4 C5 #11 C6 #12 C7 3 37 37 37 0 179.861 0.000 0.000 7.000 0.000 C4 C5 #11 C6 #12 H6 3 37 37 5 0 -0.302 0.000 0.000 7.000 0.000 C4 C5 #11 C10 #16 C9 3 37 37 37 0 -179.896 0.000 0.000 7.000 0.000 C4 C5 #11 C10 #16 H10 3 37 37 5 0 0.731 0.001 0.000 7.000 0.000 C5 C6 #12 C7 #13 C8 37 37 37 37 0 0.144 0.000 0.000 7.000 0.000 C5 C6 #12 C7 #13 H7 37 37 37 5 0 179.900 0.000 0.000 7.000 0.000 C5 C10 #16 C9 #15 C8 37 37 37 37 0 -0.095 0.000 0.000 7.000 0.000 C5 C10 #16 C9 #15 H9 37 37 37 5 0 -179.740 0.000 0.000 7.000 0.000 C6 C5 #11 C10 #16 C9 37 37 37 37 0 0.359 0.000 0.000 7.000 0.000 C6 C5 #11 C10 #16 H10 37 37 37 5 0 -179.014 0.002 0.000 7.000 0.000 C6 C7 #13 C8 #14 C9 37 37 37 37 0 0.123 0.000 0.000 7.000 0.000 C6 C7 #13 C8 #14 H8 37 37 37 5 0 179.772 0.000 0.000 7.000 0.000 C7 C6 #12 C5 #11 C10 37 37 37 37 0 -0.384 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 C10 37 37 37 37 0 -0.147 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 H9 37 37 37 5 0 179.497 0.001 0.000 7.000 0.000 C8 C7 #13 C6 #12 H6 37 37 37 5 0 -179.695 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H10 37 37 37 5 0 179.293 0.001 0.000 7.000 0.000 C9 C8 #14 C7 #13 H7 37 37 37 5 0 -179.633 0.000 0.000 7.000 0.000 C10 C5 #11 C6 #12 H6 37 37 37 5 0 179.454 0.001 0.000 7.000 0.000 C10 C9 #15 C8 #14 H8 37 37 37 5 0 -179.796 0.000 0.000 7.000 0.000 C11 N1 #5 C1 #7 H11 1 8 1 5 0 -71.771 -0.038 0.393 -0.385 0.562 C11 N1 #5 C1 #7 H12 1 8 1 5 0 47.212 0.183 0.393 -0.385 0.562 H11 C1 #7 C2 #8 H21 5 1 1 5 0 174.473 -0.006 0.284 -1.386 0.314 H11 C1 #7 C2 #8 H22 5 1 1 5 0 57.092 -0.756 0.284 -1.386 0.314 H12 C1 #7 C2 #8 H21 5 1 1 5 0 57.507 -0.766 0.284 -1.386 0.314 H12 C1 #7 C2 #8 H22 5 1 1 5 0 -59.874 -0.824 0.284 -1.386 0.314 H21 C2 #8 C3 #9 H31 5 1 1 5 0 -57.910 -0.776 0.284 -1.386 0.314 H21 C2 #8 C3 #9 H32 5 1 1 5 0 -176.818 -0.002 0.284 -1.386 0.314 H22 C2 #8 C3 #9 H31 5 1 1 5 0 59.732 -0.820 0.284 -1.386 0.314 H22 C2 #8 C3 #9 H32 5 1 1 5 0 -59.177 -0.807 0.284 -1.386 0.314 H6 C6 #12 C7 #13 H7 5 37 37 5 0 0.061 0.000 0.000 7.000 0.000 H7 C7 #13 C8 #14 H8 5 37 37 5 0 0.016 0.000 0.000 7.000 0.000 H8 C8 #14 C9 #15 H9 5 37 37 5 0 -0.151 0.000 0.000 7.000 0.000 H9 C9 #15 C10 #16 H10 5 37 37 5 0 -0.351 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -5.8047 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -111.277 24.222 56.722 -32.500 -136.040 0.540 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O4 #6 P1 #1 2.959 0.557 1.576 -1.020 -71.262 3.623 0.137 O4 #6 O2 #3 3.196 -0.016 0.290 -0.306 40.822 3.559 0.076 O4 #6 N1 #5 3.412 -0.012 0.261 -0.273 44.169 3.805 0.067 C1 #7 O1 #2 3.185 0.127 0.535 -0.408 -8.756 3.771 0.068 C1 #7 O2 #3 3.984 -0.064 0.037 -0.100 -11.668 3.795 0.069 C1 #7 O3 #4 2.925 0.661 1.366 -0.705 -12.459 3.771 0.068 C1 #7 O4 #6 4.277 -0.044 0.012 -0.056 -11.812 3.747 0.067 C2 #8 P1 #1 3.034 0.965 2.176 -1.211 0.000 3.842 0.131 C2 #8 O1 #2 3.670 -0.066 0.096 -0.162 0.000 3.771 0.068 C2 #8 O2 #3 4.352 -0.045 0.012 -0.056 0.000 3.795 0.069 C3 #9 O1 #2 2.985 0.482 1.101 -0.619 -9.678 3.771 0.068 C3 #9 O2 #3 3.858 -0.068 0.056 -0.124 -12.490 3.795 0.069 C3 #9 N1 #5 2.917 1.477 2.526 -1.050 -18.990 3.984 0.070 C4 #10 O2 #3 3.178 0.190 0.643 -0.454 -34.228 3.823 0.068 C4 #10 O3 #4 3.771 -0.067 0.074 -0.141 -22.772 3.799 0.067 C4 #10 N1 #5 3.348 0.172 0.621 -0.449 -37.525 4.006 0.070 C4 #10 C1 #7 3.966 -0.068 0.067 -0.134 14.149 3.961 0.068 C4 #10 C3 #9 4.275 -0.057 0.025 -0.082 13.625 3.961 0.068 C5 #11 P1 #1 3.868 -0.120 0.188 -0.308 8.276 3.995 0.125 C5 #11 O2 #3 4.507 -0.043 0.012 -0.055 -4.397 3.955 0.064 C5 #11 N1 #5 4.648 -0.048 0.014 -0.062 -4.923 4.115 0.069 C6 #12 O1 #2 3.606 -0.034 0.188 -0.222 4.304 3.936 0.063 C6 #12 O4 #6 2.830 1.502 2.495 -0.994 7.394 3.916 0.061 C7 #13 O4 #6 4.225 -0.051 0.023 -0.074 6.642 3.916 0.061 C7 #13 C4 #10 3.770 -0.041 0.189 -0.230 -6.198 4.095 0.067 C8 #14 C4 #10 4.286 -0.062 0.037 -0.099 -7.280 4.095 0.067 C8 #14 C5 #11 2.800 3.886 5.715 -1.829 -1.130 4.193 0.068 C9 #15 O1 #2 4.109 -0.059 0.036 -0.095 5.045 3.936 0.063 C9 #15 C4 #10 3.806 -0.048 0.168 -0.216 -6.140 4.095 0.067 C9 #15 C6 #12 2.791 4.010 5.877 -1.867 1.972 4.193 0.068 C10 #16 P1 #1 4.292 -0.106 0.049 -0.156 -17.324 3.995 0.125 C10 #16 O1 #2 2.714 2.599 3.979 -1.380 5.693 3.936 0.063 C10 #16 O4 #6 3.647 -0.045 0.149 -0.194 5.760 3.916 0.061 C10 #16 C7 #13 2.794 3.964 5.818 -1.853 1.970 4.193 0.068 C11 #17 O1 #2 3.362 -0.004 0.283 -0.287 -8.301 3.771 0.068 C11 #17 O2 #3 3.258 0.077 0.449 -0.372 -14.228 3.795 0.069 C11 #17 O3 #4 3.936 -0.063 0.039 -0.103 -9.298 3.771 0.068 C11 #17 O4 #6 3.082 0.233 0.707 -0.473 -16.316 3.747 0.067 C11 #17 C2 #8 3.741 -0.060 0.130 -0.190 0.000 3.938 0.068 C11 #17 C3 #9 4.334 -0.053 0.019 -0.072 5.727 3.938 0.068 C11 #17 C4 #10 3.506 0.008 0.308 -0.300 15.981 3.961 0.068 H11 #18 P1 #1 2.966 0.064 0.388 -0.324 0.000 3.449 0.061 H11 #18 O1 #2 2.909 0.016 0.184 -0.168 0.000 3.325 0.035 H11 #18 O3 #4 3.353 -0.035 0.032 -0.067 0.000 3.325 0.035 H11 #18 C3 #9 2.808 0.251 0.532 -0.281 0.000 3.599 0.028 H11 #18 C4 #10 3.506 -0.026 0.043 -0.069 0.000 3.633 0.027 H11 #18 C11 #17 2.759 0.324 0.638 -0.314 0.000 3.599 0.028 H12 #19 P1 #1 3.594 -0.057 0.036 -0.093 0.000 3.449 0.061 H12 #19 C3 #9 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H12 #19 C11 #17 2.574 0.782 1.271 -0.490 0.000 3.599 0.028 H21 #20 P1 #1 3.385 -0.060 0.077 -0.137 0.000 3.449 0.061 H21 #20 O3 #4 2.682 0.181 0.466 -0.285 0.000 3.325 0.035 H21 #20 N1 #5 2.720 0.498 0.882 -0.383 0.000 3.667 0.028 H21 #20 H11 #18 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H21 #20 H12 #19 2.437 0.080 0.235 -0.156 0.000 2.970 0.022 H22 #21 O3 #4 3.358 -0.035 0.031 -0.066 0.000 3.325 0.035 H22 #21 N1 #5 3.394 -0.019 0.073 -0.092 0.000 3.667 0.028 H22 #21 H11 #18 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H22 #21 H12 #19 2.463 0.064 0.210 -0.146 0.000 2.970 0.022 H31 #22 P1 #1 3.522 -0.059 0.046 -0.106 0.000 3.449 0.061 H31 #22 N1 #5 3.908 -0.024 0.012 -0.037 0.000 3.667 0.028 H31 #22 C1 #7 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H31 #22 H21 #20 2.467 0.062 0.206 -0.144 0.000 2.970 0.022 H31 #22 H22 #21 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H32 #23 P1 #1 2.881 0.151 0.541 -0.390 0.000 3.449 0.061 H32 #23 O1 #2 2.636 0.244 0.562 -0.318 0.000 3.325 0.035 H32 #23 N1 #5 3.318 -0.010 0.097 -0.106 0.000 3.667 0.028 H32 #23 C1 #7 2.809 0.249 0.529 -0.280 0.000 3.599 0.028 H32 #23 C4 #10 3.831 -0.025 0.014 -0.039 0.000 3.633 0.027 H32 #23 C10 #16 3.826 -0.024 0.022 -0.046 0.000 3.793 0.025 H32 #23 H11 #18 2.650 -0.002 0.089 -0.091 0.000 2.970 0.022 H32 #23 H21 #20 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H32 #23 H22 #21 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H111 #24 P1 #1 2.791 0.293 0.771 -0.479 0.000 3.449 0.061 H111 #24 O1 #2 3.619 -0.029 0.012 -0.040 0.000 3.325 0.035 H111 #24 O2 #3 2.847 0.063 0.268 -0.206 0.000 3.368 0.034 H111 #24 O4 #6 2.948 -0.008 0.137 -0.145 0.000 3.280 0.036 H111 #24 C1 #7 3.359 -0.021 0.067 -0.088 0.000 3.599 0.028 H111 #24 C4 #10 3.618 -0.027 0.029 -0.056 0.000 3.633 0.027 H112 #25 P1 #1 3.077 -0.004 0.251 -0.255 0.000 3.449 0.061 H112 #25 O1 #2 3.238 -0.035 0.049 -0.084 0.000 3.325 0.035 H112 #25 O4 #6 2.573 0.296 0.645 -0.349 0.000 3.280 0.036 H112 #25 C1 #7 2.694 0.449 0.815 -0.366 0.000 3.599 0.028 H112 #25 C4 #10 3.052 0.059 0.230 -0.170 0.000 3.633 0.027 H112 #25 H11 #18 2.601 0.009 0.111 -0.102 0.000 2.970 0.022 H112 #25 H12 #19 2.906 -0.021 0.029 -0.050 0.000 2.970 0.022 H113 #26 P1 #1 3.578 -0.058 0.038 -0.095 0.000 3.449 0.061 H113 #26 C1 #7 2.665 0.515 0.908 -0.392 0.000 3.599 0.028 H113 #26 H12 #19 2.365 0.138 0.327 -0.189 0.000 2.970 0.022 H6 #27 O4 #6 2.530 0.382 0.771 -0.389 -11.004 3.280 0.036 H6 #27 C4 #10 2.678 0.533 0.928 -0.395 8.678 3.633 0.027 H6 #27 C8 #14 3.399 -0.004 0.096 -0.101 -1.625 3.793 0.025 H6 #27 C9 #15 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H6 #27 C10 #16 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H7 #28 C5 #11 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025 H7 #28 C9 #15 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H7 #28 C10 #16 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H7 #28 H6 #27 2.473 0.058 0.200 -0.142 2.221 2.970 0.022 H8 #29 C5 #11 3.888 -0.024 0.018 -0.042 1.090 3.793 0.025 H8 #29 C6 #12 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H8 #29 C10 #16 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H8 #29 H7 #28 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H9 #30 C5 #11 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025 H9 #30 C6 #12 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H9 #30 C7 #13 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H9 #30 H8 #29 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H10 #31 P1 #1 3.831 -0.045 0.015 -0.061 19.386 3.449 0.061 H10 #31 O1 #2 2.415 0.819 1.376 -0.557 -8.510 3.325 0.035 H10 #31 C3 #9 3.874 -0.024 0.011 -0.035 3.555 3.599 0.028 H10 #31 C4 #10 2.783 0.320 0.628 -0.308 8.356 3.633 0.027 H10 #31 C6 #12 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H10 #31 C7 #13 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H10 #31 C8 #14 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H10 #31 H32 #23 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022 H10 #31 H9 #30 2.463 0.064 0.209 -0.146 2.230 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRANS-2,4-METHANOGLUTAMIC ACID-2-PHENYLSULFONE DIHYDRATE (T 981051415 New Structure Name/Conformational Index: GEHBOK RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR4R C2 #2 CR4R C3 #3 CR4R C4 #4 CR4R C5 #5 CO2M O6 #6 O2CM O7 #7 O2CM N8 #8 NR+ C9 #9 CO2M O10 #10 O2CM O11 #11 O2CM S12 #12 SO2 O13 #13 O2S O14 #14 O2S C15 #15 CB C16 #16 CB C17 #17 CB C18 #18 CB C19 #19 CB C20 #20 CB H21 #21 HC H22 #22 HC H23 #23 HC H24 #24 HC H25 #25 HNR+ H26 #26 HNR+ H27 #27 HNR+ H28 #28 HC H29 #29 HC H30 #30 HC H31 #31 HC H32 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 20 C2 #2 20 C3 #3 20 C4 #4 20 C5 #5 41 O6 #6 32 O7 #7 32 N8 #8 34 C9 #9 41 O10 #10 32 O11 #11 32 S12 #12 18 O13 #13 32 O14 #14 32 C15 #15 37 C16 #16 37 C17 #17 37 C18 #18 37 C19 #19 37 C20 #20 37 H21 #21 5 H22 #22 5 H23 #23 5 H24 #24 5 H25 #25 36 H26 #26 36 H27 #27 36 H28 #28 5 H29 #29 5 H30 #30 5 H31 #31 5 H32 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 O6 #6 -0.500 O7 #7 -0.500 N8 #8 1.000 C9 #9 0.000 O10 #10 -0.500 O11 #11 -0.500 S12 #12 0.000 O13 #13 0.000 O14 #14 0.000 C15 #15 0.000 C16 #16 0.000 C17 #17 0.000 C18 #18 0.000 C19 #19 0.000 C20 #20 0.000 H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000 H25 #25 0.000 H26 #26 0.000 H27 #27 0.000 H28 #28 0.000 H29 #29 0.000 H30 #30 0.000 H31 #31 0.000 H32 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.028 C2 #2 0.000 C3 #3 0.401 C4 #4 0.000 C5 #5 0.871 O6 #6 -0.900 O7 #7 -0.900 N8 #8 -0.822 C9 #9 0.871 O10 #10 -0.900 O11 #11 -0.900 S12 #12 1.210 O13 #13 -0.650 O14 #14 -0.650 C15 #15 -0.009 C16 #16 -0.150 C17 #17 -0.150 C18 #18 -0.150 C19 #19 -0.150 C20 #20 -0.150 H21 #21 0.000 H22 #22 0.000 H23 #23 0.000 H24 #24 0.000 H25 #25 0.450 H26 #26 0.450 H27 #27 0.450 H28 #28 0.150 H29 #29 0.150 H30 #30 0.150 H31 #31 0.150 H32 #32 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -51.42715 Bond Stretching 4.87842 Angle Bending 10.96582 Out-of-Plane Bending 1.66108 Stretch-Bend -1.15164 Bond Torsion Rotatable Bonds -3.90844 Ring Bonds 3.60212 Total Torsion -0.30632 Nonbonded vdW Repulsion 86.35873 vdW Attraction -46.23599 Net vdW 40.12274 Electrostatic -107.59726 RMS gradient = 3.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 20 20 0 1.558 1.526 0.032 0.246 3.663 C1 #1 C4 #4 20 20 0 1.566 1.526 0.040 0.381 3.663 C1 #1 C5 #5 20 41 0 1.504 1.482 0.022 0.139 4.286 C1 #1 S12 #12 20 18 0 1.760 1.780 -0.020 0.097 3.172 C2 #2 C3 #3 20 20 0 1.556 1.526 0.030 0.224 3.663 C2 #2 H21 #21 20 5 0 1.095 1.093 0.002 0.002 4.852 C2 #2 H22 #22 20 5 0 1.095 1.093 0.002 0.001 4.852 C3 #3 C4 #4 20 20 0 1.555 1.526 0.029 0.205 3.663 C3 #3 N8 #8 20 34 0 1.506 1.460 0.046 0.581 4.171 C3 #3 C9 #9 20 41 0 1.531 1.482 0.049 0.678 4.286 C4 #4 H23 #23 20 5 0 1.095 1.093 0.002 0.001 4.852 C4 #4 H24 #24 20 5 0 1.095 1.093 0.002 0.002 4.852 C5 #5 O6 #6 41 32 0 1.284 1.261 0.023 0.346 9.756 C5 #5 O7 #7 41 32 0 1.263 1.261 0.002 0.004 9.756 N8 #8 H25 #25 34 36 0 1.019 1.028 -0.009 0.038 6.163 N8 #8 H26 #26 34 36 0 1.037 1.028 0.009 0.037 6.163 N8 #8 H27 #27 34 36 0 1.051 1.028 0.023 0.224 6.163 C9 #9 O10 #10 41 32 0 1.263 1.261 0.002 0.003 9.756 C9 #9 O11 #11 41 32 0 1.277 1.261 0.016 0.166 9.756 S12 #12 O13 #13 18 32 0 1.456 1.450 0.006 0.026 10.748 S12 #12 O14 #14 18 32 0 1.456 1.450 0.006 0.027 10.748 S12 #12 C15 #15 18 37 0 1.806 1.770 0.036 0.283 3.281 C15 #15 C16 #16 37 37 0 1.397 1.374 0.023 0.211 5.573 C15 #15 C20 #20 37 37 0 1.399 1.374 0.025 0.236 5.573 C16 #16 C17 #17 37 37 0 1.395 1.374 0.021 0.162 5.573 C16 #16 H28 #28 37 5 0 1.087 1.084 0.003 0.004 5.306 C17 #17 C18 #18 37 37 0 1.396 1.374 0.022 0.189 5.573 C17 #17 H29 #29 37 5 0 1.087 1.084 0.003 0.003 5.306 C18 #18 C19 #19 37 37 0 1.396 1.374 0.022 0.186 5.573 C18 #18 H30 #30 37 5 0 1.087 1.084 0.003 0.003 5.306 C19 #19 C20 #20 37 37 0 1.395 1.374 0.021 0.166 5.573 C19 #19 H31 #31 37 5 0 1.087 1.084 0.003 0.003 5.306 C20 #20 H32 #32 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 4.8784 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 20 20 20 4 86.242 90.294 -4.052 0.425 1.149 C2 C1 #1 C5 20 20 41 0 112.241 114.408 -2.167 0.096 0.922 C2 C1 #1 S12 20 20 18 0 119.388 113.480 5.908 0.739 1.007 C4 C1 #1 C5 20 20 41 0 115.961 114.408 1.553 0.048 0.922 C4 C1 #1 S12 20 20 18 0 118.068 113.480 4.588 0.450 1.007 C5 C1 #1 S12 41 20 18 0 104.801 102.656 2.145 0.123 1.241 C1 C2 #2 C3 20 20 20 4 87.189 90.294 -3.105 0.248 1.149 C1 C2 #2 H21 20 20 5 0 114.653 113.940 0.713 0.006 0.564 C1 C2 #2 H22 20 20 5 0 116.294 113.940 2.354 0.067 0.564 C3 C2 #2 H21 20 20 5 0 114.654 113.940 0.714 0.006 0.564 C3 C2 #2 H22 20 20 5 0 115.738 113.940 1.798 0.039 0.564 H21 C2 #2 H22 5 20 5 0 107.558 109.107 -1.549 0.023 0.439 C2 C3 #3 C4 20 20 20 4 86.670 90.294 -3.624 0.339 1.149 C2 C3 #3 N8 20 20 34 0 113.581 111.143 2.438 0.137 1.069 C2 C3 #3 C9 20 20 41 0 118.160 114.408 3.752 0.277 0.922 C4 C3 #3 N8 20 20 34 0 111.969 111.143 0.826 0.016 1.069 C4 C3 #3 C9 20 20 41 0 115.764 114.408 1.356 0.037 0.922 N8 C3 #3 C9 34 20 41 0 109.230 111.943 -2.713 0.176 1.070 C1 C4 #4 C3 20 20 20 4 86.956 90.294 -3.338 0.287 1.149 C1 C4 #4 H23 20 20 5 0 117.004 113.940 3.064 0.114 0.564 C1 C4 #4 H24 20 20 5 0 115.927 113.940 1.987 0.048 0.564 C3 C4 #4 H23 20 20 5 0 116.601 113.940 2.661 0.086 0.564 C3 C4 #4 H24 20 20 5 0 112.922 113.940 -1.018 0.013 0.564 H23 C4 #4 H24 5 20 5 0 106.811 109.107 -2.296 0.052 0.439 C1 C5 #5 O6 20 41 32 0 115.414 120.965 -5.551 0.765 1.090 C1 C5 #5 O7 20 41 32 0 119.846 120.965 -1.119 0.030 1.090 O6 C5 #5 O7 32 41 32 0 123.330 130.600 -7.270 1.438 1.181 C3 N8 #8 H25 20 34 36 0 112.307 112.526 -0.219 0.001 0.665 C3 N8 #8 H26 20 34 36 0 105.521 112.526 -7.005 0.750 0.665 C3 N8 #8 H27 20 34 36 0 112.307 112.526 -0.219 0.001 0.665 H25 N8 #8 H26 36 34 36 0 107.464 107.787 -0.323 0.001 0.578 H25 N8 #8 H27 36 34 36 0 107.812 107.787 0.025 0.000 0.578 H26 N8 #8 H27 36 34 36 0 111.360 107.787 3.573 0.158 0.578 C3 C9 #9 O10 20 41 32 0 119.581 120.965 -1.384 0.046 1.090 C3 C9 #9 O11 20 41 32 0 113.194 120.965 -7.771 1.521 1.090 O10 C9 #9 O11 32 41 32 0 127.221 130.600 -3.379 0.303 1.181 C1 S12 #12 O13 20 18 32 0 111.189 109.292 1.897 0.108 1.383 C1 S12 #12 O14 20 18 32 0 111.270 109.292 1.978 0.117 1.383 C1 S12 #12 C15 20 18 37 0 107.450 106.508 0.942 0.021 1.108 O13 S12 #12 O14 32 18 32 0 119.605 120.924 -1.319 0.060 1.569 O13 S12 #12 C15 32 18 37 0 102.779 105.280 -2.501 0.209 1.497 O14 S12 #12 C15 32 18 37 0 103.160 105.280 -2.120 0.150 1.497 S12 C15 #15 C16 18 37 37 0 119.442 113.991 5.451 0.645 1.029 S12 C15 #15 C20 18 37 37 0 119.740 113.991 5.749 0.716 1.029 C16 C15 #15 C20 37 37 37 0 120.802 119.977 0.825 0.010 0.669 C15 C16 #16 C17 37 37 37 0 119.365 119.977 -0.612 0.006 0.669 C15 C16 #16 H28 37 37 5 0 120.919 120.571 0.348 0.001 0.563 C17 C16 #16 H28 37 37 5 0 119.715 120.571 -0.856 0.009 0.563 C16 C17 #17 C18 37 37 37 0 120.108 119.977 0.131 0.000 0.669 C16 C17 #17 H29 37 37 5 0 119.787 120.571 -0.784 0.008 0.563 C18 C17 #17 H29 37 37 5 0 120.103 120.571 -0.468 0.003 0.563 C17 C18 #18 C19 37 37 37 0 120.268 119.977 0.291 0.001 0.669 C17 C18 #18 H30 37 37 5 0 119.781 120.571 -0.790 0.008 0.563 C19 C18 #18 H30 37 37 5 0 119.951 120.571 -0.620 0.005 0.563 C18 C19 #19 C20 37 37 37 0 120.034 119.977 0.057 0.000 0.669 C18 C19 #19 H31 37 37 5 0 120.043 120.571 -0.528 0.003 0.563 C20 C19 #19 H31 37 37 5 0 119.923 120.571 -0.648 0.005 0.563 C15 C20 #20 C19 37 37 37 0 119.401 119.977 -0.576 0.005 0.669 C15 C20 #20 H32 37 37 5 0 120.853 120.571 0.282 0.001 0.563 C19 C20 #20 H32 37 37 5 0 119.745 120.571 -0.826 0.008 0.563 TOTAL ANGLE STRAIN ENERGY = 10.9658 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 20 20 20 4 86.242 -4.052 0.032 -0.091 0.283 C4 C1 #1 C2 20 20 20 4 86.242 -4.052 0.040 -0.114 0.283 C2 C1 #1 C5 20 20 41 0 112.241 -2.167 0.032 -0.051 0.300 C5 C1 #1 C2 41 20 20 0 112.241 -2.167 0.022 -0.035 0.300 C2 C1 #1 S12 20 20 18 0 119.388 5.908 0.032 0.140 0.300 S12 C1 #1 C2 18 20 20 0 119.388 5.908 -0.020 -0.150 0.500 C4 C1 #1 C5 20 20 41 0 115.961 1.553 0.040 0.046 0.300 C5 C1 #1 C4 41 20 20 0 115.961 1.553 0.022 0.025 0.300 C4 C1 #1 S12 20 20 18 0 118.068 4.588 0.040 0.137 0.300 S12 C1 #1 C4 18 20 20 0 118.068 4.588 -0.020 -0.116 0.500 C5 C1 #1 S12 41 20 18 0 104.801 2.145 0.022 0.035 0.300 S12 C1 #1 C5 18 20 41 0 104.801 2.145 -0.020 -0.054 0.500 C1 C2 #2 C3 20 20 20 4 87.189 -3.105 0.032 -0.070 0.283 C3 C2 #2 C1 20 20 20 4 87.189 -3.105 0.030 -0.066 0.283 C1 C2 #2 H21 20 20 5 0 114.653 0.713 0.032 0.004 0.079 H21 C2 #2 C1 5 20 20 0 114.653 0.713 0.002 0.000 0.101 C1 C2 #2 H22 20 20 5 0 116.294 2.354 0.032 0.015 0.079 H22 C2 #2 C1 5 20 20 0 116.294 2.354 0.002 0.001 0.101 C3 C2 #2 H21 20 20 5 0 114.654 0.714 0.030 0.004 0.079 H21 C2 #2 C3 5 20 20 0 114.654 0.714 0.002 0.000 0.101 C3 C2 #2 H22 20 20 5 0 115.738 1.798 0.030 0.011 0.079 H22 C2 #2 C3 5 20 20 0 115.738 1.798 0.002 0.001 0.101 H21 C2 #2 H22 5 20 5 0 107.558 -1.549 0.002 -0.002 0.182 H22 C2 #2 H21 5 20 5 0 107.558 -1.549 0.002 -0.001 0.182 C2 C3 #3 C4 20 20 20 4 86.670 -3.624 0.030 -0.077 0.283 C4 C3 #3 C2 20 20 20 4 86.670 -3.624 0.029 -0.074 0.283 C2 C3 #3 N8 20 20 34 0 113.581 2.438 0.030 0.055 0.300 N8 C3 #3 C2 34 20 20 0 113.581 2.438 0.046 0.085 0.300 C2 C3 #3 C9 20 20 41 0 118.160 3.752 0.030 0.085 0.300 C9 C3 #3 C2 41 20 20 0 118.160 3.752 0.049 0.139 0.300 C4 C3 #3 N8 20 20 34 0 111.969 0.826 0.029 0.018 0.300 N8 C3 #3 C4 34 20 20 0 111.969 0.826 0.046 0.029 0.300 C4 C3 #3 C9 20 20 41 0 115.764 1.356 0.029 0.029 0.300 C9 C3 #3 C4 41 20 20 0 115.764 1.356 0.049 0.050 0.300 N8 C3 #3 C9 34 20 41 0 109.230 -2.713 0.046 -0.094 0.300 C9 C3 #3 N8 41 20 34 0 109.230 -2.713 0.049 -0.101 0.300 C1 C4 #4 C3 20 20 20 4 86.956 -3.338 0.040 -0.094 0.283 C3 C4 #4 C1 20 20 20 4 86.956 -3.338 0.029 -0.068 0.283 C1 C4 #4 H23 20 20 5 0 117.004 3.064 0.040 0.024 0.079 H23 C4 #4 C1 5 20 20 0 117.004 3.064 0.002 0.001 0.101 C1 C4 #4 H24 20 20 5 0 115.927 1.987 0.040 0.016 0.079 H24 C4 #4 C1 5 20 20 0 115.927 1.987 0.002 0.001 0.101 C3 C4 #4 H23 20 20 5 0 116.601 2.661 0.029 0.015 0.079 H23 C4 #4 C3 5 20 20 0 116.601 2.661 0.002 0.001 0.101 C3 C4 #4 H24 20 20 5 0 112.922 -1.018 0.029 -0.006 0.079 H24 C4 #4 C3 5 20 20 0 112.922 -1.018 0.002 -0.001 0.101 H23 C4 #4 H24 5 20 5 0 106.811 -2.296 0.002 -0.002 0.182 H24 C4 #4 H23 5 20 5 0 106.811 -2.296 0.002 -0.002 0.182 C1 C5 #5 O6 20 41 32 0 115.414 -5.551 0.022 -0.091 0.300 O6 C5 #5 C1 32 41 20 0 115.414 -5.551 0.023 -0.095 0.300 C1 C5 #5 O7 20 41 32 0 119.846 -1.119 0.022 -0.018 0.300 O7 C5 #5 C1 32 41 20 0 119.846 -1.119 0.002 -0.002 0.300 O6 C5 #5 O7 32 41 32 0 123.330 -7.270 0.023 -0.270 0.652 O7 C5 #5 O6 32 41 32 0 123.330 -7.270 0.002 -0.028 0.652 C3 N8 #8 H25 20 34 36 0 112.307 -0.219 0.046 -0.008 0.300 H25 N8 #8 C3 36 34 20 0 112.307 -0.219 -0.009 0.001 0.100 C3 N8 #8 H26 20 34 36 0 105.521 -7.005 0.046 -0.243 0.300 H26 N8 #8 C3 36 34 20 0 105.521 -7.005 0.009 -0.016 0.100 C3 N8 #8 H27 20 34 36 0 112.307 -0.219 0.046 -0.008 0.300 H27 N8 #8 C3 36 34 20 0 112.307 -0.219 0.023 -0.001 0.100 H25 N8 #8 H26 36 34 36 0 107.464 -0.323 -0.009 0.001 0.087 H26 N8 #8 H25 36 34 36 0 107.464 -0.323 0.009 -0.001 0.087 H25 N8 #8 H27 36 34 36 0 107.812 0.025 -0.009 0.000 0.087 H27 N8 #8 H25 36 34 36 0 107.812 0.025 0.023 0.000 0.087 H26 N8 #8 H27 36 34 36 0 111.360 3.573 0.009 0.007 0.087 H27 N8 #8 H26 36 34 36 0 111.360 3.573 0.023 0.018 0.087 C3 C9 #9 O10 20 41 32 0 119.581 -1.384 0.049 -0.051 0.300 O10 C9 #9 C3 32 41 20 0 119.581 -1.384 0.002 -0.002 0.300 C3 C9 #9 O11 20 41 32 0 113.194 -7.771 0.049 -0.288 0.300 O11 C9 #9 C3 32 41 20 0 113.194 -7.771 0.016 -0.091 0.300 O10 C9 #9 O11 32 41 32 0 127.221 -3.379 0.002 -0.012 0.652 O11 C9 #9 O10 32 41 32 0 127.221 -3.379 0.016 -0.086 0.652 C1 S12 #12 O13 20 18 32 0 111.189 1.897 -0.020 -0.029 0.300 O13 S12 #12 C1 32 18 20 0 111.189 1.897 0.006 0.008 0.300 C1 S12 #12 O14 20 18 32 0 111.270 1.978 -0.020 -0.030 0.300 O14 S12 #12 C1 32 18 20 0 111.270 1.978 0.006 0.009 0.300 C1 S12 #12 C15 20 18 37 0 107.450 0.942 -0.020 -0.014 0.300 C15 S12 #12 C1 37 18 20 0 107.450 0.942 0.036 0.025 0.300 O13 S12 #12 O14 32 18 32 0 119.605 -1.319 0.006 -0.008 0.404 O14 S12 #12 O13 32 18 32 0 119.605 -1.319 0.006 -0.008 0.404 O13 S12 #12 C15 32 18 37 0 102.779 -2.501 0.006 -0.011 0.300 C15 S12 #12 O13 37 18 32 0 102.779 -2.501 0.036 -0.068 0.300 O14 S12 #12 C15 32 18 37 0 103.160 -2.120 0.006 -0.009 0.300 C15 S12 #12 O14 37 18 32 0 103.160 -2.120 0.036 -0.057 0.300 S12 C15 #15 C16 18 37 37 0 119.442 5.451 0.036 0.245 0.500 C16 C15 #15 S12 37 37 18 0 119.442 5.451 0.023 0.096 0.300 S12 C15 #15 C20 18 37 37 0 119.740 5.749 0.036 0.259 0.500 C20 C15 #15 S12 37 37 18 0 119.740 5.749 0.025 0.108 0.300 C16 C15 #15 C20 37 37 37 0 120.802 0.825 0.023 -0.020 -0.411 C20 C15 #15 C16 37 37 37 0 120.802 0.825 0.025 -0.021 -0.411 C15 C16 #16 C17 37 37 37 0 119.365 -0.612 0.023 0.015 -0.411 C17 C16 #16 C15 37 37 37 0 119.365 -0.612 0.021 0.013 -0.411 C15 C16 #16 H28 37 37 5 0 120.919 0.348 0.023 0.005 0.250 H28 C16 #16 C15 5 37 37 0 120.919 0.348 0.003 0.001 0.279 C17 C16 #16 H28 37 37 5 0 119.715 -0.856 0.021 -0.011 0.250 H28 C16 #16 C17 5 37 37 0 119.715 -0.856 0.003 -0.002 0.279 C16 C17 #17 C18 37 37 37 0 120.108 0.131 0.021 -0.003 -0.411 C18 C17 #17 C16 37 37 37 0 120.108 0.131 0.022 -0.003 -0.411 C16 C17 #17 H29 37 37 5 0 119.787 -0.784 0.021 -0.010 0.250 H29 C17 #17 C16 5 37 37 0 119.787 -0.784 0.003 -0.002 0.279 C18 C17 #17 H29 37 37 5 0 120.103 -0.468 0.022 -0.007 0.250 H29 C17 #17 C18 5 37 37 0 120.103 -0.468 0.003 -0.001 0.279 C17 C18 #18 C19 37 37 37 0 120.268 0.291 0.022 -0.007 -0.411 C19 C18 #18 C17 37 37 37 0 120.268 0.291 0.022 -0.007 -0.411 C17 C18 #18 H30 37 37 5 0 119.781 -0.790 0.022 -0.011 0.250 H30 C18 #18 C17 5 37 37 0 119.781 -0.790 0.003 -0.002 0.279 C19 C18 #18 H30 37 37 5 0 119.951 -0.620 0.022 -0.009 0.250 H30 C18 #18 C19 5 37 37 0 119.951 -0.620 0.003 -0.001 0.279 C18 C19 #19 C20 37 37 37 0 120.034 0.057 0.022 -0.001 -0.411 C20 C19 #19 C18 37 37 37 0 120.034 0.057 0.021 -0.001 -0.411 C18 C19 #19 H31 37 37 5 0 120.043 -0.528 0.022 -0.007 0.250 H31 C19 #19 C18 5 37 37 0 120.043 -0.528 0.003 -0.001 0.279 C20 C19 #19 H31 37 37 5 0 119.923 -0.648 0.021 -0.008 0.250 H31 C19 #19 C20 5 37 37 0 119.923 -0.648 0.003 -0.001 0.279 C15 C20 #20 C19 37 37 37 0 119.401 -0.576 0.025 0.015 -0.411 C19 C20 #20 C15 37 37 37 0 119.401 -0.576 0.021 0.012 -0.411 C15 C20 #20 H32 37 37 5 0 120.853 0.282 0.025 0.004 0.250 H32 C20 #20 C15 5 37 37 0 120.853 0.282 0.003 0.001 0.279 C19 C20 #20 H32 37 37 5 0 119.745 -0.826 0.021 -0.011 0.250 H32 C20 #20 C19 5 37 37 0 119.745 -0.826 0.003 -0.002 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -1.1516 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C5 O6 O7 #7 20 41 32 32 11.341 0.508 0.180 C1 C5 O7 O6 #6 20 41 32 32 -11.817 0.551 0.180 O6 C5 O7 C1 #1 32 41 32 20 12.274 0.594 0.180 C3 C9 O10 O11 #11 20 41 32 32 0.572 0.001 0.180 C3 C9 O11 O10 #10 20 41 32 32 -0.542 0.001 0.180 O10 C9 O11 C3 #3 32 41 32 20 0.625 0.002 0.180 S12 C15 C16 C20 #20 18 37 37 37 -1.258 0.001 0.035 S12 C15 C20 C16 #16 18 37 37 37 1.262 0.001 0.035 C16 C15 C20 S12 #12 37 37 37 18 -1.275 0.001 0.035 C15 C16 C17 H28 #28 37 37 37 5 -0.347 0.000 0.015 C15 C16 H28 C17 #17 37 37 5 37 0.353 0.000 0.015 C17 C16 H28 C15 #15 37 37 5 37 -0.348 0.000 0.015 C16 C17 C18 H29 #29 37 37 37 5 -0.349 0.000 0.015 C16 C17 H29 C18 #18 37 37 5 37 0.348 0.000 0.015 C18 C17 H29 C16 #16 37 37 5 37 -0.349 0.000 0.015 C17 C18 C19 H30 #30 37 37 37 5 -0.061 0.000 0.015 C17 C18 H30 C19 #19 37 37 5 37 0.061 0.000 0.015 C19 C18 H30 C17 #17 37 37 5 37 -0.061 0.000 0.015 C18 C19 C20 H31 #31 37 37 37 5 -0.158 0.000 0.015 C18 C19 H31 C20 #20 37 37 5 37 0.158 0.000 0.015 C20 C19 H31 C18 #18 37 37 5 37 -0.158 0.000 0.015 C15 C20 C19 H32 #32 37 37 37 5 0.211 0.000 0.015 C15 C20 H32 C19 #19 37 37 5 37 -0.214 0.000 0.015 C19 C20 H32 C15 #15 37 37 5 37 0.212 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.6611 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 20 20 20 20 4 -26.850 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 N8 20 20 20 34 0 85.700 0.078 0.000 0.000 0.200 C1 C2 #2 C3 #3 C9 20 20 20 41 0 -144.412 0.129 0.000 0.000 0.200 C1 C4 #4 C3 #3 C2 20 20 20 20 4 26.708 0.000 0.000 0.000 0.000 C1 C4 #4 C3 #3 N8 20 20 20 34 0 -87.411 0.086 0.000 0.000 0.200 C1 C4 #4 C3 #3 C9 20 20 20 41 0 146.498 0.118 0.000 0.000 0.200 C1 S12 #12 C15 #15 C16 20 18 37 37 0 82.885 -1.277 0.000 -1.200 -0.300 C1 S12 #12 C15 #15 C20 20 18 37 37 0 -98.564 -1.388 0.000 -1.200 -0.300 C2 C1 #1 C4 #4 C3 20 20 20 20 4 -26.693 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 H23 20 20 20 5 0 -145.129 0.187 -0.057 0.000 0.307 C2 C1 #1 C4 #4 H24 20 20 20 5 0 87.376 0.103 -0.057 0.000 0.307 C2 C1 #1 C5 #5 O6 20 20 41 32 0 95.380 0.000 0.000 0.000 0.000 C2 C1 #1 C5 #5 O7 20 20 41 32 0 -71.516 0.000 0.000 0.000 0.000 C2 C1 #1 S12 #12 O13 20 20 18 32 0 39.730 0.029 0.000 0.000 0.112 C2 C1 #1 S12 #12 O14 20 20 18 32 0 175.742 0.001 0.000 0.000 0.112 C2 C1 #1 S12 #12 C15 20 20 18 37 0 -72.019 0.011 0.000 0.000 0.112 C2 C3 #3 C4 #4 H23 20 20 20 5 0 145.517 0.184 -0.057 0.000 0.307 C2 C3 #3 C4 #4 H24 20 20 20 5 0 -90.222 0.127 -0.057 0.000 0.307 C2 C3 #3 N8 #8 H25 20 20 34 36 0 43.161 0.036 0.000 0.000 0.198 C2 C3 #3 N8 #8 H26 20 20 34 36 0 159.944 0.050 0.000 0.000 0.198 C2 C3 #3 N8 #8 H27 20 20 34 36 0 -78.554 0.043 0.000 0.000 0.198 C2 C3 #3 C9 #9 O10 20 20 41 32 0 35.876 0.000 0.000 0.000 0.000 C2 C3 #3 C9 #9 O11 20 20 41 32 0 -143.501 0.000 0.000 0.000 0.000 C3 C2 #2 C1 #1 C4 20 20 20 20 4 26.662 0.000 0.000 0.000 0.000 C3 C2 #2 C1 #1 C5 20 20 20 41 0 -89.895 0.099 0.000 0.000 0.200 C3 C2 #2 C1 #1 S12 20 20 20 18 0 146.939 0.116 0.000 0.000 0.200 C3 C4 #4 C1 #1 C5 20 20 20 41 0 86.256 0.081 0.000 0.000 0.200 C3 C4 #4 C1 #1 S12 20 20 20 18 0 -148.180 0.110 0.000 0.000 0.200 C4 C1 #1 C2 #2 H21 20 20 20 5 0 -89.250 0.119 -0.057 0.000 0.307 C4 C1 #1 C2 #2 H22 20 20 20 5 0 144.094 0.195 -0.057 0.000 0.307 C4 C1 #1 C5 #5 O6 20 20 41 32 0 -1.533 0.000 0.000 0.000 0.000 C4 C1 #1 C5 #5 O7 20 20 41 32 0 -168.428 0.000 0.000 0.000 0.000 C4 C1 #1 S12 #12 O13 20 20 18 32 0 142.149 0.078 0.000 0.000 0.112 C4 C1 #1 S12 #12 O14 20 20 18 32 0 -81.839 0.033 0.000 0.000 0.112 C4 C1 #1 S12 #12 C15 20 20 18 37 0 30.401 0.055 0.000 0.000 0.112 C4 C3 #3 C2 #2 H21 20 20 20 5 0 89.061 0.117 -0.057 0.000 0.307 C4 C3 #3 C2 #2 H22 20 20 20 5 0 -144.799 0.190 -0.057 0.000 0.307 C4 C3 #3 N8 #8 H25 20 20 34 36 0 139.347 0.151 0.000 0.000 0.198 C4 C3 #3 N8 #8 H26 20 20 34 36 0 -103.871 0.165 0.000 0.000 0.198 C4 C3 #3 N8 #8 H27 20 20 34 36 0 17.631 0.159 0.000 0.000 0.198 C4 C3 #3 C9 #9 O10 20 20 41 32 0 -64.796 0.000 0.000 0.000 0.000 C4 C3 #3 C9 #9 O11 20 20 41 32 0 115.826 0.000 0.000 0.000 0.000 C5 C1 #1 C2 #2 H21 41 20 20 5 0 154.192 0.078 0.000 0.000 0.200 C5 C1 #1 C2 #2 H22 41 20 20 5 0 27.536 0.113 0.000 0.000 0.200 C5 C1 #1 C4 #4 H23 41 20 20 5 0 -32.180 0.089 0.000 0.000 0.200 C5 C1 #1 C4 #4 H24 41 20 20 5 0 -159.675 0.051 0.000 0.000 0.200 C5 C1 #1 S12 #12 O13 41 20 18 32 0 -87.006 0.047 0.000 0.000 0.112 C5 C1 #1 S12 #12 O14 41 20 18 32 0 49.006 0.009 0.000 0.000 0.112 C5 C1 #1 S12 #12 C15 41 20 18 37 0 161.245 0.025 0.000 0.000 0.112 O6 C5 #5 C1 #1 S12 32 41 20 18 0 -133.594 0.000 0.000 0.000 0.000 O7 C5 #5 C1 #1 S12 32 41 20 18 0 59.511 0.000 0.000 0.000 0.000 N8 C3 #3 C2 #2 H21 34 20 20 5 0 -158.388 0.057 0.000 0.000 0.200 N8 C3 #3 C2 #2 H22 34 20 20 5 0 -32.249 0.088 0.000 0.000 0.200 N8 C3 #3 C4 #4 H23 34 20 20 5 0 31.398 0.093 0.000 0.000 0.200 N8 C3 #3 C4 #4 H24 34 20 20 5 0 155.659 0.071 0.000 0.000 0.200 N8 C3 #3 C9 #9 O10 34 20 41 32 0 167.736 0.000 0.000 0.000 0.000 N8 C3 #3 C9 #9 O11 34 20 41 32 0 -11.642 0.000 0.000 0.000 0.000 C9 C3 #3 C2 #2 H21 41 20 20 5 0 -28.501 0.108 0.000 0.000 0.200 C9 C3 #3 C2 #2 H22 41 20 20 5 0 97.638 0.139 0.000 0.000 0.200 C9 C3 #3 C4 #4 H23 41 20 20 5 0 -94.693 0.124 0.000 0.000 0.200 C9 C3 #3 C4 #4 H24 41 20 20 5 0 29.568 0.102 0.000 0.000 0.200 C9 C3 #3 N8 #8 H25 41 20 34 36 0 -91.075 0.105 0.000 0.000 0.198 C9 C3 #3 N8 #8 H26 41 20 34 36 0 25.707 0.121 0.000 0.000 0.198 C9 C3 #3 N8 #8 H27 41 20 34 36 0 147.209 0.113 0.000 0.000 0.198 S12 C1 #1 C2 #2 H21 18 20 20 5 0 31.027 0.095 0.000 0.000 0.200 S12 C1 #1 C2 #2 H22 18 20 20 5 0 -95.629 0.129 0.000 0.000 0.200 S12 C1 #1 C4 #4 H23 18 20 20 5 0 93.384 0.118 0.000 0.000 0.200 S12 C1 #1 C4 #4 H24 18 20 20 5 0 -34.111 0.079 0.000 0.000 0.200 S12 C15 #15 C16 #16 C17 18 37 37 37 0 -179.673 0.000 0.000 7.000 0.000 S12 C15 #15 C16 #16 H28 18 37 37 5 0 -0.078 0.000 0.000 7.000 0.000 S12 C15 #15 C20 #20 C19 18 37 37 37 0 179.901 0.000 0.000 7.000 0.000 S12 C15 #15 C20 #20 H32 18 37 37 5 0 0.147 0.000 0.000 7.000 0.000 O13 S12 #12 C15 #15 C16 32 18 37 37 0 -34.490 -0.701 -0.173 -0.965 -0.610 O13 S12 #12 C15 #15 C20 32 18 37 37 0 144.062 -0.747 -0.173 -0.965 -0.610 O14 S12 #12 C15 #15 C16 32 18 37 37 0 -159.468 -0.284 -0.173 -0.965 -0.610 O14 S12 #12 C15 #15 C20 32 18 37 37 0 19.084 -0.741 -0.173 -0.965 -0.610 C15 C16 #16 C17 #17 C18 37 37 37 37 0 -0.860 0.002 0.000 7.000 0.000 C15 C16 #16 C17 #17 H29 37 37 37 5 0 178.737 0.003 0.000 7.000 0.000 C15 C20 #20 C19 #19 C18 37 37 37 37 0 0.412 0.000 0.000 7.000 0.000 C15 C20 #20 C19 #19 H31 37 37 37 5 0 -179.406 0.001 0.000 7.000 0.000 C16 C15 #15 C20 #20 C19 37 37 37 37 0 -1.568 0.005 0.000 7.000 0.000 C16 C15 #15 C20 #20 H32 37 37 37 5 0 178.678 0.004 0.000 7.000 0.000 C16 C17 #17 C18 #18 C19 37 37 37 37 0 -0.276 0.000 0.000 7.000 0.000 C16 C17 #17 C18 #18 H30 37 37 37 5 0 179.654 0.000 0.000 7.000 0.000 C17 C16 #16 C15 #15 C20 37 37 37 37 0 1.791 0.007 0.000 7.000 0.000 C17 C18 #18 C19 #19 C20 37 37 37 37 0 0.502 0.001 0.000 7.000 0.000 C17 C18 #18 C19 #19 H31 37 37 37 5 0 -179.681 0.000 0.000 7.000 0.000 C18 C17 #17 C16 #16 H28 37 37 37 5 0 179.539 0.000 0.000 7.000 0.000 C18 C19 #19 C20 #20 H32 37 37 37 5 0 -179.832 0.000 0.000 7.000 0.000 C19 C18 #18 C17 #17 H29 37 37 37 5 0 -179.872 0.000 0.000 7.000 0.000 C20 C15 #15 C16 #16 H28 37 37 37 5 0 -178.613 0.004 0.000 7.000 0.000 C20 C19 #19 C18 #18 H30 37 37 37 5 0 -179.427 0.001 0.000 7.000 0.000 H28 C16 #16 C17 #17 H29 5 37 37 5 0 -0.863 0.002 0.000 7.000 0.000 H29 C17 #17 C18 #18 H30 5 37 37 5 0 0.058 0.000 0.000 7.000 0.000 H30 C18 #18 C19 #19 H31 5 37 37 5 0 0.390 0.000 0.000 7.000 0.000 H31 C19 #19 C20 #20 H32 5 37 37 5 0 0.351 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.3063 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -71.383 40.123 86.359 -46.236 -107.597 -3.908 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C3 #3 2.924 1.295 2.261 -0.967 29.251 3.961 0.068 O6 #6 C2 #2 3.275 0.063 0.423 -0.360 0.000 3.795 0.069 O6 #6 C3 #3 3.030 0.425 1.021 -0.596 -38.915 3.795 0.069 O6 #6 C4 #4 2.751 1.640 2.744 -1.104 0.000 3.795 0.069 O7 #7 C2 #2 3.112 0.258 0.758 -0.501 0.000 3.795 0.069 O7 #7 C3 #3 3.875 -0.068 0.053 -0.120 -30.535 3.795 0.069 O7 #7 C4 #4 3.761 -0.069 0.077 -0.146 0.000 3.795 0.069 N8 #8 C1 #1 2.888 1.343 2.343 -1.000 -1.951 3.914 0.070 N8 #8 C5 #5 2.880 1.495 2.551 -1.056 -81.154 3.938 0.070 N8 #8 O6 #6 2.485 4.646 6.748 -2.102 96.900 3.767 0.072 N8 #8 O7 #7 3.748 -0.072 0.077 -0.149 64.678 3.767 0.072 C9 #9 C1 #1 3.537 -0.006 0.277 -0.284 1.693 3.961 0.068 C9 #9 C5 #5 4.454 -0.049 0.016 -0.065 55.933 3.984 0.068 O10 #10 C1 #1 3.981 -0.064 0.037 -0.101 -2.076 3.795 0.069 O10 #10 C2 #2 2.999 0.504 1.139 -0.636 0.000 3.795 0.069 O10 #10 C4 #4 3.142 0.212 0.683 -0.471 0.000 3.795 0.069 O10 #10 N8 #8 3.648 -0.070 0.108 -0.178 49.824 3.767 0.072 O11 #11 C2 #2 3.676 -0.067 0.104 -0.170 0.000 3.795 0.069 O11 #11 C4 #4 3.480 -0.039 0.204 -0.243 0.000 3.795 0.069 O11 #11 N8 #8 2.556 3.534 5.295 -1.761 70.710 3.767 0.072 S12 #12 C3 #3 3.776 -0.120 0.252 -0.372 31.584 3.968 0.135 S12 #12 O6 #6 3.637 -0.119 0.261 -0.380 -73.553 3.830 0.136 S12 #12 O7 #7 2.978 1.273 2.658 -1.385 -89.560 3.830 0.136 S12 #12 N8 #8 4.647 -0.078 0.016 -0.094 -70.318 3.945 0.138 O13 #13 C2 #2 3.187 0.151 0.581 -0.430 0.000 3.795 0.069 O13 #13 C4 #4 3.981 -0.064 0.037 -0.101 0.000 3.795 0.069 O13 #13 C5 #5 3.298 0.063 0.420 -0.357 -42.109 3.823 0.068 O13 #13 O7 #7 3.159 0.040 0.411 -0.371 60.543 3.620 0.076 O14 #14 C2 #2 4.083 -0.059 0.027 -0.085 0.000 3.795 0.069 O14 #14 C4 #4 3.516 -0.047 0.180 -0.227 0.000 3.795 0.069 O14 #14 C5 #5 2.917 0.843 1.631 -0.788 -47.529 3.823 0.068 O14 #14 O6 #6 3.700 -0.075 0.058 -0.132 51.806 3.620 0.076 O14 #14 O7 #7 3.297 -0.035 0.246 -0.281 58.046 3.620 0.076 C15 #15 C2 #2 3.573 0.025 0.339 -0.313 0.000 4.075 0.067 C15 #15 C3 #3 4.239 -0.063 0.040 -0.103 -0.279 4.075 0.067 C15 #15 C4 #4 3.162 0.643 1.332 -0.689 0.000 4.075 0.067 C15 #15 C5 #5 4.128 -0.067 0.060 -0.127 -0.467 4.095 0.067 C16 #16 C1 #1 3.594 0.014 0.316 -0.302 -0.287 4.075 0.067 C16 #16 C2 #2 3.716 -0.032 0.211 -0.243 0.000 4.075 0.067 C16 #16 C3 #3 4.536 -0.049 0.016 -0.066 -4.355 4.075 0.067 C16 #16 C4 #4 3.842 -0.056 0.140 -0.195 0.000 4.075 0.067 C16 #16 O10 #10 4.365 -0.050 0.018 -0.067 10.154 3.955 0.064 C16 #16 O13 #13 2.928 1.187 2.088 -0.901 8.155 3.955 0.064 C16 #16 O14 #14 3.834 -0.062 0.096 -0.158 6.252 3.955 0.064 C17 #17 S12 #12 4.073 -0.133 0.145 -0.279 -10.964 4.100 0.133 C17 #17 O13 #13 4.287 -0.053 0.023 -0.076 7.465 3.955 0.064 C18 #18 S12 #12 4.586 -0.097 0.031 -0.128 -13.000 4.100 0.133 C18 #18 C15 #15 2.780 4.164 6.079 -1.914 0.119 4.193 0.068 C19 #19 C4 #4 4.587 -0.047 0.014 -0.061 0.000 4.075 0.067 C19 #19 S12 #12 4.077 -0.133 0.143 -0.277 -10.953 4.100 0.133 C19 #19 O14 #14 4.254 -0.055 0.025 -0.080 7.523 3.955 0.064 C19 #19 C16 #16 2.799 3.897 5.730 -1.833 1.967 4.193 0.068 C20 #20 C1 #1 3.751 -0.040 0.188 -0.229 -0.275 4.075 0.067 C20 #20 C2 #2 4.663 -0.043 0.011 -0.055 0.000 4.075 0.067 C20 #20 C4 #4 3.638 -0.006 0.273 -0.279 0.000 4.075 0.067 C20 #20 O13 #13 3.774 -0.058 0.116 -0.175 6.349 3.955 0.064 C20 #20 O14 #14 2.872 1.503 2.523 -1.020 8.311 3.955 0.064 C20 #20 C17 #17 2.798 3.918 5.756 -1.839 1.968 4.193 0.068 H21 #21 C4 #4 2.654 0.541 0.944 -0.402 0.000 3.599 0.028 H21 #21 C5 #5 3.478 -0.025 0.048 -0.073 0.000 3.633 0.027 H21 #21 N8 #8 3.506 -0.030 0.037 -0.066 0.000 3.563 0.030 H21 #21 C9 #9 2.817 0.269 0.555 -0.286 0.000 3.633 0.027 H21 #21 O10 #10 2.675 0.231 0.538 -0.307 0.000 3.368 0.034 H21 #21 S12 #12 3.002 0.184 0.566 -0.382 0.000 3.643 0.054 H21 #21 O13 #13 3.097 -0.020 0.099 -0.119 0.000 3.368 0.034 H21 #21 C15 #15 3.232 0.035 0.175 -0.139 0.000 3.793 0.025 H21 #21 C16 #16 2.983 0.194 0.428 -0.234 0.000 3.793 0.025 H21 #21 C17 #17 4.045 -0.022 0.011 -0.032 0.000 3.793 0.025 H22 #22 C4 #4 3.107 0.025 0.172 -0.146 0.000 3.599 0.028 H22 #22 C5 #5 2.702 0.478 0.851 -0.373 0.000 3.633 0.027 H22 #22 O6 #6 3.478 -0.033 0.023 -0.056 0.000 3.368 0.034 H22 #22 O7 #7 2.874 0.047 0.241 -0.193 0.000 3.368 0.034 H22 #22 N8 #8 2.741 0.327 0.652 -0.325 0.000 3.563 0.030 H22 #22 C9 #9 3.276 -0.008 0.100 -0.108 0.000 3.633 0.027 H22 #22 S12 #12 3.472 -0.049 0.100 -0.148 0.000 3.643 0.054 H22 #22 O13 #13 3.444 -0.034 0.026 -0.060 0.000 3.368 0.034 H23 #23 C2 #2 3.114 0.023 0.167 -0.144 0.000 3.599 0.028 H23 #23 C5 #5 2.820 0.265 0.549 -0.284 0.000 3.633 0.027 H23 #23 O6 #6 2.515 0.566 1.022 -0.456 0.000 3.368 0.034 H23 #23 N8 #8 2.716 0.371 0.716 -0.345 0.000 3.563 0.030 H23 #23 C9 #9 3.229 0.000 0.119 -0.118 0.000 3.633 0.027 H23 #23 S12 #12 3.449 -0.047 0.108 -0.155 0.000 3.643 0.054 H23 #23 O14 #14 3.694 -0.027 0.010 -0.038 0.000 3.368 0.034 H23 #23 C15 #15 3.813 -0.025 0.023 -0.047 0.000 3.793 0.025 H23 #23 C20 #20 3.955 -0.023 0.014 -0.037 0.000 3.793 0.025 H24 #24 C2 #2 2.649 0.555 0.962 -0.408 0.000 3.599 0.028 H24 #24 C5 #5 3.550 -0.027 0.037 -0.064 0.000 3.633 0.027 H24 #24 N8 #8 3.466 -0.029 0.042 -0.071 0.000 3.563 0.030 H24 #24 C9 #9 2.740 0.398 0.740 -0.341 0.000 3.633 0.027 H24 #24 O10 #10 2.843 0.065 0.273 -0.207 0.000 3.368 0.034 H24 #24 S12 #12 3.017 0.165 0.535 -0.370 0.000 3.643 0.054 H24 #24 C15 #15 2.658 0.859 1.347 -0.488 0.000 3.793 0.025 H24 #24 C16 #16 3.199 0.048 0.197 -0.149 0.000 3.793 0.025 H24 #24 C17 #17 3.873 -0.024 0.019 -0.043 0.000 3.793 0.025 H24 #24 C19 #19 3.702 -0.024 0.033 -0.058 0.000 3.793 0.025 H24 #24 C20 #20 2.984 0.193 0.426 -0.233 0.000 3.793 0.025 H24 #24 H21 #21 2.732 -0.013 0.061 -0.074 0.000 2.970 0.022 H25 #25 C1 #1 3.315 -0.033 0.028 -0.061 1.243 3.276 0.033 H25 #25 C2 #2 2.700 0.112 0.344 -0.233 0.000 3.276 0.033 H25 #25 C4 #4 3.339 -0.032 0.026 -0.058 0.000 3.276 0.033 H25 #25 C5 #5 3.125 -0.028 0.065 -0.093 40.993 3.299 0.033 H25 #25 C9 #9 2.962 -0.007 0.125 -0.132 32.405 3.299 0.033 H25 #25 H22 #22 2.461 0.005 0.101 -0.096 0.000 2.792 0.021 H26 #26 C2 #2 3.391 -0.032 0.021 -0.053 0.000 3.276 0.033 H26 #26 C4 #4 3.060 -0.025 0.078 -0.103 0.000 3.276 0.033 H26 #26 C9 #9 2.392 0.779 1.303 -0.524 39.980 3.299 0.033 H26 #26 O11 #11 1.967 0.141 0.316 -0.175 -66.694 2.494 0.019 H27 #27 C1 #1 2.745 0.076 0.285 -0.209 1.497 3.276 0.033 H27 #27 C2 #2 2.969 -0.013 0.113 -0.125 0.000 3.276 0.033 H27 #27 C4 #4 2.556 0.294 0.624 -0.330 0.000 3.276 0.033 H27 #27 C5 #5 2.311 1.149 1.802 -0.652 55.130 3.299 0.033 H27 #27 O6 #6 1.557 1.983 2.755 -0.772 -83.704 2.494 0.019 H27 #27 C9 #9 3.347 -0.032 0.027 -0.060 28.734 3.299 0.033 H27 #27 H23 #23 2.425 0.014 0.120 -0.106 0.000 2.792 0.021 H28 #28 C1 #1 3.571 -0.028 0.031 -0.059 0.385 3.599 0.028 H28 #28 C2 #2 3.347 -0.020 0.070 -0.090 0.000 3.599 0.028 H28 #28 S12 #12 2.915 0.322 0.783 -0.461 15.246 3.643 0.054 H28 #28 O13 #13 2.611 0.338 0.697 -0.359 -12.167 3.368 0.034 H28 #28 C18 #18 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H28 #28 C19 #19 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H28 #28 C20 #20 3.420 -0.007 0.089 -0.096 -1.615 3.793 0.025 H28 #28 H21 #21 2.475 0.057 0.198 -0.141 0.000 2.970 0.022 H29 #29 C15 #15 3.396 -0.004 0.097 -0.101 -0.098 3.793 0.025 H29 #29 C19 #19 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H29 #29 C20 #20 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H29 #29 H28 #28 2.474 0.058 0.199 -0.142 2.221 2.970 0.022 H30 #30 C15 #15 3.867 -0.024 0.019 -0.043 -0.114 3.793 0.025 H30 #30 C16 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H30 #30 C20 #20 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H30 #30 H29 #29 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H31 #31 C15 #15 3.399 -0.004 0.096 -0.100 -0.097 3.793 0.025 H31 #31 C16 #16 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H31 #31 C17 #17 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H31 #31 H30 #30 2.483 0.053 0.191 -0.138 2.213 2.970 0.022 H32 #32 C1 #1 3.845 -0.024 0.012 -0.036 0.358 3.599 0.028 H32 #32 C4 #4 3.730 -0.027 0.018 -0.044 0.000 3.599 0.028 H32 #32 S12 #12 2.922 0.308 0.762 -0.454 15.209 3.643 0.054 H32 #32 O14 #14 2.484 0.664 1.158 -0.494 -12.776 3.368 0.034 H32 #32 C16 #16 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025 H32 #32 C17 #17 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H32 #32 C18 #18 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H32 #32 H31 #31 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS(OXAMIDO)TRISULFANE 981051415 New Structure Name/Conformational Index: GEHPUE ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S S3 #3 S O1 #4 O=CN O2 #5 O=CN O3 #6 O=CN O4 #7 O=CN N1 #8 NC=O N2 #9 NC=O N3 #10 NC=O N4 #11 NC=O C1 #12 C=ON C2 #13 C=ON C3 #14 C=ON C4 #15 C=ON H1 #16 HNCO H2 #17 HNCO H3 #18 HNCO H4 #19 HNCO H5 #20 HNCO H6 #21 HNCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 15 S3 #3 15 O1 #4 7 O2 #5 7 O3 #6 7 O4 #7 7 N1 #8 10 N2 #9 10 N3 #10 10 N4 #11 10 C1 #12 3 C2 #13 3 C3 #14 3 C4 #15 3 H1 #16 28 H2 #17 28 H3 #18 28 H4 #19 28 H5 #20 28 H6 #21 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 O1 #4 0.000 O2 #5 0.000 O3 #6 0.000 O4 #7 0.000 N1 #8 0.000 N2 #9 0.000 N3 #10 0.000 N4 #11 0.000 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.008 S2 #2 0.000 S3 #3 0.008 O1 #4 -0.570 O2 #5 -0.570 O3 #6 -0.570 O4 #7 -0.570 N1 #8 -0.438 N2 #9 -0.800 N3 #10 -0.438 N4 #11 -0.800 C1 #12 0.630 C2 #13 0.630 C3 #14 0.630 C4 #15 0.630 H1 #16 0.370 H2 #17 0.370 H3 #18 0.370 H4 #19 0.370 H5 #20 0.370 H6 #21 0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 12.98181 Bond Stretching 1.78618 Angle Bending 3.76215 Out-of-Plane Bending -0.48390 Stretch-Bend 0.44740 Bond Torsion Rotatable Bonds -13.20395 Ring Bonds 0.00000 Total Torsion -13.20395 Nonbonded vdW Repulsion 29.71741 vdW Attraction -19.41536 Net vdW 10.30205 Electrostatic 10.37188 RMS gradient = 4.37E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 S2 #2 15 15 0 2.056 2.050 0.006 0.006 2.531 S1 #1 N1 #8 15 10 0 1.687 1.686 0.001 0.000 3.593 S2 #2 S3 #3 15 15 0 2.055 2.050 0.005 0.005 2.531 S3 #3 N3 #10 15 10 0 1.685 1.686 -0.001 0.000 3.593 O1 #4 C1 #12 7 3 0 1.224 1.222 0.002 0.005 12.950 O2 #5 C2 #13 7 3 0 1.222 1.222 0.000 0.000 12.950 O3 #6 C3 #14 7 3 0 1.225 1.222 0.003 0.007 12.950 O4 #7 C4 #15 7 3 0 1.222 1.222 0.000 0.000 12.950 N1 #8 C1 #12 10 3 0 1.375 1.369 0.006 0.016 5.829 N1 #8 H1 #16 10 28 0 1.017 1.015 0.002 0.002 6.663 N2 #9 C2 #13 10 3 0 1.366 1.369 -0.003 0.003 5.829 N2 #9 H2 #17 10 28 0 1.023 1.015 0.008 0.028 6.663 N2 #9 H3 #18 10 28 0 1.009 1.015 -0.006 0.016 6.663 N3 #10 C3 #14 10 3 0 1.373 1.369 0.004 0.006 5.829 N3 #10 H4 #19 10 28 0 1.024 1.015 0.009 0.034 6.663 N4 #11 C4 #15 10 3 0 1.368 1.369 -0.001 0.000 5.829 N4 #11 H5 #20 10 28 0 1.016 1.015 0.001 0.000 6.663 N4 #11 H6 #21 10 28 0 1.009 1.015 -0.006 0.015 6.663 C1 #12 C2 #13 3 3 1 1.540 1.489 0.051 0.745 4.418 C3 #14 C4 #15 3 3 1 1.545 1.489 0.056 0.897 4.418 TOTAL BOND STRAIN ENERGY = 1.7862 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 S1 #1 N1 15 15 10 0 104.691 103.715 0.976 0.029 1.415 S1 S2 #2 S3 15 15 15 0 105.871 104.893 0.978 0.029 1.413 S2 S3 #3 N3 15 15 10 0 104.178 103.715 0.463 0.007 1.415 S1 N1 #8 C1 15 10 3 0 123.084 118.969 4.115 0.388 1.076 S1 N1 #8 H1 15 10 28 0 119.662 119.033 0.629 0.005 0.614 C1 N1 #8 H1 3 10 28 0 117.183 120.277 -3.094 0.123 0.575 C2 N2 #9 H2 3 10 28 0 119.333 120.277 -0.944 0.011 0.575 C2 N2 #9 H3 3 10 28 0 118.937 120.277 -1.340 0.023 0.575 H2 N2 #9 H3 28 10 28 0 118.049 115.630 2.419 0.055 0.435 S3 N3 #10 C3 15 10 3 0 122.850 118.969 3.882 0.346 1.076 S3 N3 #10 H4 15 10 28 0 118.192 119.033 -0.841 0.010 0.614 C3 N3 #10 H4 3 10 28 0 118.761 120.277 -1.516 0.029 0.575 C4 N4 #11 H5 3 10 28 0 119.212 120.277 -1.065 0.014 0.575 C4 N4 #11 H6 3 10 28 0 120.082 120.277 -0.195 0.000 0.575 H5 N4 #11 H6 28 10 28 0 119.829 115.630 4.199 0.163 0.435 O1 C1 #12 N1 7 3 10 0 127.618 127.152 0.466 0.004 0.907 O1 C1 #12 C2 7 3 3 1 120.190 117.024 3.166 0.197 0.919 N1 C1 #12 C2 10 3 3 1 112.130 110.421 1.709 0.071 1.129 O2 C2 #13 N2 7 3 10 0 124.446 127.152 -2.706 0.148 0.907 O2 C2 #13 C1 7 3 3 1 120.222 117.024 3.198 0.201 0.919 N2 C2 #13 C1 10 3 3 1 115.266 110.421 4.845 0.561 1.129 O3 C3 #14 N3 7 3 10 0 128.221 127.152 1.069 0.023 0.907 O3 C3 #14 C4 7 3 3 1 118.849 117.024 1.825 0.066 0.919 N3 C3 #14 C4 10 3 3 1 112.930 110.421 2.509 0.153 1.129 O4 C4 #15 N4 7 3 10 0 123.648 127.152 -3.504 0.250 0.907 O4 C4 #15 C3 7 3 3 1 121.997 117.024 4.973 0.481 0.919 N4 C4 #15 C3 10 3 3 1 114.350 110.421 3.929 0.372 1.129 TOTAL ANGLE STRAIN ENERGY = 3.7622 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 S1 #1 N1 15 15 10 0 104.691 0.976 0.006 0.004 0.250 N1 S1 #1 S2 10 15 15 0 104.691 0.976 0.001 0.001 0.250 S1 S2 #2 S3 15 15 15 0 105.871 0.978 0.006 0.004 0.250 S3 S2 #2 S1 15 15 15 0 105.871 0.978 0.005 0.003 0.250 S2 S3 #3 N3 15 15 10 0 104.178 0.463 0.005 0.001 0.250 N3 S3 #3 S2 10 15 15 0 104.178 0.463 -0.001 0.000 0.250 S1 N1 #8 C1 15 10 3 0 123.084 4.115 0.001 0.006 0.500 C1 N1 #8 S1 3 10 15 0 123.084 4.115 0.006 0.019 0.300 S1 N1 #8 H1 15 10 28 0 119.662 0.629 0.001 0.001 0.350 H1 N1 #8 S1 28 10 15 0 119.662 0.629 0.002 0.000 0.050 C1 N1 #8 H1 3 10 28 0 117.183 -3.094 0.006 -0.007 0.137 H1 N1 #8 C1 28 10 3 0 117.183 -3.094 0.002 -0.001 0.066 C2 N2 #9 H2 3 10 28 0 119.333 -0.944 -0.003 0.001 0.137 H2 N2 #9 C2 28 10 3 0 119.333 -0.944 0.008 -0.001 0.066 C2 N2 #9 H3 3 10 28 0 118.937 -1.340 -0.003 0.001 0.137 H3 N2 #9 C2 28 10 3 0 118.937 -1.340 -0.006 0.001 0.066 H2 N2 #9 H3 28 10 28 0 118.049 2.419 0.008 0.004 0.081 H3 N2 #9 H2 28 10 28 0 118.049 2.419 -0.006 -0.003 0.081 S3 N3 #10 C3 15 10 3 0 122.850 3.882 -0.001 -0.004 0.500 C3 N3 #10 S3 3 10 15 0 122.850 3.882 0.004 0.012 0.300 S3 N3 #10 H4 15 10 28 0 118.192 -0.841 -0.001 0.001 0.350 H4 N3 #10 S3 28 10 15 0 118.192 -0.841 0.009 -0.001 0.050 C3 N3 #10 H4 3 10 28 0 118.761 -1.516 0.004 -0.002 0.137 H4 N3 #10 C3 28 10 3 0 118.761 -1.516 0.009 -0.002 0.066 C4 N4 #11 H5 3 10 28 0 119.212 -1.065 -0.001 0.000 0.137 H5 N4 #11 C4 28 10 3 0 119.212 -1.065 0.001 0.000 0.066 C4 N4 #11 H6 3 10 28 0 120.082 -0.195 -0.001 0.000 0.137 H6 N4 #11 C4 28 10 3 0 120.082 -0.195 -0.006 0.000 0.066 H5 N4 #11 H6 28 10 28 0 119.829 4.199 0.001 0.000 0.081 H6 N4 #11 H5 28 10 28 0 119.829 4.199 -0.006 -0.005 0.081 O1 C1 #12 N1 7 3 10 0 127.618 0.466 0.002 0.002 0.771 N1 C1 #12 O1 10 3 7 0 127.618 0.466 0.006 0.003 0.353 O1 C1 #12 C2 7 3 3 1 120.190 3.166 0.002 0.016 0.866 C2 C1 #12 O1 3 3 7 1 120.190 3.166 0.051 -0.038 -0.093 N1 C1 #12 C2 10 3 3 1 112.130 1.709 0.006 0.008 0.300 C2 C1 #12 N1 3 3 10 1 112.130 1.709 0.051 0.066 0.300 O2 C2 #13 N2 7 3 10 0 124.446 -2.706 0.000 -0.001 0.771 N2 C2 #13 O2 10 3 7 0 124.446 -2.706 -0.003 0.006 0.353 O2 C2 #13 C1 7 3 3 1 120.222 3.198 0.000 0.002 0.866 C1 C2 #13 O2 3 3 7 1 120.222 3.198 0.051 -0.038 -0.093 N2 C2 #13 C1 10 3 3 1 115.266 4.845 -0.003 -0.009 0.300 C1 C2 #13 N2 3 3 10 1 115.266 4.845 0.051 0.186 0.300 O3 C3 #14 N3 7 3 10 0 128.221 1.069 0.003 0.005 0.771 N3 C3 #14 O3 10 3 7 0 128.221 1.069 0.004 0.004 0.353 O3 C3 #14 C4 7 3 3 1 118.849 1.825 0.003 0.011 0.866 C4 C3 #14 O3 3 3 7 1 118.849 1.825 0.056 -0.024 -0.093 N3 C3 #14 C4 10 3 3 1 112.930 2.509 0.004 0.007 0.300 C4 C3 #14 N3 3 3 10 1 112.930 2.509 0.056 0.106 0.300 O4 C4 #15 N4 7 3 10 0 123.648 -3.504 0.000 -0.003 0.771 N4 C4 #15 O4 10 3 7 0 123.648 -3.504 -0.001 0.002 0.353 O4 C4 #15 C3 7 3 3 1 121.997 4.973 0.000 0.005 0.866 C3 C4 #15 O4 3 3 7 1 121.997 4.973 0.056 -0.065 -0.093 N4 C4 #15 C3 10 3 3 1 114.350 3.929 -0.001 -0.002 0.300 C3 C4 #15 N4 3 3 10 1 114.350 3.929 0.056 0.166 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4474 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 C1 H1 #16 15 10 3 28 -2.733 -0.003 -0.020 S1 N1 H1 C1 #12 15 10 28 3 2.635 -0.003 -0.020 C1 N1 H1 S1 #1 3 10 28 15 -2.574 -0.003 -0.020 C2 N2 H2 H3 #18 3 10 28 28 19.160 -0.153 -0.019 C2 N2 H3 H2 #17 3 10 28 28 -19.083 -0.152 -0.019 H2 N2 H3 C2 #13 28 10 28 3 18.917 -0.149 -0.019 S3 N3 C3 H4 #19 15 10 3 28 4.541 -0.009 -0.020 S3 N3 H4 C3 #14 15 10 28 3 -4.328 -0.008 -0.020 C3 N3 H4 S3 #3 3 10 28 15 4.351 -0.008 -0.020 C4 N4 H5 H6 #21 3 10 28 28 9.279 -0.036 -0.019 C4 N4 H6 H5 #20 3 10 28 28 -9.360 -0.036 -0.019 H5 N4 H6 C4 #15 28 10 28 3 9.336 -0.036 -0.019 O1 C1 N1 C2 #13 7 3 10 3 -2.681 0.020 0.130 O1 C1 C2 N1 #8 7 3 3 10 2.456 0.017 0.130 N1 C1 C2 O1 #4 10 3 3 7 -2.292 0.015 0.130 O2 C2 N2 C1 #12 7 3 10 3 -2.677 0.020 0.130 O2 C2 C1 N2 #9 7 3 3 10 2.555 0.019 0.130 N2 C2 C1 O2 #5 10 3 3 7 -2.441 0.017 0.130 O3 C3 N3 C4 #15 7 3 10 3 0.000 0.000 0.130 O3 C3 C4 N3 #10 7 3 3 10 0.000 0.000 0.130 N3 C3 C4 O3 #6 10 3 3 7 0.000 0.000 0.130 O4 C4 N4 C3 #14 7 3 10 3 -0.753 0.002 0.130 O4 C4 C3 N4 #11 7 3 3 10 0.739 0.002 0.130 N4 C4 C3 O4 #7 10 3 3 7 -0.688 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4839 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 S2 #2 S3 #3 N3 15 15 15 10 0 79.329 -8.610 -1.400 -8.300 1.000 S1 N1 #8 C1 #12 O1 15 10 3 7 0 -0.814 0.001 0.000 6.000 0.000 S1 N1 #8 C1 #12 C2 15 10 3 3 2 -177.920 0.008 0.000 6.000 0.000 S2 S1 #1 N1 #8 C1 15 15 10 3 0 80.680 0.000 0.000 0.000 0.000 S2 S1 #1 N1 #8 H1 15 15 10 28 0 -102.465 0.000 0.000 0.000 0.000 S2 S3 #3 N3 #10 C3 15 15 10 3 0 104.441 0.000 0.000 0.000 0.000 S2 S3 #3 N3 #10 H4 15 15 10 28 0 -70.406 0.000 0.000 0.000 0.000 S3 S2 #2 S1 #1 N1 15 15 15 10 0 -95.870 -8.190 -1.400 -8.300 1.000 S3 N3 #10 C3 #14 O3 15 10 3 7 0 5.257 0.050 0.000 6.000 0.000 S3 N3 #10 C3 #14 C4 15 10 3 3 2 -174.696 0.051 0.000 6.000 0.000 O1 C1 #12 N1 #8 H1 7 3 10 28 0 -177.742 0.007 1.435 4.975 -0.454 O1 C1 #12 C2 #13 O2 7 3 3 7 1 165.719 0.088 -0.260 1.084 0.193 O1 C1 #12 C2 #13 N2 7 3 3 10 1 -17.106 0.052 0.000 0.600 0.000 O2 C2 #13 N2 #9 H2 7 3 10 28 0 164.863 0.296 1.435 4.975 -0.454 O2 C2 #13 N2 #9 H3 7 3 10 28 0 6.888 1.062 1.435 4.975 -0.454 O2 C2 #13 C1 #12 N1 7 3 3 10 1 -16.933 0.051 0.000 0.600 0.000 O3 C3 #14 N3 #10 H4 7 3 10 28 0 -179.924 0.000 1.435 4.975 -0.454 O3 C3 #14 C4 #15 O4 7 3 3 7 1 -165.404 0.091 -0.260 1.084 0.193 O3 C3 #14 C4 #15 N4 7 3 3 10 1 13.784 0.034 0.000 0.600 0.000 O4 C4 #15 N4 #11 H5 7 3 10 28 0 173.369 0.058 1.435 4.975 -0.454 O4 C4 #15 N4 #11 H6 7 3 10 28 0 4.108 1.010 1.435 4.975 -0.454 O4 C4 #15 C3 #14 N3 7 3 3 10 1 14.554 0.038 0.000 0.600 0.000 N1 C1 #12 C2 #13 N2 10 3 3 10 1 160.242 0.069 0.000 0.600 0.000 N3 C3 #14 C4 #15 N4 10 3 3 10 1 -166.257 0.034 0.000 0.600 0.000 C1 C2 #13 N2 #9 H2 3 3 10 28 2 -12.177 0.267 0.000 6.000 0.000 C1 C2 #13 N2 #9 H3 3 3 10 28 2 -170.151 0.176 0.000 6.000 0.000 C2 C1 #12 N1 #8 H1 3 3 10 28 2 5.152 0.048 0.000 6.000 0.000 C3 C4 #15 N4 #11 H5 3 3 10 28 2 -5.805 0.061 0.000 6.000 0.000 C3 C4 #15 N4 #11 H6 3 3 10 28 2 -175.065 0.044 0.000 6.000 0.000 C4 C3 #14 N3 #10 H4 3 3 10 28 2 0.123 0.000 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = -13.2039 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 7.470 10.302 29.717 -19.415 10.372 -13.204 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 S1 #1 3.076 1.432 2.749 -1.317 -0.363 4.040 0.113 O1 #4 S2 #2 3.777 -0.086 0.263 -0.349 0.000 4.040 0.113 O1 #4 S3 #3 3.584 0.007 0.497 -0.491 -0.417 4.040 0.113 O2 #5 S1 #1 4.383 -0.093 0.039 -0.132 -0.342 4.040 0.113 O2 #5 O1 #4 3.475 -0.076 0.081 -0.158 22.952 3.493 0.076 O3 #6 S2 #2 4.289 -0.100 0.052 -0.152 0.000 4.040 0.113 O3 #6 S3 #3 3.080 1.404 2.709 -1.305 -0.363 4.040 0.113 O4 #7 S3 #3 4.419 -0.090 0.035 -0.125 -0.339 4.040 0.113 O4 #7 O1 #4 2.972 0.116 0.552 -0.436 35.707 3.493 0.076 O4 #7 O3 #6 3.482 -0.076 0.079 -0.156 22.907 3.493 0.076 N1 #8 S3 #3 4.063 -0.128 0.177 -0.305 -0.212 4.162 0.130 N1 #8 O2 #5 2.704 1.597 2.692 -1.095 22.580 3.717 0.070 N2 #9 O1 #4 2.766 1.207 2.155 -0.948 40.336 3.717 0.070 N2 #9 O4 #7 2.870 0.728 1.475 -0.748 51.859 3.717 0.070 N2 #9 N1 #8 3.618 -0.052 0.180 -0.232 23.793 3.890 0.072 N3 #10 S1 #1 3.816 -0.072 0.386 -0.458 -0.226 4.162 0.130 N3 #10 O1 #4 2.700 1.626 2.732 -1.106 30.152 3.717 0.070 N3 #10 O4 #7 2.753 1.281 2.258 -0.977 22.186 3.717 0.070 N3 #10 N1 #8 3.887 -0.072 0.073 -0.145 16.183 3.890 0.072 N4 #11 O3 #6 2.720 1.485 2.539 -1.054 40.999 3.717 0.070 N4 #11 N3 #10 3.634 -0.055 0.170 -0.225 23.687 3.890 0.072 C1 #12 S2 #2 3.647 0.087 0.735 -0.647 0.000 4.198 0.129 C1 #12 S3 #3 4.102 -0.127 0.174 -0.301 0.403 4.198 0.129 C1 #12 O4 #7 3.513 -0.048 0.163 -0.210 -33.466 3.776 0.066 C1 #12 N3 #10 3.401 0.062 0.424 -0.362 -26.554 3.938 0.070 C2 #13 S1 #1 4.042 -0.122 0.209 -0.332 0.307 4.198 0.129 C2 #13 S2 #2 4.891 -0.077 0.017 -0.095 0.000 4.198 0.129 C2 #13 O4 #7 3.620 -0.061 0.112 -0.173 -32.489 3.776 0.066 C2 #13 N3 #10 4.482 -0.047 0.013 -0.060 -20.217 3.938 0.070 C3 #14 S1 #1 5.024 -0.067 0.012 -0.079 0.330 4.198 0.129 C3 #14 S2 #2 3.880 -0.085 0.348 -0.433 0.000 4.198 0.129 C3 #14 O1 #4 3.696 -0.065 0.086 -0.151 -31.830 3.776 0.066 C3 #14 C1 #12 4.314 -0.056 0.024 -0.080 30.203 3.984 0.068 C4 #15 S2 #2 4.996 -0.069 0.013 -0.082 0.000 4.198 0.129 C4 #15 S3 #3 4.048 -0.123 0.205 -0.328 0.306 4.198 0.129 C4 #15 O1 #4 3.710 -0.065 0.082 -0.147 -31.715 3.776 0.066 C4 #15 N2 #9 4.025 -0.068 0.053 -0.121 -41.069 3.938 0.070 C4 #15 C1 #12 4.306 -0.057 0.025 -0.081 30.257 3.984 0.068 H1 #16 O2 #5 2.275 -0.014 0.047 -0.061 -30.128 2.443 0.019 H1 #16 C2 #13 2.478 0.501 0.919 -0.418 22.967 3.299 0.033 H2 #17 O1 #4 2.457 -0.019 0.018 -0.037 -27.939 2.443 0.019 H2 #17 O4 #7 1.920 0.151 0.332 -0.181 -35.542 2.443 0.019 H2 #17 C1 #12 2.585 0.274 0.592 -0.319 22.034 3.299 0.033 H2 #17 C4 #15 3.120 -0.028 0.066 -0.094 24.415 3.299 0.033 H3 #18 O2 #5 2.552 -0.018 0.011 -0.029 -20.189 2.443 0.019 H3 #18 C1 #12 3.384 -0.032 0.024 -0.055 16.904 3.299 0.033 H4 #19 O1 #4 1.733 0.583 0.933 -0.350 -39.290 2.443 0.019 H4 #19 O4 #7 2.363 -0.018 0.029 -0.047 -29.025 2.443 0.019 H4 #19 C1 #12 2.599 0.251 0.559 -0.308 29.223 3.299 0.033 H4 #19 C4 #15 2.523 0.391 0.764 -0.372 22.564 3.299 0.033 H5 #20 O3 #6 2.342 -0.018 0.033 -0.050 -29.283 2.443 0.019 H5 #20 C3 #14 2.557 0.322 0.663 -0.341 22.266 3.299 0.033 H6 #21 O4 #7 2.557 -0.018 0.011 -0.028 -20.150 2.443 0.019 H6 #21 C3 #14 3.391 -0.032 0.023 -0.055 16.870 3.299 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,5-DIETHOXY-3A,6A-TETRAMETHYLENE-1,4-DICHLORO-1,4-DIHYDRO- 981051415 New Structure Name/Conformational Index: GEHXEW RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 11 SUBRING 2 has 4 PI electrons SUBRING 3 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL N3 #2 NC=N C4 #3 C=N O1 #4 OC=N N1 #5 N=C C7 #6 CR C8 #7 CR C9 #8 CR C1 #9 CR N2 #10 N=C N4 #11 NC=N CL2 #12 CL O4 #13 OC=N C15 #14 CR C16 #15 CR C10 #16 C=N C11 #17 CR C12 #18 CR C13 #19 CR C14 #20 CR H81 #21 HC H82 #22 HC H91 #23 HC H92 #24 HC H93 #25 HC H111 #26 HC H112 #27 HC H121 #28 HC H122 #29 HC H131 #30 HC H132 #31 HC H141 #32 HC H142 #33 HC H151 #34 HC H152 #35 HC H161 #36 HC H162 #37 HC H163 #38 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 N3 #2 40 C4 #3 3 O1 #4 6 N1 #5 9 C7 #6 1 C8 #7 1 C9 #8 1 C1 #9 1 N2 #10 9 N4 #11 40 CL2 #12 12 O4 #13 6 C15 #14 1 C16 #15 1 C10 #16 3 C11 #17 1 C12 #18 1 C13 #19 1 C14 #20 1 H81 #21 5 H82 #22 5 H91 #23 5 H92 #24 5 H93 #25 5 H111 #26 5 H112 #27 5 H121 #28 5 H122 #29 5 H131 #30 5 H132 #31 5 H141 #32 5 H142 #33 5 H151 #34 5 H152 #35 5 H161 #36 5 H162 #37 5 H163 #38 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 N3 #2 0.000 C4 #3 0.000 O1 #4 0.000 N1 #5 0.000 C7 #6 0.000 C8 #7 0.000 C9 #8 0.000 C1 #9 0.000 N2 #10 0.000 N4 #11 0.000 CL2 #12 0.000 O4 #13 0.000 C15 #14 0.000 C16 #15 0.000 C10 #16 0.000 C11 #17 0.000 C12 #18 0.000 C13 #19 0.000 C14 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H111 #26 0.000 H112 #27 0.000 H121 #28 0.000 H122 #29 0.000 H131 #30 0.000 H132 #31 0.000 H141 #32 0.000 H142 #33 0.000 H151 #34 0.000 H152 #35 0.000 H161 #36 0.000 H162 #37 0.000 H163 #38 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.040 N3 #2 -0.379 C4 #3 0.650 O1 #4 -0.430 N1 #5 -0.696 C7 #6 0.615 C8 #7 0.280 C9 #8 0.000 C1 #9 0.615 N2 #10 -0.696 N4 #11 -0.379 CL2 #12 -0.040 O4 #13 -0.430 C15 #14 0.280 C16 #15 0.000 C10 #16 0.650 C11 #17 0.000 C12 #18 0.000 C13 #19 0.000 C14 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H93 #25 0.000 H111 #26 0.000 H112 #27 0.000 H121 #28 0.000 H122 #29 0.000 H131 #30 0.000 H132 #31 0.000 H141 #32 0.000 H142 #33 0.000 H151 #34 0.000 H152 #35 0.000 H161 #36 0.000 H162 #37 0.000 H163 #38 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -19.02521 Bond Stretching 4.73937 Angle Bending 25.53453 Out-of-Plane Bending -1.20983 Stretch-Bend -2.08662 Bond Torsion Rotatable Bonds -3.77440 Ring Bonds 7.27349 Total Torsion 3.49909 Nonbonded vdW Repulsion 65.52349 vdW Attraction -43.78505 Net vdW 21.73844 Electrostatic -71.24019 RMS gradient = 2.40E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 N3 #2 12 40 0 1.724 1.731 -0.007 0.014 3.737 N3 #2 C4 #3 40 3 0 1.371 1.370 0.001 0.000 6.110 N3 #2 C1 #9 40 1 0 1.454 1.446 0.008 0.025 4.922 C4 #3 O1 #4 3 6 0 1.354 1.355 -0.001 0.001 5.801 C4 #3 N1 #5 3 9 0 1.305 1.290 0.015 0.161 10.077 O1 #4 C8 #7 6 1 0 1.435 1.418 0.017 0.097 5.047 N1 #5 C7 #6 9 1 0 1.506 1.458 0.048 0.721 4.763 C7 #6 C1 #9 1 1 0 1.595 1.508 0.087 1.949 4.258 C7 #6 N4 #11 1 40 0 1.454 1.446 0.008 0.024 4.922 C7 #6 C11 #17 1 1 0 1.538 1.508 0.030 0.255 4.258 C8 #7 C9 #8 1 1 0 1.516 1.508 0.008 0.020 4.258 C8 #7 H81 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #7 H82 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #8 H91 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #8 H92 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #8 H93 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #9 N2 #10 1 9 0 1.506 1.458 0.048 0.719 4.763 C1 #9 C14 #20 1 1 0 1.538 1.508 0.030 0.256 4.258 N2 #10 C10 #16 9 3 0 1.305 1.290 0.015 0.160 10.077 N4 #11 CL2 #12 40 12 0 1.724 1.731 -0.007 0.014 3.737 N4 #11 C10 #16 40 3 0 1.371 1.370 0.001 0.000 6.110 O4 #13 C15 #14 6 1 0 1.435 1.418 0.017 0.098 5.047 O4 #13 C10 #16 6 3 0 1.354 1.355 -0.001 0.001 5.801 C15 #14 C16 #15 1 1 0 1.516 1.508 0.008 0.020 4.258 C15 #14 H151 #34 1 5 0 1.096 1.093 0.003 0.002 4.766 C15 #14 H152 #35 1 5 0 1.096 1.093 0.003 0.002 4.766 C16 #15 H161 #36 1 5 0 1.094 1.093 0.001 0.000 4.766 C16 #15 H162 #37 1 5 0 1.095 1.093 0.002 0.001 4.766 C16 #15 H163 #38 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #17 C12 #18 1 1 0 1.521 1.508 0.013 0.047 4.258 C11 #17 H111 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #17 H112 #27 1 5 0 1.099 1.093 0.006 0.012 4.766 C12 #18 C13 #19 1 1 0 1.520 1.508 0.012 0.046 4.258 C12 #18 H121 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #18 H122 #29 1 5 0 1.096 1.093 0.003 0.004 4.766 C13 #19 C14 #20 1 1 0 1.521 1.508 0.013 0.047 4.258 C13 #19 H131 #30 1 5 0 1.096 1.093 0.003 0.004 4.766 C13 #19 H132 #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C14 #20 H141 #32 1 5 0 1.099 1.093 0.006 0.012 4.766 C14 #20 H142 #33 1 5 0 1.097 1.093 0.004 0.005 4.766 TOTAL BOND STRAIN ENERGY = 4.7394 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 N3 #2 C4 12 40 3 0 118.388 112.718 5.670 0.776 1.146 CL1 N3 #2 C1 12 40 1 0 115.647 109.320 6.327 1.008 1.202 C4 N3 #2 C1 3 40 1 0 106.684 118.319 -11.635 3.231 1.007 N3 C4 #3 O1 40 3 6 0 117.015 113.565 3.450 0.349 1.371 N3 C4 #3 N1 40 3 9 0 119.734 128.078 -8.344 1.363 0.844 O1 C4 #3 N1 6 3 9 0 123.247 119.478 3.769 0.387 1.275 C4 O1 #4 C8 3 6 1 0 116.291 108.055 8.236 1.294 0.923 C4 N1 #5 C7 3 9 1 0 102.826 106.409 -3.583 0.253 0.878 N1 C7 #6 C1 9 1 1 0 105.537 108.194 -2.657 0.179 1.136 N1 C7 #6 N4 9 1 40 0 116.909 116.728 0.181 0.001 1.084 N1 C7 #6 C11 9 1 1 0 106.924 108.194 -1.270 0.041 1.136 C1 C7 #6 N4 1 1 40 0 99.906 108.678 -8.772 2.023 1.130 C1 C7 #6 C11 1 1 1 0 116.020 109.608 6.412 0.733 0.851 N4 C7 #6 C11 40 1 1 0 111.659 108.678 2.981 0.216 1.130 O1 C8 #7 C9 6 1 1 0 108.085 108.133 -0.048 0.000 0.992 O1 C8 #7 H81 6 1 5 0 109.783 108.577 1.206 0.025 0.781 O1 C8 #7 H82 6 1 5 0 109.673 108.577 1.096 0.020 0.781 C9 C8 #7 H81 1 1 5 0 109.686 110.549 -0.863 0.010 0.636 C9 C8 #7 H82 1 1 5 0 109.691 110.549 -0.858 0.010 0.636 H81 C8 #7 H82 5 1 5 0 109.895 108.836 1.059 0.013 0.516 C8 C9 #8 H91 1 1 5 0 110.601 110.549 0.052 0.000 0.636 C8 C9 #8 H92 1 1 5 0 110.616 110.549 0.067 0.000 0.636 C8 C9 #8 H93 1 1 5 0 110.909 110.549 0.360 0.002 0.636 H91 C9 #8 H92 5 1 5 0 106.896 108.836 -1.940 0.043 0.516 H91 C9 #8 H93 5 1 5 0 108.854 108.836 0.018 0.000 0.516 H92 C9 #8 H93 5 1 5 0 108.855 108.836 0.019 0.000 0.516 N3 C1 #9 C7 40 1 1 0 99.907 108.678 -8.771 2.023 1.130 N3 C1 #9 N2 40 1 9 0 116.909 116.728 0.181 0.001 1.084 N3 C1 #9 C14 40 1 1 0 111.656 108.678 2.978 0.215 1.130 C7 C1 #9 N2 1 1 9 0 105.538 108.194 -2.656 0.179 1.136 C7 C1 #9 C14 1 1 1 0 116.022 109.608 6.414 0.733 0.851 N2 C1 #9 C14 9 1 1 0 106.924 108.194 -1.270 0.041 1.136 C1 N2 #10 C10 1 9 3 0 102.825 106.409 -3.584 0.253 0.878 C7 N4 #11 CL2 1 40 12 0 115.652 109.320 6.332 1.010 1.202 C7 N4 #11 C10 1 40 3 0 106.688 118.319 -11.631 3.229 1.007 CL2 N4 #11 C10 12 40 3 0 118.383 112.718 5.665 0.774 1.146 C15 O4 #13 C10 1 6 3 0 116.287 108.055 8.232 1.292 0.923 O4 C15 #14 C16 6 1 1 0 108.081 108.133 -0.052 0.000 0.992 O4 C15 #14 H151 6 1 5 0 109.671 108.577 1.094 0.020 0.781 O4 C15 #14 H152 6 1 5 0 109.780 108.577 1.203 0.025 0.781 C16 C15 #14 H151 1 1 5 0 109.695 110.549 -0.854 0.010 0.636 C16 C15 #14 H152 1 1 5 0 109.685 110.549 -0.864 0.010 0.636 H151 C15 #14 H152 5 1 5 0 109.901 108.836 1.065 0.013 0.516 C15 C16 #15 H161 1 1 5 0 110.911 110.549 0.362 0.002 0.636 C15 C16 #15 H162 1 1 5 0 110.614 110.549 0.065 0.000 0.636 C15 C16 #15 H163 1 1 5 0 110.601 110.549 0.052 0.000 0.636 H161 C16 #15 H162 5 1 5 0 108.854 108.836 0.018 0.000 0.516 H161 C16 #15 H163 5 1 5 0 108.855 108.836 0.019 0.000 0.516 H162 C16 #15 H163 5 1 5 0 106.895 108.836 -1.941 0.043 0.516 N2 C10 #16 N4 9 3 40 0 119.730 128.078 -8.348 1.364 0.844 N2 C10 #16 O4 9 3 6 0 123.250 119.478 3.772 0.387 1.275 N4 C10 #16 O4 40 3 6 0 117.016 113.565 3.451 0.349 1.371 C7 C11 #17 C12 1 1 1 0 114.242 109.608 4.634 0.388 0.851 C7 C11 #17 H111 1 1 5 0 110.604 110.549 0.055 0.000 0.636 C7 C11 #17 H112 1 1 5 0 109.470 110.549 -1.079 0.016 0.636 C12 C11 #17 H111 1 1 5 0 109.290 110.549 -1.259 0.022 0.636 C12 C11 #17 H112 1 1 5 0 107.402 110.549 -3.147 0.141 0.636 H111 C11 #17 H112 5 1 5 0 105.414 108.836 -3.422 0.136 0.516 C11 C12 #18 C13 1 1 1 0 110.358 109.608 0.750 0.010 0.851 C11 C12 #18 H121 1 1 5 0 109.296 110.549 -1.253 0.022 0.636 C11 C12 #18 H122 1 1 5 0 110.251 110.549 -0.298 0.001 0.636 C13 C12 #18 H121 1 1 5 0 109.488 110.549 -1.061 0.016 0.636 C13 C12 #18 H122 1 1 5 0 110.402 110.549 -0.147 0.000 0.636 H121 C12 #18 H122 5 1 5 0 106.976 108.836 -1.860 0.040 0.516 C12 C13 #19 C14 1 1 1 0 110.360 109.608 0.752 0.011 0.851 C12 C13 #19 H131 1 1 5 0 110.403 110.549 -0.146 0.000 0.636 C12 C13 #19 H132 1 1 5 0 109.493 110.549 -1.056 0.016 0.636 C14 C13 #19 H131 1 1 5 0 110.247 110.549 -0.302 0.001 0.636 C14 C13 #19 H132 1 1 5 0 109.292 110.549 -1.257 0.022 0.636 H131 C13 #19 H132 5 1 5 0 106.976 108.836 -1.860 0.040 0.516 C1 C14 #20 C13 1 1 1 0 114.238 109.608 4.630 0.387 0.851 C1 C14 #20 H141 1 1 5 0 109.469 110.549 -1.080 0.016 0.636 C1 C14 #20 H142 1 1 5 0 110.607 110.549 0.058 0.000 0.636 C13 C14 #20 H141 1 1 5 0 107.396 110.549 -3.153 0.142 0.636 C13 C14 #20 H142 1 1 5 0 109.290 110.549 -1.259 0.022 0.636 H141 C14 #20 H142 5 1 5 0 105.422 108.836 -3.414 0.135 0.516 TOTAL ANGLE STRAIN ENERGY = 25.5345 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 N3 #2 C4 12 40 3 0 118.388 5.670 -0.007 -0.051 0.500 C4 N3 #2 CL1 3 40 12 0 118.388 5.670 0.001 0.003 0.300 CL1 N3 #2 C1 12 40 1 0 115.647 6.327 -0.007 -0.057 0.500 C1 N3 #2 CL1 1 40 12 0 115.647 6.327 0.008 0.040 0.300 C4 N3 #2 C1 3 40 1 0 106.684 -11.635 0.001 -0.006 0.300 C1 N3 #2 C4 1 40 3 0 106.684 -11.635 0.008 -0.074 0.300 N3 C4 #3 O1 40 3 6 0 117.015 3.450 0.001 0.002 0.300 O1 C4 #3 N3 6 3 40 0 117.015 3.450 -0.001 -0.004 0.300 N3 C4 #3 N1 40 3 9 0 119.734 -8.344 0.001 -0.004 0.260 N1 C4 #3 N3 9 3 40 0 119.734 -8.344 0.015 -0.215 0.680 O1 C4 #3 N1 6 3 9 0 123.247 3.769 -0.001 -0.004 0.300 N1 C4 #3 O1 9 3 6 0 123.247 3.769 0.015 0.043 0.300 C4 O1 #4 C8 3 6 1 0 116.291 8.236 -0.001 -0.008 0.252 C8 O1 #4 C4 1 6 3 0 116.291 8.236 0.017 -0.053 -0.153 C4 N1 #5 C7 3 9 1 0 102.826 -3.583 0.015 -0.079 0.580 C7 N1 #5 C4 1 9 3 0 102.826 -3.583 0.048 -0.141 0.326 N1 C7 #6 C1 9 1 1 0 105.537 -2.657 0.048 -0.096 0.300 C1 C7 #6 N1 1 1 9 0 105.537 -2.657 0.087 -0.174 0.300 N1 C7 #6 N4 9 1 40 0 116.909 0.181 0.048 0.007 0.300 N4 C7 #6 N1 40 1 9 0 116.909 0.181 0.008 0.001 0.300 N1 C7 #6 C11 9 1 1 0 106.924 -1.270 0.048 -0.046 0.300 C11 C7 #6 N1 1 1 9 0 106.924 -1.270 0.030 -0.028 0.300 C1 C7 #6 N4 1 1 40 0 99.906 -8.772 0.087 -0.574 0.300 N4 C7 #6 C1 40 1 1 0 99.906 -8.772 0.008 -0.055 0.300 C1 C7 #6 C11 1 1 1 0 116.020 6.412 0.087 0.288 0.206 C11 C7 #6 C1 1 1 1 0 116.020 6.412 0.030 0.099 0.206 N4 C7 #6 C11 40 1 1 0 111.659 2.981 0.008 0.019 0.300 C11 C7 #6 N4 1 1 40 0 111.659 2.981 0.030 0.067 0.300 O1 C8 #7 C9 6 1 1 0 108.085 -0.048 0.017 -0.001 0.417 C9 C8 #7 O1 1 1 6 0 108.085 -0.048 0.008 0.000 0.173 O1 C8 #7 H81 6 1 5 0 109.783 1.206 0.017 0.022 0.436 H81 C8 #7 O1 5 1 6 0 109.783 1.206 0.003 0.000 0.013 O1 C8 #7 H82 6 1 5 0 109.673 1.096 0.017 0.020 0.436 H82 C8 #7 O1 5 1 6 0 109.673 1.096 0.003 0.000 0.013 C9 C8 #7 H81 1 1 5 0 109.686 -0.863 0.008 -0.004 0.227 H81 C8 #7 C9 5 1 1 0 109.686 -0.863 0.003 0.000 0.070 C9 C8 #7 H82 1 1 5 0 109.691 -0.858 0.008 -0.004 0.227 H82 C8 #7 C9 5 1 1 0 109.691 -0.858 0.003 0.000 0.070 H81 C8 #7 H82 5 1 5 0 109.895 1.059 0.003 0.001 0.115 H82 C8 #7 H81 5 1 5 0 109.895 1.059 0.003 0.001 0.115 C8 C9 #8 H91 1 1 5 0 110.601 0.052 0.008 0.000 0.227 H91 C9 #8 C8 5 1 1 0 110.601 0.052 0.002 0.000 0.070 C8 C9 #8 H92 1 1 5 0 110.616 0.067 0.008 0.000 0.227 H92 C9 #8 C8 5 1 1 0 110.616 0.067 0.002 0.000 0.070 C8 C9 #8 H93 1 1 5 0 110.909 0.360 0.008 0.002 0.227 H93 C9 #8 C8 5 1 1 0 110.909 0.360 0.001 0.000 0.070 H91 C9 #8 H92 5 1 5 0 106.896 -1.940 0.002 -0.001 0.115 H92 C9 #8 H91 5 1 5 0 106.896 -1.940 0.002 -0.001 0.115 H91 C9 #8 H93 5 1 5 0 108.854 0.018 0.002 0.000 0.115 H93 C9 #8 H91 5 1 5 0 108.854 0.018 0.001 0.000 0.115 H92 C9 #8 H93 5 1 5 0 108.855 0.019 0.002 0.000 0.115 H93 C9 #8 H92 5 1 5 0 108.855 0.019 0.001 0.000 0.115 N3 C1 #9 C7 40 1 1 0 99.907 -8.771 0.008 -0.056 0.300 C7 C1 #9 N3 1 1 40 0 99.907 -8.771 0.087 -0.574 0.300 N3 C1 #9 N2 40 1 9 0 116.909 0.181 0.008 0.001 0.300 N2 C1 #9 N3 9 1 40 0 116.909 0.181 0.048 0.007 0.300 N3 C1 #9 C14 40 1 1 0 111.656 2.978 0.008 0.019 0.300 C14 C1 #9 N3 1 1 40 0 111.656 2.978 0.030 0.067 0.300 C7 C1 #9 N2 1 1 9 0 105.538 -2.656 0.087 -0.174 0.300 N2 C1 #9 C7 9 1 1 0 105.538 -2.656 0.048 -0.096 0.300 C7 C1 #9 C14 1 1 1 0 116.022 6.414 0.087 0.288 0.206 C14 C1 #9 C7 1 1 1 0 116.022 6.414 0.030 0.099 0.206 N2 C1 #9 C14 9 1 1 0 106.924 -1.270 0.048 -0.046 0.300 C14 C1 #9 N2 1 1 9 0 106.924 -1.270 0.030 -0.028 0.300 C1 N2 #10 C10 1 9 3 0 102.825 -3.584 0.048 -0.141 0.326 C10 N2 #10 C1 3 9 1 0 102.825 -3.584 0.015 -0.079 0.580 C7 N4 #11 CL2 1 40 12 0 115.652 6.332 0.008 0.040 0.300 CL2 N4 #11 C7 12 40 1 0 115.652 6.332 -0.007 -0.056 0.500 C7 N4 #11 C10 1 40 3 0 106.688 -11.631 0.008 -0.073 0.300 C10 N4 #11 C7 3 40 1 0 106.688 -11.631 0.001 -0.006 0.300 CL2 N4 #11 C10 12 40 3 0 118.383 5.665 -0.007 -0.051 0.500 C10 N4 #11 CL2 3 40 12 0 118.383 5.665 0.001 0.003 0.300 C15 O4 #13 C10 1 6 3 0 116.287 8.232 0.017 -0.053 -0.153 C10 O4 #13 C15 3 6 1 0 116.287 8.232 -0.001 -0.007 0.252 O4 C15 #14 C16 6 1 1 0 108.081 -0.052 0.017 -0.001 0.417 C16 C15 #14 O4 1 1 6 0 108.081 -0.052 0.008 0.000 0.173 O4 C15 #14 H151 6 1 5 0 109.671 1.094 0.017 0.020 0.436 H151 C15 #14 O4 5 1 6 0 109.671 1.094 0.003 0.000 0.013 O4 C15 #14 H152 6 1 5 0 109.780 1.203 0.017 0.022 0.436 H152 C15 #14 O4 5 1 6 0 109.780 1.203 0.003 0.000 0.013 C16 C15 #14 H151 1 1 5 0 109.695 -0.854 0.008 -0.004 0.227 H151 C15 #14 C16 5 1 1 0 109.695 -0.854 0.003 0.000 0.070 C16 C15 #14 H152 1 1 5 0 109.685 -0.864 0.008 -0.004 0.227 H152 C15 #14 C16 5 1 1 0 109.685 -0.864 0.003 0.000 0.070 H151 C15 #14 H152 5 1 5 0 109.901 1.065 0.003 0.001 0.115 H152 C15 #14 H151 5 1 5 0 109.901 1.065 0.003 0.001 0.115 C15 C16 #15 H161 1 1 5 0 110.911 0.362 0.008 0.002 0.227 H161 C16 #15 C15 5 1 1 0 110.911 0.362 0.001 0.000 0.070 C15 C16 #15 H162 1 1 5 0 110.614 0.065 0.008 0.000 0.227 H162 C16 #15 C15 5 1 1 0 110.614 0.065 0.002 0.000 0.070 C15 C16 #15 H163 1 1 5 0 110.601 0.052 0.008 0.000 0.227 H163 C16 #15 C15 5 1 1 0 110.601 0.052 0.002 0.000 0.070 H161 C16 #15 H162 5 1 5 0 108.854 0.018 0.001 0.000 0.115 H162 C16 #15 H161 5 1 5 0 108.854 0.018 0.002 0.000 0.115 H161 C16 #15 H163 5 1 5 0 108.855 0.019 0.001 0.000 0.115 H163 C16 #15 H161 5 1 5 0 108.855 0.019 0.002 0.000 0.115 H162 C16 #15 H163 5 1 5 0 106.895 -1.941 0.002 -0.001 0.115 H163 C16 #15 H162 5 1 5 0 106.895 -1.941 0.002 -0.001 0.115 N2 C10 #16 N4 9 3 40 0 119.730 -8.348 0.015 -0.215 0.680 N4 C10 #16 N2 40 3 9 0 119.730 -8.348 0.001 -0.004 0.260 N2 C10 #16 O4 9 3 6 0 123.250 3.772 0.015 0.043 0.300 O4 C10 #16 N2 6 3 9 0 123.250 3.772 -0.001 -0.004 0.300 N4 C10 #16 O4 40 3 6 0 117.016 3.451 0.001 0.002 0.300 O4 C10 #16 N4 6 3 40 0 117.016 3.451 -0.001 -0.004 0.300 C7 C11 #17 C12 1 1 1 0 114.242 4.634 0.030 0.071 0.206 C12 C11 #17 C7 1 1 1 0 114.242 4.634 0.013 0.030 0.206 C7 C11 #17 H111 1 1 5 0 110.604 0.055 0.030 0.001 0.227 H111 C11 #17 C7 5 1 1 0 110.604 0.055 0.004 0.000 0.070 C7 C11 #17 H112 1 1 5 0 109.470 -1.079 0.030 -0.018 0.227 H112 C11 #17 C7 5 1 1 0 109.470 -1.079 0.006 -0.001 0.070 C12 C11 #17 H111 1 1 5 0 109.290 -1.259 0.013 -0.009 0.227 H111 C11 #17 C12 5 1 1 0 109.290 -1.259 0.004 -0.001 0.070 C12 C11 #17 H112 1 1 5 0 107.402 -3.147 0.013 -0.022 0.227 H112 C11 #17 C12 5 1 1 0 107.402 -3.147 0.006 -0.003 0.070 H111 C11 #17 H112 5 1 5 0 105.414 -3.422 0.004 -0.004 0.115 H112 C11 #17 H111 5 1 5 0 105.414 -3.422 0.006 -0.006 0.115 C11 C12 #18 C13 1 1 1 0 110.358 0.750 0.013 0.005 0.206 C13 C12 #18 C11 1 1 1 0 110.358 0.750 0.012 0.005 0.206 C11 C12 #18 H121 1 1 5 0 109.296 -1.253 0.013 -0.009 0.227 H121 C12 #18 C11 5 1 1 0 109.296 -1.253 0.003 -0.001 0.070 C11 C12 #18 H122 1 1 5 0 110.251 -0.298 0.013 -0.002 0.227 H122 C12 #18 C11 5 1 1 0 110.251 -0.298 0.003 0.000 0.070 C13 C12 #18 H121 1 1 5 0 109.488 -1.061 0.012 -0.008 0.227 H121 C12 #18 C13 5 1 1 0 109.488 -1.061 0.003 -0.001 0.070 C13 C12 #18 H122 1 1 5 0 110.402 -0.147 0.012 -0.001 0.227 H122 C12 #18 C13 5 1 1 0 110.402 -0.147 0.003 0.000 0.070 H121 C12 #18 H122 5 1 5 0 106.976 -1.860 0.003 -0.002 0.115 H122 C12 #18 H121 5 1 5 0 106.976 -1.860 0.003 -0.002 0.115 C12 C13 #19 C14 1 1 1 0 110.360 0.752 0.012 0.005 0.206 C14 C13 #19 C12 1 1 1 0 110.360 0.752 0.013 0.005 0.206 C12 C13 #19 H131 1 1 5 0 110.403 -0.146 0.012 -0.001 0.227 H131 C13 #19 C12 5 1 1 0 110.403 -0.146 0.003 0.000 0.070 C12 C13 #19 H132 1 1 5 0 109.493 -1.056 0.012 -0.007 0.227 H132 C13 #19 C12 5 1 1 0 109.493 -1.056 0.003 -0.001 0.070 C14 C13 #19 H131 1 1 5 0 110.247 -0.302 0.013 -0.002 0.227 H131 C13 #19 C14 5 1 1 0 110.247 -0.302 0.003 0.000 0.070 C14 C13 #19 H132 1 1 5 0 109.292 -1.257 0.013 -0.009 0.227 H132 C13 #19 C14 5 1 1 0 109.292 -1.257 0.003 -0.001 0.070 H131 C13 #19 H132 5 1 5 0 106.976 -1.860 0.003 -0.002 0.115 H132 C13 #19 H131 5 1 5 0 106.976 -1.860 0.003 -0.002 0.115 C1 C14 #20 C13 1 1 1 0 114.238 4.630 0.030 0.071 0.206 C13 C14 #20 C1 1 1 1 0 114.238 4.630 0.013 0.030 0.206 C1 C14 #20 H141 1 1 5 0 109.469 -1.080 0.030 -0.018 0.227 H141 C14 #20 C1 5 1 1 0 109.469 -1.080 0.006 -0.001 0.070 C1 C14 #20 H142 1 1 5 0 110.607 0.058 0.030 0.001 0.227 H142 C14 #20 C1 5 1 1 0 110.607 0.058 0.004 0.000 0.070 C13 C14 #20 H141 1 1 5 0 107.396 -3.153 0.013 -0.023 0.227 H141 C14 #20 C13 5 1 1 0 107.396 -3.153 0.006 -0.003 0.070 C13 C14 #20 H142 1 1 5 0 109.290 -1.259 0.013 -0.009 0.227 H142 C14 #20 C13 5 1 1 0 109.290 -1.259 0.004 -0.001 0.070 H141 C14 #20 H142 5 1 5 0 105.422 -3.414 0.006 -0.006 0.115 H142 C14 #20 H141 5 1 5 0 105.422 -3.414 0.004 -0.004 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.0866 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- CL1 N3 C4 C1 #9 12 40 3 1 -44.930 -0.221 -0.005 CL1 N3 C1 C4 #3 12 40 1 3 43.568 -0.208 -0.005 C4 N3 C1 CL1 #1 3 40 1 12 -40.438 -0.179 -0.005 N3 C4 O1 N1 #5 40 3 6 9 0.633 0.001 0.130 N3 C4 N1 O1 #4 40 3 9 6 -0.650 0.001 0.130 O1 C4 N1 N3 #2 6 3 9 40 0.674 0.001 0.130 C7 N4 CL2 C10 #16 1 40 12 3 -43.567 -0.208 -0.005 C7 N4 C10 CL2 #12 1 40 3 12 40.436 -0.179 -0.005 CL2 N4 C10 C7 #6 12 40 3 1 -44.924 -0.221 -0.005 N2 C10 N4 O4 #13 9 3 40 6 0.645 0.001 0.130 N2 C10 O4 N4 #11 9 3 6 40 -0.670 0.001 0.130 N4 C10 O4 N2 #10 40 3 6 9 0.629 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.2098 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 N3 #2 C4 #3 O1 12 40 3 6 0 -33.829 1.209 0.000 3.900 0.000 CL1 N3 #2 C4 #3 N1 12 40 3 9 0 146.901 1.163 0.000 3.900 0.000 CL1 N3 #2 C1 #9 C7 12 40 1 1 0 -154.962 0.093 0.000 0.000 0.250 CL1 N3 #2 C1 #9 N2 12 40 1 9 0 -41.784 0.053 0.000 0.000 0.250 CL1 N3 #2 C1 #9 C14 12 40 1 1 0 81.771 0.073 0.000 0.000 0.250 N3 C4 #3 O1 #4 C8 40 3 6 1 0 178.200 0.005 0.000 5.500 0.000 N3 C4 #3 N1 #5 C7 40 3 9 1 5 1.097 0.004 0.000 12.000 0.000 N3 C1 #9 C7 #6 N1 40 1 1 9 5 21.916 1.139 0.200 -0.800 1.500 N3 C1 #9 C7 #6 N4 40 1 1 40 0 143.612 0.199 0.000 0.000 0.300 N3 C1 #9 C7 #6 C11 40 1 1 1 0 -96.244 0.198 0.000 0.000 0.300 N3 C1 #9 N2 #10 C10 40 1 9 3 0 -124.624 0.000 0.000 0.000 0.000 N3 C1 #9 C14 #20 C13 40 1 1 1 0 79.350 0.071 0.000 0.000 0.300 N3 C1 #9 C14 #20 H141 40 1 1 5 0 -160.191 0.074 0.000 0.000 0.300 N3 C1 #9 C14 #20 H142 40 1 1 5 0 -44.453 0.047 0.000 0.000 0.300 C4 N3 #2 C1 #9 C7 3 40 1 1 5 -20.976 0.216 0.000 0.000 0.297 C4 N3 #2 C1 #9 N2 3 40 1 9 0 92.201 0.139 0.000 0.000 0.250 C4 N3 #2 C1 #9 C14 3 40 1 1 0 -144.243 0.162 0.000 0.000 0.250 C4 O1 #4 C8 #7 C9 3 6 1 1 0 -178.553 0.000 -0.547 0.000 0.320 C4 O1 #4 C8 #7 H81 3 6 1 5 0 -58.945 0.433 0.572 0.000 -0.304 C4 O1 #4 C8 #7 H82 3 6 1 5 0 61.897 0.420 0.572 0.000 -0.304 C4 N1 #5 C7 #6 C1 3 9 1 1 5 -14.664 0.000 0.000 0.000 0.000 C4 N1 #5 C7 #6 N4 3 9 1 40 0 -124.623 0.000 0.000 0.000 0.000 C4 N1 #5 C7 #6 C11 3 9 1 1 0 109.428 0.000 0.000 0.000 0.000 O1 C4 #3 N3 #2 C1 6 3 40 1 0 -166.328 0.218 0.000 3.900 0.000 O1 C4 #3 N1 #5 C7 6 3 9 1 0 -178.126 0.017 0.000 16.000 0.000 O1 C8 #7 C9 #8 H91 6 1 1 5 0 59.150 0.296 -0.654 1.072 0.279 O1 C8 #7 C9 #8 H92 6 1 1 5 0 -59.089 0.294 -0.654 1.072 0.279 O1 C8 #7 C9 #8 H93 6 1 1 5 0 -179.975 0.000 -0.654 1.072 0.279 N1 C4 #3 N3 #2 C1 9 3 40 1 5 14.401 0.223 0.000 3.600 0.000 N1 C4 #3 O1 #4 C8 9 3 6 1 0 -2.557 0.011 0.000 5.500 0.000 N1 C7 #6 C1 #9 N2 9 1 1 9 0 -99.779 0.223 0.000 0.000 0.300 N1 C7 #6 C1 #9 C14 9 1 1 1 0 142.059 0.211 0.000 0.000 0.300 N1 C7 #6 N4 #11 CL2 9 1 40 12 0 -41.785 0.053 0.000 0.000 0.250 N1 C7 #6 N4 #11 C10 9 1 40 3 0 92.201 0.139 0.000 0.000 0.250 N1 C7 #6 C11 #17 C12 9 1 1 1 0 -151.616 0.137 0.000 0.000 0.300 N1 C7 #6 C11 #17 H111 9 1 1 5 0 84.580 0.108 0.000 0.000 0.300 N1 C7 #6 C11 #17 H112 9 1 1 5 0 -31.147 0.141 0.000 0.000 0.300 C7 C1 #9 N2 #10 C10 1 1 9 3 5 -14.665 0.000 0.000 0.000 0.000 C7 C1 #9 C14 #20 C13 1 1 1 1 0 -34.218 0.439 0.103 0.681 0.332 C7 C1 #9 C14 #20 H141 1 1 1 5 0 86.240 -0.181 0.639 -0.630 0.264 C7 C1 #9 C14 #20 H142 1 1 1 5 0 -158.021 0.013 0.639 -0.630 0.264 C7 N4 #11 C10 #16 N2 1 40 3 9 5 14.400 0.223 0.000 3.600 0.000 C7 N4 #11 C10 #16 O4 1 40 3 6 0 -166.325 0.218 0.000 3.900 0.000 C7 C11 #17 C12 #18 C13 1 1 1 1 0 54.778 0.542 0.103 0.681 0.332 C7 C11 #17 C12 #18 H121 1 1 1 5 0 175.238 0.001 0.639 -0.630 0.264 C7 C11 #17 C12 #18 H122 1 1 1 5 0 -67.446 -0.085 0.639 -0.630 0.264 C1 C7 #6 N4 #11 CL2 1 1 40 12 0 -154.961 0.093 0.000 0.000 0.250 C1 C7 #6 N4 #11 C10 1 1 40 3 5 -20.975 0.216 0.000 0.000 0.297 C1 C7 #6 C11 #17 C12 1 1 1 1 0 -34.222 0.439 0.103 0.681 0.332 C1 C7 #6 C11 #17 H111 1 1 1 5 0 -158.026 0.013 0.639 -0.630 0.264 C1 C7 #6 C11 #17 H112 1 1 1 5 0 86.247 -0.181 0.639 -0.630 0.264 C1 N2 #10 C10 #16 N4 1 9 3 40 5 1.099 0.004 0.000 12.000 0.000 C1 N2 #10 C10 #16 O4 1 9 3 6 0 -178.129 0.017 0.000 16.000 0.000 C1 C14 #20 C13 #19 C12 1 1 1 1 0 54.774 0.542 0.103 0.681 0.332 C1 C14 #20 C13 #19 H131 1 1 1 5 0 -67.449 -0.085 0.639 -0.630 0.264 C1 C14 #20 C13 #19 H132 1 1 1 5 0 175.239 0.001 0.639 -0.630 0.264 N2 C1 #9 C7 #6 N4 9 1 1 40 5 21.916 1.139 0.200 -0.800 1.500 N2 C1 #9 C7 #6 C11 9 1 1 1 0 142.060 0.211 0.000 0.000 0.300 N2 C1 #9 C14 #20 C13 9 1 1 1 0 -151.615 0.137 0.000 0.000 0.300 N2 C1 #9 C14 #20 H141 9 1 1 5 0 -31.156 0.141 0.000 0.000 0.300 N2 C1 #9 C14 #20 H142 9 1 1 5 0 84.582 0.108 0.000 0.000 0.300 N2 C10 #16 N4 #11 CL2 9 3 40 12 0 146.905 1.163 0.000 3.900 0.000 N2 C10 #16 O4 #13 C15 9 3 6 1 0 -2.551 0.011 0.000 5.500 0.000 N4 C7 #6 C1 #9 C14 40 1 1 1 0 -96.246 0.198 0.000 0.000 0.300 N4 C7 #6 C11 #17 C12 40 1 1 1 0 79.346 0.071 0.000 0.000 0.300 N4 C7 #6 C11 #17 H111 40 1 1 5 0 -44.458 0.047 0.000 0.000 0.300 N4 C7 #6 C11 #17 H112 40 1 1 5 0 -160.185 0.074 0.000 0.000 0.300 N4 C10 #16 O4 #13 C15 40 3 6 1 0 178.201 0.005 0.000 5.500 0.000 CL2 N4 #11 C7 #6 C11 12 40 1 1 0 81.774 0.073 0.000 0.000 0.250 CL2 N4 #11 C10 #16 O4 12 40 3 6 0 -33.819 1.208 0.000 3.900 0.000 O4 C15 #14 C16 #15 H161 6 1 1 5 0 -179.976 0.000 -0.654 1.072 0.279 O4 C15 #14 C16 #15 H162 6 1 1 5 0 -59.090 0.294 -0.654 1.072 0.279 O4 C15 #14 C16 #15 H163 6 1 1 5 0 59.145 0.295 -0.654 1.072 0.279 C16 C15 #14 O4 #13 C10 1 1 6 3 0 -178.557 0.000 -0.547 0.000 0.320 C10 N2 #10 C1 #9 C14 3 9 1 1 0 109.431 0.000 0.000 0.000 0.000 C10 N4 #11 C7 #6 C11 3 40 1 1 0 -144.240 0.162 0.000 0.000 0.250 C10 O4 #13 C15 #14 H151 3 6 1 5 0 61.892 0.420 0.572 0.000 -0.304 C10 O4 #13 C15 #14 H152 3 6 1 5 0 -58.953 0.433 0.572 0.000 -0.304 C11 C7 #6 C1 #9 C14 1 1 1 1 0 23.898 0.428 0.103 0.681 0.332 C11 C12 #18 C13 #19 C14 1 1 1 1 0 -64.995 0.638 0.103 0.681 0.332 C11 C12 #18 C13 #19 H131 1 1 1 5 0 57.137 0.050 0.639 -0.630 0.264 C11 C12 #18 C13 #19 H132 1 1 1 5 0 174.661 0.001 0.639 -0.630 0.264 C12 C13 #19 C14 #20 H141 1 1 1 5 0 -66.833 -0.079 0.639 -0.630 0.264 C12 C13 #19 C14 #20 H142 1 1 1 5 0 179.282 0.000 0.639 -0.630 0.264 C13 C12 #18 C11 #17 H111 1 1 1 5 0 179.285 0.000 0.639 -0.630 0.264 C13 C12 #18 C11 #17 H112 1 1 1 5 0 -66.836 -0.079 0.639 -0.630 0.264 C14 C13 #19 C12 #18 H121 1 1 1 5 0 174.660 0.001 0.639 -0.630 0.264 C14 C13 #19 C12 #18 H122 1 1 1 5 0 57.140 0.050 0.639 -0.630 0.264 H81 C8 #7 C9 #8 H91 5 1 1 5 0 -60.520 -0.838 0.284 -1.386 0.314 H81 C8 #7 C9 #8 H92 5 1 1 5 0 -178.758 0.000 0.284 -1.386 0.314 H81 C8 #7 C9 #8 H93 5 1 1 5 0 60.355 -0.835 0.284 -1.386 0.314 H82 C8 #7 C9 #8 H91 5 1 1 5 0 178.689 0.000 0.284 -1.386 0.314 H82 C8 #7 C9 #8 H92 5 1 1 5 0 60.450 -0.837 0.284 -1.386 0.314 H82 C8 #7 C9 #8 H93 5 1 1 5 0 -60.436 -0.836 0.284 -1.386 0.314 H111 C11 #17 C12 #18 H121 5 1 1 5 0 -60.256 -0.832 0.284 -1.386 0.314 H111 C11 #17 C12 #18 H122 5 1 1 5 0 57.061 -0.755 0.284 -1.386 0.314 H112 C11 #17 C12 #18 H121 5 1 1 5 0 53.623 -0.664 0.284 -1.386 0.314 H112 C11 #17 C12 #18 H122 5 1 1 5 0 170.939 -0.015 0.284 -1.386 0.314 H121 C12 #18 C13 #19 H131 5 1 1 5 0 -63.208 -0.896 0.284 -1.386 0.314 H121 C12 #18 C13 #19 H132 5 1 1 5 0 54.316 -0.683 0.284 -1.386 0.314 H122 C12 #18 C13 #19 H131 5 1 1 5 0 179.272 0.000 0.284 -1.386 0.314 H122 C12 #18 C13 #19 H132 5 1 1 5 0 -63.204 -0.896 0.284 -1.386 0.314 H131 C13 #19 C14 #20 H141 5 1 1 5 0 170.944 -0.015 0.284 -1.386 0.314 H131 C13 #19 C14 #20 H142 5 1 1 5 0 57.058 -0.755 0.284 -1.386 0.314 H132 C13 #19 C14 #20 H141 5 1 1 5 0 53.632 -0.664 0.284 -1.386 0.314 H132 C13 #19 C14 #20 H142 5 1 1 5 0 -60.254 -0.832 0.284 -1.386 0.314 H151 C15 #14 C16 #15 H161 5 1 1 5 0 -60.439 -0.837 0.284 -1.386 0.314 H151 C15 #14 C16 #15 H162 5 1 1 5 0 60.446 -0.837 0.284 -1.386 0.314 H151 C15 #14 C16 #15 H163 5 1 1 5 0 178.681 0.000 0.284 -1.386 0.314 H152 C15 #14 C16 #15 H161 5 1 1 5 0 60.361 -0.835 0.284 -1.386 0.314 H152 C15 #14 C16 #15 H162 5 1 1 5 0 -178.753 0.000 0.284 -1.386 0.314 H152 C15 #14 C16 #15 H163 5 1 1 5 0 -60.518 -0.838 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 3.4991 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -53.276 21.738 65.523 -43.785 -71.240 -3.774 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 CL1 #1 2.930 1.787 3.376 -1.588 1.438 3.866 0.132 N1 #5 CL1 #1 3.810 -0.130 0.219 -0.349 1.796 3.952 0.137 C7 #6 CL1 #1 3.928 -0.134 0.180 -0.314 -1.540 4.017 0.136 C7 #6 O1 #4 3.526 -0.052 0.158 -0.211 -18.421 3.771 0.068 C8 #7 CL1 #1 4.315 -0.116 0.054 -0.170 -0.852 4.017 0.136 C8 #7 N3 #2 3.620 -0.046 0.186 -0.233 -7.203 3.914 0.070 C8 #7 N1 #5 2.712 2.401 3.771 -1.370 -17.573 3.867 0.069 C8 #7 C7 #6 4.179 -0.060 0.031 -0.092 13.524 3.938 0.068 C9 #8 C4 #3 3.650 -0.042 0.189 -0.231 0.000 3.961 0.068 C9 #8 N1 #5 4.206 -0.057 0.023 -0.080 0.000 3.867 0.069 C1 #9 O1 #4 3.526 -0.052 0.158 -0.210 -18.420 3.771 0.068 N2 #10 CL1 #1 3.068 1.321 2.738 -1.417 2.224 3.952 0.137 N2 #10 C4 #3 3.172 0.292 0.813 -0.521 -34.970 3.892 0.069 N2 #10 N1 #5 3.270 0.066 0.442 -0.376 36.337 3.789 0.072 N4 #11 CL1 #1 4.749 -0.075 0.014 -0.089 1.049 3.995 0.139 N4 #11 N3 #2 3.435 0.013 0.337 -0.324 10.270 3.890 0.072 N4 #11 C4 #3 3.346 0.110 0.512 -0.402 -18.069 3.938 0.070 CL2 #12 N3 #2 4.749 -0.075 0.014 -0.089 1.049 3.995 0.139 CL2 #12 C4 #3 4.211 -0.128 0.079 -0.207 -2.026 4.038 0.136 CL2 #12 N1 #5 3.068 1.321 2.738 -1.417 2.224 3.952 0.137 CL2 #12 C1 #9 3.928 -0.134 0.180 -0.315 -1.540 4.017 0.136 CL2 #12 N2 #10 3.810 -0.130 0.219 -0.349 1.796 3.952 0.137 O4 #13 C7 #6 3.526 -0.052 0.158 -0.210 -18.420 3.771 0.068 O4 #13 C1 #9 3.526 -0.052 0.158 -0.211 -18.421 3.771 0.068 O4 #13 CL2 #12 2.930 1.788 3.377 -1.589 1.438 3.866 0.132 C15 #14 C1 #9 4.179 -0.060 0.031 -0.092 13.524 3.938 0.068 C15 #14 N2 #10 2.712 2.400 3.770 -1.370 -17.572 3.867 0.069 C15 #14 N4 #11 3.620 -0.046 0.186 -0.232 -7.203 3.914 0.070 C15 #14 CL2 #12 4.315 -0.116 0.054 -0.170 -0.852 4.017 0.136 C16 #15 N2 #10 4.206 -0.057 0.023 -0.080 0.000 3.867 0.069 C10 #16 CL1 #1 4.211 -0.128 0.079 -0.207 -2.026 4.038 0.136 C10 #16 N3 #2 3.346 0.110 0.512 -0.402 -18.069 3.938 0.070 C10 #16 C4 #3 3.571 -0.012 0.265 -0.277 38.749 3.984 0.068 C10 #16 N1 #5 3.172 0.292 0.813 -0.521 -34.970 3.892 0.069 C10 #16 C16 #15 3.650 -0.042 0.189 -0.231 0.000 3.961 0.068 C11 #17 N3 #2 3.277 0.164 0.607 -0.443 0.000 3.914 0.070 C11 #17 C4 #3 3.172 0.396 0.969 -0.573 0.000 3.961 0.068 C11 #17 N2 #10 3.784 -0.068 0.091 -0.160 0.000 3.867 0.069 C11 #17 CL2 #12 3.389 0.263 1.084 -0.822 0.000 4.017 0.136 C11 #17 C10 #16 3.556 -0.014 0.260 -0.274 0.000 3.961 0.068 C12 #18 N3 #2 3.839 -0.069 0.090 -0.159 0.000 3.914 0.070 C12 #18 C4 #3 4.214 -0.060 0.030 -0.090 0.000 3.961 0.068 C12 #18 N1 #5 3.778 -0.068 0.093 -0.161 0.000 3.867 0.069 C12 #18 C1 #9 2.980 0.938 1.762 -0.825 0.000 3.938 0.068 C12 #18 N2 #10 4.071 -0.063 0.036 -0.099 0.000 3.867 0.069 C12 #18 N4 #11 3.216 0.252 0.753 -0.501 0.000 3.914 0.070 C12 #18 CL2 #12 4.424 -0.106 0.039 -0.144 0.000 4.017 0.136 C12 #18 C10 #16 4.024 -0.067 0.055 -0.122 0.000 3.961 0.068 C13 #19 CL1 #1 4.424 -0.106 0.039 -0.144 0.000 4.017 0.136 C13 #19 N3 #2 3.216 0.252 0.753 -0.501 0.000 3.914 0.070 C13 #19 C4 #3 4.024 -0.067 0.055 -0.122 0.000 3.961 0.068 C13 #19 N1 #5 4.071 -0.063 0.036 -0.099 0.000 3.867 0.069 C13 #19 C7 #6 2.980 0.937 1.762 -0.825 0.000 3.938 0.068 C13 #19 N2 #10 3.778 -0.068 0.093 -0.161 0.000 3.867 0.069 C13 #19 N4 #11 3.839 -0.069 0.090 -0.159 0.000 3.914 0.070 C13 #19 C10 #16 4.214 -0.060 0.030 -0.090 0.000 3.961 0.068 C14 #20 CL1 #1 3.389 0.263 1.084 -0.822 0.000 4.017 0.136 C14 #20 C4 #3 3.556 -0.014 0.260 -0.274 0.000 3.961 0.068 C14 #20 N1 #5 3.784 -0.068 0.091 -0.160 0.000 3.867 0.069 C14 #20 N4 #11 3.277 0.164 0.607 -0.443 0.000 3.914 0.070 C14 #20 C10 #16 3.172 0.396 0.969 -0.573 0.000 3.961 0.068 C14 #20 C11 #17 2.999 0.858 1.650 -0.791 0.000 3.938 0.068 H81 #21 C4 #3 2.651 0.604 1.025 -0.421 0.000 3.633 0.027 H81 #21 N1 #5 2.678 0.353 0.699 -0.346 0.000 3.489 0.031 H82 #22 C4 #3 2.671 0.553 0.955 -0.402 0.000 3.633 0.027 H82 #22 N1 #5 2.685 0.341 0.682 -0.341 0.000 3.489 0.031 H91 #23 C4 #3 3.921 -0.023 0.010 -0.033 0.000 3.633 0.027 H91 #23 O1 #4 2.643 0.234 0.547 -0.313 0.000 3.325 0.035 H91 #23 H81 #21 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H91 #23 H82 #22 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H92 #24 O1 #4 2.643 0.234 0.548 -0.313 0.000 3.325 0.035 H92 #24 H81 #21 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H92 #24 H82 #22 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H93 #25 O1 #4 3.350 -0.035 0.032 -0.067 0.000 3.325 0.035 H93 #25 H81 #21 2.499 0.045 0.178 -0.133 0.000 2.970 0.022 H93 #25 H82 #22 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H111 #26 C4 #3 3.913 -0.023 0.010 -0.034 0.000 3.633 0.027 H111 #26 N1 #5 2.904 0.085 0.290 -0.206 0.000 3.489 0.031 H111 #26 C1 #9 3.567 -0.028 0.032 -0.060 0.000 3.599 0.028 H111 #26 N4 #11 2.637 0.549 0.966 -0.417 0.000 3.563 0.030 H111 #26 CL2 #12 3.002 0.259 0.676 -0.418 0.000 3.713 0.053 H111 #26 C13 #19 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028 H112 #27 N3 #2 3.257 -0.015 0.091 -0.107 0.000 3.563 0.030 H112 #27 C4 #3 2.993 0.093 0.286 -0.193 0.000 3.633 0.027 H112 #27 N1 #5 2.466 0.991 1.577 -0.586 0.000 3.489 0.031 H112 #27 C1 #9 3.116 0.022 0.165 -0.143 0.000 3.599 0.028 H112 #27 N4 #11 3.390 -0.026 0.056 -0.082 0.000 3.563 0.030 H112 #27 CL2 #12 4.163 -0.038 0.012 -0.050 0.000 3.713 0.053 H112 #27 C13 #19 2.759 0.324 0.639 -0.314 0.000 3.599 0.028 H112 #27 C14 #20 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H121 #28 C7 #6 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H121 #28 C14 #20 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028 H121 #28 H111 #26 2.474 0.057 0.199 -0.142 0.000 2.970 0.022 H121 #28 H112 #27 2.403 0.105 0.276 -0.171 0.000 2.970 0.022 H122 #29 C7 #6 2.885 0.161 0.396 -0.236 0.000 3.599 0.028 H122 #29 C1 #9 3.263 -0.011 0.095 -0.106 0.000 3.599 0.028 H122 #29 N4 #11 3.012 0.054 0.232 -0.177 0.000 3.563 0.030 H122 #29 CL2 #12 4.205 -0.036 0.010 -0.046 0.000 3.713 0.053 H122 #29 C10 #16 3.745 -0.026 0.019 -0.045 0.000 3.633 0.027 H122 #29 C14 #20 2.722 0.390 0.732 -0.342 0.000 3.599 0.028 H122 #29 H111 #26 2.468 0.061 0.205 -0.144 0.000 2.970 0.022 H122 #29 H112 #27 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022 H131 #30 CL1 #1 4.205 -0.036 0.010 -0.046 0.000 3.713 0.053 H131 #30 N3 #2 3.012 0.054 0.232 -0.177 0.000 3.563 0.030 H131 #30 C4 #3 3.745 -0.026 0.019 -0.045 0.000 3.633 0.027 H131 #30 C7 #6 3.263 -0.011 0.095 -0.106 0.000 3.599 0.028 H131 #30 C1 #9 2.885 0.161 0.396 -0.236 0.000 3.599 0.028 H131 #30 C11 #17 2.722 0.390 0.732 -0.342 0.000 3.599 0.028 H131 #30 H112 #27 2.533 0.030 0.152 -0.122 0.000 2.970 0.022 H131 #30 H121 #28 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H131 #30 H122 #29 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022 H132 #31 C1 #9 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H132 #31 C11 #17 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028 H132 #31 H121 #28 2.441 0.077 0.231 -0.154 0.000 2.970 0.022 H132 #31 H122 #29 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H141 #32 CL1 #1 4.163 -0.038 0.012 -0.050 0.000 3.713 0.053 H141 #32 N3 #2 3.390 -0.026 0.056 -0.082 0.000 3.563 0.030 H141 #32 C7 #6 3.116 0.022 0.165 -0.143 0.000 3.599 0.028 H141 #32 N2 #10 2.466 0.990 1.577 -0.586 0.000 3.489 0.031 H141 #32 N4 #11 3.257 -0.015 0.091 -0.107 0.000 3.563 0.030 H141 #32 C10 #16 2.994 0.093 0.286 -0.193 0.000 3.633 0.027 H141 #32 C11 #17 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H141 #32 C12 #18 2.759 0.324 0.639 -0.314 0.000 3.599 0.028 H141 #32 H122 #29 2.532 0.030 0.152 -0.122 0.000 2.970 0.022 H141 #32 H131 #30 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022 H141 #32 H132 #31 2.403 0.105 0.276 -0.171 0.000 2.970 0.022 H142 #33 CL1 #1 3.002 0.259 0.676 -0.418 0.000 3.713 0.053 H142 #33 N3 #2 2.637 0.549 0.966 -0.417 0.000 3.563 0.030 H142 #33 C7 #6 3.566 -0.028 0.032 -0.060 0.000 3.599 0.028 H142 #33 N2 #10 2.904 0.085 0.290 -0.206 0.000 3.489 0.031 H142 #33 C10 #16 3.913 -0.023 0.010 -0.034 0.000 3.633 0.027 H142 #33 C12 #18 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028 H142 #33 H131 #30 2.468 0.061 0.205 -0.144 0.000 2.970 0.022 H142 #33 H132 #31 2.474 0.058 0.199 -0.142 0.000 2.970 0.022 H151 #34 N2 #10 2.685 0.341 0.682 -0.341 0.000 3.489 0.031 H151 #34 C10 #16 2.670 0.553 0.955 -0.402 0.000 3.633 0.027 H152 #35 N2 #10 2.678 0.353 0.699 -0.346 0.000 3.489 0.031 H152 #35 C10 #16 2.651 0.604 1.025 -0.421 0.000 3.633 0.027 H161 #36 O4 #13 3.350 -0.035 0.032 -0.067 0.000 3.325 0.035 H161 #36 H151 #34 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H161 #36 H152 #35 2.499 0.045 0.178 -0.133 0.000 2.970 0.022 H162 #37 O4 #13 2.642 0.234 0.548 -0.313 0.000 3.325 0.035 H162 #37 H151 #34 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H162 #37 H152 #35 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H163 #38 O4 #13 2.643 0.234 0.547 -0.313 0.000 3.325 0.035 H163 #38 C10 #16 3.921 -0.023 0.010 -0.033 0.000 3.633 0.027 H163 #38 H151 #34 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H163 #38 H152 #35 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (Z)-1-DIMETHYLAMINO-1,3,3,3-TETRAFLUORO-2-PHOSPHA-1-PROPENE 981051415 New Structure Name/Conformational Index: GEJYOJ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 -P=C F1 #2 F F2 #3 F F3 #4 F F4 #5 F N1 #6 NC=P C1 #7 CR C2 #8 C=P C3 #9 CR C4 #10 CR H31 #11 HC H32 #12 HC H33 #13 HC H41 #14 HC H42 #15 HC H43 #16 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 75 F1 #2 11 F2 #3 11 F3 #4 11 F4 #5 11 N1 #6 40 C1 #7 1 C2 #8 3 C3 #9 1 C4 #10 1 H31 #11 5 H32 #12 5 H33 #13 5 H41 #14 5 H42 #15 5 H43 #16 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 F1 #2 0.000 F2 #3 0.000 F3 #4 0.000 F4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 H41 #14 0.000 H42 #15 0.000 H43 #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 -0.502 F1 #2 -0.222 F2 #3 -0.340 F3 #4 -0.340 F4 #5 -0.340 N1 #6 -0.788 C1 #7 1.275 C2 #8 0.519 C3 #9 0.369 C4 #10 0.369 H31 #11 0.000 H32 #12 0.000 H33 #13 0.000 H41 #14 0.000 H42 #15 0.000 H43 #16 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -54.17028 Bond Stretching 0.24626 Angle Bending 1.22801 Out-of-Plane Bending -0.10610 Stretch-Bend 0.15881 Bond Torsion Rotatable Bonds 1.39831 Ring Bonds 0.00000 Total Torsion 1.39831 Nonbonded vdW Repulsion 19.57065 vdW Attraction -10.58351 Net vdW 8.98714 Electrostatic -66.08271 RMS gradient = 2.73E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 C1 #7 75 1 0 1.860 1.858 0.002 0.001 2.547 P1 #1 C2 #8 75 3 0 1.702 1.710 -0.008 0.018 4.191 F1 #2 C2 #8 11 3 0 1.339 1.340 -0.001 0.001 6.570 F2 #3 C1 #7 11 1 0 1.365 1.360 0.005 0.011 6.011 F3 #4 C1 #7 11 1 0 1.362 1.360 0.002 0.002 6.011 F4 #5 C1 #7 11 1 0 1.363 1.360 0.003 0.003 6.011 N1 #6 C2 #8 40 3 0 1.383 1.370 0.013 0.068 6.110 N1 #6 C3 #9 40 1 0 1.460 1.446 0.014 0.066 4.922 N1 #6 C4 #10 40 1 0 1.460 1.446 0.014 0.068 4.922 C3 #9 H31 #11 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #9 H32 #12 1 5 0 1.096 1.093 0.003 0.002 4.766 C3 #9 H33 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #10 H41 #14 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #10 H42 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #10 H43 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 0.2463 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 P1 #1 C2 1 75 3 0 96.536 96.779 -0.243 0.001 1.138 C2 N1 #6 C3 3 40 1 0 122.666 118.319 4.347 0.404 1.007 C2 N1 #6 C4 3 40 1 0 118.863 118.319 0.544 0.006 1.007 C3 N1 #6 C4 1 40 1 0 115.193 113.703 1.490 0.051 1.064 P1 C1 #7 F2 75 1 11 0 112.082 114.378 -2.296 0.104 0.884 P1 C1 #7 F3 75 1 11 0 113.969 114.378 -0.409 0.003 0.884 P1 C1 #7 F4 75 1 11 0 113.807 114.378 -0.571 0.006 0.884 F2 C1 #7 F3 11 1 11 0 105.097 106.081 -0.984 0.035 1.638 F2 C1 #7 F4 11 1 11 0 105.057 106.081 -1.024 0.038 1.638 F3 C1 #7 F4 11 1 11 0 106.021 106.081 -0.060 0.000 1.638 P1 C2 #8 F1 75 3 11 0 120.753 120.964 -0.211 0.001 0.850 P1 C2 #8 N1 75 3 40 0 126.401 122.163 4.238 0.302 0.790 F1 C2 #8 N1 11 3 40 0 112.846 113.244 -0.398 0.005 1.296 N1 C3 #9 H31 40 1 5 0 111.255 109.870 1.385 0.030 0.719 N1 C3 #9 H32 40 1 5 0 111.498 109.870 1.628 0.041 0.719 N1 C3 #9 H33 40 1 5 0 110.467 109.870 0.597 0.006 0.719 H31 C3 #9 H32 5 1 5 0 106.421 108.836 -2.415 0.067 0.516 H31 C3 #9 H33 5 1 5 0 109.235 108.836 0.399 0.002 0.516 H32 C3 #9 H33 5 1 5 0 107.816 108.836 -1.020 0.012 0.516 N1 C4 #10 H41 40 1 5 0 111.463 109.870 1.593 0.040 0.719 N1 C4 #10 H42 40 1 5 0 110.201 109.870 0.331 0.002 0.719 N1 C4 #10 H43 40 1 5 0 111.056 109.870 1.186 0.022 0.719 H41 C4 #10 H42 5 1 5 0 108.490 108.836 -0.346 0.001 0.516 H41 C4 #10 H43 5 1 5 0 106.782 108.836 -2.054 0.048 0.516 H42 C4 #10 H43 5 1 5 0 108.730 108.836 -0.106 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 1.2280 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 P1 #1 C2 1 75 3 0 96.536 -0.243 0.002 0.000 0.300 C2 P1 #1 C1 3 75 1 0 96.536 -0.243 -0.008 0.001 0.300 C2 N1 #6 C3 3 40 1 0 122.666 4.347 0.013 0.041 0.300 C3 N1 #6 C2 1 40 3 0 122.666 4.347 0.014 0.045 0.300 C2 N1 #6 C4 3 40 1 0 118.863 0.544 0.013 0.005 0.300 C4 N1 #6 C2 1 40 3 0 118.863 0.544 0.014 0.006 0.300 C3 N1 #6 C4 1 40 1 0 115.193 1.490 0.014 0.016 0.300 C4 N1 #6 C3 1 40 1 0 115.193 1.490 0.014 0.016 0.300 P1 C1 #7 F2 75 1 11 0 112.082 -2.296 0.002 -0.006 0.500 F2 C1 #7 P1 11 1 75 0 112.082 -2.296 0.005 -0.009 0.300 P1 C1 #7 F3 75 1 11 0 113.969 -0.409 0.002 -0.001 0.500 F3 C1 #7 P1 11 1 75 0 113.969 -0.409 0.002 -0.001 0.300 P1 C1 #7 F4 75 1 11 0 113.807 -0.571 0.002 -0.002 0.500 F4 C1 #7 P1 11 1 75 0 113.807 -0.571 0.003 -0.001 0.300 F2 C1 #7 F3 11 1 11 0 105.097 -0.984 0.005 -0.007 0.586 F3 C1 #7 F2 11 1 11 0 105.097 -0.984 0.002 -0.003 0.586 F2 C1 #7 F4 11 1 11 0 105.057 -1.024 0.005 -0.008 0.586 F4 C1 #7 F2 11 1 11 0 105.057 -1.024 0.003 -0.004 0.586 F3 C1 #7 F4 11 1 11 0 106.021 -0.060 0.002 0.000 0.586 F4 C1 #7 F3 11 1 11 0 106.021 -0.060 0.003 0.000 0.586 P1 C2 #8 F1 75 3 11 0 120.753 -0.211 -0.008 0.002 0.500 F1 C2 #8 P1 11 3 75 0 120.753 -0.211 -0.001 0.000 0.300 P1 C2 #8 N1 75 3 40 0 126.401 4.238 -0.008 -0.041 0.500 N1 C2 #8 P1 40 3 75 0 126.401 4.238 0.013 0.040 0.300 F1 C2 #8 N1 11 3 40 0 112.846 -0.398 -0.001 0.000 0.300 N1 C2 #8 F1 40 3 11 0 112.846 -0.398 0.013 -0.004 0.300 N1 C3 #9 H31 40 1 5 0 111.255 1.385 0.014 0.016 0.335 H31 C3 #9 N1 5 1 40 0 111.255 1.385 0.002 0.000 0.023 N1 C3 #9 H32 40 1 5 0 111.498 1.628 0.014 0.019 0.335 H32 C3 #9 N1 5 1 40 0 111.498 1.628 0.003 0.000 0.023 N1 C3 #9 H33 40 1 5 0 110.467 0.597 0.014 0.007 0.335 H33 C3 #9 N1 5 1 40 0 110.467 0.597 0.002 0.000 0.023 H31 C3 #9 H32 5 1 5 0 106.421 -2.415 0.002 -0.001 0.115 H32 C3 #9 H31 5 1 5 0 106.421 -2.415 0.003 -0.002 0.115 H31 C3 #9 H33 5 1 5 0 109.235 0.399 0.002 0.000 0.115 H33 C3 #9 H31 5 1 5 0 109.235 0.399 0.002 0.000 0.115 H32 C3 #9 H33 5 1 5 0 107.816 -1.020 0.003 -0.001 0.115 H33 C3 #9 H32 5 1 5 0 107.816 -1.020 0.002 -0.001 0.115 N1 C4 #10 H41 40 1 5 0 111.463 1.593 0.014 0.019 0.335 H41 C4 #10 N1 5 1 40 0 111.463 1.593 0.002 0.000 0.023 N1 C4 #10 H42 40 1 5 0 110.201 0.331 0.014 0.004 0.335 H42 C4 #10 N1 5 1 40 0 110.201 0.331 0.002 0.000 0.023 N1 C4 #10 H43 40 1 5 0 111.056 1.186 0.014 0.014 0.335 H43 C4 #10 N1 5 1 40 0 111.056 1.186 0.002 0.000 0.023 H41 C4 #10 H42 5 1 5 0 108.490 -0.346 0.002 0.000 0.115 H42 C4 #10 H41 5 1 5 0 108.490 -0.346 0.002 0.000 0.115 H41 C4 #10 H43 5 1 5 0 106.782 -2.054 0.002 -0.001 0.115 H43 C4 #10 H41 5 1 5 0 106.782 -2.054 0.002 -0.001 0.115 H42 C4 #10 H43 5 1 5 0 108.730 -0.106 0.002 0.000 0.115 H43 C4 #10 H42 5 1 5 0 108.730 -0.106 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1588 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C3 C4 #10 3 40 1 1 -18.678 -0.038 -0.005 C2 N1 C4 C3 #9 3 40 1 1 17.929 -0.035 -0.005 C3 N1 C4 C2 #8 1 40 1 3 -17.334 -0.033 -0.005 P1 C2 F1 N1 #6 75 3 11 40 -0.188 0.000 0.130 P1 C2 N1 F1 #2 75 3 40 11 0.201 0.000 0.130 F1 C2 N1 P1 #1 11 3 40 75 -0.176 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1061 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C2 #8 N1 #6 C3 75 3 40 1 0 12.822 0.192 0.000 3.900 0.000 P1 C2 #8 N1 #6 C4 75 3 40 1 0 171.372 0.088 0.000 3.900 0.000 F1 C2 #8 P1 #1 C1 11 3 75 1 0 0.003 0.000 0.000 19.000 0.000 F1 C2 #8 N1 #6 C3 11 3 40 1 0 -167.397 0.186 0.000 3.900 0.000 F1 C2 #8 N1 #6 C4 11 3 40 1 0 -8.846 0.092 0.000 3.900 0.000 F2 C1 #7 P1 #1 C2 11 1 75 3 0 179.848 0.000 0.000 0.000 0.000 F3 C1 #7 P1 #1 C2 11 1 75 3 0 -60.946 0.000 0.000 0.000 0.000 F4 C1 #7 P1 #1 C2 11 1 75 3 0 60.809 0.000 0.000 0.000 0.000 N1 C2 #8 P1 #1 C1 40 3 75 1 0 179.769 0.000 0.000 19.000 0.000 C2 N1 #6 C3 #9 H31 3 40 1 5 0 -54.704 0.005 0.000 0.000 0.250 C2 N1 #6 C3 #9 H32 3 40 1 5 0 -173.338 0.008 0.000 0.000 0.250 C2 N1 #6 C3 #9 H33 3 40 1 5 0 66.794 0.008 0.000 0.000 0.250 C2 N1 #6 C4 #10 H41 3 40 1 5 0 163.644 0.043 0.000 0.000 0.250 C2 N1 #6 C4 #10 H42 3 40 1 5 0 -75.841 0.041 0.000 0.000 0.250 C2 N1 #6 C4 #10 H43 3 40 1 5 0 44.710 0.038 0.000 0.000 0.250 C3 N1 #6 C4 #10 H41 1 40 1 5 0 -36.245 0.085 0.000 0.000 0.250 C3 N1 #6 C4 #10 H42 1 40 1 5 0 84.270 0.088 0.000 0.000 0.250 C3 N1 #6 C4 #10 H43 1 40 1 5 0 -155.179 0.092 0.000 0.000 0.250 C4 N1 #6 C3 #9 H31 1 40 1 5 0 146.022 0.151 0.000 0.000 0.250 C4 N1 #6 C3 #9 H32 1 40 1 5 0 27.389 0.142 0.000 0.000 0.250 C4 N1 #6 C3 #9 H33 1 40 1 5 0 -92.479 0.141 0.000 0.000 0.250 TOTAL TORSION STRAIN ENERGY = 1.3983 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -55.697 8.987 19.571 -10.584 -66.083 1.398 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS F3 #4 F1 #2 2.677 -0.011 0.321 -0.331 9.193 2.992 0.080 F4 #5 F1 #2 2.672 -0.008 0.327 -0.335 9.207 2.992 0.080 C1 #7 F1 #2 2.691 0.854 1.539 -0.685 -25.722 3.604 0.052 C1 #7 N1 #6 4.030 -0.067 0.048 -0.115 -61.339 3.914 0.070 C2 #8 F2 #3 3.915 -0.043 0.019 -0.062 -11.092 3.638 0.050 C2 #8 F3 #4 3.027 0.138 0.471 -0.333 -14.294 3.638 0.050 C2 #8 F4 #5 3.023 0.142 0.478 -0.336 -14.313 3.638 0.050 C3 #9 P1 #1 3.197 2.604 4.394 -1.790 -14.223 4.393 0.115 C3 #9 F1 #2 3.637 -0.051 0.046 -0.097 -5.535 3.604 0.052 C4 #10 P1 #1 4.071 -0.078 0.298 -0.377 -11.207 4.393 0.115 C4 #10 F1 #2 2.615 1.218 2.041 -0.823 -7.658 3.604 0.052 H31 #11 P1 #1 2.997 1.000 1.632 -0.632 0.000 4.182 0.037 H31 #11 C2 #8 2.793 0.305 0.607 -0.302 0.000 3.633 0.027 H31 #11 C4 #10 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028 H32 #12 P1 #1 4.266 -0.036 0.028 -0.064 0.000 4.182 0.037 H32 #12 C2 #8 3.399 -0.021 0.064 -0.085 0.000 3.633 0.027 H32 #12 C4 #10 2.561 0.829 1.335 -0.506 0.000 3.599 0.028 H33 #13 P1 #1 3.321 0.247 0.575 -0.327 0.000 4.182 0.037 H33 #13 C2 #8 2.858 0.215 0.476 -0.260 0.000 3.633 0.027 H33 #13 C4 #10 2.998 0.075 0.259 -0.184 0.000 3.599 0.028 H41 #14 C2 #8 3.356 -0.018 0.074 -0.092 0.000 3.633 0.027 H41 #14 C3 #9 2.603 0.688 1.144 -0.457 0.000 3.599 0.028 H41 #14 H32 #12 2.222 0.347 0.629 -0.282 0.000 2.970 0.022 H42 #15 P1 #1 4.417 -0.033 0.018 -0.051 0.000 4.182 0.037 H42 #15 F1 #2 2.876 -0.038 0.063 -0.101 0.000 2.981 0.040 H42 #15 C2 #8 2.862 0.211 0.469 -0.258 0.000 3.633 0.027 H42 #15 C3 #9 2.929 0.122 0.336 -0.214 0.000 3.599 0.028 H42 #15 H32 #12 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H42 #15 H33 #13 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022 H43 #16 P1 #1 4.355 -0.034 0.022 -0.056 0.000 4.182 0.037 H43 #16 F1 #2 2.349 0.305 0.679 -0.375 0.000 2.981 0.040 H43 #16 C2 #8 2.666 0.565 0.971 -0.407 0.000 3.633 0.027 H43 #16 C3 #9 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: T-BUTYLHYDRAZINE HYDROCHLORIDE 981051415 New Structure Name/Conformational Index: GEKXEZ ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR N1 #5 NR N2 #6 NR H1 #7 HNR H2 #8 HNR H3 #9 HNR H21 #10 HC H22 #11 HC H23 #12 HC H31 #13 HC H32 #14 HC H33 #15 HC H41 #16 HC H42 #17 HC H43 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 N1 #5 8 N2 #6 8 H1 #7 23 H2 #8 23 H3 #9 23 H21 #10 5 H22 #11 5 H23 #12 5 H31 #13 5 H32 #14 5 H33 #15 5 H41 #16 5 H42 #17 5 H43 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N1 #5 0.000 N2 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.270 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N1 #5 -0.630 N2 #6 -0.720 H1 #7 0.360 H2 #8 0.360 H3 #9 0.360 H21 #10 0.000 H22 #11 0.000 H23 #12 0.000 H31 #13 0.000 H32 #14 0.000 H33 #15 0.000 H41 #16 0.000 H42 #17 0.000 H43 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 47.02328 Bond Stretching 1.30481 Angle Bending 3.44903 Out-of-Plane Bending 0.00000 Stretch-Bend 0.68895 Bond Torsion Rotatable Bonds -9.15661 Ring Bonds 0.00000 Total Torsion -9.15661 Nonbonded vdW Repulsion 22.78969 vdW Attraction -13.11256 Net vdW 9.67713 Electrostatic 41.05996 RMS gradient = 2.87E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 1 0 1.538 1.508 0.030 0.264 4.258 C1 #1 C3 #3 1 1 0 1.538 1.508 0.030 0.265 4.258 C1 #1 C4 #4 1 1 0 1.541 1.508 0.033 0.319 4.258 C1 #1 N1 #5 1 8 0 1.481 1.451 0.030 0.304 5.084 C2 #2 H21 #10 1 5 0 1.096 1.093 0.003 0.004 4.766 C2 #2 H22 #11 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #2 H23 #12 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #3 H31 #13 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #3 H32 #14 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #3 H33 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #4 H41 #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C4 #4 H42 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #4 H43 #18 1 5 0 1.097 1.093 0.004 0.004 4.766 N1 #5 N2 #6 8 8 0 1.440 1.420 0.020 0.089 3.264 N1 #5 H1 #7 8 23 0 1.026 1.019 0.007 0.021 6.490 N2 #6 H2 #8 8 23 0 1.021 1.019 0.002 0.003 6.490 N2 #6 H3 #9 8 23 0 1.023 1.019 0.004 0.007 6.490 TOTAL BOND STRAIN ENERGY = 1.3048 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 1 1 1 0 110.354 109.608 0.746 0.010 0.851 C2 C1 #1 C4 1 1 1 0 108.238 109.608 -1.370 0.035 0.851 C2 C1 #1 N1 1 1 8 0 111.961 108.290 3.671 0.224 0.777 C3 C1 #1 C4 1 1 1 0 108.357 109.608 -1.251 0.029 0.851 C3 C1 #1 N1 1 1 8 0 111.689 108.290 3.399 0.192 0.777 C4 C1 #1 N1 1 1 8 0 106.027 108.290 -2.263 0.089 0.777 C1 C2 #2 H21 1 1 5 0 110.892 110.549 0.343 0.002 0.636 C1 C2 #2 H22 1 1 5 0 111.962 110.549 1.413 0.028 0.636 C1 C2 #2 H23 1 1 5 0 111.302 110.549 0.753 0.008 0.636 H21 C2 #2 H22 5 1 5 0 107.077 108.836 -1.759 0.035 0.516 H21 C2 #2 H23 5 1 5 0 107.450 108.836 -1.386 0.022 0.516 H22 C2 #2 H23 5 1 5 0 107.940 108.836 -0.896 0.009 0.516 C1 C3 #3 H31 1 1 5 0 111.348 110.549 0.799 0.009 0.636 C1 C3 #3 H32 1 1 5 0 110.853 110.549 0.304 0.001 0.636 C1 C3 #3 H33 1 1 5 0 112.031 110.549 1.482 0.030 0.636 H31 C3 #3 H32 5 1 5 0 107.412 108.836 -1.424 0.023 0.516 H31 C3 #3 H33 5 1 5 0 107.876 108.836 -0.960 0.010 0.516 H32 C3 #3 H33 5 1 5 0 107.097 108.836 -1.739 0.035 0.516 C1 C4 #4 H41 1 1 5 0 111.119 110.549 0.570 0.005 0.636 C1 C4 #4 H42 1 1 5 0 111.399 110.549 0.850 0.010 0.636 C1 C4 #4 H43 1 1 5 0 111.544 110.549 0.995 0.014 0.636 H41 C4 #4 H42 5 1 5 0 107.454 108.836 -1.382 0.022 0.516 H41 C4 #4 H43 5 1 5 0 107.383 108.836 -1.453 0.024 0.516 H42 C4 #4 H43 5 1 5 0 107.735 108.836 -1.101 0.014 0.516 C1 N1 #5 N2 1 8 8 0 114.078 105.708 8.370 1.948 1.347 C1 N1 #5 H1 1 8 23 0 109.706 109.062 0.644 0.007 0.763 N2 N1 #5 H1 8 8 23 0 111.173 108.917 2.256 0.087 0.792 N1 N2 #6 H2 8 8 23 0 113.740 108.917 4.823 0.390 0.792 N1 N2 #6 H3 8 8 23 0 111.622 108.917 2.705 0.125 0.792 H2 N2 #6 H3 23 8 23 0 106.982 105.998 0.984 0.013 0.595 TOTAL ANGLE STRAIN ENERGY = 3.4490 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 1 1 1 0 110.354 0.746 0.030 0.012 0.206 C3 C1 #1 C2 1 1 1 0 110.354 0.746 0.030 0.012 0.206 C2 C1 #1 C4 1 1 1 0 108.238 -1.370 0.030 -0.021 0.206 C4 C1 #1 C2 1 1 1 0 108.238 -1.370 0.033 -0.024 0.206 C2 C1 #1 N1 1 1 8 0 111.961 3.671 0.030 0.038 0.136 N1 C1 #1 C2 8 1 1 0 111.961 3.671 0.030 0.077 0.282 C3 C1 #1 C4 1 1 1 0 108.357 -1.251 0.030 -0.020 0.206 C4 C1 #1 C3 1 1 1 0 108.357 -1.251 0.033 -0.022 0.206 C3 C1 #1 N1 1 1 8 0 111.689 3.399 0.030 0.035 0.136 N1 C1 #1 C3 8 1 1 0 111.689 3.399 0.030 0.072 0.282 C4 C1 #1 N1 1 1 8 0 106.027 -2.263 0.033 -0.026 0.136 N1 C1 #1 C4 8 1 1 0 106.027 -2.263 0.030 -0.048 0.282 C1 C2 #2 H21 1 1 5 0 110.892 0.343 0.030 0.006 0.227 H21 C2 #2 C1 5 1 1 0 110.892 0.343 0.003 0.000 0.070 C1 C2 #2 H22 1 1 5 0 111.962 1.413 0.030 0.024 0.227 H22 C2 #2 C1 5 1 1 0 111.962 1.413 0.003 0.001 0.070 C1 C2 #2 H23 1 1 5 0 111.302 0.753 0.030 0.013 0.227 H23 C2 #2 C1 5 1 1 0 111.302 0.753 0.003 0.000 0.070 H21 C2 #2 H22 5 1 5 0 107.077 -1.759 0.003 -0.002 0.115 H22 C2 #2 H21 5 1 5 0 107.077 -1.759 0.003 -0.001 0.115 H21 C2 #2 H23 5 1 5 0 107.450 -1.386 0.003 -0.001 0.115 H23 C2 #2 H21 5 1 5 0 107.450 -1.386 0.003 -0.001 0.115 H22 C2 #2 H23 5 1 5 0 107.940 -0.896 0.003 -0.001 0.115 H23 C2 #2 H22 5 1 5 0 107.940 -0.896 0.003 -0.001 0.115 C1 C3 #3 H31 1 1 5 0 111.348 0.799 0.030 0.014 0.227 H31 C3 #3 C1 5 1 1 0 111.348 0.799 0.003 0.000 0.070 C1 C3 #3 H32 1 1 5 0 110.853 0.304 0.030 0.005 0.227 H32 C3 #3 C1 5 1 1 0 110.853 0.304 0.003 0.000 0.070 C1 C3 #3 H33 1 1 5 0 112.031 1.482 0.030 0.026 0.227 H33 C3 #3 C1 5 1 1 0 112.031 1.482 0.002 0.001 0.070 H31 C3 #3 H32 5 1 5 0 107.412 -1.424 0.003 -0.001 0.115 H32 C3 #3 H31 5 1 5 0 107.412 -1.424 0.003 -0.001 0.115 H31 C3 #3 H33 5 1 5 0 107.876 -0.960 0.003 -0.001 0.115 H33 C3 #3 H31 5 1 5 0 107.876 -0.960 0.002 -0.001 0.115 H32 C3 #3 H33 5 1 5 0 107.097 -1.739 0.003 -0.002 0.115 H33 C3 #3 H32 5 1 5 0 107.097 -1.739 0.002 -0.001 0.115 C1 C4 #4 H41 1 1 5 0 111.119 0.570 0.033 0.011 0.227 H41 C4 #4 C1 5 1 1 0 111.119 0.570 0.003 0.000 0.070 C1 C4 #4 H42 1 1 5 0 111.399 0.850 0.033 0.016 0.227 H42 C4 #4 C1 5 1 1 0 111.399 0.850 0.004 0.001 0.070 C1 C4 #4 H43 1 1 5 0 111.544 0.995 0.033 0.019 0.227 H43 C4 #4 C1 5 1 1 0 111.544 0.995 0.004 0.001 0.070 H41 C4 #4 H42 5 1 5 0 107.454 -1.382 0.003 -0.001 0.115 H42 C4 #4 H41 5 1 5 0 107.454 -1.382 0.004 -0.001 0.115 H41 C4 #4 H43 5 1 5 0 107.383 -1.453 0.003 -0.001 0.115 H43 C4 #4 H41 5 1 5 0 107.383 -1.453 0.004 -0.002 0.115 H42 C4 #4 H43 5 1 5 0 107.735 -1.101 0.004 -0.001 0.115 H43 C4 #4 H42 5 1 5 0 107.735 -1.101 0.004 -0.001 0.115 C1 N1 #5 N2 1 8 8 0 114.078 8.370 0.030 0.187 0.300 N2 N1 #5 C1 8 8 1 0 114.078 8.370 0.020 0.125 0.300 C1 N1 #5 H1 1 8 23 0 109.706 0.644 0.030 0.015 0.309 H1 N1 #5 C1 23 8 1 0 109.706 0.644 0.007 0.001 0.135 N2 N1 #5 H1 8 8 23 0 111.173 2.256 0.020 0.034 0.300 H1 N1 #5 N2 23 8 8 0 111.173 2.256 0.007 0.004 0.100 N1 N2 #6 H2 8 8 23 0 113.740 4.823 0.020 0.072 0.300 H2 N2 #6 N1 23 8 8 0 113.740 4.823 0.002 0.003 0.100 N1 N2 #6 H3 8 8 23 0 111.622 2.705 0.020 0.040 0.300 H3 N2 #6 N1 23 8 8 0 111.622 2.705 0.004 0.003 0.100 H2 N2 #6 H3 23 8 23 0 106.982 0.984 0.002 0.001 0.190 H3 N2 #6 H2 23 8 23 0 106.982 0.984 0.004 0.002 0.190 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6890 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 N2 H1 #7 1 8 8 23 -50.060 0.000 0.000 C1 N1 H1 N2 #6 1 8 23 8 48.035 0.000 0.000 N2 N1 H1 C1 #1 8 8 23 1 -48.649 0.000 0.000 N1 N2 H2 H3 #9 8 8 23 23 52.698 0.000 0.000 N1 N2 H3 H2 #8 8 8 23 23 -51.560 0.000 0.000 H2 N2 H3 N1 #5 23 8 23 8 49.582 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #5 N2 #6 H2 1 8 8 23 0 49.100 0.030 0.000 0.000 0.375 C1 N1 #5 N2 #6 H3 1 8 8 23 0 -72.067 0.036 0.000 0.000 0.375 C2 C1 #1 C3 #3 H31 1 1 1 5 0 -178.706 0.000 0.639 -0.630 0.264 C2 C1 #1 C3 #3 H32 1 1 1 5 0 61.777 -0.018 0.639 -0.630 0.264 C2 C1 #1 C3 #3 H33 1 1 1 5 0 -57.796 0.040 0.639 -0.630 0.264 C2 C1 #1 C4 #4 H41 1 1 1 5 0 -59.347 0.016 0.639 -0.630 0.264 C2 C1 #1 C4 #4 H42 1 1 1 5 0 60.434 0.001 0.639 -0.630 0.264 C2 C1 #1 C4 #4 H43 1 1 1 5 0 -179.138 0.000 0.639 -0.630 0.264 C2 C1 #1 N1 #5 N2 1 1 8 8 0 57.379 -0.210 0.000 -0.300 0.500 C2 C1 #1 N1 #5 H1 1 1 8 23 0 -177.151 0.002 -0.428 0.323 0.280 C3 C1 #1 C2 #2 H21 1 1 1 5 0 -62.069 -0.022 0.639 -0.630 0.264 C3 C1 #1 C2 #2 H22 1 1 1 5 0 57.458 0.045 0.639 -0.630 0.264 C3 C1 #1 C2 #2 H23 1 1 1 5 0 178.370 0.000 0.639 -0.630 0.264 C3 C1 #1 C4 #4 H41 1 1 1 5 0 60.335 0.002 0.639 -0.630 0.264 C3 C1 #1 C4 #4 H42 1 1 1 5 0 -179.883 0.000 0.639 -0.630 0.264 C3 C1 #1 C4 #4 H43 1 1 1 5 0 -59.455 0.015 0.639 -0.630 0.264 C3 C1 #1 N1 #5 N2 1 1 8 8 0 -66.952 -0.238 0.000 -0.300 0.500 C3 C1 #1 N1 #5 H1 1 1 8 23 0 58.518 -0.090 -0.428 0.323 0.280 C4 C1 #1 C2 #2 H21 1 1 1 5 0 56.351 0.062 0.639 -0.630 0.264 C4 C1 #1 C2 #2 H22 1 1 1 5 0 175.878 0.001 0.639 -0.630 0.264 C4 C1 #1 C2 #2 H23 1 1 1 5 0 -63.210 -0.037 0.639 -0.630 0.264 C4 C1 #1 C3 #3 H31 1 1 1 5 0 62.947 -0.033 0.639 -0.630 0.264 C4 C1 #1 C3 #3 H32 1 1 1 5 0 -56.570 0.059 0.639 -0.630 0.264 C4 C1 #1 C3 #3 H33 1 1 1 5 0 -176.143 0.001 0.639 -0.630 0.264 C4 C1 #1 N1 #5 N2 1 1 8 8 0 175.215 0.006 0.000 -0.300 0.500 C4 C1 #1 N1 #5 H1 1 1 8 23 0 -59.315 -0.084 -0.428 0.323 0.280 N1 C1 #1 C2 #2 H21 8 1 1 5 0 172.859 -0.010 -0.744 -1.235 0.337 N1 C1 #1 C2 #2 H22 8 1 1 5 0 -67.614 -1.556 -0.744 -1.235 0.337 N1 C1 #1 C2 #2 H23 8 1 1 5 0 53.298 -1.378 -0.744 -1.235 0.337 N1 C1 #1 C3 #3 H31 8 1 1 5 0 -53.479 -1.381 -0.744 -1.235 0.337 N1 C1 #1 C3 #3 H32 8 1 1 5 0 -172.996 -0.010 -0.744 -1.235 0.337 N1 C1 #1 C3 #3 H33 8 1 1 5 0 67.431 -1.555 -0.744 -1.235 0.337 N1 C1 #1 C4 #4 H41 8 1 1 5 0 -179.635 0.000 -0.744 -1.235 0.337 N1 C1 #1 C4 #4 H42 8 1 1 5 0 -59.853 -1.482 -0.744 -1.235 0.337 N1 C1 #1 C4 #4 H43 8 1 1 5 0 60.575 -1.492 -0.744 -1.235 0.337 H1 N1 #5 N2 #6 H2 23 8 8 23 0 -75.592 0.059 0.000 0.000 0.375 H1 N1 #5 N2 #6 H3 23 8 8 23 0 163.241 0.068 0.000 0.000 0.375 TOTAL TORSION STRAIN ENERGY = -9.1566 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 41.580 9.677 22.790 -13.113 41.060 -9.157 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #6 C2 #2 2.954 1.258 2.225 -0.967 0.000 3.984 0.070 N2 #6 C3 #3 3.042 0.855 1.657 -0.802 0.000 3.984 0.070 N2 #6 C4 #4 3.745 -0.057 0.153 -0.209 0.000 3.984 0.070 H1 #7 C2 #2 3.390 -0.032 0.021 -0.053 0.000 3.276 0.033 H1 #7 C3 #3 2.696 0.115 0.349 -0.234 0.000 3.276 0.033 H1 #7 C4 #4 2.596 0.230 0.529 -0.299 0.000 3.276 0.033 H2 #8 C1 #1 2.660 0.150 0.406 -0.256 8.934 3.276 0.033 H2 #8 C2 #2 3.176 -0.032 0.049 -0.081 0.000 3.276 0.033 H2 #8 C3 #3 2.705 0.107 0.336 -0.229 0.000 3.276 0.033 H2 #8 H1 #7 2.506 -0.020 0.037 -0.057 12.629 2.614 0.022 H3 #9 C1 #1 2.793 0.047 0.233 -0.187 8.515 3.276 0.033 H3 #9 C2 #2 2.740 0.080 0.291 -0.211 0.000 3.276 0.033 H3 #9 C3 #3 3.575 -0.027 0.011 -0.037 0.000 3.276 0.033 H21 #10 C3 #3 2.796 0.267 0.555 -0.288 0.000 3.599 0.028 H21 #10 C4 #4 2.710 0.414 0.766 -0.352 0.000 3.599 0.028 H21 #10 N1 #5 3.448 -0.023 0.060 -0.083 0.000 3.667 0.028 H22 #11 C3 #3 2.775 0.298 0.601 -0.303 0.000 3.599 0.028 H22 #11 C4 #4 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H22 #11 N1 #5 2.849 0.264 0.549 -0.285 0.000 3.667 0.028 H22 #11 N2 #6 2.741 0.451 0.815 -0.365 0.000 3.667 0.028 H22 #11 H2 #8 2.756 -0.021 0.025 -0.046 0.000 2.792 0.021 H22 #11 H3 #9 2.337 0.050 0.185 -0.134 0.000 2.792 0.021 H23 #12 C3 #3 3.490 -0.027 0.042 -0.069 0.000 3.599 0.028 H23 #12 C4 #4 2.773 0.301 0.606 -0.304 0.000 3.599 0.028 H23 #12 N1 #5 2.730 0.475 0.849 -0.374 0.000 3.667 0.028 H23 #12 N2 #6 3.224 0.008 0.136 -0.128 0.000 3.667 0.028 H23 #12 H3 #9 2.811 -0.021 0.019 -0.040 0.000 2.792 0.021 H31 #13 C2 #2 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028 H31 #13 C4 #4 2.774 0.300 0.604 -0.304 0.000 3.599 0.028 H31 #13 N1 #5 2.727 0.482 0.859 -0.377 0.000 3.667 0.028 H31 #13 N2 #6 3.366 -0.016 0.081 -0.097 0.000 3.667 0.028 H31 #13 H1 #7 2.495 -0.002 0.086 -0.088 0.000 2.792 0.021 H32 #14 C2 #2 2.793 0.271 0.561 -0.290 0.000 3.599 0.028 H32 #14 C4 #4 2.714 0.407 0.756 -0.349 0.000 3.599 0.028 H32 #14 N1 #5 3.445 -0.022 0.061 -0.083 0.000 3.667 0.028 H32 #14 H21 #10 2.616 0.005 0.104 -0.099 0.000 2.970 0.022 H32 #14 H22 #11 3.135 -0.020 0.011 -0.030 0.000 2.970 0.022 H33 #15 C2 #2 2.779 0.293 0.593 -0.300 0.000 3.599 0.028 H33 #15 C4 #4 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H33 #15 N1 #5 2.843 0.272 0.561 -0.289 0.000 3.667 0.028 H33 #15 N2 #6 2.835 0.284 0.578 -0.294 0.000 3.667 0.028 H33 #15 H2 #8 2.183 0.182 0.391 -0.208 0.000 2.792 0.021 H33 #15 H21 #10 3.143 -0.019 0.010 -0.030 0.000 2.970 0.022 H33 #15 H22 #11 2.578 0.015 0.123 -0.108 0.000 2.970 0.022 H41 #16 C2 #2 2.739 0.359 0.688 -0.329 0.000 3.599 0.028 H41 #16 C3 #3 2.750 0.340 0.661 -0.321 0.000 3.599 0.028 H41 #16 N1 #5 3.389 -0.018 0.075 -0.093 0.000 3.667 0.028 H41 #16 H21 #10 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H41 #16 H23 #12 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022 H41 #16 H31 #13 3.139 -0.019 0.011 -0.030 0.000 2.970 0.022 H41 #16 H32 #14 2.508 0.041 0.170 -0.130 0.000 2.970 0.022 H42 #17 C2 #2 2.752 0.335 0.655 -0.319 0.000 3.599 0.028 H42 #17 C3 #3 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H42 #17 N1 #5 2.671 0.625 1.055 -0.431 0.000 3.667 0.028 H42 #17 H1 #7 2.954 -0.019 0.010 -0.029 0.000 2.792 0.021 H42 #17 H21 #10 3.053 -0.021 0.015 -0.036 0.000 2.970 0.022 H42 #17 H23 #12 2.577 0.015 0.124 -0.109 0.000 2.970 0.022 H43 #18 C2 #2 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H43 #18 C3 #3 2.749 0.341 0.663 -0.322 0.000 3.599 0.028 H43 #18 N1 #5 2.679 0.602 1.025 -0.423 0.000 3.667 0.028 H43 #18 H1 #7 2.416 0.017 0.126 -0.108 0.000 2.792 0.021 H43 #18 H31 #13 2.573 0.017 0.127 -0.110 0.000 2.970 0.022 H43 #18 H32 #14 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CIS-1,2-DICYANO-1,2-DIMETHYLCYCLOPROPANE 981051415 New Structure Name/Conformational Index: GEMCEG RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR3R C2 #2 CR3R C3 #3 CR3R C4 #4 CSP C5 #5 CR C6 #6 CR C7 #7 CSP N1 #8 NSP N2 #9 NSP H1 #10 HC H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 22 C2 #2 22 C3 #3 22 C4 #4 4 C5 #5 1 C6 #6 1 C7 #7 4 N1 #8 42 N2 #9 42 H1 #10 5 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 N1 #8 0.000 N2 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.010 C2 #2 0.010 C3 #3 -0.200 C4 #4 0.452 C5 #5 0.095 C6 #6 0.095 C7 #7 0.452 N1 #8 -0.557 N2 #9 -0.557 H1 #10 0.100 H2 #11 0.100 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 19.14748 Bond Stretching 1.34035 Angle Bending 1.44138 Out-of-Plane Bending 0.00000 Stretch-Bend -0.28737 Bond Torsion Rotatable Bonds 1.27994 Ring Bonds 4.93496 Total Torsion 6.21490 Nonbonded vdW Repulsion 20.83953 vdW Attraction -12.52272 Net vdW 8.31681 Electrostatic 2.12141 RMS gradient = 4.29E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 22 22 0 1.539 1.499 0.040 0.420 3.969 C1 #1 C3 #3 22 22 0 1.516 1.499 0.017 0.080 3.969 C1 #1 C4 #4 22 4 0 1.447 1.426 0.021 0.166 5.400 C1 #1 C5 #5 22 1 0 1.508 1.482 0.026 0.201 4.286 C2 #2 C3 #3 22 22 0 1.516 1.499 0.017 0.080 3.969 C2 #2 C6 #6 22 1 0 1.508 1.482 0.026 0.201 4.286 C2 #2 C7 #7 22 4 0 1.447 1.426 0.021 0.165 5.400 C3 #3 H1 #10 22 5 0 1.087 1.082 0.005 0.011 5.191 C3 #3 H2 #11 22 5 0 1.085 1.082 0.003 0.004 5.191 C4 #4 N1 #8 4 42 0 1.159 1.160 -0.001 0.001 16.582 C5 #5 H3 #12 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #5 H4 #13 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #5 H5 #14 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #6 H6 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #6 H7 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #6 H8 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #7 N2 #9 4 42 0 1.159 1.160 -0.001 0.001 16.582 TOTAL BOND STRAIN ENERGY = 1.3404 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 22 22 22 3 59.499 60.000 -0.501 0.001 0.171 C2 C1 #1 C4 22 22 4 0 118.731 118.890 -0.159 0.000 0.877 C2 C1 #1 C5 22 22 1 0 120.119 118.246 1.873 0.066 0.871 C3 C1 #1 C4 22 22 4 0 117.294 118.890 -1.596 0.050 0.877 C3 C1 #1 C5 22 22 1 0 117.963 118.246 -0.283 0.002 0.871 C4 C1 #1 C5 4 22 1 0 113.170 117.720 -4.550 0.421 0.900 C1 C2 #2 C3 22 22 22 3 59.500 60.000 -0.500 0.001 0.171 C1 C2 #2 C6 22 22 1 0 120.115 118.246 1.869 0.066 0.871 C1 C2 #2 C7 22 22 4 0 118.728 118.890 -0.162 0.001 0.877 C3 C2 #2 C6 22 22 1 0 117.967 118.246 -0.279 0.001 0.871 C3 C2 #2 C7 22 22 4 0 117.296 118.890 -1.594 0.049 0.877 C6 C2 #2 C7 1 22 4 0 113.170 117.720 -4.550 0.421 0.900 C1 C3 #3 C2 22 22 22 3 61.001 60.000 1.001 0.004 0.171 C1 C3 #3 H1 22 22 5 0 118.608 117.875 0.733 0.007 0.583 C1 C3 #3 H2 22 22 5 0 118.669 117.875 0.794 0.008 0.583 C2 C3 #3 H1 22 22 5 0 118.610 117.875 0.735 0.007 0.583 C2 C3 #3 H2 22 22 5 0 118.665 117.875 0.790 0.008 0.583 H1 C3 #3 H2 5 22 5 0 112.407 114.938 -2.531 0.035 0.242 C1 C4 #4 N1 22 4 42 0 178.834 180.000 -1.166 0.014 0.472 C1 C5 #5 H3 22 1 5 0 110.328 110.380 -0.052 0.000 0.618 C1 C5 #5 H4 22 1 5 0 112.662 110.380 2.282 0.069 0.618 C1 C5 #5 H5 22 1 5 0 110.706 110.380 0.326 0.001 0.618 H3 C5 #5 H4 5 1 5 0 108.047 108.836 -0.789 0.007 0.516 H3 C5 #5 H5 5 1 5 0 108.166 108.836 -0.670 0.005 0.516 H4 C5 #5 H5 5 1 5 0 106.754 108.836 -2.082 0.050 0.516 C2 C6 #6 H6 22 1 5 0 110.700 110.380 0.320 0.001 0.618 C2 C6 #6 H7 22 1 5 0 112.662 110.380 2.282 0.069 0.618 C2 C6 #6 H8 22 1 5 0 110.332 110.380 -0.048 0.000 0.618 H6 C6 #6 H7 5 1 5 0 106.750 108.836 -2.086 0.050 0.516 H6 C6 #6 H8 5 1 5 0 108.172 108.836 -0.664 0.005 0.516 H7 C6 #6 H8 5 1 5 0 108.047 108.836 -0.789 0.007 0.516 C2 C7 #7 N2 22 4 42 0 178.835 180.000 -1.165 0.014 0.472 TOTAL ANGLE STRAIN ENERGY = 1.4414 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 22 22 4 0 118.731 -0.159 0.040 -0.005 0.300 C4 C1 #1 C2 4 22 22 0 118.731 -0.159 0.021 -0.003 0.300 C2 C1 #1 C5 22 22 1 0 120.119 1.873 0.040 0.007 0.039 C5 C1 #1 C2 1 22 22 0 120.119 1.873 0.026 0.025 0.199 C3 C1 #1 C4 22 22 4 0 117.294 -1.596 0.017 -0.020 0.300 C4 C1 #1 C3 4 22 22 0 117.294 -1.596 0.021 -0.025 0.300 C3 C1 #1 C5 22 22 1 0 117.963 -0.283 0.017 0.000 0.039 C5 C1 #1 C3 1 22 22 0 117.963 -0.283 0.026 -0.004 0.199 C4 C1 #1 C5 4 22 1 0 113.170 -4.550 0.021 -0.072 0.300 C5 C1 #1 C4 1 22 4 0 113.170 -4.550 0.026 -0.090 0.300 C1 C2 #2 C6 22 22 1 0 120.115 1.869 0.040 0.007 0.039 C6 C2 #2 C1 1 22 22 0 120.115 1.869 0.026 0.024 0.199 C1 C2 #2 C7 22 22 4 0 118.728 -0.162 0.040 -0.005 0.300 C7 C2 #2 C1 4 22 22 0 118.728 -0.162 0.021 -0.003 0.300 C3 C2 #2 C6 22 22 1 0 117.967 -0.279 0.017 0.000 0.039 C6 C2 #2 C3 1 22 22 0 117.967 -0.279 0.026 -0.004 0.199 C3 C2 #2 C7 22 22 4 0 117.296 -1.594 0.017 -0.020 0.300 C7 C2 #2 C3 4 22 22 0 117.296 -1.594 0.021 -0.025 0.300 C6 C2 #2 C7 1 22 4 0 113.170 -4.550 0.026 -0.090 0.300 C7 C2 #2 C6 4 22 1 0 113.170 -4.550 0.021 -0.072 0.300 C1 C3 #3 H1 22 22 5 0 118.608 0.733 0.017 0.003 0.108 H1 C3 #3 C1 5 22 22 0 118.608 0.733 0.005 0.002 0.181 C1 C3 #3 H2 22 22 5 0 118.669 0.794 0.017 0.004 0.108 H2 C3 #3 C1 5 22 22 0 118.669 0.794 0.003 0.001 0.181 C2 C3 #3 H1 22 22 5 0 118.610 0.735 0.017 0.003 0.108 H1 C3 #3 C2 5 22 22 0 118.610 0.735 0.005 0.002 0.181 C2 C3 #3 H2 22 22 5 0 118.665 0.790 0.017 0.004 0.108 H2 C3 #3 C2 5 22 22 0 118.665 0.790 0.003 0.001 0.181 H1 C3 #3 H2 5 22 5 0 112.407 -2.531 0.005 -0.009 0.254 H2 C3 #3 H1 5 22 5 0 112.407 -2.531 0.003 -0.005 0.254 C1 C5 #5 H3 22 1 5 0 110.328 -0.052 0.026 -0.001 0.267 H3 C5 #5 C1 5 1 22 0 110.328 -0.052 0.002 0.000 0.055 C1 C5 #5 H4 22 1 5 0 112.662 2.282 0.026 0.040 0.267 H4 C5 #5 C1 5 1 22 0 112.662 2.282 0.001 0.000 0.055 C1 C5 #5 H5 22 1 5 0 110.706 0.326 0.026 0.006 0.267 H5 C5 #5 C1 5 1 22 0 110.706 0.326 0.003 0.000 0.055 H3 C5 #5 H4 5 1 5 0 108.047 -0.789 0.002 -0.001 0.115 H4 C5 #5 H3 5 1 5 0 108.047 -0.789 0.001 0.000 0.115 H3 C5 #5 H5 5 1 5 0 108.166 -0.670 0.002 0.000 0.115 H5 C5 #5 H3 5 1 5 0 108.166 -0.670 0.003 -0.001 0.115 H4 C5 #5 H5 5 1 5 0 106.754 -2.082 0.001 -0.001 0.115 H5 C5 #5 H4 5 1 5 0 106.754 -2.082 0.003 -0.002 0.115 C2 C6 #6 H6 22 1 5 0 110.700 0.320 0.026 0.006 0.267 H6 C6 #6 C2 5 1 22 0 110.700 0.320 0.003 0.000 0.055 C2 C6 #6 H7 22 1 5 0 112.662 2.282 0.026 0.040 0.267 H7 C6 #6 C2 5 1 22 0 112.662 2.282 0.001 0.000 0.055 C2 C6 #6 H8 22 1 5 0 110.332 -0.048 0.026 -0.001 0.267 H8 C6 #6 C2 5 1 22 0 110.332 -0.048 0.002 0.000 0.055 H6 C6 #6 H7 5 1 5 0 106.750 -2.086 0.003 -0.002 0.115 H7 C6 #6 H6 5 1 5 0 106.750 -2.086 0.001 -0.001 0.115 H6 C6 #6 H8 5 1 5 0 108.172 -0.664 0.003 -0.001 0.115 H8 C6 #6 H6 5 1 5 0 108.172 -0.664 0.002 0.000 0.115 H7 C6 #6 H8 5 1 5 0 108.047 -0.789 0.001 0.000 0.115 H8 C6 #6 H7 5 1 5 0 108.047 -0.789 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2874 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 H1 22 22 22 5 0 -108.740 0.216 0.000 0.000 0.236 C1 C2 #2 C3 #3 H2 22 22 22 5 0 108.791 0.216 0.000 0.000 0.236 C1 C2 #2 C6 #6 H6 22 22 1 5 0 -164.309 0.038 0.000 0.000 0.236 C1 C2 #2 C6 #6 H7 22 22 1 5 0 -44.861 0.035 0.000 0.000 0.236 C1 C2 #2 C6 #6 H8 22 22 1 5 0 75.985 0.039 0.000 0.000 0.236 C1 C3 #3 C2 #2 C6 22 22 22 1 0 -110.276 0.221 0.000 0.000 0.236 C1 C3 #3 C2 #2 C7 22 22 22 4 0 108.891 0.217 0.000 0.000 0.236 C2 C1 #1 C3 #3 H1 22 22 22 5 0 108.742 0.216 0.000 0.000 0.236 C2 C1 #1 C3 #3 H2 22 22 22 5 0 -108.785 0.216 0.000 0.000 0.236 C2 C1 #1 C5 #5 H3 22 22 1 5 0 -75.993 0.039 0.000 0.000 0.236 C2 C1 #1 C5 #5 H4 22 22 1 5 0 44.850 0.035 0.000 0.000 0.236 C2 C1 #1 C5 #5 H5 22 22 1 5 0 164.306 0.038 0.000 0.000 0.236 C2 C3 #3 C1 #1 C4 22 22 22 4 0 -108.895 0.217 0.000 0.000 0.236 C2 C3 #3 C1 #1 C5 22 22 22 1 0 110.282 0.221 0.000 0.000 0.236 C3 C1 #1 C2 #2 C6 22 22 22 1 0 106.711 0.209 0.000 0.000 0.236 C3 C1 #1 C2 #2 C7 22 22 22 4 0 -106.503 0.208 0.000 0.000 0.236 C3 C1 #1 C5 #5 H3 22 22 1 5 0 -145.116 0.148 0.000 0.000 0.236 C3 C1 #1 C5 #5 H4 22 22 1 5 0 -24.273 0.153 0.000 0.000 0.236 C3 C1 #1 C5 #5 H5 22 22 1 5 0 95.184 0.150 0.000 0.000 0.236 C3 C2 #2 C1 #1 C4 22 22 22 4 0 106.499 0.208 0.000 0.000 0.236 C3 C2 #2 C1 #1 C5 22 22 22 1 0 -106.703 0.209 0.000 0.000 0.236 C3 C2 #2 C6 #6 H6 22 22 1 5 0 -95.184 0.150 0.000 0.000 0.236 C3 C2 #2 C6 #6 H7 22 22 1 5 0 24.264 0.153 0.000 0.000 0.236 C3 C2 #2 C6 #6 H8 22 22 1 5 0 145.109 0.148 0.000 0.000 0.236 C4 C1 #1 C2 #2 C6 4 22 22 1 0 -146.790 0.138 0.000 0.000 0.236 C4 C1 #1 C2 #2 C7 4 22 22 4 0 -0.004 0.236 0.000 0.000 0.236 C4 C1 #1 C3 #3 H1 4 22 22 5 0 -0.153 0.236 0.000 0.000 0.236 C4 C1 #1 C3 #3 H2 4 22 22 5 0 142.321 0.164 0.000 0.000 0.236 C4 C1 #1 C5 #5 H3 4 22 1 5 0 72.520 0.024 0.000 0.000 0.236 C4 C1 #1 C5 #5 H4 4 22 1 5 0 -166.637 0.028 0.000 0.000 0.236 C4 C1 #1 C5 #5 H5 4 22 1 5 0 -47.181 0.026 0.000 0.000 0.236 C5 C1 #1 C2 #2 C6 1 22 22 1 0 0.008 0.236 0.000 0.000 0.236 C5 C1 #1 C2 #2 C7 1 22 22 4 0 146.794 0.138 0.000 0.000 0.236 C5 C1 #1 C3 #3 H1 1 22 22 5 0 -140.976 0.172 0.000 0.000 0.236 C5 C1 #1 C3 #3 H2 1 22 22 5 0 1.498 0.236 0.000 0.000 0.236 C6 C2 #2 C3 #3 H1 1 22 22 5 0 140.985 0.172 0.000 0.000 0.236 C6 C2 #2 C3 #3 H2 1 22 22 5 0 -1.485 0.236 0.000 0.000 0.236 C7 C2 #2 C3 #3 H1 4 22 22 5 0 0.151 0.236 0.000 0.000 0.236 C7 C2 #2 C3 #3 H2 4 22 22 5 0 -142.318 0.164 0.000 0.000 0.236 C7 C2 #2 C6 #6 H6 4 22 1 5 0 47.190 0.026 0.000 0.000 0.236 C7 C2 #2 C6 #6 H7 4 22 1 5 0 166.638 0.028 0.000 0.000 0.236 C7 C2 #2 C6 #6 H8 4 22 1 5 0 -72.516 0.024 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 6.2149 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 11.718 8.317 20.840 -12.523 2.121 1.280 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 C4 #4 3.877 -0.061 0.117 -0.179 2.724 4.053 0.067 C6 #6 C5 #5 3.052 0.667 1.374 -0.707 0.725 3.938 0.068 C7 #7 C4 #4 2.930 2.205 3.497 -1.292 17.082 4.154 0.068 C7 #7 C5 #5 3.877 -0.061 0.117 -0.179 2.724 4.053 0.067 N1 #8 C2 #2 3.616 -0.040 0.203 -0.243 -0.378 3.938 0.070 N1 #8 C3 #3 3.568 -0.026 0.239 -0.265 7.669 3.938 0.070 N1 #8 C5 #5 3.479 0.001 0.302 -0.301 -3.735 3.914 0.070 N1 #8 C7 #7 3.649 -0.024 0.238 -0.262 -22.612 4.032 0.068 N2 #9 C1 #1 3.616 -0.040 0.203 -0.243 -0.378 3.938 0.070 N2 #9 C3 #3 3.568 -0.026 0.239 -0.265 7.669 3.938 0.070 N2 #9 C4 #4 3.649 -0.024 0.238 -0.262 -22.612 4.032 0.068 N2 #9 C6 #6 3.479 0.001 0.302 -0.301 -3.735 3.914 0.070 N2 #9 N1 #8 4.085 -0.066 0.038 -0.105 24.922 3.890 0.072 H1 #10 C4 #4 2.721 0.616 1.025 -0.409 4.064 3.763 0.025 H1 #10 C5 #5 3.492 -0.027 0.041 -0.068 0.668 3.599 0.028 H1 #10 C6 #6 3.492 -0.027 0.041 -0.068 0.668 3.599 0.028 H1 #10 C7 #7 2.721 0.616 1.025 -0.409 4.064 3.763 0.025 H1 #10 N1 #8 3.511 -0.030 0.036 -0.065 -5.195 3.563 0.030 H1 #10 N2 #9 3.511 -0.030 0.036 -0.065 -5.195 3.563 0.030 H2 #11 C4 #4 3.434 -0.012 0.079 -0.091 3.232 3.763 0.025 H2 #11 C5 #5 2.770 0.306 0.612 -0.306 0.839 3.599 0.028 H2 #11 C6 #6 2.770 0.306 0.612 -0.306 0.839 3.599 0.028 H2 #11 C7 #7 3.434 -0.012 0.079 -0.091 3.232 3.763 0.025 H3 #12 C2 #2 3.041 0.065 0.240 -0.175 0.000 3.633 0.027 H3 #12 C3 #3 3.444 -0.024 0.054 -0.078 0.000 3.633 0.027 H3 #12 C4 #4 2.837 0.365 0.678 -0.313 0.000 3.763 0.025 H3 #12 C6 #6 3.220 -0.004 0.112 -0.116 0.000 3.599 0.028 H3 #12 N1 #8 3.710 -0.028 0.018 -0.046 0.000 3.563 0.030 H4 #13 C2 #2 2.861 0.212 0.470 -0.258 0.000 3.633 0.027 H4 #13 C3 #3 2.706 0.469 0.838 -0.370 0.000 3.633 0.027 H4 #13 C4 #4 3.413 -0.010 0.085 -0.095 0.000 3.763 0.025 H4 #13 C6 #6 2.833 0.218 0.483 -0.265 0.000 3.599 0.028 H4 #13 H2 #11 2.467 0.061 0.206 -0.144 0.000 2.970 0.022 H5 #14 C2 #2 3.545 -0.027 0.037 -0.064 0.000 3.633 0.027 H5 #14 C3 #3 3.144 0.022 0.163 -0.141 0.000 3.633 0.027 H5 #14 C4 #4 2.654 0.817 1.295 -0.478 0.000 3.763 0.025 H5 #14 N1 #8 3.448 -0.029 0.045 -0.074 0.000 3.563 0.030 H6 #15 C1 #1 3.545 -0.027 0.037 -0.064 0.000 3.633 0.027 H6 #15 C3 #3 3.144 0.022 0.163 -0.141 0.000 3.633 0.027 H6 #15 C7 #7 2.654 0.817 1.295 -0.478 0.000 3.763 0.025 H6 #15 N2 #9 3.448 -0.029 0.045 -0.074 0.000 3.563 0.030 H7 #16 C1 #1 2.861 0.212 0.470 -0.258 0.000 3.633 0.027 H7 #16 C3 #3 2.706 0.469 0.838 -0.370 0.000 3.633 0.027 H7 #16 C5 #5 2.833 0.218 0.483 -0.265 0.000 3.599 0.028 H7 #16 C7 #7 3.413 -0.010 0.085 -0.095 0.000 3.763 0.025 H7 #16 H2 #11 2.467 0.061 0.206 -0.144 0.000 2.970 0.022 H7 #16 H3 #12 3.140 -0.019 0.010 -0.030 0.000 2.970 0.022 H7 #16 H4 #13 2.237 0.317 0.588 -0.270 0.000 2.970 0.022 H8 #17 C1 #1 3.041 0.065 0.240 -0.175 0.000 3.633 0.027 H8 #17 C3 #3 3.444 -0.024 0.054 -0.078 0.000 3.633 0.027 H8 #17 C5 #5 3.220 -0.004 0.112 -0.116 0.000 3.599 0.028 H8 #17 C7 #7 2.837 0.365 0.678 -0.313 0.000 3.763 0.025 H8 #17 N2 #9 3.710 -0.028 0.018 -0.046 0.000 3.563 0.030 H8 #17 H3 #12 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022 H8 #17 H4 #13 3.140 -0.019 0.010 -0.030 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CIS-1,2-DICYANO-1,2-DIMETHOXYCYCLOPROPANE 981051415 New Structure Name/Conformational Index: GEMCOQ RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR3R C2 #2 CR3R C3 #3 CR3R C4 #4 CSP C5 #5 CR C6 #6 CR C7 #7 CSP N1 #8 NSP N2 #9 NSP O1 #10 OR O2 #11 OR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 22 C2 #2 22 C3 #3 22 C4 #4 4 C5 #5 1 C6 #6 1 C7 #7 4 N1 #8 42 N2 #9 42 O1 #10 6 O2 #11 6 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 N1 #8 0.000 N2 #9 0.000 O1 #10 0.000 O2 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.253 C2 #2 0.253 C3 #3 -0.200 C4 #4 0.452 C5 #5 0.280 C6 #6 0.280 C7 #7 0.452 N1 #8 -0.557 N2 #9 -0.557 O1 #10 -0.428 O2 #11 -0.428 H1 #12 0.100 H2 #13 0.100 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 37.25989 Bond Stretching 0.67295 Angle Bending 2.09255 Out-of-Plane Bending 0.00000 Stretch-Bend 0.38137 Bond Torsion Rotatable Bonds 0.44621 Ring Bonds 4.86085 Total Torsion 5.30706 Nonbonded vdW Repulsion 22.70808 vdW Attraction -14.66114 Net vdW 8.04694 Electrostatic 20.75901 RMS gradient = 3.14E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 22 22 0 1.519 1.499 0.020 0.114 3.969 C1 #1 C3 #3 22 22 0 1.511 1.499 0.012 0.040 3.969 C1 #1 C4 #4 22 4 0 1.441 1.426 0.015 0.083 5.400 C1 #1 O1 #10 22 6 0 1.455 1.433 0.022 0.155 4.556 C2 #2 C3 #3 22 22 0 1.505 1.499 0.006 0.010 3.969 C2 #2 C7 #7 22 4 0 1.440 1.426 0.014 0.078 5.400 C2 #2 O2 #11 22 6 0 1.456 1.433 0.023 0.160 4.556 C3 #3 H1 #12 22 5 0 1.084 1.082 0.002 0.001 5.191 C3 #3 H2 #13 22 5 0 1.085 1.082 0.003 0.003 5.191 C4 #4 N1 #8 4 42 0 1.160 1.160 0.000 0.000 16.582 C5 #5 O1 #10 1 6 0 1.425 1.418 0.007 0.016 5.047 C5 #5 H3 #14 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #5 H4 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #5 H5 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #6 O2 #11 1 6 0 1.424 1.418 0.006 0.013 5.047 C6 #6 H6 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #6 H7 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #6 H8 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #7 N2 #9 4 42 0 1.160 1.160 0.000 0.000 16.582 TOTAL BOND STRAIN ENERGY = 0.6730 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 22 22 22 3 59.551 60.000 -0.449 0.001 0.171 C2 C1 #1 C4 22 22 4 0 121.622 118.890 2.732 0.141 0.877 C2 C1 #1 O1 22 22 6 0 118.197 115.942 2.255 0.123 1.124 C3 C1 #1 C4 22 22 4 0 117.566 118.890 -1.324 0.034 0.877 C3 C1 #1 O1 22 22 6 0 113.252 115.942 -2.690 0.182 1.124 C4 C1 #1 O1 4 22 6 0 114.755 113.650 1.105 0.032 1.200 C1 C2 #2 C3 22 22 22 3 59.945 60.000 -0.055 0.000 0.171 C1 C2 #2 C7 22 22 4 0 119.137 118.890 0.247 0.001 0.877 C1 C2 #2 O2 22 22 6 0 115.844 115.942 -0.098 0.000 1.124 C3 C2 #2 C7 22 22 4 0 120.113 118.890 1.223 0.029 0.877 C3 C2 #2 O2 22 22 6 0 116.239 115.942 0.297 0.002 1.124 C7 C2 #2 O2 4 22 6 0 114.742 113.650 1.092 0.031 1.200 C1 C3 #3 C2 22 22 22 3 60.504 60.000 0.504 0.001 0.171 C1 C3 #3 H1 22 22 5 0 117.223 117.875 -0.652 0.005 0.583 C1 C3 #3 H2 22 22 5 0 118.698 117.875 0.823 0.009 0.583 C2 C3 #3 H1 22 22 5 0 118.449 117.875 0.574 0.004 0.583 C2 C3 #3 H2 22 22 5 0 118.643 117.875 0.768 0.007 0.583 H1 C3 #3 H2 5 22 5 0 113.532 114.938 -1.406 0.011 0.242 C1 C4 #4 N1 22 4 42 0 179.880 180.000 -0.120 0.000 0.472 O1 C5 #5 H3 6 1 5 0 111.149 108.577 2.572 0.111 0.781 O1 C5 #5 H4 6 1 5 0 110.216 108.577 1.639 0.045 0.781 O1 C5 #5 H5 6 1 5 0 108.211 108.577 -0.366 0.002 0.781 H3 C5 #5 H4 5 1 5 0 110.029 108.836 1.193 0.016 0.516 H3 C5 #5 H5 5 1 5 0 108.638 108.836 -0.198 0.000 0.516 H4 C5 #5 H5 5 1 5 0 108.525 108.836 -0.311 0.001 0.516 O2 C6 #6 H6 6 1 5 0 108.190 108.577 -0.387 0.003 0.781 O2 C6 #6 H7 6 1 5 0 110.806 108.577 2.229 0.084 0.781 O2 C6 #6 H8 6 1 5 0 110.508 108.577 1.931 0.063 0.781 H6 C6 #6 H7 5 1 5 0 108.570 108.836 -0.266 0.001 0.516 H6 C6 #6 H8 5 1 5 0 108.500 108.836 -0.336 0.001 0.516 H7 C6 #6 H8 5 1 5 0 110.192 108.836 1.356 0.021 0.516 C2 C7 #7 N2 22 4 42 0 178.739 180.000 -1.261 0.016 0.472 C1 O1 #10 C5 22 6 1 0 113.918 109.759 4.159 0.512 1.391 C2 O2 #11 C6 22 6 1 0 114.276 109.759 4.517 0.602 1.391 TOTAL ANGLE STRAIN ENERGY = 2.0926 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 22 22 4 0 121.622 2.732 0.020 0.042 0.300 C4 C1 #1 C2 4 22 22 0 121.622 2.732 0.015 0.031 0.300 C2 C1 #1 O1 22 22 6 0 118.197 2.255 0.020 0.035 0.300 O1 C1 #1 C2 6 22 22 0 118.197 2.255 0.022 0.038 0.300 C3 C1 #1 C4 22 22 4 0 117.566 -1.324 0.012 -0.012 0.300 C4 C1 #1 C3 4 22 22 0 117.566 -1.324 0.015 -0.015 0.300 C3 C1 #1 O1 22 22 6 0 113.252 -2.690 0.012 -0.024 0.300 O1 C1 #1 C3 6 22 22 0 113.252 -2.690 0.022 -0.045 0.300 C4 C1 #1 O1 4 22 6 0 114.755 1.105 0.015 0.012 0.300 O1 C1 #1 C4 6 22 4 0 114.755 1.105 0.022 0.019 0.300 C1 C2 #2 C7 22 22 4 0 119.137 0.247 0.020 0.004 0.300 C7 C2 #2 C1 4 22 22 0 119.137 0.247 0.014 0.003 0.300 C1 C2 #2 O2 22 22 6 0 115.844 -0.098 0.020 -0.002 0.300 O2 C2 #2 C1 6 22 22 0 115.844 -0.098 0.023 -0.002 0.300 C3 C2 #2 C7 22 22 4 0 120.113 1.223 0.006 0.005 0.300 C7 C2 #2 C3 4 22 22 0 120.113 1.223 0.014 0.013 0.300 C3 C2 #2 O2 22 22 6 0 116.239 0.297 0.006 0.001 0.300 O2 C2 #2 C3 6 22 22 0 116.239 0.297 0.023 0.005 0.300 C7 C2 #2 O2 4 22 6 0 114.742 1.092 0.014 0.012 0.300 O2 C2 #2 C7 6 22 4 0 114.742 1.092 0.023 0.019 0.300 C1 C3 #3 H1 22 22 5 0 117.223 -0.652 0.012 -0.002 0.108 H1 C3 #3 C1 5 22 22 0 117.223 -0.652 0.002 -0.001 0.181 C1 C3 #3 H2 22 22 5 0 118.698 0.823 0.012 0.003 0.108 H2 C3 #3 C1 5 22 22 0 118.698 0.823 0.003 0.001 0.181 C2 C3 #3 H1 22 22 5 0 118.449 0.574 0.006 0.001 0.108 H1 C3 #3 C2 5 22 22 0 118.449 0.574 0.002 0.001 0.181 C2 C3 #3 H2 22 22 5 0 118.643 0.768 0.006 0.001 0.108 H2 C3 #3 C2 5 22 22 0 118.643 0.768 0.003 0.001 0.181 H1 C3 #3 H2 5 22 5 0 113.532 -1.406 0.002 -0.002 0.254 H2 C3 #3 H1 5 22 5 0 113.532 -1.406 0.003 -0.002 0.254 O1 C5 #5 H3 6 1 5 0 111.149 2.572 0.007 0.019 0.436 H3 C5 #5 O1 5 1 6 0 111.149 2.572 0.001 0.000 0.013 O1 C5 #5 H4 6 1 5 0 110.216 1.639 0.007 0.012 0.436 H4 C5 #5 O1 5 1 6 0 110.216 1.639 0.001 0.000 0.013 O1 C5 #5 H5 6 1 5 0 108.211 -0.366 0.007 -0.003 0.436 H5 C5 #5 O1 5 1 6 0 108.211 -0.366 0.000 0.000 0.013 H3 C5 #5 H4 5 1 5 0 110.029 1.193 0.001 0.000 0.115 H4 C5 #5 H3 5 1 5 0 110.029 1.193 0.001 0.000 0.115 H3 C5 #5 H5 5 1 5 0 108.638 -0.198 0.001 0.000 0.115 H5 C5 #5 H3 5 1 5 0 108.638 -0.198 0.000 0.000 0.115 H4 C5 #5 H5 5 1 5 0 108.525 -0.311 0.001 0.000 0.115 H5 C5 #5 H4 5 1 5 0 108.525 -0.311 0.000 0.000 0.115 O2 C6 #6 H6 6 1 5 0 108.190 -0.387 0.006 -0.003 0.436 H6 C6 #6 O2 5 1 6 0 108.190 -0.387 0.000 0.000 0.013 O2 C6 #6 H7 6 1 5 0 110.806 2.229 0.006 0.015 0.436 H7 C6 #6 O2 5 1 6 0 110.806 2.229 0.001 0.000 0.013 O2 C6 #6 H8 6 1 5 0 110.508 1.931 0.006 0.013 0.436 H8 C6 #6 O2 5 1 6 0 110.508 1.931 0.001 0.000 0.013 H6 C6 #6 H7 5 1 5 0 108.570 -0.266 0.000 0.000 0.115 H7 C6 #6 H6 5 1 5 0 108.570 -0.266 0.001 0.000 0.115 H6 C6 #6 H8 5 1 5 0 108.500 -0.336 0.000 0.000 0.115 H8 C6 #6 H6 5 1 5 0 108.500 -0.336 0.001 0.000 0.115 H7 C6 #6 H8 5 1 5 0 110.192 1.356 0.001 0.000 0.115 H8 C6 #6 H7 5 1 5 0 110.192 1.356 0.001 0.000 0.115 C1 O1 #10 C5 22 6 1 0 113.918 4.159 0.022 0.070 0.300 C5 O1 #10 C1 1 6 22 0 113.918 4.159 0.007 0.021 0.300 C2 O2 #11 C6 22 6 1 0 114.276 4.517 0.023 0.077 0.300 C6 O2 #11 C2 1 6 22 0 114.276 4.517 0.006 0.021 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3814 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 H1 22 22 22 5 0 106.934 0.209 0.000 0.000 0.236 C1 C2 #2 C3 #3 H2 22 22 22 5 0 -108.642 0.216 0.000 0.000 0.236 C1 C2 #2 O2 #11 C6 22 22 6 1 0 -144.697 0.138 0.000 0.000 0.217 C1 C3 #3 C2 #2 C7 22 22 22 4 0 108.343 0.215 0.000 0.000 0.236 C1 C3 #3 C2 #2 O2 22 22 22 6 0 -106.038 0.206 0.000 0.000 0.236 C1 O1 #10 C5 #5 H3 22 6 1 5 0 51.321 0.010 0.000 0.000 0.200 C1 O1 #10 C5 #5 H4 22 6 1 5 0 -70.941 0.016 0.000 0.000 0.200 C1 O1 #10 C5 #5 H5 22 6 1 5 0 170.531 0.012 0.000 0.000 0.200 C2 C1 #1 C3 #3 H1 22 22 22 5 0 -108.935 0.217 0.000 0.000 0.236 C2 C1 #1 C3 #3 H2 22 22 22 5 0 108.552 0.215 0.000 0.000 0.236 C2 C1 #1 O1 #10 C5 22 22 6 1 0 -83.047 0.070 0.000 0.000 0.217 C2 C3 #3 C1 #1 C4 22 22 22 4 0 -112.284 0.227 0.000 0.000 0.236 C2 C3 #3 C1 #1 O1 22 22 22 6 0 110.118 0.221 0.000 0.000 0.236 C2 O2 #11 C6 #6 H6 22 6 1 5 0 174.117 0.005 0.000 0.000 0.200 C2 O2 #11 C6 #6 H7 22 6 1 5 0 55.205 0.003 0.000 0.000 0.200 C2 O2 #11 C6 #6 H8 22 6 1 5 0 -67.231 0.007 0.000 0.000 0.200 C3 C1 #1 C2 #2 C7 22 22 22 4 0 -109.942 0.220 0.000 0.000 0.236 C3 C1 #1 C2 #2 O2 22 22 22 6 0 106.696 0.209 0.000 0.000 0.236 C3 C1 #1 O1 #10 C5 22 22 6 1 0 -149.751 0.110 0.000 0.000 0.217 C3 C2 #2 C1 #1 C4 22 22 22 4 0 105.572 0.204 0.000 0.000 0.236 C3 C2 #2 C1 #1 O1 22 22 22 6 0 -101.797 0.186 0.000 0.000 0.236 C3 C2 #2 O2 #11 C6 22 22 6 1 0 -77.134 0.041 0.000 0.000 0.217 C4 C1 #1 C2 #2 C7 4 22 22 4 0 -4.370 0.233 0.000 0.000 0.236 C4 C1 #1 C2 #2 O2 4 22 22 6 0 -147.732 0.132 0.000 0.000 0.236 C4 C1 #1 C3 #3 H1 4 22 22 5 0 138.781 0.183 0.000 0.000 0.236 C4 C1 #1 C3 #3 H2 4 22 22 5 0 -3.732 0.234 0.000 0.000 0.236 C4 C1 #1 O1 #10 C5 4 22 6 1 0 71.418 0.019 0.000 0.000 0.217 C6 O2 #11 C2 #2 C7 1 6 22 4 0 70.327 0.015 0.000 0.000 0.217 C7 C2 #2 C1 #1 O1 4 22 22 6 0 148.261 0.129 0.000 0.000 0.236 C7 C2 #2 C3 #3 H1 4 22 22 5 0 -144.723 0.150 0.000 0.000 0.236 C7 C2 #2 C3 #3 H2 4 22 22 5 0 -0.299 0.236 0.000 0.000 0.236 O1 C1 #1 C2 #2 O2 6 22 22 6 0 4.900 0.232 0.000 0.000 0.236 O1 C1 #1 C3 #3 H1 6 22 22 5 0 1.184 0.236 0.000 0.000 0.236 O1 C1 #1 C3 #3 H2 6 22 22 5 0 -141.329 0.170 0.000 0.000 0.236 O2 C2 #2 C3 #3 H1 6 22 22 5 0 0.896 0.236 0.000 0.000 0.236 O2 C2 #2 C3 #3 H2 6 22 22 5 0 145.319 0.147 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 5.3071 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 29.252 8.047 22.708 -14.661 20.759 0.446 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C2 #2 3.261 0.234 0.714 -0.480 5.329 3.961 0.068 C5 #5 C3 #3 3.696 -0.051 0.162 -0.213 -3.723 3.961 0.068 C5 #5 C4 #4 3.045 1.017 1.869 -0.852 10.187 4.053 0.067 C6 #6 C1 #1 3.710 -0.053 0.155 -0.208 4.693 3.961 0.068 C6 #6 C3 #3 3.170 0.399 0.974 -0.575 -4.331 3.961 0.068 C7 #7 C4 #4 2.978 1.838 3.003 -1.165 16.813 4.154 0.068 C7 #7 C5 #5 4.275 -0.061 0.034 -0.094 9.720 4.053 0.067 C7 #7 C6 #6 3.040 1.038 1.898 -0.860 10.202 4.053 0.067 N1 #8 C2 #2 3.635 -0.044 0.191 -0.235 -9.526 3.938 0.070 N1 #8 C3 #3 3.562 -0.024 0.244 -0.268 7.683 3.938 0.070 N1 #8 C5 #5 3.881 -0.070 0.078 -0.148 -13.176 3.914 0.070 N1 #8 C7 #7 3.711 -0.041 0.194 -0.235 -22.241 4.032 0.068 N2 #9 C1 #1 3.601 -0.036 0.214 -0.250 -9.615 3.938 0.070 N2 #9 C3 #3 3.595 -0.034 0.218 -0.252 7.612 3.938 0.070 N2 #9 C4 #4 3.707 -0.040 0.196 -0.237 -22.264 4.032 0.068 N2 #9 C6 #6 3.861 -0.070 0.083 -0.153 -13.244 3.914 0.070 N2 #9 N1 #8 4.167 -0.062 0.030 -0.092 24.441 3.890 0.072 O1 #10 C6 #6 4.102 -0.055 0.023 -0.078 -9.585 3.771 0.068 O1 #10 C7 #7 3.799 -0.062 0.092 -0.153 -12.521 3.909 0.064 O1 #10 N1 #8 3.472 -0.050 0.182 -0.232 16.859 3.742 0.071 O2 #11 C4 #4 3.795 -0.062 0.093 -0.154 -12.533 3.909 0.064 O2 #11 C5 #5 3.250 0.065 0.423 -0.357 -12.059 3.771 0.068 O2 #11 N2 #9 3.469 -0.049 0.184 -0.233 16.875 3.742 0.071 O2 #11 O1 #10 2.844 0.461 1.114 -0.653 15.766 3.558 0.076 H1 #12 C4 #4 3.400 -0.008 0.089 -0.097 3.264 3.763 0.025 H1 #12 C6 #6 3.110 0.024 0.169 -0.145 2.942 3.599 0.028 H1 #12 C7 #7 3.454 -0.014 0.073 -0.088 3.214 3.763 0.025 H1 #12 O1 #10 2.608 0.289 0.630 -0.341 -4.010 3.325 0.035 H1 #12 O2 #11 2.688 0.174 0.455 -0.281 -3.893 3.325 0.035 H2 #13 C4 #4 2.719 0.620 1.030 -0.410 4.066 3.763 0.025 H2 #13 C6 #6 3.893 -0.023 0.010 -0.034 2.358 3.599 0.028 H2 #13 C7 #7 2.763 0.511 0.881 -0.370 4.003 3.763 0.025 H2 #13 N1 #8 3.509 -0.030 0.036 -0.066 -5.198 3.563 0.030 H2 #13 N2 #9 3.567 -0.030 0.029 -0.059 -5.115 3.563 0.030 H2 #13 O1 #10 3.387 -0.035 0.028 -0.063 -3.101 3.325 0.035 H2 #13 O2 #11 3.431 -0.034 0.024 -0.057 -3.062 3.325 0.035 H3 #14 C1 #1 2.630 0.664 1.107 -0.443 0.000 3.633 0.027 H3 #14 C2 #2 2.966 0.112 0.317 -0.205 0.000 3.633 0.027 H3 #14 C3 #3 3.823 -0.025 0.014 -0.039 0.000 3.633 0.027 H3 #14 C4 #4 3.363 -0.003 0.101 -0.104 0.000 3.763 0.025 H3 #14 C7 #7 3.805 -0.025 0.022 -0.047 0.000 3.763 0.025 H3 #14 O2 #11 2.701 0.159 0.431 -0.272 0.000 3.325 0.035 H4 #15 C1 #1 2.767 0.348 0.668 -0.320 0.000 3.633 0.027 H4 #15 C2 #2 3.829 -0.025 0.014 -0.039 0.000 3.633 0.027 H4 #15 C4 #4 2.847 0.347 0.653 -0.305 0.000 3.763 0.025 H4 #15 N1 #8 3.390 -0.026 0.056 -0.082 0.000 3.563 0.030 H5 #16 C1 #1 3.335 -0.016 0.080 -0.096 0.000 3.633 0.027 H6 #17 C2 #2 3.342 -0.016 0.078 -0.095 0.000 3.633 0.027 H6 #17 C7 #7 4.028 -0.022 0.010 -0.032 0.000 3.763 0.025 H7 #18 C1 #1 3.806 -0.025 0.015 -0.040 0.000 3.633 0.027 H7 #18 C2 #2 2.659 0.582 0.995 -0.413 0.000 3.633 0.027 H7 #18 C3 #3 2.865 0.207 0.463 -0.256 0.000 3.633 0.027 H7 #18 C7 #7 3.400 -0.008 0.089 -0.097 0.000 3.763 0.025 H7 #18 H1 #12 2.570 0.018 0.128 -0.111 0.000 2.970 0.022 H8 #19 C2 #2 2.747 0.384 0.720 -0.336 0.000 3.633 0.027 H8 #19 C3 #3 3.695 -0.027 0.022 -0.049 0.000 3.633 0.027 H8 #19 C7 #7 2.813 0.407 0.737 -0.330 0.000 3.763 0.025 H8 #19 N2 #9 3.337 -0.023 0.068 -0.091 0.000 3.563 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRANS-1,2-DICYANO-1,2-BIS(DIMETHYLAMINO)-CYCLOPROPANE 981051415 New Structure Name/Conformational Index: GEMDAD RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR3R C2 #2 CR3R C3 #3 CR3R C4 #4 CSP N1 #5 NSP N2 #6 NR C5 #7 CR C6 #8 CR C7 #9 CSP N3 #10 NSP N4 #11 NR C8 #12 CR C9 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC H13 #26 HC H14 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 22 C2 #2 22 C3 #3 22 C4 #4 4 N1 #5 42 N2 #6 8 C5 #7 1 C6 #8 1 C7 #9 4 N3 #10 42 N4 #11 8 C8 #12 1 C9 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 H13 #26 5 H14 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N1 #5 0.000 N2 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N3 #10 0.000 N4 #11 0.000 C8 #12 0.000 C9 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.263 C2 #2 0.263 C3 #3 -0.200 C4 #4 0.452 N1 #5 -0.557 N2 #6 -0.698 C5 #7 0.270 C6 #8 0.270 C7 #9 0.452 N3 #10 -0.557 N4 #11 -0.698 C8 #12 0.270 C9 #13 0.270 H1 #14 0.100 H2 #15 0.100 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 67.23111 Bond Stretching 3.79449 Angle Bending 3.91587 Out-of-Plane Bending 0.00000 Stretch-Bend -0.38276 Bond Torsion Rotatable Bonds -0.66446 Ring Bonds 4.82885 Total Torsion 4.16438 Nonbonded vdW Repulsion 43.00726 vdW Attraction -26.98412 Net vdW 16.02314 Electrostatic 39.71599 RMS gradient = 2.62E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 22 22 0 1.557 1.499 0.058 0.870 3.969 C1 #1 C3 #3 22 22 0 1.516 1.499 0.017 0.078 3.969 C1 #1 C4 #4 22 4 0 1.459 1.426 0.033 0.402 5.400 C1 #1 N2 #6 22 8 0 1.512 1.457 0.055 0.822 4.223 C2 #2 C3 #3 22 22 0 1.516 1.499 0.017 0.079 3.969 C2 #2 C7 #9 22 4 0 1.459 1.426 0.033 0.402 5.400 C2 #2 N4 #11 22 8 0 1.512 1.457 0.055 0.822 4.223 C3 #3 H1 #14 22 5 0 1.085 1.082 0.003 0.004 5.191 C3 #3 H2 #15 22 5 0 1.085 1.082 0.003 0.004 5.191 C4 #4 N1 #5 4 42 0 1.161 1.160 0.001 0.002 16.582 N2 #6 C5 #7 8 1 0 1.465 1.451 0.014 0.066 5.084 N2 #6 C6 #8 8 1 0 1.465 1.451 0.014 0.074 5.084 C5 #7 H3 #16 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #7 H4 #17 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #7 H5 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #8 H6 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #8 H7 #20 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #8 H8 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #9 N3 #10 4 42 0 1.161 1.160 0.001 0.002 16.582 N4 #11 C8 #12 8 1 0 1.465 1.451 0.014 0.075 5.084 N4 #11 C9 #13 8 1 0 1.465 1.451 0.014 0.066 5.084 C8 #12 H9 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #12 H10 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #12 H11 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #13 H12 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #13 H13 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #13 H14 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.7945 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 22 22 22 3 59.091 60.000 -0.909 0.003 0.171 C2 C1 #1 C4 22 22 4 0 116.877 118.890 -2.013 0.079 0.877 C2 C1 #1 N2 22 22 8 0 119.191 120.144 -0.953 0.019 0.925 C3 C1 #1 C4 22 22 4 0 115.598 118.890 -3.292 0.213 0.877 C3 C1 #1 N2 22 22 8 0 116.028 120.144 -4.116 0.353 0.925 C4 C1 #1 N2 4 22 8 0 117.126 119.034 -1.908 0.078 0.966 C1 C2 #2 C3 22 22 22 3 59.085 60.000 -0.915 0.003 0.171 C1 C2 #2 C7 22 22 4 0 116.878 118.890 -2.012 0.079 0.877 C1 C2 #2 N4 22 22 8 0 119.193 120.144 -0.951 0.018 0.925 C3 C2 #2 C7 22 22 4 0 115.599 118.890 -3.291 0.213 0.877 C3 C2 #2 N4 22 22 8 0 116.025 120.144 -4.119 0.354 0.925 C7 C2 #2 N4 4 22 8 0 117.127 119.034 -1.907 0.078 0.966 C1 C3 #3 C2 22 22 22 3 61.824 60.000 1.824 0.012 0.171 C1 C3 #3 H1 22 22 5 0 118.298 117.875 0.423 0.002 0.583 C1 C3 #3 H2 22 22 5 0 118.435 117.875 0.560 0.004 0.583 C2 C3 #3 H1 22 22 5 0 118.427 117.875 0.552 0.004 0.583 C2 C3 #3 H2 22 22 5 0 118.297 117.875 0.422 0.002 0.583 H1 C3 #3 H2 5 22 5 0 112.754 114.938 -2.184 0.026 0.242 C1 C4 #4 N1 22 4 42 0 177.775 180.000 -2.225 0.051 0.472 C1 N2 #6 C5 22 8 1 0 112.835 109.200 3.635 0.324 1.147 C1 N2 #6 C6 22 8 1 0 112.685 109.200 3.485 0.298 1.147 C5 N2 #6 C6 1 8 1 0 110.385 107.018 3.367 0.265 1.090 N2 C5 #7 H3 8 1 5 0 110.424 110.297 0.127 0.000 0.653 N2 C5 #7 H4 8 1 5 0 112.390 110.297 2.093 0.062 0.653 N2 C5 #7 H5 8 1 5 0 110.653 110.297 0.356 0.002 0.653 H3 C5 #7 H4 5 1 5 0 108.277 108.836 -0.559 0.004 0.516 H3 C5 #7 H5 5 1 5 0 106.652 108.836 -2.184 0.055 0.516 H4 C5 #7 H5 5 1 5 0 108.237 108.836 -0.599 0.004 0.516 N2 C6 #8 H6 8 1 5 0 110.804 110.297 0.507 0.004 0.653 N2 C6 #8 H7 8 1 5 0 112.341 110.297 2.044 0.059 0.653 N2 C6 #8 H8 8 1 5 0 110.372 110.297 0.075 0.000 0.653 H6 C6 #8 H7 5 1 5 0 108.115 108.836 -0.721 0.006 0.516 H6 C6 #8 H8 5 1 5 0 106.725 108.836 -2.111 0.051 0.516 H7 C6 #8 H8 5 1 5 0 108.279 108.836 -0.557 0.004 0.516 C2 C7 #9 N3 22 4 42 0 177.770 180.000 -2.230 0.051 0.472 C2 N4 #11 C8 22 8 1 0 112.682 109.200 3.482 0.297 1.147 C2 N4 #11 C9 22 8 1 0 112.839 109.200 3.639 0.324 1.147 C8 N4 #11 C9 1 8 1 0 110.385 107.018 3.367 0.264 1.090 N4 C8 #12 H9 8 1 5 0 112.343 110.297 2.046 0.059 0.653 N4 C8 #12 H10 8 1 5 0 110.369 110.297 0.072 0.000 0.653 N4 C8 #12 H11 8 1 5 0 110.800 110.297 0.503 0.004 0.653 H9 C8 #12 H10 5 1 5 0 108.274 108.836 -0.562 0.004 0.516 H9 C8 #12 H11 5 1 5 0 108.114 108.836 -0.722 0.006 0.516 H10 C8 #12 H11 5 1 5 0 106.736 108.836 -2.100 0.051 0.516 N4 C9 #13 H12 8 1 5 0 110.429 110.297 0.132 0.000 0.653 N4 C9 #13 H13 8 1 5 0 110.656 110.297 0.359 0.002 0.653 N4 C9 #13 H14 8 1 5 0 112.394 110.297 2.097 0.062 0.653 H12 C9 #13 H13 5 1 5 0 106.645 108.836 -2.191 0.055 0.516 H12 C9 #13 H14 5 1 5 0 108.273 108.836 -0.563 0.004 0.516 H13 C9 #13 H14 5 1 5 0 108.236 108.836 -0.600 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 3.9159 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 22 22 4 0 116.877 -2.013 0.058 -0.089 0.300 C4 C1 #1 C2 4 22 22 0 116.877 -2.013 0.033 -0.050 0.300 C2 C1 #1 N2 22 22 8 0 119.191 -0.953 0.058 -0.042 0.300 N2 C1 #1 C2 8 22 22 0 119.191 -0.953 0.055 -0.039 0.300 C3 C1 #1 C4 22 22 4 0 115.598 -3.292 0.017 -0.042 0.300 C4 C1 #1 C3 4 22 22 0 115.598 -3.292 0.033 -0.082 0.300 C3 C1 #1 N2 22 22 8 0 116.028 -4.116 0.017 -0.052 0.300 N2 C1 #1 C3 8 22 22 0 116.028 -4.116 0.055 -0.170 0.300 C4 C1 #1 N2 4 22 8 0 117.126 -1.908 0.033 -0.048 0.300 N2 C1 #1 C4 8 22 4 0 117.126 -1.908 0.055 -0.079 0.300 C1 C2 #2 C7 22 22 4 0 116.878 -2.012 0.058 -0.089 0.300 C7 C2 #2 C1 4 22 22 0 116.878 -2.012 0.033 -0.050 0.300 C1 C2 #2 N4 22 22 8 0 119.193 -0.951 0.058 -0.042 0.300 N4 C2 #2 C1 8 22 22 0 119.193 -0.951 0.055 -0.039 0.300 C3 C2 #2 C7 22 22 4 0 115.599 -3.291 0.017 -0.042 0.300 C7 C2 #2 C3 4 22 22 0 115.599 -3.291 0.033 -0.082 0.300 C3 C2 #2 N4 22 22 8 0 116.025 -4.119 0.017 -0.052 0.300 N4 C2 #2 C3 8 22 22 0 116.025 -4.119 0.055 -0.170 0.300 C7 C2 #2 N4 4 22 8 0 117.127 -1.907 0.033 -0.048 0.300 N4 C2 #2 C7 8 22 4 0 117.127 -1.907 0.055 -0.079 0.300 C1 C3 #3 H1 22 22 5 0 118.298 0.423 0.017 0.002 0.108 H1 C3 #3 C1 5 22 22 0 118.298 0.423 0.003 0.001 0.181 C1 C3 #3 H2 22 22 5 0 118.435 0.560 0.017 0.003 0.108 H2 C3 #3 C1 5 22 22 0 118.435 0.560 0.003 0.001 0.181 C2 C3 #3 H1 22 22 5 0 118.427 0.552 0.017 0.003 0.108 H1 C3 #3 C2 5 22 22 0 118.427 0.552 0.003 0.001 0.181 C2 C3 #3 H2 22 22 5 0 118.297 0.422 0.017 0.002 0.108 H2 C3 #3 C2 5 22 22 0 118.297 0.422 0.003 0.001 0.181 H1 C3 #3 H2 5 22 5 0 112.754 -2.184 0.003 -0.004 0.254 H2 C3 #3 H1 5 22 5 0 112.754 -2.184 0.003 -0.004 0.254 C1 N2 #6 C5 22 8 1 0 112.835 3.635 0.055 0.150 0.300 C5 N2 #6 C1 1 8 22 0 112.835 3.635 0.014 0.037 0.300 C1 N2 #6 C6 22 8 1 0 112.685 3.485 0.055 0.144 0.300 C6 N2 #6 C1 1 8 22 0 112.685 3.485 0.014 0.038 0.300 C5 N2 #6 C6 1 8 1 0 110.385 3.367 0.014 0.036 0.312 C6 N2 #6 C5 1 8 1 0 110.385 3.367 0.014 0.038 0.312 N2 C5 #7 H3 8 1 5 0 110.424 0.127 0.014 0.002 0.358 H3 C5 #7 N2 5 1 8 0 110.424 0.127 0.003 0.000 0.027 N2 C5 #7 H4 8 1 5 0 112.390 2.093 0.014 0.026 0.358 H4 C5 #7 N2 5 1 8 0 112.390 2.093 0.003 0.000 0.027 N2 C5 #7 H5 8 1 5 0 110.653 0.356 0.014 0.004 0.358 H5 C5 #7 N2 5 1 8 0 110.653 0.356 0.002 0.000 0.027 H3 C5 #7 H4 5 1 5 0 108.277 -0.559 0.003 0.000 0.115 H4 C5 #7 H3 5 1 5 0 108.277 -0.559 0.003 0.000 0.115 H3 C5 #7 H5 5 1 5 0 106.652 -2.184 0.003 -0.002 0.115 H5 C5 #7 H3 5 1 5 0 106.652 -2.184 0.002 -0.001 0.115 H4 C5 #7 H5 5 1 5 0 108.237 -0.599 0.003 0.000 0.115 H5 C5 #7 H4 5 1 5 0 108.237 -0.599 0.002 0.000 0.115 N2 C6 #8 H6 8 1 5 0 110.804 0.507 0.014 0.007 0.358 H6 C6 #8 N2 5 1 8 0 110.804 0.507 0.002 0.000 0.027 N2 C6 #8 H7 8 1 5 0 112.341 2.044 0.014 0.027 0.358 H7 C6 #8 N2 5 1 8 0 112.341 2.044 0.003 0.000 0.027 N2 C6 #8 H8 8 1 5 0 110.372 0.075 0.014 0.001 0.358 H8 C6 #8 N2 5 1 8 0 110.372 0.075 0.003 0.000 0.027 H6 C6 #8 H7 5 1 5 0 108.115 -0.721 0.002 0.000 0.115 H7 C6 #8 H6 5 1 5 0 108.115 -0.721 0.003 -0.001 0.115 H6 C6 #8 H8 5 1 5 0 106.725 -2.111 0.002 -0.001 0.115 H8 C6 #8 H6 5 1 5 0 106.725 -2.111 0.003 -0.002 0.115 H7 C6 #8 H8 5 1 5 0 108.279 -0.557 0.003 0.000 0.115 H8 C6 #8 H7 5 1 5 0 108.279 -0.557 0.003 0.000 0.115 C2 N4 #11 C8 22 8 1 0 112.682 3.482 0.055 0.144 0.300 C8 N4 #11 C2 1 8 22 0 112.682 3.482 0.014 0.038 0.300 C2 N4 #11 C9 22 8 1 0 112.839 3.639 0.055 0.151 0.300 C9 N4 #11 C2 1 8 22 0 112.839 3.639 0.014 0.037 0.300 C8 N4 #11 C9 1 8 1 0 110.385 3.367 0.014 0.038 0.312 C9 N4 #11 C8 1 8 1 0 110.385 3.367 0.014 0.036 0.312 N4 C8 #12 H9 8 1 5 0 112.343 2.046 0.014 0.027 0.358 H9 C8 #12 N4 5 1 8 0 112.343 2.046 0.003 0.000 0.027 N4 C8 #12 H10 8 1 5 0 110.369 0.072 0.014 0.001 0.358 H10 C8 #12 N4 5 1 8 0 110.369 0.072 0.003 0.000 0.027 N4 C8 #12 H11 8 1 5 0 110.800 0.503 0.014 0.007 0.358 H11 C8 #12 N4 5 1 8 0 110.800 0.503 0.002 0.000 0.027 H9 C8 #12 H10 5 1 5 0 108.274 -0.562 0.003 0.000 0.115 H10 C8 #12 H9 5 1 5 0 108.274 -0.562 0.003 0.000 0.115 H9 C8 #12 H11 5 1 5 0 108.114 -0.722 0.003 -0.001 0.115 H11 C8 #12 H9 5 1 5 0 108.114 -0.722 0.002 0.000 0.115 H10 C8 #12 H11 5 1 5 0 106.736 -2.100 0.003 -0.002 0.115 H11 C8 #12 H10 5 1 5 0 106.736 -2.100 0.002 -0.001 0.115 N4 C9 #13 H12 8 1 5 0 110.429 0.132 0.014 0.002 0.358 H12 C9 #13 N4 5 1 8 0 110.429 0.132 0.003 0.000 0.027 N4 C9 #13 H13 8 1 5 0 110.656 0.359 0.014 0.004 0.358 H13 C9 #13 N4 5 1 8 0 110.656 0.359 0.002 0.000 0.027 N4 C9 #13 H14 8 1 5 0 112.394 2.097 0.014 0.026 0.358 H14 C9 #13 N4 5 1 8 0 112.394 2.097 0.003 0.000 0.027 H12 C9 #13 H13 5 1 5 0 106.645 -2.191 0.003 -0.002 0.115 H13 C9 #13 H12 5 1 5 0 106.645 -2.191 0.002 -0.002 0.115 H12 C9 #13 H14 5 1 5 0 108.273 -0.563 0.003 0.000 0.115 H14 C9 #13 H12 5 1 5 0 108.273 -0.563 0.003 0.000 0.115 H13 C9 #13 H14 5 1 5 0 108.236 -0.600 0.002 0.000 0.115 H14 C9 #13 H13 5 1 5 0 108.236 -0.600 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3828 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N2 C5 C6 #8 22 8 1 1 -48.405 0.000 0.000 C1 N2 C6 C5 #7 22 8 1 1 48.334 0.000 0.000 C5 N2 C6 C1 #1 1 8 1 22 -47.332 0.000 0.000 C2 N4 C8 C9 #13 22 8 1 1 48.333 0.000 0.000 C2 N4 C9 C8 #12 22 8 1 1 -48.407 0.000 0.000 C8 N4 C9 C2 #2 1 8 1 22 47.332 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 H1 22 22 22 5 0 108.757 0.216 0.000 0.000 0.236 C1 C2 #2 C3 #3 H2 22 22 22 5 0 -108.971 0.217 0.000 0.000 0.236 C1 C2 #2 N4 #11 C8 22 22 8 1 0 -88.053 0.133 0.000 0.000 0.297 C1 C2 #2 N4 #11 C9 22 22 8 1 0 146.098 0.179 0.000 0.000 0.297 C1 C3 #3 C2 #2 C7 22 22 22 4 0 -107.302 0.211 0.000 0.000 0.236 C1 C3 #3 C2 #2 N4 22 22 22 8 0 109.893 0.220 0.000 0.000 0.236 C1 N2 #6 C5 #7 H3 22 8 1 5 0 -173.224 0.011 0.000 -0.300 0.500 C1 N2 #6 C5 #7 H4 22 8 1 5 0 65.755 -0.238 0.000 -0.300 0.500 C1 N2 #6 C5 #7 H5 22 8 1 5 0 -55.376 -0.196 0.000 -0.300 0.500 C1 N2 #6 C6 #8 H6 22 8 1 5 0 53.990 -0.184 0.000 -0.300 0.500 C1 N2 #6 C6 #8 H7 22 8 1 5 0 -67.057 -0.238 0.000 -0.300 0.500 C1 N2 #6 C6 #8 H8 22 8 1 5 0 171.990 0.016 0.000 -0.300 0.500 C2 C1 #1 C3 #3 H1 22 22 22 5 0 -108.962 0.217 0.000 0.000 0.236 C2 C1 #1 C3 #3 H2 22 22 22 5 0 108.754 0.216 0.000 0.000 0.236 C2 C1 #1 N2 #6 C5 22 22 8 1 0 146.101 0.179 0.000 0.000 0.297 C2 C1 #1 N2 #6 C6 22 22 8 1 0 -88.049 0.133 0.000 0.000 0.297 C2 C3 #3 C1 #1 C4 22 22 22 4 0 -107.302 0.211 0.000 0.000 0.236 C2 C3 #3 C1 #1 N2 22 22 22 8 0 109.891 0.220 0.000 0.000 0.236 C2 N4 #11 C8 #12 H9 22 8 1 5 0 -67.061 -0.238 0.000 -0.300 0.500 C2 N4 #11 C8 #12 H10 22 8 1 5 0 171.993 0.016 0.000 -0.300 0.500 C2 N4 #11 C8 #12 H11 22 8 1 5 0 53.983 -0.184 0.000 -0.300 0.500 C2 N4 #11 C9 #13 H12 22 8 1 5 0 -173.226 0.011 0.000 -0.300 0.500 C2 N4 #11 C9 #13 H13 22 8 1 5 0 -55.381 -0.196 0.000 -0.300 0.500 C2 N4 #11 C9 #13 H14 22 8 1 5 0 65.753 -0.238 0.000 -0.300 0.500 C3 C1 #1 C2 #2 C7 22 22 22 4 0 105.135 0.202 0.000 0.000 0.236 C3 C1 #1 C2 #2 N4 22 22 22 8 0 -104.551 0.199 0.000 0.000 0.236 C3 C1 #1 N2 #6 C5 22 22 8 1 0 78.559 0.065 0.000 0.000 0.297 C3 C1 #1 N2 #6 C6 22 22 8 1 0 -155.592 0.106 0.000 0.000 0.297 C3 C2 #2 C1 #1 C4 22 22 22 4 0 105.137 0.202 0.000 0.000 0.236 C3 C2 #2 C1 #1 N2 22 22 22 8 0 -104.558 0.199 0.000 0.000 0.236 C3 C2 #2 N4 #11 C8 22 22 8 1 0 -155.588 0.106 0.000 0.000 0.297 C3 C2 #2 N4 #11 C9 22 22 8 1 0 78.563 0.065 0.000 0.000 0.297 C4 C1 #1 C2 #2 C7 4 22 22 4 0 -149.728 0.120 0.000 0.000 0.236 C4 C1 #1 C2 #2 N4 4 22 22 8 0 0.585 0.236 0.000 0.000 0.236 C4 C1 #1 C3 #3 H1 4 22 22 5 0 143.736 0.156 0.000 0.000 0.236 C4 C1 #1 C3 #3 H2 4 22 22 5 0 1.451 0.236 0.000 0.000 0.236 C4 C1 #1 N2 #6 C5 4 22 8 1 0 -63.666 0.003 0.000 0.000 0.297 C4 C1 #1 N2 #6 C6 4 22 8 1 0 62.183 0.001 0.000 0.000 0.297 N2 C1 #1 C2 #2 C7 8 22 22 4 0 0.577 0.236 0.000 0.000 0.236 N2 C1 #1 C2 #2 N4 8 22 22 8 0 150.890 0.113 0.000 0.000 0.236 N2 C1 #1 C3 #3 H1 8 22 22 5 0 0.930 0.236 0.000 0.000 0.236 N2 C1 #1 C3 #3 H2 8 22 22 5 0 -141.355 0.170 0.000 0.000 0.236 C5 N2 #6 C6 #8 H6 1 8 1 5 0 -178.850 0.000 0.393 -0.385 0.562 C5 N2 #6 C6 #8 H7 1 8 1 5 0 60.103 0.005 0.393 -0.385 0.562 C5 N2 #6 C6 #8 H8 1 8 1 5 0 -60.849 -0.001 0.393 -0.385 0.562 C6 N2 #6 C5 #7 H3 1 8 1 5 0 59.699 0.009 0.393 -0.385 0.562 C6 N2 #6 C5 #7 H4 1 8 1 5 0 -61.322 -0.005 0.393 -0.385 0.562 C6 N2 #6 C5 #7 H5 1 8 1 5 0 177.547 0.002 0.393 -0.385 0.562 C7 C2 #2 C3 #3 H1 4 22 22 5 0 1.455 0.236 0.000 0.000 0.236 C7 C2 #2 C3 #3 H2 4 22 22 5 0 143.727 0.156 0.000 0.000 0.236 C7 C2 #2 N4 #11 C8 4 22 8 1 0 62.188 0.001 0.000 0.000 0.297 C7 C2 #2 N4 #11 C9 4 22 8 1 0 -63.661 0.003 0.000 0.000 0.297 N4 C2 #2 C3 #3 H1 8 22 22 5 0 -141.350 0.170 0.000 0.000 0.236 N4 C2 #2 C3 #3 H2 8 22 22 5 0 0.923 0.236 0.000 0.000 0.236 C8 N4 #11 C9 #13 H12 1 8 1 5 0 59.698 0.009 0.393 -0.385 0.562 C8 N4 #11 C9 #13 H13 1 8 1 5 0 177.543 0.002 0.393 -0.385 0.562 C8 N4 #11 C9 #13 H14 1 8 1 5 0 -61.323 -0.005 0.393 -0.385 0.562 C9 N4 #11 C8 #12 H9 1 8 1 5 0 60.101 0.005 0.393 -0.385 0.562 C9 N4 #11 C8 #12 H10 1 8 1 5 0 -60.844 -0.001 0.393 -0.385 0.562 C9 N4 #11 C8 #12 H11 1 8 1 5 0 -178.854 0.000 0.393 -0.385 0.562 TOTAL TORSION STRAIN ENERGY = 4.1644 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 55.075 16.023 43.007 -26.984 39.716 -0.664 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #5 C2 #2 3.620 -0.041 0.201 -0.242 -9.944 3.938 0.070 N1 #5 C3 #3 3.559 -0.023 0.246 -0.269 7.688 3.938 0.070 N2 #6 N1 #5 3.556 -0.014 0.276 -0.290 26.856 3.962 0.072 C5 #7 C2 #2 3.845 -0.066 0.099 -0.165 4.541 3.961 0.068 C5 #7 C3 #3 3.238 0.270 0.772 -0.502 -4.090 3.961 0.068 C5 #7 C4 #4 3.081 0.868 1.658 -0.790 9.710 4.053 0.067 C5 #7 N1 #5 3.870 -0.070 0.081 -0.150 -12.741 3.914 0.070 C6 #8 C2 #2 3.406 0.072 0.434 -0.362 5.118 3.961 0.068 C6 #8 C3 #3 3.815 -0.064 0.109 -0.173 -3.479 3.961 0.068 C6 #8 C4 #4 3.065 0.930 1.746 -0.816 9.758 4.053 0.067 C6 #8 N1 #5 3.856 -0.070 0.084 -0.154 -12.787 3.914 0.070 C7 #9 C4 #4 3.820 -0.040 0.194 -0.234 13.154 4.154 0.068 C7 #9 N2 #6 2.955 1.741 2.885 -1.144 -26.157 4.093 0.070 C7 #9 C5 #7 4.279 -0.061 0.033 -0.094 9.363 4.053 0.067 C7 #9 C6 #8 3.500 0.059 0.406 -0.347 11.417 4.053 0.067 N3 #10 C1 #1 3.620 -0.041 0.201 -0.242 -9.944 3.938 0.070 N3 #10 C3 #3 3.560 -0.023 0.246 -0.269 7.688 3.938 0.070 N3 #10 N2 #6 3.657 -0.046 0.196 -0.242 34.834 3.962 0.072 N3 #10 C6 #8 4.007 -0.068 0.052 -0.120 -12.311 3.914 0.070 N4 #11 C4 #4 2.955 1.741 2.885 -1.144 -26.157 4.093 0.070 N4 #11 N1 #5 3.657 -0.046 0.196 -0.242 34.834 3.962 0.072 N4 #11 N2 #6 3.965 -0.072 0.088 -0.160 30.220 4.028 0.072 N4 #11 C6 #8 4.485 -0.049 0.015 -0.064 -13.800 3.984 0.070 N4 #11 N3 #10 3.556 -0.014 0.276 -0.290 26.856 3.962 0.072 C8 #12 C1 #1 3.406 0.072 0.434 -0.362 5.118 3.961 0.068 C8 #12 C3 #3 3.815 -0.064 0.109 -0.173 -3.479 3.961 0.068 C8 #12 C4 #4 3.500 0.059 0.406 -0.347 11.417 4.053 0.067 C8 #12 N1 #5 4.007 -0.068 0.052 -0.120 -12.312 3.914 0.070 C8 #12 N2 #6 4.485 -0.049 0.015 -0.064 -13.800 3.984 0.070 C8 #12 C6 #8 4.532 -0.043 0.011 -0.054 5.284 3.938 0.068 C8 #12 C7 #9 3.065 0.930 1.746 -0.816 9.758 4.053 0.067 C8 #12 N3 #10 3.856 -0.070 0.084 -0.154 -12.787 3.914 0.070 C9 #13 C1 #1 3.845 -0.066 0.099 -0.165 4.541 3.961 0.068 C9 #13 C3 #3 3.238 0.270 0.772 -0.502 -4.090 3.961 0.068 C9 #13 C4 #4 4.279 -0.061 0.033 -0.094 9.363 4.053 0.067 C9 #13 C7 #9 3.081 0.868 1.658 -0.790 9.710 4.053 0.067 C9 #13 N3 #10 3.870 -0.070 0.081 -0.150 -12.741 3.914 0.070 H1 #14 C4 #4 3.428 -0.012 0.080 -0.092 3.237 3.763 0.025 H1 #14 N2 #6 2.724 0.490 0.870 -0.380 -6.267 3.667 0.028 H1 #14 C5 #7 3.187 0.003 0.127 -0.124 2.770 3.599 0.028 H1 #14 C7 #9 2.688 0.709 1.151 -0.442 4.113 3.763 0.025 H1 #14 N3 #10 3.482 -0.029 0.040 -0.069 -5.238 3.563 0.030 H1 #14 N4 #11 3.471 -0.024 0.055 -0.079 -4.937 3.667 0.028 H2 #15 C4 #4 2.688 0.709 1.151 -0.442 4.113 3.763 0.025 H2 #15 N1 #5 3.482 -0.029 0.040 -0.069 -5.238 3.563 0.030 H2 #15 N2 #6 3.471 -0.024 0.055 -0.079 -4.937 3.667 0.028 H2 #15 C7 #9 3.428 -0.012 0.080 -0.092 3.237 3.763 0.025 H2 #15 N4 #11 2.724 0.490 0.870 -0.380 -6.267 3.667 0.028 H2 #15 C9 #13 3.187 0.003 0.127 -0.124 2.770 3.599 0.028 H3 #16 C1 #1 3.429 -0.023 0.057 -0.080 0.000 3.633 0.027 H3 #16 C6 #8 2.660 0.527 0.924 -0.397 0.000 3.599 0.028 H4 #17 C1 #1 2.811 0.277 0.567 -0.289 0.000 3.633 0.027 H4 #17 C3 #3 3.757 -0.026 0.018 -0.044 0.000 3.633 0.027 H4 #17 C4 #4 2.859 0.329 0.627 -0.298 0.000 3.763 0.025 H4 #17 N1 #5 3.345 -0.024 0.066 -0.090 0.000 3.563 0.030 H4 #17 C6 #8 2.702 0.431 0.790 -0.359 0.000 3.599 0.028 H5 #18 C1 #1 2.704 0.472 0.844 -0.371 0.000 3.633 0.027 H5 #18 C2 #2 3.923 -0.023 0.010 -0.033 0.000 3.633 0.027 H5 #18 C3 #3 2.927 0.144 0.368 -0.223 0.000 3.633 0.027 H5 #18 C4 #4 3.381 -0.006 0.095 -0.101 0.000 3.763 0.025 H5 #18 C6 #8 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H5 #18 H1 #14 2.661 -0.004 0.085 -0.088 0.000 2.970 0.022 H6 #19 C1 #1 2.694 0.496 0.876 -0.380 0.000 3.633 0.027 H6 #19 C2 #2 3.129 0.027 0.172 -0.145 0.000 3.633 0.027 H6 #19 C4 #4 3.340 0.001 0.110 -0.109 0.000 3.763 0.025 H6 #19 C5 #7 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028 H6 #19 C7 #9 3.006 0.153 0.368 -0.215 0.000 3.763 0.025 H6 #19 N3 #10 3.412 -0.027 0.052 -0.079 0.000 3.563 0.030 H6 #19 C8 #12 3.832 -0.025 0.012 -0.037 0.000 3.599 0.028 H7 #20 C1 #1 2.819 0.266 0.550 -0.284 0.000 3.633 0.027 H7 #20 C4 #4 2.852 0.339 0.641 -0.302 0.000 3.763 0.025 H7 #20 N1 #5 3.338 -0.023 0.068 -0.091 0.000 3.563 0.030 H7 #20 C5 #7 2.692 0.453 0.820 -0.368 0.000 3.599 0.028 H7 #20 H3 #16 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022 H7 #20 H4 #17 2.525 0.034 0.158 -0.124 0.000 2.970 0.022 H8 #21 C1 #1 3.427 -0.023 0.057 -0.080 0.000 3.633 0.027 H8 #21 C5 #7 2.669 0.506 0.895 -0.389 0.000 3.599 0.028 H8 #21 H3 #16 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H8 #21 H4 #17 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #22 C2 #2 2.819 0.266 0.550 -0.284 0.000 3.633 0.027 H9 #22 C7 #9 2.852 0.339 0.640 -0.302 0.000 3.763 0.025 H9 #22 N3 #10 3.338 -0.023 0.068 -0.091 0.000 3.563 0.030 H9 #22 C9 #13 2.692 0.453 0.820 -0.368 0.000 3.599 0.028 H10 #23 C2 #2 3.427 -0.023 0.057 -0.080 0.000 3.633 0.027 H10 #23 C9 #13 2.669 0.507 0.896 -0.389 0.000 3.599 0.028 H11 #24 C1 #1 3.129 0.027 0.172 -0.145 0.000 3.633 0.027 H11 #24 C2 #2 2.694 0.496 0.877 -0.381 0.000 3.633 0.027 H11 #24 C4 #4 3.006 0.153 0.368 -0.215 0.000 3.763 0.025 H11 #24 N1 #5 3.412 -0.027 0.052 -0.079 0.000 3.563 0.030 H11 #24 C6 #8 3.832 -0.025 0.012 -0.037 0.000 3.599 0.028 H11 #24 C7 #9 3.340 0.001 0.110 -0.109 0.000 3.763 0.025 H11 #24 C9 #13 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028 H12 #25 C2 #2 3.429 -0.023 0.057 -0.080 0.000 3.633 0.027 H12 #25 C8 #12 2.660 0.527 0.924 -0.397 0.000 3.599 0.028 H12 #25 H9 #22 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022 H12 #25 H10 #23 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H13 #26 C1 #1 3.923 -0.023 0.010 -0.033 0.000 3.633 0.027 H13 #26 C2 #2 2.704 0.472 0.843 -0.371 0.000 3.633 0.027 H13 #26 C3 #3 2.927 0.144 0.368 -0.223 0.000 3.633 0.027 H13 #26 C7 #9 3.381 -0.006 0.095 -0.101 0.000 3.763 0.025 H13 #26 C8 #12 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H13 #26 H2 #15 2.661 -0.004 0.085 -0.088 0.000 2.970 0.022 H14 #27 C2 #2 2.811 0.277 0.567 -0.289 0.000 3.633 0.027 H14 #27 C3 #3 3.757 -0.026 0.018 -0.044 0.000 3.633 0.027 H14 #27 C7 #9 2.859 0.329 0.626 -0.298 0.000 3.763 0.025 H14 #27 N3 #10 3.345 -0.024 0.066 -0.090 0.000 3.563 0.030 H14 #27 C8 #12 2.702 0.431 0.790 -0.359 0.000 3.599 0.028 H14 #27 H9 #22 2.525 0.034 0.158 -0.124 0.000 2.970 0.022 H14 #27 H10 #23 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-BENZIMIDAZOLESULFONIC ACID MONOHYDRATE 981051415 New Structure Name/Conformational Index: GERCUB RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 9 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO3 C1 #2 CIM+ C2 #3 C5 C3 #4 C5 C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB N1 #9 NIM+ N2 #10 NIM+ O1 #11 O3S O2 #12 O3S O3 #13 O3S H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HIM+ H6 #19 HIM+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 C1 #2 80 C2 #3 78 C3 #4 78 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 N1 #9 81 N2 #10 81 O1 #11 32 O2 #12 32 O3 #13 32 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 36 H6 #19 36 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 N1 #9 0.500 N2 #10 0.500 O1 #11 -0.333 O2 #12 -0.333 O3 #13 -0.333 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.476 C1 #2 0.774 C2 #3 0.309 C3 #4 0.309 C4 #5 -0.109 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.109 N1 #9 -0.700 N2 #10 -0.700 O1 #11 -0.817 O2 #12 -0.817 O3 #13 -0.817 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.450 H6 #19 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 108.97949 Bond Stretching 4.07506 Angle Bending 13.56279 Out-of-Plane Bending 0.00000 Stretch-Bend -1.96902 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 24.70358 vdW Attraction -13.68536 Net vdW 11.01822 Electrostatic 82.29243 RMS gradient = 3.71E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 18 80 0 1.782 1.702 0.080 1.647 4.150 S1 #1 O1 #11 18 32 0 1.462 1.450 0.012 0.109 10.748 S1 #1 O2 #12 18 32 0 1.462 1.450 0.012 0.111 10.748 S1 #1 O3 #13 18 32 0 1.465 1.450 0.015 0.168 10.748 C1 #2 N1 #9 80 81 0 1.343 1.335 0.008 0.037 8.237 C1 #2 N2 #10 80 81 0 1.344 1.335 0.009 0.043 8.237 C2 #3 C3 #4 78 78 0 1.407 1.374 0.033 0.421 5.573 C2 #3 C7 #8 78 37 0 1.389 1.375 0.014 0.091 6.719 C2 #3 N1 #9 78 81 0 1.370 1.381 -0.011 0.043 5.046 C3 #4 C4 #5 78 37 0 1.389 1.375 0.014 0.089 6.719 C3 #4 N2 #10 78 81 0 1.367 1.381 -0.014 0.070 5.046 C4 #5 C5 #6 37 37 0 1.404 1.374 0.030 0.332 5.573 C4 #5 H1 #14 37 5 0 1.083 1.084 -0.001 0.001 5.306 C5 #6 C6 #7 37 37 0 1.412 1.374 0.038 0.542 5.573 C5 #6 H2 #15 37 5 0 1.091 1.084 0.007 0.016 5.306 C6 #7 C7 #8 37 37 0 1.404 1.374 0.030 0.334 5.573 C6 #7 H3 #16 37 5 0 1.091 1.084 0.007 0.016 5.306 C7 #8 H4 #17 37 5 0 1.083 1.084 -0.001 0.001 5.306 N1 #9 H5 #18 81 36 0 1.016 1.016 0.000 0.000 6.980 N2 #10 H6 #19 81 36 0 1.019 1.016 0.003 0.005 6.980 TOTAL BOND STRAIN ENERGY = 4.0751 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 O1 80 18 32 0 103.828 110.401 -6.573 1.387 1.400 C1 S1 #1 O2 80 18 32 0 103.828 110.401 -6.573 1.387 1.400 C1 S1 #1 O3 80 18 32 0 102.849 110.401 -7.552 1.843 1.400 O1 S1 #1 O2 32 18 32 0 114.249 120.924 -6.675 1.604 1.569 O1 S1 #1 O3 32 18 32 0 114.964 120.924 -5.960 1.273 1.569 O2 S1 #1 O3 32 18 32 0 114.958 120.924 -5.966 1.275 1.569 S1 C1 #2 N1 18 80 81 0 126.814 120.869 5.945 0.766 1.032 S1 C1 #2 N2 18 80 81 0 125.067 120.869 4.198 0.387 1.032 N1 C1 #2 N2 81 80 81 0 108.119 108.609 -0.490 0.006 1.205 C3 C2 #3 C7 78 78 37 0 122.389 128.249 -5.860 0.629 0.803 C3 C2 #3 N1 78 78 81 0 106.349 105.130 1.219 0.042 1.302 C7 C2 #3 N1 37 78 81 0 131.261 128.714 2.547 0.121 0.864 C2 C3 #4 C4 78 78 37 0 122.438 128.249 -5.811 0.619 0.803 C2 C3 #4 N2 78 78 81 0 106.218 105.130 1.088 0.034 1.302 C4 C3 #4 N2 37 78 81 0 131.344 128.714 2.630 0.129 0.864 C3 C4 #5 C5 78 37 37 0 115.664 116.439 -0.775 0.013 0.974 C3 C4 #5 H1 78 37 5 0 121.654 119.432 2.222 0.060 0.563 C5 C4 #5 H1 37 37 5 0 122.682 120.571 2.111 0.054 0.563 C4 C5 #6 C6 37 37 37 0 121.913 119.977 1.936 0.054 0.669 C4 C5 #6 H2 37 37 5 0 119.103 120.571 -1.468 0.027 0.563 C6 C5 #6 H2 37 37 5 0 118.984 120.571 -1.587 0.031 0.563 C5 C6 #7 C7 37 37 37 0 121.922 119.977 1.945 0.055 0.669 C5 C6 #7 H3 37 37 5 0 118.971 120.571 -1.600 0.032 0.563 C7 C6 #7 H3 37 37 5 0 119.107 120.571 -1.464 0.027 0.563 C2 C7 #8 C6 78 37 37 0 115.674 116.439 -0.765 0.013 0.974 C2 C7 #8 H4 78 37 5 0 121.681 119.432 2.249 0.061 0.563 C6 C7 #8 H4 37 37 5 0 122.645 120.571 2.074 0.052 0.563 C1 N1 #9 C2 80 81 78 0 109.548 110.556 -1.008 0.021 0.957 C1 N1 #9 H5 80 81 36 0 120.364 124.787 -4.423 0.254 0.575 C2 N1 #9 H5 78 81 36 0 130.087 124.658 5.429 0.359 0.578 C1 N2 #10 C3 80 81 78 0 109.765 110.556 -0.791 0.013 0.957 C1 N2 #10 H6 80 81 36 0 119.088 124.787 -5.699 0.426 0.575 C3 N2 #10 H6 78 81 36 0 131.147 124.658 6.489 0.509 0.578 TOTAL ANGLE STRAIN ENERGY = 13.5628 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 O1 80 18 32 0 103.828 -6.573 0.080 -0.398 0.300 O1 S1 #1 C1 32 18 80 0 103.828 -6.573 0.012 -0.060 0.300 C1 S1 #1 O2 80 18 32 0 103.828 -6.573 0.080 -0.398 0.300 O2 S1 #1 C1 32 18 80 0 103.828 -6.573 0.012 -0.060 0.300 C1 S1 #1 O3 80 18 32 0 102.849 -7.552 0.080 -0.457 0.300 O3 S1 #1 C1 32 18 80 0 102.849 -7.552 0.015 -0.085 0.300 O1 S1 #1 O2 32 18 32 0 114.249 -6.675 0.012 -0.081 0.404 O2 S1 #1 O1 32 18 32 0 114.249 -6.675 0.012 -0.082 0.404 O1 S1 #1 O3 32 18 32 0 114.964 -5.960 0.012 -0.073 0.404 O3 S1 #1 O1 32 18 32 0 114.964 -5.960 0.015 -0.090 0.404 O2 S1 #1 O3 32 18 32 0 114.958 -5.966 0.012 -0.073 0.404 O3 S1 #1 O2 32 18 32 0 114.958 -5.966 0.015 -0.091 0.404 S1 C1 #2 N1 18 80 81 0 126.814 5.945 0.080 0.600 0.500 N1 C1 #2 S1 81 80 18 0 126.814 5.945 0.008 0.036 0.300 S1 C1 #2 N2 18 80 81 0 125.067 4.198 0.080 0.424 0.500 N2 C1 #2 S1 81 80 18 0 125.067 4.198 0.009 0.027 0.300 N1 C1 #2 N2 81 80 81 0 108.119 -0.490 0.008 -0.007 0.732 N2 C1 #2 N1 81 80 81 0 108.119 -0.490 0.009 -0.008 0.732 C3 C2 #3 C7 78 78 37 0 122.389 -5.860 0.033 -0.148 0.300 C7 C2 #3 C3 37 78 78 0 122.389 -5.860 0.014 -0.062 0.300 C3 C2 #3 N1 78 78 81 0 106.349 1.219 0.033 -0.041 -0.398 N1 C2 #3 C3 81 78 78 0 106.349 1.219 -0.011 -0.010 0.314 C7 C2 #3 N1 37 78 81 0 131.261 2.547 0.014 0.027 0.300 N1 C2 #3 C7 81 78 37 0 131.261 2.547 -0.011 -0.021 0.300 C2 C3 #4 C4 78 78 37 0 122.438 -5.811 0.033 -0.147 0.300 C4 C3 #4 C2 37 78 78 0 122.438 -5.811 0.014 -0.060 0.300 C2 C3 #4 N2 78 78 81 0 106.218 1.088 0.033 -0.036 -0.398 N2 C3 #4 C2 81 78 78 0 106.218 1.088 -0.014 -0.012 0.314 C4 C3 #4 N2 37 78 81 0 131.344 2.630 0.014 0.027 0.300 N2 C3 #4 C4 81 78 37 0 131.344 2.630 -0.014 -0.027 0.300 C3 C4 #5 C5 78 37 37 0 115.664 -0.775 0.014 -0.008 0.300 C5 C4 #5 C3 37 37 78 0 115.664 -0.775 0.030 -0.017 0.300 C3 C4 #5 H1 78 37 5 0 121.654 2.222 0.014 0.023 0.300 H1 C4 #5 C3 5 37 78 0 121.654 2.222 -0.001 -0.001 0.100 C5 C4 #5 H1 37 37 5 0 122.682 2.111 0.030 0.039 0.250 H1 C4 #5 C5 5 37 37 0 122.682 2.111 -0.001 -0.002 0.279 C4 C5 #6 C6 37 37 37 0 121.913 1.936 0.030 -0.059 -0.411 C6 C5 #6 C4 37 37 37 0 121.913 1.936 0.038 -0.076 -0.411 C4 C5 #6 H2 37 37 5 0 119.103 -1.468 0.030 -0.027 0.250 H2 C5 #6 C4 5 37 37 0 119.103 -1.468 0.007 -0.007 0.279 C6 C5 #6 H2 37 37 5 0 118.984 -1.587 0.038 -0.038 0.250 H2 C5 #6 C6 5 37 37 0 118.984 -1.587 0.007 -0.007 0.279 C5 C6 #7 C7 37 37 37 0 121.922 1.945 0.038 -0.077 -0.411 C7 C6 #7 C5 37 37 37 0 121.922 1.945 0.030 -0.060 -0.411 C5 C6 #7 H3 37 37 5 0 118.971 -1.600 0.038 -0.038 0.250 H3 C6 #7 C5 5 37 37 0 118.971 -1.600 0.007 -0.007 0.279 C7 C6 #7 H3 37 37 5 0 119.107 -1.464 0.030 -0.027 0.250 H3 C6 #7 C7 5 37 37 0 119.107 -1.464 0.007 -0.007 0.279 C2 C7 #8 C6 78 37 37 0 115.674 -0.765 0.014 -0.008 0.300 C6 C7 #8 C2 37 37 78 0 115.674 -0.765 0.030 -0.017 0.300 C2 C7 #8 H4 78 37 5 0 121.681 2.249 0.014 0.024 0.300 H4 C7 #8 C2 5 37 78 0 121.681 2.249 -0.001 -0.001 0.100 C6 C7 #8 H4 37 37 5 0 122.645 2.074 0.030 0.039 0.250 H4 C7 #8 C6 5 37 37 0 122.645 2.074 -0.001 -0.002 0.279 C1 N1 #9 C2 80 81 78 0 109.548 -1.008 0.008 -0.008 0.419 C2 N1 #9 C1 78 81 80 0 109.548 -1.008 -0.011 0.010 0.366 C1 N1 #9 H5 80 81 36 0 120.364 -4.423 0.008 -0.037 0.422 H5 N1 #9 C1 36 81 80 0 120.364 -4.423 0.000 0.000 0.018 C2 N1 #9 H5 78 81 36 0 130.087 5.429 -0.011 -0.054 0.368 H5 N1 #9 C2 36 81 78 0 130.087 5.429 0.000 0.000 0.021 C1 N2 #10 C3 80 81 78 0 109.765 -0.791 0.009 -0.007 0.419 C3 N2 #10 C1 78 81 80 0 109.765 -0.791 -0.014 0.010 0.366 C1 N2 #10 H6 80 81 36 0 119.088 -5.699 0.009 -0.052 0.422 H6 N2 #10 C1 36 81 80 0 119.088 -5.699 0.003 -0.001 0.018 C3 N2 #10 H6 78 81 36 0 131.147 6.489 -0.014 -0.082 0.368 H6 N2 #10 C3 36 81 78 0 131.147 6.489 0.003 0.001 0.021 TOTAL STRETCH-BEND STRAIN ENERGY = -1.9690 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 N1 N2 #10 18 80 81 81 0.000 0.000 0.080 S1 C1 N2 N1 #9 18 80 81 81 0.000 0.000 0.080 N1 C1 N2 S1 #1 81 80 81 18 0.000 0.000 0.080 C3 C2 C7 N1 #9 78 78 37 81 0.000 0.000 0.045 C3 C2 N1 C7 #8 78 78 81 37 0.000 0.000 0.045 C7 C2 N1 C3 #4 37 78 81 78 0.000 0.000 0.045 C2 C3 C4 N2 #10 78 78 37 81 0.000 0.000 0.045 C2 C3 N2 C4 #5 78 78 81 37 0.000 0.000 0.045 C4 C3 N2 C2 #3 37 78 81 78 0.000 0.000 0.045 C3 C4 C5 H1 #14 78 37 37 5 0.000 0.000 0.035 C3 C4 H1 C5 #6 78 37 5 37 0.000 0.000 0.035 C5 C4 H1 C3 #4 37 37 5 78 0.000 0.000 0.035 C4 C5 C6 H2 #15 37 37 37 5 0.000 0.000 0.015 C4 C5 H2 C6 #7 37 37 5 37 0.000 0.000 0.015 C6 C5 H2 C4 #5 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H3 #16 37 37 37 5 0.000 0.000 0.015 C5 C6 H3 C7 #8 37 37 5 37 0.000 0.000 0.015 C7 C6 H3 C5 #6 37 37 5 37 0.000 0.000 0.015 C2 C7 C6 H4 #17 78 37 37 5 0.000 0.000 0.035 C2 C7 H4 C6 #7 78 37 5 37 0.000 0.000 0.035 C6 C7 H4 C2 #3 37 37 5 78 0.000 0.000 0.035 C1 N1 C2 H5 #18 80 81 78 36 0.000 0.000 0.016 C1 N1 H5 C2 #3 80 81 36 78 0.000 0.000 0.016 C2 N1 H5 C1 #2 78 81 36 80 0.000 0.000 0.016 C1 N2 C3 H6 #19 80 81 78 36 0.000 0.000 0.016 C1 N2 H6 C3 #4 80 81 36 78 0.000 0.000 0.016 C3 N2 H6 C1 #2 78 81 36 80 0.000 0.000 0.016 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 N1 #9 C2 18 80 81 78 0 -179.997 0.000 0.000 4.000 0.000 S1 C1 #2 N1 #9 H5 18 80 81 36 0 -0.004 0.000 0.000 4.000 0.000 S1 C1 #2 N2 #10 C3 18 80 81 78 0 179.999 0.000 0.000 4.000 0.000 S1 C1 #2 N2 #10 H6 18 80 81 36 0 0.001 0.000 0.000 4.000 0.000 C1 N1 #9 C2 #3 C3 80 81 78 78 0 -0.005 0.000 0.000 4.000 0.000 C1 N1 #9 C2 #3 C7 80 81 78 37 0 -179.998 0.000 0.000 4.000 0.000 C1 N2 #10 C3 #4 C2 80 81 78 78 0 0.000 0.000 0.000 4.000 0.000 C1 N2 #10 C3 #4 C4 80 81 78 37 0 179.998 0.000 0.000 4.000 0.000 C2 C3 #4 C4 #5 C5 78 78 37 37 0 0.002 0.000 0.000 6.000 0.000 C2 C3 #4 C4 #5 H1 78 78 37 5 0 179.998 0.000 0.000 6.000 0.000 C2 C3 #4 N2 #10 H6 78 78 81 36 0 179.998 0.000 0.000 4.000 0.000 C2 C7 #8 C6 #7 C5 78 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C2 C7 #8 C6 #7 H3 78 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C2 N1 #9 C1 #2 N2 78 81 80 81 0 0.005 0.000 0.000 4.000 0.000 C3 C2 #3 C7 #8 C6 78 78 37 37 0 0.002 0.000 0.000 6.000 0.000 C3 C2 #3 C7 #8 H4 78 78 37 5 0 -179.999 0.000 0.000 6.000 0.000 C3 C2 #3 N1 #9 H5 78 78 81 36 0 -179.997 0.000 0.000 4.000 0.000 C3 C4 #5 C5 #6 C6 78 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C3 C4 #5 C5 #6 H2 78 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C3 N2 #10 C1 #2 N1 78 81 80 81 0 -0.003 0.000 0.000 4.000 0.000 C4 C3 #4 C2 #3 C7 37 78 78 37 0 -0.002 0.000 0.000 7.000 0.000 C4 C3 #4 C2 #3 N1 37 78 78 81 0 -179.996 0.000 0.000 7.000 0.000 C4 C3 #4 N2 #10 H6 37 78 81 36 0 -0.004 0.000 0.000 4.000 0.000 C4 C5 #6 C6 #7 C7 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 H3 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C5 C4 #5 C3 #4 N2 37 37 78 81 0 -179.997 0.000 0.000 6.000 0.000 C5 C6 #7 C7 #8 H4 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C6 C5 #6 C4 #5 H1 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C6 C7 #8 C2 #3 N1 37 37 78 81 0 179.995 0.000 0.000 6.000 0.000 C7 C2 #3 C3 #4 N2 37 78 78 81 0 179.997 0.000 0.000 7.000 0.000 C7 C2 #3 N1 #9 H5 37 78 81 36 0 0.010 0.000 0.000 4.000 0.000 C7 C6 #7 C5 #6 H2 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 N1 C1 #2 S1 #1 O1 81 80 18 32 0 59.875 0.000 0.000 0.000 0.000 N1 C1 #2 S1 #1 O2 81 80 18 32 0 -59.872 0.000 0.000 0.000 0.000 N1 C1 #2 S1 #1 O3 81 80 18 32 0 -179.996 0.000 0.000 0.000 0.000 N1 C1 #2 N2 #10 H6 81 80 81 36 0 179.999 0.000 0.000 4.000 0.000 N1 C2 #3 C3 #4 N2 81 78 78 81 0 0.003 0.000 0.000 7.000 0.000 N1 C2 #3 C7 #8 H4 81 78 37 5 0 -0.006 0.000 0.000 6.000 0.000 N2 C1 #2 S1 #1 O1 81 80 18 32 0 -120.127 0.000 0.000 0.000 0.000 N2 C1 #2 S1 #1 O2 81 80 18 32 0 120.126 0.000 0.000 0.000 0.000 N2 C1 #2 S1 #1 O3 81 80 18 32 0 0.002 0.000 0.000 0.000 0.000 N2 C1 #2 N1 #9 H5 81 80 81 36 0 179.998 0.000 0.000 4.000 0.000 N2 C3 #4 C4 #5 H1 81 78 37 5 0 0.000 0.000 0.000 6.000 0.000 H1 C4 #5 C5 #6 H2 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000 H2 C5 #6 C6 #7 H3 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 H3 C6 #7 C7 #8 H4 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 93.311 11.018 24.704 -13.685 82.292 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #3 S1 #1 3.952 -0.126 0.213 -0.339 28.380 4.100 0.133 C3 #4 S1 #1 3.943 -0.125 0.219 -0.344 28.448 4.100 0.133 C4 #5 C1 #2 3.581 0.012 0.308 -0.297 -5.787 4.055 0.066 C5 #6 C1 #2 4.522 -0.049 0.016 -0.065 -8.433 4.055 0.066 C5 #6 C2 #3 2.753 4.577 6.616 -2.039 -4.119 4.193 0.068 C6 #7 C1 #2 4.521 -0.049 0.016 -0.065 -8.434 4.055 0.066 C6 #7 C3 #4 2.752 4.587 6.628 -2.041 -4.120 4.193 0.068 C7 #8 C1 #2 3.580 0.012 0.309 -0.297 -5.788 4.055 0.066 C7 #8 C4 #5 2.896 2.763 4.239 -1.476 1.004 4.193 0.068 N1 #9 C4 #5 3.553 -0.007 0.259 -0.267 5.274 3.975 0.064 N1 #9 C5 #6 4.094 -0.062 0.044 -0.106 8.414 3.975 0.064 N1 #9 C6 #7 3.699 -0.047 0.159 -0.206 6.975 3.975 0.064 N2 #10 C5 #6 3.696 -0.046 0.161 -0.207 6.981 3.975 0.064 N2 #10 C6 #7 4.090 -0.062 0.045 -0.107 8.422 3.975 0.064 N2 #10 C7 #8 3.549 -0.006 0.263 -0.269 5.280 3.975 0.064 O1 #11 C2 #3 4.419 -0.047 0.015 -0.062 -18.750 3.955 0.064 O1 #11 N1 #9 3.203 0.026 0.372 -0.346 43.761 3.650 0.074 O1 #11 N2 #10 3.636 -0.074 0.078 -0.152 38.622 3.650 0.074 O2 #12 C2 #3 4.419 -0.047 0.015 -0.062 -18.750 3.955 0.064 O2 #12 N1 #9 3.204 0.026 0.372 -0.346 43.761 3.650 0.074 O2 #12 N2 #10 3.636 -0.074 0.078 -0.152 38.622 3.650 0.074 O3 #13 C3 #4 4.255 -0.055 0.025 -0.080 -19.465 3.955 0.064 O3 #13 N1 #9 3.841 -0.068 0.038 -0.106 36.593 3.650 0.074 O3 #13 N2 #10 2.899 0.498 1.159 -0.661 48.284 3.650 0.074 H1 #14 C2 #3 3.436 -0.009 0.085 -0.094 3.312 3.793 0.025 H1 #14 C6 #7 3.454 -0.011 0.079 -0.090 -1.599 3.793 0.025 H1 #14 C7 #8 3.979 -0.023 0.013 -0.036 -1.348 3.793 0.025 H1 #14 N2 #10 2.862 0.072 0.277 -0.204 -8.980 3.409 0.033 H2 #15 C2 #3 3.843 -0.024 0.021 -0.045 3.954 3.793 0.025 H2 #15 C3 #4 3.360 0.002 0.111 -0.108 3.385 3.793 0.025 H2 #15 C7 #8 3.435 -0.009 0.085 -0.094 -1.168 3.793 0.025 H2 #15 H1 #14 2.519 0.036 0.162 -0.126 2.181 2.970 0.022 H3 #16 C2 #3 3.360 0.002 0.110 -0.108 3.385 3.793 0.025 H3 #16 C3 #4 3.842 -0.024 0.021 -0.045 3.954 3.793 0.025 H3 #16 C4 #5 3.435 -0.009 0.085 -0.094 -1.168 3.793 0.025 H3 #16 H2 #15 2.469 0.060 0.204 -0.143 2.225 2.970 0.022 H4 #17 C3 #4 3.436 -0.009 0.085 -0.094 3.312 3.793 0.025 H4 #17 C4 #5 3.979 -0.023 0.013 -0.036 -1.348 3.793 0.025 H4 #17 C5 #6 3.454 -0.011 0.079 -0.090 -1.599 3.793 0.025 H4 #17 N1 #9 2.863 0.071 0.275 -0.204 -8.976 3.409 0.033 H4 #17 H3 #16 2.519 0.036 0.162 -0.126 2.182 2.970 0.022 H5 #18 S1 #1 2.976 -0.017 0.241 -0.258 54.669 3.305 0.065 H5 #18 C3 #4 3.223 -0.027 0.062 -0.089 10.581 3.403 0.031 H5 #18 C7 #8 2.953 0.023 0.180 -0.158 -4.069 3.403 0.031 H5 #18 N2 #10 3.132 -0.036 0.038 -0.074 -24.653 3.146 0.036 H5 #18 H4 #17 2.928 -0.020 0.011 -0.031 7.526 2.792 0.021 H6 #19 S1 #1 2.919 0.011 0.304 -0.292 55.719 3.305 0.065 H6 #19 C2 #3 3.225 -0.027 0.062 -0.089 10.575 3.403 0.031 H6 #19 C4 #5 2.968 0.017 0.170 -0.153 -4.048 3.403 0.031 H6 #19 N1 #9 3.129 -0.036 0.039 -0.075 -24.681 3.146 0.036 H6 #19 O3 #13 2.506 -0.019 0.018 -0.036 -47.747 2.494 0.019 H6 #19 H1 #14 2.946 -0.019 0.011 -0.030 7.481 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: THIAMINE PICRATE (METABOLIC CATALYZING ACTIVITY) 981051415 New Structure Name/Conformational Index: GESCIQ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C1 #2 C5A N1 #3 N5B+ C2 #4 C5B C3 #5 CR C4 #6 C5A C5 #7 CR C6 #8 CR O1 #9 OR C7 #10 CR N2 #11 NPYD C8 #12 CB C9 #13 CR N3 #14 NPYD C10 #15 CB N4 #16 NC=N C11 #17 CB C12 #18 CB H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HOR H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HNCN H14 #32 HNCN H15 #33 HC H16 #34 HC H17 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C1 #2 63 N1 #3 81 C2 #4 64 C3 #5 1 C4 #6 63 C5 #7 1 C6 #8 1 O1 #9 6 C7 #10 1 N2 #11 38 C8 #12 37 C9 #13 1 N3 #14 38 C10 #15 37 N4 #16 40 C11 #17 37 C12 #18 37 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 21 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 28 H14 #32 28 H15 #33 5 H16 #34 5 H17 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 N1 #3 1.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 O1 #9 0.000 C7 #10 0.000 N2 #11 0.000 C8 #12 0.000 C9 #13 0.000 N3 #14 0.000 C10 #15 0.000 N4 #16 0.000 C11 #17 0.000 C12 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C1 #2 0.224 N1 #3 -0.181 C2 #4 0.152 C3 #5 0.181 C4 #6 -0.140 C5 #7 0.180 C6 #8 0.280 O1 #9 -0.680 C7 #10 0.657 N2 #11 -0.620 C8 #12 0.477 C9 #13 0.143 N3 #14 -0.620 C10 #15 0.410 N4 #16 -0.900 C11 #17 -0.143 C12 #18 0.160 H1 #19 0.150 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.400 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.400 H14 #32 0.400 H15 #33 0.150 H16 #34 0.000 H17 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -29.47459 Bond Stretching 1.37385 Angle Bending 7.33045 Out-of-Plane Bending 0.90817 Stretch-Bend 0.73236 Bond Torsion Rotatable Bonds 5.65640 Ring Bonds 0.20642 Total Torsion 5.86282 Nonbonded vdW Repulsion 61.02506 vdW Attraction -36.05067 Net vdW 24.97439 Electrostatic -70.65663 RMS gradient = 3.05E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 44 63 0 1.707 1.717 -0.010 0.028 3.589 S1 #1 C4 #6 44 63 0 1.717 1.717 0.000 0.000 3.589 C1 #2 N1 #3 63 81 0 1.323 1.316 0.007 0.030 7.778 C1 #2 H1 #19 63 5 0 1.083 1.080 0.003 0.005 5.531 N1 #3 C2 #4 81 64 0 1.396 1.381 0.015 0.087 5.824 N1 #3 C7 #10 81 1 0 1.473 1.441 0.032 0.317 4.512 C2 #4 C3 #5 64 1 0 1.486 1.469 0.017 0.088 4.518 C2 #4 C4 #6 64 63 0 1.385 1.377 0.008 0.032 7.118 C3 #5 H2 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #5 H3 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #5 H4 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #6 C5 #7 63 1 0 1.505 1.471 0.034 0.354 4.481 C5 #7 C6 #8 1 1 0 1.529 1.508 0.021 0.132 4.258 C5 #7 H5 #23 1 5 0 1.097 1.093 0.004 0.004 4.766 C5 #7 H6 #24 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #8 O1 #9 1 6 0 1.426 1.418 0.008 0.021 5.047 C6 #8 H7 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #8 H8 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 O1 #9 H9 #27 6 21 0 0.976 0.972 0.004 0.009 7.794 C7 #10 C11 #17 1 37 0 1.494 1.486 0.008 0.020 4.957 C7 #10 H16 #34 1 5 0 1.098 1.093 0.005 0.009 4.766 C7 #10 H17 #35 1 5 0 1.095 1.093 0.002 0.001 4.766 N2 #11 C8 #12 38 37 0 1.342 1.333 0.009 0.035 5.737 N2 #11 C12 #18 38 37 0 1.342 1.333 0.009 0.029 5.737 C8 #12 C9 #13 37 1 0 1.497 1.486 0.011 0.040 4.957 C8 #12 N3 #14 37 38 0 1.344 1.333 0.011 0.051 5.737 C9 #13 H10 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #13 H11 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #13 H12 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 N3 #14 C10 #15 38 37 0 1.336 1.333 0.003 0.003 5.737 C10 #15 N4 #16 37 40 0 1.394 1.398 -0.004 0.007 6.168 C10 #15 C11 #17 37 37 0 1.381 1.374 0.007 0.019 5.573 N4 #16 H13 #31 40 28 0 1.025 1.018 0.007 0.025 6.576 N4 #16 H14 #32 40 28 0 1.017 1.018 -0.001 0.000 6.576 C11 #17 C12 #18 37 37 0 1.381 1.374 0.007 0.018 5.573 C12 #18 H15 #33 37 5 0 1.087 1.084 0.003 0.002 5.306 TOTAL BOND STRAIN ENERGY = 1.3739 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 91.859 88.495 3.364 0.475 1.962 S1 C1 #2 N1 44 63 81 0 111.581 108.400 3.181 0.277 1.278 S1 C1 #2 H1 44 63 5 0 123.066 126.141 -3.075 0.083 0.393 N1 C1 #2 H1 81 63 5 0 125.352 124.000 1.352 0.023 0.588 C1 N1 #3 C2 63 81 64 0 114.570 114.945 -0.375 0.003 1.115 C1 N1 #3 C7 63 81 1 0 120.404 120.129 0.275 0.002 0.996 C2 N1 #3 C7 64 81 1 0 124.966 119.970 4.996 0.517 0.978 N1 C2 #4 C3 81 64 1 0 120.319 114.735 5.584 0.690 1.050 N1 C2 #4 C4 81 64 63 0 111.702 110.895 0.807 0.017 1.164 C3 C2 #4 C4 1 64 63 0 127.979 128.041 -0.062 0.000 0.776 C2 C3 #5 H2 64 1 5 0 111.704 110.457 1.247 0.021 0.622 C2 C3 #5 H3 64 1 5 0 111.313 110.457 0.856 0.010 0.622 C2 C3 #5 H4 64 1 5 0 110.526 110.457 0.069 0.000 0.622 H2 C3 #5 H3 5 1 5 0 106.864 108.836 -1.972 0.045 0.516 H2 C3 #5 H4 5 1 5 0 106.709 108.836 -2.127 0.052 0.516 H3 C3 #5 H4 5 1 5 0 109.552 108.836 0.716 0.006 0.516 S1 C4 #6 C2 44 63 64 0 110.260 108.480 1.780 0.059 0.853 S1 C4 #6 C5 44 63 1 0 120.304 122.101 -1.797 0.065 0.902 C2 C4 #6 C5 64 63 1 0 129.429 131.378 -1.949 0.062 0.737 C4 C5 #7 C6 63 1 1 0 111.843 110.058 1.785 0.069 1.006 C4 C5 #7 H5 63 1 5 0 110.348 110.467 -0.119 0.000 0.621 C4 C5 #7 H6 63 1 5 0 108.796 110.467 -1.671 0.038 0.621 C6 C5 #7 H5 1 1 5 0 109.441 110.549 -1.108 0.017 0.636 C6 C5 #7 H6 1 1 5 0 109.543 110.549 -1.006 0.014 0.636 H5 C5 #7 H6 5 1 5 0 106.732 108.836 -2.104 0.051 0.516 C5 C6 #8 O1 1 1 6 0 109.890 108.133 1.757 0.066 0.992 C5 C6 #8 H7 1 1 5 0 109.783 110.549 -0.766 0.008 0.636 C5 C6 #8 H8 1 1 5 0 111.559 110.549 1.010 0.014 0.636 O1 C6 #8 H7 6 1 5 0 108.341 108.577 -0.236 0.001 0.781 O1 C6 #8 H8 6 1 5 0 108.380 108.577 -0.197 0.001 0.781 H7 C6 #8 H8 5 1 5 0 108.814 108.836 -0.022 0.000 0.516 C6 O1 #9 H9 1 6 21 0 106.662 106.503 0.159 0.000 0.793 N1 C7 #10 C11 81 1 37 0 111.218 107.040 4.178 0.437 1.176 N1 C7 #10 H16 81 1 5 0 109.529 107.870 1.659 0.043 0.721 N1 C7 #10 H17 81 1 5 0 108.335 107.870 0.465 0.003 0.721 C11 C7 #10 H16 37 1 5 0 108.751 109.491 -0.740 0.008 0.627 C11 C7 #10 H17 37 1 5 0 113.474 109.491 3.983 0.212 0.627 H16 C7 #10 H17 5 1 5 0 105.329 108.836 -3.507 0.143 0.516 C8 N2 #11 C12 37 38 37 0 116.648 115.406 1.242 0.036 1.085 N2 C8 #12 C9 38 37 1 0 118.080 118.432 -0.352 0.003 0.992 N2 C8 #12 N3 38 37 38 0 123.861 128.938 -5.077 0.424 0.725 C9 C8 #12 N3 1 37 38 0 118.015 118.432 -0.417 0.004 0.992 C8 C9 #13 H10 37 1 5 0 110.581 109.491 1.090 0.016 0.627 C8 C9 #13 H11 37 1 5 0 110.574 109.491 1.083 0.016 0.627 C8 C9 #13 H12 37 1 5 0 109.678 109.491 0.187 0.000 0.627 H10 C9 #13 H11 5 1 5 0 108.261 108.836 -0.575 0.004 0.516 H10 C9 #13 H12 5 1 5 0 108.850 108.836 0.014 0.000 0.516 H11 C9 #13 H12 5 1 5 0 108.849 108.836 0.013 0.000 0.516 C8 N3 #14 C10 37 38 37 0 117.600 115.406 2.194 0.113 1.085 N3 C10 #15 N4 38 37 40 0 114.921 123.755 -8.834 1.860 1.024 N3 C10 #15 C11 38 37 37 0 123.134 126.139 -3.005 0.120 0.596 N4 C10 #15 C11 40 37 37 0 121.944 121.633 0.311 0.002 1.045 C10 N4 #16 H13 37 40 28 0 105.431 110.288 -4.857 0.354 0.662 C10 N4 #16 H14 37 40 28 0 111.905 110.288 1.617 0.038 0.662 H13 N4 #16 H14 28 40 28 0 107.050 109.160 -2.110 0.055 0.560 C7 C11 #17 C10 1 37 37 0 123.037 120.419 2.618 0.118 0.803 C7 C11 #17 C12 1 37 37 0 122.140 120.419 1.721 0.052 0.803 C10 C11 #17 C12 37 37 37 0 114.814 119.977 -5.163 0.405 0.669 N2 C12 #18 C11 38 37 37 0 123.880 126.139 -2.259 0.068 0.596 N2 C12 #18 H15 38 37 5 0 113.575 115.588 -2.013 0.062 0.693 C11 C12 #18 H15 37 37 5 0 122.544 120.571 1.973 0.047 0.563 TOTAL ANGLE STRAIN ENERGY = 7.3304 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 91.859 3.364 -0.010 -0.052 0.591 C4 S1 #1 C1 63 44 63 0 91.859 3.364 0.000 -0.002 0.591 S1 C1 #2 N1 44 63 81 0 111.581 3.181 -0.010 -0.041 0.500 N1 C1 #2 S1 81 63 44 0 111.581 3.181 0.007 0.018 0.300 S1 C1 #2 H1 44 63 5 0 123.066 -3.075 -0.010 0.036 0.446 H1 C1 #2 S1 5 63 44 0 123.066 -3.075 0.003 0.000 -0.015 N1 C1 #2 H1 81 63 5 0 125.352 1.352 0.007 0.008 0.300 H1 C1 #2 N1 5 63 81 0 125.352 1.352 0.003 0.001 0.100 C1 N1 #3 C2 63 81 64 0 114.570 -0.375 0.007 -0.002 0.300 C2 N1 #3 C1 64 81 63 0 114.570 -0.375 0.015 -0.004 0.300 C1 N1 #3 C7 63 81 1 0 120.404 0.275 0.007 0.002 0.300 C7 N1 #3 C1 1 81 63 0 120.404 0.275 0.032 0.007 0.300 C2 N1 #3 C7 64 81 1 0 124.966 4.996 0.015 0.055 0.300 C7 N1 #3 C2 1 81 64 0 124.966 4.996 0.032 0.122 0.300 N1 C2 #4 C3 81 64 1 0 120.319 5.584 0.015 0.061 0.300 C3 C2 #4 N1 1 64 81 0 120.319 5.584 0.017 0.070 0.300 N1 C2 #4 C4 81 64 63 0 111.702 0.807 0.015 0.009 0.300 C4 C2 #4 N1 63 64 81 0 111.702 0.807 0.008 0.005 0.300 C3 C2 #4 C4 1 64 63 0 127.979 -0.062 0.017 -0.001 0.300 C4 C2 #4 C3 63 64 1 0 127.979 -0.062 0.008 0.000 0.300 C2 C3 #5 H2 64 1 5 0 111.704 1.247 0.017 0.016 0.300 H2 C3 #5 C2 5 1 64 0 111.704 1.247 0.001 0.000 0.100 C2 C3 #5 H3 64 1 5 0 111.313 0.856 0.017 0.011 0.300 H3 C3 #5 C2 5 1 64 0 111.313 0.856 0.000 0.000 0.100 C2 C3 #5 H4 64 1 5 0 110.526 0.069 0.017 0.001 0.300 H4 C3 #5 C2 5 1 64 0 110.526 0.069 0.000 0.000 0.100 H2 C3 #5 H3 5 1 5 0 106.864 -1.972 0.001 0.000 0.115 H3 C3 #5 H2 5 1 5 0 106.864 -1.972 0.000 0.000 0.115 H2 C3 #5 H4 5 1 5 0 106.709 -2.127 0.001 0.000 0.115 H4 C3 #5 H2 5 1 5 0 106.709 -2.127 0.000 0.000 0.115 H3 C3 #5 H4 5 1 5 0 109.552 0.716 0.000 0.000 0.115 H4 C3 #5 H3 5 1 5 0 109.552 0.716 0.000 0.000 0.115 S1 C4 #6 C2 44 63 64 0 110.260 1.780 0.000 -0.001 0.581 C2 C4 #6 S1 64 63 44 0 110.260 1.780 0.008 0.015 0.426 S1 C4 #6 C5 44 63 1 0 120.304 -1.797 0.000 0.001 0.500 C5 C4 #6 S1 1 63 44 0 120.304 -1.797 0.034 -0.046 0.300 C2 C4 #6 C5 64 63 1 0 129.429 -1.949 0.008 -0.012 0.300 C5 C4 #6 C2 1 63 64 0 129.429 -1.949 0.034 -0.050 0.300 C4 C5 #7 C6 63 1 1 0 111.843 1.785 0.034 0.046 0.300 C6 C5 #7 C4 1 1 63 0 111.843 1.785 0.021 0.028 0.300 C4 C5 #7 H5 63 1 5 0 110.348 -0.119 0.034 -0.003 0.300 H5 C5 #7 C4 5 1 63 0 110.348 -0.119 0.004 0.000 0.100 C4 C5 #7 H6 63 1 5 0 108.796 -1.671 0.034 -0.043 0.300 H6 C5 #7 C4 5 1 63 0 108.796 -1.671 0.004 -0.002 0.100 C6 C5 #7 H5 1 1 5 0 109.441 -1.108 0.021 -0.013 0.227 H5 C5 #7 C6 5 1 1 0 109.441 -1.108 0.004 -0.001 0.070 C6 C5 #7 H6 1 1 5 0 109.543 -1.006 0.021 -0.012 0.227 H6 C5 #7 C6 5 1 1 0 109.543 -1.006 0.004 -0.001 0.070 H5 C5 #7 H6 5 1 5 0 106.732 -2.104 0.004 -0.002 0.115 H6 C5 #7 H5 5 1 5 0 106.732 -2.104 0.004 -0.002 0.115 C5 C6 #8 O1 1 1 6 0 109.890 1.757 0.021 0.016 0.173 O1 C6 #8 C5 6 1 1 0 109.890 1.757 0.008 0.014 0.417 C5 C6 #8 H7 1 1 5 0 109.783 -0.766 0.021 -0.009 0.227 H7 C6 #8 C5 5 1 1 0 109.783 -0.766 0.002 0.000 0.070 C5 C6 #8 H8 1 1 5 0 111.559 1.010 0.021 0.012 0.227 H8 C6 #8 C5 5 1 1 0 111.559 1.010 0.002 0.000 0.070 O1 C6 #8 H7 6 1 5 0 108.341 -0.236 0.008 -0.002 0.436 H7 C6 #8 O1 5 1 6 0 108.341 -0.236 0.002 0.000 0.013 O1 C6 #8 H8 6 1 5 0 108.380 -0.197 0.008 -0.002 0.436 H8 C6 #8 O1 5 1 6 0 108.380 -0.197 0.002 0.000 0.013 H7 C6 #8 H8 5 1 5 0 108.814 -0.022 0.002 0.000 0.115 H8 C6 #8 H7 5 1 5 0 108.814 -0.022 0.002 0.000 0.115 C6 O1 #9 H9 1 6 21 0 106.662 0.159 0.008 0.001 0.256 H9 O1 #9 C6 21 6 1 0 106.662 0.159 0.004 0.000 0.143 N1 C7 #10 C11 81 1 37 0 111.218 4.178 0.032 0.102 0.300 C11 C7 #10 N1 37 1 81 0 111.218 4.178 0.008 0.024 0.300 N1 C7 #10 H16 81 1 5 0 109.529 1.659 0.032 0.040 0.300 H16 C7 #10 N1 5 1 81 0 109.529 1.659 0.005 0.002 0.100 N1 C7 #10 H17 81 1 5 0 108.335 0.465 0.032 0.011 0.300 H17 C7 #10 N1 5 1 81 0 108.335 0.465 0.002 0.000 0.100 C11 C7 #10 H16 37 1 5 0 108.751 -0.740 0.008 -0.004 0.287 H16 C7 #10 C11 5 1 37 0 108.751 -0.740 0.005 -0.001 0.074 C11 C7 #10 H17 37 1 5 0 113.474 3.983 0.008 0.022 0.287 H17 C7 #10 C11 5 1 37 0 113.474 3.983 0.002 0.001 0.074 H16 C7 #10 H17 5 1 5 0 105.329 -3.507 0.005 -0.005 0.115 H17 C7 #10 H16 5 1 5 0 105.329 -3.507 0.002 -0.002 0.115 C8 N2 #11 C12 37 38 37 0 116.648 1.242 0.009 -0.010 -0.342 C12 N2 #11 C8 37 38 37 0 116.648 1.242 0.009 -0.009 -0.342 N2 C8 #12 C9 38 37 1 0 118.080 -0.352 0.009 -0.002 0.300 C9 C8 #12 N2 1 37 38 0 118.080 -0.352 0.011 -0.003 0.300 N2 C8 #12 N3 38 37 38 0 123.861 -5.077 0.009 0.061 -0.516 N3 C8 #12 N2 38 37 38 0 123.861 -5.077 0.011 0.074 -0.516 C9 C8 #12 N3 1 37 38 0 118.015 -0.417 0.011 -0.003 0.300 N3 C8 #12 C9 38 37 1 0 118.015 -0.417 0.011 -0.004 0.300 C8 C9 #13 H10 37 1 5 0 110.581 1.090 0.011 0.008 0.287 H10 C9 #13 C8 5 1 37 0 110.581 1.090 0.001 0.000 0.074 C8 C9 #13 H11 37 1 5 0 110.574 1.083 0.011 0.008 0.287 H11 C9 #13 C8 5 1 37 0 110.574 1.083 0.001 0.000 0.074 C8 C9 #13 H12 37 1 5 0 109.678 0.187 0.011 0.001 0.287 H12 C9 #13 C8 5 1 37 0 109.678 0.187 0.001 0.000 0.074 H10 C9 #13 H11 5 1 5 0 108.261 -0.575 0.001 0.000 0.115 H11 C9 #13 H10 5 1 5 0 108.261 -0.575 0.001 0.000 0.115 H10 C9 #13 H12 5 1 5 0 108.850 0.014 0.001 0.000 0.115 H12 C9 #13 H10 5 1 5 0 108.850 0.014 0.001 0.000 0.115 H11 C9 #13 H12 5 1 5 0 108.849 0.013 0.001 0.000 0.115 H12 C9 #13 H11 5 1 5 0 108.849 0.013 0.001 0.000 0.115 C8 N3 #14 C10 37 38 37 0 117.600 2.194 0.011 -0.021 -0.342 C10 N3 #14 C8 37 38 37 0 117.600 2.194 0.003 -0.005 -0.342 N3 C10 #15 N4 38 37 40 0 114.921 -8.834 0.003 -0.018 0.300 N4 C10 #15 N3 40 37 38 0 114.921 -8.834 -0.004 0.026 0.300 N3 C10 #15 C11 38 37 37 0 123.134 -3.005 0.003 0.010 -0.466 C11 C10 #15 N3 37 37 38 0 123.134 -3.005 0.007 0.022 -0.424 N4 C10 #15 C11 40 37 37 0 121.944 0.311 -0.004 -0.003 0.901 C11 C10 #15 N4 37 37 40 0 121.944 0.311 0.007 0.002 0.429 C10 N4 #16 H13 37 40 28 0 105.431 -4.857 -0.004 0.020 0.423 H13 N4 #16 C10 28 40 37 0 105.431 -4.857 0.007 -0.017 0.186 C10 N4 #16 H14 37 40 28 0 111.905 1.617 -0.004 -0.007 0.423 H14 N4 #16 C10 28 40 37 0 111.905 1.617 -0.001 -0.001 0.186 H13 N4 #16 H14 28 40 28 0 107.050 -2.110 0.007 -0.004 0.094 H14 N4 #16 H13 28 40 28 0 107.050 -2.110 -0.001 0.000 0.094 C7 C11 #17 C10 1 37 37 0 123.037 2.618 0.008 0.024 0.485 C10 C11 #17 C7 37 37 1 0 123.037 2.618 0.007 0.014 0.311 C7 C11 #17 C12 1 37 37 0 122.140 1.721 0.008 0.016 0.485 C12 C11 #17 C7 37 37 1 0 122.140 1.721 0.007 0.009 0.311 C10 C11 #17 C12 37 37 37 0 114.814 -5.163 0.007 0.036 -0.411 C12 C11 #17 C10 37 37 37 0 114.814 -5.163 0.007 0.036 -0.411 N2 C12 #18 C11 38 37 37 0 123.880 -2.259 0.009 0.023 -0.466 C11 C12 #18 N2 37 37 38 0 123.880 -2.259 0.007 0.016 -0.424 N2 C12 #18 H15 38 37 5 0 113.575 -2.013 0.009 -0.017 0.389 H15 C12 #18 N2 5 37 38 0 113.575 -2.013 0.003 -0.003 0.267 C11 C12 #18 H15 37 37 5 0 122.544 1.973 0.007 0.008 0.250 H15 C12 #18 C11 5 37 37 0 122.544 1.973 0.003 0.004 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7324 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 N1 H1 #19 44 63 81 5 -0.347 0.000 0.050 S1 C1 H1 N1 #3 44 63 5 81 0.385 0.000 0.050 N1 C1 H1 S1 #1 81 63 5 44 -0.396 0.000 0.050 C1 N1 C2 C7 #10 63 81 64 1 2.290 0.003 0.025 C1 N1 C7 C2 #4 63 81 1 64 -2.415 0.003 0.025 C2 N1 C7 C1 #2 64 81 1 63 2.542 0.004 0.025 N1 C2 C3 C4 #6 81 64 1 63 -0.132 0.000 0.040 N1 C2 C4 C3 #5 81 64 63 1 0.123 0.000 0.040 C3 C2 C4 N1 #3 1 64 63 81 -0.144 0.000 0.040 S1 C4 C2 C5 #7 44 63 64 1 -0.752 0.001 0.050 S1 C4 C5 C2 #4 44 63 1 64 0.817 0.001 0.050 C2 C4 C5 S1 #1 64 63 1 44 -0.913 0.001 0.050 N2 C8 C9 N3 #14 38 37 1 38 -2.059 0.003 0.035 N2 C8 N3 C9 #13 38 37 38 1 2.187 0.004 0.035 C9 C8 N3 N2 #11 1 37 38 38 -2.057 0.003 0.035 N3 C10 N4 C11 #17 38 37 40 37 0.317 0.000 0.035 N3 C10 C11 N4 #16 38 37 37 40 -0.343 0.000 0.035 N4 C10 C11 N3 #14 40 37 37 38 0.338 0.000 0.035 C10 N4 H13 H14 #32 37 40 28 28 -56.480 0.280 0.004 C10 N4 H14 H13 #31 37 40 28 28 60.018 0.316 0.004 H13 N4 H14 C10 #15 28 40 28 37 -57.202 0.287 0.004 C7 C11 C10 C12 #18 1 37 37 37 -1.009 0.001 0.040 C7 C11 C12 C10 #15 1 37 37 37 0.999 0.001 0.040 C10 C11 C12 C7 #10 37 37 37 1 -0.932 0.001 0.040 N2 C12 C11 H15 #33 38 37 37 5 0.328 0.000 0.046 N2 C12 H15 C11 #17 38 37 5 37 -0.297 0.000 0.046 C11 C12 H15 N2 #11 37 37 5 38 0.323 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.9082 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 N1 #3 C2 44 63 81 64 0 -1.840 0.006 0.000 6.000 0.000 S1 C1 #2 N1 #3 C7 44 63 81 1 0 -179.184 0.001 0.000 6.000 0.000 S1 C4 #6 C2 #4 N1 44 63 64 81 0 -0.016 0.000 0.000 7.000 0.000 S1 C4 #6 C2 #4 C3 44 63 64 1 0 179.829 0.000 0.000 7.000 0.000 S1 C4 #6 C5 #7 C6 44 63 1 1 0 -91.100 0.000 0.000 0.000 0.000 S1 C4 #6 C5 #7 H5 44 63 1 5 0 30.980 0.000 0.000 0.000 0.000 S1 C4 #6 C5 #7 H6 44 63 1 5 0 147.761 0.000 0.000 0.000 0.000 C1 S1 #1 C4 #6 C2 63 44 63 64 0 -0.833 0.001 0.000 7.000 0.000 C1 S1 #1 C4 #6 C5 63 44 63 1 0 178.297 0.006 0.000 7.000 0.000 C1 N1 #3 C2 #4 C3 63 81 64 1 0 -178.649 0.003 0.000 6.000 0.000 C1 N1 #3 C2 #4 C4 63 81 64 63 0 1.209 0.003 0.000 6.000 0.000 C1 N1 #3 C7 #10 C11 63 81 1 37 0 -104.624 0.000 0.000 0.000 0.000 C1 N1 #3 C7 #10 H16 63 81 1 5 0 15.614 0.000 0.000 0.000 0.000 C1 N1 #3 C7 #10 H17 63 81 1 5 0 130.009 0.000 0.000 0.000 0.000 N1 C1 #2 S1 #1 C4 81 63 44 63 0 1.527 0.005 0.000 7.000 0.000 N1 C2 #4 C3 #5 H2 81 64 1 5 0 171.845 0.000 0.000 0.000 0.000 N1 C2 #4 C3 #5 H3 81 64 1 5 0 52.476 0.000 0.000 0.000 0.000 N1 C2 #4 C3 #5 H4 81 64 1 5 0 -69.506 0.000 0.000 0.000 0.000 N1 C2 #4 C4 #6 C5 81 64 63 1 0 -179.042 0.002 0.000 7.000 0.000 N1 C7 #10 C11 #17 C10 81 1 37 37 0 -118.864 0.200 0.000 0.000 0.200 N1 C7 #10 C11 #17 C12 81 1 37 37 0 59.944 0.000 0.000 0.000 0.200 C2 N1 #3 C1 #2 H1 64 81 63 5 0 178.586 0.004 0.000 6.000 0.000 C2 N1 #3 C7 #10 C11 64 81 1 37 0 78.323 0.000 0.000 0.000 0.000 C2 N1 #3 C7 #10 H16 64 81 1 5 0 -161.439 0.000 0.000 0.000 0.000 C2 N1 #3 C7 #10 H17 64 81 1 5 0 -47.044 0.000 0.000 0.000 0.000 C2 C4 #6 C5 #7 C6 64 63 1 1 0 87.842 0.000 0.000 0.000 0.000 C2 C4 #6 C5 #7 H5 64 63 1 5 0 -150.078 0.000 0.000 0.000 0.000 C2 C4 #6 C5 #7 H6 64 63 1 5 0 -33.297 0.000 0.000 0.000 0.000 C3 C2 #4 N1 #3 C7 1 64 81 1 0 -1.443 0.004 0.000 6.000 0.000 C3 C2 #4 C4 #6 C5 1 64 63 1 0 0.802 0.001 0.000 7.000 0.000 C4 S1 #1 C1 #2 H1 63 44 63 5 0 -178.887 0.003 0.000 7.000 0.000 C4 C2 #4 N1 #3 C7 63 64 81 1 0 178.415 0.005 0.000 6.000 0.000 C4 C2 #4 C3 #5 H2 63 64 1 5 0 -7.988 0.000 0.000 0.000 0.000 C4 C2 #4 C3 #5 H3 63 64 1 5 0 -127.357 0.000 0.000 0.000 0.000 C4 C2 #4 C3 #5 H4 63 64 1 5 0 110.662 0.000 0.000 0.000 0.000 C4 C5 #7 C6 #8 O1 63 1 1 6 0 -61.975 0.001 0.000 0.000 0.300 C4 C5 #7 C6 #8 H7 63 1 1 5 0 178.963 0.000 0.000 0.000 0.300 C4 C5 #7 C6 #8 H8 63 1 1 5 0 58.257 0.001 0.000 0.000 0.300 C5 C6 #8 O1 #9 H9 1 1 6 21 0 -170.219 0.023 0.000 0.270 0.237 O1 C6 #8 C5 #7 H5 6 1 1 5 0 175.427 0.010 -0.654 1.072 0.279 O1 C6 #8 C5 #7 H6 6 1 1 5 0 58.730 0.287 -0.654 1.072 0.279 C7 N1 #3 C1 #2 H1 1 81 63 5 0 1.242 0.003 0.000 6.000 0.000 C7 C11 #17 C10 #15 N3 1 37 37 38 0 176.066 0.033 0.000 7.000 0.000 C7 C11 #17 C10 #15 N4 1 37 37 40 0 -3.530 0.027 0.000 7.000 0.000 C7 C11 #17 C12 #18 N2 1 37 37 38 0 -177.000 0.019 0.000 7.000 0.000 C7 C11 #17 C12 #18 H15 1 37 37 5 0 2.611 0.015 0.000 7.000 0.000 N2 C8 #12 C9 #13 H10 38 37 1 5 0 -31.094 0.094 0.000 0.000 0.200 N2 C8 #12 C9 #13 H11 38 37 1 5 0 -150.993 0.095 0.000 0.000 0.200 N2 C8 #12 C9 #13 H12 38 37 1 5 0 88.959 0.095 0.000 0.000 0.200 N2 C8 #12 N3 #14 C10 38 37 38 37 0 0.725 0.001 0.000 7.000 0.000 N2 C12 #18 C11 #17 C10 38 37 37 37 0 1.900 0.008 0.000 7.000 0.000 C8 N2 #11 C12 #18 C11 37 38 37 37 0 0.164 0.000 0.000 7.000 0.000 C8 N2 #11 C12 #18 H15 37 38 37 5 0 -179.478 0.001 0.000 7.000 0.000 C8 N3 #14 C10 #15 N4 37 38 37 40 0 -178.754 0.003 0.000 7.000 0.000 C8 N3 #14 C10 #15 C11 37 38 37 37 0 1.624 0.006 0.000 7.000 0.000 C9 C8 #12 N2 #11 C12 1 37 38 37 0 -179.102 0.002 0.000 7.000 0.000 C9 C8 #12 N3 #14 C10 1 37 38 37 0 178.247 0.007 0.000 7.000 0.000 N3 C8 #12 N2 #11 C12 38 37 38 37 0 -1.581 0.005 0.000 7.000 0.000 N3 C8 #12 C9 #13 H10 38 37 1 5 0 151.238 0.094 0.000 0.000 0.200 N3 C8 #12 C9 #13 H11 38 37 1 5 0 31.339 0.093 0.000 0.000 0.200 N3 C8 #12 C9 #13 H12 38 37 1 5 0 -88.709 0.093 0.000 0.000 0.200 N3 C10 #15 N4 #16 H13 38 37 40 28 0 -3.634 0.016 0.000 4.000 0.000 N3 C10 #15 N4 #16 H14 38 37 40 28 0 112.395 3.419 0.000 4.000 0.000 N3 C10 #15 C11 #17 C12 38 37 37 37 0 -2.822 0.017 0.000 7.000 0.000 C10 C11 #17 C7 #10 H16 37 37 1 5 0 120.439 0.079 0.000 -0.420 0.391 C10 C11 #17 C7 #10 H17 37 37 1 5 0 3.581 0.386 0.000 -0.420 0.391 C10 C11 #17 C12 #18 H15 37 37 37 5 0 -178.490 0.005 0.000 7.000 0.000 N4 C10 #15 C11 #17 C12 40 37 37 37 0 177.582 0.012 0.000 7.000 0.000 C11 C10 #15 N4 #16 H13 37 37 40 28 0 175.993 0.051 0.715 2.628 3.355 C11 C10 #15 N4 #16 H14 37 37 40 28 0 -67.978 2.894 0.715 2.628 3.355 C12 C11 #17 C7 #10 H16 37 37 1 5 0 -60.753 -0.320 0.000 -0.420 0.391 C12 C11 #17 C7 #10 H17 37 37 1 5 0 -177.611 0.001 0.000 -0.420 0.391 H5 C5 #7 C6 #8 H7 5 1 1 5 0 56.365 -0.737 0.284 -1.386 0.314 H5 C5 #7 C6 #8 H8 5 1 1 5 0 -64.341 -0.919 0.284 -1.386 0.314 H6 C5 #7 C6 #8 H7 5 1 1 5 0 -60.332 -0.834 0.284 -1.386 0.314 H6 C5 #7 C6 #8 H8 5 1 1 5 0 178.962 0.000 0.284 -1.386 0.314 H7 C6 #8 O1 #9 H9 5 1 6 21 0 -50.276 0.347 0.596 -0.276 0.346 H8 C6 #8 O1 #9 H9 5 1 6 21 0 67.640 0.189 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 5.8628 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -40.026 24.974 61.025 -36.051 -70.657 5.656 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 S1 #1 4.014 -0.120 0.214 -0.334 -0.887 4.180 0.128 C3 #5 C1 #2 3.667 -0.017 0.248 -0.265 2.717 4.075 0.067 C5 #7 C1 #2 3.929 -0.063 0.106 -0.169 2.524 4.075 0.067 C5 #7 N1 #3 3.770 -0.068 0.080 -0.149 -2.124 3.819 0.068 C5 #7 C3 #5 3.255 0.214 0.681 -0.467 2.455 3.938 0.068 C6 #8 S1 #1 3.597 0.132 0.813 -0.681 -1.530 4.180 0.128 C6 #8 C1 #2 4.698 -0.042 0.010 -0.052 4.386 4.075 0.067 C6 #8 C2 #4 3.431 0.136 0.544 -0.407 3.045 4.075 0.067 C6 #8 C3 #5 3.880 -0.068 0.082 -0.149 4.282 3.938 0.068 O1 #9 S1 #1 4.252 -0.108 0.064 -0.171 4.199 4.057 0.117 O1 #9 C2 #4 3.282 0.162 0.571 -0.408 -10.301 3.936 0.063 O1 #9 C3 #5 3.292 0.034 0.363 -0.329 -12.229 3.771 0.068 O1 #9 C4 #6 2.935 1.050 1.887 -0.837 7.942 3.936 0.063 C7 #10 S1 #1 3.929 -0.104 0.280 -0.384 -3.292 4.180 0.128 C7 #10 C3 #5 2.991 0.891 1.696 -0.805 9.746 3.938 0.068 C7 #10 C4 #6 3.714 -0.031 0.212 -0.244 -6.091 4.075 0.067 N2 #11 N1 #3 4.286 -0.045 0.011 -0.056 8.595 3.708 0.072 N2 #11 C7 #10 3.768 -0.068 0.088 -0.157 -26.592 3.843 0.069 C8 #12 C7 #10 4.206 -0.064 0.044 -0.108 24.444 4.075 0.067 N3 #14 C7 #10 3.764 -0.068 0.090 -0.158 -26.617 3.843 0.069 C10 #15 C1 #2 4.618 -0.053 0.019 -0.072 6.533 4.193 0.068 C10 #15 N1 #3 3.534 0.001 0.277 -0.277 -5.157 3.975 0.064 C10 #15 C2 #4 3.972 -0.059 0.134 -0.193 5.145 4.193 0.068 C10 #15 C3 #5 3.574 0.024 0.337 -0.313 6.800 4.075 0.067 C10 #15 N2 #11 2.712 3.188 4.778 -1.590 -22.922 3.995 0.065 C10 #15 C9 #13 3.658 -0.014 0.255 -0.269 3.952 4.075 0.067 N4 #16 N1 #3 3.992 -0.065 0.037 -0.101 13.384 3.791 0.071 N4 #16 C2 #4 4.226 -0.064 0.040 -0.104 -10.624 4.055 0.068 N4 #16 C3 #5 3.465 0.008 0.317 -0.309 -15.389 3.914 0.070 N4 #16 C7 #10 2.934 1.094 1.996 -0.902 -49.382 3.914 0.070 N4 #16 N2 #11 4.103 -0.061 0.028 -0.089 44.614 3.816 0.072 N4 #16 C8 #12 3.537 0.037 0.367 -0.331 -29.775 4.055 0.068 C11 #17 S1 #1 4.742 -0.102 0.036 -0.138 0.796 4.286 0.134 C11 #17 C1 #2 3.353 0.405 0.984 -0.578 -2.352 4.193 0.068 C11 #17 C2 #4 3.243 0.689 1.406 -0.717 -1.650 4.193 0.068 C11 #17 C3 #5 3.387 0.187 0.630 -0.443 -2.510 4.075 0.067 C11 #17 C4 #6 4.424 -0.062 0.034 -0.095 1.491 4.193 0.068 C11 #17 C8 #12 2.714 5.225 7.456 -2.231 -6.162 4.193 0.068 C11 #17 C9 #13 4.210 -0.064 0.044 -0.107 -1.605 4.075 0.067 C12 #18 S1 #1 4.814 -0.095 0.029 -0.125 -0.874 4.286 0.134 C12 #18 C1 #2 3.525 0.144 0.563 -0.419 3.329 4.193 0.068 C12 #18 N1 #3 3.045 0.752 1.476 -0.723 -2.331 3.975 0.064 C12 #18 C2 #4 3.898 -0.049 0.170 -0.218 2.045 4.193 0.068 C12 #18 C3 #5 4.314 -0.060 0.032 -0.092 2.204 4.075 0.067 C12 #18 C4 #6 4.802 -0.044 0.012 -0.056 -1.533 4.193 0.068 C12 #18 C9 #13 3.655 -0.013 0.258 -0.270 1.543 4.075 0.067 C12 #18 N3 #14 2.694 3.401 5.059 -1.657 -9.002 3.995 0.065 C12 #18 N4 #16 3.635 -0.012 0.265 -0.277 -9.733 4.055 0.068 H1 #19 C2 #4 3.322 0.010 0.126 -0.116 1.684 3.793 0.025 H1 #19 C4 #6 3.524 -0.017 0.062 -0.079 -1.463 3.793 0.025 H1 #19 C7 #10 2.724 0.388 0.729 -0.341 8.856 3.599 0.028 H1 #19 C11 #17 3.596 -0.021 0.048 -0.070 -1.961 3.793 0.025 H1 #19 C12 #18 3.582 -0.021 0.051 -0.071 2.194 3.793 0.025 H2 #20 S1 #1 4.401 -0.032 0.010 -0.042 0.000 3.929 0.044 H2 #20 N1 #3 3.412 -0.033 0.032 -0.065 0.000 3.409 0.033 H2 #20 C4 #6 2.747 0.590 0.986 -0.395 0.000 3.793 0.025 H2 #20 C5 #7 2.874 0.172 0.414 -0.242 0.000 3.599 0.028 H2 #20 C6 #8 3.335 -0.019 0.073 -0.092 0.000 3.599 0.028 H2 #20 O1 #9 2.679 0.185 0.472 -0.287 0.000 3.325 0.035 H3 #21 C1 #2 4.007 -0.022 0.012 -0.034 0.000 3.793 0.025 H3 #21 N1 #3 2.773 0.144 0.395 -0.251 0.000 3.409 0.033 H3 #21 C4 #6 3.326 0.009 0.125 -0.116 0.000 3.793 0.025 H3 #21 O1 #9 3.502 -0.032 0.018 -0.050 0.000 3.325 0.035 H3 #21 C7 #10 2.862 0.185 0.434 -0.249 0.000 3.599 0.028 H3 #21 C10 #15 3.510 -0.016 0.065 -0.081 0.000 3.793 0.025 H3 #21 N4 #16 3.027 0.047 0.218 -0.172 0.000 3.563 0.030 H3 #21 C11 #17 3.464 -0.012 0.077 -0.089 0.000 3.793 0.025 H4 #22 N1 #3 2.874 0.065 0.264 -0.199 0.000 3.409 0.033 H4 #22 C4 #6 3.230 0.036 0.176 -0.140 0.000 3.793 0.025 H4 #22 C7 #10 3.096 0.029 0.179 -0.150 0.000 3.599 0.028 H4 #22 N3 #14 3.631 -0.029 0.016 -0.046 0.000 3.450 0.032 H4 #22 C10 #15 2.909 0.282 0.557 -0.274 0.000 3.793 0.025 H4 #22 N4 #16 2.984 0.069 0.257 -0.188 0.000 3.563 0.030 H4 #22 C11 #17 2.975 0.202 0.439 -0.237 0.000 3.793 0.025 H4 #22 C12 #18 3.801 -0.025 0.024 -0.048 0.000 3.793 0.025 H5 #23 S1 #1 2.867 0.981 1.664 -0.684 0.000 3.929 0.044 H5 #23 C2 #4 3.429 -0.008 0.087 -0.095 0.000 3.793 0.025 H5 #23 O1 #9 3.360 -0.035 0.031 -0.066 0.000 3.325 0.035 H6 #24 S1 #1 3.647 -0.031 0.114 -0.145 0.000 3.929 0.044 H6 #24 C2 #4 2.804 0.460 0.807 -0.347 0.000 3.793 0.025 H6 #24 C3 #5 2.977 0.087 0.280 -0.193 0.000 3.599 0.028 H6 #24 O1 #9 2.664 0.204 0.502 -0.298 0.000 3.325 0.035 H6 #24 H2 #20 2.369 0.135 0.322 -0.187 0.000 2.970 0.022 H7 #25 C4 #6 3.456 -0.011 0.079 -0.090 0.000 3.793 0.025 H7 #25 H5 #23 2.466 0.062 0.207 -0.145 0.000 2.970 0.022 H7 #25 H6 #24 2.493 0.048 0.183 -0.135 0.000 2.970 0.022 H8 #26 S1 #1 3.344 0.067 0.320 -0.254 0.000 3.929 0.044 H8 #26 C2 #4 3.788 -0.025 0.025 -0.050 0.000 3.793 0.025 H8 #26 C4 #6 2.775 0.524 0.895 -0.371 0.000 3.793 0.025 H8 #26 H5 #23 2.543 0.026 0.145 -0.118 0.000 2.970 0.022 H8 #26 H6 #24 3.081 -0.020 0.013 -0.034 0.000 2.970 0.022 H9 #27 C5 #7 3.248 -0.033 0.037 -0.070 5.438 3.276 0.033 H9 #27 H7 #25 2.217 0.142 0.331 -0.189 0.000 2.792 0.021 H9 #27 H8 #26 2.328 0.055 0.193 -0.138 0.000 2.792 0.021 H10 #28 N2 #11 2.586 0.500 0.912 -0.412 0.000 3.450 0.032 H10 #28 N3 #14 3.302 -0.029 0.056 -0.085 0.000 3.450 0.032 H10 #28 C12 #18 3.902 -0.024 0.017 -0.041 0.000 3.793 0.025 H11 #29 N2 #11 3.300 -0.029 0.056 -0.085 0.000 3.450 0.032 H11 #29 N3 #14 2.587 0.497 0.909 -0.412 0.000 3.450 0.032 H11 #29 C10 #15 3.901 -0.024 0.017 -0.041 0.000 3.793 0.025 H12 #30 N2 #11 2.942 0.045 0.225 -0.180 0.000 3.450 0.032 H12 #30 N3 #14 2.940 0.046 0.226 -0.181 0.000 3.450 0.032 H13 #31 C8 #12 3.585 -0.029 0.016 -0.045 17.412 3.403 0.031 H13 #31 N3 #14 2.242 0.003 0.084 -0.080 -26.949 2.540 0.018 H13 #31 C11 #17 3.226 -0.027 0.062 -0.089 -4.364 3.403 0.031 H14 #32 C7 #10 3.021 -0.021 0.091 -0.112 28.434 3.276 0.033 H14 #32 C11 #17 2.776 0.131 0.366 -0.235 -5.059 3.403 0.031 H15 #33 S1 #1 4.294 -0.036 0.014 -0.050 -0.917 3.929 0.044 H15 #33 C1 #2 3.036 0.144 0.353 -0.208 3.615 3.793 0.025 H15 #33 N1 #3 2.989 0.013 0.167 -0.154 -2.967 3.409 0.033 H15 #33 C2 #4 3.998 -0.022 0.012 -0.035 1.870 3.793 0.025 H15 #33 C7 #10 2.782 0.287 0.585 -0.298 8.673 3.599 0.028 H15 #33 C8 #12 3.237 0.034 0.172 -0.138 5.416 3.793 0.025 H15 #33 C10 #15 3.344 0.005 0.117 -0.112 4.513 3.793 0.025 H15 #33 H1 #19 2.890 -0.021 0.030 -0.052 2.541 2.970 0.022 H16 #34 S1 #1 4.206 -0.039 0.018 -0.057 0.000 3.929 0.044 H16 #34 C1 #2 2.530 1.426 2.095 -0.668 0.000 3.793 0.025 H16 #34 C2 #4 3.405 -0.005 0.094 -0.099 0.000 3.793 0.025 H16 #34 C10 #15 3.225 0.038 0.179 -0.141 0.000 3.793 0.025 H16 #34 N4 #16 3.662 -0.029 0.021 -0.050 0.000 3.563 0.030 H16 #34 C12 #18 2.815 0.439 0.778 -0.339 0.000 3.793 0.025 H16 #34 H1 #19 2.374 0.130 0.314 -0.184 0.000 2.970 0.022 H16 #34 H15 #33 2.816 -0.019 0.042 -0.061 0.000 2.970 0.022 H17 #35 C1 #2 3.177 0.057 0.213 -0.155 0.000 3.793 0.025 H17 #35 C2 #4 2.760 0.558 0.942 -0.384 0.000 3.793 0.025 H17 #35 C3 #5 2.793 0.271 0.562 -0.290 0.000 3.599 0.028 H17 #35 C4 #6 4.032 -0.022 0.011 -0.033 0.000 3.793 0.025 H17 #35 C10 #15 2.688 0.760 1.215 -0.455 0.000 3.793 0.025 H17 #35 N4 #16 2.529 0.901 1.445 -0.544 0.000 3.563 0.030 H17 #35 C12 #18 3.438 -0.009 0.084 -0.093 0.000 3.793 0.025 H17 #35 H3 #21 2.273 0.255 0.499 -0.244 0.000 2.970 0.022 H17 #35 H4 #22 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022 H17 #35 H14 #32 2.468 0.003 0.097 -0.094 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1H-CYCLOPROPABENZENE (AT 120 DEG.K) 981051415 New Structure Name/Conformational Index: GESNIB RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CR3R H2 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC H71 #12 HC H7 #13 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 22 H2 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 H71 #12 5 H7 #13 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H71 #12 0.000 H7 #13 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.032 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.032 C7 #7 -0.136 H2 #8 0.150 H3 #9 0.150 H4 #10 0.150 H5 #11 0.150 H71 #12 0.100 H7 #13 0.100 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 67.12884 Bond Stretching 3.26332 Angle Bending 55.16036 Out-of-Plane Bending 0.00000 Stretch-Bend -4.19032 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00001 Total Torsion 0.00001 Nonbonded vdW Repulsion 23.22762 vdW Attraction -8.94306 Net vdW 14.28456 Electrostatic -1.38908 RMS gradient = 5.54E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.341 1.374 -0.033 0.479 5.573 C1 #1 C6 #6 37 37 0 1.346 1.374 -0.028 0.327 5.573 C1 #1 C7 #7 37 22 0 1.444 1.471 -0.027 0.253 4.481 C2 #2 C3 #3 37 37 0 1.401 1.374 0.027 0.279 5.573 C2 #2 H2 #8 37 5 0 1.081 1.084 -0.003 0.004 5.306 C3 #3 C4 #4 37 37 0 1.423 1.374 0.049 0.889 5.573 C3 #3 H3 #9 37 5 0 1.088 1.084 0.004 0.006 5.306 C4 #4 C5 #5 37 37 0 1.401 1.374 0.027 0.280 5.573 C4 #4 H4 #10 37 5 0 1.088 1.084 0.004 0.006 5.306 C5 #5 C6 #6 37 37 0 1.341 1.374 -0.033 0.479 5.573 C5 #5 H5 #11 37 5 0 1.081 1.084 -0.003 0.004 5.306 C6 #6 C7 #7 37 22 0 1.444 1.471 -0.027 0.253 4.481 C7 #7 H71 #12 22 5 0 1.084 1.082 0.002 0.002 5.191 C7 #7 H7 #13 22 5 0 1.084 1.082 0.002 0.002 5.191 TOTAL BOND STRAIN ENERGY = 3.2633 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 124.668 119.977 4.691 0.312 0.669 C2 C1 #1 C7 37 37 22 0 173.122 125.777 47.345 26.482 0.805 C6 C1 #1 C7 37 37 22 3 62.210 64.704 -2.494 0.021 0.152 C1 C2 #2 C3 37 37 37 0 114.218 119.977 -5.759 0.506 0.669 C1 C2 #2 H2 37 37 5 0 123.328 120.571 2.757 0.092 0.563 C3 C2 #2 H2 37 37 5 0 122.454 120.571 1.883 0.043 0.563 C2 C3 #3 C4 37 37 37 0 121.114 119.977 1.137 0.019 0.669 C2 C3 #3 H3 37 37 5 0 119.677 120.571 -0.894 0.010 0.563 C4 C3 #3 H3 37 37 5 0 119.209 120.571 -1.362 0.023 0.563 C3 C4 #4 C5 37 37 37 0 121.112 119.977 1.135 0.019 0.669 C3 C4 #4 H4 37 37 5 0 119.212 120.571 -1.359 0.023 0.563 C5 C4 #4 H4 37 37 5 0 119.677 120.571 -0.894 0.010 0.563 C4 C5 #5 C6 37 37 37 0 114.215 119.977 -5.762 0.506 0.669 C4 C5 #5 H5 37 37 5 0 122.456 120.571 1.885 0.043 0.563 C6 C5 #5 H5 37 37 5 0 123.328 120.571 2.757 0.092 0.563 C1 C6 #6 C5 37 37 37 0 124.673 119.977 4.696 0.313 0.669 C1 C6 #6 C7 37 37 22 3 62.210 64.704 -2.494 0.021 0.152 C5 C6 #6 C7 37 37 22 0 173.117 125.777 47.340 26.479 0.805 C1 C7 #7 C6 37 22 37 3 55.580 51.029 4.551 0.104 0.237 C1 C7 #7 H71 37 22 5 0 119.570 119.438 0.132 0.000 0.532 C1 C7 #7 H7 37 22 5 0 119.571 119.438 0.133 0.000 0.532 C6 C7 #7 H71 37 22 5 0 119.574 119.438 0.136 0.000 0.532 C6 C7 #7 H7 37 22 5 0 119.570 119.438 0.132 0.000 0.532 H71 C7 #7 H7 5 22 5 0 112.186 114.938 -2.752 0.041 0.242 TOTAL ANGLE STRAIN ENERGY = 55.1604 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 124.668 4.691 -0.033 0.162 -0.411 C6 C1 #1 C2 37 37 37 0 124.668 4.691 -0.028 0.135 -0.411 C2 C1 #1 C7 37 37 22 0 173.122 47.345 -0.033 -1.192 0.300 C7 C1 #1 C2 22 37 37 0 173.122 47.345 -0.027 -0.973 0.300 C6 C1 #1 C7 37 37 22 5 62.210 -2.494 -0.028 0.052 0.300 C7 C1 #1 C6 22 37 37 5 62.210 -2.494 -0.027 0.051 0.300 C1 C2 #2 C3 37 37 37 0 114.218 -5.759 -0.033 -0.199 -0.411 C3 C2 #2 C1 37 37 37 0 114.218 -5.759 0.027 0.161 -0.411 C1 C2 #2 H2 37 37 5 0 123.328 2.757 -0.033 -0.058 0.250 H2 C2 #2 C1 5 37 37 0 123.328 2.757 -0.003 -0.006 0.279 C3 C2 #2 H2 37 37 5 0 122.454 1.883 0.027 0.032 0.250 H2 C2 #2 C3 5 37 37 0 122.454 1.883 -0.003 -0.004 0.279 C2 C3 #3 C4 37 37 37 0 121.114 1.137 0.027 -0.032 -0.411 C4 C3 #3 C2 37 37 37 0 121.114 1.137 0.049 -0.058 -0.411 C2 C3 #3 H3 37 37 5 0 119.677 -0.894 0.027 -0.015 0.250 H3 C3 #3 C2 5 37 37 0 119.677 -0.894 0.004 -0.002 0.279 C4 C3 #3 H3 37 37 5 0 119.209 -1.362 0.049 -0.042 0.250 H3 C3 #3 C4 5 37 37 0 119.209 -1.362 0.004 -0.004 0.279 C3 C4 #4 C5 37 37 37 0 121.112 1.135 0.049 -0.058 -0.411 C5 C4 #4 C3 37 37 37 0 121.112 1.135 0.027 -0.032 -0.411 C3 C4 #4 H4 37 37 5 0 119.212 -1.359 0.049 -0.042 0.250 H4 C4 #4 C3 5 37 37 0 119.212 -1.359 0.004 -0.004 0.279 C5 C4 #4 H4 37 37 5 0 119.677 -0.894 0.027 -0.015 0.250 H4 C4 #4 C5 5 37 37 0 119.677 -0.894 0.004 -0.002 0.279 C4 C5 #5 C6 37 37 37 0 114.215 -5.762 0.027 0.162 -0.411 C6 C5 #5 C4 37 37 37 0 114.215 -5.762 -0.033 -0.199 -0.411 C4 C5 #5 H5 37 37 5 0 122.456 1.885 0.027 0.032 0.250 H5 C5 #5 C4 5 37 37 0 122.456 1.885 -0.003 -0.004 0.279 C6 C5 #5 H5 37 37 5 0 123.328 2.757 -0.033 -0.058 0.250 H5 C5 #5 C6 5 37 37 0 123.328 2.757 -0.003 -0.006 0.279 C1 C6 #6 C5 37 37 37 0 124.673 4.696 -0.028 0.135 -0.411 C5 C6 #6 C1 37 37 37 0 124.673 4.696 -0.033 0.162 -0.411 C1 C6 #6 C7 37 37 22 5 62.210 -2.494 -0.028 0.052 0.300 C7 C6 #6 C1 22 37 37 5 62.210 -2.494 -0.027 0.051 0.300 C5 C6 #6 C7 37 37 22 0 173.117 47.340 -0.033 -1.192 0.300 C7 C6 #6 C5 22 37 37 0 173.117 47.340 -0.027 -0.973 0.300 C1 C7 #7 C6 37 22 37 5 55.580 4.551 -0.027 -0.094 0.300 C6 C7 #7 C1 37 22 37 5 55.580 4.551 -0.027 -0.094 0.300 C1 C7 #7 H71 37 22 5 0 119.570 0.132 -0.027 -0.003 0.300 H71 C7 #7 C1 5 22 37 0 119.570 0.132 0.002 0.000 0.100 C1 C7 #7 H7 37 22 5 0 119.571 0.133 -0.027 -0.003 0.300 H7 C7 #7 C1 5 22 37 0 119.571 0.133 0.002 0.000 0.100 C6 C7 #7 H71 37 22 5 0 119.574 0.136 -0.027 -0.003 0.300 H71 C7 #7 C6 5 22 37 0 119.574 0.136 0.002 0.000 0.100 C6 C7 #7 H7 37 22 5 0 119.570 0.132 -0.027 -0.003 0.300 H7 C7 #7 C6 5 22 37 0 119.570 0.132 0.002 0.000 0.100 H71 C7 #7 H7 5 22 5 0 112.186 -2.752 0.002 -0.004 0.254 H7 C7 #7 H71 5 22 5 0 112.186 -2.752 0.002 -0.004 0.254 TOTAL STRETCH-BEND STRAIN ENERGY = -4.1903 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #7 37 37 37 22 0.000 0.000 0.035 C2 C1 C7 C6 #6 37 37 22 37 0.000 0.000 0.035 C6 C1 C7 C2 #2 37 37 22 37 0.000 0.000 0.035 C1 C2 C3 H2 #8 37 37 37 5 0.000 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 0.000 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H3 #9 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H4 #10 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #5 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #3 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #11 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #6 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #4 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 C7 #7 37 37 37 22 0.000 0.000 0.035 C1 C6 C7 C5 #5 37 37 22 37 0.000 0.000 0.035 C5 C6 C7 C1 #1 37 37 22 37 0.000 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C1 C6 #6 C7 #7 H71 37 37 22 5 0 -107.397 0.000 0.000 0.000 0.000 C1 C6 #6 C7 #7 H7 37 37 22 5 0 107.400 0.000 0.000 0.000 0.000 C1 C7 #7 C6 #6 C5 37 22 37 37 0 -179.986 0.000 0.000 0.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 C7 37 37 37 22 0 -179.995 0.000 0.000 7.000 0.000 C2 C1 #1 C7 #7 C6 37 37 22 37 0 179.963 0.000 0.000 0.000 0.000 C2 C1 #1 C7 #7 H71 37 37 22 5 0 -72.634 0.000 0.000 0.000 0.000 C2 C1 #1 C7 #7 H7 37 37 22 5 0 72.564 0.000 0.000 0.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C7 37 37 37 22 0 -179.966 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 H2 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 C7 37 37 37 22 0 179.989 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 H3 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C5 C6 #6 C1 #1 C7 37 37 37 22 0 179.998 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H71 37 37 22 5 0 72.617 0.000 0.000 0.000 0.000 C5 C6 #6 C7 #7 H7 37 37 22 5 0 -72.586 0.000 0.000 0.000 0.000 C6 C1 #1 C2 #2 H2 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C6 C1 #1 C7 #7 H71 37 37 22 5 0 107.404 0.000 0.000 0.000 0.000 C6 C1 #1 C7 #7 H7 37 37 22 5 0 -107.398 0.000 0.000 0.000 0.000 C6 C5 #5 C4 #4 H4 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C7 C1 #1 C2 #2 H2 22 37 37 5 0 0.041 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 H5 22 37 37 5 0 -0.018 0.000 0.000 7.000 0.000 H2 C2 #2 C3 #3 H3 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H3 C3 #3 C4 #4 H4 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H4 C4 #4 C5 #5 H5 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 12.895 14.285 23.228 -8.943 -1.389 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.687 5.724 8.101 -2.377 0.437 4.193 0.068 C5 #5 C2 #2 2.871 3.023 4.582 -1.560 1.918 4.193 0.068 C6 #6 C3 #3 2.687 5.725 8.102 -2.377 0.437 4.193 0.068 C7 #7 C3 #3 3.649 -0.003 0.280 -0.284 1.373 4.095 0.067 C7 #7 C4 #4 3.649 -0.003 0.280 -0.284 1.373 4.095 0.067 H2 #8 C4 #4 3.452 -0.011 0.080 -0.091 -1.600 3.793 0.025 H2 #8 C5 #5 3.952 -0.023 0.014 -0.038 -1.867 3.793 0.025 H2 #8 C6 #6 3.366 0.001 0.108 -0.107 -0.350 3.793 0.025 H2 #8 C7 #7 3.446 -0.024 0.054 -0.078 -1.453 3.633 0.027 H3 #9 C1 #1 3.301 0.015 0.136 -0.121 -0.357 3.793 0.025 H3 #9 C5 #5 3.434 -0.009 0.085 -0.094 -1.608 3.793 0.025 H3 #9 C6 #6 3.774 -0.025 0.026 -0.051 -0.417 3.793 0.025 H3 #9 H2 #8 2.520 0.036 0.161 -0.126 2.181 2.970 0.022 H4 #10 C1 #1 3.774 -0.025 0.026 -0.051 -0.417 3.793 0.025 H4 #10 C2 #2 3.434 -0.009 0.085 -0.094 -1.608 3.793 0.025 H4 #10 C6 #6 3.301 0.015 0.136 -0.121 -0.357 3.793 0.025 H4 #10 H3 #9 2.485 0.051 0.189 -0.137 2.210 2.970 0.022 H5 #11 C1 #1 3.366 0.001 0.108 -0.107 -0.350 3.793 0.025 H5 #11 C2 #2 3.952 -0.023 0.014 -0.038 -1.867 3.793 0.025 H5 #11 C3 #3 3.452 -0.011 0.080 -0.091 -1.600 3.793 0.025 H5 #11 C7 #7 3.446 -0.024 0.054 -0.078 -1.453 3.633 0.027 H5 #11 H4 #10 2.520 0.035 0.161 -0.126 2.180 2.970 0.022 H71 #12 C2 #2 3.432 -0.009 0.086 -0.094 -1.073 3.793 0.025 H71 #12 C5 #5 3.432 -0.009 0.086 -0.094 -1.073 3.793 0.025 H7 #13 C2 #2 3.432 -0.009 0.086 -0.094 -1.073 3.793 0.025 H7 #13 C5 #5 3.432 -0.009 0.086 -0.094 -1.073 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N-DIMETHYLTOLUENE-P-SULFONAMIDE 981051415 New Structure Name/Conformational Index: GESSUS RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NSO2 C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CR C8 #12 CR C9 #13 CR H2 #14 HC H3 #15 HC H5 #16 HC H6 #17 HC H71 #18 HC H72 #19 HC H73 #20 HC H81 #21 HC H82 #22 HC H83 #23 HC H91 #24 HC H92 #25 HC H93 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 43 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 1 C8 #12 1 C9 #13 1 H2 #14 5 H3 #15 5 H5 #16 5 H6 #17 5 H71 #18 5 H72 #19 5 H73 #20 5 H81 #21 5 H82 #22 5 H83 #23 5 H91 #24 5 H92 #25 5 H93 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H2 #14 0.000 H3 #15 0.000 H5 #16 0.000 H6 #17 0.000 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.447 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.849 C1 #5 -0.009 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.143 C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.143 C8 #12 0.356 C9 #13 0.356 H2 #14 0.150 H3 #15 0.150 H5 #16 0.150 H6 #17 0.150 H71 #18 0.000 H72 #19 0.000 H73 #20 0.000 H81 #21 0.000 H82 #22 0.000 H83 #23 0.000 H91 #24 0.000 H92 #25 0.000 H93 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -18.73024 Bond Stretching 1.52260 Angle Bending 3.09911 Out-of-Plane Bending 0.04142 Stretch-Bend 0.32879 Bond Torsion Rotatable Bonds -5.91820 Ring Bonds 0.11090 Total Torsion -5.80730 Nonbonded vdW Repulsion 47.41362 vdW Attraction -26.08261 Net vdW 21.33101 Electrostatic -39.24587 RMS gradient = 2.75E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.448 1.450 -0.002 0.003 10.748 S1 #1 O2 #3 18 32 0 1.448 1.450 -0.002 0.003 10.748 S1 #1 N1 #4 18 43 0 1.703 1.710 -0.007 0.012 3.301 S1 #1 C1 #5 18 37 0 1.781 1.770 0.011 0.030 3.281 N1 #4 C8 #12 43 1 0 1.473 1.472 0.001 0.000 3.971 N1 #4 C9 #13 43 1 0 1.473 1.472 0.001 0.000 3.971 C1 #5 C2 #6 37 37 0 1.397 1.374 0.023 0.206 5.573 C1 #5 C6 #10 37 37 0 1.397 1.374 0.023 0.209 5.573 C2 #6 C3 #7 37 37 0 1.396 1.374 0.022 0.184 5.573 C2 #6 H2 #14 37 5 0 1.088 1.084 0.004 0.005 5.306 C3 #7 C4 #8 37 37 0 1.402 1.374 0.028 0.290 5.573 C3 #7 H3 #15 37 5 0 1.088 1.084 0.004 0.007 5.306 C4 #8 C5 #9 37 37 0 1.402 1.374 0.028 0.292 5.573 C4 #8 C7 #11 37 1 0 1.501 1.486 0.015 0.079 4.957 C5 #9 C6 #10 37 37 0 1.396 1.374 0.022 0.182 5.573 C5 #9 H5 #16 37 5 0 1.088 1.084 0.004 0.007 5.306 C6 #10 H6 #17 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #11 H71 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #11 H72 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #11 H73 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #12 H81 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #12 H82 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #12 H83 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #13 H91 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #13 H92 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #13 H93 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.5226 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.946 120.924 0.022 0.000 1.569 O1 S1 #1 N1 32 18 43 0 108.232 108.548 -0.316 0.003 1.569 O1 S1 #1 C1 32 18 37 0 107.441 105.280 2.161 0.151 1.497 O2 S1 #1 N1 32 18 43 0 108.228 108.548 -0.320 0.004 1.569 O2 S1 #1 C1 32 18 37 0 107.437 105.280 2.157 0.150 1.497 N1 S1 #1 C1 43 18 37 0 103.146 99.200 3.946 0.470 1.416 S1 N1 #4 C8 18 43 1 0 116.848 115.011 1.837 0.082 1.116 S1 N1 #4 C9 18 43 1 0 116.852 115.011 1.841 0.082 1.116 C8 N1 #4 C9 1 43 1 0 113.199 110.353 2.846 0.193 1.109 S1 C1 #5 C2 18 37 37 0 119.670 113.991 5.679 0.699 1.029 S1 C1 #5 C6 18 37 37 0 119.670 113.991 5.679 0.699 1.029 C2 C1 #5 C6 37 37 37 0 120.581 119.977 0.604 0.005 0.669 C1 C2 #6 C3 37 37 37 0 119.546 119.977 -0.431 0.003 0.669 C1 C2 #6 H2 37 37 5 0 120.772 120.571 0.201 0.000 0.563 C3 C2 #6 H2 37 37 5 0 119.679 120.571 -0.892 0.010 0.563 C2 C3 #7 C4 37 37 37 0 120.460 119.977 0.483 0.003 0.669 C2 C3 #7 H3 37 37 5 0 119.274 120.571 -1.297 0.021 0.563 C4 C3 #7 H3 37 37 5 0 120.263 120.571 -0.308 0.001 0.563 C3 C4 #8 C5 37 37 37 0 119.357 119.977 -0.620 0.006 0.669 C3 C4 #8 C7 37 37 1 0 120.281 120.419 -0.138 0.000 0.803 C5 C4 #8 C7 37 37 1 0 120.276 120.419 -0.143 0.000 0.803 C4 C5 #9 C6 37 37 37 0 120.462 119.977 0.485 0.003 0.669 C4 C5 #9 H5 37 37 5 0 120.261 120.571 -0.310 0.001 0.563 C6 C5 #9 H5 37 37 5 0 119.274 120.571 -1.297 0.021 0.563 C1 C6 #10 C5 37 37 37 0 119.541 119.977 -0.436 0.003 0.669 C1 C6 #10 H6 37 37 5 0 120.767 120.571 0.196 0.000 0.563 C5 C6 #10 H6 37 37 5 0 119.689 120.571 -0.882 0.010 0.563 C4 C7 #11 H71 37 1 5 0 109.987 109.491 0.496 0.003 0.627 C4 C7 #11 H72 37 1 5 0 110.875 109.491 1.384 0.026 0.627 C4 C7 #11 H73 37 1 5 0 110.873 109.491 1.382 0.026 0.627 H71 C7 #11 H72 5 1 5 0 108.897 108.836 0.061 0.000 0.516 H71 C7 #11 H73 5 1 5 0 108.899 108.836 0.063 0.000 0.516 H72 C7 #11 H73 5 1 5 0 107.235 108.836 -1.601 0.029 0.516 N1 C8 #12 H81 43 1 5 0 111.302 109.083 2.219 0.074 0.692 N1 C8 #12 H82 43 1 5 0 111.138 109.083 2.055 0.063 0.692 N1 C8 #12 H83 43 1 5 0 109.560 109.083 0.477 0.003 0.692 H81 C8 #12 H82 5 1 5 0 109.531 108.836 0.695 0.005 0.516 H81 C8 #12 H83 5 1 5 0 106.778 108.836 -2.058 0.049 0.516 H82 C8 #12 H83 5 1 5 0 108.393 108.836 -0.443 0.002 0.516 N1 C9 #13 H91 43 1 5 0 111.139 109.083 2.056 0.063 0.692 N1 C9 #13 H92 43 1 5 0 111.306 109.083 2.223 0.074 0.692 N1 C9 #13 H93 43 1 5 0 109.561 109.083 0.478 0.003 0.692 H91 C9 #13 H92 5 1 5 0 109.530 108.836 0.694 0.005 0.516 H91 C9 #13 H93 5 1 5 0 108.390 108.836 -0.446 0.002 0.516 H92 C9 #13 H93 5 1 5 0 106.776 108.836 -2.060 0.049 0.516 TOTAL ANGLE STRAIN ENERGY = 3.0991 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.946 0.022 -0.002 0.000 0.404 O2 S1 #1 O1 32 18 32 0 120.946 0.022 -0.002 0.000 0.404 O1 S1 #1 N1 32 18 43 0 108.232 -0.316 -0.002 0.001 0.384 N1 S1 #1 O1 43 18 32 0 108.232 -0.316 -0.007 0.002 0.281 O1 S1 #1 C1 32 18 37 0 107.441 2.161 -0.002 -0.003 0.300 C1 S1 #1 O1 37 18 32 0 107.441 2.161 0.011 0.019 0.300 O2 S1 #1 N1 32 18 43 0 108.228 -0.320 -0.002 0.001 0.384 N1 S1 #1 O2 43 18 32 0 108.228 -0.320 -0.007 0.002 0.281 O2 S1 #1 C1 32 18 37 0 107.437 2.157 -0.002 -0.003 0.300 C1 S1 #1 O2 37 18 32 0 107.437 2.157 0.011 0.019 0.300 N1 S1 #1 C1 43 18 37 0 103.146 3.946 -0.007 -0.021 0.300 C1 S1 #1 N1 37 18 43 0 103.146 3.946 0.011 0.034 0.300 S1 N1 #4 C8 18 43 1 0 116.848 1.837 -0.007 -0.016 0.500 C8 N1 #4 S1 1 43 18 0 116.848 1.837 0.001 0.001 0.300 S1 N1 #4 C9 18 43 1 0 116.852 1.841 -0.007 -0.016 0.500 C9 N1 #4 S1 1 43 18 0 116.852 1.841 0.001 0.001 0.300 C8 N1 #4 C9 1 43 1 0 113.199 2.846 0.001 0.001 0.300 C9 N1 #4 C8 1 43 1 0 113.199 2.846 0.001 0.001 0.300 S1 C1 #5 C2 18 37 37 0 119.670 5.679 0.011 0.082 0.500 C2 C1 #5 S1 37 37 18 0 119.670 5.679 0.023 0.099 0.300 S1 C1 #5 C6 18 37 37 0 119.670 5.679 0.011 0.082 0.500 C6 C1 #5 S1 37 37 18 0 119.670 5.679 0.023 0.100 0.300 C2 C1 #5 C6 37 37 37 0 120.581 0.604 0.023 -0.014 -0.411 C6 C1 #5 C2 37 37 37 0 120.581 0.604 0.023 -0.015 -0.411 C1 C2 #6 C3 37 37 37 0 119.546 -0.431 0.023 0.010 -0.411 C3 C2 #6 C1 37 37 37 0 119.546 -0.431 0.022 0.010 -0.411 C1 C2 #6 H2 37 37 5 0 120.772 0.201 0.023 0.003 0.250 H2 C2 #6 C1 5 37 37 0 120.772 0.201 0.004 0.001 0.279 C3 C2 #6 H2 37 37 5 0 119.679 -0.892 0.022 -0.012 0.250 H2 C2 #6 C3 5 37 37 0 119.679 -0.892 0.004 -0.002 0.279 C2 C3 #7 C4 37 37 37 0 120.460 0.483 0.022 -0.011 -0.411 C4 C3 #7 C2 37 37 37 0 120.460 0.483 0.028 -0.014 -0.411 C2 C3 #7 H3 37 37 5 0 119.274 -1.297 0.022 -0.018 0.250 H3 C3 #7 C2 5 37 37 0 119.274 -1.297 0.004 -0.004 0.279 C4 C3 #7 H3 37 37 5 0 120.263 -0.308 0.028 -0.005 0.250 H3 C3 #7 C4 5 37 37 0 120.263 -0.308 0.004 -0.001 0.279 C3 C4 #8 C5 37 37 37 0 119.357 -0.620 0.028 0.018 -0.411 C5 C4 #8 C3 37 37 37 0 119.357 -0.620 0.028 0.018 -0.411 C3 C4 #8 C7 37 37 1 0 120.281 -0.138 0.028 -0.003 0.311 C7 C4 #8 C3 1 37 37 0 120.281 -0.138 0.015 -0.003 0.485 C5 C4 #8 C7 37 37 1 0 120.276 -0.143 0.028 -0.003 0.311 C7 C4 #8 C5 1 37 37 0 120.276 -0.143 0.015 -0.003 0.485 C4 C5 #9 C6 37 37 37 0 120.462 0.485 0.028 -0.014 -0.411 C6 C5 #9 C4 37 37 37 0 120.462 0.485 0.022 -0.011 -0.411 C4 C5 #9 H5 37 37 5 0 120.261 -0.310 0.028 -0.005 0.250 H5 C5 #9 C4 5 37 37 0 120.261 -0.310 0.004 -0.001 0.279 C6 C5 #9 H5 37 37 5 0 119.274 -1.297 0.022 -0.018 0.250 H5 C5 #9 C6 5 37 37 0 119.274 -1.297 0.004 -0.004 0.279 C1 C6 #10 C5 37 37 37 0 119.541 -0.436 0.023 0.011 -0.411 C5 C6 #10 C1 37 37 37 0 119.541 -0.436 0.022 0.010 -0.411 C1 C6 #10 H6 37 37 5 0 120.767 0.196 0.023 0.003 0.250 H6 C6 #10 C1 5 37 37 0 120.767 0.196 0.004 0.001 0.279 C5 C6 #10 H6 37 37 5 0 119.689 -0.882 0.022 -0.012 0.250 H6 C6 #10 C5 5 37 37 0 119.689 -0.882 0.004 -0.002 0.279 C4 C7 #11 H71 37 1 5 0 109.987 0.496 0.015 0.005 0.287 H71 C7 #11 C4 5 1 37 0 109.987 0.496 0.001 0.000 0.074 C4 C7 #11 H72 37 1 5 0 110.875 1.384 0.015 0.015 0.287 H72 C7 #11 C4 5 1 37 0 110.875 1.384 0.002 0.001 0.074 C4 C7 #11 H73 37 1 5 0 110.873 1.382 0.015 0.015 0.287 H73 C7 #11 C4 5 1 37 0 110.873 1.382 0.002 0.001 0.074 H71 C7 #11 H72 5 1 5 0 108.897 0.061 0.001 0.000 0.115 H72 C7 #11 H71 5 1 5 0 108.897 0.061 0.002 0.000 0.115 H71 C7 #11 H73 5 1 5 0 108.899 0.063 0.001 0.000 0.115 H73 C7 #11 H71 5 1 5 0 108.899 0.063 0.002 0.000 0.115 H72 C7 #11 H73 5 1 5 0 107.235 -1.601 0.002 -0.001 0.115 H73 C7 #11 H72 5 1 5 0 107.235 -1.601 0.002 -0.001 0.115 N1 C8 #12 H81 43 1 5 0 111.302 2.219 0.001 0.001 0.300 H81 C8 #12 N1 5 1 43 0 111.302 2.219 0.000 0.000 0.100 N1 C8 #12 H82 43 1 5 0 111.138 2.055 0.001 0.001 0.300 H82 C8 #12 N1 5 1 43 0 111.138 2.055 0.001 0.000 0.100 N1 C8 #12 H83 43 1 5 0 109.560 0.477 0.001 0.000 0.300 H83 C8 #12 N1 5 1 43 0 109.560 0.477 0.002 0.000 0.100 H81 C8 #12 H82 5 1 5 0 109.531 0.695 0.000 0.000 0.115 H82 C8 #12 H81 5 1 5 0 109.531 0.695 0.001 0.000 0.115 H81 C8 #12 H83 5 1 5 0 106.778 -2.058 0.000 0.000 0.115 H83 C8 #12 H81 5 1 5 0 106.778 -2.058 0.002 -0.001 0.115 H82 C8 #12 H83 5 1 5 0 108.393 -0.443 0.001 0.000 0.115 H83 C8 #12 H82 5 1 5 0 108.393 -0.443 0.002 0.000 0.115 N1 C9 #13 H91 43 1 5 0 111.139 2.056 0.001 0.001 0.300 H91 C9 #13 N1 5 1 43 0 111.139 2.056 0.001 0.000 0.100 N1 C9 #13 H92 43 1 5 0 111.306 2.223 0.001 0.001 0.300 H92 C9 #13 N1 5 1 43 0 111.306 2.223 0.000 0.000 0.100 N1 C9 #13 H93 43 1 5 0 109.561 0.478 0.001 0.000 0.300 H93 C9 #13 N1 5 1 43 0 109.561 0.478 0.002 0.000 0.100 H91 C9 #13 H92 5 1 5 0 109.530 0.694 0.001 0.000 0.115 H92 C9 #13 H91 5 1 5 0 109.530 0.694 0.000 0.000 0.115 H91 C9 #13 H93 5 1 5 0 108.390 -0.446 0.001 0.000 0.115 H93 C9 #13 H91 5 1 5 0 108.390 -0.446 0.002 0.000 0.115 H92 C9 #13 H93 5 1 5 0 106.776 -2.060 0.000 0.000 0.115 H93 C9 #13 H92 5 1 5 0 106.776 -2.060 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3288 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 C8 C9 #13 18 43 1 1 -36.083 0.000 0.000 S1 N1 C9 C8 #12 18 43 1 1 36.084 0.000 0.000 C8 N1 C9 S1 #1 1 43 1 18 -34.868 0.000 0.000 S1 C1 C2 C6 #10 18 37 37 37 -2.785 0.006 0.035 S1 C1 C6 C2 #6 18 37 37 37 2.785 0.006 0.035 C2 C1 C6 S1 #1 37 37 37 18 -2.811 0.006 0.035 C1 C2 C3 H2 #14 37 37 37 5 0.519 0.000 0.015 C1 C2 H2 C3 #7 37 37 5 37 -0.525 0.000 0.015 C3 C2 H2 C1 #5 37 37 5 37 0.519 0.000 0.015 C2 C3 C4 H3 #15 37 37 37 5 0.514 0.000 0.015 C2 C3 H3 C4 #8 37 37 5 37 -0.508 0.000 0.015 C4 C3 H3 C2 #6 37 37 5 37 0.513 0.000 0.015 C3 C4 C5 C7 #11 37 37 37 1 2.899 0.007 0.040 C3 C4 C7 C5 #9 37 37 1 37 -2.926 0.008 0.040 C5 C4 C7 C3 #7 37 37 1 37 2.926 0.008 0.040 C4 C5 C6 H5 #16 37 37 37 5 0.528 0.000 0.015 C4 C5 H5 C6 #10 37 37 5 37 -0.527 0.000 0.015 C6 C5 H5 C4 #8 37 37 5 37 0.522 0.000 0.015 C1 C6 C5 H6 #17 37 37 37 5 -0.514 0.000 0.015 C1 C6 H6 C5 #9 37 37 5 37 0.521 0.000 0.015 C5 C6 H6 C1 #5 37 37 5 37 -0.515 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0414 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #4 C8 #12 H81 18 43 1 5 0 -44.999 -0.154 0.357 -0.918 0.000 S1 N1 #4 C8 #12 H82 18 43 1 5 0 77.378 -0.657 0.357 -0.918 0.000 S1 N1 #4 C8 #12 H83 18 43 1 5 0 -162.861 -0.072 0.357 -0.918 0.000 S1 N1 #4 C9 #13 H91 18 43 1 5 0 -77.378 -0.657 0.357 -0.918 0.000 S1 N1 #4 C9 #13 H92 18 43 1 5 0 45.001 -0.154 0.357 -0.918 0.000 S1 N1 #4 C9 #13 H93 18 43 1 5 0 162.863 -0.072 0.357 -0.918 0.000 S1 C1 #5 C2 #6 C3 18 37 37 37 0 178.860 0.003 0.000 7.000 0.000 S1 C1 #5 C2 #6 H2 18 37 37 5 0 -0.536 0.001 0.000 7.000 0.000 S1 C1 #5 C6 #10 C5 18 37 37 37 0 -178.865 0.003 0.000 7.000 0.000 S1 C1 #5 C6 #10 H6 18 37 37 5 0 0.536 0.001 0.000 7.000 0.000 O1 S1 #1 N1 #4 C8 32 18 43 1 0 44.292 2.319 1.588 1.499 1.410 O1 S1 #1 N1 #4 C9 32 18 43 1 0 -177.017 0.014 1.588 1.499 1.410 O1 S1 #1 C1 #5 C2 32 18 37 37 0 -22.609 -0.729 -0.173 -0.965 -0.610 O1 S1 #1 C1 #5 C6 32 18 37 37 0 154.186 -0.430 -0.173 -0.965 -0.610 O2 S1 #1 N1 #4 C8 32 18 43 1 0 177.018 0.014 1.588 1.499 1.410 O2 S1 #1 N1 #4 C9 32 18 43 1 0 -44.291 2.319 1.588 1.499 1.410 O2 S1 #1 C1 #5 C2 32 18 37 37 0 -154.188 -0.430 -0.173 -0.965 -0.610 O2 S1 #1 C1 #5 C6 32 18 37 37 0 22.607 -0.729 -0.173 -0.965 -0.610 N1 S1 #1 C1 #5 C2 43 18 37 37 0 91.605 -1.830 0.228 -1.741 -0.371 N1 S1 #1 C1 #5 C6 43 18 37 37 0 -91.601 -1.830 0.228 -1.741 -0.371 C1 S1 #1 N1 #4 C8 37 18 43 1 0 -69.347 -1.322 -1.139 -0.703 1.088 C1 S1 #1 N1 #4 C9 37 18 43 1 0 69.343 -1.322 -1.139 -0.703 1.088 C1 C2 #6 C3 #7 C4 37 37 37 37 0 -0.237 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 H3 37 37 37 5 0 -179.648 0.000 0.000 7.000 0.000 C1 C6 #10 C5 #9 C4 37 37 37 37 0 0.247 0.000 0.000 7.000 0.000 C1 C6 #10 C5 #9 H5 37 37 37 5 0 179.642 0.000 0.000 7.000 0.000 C2 C1 #5 C6 #10 C5 37 37 37 37 0 -2.101 0.009 0.000 7.000 0.000 C2 C1 #5 C6 #10 H6 37 37 37 5 0 177.300 0.016 0.000 7.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 -1.582 0.005 0.000 7.000 0.000 C2 C3 #7 C4 #8 C7 37 37 37 1 0 -178.225 0.007 0.000 7.000 0.000 C3 C2 #6 C1 #5 C6 37 37 37 37 0 2.096 0.009 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 1.577 0.005 0.000 7.000 0.000 C3 C4 #8 C5 #9 H5 37 37 37 5 0 -177.811 0.010 0.000 7.000 0.000 C3 C4 #8 C7 #11 H71 37 37 1 5 0 88.302 -0.241 0.000 -0.420 0.391 C3 C4 #8 C7 #11 H72 37 37 1 5 0 -151.199 0.086 0.000 -0.420 0.391 C3 C4 #8 C7 #11 H73 37 37 1 5 0 -32.200 0.054 0.000 -0.420 0.391 C4 C3 #7 C2 #6 H2 37 37 37 5 0 179.166 0.001 0.000 7.000 0.000 C4 C5 #9 C6 #10 H6 37 37 37 5 0 -179.161 0.002 0.000 7.000 0.000 C5 C4 #8 C3 #7 H3 37 37 37 5 0 177.823 0.010 0.000 7.000 0.000 C5 C4 #8 C7 #11 H71 37 37 1 5 0 -88.309 -0.241 0.000 -0.420 0.391 C5 C4 #8 C7 #11 H72 37 37 1 5 0 32.190 0.054 0.000 -0.420 0.391 C5 C4 #8 C7 #11 H73 37 37 1 5 0 151.189 0.086 0.000 -0.420 0.391 C6 C1 #5 C2 #6 H2 37 37 37 5 0 -177.301 0.016 0.000 7.000 0.000 C6 C5 #9 C4 #8 C7 37 37 37 1 0 178.220 0.007 0.000 7.000 0.000 C7 C4 #8 C3 #7 H3 1 37 37 5 0 1.180 0.003 0.000 7.000 0.000 C7 C4 #8 C5 #9 H5 1 37 37 5 0 -1.169 0.003 0.000 7.000 0.000 C8 N1 #4 C9 #13 H91 1 43 1 5 0 62.772 0.001 0.000 0.000 0.150 C8 N1 #4 C9 #13 H92 1 43 1 5 0 -174.850 0.003 0.000 0.000 0.150 C8 N1 #4 C9 #13 H93 1 43 1 5 0 -56.987 0.001 0.000 0.000 0.150 C9 N1 #4 C8 #12 H81 1 43 1 5 0 174.850 0.003 0.000 0.000 0.150 C9 N1 #4 C8 #12 H82 1 43 1 5 0 -62.774 0.001 0.000 0.000 0.150 C9 N1 #4 C8 #12 H83 1 43 1 5 0 56.987 0.001 0.000 0.000 0.150 H2 C2 #6 C3 #7 H3 5 37 37 5 0 -0.245 0.000 0.000 7.000 0.000 H5 C5 #9 C6 #10 H6 5 37 37 5 0 0.234 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -5.8073 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -23.833 21.331 47.414 -26.083 -39.246 -5.918 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #6 O1 #2 2.956 1.050 1.898 -0.848 8.078 3.955 0.064 C2 #6 O2 #3 3.854 -0.063 0.089 -0.152 6.220 3.955 0.064 C2 #6 N1 #4 3.538 0.036 0.366 -0.330 8.844 4.055 0.068 C3 #7 S1 #1 4.054 -0.133 0.154 -0.287 -13.172 4.100 0.133 C3 #7 O1 #2 4.333 -0.051 0.020 -0.071 7.387 3.955 0.064 C4 #8 S1 #1 4.577 -0.098 0.032 -0.130 -14.903 4.100 0.133 C4 #8 C1 #5 2.795 3.951 5.800 -1.849 0.113 4.193 0.068 C5 #9 S1 #1 4.054 -0.133 0.154 -0.287 -13.172 4.100 0.133 C5 #9 O2 #3 4.333 -0.051 0.020 -0.071 7.387 3.955 0.064 C5 #9 C2 #6 2.797 3.933 5.777 -1.844 1.968 4.193 0.068 C6 #10 O1 #2 3.854 -0.063 0.089 -0.152 6.220 3.955 0.064 C6 #10 O2 #3 2.956 1.050 1.898 -0.848 8.078 3.955 0.064 C6 #10 N1 #4 3.538 0.036 0.366 -0.330 8.843 4.055 0.068 C6 #10 C3 #7 2.797 3.932 5.776 -1.843 1.968 4.193 0.068 C7 #11 C1 #5 4.296 -0.060 0.034 -0.094 -0.099 4.075 0.067 C7 #11 C2 #6 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C7 #11 C6 #10 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C8 #12 O1 #2 2.998 0.505 1.142 -0.637 -18.890 3.795 0.069 C8 #12 O2 #3 3.897 -0.067 0.049 -0.116 -14.589 3.795 0.069 C8 #12 C1 #5 3.289 0.338 0.872 -0.535 -0.239 4.075 0.067 C8 #12 C2 #6 3.541 0.045 0.377 -0.332 -4.935 4.075 0.067 C8 #12 C3 #7 4.664 -0.043 0.011 -0.055 -3.759 4.075 0.067 C8 #12 C6 #10 4.302 -0.060 0.033 -0.093 -4.071 4.075 0.067 C9 #13 O1 #2 3.897 -0.067 0.049 -0.116 -14.589 3.795 0.069 C9 #13 O2 #3 2.998 0.505 1.142 -0.637 -18.891 3.795 0.069 C9 #13 C1 #5 3.289 0.338 0.873 -0.535 -0.239 4.075 0.067 C9 #13 C2 #6 4.302 -0.060 0.033 -0.093 -4.072 4.075 0.067 C9 #13 C5 #9 4.663 -0.043 0.011 -0.055 -3.759 4.075 0.067 C9 #13 C6 #10 3.541 0.045 0.377 -0.332 -4.934 4.075 0.067 H2 #14 S1 #1 2.901 0.348 0.824 -0.475 18.317 3.643 0.054 H2 #14 O1 #2 2.587 0.386 0.767 -0.381 -12.277 3.368 0.034 H2 #14 N1 #4 3.604 -0.029 0.026 -0.055 -11.579 3.563 0.030 H2 #14 C4 #8 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025 H2 #14 C5 #9 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H2 #14 C6 #10 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H2 #14 C8 #12 3.321 -0.018 0.077 -0.095 5.256 3.599 0.028 H3 #15 C1 #5 3.396 -0.004 0.097 -0.101 -0.098 3.793 0.025 H3 #15 C5 #9 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H3 #15 C6 #10 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H3 #15 C7 #11 2.730 0.375 0.711 -0.336 1.928 3.599 0.028 H3 #15 H2 #14 2.467 0.061 0.206 -0.144 2.227 2.970 0.022 H5 #16 C1 #5 3.396 -0.004 0.097 -0.101 -0.098 3.793 0.025 H5 #16 C2 #6 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H5 #16 C3 #7 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H5 #16 C7 #11 2.730 0.375 0.711 -0.336 1.928 3.599 0.028 H6 #17 S1 #1 2.901 0.348 0.824 -0.475 18.317 3.643 0.054 H6 #17 O2 #3 2.587 0.386 0.767 -0.381 -12.277 3.368 0.034 H6 #17 N1 #4 3.604 -0.029 0.026 -0.055 -11.579 3.563 0.030 H6 #17 C2 #6 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H6 #17 C3 #7 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H6 #17 C4 #8 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025 H6 #17 C9 #13 3.321 -0.018 0.077 -0.095 5.256 3.599 0.028 H6 #17 H5 #16 2.467 0.061 0.206 -0.144 2.227 2.970 0.022 H71 #18 C3 #7 3.019 0.159 0.375 -0.216 0.000 3.793 0.025 H71 #18 C5 #9 3.019 0.159 0.375 -0.216 0.000 3.793 0.025 H71 #18 H3 #15 3.133 -0.020 0.011 -0.030 0.000 2.970 0.022 H71 #18 H5 #16 3.133 -0.020 0.011 -0.030 0.000 2.970 0.022 H72 #19 C3 #7 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H72 #19 C5 #9 2.677 0.795 1.262 -0.467 0.000 3.793 0.025 H72 #19 C6 #10 4.051 -0.021 0.010 -0.032 0.000 3.793 0.025 H72 #19 H5 #16 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H73 #20 C2 #6 4.051 -0.021 0.010 -0.032 0.000 3.793 0.025 H73 #20 C3 #7 2.677 0.795 1.261 -0.467 0.000 3.793 0.025 H73 #20 C5 #9 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H73 #20 H3 #15 2.490 0.049 0.184 -0.136 0.000 2.970 0.022 H81 #21 S1 #1 2.850 0.465 0.998 -0.533 0.000 3.643 0.054 H81 #21 O1 #2 2.576 0.411 0.803 -0.392 0.000 3.368 0.034 H81 #21 C1 #5 3.569 -0.020 0.053 -0.073 0.000 3.793 0.025 H81 #21 C2 #6 3.563 -0.020 0.054 -0.074 0.000 3.793 0.025 H81 #21 C9 #13 3.409 -0.024 0.056 -0.080 0.000 3.599 0.028 H81 #21 H2 #14 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022 H82 #22 S1 #1 3.102 0.080 0.389 -0.309 0.000 3.643 0.054 H82 #22 O1 #2 3.504 -0.032 0.021 -0.053 0.000 3.368 0.034 H82 #22 C1 #5 3.050 0.133 0.336 -0.202 0.000 3.793 0.025 H82 #22 C2 #6 3.063 0.123 0.320 -0.197 0.000 3.793 0.025 H82 #22 C3 #7 3.954 -0.023 0.014 -0.037 0.000 3.793 0.025 H82 #22 C6 #10 3.963 -0.023 0.014 -0.037 0.000 3.793 0.025 H82 #22 C9 #13 2.756 0.329 0.645 -0.316 0.000 3.599 0.028 H82 #22 H2 #14 2.982 -0.022 0.020 -0.042 0.000 2.970 0.022 H83 #23 S1 #1 3.629 -0.054 0.057 -0.111 0.000 3.643 0.054 H83 #23 C9 #13 2.689 0.460 0.831 -0.371 0.000 3.599 0.028 H91 #24 S1 #1 3.102 0.080 0.389 -0.309 0.000 3.643 0.054 H91 #24 O2 #3 3.504 -0.032 0.021 -0.053 0.000 3.368 0.034 H91 #24 C1 #5 3.050 0.133 0.336 -0.202 0.000 3.793 0.025 H91 #24 C2 #6 3.963 -0.023 0.014 -0.037 0.000 3.793 0.025 H91 #24 C5 #9 3.953 -0.023 0.014 -0.037 0.000 3.793 0.025 H91 #24 C6 #10 3.063 0.123 0.320 -0.197 0.000 3.793 0.025 H91 #24 C8 #12 2.756 0.329 0.645 -0.316 0.000 3.599 0.028 H91 #24 H6 #17 2.982 -0.022 0.020 -0.042 0.000 2.970 0.022 H91 #24 H82 #22 2.604 0.008 0.110 -0.102 0.000 2.970 0.022 H91 #24 H83 #23 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H92 #25 S1 #1 2.850 0.464 0.997 -0.533 0.000 3.643 0.054 H92 #25 O2 #3 2.576 0.411 0.803 -0.392 0.000 3.368 0.034 H92 #25 C1 #5 3.569 -0.020 0.053 -0.073 0.000 3.793 0.025 H92 #25 C6 #10 3.563 -0.020 0.054 -0.074 0.000 3.793 0.025 H92 #25 C8 #12 3.409 -0.024 0.056 -0.080 0.000 3.599 0.028 H92 #25 H6 #17 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022 H93 #26 S1 #1 3.629 -0.054 0.057 -0.111 0.000 3.643 0.054 H93 #26 C8 #12 2.689 0.460 0.831 -0.371 0.000 3.599 0.028 H93 #26 H82 #22 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H93 #26 H83 #23 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-DIAZO-4,6-DINITROPHENOL 981051415 New Structure Name/Conformational Index: GETFIU RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=OR C2 #2 C=N C3 #3 C=C C4 #4 C=C C5 #5 C=C C6 #6 C=C N1 #7 =N= N2 #8 NAZT N3 #9 NO2 N4 #10 NO2 O1 #11 O=CR O2 #12 O2N O3 #13 O2N O4 #14 O2N O5 #15 O2N H1 #16 HC H2 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 3 C3 #3 2 C4 #4 2 C5 #5 2 C6 #6 2 N1 #7 53 N2 #8 47 N3 #9 45 N4 #10 45 O1 #11 7 O2 #12 32 O3 #13 32 O4 #14 32 O5 #15 32 H1 #16 5 H2 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 N2 #8 0.000 N3 #9 0.000 N4 #10 0.000 O1 #11 0.000 O2 #12 0.000 O3 #13 0.000 O4 #14 0.000 O5 #15 0.000 H1 #16 0.000 H2 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.556 C2 #2 -0.001 C3 #3 -0.136 C4 #4 0.204 C5 #5 -0.150 C6 #6 0.219 N1 #7 0.357 N2 #8 -0.370 N3 #9 0.836 N4 #10 0.836 O1 #11 -0.570 O2 #12 -0.520 O3 #13 -0.520 O4 #14 -0.520 O5 #15 -0.520 H1 #16 0.150 H2 #17 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 26.71722 Bond Stretching 1.11610 Angle Bending 12.39156 Out-of-Plane Bending 0.12253 Stretch-Bend 0.73566 Bond Torsion Rotatable Bonds 5.57780 Ring Bonds 1.10015 Total Torsion 6.67795 Nonbonded vdW Repulsion 42.63945 vdW Attraction -20.78458 Net vdW 21.85487 Electrostatic -16.18145 RMS gradient = 4.22E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 3 3 1 1.493 1.489 0.004 0.006 4.418 C1 #1 C6 #6 3 2 1 1.467 1.468 -0.001 0.000 4.565 C1 #1 O1 #11 3 7 0 1.216 1.222 -0.006 0.038 12.950 C2 #2 C3 #3 3 2 1 1.473 1.468 0.005 0.009 4.565 C2 #2 N1 #7 3 53 0 1.315 1.320 -0.005 0.013 7.637 C3 #3 C4 #4 2 2 0 1.345 1.333 0.012 0.101 9.505 C3 #3 H1 #16 2 5 0 1.087 1.083 0.004 0.006 5.170 C4 #4 C5 #5 2 2 1 1.455 1.430 0.025 0.235 5.310 C4 #4 N3 #9 2 45 0 1.474 1.430 0.044 0.591 4.725 C5 #5 C6 #6 2 2 0 1.342 1.333 0.009 0.059 9.505 C5 #5 H2 #17 2 5 0 1.090 1.083 0.007 0.016 5.170 C6 #6 N4 #10 2 45 0 1.431 1.430 0.001 0.001 4.725 N1 #7 N2 #8 53 47 0 1.140 1.140 0.000 0.000 12.192 N3 #9 O2 #12 45 32 0 1.237 1.233 0.004 0.013 9.420 N3 #9 O3 #13 45 32 0 1.237 1.233 0.004 0.010 9.420 N4 #10 O4 #14 45 32 0 1.238 1.233 0.005 0.015 9.420 N4 #10 O5 #15 45 32 0 1.235 1.233 0.002 0.003 9.420 TOTAL BOND STRAIN ENERGY = 1.1161 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 3 3 2 2 114.074 113.239 0.835 0.015 0.957 C2 C1 #1 O1 3 3 7 1 119.761 117.024 2.737 0.148 0.919 C6 C1 #1 O1 2 3 7 1 126.119 122.623 3.496 0.245 0.936 C1 C2 #2 C3 3 3 2 2 122.253 113.239 9.014 1.597 0.957 C1 C2 #2 N1 3 3 53 1 116.836 109.169 7.667 1.427 1.170 C3 C2 #2 N1 2 3 53 1 120.910 114.032 6.878 1.068 1.082 C2 C3 #3 C4 3 2 2 1 116.877 111.297 5.580 0.358 0.545 C2 C3 #3 H1 3 2 5 1 118.454 117.291 1.163 0.014 0.487 C4 C3 #3 H1 2 2 5 0 124.669 121.004 3.665 0.153 0.535 C3 C4 #4 C5 2 2 2 1 123.160 121.550 1.610 0.042 0.747 C3 C4 #4 N3 2 2 45 0 116.895 109.231 7.664 1.455 1.194 C5 C4 #4 N3 2 2 45 1 119.939 113.984 5.955 0.791 1.062 C4 C5 #5 C6 2 2 2 1 120.925 121.550 -0.625 0.006 0.747 C4 C5 #5 H2 2 2 5 1 118.280 118.442 -0.162 0.000 0.463 C6 C5 #5 H2 2 2 5 0 120.793 121.004 -0.211 0.001 0.535 C1 C6 #6 C5 3 2 2 1 122.543 111.297 11.246 1.393 0.545 C1 C6 #6 N4 3 2 45 1 119.214 112.401 6.813 1.044 1.077 C5 C6 #6 N4 2 2 45 0 118.237 109.231 9.006 1.990 1.194 C2 N1 #7 N2 3 53 47 0 177.773 180.000 -2.227 0.062 0.574 C4 N3 #9 O2 2 45 32 0 118.260 118.082 0.178 0.001 1.294 C4 N3 #9 O3 2 45 32 0 116.852 118.082 -1.230 0.043 1.294 O2 N3 #9 O3 32 45 32 0 124.889 128.036 -3.147 0.326 1.467 C6 N4 #10 O4 2 45 32 0 116.905 118.082 -1.177 0.040 1.294 C6 N4 #10 O5 2 45 32 0 117.078 118.082 -1.004 0.029 1.294 O4 N4 #10 O5 32 45 32 0 125.935 128.036 -2.101 0.144 1.467 TOTAL ANGLE STRAIN ENERGY = 12.3916 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 3 3 2 3 114.074 0.835 0.004 0.003 0.300 C6 C1 #1 C2 2 3 3 3 114.074 0.835 -0.001 -0.001 0.300 C2 C1 #1 O1 3 3 7 1 119.761 2.737 0.004 -0.003 -0.093 O1 C1 #1 C2 7 3 3 1 119.761 2.737 -0.006 -0.038 0.866 C6 C1 #1 O1 2 3 7 1 126.119 3.496 -0.001 -0.002 0.214 O1 C1 #1 C6 7 3 2 1 126.119 3.496 -0.006 -0.044 0.794 C1 C2 #2 C3 3 3 2 3 122.253 9.014 0.004 0.030 0.300 C3 C2 #2 C1 2 3 3 3 122.253 9.014 0.005 0.035 0.300 C1 C2 #2 N1 3 3 53 1 116.836 7.667 0.004 0.026 0.300 N1 C2 #2 C1 53 3 3 1 116.836 7.667 -0.005 -0.028 0.300 C3 C2 #2 N1 2 3 53 1 120.910 6.878 0.005 0.027 0.300 N1 C2 #2 C3 53 3 2 1 120.910 6.878 -0.005 -0.025 0.300 C2 C3 #3 C4 3 2 2 2 116.877 5.580 0.005 0.008 0.112 C4 C3 #3 C2 2 2 3 2 116.877 5.580 0.012 0.027 0.155 C2 C3 #3 H1 3 2 5 1 118.454 1.163 0.005 0.004 0.264 H1 C3 #3 C2 5 2 3 1 118.454 1.163 0.004 0.002 0.156 C4 C3 #3 H1 2 2 5 0 124.669 3.665 0.012 0.023 0.207 H1 C3 #3 C4 5 2 2 0 124.669 3.665 0.004 0.006 0.157 C3 C4 #4 C5 2 2 2 1 123.160 1.610 0.012 0.011 0.219 C5 C4 #4 C3 2 2 2 1 123.160 1.610 0.025 0.026 0.250 C3 C4 #4 N3 2 2 45 0 116.895 7.664 0.012 0.071 0.300 N3 C4 #4 C3 45 2 2 0 116.895 7.664 0.044 0.251 0.300 C5 C4 #4 N3 2 2 45 1 119.939 5.955 0.025 0.114 0.300 N3 C4 #4 C5 45 2 2 1 119.939 5.955 0.044 0.195 0.300 C4 C5 #5 C6 2 2 2 1 120.925 -0.625 0.025 -0.010 0.250 C6 C5 #5 C4 2 2 2 1 120.925 -0.625 0.009 -0.003 0.219 C4 C5 #5 H2 2 2 5 1 118.280 -0.162 0.025 -0.003 0.267 H2 C5 #5 C4 5 2 2 1 118.280 -0.162 0.007 0.000 0.159 C6 C5 #5 H2 2 2 5 0 120.793 -0.211 0.009 -0.001 0.207 H2 C5 #5 C6 5 2 2 0 120.793 -0.211 0.007 -0.001 0.157 C1 C6 #6 C5 3 2 2 2 122.543 11.246 -0.001 -0.004 0.112 C5 C6 #6 C1 2 2 3 2 122.543 11.246 0.009 0.041 0.155 C1 C6 #6 N4 3 2 45 1 119.214 6.813 -0.001 -0.006 0.300 N4 C6 #6 C1 45 2 3 1 119.214 6.813 0.001 0.007 0.300 C5 C6 #6 N4 2 2 45 0 118.237 9.006 0.009 0.064 0.300 N4 C6 #6 C5 45 2 2 0 118.237 9.006 0.001 0.010 0.300 C4 N3 #9 O2 2 45 32 0 118.260 0.178 0.044 0.006 0.300 O2 N3 #9 C4 32 45 2 0 118.260 0.178 0.004 0.001 0.300 C4 N3 #9 O3 2 45 32 0 116.852 -1.230 0.044 -0.040 0.300 O3 N3 #9 C4 32 45 2 0 116.852 -1.230 0.004 -0.004 0.300 O2 N3 #9 O3 32 45 32 0 124.889 -3.147 0.004 -0.011 0.300 O3 N3 #9 O2 32 45 32 0 124.889 -3.147 0.004 -0.009 0.300 C6 N4 #10 O4 2 45 32 0 116.905 -1.177 0.001 -0.001 0.300 O4 N4 #10 C6 32 45 2 0 116.905 -1.177 0.005 -0.004 0.300 C6 N4 #10 O5 2 45 32 0 117.078 -1.004 0.001 -0.001 0.300 O5 N4 #10 C6 32 45 2 0 117.078 -1.004 0.002 -0.002 0.300 O4 N4 #10 O5 32 45 32 0 125.935 -2.101 0.005 -0.007 0.300 O5 N4 #10 O4 32 45 32 0 125.935 -2.101 0.002 -0.003 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7357 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 O1 #11 3 3 2 7 2.028 0.012 0.130 C2 C1 O1 C6 #6 3 3 7 2 -2.133 0.013 0.130 C6 C1 O1 C2 #2 2 3 7 3 2.292 0.015 0.130 C1 C2 C3 N1 #7 3 3 2 53 -0.185 0.000 0.130 C1 C2 N1 C3 #3 3 3 53 2 0.175 0.000 0.130 C3 C2 N1 C1 #1 2 3 53 3 -0.182 0.000 0.130 C2 C3 C4 H1 #16 3 2 2 5 0.124 0.000 0.012 C2 C3 H1 C4 #4 3 2 5 2 -0.126 0.000 0.012 C4 C3 H1 C2 #2 2 2 5 3 0.135 0.000 0.012 C3 C4 C5 N3 #9 2 2 2 45 0.821 0.000 0.020 C3 C4 N3 C5 #5 2 2 45 2 -0.771 0.000 0.020 C5 C4 N3 C3 #3 2 2 45 2 0.794 0.000 0.020 C4 C5 C6 H2 #17 2 2 2 5 0.493 0.000 0.013 C4 C5 H2 C6 #6 2 2 5 2 -0.480 0.000 0.013 C6 C5 H2 C4 #4 2 2 5 2 0.492 0.000 0.013 C1 C6 C5 N4 #10 3 2 2 45 0.736 0.000 0.020 C1 C6 N4 C5 #5 3 2 45 2 -0.711 0.000 0.020 C5 C6 N4 C1 #1 2 2 45 3 0.704 0.000 0.020 C4 N3 O2 O3 #13 2 45 32 32 0.000 0.000 0.150 C4 N3 O3 O2 #12 2 45 32 32 0.000 0.000 0.150 O2 N3 O3 C4 #4 32 45 32 2 0.000 0.000 0.150 C6 N4 O4 O5 #15 2 45 32 32 -2.765 0.025 0.150 C6 N4 O5 O4 #14 2 45 32 32 2.769 0.025 0.150 O4 N4 O5 C6 #6 32 45 32 2 -3.046 0.031 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1225 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 3 3 2 2 1 -2.466 0.005 0.000 2.500 0.000 C1 C2 #2 C3 #3 H1 3 3 2 5 1 177.675 0.004 0.000 2.500 0.000 C1 C6 #6 C5 #5 C4 3 2 2 2 0 1.324 0.006 0.000 12.000 0.000 C1 C6 #6 C5 #5 H2 3 2 2 5 0 -179.249 0.002 0.000 12.000 0.000 C1 C6 #6 N4 #10 O4 3 2 45 32 2 124.911 1.210 0.000 1.800 0.000 C1 C6 #6 N4 #10 O5 3 2 45 32 2 -58.195 1.300 0.000 1.800 0.000 C2 C1 #1 C6 #6 C5 3 3 2 2 1 -4.111 0.013 0.000 2.500 0.000 C2 C1 #1 C6 #6 N4 3 3 2 45 1 176.732 0.008 0.000 2.500 0.000 C2 C3 #3 C4 #4 C5 3 2 2 2 0 -0.717 0.002 0.000 12.000 0.000 C2 C3 #3 C4 #4 N3 3 2 2 45 0 -179.796 0.000 0.000 12.000 0.000 C3 C2 #2 C1 #1 C6 2 3 3 2 1 4.712 0.004 0.000 0.600 0.000 C3 C2 #2 C1 #1 O1 2 3 3 7 1 -172.952 0.009 0.000 0.600 0.000 C3 C4 #4 C5 #5 C6 2 2 2 2 1 1.355 0.971 0.094 1.621 0.877 C3 C4 #4 C5 #5 H2 2 2 2 5 1 -178.086 -0.001 0.317 1.421 -0.870 C3 C4 #4 N3 #9 O2 2 2 45 32 0 -4.394 0.013 0.000 2.212 0.000 C3 C4 #4 N3 #9 O3 2 2 45 32 0 175.576 0.013 0.000 2.212 0.000 C4 C3 #3 C2 #2 N1 2 2 3 53 1 177.749 0.004 0.000 2.500 0.000 C4 C5 #5 C6 #6 N4 2 2 2 45 0 -179.511 0.001 0.000 12.000 0.000 C5 C4 #4 C3 #3 H1 2 2 2 5 0 179.132 0.003 0.000 12.000 0.000 C5 C4 #4 N3 #9 O2 2 2 45 32 2 176.496 0.007 0.000 1.800 0.000 C5 C4 #4 N3 #9 O3 2 2 45 32 2 -3.534 0.007 0.000 1.800 0.000 C5 C6 #6 C1 #1 O1 2 2 3 7 1 173.378 0.028 0.362 1.978 0.000 C5 C6 #6 N4 #10 O4 2 2 45 32 0 -54.282 1.458 0.000 2.212 0.000 C5 C6 #6 N4 #10 O5 2 2 45 32 0 122.612 1.569 0.000 2.212 0.000 C6 C1 #1 C2 #2 N1 2 3 3 53 1 -175.496 0.004 0.000 0.600 0.000 C6 C5 #5 C4 #4 N3 2 2 2 45 1 -179.593 0.000 0.000 1.800 0.000 N1 C2 #2 C1 #1 O1 53 3 3 7 1 6.840 0.009 0.000 0.600 0.000 N1 C2 #2 C3 #3 H1 53 3 2 5 1 -2.109 0.003 0.000 2.500 0.000 N3 C4 #4 C3 #3 H1 45 2 2 5 0 0.053 0.000 0.000 12.000 0.000 N3 C4 #4 C5 #5 H2 45 2 2 5 1 0.966 0.001 0.000 1.800 0.000 N4 C6 #6 C1 #1 O1 45 2 3 7 1 -5.778 0.025 0.000 2.500 0.000 N4 C6 #6 C5 #5 H2 45 2 2 5 0 -0.085 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.6779 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 11.251 21.855 42.639 -20.785 -16.181 5.578 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.880 2.253 3.554 -1.301 9.655 4.095 0.067 C5 #5 C2 #2 2.809 2.931 4.454 -1.523 0.013 4.095 0.067 C6 #6 C3 #3 2.881 2.916 4.442 -1.526 -2.521 4.193 0.068 N1 #7 C4 #4 3.608 -0.001 0.290 -0.290 4.962 4.055 0.068 N1 #7 C5 #5 4.123 -0.067 0.055 -0.122 -4.257 4.055 0.068 N1 #7 C6 #6 3.676 -0.026 0.231 -0.257 5.215 4.055 0.068 N2 #8 C1 #1 3.418 0.049 0.400 -0.351 -14.764 3.938 0.070 N2 #8 C3 #3 3.435 0.117 0.517 -0.400 3.586 4.055 0.068 N2 #8 C4 #4 4.689 -0.042 0.010 -0.052 -5.299 4.055 0.068 N3 #9 C1 #1 4.353 -0.057 0.024 -0.081 35.016 4.006 0.070 N3 #9 C2 #2 3.752 -0.055 0.160 -0.214 -0.055 4.006 0.070 N3 #9 C6 #6 3.768 -0.037 0.209 -0.246 11.927 4.115 0.069 N4 #10 C2 #2 3.811 -0.062 0.132 -0.194 -0.054 4.006 0.070 N4 #10 C3 #3 4.311 -0.064 0.038 -0.102 -8.628 4.115 0.069 N4 #10 C4 #4 3.736 -0.028 0.232 -0.260 11.236 4.115 0.069 O1 #11 C3 #3 3.686 -0.050 0.131 -0.181 5.152 3.916 0.061 O1 #11 C4 #4 4.090 -0.057 0.035 -0.092 -9.345 3.916 0.061 O1 #11 C5 #5 3.591 -0.034 0.180 -0.214 5.849 3.916 0.061 O1 #11 N1 #7 2.696 1.649 2.763 -1.114 -18.432 3.717 0.070 O1 #11 N2 #8 3.435 -0.046 0.188 -0.234 20.095 3.717 0.070 O1 #11 N4 #10 2.897 0.855 1.641 -0.786 -40.258 3.805 0.067 O2 #12 C2 #2 4.144 -0.057 0.024 -0.080 0.041 3.823 0.068 O2 #12 C3 #3 2.672 3.295 4.910 -1.614 6.452 3.955 0.064 O2 #12 C5 #5 3.645 -0.040 0.180 -0.219 5.258 3.955 0.064 O3 #13 C3 #3 3.503 0.007 0.290 -0.284 4.943 3.955 0.064 O3 #13 C5 #5 2.764 2.317 3.617 -1.301 6.903 3.955 0.064 O3 #13 C6 #6 4.106 -0.061 0.040 -0.101 -9.092 3.955 0.064 O4 #14 C1 #1 3.436 -0.016 0.258 -0.274 -20.642 3.823 0.068 O4 #14 C4 #4 4.224 -0.056 0.028 -0.084 -8.259 3.955 0.064 O4 #14 C5 #5 2.827 1.805 2.932 -1.127 6.752 3.955 0.064 O4 #14 O1 #11 3.820 -0.065 0.030 -0.095 25.431 3.559 0.076 O5 #15 C1 #1 2.951 0.715 1.447 -0.732 -23.980 3.823 0.068 O5 #15 C2 #2 4.319 -0.047 0.014 -0.061 0.040 3.823 0.068 O5 #15 C5 #5 3.305 0.160 0.574 -0.414 5.791 3.955 0.064 O5 #15 O1 #11 3.031 0.112 0.542 -0.431 31.945 3.559 0.076 H1 #16 C1 #1 3.563 -0.027 0.035 -0.062 5.745 3.633 0.027 H1 #16 C5 #5 3.475 -0.013 0.074 -0.087 -1.590 3.793 0.025 H1 #16 C6 #6 3.968 -0.023 0.014 -0.037 2.713 3.793 0.025 H1 #16 N1 #7 2.673 0.462 0.845 -0.383 4.893 3.563 0.030 H1 #16 N2 #8 3.421 -0.028 0.050 -0.077 -5.309 3.563 0.030 H1 #16 N3 #9 2.663 0.645 1.083 -0.438 11.504 3.667 0.028 H1 #16 O2 #12 2.403 0.987 1.597 -0.611 -10.560 3.368 0.034 H2 #17 C1 #1 3.457 -0.024 0.051 -0.076 5.918 3.633 0.027 H2 #17 C2 #2 3.898 -0.024 0.011 -0.035 -0.013 3.633 0.027 H2 #17 C3 #3 3.418 -0.007 0.090 -0.097 -1.461 3.793 0.025 H2 #17 N3 #9 2.726 0.485 0.863 -0.378 11.246 3.667 0.028 H2 #17 N4 #10 2.598 0.860 1.374 -0.514 11.789 3.667 0.028 H2 #17 O3 #13 2.440 0.824 1.378 -0.553 -10.401 3.368 0.034 H2 #17 O4 #14 2.691 0.209 0.505 -0.296 -9.449 3.368 0.034 H2 #17 O5 #15 3.532 -0.032 0.019 -0.050 -7.231 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-DIAZO-5-CHLORO-4,6-DINITROPHENOL 981051415 New Structure Name/Conformational Index: GETFOA RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N1 #7 NR% N2 #8 NSP N3 #9 NO2 N4 #10 NO2 O1 #11 OM2 O2 #12 O2N O3 #13 O2N O4 #14 O2N O5 #15 O2N CL1 #16 CL H1 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N1 #7 61 N2 #8 42 N3 #9 45 N4 #10 45 O1 #11 35 O2 #12 32 O3 #13 32 O4 #14 32 O5 #15 32 CL1 #16 12 H1 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 1.000 N2 #8 0.000 N3 #9 0.000 N4 #10 0.000 O1 #11 -1.000 O2 #12 0.000 O3 #13 0.000 O4 #14 0.000 O5 #15 0.000 CL1 #16 0.000 H1 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.171 C2 #2 0.138 C3 #3 -0.150 C4 #4 0.133 C5 #5 0.177 C6 #6 0.133 N1 #7 1.354 N2 #8 -0.492 N3 #9 0.907 N4 #10 0.907 O1 #11 -0.829 O2 #12 -0.520 O3 #13 -0.520 O4 #14 -0.520 O5 #15 -0.520 CL1 #16 -0.177 H1 #17 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 35.62476 Bond Stretching 3.08214 Angle Bending 11.34648 Out-of-Plane Bending 0.45070 Stretch-Bend 0.71474 Bond Torsion Rotatable Bonds 13.58736 Ring Bonds 0.02588 Total Torsion 13.61325 Nonbonded vdW Repulsion 56.39026 vdW Attraction -28.20529 Net vdW 28.18497 Electrostatic -21.76751 RMS gradient = 3.85E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.239 5.573 C1 #1 C6 #6 37 37 0 1.432 1.374 0.058 1.184 5.573 C1 #1 O1 #11 37 35 0 1.269 1.262 0.007 0.030 9.767 C2 #2 C3 #3 37 37 0 1.398 1.374 0.024 0.213 5.573 C2 #2 N1 #7 37 61 0 1.401 1.385 0.016 0.101 5.724 C3 #3 C4 #4 37 37 0 1.402 1.374 0.028 0.291 5.573 C3 #3 H1 #17 37 5 0 1.089 1.084 0.005 0.008 5.306 C4 #4 C5 #5 37 37 0 1.395 1.374 0.021 0.163 5.573 C4 #4 N3 #9 37 45 0 1.445 1.431 0.014 0.069 4.705 C5 #5 C6 #6 37 37 0 1.407 1.374 0.033 0.408 5.573 C5 #5 CL1 #16 37 12 0 1.732 1.721 0.011 0.029 3.378 C6 #6 N4 #10 37 45 0 1.459 1.431 0.028 0.248 4.705 N1 #7 N2 #8 61 42 0 1.092 1.087 0.005 0.026 16.223 N3 #9 O2 #12 45 32 0 1.236 1.233 0.003 0.008 9.420 N3 #9 O3 #13 45 32 0 1.235 1.233 0.002 0.002 9.420 N4 #10 O4 #14 45 32 0 1.240 1.233 0.007 0.032 9.420 N4 #10 O5 #15 45 32 0 1.240 1.233 0.007 0.031 9.420 TOTAL BOND STRAIN ENERGY = 3.0821 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 115.051 119.977 -4.926 0.368 0.669 C2 C1 #1 O1 37 37 35 0 118.596 131.858 -13.262 4.061 0.964 C6 C1 #1 O1 37 37 35 0 126.353 131.858 -5.505 0.665 0.964 C1 C2 #2 C3 37 37 37 0 123.625 119.977 3.648 0.190 0.669 C1 C2 #2 N1 37 37 61 0 116.197 115.515 0.682 0.011 1.072 C3 C2 #2 N1 37 37 61 0 120.178 115.515 4.663 0.494 1.072 C2 C3 #3 C4 37 37 37 0 118.072 119.977 -1.905 0.054 0.669 C2 C3 #3 H1 37 37 5 0 121.435 120.571 0.864 0.009 0.563 C4 C3 #3 H1 37 37 5 0 120.493 120.571 -0.078 0.000 0.563 C3 C4 #4 C5 37 37 37 0 122.633 119.977 2.656 0.102 0.669 C3 C4 #4 N3 37 37 45 0 116.757 112.337 4.420 0.462 1.114 C5 C4 #4 N3 37 37 45 0 120.609 112.337 8.272 1.574 1.114 C4 C5 #5 C6 37 37 37 0 116.637 119.977 -3.340 0.167 0.669 C4 C5 #5 CL1 37 37 12 0 121.078 118.495 2.583 0.136 0.950 C6 C5 #5 CL1 37 37 12 0 122.271 118.495 3.776 0.289 0.950 C1 C6 #6 C5 37 37 37 0 123.979 119.977 4.002 0.228 0.669 C1 C6 #6 N4 37 37 45 0 118.858 112.337 6.521 0.991 1.114 C5 C6 #6 N4 37 37 45 0 117.163 112.337 4.826 0.550 1.114 C2 N1 #7 N2 37 61 42 0 172.558 180.000 -7.442 0.650 0.536 C4 N3 #9 O2 37 45 32 0 116.240 117.857 -1.617 0.075 1.298 C4 N3 #9 O3 37 45 32 0 117.022 117.857 -0.835 0.020 1.298 O2 N3 #9 O3 32 45 32 0 126.516 128.036 -1.520 0.075 1.467 C6 N4 #10 O4 37 45 32 0 116.757 117.857 -1.100 0.035 1.298 C6 N4 #10 O5 37 45 32 0 116.760 117.857 -1.097 0.035 1.298 O4 N4 #10 O5 32 45 32 0 126.249 128.036 -1.787 0.104 1.467 TOTAL ANGLE STRAIN ENERGY = 11.3465 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 115.051 -4.926 0.025 0.127 -0.411 C6 C1 #1 C2 37 37 37 0 115.051 -4.926 0.058 0.292 -0.411 C2 C1 #1 O1 37 37 35 0 118.596 -13.262 0.025 -0.250 0.300 O1 C1 #1 C2 35 37 37 0 118.596 -13.262 0.007 -0.066 0.300 C6 C1 #1 O1 37 37 35 0 126.353 -5.505 0.058 -0.239 0.300 O1 C1 #1 C6 35 37 37 0 126.353 -5.505 0.007 -0.027 0.300 C1 C2 #2 C3 37 37 37 0 123.625 3.648 0.025 -0.094 -0.411 C3 C2 #2 C1 37 37 37 0 123.625 3.648 0.024 -0.089 -0.411 C1 C2 #2 N1 37 37 61 0 116.197 0.682 0.025 0.013 0.300 N1 C2 #2 C1 61 37 37 0 116.197 0.682 0.016 0.008 0.300 C3 C2 #2 N1 37 37 61 0 120.178 4.663 0.024 0.083 0.300 N1 C2 #2 C3 61 37 37 0 120.178 4.663 0.016 0.056 0.300 C2 C3 #3 C4 37 37 37 0 118.072 -1.905 0.024 0.046 -0.411 C4 C3 #3 C2 37 37 37 0 118.072 -1.905 0.028 0.054 -0.411 C2 C3 #3 H1 37 37 5 0 121.435 0.864 0.024 0.013 0.250 H1 C3 #3 C2 5 37 37 0 121.435 0.864 0.005 0.003 0.279 C4 C3 #3 H1 37 37 5 0 120.493 -0.078 0.028 -0.001 0.250 H1 C3 #3 C4 5 37 37 0 120.493 -0.078 0.005 0.000 0.279 C3 C4 #4 C5 37 37 37 0 122.633 2.656 0.028 -0.076 -0.411 C5 C4 #4 C3 37 37 37 0 122.633 2.656 0.021 -0.056 -0.411 C3 C4 #4 N3 37 37 45 0 116.757 4.420 0.028 0.092 0.300 N3 C4 #4 C3 45 37 37 0 116.757 4.420 0.014 0.048 0.300 C5 C4 #4 N3 37 37 45 0 120.609 8.272 0.021 0.128 0.300 N3 C4 #4 C5 45 37 37 0 120.609 8.272 0.014 0.090 0.300 C4 C5 #5 C6 37 37 37 0 116.637 -3.340 0.021 0.071 -0.411 C6 C5 #5 C4 37 37 37 0 116.637 -3.340 0.033 0.114 -0.411 C4 C5 #5 CL1 37 37 12 0 121.078 2.583 0.021 0.040 0.300 CL1 C5 #5 C4 12 37 37 0 121.078 2.583 0.011 0.036 0.500 C6 C5 #5 CL1 37 37 12 0 122.271 3.776 0.033 0.094 0.300 CL1 C5 #5 C6 12 37 37 0 122.271 3.776 0.011 0.052 0.500 C1 C6 #6 C5 37 37 37 0 123.979 4.002 0.058 -0.238 -0.411 C5 C6 #6 C1 37 37 37 0 123.979 4.002 0.033 -0.136 -0.411 C1 C6 #6 N4 37 37 45 0 118.858 6.521 0.058 0.283 0.300 N4 C6 #6 C1 45 37 37 0 118.858 6.521 0.028 0.137 0.300 C5 C6 #6 N4 37 37 45 0 117.163 4.826 0.033 0.120 0.300 N4 C6 #6 C5 45 37 37 0 117.163 4.826 0.028 0.101 0.300 C4 N3 #9 O2 37 45 32 0 116.240 -1.617 0.014 -0.018 0.300 O2 N3 #9 C4 32 45 37 0 116.240 -1.617 0.003 -0.004 0.300 C4 N3 #9 O3 37 45 32 0 117.022 -0.835 0.014 -0.009 0.300 O3 N3 #9 C4 32 45 37 0 117.022 -0.835 0.002 -0.001 0.300 O2 N3 #9 O3 32 45 32 0 126.516 -1.520 0.003 -0.004 0.300 O3 N3 #9 O2 32 45 32 0 126.516 -1.520 0.002 -0.002 0.300 C6 N4 #10 O4 37 45 32 0 116.757 -1.100 0.028 -0.023 0.300 O4 N4 #10 C6 32 45 37 0 116.757 -1.100 0.007 -0.006 0.300 C6 N4 #10 O5 37 45 32 0 116.760 -1.097 0.028 -0.023 0.300 O5 N4 #10 C6 32 45 37 0 116.760 -1.097 0.007 -0.006 0.300 O4 N4 #10 O5 32 45 32 0 126.249 -1.787 0.007 -0.009 0.300 O5 N4 #10 O4 32 45 32 0 126.249 -1.787 0.007 -0.009 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7147 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 O1 #11 37 37 37 35 -0.133 0.000 0.035 C2 C1 O1 C6 #6 37 37 35 37 0.137 0.000 0.035 C6 C1 O1 C2 #2 37 37 35 37 -0.149 0.000 0.035 C1 C2 C3 N1 #7 37 37 37 61 0.000 0.000 0.035 C1 C2 N1 C3 #3 37 37 61 37 0.000 0.000 0.035 C3 C2 N1 C1 #1 37 37 61 37 0.000 0.000 0.035 C2 C3 C4 H1 #17 37 37 37 5 0.087 0.000 0.015 C2 C3 H1 C4 #4 37 37 5 37 -0.090 0.000 0.015 C4 C3 H1 C2 #2 37 37 5 37 0.089 0.000 0.015 C3 C4 C5 N3 #9 37 37 37 45 0.328 0.000 0.035 C3 C4 N3 C5 #5 37 37 45 37 -0.310 0.000 0.035 C5 C4 N3 C3 #3 37 37 45 37 0.321 0.000 0.035 C4 C5 C6 CL1 #16 37 37 37 12 1.132 0.001 0.035 C4 C5 CL1 C6 #6 37 37 12 37 -1.182 0.001 0.035 C6 C5 CL1 C4 #4 37 37 12 37 1.197 0.001 0.035 C1 C6 C5 N4 #10 37 37 37 45 -0.225 0.000 0.035 C1 C6 N4 C5 #5 37 37 45 37 0.213 0.000 0.035 C5 C6 N4 C1 #1 37 37 45 37 -0.210 0.000 0.035 C4 N3 O2 O3 #13 37 45 32 32 4.505 0.067 0.150 C4 N3 O3 O2 #12 37 45 32 32 -4.536 0.068 0.150 O2 N3 O3 C4 #4 32 45 32 37 5.029 0.083 0.150 C6 N4 O4 O5 #15 37 45 32 32 4.652 0.071 0.150 C6 N4 O5 O4 #14 37 45 32 32 -4.652 0.071 0.150 O4 N4 O5 C6 #6 32 45 32 37 5.152 0.087 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4507 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 -0.058 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H1 37 37 37 5 0 -179.956 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.264 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 CL1 37 37 37 12 0 178.397 0.005 0.000 7.000 0.000 C1 C6 #6 N4 #10 O4 37 37 45 32 0 -92.177 1.797 0.000 1.800 0.000 C1 C6 #6 N4 #10 O5 37 37 45 32 0 93.034 1.795 0.000 1.800 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -0.190 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 N4 37 37 37 45 0 179.553 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.449 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 N3 37 37 37 45 0 179.918 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.357 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 O1 37 37 37 35 0 -179.795 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.594 0.001 0.000 7.000 0.000 C3 C4 #4 C5 #5 CL1 37 37 37 12 0 -178.084 0.008 0.000 7.000 0.000 C3 C4 #4 N3 #9 O2 37 37 45 32 0 67.991 1.547 0.000 1.800 0.000 C3 C4 #4 N3 #9 O3 37 37 45 32 0 -106.951 1.647 0.000 1.800 0.000 C4 C3 #3 C2 #2 N1 37 37 37 61 0 179.910 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 N4 37 37 37 45 0 179.989 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 H1 37 37 37 5 0 179.450 0.001 0.000 7.000 0.000 C5 C4 #4 N3 #9 O2 37 37 45 32 0 -111.649 1.555 0.000 1.800 0.000 C5 C4 #4 N3 #9 O3 37 37 45 32 0 73.409 1.653 0.000 1.800 0.000 C5 C6 #6 C1 #1 O1 37 37 37 35 0 179.975 0.000 0.000 7.000 0.000 C5 C6 #6 N4 #10 O4 37 37 45 32 0 87.583 1.797 0.000 1.800 0.000 C5 C6 #6 N4 #10 O5 37 37 45 32 0 -87.205 1.796 0.000 1.800 0.000 C6 C1 #1 C2 #2 N1 37 37 37 61 0 -179.613 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 N3 37 37 37 45 0 -179.787 0.000 0.000 7.000 0.000 N1 C2 #2 C1 #1 O1 61 37 37 35 0 0.236 0.000 0.000 7.000 0.000 N1 C2 #2 C3 #3 H1 61 37 37 5 0 0.012 0.000 0.000 7.000 0.000 N3 C4 #4 C3 #3 H1 45 37 37 5 0 -0.183 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 CL1 45 37 37 12 0 1.535 0.005 0.000 7.000 0.000 N4 C6 #6 C1 #1 O1 45 37 37 35 0 -0.282 0.000 0.000 7.000 0.000 N4 C6 #6 C5 #5 CL1 45 37 37 12 0 -1.351 0.004 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 13.6132 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 20.005 28.185 56.390 -28.205 -21.768 13.587 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.833 3.466 5.166 -1.700 -1.965 4.193 0.068 C5 #5 C2 #2 2.812 3.729 5.511 -1.781 2.126 4.193 0.068 C6 #6 C3 #3 2.782 4.135 6.040 -1.905 -1.754 4.193 0.068 N1 #7 C4 #4 3.690 -0.045 0.164 -0.209 11.991 3.975 0.064 N1 #7 C5 #5 4.213 -0.057 0.030 -0.088 18.669 3.975 0.064 N1 #7 C6 #6 3.661 -0.039 0.180 -0.220 12.085 3.975 0.064 N2 #8 C1 #1 3.401 0.153 0.579 -0.426 6.071 4.055 0.068 N2 #8 C3 #3 3.360 0.204 0.665 -0.461 5.390 4.055 0.068 N3 #9 C1 #1 4.277 -0.065 0.042 -0.108 -11.902 4.115 0.069 N3 #9 C2 #2 3.703 -0.018 0.258 -0.275 8.305 4.115 0.069 N3 #9 C6 #6 3.726 -0.025 0.239 -0.265 7.956 4.115 0.069 N4 #10 C2 #2 3.731 -0.027 0.236 -0.262 8.245 4.115 0.069 N4 #10 C3 #3 4.241 -0.067 0.047 -0.114 -10.529 4.115 0.069 N4 #10 C4 #4 3.709 -0.020 0.253 -0.273 7.993 4.115 0.069 O1 #11 C3 #3 3.594 0.131 0.557 -0.427 8.499 4.251 0.072 O1 #11 C4 #4 4.100 -0.068 0.113 -0.182 -8.823 4.251 0.072 O1 #11 C5 #5 3.689 0.051 0.411 -0.361 -9.774 4.251 0.072 O1 #11 N1 #7 2.629 4.967 7.107 -2.140 -104.367 4.049 0.066 O1 #11 N2 #8 3.397 0.240 0.739 -0.498 39.298 4.122 0.071 O1 #11 N4 #10 2.899 2.824 4.363 -1.538 -63.504 4.178 0.073 O2 #12 C2 #2 4.240 -0.055 0.026 -0.082 -5.555 3.955 0.064 O2 #12 C3 #3 2.939 1.131 2.010 -0.880 6.499 3.955 0.064 O2 #12 C5 #5 3.310 0.154 0.563 -0.410 -6.823 3.955 0.064 O2 #12 C6 #6 4.496 -0.043 0.012 -0.055 -5.052 3.955 0.064 O3 #13 C2 #2 4.467 -0.045 0.013 -0.058 -5.275 3.955 0.064 O3 #13 C3 #3 3.246 0.237 0.702 -0.465 5.894 3.955 0.064 O3 #13 C5 #5 3.046 0.697 1.397 -0.700 -7.405 3.955 0.064 O3 #13 C6 #6 4.324 -0.051 0.020 -0.072 -5.250 3.955 0.064 O4 #14 C1 #1 3.199 0.314 0.824 -0.510 6.815 3.955 0.064 O4 #14 C2 #2 4.415 -0.047 0.015 -0.063 -5.337 3.955 0.064 O4 #14 C4 #4 4.368 -0.049 0.018 -0.067 -5.198 3.955 0.064 O4 #14 C5 #5 3.122 0.478 1.075 -0.597 -7.226 3.955 0.064 O4 #14 O1 #11 3.458 0.076 0.435 -0.359 40.802 4.030 0.066 O5 #15 C1 #1 3.206 0.303 0.806 -0.503 6.802 3.955 0.064 O5 #15 C2 #2 4.424 -0.047 0.015 -0.062 -5.326 3.955 0.064 O5 #15 C4 #4 4.366 -0.049 0.018 -0.067 -5.201 3.955 0.064 O5 #15 C5 #5 3.119 0.486 1.086 -0.600 -7.233 3.955 0.064 O5 #15 O1 #11 3.467 0.069 0.423 -0.354 40.707 4.030 0.066 CL1 #16 C1 #1 4.103 -0.136 0.154 -0.290 1.815 4.142 0.136 CL1 #16 C2 #2 4.544 -0.108 0.041 -0.149 -1.766 4.142 0.136 CL1 #16 C3 #3 4.045 -0.134 0.185 -0.319 1.615 4.142 0.136 CL1 #16 N3 #9 3.034 2.293 4.148 -1.855 -12.963 4.059 0.141 CL1 #16 N4 #10 3.002 2.623 4.608 -1.985 -13.098 4.059 0.141 CL1 #16 O2 #12 3.787 -0.132 0.188 -0.319 7.965 3.888 0.135 CL1 #16 O3 #13 3.256 0.315 1.168 -0.853 9.245 3.888 0.135 CL1 #16 O4 #14 3.403 0.057 0.698 -0.640 8.851 3.888 0.135 CL1 #16 O5 #15 3.420 0.038 0.659 -0.621 8.809 3.888 0.135 H1 #17 C1 #1 3.449 -0.011 0.081 -0.091 -1.826 3.793 0.025 H1 #17 C5 #5 3.433 -0.009 0.085 -0.094 1.898 3.793 0.025 H1 #17 C6 #6 3.871 -0.024 0.019 -0.043 1.690 3.793 0.025 H1 #17 N1 #7 2.685 0.253 0.562 -0.309 18.498 3.409 0.033 H1 #17 N2 #8 3.350 -0.024 0.065 -0.089 -7.209 3.563 0.030 H1 #17 N3 #9 2.629 0.752 1.229 -0.477 12.650 3.667 0.028 H1 #17 O2 #12 2.874 0.048 0.241 -0.194 -8.860 3.368 0.034 H1 #17 O3 #13 3.391 -0.034 0.032 -0.066 -7.527 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,4-BIS(PHENYLTHIO)-1,3-DITHIA-2LAMBDA-5-,4LAMBDA-5--DIPHOS 981051415 New Structure Name/Conformational Index: GETJOE RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S P1 #2 PTET S2 #3 S-P S3 #4 S C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC P1B #16 PTET S1B #17 S S2B #18 S-P S3B #19 S C1B #20 CB C2B #21 CB C6B #22 CB C3B #23 CB H1B #24 HC C5B #25 CB H5B #26 HC C4B #27 CB H2B #28 HC H4B #29 HC H3B #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 P1 #2 25 S2 #3 72 S3 #4 15 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 P1B #16 25 S1B #17 15 S2B #18 72 S3B #19 15 C1B #20 37 C2B #21 37 C6B #22 37 C3B #23 37 H1B #24 5 C5B #25 37 H5B #26 5 C4B #27 37 H2B #28 5 H4B #29 5 H3B #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 P1 #2 0.000 S2 #3 0.000 S3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 P1B #16 0.000 S1B #17 0.000 S2B #18 0.000 S3B #19 0.000 C1B #20 0.000 C2B #21 0.000 C6B #22 0.000 C3B #23 0.000 H1B #24 0.000 C5B #25 0.000 H5B #26 0.000 C4B #27 0.000 H2B #28 0.000 H4B #29 0.000 H3B #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.496 P1 #2 1.421 S2 #3 -0.677 S3 #4 -0.350 C1 #5 0.102 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.150 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 H5 #15 0.150 P1B #16 1.421 S1B #17 -0.496 S2B #18 -0.677 S3B #19 -0.350 C1B #20 0.102 C2B #21 -0.150 C6B #22 -0.150 C3B #23 -0.150 H1B #24 0.150 C5B #25 -0.150 H5B #26 0.150 C4B #27 -0.150 H2B #28 0.150 H4B #29 0.150 H3B #30 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -70.29988 Bond Stretching 2.38659 Angle Bending 7.79609 Out-of-Plane Bending 0.08220 Stretch-Bend -0.27164 Bond Torsion Rotatable Bonds 5.26578 Ring Bonds 4.57999 Total Torsion 9.84576 Nonbonded vdW Repulsion 64.08443 vdW Attraction -41.77257 Net vdW 22.31186 Electrostatic -112.45075 RMS gradient = 2.91E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 P1 #2 15 25 0 2.106 2.112 -0.006 0.006 2.319 S1 #1 P1B #16 15 25 0 2.106 2.112 -0.006 0.006 2.319 P1 #2 S2 #3 25 72 0 1.957 1.950 0.007 0.014 3.744 P1 #2 S3 #4 25 15 0 2.126 2.112 0.014 0.030 2.319 P1 #2 S1B #17 25 15 0 2.106 2.112 -0.006 0.006 2.319 S3 #4 C1 #5 15 37 0 1.768 1.765 0.003 0.003 3.565 C1 #5 C2 #6 37 37 0 1.398 1.374 0.024 0.224 5.573 C1 #5 C6 #10 37 37 0 1.398 1.374 0.024 0.224 5.573 C2 #6 C3 #7 37 37 0 1.396 1.374 0.022 0.186 5.573 C2 #6 H1 #11 37 5 0 1.088 1.084 0.004 0.006 5.306 C3 #7 C4 #8 37 37 0 1.393 1.374 0.019 0.145 5.573 C3 #7 H2 #12 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #8 C5 #9 37 37 0 1.393 1.374 0.019 0.145 5.573 C4 #8 H3 #13 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #9 C6 #10 37 37 0 1.396 1.374 0.022 0.187 5.573 C5 #9 H4 #14 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #10 H5 #15 37 5 0 1.088 1.084 0.004 0.006 5.306 P1B #16 S1B #17 25 15 0 2.106 2.112 -0.006 0.006 2.319 P1B #16 S2B #18 25 72 0 1.957 1.950 0.007 0.013 3.744 P1B #16 S3B #19 25 15 0 2.126 2.112 0.014 0.030 2.319 S3B #19 C1B #20 15 37 0 1.768 1.765 0.003 0.003 3.565 C1B #20 C2B #21 37 37 0 1.398 1.374 0.024 0.225 5.573 C1B #20 C6B #22 37 37 0 1.398 1.374 0.024 0.224 5.573 C2B #21 C3B #23 37 37 0 1.396 1.374 0.022 0.187 5.573 C2B #21 H1B #24 37 5 0 1.088 1.084 0.004 0.005 5.306 C6B #22 C5B #25 37 37 0 1.396 1.374 0.022 0.187 5.573 C6B #22 H5B #26 37 5 0 1.088 1.084 0.004 0.006 5.306 C3B #23 C4B #27 37 37 0 1.393 1.374 0.019 0.145 5.573 C3B #23 H2B #28 37 5 0 1.087 1.084 0.003 0.004 5.306 C5B #25 C4B #27 37 37 0 1.393 1.374 0.019 0.145 5.573 C5B #25 H4B #29 37 5 0 1.087 1.084 0.003 0.004 5.306 C4B #27 H3B #30 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 2.3866 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- P1 S1 #1 P1B 25 15 25 4 85.494 87.982 -2.488 0.142 1.030 S1 P1 #2 S2 15 25 72 0 115.248 119.729 -4.481 0.423 0.933 S1 P1 #2 S3 15 25 15 0 109.008 107.673 1.335 0.043 1.113 S1 P1 #2 S1B 15 25 15 4 94.509 93.138 1.371 0.052 1.264 S2 P1 #2 S3 72 25 15 0 112.390 119.729 -7.339 1.158 0.933 S2 P1 #2 S1B 72 25 15 0 115.246 119.729 -4.483 0.424 0.933 S3 P1 #2 S1B 15 25 15 0 109.010 107.673 1.337 0.043 1.113 P1 S3 #4 C1 25 15 37 0 103.197 95.428 7.769 1.467 1.172 S3 C1 #5 C2 15 37 37 0 120.201 121.037 -0.836 0.012 0.755 S3 C1 #5 C6 15 37 37 0 120.195 121.037 -0.842 0.012 0.755 C2 C1 #5 C6 37 37 37 0 119.360 119.977 -0.617 0.006 0.669 C1 C2 #6 C3 37 37 37 0 120.289 119.977 0.312 0.001 0.669 C1 C2 #6 H1 37 37 5 0 120.977 120.571 0.406 0.002 0.563 C3 C2 #6 H1 37 37 5 0 118.728 120.571 -1.843 0.042 0.563 C2 C3 #7 C4 37 37 37 0 120.030 119.977 0.053 0.000 0.669 C2 C3 #7 H2 37 37 5 0 120.097 120.571 -0.474 0.003 0.563 C4 C3 #7 H2 37 37 5 0 119.873 120.571 -0.698 0.006 0.563 C3 C4 #8 C5 37 37 37 0 119.972 119.977 -0.005 0.000 0.669 C3 C4 #8 H3 37 37 5 0 120.012 120.571 -0.559 0.004 0.563 C5 C4 #8 H3 37 37 5 0 120.016 120.571 -0.555 0.004 0.563 C4 C5 #9 C6 37 37 37 0 120.033 119.977 0.056 0.000 0.669 C4 C5 #9 H4 37 37 5 0 119.871 120.571 -0.700 0.006 0.563 C6 C5 #9 H4 37 37 5 0 120.095 120.571 -0.476 0.003 0.563 C1 C6 #10 C5 37 37 37 0 120.285 119.977 0.308 0.001 0.669 C1 C6 #10 H5 37 37 5 0 120.985 120.571 0.414 0.002 0.563 C5 C6 #10 H5 37 37 5 0 118.724 120.571 -1.847 0.043 0.563 S1 P1B #16 S1B 15 25 15 4 94.506 93.138 1.368 0.051 1.264 S1 P1B #16 S2B 15 25 72 0 115.248 119.729 -4.481 0.424 0.933 S1 P1B #16 S3B 15 25 15 0 109.011 107.673 1.338 0.043 1.113 S1B P1B #16 S2B 15 25 72 0 115.246 119.729 -4.483 0.424 0.933 S1B P1B #16 S3B 15 25 15 0 109.008 107.673 1.335 0.043 1.113 S2B P1B #16 S3B 72 25 15 0 112.392 119.729 -7.337 1.157 0.933 P1 S1B #17 P1B 25 15 25 4 85.492 87.982 -2.490 0.142 1.030 P1B S3B #19 C1B 25 15 37 0 103.195 95.428 7.767 1.466 1.172 S3B C1B #20 C2B 15 37 37 0 120.195 121.037 -0.842 0.012 0.755 S3B C1B #20 C6B 15 37 37 0 120.197 121.037 -0.840 0.012 0.755 C2B C1B #20 C6B 37 37 37 0 119.364 119.977 -0.613 0.006 0.669 C1B C2B #21 C3B 37 37 37 0 120.283 119.977 0.306 0.001 0.669 C1B C2B #21 H1B 37 37 5 0 120.981 120.571 0.410 0.002 0.563 C3B C2B #21 H1B 37 37 5 0 118.730 120.571 -1.841 0.042 0.563 C1B C6B #22 C5B 37 37 37 0 120.285 119.977 0.308 0.001 0.669 C1B C6B #22 H5B 37 37 5 0 120.985 120.571 0.414 0.002 0.563 C5B C6B #22 H5B 37 37 5 0 118.724 120.571 -1.847 0.043 0.563 C2B C3B #23 C4B 37 37 37 0 120.032 119.977 0.055 0.000 0.669 C2B C3B #23 H2B 37 37 5 0 120.091 120.571 -0.480 0.003 0.563 C4B C3B #23 H2B 37 37 5 0 119.877 120.571 -0.694 0.006 0.563 C6B C5B #25 C4B 37 37 37 0 120.033 119.977 0.056 0.000 0.669 C6B C5B #25 H4B 37 37 5 0 120.095 120.571 -0.476 0.003 0.563 C4B C5B #25 H4B 37 37 5 0 119.871 120.571 -0.700 0.006 0.563 C3B C4B #27 C5B 37 37 37 0 119.972 119.977 -0.005 0.000 0.669 C3B C4B #27 H3B 37 37 5 0 120.009 120.571 -0.562 0.004 0.563 C5B C4B #27 H3B 37 37 5 0 120.020 120.571 -0.551 0.004 0.563 TOTAL ANGLE STRAIN ENERGY = 7.7961 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- P1 S1 #1 P1B 25 15 25 4 85.494 -2.488 -0.006 0.009 0.250 P1B S1 #1 P1 25 15 25 4 85.494 -2.488 -0.006 0.009 0.250 S1 P1 #2 S2 15 25 72 0 115.248 -4.481 -0.006 0.017 0.250 S2 P1 #2 S1 72 25 15 0 115.248 -4.481 0.007 -0.020 0.250 S1 P1 #2 S3 15 25 15 0 109.008 1.335 -0.006 -0.005 0.250 S3 P1 #2 S1 15 25 15 0 109.008 1.335 0.014 0.011 0.250 S1 P1 #2 S1B 15 25 15 4 94.509 1.371 -0.006 -0.005 0.250 S1B P1 #2 S1 15 25 15 4 94.509 1.371 -0.006 -0.005 0.250 S2 P1 #2 S3 72 25 15 0 112.390 -7.339 0.007 -0.033 0.250 S3 P1 #2 S2 15 25 72 0 112.390 -7.339 0.014 -0.062 0.250 S2 P1 #2 S1B 72 25 15 0 115.246 -4.483 0.007 -0.020 0.250 S1B P1 #2 S2 15 25 72 0 115.246 -4.483 -0.006 0.017 0.250 S3 P1 #2 S1B 15 25 15 0 109.010 1.337 0.014 0.011 0.250 S1B P1 #2 S3 15 25 15 0 109.010 1.337 -0.006 -0.005 0.250 P1 S3 #4 C1 25 15 37 0 103.197 7.769 0.014 0.066 0.250 C1 S3 #4 P1 37 15 25 0 103.197 7.769 0.003 0.016 0.250 S3 C1 #5 C2 15 37 37 0 120.201 -0.836 0.003 -0.005 0.650 C2 C1 #5 S3 37 37 15 0 120.201 -0.836 0.024 -0.013 0.259 S3 C1 #5 C6 15 37 37 0 120.195 -0.842 0.003 -0.005 0.650 C6 C1 #5 S3 37 37 15 0 120.195 -0.842 0.024 -0.013 0.259 C2 C1 #5 C6 37 37 37 0 119.360 -0.617 0.024 0.015 -0.411 C6 C1 #5 C2 37 37 37 0 119.360 -0.617 0.024 0.015 -0.411 C1 C2 #6 C3 37 37 37 0 120.289 0.312 0.024 -0.008 -0.411 C3 C2 #6 C1 37 37 37 0 120.289 0.312 0.022 -0.007 -0.411 C1 C2 #6 H1 37 37 5 0 120.977 0.406 0.024 0.006 0.250 H1 C2 #6 C1 5 37 37 0 120.977 0.406 0.004 0.001 0.279 C3 C2 #6 H1 37 37 5 0 118.728 -1.843 0.022 -0.025 0.250 H1 C2 #6 C3 5 37 37 0 118.728 -1.843 0.004 -0.005 0.279 C2 C3 #7 C4 37 37 37 0 120.030 0.053 0.022 -0.001 -0.411 C4 C3 #7 C2 37 37 37 0 120.030 0.053 0.019 -0.001 -0.411 C2 C3 #7 H2 37 37 5 0 120.097 -0.474 0.022 -0.007 0.250 H2 C3 #7 C2 5 37 37 0 120.097 -0.474 0.003 -0.001 0.279 C4 C3 #7 H2 37 37 5 0 119.873 -0.698 0.019 -0.009 0.250 H2 C3 #7 C4 5 37 37 0 119.873 -0.698 0.003 -0.002 0.279 C3 C4 #8 C5 37 37 37 0 119.972 -0.005 0.019 0.000 -0.411 C5 C4 #8 C3 37 37 37 0 119.972 -0.005 0.019 0.000 -0.411 C3 C4 #8 H3 37 37 5 0 120.012 -0.559 0.019 -0.007 0.250 H3 C4 #8 C3 5 37 37 0 120.012 -0.559 0.003 -0.001 0.279 C5 C4 #8 H3 37 37 5 0 120.016 -0.555 0.019 -0.007 0.250 H3 C4 #8 C5 5 37 37 0 120.016 -0.555 0.003 -0.001 0.279 C4 C5 #9 C6 37 37 37 0 120.033 0.056 0.019 -0.001 -0.411 C6 C5 #9 C4 37 37 37 0 120.033 0.056 0.022 -0.001 -0.411 C4 C5 #9 H4 37 37 5 0 119.871 -0.700 0.019 -0.009 0.250 H4 C5 #9 C4 5 37 37 0 119.871 -0.700 0.003 -0.002 0.279 C6 C5 #9 H4 37 37 5 0 120.095 -0.476 0.022 -0.007 0.250 H4 C5 #9 C6 5 37 37 0 120.095 -0.476 0.003 -0.001 0.279 C1 C6 #10 C5 37 37 37 0 120.285 0.308 0.024 -0.008 -0.411 C5 C6 #10 C1 37 37 37 0 120.285 0.308 0.022 -0.007 -0.411 C1 C6 #10 H5 37 37 5 0 120.985 0.414 0.024 0.006 0.250 H5 C6 #10 C1 5 37 37 0 120.985 0.414 0.004 0.001 0.279 C5 C6 #10 H5 37 37 5 0 118.724 -1.847 0.022 -0.026 0.250 H5 C6 #10 C5 5 37 37 0 118.724 -1.847 0.004 -0.005 0.279 S1 P1B #16 S1B 15 25 15 4 94.506 1.368 -0.006 -0.005 0.250 S1B P1B #16 S1 15 25 15 4 94.506 1.368 -0.006 -0.005 0.250 S1 P1B #16 S2B 15 25 72 0 115.248 -4.481 -0.006 0.016 0.250 S2B P1B #16 S1 72 25 15 0 115.248 -4.481 0.007 -0.020 0.250 S1 P1B #16 S3B 15 25 15 0 109.011 1.338 -0.006 -0.005 0.250 S3B P1B #16 S1 15 25 15 0 109.011 1.338 0.014 0.011 0.250 S1B P1B #16 S2B 15 25 72 0 115.246 -4.483 -0.006 0.016 0.250 S2B P1B #16 S1B 72 25 15 0 115.246 -4.483 0.007 -0.020 0.250 S1B P1B #16 S3B 15 25 15 0 109.008 1.335 -0.006 -0.005 0.250 S3B P1B #16 S1B 15 25 15 0 109.008 1.335 0.014 0.011 0.250 S2B P1B #16 S3B 72 25 15 0 112.392 -7.337 0.007 -0.033 0.250 S3B P1B #16 S2B 15 25 72 0 112.392 -7.337 0.014 -0.062 0.250 P1 S1B #17 P1B 25 15 25 4 85.492 -2.490 -0.006 0.009 0.250 P1B S1B #17 P1 25 15 25 4 85.492 -2.490 -0.006 0.009 0.250 P1B S3B #19 C1B 25 15 37 0 103.195 7.767 0.014 0.066 0.250 C1B S3B #19 P1B 37 15 25 0 103.195 7.767 0.003 0.017 0.250 S3B C1B #20 C2B 15 37 37 0 120.195 -0.842 0.003 -0.005 0.650 C2B C1B #20 S3B 37 37 15 0 120.195 -0.842 0.024 -0.013 0.259 S3B C1B #20 C6B 15 37 37 0 120.197 -0.840 0.003 -0.005 0.650 C6B C1B #20 S3B 37 37 15 0 120.197 -0.840 0.024 -0.013 0.259 C2B C1B #20 C6B 37 37 37 0 119.364 -0.613 0.024 0.015 -0.411 C6B C1B #20 C2B 37 37 37 0 119.364 -0.613 0.024 0.015 -0.411 C1B C2B #21 C3B 37 37 37 0 120.283 0.306 0.024 -0.008 -0.411 C3B C2B #21 C1B 37 37 37 0 120.283 0.306 0.022 -0.007 -0.411 C1B C2B #21 H1B 37 37 5 0 120.981 0.410 0.024 0.006 0.250 H1B C2B #21 C1B 5 37 37 0 120.981 0.410 0.004 0.001 0.279 C3B C2B #21 H1B 37 37 5 0 118.730 -1.841 0.022 -0.026 0.250 H1B C2B #21 C3B 5 37 37 0 118.730 -1.841 0.004 -0.005 0.279 C1B C6B #22 C5B 37 37 37 0 120.285 0.308 0.024 -0.008 -0.411 C5B C6B #22 C1B 37 37 37 0 120.285 0.308 0.022 -0.007 -0.411 C1B C6B #22 H5B 37 37 5 0 120.985 0.414 0.024 0.006 0.250 H5B C6B #22 C1B 5 37 37 0 120.985 0.414 0.004 0.001 0.279 C5B C6B #22 H5B 37 37 5 0 118.724 -1.847 0.022 -0.026 0.250 H5B C6B #22 C5B 5 37 37 0 118.724 -1.847 0.004 -0.005 0.279 C2B C3B #23 C4B 37 37 37 0 120.032 0.055 0.022 -0.001 -0.411 C4B C3B #23 C2B 37 37 37 0 120.032 0.055 0.019 -0.001 -0.411 C2B C3B #23 H2B 37 37 5 0 120.091 -0.480 0.022 -0.007 0.250 H2B C3B #23 C2B 5 37 37 0 120.091 -0.480 0.003 -0.001 0.279 C4B C3B #23 H2B 37 37 5 0 119.877 -0.694 0.019 -0.008 0.250 H2B C3B #23 C4B 5 37 37 0 119.877 -0.694 0.003 -0.002 0.279 C6B C5B #25 C4B 37 37 37 0 120.033 0.056 0.022 -0.001 -0.411 C4B C5B #25 C6B 37 37 37 0 120.033 0.056 0.019 -0.001 -0.411 C6B C5B #25 H4B 37 37 5 0 120.095 -0.476 0.022 -0.007 0.250 H4B C5B #25 C6B 5 37 37 0 120.095 -0.476 0.003 -0.001 0.279 C4B C5B #25 H4B 37 37 5 0 119.871 -0.700 0.019 -0.009 0.250 H4B C5B #25 C4B 5 37 37 0 119.871 -0.700 0.003 -0.002 0.279 C3B C4B #27 C5B 37 37 37 0 119.972 -0.005 0.019 0.000 -0.411 C5B C4B #27 C3B 37 37 37 0 119.972 -0.005 0.019 0.000 -0.411 C3B C4B #27 H3B 37 37 5 0 120.009 -0.562 0.019 -0.007 0.250 H3B C4B #27 C3B 5 37 37 0 120.009 -0.562 0.003 -0.001 0.279 C5B C4B #27 H3B 37 37 5 0 120.020 -0.551 0.019 -0.007 0.250 H3B C4B #27 C5B 5 37 37 0 120.020 -0.551 0.003 -0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2716 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S3 C1 C2 C6 #10 15 37 37 37 4.935 0.013 0.025 S3 C1 C6 C2 #6 15 37 37 37 -4.935 0.013 0.025 C2 C1 C6 S3 #4 37 37 37 15 4.893 0.013 0.025 C1 C2 C3 H1 #11 37 37 37 5 -0.786 0.000 0.015 C1 C2 H1 C3 #7 37 37 5 37 0.791 0.000 0.015 C3 C2 H1 C1 #5 37 37 5 37 -0.774 0.000 0.015 C2 C3 C4 H2 #12 37 37 37 5 -0.158 0.000 0.015 C2 C3 H2 C4 #8 37 37 5 37 0.158 0.000 0.015 C4 C3 H2 C2 #6 37 37 5 37 -0.158 0.000 0.015 C3 C4 C5 H3 #13 37 37 37 5 0.000 0.000 0.015 C3 C4 H3 C5 #9 37 37 5 37 0.000 0.000 0.015 C5 C4 H3 C3 #7 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H4 #14 37 37 37 5 -0.157 0.000 0.015 C4 C5 H4 C6 #10 37 37 5 37 0.157 0.000 0.015 C6 C5 H4 C4 #8 37 37 5 37 -0.157 0.000 0.015 C1 C6 C5 H5 #15 37 37 37 5 0.783 0.000 0.015 C1 C6 H5 C5 #9 37 37 5 37 -0.789 0.000 0.015 C5 C6 H5 C1 #5 37 37 5 37 0.771 0.000 0.015 S3B C1B C2B C6B #22 15 37 37 37 -4.938 0.013 0.025 S3B C1B C6B C2B #21 15 37 37 37 4.938 0.013 0.025 C2B C1B C6B S3B #19 37 37 37 15 -4.897 0.013 0.025 C1B C2B C3B H1B #24 37 37 37 5 0.779 0.000 0.015 C1B C2B H1B C3B #23 37 37 5 37 -0.784 0.000 0.015 C3B C2B H1B C1B #20 37 37 5 37 0.767 0.000 0.015 C1B C6B C5B H5B #26 37 37 37 5 -0.783 0.000 0.015 C1B C6B H5B C5B #25 37 37 5 37 0.789 0.000 0.015 C5B C6B H5B C1B #20 37 37 5 37 -0.771 0.000 0.015 C2B C3B C4B H2B #28 37 37 37 5 0.163 0.000 0.015 C2B C3B H2B C4B #27 37 37 5 37 -0.163 0.000 0.015 C4B C3B H2B C2B #21 37 37 5 37 0.163 0.000 0.015 C6B C5B C4B H4B #29 37 37 37 5 -0.157 0.000 0.015 C6B C5B H4B C4B #27 37 37 5 37 0.157 0.000 0.015 C4B C5B H4B C6B #22 37 37 5 37 -0.157 0.000 0.015 C3B C4B C5B H3B #30 37 37 37 5 0.000 0.000 0.015 C3B C4B H3B C5B #25 37 37 5 37 0.000 0.000 0.015 C5B C4B H3B C3B #23 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0822 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 P1 #2 S3 #4 C1 15 25 15 37 0 -50.963 0.020 0.000 0.000 0.358 S1 P1 #2 S1B #17 P1B 15 25 15 25 4 0.000 0.358 0.000 0.000 0.358 S1 P1B #16 S1B #17 P1 15 25 15 25 4 0.000 0.358 0.000 0.000 0.358 S1 P1B #16 S3B #19 C1B 15 25 15 37 0 -50.961 0.020 0.000 0.000 0.358 P1 S1 #1 P1B #16 S1B 25 15 25 15 4 0.000 0.358 0.000 0.000 0.358 P1 S1 #1 P1B #16 S2B 25 15 25 72 0 -120.676 0.358 0.000 0.000 0.358 P1 S1 #1 P1B #16 S3B 25 15 25 15 0 111.883 0.342 0.000 0.000 0.358 P1 S3 #4 C1 #5 C2 25 15 37 37 0 -92.855 1.297 0.000 1.300 0.000 P1 S3 #4 C1 #5 C6 25 15 37 37 0 92.857 1.297 0.000 1.300 0.000 P1 S1B #17 P1B #16 S2B 25 15 25 72 0 120.677 0.358 0.000 0.000 0.358 P1 S1B #17 P1B #16 S3B 25 15 25 15 0 -111.885 0.342 0.000 0.000 0.358 S2 P1 #2 S1 #1 P1B 72 25 15 25 0 -120.677 0.358 0.000 0.000 0.358 S2 P1 #2 S3 #4 C1 72 25 15 37 0 179.998 0.000 0.000 0.000 0.358 S2 P1 #2 S1B #17 P1B 72 25 15 25 0 120.679 0.358 0.000 0.000 0.358 S3 P1 #2 S1 #1 P1B 15 25 15 25 0 111.885 0.342 0.000 0.000 0.358 S3 P1 #2 S1B #17 P1B 15 25 15 25 0 -111.884 0.342 0.000 0.000 0.358 S3 C1 #5 C2 #6 C3 15 37 37 37 0 -176.341 0.029 0.000 7.000 0.000 S3 C1 #5 C2 #6 H1 15 37 37 5 0 2.743 0.016 0.000 7.000 0.000 S3 C1 #5 C6 #10 C5 15 37 37 37 0 176.343 0.028 0.000 7.000 0.000 S3 C1 #5 C6 #10 H5 15 37 37 5 0 -2.744 0.016 0.000 7.000 0.000 C1 S3 #4 P1 #2 S1B 37 15 25 15 0 50.962 0.020 0.000 0.000 0.358 C1 C2 #6 C3 #7 C4 37 37 37 37 0 0.828 0.001 0.000 7.000 0.000 C1 C2 #6 C3 #7 H2 37 37 37 5 0 -179.354 0.001 0.000 7.000 0.000 C1 C6 #10 C5 #9 C4 37 37 37 37 0 -0.831 0.001 0.000 7.000 0.000 C1 C6 #10 C5 #9 H4 37 37 37 5 0 179.350 0.001 0.000 7.000 0.000 C2 C1 #5 C6 #10 C5 37 37 37 37 0 2.007 0.009 0.000 7.000 0.000 C2 C1 #5 C6 #10 H5 37 37 37 5 0 -177.080 0.018 0.000 7.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 0.366 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H3 37 37 37 5 0 -179.609 0.000 0.000 7.000 0.000 C3 C2 #6 C1 #5 C6 37 37 37 37 0 -2.005 0.009 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.364 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 H4 37 37 37 5 0 179.455 0.001 0.000 7.000 0.000 C4 C3 #7 C2 #6 H1 37 37 37 5 0 -178.275 0.006 0.000 7.000 0.000 C4 C5 #9 C6 #10 H5 37 37 37 5 0 178.275 0.006 0.000 7.000 0.000 C5 C4 #8 C3 #7 H2 37 37 37 5 0 -179.452 0.001 0.000 7.000 0.000 C6 C1 #5 C2 #6 H1 37 37 37 5 0 177.078 0.018 0.000 7.000 0.000 C6 C5 #9 C4 #8 H3 37 37 37 5 0 179.611 0.000 0.000 7.000 0.000 H1 C2 #6 C3 #7 H2 5 37 37 5 0 1.542 0.005 0.000 7.000 0.000 H2 C3 #7 C4 #8 H3 5 37 37 5 0 0.573 0.001 0.000 7.000 0.000 H3 C4 #8 C5 #9 H4 5 37 37 5 0 -0.571 0.001 0.000 7.000 0.000 H4 C5 #9 C6 #10 H5 5 37 37 5 0 -1.543 0.005 0.000 7.000 0.000 P1B S1 #1 P1 #2 S1B 25 15 25 15 4 0.000 0.358 0.000 0.000 0.358 P1B S3B #19 C1B #20 C2B 25 15 37 37 0 92.858 1.297 0.000 1.300 0.000 P1B S3B #19 C1B #20 C6B 25 15 37 37 0 -92.858 1.297 0.000 1.300 0.000 S1B P1B #16 S3B #19 C1B 15 25 15 37 0 50.960 0.020 0.000 0.000 0.358 S2B P1B #16 S3B #19 C1B 72 25 15 37 0 179.998 0.000 0.000 0.000 0.358 S3B C1B #20 C2B #21 C3B 15 37 37 37 0 176.342 0.028 0.000 7.000 0.000 S3B C1B #20 C2B #21 H1B 15 37 37 5 0 -2.750 0.016 0.000 7.000 0.000 S3B C1B #20 C6B #22 C5B 15 37 37 37 0 -176.341 0.029 0.000 7.000 0.000 S3B C1B #20 C6B #22 H5B 15 37 37 5 0 2.746 0.016 0.000 7.000 0.000 C1B C2B #21 C3B #23 C4B 37 37 37 37 0 -0.833 0.001 0.000 7.000 0.000 C1B C2B #21 C3B #23 H2B 37 37 37 5 0 179.355 0.001 0.000 7.000 0.000 C1B C6B #22 C5B #25 C4B 37 37 37 37 0 0.831 0.001 0.000 7.000 0.000 C1B C6B #22 C5B #25 H4B 37 37 37 5 0 -179.350 0.001 0.000 7.000 0.000 C2B C1B #20 C6B #22 C5B 37 37 37 37 0 -2.009 0.009 0.000 7.000 0.000 C2B C1B #20 C6B #22 H5B 37 37 37 5 0 177.077 0.018 0.000 7.000 0.000 C2B C3B #23 C4B #27 C5B 37 37 37 37 0 -0.363 0.000 0.000 7.000 0.000 C2B C3B #23 C4B #27 H3B 37 37 37 5 0 179.615 0.000 0.000 7.000 0.000 C6B C1B #20 C2B #21 C3B 37 37 37 37 0 2.010 0.009 0.000 7.000 0.000 C6B C1B #20 C2B #21 H1B 37 37 37 5 0 -177.081 0.018 0.000 7.000 0.000 C6B C5B #25 C4B #27 C3B 37 37 37 37 0 0.364 0.000 0.000 7.000 0.000 C6B C5B #25 C4B #27 H3B 37 37 37 5 0 -179.614 0.000 0.000 7.000 0.000 C3B C4B #27 C5B #25 H4B 37 37 37 5 0 -179.455 0.001 0.000 7.000 0.000 H1B C2B #21 C3B #23 C4B 5 37 37 37 0 178.278 0.006 0.000 7.000 0.000 H1B C2B #21 C3B #23 H2B 5 37 37 5 0 -1.533 0.005 0.000 7.000 0.000 C5B C4B #27 C3B #23 H2B 37 37 37 5 0 179.449 0.001 0.000 7.000 0.000 H5B C6B #22 C5B #25 C4B 5 37 37 37 0 -178.276 0.006 0.000 7.000 0.000 H5B C6B #22 C5B #25 H4B 5 37 37 5 0 1.543 0.005 0.000 7.000 0.000 H2B C3B #23 C4B #27 H3B 5 37 37 5 0 -0.573 0.001 0.000 7.000 0.000 H4B C5B #25 C4B #27 H3B 5 37 37 5 0 0.567 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.8458 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -84.873 22.312 64.084 -41.773 -112.451 5.266 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #5 S1 #1 3.598 0.293 1.127 -0.833 -3.437 4.286 0.134 C1 #5 S2 #3 4.816 -0.108 0.049 -0.157 -3.519 4.478 0.127 C2 #6 S1 #1 4.547 -0.119 0.062 -0.181 5.375 4.286 0.134 C2 #6 P1 #2 3.839 -0.117 0.207 -0.323 -13.654 3.995 0.125 C3 #7 S3 #4 4.052 -0.114 0.272 -0.386 3.183 4.286 0.134 C4 #8 S3 #4 4.565 -0.118 0.059 -0.177 3.772 4.286 0.134 C4 #8 C1 #5 2.799 3.908 5.744 -1.836 -1.331 4.193 0.068 C5 #9 S1 #1 4.572 -0.117 0.058 -0.175 5.345 4.286 0.134 C5 #9 S3 #4 4.052 -0.114 0.272 -0.386 3.183 4.286 0.134 C5 #9 C2 #6 2.788 4.052 5.932 -1.880 1.974 4.193 0.068 C6 #10 S1 #1 3.634 0.224 1.006 -0.782 6.706 4.286 0.134 C6 #10 P1 #2 3.839 -0.117 0.207 -0.323 -13.655 3.995 0.125 C6 #10 C3 #7 2.788 4.051 5.931 -1.880 1.974 4.193 0.068 H1 #11 P1 #2 3.891 -0.042 0.013 -0.055 17.966 3.449 0.061 H1 #11 S3 #4 2.910 0.816 1.437 -0.621 -4.411 3.929 0.044 H1 #11 C4 #8 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H1 #11 C5 #9 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H1 #11 C6 #10 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025 H2 #12 C1 #5 3.408 -0.006 0.093 -0.099 1.096 3.793 0.025 H2 #12 C5 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H2 #12 C6 #10 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H2 #12 H1 #11 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H3 #13 C1 #5 3.886 -0.024 0.018 -0.042 1.285 3.793 0.025 H3 #13 C2 #6 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #13 C6 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #13 H2 #12 2.479 0.055 0.195 -0.140 2.216 2.970 0.022 H4 #14 C1 #5 3.408 -0.006 0.093 -0.099 1.096 3.793 0.025 H4 #14 C2 #6 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H4 #14 C3 #7 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H4 #14 H3 #13 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H5 #15 S1 #1 3.432 0.022 0.237 -0.215 -7.095 3.929 0.044 H5 #15 P1 #2 3.891 -0.042 0.013 -0.055 17.966 3.449 0.061 H5 #15 S3 #4 2.910 0.816 1.437 -0.621 -4.411 3.929 0.044 H5 #15 C2 #6 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025 H5 #15 C3 #7 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H5 #15 C4 #8 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H5 #15 H4 #14 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 P1B #16 S2 #3 4.363 -0.208 0.193 -0.401 -54.326 4.336 0.209 P1B #16 S3 #4 4.304 -0.218 0.130 -0.348 -28.414 4.109 0.236 P1B #16 C1 #5 3.980 -0.125 0.131 -0.255 11.888 3.995 0.125 P1B #16 C2 #6 4.295 -0.106 0.049 -0.155 -16.293 3.995 0.125 P1B #16 C3 #7 4.830 -0.061 0.010 -0.071 -14.508 3.995 0.125 P1B #16 C5 #9 4.830 -0.061 0.010 -0.071 -14.508 3.995 0.125 P1B #16 C6 #10 4.295 -0.106 0.049 -0.155 -16.293 3.995 0.125 S1B #17 C1 #5 3.598 0.293 1.127 -0.833 -3.437 4.286 0.134 S1B #17 C2 #6 3.634 0.224 1.006 -0.782 6.706 4.286 0.134 S1B #17 C3 #7 4.572 -0.117 0.058 -0.175 5.345 4.286 0.134 S1B #17 C6 #10 4.547 -0.119 0.062 -0.181 5.375 4.286 0.134 S1B #17 H1 #11 3.432 0.022 0.237 -0.215 -7.095 3.929 0.044 S2B #18 P1 #2 4.363 -0.208 0.193 -0.402 -54.326 4.336 0.209 S2B #18 S3 #4 5.120 -0.184 0.055 -0.240 15.203 4.546 0.261 S2B #18 C1 #5 4.086 -0.062 0.399 -0.461 -5.519 4.478 0.127 S2B #18 C2 #6 4.069 -0.054 0.420 -0.474 8.191 4.478 0.127 S2B #18 C3 #7 4.000 -0.013 0.517 -0.530 8.331 4.478 0.127 S2B #18 C4 #8 3.962 0.016 0.580 -0.564 8.410 4.478 0.127 S2B #18 C5 #9 4.000 -0.013 0.517 -0.530 8.331 4.478 0.127 S2B #18 C6 #10 4.069 -0.054 0.420 -0.474 8.191 4.478 0.127 S2B #18 H1 #11 4.606 -0.029 0.011 -0.040 -7.246 4.182 0.037 S2B #18 H2 #12 4.476 -0.032 0.015 -0.048 -7.453 4.182 0.037 S2B #18 H3 #13 4.408 -0.034 0.019 -0.053 -7.568 4.182 0.037 S2B #18 H4 #14 4.476 -0.032 0.015 -0.048 -7.453 4.182 0.037 S2B #18 H5 #15 4.606 -0.029 0.011 -0.040 -7.246 4.182 0.037 S3B #19 P1 #2 4.304 -0.218 0.130 -0.348 -28.414 4.109 0.236 S3B #19 S2 #3 5.120 -0.184 0.055 -0.239 15.203 4.546 0.261 C1B #20 S1 #1 3.598 0.293 1.127 -0.833 -3.437 4.286 0.134 C1B #20 P1 #2 3.980 -0.125 0.131 -0.255 11.888 3.995 0.125 C1B #20 S2 #3 4.086 -0.062 0.399 -0.461 -5.519 4.478 0.127 C1B #20 S1B #17 3.598 0.293 1.127 -0.833 -3.437 4.286 0.134 C1B #20 S2B #18 4.816 -0.108 0.049 -0.157 -3.519 4.478 0.127 C2B #21 S1 #1 3.634 0.224 1.006 -0.782 6.706 4.286 0.134 C2B #21 P1 #2 4.295 -0.106 0.049 -0.155 -16.293 3.995 0.125 C2B #21 S2 #3 4.069 -0.054 0.420 -0.474 8.191 4.478 0.127 C2B #21 P1B #16 3.839 -0.117 0.207 -0.323 -13.654 3.995 0.125 C2B #21 S1B #17 4.547 -0.119 0.062 -0.181 5.375 4.286 0.134 C6B #22 S1 #1 4.547 -0.119 0.062 -0.181 5.375 4.286 0.134 C6B #22 P1 #2 4.295 -0.106 0.049 -0.155 -16.293 3.995 0.125 C6B #22 S2 #3 4.069 -0.054 0.420 -0.474 8.191 4.478 0.127 C6B #22 P1B #16 3.839 -0.117 0.207 -0.323 -13.654 3.995 0.125 C6B #22 S1B #17 3.634 0.224 1.006 -0.782 6.706 4.286 0.134 C3B #23 S1 #1 4.572 -0.117 0.058 -0.175 5.345 4.286 0.134 C3B #23 P1 #2 4.830 -0.061 0.010 -0.071 -14.508 3.995 0.125 C3B #23 S2 #3 4.000 -0.013 0.517 -0.530 8.331 4.478 0.127 C3B #23 S3B #19 4.052 -0.114 0.272 -0.386 3.183 4.286 0.134 C3B #23 C6B #22 2.788 4.051 5.931 -1.880 1.974 4.193 0.068 H1B #24 S1 #1 3.432 0.022 0.237 -0.215 -7.095 3.929 0.044 H1B #24 S2 #3 4.606 -0.029 0.011 -0.040 -7.246 4.182 0.037 H1B #24 P1B #16 3.891 -0.042 0.013 -0.055 17.966 3.449 0.061 H1B #24 S3B #19 2.910 0.816 1.437 -0.621 -4.411 3.929 0.044 H1B #24 C6B #22 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025 C5B #25 P1 #2 4.830 -0.061 0.010 -0.071 -14.508 3.995 0.125 C5B #25 S2 #3 4.000 -0.013 0.517 -0.530 8.331 4.478 0.127 C5B #25 S1B #17 4.572 -0.117 0.058 -0.175 5.345 4.286 0.134 C5B #25 S3B #19 4.052 -0.114 0.272 -0.386 3.183 4.286 0.134 C5B #25 C2B #21 2.788 4.051 5.931 -1.880 1.974 4.193 0.068 C5B #25 H1B #24 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H5B #26 S2 #3 4.606 -0.029 0.011 -0.040 -7.246 4.182 0.037 H5B #26 P1B #16 3.891 -0.042 0.013 -0.055 17.966 3.449 0.061 H5B #26 S1B #17 3.432 0.022 0.237 -0.215 -7.095 3.929 0.044 H5B #26 S3B #19 2.910 0.815 1.437 -0.621 -4.411 3.929 0.044 H5B #26 C2B #21 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025 H5B #26 C3B #23 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 C4B #27 S2 #3 3.962 0.016 0.580 -0.564 8.410 4.478 0.127 C4B #27 S3B #19 4.565 -0.118 0.059 -0.177 3.772 4.286 0.134 C4B #27 C1B #20 2.799 3.908 5.744 -1.836 -1.331 4.193 0.068 C4B #27 H1B #24 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 C4B #27 H5B #26 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H2B #28 S2 #3 4.476 -0.032 0.015 -0.048 -7.453 4.182 0.037 H2B #28 C1B #20 3.408 -0.006 0.093 -0.099 1.096 3.793 0.025 H2B #28 C6B #22 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H2B #28 H1B #24 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H2B #28 C5B #25 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H4B #29 S2 #3 4.476 -0.032 0.015 -0.048 -7.453 4.182 0.037 H4B #29 C1B #20 3.408 -0.006 0.093 -0.099 1.096 3.793 0.025 H4B #29 C2B #21 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H4B #29 C3B #23 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H4B #29 H5B #26 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H3B #30 S2 #3 4.408 -0.034 0.019 -0.053 -7.568 4.182 0.037 H3B #30 C1B #20 3.886 -0.024 0.018 -0.042 1.285 3.793 0.025 H3B #30 C2B #21 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3B #30 C6B #22 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3B #30 H2B #28 2.479 0.055 0.195 -0.140 2.216 2.970 0.022 H3B #30 H4B #29 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-PHENYL-1H-PYRROL-3(2H)-ONE 981051415 New Structure Name/Conformational Index: GEWTAD RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=C C1 #2 CR C2 #3 C=OR O1 #4 O=CR C3 #5 C=C C4 #6 C=C C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 C1 #2 1 C2 #3 3 O1 #4 7 C3 #5 2 C4 #6 2 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.569 C1 #2 0.430 C2 #3 0.495 O1 #4 -0.570 C3 #5 -0.136 C4 #6 -0.050 C5 #7 0.100 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 H1 #13 0.000 H2 #14 0.000 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 H9 #21 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 51.09592 Bond Stretching 2.15580 Angle Bending 17.03754 Out-of-Plane Bending 0.00000 Stretch-Bend -0.44648 Bond Torsion Rotatable Bonds 0.37000 Ring Bonds -0.66422 Total Torsion -0.29422 Nonbonded vdW Repulsion 38.73914 vdW Attraction -18.89209 Net vdW 19.84705 Electrostatic 12.79623 RMS gradient = 3.41E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 40 1 0 1.473 1.446 0.027 0.237 4.922 N1 #1 C4 #6 40 2 0 1.381 1.370 0.011 0.055 6.110 N1 #1 C5 #7 40 37 0 1.401 1.398 0.003 0.005 6.168 C1 #2 C2 #3 1 3 0 1.521 1.492 0.029 0.239 4.190 C1 #2 H1 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #2 H2 #14 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #3 O1 #4 3 7 0 1.222 1.222 0.000 0.000 12.950 C2 #3 C3 #5 3 2 1 1.478 1.468 0.010 0.031 4.565 C3 #5 C4 #6 2 2 0 1.337 1.333 0.004 0.013 9.505 C3 #5 H3 #15 2 5 0 1.073 1.083 -0.010 0.040 5.170 C4 #6 H4 #16 2 5 0 1.082 1.083 -0.001 0.001 5.170 C5 #7 C6 #8 37 37 0 1.406 1.374 0.032 0.381 5.573 C5 #7 C10 #12 37 37 0 1.407 1.374 0.033 0.417 5.573 C6 #8 C7 #9 37 37 0 1.401 1.374 0.027 0.279 5.573 C6 #8 H5 #17 37 5 0 1.085 1.084 0.001 0.000 5.306 C7 #9 C8 #10 37 37 0 1.389 1.374 0.015 0.086 5.573 C7 #9 H9 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 C8 #10 C9 #11 37 37 0 1.389 1.374 0.015 0.084 5.573 C8 #10 H6 #18 37 5 0 1.086 1.084 0.002 0.002 5.306 C9 #11 C10 #12 37 37 0 1.401 1.374 0.027 0.276 5.573 C9 #11 H7 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #12 H8 #20 37 5 0 1.086 1.084 0.002 0.002 5.306 TOTAL BOND STRAIN ENERGY = 2.1558 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 1 40 2 0 109.835 118.873 -9.038 1.900 0.998 C1 N1 #1 C5 1 40 37 0 121.412 107.349 14.063 3.265 0.835 C4 N1 #1 C5 2 40 37 0 128.753 117.022 11.731 2.906 1.049 N1 C1 #2 C2 40 1 3 0 100.208 106.941 -6.733 1.221 1.174 N1 C1 #2 H1 40 1 5 0 111.996 109.870 2.126 0.070 0.719 N1 C1 #2 H2 40 1 5 0 111.990 109.870 2.120 0.070 0.719 C2 C1 #2 H1 3 1 5 0 109.499 108.385 1.114 0.018 0.650 C2 C1 #2 H2 3 1 5 0 109.497 108.385 1.112 0.017 0.650 H1 C1 #2 H2 5 1 5 0 112.886 108.836 4.050 0.180 0.516 C1 C2 #3 O1 1 3 7 0 126.460 124.410 2.050 0.085 0.938 C1 C2 #3 C3 1 3 2 1 110.469 116.853 -6.384 1.032 1.106 O1 C2 #3 C3 7 3 2 1 123.071 122.623 0.448 0.004 0.936 C2 C3 #5 C4 3 2 2 1 103.970 111.297 -7.327 0.674 0.545 C2 C3 #5 H3 3 2 5 1 125.545 117.291 8.254 0.685 0.487 C4 C3 #5 H3 2 2 5 0 130.485 121.004 9.481 0.985 0.535 N1 C4 #6 C3 40 2 2 0 115.518 126.830 -11.312 2.340 0.773 N1 C4 #6 H4 40 2 5 0 120.586 112.322 8.264 0.801 0.568 C3 C4 #6 H4 2 2 5 0 123.896 121.004 2.892 0.096 0.535 N1 C5 #7 C6 40 37 37 0 121.971 121.633 0.338 0.003 1.045 N1 C5 #7 C10 40 37 37 0 121.733 121.633 0.100 0.000 1.045 C6 C5 #7 C10 37 37 37 0 116.296 119.977 -3.681 0.204 0.669 C5 C6 #8 C7 37 37 37 0 122.013 119.977 2.036 0.060 0.669 C5 C6 #8 H5 37 37 5 0 120.961 120.571 0.390 0.002 0.563 C7 C6 #8 H5 37 37 5 0 117.026 120.571 -3.545 0.159 0.563 C6 C7 #9 C8 37 37 37 0 120.177 119.977 0.200 0.001 0.669 C6 C7 #9 H9 37 37 5 0 119.781 120.571 -0.790 0.008 0.563 C8 C7 #9 H9 37 37 5 0 120.042 120.571 -0.529 0.003 0.563 C7 C8 #10 C9 37 37 37 0 119.350 119.977 -0.627 0.006 0.669 C7 C8 #10 H6 37 37 5 0 120.307 120.571 -0.264 0.001 0.563 C9 C8 #10 H6 37 37 5 0 120.343 120.571 -0.228 0.001 0.563 C8 C9 #11 C10 37 37 37 0 120.145 119.977 0.168 0.000 0.669 C8 C9 #11 H7 37 37 5 0 120.003 120.571 -0.568 0.004 0.563 C10 C9 #11 H7 37 37 5 0 119.852 120.571 -0.719 0.006 0.563 C5 C10 #12 C9 37 37 37 0 122.020 119.977 2.043 0.060 0.669 C5 C10 #12 H8 37 37 5 0 121.045 120.571 0.474 0.003 0.563 C9 C10 #12 H8 37 37 5 0 116.935 120.571 -3.636 0.167 0.563 TOTAL ANGLE STRAIN ENERGY = 17.0375 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 1 40 2 0 109.835 -9.038 0.027 -0.181 0.300 C4 N1 #1 C1 2 40 1 0 109.835 -9.038 0.011 -0.077 0.300 C1 N1 #1 C5 1 40 37 0 121.412 14.063 0.027 0.144 0.153 C5 N1 #1 C1 37 40 1 0 121.412 14.063 0.003 0.068 0.590 C4 N1 #1 C5 2 40 37 0 128.753 11.731 0.011 0.100 0.300 C5 N1 #1 C4 37 40 2 0 128.753 11.731 0.003 0.029 0.300 N1 C1 #2 C2 40 1 3 0 100.208 -6.733 0.027 -0.135 0.300 C2 C1 #2 N1 3 1 40 0 100.208 -6.733 0.029 -0.147 0.300 N1 C1 #2 H1 40 1 5 0 111.996 2.126 0.027 0.048 0.335 H1 C1 #2 N1 5 1 40 0 111.996 2.126 0.001 0.000 0.023 N1 C1 #2 H2 40 1 5 0 111.990 2.120 0.027 0.047 0.335 H2 C1 #2 N1 5 1 40 0 111.990 2.120 0.001 0.000 0.023 C2 C1 #2 H1 3 1 5 0 109.499 1.114 0.029 0.013 0.157 H1 C1 #2 C2 5 1 3 0 109.499 1.114 0.001 0.000 0.115 C2 C1 #2 H2 3 1 5 0 109.497 1.112 0.029 0.013 0.157 H2 C1 #2 C2 5 1 3 0 109.497 1.112 0.001 0.000 0.115 H1 C1 #2 H2 5 1 5 0 112.886 4.050 0.001 0.001 0.115 H2 C1 #2 H1 5 1 5 0 112.886 4.050 0.001 0.001 0.115 C1 C2 #3 O1 1 3 7 0 126.460 2.050 0.029 0.023 0.154 O1 C2 #3 C1 7 3 1 0 126.460 2.050 0.000 0.000 0.856 C1 C2 #3 C3 1 3 2 2 110.469 -6.384 0.029 -0.114 0.246 C3 C2 #3 C1 2 3 1 2 110.469 -6.384 0.010 -0.064 0.409 O1 C2 #3 C3 7 3 2 1 123.071 0.448 0.000 0.000 0.794 C3 C2 #3 O1 2 3 7 1 123.071 0.448 0.010 0.002 0.214 C2 C3 #5 C4 3 2 2 2 103.970 -7.327 0.010 -0.020 0.112 C4 C3 #5 C2 2 2 3 2 103.970 -7.327 0.004 -0.013 0.155 C2 C3 #5 H3 3 2 5 1 125.545 8.254 0.010 0.053 0.264 H3 C3 #5 C2 5 2 3 1 125.545 8.254 -0.010 -0.033 0.156 C4 C3 #5 H3 2 2 5 0 130.485 9.481 0.004 0.022 0.207 H3 C3 #5 C4 5 2 2 0 130.485 9.481 -0.010 -0.038 0.157 N1 C4 #6 C3 40 2 2 0 115.518 -11.312 0.011 -0.125 0.390 C3 C4 #6 N1 2 2 40 0 115.518 -11.312 0.004 -0.036 0.289 N1 C4 #6 H4 40 2 5 0 120.586 8.264 0.011 0.109 0.463 H4 C4 #6 N1 5 2 40 0 120.586 8.264 -0.001 -0.002 0.070 C3 C4 #6 H4 2 2 5 0 123.896 2.892 0.004 0.007 0.207 H4 C4 #6 C3 5 2 2 0 123.896 2.892 -0.001 -0.002 0.157 N1 C5 #7 C6 40 37 37 0 121.971 0.338 0.003 0.003 0.901 C6 C5 #7 N1 37 37 40 0 121.971 0.338 0.032 0.012 0.429 N1 C5 #7 C10 40 37 37 0 121.733 0.100 0.003 0.001 0.901 C10 C5 #7 N1 37 37 40 0 121.733 0.100 0.033 0.004 0.429 C6 C5 #7 C10 37 37 37 0 116.296 -3.681 0.032 0.121 -0.411 C10 C5 #7 C6 37 37 37 0 116.296 -3.681 0.033 0.127 -0.411 C5 C6 #8 C7 37 37 37 0 122.013 2.036 0.032 -0.067 -0.411 C7 C6 #8 C5 37 37 37 0 122.013 2.036 0.027 -0.057 -0.411 C5 C6 #8 H5 37 37 5 0 120.961 0.390 0.032 0.008 0.250 H5 C6 #8 C5 5 37 37 0 120.961 0.390 0.001 0.000 0.279 C7 C6 #8 H5 37 37 5 0 117.026 -3.545 0.027 -0.060 0.250 H5 C6 #8 C7 5 37 37 0 117.026 -3.545 0.001 -0.003 0.279 C6 C7 #9 C8 37 37 37 0 120.177 0.200 0.027 -0.006 -0.411 C8 C7 #9 C6 37 37 37 0 120.177 0.200 0.015 -0.003 -0.411 C6 C7 #9 H9 37 37 5 0 119.781 -0.790 0.027 -0.013 0.250 H9 C7 #9 C6 5 37 37 0 119.781 -0.790 0.003 -0.002 0.279 C8 C7 #9 H9 37 37 5 0 120.042 -0.529 0.015 -0.005 0.250 H9 C7 #9 C8 5 37 37 0 120.042 -0.529 0.003 -0.001 0.279 C7 C8 #10 C9 37 37 37 0 119.350 -0.627 0.015 0.010 -0.411 C9 C8 #10 C7 37 37 37 0 119.350 -0.627 0.015 0.010 -0.411 C7 C8 #10 H6 37 37 5 0 120.307 -0.264 0.015 -0.002 0.250 H6 C8 #10 C7 5 37 37 0 120.307 -0.264 0.002 0.000 0.279 C9 C8 #10 H6 37 37 5 0 120.343 -0.228 0.015 -0.002 0.250 H6 C8 #10 C9 5 37 37 0 120.343 -0.228 0.002 0.000 0.279 C8 C9 #11 C10 37 37 37 0 120.145 0.168 0.015 -0.003 -0.411 C10 C9 #11 C8 37 37 37 0 120.145 0.168 0.027 -0.005 -0.411 C8 C9 #11 H7 37 37 5 0 120.003 -0.568 0.015 -0.005 0.250 H7 C9 #11 C8 5 37 37 0 120.003 -0.568 0.003 -0.001 0.279 C10 C9 #11 H7 37 37 5 0 119.852 -0.719 0.027 -0.012 0.250 H7 C9 #11 C10 5 37 37 0 119.852 -0.719 0.003 -0.002 0.279 C5 C10 #12 C9 37 37 37 0 122.020 2.043 0.033 -0.070 -0.411 C9 C10 #12 C5 37 37 37 0 122.020 2.043 0.027 -0.057 -0.411 C5 C10 #12 H8 37 37 5 0 121.045 0.474 0.033 0.010 0.250 H8 C10 #12 C5 5 37 37 0 121.045 0.474 0.002 0.001 0.279 C9 C10 #12 H8 37 37 5 0 116.935 -3.636 0.027 -0.061 0.250 H8 C10 #12 C9 5 37 37 0 116.935 -3.636 0.002 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4465 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 C5 #7 1 40 2 37 0.000 0.000 -0.005 C1 N1 C5 C4 #6 1 40 37 2 0.000 0.000 -0.005 C4 N1 C5 C1 #2 2 40 37 1 0.000 0.000 -0.005 C1 C2 O1 C3 #5 1 3 7 2 0.000 0.000 0.138 C1 C2 C3 O1 #4 1 3 2 7 0.000 0.000 0.138 O1 C2 C3 C1 #2 7 3 2 1 0.000 0.000 0.138 C2 C3 C4 H3 #15 3 2 2 5 0.000 0.000 0.012 C2 C3 H3 C4 #6 3 2 5 2 0.000 0.000 0.012 C4 C3 H3 C2 #3 2 2 5 3 0.000 0.000 0.012 N1 C4 C3 H4 #16 40 2 2 5 0.000 0.000 0.012 N1 C4 H4 C3 #5 40 2 5 2 0.000 0.000 0.012 C3 C4 H4 N1 #1 2 2 5 40 0.000 0.000 0.012 N1 C5 C6 C10 #12 40 37 37 37 0.000 0.000 0.046 N1 C5 C10 C6 #8 40 37 37 37 0.000 0.000 0.046 C6 C5 C10 N1 #1 37 37 37 40 0.000 0.000 0.046 C5 C6 C7 H5 #17 37 37 37 5 0.000 0.000 0.015 C5 C6 H5 C7 #9 37 37 5 37 0.000 0.000 0.015 C7 C6 H5 C5 #7 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H9 #21 37 37 37 5 0.000 0.000 0.015 C6 C7 H9 C8 #10 37 37 5 37 0.000 0.000 0.015 C8 C7 H9 C6 #8 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H6 #18 37 37 37 5 0.000 0.000 0.015 C7 C8 H6 C9 #11 37 37 5 37 0.000 0.000 0.015 C9 C8 H6 C7 #9 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H7 #19 37 37 37 5 0.000 0.000 0.015 C8 C9 H7 C10 #12 37 37 5 37 0.000 0.000 0.015 C10 C9 H7 C8 #10 37 37 5 37 0.000 0.000 0.015 C5 C10 C9 H8 #20 37 37 37 5 0.000 0.000 0.015 C5 C10 H8 C9 #11 37 37 5 37 0.000 0.000 0.015 C9 C10 H8 C5 #7 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #3 O1 40 1 3 7 0 -179.997 0.000 0.000 0.400 0.400 N1 C1 #2 C2 #3 C3 40 1 3 2 2 0.001 0.350 0.000 0.500 0.350 N1 C4 #6 C3 #5 C2 40 2 2 3 0 -0.001 0.000 0.000 12.000 0.000 N1 C4 #6 C3 #5 H3 40 2 2 5 0 179.997 0.000 0.000 12.000 0.000 N1 C5 #7 C6 #8 C7 40 37 37 37 0 179.999 0.000 0.000 7.000 0.000 N1 C5 #7 C6 #8 H5 40 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 N1 C5 #7 C10 #12 C9 40 37 37 37 0 -179.998 0.000 0.000 7.000 0.000 N1 C5 #7 C10 #12 H8 40 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 C1 N1 #1 C4 #6 C3 1 40 2 2 5 0.002 0.000 0.000 3.600 0.000 C1 N1 #1 C4 #6 H4 1 40 2 5 0 -179.999 0.000 0.000 3.700 0.000 C1 N1 #1 C5 #7 C6 1 40 37 37 0 179.997 0.000 0.000 4.336 0.370 C1 N1 #1 C5 #7 C10 1 40 37 37 0 0.001 0.370 0.000 4.336 0.370 C1 C2 #3 C3 #5 C4 1 3 2 2 1 0.000 -0.812 -0.325 1.553 -0.487 C1 C2 #3 C3 #5 H3 1 3 2 5 1 -179.998 0.000 0.213 1.728 -0.042 C2 C1 #2 N1 #1 C4 3 1 40 2 5 -0.001 0.297 0.000 0.000 0.297 C2 C1 #2 N1 #1 C5 3 1 40 37 0 -180.000 0.000 0.000 0.000 0.250 C2 C3 #5 C4 #6 H4 3 2 2 5 0 179.999 0.000 0.000 12.000 0.000 O1 C2 #3 C1 #2 H1 7 3 1 5 0 62.131 -0.615 0.659 -1.407 0.308 O1 C2 #3 C1 #2 H2 7 3 1 5 0 -62.134 -0.615 0.659 -1.407 0.308 O1 C2 #3 C3 #5 C4 7 3 2 2 1 179.998 0.000 0.362 1.978 0.000 O1 C2 #3 C3 #5 H3 7 3 2 5 1 0.000 0.000 0.000 2.046 0.000 C3 C2 #3 C1 #2 H1 2 3 1 5 2 -117.871 0.115 0.000 0.000 0.115 C3 C2 #3 C1 #2 H2 2 3 1 5 2 117.864 0.115 0.000 0.000 0.115 C3 C4 #6 N1 #1 C5 2 2 40 37 0 180.000 0.000 0.000 3.700 0.000 C4 N1 #1 C1 #2 H1 2 40 1 5 0 116.008 0.247 0.000 0.000 0.250 C4 N1 #1 C1 #2 H2 2 40 1 5 0 -116.006 0.247 0.000 0.000 0.250 C4 N1 #1 C5 #7 C6 2 40 37 37 0 -0.001 0.000 0.000 4.000 0.000 C4 N1 #1 C5 #7 C10 2 40 37 37 0 -179.997 0.000 0.000 4.000 0.000 C5 N1 #1 C1 #2 H1 37 40 1 5 0 -63.990 0.004 0.000 0.000 0.329 C5 N1 #1 C1 #2 H2 37 40 1 5 0 63.996 0.004 0.000 0.000 0.329 C5 N1 #1 C4 #6 H4 37 40 2 5 0 -0.001 0.000 0.000 3.700 0.000 C5 C6 #8 C7 #9 C8 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 H9 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C5 C10 #12 C9 #11 C8 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C5 C10 #12 C9 #11 H7 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C6 C5 #7 C10 #12 C9 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C6 C5 #7 C10 #12 H8 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 C9 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C7 C6 #8 C5 #7 C10 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H7 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C8 C7 #9 C6 #8 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 H8 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C9 C8 #10 C7 #9 H9 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C10 C5 #7 C6 #8 H5 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C10 C9 #11 C8 #10 H6 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 H3 C3 #5 C4 #6 H4 5 2 2 5 0 -0.003 0.000 0.000 12.000 0.000 H5 C6 #8 C7 #9 H9 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H6 C8 #10 C7 #9 H9 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H6 C8 #10 C9 #11 H7 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 H7 C9 #11 C10 #12 H8 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.2942 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 33.013 19.847 38.739 -18.892 12.796 0.370 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 N1 #1 3.494 -0.057 0.153 -0.209 22.798 3.717 0.070 C4 #6 O1 #4 3.388 0.050 0.362 -0.312 2.064 3.916 0.061 C5 #7 C2 #3 3.656 -0.006 0.275 -0.280 3.324 4.095 0.067 C5 #7 C3 #5 3.650 0.041 0.375 -0.334 -0.913 4.193 0.068 C6 #8 C1 #2 3.806 -0.051 0.157 -0.208 -4.167 4.075 0.067 C6 #8 C2 #3 4.729 -0.042 0.010 -0.052 -5.155 4.095 0.067 C6 #8 C3 #5 4.333 -0.065 0.044 -0.109 1.541 4.193 0.068 C6 #8 C4 #6 3.013 1.793 2.942 -1.150 0.610 4.193 0.068 C7 #9 N1 #1 3.742 -0.043 0.186 -0.229 5.606 4.055 0.068 C7 #9 C4 #6 4.413 -0.062 0.035 -0.097 0.558 4.193 0.068 C8 #10 N1 #1 4.246 -0.063 0.038 -0.100 6.599 4.055 0.068 C8 #10 C5 #7 2.845 3.327 4.983 -1.656 -1.291 4.193 0.068 C9 #11 N1 #1 3.741 -0.043 0.187 -0.230 5.608 4.055 0.068 C9 #11 C1 #2 4.310 -0.060 0.032 -0.092 -4.913 4.075 0.067 C9 #11 C6 #8 2.774 4.257 6.200 -1.942 1.984 4.193 0.068 C10 #12 C1 #2 2.910 1.888 3.062 -1.173 -5.429 4.075 0.067 C10 #12 C2 #3 4.355 -0.059 0.030 -0.089 -5.593 4.095 0.067 C10 #12 C3 #5 4.736 -0.047 0.014 -0.061 1.411 4.193 0.068 C10 #12 C4 #6 3.769 -0.016 0.256 -0.272 0.489 4.193 0.068 C10 #12 C7 #9 2.773 4.270 6.216 -1.946 1.985 4.193 0.068 H1 #13 O1 #4 2.812 0.043 0.240 -0.197 0.000 3.280 0.036 H1 #13 C3 #5 3.176 0.058 0.213 -0.156 0.000 3.793 0.025 H1 #13 C4 #6 3.066 0.121 0.317 -0.196 0.000 3.793 0.025 H1 #13 C5 #7 2.867 0.345 0.646 -0.301 0.000 3.793 0.025 H1 #13 C10 #12 2.961 0.218 0.463 -0.245 0.000 3.793 0.025 H2 #14 O1 #4 2.812 0.043 0.240 -0.197 0.000 3.280 0.036 H2 #14 C3 #5 3.176 0.058 0.213 -0.156 0.000 3.793 0.025 H2 #14 C4 #6 3.066 0.121 0.317 -0.196 0.000 3.793 0.025 H2 #14 C5 #7 2.867 0.345 0.646 -0.301 0.000 3.793 0.025 H2 #14 C10 #12 2.961 0.218 0.463 -0.245 0.000 3.793 0.025 H3 #15 N1 #1 3.341 -0.024 0.067 -0.090 -6.269 3.563 0.030 H3 #15 C1 #2 3.495 -0.027 0.041 -0.068 4.533 3.599 0.028 H3 #15 O1 #4 2.772 0.067 0.282 -0.216 -7.545 3.280 0.036 H4 #16 C1 #2 3.358 -0.021 0.067 -0.088 4.715 3.599 0.028 H4 #16 C2 #3 3.273 -0.008 0.101 -0.108 5.560 3.633 0.027 H4 #16 C5 #7 2.813 0.441 0.781 -0.340 1.305 3.793 0.025 H4 #16 C6 #8 2.777 0.518 0.887 -0.369 -2.643 3.793 0.025 H4 #16 H3 #15 2.638 0.001 0.094 -0.093 2.084 2.970 0.022 H5 #17 N1 #1 2.718 0.367 0.711 -0.343 -7.680 3.563 0.030 H5 #17 C3 #5 4.063 -0.021 0.010 -0.031 -1.642 3.793 0.025 H5 #17 C4 #6 2.739 0.612 1.015 -0.403 -0.893 3.793 0.025 H5 #17 C8 #10 3.379 -0.001 0.103 -0.104 -1.634 3.793 0.025 H5 #17 C9 #11 3.858 -0.024 0.020 -0.044 -1.912 3.793 0.025 H5 #17 C10 #12 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H5 #17 H4 #16 2.136 0.563 0.926 -0.363 3.418 2.970 0.022 H6 #18 C5 #7 3.931 -0.023 0.016 -0.039 1.251 3.793 0.025 H6 #18 C6 #8 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H6 #18 C10 #12 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H7 #19 C5 #7 3.434 -0.009 0.085 -0.094 1.072 3.793 0.025 H7 #19 C6 #8 3.861 -0.024 0.020 -0.044 -1.910 3.793 0.025 H7 #19 C7 #9 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H7 #19 H6 #18 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H8 #20 N1 #1 2.717 0.370 0.714 -0.344 -7.683 3.563 0.030 H8 #20 C1 #2 2.577 0.772 1.259 -0.487 8.156 3.599 0.028 H8 #20 C6 #8 3.393 -0.003 0.099 -0.102 -1.628 3.793 0.025 H8 #20 C7 #9 3.858 -0.024 0.020 -0.044 -1.912 3.793 0.025 H8 #20 C8 #10 3.379 -0.001 0.104 -0.104 -1.634 3.793 0.025 H8 #20 H1 #13 2.446 0.074 0.227 -0.152 0.000 2.970 0.022 H8 #20 H2 #14 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H8 #20 H7 #19 2.434 0.082 0.239 -0.157 2.256 2.970 0.022 H9 #21 C5 #7 3.432 -0.009 0.086 -0.094 1.073 3.793 0.025 H9 #21 C9 #11 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H9 #21 C10 #12 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025 H9 #21 H5 #17 2.434 0.082 0.239 -0.157 2.256 2.970 0.022 H9 #21 H6 #18 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,3-BIS(CARBOXYMETHYL)IMIDAZOLE 981051415 New Structure Name/Conformational Index: GEXGIZ RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CO O2 #2 OC=O O3 #3 OC=O O4 #4 O=CO N1 #5 NIM+ N2 #6 NIM+ C1 #7 CIM+ C2 #8 C5 C3 #9 C5 C4 #10 CR C5 #11 COO C6 #12 CR C7 #13 COO H1 #14 HOCO H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 6 O3 #3 6 O4 #4 7 N1 #5 81 N2 #6 81 C1 #7 80 C2 #8 78 C3 #9 78 C4 #10 1 C5 #11 3 C6 #12 1 C7 #13 3 H1 #14 24 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.500 N2 #6 0.500 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.650 O3 #3 -0.650 O4 #4 -0.570 N1 #5 -0.764 N2 #6 -0.764 C1 #7 0.650 C2 #8 0.200 C3 #9 0.200 C4 #10 0.575 C5 #11 0.659 C6 #12 0.575 C7 #13 0.659 H1 #14 0.500 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 68.34328 Bond Stretching 1.51763 Angle Bending 8.50283 Out-of-Plane Bending 0.12382 Stretch-Bend 0.69106 Bond Torsion Rotatable Bonds 2.60543 Ring Bonds 0.00179 Total Torsion 2.60722 Nonbonded vdW Repulsion 21.80985 vdW Attraction -14.98199 Net vdW 6.82785 Electrostatic 48.07287 RMS gradient = 4.54E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C5 #11 7 3 0 1.219 1.222 -0.003 0.006 12.950 O2 #2 C5 #11 6 3 0 1.353 1.355 -0.002 0.003 5.801 O2 #2 H1 #14 6 24 0 0.986 0.981 0.005 0.015 7.403 O3 #3 C7 #13 6 3 0 1.353 1.355 -0.002 0.003 5.801 O3 #3 H9 #22 6 24 0 0.986 0.981 0.005 0.015 7.403 O4 #4 C7 #13 7 3 0 1.219 1.222 -0.003 0.006 12.950 N1 #5 C1 #7 81 80 0 1.343 1.335 0.008 0.035 8.237 N1 #5 C3 #9 81 78 0 1.385 1.381 0.004 0.005 5.046 N1 #5 C4 #10 81 1 0 1.478 1.441 0.037 0.414 4.512 N2 #6 C1 #7 81 80 0 1.343 1.335 0.008 0.035 8.237 N2 #6 C2 #8 81 78 0 1.385 1.381 0.004 0.005 5.046 N2 #6 C6 #12 81 1 0 1.478 1.441 0.037 0.414 4.512 C1 #7 H2 #15 80 5 0 1.085 1.076 0.009 0.033 5.633 C2 #8 C3 #9 78 78 0 1.367 1.374 -0.007 0.022 5.573 C2 #8 H3 #16 78 5 0 1.077 1.080 -0.003 0.004 5.506 C3 #9 H4 #17 78 5 0 1.077 1.080 -0.003 0.004 5.506 C4 #10 C5 #11 1 3 0 1.522 1.492 0.030 0.249 4.190 C4 #10 H5 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #10 H6 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #12 C7 #13 1 3 0 1.522 1.492 0.030 0.249 4.190 C6 #12 H7 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #12 H8 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.5176 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C5 O2 #2 H1 3 6 24 0 103.812 111.948 -8.136 0.894 0.583 C7 O3 #3 H9 3 6 24 0 103.810 111.948 -8.138 0.894 0.583 C1 N1 #5 C3 80 81 78 0 109.621 110.556 -0.935 0.018 0.957 C1 N1 #5 C4 80 81 1 0 124.092 126.324 -2.232 0.099 0.895 C3 N1 #5 C4 78 81 1 0 126.286 126.535 -0.249 0.001 0.879 C1 N2 #6 C2 80 81 78 0 109.621 110.556 -0.935 0.018 0.957 C1 N2 #6 C6 80 81 1 0 124.092 126.324 -2.232 0.099 0.895 C2 N2 #6 C6 78 81 1 0 126.285 126.535 -0.250 0.001 0.879 N1 C1 #7 N2 81 80 81 0 107.327 108.609 -1.282 0.044 1.205 N1 C1 #7 H2 81 80 5 0 126.335 125.682 0.653 0.006 0.651 N2 C1 #7 H2 81 80 5 0 126.338 125.682 0.656 0.006 0.651 N2 C2 #8 C3 81 78 78 0 106.717 105.130 1.587 0.071 1.302 N2 C2 #8 H3 81 78 5 0 119.631 109.881 9.750 1.053 0.542 C3 C2 #8 H3 78 78 5 0 133.652 128.000 5.652 0.367 0.546 N1 C3 #9 C2 81 78 78 0 106.714 105.130 1.584 0.071 1.302 N1 C3 #9 H4 81 78 5 0 119.632 109.881 9.751 1.053 0.542 C2 C3 #9 H4 78 78 5 0 133.654 128.000 5.654 0.368 0.546 N1 C4 #10 C5 81 1 3 0 112.918 107.327 5.591 0.769 1.167 N1 C4 #10 H5 81 1 5 0 108.426 107.870 0.556 0.005 0.721 N1 C4 #10 H6 81 1 5 0 108.498 107.870 0.628 0.006 0.721 C5 C4 #10 H5 3 1 5 0 109.039 108.385 0.654 0.006 0.650 C5 C4 #10 H6 3 1 5 0 108.627 108.385 0.242 0.001 0.650 H5 C4 #10 H6 5 1 5 0 109.281 108.836 0.445 0.002 0.516 O1 C5 #11 O2 7 3 6 0 120.149 124.425 -4.276 0.477 1.155 O1 C5 #11 C4 7 3 1 0 125.720 124.410 1.310 0.035 0.938 O2 C5 #11 C4 6 3 1 0 114.064 109.716 4.348 0.419 1.043 N2 C6 #12 C7 81 1 3 0 112.913 107.327 5.586 0.767 1.167 N2 C6 #12 H7 81 1 5 0 108.420 107.870 0.550 0.005 0.721 N2 C6 #12 H8 81 1 5 0 108.501 107.870 0.631 0.006 0.721 C7 C6 #12 H7 3 1 5 0 109.040 108.385 0.655 0.006 0.650 C7 C6 #12 H8 3 1 5 0 108.633 108.385 0.248 0.001 0.650 H7 C6 #12 H8 5 1 5 0 109.283 108.836 0.447 0.002 0.516 O3 C7 #13 O4 6 3 7 0 120.150 124.425 -4.275 0.477 1.155 O3 C7 #13 C6 6 3 1 0 114.068 109.716 4.352 0.420 1.043 O4 C7 #13 C6 7 3 1 0 125.715 124.410 1.305 0.035 0.938 TOTAL ANGLE STRAIN ENERGY = 8.5028 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C5 O2 #2 H1 3 6 24 0 103.812 -8.136 -0.002 0.011 0.215 H1 O2 #2 C5 24 6 3 0 103.812 -8.136 0.005 -0.007 0.064 C7 O3 #3 H9 3 6 24 0 103.810 -8.138 -0.002 0.011 0.215 H9 O3 #3 C7 24 6 3 0 103.810 -8.138 0.005 -0.007 0.064 C1 N1 #5 C3 80 81 78 0 109.621 -0.935 0.008 -0.008 0.419 C3 N1 #5 C1 78 81 80 0 109.621 -0.935 0.004 -0.003 0.366 C1 N1 #5 C4 80 81 1 0 124.092 -2.232 0.008 -0.013 0.300 C4 N1 #5 C1 1 81 80 0 124.092 -2.232 0.037 -0.062 0.300 C3 N1 #5 C4 78 81 1 0 126.286 -0.249 0.004 -0.001 0.300 C4 N1 #5 C3 1 81 78 0 126.286 -0.249 0.037 -0.007 0.300 C1 N2 #6 C2 80 81 78 0 109.621 -0.935 0.008 -0.008 0.419 C2 N2 #6 C1 78 81 80 0 109.621 -0.935 0.004 -0.003 0.366 C1 N2 #6 C6 80 81 1 0 124.092 -2.232 0.008 -0.013 0.300 C6 N2 #6 C1 1 81 80 0 124.092 -2.232 0.037 -0.062 0.300 C2 N2 #6 C6 78 81 1 0 126.285 -0.250 0.004 -0.001 0.300 C6 N2 #6 C2 1 81 78 0 126.285 -0.250 0.037 -0.007 0.300 N1 C1 #7 N2 81 80 81 0 107.327 -1.282 0.008 -0.018 0.732 N2 C1 #7 N1 81 80 81 0 107.327 -1.282 0.008 -0.018 0.732 N1 C1 #7 H2 81 80 5 0 126.335 0.653 0.008 0.009 0.691 H2 C1 #7 N1 5 80 81 0 126.335 0.653 0.009 -0.002 -0.101 N2 C1 #7 H2 81 80 5 0 126.338 0.656 0.008 0.009 0.691 H2 C1 #7 N2 5 80 81 0 126.338 0.656 0.009 -0.002 -0.101 N2 C2 #8 C3 81 78 78 0 106.717 1.587 0.004 0.005 0.314 C3 C2 #8 N2 78 78 81 0 106.717 1.587 -0.007 0.012 -0.398 N2 C2 #8 H3 81 78 5 0 119.631 9.750 0.004 0.023 0.250 H3 C2 #8 N2 5 78 81 0 119.631 9.750 -0.003 -0.006 0.083 C3 C2 #8 H3 78 78 5 0 133.652 5.652 -0.007 -0.026 0.250 H3 C2 #8 C3 5 78 78 0 133.652 5.652 -0.003 -0.012 0.279 N1 C3 #9 C2 81 78 78 0 106.714 1.584 0.004 0.005 0.314 C2 C3 #9 N1 78 78 81 0 106.714 1.584 -0.007 0.012 -0.398 N1 C3 #9 H4 81 78 5 0 119.632 9.751 0.004 0.023 0.250 H4 C3 #9 N1 5 78 81 0 119.632 9.751 -0.003 -0.006 0.083 C2 C3 #9 H4 78 78 5 0 133.654 5.654 -0.007 -0.026 0.250 H4 C3 #9 C2 5 78 78 0 133.654 5.654 -0.003 -0.012 0.279 N1 C4 #10 C5 81 1 3 0 112.918 5.591 0.037 0.156 0.300 C5 C4 #10 N1 3 1 81 0 112.918 5.591 0.030 0.125 0.300 N1 C4 #10 H5 81 1 5 0 108.426 0.556 0.037 0.016 0.300 H5 C4 #10 N1 5 1 81 0 108.426 0.556 0.001 0.000 0.100 N1 C4 #10 H6 81 1 5 0 108.498 0.628 0.037 0.018 0.300 H6 C4 #10 N1 5 1 81 0 108.498 0.628 0.002 0.000 0.100 C5 C4 #10 H5 3 1 5 0 109.039 0.654 0.030 0.008 0.157 H5 C4 #10 C5 5 1 3 0 109.039 0.654 0.001 0.000 0.115 C5 C4 #10 H6 3 1 5 0 108.627 0.242 0.030 0.003 0.157 H6 C4 #10 C5 5 1 3 0 108.627 0.242 0.002 0.000 0.115 H5 C4 #10 H6 5 1 5 0 109.281 0.445 0.001 0.000 0.115 H6 C4 #10 H5 5 1 5 0 109.281 0.445 0.002 0.000 0.115 O1 C5 #11 O2 7 3 6 0 120.149 -4.276 -0.003 0.016 0.578 O2 C5 #11 O1 6 3 7 0 120.149 -4.276 -0.002 0.013 0.494 O1 C5 #11 C4 7 3 1 0 125.720 1.310 -0.003 -0.007 0.856 C4 C5 #11 O1 1 3 7 0 125.720 1.310 0.030 0.015 0.154 O2 C5 #11 C4 6 3 1 0 114.064 4.348 -0.002 -0.020 0.732 C4 C5 #11 O2 1 3 6 0 114.064 4.348 0.030 0.109 0.338 N2 C6 #12 C7 81 1 3 0 112.913 5.586 0.037 0.156 0.300 C7 C6 #12 N2 3 1 81 0 112.913 5.586 0.030 0.125 0.300 N2 C6 #12 H7 81 1 5 0 108.420 0.550 0.037 0.015 0.300 H7 C6 #12 N2 5 1 81 0 108.420 0.550 0.001 0.000 0.100 N2 C6 #12 H8 81 1 5 0 108.501 0.631 0.037 0.018 0.300 H8 C6 #12 N2 5 1 81 0 108.501 0.631 0.002 0.000 0.100 C7 C6 #12 H7 3 1 5 0 109.040 0.655 0.030 0.008 0.157 H7 C6 #12 C7 5 1 3 0 109.040 0.655 0.001 0.000 0.115 C7 C6 #12 H8 3 1 5 0 108.633 0.248 0.030 0.003 0.157 H8 C6 #12 C7 5 1 3 0 108.633 0.248 0.002 0.000 0.115 H7 C6 #12 H8 5 1 5 0 109.283 0.447 0.001 0.000 0.115 H8 C6 #12 H7 5 1 5 0 109.283 0.447 0.002 0.000 0.115 O3 C7 #13 O4 6 3 7 0 120.150 -4.275 -0.002 0.013 0.494 O4 C7 #13 O3 7 3 6 0 120.150 -4.275 -0.003 0.016 0.578 O3 C7 #13 C6 6 3 1 0 114.068 4.352 -0.002 -0.020 0.732 C6 C7 #13 O3 1 3 6 0 114.068 4.352 0.030 0.109 0.338 O4 C7 #13 C6 7 3 1 0 125.715 1.305 -0.003 -0.007 0.856 C6 C7 #13 O4 1 3 7 0 125.715 1.305 0.030 0.015 0.154 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6911 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C3 C4 #10 80 81 78 1 -0.403 0.000 0.025 C1 N1 C4 C3 #9 80 81 1 78 0.458 0.000 0.025 C3 N1 C4 C1 #7 78 81 1 80 -0.471 0.000 0.025 C1 N2 C2 C6 #12 80 81 78 1 -0.401 0.000 0.025 C1 N2 C6 C2 #8 80 81 1 78 0.457 0.000 0.025 C2 N2 C6 C1 #7 78 81 1 80 -0.469 0.000 0.025 N1 C1 N2 H2 #15 81 80 81 5 0.000 0.000 0.057 N1 C1 H2 N2 #6 81 80 5 81 0.000 0.000 0.057 N2 C1 H2 N1 #5 81 80 5 81 0.000 0.000 0.057 N2 C2 C3 H3 #16 81 78 78 5 0.106 0.000 0.046 N2 C2 H3 C3 #9 81 78 5 78 -0.117 0.000 0.046 C3 C2 H3 N2 #6 78 78 5 81 0.141 0.000 0.046 N1 C3 C2 H4 #17 81 78 78 5 0.102 0.000 0.046 N1 C3 H4 C2 #8 81 78 5 78 -0.112 0.000 0.046 C2 C3 H4 N1 #5 78 78 5 81 0.134 0.000 0.046 O1 C5 O2 C4 #10 7 3 6 1 2.561 0.020 0.141 O1 C5 C4 O2 #2 7 3 1 6 -2.728 0.023 0.141 O2 C5 C4 O1 #1 6 3 1 7 2.426 0.018 0.141 O3 C7 O4 C6 #12 6 3 7 1 -2.564 0.020 0.141 O3 C7 C6 O4 #4 6 3 1 7 2.428 0.018 0.141 O4 C7 C6 O3 #3 7 3 1 6 -2.731 0.023 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1238 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C5 #11 O2 #2 H1 7 3 6 24 0 1.513 1.608 1.662 6.152 -0.058 O1 C5 #11 C4 #10 N1 7 3 1 81 0 -147.410 0.343 0.000 0.400 0.400 O1 C5 #11 C4 #10 H5 7 3 1 5 0 91.997 -0.917 0.659 -1.407 0.308 O1 C5 #11 C4 #10 H6 7 3 1 5 0 -27.012 0.511 0.659 -1.407 0.308 O2 C5 #11 C4 #10 N1 6 3 1 81 0 35.578 0.242 0.000 0.400 0.300 O2 C5 #11 C4 #10 H5 6 3 1 5 0 -85.015 -0.497 0.000 -0.624 0.330 O2 C5 #11 C4 #10 H6 6 3 1 5 0 155.977 0.011 0.000 -0.624 0.330 O3 C7 #13 C6 #12 N2 6 3 1 81 0 35.578 0.242 0.000 0.400 0.300 O3 C7 #13 C6 #12 H7 6 3 1 5 0 -85.004 -0.497 0.000 -0.624 0.330 O3 C7 #13 C6 #12 H8 6 3 1 5 0 155.981 0.011 0.000 -0.624 0.330 O4 C7 #13 O3 #3 H9 7 3 6 24 0 1.515 1.608 1.662 6.152 -0.058 O4 C7 #13 C6 #12 N2 7 3 1 81 0 -147.414 0.343 0.000 0.400 0.400 O4 C7 #13 C6 #12 H7 7 3 1 5 0 92.004 -0.917 0.659 -1.407 0.308 O4 C7 #13 C6 #12 H8 7 3 1 5 0 -27.011 0.511 0.659 -1.407 0.308 N1 C1 #7 N2 #6 C2 81 80 81 78 0 0.105 0.000 0.000 4.000 0.000 N1 C1 #7 N2 #6 C6 81 80 81 1 0 179.620 0.000 0.000 4.000 0.000 N1 C3 #9 C2 #8 N2 81 78 78 81 0 0.328 0.000 0.000 7.000 0.000 N1 C3 #9 C2 #8 H3 81 78 78 5 0 -179.819 0.000 0.000 7.000 0.000 N2 C1 #7 N1 #5 C3 81 80 81 78 0 0.105 0.000 0.000 4.000 0.000 N2 C1 #7 N1 #5 C4 81 80 81 1 0 179.619 0.000 0.000 4.000 0.000 N2 C2 #8 C3 #9 H4 81 78 78 5 0 -179.813 0.000 0.000 7.000 0.000 C1 N1 #5 C3 #9 C2 80 81 78 78 0 -0.275 0.000 0.000 4.000 0.000 C1 N1 #5 C3 #9 H4 80 81 78 5 0 179.842 0.000 0.000 4.000 0.000 C1 N1 #5 C4 #10 C5 80 81 1 3 0 -68.099 0.000 0.000 0.000 0.000 C1 N1 #5 C4 #10 H5 80 81 1 5 0 52.843 0.000 0.000 0.000 0.000 C1 N1 #5 C4 #10 H6 80 81 1 5 0 171.428 0.000 0.000 0.000 0.000 C1 N2 #6 C2 #8 C3 80 81 78 78 0 -0.275 0.000 0.000 4.000 0.000 C1 N2 #6 C2 #8 H3 80 81 78 5 0 179.848 0.000 0.000 4.000 0.000 C1 N2 #6 C6 #12 C7 80 81 1 3 0 -68.100 0.000 0.000 0.000 0.000 C1 N2 #6 C6 #12 H7 80 81 1 5 0 52.835 0.000 0.000 0.000 0.000 C1 N2 #6 C6 #12 H8 80 81 1 5 0 171.421 0.000 0.000 0.000 0.000 C2 N2 #6 C1 #7 H2 78 81 80 5 0 -179.893 0.000 0.000 4.000 0.000 C2 N2 #6 C6 #12 C7 78 81 1 3 0 111.333 0.000 0.000 0.000 0.000 C2 N2 #6 C6 #12 H7 78 81 1 5 0 -127.732 0.000 0.000 0.000 0.000 C2 N2 #6 C6 #12 H8 78 81 1 5 0 -9.145 0.000 0.000 0.000 0.000 C2 C3 #9 N1 #5 C4 78 78 81 1 0 -179.775 0.000 0.000 4.000 0.000 C3 N1 #5 C1 #7 H2 78 81 80 5 0 -179.896 0.000 0.000 4.000 0.000 C3 N1 #5 C4 #10 C5 78 81 1 3 0 111.333 0.000 0.000 0.000 0.000 C3 N1 #5 C4 #10 H5 78 81 1 5 0 -127.725 0.000 0.000 0.000 0.000 C3 N1 #5 C4 #10 H6 78 81 1 5 0 -9.140 0.000 0.000 0.000 0.000 C3 C2 #8 N2 #6 C6 78 78 81 1 0 -179.777 0.000 0.000 4.000 0.000 C4 N1 #5 C1 #7 H2 1 81 80 5 0 -0.382 0.000 0.000 4.000 0.000 C4 N1 #5 C3 #9 H4 1 81 78 5 0 0.341 0.000 0.000 4.000 0.000 C4 C5 #11 O2 #2 H1 1 3 6 24 0 178.708 0.002 -1.166 5.078 -0.545 C6 N2 #6 C1 #7 H2 1 81 80 5 0 -0.378 0.000 0.000 4.000 0.000 C6 N2 #6 C2 #8 H3 1 81 78 5 0 0.346 0.000 0.000 4.000 0.000 C6 C7 #13 O3 #3 H9 1 3 6 24 0 178.706 0.002 -1.166 5.078 -0.545 H3 C2 #8 C3 #9 H4 5 78 78 5 0 0.040 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.6072 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 57.506 6.828 21.810 -14.982 48.073 2.605 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #5 O1 #1 3.605 -0.073 0.070 -0.143 29.674 3.592 0.073 N1 #5 O2 #2 2.768 0.888 1.729 -0.841 43.897 3.621 0.074 N1 #5 O3 #3 3.955 -0.059 0.023 -0.083 41.176 3.621 0.074 N2 #6 O2 #2 3.955 -0.059 0.023 -0.083 41.176 3.621 0.074 N2 #6 O3 #3 2.767 0.888 1.729 -0.841 43.897 3.621 0.074 N2 #6 O4 #4 3.605 -0.073 0.070 -0.143 29.674 3.592 0.073 C1 #7 O2 #2 2.849 0.872 1.675 -0.803 -48.392 3.742 0.069 C1 #7 O3 #3 2.849 0.872 1.675 -0.803 -48.392 3.742 0.069 C2 #8 O2 #2 4.498 -0.041 0.011 -0.052 -9.492 3.936 0.063 C2 #8 O3 #3 3.895 -0.063 0.072 -0.134 -10.944 3.936 0.063 C3 #9 O2 #2 3.895 -0.063 0.072 -0.134 -10.944 3.936 0.063 C3 #9 O3 #3 4.498 -0.041 0.011 -0.052 -9.493 3.936 0.063 C4 #10 N2 #6 3.590 -0.056 0.149 -0.204 -30.056 3.819 0.068 C4 #10 C2 #8 3.645 -0.009 0.266 -0.275 7.751 4.075 0.067 C5 #11 N2 #6 4.312 -0.049 0.015 -0.064 -38.331 3.846 0.068 C5 #11 C1 #7 3.164 0.374 0.935 -0.561 33.197 3.938 0.068 C5 #11 C2 #8 4.529 -0.051 0.018 -0.069 9.559 4.095 0.067 C5 #11 C3 #9 3.564 0.041 0.372 -0.331 9.083 4.095 0.067 C6 #12 N1 #5 3.590 -0.056 0.149 -0.204 -30.056 3.819 0.068 C6 #12 C3 #9 3.645 -0.009 0.266 -0.275 7.751 4.075 0.067 C7 #13 N1 #5 4.312 -0.049 0.015 -0.064 -38.331 3.846 0.068 C7 #13 C1 #7 3.164 0.374 0.935 -0.561 33.198 3.938 0.068 C7 #13 C2 #8 3.564 0.041 0.372 -0.331 9.083 4.095 0.067 C7 #13 C3 #9 4.529 -0.051 0.018 -0.069 9.559 4.095 0.067 H1 #14 O1 #1 2.203 -0.006 0.069 -0.075 -31.508 2.443 0.019 H1 #14 C4 #10 3.223 -0.033 0.041 -0.074 21.879 3.276 0.033 H2 #15 O2 #2 2.634 0.247 0.567 -0.320 -12.063 3.325 0.035 H2 #15 O3 #3 2.634 0.247 0.568 -0.320 -12.064 3.325 0.035 H2 #15 C2 #8 3.279 0.021 0.148 -0.127 2.244 3.793 0.025 H2 #15 C3 #9 3.279 0.021 0.148 -0.127 2.244 3.793 0.025 H2 #15 C4 #10 2.836 0.215 0.478 -0.263 7.444 3.599 0.028 H2 #15 C5 #11 3.218 0.003 0.124 -0.121 10.046 3.633 0.027 H2 #15 C6 #12 2.836 0.214 0.478 -0.263 7.444 3.599 0.028 H2 #15 C7 #13 3.218 0.003 0.124 -0.121 10.046 3.633 0.027 H3 #16 N1 #5 3.275 -0.031 0.055 -0.085 -8.584 3.409 0.033 H3 #16 C1 #7 3.233 -0.011 0.097 -0.108 7.397 3.563 0.029 H3 #16 C6 #12 2.804 0.256 0.540 -0.284 7.528 3.599 0.028 H3 #16 C7 #13 3.812 -0.025 0.015 -0.040 8.499 3.633 0.027 H4 #17 N2 #6 3.275 -0.031 0.055 -0.085 -8.584 3.409 0.033 H4 #17 C1 #7 3.233 -0.011 0.097 -0.108 7.397 3.563 0.029 H4 #17 C4 #10 2.804 0.256 0.540 -0.284 7.528 3.599 0.028 H4 #17 C5 #11 3.812 -0.025 0.015 -0.040 8.499 3.633 0.027 H4 #17 H3 #16 2.853 -0.020 0.036 -0.056 1.930 2.970 0.022 H5 #18 O1 #1 2.972 -0.014 0.124 -0.138 0.000 3.280 0.036 H5 #18 O2 #2 2.877 0.029 0.210 -0.181 0.000 3.325 0.035 H5 #18 C1 #7 2.749 0.303 0.612 -0.309 0.000 3.563 0.029 H5 #18 C3 #9 3.276 0.022 0.149 -0.128 0.000 3.793 0.025 H5 #18 H2 #15 2.801 -0.018 0.045 -0.063 0.000 2.970 0.022 H6 #19 O1 #1 2.627 0.211 0.517 -0.306 0.000 3.280 0.036 H6 #19 O2 #2 3.288 -0.035 0.041 -0.076 0.000 3.325 0.035 H6 #19 C1 #7 3.353 -0.024 0.062 -0.086 0.000 3.563 0.029 H6 #19 C2 #8 3.953 -0.023 0.014 -0.037 0.000 3.793 0.025 H6 #19 C3 #9 2.652 0.881 1.377 -0.496 0.000 3.793 0.025 H6 #19 H4 #17 2.458 0.066 0.214 -0.147 0.000 2.970 0.022 H7 #20 O3 #3 2.877 0.029 0.210 -0.181 0.000 3.325 0.035 H7 #20 O4 #4 2.972 -0.014 0.124 -0.138 0.000 3.280 0.036 H7 #20 C1 #7 2.749 0.303 0.612 -0.309 0.000 3.563 0.029 H7 #20 C2 #8 3.275 0.022 0.150 -0.128 0.000 3.793 0.025 H7 #20 H2 #15 2.801 -0.018 0.045 -0.063 0.000 2.970 0.022 H8 #21 O3 #3 3.288 -0.035 0.041 -0.076 0.000 3.325 0.035 H8 #21 O4 #4 2.627 0.211 0.517 -0.306 0.000 3.280 0.036 H8 #21 C1 #7 3.353 -0.024 0.062 -0.086 0.000 3.563 0.029 H8 #21 C2 #8 2.652 0.881 1.377 -0.496 0.000 3.793 0.025 H8 #21 C3 #9 3.953 -0.023 0.014 -0.037 0.000 3.793 0.025 H8 #21 H3 #16 2.458 0.066 0.214 -0.147 0.000 2.970 0.022 H9 #22 O4 #4 2.203 -0.006 0.069 -0.075 -31.508 2.443 0.019 H9 #22 C6 #12 3.223 -0.033 0.041 -0.074 21.879 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(N-(2-HYDROXYETHYL)CARBOXAMIDE)-3-METHYLQUINOXALINE 1,4-D 981051415 New Structure Name/Conformational Index: GEYWOW RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 10 15 EXOCYCLIC MULT BOND 11 12 SUBRING 1 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OXN O2 #2 OXN O3 #3 O=CN O4 #4 OR N1 #5 NPOX N2 #6 NPOX N3 #7 NC=O C1 #8 CB C2 #9 CB C3 #10 CB C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CB C8 #15 CB C9 #16 C=ON C10 #17 CR C11 #18 CR C12 #19 CR H1 #20 HOR H2 #21 HNCO H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H13 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 O3 #3 7 O4 #4 6 N1 #5 69 N2 #6 69 N3 #7 10 C1 #8 37 C2 #9 37 C3 #10 37 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 37 C8 #15 37 C9 #16 3 C10 #17 1 C11 #18 1 C12 #19 1 H1 #20 21 H2 #21 28 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H13 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.750 O2 #2 -0.750 O3 #3 -0.570 O4 #4 -0.680 N1 #5 0.571 N2 #6 0.571 N3 #7 -0.730 C1 #8 0.176 C2 #9 -0.054 C3 #10 0.089 C4 #11 0.089 C5 #12 -0.150 C6 #13 -0.150 C7 #14 -0.150 C8 #15 -0.150 C9 #16 0.544 C10 #17 0.300 C11 #18 0.280 C12 #19 0.143 H1 #20 0.400 H2 #21 0.370 H3 #22 0.150 H4 #23 0.150 H5 #24 0.150 H6 #25 0.150 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 11.93579 Bond Stretching 7.44600 Angle Bending 6.55517 Out-of-Plane Bending -0.56354 Stretch-Bend -2.35861 Bond Torsion Rotatable Bonds 0.16890 Ring Bonds 0.08277 Total Torsion 0.25167 Nonbonded vdW Repulsion 84.79015 vdW Attraction -40.32165 Net vdW 44.46850 Electrostatic -43.86340 RMS gradient = 3.34E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #5 32 69 0 1.286 1.261 0.025 0.260 6.098 O2 #2 N2 #6 32 69 0 1.277 1.261 0.016 0.109 6.098 O3 #3 C9 #16 7 3 0 1.226 1.222 0.004 0.015 12.950 O4 #4 C11 #18 6 1 0 1.425 1.418 0.007 0.019 5.047 O4 #4 H1 #20 6 21 0 0.972 0.972 0.000 0.000 7.794 N1 #5 C1 #8 69 37 0 1.395 1.352 0.043 0.666 5.396 N1 #5 C4 #11 69 37 0 1.412 1.352 0.060 1.261 5.396 N2 #6 C2 #9 69 37 0 1.391 1.352 0.039 0.556 5.396 N2 #6 C3 #10 69 37 0 1.411 1.352 0.059 1.209 5.396 N3 #7 C9 #16 10 3 0 1.373 1.369 0.004 0.006 5.829 N3 #7 C10 #17 10 1 0 1.451 1.436 0.015 0.076 4.664 N3 #7 H2 #21 10 28 0 1.027 1.015 0.012 0.062 6.663 C1 #8 C2 #9 37 37 0 1.411 1.374 0.037 0.515 5.573 C1 #8 C9 #16 37 3 1 1.489 1.457 0.032 0.304 4.488 C2 #9 C12 #19 37 1 0 1.502 1.486 0.016 0.089 4.957 C3 #10 C4 #11 37 37 0 1.410 1.374 0.036 0.495 5.573 C3 #10 C8 #15 37 37 0 1.414 1.374 0.040 0.594 5.573 C4 #11 C5 #12 37 37 0 1.415 1.374 0.041 0.619 5.573 C5 #12 C6 #13 37 37 0 1.395 1.374 0.021 0.169 5.573 C5 #12 H3 #22 37 5 0 1.091 1.084 0.007 0.016 5.306 C6 #13 C7 #14 37 37 0 1.389 1.374 0.015 0.087 5.573 C6 #13 H4 #23 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #14 C8 #15 37 37 0 1.395 1.374 0.021 0.166 5.573 C7 #14 H5 #24 37 5 0 1.088 1.084 0.004 0.006 5.306 C8 #15 H6 #25 37 5 0 1.091 1.084 0.007 0.018 5.306 C10 #17 C11 #18 1 1 0 1.528 1.508 0.020 0.113 4.258 C10 #17 H7 #26 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #17 H8 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #18 H9 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #18 H10 #29 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #19 H11 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #19 H12 #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #19 H13 #32 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 7.4460 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C11 O4 #4 H1 1 6 21 0 107.009 106.503 0.506 0.004 0.793 O1 N1 #5 C1 32 69 37 0 122.205 121.777 0.428 0.004 1.123 O1 N1 #5 C4 32 69 37 0 118.542 121.777 -3.235 0.263 1.123 C1 N1 #5 C4 37 69 37 0 119.253 116.447 2.806 0.207 1.223 O2 N2 #6 C2 32 69 37 0 120.463 121.777 -1.314 0.043 1.123 O2 N2 #6 C3 32 69 37 0 119.403 121.777 -2.374 0.141 1.123 C2 N2 #6 C3 37 69 37 0 120.134 116.447 3.687 0.355 1.223 C9 N3 #7 C10 3 10 1 0 121.816 119.600 2.216 0.087 0.821 C9 N3 #7 H2 3 10 28 0 115.645 120.277 -4.632 0.279 0.575 C10 N3 #7 H2 1 10 28 0 118.175 120.066 -1.891 0.044 0.552 N1 C1 #8 C2 69 37 37 0 121.075 116.778 4.297 0.342 0.872 N1 C1 #8 C9 69 37 3 1 117.792 111.916 5.876 0.812 1.119 C2 C1 #8 C9 37 37 3 1 121.129 114.475 6.654 0.739 0.798 N2 C2 #9 C1 69 37 37 0 119.632 116.778 2.854 0.153 0.872 N2 C2 #9 C12 69 37 1 0 117.093 115.506 1.587 0.057 1.038 C1 C2 #9 C12 37 37 1 0 123.274 120.419 2.855 0.141 0.803 N2 C3 #10 C4 69 37 37 0 119.960 116.778 3.182 0.189 0.872 N2 C3 #10 C8 69 37 37 0 121.131 116.778 4.353 0.351 0.872 C4 C3 #10 C8 37 37 37 0 118.909 119.977 -1.068 0.017 0.669 N1 C4 #11 C3 69 37 37 0 119.917 116.778 3.139 0.184 0.872 N1 C4 #11 C5 69 37 37 0 121.307 116.778 4.529 0.380 0.872 C3 C4 #11 C5 37 37 37 0 118.774 119.977 -1.203 0.021 0.669 C4 C5 #12 C6 37 37 37 0 121.374 119.977 1.397 0.028 0.669 C4 C5 #12 H3 37 37 5 0 119.715 120.571 -0.856 0.009 0.563 C6 C5 #12 H3 37 37 5 0 118.911 120.571 -1.660 0.034 0.563 C5 C6 #13 C7 37 37 37 0 119.805 119.977 -0.172 0.000 0.669 C5 C6 #13 H4 37 37 5 0 120.030 120.571 -0.541 0.004 0.563 C7 C6 #13 H4 37 37 5 0 120.165 120.571 -0.406 0.002 0.563 C6 C7 #14 C8 37 37 37 0 119.781 119.977 -0.196 0.001 0.669 C6 C7 #14 H5 37 37 5 0 120.248 120.571 -0.323 0.001 0.563 C8 C7 #14 H5 37 37 5 0 119.971 120.571 -0.600 0.004 0.563 C3 C8 #15 C7 37 37 37 0 121.356 119.977 1.379 0.028 0.669 C3 C8 #15 H6 37 37 5 0 119.560 120.571 -1.011 0.013 0.563 C7 C8 #15 H6 37 37 5 0 119.084 120.571 -1.487 0.028 0.563 O3 C9 #16 N3 7 3 10 0 122.550 127.152 -4.602 0.435 0.907 O3 C9 #16 C1 7 3 37 1 120.145 119.968 0.177 0.001 0.734 N3 C9 #16 C1 10 3 37 1 117.304 112.495 4.809 0.540 1.101 N3 C10 #17 C11 10 1 1 0 112.281 109.960 2.321 0.122 1.050 N3 C10 #17 H7 10 1 5 0 107.545 107.646 -0.101 0.000 0.740 N3 C10 #17 H8 10 1 5 0 107.643 107.646 -0.003 0.000 0.740 C11 C10 #17 H7 1 1 5 0 110.651 110.549 0.102 0.000 0.636 C11 C10 #17 H8 1 1 5 0 110.170 110.549 -0.379 0.002 0.636 H7 C10 #17 H8 5 1 5 0 108.408 108.836 -0.428 0.002 0.516 O4 C11 #18 C10 6 1 1 0 110.531 108.133 2.398 0.123 0.992 O4 C11 #18 H9 6 1 5 0 108.403 108.577 -0.174 0.001 0.781 O4 C11 #18 H10 6 1 5 0 108.094 108.577 -0.483 0.004 0.781 C10 C11 #18 H9 1 1 5 0 110.825 110.549 0.276 0.001 0.636 C10 C11 #18 H10 1 1 5 0 109.972 110.549 -0.577 0.005 0.636 H9 C11 #18 H10 5 1 5 0 108.946 108.836 0.110 0.000 0.516 C2 C12 #19 H11 37 1 5 0 110.505 109.491 1.014 0.014 0.627 C2 C12 #19 H12 37 1 5 0 110.079 109.491 0.588 0.005 0.627 C2 C12 #19 H13 37 1 5 0 113.238 109.491 3.747 0.188 0.627 H11 C12 #19 H12 5 1 5 0 109.715 108.836 0.879 0.009 0.516 H11 C12 #19 H13 5 1 5 0 105.628 108.836 -3.208 0.119 0.516 H12 C12 #19 H13 5 1 5 0 107.525 108.836 -1.311 0.020 0.516 TOTAL ANGLE STRAIN ENERGY = 6.5552 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C11 O4 #4 H1 1 6 21 0 107.009 0.506 0.007 0.002 0.256 H1 O4 #4 C11 21 6 1 0 107.009 0.506 0.000 0.000 0.143 O1 N1 #5 C1 32 69 37 0 122.205 0.428 0.025 0.027 1.018 C1 N1 #5 O1 37 69 32 0 122.205 0.428 0.043 0.019 0.418 O1 N1 #5 C4 32 69 37 0 118.542 -3.235 0.025 -0.206 1.018 C4 N1 #5 O1 37 69 32 0 118.542 -3.235 0.060 -0.205 0.418 C1 N1 #5 C4 37 69 37 0 119.253 2.806 0.043 -0.051 -0.169 C4 N1 #5 C1 37 69 37 0 119.253 2.806 0.060 -0.072 -0.169 O2 N2 #6 C2 32 69 37 0 120.463 -1.314 0.016 -0.054 1.018 C2 N2 #6 O2 37 69 32 0 120.463 -1.314 0.039 -0.054 0.418 O2 N2 #6 C3 32 69 37 0 119.403 -2.374 0.016 -0.097 1.018 C3 N2 #6 O2 37 69 32 0 119.403 -2.374 0.059 -0.147 0.418 C2 N2 #6 C3 37 69 37 0 120.134 3.687 0.039 -0.062 -0.169 C3 N2 #6 C2 37 69 37 0 120.134 3.687 0.059 -0.093 -0.169 C9 N3 #7 C10 3 10 1 0 121.816 2.216 0.004 0.007 0.340 C10 N3 #7 C9 1 10 3 0 121.816 2.216 0.015 -0.002 -0.021 C9 N3 #7 H2 3 10 28 0 115.645 -4.632 0.004 -0.006 0.137 H2 N3 #7 C9 28 10 3 0 115.645 -4.632 0.012 -0.009 0.066 C10 N3 #7 H2 1 10 28 0 118.175 -1.891 0.015 -0.011 0.155 H2 N3 #7 C10 28 10 1 0 118.175 -1.891 0.012 0.003 -0.051 N1 C1 #8 C2 69 37 37 0 121.075 4.297 0.043 -0.259 -0.555 C2 C1 #8 N1 37 37 69 0 121.075 4.297 0.037 -0.098 -0.244 N1 C1 #8 C9 69 37 3 1 117.792 5.876 0.043 0.191 0.300 C9 C1 #8 N1 3 37 69 1 117.792 5.876 0.032 0.140 0.300 C2 C1 #8 C9 37 37 3 1 121.129 6.654 0.037 0.135 0.217 C9 C1 #8 C2 3 37 37 1 121.129 6.654 0.032 0.095 0.179 N2 C2 #9 C1 69 37 37 0 119.632 2.854 0.039 -0.157 -0.555 C1 C2 #9 N2 37 37 69 0 119.632 2.854 0.037 -0.065 -0.244 N2 C2 #9 C12 69 37 1 0 117.093 1.587 0.039 0.047 0.300 C12 C2 #9 N2 1 37 69 0 117.093 1.587 0.016 0.019 0.300 C1 C2 #9 C12 37 37 1 0 123.274 2.855 0.037 0.083 0.311 C12 C2 #9 C1 1 37 37 0 123.274 2.855 0.016 0.056 0.485 N2 C3 #10 C4 69 37 37 0 119.960 3.182 0.059 -0.262 -0.555 C4 C3 #10 N2 37 37 69 0 119.960 3.182 0.036 -0.071 -0.244 N2 C3 #10 C8 69 37 37 0 121.131 4.353 0.059 -0.359 -0.555 C8 C3 #10 N2 37 37 69 0 121.131 4.353 0.040 -0.107 -0.244 C4 C3 #10 C8 37 37 37 0 118.909 -1.068 0.036 0.040 -0.411 C8 C3 #10 C4 37 37 37 0 118.909 -1.068 0.040 0.044 -0.411 N1 C4 #11 C3 69 37 37 0 119.917 3.139 0.060 -0.265 -0.555 C3 C4 #11 N1 37 37 69 0 119.917 3.139 0.036 -0.070 -0.244 N1 C4 #11 C5 69 37 37 0 121.307 4.529 0.060 -0.382 -0.555 C5 C4 #11 N1 37 37 69 0 121.307 4.529 0.041 -0.114 -0.244 C3 C4 #11 C5 37 37 37 0 118.774 -1.203 0.036 0.045 -0.411 C5 C4 #11 C3 37 37 37 0 118.774 -1.203 0.041 0.051 -0.411 C4 C5 #12 C6 37 37 37 0 121.374 1.397 0.041 -0.059 -0.411 C6 C5 #12 C4 37 37 37 0 121.374 1.397 0.021 -0.030 -0.411 C4 C5 #12 H3 37 37 5 0 119.715 -0.856 0.041 -0.022 0.250 H3 C5 #12 C4 5 37 37 0 119.715 -0.856 0.007 -0.004 0.279 C6 C5 #12 H3 37 37 5 0 118.911 -1.660 0.021 -0.022 0.250 H3 C5 #12 C6 5 37 37 0 118.911 -1.660 0.007 -0.008 0.279 C5 C6 #13 C7 37 37 37 0 119.805 -0.172 0.021 0.004 -0.411 C7 C6 #13 C5 37 37 37 0 119.805 -0.172 0.015 0.003 -0.411 C5 C6 #13 H4 37 37 5 0 120.030 -0.541 0.021 -0.007 0.250 H4 C6 #13 C5 5 37 37 0 120.030 -0.541 0.004 -0.002 0.279 C7 C6 #13 H4 37 37 5 0 120.165 -0.406 0.015 -0.004 0.250 H4 C6 #13 C7 5 37 37 0 120.165 -0.406 0.004 -0.001 0.279 C6 C7 #14 C8 37 37 37 0 119.781 -0.196 0.015 0.003 -0.411 C8 C7 #14 C6 37 37 37 0 119.781 -0.196 0.021 0.004 -0.411 C6 C7 #14 H5 37 37 5 0 120.248 -0.323 0.015 -0.003 0.250 H5 C7 #14 C6 5 37 37 0 120.248 -0.323 0.004 -0.001 0.279 C8 C7 #14 H5 37 37 5 0 119.971 -0.600 0.021 -0.008 0.250 H5 C7 #14 C8 5 37 37 0 119.971 -0.600 0.004 -0.002 0.279 C3 C8 #15 C7 37 37 37 0 121.356 1.379 0.040 -0.057 -0.411 C7 C8 #15 C3 37 37 37 0 121.356 1.379 0.021 -0.030 -0.411 C3 C8 #15 H6 37 37 5 0 119.560 -1.011 0.040 -0.025 0.250 H6 C8 #15 C3 5 37 37 0 119.560 -1.011 0.007 -0.005 0.279 C7 C8 #15 H6 37 37 5 0 119.084 -1.487 0.021 -0.019 0.250 H6 C8 #15 C7 5 37 37 0 119.084 -1.487 0.007 -0.007 0.279 O3 C9 #16 N3 7 3 10 0 122.550 -4.602 0.004 -0.036 0.771 N3 C9 #16 O3 10 3 7 0 122.550 -4.602 0.004 -0.016 0.353 O3 C9 #16 C1 7 3 37 2 120.145 0.177 0.004 0.001 0.707 C1 C9 #16 O3 37 3 7 2 120.145 0.177 0.032 0.000 0.007 N3 C9 #16 C1 10 3 37 2 117.304 4.809 0.004 0.014 0.300 C1 C9 #16 N3 37 3 10 2 117.304 4.809 0.032 0.115 0.300 N3 C10 #17 C11 10 1 1 0 112.281 2.321 0.015 0.030 0.338 C11 C10 #17 N3 1 1 10 0 112.281 2.321 0.020 0.021 0.187 N3 C10 #17 H7 10 1 5 0 107.545 -0.101 0.015 -0.001 0.261 H7 C10 #17 N3 5 1 10 0 107.545 -0.101 0.003 0.000 0.043 N3 C10 #17 H8 10 1 5 0 107.643 -0.003 0.015 0.000 0.261 H8 C10 #17 N3 5 1 10 0 107.643 -0.003 0.002 0.000 0.043 C11 C10 #17 H7 1 1 5 0 110.651 0.102 0.020 0.001 0.227 H7 C10 #17 C11 5 1 1 0 110.651 0.102 0.003 0.000 0.070 C11 C10 #17 H8 1 1 5 0 110.170 -0.379 0.020 -0.004 0.227 H8 C10 #17 C11 5 1 1 0 110.170 -0.379 0.002 0.000 0.070 H7 C10 #17 H8 5 1 5 0 108.408 -0.428 0.003 0.000 0.115 H8 C10 #17 H7 5 1 5 0 108.408 -0.428 0.002 0.000 0.115 O4 C11 #18 C10 6 1 1 0 110.531 2.398 0.007 0.018 0.417 C10 C11 #18 O4 1 1 6 0 110.531 2.398 0.020 0.020 0.173 O4 C11 #18 H9 6 1 5 0 108.403 -0.174 0.007 -0.001 0.436 H9 C11 #18 O4 5 1 6 0 108.403 -0.174 0.002 0.000 0.013 O4 C11 #18 H10 6 1 5 0 108.094 -0.483 0.007 -0.004 0.436 H10 C11 #18 O4 5 1 6 0 108.094 -0.483 0.001 0.000 0.013 C10 C11 #18 H9 1 1 5 0 110.825 0.276 0.020 0.003 0.227 H9 C11 #18 C10 5 1 1 0 110.825 0.276 0.002 0.000 0.070 C10 C11 #18 H10 1 1 5 0 109.972 -0.577 0.020 -0.006 0.227 H10 C11 #18 C10 5 1 1 0 109.972 -0.577 0.001 0.000 0.070 H9 C11 #18 H10 5 1 5 0 108.946 0.110 0.002 0.000 0.115 H10 C11 #18 H9 5 1 5 0 108.946 0.110 0.001 0.000 0.115 C2 C12 #19 H11 37 1 5 0 110.505 1.014 0.016 0.012 0.287 H11 C12 #19 C2 5 1 37 0 110.505 1.014 0.002 0.000 0.074 C2 C12 #19 H12 37 1 5 0 110.079 0.588 0.016 0.007 0.287 H12 C12 #19 C2 5 1 37 0 110.079 0.588 0.001 0.000 0.074 C2 C12 #19 H13 37 1 5 0 113.238 3.747 0.016 0.043 0.287 H13 C12 #19 C2 5 1 37 0 113.238 3.747 0.001 0.001 0.074 H11 C12 #19 H12 5 1 5 0 109.715 0.879 0.002 0.001 0.115 H12 C12 #19 H11 5 1 5 0 109.715 0.879 0.001 0.000 0.115 H11 C12 #19 H13 5 1 5 0 105.628 -3.208 0.002 -0.002 0.115 H13 C12 #19 H11 5 1 5 0 105.628 -3.208 0.001 -0.001 0.115 H12 C12 #19 H13 5 1 5 0 107.525 -1.311 0.001 -0.001 0.115 H13 C12 #19 H12 5 1 5 0 107.525 -1.311 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.3586 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C1 C4 #11 32 69 37 37 0.195 0.000 0.067 O1 N1 C4 C1 #8 32 69 37 37 -0.188 0.000 0.067 C1 N1 C4 O1 #1 37 69 37 32 0.189 0.000 0.067 O2 N2 C2 C3 #10 32 69 37 37 0.081 0.000 0.067 O2 N2 C3 C2 #9 32 69 37 37 -0.080 0.000 0.067 C2 N2 C3 O2 #2 37 69 37 32 0.081 0.000 0.067 C9 N3 C10 H2 #21 3 10 1 28 -21.427 -0.201 -0.020 C9 N3 H2 C10 #17 3 10 28 1 20.142 -0.178 -0.020 C10 N3 H2 C9 #16 1 10 28 3 -20.619 -0.186 -0.020 N1 C1 C2 C9 #16 69 37 37 3 -0.586 0.000 0.035 N1 C1 C9 C2 #9 69 37 3 37 0.567 0.000 0.035 C2 C1 C9 N1 #5 37 37 3 69 -0.586 0.000 0.035 N2 C2 C1 C12 #19 69 37 37 1 0.283 0.000 0.035 N2 C2 C12 C1 #8 69 37 1 37 -0.276 0.000 0.035 C1 C2 C12 N2 #6 37 37 1 69 0.294 0.000 0.035 N2 C3 C4 C8 #15 69 37 37 37 0.136 0.000 0.035 N2 C3 C8 C4 #11 69 37 37 37 -0.137 0.000 0.035 C4 C3 C8 N2 #6 37 37 37 69 0.134 0.000 0.035 N1 C4 C3 C5 #12 69 37 37 37 0.253 0.000 0.035 N1 C4 C5 C3 #10 69 37 37 37 -0.257 0.000 0.035 C3 C4 C5 N1 #5 37 37 37 69 0.250 0.000 0.035 C4 C5 C6 H3 #22 37 37 37 5 0.093 0.000 0.015 C4 C5 H3 C6 #13 37 37 5 37 -0.091 0.000 0.015 C6 C5 H3 C4 #11 37 37 5 37 0.091 0.000 0.015 C5 C6 C7 H4 #23 37 37 37 5 0.000 0.000 0.015 C5 C6 H4 C7 #14 37 37 5 37 0.000 0.000 0.015 C7 C6 H4 C5 #12 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H5 #24 37 37 37 5 0.000 0.000 0.015 C6 C7 H5 C8 #15 37 37 5 37 0.000 0.000 0.015 C8 C7 H5 C6 #13 37 37 5 37 0.000 0.000 0.015 C3 C8 C7 H6 #25 37 37 37 5 0.063 0.000 0.015 C3 C8 H6 C7 #14 37 37 5 37 -0.062 0.000 0.015 C7 C8 H6 C3 #10 37 37 5 37 0.062 0.000 0.015 O3 C9 N3 C1 #8 7 3 10 37 0.302 0.000 0.116 O3 C9 C1 N3 #7 7 3 37 10 -0.295 0.000 0.116 N3 C9 C1 O3 #3 10 3 37 7 0.287 0.000 0.116 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5635 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #5 C1 #8 C2 32 69 37 37 0 179.026 0.002 0.000 7.000 0.000 O1 N1 #5 C1 #8 C9 32 69 37 3 0 -1.636 0.006 0.000 7.000 0.000 O1 N1 #5 C4 #11 C3 32 69 37 37 0 179.664 0.000 0.000 7.000 0.000 O1 N1 #5 C4 #11 C5 32 69 37 37 0 -0.040 0.000 0.000 7.000 0.000 O2 N2 #6 C2 #9 C1 32 69 37 37 0 178.486 0.005 0.000 7.000 0.000 O2 N2 #6 C2 #9 C12 32 69 37 1 0 -1.196 0.003 0.000 7.000 0.000 O2 N2 #6 C3 #10 C4 32 69 37 37 0 -179.781 0.000 0.000 7.000 0.000 O2 N2 #6 C3 #10 C8 32 69 37 37 0 0.378 0.000 0.000 7.000 0.000 O3 C9 #16 N3 #7 C10 7 3 10 1 0 5.099 -0.413 -0.319 6.294 -0.147 O3 C9 #16 N3 #7 H2 7 3 10 28 0 161.193 0.454 1.435 4.975 -0.454 O3 C9 #16 C1 #8 N1 7 3 37 69 1 -153.959 0.482 0.000 2.500 0.000 O3 C9 #16 C1 #8 C2 7 3 37 37 1 25.378 0.414 0.000 2.256 0.000 O4 C11 #18 C10 #17 N3 6 1 1 10 0 65.773 0.007 0.000 0.000 0.300 O4 C11 #18 C10 #17 H7 6 1 1 5 0 -54.398 0.197 -0.654 1.072 0.279 O4 C11 #18 C10 #17 H8 6 1 1 5 0 -174.262 0.015 -0.654 1.072 0.279 N1 C1 #8 C2 #9 N2 69 37 37 69 0 2.073 0.009 0.000 7.000 0.000 N1 C1 #8 C2 #9 C12 69 37 37 1 0 -178.265 0.006 0.000 7.000 0.000 N1 C1 #8 C9 #16 N3 69 37 3 10 1 26.373 0.493 0.000 2.500 0.000 N1 C4 #11 C3 #10 N2 69 37 37 69 0 0.563 0.001 0.000 7.000 0.000 N1 C4 #11 C3 #10 C8 69 37 37 37 0 -179.592 0.000 0.000 7.000 0.000 N1 C4 #11 C5 #12 C6 69 37 37 37 0 179.650 0.000 0.000 7.000 0.000 N1 C4 #11 C5 #12 H3 69 37 37 5 0 -0.242 0.000 0.000 7.000 0.000 N2 C2 #9 C1 #8 C9 69 37 37 3 0 -177.242 0.016 0.000 7.000 0.000 N2 C2 #9 C12 #19 H11 69 37 1 5 0 -133.222 0.177 0.000 0.000 0.200 N2 C2 #9 C12 #19 H12 69 37 1 5 0 105.435 0.172 0.000 0.000 0.200 N2 C2 #9 C12 #19 H13 69 37 1 5 0 -14.954 0.171 0.000 0.000 0.200 N2 C3 #10 C4 #11 C5 69 37 37 37 0 -179.726 0.000 0.000 7.000 0.000 N2 C3 #10 C8 #15 C7 69 37 37 37 0 179.745 0.000 0.000 7.000 0.000 N2 C3 #10 C8 #15 H6 69 37 37 5 0 -0.182 0.000 0.000 7.000 0.000 N3 C9 #16 C1 #8 C2 10 3 37 37 1 -154.290 0.470 0.000 2.500 0.000 N3 C10 #17 C11 #18 H9 10 1 1 5 0 -54.435 0.009 0.000 0.000 0.427 N3 C10 #17 C11 #18 H10 10 1 1 5 0 -174.954 0.007 0.000 0.000 0.427 C1 N1 #5 C4 #11 C3 37 69 37 37 0 -0.121 0.000 0.000 7.000 0.000 C1 N1 #5 C4 #11 C5 37 69 37 37 0 -179.825 0.000 0.000 7.000 0.000 C1 C2 #9 N2 #6 C3 37 37 69 37 0 -1.608 0.006 0.000 7.000 0.000 C1 C2 #9 C12 #19 H11 37 37 1 5 0 47.109 -0.183 0.000 -0.420 0.391 C1 C2 #9 C12 #19 H12 37 37 1 5 0 -74.234 -0.337 0.000 -0.420 0.391 C1 C2 #9 C12 #19 H13 37 37 1 5 0 165.377 0.028 0.000 -0.420 0.391 C1 C9 #16 N3 #7 C10 37 3 10 1 2 -175.242 0.041 0.000 6.000 0.000 C1 C9 #16 N3 #7 H2 37 3 10 28 2 -19.147 0.645 0.000 6.000 0.000 C2 N2 #6 C3 #10 C4 37 69 37 37 0 0.312 0.000 0.000 7.000 0.000 C2 N2 #6 C3 #10 C8 37 69 37 37 0 -179.530 0.000 0.000 7.000 0.000 C2 C1 #8 N1 #5 C4 37 37 69 37 0 -1.197 0.003 0.000 7.000 0.000 C3 N2 #6 C2 #9 C12 37 69 37 1 0 178.710 0.004 0.000 7.000 0.000 C3 C4 #11 C5 #12 C6 37 37 37 37 0 -0.056 0.000 0.000 7.000 0.000 C3 C4 #11 C5 #12 H3 37 37 37 5 0 -179.949 0.000 0.000 7.000 0.000 C3 C8 #15 C7 #14 C6 37 37 37 37 0 0.010 0.000 0.000 7.000 0.000 C3 C8 #15 C7 #14 H5 37 37 37 5 0 -179.972 0.000 0.000 7.000 0.000 C4 N1 #5 C1 #8 C9 37 69 37 3 0 178.140 0.007 0.000 7.000 0.000 C4 C3 #10 C8 #15 C7 37 37 37 37 0 -0.098 0.000 0.000 7.000 0.000 C4 C3 #10 C8 #15 H6 37 37 37 5 0 179.974 0.000 0.000 7.000 0.000 C4 C5 #12 C6 #13 C7 37 37 37 37 0 -0.033 0.000 0.000 7.000 0.000 C4 C5 #12 C6 #13 H4 37 37 37 5 0 -179.974 0.000 0.000 7.000 0.000 C5 C4 #11 C3 #10 C8 37 37 37 37 0 0.119 0.000 0.000 7.000 0.000 C5 C6 #13 C7 #14 C8 37 37 37 37 0 0.056 0.000 0.000 7.000 0.000 C5 C6 #13 C7 #14 H5 37 37 37 5 0 -179.962 0.000 0.000 7.000 0.000 C6 C7 #14 C8 #15 H6 37 37 37 5 0 179.937 0.000 0.000 7.000 0.000 C7 C6 #13 C5 #12 H3 37 37 37 5 0 179.861 0.000 0.000 7.000 0.000 C8 C7 #14 C6 #13 H4 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C9 N3 #7 C10 #17 C11 3 10 1 1 0 -177.320 0.006 -1.027 0.694 0.948 C9 N3 #7 C10 #17 H7 3 10 1 5 0 -55.364 -0.723 -2.099 1.363 0.021 C9 N3 #7 C10 #17 H8 3 10 1 5 0 61.257 -0.506 -2.099 1.363 0.021 C9 C1 #8 C2 #9 C12 3 37 37 1 0 2.419 0.012 0.000 7.000 0.000 C10 C11 #18 O4 #4 H1 1 1 6 21 0 -177.331 0.002 0.000 0.270 0.237 C11 C10 #17 N3 #7 H2 1 1 10 28 0 27.162 0.629 0.552 -0.380 0.326 H1 O4 #4 C11 #18 H9 21 6 1 5 0 -55.683 0.282 0.596 -0.276 0.346 H1 O4 #4 C11 #18 H10 21 6 1 5 0 62.267 0.222 0.596 -0.276 0.346 H2 N3 #7 C10 #17 H7 28 10 1 5 0 149.119 0.100 -0.616 0.000 0.274 H2 N3 #7 C10 #17 H8 28 10 1 5 0 -94.261 -0.118 -0.616 0.000 0.274 H3 C5 #12 C6 #13 H4 5 37 37 5 0 -0.080 0.000 0.000 7.000 0.000 H4 C6 #13 C7 #14 H5 5 37 37 5 0 -0.021 0.000 0.000 7.000 0.000 H5 C7 #14 C8 #15 H6 5 37 37 5 0 -0.045 0.000 0.000 7.000 0.000 H7 C10 #17 C11 #18 H9 5 1 1 5 0 -174.605 -0.005 0.284 -1.386 0.314 H7 C10 #17 C11 #18 H10 5 1 1 5 0 64.875 -0.929 0.284 -1.386 0.314 H8 C10 #17 C11 #18 H9 5 1 1 5 0 65.530 -0.941 0.284 -1.386 0.314 H8 C10 #17 C11 #18 H10 5 1 1 5 0 -54.990 -0.701 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 0.2517 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.774 44.469 84.790 -40.322 -43.863 0.169 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 3.950 -0.057 0.020 -0.077 35.493 3.559 0.076 N1 #5 O2 #2 4.097 -0.058 0.022 -0.080 -34.296 3.738 0.073 N1 #5 O3 #3 3.548 -0.067 0.115 -0.182 -22.529 3.686 0.071 N2 #6 O1 #1 4.105 -0.057 0.022 -0.079 -34.223 3.738 0.073 N2 #6 O3 #3 4.248 -0.045 0.011 -0.056 -25.149 3.686 0.071 N2 #6 N1 #5 2.820 1.473 2.538 -1.065 28.297 3.840 0.072 N3 #7 O1 #1 2.521 4.045 5.964 -1.919 70.719 3.767 0.072 N3 #7 O4 #4 2.960 0.512 1.164 -0.652 41.086 3.742 0.071 N3 #7 N1 #5 2.825 1.558 2.654 -1.096 -36.114 3.866 0.072 C1 #8 O2 #2 3.592 -0.027 0.214 -0.241 -9.011 3.955 0.064 C2 #9 O1 #1 3.628 -0.036 0.190 -0.226 2.742 3.955 0.064 C2 #9 O3 #3 2.881 1.211 2.098 -0.887 2.615 3.916 0.061 C2 #9 N3 #7 3.703 -0.034 0.212 -0.245 2.616 4.055 0.068 C3 #10 O1 #1 3.604 -0.030 0.206 -0.236 -4.575 3.955 0.064 C3 #10 C1 #8 2.798 3.920 5.759 -1.840 1.375 4.193 0.068 C4 #11 O2 #2 3.601 -0.029 0.208 -0.237 -4.578 3.955 0.064 C4 #11 N3 #7 4.224 -0.064 0.040 -0.104 -5.076 4.055 0.068 C4 #11 C2 #9 2.814 3.703 5.476 -1.773 -0.420 4.193 0.068 C5 #12 O1 #1 2.763 2.324 3.627 -1.303 9.959 3.955 0.064 C5 #12 N2 #6 3.726 -0.043 0.183 -0.226 -5.649 4.035 0.067 C5 #12 C1 #8 3.727 0.001 0.293 -0.292 -1.738 4.193 0.068 C5 #12 C2 #9 4.229 -0.067 0.061 -0.128 0.629 4.193 0.068 C6 #13 O1 #1 4.158 -0.059 0.034 -0.093 8.878 3.955 0.064 C6 #13 N1 #5 3.744 -0.047 0.172 -0.219 -5.623 4.035 0.067 C6 #13 N2 #6 4.232 -0.062 0.036 -0.098 -6.643 4.035 0.067 C6 #13 C3 #10 2.820 3.621 5.369 -1.748 -1.165 4.193 0.068 C7 #14 O2 #2 4.165 -0.059 0.033 -0.092 8.863 3.955 0.064 C7 #14 N1 #5 4.234 -0.062 0.036 -0.098 -6.638 4.035 0.067 C7 #14 N2 #6 3.740 -0.046 0.174 -0.221 -5.628 4.035 0.067 C7 #14 C4 #11 2.822 3.602 5.343 -1.742 -1.164 4.193 0.068 C8 #15 O2 #2 2.771 2.256 3.536 -1.281 9.933 3.955 0.064 C8 #15 N1 #5 3.727 -0.044 0.182 -0.225 -5.647 4.035 0.067 C8 #15 C1 #8 4.212 -0.068 0.064 -0.132 -2.054 4.193 0.068 C8 #15 C2 #9 3.728 0.001 0.292 -0.292 0.534 4.193 0.068 C8 #15 C5 #12 2.775 4.239 6.176 -1.937 1.984 4.193 0.068 C9 #16 O1 #1 2.784 1.536 2.597 -1.061 -35.838 3.823 0.068 C9 #16 O4 #4 4.225 -0.050 0.017 -0.067 -28.727 3.799 0.067 C9 #16 N2 #6 3.794 -0.067 0.103 -0.170 20.118 3.915 0.069 C9 #16 C3 #10 4.286 -0.062 0.037 -0.099 3.728 4.095 0.067 C9 #16 C4 #11 3.771 -0.041 0.188 -0.229 3.172 4.095 0.067 C10 #17 O1 #1 3.766 -0.069 0.076 -0.145 -19.586 3.795 0.069 C10 #17 O3 #3 2.807 1.054 1.918 -0.864 -14.914 3.747 0.067 C10 #17 N1 #5 4.242 -0.056 0.023 -0.079 13.259 3.891 0.070 C10 #17 C1 #8 3.805 -0.050 0.158 -0.208 3.406 4.075 0.067 C11 #18 O1 #1 4.217 -0.052 0.018 -0.069 -16.345 3.795 0.069 C11 #18 O3 #3 4.303 -0.043 0.011 -0.054 -12.175 3.747 0.067 C11 #18 C9 #16 3.774 -0.061 0.125 -0.186 9.918 3.961 0.068 C12 #19 O2 #2 2.733 1.773 2.925 -1.152 -9.631 3.795 0.069 C12 #19 O3 #3 2.758 1.313 2.279 -0.965 -9.672 3.747 0.067 C12 #19 N1 #5 3.839 -0.069 0.082 -0.152 5.247 3.891 0.070 C12 #19 N3 #7 4.298 -0.055 0.021 -0.076 -8.002 3.914 0.070 C12 #19 C3 #10 3.780 -0.046 0.171 -0.217 0.835 4.075 0.067 C12 #19 C4 #11 4.315 -0.060 0.032 -0.091 0.977 4.075 0.067 C12 #19 C9 #16 3.005 0.904 1.714 -0.810 6.361 3.961 0.068 H1 #20 C10 #17 3.257 -0.033 0.036 -0.069 9.040 3.276 0.033 H2 #21 O1 #1 1.711 0.814 1.238 -0.424 -52.313 2.494 0.019 H2 #21 N1 #5 2.390 -0.012 0.046 -0.058 28.759 2.582 0.017 H2 #21 C1 #8 2.558 0.474 0.872 -0.398 6.208 3.403 0.031 H2 #21 C11 #18 2.621 0.197 0.478 -0.282 9.662 3.276 0.033 H3 #22 O1 #1 2.461 0.744 1.268 -0.524 -14.877 3.368 0.034 H3 #22 N1 #5 2.702 0.354 0.696 -0.342 7.751 3.526 0.030 H3 #22 C3 #10 3.422 -0.007 0.089 -0.096 0.963 3.793 0.025 H3 #22 C7 #14 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H3 #22 C8 #15 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025 H4 #23 C3 #10 3.909 -0.024 0.017 -0.040 1.126 3.793 0.025 H4 #23 C4 #11 3.433 -0.009 0.085 -0.094 0.960 3.793 0.025 H4 #23 C8 #15 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H4 #23 H3 #22 2.467 0.061 0.206 -0.144 2.227 2.970 0.022 H5 #24 C3 #10 3.431 -0.009 0.086 -0.094 0.960 3.793 0.025 H5 #24 C4 #11 3.910 -0.024 0.017 -0.040 1.126 3.793 0.025 H5 #24 C5 #12 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025 H5 #24 H4 #23 2.484 0.052 0.190 -0.138 2.212 2.970 0.022 H6 #25 O2 #2 2.469 0.716 1.229 -0.513 -14.830 3.368 0.034 H6 #25 N2 #6 2.694 0.369 0.717 -0.348 7.773 3.526 0.030 H6 #25 C4 #11 3.421 -0.007 0.089 -0.096 0.963 3.793 0.025 H6 #25 C5 #12 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025 H6 #25 C6 #13 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H6 #25 H5 #24 2.469 0.060 0.204 -0.144 2.225 2.970 0.022 H7 #26 O3 #3 2.704 0.121 0.375 -0.254 0.000 3.280 0.036 H7 #26 O4 #4 2.658 0.212 0.514 -0.302 0.000 3.325 0.035 H7 #26 C9 #16 2.710 0.459 0.825 -0.366 0.000 3.633 0.027 H7 #26 H2 #21 2.944 -0.019 0.011 -0.030 0.000 2.792 0.021 H8 #27 O3 #3 2.839 0.029 0.214 -0.185 0.000 3.280 0.036 H8 #27 O4 #4 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035 H8 #27 C9 #16 2.750 0.378 0.711 -0.333 0.000 3.633 0.027 H8 #27 H2 #21 2.682 -0.020 0.035 -0.055 0.000 2.792 0.021 H9 #28 N3 #7 2.709 0.385 0.736 -0.351 0.000 3.563 0.030 H9 #28 H1 #20 2.254 0.107 0.277 -0.170 0.000 2.792 0.021 H9 #28 H2 #21 2.462 0.004 0.100 -0.096 0.000 2.792 0.021 H9 #28 H7 #26 3.081 -0.020 0.013 -0.034 0.000 2.970 0.022 H9 #28 H8 #27 2.549 0.024 0.141 -0.117 0.000 2.970 0.022 H10 #29 N3 #7 3.409 -0.027 0.052 -0.079 0.000 3.563 0.030 H10 #29 H1 #20 2.291 0.078 0.231 -0.153 0.000 2.792 0.021 H10 #29 H7 #26 2.539 0.028 0.147 -0.120 0.000 2.970 0.022 H10 #29 H8 #27 2.469 0.060 0.204 -0.143 0.000 2.970 0.022 H11 #30 O2 #2 3.615 -0.030 0.014 -0.043 0.000 3.368 0.034 H11 #30 O3 #3 2.517 0.413 0.816 -0.403 0.000 3.280 0.036 H11 #30 N2 #6 3.267 -0.021 0.080 -0.100 0.000 3.526 0.030 H11 #30 C1 #8 2.806 0.457 0.803 -0.346 0.000 3.793 0.025 H11 #30 C9 #16 2.836 0.243 0.516 -0.273 0.000 3.633 0.027 H12 #31 O2 #2 3.314 -0.034 0.042 -0.077 0.000 3.368 0.034 H12 #31 O3 #3 2.574 0.295 0.643 -0.348 0.000 3.280 0.036 H12 #31 N2 #6 3.094 0.011 0.153 -0.143 0.000 3.526 0.030 H12 #31 C1 #8 2.970 0.207 0.447 -0.240 0.000 3.793 0.025 H12 #31 C9 #16 3.153 0.019 0.157 -0.138 0.000 3.633 0.027 H13 #32 O2 #2 2.331 1.376 2.117 -0.741 0.000 3.368 0.034 H13 #32 N2 #6 2.594 0.606 1.050 -0.444 0.000 3.526 0.030 H13 #32 C1 #8 3.468 -0.013 0.075 -0.088 0.000 3.793 0.025 H13 #32 C3 #10 3.998 -0.022 0.012 -0.035 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,1'-DINITRO-3,3'-AZO-1,2,4-TRIAZOLE (YELLOW POLYMORPH) 981051415 New Structure Name/Conformational Index: GICTIV01 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C5A C2 #2 C5B N1 #3 N5A N2 #4 NPYL N3 #5 N5B N4 #6 N=N N5 #7 NO2 O1 #8 O2N O2 #9 O2N H1 #10 HC N4B #11 N=N C2B #12 C5B N1B #13 N5A N3B #14 N5B N2B #15 NPYL C1B #16 C5A N5B #17 NO2 H1B #18 HC O1B #19 O2N O2B #20 O2N OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 63 C2 #2 64 N1 #3 65 N2 #4 39 N3 #5 66 N4 #6 9 N5 #7 45 O1 #8 32 O2 #9 32 H1 #10 5 N4B #11 9 C2B #12 64 N1B #13 65 N3B #14 66 N2B #15 39 C1B #16 63 N5B #17 45 H1B #18 5 O1B #19 32 O2B #20 32 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 N5 #7 0.000 O1 #8 0.000 O2 #9 0.000 H1 #10 0.000 N4B #11 0.000 C2B #12 0.000 N1B #13 0.000 N3B #14 0.000 N2B #15 0.000 C1B #16 0.000 N5B #17 0.000 H1B #18 0.000 O1B #19 0.000 O2B #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.037 C2 #2 0.641 N1 #3 -0.707 N2 #4 0.726 N3 #5 -0.565 N4 #6 -0.125 N5 #7 0.884 O1 #8 -0.520 O2 #9 -0.520 H1 #10 0.150 N4B #11 -0.125 C2B #12 0.641 N1B #13 -0.707 N3B #14 -0.565 N2B #15 0.726 C1B #16 0.037 N5B #17 0.884 H1B #18 0.150 O1B #19 -0.520 O2B #20 -0.520 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 115.40016 Bond Stretching 0.90943 Angle Bending 14.43490 Out-of-Plane Bending 0.00000 Stretch-Bend 1.79745 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 28.83592 vdW Attraction -16.00029 Net vdW 12.83563 Electrostatic 85.42275 RMS gradient = 3.30E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N2 #4 63 39 0 1.362 1.364 -0.002 0.002 6.301 C1 #1 N3 #5 63 66 0 1.313 1.313 0.000 0.000 8.326 C1 #1 H1 #10 63 5 0 1.082 1.080 0.002 0.001 5.531 C2 #2 N1 #3 64 65 0 1.338 1.335 0.003 0.006 8.258 C2 #2 N3 #5 64 66 0 1.378 1.369 0.009 0.025 4.456 C2 #2 N4 #6 64 9 1 1.401 1.396 0.005 0.010 5.458 N1 #3 N2 #4 65 39 0 1.354 1.339 0.015 0.086 5.513 N2 #4 N5 #7 39 45 0 1.439 1.402 0.037 0.316 3.524 N4 #6 N4B #11 9 9 0 1.248 1.243 0.005 0.011 7.256 N5 #7 O1 #8 45 32 0 1.235 1.233 0.002 0.003 9.420 N5 #7 O2 #9 45 32 0 1.233 1.233 0.000 0.000 9.420 N4B #11 C2B #12 9 64 1 1.401 1.396 0.005 0.010 5.458 C2B #12 N1B #13 64 65 0 1.338 1.335 0.003 0.006 8.258 C2B #12 N3B #14 64 66 0 1.378 1.369 0.009 0.025 4.456 N1B #13 N2B #15 65 39 0 1.354 1.339 0.015 0.086 5.513 N3B #14 C1B #16 66 63 0 1.313 1.313 0.000 0.000 8.326 N2B #15 C1B #16 39 63 0 1.362 1.364 -0.002 0.002 6.301 N2B #15 N5B #17 39 45 0 1.439 1.402 0.037 0.316 3.524 C1B #16 H1B #18 63 5 0 1.082 1.080 0.002 0.001 5.531 N5B #17 O1B #19 45 32 0 1.235 1.233 0.002 0.003 9.420 N5B #17 O2B #20 45 32 0 1.233 1.233 0.000 0.000 9.420 TOTAL BOND STRAIN ENERGY = 0.9094 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 C1 #1 N3 39 63 66 0 109.335 110.865 -1.530 0.052 1.012 N2 C1 #1 H1 39 63 5 0 123.776 121.127 2.649 0.093 0.617 N3 C1 #1 H1 66 63 5 0 126.889 125.134 1.755 0.043 0.643 N1 C2 #2 N3 65 64 66 0 114.847 115.369 -0.522 0.006 1.055 N1 C2 #2 N4 65 64 9 1 118.863 119.529 -0.666 0.011 1.098 N3 C2 #2 N4 66 64 9 1 126.290 123.743 2.547 0.142 1.013 C2 N1 #3 N2 64 65 39 0 101.252 101.550 -0.298 0.003 1.738 C1 N2 #4 N1 63 39 65 0 111.311 112.087 -0.776 0.017 1.284 C1 N2 #4 N5 63 39 45 0 127.346 121.641 5.705 0.723 1.056 N1 N2 #4 N5 65 39 45 0 121.343 112.464 8.879 2.195 1.354 C1 N3 #5 C2 63 66 64 0 103.256 103.779 -0.523 0.007 1.206 C2 N4 #6 N4B 64 9 9 1 112.584 109.711 2.873 0.240 1.352 N2 N5 #7 O1 39 45 32 0 113.386 107.633 5.753 1.194 1.715 N2 N5 #7 O2 39 45 32 0 115.479 107.633 7.846 2.188 1.715 O1 N5 #7 O2 32 45 32 0 131.135 128.036 3.099 0.302 1.467 N4 N4B #11 C2B 9 9 64 1 112.584 109.711 2.873 0.240 1.352 N4B C2B #12 N1B 9 64 65 1 118.863 119.529 -0.666 0.011 1.098 N4B C2B #12 N3B 9 64 66 1 126.290 123.743 2.547 0.142 1.013 N1B C2B #12 N3B 65 64 66 0 114.847 115.369 -0.522 0.006 1.055 C2B N1B #13 N2B 64 65 39 0 101.252 101.550 -0.298 0.003 1.738 C2B N3B #14 C1B 64 66 63 0 103.256 103.779 -0.523 0.007 1.206 N1B N2B #15 C1B 65 39 63 0 111.311 112.087 -0.776 0.017 1.284 N1B N2B #15 N5B 65 39 45 0 121.343 112.464 8.879 2.195 1.354 C1B N2B #15 N5B 63 39 45 0 127.346 121.641 5.705 0.723 1.056 N3B C1B #16 N2B 66 63 39 0 109.335 110.865 -1.530 0.052 1.012 N3B C1B #16 H1B 66 63 5 0 126.889 125.134 1.755 0.043 0.643 N2B C1B #16 H1B 39 63 5 0 123.776 121.127 2.649 0.093 0.617 N2B N5B #17 O1B 39 45 32 0 113.386 107.633 5.753 1.194 1.715 N2B N5B #17 O2B 39 45 32 0 115.479 107.633 7.846 2.188 1.715 O1B N5B #17 O2B 32 45 32 0 131.135 128.036 3.099 0.302 1.467 TOTAL ANGLE STRAIN ENERGY = 14.4349 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 C1 #1 N3 39 63 66 0 109.335 -1.530 -0.002 0.004 0.436 N3 C1 #1 N2 66 63 39 0 109.335 -1.530 0.000 -0.001 0.525 N2 C1 #1 H1 39 63 5 0 123.776 2.649 -0.002 -0.010 0.654 H1 C1 #1 N2 5 63 39 0 123.776 2.649 0.002 0.000 0.009 N3 C1 #1 H1 66 63 5 0 126.889 1.755 0.000 0.001 0.464 H1 C1 #1 N3 5 63 66 0 126.889 1.755 0.002 0.001 0.110 N1 C2 #2 N3 65 64 66 0 114.847 -0.522 0.003 -0.002 0.406 N3 C2 #2 N1 66 64 65 0 114.847 -0.522 0.009 -0.001 0.066 N1 C2 #2 N4 65 64 9 1 118.863 -0.666 0.003 -0.002 0.300 N4 C2 #2 N1 9 64 65 1 118.863 -0.666 0.005 -0.003 0.300 N3 C2 #2 N4 66 64 9 1 126.290 2.547 0.009 0.017 0.300 N4 C2 #2 N3 9 64 66 1 126.290 2.547 0.005 0.010 0.300 C2 N1 #3 N2 64 65 39 0 101.252 -0.298 0.003 -0.001 0.644 N2 N1 #3 C2 39 65 64 0 101.252 -0.298 0.015 -0.006 0.528 C1 N2 #4 N1 63 39 65 0 111.311 -0.776 -0.002 0.003 0.741 N1 N2 #4 C1 65 39 63 0 111.311 -0.776 0.015 -0.015 0.506 C1 N2 #4 N5 63 39 45 0 127.346 5.705 -0.002 -0.010 0.300 N5 N2 #4 C1 45 39 63 0 127.346 5.705 0.037 0.157 0.300 N1 N2 #4 N5 65 39 45 0 121.343 8.879 0.015 0.100 0.300 N5 N2 #4 N1 45 39 65 0 121.343 8.879 0.037 0.245 0.300 C1 N3 #5 C2 63 66 64 0 103.256 -0.523 0.000 0.000 0.213 C2 N3 #5 C1 64 66 63 0 103.256 -0.523 0.009 0.002 -0.173 C2 N4 #6 N4B 64 9 9 2 112.584 2.873 0.005 0.011 0.300 N4B N4 #6 C2 9 9 64 2 112.584 2.873 0.005 0.010 0.300 N2 N5 #7 O1 39 45 32 0 113.386 5.753 0.037 0.159 0.300 O1 N5 #7 N2 32 45 39 0 113.386 5.753 0.002 0.009 0.300 N2 N5 #7 O2 39 45 32 0 115.479 7.846 0.037 0.216 0.300 O2 N5 #7 N2 32 45 39 0 115.479 7.846 0.000 -0.002 0.300 O1 N5 #7 O2 32 45 32 0 131.135 3.099 0.002 0.005 0.300 O2 N5 #7 O1 32 45 32 0 131.135 3.099 0.000 -0.001 0.300 N4 N4B #11 C2B 9 9 64 2 112.584 2.873 0.005 0.010 0.300 C2B N4B #11 N4 64 9 9 2 112.584 2.873 0.005 0.011 0.300 N4B C2B #12 N1B 9 64 65 1 118.863 -0.666 0.005 -0.003 0.300 N1B C2B #12 N4B 65 64 9 1 118.863 -0.666 0.003 -0.002 0.300 N4B C2B #12 N3B 9 64 66 1 126.290 2.547 0.005 0.010 0.300 N3B C2B #12 N4B 66 64 9 1 126.290 2.547 0.009 0.017 0.300 N1B C2B #12 N3B 65 64 66 0 114.847 -0.522 0.003 -0.002 0.406 N3B C2B #12 N1B 66 64 65 0 114.847 -0.522 0.009 -0.001 0.066 C2B N1B #13 N2B 64 65 39 0 101.252 -0.298 0.003 -0.001 0.644 N2B N1B #13 C2B 39 65 64 0 101.252 -0.298 0.015 -0.006 0.528 C2B N3B #14 C1B 64 66 63 0 103.256 -0.523 0.009 0.002 -0.173 C1B N3B #14 C2B 63 66 64 0 103.256 -0.523 0.000 0.000 0.213 N1B N2B #15 C1B 65 39 63 0 111.311 -0.776 0.015 -0.015 0.506 C1B N2B #15 N1B 63 39 65 0 111.311 -0.776 -0.002 0.003 0.741 N1B N2B #15 N5B 65 39 45 0 121.343 8.879 0.015 0.100 0.300 N5B N2B #15 N1B 45 39 65 0 121.343 8.879 0.037 0.245 0.300 C1B N2B #15 N5B 63 39 45 0 127.346 5.705 -0.002 -0.010 0.300 N5B N2B #15 C1B 45 39 63 0 127.346 5.705 0.037 0.157 0.300 N3B C1B #16 N2B 66 63 39 0 109.335 -1.530 0.000 -0.001 0.525 N2B C1B #16 N3B 39 63 66 0 109.335 -1.530 -0.002 0.004 0.436 N3B C1B #16 H1B 66 63 5 0 126.889 1.755 0.000 0.001 0.464 H1B C1B #16 N3B 5 63 66 0 126.889 1.755 0.002 0.001 0.110 N2B C1B #16 H1B 39 63 5 0 123.776 2.649 -0.002 -0.010 0.654 H1B C1B #16 N2B 5 63 39 0 123.776 2.649 0.002 0.000 0.009 N2B N5B #17 O1B 39 45 32 0 113.386 5.753 0.037 0.159 0.300 O1B N5B #17 N2B 32 45 39 0 113.386 5.753 0.002 0.009 0.300 N2B N5B #17 O2B 39 45 32 0 115.479 7.846 0.037 0.216 0.300 O2B N5B #17 N2B 32 45 39 0 115.479 7.846 0.000 -0.002 0.300 O1B N5B #17 O2B 32 45 32 0 131.135 3.099 0.002 0.005 0.300 O2B N5B #17 O1B 32 45 32 0 131.135 3.099 0.000 -0.001 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.7974 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C1 N3 H1 #10 39 63 66 5 0.000 0.000 0.068 N2 C1 H1 N3 #5 39 63 5 66 0.000 0.000 0.068 N3 C1 H1 N2 #4 66 63 5 39 0.000 0.000 0.068 N1 C2 N3 N4 #6 65 64 66 9 0.000 0.000 0.040 N1 C2 N4 N3 #5 65 64 9 66 0.000 0.000 0.040 N3 C2 N4 N1 #3 66 64 9 65 0.000 0.000 0.040 C1 N2 N1 N5 #7 63 39 65 45 0.000 0.000 0.020 C1 N2 N5 N1 #3 63 39 45 65 0.000 0.000 0.020 N1 N2 N5 C1 #1 65 39 45 63 0.000 0.000 0.020 N2 N5 O1 O2 #9 39 45 32 32 0.000 0.000 0.150 N2 N5 O2 O1 #8 39 45 32 32 0.000 0.000 0.150 O1 N5 O2 N2 #4 32 45 32 39 0.000 0.000 0.150 N4B C2B N1B N3B #14 9 64 65 66 0.000 0.000 0.040 N4B C2B N3B N1B #13 9 64 66 65 0.000 0.000 0.040 N1B C2B N3B N4B #11 65 64 66 9 0.000 0.000 0.040 N1B N2B C1B N5B #17 65 39 63 45 0.000 0.000 0.020 N1B N2B N5B C1B #16 65 39 45 63 0.000 0.000 0.020 C1B N2B N5B N1B #13 63 39 45 65 0.000 0.000 0.020 N3B C1B N2B H1B #18 66 63 39 5 0.000 0.000 0.068 N3B C1B H1B N2B #15 66 63 5 39 0.000 0.000 0.068 N2B C1B H1B N3B #14 39 63 5 66 0.000 0.000 0.068 N2B N5B O1B O2B #20 39 45 32 32 0.000 0.000 0.150 N2B N5B O2B O1B #19 39 45 32 32 0.000 0.000 0.150 O1B N5B O2B N2B #15 32 45 32 39 0.000 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N2 #4 N1 #3 C2 63 39 65 64 0 0.001 0.000 0.000 4.000 0.000 C1 N2 #4 N5 #7 O1 63 39 45 32 0 -0.002 0.000 0.000 6.000 0.000 C1 N2 #4 N5 #7 O2 63 39 45 32 0 180.000 0.000 0.000 6.000 0.000 C1 N3 #5 C2 #2 N1 63 66 64 65 0 0.000 0.000 0.000 7.000 0.000 C1 N3 #5 C2 #2 N4 63 66 64 9 0 -179.997 0.000 0.000 7.000 0.000 C2 N1 #3 N2 #4 N5 64 65 39 45 0 179.999 0.000 0.000 4.000 0.000 C2 N3 #5 C1 #1 N2 64 66 63 39 0 0.001 0.000 0.000 7.000 0.000 C2 N3 #5 C1 #1 H1 64 66 63 5 0 -179.999 0.000 0.000 7.000 0.000 C2 N4 #6 N4B #11 C2B 64 9 9 64 0 -180.000 0.000 0.000 12.000 0.000 N1 C2 #2 N4 #6 N4B 65 64 9 9 1 180.000 0.000 0.000 1.800 0.000 N1 N2 #4 C1 #1 N3 65 39 63 66 0 -0.002 0.000 0.000 4.000 0.000 N1 N2 #4 C1 #1 H1 65 39 63 5 0 179.999 0.000 0.000 4.000 0.000 N1 N2 #4 N5 #7 O1 65 39 45 32 0 -179.999 0.000 0.000 6.000 0.000 N1 N2 #4 N5 #7 O2 65 39 45 32 0 0.003 0.000 0.000 6.000 0.000 N2 N1 #3 C2 #2 N3 39 65 64 66 0 -0.001 0.000 0.000 7.000 0.000 N2 N1 #3 C2 #2 N4 39 65 64 9 0 179.996 0.000 0.000 7.000 0.000 N3 C1 #1 N2 #4 N5 66 63 39 45 0 -179.999 0.000 0.000 4.000 0.000 N3 C2 #2 N4 #6 N4B 66 64 9 9 1 -0.004 0.000 0.000 1.800 0.000 N4 N4B #11 C2B #12 N1B 9 9 64 65 1 -180.000 0.000 0.000 1.800 0.000 N4 N4B #11 C2B #12 N3B 9 9 64 66 1 0.004 0.000 0.000 1.800 0.000 N5 N2 #4 C1 #1 H1 45 39 63 5 0 0.001 0.000 0.000 4.000 0.000 N4B C2B #12 N1B #13 N2B 9 64 65 39 0 -179.996 0.000 0.000 7.000 0.000 N4B C2B #12 N3B #14 C1B 9 64 66 63 0 179.997 0.000 0.000 7.000 0.000 C2B N1B #13 N2B #15 C1B 64 65 39 63 0 -0.001 0.000 0.000 4.000 0.000 C2B N1B #13 N2B #15 N5B 64 65 39 45 0 -179.999 0.000 0.000 4.000 0.000 C2B N3B #14 C1B #16 N2B 64 66 63 39 0 -0.001 0.000 0.000 7.000 0.000 C2B N3B #14 C1B #16 H1B 64 66 63 5 0 179.999 0.000 0.000 7.000 0.000 N1B C2B #12 N3B #14 C1B 65 64 66 63 0 0.000 0.000 0.000 7.000 0.000 N1B N2B #15 C1B #16 N3B 65 39 63 66 0 0.002 0.000 0.000 4.000 0.000 N1B N2B #15 C1B #16 H1B 65 39 63 5 0 -179.999 0.000 0.000 4.000 0.000 N1B N2B #15 N5B #17 O1B 65 39 45 32 0 179.999 0.000 0.000 6.000 0.000 N1B N2B #15 N5B #17 O2B 65 39 45 32 0 -0.003 0.000 0.000 6.000 0.000 N3B C2B #12 N1B #13 N2B 66 64 65 39 0 0.001 0.000 0.000 7.000 0.000 N3B C1B #16 N2B #15 N5B 66 63 39 45 0 179.999 0.000 0.000 4.000 0.000 C1B N2B #15 N5B #17 O1B 63 39 45 32 0 0.002 0.000 0.000 6.000 0.000 C1B N2B #15 N5B #17 O2B 63 39 45 32 0 -180.000 0.000 0.000 6.000 0.000 N5B N2B #15 C1B #16 H1B 45 39 63 5 0 -0.001 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 98.258 12.836 28.836 -16.000 85.423 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #6 C1 #1 3.477 0.052 0.391 -0.339 -0.322 4.015 0.066 N4 #6 N2 #4 3.423 0.020 0.349 -0.329 -6.503 3.892 0.071 N5 #7 C2 #2 3.470 0.135 0.555 -0.420 40.090 4.115 0.069 N5 #7 N3 #5 3.578 -0.049 0.172 -0.220 -34.302 3.850 0.068 O1 #8 C1 #1 2.755 2.396 3.723 -1.327 -1.685 3.955 0.064 O1 #8 C2 #2 4.299 -0.053 0.022 -0.074 -25.452 3.955 0.064 O1 #8 N1 #3 3.490 -0.049 0.189 -0.238 25.861 3.767 0.072 O1 #8 N3 #5 4.030 -0.055 0.018 -0.073 23.925 3.620 0.074 O2 #9 C1 #1 3.554 -0.014 0.244 -0.258 -1.312 3.955 0.064 O2 #9 C2 #2 3.952 -0.064 0.065 -0.129 -27.659 3.955 0.064 O2 #9 N1 #3 2.674 2.190 3.512 -1.322 33.609 3.767 0.072 H1 #10 C2 #2 3.172 0.060 0.217 -0.157 7.433 3.793 0.025 H1 #10 N1 #3 3.270 -0.017 0.087 -0.104 -7.953 3.563 0.030 H1 #10 N5 #7 2.846 0.267 0.554 -0.287 11.402 3.667 0.028 H1 #10 O1 #8 2.594 0.372 0.746 -0.374 -9.796 3.368 0.034 N4B #11 C1 #1 3.944 -0.066 0.083 -0.149 -0.379 4.015 0.066 N4B #11 N1 #3 3.433 -0.008 0.291 -0.299 6.318 3.841 0.072 N4B #11 N2 #4 4.270 -0.056 0.021 -0.078 -6.972 3.892 0.071 N4B #11 N3 #5 2.696 1.646 2.770 -1.124 6.409 3.709 0.071 C2B #12 C2 #2 3.478 0.199 0.657 -0.457 29.007 4.193 0.068 C2B #12 N1 #3 4.563 -0.048 0.015 -0.063 -32.611 4.055 0.068 C2B #12 N3 #5 4.097 -0.060 0.040 -0.100 -29.014 3.955 0.063 N1B #13 C2 #2 4.563 -0.048 0.015 -0.063 -32.611 4.055 0.068 N1B #13 N4 #6 3.433 -0.008 0.291 -0.299 6.318 3.841 0.072 N3B #14 C2 #2 4.097 -0.060 0.040 -0.100 -29.014 3.955 0.063 N3B #14 N4 #6 2.696 1.646 2.770 -1.124 6.409 3.709 0.071 N2B #15 N4 #6 4.270 -0.056 0.021 -0.078 -6.972 3.892 0.071 N2B #15 N4B #11 3.423 0.020 0.349 -0.329 -6.503 3.892 0.071 C1B #16 N4 #6 3.944 -0.066 0.083 -0.149 -0.379 4.015 0.066 C1B #16 N4B #11 3.477 0.052 0.391 -0.339 -0.322 4.015 0.066 N5B #17 C2B #12 3.470 0.135 0.555 -0.420 40.090 4.115 0.069 N5B #17 N3B #14 3.578 -0.049 0.172 -0.220 -34.302 3.850 0.068 H1B #18 C2B #12 3.172 0.060 0.217 -0.157 7.433 3.793 0.025 H1B #18 N1B #13 3.270 -0.017 0.087 -0.104 -7.953 3.563 0.030 H1B #18 N5B #17 2.846 0.267 0.554 -0.287 11.402 3.667 0.028 O1B #19 C2B #12 4.299 -0.053 0.022 -0.074 -25.452 3.955 0.064 O1B #19 N1B #13 3.490 -0.049 0.189 -0.238 25.861 3.767 0.072 O1B #19 N3B #14 4.030 -0.055 0.018 -0.073 23.925 3.620 0.074 O1B #19 C1B #16 2.755 2.396 3.723 -1.327 -1.685 3.955 0.064 O1B #19 H1B #18 2.594 0.372 0.746 -0.374 -9.796 3.368 0.034 O2B #20 C2B #12 3.952 -0.064 0.065 -0.129 -27.659 3.955 0.064 O2B #20 N1B #13 2.674 2.190 3.512 -1.322 33.609 3.767 0.072 O2B #20 C1B #16 3.554 -0.014 0.244 -0.258 -1.312 3.955 0.064 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL C-4-BROMO-T-4-CYANO-6-OXABICYCLO(3.2.1)OCTAN-7-ONE-R 981051415 New Structure Name/Conformational Index: GIDJUY RING 1 HAS 2 SUBRINGS SUBRING 1 has 0 PI electrons PI PAIR ON O OR S 7 SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR C1 #2 CR C2 #3 CR C3 #4 CR C4 #5 CR C5 #6 CR O1 #7 OC=O C6 #8 COO O2 #9 O=CO C7 #10 CR O3 #11 O=CO C8 #12 COO O4 #13 OC=O C9 #14 CR C10 #15 CSP N1 #16 NSP H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 C1 #2 1 C2 #3 1 C3 #4 1 C4 #5 1 C5 #6 1 O1 #7 6 C6 #8 3 O2 #9 7 C7 #10 1 O3 #11 7 C8 #12 3 O4 #13 6 C9 #14 1 C10 #15 4 N1 #16 42 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 O1 #7 0.000 C6 #8 0.000 O2 #9 0.000 C7 #10 0.000 O3 #11 0.000 C8 #12 0.000 O4 #13 0.000 C9 #14 0.000 C10 #15 0.000 N1 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.230 C1 #2 0.122 C2 #3 0.000 C3 #4 0.000 C4 #5 0.430 C5 #6 0.280 O1 #7 -0.430 C6 #8 0.659 O2 #9 -0.570 C7 #10 0.000 O3 #11 -0.570 C8 #12 0.659 O4 #13 -0.430 C9 #14 0.280 C10 #15 0.357 N1 #16 -0.557 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 3.48288 Bond Stretching 2.78153 Angle Bending 8.82837 Out-of-Plane Bending 0.21694 Stretch-Bend 0.26033 Bond Torsion Rotatable Bonds 2.79223 Ring Bonds 2.17666 Total Torsion 4.96890 Nonbonded vdW Repulsion 54.41774 vdW Attraction -33.25682 Net vdW 21.16092 Electrostatic -34.73412 RMS gradient = 3.04E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C4 #5 13 1 0 1.986 1.949 0.037 0.237 2.529 C1 #2 C2 #3 1 1 0 1.545 1.508 0.037 0.391 4.258 C1 #2 C6 #8 1 3 0 1.504 1.492 0.012 0.044 4.190 C1 #2 C7 #10 1 1 0 1.519 1.508 0.011 0.038 4.258 C1 #2 C8 #12 1 3 0 1.507 1.492 0.015 0.069 4.190 C2 #3 C3 #4 1 1 0 1.543 1.508 0.035 0.348 4.258 C2 #3 H1 #17 1 5 0 1.098 1.093 0.005 0.008 4.766 C2 #3 H2 #18 1 5 0 1.098 1.093 0.005 0.008 4.766 C3 #4 C4 #5 1 1 0 1.543 1.508 0.035 0.355 4.258 C3 #4 H3 #19 1 5 0 1.100 1.093 0.007 0.016 4.766 C3 #4 H4 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 C4 #5 C5 #6 1 1 0 1.549 1.508 0.041 0.481 4.258 C4 #5 C10 #15 1 4 0 1.477 1.459 0.018 0.100 4.707 C5 #6 O1 #7 1 6 0 1.449 1.418 0.031 0.319 5.047 C5 #6 C7 #10 1 1 0 1.519 1.508 0.011 0.034 4.258 C5 #6 H5 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 O1 #7 C6 #8 6 3 0 1.379 1.355 0.024 0.222 5.801 C6 #8 O2 #9 3 7 0 1.217 1.222 -0.005 0.024 12.950 C7 #10 H6 #22 1 5 0 1.098 1.093 0.005 0.010 4.766 C7 #10 H7 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 O3 #11 C8 #12 7 3 0 1.225 1.222 0.003 0.006 12.950 C8 #12 O4 #13 3 6 0 1.360 1.355 0.005 0.012 5.801 O4 #13 C9 #14 6 1 0 1.429 1.418 0.011 0.047 5.047 C9 #14 H8 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #14 H9 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #14 H10 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #15 N1 #16 4 42 0 1.161 1.160 0.001 0.001 16.582 TOTAL BOND STRAIN ENERGY = 2.7815 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #2 C6 1 1 3 0 108.625 107.517 1.108 0.021 0.777 C2 C1 #2 C7 1 1 1 0 109.757 109.608 0.149 0.000 0.851 C2 C1 #2 C8 1 1 3 0 112.375 107.517 4.858 0.388 0.777 C6 C1 #2 C7 3 1 1 0 99.702 107.517 -7.815 1.097 0.777 C6 C1 #2 C8 3 1 3 0 113.943 111.746 2.197 0.101 0.974 C7 C1 #2 C8 1 1 3 0 111.697 107.517 4.180 0.289 0.777 C1 C2 #3 C3 1 1 1 0 113.463 109.608 3.855 0.270 0.851 C1 C2 #3 H1 1 1 5 0 109.299 110.549 -1.250 0.022 0.636 C1 C2 #3 H2 1 1 5 0 110.313 110.549 -0.236 0.001 0.636 C3 C2 #3 H1 1 1 5 0 108.763 110.549 -1.786 0.045 0.636 C3 C2 #3 H2 1 1 5 0 108.621 110.549 -1.928 0.053 0.636 H1 C2 #3 H2 5 1 5 0 106.110 108.836 -2.726 0.086 0.516 C2 C3 #4 C4 1 1 1 0 113.625 109.608 4.017 0.293 0.851 C2 C3 #4 H3 1 1 5 0 107.167 110.549 -3.382 0.163 0.636 C2 C3 #4 H4 1 1 5 0 109.543 110.549 -1.006 0.014 0.636 C4 C3 #4 H3 1 1 5 0 109.113 110.549 -1.436 0.029 0.636 C4 C3 #4 H4 1 1 5 0 111.910 110.549 1.361 0.026 0.636 H3 C3 #4 H4 5 1 5 0 105.016 108.836 -3.820 0.169 0.516 BR1 C4 #5 C3 13 1 1 0 108.249 106.820 1.429 0.048 1.078 BR1 C4 #5 C5 13 1 1 0 108.885 106.820 2.065 0.099 1.078 BR1 C4 #5 C10 13 1 4 0 106.978 110.047 -3.069 0.215 1.021 C3 C4 #5 C5 1 1 1 0 111.505 109.608 1.897 0.066 0.851 C3 C4 #5 C10 1 1 4 0 110.704 110.265 0.439 0.004 1.006 C5 C4 #5 C10 1 1 4 0 110.372 110.265 0.107 0.000 1.006 C4 C5 #6 O1 1 1 6 0 109.478 108.133 1.345 0.039 0.992 C4 C5 #6 C7 1 1 1 0 113.067 109.608 3.459 0.218 0.851 C4 C5 #6 H5 1 1 5 0 112.515 110.549 1.966 0.053 0.636 O1 C5 #6 C7 6 1 1 0 100.821 108.133 -7.312 1.222 0.992 O1 C5 #6 H5 6 1 5 0 108.949 108.577 0.372 0.002 0.781 C7 C5 #6 H5 1 1 5 0 111.312 110.549 0.763 0.008 0.636 C5 O1 #7 C6 1 6 3 0 108.919 108.055 0.864 0.015 0.923 C1 C6 #8 O1 1 3 6 0 108.217 109.716 -1.499 0.052 1.043 C1 C6 #8 O2 1 3 7 0 127.488 124.410 3.078 0.191 0.938 O1 C6 #8 O2 6 3 7 0 124.145 124.425 -0.280 0.002 1.155 C1 C7 #10 C5 1 1 1 0 99.606 109.608 -10.002 1.997 0.851 C1 C7 #10 H6 1 1 5 0 111.092 110.549 0.543 0.004 0.636 C1 C7 #10 H7 1 1 5 0 113.690 110.549 3.141 0.135 0.636 C5 C7 #10 H6 1 1 5 0 109.834 110.549 -0.715 0.007 0.636 C5 C7 #10 H7 1 1 5 0 115.468 110.549 4.919 0.326 0.636 H6 C7 #10 H7 5 1 5 0 107.084 108.836 -1.752 0.035 0.516 C1 C8 #12 O3 1 3 7 0 123.814 124.410 -0.596 0.007 0.938 C1 C8 #12 O4 1 3 6 0 111.539 109.716 1.823 0.075 1.043 O3 C8 #12 O4 7 3 6 0 124.560 124.425 0.135 0.000 1.155 C8 O4 #13 C9 3 6 1 0 114.360 108.055 6.305 0.769 0.923 O4 C9 #14 H8 6 1 5 0 108.020 108.577 -0.557 0.005 0.781 O4 C9 #14 H9 6 1 5 0 110.341 108.577 1.764 0.053 0.781 O4 C9 #14 H10 6 1 5 0 110.558 108.577 1.981 0.066 0.781 H8 C9 #14 H9 5 1 5 0 108.523 108.836 -0.313 0.001 0.516 H8 C9 #14 H10 5 1 5 0 108.482 108.836 -0.354 0.001 0.516 H9 C9 #14 H10 5 1 5 0 110.829 108.836 1.993 0.044 0.516 C4 C10 #15 N1 1 4 42 0 179.796 180.000 -0.204 0.000 0.463 TOTAL ANGLE STRAIN ENERGY = 8.8284 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #2 C6 1 1 3 0 108.625 1.108 0.037 0.022 0.211 C6 C1 #2 C2 3 1 1 0 108.625 1.108 0.012 0.003 0.092 C2 C1 #2 C7 1 1 1 0 109.757 0.149 0.037 0.003 0.206 C7 C1 #2 C2 1 1 1 0 109.757 0.149 0.011 0.001 0.206 C2 C1 #2 C8 1 1 3 0 112.375 4.858 0.037 0.095 0.211 C8 C1 #2 C2 3 1 1 0 112.375 4.858 0.015 0.017 0.092 C6 C1 #2 C7 3 1 1 0 99.702 -7.815 0.012 -0.022 0.092 C7 C1 #2 C6 1 1 3 0 99.702 -7.815 0.011 -0.047 0.211 C6 C1 #2 C8 3 1 3 0 113.943 2.197 0.012 0.020 0.300 C8 C1 #2 C6 3 1 3 0 113.943 2.197 0.015 0.025 0.300 C7 C1 #2 C8 1 1 3 0 111.697 4.180 0.011 0.025 0.211 C8 C1 #2 C7 3 1 1 0 111.697 4.180 0.015 0.015 0.092 C1 C2 #3 C3 1 1 1 0 113.463 3.855 0.037 0.074 0.206 C3 C2 #3 C1 1 1 1 0 113.463 3.855 0.035 0.070 0.206 C1 C2 #3 H1 1 1 5 0 109.299 -1.250 0.037 -0.026 0.227 H1 C2 #3 C1 5 1 1 0 109.299 -1.250 0.005 -0.001 0.070 C1 C2 #3 H2 1 1 5 0 110.313 -0.236 0.037 -0.005 0.227 H2 C2 #3 C1 5 1 1 0 110.313 -0.236 0.005 0.000 0.070 C3 C2 #3 H1 1 1 5 0 108.763 -1.786 0.035 -0.036 0.227 H1 C2 #3 C3 5 1 1 0 108.763 -1.786 0.005 -0.002 0.070 C3 C2 #3 H2 1 1 5 0 108.621 -1.928 0.035 -0.038 0.227 H2 C2 #3 C3 5 1 1 0 108.621 -1.928 0.005 -0.002 0.070 H1 C2 #3 H2 5 1 5 0 106.110 -2.726 0.005 -0.004 0.115 H2 C2 #3 H1 5 1 5 0 106.110 -2.726 0.005 -0.004 0.115 C2 C3 #4 C4 1 1 1 0 113.625 4.017 0.035 0.072 0.206 C4 C3 #4 C2 1 1 1 0 113.625 4.017 0.035 0.073 0.206 C2 C3 #4 H3 1 1 5 0 107.167 -3.382 0.035 -0.067 0.227 H3 C3 #4 C2 5 1 1 0 107.167 -3.382 0.007 -0.004 0.070 C2 C3 #4 H4 1 1 5 0 109.543 -1.006 0.035 -0.020 0.227 H4 C3 #4 C2 5 1 1 0 109.543 -1.006 0.005 -0.001 0.070 C4 C3 #4 H3 1 1 5 0 109.113 -1.436 0.035 -0.029 0.227 H3 C3 #4 C4 5 1 1 0 109.113 -1.436 0.007 -0.002 0.070 C4 C3 #4 H4 1 1 5 0 111.910 1.361 0.035 0.027 0.227 H4 C3 #4 C4 5 1 1 0 111.910 1.361 0.005 0.001 0.070 H3 C3 #4 H4 5 1 5 0 105.016 -3.820 0.007 -0.008 0.115 H4 C3 #4 H3 5 1 5 0 105.016 -3.820 0.005 -0.005 0.115 BR1 C4 #5 C3 13 1 1 0 108.249 1.429 0.037 0.067 0.500 C3 C4 #5 BR1 1 1 13 0 108.249 1.429 0.035 0.038 0.300 BR1 C4 #5 C5 13 1 1 0 108.885 2.065 0.037 0.097 0.500 C5 C4 #5 BR1 1 1 13 0 108.885 2.065 0.041 0.064 0.300 BR1 C4 #5 C10 13 1 4 0 106.978 -3.069 0.037 -0.144 0.500 C10 C4 #5 BR1 4 1 13 0 106.978 -3.069 0.018 -0.041 0.300 C3 C4 #5 C5 1 1 1 0 111.505 1.897 0.035 0.035 0.206 C5 C4 #5 C3 1 1 1 0 111.505 1.897 0.041 0.041 0.206 C3 C4 #5 C10 1 1 4 0 110.704 0.439 0.035 0.012 0.300 C10 C4 #5 C3 4 1 1 0 110.704 0.439 0.018 0.006 0.300 C5 C4 #5 C10 1 1 4 0 110.372 0.107 0.041 0.003 0.300 C10 C4 #5 C5 4 1 1 0 110.372 0.107 0.018 0.001 0.300 C4 C5 #6 O1 1 1 6 0 109.478 1.345 0.041 0.024 0.173 O1 C5 #6 C4 6 1 1 0 109.478 1.345 0.031 0.043 0.417 C4 C5 #6 C7 1 1 1 0 113.067 3.459 0.041 0.074 0.206 C7 C5 #6 C4 1 1 1 0 113.067 3.459 0.011 0.019 0.206 C4 C5 #6 H5 1 1 5 0 112.515 1.966 0.041 0.046 0.227 H5 C5 #6 C4 5 1 1 0 112.515 1.966 0.003 0.001 0.070 O1 C5 #6 C7 6 1 1 0 100.821 -7.312 0.031 -0.234 0.417 C7 C5 #6 O1 1 1 6 0 100.821 -7.312 0.011 -0.034 0.173 O1 C5 #6 H5 6 1 5 0 108.949 0.372 0.031 0.012 0.436 H5 C5 #6 O1 5 1 6 0 108.949 0.372 0.003 0.000 0.013 C7 C5 #6 H5 1 1 5 0 111.312 0.763 0.011 0.005 0.227 H5 C5 #6 C7 5 1 1 0 111.312 0.763 0.003 0.000 0.070 C5 O1 #7 C6 1 6 3 0 108.919 0.864 0.031 -0.010 -0.153 C6 O1 #7 C5 3 6 1 0 108.919 0.864 0.024 0.013 0.252 C1 C6 #8 O1 1 3 6 0 108.217 -1.499 0.012 -0.016 0.338 O1 C6 #8 C1 6 3 1 0 108.217 -1.499 0.024 -0.065 0.732 C1 C6 #8 O2 1 3 7 0 127.488 3.078 0.012 0.015 0.154 O2 C6 #8 C1 7 3 1 0 127.488 3.078 -0.005 -0.033 0.856 O1 C6 #8 O2 6 3 7 0 124.145 -0.280 0.024 -0.008 0.494 O2 C6 #8 O1 7 3 6 0 124.145 -0.280 -0.005 0.002 0.578 C1 C7 #10 C5 1 1 1 0 99.606 -10.002 0.011 -0.058 0.206 C5 C7 #10 C1 1 1 1 0 99.606 -10.002 0.011 -0.055 0.206 C1 C7 #10 H6 1 1 5 0 111.092 0.543 0.011 0.003 0.227 H6 C7 #10 C1 5 1 1 0 111.092 0.543 0.005 0.001 0.070 C1 C7 #10 H7 1 1 5 0 113.690 3.141 0.011 0.020 0.227 H7 C7 #10 C1 5 1 1 0 113.690 3.141 0.000 0.000 0.070 C5 C7 #10 H6 1 1 5 0 109.834 -0.715 0.011 -0.004 0.227 H6 C7 #10 C5 5 1 1 0 109.834 -0.715 0.005 -0.001 0.070 C5 C7 #10 H7 1 1 5 0 115.468 4.919 0.011 0.030 0.227 H7 C7 #10 C5 5 1 1 0 115.468 4.919 0.000 0.000 0.070 H6 C7 #10 H7 5 1 5 0 107.084 -1.752 0.005 -0.003 0.115 H7 C7 #10 H6 5 1 5 0 107.084 -1.752 0.000 0.000 0.115 C1 C8 #12 O3 1 3 7 0 123.814 -0.596 0.015 -0.004 0.154 O3 C8 #12 C1 7 3 1 0 123.814 -0.596 0.003 -0.003 0.856 C1 C8 #12 O4 1 3 6 0 111.539 1.823 0.015 0.024 0.338 O4 C8 #12 C1 6 3 1 0 111.539 1.823 0.005 0.018 0.732 O3 C8 #12 O4 7 3 6 0 124.560 0.135 0.003 0.001 0.578 O4 C8 #12 O3 6 3 7 0 124.560 0.135 0.005 0.001 0.494 C8 O4 #13 C9 3 6 1 0 114.360 6.305 0.005 0.022 0.252 C9 O4 #13 C8 1 6 3 0 114.360 6.305 0.011 -0.028 -0.153 O4 C9 #14 H8 6 1 5 0 108.020 -0.557 0.011 -0.007 0.436 H8 C9 #14 O4 5 1 6 0 108.020 -0.557 0.000 0.000 0.013 O4 C9 #14 H9 6 1 5 0 110.341 1.764 0.011 0.022 0.436 H9 C9 #14 O4 5 1 6 0 110.341 1.764 0.001 0.000 0.013 O4 C9 #14 H10 6 1 5 0 110.558 1.981 0.011 0.025 0.436 H10 C9 #14 O4 5 1 6 0 110.558 1.981 0.001 0.000 0.013 H8 C9 #14 H9 5 1 5 0 108.523 -0.313 0.000 0.000 0.115 H9 C9 #14 H8 5 1 5 0 108.523 -0.313 0.001 0.000 0.115 H8 C9 #14 H10 5 1 5 0 108.482 -0.354 0.000 0.000 0.115 H10 C9 #14 H8 5 1 5 0 108.482 -0.354 0.001 0.000 0.115 H9 C9 #14 H10 5 1 5 0 110.829 1.993 0.001 0.001 0.115 H10 C9 #14 H9 5 1 5 0 110.829 1.993 0.001 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2603 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C6 O1 O2 #9 1 3 6 7 3.445 0.037 0.141 C1 C6 O2 O1 #7 1 3 7 6 -4.125 0.053 0.141 O1 C6 O2 C1 #2 6 3 7 1 3.954 0.048 0.141 C1 C8 O3 O4 #13 1 3 7 6 3.019 0.028 0.141 C1 C8 O4 O3 #11 1 3 6 7 -2.697 0.022 0.141 O3 C8 O4 C1 #2 7 3 6 1 3.046 0.029 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2169 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C4 #5 C3 #4 C2 13 1 1 1 0 -84.276 0.106 0.000 0.000 0.300 BR1 C4 #5 C3 #4 H3 13 1 1 5 0 156.217 0.102 0.000 0.000 0.300 BR1 C4 #5 C3 #4 H4 13 1 1 5 0 40.437 0.072 0.000 0.000 0.300 BR1 C4 #5 C5 #6 O1 13 1 1 6 0 175.452 0.004 0.000 0.000 0.300 BR1 C4 #5 C5 #6 C7 13 1 1 1 0 63.917 0.003 0.000 0.000 0.300 BR1 C4 #5 C5 #6 H5 13 1 1 5 0 -63.252 0.002 0.000 0.000 0.300 C1 C2 #3 C3 #4 C4 1 1 1 1 0 -38.128 0.449 0.103 0.681 0.332 C1 C2 #3 C3 #4 H3 1 1 1 5 0 82.481 -0.177 0.639 -0.630 0.264 C1 C2 #3 C3 #4 H4 1 1 1 5 0 -164.103 0.008 0.639 -0.630 0.264 C1 C6 #8 O1 #7 C5 1 3 6 1 5 -3.064 0.010 0.000 3.600 0.000 C1 C7 #10 C5 #6 C4 1 1 1 1 0 71.255 0.707 0.103 0.681 0.332 C1 C7 #10 C5 #6 O1 1 1 1 6 5 -45.513 0.007 0.000 0.000 0.054 C1 C7 #10 C5 #6 H5 1 1 1 5 0 -160.945 0.011 0.639 -0.630 0.264 C1 C8 #12 O4 #13 C9 1 3 6 1 0 -179.310 0.001 -1.244 5.482 0.365 C2 C1 #2 C6 #8 O1 1 1 3 6 0 88.907 -0.297 -0.117 -0.333 0.202 C2 C1 #2 C6 #8 O2 1 1 3 7 0 -86.750 0.709 0.825 0.139 0.325 C2 C1 #2 C7 #10 C5 1 1 1 1 0 -71.024 0.704 0.103 0.681 0.332 C2 C1 #2 C7 #10 H6 1 1 1 5 0 173.247 0.002 0.639 -0.630 0.264 C2 C1 #2 C7 #10 H7 1 1 1 5 0 52.378 0.130 0.639 -0.630 0.264 C2 C1 #2 C8 #12 O3 1 1 3 7 0 -15.347 1.095 0.825 0.139 0.325 C2 C1 #2 C8 #12 O4 1 1 3 6 0 167.899 0.004 -0.117 -0.333 0.202 C2 C3 #4 C4 #5 C5 1 1 1 1 0 35.475 0.442 0.103 0.681 0.332 C2 C3 #4 C4 #5 C10 1 1 1 4 0 158.767 0.084 0.000 0.000 0.300 C3 C2 #3 C1 #2 C6 1 1 1 3 0 -49.463 -0.025 0.066 -0.156 0.143 C3 C2 #3 C1 #2 C7 1 1 1 1 0 58.598 0.575 0.103 0.681 0.332 C3 C2 #3 C1 #2 C8 1 1 1 3 0 -176.466 0.001 0.066 -0.156 0.143 C3 C4 #5 C5 #6 O1 1 1 1 6 0 56.078 0.679 -0.688 1.757 0.477 C3 C4 #5 C5 #6 C7 1 1 1 1 0 -55.457 0.547 0.103 0.681 0.332 C3 C4 #5 C5 #6 H5 1 1 1 5 0 177.374 0.000 0.639 -0.630 0.264 C4 C3 #4 C2 #3 H1 1 1 1 5 0 83.739 -0.179 0.639 -0.630 0.264 C4 C3 #4 C2 #3 H2 1 1 1 5 0 -161.192 0.011 0.639 -0.630 0.264 C4 C5 #6 O1 #7 C6 1 1 6 3 0 -88.534 -0.133 -0.547 0.000 0.320 C4 C5 #6 C7 #10 H6 1 1 1 5 0 -172.062 0.002 0.639 -0.630 0.264 C4 C5 #6 C7 #10 H7 1 1 1 5 0 -50.883 0.157 0.639 -0.630 0.264 C5 C4 #5 C3 #4 H3 1 1 1 5 0 -84.032 -0.179 0.639 -0.630 0.264 C5 C4 #5 C3 #4 H4 1 1 1 5 0 160.187 0.011 0.639 -0.630 0.264 C5 O1 #7 C6 #8 O2 1 6 3 7 0 172.772 0.083 0.682 7.184 -0.935 C5 C7 #10 C1 #2 C6 1 1 1 3 5 42.911 0.083 0.200 -0.800 1.500 C5 C7 #10 C1 #2 C8 1 1 1 3 0 163.650 0.014 0.066 -0.156 0.143 O1 C5 #6 C4 #5 C10 6 1 1 4 0 -67.403 0.011 0.000 0.000 0.300 O1 C5 #6 C7 #10 H6 6 1 1 5 0 71.170 0.551 -0.654 1.072 0.279 O1 C5 #6 C7 #10 H7 6 1 1 5 0 -167.651 0.070 -0.654 1.072 0.279 O1 C6 #8 C1 #2 C7 6 3 1 1 5 -25.897 0.000 0.000 0.000 0.000 O1 C6 #8 C1 #2 C8 6 3 1 3 0 -144.994 0.320 0.000 0.400 0.300 C6 C1 #2 C2 #3 H1 3 1 1 5 0 -171.031 0.000 -0.256 0.058 0.000 C6 C1 #2 C2 #3 H2 3 1 1 5 0 72.666 -0.113 -0.256 0.058 0.000 C6 C1 #2 C7 #10 H6 3 1 1 5 0 -72.818 -0.113 -0.256 0.058 0.000 C6 C1 #2 C7 #10 H7 3 1 1 5 0 166.313 0.000 -0.256 0.058 0.000 C6 C1 #2 C8 #12 O3 3 1 3 7 0 -139.451 0.474 0.000 0.400 0.400 C6 C1 #2 C8 #12 O4 3 1 3 6 0 43.795 0.242 0.000 0.400 0.300 C6 O1 #7 C5 #6 C7 3 6 1 1 5 30.854 0.138 0.000 -0.200 0.400 C6 O1 #7 C5 #6 H5 3 6 1 5 0 148.039 -0.124 0.572 0.000 -0.304 O2 C6 #8 C1 #2 C7 7 3 1 1 0 158.446 0.141 0.825 0.139 0.325 O2 C6 #8 C1 #2 C8 7 3 1 3 0 39.349 0.267 0.000 0.400 0.400 C7 C1 #2 C2 #3 H1 1 1 1 5 0 -62.971 -0.034 0.639 -0.630 0.264 C7 C1 #2 C2 #3 H2 1 1 1 5 0 -179.273 0.000 0.639 -0.630 0.264 C7 C1 #2 C8 #12 O3 1 1 3 7 0 108.517 0.703 0.825 0.139 0.325 C7 C1 #2 C8 #12 O4 1 1 3 6 0 -68.237 -0.358 -0.117 -0.333 0.202 C7 C5 #6 C4 #5 C10 1 1 1 4 0 -178.938 0.000 0.000 0.000 0.300 O3 C8 #12 O4 #13 C9 7 3 6 1 0 3.965 -0.209 0.682 7.184 -0.935 C8 C1 #2 C2 #3 H1 3 1 1 5 0 61.966 -0.143 -0.256 0.058 0.000 C8 C1 #2 C2 #3 H2 3 1 1 5 0 -54.337 -0.164 -0.256 0.058 0.000 C8 C1 #2 C7 #10 H6 3 1 1 5 0 47.921 -0.182 -0.256 0.058 0.000 C8 C1 #2 C7 #10 H7 3 1 1 5 0 -72.948 -0.113 -0.256 0.058 0.000 C8 O4 #13 C9 #14 H8 3 6 1 5 0 177.609 -0.001 0.572 0.000 -0.304 C8 O4 #13 C9 #14 H9 3 6 1 5 0 -63.908 0.409 0.572 0.000 -0.304 C8 O4 #13 C9 #14 H10 3 6 1 5 0 59.052 0.433 0.572 0.000 -0.304 C10 C4 #5 C3 #4 H3 4 1 1 5 0 39.260 0.080 0.000 0.000 0.300 C10 C4 #5 C3 #4 H4 4 1 1 5 0 -76.520 0.053 0.000 0.000 0.300 C10 C4 #5 C5 #6 H5 4 1 1 5 0 53.893 0.008 0.000 0.000 0.300 H1 C2 #3 C3 #4 H3 5 1 1 5 0 -155.651 -0.112 0.284 -1.386 0.314 H1 C2 #3 C3 #4 H4 5 1 1 5 0 -42.236 -0.316 0.284 -1.386 0.314 H2 C2 #3 C3 #4 H3 5 1 1 5 0 -40.583 -0.262 0.284 -1.386 0.314 H2 C2 #3 C3 #4 H4 5 1 1 5 0 72.832 -1.047 0.284 -1.386 0.314 H5 C5 #6 C7 #10 H6 5 1 1 5 0 -44.262 -0.381 0.284 -1.386 0.314 H5 C5 #6 C7 #10 H7 5 1 1 5 0 76.917 -1.083 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.9689 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -10.781 21.161 54.418 -33.257 -34.734 2.792 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #2 BR1 #1 4.075 -0.154 0.200 -0.355 -2.259 4.157 0.156 C2 #3 BR1 #1 3.574 0.165 0.998 -0.833 0.000 4.157 0.156 C4 #5 C1 #2 2.926 1.189 2.115 -0.926 4.390 3.938 0.068 C5 #6 C2 #3 2.865 1.546 2.607 -1.061 0.000 3.938 0.068 O1 #7 BR1 #1 4.204 -0.134 0.083 -0.217 5.790 4.031 0.143 O1 #7 C2 #3 3.112 0.223 0.696 -0.473 0.000 3.771 0.068 O1 #7 C3 #4 2.913 0.701 1.424 -0.723 0.000 3.771 0.068 C6 #8 BR1 #1 4.756 -0.105 0.029 -0.134 -10.474 4.175 0.157 C6 #8 C3 #4 2.895 1.463 2.493 -1.030 0.000 3.961 0.068 C6 #8 C4 #5 3.091 0.602 1.279 -0.677 22.468 3.961 0.068 O2 #9 C2 #3 3.227 0.066 0.418 -0.352 0.000 3.747 0.067 O2 #9 C3 #4 3.693 -0.066 0.080 -0.146 0.000 3.747 0.067 O2 #9 C4 #5 4.136 -0.051 0.018 -0.070 -19.441 3.747 0.067 O2 #9 C5 #6 3.470 -0.045 0.175 -0.220 -11.294 3.747 0.067 C7 #10 BR1 #1 3.308 1.012 2.383 -1.371 0.000 4.157 0.156 C7 #10 C3 #4 3.014 0.802 1.569 -0.767 0.000 3.938 0.068 C7 #10 O2 #9 3.481 -0.047 0.168 -0.215 0.000 3.747 0.067 O3 #11 C2 #3 2.826 0.963 1.790 -0.828 0.000 3.747 0.067 O3 #11 C6 #8 3.590 -0.058 0.124 -0.183 -25.702 3.776 0.066 O3 #11 O2 #9 3.953 -0.052 0.015 -0.068 26.949 3.493 0.076 O3 #11 C7 #10 3.392 -0.024 0.231 -0.255 0.000 3.747 0.067 C8 #12 C3 #4 3.918 -0.068 0.078 -0.145 0.000 3.961 0.068 C8 #12 C4 #5 4.396 -0.051 0.017 -0.068 21.165 3.961 0.068 C8 #12 C5 #6 3.696 -0.051 0.162 -0.213 12.269 3.961 0.068 C8 #12 O1 #7 3.613 -0.060 0.127 -0.186 -19.266 3.799 0.067 C8 #12 O2 #9 2.989 0.467 1.065 -0.598 -30.786 3.776 0.066 O4 #13 C2 #3 3.730 -0.068 0.078 -0.146 0.000 3.771 0.068 O4 #13 C5 #6 4.119 -0.055 0.022 -0.076 -9.591 3.771 0.068 O4 #13 O1 #7 3.798 -0.067 0.033 -0.099 15.957 3.558 0.076 O4 #13 C6 #8 2.798 1.318 2.289 -0.971 -24.778 3.799 0.067 O4 #13 O2 #9 3.048 0.065 0.459 -0.393 26.274 3.526 0.076 O4 #13 C7 #10 2.978 0.501 1.130 -0.629 0.000 3.771 0.068 C9 #14 C1 #2 3.685 -0.053 0.156 -0.209 2.278 3.938 0.068 C9 #14 C6 #8 4.166 -0.062 0.035 -0.097 14.534 3.961 0.068 C9 #14 O2 #9 4.201 -0.048 0.015 -0.063 -12.467 3.747 0.067 C9 #14 C7 #10 4.288 -0.055 0.022 -0.077 0.000 3.938 0.068 C9 #14 O3 #11 2.662 1.996 3.207 -1.211 -14.656 3.747 0.067 C10 #15 C1 #2 4.190 -0.064 0.044 -0.107 3.412 4.053 0.067 C10 #15 C2 #3 3.840 -0.058 0.132 -0.190 0.000 4.053 0.067 C10 #15 O1 #7 2.968 0.839 1.595 -0.757 -12.670 3.909 0.064 C10 #15 C6 #8 3.920 -0.063 0.109 -0.173 19.685 4.073 0.067 C10 #15 C7 #10 3.847 -0.059 0.129 -0.188 0.000 4.053 0.067 N1 #16 BR1 #1 3.735 -0.048 0.571 -0.619 8.432 4.139 0.158 N1 #16 C3 #4 3.495 -0.006 0.286 -0.292 0.000 3.914 0.070 N1 #16 C5 #6 3.494 -0.006 0.286 -0.293 -10.961 3.914 0.070 N1 #16 O1 #7 3.756 -0.071 0.068 -0.139 20.900 3.742 0.071 H1 #17 BR1 #1 3.349 0.061 0.357 -0.296 0.000 3.900 0.055 H1 #17 C4 #5 3.014 0.066 0.244 -0.178 0.000 3.599 0.028 H1 #17 C5 #6 3.395 -0.024 0.059 -0.082 0.000 3.599 0.028 H1 #17 C6 #8 3.425 -0.023 0.058 -0.081 0.000 3.633 0.027 H1 #17 C7 #10 2.763 0.317 0.628 -0.311 0.000 3.599 0.028 H1 #17 O3 #11 2.726 0.102 0.343 -0.241 0.000 3.280 0.036 H1 #17 C8 #12 2.796 0.300 0.600 -0.300 0.000 3.633 0.027 H2 #18 C4 #5 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028 H2 #18 C5 #6 3.809 -0.025 0.013 -0.039 0.000 3.599 0.028 H2 #18 C6 #8 2.830 0.251 0.528 -0.277 0.000 3.633 0.027 H2 #18 O2 #9 3.177 -0.035 0.054 -0.089 0.000 3.280 0.036 H2 #18 C7 #10 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H2 #18 O3 #11 2.808 0.045 0.244 -0.199 0.000 3.280 0.036 H2 #18 C8 #12 2.753 0.373 0.704 -0.331 0.000 3.633 0.027 H3 #19 BR1 #1 3.822 -0.054 0.071 -0.125 0.000 3.900 0.055 H3 #19 C1 #2 2.981 0.085 0.276 -0.191 0.000 3.599 0.028 H3 #19 C5 #6 2.992 0.078 0.264 -0.186 0.000 3.599 0.028 H3 #19 O1 #7 2.833 0.051 0.252 -0.200 0.000 3.325 0.035 H3 #19 C6 #8 2.774 0.336 0.651 -0.315 0.000 3.633 0.027 H3 #19 O2 #9 3.270 -0.036 0.038 -0.074 0.000 3.280 0.036 H3 #19 C7 #10 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028 H3 #19 C10 #15 2.578 1.112 1.687 -0.575 0.000 3.763 0.025 H3 #19 N1 #16 3.353 -0.024 0.064 -0.088 0.000 3.563 0.030 H3 #19 H1 #17 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022 H3 #19 H2 #18 2.334 0.172 0.379 -0.206 0.000 2.970 0.022 H4 #20 BR1 #1 2.881 1.036 1.813 -0.778 0.000 3.900 0.055 H4 #20 C1 #2 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028 H4 #20 C5 #6 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H4 #20 C7 #10 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028 H4 #20 C10 #15 2.901 0.268 0.539 -0.271 0.000 3.763 0.025 H4 #20 N1 #16 3.778 -0.027 0.014 -0.041 0.000 3.563 0.030 H4 #20 H1 #17 2.383 0.121 0.301 -0.180 0.000 2.970 0.022 H4 #20 H2 #18 2.574 0.016 0.126 -0.109 0.000 2.970 0.022 H5 #21 BR1 #1 3.109 0.346 0.823 -0.477 0.000 3.900 0.055 H5 #21 C1 #2 3.300 -0.016 0.083 -0.099 0.000 3.599 0.028 H5 #21 C3 #4 3.523 -0.028 0.037 -0.064 0.000 3.599 0.028 H5 #21 C6 #8 3.184 0.011 0.140 -0.130 0.000 3.633 0.027 H5 #21 C10 #15 2.730 0.591 0.990 -0.399 0.000 3.763 0.025 H5 #21 N1 #16 3.540 -0.030 0.032 -0.062 0.000 3.563 0.030 H6 #22 BR1 #1 4.203 -0.046 0.021 -0.067 0.000 3.900 0.055 H6 #22 C2 #3 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H6 #22 C4 #5 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 H6 #22 O1 #7 2.612 0.283 0.620 -0.338 0.000 3.325 0.035 H6 #22 C6 #8 2.655 0.592 1.009 -0.417 0.000 3.633 0.027 H6 #22 C8 #12 2.683 0.522 0.912 -0.390 0.000 3.633 0.027 H6 #22 O4 #13 2.632 0.250 0.571 -0.321 0.000 3.325 0.035 H6 #22 C9 #14 3.863 -0.024 0.011 -0.035 0.000 3.599 0.028 H6 #22 H5 #21 2.417 0.094 0.258 -0.164 0.000 2.970 0.022 H7 #23 BR1 #1 2.857 1.152 1.973 -0.821 0.000 3.900 0.055 H7 #23 C2 #3 2.737 0.362 0.693 -0.331 0.000 3.599 0.028 H7 #23 C3 #4 3.282 -0.013 0.089 -0.102 0.000 3.599 0.028 H7 #23 C4 #5 2.823 0.231 0.502 -0.271 0.000 3.599 0.028 H7 #23 O1 #7 3.294 -0.035 0.040 -0.075 0.000 3.325 0.035 H7 #23 C6 #8 3.313 -0.013 0.087 -0.100 0.000 3.633 0.027 H7 #23 O3 #11 3.470 -0.033 0.017 -0.050 0.000 3.280 0.036 H7 #23 C8 #12 2.910 0.160 0.392 -0.232 0.000 3.633 0.027 H7 #23 O4 #13 3.566 -0.030 0.014 -0.045 0.000 3.325 0.035 H7 #23 H1 #17 2.547 0.025 0.142 -0.117 0.000 2.970 0.022 H7 #23 H5 #21 2.694 -0.008 0.073 -0.082 0.000 2.970 0.022 H8 #24 C8 #12 3.258 -0.005 0.107 -0.112 0.000 3.633 0.027 H9 #25 O3 #11 2.670 0.157 0.433 -0.275 0.000 3.280 0.036 H9 #25 C8 #12 2.663 0.572 0.981 -0.409 0.000 3.633 0.027 H10 #26 O3 #11 2.654 0.176 0.462 -0.286 0.000 3.280 0.036 H10 #26 C8 #12 2.631 0.663 1.105 -0.443 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,4-DIAMINO-6-AZIDOQUINAZOLINE HYDROCHLORIDE (DIHYDROFOLATE 981051415 New Structure Name/Conformational Index: GIDMEL RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPD+ C1 #2 CB N2 #3 NC=N N3 #4 NPYD C2 #5 CB N4 #6 NC=N C3 #7 CB C4 #8 CB C5 #9 CB N5 #10 N=N N6 #11 =N= N7 #12 NAZT C6 #13 CB C7 #14 CB C8 #15 CB H1 #16 HPD+ H2 #17 HNCN H3 #18 HNCN H4 #19 HNCN H5 #20 HNCN H6 #21 HC H7 #22 HC H8 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 58 C1 #2 37 N2 #3 40 N3 #4 38 C2 #5 37 N4 #6 40 C3 #7 37 C4 #8 37 C5 #9 37 N5 #10 9 N6 #11 53 N7 #12 47 C6 #13 37 C7 #14 37 C8 #15 37 H1 #16 36 H2 #17 28 H3 #18 28 H4 #19 28 H5 #20 28 H6 #21 5 H7 #22 5 H8 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 C1 #2 0.000 N2 #3 0.000 N3 #4 0.000 C2 #5 0.000 N4 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 N5 #10 0.000 N6 #11 0.000 N7 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.179 C1 #2 0.771 N2 #3 -0.900 N3 #4 -0.620 C2 #5 0.410 N4 #6 -0.900 C3 #7 0.000 C4 #8 -0.150 C5 #9 0.179 N5 #10 -0.497 N6 #11 0.688 N7 #12 -0.370 C6 #13 -0.150 C7 #14 -0.150 C8 #15 0.361 H1 #16 0.457 H2 #17 0.400 H3 #18 0.400 H4 #19 0.400 H5 #20 0.400 H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -81.78538 Bond Stretching 2.79266 Angle Bending 5.33521 Out-of-Plane Bending 1.24267 Stretch-Bend -0.23114 Bond Torsion Rotatable Bonds 13.25601 Ring Bonds 0.16127 Total Torsion 13.41728 Nonbonded vdW Repulsion 51.71840 vdW Attraction -24.51788 Net vdW 27.20052 Electrostatic -131.54258 RMS gradient = 3.72E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 58 37 0 1.329 1.326 0.003 0.004 7.432 N1 #1 C8 #15 58 37 0 1.339 1.326 0.013 0.087 7.432 N1 #1 H1 #16 58 36 0 1.012 1.019 -0.007 0.023 6.610 C1 #2 N2 #3 37 40 0 1.380 1.398 -0.018 0.146 6.168 C1 #2 N3 #4 37 38 0 1.337 1.333 0.004 0.005 5.737 N2 #3 H2 #17 40 28 0 1.013 1.018 -0.005 0.010 6.576 N2 #3 H3 #18 40 28 0 1.022 1.018 0.004 0.007 6.576 N3 #4 C2 #5 38 37 0 1.342 1.333 0.009 0.035 5.737 C2 #5 N4 #6 37 40 0 1.388 1.398 -0.010 0.042 6.168 C2 #5 C3 #7 37 37 0 1.405 1.374 0.031 0.361 5.573 N4 #6 H4 #19 40 28 0 1.018 1.018 0.000 0.000 6.576 N4 #6 H5 #20 40 28 0 1.015 1.018 -0.003 0.003 6.576 C3 #7 C4 #8 37 37 0 1.415 1.374 0.041 0.612 5.573 C3 #7 C8 #15 37 37 0 1.408 1.374 0.034 0.441 5.573 C4 #8 C5 #9 37 37 0 1.399 1.374 0.025 0.239 5.573 C4 #8 H6 #21 37 5 0 1.090 1.084 0.006 0.013 5.306 C5 #9 N5 #10 37 9 1 1.398 1.393 0.005 0.010 5.529 C5 #9 C6 #13 37 37 0 1.398 1.374 0.024 0.217 5.573 N5 #10 N6 #11 9 53 0 1.249 1.242 0.007 0.022 7.291 N6 #11 N7 #12 53 47 0 1.140 1.140 0.000 0.000 12.192 C6 #13 C7 #14 37 37 0 1.398 1.374 0.024 0.220 5.573 C6 #13 H7 #22 37 5 0 1.090 1.084 0.006 0.014 5.306 C7 #14 C8 #15 37 37 0 1.401 1.374 0.027 0.275 5.573 C7 #14 H8 #23 37 5 0 1.088 1.084 0.004 0.006 5.306 TOTAL BOND STRAIN ENERGY = 2.7927 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C8 37 58 37 0 121.062 122.710 -1.648 0.060 0.996 C1 N1 #1 H1 37 58 36 0 117.232 118.713 -1.481 0.032 0.650 C8 N1 #1 H1 37 58 36 0 121.623 118.713 2.910 0.118 0.650 N1 C1 #2 N2 58 37 40 0 118.179 119.417 -1.238 0.037 1.103 N1 C1 #2 N3 58 37 38 0 123.694 128.362 -4.668 0.483 0.979 N2 C1 #2 N3 40 37 38 0 118.112 123.755 -5.643 0.743 1.024 C1 N2 #3 H2 37 40 28 0 116.518 110.288 6.230 0.539 0.662 C1 N2 #3 H3 37 40 28 0 108.559 110.288 -1.729 0.044 0.662 H2 N2 #3 H3 28 40 28 0 111.102 109.160 1.942 0.046 0.560 C1 N3 #4 C2 37 38 37 0 116.986 115.406 1.580 0.059 1.085 N3 C2 #5 N4 38 37 40 0 115.379 123.755 -8.376 1.667 1.024 N3 C2 #5 C3 38 37 37 0 122.800 126.139 -3.339 0.149 0.596 N4 C2 #5 C3 40 37 37 0 121.748 121.633 0.115 0.000 1.045 C2 N4 #6 H4 37 40 28 0 110.564 110.288 0.276 0.001 0.662 C2 N4 #6 H5 37 40 28 0 114.824 110.288 4.536 0.289 0.662 H4 N4 #6 H5 28 40 28 0 111.090 109.160 1.930 0.045 0.560 C2 C3 #7 C4 37 37 37 0 125.099 119.977 5.122 0.371 0.669 C2 C3 #7 C8 37 37 37 0 116.394 119.977 -3.583 0.193 0.669 C4 C3 #7 C8 37 37 37 0 118.503 119.977 -1.474 0.032 0.669 C3 C4 #8 C5 37 37 37 0 121.216 119.977 1.239 0.022 0.669 C3 C4 #8 H6 37 37 5 0 120.306 120.571 -0.265 0.001 0.563 C5 C4 #8 H6 37 37 5 0 118.478 120.571 -2.093 0.055 0.563 C4 C5 #9 N5 37 37 9 1 120.207 121.003 -0.796 0.014 0.974 C4 C5 #9 C6 37 37 37 0 119.162 119.977 -0.815 0.010 0.669 N5 C5 #9 C6 9 37 37 1 120.561 121.003 -0.442 0.004 0.974 C5 N5 #10 N6 37 9 53 1 112.700 110.162 2.538 0.186 1.343 N5 N6 #11 N7 9 53 47 0 179.315 180.000 -0.685 0.007 0.649 C5 C6 #13 C7 37 37 37 0 120.663 119.977 0.686 0.007 0.669 C5 C6 #13 H7 37 37 5 0 119.472 120.571 -1.099 0.015 0.563 C7 C6 #13 H7 37 37 5 0 119.864 120.571 -0.707 0.006 0.563 C6 C7 #14 C8 37 37 37 0 120.032 119.977 0.055 0.000 0.669 C6 C7 #14 H8 37 37 5 0 118.413 120.571 -2.158 0.058 0.563 C8 C7 #14 H8 37 37 5 0 121.554 120.571 0.983 0.012 0.563 N1 C8 #15 C3 58 37 37 0 119.053 120.052 -0.999 0.022 1.014 N1 C8 #15 C7 58 37 37 0 120.537 120.052 0.485 0.005 1.014 C3 C8 #15 C7 37 37 37 0 120.410 119.977 0.433 0.003 0.669 TOTAL ANGLE STRAIN ENERGY = 5.3352 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C8 37 58 37 0 121.062 -1.648 0.003 -0.004 0.300 C8 N1 #1 C1 37 58 37 0 121.062 -1.648 0.013 -0.016 0.300 C1 N1 #1 H1 37 58 36 0 117.232 -1.481 0.003 -0.003 0.300 H1 N1 #1 C1 36 58 37 0 117.232 -1.481 -0.007 0.003 0.100 C8 N1 #1 H1 37 58 36 0 121.623 2.910 0.013 0.028 0.300 H1 N1 #1 C8 36 58 37 0 121.623 2.910 -0.007 -0.005 0.100 N1 C1 #2 N2 58 37 40 0 118.179 -1.238 0.003 -0.003 0.300 N2 C1 #2 N1 40 37 58 0 118.179 -1.238 -0.018 0.017 0.300 N1 C1 #2 N3 58 37 38 0 123.694 -4.668 0.003 -0.010 0.300 N3 C1 #2 N1 38 37 58 0 123.694 -4.668 0.004 -0.013 0.300 N2 C1 #2 N3 40 37 38 0 118.112 -5.643 -0.018 0.076 0.300 N3 C1 #2 N2 38 37 40 0 118.112 -5.643 0.004 -0.015 0.300 C1 N2 #3 H2 37 40 28 0 116.518 6.230 -0.018 -0.118 0.423 H2 N2 #3 C1 28 40 37 0 116.518 6.230 -0.005 -0.013 0.186 C1 N2 #3 H3 37 40 28 0 108.559 -1.729 -0.018 0.033 0.423 H3 N2 #3 C1 28 40 37 0 108.559 -1.729 0.004 -0.003 0.186 H2 N2 #3 H3 28 40 28 0 111.102 1.942 -0.005 -0.002 0.094 H3 N2 #3 H2 28 40 28 0 111.102 1.942 0.004 0.002 0.094 C1 N3 #4 C2 37 38 37 0 116.986 1.580 0.004 -0.005 -0.342 C2 N3 #4 C1 37 38 37 0 116.986 1.580 0.009 -0.013 -0.342 N3 C2 #5 N4 38 37 40 0 115.379 -8.376 0.009 -0.059 0.300 N4 C2 #5 N3 40 37 38 0 115.379 -8.376 -0.010 0.061 0.300 N3 C2 #5 C3 38 37 37 0 122.800 -3.339 0.009 0.036 -0.466 C3 C2 #5 N3 37 37 38 0 122.800 -3.339 0.031 0.110 -0.424 N4 C2 #5 C3 40 37 37 0 121.748 0.115 -0.010 -0.002 0.901 C3 C2 #5 N4 37 37 40 0 121.748 0.115 0.031 0.004 0.429 C2 N4 #6 H4 37 40 28 0 110.564 0.276 -0.010 -0.003 0.423 H4 N4 #6 C2 28 40 37 0 110.564 0.276 0.000 0.000 0.186 C2 N4 #6 H5 37 40 28 0 114.824 4.536 -0.010 -0.046 0.423 H5 N4 #6 C2 28 40 37 0 114.824 4.536 -0.003 -0.005 0.186 H4 N4 #6 H5 28 40 28 0 111.090 1.930 0.000 0.000 0.094 H5 N4 #6 H4 28 40 28 0 111.090 1.930 -0.003 -0.001 0.094 C2 C3 #7 C4 37 37 37 0 125.099 5.122 0.031 -0.164 -0.411 C4 C3 #7 C2 37 37 37 0 125.099 5.122 0.041 -0.215 -0.411 C2 C3 #7 C8 37 37 37 0 116.394 -3.583 0.031 0.115 -0.411 C8 C3 #7 C2 37 37 37 0 116.394 -3.583 0.034 0.127 -0.411 C4 C3 #7 C8 37 37 37 0 118.503 -1.474 0.041 0.062 -0.411 C8 C3 #7 C4 37 37 37 0 118.503 -1.474 0.034 0.052 -0.411 C3 C4 #8 C5 37 37 37 0 121.216 1.239 0.041 -0.052 -0.411 C5 C4 #8 C3 37 37 37 0 121.216 1.239 0.025 -0.032 -0.411 C3 C4 #8 H6 37 37 5 0 120.306 -0.265 0.041 -0.007 0.250 H6 C4 #8 C3 5 37 37 0 120.306 -0.265 0.006 -0.001 0.279 C5 C4 #8 H6 37 37 5 0 118.478 -2.093 0.025 -0.033 0.250 H6 C4 #8 C5 5 37 37 0 118.478 -2.093 0.006 -0.009 0.279 C4 C5 #9 N5 37 37 9 1 120.207 -0.796 0.025 -0.015 0.300 N5 C5 #9 C4 9 37 37 1 120.207 -0.796 0.005 -0.003 0.300 C4 C5 #9 C6 37 37 37 0 119.162 -0.815 0.025 0.021 -0.411 C6 C5 #9 C4 37 37 37 0 119.162 -0.815 0.024 0.020 -0.411 N5 C5 #9 C6 9 37 37 1 120.561 -0.442 0.005 -0.002 0.300 C6 C5 #9 N5 37 37 9 1 120.561 -0.442 0.024 -0.008 0.300 C5 N5 #10 N6 37 9 53 1 112.700 2.538 0.005 0.010 0.300 N6 N5 #10 C5 53 9 37 1 112.700 2.538 0.007 0.012 0.300 C5 C6 #13 C7 37 37 37 0 120.663 0.686 0.024 -0.017 -0.411 C7 C6 #13 C5 37 37 37 0 120.663 0.686 0.024 -0.017 -0.411 C5 C6 #13 H7 37 37 5 0 119.472 -1.099 0.024 -0.016 0.250 H7 C6 #13 C5 5 37 37 0 119.472 -1.099 0.006 -0.005 0.279 C7 C6 #13 H7 37 37 5 0 119.864 -0.707 0.024 -0.011 0.250 H7 C6 #13 C7 5 37 37 0 119.864 -0.707 0.006 -0.003 0.279 C6 C7 #14 C8 37 37 37 0 120.032 0.055 0.024 -0.001 -0.411 C8 C7 #14 C6 37 37 37 0 120.032 0.055 0.027 -0.002 -0.411 C6 C7 #14 H8 37 37 5 0 118.413 -2.158 0.024 -0.032 0.250 H8 C7 #14 C6 5 37 37 0 118.413 -2.158 0.004 -0.006 0.279 C8 C7 #14 H8 37 37 5 0 121.554 0.983 0.027 0.017 0.250 H8 C7 #14 C8 5 37 37 0 121.554 0.983 0.004 0.003 0.279 N1 C8 #15 C3 58 37 37 0 119.053 -0.999 0.013 -0.010 0.300 C3 C8 #15 N1 37 37 58 0 119.053 -0.999 0.034 -0.026 0.300 N1 C8 #15 C7 58 37 37 0 120.537 0.485 0.013 0.005 0.300 C7 C8 #15 N1 37 37 58 0 120.537 0.485 0.027 0.010 0.300 C3 C8 #15 C7 37 37 37 0 120.410 0.433 0.034 -0.015 -0.411 C7 C8 #15 C3 37 37 37 0 120.410 0.433 0.027 -0.012 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2311 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C8 H1 #16 37 58 37 36 2.895 0.005 0.025 C1 N1 H1 C8 #15 37 58 36 37 -2.789 0.004 0.025 C8 N1 H1 C1 #2 37 58 36 37 2.912 0.005 0.025 N1 C1 N2 N3 #4 58 37 40 38 1.200 0.001 0.035 N1 C1 N3 N2 #3 58 37 38 40 -1.272 0.001 0.035 N2 C1 N3 N1 #1 40 37 38 58 1.200 0.001 0.035 C1 N2 H2 H3 #18 37 40 28 28 -49.824 0.218 0.004 C1 N2 H3 H2 #17 37 40 28 28 46.153 0.187 0.004 H2 N2 H3 C1 #2 28 40 28 37 -47.124 0.195 0.004 N3 C2 N4 C3 #7 38 37 40 37 2.576 0.005 0.035 N3 C2 C3 N4 #6 38 37 37 40 -2.769 0.006 0.035 N4 C2 C3 N3 #4 40 37 37 38 2.737 0.006 0.035 C2 N4 H4 H5 #20 37 40 28 28 -46.730 0.191 0.004 C2 N4 H5 H4 #19 37 40 28 28 48.689 0.208 0.004 H4 N4 H5 C2 #5 28 40 28 37 -46.943 0.193 0.004 C2 C3 C4 C8 #15 37 37 37 37 0.668 0.000 0.035 C2 C3 C8 C4 #8 37 37 37 37 -0.610 0.000 0.035 C4 C3 C8 C2 #5 37 37 37 37 0.622 0.000 0.035 C3 C4 C5 H6 #21 37 37 37 5 -0.321 0.000 0.015 C3 C4 H6 C5 #9 37 37 5 37 0.318 0.000 0.015 C5 C4 H6 C3 #7 37 37 5 37 -0.312 0.000 0.015 C4 C5 N5 C6 #13 37 37 9 37 -2.640 0.005 0.035 C4 C5 C6 N5 #10 37 37 37 9 2.613 0.005 0.035 N5 C5 C6 C4 #8 9 37 37 37 -2.650 0.005 0.035 C5 C6 C7 H7 #22 37 37 37 5 0.142 0.000 0.015 C5 C6 H7 C7 #14 37 37 5 37 -0.140 0.000 0.015 C7 C6 H7 C5 #9 37 37 5 37 0.141 0.000 0.015 C6 C7 C8 H8 #23 37 37 37 5 0.262 0.000 0.015 C6 C7 H8 C8 #15 37 37 5 37 -0.258 0.000 0.015 C8 C7 H8 C6 #13 37 37 5 37 0.266 0.000 0.015 N1 C8 C3 C7 #14 58 37 37 37 0.233 0.000 0.035 N1 C8 C7 C3 #7 58 37 37 37 -0.236 0.000 0.035 C3 C8 C7 N1 #1 37 37 37 58 0.236 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.2427 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 H2 58 37 40 28 0 52.546 2.521 0.000 4.000 0.000 N1 C1 #2 N2 #3 H3 58 37 40 28 0 178.841 0.002 0.000 4.000 0.000 N1 C1 #2 N3 #4 C2 58 37 38 37 0 -0.805 0.001 0.000 7.000 0.000 N1 C8 #15 C3 #7 C2 58 37 37 37 0 0.225 0.000 0.000 7.000 0.000 N1 C8 #15 C3 #7 C4 58 37 37 37 0 -179.081 0.002 0.000 7.000 0.000 N1 C8 #15 C7 #14 C6 58 37 37 37 0 179.586 0.000 0.000 7.000 0.000 N1 C8 #15 C7 #14 H8 58 37 37 5 0 -0.722 0.001 0.000 7.000 0.000 C1 N1 #1 C8 #15 C3 37 58 37 37 0 0.169 0.000 0.000 6.000 0.000 C1 N1 #1 C8 #15 C7 37 58 37 37 0 -179.561 0.000 0.000 6.000 0.000 C1 N3 #4 C2 #5 N4 37 38 37 40 0 178.159 0.007 0.000 7.000 0.000 C1 N3 #4 C2 #5 C3 37 38 37 37 0 1.224 0.003 0.000 7.000 0.000 N2 C1 #2 N1 #1 C8 40 37 58 37 0 178.678 0.003 0.000 6.000 0.000 N2 C1 #2 N1 #1 H1 40 37 58 36 0 1.934 0.007 0.000 6.000 0.000 N2 C1 #2 N3 #4 C2 40 37 38 37 0 -179.363 0.001 0.000 7.000 0.000 N3 C1 #2 N1 #1 C8 38 37 58 37 0 0.121 0.000 0.000 6.000 0.000 N3 C1 #2 N1 #1 H1 38 37 58 36 0 -176.623 0.021 0.000 6.000 0.000 N3 C1 #2 N2 #3 H2 38 37 40 28 0 -128.815 2.428 0.000 4.000 0.000 N3 C1 #2 N2 #3 H3 38 37 40 28 0 -2.520 0.008 0.000 4.000 0.000 N3 C2 #5 N4 #6 H4 38 37 40 28 0 3.464 0.015 0.000 4.000 0.000 N3 C2 #5 N4 #6 H5 38 37 40 28 0 130.118 2.339 0.000 4.000 0.000 N3 C2 #5 C3 #7 C4 38 37 37 37 0 178.303 0.006 0.000 7.000 0.000 N3 C2 #5 C3 #7 C8 38 37 37 37 0 -0.951 0.002 0.000 7.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 -179.381 0.001 0.000 7.000 0.000 C2 C3 #7 C4 #8 H6 37 37 37 5 0 0.248 0.000 0.000 7.000 0.000 C2 C3 #7 C8 #15 C7 37 37 37 37 0 179.955 0.000 0.000 7.000 0.000 N4 C2 #5 C3 #7 C4 40 37 37 37 0 1.559 0.005 0.000 7.000 0.000 N4 C2 #5 C3 #7 C8 40 37 37 37 0 -177.695 0.011 0.000 7.000 0.000 C3 C2 #5 N4 #6 H4 37 37 40 28 0 -179.565 0.001 0.715 2.628 3.355 C3 C2 #5 N4 #6 H5 37 37 40 28 0 -52.911 2.360 0.715 2.628 3.355 C3 C4 #8 C5 #9 N5 37 37 37 9 0 -177.847 0.010 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.871 0.002 0.000 7.000 0.000 C3 C8 #15 N1 #1 H1 37 37 58 36 0 176.769 0.019 0.000 6.000 0.000 C3 C8 #15 C7 #14 C6 37 37 37 37 0 -0.141 0.000 0.000 7.000 0.000 C3 C8 #15 C7 #14 H8 37 37 37 5 0 179.552 0.000 0.000 7.000 0.000 C4 C3 #7 C8 #15 C7 37 37 37 37 0 0.649 0.001 0.000 7.000 0.000 C4 C5 #9 N5 #10 N6 37 37 9 53 1 -95.106 1.786 0.000 1.800 0.000 C4 C5 #9 C6 #13 C7 37 37 37 37 0 1.393 0.004 0.000 7.000 0.000 C4 C5 #9 C6 #13 H7 37 37 37 5 0 -178.444 0.005 0.000 7.000 0.000 C5 C4 #8 C3 #7 C8 37 37 37 37 0 -0.141 0.000 0.000 7.000 0.000 C5 C6 #13 C7 #14 C8 37 37 37 37 0 -0.899 0.002 0.000 7.000 0.000 C5 C6 #13 C7 #14 H8 37 37 37 5 0 179.399 0.001 0.000 7.000 0.000 N5 C5 #9 C4 #8 H6 9 37 37 5 0 2.517 0.014 0.000 7.000 0.000 N5 C5 #9 C6 #13 C7 9 37 37 37 0 178.358 0.006 0.000 7.000 0.000 N5 C5 #9 C6 #13 H7 9 37 37 5 0 -1.478 0.005 0.000 7.000 0.000 N6 N5 #10 C5 #9 C6 53 9 37 37 1 87.961 1.798 0.000 1.800 0.000 C6 C5 #9 C4 #8 H6 37 37 37 5 0 179.494 0.001 0.000 7.000 0.000 C7 C8 #15 N1 #1 H1 37 37 58 36 0 -2.961 0.016 0.000 6.000 0.000 C8 C3 #7 C4 #8 H6 37 37 37 5 0 179.488 0.001 0.000 7.000 0.000 C8 C7 #14 C6 #13 H7 37 37 37 5 0 178.937 0.002 0.000 7.000 0.000 H7 C6 #13 C7 #14 H8 5 37 37 5 0 -0.765 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 13.4173 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -91.086 27.201 51.718 -24.518 -131.543 13.256 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N1 #1 2.685 3.298 4.912 -1.614 -6.684 3.975 0.064 C2 #5 N2 #3 3.545 0.032 0.358 -0.326 -25.566 4.055 0.068 N4 #6 N1 #1 4.071 -0.061 0.028 -0.089 12.983 3.791 0.071 N4 #6 C1 #2 3.529 0.042 0.378 -0.336 -48.293 4.055 0.068 C3 #7 C1 #2 2.710 5.290 7.540 -2.250 0.000 4.193 0.068 C3 #7 N2 #3 4.090 -0.068 0.061 -0.128 0.000 4.055 0.068 C4 #8 N1 #1 3.647 -0.036 0.189 -0.225 1.809 3.975 0.064 C4 #8 C1 #2 4.124 -0.067 0.084 -0.151 -9.201 4.193 0.068 C4 #8 N3 #4 3.728 -0.049 0.156 -0.205 6.130 3.995 0.065 C4 #8 N4 #6 2.949 1.554 2.619 -1.065 11.210 4.055 0.068 C5 #9 N1 #1 4.151 -0.060 0.037 -0.097 -2.533 3.975 0.064 C5 #9 C2 #5 3.767 -0.015 0.258 -0.273 4.788 4.193 0.068 C5 #9 N4 #6 4.346 -0.059 0.028 -0.086 -12.168 4.055 0.068 N5 #10 C3 #7 3.726 -0.046 0.170 -0.216 0.000 4.015 0.066 N6 #11 C3 #7 4.381 -0.057 0.025 -0.082 0.000 4.055 0.068 N6 #11 C4 #8 3.116 0.757 1.505 -0.748 -8.116 4.055 0.068 N7 #12 C4 #8 3.986 -0.067 0.085 -0.152 4.567 4.055 0.068 N7 #12 C5 #9 3.194 0.523 1.163 -0.639 -5.085 4.055 0.068 C6 #13 N1 #1 3.650 -0.037 0.188 -0.224 1.808 3.975 0.064 C6 #13 C1 #2 4.747 -0.047 0.013 -0.060 -8.006 4.193 0.068 C6 #13 C2 #5 4.216 -0.068 0.063 -0.131 -4.787 4.193 0.068 C6 #13 C3 #7 2.813 3.711 5.486 -1.775 0.000 4.193 0.068 C6 #13 N6 #11 3.064 0.958 1.792 -0.834 -8.253 4.055 0.068 C6 #13 N7 #12 3.904 -0.064 0.110 -0.174 4.662 4.055 0.068 C7 #14 C1 #2 3.604 0.073 0.436 -0.363 -7.883 4.193 0.068 C7 #14 N3 #4 4.162 -0.061 0.039 -0.100 7.332 3.995 0.065 C7 #14 C2 #5 3.688 0.019 0.332 -0.313 -4.097 4.193 0.068 C7 #14 C4 #8 2.793 3.988 5.849 -1.861 1.971 4.193 0.068 C7 #14 N5 #10 3.708 -0.043 0.180 -0.223 4.939 4.015 0.066 C7 #14 N6 #11 4.321 -0.060 0.030 -0.090 -7.840 4.055 0.068 C8 #15 N2 #3 3.567 0.019 0.333 -0.313 -22.373 4.055 0.068 C8 #15 N3 #4 2.761 2.646 4.064 -1.418 -19.827 3.995 0.065 C8 #15 N4 #6 3.686 -0.029 0.224 -0.253 -21.658 4.055 0.068 C8 #15 C5 #9 2.812 3.729 5.509 -1.781 5.623 4.193 0.068 C8 #15 N5 #10 4.210 -0.061 0.036 -0.097 -13.984 4.015 0.066 H1 #16 N2 #3 2.464 -0.015 0.034 -0.049 -40.739 2.602 0.017 H1 #16 C2 #5 3.694 -0.026 0.011 -0.037 16.620 3.403 0.031 H1 #16 C3 #7 3.301 -0.030 0.046 -0.076 0.000 3.403 0.031 H1 #16 C7 #14 2.605 0.370 0.724 -0.354 -6.431 3.403 0.031 H2 #17 N1 #1 2.637 0.082 0.309 -0.227 -6.636 3.146 0.036 H2 #17 H1 #16 2.496 -0.020 0.039 -0.058 23.841 2.614 0.022 H3 #18 N1 #1 3.166 -0.036 0.033 -0.069 -5.545 3.146 0.036 H3 #18 N3 #4 2.345 -0.011 0.048 -0.060 -25.788 2.540 0.018 H3 #18 C2 #5 3.682 -0.026 0.011 -0.037 14.592 3.403 0.031 H4 #19 C1 #2 3.670 -0.026 0.012 -0.038 27.527 3.403 0.031 H4 #19 N3 #4 2.337 -0.011 0.051 -0.061 -25.878 2.540 0.018 H4 #19 C3 #7 3.285 -0.030 0.049 -0.079 0.000 3.403 0.031 H5 #20 C3 #7 2.733 0.174 0.433 -0.260 0.000 3.403 0.031 H5 #20 C4 #8 2.872 0.060 0.249 -0.189 -6.818 3.403 0.031 H6 #21 C2 #5 2.780 0.512 0.878 -0.366 5.412 3.793 0.025 H6 #21 N4 #6 2.677 0.453 0.832 -0.379 -16.440 3.563 0.030 H6 #21 N5 #10 2.634 0.444 0.828 -0.384 -6.915 3.489 0.031 H6 #21 N6 #11 3.213 -0.009 0.108 -0.117 10.502 3.563 0.030 H6 #21 C6 #13 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H6 #21 C7 #14 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H6 #21 C8 #15 3.420 -0.007 0.089 -0.096 3.886 3.793 0.025 H6 #21 H5 #20 2.366 0.036 0.160 -0.124 8.246 2.792 0.021 H7 #22 C3 #7 3.903 -0.024 0.017 -0.041 0.000 3.793 0.025 H7 #22 C4 #8 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H7 #22 N5 #10 2.657 0.394 0.758 -0.364 -6.857 3.489 0.031 H7 #22 N6 #11 3.146 0.005 0.139 -0.134 10.722 3.563 0.030 H7 #22 C8 #15 3.411 -0.006 0.092 -0.098 3.896 3.793 0.025 H8 #23 N1 #1 2.660 0.292 0.619 -0.327 -2.467 3.409 0.033 H8 #23 C1 #2 3.986 -0.023 0.013 -0.035 9.514 3.793 0.025 H8 #23 C3 #7 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025 H8 #23 C4 #8 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H8 #23 C5 #9 3.402 -0.005 0.095 -0.100 1.937 3.793 0.025 H8 #23 H1 #16 2.451 0.007 0.106 -0.099 9.103 2.792 0.021 H8 #23 H7 #22 2.459 0.066 0.214 -0.147 2.234 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-4--(UREIDOCARBONYL)-2'DEOXYCYTIDINE 981051415 New Structure Name/Conformational Index: GIDTIW RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 7 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 5 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 O=CN O3 #3 O=CN O4 #4 OR O5 #5 OR O6 #6 OR N1 #7 NC=O N2 #8 N=C N3 #9 NC=O N4 #10 NC=O N5 #11 NC=O C1 #12 CONN C2 #13 C=N C3 #14 C=C C4 #15 C=C C5 #16 CONN C6 #17 CONN C7 #18 CR C8 #19 CR C9 #20 CR C10 #21 CR C11 #22 CR H1 #23 HOR H2 #24 HOR H3 #25 HNCO H4 #26 HNCO H5 #27 HNCO H6 #28 HNCO H7 #29 HC H8 #30 HC H9 #31 HC H10 #32 HC H11 #33 HC H12 #34 HC H13 #35 HC H14 #36 HC H15 #37 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 O3 #3 7 O4 #4 6 O5 #5 6 O6 #6 6 N1 #7 10 N2 #8 9 N3 #9 10 N4 #10 10 N5 #11 10 C1 #12 3 C2 #13 3 C3 #14 2 C4 #15 2 C5 #16 3 C6 #17 3 C7 #18 1 C8 #19 1 C9 #20 1 C10 #21 1 C11 #22 1 H1 #23 21 H2 #24 21 H3 #25 28 H4 #26 28 H5 #27 28 H6 #28 28 H7 #29 5 H8 #30 5 H9 #31 5 H10 #32 5 H11 #33 5 H12 #34 5 H13 #35 5 H14 #36 5 H15 #37 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 O6 #6 0.000 N1 #7 0.000 N2 #8 0.000 N3 #9 0.000 N4 #10 0.000 N5 #11 0.000 C1 #12 0.000 C2 #13 0.000 C3 #14 0.000 C4 #15 0.000 C5 #16 0.000 C6 #17 0.000 C7 #18 0.000 C8 #19 0.000 C9 #20 0.000 C10 #21 0.000 C11 #22 0.000 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 H9 #31 0.000 H10 #32 0.000 H11 #33 0.000 H12 #34 0.000 H13 #35 0.000 H14 #36 0.000 H15 #37 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 O3 #3 -0.570 O4 #4 -0.680 O5 #5 -0.560 O6 #6 -0.680 N1 #7 -0.469 N2 #8 -0.661 N3 #9 -0.490 N4 #10 -0.490 N5 #11 -0.800 C1 #12 0.841 C2 #13 0.496 C3 #14 -0.136 C4 #15 -0.041 C5 #16 0.690 C6 #17 0.690 C7 #18 0.580 C8 #19 0.000 C9 #20 0.280 C10 #21 0.280 C11 #22 0.280 H1 #23 0.400 H2 #24 0.400 H3 #25 0.370 H4 #26 0.370 H5 #27 0.370 H6 #28 0.370 H7 #29 0.150 H8 #30 0.150 H9 #31 0.000 H10 #32 0.000 H11 #33 0.000 H12 #34 0.000 H13 #35 0.000 H14 #36 0.000 H15 #37 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -196.65516 Bond Stretching 1.99782 Angle Bending 17.60312 Out-of-Plane Bending -2.34955 Stretch-Bend -0.40933 Bond Torsion Rotatable Bonds 11.22623 Ring Bonds 7.09331 Total Torsion 18.31954 Nonbonded vdW Repulsion 69.64298 vdW Attraction -39.39097 Net vdW 30.25202 Electrostatic -262.06878 RMS gradient = 3.15E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #12 7 3 0 1.228 1.222 0.006 0.032 12.950 O2 #2 C5 #16 7 3 0 1.232 1.222 0.010 0.086 12.950 O3 #3 C6 #17 7 3 0 1.226 1.222 0.004 0.013 12.950 O4 #4 C9 #20 6 1 0 1.417 1.418 -0.001 0.000 5.047 O4 #4 H1 #23 6 21 0 0.974 0.972 0.002 0.001 7.794 O5 #5 C7 #18 6 1 0 1.445 1.418 0.027 0.244 5.047 O5 #5 C10 #21 6 1 0 1.442 1.418 0.024 0.193 5.047 O6 #6 C11 #22 6 1 0 1.428 1.418 0.010 0.034 5.047 O6 #6 H2 #24 6 21 0 0.974 0.972 0.002 0.002 7.794 N1 #7 C1 #12 10 3 0 1.400 1.369 0.031 0.379 5.829 N1 #7 C4 #15 10 2 0 1.379 1.362 0.017 0.126 6.329 N1 #7 C7 #18 10 1 0 1.461 1.436 0.025 0.201 4.664 N2 #8 C1 #12 9 3 1 1.377 1.364 0.013 0.080 6.273 N2 #8 C2 #13 9 3 0 1.286 1.290 -0.004 0.014 10.077 N3 #9 C2 #13 10 3 0 1.382 1.369 0.013 0.071 5.829 N3 #9 C5 #16 10 3 0 1.382 1.369 0.013 0.065 5.829 N3 #9 H3 #25 10 28 0 1.010 1.015 -0.005 0.010 6.663 N4 #10 C5 #16 10 3 0 1.369 1.369 0.000 0.000 5.829 N4 #10 C6 #17 10 3 0 1.364 1.369 -0.005 0.011 5.829 N4 #10 H4 #26 10 28 0 1.016 1.015 0.001 0.001 6.663 N5 #11 C6 #17 10 3 0 1.354 1.369 -0.015 0.104 5.829 N5 #11 H5 #27 10 28 0 1.010 1.015 -0.005 0.011 6.663 N5 #11 H6 #28 10 28 0 1.016 1.015 0.001 0.001 6.663 C2 #13 C3 #14 3 2 1 1.469 1.468 0.001 0.000 4.565 C3 #14 C4 #15 2 2 0 1.333 1.333 0.000 0.000 9.505 C3 #14 H7 #29 2 5 0 1.080 1.083 -0.003 0.004 5.170 C4 #15 H8 #30 2 5 0 1.086 1.083 0.003 0.003 5.170 C7 #18 C8 #19 1 1 0 1.526 1.508 0.018 0.101 4.258 C7 #18 H9 #31 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #19 C9 #20 1 1 0 1.510 1.508 0.002 0.001 4.258 C8 #19 H10 #32 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #19 H11 #33 1 5 0 1.098 1.093 0.005 0.008 4.766 C9 #20 C10 #21 1 1 0 1.523 1.508 0.015 0.065 4.258 C9 #20 H12 #34 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #21 C11 #22 1 1 0 1.528 1.508 0.020 0.121 4.258 C10 #21 H13 #35 1 5 0 1.098 1.093 0.005 0.008 4.766 C11 #22 H14 #36 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #22 H15 #37 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.9978 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C9 O4 #4 H1 1 6 21 0 107.277 106.503 0.774 0.010 0.793 C7 O5 #5 C10 1 6 1 0 107.675 106.926 0.749 0.015 1.197 C11 O6 #6 H2 1 6 21 0 106.555 106.503 0.052 0.000 0.793 C1 N1 #7 C4 3 10 2 0 121.447 120.703 0.744 0.012 1.000 C1 N1 #7 C7 3 10 1 0 116.515 119.600 -3.085 0.175 0.821 C4 N1 #7 C7 2 10 1 0 121.981 118.916 3.065 0.202 1.004 C1 N2 #8 C2 3 9 3 1 118.585 111.488 7.097 1.264 1.204 C2 N3 #9 C5 3 10 3 0 130.362 120.274 10.088 1.470 0.709 C2 N3 #9 H3 3 10 28 0 118.717 120.277 -1.560 0.031 0.575 C5 N3 #9 H3 3 10 28 0 110.886 120.277 -9.391 1.185 0.575 C5 N4 #10 C6 3 10 3 0 126.108 120.274 5.834 0.507 0.709 C5 N4 #10 H4 3 10 28 0 115.100 120.277 -5.177 0.350 0.575 C6 N4 #10 H4 3 10 28 0 113.006 120.277 -7.271 0.700 0.575 C6 N5 #11 H5 3 10 28 0 115.526 120.277 -4.751 0.294 0.575 C6 N5 #11 H6 3 10 28 0 117.351 120.277 -2.926 0.110 0.575 H5 N5 #11 H6 28 10 28 0 116.834 115.630 1.204 0.014 0.435 O1 C1 #12 N1 7 3 10 0 121.318 127.152 -5.834 0.704 0.907 O1 C1 #12 N2 7 3 9 1 120.268 127.084 -6.816 1.224 1.147 N1 C1 #12 N2 10 3 9 1 118.412 116.608 1.804 0.081 1.154 N2 C2 #13 N3 9 3 10 0 120.742 120.697 0.045 0.000 1.105 N2 C2 #13 C3 9 3 2 1 125.809 122.253 3.556 0.225 0.831 N3 C2 #13 C3 10 3 2 1 113.448 111.721 1.727 0.067 1.042 C2 C3 #14 C4 3 2 2 1 114.329 111.297 3.032 0.108 0.545 C2 C3 #14 H7 3 2 5 1 122.684 117.291 5.393 0.299 0.487 C4 C3 #14 H7 2 2 5 0 122.986 121.004 1.982 0.045 0.535 N1 C4 #15 C3 10 2 2 0 121.390 120.828 0.562 0.007 1.003 N1 C4 #15 H8 10 2 5 0 117.924 114.859 3.065 0.134 0.667 C3 C4 #15 H8 2 2 5 0 120.685 121.004 -0.319 0.001 0.535 O2 C5 #16 N3 7 3 10 0 118.657 127.152 -8.495 1.520 0.907 O2 C5 #16 N4 7 3 10 0 124.848 127.152 -2.304 0.107 0.907 N3 C5 #16 N4 10 3 10 0 116.442 114.923 1.519 0.081 1.612 O3 C6 #17 N4 7 3 10 0 122.297 127.152 -4.855 0.485 0.907 O3 C6 #17 N5 7 3 10 0 120.921 127.152 -6.231 0.806 0.907 N4 C6 #17 N5 10 3 10 0 116.782 114.923 1.859 0.121 1.612 O5 C7 #18 N1 6 1 10 0 110.679 108.568 2.111 0.138 1.432 O5 C7 #18 C8 6 1 1 0 107.273 108.133 -0.860 0.016 0.992 O5 C7 #18 H9 6 1 5 0 107.293 108.577 -1.284 0.028 0.781 N1 C7 #18 C8 10 1 1 0 113.054 109.960 3.094 0.216 1.050 N1 C7 #18 H9 10 1 5 0 108.314 107.646 0.668 0.007 0.740 C8 C7 #18 H9 1 1 5 0 110.080 110.549 -0.469 0.003 0.636 C7 C8 #19 C9 1 1 1 0 102.513 109.608 -7.095 0.986 0.851 C7 C8 #19 H10 1 1 5 0 114.619 110.549 4.070 0.224 0.636 C7 C8 #19 H11 1 1 5 0 110.173 110.549 -0.376 0.002 0.636 C9 C8 #19 H10 1 1 5 0 112.865 110.549 2.316 0.074 0.636 C9 C8 #19 H11 1 1 5 0 109.835 110.549 -0.714 0.007 0.636 H10 C8 #19 H11 5 1 5 0 106.816 108.836 -2.020 0.047 0.516 O4 C9 #20 C8 6 1 1 0 111.315 108.133 3.182 0.215 0.992 O4 C9 #20 C10 6 1 1 0 113.021 108.133 4.888 0.502 0.992 O4 C9 #20 H12 6 1 5 0 109.306 108.577 0.729 0.009 0.781 C8 C9 #20 C10 1 1 1 0 100.819 109.608 -8.789 1.529 0.851 C8 C9 #20 H12 1 1 5 0 109.329 110.549 -1.220 0.021 0.636 C10 C9 #20 H12 1 1 5 0 112.792 110.549 2.243 0.069 0.636 O5 C10 #21 C9 6 1 1 0 105.552 108.133 -2.581 0.147 0.992 O5 C10 #21 C11 6 1 1 0 110.788 108.133 2.655 0.150 0.992 O5 C10 #21 H13 6 1 5 0 107.146 108.577 -1.431 0.035 0.781 C9 C10 #21 C11 1 1 1 0 114.540 109.608 4.932 0.438 0.851 C9 C10 #21 H13 1 1 5 0 110.622 110.549 0.073 0.000 0.636 C11 C10 #21 H13 1 1 5 0 107.964 110.549 -2.585 0.095 0.636 O6 C11 #22 C10 6 1 1 0 111.623 108.133 3.490 0.258 0.992 O6 C11 #22 H14 6 1 5 0 107.757 108.577 -0.820 0.012 0.781 O6 C11 #22 H15 6 1 5 0 107.684 108.577 -0.893 0.014 0.781 C10 C11 #22 H14 1 1 5 0 110.397 110.549 -0.152 0.000 0.636 C10 C11 #22 H15 1 1 5 0 110.057 110.549 -0.492 0.003 0.636 H14 C11 #22 H15 5 1 5 0 109.236 108.836 0.400 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 17.6031 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C9 O4 #4 H1 1 6 21 0 107.277 0.774 -0.001 0.000 0.256 H1 O4 #4 C9 21 6 1 0 107.277 0.774 0.002 0.000 0.143 C7 O5 #5 C10 1 6 1 0 107.675 0.749 0.027 0.015 0.309 C10 O5 #5 C7 1 6 1 0 107.675 0.749 0.024 0.014 0.309 C11 O6 #6 H2 1 6 21 0 106.555 0.052 0.010 0.000 0.256 H2 O6 #6 C11 21 6 1 0 106.555 0.052 0.002 0.000 0.143 C1 N1 #7 C4 3 10 2 0 121.447 0.744 0.031 0.017 0.300 C4 N1 #7 C1 2 10 3 0 121.447 0.744 0.017 0.009 0.300 C1 N1 #7 C7 3 10 1 0 116.515 -3.085 0.031 -0.082 0.340 C7 N1 #7 C1 1 10 3 0 116.515 -3.085 0.025 0.004 -0.021 C4 N1 #7 C7 2 10 1 0 121.981 3.065 0.017 0.039 0.300 C7 N1 #7 C4 1 10 2 0 121.981 3.065 0.025 0.058 0.300 C1 N2 #8 C2 3 9 3 1 118.585 7.097 0.013 0.072 0.300 C2 N2 #8 C1 3 9 3 1 118.585 7.097 -0.004 -0.024 0.300 C2 N3 #9 C5 3 10 3 0 130.362 10.088 0.013 -0.073 -0.219 C5 N3 #9 C2 3 10 3 0 130.362 10.088 0.013 -0.070 -0.219 C2 N3 #9 H3 3 10 28 0 118.717 -1.560 0.013 -0.007 0.137 H3 N3 #9 C2 28 10 3 0 118.717 -1.560 -0.005 0.001 0.066 C5 N3 #9 H3 3 10 28 0 110.886 -9.391 0.013 -0.041 0.137 H3 N3 #9 C5 28 10 3 0 110.886 -9.391 -0.005 0.007 0.066 C5 N4 #10 C6 3 10 3 0 126.108 5.834 0.000 -0.001 -0.219 C6 N4 #10 C5 3 10 3 0 126.108 5.834 -0.005 0.016 -0.219 C5 N4 #10 H4 3 10 28 0 115.100 -5.177 0.000 -0.001 0.137 H4 N4 #10 C5 28 10 3 0 115.100 -5.177 0.001 -0.001 0.066 C6 N4 #10 H4 3 10 28 0 113.006 -7.271 -0.005 0.012 0.137 H4 N4 #10 C6 28 10 3 0 113.006 -7.271 0.001 -0.001 0.066 C6 N5 #11 H5 3 10 28 0 115.526 -4.751 -0.015 0.025 0.137 H5 N5 #11 C6 28 10 3 0 115.526 -4.751 -0.005 0.004 0.066 C6 N5 #11 H6 3 10 28 0 117.351 -2.926 -0.015 0.016 0.137 H6 N5 #11 C6 28 10 3 0 117.351 -2.926 0.001 -0.001 0.066 H5 N5 #11 H6 28 10 28 0 116.834 1.204 -0.005 -0.001 0.081 H6 N5 #11 H5 28 10 28 0 116.834 1.204 0.001 0.000 0.081 O1 C1 #12 N1 7 3 10 0 121.318 -5.834 0.006 -0.067 0.771 N1 C1 #12 O1 10 3 7 0 121.318 -5.834 0.031 -0.160 0.353 O1 C1 #12 N2 7 3 9 2 120.268 -6.816 0.006 -0.030 0.300 N2 C1 #12 O1 9 3 7 2 120.268 -6.816 0.013 -0.069 0.300 N1 C1 #12 N2 10 3 9 1 118.412 1.804 0.031 0.042 0.300 N2 C1 #12 N1 9 3 10 1 118.412 1.804 0.013 0.018 0.300 N2 C2 #13 N3 9 3 10 0 120.742 0.045 -0.004 0.000 0.300 N3 C2 #13 N2 10 3 9 0 120.742 0.045 0.013 0.000 0.300 N2 C2 #13 C3 9 3 2 1 125.809 3.556 -0.004 -0.024 0.610 C3 C2 #13 N2 2 3 9 1 125.809 3.556 0.001 0.002 0.227 N3 C2 #13 C3 10 3 2 1 113.448 1.727 0.013 0.034 0.600 C3 C2 #13 N3 2 3 10 1 113.448 1.727 0.001 0.001 0.298 C2 C3 #14 C4 3 2 2 2 114.329 3.032 0.001 0.001 0.112 C4 C3 #14 C2 2 2 3 2 114.329 3.032 0.000 -0.001 0.155 C2 C3 #14 H7 3 2 5 1 122.684 5.393 0.001 0.003 0.264 H7 C3 #14 C2 5 2 3 1 122.684 5.393 -0.003 -0.007 0.156 C4 C3 #14 H7 2 2 5 0 122.986 1.982 0.000 0.000 0.207 H7 C3 #14 C4 5 2 2 0 122.986 1.982 -0.003 -0.002 0.157 N1 C4 #15 C3 10 2 2 0 121.390 0.562 0.017 0.007 0.300 C3 C4 #15 N1 2 2 10 0 121.390 0.562 0.000 0.000 0.300 N1 C4 #15 H8 10 2 5 0 117.924 3.065 0.017 0.039 0.300 H8 C4 #15 N1 5 2 10 0 117.924 3.065 0.003 0.002 0.100 C3 C4 #15 H8 2 2 5 0 120.685 -0.319 0.000 0.000 0.207 H8 C4 #15 C3 5 2 2 0 120.685 -0.319 0.003 0.000 0.157 O2 C5 #16 N3 7 3 10 0 118.657 -8.495 0.010 -0.160 0.771 N3 C5 #16 O2 10 3 7 0 118.657 -8.495 0.013 -0.095 0.353 O2 C5 #16 N4 7 3 10 0 124.848 -2.304 0.010 -0.043 0.771 N4 C5 #16 O2 10 3 7 0 124.848 -2.304 0.000 -0.001 0.353 N3 C5 #16 N4 10 3 10 0 116.442 1.519 0.013 0.050 1.050 N4 C5 #16 N3 10 3 10 0 116.442 1.519 0.000 0.001 1.050 O3 C6 #17 N4 7 3 10 0 122.297 -4.855 0.004 -0.036 0.771 N4 C6 #17 O3 10 3 7 0 122.297 -4.855 -0.005 0.021 0.353 O3 C6 #17 N5 7 3 10 0 120.921 -6.231 0.004 -0.046 0.771 N5 C6 #17 O3 10 3 7 0 120.921 -6.231 -0.015 0.086 0.353 N4 C6 #17 N5 10 3 10 0 116.782 1.859 -0.005 -0.024 1.050 N5 C6 #17 N4 10 3 10 0 116.782 1.859 -0.015 -0.076 1.050 O5 C7 #18 N1 6 1 10 0 110.679 2.111 0.027 0.042 0.300 N1 C7 #18 O5 10 1 6 0 110.679 2.111 0.025 0.040 0.300 O5 C7 #18 C8 6 1 1 0 107.273 -0.860 0.027 -0.024 0.417 C8 C7 #18 O5 1 1 6 0 107.273 -0.860 0.018 -0.007 0.173 O5 C7 #18 H9 6 1 5 0 107.293 -1.284 0.027 -0.037 0.436 H9 C7 #18 O5 5 1 6 0 107.293 -1.284 0.003 0.000 0.013 N1 C7 #18 C8 10 1 1 0 113.054 3.094 0.025 0.066 0.338 C8 C7 #18 N1 1 1 10 0 113.054 3.094 0.018 0.027 0.187 N1 C7 #18 H9 10 1 5 0 108.314 0.668 0.025 0.011 0.261 H9 C7 #18 N1 5 1 10 0 108.314 0.668 0.003 0.000 0.043 C8 C7 #18 H9 1 1 5 0 110.080 -0.469 0.018 -0.005 0.227 H9 C7 #18 C8 5 1 1 0 110.080 -0.469 0.003 0.000 0.070 C7 C8 #19 C9 1 1 1 0 102.513 -7.095 0.018 -0.068 0.206 C9 C8 #19 C7 1 1 1 0 102.513 -7.095 0.002 -0.007 0.206 C7 C8 #19 H10 1 1 5 0 114.619 4.070 0.018 0.043 0.227 H10 C8 #19 C7 5 1 1 0 114.619 4.070 0.001 0.001 0.070 C7 C8 #19 H11 1 1 5 0 110.173 -0.376 0.018 -0.004 0.227 H11 C8 #19 C7 5 1 1 0 110.173 -0.376 0.005 0.000 0.070 C9 C8 #19 H10 1 1 5 0 112.865 2.316 0.002 0.003 0.227 H10 C8 #19 C9 5 1 1 0 112.865 2.316 0.001 0.001 0.070 C9 C8 #19 H11 1 1 5 0 109.835 -0.714 0.002 -0.001 0.227 H11 C8 #19 C9 5 1 1 0 109.835 -0.714 0.005 -0.001 0.070 H10 C8 #19 H11 5 1 5 0 106.816 -2.020 0.001 -0.001 0.115 H11 C8 #19 H10 5 1 5 0 106.816 -2.020 0.005 -0.003 0.115 O4 C9 #20 C8 6 1 1 0 111.315 3.182 -0.001 -0.003 0.417 C8 C9 #20 O4 1 1 6 0 111.315 3.182 0.002 0.003 0.173 O4 C9 #20 C10 6 1 1 0 113.021 4.888 -0.001 -0.004 0.417 C10 C9 #20 O4 1 1 6 0 113.021 4.888 0.015 0.031 0.173 O4 C9 #20 H12 6 1 5 0 109.306 0.729 -0.001 -0.001 0.436 H12 C9 #20 O4 5 1 6 0 109.306 0.729 0.003 0.000 0.013 C8 C9 #20 C10 1 1 1 0 100.819 -8.789 0.002 -0.009 0.206 C10 C9 #20 C8 1 1 1 0 100.819 -8.789 0.015 -0.067 0.206 C8 C9 #20 H12 1 1 5 0 109.329 -1.220 0.002 -0.001 0.227 H12 C9 #20 C8 5 1 1 0 109.329 -1.220 0.003 -0.001 0.070 C10 C9 #20 H12 1 1 5 0 112.792 2.243 0.015 0.019 0.227 H12 C9 #20 C10 5 1 1 0 112.792 2.243 0.003 0.001 0.070 O5 C10 #21 C9 6 1 1 0 105.552 -2.581 0.024 -0.064 0.417 C9 C10 #21 O5 1 1 6 0 105.552 -2.581 0.015 -0.017 0.173 O5 C10 #21 C11 6 1 1 0 110.788 2.655 0.024 0.066 0.417 C11 C10 #21 O5 1 1 6 0 110.788 2.655 0.020 0.023 0.173 O5 C10 #21 H13 6 1 5 0 107.146 -1.431 0.024 -0.037 0.436 H13 C10 #21 O5 5 1 6 0 107.146 -1.431 0.005 0.000 0.013 C9 C10 #21 C11 1 1 1 0 114.540 4.932 0.015 0.038 0.206 C11 C10 #21 C9 1 1 1 0 114.540 4.932 0.020 0.052 0.206 C9 C10 #21 H13 1 1 5 0 110.622 0.073 0.015 0.001 0.227 H13 C10 #21 C9 5 1 1 0 110.622 0.073 0.005 0.000 0.070 C11 C10 #21 H13 1 1 5 0 107.964 -2.585 0.020 -0.030 0.227 H13 C10 #21 C11 5 1 1 0 107.964 -2.585 0.005 -0.002 0.070 O6 C11 #22 C10 6 1 1 0 111.623 3.490 0.010 0.036 0.417 C10 C11 #22 O6 1 1 6 0 111.623 3.490 0.020 0.031 0.173 O6 C11 #22 H14 6 1 5 0 107.757 -0.820 0.010 -0.009 0.436 H14 C11 #22 O6 5 1 6 0 107.757 -0.820 0.001 0.000 0.013 O6 C11 #22 H15 6 1 5 0 107.684 -0.893 0.010 -0.010 0.436 H15 C11 #22 O6 5 1 6 0 107.684 -0.893 0.002 0.000 0.013 C10 C11 #22 H14 1 1 5 0 110.397 -0.152 0.020 -0.002 0.227 H14 C11 #22 C10 5 1 1 0 110.397 -0.152 0.001 0.000 0.070 C10 C11 #22 H15 1 1 5 0 110.057 -0.492 0.020 -0.006 0.227 H15 C11 #22 C10 5 1 1 0 110.057 -0.492 0.002 0.000 0.070 H14 C11 #22 H15 5 1 5 0 109.236 0.400 0.001 0.000 0.115 H15 C11 #22 H14 5 1 5 0 109.236 0.400 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4093 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 C7 #18 3 10 2 1 2.403 -0.003 -0.020 C1 N1 C7 C4 #15 3 10 1 2 -2.291 -0.002 -0.020 C4 N1 C7 C1 #12 2 10 1 3 2.417 -0.003 -0.020 C2 N3 C5 H3 #25 3 10 3 28 2.074 -0.003 -0.030 C2 N3 H3 C5 #16 3 10 28 3 -1.802 -0.002 -0.030 C5 N3 H3 C2 #13 3 10 28 3 1.691 -0.002 -0.030 C5 N4 C6 H4 #26 3 10 3 28 -25.910 -0.442 -0.030 C5 N4 H4 C6 #17 3 10 28 3 22.944 -0.346 -0.030 C6 N4 H4 C5 #16 3 10 28 3 -22.552 -0.334 -0.030 C6 N5 H5 H6 #28 3 10 28 28 31.373 -0.410 -0.019 C6 N5 H6 H5 #27 3 10 28 28 -31.933 -0.425 -0.019 H5 N5 H6 C6 #17 28 10 28 3 31.769 -0.420 -0.019 O1 C1 N1 N2 #8 7 3 10 9 -0.362 0.000 0.130 O1 C1 N2 N1 #7 7 3 9 10 0.359 0.000 0.130 N1 C1 N2 O1 #1 10 3 9 7 -0.352 0.000 0.130 N2 C2 N3 C3 #14 9 3 10 2 0.380 0.000 0.130 N2 C2 C3 N3 #9 9 3 2 10 -0.403 0.000 0.130 N3 C2 C3 N2 #8 10 3 2 9 0.356 0.000 0.130 C2 C3 C4 H7 #29 3 2 2 5 0.172 0.000 0.012 C2 C3 H7 C4 #15 3 2 5 2 -0.186 0.000 0.012 C4 C3 H7 C2 #13 2 2 5 3 0.187 0.000 0.012 N1 C4 C3 H8 #30 10 2 2 5 -0.304 0.000 0.020 N1 C4 H8 C3 #14 10 2 5 2 0.293 0.000 0.020 C3 C4 H8 N1 #7 2 2 5 10 -0.302 0.000 0.020 O2 C5 N3 N4 #10 7 3 10 10 -2.265 0.013 0.113 O2 C5 N4 N3 #9 7 3 10 10 2.422 0.015 0.113 N3 C5 N4 O2 #2 10 3 10 7 -2.220 0.012 0.113 O3 C6 N4 N5 #11 7 3 10 10 -0.087 0.000 0.113 O3 C6 N5 N4 #10 7 3 10 10 0.086 0.000 0.113 N4 C6 N5 O3 #3 10 3 10 7 -0.083 0.000 0.113 TOTAL OUT-OF-PLANE STRAIN ENERGY = -2.3496 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #12 N1 #7 C4 7 3 10 2 0 177.666 0.010 0.000 6.000 0.000 O1 C1 #12 N1 #7 C7 7 3 10 1 0 0.351 -0.466 -0.319 6.294 -0.147 O1 C1 #12 N2 #8 C2 7 3 9 3 1 -178.638 0.001 0.000 1.800 0.000 O2 C5 #16 N3 #9 C2 7 3 10 3 0 -176.745 -0.002 0.776 -0.585 -0.145 O2 C5 #16 N3 #9 H3 7 3 10 28 0 1.036 0.983 1.435 4.975 -0.454 O2 C5 #16 N4 #10 C6 7 3 10 3 0 16.864 0.592 0.776 -0.585 -0.145 O2 C5 #16 N4 #10 H4 7 3 10 28 0 168.014 0.187 1.435 4.975 -0.454 O3 C6 #17 N4 #10 C5 7 3 10 3 0 150.376 -0.163 0.776 -0.585 -0.145 O3 C6 #17 N4 #10 H4 7 3 10 28 0 -1.283 0.984 1.435 4.975 -0.454 O3 C6 #17 N5 #11 H5 7 3 10 28 0 -10.209 1.158 1.435 4.975 -0.454 O3 C6 #17 N5 #11 H6 7 3 10 28 0 -154.326 0.829 1.435 4.975 -0.454 O4 C9 #20 C8 #19 C7 6 1 1 1 0 157.340 0.383 -0.688 1.757 0.477 O4 C9 #20 C8 #19 H10 6 1 1 5 0 -78.833 0.704 -0.654 1.072 0.279 O4 C9 #20 C8 #19 H11 6 1 1 5 0 40.237 -0.061 -0.654 1.072 0.279 O4 C9 #20 C10 #21 O5 6 1 1 6 0 -157.716 0.508 0.408 1.397 0.961 O4 C9 #20 C10 #21 C11 6 1 1 1 0 80.140 1.423 -0.688 1.757 0.477 O4 C9 #20 C10 #21 H13 6 1 1 5 0 -42.141 -0.030 -0.654 1.072 0.279 O5 C7 #18 N1 #7 C1 6 1 10 3 0 -160.616 0.236 0.000 0.000 1.000 O5 C7 #18 N1 #7 C4 6 1 10 2 0 22.085 0.210 0.000 0.000 0.300 O5 C7 #18 C8 #19 C9 6 1 1 1 5 -24.117 0.035 0.000 0.000 0.054 O5 C7 #18 C8 #19 H10 6 1 1 5 0 -146.767 0.431 -0.654 1.072 0.279 O5 C7 #18 C8 #19 H11 6 1 1 5 0 92.744 0.918 -0.654 1.072 0.279 O5 C10 #21 C9 #20 C8 6 1 1 1 5 -38.815 0.015 0.000 0.000 0.054 O5 C10 #21 C9 #20 H12 6 1 1 5 0 77.661 0.682 -0.654 1.072 0.279 O5 C10 #21 C11 #22 O6 6 1 1 6 0 -69.620 1.562 0.408 1.397 0.961 O5 C10 #21 C11 #22 H14 6 1 1 5 0 170.552 0.041 -0.654 1.072 0.279 O5 C10 #21 C11 #22 H15 6 1 1 5 0 49.891 0.108 -0.654 1.072 0.279 O6 C11 #22 C10 #21 C9 6 1 1 1 0 49.628 0.487 -0.688 1.757 0.477 O6 C11 #22 C10 #21 H13 6 1 1 5 0 173.342 0.021 -0.654 1.072 0.279 N1 C1 #12 N2 #8 C2 10 3 9 3 1 0.955 0.000 0.000 1.800 0.000 N1 C4 #15 C3 #14 C2 10 2 2 3 0 -0.095 0.000 0.000 12.000 0.000 N1 C4 #15 C3 #14 H7 10 2 2 5 0 179.700 0.000 0.000 12.000 0.000 N1 C7 #18 O5 #5 C10 10 1 6 1 0 -123.916 0.198 0.000 0.000 0.200 N1 C7 #18 C8 #19 C9 10 1 1 1 0 98.175 0.212 0.000 0.000 0.300 N1 C7 #18 C8 #19 H10 10 1 1 5 0 -24.475 0.274 0.000 0.000 0.427 N1 C7 #18 C8 #19 H11 10 1 1 5 0 -144.964 0.269 0.000 0.000 0.427 N2 C1 #12 N1 #7 C4 9 3 10 2 2 -1.922 0.007 0.000 6.000 0.000 N2 C1 #12 N1 #7 C7 9 3 10 1 2 -179.236 0.001 0.000 6.000 0.000 N2 C2 #13 N3 #9 C5 9 3 10 3 0 0.312 0.000 0.000 6.000 0.000 N2 C2 #13 N3 #9 H3 9 3 10 28 0 -177.324 0.013 0.000 6.000 0.000 N2 C2 #13 C3 #14 C4 9 3 2 2 1 -0.901 0.777 0.296 1.514 0.481 N2 C2 #13 C3 #14 H7 9 3 2 5 1 179.303 0.000 -0.290 1.519 -0.470 N3 C2 #13 N2 #8 C1 10 3 9 3 0 179.975 0.000 0.000 16.000 0.000 N3 C2 #13 C3 #14 C4 10 3 2 2 1 179.538 0.000 0.095 1.583 0.380 N3 C2 #13 C3 #14 H7 10 3 2 5 1 -0.258 0.227 0.000 1.395 0.227 N3 C5 #16 N4 #10 C6 10 3 10 3 0 -165.842 0.359 0.000 6.000 0.000 N3 C5 #16 N4 #10 H4 10 3 10 28 0 -14.692 1.334 0.000 3.495 1.291 N4 C5 #16 N3 #9 C2 10 3 10 3 0 5.786 0.061 0.000 6.000 0.000 N4 C5 #16 N3 #9 H3 10 3 10 28 0 -176.434 0.025 0.000 3.495 1.291 N4 C6 #17 N5 #11 H5 10 3 10 28 0 169.694 0.204 0.000 3.495 1.291 N4 C6 #17 N5 #11 H6 10 3 10 28 0 25.578 1.445 0.000 3.495 1.291 N5 C6 #17 N4 #10 C5 10 3 10 3 0 -29.526 1.457 0.000 6.000 0.000 N5 C6 #17 N4 #10 H4 10 3 10 28 0 178.815 0.003 0.000 3.495 1.291 C1 N1 #7 C4 #15 C3 3 10 2 2 0 1.468 0.004 0.000 6.000 0.000 C1 N1 #7 C4 #15 H8 3 10 2 5 0 -178.876 0.002 0.000 6.000 0.000 C1 N1 #7 C7 #18 C8 3 10 1 1 0 79.015 0.274 -1.027 0.694 0.948 C1 N1 #7 C7 #18 H9 3 10 1 5 0 -43.255 -1.170 -2.099 1.363 0.021 C1 N2 #8 C2 #13 C3 3 9 3 2 0 0.444 0.001 0.000 16.000 0.000 C2 C3 #14 C4 #15 H8 3 2 2 5 0 -179.742 0.000 0.000 12.000 0.000 C3 C2 #13 N3 #9 C5 2 3 10 3 2 179.898 0.000 0.000 6.000 0.000 C3 C2 #13 N3 #9 H3 2 3 10 28 2 2.262 -0.156 -0.287 7.142 0.120 C3 C4 #15 N1 #7 C7 2 2 10 1 0 178.634 0.003 0.000 6.000 0.000 C4 N1 #7 C7 #18 C8 2 10 1 1 0 -98.284 0.213 0.000 0.000 0.300 C4 N1 #7 C7 #18 H9 2 10 1 5 0 139.447 0.229 0.000 0.000 0.300 C7 O5 #5 C10 #21 C9 1 6 1 1 5 24.496 -0.341 0.000 0.243 -0.596 C7 O5 #5 C10 #21 C11 1 6 1 1 0 149.023 0.548 -0.681 0.755 0.755 C7 O5 #5 C10 #21 H13 1 6 1 5 0 -93.438 0.922 0.571 0.319 0.570 C7 N1 #7 C4 #15 H8 1 10 2 5 0 -1.710 0.005 0.000 6.000 0.000 C7 C8 #19 C9 #20 C10 1 1 1 1 5 37.211 0.285 0.144 -0.547 1.126 C7 C8 #19 C9 #20 H12 1 1 1 5 0 -81.801 -0.175 0.639 -0.630 0.264 C8 C7 #18 O5 #5 C10 1 1 6 1 5 -0.157 -0.596 0.000 0.243 -0.596 C8 C9 #20 O4 #4 H1 1 1 6 21 0 162.620 0.070 0.000 0.270 0.237 C8 C9 #20 C10 #21 C11 1 1 1 1 0 -160.959 0.151 0.103 0.681 0.332 C8 C9 #20 C10 #21 H13 1 1 1 5 0 76.759 -0.157 0.639 -0.630 0.264 C9 C8 #19 C7 #18 H9 1 1 1 5 0 -140.548 0.013 0.639 -0.630 0.264 C9 C10 #21 C11 #22 H14 1 1 1 5 0 -70.200 -0.112 0.639 -0.630 0.264 C9 C10 #21 C11 #22 H15 1 1 1 5 0 169.139 0.004 0.639 -0.630 0.264 C10 O5 #5 C7 #18 H9 1 6 1 5 0 118.097 0.968 0.571 0.319 0.570 C10 C9 #20 O4 #4 H1 1 1 6 21 0 -84.753 0.354 0.000 0.270 0.237 C10 C9 #20 C8 #19 H10 1 1 1 5 0 161.038 0.011 0.639 -0.630 0.264 C10 C9 #20 C8 #19 H11 1 1 1 5 0 -79.891 -0.170 0.639 -0.630 0.264 C10 C11 #22 O6 #6 H2 1 1 6 21 0 171.989 0.016 0.000 0.270 0.237 C11 C10 #21 C9 #20 H12 1 1 1 5 0 -44.483 0.279 0.639 -0.630 0.264 H1 O4 #4 C9 #20 H12 21 6 1 5 0 41.747 0.471 0.596 -0.276 0.346 H2 O6 #6 C11 #22 H14 21 6 1 5 0 -66.638 0.194 0.596 -0.276 0.346 H2 O6 #6 C11 #22 H15 21 6 1 5 0 51.085 0.337 0.596 -0.276 0.346 H7 C3 #14 C4 #15 H8 5 2 2 5 0 0.053 0.000 0.000 12.000 0.000 H9 C7 #18 C8 #19 H10 5 1 1 5 0 96.802 -1.030 0.284 -1.386 0.314 H9 C7 #18 C8 #19 H11 5 1 1 5 0 -23.687 0.256 0.284 -1.386 0.314 H10 C8 #19 C9 #20 H12 5 1 1 5 0 42.026 -0.309 0.284 -1.386 0.314 H11 C8 #19 C9 #20 H12 5 1 1 5 0 161.097 -0.067 0.284 -1.386 0.314 H12 C9 #20 C10 #21 H13 5 1 1 5 0 -166.765 -0.033 0.284 -1.386 0.314 H13 C10 #21 C11 #22 H14 5 1 1 5 0 53.514 -0.661 0.284 -1.386 0.314 H13 C10 #21 C11 #22 H15 5 1 1 5 0 -67.146 -0.969 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 18.3195 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -220.591 30.252 69.643 -39.391 -262.069 11.226 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O2 #2 4.073 -0.045 0.010 -0.056 26.166 3.493 0.076 O5 #5 O1 #1 4.086 -0.047 0.011 -0.058 25.630 3.526 0.076 O5 #5 O4 #4 3.613 -0.075 0.063 -0.138 25.894 3.558 0.076 O6 #6 O4 #4 3.728 -0.071 0.042 -0.112 40.644 3.558 0.076 O6 #6 O5 #5 2.986 0.169 0.646 -0.477 31.237 3.558 0.076 N1 #7 O6 #6 4.257 -0.048 0.013 -0.061 24.592 3.742 0.071 N2 #8 O2 #2 4.150 -0.049 0.014 -0.062 29.788 3.655 0.072 N2 #8 O3 #3 4.209 -0.045 0.011 -0.057 29.375 3.655 0.072 N3 #9 N1 #7 4.040 -0.068 0.044 -0.113 18.661 3.890 0.072 N4 #10 N2 #8 2.687 2.561 4.006 -1.445 39.296 3.841 0.072 N5 #11 O2 #2 2.710 1.553 2.632 -1.079 54.865 3.717 0.070 N5 #11 N3 #9 4.212 -0.060 0.026 -0.086 30.541 3.890 0.072 C1 #12 O5 #5 3.651 -0.063 0.111 -0.174 -31.692 3.799 0.067 C1 #12 N3 #9 3.574 -0.028 0.234 -0.262 -28.317 3.938 0.070 C1 #12 N4 #10 3.981 -0.069 0.061 -0.130 -33.948 3.938 0.070 C2 #13 O1 #1 3.408 -0.020 0.236 -0.256 -20.347 3.776 0.066 C2 #13 O2 #2 3.574 -0.056 0.132 -0.188 -19.415 3.776 0.066 C2 #13 N1 #7 2.661 3.561 5.307 -1.746 -21.360 3.938 0.070 C2 #13 N4 #10 2.894 1.407 2.430 -1.023 -20.544 3.938 0.070 C3 #14 O1 #1 4.032 -0.059 0.042 -0.101 6.288 3.916 0.061 C3 #14 O5 #5 4.070 -0.060 0.041 -0.101 6.120 3.936 0.063 C3 #14 N4 #10 4.334 -0.059 0.029 -0.088 5.032 4.055 0.068 C3 #14 C1 #12 2.804 2.985 4.526 -1.540 -9.951 4.095 0.067 C4 #15 O1 #1 3.543 -0.021 0.212 -0.234 1.620 3.916 0.061 C4 #15 O5 #5 2.750 2.259 3.527 -1.268 2.042 3.936 0.063 C4 #15 O6 #6 3.646 -0.043 0.164 -0.207 2.505 3.936 0.063 C4 #15 N2 #8 2.775 2.685 4.124 -1.439 2.389 4.015 0.066 C4 #15 N3 #9 3.571 0.017 0.327 -0.311 1.382 4.055 0.068 C5 #16 O3 #3 3.504 -0.046 0.168 -0.214 -27.563 3.776 0.066 C5 #16 N2 #8 2.935 1.002 1.861 -0.859 -38.060 3.892 0.069 C5 #16 N5 #11 2.844 1.732 2.873 -1.142 -47.497 3.938 0.070 C5 #16 C1 #12 4.311 -0.056 0.024 -0.081 44.191 3.984 0.068 C5 #16 C3 #14 3.735 -0.032 0.212 -0.244 -6.157 4.095 0.067 C6 #17 O2 #2 2.895 0.757 1.492 -0.734 -33.260 3.776 0.066 C6 #17 N2 #8 3.866 -0.069 0.075 -0.144 -38.676 3.892 0.069 C6 #17 N3 #9 3.628 -0.043 0.195 -0.238 -22.893 3.938 0.070 C6 #17 C2 #13 4.225 -0.061 0.032 -0.092 26.560 3.984 0.068 C7 #18 O1 #1 2.703 1.677 2.777 -1.099 -29.914 3.747 0.067 C7 #18 O4 #4 3.626 -0.064 0.112 -0.176 -26.729 3.771 0.068 C7 #18 O6 #6 3.961 -0.062 0.036 -0.098 -32.661 3.771 0.068 C7 #18 N2 #8 3.698 -0.064 0.122 -0.185 -25.478 3.867 0.069 C7 #18 C2 #13 4.119 -0.064 0.041 -0.105 22.898 3.961 0.068 C7 #18 C3 #14 3.709 -0.030 0.216 -0.246 -5.212 4.075 0.067 C8 #19 O1 #1 3.184 0.104 0.488 -0.384 0.000 3.747 0.067 C8 #19 O6 #6 4.119 -0.055 0.022 -0.076 0.000 3.771 0.068 C8 #19 N2 #8 4.405 -0.046 0.013 -0.059 0.000 3.867 0.069 C8 #19 C1 #12 3.174 0.392 0.962 -0.571 0.000 3.961 0.068 C8 #19 C3 #14 4.548 -0.049 0.016 -0.065 0.000 4.075 0.067 C8 #19 C4 #15 3.405 0.165 0.592 -0.428 0.000 4.075 0.067 C9 #20 O6 #6 2.919 0.683 1.398 -0.715 -15.974 3.771 0.068 C9 #20 N1 #7 3.229 0.231 0.718 -0.487 -9.976 3.914 0.070 C9 #20 C1 #12 4.263 -0.058 0.026 -0.084 18.129 3.961 0.068 C9 #20 C4 #15 3.602 0.010 0.307 -0.297 -1.044 4.075 0.067 C10 #21 N1 #7 3.406 0.043 0.388 -0.345 -9.465 3.914 0.070 C10 #21 C4 #15 3.664 -0.016 0.251 -0.266 -1.027 4.075 0.067 C11 #22 O4 #4 3.220 0.092 0.472 -0.380 -14.503 3.771 0.068 C11 #22 N1 #7 4.391 -0.050 0.016 -0.066 -9.823 3.914 0.070 C11 #22 C4 #15 4.182 -0.065 0.048 -0.112 -0.901 4.075 0.067 C11 #22 C7 #18 3.630 -0.042 0.188 -0.231 10.993 3.938 0.068 C11 #22 C8 #19 3.740 -0.060 0.130 -0.190 0.000 3.938 0.068 H1 #23 C8 #19 3.229 -0.033 0.040 -0.073 0.000 3.276 0.033 H1 #23 C10 #21 2.809 0.039 0.219 -0.180 9.758 3.276 0.033 H1 #23 C11 #22 3.099 -0.028 0.067 -0.095 11.810 3.276 0.033 H2 #24 C10 #21 3.265 -0.033 0.034 -0.068 8.413 3.276 0.033 H3 #25 O2 #2 2.337 -0.017 0.033 -0.051 -22.009 2.443 0.019 H3 #25 C3 #14 2.496 0.649 1.115 -0.466 -4.909 3.403 0.031 H4 #26 O3 #3 2.418 -0.019 0.022 -0.041 -21.280 2.443 0.019 H4 #26 N2 #8 1.882 0.357 0.617 -0.259 -42.046 2.561 0.018 H4 #26 N3 #9 2.452 -0.014 0.037 -0.051 -18.050 2.602 0.017 H4 #26 C1 #12 3.068 -0.024 0.082 -0.105 33.139 3.299 0.033 H4 #26 C2 #13 2.479 0.498 0.915 -0.417 24.081 3.299 0.033 H5 #27 O3 #3 2.429 -0.019 0.020 -0.039 -21.188 2.443 0.019 H6 #28 O2 #2 1.956 0.111 0.273 -0.161 -34.914 2.443 0.019 H6 #28 N4 #10 2.499 -0.016 0.029 -0.045 -17.716 2.602 0.017 H6 #28 C5 #16 2.492 0.463 0.865 -0.403 33.347 3.299 0.033 H7 #29 N1 #7 3.362 -0.025 0.062 -0.087 -5.137 3.563 0.030 H7 #29 N2 #8 3.416 -0.031 0.041 -0.072 -7.124 3.489 0.031 H7 #29 N3 #9 2.627 0.577 1.005 -0.428 -6.839 3.563 0.030 H7 #29 C1 #12 3.883 -0.024 0.012 -0.035 10.651 3.633 0.027 H7 #29 H3 #25 2.296 0.075 0.225 -0.151 7.857 2.792 0.021 H8 #30 O5 #5 2.370 1.019 1.648 -0.629 -11.525 3.325 0.035 H8 #30 O6 #6 2.641 0.236 0.550 -0.314 -12.585 3.325 0.035 H8 #30 C1 #12 3.390 -0.021 0.066 -0.086 9.134 3.633 0.027 H8 #30 C2 #13 3.372 -0.019 0.070 -0.089 5.410 3.633 0.027 H8 #30 C7 #18 2.676 0.489 0.871 -0.382 7.950 3.599 0.028 H8 #30 C8 #19 3.521 -0.028 0.037 -0.065 0.000 3.599 0.028 H8 #30 C9 #20 3.286 -0.014 0.088 -0.102 4.181 3.599 0.028 H8 #30 C10 #21 3.089 0.032 0.184 -0.152 4.444 3.599 0.028 H8 #30 C11 #22 3.280 -0.013 0.089 -0.103 4.188 3.599 0.028 H8 #30 H7 #29 2.475 0.057 0.198 -0.141 2.220 2.970 0.022 H9 #31 O1 #1 2.452 0.589 1.065 -0.476 0.000 3.280 0.036 H9 #31 C1 #12 2.581 0.825 1.325 -0.500 0.000 3.633 0.027 H9 #31 C4 #15 3.276 0.022 0.149 -0.128 0.000 3.793 0.025 H9 #31 C9 #20 3.248 -0.009 0.101 -0.110 0.000 3.599 0.028 H9 #31 C10 #21 3.035 0.055 0.225 -0.170 0.000 3.599 0.028 H10 #32 O1 #1 2.886 0.010 0.176 -0.166 0.000 3.280 0.036 H10 #32 O4 #4 2.872 0.031 0.214 -0.183 0.000 3.325 0.035 H10 #32 O5 #5 3.317 -0.035 0.036 -0.072 0.000 3.325 0.035 H10 #32 N1 #7 2.625 0.583 1.012 -0.430 0.000 3.563 0.030 H10 #32 C1 #12 2.924 0.147 0.372 -0.225 0.000 3.633 0.027 H10 #32 C4 #15 3.540 -0.018 0.059 -0.077 0.000 3.793 0.025 H10 #32 C10 #21 3.323 -0.018 0.077 -0.095 0.000 3.599 0.028 H10 #32 H9 #31 2.803 -0.018 0.045 -0.063 0.000 2.970 0.022 H11 #33 O1 #1 3.531 -0.031 0.014 -0.045 0.000 3.280 0.036 H11 #33 O4 #4 2.545 0.417 0.816 -0.399 0.000 3.325 0.035 H11 #33 O5 #5 2.924 0.010 0.173 -0.163 0.000 3.325 0.035 H11 #33 N1 #7 3.358 -0.025 0.063 -0.088 0.000 3.563 0.030 H11 #33 C1 #12 3.851 -0.025 0.013 -0.037 0.000 3.633 0.027 H11 #33 C10 #21 2.732 0.372 0.707 -0.335 0.000 3.599 0.028 H11 #33 H9 #31 2.320 0.188 0.402 -0.214 0.000 2.970 0.022 H12 #34 O5 #5 2.792 0.077 0.297 -0.220 0.000 3.325 0.035 H12 #34 O6 #6 2.536 0.438 0.846 -0.408 0.000 3.325 0.035 H12 #34 N1 #7 3.142 0.006 0.141 -0.135 0.000 3.563 0.030 H12 #34 C4 #15 3.159 0.066 0.227 -0.161 0.000 3.793 0.025 H12 #34 C7 #18 2.776 0.297 0.599 -0.302 0.000 3.599 0.028 H12 #34 C11 #22 2.760 0.323 0.637 -0.314 0.000 3.599 0.028 H12 #34 H1 #23 2.186 0.178 0.385 -0.207 0.000 2.792 0.021 H12 #34 H8 #30 2.814 -0.019 0.043 -0.061 0.000 2.970 0.022 H12 #34 H10 #32 2.412 0.098 0.264 -0.167 0.000 2.970 0.022 H12 #34 H11 #33 3.033 -0.021 0.016 -0.038 0.000 2.970 0.022 H13 #35 O4 #4 2.615 0.278 0.613 -0.335 0.000 3.325 0.035 H13 #35 O6 #6 3.366 -0.035 0.030 -0.065 0.000 3.325 0.035 H13 #35 C7 #18 2.833 0.218 0.483 -0.265 0.000 3.599 0.028 H13 #35 C8 #19 2.714 0.407 0.756 -0.349 0.000 3.599 0.028 H13 #35 H11 #33 2.657 -0.003 0.086 -0.089 0.000 2.970 0.022 H13 #35 H12 #34 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022 H14 #36 O4 #4 3.062 -0.022 0.099 -0.121 0.000 3.325 0.035 H14 #36 O5 #5 3.385 -0.035 0.028 -0.063 0.000 3.325 0.035 H14 #36 C9 #20 2.911 0.138 0.360 -0.223 0.000 3.599 0.028 H14 #36 H1 #23 2.719 -0.021 0.030 -0.050 0.000 2.792 0.021 H14 #36 H2 #24 2.312 0.065 0.209 -0.144 0.000 2.792 0.021 H14 #36 H13 #35 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 H15 #37 O5 #5 2.631 0.252 0.574 -0.322 0.000 3.325 0.035 H15 #37 C9 #20 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H15 #37 H2 #24 2.211 0.149 0.341 -0.192 0.000 2.792 0.021 H15 #37 H13 #35 2.518 0.036 0.162 -0.126 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9-AMINOACRIDINIUM N-1--(4,6-DIMETHYL-2-PYRIMIDINYL)SULFANIL 981051415 New Structure Name/Conformational Index: GIFRAO RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N3 #1 NC=C C14 #2 CB C15 #3 CB C16 #4 CB C17 #5 CB C18 #6 CB C19 #7 CB S1 #8 SO2N O1 #9 O2S O2 #10 O2S N4 #11 NM C20 #12 CB N5 #13 NPYD C21 #14 CB C22 #15 CB C23 #16 CB N6 #17 NPYD C24 #18 CR C25 #19 CR H12 #20 HNCC H13 #21 HNCC H14 #22 HC H15 #23 HC H16 #24 HC H17 #25 HC H18 #26 HC H19 #27 HC H20 #28 HC H21 #29 HC H22 #30 HC H23 #31 HC H24 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N3 #1 40 C14 #2 37 C15 #3 37 C16 #4 37 C17 #5 37 C18 #6 37 C19 #7 37 S1 #8 18 O1 #9 32 O2 #10 32 N4 #11 62 C20 #12 37 N5 #13 38 C21 #14 37 C22 #15 37 C23 #16 37 N6 #17 38 C24 #18 1 C25 #19 1 H12 #20 28 H13 #21 28 H14 #22 5 H15 #23 5 H16 #24 5 H17 #25 5 H18 #26 5 H19 #27 5 H20 #28 5 H21 #29 5 H22 #30 5 H23 #31 5 H24 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N3 #1 0.000 C14 #2 0.000 C15 #3 0.000 C16 #4 0.000 C17 #5 0.000 C18 #6 0.000 C19 #7 0.000 S1 #8 0.000 O1 #9 0.000 O2 #10 0.000 N4 #11 -1.000 C20 #12 0.000 N5 #13 0.000 C21 #14 0.000 C22 #15 0.000 C23 #16 0.000 N6 #17 0.000 C24 #18 0.000 C25 #19 0.000 H12 #20 0.000 H13 #21 0.000 H14 #22 0.000 H15 #23 0.000 H16 #24 0.000 H17 #25 0.000 H18 #26 0.000 H19 #27 0.000 H20 #28 0.000 H21 #29 0.000 H22 #30 0.000 H23 #31 0.000 H24 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N3 #1 -0.900 C14 #2 0.100 C15 #3 -0.150 C16 #4 -0.150 C17 #5 -0.009 C18 #6 -0.150 C19 #7 -0.150 S1 #8 0.849 O1 #9 -0.650 O2 #10 -0.650 N4 #11 -0.288 C20 #12 0.368 N5 #13 -0.620 C21 #14 0.167 C22 #15 -0.150 C23 #16 0.167 N6 #17 -0.620 C24 #18 0.143 C25 #19 0.143 H12 #20 0.400 H13 #21 0.400 H14 #22 0.150 H15 #23 0.150 H16 #24 0.150 H17 #25 0.150 H18 #26 0.150 H19 #27 0.000 H20 #28 0.000 H21 #29 0.000 H22 #30 0.000 H23 #31 0.000 H24 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 14.02578 Bond Stretching 2.66287 Angle Bending 12.35974 Out-of-Plane Bending 0.80757 Stretch-Bend 0.11337 Bond Torsion Rotatable Bonds 3.18085 Ring Bonds 0.52719 Total Torsion 3.70804 Nonbonded vdW Repulsion 69.17138 vdW Attraction -35.94827 Net vdW 33.22311 Electrostatic -38.84891 RMS gradient = 3.60E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N3 #1 C14 #2 40 37 0 1.406 1.398 0.008 0.027 6.168 N3 #1 H12 #20 40 28 0 1.014 1.018 -0.004 0.006 6.576 N3 #1 H13 #21 40 28 0 1.014 1.018 -0.004 0.006 6.576 C14 #2 C15 #3 37 37 0 1.400 1.374 0.026 0.260 5.573 C14 #2 C19 #7 37 37 0 1.400 1.374 0.026 0.255 5.573 C15 #3 C16 #4 37 37 0 1.397 1.374 0.023 0.201 5.573 C15 #3 H14 #22 37 5 0 1.085 1.084 0.001 0.000 5.306 C16 #4 C17 #5 37 37 0 1.395 1.374 0.021 0.169 5.573 C16 #4 H15 #23 37 5 0 1.086 1.084 0.002 0.002 5.306 C17 #5 C18 #6 37 37 0 1.393 1.374 0.019 0.145 5.573 C17 #5 S1 #8 37 18 0 1.818 1.770 0.048 0.496 3.281 C18 #6 C19 #7 37 37 0 1.397 1.374 0.023 0.203 5.573 C18 #6 H16 #24 37 5 0 1.086 1.084 0.002 0.002 5.306 C19 #7 H17 #25 37 5 0 1.085 1.084 0.001 0.000 5.306 S1 #8 O1 #9 18 32 0 1.465 1.450 0.015 0.164 10.748 S1 #8 O2 #10 18 32 0 1.467 1.450 0.017 0.224 10.748 S1 #8 N4 #11 18 62 0 1.588 1.570 0.018 0.120 5.510 N4 #11 C20 #12 62 37 0 1.340 1.335 0.005 0.013 7.137 C20 #12 N5 #13 37 38 0 1.348 1.333 0.015 0.092 5.737 C20 #12 N6 #17 37 38 0 1.342 1.333 0.009 0.030 5.737 N5 #13 C21 #14 38 37 0 1.347 1.333 0.014 0.079 5.737 C21 #14 C22 #15 37 37 0 1.379 1.374 0.005 0.011 5.573 C21 #14 C24 #18 37 1 0 1.497 1.486 0.011 0.041 4.957 C22 #15 C23 #16 37 37 0 1.379 1.374 0.005 0.008 5.573 C22 #15 H18 #26 37 5 0 1.080 1.084 -0.004 0.006 5.306 C23 #16 N6 #17 37 38 0 1.345 1.333 0.012 0.059 5.737 C23 #16 C25 #19 37 1 0 1.496 1.486 0.010 0.038 4.957 C24 #18 H19 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C24 #18 H20 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C24 #18 H21 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C25 #19 H22 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C25 #19 H23 #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C25 #19 H24 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.6629 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C14 N3 #1 H12 37 40 28 0 112.275 110.288 1.987 0.056 0.662 C14 N3 #1 H13 37 40 28 0 112.230 110.288 1.942 0.054 0.662 H12 N3 #1 H13 28 40 28 0 112.555 109.160 3.395 0.138 0.560 N3 C14 #2 C15 40 37 37 0 120.124 121.633 -1.509 0.053 1.045 N3 C14 #2 C19 40 37 37 0 120.124 121.633 -1.509 0.053 1.045 C15 C14 #2 C19 37 37 37 0 119.014 119.977 -0.963 0.014 0.669 C14 C15 #3 C16 37 37 37 0 120.617 119.977 0.640 0.006 0.669 C14 C15 #3 H14 37 37 5 0 120.588 120.571 0.017 0.000 0.563 C16 C15 #3 H14 37 37 5 0 118.792 120.571 -1.779 0.040 0.563 C15 C16 #4 C17 37 37 37 0 119.346 119.977 -0.631 0.006 0.669 C15 C16 #4 H15 37 37 5 0 120.860 120.571 0.289 0.001 0.563 C17 C16 #4 H15 37 37 5 0 119.793 120.571 -0.778 0.008 0.563 C16 C17 #5 C18 37 37 37 0 120.812 119.977 0.835 0.010 0.669 C16 C17 #5 S1 37 37 18 0 118.819 113.991 4.828 0.508 1.029 C18 C17 #5 S1 37 37 18 0 120.357 113.991 6.366 0.873 1.029 C17 C18 #6 C19 37 37 37 0 119.354 119.977 -0.623 0.006 0.669 C17 C18 #6 H16 37 37 5 0 119.802 120.571 -0.769 0.007 0.563 C19 C18 #6 H16 37 37 5 0 120.825 120.571 0.254 0.001 0.563 C14 C19 #7 C18 37 37 37 0 120.642 119.977 0.665 0.006 0.669 C14 C19 #7 H17 37 37 5 0 120.664 120.571 0.093 0.000 0.563 C18 C19 #7 H17 37 37 5 0 118.692 120.571 -1.879 0.044 0.563 C17 S1 #8 O1 37 18 32 0 103.402 105.280 -1.878 0.117 1.497 C17 S1 #8 O2 37 18 32 0 100.595 105.280 -4.685 0.744 1.497 C17 S1 #8 N4 37 18 62 0 108.165 110.665 -2.500 0.164 1.178 O1 S1 #8 O2 32 18 32 0 112.768 120.924 -8.156 2.418 1.569 O1 S1 #8 N4 32 18 62 0 116.627 121.426 -4.799 0.692 1.326 O2 S1 #8 N4 32 18 62 0 113.324 121.426 -8.102 2.016 1.326 S1 N4 #11 C20 18 62 37 0 123.974 114.618 9.356 2.204 1.229 N4 C20 #12 N5 62 37 38 0 114.870 118.349 -3.479 0.312 1.148 N4 C20 #12 N6 62 37 38 0 121.611 118.349 3.262 0.262 1.148 N5 C20 #12 N6 38 37 38 0 123.509 128.938 -5.429 0.486 0.725 C20 N5 #13 C21 37 38 37 0 117.471 115.406 2.065 0.100 1.085 N5 C21 #14 C22 38 37 37 0 122.502 126.139 -3.637 0.177 0.596 N5 C21 #14 C24 38 37 1 0 117.098 118.432 -1.334 0.039 0.992 C22 C21 #14 C24 37 37 1 0 120.399 120.419 -0.020 0.000 0.803 C21 C22 #15 C23 37 37 37 0 116.281 119.977 -3.696 0.205 0.669 C21 C22 #15 H18 37 37 5 0 121.919 120.571 1.348 0.022 0.563 C23 C22 #15 H18 37 37 5 0 121.799 120.571 1.228 0.018 0.563 C22 C23 #16 N6 37 37 38 0 122.367 126.139 -3.772 0.191 0.596 C22 C23 #16 C25 37 37 1 0 120.650 120.419 0.231 0.001 0.803 N6 C23 #16 C25 38 37 1 0 116.983 118.432 -1.449 0.046 0.992 C20 N6 #17 C23 37 38 37 0 117.868 115.406 2.462 0.142 1.085 C21 C24 #18 H19 37 1 5 0 110.246 109.491 0.755 0.008 0.627 C21 C24 #18 H20 37 1 5 0 110.948 109.491 1.457 0.029 0.627 C21 C24 #18 H21 37 1 5 0 110.242 109.491 0.751 0.008 0.627 H19 C24 #18 H20 5 1 5 0 108.086 108.836 -0.750 0.006 0.516 H19 C24 #18 H21 5 1 5 0 109.169 108.836 0.333 0.001 0.516 H20 C24 #18 H21 5 1 5 0 108.084 108.836 -0.752 0.006 0.516 C23 C25 #19 H22 37 1 5 0 110.268 109.491 0.777 0.008 0.627 C23 C25 #19 H23 37 1 5 0 110.212 109.491 0.721 0.007 0.627 C23 C25 #19 H24 37 1 5 0 110.975 109.491 1.484 0.030 0.627 H22 C25 #19 H23 5 1 5 0 109.172 108.836 0.336 0.001 0.516 H22 C25 #19 H24 5 1 5 0 108.056 108.836 -0.780 0.007 0.516 H23 C25 #19 H24 5 1 5 0 108.091 108.836 -0.745 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 12.3597 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C14 N3 #1 H12 37 40 28 0 112.275 1.987 0.008 0.017 0.423 H12 N3 #1 C14 28 40 37 0 112.275 1.987 -0.004 -0.003 0.186 C14 N3 #1 H13 37 40 28 0 112.230 1.942 0.008 0.016 0.423 H13 N3 #1 C14 28 40 37 0 112.230 1.942 -0.004 -0.003 0.186 H12 N3 #1 H13 28 40 28 0 112.555 3.395 -0.004 -0.003 0.094 H13 N3 #1 H12 28 40 28 0 112.555 3.395 -0.004 -0.003 0.094 N3 C14 #2 C15 40 37 37 0 120.124 -1.509 0.008 -0.027 0.901 C15 C14 #2 N3 37 37 40 0 120.124 -1.509 0.026 -0.042 0.429 N3 C14 #2 C19 40 37 37 0 120.124 -1.509 0.008 -0.027 0.901 C19 C14 #2 N3 37 37 40 0 120.124 -1.509 0.026 -0.042 0.429 C15 C14 #2 C19 37 37 37 0 119.014 -0.963 0.026 0.026 -0.411 C19 C14 #2 C15 37 37 37 0 119.014 -0.963 0.026 0.026 -0.411 C14 C15 #3 C16 37 37 37 0 120.617 0.640 0.026 -0.017 -0.411 C16 C15 #3 C14 37 37 37 0 120.617 0.640 0.023 -0.015 -0.411 C14 C15 #3 H14 37 37 5 0 120.588 0.017 0.026 0.000 0.250 H14 C15 #3 C14 5 37 37 0 120.588 0.017 0.001 0.000 0.279 C16 C15 #3 H14 37 37 5 0 118.792 -1.779 0.023 -0.026 0.250 H14 C15 #3 C16 5 37 37 0 118.792 -1.779 0.001 -0.001 0.279 C15 C16 #4 C17 37 37 37 0 119.346 -0.631 0.023 0.015 -0.411 C17 C16 #4 C15 37 37 37 0 119.346 -0.631 0.021 0.014 -0.411 C15 C16 #4 H15 37 37 5 0 120.860 0.289 0.023 0.004 0.250 H15 C16 #4 C15 5 37 37 0 120.860 0.289 0.002 0.000 0.279 C17 C16 #4 H15 37 37 5 0 119.793 -0.778 0.021 -0.010 0.250 H15 C16 #4 C17 5 37 37 0 119.793 -0.778 0.002 -0.001 0.279 C16 C17 #5 C18 37 37 37 0 120.812 0.835 0.021 -0.018 -0.411 C18 C17 #5 C16 37 37 37 0 120.812 0.835 0.019 -0.017 -0.411 C16 C17 #5 S1 37 37 18 0 118.819 4.828 0.021 0.076 0.300 S1 C17 #5 C16 18 37 37 0 118.819 4.828 0.048 0.292 0.500 C18 C17 #5 S1 37 37 18 0 120.357 6.366 0.019 0.093 0.300 S1 C17 #5 C18 18 37 37 0 120.357 6.366 0.048 0.384 0.500 C17 C18 #6 C19 37 37 37 0 119.354 -0.623 0.019 0.012 -0.411 C19 C18 #6 C17 37 37 37 0 119.354 -0.623 0.023 0.015 -0.411 C17 C18 #6 H16 37 37 5 0 119.802 -0.769 0.019 -0.009 0.250 H16 C18 #6 C17 5 37 37 0 119.802 -0.769 0.002 -0.001 0.279 C19 C18 #6 H16 37 37 5 0 120.825 0.254 0.023 0.004 0.250 H16 C18 #6 C19 5 37 37 0 120.825 0.254 0.002 0.000 0.279 C14 C19 #7 C18 37 37 37 0 120.642 0.665 0.026 -0.018 -0.411 C18 C19 #7 C14 37 37 37 0 120.642 0.665 0.023 -0.016 -0.411 C14 C19 #7 H17 37 37 5 0 120.664 0.093 0.026 0.002 0.250 H17 C19 #7 C14 5 37 37 0 120.664 0.093 0.001 0.000 0.279 C18 C19 #7 H17 37 37 5 0 118.692 -1.879 0.023 -0.027 0.250 H17 C19 #7 C18 5 37 37 0 118.692 -1.879 0.001 -0.001 0.279 C17 S1 #8 O1 37 18 32 0 103.402 -1.878 0.048 -0.068 0.300 O1 S1 #8 C17 32 18 37 0 103.402 -1.878 0.015 -0.021 0.300 C17 S1 #8 O2 37 18 32 0 100.595 -4.685 0.048 -0.170 0.300 O2 S1 #8 C17 32 18 37 0 100.595 -4.685 0.017 -0.061 0.300 C17 S1 #8 N4 37 18 62 0 108.165 -2.500 0.048 -0.091 0.300 N4 S1 #8 C17 62 18 37 0 108.165 -2.500 0.018 -0.033 0.300 O1 S1 #8 O2 32 18 32 0 112.768 -8.156 0.015 -0.123 0.404 O2 S1 #8 O1 32 18 32 0 112.768 -8.156 0.017 -0.143 0.404 O1 S1 #8 N4 32 18 62 0 116.627 -4.799 0.015 -0.054 0.300 N4 S1 #8 O1 62 18 32 0 116.627 -4.799 0.018 -0.064 0.300 O2 S1 #8 N4 32 18 62 0 113.324 -8.102 0.017 -0.106 0.300 N4 S1 #8 O2 62 18 32 0 113.324 -8.102 0.018 -0.108 0.300 S1 N4 #11 C20 18 62 37 0 123.974 9.356 0.018 0.208 0.500 C20 N4 #11 S1 37 62 18 0 123.974 9.356 0.005 0.035 0.300 N4 C20 #12 N5 62 37 38 0 114.870 -3.479 0.005 -0.013 0.300 N5 C20 #12 N4 38 37 62 0 114.870 -3.479 0.015 -0.040 0.300 N4 C20 #12 N6 62 37 38 0 121.611 3.262 0.005 0.012 0.300 N6 C20 #12 N4 38 37 62 0 121.611 3.262 0.009 0.021 0.300 N5 C20 #12 N6 38 37 38 0 123.509 -5.429 0.015 0.107 -0.516 N6 C20 #12 N5 38 37 38 0 123.509 -5.429 0.009 0.061 -0.516 C20 N5 #13 C21 37 38 37 0 117.471 2.065 0.015 -0.027 -0.342 C21 N5 #13 C20 37 38 37 0 117.471 2.065 0.014 -0.025 -0.342 N5 C21 #14 C22 38 37 37 0 122.502 -3.637 0.014 0.060 -0.466 C22 C21 #14 N5 37 37 38 0 122.502 -3.637 0.005 0.021 -0.424 N5 C21 #14 C24 38 37 1 0 117.098 -1.334 0.014 -0.014 0.300 C24 C21 #14 N5 1 37 38 0 117.098 -1.334 0.011 -0.011 0.300 C22 C21 #14 C24 37 37 1 0 120.399 -0.020 0.005 0.000 0.311 C24 C21 #14 C22 1 37 37 0 120.399 -0.020 0.011 0.000 0.485 C21 C22 #15 C23 37 37 37 0 116.281 -3.696 0.005 0.021 -0.411 C23 C22 #15 C21 37 37 37 0 116.281 -3.696 0.005 0.018 -0.411 C21 C22 #15 H18 37 37 5 0 121.919 1.348 0.005 0.005 0.250 H18 C22 #15 C21 5 37 37 0 121.919 1.348 -0.004 -0.004 0.279 C23 C22 #15 H18 37 37 5 0 121.799 1.228 0.005 0.004 0.250 H18 C22 #15 C23 5 37 37 0 121.799 1.228 -0.004 -0.003 0.279 C22 C23 #16 N6 37 37 38 0 122.367 -3.772 0.005 0.019 -0.424 N6 C23 #16 C22 38 37 37 0 122.367 -3.772 0.012 0.053 -0.466 C22 C23 #16 C25 37 37 1 0 120.650 0.231 0.005 0.001 0.311 C25 C23 #16 C22 1 37 37 0 120.650 0.231 0.010 0.003 0.485 N6 C23 #16 C25 38 37 1 0 116.983 -1.449 0.012 -0.013 0.300 C25 C23 #16 N6 1 37 38 0 116.983 -1.449 0.010 -0.011 0.300 C20 N6 #17 C23 37 38 37 0 117.868 2.462 0.009 -0.018 -0.342 C23 N6 #17 C20 37 38 37 0 117.868 2.462 0.012 -0.025 -0.342 C21 C24 #18 H19 37 1 5 0 110.246 0.755 0.011 0.006 0.287 H19 C24 #18 C21 5 1 37 0 110.246 0.755 0.001 0.000 0.074 C21 C24 #18 H20 37 1 5 0 110.948 1.457 0.011 0.011 0.287 H20 C24 #18 C21 5 1 37 0 110.948 1.457 0.002 0.001 0.074 C21 C24 #18 H21 37 1 5 0 110.242 0.751 0.011 0.006 0.287 H21 C24 #18 C21 5 1 37 0 110.242 0.751 0.002 0.000 0.074 H19 C24 #18 H20 5 1 5 0 108.086 -0.750 0.001 0.000 0.115 H20 C24 #18 H19 5 1 5 0 108.086 -0.750 0.002 0.000 0.115 H19 C24 #18 H21 5 1 5 0 109.169 0.333 0.001 0.000 0.115 H21 C24 #18 H19 5 1 5 0 109.169 0.333 0.002 0.000 0.115 H20 C24 #18 H21 5 1 5 0 108.084 -0.752 0.002 0.000 0.115 H21 C24 #18 H20 5 1 5 0 108.084 -0.752 0.002 0.000 0.115 C23 C25 #19 H22 37 1 5 0 110.268 0.777 0.010 0.006 0.287 H22 C25 #19 C23 5 1 37 0 110.268 0.777 0.001 0.000 0.074 C23 C25 #19 H23 37 1 5 0 110.212 0.721 0.010 0.005 0.287 H23 C25 #19 C23 5 1 37 0 110.212 0.721 0.001 0.000 0.074 C23 C25 #19 H24 37 1 5 0 110.975 1.484 0.010 0.011 0.287 H24 C25 #19 C23 5 1 37 0 110.975 1.484 0.002 0.001 0.074 H22 C25 #19 H23 5 1 5 0 109.172 0.336 0.001 0.000 0.115 H23 C25 #19 H22 5 1 5 0 109.172 0.336 0.001 0.000 0.115 H22 C25 #19 H24 5 1 5 0 108.056 -0.780 0.001 0.000 0.115 H24 C25 #19 H22 5 1 5 0 108.056 -0.780 0.002 0.000 0.115 H23 C25 #19 H24 5 1 5 0 108.091 -0.745 0.001 0.000 0.115 H24 C25 #19 H23 5 1 5 0 108.091 -0.745 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1134 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C14 N3 H12 H13 #21 37 40 28 28 -46.868 0.193 0.004 C14 N3 H13 H12 #20 37 40 28 28 46.849 0.192 0.004 H12 N3 H13 C14 #2 28 40 28 37 -46.992 0.194 0.004 N3 C14 C15 C19 #7 40 37 37 37 -8.584 0.074 0.046 N3 C14 C19 C15 #3 40 37 37 37 8.584 0.074 0.046 C15 C14 C19 N3 #1 37 37 37 40 -8.490 0.073 0.046 C14 C15 C16 H14 #22 37 37 37 5 -0.542 0.000 0.015 C14 C15 H14 C16 #4 37 37 5 37 0.541 0.000 0.015 C16 C15 H14 C14 #2 37 37 5 37 -0.532 0.000 0.015 C15 C16 C17 H15 #23 37 37 37 5 0.371 0.000 0.015 C15 C16 H15 C17 #5 37 37 5 37 -0.376 0.000 0.015 C17 C16 H15 C15 #3 37 37 5 37 0.372 0.000 0.015 C16 C17 C18 S1 #8 37 37 37 18 -1.139 0.001 0.035 C16 C17 S1 C18 #6 37 37 18 37 1.117 0.001 0.035 C18 C17 S1 C16 #4 37 37 18 37 -1.134 0.001 0.035 C17 C18 C19 H16 #24 37 37 37 5 1.354 0.001 0.015 C17 C18 H16 C19 #7 37 37 5 37 -1.360 0.001 0.015 C19 C18 H16 C17 #5 37 37 5 37 1.374 0.001 0.015 C14 C19 C18 H17 #25 37 37 37 5 0.350 0.000 0.015 C14 C19 H17 C18 #6 37 37 5 37 -0.350 0.000 0.015 C18 C19 H17 C14 #2 37 37 5 37 0.343 0.000 0.015 N4 C20 N5 N6 #17 62 37 38 38 -0.911 0.001 0.035 N4 C20 N6 N5 #13 62 37 38 38 0.970 0.001 0.035 N5 C20 N6 N4 #11 38 37 38 62 -0.991 0.001 0.035 N5 C21 C22 C24 #18 38 37 37 1 0.089 0.000 0.035 N5 C21 C24 C22 #15 38 37 1 37 -0.085 0.000 0.035 C22 C21 C24 N5 #13 37 37 1 38 0.087 0.000 0.035 C21 C22 C23 H18 #26 37 37 37 5 0.000 0.000 0.015 C21 C22 H18 C23 #16 37 37 5 37 0.000 0.000 0.015 C23 C22 H18 C21 #14 37 37 5 37 0.000 0.000 0.015 C22 C23 N6 C25 #19 37 37 38 1 0.219 0.000 0.035 C22 C23 C25 N6 #17 37 37 1 38 -0.215 0.000 0.035 N6 C23 C25 C22 #15 38 37 1 37 0.207 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.8076 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N3 C14 #2 C15 #3 C16 40 37 37 37 0 175.447 0.044 0.000 7.000 0.000 N3 C14 #2 C15 #3 H14 40 37 37 5 0 -5.183 0.057 0.000 7.000 0.000 N3 C14 #2 C19 #7 C18 40 37 37 37 0 -175.513 0.043 0.000 7.000 0.000 N3 C14 #2 C19 #7 H17 40 37 37 5 0 4.894 0.051 0.000 7.000 0.000 C14 C15 #3 C16 #4 C17 37 37 37 37 0 -2.498 0.013 0.000 7.000 0.000 C14 C15 #3 C16 #4 H15 37 37 37 5 0 177.934 0.009 0.000 7.000 0.000 C14 C19 #7 C18 #6 C17 37 37 37 37 0 2.628 0.015 0.000 7.000 0.000 C14 C19 #7 C18 #6 H16 37 37 37 5 0 -178.949 0.002 0.000 7.000 0.000 C15 C14 #2 N3 #1 H12 37 37 40 28 0 30.969 2.952 0.715 2.628 3.355 C15 C14 #2 N3 #1 H13 37 37 40 28 0 158.934 1.284 0.715 2.628 3.355 C15 C14 #2 C19 #7 C18 37 37 37 37 0 -5.341 0.061 0.000 7.000 0.000 C15 C14 #2 C19 #7 H17 37 37 37 5 0 175.066 0.052 0.000 7.000 0.000 C15 C16 #4 C17 #5 C18 37 37 37 37 0 -0.290 0.000 0.000 7.000 0.000 C15 C16 #4 C17 #5 S1 37 37 37 18 0 178.409 0.005 0.000 7.000 0.000 C16 C15 #3 C14 #2 C19 37 37 37 37 0 5.274 0.059 0.000 7.000 0.000 C16 C17 #5 C18 #6 C19 37 37 37 37 0 0.227 0.000 0.000 7.000 0.000 C16 C17 #5 C18 #6 H16 37 37 37 5 0 -178.213 0.007 0.000 7.000 0.000 C16 C17 #5 S1 #8 O1 37 37 18 32 0 -162.621 -0.208 -0.173 -0.965 -0.610 C16 C17 #5 S1 #8 O2 37 37 18 32 0 -45.922 -0.724 -0.173 -0.965 -0.610 C16 C17 #5 S1 #8 N4 37 37 18 62 0 73.111 -1.133 0.000 -1.200 -0.300 C17 C16 #4 C15 #3 H14 37 37 37 5 0 178.120 0.008 0.000 7.000 0.000 C17 C18 #6 C19 #7 H17 37 37 37 5 0 -177.771 0.011 0.000 7.000 0.000 C17 S1 #8 N4 #11 C20 37 18 62 37 0 58.727 0.001 0.000 0.000 0.500 C18 C17 #5 C16 #4 H15 37 37 37 5 0 179.282 0.001 0.000 7.000 0.000 C18 C17 #5 S1 #8 O1 37 37 18 32 0 16.085 -0.752 -0.173 -0.965 -0.610 C18 C17 #5 S1 #8 O2 37 37 18 32 0 132.783 -1.092 -0.173 -0.965 -0.610 C18 C17 #5 S1 #8 N4 37 37 18 62 0 -108.184 -1.355 0.000 -1.200 -0.300 C19 C14 #2 N3 #1 H12 37 37 40 28 0 -158.968 1.281 0.715 2.628 3.355 C19 C14 #2 N3 #1 H13 37 37 40 28 0 -31.003 2.951 0.715 2.628 3.355 C19 C14 #2 C15 #3 H14 37 37 37 5 0 -175.355 0.046 0.000 7.000 0.000 C19 C18 #6 C17 #5 S1 37 37 37 18 0 -178.453 0.005 0.000 7.000 0.000 S1 C17 #5 C16 #4 H15 18 37 37 5 0 -2.018 0.009 0.000 7.000 0.000 S1 C17 #5 C18 #6 H16 18 37 37 5 0 3.107 0.021 0.000 7.000 0.000 S1 N4 #11 C20 #12 N5 18 62 37 38 0 -178.599 0.002 0.000 3.600 0.000 S1 N4 #11 C20 #12 N6 18 62 37 38 0 0.332 0.000 0.000 3.600 0.000 O1 S1 #8 N4 #11 C20 32 18 62 37 0 -57.209 0.003 0.000 0.000 0.500 O2 S1 #8 N4 #11 C20 32 18 62 37 0 169.350 0.038 0.000 0.000 0.500 N4 C20 #12 N5 #13 C21 62 37 38 37 0 179.303 0.001 0.000 7.000 0.000 N4 C20 #12 N6 #17 C23 62 37 38 37 0 -179.134 0.002 0.000 7.000 0.000 C20 N5 #13 C21 #14 C22 37 38 37 37 0 -0.287 0.000 0.000 7.000 0.000 C20 N5 #13 C21 #14 C24 37 38 37 1 0 179.813 0.000 0.000 7.000 0.000 C20 N6 #17 C23 #16 C22 37 38 37 37 0 0.085 0.000 0.000 7.000 0.000 C20 N6 #17 C23 #16 C25 37 38 37 1 0 179.839 0.000 0.000 7.000 0.000 N5 C20 #12 N6 #17 C23 38 37 38 37 0 -0.297 0.000 0.000 7.000 0.000 N5 C21 #14 C22 #15 C23 38 37 37 37 0 0.095 0.000 0.000 7.000 0.000 N5 C21 #14 C22 #15 H18 38 37 37 5 0 -179.864 0.000 0.000 7.000 0.000 N5 C21 #14 C24 #18 H19 38 37 1 5 0 -119.928 0.200 0.000 0.000 0.200 N5 C21 #14 C24 #18 H20 38 37 1 5 0 -0.224 0.200 0.000 0.000 0.200 N5 C21 #14 C24 #18 H21 38 37 1 5 0 119.473 0.200 0.000 0.000 0.200 C21 N5 #13 C20 #12 N6 37 38 37 38 0 0.395 0.000 0.000 7.000 0.000 C21 C22 #15 C23 #16 N6 37 37 37 38 0 0.010 0.000 0.000 7.000 0.000 C21 C22 #15 C23 #16 C25 37 37 37 1 0 -179.735 0.000 0.000 7.000 0.000 C22 C21 #14 C24 #18 H19 37 37 1 5 0 60.170 -0.316 0.000 -0.420 0.391 C22 C21 #14 C24 #18 H20 37 37 1 5 0 179.874 0.000 0.000 -0.420 0.391 C22 C21 #14 C24 #18 H21 37 37 1 5 0 -60.428 -0.318 0.000 -0.420 0.391 C22 C23 #16 C25 #19 H22 37 37 1 5 0 -59.335 -0.311 0.000 -0.420 0.391 C22 C23 #16 C25 #19 H23 37 37 1 5 0 61.262 -0.322 0.000 -0.420 0.391 C22 C23 #16 C25 #19 H24 37 37 1 5 0 -179.033 0.000 0.000 -0.420 0.391 C23 C22 #15 C21 #14 C24 37 37 37 1 0 179.992 0.000 0.000 7.000 0.000 N6 C23 #16 C22 #15 H18 38 37 37 5 0 179.970 0.000 0.000 7.000 0.000 N6 C23 #16 C25 #19 H22 38 37 1 5 0 120.906 0.200 0.000 0.000 0.200 N6 C23 #16 C25 #19 H23 38 37 1 5 0 -118.496 0.200 0.000 0.000 0.200 N6 C23 #16 C25 #19 H24 38 37 1 5 0 1.208 0.200 0.000 0.000 0.200 C24 C21 #14 C22 #15 H18 1 37 37 5 0 0.032 0.000 0.000 7.000 0.000 C25 C23 #16 C22 #15 H18 1 37 37 5 0 0.224 0.000 0.000 7.000 0.000 H14 C15 #3 C16 #4 H15 5 37 37 5 0 -1.448 0.004 0.000 7.000 0.000 H16 C18 #6 C19 #7 H17 5 37 37 5 0 0.652 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.7080 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -2.445 33.223 69.171 -35.948 -38.849 3.181 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C16 #4 N3 #1 3.711 -0.036 0.206 -0.242 8.939 4.055 0.068 C17 #5 N3 #1 4.196 -0.065 0.044 -0.108 0.633 4.055 0.068 C17 #5 C14 #2 2.794 3.969 5.823 -1.855 -0.079 4.193 0.068 C18 #6 N3 #1 3.712 -0.036 0.206 -0.242 8.938 4.055 0.068 C18 #6 C15 #3 2.793 3.980 5.837 -1.858 1.971 4.193 0.068 C19 #7 C16 #4 2.793 3.987 5.847 -1.860 1.971 4.193 0.068 S1 #8 C14 #2 4.611 -0.094 0.029 -0.123 6.049 4.100 0.133 S1 #8 C15 #3 4.079 -0.133 0.143 -0.276 -7.683 4.100 0.133 S1 #8 C19 #7 4.092 -0.133 0.137 -0.270 -7.658 4.100 0.133 O1 #9 C16 #4 3.854 -0.063 0.089 -0.152 6.219 3.955 0.064 O1 #9 C18 #6 2.894 1.371 2.343 -0.971 8.249 3.955 0.064 O1 #9 C19 #7 4.278 -0.054 0.023 -0.077 7.481 3.955 0.064 O2 #10 C15 #3 4.282 -0.053 0.023 -0.076 7.474 3.955 0.064 O2 #10 C16 #4 2.956 1.047 1.894 -0.847 8.077 3.955 0.064 O2 #10 C18 #6 3.698 -0.049 0.150 -0.199 6.478 3.955 0.064 N4 #11 C15 #3 4.692 -0.050 0.015 -0.065 3.026 4.174 0.070 N4 #11 C16 #4 3.408 0.286 0.807 -0.522 3.113 4.174 0.070 N4 #11 C18 #6 3.736 -0.010 0.277 -0.288 2.843 4.174 0.070 C20 #12 C16 #4 3.976 -0.059 0.133 -0.192 -4.553 4.193 0.068 C20 #12 C17 #5 3.264 0.625 1.313 -0.688 -0.249 4.193 0.068 C20 #12 C18 #6 3.878 -0.045 0.181 -0.226 -4.666 4.193 0.068 C20 #12 O1 #9 3.214 0.288 0.783 -0.495 -18.250 3.955 0.064 C20 #12 O2 #10 3.809 -0.061 0.104 -0.165 -15.439 3.955 0.064 N5 #13 C17 #5 4.474 -0.047 0.015 -0.062 0.410 3.995 0.065 N5 #13 S1 #8 3.776 -0.133 0.190 -0.322 -34.270 3.876 0.136 C21 #14 S1 #8 4.889 -0.071 0.013 -0.084 9.506 4.100 0.133 C21 #14 N4 #11 3.497 0.162 0.603 -0.441 -3.368 4.174 0.070 C22 #15 N4 #11 4.049 -0.068 0.103 -0.170 3.501 4.174 0.070 C22 #15 C20 #12 2.710 5.285 7.534 -2.249 -4.981 4.193 0.068 C23 #16 C17 #5 4.296 -0.066 0.050 -0.116 -0.115 4.193 0.068 C23 #16 C18 #6 4.169 -0.068 0.073 -0.141 -1.966 4.193 0.068 C23 #16 S1 #8 4.281 -0.125 0.077 -0.201 10.841 4.100 0.133 C23 #16 O1 #9 4.370 -0.049 0.018 -0.067 -8.131 3.955 0.064 C23 #16 N4 #11 3.546 0.111 0.514 -0.403 -3.322 4.174 0.070 C23 #16 N5 #13 2.715 3.146 4.724 -1.577 -9.297 3.995 0.065 N6 #17 C16 #4 4.072 -0.064 0.051 -0.115 7.493 3.995 0.065 N6 #17 C17 #5 3.127 0.555 1.195 -0.640 0.583 3.995 0.065 N6 #17 C18 #6 3.231 0.320 0.839 -0.519 9.412 3.995 0.065 N6 #17 C19 #7 4.238 -0.058 0.030 -0.089 7.202 3.995 0.065 N6 #17 S1 #8 2.936 1.858 3.502 -1.644 -43.914 3.876 0.136 N6 #17 O1 #9 3.127 0.116 0.541 -0.425 42.119 3.680 0.074 N6 #17 C21 #14 2.711 3.195 4.788 -1.593 -9.311 3.995 0.065 C24 #18 N4 #11 4.691 -0.043 0.010 -0.053 -2.896 4.053 0.069 C24 #18 C20 #12 3.663 -0.015 0.251 -0.266 3.542 4.075 0.067 C24 #18 C23 #16 3.733 -0.036 0.200 -0.236 1.573 4.075 0.067 C24 #18 N6 #17 4.208 -0.055 0.021 -0.076 -6.939 3.843 0.069 C25 #19 C18 #6 4.264 -0.062 0.037 -0.099 -1.657 4.075 0.067 C25 #19 C20 #12 3.657 -0.013 0.256 -0.269 3.547 4.075 0.067 C25 #19 N5 #13 4.211 -0.055 0.021 -0.076 -6.934 3.843 0.069 C25 #19 C21 #14 3.734 -0.036 0.199 -0.235 1.572 4.075 0.067 H12 #20 C15 #3 2.572 0.441 0.826 -0.384 -5.700 3.403 0.031 H12 #20 C19 #7 3.269 -0.029 0.052 -0.081 -4.503 3.403 0.031 H13 #21 C15 #3 3.268 -0.029 0.052 -0.082 -4.503 3.403 0.031 H13 #21 C19 #7 2.571 0.443 0.828 -0.385 -5.702 3.403 0.031 H14 #22 N3 #1 2.674 0.458 0.839 -0.381 -12.341 3.563 0.030 H14 #22 C17 #5 3.387 -0.002 0.101 -0.103 -0.098 3.793 0.025 H14 #22 C18 #6 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H14 #22 C19 #7 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H14 #22 H12 #20 2.418 0.017 0.124 -0.108 8.073 2.792 0.021 H15 #23 C14 #2 3.417 -0.007 0.090 -0.097 1.077 3.793 0.025 H15 #23 C18 #6 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H15 #23 C19 #7 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H15 #23 S1 #8 2.886 0.381 0.873 -0.492 10.806 3.643 0.054 H15 #23 O2 #10 2.697 0.201 0.492 -0.291 -11.785 3.368 0.034 H15 #23 N4 #11 3.282 0.014 0.140 -0.126 -4.306 3.763 0.026 H15 #23 C20 #12 4.056 -0.021 0.010 -0.032 4.464 3.793 0.025 H15 #23 H14 #22 2.477 0.056 0.196 -0.140 2.218 2.970 0.022 H16 #24 C14 #2 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025 H16 #24 C15 #3 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H16 #24 C16 #4 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H16 #24 S1 #8 2.921 0.311 0.766 -0.455 10.678 3.643 0.054 H16 #24 O1 #9 2.489 0.650 1.138 -0.488 -12.754 3.368 0.034 H16 #24 N4 #11 3.858 -0.025 0.019 -0.044 -3.672 3.763 0.026 H16 #24 C20 #12 3.875 -0.024 0.019 -0.043 4.670 3.793 0.025 H16 #24 C23 #16 3.906 -0.024 0.017 -0.041 2.097 3.793 0.025 H16 #24 N6 #17 3.029 0.011 0.160 -0.149 -10.029 3.450 0.032 H16 #24 C25 #19 3.833 -0.025 0.012 -0.037 1.841 3.599 0.028 H17 #25 N3 #1 2.675 0.456 0.836 -0.380 -12.337 3.563 0.030 H17 #25 C15 #3 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H17 #25 C16 #4 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H17 #25 C17 #5 3.385 -0.002 0.101 -0.103 -0.098 3.793 0.025 H17 #25 H13 #21 2.419 0.016 0.124 -0.107 8.069 2.792 0.021 H17 #25 H16 #24 2.475 0.057 0.198 -0.141 2.220 2.970 0.022 H18 #26 C20 #12 3.790 -0.025 0.025 -0.049 4.773 3.793 0.025 H18 #26 N5 #13 3.371 -0.031 0.043 -0.074 -6.770 3.450 0.032 H18 #26 N6 #17 3.367 -0.031 0.043 -0.075 -6.778 3.450 0.032 H18 #26 C24 #18 2.734 0.369 0.702 -0.333 1.926 3.599 0.028 H18 #26 C25 #19 2.736 0.365 0.697 -0.332 1.924 3.599 0.028 H19 #27 N5 #13 3.149 -0.016 0.100 -0.116 0.000 3.450 0.032 H19 #27 C22 #15 2.807 0.455 0.800 -0.345 0.000 3.793 0.025 H19 #27 H18 #26 2.786 -0.017 0.048 -0.065 0.000 2.970 0.022 H20 #28 C20 #12 3.854 -0.024 0.020 -0.044 0.000 3.793 0.025 H20 #28 N5 #13 2.508 0.734 1.237 -0.502 0.000 3.450 0.032 H20 #28 C22 #15 3.403 -0.005 0.095 -0.100 0.000 3.793 0.025 H21 #29 N5 #13 3.146 -0.015 0.101 -0.116 0.000 3.450 0.032 H21 #29 C22 #15 2.808 0.452 0.795 -0.344 0.000 3.793 0.025 H21 #29 H18 #26 2.789 -0.017 0.048 -0.065 0.000 2.970 0.022 H22 #30 C22 #15 2.805 0.459 0.806 -0.347 0.000 3.793 0.025 H22 #30 N6 #17 3.152 -0.016 0.099 -0.115 0.000 3.450 0.032 H22 #30 H18 #26 2.778 -0.017 0.050 -0.067 0.000 2.970 0.022 H23 #31 C22 #15 2.817 0.435 0.773 -0.337 0.000 3.793 0.025 H23 #31 N6 #17 3.137 -0.014 0.105 -0.119 0.000 3.450 0.032 H23 #31 H18 #26 2.803 -0.018 0.045 -0.063 0.000 2.970 0.022 H24 #32 C18 #6 3.504 -0.016 0.066 -0.082 0.000 3.793 0.025 H24 #32 C19 #7 3.996 -0.022 0.013 -0.035 0.000 3.793 0.025 H24 #32 C20 #12 3.845 -0.024 0.021 -0.045 0.000 3.793 0.025 H24 #32 C22 #15 3.404 -0.005 0.094 -0.099 0.000 3.793 0.025 H24 #32 N6 #17 2.505 0.745 1.252 -0.506 0.000 3.450 0.032 H24 #32 H16 #24 2.940 -0.022 0.025 -0.046 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: PYRIDO(2,3-H)PYRROLO(1,2-A)QUINOXALINE 7,7,8,8-TETRACYANO-P 981051415 New Structure Name/Conformational Index: GIGCEE RING 1 HAS 4 SUBRINGS PI PAIR ON SP2-N 12 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 12 SUBRING 2 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 4 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC SUBRING 4 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C5A C2 #2 C5B C3 #3 C5B C4 #4 C=N N1 #5 N=C C5 #6 CB C6 #7 CB N2 #8 NPYD C7 #9 CB C8 #10 CB C9 #11 CB N3 #12 NPYL C10 #13 C5A C11 #14 CB C12 #15 CB C13 #16 CB C14 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 63 C2 #2 64 C3 #3 64 C4 #4 3 N1 #5 9 C5 #6 37 C6 #7 37 N2 #8 38 C7 #9 37 C8 #10 37 C9 #11 37 N3 #12 39 C10 #13 63 C11 #14 37 C12 #15 37 C13 #16 37 C14 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N1 #5 0.000 C5 #6 0.000 C6 #7 0.000 N2 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N3 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 C13 #16 0.000 C14 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.302 C2 #2 -0.150 C3 #3 -0.150 C4 #4 0.475 N1 #5 -0.629 C5 #6 -0.150 C6 #7 -0.150 N2 #8 -0.620 C7 #9 0.160 C8 #10 -0.150 C9 #11 -0.150 N3 #12 0.326 C10 #13 -0.237 C11 #14 0.179 C12 #15 0.310 C13 #16 0.000 C14 #17 -0.023 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.060 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 H8 #25 0.150 H9 #26 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 40.83252 Bond Stretching 4.96408 Angle Bending 9.17965 Out-of-Plane Bending 0.11288 Stretch-Bend 0.50902 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 3.91425 Total Torsion 3.91425 Nonbonded vdW Repulsion 71.77935 vdW Attraction -33.45863 Net vdW 38.32072 Electrostatic -16.16808 RMS gradient = 3.69E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 63 64 0 1.380 1.377 0.003 0.004 7.118 C1 #1 N3 #12 63 39 0 1.379 1.364 0.015 0.096 6.301 C1 #1 H1 #18 63 5 0 1.078 1.080 -0.002 0.002 5.531 C2 #2 C3 #3 64 64 0 1.410 1.418 -0.008 0.018 4.313 C2 #2 H2 #19 64 5 0 1.083 1.080 0.003 0.003 5.506 C3 #3 C10 #13 64 63 0 1.378 1.377 0.001 0.000 7.118 C3 #3 H3 #20 64 5 0 1.083 1.080 0.003 0.003 5.506 C4 #4 N1 #5 3 9 0 1.295 1.290 0.005 0.018 10.077 C4 #4 C10 #13 3 63 1 1.430 1.423 0.007 0.017 5.468 C4 #4 H4 #21 3 5 0 1.102 1.101 0.001 0.001 4.650 N1 #5 C11 #14 9 37 1 1.413 1.393 0.020 0.160 5.529 C5 #6 C6 #7 37 37 0 1.392 1.374 0.018 0.120 5.573 C5 #6 C11 #14 37 37 0 1.389 1.374 0.015 0.091 5.573 C5 #6 H5 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #7 C12 #15 37 37 0 1.383 1.374 0.009 0.030 5.573 C6 #7 H6 #23 37 5 0 1.088 1.084 0.004 0.006 5.306 N2 #8 C7 #9 38 37 0 1.346 1.333 0.013 0.065 5.737 N2 #8 C12 #15 38 37 0 1.343 1.333 0.010 0.043 5.737 C7 #9 C8 #10 37 37 0 1.374 1.374 0.000 0.000 5.573 C7 #9 H7 #24 37 5 0 1.086 1.084 0.002 0.001 5.306 C8 #10 C9 #11 37 37 0 1.392 1.374 0.018 0.128 5.573 C8 #10 H8 #25 37 5 0 1.084 1.084 0.000 0.000 5.306 C9 #11 C13 #16 37 37 0 1.418 1.374 0.044 0.718 5.573 C9 #11 H9 #26 37 5 0 1.083 1.084 -0.001 0.000 5.306 N3 #12 C10 #13 39 63 0 1.381 1.364 0.017 0.132 6.301 N3 #12 C14 #17 39 37 0 1.413 1.375 0.038 0.568 5.978 C11 #14 C14 #17 37 37 0 1.417 1.374 0.043 0.694 5.573 C12 #15 C13 #16 37 37 0 1.418 1.374 0.044 0.701 5.573 C13 #16 C14 #17 37 37 0 1.435 1.374 0.061 1.340 5.573 TOTAL BOND STRAIN ENERGY = 4.9641 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N3 64 63 39 0 109.043 107.255 1.788 0.056 0.813 C2 C1 #1 H1 64 63 5 0 128.649 131.721 -3.072 0.122 0.577 N3 C1 #1 H1 39 63 5 0 122.273 121.127 1.146 0.018 0.617 C1 C2 #2 C3 63 64 64 0 107.207 108.239 -1.032 0.020 0.866 C1 C2 #2 H2 63 64 5 0 125.650 126.170 -0.520 0.003 0.501 C3 C2 #2 H2 64 64 5 0 127.010 127.405 -0.395 0.002 0.546 C2 C3 #3 C10 64 64 63 0 106.764 108.239 -1.475 0.042 0.866 C2 C3 #3 H3 64 64 5 0 126.865 127.405 -0.540 0.004 0.546 C10 C3 #3 H3 63 64 5 0 126.228 126.170 0.058 0.000 0.501 N1 C4 #4 C10 9 3 63 1 121.454 120.054 1.400 0.043 1.004 N1 C4 #4 H4 9 3 5 0 119.378 119.491 -0.113 0.000 0.623 C10 C4 #4 H4 63 3 5 1 119.145 118.000 1.145 0.016 0.559 C4 N1 #5 C11 3 9 37 1 118.669 111.663 7.006 1.213 1.185 C6 C5 #6 C11 37 37 37 0 120.293 119.977 0.316 0.001 0.669 C6 C5 #6 H5 37 37 5 0 119.907 120.571 -0.664 0.005 0.563 C11 C5 #6 H5 37 37 5 0 119.800 120.571 -0.771 0.007 0.563 C5 C6 #7 C12 37 37 37 0 121.806 119.977 1.829 0.048 0.669 C5 C6 #7 H6 37 37 5 0 119.141 120.571 -1.430 0.025 0.563 C12 C6 #7 H6 37 37 5 0 119.005 120.571 -1.566 0.031 0.563 C7 N2 #8 C12 37 38 37 0 118.604 115.406 3.198 0.238 1.085 N2 C7 #9 C8 38 37 37 0 123.245 126.139 -2.894 0.112 0.596 N2 C7 #9 H7 38 37 5 0 115.378 115.588 -0.210 0.001 0.693 C8 C7 #9 H7 37 37 5 0 121.365 120.571 0.794 0.008 0.563 C7 C8 #10 C9 37 37 37 0 117.796 119.977 -2.181 0.071 0.669 C7 C8 #10 H8 37 37 5 0 120.943 120.571 0.372 0.002 0.563 C9 C8 #10 H8 37 37 5 0 121.254 120.571 0.683 0.006 0.563 C8 C9 #11 C13 37 37 37 0 121.720 119.977 1.743 0.044 0.669 C8 C9 #11 H9 37 37 5 0 116.573 120.571 -3.998 0.203 0.563 C13 C9 #11 H9 37 37 5 0 121.620 120.571 1.049 0.013 0.563 C1 N3 #12 C10 63 39 63 0 106.808 109.599 -2.791 0.201 1.152 C1 N3 #12 C14 63 39 37 0 131.924 127.009 4.915 0.460 0.900 C10 N3 #12 C14 63 39 37 0 120.939 127.009 -6.070 0.758 0.900 C3 C10 #13 C4 64 63 3 1 130.692 130.065 0.627 0.007 0.766 C3 C10 #13 N3 64 63 39 0 109.323 107.255 2.068 0.075 0.813 C4 C10 #13 N3 3 63 39 1 119.971 125.395 -5.424 0.603 0.900 N1 C11 #14 C5 9 37 37 1 116.790 121.003 -4.213 0.390 0.974 N1 C11 #14 C14 9 37 37 1 123.787 121.003 2.784 0.162 0.974 C5 C11 #14 C14 37 37 37 0 119.410 119.977 -0.567 0.005 0.669 C6 C12 #15 N2 37 37 38 0 116.397 126.139 -9.742 1.324 0.596 C6 C12 #15 C13 37 37 37 0 119.675 119.977 -0.302 0.001 0.669 N2 C12 #15 C13 38 37 37 0 123.910 126.139 -2.229 0.066 0.596 C9 C13 #16 C12 37 37 37 0 114.545 119.977 -5.432 0.449 0.669 C9 C13 #16 C14 37 37 37 0 126.971 119.977 6.994 0.682 0.669 C12 C13 #16 C14 37 37 37 0 118.428 119.977 -1.549 0.036 0.669 N3 C14 #17 C11 39 37 37 0 114.490 117.619 -3.129 0.228 1.038 N3 C14 #17 C13 39 37 37 0 125.635 117.619 8.016 1.380 1.038 C11 C14 #17 C13 37 37 37 0 119.874 119.977 -0.103 0.000 0.669 TOTAL ANGLE STRAIN ENERGY = 9.1796 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N3 64 63 39 0 109.043 1.788 0.003 0.005 0.409 N3 C1 #1 C2 39 63 64 0 109.043 1.788 0.015 0.028 0.422 C2 C1 #1 H1 64 63 5 0 128.649 -3.072 0.003 -0.008 0.370 H1 C1 #1 C2 5 63 64 0 128.649 -3.072 -0.002 0.001 0.055 N3 C1 #1 H1 39 63 5 0 122.273 1.146 0.015 0.028 0.654 H1 C1 #1 N3 5 63 39 0 122.273 1.146 -0.002 0.000 0.009 C1 C2 #2 C3 63 64 64 0 107.207 -1.032 0.003 -0.001 0.206 C3 C2 #2 C1 64 64 63 0 107.207 -1.032 -0.008 0.001 0.030 C1 C2 #2 H2 63 64 5 0 125.650 -0.520 0.003 -0.001 0.345 H2 C2 #2 C1 5 64 63 0 125.650 -0.520 0.003 0.000 0.086 C3 C2 #2 H2 64 64 5 0 127.010 -0.395 -0.008 0.003 0.369 H2 C2 #2 C3 5 64 64 0 127.010 -0.395 0.003 0.000 0.085 C2 C3 #3 C10 64 64 63 0 106.764 -1.475 -0.008 0.001 0.030 C10 C3 #3 C2 63 64 64 0 106.764 -1.475 0.001 -0.001 0.206 C2 C3 #3 H3 64 64 5 0 126.865 -0.540 -0.008 0.004 0.369 H3 C3 #3 C2 5 64 64 0 126.865 -0.540 0.003 0.000 0.085 C10 C3 #3 H3 63 64 5 0 126.228 0.058 0.001 0.000 0.345 H3 C3 #3 C10 5 64 63 0 126.228 0.058 0.003 0.000 0.086 N1 C4 #4 C10 9 3 63 2 121.454 1.400 0.005 0.005 0.300 C10 C4 #4 N1 63 3 9 2 121.454 1.400 0.007 0.007 0.300 N1 C4 #4 H4 9 3 5 0 119.378 -0.113 0.005 -0.001 0.669 H4 C4 #4 N1 5 3 9 0 119.378 -0.113 0.001 0.000 0.037 C10 C4 #4 H4 63 3 5 2 119.145 1.145 0.007 0.006 0.300 H4 C4 #4 C10 5 3 63 2 119.145 1.145 0.001 0.000 0.100 C4 N1 #5 C11 3 9 37 2 118.669 7.006 0.005 0.026 0.300 C11 N1 #5 C4 37 9 3 2 118.669 7.006 0.020 0.108 0.300 C6 C5 #6 C11 37 37 37 0 120.293 0.316 0.018 -0.006 -0.411 C11 C5 #6 C6 37 37 37 0 120.293 0.316 0.015 -0.005 -0.411 C6 C5 #6 H5 37 37 5 0 119.907 -0.664 0.018 -0.007 0.250 H5 C5 #6 C6 5 37 37 0 119.907 -0.664 0.003 -0.001 0.279 C11 C5 #6 H5 37 37 5 0 119.800 -0.771 0.015 -0.007 0.250 H5 C5 #6 C11 5 37 37 0 119.800 -0.771 0.003 -0.002 0.279 C5 C6 #7 C12 37 37 37 0 121.806 1.829 0.018 -0.033 -0.411 C12 C6 #7 C5 37 37 37 0 121.806 1.829 0.009 -0.017 -0.411 C5 C6 #7 H6 37 37 5 0 119.141 -1.430 0.018 -0.016 0.250 H6 C6 #7 C5 5 37 37 0 119.141 -1.430 0.004 -0.004 0.279 C12 C6 #7 H6 37 37 5 0 119.005 -1.566 0.009 -0.009 0.250 H6 C6 #7 C12 5 37 37 0 119.005 -1.566 0.004 -0.004 0.279 C7 N2 #8 C12 37 38 37 0 118.604 3.198 0.013 -0.035 -0.342 C12 N2 #8 C7 37 38 37 0 118.604 3.198 0.010 -0.028 -0.342 N2 C7 #9 C8 38 37 37 0 123.245 -2.894 0.013 0.043 -0.466 C8 C7 #9 N2 37 37 38 0 123.245 -2.894 0.000 0.001 -0.424 N2 C7 #9 H7 38 37 5 0 115.378 -0.210 0.013 -0.003 0.389 H7 C7 #9 N2 5 37 38 0 115.378 -0.210 0.002 0.000 0.267 C8 C7 #9 H7 37 37 5 0 121.365 0.794 0.000 0.000 0.250 H7 C7 #9 C8 5 37 37 0 121.365 0.794 0.002 0.001 0.279 C7 C8 #10 C9 37 37 37 0 117.796 -2.181 0.000 0.001 -0.411 C9 C8 #10 C7 37 37 37 0 117.796 -2.181 0.018 0.041 -0.411 C7 C8 #10 H8 37 37 5 0 120.943 0.372 0.000 0.000 0.250 H8 C8 #10 C7 5 37 37 0 120.943 0.372 0.000 0.000 0.279 C9 C8 #10 H8 37 37 5 0 121.254 0.683 0.018 0.008 0.250 H8 C8 #10 C9 5 37 37 0 121.254 0.683 0.000 0.000 0.279 C8 C9 #11 C13 37 37 37 0 121.720 1.743 0.018 -0.033 -0.411 C13 C9 #11 C8 37 37 37 0 121.720 1.743 0.044 -0.080 -0.411 C8 C9 #11 H9 37 37 5 0 116.573 -3.998 0.018 -0.046 0.250 H9 C9 #11 C8 5 37 37 0 116.573 -3.998 -0.001 0.001 0.279 C13 C9 #11 H9 37 37 5 0 121.620 1.049 0.044 0.029 0.250 H9 C9 #11 C13 5 37 37 0 121.620 1.049 -0.001 0.000 0.279 C1 N3 #12 C10 63 39 63 0 106.808 -2.791 0.015 -0.049 0.469 C10 N3 #12 C1 63 39 63 0 106.808 -2.791 0.017 -0.057 0.469 C1 N3 #12 C14 63 39 37 0 131.924 4.915 0.015 0.055 0.300 C14 N3 #12 C1 37 39 63 0 131.924 4.915 0.038 0.140 0.300 C10 N3 #12 C14 63 39 37 0 120.939 -6.070 0.017 -0.080 0.300 C14 N3 #12 C10 37 39 63 0 120.939 -6.070 0.038 -0.173 0.300 C3 C10 #13 C4 64 63 3 1 130.692 0.627 0.001 0.000 0.300 C4 C10 #13 C3 3 63 64 1 130.692 0.627 0.007 0.003 0.300 C3 C10 #13 N3 64 63 39 0 109.323 2.068 0.001 0.002 0.409 N3 C10 #13 C3 39 63 64 0 109.323 2.068 0.017 0.038 0.422 C4 C10 #13 N3 3 63 39 1 119.971 -5.424 0.007 -0.027 0.300 N3 C10 #13 C4 39 63 3 1 119.971 -5.424 0.017 -0.071 0.300 N1 C11 #14 C5 9 37 37 1 116.790 -4.213 0.020 -0.065 0.300 C5 C11 #14 N1 37 37 9 1 116.790 -4.213 0.015 -0.049 0.300 N1 C11 #14 C14 9 37 37 1 123.787 2.784 0.020 0.043 0.300 C14 C11 #14 N1 37 37 9 1 123.787 2.784 0.043 0.091 0.300 C5 C11 #14 C14 37 37 37 0 119.410 -0.567 0.015 0.009 -0.411 C14 C11 #14 C5 37 37 37 0 119.410 -0.567 0.043 0.025 -0.411 C6 C12 #15 N2 37 37 38 0 116.397 -9.742 0.009 0.091 -0.424 N2 C12 #15 C6 38 37 37 0 116.397 -9.742 0.010 0.117 -0.466 C6 C12 #15 C13 37 37 37 0 119.675 -0.302 0.009 0.003 -0.411 C13 C12 #15 C6 37 37 37 0 119.675 -0.302 0.044 0.014 -0.411 N2 C12 #15 C13 38 37 37 0 123.910 -2.229 0.010 0.027 -0.466 C13 C12 #15 N2 37 37 38 0 123.910 -2.229 0.044 0.104 -0.424 C9 C13 #16 C12 37 37 37 0 114.545 -5.432 0.044 0.248 -0.411 C12 C13 #16 C9 37 37 37 0 114.545 -5.432 0.044 0.245 -0.411 C9 C13 #16 C14 37 37 37 0 126.971 6.994 0.044 -0.319 -0.411 C14 C13 #16 C9 37 37 37 0 126.971 6.994 0.061 -0.444 -0.411 C12 C13 #16 C14 37 37 37 0 118.428 -1.549 0.044 0.070 -0.411 C14 C13 #16 C12 37 37 37 0 118.428 -1.549 0.061 0.098 -0.411 N3 C14 #17 C11 39 37 37 0 114.490 -3.129 0.038 -0.089 0.300 C11 C14 #17 N3 37 37 39 0 114.490 -3.129 0.043 -0.102 0.300 N3 C14 #17 C13 39 37 37 0 125.635 8.016 0.038 0.228 0.300 C13 C14 #17 N3 37 37 39 0 125.635 8.016 0.061 0.371 0.300 C11 C14 #17 C13 37 37 37 0 119.874 -0.103 0.043 0.005 -0.411 C13 C14 #17 C11 37 37 37 0 119.874 -0.103 0.061 0.007 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5090 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N3 H1 #18 64 63 39 5 1.694 0.001 0.019 C2 C1 H1 N3 #12 64 63 5 39 -2.051 0.002 0.019 N3 C1 H1 C2 #2 39 63 5 64 1.894 0.001 0.019 C1 C2 C3 H2 #19 63 64 64 5 -3.209 0.001 0.006 C1 C2 H2 C3 #3 63 64 5 64 3.774 0.002 0.006 C3 C2 H2 C1 #1 64 64 5 63 -3.840 0.002 0.006 C2 C3 C10 H3 #20 64 64 63 5 -3.314 0.001 0.006 C2 C3 H3 C10 #13 64 64 5 63 3.967 0.002 0.006 C10 C3 H3 C2 #2 63 64 5 64 -3.935 0.002 0.006 N1 C4 C10 H4 #21 9 3 63 5 1.554 0.004 0.081 N1 C4 H4 C10 #13 9 3 5 63 -1.522 0.004 0.081 C10 C4 H4 N1 #5 63 3 5 9 1.518 0.004 0.081 C6 C5 C11 H5 #22 37 37 37 5 0.059 0.000 0.015 C6 C5 H5 C11 #14 37 37 5 37 -0.059 0.000 0.015 C11 C5 H5 C6 #7 37 37 5 37 0.059 0.000 0.015 C5 C6 C12 H6 #23 37 37 37 5 2.219 0.002 0.015 C5 C6 H6 C12 #15 37 37 5 37 -2.159 0.002 0.015 C12 C6 H6 C5 #6 37 37 5 37 2.156 0.002 0.015 N2 C7 C8 H7 #24 38 37 37 5 1.137 0.001 0.046 N2 C7 H7 C8 #10 38 37 5 37 -1.052 0.001 0.046 C8 C7 H7 N2 #8 37 37 5 38 1.113 0.001 0.046 C7 C8 C9 H8 #25 37 37 37 5 0.776 0.000 0.015 C7 C8 H8 C9 #11 37 37 5 37 -0.801 0.000 0.015 C9 C8 H8 C7 #9 37 37 5 37 0.803 0.000 0.015 C8 C9 C13 H9 #26 37 37 37 5 2.995 0.003 0.015 C8 C9 H9 C13 #16 37 37 5 37 -2.848 0.003 0.015 C13 C9 H9 C8 #10 37 37 5 37 2.992 0.003 0.015 C1 N3 C10 C14 #17 63 39 63 37 5.003 0.011 0.020 C1 N3 C14 C10 #13 63 39 37 63 -6.442 0.018 0.020 C10 N3 C14 C1 #1 63 39 37 63 5.585 0.014 0.020 C3 C10 C4 N3 #12 64 63 3 39 1.350 0.002 0.050 C3 C10 N3 C4 #4 64 63 39 3 -1.085 0.001 0.050 C4 C10 N3 C3 #3 3 63 39 64 1.181 0.002 0.050 N1 C11 C5 C14 #17 9 37 37 37 -1.110 0.001 0.035 N1 C11 C14 C5 #6 9 37 37 37 1.192 0.001 0.035 C5 C11 C14 N1 #5 37 37 37 9 -1.137 0.001 0.035 C6 C12 N2 C13 #16 37 37 38 37 -1.304 0.001 0.035 C6 C12 C13 N2 #8 37 37 37 38 1.344 0.001 0.035 N2 C12 C13 C6 #7 38 37 37 37 -1.407 0.002 0.035 C9 C13 C12 C14 #17 37 37 37 37 2.215 0.004 0.035 C9 C13 C14 C12 #15 37 37 37 37 -2.522 0.005 0.035 C12 C13 C14 C9 #11 37 37 37 37 2.291 0.004 0.035 N3 C14 C11 C13 #16 39 37 37 37 0.215 0.000 0.035 N3 C14 C13 C11 #14 39 37 37 37 -0.241 0.000 0.035 C11 C14 C13 N3 #12 37 37 37 39 0.226 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1129 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C10 63 64 64 63 0 0.227 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 63 64 64 5 0 176.083 0.033 0.000 7.000 0.000 C1 N3 #12 C10 #13 C3 63 39 63 64 0 9.213 0.103 0.000 4.000 0.000 C1 N3 #12 C10 #13 C4 63 39 63 3 0 -169.535 0.132 0.000 4.000 0.000 C1 N3 #12 C14 #17 C11 63 39 37 37 0 163.188 0.301 0.000 3.600 0.000 C1 N3 #12 C14 #17 C13 63 39 37 37 0 -16.547 0.292 0.000 3.600 0.000 C2 C1 #1 N3 #12 C10 64 63 39 63 0 -9.033 0.099 0.000 4.000 0.000 C2 C1 #1 N3 #12 C14 64 63 39 37 0 177.698 0.006 0.000 4.000 0.000 C2 C3 #3 C10 #13 C4 64 64 63 3 0 172.712 0.113 0.000 7.000 0.000 C2 C3 #3 C10 #13 N3 64 64 63 39 0 -5.857 0.073 0.000 7.000 0.000 C3 C2 #2 C1 #1 N3 64 64 63 39 0 5.486 0.064 0.000 7.000 0.000 C3 C2 #2 C1 #1 H1 64 64 63 5 0 -172.344 0.124 0.000 7.000 0.000 C3 C10 #13 C4 #4 N1 64 63 3 9 1 -176.486 0.009 0.000 2.500 0.000 C3 C10 #13 C4 #4 H4 64 63 3 5 1 1.734 0.002 0.000 2.500 0.000 C3 C10 #13 N3 #12 C14 64 63 39 37 0 -176.623 0.014 0.000 4.000 0.000 C4 N1 #5 C11 #14 C5 3 9 37 37 1 178.728 0.001 0.000 1.800 0.000 C4 N1 #5 C11 #14 C14 3 9 37 37 1 -2.608 0.004 0.000 1.800 0.000 C4 C10 #13 C3 #3 H3 3 63 64 5 0 -3.178 0.022 0.000 7.000 0.000 C4 C10 #13 N3 #12 C14 3 63 39 37 0 4.629 0.026 0.000 4.000 0.000 N1 C4 #4 C10 #13 N3 9 3 63 39 1 1.955 0.003 0.000 2.500 0.000 N1 C11 #14 C5 #6 C6 9 37 37 37 0 177.549 0.013 0.000 7.000 0.000 N1 C11 #14 C5 #6 H5 9 37 37 5 0 -2.519 0.014 0.000 7.000 0.000 N1 C11 #14 C14 #17 N3 9 37 37 39 0 8.552 0.155 0.000 7.000 0.000 N1 C11 #14 C14 #17 C13 9 37 37 37 0 -171.697 0.146 0.000 7.000 0.000 C5 C6 #7 C12 #15 N2 37 37 37 38 0 -176.757 0.022 0.000 7.000 0.000 C5 C6 #7 C12 #15 C13 37 37 37 37 0 1.742 0.006 0.000 7.000 0.000 C5 C11 #14 C14 #17 N3 37 37 37 39 0 -172.817 0.109 0.000 7.000 0.000 C5 C11 #14 C14 #17 C13 37 37 37 37 0 6.935 0.102 0.000 7.000 0.000 C6 C5 #6 C11 #14 C14 37 37 37 37 0 -1.177 0.003 0.000 7.000 0.000 C6 C12 #15 N2 #8 C7 37 37 38 37 0 175.981 0.034 0.000 7.000 0.000 C6 C12 #15 C13 #16 C9 37 37 37 37 0 -173.479 0.090 0.000 7.000 0.000 C6 C12 #15 C13 #16 C14 37 37 37 37 0 4.002 0.034 0.000 7.000 0.000 N2 C7 #9 C8 #10 C9 38 37 37 37 0 1.639 0.006 0.000 7.000 0.000 N2 C7 #9 C8 #10 H8 38 37 37 5 0 -177.456 0.014 0.000 7.000 0.000 N2 C12 #15 C6 #7 H6 38 37 37 5 0 0.706 0.001 0.000 7.000 0.000 N2 C12 #15 C13 #16 C9 38 37 37 37 0 4.901 0.051 0.000 7.000 0.000 N2 C12 #15 C13 #16 C14 38 37 37 37 0 -177.618 0.012 0.000 7.000 0.000 C7 N2 #8 C12 #15 C13 37 38 37 37 0 -2.448 0.013 0.000 7.000 0.000 C7 C8 #10 C9 #11 C13 37 37 37 37 0 1.184 0.003 0.000 7.000 0.000 C7 C8 #10 C9 #11 H9 37 37 37 5 0 -175.467 0.044 0.000 7.000 0.000 C8 C7 #9 N2 #8 C12 37 37 38 37 0 -1.054 0.002 0.000 7.000 0.000 C8 C9 #11 C13 #16 C12 37 37 37 37 0 -4.163 0.037 0.000 7.000 0.000 C8 C9 #11 C13 #16 C14 37 37 37 37 0 178.610 0.004 0.000 7.000 0.000 C9 C8 #10 C7 #9 H7 37 37 37 5 0 -179.693 0.000 0.000 7.000 0.000 C9 C13 #16 C14 #17 N3 37 37 37 39 0 -11.456 0.276 0.000 7.000 0.000 C9 C13 #16 C14 #17 C11 37 37 37 37 0 168.822 0.263 0.000 7.000 0.000 N3 C1 #1 C2 #2 H2 39 63 64 5 0 -178.465 0.005 0.000 7.000 0.000 N3 C10 #13 C3 #3 H3 39 63 64 5 0 178.252 0.007 0.000 7.000 0.000 N3 C10 #13 C4 #4 H4 39 63 3 5 1 -179.824 0.000 0.000 2.500 0.000 N3 C14 #17 C13 #16 C12 39 37 37 37 0 171.412 0.156 0.000 7.000 0.000 C10 C3 #3 C2 #2 H2 63 64 64 5 0 -175.753 0.038 0.000 7.000 0.000 C10 C4 #4 N1 #5 C11 63 3 9 37 0 -2.918 0.041 0.000 16.000 0.000 C10 N3 #12 C1 #1 H1 63 39 63 5 0 168.963 0.147 0.000 4.000 0.000 C10 N3 #12 C14 #17 C11 63 39 37 37 0 -9.296 0.094 0.000 3.600 0.000 C10 N3 #12 C14 #17 C13 63 39 37 37 0 170.969 0.089 0.000 3.600 0.000 C11 N1 #5 C4 #4 H4 37 9 3 5 0 178.866 0.006 0.000 16.000 0.000 C11 C5 #6 C6 #7 C12 37 37 37 37 0 -3.245 0.022 0.000 7.000 0.000 C11 C5 #6 C6 #7 H6 37 37 37 5 0 179.295 0.001 0.000 7.000 0.000 C11 C14 #17 C13 #16 C12 37 37 37 37 0 -8.310 0.146 0.000 7.000 0.000 C12 C6 #7 C5 #6 H5 37 37 37 5 0 176.823 0.022 0.000 7.000 0.000 C12 N2 #8 C7 #9 H7 37 38 37 5 0 -179.796 0.000 0.000 7.000 0.000 C12 C13 #16 C9 #11 H9 37 37 37 5 0 172.319 0.125 0.000 7.000 0.000 C13 C9 #11 C8 #10 H8 37 37 37 5 0 -179.725 0.000 0.000 7.000 0.000 C13 C12 #15 C6 #7 H6 37 37 37 5 0 179.205 0.001 0.000 7.000 0.000 C14 N3 #12 C1 #1 H1 37 39 63 5 0 -4.306 0.023 0.000 4.000 0.000 C14 C11 #14 C5 #6 H5 37 37 37 5 0 178.755 0.003 0.000 7.000 0.000 C14 C13 #16 C9 #11 H9 37 37 37 5 0 -4.908 0.051 0.000 7.000 0.000 H1 C1 #1 C2 #2 H2 5 63 64 5 0 3.705 0.029 0.000 7.000 0.000 H2 C2 #2 C3 #3 H3 5 64 64 5 0 0.103 0.000 0.000 7.000 0.000 H5 C5 #6 C6 #7 H6 5 37 37 5 0 -0.637 0.001 0.000 7.000 0.000 H7 C7 #9 C8 #10 H8 5 37 37 5 0 1.213 0.003 0.000 7.000 0.000 H8 C8 #10 C9 #11 H9 5 37 37 5 0 3.624 0.028 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.9142 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 22.153 38.321 71.779 -33.459 -16.168 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 3.565 0.040 0.370 -0.330 -9.869 4.095 0.067 C4 #4 C2 #2 3.645 -0.001 0.285 -0.286 -4.803 4.095 0.067 N1 #5 C1 #1 4.129 -0.064 0.046 -0.110 15.073 4.015 0.066 N1 #5 C2 #2 4.569 -0.045 0.012 -0.057 6.783 4.015 0.066 N1 #5 C3 #3 3.693 -0.040 0.189 -0.229 6.278 4.015 0.066 C5 #6 C4 #4 3.568 0.039 0.367 -0.329 -4.905 4.095 0.067 C6 #7 N1 #5 3.675 -0.035 0.201 -0.236 6.307 4.015 0.066 N2 #8 C5 #6 3.613 -0.022 0.230 -0.252 6.324 3.995 0.065 C7 #9 C5 #6 4.731 -0.047 0.014 -0.061 -1.667 4.193 0.068 C7 #9 C6 #7 3.553 0.116 0.515 -0.398 -1.659 4.193 0.068 C8 #10 C1 #1 4.509 -0.058 0.026 -0.084 3.295 4.193 0.068 C8 #10 C6 #7 4.122 -0.067 0.084 -0.152 1.791 4.193 0.068 C9 #11 C1 #1 3.199 0.839 1.623 -0.783 4.624 4.193 0.068 C9 #11 C2 #2 4.524 -0.057 0.025 -0.082 1.633 4.193 0.068 C9 #11 C5 #6 4.225 -0.068 0.061 -0.129 1.748 4.193 0.068 C9 #11 C6 #7 3.665 0.032 0.358 -0.326 1.508 4.193 0.068 C9 #11 N2 #8 2.764 2.624 4.034 -1.411 8.232 3.995 0.065 N3 #12 N1 #5 2.797 1.877 3.083 -1.206 -17.947 3.892 0.071 N3 #12 C5 #6 3.663 -0.009 0.276 -0.285 -3.282 4.095 0.069 N3 #12 C6 #7 4.191 -0.067 0.051 -0.118 -3.831 4.095 0.069 N3 #12 C8 #10 4.503 -0.054 0.020 -0.074 -3.568 4.095 0.069 N3 #12 C9 #11 3.120 0.868 1.671 -0.803 -3.844 4.095 0.069 C10 #13 C5 #6 4.108 -0.067 0.088 -0.155 2.835 4.193 0.068 C10 #13 C9 #11 4.477 -0.059 0.029 -0.088 2.603 4.193 0.068 C11 #14 C1 #1 3.713 0.007 0.307 -0.300 -3.573 4.193 0.068 C11 #14 C2 #2 4.553 -0.056 0.023 -0.079 -1.937 4.193 0.068 C11 #14 C3 #3 4.085 -0.066 0.095 -0.161 -2.157 4.193 0.068 C11 #14 N2 #8 4.162 -0.061 0.039 -0.100 -8.750 3.995 0.065 C11 #14 C9 #11 3.807 -0.028 0.227 -0.255 -1.734 4.193 0.068 C11 #14 C10 #13 2.720 5.117 7.316 -2.199 -3.808 4.193 0.068 C12 #15 C1 #1 4.567 -0.055 0.022 -0.077 -6.725 4.193 0.068 C12 #15 N1 #5 4.231 -0.060 0.034 -0.094 -15.124 4.015 0.066 C12 #15 C8 #10 2.743 4.738 6.825 -2.087 -4.147 4.193 0.068 C12 #15 N3 #12 3.783 -0.045 0.187 -0.231 6.571 4.095 0.069 C12 #15 C11 #14 2.822 3.600 5.342 -1.741 4.812 4.193 0.068 C13 #16 C1 #1 3.189 0.876 1.674 -0.799 0.000 4.193 0.068 C13 #16 C2 #2 4.494 -0.058 0.028 -0.086 0.000 4.193 0.068 C13 #16 C3 #3 4.776 -0.045 0.012 -0.058 0.000 4.193 0.068 C13 #16 C4 #4 4.251 -0.063 0.041 -0.105 0.000 4.095 0.067 C13 #16 N1 #5 3.787 -0.056 0.139 -0.194 0.000 4.015 0.066 C13 #16 C5 #6 2.819 3.643 5.397 -1.754 0.000 4.193 0.068 C13 #16 C7 #9 2.779 4.184 6.104 -1.920 0.000 4.193 0.068 C13 #16 C10 #13 3.775 -0.018 0.251 -0.269 0.000 4.193 0.068 C14 #17 C2 #2 3.638 0.049 0.391 -0.342 0.233 4.193 0.068 C14 #17 C3 #3 3.588 0.085 0.458 -0.374 0.236 4.193 0.068 C14 #17 C4 #4 2.824 2.777 4.250 -1.474 -0.947 4.095 0.067 C14 #17 C6 #7 2.788 4.060 5.942 -1.882 0.303 4.193 0.068 C14 #17 N2 #8 3.711 -0.046 0.165 -0.212 0.944 3.995 0.065 C14 #17 C7 #9 4.210 -0.068 0.064 -0.132 -0.287 4.193 0.068 C14 #17 C8 #10 3.810 -0.029 0.225 -0.253 0.223 4.193 0.068 H1 #18 C3 #3 3.298 0.016 0.138 -0.122 -1.674 3.793 0.025 H1 #18 C8 #10 3.830 -0.024 0.022 -0.046 -1.926 3.793 0.025 H1 #18 C9 #11 2.681 0.781 1.243 -0.462 -2.736 3.793 0.025 H1 #18 C10 #13 3.238 0.033 0.171 -0.137 -2.688 3.793 0.025 H1 #18 C13 #16 3.056 0.129 0.329 -0.200 0.000 3.793 0.025 H1 #18 C14 #17 2.903 0.291 0.569 -0.278 -0.291 3.793 0.025 H2 #19 N3 #12 3.289 -0.010 0.098 -0.108 3.649 3.633 0.028 H2 #19 C10 #13 3.288 0.018 0.143 -0.124 -2.648 3.793 0.025 H2 #19 H1 #18 2.685 -0.007 0.076 -0.083 2.049 2.970 0.022 H3 #20 C1 #1 3.295 0.017 0.139 -0.123 -3.368 3.793 0.025 H3 #20 C4 #4 2.958 0.119 0.327 -0.209 5.899 3.633 0.027 H3 #20 N3 #12 3.296 -0.011 0.096 -0.107 3.642 3.633 0.028 H3 #20 H2 #19 2.712 -0.011 0.067 -0.078 2.029 2.970 0.022 H4 #21 C3 #3 2.866 0.346 0.648 -0.302 -0.769 3.793 0.025 H4 #21 N3 #12 3.424 -0.024 0.060 -0.084 1.403 3.633 0.028 H4 #21 C11 #14 3.341 0.006 0.118 -0.112 0.789 3.793 0.025 H4 #21 C14 #17 3.925 -0.023 0.016 -0.039 -0.115 3.793 0.025 H4 #21 H3 #20 2.857 -0.020 0.035 -0.056 1.028 2.970 0.022 H5 #22 C4 #4 3.878 -0.024 0.012 -0.036 6.024 3.633 0.027 H5 #22 N1 #5 2.587 0.563 0.995 -0.432 -8.912 3.489 0.031 H5 #22 C12 #15 3.401 -0.004 0.096 -0.100 3.356 3.793 0.025 H5 #22 C13 #16 3.905 -0.024 0.017 -0.041 0.000 3.793 0.025 H5 #22 C14 #17 3.411 -0.006 0.092 -0.098 -0.248 3.793 0.025 H6 #23 N2 #8 2.520 0.693 1.180 -0.487 -9.012 3.450 0.032 H6 #23 C7 #9 3.863 -0.024 0.019 -0.044 2.037 3.793 0.025 H6 #23 C11 #14 3.391 -0.003 0.099 -0.102 1.943 3.793 0.025 H6 #23 C13 #16 3.404 -0.005 0.094 -0.099 0.000 3.793 0.025 H6 #23 C14 #17 3.875 -0.024 0.019 -0.043 -0.292 3.793 0.025 H6 #23 H5 #22 2.463 0.063 0.209 -0.145 2.230 2.970 0.022 H7 #24 C9 #11 3.371 0.000 0.106 -0.106 -1.638 3.793 0.025 H7 #24 C12 #15 3.270 0.024 0.153 -0.129 3.489 3.793 0.025 H7 #24 C13 #16 3.863 -0.024 0.019 -0.044 0.000 3.793 0.025 H8 #25 N2 #8 3.369 -0.031 0.043 -0.075 -6.775 3.450 0.032 H8 #25 C12 #15 3.826 -0.024 0.022 -0.046 3.984 3.793 0.025 H8 #25 C13 #16 3.441 -0.010 0.083 -0.093 0.000 3.793 0.025 H8 #25 H7 #24 2.497 0.046 0.179 -0.133 2.200 2.970 0.022 H9 #26 C1 #1 2.610 1.040 1.588 -0.548 -5.647 3.793 0.025 H9 #26 C2 #2 3.821 -0.024 0.022 -0.047 -1.930 3.793 0.025 H9 #26 C7 #9 3.333 0.008 0.122 -0.114 1.767 3.793 0.025 H9 #26 N3 #12 2.918 0.158 0.393 -0.235 5.475 3.633 0.028 H9 #26 C12 #15 3.392 -0.003 0.099 -0.102 3.365 3.793 0.025 H9 #26 C14 #17 2.860 0.357 0.663 -0.306 -0.295 3.793 0.025 H9 #26 H1 #18 2.021 1.024 1.540 -0.516 3.607 2.970 0.022 H9 #26 H8 #25 2.440 0.078 0.232 -0.155 2.250 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,5,8-TRITHIA(9)(2,5)THIOPHENOPHANE 981051415 New Structure Name/Conformational Index: GIGMUE RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI S2 #2 S S3 #3 S S4 #4 S C1 #5 C5A C2 #6 C5B C3 #7 C5B C4 #8 C5A C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C10 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 S2 #2 15 S3 #3 15 S4 #4 15 C1 #5 63 C2 #6 64 C3 #7 64 C4 #8 63 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C10 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 S2 #2 -0.460 S3 #3 -0.460 S4 #4 -0.460 C1 #5 -0.140 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.140 C5 #9 0.410 C6 #10 0.230 C7 #11 0.230 C8 #12 0.230 C9 #13 0.230 C10 #14 0.410 H1 #15 0.150 H2 #16 0.150 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 44.82308 Bond Stretching 1.62729 Angle Bending 6.68760 Out-of-Plane Bending 0.02112 Stretch-Bend 0.26728 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 8.28984 Total Torsion 8.28984 Nonbonded vdW Repulsion 41.12123 vdW Attraction -30.52796 Net vdW 10.59327 Electrostatic 17.33667 RMS gradient = 2.53E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #5 44 63 0 1.713 1.717 -0.004 0.005 3.589 S1 #1 C4 #8 44 63 0 1.713 1.717 -0.004 0.004 3.589 S2 #2 C5 #9 15 1 0 1.829 1.805 0.024 0.111 2.893 S2 #2 C6 #10 15 1 0 1.834 1.805 0.029 0.163 2.893 S3 #3 C7 #11 15 1 0 1.830 1.805 0.025 0.120 2.893 S3 #3 C8 #12 15 1 0 1.832 1.805 0.027 0.145 2.893 S4 #4 C9 #13 15 1 0 1.835 1.805 0.030 0.174 2.893 S4 #4 C10 #14 15 1 0 1.832 1.805 0.027 0.139 2.893 C1 #5 C2 #6 63 64 0 1.382 1.377 0.005 0.015 7.118 C1 #5 C5 #9 63 1 0 1.498 1.471 0.027 0.226 4.481 C2 #6 C3 #7 64 64 0 1.424 1.418 0.006 0.010 4.313 C2 #6 H1 #15 64 5 0 1.084 1.080 0.004 0.006 5.506 C3 #7 C4 #8 64 63 0 1.381 1.377 0.004 0.009 7.118 C3 #7 H2 #16 64 5 0 1.084 1.080 0.004 0.007 5.506 C4 #8 C10 #14 63 1 0 1.495 1.471 0.024 0.177 4.481 C5 #9 H3 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #9 H4 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #10 C7 #11 1 1 0 1.530 1.508 0.022 0.148 4.258 C6 #10 H5 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766 C6 #10 H6 #20 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #11 H7 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #11 H8 #22 1 5 0 1.092 1.093 -0.001 0.000 4.766 C8 #12 C9 #13 1 1 0 1.530 1.508 0.022 0.144 4.258 C8 #12 H9 #23 1 5 0 1.091 1.093 -0.002 0.002 4.766 C8 #12 H10 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #13 H11 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #13 H12 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #14 H13 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #14 H14 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.6273 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 92.178 88.495 3.683 0.568 1.962 C5 S2 #2 C6 1 15 1 0 101.816 97.335 4.481 0.705 1.654 C7 S3 #3 C8 1 15 1 0 100.348 97.335 3.013 0.322 1.654 C9 S4 #4 C10 1 15 1 0 100.829 97.335 3.494 0.432 1.654 S1 C1 #5 C2 44 63 64 0 110.901 108.480 2.421 0.108 0.853 S1 C1 #5 C5 44 63 1 0 121.560 122.101 -0.541 0.006 0.902 C2 C1 #5 C5 64 63 1 0 127.516 131.378 -3.862 0.248 0.737 C1 C2 #6 C3 63 64 64 0 112.360 108.239 4.121 0.313 0.866 C1 C2 #6 H1 63 64 5 0 123.518 126.170 -2.652 0.079 0.501 C3 C2 #6 H1 64 64 5 0 124.022 127.405 -3.383 0.140 0.546 C2 C3 #7 C4 64 64 63 0 112.032 108.239 3.793 0.266 0.866 C2 C3 #7 H2 64 64 5 0 124.356 127.405 -3.049 0.114 0.546 C4 C3 #7 H2 63 64 5 0 123.408 126.170 -2.762 0.085 0.501 S1 C4 #8 C3 44 63 64 0 111.061 108.480 2.581 0.122 0.853 S1 C4 #8 C10 44 63 1 0 120.166 122.101 -1.935 0.075 0.902 C3 C4 #8 C10 64 63 1 0 128.768 131.378 -2.610 0.112 0.737 S2 C5 #9 C1 15 1 63 0 115.144 110.596 4.548 0.465 1.060 S2 C5 #9 H3 15 1 5 0 107.806 109.609 -1.803 0.042 0.576 S2 C5 #9 H4 15 1 5 0 107.265 109.609 -2.344 0.071 0.576 C1 C5 #9 H3 63 1 5 0 109.575 110.467 -0.892 0.011 0.621 C1 C5 #9 H4 63 1 5 0 110.025 110.467 -0.442 0.003 0.621 H3 C5 #9 H4 5 1 5 0 106.663 108.836 -2.173 0.054 0.516 S2 C6 #10 C7 15 1 1 0 109.563 107.397 2.166 0.075 0.743 S2 C6 #10 H5 15 1 5 0 110.880 109.609 1.271 0.020 0.576 S2 C6 #10 H6 15 1 5 0 107.168 109.609 -2.441 0.077 0.576 C7 C6 #10 H5 1 1 5 0 112.580 110.549 2.031 0.057 0.636 C7 C6 #10 H6 1 1 5 0 109.607 110.549 -0.942 0.012 0.636 H5 C6 #10 H6 5 1 5 0 106.863 108.836 -1.973 0.045 0.516 S3 C7 #11 C6 15 1 1 0 112.484 107.397 5.087 0.406 0.743 S3 C7 #11 H7 15 1 5 0 106.680 109.609 -2.929 0.111 0.576 S3 C7 #11 H8 15 1 5 0 108.696 109.609 -0.913 0.011 0.576 C6 C7 #11 H7 1 1 5 0 109.321 110.549 -1.228 0.021 0.636 C6 C7 #11 H8 1 1 5 0 112.598 110.549 2.049 0.058 0.636 H7 C7 #11 H8 5 1 5 0 106.737 108.836 -2.099 0.051 0.516 S3 C8 #12 C9 15 1 1 0 112.468 107.397 5.071 0.404 0.743 S3 C8 #12 H9 15 1 5 0 108.529 109.609 -1.080 0.015 0.576 S3 C8 #12 H10 15 1 5 0 106.432 109.609 -3.177 0.130 0.576 C9 C8 #12 H9 1 1 5 0 112.702 110.549 2.153 0.064 0.636 C9 C8 #12 H10 1 1 5 0 109.465 110.549 -1.084 0.016 0.636 H9 C8 #12 H10 5 1 5 0 106.909 108.836 -1.927 0.043 0.516 S4 C9 #13 C8 15 1 1 0 111.191 107.397 3.794 0.228 0.743 S4 C9 #13 H11 15 1 5 0 109.671 109.609 0.062 0.000 0.576 S4 C9 #13 H12 15 1 5 0 106.543 109.609 -3.066 0.121 0.576 C8 C9 #13 H11 1 1 5 0 112.819 110.549 2.270 0.071 0.636 C8 C9 #13 H12 1 1 5 0 109.398 110.549 -1.151 0.019 0.636 H11 C9 #13 H12 5 1 5 0 106.938 108.836 -1.898 0.041 0.516 S4 C10 #14 C4 15 1 63 0 112.178 110.596 1.582 0.058 1.060 S4 C10 #14 H13 15 1 5 0 108.344 109.609 -1.265 0.020 0.576 S4 C10 #14 H14 15 1 5 0 107.539 109.609 -2.070 0.055 0.576 C4 C10 #14 H13 63 1 5 0 112.462 110.467 1.995 0.053 0.621 C4 C10 #14 H14 63 1 5 0 109.167 110.467 -1.300 0.023 0.621 H13 C10 #14 H14 5 1 5 0 106.902 108.836 -1.934 0.043 0.516 TOTAL ANGLE STRAIN ENERGY = 6.6876 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 92.178 3.683 -0.004 -0.024 0.591 C4 S1 #1 C1 63 44 63 0 92.178 3.683 -0.004 -0.022 0.591 C5 S2 #2 C6 1 15 1 0 101.816 4.481 0.024 0.033 0.125 C6 S2 #2 C5 1 15 1 0 101.816 4.481 0.029 0.041 0.125 C7 S3 #3 C8 1 15 1 0 100.348 3.013 0.025 0.023 0.125 C8 S3 #3 C7 1 15 1 0 100.348 3.013 0.027 0.026 0.125 C9 S4 #4 C10 1 15 1 0 100.829 3.494 0.030 0.033 0.125 C10 S4 #4 C9 1 15 1 0 100.829 3.494 0.027 0.029 0.125 S1 C1 #5 C2 44 63 64 0 110.901 2.421 -0.004 -0.015 0.581 C2 C1 #5 S1 64 63 44 0 110.901 2.421 0.005 0.014 0.426 S1 C1 #5 C5 44 63 1 0 121.560 -0.541 -0.004 0.003 0.500 C5 C1 #5 S1 1 63 44 0 121.560 -0.541 0.027 -0.011 0.300 C2 C1 #5 C5 64 63 1 0 127.516 -3.862 0.005 -0.016 0.300 C5 C1 #5 C2 1 63 64 0 127.516 -3.862 0.027 -0.079 0.300 C1 C2 #6 C3 63 64 64 0 112.360 4.121 0.005 0.012 0.206 C3 C2 #6 C1 64 64 63 0 112.360 4.121 0.006 0.002 0.030 C1 C2 #6 H1 63 64 5 0 123.518 -2.652 0.005 -0.012 0.345 H1 C2 #6 C1 5 64 63 0 123.518 -2.652 0.004 -0.002 0.086 C3 C2 #6 H1 64 64 5 0 124.022 -3.383 0.006 -0.018 0.369 H1 C2 #6 C3 5 64 64 0 124.022 -3.383 0.004 -0.003 0.085 C2 C3 #7 C4 64 64 63 0 112.032 3.793 0.006 0.002 0.030 C4 C3 #7 C2 63 64 64 0 112.032 3.793 0.004 0.008 0.206 C2 C3 #7 H2 64 64 5 0 124.356 -3.049 0.006 -0.016 0.369 H2 C3 #7 C2 5 64 64 0 124.356 -3.049 0.004 -0.003 0.085 C4 C3 #7 H2 63 64 5 0 123.408 -2.762 0.004 -0.010 0.345 H2 C3 #7 C4 5 64 63 0 123.408 -2.762 0.004 -0.003 0.086 S1 C4 #8 C3 44 63 64 0 111.061 2.581 -0.004 -0.015 0.581 C3 C4 #8 S1 64 63 44 0 111.061 2.581 0.004 0.011 0.426 S1 C4 #8 C10 44 63 1 0 120.166 -1.935 -0.004 0.010 0.500 C10 C4 #8 S1 1 63 44 0 120.166 -1.935 0.024 -0.035 0.300 C3 C4 #8 C10 64 63 1 0 128.768 -2.610 0.004 -0.008 0.300 C10 C4 #8 C3 1 63 64 0 128.768 -2.610 0.024 -0.047 0.300 S2 C5 #9 C1 15 1 63 0 115.144 4.548 0.024 0.135 0.500 C1 C5 #9 S2 63 1 15 0 115.144 4.548 0.027 0.093 0.300 S2 C5 #9 H3 15 1 5 0 107.806 -1.803 0.024 -0.027 0.255 H3 C5 #9 S2 5 1 15 0 107.806 -1.803 0.003 0.000 0.018 S2 C5 #9 H4 15 1 5 0 107.265 -2.344 0.024 -0.036 0.255 H4 C5 #9 S2 5 1 15 0 107.265 -2.344 0.003 0.000 0.018 C1 C5 #9 H3 63 1 5 0 109.575 -0.892 0.027 -0.018 0.300 H3 C5 #9 C1 5 1 63 0 109.575 -0.892 0.003 -0.001 0.100 C1 C5 #9 H4 63 1 5 0 110.025 -0.442 0.027 -0.009 0.300 H4 C5 #9 C1 5 1 63 0 110.025 -0.442 0.003 0.000 0.100 H3 C5 #9 H4 5 1 5 0 106.663 -2.173 0.003 -0.002 0.115 H4 C5 #9 H3 5 1 5 0 106.663 -2.173 0.003 -0.002 0.115 S2 C6 #10 C7 15 1 1 0 109.563 2.166 0.029 0.034 0.217 C7 C6 #10 S2 1 1 15 0 109.563 2.166 0.022 0.017 0.139 S2 C6 #10 H5 15 1 5 0 110.880 1.271 0.029 0.023 0.255 H5 C6 #10 S2 5 1 15 0 110.880 1.271 -0.001 0.000 0.018 S2 C6 #10 H6 15 1 5 0 107.168 -2.441 0.029 -0.045 0.255 H6 C6 #10 S2 5 1 15 0 107.168 -2.441 0.003 0.000 0.018 C7 C6 #10 H5 1 1 5 0 112.580 2.031 0.022 0.026 0.227 H5 C6 #10 C7 5 1 1 0 112.580 2.031 -0.001 0.000 0.070 C7 C6 #10 H6 1 1 5 0 109.607 -0.942 0.022 -0.012 0.227 H6 C6 #10 C7 5 1 1 0 109.607 -0.942 0.003 0.000 0.070 H5 C6 #10 H6 5 1 5 0 106.863 -1.973 -0.001 0.001 0.115 H6 C6 #10 H5 5 1 5 0 106.863 -1.973 0.003 -0.002 0.115 S3 C7 #11 C6 15 1 1 0 112.484 5.087 0.025 0.068 0.217 C6 C7 #11 S3 1 1 15 0 112.484 5.087 0.022 0.040 0.139 S3 C7 #11 H7 15 1 5 0 106.680 -2.929 0.025 -0.046 0.255 H7 C7 #11 S3 5 1 15 0 106.680 -2.929 0.003 0.000 0.018 S3 C7 #11 H8 15 1 5 0 108.696 -0.913 0.025 -0.014 0.255 H8 C7 #11 S3 5 1 15 0 108.696 -0.913 -0.001 0.000 0.018 C6 C7 #11 H7 1 1 5 0 109.321 -1.228 0.022 -0.016 0.227 H7 C7 #11 C6 5 1 1 0 109.321 -1.228 0.003 -0.001 0.070 C6 C7 #11 H8 1 1 5 0 112.598 2.049 0.022 0.026 0.227 H8 C7 #11 C6 5 1 1 0 112.598 2.049 -0.001 0.000 0.070 H7 C7 #11 H8 5 1 5 0 106.737 -2.099 0.003 -0.002 0.115 H8 C7 #11 H7 5 1 5 0 106.737 -2.099 -0.001 0.001 0.115 S3 C8 #12 C9 15 1 1 0 112.468 5.071 0.027 0.075 0.217 C9 C8 #12 S3 1 1 15 0 112.468 5.071 0.022 0.039 0.139 S3 C8 #12 H9 15 1 5 0 108.529 -1.080 0.027 -0.019 0.255 H9 C8 #12 S3 5 1 15 0 108.529 -1.080 -0.002 0.000 0.018 S3 C8 #12 H10 15 1 5 0 106.432 -3.177 0.027 -0.055 0.255 H10 C8 #12 S3 5 1 15 0 106.432 -3.177 0.003 0.000 0.018 C9 C8 #12 H9 1 1 5 0 112.702 2.153 0.022 0.027 0.227 H9 C8 #12 C9 5 1 1 0 112.702 2.153 -0.002 -0.001 0.070 C9 C8 #12 H10 1 1 5 0 109.465 -1.084 0.022 -0.014 0.227 H10 C8 #12 C9 5 1 1 0 109.465 -1.084 0.003 -0.001 0.070 H9 C8 #12 H10 5 1 5 0 106.909 -1.927 -0.002 0.001 0.115 H10 C8 #12 H9 5 1 5 0 106.909 -1.927 0.003 -0.002 0.115 S4 C9 #13 C8 15 1 1 0 111.191 3.794 0.030 0.062 0.217 C8 C9 #13 S4 1 1 15 0 111.191 3.794 0.022 0.029 0.139 S4 C9 #13 H11 15 1 5 0 109.671 0.062 0.030 0.001 0.255 H11 C9 #13 S4 5 1 15 0 109.671 0.062 0.000 0.000 0.018 S4 C9 #13 H12 15 1 5 0 106.543 -3.066 0.030 -0.058 0.255 H12 C9 #13 S4 5 1 15 0 106.543 -3.066 0.003 0.000 0.018 C8 C9 #13 H11 1 1 5 0 112.819 2.270 0.022 0.029 0.227 H11 C9 #13 C8 5 1 1 0 112.819 2.270 0.000 0.000 0.070 C8 C9 #13 H12 1 1 5 0 109.398 -1.151 0.022 -0.015 0.227 H12 C9 #13 C8 5 1 1 0 109.398 -1.151 0.003 -0.001 0.070 H11 C9 #13 H12 5 1 5 0 106.938 -1.898 0.000 0.000 0.115 H12 C9 #13 H11 5 1 5 0 106.938 -1.898 0.003 -0.002 0.115 S4 C10 #14 C4 15 1 63 0 112.178 1.582 0.027 0.053 0.500 C4 C10 #14 S4 63 1 15 0 112.178 1.582 0.024 0.029 0.300 S4 C10 #14 H13 15 1 5 0 108.344 -1.265 0.027 -0.022 0.255 H13 C10 #14 S4 5 1 15 0 108.344 -1.265 0.002 0.000 0.018 S4 C10 #14 H14 15 1 5 0 107.539 -2.070 0.027 -0.035 0.255 H14 C10 #14 S4 5 1 15 0 107.539 -2.070 0.003 0.000 0.018 C4 C10 #14 H13 63 1 5 0 112.462 1.995 0.024 0.036 0.300 H13 C10 #14 C4 5 1 63 0 112.462 1.995 0.002 0.001 0.100 C4 C10 #14 H14 63 1 5 0 109.167 -1.300 0.024 -0.024 0.300 H14 C10 #14 C4 5 1 63 0 109.167 -1.300 0.003 -0.001 0.100 H13 C10 #14 H14 5 1 5 0 106.902 -1.934 0.002 -0.001 0.115 H14 C10 #14 H13 5 1 5 0 106.902 -1.934 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2673 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 C5 #9 44 63 64 1 -1.392 0.002 0.050 S1 C1 C5 C2 #6 44 63 1 64 1.526 0.003 0.050 C2 C1 C5 S1 #1 64 63 1 44 -1.639 0.003 0.050 C1 C2 C3 H1 #15 63 64 64 5 2.934 0.001 0.006 C1 C2 H1 C3 #7 63 64 5 64 -3.255 0.001 0.006 C3 C2 H1 C1 #5 64 64 5 63 3.274 0.001 0.006 C2 C3 C4 H2 #16 64 64 63 5 4.164 0.002 0.006 C2 C3 H2 C4 #8 64 64 5 63 -4.676 0.003 0.006 C4 C3 H2 C2 #6 63 64 5 64 4.624 0.003 0.006 S1 C4 C3 C10 #14 44 63 64 1 0.636 0.000 0.050 S1 C4 C10 C3 #7 44 63 1 64 -0.687 0.001 0.050 C3 C4 C10 S1 #1 64 63 1 44 0.762 0.001 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0211 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 C2 #6 C3 44 63 64 64 0 -7.439 0.117 0.000 7.000 0.000 S1 C1 #5 C2 #6 H1 44 63 64 5 0 176.081 0.033 0.000 7.000 0.000 S1 C1 #5 C5 #9 S2 44 63 1 15 0 59.294 0.000 0.000 0.000 0.000 S1 C1 #5 C5 #9 H3 44 63 1 5 0 -62.403 0.000 0.000 0.000 0.000 S1 C1 #5 C5 #9 H4 44 63 1 5 0 -179.373 0.000 0.000 0.000 0.000 S1 C4 #8 C3 #7 C2 44 63 64 64 0 8.907 0.168 0.000 7.000 0.000 S1 C4 #8 C3 #7 H2 44 63 64 5 0 -176.082 0.033 0.000 7.000 0.000 S1 C4 #8 C10 #14 S4 44 63 1 15 0 -117.833 0.000 0.000 0.000 0.000 S1 C4 #8 C10 #14 H13 44 63 1 5 0 4.600 0.000 0.000 0.000 0.000 S1 C4 #8 C10 #14 H14 44 63 1 5 0 123.075 0.000 0.000 0.000 0.000 S2 C5 #9 C1 #5 C2 15 1 63 64 0 -122.630 0.000 0.000 0.000 0.000 S2 C6 #10 C7 #11 S3 15 1 1 15 0 171.926 0.001 -0.177 0.000 0.049 S2 C6 #10 C7 #11 H7 15 1 1 5 0 -69.762 0.225 1.142 -0.644 0.367 S2 C6 #10 C7 #11 H8 15 1 1 5 0 48.693 0.616 1.142 -0.644 0.367 S3 C7 #11 C6 #10 H5 15 1 1 5 0 48.049 0.631 1.142 -0.644 0.367 S3 C7 #11 C6 #10 H6 15 1 1 5 0 -70.744 0.214 1.142 -0.644 0.367 S3 C8 #12 C9 #13 S4 15 1 1 15 0 179.484 0.000 -0.177 0.000 0.049 S3 C8 #12 C9 #13 H11 15 1 1 5 0 55.787 0.456 1.142 -0.644 0.367 S3 C8 #12 C9 #13 H12 15 1 1 5 0 -63.111 0.319 1.142 -0.644 0.367 S4 C9 #13 C8 #12 H9 15 1 1 5 0 56.406 0.443 1.142 -0.644 0.367 S4 C9 #13 C8 #12 H10 15 1 1 5 0 -62.427 0.331 1.142 -0.644 0.367 S4 C10 #14 C4 #8 C3 15 1 63 64 0 63.048 0.000 0.000 0.000 0.000 C1 S1 #1 C4 #8 C3 63 44 63 64 0 -11.228 0.265 0.000 7.000 0.000 C1 S1 #1 C4 #8 C10 63 44 63 1 0 169.508 0.232 0.000 7.000 0.000 C1 C2 #6 C3 #7 C4 63 64 64 63 0 -0.946 0.002 0.000 7.000 0.000 C1 C2 #6 C3 #7 H2 63 64 64 5 0 -175.900 0.036 0.000 7.000 0.000 C1 C5 #9 S2 #2 C6 63 1 15 1 0 46.639 0.047 0.000 0.000 0.400 C2 C1 #5 S1 #1 C4 64 63 44 63 0 10.656 0.239 0.000 7.000 0.000 C2 C1 #5 C5 #9 H3 64 63 1 5 0 115.673 0.000 0.000 0.000 0.000 C2 C1 #5 C5 #9 H4 64 63 1 5 0 -1.296 0.000 0.000 0.000 0.000 C2 C3 #7 C4 #8 C10 64 64 63 1 0 -171.909 0.139 0.000 7.000 0.000 C3 C2 #6 C1 #5 C5 64 64 63 1 0 174.315 0.069 0.000 7.000 0.000 C3 C4 #8 C10 #14 H13 64 63 1 5 0 -174.519 0.000 0.000 0.000 0.000 C3 C4 #8 C10 #14 H14 64 63 1 5 0 -56.044 0.000 0.000 0.000 0.000 C4 S1 #1 C1 #5 C5 63 44 63 1 0 -170.977 0.172 0.000 7.000 0.000 C4 C3 #7 C2 #6 H1 63 64 64 5 0 175.514 0.043 0.000 7.000 0.000 C4 C10 #14 S4 #4 C9 63 1 15 1 0 61.228 0.000 0.000 0.000 0.400 C5 S2 #2 C6 #10 C7 1 15 1 1 0 -117.348 0.247 -1.047 0.170 0.398 C5 S2 #2 C6 #10 H5 1 15 1 5 0 7.520 1.564 1.143 -0.231 0.447 C5 S2 #2 C6 #10 H6 1 15 1 5 0 123.803 0.537 1.143 -0.231 0.447 C5 C1 #5 C2 #6 H1 1 63 64 5 0 -2.165 0.010 0.000 7.000 0.000 C6 S2 #2 C5 #9 H3 1 15 1 5 0 169.287 0.036 1.143 -0.231 0.447 C6 S2 #2 C5 #9 H4 1 15 1 5 0 -76.181 0.566 1.143 -0.231 0.447 C6 C7 #11 S3 #3 C8 1 1 15 1 0 -81.441 -0.322 -1.047 0.170 0.398 C7 S3 #3 C8 #12 C9 1 15 1 1 0 -78.330 -0.382 -1.047 0.170 0.398 C7 S3 #3 C8 #12 H9 1 15 1 5 0 47.056 0.886 1.143 -0.231 0.447 C7 S3 #3 C8 #12 H10 1 15 1 5 0 161.807 0.100 1.143 -0.231 0.447 C8 S3 #3 C7 #11 H7 1 15 1 5 0 158.704 0.134 1.143 -0.231 0.447 C8 S3 #3 C7 #11 H8 1 15 1 5 0 43.947 0.946 1.143 -0.231 0.447 C8 C9 #13 S4 #4 C10 1 1 15 1 0 -101.418 0.054 -1.047 0.170 0.398 C9 S4 #4 C10 #14 H13 1 15 1 5 0 -63.512 0.645 1.143 -0.231 0.447 C9 S4 #4 C10 #14 H14 1 15 1 5 0 -178.727 0.001 1.143 -0.231 0.447 C10 S4 #4 C9 #13 H11 1 15 1 5 0 24.055 1.347 1.143 -0.231 0.447 C10 S4 #4 C9 #13 H12 1 15 1 5 0 139.455 0.380 1.143 -0.231 0.447 C10 C4 #8 C3 #7 H2 1 63 64 5 0 3.101 0.020 0.000 7.000 0.000 H1 C2 #6 C3 #7 H2 5 64 64 5 0 0.559 0.001 0.000 7.000 0.000 H5 C6 #10 C7 #11 H7 5 1 1 5 0 166.361 -0.035 0.284 -1.386 0.314 H5 C6 #10 C7 #11 H8 5 1 1 5 0 -75.184 -1.070 0.284 -1.386 0.314 H6 C6 #10 C7 #11 H7 5 1 1 5 0 47.569 -0.485 0.284 -1.386 0.314 H6 C6 #10 C7 #11 H8 5 1 1 5 0 166.023 -0.036 0.284 -1.386 0.314 H9 C8 #12 C9 #13 H11 5 1 1 5 0 -67.291 -0.971 0.284 -1.386 0.314 H9 C8 #12 C9 #13 H12 5 1 1 5 0 173.811 -0.007 0.284 -1.386 0.314 H10 C8 #12 C9 #13 H11 5 1 1 5 0 173.876 -0.007 0.284 -1.386 0.314 H10 C8 #12 C9 #13 H12 5 1 1 5 0 54.978 -0.701 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 8.2898 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 27.930 10.593 41.121 -30.528 17.337 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 3.530 1.338 3.480 -2.142 2.560 4.369 0.268 S3 #3 S1 #1 4.879 -0.196 0.064 -0.260 2.479 4.369 0.268 S3 #3 S2 #2 4.440 -0.264 0.218 -0.482 11.736 4.369 0.268 S4 #4 S1 #1 4.087 -0.207 0.623 -0.830 2.216 4.369 0.268 S4 #4 S3 #3 4.467 -0.262 0.202 -0.464 11.666 4.369 0.268 C1 #5 S3 #3 4.892 -0.088 0.024 -0.112 4.328 4.286 0.134 C1 #5 S4 #4 4.917 -0.086 0.022 -0.108 4.305 4.286 0.134 C2 #6 S2 #2 3.952 -0.084 0.370 -0.454 4.294 4.286 0.134 C2 #6 S3 #3 5.165 -0.067 0.011 -0.078 4.393 4.286 0.134 C2 #6 S4 #4 4.601 -0.115 0.053 -0.168 4.927 4.286 0.134 C3 #7 S2 #2 4.935 -0.085 0.021 -0.106 4.597 4.286 0.134 C3 #7 S3 #3 5.168 -0.067 0.011 -0.078 4.391 4.286 0.134 C3 #7 S4 #4 3.419 0.833 1.992 -1.159 4.954 4.286 0.134 C4 #8 S2 #2 4.792 -0.097 0.031 -0.128 4.416 4.286 0.134 C4 #8 S3 #3 4.874 -0.090 0.025 -0.115 4.343 4.286 0.134 C5 #9 C3 #7 3.782 -0.047 0.170 -0.216 -3.997 4.075 0.067 C5 #9 C4 #8 3.929 -0.063 0.106 -0.169 -3.593 4.075 0.067 C6 #10 S1 #1 3.822 -0.066 0.393 -0.460 -1.578 4.180 0.128 C6 #10 C1 #5 3.129 0.752 1.490 -0.738 -2.523 4.075 0.067 C6 #10 C2 #6 3.806 -0.051 0.157 -0.208 -2.971 4.075 0.067 C6 #10 C3 #7 4.549 -0.049 0.016 -0.065 -2.491 4.075 0.067 C6 #10 C4 #8 4.517 -0.050 0.017 -0.068 -2.341 4.075 0.067 C7 #11 S1 #1 3.832 -0.071 0.381 -0.452 -1.574 4.180 0.128 C7 #11 S4 #4 5.005 -0.066 0.012 -0.078 -6.951 4.180 0.128 C7 #11 C1 #5 3.810 -0.051 0.155 -0.206 -2.770 4.075 0.067 C7 #11 C2 #6 4.526 -0.050 0.017 -0.067 -2.503 4.075 0.067 C7 #11 C4 #8 4.447 -0.054 0.021 -0.075 -2.378 4.075 0.067 C7 #11 C5 #9 3.880 -0.068 0.082 -0.149 5.975 3.938 0.068 C8 #12 S1 #1 4.108 -0.127 0.160 -0.287 -1.470 4.180 0.128 C8 #12 S2 #2 4.928 -0.072 0.015 -0.087 -7.058 4.180 0.128 C8 #12 C1 #5 4.269 -0.062 0.036 -0.098 -2.476 4.075 0.067 C8 #12 C2 #6 4.183 -0.065 0.047 -0.112 -2.706 4.075 0.067 C8 #12 C3 #7 3.775 -0.045 0.174 -0.219 -2.995 4.075 0.067 C8 #12 C4 #8 3.525 0.055 0.397 -0.342 -2.991 4.075 0.067 C8 #12 C6 #10 3.467 0.018 0.328 -0.311 3.746 3.938 0.068 C9 #13 S1 #1 3.862 -0.083 0.346 -0.429 -1.562 4.180 0.128 C9 #13 C1 #5 4.615 -0.046 0.013 -0.059 -2.292 4.075 0.067 C9 #13 C2 #6 4.671 -0.043 0.011 -0.054 -2.426 4.075 0.067 C9 #13 C3 #7 3.943 -0.064 0.101 -0.165 -2.869 4.075 0.067 C9 #13 C4 #8 3.205 0.523 1.155 -0.632 -2.464 4.075 0.067 C9 #13 C6 #10 4.389 -0.050 0.017 -0.067 3.958 3.938 0.068 C9 #13 C7 #11 3.427 0.041 0.376 -0.335 3.789 3.938 0.068 C10 #14 C1 #5 3.918 -0.062 0.110 -0.172 -3.603 4.075 0.067 C10 #14 C2 #6 3.779 -0.046 0.172 -0.218 -4.001 4.075 0.067 C10 #14 C8 #12 3.708 -0.056 0.145 -0.201 6.249 3.938 0.068 H1 #15 S1 #1 3.603 -0.025 0.132 -0.157 -0.818 3.929 0.044 H1 #15 S2 #2 4.332 -0.034 0.012 -0.047 -5.228 3.929 0.044 H1 #15 C4 #8 3.352 0.004 0.114 -0.110 -1.537 3.793 0.025 H1 #15 C5 #9 2.908 0.140 0.364 -0.224 5.179 3.599 0.028 H2 #16 S1 #1 3.604 -0.025 0.131 -0.156 -0.818 3.929 0.044 H2 #16 S4 #4 3.410 0.031 0.255 -0.224 -6.621 3.929 0.044 H2 #16 C1 #5 3.359 0.003 0.111 -0.109 -1.534 3.793 0.025 H2 #16 C10 #14 2.926 0.124 0.339 -0.215 5.146 3.599 0.028 H2 #16 H1 #15 2.642 0.000 0.092 -0.092 2.081 2.970 0.022 H3 #17 S1 #1 3.070 0.388 0.828 -0.441 0.000 3.929 0.044 H3 #17 C2 #6 3.252 0.029 0.162 -0.134 0.000 3.793 0.025 H3 #17 C6 #10 3.800 -0.025 0.014 -0.039 0.000 3.599 0.028 H4 #18 S1 #1 3.724 -0.039 0.088 -0.126 0.000 3.929 0.044 H4 #18 C2 #6 2.716 0.674 1.100 -0.425 0.000 3.793 0.025 H4 #18 C6 #10 3.133 0.017 0.155 -0.138 0.000 3.599 0.028 H4 #18 H1 #15 2.604 0.008 0.110 -0.102 0.000 2.970 0.022 H5 #19 S1 #1 3.613 -0.026 0.128 -0.154 0.000 3.929 0.044 H5 #19 S3 #3 2.935 0.730 1.318 -0.588 0.000 3.929 0.044 H5 #19 C1 #5 2.662 0.844 1.327 -0.483 0.000 3.793 0.025 H5 #19 C2 #6 2.982 0.195 0.429 -0.234 0.000 3.793 0.025 H5 #19 C3 #7 3.736 -0.024 0.030 -0.054 0.000 3.793 0.025 H5 #19 C4 #8 3.968 -0.023 0.014 -0.037 0.000 3.793 0.025 H5 #19 C5 #9 2.715 0.405 0.753 -0.348 0.000 3.599 0.028 H5 #19 C8 #12 3.079 0.036 0.191 -0.155 0.000 3.599 0.028 H5 #19 H4 #18 2.820 -0.019 0.042 -0.061 0.000 2.970 0.022 H6 #20 S3 #3 3.086 0.359 0.785 -0.427 0.000 3.929 0.044 H6 #20 C5 #9 3.577 -0.028 0.030 -0.058 0.000 3.599 0.028 H7 #21 S2 #2 3.017 0.501 0.994 -0.492 0.000 3.929 0.044 H7 #21 C8 #12 3.741 -0.027 0.017 -0.044 0.000 3.599 0.028 H7 #21 H5 #19 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H7 #21 H6 #20 2.410 0.100 0.267 -0.168 0.000 2.970 0.022 H8 #22 S1 #1 3.023 0.489 0.976 -0.487 0.000 3.929 0.044 H8 #22 S2 #2 2.877 0.939 1.607 -0.668 0.000 3.929 0.044 H8 #22 C1 #5 3.437 -0.009 0.084 -0.093 0.000 3.793 0.025 H8 #22 C4 #8 3.747 -0.025 0.029 -0.053 0.000 3.793 0.025 H8 #22 C5 #9 3.741 -0.027 0.017 -0.044 0.000 3.599 0.028 H8 #22 C8 #12 2.816 0.240 0.516 -0.276 0.000 3.599 0.028 H8 #22 C9 #13 2.953 0.104 0.307 -0.203 0.000 3.599 0.028 H8 #22 H5 #19 2.670 -0.005 0.081 -0.086 0.000 2.970 0.022 H8 #22 H6 #20 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H9 #23 S1 #1 3.502 -0.002 0.186 -0.188 0.000 3.929 0.044 H9 #23 S2 #2 4.366 -0.033 0.011 -0.045 0.000 3.929 0.044 H9 #23 S4 #4 2.978 0.602 1.138 -0.536 0.000 3.929 0.044 H9 #23 C1 #5 3.359 0.003 0.111 -0.109 0.000 3.793 0.025 H9 #23 C2 #6 3.139 0.076 0.244 -0.168 0.000 3.793 0.025 H9 #23 C3 #7 2.876 0.331 0.626 -0.295 0.000 3.793 0.025 H9 #23 C4 #8 2.898 0.297 0.578 -0.281 0.000 3.793 0.025 H9 #23 C6 #10 3.020 0.063 0.238 -0.176 0.000 3.599 0.028 H9 #23 C7 #11 2.839 0.211 0.472 -0.262 0.000 3.599 0.028 H9 #23 C10 #14 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H9 #23 H5 #19 2.363 0.141 0.332 -0.190 0.000 2.970 0.022 H9 #23 H8 #22 2.833 -0.020 0.039 -0.059 0.000 2.970 0.022 H10 #24 S4 #4 2.984 0.586 1.115 -0.529 0.000 3.929 0.044 H10 #24 C7 #11 3.748 -0.026 0.017 -0.043 0.000 3.599 0.028 H11 #25 S1 #1 3.221 0.168 0.492 -0.324 0.000 3.929 0.044 H11 #25 S3 #3 3.001 0.541 1.050 -0.510 0.000 3.929 0.044 H11 #25 C3 #7 4.002 -0.022 0.012 -0.035 0.000 3.793 0.025 H11 #25 C4 #8 3.005 0.172 0.395 -0.223 0.000 3.793 0.025 H11 #25 C7 #11 3.049 0.048 0.213 -0.165 0.000 3.599 0.028 H11 #25 C10 #14 2.720 0.394 0.738 -0.344 0.000 3.599 0.028 H11 #25 H8 #22 2.290 0.229 0.462 -0.233 0.000 2.970 0.022 H11 #25 H9 #23 2.624 0.004 0.100 -0.097 0.000 2.970 0.022 H11 #25 H10 #24 3.087 -0.020 0.013 -0.033 0.000 2.970 0.022 H12 #26 S3 #3 3.014 0.510 1.007 -0.497 0.000 3.929 0.044 H12 #26 C10 #14 3.663 -0.028 0.022 -0.050 0.000 3.599 0.028 H12 #26 H9 #23 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H12 #26 H10 #24 2.453 0.070 0.219 -0.150 0.000 2.970 0.022 H13 #27 S1 #1 2.815 1.213 1.981 -0.767 0.000 3.929 0.044 H13 #27 C3 #7 3.474 -0.013 0.074 -0.087 0.000 3.793 0.025 H13 #27 C9 #13 3.002 0.072 0.255 -0.183 0.000 3.599 0.028 H13 #27 H11 #25 2.561 0.020 0.133 -0.113 0.000 2.970 0.022 H14 #28 S1 #1 3.509 -0.004 0.182 -0.186 0.000 3.929 0.044 H14 #28 C3 #7 2.895 0.302 0.585 -0.283 0.000 3.793 0.025 H14 #28 C9 #13 3.793 -0.026 0.014 -0.040 0.000 3.599 0.028 H14 #28 H2 #16 2.950 -0.022 0.024 -0.045 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIMETHYL 3-OXOTRICYCLO(2.1.0.0-2,5-)PENTANE-1,5-DICARBOXYLA 981051415 New Structure Name/Conformational Index: GIHZEC RING 1 HAS 3 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 IS A 3-MEMBERED RING SUBRING 3 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CR O2 #2 O=CO O3 #3 OC=O O4 #4 O=CO O5 #5 OC=O C1 #6 CR3R C2 #7 CR3R C3 #8 CR3R C4 #9 CR3R C5 #10 C=OR C6 #11 COO C7 #12 CR C8 #13 COO C9 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 O3 #3 6 O4 #4 7 O5 #5 6 C1 #6 22 C2 #7 22 C3 #8 22 C4 #9 22 C5 #10 3 C6 #11 3 C7 #12 1 C8 #13 3 C9 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 O3 #3 -0.430 O4 #4 -0.570 O5 #5 -0.430 C1 #6 0.000 C2 #7 0.000 C3 #8 -0.100 C4 #9 -0.100 C5 #10 0.570 C6 #11 0.720 C7 #12 0.280 C8 #13 0.720 C9 #14 0.280 H1 #15 0.100 H2 #16 0.100 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 18.85084 Bond Stretching 1.18667 Angle Bending 52.31781 Out-of-Plane Bending 0.01360 Stretch-Bend -2.10242 Bond Torsion Rotatable Bonds 3.31918 Ring Bonds 6.79730 Total Torsion 10.11648 Nonbonded vdW Repulsion 26.61016 vdW Attraction -17.74497 Net vdW 8.86519 Electrostatic -51.54648 RMS gradient = 3.93E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C5 #10 7 3 0 1.209 1.222 -0.013 0.162 12.950 O2 #2 C6 #11 7 3 0 1.220 1.222 -0.002 0.003 12.950 O3 #3 C6 #11 6 3 0 1.358 1.355 0.003 0.005 5.801 O3 #3 C7 #12 6 1 0 1.428 1.418 0.010 0.037 5.047 O4 #4 C8 #13 7 3 0 1.220 1.222 -0.002 0.003 12.950 O5 #5 C8 #13 6 3 0 1.357 1.355 0.002 0.002 5.801 O5 #5 C9 #14 6 1 0 1.428 1.418 0.010 0.035 5.047 C1 #6 C2 #7 22 22 0 1.516 1.499 0.017 0.083 3.969 C1 #6 C3 #8 22 22 0 1.483 1.499 -0.016 0.071 3.969 C1 #6 C4 #9 22 22 0 1.483 1.499 -0.016 0.078 3.969 C1 #6 C6 #11 22 3 0 1.447 1.465 -0.018 0.112 4.593 C2 #7 C3 #8 22 22 0 1.482 1.499 -0.017 0.082 3.969 C2 #7 C4 #9 22 22 0 1.483 1.499 -0.016 0.079 3.969 C2 #7 C8 #13 22 3 0 1.446 1.465 -0.019 0.126 4.593 C3 #8 C5 #10 22 3 0 1.465 1.465 0.000 0.000 4.593 C3 #8 H1 #15 22 5 0 1.062 1.082 -0.020 0.149 5.191 C4 #9 C5 #10 22 3 0 1.466 1.465 0.001 0.000 4.593 C4 #9 H2 #16 22 5 0 1.062 1.082 -0.020 0.155 5.191 C7 #12 H3 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #12 H4 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #12 H5 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #14 H6 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #14 H7 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #14 H8 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.1867 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C6 O3 #3 C7 3 6 1 0 113.720 108.055 5.665 0.624 0.923 C8 O5 #5 C9 3 6 1 0 113.808 108.055 5.753 0.643 0.923 C2 C1 #6 C3 22 22 22 3 59.212 60.000 -0.788 0.002 0.171 C2 C1 #6 C4 22 22 22 3 59.244 60.000 -0.756 0.002 0.171 C2 C1 #6 C6 22 22 3 0 117.291 119.252 -1.961 0.074 0.861 C3 C1 #6 C4 22 22 22 4 84.079 91.653 -7.574 1.622 1.225 C3 C1 #6 C6 22 22 3 0 134.585 119.252 15.333 3.963 0.861 C4 C1 #6 C6 22 22 3 0 136.377 119.252 17.125 4.873 0.861 C1 C2 #7 C3 22 22 22 3 59.291 60.000 -0.709 0.002 0.171 C1 C2 #7 C4 22 22 22 3 59.249 60.000 -0.751 0.002 0.171 C1 C2 #7 C8 22 22 3 0 117.229 119.252 -2.023 0.078 0.861 C3 C2 #7 C4 22 22 22 4 84.124 91.653 -7.529 1.602 1.225 C3 C2 #7 C8 22 22 3 0 135.250 119.252 15.998 4.291 0.861 C4 C2 #7 C8 22 22 3 0 135.661 119.252 16.409 4.500 0.861 C1 C3 #8 C2 22 22 22 3 61.497 60.000 1.497 0.008 0.171 C1 C3 #8 C5 22 22 3 4 86.671 93.287 -6.616 1.201 1.196 C1 C3 #8 H1 22 22 5 0 129.632 117.875 11.757 1.622 0.583 C2 C3 #8 C5 22 22 3 4 86.714 93.287 -6.573 1.185 1.196 C2 C3 #8 H1 22 22 5 0 130.267 117.875 12.392 1.793 0.583 C5 C3 #8 H1 3 22 5 0 135.502 116.738 18.764 3.749 0.559 C1 C4 #9 C2 22 22 22 3 61.508 60.000 1.508 0.008 0.171 C1 C4 #9 C5 22 22 3 4 86.667 93.287 -6.620 1.202 1.196 C1 C4 #9 H2 22 22 5 0 130.248 117.875 12.373 1.787 0.583 C2 C4 #9 C5 22 22 3 4 86.668 93.287 -6.619 1.202 1.196 C2 C4 #9 H2 22 22 5 0 130.105 117.875 12.230 1.748 0.583 C5 C4 #9 H2 3 22 5 0 135.227 116.738 18.489 3.648 0.559 O1 C5 #10 C3 7 3 22 0 137.520 121.851 15.669 5.239 1.093 O1 C5 #10 C4 7 3 22 0 137.154 121.851 15.303 5.012 1.093 C3 C5 #10 C4 22 3 22 4 85.323 83.915 1.408 0.064 1.496 O2 C6 #11 O3 7 3 6 0 126.234 124.425 1.809 0.082 1.155 O2 C6 #11 C1 7 3 22 0 121.872 121.851 0.021 0.000 1.093 O3 C6 #11 C1 6 3 22 0 111.884 110.826 1.058 0.031 1.276 O3 C7 #12 H3 6 1 5 0 108.030 108.577 -0.547 0.005 0.781 O3 C7 #12 H4 6 1 5 0 110.509 108.577 1.932 0.063 0.781 O3 C7 #12 H5 6 1 5 0 110.487 108.577 1.910 0.062 0.781 H3 C7 #12 H4 5 1 5 0 108.483 108.836 -0.353 0.001 0.516 H3 C7 #12 H5 5 1 5 0 108.424 108.836 -0.412 0.002 0.516 H4 C7 #12 H5 5 1 5 0 110.819 108.836 1.983 0.044 0.516 O4 C8 #13 O5 7 3 6 0 126.318 124.425 1.893 0.090 1.155 O4 C8 #13 C2 7 3 22 0 122.205 121.851 0.354 0.003 1.093 O5 C8 #13 C2 6 3 22 0 111.475 110.826 0.649 0.012 1.276 O5 C9 #14 H6 6 1 5 0 110.517 108.577 1.940 0.064 0.781 O5 C9 #14 H7 6 1 5 0 108.050 108.577 -0.527 0.005 0.781 O5 C9 #14 H8 6 1 5 0 110.471 108.577 1.894 0.061 0.781 H6 C9 #14 H7 5 1 5 0 108.476 108.836 -0.360 0.001 0.516 H6 C9 #14 H8 5 1 5 0 110.794 108.836 1.958 0.043 0.516 H7 C9 #14 H8 5 1 5 0 108.443 108.836 -0.393 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 52.3178 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C6 O3 #3 C7 3 6 1 0 113.720 5.665 0.003 0.012 0.252 C7 O3 #3 C6 1 6 3 0 113.720 5.665 0.010 -0.022 -0.153 C8 O5 #5 C9 3 6 1 0 113.808 5.753 0.002 0.008 0.252 C9 O5 #5 C8 1 6 3 0 113.808 5.753 0.010 -0.022 -0.153 C2 C1 #6 C6 22 22 3 0 117.291 -1.961 0.017 -0.026 0.300 C6 C1 #6 C2 3 22 22 0 117.291 -1.961 -0.018 0.027 0.300 C3 C1 #6 C4 22 22 22 4 84.079 -7.574 -0.016 0.088 0.300 C4 C1 #6 C3 22 22 22 4 84.079 -7.574 -0.016 0.093 0.300 C3 C1 #6 C6 22 22 3 0 134.585 15.333 -0.016 -0.179 0.300 C6 C1 #6 C3 3 22 22 0 134.585 15.333 -0.018 -0.209 0.300 C4 C1 #6 C6 22 22 3 0 136.377 17.125 -0.016 -0.210 0.300 C6 C1 #6 C4 3 22 22 0 136.377 17.125 -0.018 -0.234 0.300 C1 C2 #7 C8 22 22 3 0 117.229 -2.023 0.017 -0.026 0.300 C8 C2 #7 C1 3 22 22 0 117.229 -2.023 -0.019 0.029 0.300 C3 C2 #7 C4 22 22 22 4 84.124 -7.529 -0.017 0.095 0.300 C4 C2 #7 C3 22 22 22 4 84.124 -7.529 -0.016 0.093 0.300 C3 C2 #7 C8 22 22 3 0 135.250 15.998 -0.017 -0.201 0.300 C8 C2 #7 C3 3 22 22 0 135.250 15.998 -0.019 -0.231 0.300 C4 C2 #7 C8 22 22 3 0 135.661 16.409 -0.016 -0.202 0.300 C8 C2 #7 C4 3 22 22 0 135.661 16.409 -0.019 -0.237 0.300 C1 C3 #8 C5 22 22 3 4 86.671 -6.616 -0.016 0.077 0.300 C5 C3 #8 C1 3 22 22 4 86.671 -6.616 0.000 0.000 0.300 C1 C3 #8 H1 22 22 5 0 129.632 11.757 -0.016 -0.049 0.108 H1 C3 #8 C1 5 22 22 0 129.632 11.757 -0.020 -0.105 0.181 C2 C3 #8 C5 22 22 3 4 86.714 -6.573 -0.017 0.083 0.300 C5 C3 #8 C2 3 22 22 4 86.714 -6.573 0.000 0.000 0.300 C2 C3 #8 H1 22 22 5 0 130.267 12.392 -0.017 -0.056 0.108 H1 C3 #8 C2 5 22 22 0 130.267 12.392 -0.020 -0.110 0.181 C5 C3 #8 H1 3 22 5 0 135.502 18.764 0.000 0.001 0.300 H1 C3 #8 C5 5 22 3 0 135.502 18.764 -0.020 -0.092 0.100 C1 C4 #9 C5 22 22 3 4 86.667 -6.620 -0.016 0.081 0.300 C5 C4 #9 C1 3 22 22 4 86.667 -6.620 0.001 -0.005 0.300 C1 C4 #9 H2 22 22 5 0 130.248 12.373 -0.016 -0.055 0.108 H2 C4 #9 C1 5 22 22 0 130.248 12.373 -0.020 -0.112 0.181 C2 C4 #9 C5 22 22 3 4 86.668 -6.619 -0.016 0.082 0.300 C5 C4 #9 C2 3 22 22 4 86.668 -6.619 0.001 -0.005 0.300 C2 C4 #9 H2 22 22 5 0 130.105 12.230 -0.016 -0.054 0.108 H2 C4 #9 C2 5 22 22 0 130.105 12.230 -0.020 -0.111 0.181 C5 C4 #9 H2 3 22 5 0 135.227 18.489 0.001 0.014 0.300 H2 C4 #9 C5 5 22 3 0 135.227 18.489 -0.020 -0.093 0.100 O1 C5 #10 C3 7 3 22 0 137.520 15.669 -0.013 -0.154 0.300 C3 C5 #10 O1 22 3 7 0 137.520 15.669 0.000 0.001 0.300 O1 C5 #10 C4 7 3 22 0 137.154 15.303 -0.013 -0.150 0.300 C4 C5 #10 O1 22 3 7 0 137.154 15.303 0.001 0.012 0.300 C3 C5 #10 C4 22 3 22 4 85.323 1.408 0.000 0.000 0.300 C4 C5 #10 C3 22 3 22 4 85.323 1.408 0.001 0.001 0.300 O2 C6 #11 O3 7 3 6 0 126.234 1.809 -0.002 -0.005 0.578 O3 C6 #11 O2 6 3 7 0 126.234 1.809 0.003 0.008 0.494 O2 C6 #11 C1 7 3 22 0 121.872 0.021 -0.002 0.000 0.300 C1 C6 #11 O2 22 3 7 0 121.872 0.021 -0.018 0.000 0.300 O3 C6 #11 C1 6 3 22 0 111.884 1.058 0.003 0.003 0.300 C1 C6 #11 O3 22 3 6 0 111.884 1.058 -0.018 -0.014 0.300 O3 C7 #12 H3 6 1 5 0 108.030 -0.547 0.010 -0.006 0.436 H3 C7 #12 O3 5 1 6 0 108.030 -0.547 0.000 0.000 0.013 O3 C7 #12 H4 6 1 5 0 110.509 1.932 0.010 0.021 0.436 H4 C7 #12 O3 5 1 6 0 110.509 1.932 0.001 0.000 0.013 O3 C7 #12 H5 6 1 5 0 110.487 1.910 0.010 0.021 0.436 H5 C7 #12 O3 5 1 6 0 110.487 1.910 0.002 0.000 0.013 H3 C7 #12 H4 5 1 5 0 108.483 -0.353 0.000 0.000 0.115 H4 C7 #12 H3 5 1 5 0 108.483 -0.353 0.001 0.000 0.115 H3 C7 #12 H5 5 1 5 0 108.424 -0.412 0.000 0.000 0.115 H5 C7 #12 H3 5 1 5 0 108.424 -0.412 0.002 0.000 0.115 H4 C7 #12 H5 5 1 5 0 110.819 1.983 0.001 0.001 0.115 H5 C7 #12 H4 5 1 5 0 110.819 1.983 0.002 0.001 0.115 O4 C8 #13 O5 7 3 6 0 126.318 1.893 -0.002 -0.005 0.578 O5 C8 #13 O4 6 3 7 0 126.318 1.893 0.002 0.005 0.494 O4 C8 #13 C2 7 3 22 0 122.205 0.354 -0.002 0.000 0.300 C2 C8 #13 O4 22 3 7 0 122.205 0.354 -0.019 -0.005 0.300 O5 C8 #13 C2 6 3 22 0 111.475 0.649 0.002 0.001 0.300 C2 C8 #13 O5 22 3 6 0 111.475 0.649 -0.019 -0.009 0.300 O5 C9 #14 H6 6 1 5 0 110.517 1.940 0.010 0.021 0.436 H6 C9 #14 O5 5 1 6 0 110.517 1.940 0.002 0.000 0.013 O5 C9 #14 H7 6 1 5 0 108.050 -0.527 0.010 -0.006 0.436 H7 C9 #14 O5 5 1 6 0 108.050 -0.527 0.000 0.000 0.013 O5 C9 #14 H8 6 1 5 0 110.471 1.894 0.010 0.021 0.436 H8 C9 #14 O5 5 1 6 0 110.471 1.894 0.002 0.000 0.013 H6 C9 #14 H7 5 1 5 0 108.476 -0.360 0.002 0.000 0.115 H7 C9 #14 H6 5 1 5 0 108.476 -0.360 0.000 0.000 0.115 H6 C9 #14 H8 5 1 5 0 110.794 1.958 0.002 0.001 0.115 H8 C9 #14 H6 5 1 5 0 110.794 1.958 0.002 0.001 0.115 H7 C9 #14 H8 5 1 5 0 108.443 -0.393 0.000 0.000 0.115 H8 C9 #14 H7 5 1 5 0 108.443 -0.393 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.1024 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C5 C3 C4 #9 7 3 22 22 -0.591 0.001 0.130 O1 C5 C4 C3 #8 7 3 22 22 0.587 0.001 0.130 C3 C5 C4 O1 #1 22 3 22 7 -0.400 0.000 0.130 O2 C6 O3 C1 #6 7 3 6 22 1.104 0.003 0.130 O2 C6 C1 O3 #3 7 3 22 6 -1.048 0.003 0.130 O3 C6 C1 O2 #2 6 3 22 7 0.960 0.003 0.130 O4 C8 O5 C2 #7 7 3 6 22 -0.506 0.001 0.130 O4 C8 C2 O5 #5 7 3 22 6 0.481 0.001 0.130 O5 C8 C2 O4 #4 6 3 22 7 -0.438 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0136 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C5 #10 C3 #8 C1 7 3 22 22 0 -149.753 0.304 0.000 0.400 0.400 O1 C5 #10 C3 #8 C2 7 3 22 22 0 148.637 0.323 0.000 0.400 0.400 O1 C5 #10 C3 #8 H1 7 3 22 5 0 -1.278 0.400 0.000 0.400 0.400 O1 C5 #10 C4 #9 C1 7 3 22 22 0 149.730 0.304 0.000 0.400 0.400 O1 C5 #10 C4 #9 C2 7 3 22 22 0 -148.647 0.322 0.000 0.400 0.400 O1 C5 #10 C4 #9 H2 7 3 22 5 0 0.392 0.400 0.000 0.400 0.400 O2 C6 #11 O3 #3 C7 7 3 6 1 0 1.374 -0.248 0.682 7.184 -0.935 O2 C6 #11 C1 #6 C2 7 3 22 22 0 -104.265 0.712 0.000 0.400 0.400 O2 C6 #11 C1 #6 C3 7 3 22 22 0 -31.734 0.293 0.000 0.400 0.400 O2 C6 #11 C1 #6 C4 7 3 22 22 0 -177.244 0.003 0.000 0.400 0.400 O3 C6 #11 C1 #6 C2 6 3 22 22 0 76.865 0.000 0.000 0.000 0.000 O3 C6 #11 C1 #6 C3 6 3 22 22 0 149.396 0.000 0.000 0.000 0.000 O3 C6 #11 C1 #6 C4 6 3 22 22 0 3.886 0.000 0.000 0.000 0.000 O4 C8 #13 O5 #5 C9 7 3 6 1 0 -0.813 -0.251 0.682 7.184 -0.935 O4 C8 #13 C2 #7 C1 7 3 22 22 0 81.768 0.508 0.000 0.400 0.400 O4 C8 #13 C2 #7 C3 7 3 22 22 0 9.028 0.388 0.000 0.400 0.400 O4 C8 #13 C2 #7 C4 7 3 22 22 0 154.539 0.227 0.000 0.400 0.400 O5 C8 #13 C2 #7 C1 6 3 22 22 0 -98.750 0.000 0.000 0.000 0.000 O5 C8 #13 C2 #7 C3 6 3 22 22 0 -171.490 0.000 0.000 0.000 0.000 O5 C8 #13 C2 #7 C4 6 3 22 22 0 -25.979 0.000 0.000 0.000 0.000 C1 C2 #7 C3 #8 C5 22 22 22 3 0 87.994 0.106 0.000 0.000 0.236 C1 C2 #7 C3 #8 H1 22 22 22 5 0 -119.423 0.236 0.000 0.000 0.236 C1 C2 #7 C4 #9 C5 22 22 22 3 0 -88.013 0.106 0.000 0.000 0.236 C1 C2 #7 C4 #9 H2 22 22 22 5 0 120.263 0.236 0.000 0.000 0.236 C1 C3 #8 C2 #7 C4 22 22 22 22 0 -57.540 0.001 0.000 0.000 0.236 C1 C3 #8 C2 #7 C8 22 22 22 3 0 99.017 0.172 0.000 0.000 0.236 C1 C3 #8 C5 #10 C4 22 22 3 22 4 30.840 0.000 0.000 0.000 0.000 C1 C4 #9 C2 #7 C3 22 22 22 22 0 57.579 0.001 0.000 0.000 0.236 C1 C4 #9 C2 #7 C8 22 22 22 3 0 -98.796 0.170 0.000 0.000 0.236 C1 C4 #9 C5 #10 C3 22 22 3 22 4 -30.858 0.000 0.000 0.000 0.000 C1 C6 #11 O3 #3 C7 22 3 6 1 0 -179.815 0.000 0.000 5.500 0.000 C2 C1 #6 C3 #8 C5 22 22 22 3 0 -88.066 0.106 0.000 0.000 0.236 C2 C1 #6 C3 #8 H1 22 22 22 5 0 120.349 0.236 0.000 0.000 0.236 C2 C1 #6 C4 #9 C5 22 22 22 3 0 88.015 0.106 0.000 0.000 0.236 C2 C1 #6 C4 #9 H2 22 22 22 5 0 -120.057 0.236 0.000 0.000 0.236 C2 C3 #8 C1 #6 C4 22 22 22 22 0 57.542 0.001 0.000 0.000 0.236 C2 C3 #8 C1 #6 C6 22 22 22 3 0 -99.331 0.173 0.000 0.000 0.236 C2 C3 #8 C5 #10 C4 22 22 3 22 4 -30.771 0.000 0.000 0.000 0.000 C2 C4 #9 C1 #6 C3 22 22 22 22 0 -57.513 0.001 0.000 0.000 0.236 C2 C4 #9 C1 #6 C6 22 22 22 3 0 98.567 0.169 0.000 0.000 0.236 C2 C4 #9 C5 #10 C3 22 22 3 22 4 30.765 0.000 0.000 0.000 0.000 C2 C8 #13 O5 #5 C9 22 3 6 1 0 179.731 0.000 0.000 5.500 0.000 C3 C1 #6 C2 #7 C4 22 22 22 22 0 102.406 0.189 0.000 0.000 0.236 C3 C1 #6 C2 #7 C8 22 22 22 3 0 -128.559 0.224 0.000 0.000 0.236 C3 C1 #6 C4 #9 C5 22 22 22 3 4 30.502 0.115 0.000 0.000 0.236 C3 C1 #6 C4 #9 H2 22 22 22 5 0 -177.569 0.001 0.000 0.000 0.236 C3 C2 #7 C1 #6 C4 22 22 22 22 0 -102.406 0.189 0.000 0.000 0.236 C3 C2 #7 C1 #6 C6 22 22 22 3 0 127.739 0.226 0.000 0.000 0.236 C3 C2 #7 C4 #9 C5 22 22 22 3 4 -30.434 0.115 0.000 0.000 0.236 C3 C2 #7 C4 #9 H2 22 22 22 5 0 177.842 0.001 0.000 0.000 0.236 C3 C5 #10 C4 #9 H2 22 3 22 5 0 179.803 0.000 0.000 0.000 0.000 C4 C1 #6 C2 #7 C8 22 22 22 3 0 129.035 0.223 0.000 0.000 0.236 C4 C1 #6 C3 #8 C5 22 22 22 3 4 -30.523 0.115 0.000 0.000 0.236 C4 C1 #6 C3 #8 H1 22 22 22 5 0 177.891 0.001 0.000 0.000 0.236 C4 C2 #7 C1 #6 C6 22 22 22 3 0 -129.855 0.221 0.000 0.000 0.236 C4 C2 #7 C3 #8 C5 22 22 22 3 4 30.454 0.115 0.000 0.000 0.236 C4 C2 #7 C3 #8 H1 22 22 22 5 0 -176.963 0.001 0.000 0.000 0.236 C4 C5 #10 C3 #8 H1 22 3 22 5 0 179.315 0.000 0.000 0.000 0.000 C5 C3 #8 C1 #6 C6 3 22 22 3 0 172.604 0.009 0.000 0.000 0.236 C5 C3 #8 C2 #7 C8 3 22 22 3 0 -172.989 0.008 0.000 0.000 0.236 C5 C4 #9 C1 #6 C6 3 22 22 3 0 -173.418 0.007 0.000 0.000 0.236 C5 C4 #9 C2 #7 C8 3 22 22 3 0 173.191 0.007 0.000 0.000 0.236 C6 O3 #3 C7 #12 H3 3 6 1 5 0 179.406 0.000 0.572 0.000 -0.304 C6 O3 #3 C7 #12 H4 3 6 1 5 0 -62.059 0.419 0.572 0.000 -0.304 C6 O3 #3 C7 #12 H5 3 6 1 5 0 60.955 0.425 0.572 0.000 -0.304 C6 C1 #6 C2 #7 C8 3 22 22 3 0 -0.820 0.236 0.000 0.000 0.236 C6 C1 #6 C3 #8 H1 3 22 22 5 0 21.018 0.171 0.000 0.000 0.236 C6 C1 #6 C4 #9 H2 3 22 22 5 0 -21.490 0.169 0.000 0.000 0.236 C8 O5 #5 C9 #14 H6 3 6 1 5 0 61.730 0.421 0.572 0.000 -0.304 C8 O5 #5 C9 #14 H7 3 6 1 5 0 -179.726 0.000 0.572 0.000 -0.304 C8 O5 #5 C9 #14 H8 3 6 1 5 0 -61.247 0.423 0.572 0.000 -0.304 C8 C2 #7 C3 #8 H1 3 22 22 5 0 -20.406 0.175 0.000 0.000 0.236 C8 C2 #7 C4 #9 H2 3 22 22 5 0 21.468 0.169 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 10.1165 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -39.362 8.865 26.610 -17.745 -51.546 3.319 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O4 #4 O2 #2 3.536 -0.076 0.065 -0.141 30.089 3.493 0.076 O4 #4 O3 #3 3.722 -0.069 0.038 -0.107 21.579 3.526 0.076 O5 #5 O3 #3 3.227 -0.030 0.259 -0.289 18.738 3.558 0.076 C1 #6 O1 #1 3.179 0.135 0.537 -0.402 0.000 3.776 0.066 C1 #6 O4 #4 3.205 0.107 0.489 -0.382 0.000 3.776 0.066 C1 #6 O5 #5 3.299 0.046 0.383 -0.337 0.000 3.799 0.067 C2 #7 O1 #1 3.175 0.139 0.544 -0.405 0.000 3.776 0.066 C2 #7 O2 #2 3.368 -0.004 0.272 -0.277 0.000 3.776 0.066 C2 #7 O3 #3 3.106 0.267 0.764 -0.497 0.000 3.799 0.067 C3 #8 O2 #2 3.184 0.128 0.526 -0.398 4.389 3.776 0.066 C3 #8 O3 #3 3.737 -0.067 0.083 -0.150 2.828 3.799 0.067 C3 #8 O4 #4 3.153 0.165 0.589 -0.424 4.432 3.776 0.066 C3 #8 O5 #5 3.777 -0.067 0.072 -0.140 2.799 3.799 0.067 C4 #9 O2 #2 3.775 -0.066 0.066 -0.131 3.711 3.776 0.066 C4 #9 O3 #3 3.037 0.405 0.979 -0.574 3.469 3.799 0.067 C4 #9 O4 #4 3.746 -0.066 0.073 -0.138 3.739 3.776 0.066 C4 #9 O5 #5 3.055 0.364 0.917 -0.552 3.449 3.799 0.067 C5 #10 O2 #2 4.219 -0.048 0.015 -0.063 -25.272 3.776 0.066 C5 #10 O3 #3 4.191 -0.052 0.019 -0.071 -19.193 3.799 0.067 C5 #10 O4 #4 4.247 -0.046 0.014 -0.061 -25.106 3.776 0.066 C5 #10 O5 #5 4.153 -0.054 0.021 -0.075 -19.367 3.799 0.067 C6 #11 O4 #4 3.235 0.079 0.438 -0.359 -41.480 3.776 0.066 C6 #11 O5 #5 3.496 -0.040 0.190 -0.231 -28.991 3.799 0.067 C6 #11 C5 #10 3.467 0.042 0.377 -0.335 29.064 3.984 0.068 C7 #12 O2 #2 2.674 1.899 3.077 -1.178 -14.593 3.747 0.067 C7 #12 O5 #5 4.147 -0.053 0.020 -0.073 -9.525 3.771 0.068 C7 #12 C1 #6 3.624 -0.036 0.206 -0.242 0.000 3.961 0.068 C7 #12 C2 #7 4.396 -0.051 0.017 -0.068 0.000 3.961 0.068 C7 #12 C4 #9 4.464 -0.048 0.014 -0.062 -2.060 3.961 0.068 C8 #13 O2 #2 3.545 -0.053 0.145 -0.198 -37.908 3.776 0.066 C8 #13 O3 #3 3.122 0.241 0.722 -0.481 -32.413 3.799 0.067 C8 #13 C5 #10 3.466 0.042 0.378 -0.336 29.071 3.984 0.068 C8 #13 C6 #11 2.841 1.949 3.153 -1.204 44.654 3.984 0.068 C8 #13 C7 #12 4.122 -0.064 0.041 -0.104 16.046 3.961 0.068 C9 #14 O3 #3 4.006 -0.060 0.031 -0.091 -9.856 3.771 0.068 C9 #14 O4 #4 2.676 1.882 3.054 -1.172 -14.581 3.747 0.067 C9 #14 C1 #6 4.539 -0.044 0.011 -0.055 0.000 3.961 0.068 C9 #14 C2 #7 3.619 -0.034 0.210 -0.244 0.000 3.961 0.068 C9 #14 C4 #9 4.469 -0.047 0.014 -0.061 -2.057 3.961 0.068 C9 #14 C6 #11 4.422 -0.050 0.016 -0.066 14.970 3.961 0.068 C9 #14 C7 #12 4.522 -0.044 0.011 -0.055 5.695 3.938 0.068 H1 #15 O1 #1 3.115 -0.032 0.069 -0.101 -4.485 3.280 0.036 H1 #15 O2 #2 3.298 -0.036 0.034 -0.070 -5.653 3.280 0.036 H1 #15 O4 #4 3.276 -0.036 0.037 -0.073 -5.691 3.280 0.036 H1 #15 C4 #9 3.048 0.062 0.234 -0.172 -0.804 3.633 0.027 H1 #15 C6 #11 3.201 0.007 0.132 -0.125 5.515 3.633 0.027 H1 #15 C8 #13 3.219 0.003 0.123 -0.121 5.486 3.633 0.027 H2 #16 O1 #1 3.107 -0.031 0.072 -0.103 -4.496 3.280 0.036 H2 #16 O3 #3 3.111 -0.027 0.082 -0.109 -4.517 3.325 0.035 H2 #16 O5 #5 3.114 -0.028 0.081 -0.108 -4.513 3.325 0.035 H2 #16 C3 #8 3.048 0.062 0.234 -0.172 -0.804 3.633 0.027 H2 #16 C6 #11 3.239 -0.002 0.114 -0.116 5.452 3.633 0.027 H2 #16 C8 #13 3.225 0.001 0.121 -0.119 5.476 3.633 0.027 H3 #17 C6 #11 3.250 -0.004 0.110 -0.113 0.000 3.633 0.027 H4 #18 O2 #2 2.672 0.154 0.428 -0.274 0.000 3.280 0.036 H4 #18 C6 #11 2.639 0.639 1.073 -0.434 0.000 3.633 0.027 H5 #19 O2 #2 2.673 0.153 0.427 -0.273 0.000 3.280 0.036 H5 #19 C6 #11 2.630 0.664 1.107 -0.443 0.000 3.633 0.027 H6 #20 O4 #4 2.674 0.152 0.425 -0.273 0.000 3.280 0.036 H6 #20 C8 #13 2.637 0.644 1.080 -0.436 0.000 3.633 0.027 H7 #21 C8 #13 3.250 -0.004 0.110 -0.113 0.000 3.633 0.027 H8 #22 O4 #4 2.676 0.150 0.421 -0.271 0.000 3.280 0.036 H8 #22 C7 #12 3.886 -0.024 0.010 -0.034 0.000 3.599 0.028 H8 #22 C8 #13 2.633 0.656 1.096 -0.440 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM 4-HYDROXY-1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE M 981051415 New Structure Name/Conformational Index: GIJMOB01 RING 1 HAS 2 SUBRINGS PI PAIR ON DICOORD N 3 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 6 7 EXOCYCLIC MULT BOND 12 11 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O2S N1 #3 NM C1 #4 C=ON O2 #5 O=CN C2 #6 CB C3 #7 CB O3 #8 OC=C C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB O1G #13 O2S H1 #14 HOCC H2 #15 HC H3 #16 HC H4 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 N1 #3 62 C1 #4 3 O2 #5 7 C2 #6 37 C3 #7 37 O3 #8 6 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 O1G #13 32 H1 #14 29 H2 #15 5 H3 #16 5 H4 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 -1.000 C1 #4 0.000 O2 #5 0.000 C2 #6 0.000 C3 #7 0.000 O3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 O1G #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.849 O1 #2 -0.650 N1 #3 -0.320 C1 #4 0.264 O2 #5 -0.570 C2 #6 0.086 C3 #7 0.083 O3 #8 -0.532 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.009 O1G #13 -0.650 H1 #14 0.450 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 24.15190 Bond Stretching 2.26516 Angle Bending 18.47773 Out-of-Plane Bending 0.00000 Stretch-Bend -0.71552 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -3.38280 Total Torsion -3.38280 Nonbonded vdW Repulsion 33.75586 vdW Attraction -17.41186 Net vdW 16.34399 Electrostatic -8.83668 RMS gradient = 3.36E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.458 1.450 0.008 0.054 10.748 S1 #1 N1 #3 18 62 0 1.605 1.570 0.035 0.448 5.510 S1 #1 C7 #12 18 37 0 1.744 1.770 -0.026 0.163 3.281 S1 #1 O1G #13 18 32 0 1.458 1.450 0.008 0.054 10.748 N1 #3 C1 #4 62 3 0 1.344 1.322 0.022 0.261 7.568 C1 #4 O2 #5 3 7 0 1.230 1.222 0.008 0.056 12.950 C1 #4 C2 #6 3 37 1 1.474 1.457 0.017 0.090 4.488 C2 #6 C3 #7 37 37 0 1.381 1.374 0.007 0.021 5.573 C2 #6 C7 #12 37 37 0 1.373 1.374 -0.001 0.001 5.573 C3 #7 O3 #8 37 6 0 1.365 1.376 -0.011 0.054 5.614 C3 #7 C4 #9 37 37 0 1.395 1.374 0.021 0.171 5.573 O3 #8 H1 #14 6 29 0 0.988 0.973 0.015 0.121 7.839 C4 #9 C5 #10 37 37 0 1.412 1.374 0.038 0.527 5.573 C4 #9 H2 #15 37 5 0 1.086 1.084 0.002 0.001 5.306 C5 #10 C6 #11 37 37 0 1.399 1.374 0.025 0.234 5.573 C5 #10 H3 #16 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #11 C7 #12 37 37 0 1.378 1.374 0.004 0.007 5.573 C6 #11 H4 #17 37 5 0 1.083 1.084 -0.001 0.000 5.306 TOTAL BOND STRAIN ENERGY = 2.2652 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 N1 32 18 62 0 116.237 121.426 -5.189 0.811 1.326 O1 S1 #1 C7 32 18 37 0 103.041 105.280 -2.239 0.167 1.497 O1 S1 #1 O1G 32 18 32 0 116.251 120.924 -4.673 0.775 1.569 N1 S1 #1 C7 62 18 37 0 97.858 110.665 -12.807 4.615 1.178 N1 S1 #1 O1G 62 18 32 0 116.237 121.426 -5.189 0.811 1.326 C7 S1 #1 O1G 37 18 32 0 103.041 105.280 -2.239 0.167 1.497 S1 N1 #3 C1 18 62 3 0 110.273 111.144 -0.871 0.022 1.311 N1 C1 #4 O2 62 3 7 0 128.188 129.349 -1.161 0.034 1.129 N1 C1 #4 C2 62 3 37 1 113.951 114.132 -0.181 0.001 1.085 O2 C1 #4 C2 7 3 37 1 117.861 119.968 -2.107 0.072 0.734 C1 C2 #6 C3 3 37 37 1 128.247 114.475 13.772 2.999 0.798 C1 C2 #6 C7 3 37 37 1 111.647 114.475 -2.828 0.143 0.798 C3 C2 #6 C7 37 37 37 0 120.106 119.977 0.129 0.000 0.669 C2 C3 #7 O3 37 37 6 0 121.681 116.495 5.186 0.550 0.968 C2 C3 #7 C4 37 37 37 0 118.632 119.977 -1.345 0.027 0.669 O3 C3 #7 C4 6 37 37 0 119.687 116.495 3.192 0.211 0.968 C3 O3 #8 H1 37 6 29 0 105.032 105.409 -0.377 0.002 0.726 C3 C4 #9 C5 37 37 37 0 120.252 119.977 0.275 0.001 0.669 C3 C4 #9 H2 37 37 5 0 119.648 120.571 -0.923 0.011 0.563 C5 C4 #9 H2 37 37 5 0 120.100 120.571 -0.471 0.003 0.563 C4 C5 #10 C6 37 37 37 0 120.719 119.977 0.742 0.008 0.669 C4 C5 #10 H3 37 37 5 0 119.622 120.571 -0.949 0.011 0.563 C6 C5 #10 H3 37 37 5 0 119.659 120.571 -0.912 0.010 0.563 C5 C6 #11 C7 37 37 37 0 116.674 119.977 -3.303 0.164 0.669 C5 C6 #11 H4 37 37 5 0 122.679 120.571 2.108 0.054 0.563 C7 C6 #11 H4 37 37 5 0 120.648 120.571 0.077 0.000 0.563 S1 C7 #12 C2 18 37 37 0 106.272 113.991 -7.719 1.417 1.029 S1 C7 #12 C6 18 37 37 0 130.111 113.991 16.120 5.202 1.029 C2 C7 #12 C6 37 37 37 0 123.617 119.977 3.640 0.189 0.669 TOTAL ANGLE STRAIN ENERGY = 18.4777 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 N1 32 18 62 0 116.237 -5.189 0.008 -0.033 0.300 N1 S1 #1 O1 62 18 32 0 116.237 -5.189 0.035 -0.136 0.300 O1 S1 #1 C7 32 18 37 0 103.041 -2.239 0.008 -0.014 0.300 C7 S1 #1 O1 37 18 32 0 103.041 -2.239 -0.026 0.043 0.300 O1 S1 #1 O1G 32 18 32 0 116.251 -4.673 0.008 -0.040 0.404 O1G S1 #1 O1 32 18 32 0 116.251 -4.673 0.008 -0.040 0.404 N1 S1 #1 C7 62 18 37 0 97.858 -12.807 0.035 -0.336 0.300 C7 S1 #1 N1 37 18 62 0 97.858 -12.807 -0.026 0.247 0.300 N1 S1 #1 O1G 62 18 32 0 116.237 -5.189 0.035 -0.136 0.300 O1G S1 #1 N1 32 18 62 0 116.237 -5.189 0.008 -0.033 0.300 C7 S1 #1 O1G 37 18 32 0 103.041 -2.239 -0.026 0.043 0.300 O1G S1 #1 C7 32 18 37 0 103.041 -2.239 0.008 -0.014 0.300 S1 N1 #3 C1 18 62 3 0 110.273 -0.871 0.035 -0.038 0.500 C1 N1 #3 S1 3 62 18 0 110.273 -0.871 0.022 -0.015 0.300 N1 C1 #4 O2 62 3 7 0 128.188 -1.161 0.022 -0.020 0.300 O2 C1 #4 N1 7 3 62 0 128.188 -1.161 0.008 -0.007 0.300 N1 C1 #4 C2 62 3 37 1 113.951 -0.181 0.022 -0.003 0.300 C2 C1 #4 N1 37 3 62 1 113.951 -0.181 0.017 -0.002 0.300 O2 C1 #4 C2 7 3 37 2 117.861 -2.107 0.008 -0.029 0.707 C2 C1 #4 O2 37 3 7 2 117.861 -2.107 0.017 -0.001 0.007 C1 C2 #6 C3 3 37 37 1 128.247 13.772 0.017 0.105 0.179 C3 C2 #6 C1 37 37 3 1 128.247 13.772 0.007 0.055 0.217 C1 C2 #6 C7 3 37 37 1 111.647 -2.828 0.017 -0.022 0.179 C7 C2 #6 C1 37 37 3 1 111.647 -2.828 -0.001 0.002 0.217 C3 C2 #6 C7 37 37 37 0 120.106 0.129 0.007 -0.001 -0.411 C7 C2 #6 C3 37 37 37 0 120.106 0.129 -0.001 0.000 -0.411 C2 C3 #7 O3 37 37 6 0 121.681 5.186 0.007 0.032 0.339 O3 C3 #7 C2 6 37 37 0 121.681 5.186 -0.011 -0.123 0.830 C2 C3 #7 C4 37 37 37 0 118.632 -1.345 0.007 0.010 -0.411 C4 C3 #7 C2 37 37 37 0 118.632 -1.345 0.021 0.029 -0.411 O3 C3 #7 C4 6 37 37 0 119.687 3.192 -0.011 -0.076 0.830 C4 C3 #7 O3 37 37 6 0 119.687 3.192 0.021 0.057 0.339 C3 O3 #8 H1 37 6 29 0 105.032 -0.377 -0.011 0.003 0.241 H1 O3 #8 C3 29 6 37 0 105.032 -0.377 0.015 -0.002 0.130 C3 C4 #9 C5 37 37 37 0 120.252 0.275 0.021 -0.006 -0.411 C5 C4 #9 C3 37 37 37 0 120.252 0.275 0.038 -0.011 -0.411 C3 C4 #9 H2 37 37 5 0 119.648 -0.923 0.021 -0.012 0.250 H2 C4 #9 C3 5 37 37 0 119.648 -0.923 0.002 -0.001 0.279 C5 C4 #9 H2 37 37 5 0 120.100 -0.471 0.038 -0.011 0.250 H2 C4 #9 C5 5 37 37 0 120.100 -0.471 0.002 -0.001 0.279 C4 C5 #10 C6 37 37 37 0 120.719 0.742 0.038 -0.029 -0.411 C6 C5 #10 C4 37 37 37 0 120.719 0.742 0.025 -0.019 -0.411 C4 C5 #10 H3 37 37 5 0 119.622 -0.949 0.038 -0.022 0.250 H3 C5 #10 C4 5 37 37 0 119.622 -0.949 0.003 -0.002 0.279 C6 C5 #10 H3 37 37 5 0 119.659 -0.912 0.025 -0.014 0.250 H3 C5 #10 C6 5 37 37 0 119.659 -0.912 0.003 -0.002 0.279 C5 C6 #11 C7 37 37 37 0 116.674 -3.303 0.025 0.084 -0.411 C7 C6 #11 C5 37 37 37 0 116.674 -3.303 0.004 0.014 -0.411 C5 C6 #11 H4 37 37 5 0 122.679 2.108 0.025 0.033 0.250 H4 C6 #11 C5 5 37 37 0 122.679 2.108 -0.001 -0.001 0.279 C7 C6 #11 H4 37 37 5 0 120.648 0.077 0.004 0.000 0.250 H4 C6 #11 C7 5 37 37 0 120.648 0.077 -0.001 0.000 0.279 S1 C7 #12 C2 18 37 37 0 106.272 -7.719 -0.026 0.248 0.500 C2 C7 #12 S1 37 37 18 0 106.272 -7.719 -0.001 0.007 0.300 S1 C7 #12 C6 18 37 37 0 130.111 16.120 -0.026 -0.519 0.500 C6 C7 #12 S1 37 37 18 0 130.111 16.120 0.004 0.051 0.300 C2 C7 #12 C6 37 37 37 0 123.617 3.640 -0.001 0.005 -0.411 C6 C7 #12 C2 37 37 37 0 123.617 3.640 0.004 -0.016 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7155 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 O2 C2 #6 62 3 7 37 0.000 0.000 0.116 N1 C1 C2 O2 #5 62 3 37 7 0.000 0.000 0.116 O2 C1 C2 N1 #3 7 3 37 62 0.000 0.000 0.116 C1 C2 C3 C7 #12 3 37 37 37 0.000 0.000 0.027 C1 C2 C7 C3 #7 3 37 37 37 0.000 0.000 0.027 C3 C2 C7 C1 #4 37 37 37 3 0.000 0.000 0.027 C2 C3 O3 C4 #9 37 37 6 37 0.000 0.000 0.048 C2 C3 C4 O3 #8 37 37 37 6 0.000 0.000 0.048 O3 C3 C4 C2 #6 6 37 37 37 0.000 0.000 0.048 C3 C4 C5 H2 #15 37 37 37 5 0.000 0.000 0.015 C3 C4 H2 C5 #10 37 37 5 37 0.000 0.000 0.015 C5 C4 H2 C3 #7 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H3 #16 37 37 37 5 0.000 0.000 0.015 C4 C5 H3 C6 #11 37 37 5 37 0.000 0.000 0.015 C6 C5 H3 C4 #9 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H4 #17 37 37 37 5 0.000 0.000 0.015 C5 C6 H4 C7 #12 37 37 5 37 0.000 0.000 0.015 C7 C6 H4 C5 #10 37 37 5 37 0.000 0.000 0.015 S1 C7 C2 C6 #11 18 37 37 37 0.000 0.000 0.035 S1 C7 C6 C2 #6 18 37 37 37 0.000 0.000 0.035 C2 C7 C6 S1 #1 37 37 37 18 0.000 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #3 C1 #4 O2 18 62 3 7 0 180.000 0.000 0.000 3.600 0.000 S1 N1 #3 C1 #4 C2 18 62 3 37 2 0.000 0.000 0.000 3.600 0.000 S1 C7 #12 C2 #6 C1 18 37 37 3 0 0.000 0.000 0.000 7.000 0.000 S1 C7 #12 C2 #6 C3 18 37 37 37 0 180.000 0.000 0.000 7.000 0.000 S1 C7 #12 C6 #11 C5 18 37 37 37 0 180.000 0.000 0.000 7.000 0.000 S1 C7 #12 C6 #11 H4 18 37 37 5 0 0.000 0.000 0.000 7.000 0.000 O1 S1 #1 N1 #3 C1 32 18 62 3 0 108.782 0.458 0.000 0.000 0.500 O1 S1 #1 C7 #12 C2 32 18 37 37 0 -119.344 -1.387 -0.173 -0.965 -0.610 O1 S1 #1 C7 #12 C6 32 18 37 37 0 60.656 -0.862 -0.173 -0.965 -0.610 N1 S1 #1 C7 #12 C2 62 18 37 37 0 0.000 -0.300 0.000 -1.200 -0.300 N1 S1 #1 C7 #12 C6 62 18 37 37 0 180.000 0.000 0.000 -1.200 -0.300 N1 C1 #4 C2 #6 C3 62 3 37 37 1 180.000 0.000 0.000 2.500 0.000 N1 C1 #4 C2 #6 C7 62 3 37 37 1 0.000 0.000 0.000 2.500 0.000 C1 N1 #3 S1 #1 C7 3 62 18 37 0 0.000 0.500 0.000 0.000 0.500 C1 N1 #3 S1 #1 O1G 3 62 18 32 0 -108.782 0.458 0.000 0.000 0.500 C1 C2 #6 C3 #7 O3 3 37 37 6 0 0.000 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 C4 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000 C1 C2 #6 C7 #12 C6 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000 O2 C1 #4 C2 #6 C3 7 3 37 37 1 0.000 0.000 0.000 2.256 0.000 O2 C1 #4 C2 #6 C7 7 3 37 37 1 180.000 0.000 0.000 2.256 0.000 C2 C3 #7 O3 #8 H1 37 37 6 29 0 0.000 0.000 0.000 2.801 0.000 C2 C3 #7 C4 #9 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #9 H2 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C2 C7 #12 S1 #1 O1G 37 37 18 32 0 119.344 -1.387 -0.173 -0.965 -0.610 C2 C7 #12 C6 #11 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C2 C7 #12 C6 #11 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C3 C2 #6 C7 #12 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 H3 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 O3 C3 #7 C2 #6 C7 6 37 37 37 0 180.000 0.000 0.000 7.000 0.000 O3 C3 #7 C4 #9 C5 6 37 37 37 0 180.000 0.000 0.000 7.000 0.000 O3 C3 #7 C4 #9 H2 6 37 37 5 0 0.000 0.000 0.000 7.000 0.000 C4 C3 #7 C2 #6 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C4 C3 #7 O3 #8 H1 37 37 6 29 0 180.000 0.000 0.000 2.801 0.000 C4 C5 #10 C6 #11 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C6 C5 #10 C4 #9 H2 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C6 C7 #12 S1 #1 O1G 37 37 18 32 0 -60.656 -0.862 -0.173 -0.965 -0.610 C7 C6 #11 C5 #10 H3 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 H2 C4 #9 C5 #10 H3 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H3 C5 #10 C6 #11 H4 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -3.3828 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 7.507 16.344 33.756 -17.412 -8.837 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 O1 #2 3.426 -0.012 0.267 -0.279 -12.286 3.823 0.068 O2 #5 S1 #1 3.632 -0.121 0.219 -0.340 -32.739 3.784 0.130 C2 #6 O1 #2 3.411 0.061 0.398 -0.337 -4.032 3.955 0.064 C3 #7 S1 #1 3.842 -0.105 0.303 -0.408 4.483 4.100 0.133 C3 #7 N1 #3 3.690 0.010 0.322 -0.312 -1.759 4.174 0.070 C3 #7 O2 #5 2.904 1.097 1.940 -0.843 -3.965 3.916 0.061 O3 #8 N1 #3 4.326 -0.050 0.018 -0.068 12.934 3.909 0.066 O3 #8 C1 #4 3.010 0.469 1.076 -0.608 -11.431 3.799 0.067 O3 #8 O2 #5 2.751 0.680 1.441 -0.762 35.984 3.526 0.076 C4 #9 S1 #1 4.455 -0.109 0.045 -0.155 -9.388 4.100 0.133 C4 #9 N1 #3 4.732 -0.048 0.014 -0.061 3.334 4.174 0.070 C4 #9 C1 #4 3.801 -0.047 0.171 -0.218 -2.559 4.095 0.067 C4 #9 O2 #5 4.286 -0.048 0.019 -0.067 6.548 3.916 0.061 C5 #10 S1 #1 4.059 -0.133 0.152 -0.285 -7.720 4.100 0.133 C5 #10 O1 #2 4.496 -0.043 0.012 -0.055 7.122 3.955 0.064 C5 #10 N1 #3 4.808 -0.044 0.011 -0.055 3.282 4.174 0.070 C5 #10 C1 #4 4.228 -0.064 0.044 -0.109 -3.071 4.095 0.067 C5 #10 C2 #6 2.768 4.342 6.309 -1.968 -1.143 4.193 0.068 C5 #10 O3 #8 3.677 -0.048 0.147 -0.195 5.337 3.936 0.063 C6 #11 O1 #2 3.230 0.262 0.742 -0.480 7.404 3.955 0.064 C6 #11 N1 #3 3.889 -0.052 0.170 -0.222 3.036 4.174 0.070 C6 #11 C1 #4 3.677 -0.014 0.256 -0.270 -2.644 4.095 0.067 C6 #11 C3 #7 2.829 3.514 5.228 -1.714 -1.071 4.193 0.068 C6 #11 O3 #8 4.194 -0.055 0.028 -0.083 6.250 3.936 0.063 C7 #12 O2 #5 3.480 0.001 0.263 -0.262 0.362 3.916 0.061 C7 #12 O3 #8 3.644 -0.042 0.165 -0.207 0.323 3.936 0.063 C7 #12 C4 #9 2.739 4.803 6.909 -2.106 0.121 4.193 0.068 O1G #13 C1 #4 3.426 -0.012 0.267 -0.279 -12.286 3.823 0.068 O1G #13 C2 #6 3.411 0.061 0.398 -0.337 -4.032 3.955 0.064 O1G #13 C5 #10 4.496 -0.043 0.012 -0.055 7.122 3.955 0.064 O1G #13 C6 #11 3.230 0.262 0.742 -0.480 7.404 3.955 0.064 H1 #14 C1 #4 2.443 0.602 1.060 -0.458 15.815 3.299 0.033 H1 #14 O2 #5 1.879 0.210 0.419 -0.209 -44.167 2.443 0.019 H1 #14 C2 #6 2.357 1.243 1.914 -0.671 4.014 3.403 0.031 H1 #14 C4 #9 3.168 -0.023 0.077 -0.100 -5.224 3.403 0.031 H2 #15 C2 #6 3.373 0.000 0.106 -0.106 0.941 3.793 0.025 H2 #15 O3 #8 2.619 0.271 0.603 -0.332 -7.453 3.325 0.035 H2 #15 C6 #11 3.423 -0.008 0.088 -0.096 -1.613 3.793 0.025 H2 #15 C7 #12 3.824 -0.024 0.022 -0.047 -0.116 3.793 0.025 H3 #16 C2 #6 3.855 -0.024 0.020 -0.044 1.100 3.793 0.025 H3 #16 C3 #7 3.414 -0.006 0.091 -0.098 0.890 3.793 0.025 H3 #16 C7 #12 3.356 0.003 0.112 -0.109 -0.099 3.793 0.025 H3 #16 H2 #15 2.493 0.047 0.182 -0.135 2.203 2.970 0.022 H4 #17 S1 #1 3.081 0.098 0.421 -0.323 10.132 3.643 0.054 H4 #17 O1 #2 3.197 -0.030 0.066 -0.097 -9.970 3.368 0.034 H4 #17 C2 #6 3.398 -0.004 0.097 -0.101 0.934 3.793 0.025 H4 #17 C3 #7 3.912 -0.024 0.017 -0.040 1.037 3.793 0.025 H4 #17 C4 #9 3.440 -0.010 0.083 -0.093 -1.606 3.793 0.025 H4 #17 O1G #13 3.197 -0.030 0.066 -0.097 -9.970 3.368 0.034 H4 #17 H3 #16 2.522 0.035 0.160 -0.125 2.179 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-BROMOPYRROLIZIN-3-ONE 981051415 New Structure Name/Conformational Index: GIKJIT RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 10 9 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 C=ON O1 #4 O=CN N1 #5 NPYL C4 #6 C5A C5 #7 C5B BR1 #8 BR C6 #9 C5B C7 #10 C5A H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 3 O1 #4 7 N1 #5 39 C4 #6 63 C5 #7 64 BR1 #8 13 C6 #9 64 C7 #10 63 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O1 #4 0.000 N1 #5 0.000 C4 #6 0.000 C5 #7 0.000 BR1 #8 0.000 C6 #9 0.000 C7 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.105 C2 #2 -0.136 C3 #3 0.565 O1 #4 -0.570 N1 #5 0.294 C4 #6 -0.302 C5 #7 0.057 BR1 #8 -0.057 C6 #9 -0.150 C7 #10 -0.197 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 37.86564 Bond Stretching 0.46196 Angle Bending 19.28915 Out-of-Plane Bending 0.00000 Stretch-Bend -0.45776 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 8.38047 vdW Attraction -7.45814 Net vdW 0.92232 Electrostatic 17.64997 RMS gradient = 4.76E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.348 1.333 0.015 0.152 9.505 C1 #1 C7 #10 2 63 1 1.405 1.400 0.005 0.013 6.030 C1 #1 H1 #11 2 5 0 1.082 1.083 -0.001 0.001 5.170 C2 #2 C3 #3 2 3 1 1.482 1.468 0.014 0.063 4.565 C2 #2 H2 #12 2 5 0 1.075 1.083 -0.008 0.022 5.170 C3 #3 O1 #4 3 7 0 1.212 1.222 -0.010 0.095 12.950 C3 #3 N1 #5 3 39 1 1.378 1.375 0.003 0.005 5.978 N1 #5 C4 #6 39 63 0 1.363 1.364 -0.001 0.000 6.301 N1 #5 C7 #10 39 63 0 1.363 1.364 -0.001 0.000 6.301 C4 #6 C5 #7 63 64 0 1.380 1.377 0.003 0.005 7.118 C4 #6 H3 #13 63 5 0 1.081 1.080 0.001 0.001 5.531 C5 #7 BR1 #8 64 13 0 1.874 1.891 -0.017 0.065 3.031 C5 #7 C6 #9 64 64 0 1.422 1.418 0.004 0.004 4.313 C6 #9 C7 #10 64 63 0 1.369 1.377 -0.008 0.035 7.118 C6 #9 H4 #14 64 5 0 1.082 1.080 0.002 0.001 5.506 TOTAL BOND STRAIN ENERGY = 0.4620 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C7 2 2 63 1 109.881 118.277 -8.396 1.551 0.948 C2 C1 #1 H1 2 2 5 0 125.589 121.004 4.585 0.239 0.535 C7 C1 #1 H1 63 2 5 1 124.531 120.000 4.531 0.240 0.550 C1 C2 #2 C3 2 2 3 1 107.750 111.297 -3.547 0.154 0.545 C1 C2 #2 H2 2 2 5 0 128.779 121.004 7.775 0.671 0.535 C3 C2 #2 H2 3 2 5 1 123.470 117.291 6.179 0.390 0.487 C2 C3 #3 O1 2 3 7 1 131.645 122.623 9.022 1.565 0.936 C2 C3 #3 N1 2 3 39 2 103.518 107.592 -4.074 0.448 1.197 O1 C3 #3 N1 7 3 39 1 124.838 116.727 8.111 1.839 1.352 C3 N1 #5 C4 3 39 63 1 136.869 127.045 9.824 1.773 0.900 C3 N1 #5 C7 3 39 63 1 112.517 127.045 -14.528 4.586 0.900 C4 N1 #5 C7 63 39 63 0 110.614 109.599 1.015 0.026 1.152 N1 C4 #6 C5 39 63 64 0 105.603 107.255 -1.652 0.049 0.813 N1 C4 #6 H3 39 63 5 0 121.637 121.127 0.510 0.004 0.617 C5 C4 #6 H3 64 63 5 0 132.760 131.721 1.039 0.014 0.577 C4 C5 #7 BR1 63 64 13 0 126.533 123.004 3.529 0.225 0.845 C4 C5 #7 C6 63 64 64 0 109.652 108.239 1.413 0.038 0.866 BR1 C5 #7 C6 13 64 64 0 123.815 120.111 3.704 0.259 0.883 C5 C6 #9 C7 64 64 63 0 105.060 108.239 -3.179 0.196 0.866 C5 C6 #9 H4 64 64 5 0 127.737 127.405 0.332 0.001 0.546 C7 C6 #9 H4 63 64 5 0 127.203 126.170 1.033 0.012 0.501 C1 C7 #10 N1 2 63 39 1 106.334 117.864 -11.530 3.234 1.027 C1 C7 #10 C6 2 63 64 1 144.595 133.818 10.777 1.719 0.730 N1 C7 #10 C6 39 63 64 0 109.071 107.255 1.816 0.058 0.813 TOTAL ANGLE STRAIN ENERGY = 19.2891 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C7 2 2 63 2 109.881 -8.396 0.015 -0.096 0.300 C7 C1 #1 C2 63 2 2 2 109.881 -8.396 0.005 -0.034 0.300 C2 C1 #1 H1 2 2 5 0 125.589 4.585 0.015 0.036 0.207 H1 C1 #1 C2 5 2 2 0 125.589 4.585 -0.001 -0.002 0.157 C7 C1 #1 H1 63 2 5 2 124.531 4.531 0.005 0.019 0.300 H1 C1 #1 C7 5 2 63 2 124.531 4.531 -0.001 -0.001 0.100 C1 C2 #2 C3 2 2 3 2 107.750 -3.547 0.015 -0.021 0.155 C3 C2 #2 C1 3 2 2 2 107.750 -3.547 0.014 -0.014 0.112 C1 C2 #2 H2 2 2 5 0 128.779 7.775 0.015 0.061 0.207 H2 C2 #2 C1 5 2 2 0 128.779 7.775 -0.008 -0.024 0.157 C3 C2 #2 H2 3 2 5 1 123.470 6.179 0.014 0.058 0.264 H2 C2 #2 C3 5 2 3 1 123.470 6.179 -0.008 -0.019 0.156 C2 C3 #3 O1 2 3 7 1 131.645 9.022 0.014 0.068 0.214 O1 C3 #3 C2 7 3 2 1 131.645 9.022 -0.010 -0.180 0.794 C2 C3 #3 N1 2 3 39 3 103.518 -4.074 0.014 -0.043 0.300 N1 C3 #3 C2 39 3 2 3 103.518 -4.074 0.003 -0.010 0.300 O1 C3 #3 N1 7 3 39 2 124.838 8.111 -0.010 -0.061 0.300 N1 C3 #3 O1 39 3 7 2 124.838 8.111 0.003 0.021 0.300 C3 N1 #5 C4 3 39 63 1 136.869 9.824 0.003 0.025 0.300 C4 N1 #5 C3 63 39 3 1 136.869 9.824 -0.001 -0.006 0.300 C3 N1 #5 C7 3 39 63 1 112.517 -14.528 0.003 -0.037 0.300 C7 N1 #5 C3 63 39 3 1 112.517 -14.528 -0.001 0.011 0.300 C4 N1 #5 C7 63 39 63 0 110.614 1.015 -0.001 -0.001 0.469 C7 N1 #5 C4 63 39 63 0 110.614 1.015 -0.001 -0.001 0.469 N1 C4 #6 C5 39 63 64 0 105.603 -1.652 -0.001 0.001 0.422 C5 C4 #6 N1 64 63 39 0 105.603 -1.652 0.003 -0.005 0.409 N1 C4 #6 H3 39 63 5 0 121.637 0.510 -0.001 -0.001 0.654 H3 C4 #6 N1 5 63 39 0 121.637 0.510 0.001 0.000 0.009 C5 C4 #6 H3 64 63 5 0 132.760 1.039 0.003 0.003 0.370 H3 C4 #6 C5 5 63 64 0 132.760 1.039 0.001 0.000 0.055 C4 C5 #7 BR1 63 64 13 0 126.533 3.529 0.003 0.008 0.300 BR1 C5 #7 C4 13 64 63 0 126.533 3.529 -0.017 -0.075 0.500 C4 C5 #7 C6 63 64 64 0 109.652 1.413 0.003 0.002 0.206 C6 C5 #7 C4 64 64 63 0 109.652 1.413 0.004 0.000 0.030 BR1 C5 #7 C6 13 64 64 0 123.815 3.704 -0.017 -0.079 0.500 C6 C5 #7 BR1 64 64 13 0 123.815 3.704 0.004 0.010 0.300 C5 C6 #9 C7 64 64 63 0 105.060 -3.179 0.004 -0.001 0.030 C7 C6 #9 C5 63 64 64 0 105.060 -3.179 -0.008 0.014 0.206 C5 C6 #9 H4 64 64 5 0 127.737 0.332 0.004 0.001 0.369 H4 C6 #9 C5 5 64 64 0 127.737 0.332 0.002 0.000 0.085 C7 C6 #9 H4 63 64 5 0 127.203 1.033 -0.008 -0.007 0.345 H4 C6 #9 C7 5 64 63 0 127.203 1.033 0.002 0.000 0.086 C1 C7 #10 N1 2 63 39 1 106.334 -11.530 0.005 -0.047 0.300 N1 C7 #10 C1 39 63 2 1 106.334 -11.530 -0.001 0.009 0.300 C1 C7 #10 C6 2 63 64 1 144.595 10.777 0.005 0.044 0.300 C6 C7 #10 C1 64 63 2 1 144.595 10.777 -0.008 -0.067 0.300 N1 C7 #10 C6 39 63 64 0 109.071 1.816 -0.001 -0.002 0.422 C6 C7 #10 N1 64 63 39 0 109.071 1.816 -0.008 -0.015 0.409 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4578 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C7 H1 #11 2 2 63 5 0.000 0.000 0.013 C2 C1 H1 C7 #10 2 2 5 63 0.000 0.000 0.013 C7 C1 H1 C2 #2 63 2 5 2 0.000 0.000 0.013 C1 C2 C3 H2 #12 2 2 3 5 0.000 0.000 0.012 C1 C2 H2 C3 #3 2 2 5 3 0.000 0.000 0.012 C3 C2 H2 C1 #1 3 2 5 2 0.000 0.000 0.012 C2 C3 O1 N1 #5 2 3 7 39 0.000 0.000 0.116 C2 C3 N1 O1 #4 2 3 39 7 0.000 0.000 0.116 O1 C3 N1 C2 #2 7 3 39 2 0.000 0.000 0.116 C3 N1 C4 C7 #10 3 39 63 63 0.000 0.000 0.020 C3 N1 C7 C4 #6 3 39 63 63 0.000 0.000 0.020 C4 N1 C7 C3 #3 63 39 63 3 0.000 0.000 0.020 N1 C4 C5 H3 #13 39 63 64 5 0.000 0.000 0.019 N1 C4 H3 C5 #7 39 63 5 64 0.000 0.000 0.019 C5 C4 H3 N1 #5 64 63 5 39 0.000 0.000 0.019 C4 C5 BR1 C6 #9 63 64 13 64 0.000 0.000 0.040 C4 C5 C6 BR1 #8 63 64 64 13 0.000 0.000 0.040 BR1 C5 C6 C4 #6 13 64 64 63 0.000 0.000 0.040 C5 C6 C7 H4 #14 64 64 63 5 0.000 0.000 0.006 C5 C6 H4 C7 #10 64 64 5 63 0.000 0.000 0.006 C7 C6 H4 C5 #7 63 64 5 64 0.000 0.000 0.006 C1 C7 N1 C6 #9 2 63 39 64 0.000 0.000 0.050 C1 C7 C6 N1 #5 2 63 64 39 0.000 0.000 0.050 N1 C7 C6 C1 #1 39 63 64 2 0.000 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 O1 2 2 3 7 1 179.997 0.000 0.362 1.978 0.000 C1 C2 #2 C3 #3 N1 2 2 3 39 1 0.001 0.000 0.000 2.500 0.000 C1 C7 #10 N1 #5 C3 2 63 39 3 0 -0.004 0.000 0.000 4.000 0.000 C1 C7 #10 N1 #5 C4 2 63 39 63 0 -179.998 0.000 0.000 4.000 0.000 C1 C7 #10 C6 #9 C5 2 63 64 64 0 -179.996 0.000 0.000 7.000 0.000 C1 C7 #10 C6 #9 H4 2 63 64 5 0 0.007 0.000 0.000 7.000 0.000 C2 C1 #1 C7 #10 N1 2 2 63 39 1 0.005 0.000 0.000 1.800 0.000 C2 C1 #1 C7 #10 C6 2 2 63 64 1 179.996 0.000 0.000 1.800 0.000 C2 C3 #3 N1 #5 C4 2 3 39 63 1 179.994 0.000 0.000 5.500 0.000 C2 C3 #3 N1 #5 C7 2 3 39 63 1 0.002 0.000 0.000 5.500 0.000 C3 C2 #2 C1 #1 C7 3 2 2 63 0 -0.003 0.000 0.000 12.000 0.000 C3 C2 #2 C1 #1 H1 3 2 2 5 0 -179.998 0.000 0.000 12.000 0.000 C3 N1 #5 C4 #6 C5 3 39 63 64 0 -179.998 0.000 0.000 4.000 0.000 C3 N1 #5 C4 #6 H3 3 39 63 5 0 0.007 0.000 0.000 4.000 0.000 C3 N1 #5 C7 #10 C6 3 39 63 64 0 -179.999 0.000 0.000 4.000 0.000 O1 C3 #3 C2 #2 H2 7 3 2 5 1 -0.007 0.000 0.000 2.046 0.000 O1 C3 #3 N1 #5 C4 7 3 39 63 1 -0.002 0.000 0.000 5.500 0.000 O1 C3 #3 N1 #5 C7 7 3 39 63 1 -179.994 0.000 0.000 5.500 0.000 N1 C3 #3 C2 #2 H2 39 3 2 5 1 179.997 0.000 0.000 2.500 0.000 N1 C4 #6 C5 #7 BR1 39 63 64 13 0 -179.998 0.000 0.000 7.000 0.000 N1 C4 #6 C5 #7 C6 39 63 64 64 0 0.002 0.000 0.000 7.000 0.000 N1 C7 #10 C1 #1 H1 39 63 2 5 1 180.000 0.000 0.000 1.800 0.000 N1 C7 #10 C6 #9 C5 39 63 64 64 0 -0.005 0.000 0.000 7.000 0.000 N1 C7 #10 C6 #9 H4 39 63 64 5 0 179.998 0.000 0.000 7.000 0.000 C4 N1 #5 C7 #10 C6 63 39 63 64 0 0.007 0.000 0.000 4.000 0.000 C4 C5 #7 C6 #9 C7 63 64 64 63 0 0.002 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #9 H4 63 64 64 5 0 179.999 0.000 0.000 7.000 0.000 C5 C4 #6 N1 #5 C7 64 63 39 63 0 -0.006 0.000 0.000 4.000 0.000 BR1 C5 #7 C4 #6 H3 13 64 63 5 0 -0.003 0.000 0.000 7.000 0.000 BR1 C5 #7 C6 #9 C7 13 64 64 63 0 -179.998 0.000 0.000 7.000 0.000 BR1 C5 #7 C6 #9 H4 13 64 64 5 0 -0.002 0.000 0.000 7.000 0.000 C6 C5 #7 C4 #6 H3 64 64 63 5 0 179.997 0.000 0.000 7.000 0.000 C6 C7 #10 C1 #1 H1 64 63 2 5 1 -0.009 0.000 0.000 1.800 0.000 C7 C1 #1 C2 #2 H2 63 2 2 5 0 -179.999 0.000 0.000 12.000 0.000 C7 N1 #5 C4 #6 H3 63 39 63 5 0 179.999 0.000 0.000 4.000 0.000 H1 C1 #1 C2 #2 H2 5 2 2 5 0 0.006 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 18.572 0.922 8.380 -7.458 17.650 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 C1 #1 3.475 0.003 0.268 -0.265 4.229 3.916 0.061 C4 #6 C1 #1 3.449 0.238 0.720 -0.482 2.254 4.193 0.068 C4 #6 C2 #2 3.609 0.069 0.428 -0.360 2.783 4.193 0.068 C4 #6 O1 #4 3.066 0.513 1.108 -0.595 13.739 3.916 0.061 C5 #7 C1 #1 3.619 0.062 0.415 -0.353 -0.406 4.193 0.068 C5 #7 C2 #2 4.237 -0.067 0.059 -0.127 -0.599 4.193 0.068 C5 #7 C3 #3 3.559 0.044 0.377 -0.333 2.221 4.095 0.067 C5 #7 O1 #4 4.316 -0.047 0.017 -0.064 -2.471 3.916 0.061 BR1 #8 N1 #5 4.017 -0.152 0.264 -0.416 -1.027 4.175 0.162 C6 #9 C2 #2 3.623 0.059 0.410 -0.351 1.379 4.193 0.068 C6 #9 C3 #3 3.472 0.112 0.504 -0.391 -5.988 4.095 0.067 C7 #10 O1 #4 3.435 0.022 0.307 -0.286 8.007 3.916 0.061 C7 #10 BR1 #8 4.030 -0.137 0.331 -0.468 0.684 4.265 0.162 H1 #11 C3 #3 3.340 -0.016 0.079 -0.095 6.223 3.633 0.027 H1 #11 N1 #5 3.257 -0.005 0.111 -0.116 3.324 3.633 0.028 H1 #11 C6 #9 3.136 0.078 0.247 -0.169 -1.759 3.793 0.025 H2 #12 O1 #4 2.880 0.012 0.181 -0.169 -7.266 3.280 0.036 H2 #12 N1 #5 3.279 -0.009 0.102 -0.111 3.301 3.633 0.028 H2 #12 C7 #10 3.304 0.014 0.135 -0.121 -2.190 3.793 0.025 H2 #12 H1 #11 2.652 -0.002 0.088 -0.090 2.074 2.970 0.022 H3 #13 C3 #3 2.936 0.136 0.355 -0.219 7.063 3.633 0.027 H3 #13 O1 #4 3.019 -0.022 0.102 -0.124 -9.250 3.280 0.036 H3 #13 BR1 #8 3.307 0.092 0.412 -0.320 -0.634 3.900 0.055 H3 #13 C6 #9 3.357 0.003 0.112 -0.109 -1.645 3.793 0.025 H3 #13 C7 #10 3.261 0.026 0.158 -0.131 -2.218 3.793 0.025 H4 #14 C1 #1 3.169 0.061 0.219 -0.158 -1.219 3.793 0.025 H4 #14 N1 #5 3.273 -0.008 0.104 -0.112 3.307 3.633 0.028 H4 #14 C4 #6 3.337 0.007 0.120 -0.113 -3.326 3.793 0.025 H4 #14 BR1 #8 3.204 0.197 0.590 -0.393 -0.654 3.900 0.055 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (2S,3R)-3-AMINO-2-PHENYLTHIOBUTANOIC ACID 981051415 New Structure Name/Conformational Index: GIKNOD RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C1 #2 CR C2 #3 CR N1 #4 NR+ C3 #5 CR C4 #6 CO2M O1 #7 O2CM O2 #8 O2CM C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB H1 #15 HC H2 #16 HC H3 #17 HNR+ H4 #18 HNR+ H5 #19 HNR+ H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C1 #2 1 C2 #3 1 N1 #4 34 C3 #5 1 C4 #6 41 O1 #7 32 O2 #8 32 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 H1 #15 5 H2 #16 5 H3 #17 36 H4 #18 36 H5 #19 36 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 1.000 C3 #5 0.000 C4 #6 0.000 O1 #7 -0.500 O2 #8 -0.500 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.332 C1 #2 0.124 C2 #3 0.503 N1 #4 -0.853 C3 #5 0.000 C4 #6 0.906 O1 #7 -0.900 O2 #8 -0.900 C5 #9 0.102 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 H1 #15 0.000 H2 #16 0.000 H3 #17 0.450 H4 #18 0.450 H5 #19 0.450 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.150 H10 #24 0.150 H11 #25 0.150 H12 #26 0.150 H13 #27 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -25.31659 Bond Stretching 3.16829 Angle Bending 6.65108 Out-of-Plane Bending 0.80644 Stretch-Bend 0.79308 Bond Torsion Rotatable Bonds 2.74038 Ring Bonds 0.07452 Total Torsion 2.81490 Nonbonded vdW Repulsion 67.82369 vdW Attraction -32.82521 Net vdW 34.99848 Electrostatic -74.54887 RMS gradient = 3.09E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 15 1 0 1.839 1.805 0.034 0.221 2.893 S1 #1 C5 #9 15 37 0 1.781 1.765 0.016 0.067 3.565 C1 #2 C2 #3 1 1 0 1.542 1.508 0.034 0.332 4.258 C1 #2 C4 #6 1 41 0 1.546 1.510 0.036 0.324 3.830 C1 #2 H1 #15 1 5 0 1.097 1.093 0.004 0.005 4.766 C2 #3 N1 #4 1 34 0 1.500 1.480 0.020 0.102 3.844 C2 #3 C3 #5 1 1 0 1.532 1.508 0.024 0.165 4.258 C2 #3 H2 #16 1 5 0 1.096 1.093 0.003 0.003 4.766 N1 #4 H3 #17 34 36 0 1.022 1.028 -0.006 0.015 6.163 N1 #4 H4 #18 34 36 0 1.020 1.028 -0.008 0.031 6.163 N1 #4 H5 #19 34 36 0 1.063 1.028 0.035 0.494 6.163 C3 #5 H6 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #5 H7 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #5 H8 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #6 O1 #7 41 32 0 1.279 1.261 0.018 0.208 9.756 C4 #6 O2 #8 41 32 0 1.254 1.261 -0.007 0.040 9.756 C5 #9 C6 #10 37 37 0 1.398 1.374 0.024 0.216 5.573 C5 #9 C10 #14 37 37 0 1.398 1.374 0.024 0.221 5.573 C6 #10 C7 #11 37 37 0 1.396 1.374 0.022 0.193 5.573 C6 #10 H9 #23 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #11 C8 #12 37 37 0 1.394 1.374 0.020 0.156 5.573 C7 #11 H10 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #12 C9 #13 37 37 0 1.394 1.374 0.020 0.155 5.573 C8 #12 H11 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #13 C10 #14 37 37 0 1.396 1.374 0.022 0.189 5.573 C9 #13 H12 #26 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #14 H13 #27 37 5 0 1.088 1.084 0.004 0.007 5.306 TOTAL BOND STRAIN ENERGY = 3.1683 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C5 1 15 37 0 99.715 97.111 2.604 0.210 1.439 S1 C1 #2 C2 15 1 1 0 113.420 107.397 6.023 0.566 0.743 S1 C1 #2 C4 15 1 41 0 106.953 100.981 5.972 0.946 1.263 S1 C1 #2 H1 15 1 5 0 109.448 109.609 -0.161 0.000 0.576 C2 C1 #2 C4 1 1 41 0 111.953 98.422 13.531 1.199 0.330 C2 C1 #2 H1 1 1 5 0 109.153 110.549 -1.396 0.027 0.636 C4 C1 #2 H1 41 1 5 0 105.596 108.904 -3.308 0.129 0.525 C1 C2 #3 N1 1 1 34 0 110.286 106.493 3.793 0.362 1.179 C1 C2 #3 C3 1 1 1 0 116.672 109.608 7.064 0.885 0.851 C1 C2 #3 H2 1 1 5 0 109.388 110.549 -1.161 0.019 0.636 N1 C2 #3 C3 34 1 1 0 106.893 106.493 0.400 0.004 1.179 N1 C2 #3 H2 34 1 5 0 104.661 106.224 -1.563 0.047 0.872 C3 C2 #3 H2 1 1 5 0 108.243 110.549 -2.306 0.075 0.636 C2 N1 #4 H3 1 34 36 0 113.658 111.206 2.452 0.075 0.576 C2 N1 #4 H4 1 34 36 0 115.678 111.206 4.472 0.245 0.576 C2 N1 #4 H5 1 34 36 0 103.559 111.206 -7.647 0.778 0.576 H3 N1 #4 H4 36 34 36 0 111.967 107.787 4.180 0.215 0.578 H3 N1 #4 H5 36 34 36 0 103.845 107.787 -3.942 0.202 0.578 H4 N1 #4 H5 36 34 36 0 106.756 107.787 -1.031 0.014 0.578 C2 C3 #5 H6 1 1 5 0 110.763 110.549 0.214 0.001 0.636 C2 C3 #5 H7 1 1 5 0 112.131 110.549 1.582 0.035 0.636 C2 C3 #5 H8 1 1 5 0 111.561 110.549 1.012 0.014 0.636 H6 C3 #5 H7 5 1 5 0 107.574 108.836 -1.262 0.018 0.516 H6 C3 #5 H8 5 1 5 0 106.515 108.836 -2.321 0.062 0.516 H7 C3 #5 H8 5 1 5 0 108.041 108.836 -0.795 0.007 0.516 C1 C4 #6 O1 1 41 32 0 113.053 114.689 -1.636 0.072 1.209 C1 C4 #6 O2 1 41 32 0 117.654 114.689 2.965 0.228 1.209 O1 C4 #6 O2 32 41 32 0 128.603 130.600 -1.997 0.105 1.181 S1 C5 #9 C6 15 37 37 0 119.572 121.037 -1.465 0.036 0.755 S1 C5 #9 C10 15 37 37 0 120.990 121.037 -0.047 0.000 0.755 C6 C5 #9 C10 37 37 37 0 119.434 119.977 -0.543 0.004 0.669 C5 C6 #10 C7 37 37 37 0 120.265 119.977 0.288 0.001 0.669 C5 C6 #10 H9 37 37 5 0 120.486 120.571 -0.085 0.000 0.563 C7 C6 #10 H9 37 37 5 0 119.246 120.571 -1.325 0.022 0.563 C6 C7 #11 C8 37 37 37 0 120.025 119.977 0.048 0.000 0.669 C6 C7 #11 H10 37 37 5 0 119.970 120.571 -0.601 0.004 0.563 C8 C7 #11 H10 37 37 5 0 119.999 120.571 -0.572 0.004 0.563 C7 C8 #12 C9 37 37 37 0 119.963 119.977 -0.014 0.000 0.669 C7 C8 #12 H11 37 37 5 0 120.032 120.571 -0.539 0.004 0.563 C9 C8 #12 H11 37 37 5 0 119.993 120.571 -0.578 0.004 0.563 C8 C9 #13 C10 37 37 37 0 120.015 119.977 0.038 0.000 0.669 C8 C9 #13 H12 37 37 5 0 120.071 120.571 -0.500 0.003 0.563 C10 C9 #13 H12 37 37 5 0 119.905 120.571 -0.666 0.005 0.563 C5 C10 #14 C9 37 37 37 0 120.281 119.977 0.304 0.001 0.669 C5 C10 #14 H13 37 37 5 0 120.432 120.571 -0.139 0.000 0.563 C9 C10 #14 H13 37 37 5 0 119.273 120.571 -1.298 0.021 0.563 TOTAL ANGLE STRAIN ENERGY = 6.6511 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C5 1 15 37 0 99.715 2.604 0.034 0.011 0.048 C5 S1 #1 C1 37 15 1 0 99.715 2.604 0.016 0.025 0.229 S1 C1 #2 C2 15 1 1 0 113.420 6.023 0.034 0.111 0.217 C2 C1 #2 S1 1 1 15 0 113.420 6.023 0.034 0.072 0.139 S1 C1 #2 C4 15 1 41 0 106.953 5.972 0.034 0.253 0.500 C4 C1 #2 S1 41 1 15 0 106.953 5.972 0.036 0.160 0.300 S1 C1 #2 H1 15 1 5 0 109.448 -0.161 0.034 -0.003 0.255 H1 C1 #2 S1 5 1 15 0 109.448 -0.161 0.004 0.000 0.018 C2 C1 #2 C4 1 1 41 0 111.953 13.531 0.034 0.141 0.122 C4 C1 #2 C2 41 1 1 0 111.953 13.531 0.036 0.062 0.051 C2 C1 #2 H1 1 1 5 0 109.153 -1.396 0.034 -0.027 0.227 H1 C1 #2 C2 5 1 1 0 109.153 -1.396 0.004 -0.001 0.070 C4 C1 #2 H1 41 1 5 0 105.596 -3.308 0.036 -0.035 0.118 H1 C1 #2 C4 5 1 41 0 105.596 -3.308 0.004 -0.003 0.093 C1 C2 #3 N1 1 1 34 0 110.286 3.793 0.034 0.077 0.236 N1 C2 #3 C1 34 1 1 0 110.286 3.793 0.020 0.081 0.436 C1 C2 #3 C3 1 1 1 0 116.672 7.064 0.034 0.124 0.206 C3 C2 #3 C1 1 1 1 0 116.672 7.064 0.024 0.087 0.206 C1 C2 #3 H2 1 1 5 0 109.388 -1.161 0.034 -0.023 0.227 H2 C2 #3 C1 5 1 1 0 109.388 -1.161 0.003 -0.001 0.070 N1 C2 #3 C3 34 1 1 0 106.893 0.400 0.020 0.009 0.436 C3 C2 #3 N1 1 1 34 0 106.893 0.400 0.024 0.006 0.236 N1 C2 #3 H2 34 1 5 0 104.661 -1.563 0.020 -0.026 0.342 H2 C2 #3 N1 5 1 34 0 104.661 -1.563 0.003 0.000 -0.003 C3 C2 #3 H2 1 1 5 0 108.243 -2.306 0.024 -0.031 0.227 H2 C2 #3 C3 5 1 1 0 108.243 -2.306 0.003 -0.001 0.070 C2 N1 #4 H3 1 34 36 0 113.658 2.452 0.020 0.019 0.160 H3 N1 #4 C2 36 34 1 0 113.658 2.452 -0.006 0.000 -0.009 C2 N1 #4 H4 1 34 36 0 115.678 4.472 0.020 0.035 0.160 H4 N1 #4 C2 36 34 1 0 115.678 4.472 -0.008 0.001 -0.009 C2 N1 #4 H5 1 34 36 0 103.559 -7.647 0.020 -0.060 0.160 H5 N1 #4 C2 36 34 1 0 103.559 -7.647 0.035 0.006 -0.009 H3 N1 #4 H4 36 34 36 0 111.967 4.180 -0.006 -0.005 0.087 H4 N1 #4 H3 36 34 36 0 111.967 4.180 -0.008 -0.008 0.087 H3 N1 #4 H5 36 34 36 0 103.845 -3.942 -0.006 0.005 0.087 H5 N1 #4 H3 36 34 36 0 103.845 -3.942 0.035 -0.030 0.087 H4 N1 #4 H5 36 34 36 0 106.756 -1.031 -0.008 0.002 0.087 H5 N1 #4 H4 36 34 36 0 106.756 -1.031 0.035 -0.008 0.087 C2 C3 #5 H6 1 1 5 0 110.763 0.214 0.024 0.003 0.227 H6 C3 #5 C2 5 1 1 0 110.763 0.214 0.003 0.000 0.070 C2 C3 #5 H7 1 1 5 0 112.131 1.582 0.024 0.021 0.227 H7 C3 #5 C2 5 1 1 0 112.131 1.582 0.002 0.000 0.070 C2 C3 #5 H8 1 1 5 0 111.561 1.012 0.024 0.014 0.227 H8 C3 #5 C2 5 1 1 0 111.561 1.012 0.001 0.000 0.070 H6 C3 #5 H7 5 1 5 0 107.574 -1.262 0.003 -0.001 0.115 H7 C3 #5 H6 5 1 5 0 107.574 -1.262 0.002 -0.001 0.115 H6 C3 #5 H8 5 1 5 0 106.515 -2.321 0.003 -0.002 0.115 H8 C3 #5 H6 5 1 5 0 106.515 -2.321 0.001 -0.001 0.115 H7 C3 #5 H8 5 1 5 0 108.041 -0.795 0.002 0.000 0.115 H8 C3 #5 H7 5 1 5 0 108.041 -0.795 0.001 0.000 0.115 C1 C4 #6 O1 1 41 32 0 113.053 -1.636 0.036 -0.073 0.503 O1 C4 #6 C1 32 41 1 0 113.053 -1.636 0.018 -0.068 0.943 C1 C4 #6 O2 1 41 32 0 117.654 2.965 0.036 0.133 0.503 O2 C4 #6 C1 32 41 1 0 117.654 2.965 -0.007 -0.053 0.943 O1 C4 #6 O2 32 41 32 0 128.603 -1.997 0.018 -0.057 0.652 O2 C4 #6 O1 32 41 32 0 128.603 -1.997 -0.007 0.025 0.652 S1 C5 #9 C6 15 37 37 0 119.572 -1.465 0.016 -0.039 0.650 C6 C5 #9 S1 37 37 15 0 119.572 -1.465 0.024 -0.023 0.259 S1 C5 #9 C10 15 37 37 0 120.990 -0.047 0.016 -0.001 0.650 C10 C5 #9 S1 37 37 15 0 120.990 -0.047 0.024 -0.001 0.259 C6 C5 #9 C10 37 37 37 0 119.434 -0.543 0.024 0.013 -0.411 C10 C5 #9 C6 37 37 37 0 119.434 -0.543 0.024 0.013 -0.411 C5 C6 #10 C7 37 37 37 0 120.265 0.288 0.024 -0.007 -0.411 C7 C6 #10 C5 37 37 37 0 120.265 0.288 0.022 -0.007 -0.411 C5 C6 #10 H9 37 37 5 0 120.486 -0.085 0.024 -0.001 0.250 H9 C6 #10 C5 5 37 37 0 120.486 -0.085 0.004 0.000 0.279 C7 C6 #10 H9 37 37 5 0 119.246 -1.325 0.022 -0.019 0.250 H9 C6 #10 C7 5 37 37 0 119.246 -1.325 0.004 -0.003 0.279 C6 C7 #11 C8 37 37 37 0 120.025 0.048 0.022 -0.001 -0.411 C8 C7 #11 C6 37 37 37 0 120.025 0.048 0.020 -0.001 -0.411 C6 C7 #11 H10 37 37 5 0 119.970 -0.601 0.022 -0.008 0.250 H10 C7 #11 C6 5 37 37 0 119.970 -0.601 0.003 -0.001 0.279 C8 C7 #11 H10 37 37 5 0 119.999 -0.572 0.020 -0.007 0.250 H10 C7 #11 C8 5 37 37 0 119.999 -0.572 0.003 -0.001 0.279 C7 C8 #12 C9 37 37 37 0 119.963 -0.014 0.020 0.000 -0.411 C9 C8 #12 C7 37 37 37 0 119.963 -0.014 0.020 0.000 -0.411 C7 C8 #12 H11 37 37 5 0 120.032 -0.539 0.020 -0.007 0.250 H11 C8 #12 C7 5 37 37 0 120.032 -0.539 0.003 -0.001 0.279 C9 C8 #12 H11 37 37 5 0 119.993 -0.578 0.020 -0.007 0.250 H11 C8 #12 C9 5 37 37 0 119.993 -0.578 0.003 -0.001 0.279 C8 C9 #13 C10 37 37 37 0 120.015 0.038 0.020 -0.001 -0.411 C10 C9 #13 C8 37 37 37 0 120.015 0.038 0.022 -0.001 -0.411 C8 C9 #13 H12 37 37 5 0 120.071 -0.500 0.020 -0.006 0.250 H12 C9 #13 C8 5 37 37 0 120.071 -0.500 0.003 -0.001 0.279 C10 C9 #13 H12 37 37 5 0 119.905 -0.666 0.022 -0.009 0.250 H12 C9 #13 C10 5 37 37 0 119.905 -0.666 0.003 -0.002 0.279 C5 C10 #14 C9 37 37 37 0 120.281 0.304 0.024 -0.008 -0.411 C9 C10 #14 C5 37 37 37 0 120.281 0.304 0.022 -0.007 -0.411 C5 C10 #14 H13 37 37 5 0 120.432 -0.139 0.024 -0.002 0.250 H13 C10 #14 C5 5 37 37 0 120.432 -0.139 0.004 0.000 0.279 C9 C10 #14 H13 37 37 5 0 119.273 -1.298 0.022 -0.018 0.250 H13 C10 #14 C9 5 37 37 0 119.273 -1.298 0.004 -0.004 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7931 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C4 O1 O2 #8 1 41 32 32 7.695 0.231 0.178 C1 C4 O2 O1 #7 1 41 32 32 -7.995 0.249 0.178 O1 C4 O2 C1 #2 32 41 32 1 9.070 0.321 0.178 S1 C5 C6 C10 #14 15 37 37 37 0.619 0.000 0.025 S1 C5 C10 C6 #10 15 37 37 37 -0.628 0.000 0.025 C6 C5 C10 S1 #1 37 37 37 15 0.618 0.000 0.025 C5 C6 C7 H9 #23 37 37 37 5 -0.600 0.000 0.015 C5 C6 H9 C7 #11 37 37 5 37 0.601 0.000 0.015 C7 C6 H9 C5 #9 37 37 5 37 -0.594 0.000 0.015 C6 C7 C8 H10 #24 37 37 37 5 -0.797 0.000 0.015 C6 C7 H10 C8 #12 37 37 5 37 0.797 0.000 0.015 C8 C7 H10 C6 #10 37 37 5 37 -0.797 0.000 0.015 C7 C8 C9 H11 #25 37 37 37 5 -1.058 0.000 0.015 C7 C8 H11 C9 #13 37 37 5 37 1.059 0.000 0.015 C9 C8 H11 C7 #11 37 37 5 37 -1.058 0.000 0.015 C8 C9 C10 H12 #26 37 37 37 5 -0.923 0.000 0.015 C8 C9 H12 C10 #14 37 37 5 37 0.924 0.000 0.015 C10 C9 H12 C8 #12 37 37 5 37 -0.922 0.000 0.015 C5 C10 C9 H13 #27 37 37 37 5 1.184 0.000 0.015 C5 C10 H13 C9 #13 37 37 5 37 -1.186 0.000 0.015 C9 C10 H13 C5 #9 37 37 5 37 1.172 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.8064 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 C2 #3 N1 15 1 1 34 0 168.144 0.028 0.000 0.000 0.300 S1 C1 #2 C2 #3 C3 15 1 1 1 0 45.977 -0.244 -0.714 0.698 0.000 S1 C1 #2 C2 #3 H2 15 1 1 5 0 -77.264 0.154 1.142 -0.644 0.367 S1 C1 #2 C4 #6 O1 15 1 41 32 0 -131.884 0.333 0.000 0.600 0.000 S1 C1 #2 C4 #6 O2 15 1 41 32 0 56.810 0.420 0.000 0.600 0.000 S1 C5 #9 C6 #10 C7 15 37 37 37 0 179.305 0.001 0.000 7.000 0.000 S1 C5 #9 C6 #10 H9 15 37 37 5 0 -1.391 0.004 0.000 7.000 0.000 S1 C5 #9 C10 #14 C9 15 37 37 37 0 -179.349 0.001 0.000 7.000 0.000 S1 C5 #9 C10 #14 H13 15 37 37 5 0 2.025 0.009 0.000 7.000 0.000 C1 S1 #1 C5 #9 C6 1 15 37 37 0 -116.190 1.753 0.000 2.177 0.000 C1 S1 #1 C5 #9 C10 1 15 37 37 0 64.532 1.774 0.000 2.177 0.000 C1 C2 #3 N1 #4 H3 1 1 34 36 0 57.391 0.001 0.000 0.000 0.187 C1 C2 #3 N1 #4 H4 1 1 34 36 0 -171.020 0.010 0.000 0.000 0.187 C1 C2 #3 N1 #4 H5 1 1 34 36 0 -54.596 0.004 0.000 0.000 0.187 C1 C2 #3 C3 #5 H6 1 1 1 5 0 174.556 0.001 0.639 -0.630 0.264 C1 C2 #3 C3 #5 H7 1 1 1 5 0 54.372 0.095 0.639 -0.630 0.264 C1 C2 #3 C3 #5 H8 1 1 1 5 0 -66.973 -0.080 0.639 -0.630 0.264 C2 C1 #2 S1 #1 C5 1 1 15 37 0 72.113 0.039 0.000 0.000 0.400 C2 C1 #2 C4 #6 O1 1 1 41 32 0 -7.072 0.019 0.000 1.263 0.000 C2 C1 #2 C4 #6 O2 1 1 41 32 0 -178.378 0.001 0.000 1.263 0.000 N1 C2 #3 C1 #2 C4 34 1 1 41 0 47.000 0.033 0.000 0.000 0.300 N1 C2 #3 C1 #2 H1 34 1 1 5 0 -69.543 0.019 0.692 -0.530 0.278 N1 C2 #3 C3 #5 H6 34 1 1 5 0 50.635 0.265 0.692 -0.530 0.278 N1 C2 #3 C3 #5 H7 34 1 1 5 0 -69.549 0.019 0.692 -0.530 0.278 N1 C2 #3 C3 #5 H8 34 1 1 5 0 169.105 0.009 0.692 -0.530 0.278 C3 C2 #3 C1 #2 C4 1 1 1 41 0 -75.167 0.045 0.000 0.000 0.300 C3 C2 #3 C1 #2 H1 1 1 1 5 0 168.291 0.005 0.639 -0.630 0.264 C3 C2 #3 N1 #4 H3 1 1 34 36 0 -174.845 0.003 0.000 0.000 0.187 C3 C2 #3 N1 #4 H4 1 1 34 36 0 -43.256 0.034 0.000 0.000 0.187 C3 C2 #3 N1 #4 H5 1 1 34 36 0 73.168 0.021 0.000 0.000 0.187 C4 C1 #2 S1 #1 C5 41 1 15 37 0 -163.972 0.066 0.000 0.000 0.400 C4 C1 #2 C2 #3 H2 41 1 1 5 0 161.591 -0.030 0.000 0.000 -0.141 O1 C4 #6 C1 #2 H1 32 41 1 5 0 111.599 -0.101 0.000 0.000 -0.106 O2 C4 #6 C1 #2 H1 32 41 1 5 0 -59.707 0.000 0.000 0.000 -0.106 C5 S1 #1 C1 #2 H1 37 15 1 5 0 -50.037 0.031 0.000 0.000 0.459 C5 C6 #10 C7 #11 C8 37 37 37 37 0 0.500 0.001 0.000 7.000 0.000 C5 C6 #10 C7 #11 H10 37 37 37 5 0 179.580 0.000 0.000 7.000 0.000 C5 C10 #14 C9 #13 C8 37 37 37 37 0 -0.433 0.000 0.000 7.000 0.000 C5 C10 #14 C9 #13 H12 37 37 37 5 0 -179.368 0.001 0.000 7.000 0.000 C6 C5 #9 C10 #14 C9 37 37 37 37 0 1.372 0.004 0.000 7.000 0.000 C6 C5 #9 C10 #14 H13 37 37 37 5 0 -177.255 0.016 0.000 7.000 0.000 C6 C7 #11 C8 #12 C9 37 37 37 37 0 0.450 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H11 37 37 37 5 0 179.228 0.001 0.000 7.000 0.000 C7 C6 #10 C5 #9 C10 37 37 37 37 0 -1.405 0.004 0.000 7.000 0.000 C7 C8 #12 C9 #13 C10 37 37 37 37 0 -0.483 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H12 37 37 37 5 0 178.450 0.005 0.000 7.000 0.000 C8 C7 #11 C6 #10 H9 37 37 37 5 0 -178.812 0.003 0.000 7.000 0.000 C8 C9 #13 C10 #14 H13 37 37 37 5 0 178.209 0.007 0.000 7.000 0.000 C9 C8 #12 C7 #11 H10 37 37 37 5 0 -178.630 0.004 0.000 7.000 0.000 C10 C5 #9 C6 #10 H9 37 37 37 5 0 177.899 0.009 0.000 7.000 0.000 C10 C9 #13 C8 #12 H11 37 37 37 5 0 -179.262 0.001 0.000 7.000 0.000 H1 C1 #2 C2 #3 H2 5 1 1 5 0 45.049 -0.406 0.284 -1.386 0.314 H2 C2 #3 N1 #4 H3 5 1 34 36 0 -60.160 0.000 0.000 0.000 0.259 H2 C2 #3 N1 #4 H4 5 1 34 36 0 71.429 0.023 0.000 0.000 0.259 H2 C2 #3 N1 #4 H5 5 1 34 36 0 -172.147 0.011 0.000 0.000 0.259 H2 C2 #3 C3 #5 H6 5 1 1 5 0 -61.613 -0.863 0.284 -1.386 0.314 H2 C2 #3 C3 #5 H7 5 1 1 5 0 178.203 -0.001 0.284 -1.386 0.314 H2 C2 #3 C3 #5 H8 5 1 1 5 0 56.857 -0.750 0.284 -1.386 0.314 H9 C6 #10 C7 #11 H10 5 37 37 5 0 0.268 0.000 0.000 7.000 0.000 H10 C7 #11 C8 #12 H11 5 37 37 5 0 0.148 0.000 0.000 7.000 0.000 H11 C8 #12 C9 #13 H12 5 37 37 5 0 -0.328 0.000 0.000 7.000 0.000 H12 C9 #13 C10 #14 H13 5 37 37 5 0 -0.726 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.8149 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -36.810 34.998 67.824 -32.825 -74.549 2.740 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 S1 #1 4.156 -0.130 0.133 -0.263 16.745 4.162 0.130 C3 #5 S1 #1 3.205 1.474 2.905 -1.431 0.000 4.180 0.128 C4 #6 N1 #4 2.873 1.541 2.613 -1.072 -65.859 3.938 0.070 C4 #6 C3 #5 3.287 0.197 0.652 -0.455 0.000 3.961 0.068 O1 #7 S1 #1 3.729 -0.064 0.364 -0.428 19.660 4.075 0.120 O1 #7 C2 #3 2.640 2.612 4.049 -1.438 -41.917 3.795 0.069 O1 #7 N1 #4 2.390 6.636 9.324 -2.688 104.466 3.767 0.072 O1 #7 C3 #5 3.122 0.242 0.733 -0.491 0.000 3.795 0.069 O2 #8 S1 #1 3.047 1.948 3.526 -1.578 23.995 4.075 0.120 O2 #8 C2 #3 3.710 -0.068 0.092 -0.160 -29.986 3.795 0.069 O2 #8 N1 #4 4.057 -0.061 0.028 -0.089 62.072 3.767 0.072 C5 #9 C2 #3 3.337 0.257 0.744 -0.487 3.754 4.075 0.067 C5 #9 C3 #5 3.903 -0.061 0.115 -0.176 0.000 4.075 0.067 C5 #9 C4 #6 4.119 -0.067 0.062 -0.129 5.493 4.095 0.067 C5 #9 O2 #8 4.489 -0.044 0.012 -0.056 -6.683 3.955 0.064 C6 #10 C1 #2 3.801 -0.050 0.160 -0.210 -1.203 4.075 0.067 C6 #10 C2 #3 3.906 -0.062 0.114 -0.175 -6.333 4.075 0.067 C6 #10 C3 #5 4.071 -0.067 0.067 -0.134 0.000 4.075 0.067 C7 #11 S1 #1 4.059 -0.116 0.266 -0.381 3.014 4.286 0.134 C8 #12 S1 #1 4.580 -0.116 0.057 -0.173 3.566 4.286 0.134 C8 #12 C5 #9 2.799 3.909 5.745 -1.836 -1.331 4.193 0.068 C9 #13 S1 #1 4.072 -0.118 0.255 -0.373 3.004 4.286 0.134 C9 #13 C1 #2 4.528 -0.050 0.017 -0.067 -1.349 4.075 0.067 C9 #13 C6 #10 2.789 4.038 5.914 -1.876 1.974 4.193 0.068 C10 #14 C1 #2 3.280 0.355 0.900 -0.544 -1.391 4.075 0.067 C10 #14 C2 #3 3.998 -0.066 0.085 -0.151 -6.190 4.075 0.067 C10 #14 C4 #6 4.593 -0.048 0.015 -0.063 -9.719 4.095 0.067 C10 #14 C7 #11 2.789 4.043 5.921 -1.877 1.974 4.193 0.068 H1 #15 N1 #4 2.810 0.223 0.501 -0.277 0.000 3.563 0.030 H1 #15 C3 #5 3.526 -0.028 0.036 -0.064 0.000 3.599 0.028 H1 #15 O1 #7 2.983 0.003 0.156 -0.152 0.000 3.368 0.034 H1 #15 O2 #8 2.652 0.266 0.591 -0.325 0.000 3.368 0.034 H1 #15 C5 #9 2.845 0.383 0.699 -0.316 0.000 3.793 0.025 H1 #15 C6 #10 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025 H1 #15 C9 #13 4.031 -0.022 0.011 -0.033 0.000 3.793 0.025 H1 #15 C10 #14 2.852 0.370 0.681 -0.311 0.000 3.793 0.025 H2 #16 S1 #1 3.178 0.218 0.571 -0.353 0.000 3.929 0.044 H2 #16 C4 #6 3.479 -0.025 0.048 -0.073 0.000 3.633 0.027 H2 #16 O1 #7 3.681 -0.028 0.011 -0.038 0.000 3.368 0.034 H2 #16 C5 #9 3.058 0.127 0.326 -0.199 0.000 3.793 0.025 H2 #16 C6 #10 3.450 -0.011 0.080 -0.091 0.000 3.793 0.025 H2 #16 C10 #14 3.566 -0.020 0.054 -0.074 0.000 3.793 0.025 H2 #16 H1 #15 2.401 0.107 0.278 -0.172 0.000 2.970 0.022 H3 #17 C1 #2 2.736 0.083 0.296 -0.213 4.989 3.276 0.033 H3 #17 C3 #5 3.362 -0.032 0.024 -0.056 0.000 3.276 0.033 H3 #17 C4 #6 3.112 -0.027 0.068 -0.096 42.822 3.299 0.033 H3 #17 H1 #15 2.642 -0.018 0.043 -0.061 0.000 2.792 0.021 H3 #17 H2 #16 2.408 0.020 0.131 -0.111 0.000 2.792 0.021 H4 #18 C1 #2 3.420 -0.031 0.019 -0.050 4.005 3.276 0.033 H4 #18 C3 #5 2.593 0.234 0.535 -0.301 0.000 3.276 0.033 H4 #18 H2 #16 2.504 -0.004 0.082 -0.086 0.000 2.792 0.021 H5 #19 C1 #2 2.577 0.259 0.573 -0.314 5.290 3.276 0.033 H5 #19 C3 #5 2.674 0.136 0.383 -0.247 0.000 3.276 0.033 H5 #19 C4 #6 2.342 0.990 1.589 -0.599 56.594 3.299 0.033 H5 #19 O1 #7 1.490 2.849 3.865 -1.016 -87.320 2.494 0.019 H5 #19 H2 #16 2.910 -0.020 0.012 -0.032 0.000 2.792 0.021 H6 #20 S1 #1 4.255 -0.037 0.016 -0.053 0.000 3.929 0.044 H6 #20 C1 #2 3.548 -0.028 0.034 -0.062 0.000 3.599 0.028 H6 #20 N1 #4 2.607 0.634 1.082 -0.449 0.000 3.563 0.030 H6 #20 H2 #16 2.499 0.045 0.178 -0.133 0.000 2.970 0.022 H6 #20 H4 #18 2.322 0.058 0.198 -0.140 0.000 2.792 0.021 H7 #21 S1 #1 3.419 0.027 0.247 -0.220 0.000 3.929 0.044 H7 #21 C1 #2 2.872 0.174 0.417 -0.243 0.000 3.599 0.028 H7 #21 N1 #4 2.781 0.264 0.560 -0.296 0.000 3.563 0.030 H7 #21 C4 #6 3.011 0.082 0.268 -0.186 0.000 3.633 0.027 H7 #21 O1 #7 2.647 0.274 0.602 -0.329 0.000 3.368 0.034 H7 #21 H2 #16 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H7 #21 H5 #19 2.583 -0.014 0.056 -0.070 0.000 2.792 0.021 H8 #22 S1 #1 2.894 0.874 1.518 -0.644 0.000 3.929 0.044 H8 #22 C1 #2 2.955 0.102 0.304 -0.202 0.000 3.599 0.028 H8 #22 N1 #4 3.402 -0.027 0.053 -0.080 0.000 3.563 0.030 H8 #22 C4 #6 3.833 -0.025 0.014 -0.039 0.000 3.633 0.027 H8 #22 C5 #9 3.400 -0.004 0.096 -0.100 0.000 3.793 0.025 H8 #22 C6 #10 3.290 0.018 0.142 -0.124 0.000 3.793 0.025 H8 #22 H2 #16 2.479 0.055 0.194 -0.140 0.000 2.970 0.022 H9 #23 S1 #1 2.894 0.872 1.515 -0.643 -4.206 3.929 0.044 H9 #23 C3 #5 3.745 -0.026 0.017 -0.043 0.000 3.599 0.028 H9 #23 C8 #12 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H9 #23 C9 #13 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H9 #23 C10 #14 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H9 #23 H8 #22 2.776 -0.017 0.050 -0.067 0.000 2.970 0.022 H10 #24 C5 #9 3.407 -0.005 0.094 -0.099 1.097 3.793 0.025 H10 #24 C9 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H10 #24 C10 #14 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H10 #24 H9 #23 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H11 #25 C5 #9 3.886 -0.024 0.018 -0.042 1.285 3.793 0.025 H11 #25 C6 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H11 #25 C10 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H11 #25 H10 #24 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H12 #26 C5 #9 3.407 -0.005 0.094 -0.099 1.097 3.793 0.025 H12 #26 C6 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H12 #26 C7 #11 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H12 #26 H11 #25 2.482 0.053 0.191 -0.138 2.213 2.970 0.022 H13 #27 S1 #1 2.927 0.758 1.356 -0.599 -4.160 3.929 0.044 H13 #27 C1 #2 3.151 0.012 0.145 -0.133 1.930 3.599 0.028 H13 #27 C6 #10 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H13 #27 C7 #11 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H13 #27 C8 #12 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H13 #27 H1 #15 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H13 #27 H12 #26 2.470 0.059 0.202 -0.143 2.223 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,6,9-TRIOXABICYCLO(3.3.1)NONA-3,7-DIENE-4,8-DICARBALDEHYDE 981051415 New Structure Name/Conformational Index: GIKTUP RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 11 PI PAIR ON O OR S 9 SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 10 PI PAIR ON O OR S 11 SUBRING 2 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 C=C C3 #3 C=C C4 #4 CR C5 #5 C=C C6 #6 C=C C7 #7 C=OR C8 #8 C=OR O1 #9 OC=C O2 #10 OC=C O3 #11 OR O4 #12 O=CR O5 #13 O=CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 2 C3 #3 2 C4 #4 1 C5 #5 2 C6 #6 2 C7 #7 3 C8 #8 3 O1 #9 6 O2 #10 6 O3 #11 6 O4 #12 7 O5 #13 7 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 O1 #9 0.000 O2 #10 0.000 O3 #11 0.000 O4 #12 0.000 O5 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.698 C2 #2 -0.073 C3 #3 -0.124 C4 #4 0.698 C5 #5 -0.073 C6 #6 -0.124 C7 #7 0.496 C8 #8 0.496 O1 #9 -0.357 O2 #10 -0.357 O3 #11 -0.560 O4 #12 -0.570 O5 #13 -0.570 H1 #14 0.000 H2 #15 0.150 H3 #16 0.000 H4 #17 0.150 H5 #18 0.060 H6 #19 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -36.16500 Bond Stretching 0.89125 Angle Bending 8.03494 Out-of-Plane Bending 0.02084 Stretch-Bend 0.53330 Bond Torsion Rotatable Bonds -3.17397 Ring Bonds -7.99301 Total Torsion -11.16698 Nonbonded vdW Repulsion 46.04392 vdW Attraction -22.24706 Net vdW 23.79685 Electrostatic -58.27521 RMS gradient = 3.39E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C6 #6 1 2 0 1.494 1.482 0.012 0.046 4.539 C1 #1 O1 #9 1 6 0 1.446 1.418 0.028 0.267 5.047 C1 #1 O3 #11 1 6 0 1.435 1.418 0.017 0.102 5.047 C1 #1 H1 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #2 C3 #3 2 2 0 1.338 1.333 0.005 0.017 9.505 C2 #2 O1 #9 2 6 0 1.377 1.373 0.004 0.008 5.520 C2 #2 H2 #15 2 5 0 1.082 1.083 -0.001 0.000 5.170 C3 #3 C4 #4 2 1 0 1.494 1.482 0.012 0.046 4.539 C3 #3 C7 #7 2 3 1 1.469 1.468 0.001 0.001 4.565 C4 #4 O2 #10 1 6 0 1.446 1.418 0.028 0.265 5.047 C4 #4 O3 #11 1 6 0 1.435 1.418 0.017 0.102 5.047 C4 #4 H3 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #5 C6 #6 2 2 0 1.338 1.333 0.005 0.017 9.505 C5 #5 O2 #10 2 6 0 1.377 1.373 0.004 0.008 5.520 C5 #5 H4 #17 2 5 0 1.082 1.083 -0.001 0.000 5.170 C6 #6 C8 #8 2 3 1 1.469 1.468 0.001 0.000 4.565 C7 #7 O4 #12 3 7 0 1.224 1.222 0.002 0.004 12.950 C7 #7 H5 #18 3 5 0 1.103 1.101 0.002 0.001 4.650 C8 #8 O5 #13 3 7 0 1.224 1.222 0.002 0.004 12.950 C8 #8 H6 #19 3 5 0 1.103 1.101 0.002 0.002 4.650 TOTAL BOND STRAIN ENERGY = 0.8913 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C6 C1 #1 O1 2 1 6 0 110.762 108.699 2.063 0.099 1.074 C6 C1 #1 O3 2 1 6 0 108.553 108.699 -0.146 0.001 1.074 C6 C1 #1 H1 2 1 5 0 111.021 110.292 0.729 0.007 0.632 O1 C1 #1 O3 6 1 6 0 112.530 111.368 1.162 0.034 1.156 O1 C1 #1 H1 6 1 5 0 107.363 108.577 -1.214 0.025 0.781 O3 C1 #1 H1 6 1 5 0 106.548 108.577 -2.029 0.071 0.781 C3 C2 #2 O1 2 2 6 0 123.064 121.267 1.797 0.078 1.117 C3 C2 #2 H2 2 2 5 0 126.081 121.004 5.077 0.292 0.535 O1 C2 #2 H2 6 2 5 0 110.853 108.757 2.096 0.056 0.589 C2 C3 #3 C4 2 2 1 0 120.122 122.141 -2.019 0.061 0.672 C2 C3 #3 C7 2 2 3 1 120.429 111.297 9.132 0.933 0.545 C4 C3 #3 C7 1 2 3 1 119.394 116.104 3.290 0.162 0.698 C3 C4 #4 O2 2 1 6 0 110.766 108.699 2.067 0.099 1.074 C3 C4 #4 O3 2 1 6 0 108.551 108.699 -0.148 0.001 1.074 C3 C4 #4 H3 2 1 5 0 111.021 110.292 0.729 0.007 0.632 O2 C4 #4 O3 6 1 6 0 112.532 111.368 1.164 0.034 1.156 O2 C4 #4 H3 6 1 5 0 107.360 108.577 -1.217 0.026 0.781 O3 C4 #4 H3 6 1 5 0 106.547 108.577 -2.030 0.072 0.781 C6 C5 #5 O2 2 2 6 0 123.057 121.267 1.790 0.078 1.117 C6 C5 #5 H4 2 2 5 0 126.079 121.004 5.075 0.291 0.535 O2 C5 #5 H4 6 2 5 0 110.861 108.757 2.104 0.056 0.589 C1 C6 #6 C5 1 2 2 0 120.124 122.141 -2.017 0.061 0.672 C1 C6 #6 C8 1 2 3 1 119.390 116.104 3.286 0.161 0.698 C5 C6 #6 C8 2 2 3 1 120.431 111.297 9.134 0.933 0.545 C3 C7 #7 O4 2 3 7 1 122.449 122.623 -0.174 0.001 0.936 C3 C7 #7 H5 2 3 5 1 116.009 115.350 0.659 0.009 0.901 O4 C7 #7 H5 7 3 5 0 121.541 123.439 -1.898 0.054 0.670 C6 C8 #8 O5 2 3 7 1 122.456 122.623 -0.167 0.001 0.936 C6 C8 #8 H6 2 3 5 1 116.009 115.350 0.659 0.009 0.901 O5 C8 #8 H6 7 3 5 0 121.533 123.439 -1.906 0.054 0.670 C1 O1 #9 C2 1 6 2 0 113.994 103.614 10.380 2.118 0.967 C4 O2 #10 C5 1 6 2 0 113.999 103.614 10.385 2.120 0.967 C1 O3 #11 C4 1 6 1 0 108.045 106.926 1.119 0.033 1.197 TOTAL ANGLE STRAIN ENERGY = 8.0349 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C6 C1 #1 O1 2 1 6 0 110.762 2.063 0.012 0.011 0.183 O1 C1 #1 C6 6 1 2 0 110.762 2.063 0.028 0.056 0.387 C6 C1 #1 O3 2 1 6 0 108.553 -0.146 0.012 -0.001 0.183 O3 C1 #1 C6 6 1 2 0 108.553 -0.146 0.017 -0.002 0.387 C6 C1 #1 H1 2 1 5 0 111.021 0.729 0.012 0.005 0.234 H1 C1 #1 C6 5 1 2 0 111.021 0.729 0.002 0.000 0.088 O1 C1 #1 O3 6 1 6 0 112.530 1.162 0.028 0.026 0.320 O3 C1 #1 O1 6 1 6 0 112.530 1.162 0.017 0.016 0.320 O1 C1 #1 H1 6 1 5 0 107.363 -1.214 0.028 -0.037 0.436 H1 C1 #1 O1 5 1 6 0 107.363 -1.214 0.002 0.000 0.013 O3 C1 #1 H1 6 1 5 0 106.548 -2.029 0.017 -0.038 0.436 H1 C1 #1 O3 5 1 6 0 106.548 -2.029 0.002 0.000 0.013 C3 C2 #2 O1 2 2 6 0 123.064 1.797 0.005 0.003 0.118 O1 C2 #2 C3 6 2 2 0 123.064 1.797 0.004 0.011 0.576 C3 C2 #2 H2 2 2 5 0 126.081 5.077 0.005 0.013 0.207 H2 C2 #2 C3 5 2 2 0 126.081 5.077 -0.001 -0.002 0.157 O1 C2 #2 H2 6 2 5 0 110.853 2.096 0.004 0.012 0.502 H2 C2 #2 O1 5 2 6 0 110.853 2.096 -0.001 -0.001 0.213 C2 C3 #3 C4 2 2 1 0 120.122 -2.019 0.005 -0.005 0.207 C4 C3 #3 C2 1 2 2 0 120.122 -2.019 0.012 -0.012 0.203 C2 C3 #3 C7 2 2 3 2 120.429 9.132 0.005 0.018 0.155 C7 C3 #3 C2 3 2 2 2 120.429 9.132 0.001 0.003 0.112 C4 C3 #3 C7 1 2 3 2 119.394 3.290 0.012 0.024 0.244 C7 C3 #3 C4 3 2 1 2 119.394 3.290 0.001 0.003 0.292 C3 C4 #4 O2 2 1 6 0 110.766 2.067 0.012 0.011 0.183 O2 C4 #4 C3 6 1 2 0 110.766 2.067 0.028 0.056 0.387 C3 C4 #4 O3 2 1 6 0 108.551 -0.148 0.012 -0.001 0.183 O3 C4 #4 C3 6 1 2 0 108.551 -0.148 0.017 -0.002 0.387 C3 C4 #4 H3 2 1 5 0 111.021 0.729 0.012 0.005 0.234 H3 C4 #4 C3 5 1 2 0 111.021 0.729 0.002 0.000 0.088 O2 C4 #4 O3 6 1 6 0 112.532 1.164 0.028 0.026 0.320 O3 C4 #4 O2 6 1 6 0 112.532 1.164 0.017 0.016 0.320 O2 C4 #4 H3 6 1 5 0 107.360 -1.217 0.028 -0.037 0.436 H3 C4 #4 O2 5 1 6 0 107.360 -1.217 0.002 0.000 0.013 O3 C4 #4 H3 6 1 5 0 106.547 -2.030 0.017 -0.038 0.436 H3 C4 #4 O3 5 1 6 0 106.547 -2.030 0.002 0.000 0.013 C6 C5 #5 O2 2 2 6 0 123.057 1.790 0.005 0.003 0.118 O2 C5 #5 C6 6 2 2 0 123.057 1.790 0.004 0.011 0.576 C6 C5 #5 H4 2 2 5 0 126.079 5.075 0.005 0.013 0.207 H4 C5 #5 C6 5 2 2 0 126.079 5.075 -0.001 -0.002 0.157 O2 C5 #5 H4 6 2 5 0 110.861 2.104 0.004 0.012 0.502 H4 C5 #5 O2 5 2 6 0 110.861 2.104 -0.001 -0.001 0.213 C1 C6 #6 C5 1 2 2 0 120.124 -2.017 0.012 -0.012 0.203 C5 C6 #6 C1 2 2 1 0 120.124 -2.017 0.005 -0.005 0.207 C1 C6 #6 C8 1 2 3 2 119.390 3.286 0.012 0.024 0.244 C8 C6 #6 C1 3 2 1 2 119.390 3.286 0.001 0.003 0.292 C5 C6 #6 C8 2 2 3 2 120.431 9.134 0.005 0.018 0.155 C8 C6 #6 C5 3 2 2 2 120.431 9.134 0.001 0.003 0.112 C3 C7 #7 O4 2 3 7 1 122.449 -0.174 0.001 0.000 0.214 O4 C7 #7 C3 7 3 2 1 122.449 -0.174 0.002 -0.001 0.794 C3 C7 #7 H5 2 3 5 1 116.009 0.659 0.001 0.001 0.407 H5 C7 #7 C3 5 3 2 1 116.009 0.659 0.002 0.001 0.159 O4 C7 #7 H5 7 3 5 0 121.541 -1.898 0.002 -0.008 0.805 H5 C7 #7 O4 5 3 7 0 121.541 -1.898 0.002 0.000 0.032 C6 C8 #8 O5 2 3 7 1 122.456 -0.167 0.001 0.000 0.214 O5 C8 #8 C6 7 3 2 1 122.456 -0.167 0.002 -0.001 0.794 C6 C8 #8 H6 2 3 5 1 116.009 0.659 0.001 0.001 0.407 H6 C8 #8 C6 5 3 2 1 116.009 0.659 0.002 0.001 0.159 O5 C8 #8 H6 7 3 5 0 121.533 -1.906 0.002 -0.008 0.805 H6 C8 #8 O5 5 3 7 0 121.533 -1.906 0.002 0.000 0.032 C1 O1 #9 C2 1 6 2 0 113.994 10.380 0.028 0.114 0.157 C2 O1 #9 C1 2 6 1 0 113.994 10.380 0.004 0.043 0.375 C4 O2 #10 C5 1 6 2 0 113.999 10.385 0.028 0.114 0.157 C5 O2 #10 C4 2 6 1 0 113.999 10.385 0.004 0.043 0.375 C1 O3 #11 C4 1 6 1 0 108.045 1.119 0.017 0.015 0.309 C4 O3 #11 C1 1 6 1 0 108.045 1.119 0.017 0.015 0.309 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5333 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 C2 O1 H2 #15 2 2 6 5 -0.427 0.000 0.027 C3 C2 H2 O1 #9 2 2 5 6 0.443 0.000 0.027 O1 C2 H2 C3 #3 6 2 5 2 -0.383 0.000 0.027 C2 C3 C4 C7 #7 2 2 1 3 -2.337 0.003 0.026 C2 C3 C7 C4 #4 2 2 3 1 2.345 0.003 0.026 C4 C3 C7 C2 #2 1 2 3 2 -2.320 0.003 0.026 C6 C5 O2 H4 #17 2 2 6 5 -0.427 0.000 0.027 C6 C5 H4 O2 #10 2 2 5 6 0.442 0.000 0.027 O2 C5 H4 C6 #6 6 2 5 2 -0.383 0.000 0.027 C1 C6 C5 C8 #8 1 2 2 3 2.338 0.003 0.026 C1 C6 C8 C5 #5 1 2 3 2 -2.321 0.003 0.026 C5 C6 C8 C1 #1 2 2 3 1 2.345 0.003 0.026 C3 C7 O4 H5 #18 2 3 7 5 -0.329 0.000 0.113 C3 C7 H5 O4 #12 2 3 5 7 0.309 0.000 0.113 O4 C7 H5 C3 #3 7 3 5 2 -0.326 0.000 0.113 C6 C8 O5 H6 #19 2 3 7 5 -0.338 0.000 0.113 C6 C8 H6 O5 #13 2 3 5 7 0.317 0.000 0.113 O5 C8 H6 C6 #6 7 3 5 2 -0.335 0.000 0.113 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0208 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C6 #6 C5 #5 O2 1 2 2 6 0 2.926 0.031 0.000 12.000 0.000 C1 C6 #6 C5 #5 H4 1 2 2 5 0 -177.602 0.021 0.000 12.000 0.000 C1 C6 #6 C8 #8 O5 1 2 3 7 1 0.681 -0.719 -0.401 2.028 -0.318 C1 C6 #6 C8 #8 H6 1 2 3 5 1 -179.695 0.000 0.497 2.405 0.357 C1 O1 #9 C2 #2 C3 1 6 2 2 0 2.696 -2.993 -1.953 3.953 -1.055 C1 O1 #9 C2 #2 H2 1 6 2 5 0 -176.847 0.021 1.951 3.936 1.130 C1 O3 #11 C4 #4 C3 1 6 1 2 0 -56.994 0.001 0.000 0.000 0.200 C1 O3 #11 C4 #4 O2 1 6 1 6 0 65.970 -0.414 0.229 -0.710 0.722 C1 O3 #11 C4 #4 H3 1 6 1 5 0 -176.626 0.006 0.571 0.319 0.570 C2 C3 #3 C4 #4 O2 2 2 1 6 0 -98.993 -0.293 0.425 0.168 -0.875 C2 C3 #3 C4 #4 O3 2 2 1 6 0 25.031 -0.115 0.425 0.168 -0.875 C2 C3 #3 C4 #4 H3 2 2 1 5 0 141.825 -0.482 0.501 -0.410 -0.535 C2 C3 #3 C7 #7 O4 2 2 3 7 1 -176.632 0.007 0.362 1.978 0.000 C2 C3 #3 C7 #7 H5 2 2 3 5 1 3.001 -0.876 -0.295 2.024 -0.590 C2 O1 #9 C1 #1 C6 2 6 1 2 0 84.623 0.072 0.000 0.000 0.200 C2 O1 #9 C1 #1 O3 2 6 1 6 0 -37.090 0.064 0.000 0.000 0.200 C2 O1 #9 C1 #1 H1 2 6 1 5 0 -154.013 0.121 0.000 0.000 0.306 C3 C4 #4 O2 #10 C5 2 1 6 2 0 84.622 0.072 0.000 0.000 0.200 C4 C3 #3 C2 #2 O1 1 2 2 6 0 2.924 0.031 0.000 12.000 0.000 C4 C3 #3 C2 #2 H2 1 2 2 5 0 -177.605 0.021 0.000 12.000 0.000 C4 C3 #3 C7 #7 O4 1 2 3 7 1 0.676 -0.719 -0.401 2.028 -0.318 C4 C3 #3 C7 #7 H5 1 2 3 5 1 -179.690 0.000 0.497 2.405 0.357 C4 O2 #10 C5 #5 C6 1 6 2 2 0 2.699 -2.993 -1.953 3.953 -1.055 C4 O2 #10 C5 #5 H4 1 6 2 5 0 -176.845 0.021 1.951 3.936 1.130 C4 O3 #11 C1 #1 C6 1 6 1 2 0 -56.988 0.001 0.000 0.000 0.200 C4 O3 #11 C1 #1 O1 1 6 1 6 0 65.973 -0.414 0.229 -0.710 0.722 C4 O3 #11 C1 #1 H1 1 6 1 5 0 -176.621 0.006 0.571 0.319 0.570 C5 C6 #6 C1 #1 O1 2 2 1 6 0 -98.994 -0.293 0.425 0.168 -0.875 C5 C6 #6 C1 #1 O3 2 2 1 6 0 25.026 -0.115 0.425 0.168 -0.875 C5 C6 #6 C1 #1 H1 2 2 1 5 0 141.823 -0.482 0.501 -0.410 -0.535 C5 C6 #6 C8 #8 O5 2 2 3 7 1 -176.627 0.007 0.362 1.978 0.000 C5 C6 #6 C8 #8 H6 2 2 3 5 1 2.997 -0.876 -0.295 2.024 -0.590 C5 O2 #10 C4 #4 O3 2 6 1 6 0 -37.092 0.064 0.000 0.000 0.200 C5 O2 #10 C4 #4 H3 2 6 1 5 0 -154.013 0.121 0.000 0.000 0.306 C7 C3 #3 C2 #2 O1 3 2 2 6 0 -179.787 0.000 0.000 12.000 0.000 C7 C3 #3 C2 #2 H2 3 2 2 5 0 -0.316 0.000 0.000 12.000 0.000 C7 C3 #3 C4 #4 O2 3 2 1 6 2 83.690 0.000 0.000 0.000 0.000 C7 C3 #3 C4 #4 O3 3 2 1 6 2 -152.287 0.000 0.000 0.000 0.000 C7 C3 #3 C4 #4 H3 3 2 1 5 2 -35.492 -0.039 0.000 0.000 -0.108 C8 C6 #6 C1 #1 O1 3 2 1 6 2 83.689 0.000 0.000 0.000 0.000 C8 C6 #6 C1 #1 O3 3 2 1 6 2 -152.290 0.000 0.000 0.000 0.000 C8 C6 #6 C1 #1 H1 3 2 1 5 2 -35.493 -0.039 0.000 0.000 -0.108 C8 C6 #6 C5 #5 O2 3 2 2 6 0 -179.786 0.000 0.000 12.000 0.000 C8 C6 #6 C5 #5 H4 3 2 2 5 0 -0.314 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -11.1670 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -37.652 23.797 46.044 -22.247 -58.275 -3.174 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #3 C1 #1 2.703 4.066 5.938 -1.872 -7.819 4.075 0.067 C5 #5 C2 #2 3.474 0.204 0.665 -0.461 0.506 4.193 0.068 C5 #5 C3 #3 3.104 1.249 2.199 -0.950 0.717 4.193 0.068 C6 #6 C2 #2 3.104 1.250 2.199 -0.950 0.717 4.193 0.068 C6 #6 C3 #3 3.228 0.738 1.477 -0.739 1.553 4.193 0.068 C6 #6 C4 #4 2.703 4.067 5.939 -1.872 -7.819 4.075 0.067 C7 #7 C1 #1 4.172 -0.062 0.035 -0.096 27.216 3.961 0.068 C7 #7 C5 #5 4.179 -0.066 0.052 -0.117 -2.853 4.095 0.067 C7 #7 C6 #6 4.566 -0.049 0.016 -0.066 -4.414 4.095 0.067 C8 #8 C2 #2 4.179 -0.066 0.052 -0.117 -2.853 4.095 0.067 C8 #8 C3 #3 4.566 -0.049 0.016 -0.066 -4.414 4.095 0.067 C8 #8 C4 #4 4.172 -0.062 0.035 -0.096 27.217 3.961 0.068 O1 #9 C4 #4 2.843 0.986 1.831 -0.846 -21.439 3.771 0.068 O1 #9 C5 #5 3.291 0.153 0.554 -0.401 1.949 3.936 0.063 O1 #9 C7 #7 3.727 -0.066 0.086 -0.152 -11.656 3.799 0.067 O1 #9 C8 #8 3.244 0.091 0.465 -0.375 -13.365 3.799 0.067 O2 #10 C1 #1 2.843 0.986 1.832 -0.846 -21.439 3.771 0.068 O2 #10 C2 #2 3.291 0.153 0.554 -0.402 1.949 3.936 0.063 O2 #10 C7 #7 3.244 0.090 0.465 -0.375 -13.364 3.799 0.067 O2 #10 C8 #8 3.727 -0.066 0.086 -0.152 -11.656 3.799 0.067 O2 #10 O1 #9 3.551 -0.076 0.078 -0.155 11.733 3.558 0.076 O3 #11 C2 #2 2.685 2.900 4.375 -1.476 3.737 3.936 0.063 O3 #11 C5 #5 2.686 2.899 4.374 -1.475 3.737 3.936 0.063 O3 #11 C7 #7 3.703 -0.066 0.093 -0.159 -18.418 3.799 0.067 O3 #11 C8 #8 3.703 -0.066 0.093 -0.159 -18.419 3.799 0.067 O4 #12 C2 #2 3.555 -0.025 0.204 -0.229 2.886 3.916 0.061 O4 #12 C4 #4 2.872 0.770 1.515 -0.746 -33.921 3.747 0.067 O4 #12 O2 #10 3.369 -0.069 0.136 -0.205 19.748 3.526 0.076 O5 #13 C1 #1 2.872 0.770 1.515 -0.746 -33.921 3.747 0.067 O5 #13 C5 #5 3.555 -0.025 0.204 -0.229 2.886 3.916 0.061 O5 #13 O1 #9 3.369 -0.069 0.136 -0.205 19.748 3.526 0.076 H1 #14 C2 #2 3.237 0.034 0.171 -0.138 0.000 3.793 0.025 H1 #14 C3 #3 3.710 -0.024 0.033 -0.057 0.000 3.793 0.025 H1 #14 C4 #4 3.259 -0.010 0.097 -0.107 0.000 3.599 0.028 H1 #14 C5 #5 3.284 0.019 0.145 -0.125 0.000 3.793 0.025 H1 #14 C8 #8 2.712 0.456 0.820 -0.365 0.000 3.633 0.027 H1 #14 O5 #13 2.606 0.242 0.563 -0.322 0.000 3.280 0.036 H2 #15 C1 #1 3.311 -0.017 0.080 -0.097 7.762 3.599 0.028 H2 #15 C4 #4 3.481 -0.027 0.043 -0.070 7.387 3.599 0.028 H2 #15 C6 #6 3.999 -0.022 0.012 -0.035 -1.523 3.793 0.025 H2 #15 C7 #7 2.748 0.383 0.718 -0.335 6.618 3.633 0.027 H3 #16 C1 #1 3.259 -0.010 0.097 -0.107 0.000 3.599 0.028 H3 #16 C2 #2 3.284 0.019 0.145 -0.125 0.000 3.793 0.025 H3 #16 C5 #5 3.237 0.034 0.171 -0.138 0.000 3.793 0.025 H3 #16 C6 #6 3.710 -0.024 0.033 -0.057 0.000 3.793 0.025 H3 #16 C7 #7 2.712 0.455 0.820 -0.365 0.000 3.633 0.027 H3 #16 O4 #12 2.606 0.241 0.563 -0.322 0.000 3.280 0.036 H4 #17 C1 #1 3.481 -0.027 0.043 -0.070 7.387 3.599 0.028 H4 #17 C3 #3 3.999 -0.022 0.012 -0.035 -1.523 3.793 0.025 H4 #17 C4 #4 3.311 -0.017 0.080 -0.097 7.762 3.599 0.028 H4 #17 C8 #8 2.748 0.383 0.718 -0.335 6.618 3.633 0.027 H5 #18 C2 #2 2.636 0.938 1.452 -0.514 -0.408 3.793 0.025 H5 #18 C4 #4 3.532 -0.028 0.036 -0.063 2.913 3.599 0.028 H5 #18 H2 #15 2.485 0.052 0.189 -0.137 1.179 2.970 0.022 H6 #19 C1 #1 3.532 -0.028 0.036 -0.063 2.913 3.599 0.028 H6 #19 C5 #5 2.636 0.938 1.452 -0.514 -0.408 3.793 0.025 H6 #19 H4 #17 2.485 0.052 0.189 -0.137 1.179 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,4,5,11-TETRACHLORO-2,5,7,10-DIMETHANO-3-AZABICYCLO(4.4.0) 981051415 New Structure Name/Conformational Index: GIMJIV RING 1 HAS 4 SUBRINGS SUBRING 1 has 2 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 0 PI electrons SUBRING 4 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL3 #2 CL CL4 #3 CL CL11 #4 CL N1 #5 N=C C1 #6 CR C3 #7 C=N C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C10 #14 CR C11 #15 CR C12 #16 CR H5 #17 HC H6 #18 HC H71 #19 HC H72 #20 HC H81 #21 HC H82 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H121 #26 HC H122 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL3 #2 12 CL4 #3 12 CL11 #4 12 N1 #5 9 C1 #6 1 C3 #7 3 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C10 #14 1 C11 #15 1 C12 #16 1 H5 #17 5 H6 #18 5 H71 #19 5 H72 #20 5 H81 #21 5 H82 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H121 #26 5 H122 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL3 #2 0.000 CL4 #3 0.000 CL11 #4 0.000 N1 #5 0.000 C1 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000 H5 #17 0.000 H6 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H121 #26 0.000 H122 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 CL3 #2 -0.209 CL4 #3 -0.290 CL11 #4 -0.290 N1 #5 -0.696 C1 #6 0.536 C3 #7 0.598 C4 #8 0.351 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.290 C12 #16 0.000 H5 #17 0.000 H6 #18 0.000 H71 #19 0.000 H72 #20 0.000 H81 #21 0.000 H82 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H121 #26 0.000 H122 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 85.50404 Bond Stretching 5.80925 Angle Bending 51.01743 Out-of-Plane Bending 0.05893 Stretch-Bend -4.07816 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 5.56425 Total Torsion 5.56425 Nonbonded vdW Repulsion 64.35798 vdW Attraction -42.78898 Net vdW 21.56900 Electrostatic 5.56334 RMS gradient = 2.74E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #6 12 1 0 1.751 1.773 -0.022 0.113 2.974 CL3 #2 C3 #7 12 3 0 1.693 1.715 -0.022 0.123 3.449 CL4 #3 C4 #8 12 1 0 1.743 1.773 -0.030 0.205 2.974 CL11 #4 C11 #15 12 1 0 1.783 1.773 0.010 0.021 2.974 N1 #5 C1 #6 9 1 0 1.491 1.458 0.033 0.353 4.763 N1 #5 C3 #7 9 3 0 1.306 1.290 0.016 0.180 10.077 C1 #6 C10 #14 1 1 0 1.553 1.508 0.045 0.563 4.258 C1 #6 C11 #15 1 1 0 1.548 1.508 0.040 0.451 4.258 C3 #7 C4 #8 3 1 0 1.500 1.492 0.008 0.017 4.190 C4 #8 C5 #9 1 1 0 1.549 1.508 0.041 0.466 4.258 C4 #8 C11 #15 1 1 0 1.536 1.508 0.028 0.235 4.258 C5 #9 C6 #10 1 1 0 1.546 1.508 0.038 0.406 4.258 C5 #9 C10 #14 1 1 0 1.554 1.508 0.046 0.597 4.258 C5 #9 H5 #17 1 5 0 1.099 1.093 0.006 0.013 4.766 C6 #10 C7 #11 1 1 0 1.549 1.508 0.041 0.464 4.258 C6 #10 C12 #16 1 1 0 1.532 1.508 0.024 0.170 4.258 C6 #10 H6 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766 C7 #11 C8 #12 1 1 0 1.546 1.508 0.038 0.408 4.258 C7 #11 H71 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #11 H72 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #12 C9 #13 1 1 0 1.548 1.508 0.040 0.461 4.258 C8 #12 H81 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #12 H82 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #13 C10 #14 1 1 0 1.544 1.508 0.036 0.369 4.258 C9 #13 C12 #16 1 1 0 1.530 1.508 0.022 0.138 4.258 C9 #13 H9 #23 1 5 0 1.091 1.093 -0.002 0.001 4.766 C10 #14 H10 #24 1 5 0 1.099 1.093 0.006 0.013 4.766 C11 #15 H11 #25 1 5 0 1.096 1.093 0.003 0.004 4.766 C12 #16 H121 #26 1 5 0 1.085 1.093 -0.008 0.023 4.766 C12 #16 H122 #27 1 5 0 1.098 1.093 0.005 0.007 4.766 TOTAL BOND STRAIN ENERGY = 5.8093 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #5 C3 1 9 3 0 100.009 106.409 -6.400 0.824 0.878 CL1 C1 #6 N1 12 1 9 0 111.378 109.152 2.226 0.125 1.173 CL1 C1 #6 C10 12 1 1 0 112.738 108.679 4.059 0.371 1.056 CL1 C1 #6 C11 12 1 1 0 116.036 108.679 7.357 1.189 1.056 N1 C1 #6 C10 9 1 1 0 111.012 108.194 2.818 0.194 1.136 N1 C1 #6 C11 9 1 1 0 104.213 108.194 -3.981 0.406 1.136 C10 C1 #6 C11 1 1 1 0 100.744 109.608 -8.864 1.556 0.851 CL3 C3 #7 N1 12 3 9 0 121.636 118.046 3.590 0.291 1.056 CL3 C3 #7 C4 12 3 1 0 123.895 113.972 9.923 2.023 1.007 N1 C3 #7 C4 9 3 1 0 114.400 119.788 -5.388 0.646 0.978 CL4 C4 #8 C3 12 1 3 0 117.046 106.064 10.982 2.773 1.136 CL4 C4 #8 C5 12 1 1 0 113.957 108.679 5.278 0.621 1.056 CL4 C4 #8 C11 12 1 1 0 116.784 108.679 8.105 1.435 1.056 C3 C4 #8 C5 3 1 1 0 109.564 107.517 2.047 0.070 0.777 C3 C4 #8 C11 3 1 1 0 95.952 107.517 -11.565 2.462 0.777 C5 C4 #8 C11 1 1 1 0 101.169 109.608 -8.439 1.407 0.851 C4 C5 #9 C6 1 1 1 0 122.330 109.608 12.722 2.751 0.851 C4 C5 #9 C10 1 1 1 0 101.966 109.608 -7.642 1.148 0.851 C4 C5 #9 H5 1 1 5 0 108.869 110.549 -1.680 0.040 0.636 C6 C5 #9 C10 1 1 1 0 102.664 109.608 -6.944 0.943 0.851 C6 C5 #9 H5 1 1 5 0 110.180 110.549 -0.369 0.002 0.636 C10 C5 #9 H5 1 1 5 0 109.879 110.549 -0.670 0.006 0.636 C5 C6 #10 C7 1 1 1 0 106.796 109.608 -2.812 0.150 0.851 C5 C6 #10 C12 1 1 1 0 105.429 109.608 -4.179 0.335 0.851 C5 C6 #10 H6 1 1 5 0 114.524 110.549 3.975 0.214 0.636 C7 C6 #10 C12 1 1 1 0 99.080 109.608 -10.528 2.220 0.851 C7 C6 #10 H6 1 1 5 0 113.563 110.549 3.014 0.124 0.636 C12 C6 #10 H6 1 1 5 0 115.920 110.549 5.372 0.387 0.636 C6 C7 #11 C8 1 1 1 0 102.942 109.608 -6.666 0.868 0.851 C6 C7 #11 H71 1 1 5 0 110.821 110.549 0.272 0.001 0.636 C6 C7 #11 H72 1 1 5 0 112.949 110.549 2.400 0.079 0.636 C8 C7 #11 H71 1 1 5 0 110.018 110.549 -0.531 0.004 0.636 C8 C7 #11 H72 1 1 5 0 112.070 110.549 1.521 0.032 0.636 H71 C7 #11 H72 5 1 5 0 108.007 108.836 -0.829 0.008 0.516 C7 C8 #12 C9 1 1 1 0 102.989 109.608 -6.619 0.855 0.851 C7 C8 #12 H81 1 1 5 0 110.014 110.549 -0.535 0.004 0.636 C7 C8 #12 H82 1 1 5 0 112.052 110.549 1.503 0.031 0.636 C9 C8 #12 H81 1 1 5 0 110.842 110.549 0.293 0.001 0.636 C9 C8 #12 H82 1 1 5 0 112.886 110.549 2.337 0.075 0.636 H81 C8 #12 H82 5 1 5 0 108.026 108.836 -0.810 0.007 0.516 C8 C9 #13 C10 1 1 1 0 107.004 109.608 -2.604 0.129 0.851 C8 C9 #13 C12 1 1 1 0 99.225 109.608 -10.383 2.157 0.851 C8 C9 #13 H9 1 1 5 0 113.591 110.549 3.042 0.126 0.636 C10 C9 #13 C12 1 1 1 0 105.099 109.608 -4.509 0.391 0.851 C10 C9 #13 H9 1 1 5 0 114.496 110.549 3.947 0.211 0.636 C12 C9 #13 H9 1 1 5 0 115.916 110.549 5.367 0.387 0.636 C1 C10 #14 C5 1 1 1 0 101.654 109.608 -7.954 1.246 0.851 C1 C10 #14 C9 1 1 1 0 122.494 109.608 12.886 2.819 0.851 C1 C10 #14 H10 1 1 5 0 108.897 110.549 -1.652 0.038 0.636 C5 C10 #14 C9 1 1 1 0 103.010 109.608 -6.598 0.850 0.851 C5 C10 #14 H10 1 1 5 0 109.669 110.549 -0.880 0.011 0.636 C9 C10 #14 H10 1 1 5 0 110.115 110.549 -0.434 0.003 0.636 CL11 C11 #15 C1 12 1 1 0 115.744 108.679 7.065 1.098 1.056 CL11 C11 #15 C4 12 1 1 0 115.417 108.679 6.738 1.001 1.056 CL11 C11 #15 H11 12 1 5 0 107.593 108.162 -0.569 0.005 0.698 C1 C11 #15 C4 1 1 1 0 90.421 109.608 -19.187 7.788 0.851 C1 C11 #15 H11 1 1 5 0 113.463 110.549 2.914 0.116 0.636 C4 C11 #15 H11 1 1 5 0 113.712 110.549 3.163 0.136 0.636 C6 C12 #16 C9 1 1 1 0 94.084 109.608 -15.524 4.983 0.851 C6 C12 #16 H121 1 1 5 0 115.892 110.549 5.343 0.383 0.636 C6 C12 #16 H122 1 1 5 0 112.530 110.549 1.981 0.054 0.636 C9 C12 #16 H121 1 1 5 0 115.149 110.549 4.600 0.286 0.636 C9 C12 #16 H122 1 1 5 0 112.597 110.549 2.048 0.058 0.636 H121 C12 #16 H122 5 1 5 0 106.518 108.836 -2.318 0.062 0.516 TOTAL ANGLE STRAIN ENERGY = 51.0174 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #5 C3 1 9 3 0 100.009 -6.400 0.033 -0.174 0.326 C3 N1 #5 C1 3 9 1 0 100.009 -6.400 0.016 -0.149 0.580 CL1 C1 #6 N1 12 1 9 0 111.378 2.226 -0.022 -0.063 0.500 N1 C1 #6 CL1 9 1 12 0 111.378 2.226 0.033 0.056 0.300 CL1 C1 #6 C10 12 1 1 0 112.738 4.059 -0.022 -0.088 0.386 C10 C1 #6 CL1 1 1 12 0 112.738 4.059 0.045 0.080 0.176 CL1 C1 #6 C11 12 1 1 0 116.036 7.357 -0.022 -0.160 0.386 C11 C1 #6 CL1 1 1 12 0 116.036 7.357 0.040 0.130 0.176 N1 C1 #6 C10 9 1 1 0 111.012 2.818 0.033 0.070 0.300 C10 C1 #6 N1 1 1 9 0 111.012 2.818 0.045 0.095 0.300 N1 C1 #6 C11 9 1 1 0 104.213 -3.981 0.033 -0.099 0.300 C11 C1 #6 N1 1 1 9 0 104.213 -3.981 0.040 -0.120 0.300 C10 C1 #6 C11 1 1 1 0 100.744 -8.864 0.045 -0.205 0.206 C11 C1 #6 C10 1 1 1 0 100.744 -8.864 0.040 -0.183 0.206 CL3 C3 #7 N1 12 3 9 0 121.636 3.590 -0.022 -0.098 0.500 N1 C3 #7 CL3 9 3 12 0 121.636 3.590 0.016 0.043 0.300 CL3 C3 #7 C4 12 3 1 0 123.895 9.923 -0.022 -0.271 0.500 C4 C3 #7 CL3 1 3 12 0 123.895 9.923 0.008 0.057 0.300 N1 C3 #7 C4 9 3 1 0 114.400 -5.388 0.016 -0.065 0.300 C4 C3 #7 N1 1 3 9 0 114.400 -5.388 0.008 -0.031 0.300 CL4 C4 #8 C3 12 1 3 0 117.046 10.982 -0.030 -0.414 0.500 C3 C4 #8 CL4 3 1 12 0 117.046 10.982 0.008 0.063 0.300 CL4 C4 #8 C5 12 1 1 0 113.957 5.278 -0.030 -0.154 0.386 C5 C4 #8 CL4 1 1 12 0 113.957 5.278 0.041 0.095 0.176 CL4 C4 #8 C11 12 1 1 0 116.784 8.105 -0.030 -0.236 0.386 C11 C4 #8 CL4 1 1 12 0 116.784 8.105 0.028 0.102 0.176 C3 C4 #8 C5 3 1 1 0 109.564 2.047 0.008 0.004 0.092 C5 C4 #8 C3 1 1 3 0 109.564 2.047 0.041 0.044 0.211 C3 C4 #8 C11 3 1 1 0 95.952 -11.565 0.008 -0.020 0.092 C11 C4 #8 C3 1 1 3 0 95.952 -11.565 0.028 -0.174 0.211 C5 C4 #8 C11 1 1 1 0 101.169 -8.439 0.041 -0.177 0.206 C11 C4 #8 C5 1 1 1 0 101.169 -8.439 0.028 -0.124 0.206 C4 C5 #9 C6 1 1 1 0 122.330 12.722 0.041 0.267 0.206 C6 C5 #9 C4 1 1 1 0 122.330 12.722 0.038 0.249 0.206 C4 C5 #9 C10 1 1 1 0 101.966 -7.642 0.041 -0.161 0.206 C10 C5 #9 C4 1 1 1 0 101.966 -7.642 0.046 -0.183 0.206 C4 C5 #9 H5 1 1 5 0 108.869 -1.680 0.041 -0.039 0.227 H5 C5 #9 C4 5 1 1 0 108.869 -1.680 0.006 -0.002 0.070 C6 C5 #9 C10 1 1 1 0 102.664 -6.944 0.038 -0.136 0.206 C10 C5 #9 C6 1 1 1 0 102.664 -6.944 0.046 -0.166 0.206 C6 C5 #9 H5 1 1 5 0 110.180 -0.369 0.038 -0.008 0.227 H5 C5 #9 C6 5 1 1 0 110.180 -0.369 0.006 0.000 0.070 C10 C5 #9 H5 1 1 5 0 109.879 -0.670 0.046 -0.018 0.227 H5 C5 #9 C10 5 1 1 0 109.879 -0.670 0.006 -0.001 0.070 C5 C6 #10 C7 1 1 1 0 106.796 -2.812 0.038 -0.055 0.206 C7 C6 #10 C5 1 1 1 0 106.796 -2.812 0.041 -0.059 0.206 C5 C6 #10 C12 1 1 1 0 105.429 -4.179 0.038 -0.082 0.206 C12 C6 #10 C5 1 1 1 0 105.429 -4.179 0.024 -0.052 0.206 C5 C6 #10 H6 1 1 5 0 114.524 3.975 0.038 0.086 0.227 H6 C6 #10 C5 5 1 1 0 114.524 3.975 -0.002 -0.001 0.070 C7 C6 #10 C12 1 1 1 0 99.080 -10.528 0.041 -0.221 0.206 C12 C6 #10 C7 1 1 1 0 99.080 -10.528 0.024 -0.131 0.206 C7 C6 #10 H6 1 1 5 0 113.563 3.014 0.041 0.070 0.227 H6 C6 #10 C7 5 1 1 0 113.563 3.014 -0.002 -0.001 0.070 C12 C6 #10 H6 1 1 5 0 115.920 5.372 0.024 0.074 0.227 H6 C6 #10 C12 5 1 1 0 115.920 5.372 -0.002 -0.002 0.070 C6 C7 #11 C8 1 1 1 0 102.942 -6.666 0.041 -0.140 0.206 C8 C7 #11 C6 1 1 1 0 102.942 -6.666 0.038 -0.131 0.206 C6 C7 #11 H71 1 1 5 0 110.821 0.272 0.041 0.006 0.227 H71 C7 #11 C6 5 1 1 0 110.821 0.272 0.003 0.000 0.070 C6 C7 #11 H72 1 1 5 0 112.949 2.400 0.041 0.055 0.227 H72 C7 #11 C6 5 1 1 0 112.949 2.400 0.002 0.001 0.070 C8 C7 #11 H71 1 1 5 0 110.018 -0.531 0.038 -0.011 0.227 H71 C7 #11 C8 5 1 1 0 110.018 -0.531 0.003 0.000 0.070 C8 C7 #11 H72 1 1 5 0 112.070 1.521 0.038 0.033 0.227 H72 C7 #11 C8 5 1 1 0 112.070 1.521 0.002 0.000 0.070 H71 C7 #11 H72 5 1 5 0 108.007 -0.829 0.003 -0.001 0.115 H72 C7 #11 H71 5 1 5 0 108.007 -0.829 0.002 0.000 0.115 C7 C8 #12 C9 1 1 1 0 102.989 -6.619 0.038 -0.130 0.206 C9 C8 #12 C7 1 1 1 0 102.989 -6.619 0.040 -0.138 0.206 C7 C8 #12 H81 1 1 5 0 110.014 -0.535 0.038 -0.012 0.227 H81 C8 #12 C7 5 1 1 0 110.014 -0.535 0.003 0.000 0.070 C7 C8 #12 H82 1 1 5 0 112.052 1.503 0.038 0.032 0.227 H82 C8 #12 C7 5 1 1 0 112.052 1.503 0.002 0.000 0.070 C9 C8 #12 H81 1 1 5 0 110.842 0.293 0.040 0.007 0.227 H81 C8 #12 C9 5 1 1 0 110.842 0.293 0.003 0.000 0.070 C9 C8 #12 H82 1 1 5 0 112.886 2.337 0.040 0.054 0.227 H82 C8 #12 C9 5 1 1 0 112.886 2.337 0.002 0.001 0.070 H81 C8 #12 H82 5 1 5 0 108.026 -0.810 0.003 -0.001 0.115 H82 C8 #12 H81 5 1 5 0 108.026 -0.810 0.002 0.000 0.115 C8 C9 #13 C10 1 1 1 0 107.004 -2.604 0.040 -0.054 0.206 C10 C9 #13 C8 1 1 1 0 107.004 -2.604 0.036 -0.048 0.206 C8 C9 #13 C12 1 1 1 0 99.225 -10.383 0.040 -0.217 0.206 C12 C9 #13 C8 1 1 1 0 99.225 -10.383 0.022 -0.116 0.206 C8 C9 #13 H9 1 1 5 0 113.591 3.042 0.040 0.070 0.227 H9 C9 #13 C8 5 1 1 0 113.591 3.042 -0.002 -0.001 0.070 C10 C9 #13 C12 1 1 1 0 105.099 -4.509 0.036 -0.084 0.206 C12 C9 #13 C10 1 1 1 0 105.099 -4.509 0.022 -0.051 0.206 C10 C9 #13 H9 1 1 5 0 114.496 3.947 0.036 0.081 0.227 H9 C9 #13 C10 5 1 1 0 114.496 3.947 -0.002 -0.001 0.070 C12 C9 #13 H9 1 1 5 0 115.916 5.367 0.022 0.066 0.227 H9 C9 #13 C12 5 1 1 0 115.916 5.367 -0.002 -0.002 0.070 C1 C10 #14 C5 1 1 1 0 101.654 -7.954 0.045 -0.184 0.206 C5 C10 #14 C1 1 1 1 0 101.654 -7.954 0.046 -0.190 0.206 C1 C10 #14 C9 1 1 1 0 122.494 12.886 0.045 0.299 0.206 C9 C10 #14 C1 1 1 1 0 122.494 12.886 0.036 0.240 0.206 C1 C10 #14 H10 1 1 5 0 108.897 -1.652 0.045 -0.042 0.227 H10 C10 #14 C1 5 1 1 0 108.897 -1.652 0.006 -0.002 0.070 C5 C10 #14 C9 1 1 1 0 103.010 -6.598 0.046 -0.158 0.206 C9 C10 #14 C5 1 1 1 0 103.010 -6.598 0.036 -0.123 0.206 C5 C10 #14 H10 1 1 5 0 109.669 -0.880 0.046 -0.023 0.227 H10 C10 #14 C5 5 1 1 0 109.669 -0.880 0.006 -0.001 0.070 C9 C10 #14 H10 1 1 5 0 110.115 -0.434 0.036 -0.009 0.227 H10 C10 #14 C9 5 1 1 0 110.115 -0.434 0.006 0.000 0.070 CL11 C11 #15 C1 12 1 1 0 115.744 7.065 0.010 0.069 0.386 C1 C11 #15 CL11 1 1 12 0 115.744 7.065 0.040 0.125 0.176 CL11 C11 #15 C4 12 1 1 0 115.417 6.738 0.010 0.065 0.386 C4 C11 #15 CL11 1 1 12 0 115.417 6.738 0.028 0.085 0.176 CL11 C11 #15 H11 12 1 5 0 107.593 -0.569 0.010 -0.005 0.380 H11 C11 #15 CL11 5 1 12 0 107.593 -0.569 0.003 0.000 -0.018 C1 C11 #15 C4 1 1 1 0 90.421 -19.187 0.040 -0.397 0.206 C4 C11 #15 C1 1 1 1 0 90.421 -19.187 0.028 -0.283 0.206 C1 C11 #15 H11 1 1 5 0 113.463 2.914 0.040 0.066 0.227 H11 C11 #15 C1 5 1 1 0 113.463 2.914 0.003 0.002 0.070 C4 C11 #15 H11 1 1 5 0 113.712 3.163 0.028 0.051 0.227 H11 C11 #15 C4 5 1 1 0 113.712 3.163 0.003 0.002 0.070 C6 C12 #16 C9 1 1 1 0 94.084 -15.524 0.024 -0.194 0.206 C9 C12 #16 C6 1 1 1 0 94.084 -15.524 0.022 -0.174 0.206 C6 C12 #16 H121 1 1 5 0 115.892 5.343 0.024 0.073 0.227 H121 C12 #16 C6 5 1 1 0 115.892 5.343 -0.008 -0.008 0.070 C6 C12 #16 H122 1 1 5 0 112.530 1.981 0.024 0.027 0.227 H122 C12 #16 C6 5 1 1 0 112.530 1.981 0.005 0.002 0.070 C9 C12 #16 H121 1 1 5 0 115.149 4.600 0.022 0.057 0.227 H121 C12 #16 C9 5 1 1 0 115.149 4.600 -0.008 -0.007 0.070 C9 C12 #16 H122 1 1 5 0 112.597 2.048 0.022 0.025 0.227 H122 C12 #16 C9 5 1 1 0 112.597 2.048 0.005 0.002 0.070 H121 C12 #16 H122 5 1 5 0 106.518 -2.318 -0.008 0.005 0.115 H122 C12 #16 H121 5 1 5 0 106.518 -2.318 0.005 -0.003 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -4.0782 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- CL3 C3 N1 C4 #8 12 3 9 1 -2.658 0.020 0.130 CL3 C3 C4 N1 #5 12 3 1 9 2.727 0.021 0.130 N1 C3 C4 CL3 #2 9 3 1 12 -2.485 0.018 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0589 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #6 N1 #5 C3 12 1 9 3 0 159.268 0.000 0.000 0.000 0.000 CL1 C1 #6 C10 #14 C5 12 1 1 1 0 -163.399 0.131 -0.678 0.417 0.624 CL1 C1 #6 C10 #14 C9 12 1 1 1 0 82.780 0.226 -0.678 0.417 0.624 CL1 C1 #6 C10 #14 H10 12 1 1 5 0 -47.686 0.278 0.678 -0.602 0.398 CL1 C1 #6 C11 #15 CL11 12 1 1 12 0 -58.565 0.001 0.000 0.000 0.893 CL1 C1 #6 C11 #15 C4 12 1 1 1 0 -177.253 0.004 -0.678 0.417 0.624 CL1 C1 #6 C11 #15 H11 12 1 1 5 0 66.542 -0.021 0.678 -0.602 0.398 CL3 C3 #7 N1 #5 C1 12 3 9 1 0 -179.185 0.003 0.000 16.000 0.000 CL3 C3 #7 C4 #8 CL4 12 3 1 12 0 19.924 0.272 0.000 0.400 0.300 CL3 C3 #7 C4 #8 C5 12 3 1 1 0 -111.780 0.631 0.000 0.400 0.300 CL3 C3 #7 C4 #8 C11 12 3 1 1 0 144.113 0.333 0.000 0.400 0.300 CL4 C4 #8 C3 #7 N1 12 1 3 9 0 -163.071 0.089 0.000 0.400 0.300 CL4 C4 #8 C5 #9 C6 12 1 1 1 0 -81.688 0.201 -0.678 0.417 0.624 CL4 C4 #8 C5 #9 C10 12 1 1 1 0 164.773 0.111 -0.678 0.417 0.624 CL4 C4 #8 C5 #9 H5 12 1 1 5 0 48.684 0.257 0.678 -0.602 0.398 CL4 C4 #8 C11 #15 CL11 12 1 1 12 0 56.254 0.009 0.000 0.000 0.893 CL4 C4 #8 C11 #15 C1 12 1 1 1 0 175.227 0.011 -0.678 0.417 0.624 CL4 C4 #8 C11 #15 H11 12 1 1 5 0 -68.791 -0.041 0.678 -0.602 0.398 CL11 C11 #15 C1 #6 N1 12 1 1 9 0 64.271 0.004 0.000 0.000 0.300 CL11 C11 #15 C1 #6 C10 12 1 1 1 0 179.393 0.000 -0.678 0.417 0.624 CL11 C11 #15 C4 #8 C3 12 1 1 3 0 -68.131 0.013 0.000 0.000 0.300 CL11 C11 #15 C4 #8 C5 12 1 1 1 0 -179.462 0.000 -0.678 0.417 0.624 N1 C1 #6 C10 #14 C5 9 1 1 1 0 70.843 0.024 0.000 0.000 0.300 N1 C1 #6 C10 #14 C9 9 1 1 1 0 -42.978 0.056 0.000 0.000 0.300 N1 C1 #6 C10 #14 H10 9 1 1 5 0 -173.444 0.009 0.000 0.000 0.300 N1 C1 #6 C11 #15 C4 9 1 1 1 5 -54.417 -0.339 0.200 -0.800 1.500 N1 C1 #6 C11 #15 H11 9 1 1 5 0 -170.622 0.018 0.000 0.000 0.300 N1 C3 #7 C4 #8 C5 9 3 1 1 0 65.226 0.335 0.000 0.400 0.300 N1 C3 #7 C4 #8 C11 9 3 1 1 5 -38.881 0.000 0.000 0.000 0.000 C1 N1 #5 C3 #7 C4 1 9 3 1 5 3.734 0.051 0.000 12.000 0.000 C1 C10 #14 C5 #9 C4 1 1 1 1 5 0.512 1.270 0.144 -0.547 1.126 C1 C10 #14 C5 #9 C6 1 1 1 1 0 -126.928 0.777 0.103 0.681 0.332 C1 C10 #14 C5 #9 H5 1 1 1 5 0 115.864 -0.069 0.639 -0.630 0.264 C1 C10 #14 C9 #13 C8 1 1 1 1 0 -175.472 0.009 0.103 0.681 0.332 C1 C10 #14 C9 #13 C12 1 1 1 1 0 79.687 0.801 0.103 0.681 0.332 C1 C10 #14 C9 #13 H9 1 1 1 5 0 -48.657 0.198 0.639 -0.630 0.264 C1 C11 #15 C4 #8 C3 1 1 1 3 5 50.842 -0.233 0.200 -0.800 1.500 C1 C11 #15 C4 #8 C5 1 1 1 1 5 -60.489 -0.307 0.144 -0.547 1.126 C3 N1 #5 C1 #6 C10 3 9 1 1 0 -74.219 0.000 0.000 0.000 0.000 C3 N1 #5 C1 #6 C11 3 9 1 1 5 33.436 0.000 0.000 0.000 0.000 C3 C4 #8 C5 #9 C6 3 1 1 1 0 51.623 -0.036 0.066 -0.156 0.143 C3 C4 #8 C5 #9 C10 3 1 1 1 0 -61.915 -0.073 0.066 -0.156 0.143 C3 C4 #8 C5 #9 H5 3 1 1 5 0 -178.004 0.000 -0.256 0.058 0.000 C3 C4 #8 C11 #15 H11 3 1 1 5 0 166.824 0.000 -0.256 0.058 0.000 C4 C5 #9 C6 #10 C7 1 1 1 1 0 174.295 0.014 0.103 0.681 0.332 C4 C5 #9 C6 #10 C12 1 1 1 1 0 -80.973 0.814 0.103 0.681 0.332 C4 C5 #9 C6 #10 H6 1 1 1 5 0 47.661 0.217 0.639 -0.630 0.264 C4 C5 #9 C10 #14 C9 1 1 1 1 0 128.147 0.758 0.103 0.681 0.332 C4 C5 #9 C10 #14 H10 1 1 1 5 0 -114.633 -0.075 0.639 -0.630 0.264 C4 C11 #15 C1 #6 C10 1 1 1 1 5 60.705 -0.308 0.144 -0.547 1.126 C5 C4 #8 C11 #15 H11 1 1 1 5 0 55.494 0.076 0.639 -0.630 0.264 C5 C6 #10 C7 #11 C8 1 1 1 1 0 71.959 0.715 0.103 0.681 0.332 C5 C6 #10 C7 #11 H71 1 1 1 5 0 -170.449 0.003 0.639 -0.630 0.264 C5 C6 #10 C7 #11 H72 1 1 1 5 0 -49.104 0.190 0.639 -0.630 0.264 C5 C6 #10 C12 #16 C9 1 1 1 1 5 -50.694 -0.144 0.144 -0.547 1.126 C5 C6 #10 C12 #16 H121 1 1 1 5 0 69.854 -0.109 0.639 -0.630 0.264 C5 C6 #10 C12 #16 H122 1 1 1 5 0 -167.224 0.006 0.639 -0.630 0.264 C5 C10 #14 C1 #6 C11 1 1 1 1 5 -39.070 0.216 0.144 -0.547 1.126 C5 C10 #14 C9 #13 C8 1 1 1 1 0 71.388 0.708 0.103 0.681 0.332 C5 C10 #14 C9 #13 C12 1 1 1 1 5 -33.452 0.428 0.144 -0.547 1.126 C5 C10 #14 C9 #13 H9 1 1 1 5 0 -161.797 0.010 0.639 -0.630 0.264 C6 C5 #9 C4 #8 C11 1 1 1 1 0 152.129 0.302 0.103 0.681 0.332 C6 C5 #9 C10 #14 C9 1 1 1 1 5 0.707 1.270 0.144 -0.547 1.126 C6 C5 #9 C10 #14 H10 1 1 1 5 0 117.927 -0.059 0.639 -0.630 0.264 C6 C7 #11 C8 #12 C9 1 1 1 1 5 0.301 1.270 0.144 -0.547 1.126 C6 C7 #11 C8 #12 H81 1 1 1 5 0 118.506 -0.056 0.639 -0.630 0.264 C6 C7 #11 C8 #12 H82 1 1 1 5 0 -121.303 -0.043 0.639 -0.630 0.264 C6 C12 #16 C9 #13 C8 1 1 1 1 5 -59.484 -0.297 0.144 -0.547 1.126 C6 C12 #16 C9 #13 C10 1 1 1 1 5 51.045 -0.153 0.144 -0.547 1.126 C6 C12 #16 C9 #13 H9 1 1 1 5 0 178.531 0.000 0.639 -0.630 0.264 C7 C6 #10 C5 #9 C10 1 1 1 1 0 -72.520 0.721 0.103 0.681 0.332 C7 C6 #10 C5 #9 H5 1 1 1 5 0 44.474 0.280 0.639 -0.630 0.264 C7 C6 #10 C12 #16 C9 1 1 1 1 5 59.652 -0.299 0.144 -0.547 1.126 C7 C6 #10 C12 #16 H121 1 1 1 5 0 -179.801 0.000 0.639 -0.630 0.264 C7 C6 #10 C12 #16 H122 1 1 1 5 0 -56.878 0.054 0.639 -0.630 0.264 C7 C8 #12 C9 #13 C10 1 1 1 1 0 -72.130 0.717 0.103 0.681 0.332 C7 C8 #12 C9 #13 C12 1 1 1 1 5 36.873 0.297 0.144 -0.547 1.126 C7 C8 #12 C9 #13 H9 1 1 1 5 0 160.521 0.011 0.639 -0.630 0.264 C8 C7 #11 C6 #10 C12 1 1 1 1 5 -37.290 0.282 0.144 -0.547 1.126 C8 C7 #11 C6 #10 H6 1 1 1 5 0 -160.838 0.011 0.639 -0.630 0.264 C8 C9 #13 C10 #14 H10 1 1 1 5 0 -45.517 0.259 0.639 -0.630 0.264 C8 C9 #13 C12 #16 H121 1 1 1 5 0 179.374 0.000 0.639 -0.630 0.264 C8 C9 #13 C12 #16 H122 1 1 1 5 0 56.990 0.052 0.639 -0.630 0.264 C9 C8 #12 C7 #11 H71 1 1 1 5 0 -117.856 -0.059 0.639 -0.630 0.264 C9 C8 #12 C7 #11 H72 1 1 1 5 0 121.962 -0.040 0.639 -0.630 0.264 C9 C10 #14 C1 #6 C11 1 1 1 1 0 -152.891 0.288 0.103 0.681 0.332 C9 C10 #14 C5 #9 H5 1 1 1 5 0 -116.501 -0.066 0.639 -0.630 0.264 C9 C12 #16 C6 #10 H6 1 1 1 5 0 -178.492 0.000 0.639 -0.630 0.264 C10 C1 #6 C11 #15 H11 1 1 1 5 0 -55.500 0.076 0.639 -0.630 0.264 C10 C5 #9 C4 #8 C11 1 1 1 1 5 38.591 0.234 0.144 -0.547 1.126 C10 C5 #9 C6 #10 C12 1 1 1 1 5 32.213 0.475 0.144 -0.547 1.126 C10 C5 #9 C6 #10 H6 1 1 1 5 0 160.847 0.011 0.639 -0.630 0.264 C10 C9 #13 C8 #12 H81 1 1 1 5 0 170.247 0.003 0.639 -0.630 0.264 C10 C9 #13 C8 #12 H82 1 1 1 5 0 48.907 0.193 0.639 -0.630 0.264 C10 C9 #13 C12 #16 H121 1 1 1 5 0 -70.097 -0.111 0.639 -0.630 0.264 C10 C9 #13 C12 #16 H122 1 1 1 5 0 167.519 0.005 0.639 -0.630 0.264 C11 C1 #6 C10 #14 H10 1 1 1 5 0 76.643 -0.156 0.639 -0.630 0.264 C11 C4 #8 C5 #9 H5 1 1 1 5 0 -77.498 -0.160 0.639 -0.630 0.264 C12 C6 #10 C5 #9 H5 1 1 1 5 0 149.207 0.017 0.639 -0.630 0.264 C12 C6 #10 C7 #11 H71 1 1 1 5 0 80.302 -0.171 0.639 -0.630 0.264 C12 C6 #10 C7 #11 H72 1 1 1 5 0 -158.353 0.013 0.639 -0.630 0.264 C12 C9 #13 C8 #12 H81 1 1 1 5 0 -80.750 -0.172 0.639 -0.630 0.264 C12 C9 #13 C8 #12 H82 1 1 1 5 0 157.910 0.013 0.639 -0.630 0.264 C12 C9 #13 C10 #14 H10 1 1 1 5 0 -150.357 0.017 0.639 -0.630 0.264 H5 C5 #9 C6 #10 H6 5 1 1 5 0 -82.159 -1.104 0.284 -1.386 0.314 H5 C5 #9 C10 #14 H10 5 1 1 5 0 0.719 0.598 0.284 -1.386 0.314 H6 C6 #10 C7 #11 H71 5 1 1 5 0 -43.246 -0.349 0.284 -1.386 0.314 H6 C6 #10 C7 #11 H72 5 1 1 5 0 78.099 -1.090 0.284 -1.386 0.314 H6 C6 #10 C12 #16 H121 5 1 1 5 0 -57.944 -0.777 0.284 -1.386 0.314 H6 C6 #10 C12 #16 H122 5 1 1 5 0 64.978 -0.931 0.284 -1.386 0.314 H71 C7 #11 C8 #12 H81 5 1 1 5 0 0.349 0.598 0.284 -1.386 0.314 H71 C7 #11 C8 #12 H82 5 1 1 5 0 120.539 -0.644 0.284 -1.386 0.314 H72 C7 #11 C8 #12 H81 5 1 1 5 0 -119.833 -0.658 0.284 -1.386 0.314 H72 C7 #11 C8 #12 H82 5 1 1 5 0 0.358 0.598 0.284 -1.386 0.314 H81 C8 #12 C9 #13 H9 5 1 1 5 0 42.898 -0.337 0.284 -1.386 0.314 H82 C8 #12 C9 #13 H9 5 1 1 5 0 -78.442 -1.092 0.284 -1.386 0.314 H9 C9 #13 C10 #14 H10 5 1 1 5 0 81.298 -1.103 0.284 -1.386 0.314 H9 C9 #13 C12 #16 H121 5 1 1 5 0 57.390 -0.763 0.284 -1.386 0.314 H9 C9 #13 C12 #16 H122 5 1 1 5 0 -64.995 -0.931 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 5.5642 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 27.132 21.569 64.358 -42.789 5.563 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL3 #2 CL1 #1 5.249 -0.096 0.010 -0.106 3.798 4.089 0.276 CL4 #3 CL3 #2 3.280 1.567 3.879 -2.312 4.533 4.089 0.276 CL11 #4 CL1 #1 3.460 0.491 2.128 -1.637 5.967 4.089 0.276 CL11 #4 CL3 #2 4.121 -0.275 0.250 -0.525 4.825 4.089 0.276 CL11 #4 CL4 #3 3.429 0.622 2.355 -1.733 6.020 4.089 0.276 N1 #5 CL4 #3 3.921 -0.137 0.152 -0.289 12.659 3.952 0.137 N1 #5 CL11 #4 3.143 0.901 2.113 -1.213 15.741 3.952 0.137 C1 #6 CL3 #2 3.806 -0.118 0.268 -0.387 -7.235 4.017 0.136 C1 #6 CL4 #3 3.881 -0.130 0.210 -0.341 -9.848 4.017 0.136 C3 #7 CL1 #1 3.713 -0.081 0.391 -0.472 -11.478 4.038 0.136 C3 #7 CL11 #4 3.011 2.290 4.114 -1.824 -14.110 4.038 0.136 C4 #8 CL1 #1 3.883 -0.130 0.209 -0.339 -6.445 4.017 0.136 C5 #9 CL1 #1 4.013 -0.136 0.138 -0.274 0.000 4.017 0.136 C5 #9 CL3 #2 3.795 -0.116 0.278 -0.394 0.000 4.017 0.136 C5 #9 CL11 #4 4.070 -0.135 0.115 -0.250 0.000 4.017 0.136 C5 #9 N1 #5 2.938 0.908 1.730 -0.822 0.000 3.867 0.069 C6 #10 CL3 #2 3.923 -0.134 0.183 -0.317 0.000 4.017 0.136 C6 #10 CL4 #3 3.626 -0.042 0.488 -0.530 0.000 4.017 0.136 C6 #10 N1 #5 3.572 -0.045 0.188 -0.233 0.000 3.867 0.069 C6 #10 C1 #6 3.495 0.003 0.298 -0.295 0.000 3.938 0.068 C6 #10 C3 #7 3.113 0.540 1.187 -0.647 0.000 3.961 0.068 C7 #11 CL4 #3 4.833 -0.069 0.012 -0.081 0.000 4.017 0.136 C7 #11 C1 #6 4.376 -0.051 0.017 -0.068 0.000 3.938 0.068 C7 #11 C3 #7 4.540 -0.044 0.011 -0.055 0.000 3.961 0.068 C7 #11 C4 #8 3.966 -0.068 0.062 -0.129 0.000 3.938 0.068 C8 #12 CL1 #1 4.833 -0.069 0.012 -0.081 0.000 4.017 0.136 C8 #12 C1 #6 3.973 -0.067 0.060 -0.128 0.000 3.938 0.068 C8 #12 C4 #8 4.374 -0.051 0.017 -0.068 0.000 3.938 0.068 C8 #12 C5 #9 2.926 1.191 2.118 -0.927 0.000 3.938 0.068 C9 #13 CL1 #1 3.624 -0.041 0.491 -0.532 0.000 4.017 0.136 C9 #13 CL3 #2 4.726 -0.077 0.016 -0.093 0.000 4.017 0.136 C9 #13 N1 #5 3.080 0.443 1.049 -0.606 0.000 3.867 0.069 C9 #13 C3 #7 3.501 0.010 0.313 -0.303 0.000 3.961 0.068 C9 #13 C4 #8 3.509 -0.003 0.284 -0.287 0.000 3.938 0.068 C10 #14 CL3 #2 4.372 -0.111 0.045 -0.156 0.000 4.017 0.136 C10 #14 CL4 #3 4.021 -0.136 0.134 -0.270 0.000 4.017 0.136 C10 #14 CL11 #4 4.078 -0.134 0.112 -0.246 0.000 4.017 0.136 C10 #14 C3 #7 2.814 2.039 3.275 -1.235 0.000 3.961 0.068 C10 #14 C7 #11 2.932 1.162 2.078 -0.916 0.000 3.938 0.068 C11 #15 CL3 #2 3.817 -0.120 0.259 -0.380 -3.904 4.017 0.136 C11 #15 C6 #10 3.821 -0.066 0.099 -0.165 0.000 3.938 0.068 C11 #15 C9 #13 3.830 -0.066 0.097 -0.163 0.000 3.938 0.068 C12 #16 CL1 #1 4.596 -0.089 0.023 -0.112 0.000 4.017 0.136 C12 #16 CL3 #2 3.799 -0.116 0.275 -0.392 0.000 4.017 0.136 C12 #16 CL4 #3 4.608 -0.088 0.023 -0.110 0.000 4.017 0.136 C12 #16 N1 #5 3.048 0.527 1.175 -0.649 0.000 3.867 0.069 C12 #16 C1 #6 3.304 0.152 0.577 -0.425 0.000 3.938 0.068 C12 #16 C3 #7 3.055 0.716 1.445 -0.729 0.000 3.961 0.068 C12 #16 C4 #8 3.320 0.133 0.544 -0.411 0.000 3.938 0.068 C12 #16 C11 #15 4.182 -0.060 0.031 -0.091 0.000 3.938 0.068 H5 #17 CL4 #3 2.873 0.531 1.085 -0.554 0.000 3.713 0.053 H5 #17 C1 #6 3.127 0.019 0.159 -0.140 0.000 3.599 0.028 H5 #17 C3 #7 3.436 -0.023 0.056 -0.079 0.000 3.633 0.027 H5 #17 C7 #11 2.590 0.728 1.199 -0.471 0.000 3.599 0.028 H5 #17 C8 #12 3.197 0.001 0.122 -0.121 0.000 3.599 0.028 H5 #17 C9 #13 3.146 0.013 0.148 -0.135 0.000 3.599 0.028 H5 #17 C11 #15 2.743 0.352 0.679 -0.326 0.000 3.599 0.028 H5 #17 C12 #16 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028 H6 #18 CL3 #2 3.732 -0.052 0.049 -0.102 0.000 3.713 0.053 H6 #18 CL4 #3 3.410 -0.030 0.153 -0.183 0.000 3.713 0.053 H6 #18 C3 #7 3.359 -0.018 0.073 -0.092 0.000 3.633 0.027 H6 #18 C4 #8 2.990 0.079 0.267 -0.187 0.000 3.599 0.028 H6 #18 C8 #12 3.399 -0.024 0.058 -0.082 0.000 3.599 0.028 H6 #18 C9 #13 3.282 -0.013 0.089 -0.102 0.000 3.599 0.028 H6 #18 C10 #14 3.406 -0.024 0.056 -0.080 0.000 3.599 0.028 H6 #18 H5 #17 2.725 -0.012 0.063 -0.076 0.000 2.970 0.022 H71 #19 C5 #9 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028 H71 #19 C9 #13 3.152 0.011 0.144 -0.133 0.000 3.599 0.028 H71 #19 C12 #16 2.751 0.338 0.658 -0.320 0.000 3.599 0.028 H71 #19 H6 #18 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H72 #20 C5 #9 2.668 0.508 0.897 -0.389 0.000 3.599 0.028 H72 #20 C9 #13 3.200 0.000 0.121 -0.121 0.000 3.599 0.028 H72 #20 C10 #14 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028 H72 #20 C12 #16 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H72 #20 H5 #17 2.299 0.216 0.443 -0.227 0.000 2.970 0.022 H72 #20 H6 #18 2.723 -0.012 0.064 -0.076 0.000 2.970 0.022 H81 #21 C6 #10 3.157 0.010 0.142 -0.132 0.000 3.599 0.028 H81 #21 C10 #14 3.453 -0.026 0.047 -0.074 0.000 3.599 0.028 H81 #21 C12 #16 2.757 0.328 0.644 -0.316 0.000 3.599 0.028 H81 #21 H71 #19 2.296 0.220 0.449 -0.229 0.000 2.970 0.022 H81 #21 H72 #20 2.927 -0.021 0.026 -0.047 0.000 2.970 0.022 H82 #22 C5 #9 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H82 #22 C6 #10 3.195 0.001 0.123 -0.122 0.000 3.599 0.028 H82 #22 C10 #14 2.669 0.506 0.894 -0.389 0.000 3.599 0.028 H82 #22 C12 #16 3.323 -0.018 0.076 -0.094 0.000 3.599 0.028 H82 #22 H71 #19 2.931 -0.022 0.026 -0.047 0.000 2.970 0.022 H82 #22 H72 #20 2.368 0.136 0.323 -0.188 0.000 2.970 0.022 H9 #23 CL1 #1 3.413 -0.031 0.151 -0.182 0.000 3.713 0.053 H9 #23 N1 #5 3.271 -0.025 0.070 -0.095 0.000 3.489 0.031 H9 #23 C1 #6 2.999 0.074 0.258 -0.184 0.000 3.599 0.028 H9 #23 C5 #9 3.412 -0.024 0.055 -0.080 0.000 3.599 0.028 H9 #23 C6 #10 3.282 -0.013 0.089 -0.102 0.000 3.599 0.028 H9 #23 C7 #11 3.399 -0.024 0.058 -0.082 0.000 3.599 0.028 H9 #23 H81 #21 2.488 0.050 0.187 -0.136 0.000 2.970 0.022 H9 #23 H82 #22 2.725 -0.012 0.063 -0.076 0.000 2.970 0.022 H10 #24 CL1 #1 2.848 0.601 1.187 -0.586 0.000 3.713 0.053 H10 #24 N1 #5 3.445 -0.031 0.037 -0.068 0.000 3.489 0.031 H10 #24 C3 #7 3.782 -0.026 0.016 -0.042 0.000 3.633 0.027 H10 #24 C4 #8 3.117 0.022 0.165 -0.143 0.000 3.599 0.028 H10 #24 C6 #10 3.151 0.012 0.145 -0.133 0.000 3.599 0.028 H10 #24 C7 #11 3.217 -0.003 0.113 -0.117 0.000 3.599 0.028 H10 #24 C8 #12 2.599 0.698 1.159 -0.460 0.000 3.599 0.028 H10 #24 C11 #15 2.737 0.362 0.693 -0.331 0.000 3.599 0.028 H10 #24 C12 #16 3.359 -0.021 0.067 -0.088 0.000 3.599 0.028 H10 #24 H5 #17 2.298 0.218 0.445 -0.228 0.000 2.970 0.022 H10 #24 H82 #22 2.308 0.205 0.426 -0.221 0.000 2.970 0.022 H10 #24 H9 #23 2.717 -0.011 0.066 -0.077 0.000 2.970 0.022 H11 #25 CL1 #1 3.131 0.103 0.421 -0.318 0.000 3.713 0.053 H11 #25 CL4 #3 3.151 0.086 0.391 -0.305 0.000 3.713 0.053 H11 #25 N1 #5 3.390 -0.030 0.045 -0.075 0.000 3.489 0.031 H11 #25 C3 #7 3.271 -0.007 0.102 -0.109 0.000 3.633 0.027 H11 #25 C5 #9 2.603 0.687 1.144 -0.456 0.000 3.599 0.028 H11 #25 C10 #14 2.602 0.689 1.146 -0.457 0.000 3.599 0.028 H11 #25 H5 #17 2.521 0.035 0.160 -0.125 0.000 2.970 0.022 H11 #25 H10 #24 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H121 #26 CL3 #2 2.946 0.360 0.832 -0.472 0.000 3.713 0.053 H121 #26 N1 #5 2.415 1.241 1.910 -0.669 0.000 3.489 0.031 H121 #26 C1 #6 3.148 0.013 0.147 -0.134 0.000 3.599 0.028 H121 #26 C3 #7 2.444 1.465 2.172 -0.707 0.000 3.633 0.027 H121 #26 C4 #8 3.181 0.004 0.130 -0.125 0.000 3.599 0.028 H121 #26 C5 #9 2.831 0.221 0.487 -0.266 0.000 3.599 0.028 H121 #26 C7 #11 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028 H121 #26 C8 #12 3.364 -0.022 0.066 -0.087 0.000 3.599 0.028 H121 #26 C10 #14 2.813 0.243 0.520 -0.277 0.000 3.599 0.028 H121 #26 H6 #18 2.658 -0.003 0.086 -0.089 0.000 2.970 0.022 H121 #26 H9 #23 2.642 0.000 0.092 -0.093 0.000 2.970 0.022 H122 #27 C5 #9 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028 H122 #27 C7 #11 2.549 0.872 1.393 -0.521 0.000 3.599 0.028 H122 #27 C8 #12 2.552 0.861 1.378 -0.517 0.000 3.599 0.028 H122 #27 C10 #14 3.426 -0.025 0.052 -0.077 0.000 3.599 0.028 H122 #27 H6 #18 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022 H122 #27 H71 #19 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H122 #27 H81 #21 2.522 0.035 0.160 -0.125 0.000 2.970 0.022 H122 #27 H9 #23 2.654 -0.002 0.087 -0.090 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL 7-OXO-7H-1,4-THIAZOLO(3,2-A)PYRIMIDIN-5-YL ACETATE 981051415 New Structure Name/Conformational Index: GINMUL RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 6 SUBRING 2 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S O1 #2 O=CN O2 #3 O=CO O3 #4 OC=O N1 #5 N=C N2 #6 NC=N C1 #7 C=C C2 #8 C=C C3 #9 C=ON C4 #10 C=N C5 #11 C=C C6 #12 C=C C7 #13 CR C8 #14 COO C9 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 O1 #2 7 O2 #3 7 O3 #4 6 N1 #5 9 N2 #6 40 C1 #7 2 C2 #8 2 C3 #9 3 C4 #10 3 C5 #11 2 C6 #12 2 C7 #13 1 C8 #14 3 C9 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.242 O1 #2 -0.570 O2 #3 -0.570 O3 #4 -0.430 N1 #5 -0.661 N2 #6 -0.250 C1 #7 -0.038 C2 #8 -0.136 C3 #9 0.767 C4 #10 0.641 C5 #11 -0.049 C6 #12 -0.050 C7 #13 0.199 C8 #14 0.659 C9 #15 0.280 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -6.11129 Bond Stretching 1.91841 Angle Bending 20.32127 Out-of-Plane Bending 0.00617 Stretch-Bend -1.09202 Bond Torsion Rotatable Bonds -3.22442 Ring Bonds 0.80800 Total Torsion -2.41642 Nonbonded vdW Repulsion 39.15926 vdW Attraction -21.77625 Net vdW 17.38300 Electrostatic -42.23170 RMS gradient = 4.05E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C4 #10 15 3 0 1.777 1.748 0.029 0.197 3.536 S1 #1 C5 #11 15 2 0 1.750 1.720 0.030 0.232 3.896 O1 #2 C3 #9 7 3 0 1.226 1.222 0.004 0.017 12.950 O2 #3 C8 #14 7 3 0 1.222 1.222 0.000 0.000 12.950 O3 #4 C8 #14 6 3 0 1.365 1.355 0.010 0.043 5.801 O3 #4 C9 #15 6 1 0 1.429 1.418 0.011 0.045 5.047 N1 #5 C3 #9 9 3 1 1.375 1.364 0.011 0.057 6.273 N1 #5 C4 #10 9 3 0 1.286 1.290 -0.004 0.010 10.077 N2 #6 C1 #7 40 2 0 1.390 1.370 0.020 0.176 6.110 N2 #6 C4 #10 40 3 0 1.391 1.370 0.021 0.178 6.110 N2 #6 C6 #12 40 2 0 1.386 1.370 0.016 0.110 6.110 C1 #7 C2 #8 2 2 0 1.347 1.333 0.014 0.124 9.505 C1 #7 C7 #13 2 1 0 1.509 1.482 0.027 0.234 4.539 C2 #8 C3 #9 2 3 1 1.495 1.468 0.027 0.228 4.565 C2 #8 H1 #16 2 5 0 1.083 1.083 0.000 0.000 5.170 C5 #11 C6 #12 2 2 0 1.342 1.333 0.009 0.051 9.505 C5 #11 H2 #17 2 5 0 1.081 1.083 -0.002 0.001 5.170 C6 #12 H3 #18 2 5 0 1.081 1.083 -0.002 0.002 5.170 C7 #13 C8 #14 1 3 0 1.519 1.492 0.027 0.204 4.190 C7 #13 H4 #19 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #13 H5 #20 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #15 H6 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #15 H7 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #15 H8 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.9184 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 S1 #1 C5 3 15 2 0 90.518 98.813 -8.295 2.103 1.318 C8 O3 #4 C9 3 6 1 0 114.026 108.055 5.971 0.691 0.923 C3 N1 #5 C4 3 9 3 1 116.525 111.488 5.037 0.646 1.204 C1 N2 #6 C4 2 40 3 0 117.589 121.660 -4.071 0.366 0.981 C1 N2 #6 C6 2 40 2 0 129.451 120.651 8.800 1.589 0.997 C4 N2 #6 C6 3 40 2 0 112.949 121.660 -8.711 1.731 0.981 N2 C1 #7 C2 40 2 2 0 118.113 126.830 -8.717 1.366 0.773 N2 C1 #7 C7 40 2 1 0 121.295 118.515 2.780 0.163 0.982 C2 C1 #7 C7 2 2 1 0 120.570 122.141 -1.571 0.037 0.672 C1 C2 #8 C3 2 2 3 1 120.801 111.297 9.504 1.008 0.545 C1 C2 #8 H1 2 2 5 0 123.832 121.004 2.828 0.092 0.535 C3 C2 #8 H1 3 2 5 1 115.367 117.291 -1.924 0.040 0.487 O1 C3 #9 N1 7 3 9 1 123.515 127.084 -3.569 0.328 1.147 O1 C3 #9 C2 7 3 2 1 117.927 122.623 -4.696 0.467 0.936 N1 C3 #9 C2 9 3 2 2 118.555 111.408 7.147 1.192 1.120 S1 C4 #10 N1 15 3 9 0 121.801 119.679 2.122 0.101 1.036 S1 C4 #10 N2 15 3 40 0 109.786 117.388 -7.602 1.422 1.066 N1 C4 #10 N2 9 3 40 0 128.413 128.078 0.335 0.002 0.844 S1 C5 #11 C6 15 2 2 0 111.340 121.553 -10.213 2.280 0.931 S1 C5 #11 H2 15 2 5 0 122.674 119.562 3.112 0.113 0.546 C6 C5 #11 H2 2 2 5 0 125.984 121.004 4.980 0.281 0.535 N2 C6 #12 C5 40 2 2 0 115.401 126.830 -11.429 2.390 0.773 N2 C6 #12 H3 40 2 5 0 119.976 112.322 7.654 0.691 0.568 C5 C6 #12 H3 2 2 5 0 124.619 121.004 3.615 0.149 0.535 C1 C7 #13 C8 2 1 3 0 112.341 104.829 7.512 0.782 0.667 C1 C7 #13 H4 2 1 5 0 110.271 110.292 -0.021 0.000 0.632 C1 C7 #13 H5 2 1 5 0 110.075 110.292 -0.217 0.001 0.632 C8 C7 #13 H4 3 1 5 0 107.334 108.385 -1.051 0.016 0.650 C8 C7 #13 H5 3 1 5 0 109.205 108.385 0.820 0.010 0.650 H4 C7 #13 H5 5 1 5 0 107.460 108.836 -1.376 0.022 0.516 O2 C8 #14 O3 7 3 6 0 124.822 124.425 0.397 0.004 1.155 O2 C8 #14 C7 7 3 1 0 126.079 124.410 1.669 0.057 0.938 O3 C8 #14 C7 6 3 1 0 109.098 109.716 -0.618 0.009 1.043 O3 C9 #15 H6 6 1 5 0 110.445 108.577 1.868 0.059 0.781 O3 C9 #15 H7 6 1 5 0 110.486 108.577 1.909 0.062 0.781 O3 C9 #15 H8 6 1 5 0 108.025 108.577 -0.552 0.005 0.781 H6 C9 #15 H7 5 1 5 0 110.833 108.836 1.997 0.044 0.516 H6 C9 #15 H8 5 1 5 0 108.481 108.836 -0.355 0.001 0.516 H7 C9 #15 H8 5 1 5 0 108.481 108.836 -0.355 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 20.3213 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 S1 #1 C5 3 15 2 0 90.518 -8.295 0.029 -0.179 0.300 C5 S1 #1 C4 2 15 3 0 90.518 -8.295 0.030 -0.185 0.300 C8 O3 #4 C9 3 6 1 0 114.026 5.971 0.010 0.039 0.252 C9 O3 #4 C8 1 6 3 0 114.026 5.971 0.011 -0.026 -0.153 C3 N1 #5 C4 3 9 3 1 116.525 5.037 0.011 0.043 0.300 C4 N1 #5 C3 3 9 3 1 116.525 5.037 -0.004 -0.014 0.300 C1 N2 #6 C4 2 40 3 0 117.589 -4.071 0.020 -0.063 0.300 C4 N2 #6 C1 3 40 2 0 117.589 -4.071 0.021 -0.063 0.300 C1 N2 #6 C6 2 40 2 0 129.451 8.800 0.020 0.135 0.300 C6 N2 #6 C1 2 40 2 0 129.451 8.800 0.016 0.107 0.300 C4 N2 #6 C6 3 40 2 0 112.949 -8.711 0.021 -0.135 0.300 C6 N2 #6 C4 2 40 3 0 112.949 -8.711 0.016 -0.106 0.300 N2 C1 #7 C2 40 2 2 0 118.113 -8.717 0.020 -0.174 0.390 C2 C1 #7 N2 2 2 40 0 118.113 -8.717 0.014 -0.087 0.289 N2 C1 #7 C7 40 2 1 0 121.295 2.780 0.020 0.043 0.300 C7 C1 #7 N2 1 2 40 0 121.295 2.780 0.027 0.058 0.300 C2 C1 #7 C7 2 2 1 0 120.570 -1.571 0.014 -0.011 0.207 C7 C1 #7 C2 1 2 2 0 120.570 -1.571 0.027 -0.022 0.203 C1 C2 #8 C3 2 2 3 2 120.801 9.504 0.014 0.051 0.155 C3 C2 #8 C1 3 2 2 2 120.801 9.504 0.027 0.072 0.112 C1 C2 #8 H1 2 2 5 0 123.832 2.828 0.014 0.020 0.207 H1 C2 #8 C1 5 2 2 0 123.832 2.828 0.000 0.000 0.157 C3 C2 #8 H1 3 2 5 1 115.367 -1.924 0.027 -0.035 0.264 H1 C2 #8 C3 5 2 3 1 115.367 -1.924 0.000 0.000 0.156 O1 C3 #9 N1 7 3 9 2 123.515 -3.569 0.004 -0.011 0.300 N1 C3 #9 O1 9 3 7 2 123.515 -3.569 0.011 -0.031 0.300 O1 C3 #9 C2 7 3 2 1 117.927 -4.696 0.004 -0.040 0.794 C2 C3 #9 O1 2 3 7 1 117.927 -4.696 0.027 -0.068 0.214 N1 C3 #9 C2 9 3 2 3 118.555 7.147 0.011 0.061 0.300 C2 C3 #9 N1 2 3 9 3 118.555 7.147 0.027 0.146 0.300 S1 C4 #10 N1 15 3 9 0 121.801 2.122 0.029 0.076 0.500 N1 C4 #10 S1 9 3 15 0 121.801 2.122 -0.004 -0.006 0.300 S1 C4 #10 N2 15 3 40 0 109.786 -7.602 0.029 -0.273 0.500 N2 C4 #10 S1 40 3 15 0 109.786 -7.602 0.021 -0.118 0.300 N1 C4 #10 N2 9 3 40 0 128.413 0.335 -0.004 -0.002 0.680 N2 C4 #10 N1 40 3 9 0 128.413 0.335 0.021 0.004 0.260 S1 C5 #11 C6 15 2 2 0 111.340 -10.213 0.030 -0.380 0.500 C6 C5 #11 S1 2 2 15 0 111.340 -10.213 0.009 -0.067 0.300 S1 C5 #11 H2 15 2 5 0 122.674 3.112 0.030 0.081 0.350 H2 C5 #11 S1 5 2 15 0 122.674 3.112 -0.002 -0.001 0.050 C6 C5 #11 H2 2 2 5 0 125.984 4.980 0.009 0.022 0.207 H2 C5 #11 C6 5 2 2 0 125.984 4.980 -0.002 -0.004 0.157 N2 C6 #12 C5 40 2 2 0 115.401 -11.429 0.016 -0.180 0.390 C5 C6 #12 N2 2 2 40 0 115.401 -11.429 0.009 -0.072 0.289 N2 C6 #12 H3 40 2 5 0 119.976 7.654 0.016 0.143 0.463 H3 C6 #12 N2 5 2 40 0 119.976 7.654 -0.002 -0.003 0.070 C5 C6 #12 H3 2 2 5 0 124.619 3.615 0.009 0.016 0.207 H3 C6 #12 C5 5 2 2 0 124.619 3.615 -0.002 -0.003 0.157 C1 C7 #13 C8 2 1 3 0 112.341 7.512 0.027 0.107 0.206 C8 C7 #13 C1 3 1 2 0 112.341 7.512 0.027 0.011 0.022 C1 C7 #13 H4 2 1 5 0 110.271 -0.021 0.027 0.000 0.234 H4 C7 #13 C1 5 1 2 0 110.271 -0.021 0.004 0.000 0.088 C1 C7 #13 H5 2 1 5 0 110.075 -0.217 0.027 -0.004 0.234 H5 C7 #13 C1 5 1 2 0 110.075 -0.217 0.003 0.000 0.088 C8 C7 #13 H4 3 1 5 0 107.334 -1.051 0.027 -0.011 0.157 H4 C7 #13 C8 5 1 3 0 107.334 -1.051 0.004 -0.001 0.115 C8 C7 #13 H5 3 1 5 0 109.205 0.820 0.027 0.009 0.157 H5 C7 #13 C8 5 1 3 0 109.205 0.820 0.003 0.001 0.115 H4 C7 #13 H5 5 1 5 0 107.460 -1.376 0.004 -0.002 0.115 H5 C7 #13 H4 5 1 5 0 107.460 -1.376 0.003 -0.001 0.115 O2 C8 #14 O3 7 3 6 0 124.822 0.397 0.000 0.000 0.578 O3 C8 #14 O2 6 3 7 0 124.822 0.397 0.010 0.005 0.494 O2 C8 #14 C7 7 3 1 0 126.079 1.669 0.000 0.001 0.856 C7 C8 #14 O2 1 3 7 0 126.079 1.669 0.027 0.017 0.154 O3 C8 #14 C7 6 3 1 0 109.098 -0.618 0.010 -0.012 0.732 C7 C8 #14 O3 1 3 6 0 109.098 -0.618 0.027 -0.014 0.338 O3 C9 #15 H6 6 1 5 0 110.445 1.868 0.011 0.023 0.436 H6 C9 #15 O3 5 1 6 0 110.445 1.868 0.002 0.000 0.013 O3 C9 #15 H7 6 1 5 0 110.486 1.909 0.011 0.024 0.436 H7 C9 #15 O3 5 1 6 0 110.486 1.909 0.001 0.000 0.013 O3 C9 #15 H8 6 1 5 0 108.025 -0.552 0.011 -0.007 0.436 H8 C9 #15 O3 5 1 6 0 108.025 -0.552 0.000 0.000 0.013 H6 C9 #15 H7 5 1 5 0 110.833 1.997 0.002 0.001 0.115 H7 C9 #15 H6 5 1 5 0 110.833 1.997 0.001 0.001 0.115 H6 C9 #15 H8 5 1 5 0 108.481 -0.355 0.002 0.000 0.115 H8 C9 #15 H6 5 1 5 0 108.481 -0.355 0.000 0.000 0.115 H7 C9 #15 H8 5 1 5 0 108.481 -0.355 0.001 0.000 0.115 H8 C9 #15 H7 5 1 5 0 108.481 -0.355 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0920 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N2 C4 C6 #12 2 40 3 2 -0.995 0.000 -0.005 C1 N2 C6 C4 #10 2 40 2 3 1.142 0.000 -0.005 C4 N2 C6 C1 #7 3 40 2 2 -0.958 0.000 -0.005 N2 C1 C2 C7 #13 40 2 2 1 -1.467 0.001 0.020 N2 C1 C7 C2 #8 40 2 1 2 1.514 0.001 0.020 C2 C1 C7 N2 #6 2 2 1 40 -1.503 0.001 0.020 C1 C2 C3 H1 #16 2 2 3 5 0.000 0.000 0.012 C1 C2 H1 C3 #9 2 2 5 3 0.000 0.000 0.012 C3 C2 H1 C1 #7 3 2 5 2 0.000 0.000 0.012 O1 C3 N1 C2 #8 7 3 9 2 0.561 0.001 0.130 O1 C3 C2 N1 #5 7 3 2 9 -0.529 0.001 0.130 N1 C3 C2 O1 #2 9 3 2 7 0.532 0.001 0.130 S1 C4 N1 N2 #6 15 3 9 40 -0.231 0.000 0.130 S1 C4 N2 N1 #5 15 3 40 9 0.209 0.000 0.130 N1 C4 N2 S1 #1 9 3 40 15 -0.251 0.000 0.130 S1 C5 C6 H2 #17 15 2 2 5 0.363 0.000 0.020 S1 C5 H2 C6 #12 15 2 5 2 -0.401 0.000 0.020 C6 C5 H2 S1 #1 2 2 5 15 0.417 0.000 0.020 N2 C6 C5 H3 #18 40 2 2 5 -0.566 0.000 0.012 N2 C6 H3 C5 #11 40 2 5 2 0.591 0.000 0.012 C5 C6 H3 N2 #6 2 2 5 40 -0.622 0.000 0.012 O2 C8 O3 C7 #13 7 3 6 1 0.129 0.000 0.141 O2 C8 C7 O3 #4 7 3 1 6 -0.131 0.000 0.141 O3 C8 C7 O2 #3 6 3 1 7 0.112 0.000 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0062 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C4 #10 N1 #5 C3 15 3 9 3 0 -179.880 0.000 0.000 16.000 0.000 S1 C4 #10 N2 #6 C1 15 3 40 2 0 179.734 0.000 0.000 3.900 0.000 S1 C4 #10 N2 #6 C6 15 3 40 2 0 0.815 0.001 0.000 3.900 0.000 S1 C5 #11 C6 #12 N2 15 2 2 40 0 -0.022 0.000 0.000 12.000 0.000 S1 C5 #11 C6 #12 H3 15 2 2 5 0 -179.333 0.002 0.000 12.000 0.000 O1 C3 #9 N1 #5 C4 7 3 9 3 1 -179.656 0.000 0.000 1.800 0.000 O1 C3 #9 C2 #8 C1 7 3 2 2 1 179.747 0.000 0.362 1.978 0.000 O1 C3 #9 C2 #8 H1 7 3 2 5 1 -0.271 0.000 0.000 2.046 0.000 O2 C8 #14 O3 #4 C9 7 3 6 1 0 0.634 -0.252 0.682 7.184 -0.935 O2 C8 #14 C7 #13 C1 7 3 1 2 0 1.816 -0.196 -0.758 0.112 0.563 O2 C8 #14 C7 #13 H4 7 3 1 5 0 -119.561 -0.590 0.659 -1.407 0.308 O2 C8 #14 C7 #13 H5 7 3 1 5 0 124.236 -0.513 0.659 -1.407 0.308 O3 C8 #14 C7 #13 C1 6 3 1 2 0 -178.045 0.001 0.000 0.400 0.300 O3 C8 #14 C7 #13 H4 6 3 1 5 0 60.578 -0.473 0.000 -0.624 0.330 O3 C8 #14 C7 #13 H5 6 3 1 5 0 -55.625 -0.421 0.000 -0.624 0.330 N1 C3 #9 C2 #8 C1 9 3 2 2 1 0.349 0.777 0.296 1.514 0.481 N1 C3 #9 C2 #8 H1 9 3 2 5 1 -179.669 0.000 -0.290 1.519 -0.470 N1 C4 #10 S1 #1 C5 9 3 15 2 0 179.554 0.000 0.000 1.423 0.000 N1 C4 #10 N2 #6 C1 9 3 40 2 0 -0.532 0.000 0.000 3.900 0.000 N1 C4 #10 N2 #6 C6 9 3 40 2 0 -179.452 0.000 0.000 3.900 0.000 N2 C1 #7 C2 #8 C3 40 2 2 3 0 -0.460 0.001 0.000 12.000 0.000 N2 C1 #7 C2 #8 H1 40 2 2 5 0 179.561 0.001 0.000 12.000 0.000 N2 C1 #7 C7 #13 C8 40 2 1 3 0 77.353 0.000 0.000 0.000 0.000 N2 C1 #7 C7 #13 H4 40 2 1 5 0 -162.966 0.000 0.000 0.000 0.000 N2 C1 #7 C7 #13 H5 40 2 1 5 0 -44.574 0.000 0.000 0.000 0.000 N2 C4 #10 S1 #1 C5 40 3 15 2 0 -0.691 0.000 0.000 1.423 0.000 N2 C4 #10 N1 #5 C3 40 3 9 3 0 0.414 0.001 0.000 16.000 0.000 N2 C6 #12 C5 #11 H2 40 2 2 5 0 179.530 0.001 0.000 12.000 0.000 C1 N2 #6 C6 #12 C5 2 40 2 2 0 -179.293 0.001 0.000 3.700 0.000 C1 N2 #6 C6 #12 H3 2 40 2 5 0 0.053 0.000 0.000 3.700 0.000 C2 C1 #7 N2 #6 C4 2 2 40 3 0 0.518 0.000 0.000 3.700 0.000 C2 C1 #7 N2 #6 C6 2 2 40 2 0 179.230 0.001 0.000 3.700 0.000 C2 C1 #7 C7 #13 C8 2 2 1 3 0 -104.406 -1.029 -0.577 -0.482 -0.427 C2 C1 #7 C7 #13 H4 2 2 1 5 0 15.275 0.010 0.501 -0.410 -0.535 C2 C1 #7 C7 #13 H5 2 2 1 5 0 133.667 -0.606 0.501 -0.410 -0.535 C2 C3 #9 N1 #5 C4 2 3 9 3 1 -0.294 0.000 0.000 1.800 0.000 C3 C2 #8 C1 #7 C7 3 2 2 1 0 -178.755 0.006 0.000 12.000 0.000 C4 S1 #1 C5 #11 C6 3 15 2 2 0 0.413 0.000 0.000 1.423 0.000 C4 S1 #1 C5 #11 H2 3 15 2 5 0 -179.157 0.000 0.000 1.423 0.000 C4 N2 #6 C1 #7 C7 3 40 2 1 0 178.801 0.002 0.000 3.700 0.000 C4 N2 #6 C6 #12 C5 3 40 2 2 0 -0.534 0.000 0.000 3.700 0.000 C4 N2 #6 C6 #12 H3 3 40 2 5 0 178.813 0.002 0.000 3.700 0.000 C6 N2 #6 C1 #7 C7 2 40 2 1 0 -2.487 0.007 0.000 3.700 0.000 C7 C1 #7 C2 #8 H1 1 2 2 5 0 1.265 0.006 0.000 12.000 0.000 C7 C8 #14 O3 #4 C9 1 3 6 1 0 -179.503 0.000 -1.244 5.482 0.365 C8 O3 #4 C9 #15 H6 3 6 1 5 0 -61.858 0.420 0.572 0.000 -0.304 C8 O3 #4 C9 #15 H7 3 6 1 5 0 61.130 0.424 0.572 0.000 -0.304 C8 O3 #4 C9 #15 H8 3 6 1 5 0 179.648 0.000 0.572 0.000 -0.304 H2 C5 #11 C6 #12 H3 5 2 2 5 0 0.219 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -2.4164 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -28.073 17.383 39.159 -21.776 -42.232 -3.224 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #6 O1 #2 3.992 -0.060 0.028 -0.088 11.707 3.717 0.070 N2 #6 O2 #3 3.302 0.002 0.304 -0.303 14.119 3.717 0.070 C1 #7 S1 #1 3.922 -0.071 0.406 -0.477 0.580 4.286 0.134 C1 #7 O1 #2 3.554 -0.025 0.205 -0.229 1.505 3.916 0.061 C1 #7 O2 #3 2.842 1.429 2.396 -0.967 1.875 3.916 0.061 C1 #7 O3 #4 3.696 -0.051 0.138 -0.189 1.092 3.936 0.063 C1 #7 N1 #5 2.843 2.073 3.309 -1.236 2.174 4.015 0.066 C2 #8 S1 #1 4.434 -0.128 0.086 -0.214 2.430 4.286 0.134 C2 #8 O2 #3 3.635 -0.043 0.155 -0.198 6.965 3.916 0.061 C3 #9 S1 #1 3.944 -0.105 0.284 -0.389 -11.568 4.198 0.129 C3 #9 N2 #6 2.768 2.357 3.715 -1.358 -16.938 3.938 0.070 C4 #10 O1 #2 3.409 -0.021 0.235 -0.256 -26.305 3.776 0.066 C4 #10 O2 #3 4.342 -0.042 0.011 -0.052 -27.624 3.776 0.066 C4 #10 C2 #8 2.669 4.827 6.931 -2.104 -7.961 4.095 0.067 C5 #11 N1 #5 3.766 -0.053 0.149 -0.202 2.114 4.015 0.066 C5 #11 C1 #7 3.649 0.041 0.376 -0.335 0.126 4.193 0.068 C5 #11 C2 #8 4.630 -0.052 0.019 -0.071 0.471 4.193 0.068 C5 #11 C3 #9 4.703 -0.043 0.011 -0.054 -2.624 4.095 0.067 C6 #12 O2 #3 3.522 -0.015 0.228 -0.243 2.649 3.916 0.061 C6 #12 O3 #4 4.474 -0.042 0.012 -0.054 1.578 3.936 0.063 C6 #12 N1 #5 3.560 0.005 0.296 -0.291 2.280 4.015 0.066 C6 #12 C2 #8 3.680 0.024 0.341 -0.317 0.453 4.193 0.068 C6 #12 C3 #9 4.132 -0.067 0.060 -0.126 -3.044 4.095 0.067 C7 #13 N1 #5 4.352 -0.049 0.015 -0.064 -9.933 3.867 0.069 C7 #13 C3 #9 3.869 -0.067 0.091 -0.158 9.704 3.961 0.068 C7 #13 C4 #10 3.782 -0.062 0.122 -0.183 8.298 3.961 0.068 C7 #13 C5 #11 4.391 -0.056 0.025 -0.082 -0.730 4.075 0.067 C7 #13 C6 #12 3.064 1.004 1.848 -0.844 -0.797 4.075 0.067 C8 #14 N2 #6 3.247 0.233 0.721 -0.488 -12.444 3.938 0.070 C8 #14 C2 #8 3.437 0.149 0.567 -0.418 -6.383 4.095 0.067 C8 #14 C4 #10 4.493 -0.047 0.014 -0.062 30.878 3.984 0.068 C8 #14 C6 #12 3.475 0.109 0.498 -0.389 -3.104 4.095 0.067 C9 #15 O2 #3 2.662 1.995 3.205 -1.211 -14.655 3.747 0.067 C9 #15 C7 #13 3.672 -0.051 0.163 -0.214 3.732 3.938 0.068 H1 #16 O1 #2 2.535 0.371 0.755 -0.384 -8.236 3.280 0.036 H1 #16 N1 #5 3.410 -0.031 0.042 -0.072 -7.138 3.489 0.031 H1 #16 N2 #6 3.362 -0.025 0.062 -0.087 -2.737 3.563 0.030 H1 #16 C4 #10 3.747 -0.026 0.018 -0.045 8.409 3.633 0.027 H1 #16 C7 #13 2.747 0.345 0.669 -0.323 2.661 3.599 0.028 H1 #16 C8 #14 3.645 -0.027 0.026 -0.054 8.885 3.633 0.027 H2 #17 N2 #6 3.337 -0.023 0.068 -0.091 -2.757 3.563 0.030 H2 #17 C4 #10 3.569 -0.027 0.034 -0.062 6.617 3.633 0.027 H3 #18 S1 #1 3.615 -0.027 0.127 -0.153 -2.467 3.929 0.044 H3 #18 O2 #3 3.246 -0.036 0.041 -0.077 -8.614 3.280 0.036 H3 #18 C1 #7 2.813 0.442 0.782 -0.340 -0.498 3.793 0.025 H3 #18 C4 #10 3.318 -0.014 0.086 -0.099 7.111 3.633 0.027 H3 #18 C7 #13 2.791 0.274 0.566 -0.292 3.492 3.599 0.028 H3 #18 C8 #14 3.003 0.087 0.276 -0.189 10.752 3.633 0.027 H3 #18 H2 #17 2.591 0.011 0.116 -0.105 2.122 2.970 0.022 H4 #19 O2 #3 3.110 -0.032 0.071 -0.102 0.000 3.280 0.036 H4 #19 O3 #4 2.586 0.330 0.690 -0.360 0.000 3.325 0.035 H4 #19 N2 #6 3.410 -0.027 0.052 -0.079 0.000 3.563 0.030 H4 #19 C2 #8 2.594 1.110 1.680 -0.570 0.000 3.793 0.025 H4 #19 H1 #16 2.415 0.096 0.261 -0.166 0.000 2.970 0.022 H5 #20 O2 #3 3.154 -0.034 0.059 -0.093 0.000 3.280 0.036 H5 #20 O3 #4 2.576 0.349 0.718 -0.369 0.000 3.325 0.035 H5 #20 N2 #6 2.744 0.322 0.645 -0.323 0.000 3.563 0.030 H5 #20 C2 #8 3.265 0.025 0.155 -0.130 0.000 3.793 0.025 H5 #20 C6 #12 2.886 0.315 0.604 -0.289 0.000 3.793 0.025 H5 #20 H3 #18 2.388 0.117 0.295 -0.178 0.000 2.970 0.022 H6 #21 O2 #3 2.661 0.167 0.448 -0.281 0.000 3.280 0.036 H6 #21 C8 #14 2.647 0.616 1.042 -0.426 0.000 3.633 0.027 H7 #22 O2 #3 2.659 0.169 0.452 -0.282 0.000 3.280 0.036 H7 #22 C8 #14 2.642 0.630 1.060 -0.431 0.000 3.633 0.027 H8 #23 C8 #14 3.260 -0.005 0.106 -0.111 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-METHYLGUANIDINIUM BENZYLHYDROGENMALONATE 981051415 New Structure Name/Conformational Index: GIPHES RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2CM O2 #2 O2CM O3 #3 O=CO O4 #4 OC=O C1 #5 CO2M C2 #6 CR C3 #7 COO C4 #8 CR C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 O3 #3 7 O4 #4 6 C1 #5 41 C2 #6 1 C3 #7 3 C4 #8 1 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 -0.500 O2 #2 -0.500 O3 #3 0.000 O4 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.900 O2 #2 -0.900 O3 #3 -0.570 O4 #4 -0.650 C1 #5 0.906 C2 #6 -0.045 C3 #7 0.659 C4 #8 0.143 C5 #9 -0.143 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 H9 #23 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -25.55735 Bond Stretching 1.76753 Angle Bending 5.65283 Out-of-Plane Bending 0.15147 Stretch-Bend 0.14660 Bond Torsion Rotatable Bonds 4.82009 Ring Bonds 0.00521 Total Torsion 4.82530 Nonbonded vdW Repulsion 45.90672 vdW Attraction -24.12075 Net vdW 21.78597 Electrostatic -59.88704 RMS gradient = 3.84E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #5 32 41 0 1.266 1.261 0.005 0.014 9.756 O2 #2 C1 #5 32 41 0 1.264 1.261 0.003 0.007 9.756 O3 #3 C3 #7 7 3 0 1.225 1.222 0.003 0.010 12.950 O4 #4 C3 #7 6 3 0 1.349 1.355 -0.006 0.013 5.801 O4 #4 H9 #23 6 24 0 0.977 0.981 -0.004 0.010 7.403 C1 #5 C2 #6 41 1 0 1.521 1.510 0.011 0.034 3.830 C2 #6 C3 #7 1 3 0 1.495 1.492 0.003 0.003 4.190 C2 #6 C4 #8 1 1 0 1.528 1.508 0.020 0.119 4.258 C2 #6 H1 #15 1 5 0 1.098 1.093 0.005 0.010 4.766 C4 #8 C5 #9 1 37 0 1.515 1.486 0.029 0.292 4.957 C4 #8 H2 #16 1 5 0 1.099 1.093 0.006 0.010 4.766 C4 #8 H3 #17 1 5 0 1.098 1.093 0.005 0.010 4.766 C5 #9 C6 #10 37 37 0 1.401 1.374 0.027 0.273 5.573 C5 #9 C10 #14 37 37 0 1.401 1.374 0.027 0.277 5.573 C6 #10 C7 #11 37 37 0 1.396 1.374 0.022 0.182 5.573 C6 #10 H4 #18 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #11 C8 #12 37 37 0 1.394 1.374 0.020 0.154 5.573 C7 #11 H5 #19 37 5 0 1.086 1.084 0.002 0.001 5.306 C8 #12 C9 #13 37 37 0 1.394 1.374 0.020 0.154 5.573 C8 #12 H6 #20 37 5 0 1.086 1.084 0.002 0.001 5.306 C9 #13 C10 #14 37 37 0 1.396 1.374 0.022 0.179 5.573 C9 #13 H7 #21 37 5 0 1.086 1.084 0.002 0.001 5.306 C10 #14 H8 #22 37 5 0 1.088 1.084 0.004 0.006 5.306 TOTAL BOND STRAIN ENERGY = 1.7675 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 O4 #4 H9 3 6 24 0 102.143 111.948 -9.805 1.313 0.583 O1 C1 #5 O2 32 41 32 0 127.990 130.600 -2.610 0.180 1.181 O1 C1 #5 C2 32 41 1 0 115.267 114.689 0.578 0.009 1.209 O2 C1 #5 C2 32 41 1 0 116.686 114.689 1.997 0.104 1.209 C1 C2 #6 C3 41 1 3 0 108.093 108.216 -0.123 0.000 1.033 C1 C2 #6 C4 41 1 1 0 113.312 98.422 14.890 1.437 0.330 C1 C2 #6 H1 41 1 5 0 106.564 108.904 -2.340 0.064 0.525 C3 C2 #6 C4 3 1 1 0 111.597 107.517 4.080 0.275 0.777 C3 C2 #6 H1 3 1 5 0 107.440 108.385 -0.945 0.013 0.650 C4 C2 #6 H1 1 1 5 0 109.552 110.549 -0.997 0.014 0.636 O3 C3 #7 O4 7 3 6 0 118.669 124.425 -5.756 0.873 1.155 O3 C3 #7 C2 7 3 1 0 126.218 124.410 1.808 0.066 0.938 O4 C3 #7 C2 6 3 1 0 115.021 109.716 5.305 0.620 1.043 C2 C4 #8 C5 1 1 37 0 113.534 108.617 4.917 0.387 0.756 C2 C4 #8 H2 1 1 5 0 110.278 110.549 -0.271 0.001 0.636 C2 C4 #8 H3 1 1 5 0 110.853 110.549 0.304 0.001 0.636 C5 C4 #8 H2 37 1 5 0 107.326 109.491 -2.165 0.065 0.627 C5 C4 #8 H3 37 1 5 0 109.214 109.491 -0.277 0.001 0.627 H2 C4 #8 H3 5 1 5 0 105.247 108.836 -3.589 0.149 0.516 C4 C5 #9 C6 1 37 37 0 120.536 120.419 0.117 0.000 0.803 C4 C5 #9 C10 1 37 37 0 120.422 120.419 0.003 0.000 0.803 C6 C5 #9 C10 37 37 37 0 119.040 119.977 -0.937 0.013 0.669 C5 C6 #10 C7 37 37 37 0 120.451 119.977 0.474 0.003 0.669 C5 C6 #10 H4 37 37 5 0 119.921 120.571 -0.650 0.005 0.563 C7 C6 #10 H4 37 37 5 0 119.628 120.571 -0.943 0.011 0.563 C6 C7 #11 C8 37 37 37 0 120.062 119.977 0.085 0.000 0.669 C6 C7 #11 H5 37 37 5 0 119.779 120.571 -0.792 0.008 0.563 C8 C7 #11 H5 37 37 5 0 120.158 120.571 -0.413 0.002 0.563 C7 C8 #12 C9 37 37 37 0 119.930 119.977 -0.047 0.000 0.669 C7 C8 #12 H6 37 37 5 0 120.054 120.571 -0.517 0.003 0.563 C9 C8 #12 H6 37 37 5 0 120.016 120.571 -0.555 0.004 0.563 C8 C9 #13 C10 37 37 37 0 120.049 119.977 0.072 0.000 0.669 C8 C9 #13 H7 37 37 5 0 120.198 120.571 -0.373 0.002 0.563 C10 C9 #13 H7 37 37 5 0 119.752 120.571 -0.819 0.008 0.563 C5 C10 #14 C9 37 37 37 0 120.469 119.977 0.492 0.004 0.669 C5 C10 #14 H8 37 37 5 0 119.848 120.571 -0.723 0.006 0.563 C9 C10 #14 H8 37 37 5 0 119.682 120.571 -0.889 0.010 0.563 TOTAL ANGLE STRAIN ENERGY = 5.6528 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 O4 #4 H9 3 6 24 0 102.143 -9.805 -0.006 0.029 0.215 H9 O4 #4 C3 24 6 3 0 102.143 -9.805 -0.004 0.007 0.064 O1 C1 #5 O2 32 41 32 0 127.990 -2.610 0.005 -0.019 0.652 O2 C1 #5 O1 32 41 32 0 127.990 -2.610 0.003 -0.014 0.652 O1 C1 #5 C2 32 41 1 0 115.267 0.578 0.005 0.006 0.943 C2 C1 #5 O1 1 41 32 0 115.267 0.578 0.011 0.008 0.503 O2 C1 #5 C2 32 41 1 0 116.686 1.997 0.003 0.015 0.943 C2 C1 #5 O2 1 41 32 0 116.686 1.997 0.011 0.028 0.503 C1 C2 #6 C3 41 1 3 0 108.093 -0.123 0.011 -0.001 0.300 C3 C2 #6 C1 3 1 41 0 108.093 -0.123 0.003 0.000 0.300 C1 C2 #6 C4 41 1 1 0 113.312 14.890 0.011 0.021 0.051 C4 C2 #6 C1 1 1 41 0 113.312 14.890 0.020 0.092 0.122 C1 C2 #6 H1 41 1 5 0 106.564 -2.340 0.011 -0.008 0.118 H1 C2 #6 C1 5 1 41 0 106.564 -2.340 0.005 -0.003 0.093 C3 C2 #6 C4 3 1 1 0 111.597 4.080 0.003 0.003 0.092 C4 C2 #6 C3 1 1 3 0 111.597 4.080 0.020 0.043 0.211 C3 C2 #6 H1 3 1 5 0 107.440 -0.945 0.003 -0.001 0.157 H1 C2 #6 C3 5 1 3 0 107.440 -0.945 0.005 -0.001 0.115 C4 C2 #6 H1 1 1 5 0 109.552 -0.997 0.020 -0.011 0.227 H1 C2 #6 C4 5 1 1 0 109.552 -0.997 0.005 -0.001 0.070 O3 C3 #7 O4 7 3 6 0 118.669 -5.756 0.003 -0.027 0.578 O4 C3 #7 O3 6 3 7 0 118.669 -5.756 -0.006 0.040 0.494 O3 C3 #7 C2 7 3 1 0 126.218 1.808 0.003 0.012 0.856 C2 C3 #7 O3 1 3 7 0 126.218 1.808 0.003 0.002 0.154 O4 C3 #7 C2 6 3 1 0 115.021 5.305 -0.006 -0.054 0.732 C2 C3 #7 O4 1 3 6 0 115.021 5.305 0.003 0.014 0.338 C2 C4 #8 C5 1 1 37 0 113.534 4.917 0.020 0.038 0.152 C5 C4 #8 C2 37 1 1 0 113.534 4.917 0.029 0.095 0.260 C2 C4 #8 H2 1 1 5 0 110.278 -0.271 0.020 -0.003 0.227 H2 C4 #8 C2 5 1 1 0 110.278 -0.271 0.006 0.000 0.070 C2 C4 #8 H3 1 1 5 0 110.853 0.304 0.020 0.003 0.227 H3 C4 #8 C2 5 1 1 0 110.853 0.304 0.005 0.000 0.070 C5 C4 #8 H2 37 1 5 0 107.326 -2.165 0.029 -0.046 0.287 H2 C4 #8 C5 5 1 37 0 107.326 -2.165 0.006 -0.002 0.074 C5 C4 #8 H3 37 1 5 0 109.214 -0.277 0.029 -0.006 0.287 H3 C4 #8 C5 5 1 37 0 109.214 -0.277 0.005 0.000 0.074 H2 C4 #8 H3 5 1 5 0 105.247 -3.589 0.006 -0.006 0.115 H3 C4 #8 H2 5 1 5 0 105.247 -3.589 0.005 -0.006 0.115 C4 C5 #9 C6 1 37 37 0 120.536 0.117 0.029 0.004 0.485 C6 C5 #9 C4 37 37 1 0 120.536 0.117 0.027 0.002 0.311 C4 C5 #9 C10 1 37 37 0 120.422 0.003 0.029 0.000 0.485 C10 C5 #9 C4 37 37 1 0 120.422 0.003 0.027 0.000 0.311 C6 C5 #9 C10 37 37 37 0 119.040 -0.937 0.027 0.026 -0.411 C10 C5 #9 C6 37 37 37 0 119.040 -0.937 0.027 0.026 -0.411 C5 C6 #10 C7 37 37 37 0 120.451 0.474 0.027 -0.013 -0.411 C7 C6 #10 C5 37 37 37 0 120.451 0.474 0.022 -0.011 -0.411 C5 C6 #10 H4 37 37 5 0 119.921 -0.650 0.027 -0.011 0.250 H4 C6 #10 C5 5 37 37 0 119.921 -0.650 0.004 -0.002 0.279 C7 C6 #10 H4 37 37 5 0 119.628 -0.943 0.022 -0.013 0.250 H4 C6 #10 C7 5 37 37 0 119.628 -0.943 0.004 -0.002 0.279 C6 C7 #11 C8 37 37 37 0 120.062 0.085 0.022 -0.002 -0.411 C8 C7 #11 C6 37 37 37 0 120.062 0.085 0.020 -0.002 -0.411 C6 C7 #11 H5 37 37 5 0 119.779 -0.792 0.022 -0.011 0.250 H5 C7 #11 C6 5 37 37 0 119.779 -0.792 0.002 -0.001 0.279 C8 C7 #11 H5 37 37 5 0 120.158 -0.413 0.020 -0.005 0.250 H5 C7 #11 C8 5 37 37 0 120.158 -0.413 0.002 -0.001 0.279 C7 C8 #12 C9 37 37 37 0 119.930 -0.047 0.020 0.001 -0.411 C9 C8 #12 C7 37 37 37 0 119.930 -0.047 0.020 0.001 -0.411 C7 C8 #12 H6 37 37 5 0 120.054 -0.517 0.020 -0.007 0.250 H6 C8 #12 C7 5 37 37 0 120.054 -0.517 0.002 -0.001 0.279 C9 C8 #12 H6 37 37 5 0 120.016 -0.555 0.020 -0.007 0.250 H6 C8 #12 C9 5 37 37 0 120.016 -0.555 0.002 -0.001 0.279 C8 C9 #13 C10 37 37 37 0 120.049 0.072 0.020 -0.001 -0.411 C10 C9 #13 C8 37 37 37 0 120.049 0.072 0.022 -0.002 -0.411 C8 C9 #13 H7 37 37 5 0 120.198 -0.373 0.020 -0.005 0.250 H7 C9 #13 C8 5 37 37 0 120.198 -0.373 0.002 -0.001 0.279 C10 C9 #13 H7 37 37 5 0 119.752 -0.819 0.022 -0.011 0.250 H7 C9 #13 C10 5 37 37 0 119.752 -0.819 0.002 -0.001 0.279 C5 C10 #14 C9 37 37 37 0 120.469 0.492 0.027 -0.014 -0.411 C9 C10 #14 C5 37 37 37 0 120.469 0.492 0.022 -0.011 -0.411 C5 C10 #14 H8 37 37 5 0 119.848 -0.723 0.027 -0.012 0.250 H8 C10 #14 C5 5 37 37 0 119.848 -0.723 0.004 -0.002 0.279 C9 C10 #14 H8 37 37 5 0 119.682 -0.889 0.022 -0.012 0.250 H8 C10 #14 C9 5 37 37 0 119.682 -0.889 0.004 -0.002 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1466 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 C2 #6 32 41 32 1 -2.578 0.026 0.178 O1 C1 C2 O2 #2 32 41 1 32 2.247 0.020 0.178 O2 C1 C2 O1 #1 32 41 1 32 -2.274 0.020 0.178 O3 C3 O4 C2 #6 7 3 6 1 2.957 0.027 0.141 O3 C3 C2 O4 #4 7 3 1 6 -3.216 0.032 0.141 O4 C3 C2 O3 #3 6 3 1 7 2.863 0.025 0.141 C4 C5 C6 C10 #14 1 37 37 37 0.551 0.000 0.040 C4 C5 C10 C6 #10 1 37 37 37 -0.550 0.000 0.040 C6 C5 C10 C4 #8 37 37 37 1 0.543 0.000 0.040 C5 C6 C7 H4 #18 37 37 37 5 -0.366 0.000 0.015 C5 C6 H4 C7 #11 37 37 5 37 0.365 0.000 0.015 C7 C6 H4 C5 #9 37 37 5 37 -0.363 0.000 0.015 C6 C7 C8 H5 #19 37 37 37 5 -0.318 0.000 0.015 C6 C7 H5 C8 #12 37 37 5 37 0.317 0.000 0.015 C8 C7 H5 C6 #10 37 37 5 37 -0.318 0.000 0.015 C7 C8 C9 H6 #20 37 37 37 5 -0.343 0.000 0.015 C7 C8 H6 C9 #13 37 37 5 37 0.343 0.000 0.015 C9 C8 H6 C7 #11 37 37 5 37 -0.343 0.000 0.015 C8 C9 C10 H7 #21 37 37 37 5 -0.330 0.000 0.015 C8 C9 H7 C10 #14 37 37 5 37 0.331 0.000 0.015 C10 C9 H7 C8 #12 37 37 5 37 -0.329 0.000 0.015 C5 C10 C9 H8 #22 37 37 37 5 0.296 0.000 0.015 C5 C10 H8 C9 #13 37 37 5 37 -0.294 0.000 0.015 C9 C10 H8 C5 #9 37 37 5 37 0.294 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1515 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #5 C2 #6 C3 32 41 1 3 0 57.129 0.423 0.000 0.600 0.000 O1 C1 #5 C2 #6 C4 32 41 1 1 0 -178.647 0.001 0.000 1.263 0.000 O1 C1 #5 C2 #6 H1 32 41 1 5 0 -58.092 0.000 0.000 0.000 -0.106 O2 C1 #5 C2 #6 C3 32 41 1 3 0 -125.385 0.399 0.000 0.600 0.000 O2 C1 #5 C2 #6 C4 32 41 1 1 0 -1.162 0.001 0.000 1.263 0.000 O2 C1 #5 C2 #6 H1 32 41 1 5 0 119.393 -0.106 0.000 0.000 -0.106 O3 C3 #7 O4 #4 H9 7 3 6 24 0 9.267 1.756 1.662 6.152 -0.058 O3 C3 #7 C2 #6 C1 7 3 1 41 0 -118.091 0.710 0.000 0.400 0.400 O3 C3 #7 C2 #6 C4 7 3 1 1 0 116.663 0.661 0.825 0.139 0.325 O3 C3 #7 C2 #6 H1 7 3 1 5 0 -3.446 0.959 0.659 -1.407 0.308 O4 C3 #7 C2 #6 C1 6 3 1 41 0 65.458 0.337 0.000 0.400 0.300 O4 C3 #7 C2 #6 C4 6 3 1 1 0 -59.788 -0.337 -0.117 -0.333 0.202 O4 C3 #7 C2 #6 H1 6 3 1 5 0 -179.897 0.000 0.000 -0.624 0.330 C1 C2 #6 C4 #8 C5 41 1 1 37 0 172.478 0.011 0.000 0.000 0.300 C1 C2 #6 C4 #8 H2 41 1 1 5 0 51.999 -0.006 0.000 0.000 -0.141 C1 C2 #6 C4 #8 H3 41 1 1 5 0 -64.153 -0.002 0.000 0.000 -0.141 C2 C3 #7 O4 #4 H9 1 3 6 24 0 -173.996 0.039 -1.166 5.078 -0.545 C2 C4 #8 C5 #9 C6 1 1 37 37 0 103.944 0.423 0.000 0.449 0.000 C2 C4 #8 C5 #9 C10 1 1 37 37 0 -75.417 0.421 0.000 0.449 0.000 C3 C2 #6 C4 #8 C5 3 1 1 37 0 -65.227 0.006 0.000 0.000 0.300 C3 C2 #6 C4 #8 H2 3 1 1 5 0 174.294 0.000 -0.256 0.058 0.000 C3 C2 #6 C4 #8 H3 3 1 1 5 0 58.142 -0.154 -0.256 0.058 0.000 C4 C5 #9 C6 #10 C7 1 37 37 37 0 -179.602 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 H4 1 37 37 5 0 -0.025 0.000 0.000 7.000 0.000 C4 C5 #9 C10 #14 C9 1 37 37 37 0 179.597 0.000 0.000 7.000 0.000 C4 C5 #9 C10 #14 H8 1 37 37 5 0 -0.061 0.000 0.000 7.000 0.000 C5 C4 #8 C2 #6 H1 37 1 1 5 0 53.632 0.011 0.000 0.000 0.389 C5 C6 #10 C7 #11 C8 37 37 37 37 0 0.085 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H5 37 37 37 5 0 179.719 0.000 0.000 7.000 0.000 C5 C10 #14 C9 #13 C8 37 37 37 37 0 -0.074 0.000 0.000 7.000 0.000 C5 C10 #14 C9 #13 H7 37 37 37 5 0 -179.694 0.000 0.000 7.000 0.000 C6 C5 #9 C4 #8 H2 37 37 1 5 0 -133.925 0.123 0.000 -0.420 0.391 C6 C5 #9 C4 #8 H3 37 37 1 5 0 -20.317 0.240 0.000 -0.420 0.391 C6 C5 #9 C10 #14 C9 37 37 37 37 0 0.227 0.000 0.000 7.000 0.000 C6 C5 #9 C10 #14 H8 37 37 37 5 0 -179.432 0.001 0.000 7.000 0.000 C6 C7 #11 C8 #12 C9 37 37 37 37 0 0.071 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H6 37 37 37 5 0 179.675 0.000 0.000 7.000 0.000 C7 C6 #10 C5 #9 C10 37 37 37 37 0 -0.232 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 C10 37 37 37 37 0 -0.076 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H7 37 37 37 5 0 179.542 0.000 0.000 7.000 0.000 C8 C7 #11 C6 #10 H4 37 37 37 5 0 -179.494 0.001 0.000 7.000 0.000 C8 C9 #13 C10 #14 H8 37 37 37 5 0 179.585 0.000 0.000 7.000 0.000 C9 C8 #12 C7 #11 H5 37 37 37 5 0 -179.561 0.000 0.000 7.000 0.000 C10 C5 #9 C4 #8 H2 37 37 1 5 0 46.714 -0.177 0.000 -0.420 0.391 C10 C5 #9 C4 #8 H3 37 37 1 5 0 160.322 0.047 0.000 -0.420 0.391 C10 C5 #9 C6 #10 H4 37 37 37 5 0 179.345 0.001 0.000 7.000 0.000 C10 C9 #13 C8 #12 H6 37 37 37 5 0 -179.680 0.000 0.000 7.000 0.000 H1 C2 #6 C4 #8 H2 5 1 1 5 0 -66.847 -0.964 0.284 -1.386 0.314 H1 C2 #6 C4 #8 H3 5 1 1 5 0 177.000 -0.002 0.284 -1.386 0.314 H4 C6 #10 C7 #11 H5 5 37 37 5 0 0.140 0.000 0.000 7.000 0.000 H5 C7 #11 C8 #12 H6 5 37 37 5 0 0.042 0.000 0.000 7.000 0.000 H6 C8 #12 C9 #13 H7 5 37 37 5 0 -0.062 0.000 0.000 7.000 0.000 H7 C9 #13 C10 #14 H8 5 37 37 5 0 -0.035 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.8253 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -33.281 21.786 45.907 -24.121 -59.887 4.820 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 3.465 -0.074 0.106 -0.181 48.461 3.559 0.076 O4 #4 O1 #1 3.388 -0.064 0.158 -0.222 56.502 3.590 0.076 O4 #4 O2 #2 3.577 -0.076 0.080 -0.156 53.565 3.590 0.076 C1 #5 O3 #3 3.414 -0.022 0.231 -0.253 -37.126 3.776 0.066 C1 #5 O4 #4 2.926 0.727 1.456 -0.730 -49.288 3.799 0.067 C3 #7 O1 #1 2.818 1.324 2.305 -0.982 -51.498 3.823 0.068 C3 #7 O2 #2 3.417 -0.008 0.276 -0.284 -42.609 3.823 0.068 C4 #8 O1 #1 3.688 -0.067 0.099 -0.166 -8.606 3.795 0.069 C4 #8 O2 #2 2.708 1.974 3.197 -1.223 -11.664 3.795 0.069 C4 #8 O3 #3 3.463 -0.044 0.179 -0.223 -5.799 3.747 0.067 C4 #8 O4 #4 2.945 0.596 1.271 -0.675 -7.756 3.771 0.068 C5 #9 O2 #2 4.211 -0.057 0.029 -0.085 10.065 3.955 0.064 C5 #9 O3 #3 3.631 -0.042 0.157 -0.199 7.379 3.916 0.061 C5 #9 O4 #4 3.635 -0.041 0.170 -0.211 8.406 3.936 0.063 C5 #9 C1 #5 3.900 -0.060 0.124 -0.184 -8.197 4.095 0.067 C5 #9 C3 #7 3.073 1.033 1.892 -0.859 -7.541 4.095 0.067 C6 #10 O3 #3 3.931 -0.061 0.058 -0.119 7.132 3.916 0.061 C6 #10 O4 #4 3.699 -0.051 0.137 -0.188 8.636 3.936 0.063 C6 #10 C2 #6 3.505 0.070 0.424 -0.355 0.473 4.075 0.067 C6 #10 C3 #7 3.503 0.085 0.454 -0.370 -9.238 4.095 0.067 C7 #11 C2 #6 4.704 -0.042 0.010 -0.052 0.472 4.075 0.067 C7 #11 C3 #7 4.607 -0.047 0.014 -0.062 -7.049 4.095 0.067 C7 #11 C4 #8 3.818 -0.052 0.151 -0.204 -1.386 4.075 0.067 C8 #12 C4 #8 4.319 -0.059 0.031 -0.091 -1.636 4.075 0.067 C8 #12 C5 #9 2.804 3.835 5.649 -1.814 1.878 4.193 0.068 C9 #13 C2 #6 4.522 -0.050 0.017 -0.067 0.490 4.075 0.067 C9 #13 C4 #8 3.817 -0.052 0.152 -0.204 -1.386 4.075 0.067 C9 #13 C6 #10 2.789 4.044 5.922 -1.878 1.974 4.193 0.068 C10 #14 O3 #3 4.245 -0.050 0.021 -0.072 6.610 3.916 0.061 C10 #14 C1 #5 4.589 -0.048 0.015 -0.063 -9.729 4.095 0.067 C10 #14 C2 #6 3.257 0.402 0.972 -0.570 0.508 4.075 0.067 C10 #14 C3 #7 3.953 -0.064 0.105 -0.168 -8.199 4.095 0.067 C10 #14 C7 #11 2.788 4.049 5.929 -1.879 1.974 4.193 0.068 H1 #15 O1 #1 2.604 0.351 0.716 -0.365 0.000 3.368 0.034 H1 #15 O2 #2 3.053 -0.013 0.117 -0.131 0.000 3.368 0.034 H1 #15 O3 #3 2.550 0.341 0.712 -0.370 0.000 3.280 0.036 H1 #15 O4 #4 3.300 -0.035 0.039 -0.074 0.000 3.325 0.035 H1 #15 C5 #9 2.748 0.589 0.985 -0.395 0.000 3.793 0.025 H1 #15 C6 #10 3.880 -0.024 0.018 -0.042 0.000 3.793 0.025 H1 #15 C10 #14 2.964 0.214 0.458 -0.243 0.000 3.793 0.025 H2 #16 O2 #2 2.550 0.472 0.890 -0.418 0.000 3.368 0.034 H2 #16 C1 #5 2.747 0.384 0.720 -0.336 0.000 3.633 0.027 H2 #16 C3 #7 3.448 -0.024 0.053 -0.077 0.000 3.633 0.027 H2 #16 C6 #10 3.292 0.017 0.141 -0.124 0.000 3.793 0.025 H2 #16 C9 #13 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H2 #16 C10 #14 2.708 0.697 1.130 -0.433 0.000 3.793 0.025 H2 #16 H1 #15 2.545 0.026 0.144 -0.118 0.000 2.970 0.022 H3 #17 O2 #2 2.738 0.153 0.418 -0.265 0.000 3.368 0.034 H3 #17 O4 #4 2.656 0.216 0.519 -0.304 0.000 3.325 0.035 H3 #17 C1 #5 2.848 0.228 0.494 -0.266 0.000 3.633 0.027 H3 #17 C3 #7 2.753 0.373 0.704 -0.331 0.000 3.633 0.027 H3 #17 C6 #10 2.624 0.985 1.515 -0.530 0.000 3.793 0.025 H3 #17 C7 #11 4.008 -0.022 0.012 -0.034 0.000 3.793 0.025 H3 #17 C10 #14 3.404 -0.005 0.095 -0.100 0.000 3.793 0.025 H3 #17 H1 #15 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H4 #18 O4 #4 3.206 -0.034 0.056 -0.090 -9.944 3.325 0.035 H4 #18 C2 #6 3.653 -0.028 0.023 -0.051 -0.605 3.599 0.028 H4 #18 C3 #7 3.419 -0.022 0.059 -0.082 9.463 3.633 0.027 H4 #18 C4 #8 2.737 0.362 0.692 -0.330 1.923 3.599 0.028 H4 #18 C8 #12 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #18 C9 #13 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H4 #18 C10 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #18 H3 #17 2.395 0.112 0.286 -0.175 0.000 2.970 0.022 H5 #19 C5 #9 3.409 -0.006 0.093 -0.099 -1.550 3.793 0.025 H5 #19 C9 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H5 #19 C10 #14 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H5 #19 H4 #18 2.473 0.058 0.200 -0.142 2.221 2.970 0.022 H6 #20 C5 #9 3.890 -0.024 0.018 -0.042 -1.814 3.793 0.025 H6 #20 C6 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H6 #20 C10 #14 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H6 #20 H5 #19 2.483 0.052 0.191 -0.138 2.212 2.970 0.022 H7 #21 C5 #9 3.409 -0.006 0.093 -0.099 -1.550 3.793 0.025 H7 #21 C6 #10 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H7 #21 C7 #11 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H7 #21 H6 #20 2.483 0.052 0.191 -0.138 2.212 2.970 0.022 H8 #22 C2 #6 3.217 -0.003 0.113 -0.117 -0.686 3.599 0.028 H8 #22 C4 #8 2.734 0.368 0.701 -0.333 1.926 3.599 0.028 H8 #22 C6 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #22 C7 #11 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H8 #22 C8 #12 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H8 #22 H1 #15 2.679 -0.006 0.078 -0.085 0.000 2.970 0.022 H8 #22 H2 #16 2.586 0.013 0.119 -0.106 0.000 2.970 0.022 H8 #22 H7 #21 2.473 0.058 0.200 -0.142 2.221 2.970 0.022 H9 #23 O3 #3 2.152 0.005 0.091 -0.087 -32.230 2.443 0.019 H9 #23 C2 #6 3.179 -0.032 0.048 -0.081 -1.736 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,3,7,8-TETRAMETHYL-3,8-DIAZA-1,6-DIPHOSPHATRICYCLO(5.3.0.0 981051415 New Structure Name/Conformational Index: GIRDOA01 RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 2 SUBRING 1 has 2 PI electrons PI PAIR ON SP2-N 20 SUBRING 3 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 P N1 #2 NR C1 #3 CR4R C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC H6 #13 HC H7 #14 HC H8 #15 HC H9 #16 HC H10 #17 HC C1B #18 CR4R P1B #19 P N1B #20 NR C4B #21 CR C3B #22 CR C2B #23 CR C5B #24 CR H5B #25 HC H6B #26 HC H7B #27 HC H3B #28 HC H4B #29 HC H1B #30 HC H2B #31 HC H8B #32 HC H9B #33 HC H10B #34 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 26 N1 #2 8 C1 #3 20 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 H6 #13 5 H7 #14 5 H8 #15 5 H9 #16 5 H10 #17 5 C1B #18 20 P1B #19 26 N1B #20 8 C4B #21 1 C3B #22 1 C2B #23 1 C5B #24 1 H5B #25 5 H6B #26 5 H7B #27 5 H3B #28 5 H4B #29 5 H1B #30 5 H2B #31 5 H8B #32 5 H9B #33 5 H10B #34 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 C1B #18 0.000 P1B #19 0.000 N1B #20 0.000 C4B #21 0.000 C3B #22 0.000 C2B #23 0.000 C5B #24 0.000 H5B #25 0.000 H6B #26 0.000 H7B #27 0.000 H3B #28 0.000 H4B #29 0.000 H1B #30 0.000 H2B #31 0.000 H8B #32 0.000 H9B #33 0.000 H10B #34 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 -0.413 N1 #2 -0.750 C1 #3 0.456 C2 #4 0.270 C3 #5 0.167 C4 #6 0.000 C5 #7 0.270 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 H7 #14 0.000 H8 #15 0.000 H9 #16 0.000 H10 #17 0.000 C1B #18 0.456 P1B #19 -0.413 N1B #20 -0.750 C4B #21 0.000 C3B #22 0.167 C2B #23 0.270 C5B #24 0.270 H5B #25 0.000 H6B #26 0.000 H7B #27 0.000 H3B #28 0.000 H4B #29 0.000 H1B #30 0.000 H2B #31 0.000 H8B #32 0.000 H9B #33 0.000 H10B #34 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -12.93124 Bond Stretching 3.80591 Angle Bending 15.29718 Out-of-Plane Bending 0.00000 Stretch-Bend -2.24166 Bond Torsion Rotatable Bonds -0.40960 Ring Bonds 5.18705 Total Torsion 4.77744 Nonbonded vdW Repulsion 62.65372 vdW Attraction -39.22177 Net vdW 23.43195 Electrostatic -58.00206 RMS gradient = 2.95E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 C1 #3 26 20 0 1.927 1.853 0.074 0.889 2.588 P1 #1 C3 #5 26 1 0 1.843 1.830 0.013 0.031 2.790 P1 #1 C1B #18 26 20 0 1.877 1.853 0.024 0.100 2.588 N1 #2 C1 #3 8 20 0 1.491 1.456 0.035 0.424 5.107 N1 #2 C2 #4 8 1 0 1.464 1.451 0.013 0.062 5.084 N1 #2 C5 #7 8 1 0 1.459 1.451 0.008 0.023 5.084 C1 #3 C4 #6 20 1 0 1.534 1.504 0.030 0.289 4.650 C1 #3 P1B #19 20 26 0 1.877 1.853 0.024 0.101 2.588 C2 #4 C3 #5 1 1 0 1.522 1.508 0.014 0.057 4.258 C2 #4 H1 #8 1 5 0 1.097 1.093 0.004 0.005 4.766 C2 #4 H2 #9 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #5 H3 #10 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #5 H4 #11 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #6 H5 #12 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #6 H6 #13 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #6 H7 #14 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #7 H8 #15 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #7 H9 #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #7 H10 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C1B #18 P1B #19 20 26 0 1.927 1.853 0.074 0.888 2.588 C1B #18 N1B #20 20 8 0 1.491 1.456 0.035 0.424 5.107 C1B #18 C4B #21 20 1 0 1.534 1.504 0.030 0.289 4.650 P1B #19 C3B #22 26 1 0 1.843 1.830 0.013 0.031 2.790 N1B #20 C2B #23 8 1 0 1.464 1.451 0.013 0.062 5.084 N1B #20 C5B #24 8 1 0 1.459 1.451 0.008 0.023 5.084 C4B #21 H5B #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C4B #21 H6B #26 1 5 0 1.097 1.093 0.004 0.006 4.766 C4B #21 H7B #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C3B #22 C2B #23 1 1 0 1.522 1.508 0.014 0.057 4.258 C3B #22 H3B #28 1 5 0 1.096 1.093 0.003 0.004 4.766 C3B #22 H4B #29 1 5 0 1.093 1.093 0.000 0.000 4.766 C2B #23 H1B #30 1 5 0 1.097 1.093 0.004 0.005 4.766 C2B #23 H2B #31 1 5 0 1.096 1.093 0.003 0.004 4.766 C5B #24 H8B #32 1 5 0 1.094 1.093 0.001 0.001 4.766 C5B #24 H9B #33 1 5 0 1.096 1.093 0.003 0.004 4.766 C5B #24 H10B #34 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.8059 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 P1 #1 C3 20 26 1 0 92.092 98.171 -6.079 0.908 1.075 C1 P1 #1 C1B 20 26 20 4 84.809 83.624 1.185 0.038 1.252 C3 P1 #1 C1B 1 26 20 0 104.623 98.171 6.452 0.937 1.075 C1 N1 #2 C2 20 8 1 0 111.108 105.873 5.235 0.707 1.221 C1 N1 #2 C5 20 8 1 0 114.233 105.873 8.360 1.762 1.221 C2 N1 #2 C5 1 8 1 0 111.970 107.018 4.952 0.566 1.090 P1 C1 #3 N1 26 20 8 0 103.808 111.782 -7.974 1.286 0.874 P1 C1 #3 C4 26 20 1 0 113.417 117.611 -4.194 0.286 0.721 P1 C1 #3 P1B 26 20 26 4 95.189 96.811 -1.622 0.046 0.789 N1 C1 #3 C4 8 20 1 0 109.680 111.090 -1.410 0.048 1.080 N1 C1 #3 P1B 8 20 26 0 114.139 111.782 2.357 0.105 0.874 C4 C1 #3 P1B 1 20 26 0 118.877 117.611 1.266 0.025 0.721 N1 C2 #4 C3 8 1 1 0 107.429 108.290 -0.861 0.013 0.777 N1 C2 #4 H1 8 1 5 0 110.697 110.297 0.400 0.002 0.653 N1 C2 #4 H2 8 1 5 0 111.928 110.297 1.631 0.038 0.653 C3 C2 #4 H1 1 1 5 0 109.277 110.549 -1.272 0.023 0.636 C3 C2 #4 H2 1 1 5 0 110.996 110.549 0.447 0.003 0.636 H1 C2 #4 H2 5 1 5 0 106.520 108.836 -2.316 0.062 0.516 P1 C3 #5 C2 26 1 1 0 107.157 109.879 -2.722 0.138 0.833 P1 C3 #5 H3 26 1 5 0 107.564 111.172 -3.608 0.136 0.466 P1 C3 #5 H4 26 1 5 0 113.144 111.172 1.972 0.039 0.466 C2 C3 #5 H3 1 1 5 0 109.481 110.549 -1.068 0.016 0.636 C2 C3 #5 H4 1 1 5 0 112.015 110.549 1.466 0.030 0.636 H3 C3 #5 H4 5 1 5 0 107.365 108.836 -1.471 0.025 0.516 C1 C4 #6 H5 20 1 5 0 112.481 111.000 1.481 0.034 0.706 C1 C4 #6 H6 20 1 5 0 111.282 111.000 0.282 0.001 0.706 C1 C4 #6 H7 20 1 5 0 111.474 111.000 0.474 0.003 0.706 H5 C4 #6 H6 5 1 5 0 106.645 108.836 -2.191 0.055 0.516 H5 C4 #6 H7 5 1 5 0 107.076 108.836 -1.760 0.035 0.516 H6 C4 #6 H7 5 1 5 0 107.593 108.836 -1.243 0.018 0.516 N1 C5 #7 H8 8 1 5 0 111.620 110.297 1.323 0.025 0.653 N1 C5 #7 H9 8 1 5 0 109.746 110.297 -0.551 0.004 0.653 N1 C5 #7 H10 8 1 5 0 113.269 110.297 2.972 0.124 0.653 H8 C5 #7 H9 5 1 5 0 106.079 108.836 -2.757 0.088 0.516 H8 C5 #7 H10 5 1 5 0 108.381 108.836 -0.455 0.002 0.516 H9 C5 #7 H10 5 1 5 0 107.410 108.836 -1.426 0.023 0.516 P1 C1B #18 P1B 26 20 26 4 95.193 96.811 -1.618 0.046 0.789 P1 C1B #18 N1B 26 20 8 0 114.138 111.782 2.356 0.105 0.874 P1 C1B #18 C4B 26 20 1 0 118.876 117.611 1.265 0.025 0.721 P1B C1B #18 N1B 26 20 8 0 103.807 111.782 -7.975 1.286 0.874 P1B C1B #18 C4B 26 20 1 0 113.415 117.611 -4.196 0.286 0.721 N1B C1B #18 C4B 8 20 1 0 109.680 111.090 -1.410 0.048 1.080 C1 P1B #19 C1B 20 26 20 4 84.808 83.624 1.184 0.038 1.252 C1 P1B #19 C3B 20 26 1 0 104.620 98.171 6.449 0.936 1.075 C1B P1B #19 C3B 20 26 1 0 92.094 98.171 -6.077 0.907 1.075 C1B N1B #20 C2B 20 8 1 0 111.111 105.873 5.238 0.707 1.221 C1B N1B #20 C5B 20 8 1 0 114.233 105.873 8.360 1.762 1.221 C2B N1B #20 C5B 1 8 1 0 111.970 107.018 4.952 0.566 1.090 C1B C4B #21 H5B 20 1 5 0 112.481 111.000 1.481 0.034 0.706 C1B C4B #21 H6B 20 1 5 0 111.282 111.000 0.282 0.001 0.706 C1B C4B #21 H7B 20 1 5 0 111.475 111.000 0.475 0.003 0.706 H5B C4B #21 H6B 5 1 5 0 106.645 108.836 -2.191 0.055 0.516 H5B C4B #21 H7B 5 1 5 0 107.075 108.836 -1.761 0.036 0.516 H6B C4B #21 H7B 5 1 5 0 107.595 108.836 -1.241 0.018 0.516 P1B C3B #22 C2B 26 1 1 0 107.157 109.879 -2.722 0.138 0.833 P1B C3B #22 H3B 26 1 5 0 107.562 111.172 -3.610 0.137 0.466 P1B C3B #22 H4B 26 1 5 0 113.147 111.172 1.975 0.039 0.466 C2B C3B #22 H3B 1 1 5 0 109.477 110.549 -1.072 0.016 0.636 C2B C3B #22 H4B 1 1 5 0 112.017 110.549 1.468 0.030 0.636 H3B C3B #22 H4B 5 1 5 0 107.365 108.836 -1.471 0.025 0.516 N1B C2B #23 C3B 8 1 1 0 107.430 108.290 -0.860 0.013 0.777 N1B C2B #23 H1B 8 1 5 0 110.704 110.297 0.407 0.002 0.653 N1B C2B #23 H2B 8 1 5 0 111.926 110.297 1.629 0.038 0.653 C3B C2B #23 H1B 1 1 5 0 109.279 110.549 -1.270 0.023 0.636 C3B C2B #23 H2B 1 1 5 0 110.990 110.549 0.441 0.003 0.636 H1B C2B #23 H2B 5 1 5 0 106.518 108.836 -2.318 0.062 0.516 N1B C5B #24 H8B 8 1 5 0 111.620 110.297 1.323 0.025 0.653 N1B C5B #24 H9B 8 1 5 0 109.746 110.297 -0.551 0.004 0.653 N1B C5B #24 H10B 8 1 5 0 113.269 110.297 2.972 0.124 0.653 H8B C5B #24 H9B 5 1 5 0 106.079 108.836 -2.757 0.088 0.516 H8B C5B #24 H10B 5 1 5 0 108.381 108.836 -0.455 0.002 0.516 H9B C5B #24 H10B 5 1 5 0 107.410 108.836 -1.426 0.023 0.516 TOTAL ANGLE STRAIN ENERGY = 15.2972 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 P1 #1 C3 20 26 1 0 92.092 -6.079 0.074 -0.340 0.300 C3 P1 #1 C1 1 26 20 0 92.092 -6.079 0.013 -0.058 0.300 C1 P1 #1 C1B 20 26 20 4 84.809 1.185 0.074 0.066 0.300 C1B P1 #1 C1 20 26 20 4 84.809 1.185 0.024 0.021 0.300 C3 P1 #1 C1B 1 26 20 0 104.623 6.452 0.013 0.061 0.300 C1B P1 #1 C3 20 26 1 0 104.623 6.452 0.024 0.116 0.300 C1 N1 #2 C2 20 8 1 0 111.108 5.235 0.035 0.139 0.300 C2 N1 #2 C1 1 8 20 0 111.108 5.235 0.013 0.052 0.300 C1 N1 #2 C5 20 8 1 0 114.233 8.360 0.035 0.222 0.300 C5 N1 #2 C1 1 8 20 0 114.233 8.360 0.008 0.050 0.300 C2 N1 #2 C5 1 8 1 0 111.970 4.952 0.013 0.051 0.312 C5 N1 #2 C2 1 8 1 0 111.970 4.952 0.008 0.031 0.312 P1 C1 #3 N1 26 20 8 0 103.808 -7.974 0.074 -0.744 0.500 N1 C1 #3 P1 8 20 26 0 103.808 -7.974 0.035 -0.211 0.300 P1 C1 #3 C4 26 20 1 0 113.417 -4.194 0.074 -0.392 0.500 C4 C1 #3 P1 1 20 26 0 113.417 -4.194 0.030 -0.096 0.300 P1 C1 #3 P1B 26 20 26 4 95.189 -1.622 0.074 -0.151 0.500 P1B C1 #3 P1 26 20 26 4 95.189 -1.622 0.024 -0.049 0.500 N1 C1 #3 C4 8 20 1 0 109.680 -1.410 0.035 -0.037 0.300 C4 C1 #3 N1 1 20 8 0 109.680 -1.410 0.030 -0.032 0.300 N1 C1 #3 P1B 8 20 26 0 114.139 2.357 0.035 0.063 0.300 P1B C1 #3 N1 26 20 8 0 114.139 2.357 0.024 0.071 0.500 C4 C1 #3 P1B 1 20 26 0 118.877 1.266 0.030 0.029 0.300 P1B C1 #3 C4 26 20 1 0 118.877 1.266 0.024 0.038 0.500 N1 C2 #4 C3 8 1 1 0 107.429 -0.861 0.013 -0.008 0.282 C3 C2 #4 N1 1 1 8 0 107.429 -0.861 0.014 -0.004 0.136 N1 C2 #4 H1 8 1 5 0 110.697 0.400 0.013 0.005 0.358 H1 C2 #4 N1 5 1 8 0 110.697 0.400 0.004 0.000 0.027 N1 C2 #4 H2 8 1 5 0 111.928 1.631 0.013 0.019 0.358 H2 C2 #4 N1 5 1 8 0 111.928 1.631 0.003 0.000 0.027 C3 C2 #4 H1 1 1 5 0 109.277 -1.272 0.014 -0.010 0.227 H1 C2 #4 C3 5 1 1 0 109.277 -1.272 0.004 -0.001 0.070 C3 C2 #4 H2 1 1 5 0 110.996 0.447 0.014 0.004 0.227 H2 C2 #4 C3 5 1 1 0 110.996 0.447 0.003 0.000 0.070 H1 C2 #4 H2 5 1 5 0 106.520 -2.316 0.004 -0.002 0.115 H2 C2 #4 H1 5 1 5 0 106.520 -2.316 0.003 -0.002 0.115 P1 C3 #5 C2 26 1 1 0 107.157 -2.722 0.013 -0.043 0.500 C2 C3 #5 P1 1 1 26 0 107.157 -2.722 0.014 -0.028 0.300 P1 C3 #5 H3 26 1 5 0 107.564 -3.608 0.013 -0.040 0.350 H3 C3 #5 P1 5 1 26 0 107.564 -3.608 0.003 -0.002 0.050 P1 C3 #5 H4 26 1 5 0 113.144 1.972 0.013 0.022 0.350 H4 C3 #5 P1 5 1 26 0 113.144 1.972 0.000 0.000 0.050 C2 C3 #5 H3 1 1 5 0 109.481 -1.068 0.014 -0.008 0.227 H3 C3 #5 C2 5 1 1 0 109.481 -1.068 0.003 -0.001 0.070 C2 C3 #5 H4 1 1 5 0 112.015 1.466 0.014 0.012 0.227 H4 C3 #5 C2 5 1 1 0 112.015 1.466 0.000 0.000 0.070 H3 C3 #5 H4 5 1 5 0 107.365 -1.471 0.003 -0.001 0.115 H4 C3 #5 H3 5 1 5 0 107.365 -1.471 0.000 0.000 0.115 C1 C4 #6 H5 20 1 5 0 112.481 1.481 0.030 0.037 0.327 H5 C4 #6 C1 5 1 20 0 112.481 1.481 0.001 0.000 0.069 C1 C4 #6 H6 20 1 5 0 111.282 0.282 0.030 0.007 0.327 H6 C4 #6 C1 5 1 20 0 111.282 0.282 0.004 0.000 0.069 C1 C4 #6 H7 20 1 5 0 111.474 0.474 0.030 0.012 0.327 H7 C4 #6 C1 5 1 20 0 111.474 0.474 0.003 0.000 0.069 H5 C4 #6 H6 5 1 5 0 106.645 -2.191 0.001 -0.001 0.115 H6 C4 #6 H5 5 1 5 0 106.645 -2.191 0.004 -0.003 0.115 H5 C4 #6 H7 5 1 5 0 107.076 -1.760 0.001 -0.001 0.115 H7 C4 #6 H5 5 1 5 0 107.076 -1.760 0.003 -0.001 0.115 H6 C4 #6 H7 5 1 5 0 107.593 -1.243 0.004 -0.001 0.115 H7 C4 #6 H6 5 1 5 0 107.593 -1.243 0.003 -0.001 0.115 N1 C5 #7 H8 8 1 5 0 111.620 1.323 0.008 0.009 0.358 H8 C5 #7 N1 5 1 8 0 111.620 1.323 0.001 0.000 0.027 N1 C5 #7 H9 8 1 5 0 109.746 -0.551 0.008 -0.004 0.358 H9 C5 #7 N1 5 1 8 0 109.746 -0.551 0.003 0.000 0.027 N1 C5 #7 H10 8 1 5 0 113.269 2.972 0.008 0.021 0.358 H10 C5 #7 N1 5 1 8 0 113.269 2.972 0.002 0.000 0.027 H8 C5 #7 H9 5 1 5 0 106.079 -2.757 0.001 -0.001 0.115 H9 C5 #7 H8 5 1 5 0 106.079 -2.757 0.003 -0.003 0.115 H8 C5 #7 H10 5 1 5 0 108.381 -0.455 0.001 0.000 0.115 H10 C5 #7 H8 5 1 5 0 108.381 -0.455 0.002 0.000 0.115 H9 C5 #7 H10 5 1 5 0 107.410 -1.426 0.003 -0.001 0.115 H10 C5 #7 H9 5 1 5 0 107.410 -1.426 0.002 -0.001 0.115 P1 C1B #18 P1B 26 20 26 4 95.193 -1.618 0.024 -0.048 0.500 P1B C1B #18 P1 26 20 26 4 95.193 -1.618 0.074 -0.151 0.500 P1 C1B #18 N1B 26 20 8 0 114.138 2.356 0.024 0.070 0.500 N1B C1B #18 P1 8 20 26 0 114.138 2.356 0.035 0.062 0.300 P1 C1B #18 C4B 26 20 1 0 118.876 1.265 0.024 0.038 0.500 C4B C1B #18 P1 1 20 26 0 118.876 1.265 0.030 0.029 0.300 P1B C1B #18 N1B 26 20 8 0 103.807 -7.975 0.074 -0.744 0.500 N1B C1B #18 P1B 8 20 26 0 103.807 -7.975 0.035 -0.212 0.300 P1B C1B #18 C4B 26 20 1 0 113.415 -4.196 0.074 -0.392 0.500 C4B C1B #18 P1B 1 20 26 0 113.415 -4.196 0.030 -0.096 0.300 N1B C1B #18 C4B 8 20 1 0 109.680 -1.410 0.035 -0.037 0.300 C4B C1B #18 N1B 1 20 8 0 109.680 -1.410 0.030 -0.032 0.300 C1 P1B #19 C1B 20 26 20 4 84.808 1.184 0.024 0.021 0.300 C1B P1B #19 C1 20 26 20 4 84.808 1.184 0.074 0.066 0.300 C1 P1B #19 C3B 20 26 1 0 104.620 6.449 0.024 0.116 0.300 C3B P1B #19 C1 1 26 20 0 104.620 6.449 0.013 0.061 0.300 C1B P1B #19 C3B 20 26 1 0 92.094 -6.077 0.074 -0.340 0.300 C3B P1B #19 C1B 1 26 20 0 92.094 -6.077 0.013 -0.057 0.300 C1B N1B #20 C2B 20 8 1 0 111.111 5.238 0.035 0.139 0.300 C2B N1B #20 C1B 1 8 20 0 111.111 5.238 0.013 0.052 0.300 C1B N1B #20 C5B 20 8 1 0 114.233 8.360 0.035 0.222 0.300 C5B N1B #20 C1B 1 8 20 0 114.233 8.360 0.008 0.050 0.300 C2B N1B #20 C5B 1 8 1 0 111.970 4.952 0.013 0.051 0.312 C5B N1B #20 C2B 1 8 1 0 111.970 4.952 0.008 0.031 0.312 C1B C4B #21 H5B 20 1 5 0 112.481 1.481 0.030 0.037 0.327 H5B C4B #21 C1B 5 1 20 0 112.481 1.481 0.001 0.000 0.069 C1B C4B #21 H6B 20 1 5 0 111.282 0.282 0.030 0.007 0.327 H6B C4B #21 C1B 5 1 20 0 111.282 0.282 0.004 0.000 0.069 C1B C4B #21 H7B 20 1 5 0 111.475 0.475 0.030 0.012 0.327 H7B C4B #21 C1B 5 1 20 0 111.475 0.475 0.003 0.000 0.069 H5B C4B #21 H6B 5 1 5 0 106.645 -2.191 0.001 -0.001 0.115 H6B C4B #21 H5B 5 1 5 0 106.645 -2.191 0.004 -0.003 0.115 H5B C4B #21 H7B 5 1 5 0 107.075 -1.761 0.001 -0.001 0.115 H7B C4B #21 H5B 5 1 5 0 107.075 -1.761 0.003 -0.001 0.115 H6B C4B #21 H7B 5 1 5 0 107.595 -1.241 0.004 -0.001 0.115 H7B C4B #21 H6B 5 1 5 0 107.595 -1.241 0.003 -0.001 0.115 P1B C3B #22 C2B 26 1 1 0 107.157 -2.722 0.013 -0.043 0.500 C2B C3B #22 P1B 1 1 26 0 107.157 -2.722 0.014 -0.028 0.300 P1B C3B #22 H3B 26 1 5 0 107.562 -3.610 0.013 -0.040 0.350 H3B C3B #22 P1B 5 1 26 0 107.562 -3.610 0.003 -0.002 0.050 P1B C3B #22 H4B 26 1 5 0 113.147 1.975 0.013 0.022 0.350 H4B C3B #22 P1B 5 1 26 0 113.147 1.975 0.000 0.000 0.050 C2B C3B #22 H3B 1 1 5 0 109.477 -1.072 0.014 -0.008 0.227 H3B C3B #22 C2B 5 1 1 0 109.477 -1.072 0.003 -0.001 0.070 C2B C3B #22 H4B 1 1 5 0 112.017 1.468 0.014 0.012 0.227 H4B C3B #22 C2B 5 1 1 0 112.017 1.468 0.000 0.000 0.070 H3B C3B #22 H4B 5 1 5 0 107.365 -1.471 0.003 -0.001 0.115 H4B C3B #22 H3B 5 1 5 0 107.365 -1.471 0.000 0.000 0.115 N1B C2B #23 C3B 8 1 1 0 107.430 -0.860 0.013 -0.008 0.282 C3B C2B #23 N1B 1 1 8 0 107.430 -0.860 0.014 -0.004 0.136 N1B C2B #23 H1B 8 1 5 0 110.704 0.407 0.013 0.005 0.358 H1B C2B #23 N1B 5 1 8 0 110.704 0.407 0.004 0.000 0.027 N1B C2B #23 H2B 8 1 5 0 111.926 1.629 0.013 0.019 0.358 H2B C2B #23 N1B 5 1 8 0 111.926 1.629 0.003 0.000 0.027 C3B C2B #23 H1B 1 1 5 0 109.279 -1.270 0.014 -0.010 0.227 H1B C2B #23 C3B 5 1 1 0 109.279 -1.270 0.004 -0.001 0.070 C3B C2B #23 H2B 1 1 5 0 110.990 0.441 0.014 0.003 0.227 H2B C2B #23 C3B 5 1 1 0 110.990 0.441 0.003 0.000 0.070 H1B C2B #23 H2B 5 1 5 0 106.518 -2.318 0.004 -0.002 0.115 H2B C2B #23 H1B 5 1 5 0 106.518 -2.318 0.003 -0.002 0.115 N1B C5B #24 H8B 8 1 5 0 111.620 1.323 0.008 0.009 0.358 H8B C5B #24 N1B 5 1 8 0 111.620 1.323 0.001 0.000 0.027 N1B C5B #24 H9B 8 1 5 0 109.746 -0.551 0.008 -0.004 0.358 H9B C5B #24 N1B 5 1 8 0 109.746 -0.551 0.003 0.000 0.027 N1B C5B #24 H10B 8 1 5 0 113.269 2.972 0.008 0.021 0.358 H10B C5B #24 N1B 5 1 8 0 113.269 2.972 0.002 0.000 0.027 H8B C5B #24 H9B 5 1 5 0 106.079 -2.757 0.001 -0.001 0.115 H9B C5B #24 H8B 5 1 5 0 106.079 -2.757 0.003 -0.003 0.115 H8B C5B #24 H10B 5 1 5 0 108.381 -0.455 0.001 0.000 0.115 H10B C5B #24 H8B 5 1 5 0 108.381 -0.455 0.002 0.000 0.115 H9B C5B #24 H10B 5 1 5 0 107.410 -1.426 0.003 -0.001 0.115 H10B C5B #24 H9B 5 1 5 0 107.410 -1.426 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.2417 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 P1 C3 C1B #18 20 26 1 20 -74.620 0.000 0.000 C1 P1 C1B C3 #5 20 26 20 1 75.355 0.000 0.000 C3 P1 C1B C1 #3 1 26 20 20 -84.746 0.000 0.000 C1 N1 C2 C5 #7 20 8 1 1 46.061 0.000 0.000 C1 N1 C5 C2 #4 20 8 1 1 -47.449 0.000 0.000 C2 N1 C5 C1 #3 1 8 1 20 46.417 0.000 0.000 C1 P1B C1B C3B #22 20 26 20 1 75.358 0.000 0.000 C1 P1B C3B C1B #18 20 26 1 20 -84.744 0.000 0.000 C1B P1B C3B C1 #3 20 26 1 20 74.622 0.000 0.000 C1B N1B C2B C5B #24 20 8 1 1 -46.059 0.000 0.000 C1B N1B C5B C2B #23 20 8 1 1 47.446 0.000 0.000 C2B N1B C5B C1B #18 1 8 1 20 -46.413 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #3 N1 #2 C2 26 20 8 1 5 -35.816 0.104 0.000 0.000 0.297 P1 C1 #3 N1 #2 C5 26 20 8 1 0 -163.661 0.060 0.000 0.000 0.350 P1 C1 #3 C4 #6 H5 26 20 1 5 0 50.436 0.021 0.000 0.000 0.350 P1 C1 #3 C4 #6 H6 26 20 1 5 0 -69.159 0.020 0.000 0.000 0.350 P1 C1 #3 C4 #6 H7 26 20 1 5 0 170.721 0.020 0.000 0.000 0.350 P1 C1 #3 P1B #19 C1B 26 20 26 20 4 0.000 0.376 0.000 0.000 0.376 P1 C1 #3 P1B #19 C3B 26 20 26 1 0 -90.815 0.196 0.000 0.000 0.376 P1 C3 #5 C2 #4 N1 26 1 1 8 5 -35.374 0.455 0.200 -0.800 1.500 P1 C3 #5 C2 #4 H1 26 1 1 5 0 -155.522 0.107 0.000 0.000 0.300 P1 C3 #5 C2 #4 H2 26 1 1 5 0 87.291 0.129 0.000 0.000 0.300 P1 C1B #18 P1B #19 C1 26 20 26 20 4 0.000 0.376 0.000 0.000 0.376 P1 C1B #18 P1B #19 C3B 26 20 26 1 0 104.495 0.317 0.000 0.000 0.376 P1 C1B #18 N1B #20 C2B 26 20 8 1 0 -66.440 0.010 0.000 0.000 0.350 P1 C1B #18 N1B #20 C5B 26 20 8 1 0 61.408 0.000 0.000 0.000 0.350 P1 C1B #18 C4B #21 H5B 26 20 1 5 0 60.139 0.000 0.000 0.000 0.350 P1 C1B #18 C4B #21 H6B 26 20 1 5 0 179.734 0.000 0.000 0.000 0.350 P1 C1B #18 C4B #21 H7B 26 20 1 5 0 -60.144 0.000 0.000 0.000 0.350 N1 C1 #3 P1 #1 C3 8 20 26 1 5 11.936 0.340 0.000 0.000 0.376 N1 C1 #3 P1 #1 C1B 8 20 26 20 0 116.434 0.373 0.000 0.000 0.376 N1 C1 #3 C4 #6 H5 8 20 1 5 0 165.976 0.045 0.000 0.000 0.350 N1 C1 #3 C4 #6 H6 8 20 1 5 0 46.380 0.043 0.000 0.000 0.350 N1 C1 #3 C4 #6 H7 8 20 1 5 0 -73.739 0.043 0.000 0.000 0.350 N1 C1 #3 P1B #19 C1B 8 20 26 20 0 -107.657 0.338 0.000 0.000 0.376 N1 C1 #3 P1B #19 C3B 8 20 26 1 0 161.528 0.081 0.000 0.000 0.376 N1 C2 #4 C3 #5 H3 8 1 1 5 0 80.999 -1.543 -0.744 -1.235 0.337 N1 C2 #4 C3 #5 H4 8 1 1 5 0 -160.022 -0.082 -0.744 -1.235 0.337 C1 P1 #1 C3 #5 C2 20 26 1 1 5 12.793 0.335 0.000 0.000 0.376 C1 P1 #1 C3 #5 H3 20 26 1 5 0 -104.841 0.383 0.000 0.000 0.450 C1 P1 #1 C3 #5 H4 20 26 1 5 0 136.752 0.369 0.000 0.000 0.450 C1 P1 #1 C1B #18 P1B 20 26 20 26 4 0.000 0.376 0.000 0.000 0.376 C1 P1 #1 C1B #18 N1B 20 26 20 8 0 107.658 0.338 0.000 0.000 0.376 C1 P1 #1 C1B #18 C4B 20 26 20 1 0 -120.385 0.376 0.000 0.000 0.376 C1 N1 #2 C2 #4 C3 20 8 1 1 5 47.837 0.029 0.000 0.000 0.297 C1 N1 #2 C2 #4 H1 20 8 1 5 0 167.079 0.040 0.000 -0.300 0.500 C1 N1 #2 C2 #4 H2 20 8 1 5 0 -74.251 -0.211 0.000 -0.300 0.500 C1 N1 #2 C5 #7 H8 20 8 1 5 0 -54.694 -0.190 0.000 -0.300 0.500 C1 N1 #2 C5 #7 H9 20 8 1 5 0 -172.004 0.016 0.000 -0.300 0.500 C1 N1 #2 C5 #7 H10 20 8 1 5 0 67.968 -0.236 0.000 -0.300 0.500 C1 P1B #19 C1B #18 N1B 20 26 20 8 0 -116.435 0.373 0.000 0.000 0.376 C1 P1B #19 C1B #18 C4B 20 26 20 1 0 124.596 0.371 0.000 0.000 0.376 C1 P1B #19 C3B #22 C2B 20 26 1 1 0 72.394 0.046 0.000 0.000 0.450 C1 P1B #19 C3B #22 H3B 20 26 1 5 0 -169.978 0.030 0.000 0.000 0.450 C1 P1B #19 C3B #22 H4B 20 26 1 5 0 -51.571 0.022 0.000 0.000 0.450 C2 N1 #2 C1 #3 C4 1 8 20 1 0 -157.319 0.110 0.000 0.000 0.350 C2 N1 #2 C1 #3 P1B 1 8 20 26 0 66.436 0.010 0.000 0.000 0.350 C2 N1 #2 C5 #7 H8 1 8 1 5 0 177.902 0.001 0.393 -0.385 0.562 C2 N1 #2 C5 #7 H9 1 8 1 5 0 60.592 0.001 0.393 -0.385 0.562 C2 N1 #2 C5 #7 H10 1 8 1 5 0 -59.436 0.011 0.393 -0.385 0.562 C2 C3 #5 P1 #1 C1B 1 1 26 20 0 -72.387 0.046 0.000 0.000 0.450 C3 P1 #1 C1 #3 C4 1 26 20 1 0 130.907 0.346 0.000 0.000 0.376 C3 P1 #1 C1 #3 P1B 1 26 20 26 0 -104.498 0.317 0.000 0.000 0.376 C3 P1 #1 C1B #18 P1B 1 26 20 26 0 90.813 0.196 0.000 0.000 0.376 C3 P1 #1 C1B #18 N1B 1 26 20 8 0 -161.529 0.081 0.000 0.000 0.376 C3 P1 #1 C1B #18 C4B 1 26 20 1 0 -29.573 0.192 0.000 0.000 0.376 C3 C2 #4 N1 #2 C5 1 1 8 1 0 176.898 0.004 -0.439 0.786 0.272 C4 C1 #3 P1 #1 C1B 1 20 26 20 0 -124.595 0.371 0.000 0.000 0.376 C4 C1 #3 N1 #2 C5 1 20 8 1 0 74.836 0.050 0.000 0.000 0.350 C4 C1 #3 P1B #19 C1B 1 20 26 20 0 120.385 0.376 0.000 0.000 0.376 C4 C1 #3 P1B #19 C3B 1 20 26 1 0 29.570 0.192 0.000 0.000 0.376 C5 N1 #2 C1 #3 P1B 1 8 20 26 0 -61.410 0.000 0.000 0.000 0.350 C5 N1 #2 C2 #4 H1 1 8 1 5 0 -63.860 -0.021 0.393 -0.385 0.562 C5 N1 #2 C2 #4 H2 1 8 1 5 0 54.811 0.063 0.393 -0.385 0.562 H1 C2 #4 C3 #5 H3 5 1 1 5 0 -39.149 -0.216 0.284 -1.386 0.314 H1 C2 #4 C3 #5 H4 5 1 1 5 0 79.831 -1.098 0.284 -1.386 0.314 H2 C2 #4 C3 #5 H3 5 1 1 5 0 -156.336 -0.105 0.284 -1.386 0.314 H2 C2 #4 C3 #5 H4 5 1 1 5 0 -37.356 -0.157 0.284 -1.386 0.314 H3 C3 #5 P1 #1 C1B 5 1 26 20 0 169.980 0.030 0.000 0.000 0.450 H4 C3 #5 P1 #1 C1B 5 1 26 20 0 51.572 0.022 0.000 0.000 0.450 H5 C4 #6 C1 #3 P1B 5 1 20 26 0 -60.137 0.000 0.000 0.000 0.350 H6 C4 #6 C1 #3 P1B 5 1 20 26 0 -179.733 0.000 0.000 0.000 0.350 H7 C4 #6 C1 #3 P1B 5 1 20 26 0 60.147 0.000 0.000 0.000 0.350 C1B P1 #1 C1 #3 P1B 20 26 20 26 4 0.000 0.376 0.000 0.000 0.376 C1B P1B #19 C3B #22 C2B 20 26 1 1 5 -12.785 0.335 0.000 0.000 0.376 C1B P1B #19 C3B #22 H3B 20 26 1 5 0 104.843 0.383 0.000 0.000 0.450 C1B P1B #19 C3B #22 H4B 20 26 1 5 0 -136.749 0.369 0.000 0.000 0.450 C1B N1B #20 C2B #23 C3B 20 8 1 1 5 -47.831 0.029 0.000 0.000 0.297 C1B N1B #20 C2B #23 H1B 20 8 1 5 0 -167.081 0.040 0.000 -0.300 0.500 C1B N1B #20 C2B #23 H2B 20 8 1 5 0 74.248 -0.211 0.000 -0.300 0.500 C1B N1B #20 C5B #24 H8B 20 8 1 5 0 54.693 -0.190 0.000 -0.300 0.500 C1B N1B #20 C5B #24 H9B 20 8 1 5 0 172.004 0.016 0.000 -0.300 0.500 C1B N1B #20 C5B #24 H10B 20 8 1 5 0 -67.968 -0.236 0.000 -0.300 0.500 P1B C1B #18 N1B #20 C2B 26 20 8 1 5 35.816 0.104 0.000 0.000 0.297 P1B C1B #18 N1B #20 C5B 26 20 8 1 0 163.664 0.060 0.000 0.000 0.350 P1B C1B #18 C4B #21 H5B 26 20 1 5 0 -50.439 0.021 0.000 0.000 0.350 P1B C1B #18 C4B #21 H6B 26 20 1 5 0 69.157 0.020 0.000 0.000 0.350 P1B C1B #18 C4B #21 H7B 26 20 1 5 0 -170.722 0.020 0.000 0.000 0.350 P1B C3B #22 C2B #23 N1B 26 1 1 8 5 35.365 0.456 0.200 -0.800 1.500 P1B C3B #22 C2B #23 H1B 26 1 1 5 0 155.523 0.107 0.000 0.000 0.300 P1B C3B #22 C2B #23 H2B 26 1 1 5 0 -87.295 0.129 0.000 0.000 0.300 N1B C1B #18 P1B #19 C3B 8 20 26 1 5 -11.940 0.340 0.000 0.000 0.376 N1B C1B #18 C4B #21 H5B 8 20 1 5 0 -165.976 0.045 0.000 0.000 0.350 N1B C1B #18 C4B #21 H6B 8 20 1 5 0 -46.380 0.043 0.000 0.000 0.350 N1B C1B #18 C4B #21 H7B 8 20 1 5 0 73.741 0.043 0.000 0.000 0.350 N1B C2B #23 C3B #22 H3B 8 1 1 5 0 -81.003 -1.543 -0.744 -1.235 0.337 N1B C2B #23 C3B #22 H4B 8 1 1 5 0 160.018 -0.083 -0.744 -1.235 0.337 C4B C1B #18 P1B #19 C3B 1 20 26 1 0 -130.909 0.346 0.000 0.000 0.376 C4B C1B #18 N1B #20 C2B 1 20 8 1 0 157.316 0.110 0.000 0.000 0.350 C4B C1B #18 N1B #20 C5B 1 20 8 1 0 -74.836 0.050 0.000 0.000 0.350 C3B C2B #23 N1B #20 C5B 1 1 8 1 0 -176.895 0.004 -0.439 0.786 0.272 C2B N1B #20 C5B #24 H8B 1 8 1 5 0 -177.898 0.001 0.393 -0.385 0.562 C2B N1B #20 C5B #24 H9B 1 8 1 5 0 -60.588 0.001 0.393 -0.385 0.562 C2B N1B #20 C5B #24 H10B 1 8 1 5 0 59.440 0.011 0.393 -0.385 0.562 C5B N1B #20 C2B #23 H1B 1 8 1 5 0 63.855 -0.021 0.393 -0.385 0.562 C5B N1B #20 C2B #23 H2B 1 8 1 5 0 -54.816 0.063 0.393 -0.385 0.562 H3B C3B #22 C2B #23 H1B 5 1 1 5 0 39.155 -0.216 0.284 -1.386 0.314 H3B C3B #22 C2B #23 H2B 5 1 1 5 0 156.337 -0.105 0.284 -1.386 0.314 H4B C3B #22 C2B #23 H1B 5 1 1 5 0 -79.824 -1.098 0.284 -1.386 0.314 H4B C3B #22 C2B #23 H2B 5 1 1 5 0 37.358 -0.157 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.7774 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -34.980 23.432 62.654 -39.222 -58.002 -0.410 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #6 C2 #4 3.745 -0.060 0.128 -0.188 0.000 3.938 0.068 C4 #6 C3 #5 3.943 -0.068 0.067 -0.134 0.000 3.938 0.068 C5 #7 P1 #1 4.069 -0.100 0.247 -0.348 -6.741 4.310 0.119 C5 #7 C3 #5 3.734 -0.059 0.133 -0.192 2.966 3.938 0.068 C5 #7 C4 #6 3.106 0.510 1.142 -0.632 0.000 3.938 0.068 H1 #8 P1 #1 3.658 -0.006 0.156 -0.161 0.000 4.087 0.039 H1 #8 C1 #3 3.388 -0.023 0.060 -0.083 0.000 3.599 0.028 H1 #8 C5 #7 2.722 0.391 0.734 -0.343 0.000 3.599 0.028 H2 #9 P1 #1 3.165 0.390 0.800 -0.410 0.000 4.087 0.039 H2 #9 C1 #3 2.831 0.221 0.487 -0.267 0.000 3.599 0.028 H2 #9 C5 #7 2.671 0.501 0.888 -0.387 0.000 3.599 0.028 H3 #10 N1 #2 2.825 0.299 0.600 -0.301 0.000 3.667 0.028 H3 #10 C1 #3 3.297 -0.015 0.084 -0.099 0.000 3.599 0.028 H3 #10 H1 #8 2.354 0.150 0.345 -0.195 0.000 2.970 0.022 H3 #10 H2 #9 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022 H4 #11 N1 #2 3.355 -0.015 0.084 -0.099 0.000 3.667 0.028 H4 #11 C1 #3 3.610 -0.028 0.027 -0.055 0.000 3.599 0.028 H4 #11 H1 #8 2.644 0.000 0.092 -0.092 0.000 2.970 0.022 H4 #11 H2 #9 2.414 0.096 0.262 -0.166 0.000 2.970 0.022 H5 #12 P1 #1 3.044 0.669 1.196 -0.528 0.000 4.087 0.039 H5 #12 N1 #2 3.432 -0.022 0.064 -0.086 0.000 3.667 0.028 H6 #13 P1 #1 3.189 0.349 0.741 -0.391 0.000 4.087 0.039 H6 #13 N1 #2 2.639 0.719 1.184 -0.465 0.000 3.667 0.028 H6 #13 C2 #4 3.882 -0.024 0.011 -0.034 0.000 3.599 0.028 H6 #13 C5 #7 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H7 #14 P1 #1 3.876 -0.034 0.077 -0.111 0.000 4.087 0.039 H7 #14 N1 #2 2.855 0.255 0.536 -0.281 0.000 3.667 0.028 H7 #14 C5 #7 2.945 0.109 0.316 -0.206 0.000 3.599 0.028 H8 #15 P1 #1 4.533 -0.030 0.010 -0.040 0.000 4.087 0.039 H8 #15 C1 #3 2.722 0.392 0.735 -0.343 0.000 3.599 0.028 H8 #15 C2 #4 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028 H8 #15 C4 #6 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H8 #15 H6 #13 3.034 -0.021 0.016 -0.038 0.000 2.970 0.022 H8 #15 H7 #14 2.291 0.228 0.460 -0.232 0.000 2.970 0.022 H9 #16 C1 #3 3.414 -0.025 0.055 -0.079 0.000 3.599 0.028 H9 #16 C2 #4 2.680 0.479 0.858 -0.378 0.000 3.599 0.028 H9 #16 H1 #8 2.515 0.037 0.165 -0.127 0.000 2.970 0.022 H9 #16 H2 #9 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022 H10 #17 P1 #1 4.400 -0.033 0.015 -0.048 0.000 4.087 0.039 H10 #17 C1 #3 2.846 0.202 0.459 -0.257 0.000 3.599 0.028 H10 #17 C2 #4 2.723 0.388 0.730 -0.342 0.000 3.599 0.028 H10 #17 C4 #6 3.691 -0.027 0.020 -0.048 0.000 3.599 0.028 H10 #17 H1 #8 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022 H10 #17 H2 #9 2.508 0.041 0.170 -0.130 0.000 2.970 0.022 C1B #18 N1 #2 3.531 0.006 0.313 -0.307 -23.753 3.984 0.070 C1B #18 C2 #4 3.385 0.072 0.435 -0.363 8.918 3.938 0.068 C1B #18 C4 #6 3.751 -0.061 0.126 -0.186 0.000 3.938 0.068 C1B #18 C5 #7 4.522 -0.044 0.011 -0.055 8.934 3.938 0.068 C1B #18 H2 #9 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 C1B #18 H3 #10 3.891 -0.023 0.010 -0.034 0.000 3.599 0.028 C1B #18 H4 #11 3.095 0.029 0.179 -0.150 0.000 3.599 0.028 C1B #18 H5 #12 3.744 -0.026 0.017 -0.043 0.000 3.599 0.028 P1B #19 C2 #4 3.270 1.596 3.025 -1.429 -8.364 4.310 0.119 P1B #19 C3 #5 3.646 0.215 0.924 -0.709 -4.644 4.310 0.119 P1B #19 C5 #7 3.269 1.599 3.029 -1.430 -8.365 4.310 0.119 P1B #19 H1 #8 4.312 -0.036 0.020 -0.055 0.000 4.087 0.039 P1B #19 H2 #9 2.977 0.881 1.489 -0.608 0.000 4.087 0.039 P1B #19 H4 #11 4.134 -0.039 0.034 -0.073 0.000 4.087 0.039 P1B #19 H5 #12 3.200 0.330 0.712 -0.382 0.000 4.087 0.039 P1B #19 H6 #13 3.894 -0.035 0.072 -0.107 0.000 4.087 0.039 P1B #19 H7 #14 3.186 0.355 0.748 -0.394 0.000 4.087 0.039 P1B #19 H8 #15 3.590 0.013 0.195 -0.182 0.000 4.087 0.039 P1B #19 H9 #16 4.293 -0.036 0.021 -0.057 0.000 4.087 0.039 P1B #19 H10 #17 2.948 0.987 1.634 -0.647 0.000 4.087 0.039 N1B #20 C1 #3 3.531 0.006 0.313 -0.307 -23.753 3.984 0.070 N1B #20 C3 #5 4.283 -0.060 0.027 -0.087 -7.191 3.984 0.070 N1B #20 C4 #6 4.291 -0.059 0.027 -0.086 0.000 3.984 0.070 N1B #20 H5 #12 3.897 -0.025 0.013 -0.037 0.000 3.667 0.028 C4B #21 N1 #2 4.291 -0.059 0.027 -0.086 0.000 3.984 0.070 C4B #21 C1 #3 3.751 -0.061 0.126 -0.186 0.000 3.938 0.068 C4B #21 C2 #4 3.636 -0.044 0.185 -0.228 0.000 3.938 0.068 C4B #21 C3 #5 3.213 0.281 0.790 -0.509 0.000 3.938 0.068 C4B #21 H2 #9 3.116 0.022 0.165 -0.143 0.000 3.599 0.028 C4B #21 H4 #11 2.849 0.199 0.454 -0.256 0.000 3.599 0.028 C3B #22 P1 #1 3.646 0.215 0.924 -0.709 -4.644 4.310 0.119 C3B #22 N1 #2 4.283 -0.060 0.027 -0.087 -7.191 3.984 0.070 C3B #22 C4 #6 3.213 0.281 0.790 -0.509 0.000 3.938 0.068 C3B #22 H5 #12 2.872 0.174 0.416 -0.243 0.000 3.599 0.028 C3B #22 H7 #14 3.359 -0.021 0.067 -0.088 0.000 3.599 0.028 C3B #22 C4B #21 3.943 -0.068 0.067 -0.134 0.000 3.938 0.068 C2B #23 P1 #1 3.270 1.596 3.025 -1.429 -8.364 4.310 0.119 C2B #23 C1 #3 3.386 0.072 0.434 -0.363 8.918 3.938 0.068 C2B #23 C4 #6 3.636 -0.044 0.185 -0.228 0.000 3.938 0.068 C2B #23 H5 #12 2.995 0.077 0.262 -0.185 0.000 3.599 0.028 C2B #23 C4B #21 3.745 -0.060 0.128 -0.188 0.000 3.938 0.068 C5B #24 P1 #1 3.269 1.599 3.029 -1.430 -8.365 4.310 0.119 C5B #24 C1 #3 4.522 -0.044 0.011 -0.055 8.934 3.938 0.068 C5B #24 P1B #19 4.069 -0.100 0.247 -0.348 -6.741 4.310 0.119 C5B #24 C4B #21 3.106 0.510 1.142 -0.632 0.000 3.938 0.068 C5B #24 C3B #22 3.734 -0.059 0.133 -0.192 2.966 3.938 0.068 H5B #25 P1 #1 3.200 0.330 0.712 -0.382 0.000 4.087 0.039 H5B #25 N1 #2 3.897 -0.025 0.013 -0.037 0.000 3.667 0.028 H5B #25 C1 #3 3.744 -0.026 0.017 -0.043 0.000 3.599 0.028 H5B #25 C2 #4 2.995 0.077 0.262 -0.185 0.000 3.599 0.028 H5B #25 C3 #5 2.872 0.174 0.416 -0.243 0.000 3.599 0.028 H5B #25 H2 #9 2.289 0.231 0.465 -0.234 0.000 2.970 0.022 H5B #25 H4 #11 2.431 0.084 0.243 -0.159 0.000 2.970 0.022 H5B #25 P1B #19 3.044 0.669 1.196 -0.528 0.000 4.087 0.039 H5B #25 N1B #20 3.432 -0.022 0.064 -0.086 0.000 3.667 0.028 H6B #26 P1 #1 3.894 -0.035 0.072 -0.107 0.000 4.087 0.039 H6B #26 P1B #19 3.189 0.349 0.741 -0.391 0.000 4.087 0.039 H6B #26 N1B #20 2.639 0.719 1.184 -0.465 0.000 3.667 0.028 H6B #26 C2B #23 3.882 -0.024 0.011 -0.034 0.000 3.599 0.028 H6B #26 C5B #24 3.366 -0.022 0.065 -0.087 0.000 3.599 0.028 H7B #27 P1 #1 3.186 0.355 0.749 -0.394 0.000 4.087 0.039 H7B #27 C3 #5 3.359 -0.021 0.067 -0.088 0.000 3.599 0.028 H7B #27 H4 #11 2.750 -0.015 0.057 -0.071 0.000 2.970 0.022 H7B #27 P1B #19 3.876 -0.034 0.076 -0.111 0.000 4.087 0.039 H7B #27 N1B #20 2.855 0.255 0.536 -0.281 0.000 3.667 0.028 H7B #27 C5B #24 2.945 0.109 0.316 -0.206 0.000 3.599 0.028 H3B #28 C1 #3 3.891 -0.023 0.010 -0.034 0.000 3.599 0.028 H3B #28 C1B #18 3.297 -0.015 0.084 -0.099 0.000 3.599 0.028 H3B #28 N1B #20 2.825 0.299 0.600 -0.301 0.000 3.667 0.028 H4B #29 P1 #1 4.134 -0.039 0.034 -0.073 0.000 4.087 0.039 H4B #29 C1 #3 3.095 0.029 0.179 -0.150 0.000 3.599 0.028 H4B #29 C4 #6 2.849 0.199 0.454 -0.256 0.000 3.599 0.028 H4B #29 H5 #12 2.431 0.084 0.243 -0.159 0.000 2.970 0.022 H4B #29 H7 #14 2.750 -0.015 0.057 -0.071 0.000 2.970 0.022 H4B #29 C1B #18 3.610 -0.028 0.027 -0.055 0.000 3.599 0.028 H4B #29 N1B #20 3.355 -0.015 0.084 -0.099 0.000 3.667 0.028 H1B #30 P1 #1 4.312 -0.036 0.020 -0.055 0.000 4.087 0.039 H1B #30 C1B #18 3.388 -0.023 0.060 -0.083 0.000 3.599 0.028 H1B #30 P1B #19 3.658 -0.006 0.156 -0.161 0.000 4.087 0.039 H1B #30 C5B #24 2.722 0.391 0.734 -0.343 0.000 3.599 0.028 H1B #30 H3B #28 2.354 0.150 0.345 -0.195 0.000 2.970 0.022 H1B #30 H4B #29 2.644 0.000 0.092 -0.092 0.000 2.970 0.022 H2B #31 P1 #1 2.977 0.881 1.489 -0.608 0.000 4.087 0.039 H2B #31 C1 #3 3.196 0.001 0.123 -0.122 0.000 3.599 0.028 H2B #31 C4 #6 3.116 0.022 0.165 -0.143 0.000 3.599 0.028 H2B #31 H5 #12 2.289 0.231 0.465 -0.234 0.000 2.970 0.022 H2B #31 C1B #18 2.831 0.221 0.487 -0.267 0.000 3.599 0.028 H2B #31 P1B #19 3.165 0.390 0.800 -0.410 0.000 4.087 0.039 H2B #31 C5B #24 2.671 0.501 0.888 -0.387 0.000 3.599 0.028 H2B #31 H3B #28 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022 H2B #31 H4B #29 2.414 0.096 0.262 -0.166 0.000 2.970 0.022 H8B #32 P1 #1 3.590 0.013 0.195 -0.182 0.000 4.087 0.039 H8B #32 C1B #18 2.722 0.392 0.735 -0.343 0.000 3.599 0.028 H8B #32 P1B #19 4.533 -0.030 0.010 -0.040 0.000 4.087 0.039 H8B #32 C4B #21 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H8B #32 C2B #23 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028 H8B #32 H6B #26 3.034 -0.021 0.016 -0.038 0.000 2.970 0.022 H8B #32 H7B #27 2.291 0.228 0.460 -0.232 0.000 2.970 0.022 H9B #33 P1 #1 4.293 -0.036 0.021 -0.057 0.000 4.087 0.039 H9B #33 C1B #18 3.414 -0.025 0.055 -0.079 0.000 3.599 0.028 H9B #33 C2B #23 2.680 0.479 0.858 -0.378 0.000 3.599 0.028 H9B #33 H1B #30 2.515 0.037 0.165 -0.127 0.000 2.970 0.022 H9B #33 H2B #31 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022 H10B #34 P1 #1 2.948 0.988 1.634 -0.647 0.000 4.087 0.039 H10B #34 C1B #18 2.846 0.202 0.459 -0.257 0.000 3.599 0.028 H10B #34 P1B #19 4.400 -0.033 0.015 -0.048 0.000 4.087 0.039 H10B #34 C4B #21 3.691 -0.027 0.020 -0.048 0.000 3.599 0.028 H10B #34 C2B #23 2.723 0.388 0.730 -0.342 0.000 3.599 0.028 H10B #34 H1B #30 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022 H10B #34 H2B #31 2.508 0.041 0.170 -0.130 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (1,2,4)TRIAZOLO(1,2-A)(1,2,4)TRIAZOLE-1,3,5,7(2H,6H)-TETRON 981051416 New Structure Name/Conformational Index: GOHVUU RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 CONN N2 #3 NC=O C2 #4 CONN N3 #5 NC=O C3 #6 CONN N4 #7 NC=O C4 #8 CONN O1 #9 O=CN O2 #10 O=CN O3 #11 O=CN O4 #12 O=CN H1 #13 HNCO H2 #14 HNCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 3 N2 #3 10 C2 #4 3 N3 #5 10 C3 #6 3 N4 #7 10 C4 #8 3 O1 #9 7 O2 #10 7 O3 #11 7 O4 #12 7 H1 #13 28 H2 #14 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 N3 #5 0.000 C3 #6 0.000 N4 #7 0.000 C4 #8 0.000 O1 #9 0.000 O2 #10 0.000 O3 #11 0.000 O4 #12 0.000 H1 #13 0.000 H2 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.120 C1 #2 0.690 N2 #3 -0.490 C2 #4 0.690 N3 #5 -0.120 C3 #6 0.690 N4 #7 -0.490 C4 #8 0.690 O1 #9 -0.570 O2 #10 -0.570 O3 #11 -0.570 O4 #12 -0.570 H1 #13 0.370 H2 #14 0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -157.88175 Bond Stretching 2.47662 Angle Bending 20.89411 Out-of-Plane Bending -6.48330 Stretch-Bend -4.65167 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 20.75917 Total Torsion 20.75917 Nonbonded vdW Repulsion 8.43429 vdW Attraction -7.60394 Net vdW 0.83034 Electrostatic -191.70703 RMS gradient = 4.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 3 0 1.400 1.369 0.031 0.373 5.829 N1 #1 N3 #5 10 10 0 1.433 1.374 0.059 0.887 3.977 N1 #1 C4 #8 10 3 0 1.400 1.369 0.031 0.376 5.829 C1 #2 N2 #3 3 10 0 1.370 1.369 0.001 0.000 5.829 C1 #2 O1 #9 3 7 0 1.219 1.222 -0.003 0.006 12.950 N2 #3 C2 #4 10 3 0 1.370 1.369 0.001 0.000 5.829 N2 #3 H1 #13 10 28 0 1.007 1.015 -0.008 0.035 6.663 C2 #4 N3 #5 3 10 0 1.400 1.369 0.031 0.374 5.829 C2 #4 O2 #10 3 7 0 1.220 1.222 -0.002 0.006 12.950 N3 #5 C3 #6 10 3 0 1.400 1.369 0.031 0.373 5.829 C3 #6 N4 #7 3 10 0 1.370 1.369 0.001 0.000 5.829 C3 #6 O3 #11 3 7 0 1.219 1.222 -0.003 0.006 12.950 N4 #7 C4 #8 10 3 0 1.370 1.369 0.001 0.000 5.829 N4 #7 H2 #14 10 28 0 1.007 1.015 -0.008 0.034 6.663 C4 #8 O4 #12 3 7 0 1.219 1.222 -0.003 0.006 12.950 TOTAL BOND STRAIN ENERGY = 2.4766 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 N3 3 10 10 0 106.850 115.377 -8.527 2.000 1.184 C1 N1 #1 C4 3 10 3 0 121.981 120.274 1.707 0.045 0.709 N3 N1 #1 C4 10 10 3 0 106.844 115.377 -8.533 2.003 1.184 N1 C1 #2 N2 10 3 10 0 107.770 114.923 -7.153 1.898 1.612 N1 C1 #2 O1 10 3 7 0 128.214 127.152 1.062 0.022 0.907 N2 C1 #2 O1 10 3 7 0 123.984 127.152 -3.168 0.204 0.907 C1 N2 #3 C2 3 10 3 0 110.032 120.274 -10.242 1.747 0.709 C1 N2 #3 H1 3 10 28 0 124.356 120.277 4.079 0.204 0.575 C2 N2 #3 H1 3 10 28 0 124.353 120.277 4.076 0.203 0.575 N2 C2 #4 N3 10 3 10 0 107.774 114.923 -7.149 1.896 1.612 N2 C2 #4 O2 10 3 7 0 123.988 127.152 -3.164 0.203 0.907 N3 C2 #4 O2 10 3 7 0 128.206 127.152 1.054 0.022 0.907 N1 N3 #5 C2 10 10 3 0 106.844 115.377 -8.533 2.003 1.184 N1 N3 #5 C3 10 10 3 0 106.850 115.377 -8.527 2.000 1.184 C2 N3 #5 C3 3 10 3 0 121.988 120.274 1.714 0.045 0.709 N3 C3 #6 N4 10 3 10 0 107.772 114.923 -7.151 1.897 1.612 N3 C3 #6 O3 10 3 7 0 128.212 127.152 1.060 0.022 0.907 N4 C3 #6 O3 10 3 7 0 123.984 127.152 -3.168 0.204 0.907 C3 N4 #7 C4 3 10 3 0 110.036 120.274 -10.238 1.746 0.709 C3 N4 #7 H2 3 10 28 0 124.352 120.277 4.075 0.203 0.575 C4 N4 #7 H2 3 10 28 0 124.354 120.277 4.077 0.204 0.575 N1 C4 #8 N4 10 3 10 0 107.769 114.923 -7.154 1.899 1.612 N1 C4 #8 O4 10 3 7 0 128.207 127.152 1.055 0.022 0.907 N4 C4 #8 O4 10 3 7 0 123.992 127.152 -3.160 0.203 0.907 TOTAL ANGLE STRAIN ENERGY = 20.8941 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 N3 3 10 10 0 106.850 -8.527 0.031 -0.198 0.300 N3 N1 #1 C1 10 10 3 0 106.850 -8.527 0.059 -0.379 0.300 C1 N1 #1 C4 3 10 3 0 121.981 1.707 0.031 -0.029 -0.219 C4 N1 #1 C1 3 10 3 0 121.981 1.707 0.031 -0.029 -0.219 N3 N1 #1 C4 10 10 3 0 106.844 -8.533 0.059 -0.379 0.300 C4 N1 #1 N3 3 10 10 0 106.844 -8.533 0.031 -0.199 0.300 N1 C1 #2 N2 10 3 10 0 107.770 -7.153 0.031 -0.580 1.050 N2 C1 #2 N1 10 3 10 0 107.770 -7.153 0.001 -0.013 1.050 N1 C1 #2 O1 10 3 7 0 128.214 1.062 0.031 0.029 0.353 O1 C1 #2 N1 7 3 10 0 128.214 1.062 -0.003 -0.005 0.771 N2 C1 #2 O1 10 3 7 0 123.984 -3.168 0.001 -0.002 0.353 O1 C1 #2 N2 7 3 10 0 123.984 -3.168 -0.003 0.016 0.771 C1 N2 #3 C2 3 10 3 0 110.032 -10.242 0.001 0.004 -0.219 C2 N2 #3 C1 3 10 3 0 110.032 -10.242 0.001 0.004 -0.219 C1 N2 #3 H1 3 10 28 0 124.356 4.079 0.001 0.001 0.137 H1 N2 #3 C1 28 10 3 0 124.356 4.079 -0.008 -0.006 0.066 C2 N2 #3 H1 3 10 28 0 124.353 4.076 0.001 0.001 0.137 H1 N2 #3 C2 28 10 3 0 124.353 4.076 -0.008 -0.006 0.066 N2 C2 #4 N3 10 3 10 0 107.774 -7.149 0.001 -0.012 1.050 N3 C2 #4 N2 10 3 10 0 107.774 -7.149 0.031 -0.581 1.050 N2 C2 #4 O2 10 3 7 0 123.988 -3.164 0.001 -0.002 0.353 O2 C2 #4 N2 7 3 10 0 123.988 -3.164 -0.002 0.015 0.771 N3 C2 #4 O2 10 3 7 0 128.206 1.054 0.031 0.029 0.353 O2 C2 #4 N3 7 3 10 0 128.206 1.054 -0.002 -0.005 0.771 N1 N3 #5 C2 10 10 3 0 106.844 -8.533 0.059 -0.379 0.300 C2 N3 #5 N1 3 10 10 0 106.844 -8.533 0.031 -0.198 0.300 N1 N3 #5 C3 10 10 3 0 106.850 -8.527 0.059 -0.379 0.300 C3 N3 #5 N1 3 10 10 0 106.850 -8.527 0.031 -0.198 0.300 C2 N3 #5 C3 3 10 3 0 121.988 1.714 0.031 -0.029 -0.219 C3 N3 #5 C2 3 10 3 0 121.988 1.714 0.031 -0.029 -0.219 N3 C3 #6 N4 10 3 10 0 107.772 -7.151 0.031 -0.580 1.050 N4 C3 #6 N3 10 3 10 0 107.772 -7.151 0.001 -0.012 1.050 N3 C3 #6 O3 10 3 7 0 128.212 1.060 0.031 0.029 0.353 O3 C3 #6 N3 7 3 10 0 128.212 1.060 -0.003 -0.005 0.771 N4 C3 #6 O3 10 3 7 0 123.984 -3.168 0.001 -0.002 0.353 O3 C3 #6 N4 7 3 10 0 123.984 -3.168 -0.003 0.015 0.771 C3 N4 #7 C4 3 10 3 0 110.036 -10.238 0.001 0.004 -0.219 C4 N4 #7 C3 3 10 3 0 110.036 -10.238 0.001 0.004 -0.219 C3 N4 #7 H2 3 10 28 0 124.352 4.075 0.001 0.001 0.137 H2 N4 #7 C3 28 10 3 0 124.352 4.075 -0.008 -0.006 0.066 C4 N4 #7 H2 3 10 28 0 124.354 4.077 0.001 0.001 0.137 H2 N4 #7 C4 28 10 3 0 124.354 4.077 -0.008 -0.006 0.066 N1 C4 #8 N4 10 3 10 0 107.769 -7.154 0.031 -0.583 1.050 N4 C4 #8 N1 10 3 10 0 107.769 -7.154 0.001 -0.012 1.050 N1 C4 #8 O4 10 3 7 0 128.207 1.055 0.031 0.029 0.353 O4 C4 #8 N1 7 3 10 0 128.207 1.055 -0.003 -0.005 0.771 N4 C4 #8 O4 10 3 7 0 123.992 -3.160 0.001 -0.002 0.353 O4 C4 #8 N4 7 3 10 0 123.992 -3.160 -0.003 0.016 0.771 TOTAL STRETCH-BEND STRAIN ENERGY = -4.6517 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 N3 C4 #8 3 10 10 3 -45.284 -0.899 -0.020 C1 N1 C4 N3 #5 3 10 3 10 53.301 -1.246 -0.020 N3 N1 C4 C1 #2 10 10 3 3 -45.282 -0.899 -0.020 N1 C1 N2 O1 #9 10 3 10 7 -1.589 0.006 0.113 N1 C1 O1 N2 #3 10 3 7 10 1.926 0.009 0.113 N2 C1 O1 N1 #1 10 3 7 10 -1.825 0.008 0.113 C1 N2 C2 H1 #13 3 10 3 28 10.186 -0.068 -0.030 C1 N2 H1 C2 #4 3 10 28 3 -11.610 -0.089 -0.030 C2 N2 H1 C1 #2 3 10 28 3 11.610 -0.089 -0.030 N2 C2 N3 O2 #10 10 3 10 7 -1.582 0.006 0.113 N2 C2 O2 N3 #5 10 3 7 10 1.816 0.008 0.113 N3 C2 O2 N2 #3 10 3 7 10 -1.917 0.009 0.113 N1 N3 C2 C3 #6 10 10 3 3 -45.274 -0.899 -0.020 N1 N3 C3 C2 #4 10 10 3 3 45.276 -0.899 -0.020 C2 N3 C3 N1 #1 3 10 3 10 -53.297 -1.245 -0.020 N3 C3 N4 O3 #11 10 3 10 7 -1.582 0.006 0.113 N3 C3 O3 N4 #7 10 3 7 10 1.917 0.009 0.113 N4 C3 O3 N3 #5 10 3 7 10 -1.817 0.008 0.113 C3 N4 C4 H2 #14 3 10 3 28 10.184 -0.068 -0.030 C3 N4 H2 C4 #8 3 10 28 3 -11.608 -0.089 -0.030 C4 N4 H2 C3 #6 3 10 28 3 11.608 -0.089 -0.030 N1 C4 N4 O4 #12 10 3 10 7 1.585 0.006 0.113 N1 C4 O4 N4 #7 10 3 7 10 -1.922 0.009 0.113 N4 C4 O4 N1 #1 10 3 7 10 1.821 0.008 0.113 TOTAL OUT-OF-PLANE STRAIN ENERGY = -6.4833 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 10 3 10 3 0 -8.566 0.133 0.000 6.000 0.000 N1 C1 #2 N2 #3 H1 10 3 10 28 0 -176.197 0.028 0.000 3.495 1.291 N1 N3 #5 C2 #4 N2 10 10 3 10 0 -5.113 0.048 0.000 6.000 0.000 N1 N3 #5 C2 #4 O2 10 10 3 7 0 176.900 0.018 0.000 6.000 0.000 N1 N3 #5 C3 #6 N4 10 10 3 10 0 5.115 0.048 0.000 6.000 0.000 N1 N3 #5 C3 #6 O3 10 10 3 7 0 -176.898 0.018 0.000 6.000 0.000 N1 C4 #8 N4 #7 C3 10 3 10 3 0 8.563 0.133 0.000 6.000 0.000 N1 C4 #8 N4 #7 H2 10 3 10 28 0 176.195 0.028 0.000 3.495 1.291 C1 N1 #1 N3 #5 C2 3 10 10 3 0 -0.007 0.000 0.000 0.000 0.000 C1 N1 #1 N3 #5 C3 3 10 10 3 0 132.061 0.000 0.000 0.000 0.000 C1 N1 #1 C4 #8 N4 3 10 3 10 0 -128.218 3.704 0.000 6.000 0.000 C1 N1 #1 C4 #8 O4 3 10 3 7 0 53.800 0.232 0.776 -0.585 -0.145 C1 N2 #3 C2 #4 N3 3 10 3 10 0 8.562 0.133 0.000 6.000 0.000 C1 N2 #3 C2 #4 O2 3 10 3 7 0 -173.345 -0.010 0.776 -0.585 -0.145 N2 C1 #2 N1 #1 N3 10 3 10 10 0 5.124 0.048 0.000 6.000 0.000 N2 C1 #2 N1 #1 C4 10 3 10 3 0 128.220 3.703 0.000 6.000 0.000 N2 C2 #4 N3 #5 C3 10 3 10 3 0 -128.217 3.704 0.000 6.000 0.000 C2 N2 #3 C1 #2 O1 3 10 3 7 0 173.350 -0.010 0.776 -0.585 -0.145 C2 N3 #5 N1 #1 C4 3 10 10 3 0 -132.066 0.000 0.000 0.000 0.000 C2 N3 #5 C3 #6 N4 3 10 3 10 0 128.217 3.704 0.000 6.000 0.000 C2 N3 #5 C3 #6 O3 3 10 3 7 0 -53.796 0.232 0.776 -0.585 -0.145 N3 N1 #1 C1 #2 O1 10 10 3 7 0 -176.899 0.018 0.000 6.000 0.000 N3 N1 #1 C4 #8 N4 10 10 3 10 0 -5.118 0.048 0.000 6.000 0.000 N3 N1 #1 C4 #8 O4 10 10 3 7 0 176.900 0.018 0.000 6.000 0.000 N3 C2 #4 N2 #3 H1 10 3 10 28 0 176.193 0.028 0.000 3.495 1.291 N3 C3 #6 N4 #7 C4 10 3 10 3 0 -8.562 0.133 0.000 6.000 0.000 N3 C3 #6 N4 #7 H2 10 3 10 28 0 -176.195 0.028 0.000 3.495 1.291 C3 N3 #5 N1 #1 C4 3 10 10 3 0 0.002 0.000 0.000 0.000 0.000 C3 N3 #5 C2 #4 O2 3 10 3 7 0 53.796 0.232 0.776 -0.585 -0.145 C3 N4 #7 C4 #8 O4 3 10 3 7 0 -173.350 -0.010 0.776 -0.585 -0.145 C4 N1 #1 C1 #2 O1 3 10 3 7 0 -53.802 0.232 0.776 -0.585 -0.145 C4 N4 #7 C3 #6 O3 3 10 3 7 0 173.346 -0.010 0.776 -0.585 -0.145 O1 C1 #2 N2 #3 H1 7 3 10 28 0 5.719 1.037 1.435 4.975 -0.454 O2 C2 #4 N2 #3 H1 7 3 10 28 0 -5.714 1.037 1.435 4.975 -0.454 O3 C3 #6 N4 #7 H2 7 3 10 28 0 5.713 1.037 1.435 4.975 -0.454 O4 C4 #8 N4 #7 H2 7 3 10 28 0 -5.717 1.037 1.435 4.975 -0.454 TOTAL TORSION STRAIN ENERGY = 20.7592 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -190.877 0.830 8.434 -7.604 -191.707 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #6 C1 #2 3.321 0.177 0.619 -0.442 35.171 3.984 0.068 C3 #6 N2 #3 3.402 0.061 0.422 -0.361 -24.390 3.938 0.070 N4 #7 C1 #2 3.402 0.061 0.422 -0.361 -24.390 3.938 0.070 N4 #7 N2 #3 3.962 -0.071 0.057 -0.128 19.872 3.890 0.072 N4 #7 C2 #4 3.402 0.061 0.422 -0.361 -24.390 3.938 0.070 C4 #8 N2 #3 3.403 0.061 0.422 -0.361 -24.389 3.938 0.070 C4 #8 C2 #4 3.321 0.177 0.619 -0.442 35.170 3.984 0.068 O1 #9 C2 #4 3.408 -0.020 0.236 -0.256 -28.325 3.776 0.066 O1 #9 N3 #5 3.468 -0.053 0.167 -0.220 4.843 3.717 0.070 O1 #9 N4 #7 4.241 -0.046 0.012 -0.059 21.616 3.717 0.070 O1 #9 C4 #8 3.061 0.308 0.822 -0.513 -31.488 3.776 0.066 O2 #10 N1 #1 3.468 -0.053 0.167 -0.220 4.843 3.717 0.070 O2 #10 C1 #2 3.408 -0.020 0.236 -0.256 -28.324 3.776 0.066 O2 #10 C3 #6 3.061 0.308 0.822 -0.513 -31.489 3.776 0.066 O2 #10 N4 #7 4.241 -0.046 0.012 -0.059 21.616 3.717 0.070 O3 #11 N1 #1 3.468 -0.053 0.167 -0.220 4.843 3.717 0.070 O3 #11 N2 #3 4.241 -0.046 0.012 -0.059 21.616 3.717 0.070 O3 #11 C2 #4 3.061 0.308 0.822 -0.513 -31.488 3.776 0.066 O3 #11 C4 #8 3.408 -0.020 0.236 -0.256 -28.325 3.776 0.066 O3 #11 O2 #10 3.219 -0.047 0.213 -0.260 33.005 3.493 0.076 O4 #12 C1 #2 3.061 0.308 0.822 -0.514 -31.489 3.776 0.066 O4 #12 N2 #3 4.241 -0.046 0.012 -0.059 21.616 3.717 0.070 O4 #12 N3 #5 3.468 -0.052 0.167 -0.220 4.843 3.717 0.070 O4 #12 C3 #6 3.408 -0.020 0.236 -0.256 -28.325 3.776 0.066 O4 #12 O1 #9 3.219 -0.047 0.213 -0.260 33.006 3.493 0.076 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRANS-4-CHLORO-2,4,6-TRIS(TRICHLOROMETHYL)-1-OXA-3,5-DITHIA 981051416 New Structure Name/Conformational Index: GOJCIR RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 4 PI PAIR ON O OR S 6 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR C1 #2 CR H1 #3 HC S1 #4 S C2 #5 CR S2 #6 S C3 #7 CR H2 #8 HC C4 #9 CR CL1 #10 CL CL2 #11 CL CL3 #12 CL CL4 #13 CL C5 #14 CR CL5 #15 CL CL6 #16 CL CL7 #17 CL C6 #18 CR CL8 #19 CL CL9 #20 CL CL10 #21 CL OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C1 #2 1 H1 #3 5 S1 #4 15 C2 #5 1 S2 #6 15 C3 #7 1 H2 #8 5 C4 #9 1 CL1 #10 12 CL2 #11 12 CL3 #12 12 CL4 #13 12 C5 #14 1 CL5 #15 12 CL6 #16 12 CL7 #17 12 C6 #18 1 CL8 #19 12 CL9 #20 12 CL10 #21 12 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 H1 #3 0.000 S1 #4 0.000 C2 #5 0.000 S2 #6 0.000 C3 #7 0.000 H2 #8 0.000 C4 #9 0.000 CL1 #10 0.000 CL2 #11 0.000 CL3 #12 0.000 CL4 #13 0.000 C5 #14 0.000 CL5 #15 0.000 CL6 #16 0.000 CL7 #17 0.000 C6 #18 0.000 CL8 #19 0.000 CL9 #20 0.000 CL10 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.560 C1 #2 0.510 H1 #3 0.000 S1 #4 -0.460 C2 #5 0.750 S2 #6 -0.460 C3 #7 0.510 H2 #8 0.000 C4 #9 0.870 CL1 #10 -0.290 CL2 #11 -0.290 CL3 #12 -0.290 CL4 #13 -0.290 C5 #14 0.870 CL5 #15 -0.290 CL6 #16 -0.290 CL7 #17 -0.290 C6 #18 0.870 CL8 #19 -0.290 CL9 #20 -0.290 CL10 #21 -0.290 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 130.47051 Bond Stretching 8.79937 Angle Bending 12.85171 Out-of-Plane Bending 0.00000 Stretch-Bend -1.39568 Bond Torsion Rotatable Bonds 0.31680 Ring Bonds 5.03889 Total Torsion 5.35570 Nonbonded vdW Repulsion 66.64432 vdW Attraction -45.04379 Net vdW 21.60053 Electrostatic 83.25888 RMS gradient = 2.08E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 6 1 0 1.438 1.418 0.020 0.134 5.047 O1 #1 C3 #7 6 1 0 1.437 1.418 0.019 0.124 5.047 C1 #2 H1 #3 1 5 0 1.097 1.093 0.004 0.005 4.766 C1 #2 S1 #4 1 15 0 1.835 1.805 0.030 0.178 2.893 C1 #2 C4 #9 1 1 0 1.574 1.508 0.066 1.167 4.258 S1 #4 C2 #5 15 1 0 1.865 1.805 0.060 0.657 2.893 C2 #5 S2 #6 1 15 0 1.870 1.805 0.065 0.778 2.893 C2 #5 CL4 #13 1 12 0 1.835 1.773 0.062 0.723 2.974 C2 #5 C5 #14 1 1 0 1.590 1.508 0.082 1.749 4.258 S2 #6 C3 #7 15 1 0 1.836 1.805 0.031 0.193 2.893 C3 #7 H2 #8 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #7 C6 #18 1 1 0 1.575 1.508 0.067 1.206 4.258 C4 #9 CL1 #10 1 12 0 1.797 1.773 0.024 0.119 2.974 C4 #9 CL2 #11 1 12 0 1.805 1.773 0.032 0.206 2.974 C4 #9 CL3 #12 1 12 0 1.799 1.773 0.026 0.138 2.974 C5 #14 CL5 #15 1 12 0 1.812 1.773 0.039 0.295 2.974 C5 #14 CL6 #16 1 12 0 1.813 1.773 0.040 0.310 2.974 C5 #14 CL7 #17 1 12 0 1.816 1.773 0.043 0.358 2.974 C6 #18 CL8 #19 1 12 0 1.796 1.773 0.023 0.104 2.974 C6 #18 CL9 #20 1 12 0 1.805 1.773 0.032 0.204 2.974 C6 #18 CL10 #21 1 12 0 1.800 1.773 0.027 0.147 2.974 TOTAL BOND STRAIN ENERGY = 8.7994 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C3 1 6 1 0 118.227 106.926 11.301 3.087 1.197 O1 C1 #2 H1 6 1 5 0 107.482 108.577 -1.095 0.021 0.781 O1 C1 #2 S1 6 1 15 0 111.350 112.012 -0.662 0.012 1.273 O1 C1 #2 C4 6 1 1 0 109.840 108.133 1.707 0.063 0.992 H1 C1 #2 S1 5 1 15 0 108.015 109.609 -1.594 0.032 0.576 H1 C1 #2 C4 5 1 1 0 105.839 110.549 -4.710 0.320 0.636 S1 C1 #2 C4 15 1 1 0 113.951 107.397 6.554 0.668 0.743 C1 S1 #4 C2 1 15 1 0 99.134 97.335 1.799 0.116 1.654 S1 C2 #5 S2 15 1 15 0 111.297 111.896 -0.599 0.009 1.147 S1 C2 #5 CL4 15 1 12 0 104.787 111.064 -6.277 1.033 1.146 S1 C2 #5 C5 15 1 1 0 112.675 107.397 5.278 0.437 0.743 S2 C2 #5 CL4 15 1 12 0 104.506 111.064 -6.558 1.130 1.146 S2 C2 #5 C5 15 1 1 0 112.912 107.397 5.515 0.476 0.743 CL4 C2 #5 C5 12 1 1 0 110.019 108.679 1.340 0.041 1.056 C2 S2 #6 C3 1 15 1 0 100.235 97.335 2.900 0.299 1.654 O1 C3 #7 S2 6 1 15 0 111.485 112.012 -0.527 0.008 1.273 O1 C3 #7 H2 6 1 5 0 107.597 108.577 -0.980 0.017 0.781 O1 C3 #7 C6 6 1 1 0 109.772 108.133 1.639 0.058 0.992 S2 C3 #7 H2 15 1 5 0 108.092 109.609 -1.517 0.029 0.576 S2 C3 #7 C6 15 1 1 0 113.810 107.397 6.413 0.640 0.743 H2 C3 #7 C6 5 1 1 0 105.726 110.549 -4.823 0.335 0.636 C1 C4 #9 CL1 1 1 12 0 111.746 108.679 3.067 0.213 1.056 C1 C4 #9 CL2 1 1 12 0 109.833 108.679 1.154 0.031 1.056 C1 C4 #9 CL3 1 1 12 0 111.496 108.679 2.817 0.180 1.056 CL1 C4 #9 CL2 12 1 12 0 107.732 110.422 -2.690 0.177 1.096 CL1 C4 #9 CL3 12 1 12 0 108.843 110.422 -1.579 0.061 1.096 CL2 C4 #9 CL3 12 1 12 0 107.007 110.422 -3.415 0.287 1.096 C2 C5 #14 CL5 1 1 12 0 112.843 108.679 4.164 0.390 1.056 C2 C5 #14 CL6 1 1 12 0 112.690 108.679 4.011 0.362 1.056 C2 C5 #14 CL7 1 1 12 0 111.608 108.679 2.929 0.194 1.056 CL5 C5 #14 CL6 12 1 12 0 106.408 110.422 -4.014 0.398 1.096 CL5 C5 #14 CL7 12 1 12 0 106.539 110.422 -3.883 0.372 1.096 CL6 C5 #14 CL7 12 1 12 0 106.284 110.422 -4.138 0.423 1.096 C3 C6 #18 CL8 1 1 12 0 111.929 108.679 3.250 0.239 1.056 C3 C6 #18 CL9 1 1 12 0 109.771 108.679 1.092 0.027 1.056 C3 C6 #18 CL10 1 1 12 0 111.261 108.679 2.582 0.152 1.056 CL8 C6 #18 CL9 12 1 12 0 107.832 110.422 -2.590 0.164 1.096 CL8 C6 #18 CL10 12 1 12 0 108.912 110.422 -1.510 0.055 1.096 CL9 C6 #18 CL10 12 1 12 0 106.953 110.422 -3.469 0.296 1.096 TOTAL ANGLE STRAIN ENERGY = 12.8517 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C3 1 6 1 0 118.227 11.301 0.020 0.172 0.309 C3 O1 #1 C1 1 6 1 0 118.227 11.301 0.019 0.165 0.309 O1 C1 #2 H1 6 1 5 0 107.482 -1.095 0.020 -0.023 0.436 H1 C1 #2 O1 5 1 6 0 107.482 -1.095 0.004 0.000 0.013 O1 C1 #2 S1 6 1 15 0 111.350 -0.662 0.020 -0.010 0.300 S1 C1 #2 O1 15 1 6 0 111.350 -0.662 0.030 -0.025 0.500 O1 C1 #2 C4 6 1 1 0 109.840 1.707 0.020 0.035 0.417 C4 C1 #2 O1 1 1 6 0 109.840 1.707 0.066 0.049 0.173 H1 C1 #2 S1 5 1 15 0 108.015 -1.594 0.004 0.000 0.018 S1 C1 #2 H1 15 1 5 0 108.015 -1.594 0.030 -0.031 0.255 H1 C1 #2 C4 5 1 1 0 105.839 -4.710 0.004 -0.003 0.070 C4 C1 #2 H1 1 1 5 0 105.839 -4.710 0.066 -0.177 0.227 S1 C1 #2 C4 15 1 1 0 113.951 6.554 0.030 0.108 0.217 C4 C1 #2 S1 1 1 15 0 113.951 6.554 0.066 0.151 0.139 C1 S1 #4 C2 1 15 1 0 99.134 1.799 0.030 0.017 0.125 C2 S1 #4 C1 1 15 1 0 99.134 1.799 0.060 0.034 0.125 S1 C2 #5 S2 15 1 15 0 111.297 -0.599 0.060 -0.045 0.500 S2 C2 #5 S1 15 1 15 0 111.297 -0.599 0.065 -0.049 0.500 S1 C2 #5 CL4 15 1 12 0 104.787 -6.277 0.060 -0.470 0.500 CL4 C2 #5 S1 12 1 15 0 104.787 -6.277 0.062 -0.487 0.500 S1 C2 #5 C5 15 1 1 0 112.675 5.278 0.060 0.171 0.217 C5 C2 #5 S1 1 1 15 0 112.675 5.278 0.082 0.151 0.139 S2 C2 #5 CL4 15 1 12 0 104.506 -6.558 0.065 -0.537 0.500 CL4 C2 #5 S2 12 1 15 0 104.506 -6.558 0.062 -0.509 0.500 S2 C2 #5 C5 15 1 1 0 112.912 5.515 0.065 0.196 0.217 C5 C2 #5 S2 1 1 15 0 112.912 5.515 0.082 0.158 0.139 CL4 C2 #5 C5 12 1 1 0 110.019 1.340 0.062 0.080 0.386 C5 C2 #5 CL4 1 1 12 0 110.019 1.340 0.082 0.048 0.176 C2 S2 #6 C3 1 15 1 0 100.235 2.900 0.065 0.059 0.125 C3 S2 #6 C2 1 15 1 0 100.235 2.900 0.031 0.029 0.125 O1 C3 #7 S2 6 1 15 0 111.485 -0.527 0.019 -0.007 0.300 S2 C3 #7 O1 15 1 6 0 111.485 -0.527 0.031 -0.021 0.500 O1 C3 #7 H2 6 1 5 0 107.597 -0.980 0.019 -0.020 0.436 H2 C3 #7 O1 5 1 6 0 107.597 -0.980 0.003 0.000 0.013 O1 C3 #7 C6 6 1 1 0 109.772 1.639 0.019 0.032 0.417 C6 C3 #7 O1 1 1 6 0 109.772 1.639 0.067 0.048 0.173 S2 C3 #7 H2 15 1 5 0 108.092 -1.517 0.031 -0.031 0.255 H2 C3 #7 S2 5 1 15 0 108.092 -1.517 0.003 0.000 0.018 S2 C3 #7 C6 15 1 1 0 113.810 6.413 0.031 0.110 0.217 C6 C3 #7 S2 1 1 15 0 113.810 6.413 0.067 0.150 0.139 H2 C3 #7 C6 5 1 1 0 105.726 -4.823 0.003 -0.002 0.070 C6 C3 #7 H2 1 1 5 0 105.726 -4.823 0.067 -0.184 0.227 C1 C4 #9 CL1 1 1 12 0 111.746 3.067 0.066 0.089 0.176 CL1 C4 #9 C1 12 1 1 0 111.746 3.067 0.024 0.072 0.386 C1 C4 #9 CL2 1 1 12 0 109.833 1.154 0.066 0.034 0.176 CL2 C4 #9 C1 12 1 1 0 109.833 1.154 0.032 0.036 0.386 C1 C4 #9 CL3 1 1 12 0 111.496 2.817 0.066 0.082 0.176 CL3 C4 #9 C1 12 1 1 0 111.496 2.817 0.026 0.071 0.386 CL1 C4 #9 CL2 12 1 12 0 107.732 -2.690 0.024 -0.083 0.508 CL2 C4 #9 CL1 12 1 12 0 107.732 -2.690 0.032 -0.110 0.508 CL1 C4 #9 CL3 12 1 12 0 108.843 -1.579 0.024 -0.049 0.508 CL3 C4 #9 CL1 12 1 12 0 108.843 -1.579 0.026 -0.053 0.508 CL2 C4 #9 CL3 12 1 12 0 107.007 -3.415 0.032 -0.140 0.508 CL3 C4 #9 CL2 12 1 12 0 107.007 -3.415 0.026 -0.114 0.508 C2 C5 #14 CL5 1 1 12 0 112.843 4.164 0.082 0.151 0.176 CL5 C5 #14 C2 12 1 1 0 112.843 4.164 0.039 0.156 0.386 C2 C5 #14 CL6 1 1 12 0 112.690 4.011 0.082 0.145 0.176 CL6 C5 #14 C2 12 1 1 0 112.690 4.011 0.040 0.154 0.386 C2 C5 #14 CL7 1 1 12 0 111.608 2.929 0.082 0.106 0.176 CL7 C5 #14 C2 12 1 1 0 111.608 2.929 0.043 0.121 0.386 CL5 C5 #14 CL6 12 1 12 0 106.408 -4.014 0.039 -0.198 0.508 CL6 C5 #14 CL5 12 1 12 0 106.408 -4.014 0.040 -0.203 0.508 CL5 C5 #14 CL7 12 1 12 0 106.539 -3.883 0.039 -0.191 0.508 CL7 C5 #14 CL5 12 1 12 0 106.539 -3.883 0.043 -0.211 0.508 CL6 C5 #14 CL7 12 1 12 0 106.284 -4.138 0.040 -0.209 0.508 CL7 C5 #14 CL6 12 1 12 0 106.284 -4.138 0.043 -0.225 0.508 C3 C6 #18 CL8 1 1 12 0 111.929 3.250 0.067 0.096 0.176 CL8 C6 #18 C3 12 1 1 0 111.929 3.250 0.023 0.071 0.386 C3 C6 #18 CL9 1 1 12 0 109.771 1.092 0.067 0.032 0.176 CL9 C6 #18 C3 12 1 1 0 109.771 1.092 0.032 0.034 0.386 C3 C6 #18 CL10 1 1 12 0 111.261 2.582 0.067 0.077 0.176 CL10 C6 #18 C3 12 1 1 0 111.261 2.582 0.027 0.067 0.386 CL8 C6 #18 CL9 12 1 12 0 107.832 -2.590 0.023 -0.075 0.508 CL9 C6 #18 CL8 12 1 12 0 107.832 -2.590 0.032 -0.105 0.508 CL8 C6 #18 CL10 12 1 12 0 108.912 -1.510 0.023 -0.044 0.508 CL10 C6 #18 CL8 12 1 12 0 108.912 -1.510 0.027 -0.052 0.508 CL9 C6 #18 CL10 12 1 12 0 106.953 -3.469 0.032 -0.141 0.508 CL10 C6 #18 CL9 12 1 12 0 106.953 -3.469 0.027 -0.119 0.508 TOTAL STRETCH-BEND STRAIN ENERGY = -1.3957 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 S1 #4 C2 6 1 15 1 0 73.027 0.045 0.000 0.000 0.400 O1 C1 #2 C4 #9 CL1 6 1 1 12 0 62.558 0.001 0.000 0.000 0.300 O1 C1 #2 C4 #9 CL2 6 1 1 12 0 -56.943 0.002 0.000 0.000 0.300 O1 C1 #2 C4 #9 CL3 6 1 1 12 0 -175.383 0.004 0.000 0.000 0.300 O1 C3 #7 S2 #6 C2 6 1 15 1 0 70.427 0.029 0.000 0.000 0.400 O1 C3 #7 C6 #18 CL8 6 1 1 12 0 62.623 0.001 0.000 0.000 0.300 O1 C3 #7 C6 #18 CL9 6 1 1 12 0 -57.079 0.002 0.000 0.000 0.300 O1 C3 #7 C6 #18 CL10 6 1 1 12 0 -175.266 0.005 0.000 0.000 0.300 C1 O1 #1 C3 #7 S2 1 6 1 15 0 -39.831 0.051 0.000 0.000 0.200 C1 O1 #1 C3 #7 H2 1 6 1 5 0 78.525 0.773 0.571 0.319 0.570 C1 O1 #1 C3 #7 C6 1 6 1 1 0 -166.882 0.116 -0.681 0.755 0.755 C1 S1 #4 C2 #5 S2 1 15 1 15 0 -31.629 0.183 0.000 0.000 0.400 C1 S1 #4 C2 #5 CL4 1 15 1 12 0 80.763 0.107 0.000 0.000 0.400 C1 S1 #4 C2 #5 C5 1 15 1 1 0 -159.633 0.091 -1.047 0.170 0.398 H1 C1 #2 O1 #1 C3 5 1 6 1 0 81.354 0.801 0.571 0.319 0.570 H1 C1 #2 S1 #4 C2 5 1 15 1 0 -44.767 0.930 1.143 -0.231 0.447 H1 C1 #2 C4 #9 CL1 5 1 1 12 0 178.300 0.000 0.678 -0.602 0.398 H1 C1 #2 C4 #9 CL2 5 1 1 12 0 58.800 0.075 0.678 -0.602 0.398 H1 C1 #2 C4 #9 CL3 5 1 1 12 0 -59.640 0.062 0.678 -0.602 0.398 S1 C1 #2 O1 #1 C3 15 1 6 1 0 -36.762 0.065 0.000 0.000 0.200 S1 C1 #2 C4 #9 CL1 15 1 1 12 0 -63.159 0.002 0.000 0.000 0.300 S1 C1 #2 C4 #9 CL2 15 1 1 12 0 177.340 0.001 0.000 0.000 0.300 S1 C1 #2 C4 #9 CL3 15 1 1 12 0 58.901 0.000 0.000 0.000 0.300 S1 C2 #5 S2 #6 C3 15 1 15 1 0 -24.200 0.260 0.000 0.000 0.400 S1 C2 #5 C5 #14 CL5 15 1 1 12 0 -56.248 0.003 0.000 0.000 0.300 S1 C2 #5 C5 #14 CL6 15 1 1 12 0 -176.803 0.002 0.000 0.000 0.300 S1 C2 #5 C5 #14 CL7 15 1 1 12 0 63.692 0.003 0.000 0.000 0.300 C2 S1 #4 C1 #2 C4 1 15 1 1 0 -162.058 0.072 -1.047 0.170 0.398 C2 S2 #6 C3 #7 H2 1 15 1 5 0 -47.632 0.876 1.143 -0.231 0.447 C2 S2 #6 C3 #7 C6 1 15 1 1 0 -164.750 0.053 -1.047 0.170 0.398 S2 C2 #5 C5 #14 CL5 15 1 1 12 0 176.601 0.002 0.000 0.000 0.300 S2 C2 #5 C5 #14 CL6 15 1 1 12 0 56.046 0.003 0.000 0.000 0.300 S2 C2 #5 C5 #14 CL7 15 1 1 12 0 -63.459 0.002 0.000 0.000 0.300 S2 C3 #7 C6 #18 CL8 15 1 1 12 0 -63.111 0.002 0.000 0.000 0.300 S2 C3 #7 C6 #18 CL9 15 1 1 12 0 177.186 0.002 0.000 0.000 0.300 S2 C3 #7 C6 #18 CL10 15 1 1 12 0 59.000 0.000 0.000 0.000 0.300 C3 O1 #1 C1 #2 C4 1 6 1 1 0 -163.947 0.170 -0.681 0.755 0.755 C3 S2 #6 C2 #5 CL4 1 15 1 12 0 -136.770 0.328 0.000 0.000 0.400 C3 S2 #6 C2 #5 C5 1 15 1 1 0 103.676 0.090 -1.047 0.170 0.398 H2 C3 #7 C6 #18 CL8 5 1 1 12 0 178.407 0.000 0.678 -0.602 0.398 H2 C3 #7 C6 #18 CL9 5 1 1 12 0 58.704 0.076 0.678 -0.602 0.398 H2 C3 #7 C6 #18 CL10 5 1 1 12 0 -59.482 0.064 0.678 -0.602 0.398 CL4 C2 #5 C5 #14 CL5 12 1 1 12 0 60.279 0.000 0.000 0.000 0.893 CL4 C2 #5 C5 #14 CL6 12 1 1 12 0 -60.276 0.000 0.000 0.000 0.893 CL4 C2 #5 C5 #14 CL7 12 1 1 12 0 -179.781 0.000 0.000 0.000 0.893 TOTAL TORSION STRAIN ENERGY = 5.3557 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 105.176 21.601 66.644 -45.044 83.259 0.317 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 O1 #1 3.285 0.040 0.373 -0.334 -31.368 3.771 0.068 C2 #5 H1 #3 2.802 0.258 0.542 -0.284 0.000 3.599 0.028 S2 #6 C1 #2 2.997 3.471 5.672 -2.202 -19.177 4.180 0.128 S2 #6 H1 #3 2.825 1.164 1.915 -0.750 0.000 3.929 0.044 C3 #7 H1 #3 2.878 0.168 0.407 -0.239 0.000 3.599 0.028 C3 #7 S1 #4 2.969 3.859 6.195 -2.336 -19.354 4.180 0.128 H2 #8 C1 #2 2.857 0.190 0.441 -0.251 0.000 3.599 0.028 H2 #8 S1 #4 2.774 1.435 2.278 -0.844 0.000 3.929 0.044 H2 #8 C2 #5 2.861 0.186 0.435 -0.249 0.000 3.599 0.028 C4 #9 C2 #5 4.262 -0.056 0.024 -0.081 37.683 3.938 0.068 C4 #9 S2 #6 4.558 -0.104 0.042 -0.145 -28.841 4.180 0.128 C4 #9 C3 #7 3.798 -0.064 0.107 -0.172 28.716 3.938 0.068 CL1 #10 O1 #1 3.158 0.534 1.514 -0.981 12.607 3.866 0.132 CL1 #10 H1 #3 3.724 -0.052 0.051 -0.103 0.000 3.713 0.053 CL1 #10 S1 #4 3.461 1.093 3.083 -1.990 9.463 4.240 0.266 CL1 #10 C3 #7 4.332 -0.115 0.051 -0.166 -11.208 4.017 0.136 CL2 #11 O1 #1 3.059 0.942 2.146 -1.204 13.009 3.866 0.132 CL2 #11 H1 #3 2.884 0.501 1.041 -0.540 0.000 3.713 0.053 CL2 #11 S1 #4 4.470 -0.242 0.135 -0.377 7.351 4.240 0.266 CL2 #11 S2 #6 5.292 -0.109 0.014 -0.124 8.293 4.240 0.266 CL2 #11 C3 #7 4.468 -0.101 0.034 -0.135 -10.870 4.017 0.136 CL3 #12 O1 #1 4.068 -0.121 0.068 -0.189 9.822 3.866 0.132 CL3 #12 H1 #3 2.923 0.408 0.904 -0.496 0.000 3.713 0.053 CL3 #12 S1 #4 3.403 1.493 3.710 -2.217 9.620 4.240 0.266 CL3 #12 C2 #5 4.792 -0.072 0.013 -0.085 -14.915 4.017 0.136 CL4 #13 O1 #1 4.360 -0.092 0.027 -0.120 12.227 3.866 0.132 CL4 #13 C1 #2 3.505 0.072 0.732 -0.661 -10.362 4.017 0.136 CL4 #13 H1 #3 2.957 0.338 0.799 -0.461 0.000 3.713 0.053 CL4 #13 C3 #7 4.261 -0.121 0.063 -0.185 -8.545 4.017 0.136 CL4 #13 C4 #9 4.701 -0.079 0.017 -0.097 -17.636 4.017 0.136 CL4 #13 CL3 #12 4.667 -0.183 0.049 -0.232 5.921 4.089 0.276 C5 #14 C1 #2 4.253 -0.057 0.025 -0.082 25.683 3.938 0.068 C5 #14 C3 #7 3.820 -0.066 0.100 -0.165 28.558 3.938 0.068 C5 #14 H2 #8 3.468 -0.027 0.045 -0.071 0.000 3.599 0.028 CL5 #15 S1 #4 3.410 1.444 3.634 -2.191 9.603 4.240 0.266 CL5 #15 S2 #6 4.541 -0.230 0.109 -0.339 7.236 4.240 0.266 CL5 #15 CL4 #13 3.382 0.861 2.757 -1.896 6.103 4.089 0.276 CL6 #16 S1 #4 4.533 -0.231 0.112 -0.343 7.249 4.240 0.266 CL6 #16 S2 #6 3.413 1.419 3.597 -2.177 9.594 4.240 0.266 CL6 #16 C3 #7 4.821 -0.069 0.012 -0.082 -10.082 4.017 0.136 CL6 #16 CL4 #13 3.379 0.878 2.784 -1.907 6.108 4.089 0.276 CL7 #17 O1 #1 4.666 -0.065 0.011 -0.076 11.434 3.866 0.132 CL7 #17 C1 #2 4.776 -0.073 0.014 -0.087 -10.177 4.017 0.136 CL7 #17 S1 #4 3.478 0.989 2.916 -1.927 9.416 4.240 0.266 CL7 #17 S2 #6 3.484 0.957 2.864 -1.907 9.401 4.240 0.266 CL7 #17 C3 #7 3.685 -0.076 0.401 -0.478 -13.151 4.017 0.136 CL7 #17 H2 #8 2.916 0.423 0.926 -0.503 0.000 3.713 0.053 CL7 #17 CL4 #13 4.469 -0.221 0.087 -0.308 4.635 4.089 0.276 C6 #18 C1 #2 3.805 -0.065 0.105 -0.170 28.665 3.938 0.068 C6 #18 S1 #4 4.529 -0.106 0.045 -0.151 -29.020 4.180 0.128 C6 #18 C2 #5 4.295 -0.055 0.022 -0.077 37.402 3.938 0.068 C6 #18 CL7 #17 4.666 -0.082 0.019 -0.102 -17.765 4.017 0.136 CL8 #19 O1 #1 3.161 0.523 1.498 -0.974 12.595 3.866 0.132 CL8 #19 C1 #2 4.367 -0.111 0.046 -0.157 -11.120 4.017 0.136 CL8 #19 S2 #6 3.462 1.085 3.070 -1.985 9.459 4.240 0.266 CL8 #19 H2 #8 3.723 -0.052 0.051 -0.103 0.000 3.713 0.053 CL8 #19 CL2 #11 4.987 -0.129 0.020 -0.150 5.544 4.089 0.276 CL9 #20 O1 #1 3.058 0.945 2.151 -1.206 13.012 3.866 0.132 CL9 #20 C1 #2 4.457 -0.102 0.035 -0.137 -10.898 4.017 0.136 CL9 #20 S1 #4 5.252 -0.114 0.016 -0.130 8.354 4.240 0.266 CL9 #20 S2 #6 4.469 -0.242 0.135 -0.377 7.351 4.240 0.266 CL9 #20 H2 #8 2.881 0.510 1.054 -0.544 0.000 3.713 0.053 CL9 #20 CL1 #10 4.910 -0.141 0.025 -0.166 5.631 4.089 0.276 CL9 #20 CL2 #11 5.207 -0.101 0.011 -0.112 5.312 4.089 0.276 CL10 #21 O1 #1 4.065 -0.121 0.069 -0.190 9.828 3.866 0.132 CL10 #21 C2 #5 4.840 -0.068 0.012 -0.080 -14.771 4.017 0.136 CL10 #21 S2 #6 3.398 1.532 3.771 -2.239 9.635 4.240 0.266 CL10 #21 H2 #8 2.916 0.423 0.927 -0.504 0.000 3.713 0.053 CL10 #21 CL7 #17 4.394 -0.236 0.109 -0.345 6.284 4.089 0.276 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (3-NITRO-2-PYRIDYL)-3-THIO-1H-1,2,4-TRIAZOLE (ANTITHYROID D 981051416 New Structure Name/Conformational Index: GOJKIZ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 10 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB N1 #2 NPYD C2 #3 CB C3 #4 CB C4 #5 CB C5 #6 CB S1 #7 S C6 #8 C5B N2 #9 N5A N3 #10 NPYL C7 #11 C5A N4 #12 N5B N5 #13 NO2 O1 #14 O2N O2 #15 O2N H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HPYL H5 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 N1 #2 38 C2 #3 37 C3 #4 37 C4 #5 37 C5 #6 37 S1 #7 15 C6 #8 64 N2 #9 65 N3 #10 39 C7 #11 63 N4 #12 66 N5 #13 45 O1 #14 32 O2 #15 32 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 23 H5 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 S1 #7 0.000 C6 #8 0.000 N2 #9 0.000 N3 #10 0.000 C7 #11 0.000 N4 #12 0.000 N5 #13 0.000 O1 #14 0.000 O2 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.411 N1 #2 -0.620 C2 #3 0.160 C3 #4 -0.150 C4 #5 -0.150 C5 #6 0.133 S1 #7 -0.157 C6 #8 0.571 N2 #9 -0.707 N3 #10 0.300 C7 #11 0.037 N4 #12 -0.565 N5 #13 0.907 O1 #14 -0.520 O2 #15 -0.520 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.270 H5 #20 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 19.84593 Bond Stretching 1.30476 Angle Bending 5.87284 Out-of-Plane Bending 0.15548 Stretch-Bend 0.62833 Bond Torsion Rotatable Bonds 6.36329 Ring Bonds 0.10594 Total Torsion 6.46923 Nonbonded vdW Repulsion 40.65973 vdW Attraction -22.11480 Net vdW 18.54494 Electrostatic -13.12966 RMS gradient = 3.06E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #2 37 38 0 1.365 1.333 0.032 0.388 5.737 C1 #1 C5 #6 37 37 0 1.392 1.374 0.018 0.124 5.573 C1 #1 S1 #7 37 15 0 1.779 1.765 0.014 0.050 3.565 N1 #2 C2 #3 38 37 0 1.353 1.333 0.020 0.156 5.737 C2 #3 C3 #4 37 37 0 1.383 1.374 0.009 0.033 5.573 C2 #3 H1 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C3 #4 C4 #5 37 37 0 1.389 1.374 0.015 0.088 5.573 C3 #4 H2 #17 37 5 0 1.085 1.084 0.001 0.000 5.306 C4 #5 C5 #6 37 37 0 1.402 1.374 0.028 0.308 5.573 C4 #5 H3 #18 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #6 N5 #13 37 45 0 1.445 1.431 0.014 0.067 4.705 S1 #7 C6 #8 15 64 0 1.741 1.747 -0.006 0.008 3.548 C6 #8 N2 #9 64 65 0 1.337 1.335 0.002 0.003 8.258 C6 #8 N4 #12 64 66 0 1.371 1.369 0.002 0.001 4.456 N2 #9 N3 #10 65 39 0 1.341 1.339 0.002 0.002 5.513 N3 #10 C7 #11 39 63 0 1.358 1.364 -0.006 0.016 6.301 N3 #10 H4 #19 39 23 0 1.014 1.012 0.002 0.002 7.112 C7 #11 N4 #12 63 66 0 1.312 1.313 -0.001 0.000 8.326 C7 #11 H5 #20 63 5 0 1.081 1.080 0.001 0.000 5.531 N5 #13 O1 #14 45 32 0 1.240 1.233 0.007 0.032 9.420 N5 #13 O2 #15 45 32 0 1.238 1.233 0.005 0.016 9.420 TOTAL BOND STRAIN ENERGY = 1.3048 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 C5 38 37 37 0 120.391 126.139 -5.748 0.449 0.596 N1 C1 #1 S1 38 37 15 0 113.241 119.421 -6.180 0.897 1.027 C5 C1 #1 S1 37 37 15 0 126.369 121.037 5.332 0.453 0.755 C1 N1 #2 C2 37 38 37 0 118.615 115.406 3.209 0.239 1.085 N1 C2 #3 C3 38 37 37 0 123.791 126.139 -2.348 0.073 0.596 N1 C2 #3 H1 38 37 5 0 115.093 115.588 -0.495 0.004 0.693 C3 C2 #3 H1 37 37 5 0 121.116 120.571 0.545 0.004 0.563 C2 C3 #4 C4 37 37 37 0 117.983 119.977 -1.994 0.059 0.669 C2 C3 #4 H2 37 37 5 0 120.753 120.571 0.182 0.000 0.563 C4 C3 #4 H2 37 37 5 0 121.263 120.571 0.692 0.006 0.563 C3 C4 #5 C5 37 37 37 0 118.950 119.977 -1.027 0.016 0.669 C3 C4 #5 H3 37 37 5 0 119.981 120.571 -0.590 0.004 0.563 C5 C4 #5 H3 37 37 5 0 121.068 120.571 0.497 0.003 0.563 C1 C5 #6 C4 37 37 37 0 120.246 119.977 0.269 0.001 0.669 C1 C5 #6 N5 37 37 45 0 122.006 112.337 9.669 2.129 1.114 C4 C5 #6 N5 37 37 45 0 117.736 112.337 5.399 0.685 1.114 C1 S1 #7 C6 37 15 64 0 101.810 99.423 2.387 0.158 1.286 S1 C6 #8 N2 15 64 65 0 121.557 121.049 0.508 0.006 1.008 S1 C6 #8 N4 15 64 66 0 123.849 121.826 2.023 0.088 0.990 N2 C6 #8 N4 65 64 66 0 114.566 115.369 -0.803 0.015 1.055 C6 N2 #9 N3 64 65 39 0 101.684 101.550 0.134 0.001 1.738 N2 N3 #10 C7 65 39 63 0 111.157 112.087 -0.930 0.024 1.284 N2 N3 #10 H4 65 39 23 0 119.453 118.352 1.101 0.020 0.752 C7 N3 #10 H4 63 39 23 0 129.389 127.770 1.619 0.031 0.551 N3 C7 #11 N4 39 63 66 0 109.435 110.865 -1.430 0.046 1.012 N3 C7 #11 H5 39 63 5 0 123.537 121.127 2.410 0.077 0.617 N4 C7 #11 H5 66 63 5 0 127.028 125.134 1.894 0.050 0.643 C6 N4 #12 C7 64 66 63 0 103.158 103.779 -0.621 0.010 1.206 C5 N5 #13 O1 37 45 32 0 117.144 117.857 -0.713 0.015 1.298 C5 N5 #13 O2 37 45 32 0 117.744 117.857 -0.113 0.000 1.298 O1 N5 #13 O2 32 45 32 0 124.965 128.036 -3.071 0.310 1.467 TOTAL ANGLE STRAIN ENERGY = 5.8728 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 C5 38 37 37 0 120.391 -5.748 0.032 0.213 -0.466 C5 C1 #1 N1 37 37 38 0 120.391 -5.748 0.018 0.110 -0.424 N1 C1 #1 S1 38 37 15 0 113.241 -6.180 0.032 -0.147 0.300 S1 C1 #1 N1 15 37 38 0 113.241 -6.180 0.014 -0.110 0.500 C5 C1 #1 S1 37 37 15 0 126.369 5.332 0.018 0.062 0.259 S1 C1 #1 C5 15 37 37 0 126.369 5.332 0.014 0.123 0.650 C1 N1 #2 C2 37 38 37 0 118.615 3.209 0.032 -0.087 -0.342 C2 N1 #2 C1 37 38 37 0 118.615 3.209 0.020 -0.055 -0.342 N1 C2 #3 C3 38 37 37 0 123.791 -2.348 0.020 0.054 -0.466 C3 C2 #3 N1 37 37 38 0 123.791 -2.348 0.009 0.023 -0.424 N1 C2 #3 H1 38 37 5 0 115.093 -0.495 0.020 -0.010 0.389 H1 C2 #3 N1 5 37 38 0 115.093 -0.495 0.003 -0.001 0.267 C3 C2 #3 H1 37 37 5 0 121.116 0.545 0.009 0.003 0.250 H1 C2 #3 C3 5 37 37 0 121.116 0.545 0.003 0.001 0.279 C2 C3 #4 C4 37 37 37 0 117.983 -1.994 0.009 0.019 -0.411 C4 C3 #4 C2 37 37 37 0 117.983 -1.994 0.015 0.031 -0.411 C2 C3 #4 H2 37 37 5 0 120.753 0.182 0.009 0.001 0.250 H2 C3 #4 C2 5 37 37 0 120.753 0.182 0.001 0.000 0.279 C4 C3 #4 H2 37 37 5 0 121.263 0.692 0.015 0.007 0.250 H2 C3 #4 C4 5 37 37 0 121.263 0.692 0.001 0.000 0.279 C3 C4 #5 C5 37 37 37 0 118.950 -1.027 0.015 0.016 -0.411 C5 C4 #5 C3 37 37 37 0 118.950 -1.027 0.028 0.030 -0.411 C3 C4 #5 H3 37 37 5 0 119.981 -0.590 0.015 -0.006 0.250 H3 C4 #5 C3 5 37 37 0 119.981 -0.590 0.004 -0.001 0.279 C5 C4 #5 H3 37 37 5 0 121.068 0.497 0.028 0.009 0.250 H3 C4 #5 C5 5 37 37 0 121.068 0.497 0.004 0.001 0.279 C1 C5 #6 C4 37 37 37 0 120.246 0.269 0.018 -0.005 -0.411 C4 C5 #6 C1 37 37 37 0 120.246 0.269 0.028 -0.008 -0.411 C1 C5 #6 N5 37 37 45 0 122.006 9.669 0.018 0.131 0.300 N5 C5 #6 C1 45 37 37 0 122.006 9.669 0.014 0.104 0.300 C4 C5 #6 N5 37 37 45 0 117.736 5.399 0.028 0.116 0.300 N5 C5 #6 C4 45 37 37 0 117.736 5.399 0.014 0.058 0.300 C1 S1 #7 C6 37 15 64 0 101.810 2.387 0.014 0.025 0.300 C6 S1 #7 C1 64 15 37 0 101.810 2.387 -0.006 -0.010 0.300 S1 C6 #8 N2 15 64 65 0 121.557 0.508 -0.006 -0.004 0.500 N2 C6 #8 S1 65 64 15 0 121.557 0.508 0.002 0.001 0.300 S1 C6 #8 N4 15 64 66 0 123.849 2.023 -0.006 -0.014 0.500 N4 C6 #8 S1 66 64 15 0 123.849 2.023 0.002 0.003 0.300 N2 C6 #8 N4 65 64 66 0 114.566 -0.803 0.002 -0.002 0.406 N4 C6 #8 N2 66 64 65 0 114.566 -0.803 0.002 0.000 0.066 C6 N2 #9 N3 64 65 39 0 101.684 0.134 0.002 0.000 0.644 N3 N2 #9 C6 39 65 64 0 101.684 0.134 0.002 0.000 0.528 N2 N3 #10 C7 65 39 63 0 111.157 -0.930 0.002 -0.002 0.506 C7 N3 #10 N2 63 39 65 0 111.157 -0.930 -0.006 0.010 0.741 N2 N3 #10 H4 65 39 23 0 119.453 1.101 0.002 0.002 0.281 H4 N3 #10 N2 23 39 65 0 119.453 1.101 0.002 -0.001 -0.122 C7 N3 #10 H4 63 39 23 0 129.389 1.619 -0.006 -0.010 0.422 H4 N3 #10 C7 23 39 63 0 129.389 1.619 0.002 -0.001 -0.131 N3 C7 #11 N4 39 63 66 0 109.435 -1.430 -0.006 0.009 0.436 N4 C7 #11 N3 66 63 39 0 109.435 -1.430 -0.001 0.002 0.525 N3 C7 #11 H5 39 63 5 0 123.537 2.410 -0.006 -0.023 0.654 H5 C7 #11 N3 5 63 39 0 123.537 2.410 0.001 0.000 0.009 N4 C7 #11 H5 66 63 5 0 127.028 1.894 -0.001 -0.002 0.464 H5 C7 #11 N4 5 63 66 0 127.028 1.894 0.001 0.000 0.110 C6 N4 #12 C7 64 66 63 0 103.158 -0.621 0.002 0.001 -0.173 C7 N4 #12 C6 63 66 64 0 103.158 -0.621 -0.001 0.000 0.213 C5 N5 #13 O1 37 45 32 0 117.144 -0.713 0.014 -0.008 0.300 O1 N5 #13 C5 32 45 37 0 117.144 -0.713 0.007 -0.004 0.300 C5 N5 #13 O2 37 45 32 0 117.744 -0.113 0.014 -0.001 0.300 O2 N5 #13 C5 32 45 37 0 117.744 -0.113 0.005 0.000 0.300 O1 N5 #13 O2 32 45 32 0 124.965 -3.071 0.007 -0.016 0.300 O2 N5 #13 O1 32 45 32 0 124.965 -3.071 0.005 -0.011 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6283 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C5 S1 #7 38 37 37 15 0.000 0.000 0.035 N1 C1 S1 C5 #6 38 37 15 37 0.000 0.000 0.035 C5 C1 S1 N1 #2 37 37 15 38 0.000 0.000 0.035 N1 C2 C3 H1 #16 38 37 37 5 -0.089 0.000 0.046 N1 C2 H1 C3 #4 38 37 5 37 0.082 0.000 0.046 C3 C2 H1 N1 #2 37 37 5 38 -0.087 0.000 0.046 C2 C3 C4 H2 #17 37 37 37 5 0.258 0.000 0.015 C2 C3 H2 C4 #5 37 37 5 37 -0.266 0.000 0.015 C4 C3 H2 C2 #3 37 37 5 37 0.267 0.000 0.015 C3 C4 C5 H3 #18 37 37 37 5 0.246 0.000 0.015 C3 C4 H3 C5 #6 37 37 5 37 -0.248 0.000 0.015 C5 C4 H3 C3 #4 37 37 5 37 0.251 0.000 0.015 C1 C5 C4 N5 #13 37 37 37 45 -1.150 0.001 0.035 C1 C5 N5 C4 #5 37 37 45 37 1.171 0.001 0.035 C4 C5 N5 C1 #1 37 37 45 37 -1.122 0.001 0.035 S1 C6 N2 N4 #12 15 64 65 66 1.697 0.003 0.040 S1 C6 N4 N2 #9 15 64 66 65 -1.741 0.003 0.040 N2 C6 N4 S1 #7 65 64 66 15 1.590 0.002 0.040 N2 N3 C7 H4 #19 65 39 63 23 -0.233 0.000 0.021 N2 N3 H4 C7 #11 65 39 23 63 0.249 0.000 0.021 C7 N3 H4 N2 #9 63 39 23 65 -0.281 0.000 0.021 N3 C7 N4 H5 #20 39 63 66 5 -0.164 0.000 0.068 N3 C7 H5 N4 #12 39 63 5 66 0.185 0.000 0.068 N4 C7 H5 N3 #10 66 63 5 39 -0.193 0.000 0.068 C5 N5 O1 O2 #15 37 45 32 32 -3.713 0.045 0.150 C5 N5 O2 O1 #14 37 45 32 32 3.734 0.046 0.150 O1 N5 O2 C5 #6 32 45 32 37 -4.033 0.053 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1555 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #2 C2 #3 C3 37 38 37 37 0 -0.509 0.001 0.000 7.000 0.000 C1 N1 #2 C2 #3 H1 37 38 37 5 0 179.392 0.001 0.000 7.000 0.000 C1 C5 #6 C4 #5 C3 37 37 37 37 0 0.832 0.001 0.000 7.000 0.000 C1 C5 #6 C4 #5 H3 37 37 37 5 0 -179.455 0.001 0.000 7.000 0.000 C1 C5 #6 N5 #13 O1 37 37 45 32 0 133.027 0.962 0.000 1.800 0.000 C1 C5 #6 N5 #13 O2 37 37 45 32 0 -51.169 1.092 0.000 1.800 0.000 C1 S1 #7 C6 #8 N2 37 15 64 65 0 -178.323 0.001 0.000 1.423 0.000 C1 S1 #7 C6 #8 N4 37 15 64 66 0 3.720 0.006 0.000 1.423 0.000 N1 C1 #1 C5 #6 C4 38 37 37 37 0 -1.843 0.007 0.000 7.000 0.000 N1 C1 #1 C5 #6 N5 38 37 37 45 0 176.801 0.022 0.000 7.000 0.000 N1 C1 #1 S1 #7 C6 38 37 15 64 0 114.144 1.083 0.000 1.300 0.000 N1 C2 #3 C3 #4 C4 38 37 37 37 0 -0.474 0.000 0.000 7.000 0.000 N1 C2 #3 C3 #4 H2 38 37 37 5 0 179.827 0.000 0.000 7.000 0.000 C2 N1 #2 C1 #1 C5 37 38 37 37 0 1.660 0.006 0.000 7.000 0.000 C2 N1 #2 C1 #1 S1 37 38 37 15 0 -178.382 0.006 0.000 7.000 0.000 C2 C3 #4 C4 #5 C5 37 37 37 37 0 0.296 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #5 H3 37 37 37 5 0 -179.421 0.001 0.000 7.000 0.000 C3 C4 #5 C5 #6 N5 37 37 37 45 0 -177.869 0.010 0.000 7.000 0.000 C4 C3 #4 C2 #3 H1 37 37 37 5 0 179.630 0.000 0.000 7.000 0.000 C4 C5 #6 C1 #1 S1 37 37 37 15 0 178.206 0.007 0.000 7.000 0.000 C4 C5 #6 N5 #13 O1 37 37 45 32 0 -48.296 1.003 0.000 1.800 0.000 C4 C5 #6 N5 #13 O2 37 37 45 32 0 127.507 1.133 0.000 1.800 0.000 C5 C1 #1 S1 #7 C6 37 37 15 64 0 -65.902 1.083 0.000 1.300 0.000 C5 C4 #5 C3 #4 H2 37 37 37 5 0 179.993 0.000 0.000 7.000 0.000 S1 C1 #1 C5 #6 N5 15 37 37 45 0 -3.150 0.021 0.000 7.000 0.000 S1 C6 #8 N2 #9 N3 15 64 65 39 0 -178.170 0.007 0.000 7.000 0.000 S1 C6 #8 N4 #12 C7 15 64 66 63 0 178.101 0.008 0.000 7.000 0.000 C6 N2 #9 N3 #10 C7 64 65 39 63 0 0.042 0.000 0.000 4.000 0.000 C6 N2 #9 N3 #10 H4 64 65 39 23 0 179.775 0.000 0.000 4.000 0.000 C6 N4 #12 C7 #11 N3 64 66 63 39 0 0.012 0.000 0.000 7.000 0.000 C6 N4 #12 C7 #11 H5 64 66 63 5 0 -179.783 0.000 0.000 7.000 0.000 N2 C6 #8 N4 #12 C7 65 64 66 63 0 0.016 0.000 0.000 7.000 0.000 N2 N3 #10 C7 #11 N4 65 39 63 66 0 -0.036 0.000 0.000 4.000 0.000 N2 N3 #10 C7 #11 H5 65 39 63 5 0 179.768 0.000 0.000 4.000 0.000 N3 N2 #9 C6 #8 N4 39 65 64 66 0 -0.036 0.000 0.000 7.000 0.000 N4 C7 #11 N3 #10 H4 66 63 39 23 0 -179.735 0.000 0.000 4.000 0.000 N5 C5 #6 C4 #5 H3 45 37 37 5 0 1.844 0.007 0.000 7.000 0.000 H1 C2 #3 C3 #4 H2 5 37 37 5 0 -0.069 0.000 0.000 7.000 0.000 H2 C3 #4 C4 #5 H3 5 37 37 5 0 0.277 0.000 0.000 7.000 0.000 H4 N3 #10 C7 #11 H5 23 39 63 5 0 0.069 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.4692 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 11.779 18.545 40.660 -22.115 -13.130 6.363 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 C1 #1 2.776 4.225 6.157 -1.932 -5.440 4.193 0.068 C4 #5 N1 #2 2.789 2.379 3.710 -1.330 8.158 3.995 0.065 C5 #6 C2 #3 2.717 5.168 7.383 -2.214 1.915 4.193 0.068 S1 #7 C2 #3 3.916 -0.068 0.414 -0.482 -1.573 4.286 0.134 S1 #7 C3 #4 4.548 -0.119 0.062 -0.181 1.695 4.286 0.134 S1 #7 C4 #5 4.115 -0.125 0.224 -0.349 1.404 4.286 0.134 C6 #8 N1 #2 3.657 -0.035 0.198 -0.233 -23.782 3.995 0.065 C6 #8 C2 #3 4.775 -0.045 0.012 -0.058 6.288 4.193 0.068 C6 #8 C4 #5 4.620 -0.053 0.019 -0.072 -6.090 4.193 0.068 C6 #8 C5 #6 3.372 0.368 0.927 -0.558 5.527 4.193 0.068 N2 #9 C1 #1 4.021 -0.068 0.076 -0.143 -17.793 4.055 0.068 N2 #9 C5 #6 4.669 -0.043 0.011 -0.054 -6.614 4.055 0.068 N3 #10 C1 #1 4.735 -0.043 0.010 -0.053 8.556 4.095 0.069 N3 #10 S1 #7 3.765 -0.025 0.517 -0.541 -3.061 4.198 0.133 C7 #11 C1 #1 4.235 -0.067 0.060 -0.127 1.164 4.193 0.068 C7 #11 C5 #6 4.397 -0.063 0.037 -0.099 0.362 4.193 0.068 C7 #11 S1 #7 3.793 0.016 0.609 -0.593 -0.370 4.286 0.134 N4 #12 C1 #1 2.933 1.133 2.003 -0.871 -19.420 3.955 0.063 N4 #12 N1 #2 3.829 -0.068 0.043 -0.111 30.005 3.680 0.072 N4 #12 C4 #5 4.155 -0.058 0.033 -0.091 6.696 3.955 0.063 N4 #12 C5 #6 3.143 0.418 0.977 -0.559 -7.818 3.955 0.063 N5 #13 N1 #2 3.726 -0.064 0.123 -0.188 -37.092 3.895 0.070 N5 #13 C2 #3 4.161 -0.069 0.060 -0.129 11.443 4.115 0.069 N5 #13 C3 #4 3.711 -0.020 0.251 -0.272 -9.010 4.115 0.069 N5 #13 S1 #7 3.220 1.630 3.168 -1.538 -10.810 4.215 0.134 N5 #13 C6 #8 3.415 0.201 0.666 -0.465 49.632 4.115 0.069 N5 #13 N2 #9 4.517 -0.048 0.013 -0.061 -46.612 3.962 0.072 N5 #13 C7 #11 4.201 -0.068 0.053 -0.121 2.586 4.115 0.069 N5 #13 N4 #12 3.170 0.235 0.717 -0.483 -52.871 3.850 0.068 O1 #14 C1 #1 3.456 0.031 0.341 -0.310 -15.201 3.955 0.064 O1 #14 C3 #4 4.179 -0.058 0.032 -0.090 6.125 3.955 0.064 O1 #14 C4 #5 2.834 1.755 2.864 -1.110 6.736 3.955 0.064 O1 #14 S1 #7 4.216 -0.115 0.077 -0.192 6.334 4.075 0.120 O1 #14 C6 #8 3.968 -0.064 0.062 -0.126 -24.538 3.955 0.064 O1 #14 C7 #11 4.119 -0.060 0.038 -0.099 -1.512 3.955 0.064 O1 #14 N4 #12 3.332 -0.045 0.210 -0.255 28.862 3.620 0.074 O2 #15 C1 #1 2.930 1.175 2.071 -0.897 -17.883 3.955 0.064 O2 #15 N1 #2 4.221 -0.048 0.012 -0.060 25.066 3.680 0.074 O2 #15 C4 #5 3.398 0.070 0.415 -0.345 5.633 3.955 0.064 O2 #15 S1 #7 3.148 1.243 2.523 -1.280 8.451 4.075 0.120 O2 #15 C6 #8 3.615 -0.033 0.199 -0.231 -26.906 3.955 0.064 O2 #15 N4 #12 3.785 -0.069 0.042 -0.111 25.457 3.620 0.074 H1 #16 C1 #1 3.294 0.017 0.140 -0.123 4.597 3.793 0.025 H1 #16 C4 #5 3.376 0.000 0.104 -0.105 -1.636 3.793 0.025 H1 #16 C5 #6 3.803 -0.025 0.024 -0.048 1.719 3.793 0.025 H2 #17 C1 #1 3.861 -0.024 0.020 -0.044 5.241 3.793 0.025 H2 #17 N1 #2 3.386 -0.032 0.040 -0.072 -6.740 3.450 0.032 H2 #17 C5 #6 3.401 -0.004 0.096 -0.100 1.440 3.793 0.025 H2 #17 H1 #16 2.500 0.044 0.177 -0.132 2.198 2.970 0.022 H3 #18 C1 #1 3.414 -0.006 0.091 -0.098 4.438 3.793 0.025 H3 #18 C2 #3 3.368 0.001 0.107 -0.107 1.749 3.793 0.025 H3 #18 N5 #13 2.659 0.657 1.099 -0.443 12.506 3.667 0.028 H3 #18 O1 #14 2.666 0.244 0.558 -0.314 -9.535 3.368 0.034 H3 #18 O2 #15 3.650 -0.029 0.012 -0.041 -7.000 3.368 0.034 H3 #18 H2 #17 2.496 0.046 0.180 -0.134 2.201 2.970 0.022 H4 #19 C6 #8 3.043 -0.004 0.126 -0.130 12.413 3.403 0.031 H5 #20 C6 #8 3.163 0.064 0.224 -0.160 6.639 3.793 0.025 H5 #20 N2 #9 3.252 -0.015 0.093 -0.108 -7.996 3.563 0.030 H5 #20 H4 #19 2.601 -0.016 0.051 -0.067 3.804 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: GUANINE HYDROCHLORIDE MONOHYDRATE 981051416 New Structure Name/Conformational Index: GUANCH01 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN N1 #2 NC=O N2 #3 N=C N3 #4 NIM+ N4 #5 NIM+ N5 #6 NC=N C1 #7 CGD C2 #8 C5 C3 #9 C5 C4 #10 C=ON C5 #11 CIM+ H3 #12 HNCO H4 #13 HIM+ H5 #14 HC H6 #15 HIM+ H7 #16 HNCN H8 #17 HNCN OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 N1 #2 10 N2 #3 9 N3 #4 81 N4 #5 81 N5 #6 40 C1 #7 3 C2 #8 78 C3 #9 78 C4 #10 3 C5 #11 80 H3 #12 28 H4 #13 36 H5 #14 5 H6 #15 36 H7 #16 28 H8 #17 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.500 N4 #5 0.500 N5 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 N1 #2 -0.490 N2 #3 -0.588 N3 #4 -0.700 N4 #5 -0.700 N5 #6 -0.850 C1 #7 0.560 C2 #8 0.488 C3 #9 0.277 C4 #10 0.703 C5 #11 0.650 H3 #12 0.370 H4 #13 0.450 H5 #14 0.150 H6 #15 0.450 H7 #16 0.400 H8 #17 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -102.11643 Bond Stretching 0.62723 Angle Bending 7.25916 Out-of-Plane Bending -0.55364 Stretch-Bend -0.26193 Bond Torsion Rotatable Bonds 3.19033 Ring Bonds 1.04222 Total Torsion 4.23255 Nonbonded vdW Repulsion 20.67797 vdW Attraction -10.30148 Net vdW 10.37649 Electrostatic -123.79629 RMS gradient = 2.83E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C4 #10 7 3 0 1.226 1.222 0.004 0.015 12.950 N1 #2 C1 #7 10 3 0 1.382 1.369 0.013 0.070 5.829 N1 #2 C4 #10 10 3 0 1.388 1.369 0.019 0.150 5.829 N1 #2 H3 #12 10 28 0 1.012 1.015 -0.003 0.006 6.663 N2 #3 C1 #7 9 3 0 1.304 1.290 0.014 0.133 10.077 N2 #3 C2 #8 9 78 1 1.348 1.351 -0.003 0.005 6.644 N3 #4 C3 #9 81 78 0 1.386 1.381 0.005 0.009 5.046 N3 #4 C5 #11 81 80 0 1.336 1.335 0.001 0.001 8.237 N3 #4 H4 #13 81 36 0 1.019 1.016 0.003 0.005 6.980 N4 #5 C2 #8 81 78 0 1.372 1.381 -0.009 0.027 5.046 N4 #5 C5 #11 81 80 0 1.334 1.335 -0.001 0.000 8.237 N4 #5 H6 #15 81 36 0 1.016 1.016 0.000 0.000 6.980 N5 #6 C1 #7 40 3 0 1.352 1.370 -0.018 0.140 6.110 N5 #6 H7 #16 40 28 0 1.014 1.018 -0.004 0.010 6.576 N5 #6 H8 #17 40 28 0 1.017 1.018 -0.001 0.000 6.576 C2 #8 C3 #9 78 78 0 1.371 1.374 -0.003 0.004 5.573 C3 #9 C4 #10 78 3 1 1.421 1.413 0.008 0.028 5.705 C5 #11 H5 #14 80 5 0 1.084 1.076 0.008 0.025 5.633 TOTAL BOND STRAIN ENERGY = 0.6272 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #2 C4 3 10 3 0 125.896 120.274 5.622 0.472 0.709 C1 N1 #2 H3 3 10 28 0 118.977 120.277 -1.300 0.021 0.575 C4 N1 #2 H3 3 10 28 0 115.022 120.277 -5.255 0.361 0.575 C1 N2 #3 C2 3 9 78 1 112.171 106.641 5.530 0.853 1.323 C3 N3 #4 C5 78 81 80 0 109.486 110.556 -1.070 0.024 0.957 C3 N3 #4 H4 78 81 36 0 124.323 124.658 -0.335 0.001 0.578 C5 N3 #4 H4 80 81 36 0 126.190 124.787 1.403 0.025 0.575 C2 N4 #5 C5 78 81 80 0 111.039 110.556 0.483 0.005 0.957 C2 N4 #5 H6 78 81 36 0 122.924 124.658 -1.734 0.039 0.578 C5 N4 #5 H6 80 81 36 0 126.036 124.787 1.249 0.019 0.575 C1 N5 #6 H7 3 40 28 0 120.000 114.808 5.192 0.399 0.700 C1 N5 #6 H8 3 40 28 0 115.193 114.808 0.385 0.002 0.700 H7 N5 #6 H8 28 40 28 0 112.883 109.160 3.723 0.166 0.560 N1 C1 #7 N2 10 3 9 0 123.951 120.697 3.254 0.251 1.105 N1 C1 #7 N5 10 3 40 0 115.949 119.697 -3.748 0.345 1.093 N2 C1 #7 N5 9 3 40 0 120.099 128.078 -7.979 1.243 0.844 N2 C2 #8 N4 9 78 81 1 126.476 125.857 0.619 0.008 0.991 N2 C2 #8 C3 9 78 78 1 127.854 129.501 -1.647 0.052 0.863 N4 C2 #8 C3 81 78 78 0 105.669 105.130 0.539 0.008 1.302 N3 C3 #9 C2 81 78 78 0 106.925 105.130 1.795 0.091 1.302 N3 C3 #9 C4 81 78 3 1 132.530 123.748 8.782 1.463 0.922 C2 C3 #9 C4 78 78 3 1 120.544 125.468 -4.924 0.455 0.827 O1 C4 #10 N1 7 3 10 0 121.653 127.152 -5.499 0.624 0.907 O1 C4 #10 C3 7 3 78 1 128.774 132.047 -3.273 0.229 0.955 N1 C4 #10 C3 10 3 78 1 109.573 109.543 0.030 0.000 1.182 N3 C5 #11 N4 81 80 81 0 106.880 108.609 -1.729 0.080 1.205 N3 C5 #11 H5 81 80 5 0 126.557 125.682 0.875 0.011 0.651 N4 C5 #11 H5 81 80 5 0 126.563 125.682 0.881 0.011 0.651 TOTAL ANGLE STRAIN ENERGY = 7.2592 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #2 C4 3 10 3 0 125.896 5.622 0.013 -0.040 -0.219 C4 N1 #2 C1 3 10 3 0 125.896 5.622 0.019 -0.060 -0.219 C1 N1 #2 H3 3 10 28 0 118.977 -1.300 0.013 -0.006 0.137 H3 N1 #2 C1 28 10 3 0 118.977 -1.300 -0.003 0.001 0.066 C4 N1 #2 H3 3 10 28 0 115.022 -5.255 0.019 -0.035 0.137 H3 N1 #2 C4 28 10 3 0 115.022 -5.255 -0.003 0.003 0.066 C1 N2 #3 C2 3 9 78 2 112.171 5.530 0.014 0.057 0.300 C2 N2 #3 C1 78 9 3 2 112.171 5.530 -0.003 -0.013 0.300 C3 N3 #4 C5 78 81 80 0 109.486 -1.070 0.005 -0.005 0.366 C5 N3 #4 C3 80 81 78 0 109.486 -1.070 0.001 -0.001 0.419 C3 N3 #4 H4 78 81 36 0 124.323 -0.335 0.005 -0.002 0.368 H4 N3 #4 C3 36 81 78 0 124.323 -0.335 0.003 0.000 0.021 C5 N3 #4 H4 80 81 36 0 126.190 1.403 0.001 0.001 0.422 H4 N3 #4 C5 36 81 80 0 126.190 1.403 0.003 0.000 0.018 C2 N4 #5 C5 78 81 80 0 111.039 0.483 -0.009 -0.004 0.366 C5 N4 #5 C2 80 81 78 0 111.039 0.483 -0.001 0.000 0.419 C2 N4 #5 H6 78 81 36 0 122.924 -1.734 -0.009 0.014 0.368 H6 N4 #5 C2 36 81 78 0 122.924 -1.734 0.000 0.000 0.021 C5 N4 #5 H6 80 81 36 0 126.036 1.249 -0.001 -0.001 0.422 H6 N4 #5 C5 36 81 80 0 126.036 1.249 0.000 0.000 0.018 C1 N5 #6 H7 3 40 28 0 120.000 5.192 -0.018 -0.052 0.228 H7 N5 #6 C1 28 40 3 0 120.000 5.192 -0.004 -0.006 0.104 C1 N5 #6 H8 3 40 28 0 115.193 0.385 -0.018 -0.004 0.228 H8 N5 #6 C1 28 40 3 0 115.193 0.385 -0.001 0.000 0.104 H7 N5 #6 H8 28 40 28 0 112.883 3.723 -0.004 -0.004 0.094 H8 N5 #6 H7 28 40 28 0 112.883 3.723 -0.001 0.000 0.094 N1 C1 #7 N2 10 3 9 0 123.951 3.254 0.013 0.032 0.300 N2 C1 #7 N1 9 3 10 0 123.951 3.254 0.014 0.034 0.300 N1 C1 #7 N5 10 3 40 0 115.949 -3.748 0.013 -0.037 0.300 N5 C1 #7 N1 40 3 10 0 115.949 -3.748 -0.018 0.049 0.300 N2 C1 #7 N5 9 3 40 0 120.099 -7.979 0.014 -0.187 0.680 N5 C1 #7 N2 40 3 9 0 120.099 -7.979 -0.018 0.091 0.260 N2 C2 #8 N4 9 78 81 1 126.476 0.619 -0.003 -0.002 0.300 N4 C2 #8 N2 81 78 9 1 126.476 0.619 -0.009 -0.004 0.300 N2 C2 #8 C3 9 78 78 1 127.854 -1.647 -0.003 0.004 0.300 C3 C2 #8 N2 78 78 9 1 127.854 -1.647 -0.003 0.004 0.300 N4 C2 #8 C3 81 78 78 0 105.669 0.539 -0.009 -0.004 0.314 C3 C2 #8 N4 78 78 81 0 105.669 0.539 -0.003 0.002 -0.398 N3 C3 #9 C2 81 78 78 0 106.925 1.795 0.005 0.007 0.314 C2 C3 #9 N3 78 78 81 0 106.925 1.795 -0.003 0.006 -0.398 N3 C3 #9 C4 81 78 3 1 132.530 8.782 0.005 0.034 0.300 C4 C3 #9 N3 3 78 81 1 132.530 8.782 0.008 0.055 0.300 C2 C3 #9 C4 78 78 3 1 120.544 -4.924 -0.003 0.012 0.300 C4 C3 #9 C2 3 78 78 1 120.544 -4.924 0.008 -0.031 0.300 O1 C4 #10 N1 7 3 10 0 121.653 -5.499 0.004 -0.043 0.771 N1 C4 #10 O1 10 3 7 0 121.653 -5.499 0.019 -0.094 0.353 O1 C4 #10 C3 7 3 78 2 128.774 -3.273 0.004 -0.010 0.300 C3 C4 #10 O1 78 3 7 2 128.774 -3.273 0.008 -0.021 0.300 N1 C4 #10 C3 10 3 78 2 109.573 0.030 0.019 0.000 0.300 C3 C4 #10 N1 78 3 10 2 109.573 0.030 0.008 0.000 0.300 N3 C5 #11 N4 81 80 81 0 106.880 -1.729 0.001 -0.003 0.732 N4 C5 #11 N3 81 80 81 0 106.880 -1.729 -0.001 0.002 0.732 N3 C5 #11 H5 81 80 5 0 126.557 0.875 0.001 0.002 0.691 H5 C5 #11 N3 5 80 81 0 126.557 0.875 0.008 -0.002 -0.101 N4 C5 #11 H5 81 80 5 0 126.563 0.881 -0.001 -0.001 0.691 H5 C5 #11 N4 5 80 81 0 126.563 0.881 0.008 -0.002 -0.101 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2619 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 H3 #12 3 10 3 28 3.422 -0.008 -0.030 C1 N1 H3 C4 #10 3 10 28 3 -3.169 -0.007 -0.030 C4 N1 H3 C1 #7 3 10 28 3 3.059 -0.006 -0.030 C3 N3 C5 H4 #13 78 81 80 36 0.277 0.000 0.016 C3 N3 H4 C5 #11 78 81 36 80 -0.317 0.000 0.016 C5 N3 H4 C3 #9 80 81 36 78 0.324 0.000 0.016 C2 N4 C5 H6 #15 78 81 80 36 -0.354 0.000 0.016 C2 N4 H6 C5 #11 78 81 36 80 0.394 0.000 0.016 C5 N4 H6 C2 #8 80 81 36 78 -0.409 0.000 0.016 C1 N5 H7 H8 #17 3 40 28 28 -35.432 -0.193 -0.007 C1 N5 H8 H7 #16 3 40 28 28 33.700 -0.174 -0.007 H7 N5 H8 C1 #7 28 40 28 3 -33.022 -0.167 -0.007 N1 C1 N2 N5 #6 10 3 9 40 -0.198 0.000 0.130 N1 C1 N5 N2 #3 10 3 40 9 0.183 0.000 0.130 N2 C1 N5 N1 #2 9 3 40 10 -0.190 0.000 0.130 N2 C2 N4 C3 #9 9 78 81 78 0.209 0.000 0.045 N2 C2 C3 N4 #5 9 78 78 81 -0.213 0.000 0.045 N4 C2 C3 N2 #3 81 78 78 9 0.174 0.000 0.045 N3 C3 C2 C4 #10 81 78 78 3 -0.244 0.000 0.045 N3 C3 C4 C2 #8 81 78 3 78 0.317 0.000 0.045 C2 C3 C4 N3 #4 78 78 3 81 -0.272 0.000 0.045 O1 C4 N1 C3 #9 7 3 10 78 0.146 0.000 0.116 O1 C4 C3 N1 #2 7 3 78 10 -0.159 0.000 0.116 N1 C4 C3 O1 #1 10 3 78 7 0.132 0.000 0.116 N3 C5 N4 H5 #14 81 80 81 5 0.000 0.000 0.057 N3 C5 H5 N4 #5 81 80 5 81 0.000 0.000 0.057 N4 C5 H5 N3 #4 81 80 5 81 0.000 0.000 0.057 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.5536 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C4 #10 N1 #2 C1 7 3 10 3 0 -178.654 0.000 0.776 -0.585 -0.145 O1 C4 #10 N1 #2 H3 7 3 10 28 0 -2.431 0.991 1.435 4.975 -0.454 O1 C4 #10 C3 #9 N3 7 3 78 81 1 -0.393 0.000 0.000 2.500 0.000 O1 C4 #10 C3 #9 C2 7 3 78 78 1 179.239 0.000 0.000 2.500 0.000 N1 C1 #7 N2 #3 C2 10 3 9 78 0 0.523 0.001 0.000 16.000 0.000 N1 C1 #7 N5 #6 H7 10 3 40 28 0 28.405 0.883 0.000 3.900 0.000 N1 C1 #7 N5 #6 H8 10 3 40 28 0 168.562 0.153 0.000 3.900 0.000 N1 C4 #10 C3 #9 N3 10 3 78 81 1 179.776 0.000 0.000 2.500 0.000 N1 C4 #10 C3 #9 C2 10 3 78 78 1 -0.592 0.000 0.000 2.500 0.000 N2 C1 #7 N1 #2 C4 9 3 10 3 0 -1.273 0.003 0.000 6.000 0.000 N2 C1 #7 N1 #2 H3 9 3 10 28 0 -177.361 0.013 0.000 6.000 0.000 N2 C1 #7 N5 #6 H7 9 3 40 28 0 -151.807 0.875 1.496 4.369 -0.417 N2 C1 #7 N5 #6 H8 9 3 40 28 0 -11.649 1.279 1.496 4.369 -0.417 N2 C2 #8 N4 #5 C5 9 78 81 80 0 -179.641 0.000 0.000 4.000 0.000 N2 C2 #8 N4 #5 H6 9 78 81 36 0 -0.063 0.000 0.000 4.000 0.000 N2 C2 #8 C3 #9 N3 9 78 78 81 0 179.741 0.000 0.000 7.000 0.000 N2 C2 #8 C3 #9 C4 9 78 78 3 0 0.025 0.000 0.000 7.000 0.000 N3 C3 #9 C2 #8 N4 81 78 78 81 0 -0.038 0.000 0.000 7.000 0.000 N3 C5 #11 N4 #5 C2 81 80 81 78 0 -0.191 0.000 0.000 4.000 0.000 N3 C5 #11 N4 #5 H6 81 80 81 36 0 -179.753 0.000 0.000 4.000 0.000 N4 C2 #8 N2 #3 C1 81 78 9 3 1 179.786 0.000 0.000 1.800 0.000 N4 C2 #8 C3 #9 C4 81 78 78 3 0 -179.754 0.000 0.000 7.000 0.000 N4 C5 #11 N3 #4 C3 81 80 81 78 0 0.163 0.000 0.000 4.000 0.000 N4 C5 #11 N3 #4 H4 81 80 81 36 0 179.819 0.000 0.000 4.000 0.000 N5 C1 #7 N1 #2 C4 40 3 10 3 0 178.507 0.004 0.000 6.000 0.000 N5 C1 #7 N1 #2 H3 40 3 10 28 0 2.419 0.011 0.000 6.000 0.000 N5 C1 #7 N2 #3 C2 40 3 9 78 0 -179.248 0.003 0.000 16.000 0.000 C1 N1 #2 C4 #10 C3 3 10 3 78 2 1.191 0.003 0.000 6.000 0.000 C1 N2 #3 C2 #8 C3 3 9 78 78 1 0.050 0.000 0.000 1.800 0.000 C2 N4 #5 C5 #11 H5 78 81 80 5 0 179.783 0.000 0.000 4.000 0.000 C2 C3 #9 N3 #4 C5 78 78 81 80 0 -0.077 0.000 0.000 4.000 0.000 C2 C3 #9 N3 #4 H4 78 78 81 36 0 -179.741 0.000 0.000 4.000 0.000 C3 N3 #4 C5 #11 H5 78 81 80 5 0 -179.811 0.000 0.000 4.000 0.000 C3 C2 #8 N4 #5 C5 78 78 81 80 0 0.142 0.000 0.000 4.000 0.000 C3 C2 #8 N4 #5 H6 78 78 81 36 0 179.720 0.000 0.000 4.000 0.000 C3 C4 #10 N1 #2 H3 78 3 10 28 2 177.414 0.012 0.000 6.000 0.000 C4 C3 #9 N3 #4 C5 3 78 81 80 0 179.591 0.000 0.000 4.000 0.000 C4 C3 #9 N3 #4 H4 3 78 81 36 0 -0.073 0.000 0.000 4.000 0.000 H4 N3 #4 C5 #11 H5 36 81 80 5 0 -0.155 0.000 0.000 4.000 0.000 H5 C5 #11 N4 #5 H6 5 80 81 36 0 0.222 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.2326 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -110.229 10.376 20.678 -10.301 -123.796 3.190 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #3 O1 #1 4.147 -0.049 0.014 -0.063 26.517 3.655 0.072 N3 #4 O1 #1 3.127 0.044 0.404 -0.360 31.280 3.592 0.073 N3 #4 N1 #2 3.660 -0.068 0.111 -0.179 23.024 3.791 0.071 N3 #4 N2 #3 3.533 -0.061 0.146 -0.207 28.612 3.736 0.072 N4 #5 N1 #2 3.939 -0.067 0.043 -0.111 28.555 3.791 0.071 C1 #7 O1 #1 3.572 -0.056 0.133 -0.189 -21.951 3.776 0.066 C1 #7 N3 #4 4.024 -0.063 0.038 -0.101 -31.954 3.846 0.068 C1 #7 N4 #5 3.520 -0.036 0.205 -0.241 -27.344 3.846 0.068 C2 #8 O1 #1 3.591 -0.034 0.181 -0.214 -19.029 3.916 0.061 C2 #8 N1 #2 2.586 5.972 8.422 -2.450 -22.591 4.055 0.068 C2 #8 N5 #6 3.471 0.084 0.457 -0.373 -29.337 4.055 0.068 C3 #9 N5 #6 4.032 -0.068 0.073 -0.141 -19.152 4.055 0.068 C3 #9 C1 #7 2.684 4.589 6.623 -2.034 14.131 4.095 0.067 C4 #10 N2 #3 2.925 1.048 1.926 -0.878 -34.610 3.892 0.069 C4 #10 N4 #5 3.543 -0.042 0.190 -0.231 -34.114 3.846 0.068 C4 #10 N5 #6 3.640 -0.046 0.187 -0.233 -40.330 3.938 0.070 C5 #11 N1 #2 4.437 -0.046 0.013 -0.059 -23.570 3.890 0.070 C5 #11 N2 #3 3.530 -0.041 0.201 -0.241 -26.587 3.841 0.070 C5 #11 C1 #7 4.400 -0.049 0.016 -0.065 27.160 3.938 0.068 C5 #11 C4 #10 3.622 -0.040 0.193 -0.233 30.991 3.938 0.068 H3 #12 O1 #1 2.463 -0.019 0.017 -0.036 -20.900 2.443 0.019 H3 #12 N5 #6 2.486 -0.016 0.031 -0.047 -30.880 2.602 0.017 H3 #12 C2 #8 3.596 -0.028 0.015 -0.044 16.444 3.403 0.031 H3 #12 C3 #9 3.216 -0.027 0.064 -0.091 7.816 3.403 0.031 H4 #13 N4 #5 3.133 -0.036 0.038 -0.074 -24.649 3.146 0.036 H4 #13 C2 #8 3.194 -0.025 0.070 -0.095 16.857 3.403 0.031 H4 #13 C4 #10 2.929 0.001 0.144 -0.142 26.450 3.299 0.033 H5 #14 C2 #8 3.278 0.021 0.148 -0.127 5.478 3.793 0.025 H5 #14 C3 #9 3.273 0.022 0.151 -0.128 3.114 3.793 0.025 H5 #14 H4 #13 2.584 -0.014 0.056 -0.070 6.383 2.792 0.021 H6 #15 N3 #4 3.129 -0.036 0.039 -0.075 -24.678 3.146 0.036 H6 #15 C3 #9 3.160 -0.022 0.080 -0.102 9.671 3.403 0.031 H6 #15 H5 #14 2.578 -0.014 0.057 -0.071 6.397 2.792 0.021 H7 #16 N1 #2 2.543 -0.017 0.023 -0.040 -18.825 2.602 0.017 H7 #16 H3 #12 2.332 -0.002 0.089 -0.091 20.630 2.614 0.022 H8 #17 N2 #3 2.457 -0.016 0.030 -0.046 -23.366 2.561 0.018 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-(2'-HYDROXYTHIOBENZOYL)-PIPERIDINE (NEUTRON STUDY, AT 20 981051416 New Structure Name/Conformational Index: HYTPRD01 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 10 SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C C1 #2 C=SN C2 #3 CB C3 #4 CB O1 #5 OC=C C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB N1 #10 NC=S C8 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR C12 #15 CR H1 #16 HOCC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H81 #21 HC H82 #22 HC H91 #23 HC H92 #24 HC H101 #25 HC H102 #26 HC H111 #27 HC H112 #28 HC H121 #29 HC H122 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 C1 #2 3 C2 #3 37 C3 #4 37 O1 #5 6 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 N1 #10 10 C8 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 C12 #15 1 H1 #16 29 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H81 #21 5 H82 #22 5 H91 #23 5 H92 #24 5 H101 #25 5 H102 #26 5 H111 #27 5 H112 #28 5 H121 #29 5 H122 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 O1 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N1 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000 H121 #29 0.000 H122 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 C1 #2 0.354 C2 #3 0.086 C3 #4 0.083 O1 #5 -0.532 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.150 N1 #10 -0.660 C8 #11 0.300 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.300 H1 #16 0.450 H4 #17 0.150 H5 #18 0.150 H6 #19 0.150 H7 #20 0.150 H81 #21 0.000 H82 #22 0.000 H91 #23 0.000 H92 #24 0.000 H101 #25 0.000 H102 #26 0.000 H111 #27 0.000 H112 #28 0.000 H121 #29 0.000 H122 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 41.66667 Bond Stretching 3.79710 Angle Bending 5.24600 Out-of-Plane Bending -0.11849 Stretch-Bend 0.66413 Bond Torsion Rotatable Bonds 10.56828 Ring Bonds -9.43508 Total Torsion 1.13320 Nonbonded vdW Repulsion 69.31426 vdW Attraction -37.34883 Net vdW 31.96543 Electrostatic -1.02070 RMS gradient = 3.48E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 16 3 0 1.692 1.665 0.027 0.238 4.735 C1 #2 C2 #3 3 37 1 1.487 1.457 0.030 0.281 4.488 C1 #2 N1 #10 3 10 0 1.410 1.369 0.041 0.647 5.829 C2 #3 C3 #4 37 37 0 1.400 1.374 0.026 0.252 5.573 C2 #3 C7 #9 37 37 0 1.402 1.374 0.028 0.290 5.573 C3 #4 O1 #5 37 6 0 1.366 1.376 -0.010 0.041 5.614 C3 #4 C4 #6 37 37 0 1.395 1.374 0.021 0.164 5.573 O1 #5 H1 #16 6 29 0 0.971 0.973 -0.002 0.003 7.839 C4 #6 C5 #7 37 37 0 1.398 1.374 0.024 0.217 5.573 C4 #6 H4 #17 37 5 0 1.086 1.084 0.002 0.001 5.306 C5 #7 C6 #8 37 37 0 1.396 1.374 0.022 0.188 5.573 C5 #7 H5 #18 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #8 C7 #9 37 37 0 1.395 1.374 0.021 0.166 5.573 C6 #8 H6 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #9 H7 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 N1 #10 C8 #11 10 1 0 1.470 1.436 0.034 0.369 4.664 N1 #10 C12 #15 10 1 0 1.470 1.436 0.034 0.359 4.664 C8 #11 C9 #12 1 1 0 1.528 1.508 0.020 0.121 4.258 C8 #11 H81 #21 1 5 0 1.091 1.093 -0.002 0.001 4.766 C8 #11 H82 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #12 C10 #13 1 1 0 1.530 1.508 0.022 0.144 4.258 C9 #12 H91 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 C9 #12 H92 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #13 C11 #14 1 1 0 1.530 1.508 0.022 0.142 4.258 C10 #13 H101 #25 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #13 H102 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #14 C12 #15 1 1 0 1.529 1.508 0.021 0.126 4.258 C11 #14 H111 #27 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #14 H112 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #15 H121 #29 1 5 0 1.091 1.093 -0.002 0.001 4.766 C12 #15 H122 #30 1 5 0 1.097 1.093 0.004 0.005 4.766 TOTAL BOND STRAIN ENERGY = 3.7971 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 C1 #2 C2 16 3 37 1 117.569 121.415 -3.846 0.311 0.934 S1 C1 #2 N1 16 3 10 0 125.174 123.150 2.024 0.089 1.005 C2 C1 #2 N1 37 3 10 1 117.197 112.495 4.702 0.516 1.101 C1 C2 #3 C3 3 37 37 1 121.519 114.475 7.044 0.825 0.798 C1 C2 #3 C7 3 37 37 1 118.308 114.475 3.833 0.250 0.798 C3 C2 #3 C7 37 37 37 0 120.171 119.977 0.194 0.001 0.669 C2 C3 #4 O1 37 37 6 0 120.161 116.495 3.666 0.278 0.968 C2 C3 #4 C4 37 37 37 0 119.933 119.977 -0.044 0.000 0.669 O1 C3 #4 C4 6 37 37 0 119.901 116.495 3.406 0.240 0.968 C3 O1 #5 H1 37 6 29 0 109.170 105.409 3.761 0.219 0.726 C3 C4 #6 C5 37 37 37 0 119.793 119.977 -0.184 0.000 0.669 C3 C4 #6 H4 37 37 5 0 121.151 120.571 0.580 0.004 0.563 C5 C4 #6 H4 37 37 5 0 119.055 120.571 -1.516 0.029 0.563 C4 C5 #7 C6 37 37 37 0 120.387 119.977 0.410 0.002 0.669 C4 C5 #7 H5 37 37 5 0 119.866 120.571 -0.705 0.006 0.563 C6 C5 #7 H5 37 37 5 0 119.747 120.571 -0.824 0.008 0.563 C5 C6 #8 C7 37 37 37 0 119.976 119.977 -0.001 0.000 0.669 C5 C6 #8 H6 37 37 5 0 120.072 120.571 -0.499 0.003 0.563 C7 C6 #8 H6 37 37 5 0 119.952 120.571 -0.619 0.005 0.563 C2 C7 #9 C6 37 37 37 0 119.740 119.977 -0.237 0.001 0.669 C2 C7 #9 H7 37 37 5 0 120.185 120.571 -0.386 0.002 0.563 C6 C7 #9 H7 37 37 5 0 120.074 120.571 -0.497 0.003 0.563 C1 N1 #10 C8 3 10 1 0 122.917 119.600 3.317 0.193 0.821 C1 N1 #10 C12 3 10 1 0 123.176 119.600 3.576 0.224 0.821 C8 N1 #10 C12 1 10 1 0 112.592 117.909 -5.317 0.718 1.117 N1 C8 #11 C9 10 1 1 0 110.032 109.960 0.072 0.000 1.050 N1 C8 #11 H81 10 1 5 0 112.638 107.646 4.992 0.390 0.740 N1 C8 #11 H82 10 1 5 0 107.390 107.646 -0.256 0.001 0.740 C9 C8 #11 H81 1 1 5 0 109.784 110.549 -0.765 0.008 0.636 C9 C8 #11 H82 1 1 5 0 110.242 110.549 -0.307 0.001 0.636 H81 C8 #11 H82 5 1 5 0 106.668 108.836 -2.168 0.054 0.516 C8 C9 #12 C10 1 1 1 0 110.973 109.608 1.365 0.034 0.851 C8 C9 #12 H91 1 1 5 0 109.577 110.549 -0.972 0.013 0.636 C8 C9 #12 H92 1 1 5 0 109.948 110.549 -0.601 0.005 0.636 C10 C9 #12 H91 1 1 5 0 109.156 110.549 -1.393 0.027 0.636 C10 C9 #12 H92 1 1 5 0 109.765 110.549 -0.784 0.009 0.636 H91 C9 #12 H92 5 1 5 0 107.345 108.836 -1.491 0.025 0.516 C9 C10 #13 C11 1 1 1 0 111.416 109.608 1.808 0.060 0.851 C9 C10 #13 H101 1 1 5 0 109.886 110.549 -0.663 0.006 0.636 C9 C10 #13 H102 1 1 5 0 109.268 110.549 -1.281 0.023 0.636 C11 C10 #13 H101 1 1 5 0 109.882 110.549 -0.667 0.006 0.636 C11 C10 #13 H102 1 1 5 0 109.256 110.549 -1.293 0.024 0.636 H101 C10 #13 H102 5 1 5 0 107.026 108.836 -1.810 0.038 0.516 C10 C11 #14 C12 1 1 1 0 111.169 109.608 1.561 0.045 0.851 C10 C11 #14 H111 1 1 5 0 109.035 110.549 -1.514 0.032 0.636 C10 C11 #14 H112 1 1 5 0 109.778 110.549 -0.771 0.008 0.636 C12 C11 #14 H111 1 1 5 0 109.620 110.549 -0.929 0.012 0.636 C12 C11 #14 H112 1 1 5 0 109.906 110.549 -0.643 0.006 0.636 H111 C11 #14 H112 5 1 5 0 107.244 108.836 -1.592 0.029 0.516 N1 C12 #15 C11 10 1 1 0 110.183 109.960 0.223 0.001 1.050 N1 C12 #15 H121 10 1 5 0 112.643 107.646 4.997 0.391 0.740 N1 C12 #15 H122 10 1 5 0 107.365 107.646 -0.281 0.001 0.740 C11 C12 #15 H121 1 1 5 0 109.624 110.549 -0.925 0.012 0.636 C11 C12 #15 H122 1 1 5 0 110.222 110.549 -0.327 0.001 0.636 H121 C12 #15 H122 5 1 5 0 106.716 108.836 -2.120 0.052 0.516 TOTAL ANGLE STRAIN ENERGY = 5.2460 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 C1 #2 C2 16 3 37 2 117.569 -3.846 0.027 -0.131 0.500 C2 C1 #2 S1 37 3 16 2 117.569 -3.846 0.030 -0.088 0.300 S1 C1 #2 N1 16 3 10 0 125.174 2.024 0.027 0.069 0.500 N1 C1 #2 S1 10 3 16 0 125.174 2.024 0.041 0.062 0.300 C2 C1 #2 N1 37 3 10 2 117.197 4.702 0.030 0.108 0.300 N1 C1 #2 C2 10 3 37 2 117.197 4.702 0.041 0.145 0.300 C1 C2 #3 C3 3 37 37 1 121.519 7.044 0.030 0.096 0.179 C3 C2 #3 C1 37 37 3 1 121.519 7.044 0.026 0.099 0.217 C1 C2 #3 C7 3 37 37 1 118.308 3.833 0.030 0.052 0.179 C7 C2 #3 C1 37 37 3 1 118.308 3.833 0.028 0.058 0.217 C3 C2 #3 C7 37 37 37 0 120.171 0.194 0.026 -0.005 -0.411 C7 C2 #3 C3 37 37 37 0 120.171 0.194 0.028 -0.006 -0.411 C2 C3 #4 O1 37 37 6 0 120.161 3.666 0.026 0.080 0.339 O1 C3 #4 C2 6 37 37 0 120.161 3.666 -0.010 -0.076 0.830 C2 C3 #4 C4 37 37 37 0 119.933 -0.044 0.026 0.001 -0.411 C4 C3 #4 C2 37 37 37 0 119.933 -0.044 0.021 0.001 -0.411 O1 C3 #4 C4 6 37 37 0 119.901 3.406 -0.010 -0.071 0.830 C4 C3 #4 O1 37 37 6 0 119.901 3.406 0.021 0.060 0.339 C3 O1 #5 H1 37 6 29 0 109.170 3.761 -0.010 -0.023 0.241 H1 O1 #5 C3 29 6 37 0 109.170 3.761 -0.002 -0.003 0.130 C3 C4 #6 C5 37 37 37 0 119.793 -0.184 0.021 0.004 -0.411 C5 C4 #6 C3 37 37 37 0 119.793 -0.184 0.024 0.005 -0.411 C3 C4 #6 H4 37 37 5 0 121.151 0.580 0.021 0.008 0.250 H4 C4 #6 C3 5 37 37 0 121.151 0.580 0.002 0.001 0.279 C5 C4 #6 H4 37 37 5 0 119.055 -1.516 0.024 -0.023 0.250 H4 C4 #6 C5 5 37 37 0 119.055 -1.516 0.002 -0.002 0.279 C4 C5 #7 C6 37 37 37 0 120.387 0.410 0.024 -0.010 -0.411 C6 C5 #7 C4 37 37 37 0 120.387 0.410 0.022 -0.009 -0.411 C4 C5 #7 H5 37 37 5 0 119.866 -0.705 0.024 -0.011 0.250 H5 C5 #7 C4 5 37 37 0 119.866 -0.705 0.004 -0.002 0.279 C6 C5 #7 H5 37 37 5 0 119.747 -0.824 0.022 -0.011 0.250 H5 C5 #7 C6 5 37 37 0 119.747 -0.824 0.004 -0.002 0.279 C5 C6 #8 C7 37 37 37 0 119.976 -0.001 0.022 0.000 -0.411 C7 C6 #8 C5 37 37 37 0 119.976 -0.001 0.021 0.000 -0.411 C5 C6 #8 H6 37 37 5 0 120.072 -0.499 0.022 -0.007 0.250 H6 C6 #8 C5 5 37 37 0 120.072 -0.499 0.003 -0.001 0.279 C7 C6 #8 H6 37 37 5 0 119.952 -0.619 0.021 -0.008 0.250 H6 C6 #8 C7 5 37 37 0 119.952 -0.619 0.003 -0.001 0.279 C2 C7 #9 C6 37 37 37 0 119.740 -0.237 0.028 0.007 -0.411 C6 C7 #9 C2 37 37 37 0 119.740 -0.237 0.021 0.005 -0.411 C2 C7 #9 H7 37 37 5 0 120.185 -0.386 0.028 -0.007 0.250 H7 C7 #9 C2 5 37 37 0 120.185 -0.386 0.003 -0.001 0.279 C6 C7 #9 H7 37 37 5 0 120.074 -0.497 0.021 -0.006 0.250 H7 C7 #9 C6 5 37 37 0 120.074 -0.497 0.003 -0.001 0.279 C1 N1 #10 C8 3 10 1 0 122.917 3.317 0.041 0.116 0.340 C8 N1 #10 C1 1 10 3 0 122.917 3.317 0.034 -0.006 -0.021 C1 N1 #10 C12 3 10 1 0 123.176 3.576 0.041 0.125 0.340 C12 N1 #10 C1 1 10 3 0 123.176 3.576 0.034 -0.006 -0.021 C8 N1 #10 C12 1 10 1 0 112.592 -5.317 0.034 -0.029 0.063 C12 N1 #10 C8 1 10 1 0 112.592 -5.317 0.034 -0.028 0.063 N1 C8 #11 C9 10 1 1 0 110.032 0.072 0.034 0.002 0.338 C9 C8 #11 N1 1 1 10 0 110.032 0.072 0.020 0.001 0.187 N1 C8 #11 H81 10 1 5 0 112.638 4.992 0.034 0.112 0.261 H81 C8 #11 N1 5 1 10 0 112.638 4.992 -0.002 -0.001 0.043 N1 C8 #11 H82 10 1 5 0 107.390 -0.256 0.034 -0.006 0.261 H82 C8 #11 N1 5 1 10 0 107.390 -0.256 0.004 0.000 0.043 C9 C8 #11 H81 1 1 5 0 109.784 -0.765 0.020 -0.009 0.227 H81 C8 #11 C9 5 1 1 0 109.784 -0.765 -0.002 0.000 0.070 C9 C8 #11 H82 1 1 5 0 110.242 -0.307 0.020 -0.004 0.227 H82 C8 #11 C9 5 1 1 0 110.242 -0.307 0.004 0.000 0.070 H81 C8 #11 H82 5 1 5 0 106.668 -2.168 -0.002 0.001 0.115 H82 C8 #11 H81 5 1 5 0 106.668 -2.168 0.004 -0.002 0.115 C8 C9 #12 C10 1 1 1 0 110.973 1.365 0.020 0.014 0.206 C10 C9 #12 C8 1 1 1 0 110.973 1.365 0.022 0.016 0.206 C8 C9 #12 H91 1 1 5 0 109.577 -0.972 0.020 -0.011 0.227 H91 C9 #12 C8 5 1 1 0 109.577 -0.972 0.004 -0.001 0.070 C8 C9 #12 H92 1 1 5 0 109.948 -0.601 0.020 -0.007 0.227 H92 C9 #12 C8 5 1 1 0 109.948 -0.601 0.002 0.000 0.070 C10 C9 #12 H91 1 1 5 0 109.156 -1.393 0.022 -0.018 0.227 H91 C9 #12 C10 5 1 1 0 109.156 -1.393 0.004 -0.001 0.070 C10 C9 #12 H92 1 1 5 0 109.765 -0.784 0.022 -0.010 0.227 H92 C9 #12 C10 5 1 1 0 109.765 -0.784 0.002 0.000 0.070 H91 C9 #12 H92 5 1 5 0 107.345 -1.491 0.004 -0.002 0.115 H92 C9 #12 H91 5 1 5 0 107.345 -1.491 0.002 -0.001 0.115 C9 C10 #13 C11 1 1 1 0 111.416 1.808 0.022 0.021 0.206 C11 C10 #13 C9 1 1 1 0 111.416 1.808 0.022 0.021 0.206 C9 C10 #13 H101 1 1 5 0 109.886 -0.663 0.022 -0.008 0.227 H101 C10 #13 C9 5 1 1 0 109.886 -0.663 0.003 0.000 0.070 C9 C10 #13 H102 1 1 5 0 109.268 -1.281 0.022 -0.016 0.227 H102 C10 #13 C9 5 1 1 0 109.268 -1.281 0.004 -0.001 0.070 C11 C10 #13 H101 1 1 5 0 109.882 -0.667 0.022 -0.008 0.227 H101 C10 #13 C11 5 1 1 0 109.882 -0.667 0.003 0.000 0.070 C11 C10 #13 H102 1 1 5 0 109.256 -1.293 0.022 -0.016 0.227 H102 C10 #13 C11 5 1 1 0 109.256 -1.293 0.004 -0.001 0.070 H101 C10 #13 H102 5 1 5 0 107.026 -1.810 0.003 -0.001 0.115 H102 C10 #13 H101 5 1 5 0 107.026 -1.810 0.004 -0.002 0.115 C10 C11 #14 C12 1 1 1 0 111.169 1.561 0.022 0.018 0.206 C12 C11 #14 C10 1 1 1 0 111.169 1.561 0.021 0.017 0.206 C10 C11 #14 H111 1 1 5 0 109.035 -1.514 0.022 -0.019 0.227 H111 C11 #14 C10 5 1 1 0 109.035 -1.514 0.003 -0.001 0.070 C10 C11 #14 H112 1 1 5 0 109.778 -0.771 0.022 -0.010 0.227 H112 C11 #14 C10 5 1 1 0 109.778 -0.771 0.002 0.000 0.070 C12 C11 #14 H111 1 1 5 0 109.620 -0.929 0.021 -0.011 0.227 H111 C11 #14 C12 5 1 1 0 109.620 -0.929 0.003 -0.001 0.070 C12 C11 #14 H112 1 1 5 0 109.906 -0.643 0.021 -0.008 0.227 H112 C11 #14 C12 5 1 1 0 109.906 -0.643 0.002 0.000 0.070 H111 C11 #14 H112 5 1 5 0 107.244 -1.592 0.003 -0.002 0.115 H112 C11 #14 H111 5 1 5 0 107.244 -1.592 0.002 -0.001 0.115 N1 C12 #15 C11 10 1 1 0 110.183 0.223 0.034 0.006 0.338 C11 C12 #15 N1 1 1 10 0 110.183 0.223 0.021 0.002 0.187 N1 C12 #15 H121 10 1 5 0 112.643 4.997 0.034 0.111 0.261 H121 C12 #15 N1 5 1 10 0 112.643 4.997 -0.002 -0.001 0.043 N1 C12 #15 H122 10 1 5 0 107.365 -0.281 0.034 -0.006 0.261 H122 C12 #15 N1 5 1 10 0 107.365 -0.281 0.004 0.000 0.043 C11 C12 #15 H121 1 1 5 0 109.624 -0.925 0.021 -0.011 0.227 H121 C12 #15 C11 5 1 1 0 109.624 -0.925 -0.002 0.000 0.070 C11 C12 #15 H122 1 1 5 0 110.222 -0.327 0.021 -0.004 0.227 H122 C12 #15 C11 5 1 1 0 110.222 -0.327 0.004 0.000 0.070 H121 C12 #15 H122 5 1 5 0 106.716 -2.120 -0.002 0.001 0.115 H122 C12 #15 H121 5 1 5 0 106.716 -2.120 0.004 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6641 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 N1 #10 16 3 37 10 -2.369 0.016 0.130 S1 C1 N1 C2 #3 16 3 10 37 2.569 0.019 0.130 C2 C1 N1 S1 #1 37 3 10 16 -2.361 0.016 0.130 C1 C2 C3 C7 #9 3 37 37 37 -0.513 0.000 0.027 C1 C2 C7 C3 #4 3 37 37 37 0.497 0.000 0.027 C3 C2 C7 C1 #2 37 37 37 3 -0.506 0.000 0.027 C2 C3 O1 C4 #6 37 37 6 37 0.654 0.000 0.048 C2 C3 C4 O1 #5 37 37 37 6 -0.653 0.000 0.048 O1 C3 C4 C2 #3 6 37 37 37 0.653 0.000 0.048 C3 C4 C5 H4 #17 37 37 37 5 -0.234 0.000 0.015 C3 C4 H4 C5 #7 37 37 5 37 0.237 0.000 0.015 C5 C4 H4 C3 #4 37 37 5 37 -0.232 0.000 0.015 C4 C5 C6 H5 #18 37 37 37 5 0.084 0.000 0.015 C4 C5 H5 C6 #8 37 37 5 37 -0.084 0.000 0.015 C6 C5 H5 C4 #6 37 37 5 37 0.084 0.000 0.015 C5 C6 C7 H6 #19 37 37 37 5 0.254 0.000 0.015 C5 C6 H6 C7 #9 37 37 5 37 -0.255 0.000 0.015 C7 C6 H6 C5 #7 37 37 5 37 0.254 0.000 0.015 C2 C7 C6 H7 #20 37 37 37 5 -0.293 0.000 0.015 C2 C7 H7 C6 #8 37 37 5 37 0.294 0.000 0.015 C6 C7 H7 C2 #3 37 37 5 37 -0.294 0.000 0.015 C1 N1 C8 C12 #15 3 10 1 1 -11.745 -0.060 -0.020 C1 N1 C12 C8 #11 3 10 1 1 11.780 -0.061 -0.020 C8 N1 C12 C1 #2 1 10 1 3 -10.666 -0.050 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1185 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 C2 #3 C3 16 3 37 37 1 -90.356 2.500 0.000 2.500 0.000 S1 C1 #2 C2 #3 C7 16 3 37 37 1 89.061 2.499 0.000 2.500 0.000 S1 C1 #2 N1 #10 C8 16 3 10 1 0 7.244 0.095 0.000 6.000 0.000 S1 C1 #2 N1 #10 C12 16 3 10 1 0 173.169 0.085 0.000 6.000 0.000 C1 C2 #3 C3 #4 O1 3 37 37 6 0 -1.349 0.004 0.000 7.000 0.000 C1 C2 #3 C3 #4 C4 3 37 37 37 0 179.407 0.001 0.000 7.000 0.000 C1 C2 #3 C7 #9 C6 3 37 37 37 0 -179.449 0.001 0.000 7.000 0.000 C1 C2 #3 C7 #9 H7 3 37 37 5 0 0.213 0.000 0.000 7.000 0.000 C1 N1 #10 C8 #11 C9 3 10 1 1 0 106.887 1.112 -1.027 0.694 0.948 C1 N1 #10 C8 #11 H81 3 10 1 5 0 -15.960 -1.938 -2.099 1.363 0.021 C1 N1 #10 C8 #11 H82 3 10 1 5 0 -133.107 0.413 -2.099 1.363 0.021 C1 N1 #10 C12 #15 C11 3 10 1 1 0 -107.236 1.118 -1.027 0.694 0.948 C1 N1 #10 C12 #15 H121 3 10 1 5 0 15.519 -1.945 -2.099 1.363 0.021 C1 N1 #10 C12 #15 H122 3 10 1 5 0 132.711 0.417 -2.099 1.363 0.021 C2 C1 #2 N1 #10 C8 37 3 10 1 2 -175.645 0.035 0.000 6.000 0.000 C2 C1 #2 N1 #10 C12 37 3 10 1 2 -9.720 0.171 0.000 6.000 0.000 C2 C3 #4 O1 #5 H1 37 37 6 29 0 169.787 0.088 0.000 2.801 0.000 C2 C3 #4 C4 #6 C5 37 37 37 37 0 0.009 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #6 H4 37 37 37 5 0 179.736 0.000 0.000 7.000 0.000 C2 C7 #9 C6 #8 C5 37 37 37 37 0 0.038 0.000 0.000 7.000 0.000 C2 C7 #9 C6 #8 H6 37 37 37 5 0 179.744 0.000 0.000 7.000 0.000 C3 C2 #3 C1 #2 N1 37 37 3 10 1 92.308 2.496 0.000 2.500 0.000 C3 C2 #3 C7 #9 C6 37 37 37 37 0 -0.024 0.000 0.000 7.000 0.000 C3 C2 #3 C7 #9 H7 37 37 37 5 0 179.638 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H5 37 37 37 5 0 -179.897 0.000 0.000 7.000 0.000 O1 C3 #4 C2 #3 C7 6 37 37 37 0 179.245 0.001 0.000 7.000 0.000 O1 C3 #4 C4 #6 C5 6 37 37 37 0 -179.238 0.001 0.000 7.000 0.000 O1 C3 #4 C4 #6 H4 6 37 37 5 0 0.489 0.001 0.000 7.000 0.000 C4 C3 #4 C2 #3 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C4 C3 #4 O1 #5 H1 37 37 6 29 0 -10.968 0.101 0.000 2.801 0.000 C4 C5 #7 C6 #8 C7 37 37 37 37 0 -0.029 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 H6 37 37 37 5 0 -179.735 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 H7 37 37 37 5 0 -179.624 0.000 0.000 7.000 0.000 C6 C5 #7 C4 #6 H4 37 37 37 5 0 -179.727 0.000 0.000 7.000 0.000 C7 C2 #3 C1 #2 N1 37 37 3 10 1 -88.275 2.498 0.000 2.500 0.000 C7 C6 #8 C5 #7 H5 37 37 37 5 0 179.874 0.000 0.000 7.000 0.000 N1 C8 #11 C9 #12 C10 10 1 1 1 0 55.503 0.004 0.000 0.000 0.300 N1 C8 #11 C9 #12 H91 10 1 1 5 0 -65.114 0.008 0.000 0.000 0.427 N1 C8 #11 C9 #12 H92 10 1 1 5 0 177.131 0.002 0.000 0.000 0.427 N1 C12 #15 C11 #14 C10 10 1 1 1 0 -54.785 0.006 0.000 0.000 0.300 N1 C12 #15 C11 #14 H111 10 1 1 5 0 65.836 0.010 0.000 0.000 0.427 N1 C12 #15 C11 #14 H112 10 1 1 5 0 -176.532 0.004 0.000 0.000 0.427 C8 N1 #10 C12 #15 C11 1 10 1 1 0 59.990 0.000 0.000 0.000 0.300 C8 N1 #10 C12 #15 H121 1 10 1 5 0 -177.256 0.004 0.000 0.000 0.779 C8 N1 #10 C12 #15 H122 1 10 1 5 0 -60.064 0.000 0.000 0.000 0.779 C8 C9 #12 C10 #13 C11 1 1 1 1 0 -52.136 0.521 0.103 0.681 0.332 C8 C9 #12 C10 #13 H101 1 1 1 5 0 -174.166 0.001 0.639 -0.630 0.264 C8 C9 #12 C10 #13 H102 1 1 1 5 0 68.686 -0.098 0.639 -0.630 0.264 C9 C8 #11 N1 #10 C12 1 1 10 1 0 -60.377 0.000 0.000 0.000 0.300 C9 C10 #13 C11 #14 C12 1 1 1 1 0 51.788 0.519 0.103 0.681 0.332 C9 C10 #13 C11 #14 H111 1 1 1 5 0 -69.177 -0.102 0.639 -0.630 0.264 C9 C10 #13 C11 #14 H112 1 1 1 5 0 173.608 0.002 0.639 -0.630 0.264 C10 C9 #12 C8 #11 H81 1 1 1 5 0 -179.987 0.000 0.639 -0.630 0.264 C10 C9 #12 C8 #11 H82 1 1 1 5 0 -62.760 -0.031 0.639 -0.630 0.264 C10 C11 #14 C12 #15 H121 1 1 1 5 0 -179.294 0.000 0.639 -0.630 0.264 C10 C11 #14 C12 #15 H122 1 1 1 5 0 63.526 -0.041 0.639 -0.630 0.264 C11 C10 #13 C9 #12 H91 1 1 1 5 0 68.730 -0.098 0.639 -0.630 0.264 C11 C10 #13 C9 #12 H92 1 1 1 5 0 -173.872 0.001 0.639 -0.630 0.264 C12 N1 #10 C8 #11 H81 1 10 1 5 0 176.776 0.006 0.000 0.000 0.779 C12 N1 #10 C8 #11 H82 1 10 1 5 0 59.630 0.000 0.000 0.000 0.779 C12 C11 #14 C10 #13 H101 1 1 1 5 0 173.819 0.001 0.639 -0.630 0.264 C12 C11 #14 C10 #13 H102 1 1 1 5 0 -69.041 -0.101 0.639 -0.630 0.264 H4 C4 #6 C5 #7 H5 5 37 37 5 0 0.370 0.000 0.000 7.000 0.000 H5 C5 #7 C6 #8 H6 5 37 37 5 0 0.168 0.000 0.000 7.000 0.000 H6 C6 #8 C7 #9 H7 5 37 37 5 0 0.082 0.000 0.000 7.000 0.000 H81 C8 #11 C9 #12 H91 5 1 1 5 0 59.396 -0.812 0.284 -1.386 0.314 H81 C8 #11 C9 #12 H92 5 1 1 5 0 -58.359 -0.788 0.284 -1.386 0.314 H82 C8 #11 C9 #12 H91 5 1 1 5 0 176.622 -0.002 0.284 -1.386 0.314 H82 C8 #11 C9 #12 H92 5 1 1 5 0 58.868 -0.800 0.284 -1.386 0.314 H91 C9 #12 C10 #13 H101 5 1 1 5 0 -53.299 -0.655 0.284 -1.386 0.314 H91 C9 #12 C10 #13 H102 5 1 1 5 0 -170.448 -0.017 0.284 -1.386 0.314 H92 C9 #12 C10 #13 H101 5 1 1 5 0 64.099 -0.914 0.284 -1.386 0.314 H92 C9 #12 C10 #13 H102 5 1 1 5 0 -53.050 -0.648 0.284 -1.386 0.314 H101 C10 #13 C11 #14 H111 5 1 1 5 0 52.854 -0.642 0.284 -1.386 0.314 H101 C10 #13 C11 #14 H112 5 1 1 5 0 -64.360 -0.919 0.284 -1.386 0.314 H102 C10 #13 C11 #14 H111 5 1 1 5 0 169.993 -0.019 0.284 -1.386 0.314 H102 C10 #13 C11 #14 H112 5 1 1 5 0 52.779 -0.640 0.284 -1.386 0.314 H111 C11 #14 C12 #15 H121 5 1 1 5 0 -58.673 -0.795 0.284 -1.386 0.314 H111 C11 #14 C12 #15 H122 5 1 1 5 0 -175.852 -0.003 0.284 -1.386 0.314 H112 C11 #14 C12 #15 H121 5 1 1 5 0 58.960 -0.802 0.284 -1.386 0.314 H112 C11 #14 C12 #15 H122 5 1 1 5 0 -58.220 -0.784 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 1.1332 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 41.513 31.965 69.314 -37.349 -1.021 10.568 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 S1 #1 3.565 0.767 1.859 -1.092 -2.160 4.459 0.128 O1 #5 S1 #1 3.696 0.084 0.609 -0.525 17.937 4.273 0.102 O1 #5 C1 #2 2.865 0.972 1.807 -0.835 -16.096 3.799 0.067 C4 #6 S1 #1 4.785 -0.110 0.051 -0.161 3.915 4.459 0.128 C4 #6 C1 #2 3.793 -0.045 0.175 -0.221 -3.439 4.095 0.067 C5 #7 S1 #1 5.268 -0.071 0.014 -0.085 3.559 4.459 0.128 C5 #7 C1 #2 4.275 -0.063 0.038 -0.101 -4.075 4.095 0.067 C5 #7 C2 #3 2.788 4.059 5.941 -1.882 -1.135 4.193 0.068 C5 #7 O1 #5 3.663 -0.046 0.155 -0.200 5.357 3.936 0.063 C6 #8 S1 #1 4.744 -0.113 0.057 -0.170 3.948 4.459 0.128 C6 #8 C1 #2 3.767 -0.040 0.191 -0.231 -3.463 4.095 0.067 C6 #8 C3 #4 2.797 3.929 5.772 -1.843 -1.083 4.193 0.068 C6 #8 O1 #5 4.163 -0.056 0.030 -0.087 6.296 3.936 0.063 C7 #9 S1 #1 3.511 0.988 2.192 -1.204 3.986 4.459 0.128 C7 #9 O1 #5 3.676 -0.048 0.148 -0.196 5.339 3.936 0.063 C7 #9 C4 #6 2.800 3.888 5.718 -1.830 1.966 4.193 0.068 N1 #10 C3 #4 3.364 0.199 0.656 -0.457 -3.973 4.055 0.068 N1 #10 O1 #5 3.520 -0.058 0.154 -0.212 32.696 3.742 0.071 N1 #10 C4 #6 4.602 -0.046 0.013 -0.059 7.069 4.055 0.068 N1 #10 C6 #8 4.547 -0.049 0.015 -0.064 7.153 4.055 0.068 N1 #10 C7 #9 3.290 0.314 0.842 -0.528 7.385 4.055 0.068 C8 #11 S1 #1 3.191 2.589 4.398 -1.809 -8.762 4.372 0.118 C8 #11 C2 #3 3.857 -0.057 0.133 -0.191 1.649 4.075 0.067 C8 #11 C3 #4 4.691 -0.042 0.011 -0.053 1.734 4.075 0.067 C8 #11 C7 #9 4.663 -0.043 0.011 -0.055 -3.172 4.075 0.067 C9 #12 S1 #1 4.121 -0.098 0.249 -0.348 0.000 4.372 0.118 C9 #12 C1 #2 3.474 0.025 0.344 -0.319 0.000 3.961 0.068 C9 #12 C2 #3 4.657 -0.044 0.012 -0.055 0.000 4.075 0.067 C10 #13 S1 #1 5.172 -0.065 0.013 -0.078 0.000 4.372 0.118 C10 #13 C1 #2 4.091 -0.065 0.045 -0.110 0.000 3.961 0.068 C10 #13 N1 #10 2.893 1.314 2.302 -0.988 0.000 3.914 0.070 C11 #14 S1 #1 4.905 -0.085 0.026 -0.111 0.000 4.372 0.118 C11 #14 C1 #2 3.481 0.021 0.335 -0.314 0.000 3.961 0.068 C11 #14 C2 #3 3.883 -0.060 0.122 -0.182 0.000 4.075 0.067 C11 #14 C3 #4 4.010 -0.066 0.082 -0.148 0.000 4.075 0.067 C11 #14 O1 #5 3.729 -0.068 0.078 -0.146 0.000 3.771 0.068 C11 #14 C8 #11 2.918 1.231 2.173 -0.942 0.000 3.938 0.068 C12 #15 S1 #1 4.120 -0.098 0.250 -0.348 -6.811 4.372 0.118 C12 #15 C2 #3 2.904 1.933 3.122 -1.189 2.181 4.075 0.067 C12 #15 C3 #4 3.495 0.077 0.438 -0.361 2.319 4.075 0.067 C12 #15 O1 #5 3.710 -0.068 0.083 -0.151 -14.112 3.771 0.068 C12 #15 C4 #6 4.488 -0.052 0.019 -0.071 -3.294 4.075 0.067 C12 #15 C6 #8 4.530 -0.050 0.017 -0.066 -3.264 4.075 0.067 C12 #15 C7 #9 3.551 0.038 0.364 -0.326 -4.151 4.075 0.067 C12 #15 C9 #12 2.919 1.226 2.166 -0.941 0.000 3.938 0.068 H1 #16 C2 #3 3.193 -0.025 0.070 -0.095 2.979 3.403 0.031 H1 #16 C4 #6 2.406 0.992 1.579 -0.588 -6.844 3.403 0.031 H4 #17 C2 #3 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025 H4 #17 O1 #5 2.650 0.224 0.532 -0.308 -7.369 3.325 0.035 H4 #17 C6 #8 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #17 C7 #9 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H4 #17 H1 #16 2.248 0.112 0.285 -0.173 9.756 2.792 0.021 H5 #18 C2 #3 3.875 -0.024 0.019 -0.043 1.094 3.793 0.025 H5 #18 C3 #4 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025 H5 #18 C7 #9 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H5 #18 H4 #17 2.467 0.061 0.206 -0.144 2.226 2.970 0.022 H6 #19 C2 #3 3.405 -0.005 0.094 -0.099 0.932 3.793 0.025 H6 #19 C3 #4 3.884 -0.024 0.018 -0.042 1.044 3.793 0.025 H6 #19 C4 #6 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H6 #19 H5 #18 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H7 #20 S1 #1 3.525 0.064 0.287 -0.223 -5.294 4.159 0.038 H7 #20 C1 #2 2.679 0.531 0.925 -0.394 4.843 3.633 0.027 H7 #20 C3 #4 3.414 -0.006 0.091 -0.098 0.890 3.793 0.025 H7 #20 C4 #6 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H7 #20 C5 #7 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H7 #20 N1 #10 3.322 -0.022 0.072 -0.094 -9.752 3.563 0.030 H7 #20 C12 #15 3.733 -0.027 0.018 -0.044 3.951 3.599 0.028 H7 #20 H6 #19 2.482 0.053 0.191 -0.138 2.213 2.970 0.022 H81 #21 S1 #1 2.705 2.803 4.016 -1.213 0.000 4.159 0.038 H81 #21 C1 #2 2.680 0.530 0.923 -0.393 0.000 3.633 0.027 H81 #21 C10 #13 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H81 #21 C12 #15 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H82 #22 S1 #1 4.014 -0.036 0.060 -0.096 0.000 4.159 0.038 H82 #22 C1 #2 3.281 -0.009 0.098 -0.107 0.000 3.633 0.027 H82 #22 C10 #13 2.790 0.276 0.568 -0.293 0.000 3.599 0.028 H82 #22 C11 #14 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H82 #22 C12 #15 2.662 0.524 0.919 -0.396 0.000 3.599 0.028 H91 #23 S1 #1 3.810 -0.021 0.114 -0.135 0.000 4.159 0.038 H91 #23 C1 #2 3.368 -0.019 0.071 -0.090 0.000 3.633 0.027 H91 #23 N1 #10 2.745 0.321 0.643 -0.323 0.000 3.563 0.030 H91 #23 C11 #14 2.833 0.217 0.482 -0.265 0.000 3.599 0.028 H91 #23 C12 #15 3.354 -0.021 0.068 -0.089 0.000 3.599 0.028 H91 #23 H81 #21 2.485 0.052 0.189 -0.138 0.000 2.970 0.022 H91 #23 H82 #22 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H92 #24 N1 #10 3.405 -0.027 0.053 -0.080 0.000 3.563 0.030 H92 #24 C11 #14 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H92 #24 H81 #21 2.483 0.053 0.191 -0.138 0.000 2.970 0.022 H92 #24 H82 #22 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H101 #25 N1 #10 3.864 -0.025 0.010 -0.035 0.000 3.563 0.030 H101 #25 C8 #11 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H101 #25 C12 #15 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H101 #25 H91 #23 2.445 0.074 0.227 -0.153 0.000 2.970 0.022 H101 #25 H92 #24 2.523 0.034 0.159 -0.125 0.000 2.970 0.022 H102 #26 N1 #10 3.352 -0.024 0.064 -0.089 0.000 3.563 0.030 H102 #26 C8 #11 2.826 0.227 0.497 -0.270 0.000 3.599 0.028 H102 #26 C12 #15 2.832 0.219 0.485 -0.266 0.000 3.599 0.028 H102 #26 H82 #22 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022 H102 #26 H91 #23 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022 H102 #26 H92 #24 2.444 0.075 0.229 -0.153 0.000 2.970 0.022 H111 #27 C1 #2 3.385 -0.020 0.067 -0.087 0.000 3.633 0.027 H111 #27 C2 #3 3.634 -0.023 0.042 -0.065 0.000 3.793 0.025 H111 #27 C3 #4 3.422 -0.007 0.089 -0.096 0.000 3.793 0.025 H111 #27 O1 #5 2.862 0.036 0.223 -0.187 0.000 3.325 0.035 H111 #27 N1 #10 2.754 0.306 0.621 -0.316 0.000 3.563 0.030 H111 #27 C8 #11 3.361 -0.021 0.066 -0.088 0.000 3.599 0.028 H111 #27 C9 #12 2.835 0.215 0.479 -0.264 0.000 3.599 0.028 H111 #27 H91 #23 2.702 -0.010 0.070 -0.080 0.000 2.970 0.022 H111 #27 H101 #25 2.440 0.078 0.232 -0.155 0.000 2.970 0.022 H111 #27 H102 #26 3.053 -0.021 0.015 -0.036 0.000 2.970 0.022 H112 #28 N1 #10 3.406 -0.027 0.053 -0.080 0.000 3.563 0.030 H112 #28 C8 #11 3.895 -0.023 0.010 -0.033 0.000 3.599 0.028 H112 #28 C9 #12 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H112 #28 H101 #25 2.524 0.034 0.158 -0.124 0.000 2.970 0.022 H112 #28 H102 #26 2.442 0.077 0.231 -0.154 0.000 2.970 0.022 H121 #29 S1 #1 4.375 -0.035 0.020 -0.055 0.000 4.159 0.038 H121 #29 C1 #2 2.683 0.521 0.911 -0.390 0.000 3.633 0.027 H121 #29 C2 #3 2.450 1.930 2.750 -0.819 0.000 3.793 0.025 H121 #29 C3 #4 2.911 0.279 0.552 -0.273 0.000 3.793 0.025 H121 #29 O1 #5 3.421 -0.034 0.024 -0.059 0.000 3.325 0.035 H121 #29 C4 #6 3.657 -0.023 0.039 -0.062 0.000 3.793 0.025 H121 #29 C5 #7 3.974 -0.023 0.013 -0.036 0.000 3.793 0.025 H121 #29 C6 #8 3.654 -0.023 0.039 -0.063 0.000 3.793 0.025 H121 #29 C7 #9 2.909 0.282 0.556 -0.274 0.000 3.793 0.025 H121 #29 C8 #11 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H121 #29 C10 #13 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H121 #29 H111 #27 2.478 0.055 0.195 -0.140 0.000 2.970 0.022 H121 #29 H112 #28 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H122 #30 C1 #2 3.281 -0.009 0.098 -0.107 0.000 3.633 0.027 H122 #30 C2 #3 3.713 -0.024 0.032 -0.057 0.000 3.793 0.025 H122 #30 C7 #9 4.055 -0.021 0.010 -0.032 0.000 3.793 0.025 H122 #30 C8 #11 2.664 0.516 0.909 -0.393 0.000 3.599 0.028 H122 #30 C9 #12 3.289 -0.014 0.087 -0.101 0.000 3.599 0.028 H122 #30 C10 #13 2.800 0.262 0.548 -0.286 0.000 3.599 0.028 H122 #30 H82 #22 2.407 0.101 0.270 -0.169 0.000 2.970 0.022 H122 #30 H102 #26 2.668 -0.005 0.082 -0.087 0.000 2.970 0.022 H122 #30 H111 #27 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H122 #30 H112 #28 2.491 0.049 0.184 -0.135 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 8-CYANOISOTHIAZOLOPENTATHIEPIN 981051416 New Structure Name/Conformational Index: ISTZCN10 RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 6 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S S3 #3 S S4 #4 S S5 #5 S S6 #6 STHI N1 #7 N5A N2 #8 NSP C1 #9 C5B C2 #10 C5B C3 #11 C5A C4 #12 CSP OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 15 S3 #3 15 S4 #4 15 S5 #5 15 S6 #6 44 N1 #7 65 N2 #8 42 C1 #9 64 C2 #10 64 C3 #11 63 C4 #12 4 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000 S5 #5 0.000 S6 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.055 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000 S5 #5 -0.055 S6 #6 0.181 N1 #7 -0.510 N2 #8 -0.557 C1 #9 0.344 C2 #10 0.055 C3 #11 0.060 C4 #12 0.537 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -33.40206 Bond Stretching 0.57026 Angle Bending 2.05809 Out-of-Plane Bending 0.00337 Stretch-Bend -0.34432 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -28.92364 Total Torsion -28.92364 Nonbonded vdW Repulsion 14.81402 vdW Attraction -14.06268 Net vdW 0.75134 Electrostatic -7.51716 RMS gradient = 2.77E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 S2 #2 15 15 0 2.055 2.050 0.005 0.004 2.531 S1 #1 C1 #9 15 64 0 1.764 1.747 0.017 0.072 3.548 S2 #2 S3 #3 15 15 0 2.050 2.050 0.000 0.000 2.531 S3 #3 S4 #4 15 15 0 2.050 2.050 0.000 0.000 2.531 S4 #4 S5 #5 15 15 0 2.054 2.050 0.004 0.003 2.531 S5 #5 C2 #10 15 64 0 1.765 1.747 0.018 0.083 3.548 S6 #6 N1 #7 44 65 0 1.654 1.684 -0.030 0.237 3.374 S6 #6 C3 #11 44 63 0 1.706 1.717 -0.011 0.031 3.589 N1 #7 C1 #9 65 64 0 1.333 1.335 -0.002 0.003 8.258 N2 #8 C4 #12 42 4 0 1.160 1.160 0.000 0.000 16.582 C1 #9 C2 #10 64 64 0 1.437 1.418 0.019 0.105 4.313 C2 #10 C3 #11 64 63 0 1.383 1.377 0.006 0.016 7.118 C3 #11 C4 #12 63 4 1 1.422 1.416 0.006 0.016 5.633 TOTAL BOND STRAIN ENERGY = 0.5703 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 S1 #1 C1 15 15 64 0 102.831 102.040 0.791 0.018 1.332 S1 S2 #2 S3 15 15 15 0 104.422 104.893 -0.471 0.007 1.413 S2 S3 #3 S4 15 15 15 0 104.744 104.893 -0.149 0.001 1.413 S3 S4 #4 S5 15 15 15 0 104.378 104.893 -0.515 0.008 1.413 S4 S5 #5 C2 15 15 64 0 102.823 102.040 0.783 0.018 1.332 N1 S6 #6 C3 65 44 63 0 96.246 94.137 2.109 0.217 2.261 S6 N1 #7 C1 44 65 64 0 108.709 103.829 4.880 0.721 1.430 S1 C1 #9 N1 15 64 65 0 117.362 121.049 -3.687 0.308 1.008 S1 C1 #9 C2 15 64 64 0 126.216 123.309 2.907 0.160 0.882 N1 C1 #9 C2 65 64 64 0 116.415 113.570 2.845 0.159 0.916 S5 C2 #10 C1 15 64 64 0 126.126 123.309 2.817 0.150 0.882 S5 C2 #10 C3 15 64 63 0 123.992 124.581 -0.589 0.007 0.870 C1 C2 #10 C3 64 64 63 0 109.875 108.239 1.636 0.050 0.866 S6 C3 #11 C2 44 63 64 0 108.752 108.480 0.272 0.001 0.853 S6 C3 #11 C4 44 63 4 1 123.125 126.602 -3.477 0.230 0.848 C2 C3 #11 C4 64 63 4 1 128.123 127.817 0.306 0.002 0.795 N2 C4 #12 C3 42 4 63 1 179.913 180.000 -0.087 0.000 0.474 TOTAL ANGLE STRAIN ENERGY = 2.0581 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 S1 #1 C1 15 15 64 0 102.831 0.791 0.005 0.002 0.250 C1 S1 #1 S2 64 15 15 0 102.831 0.791 0.017 0.008 0.250 S1 S2 #2 S3 15 15 15 0 104.422 -0.471 0.005 -0.001 0.250 S3 S2 #2 S1 15 15 15 0 104.422 -0.471 0.000 0.000 0.250 S2 S3 #3 S4 15 15 15 0 104.744 -0.149 0.000 0.000 0.250 S4 S3 #3 S2 15 15 15 0 104.744 -0.149 0.000 0.000 0.250 S3 S4 #4 S5 15 15 15 0 104.378 -0.515 0.000 0.000 0.250 S5 S4 #4 S3 15 15 15 0 104.378 -0.515 0.004 -0.001 0.250 S4 S5 #5 C2 15 15 64 0 102.823 0.783 0.004 0.002 0.250 C2 S5 #5 S4 64 15 15 0 102.823 0.783 0.018 0.009 0.250 N1 S6 #6 C3 65 44 63 0 96.246 2.109 -0.030 -0.157 0.978 C3 S6 #6 N1 63 44 65 0 96.246 2.109 -0.011 -0.049 0.857 S6 N1 #7 C1 44 65 64 0 108.709 4.880 -0.030 -0.303 0.816 C1 N1 #7 S6 64 65 44 0 108.709 4.880 -0.002 -0.016 0.543 S1 C1 #9 N1 15 64 65 0 117.362 -3.687 0.017 -0.079 0.500 N1 C1 #9 S1 65 64 15 0 117.362 -3.687 -0.002 0.007 0.300 S1 C1 #9 C2 15 64 64 0 126.216 2.907 0.017 0.062 0.500 C2 C1 #9 S1 64 64 15 0 126.216 2.907 0.019 0.041 0.300 N1 C1 #9 C2 65 64 64 0 116.415 2.845 -0.002 -0.007 0.403 C2 C1 #9 N1 64 64 65 0 116.415 2.845 0.019 0.011 0.079 S5 C2 #10 C1 15 64 64 0 126.126 2.817 0.018 0.065 0.500 C1 C2 #10 S5 64 64 15 0 126.126 2.817 0.019 0.040 0.300 S5 C2 #10 C3 15 64 63 0 123.992 -0.589 0.018 -0.014 0.500 C3 C2 #10 S5 63 64 15 0 123.992 -0.589 0.006 -0.003 0.300 C1 C2 #10 C3 64 64 63 0 109.875 1.636 0.019 0.002 0.030 C3 C2 #10 C1 63 64 64 0 109.875 1.636 0.006 0.005 0.206 S6 C3 #11 C2 44 63 64 0 108.752 0.272 -0.011 -0.004 0.581 C2 C3 #11 S6 64 63 44 0 108.752 0.272 0.006 0.002 0.426 S6 C3 #11 C4 44 63 4 1 123.125 -3.477 -0.011 0.047 0.500 C4 C3 #11 S6 4 63 44 1 123.125 -3.477 0.006 -0.016 0.300 C2 C3 #11 C4 64 63 4 1 128.123 0.306 0.006 0.001 0.300 C4 C3 #11 C2 4 63 64 1 128.123 0.306 0.006 0.001 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3443 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 N1 C2 #10 15 64 65 64 -0.792 0.001 0.040 S1 C1 C2 N1 #7 15 64 64 65 0.872 0.001 0.040 N1 C1 C2 S1 #1 65 64 64 15 -0.786 0.001 0.040 S5 C2 C1 C3 #11 15 64 64 63 -0.812 0.001 0.040 S5 C2 C3 C1 #9 15 64 63 64 0.791 0.001 0.040 C1 C2 C3 S5 #5 64 64 63 15 -0.698 0.000 0.040 S6 C3 C2 C4 #12 44 63 64 4 -0.118 0.000 0.050 S6 C3 C4 C2 #10 44 63 4 64 0.134 0.000 0.050 C2 C3 C4 S6 #6 64 63 4 44 -0.143 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0034 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 S2 #2 S3 #3 S4 15 15 15 15 0 -77.250 -8.560 -1.400 -8.300 1.000 S1 C1 #9 N1 #7 S6 15 64 65 44 0 179.641 0.000 0.000 7.000 0.000 S1 C1 #9 C2 #10 S5 15 64 64 15 0 -0.081 0.000 0.000 7.000 0.000 S1 C1 #9 C2 #10 C3 15 64 64 63 0 -179.217 0.001 0.000 7.000 0.000 S2 S1 #1 C1 #9 N1 15 15 64 65 0 105.584 1.320 0.000 1.423 0.000 S2 S1 #1 C1 #9 C2 15 15 64 64 0 -75.398 1.333 0.000 1.423 0.000 S2 S3 #3 S4 #4 S5 15 15 15 15 0 77.238 -8.559 -1.400 -8.300 1.000 S3 S2 #2 S1 #1 C1 15 15 15 64 0 88.175 -8.562 -1.400 -8.300 1.000 S3 S4 #4 S5 #5 C2 15 15 15 64 0 -88.210 -8.561 -1.400 -8.300 1.000 S4 S5 #5 C2 #10 C1 15 15 64 64 0 75.550 1.334 0.000 1.423 0.000 S4 S5 #5 C2 #10 C3 15 15 64 63 0 -105.430 1.322 0.000 1.423 0.000 S5 C2 #10 C1 #9 N1 15 64 64 65 0 178.945 0.002 0.000 7.000 0.000 S5 C2 #10 C3 #11 S6 15 64 63 44 0 -179.389 0.001 0.000 7.000 0.000 S5 C2 #10 C3 #11 C4 15 64 63 4 0 0.762 0.001 0.000 7.000 0.000 S6 N1 #7 C1 #9 C2 44 65 64 64 0 0.526 0.001 0.000 7.000 0.000 S6 C3 #11 C2 #10 C1 44 63 64 64 0 -0.230 0.000 0.000 7.000 0.000 N1 S6 #6 C3 #11 C2 65 44 63 64 0 0.463 0.000 0.000 7.000 0.000 N1 S6 #6 C3 #11 C4 65 44 63 4 0 -179.679 0.000 0.000 7.000 0.000 N1 C1 #9 C2 #10 C3 65 64 64 63 0 -0.191 0.000 0.000 7.000 0.000 C1 N1 #7 S6 #6 C3 64 65 44 63 0 -0.562 0.001 0.000 7.000 0.000 C1 C2 #10 C3 #11 C4 64 64 63 4 0 179.920 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -28.9236 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -6.766 0.751 14.814 -14.063 -7.517 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S4 #4 S1 #1 3.957 -0.098 0.926 -1.024 0.000 4.369 0.268 S5 #5 S1 #1 3.520 1.411 3.593 -2.183 0.211 4.369 0.268 S5 #5 S2 #2 3.955 -0.096 0.930 -1.026 0.000 4.369 0.268 S6 #6 S1 #1 4.119 -0.223 0.565 -0.788 -0.594 4.369 0.268 S6 #6 S2 #2 5.088 -0.161 0.036 -0.197 0.000 4.369 0.268 S6 #6 S4 #4 5.181 -0.146 0.029 -0.175 0.000 4.369 0.268 S6 #6 S5 #5 4.242 -0.260 0.390 -0.650 -0.577 4.369 0.268 N1 #7 S2 #2 3.836 -0.080 0.363 -0.443 0.000 4.162 0.130 N1 #7 S4 #4 4.821 -0.080 0.019 -0.099 0.000 4.162 0.130 N1 #7 S5 #5 4.036 -0.126 0.192 -0.318 1.708 4.162 0.130 N2 #8 S5 #5 4.006 -0.123 0.212 -0.334 2.509 4.162 0.130 N2 #8 S6 #6 3.794 -0.061 0.415 -0.476 -6.523 4.162 0.130 C1 #9 S3 #3 3.928 -0.073 0.399 -0.473 0.000 4.286 0.134 C1 #9 S4 #4 3.690 0.135 0.843 -0.709 0.000 4.286 0.134 C2 #10 S2 #2 3.689 0.136 0.846 -0.710 0.000 4.286 0.134 C2 #10 S3 #3 3.927 -0.073 0.399 -0.473 0.000 4.286 0.134 C2 #10 N2 #8 3.605 0.001 0.293 -0.292 -2.088 4.055 0.068 C3 #11 S1 #1 4.014 -0.105 0.305 -0.410 -0.202 4.286 0.134 C3 #11 S2 #2 4.819 -0.095 0.029 -0.124 0.000 4.286 0.134 C3 #11 S3 #3 5.174 -0.066 0.011 -0.077 0.000 4.286 0.134 C3 #11 S4 #4 3.939 -0.078 0.385 -0.464 0.000 4.286 0.134 C4 #12 S4 #4 4.406 -0.128 0.089 -0.216 0.000 4.268 0.133 C4 #12 S5 #5 3.266 1.579 3.087 -1.509 -2.219 4.268 0.133 C4 #12 N1 #7 3.890 -0.065 0.108 -0.173 -17.299 4.032 0.068 C4 #12 C1 #9 3.696 0.007 0.306 -0.299 12.277 4.174 0.068 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-(2',3'-DIMETHYLPHENYL)-4-METHYL-(CDELTA-4--THIAZOLINE-2-T 981051416 New Structure Name/Conformational Index: JABGAU RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S=C C1 #3 C=SN N1 #4 NC=S C2 #5 C=C C3 #6 C=C C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CR C11 #14 CR C12 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 16 C1 #3 3 N1 #4 10 C2 #5 2 C3 #6 2 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 1 C11 #14 1 C12 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 C1 #3 0.000 N1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.242 S2 #2 -0.380 C1 #3 0.581 N1 #4 -0.286 C2 #5 -0.029 C3 #6 -0.049 C4 #7 0.117 C5 #8 -0.143 C6 #9 -0.143 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 C10 #13 0.143 C11 #14 0.143 C12 #15 0.138 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 58.72263 Bond Stretching 4.12415 Angle Bending 9.32710 Out-of-Plane Bending 0.01804 Stretch-Bend -0.30971 Bond Torsion Rotatable Bonds 20.67434 Ring Bonds 0.19667 Total Torsion 20.87102 Nonbonded vdW Repulsion 59.72096 vdW Attraction -34.12963 Net vdW 25.59133 Electrostatic -0.89930 RMS gradient = 3.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #3 15 3 0 1.780 1.748 0.032 0.243 3.536 S1 #1 C3 #6 15 2 0 1.729 1.720 0.009 0.025 3.896 S2 #2 C1 #3 16 3 0 1.670 1.665 0.005 0.008 4.735 C1 #3 N1 #4 3 10 0 1.408 1.369 0.039 0.580 5.829 N1 #4 C2 #5 10 2 0 1.397 1.362 0.035 0.521 6.329 N1 #4 C4 #7 10 37 0 1.421 1.395 0.026 0.252 5.482 C2 #5 C3 #6 2 2 0 1.340 1.333 0.007 0.031 9.505 C2 #5 C12 #15 2 1 0 1.495 1.482 0.013 0.051 4.539 C3 #6 H4 #19 2 5 0 1.082 1.083 -0.001 0.001 5.170 C4 #7 C5 #8 37 37 0 1.413 1.374 0.039 0.557 5.573 C4 #7 C9 #12 37 37 0 1.402 1.374 0.028 0.300 5.573 C5 #8 C6 #9 37 37 0 1.416 1.374 0.042 0.636 5.573 C5 #8 C11 #14 37 1 0 1.508 1.486 0.022 0.172 4.957 C6 #9 C7 #10 37 37 0 1.405 1.374 0.031 0.358 5.573 C6 #9 C10 #13 37 1 0 1.506 1.486 0.020 0.138 4.957 C7 #10 C8 #11 37 37 0 1.392 1.374 0.018 0.126 5.573 C7 #10 H1 #16 37 5 0 1.088 1.084 0.004 0.008 5.306 C8 #11 C9 #12 37 37 0 1.390 1.374 0.016 0.105 5.573 C8 #11 H2 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #12 H3 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #13 H11 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #13 H12 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #13 H13 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #14 H5 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #14 H6 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #14 H7 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C12 #15 H8 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #15 H9 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C12 #15 H10 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 4.1242 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 3 15 2 0 91.723 98.813 -7.090 1.524 1.318 S1 C1 #3 S2 15 3 16 0 122.313 124.329 -2.016 0.089 0.981 S1 C1 #3 N1 15 3 10 0 107.708 112.206 -4.498 0.534 1.167 S2 C1 #3 N1 16 3 10 0 129.956 123.150 6.806 0.972 1.005 C1 N1 #4 C2 3 10 2 0 114.289 120.703 -6.414 0.942 1.000 C1 N1 #4 C4 3 10 37 0 122.081 118.596 3.485 0.266 1.023 C2 N1 #4 C4 2 10 37 0 123.524 121.506 2.018 0.086 0.977 N1 C2 #5 C3 10 2 2 0 113.849 120.828 -6.979 1.123 1.003 N1 C2 #5 C12 10 2 1 0 121.869 116.707 5.162 0.571 1.015 C3 C2 #5 C12 2 2 1 0 124.243 122.141 2.102 0.064 0.672 S1 C3 #6 C2 15 2 2 0 112.385 121.553 -9.168 1.825 0.931 S1 C3 #6 H4 15 2 5 0 122.181 119.562 2.619 0.081 0.546 C2 C3 #6 H4 2 2 5 0 125.431 121.004 4.427 0.223 0.535 N1 C4 #7 C5 10 37 37 0 121.749 117.918 3.831 0.321 1.025 N1 C4 #7 C9 10 37 37 0 117.773 117.918 -0.145 0.000 1.025 C5 C4 #7 C9 37 37 37 0 120.475 119.977 0.498 0.004 0.669 C4 C5 #8 C6 37 37 37 0 118.693 119.977 -1.284 0.024 0.669 C4 C5 #8 C11 37 37 1 0 121.514 120.419 1.095 0.021 0.803 C6 C5 #8 C11 37 37 1 0 119.791 120.419 -0.628 0.007 0.803 C5 C6 #9 C7 37 37 37 0 119.710 119.977 -0.267 0.001 0.669 C5 C6 #9 C10 37 37 1 0 121.676 120.419 1.257 0.028 0.803 C7 C6 #9 C10 37 37 1 0 118.600 120.419 -1.819 0.059 0.803 C6 C7 #10 C8 37 37 37 0 120.921 119.977 0.944 0.013 0.669 C6 C7 #10 H1 37 37 5 0 120.260 120.571 -0.311 0.001 0.563 C8 C7 #10 H1 37 37 5 0 118.819 120.571 -1.752 0.038 0.563 C7 C8 #11 C9 37 37 37 0 119.768 119.977 -0.209 0.001 0.669 C7 C8 #11 H2 37 37 5 0 120.085 120.571 -0.486 0.003 0.563 C9 C8 #11 H2 37 37 5 0 120.142 120.571 -0.429 0.002 0.563 C4 C9 #12 C8 37 37 37 0 120.378 119.977 0.401 0.002 0.669 C4 C9 #12 H3 37 37 5 0 120.293 120.571 -0.278 0.001 0.563 C8 C9 #12 H3 37 37 5 0 119.317 120.571 -1.254 0.020 0.563 C6 C10 #13 H11 37 1 5 0 110.647 109.491 1.156 0.018 0.627 C6 C10 #13 H12 37 1 5 0 110.151 109.491 0.660 0.006 0.627 C6 C10 #13 H13 37 1 5 0 111.459 109.491 1.968 0.052 0.627 H11 C10 #13 H12 5 1 5 0 109.602 108.836 0.766 0.007 0.516 H11 C10 #13 H13 5 1 5 0 106.968 108.836 -1.868 0.040 0.516 H12 C10 #13 H13 5 1 5 0 107.919 108.836 -0.917 0.010 0.516 C5 C11 #14 H5 37 1 5 0 112.612 109.491 3.121 0.131 0.627 C5 C11 #14 H6 37 1 5 0 110.630 109.491 1.139 0.018 0.627 C5 C11 #14 H7 37 1 5 0 110.121 109.491 0.630 0.005 0.627 H5 C11 #14 H6 5 1 5 0 105.780 108.836 -3.056 0.108 0.516 H5 C11 #14 H7 5 1 5 0 108.488 108.836 -0.348 0.001 0.516 H6 C11 #14 H7 5 1 5 0 109.062 108.836 0.226 0.001 0.516 C2 C12 #15 H8 2 1 5 0 110.931 110.292 0.639 0.006 0.632 C2 C12 #15 H9 2 1 5 0 111.292 110.292 1.000 0.014 0.632 C2 C12 #15 H10 2 1 5 0 111.019 110.292 0.727 0.007 0.632 H8 C12 #15 H9 5 1 5 0 107.232 108.836 -1.604 0.029 0.516 H8 C12 #15 H10 5 1 5 0 108.936 108.836 0.100 0.000 0.516 H9 C12 #15 H10 5 1 5 0 107.274 108.836 -1.562 0.028 0.516 TOTAL ANGLE STRAIN ENERGY = 9.3271 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 3 15 2 0 91.723 -7.090 0.032 -0.170 0.300 C3 S1 #1 C1 2 15 3 0 91.723 -7.090 0.009 -0.050 0.300 S1 C1 #3 S2 15 3 16 0 122.313 -2.016 0.032 -0.081 0.500 S2 C1 #3 S1 16 3 15 0 122.313 -2.016 0.005 -0.012 0.500 S1 C1 #3 N1 15 3 10 0 107.708 -4.498 0.032 -0.180 0.500 N1 C1 #3 S1 10 3 15 0 107.708 -4.498 0.039 -0.131 0.300 S2 C1 #3 N1 16 3 10 0 129.956 6.806 0.005 0.041 0.500 N1 C1 #3 S2 10 3 16 0 129.956 6.806 0.039 0.198 0.300 C1 N1 #4 C2 3 10 2 0 114.289 -6.414 0.039 -0.187 0.300 C2 N1 #4 C1 2 10 3 0 114.289 -6.414 0.035 -0.169 0.300 C1 N1 #4 C4 3 10 37 0 122.081 3.485 0.039 0.101 0.300 C4 N1 #4 C1 37 10 3 0 122.081 3.485 0.026 0.068 0.300 C2 N1 #4 C4 2 10 37 0 123.524 2.018 0.035 0.053 0.300 C4 N1 #4 C2 37 10 2 0 123.524 2.018 0.026 0.039 0.300 N1 C2 #5 C3 10 2 2 0 113.849 -6.979 0.035 -0.184 0.300 C3 C2 #5 N1 2 2 10 0 113.849 -6.979 0.007 -0.035 0.300 N1 C2 #5 C12 10 2 1 0 121.869 5.162 0.035 0.136 0.300 C12 C2 #5 N1 1 2 10 0 121.869 5.162 0.013 0.049 0.300 C3 C2 #5 C12 2 2 1 0 124.243 2.102 0.007 0.007 0.207 C12 C2 #5 C3 1 2 2 0 124.243 2.102 0.013 0.013 0.203 S1 C3 #6 C2 15 2 2 0 112.385 -9.168 0.009 -0.109 0.500 C2 C3 #6 S1 2 2 15 0 112.385 -9.168 0.007 -0.046 0.300 S1 C3 #6 H4 15 2 5 0 122.181 2.619 0.009 0.022 0.350 H4 C3 #6 S1 5 2 15 0 122.181 2.619 -0.001 0.000 0.050 C2 C3 #6 H4 2 2 5 0 125.431 4.427 0.007 0.015 0.207 H4 C3 #6 C2 5 2 2 0 125.431 4.427 -0.001 -0.002 0.157 N1 C4 #7 C5 10 37 37 0 121.749 3.831 0.026 0.075 0.300 C5 C4 #7 N1 37 37 10 0 121.749 3.831 0.039 0.112 0.300 N1 C4 #7 C9 10 37 37 0 117.773 -0.145 0.026 -0.003 0.300 C9 C4 #7 N1 37 37 10 0 117.773 -0.145 0.028 -0.003 0.300 C5 C4 #7 C9 37 37 37 0 120.475 0.498 0.039 -0.020 -0.411 C9 C4 #7 C5 37 37 37 0 120.475 0.498 0.028 -0.014 -0.411 C4 C5 #8 C6 37 37 37 0 118.693 -1.284 0.039 0.051 -0.411 C6 C5 #8 C4 37 37 37 0 118.693 -1.284 0.042 0.055 -0.411 C4 C5 #8 C11 37 37 1 0 121.514 1.095 0.039 0.033 0.311 C11 C5 #8 C4 1 37 37 0 121.514 1.095 0.022 0.030 0.485 C6 C5 #8 C11 37 37 1 0 119.791 -0.628 0.042 -0.020 0.311 C11 C5 #8 C6 1 37 37 0 119.791 -0.628 0.022 -0.017 0.485 C5 C6 #9 C7 37 37 37 0 119.710 -0.267 0.042 0.011 -0.411 C7 C6 #9 C5 37 37 37 0 119.710 -0.267 0.031 0.008 -0.411 C5 C6 #9 C10 37 37 1 0 121.676 1.257 0.042 0.041 0.311 C10 C6 #9 C5 1 37 37 0 121.676 1.257 0.020 0.031 0.485 C7 C6 #9 C10 37 37 1 0 118.600 -1.819 0.031 -0.044 0.311 C10 C6 #9 C7 1 37 37 0 118.600 -1.819 0.020 -0.044 0.485 C6 C7 #10 C8 37 37 37 0 120.921 0.944 0.031 -0.030 -0.411 C8 C7 #10 C6 37 37 37 0 120.921 0.944 0.018 -0.018 -0.411 C6 C7 #10 H1 37 37 5 0 120.260 -0.311 0.031 -0.006 0.250 H1 C7 #10 C6 5 37 37 0 120.260 -0.311 0.004 -0.001 0.279 C8 C7 #10 H1 37 37 5 0 118.819 -1.752 0.018 -0.020 0.250 H1 C7 #10 C8 5 37 37 0 118.819 -1.752 0.004 -0.006 0.279 C7 C8 #11 C9 37 37 37 0 119.768 -0.209 0.018 0.004 -0.411 C9 C8 #11 C7 37 37 37 0 119.768 -0.209 0.016 0.004 -0.411 C7 C8 #11 H2 37 37 5 0 120.085 -0.486 0.018 -0.006 0.250 H2 C8 #11 C7 5 37 37 0 120.085 -0.486 0.003 -0.001 0.279 C9 C8 #11 H2 37 37 5 0 120.142 -0.429 0.016 -0.004 0.250 H2 C8 #11 C9 5 37 37 0 120.142 -0.429 0.003 -0.001 0.279 C4 C9 #12 C8 37 37 37 0 120.378 0.401 0.028 -0.012 -0.411 C8 C9 #12 C4 37 37 37 0 120.378 0.401 0.016 -0.007 -0.411 C4 C9 #12 H3 37 37 5 0 120.293 -0.278 0.028 -0.005 0.250 H3 C9 #12 C4 5 37 37 0 120.293 -0.278 0.003 -0.001 0.279 C8 C9 #12 H3 37 37 5 0 119.317 -1.254 0.016 -0.013 0.250 H3 C9 #12 C8 5 37 37 0 119.317 -1.254 0.003 -0.003 0.279 C6 C10 #13 H11 37 1 5 0 110.647 1.156 0.020 0.017 0.287 H11 C10 #13 C6 5 1 37 0 110.647 1.156 0.002 0.000 0.074 C6 C10 #13 H12 37 1 5 0 110.151 0.660 0.020 0.010 0.287 H12 C10 #13 C6 5 1 37 0 110.151 0.660 0.001 0.000 0.074 C6 C10 #13 H13 37 1 5 0 111.459 1.968 0.020 0.028 0.287 H13 C10 #13 C6 5 1 37 0 111.459 1.968 0.002 0.001 0.074 H11 C10 #13 H12 5 1 5 0 109.602 0.766 0.002 0.000 0.115 H12 C10 #13 H11 5 1 5 0 109.602 0.766 0.001 0.000 0.115 H11 C10 #13 H13 5 1 5 0 106.968 -1.868 0.002 -0.001 0.115 H13 C10 #13 H11 5 1 5 0 106.968 -1.868 0.002 -0.001 0.115 H12 C10 #13 H13 5 1 5 0 107.919 -0.917 0.001 0.000 0.115 H13 C10 #13 H12 5 1 5 0 107.919 -0.917 0.002 -0.001 0.115 C5 C11 #14 H5 37 1 5 0 112.612 3.121 0.022 0.051 0.287 H5 C11 #14 C5 5 1 37 0 112.612 3.121 0.001 0.000 0.074 C5 C11 #14 H6 37 1 5 0 110.630 1.139 0.022 0.018 0.287 H6 C11 #14 C5 5 1 37 0 110.630 1.139 0.002 0.000 0.074 C5 C11 #14 H7 37 1 5 0 110.121 0.630 0.022 0.010 0.287 H7 C11 #14 C5 5 1 37 0 110.121 0.630 0.001 0.000 0.074 H5 C11 #14 H6 5 1 5 0 105.780 -3.056 0.001 -0.001 0.115 H6 C11 #14 H5 5 1 5 0 105.780 -3.056 0.002 -0.002 0.115 H5 C11 #14 H7 5 1 5 0 108.488 -0.348 0.001 0.000 0.115 H7 C11 #14 H5 5 1 5 0 108.488 -0.348 0.001 0.000 0.115 H6 C11 #14 H7 5 1 5 0 109.062 0.226 0.002 0.000 0.115 H7 C11 #14 H6 5 1 5 0 109.062 0.226 0.001 0.000 0.115 C2 C12 #15 H8 2 1 5 0 110.931 0.639 0.013 0.005 0.234 H8 C12 #15 C2 5 1 2 0 110.931 0.639 0.002 0.000 0.088 C2 C12 #15 H9 2 1 5 0 111.292 1.000 0.013 0.007 0.234 H9 C12 #15 C2 5 1 2 0 111.292 1.000 0.003 0.001 0.088 C2 C12 #15 H10 2 1 5 0 111.019 0.727 0.013 0.005 0.234 H10 C12 #15 C2 5 1 2 0 111.019 0.727 0.001 0.000 0.088 H8 C12 #15 H9 5 1 5 0 107.232 -1.604 0.002 -0.001 0.115 H9 C12 #15 H8 5 1 5 0 107.232 -1.604 0.003 -0.001 0.115 H8 C12 #15 H10 5 1 5 0 108.936 0.100 0.002 0.000 0.115 H10 C12 #15 H8 5 1 5 0 108.936 0.100 0.001 0.000 0.115 H9 C12 #15 H10 5 1 5 0 107.274 -1.562 0.003 -0.001 0.115 H10 C12 #15 H9 5 1 5 0 107.274 -1.562 0.001 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3097 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 S2 N1 #4 15 3 16 10 -1.528 0.007 0.130 S1 C1 N1 S2 #2 15 3 10 16 1.356 0.005 0.130 S2 C1 N1 S1 #1 16 3 10 15 -1.685 0.008 0.130 C1 N1 C2 C4 #7 3 10 2 37 3.067 -0.004 -0.020 C1 N1 C4 C2 #5 3 10 37 2 -3.299 -0.005 -0.020 C2 N1 C4 C1 #3 2 10 37 3 3.353 -0.005 -0.020 N1 C2 C3 C12 #15 10 2 2 1 -1.855 0.002 0.020 N1 C2 C12 C3 #6 10 2 1 2 1.998 0.002 0.020 C3 C2 C12 N1 #4 2 2 1 10 -2.052 0.002 0.020 S1 C3 C2 H4 #19 15 2 2 5 0.432 0.000 0.020 S1 C3 H4 C2 #5 15 2 5 2 -0.472 0.000 0.020 C2 C3 H4 S1 #1 2 2 5 15 0.491 0.000 0.020 N1 C4 C5 C9 #12 10 37 37 37 0.558 0.000 0.035 N1 C4 C9 C5 #8 10 37 37 37 -0.537 0.000 0.035 C5 C4 C9 N1 #4 37 37 37 10 0.551 0.000 0.035 C4 C5 C6 C11 #14 37 37 37 1 0.505 0.000 0.040 C4 C5 C11 C6 #9 37 37 1 37 -0.519 0.000 0.040 C6 C5 C11 C4 #7 37 37 1 37 0.510 0.000 0.040 C5 C6 C7 C10 #13 37 37 37 1 -1.122 0.001 0.040 C5 C6 C10 C7 #10 37 37 1 37 1.145 0.001 0.040 C7 C6 C10 C5 #8 37 37 1 37 -1.110 0.001 0.040 C6 C7 C8 H1 #16 37 37 37 5 0.261 0.000 0.015 C6 C7 H1 C8 #11 37 37 5 37 -0.259 0.000 0.015 C8 C7 H1 C6 #9 37 37 5 37 0.256 0.000 0.015 C7 C8 C9 H2 #17 37 37 37 5 0.697 0.000 0.015 C7 C8 H2 C9 #12 37 37 5 37 -0.700 0.000 0.015 C9 C8 H2 C7 #10 37 37 5 37 0.700 0.000 0.015 C4 C9 C8 H3 #18 37 37 37 5 -1.117 0.000 0.015 C4 C9 H3 C8 #11 37 37 5 37 1.116 0.000 0.015 C8 C9 H3 C4 #7 37 37 5 37 -1.105 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0180 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #3 N1 #4 C2 15 3 10 2 0 -2.315 0.010 0.000 6.000 0.000 S1 C1 #3 N1 #4 C4 15 3 10 37 0 -178.695 0.003 0.000 6.000 0.000 S1 C3 #6 C2 #5 N1 15 2 2 10 0 -0.538 0.001 0.000 12.000 0.000 S1 C3 #6 C2 #5 C12 15 2 2 1 0 -178.294 0.011 0.000 12.000 0.000 S2 C1 #3 S1 #1 C3 16 3 15 2 0 -176.725 0.005 0.000 1.423 0.000 S2 C1 #3 N1 #4 C2 16 3 10 2 0 175.916 0.030 0.000 6.000 0.000 S2 C1 #3 N1 #4 C4 16 3 10 37 0 -0.463 0.000 0.000 6.000 0.000 C1 S1 #1 C3 #6 C2 3 15 2 2 0 -0.691 0.000 0.000 1.423 0.000 C1 S1 #1 C3 #6 H4 3 15 2 5 0 179.820 0.000 0.000 1.423 0.000 C1 N1 #4 C2 #5 C3 3 10 2 2 0 1.934 0.007 0.000 6.000 0.000 C1 N1 #4 C2 #5 C12 3 10 2 1 0 179.749 0.000 0.000 6.000 0.000 C1 N1 #4 C4 #7 C5 3 10 37 37 0 -77.329 5.711 0.000 6.000 0.000 C1 N1 #4 C4 #7 C9 3 10 37 37 0 103.302 5.682 0.000 6.000 0.000 N1 C1 #3 S1 #1 C3 10 3 15 2 0 1.671 0.001 0.000 1.423 0.000 N1 C2 #5 C3 #6 H4 10 2 2 5 0 178.932 0.004 0.000 12.000 0.000 N1 C2 #5 C12 #15 H8 10 2 1 5 0 -54.116 0.000 0.000 0.000 0.000 N1 C2 #5 C12 #15 H9 10 2 1 5 0 -173.421 0.000 0.000 0.000 0.000 N1 C2 #5 C12 #15 H10 10 2 1 5 0 67.161 0.000 0.000 0.000 0.000 N1 C4 #7 C5 #8 C6 10 37 37 37 0 177.924 0.009 0.000 7.000 0.000 N1 C4 #7 C5 #8 C11 10 37 37 1 0 -1.484 0.005 0.000 7.000 0.000 N1 C4 #7 C9 #12 C8 10 37 37 37 0 -179.293 0.001 0.000 7.000 0.000 N1 C4 #7 C9 #12 H3 10 37 37 5 0 -0.587 0.001 0.000 7.000 0.000 C2 N1 #4 C4 #7 C5 2 10 37 37 0 106.630 5.509 0.000 6.000 0.000 C2 N1 #4 C4 #7 C9 2 10 37 37 0 -72.739 5.472 0.000 6.000 0.000 C3 C2 #5 N1 #4 C4 2 2 10 37 0 178.254 0.006 0.000 6.000 0.000 C3 C2 #5 C12 #15 H8 2 2 1 5 0 123.467 -0.704 0.501 -0.410 -0.535 C3 C2 #5 C12 #15 H9 2 2 1 5 0 4.162 -0.030 0.501 -0.410 -0.535 C3 C2 #5 C12 #15 H10 2 2 1 5 0 -115.256 -0.719 0.501 -0.410 -0.535 C4 N1 #4 C2 #5 C12 37 10 2 1 0 -3.930 0.028 0.000 6.000 0.000 C4 C5 #8 C6 #9 C7 37 37 37 37 0 2.593 0.014 0.000 7.000 0.000 C4 C5 #8 C6 #9 C10 37 37 37 1 0 -178.726 0.003 0.000 7.000 0.000 C4 C5 #8 C11 #14 H5 37 37 1 5 0 -17.642 0.275 0.000 -0.420 0.391 C4 C5 #8 C11 #14 H6 37 37 1 5 0 -135.778 0.124 0.000 -0.420 0.391 C4 C5 #8 C11 #14 H7 37 37 1 5 0 103.586 -0.074 0.000 -0.420 0.391 C4 C9 #12 C8 #11 C7 37 37 37 37 0 0.230 0.000 0.000 7.000 0.000 C4 C9 #12 C8 #11 H2 37 37 37 5 0 179.424 0.001 0.000 7.000 0.000 C5 C4 #7 C9 #12 C8 37 37 37 37 0 1.330 0.004 0.000 7.000 0.000 C5 C4 #7 C9 #12 H3 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 C8 37 37 37 37 0 -1.092 0.003 0.000 7.000 0.000 C5 C6 #9 C7 #10 H1 37 37 37 5 0 179.210 0.001 0.000 7.000 0.000 C5 C6 #9 C10 #13 H11 37 37 1 5 0 50.456 -0.226 0.000 -0.420 0.391 C5 C6 #9 C10 #13 H12 37 37 1 5 0 -70.887 -0.344 0.000 -0.420 0.391 C5 C6 #9 C10 #13 H13 37 37 1 5 0 169.352 0.015 0.000 -0.420 0.391 C6 C5 #8 C4 #7 C9 37 37 37 37 0 -2.724 0.016 0.000 7.000 0.000 C6 C5 #8 C11 #14 H5 37 37 1 5 0 162.957 0.037 0.000 -0.420 0.391 C6 C5 #8 C11 #14 H6 37 37 1 5 0 44.821 -0.150 0.000 -0.420 0.391 C6 C5 #8 C11 #14 H7 37 37 1 5 0 -75.815 -0.331 0.000 -0.420 0.391 C6 C7 #10 C8 #11 C9 37 37 37 37 0 -0.344 0.000 0.000 7.000 0.000 C6 C7 #10 C8 #11 H2 37 37 37 5 0 -179.538 0.000 0.000 7.000 0.000 C7 C6 #9 C5 #8 C11 37 37 37 1 0 -177.989 0.009 0.000 7.000 0.000 C7 C6 #9 C10 #13 H11 37 37 1 5 0 -130.848 0.120 0.000 -0.420 0.391 C7 C6 #9 C10 #13 H12 37 37 1 5 0 107.809 -0.028 0.000 -0.420 0.391 C7 C6 #9 C10 #13 H13 37 37 1 5 0 -11.953 0.336 0.000 -0.420 0.391 C7 C8 #11 C9 #12 H3 37 37 37 5 0 -178.488 0.005 0.000 7.000 0.000 C8 C7 #10 C6 #9 C10 37 37 37 1 0 -179.814 0.000 0.000 7.000 0.000 C9 C4 #7 C5 #8 C11 37 37 37 1 0 177.868 0.010 0.000 7.000 0.000 C9 C8 #11 C7 #10 H1 37 37 37 5 0 179.358 0.001 0.000 7.000 0.000 C10 C6 #9 C5 #8 C11 1 37 37 1 0 0.693 0.001 0.000 7.000 0.000 C10 C6 #9 C7 #10 H1 1 37 37 5 0 0.488 0.001 0.000 7.000 0.000 C12 C2 #5 C3 #6 H4 1 2 2 5 0 1.176 0.005 0.000 12.000 0.000 H1 C7 #10 C8 #11 H2 5 37 37 5 0 0.164 0.000 0.000 7.000 0.000 H2 C8 #11 C9 #12 H3 5 37 37 5 0 0.705 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 20.8710 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 45.366 25.591 59.721 -34.130 -0.899 20.674 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 S2 #2 3.980 -0.011 0.525 -0.536 0.686 4.459 0.128 C3 #6 S2 #2 4.156 -0.095 0.310 -0.404 1.103 4.459 0.128 C4 #7 S1 #1 3.964 -0.089 0.356 -0.445 -1.757 4.286 0.134 C4 #7 S2 #2 3.236 3.007 5.040 -2.033 -3.370 4.459 0.128 C4 #7 C3 #6 3.636 0.050 0.393 -0.343 -0.387 4.193 0.068 C5 #8 S1 #1 4.816 -0.095 0.029 -0.124 2.370 4.286 0.134 C5 #8 S2 #2 3.672 0.439 1.342 -0.903 4.865 4.459 0.128 C5 #8 C1 #3 3.274 0.403 0.975 -0.572 -6.248 4.095 0.067 C5 #8 C2 #5 3.496 0.177 0.620 -0.442 0.294 4.193 0.068 C5 #8 C3 #6 4.601 -0.053 0.020 -0.074 0.502 4.193 0.068 C6 #9 S2 #2 4.682 -0.118 0.068 -0.186 3.826 4.459 0.128 C6 #9 C1 #3 4.550 -0.050 0.017 -0.067 -6.019 4.095 0.067 C6 #9 N1 #4 3.750 -0.045 0.181 -0.226 2.690 4.055 0.068 C6 #9 C2 #5 4.732 -0.047 0.014 -0.061 0.291 4.193 0.068 C7 #10 S2 #2 5.239 -0.073 0.015 -0.089 3.579 4.459 0.128 C7 #10 N1 #4 4.210 -0.064 0.042 -0.106 3.344 4.055 0.068 C7 #10 C4 #7 2.791 4.018 5.887 -1.870 -1.539 4.193 0.068 C8 #11 S2 #2 4.965 -0.095 0.031 -0.126 3.774 4.459 0.128 C8 #11 C1 #3 4.641 -0.046 0.013 -0.059 -6.170 4.095 0.067 C8 #11 N1 #4 3.701 -0.033 0.213 -0.247 2.849 4.055 0.068 C8 #11 C2 #5 4.486 -0.059 0.028 -0.087 0.321 4.193 0.068 C8 #11 C5 #8 2.822 3.602 5.344 -1.742 1.867 4.193 0.068 C9 #12 S1 #1 4.807 -0.096 0.030 -0.126 2.482 4.286 0.134 C9 #12 S2 #2 4.020 -0.036 0.466 -0.502 4.651 4.459 0.128 C9 #12 C1 #3 3.407 0.184 0.626 -0.443 -6.279 4.095 0.067 C9 #12 C2 #5 3.184 0.895 1.702 -0.807 0.337 4.193 0.068 C9 #12 C3 #6 4.359 -0.064 0.041 -0.105 0.554 4.193 0.068 C9 #12 C6 #9 2.804 3.832 5.645 -1.813 1.878 4.193 0.068 C10 #13 C4 #7 3.831 -0.054 0.145 -0.199 1.077 4.075 0.067 C10 #13 C8 #11 3.795 -0.049 0.163 -0.212 -1.394 4.075 0.067 C10 #13 C9 #12 4.310 -0.060 0.032 -0.092 -1.640 4.075 0.067 C11 #14 S1 #1 4.704 -0.091 0.028 -0.118 -2.426 4.180 0.128 C11 #14 S2 #2 3.782 0.097 0.704 -0.607 -4.725 4.372 0.118 C11 #14 C1 #3 3.413 0.066 0.423 -0.357 7.994 3.961 0.068 C11 #14 N1 #4 2.950 1.020 1.891 -0.872 -3.407 3.914 0.070 C11 #14 C2 #5 3.817 -0.052 0.152 -0.204 -0.360 4.075 0.067 C11 #14 C3 #6 4.655 -0.044 0.012 -0.055 -0.496 4.075 0.067 C11 #14 C7 #10 3.819 -0.052 0.151 -0.203 -1.386 4.075 0.067 C11 #14 C8 #11 4.330 -0.059 0.030 -0.089 -1.632 4.075 0.067 C11 #14 C9 #12 3.834 -0.055 0.143 -0.198 -1.380 4.075 0.067 C11 #14 C10 #13 2.956 1.044 1.912 -0.868 1.706 3.938 0.068 C12 #15 S1 #1 4.012 -0.119 0.216 -0.335 -2.051 4.180 0.128 C12 #15 C1 #3 3.763 -0.060 0.130 -0.189 5.245 3.961 0.068 C12 #15 C4 #7 2.973 1.465 2.487 -1.022 1.332 4.075 0.067 C12 #15 C5 #8 3.835 -0.055 0.143 -0.198 -1.695 4.075 0.067 C12 #15 C8 #11 4.413 -0.055 0.024 -0.079 -1.543 4.075 0.067 C12 #15 C9 #12 3.348 0.239 0.716 -0.477 -2.026 4.075 0.067 C12 #15 C11 #14 4.317 -0.054 0.021 -0.074 1.508 3.938 0.068 H1 #16 C4 #7 3.879 -0.024 0.018 -0.042 1.483 3.793 0.025 H1 #16 C5 #8 3.429 -0.008 0.087 -0.095 -1.541 3.793 0.025 H1 #16 C9 #12 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H1 #16 C10 #13 2.701 0.432 0.792 -0.360 1.948 3.599 0.028 H2 #17 C4 #7 3.408 -0.006 0.093 -0.099 1.264 3.793 0.025 H2 #17 C5 #8 3.909 -0.024 0.017 -0.040 -1.806 3.793 0.025 H2 #17 C6 #9 3.416 -0.007 0.091 -0.097 -1.547 3.793 0.025 H2 #17 H1 #16 2.462 0.064 0.211 -0.146 2.231 2.970 0.022 H3 #18 S2 #2 4.253 -0.037 0.029 -0.066 -4.399 4.159 0.038 H3 #18 C1 #3 3.509 -0.026 0.043 -0.069 8.131 3.633 0.027 H3 #18 N1 #4 2.632 0.563 0.985 -0.422 -3.984 3.563 0.030 H3 #18 C2 #5 3.117 0.088 0.264 -0.176 -0.459 3.793 0.025 H3 #18 C5 #8 3.430 -0.008 0.086 -0.095 -1.541 3.793 0.025 H3 #18 C6 #9 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025 H3 #18 C7 #10 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025 H3 #18 C12 #15 3.308 -0.016 0.081 -0.097 2.050 3.599 0.028 H3 #18 H2 #17 2.468 0.060 0.204 -0.144 2.225 2.970 0.022 H4 #19 C1 #3 3.581 -0.027 0.033 -0.060 5.977 3.633 0.027 H4 #19 N1 #4 3.327 -0.023 0.070 -0.093 -3.164 3.563 0.030 H4 #19 C12 #15 2.830 0.221 0.488 -0.267 1.793 3.599 0.028 H5 #20 S1 #1 3.910 -0.045 0.047 -0.092 0.000 3.929 0.044 H5 #20 S2 #2 3.672 0.007 0.178 -0.171 0.000 4.159 0.038 H5 #20 C1 #3 2.949 0.126 0.338 -0.213 0.000 3.633 0.027 H5 #20 N1 #4 2.552 0.815 1.329 -0.514 0.000 3.563 0.030 H5 #20 C2 #5 3.162 0.064 0.224 -0.160 0.000 3.793 0.025 H5 #20 C3 #6 3.808 -0.025 0.023 -0.048 0.000 3.793 0.025 H5 #20 C4 #7 2.696 0.735 1.181 -0.446 0.000 3.793 0.025 H5 #20 C6 #9 3.439 -0.010 0.084 -0.093 0.000 3.793 0.025 H5 #20 C12 #15 3.801 -0.025 0.014 -0.039 0.000 3.599 0.028 H6 #21 N1 #4 3.850 -0.025 0.011 -0.036 0.000 3.563 0.030 H6 #21 C4 #7 3.347 0.005 0.116 -0.111 0.000 3.793 0.025 H6 #21 C6 #9 2.742 0.603 1.003 -0.400 0.000 3.793 0.025 H6 #21 C10 #13 2.721 0.394 0.737 -0.344 0.000 3.599 0.028 H7 #22 S2 #2 3.451 0.110 0.366 -0.255 0.000 4.159 0.038 H7 #22 C1 #3 3.560 -0.027 0.036 -0.063 0.000 3.633 0.027 H7 #22 N1 #4 3.499 -0.029 0.037 -0.067 0.000 3.563 0.030 H7 #22 C4 #7 3.157 0.066 0.228 -0.162 0.000 3.793 0.025 H7 #22 C6 #9 2.940 0.242 0.498 -0.256 0.000 3.793 0.025 H7 #22 C10 #13 3.121 0.021 0.162 -0.142 0.000 3.599 0.028 H8 #23 N1 #4 2.813 0.220 0.496 -0.275 0.000 3.563 0.030 H8 #23 C3 #6 3.239 0.033 0.171 -0.137 0.000 3.793 0.025 H8 #23 C4 #7 2.914 0.276 0.547 -0.271 0.000 3.793 0.025 H8 #23 C5 #8 3.380 -0.001 0.103 -0.104 0.000 3.793 0.025 H8 #23 C9 #12 3.465 -0.012 0.076 -0.089 0.000 3.793 0.025 H8 #23 C11 #14 3.746 -0.026 0.017 -0.043 0.000 3.599 0.028 H9 #24 S1 #1 4.346 -0.034 0.012 -0.046 0.000 3.929 0.044 H9 #24 N1 #4 3.431 -0.028 0.048 -0.076 0.000 3.563 0.030 H9 #24 C3 #6 2.649 0.891 1.390 -0.499 0.000 3.793 0.025 H9 #24 C4 #7 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025 H9 #24 H4 #19 2.526 0.033 0.156 -0.124 0.000 2.970 0.022 H10 #25 N1 #4 2.898 0.131 0.358 -0.227 0.000 3.563 0.030 H10 #25 C3 #6 3.195 0.049 0.199 -0.150 0.000 3.793 0.025 H10 #25 C4 #7 3.035 0.146 0.355 -0.209 0.000 3.793 0.025 H10 #25 C5 #8 4.056 -0.021 0.010 -0.032 0.000 3.793 0.025 H10 #25 C8 #11 3.881 -0.024 0.018 -0.042 0.000 3.793 0.025 H10 #25 C9 #12 2.919 0.268 0.536 -0.268 0.000 3.793 0.025 H10 #25 H3 #18 2.684 -0.007 0.076 -0.084 0.000 2.970 0.022 H11 #26 C5 #8 2.806 0.456 0.802 -0.345 0.000 3.793 0.025 H11 #26 C7 #10 3.286 0.019 0.144 -0.125 0.000 3.793 0.025 H11 #26 C11 #14 2.800 0.261 0.546 -0.286 0.000 3.599 0.028 H11 #26 H6 #21 2.655 -0.002 0.087 -0.090 0.000 2.970 0.022 H11 #26 H7 #22 2.585 0.013 0.120 -0.107 0.000 2.970 0.022 H12 #27 C5 #8 2.932 0.252 0.513 -0.261 0.000 3.793 0.025 H12 #27 C7 #10 3.144 0.073 0.240 -0.167 0.000 3.793 0.025 H12 #27 C11 #14 3.059 0.044 0.206 -0.162 0.000 3.599 0.028 H12 #27 H6 #21 2.448 0.072 0.224 -0.151 0.000 2.970 0.022 H13 #28 C5 #8 3.454 -0.011 0.079 -0.091 0.000 3.793 0.025 H13 #28 C7 #10 2.599 1.090 1.654 -0.564 0.000 3.793 0.025 H13 #28 C8 #11 3.987 -0.023 0.013 -0.035 0.000 3.793 0.025 H13 #28 H1 #16 2.339 0.166 0.369 -0.203 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-CHLORO-1,2-BENZODITHIOLE-3-THIONE 981051416 New Structure Name/Conformational Index: JADLIJ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 3 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL S1 #2 S S2 #3 S S3 #4 S=C C1 #5 CSS C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB H1 #12 HC H2 #13 HC H3 #14 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 S1 #2 15 S2 #3 15 S3 #4 16 C1 #5 3 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 H1 #12 5 H2 #13 5 H3 #14 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 S1 #2 0.000 S2 #3 0.000 S3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.177 S1 #2 -0.102 S2 #3 -0.141 S3 #4 -0.380 C1 #5 0.435 C2 #6 0.086 C3 #7 -0.150 C4 #8 -0.150 C5 #9 0.177 C6 #10 -0.150 C7 #11 0.102 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 24.70382 Bond Stretching 1.77368 Angle Bending 3.61847 Out-of-Plane Bending 0.00000 Stretch-Bend 0.24808 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -0.40000 Total Torsion -0.40000 Nonbonded vdW Repulsion 31.85851 vdW Attraction -15.98004 Net vdW 15.87847 Electrostatic 3.58513 RMS gradient = 3.23E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C5 #9 12 37 0 1.720 1.721 -0.001 0.000 3.378 S1 #2 S2 #3 15 15 0 2.041 2.050 -0.009 0.016 2.531 S1 #2 C7 #11 15 37 0 1.771 1.765 0.006 0.008 3.565 S2 #3 C1 #5 15 3 0 1.771 1.748 0.023 0.127 3.536 S3 #4 C1 #5 16 3 0 1.676 1.665 0.011 0.041 4.735 C1 #5 C2 #6 3 37 1 1.488 1.457 0.031 0.289 4.488 C2 #6 C3 #7 37 37 0 1.401 1.374 0.027 0.271 5.573 C2 #6 C7 #11 37 37 0 1.401 1.374 0.027 0.283 5.573 C3 #7 C4 #8 37 37 0 1.398 1.374 0.024 0.229 5.573 C3 #7 H1 #12 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #8 C5 #9 37 37 0 1.396 1.374 0.022 0.179 5.573 C4 #8 H2 #13 37 5 0 1.088 1.084 0.004 0.007 5.306 C5 #9 C6 #10 37 37 0 1.393 1.374 0.019 0.144 5.573 C6 #10 C7 #11 37 37 0 1.395 1.374 0.021 0.174 5.573 C6 #10 H3 #14 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 1.7737 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 S1 #2 C7 15 15 37 0 95.598 100.790 -5.192 0.834 1.361 S1 S2 #3 C1 15 15 3 0 97.727 99.399 -1.672 0.087 1.403 S2 C1 #5 S3 15 3 16 0 120.820 124.329 -3.509 0.271 0.981 S2 C1 #5 C2 15 3 37 1 113.336 113.305 0.031 0.000 1.037 S3 C1 #5 C2 16 3 37 1 125.844 121.415 4.429 0.389 0.934 C1 C2 #6 C3 3 37 37 1 124.311 114.475 9.836 1.576 0.798 C1 C2 #6 C7 3 37 37 1 116.081 114.475 1.606 0.045 0.798 C3 C2 #6 C7 37 37 37 0 119.608 119.977 -0.369 0.002 0.669 C2 C3 #7 C4 37 37 37 0 119.722 119.977 -0.255 0.001 0.669 C2 C3 #7 H1 37 37 5 0 121.634 120.571 1.063 0.014 0.563 C4 C3 #7 H1 37 37 5 0 118.644 120.571 -1.927 0.046 0.563 C3 C4 #8 C5 37 37 37 0 120.072 119.977 0.095 0.000 0.669 C3 C4 #8 H2 37 37 5 0 119.627 120.571 -0.944 0.011 0.563 C5 C4 #8 H2 37 37 5 0 120.301 120.571 -0.270 0.001 0.563 CL1 C5 #9 C4 12 37 37 0 119.665 118.495 1.170 0.028 0.950 CL1 C5 #9 C6 12 37 37 0 119.722 118.495 1.227 0.031 0.950 C4 C5 #9 C6 37 37 37 0 120.613 119.977 0.636 0.006 0.669 C5 C6 #10 C7 37 37 37 0 119.276 119.977 -0.701 0.007 0.669 C5 C6 #10 H3 37 37 5 0 120.172 120.571 -0.399 0.002 0.563 C7 C6 #10 H3 37 37 5 0 120.552 120.571 -0.019 0.000 0.563 S1 C7 #11 C2 15 37 37 0 117.258 121.037 -3.779 0.243 0.755 S1 C7 #11 C6 15 37 37 0 122.033 121.037 0.996 0.016 0.755 C2 C7 #11 C6 37 37 37 0 120.709 119.977 0.732 0.008 0.669 TOTAL ANGLE STRAIN ENERGY = 3.6185 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 S1 #2 C7 15 15 37 0 95.598 -5.192 -0.009 0.030 0.250 C7 S1 #2 S2 37 15 15 0 95.598 -5.192 0.006 -0.018 0.250 S1 S2 #3 C1 15 15 3 0 97.727 -1.672 -0.009 0.010 0.250 C1 S2 #3 S1 3 15 15 0 97.727 -1.672 0.023 -0.024 0.250 S2 C1 #5 S3 15 3 16 0 120.820 -3.509 0.023 -0.101 0.500 S3 C1 #5 S2 16 3 15 0 120.820 -3.509 0.011 -0.049 0.500 S2 C1 #5 C2 15 3 37 2 113.336 0.031 0.023 0.001 0.500 C2 C1 #5 S2 37 3 15 2 113.336 0.031 0.031 0.001 0.300 S3 C1 #5 C2 16 3 37 2 125.844 4.429 0.011 0.062 0.500 C2 C1 #5 S3 37 3 16 2 125.844 4.429 0.031 0.103 0.300 C1 C2 #6 C3 3 37 37 1 124.311 9.836 0.031 0.136 0.179 C3 C2 #6 C1 37 37 3 1 124.311 9.836 0.027 0.143 0.217 C1 C2 #6 C7 3 37 37 1 116.081 1.606 0.031 0.022 0.179 C7 C2 #6 C1 37 37 3 1 116.081 1.606 0.027 0.024 0.217 C3 C2 #6 C7 37 37 37 0 119.608 -0.369 0.027 0.010 -0.411 C7 C2 #6 C3 37 37 37 0 119.608 -0.369 0.027 0.010 -0.411 C2 C3 #7 C4 37 37 37 0 119.722 -0.255 0.027 0.007 -0.411 C4 C3 #7 C2 37 37 37 0 119.722 -0.255 0.024 0.006 -0.411 C2 C3 #7 H1 37 37 5 0 121.634 1.063 0.027 0.018 0.250 H1 C3 #7 C2 5 37 37 0 121.634 1.063 0.003 0.002 0.279 C4 C3 #7 H1 37 37 5 0 118.644 -1.927 0.024 -0.030 0.250 H1 C3 #7 C4 5 37 37 0 118.644 -1.927 0.003 -0.004 0.279 C3 C4 #8 C5 37 37 37 0 120.072 0.095 0.024 -0.002 -0.411 C5 C4 #8 C3 37 37 37 0 120.072 0.095 0.022 -0.002 -0.411 C3 C4 #8 H2 37 37 5 0 119.627 -0.944 0.024 -0.015 0.250 H2 C4 #8 C3 5 37 37 0 119.627 -0.944 0.004 -0.003 0.279 C5 C4 #8 H2 37 37 5 0 120.301 -0.270 0.022 -0.004 0.250 H2 C4 #8 C5 5 37 37 0 120.301 -0.270 0.004 -0.001 0.279 CL1 C5 #9 C4 12 37 37 0 119.665 1.170 -0.001 -0.002 0.500 C4 C5 #9 CL1 37 37 12 0 119.665 1.170 0.022 0.019 0.300 CL1 C5 #9 C6 12 37 37 0 119.722 1.227 -0.001 -0.002 0.500 C6 C5 #9 CL1 37 37 12 0 119.722 1.227 0.019 0.018 0.300 C4 C5 #9 C6 37 37 37 0 120.613 0.636 0.022 -0.014 -0.411 C6 C5 #9 C4 37 37 37 0 120.613 0.636 0.019 -0.013 -0.411 C5 C6 #10 C7 37 37 37 0 119.276 -0.701 0.019 0.014 -0.411 C7 C6 #10 C5 37 37 37 0 119.276 -0.701 0.021 0.015 -0.411 C5 C6 #10 H3 37 37 5 0 120.172 -0.399 0.019 -0.005 0.250 H3 C6 #10 C5 5 37 37 0 120.172 -0.399 0.003 -0.001 0.279 C7 C6 #10 H3 37 37 5 0 120.552 -0.019 0.021 0.000 0.250 H3 C6 #10 C7 5 37 37 0 120.552 -0.019 0.003 0.000 0.279 S1 C7 #11 C2 15 37 37 0 117.258 -3.779 0.006 -0.035 0.650 C2 C7 #11 S1 37 37 15 0 117.258 -3.779 0.027 -0.067 0.259 S1 C7 #11 C6 15 37 37 0 122.033 0.996 0.006 0.009 0.650 C6 C7 #11 S1 37 37 15 0 122.033 0.996 0.021 0.014 0.259 C2 C7 #11 C6 37 37 37 0 120.709 0.732 0.027 -0.021 -0.411 C6 C7 #11 C2 37 37 37 0 120.709 0.732 0.021 -0.016 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2481 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 C1 S3 C2 #6 15 3 16 37 0.000 0.000 0.130 S2 C1 C2 S3 #4 15 3 37 16 0.000 0.000 0.130 S3 C1 C2 S2 #3 16 3 37 15 0.000 0.000 0.130 C1 C2 C3 C7 #11 3 37 37 37 0.000 0.000 0.027 C1 C2 C7 C3 #7 3 37 37 37 0.000 0.000 0.027 C3 C2 C7 C1 #5 37 37 37 3 0.000 0.000 0.027 C2 C3 C4 H1 #12 37 37 37 5 0.000 0.000 0.015 C2 C3 H1 C4 #8 37 37 5 37 0.000 0.000 0.015 C4 C3 H1 C2 #6 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H2 #13 37 37 37 5 0.000 0.000 0.015 C3 C4 H2 C5 #9 37 37 5 37 0.000 0.000 0.015 C5 C4 H2 C3 #7 37 37 5 37 0.000 0.000 0.015 CL1 C5 C4 C6 #10 12 37 37 37 0.000 0.000 0.035 CL1 C5 C6 C4 #8 12 37 37 37 0.000 0.000 0.035 C4 C5 C6 CL1 #1 37 37 37 12 0.000 0.000 0.035 C5 C6 C7 H3 #14 37 37 37 5 0.000 0.000 0.015 C5 C6 H3 C7 #11 37 37 5 37 0.000 0.000 0.015 C7 C6 H3 C5 #9 37 37 5 37 0.000 0.000 0.015 S1 C7 C2 C6 #10 15 37 37 37 0.000 0.000 0.025 S1 C7 C6 C2 #6 15 37 37 37 0.000 0.000 0.025 C2 C7 C6 S1 #2 37 37 37 15 0.000 0.000 0.025 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C5 #9 C4 #8 C3 12 37 37 37 0 179.999 0.000 0.000 7.000 0.000 CL1 C5 #9 C4 #8 H2 12 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 CL1 C5 #9 C6 #10 C7 12 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 CL1 C5 #9 C6 #10 H3 12 37 37 5 0 0.005 0.000 0.000 7.000 0.000 S1 S2 #3 C1 #5 S3 15 15 3 16 0 180.000 0.000 0.000 1.423 0.000 S1 S2 #3 C1 #5 C2 15 15 3 37 2 0.003 0.000 0.000 1.423 0.000 S1 C7 #11 C2 #6 C1 15 37 37 3 0 -0.003 0.000 0.000 7.000 0.000 S1 C7 #11 C2 #6 C3 15 37 37 37 0 179.999 0.000 0.000 7.000 0.000 S1 C7 #11 C6 #10 C5 15 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 S1 C7 #11 C6 #10 H3 15 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 S2 S1 #2 C7 #11 C2 15 15 37 37 0 0.004 0.000 0.000 1.300 0.000 S2 S1 #2 C7 #11 C6 15 15 37 37 0 -179.999 0.000 0.000 1.300 0.000 S2 C1 #5 C2 #6 C3 15 3 37 37 1 179.997 0.000 0.000 2.500 0.000 S2 C1 #5 C2 #6 C7 15 3 37 37 1 0.000 0.000 0.000 2.500 0.000 S3 C1 #5 C2 #6 C3 16 3 37 37 1 0.000 0.000 0.000 2.500 0.000 S3 C1 #5 C2 #6 C7 16 3 37 37 1 -179.997 0.000 0.000 2.500 0.000 C1 S2 #3 S1 #2 C7 3 15 15 37 0 -0.004 -0.400 -1.400 -8.300 1.000 C1 C2 #6 C3 #7 C4 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 H1 3 37 37 5 0 0.000 0.000 0.000 7.000 0.000 C1 C2 #6 C7 #11 C6 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H2 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C2 C7 #11 C6 #10 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C2 C7 #11 C6 #10 H3 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 C3 C2 #6 C7 #11 C6 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C4 C3 #7 C2 #6 C7 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 C7 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 H3 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 H1 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C6 C5 #9 C4 #8 H2 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C7 C2 #6 C3 #7 H1 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 H1 C3 #7 C4 #8 H2 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.4000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 19.464 15.878 31.859 -15.980 3.585 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S3 #4 S1 #2 4.518 -0.263 0.271 -0.533 2.103 4.529 0.263 C2 #6 CL1 #1 4.512 -0.111 0.045 -0.156 -1.111 4.142 0.136 C3 #7 CL1 #1 4.001 -0.130 0.212 -0.342 1.632 4.142 0.136 C3 #7 S1 #2 4.029 -0.109 0.292 -0.401 0.930 4.286 0.134 C3 #7 S2 #3 4.077 -0.119 0.252 -0.371 1.276 4.286 0.134 C3 #7 S3 #4 3.265 2.695 4.614 -1.919 4.282 4.459 0.128 C4 #8 S1 #2 4.556 -0.118 0.061 -0.179 1.098 4.286 0.134 C4 #8 S2 #3 5.124 -0.070 0.013 -0.083 1.357 4.286 0.134 C4 #8 S3 #4 4.663 -0.119 0.072 -0.191 4.016 4.459 0.128 C4 #8 C1 #5 3.817 -0.050 0.162 -0.212 -4.200 4.095 0.067 C5 #9 S1 #2 4.059 -0.116 0.266 -0.381 -1.089 4.286 0.134 C5 #9 S2 #3 5.170 -0.067 0.011 -0.078 -1.588 4.286 0.134 C5 #9 C1 #5 4.277 -0.062 0.038 -0.101 5.906 4.095 0.067 C5 #9 C2 #6 2.792 3.995 5.858 -1.863 1.337 4.193 0.068 C6 #10 S2 #3 4.204 -0.132 0.171 -0.303 1.238 4.286 0.134 C6 #10 S3 #4 5.243 -0.073 0.015 -0.088 3.576 4.459 0.128 C6 #10 C1 #5 3.754 -0.037 0.199 -0.236 -4.270 4.095 0.067 C6 #10 C3 #7 2.806 3.810 5.616 -1.806 1.962 4.193 0.068 C7 #11 CL1 #1 3.990 -0.129 0.219 -0.348 -1.107 4.142 0.136 C7 #11 S3 #4 4.046 -0.051 0.431 -0.482 -2.345 4.459 0.128 C7 #11 C4 #8 2.786 4.078 5.965 -1.888 -1.337 4.193 0.068 H1 #12 S3 #4 2.925 1.278 2.017 -0.739 -6.363 4.159 0.038 H1 #12 C1 #5 2.826 0.257 0.536 -0.280 5.648 3.633 0.027 H1 #12 C5 #9 3.396 -0.004 0.097 -0.101 1.919 3.793 0.025 H1 #12 C6 #10 3.893 -0.024 0.018 -0.041 -1.895 3.793 0.025 H1 #12 C7 #11 3.419 -0.007 0.090 -0.097 1.093 3.793 0.025 H2 #13 CL1 #1 2.850 0.595 1.178 -0.583 -2.280 3.713 0.053 H2 #13 C2 #6 3.405 -0.005 0.094 -0.099 0.932 3.793 0.025 H2 #13 C6 #10 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H2 #13 C7 #11 3.874 -0.024 0.019 -0.043 1.288 3.793 0.025 H2 #13 H1 #12 2.458 0.067 0.214 -0.148 2.235 2.970 0.022 H3 #14 CL1 #1 2.847 0.606 1.193 -0.588 -2.283 3.713 0.053 H3 #14 S1 #2 2.942 0.709 1.288 -0.580 -1.267 3.929 0.044 H3 #14 C2 #6 3.417 -0.007 0.090 -0.097 0.929 3.793 0.025 H3 #14 C3 #7 3.893 -0.024 0.018 -0.041 -1.895 3.793 0.025 H3 #14 C4 #8 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2-ANHYDRO-3,4.5,6-DI-O-ISOPROPYLIDENE-1-C-NITRO-D-MANNITO 981051416 New Structure Name/Conformational Index: JADXER RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON O OR S 5 SUBRING 1 has 4 PI electrons RING 3 HAS 1 SUBRINGS PI PAIR ON O OR S 6 PI PAIR ON O OR S 7 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 O2N O3 #3 O2N O4 #4 OR O5 #5 OR O6 #6 OR O7 #7 OR N1 #8 NO2 C1 #9 CR3R C2 #10 CR3R C3 #11 CR C4 #12 CR C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR C9 #17 CR C10 #18 CR C11 #19 CR C12 #20 CR H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC H16 #33 HC H17 #34 HC H18 #35 HC H19 #36 HC H5 #37 HC H6 #38 HC H10 #39 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 32 O3 #3 32 O4 #4 6 O5 #5 6 O6 #6 6 O7 #7 6 N1 #8 45 C1 #9 22 C2 #10 22 C3 #11 1 C4 #12 1 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1 C9 #17 1 C10 #18 1 C11 #19 1 C12 #20 1 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 H16 #33 5 H17 #34 5 H18 #35 5 H19 #36 5 H5 #37 5 H6 #38 5 H10 #39 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 O6 #6 0.000 O7 #7 0.000 N1 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.000 H17 #34 0.000 H18 #35 0.000 H19 #36 0.000 H5 #37 0.000 H6 #38 0.000 H10 #39 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.296 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.560 O5 #5 -0.560 O6 #6 -0.560 O7 #7 -0.560 N1 #8 0.875 C1 #9 0.213 C2 #10 -0.047 C3 #11 0.375 C4 #12 0.280 C5 #13 0.280 C6 #14 0.280 C7 #15 0.560 C8 #16 0.000 C9 #17 0.000 C10 #18 0.560 C11 #19 0.000 C12 #20 0.000 H1 #21 0.100 H2 #22 0.100 H3 #23 0.000 H4 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.000 H17 #34 0.000 H18 #35 0.000 H19 #36 0.000 H5 #37 0.000 H6 #38 0.000 H10 #39 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 60.29236 Bond Stretching 1.38512 Angle Bending 6.35511 Out-of-Plane Bending 0.05277 Stretch-Bend 0.14199 Bond Torsion Rotatable Bonds 8.08620 Ring Bonds 20.42691 Total Torsion 28.51311 Nonbonded vdW Repulsion 49.24138 vdW Attraction -36.82302 Net vdW 12.41836 Electrostatic 11.42590 RMS gradient = 2.91E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #9 6 22 0 1.440 1.433 0.007 0.016 4.556 O1 #1 C2 #10 6 22 0 1.438 1.433 0.005 0.009 4.556 O2 #2 N1 #8 32 45 0 1.236 1.233 0.003 0.006 9.420 O3 #3 N1 #8 32 45 0 1.238 1.233 0.005 0.014 9.420 O4 #4 C3 #11 6 1 0 1.438 1.418 0.020 0.138 5.047 O4 #4 C7 #15 6 1 0 1.432 1.418 0.014 0.065 5.047 O5 #5 C4 #12 6 1 0 1.435 1.418 0.017 0.102 5.047 O5 #5 C7 #15 6 1 0 1.431 1.418 0.013 0.063 5.047 O6 #6 C5 #13 6 1 0 1.432 1.418 0.014 0.069 5.047 O6 #6 C10 #18 6 1 0 1.438 1.418 0.020 0.141 5.047 O7 #7 C6 #14 6 1 0 1.427 1.418 0.009 0.029 5.047 O7 #7 C10 #18 6 1 0 1.432 1.418 0.014 0.069 5.047 N1 #8 C1 #9 45 22 0 1.461 1.452 0.009 0.024 4.311 C1 #9 C2 #10 22 22 0 1.507 1.499 0.008 0.018 3.969 C1 #9 H1 #21 22 5 0 1.078 1.082 -0.004 0.007 5.191 C2 #10 C3 #11 22 1 0 1.495 1.482 0.013 0.049 4.286 C2 #10 H2 #22 22 5 0 1.081 1.082 -0.001 0.000 5.191 C3 #11 C4 #12 1 1 0 1.523 1.508 0.015 0.065 4.258 C3 #11 H3 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #12 C5 #13 1 1 0 1.532 1.508 0.024 0.166 4.258 C4 #12 H4 #24 1 5 0 1.098 1.093 0.005 0.007 4.766 C5 #13 C6 #14 1 1 0 1.514 1.508 0.006 0.009 4.258 C5 #13 H5 #37 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #14 H7 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #14 H6 #38 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #15 C8 #16 1 1 0 1.523 1.508 0.015 0.065 4.258 C7 #15 C9 #17 1 1 0 1.523 1.508 0.015 0.067 4.258 C8 #16 H8 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #16 H9 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #16 H10 #39 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #17 H11 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #17 H12 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #17 H13 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #18 C11 #19 1 1 0 1.522 1.508 0.014 0.061 4.258 C10 #18 C12 #20 1 1 0 1.526 1.508 0.018 0.092 4.258 C11 #19 H14 #31 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #19 H15 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #19 H16 #33 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #20 H17 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #20 H18 #35 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #20 H19 #36 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.3851 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C2 22 6 22 3 63.139 58.680 4.459 0.102 0.242 C3 O4 #4 C7 1 6 1 0 105.730 106.926 -1.196 0.038 1.197 C4 O5 #5 C7 1 6 1 0 105.380 106.926 -1.546 0.063 1.197 C5 O6 #6 C10 1 6 1 0 106.139 106.926 -0.787 0.016 1.197 C6 O7 #7 C10 1 6 1 0 104.653 106.926 -2.273 0.138 1.197 O2 N1 #8 O3 32 45 32 0 126.286 128.036 -1.750 0.100 1.467 O2 N1 #8 C1 32 45 22 0 117.042 117.503 -0.461 0.006 1.293 O3 N1 #8 C1 32 45 22 0 116.619 117.503 -0.884 0.022 1.293 O1 C1 #9 N1 6 22 45 0 111.416 108.368 3.048 0.283 1.422 O1 C1 #9 C2 6 22 22 3 58.379 60.711 -2.332 0.025 0.205 O1 C1 #9 H1 6 22 5 0 118.918 117.836 1.082 0.017 0.683 N1 C1 #9 C2 45 22 22 0 118.319 114.380 3.939 0.338 1.022 N1 C1 #9 H1 45 22 5 0 114.522 112.000 2.522 0.091 0.665 C2 C1 #9 H1 22 22 5 0 122.629 117.875 4.754 0.279 0.583 O1 C2 #10 C1 6 22 22 3 58.482 60.711 -2.229 0.023 0.205 O1 C2 #10 C3 6 22 1 0 114.844 113.545 1.299 0.043 1.179 O1 C2 #10 H2 6 22 5 0 115.879 117.836 -1.957 0.058 0.683 C1 C2 #10 C3 22 22 1 0 121.809 118.246 3.563 0.236 0.871 C1 C2 #10 H2 22 22 5 0 120.233 117.875 2.358 0.070 0.583 C3 C2 #10 H2 1 22 5 0 113.540 111.788 1.752 0.040 0.604 O4 C3 #11 C2 6 1 22 0 110.311 108.913 1.398 0.055 1.287 O4 C3 #11 C4 6 1 1 0 102.709 108.133 -5.424 0.664 0.992 O4 C3 #11 H3 6 1 5 0 107.391 108.577 -1.186 0.024 0.781 C2 C3 #11 C4 22 1 1 0 114.323 110.125 4.198 0.375 1.001 C2 C3 #11 H3 22 1 5 0 110.263 110.380 -0.117 0.000 0.618 C4 C3 #11 H3 1 1 5 0 111.397 110.549 0.848 0.010 0.636 O5 C4 #12 C3 6 1 1 0 103.410 108.133 -4.723 0.501 0.992 O5 C4 #12 C5 6 1 1 0 110.084 108.133 1.951 0.082 0.992 O5 C4 #12 H4 6 1 5 0 107.747 108.577 -0.830 0.012 0.781 C3 C4 #12 C5 1 1 1 0 113.999 109.608 4.391 0.349 0.851 C3 C4 #12 H4 1 1 5 0 110.152 110.549 -0.397 0.002 0.636 C5 C4 #12 H4 1 1 5 0 111.027 110.549 0.478 0.003 0.636 O6 C5 #13 C4 6 1 1 0 110.927 108.133 2.794 0.166 0.992 O6 C5 #13 C6 6 1 1 0 104.137 108.133 -3.996 0.357 0.992 O6 C5 #13 H5 6 1 5 0 109.703 108.577 1.126 0.022 0.781 C4 C5 #13 C6 1 1 1 0 112.460 109.608 2.852 0.149 0.851 C4 C5 #13 H5 1 1 5 0 109.524 110.549 -1.025 0.015 0.636 C6 C5 #13 H5 1 1 5 0 109.969 110.549 -0.580 0.005 0.636 O7 C6 #14 C5 6 1 1 0 103.544 108.133 -4.589 0.473 0.992 O7 C6 #14 H7 6 1 5 0 107.963 108.577 -0.614 0.006 0.781 O7 C6 #14 H6 6 1 5 0 110.540 108.577 1.963 0.065 0.781 C5 C6 #14 H7 1 1 5 0 111.173 110.549 0.624 0.005 0.636 C5 C6 #14 H6 1 1 5 0 114.839 110.549 4.290 0.249 0.636 H7 C6 #14 H6 5 1 5 0 108.531 108.836 -0.305 0.001 0.516 O4 C7 #15 O5 6 1 6 0 109.735 111.368 -1.633 0.068 1.156 O4 C7 #15 C8 6 1 1 0 109.280 108.133 1.147 0.028 0.992 O4 C7 #15 C9 6 1 1 0 108.546 108.133 0.413 0.004 0.992 O5 C7 #15 C8 6 1 1 0 108.627 108.133 0.494 0.005 0.992 O5 C7 #15 C9 6 1 1 0 109.263 108.133 1.130 0.028 0.992 C8 C7 #15 C9 1 1 1 0 111.376 109.608 1.768 0.058 0.851 C7 C8 #16 H8 1 1 5 0 110.505 110.549 -0.044 0.000 0.636 C7 C8 #16 H9 1 1 5 0 111.313 110.549 0.764 0.008 0.636 C7 C8 #16 H10 1 1 5 0 111.322 110.549 0.773 0.008 0.636 H8 C8 #16 H9 5 1 5 0 107.170 108.836 -1.666 0.032 0.516 H8 C8 #16 H10 5 1 5 0 107.123 108.836 -1.713 0.034 0.516 H9 C8 #16 H10 5 1 5 0 109.233 108.836 0.397 0.002 0.516 C7 C9 #17 H11 1 1 5 0 111.309 110.549 0.760 0.008 0.636 C7 C9 #17 H12 1 1 5 0 110.502 110.549 -0.047 0.000 0.636 C7 C9 #17 H13 1 1 5 0 111.314 110.549 0.765 0.008 0.636 H11 C9 #17 H12 5 1 5 0 107.183 108.836 -1.653 0.031 0.516 H11 C9 #17 H13 5 1 5 0 109.244 108.836 0.408 0.002 0.516 H12 C9 #17 H13 5 1 5 0 107.113 108.836 -1.723 0.034 0.516 O6 C10 #18 O7 6 1 6 0 109.342 111.368 -2.026 0.105 1.156 O6 C10 #18 C11 6 1 1 0 109.458 108.133 1.325 0.038 0.992 O6 C10 #18 C12 6 1 1 0 108.561 108.133 0.428 0.004 0.992 O7 C10 #18 C11 6 1 1 0 108.816 108.133 0.683 0.010 0.992 O7 C10 #18 C12 6 1 1 0 109.723 108.133 1.590 0.054 0.992 C11 C10 #18 C12 1 1 1 0 110.921 109.608 1.313 0.032 0.851 C10 C11 #19 H14 1 1 5 0 110.602 110.549 0.053 0.000 0.636 C10 C11 #19 H15 1 1 5 0 111.334 110.549 0.785 0.009 0.636 C10 C11 #19 H16 1 1 5 0 111.291 110.549 0.742 0.008 0.636 H14 C11 #19 H15 5 1 5 0 107.246 108.836 -1.590 0.029 0.516 H14 C11 #19 H16 5 1 5 0 106.957 108.836 -1.879 0.040 0.516 H15 C11 #19 H16 5 1 5 0 109.231 108.836 0.395 0.002 0.516 C10 C12 #20 H17 1 1 5 0 111.241 110.549 0.692 0.007 0.636 C10 C12 #20 H18 1 1 5 0 111.206 110.549 0.657 0.006 0.636 C10 C12 #20 H19 1 1 5 0 110.850 110.549 0.301 0.001 0.636 H17 C12 #20 H18 5 1 5 0 109.210 108.836 0.374 0.002 0.516 H17 C12 #20 H19 5 1 5 0 107.177 108.836 -1.659 0.031 0.516 H18 C12 #20 H19 5 1 5 0 106.981 108.836 -1.855 0.039 0.516 TOTAL ANGLE STRAIN ENERGY = 6.3551 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C2 22 6 22 5 63.139 4.459 0.007 0.024 0.300 C2 O1 #1 C1 22 6 22 5 63.139 4.459 0.005 0.018 0.300 C3 O4 #4 C7 1 6 1 0 105.730 -1.196 0.020 -0.018 0.309 C7 O4 #4 C3 1 6 1 0 105.730 -1.196 0.014 -0.013 0.309 C4 O5 #5 C7 1 6 1 0 105.380 -1.546 0.017 -0.020 0.309 C7 O5 #5 C4 1 6 1 0 105.380 -1.546 0.013 -0.016 0.309 C5 O6 #6 C10 1 6 1 0 106.139 -0.787 0.014 -0.009 0.309 C10 O6 #6 C5 1 6 1 0 106.139 -0.787 0.020 -0.012 0.309 C6 O7 #7 C10 1 6 1 0 104.653 -2.273 0.009 -0.016 0.309 C10 O7 #7 C6 1 6 1 0 104.653 -2.273 0.014 -0.025 0.309 O2 N1 #8 O3 32 45 32 0 126.286 -1.750 0.003 -0.004 0.300 O3 N1 #8 O2 32 45 32 0 126.286 -1.750 0.005 -0.006 0.300 O2 N1 #8 C1 32 45 22 0 117.042 -0.461 0.003 -0.001 0.300 C1 N1 #8 O2 22 45 32 0 117.042 -0.461 0.009 -0.003 0.300 O3 N1 #8 C1 32 45 22 0 116.619 -0.884 0.005 -0.003 0.300 C1 N1 #8 O3 22 45 32 0 116.619 -0.884 0.009 -0.006 0.300 O1 C1 #9 N1 6 22 45 0 111.416 3.048 0.007 0.016 0.300 N1 C1 #9 O1 45 22 6 0 111.416 3.048 0.009 0.020 0.300 O1 C1 #9 C2 6 22 22 5 58.379 -2.332 0.007 -0.012 0.300 C2 C1 #9 O1 22 22 6 5 58.379 -2.332 0.008 -0.014 0.300 O1 C1 #9 H1 6 22 5 0 118.918 1.082 0.007 0.006 0.300 H1 C1 #9 O1 5 22 6 0 118.918 1.082 -0.004 -0.001 0.100 N1 C1 #9 C2 45 22 22 0 118.319 3.939 0.009 0.026 0.300 C2 C1 #9 N1 22 22 45 0 118.319 3.939 0.008 0.024 0.300 N1 C1 #9 H1 45 22 5 0 114.522 2.522 0.009 0.017 0.300 H1 C1 #9 N1 5 22 45 0 114.522 2.522 -0.004 -0.003 0.100 C2 C1 #9 H1 22 22 5 0 122.629 4.754 0.008 0.010 0.108 H1 C1 #9 C2 5 22 22 0 122.629 4.754 -0.004 -0.010 0.181 O1 C2 #10 C1 6 22 22 5 58.482 -2.229 0.005 -0.009 0.300 C1 C2 #10 O1 22 22 6 5 58.482 -2.229 0.008 -0.013 0.300 O1 C2 #10 C3 6 22 1 0 114.844 1.299 0.005 0.005 0.300 C3 C2 #10 O1 1 22 6 0 114.844 1.299 0.013 0.013 0.300 O1 C2 #10 H2 6 22 5 0 115.879 -1.957 0.005 -0.008 0.300 H2 C2 #10 O1 5 22 6 0 115.879 -1.957 -0.001 0.000 0.100 C1 C2 #10 C3 22 22 1 0 121.809 3.563 0.008 0.003 0.039 C3 C2 #10 C1 1 22 22 0 121.809 3.563 0.013 0.023 0.199 C1 C2 #10 H2 22 22 5 0 120.233 2.358 0.008 0.005 0.108 H2 C2 #10 C1 5 22 22 0 120.233 2.358 -0.001 -0.001 0.181 C3 C2 #10 H2 1 22 5 0 113.540 1.752 0.013 0.004 0.067 H2 C2 #10 C3 5 22 1 0 113.540 1.752 -0.001 -0.001 0.174 O4 C3 #11 C2 6 1 22 0 110.311 1.398 0.020 0.021 0.300 C2 C3 #11 O4 22 1 6 0 110.311 1.398 0.013 0.013 0.300 O4 C3 #11 C4 6 1 1 0 102.709 -5.424 0.020 -0.113 0.417 C4 C3 #11 O4 1 1 6 0 102.709 -5.424 0.015 -0.035 0.173 O4 C3 #11 H3 6 1 5 0 107.391 -1.186 0.020 -0.026 0.436 H3 C3 #11 O4 5 1 6 0 107.391 -1.186 0.004 0.000 0.013 C2 C3 #11 C4 22 1 1 0 114.323 4.198 0.013 0.040 0.300 C4 C3 #11 C2 1 1 22 0 114.323 4.198 0.015 0.047 0.300 C2 C3 #11 H3 22 1 5 0 110.263 -0.117 0.013 -0.001 0.267 H3 C3 #11 C2 5 1 22 0 110.263 -0.117 0.004 0.000 0.055 C4 C3 #11 H3 1 1 5 0 111.397 0.848 0.015 0.007 0.227 H3 C3 #11 C4 5 1 1 0 111.397 0.848 0.004 0.001 0.070 O5 C4 #12 C3 6 1 1 0 103.410 -4.723 0.017 -0.084 0.417 C3 C4 #12 O5 1 1 6 0 103.410 -4.723 0.015 -0.030 0.173 O5 C4 #12 C5 6 1 1 0 110.084 1.951 0.017 0.035 0.417 C5 C4 #12 O5 1 1 6 0 110.084 1.951 0.024 0.020 0.173 O5 C4 #12 H4 6 1 5 0 107.747 -0.830 0.017 -0.015 0.436 H4 C4 #12 O5 5 1 6 0 107.747 -0.830 0.005 0.000 0.013 C3 C4 #12 C5 1 1 1 0 113.999 4.391 0.015 0.034 0.206 C5 C4 #12 C3 1 1 1 0 113.999 4.391 0.024 0.054 0.206 C3 C4 #12 H4 1 1 5 0 110.152 -0.397 0.015 -0.003 0.227 H4 C4 #12 C3 5 1 1 0 110.152 -0.397 0.005 0.000 0.070 C5 C4 #12 H4 1 1 5 0 111.027 0.478 0.024 0.006 0.227 H4 C4 #12 C5 5 1 1 0 111.027 0.478 0.005 0.000 0.070 O6 C5 #13 C4 6 1 1 0 110.927 2.794 0.014 0.041 0.417 C4 C5 #13 O6 1 1 6 0 110.927 2.794 0.024 0.029 0.173 O6 C5 #13 C6 6 1 1 0 104.137 -3.996 0.014 -0.058 0.417 C6 C5 #13 O6 1 1 6 0 104.137 -3.996 0.006 -0.010 0.173 O6 C5 #13 H5 6 1 5 0 109.703 1.126 0.014 0.017 0.436 H5 C5 #13 O6 5 1 6 0 109.703 1.126 0.003 0.000 0.013 C4 C5 #13 C6 1 1 1 0 112.460 2.852 0.024 0.035 0.206 C6 C5 #13 C4 1 1 1 0 112.460 2.852 0.006 0.008 0.206 C4 C5 #13 H5 1 1 5 0 109.524 -1.025 0.024 -0.014 0.227 H5 C5 #13 C4 5 1 1 0 109.524 -1.025 0.003 -0.001 0.070 C6 C5 #13 H5 1 1 5 0 109.969 -0.580 0.006 -0.002 0.227 H5 C5 #13 C6 5 1 1 0 109.969 -0.580 0.003 0.000 0.070 O7 C6 #14 C5 6 1 1 0 103.544 -4.589 0.009 -0.044 0.417 C5 C6 #14 O7 1 1 6 0 103.544 -4.589 0.006 -0.011 0.173 O7 C6 #14 H7 6 1 5 0 107.963 -0.614 0.009 -0.006 0.436 H7 C6 #14 O7 5 1 6 0 107.963 -0.614 0.003 0.000 0.013 O7 C6 #14 H6 6 1 5 0 110.540 1.963 0.009 0.020 0.436 H6 C6 #14 O7 5 1 6 0 110.540 1.963 0.000 0.000 0.013 C5 C6 #14 H7 1 1 5 0 111.173 0.624 0.006 0.002 0.227 H7 C6 #14 C5 5 1 1 0 111.173 0.624 0.003 0.000 0.070 C5 C6 #14 H6 1 1 5 0 114.839 4.290 0.006 0.014 0.227 H6 C6 #14 C5 5 1 1 0 114.839 4.290 0.000 0.000 0.070 H7 C6 #14 H6 5 1 5 0 108.531 -0.305 0.003 0.000 0.115 H6 C6 #14 H7 5 1 5 0 108.531 -0.305 0.000 0.000 0.115 O4 C7 #15 O5 6 1 6 0 109.735 -1.633 0.014 -0.018 0.320 O5 C7 #15 O4 6 1 6 0 109.735 -1.633 0.013 -0.017 0.320 O4 C7 #15 C8 6 1 1 0 109.280 1.147 0.014 0.016 0.417 C8 C7 #15 O4 1 1 6 0 109.280 1.147 0.015 0.007 0.173 O4 C7 #15 C9 6 1 1 0 108.546 0.413 0.014 0.006 0.417 C9 C7 #15 O4 1 1 6 0 108.546 0.413 0.015 0.003 0.173 O5 C7 #15 C8 6 1 1 0 108.627 0.494 0.013 0.007 0.417 C8 C7 #15 O5 1 1 6 0 108.627 0.494 0.015 0.003 0.173 O5 C7 #15 C9 6 1 1 0 109.263 1.130 0.013 0.016 0.417 C9 C7 #15 O5 1 1 6 0 109.263 1.130 0.015 0.007 0.173 C8 C7 #15 C9 1 1 1 0 111.376 1.768 0.015 0.014 0.206 C9 C7 #15 C8 1 1 1 0 111.376 1.768 0.015 0.014 0.206 C7 C8 #16 H8 1 1 5 0 110.505 -0.044 0.015 0.000 0.227 H8 C8 #16 C7 5 1 1 0 110.505 -0.044 0.003 0.000 0.070 C7 C8 #16 H9 1 1 5 0 111.313 0.764 0.015 0.006 0.227 H9 C8 #16 C7 5 1 1 0 111.313 0.764 0.002 0.000 0.070 C7 C8 #16 H10 1 1 5 0 111.322 0.773 0.015 0.007 0.227 H10 C8 #16 C7 5 1 1 0 111.322 0.773 0.002 0.000 0.070 H8 C8 #16 H9 5 1 5 0 107.170 -1.666 0.003 -0.001 0.115 H9 C8 #16 H8 5 1 5 0 107.170 -1.666 0.002 -0.001 0.115 H8 C8 #16 H10 5 1 5 0 107.123 -1.713 0.003 -0.002 0.115 H10 C8 #16 H8 5 1 5 0 107.123 -1.713 0.002 -0.001 0.115 H9 C8 #16 H10 5 1 5 0 109.233 0.397 0.002 0.000 0.115 H10 C8 #16 H9 5 1 5 0 109.233 0.397 0.002 0.000 0.115 C7 C9 #17 H11 1 1 5 0 111.309 0.760 0.015 0.007 0.227 H11 C9 #17 C7 5 1 1 0 111.309 0.760 0.002 0.000 0.070 C7 C9 #17 H12 1 1 5 0 110.502 -0.047 0.015 0.000 0.227 H12 C9 #17 C7 5 1 1 0 110.502 -0.047 0.003 0.000 0.070 C7 C9 #17 H13 1 1 5 0 111.314 0.765 0.015 0.007 0.227 H13 C9 #17 C7 5 1 1 0 111.314 0.765 0.002 0.000 0.070 H11 C9 #17 H12 5 1 5 0 107.183 -1.653 0.002 -0.001 0.115 H12 C9 #17 H11 5 1 5 0 107.183 -1.653 0.003 -0.002 0.115 H11 C9 #17 H13 5 1 5 0 109.244 0.408 0.002 0.000 0.115 H13 C9 #17 H11 5 1 5 0 109.244 0.408 0.002 0.000 0.115 H12 C9 #17 H13 5 1 5 0 107.113 -1.723 0.003 -0.002 0.115 H13 C9 #17 H12 5 1 5 0 107.113 -1.723 0.002 -0.001 0.115 O6 C10 #18 O7 6 1 6 0 109.342 -2.026 0.020 -0.033 0.320 O7 C10 #18 O6 6 1 6 0 109.342 -2.026 0.014 -0.023 0.320 O6 C10 #18 C11 6 1 1 0 109.458 1.325 0.020 0.028 0.417 C11 C10 #18 O6 1 1 6 0 109.458 1.325 0.014 0.008 0.173 O6 C10 #18 C12 6 1 1 0 108.561 0.428 0.020 0.009 0.417 C12 C10 #18 O6 1 1 6 0 108.561 0.428 0.018 0.003 0.173 O7 C10 #18 C11 6 1 1 0 108.816 0.683 0.014 0.010 0.417 C11 C10 #18 O7 1 1 6 0 108.816 0.683 0.014 0.004 0.173 O7 C10 #18 C12 6 1 1 0 109.723 1.590 0.014 0.023 0.417 C12 C10 #18 O7 1 1 6 0 109.723 1.590 0.018 0.012 0.173 C11 C10 #18 C12 1 1 1 0 110.921 1.313 0.014 0.010 0.206 C12 C10 #18 C11 1 1 1 0 110.921 1.313 0.018 0.012 0.206 C10 C11 #19 H14 1 1 5 0 110.602 0.053 0.014 0.000 0.227 H14 C11 #19 C10 5 1 1 0 110.602 0.053 0.002 0.000 0.070 C10 C11 #19 H15 1 1 5 0 111.334 0.785 0.014 0.006 0.227 H15 C11 #19 C10 5 1 1 0 111.334 0.785 0.002 0.000 0.070 C10 C11 #19 H16 1 1 5 0 111.291 0.742 0.014 0.006 0.227 H16 C11 #19 C10 5 1 1 0 111.291 0.742 0.002 0.000 0.070 H14 C11 #19 H15 5 1 5 0 107.246 -1.590 0.002 -0.001 0.115 H15 C11 #19 H14 5 1 5 0 107.246 -1.590 0.002 -0.001 0.115 H14 C11 #19 H16 5 1 5 0 106.957 -1.879 0.002 -0.001 0.115 H16 C11 #19 H14 5 1 5 0 106.957 -1.879 0.002 -0.001 0.115 H15 C11 #19 H16 5 1 5 0 109.231 0.395 0.002 0.000 0.115 H16 C11 #19 H15 5 1 5 0 109.231 0.395 0.002 0.000 0.115 C10 C12 #20 H17 1 1 5 0 111.241 0.692 0.018 0.007 0.227 H17 C12 #20 C10 5 1 1 0 111.241 0.692 0.002 0.000 0.070 C10 C12 #20 H18 1 1 5 0 111.206 0.657 0.018 0.007 0.227 H18 C12 #20 C10 5 1 1 0 111.206 0.657 0.002 0.000 0.070 C10 C12 #20 H19 1 1 5 0 110.850 0.301 0.018 0.003 0.227 H19 C12 #20 C10 5 1 1 0 110.850 0.301 0.003 0.000 0.070 H17 C12 #20 H18 5 1 5 0 109.210 0.374 0.002 0.000 0.115 H18 C12 #20 H17 5 1 5 0 109.210 0.374 0.002 0.000 0.115 H17 C12 #20 H19 5 1 5 0 107.177 -1.659 0.002 -0.001 0.115 H19 C12 #20 H17 5 1 5 0 107.177 -1.659 0.003 -0.001 0.115 H18 C12 #20 H19 5 1 5 0 106.981 -1.855 0.002 -0.001 0.115 H19 C12 #20 H18 5 1 5 0 106.981 -1.855 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1420 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 N1 O3 C1 #9 32 45 32 22 2.469 0.020 0.150 O2 N1 C1 O3 #3 32 45 22 32 -2.235 0.016 0.150 O3 N1 C1 O2 #2 32 45 22 32 2.226 0.016 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0528 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #9 N1 #8 O2 6 22 45 32 0 -70.647 0.000 0.000 0.000 0.000 O1 C1 #9 N1 #8 O3 6 22 45 32 0 111.853 0.000 0.000 0.000 0.000 O1 C1 #9 C2 #10 C3 6 22 22 1 0 101.514 0.185 0.000 0.000 0.236 O1 C1 #9 C2 #10 H2 6 22 22 5 0 -103.605 0.195 0.000 0.000 0.236 O1 C2 #10 C1 #9 N1 6 22 22 45 0 98.934 0.171 0.000 0.000 0.236 O1 C2 #10 C1 #9 H1 6 22 22 5 0 -106.264 0.207 0.000 0.000 0.236 O1 C2 #10 C3 #11 O4 6 22 1 6 0 53.832 0.006 0.000 0.000 0.236 O1 C2 #10 C3 #11 C4 6 22 1 1 0 168.966 0.019 0.000 0.000 0.236 O1 C2 #10 C3 #11 H3 6 22 1 5 0 -64.617 0.003 0.000 0.000 0.236 O2 N1 #8 C1 #9 C2 32 45 22 22 0 -135.281 0.000 0.000 0.000 0.000 O2 N1 #8 C1 #9 H1 32 45 22 5 0 67.929 0.000 0.000 0.000 0.000 O3 N1 #8 C1 #9 C2 32 45 22 22 0 47.219 0.000 0.000 0.000 0.000 O3 N1 #8 C1 #9 H1 32 45 22 5 0 -109.571 0.000 0.000 0.000 0.000 O4 C3 #11 C2 #10 C1 6 1 22 22 0 -13.169 0.209 0.000 0.000 0.236 O4 C3 #11 C2 #10 H2 6 1 22 5 0 -169.587 0.017 0.000 0.000 0.236 O4 C3 #11 C4 #12 O5 6 1 1 6 5 -36.409 0.465 0.313 -1.035 1.631 O4 C3 #11 C4 #12 C5 6 1 1 1 0 -155.919 0.428 -0.688 1.757 0.477 O4 C3 #11 C4 #12 H4 6 1 1 5 0 78.507 0.698 -0.654 1.072 0.279 O4 C7 #15 O5 #5 C4 6 1 6 1 5 -11.897 0.036 0.000 0.000 0.040 O4 C7 #15 C8 #16 H8 6 1 1 5 0 -60.317 0.320 -0.654 1.072 0.279 O4 C7 #15 C8 #16 H9 6 1 1 5 0 58.644 0.285 -0.654 1.072 0.279 O4 C7 #15 C8 #16 H10 6 1 1 5 0 -179.225 0.000 -0.654 1.072 0.279 O4 C7 #15 C9 #17 H11 6 1 1 5 0 178.300 0.001 -0.654 1.072 0.279 O4 C7 #15 C9 #17 H12 6 1 1 5 0 59.327 0.299 -0.654 1.072 0.279 O4 C7 #15 C9 #17 H13 6 1 1 5 0 -59.562 0.304 -0.654 1.072 0.279 O5 C4 #12 C3 #11 C2 6 1 1 22 0 -155.910 0.104 0.000 0.000 0.300 O5 C4 #12 C3 #11 H3 6 1 1 5 0 78.265 0.693 -0.654 1.072 0.279 O5 C4 #12 C5 #13 O6 6 1 1 6 0 -179.520 0.000 0.408 1.397 0.961 O5 C4 #12 C5 #13 C6 6 1 1 1 0 64.310 0.940 -0.688 1.757 0.477 O5 C4 #12 C5 #13 H5 6 1 1 5 0 -58.282 0.277 -0.654 1.072 0.279 O5 C7 #15 O4 #4 C3 6 1 6 1 5 -11.815 0.036 0.000 0.000 0.040 O5 C7 #15 C8 #16 H8 6 1 1 5 0 59.381 0.300 -0.654 1.072 0.279 O5 C7 #15 C8 #16 H9 6 1 1 5 0 178.342 0.001 -0.654 1.072 0.279 O5 C7 #15 C8 #16 H10 6 1 1 5 0 -59.528 0.304 -0.654 1.072 0.279 O5 C7 #15 C9 #17 H11 6 1 1 5 0 58.661 0.285 -0.654 1.072 0.279 O5 C7 #15 C9 #17 H12 6 1 1 5 0 -60.313 0.320 -0.654 1.072 0.279 O5 C7 #15 C9 #17 H13 6 1 1 5 0 -179.202 0.000 -0.654 1.072 0.279 O6 C5 #13 C4 #12 C3 6 1 1 1 0 -63.857 0.925 -0.688 1.757 0.477 O6 C5 #13 C4 #12 H4 6 1 1 5 0 61.254 0.340 -0.654 1.072 0.279 O6 C5 #13 C6 #14 O7 6 1 1 6 5 -33.874 0.616 0.313 -1.035 1.631 O6 C5 #13 C6 #14 H7 6 1 1 5 0 81.815 0.758 -0.654 1.072 0.279 O6 C5 #13 C6 #14 H6 6 1 1 5 0 -154.484 0.274 -0.654 1.072 0.279 O6 C10 #18 O7 #7 C6 6 1 6 1 5 -21.034 0.029 0.000 0.000 0.040 O6 C10 #18 C11 #19 H14 6 1 1 5 0 -61.577 0.347 -0.654 1.072 0.279 O6 C10 #18 C11 #19 H15 6 1 1 5 0 57.557 0.262 -0.654 1.072 0.279 O6 C10 #18 C11 #19 H16 6 1 1 5 0 179.679 0.000 -0.654 1.072 0.279 O6 C10 #18 C12 #20 H17 6 1 1 5 0 177.631 0.003 -0.654 1.072 0.279 O6 C10 #18 C12 #20 H18 6 1 1 5 0 -60.400 0.322 -0.654 1.072 0.279 O6 C10 #18 C12 #20 H19 6 1 1 5 0 58.481 0.282 -0.654 1.072 0.279 O7 C6 #14 C5 #13 C4 6 1 1 1 0 86.304 1.576 -0.688 1.757 0.477 O7 C6 #14 C5 #13 H5 6 1 1 5 0 -151.354 0.336 -0.654 1.072 0.279 O7 C10 #18 O6 #6 C5 6 1 6 1 5 -0.781 0.040 0.000 0.000 0.040 O7 C10 #18 C11 #19 H14 6 1 1 5 0 57.861 0.269 -0.654 1.072 0.279 O7 C10 #18 C11 #19 H15 6 1 1 5 0 176.996 0.004 -0.654 1.072 0.279 O7 C10 #18 C11 #19 H16 6 1 1 5 0 -60.883 0.332 -0.654 1.072 0.279 O7 C10 #18 C12 #20 H17 6 1 1 5 0 58.189 0.275 -0.654 1.072 0.279 O7 C10 #18 C12 #20 H18 6 1 1 5 0 -179.842 0.000 -0.654 1.072 0.279 O7 C10 #18 C12 #20 H19 6 1 1 5 0 -60.961 0.334 -0.654 1.072 0.279 N1 C1 #9 O1 #1 C2 45 22 6 22 0 -110.911 0.205 0.000 0.000 0.217 N1 C1 #9 C2 #10 C3 45 22 22 1 0 -159.552 0.061 0.000 0.000 0.236 N1 C1 #9 C2 #10 H2 45 22 22 5 0 -4.671 0.232 0.000 0.000 0.236 C1 O1 #1 C2 #10 C3 22 6 22 1 0 -113.418 0.211 0.000 0.000 0.217 C1 O1 #1 C2 #10 H2 22 6 22 5 0 111.038 0.205 0.000 0.000 0.217 C1 C2 #10 C3 #11 C4 22 22 1 1 0 101.966 0.187 0.000 0.000 0.236 C1 C2 #10 C3 #11 H3 22 22 1 5 0 -131.617 0.215 0.000 0.000 0.236 C2 O1 #1 C1 #9 H1 22 6 22 5 0 112.537 0.209 0.000 0.000 0.217 C2 C3 #11 O4 #4 C7 22 1 6 1 0 151.336 0.093 0.000 0.000 0.200 C2 C3 #11 C4 #12 C5 22 1 1 1 0 84.580 0.108 0.000 0.000 0.300 C2 C3 #11 C4 #12 H4 22 1 1 5 0 -40.994 0.068 0.000 0.000 0.300 C3 O4 #4 C7 #15 C8 1 6 1 1 0 107.197 1.122 -0.681 0.755 0.755 C3 O4 #4 C7 #15 C9 1 6 1 1 0 -131.158 1.004 -0.681 0.755 0.755 C3 C2 #10 C1 #9 H1 1 22 22 5 0 -4.750 0.232 0.000 0.000 0.236 C3 C4 #12 O5 #5 C7 1 1 6 1 5 29.305 -0.251 0.000 0.243 -0.596 C3 C4 #12 C5 #13 C6 1 1 1 1 0 179.974 0.000 0.103 0.681 0.332 C3 C4 #12 C5 #13 H5 1 1 1 5 0 57.381 0.046 0.639 -0.630 0.264 C4 O5 #5 C7 #15 C8 1 6 1 1 0 -131.310 1.001 -0.681 0.755 0.755 C4 O5 #5 C7 #15 C9 1 6 1 1 0 107.006 1.120 -0.681 0.755 0.755 C4 C3 #11 O4 #4 C7 1 1 6 1 5 29.080 -0.255 0.000 0.243 -0.596 C4 C3 #11 C2 #10 H2 1 1 22 5 0 -54.452 0.005 0.000 0.000 0.236 C4 C5 #13 O6 #6 C10 1 1 6 1 0 -100.273 1.022 -0.681 0.755 0.755 C4 C5 #13 C6 #14 H7 1 1 1 5 0 -158.007 0.013 0.639 -0.630 0.264 C4 C5 #13 C6 #14 H6 1 1 1 5 0 -34.305 0.486 0.639 -0.630 0.264 C5 O6 #6 C10 #18 C11 1 6 1 1 0 118.333 1.160 -0.681 0.755 0.755 C5 O6 #6 C10 #18 C12 1 6 1 1 0 -120.461 1.148 -0.681 0.755 0.755 C5 C4 #12 O5 #5 C7 1 1 6 1 0 151.470 0.479 -0.681 0.755 0.755 C5 C4 #12 C3 #11 H3 1 1 1 5 0 -41.245 0.345 0.639 -0.630 0.264 C5 C6 #14 O7 #7 C10 1 1 6 1 5 33.065 -0.178 0.000 0.243 -0.596 C6 O7 #7 C10 #18 C11 1 6 1 1 0 -140.545 0.784 -0.681 0.755 0.755 C6 O7 #7 C10 #18 C12 1 6 1 1 0 97.928 0.977 -0.681 0.755 0.755 C6 C5 #13 O6 #6 C10 1 1 6 1 5 20.932 -0.403 0.000 0.243 -0.596 C6 C5 #13 C4 #12 H4 1 1 1 5 0 -54.916 0.086 0.639 -0.630 0.264 C7 O4 #4 C3 #11 H3 1 6 1 5 0 -88.471 0.874 0.571 0.319 0.570 C7 O5 #5 C4 #12 H4 1 6 1 5 0 -87.322 0.862 0.571 0.319 0.570 C8 C7 #15 C9 #17 H11 1 1 1 5 0 -61.348 -0.012 0.639 -0.630 0.264 C8 C7 #15 C9 #17 H12 1 1 1 5 0 179.679 0.000 0.639 -0.630 0.264 C8 C7 #15 C9 #17 H13 1 1 1 5 0 60.790 -0.004 0.639 -0.630 0.264 C9 C7 #15 C8 #16 H8 1 1 1 5 0 179.764 0.000 0.639 -0.630 0.264 C9 C7 #15 C8 #16 H9 1 1 1 5 0 -61.275 -0.011 0.639 -0.630 0.264 C9 C7 #15 C8 #16 H10 1 1 1 5 0 60.856 -0.005 0.639 -0.630 0.264 C10 O6 #6 C5 #13 H5 1 6 1 5 0 138.596 0.656 0.571 0.319 0.570 C10 O7 #7 C6 #14 H7 1 6 1 5 0 -84.881 0.837 0.571 0.319 0.570 C10 O7 #7 C6 #14 H6 1 6 1 5 0 156.547 0.263 0.571 0.319 0.570 C11 C10 #18 C12 #20 H17 1 1 1 5 0 -62.067 -0.022 0.639 -0.630 0.264 C11 C10 #18 C12 #20 H18 1 1 1 5 0 59.903 0.008 0.639 -0.630 0.264 C11 C10 #18 C12 #20 H19 1 1 1 5 0 178.784 0.000 0.639 -0.630 0.264 C12 C10 #18 C11 #19 H14 1 1 1 5 0 178.655 0.000 0.639 -0.630 0.264 C12 C10 #18 C11 #19 H15 1 1 1 5 0 -62.210 -0.024 0.639 -0.630 0.264 C12 C10 #18 C11 #19 H16 1 1 1 5 0 59.911 0.008 0.639 -0.630 0.264 H1 C1 #9 C2 #10 H2 5 22 22 5 0 150.131 0.117 0.000 0.000 0.236 H2 C2 #10 C3 #11 H3 5 22 1 5 0 71.964 0.022 0.000 0.000 0.236 H3 C3 #11 C4 #12 H4 5 1 1 5 0 -166.819 -0.032 0.284 -1.386 0.314 H4 C4 #12 C5 #13 H5 5 1 1 5 0 -177.509 -0.001 0.284 -1.386 0.314 H7 C6 #14 C5 #13 H5 5 1 1 5 0 -35.665 -0.103 0.284 -1.386 0.314 H5 C5 #13 C6 #14 H6 5 1 1 5 0 88.037 -1.097 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 28.5131 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 31.930 12.418 49.241 -36.823 11.426 8.086 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.920 0.335 0.917 -0.582 12.907 3.590 0.076 O3 #3 O1 #1 3.253 -0.029 0.260 -0.289 11.605 3.590 0.076 O4 #4 O1 #1 2.863 0.410 1.036 -0.626 14.173 3.558 0.076 O6 #6 O5 #5 3.693 -0.072 0.047 -0.119 20.864 3.558 0.076 O7 #7 O5 #5 3.887 -0.061 0.024 -0.085 26.453 3.558 0.076 N1 #8 O4 #4 4.246 -0.052 0.018 -0.069 -37.874 3.827 0.069 C1 #9 O4 #4 2.805 1.277 2.233 -0.955 -10.404 3.799 0.067 C2 #10 O2 #2 3.541 -0.046 0.178 -0.225 1.695 3.823 0.068 C2 #10 O3 #3 2.906 0.887 1.694 -0.807 2.059 3.823 0.068 C2 #10 O5 #5 3.658 -0.063 0.108 -0.172 1.768 3.799 0.067 C2 #10 O6 #6 3.138 0.217 0.682 -0.465 2.742 3.799 0.067 C3 #11 O3 #3 4.227 -0.051 0.017 -0.068 -15.139 3.795 0.069 C3 #11 O6 #6 3.029 0.376 0.939 -0.563 -16.987 3.771 0.068 C3 #11 N1 #8 3.906 -0.069 0.090 -0.159 20.658 3.984 0.070 C4 #12 O1 #1 3.823 -0.067 0.057 -0.124 -5.329 3.771 0.068 C4 #12 O7 #7 3.098 0.245 0.733 -0.488 -12.407 3.771 0.068 C4 #12 C1 #9 3.579 -0.022 0.241 -0.263 4.093 3.961 0.068 C5 #13 O4 #4 3.684 -0.067 0.091 -0.158 -10.458 3.771 0.068 C5 #13 C2 #10 3.329 0.146 0.566 -0.420 -0.970 3.961 0.068 C6 #14 O5 #5 2.986 0.480 1.099 -0.618 -12.865 3.771 0.068 C6 #14 C3 #11 3.903 -0.068 0.076 -0.144 6.615 3.938 0.068 C7 #15 O1 #1 4.262 -0.047 0.014 -0.061 -12.765 3.771 0.068 C7 #15 C1 #9 4.074 -0.066 0.047 -0.113 9.605 3.961 0.068 C7 #15 C2 #10 3.571 -0.019 0.247 -0.266 -1.810 3.961 0.068 C7 #15 C5 #13 3.597 -0.034 0.210 -0.244 10.707 3.938 0.068 C7 #15 C6 #14 4.375 -0.051 0.017 -0.068 11.767 3.938 0.068 C8 #16 C3 #11 3.250 0.223 0.695 -0.472 0.000 3.938 0.068 C8 #16 C4 #12 3.452 0.026 0.346 -0.320 0.000 3.938 0.068 C8 #16 C5 #13 4.452 -0.047 0.014 -0.061 0.000 3.938 0.068 C9 #17 C1 #9 4.491 -0.046 0.013 -0.059 0.000 3.961 0.068 C9 #17 C2 #10 4.428 -0.049 0.016 -0.065 0.000 3.961 0.068 C9 #17 C3 #11 3.457 0.023 0.340 -0.317 0.000 3.938 0.068 C9 #17 C4 #12 3.241 0.236 0.717 -0.481 0.000 3.938 0.068 C10 #18 C2 #10 4.103 -0.065 0.043 -0.108 -2.105 3.961 0.068 C10 #18 C3 #11 4.128 -0.063 0.037 -0.100 16.693 3.938 0.068 C10 #18 C4 #12 3.212 0.282 0.791 -0.509 11.970 3.938 0.068 C11 #19 O3 #3 3.573 -0.057 0.148 -0.205 0.000 3.795 0.069 C11 #19 N1 #8 4.529 -0.047 0.013 -0.060 0.000 3.984 0.070 C11 #19 C2 #10 3.930 -0.068 0.075 -0.143 0.000 3.961 0.068 C11 #19 C3 #11 4.404 -0.049 0.016 -0.065 0.000 3.938 0.068 C11 #19 C4 #12 3.720 -0.057 0.139 -0.197 0.000 3.938 0.068 C11 #19 C5 #13 3.364 0.090 0.468 -0.378 0.000 3.938 0.068 C11 #19 C6 #14 3.503 0.000 0.290 -0.291 0.000 3.938 0.068 C12 #20 C5 #13 3.375 0.081 0.450 -0.370 0.000 3.938 0.068 C12 #20 C6 #14 3.137 0.433 1.025 -0.593 0.000 3.938 0.068 H1 #21 O2 #2 2.732 0.160 0.428 -0.268 -4.655 3.368 0.034 H1 #21 O3 #3 2.996 0.000 0.147 -0.148 -4.252 3.368 0.034 H1 #21 O4 #4 2.537 0.435 0.843 -0.407 -7.188 3.325 0.035 H1 #21 C3 #11 2.900 0.147 0.375 -0.228 3.166 3.599 0.028 H1 #21 C4 #12 3.757 -0.026 0.016 -0.042 2.443 3.599 0.028 H1 #21 C7 #15 3.702 -0.027 0.020 -0.047 4.956 3.599 0.028 H1 #21 C9 #17 3.817 -0.025 0.013 -0.038 0.000 3.599 0.028 H2 #22 O3 #3 2.736 0.155 0.421 -0.266 -6.199 3.368 0.034 H2 #22 O4 #4 3.364 -0.035 0.030 -0.065 -4.086 3.325 0.035 H2 #22 O6 #6 2.467 0.631 1.118 -0.487 -7.388 3.325 0.035 H2 #22 N1 #8 2.768 0.396 0.739 -0.343 7.733 3.667 0.028 H2 #22 C4 #12 2.798 0.264 0.551 -0.287 2.448 3.599 0.028 H2 #22 C5 #13 3.104 0.026 0.173 -0.147 2.948 3.599 0.028 H2 #22 C10 #18 3.393 -0.023 0.059 -0.082 5.401 3.599 0.028 H2 #22 C11 #19 3.202 0.000 0.120 -0.120 0.000 3.599 0.028 H3 #23 O1 #1 2.785 0.082 0.306 -0.223 0.000 3.325 0.035 H3 #23 O5 #5 2.739 0.121 0.370 -0.249 0.000 3.325 0.035 H3 #23 O6 #6 3.196 -0.033 0.058 -0.091 0.000 3.325 0.035 H3 #23 C1 #9 3.402 -0.021 0.063 -0.084 0.000 3.633 0.027 H3 #23 C5 #13 2.708 0.418 0.772 -0.354 0.000 3.599 0.028 H3 #23 C7 #15 2.749 0.342 0.663 -0.322 0.000 3.599 0.028 H3 #23 C8 #16 3.217 -0.003 0.114 -0.117 0.000 3.599 0.028 H3 #23 H2 #22 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H4 #24 O4 #4 2.715 0.144 0.408 -0.263 0.000 3.325 0.035 H4 #24 O6 #6 2.731 0.127 0.381 -0.253 0.000 3.325 0.035 H4 #24 O7 #7 2.850 0.042 0.234 -0.192 0.000 3.325 0.035 H4 #24 C1 #9 3.360 -0.018 0.073 -0.091 0.000 3.633 0.027 H4 #24 C2 #10 2.671 0.553 0.955 -0.402 0.000 3.633 0.027 H4 #24 C6 #14 2.762 0.319 0.631 -0.312 0.000 3.599 0.028 H4 #24 C7 #15 2.735 0.366 0.698 -0.332 0.000 3.599 0.028 H4 #24 C9 #17 3.200 0.000 0.121 -0.121 0.000 3.599 0.028 H4 #24 C10 #18 3.064 0.042 0.202 -0.160 0.000 3.599 0.028 H4 #24 C11 #19 3.189 0.002 0.126 -0.123 0.000 3.599 0.028 H4 #24 H2 #22 2.895 -0.021 0.030 -0.051 0.000 2.970 0.022 H4 #24 H3 #23 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H7 #25 O6 #6 2.770 0.094 0.325 -0.231 0.000 3.325 0.035 H7 #25 C4 #12 3.457 -0.026 0.047 -0.073 0.000 3.599 0.028 H7 #25 C10 #18 2.697 0.442 0.805 -0.364 0.000 3.599 0.028 H7 #25 C12 #20 3.029 0.058 0.230 -0.172 0.000 3.599 0.028 H8 #26 O4 #4 2.677 0.187 0.475 -0.288 0.000 3.325 0.035 H8 #26 O5 #5 2.658 0.213 0.515 -0.302 0.000 3.325 0.035 H8 #26 C3 #11 3.118 0.022 0.165 -0.143 0.000 3.599 0.028 H8 #26 C4 #12 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H8 #26 C9 #17 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H8 #26 H3 #23 2.721 -0.012 0.065 -0.076 0.000 2.970 0.022 H9 #27 O4 #4 2.676 0.189 0.478 -0.289 0.000 3.325 0.035 H9 #27 O5 #5 3.362 -0.035 0.031 -0.066 0.000 3.325 0.035 H9 #27 C3 #11 3.792 -0.026 0.014 -0.040 0.000 3.599 0.028 H9 #27 C9 #17 2.791 0.274 0.565 -0.292 0.000 3.599 0.028 H11 #28 O4 #4 3.361 -0.035 0.031 -0.066 0.000 3.325 0.035 H11 #28 O5 #5 2.676 0.189 0.478 -0.289 0.000 3.325 0.035 H11 #28 C4 #12 3.785 -0.026 0.015 -0.040 0.000 3.599 0.028 H11 #28 C8 #16 2.792 0.273 0.564 -0.291 0.000 3.599 0.028 H12 #29 O4 #4 2.656 0.215 0.518 -0.303 0.000 3.325 0.035 H12 #29 O5 #5 2.677 0.187 0.476 -0.288 0.000 3.325 0.035 H12 #29 C3 #11 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H12 #29 C4 #12 3.108 0.025 0.171 -0.146 0.000 3.599 0.028 H12 #29 C8 #16 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H12 #29 H4 #24 2.701 -0.009 0.071 -0.080 0.000 2.970 0.022 H13 #30 O4 #4 2.670 0.197 0.490 -0.293 0.000 3.325 0.035 H13 #30 O5 #5 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035 H13 #30 C8 #16 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H13 #30 H9 #27 2.616 0.005 0.104 -0.099 0.000 2.970 0.022 H14 #31 O3 #3 2.947 0.015 0.180 -0.165 0.000 3.368 0.034 H14 #31 O6 #6 2.695 0.166 0.442 -0.276 0.000 3.325 0.035 H14 #31 O7 #7 2.650 0.223 0.530 -0.308 0.000 3.325 0.035 H14 #31 N1 #8 3.821 -0.026 0.016 -0.042 0.000 3.667 0.028 H14 #31 C1 #9 3.813 -0.025 0.015 -0.040 0.000 3.633 0.027 H14 #31 C2 #10 3.358 -0.018 0.074 -0.092 0.000 3.633 0.027 H14 #31 C3 #11 3.841 -0.025 0.012 -0.037 0.000 3.599 0.028 H14 #31 C4 #12 3.198 0.000 0.122 -0.121 0.000 3.599 0.028 H14 #31 C5 #13 3.313 -0.017 0.079 -0.096 0.000 3.599 0.028 H14 #31 C6 #14 3.587 -0.028 0.029 -0.057 0.000 3.599 0.028 H14 #31 C12 #20 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H14 #31 H2 #22 2.884 -0.021 0.031 -0.052 0.000 2.970 0.022 H14 #31 H4 #24 2.445 0.074 0.227 -0.153 0.000 2.970 0.022 H15 #32 O3 #3 3.168 -0.028 0.074 -0.103 0.000 3.368 0.034 H15 #32 O6 #6 2.675 0.190 0.480 -0.290 0.000 3.325 0.035 H15 #32 O7 #7 3.364 -0.035 0.030 -0.065 0.000 3.325 0.035 H15 #32 C2 #10 3.822 -0.025 0.014 -0.039 0.000 3.633 0.027 H15 #32 C5 #13 3.890 -0.023 0.010 -0.034 0.000 3.599 0.028 H15 #32 C12 #20 2.792 0.273 0.564 -0.291 0.000 3.599 0.028 H15 #32 H2 #22 2.921 -0.021 0.027 -0.048 0.000 2.970 0.022 H16 #33 O6 #6 3.377 -0.035 0.029 -0.064 0.000 3.325 0.035 H16 #33 O7 #7 2.684 0.178 0.462 -0.283 0.000 3.325 0.035 H16 #33 C12 #20 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H17 #34 O6 #6 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035 H17 #34 O7 #7 2.682 0.181 0.465 -0.285 0.000 3.325 0.035 H17 #34 C6 #14 3.674 -0.028 0.022 -0.049 0.000 3.599 0.028 H17 #34 C11 #19 2.790 0.275 0.568 -0.292 0.000 3.599 0.028 H17 #34 H16 #33 2.604 0.008 0.110 -0.102 0.000 2.970 0.022 H18 #35 O6 #6 2.681 0.182 0.468 -0.286 0.000 3.325 0.035 H18 #35 O7 #7 3.376 -0.035 0.029 -0.064 0.000 3.325 0.035 H18 #35 C11 #19 2.772 0.302 0.607 -0.305 0.000 3.599 0.028 H18 #35 H15 #32 2.605 0.008 0.109 -0.101 0.000 2.970 0.022 H18 #35 H16 #33 3.130 -0.020 0.011 -0.031 0.000 2.970 0.022 H19 #36 O6 #6 2.661 0.208 0.508 -0.300 0.000 3.325 0.035 H19 #36 O7 #7 2.698 0.162 0.436 -0.274 0.000 3.325 0.035 H19 #36 C5 #13 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H19 #36 C6 #14 2.963 0.097 0.295 -0.198 0.000 3.599 0.028 H19 #36 C11 #19 3.468 -0.027 0.045 -0.071 0.000 3.599 0.028 H19 #36 H7 #25 2.488 0.050 0.186 -0.136 0.000 2.970 0.022 H5 #37 O5 #5 2.671 0.195 0.487 -0.292 0.000 3.325 0.035 H5 #37 O7 #7 3.230 -0.034 0.051 -0.085 0.000 3.325 0.035 H5 #37 C2 #10 3.752 -0.026 0.018 -0.044 0.000 3.633 0.027 H5 #37 C3 #11 2.791 0.274 0.566 -0.292 0.000 3.599 0.028 H5 #37 C7 #15 3.741 -0.027 0.017 -0.044 0.000 3.599 0.028 H5 #37 C10 #18 3.155 0.011 0.143 -0.132 0.000 3.599 0.028 H5 #37 H3 #23 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H5 #37 H4 #24 3.080 -0.021 0.014 -0.034 0.000 2.970 0.022 H5 #37 H7 #25 2.369 0.135 0.323 -0.187 0.000 2.970 0.022 H6 #38 O5 #5 2.631 0.252 0.574 -0.322 0.000 3.325 0.035 H6 #38 O6 #6 3.285 -0.035 0.041 -0.076 0.000 3.325 0.035 H6 #38 C4 #12 2.685 0.468 0.841 -0.374 0.000 3.599 0.028 H6 #38 C10 #18 3.208 -0.001 0.117 -0.119 0.000 3.599 0.028 H6 #38 H4 #24 2.836 -0.020 0.039 -0.058 0.000 2.970 0.022 H6 #38 H5 #37 2.736 -0.013 0.061 -0.074 0.000 2.970 0.022 H10 #39 O4 #4 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035 H10 #39 O5 #5 2.671 0.195 0.488 -0.293 0.000 3.325 0.035 H10 #39 C9 #17 2.788 0.278 0.572 -0.294 0.000 3.599 0.028 H10 #39 H11 #28 2.618 0.005 0.103 -0.098 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: E-1,2-EPOXY-2-METHYLSULFONYL-1-PHENYLPROPANE 981051416 New Structure Name/Conformational Index: JAHKOS RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 O1 #2 O2S O2 #3 O2S O3 #4 OR C1 #5 CR3R C2 #6 CR3R C3 #7 CR C4 #8 CR C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 6 C1 #5 22 C2 #6 22 C3 #7 1 C4 #8 1 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.172 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.296 C1 #5 0.076 C2 #6 0.080 C3 #7 0.095 C4 #8 0.105 C5 #9 -0.032 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 H1 #15 0.100 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.150 H9 #23 0.150 H10 #24 0.150 H11 #25 0.150 H12 #26 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 38.38561 Bond Stretching 2.02373 Angle Bending 6.42785 Out-of-Plane Bending 0.00128 Stretch-Bend -1.40326 Bond Torsion Rotatable Bonds 2.87426 Ring Bonds 2.21768 Total Torsion 5.09193 Nonbonded vdW Repulsion 40.47997 vdW Attraction -23.29682 Net vdW 17.18316 Electrostatic 9.06091 RMS gradient = 3.02E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.451 1.450 0.001 0.001 10.748 S1 #1 O2 #3 18 32 0 1.451 1.450 0.001 0.000 10.748 S1 #1 C1 #5 18 22 0 1.799 1.822 -0.023 0.107 2.757 S1 #1 C4 #8 18 1 0 1.772 1.772 0.000 0.000 3.258 O3 #4 C1 #5 6 22 0 1.431 1.433 -0.002 0.001 4.556 O3 #4 C2 #6 6 22 0 1.447 1.433 0.014 0.065 4.556 C1 #5 C2 #6 22 22 0 1.509 1.499 0.010 0.027 3.969 C1 #5 C3 #7 22 1 0 1.480 1.482 -0.002 0.002 4.286 C2 #6 C5 #9 22 37 0 1.507 1.471 0.036 0.395 4.481 C2 #6 H1 #15 22 5 0 1.087 1.082 0.005 0.008 5.191 C3 #7 H2 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 H3 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #7 H4 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #8 H5 #19 1 5 0 1.091 1.093 -0.002 0.001 4.766 C4 #8 H6 #20 1 5 0 1.091 1.093 -0.002 0.001 4.766 C4 #8 H7 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #9 C6 #10 37 37 0 1.405 1.374 0.031 0.358 5.573 C5 #9 C10 #14 37 37 0 1.405 1.374 0.031 0.372 5.573 C6 #10 C7 #11 37 37 0 1.397 1.374 0.023 0.205 5.573 C6 #10 H8 #22 37 5 0 1.089 1.084 0.005 0.008 5.306 C7 #11 C8 #12 37 37 0 1.392 1.374 0.018 0.124 5.573 C7 #11 H9 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C8 #12 C9 #13 37 37 0 1.392 1.374 0.018 0.122 5.573 C8 #12 H10 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #13 C10 #14 37 37 0 1.397 1.374 0.023 0.206 5.573 C9 #13 H11 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #14 H12 #26 37 5 0 1.089 1.084 0.005 0.008 5.306 TOTAL BOND STRAIN ENERGY = 2.0237 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.314 120.924 -0.610 0.013 1.569 O1 S1 #1 C1 32 18 22 0 106.813 105.247 1.566 0.078 1.465 O1 S1 #1 C4 32 18 1 0 107.773 107.066 0.707 0.016 1.446 O2 S1 #1 C1 32 18 22 0 108.441 105.247 3.194 0.320 1.465 O2 S1 #1 C4 32 18 1 0 107.891 107.066 0.825 0.021 1.446 C1 S1 #1 C4 22 18 1 0 104.535 101.417 3.118 0.252 1.207 C1 O3 #4 C2 22 6 22 3 63.232 58.680 4.552 0.106 0.242 S1 C1 #5 O3 18 22 6 0 111.344 107.009 4.335 0.552 1.381 S1 C1 #5 C2 18 22 22 0 115.941 109.054 6.887 1.067 1.078 S1 C1 #5 C3 18 22 1 0 115.116 108.265 6.851 1.075 1.097 O3 C1 #5 C2 6 22 22 3 58.915 60.711 -1.796 0.015 0.205 O3 C1 #5 C3 6 22 1 0 115.095 113.545 1.550 0.061 1.179 C2 C1 #5 C3 22 22 1 0 126.038 118.246 7.792 1.096 0.871 O3 C2 #6 C1 6 22 22 3 57.853 60.711 -2.858 0.037 0.205 O3 C2 #6 C5 6 22 37 0 117.994 118.170 -0.176 0.001 1.093 O3 C2 #6 H1 6 22 5 0 115.596 117.836 -2.240 0.076 0.683 C1 C2 #6 C5 22 22 37 0 120.483 120.135 0.348 0.002 0.847 C1 C2 #6 H1 22 22 5 0 118.486 117.875 0.611 0.005 0.583 C5 C2 #6 H1 37 22 5 0 114.573 119.438 -4.865 0.285 0.532 C1 C3 #7 H2 22 1 5 0 110.568 110.380 0.188 0.000 0.618 C1 C3 #7 H3 22 1 5 0 111.231 110.380 0.851 0.010 0.618 C1 C3 #7 H4 22 1 5 0 112.037 110.380 1.657 0.037 0.618 H2 C3 #7 H3 5 1 5 0 108.217 108.836 -0.619 0.004 0.516 H2 C3 #7 H4 5 1 5 0 107.589 108.836 -1.247 0.018 0.516 H3 C3 #7 H4 5 1 5 0 107.014 108.836 -1.822 0.038 0.516 S1 C4 #8 H5 18 1 5 0 109.145 106.855 2.290 0.075 0.663 S1 C4 #8 H6 18 1 5 0 109.076 106.855 2.221 0.071 0.663 S1 C4 #8 H7 18 1 5 0 108.082 106.855 1.227 0.022 0.663 H5 C4 #8 H6 5 1 5 0 110.842 108.836 2.006 0.045 0.516 H5 C4 #8 H7 5 1 5 0 109.781 108.836 0.945 0.010 0.516 H6 C4 #8 H7 5 1 5 0 109.860 108.836 1.024 0.012 0.516 C2 C5 #9 C6 22 37 37 0 121.699 125.777 -4.078 0.302 0.805 C2 C5 #9 C10 22 37 37 0 120.828 125.777 -4.949 0.447 0.805 C6 C5 #9 C10 37 37 37 0 117.468 119.977 -2.509 0.094 0.669 C5 C6 #10 C7 37 37 37 0 121.395 119.977 1.418 0.029 0.669 C5 C6 #10 H8 37 37 5 0 119.526 120.571 -1.045 0.014 0.563 C7 C6 #10 H8 37 37 5 0 119.079 120.571 -1.492 0.028 0.563 C6 C7 #11 C8 37 37 37 0 119.989 119.977 0.012 0.000 0.669 C6 C7 #11 H9 37 37 5 0 119.932 120.571 -0.639 0.005 0.563 C8 C7 #11 H9 37 37 5 0 120.079 120.571 -0.492 0.003 0.563 C7 C8 #12 C9 37 37 37 0 119.776 119.977 -0.201 0.001 0.669 C7 C8 #12 H10 37 37 5 0 120.101 120.571 -0.470 0.003 0.563 C9 C8 #12 H10 37 37 5 0 120.123 120.571 -0.448 0.002 0.563 C8 C9 #13 C10 37 37 37 0 119.994 119.977 0.017 0.000 0.669 C8 C9 #13 H11 37 37 5 0 120.037 120.571 -0.534 0.004 0.563 C10 C9 #13 H11 37 37 5 0 119.968 120.571 -0.603 0.004 0.563 C5 C10 #14 C9 37 37 37 0 121.375 119.977 1.398 0.028 0.669 C5 C10 #14 H12 37 37 5 0 119.729 120.571 -0.842 0.009 0.563 C9 C10 #14 H12 37 37 5 0 118.896 120.571 -1.675 0.035 0.563 TOTAL ANGLE STRAIN ENERGY = 6.4279 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.314 -0.610 0.001 -0.001 0.404 O2 S1 #1 O1 32 18 32 0 120.314 -0.610 0.001 0.000 0.404 O1 S1 #1 C1 32 18 22 0 106.813 1.566 0.001 0.001 0.300 C1 S1 #1 O1 22 18 32 0 106.813 1.566 -0.023 -0.027 0.300 O1 S1 #1 C4 32 18 1 0 107.773 0.707 0.001 0.001 0.390 C4 S1 #1 O1 1 18 32 0 107.773 0.707 0.000 0.000 -0.091 O2 S1 #1 C1 32 18 22 0 108.441 3.194 0.001 0.001 0.300 C1 S1 #1 O2 22 18 32 0 108.441 3.194 -0.023 -0.055 0.300 O2 S1 #1 C4 32 18 1 0 107.891 0.825 0.001 0.000 0.390 C4 S1 #1 O2 1 18 32 0 107.891 0.825 0.000 0.000 -0.091 C1 S1 #1 C4 22 18 1 0 104.535 3.118 -0.023 -0.053 0.300 C4 S1 #1 C1 1 18 22 0 104.535 3.118 0.000 0.001 0.300 C1 O3 #4 C2 22 6 22 5 63.232 4.552 -0.002 -0.007 0.300 C2 O3 #4 C1 22 6 22 5 63.232 4.552 0.014 0.049 0.300 S1 C1 #5 O3 18 22 6 0 111.344 4.335 -0.023 -0.123 0.500 O3 C1 #5 S1 6 22 18 0 111.344 4.335 -0.002 -0.007 0.300 S1 C1 #5 C2 18 22 22 0 115.941 6.887 -0.023 -0.196 0.500 C2 C1 #5 S1 22 22 18 0 115.941 6.887 0.010 0.051 0.300 S1 C1 #5 C3 18 22 1 0 115.116 6.851 -0.023 -0.195 0.500 C3 C1 #5 S1 1 22 18 0 115.116 6.851 -0.002 -0.012 0.300 O3 C1 #5 C2 6 22 22 5 58.915 -1.796 -0.002 0.003 0.300 C2 C1 #5 O3 22 22 6 5 58.915 -1.796 0.010 -0.013 0.300 O3 C1 #5 C3 6 22 1 0 115.095 1.550 -0.002 -0.002 0.300 C3 C1 #5 O3 1 22 6 0 115.095 1.550 -0.002 -0.003 0.300 C2 C1 #5 C3 22 22 1 0 126.038 7.792 0.010 0.008 0.039 C3 C1 #5 C2 1 22 22 0 126.038 7.792 -0.002 -0.009 0.199 O3 C2 #6 C1 6 22 22 5 57.853 -2.858 0.014 -0.031 0.300 C1 C2 #6 O3 22 22 6 5 57.853 -2.858 0.010 -0.021 0.300 O3 C2 #6 C5 6 22 37 0 117.994 -0.176 0.014 -0.002 0.300 C5 C2 #6 O3 37 22 6 0 117.994 -0.176 0.036 -0.005 0.300 O3 C2 #6 H1 6 22 5 0 115.596 -2.240 0.014 -0.024 0.300 H1 C2 #6 O3 5 22 6 0 115.596 -2.240 0.005 -0.003 0.100 C1 C2 #6 C5 22 22 37 0 120.483 0.348 0.010 0.003 0.300 C5 C2 #6 C1 37 22 22 0 120.483 0.348 0.036 0.010 0.300 C1 C2 #6 H1 22 22 5 0 118.486 0.611 0.010 0.002 0.108 H1 C2 #6 C1 5 22 22 0 118.486 0.611 0.005 0.001 0.181 C5 C2 #6 H1 37 22 5 0 114.573 -4.865 0.036 -0.133 0.300 H1 C2 #6 C5 5 22 37 0 114.573 -4.865 0.005 -0.006 0.100 C1 C3 #7 H2 22 1 5 0 110.568 0.188 -0.002 0.000 0.267 H2 C3 #7 C1 5 1 22 0 110.568 0.188 0.002 0.000 0.055 C1 C3 #7 H3 22 1 5 0 111.231 0.851 -0.002 -0.001 0.267 H3 C3 #7 C1 5 1 22 0 111.231 0.851 0.002 0.000 0.055 C1 C3 #7 H4 22 1 5 0 112.037 1.657 -0.002 -0.002 0.267 H4 C3 #7 C1 5 1 22 0 112.037 1.657 0.002 0.000 0.055 H2 C3 #7 H3 5 1 5 0 108.217 -0.619 0.002 0.000 0.115 H3 C3 #7 H2 5 1 5 0 108.217 -0.619 0.002 0.000 0.115 H2 C3 #7 H4 5 1 5 0 107.589 -1.247 0.002 -0.001 0.115 H4 C3 #7 H2 5 1 5 0 107.589 -1.247 0.002 -0.001 0.115 H3 C3 #7 H4 5 1 5 0 107.014 -1.822 0.002 -0.001 0.115 H4 C3 #7 H3 5 1 5 0 107.014 -1.822 0.002 -0.001 0.115 S1 C4 #8 H5 18 1 5 0 109.145 2.290 0.000 0.001 0.218 H5 C4 #8 S1 5 1 18 0 109.145 2.290 -0.002 -0.001 0.121 S1 C4 #8 H6 18 1 5 0 109.076 2.221 0.000 0.001 0.218 H6 C4 #8 S1 5 1 18 0 109.076 2.221 -0.002 -0.001 0.121 S1 C4 #8 H7 18 1 5 0 108.082 1.227 0.000 0.000 0.218 H7 C4 #8 S1 5 1 18 0 108.082 1.227 -0.001 0.000 0.121 H5 C4 #8 H6 5 1 5 0 110.842 2.006 -0.002 -0.001 0.115 H6 C4 #8 H5 5 1 5 0 110.842 2.006 -0.002 -0.001 0.115 H5 C4 #8 H7 5 1 5 0 109.781 0.945 -0.002 0.000 0.115 H7 C4 #8 H5 5 1 5 0 109.781 0.945 -0.001 0.000 0.115 H6 C4 #8 H7 5 1 5 0 109.860 1.024 -0.002 -0.001 0.115 H7 C4 #8 H6 5 1 5 0 109.860 1.024 -0.001 0.000 0.115 C2 C5 #9 C6 22 37 37 0 121.699 -4.078 0.036 -0.112 0.300 C6 C5 #9 C2 37 37 22 0 121.699 -4.078 0.031 -0.095 0.300 C2 C5 #9 C10 22 37 37 0 120.828 -4.949 0.036 -0.135 0.300 C10 C5 #9 C2 37 37 22 0 120.828 -4.949 0.031 -0.117 0.300 C6 C5 #9 C10 37 37 37 0 117.468 -2.509 0.031 0.080 -0.411 C10 C5 #9 C6 37 37 37 0 117.468 -2.509 0.031 0.081 -0.411 C5 C6 #10 C7 37 37 37 0 121.395 1.418 0.031 -0.045 -0.411 C7 C6 #10 C5 37 37 37 0 121.395 1.418 0.023 -0.034 -0.411 C5 C6 #10 H8 37 37 5 0 119.526 -1.045 0.031 -0.020 0.250 H8 C6 #10 C5 5 37 37 0 119.526 -1.045 0.005 -0.003 0.279 C7 C6 #10 H8 37 37 5 0 119.079 -1.492 0.023 -0.022 0.250 H8 C6 #10 C7 5 37 37 0 119.079 -1.492 0.005 -0.005 0.279 C6 C7 #11 C8 37 37 37 0 119.989 0.012 0.023 0.000 -0.411 C8 C7 #11 C6 37 37 37 0 119.989 0.012 0.018 0.000 -0.411 C6 C7 #11 H9 37 37 5 0 119.932 -0.639 0.023 -0.009 0.250 H9 C7 #11 C6 5 37 37 0 119.932 -0.639 0.003 -0.001 0.279 C8 C7 #11 H9 37 37 5 0 120.079 -0.492 0.018 -0.006 0.250 H9 C7 #11 C8 5 37 37 0 120.079 -0.492 0.003 -0.001 0.279 C7 C8 #12 C9 37 37 37 0 119.776 -0.201 0.018 0.004 -0.411 C9 C8 #12 C7 37 37 37 0 119.776 -0.201 0.018 0.004 -0.411 C7 C8 #12 H10 37 37 5 0 120.101 -0.470 0.018 -0.005 0.250 H10 C8 #12 C7 5 37 37 0 120.101 -0.470 0.003 -0.001 0.279 C9 C8 #12 H10 37 37 5 0 120.123 -0.448 0.018 -0.005 0.250 H10 C8 #12 C9 5 37 37 0 120.123 -0.448 0.003 -0.001 0.279 C8 C9 #13 C10 37 37 37 0 119.994 0.017 0.018 0.000 -0.411 C10 C9 #13 C8 37 37 37 0 119.994 0.017 0.023 0.000 -0.411 C8 C9 #13 H11 37 37 5 0 120.037 -0.534 0.018 -0.006 0.250 H11 C9 #13 C8 5 37 37 0 120.037 -0.534 0.003 -0.001 0.279 C10 C9 #13 H11 37 37 5 0 119.968 -0.603 0.023 -0.009 0.250 H11 C9 #13 C10 5 37 37 0 119.968 -0.603 0.003 -0.001 0.279 C5 C10 #14 C9 37 37 37 0 121.375 1.398 0.031 -0.045 -0.411 C9 C10 #14 C5 37 37 37 0 121.375 1.398 0.023 -0.033 -0.411 C5 C10 #14 H12 37 37 5 0 119.729 -0.842 0.031 -0.017 0.250 H12 C10 #14 C5 5 37 37 0 119.729 -0.842 0.005 -0.003 0.279 C9 C10 #14 H12 37 37 5 0 118.896 -1.675 0.023 -0.024 0.250 H12 C10 #14 C9 5 37 37 0 118.896 -1.675 0.005 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -1.4033 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C5 C6 C10 #14 22 37 37 37 0.728 0.000 0.035 C2 C5 C10 C6 #10 22 37 37 37 -0.721 0.000 0.035 C6 C5 C10 C2 #6 37 37 37 22 0.698 0.000 0.035 C5 C6 C7 H8 #22 37 37 37 5 0.101 0.000 0.015 C5 C6 H8 C7 #11 37 37 5 37 -0.099 0.000 0.015 C7 C6 H8 C5 #9 37 37 5 37 0.099 0.000 0.015 C6 C7 C8 H9 #23 37 37 37 5 -0.112 0.000 0.015 C6 C7 H9 C8 #12 37 37 5 37 0.112 0.000 0.015 C8 C7 H9 C6 #10 37 37 5 37 -0.112 0.000 0.015 C7 C8 C9 H10 #24 37 37 37 5 -0.203 0.000 0.015 C7 C8 H10 C9 #13 37 37 5 37 0.203 0.000 0.015 C9 C8 H10 C7 #11 37 37 5 37 -0.203 0.000 0.015 C8 C9 C10 H11 #25 37 37 37 5 -0.173 0.000 0.015 C8 C9 H11 C10 #14 37 37 5 37 0.173 0.000 0.015 C10 C9 H11 C8 #12 37 37 5 37 -0.173 0.000 0.015 C5 C10 C9 H12 #26 37 37 37 5 0.109 0.000 0.015 C5 C10 H12 C9 #13 37 37 5 37 -0.107 0.000 0.015 C9 C10 H12 C5 #9 37 37 5 37 0.106 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0013 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 O3 #4 C2 18 22 6 22 0 -108.230 0.197 0.000 0.000 0.217 S1 C1 #5 C2 #6 O3 18 22 22 6 0 100.330 0.179 0.000 0.000 0.236 S1 C1 #5 C2 #6 C5 18 22 22 37 0 -153.806 0.095 0.000 0.000 0.236 S1 C1 #5 C2 #6 H1 18 22 22 5 0 -3.527 0.234 0.000 0.000 0.236 S1 C1 #5 C3 #7 H2 18 22 1 5 0 71.489 0.021 0.000 0.000 0.236 S1 C1 #5 C3 #7 H3 18 22 1 5 0 -48.777 0.020 0.000 0.000 0.236 S1 C1 #5 C3 #7 H4 18 22 1 5 0 -168.506 0.021 0.000 0.000 0.236 O1 S1 #1 C1 #5 O3 32 18 22 6 0 -164.038 0.018 0.000 0.000 0.112 O1 S1 #1 C1 #5 C2 32 18 22 22 0 131.198 0.103 0.000 0.000 0.112 O1 S1 #1 C1 #5 C3 32 18 22 1 0 -30.718 0.054 0.000 0.000 0.112 O1 S1 #1 C4 #8 H5 32 18 1 5 0 176.190 0.006 0.000 0.585 0.388 O1 S1 #1 C4 #8 H6 32 18 1 5 0 54.954 0.399 0.000 0.585 0.388 O1 S1 #1 C4 #8 H7 32 18 1 5 0 -64.455 0.481 0.000 0.585 0.388 O2 S1 #1 C1 #5 O3 32 18 22 6 0 64.923 0.002 0.000 0.000 0.112 O2 S1 #1 C1 #5 C2 32 18 22 22 0 0.159 0.112 0.000 0.000 0.112 O2 S1 #1 C1 #5 C3 32 18 22 1 0 -161.757 0.024 0.000 0.000 0.112 O2 S1 #1 C4 #8 H5 32 18 1 5 0 -52.477 0.383 0.000 0.585 0.388 O2 S1 #1 C4 #8 H6 32 18 1 5 0 -173.713 0.017 0.000 0.585 0.388 O2 S1 #1 C4 #8 H7 32 18 1 5 0 66.878 0.507 0.000 0.585 0.388 O3 C1 #5 S1 #1 C4 6 22 18 1 0 -49.974 0.008 0.000 0.000 0.112 O3 C1 #5 C2 #6 C5 6 22 22 37 0 105.864 0.205 0.000 0.000 0.236 O3 C1 #5 C2 #6 H1 6 22 22 5 0 -103.858 0.196 0.000 0.000 0.236 O3 C1 #5 C3 #7 H2 6 22 1 5 0 -156.951 0.076 0.000 0.000 0.236 O3 C1 #5 C3 #7 H3 6 22 1 5 0 82.783 0.074 0.000 0.000 0.236 O3 C1 #5 C3 #7 H4 6 22 1 5 0 -36.946 0.076 0.000 0.000 0.236 O3 C2 #6 C1 #5 C3 6 22 22 1 0 -100.009 0.177 0.000 0.000 0.236 O3 C2 #6 C5 #9 C6 6 22 37 37 0 -38.172 0.000 0.000 0.000 0.000 O3 C2 #6 C5 #9 C10 6 22 37 37 0 142.676 0.000 0.000 0.000 0.000 C1 S1 #1 C4 #8 H5 22 18 1 5 0 62.806 0.001 0.000 0.000 0.100 C1 S1 #1 C4 #8 H6 22 18 1 5 0 -58.430 0.000 0.000 0.000 0.100 C1 S1 #1 C4 #8 H7 22 18 1 5 0 -177.839 0.000 0.000 0.000 0.100 C1 O3 #4 C2 #6 C5 22 6 22 37 0 -110.149 0.203 0.000 0.000 0.217 C1 O3 #4 C2 #6 H1 22 6 22 5 0 108.879 0.199 0.000 0.000 0.217 C1 C2 #6 C5 #9 C6 22 22 37 37 0 -105.445 0.000 0.000 0.000 0.000 C1 C2 #6 C5 #9 C10 22 22 37 37 0 75.403 0.000 0.000 0.000 0.000 C2 O3 #4 C1 #5 C3 22 6 22 1 0 118.440 0.217 0.000 0.000 0.217 C2 C1 #5 S1 #1 C4 22 22 18 1 0 -114.738 0.110 0.000 0.000 0.112 C2 C1 #5 C3 #7 H2 22 22 1 5 0 -88.317 0.108 0.000 0.000 0.236 C2 C1 #5 C3 #7 H3 22 22 1 5 0 151.417 0.109 0.000 0.000 0.236 C2 C1 #5 C3 #7 H4 22 22 1 5 0 31.688 0.108 0.000 0.000 0.236 C2 C5 #9 C6 #10 C7 22 37 37 37 0 -179.789 0.000 0.000 7.000 0.000 C2 C5 #9 C6 #10 H8 22 37 37 5 0 0.328 0.000 0.000 7.000 0.000 C2 C5 #9 C10 #14 C9 22 37 37 37 0 179.792 0.000 0.000 7.000 0.000 C2 C5 #9 C10 #14 H12 22 37 37 5 0 -0.083 0.000 0.000 7.000 0.000 C3 C1 #5 S1 #1 C4 1 22 18 1 0 83.346 0.037 0.000 0.000 0.112 C3 C1 #5 C2 #6 C5 1 22 22 37 0 5.855 0.230 0.000 0.000 0.236 C3 C1 #5 C2 #6 H1 1 22 22 5 0 156.133 0.081 0.000 0.000 0.236 C5 C6 #10 C7 #11 C8 37 37 37 37 0 0.254 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H9 37 37 37 5 0 -179.875 0.000 0.000 7.000 0.000 C5 C10 #14 C9 #13 C8 37 37 37 37 0 -0.246 0.000 0.000 7.000 0.000 C5 C10 #14 C9 #13 H11 37 37 37 5 0 179.955 0.000 0.000 7.000 0.000 C6 C5 #9 C2 #6 H1 37 37 22 5 0 103.186 0.000 0.000 0.000 0.000 C6 C5 #9 C10 #14 C9 37 37 37 37 0 0.605 0.001 0.000 7.000 0.000 C6 C5 #9 C10 #14 H12 37 37 37 5 0 -179.270 0.001 0.000 7.000 0.000 C6 C7 #11 C8 #12 C9 37 37 37 37 0 0.128 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H10 37 37 37 5 0 179.893 0.000 0.000 7.000 0.000 C7 C6 #10 C5 #9 C10 37 37 37 37 0 -0.609 0.001 0.000 7.000 0.000 C7 C8 #12 C9 #13 C10 37 37 37 37 0 -0.132 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H11 37 37 37 5 0 179.668 0.000 0.000 7.000 0.000 C8 C7 #11 C6 #10 H8 37 37 37 5 0 -179.861 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 H12 37 37 37 5 0 179.630 0.000 0.000 7.000 0.000 C9 C8 #12 C7 #11 H9 37 37 37 5 0 -179.743 0.000 0.000 7.000 0.000 C10 C5 #9 C2 #6 H1 37 37 22 5 0 -75.967 0.000 0.000 0.000 0.000 C10 C5 #9 C6 #10 H8 37 37 37 5 0 179.507 0.001 0.000 7.000 0.000 C10 C9 #13 C8 #12 H10 37 37 37 5 0 -179.897 0.000 0.000 7.000 0.000 H8 C6 #10 C7 #11 H9 5 37 37 5 0 0.009 0.000 0.000 7.000 0.000 H9 C7 #11 C8 #12 H10 5 37 37 5 0 0.023 0.000 0.000 7.000 0.000 H10 C8 #12 C9 #13 H11 5 37 37 5 0 -0.098 0.000 0.000 7.000 0.000 H11 C9 #13 C10 #14 H12 5 37 37 5 0 -0.170 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.0919 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 29.118 17.183 40.480 -23.297 9.061 2.874 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O1 #2 3.843 -0.066 0.031 -0.097 12.308 3.590 0.076 O3 #4 O2 #3 3.137 0.037 0.404 -0.367 15.037 3.590 0.076 C2 #6 O1 #2 3.813 -0.068 0.070 -0.139 -3.352 3.823 0.068 C2 #6 O2 #3 2.918 0.836 1.622 -0.785 -4.363 3.823 0.068 C3 #7 O1 #2 2.938 0.692 1.418 -0.726 -5.147 3.795 0.069 C3 #7 O2 #3 3.940 -0.065 0.043 -0.108 -3.855 3.795 0.069 C4 #8 O3 #4 3.070 0.294 0.810 -0.517 -2.486 3.771 0.068 C4 #8 C2 #6 3.895 -0.067 0.084 -0.151 0.531 3.961 0.068 C4 #8 C3 #7 3.529 -0.012 0.265 -0.277 0.695 3.938 0.068 C5 #9 S1 #1 4.177 -0.131 0.105 -0.236 -2.210 4.100 0.133 C5 #9 O2 #3 4.341 -0.051 0.019 -0.070 1.573 3.955 0.064 C5 #9 C3 #7 3.148 0.687 1.395 -0.708 -0.237 4.075 0.067 C6 #10 O3 #4 3.036 0.664 1.339 -0.675 3.584 3.936 0.063 C6 #10 C1 #5 3.607 0.016 0.322 -0.306 -0.776 4.095 0.067 C6 #10 C3 #7 3.973 -0.065 0.092 -0.157 -1.176 4.075 0.067 C7 #11 O3 #4 4.398 -0.046 0.015 -0.060 3.315 3.936 0.063 C7 #11 C2 #6 3.831 -0.052 0.155 -0.207 -0.770 4.095 0.067 C8 #12 C2 #6 4.332 -0.060 0.032 -0.093 -0.909 4.095 0.067 C8 #12 C5 #9 2.825 3.568 5.299 -1.731 0.416 4.193 0.068 C9 #13 C1 #5 4.654 -0.045 0.013 -0.058 -0.805 4.095 0.067 C9 #13 C2 #6 3.824 -0.051 0.158 -0.209 -0.771 4.095 0.067 C9 #13 C3 #7 4.660 -0.044 0.012 -0.055 -1.005 4.075 0.067 C9 #13 C6 #10 2.781 4.149 6.058 -1.909 1.979 4.193 0.068 C10 #14 S1 #1 4.759 -0.081 0.019 -0.100 -12.138 4.100 0.133 C10 #14 O3 #4 3.741 -0.056 0.119 -0.175 2.917 3.936 0.063 C10 #14 C1 #5 3.364 0.242 0.723 -0.481 -0.832 4.095 0.067 C10 #14 C3 #7 3.604 0.009 0.305 -0.296 -1.295 4.075 0.067 C10 #14 C7 #11 2.781 4.147 6.056 -1.909 1.979 4.193 0.068 H1 #15 S1 #1 2.892 0.367 0.851 -0.485 9.919 3.643 0.054 H1 #15 O2 #3 2.446 0.802 1.347 -0.545 -8.647 3.368 0.034 H1 #15 C3 #7 3.582 -0.028 0.030 -0.058 0.651 3.599 0.028 H1 #15 C6 #10 3.197 0.049 0.198 -0.149 -1.151 3.793 0.025 H1 #15 C10 #14 3.006 0.172 0.394 -0.222 -1.223 3.793 0.025 H2 #16 S1 #1 3.091 0.090 0.406 -0.316 0.000 3.643 0.054 H2 #16 O1 #2 2.801 0.095 0.324 -0.229 0.000 3.368 0.034 H2 #16 O3 #4 3.359 -0.035 0.031 -0.066 0.000 3.325 0.035 H2 #16 C2 #6 3.169 0.015 0.149 -0.134 0.000 3.633 0.027 H2 #16 C5 #9 3.471 -0.013 0.075 -0.088 0.000 3.793 0.025 H2 #16 C10 #14 3.492 -0.015 0.069 -0.084 0.000 3.793 0.025 H3 #17 S1 #1 2.911 0.329 0.794 -0.465 0.000 3.643 0.054 H3 #17 O1 #2 2.932 0.021 0.191 -0.170 0.000 3.368 0.034 H3 #17 O3 #4 2.925 0.010 0.173 -0.163 0.000 3.325 0.035 H3 #17 C2 #6 3.515 -0.026 0.042 -0.068 0.000 3.633 0.027 H3 #17 C4 #8 3.159 0.010 0.141 -0.131 0.000 3.599 0.028 H4 #18 S1 #1 3.738 -0.053 0.039 -0.092 0.000 3.643 0.054 H4 #18 O3 #4 2.616 0.276 0.610 -0.334 0.000 3.325 0.035 H4 #18 C2 #6 2.851 0.224 0.488 -0.264 0.000 3.633 0.027 H4 #18 C5 #9 2.867 0.345 0.646 -0.301 0.000 3.793 0.025 H4 #18 C6 #10 3.368 0.001 0.108 -0.107 0.000 3.793 0.025 H4 #18 C10 #14 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H5 #19 O1 #2 3.526 -0.032 0.019 -0.051 0.000 3.368 0.034 H5 #19 O2 #3 2.805 0.092 0.318 -0.226 0.000 3.368 0.034 H5 #19 O3 #4 2.741 0.118 0.365 -0.247 0.000 3.325 0.035 H5 #19 C1 #5 3.020 0.077 0.259 -0.182 0.000 3.633 0.027 H5 #19 C2 #6 3.754 -0.026 0.018 -0.044 0.000 3.633 0.027 H6 #20 O1 #2 2.820 0.081 0.300 -0.219 0.000 3.368 0.034 H6 #20 O2 #3 3.525 -0.032 0.019 -0.051 0.000 3.368 0.034 H6 #20 O3 #4 3.292 -0.035 0.040 -0.075 0.000 3.325 0.035 H6 #20 C1 #5 2.979 0.103 0.302 -0.199 0.000 3.633 0.027 H6 #20 C3 #7 3.213 -0.002 0.115 -0.118 0.000 3.599 0.028 H6 #20 H3 #17 2.540 0.028 0.147 -0.119 0.000 2.970 0.022 H7 #21 O1 #2 2.876 0.046 0.238 -0.192 0.000 3.368 0.034 H7 #21 O2 #3 2.898 0.035 0.219 -0.183 0.000 3.368 0.034 H7 #21 C1 #5 3.781 -0.026 0.016 -0.042 0.000 3.633 0.027 H8 #22 O3 #4 2.773 0.091 0.321 -0.230 -5.223 3.325 0.035 H8 #22 C1 #5 3.738 -0.027 0.019 -0.046 0.999 3.633 0.027 H8 #22 C2 #6 2.754 0.371 0.702 -0.330 1.066 3.633 0.027 H8 #22 C8 #12 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H8 #22 C9 #13 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H8 #22 C10 #14 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H9 #23 C5 #9 3.423 -0.008 0.088 -0.096 -0.344 3.793 0.025 H9 #23 C9 #13 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H9 #23 C10 #14 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025 H9 #23 H8 #22 2.469 0.060 0.204 -0.144 2.225 2.970 0.022 H10 #24 C5 #9 3.911 -0.024 0.017 -0.040 -0.402 3.793 0.025 H10 #24 C6 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H10 #24 C10 #14 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025 H10 #24 H9 #23 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H11 #25 C5 #9 3.424 -0.008 0.088 -0.096 -0.344 3.793 0.025 H11 #25 C6 #10 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025 H11 #25 C7 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H11 #25 H10 #24 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H12 #26 C1 #5 3.311 -0.013 0.088 -0.101 1.127 3.633 0.027 H12 #26 C2 #6 2.740 0.397 0.738 -0.341 1.071 3.633 0.027 H12 #26 C3 #7 3.582 -0.028 0.030 -0.058 1.303 3.599 0.028 H12 #26 C6 #10 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H12 #26 C7 #11 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H12 #26 C8 #12 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H12 #26 H1 #15 3.031 -0.021 0.017 -0.038 1.617 2.970 0.022 H12 #26 H11 #25 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-P-CHLOROPHENYL-3,3-DIMETHYL-1-METHOXYCYCLOPROPENE (AT 120 981051416 New Structure Name/Conformational Index: JAHTOB RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 CR3R C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB O1 #13 OC=C CL1 #14 CL H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 22 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 O1 #13 6 CL1 #14 12 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 O1 #13 0.000 CL1 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.037 C2 #2 -0.068 C3 #3 -0.110 C4 #4 0.095 C5 #5 0.095 C6 #6 0.280 C7 #7 0.028 C8 #8 -0.150 C9 #9 -0.150 C10 #10 0.177 C11 #11 -0.150 C12 #12 -0.150 O1 #13 -0.357 CL1 #14 -0.177 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.150 H11 #25 0.150 H12 #26 0.150 H13 #27 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 61.73879 Bond Stretching 4.49488 Angle Bending 49.63971 Out-of-Plane Bending 0.00000 Stretch-Bend -5.58818 Bond Torsion Rotatable Bonds -1.20407 Ring Bonds 0.00000 Total Torsion -1.20407 Nonbonded vdW Repulsion 44.92526 vdW Attraction -24.50392 Net vdW 20.42134 Electrostatic -6.02490 RMS gradient = 3.50E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.305 1.333 -0.028 0.578 9.505 C1 #1 C3 #3 2 22 0 1.428 1.448 -0.020 0.143 4.926 C1 #1 O1 #13 2 6 0 1.312 1.373 -0.061 1.698 5.520 C2 #2 C3 #3 2 22 0 1.480 1.448 0.032 0.334 4.926 C2 #2 C7 #7 2 37 1 1.423 1.449 -0.026 0.264 5.007 C3 #3 C4 #4 22 1 0 1.501 1.482 0.019 0.108 4.286 C3 #3 C5 #5 22 1 0 1.501 1.482 0.019 0.109 4.286 C4 #4 H1 #15 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #4 H2 #16 1 5 0 1.097 1.093 0.004 0.004 4.766 C4 #4 H3 #17 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #5 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #5 H5 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #5 H6 #20 1 5 0 1.097 1.093 0.004 0.004 4.766 C6 #6 O1 #13 1 6 0 1.421 1.418 0.003 0.003 5.047 C6 #6 H7 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #6 H8 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #6 H9 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #7 C8 #8 37 37 0 1.401 1.374 0.027 0.269 5.573 C7 #7 C12 #12 37 37 0 1.399 1.374 0.025 0.235 5.573 C8 #8 C9 #9 37 37 0 1.398 1.374 0.024 0.222 5.573 C8 #8 H10 #24 37 5 0 1.088 1.084 0.004 0.006 5.306 C9 #9 C10 #10 37 37 0 1.392 1.374 0.018 0.130 5.573 C9 #9 H11 #25 37 5 0 1.087 1.084 0.003 0.002 5.306 C10 #10 C11 #11 37 37 0 1.393 1.374 0.019 0.135 5.573 C10 #10 CL1 #14 37 12 0 1.720 1.721 -0.001 0.000 3.378 C11 #11 C12 #12 37 37 0 1.399 1.374 0.025 0.231 5.573 C11 #11 H12 #26 37 5 0 1.087 1.084 0.003 0.003 5.306 C12 #12 H13 #27 37 5 0 1.086 1.084 0.002 0.002 5.306 TOTAL BOND STRAIN ENERGY = 4.4949 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 2 2 22 3 65.377 66.165 -0.788 0.002 0.149 C2 C1 #1 O1 2 2 6 0 151.495 121.267 30.228 17.653 1.117 C3 C1 #1 O1 22 2 6 0 143.128 120.560 22.568 10.159 1.080 C1 C2 #2 C3 2 2 22 3 61.341 66.165 -4.824 0.079 0.149 C1 C2 #2 C7 2 2 37 1 155.641 117.508 38.133 13.988 0.598 C3 C2 #2 C7 22 2 37 1 143.019 124.693 18.326 5.175 0.806 C1 C3 #3 C2 2 22 2 3 53.282 48.820 4.462 0.111 0.263 C1 C3 #3 C4 2 22 1 0 118.540 118.360 0.180 0.001 0.884 C1 C3 #3 C5 2 22 1 0 118.540 118.360 0.180 0.001 0.884 C2 C3 #3 C4 2 22 1 0 118.223 118.360 -0.137 0.000 0.884 C2 C3 #3 C5 2 22 1 0 118.221 118.360 -0.139 0.000 0.884 C4 C3 #3 C5 1 22 1 0 115.744 116.483 -0.739 0.011 0.903 C3 C4 #4 H1 22 1 5 0 110.312 110.380 -0.068 0.000 0.618 C3 C4 #4 H2 22 1 5 0 112.799 110.380 2.419 0.078 0.618 C3 C4 #4 H3 22 1 5 0 110.311 110.380 -0.069 0.000 0.618 H1 C4 #4 H2 5 1 5 0 107.620 108.836 -1.216 0.017 0.516 H1 C4 #4 H3 5 1 5 0 107.972 108.836 -0.864 0.008 0.516 H2 C4 #4 H3 5 1 5 0 107.654 108.836 -1.182 0.016 0.516 C3 C5 #5 H4 22 1 5 0 110.307 110.380 -0.073 0.000 0.618 C3 C5 #5 H5 22 1 5 0 110.315 110.380 -0.065 0.000 0.618 C3 C5 #5 H6 22 1 5 0 112.796 110.380 2.416 0.078 0.618 H4 C5 #5 H5 5 1 5 0 107.983 108.836 -0.853 0.008 0.516 H4 C5 #5 H6 5 1 5 0 107.649 108.836 -1.187 0.016 0.516 H5 C5 #5 H6 5 1 5 0 107.619 108.836 -1.217 0.017 0.516 O1 C6 #6 H7 6 1 5 0 111.012 108.577 2.435 0.100 0.781 O1 C6 #6 H8 6 1 5 0 108.082 108.577 -0.495 0.004 0.781 O1 C6 #6 H9 6 1 5 0 111.011 108.577 2.434 0.100 0.781 H7 C6 #6 H8 5 1 5 0 108.021 108.836 -0.815 0.008 0.516 H7 C6 #6 H9 5 1 5 0 110.563 108.836 1.727 0.033 0.516 H8 C6 #6 H9 5 1 5 0 108.022 108.836 -0.814 0.008 0.516 C2 C7 #7 C8 2 37 37 1 119.912 119.695 0.217 0.001 0.712 C2 C7 #7 C12 2 37 37 1 121.113 119.695 1.418 0.031 0.712 C8 C7 #7 C12 37 37 37 0 118.975 119.977 -1.002 0.015 0.669 C7 C8 #8 C9 37 37 37 0 120.624 119.977 0.647 0.006 0.669 C7 C8 #8 H10 37 37 5 0 120.408 120.571 -0.163 0.000 0.563 C9 C8 #8 H10 37 37 5 0 118.969 120.571 -1.602 0.032 0.563 C8 C9 #9 C10 37 37 37 0 119.735 119.977 -0.242 0.001 0.669 C8 C9 #9 H11 37 37 5 0 119.746 120.571 -0.825 0.008 0.563 C10 C9 #9 H11 37 37 5 0 120.519 120.571 -0.052 0.000 0.563 C9 C10 #10 C11 37 37 37 0 120.296 119.977 0.319 0.001 0.669 C9 C10 #10 CL1 37 37 12 0 119.857 118.495 1.362 0.038 0.950 C11 C10 #10 CL1 37 37 12 0 119.847 118.495 1.352 0.038 0.950 C10 C11 #11 C12 37 37 37 0 119.815 119.977 -0.162 0.000 0.669 C10 C11 #11 H12 37 37 5 0 120.451 120.571 -0.120 0.000 0.563 C12 C11 #11 H12 37 37 5 0 119.734 120.571 -0.837 0.009 0.563 C7 C12 #12 C11 37 37 37 0 120.555 119.977 0.578 0.005 0.669 C7 C12 #12 H13 37 37 5 0 120.628 120.571 0.057 0.000 0.563 C11 C12 #12 H13 37 37 5 0 118.817 120.571 -1.754 0.038 0.563 C1 O1 #13 C6 2 6 1 0 113.002 103.614 9.388 1.746 0.967 TOTAL ANGLE STRAIN ENERGY = 49.6397 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 2 2 22 5 65.377 -0.788 -0.028 0.017 0.300 C3 C1 #1 C2 22 2 2 5 65.377 -0.788 -0.020 0.012 0.300 C2 C1 #1 O1 2 2 6 0 151.495 30.228 -0.028 -0.253 0.118 O1 C1 #1 C2 6 2 2 0 151.495 30.228 -0.061 -2.688 0.576 C3 C1 #1 O1 22 2 6 0 143.128 22.568 -0.020 -0.335 0.300 O1 C1 #1 C3 6 2 22 0 143.128 22.568 -0.061 -1.045 0.300 C1 C2 #2 C3 2 2 22 5 61.341 -4.824 -0.028 0.103 0.300 C3 C2 #2 C1 22 2 2 5 61.341 -4.824 0.032 -0.115 0.300 C1 C2 #2 C7 2 2 37 2 155.641 38.133 -0.028 -0.387 0.143 C7 C2 #2 C1 37 2 2 2 155.641 38.133 -0.026 -0.435 0.172 C3 C2 #2 C7 22 2 37 2 143.019 18.326 0.032 0.438 0.300 C7 C2 #2 C3 37 2 22 2 143.019 18.326 -0.026 -0.364 0.300 C1 C3 #3 C2 2 22 2 5 53.282 4.462 -0.020 -0.066 0.300 C2 C3 #3 C1 2 22 2 5 53.282 4.462 0.032 0.107 0.300 C1 C3 #3 C4 2 22 1 0 118.540 0.180 -0.020 -0.003 0.300 C4 C3 #3 C1 1 22 2 0 118.540 0.180 0.019 0.003 0.300 C1 C3 #3 C5 2 22 1 0 118.540 0.180 -0.020 -0.003 0.300 C5 C3 #3 C1 1 22 2 0 118.540 0.180 0.019 0.003 0.300 C2 C3 #3 C4 2 22 1 0 118.223 -0.137 0.032 -0.003 0.300 C4 C3 #3 C2 1 22 2 0 118.223 -0.137 0.019 -0.002 0.300 C2 C3 #3 C5 2 22 1 0 118.221 -0.139 0.032 -0.003 0.300 C5 C3 #3 C2 1 22 2 0 118.221 -0.139 0.019 -0.002 0.300 C4 C3 #3 C5 1 22 1 0 115.744 -0.739 0.019 -0.011 0.300 C5 C3 #3 C4 1 22 1 0 115.744 -0.739 0.019 -0.011 0.300 C3 C4 #4 H1 22 1 5 0 110.312 -0.068 0.019 -0.001 0.267 H1 C4 #4 C3 5 1 22 0 110.312 -0.068 0.003 0.000 0.055 C3 C4 #4 H2 22 1 5 0 112.799 2.419 0.019 0.031 0.267 H2 C4 #4 C3 5 1 22 0 112.799 2.419 0.004 0.001 0.055 C3 C4 #4 H3 22 1 5 0 110.311 -0.069 0.019 -0.001 0.267 H3 C4 #4 C3 5 1 22 0 110.311 -0.069 0.003 0.000 0.055 H1 C4 #4 H2 5 1 5 0 107.620 -1.216 0.003 -0.001 0.115 H2 C4 #4 H1 5 1 5 0 107.620 -1.216 0.004 -0.001 0.115 H1 C4 #4 H3 5 1 5 0 107.972 -0.864 0.003 -0.001 0.115 H3 C4 #4 H1 5 1 5 0 107.972 -0.864 0.003 -0.001 0.115 H2 C4 #4 H3 5 1 5 0 107.654 -1.182 0.004 -0.001 0.115 H3 C4 #4 H2 5 1 5 0 107.654 -1.182 0.003 -0.001 0.115 C3 C5 #5 H4 22 1 5 0 110.307 -0.073 0.019 -0.001 0.267 H4 C5 #5 C3 5 1 22 0 110.307 -0.073 0.002 0.000 0.055 C3 C5 #5 H5 22 1 5 0 110.315 -0.065 0.019 -0.001 0.267 H5 C5 #5 C3 5 1 22 0 110.315 -0.065 0.002 0.000 0.055 C3 C5 #5 H6 22 1 5 0 112.796 2.416 0.019 0.031 0.267 H6 C5 #5 C3 5 1 22 0 112.796 2.416 0.004 0.001 0.055 H4 C5 #5 H5 5 1 5 0 107.983 -0.853 0.002 -0.001 0.115 H5 C5 #5 H4 5 1 5 0 107.983 -0.853 0.002 -0.001 0.115 H4 C5 #5 H6 5 1 5 0 107.649 -1.187 0.002 -0.001 0.115 H6 C5 #5 H4 5 1 5 0 107.649 -1.187 0.004 -0.001 0.115 H5 C5 #5 H6 5 1 5 0 107.619 -1.217 0.002 -0.001 0.115 H6 C5 #5 H5 5 1 5 0 107.619 -1.217 0.004 -0.001 0.115 O1 C6 #6 H7 6 1 5 0 111.012 2.435 0.003 0.007 0.436 H7 C6 #6 O1 5 1 6 0 111.012 2.435 0.003 0.000 0.013 O1 C6 #6 H8 6 1 5 0 108.082 -0.495 0.003 -0.001 0.436 H8 C6 #6 O1 5 1 6 0 108.082 -0.495 0.001 0.000 0.013 O1 C6 #6 H9 6 1 5 0 111.011 2.434 0.003 0.007 0.436 H9 C6 #6 O1 5 1 6 0 111.011 2.434 0.003 0.000 0.013 H7 C6 #6 H8 5 1 5 0 108.021 -0.815 0.003 -0.001 0.115 H8 C6 #6 H7 5 1 5 0 108.021 -0.815 0.001 0.000 0.115 H7 C6 #6 H9 5 1 5 0 110.563 1.727 0.003 0.001 0.115 H9 C6 #6 H7 5 1 5 0 110.563 1.727 0.003 0.001 0.115 H8 C6 #6 H9 5 1 5 0 108.022 -0.814 0.001 0.000 0.115 H9 C6 #6 H8 5 1 5 0 108.022 -0.814 0.003 -0.001 0.115 C2 C7 #7 C8 2 37 37 1 119.912 0.217 -0.026 -0.005 0.321 C8 C7 #7 C2 37 37 2 1 119.912 0.217 0.027 0.003 0.235 C2 C7 #7 C12 2 37 37 1 121.113 1.418 -0.026 -0.030 0.321 C12 C7 #7 C2 37 37 2 1 121.113 1.418 0.025 0.021 0.235 C8 C7 #7 C12 37 37 37 0 118.975 -1.002 0.027 0.027 -0.411 C12 C7 #7 C8 37 37 37 0 118.975 -1.002 0.025 0.026 -0.411 C7 C8 #8 C9 37 37 37 0 120.624 0.647 0.027 -0.018 -0.411 C9 C8 #8 C7 37 37 37 0 120.624 0.647 0.024 -0.016 -0.411 C7 C8 #8 H10 37 37 5 0 120.408 -0.163 0.027 -0.003 0.250 H10 C8 #8 C7 5 37 37 0 120.408 -0.163 0.004 0.000 0.279 C9 C8 #8 H10 37 37 5 0 118.969 -1.602 0.024 -0.024 0.250 H10 C8 #8 C9 5 37 37 0 118.969 -1.602 0.004 -0.005 0.279 C8 C9 #9 C10 37 37 37 0 119.735 -0.242 0.024 0.006 -0.411 C10 C9 #9 C8 37 37 37 0 119.735 -0.242 0.018 0.005 -0.411 C8 C9 #9 H11 37 37 5 0 119.746 -0.825 0.024 -0.012 0.250 H11 C9 #9 C8 5 37 37 0 119.746 -0.825 0.003 -0.001 0.279 C10 C9 #9 H11 37 37 5 0 120.519 -0.052 0.018 -0.001 0.250 H11 C9 #9 C10 5 37 37 0 120.519 -0.052 0.003 0.000 0.279 C9 C10 #10 C11 37 37 37 0 120.296 0.319 0.018 -0.006 -0.411 C11 C10 #10 C9 37 37 37 0 120.296 0.319 0.019 -0.006 -0.411 C9 C10 #10 CL1 37 37 12 0 119.857 1.362 0.018 0.019 0.300 CL1 C10 #10 C9 12 37 37 0 119.857 1.362 -0.001 -0.002 0.500 C11 C10 #10 CL1 37 37 12 0 119.847 1.352 0.019 0.019 0.300 CL1 C10 #10 C11 12 37 37 0 119.847 1.352 -0.001 -0.002 0.500 C10 C11 #11 C12 37 37 37 0 119.815 -0.162 0.019 0.003 -0.411 C12 C11 #11 C10 37 37 37 0 119.815 -0.162 0.025 0.004 -0.411 C10 C11 #11 H12 37 37 5 0 120.451 -0.120 0.019 -0.001 0.250 H12 C11 #11 C10 5 37 37 0 120.451 -0.120 0.003 0.000 0.279 C12 C11 #11 H12 37 37 5 0 119.734 -0.837 0.025 -0.013 0.250 H12 C11 #11 C12 5 37 37 0 119.734 -0.837 0.003 -0.002 0.279 C7 C12 #12 C11 37 37 37 0 120.555 0.578 0.025 -0.015 -0.411 C11 C12 #12 C7 37 37 37 0 120.555 0.578 0.025 -0.015 -0.411 C7 C12 #12 H13 37 37 5 0 120.628 0.057 0.025 0.001 0.250 H13 C12 #12 C7 5 37 37 0 120.628 0.057 0.002 0.000 0.279 C11 C12 #12 H13 37 37 5 0 118.817 -1.754 0.025 -0.027 0.250 H13 C12 #12 C11 5 37 37 0 118.817 -1.754 0.002 -0.003 0.279 C1 O1 #13 C6 2 6 1 0 113.002 9.388 -0.061 -0.544 0.375 C6 O1 #13 C1 1 6 2 0 113.002 9.388 0.003 0.010 0.157 TOTAL STRETCH-BEND STRAIN ENERGY = -5.5882 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C3 O1 #13 2 2 22 6 0.000 0.000 0.020 C2 C1 O1 C3 #3 2 2 6 22 0.000 0.000 0.020 C3 C1 O1 C2 #2 22 2 6 2 0.000 0.000 0.020 C1 C2 C3 C7 #7 2 2 22 37 0.000 0.000 0.020 C1 C2 C7 C3 #3 2 2 37 22 0.000 0.000 0.020 C3 C2 C7 C1 #1 22 2 37 2 0.000 0.000 0.020 C2 C7 C8 C12 #12 2 37 37 37 0.000 0.000 0.031 C2 C7 C12 C8 #8 2 37 37 37 0.000 0.000 0.031 C8 C7 C12 C2 #2 37 37 37 2 0.000 0.000 0.031 C7 C8 C9 H10 #24 37 37 37 5 0.000 0.000 0.015 C7 C8 H10 C9 #9 37 37 5 37 0.000 0.000 0.015 C9 C8 H10 C7 #7 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H11 #25 37 37 37 5 0.000 0.000 0.015 C8 C9 H11 C10 #10 37 37 5 37 0.000 0.000 0.015 C10 C9 H11 C8 #8 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 CL1 #14 37 37 37 12 0.000 0.000 0.035 C9 C10 CL1 C11 #11 37 37 12 37 0.000 0.000 0.035 C11 C10 CL1 C9 #9 37 37 12 37 0.000 0.000 0.035 C10 C11 C12 H12 #26 37 37 37 5 0.000 0.000 0.015 C10 C11 H12 C12 #12 37 37 5 37 0.000 0.000 0.015 C12 C11 H12 C10 #10 37 37 5 37 0.000 0.000 0.015 C7 C12 C11 H13 #27 37 37 37 5 0.000 0.000 0.015 C7 C12 H13 C11 #11 37 37 5 37 0.000 0.000 0.015 C11 C12 H13 C7 #7 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 2 2 22 1 0 106.030 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 C5 2 2 22 1 0 -106.032 0.000 0.000 0.000 0.000 C1 C2 #2 C7 #7 C8 2 2 37 37 1 -179.999 0.000 0.000 1.542 0.434 C1 C2 #2 C7 #7 C12 2 2 37 37 1 0.001 0.434 0.000 1.542 0.434 C1 C3 #3 C2 #2 C7 2 22 2 37 2 -179.998 0.000 0.000 0.000 0.000 C1 C3 #3 C4 #4 H1 2 22 1 5 0 150.693 0.114 0.000 0.000 0.236 C1 C3 #3 C4 #4 H2 2 22 1 5 0 30.313 0.116 0.000 0.000 0.236 C1 C3 #3 C4 #4 H3 2 22 1 5 0 -90.109 0.119 0.000 0.000 0.236 C1 C3 #3 C5 #5 H4 2 22 1 5 0 90.104 0.119 0.000 0.000 0.236 C1 C3 #3 C5 #5 H5 2 22 1 5 0 -150.685 0.114 0.000 0.000 0.236 C1 C3 #3 C5 #5 H6 2 22 1 5 0 -30.307 0.116 0.000 0.000 0.236 C1 O1 #13 C6 #6 H7 2 6 1 5 0 61.701 0.001 0.000 0.000 0.306 C1 O1 #13 C6 #6 H8 2 6 1 5 0 179.998 0.000 0.000 0.000 0.306 C1 O1 #13 C6 #6 H9 2 6 1 5 0 -61.705 0.001 0.000 0.000 0.306 C2 C1 #1 C3 #3 C4 2 2 22 1 0 -105.422 0.000 0.000 0.000 0.000 C2 C1 #1 C3 #3 C5 2 2 22 1 0 105.419 0.000 0.000 0.000 0.000 C2 C1 #1 O1 #13 C6 2 2 6 1 0 0.005 -3.008 -1.953 3.953 -1.055 C2 C3 #3 C1 #1 O1 2 22 2 6 0 -179.998 0.000 0.000 0.000 0.000 C2 C3 #3 C4 #4 H1 2 22 1 5 0 89.412 0.114 0.000 0.000 0.236 C2 C3 #3 C4 #4 H2 2 22 1 5 0 -30.968 0.112 0.000 0.000 0.236 C2 C3 #3 C4 #4 H3 2 22 1 5 0 -151.390 0.109 0.000 0.000 0.236 C2 C3 #3 C5 #5 H4 2 22 1 5 0 151.385 0.109 0.000 0.000 0.236 C2 C3 #3 C5 #5 H5 2 22 1 5 0 -89.404 0.114 0.000 0.000 0.236 C2 C3 #3 C5 #5 H6 2 22 1 5 0 30.974 0.112 0.000 0.000 0.236 C2 C7 #7 C8 #8 C9 2 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 C2 C7 #7 C8 #8 H10 2 37 37 5 0 0.002 0.000 0.000 7.000 0.000 C2 C7 #7 C12 #12 C11 2 37 37 37 0 179.997 0.000 0.000 7.000 0.000 C2 C7 #7 C12 #12 H13 2 37 37 5 0 0.005 0.000 0.000 7.000 0.000 C3 C1 #1 C2 #2 C7 22 2 2 37 0 179.997 0.000 0.000 12.000 0.000 C3 C1 #1 O1 #13 C6 22 2 6 1 0 -179.999 0.000 0.000 3.100 0.000 C3 C2 #2 C1 #1 O1 22 2 2 6 0 179.998 0.000 0.000 12.000 0.000 C3 C2 #2 C7 #7 C8 22 2 37 37 1 -0.004 0.000 0.000 2.000 0.000 C3 C2 #2 C7 #7 C12 22 2 37 37 1 179.996 0.000 0.000 2.000 0.000 C4 C3 #3 C1 #1 O1 1 22 2 6 0 74.580 0.000 0.000 0.000 0.000 C4 C3 #3 C2 #2 C7 1 22 2 37 2 -73.968 0.000 0.000 0.000 0.000 C4 C3 #3 C5 #5 H4 1 22 1 5 0 -59.898 0.000 0.000 0.000 0.236 C4 C3 #3 C5 #5 H5 1 22 1 5 0 59.314 0.000 0.000 0.000 0.236 C4 C3 #3 C5 #5 H6 1 22 1 5 0 179.692 0.000 0.000 0.000 0.236 C5 C3 #3 C1 #1 O1 1 22 2 6 0 -74.580 0.000 0.000 0.000 0.000 C5 C3 #3 C2 #2 C7 1 22 2 37 2 73.971 0.000 0.000 0.000 0.000 C5 C3 #3 C4 #4 H1 1 22 1 5 0 -59.305 0.000 0.000 0.000 0.236 C5 C3 #3 C4 #4 H2 1 22 1 5 0 -179.685 0.000 0.000 0.000 0.236 C5 C3 #3 C4 #4 H3 1 22 1 5 0 59.893 0.000 0.000 0.000 0.236 C7 C2 #2 C1 #1 O1 37 2 2 6 0 -0.005 0.000 0.000 12.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 H11 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C7 C12 #12 C11 #11 C10 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C7 C12 #12 C11 #11 H12 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C8 C7 #7 C12 #12 C11 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C8 C7 #7 C12 #12 H13 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 C11 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 CL1 37 37 37 12 0 -179.996 0.000 0.000 7.000 0.000 C9 C8 #8 C7 #7 C12 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 C12 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 H12 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 H10 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 H13 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C11 C10 #10 C9 #9 H11 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C12 C7 #7 C8 #8 H10 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C12 C11 #11 C10 #10 CL1 37 37 37 12 0 179.996 0.000 0.000 7.000 0.000 CL1 C10 #10 C9 #9 H11 12 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 CL1 C10 #10 C11 #11 H12 12 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H10 C8 #8 C9 #9 H11 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 H12 C11 #11 C12 #12 H13 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -1.2041 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.192 20.421 44.925 -24.504 -6.025 -1.204 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C6 #6 C2 #2 3.090 0.894 1.692 -0.798 -1.519 4.075 0.067 C6 #6 C3 #3 3.707 -0.053 0.156 -0.209 -2.042 3.961 0.068 C7 #7 C4 #4 3.594 0.014 0.315 -0.301 0.184 4.075 0.067 C7 #7 C5 #5 3.594 0.014 0.315 -0.301 0.184 4.075 0.067 C7 #7 C6 #6 3.898 -0.061 0.117 -0.178 0.669 4.075 0.067 C8 #8 C1 #1 3.745 -0.007 0.277 -0.283 -0.361 4.193 0.068 C8 #8 C3 #3 3.319 0.315 0.839 -0.524 1.220 4.095 0.067 C8 #8 C4 #4 3.886 -0.060 0.122 -0.182 -1.202 4.075 0.067 C8 #8 C5 #5 3.886 -0.060 0.122 -0.182 -1.202 4.075 0.067 C9 #9 C2 #2 3.728 0.000 0.292 -0.292 0.676 4.193 0.068 C9 #9 C3 #3 4.713 -0.042 0.011 -0.053 1.150 4.095 0.067 C10 #10 C2 #2 4.225 -0.068 0.062 -0.129 -0.940 4.193 0.068 C10 #10 C7 #7 2.802 3.860 5.682 -1.821 0.439 4.193 0.068 C11 #11 C1 #1 4.776 -0.045 0.012 -0.058 -0.379 4.193 0.068 C11 #11 C2 #2 3.736 -0.003 0.284 -0.287 0.675 4.193 0.068 C11 #11 C8 #8 2.788 4.049 5.929 -1.879 1.974 4.193 0.068 C12 #12 C1 #1 3.399 0.319 0.849 -0.531 -0.398 4.193 0.068 C12 #12 C3 #3 3.928 -0.062 0.113 -0.176 1.033 4.095 0.067 C12 #12 C6 #6 3.782 -0.047 0.170 -0.216 -3.640 4.075 0.067 C12 #12 C9 #9 2.790 4.020 5.890 -1.870 1.973 4.193 0.068 O1 #13 C4 #4 3.466 -0.040 0.196 -0.235 -2.400 3.771 0.068 O1 #13 C5 #5 3.466 -0.040 0.196 -0.235 -2.400 3.771 0.068 O1 #13 C7 #7 3.753 -0.057 0.114 -0.171 -0.663 3.936 0.063 O1 #13 C12 #12 4.144 -0.057 0.032 -0.089 4.237 3.936 0.063 CL1 #14 C7 #7 4.522 -0.110 0.044 -0.153 -0.365 4.142 0.136 CL1 #14 C8 #8 3.997 -0.130 0.215 -0.344 1.634 4.142 0.136 CL1 #14 C12 #12 3.998 -0.130 0.214 -0.344 1.633 4.142 0.136 H1 #15 C1 #1 3.384 -0.002 0.102 -0.103 0.000 3.793 0.025 H1 #15 C2 #2 3.064 0.123 0.319 -0.196 0.000 3.793 0.025 H1 #15 C5 #5 2.808 0.250 0.531 -0.281 0.000 3.599 0.028 H1 #15 C7 #7 3.782 -0.025 0.026 -0.050 0.000 3.793 0.025 H1 #15 C8 #8 3.663 -0.023 0.038 -0.062 0.000 3.793 0.025 H2 #16 C1 #1 2.685 0.768 1.226 -0.458 0.000 3.793 0.025 H2 #16 C2 #2 2.712 0.686 1.115 -0.429 0.000 3.793 0.025 H2 #16 C5 #5 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H2 #16 C7 #7 3.597 -0.021 0.048 -0.070 0.000 3.793 0.025 H2 #16 C8 #8 4.012 -0.022 0.012 -0.034 0.000 3.793 0.025 H2 #16 O1 #13 3.484 -0.033 0.019 -0.052 0.000 3.325 0.035 H3 #17 C1 #1 3.034 0.146 0.355 -0.209 0.000 3.793 0.025 H3 #17 C2 #2 3.431 -0.008 0.086 -0.095 0.000 3.793 0.025 H3 #17 C5 #5 2.812 0.245 0.523 -0.278 0.000 3.599 0.028 H4 #18 C1 #1 3.034 0.146 0.355 -0.209 0.000 3.793 0.025 H4 #18 C2 #2 3.431 -0.008 0.086 -0.095 0.000 3.793 0.025 H4 #18 C4 #4 2.812 0.245 0.523 -0.278 0.000 3.599 0.028 H4 #18 H3 #17 2.638 0.001 0.094 -0.093 0.000 2.970 0.022 H5 #19 C1 #1 3.384 -0.002 0.102 -0.103 0.000 3.793 0.025 H5 #19 C2 #2 3.064 0.123 0.319 -0.196 0.000 3.793 0.025 H5 #19 C4 #4 2.808 0.250 0.531 -0.281 0.000 3.599 0.028 H5 #19 C7 #7 3.782 -0.025 0.026 -0.050 0.000 3.793 0.025 H5 #19 C8 #8 3.663 -0.023 0.038 -0.062 0.000 3.793 0.025 H5 #19 H1 #15 2.629 0.002 0.098 -0.096 0.000 2.970 0.022 H6 #20 C1 #1 2.685 0.768 1.226 -0.458 0.000 3.793 0.025 H6 #20 C2 #2 2.712 0.686 1.115 -0.429 0.000 3.793 0.025 H6 #20 C4 #4 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H6 #20 C7 #7 3.597 -0.021 0.048 -0.069 0.000 3.793 0.025 H6 #20 C8 #8 4.012 -0.022 0.012 -0.034 0.000 3.793 0.025 H6 #20 O1 #13 3.484 -0.033 0.019 -0.052 0.000 3.325 0.035 H7 #21 C1 #1 2.597 1.098 1.665 -0.566 0.000 3.793 0.025 H7 #21 C2 #2 3.121 0.086 0.260 -0.175 0.000 3.793 0.025 H7 #21 C7 #7 3.692 -0.024 0.035 -0.059 0.000 3.793 0.025 H7 #21 C12 #12 3.408 -0.005 0.093 -0.099 0.000 3.793 0.025 H8 #22 C1 #1 3.196 0.049 0.199 -0.150 0.000 3.793 0.025 H9 #23 C1 #1 2.597 1.098 1.664 -0.566 0.000 3.793 0.025 H9 #23 C2 #2 3.121 0.086 0.260 -0.174 0.000 3.793 0.025 H9 #23 C7 #7 3.692 -0.024 0.035 -0.059 0.000 3.793 0.025 H9 #23 C12 #12 3.408 -0.005 0.093 -0.099 0.000 3.793 0.025 H10 #24 C1 #1 3.867 -0.024 0.019 -0.043 0.467 3.793 0.025 H10 #24 C2 #2 2.677 0.794 1.261 -0.467 -0.937 3.793 0.025 H10 #24 C3 #3 3.042 0.065 0.239 -0.174 -1.772 3.633 0.027 H10 #24 C4 #4 3.406 -0.024 0.056 -0.080 1.369 3.599 0.028 H10 #24 C5 #5 3.406 -0.024 0.056 -0.080 1.369 3.599 0.028 H10 #24 C10 #10 3.393 -0.003 0.098 -0.102 1.921 3.793 0.025 H10 #24 C11 #11 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H10 #24 C12 #12 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H10 #24 H1 #15 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022 H10 #24 H5 #19 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022 H11 #25 C7 #7 3.412 -0.006 0.092 -0.098 0.306 3.793 0.025 H11 #25 C11 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H11 #25 C12 #12 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H11 #25 CL1 #14 2.855 0.581 1.158 -0.577 -2.276 3.713 0.053 H11 #25 H10 #24 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H12 #26 C7 #7 3.410 -0.006 0.093 -0.098 0.307 3.793 0.025 H12 #26 C8 #8 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H12 #26 C9 #9 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #26 CL1 #14 2.854 0.584 1.162 -0.578 -2.277 3.713 0.053 H13 #27 C1 #1 3.250 0.029 0.164 -0.134 0.554 3.793 0.025 H13 #27 C2 #2 2.702 0.715 1.155 -0.439 -0.928 3.793 0.025 H13 #27 C6 #6 2.978 0.087 0.279 -0.192 4.605 3.599 0.028 H13 #27 C8 #8 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H13 #27 C9 #9 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H13 #27 C10 #10 3.392 -0.003 0.099 -0.102 1.921 3.793 0.025 H13 #27 O1 #13 3.656 -0.028 0.010 -0.038 -4.794 3.325 0.035 H13 #27 H7 #21 2.574 0.016 0.126 -0.110 0.000 2.970 0.022 H13 #27 H9 #23 2.574 0.016 0.126 -0.110 0.000 2.970 0.022 H13 #27 H12 #26 2.461 0.065 0.211 -0.146 2.231 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5,9,9-TRICHLORO-1-AZABICYCLO(3.3.1)NONANE 981051416 New Structure Name/Conformational Index: JAHYEW RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 2 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL N1 #4 NR C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H12 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 N1 #4 8 C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H12 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 CL2 #2 -0.290 CL3 #3 -0.290 N1 #4 -0.810 C1 #5 0.270 C2 #6 0.000 C3 #7 0.000 C4 #8 0.290 C5 #9 0.000 C6 #10 0.000 C7 #11 0.270 C8 #12 0.850 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 36.60586 Bond Stretching 4.06155 Angle Bending 9.61370 Out-of-Plane Bending 0.00000 Stretch-Bend 1.17381 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -9.47703 Total Torsion -9.47703 Nonbonded vdW Repulsion 63.56928 vdW Attraction -38.28884 Net vdW 25.28043 Electrostatic 5.95339 RMS gradient = 2.35E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C4 #8 12 1 0 1.813 1.773 0.040 0.323 2.974 CL2 #2 C8 #12 12 1 0 1.811 1.773 0.038 0.281 2.974 CL3 #3 C8 #12 12 1 0 1.811 1.773 0.038 0.280 2.974 N1 #4 C1 #5 8 1 0 1.476 1.451 0.025 0.224 5.084 N1 #4 C7 #11 8 1 0 1.476 1.451 0.025 0.224 5.084 N1 #4 C8 #12 8 1 0 1.483 1.451 0.032 0.352 5.084 C1 #5 C2 #6 1 1 0 1.533 1.508 0.025 0.184 4.258 C1 #5 H1 #13 1 5 0 1.097 1.093 0.004 0.005 4.766 C1 #5 H2 #14 1 5 0 1.098 1.093 0.005 0.008 4.766 C2 #6 C3 #7 1 1 0 1.531 1.508 0.023 0.148 4.258 C2 #6 H3 #15 1 5 0 1.097 1.093 0.004 0.007 4.766 C2 #6 H4 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #7 C4 #8 1 1 0 1.550 1.508 0.042 0.487 4.258 C3 #7 H5 #17 1 5 0 1.098 1.093 0.005 0.009 4.766 C3 #7 H6 #18 1 5 0 1.098 1.093 0.005 0.008 4.766 C4 #8 C5 #9 1 1 0 1.550 1.508 0.042 0.487 4.258 C4 #8 C8 #12 1 1 0 1.557 1.508 0.049 0.667 4.258 C5 #9 C6 #10 1 1 0 1.530 1.508 0.022 0.147 4.258 C5 #9 H7 #19 1 5 0 1.098 1.093 0.005 0.009 4.766 C5 #9 H8 #20 1 5 0 1.098 1.093 0.005 0.008 4.766 C6 #10 C7 #11 1 1 0 1.533 1.508 0.025 0.185 4.258 C6 #10 H9 #21 1 5 0 1.097 1.093 0.004 0.007 4.766 C6 #10 H10 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #11 H11 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #11 H12 #24 1 5 0 1.098 1.093 0.005 0.008 4.766 TOTAL BOND STRAIN ENERGY = 4.0616 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #4 C7 1 8 1 0 111.037 107.018 4.019 0.375 1.090 C1 N1 #4 C8 1 8 1 0 111.447 107.018 4.429 0.454 1.090 C7 N1 #4 C8 1 8 1 0 111.444 107.018 4.426 0.454 1.090 N1 C1 #5 C2 8 1 1 0 116.196 108.290 7.906 1.006 0.777 N1 C1 #5 H1 8 1 5 0 109.147 110.297 -1.150 0.019 0.653 N1 C1 #5 H2 8 1 5 0 109.776 110.297 -0.521 0.004 0.653 C2 C1 #5 H1 1 1 5 0 108.492 110.549 -2.057 0.060 0.636 C2 C1 #5 H2 1 1 5 0 108.976 110.549 -1.573 0.035 0.636 H1 C1 #5 H2 5 1 5 0 103.488 108.836 -5.348 0.336 0.516 C1 C2 #6 C3 1 1 1 0 114.260 109.608 4.652 0.391 0.851 C1 C2 #6 H3 1 1 5 0 108.966 110.549 -1.583 0.035 0.636 C1 C2 #6 H4 1 1 5 0 110.008 110.549 -0.541 0.004 0.636 C3 C2 #6 H3 1 1 5 0 108.862 110.549 -1.687 0.040 0.636 C3 C2 #6 H4 1 1 5 0 109.662 110.549 -0.887 0.011 0.636 H3 C2 #6 H4 5 1 5 0 104.631 108.836 -4.205 0.206 0.516 C2 C3 #7 C4 1 1 1 0 114.154 109.608 4.546 0.373 0.851 C2 C3 #7 H5 1 1 5 0 107.579 110.549 -2.970 0.126 0.636 C2 C3 #7 H6 1 1 5 0 108.958 110.549 -1.591 0.036 0.636 C4 C3 #7 H5 1 1 5 0 109.745 110.549 -0.804 0.009 0.636 C4 C3 #7 H6 1 1 5 0 110.544 110.549 -0.005 0.000 0.636 H5 C3 #7 H6 5 1 5 0 105.461 108.836 -3.375 0.132 0.516 CL1 C4 #8 C3 12 1 1 0 106.899 108.679 -1.780 0.074 1.056 CL1 C4 #8 C5 12 1 1 0 106.898 108.679 -1.781 0.074 1.056 CL1 C4 #8 C8 12 1 1 0 112.676 108.679 3.997 0.359 1.056 C3 C4 #8 C5 1 1 1 0 111.341 109.608 1.733 0.055 0.851 C3 C4 #8 C8 1 1 1 0 109.505 109.608 -0.103 0.000 0.851 C5 C4 #8 C8 1 1 1 0 109.501 109.608 -0.107 0.000 0.851 C4 C5 #9 C6 1 1 1 0 114.154 109.608 4.546 0.373 0.851 C4 C5 #9 H7 1 1 5 0 109.747 110.549 -0.802 0.009 0.636 C4 C5 #9 H8 1 1 5 0 110.543 110.549 -0.006 0.000 0.636 C6 C5 #9 H7 1 1 5 0 107.577 110.549 -2.972 0.126 0.636 C6 C5 #9 H8 1 1 5 0 108.958 110.549 -1.591 0.036 0.636 H7 C5 #9 H8 5 1 5 0 105.461 108.836 -3.375 0.132 0.516 C5 C6 #10 C7 1 1 1 0 114.262 109.608 4.654 0.391 0.851 C5 C6 #10 H9 1 1 5 0 108.858 110.549 -1.691 0.040 0.636 C5 C6 #10 H10 1 1 5 0 109.669 110.549 -0.880 0.011 0.636 C7 C6 #10 H9 1 1 5 0 108.963 110.549 -1.586 0.035 0.636 C7 C6 #10 H10 1 1 5 0 110.005 110.549 -0.544 0.004 0.636 H9 C6 #10 H10 5 1 5 0 104.631 108.836 -4.205 0.206 0.516 N1 C7 #11 C6 8 1 1 0 116.192 108.290 7.902 1.005 0.777 N1 C7 #11 H11 8 1 5 0 109.149 110.297 -1.148 0.019 0.653 N1 C7 #11 H12 8 1 5 0 109.778 110.297 -0.519 0.004 0.653 C6 C7 #11 H11 1 1 5 0 108.493 110.549 -2.056 0.060 0.636 C6 C7 #11 H12 1 1 5 0 108.977 110.549 -1.572 0.035 0.636 H11 C7 #11 H12 5 1 5 0 103.488 108.836 -5.348 0.336 0.516 CL2 C8 #12 CL3 12 1 12 0 103.845 110.422 -6.577 1.087 1.096 CL2 C8 #12 N1 12 1 8 0 108.310 107.251 1.059 0.030 1.217 CL2 C8 #12 C4 12 1 1 0 113.287 108.679 4.608 0.476 1.056 CL3 C8 #12 N1 12 1 8 0 108.315 107.251 1.064 0.030 1.217 CL3 C8 #12 C4 12 1 1 0 113.291 108.679 4.612 0.477 1.056 N1 C8 #12 C4 8 1 1 0 109.499 108.290 1.209 0.025 0.777 TOTAL ANGLE STRAIN ENERGY = 9.6137 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #4 C7 1 8 1 0 111.037 4.019 0.025 0.080 0.312 C7 N1 #4 C1 1 8 1 0 111.037 4.019 0.025 0.080 0.312 C1 N1 #4 C8 1 8 1 0 111.447 4.429 0.025 0.088 0.312 C8 N1 #4 C1 1 8 1 0 111.447 4.429 0.032 0.111 0.312 C7 N1 #4 C8 1 8 1 0 111.444 4.426 0.025 0.088 0.312 C8 N1 #4 C7 1 8 1 0 111.444 4.426 0.032 0.111 0.312 N1 C1 #5 C2 8 1 1 0 116.196 7.906 0.025 0.142 0.282 C2 C1 #5 N1 1 1 8 0 116.196 7.906 0.025 0.068 0.136 N1 C1 #5 H1 8 1 5 0 109.147 -1.150 0.025 -0.026 0.358 H1 C1 #5 N1 5 1 8 0 109.147 -1.150 0.004 0.000 0.027 N1 C1 #5 H2 8 1 5 0 109.776 -0.521 0.025 -0.012 0.358 H2 C1 #5 N1 5 1 8 0 109.776 -0.521 0.005 0.000 0.027 C2 C1 #5 H1 1 1 5 0 108.492 -2.057 0.025 -0.029 0.227 H1 C1 #5 C2 5 1 1 0 108.492 -2.057 0.004 -0.001 0.070 C2 C1 #5 H2 1 1 5 0 108.976 -1.573 0.025 -0.023 0.227 H2 C1 #5 C2 5 1 1 0 108.976 -1.573 0.005 -0.001 0.070 H1 C1 #5 H2 5 1 5 0 103.488 -5.348 0.004 -0.006 0.115 H2 C1 #5 H1 5 1 5 0 103.488 -5.348 0.005 -0.008 0.115 C1 C2 #6 C3 1 1 1 0 114.260 4.652 0.025 0.060 0.206 C3 C2 #6 C1 1 1 1 0 114.260 4.652 0.023 0.054 0.206 C1 C2 #6 H3 1 1 5 0 108.966 -1.583 0.025 -0.023 0.227 H3 C2 #6 C1 5 1 1 0 108.966 -1.583 0.004 -0.001 0.070 C1 C2 #6 H4 1 1 5 0 110.008 -0.541 0.025 -0.008 0.227 H4 C2 #6 C1 5 1 1 0 110.008 -0.541 0.000 0.000 0.070 C3 C2 #6 H3 1 1 5 0 108.862 -1.687 0.023 -0.022 0.227 H3 C2 #6 C3 5 1 1 0 108.862 -1.687 0.004 -0.001 0.070 C3 C2 #6 H4 1 1 5 0 109.662 -0.887 0.023 -0.011 0.227 H4 C2 #6 C3 5 1 1 0 109.662 -0.887 0.000 0.000 0.070 H3 C2 #6 H4 5 1 5 0 104.631 -4.205 0.004 -0.005 0.115 H4 C2 #6 H3 5 1 5 0 104.631 -4.205 0.000 -0.001 0.115 C2 C3 #7 C4 1 1 1 0 114.154 4.546 0.023 0.053 0.206 C4 C3 #7 C2 1 1 1 0 114.154 4.546 0.042 0.098 0.206 C2 C3 #7 H5 1 1 5 0 107.579 -2.970 0.023 -0.038 0.227 H5 C3 #7 C2 5 1 1 0 107.579 -2.970 0.005 -0.003 0.070 C2 C3 #7 H6 1 1 5 0 108.958 -1.591 0.023 -0.020 0.227 H6 C3 #7 C2 5 1 1 0 108.958 -1.591 0.005 -0.001 0.070 C4 C3 #7 H5 1 1 5 0 109.745 -0.804 0.042 -0.019 0.227 H5 C3 #7 C4 5 1 1 0 109.745 -0.804 0.005 -0.001 0.070 C4 C3 #7 H6 1 1 5 0 110.544 -0.005 0.042 0.000 0.227 H6 C3 #7 C4 5 1 1 0 110.544 -0.005 0.005 0.000 0.070 H5 C3 #7 H6 5 1 5 0 105.461 -3.375 0.005 -0.005 0.115 H6 C3 #7 H5 5 1 5 0 105.461 -3.375 0.005 -0.005 0.115 CL1 C4 #8 C3 12 1 1 0 106.899 -1.780 0.040 -0.070 0.386 C3 C4 #8 CL1 1 1 12 0 106.899 -1.780 0.042 -0.033 0.176 CL1 C4 #8 C5 12 1 1 0 106.898 -1.781 0.040 -0.070 0.386 C5 C4 #8 CL1 1 1 12 0 106.898 -1.781 0.042 -0.033 0.176 CL1 C4 #8 C8 12 1 1 0 112.676 3.997 0.040 0.157 0.386 C8 C4 #8 CL1 1 1 12 0 112.676 3.997 0.049 0.087 0.176 C3 C4 #8 C5 1 1 1 0 111.341 1.733 0.042 0.037 0.206 C5 C4 #8 C3 1 1 1 0 111.341 1.733 0.042 0.037 0.206 C3 C4 #8 C8 1 1 1 0 109.505 -0.103 0.042 -0.002 0.206 C8 C4 #8 C3 1 1 1 0 109.505 -0.103 0.049 -0.003 0.206 C5 C4 #8 C8 1 1 1 0 109.501 -0.107 0.042 -0.002 0.206 C8 C4 #8 C5 1 1 1 0 109.501 -0.107 0.049 -0.003 0.206 C4 C5 #9 C6 1 1 1 0 114.154 4.546 0.042 0.098 0.206 C6 C5 #9 C4 1 1 1 0 114.154 4.546 0.022 0.053 0.206 C4 C5 #9 H7 1 1 5 0 109.747 -0.802 0.042 -0.019 0.227 H7 C5 #9 C4 5 1 1 0 109.747 -0.802 0.005 -0.001 0.070 C4 C5 #9 H8 1 1 5 0 110.543 -0.006 0.042 0.000 0.227 H8 C5 #9 C4 5 1 1 0 110.543 -0.006 0.005 0.000 0.070 C6 C5 #9 H7 1 1 5 0 107.577 -2.972 0.022 -0.038 0.227 H7 C5 #9 C6 5 1 1 0 107.577 -2.972 0.005 -0.003 0.070 C6 C5 #9 H8 1 1 5 0 108.958 -1.591 0.022 -0.020 0.227 H8 C5 #9 C6 5 1 1 0 108.958 -1.591 0.005 -0.001 0.070 H7 C5 #9 H8 5 1 5 0 105.461 -3.375 0.005 -0.005 0.115 H8 C5 #9 H7 5 1 5 0 105.461 -3.375 0.005 -0.005 0.115 C5 C6 #10 C7 1 1 1 0 114.262 4.654 0.022 0.054 0.206 C7 C6 #10 C5 1 1 1 0 114.262 4.654 0.025 0.061 0.206 C5 C6 #10 H9 1 1 5 0 108.858 -1.691 0.022 -0.022 0.227 H9 C6 #10 C5 5 1 1 0 108.858 -1.691 0.004 -0.001 0.070 C5 C6 #10 H10 1 1 5 0 109.669 -0.880 0.022 -0.011 0.227 H10 C6 #10 C5 5 1 1 0 109.669 -0.880 0.000 0.000 0.070 C7 C6 #10 H9 1 1 5 0 108.963 -1.586 0.025 -0.023 0.227 H9 C6 #10 C7 5 1 1 0 108.963 -1.586 0.004 -0.001 0.070 C7 C6 #10 H10 1 1 5 0 110.005 -0.544 0.025 -0.008 0.227 H10 C6 #10 C7 5 1 1 0 110.005 -0.544 0.000 0.000 0.070 H9 C6 #10 H10 5 1 5 0 104.631 -4.205 0.004 -0.005 0.115 H10 C6 #10 H9 5 1 5 0 104.631 -4.205 0.000 -0.001 0.115 N1 C7 #11 C6 8 1 1 0 116.192 7.902 0.025 0.142 0.282 C6 C7 #11 N1 1 1 8 0 116.192 7.902 0.025 0.068 0.136 N1 C7 #11 H11 8 1 5 0 109.149 -1.148 0.025 -0.026 0.358 H11 C7 #11 N1 5 1 8 0 109.149 -1.148 0.004 0.000 0.027 N1 C7 #11 H12 8 1 5 0 109.778 -0.519 0.025 -0.012 0.358 H12 C7 #11 N1 5 1 8 0 109.778 -0.519 0.005 0.000 0.027 C6 C7 #11 H11 1 1 5 0 108.493 -2.056 0.025 -0.030 0.227 H11 C7 #11 C6 5 1 1 0 108.493 -2.056 0.004 -0.001 0.070 C6 C7 #11 H12 1 1 5 0 108.977 -1.572 0.025 -0.023 0.227 H12 C7 #11 C6 5 1 1 0 108.977 -1.572 0.005 -0.001 0.070 H11 C7 #11 H12 5 1 5 0 103.488 -5.348 0.004 -0.006 0.115 H12 C7 #11 H11 5 1 5 0 103.488 -5.348 0.005 -0.008 0.115 CL2 C8 #12 CL3 12 1 12 0 103.845 -6.577 0.038 -0.315 0.508 CL3 C8 #12 CL2 12 1 12 0 103.845 -6.577 0.038 -0.315 0.508 CL2 C8 #12 N1 12 1 8 0 108.310 1.059 0.038 0.050 0.500 N1 C8 #12 CL2 8 1 12 0 108.310 1.059 0.032 0.026 0.300 CL2 C8 #12 C4 12 1 1 0 113.287 4.608 0.038 0.168 0.386 C4 C8 #12 CL2 1 1 12 0 113.287 4.608 0.049 0.100 0.176 CL3 C8 #12 N1 12 1 8 0 108.315 1.064 0.038 0.050 0.500 N1 C8 #12 CL3 8 1 12 0 108.315 1.064 0.032 0.026 0.300 CL3 C8 #12 C4 12 1 1 0 113.291 4.612 0.038 0.168 0.386 C4 C8 #12 CL3 1 1 12 0 113.291 4.612 0.049 0.100 0.176 N1 C8 #12 C4 8 1 1 0 109.499 1.209 0.032 0.027 0.282 C4 C8 #12 N1 1 1 8 0 109.499 1.209 0.049 0.020 0.136 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1738 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C7 C8 #12 1 8 1 1 49.775 0.000 0.000 C1 N1 C8 C7 #11 1 8 1 1 -49.963 0.000 0.000 C7 N1 C8 C1 #5 1 8 1 1 49.962 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C4 #8 C3 #7 C2 12 1 1 1 0 171.380 0.037 -0.678 0.417 0.624 CL1 C4 #8 C3 #7 H5 12 1 1 5 0 50.541 0.220 0.678 -0.602 0.398 CL1 C4 #8 C3 #7 H6 12 1 1 5 0 -65.371 -0.009 0.678 -0.602 0.398 CL1 C4 #8 C5 #9 C6 12 1 1 1 0 -171.381 0.037 -0.678 0.417 0.624 CL1 C4 #8 C5 #9 H7 12 1 1 5 0 -50.542 0.219 0.678 -0.602 0.398 CL1 C4 #8 C5 #9 H8 12 1 1 5 0 65.370 -0.009 0.678 -0.602 0.398 CL1 C4 #8 C8 #12 CL2 12 1 1 12 0 -58.985 0.001 0.000 0.000 0.893 CL1 C4 #8 C8 #12 CL3 12 1 1 12 0 58.978 0.001 0.000 0.000 0.893 CL1 C4 #8 C8 #12 N1 12 1 1 8 0 -179.999 0.000 0.000 0.000 0.300 CL2 C8 #12 N1 #4 C1 12 1 8 1 0 -61.658 -0.231 0.000 -0.300 0.500 CL2 C8 #12 N1 #4 C7 12 1 8 1 0 173.686 0.010 0.000 -0.300 0.500 CL2 C8 #12 C4 #8 C3 12 1 1 1 0 59.845 -0.198 -0.678 0.417 0.624 CL2 C8 #12 C4 #8 C5 12 1 1 1 0 -177.811 0.002 -0.678 0.417 0.624 CL3 C8 #12 N1 #4 C1 12 1 8 1 0 -173.685 0.010 0.000 -0.300 0.500 CL3 C8 #12 N1 #4 C7 12 1 8 1 0 61.658 -0.231 0.000 -0.300 0.500 CL3 C8 #12 C4 #8 C3 12 1 1 1 0 177.808 0.002 -0.678 0.417 0.624 CL3 C8 #12 C4 #8 C5 12 1 1 1 0 -59.847 -0.197 -0.678 0.417 0.624 N1 C1 #5 C2 #6 C3 8 1 1 1 0 38.358 -0.985 -1.420 -0.092 1.101 N1 C1 #5 C2 #6 H3 8 1 1 5 0 160.352 -0.080 -0.744 -1.235 0.337 N1 C1 #5 C2 #6 H4 8 1 1 5 0 -85.482 -1.500 -0.744 -1.235 0.337 N1 C7 #11 C6 #10 C5 8 1 1 1 0 -38.360 -0.985 -1.420 -0.092 1.101 N1 C7 #11 C6 #10 H9 8 1 1 5 0 -160.348 -0.080 -0.744 -1.235 0.337 N1 C7 #11 C6 #10 H10 8 1 1 5 0 85.488 -1.500 -0.744 -1.235 0.337 N1 C8 #12 C4 #8 C3 8 1 1 1 0 -61.169 -1.122 -1.420 -0.092 1.101 N1 C8 #12 C4 #8 C5 8 1 1 1 0 61.175 -1.122 -1.420 -0.092 1.101 C1 N1 #4 C7 #11 C6 1 8 1 1 0 -73.688 0.476 -0.439 0.786 0.272 C1 N1 #4 C7 #11 H11 1 8 1 5 0 163.289 0.077 0.393 -0.385 0.562 C1 N1 #4 C7 #11 H12 1 8 1 5 0 50.507 0.126 0.393 -0.385 0.562 C1 N1 #4 C8 #12 C4 1 8 1 1 0 62.324 0.296 -0.439 0.786 0.272 C1 C2 #6 C3 #7 C4 1 1 1 1 0 -37.673 0.448 0.103 0.681 0.332 C1 C2 #6 C3 #7 H5 1 1 1 5 0 84.363 -0.179 0.639 -0.630 0.264 C1 C2 #6 C3 #7 H6 1 1 1 5 0 -161.777 0.010 0.639 -0.630 0.264 C2 C1 #5 N1 #4 C7 1 1 8 1 0 73.688 0.476 -0.439 0.786 0.272 C2 C1 #5 N1 #4 C8 1 1 8 1 0 -51.196 0.134 -0.439 0.786 0.272 C2 C3 #7 C4 #8 C5 1 1 1 1 0 -72.206 0.717 0.103 0.681 0.332 C2 C3 #7 C4 #8 C8 1 1 1 1 0 49.033 0.500 0.103 0.681 0.332 C3 C2 #6 C1 #5 H1 1 1 1 5 0 -85.008 -0.180 0.639 -0.630 0.264 C3 C2 #6 C1 #5 H2 1 1 1 5 0 162.963 0.009 0.639 -0.630 0.264 C3 C4 #8 C5 #9 C6 1 1 1 1 0 72.205 0.717 0.103 0.681 0.332 C3 C4 #8 C5 #9 H7 1 1 1 5 0 -166.957 0.006 0.639 -0.630 0.264 C3 C4 #8 C5 #9 H8 1 1 1 5 0 -51.044 0.154 0.639 -0.630 0.264 C4 C3 #7 C2 #6 H3 1 1 1 5 0 -159.724 0.012 0.639 -0.630 0.264 C4 C3 #7 C2 #6 H4 1 1 1 5 0 86.352 -0.181 0.639 -0.630 0.264 C4 C5 #9 C6 #10 C7 1 1 1 1 0 37.676 0.448 0.103 0.681 0.332 C4 C5 #9 C6 #10 H9 1 1 1 5 0 159.723 0.012 0.639 -0.630 0.264 C4 C5 #9 C6 #10 H10 1 1 1 5 0 -86.352 -0.181 0.639 -0.630 0.264 C4 C8 #12 N1 #4 C7 1 1 8 1 0 -62.332 0.296 -0.439 0.786 0.272 C5 C4 #8 C3 #7 H5 1 1 1 5 0 166.954 0.006 0.639 -0.630 0.264 C5 C4 #8 C3 #7 H6 1 1 1 5 0 51.043 0.154 0.639 -0.630 0.264 C5 C6 #10 C7 #11 H11 1 1 1 5 0 85.006 -0.180 0.639 -0.630 0.264 C5 C6 #10 C7 #11 H12 1 1 1 5 0 -162.965 0.009 0.639 -0.630 0.264 C6 C5 #9 C4 #8 C8 1 1 1 1 0 -49.037 0.500 0.103 0.681 0.332 C6 C7 #11 N1 #4 C8 1 1 8 1 0 51.198 0.135 -0.439 0.786 0.272 C7 N1 #4 C1 #5 H1 1 8 1 5 0 -163.287 0.077 0.393 -0.385 0.562 C7 N1 #4 C1 #5 H2 1 8 1 5 0 -50.506 0.126 0.393 -0.385 0.562 C7 C6 #10 C5 #9 H7 1 1 1 5 0 -84.362 -0.179 0.639 -0.630 0.264 C7 C6 #10 C5 #9 H8 1 1 1 5 0 161.780 0.010 0.639 -0.630 0.264 C8 N1 #4 C1 #5 H1 1 8 1 5 0 71.828 -0.038 0.393 -0.385 0.562 C8 N1 #4 C1 #5 H2 1 8 1 5 0 -175.390 0.006 0.393 -0.385 0.562 C8 N1 #4 C7 #11 H11 1 8 1 5 0 -71.825 -0.038 0.393 -0.385 0.562 C8 N1 #4 C7 #11 H12 1 8 1 5 0 175.392 0.006 0.393 -0.385 0.562 C8 C4 #8 C3 #7 H5 1 1 1 5 0 -71.807 -0.125 0.639 -0.630 0.264 C8 C4 #8 C3 #7 H6 1 1 1 5 0 172.282 0.002 0.639 -0.630 0.264 C8 C4 #8 C5 #9 H7 1 1 1 5 0 71.802 -0.125 0.639 -0.630 0.264 C8 C4 #8 C5 #9 H8 1 1 1 5 0 -172.286 0.002 0.639 -0.630 0.264 H1 C1 #5 C2 #6 H3 5 1 1 5 0 36.986 -0.145 0.284 -1.386 0.314 H1 C1 #5 C2 #6 H4 5 1 1 5 0 151.153 -0.157 0.284 -1.386 0.314 H2 C1 #5 C2 #6 H3 5 1 1 5 0 -75.043 -1.069 0.284 -1.386 0.314 H2 C1 #5 C2 #6 H4 5 1 1 5 0 39.123 -0.215 0.284 -1.386 0.314 H3 C2 #6 C3 #7 H5 5 1 1 5 0 -37.688 -0.168 0.284 -1.386 0.314 H3 C2 #6 C3 #7 H6 5 1 1 5 0 76.172 -1.078 0.284 -1.386 0.314 H4 C2 #6 C3 #7 H5 5 1 1 5 0 -151.612 -0.152 0.284 -1.386 0.314 H4 C2 #6 C3 #7 H6 5 1 1 5 0 -37.752 -0.170 0.284 -1.386 0.314 H7 C5 #9 C6 #10 H9 5 1 1 5 0 37.685 -0.168 0.284 -1.386 0.314 H7 C5 #9 C6 #10 H10 5 1 1 5 0 151.610 -0.152 0.284 -1.386 0.314 H8 C5 #9 C6 #10 H9 5 1 1 5 0 -76.174 -1.078 0.284 -1.386 0.314 H8 C5 #9 C6 #10 H10 5 1 1 5 0 37.751 -0.170 0.284 -1.386 0.314 H9 C6 #10 C7 #11 H11 5 1 1 5 0 -36.983 -0.145 0.284 -1.386 0.314 H9 C6 #10 C7 #11 H12 5 1 1 5 0 75.046 -1.069 0.284 -1.386 0.314 H10 C6 #10 C7 #11 H11 5 1 1 5 0 -151.146 -0.158 0.284 -1.386 0.314 H10 C6 #10 C7 #11 H12 5 1 1 5 0 -39.117 -0.215 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -9.4770 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 31.234 25.280 63.569 -38.289 5.953 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL2 #2 CL1 #1 3.396 0.789 2.637 -1.848 6.079 4.089 0.276 CL3 #3 CL1 #1 3.396 0.789 2.637 -1.848 6.079 4.089 0.276 N1 #4 CL1 #1 4.123 -0.139 0.115 -0.254 14.019 4.059 0.141 C1 #5 CL1 #1 4.615 -0.087 0.022 -0.109 -5.574 4.017 0.136 C1 #5 CL2 #2 3.052 1.775 3.386 -1.610 -6.286 4.017 0.136 C1 #5 CL3 #3 4.032 -0.136 0.130 -0.265 -4.778 4.017 0.136 C2 #6 CL1 #1 4.130 -0.132 0.095 -0.227 0.000 4.017 0.136 C2 #6 CL2 #2 3.618 -0.037 0.501 -0.538 0.000 4.017 0.136 C2 #6 CL3 #3 4.686 -0.081 0.018 -0.099 0.000 4.017 0.136 C3 #7 CL2 #2 3.201 0.865 2.053 -1.188 0.000 4.017 0.136 C3 #7 CL3 #3 4.188 -0.128 0.079 -0.207 0.000 4.017 0.136 C3 #7 N1 #4 2.953 1.267 2.236 -0.970 0.000 3.984 0.070 C4 #8 C1 #5 2.938 1.129 2.031 -0.902 6.526 3.938 0.068 C5 #9 CL2 #2 4.188 -0.128 0.079 -0.207 0.000 4.017 0.136 C5 #9 CL3 #3 3.201 0.865 2.053 -1.188 0.000 4.017 0.136 C5 #9 N1 #4 2.953 1.267 2.237 -0.970 0.000 3.984 0.070 C5 #9 C1 #5 3.585 -0.031 0.220 -0.250 0.000 3.938 0.068 C5 #9 C2 #6 3.210 0.285 0.796 -0.511 0.000 3.938 0.068 C6 #10 CL1 #1 4.130 -0.132 0.095 -0.227 0.000 4.017 0.136 C6 #10 CL2 #2 4.686 -0.081 0.018 -0.099 0.000 4.017 0.136 C6 #10 CL3 #3 3.618 -0.037 0.501 -0.538 0.000 4.017 0.136 C6 #10 C1 #5 3.150 0.402 0.979 -0.577 0.000 3.938 0.068 C6 #10 C2 #6 3.112 0.494 1.118 -0.624 0.000 3.938 0.068 C6 #10 C3 #7 3.210 0.285 0.796 -0.511 0.000 3.938 0.068 C7 #11 CL1 #1 4.615 -0.087 0.022 -0.109 -5.574 4.017 0.136 C7 #11 CL2 #2 4.032 -0.136 0.130 -0.265 -4.778 4.017 0.136 C7 #11 CL3 #3 3.052 1.775 3.385 -1.610 -6.286 4.017 0.136 C7 #11 C2 #6 3.151 0.402 0.979 -0.577 0.000 3.938 0.068 C7 #11 C3 #7 3.585 -0.031 0.220 -0.250 0.000 3.938 0.068 C7 #11 C4 #8 2.938 1.129 2.031 -0.902 6.526 3.938 0.068 C8 #12 C2 #6 2.947 1.087 1.973 -0.886 0.000 3.938 0.068 C8 #12 C6 #10 2.947 1.088 1.974 -0.886 0.000 3.938 0.068 H1 #13 CL2 #2 2.678 1.329 2.199 -0.870 0.000 3.713 0.053 H1 #13 C3 #7 3.013 0.066 0.245 -0.178 0.000 3.599 0.028 H1 #13 C4 #8 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028 H1 #13 C7 #11 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028 H1 #13 C8 #12 2.783 0.287 0.584 -0.298 0.000 3.599 0.028 H2 #14 CL2 #2 4.051 -0.042 0.017 -0.059 0.000 3.713 0.053 H2 #14 C3 #7 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H2 #14 C4 #8 3.892 -0.023 0.010 -0.034 0.000 3.599 0.028 H2 #14 C6 #10 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028 H2 #14 C7 #11 2.610 0.666 1.115 -0.449 0.000 3.599 0.028 H2 #14 C8 #12 3.395 -0.024 0.059 -0.082 0.000 3.599 0.028 H3 #15 CL2 #2 4.075 -0.041 0.016 -0.057 0.000 3.713 0.053 H3 #15 N1 #4 3.447 -0.023 0.061 -0.083 0.000 3.667 0.028 H3 #15 C4 #8 3.490 -0.027 0.042 -0.069 0.000 3.599 0.028 H3 #15 C8 #12 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028 H3 #15 H1 #13 2.333 0.174 0.380 -0.207 0.000 2.970 0.022 H3 #15 H2 #14 2.578 0.015 0.123 -0.108 0.000 2.970 0.022 H4 #16 N1 #4 3.024 0.092 0.287 -0.194 0.000 3.667 0.028 H4 #16 C4 #8 3.048 0.049 0.215 -0.166 0.000 3.599 0.028 H4 #16 C5 #9 3.141 0.014 0.151 -0.136 0.000 3.599 0.028 H4 #16 C6 #10 2.743 0.352 0.678 -0.326 0.000 3.599 0.028 H4 #16 C7 #11 3.105 0.026 0.172 -0.147 0.000 3.599 0.028 H4 #16 C8 #12 3.600 -0.028 0.028 -0.056 0.000 3.599 0.028 H4 #16 H1 #13 3.016 -0.021 0.018 -0.039 0.000 2.970 0.022 H4 #16 H2 #14 2.368 0.136 0.324 -0.188 0.000 2.970 0.022 H5 #17 CL1 #1 2.791 0.794 1.461 -0.667 0.000 3.713 0.053 H5 #17 CL2 #2 2.862 0.561 1.129 -0.568 0.000 3.713 0.053 H5 #17 N1 #4 3.482 -0.024 0.053 -0.078 0.000 3.667 0.028 H5 #17 C1 #5 2.996 0.076 0.261 -0.185 0.000 3.599 0.028 H5 #17 C5 #9 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H5 #17 C8 #12 2.869 0.177 0.422 -0.245 0.000 3.599 0.028 H5 #17 H1 #13 3.039 -0.021 0.016 -0.037 0.000 2.970 0.022 H5 #17 H3 #15 2.317 0.193 0.408 -0.216 0.000 2.970 0.022 H5 #17 H4 #16 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022 H6 #18 CL1 #1 2.940 0.372 0.850 -0.478 0.000 3.713 0.053 H6 #18 N1 #4 3.901 -0.025 0.012 -0.037 0.000 3.667 0.028 H6 #18 C1 #5 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H6 #18 C5 #9 2.742 0.354 0.681 -0.327 0.000 3.599 0.028 H6 #18 C6 #10 3.509 -0.028 0.039 -0.066 0.000 3.599 0.028 H6 #18 C8 #12 3.496 -0.027 0.041 -0.068 0.000 3.599 0.028 H6 #18 H3 #15 2.582 0.014 0.121 -0.107 0.000 2.970 0.022 H6 #18 H4 #16 2.352 0.152 0.348 -0.196 0.000 2.970 0.022 H7 #19 CL1 #1 2.791 0.794 1.461 -0.667 0.000 3.713 0.053 H7 #19 CL3 #3 2.862 0.561 1.129 -0.568 0.000 3.713 0.053 H7 #19 N1 #4 3.482 -0.024 0.053 -0.078 0.000 3.667 0.028 H7 #19 C3 #7 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H7 #19 C7 #11 2.995 0.076 0.261 -0.185 0.000 3.599 0.028 H7 #19 C8 #12 2.869 0.177 0.422 -0.245 0.000 3.599 0.028 H8 #20 CL1 #1 2.940 0.372 0.850 -0.478 0.000 3.713 0.053 H8 #20 N1 #4 3.901 -0.025 0.012 -0.037 0.000 3.667 0.028 H8 #20 C2 #6 3.509 -0.028 0.039 -0.066 0.000 3.599 0.028 H8 #20 C3 #7 2.742 0.354 0.681 -0.327 0.000 3.599 0.028 H8 #20 C7 #11 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H8 #20 C8 #12 3.496 -0.027 0.041 -0.068 0.000 3.599 0.028 H8 #20 H6 #18 2.466 0.062 0.206 -0.144 0.000 2.970 0.022 H9 #21 CL3 #3 4.075 -0.041 0.016 -0.057 0.000 3.713 0.053 H9 #21 N1 #4 3.447 -0.023 0.061 -0.083 0.000 3.667 0.028 H9 #21 C4 #8 3.490 -0.027 0.042 -0.069 0.000 3.599 0.028 H9 #21 C8 #12 3.821 -0.025 0.013 -0.038 0.000 3.599 0.028 H9 #21 H7 #19 2.317 0.193 0.409 -0.216 0.000 2.970 0.022 H9 #21 H8 #20 2.582 0.014 0.121 -0.107 0.000 2.970 0.022 H10 #22 N1 #4 3.024 0.092 0.287 -0.194 0.000 3.667 0.028 H10 #22 C1 #5 3.105 0.026 0.172 -0.147 0.000 3.599 0.028 H10 #22 C2 #6 2.743 0.352 0.678 -0.326 0.000 3.599 0.028 H10 #22 C3 #7 3.141 0.014 0.151 -0.136 0.000 3.599 0.028 H10 #22 C4 #8 3.048 0.049 0.215 -0.166 0.000 3.599 0.028 H10 #22 C8 #12 3.600 -0.028 0.028 -0.056 0.000 3.599 0.028 H10 #22 H4 #16 2.034 0.963 1.459 -0.497 0.000 2.970 0.022 H10 #22 H7 #19 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022 H10 #22 H8 #20 2.352 0.152 0.348 -0.196 0.000 2.970 0.022 H11 #23 CL3 #3 2.678 1.329 2.199 -0.869 0.000 3.713 0.053 H11 #23 C1 #5 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028 H11 #23 C4 #8 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028 H11 #23 C5 #9 3.013 0.066 0.245 -0.178 0.000 3.599 0.028 H11 #23 C8 #12 2.783 0.287 0.584 -0.298 0.000 3.599 0.028 H11 #23 H7 #19 3.039 -0.021 0.016 -0.037 0.000 2.970 0.022 H11 #23 H9 #21 2.333 0.173 0.380 -0.207 0.000 2.970 0.022 H11 #23 H10 #22 3.016 -0.021 0.018 -0.039 0.000 2.970 0.022 H12 #24 CL3 #3 4.051 -0.042 0.017 -0.059 0.000 3.713 0.053 H12 #24 C1 #5 2.610 0.666 1.115 -0.449 0.000 3.599 0.028 H12 #24 C2 #6 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028 H12 #24 C4 #8 3.892 -0.023 0.010 -0.034 0.000 3.599 0.028 H12 #24 C5 #9 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H12 #24 C8 #12 3.395 -0.024 0.059 -0.082 0.000 3.599 0.028 H12 #24 H2 #14 2.302 0.212 0.437 -0.225 0.000 2.970 0.022 H12 #24 H9 #21 2.578 0.015 0.123 -0.108 0.000 2.970 0.022 H12 #24 H10 #22 2.368 0.136 0.324 -0.188 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,8-DIPHOSPHATRICYLO(6.2.2.0-2,7-)DODECA-2(7),3,5-TRIENE 981051416 New Structure Name/Conformational Index: JAKGUX RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons SUBRING 3 has 0 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 P P2 #2 P C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CR C8 #10 CR C9 #11 CR C10 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H12 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 26 P2 #2 26 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 1 C8 #10 1 C9 #11 1 C10 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H12 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 P2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 -0.349 P2 #2 -0.349 C1 #3 0.015 C2 #4 0.015 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 0.167 C8 #10 0.167 C9 #11 0.167 C10 #12 0.167 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 50.86398 Bond Stretching 3.08573 Angle Bending 6.18903 Out-of-Plane Bending 0.03154 Stretch-Bend -0.45522 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 8.99923 Total Torsion 8.99923 Nonbonded vdW Repulsion 51.43446 vdW Attraction -26.42426 Net vdW 25.01020 Electrostatic 8.00346 RMS gradient = 2.13E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 C1 #3 26 37 0 1.829 1.788 0.041 0.363 3.207 P1 #1 C7 #9 26 1 0 1.853 1.830 0.023 0.098 2.790 P1 #1 C9 #11 26 1 0 1.860 1.830 0.030 0.165 2.790 P2 #2 C2 #4 26 37 0 1.829 1.788 0.041 0.364 3.207 P2 #2 C8 #10 26 1 0 1.860 1.830 0.030 0.165 2.790 P2 #2 C10 #12 26 1 0 1.853 1.830 0.023 0.098 2.790 C1 #3 C2 #4 37 37 0 1.410 1.374 0.036 0.494 5.573 C1 #3 C6 #8 37 37 0 1.400 1.374 0.026 0.249 5.573 C2 #4 C3 #5 37 37 0 1.400 1.374 0.026 0.249 5.573 C3 #5 C4 #6 37 37 0 1.396 1.374 0.022 0.182 5.573 C3 #5 H1 #13 37 5 0 1.088 1.084 0.004 0.005 5.306 C4 #6 C5 #7 37 37 0 1.394 1.374 0.020 0.152 5.573 C4 #6 H2 #14 37 5 0 1.087 1.084 0.003 0.003 5.306 C5 #7 C6 #8 37 37 0 1.396 1.374 0.022 0.182 5.573 C5 #7 H3 #15 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #8 H4 #16 37 5 0 1.087 1.084 0.003 0.005 5.306 C7 #9 C8 #10 1 1 0 1.529 1.508 0.021 0.133 4.258 C7 #9 H5 #17 1 5 0 1.097 1.093 0.004 0.004 4.766 C7 #9 H6 #18 1 5 0 1.097 1.093 0.004 0.007 4.766 C8 #10 H7 #19 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #10 H8 #20 1 5 0 1.097 1.093 0.004 0.007 4.766 C9 #11 C10 #12 1 1 0 1.529 1.508 0.021 0.132 4.258 C9 #11 H9 #21 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #11 H10 #22 1 5 0 1.097 1.093 0.004 0.007 4.766 C10 #12 H11 #23 1 5 0 1.097 1.093 0.004 0.004 4.766 C10 #12 H12 #24 1 5 0 1.097 1.093 0.004 0.007 4.766 TOTAL BOND STRAIN ENERGY = 3.0857 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 P1 #1 C7 37 26 1 0 101.104 98.754 2.350 0.129 1.081 C1 P1 #1 C9 37 26 1 0 96.246 98.754 -2.508 0.152 1.081 C7 P1 #1 C9 1 26 1 0 97.606 98.054 -0.448 0.005 1.085 C2 P2 #2 C8 37 26 1 0 96.243 98.754 -2.511 0.152 1.081 C2 P2 #2 C10 37 26 1 0 101.100 98.754 2.346 0.128 1.081 C8 P2 #2 C10 1 26 1 0 97.607 98.054 -0.447 0.005 1.085 P1 C1 #3 C2 26 37 37 0 120.383 122.967 -2.584 0.103 0.691 P1 C1 #3 C6 26 37 37 0 119.909 122.967 -3.058 0.145 0.691 C2 C1 #3 C6 37 37 37 0 119.640 119.977 -0.337 0.002 0.669 P2 C2 #4 C1 26 37 37 0 120.381 122.967 -2.586 0.103 0.691 P2 C2 #4 C3 26 37 37 0 119.905 122.967 -3.062 0.145 0.691 C1 C2 #4 C3 37 37 37 0 119.646 119.977 -0.331 0.002 0.669 C2 C3 #5 C4 37 37 37 0 120.232 119.977 0.255 0.001 0.669 C2 C3 #5 H1 37 37 5 0 120.574 120.571 0.003 0.000 0.563 C4 C3 #5 H1 37 37 5 0 119.191 120.571 -1.380 0.024 0.563 C3 C4 #6 C5 37 37 37 0 120.124 119.977 0.147 0.000 0.669 C3 C4 #6 H2 37 37 5 0 119.873 120.571 -0.698 0.006 0.563 C5 C4 #6 H2 37 37 5 0 120.002 120.571 -0.569 0.004 0.563 C4 C5 #7 C6 37 37 37 0 120.119 119.977 0.142 0.000 0.669 C4 C5 #7 H3 37 37 5 0 120.006 120.571 -0.565 0.004 0.563 C6 C5 #7 H3 37 37 5 0 119.874 120.571 -0.697 0.006 0.563 C1 C6 #8 C5 37 37 37 0 120.238 119.977 0.261 0.001 0.669 C1 C6 #8 H4 37 37 5 0 120.572 120.571 0.001 0.000 0.563 C5 C6 #8 H4 37 37 5 0 119.187 120.571 -1.384 0.024 0.563 P1 C7 #9 C8 26 1 1 0 117.463 109.879 7.584 0.995 0.833 P1 C7 #9 H5 26 1 5 0 108.526 111.172 -2.646 0.073 0.466 P1 C7 #9 H6 26 1 5 0 107.007 111.172 -4.165 0.182 0.466 C8 C7 #9 H5 1 1 5 0 108.674 110.549 -1.875 0.050 0.636 C8 C7 #9 H6 1 1 5 0 109.034 110.549 -1.515 0.032 0.636 H5 C7 #9 H6 5 1 5 0 105.493 108.836 -3.343 0.129 0.516 P2 C8 #10 C7 26 1 1 0 116.150 109.879 6.271 0.687 0.833 P2 C8 #10 H7 26 1 5 0 108.654 111.172 -2.518 0.066 0.466 P2 C8 #10 H8 26 1 5 0 107.479 111.172 -3.693 0.143 0.466 C7 C8 #10 H7 1 1 5 0 108.994 110.549 -1.555 0.034 0.636 C7 C8 #10 H8 1 1 5 0 109.352 110.549 -1.197 0.020 0.636 H7 C8 #10 H8 5 1 5 0 105.707 108.836 -3.129 0.113 0.516 P1 C9 #11 C10 26 1 1 0 116.149 109.879 6.270 0.686 0.833 P1 C9 #11 H9 26 1 5 0 108.656 111.172 -2.516 0.066 0.466 P1 C9 #11 H10 26 1 5 0 107.471 111.172 -3.701 0.144 0.466 C10 C9 #11 H9 1 1 5 0 108.995 110.549 -1.554 0.034 0.636 C10 C9 #11 H10 1 1 5 0 109.354 110.549 -1.195 0.020 0.636 H9 C9 #11 H10 5 1 5 0 105.712 108.836 -3.124 0.113 0.516 P2 C10 #12 C9 26 1 1 0 117.467 109.879 7.588 0.996 0.833 P2 C10 #12 H11 26 1 5 0 108.523 111.172 -2.649 0.073 0.466 P2 C10 #12 H12 26 1 5 0 106.999 111.172 -4.173 0.183 0.466 C9 C10 #12 H11 1 1 5 0 108.678 110.549 -1.871 0.049 0.636 C9 C10 #12 H12 1 1 5 0 109.038 110.549 -1.511 0.032 0.636 H11 C10 #12 H12 5 1 5 0 105.492 108.836 -3.344 0.129 0.516 TOTAL ANGLE STRAIN ENERGY = 6.1890 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 P1 #1 C7 37 26 1 0 101.104 2.350 0.041 0.073 0.300 C7 P1 #1 C1 1 26 37 0 101.104 2.350 0.023 0.040 0.300 C1 P1 #1 C9 37 26 1 0 96.246 -2.508 0.041 -0.078 0.300 C9 P1 #1 C1 1 26 37 0 96.246 -2.508 0.030 -0.056 0.300 C7 P1 #1 C9 1 26 1 0 97.606 -0.448 0.023 -0.008 0.300 C9 P1 #1 C7 1 26 1 0 97.606 -0.448 0.030 -0.010 0.300 C2 P2 #2 C8 37 26 1 0 96.243 -2.511 0.041 -0.078 0.300 C8 P2 #2 C2 1 26 37 0 96.243 -2.511 0.030 -0.056 0.300 C2 P2 #2 C10 37 26 1 0 101.100 2.346 0.041 0.073 0.300 C10 P2 #2 C2 1 26 37 0 101.100 2.346 0.023 0.040 0.300 C8 P2 #2 C10 1 26 1 0 97.607 -0.447 0.030 -0.010 0.300 C10 P2 #2 C8 1 26 1 0 97.607 -0.447 0.023 -0.008 0.300 P1 C1 #3 C2 26 37 37 0 120.383 -2.584 0.041 -0.134 0.500 C2 C1 #3 P1 37 37 26 0 120.383 -2.584 0.036 -0.071 0.300 P1 C1 #3 C6 26 37 37 0 119.909 -3.058 0.041 -0.159 0.500 C6 C1 #3 P1 37 37 26 0 119.909 -3.058 0.026 -0.059 0.300 C2 C1 #3 C6 37 37 37 0 119.640 -0.337 0.036 0.013 -0.411 C6 C1 #3 C2 37 37 37 0 119.640 -0.337 0.026 0.009 -0.411 P2 C2 #4 C1 26 37 37 0 120.381 -2.586 0.041 -0.134 0.500 C1 C2 #4 P2 37 37 26 0 120.381 -2.586 0.036 -0.071 0.300 P2 C2 #4 C3 26 37 37 0 119.905 -3.062 0.041 -0.159 0.500 C3 C2 #4 P2 37 37 26 0 119.905 -3.062 0.026 -0.059 0.300 C1 C2 #4 C3 37 37 37 0 119.646 -0.331 0.036 0.012 -0.411 C3 C2 #4 C1 37 37 37 0 119.646 -0.331 0.026 0.009 -0.411 C2 C3 #5 C4 37 37 37 0 120.232 0.255 0.026 -0.007 -0.411 C4 C3 #5 C2 37 37 37 0 120.232 0.255 0.022 -0.006 -0.411 C2 C3 #5 H1 37 37 5 0 120.574 0.003 0.026 0.000 0.250 H1 C3 #5 C2 5 37 37 0 120.574 0.003 0.004 0.000 0.279 C4 C3 #5 H1 37 37 5 0 119.191 -1.380 0.022 -0.019 0.250 H1 C3 #5 C4 5 37 37 0 119.191 -1.380 0.004 -0.003 0.279 C3 C4 #6 C5 37 37 37 0 120.124 0.147 0.022 -0.003 -0.411 C5 C4 #6 C3 37 37 37 0 120.124 0.147 0.020 -0.003 -0.411 C3 C4 #6 H2 37 37 5 0 119.873 -0.698 0.022 -0.010 0.250 H2 C4 #6 C3 5 37 37 0 119.873 -0.698 0.003 -0.001 0.279 C5 C4 #6 H2 37 37 5 0 120.002 -0.569 0.020 -0.007 0.250 H2 C4 #6 C5 5 37 37 0 120.002 -0.569 0.003 -0.001 0.279 C4 C5 #7 C6 37 37 37 0 120.119 0.142 0.020 -0.003 -0.411 C6 C5 #7 C4 37 37 37 0 120.119 0.142 0.022 -0.003 -0.411 C4 C5 #7 H3 37 37 5 0 120.006 -0.565 0.020 -0.007 0.250 H3 C5 #7 C4 5 37 37 0 120.006 -0.565 0.003 -0.001 0.279 C6 C5 #7 H3 37 37 5 0 119.874 -0.697 0.022 -0.010 0.250 H3 C5 #7 C6 5 37 37 0 119.874 -0.697 0.003 -0.001 0.279 C1 C6 #8 C5 37 37 37 0 120.238 0.261 0.026 -0.007 -0.411 C5 C6 #8 C1 37 37 37 0 120.238 0.261 0.022 -0.006 -0.411 C1 C6 #8 H4 37 37 5 0 120.572 0.001 0.026 0.000 0.250 H4 C6 #8 C1 5 37 37 0 120.572 0.001 0.003 0.000 0.279 C5 C6 #8 H4 37 37 5 0 119.187 -1.384 0.022 -0.019 0.250 H4 C6 #8 C5 5 37 37 0 119.187 -1.384 0.003 -0.003 0.279 P1 C7 #9 C8 26 1 1 0 117.463 7.584 0.023 0.215 0.500 C8 C7 #9 P1 1 1 26 0 117.463 7.584 0.021 0.122 0.300 P1 C7 #9 H5 26 1 5 0 108.526 -2.646 0.023 -0.052 0.350 H5 C7 #9 P1 5 1 26 0 108.526 -2.646 0.004 -0.001 0.050 P1 C7 #9 H6 26 1 5 0 107.007 -4.165 0.023 -0.083 0.350 H6 C7 #9 P1 5 1 26 0 107.007 -4.165 0.004 -0.002 0.050 C8 C7 #9 H5 1 1 5 0 108.674 -1.875 0.021 -0.023 0.227 H5 C7 #9 C8 5 1 1 0 108.674 -1.875 0.004 -0.001 0.070 C8 C7 #9 H6 1 1 5 0 109.034 -1.515 0.021 -0.018 0.227 H6 C7 #9 C8 5 1 1 0 109.034 -1.515 0.004 -0.001 0.070 H5 C7 #9 H6 5 1 5 0 105.493 -3.343 0.004 -0.003 0.115 H6 C7 #9 H5 5 1 5 0 105.493 -3.343 0.004 -0.004 0.115 P2 C8 #10 C7 26 1 1 0 116.150 6.271 0.030 0.232 0.500 C7 C8 #10 P2 1 1 26 0 116.150 6.271 0.021 0.100 0.300 P2 C8 #10 H7 26 1 5 0 108.654 -2.518 0.030 -0.065 0.350 H7 C8 #10 P2 5 1 26 0 108.654 -2.518 0.003 -0.001 0.050 P2 C8 #10 H8 26 1 5 0 107.479 -3.693 0.030 -0.096 0.350 H8 C8 #10 P2 5 1 26 0 107.479 -3.693 0.004 -0.002 0.050 C7 C8 #10 H7 1 1 5 0 108.994 -1.555 0.021 -0.019 0.227 H7 C8 #10 C7 5 1 1 0 108.994 -1.555 0.003 -0.001 0.070 C7 C8 #10 H8 1 1 5 0 109.352 -1.197 0.021 -0.015 0.227 H8 C8 #10 C7 5 1 1 0 109.352 -1.197 0.004 -0.001 0.070 H7 C8 #10 H8 5 1 5 0 105.707 -3.129 0.003 -0.003 0.115 H8 C8 #10 H7 5 1 5 0 105.707 -3.129 0.004 -0.004 0.115 P1 C9 #11 C10 26 1 1 0 116.149 6.270 0.030 0.233 0.500 C10 C9 #11 P1 1 1 26 0 116.149 6.270 0.021 0.100 0.300 P1 C9 #11 H9 26 1 5 0 108.656 -2.516 0.030 -0.065 0.350 H9 C9 #11 P1 5 1 26 0 108.656 -2.516 0.003 -0.001 0.050 P1 C9 #11 H10 26 1 5 0 107.471 -3.701 0.030 -0.096 0.350 H10 C9 #11 P1 5 1 26 0 107.471 -3.701 0.004 -0.002 0.050 C10 C9 #11 H9 1 1 5 0 108.995 -1.554 0.021 -0.019 0.227 H9 C9 #11 C10 5 1 1 0 108.995 -1.554 0.003 -0.001 0.070 C10 C9 #11 H10 1 1 5 0 109.354 -1.195 0.021 -0.014 0.227 H10 C9 #11 C10 5 1 1 0 109.354 -1.195 0.004 -0.001 0.070 H9 C9 #11 H10 5 1 5 0 105.712 -3.124 0.003 -0.003 0.115 H10 C9 #11 H9 5 1 5 0 105.712 -3.124 0.004 -0.004 0.115 P2 C10 #12 C9 26 1 1 0 117.467 7.588 0.023 0.216 0.500 C9 C10 #12 P2 1 1 26 0 117.467 7.588 0.021 0.121 0.300 P2 C10 #12 H11 26 1 5 0 108.523 -2.649 0.023 -0.053 0.350 H11 C10 #12 P2 5 1 26 0 108.523 -2.649 0.004 -0.001 0.050 P2 C10 #12 H12 26 1 5 0 106.999 -4.173 0.023 -0.083 0.350 H12 C10 #12 P2 5 1 26 0 106.999 -4.173 0.004 -0.002 0.050 C9 C10 #12 H11 1 1 5 0 108.678 -1.871 0.021 -0.023 0.227 H11 C10 #12 C9 5 1 1 0 108.678 -1.871 0.004 -0.001 0.070 C9 C10 #12 H12 1 1 5 0 109.038 -1.511 0.021 -0.018 0.227 H12 C10 #12 C9 5 1 1 0 109.038 -1.511 0.004 -0.001 0.070 H11 C10 #12 H12 5 1 5 0 105.492 -3.344 0.004 -0.003 0.115 H12 C10 #12 H11 5 1 5 0 105.492 -3.344 0.004 -0.004 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4552 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 P1 C7 C9 #11 37 26 1 1 -79.025 0.000 0.000 C1 P1 C9 C7 #9 37 26 1 1 75.715 0.000 0.000 C7 P1 C9 C1 #3 1 26 1 37 -76.381 0.000 0.000 C2 P2 C8 C10 #12 37 26 1 1 75.719 0.000 0.000 C2 P2 C10 C8 #10 37 26 1 1 -79.026 0.000 0.000 C8 P2 C10 C2 #4 1 26 1 37 76.386 0.000 0.000 P1 C1 C2 C6 #8 26 37 37 37 2.605 0.005 0.035 P1 C1 C6 C2 #4 26 37 37 37 -2.593 0.005 0.035 C2 C1 C6 P1 #1 37 37 37 26 2.586 0.005 0.035 P2 C2 C1 C3 #5 26 37 37 37 2.608 0.005 0.035 P2 C2 C3 C1 #3 26 37 37 37 -2.596 0.005 0.035 C1 C2 C3 P2 #2 37 37 37 26 2.589 0.005 0.035 C2 C3 C4 H1 #13 37 37 37 5 0.449 0.000 0.015 C2 C3 H1 C4 #6 37 37 5 37 -0.451 0.000 0.015 C4 C3 H1 C2 #4 37 37 5 37 0.444 0.000 0.015 C3 C4 C5 H2 #14 37 37 37 5 0.236 0.000 0.015 C3 C4 H2 C5 #7 37 37 5 37 -0.235 0.000 0.015 C5 C4 H2 C3 #5 37 37 5 37 0.236 0.000 0.015 C4 C5 C6 H3 #15 37 37 37 5 -0.235 0.000 0.015 C4 C5 H3 C6 #8 37 37 5 37 0.235 0.000 0.015 C6 C5 H3 C4 #6 37 37 5 37 -0.235 0.000 0.015 C1 C6 C5 H4 #16 37 37 37 5 0.462 0.000 0.015 C1 C6 H4 C5 #7 37 37 5 37 -0.463 0.000 0.015 C5 C6 H4 C1 #3 37 37 5 37 0.457 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0315 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #3 C2 #4 P2 26 37 37 26 0 5.929 0.075 0.000 7.000 0.000 P1 C1 #3 C2 #4 C3 26 37 37 37 0 -177.073 0.018 0.000 7.000 0.000 P1 C1 #3 C6 #8 C5 26 37 37 37 0 177.132 0.018 0.000 7.000 0.000 P1 C1 #3 C6 #8 H4 26 37 37 5 0 -2.332 0.012 0.000 7.000 0.000 P1 C7 #9 C8 #10 P2 26 1 1 26 0 21.981 0.211 0.000 0.000 0.300 P1 C7 #9 C8 #10 H7 26 1 1 5 0 145.063 0.188 0.000 0.000 0.300 P1 C7 #9 C8 #10 H8 26 1 1 5 0 -99.827 0.224 0.000 0.000 0.300 P1 C9 #11 C10 #12 P2 26 1 1 26 0 21.975 0.211 0.000 0.000 0.300 P1 C9 #11 C10 #12 H11 26 1 1 5 0 145.595 0.184 0.000 0.000 0.300 P1 C9 #11 C10 #12 H12 26 1 1 5 0 -99.891 0.224 0.000 0.000 0.300 P2 C2 #4 C1 #3 C6 26 37 37 37 0 -177.069 0.018 0.000 7.000 0.000 P2 C2 #4 C3 #5 C4 26 37 37 37 0 177.134 0.018 0.000 7.000 0.000 P2 C2 #4 C3 #5 H1 26 37 37 5 0 -2.345 0.012 0.000 7.000 0.000 P2 C8 #10 C7 #9 H5 26 1 1 5 0 145.599 0.184 0.000 0.000 0.300 P2 C8 #10 C7 #9 H6 26 1 1 5 0 -99.890 0.224 0.000 0.000 0.300 P2 C10 #12 C9 #11 H9 26 1 1 5 0 145.060 0.188 0.000 0.000 0.300 P2 C10 #12 C9 #11 H10 26 1 1 5 0 -99.823 0.224 0.000 0.000 0.300 C1 P1 #1 C7 #9 C8 37 26 1 1 0 33.323 0.186 0.000 0.000 0.450 C1 P1 #1 C7 #9 H5 37 26 1 5 0 -90.370 0.229 0.000 0.000 0.450 C1 P1 #1 C7 #9 H6 37 26 1 5 0 156.233 0.153 0.000 0.000 0.450 C1 P1 #1 C9 #11 C10 37 26 1 1 0 -62.727 0.002 0.000 0.000 0.450 C1 P1 #1 C9 #11 H9 37 26 1 5 0 174.012 0.011 0.000 0.000 0.450 C1 P1 #1 C9 #11 H10 37 26 1 5 0 60.064 0.000 0.000 0.000 0.450 C1 C2 #4 P2 #2 C8 37 37 26 1 0 48.679 0.803 0.000 1.423 0.000 C1 C2 #4 P2 #2 C10 37 37 26 1 0 -50.364 0.844 0.000 1.423 0.000 C1 C2 #4 C3 #5 C4 37 37 37 37 0 0.121 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 H1 37 37 37 5 0 -179.358 0.001 0.000 7.000 0.000 C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.211 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 H3 37 37 37 5 0 -179.939 0.000 0.000 7.000 0.000 C2 P2 #2 C8 #10 C7 37 26 1 1 0 -62.729 0.002 0.000 0.000 0.450 C2 P2 #2 C8 #10 H7 37 26 1 5 0 174.012 0.011 0.000 0.000 0.450 C2 P2 #2 C8 #10 H8 37 26 1 5 0 60.066 0.000 0.000 0.000 0.450 C2 P2 #2 C10 #12 C9 37 26 1 1 0 33.325 0.186 0.000 0.000 0.450 C2 P2 #2 C10 #12 H11 37 26 1 5 0 -90.373 0.229 0.000 0.000 0.450 C2 P2 #2 C10 #12 H12 37 26 1 5 0 156.237 0.153 0.000 0.000 0.450 C2 C1 #3 P1 #1 C7 37 37 26 1 0 -50.365 0.844 0.000 1.423 0.000 C2 C1 #3 P1 #1 C9 37 37 26 1 0 48.678 0.803 0.000 1.423 0.000 C2 C1 #3 C6 #8 C5 37 37 37 37 0 0.115 0.000 0.000 7.000 0.000 C2 C1 #3 C6 #8 H4 37 37 37 5 0 -179.349 0.001 0.000 7.000 0.000 C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.216 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H2 37 37 37 5 0 -179.944 0.000 0.000 7.000 0.000 C3 C2 #4 P2 #2 C8 37 37 26 1 0 -128.312 0.876 0.000 1.423 0.000 C3 C2 #4 P2 #2 C10 37 37 26 1 0 132.645 0.770 0.000 1.423 0.000 C3 C2 #4 C1 #3 C6 37 37 37 37 0 -0.070 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 37 0 0.261 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H3 37 37 37 5 0 179.989 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 H4 37 37 37 5 0 179.261 0.001 0.000 7.000 0.000 C5 C4 #6 C3 #5 H1 37 37 37 5 0 179.270 0.001 0.000 7.000 0.000 C6 C1 #3 P1 #1 C7 37 37 26 1 0 132.641 0.770 0.000 1.423 0.000 C6 C1 #3 P1 #1 C9 37 37 26 1 0 -128.316 0.876 0.000 1.423 0.000 C6 C5 #7 C4 #6 H2 37 37 37 5 0 179.988 0.000 0.000 7.000 0.000 C7 P1 #1 C9 #11 C10 1 26 1 1 0 39.400 0.119 0.000 0.000 0.450 C7 P1 #1 C9 #11 H9 1 26 1 5 0 -83.862 0.154 0.000 0.000 0.450 C7 P1 #1 C9 #11 H10 1 26 1 5 0 162.190 0.091 0.000 0.000 0.450 C7 C8 #10 P2 #2 C10 1 1 26 1 0 39.393 0.119 0.000 0.000 0.450 C8 P2 #2 C10 #12 C9 1 26 1 1 0 -64.607 0.007 0.000 0.000 0.450 C8 P2 #2 C10 #12 H11 1 26 1 5 0 171.695 0.021 0.000 0.000 0.450 C8 P2 #2 C10 #12 H12 1 26 1 5 0 58.304 0.001 0.000 0.000 0.450 C8 C7 #9 P1 #1 C9 1 1 26 1 0 -64.613 0.007 0.000 0.000 0.450 C9 P1 #1 C7 #9 H5 1 26 1 5 0 171.694 0.021 0.000 0.000 0.450 C9 P1 #1 C7 #9 H6 1 26 1 5 0 58.298 0.001 0.000 0.000 0.450 C10 P2 #2 C8 #10 H7 1 26 1 5 0 -83.866 0.154 0.000 0.000 0.450 C10 P2 #2 C8 #10 H8 1 26 1 5 0 162.188 0.091 0.000 0.000 0.450 H1 C3 #5 C4 #6 H2 5 37 37 5 0 -0.458 0.000 0.000 7.000 0.000 H2 C4 #6 C5 #7 H3 5 37 37 5 0 -0.284 0.000 0.000 7.000 0.000 H3 C5 #7 C6 #8 H4 5 37 37 5 0 -0.468 0.000 0.000 7.000 0.000 H5 C7 #9 C8 #10 H7 5 1 1 5 0 -91.319 -1.079 0.284 -1.386 0.314 H5 C7 #9 C8 #10 H8 5 1 1 5 0 23.791 0.254 0.284 -1.386 0.314 H6 C7 #9 C8 #10 H7 5 1 1 5 0 23.192 0.269 0.284 -1.386 0.314 H6 C7 #9 C8 #10 H8 5 1 1 5 0 138.302 -0.330 0.284 -1.386 0.314 H9 C9 #11 C10 #12 H11 5 1 1 5 0 -91.320 -1.079 0.284 -1.386 0.314 H9 C9 #11 C10 #12 H12 5 1 1 5 0 23.194 0.269 0.284 -1.386 0.314 H10 C9 #11 C10 #12 H11 5 1 1 5 0 23.796 0.253 0.284 -1.386 0.314 H10 C9 #11 C10 #12 H12 5 1 1 5 0 138.311 -0.330 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 8.9992 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 33.014 25.010 51.434 -26.424 8.003 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS P2 #2 P1 #1 3.265 7.378 11.960 -4.582 9.141 4.573 0.260 C3 #5 P1 #1 4.120 -0.099 0.295 -0.394 3.125 4.403 0.128 C4 #6 P1 #1 4.628 -0.117 0.067 -0.184 3.714 4.403 0.128 C4 #6 P2 #2 4.108 -0.096 0.306 -0.402 3.134 4.403 0.128 C4 #6 C1 #3 2.800 3.888 5.718 -1.830 -0.197 4.193 0.068 C5 #7 P1 #1 4.108 -0.096 0.306 -0.402 3.134 4.403 0.128 C5 #7 P2 #2 4.628 -0.117 0.067 -0.184 3.714 4.403 0.128 C5 #7 C2 #4 2.800 3.888 5.718 -1.830 -0.197 4.193 0.068 C6 #8 P2 #2 4.120 -0.099 0.295 -0.394 3.125 4.403 0.128 C6 #8 C3 #5 2.795 3.960 5.811 -1.852 1.970 4.193 0.068 C7 #9 C2 #4 3.220 0.485 1.098 -0.613 0.191 4.075 0.067 C7 #9 C3 #5 4.540 -0.049 0.016 -0.065 -1.811 4.075 0.067 C7 #9 C6 #8 4.010 -0.066 0.082 -0.148 -1.536 4.075 0.067 C8 #10 C1 #3 3.076 0.951 1.774 -0.822 0.199 4.075 0.067 C8 #10 C3 #5 3.888 -0.060 0.120 -0.181 -1.583 4.075 0.067 C8 #10 C6 #8 4.350 -0.058 0.029 -0.087 -1.889 4.075 0.067 C9 #11 C2 #4 3.076 0.951 1.773 -0.822 0.199 4.075 0.067 C9 #11 C3 #5 4.350 -0.058 0.029 -0.087 -1.889 4.075 0.067 C9 #11 C6 #8 3.888 -0.060 0.120 -0.181 -1.583 4.075 0.067 C9 #11 C8 #10 3.310 0.144 0.564 -0.419 2.065 3.938 0.068 C10 #12 C1 #3 3.220 0.486 1.098 -0.613 0.191 4.075 0.067 C10 #12 C3 #5 4.010 -0.066 0.082 -0.148 -1.536 4.075 0.067 C10 #12 C6 #8 4.540 -0.049 0.016 -0.065 -1.811 4.075 0.067 C10 #12 C7 #9 3.014 0.802 1.570 -0.767 2.265 3.938 0.068 H1 #13 P2 #2 2.938 1.028 1.690 -0.661 -4.361 4.087 0.039 H1 #13 C1 #3 3.420 -0.007 0.089 -0.096 0.161 3.793 0.025 H1 #13 C5 #7 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H1 #13 C6 #8 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H2 #14 C1 #3 3.887 -0.024 0.018 -0.042 0.190 3.793 0.025 H2 #14 C2 #4 3.407 -0.005 0.094 -0.099 0.162 3.793 0.025 H2 #14 C6 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H2 #14 H1 #13 2.468 0.061 0.205 -0.144 2.226 2.970 0.022 H3 #15 C1 #3 3.407 -0.005 0.093 -0.099 0.162 3.793 0.025 H3 #15 C2 #4 3.887 -0.024 0.018 -0.042 0.190 3.793 0.025 H3 #15 C3 #5 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #15 H2 #14 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H4 #16 P1 #1 2.938 1.028 1.690 -0.661 -4.361 4.087 0.039 H4 #16 C2 #4 3.420 -0.007 0.089 -0.096 0.161 3.793 0.025 H4 #16 C3 #5 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H4 #16 C4 #6 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H4 #16 H3 #15 2.468 0.061 0.205 -0.144 2.226 2.970 0.022 H5 #17 P2 #2 3.744 -0.021 0.117 -0.139 0.000 4.087 0.039 H5 #17 C1 #3 3.293 0.017 0.140 -0.123 0.000 3.793 0.025 H5 #17 C2 #4 3.829 -0.024 0.022 -0.046 0.000 3.793 0.025 H5 #17 C9 #11 3.776 -0.026 0.015 -0.041 0.000 3.599 0.028 H6 #18 P2 #2 3.433 0.085 0.329 -0.243 0.000 4.087 0.039 H6 #18 C1 #3 3.762 -0.025 0.027 -0.052 0.000 3.793 0.025 H6 #18 C9 #11 2.885 0.162 0.398 -0.236 0.000 3.599 0.028 H6 #18 C10 #12 3.106 0.026 0.172 -0.146 0.000 3.599 0.028 H7 #19 P1 #1 3.752 -0.022 0.114 -0.137 0.000 4.087 0.039 H7 #19 C2 #4 3.735 -0.024 0.030 -0.054 0.000 3.793 0.025 H7 #19 C10 #12 3.174 0.006 0.133 -0.127 0.000 3.599 0.028 H7 #19 H5 #17 2.685 -0.007 0.076 -0.083 0.000 2.970 0.022 H7 #19 H6 #18 2.282 0.241 0.478 -0.238 0.000 2.970 0.022 H8 #20 P1 #1 3.450 0.075 0.310 -0.236 0.000 4.087 0.039 H8 #20 C1 #3 3.236 0.034 0.172 -0.138 0.000 3.793 0.025 H8 #20 C2 #4 2.865 0.349 0.652 -0.303 0.000 3.793 0.025 H8 #20 C3 #5 3.736 -0.024 0.030 -0.054 0.000 3.793 0.025 H8 #20 C10 #12 3.749 -0.026 0.017 -0.043 0.000 3.599 0.028 H8 #20 H5 #17 2.284 0.237 0.474 -0.236 0.000 2.970 0.022 H8 #20 H6 #18 2.970 -0.022 0.022 -0.043 0.000 2.970 0.022 H9 #21 P2 #2 3.752 -0.022 0.114 -0.137 0.000 4.087 0.039 H9 #21 C1 #3 3.735 -0.024 0.030 -0.054 0.000 3.793 0.025 H9 #21 C7 #9 3.174 0.006 0.133 -0.127 0.000 3.599 0.028 H9 #21 H6 #18 2.882 -0.021 0.032 -0.052 0.000 2.970 0.022 H10 #22 P2 #2 3.450 0.075 0.310 -0.236 0.000 4.087 0.039 H10 #22 C1 #3 2.864 0.349 0.652 -0.303 0.000 3.793 0.025 H10 #22 C2 #4 3.236 0.034 0.172 -0.138 0.000 3.793 0.025 H10 #22 C6 #8 3.736 -0.024 0.030 -0.054 0.000 3.793 0.025 H10 #22 C7 #9 3.749 -0.026 0.017 -0.043 0.000 3.599 0.028 H11 #23 P1 #1 3.744 -0.021 0.118 -0.139 0.000 4.087 0.039 H11 #23 C1 #3 3.828 -0.024 0.022 -0.046 0.000 3.793 0.025 H11 #23 C2 #4 3.293 0.017 0.140 -0.123 0.000 3.793 0.025 H11 #23 C8 #10 3.776 -0.026 0.015 -0.041 0.000 3.599 0.028 H11 #23 H9 #21 2.685 -0.007 0.076 -0.083 0.000 2.970 0.022 H11 #23 H10 #22 2.284 0.238 0.474 -0.236 0.000 2.970 0.022 H12 #24 P1 #1 3.433 0.085 0.329 -0.243 0.000 4.087 0.039 H12 #24 C2 #4 3.762 -0.025 0.027 -0.052 0.000 3.793 0.025 H12 #24 C7 #9 3.106 0.026 0.172 -0.146 0.000 3.599 0.028 H12 #24 C8 #10 2.885 0.161 0.398 -0.236 0.000 3.599 0.028 H12 #24 H6 #18 2.846 -0.020 0.037 -0.057 0.000 2.970 0.022 H12 #24 H7 #19 2.882 -0.021 0.032 -0.052 0.000 2.970 0.022 H12 #24 H9 #21 2.282 0.241 0.478 -0.238 0.000 2.970 0.022 H12 #24 H10 #22 2.970 -0.022 0.022 -0.043 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,N-DIMETHYL-2-NITROSOANILINE 981051416 New Structure Name/Conformational Index: JAKJOU RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N1 #7 NC=C C7 #8 CR N2 #9 N=O O1 #10 O=N C8 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HNCC H8 #19 HC H9 #20 HC H10 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N1 #7 40 C7 #8 1 N2 #9 46 O1 #10 7 C8 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 28 H8 #19 5 H9 #20 5 H10 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 C7 #8 0.000 N2 #9 0.000 O1 #10 0.000 C8 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.100 C2 #2 0.302 C3 #3 -0.150 C4 #4 -0.143 C5 #5 -0.150 C6 #6 -0.150 N1 #7 -0.869 C7 #8 0.369 N2 #9 -0.140 O1 #10 -0.162 C8 #11 0.143 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.400 H8 #19 0.150 H9 #20 0.150 H10 #21 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 53.34610 Bond Stretching 2.77900 Angle Bending 3.23314 Out-of-Plane Bending -0.60813 Stretch-Bend 0.24705 Bond Torsion Rotatable Bonds 9.12605 Ring Bonds 0.27936 Total Torsion 9.40541 Nonbonded vdW Repulsion 43.71055 vdW Attraction -20.62070 Net vdW 23.08985 Electrostatic 15.19978 RMS gradient = 2.71E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.425 1.374 0.051 0.938 5.573 C1 #1 C6 #6 37 37 0 1.405 1.374 0.031 0.370 5.573 C1 #1 N1 #7 37 40 0 1.416 1.398 0.018 0.141 6.168 C2 #2 C3 #3 37 37 0 1.406 1.374 0.032 0.394 5.573 C2 #2 N2 #9 37 46 0 1.385 1.367 0.018 0.140 6.191 C3 #3 C4 #4 37 37 0 1.399 1.374 0.025 0.240 5.573 C3 #3 H8 #19 37 5 0 1.089 1.084 0.005 0.008 5.306 C4 #4 C5 #5 37 37 0 1.395 1.374 0.021 0.175 5.573 C4 #4 C8 #11 37 1 0 1.500 1.486 0.014 0.064 4.957 C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.261 5.573 C5 #5 H9 #20 37 5 0 1.088 1.084 0.004 0.008 5.306 C6 #6 H10 #21 37 5 0 1.086 1.084 0.002 0.002 5.306 N1 #7 C7 #8 40 1 0 1.453 1.446 0.007 0.016 4.922 N1 #7 H7 #18 40 28 0 1.023 1.018 0.005 0.010 6.576 C7 #8 H1 #12 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #8 H2 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #8 H3 #14 1 5 0 1.094 1.093 0.001 0.001 4.766 N2 #9 O1 #10 46 7 0 1.238 1.235 0.003 0.006 9.329 C8 #11 H4 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #11 H5 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #11 H6 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.7790 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 117.478 119.977 -2.499 0.093 0.669 C2 C1 #1 N1 37 37 40 0 121.019 121.633 -0.614 0.009 1.045 C6 C1 #1 N1 37 37 40 0 121.137 121.633 -0.496 0.006 1.045 C1 C2 #2 C3 37 37 37 0 120.237 119.977 0.260 0.001 0.669 C1 C2 #2 N2 37 37 46 0 122.586 120.038 2.548 0.140 0.999 C3 C2 #2 N2 37 37 46 0 117.166 120.038 -2.872 0.184 0.999 C2 C3 #3 C4 37 37 37 0 121.212 119.977 1.235 0.022 0.669 C2 C3 #3 H8 37 37 5 0 119.216 120.571 -1.355 0.023 0.563 C4 C3 #3 H8 37 37 5 0 119.572 120.571 -0.999 0.012 0.563 C3 C4 #4 C5 37 37 37 0 118.682 119.977 -1.295 0.025 0.669 C3 C4 #4 C8 37 37 1 0 120.562 120.419 0.143 0.000 0.803 C5 C4 #4 C8 37 37 1 0 120.668 120.419 0.249 0.001 0.803 C4 C5 #5 C6 37 37 37 0 120.709 119.977 0.732 0.008 0.669 C4 C5 #5 H9 37 37 5 0 120.303 120.571 -0.268 0.001 0.563 C6 C5 #5 H9 37 37 5 0 118.983 120.571 -1.588 0.031 0.563 C1 C6 #6 C5 37 37 37 0 121.598 119.977 1.621 0.038 0.669 C1 C6 #6 H10 37 37 5 0 120.778 120.571 0.207 0.001 0.563 C5 C6 #6 H10 37 37 5 0 117.616 120.571 -2.955 0.110 0.563 C1 N1 #7 C7 37 40 1 0 118.679 107.349 11.330 2.164 0.835 C1 N1 #7 H7 37 40 28 0 109.825 110.288 -0.463 0.003 0.662 C7 N1 #7 H7 1 40 28 0 111.868 112.374 -0.506 0.004 0.689 N1 C7 #8 H1 40 1 5 0 109.032 109.870 -0.838 0.011 0.719 N1 C7 #8 H2 40 1 5 0 111.484 109.870 1.614 0.041 0.719 N1 C7 #8 H3 40 1 5 0 111.513 109.870 1.643 0.042 0.719 H1 C7 #8 H2 5 1 5 0 107.759 108.836 -1.077 0.013 0.516 H1 C7 #8 H3 5 1 5 0 107.061 108.836 -1.775 0.036 0.516 H2 C7 #8 H3 5 1 5 0 109.817 108.836 0.981 0.011 0.516 C2 N2 #9 O1 37 46 7 0 112.459 110.569 1.890 0.117 1.519 C4 C8 #11 H4 37 1 5 0 110.871 109.491 1.380 0.026 0.627 C4 C8 #11 H5 37 1 5 0 110.895 109.491 1.404 0.027 0.627 C4 C8 #11 H6 37 1 5 0 110.011 109.491 0.520 0.004 0.627 H4 C8 #11 H5 5 1 5 0 107.230 108.836 -1.606 0.029 0.516 H4 C8 #11 H6 5 1 5 0 108.897 108.836 0.061 0.000 0.516 H5 C8 #11 H6 5 1 5 0 108.859 108.836 0.023 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 3.2331 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 117.478 -2.499 0.051 0.131 -0.411 C6 C1 #1 C2 37 37 37 0 117.478 -2.499 0.031 0.081 -0.411 C2 C1 #1 N1 37 37 40 0 121.019 -0.614 0.051 -0.034 0.429 N1 C1 #1 C2 40 37 37 0 121.019 -0.614 0.018 -0.025 0.901 C6 C1 #1 N1 37 37 40 0 121.137 -0.496 0.031 -0.017 0.429 N1 C1 #1 C6 40 37 37 0 121.137 -0.496 0.018 -0.020 0.901 C1 C2 #2 C3 37 37 37 0 120.237 0.260 0.051 -0.014 -0.411 C3 C2 #2 C1 37 37 37 0 120.237 0.260 0.032 -0.009 -0.411 C1 C2 #2 N2 37 37 46 0 122.586 2.548 0.051 0.098 0.300 N2 C2 #2 C1 46 37 37 0 122.586 2.548 0.018 0.035 0.300 C3 C2 #2 N2 37 37 46 0 117.166 -2.872 0.032 -0.070 0.300 N2 C2 #2 C3 46 37 37 0 117.166 -2.872 0.018 -0.039 0.300 C2 C3 #3 C4 37 37 37 0 121.212 1.235 0.032 -0.041 -0.411 C4 C3 #3 C2 37 37 37 0 121.212 1.235 0.025 -0.032 -0.411 C2 C3 #3 H8 37 37 5 0 119.216 -1.355 0.032 -0.028 0.250 H8 C3 #3 C2 5 37 37 0 119.216 -1.355 0.005 -0.004 0.279 C4 C3 #3 H8 37 37 5 0 119.572 -0.999 0.025 -0.016 0.250 H8 C3 #3 C4 5 37 37 0 119.572 -0.999 0.005 -0.003 0.279 C3 C4 #4 C5 37 37 37 0 118.682 -1.295 0.025 0.034 -0.411 C5 C4 #4 C3 37 37 37 0 118.682 -1.295 0.021 0.029 -0.411 C3 C4 #4 C8 37 37 1 0 120.562 0.143 0.025 0.003 0.311 C8 C4 #4 C3 1 37 37 0 120.562 0.143 0.014 0.002 0.485 C5 C4 #4 C8 37 37 1 0 120.668 0.249 0.021 0.004 0.311 C8 C4 #4 C5 1 37 37 0 120.668 0.249 0.014 0.004 0.485 C4 C5 #5 C6 37 37 37 0 120.709 0.732 0.021 -0.016 -0.411 C6 C5 #5 C4 37 37 37 0 120.709 0.732 0.026 -0.020 -0.411 C4 C5 #5 H9 37 37 5 0 120.303 -0.268 0.021 -0.004 0.250 H9 C5 #5 C4 5 37 37 0 120.303 -0.268 0.004 -0.001 0.279 C6 C5 #5 H9 37 37 5 0 118.983 -1.588 0.026 -0.026 0.250 H9 C5 #5 C6 5 37 37 0 118.983 -1.588 0.004 -0.005 0.279 C1 C6 #6 C5 37 37 37 0 121.598 1.621 0.031 -0.052 -0.411 C5 C6 #6 C1 37 37 37 0 121.598 1.621 0.026 -0.044 -0.411 C1 C6 #6 H10 37 37 5 0 120.778 0.207 0.031 0.004 0.250 H10 C6 #6 C1 5 37 37 0 120.778 0.207 0.002 0.000 0.279 C5 C6 #6 H10 37 37 5 0 117.616 -2.955 0.026 -0.049 0.250 H10 C6 #6 C5 5 37 37 0 117.616 -2.955 0.002 -0.004 0.279 C1 N1 #7 C7 37 40 1 0 118.679 11.330 0.018 0.305 0.590 C7 N1 #7 C1 1 40 37 0 118.679 11.330 0.007 0.029 0.153 C1 N1 #7 H7 37 40 28 0 109.825 -0.463 0.018 -0.009 0.423 H7 N1 #7 C1 28 40 37 0 109.825 -0.463 0.005 -0.001 0.186 C7 N1 #7 H7 1 40 28 0 111.868 -0.506 0.007 -0.002 0.238 H7 N1 #7 C7 28 40 1 0 111.868 -0.506 0.005 -0.001 0.091 N1 C7 #8 H1 40 1 5 0 109.032 -0.838 0.007 -0.005 0.335 H1 C7 #8 N1 5 1 40 0 109.032 -0.838 0.002 0.000 0.023 N1 C7 #8 H2 40 1 5 0 111.484 1.614 0.007 0.009 0.335 H2 C7 #8 N1 5 1 40 0 111.484 1.614 0.002 0.000 0.023 N1 C7 #8 H3 40 1 5 0 111.513 1.643 0.007 0.009 0.335 H3 C7 #8 N1 5 1 40 0 111.513 1.643 0.001 0.000 0.023 H1 C7 #8 H2 5 1 5 0 107.759 -1.077 0.002 -0.001 0.115 H2 C7 #8 H1 5 1 5 0 107.759 -1.077 0.002 -0.001 0.115 H1 C7 #8 H3 5 1 5 0 107.061 -1.775 0.002 -0.001 0.115 H3 C7 #8 H1 5 1 5 0 107.061 -1.775 0.001 -0.001 0.115 H2 C7 #8 H3 5 1 5 0 109.817 0.981 0.002 0.001 0.115 H3 C7 #8 H2 5 1 5 0 109.817 0.981 0.001 0.000 0.115 C2 N2 #9 O1 37 46 7 0 112.459 1.890 0.018 0.026 0.300 O1 N2 #9 C2 7 46 37 0 112.459 1.890 0.003 0.004 0.300 C4 C8 #11 H4 37 1 5 0 110.871 1.380 0.014 0.013 0.287 H4 C8 #11 C4 5 1 37 0 110.871 1.380 0.002 0.001 0.074 C4 C8 #11 H5 37 1 5 0 110.895 1.404 0.014 0.014 0.287 H5 C8 #11 C4 5 1 37 0 110.895 1.404 0.002 0.001 0.074 C4 C8 #11 H6 37 1 5 0 110.011 0.520 0.014 0.005 0.287 H6 C8 #11 C4 5 1 37 0 110.011 0.520 0.001 0.000 0.074 H4 C8 #11 H5 5 1 5 0 107.230 -1.606 0.002 -0.001 0.115 H5 C8 #11 H4 5 1 5 0 107.230 -1.606 0.002 -0.001 0.115 H4 C8 #11 H6 5 1 5 0 108.897 0.061 0.002 0.000 0.115 H6 C8 #11 H4 5 1 5 0 108.897 0.061 0.001 0.000 0.115 H5 C8 #11 H6 5 1 5 0 108.859 0.023 0.002 0.000 0.115 H6 C8 #11 H5 5 1 5 0 108.859 0.023 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2470 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N1 #7 37 37 37 40 5.885 0.035 0.046 C2 C1 N1 C6 #6 37 37 40 37 -6.093 0.037 0.046 C6 C1 N1 C2 #2 37 37 40 37 6.101 0.038 0.046 C1 C2 C3 N2 #9 37 37 37 46 -1.015 0.001 0.035 C1 C2 N2 C3 #3 37 37 46 37 1.040 0.001 0.035 C3 C2 N2 C1 #1 37 37 46 37 -0.985 0.001 0.035 C2 C3 C4 H8 #19 37 37 37 5 0.000 0.000 0.015 C2 C3 H8 C4 #4 37 37 5 37 0.000 0.000 0.015 C4 C3 H8 C2 #2 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 C8 #11 37 37 37 1 -2.924 0.007 0.040 C3 C4 C8 C5 #5 37 37 1 37 2.979 0.008 0.040 C5 C4 C8 C3 #3 37 37 1 37 -2.983 0.008 0.040 C4 C5 C6 H9 #20 37 37 37 5 -0.709 0.000 0.015 C4 C5 H9 C6 #6 37 37 5 37 0.706 0.000 0.015 C6 C5 H9 C4 #4 37 37 5 37 -0.697 0.000 0.015 C1 C6 C5 H10 #21 37 37 37 5 0.923 0.000 0.015 C1 C6 H10 C5 #5 37 37 5 37 -0.915 0.000 0.015 C5 C6 H10 C1 #1 37 37 5 37 0.887 0.000 0.015 C1 N1 C7 H7 #18 37 40 1 28 -45.733 -0.275 -0.006 C1 N1 H7 C7 #8 37 40 28 1 41.899 -0.231 -0.006 C7 N1 H7 C1 #1 1 40 28 37 -42.606 -0.239 -0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6081 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 -0.085 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H8 37 37 37 5 0 179.897 0.000 0.000 7.000 0.000 C1 C2 #2 N2 #9 O1 37 37 46 7 0 61.286 1.385 0.000 1.800 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.926 0.002 0.000 7.000 0.000 C1 C6 #6 C5 #5 H9 37 37 37 5 0 179.885 0.000 0.000 7.000 0.000 C1 N1 #7 C7 #8 H1 37 40 1 5 0 170.690 0.019 0.000 0.000 0.329 C1 N1 #7 C7 #8 H2 37 40 1 5 0 51.841 0.015 0.000 0.000 0.329 C1 N1 #7 C7 #8 H3 37 40 1 5 0 -71.303 0.028 0.000 0.000 0.329 C2 C1 #1 C6 #6 C5 37 37 37 37 0 2.892 0.018 0.000 7.000 0.000 C2 C1 #1 C6 #6 H10 37 37 37 5 0 -176.034 0.033 0.000 7.000 0.000 C2 C1 #1 N1 #7 C7 37 37 40 1 0 -154.435 0.950 0.000 4.336 0.370 C2 C1 #1 N1 #7 H7 37 37 40 28 0 -24.006 3.314 0.715 2.628 3.355 C2 C3 #3 C4 #4 C5 37 37 37 37 0 2.104 0.009 0.000 7.000 0.000 C2 C3 #3 C4 #4 C8 37 37 37 1 0 178.708 0.004 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -2.377 0.012 0.000 7.000 0.000 C3 C2 #2 C1 #1 N1 37 37 37 40 0 -175.505 0.043 0.000 7.000 0.000 C3 C2 #2 N2 #9 O1 37 37 46 7 0 -119.883 1.353 0.000 1.800 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -1.615 0.006 0.000 7.000 0.000 C3 C4 #4 C5 #5 H9 37 37 37 5 0 177.564 0.013 0.000 7.000 0.000 C3 C4 #4 C8 #11 H4 37 37 1 5 0 32.900 0.042 0.000 -0.420 0.391 C3 C4 #4 C8 #11 H5 37 37 1 5 0 151.905 0.083 0.000 -0.420 0.391 C3 C4 #4 C8 #11 H6 37 37 1 5 0 -87.613 -0.248 0.000 -0.420 0.391 C4 C3 #3 C2 #2 N2 37 37 37 46 0 -178.945 0.002 0.000 7.000 0.000 C4 C5 #5 C6 #6 H10 37 37 37 5 0 178.033 0.008 0.000 7.000 0.000 C5 C4 #4 C3 #3 H8 37 37 37 5 0 -177.878 0.010 0.000 7.000 0.000 C5 C4 #4 C8 #11 H4 37 37 1 5 0 -150.564 0.088 0.000 -0.420 0.391 C5 C4 #4 C8 #11 H5 37 37 1 5 0 -31.559 0.065 0.000 -0.420 0.391 C5 C4 #4 C8 #11 H6 37 37 1 5 0 88.922 -0.235 0.000 -0.420 0.391 C5 C6 #6 C1 #1 N1 37 37 37 40 0 176.012 0.034 0.000 7.000 0.000 C6 C1 #1 C2 #2 N2 37 37 37 46 0 176.419 0.027 0.000 7.000 0.000 C6 C1 #1 N1 #7 C7 37 37 40 1 0 32.688 1.424 0.000 4.336 0.370 C6 C1 #1 N1 #7 H7 37 37 40 28 0 163.118 0.851 0.715 2.628 3.355 C6 C5 #5 C4 #4 C8 37 37 37 1 0 -178.214 0.007 0.000 7.000 0.000 N1 C1 #1 C2 #2 N2 40 37 37 46 0 3.290 0.023 0.000 7.000 0.000 N1 C1 #1 C6 #6 H10 40 37 37 5 0 -2.914 0.018 0.000 7.000 0.000 N2 C2 #2 C3 #3 H8 46 37 37 5 0 1.037 0.002 0.000 7.000 0.000 C8 C4 #4 C3 #3 H8 1 37 37 5 0 -1.274 0.003 0.000 7.000 0.000 C8 C4 #4 C5 #5 H9 1 37 37 5 0 0.965 0.002 0.000 7.000 0.000 H1 C7 #8 N1 #7 H7 5 1 40 28 0 41.189 0.003 0.000 -0.097 0.203 H2 C7 #8 N1 #7 H7 5 1 40 28 0 -77.660 -0.052 0.000 -0.097 0.203 H3 C7 #8 N1 #7 H7 5 1 40 28 0 159.196 0.042 0.000 -0.097 0.203 H9 C5 #5 C6 #6 H10 5 37 37 5 0 -1.157 0.003 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.4054 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 47.416 23.090 43.711 -20.621 15.200 9.126 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.849 3.272 4.911 -1.639 -1.233 4.193 0.068 C5 #5 C2 #2 2.798 3.916 5.754 -1.838 -3.961 4.193 0.068 C6 #6 C3 #3 2.782 4.137 6.043 -1.906 1.979 4.193 0.068 N1 #7 C3 #3 3.753 -0.045 0.180 -0.225 8.537 4.055 0.068 N1 #7 C4 #4 4.263 -0.062 0.036 -0.098 9.602 4.055 0.068 N1 #7 C5 #5 3.744 -0.044 0.185 -0.228 8.557 4.055 0.068 C7 #8 C2 #2 3.746 -0.039 0.191 -0.230 7.313 4.075 0.067 C7 #8 C5 #5 4.310 -0.060 0.032 -0.092 -4.217 4.075 0.067 C7 #8 C6 #6 2.925 1.776 2.910 -1.134 -4.635 4.075 0.067 N2 #9 C4 #4 3.679 0.016 0.333 -0.318 1.344 4.174 0.070 N2 #9 C5 #5 4.181 -0.070 0.068 -0.138 1.651 4.174 0.070 N2 #9 C6 #6 3.711 0.000 0.301 -0.301 1.393 4.174 0.070 N2 #9 N1 #7 2.902 1.833 3.018 -1.186 10.281 4.032 0.071 N2 #9 C7 #8 4.273 -0.063 0.035 -0.098 -3.975 4.053 0.069 O1 #10 C1 #1 2.885 1.191 2.070 -0.879 -1.373 3.916 0.061 O1 #10 C3 #3 3.248 0.178 0.589 -0.410 1.833 3.916 0.061 O1 #10 C4 #4 4.460 -0.041 0.011 -0.052 1.710 3.916 0.061 O1 #10 C6 #6 4.199 -0.052 0.025 -0.077 1.897 3.916 0.061 O1 #10 N1 #7 2.970 0.424 1.023 -0.600 15.462 3.717 0.070 O1 #10 C7 #8 4.117 -0.052 0.020 -0.072 -4.760 3.747 0.067 C8 #11 C1 #1 4.348 -0.058 0.029 -0.087 1.083 4.075 0.067 C8 #11 C2 #2 3.818 -0.052 0.151 -0.204 2.791 4.075 0.067 C8 #11 C6 #6 3.806 -0.050 0.157 -0.208 -1.390 4.075 0.067 H1 #12 C1 #1 3.369 0.001 0.107 -0.106 0.000 3.793 0.025 H1 #12 C6 #6 3.993 -0.022 0.013 -0.035 0.000 3.793 0.025 H2 #13 C1 #1 2.727 0.645 1.059 -0.415 0.000 3.793 0.025 H2 #13 C2 #2 3.930 -0.023 0.016 -0.039 0.000 3.793 0.025 H2 #13 C6 #6 3.016 0.162 0.380 -0.218 0.000 3.793 0.025 H3 #14 C1 #1 2.862 0.354 0.659 -0.305 0.000 3.793 0.025 H3 #14 C6 #6 2.870 0.341 0.640 -0.299 0.000 3.793 0.025 H4 #15 C2 #2 4.065 -0.021 0.010 -0.031 0.000 3.793 0.025 H4 #15 C3 #3 2.682 0.778 1.239 -0.461 0.000 3.793 0.025 H4 #15 C5 #5 3.375 0.000 0.105 -0.105 0.000 3.793 0.025 H5 #16 C3 #3 3.382 -0.002 0.102 -0.104 0.000 3.793 0.025 H5 #16 C5 #5 2.677 0.796 1.263 -0.467 0.000 3.793 0.025 H5 #16 C6 #6 4.056 -0.021 0.010 -0.032 0.000 3.793 0.025 H6 #17 C3 #3 3.015 0.163 0.381 -0.218 0.000 3.793 0.025 H6 #17 C5 #5 3.023 0.156 0.370 -0.214 0.000 3.793 0.025 H7 #18 C2 #2 2.551 0.492 0.897 -0.405 11.568 3.403 0.031 H7 #18 C6 #6 3.284 -0.030 0.049 -0.079 -4.482 3.403 0.031 H7 #18 N2 #9 2.481 0.682 1.171 -0.489 -7.359 3.384 0.033 H7 #18 O1 #10 2.242 -0.011 0.056 -0.067 -9.378 2.443 0.019 H7 #18 H1 #12 2.301 0.072 0.220 -0.149 0.000 2.792 0.021 H7 #18 H2 #13 2.553 -0.011 0.065 -0.076 0.000 2.792 0.021 H7 #18 H3 #14 2.956 -0.019 0.010 -0.029 0.000 2.792 0.021 H8 #19 C1 #1 3.436 -0.009 0.084 -0.094 1.072 3.793 0.025 H8 #19 C5 #5 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H8 #19 C6 #6 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H8 #19 N2 #9 2.586 1.117 1.702 -0.585 -1.987 3.763 0.026 H8 #19 O1 #10 3.463 -0.033 0.018 -0.051 -2.294 3.280 0.036 H8 #19 C8 #11 2.721 0.393 0.737 -0.344 1.935 3.599 0.028 H8 #19 H4 #15 2.488 0.050 0.187 -0.136 0.000 2.970 0.022 H8 #19 H6 #17 3.116 -0.020 0.012 -0.031 0.000 2.970 0.022 H9 #20 C1 #1 3.423 -0.007 0.089 -0.096 1.076 3.793 0.025 H9 #20 C2 #2 3.886 -0.024 0.018 -0.042 3.822 3.793 0.025 H9 #20 C3 #3 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H9 #20 C8 #11 2.732 0.372 0.707 -0.335 1.927 3.599 0.028 H9 #20 H5 #16 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 H9 #20 H6 #17 3.142 -0.019 0.010 -0.030 0.000 2.970 0.022 H10 #21 C2 #2 3.417 -0.007 0.090 -0.097 3.254 3.793 0.025 H10 #21 C3 #3 3.867 -0.024 0.019 -0.043 -1.908 3.793 0.025 H10 #21 C4 #4 3.394 -0.003 0.098 -0.101 -1.557 3.793 0.025 H10 #21 N1 #7 2.708 0.387 0.738 -0.351 -11.771 3.563 0.030 H10 #21 C7 #8 2.650 0.553 0.960 -0.407 6.810 3.599 0.028 H10 #21 H2 #13 2.758 -0.015 0.055 -0.070 0.000 2.970 0.022 H10 #21 H3 #14 2.243 0.307 0.573 -0.266 0.000 2.970 0.022 H10 #21 H9 #20 2.431 0.084 0.242 -0.158 2.259 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: S-BENZYLTHIURONIUM ADAMANTANETHIOSULFINATE 981051416 New Structure Name/Conformational Index: JALSOE RING 1 HAS 3 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SSOM S2 #2 SSMO O1 #3 OSMS C1 #4 CR C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 CR H4 #14 HC H5 #15 HC H7 #16 HC H8 #17 HC H9 #18 HC H10 #19 HC H11 #20 HC H12 #21 HC H13 #22 HC H14 #23 HC H15 #24 HC H16 #25 HC H17 #26 HC H18 #27 HC H19 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 73 S2 #2 72 O1 #3 32 C1 #4 1 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 1 H4 #14 5 H5 #15 5 H7 #16 5 H8 #17 5 H9 #18 5 H10 #19 5 H11 #20 5 H12 #21 5 H13 #22 5 H14 #23 5 H15 #24 5 H16 #25 5 H17 #26 5 H18 #27 5 H19 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 -0.500 O1 #3 -0.500 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 H4 #14 0.000 H5 #15 0.000 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.000 H16 #25 0.000 H17 #26 0.000 H18 #27 0.000 H19 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.212 S2 #2 -0.700 O1 #3 -0.600 C1 #4 0.088 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 H4 #14 0.000 H5 #15 0.000 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.000 H16 #25 0.000 H17 #26 0.000 H18 #27 0.000 H19 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 36.00394 Bond Stretching 3.83130 Angle Bending 5.17155 Out-of-Plane Bending 0.00000 Stretch-Bend 0.45292 Bond Torsion Rotatable Bonds 0.00602 Ring Bonds -0.51446 Total Torsion -0.50844 Nonbonded vdW Repulsion 65.90983 vdW Attraction -38.85322 Net vdW 27.05661 Electrostatic 0.00000 RMS gradient = 2.06E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 S2 #2 73 72 0 2.043 2.035 0.008 0.013 2.628 S1 #1 O1 #3 73 32 0 1.511 1.510 0.001 0.000 8.427 S1 #1 C1 #4 73 1 0 1.859 1.839 0.020 0.075 2.608 C1 #4 C2 #5 1 1 0 1.551 1.508 0.043 0.529 4.258 C1 #4 C6 #9 1 1 0 1.543 1.508 0.035 0.343 4.258 C1 #4 C7 #10 1 1 0 1.540 1.508 0.032 0.288 4.258 C2 #5 C3 #6 1 1 0 1.540 1.508 0.032 0.286 4.258 C2 #5 H4 #14 1 5 0 1.099 1.093 0.006 0.010 4.766 C2 #5 H5 #15 1 5 0 1.098 1.093 0.005 0.009 4.766 C3 #6 C4 #7 1 1 0 1.537 1.508 0.029 0.237 4.258 C3 #6 C9 #12 1 1 0 1.538 1.508 0.030 0.255 4.258 C3 #6 H7 #16 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #7 C5 #8 1 1 0 1.537 1.508 0.029 0.240 4.258 C4 #7 H8 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #7 H9 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #8 C6 #9 1 1 0 1.541 1.508 0.033 0.321 4.258 C5 #8 C10 #13 1 1 0 1.540 1.508 0.032 0.286 4.258 C5 #8 H10 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #9 H11 #20 1 5 0 1.098 1.093 0.005 0.009 4.766 C6 #9 H12 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 C8 #11 1 1 0 1.542 1.508 0.034 0.337 4.258 C7 #10 H13 #22 1 5 0 1.098 1.093 0.005 0.007 4.766 C7 #10 H14 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #11 C9 #12 1 1 0 1.538 1.508 0.030 0.257 4.258 C8 #11 C10 #13 1 1 0 1.540 1.508 0.032 0.286 4.258 C8 #11 H15 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 H16 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #12 H17 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #13 H18 #27 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #13 H19 #28 1 5 0 1.097 1.093 0.004 0.005 4.766 TOTAL BOND STRAIN ENERGY = 3.8313 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 S1 #1 O1 72 73 32 0 114.712 115.134 -0.422 0.005 1.326 S2 S1 #1 C1 72 73 1 0 104.085 96.166 7.919 1.923 1.481 O1 S1 #1 C1 32 73 1 0 102.122 100.180 1.942 0.130 1.590 S1 C1 #4 C2 73 1 1 0 106.460 104.658 1.802 0.082 1.160 S1 C1 #4 C6 73 1 1 0 110.390 104.658 5.732 0.802 1.160 S1 C1 #4 C7 73 1 1 0 112.089 104.658 7.431 1.331 1.160 C2 C1 #4 C6 1 1 1 0 108.102 109.608 -1.506 0.043 0.851 C2 C1 #4 C7 1 1 1 0 108.916 109.608 -0.692 0.009 0.851 C6 C1 #4 C7 1 1 1 0 110.704 109.608 1.096 0.022 0.851 C1 C2 #5 C3 1 1 1 0 110.114 109.608 0.506 0.005 0.851 C1 C2 #5 H4 1 1 5 0 110.874 110.549 0.325 0.001 0.636 C1 C2 #5 H5 1 1 5 0 111.221 110.549 0.672 0.006 0.636 C3 C2 #5 H4 1 1 5 0 109.342 110.549 -1.207 0.020 0.636 C3 C2 #5 H5 1 1 5 0 108.728 110.549 -1.821 0.047 0.636 H4 C2 #5 H5 5 1 5 0 106.467 108.836 -2.369 0.065 0.516 C2 C3 #6 C4 1 1 1 0 109.161 109.608 -0.447 0.004 0.851 C2 C3 #6 C9 1 1 1 0 109.104 109.608 -0.504 0.005 0.851 C2 C3 #6 H7 1 1 5 0 109.750 110.549 -0.799 0.009 0.636 C4 C3 #6 C9 1 1 1 0 109.343 109.608 -0.265 0.001 0.851 C4 C3 #6 H7 1 1 5 0 109.725 110.549 -0.824 0.010 0.636 C9 C3 #6 H7 1 1 5 0 109.742 110.549 -0.807 0.009 0.636 C3 C4 #7 C5 1 1 1 0 109.937 109.608 0.329 0.002 0.851 C3 C4 #7 H8 1 1 5 0 109.997 110.549 -0.552 0.004 0.636 C3 C4 #7 H9 1 1 5 0 109.999 110.549 -0.550 0.004 0.636 C5 C4 #7 H8 1 1 5 0 109.998 110.549 -0.551 0.004 0.636 C5 C4 #7 H9 1 1 5 0 109.983 110.549 -0.566 0.004 0.636 H8 C4 #7 H9 5 1 5 0 106.880 108.836 -1.956 0.044 0.516 C4 C5 #8 C6 1 1 1 0 109.312 109.608 -0.296 0.002 0.851 C4 C5 #8 C10 1 1 1 0 109.250 109.608 -0.358 0.002 0.851 C4 C5 #8 H10 1 1 5 0 109.679 110.549 -0.870 0.011 0.636 C6 C5 #8 C10 1 1 1 0 109.206 109.608 -0.402 0.003 0.851 C6 C5 #8 H10 1 1 5 0 109.660 110.549 -0.889 0.011 0.636 C10 C5 #8 H10 1 1 5 0 109.718 110.549 -0.831 0.010 0.636 C1 C6 #9 C5 1 1 1 0 109.685 109.608 0.077 0.000 0.851 C1 C6 #9 H11 1 1 5 0 110.976 110.549 0.427 0.003 0.636 C1 C6 #9 H12 1 1 5 0 111.840 110.549 1.291 0.023 0.636 C5 C6 #9 H11 1 1 5 0 109.599 110.549 -0.950 0.013 0.636 C5 C6 #9 H12 1 1 5 0 108.085 110.549 -2.464 0.086 0.636 H11 C6 #9 H12 5 1 5 0 106.562 108.836 -2.274 0.059 0.516 C1 C7 #10 C8 1 1 1 0 109.462 109.608 -0.146 0.000 0.851 C1 C7 #10 H13 1 1 5 0 111.234 110.549 0.685 0.007 0.636 C1 C7 #10 H14 1 1 5 0 111.779 110.549 1.230 0.021 0.636 C8 C7 #10 H13 1 1 5 0 109.318 110.549 -1.231 0.021 0.636 C8 C7 #10 H14 1 1 5 0 108.390 110.549 -2.159 0.066 0.636 H13 C7 #10 H14 5 1 5 0 106.566 108.836 -2.270 0.059 0.516 C7 C8 #11 C9 1 1 1 0 109.349 109.608 -0.259 0.001 0.851 C7 C8 #11 C10 1 1 1 0 109.295 109.608 -0.313 0.002 0.851 C7 C8 #11 H15 1 1 5 0 109.615 110.549 -0.934 0.012 0.636 C9 C8 #11 C10 1 1 1 0 109.172 109.608 -0.436 0.004 0.851 C9 C8 #11 H15 1 1 5 0 109.681 110.549 -0.868 0.011 0.636 C10 C8 #11 H15 1 1 5 0 109.714 110.549 -0.835 0.010 0.636 C3 C9 #12 C8 1 1 1 0 110.068 109.608 0.460 0.004 0.851 C3 C9 #12 H16 1 1 5 0 109.987 110.549 -0.562 0.004 0.636 C3 C9 #12 H17 1 1 5 0 109.944 110.549 -0.605 0.005 0.636 C8 C9 #12 H16 1 1 5 0 109.967 110.549 -0.582 0.005 0.636 C8 C9 #12 H17 1 1 5 0 109.951 110.549 -0.598 0.005 0.636 H16 C9 #12 H17 5 1 5 0 106.872 108.836 -1.964 0.044 0.516 C5 C10 #13 C8 1 1 1 0 110.275 109.608 0.667 0.008 0.851 C5 C10 #13 H18 1 1 5 0 109.865 110.549 -0.684 0.007 0.636 C5 C10 #13 H19 1 1 5 0 109.967 110.549 -0.582 0.005 0.636 C8 C10 #13 H18 1 1 5 0 109.863 110.549 -0.686 0.007 0.636 C8 C10 #13 H19 1 1 5 0 109.951 110.549 -0.598 0.005 0.636 H18 C10 #13 H19 5 1 5 0 106.861 108.836 -1.975 0.045 0.516 TOTAL ANGLE STRAIN ENERGY = 5.1716 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 S1 #1 O1 72 73 32 0 114.712 -0.422 0.008 -0.002 0.250 O1 S1 #1 S2 32 73 72 0 114.712 -0.422 0.001 0.000 0.250 S2 S1 #1 C1 72 73 1 0 104.085 7.919 0.008 0.041 0.250 C1 S1 #1 S2 1 73 72 0 104.085 7.919 0.020 0.101 0.250 O1 S1 #1 C1 32 73 1 0 102.122 1.942 0.001 0.001 0.300 C1 S1 #1 O1 1 73 32 0 102.122 1.942 0.020 0.030 0.300 S1 C1 #4 C2 73 1 1 0 106.460 1.802 0.020 0.046 0.500 C2 C1 #4 S1 1 1 73 0 106.460 1.802 0.043 0.059 0.300 S1 C1 #4 C6 73 1 1 0 110.390 5.732 0.020 0.146 0.500 C6 C1 #4 S1 1 1 73 0 110.390 5.732 0.035 0.150 0.300 S1 C1 #4 C7 73 1 1 0 112.089 7.431 0.020 0.190 0.500 C7 C1 #4 S1 1 1 73 0 112.089 7.431 0.032 0.177 0.300 C2 C1 #4 C6 1 1 1 0 108.102 -1.506 0.043 -0.034 0.206 C6 C1 #4 C2 1 1 1 0 108.102 -1.506 0.035 -0.027 0.206 C2 C1 #4 C7 1 1 1 0 108.916 -0.692 0.043 -0.016 0.206 C7 C1 #4 C2 1 1 1 0 108.916 -0.692 0.032 -0.011 0.206 C6 C1 #4 C7 1 1 1 0 110.704 1.096 0.035 0.020 0.206 C7 C1 #4 C6 1 1 1 0 110.704 1.096 0.032 0.018 0.206 C1 C2 #5 C3 1 1 1 0 110.114 0.506 0.043 0.011 0.206 C3 C2 #5 C1 1 1 1 0 110.114 0.506 0.032 0.008 0.206 C1 C2 #5 H4 1 1 5 0 110.874 0.325 0.043 0.008 0.227 H4 C2 #5 C1 5 1 1 0 110.874 0.325 0.006 0.000 0.070 C1 C2 #5 H5 1 1 5 0 111.221 0.672 0.043 0.017 0.227 H5 C2 #5 C1 5 1 1 0 111.221 0.672 0.005 0.001 0.070 C3 C2 #5 H4 1 1 5 0 109.342 -1.207 0.032 -0.022 0.227 H4 C2 #5 C3 5 1 1 0 109.342 -1.207 0.006 -0.001 0.070 C3 C2 #5 H5 1 1 5 0 108.728 -1.821 0.032 -0.033 0.227 H5 C2 #5 C3 5 1 1 0 108.728 -1.821 0.005 -0.002 0.070 H4 C2 #5 H5 5 1 5 0 106.467 -2.369 0.006 -0.004 0.115 H5 C2 #5 H4 5 1 5 0 106.467 -2.369 0.005 -0.003 0.115 C2 C3 #6 C4 1 1 1 0 109.161 -0.447 0.032 -0.007 0.206 C4 C3 #6 C2 1 1 1 0 109.161 -0.447 0.029 -0.007 0.206 C2 C3 #6 C9 1 1 1 0 109.104 -0.504 0.032 -0.008 0.206 C9 C3 #6 C2 1 1 1 0 109.104 -0.504 0.030 -0.008 0.206 C2 C3 #6 H7 1 1 5 0 109.750 -0.799 0.032 -0.014 0.227 H7 C3 #6 C2 5 1 1 0 109.750 -0.799 0.003 0.000 0.070 C4 C3 #6 C9 1 1 1 0 109.343 -0.265 0.029 -0.004 0.206 C9 C3 #6 C4 1 1 1 0 109.343 -0.265 0.030 -0.004 0.206 C4 C3 #6 H7 1 1 5 0 109.725 -0.824 0.029 -0.013 0.227 H7 C3 #6 C4 5 1 1 0 109.725 -0.824 0.003 0.000 0.070 C9 C3 #6 H7 1 1 5 0 109.742 -0.807 0.030 -0.014 0.227 H7 C3 #6 C9 5 1 1 0 109.742 -0.807 0.003 0.000 0.070 C3 C4 #7 C5 1 1 1 0 109.937 0.329 0.029 0.005 0.206 C5 C4 #7 C3 1 1 1 0 109.937 0.329 0.029 0.005 0.206 C3 C4 #7 H8 1 1 5 0 109.997 -0.552 0.029 -0.009 0.227 H8 C4 #7 C3 5 1 1 0 109.997 -0.552 0.004 0.000 0.070 C3 C4 #7 H9 1 1 5 0 109.999 -0.550 0.029 -0.009 0.227 H9 C4 #7 C3 5 1 1 0 109.999 -0.550 0.004 0.000 0.070 C5 C4 #7 H8 1 1 5 0 109.998 -0.551 0.029 -0.009 0.227 H8 C4 #7 C5 5 1 1 0 109.998 -0.551 0.004 0.000 0.070 C5 C4 #7 H9 1 1 5 0 109.983 -0.566 0.029 -0.009 0.227 H9 C4 #7 C5 5 1 1 0 109.983 -0.566 0.004 0.000 0.070 H8 C4 #7 H9 5 1 5 0 106.880 -1.956 0.004 -0.002 0.115 H9 C4 #7 H8 5 1 5 0 106.880 -1.956 0.004 -0.002 0.115 C4 C5 #8 C6 1 1 1 0 109.312 -0.296 0.029 -0.004 0.206 C6 C5 #8 C4 1 1 1 0 109.312 -0.296 0.033 -0.005 0.206 C4 C5 #8 C10 1 1 1 0 109.250 -0.358 0.029 -0.005 0.206 C10 C5 #8 C4 1 1 1 0 109.250 -0.358 0.032 -0.006 0.206 C4 C5 #8 H10 1 1 5 0 109.679 -0.870 0.029 -0.014 0.227 H10 C5 #8 C4 5 1 1 0 109.679 -0.870 0.003 0.000 0.070 C6 C5 #8 C10 1 1 1 0 109.206 -0.402 0.033 -0.007 0.206 C10 C5 #8 C6 1 1 1 0 109.206 -0.402 0.032 -0.007 0.206 C6 C5 #8 H10 1 1 5 0 109.660 -0.889 0.033 -0.017 0.227 H10 C5 #8 C6 5 1 1 0 109.660 -0.889 0.003 0.000 0.070 C10 C5 #8 H10 1 1 5 0 109.718 -0.831 0.032 -0.015 0.227 H10 C5 #8 C10 5 1 1 0 109.718 -0.831 0.003 0.000 0.070 C1 C6 #9 C5 1 1 1 0 109.685 0.077 0.035 0.001 0.206 C5 C6 #9 C1 1 1 1 0 109.685 0.077 0.033 0.001 0.206 C1 C6 #9 H11 1 1 5 0 110.976 0.427 0.035 0.008 0.227 H11 C6 #9 C1 5 1 1 0 110.976 0.427 0.005 0.000 0.070 C1 C6 #9 H12 1 1 5 0 111.840 1.291 0.035 0.025 0.227 H12 C6 #9 C1 5 1 1 0 111.840 1.291 0.003 0.001 0.070 C5 C6 #9 H11 1 1 5 0 109.599 -0.950 0.033 -0.018 0.227 H11 C6 #9 C5 5 1 1 0 109.599 -0.950 0.005 -0.001 0.070 C5 C6 #9 H12 1 1 5 0 108.085 -2.464 0.033 -0.047 0.227 H12 C6 #9 C5 5 1 1 0 108.085 -2.464 0.003 -0.001 0.070 H11 C6 #9 H12 5 1 5 0 106.562 -2.274 0.005 -0.003 0.115 H12 C6 #9 H11 5 1 5 0 106.562 -2.274 0.003 -0.002 0.115 C1 C7 #10 C8 1 1 1 0 109.462 -0.146 0.032 -0.002 0.206 C8 C7 #10 C1 1 1 1 0 109.462 -0.146 0.034 -0.003 0.206 C1 C7 #10 H13 1 1 5 0 111.234 0.685 0.032 0.012 0.227 H13 C7 #10 C1 5 1 1 0 111.234 0.685 0.005 0.001 0.070 C1 C7 #10 H14 1 1 5 0 111.779 1.230 0.032 0.022 0.227 H14 C7 #10 C1 5 1 1 0 111.779 1.230 0.003 0.001 0.070 C8 C7 #10 H13 1 1 5 0 109.318 -1.231 0.034 -0.024 0.227 H13 C7 #10 C8 5 1 1 0 109.318 -1.231 0.005 -0.001 0.070 C8 C7 #10 H14 1 1 5 0 108.390 -2.159 0.034 -0.042 0.227 H14 C7 #10 C8 5 1 1 0 108.390 -2.159 0.003 -0.001 0.070 H13 C7 #10 H14 5 1 5 0 106.566 -2.270 0.005 -0.003 0.115 H14 C7 #10 H13 5 1 5 0 106.566 -2.270 0.003 -0.002 0.115 C7 C8 #11 C9 1 1 1 0 109.349 -0.259 0.034 -0.005 0.206 C9 C8 #11 C7 1 1 1 0 109.349 -0.259 0.030 -0.004 0.206 C7 C8 #11 C10 1 1 1 0 109.295 -0.313 0.034 -0.006 0.206 C10 C8 #11 C7 1 1 1 0 109.295 -0.313 0.032 -0.005 0.206 C7 C8 #11 H15 1 1 5 0 109.615 -0.934 0.034 -0.018 0.227 H15 C8 #11 C7 5 1 1 0 109.615 -0.934 0.003 0.000 0.070 C9 C8 #11 C10 1 1 1 0 109.172 -0.436 0.030 -0.007 0.206 C10 C8 #11 C9 1 1 1 0 109.172 -0.436 0.032 -0.007 0.206 C9 C8 #11 H15 1 1 5 0 109.681 -0.868 0.030 -0.015 0.227 H15 C8 #11 C9 5 1 1 0 109.681 -0.868 0.003 0.000 0.070 C10 C8 #11 H15 1 1 5 0 109.714 -0.835 0.032 -0.015 0.227 H15 C8 #11 C10 5 1 1 0 109.714 -0.835 0.003 0.000 0.070 C3 C9 #12 C8 1 1 1 0 110.068 0.460 0.030 0.007 0.206 C8 C9 #12 C3 1 1 1 0 110.068 0.460 0.030 0.007 0.206 C3 C9 #12 H16 1 1 5 0 109.987 -0.562 0.030 -0.010 0.227 H16 C9 #12 C3 5 1 1 0 109.987 -0.562 0.004 0.000 0.070 C3 C9 #12 H17 1 1 5 0 109.944 -0.605 0.030 -0.010 0.227 H17 C9 #12 C3 5 1 1 0 109.944 -0.605 0.004 0.000 0.070 C8 C9 #12 H16 1 1 5 0 109.967 -0.582 0.030 -0.010 0.227 H16 C9 #12 C8 5 1 1 0 109.967 -0.582 0.004 0.000 0.070 C8 C9 #12 H17 1 1 5 0 109.951 -0.598 0.030 -0.010 0.227 H17 C9 #12 C8 5 1 1 0 109.951 -0.598 0.004 0.000 0.070 H16 C9 #12 H17 5 1 5 0 106.872 -1.964 0.004 -0.002 0.115 H17 C9 #12 H16 5 1 5 0 106.872 -1.964 0.004 -0.002 0.115 C5 C10 #13 C8 1 1 1 0 110.275 0.667 0.032 0.011 0.206 C8 C10 #13 C5 1 1 1 0 110.275 0.667 0.032 0.011 0.206 C5 C10 #13 H18 1 1 5 0 109.865 -0.684 0.032 -0.012 0.227 H18 C10 #13 C5 5 1 1 0 109.865 -0.684 0.004 0.000 0.070 C5 C10 #13 H19 1 1 5 0 109.967 -0.582 0.032 -0.010 0.227 H19 C10 #13 C5 5 1 1 0 109.967 -0.582 0.004 0.000 0.070 C8 C10 #13 H18 1 1 5 0 109.863 -0.686 0.032 -0.012 0.227 H18 C10 #13 C8 5 1 1 0 109.863 -0.686 0.004 0.000 0.070 C8 C10 #13 H19 1 1 5 0 109.951 -0.598 0.032 -0.011 0.227 H19 C10 #13 C8 5 1 1 0 109.951 -0.598 0.004 0.000 0.070 H18 C10 #13 H19 5 1 5 0 106.861 -1.975 0.004 -0.002 0.115 H19 C10 #13 H18 5 1 5 0 106.861 -1.975 0.004 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4529 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 S1 O1 C1 #4 72 73 32 1 -65.121 0.000 0.000 S2 S1 C1 O1 #3 72 73 1 32 58.175 0.000 0.000 O1 S1 C1 S2 #2 32 73 1 72 -57.449 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 C2 #5 C3 73 1 1 1 0 -179.065 0.000 0.000 0.000 0.300 S1 C1 #4 C2 #5 H4 73 1 1 5 0 -57.924 0.001 0.000 0.000 0.300 S1 C1 #4 C2 #5 H5 73 1 1 5 0 60.338 0.000 0.000 0.000 0.300 S1 C1 #4 C6 #9 C5 73 1 1 1 0 176.651 0.002 0.000 0.000 0.300 S1 C1 #4 C6 #9 H11 73 1 1 5 0 55.407 0.004 0.000 0.000 0.300 S1 C1 #4 C6 #9 H12 73 1 1 5 0 -63.444 0.002 0.000 0.000 0.300 S1 C1 #4 C7 #10 C8 73 1 1 1 0 -177.580 0.001 0.000 0.000 0.300 S1 C1 #4 C7 #10 H13 73 1 1 5 0 -56.669 0.002 0.000 0.000 0.300 S1 C1 #4 C7 #10 H14 73 1 1 5 0 62.319 0.001 0.000 0.000 0.300 S2 S1 #1 C1 #4 C2 72 73 1 1 0 179.151 0.000 0.000 0.000 0.500 S2 S1 #1 C1 #4 C6 72 73 1 1 0 62.056 0.001 0.000 0.000 0.500 S2 S1 #1 C1 #4 C7 72 73 1 1 0 -61.855 0.001 0.000 0.000 0.500 O1 S1 #1 C1 #4 C2 32 73 1 1 0 -61.196 0.000 0.000 0.000 0.500 O1 S1 #1 C1 #4 C6 32 73 1 1 0 -178.292 0.001 0.000 0.000 0.500 O1 S1 #1 C1 #4 C7 32 73 1 1 0 57.798 0.002 0.000 0.000 0.500 C1 C2 #5 C3 #6 C4 1 1 1 1 0 60.050 0.588 0.103 0.681 0.332 C1 C2 #5 C3 #6 C9 1 1 1 1 0 -59.385 0.582 0.103 0.681 0.332 C1 C2 #5 C3 #6 H7 1 1 1 5 0 -179.661 0.000 0.639 -0.630 0.264 C1 C6 #9 C5 #8 C4 1 1 1 1 0 -60.820 0.596 0.103 0.681 0.332 C1 C6 #9 C5 #8 C10 1 1 1 1 0 58.653 0.575 0.103 0.681 0.332 C1 C6 #9 C5 #8 H10 1 1 1 5 0 178.908 0.000 0.639 -0.630 0.264 C1 C7 #10 C8 #11 C9 1 1 1 1 0 60.475 0.593 0.103 0.681 0.332 C1 C7 #10 C8 #11 C10 1 1 1 1 0 -58.978 0.578 0.103 0.681 0.332 C1 C7 #10 C8 #11 H15 1 1 1 5 0 -179.255 0.000 0.639 -0.630 0.264 C2 C1 #4 C6 #9 C5 1 1 1 1 0 60.577 0.594 0.103 0.681 0.332 C2 C1 #4 C6 #9 H11 1 1 1 5 0 -60.667 -0.003 0.639 -0.630 0.264 C2 C1 #4 C6 #9 H12 1 1 1 5 0 -179.519 0.000 0.639 -0.630 0.264 C2 C1 #4 C7 #10 C8 1 1 1 1 0 -60.043 0.588 0.103 0.681 0.332 C2 C1 #4 C7 #10 H13 1 1 1 5 0 60.868 -0.006 0.639 -0.630 0.264 C2 C1 #4 C7 #10 H14 1 1 1 5 0 179.857 0.000 0.639 -0.630 0.264 C2 C3 #6 C4 #7 C5 1 1 1 1 0 -59.437 0.583 0.103 0.681 0.332 C2 C3 #6 C4 #7 H8 1 1 1 5 0 179.290 0.000 0.639 -0.630 0.264 C2 C3 #6 C4 #7 H9 1 1 1 5 0 61.820 -0.019 0.639 -0.630 0.264 C2 C3 #6 C9 #12 C8 1 1 1 1 0 59.525 0.584 0.103 0.681 0.332 C2 C3 #6 C9 #12 H16 1 1 1 5 0 -61.788 -0.018 0.639 -0.630 0.264 C2 C3 #6 C9 #12 H17 1 1 1 5 0 -179.209 0.000 0.639 -0.630 0.264 C3 C2 #5 C1 #4 C6 1 1 1 1 0 -60.458 0.592 0.103 0.681 0.332 C3 C2 #5 C1 #4 C7 1 1 1 1 0 59.887 0.587 0.103 0.681 0.332 C3 C4 #7 C5 #8 C6 1 1 1 1 0 59.911 0.587 0.103 0.681 0.332 C3 C4 #7 C5 #8 C10 1 1 1 1 0 -59.536 0.584 0.103 0.681 0.332 C3 C4 #7 C5 #8 H10 1 1 1 5 0 -179.829 0.000 0.639 -0.630 0.264 C3 C9 #12 C8 #11 C7 1 1 1 1 0 -60.226 0.590 0.103 0.681 0.332 C3 C9 #12 C8 #11 C10 1 1 1 1 0 59.303 0.581 0.103 0.681 0.332 C3 C9 #12 C8 #11 H15 1 1 1 5 0 179.545 0.000 0.639 -0.630 0.264 C4 C3 #6 C2 #5 H4 1 1 1 5 0 -62.003 -0.021 0.639 -0.630 0.264 C4 C3 #6 C2 #5 H5 1 1 1 5 0 -177.865 0.000 0.639 -0.630 0.264 C4 C3 #6 C9 #12 C8 1 1 1 1 0 -59.797 0.586 0.103 0.681 0.332 C4 C3 #6 C9 #12 H16 1 1 1 5 0 178.890 0.000 0.639 -0.630 0.264 C4 C3 #6 C9 #12 H17 1 1 1 5 0 61.469 -0.014 0.639 -0.630 0.264 C4 C5 #8 C6 #9 H11 1 1 1 5 0 61.250 -0.011 0.639 -0.630 0.264 C4 C5 #8 C6 #9 H12 1 1 1 5 0 177.008 0.000 0.639 -0.630 0.264 C4 C5 #8 C10 #13 C8 1 1 1 1 0 59.346 0.582 0.103 0.681 0.332 C4 C5 #8 C10 #13 H18 1 1 1 5 0 -61.892 -0.019 0.639 -0.630 0.264 C4 C5 #8 C10 #13 H19 1 1 1 5 0 -179.239 0.000 0.639 -0.630 0.264 C5 C4 #7 C3 #6 C9 1 1 1 1 0 59.850 0.587 0.103 0.681 0.332 C5 C4 #7 C3 #6 H7 1 1 1 5 0 -179.742 0.000 0.639 -0.630 0.264 C5 C6 #9 C1 #4 C7 1 1 1 1 0 -58.643 0.575 0.103 0.681 0.332 C5 C10 #13 C8 #11 C7 1 1 1 1 0 60.393 0.592 0.103 0.681 0.332 C5 C10 #13 C8 #11 C9 1 1 1 1 0 -59.169 0.580 0.103 0.681 0.332 C5 C10 #13 C8 #11 H15 1 1 1 5 0 -179.390 0.000 0.639 -0.630 0.264 C6 C1 #4 C2 #5 H4 1 1 1 5 0 60.683 -0.003 0.639 -0.630 0.264 C6 C1 #4 C2 #5 H5 1 1 1 5 0 178.945 0.000 0.639 -0.630 0.264 C6 C1 #4 C7 #10 C8 1 1 1 1 0 58.684 0.576 0.103 0.681 0.332 C6 C1 #4 C7 #10 H13 1 1 1 5 0 179.596 0.000 0.639 -0.630 0.264 C6 C1 #4 C7 #10 H14 1 1 1 5 0 -61.416 -0.013 0.639 -0.630 0.264 C6 C5 #8 C4 #7 H8 1 1 1 5 0 -178.816 0.000 0.639 -0.630 0.264 C6 C5 #8 C4 #7 H9 1 1 1 5 0 -61.356 -0.012 0.639 -0.630 0.264 C6 C5 #8 C10 #13 C8 1 1 1 1 0 -60.165 0.590 0.103 0.681 0.332 C6 C5 #8 C10 #13 H18 1 1 1 5 0 178.597 0.000 0.639 -0.630 0.264 C6 C5 #8 C10 #13 H19 1 1 1 5 0 61.249 -0.011 0.639 -0.630 0.264 C7 C1 #4 C2 #5 H4 1 1 1 5 0 -178.972 0.000 0.639 -0.630 0.264 C7 C1 #4 C2 #5 H5 1 1 1 5 0 -60.710 -0.003 0.639 -0.630 0.264 C7 C1 #4 C6 #9 H11 1 1 1 5 0 -179.887 0.000 0.639 -0.630 0.264 C7 C1 #4 C6 #9 H12 1 1 1 5 0 61.262 -0.011 0.639 -0.630 0.264 C7 C8 #11 C9 #12 H16 1 1 1 5 0 61.099 -0.009 0.639 -0.630 0.264 C7 C8 #11 C9 #12 H17 1 1 1 5 0 178.512 0.000 0.639 -0.630 0.264 C7 C8 #11 C10 #13 H18 1 1 1 5 0 -178.367 0.000 0.639 -0.630 0.264 C7 C8 #11 C10 #13 H19 1 1 1 5 0 -61.031 -0.008 0.639 -0.630 0.264 C8 C9 #12 C3 #6 H7 1 1 1 5 0 179.806 0.000 0.639 -0.630 0.264 C8 C10 #13 C5 #8 H10 1 1 1 5 0 179.615 0.000 0.639 -0.630 0.264 C9 C3 #6 C2 #5 H4 1 1 1 5 0 178.563 0.000 0.639 -0.630 0.264 C9 C3 #6 C2 #5 H5 1 1 1 5 0 62.700 -0.030 0.639 -0.630 0.264 C9 C3 #6 C4 #7 H8 1 1 1 5 0 -61.424 -0.013 0.639 -0.630 0.264 C9 C3 #6 C4 #7 H9 1 1 1 5 0 -178.893 0.000 0.639 -0.630 0.264 C9 C8 #11 C7 #10 H13 1 1 1 5 0 -61.591 -0.015 0.639 -0.630 0.264 C9 C8 #11 C7 #10 H14 1 1 1 5 0 -177.372 0.000 0.639 -0.630 0.264 C9 C8 #11 C10 #13 H18 1 1 1 5 0 62.070 -0.022 0.639 -0.630 0.264 C9 C8 #11 C10 #13 H19 1 1 1 5 0 179.407 0.000 0.639 -0.630 0.264 C10 C5 #8 C4 #7 H8 1 1 1 5 0 61.737 -0.017 0.639 -0.630 0.264 C10 C5 #8 C4 #7 H9 1 1 1 5 0 179.198 0.000 0.639 -0.630 0.264 C10 C5 #8 C6 #9 H11 1 1 1 5 0 -179.277 0.000 0.639 -0.630 0.264 C10 C5 #8 C6 #9 H12 1 1 1 5 0 -63.518 -0.041 0.639 -0.630 0.264 C10 C8 #11 C7 #10 H13 1 1 1 5 0 178.956 0.000 0.639 -0.630 0.264 C10 C8 #11 C7 #10 H14 1 1 1 5 0 63.175 -0.036 0.639 -0.630 0.264 C10 C8 #11 C9 #12 H16 1 1 1 5 0 -179.372 0.000 0.639 -0.630 0.264 C10 C8 #11 C9 #12 H17 1 1 1 5 0 -61.959 -0.020 0.639 -0.630 0.264 H4 C2 #5 C3 #6 H7 5 1 1 5 0 58.287 -0.786 0.284 -1.386 0.314 H5 C2 #5 C3 #6 H7 5 1 1 5 0 -57.576 -0.768 0.284 -1.386 0.314 H7 C3 #6 C4 #7 H8 5 1 1 5 0 58.984 -0.803 0.284 -1.386 0.314 H7 C3 #6 C4 #7 H9 5 1 1 5 0 -58.485 -0.791 0.284 -1.386 0.314 H7 C3 #6 C9 #12 H16 5 1 1 5 0 58.492 -0.791 0.284 -1.386 0.314 H7 C3 #6 C9 #12 H17 5 1 1 5 0 -58.929 -0.801 0.284 -1.386 0.314 H8 C4 #7 C5 #8 H10 5 1 1 5 0 -58.556 -0.792 0.284 -1.386 0.314 H9 C4 #7 C5 #8 H10 5 1 1 5 0 58.905 -0.801 0.284 -1.386 0.314 H10 C5 #8 C6 #9 H11 5 1 1 5 0 -59.022 -0.804 0.284 -1.386 0.314 H10 C5 #8 C6 #9 H12 5 1 1 5 0 56.736 -0.747 0.284 -1.386 0.314 H10 C5 #8 C10 #13 H18 5 1 1 5 0 58.377 -0.788 0.284 -1.386 0.314 H10 C5 #8 C10 #13 H19 5 1 1 5 0 -58.970 -0.802 0.284 -1.386 0.314 H13 C7 #10 C8 #11 H15 5 1 1 5 0 58.678 -0.795 0.284 -1.386 0.314 H14 C7 #10 C8 #11 H15 5 1 1 5 0 -57.102 -0.756 0.284 -1.386 0.314 H15 C8 #11 C9 #12 H16 5 1 1 5 0 -59.130 -0.806 0.284 -1.386 0.314 H15 C8 #11 C9 #12 H17 5 1 1 5 0 58.283 -0.786 0.284 -1.386 0.314 H15 C8 #11 C10 #13 H18 5 1 1 5 0 -58.151 -0.782 0.284 -1.386 0.314 H15 C8 #11 C10 #13 H19 5 1 1 5 0 59.186 -0.807 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -0.5084 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 27.063 27.057 65.910 -38.853 0.000 0.006 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 S2 #2 4.456 -0.116 0.097 -0.213 0.000 4.393 0.117 C2 #5 O1 #3 3.020 0.448 1.056 -0.608 0.000 3.795 0.069 C3 #6 S1 #1 4.150 -0.128 0.140 -0.269 0.000 4.180 0.128 C4 #7 S1 #1 4.641 -0.096 0.033 -0.129 0.000 4.180 0.128 C4 #7 C1 #4 2.960 1.026 1.887 -0.861 0.000 3.938 0.068 C5 #8 S1 #1 4.188 -0.128 0.125 -0.253 0.000 4.180 0.128 C5 #8 S2 #2 4.824 -0.092 0.035 -0.126 0.000 4.393 0.117 C5 #8 C2 #5 2.941 1.115 2.012 -0.897 0.000 3.938 0.068 C6 #9 S2 #2 3.422 1.068 2.249 -1.181 0.000 4.393 0.117 C6 #9 O1 #3 3.988 -0.063 0.036 -0.100 0.000 3.795 0.069 C6 #9 C3 #6 2.950 1.071 1.950 -0.879 0.000 3.938 0.068 C7 #10 S2 #2 3.452 0.934 2.051 -1.117 0.000 4.393 0.117 C7 #10 O1 #3 3.093 0.293 0.814 -0.522 0.000 3.795 0.069 C7 #10 C3 #6 2.959 1.031 1.894 -0.863 0.000 3.938 0.068 C7 #10 C4 #7 3.564 -0.024 0.236 -0.260 0.000 3.938 0.068 C7 #10 C5 #8 2.966 0.998 1.847 -0.850 0.000 3.938 0.068 C8 #11 S1 #1 4.203 -0.128 0.119 -0.247 0.000 4.180 0.128 C8 #11 S2 #2 4.845 -0.090 0.033 -0.123 0.000 4.393 0.117 C8 #11 C2 #5 2.945 1.096 1.986 -0.890 0.000 3.938 0.068 C8 #11 C4 #7 2.951 1.067 1.944 -0.878 0.000 3.938 0.068 C8 #11 C6 #9 2.961 1.019 1.877 -0.858 0.000 3.938 0.068 C9 #12 S1 #1 4.651 -0.095 0.032 -0.127 0.000 4.180 0.128 C9 #12 C1 #4 2.952 1.062 1.938 -0.876 0.000 3.938 0.068 C9 #12 C5 #8 2.948 1.081 1.964 -0.883 0.000 3.938 0.068 C9 #12 C6 #9 3.555 -0.021 0.243 -0.264 0.000 3.938 0.068 C10 #13 S1 #1 4.679 -0.093 0.029 -0.122 0.000 4.180 0.128 C10 #13 S2 #2 5.046 -0.075 0.019 -0.094 0.000 4.393 0.117 C10 #13 C1 #4 2.936 1.141 2.049 -0.907 0.000 3.938 0.068 C10 #13 C2 #5 3.538 -0.015 0.257 -0.272 0.000 3.938 0.068 C10 #13 C3 #6 2.944 1.101 1.993 -0.891 0.000 3.938 0.068 H4 #14 S1 #1 2.896 0.865 1.505 -0.640 0.000 3.929 0.044 H4 #14 O1 #3 3.354 -0.034 0.036 -0.071 0.000 3.368 0.034 H4 #14 C4 #7 2.751 0.338 0.659 -0.320 0.000 3.599 0.028 H4 #14 C5 #8 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028 H4 #14 C6 #9 2.756 0.329 0.645 -0.316 0.000 3.599 0.028 H4 #14 C7 #10 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H4 #14 C9 #12 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H5 #15 S1 #1 2.924 0.767 1.369 -0.603 0.000 3.929 0.044 H5 #15 O1 #3 2.624 0.313 0.661 -0.347 0.000 3.368 0.034 H5 #15 C4 #7 3.457 -0.026 0.047 -0.073 0.000 3.599 0.028 H5 #15 C6 #9 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H5 #15 C7 #10 2.775 0.298 0.600 -0.303 0.000 3.599 0.028 H5 #15 C8 #11 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028 H5 #15 C9 #12 2.747 0.345 0.669 -0.323 0.000 3.599 0.028 H7 #16 C1 #4 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028 H7 #16 C5 #8 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H7 #16 C8 #11 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H7 #16 H4 #14 2.487 0.051 0.188 -0.137 0.000 2.970 0.022 H7 #16 H5 #15 2.472 0.058 0.200 -0.142 0.000 2.970 0.022 H8 #17 C2 #5 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H8 #17 C6 #9 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H8 #17 C8 #11 3.341 -0.020 0.071 -0.091 0.000 3.599 0.028 H8 #17 C9 #12 2.757 0.328 0.644 -0.316 0.000 3.599 0.028 H8 #17 C10 #13 2.759 0.325 0.639 -0.315 0.000 3.599 0.028 H8 #17 H7 #16 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H9 #18 C1 #4 3.357 -0.021 0.068 -0.088 0.000 3.599 0.028 H9 #18 C2 #5 2.757 0.327 0.642 -0.315 0.000 3.599 0.028 H9 #18 C6 #9 2.758 0.326 0.642 -0.315 0.000 3.599 0.028 H9 #18 C9 #12 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H9 #18 C10 #13 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H9 #18 H4 #14 2.545 0.026 0.144 -0.118 0.000 2.970 0.022 H9 #18 H7 #16 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H10 #19 C1 #4 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H10 #19 C3 #6 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H10 #19 C8 #11 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H10 #19 H8 #17 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H10 #19 H9 #18 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H11 #20 S1 #1 2.955 0.667 1.230 -0.563 0.000 3.929 0.044 H11 #20 S2 #2 3.754 -0.008 0.143 -0.151 0.000 4.182 0.037 H11 #20 C2 #5 2.755 0.331 0.648 -0.317 0.000 3.599 0.028 H11 #20 C3 #6 3.337 -0.019 0.073 -0.092 0.000 3.599 0.028 H11 #20 C4 #7 2.753 0.335 0.654 -0.319 0.000 3.599 0.028 H11 #20 C7 #10 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H11 #20 C10 #13 3.468 -0.027 0.045 -0.071 0.000 3.599 0.028 H11 #20 H4 #14 2.550 0.024 0.140 -0.116 0.000 2.970 0.022 H11 #20 H9 #18 2.543 0.026 0.145 -0.118 0.000 2.970 0.022 H11 #20 H10 #19 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H12 #21 S1 #1 3.039 0.452 0.922 -0.470 0.000 3.929 0.044 H12 #21 S2 #2 2.939 1.267 1.997 -0.730 0.000 4.182 0.037 H12 #21 C2 #5 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H12 #21 C4 #7 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028 H12 #21 C7 #10 2.815 0.241 0.517 -0.276 0.000 3.599 0.028 H12 #21 C8 #11 3.364 -0.022 0.066 -0.087 0.000 3.599 0.028 H12 #21 C10 #13 2.748 0.343 0.666 -0.322 0.000 3.599 0.028 H12 #21 H10 #19 2.457 0.067 0.215 -0.148 0.000 2.970 0.022 H13 #22 S1 #1 3.005 0.532 1.038 -0.506 0.000 3.929 0.044 H13 #22 S2 #2 3.807 -0.017 0.121 -0.138 0.000 4.182 0.037 H13 #22 O1 #3 2.707 0.189 0.474 -0.285 0.000 3.368 0.034 H13 #22 C2 #5 2.773 0.301 0.605 -0.304 0.000 3.599 0.028 H13 #22 C3 #6 3.349 -0.020 0.070 -0.090 0.000 3.599 0.028 H13 #22 C6 #9 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028 H13 #22 C9 #12 2.753 0.334 0.653 -0.319 0.000 3.599 0.028 H13 #22 C10 #13 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H13 #22 H5 #15 2.581 0.014 0.122 -0.107 0.000 2.970 0.022 H14 #23 S1 #1 3.062 0.405 0.854 -0.449 0.000 3.929 0.044 H14 #23 S2 #2 2.973 1.117 1.797 -0.679 0.000 4.182 0.037 H14 #23 O1 #3 3.486 -0.033 0.022 -0.055 0.000 3.368 0.034 H14 #23 C2 #5 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028 H14 #23 C5 #8 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028 H14 #23 C6 #9 2.814 0.242 0.518 -0.277 0.000 3.599 0.028 H14 #23 C9 #12 3.457 -0.026 0.047 -0.073 0.000 3.599 0.028 H14 #23 C10 #13 2.752 0.336 0.655 -0.319 0.000 3.599 0.028 H14 #23 H12 #21 2.651 -0.002 0.089 -0.091 0.000 2.970 0.022 H15 #24 C1 #4 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H15 #24 C3 #6 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H15 #24 C5 #8 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H15 #24 H13 #22 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H15 #24 H14 #23 2.464 0.063 0.209 -0.145 0.000 2.970 0.022 H16 #25 C1 #4 3.345 -0.020 0.071 -0.091 0.000 3.599 0.028 H16 #25 C2 #5 2.757 0.328 0.643 -0.316 0.000 3.599 0.028 H16 #25 C4 #7 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H16 #25 C7 #10 2.757 0.327 0.642 -0.315 0.000 3.599 0.028 H16 #25 C10 #13 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H16 #25 H5 #15 2.540 0.027 0.147 -0.119 0.000 2.970 0.022 H16 #25 H7 #16 2.495 0.047 0.180 -0.134 0.000 2.970 0.022 H16 #25 H13 #22 2.542 0.027 0.146 -0.119 0.000 2.970 0.022 H16 #25 H15 #24 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H17 #26 C2 #5 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H17 #26 C4 #7 2.756 0.329 0.645 -0.316 0.000 3.599 0.028 H17 #26 C5 #8 3.340 -0.020 0.072 -0.091 0.000 3.599 0.028 H17 #26 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H17 #26 C10 #13 2.759 0.324 0.638 -0.314 0.000 3.599 0.028 H17 #26 H7 #16 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H17 #26 H8 #17 2.550 0.024 0.141 -0.116 0.000 2.970 0.022 H17 #26 H15 #24 2.493 0.048 0.183 -0.135 0.000 2.970 0.022 H18 #27 C3 #6 3.339 -0.020 0.072 -0.092 0.000 3.599 0.028 H18 #27 C4 #7 2.759 0.325 0.639 -0.315 0.000 3.599 0.028 H18 #27 C6 #9 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H18 #27 C7 #10 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H18 #27 C9 #12 2.759 0.324 0.638 -0.314 0.000 3.599 0.028 H18 #27 H8 #17 2.554 0.023 0.138 -0.115 0.000 2.970 0.022 H18 #27 H10 #19 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H18 #27 H15 #24 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 H18 #27 H17 #26 2.556 0.022 0.137 -0.115 0.000 2.970 0.022 H19 #28 C1 #4 3.319 -0.018 0.078 -0.095 0.000 3.599 0.028 H19 #28 C4 #7 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H19 #28 C6 #9 2.757 0.328 0.644 -0.316 0.000 3.599 0.028 H19 #28 C7 #10 2.757 0.327 0.643 -0.316 0.000 3.599 0.028 H19 #28 C9 #12 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H19 #28 H10 #19 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H19 #28 H12 #21 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H19 #28 H14 #23 2.541 0.027 0.146 -0.119 0.000 2.970 0.022 H19 #28 H15 #24 2.500 0.044 0.176 -0.132 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N-DIMETHYLCARBAMOYLMETHYL-P-(P-GUANIDINOBENZOYLOXY)PHENYL 981051416 New Structure Name/Conformational Index: JAMREU RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NGD+ N2 #2 NGD+ C1 #3 CGD+ N3 #4 NGD+ C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 COO O1 #12 O=CO O2 #13 OC=O C9 #14 CB C10 #15 CB C11 #16 CB C12 #17 CB C13 #18 CB C14 #19 CB C15 #20 CR C16 #21 COO O3 #22 O=CO O4 #23 OC=O C17 #24 CR C18 #25 C=ON O5 #26 O=CN N4 #27 NC=O C19 #28 CR C20 #29 CR H1 #30 HGD+ H2 #31 HGD+ H3 #32 HGD+ H4 #33 HGD+ H5 #34 HGD+ H6 #35 HC H7 #36 HC H8 #37 HC H9 #38 HC H10 #39 HC H11 #40 HC H12 #41 HC H13 #42 HC H14 #43 HC H15 #44 HC H16 #45 HC H17 #46 HC H18 #47 HC H19 #48 HC H20 #49 HC H21 #50 HC H22 #51 HC H23 #52 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 56 N2 #2 56 C1 #3 57 N3 #4 56 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 3 O1 #12 7 O2 #13 6 C9 #14 37 C10 #15 37 C11 #16 37 C12 #17 37 C13 #18 37 C14 #19 37 C15 #20 1 C16 #21 3 O3 #22 7 O4 #23 6 C17 #24 1 C18 #25 3 O5 #26 7 N4 #27 10 C19 #28 1 C20 #29 1 H1 #30 36 H2 #31 36 H3 #32 36 H4 #33 36 H5 #34 36 H6 #35 5 H7 #36 5 H8 #37 5 H9 #38 5 H10 #39 5 H11 #40 5 H12 #41 5 H13 #42 5 H14 #43 5 H15 #44 5 H16 #45 5 H17 #46 5 H18 #47 5 H19 #48 5 H20 #49 5 H21 #50 5 H22 #51 5 H23 #52 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.333 N2 #2 0.333 C1 #3 0.000 N3 #4 0.333 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 O1 #12 0.000 O2 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 C13 #18 0.000 C14 #19 0.000 C15 #20 0.000 C16 #21 0.000 O3 #22 0.000 O4 #23 0.000 C17 #24 0.000 C18 #25 0.000 O5 #26 0.000 N4 #27 0.000 C19 #28 0.000 C20 #29 0.000 H1 #30 0.000 H2 #31 0.000 H3 #32 0.000 H4 #33 0.000 H5 #34 0.000 H6 #35 0.000 H7 #36 0.000 H8 #37 0.000 H9 #38 0.000 H10 #39 0.000 H11 #40 0.000 H12 #41 0.000 H13 #42 0.000 H14 #43 0.000 H15 #44 0.000 H16 #45 0.000 H17 #46 0.000 H18 #47 0.000 H19 #48 0.000 H20 #49 0.000 H21 #50 0.000 H22 #51 0.000 H23 #52 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.967 N2 #2 -0.967 C1 #3 1.200 N3 #4 -0.828 C2 #5 0.311 C3 #6 -0.150 C4 #7 -0.150 C5 #8 0.086 C6 #9 -0.150 C7 #10 -0.150 C8 #11 0.634 O1 #12 -0.570 O2 #13 -0.232 C9 #14 0.083 C10 #15 -0.150 C11 #16 -0.150 C12 #17 -0.143 C13 #18 -0.150 C14 #19 -0.150 C15 #20 0.204 C16 #21 0.659 O3 #22 -0.570 O4 #23 -0.430 C17 #24 0.341 C18 #25 0.569 O5 #26 -0.570 N4 #27 -0.660 C19 #28 0.300 C20 #29 0.300 H1 #30 0.450 H2 #31 0.450 H3 #32 0.450 H4 #33 0.450 H5 #34 0.450 H6 #35 0.150 H7 #36 0.150 H8 #37 0.150 H9 #38 0.150 H10 #39 0.150 H11 #40 0.150 H12 #41 0.150 H13 #42 0.150 H14 #43 0.000 H15 #44 0.000 H16 #45 0.000 H17 #46 0.000 H18 #47 0.000 H19 #48 0.000 H20 #49 0.000 H21 #50 0.000 H22 #51 0.000 H23 #52 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -90.81297 Bond Stretching 7.24687 Angle Bending 16.81787 Out-of-Plane Bending -0.01564 Stretch-Bend 0.44029 Bond Torsion Rotatable Bonds 8.77389 Ring Bonds 0.30643 Total Torsion 9.08032 Nonbonded vdW Repulsion 112.94461 vdW Attraction -57.62054 Net vdW 55.32407 Electrostatic -179.70675 RMS gradient = 2.87E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #3 56 57 0 1.339 1.383 -0.044 0.635 4.137 N1 #1 H1 #30 56 36 0 1.012 1.017 -0.005 0.010 6.490 N1 #1 H2 #31 56 36 0 1.012 1.017 -0.005 0.012 6.490 N2 #2 C1 #3 56 57 0 1.336 1.383 -0.047 0.713 4.137 N2 #2 H3 #32 56 36 0 1.011 1.017 -0.006 0.015 6.490 N2 #2 H4 #33 56 36 0 1.013 1.017 -0.004 0.009 6.490 C1 #3 N3 #4 57 56 0 1.345 1.383 -0.038 0.467 4.137 N3 #4 C2 #5 56 37 0 1.422 1.414 0.008 0.022 5.055 N3 #4 H5 #34 56 36 0 1.014 1.017 -0.003 0.004 6.490 C2 #5 C3 #6 37 37 0 1.396 1.374 0.022 0.192 5.573 C2 #5 C7 #10 37 37 0 1.397 1.374 0.023 0.196 5.573 C3 #6 C4 #7 37 37 0 1.399 1.374 0.025 0.246 5.573 C3 #6 H6 #35 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #7 C5 #8 37 37 0 1.401 1.374 0.027 0.274 5.573 C4 #7 H7 #36 37 5 0 1.091 1.084 0.007 0.017 5.306 C5 #8 C6 #9 37 37 0 1.401 1.374 0.027 0.282 5.573 C5 #8 C8 #11 37 3 1 1.491 1.457 0.034 0.356 4.488 C6 #9 C7 #10 37 37 0 1.402 1.374 0.028 0.305 5.573 C6 #9 H8 #37 37 5 0 1.089 1.084 0.005 0.011 5.306 C7 #10 H9 #38 37 5 0 1.086 1.084 0.002 0.002 5.306 C8 #11 O1 #12 3 7 0 1.221 1.222 -0.001 0.002 12.950 C8 #11 O2 #13 3 6 0 1.380 1.355 0.025 0.256 5.801 O2 #13 C9 #14 6 37 0 1.401 1.376 0.025 0.238 5.614 C9 #14 C10 #15 37 37 0 1.392 1.374 0.018 0.130 5.573 C9 #14 C14 #19 37 37 0 1.394 1.374 0.020 0.147 5.573 C10 #15 C11 #16 37 37 0 1.395 1.374 0.021 0.163 5.573 C10 #15 H10 #39 37 5 0 1.085 1.084 0.001 0.001 5.306 C11 #16 C12 #17 37 37 0 1.405 1.374 0.031 0.355 5.573 C11 #16 H11 #40 37 5 0 1.090 1.084 0.006 0.012 5.306 C12 #17 C13 #18 37 37 0 1.403 1.374 0.029 0.315 5.573 C12 #17 C15 #20 37 1 0 1.511 1.486 0.025 0.212 4.957 C13 #18 C14 #19 37 37 0 1.396 1.374 0.022 0.183 5.573 C13 #18 H12 #41 37 5 0 1.088 1.084 0.004 0.005 5.306 C14 #19 H13 #42 37 5 0 1.085 1.084 0.001 0.001 5.306 C15 #20 C16 #21 1 3 0 1.513 1.492 0.021 0.129 4.190 C15 #20 H14 #43 1 5 0 1.096 1.093 0.003 0.003 4.766 C15 #20 H15 #44 1 5 0 1.097 1.093 0.004 0.006 4.766 C16 #21 O3 #22 3 7 0 1.224 1.222 0.002 0.004 12.950 C16 #21 O4 #23 3 6 0 1.366 1.355 0.011 0.049 5.801 O4 #23 C17 #24 6 1 0 1.429 1.418 0.011 0.045 5.047 C17 #24 C18 #25 1 3 0 1.538 1.492 0.046 0.585 4.190 C17 #24 H16 #45 1 5 0 1.095 1.093 0.002 0.002 4.766 C17 #24 H17 #46 1 5 0 1.095 1.093 0.002 0.001 4.766 C18 #25 O5 #26 3 7 0 1.235 1.222 0.013 0.144 12.950 C18 #25 N4 #27 3 10 0 1.395 1.369 0.026 0.270 5.829 N4 #27 C19 #28 10 1 0 1.455 1.436 0.019 0.112 4.664 N4 #27 C20 #29 10 1 0 1.454 1.436 0.018 0.103 4.664 C19 #28 H18 #47 1 5 0 1.092 1.093 -0.001 0.001 4.766 C19 #28 H19 #48 1 5 0 1.094 1.093 0.001 0.000 4.766 C19 #28 H20 #49 1 5 0 1.094 1.093 0.001 0.000 4.766 C20 #29 H21 #50 1 5 0 1.094 1.093 0.001 0.000 4.766 C20 #29 H22 #51 1 5 0 1.093 1.093 0.000 0.000 4.766 C20 #29 H23 #52 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 7.2469 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 57 56 36 0 121.481 120.649 0.832 0.010 0.646 C1 N1 #1 H2 57 56 36 0 121.594 120.649 0.945 0.013 0.646 H1 N1 #1 H2 36 56 36 0 116.838 117.534 -0.696 0.005 0.450 C1 N2 #2 H3 57 56 36 0 121.931 120.649 1.282 0.023 0.646 C1 N2 #2 H4 57 56 36 0 120.586 120.649 -0.063 0.000 0.646 H3 N2 #2 H4 36 56 36 0 116.983 117.534 -0.551 0.003 0.450 N1 C1 #3 N2 56 57 56 0 118.010 120.010 -2.000 0.119 1.342 N1 C1 #3 N3 56 57 56 0 118.708 120.010 -1.302 0.050 1.342 N2 C1 #3 N3 56 57 56 0 123.232 120.010 3.222 0.299 1.342 C1 N3 #4 C2 57 56 37 0 126.501 115.912 10.589 2.408 1.058 C1 N3 #4 H5 57 56 36 0 116.723 120.649 -3.926 0.224 0.646 C2 N3 #4 H5 37 56 36 0 116.716 120.000 -3.284 0.146 0.602 N3 C2 #5 C3 56 37 37 0 117.307 117.801 -0.494 0.005 1.020 N3 C2 #5 C7 56 37 37 0 123.406 117.801 5.605 0.675 1.020 C3 C2 #5 C7 37 37 37 0 119.187 119.977 -0.790 0.009 0.669 C2 C3 #6 C4 37 37 37 0 120.494 119.977 0.517 0.004 0.669 C2 C3 #6 H6 37 37 5 0 121.078 120.571 0.507 0.003 0.563 C4 C3 #6 H6 37 37 5 0 118.420 120.571 -2.151 0.058 0.563 C3 C4 #7 C5 37 37 37 0 120.522 119.977 0.545 0.004 0.669 C3 C4 #7 H7 37 37 5 0 119.429 120.571 -1.142 0.016 0.563 C5 C4 #7 H7 37 37 5 0 120.049 120.571 -0.522 0.003 0.563 C4 C5 #8 C6 37 37 37 0 118.887 119.977 -1.090 0.018 0.669 C4 C5 #8 C8 37 37 3 1 118.075 114.475 3.600 0.221 0.798 C6 C5 #8 C8 37 37 3 1 123.034 114.475 8.559 1.205 0.798 C5 C6 #9 C7 37 37 37 0 120.419 119.977 0.442 0.003 0.669 C5 C6 #9 H8 37 37 5 0 120.808 120.571 0.237 0.001 0.563 C7 C6 #9 H8 37 37 5 0 118.763 120.571 -1.808 0.041 0.563 C2 C7 #10 C6 37 37 37 0 120.445 119.977 0.468 0.003 0.669 C2 C7 #10 H9 37 37 5 0 121.834 120.571 1.263 0.020 0.563 C6 C7 #10 H9 37 37 5 0 117.640 120.571 -2.931 0.108 0.563 C5 C8 #11 O1 37 3 7 1 122.492 119.968 2.524 0.101 0.734 C5 C8 #11 O2 37 3 6 1 109.466 102.881 6.585 0.733 0.808 O1 C8 #11 O2 7 3 6 0 128.041 124.425 3.616 0.323 1.155 C8 O2 #13 C9 3 6 37 0 116.123 95.300 20.823 4.988 0.614 O2 C9 #14 C10 6 37 37 0 117.269 116.495 0.774 0.013 0.968 O2 C9 #14 C14 6 37 37 0 121.448 116.495 4.953 0.503 0.968 C10 C9 #14 C14 37 37 37 0 121.111 119.977 1.134 0.019 0.669 C9 C10 #15 C11 37 37 37 0 119.366 119.977 -0.611 0.006 0.669 C9 C10 #15 H10 37 37 5 0 120.776 120.571 0.205 0.001 0.563 C11 C10 #15 H10 37 37 5 0 119.858 120.571 -0.713 0.006 0.563 C10 C11 #16 C12 37 37 37 0 120.450 119.977 0.473 0.003 0.669 C10 C11 #16 H11 37 37 5 0 119.279 120.571 -1.292 0.021 0.563 C12 C11 #16 H11 37 37 5 0 120.266 120.571 -0.305 0.001 0.563 C11 C12 #17 C13 37 37 37 0 119.278 119.977 -0.699 0.007 0.669 C11 C12 #17 C15 37 37 1 0 119.971 120.419 -0.448 0.004 0.803 C13 C12 #17 C15 37 37 1 0 120.749 120.419 0.330 0.002 0.803 C12 C13 #18 C14 37 37 37 0 120.417 119.977 0.440 0.003 0.669 C12 C13 #18 H12 37 37 5 0 120.481 120.571 -0.090 0.000 0.563 C14 C13 #18 H12 37 37 5 0 119.101 120.571 -1.470 0.027 0.563 C9 C14 #19 C13 37 37 37 0 119.355 119.977 -0.622 0.006 0.669 C9 C14 #19 H13 37 37 5 0 120.918 120.571 0.347 0.001 0.563 C13 C14 #19 H13 37 37 5 0 119.726 120.571 -0.845 0.009 0.563 C12 C15 #20 C16 37 1 3 0 113.577 109.833 3.744 0.303 1.011 C12 C15 #20 H14 37 1 5 0 110.780 109.491 1.289 0.023 0.627 C12 C15 #20 H15 37 1 5 0 107.873 109.491 -1.618 0.036 0.627 C16 C15 #20 H14 3 1 5 0 107.809 108.385 -0.576 0.005 0.650 C16 C15 #20 H15 3 1 5 0 109.263 108.385 0.878 0.011 0.650 H14 C15 #20 H15 5 1 5 0 107.359 108.836 -1.477 0.025 0.516 C15 C16 #21 O3 1 3 7 0 126.012 124.410 1.602 0.052 0.938 C15 C16 #21 O4 1 3 6 0 109.445 109.716 -0.271 0.002 1.043 O3 C16 #21 O4 7 3 6 0 124.514 124.425 0.089 0.000 1.155 C16 O4 #23 C17 3 6 1 0 113.834 108.055 5.779 0.649 0.923 O4 C17 #24 C18 6 1 3 0 112.359 104.112 8.247 0.742 0.528 O4 C17 #24 H16 6 1 5 0 110.075 108.577 1.498 0.038 0.781 O4 C17 #24 H17 6 1 5 0 106.817 108.577 -1.760 0.054 0.781 C18 C17 #24 H16 3 1 5 0 111.068 108.385 2.683 0.101 0.650 C18 C17 #24 H17 3 1 5 0 107.913 108.385 -0.472 0.003 0.650 H16 C17 #24 H17 5 1 5 0 108.418 108.836 -0.418 0.002 0.516 C17 C18 #25 O5 1 3 7 0 120.678 124.410 -3.732 0.294 0.938 C17 C18 #25 N4 1 3 10 0 117.152 112.735 4.417 0.408 0.984 O5 C18 #25 N4 7 3 10 0 122.158 127.152 -4.994 0.513 0.907 C18 N4 #27 C19 3 10 1 0 123.677 119.600 4.077 0.291 0.821 C18 N4 #27 C20 3 10 1 0 118.134 119.600 -1.466 0.039 0.821 C19 N4 #27 C20 1 10 1 0 116.076 117.909 -1.833 0.083 1.117 N4 C19 #28 H18 10 1 5 0 111.591 107.646 3.945 0.246 0.740 N4 C19 #28 H19 10 1 5 0 109.495 107.646 1.849 0.055 0.740 N4 C19 #28 H20 10 1 5 0 108.558 107.646 0.912 0.013 0.740 H18 C19 #28 H19 5 1 5 0 108.220 108.836 -0.616 0.004 0.516 H18 C19 #28 H20 5 1 5 0 109.241 108.836 0.405 0.002 0.516 H19 C19 #28 H20 5 1 5 0 109.722 108.836 0.886 0.009 0.516 N4 C20 #29 H21 10 1 5 0 109.211 107.646 1.565 0.039 0.740 N4 C20 #29 H22 10 1 5 0 111.884 107.646 4.238 0.283 0.740 N4 C20 #29 H23 10 1 5 0 108.601 107.646 0.955 0.015 0.740 H21 C20 #29 H22 5 1 5 0 108.557 108.836 -0.279 0.001 0.516 H21 C20 #29 H23 5 1 5 0 109.658 108.836 0.822 0.008 0.516 H22 C20 #29 H23 5 1 5 0 108.911 108.836 0.075 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 16.8179 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 H1 57 56 36 0 121.481 0.832 -0.044 -0.006 0.068 H1 N1 #1 C1 36 56 57 0 121.481 0.832 -0.005 -0.001 0.108 C1 N1 #1 H2 57 56 36 0 121.594 0.945 -0.044 -0.007 0.068 H2 N1 #1 C1 36 56 57 0 121.594 0.945 -0.005 -0.001 0.108 H1 N1 #1 H2 36 56 36 0 116.838 -0.696 -0.005 0.001 0.101 H2 N1 #1 H1 36 56 36 0 116.838 -0.696 -0.005 0.001 0.101 C1 N2 #2 H3 57 56 36 0 121.931 1.282 -0.047 -0.010 0.068 H3 N2 #2 C1 36 56 57 0 121.931 1.282 -0.006 -0.002 0.108 C1 N2 #2 H4 57 56 36 0 120.586 -0.063 -0.047 0.001 0.068 H4 N2 #2 C1 36 56 57 0 120.586 -0.063 -0.004 0.000 0.108 H3 N2 #2 H4 36 56 36 0 116.983 -0.551 -0.006 0.001 0.101 H4 N2 #2 H3 36 56 36 0 116.983 -0.551 -0.004 0.001 0.101 N1 C1 #3 N2 56 57 56 0 118.010 -2.000 -0.044 0.096 0.431 N2 C1 #3 N1 56 57 56 0 118.010 -2.000 -0.047 0.101 0.431 N1 C1 #3 N3 56 57 56 0 118.708 -1.302 -0.044 0.062 0.431 N3 C1 #3 N1 56 57 56 0 118.708 -1.302 -0.038 0.054 0.431 N2 C1 #3 N3 56 57 56 0 123.232 3.222 -0.047 -0.163 0.431 N3 C1 #3 N2 56 57 56 0 123.232 3.222 -0.038 -0.133 0.431 C1 N3 #4 C2 57 56 37 0 126.501 10.589 -0.038 -0.304 0.300 C2 N3 #4 C1 37 56 57 0 126.501 10.589 0.008 0.063 0.300 C1 N3 #4 H5 57 56 36 0 116.723 -3.926 -0.038 0.026 0.068 H5 N3 #4 C1 36 56 57 0 116.723 -3.926 -0.003 0.003 0.108 C2 N3 #4 H5 37 56 36 0 116.716 -3.284 0.008 -0.019 0.300 H5 N3 #4 C2 36 56 37 0 116.716 -3.284 -0.003 0.002 0.100 N3 C2 #5 C3 56 37 37 0 117.307 -0.494 0.008 -0.003 0.300 C3 C2 #5 N3 37 37 56 0 117.307 -0.494 0.022 -0.008 0.300 N3 C2 #5 C7 56 37 37 0 123.406 5.605 0.008 0.033 0.300 C7 C2 #5 N3 37 37 56 0 123.406 5.605 0.023 0.095 0.300 C3 C2 #5 C7 37 37 37 0 119.187 -0.790 0.022 0.018 -0.411 C7 C2 #5 C3 37 37 37 0 119.187 -0.790 0.023 0.018 -0.411 C2 C3 #6 C4 37 37 37 0 120.494 0.517 0.022 -0.012 -0.411 C4 C3 #6 C2 37 37 37 0 120.494 0.517 0.025 -0.014 -0.411 C2 C3 #6 H6 37 37 5 0 121.078 0.507 0.022 0.007 0.250 H6 C3 #6 C2 5 37 37 0 121.078 0.507 0.003 0.001 0.279 C4 C3 #6 H6 37 37 5 0 118.420 -2.151 0.025 -0.034 0.250 H6 C3 #6 C4 5 37 37 0 118.420 -2.151 0.003 -0.005 0.279 C3 C4 #7 C5 37 37 37 0 120.522 0.545 0.025 -0.014 -0.411 C5 C4 #7 C3 37 37 37 0 120.522 0.545 0.027 -0.015 -0.411 C3 C4 #7 H7 37 37 5 0 119.429 -1.142 0.025 -0.018 0.250 H7 C4 #7 C3 5 37 37 0 119.429 -1.142 0.007 -0.005 0.279 C5 C4 #7 H7 37 37 5 0 120.049 -0.522 0.027 -0.009 0.250 H7 C4 #7 C5 5 37 37 0 120.049 -0.522 0.007 -0.002 0.279 C4 C5 #8 C6 37 37 37 0 118.887 -1.090 0.027 0.030 -0.411 C6 C5 #8 C4 37 37 37 0 118.887 -1.090 0.027 0.031 -0.411 C4 C5 #8 C8 37 37 3 1 118.075 3.600 0.027 0.053 0.217 C8 C5 #8 C4 3 37 37 1 118.075 3.600 0.034 0.056 0.179 C6 C5 #8 C8 37 37 3 1 123.034 8.559 0.027 0.127 0.217 C8 C5 #8 C6 3 37 37 1 123.034 8.559 0.034 0.132 0.179 C5 C6 #9 C7 37 37 37 0 120.419 0.442 0.027 -0.012 -0.411 C7 C6 #9 C5 37 37 37 0 120.419 0.442 0.028 -0.013 -0.411 C5 C6 #9 H8 37 37 5 0 120.808 0.237 0.027 0.004 0.250 H8 C6 #9 C5 5 37 37 0 120.808 0.237 0.005 0.001 0.279 C7 C6 #9 H8 37 37 5 0 118.763 -1.808 0.028 -0.032 0.250 H8 C6 #9 C7 5 37 37 0 118.763 -1.808 0.005 -0.007 0.279 C2 C7 #10 C6 37 37 37 0 120.445 0.468 0.023 -0.011 -0.411 C6 C7 #10 C2 37 37 37 0 120.445 0.468 0.028 -0.014 -0.411 C2 C7 #10 H9 37 37 5 0 121.834 1.263 0.023 0.018 0.250 H9 C7 #10 C2 5 37 37 0 121.834 1.263 0.002 0.002 0.279 C6 C7 #10 H9 37 37 5 0 117.640 -2.931 0.028 -0.052 0.250 H9 C7 #10 C6 5 37 37 0 117.640 -2.931 0.002 -0.004 0.279 C5 C8 #11 O1 37 3 7 2 122.492 2.524 0.034 0.002 0.007 O1 C8 #11 C5 7 3 37 2 122.492 2.524 -0.001 -0.007 0.707 C5 C8 #11 O2 37 3 6 2 109.466 6.585 0.034 0.099 0.175 O2 C8 #11 C5 6 3 37 2 109.466 6.585 0.025 0.147 0.350 O1 C8 #11 O2 7 3 6 0 128.041 3.616 -0.001 -0.008 0.578 O2 C8 #11 O1 6 3 7 0 128.041 3.616 0.025 0.114 0.494 C8 O2 #13 C9 3 6 37 0 116.123 20.823 0.025 -0.299 -0.225 C9 O2 #13 C8 37 6 3 0 116.123 20.823 0.025 -0.417 -0.320 O2 C9 #14 C10 6 37 37 0 117.269 0.774 0.025 0.040 0.830 C10 C9 #14 O2 37 37 6 0 117.269 0.774 0.018 0.012 0.339 O2 C9 #14 C14 6 37 37 0 121.448 4.953 0.025 0.257 0.830 C14 C9 #14 O2 37 37 6 0 121.448 4.953 0.020 0.082 0.339 C10 C9 #14 C14 37 37 37 0 121.111 1.134 0.018 -0.021 -0.411 C14 C9 #14 C10 37 37 37 0 121.111 1.134 0.020 -0.023 -0.411 C9 C10 #15 C11 37 37 37 0 119.366 -0.611 0.018 0.012 -0.411 C11 C10 #15 C9 37 37 37 0 119.366 -0.611 0.021 0.013 -0.411 C9 C10 #15 H10 37 37 5 0 120.776 0.205 0.018 0.002 0.250 H10 C10 #15 C9 5 37 37 0 120.776 0.205 0.001 0.000 0.279 C11 C10 #15 H10 37 37 5 0 119.858 -0.713 0.021 -0.009 0.250 H10 C10 #15 C11 5 37 37 0 119.858 -0.713 0.001 -0.001 0.279 C10 C11 #16 C12 37 37 37 0 120.450 0.473 0.021 -0.010 -0.411 C12 C11 #16 C10 37 37 37 0 120.450 0.473 0.031 -0.015 -0.411 C10 C11 #16 H11 37 37 5 0 119.279 -1.292 0.021 -0.017 0.250 H11 C11 #16 C10 5 37 37 0 119.279 -1.292 0.006 -0.005 0.279 C12 C11 #16 H11 37 37 5 0 120.266 -0.305 0.031 -0.006 0.250 H11 C11 #16 C12 5 37 37 0 120.266 -0.305 0.006 -0.001 0.279 C11 C12 #17 C13 37 37 37 0 119.278 -0.699 0.031 0.022 -0.411 C13 C12 #17 C11 37 37 37 0 119.278 -0.699 0.029 0.021 -0.411 C11 C12 #17 C15 37 37 1 0 119.971 -0.448 0.031 -0.011 0.311 C15 C12 #17 C11 1 37 37 0 119.971 -0.448 0.025 -0.014 0.485 C13 C12 #17 C15 37 37 1 0 120.749 0.330 0.029 0.007 0.311 C15 C12 #17 C13 1 37 37 0 120.749 0.330 0.025 0.010 0.485 C12 C13 #18 C14 37 37 37 0 120.417 0.440 0.029 -0.013 -0.411 C14 C13 #18 C12 37 37 37 0 120.417 0.440 0.022 -0.010 -0.411 C12 C13 #18 H12 37 37 5 0 120.481 -0.090 0.029 -0.002 0.250 H12 C13 #18 C12 5 37 37 0 120.481 -0.090 0.004 0.000 0.279 C14 C13 #18 H12 37 37 5 0 119.101 -1.470 0.022 -0.020 0.250 H12 C13 #18 C14 5 37 37 0 119.101 -1.470 0.004 -0.004 0.279 C9 C14 #19 C13 37 37 37 0 119.355 -0.622 0.020 0.013 -0.411 C13 C14 #19 C9 37 37 37 0 119.355 -0.622 0.022 0.014 -0.411 C9 C14 #19 H13 37 37 5 0 120.918 0.347 0.020 0.004 0.250 H13 C14 #19 C9 5 37 37 0 120.918 0.347 0.001 0.000 0.279 C13 C14 #19 H13 37 37 5 0 119.726 -0.845 0.022 -0.012 0.250 H13 C14 #19 C13 5 37 37 0 119.726 -0.845 0.001 -0.001 0.279 C12 C15 #20 C16 37 1 3 0 113.577 3.744 0.025 0.071 0.300 C16 C15 #20 C12 3 1 37 0 113.577 3.744 0.021 0.060 0.300 C12 C15 #20 H14 37 1 5 0 110.780 1.289 0.025 0.023 0.287 H14 C15 #20 C12 5 1 37 0 110.780 1.289 0.003 0.001 0.074 C12 C15 #20 H15 37 1 5 0 107.873 -1.618 0.025 -0.029 0.287 H15 C15 #20 C12 5 1 37 0 107.873 -1.618 0.004 -0.001 0.074 C16 C15 #20 H14 3 1 5 0 107.809 -0.576 0.021 -0.005 0.157 H14 C15 #20 C16 5 1 3 0 107.809 -0.576 0.003 0.000 0.115 C16 C15 #20 H15 3 1 5 0 109.263 0.878 0.021 0.007 0.157 H15 C15 #20 C16 5 1 3 0 109.263 0.878 0.004 0.001 0.115 H14 C15 #20 H15 5 1 5 0 107.359 -1.477 0.003 -0.001 0.115 H15 C15 #20 H14 5 1 5 0 107.359 -1.477 0.004 -0.002 0.115 C15 C16 #21 O3 1 3 7 0 126.012 1.602 0.021 0.013 0.154 O3 C16 #21 C15 7 3 1 0 126.012 1.602 0.002 0.007 0.856 C15 C16 #21 O4 1 3 6 0 109.445 -0.271 0.021 -0.005 0.338 O4 C16 #21 C15 6 3 1 0 109.445 -0.271 0.011 -0.005 0.732 O3 C16 #21 O4 7 3 6 0 124.514 0.089 0.002 0.000 0.578 O4 C16 #21 O3 6 3 7 0 124.514 0.089 0.011 0.001 0.494 C16 O4 #23 C17 3 6 1 0 113.834 5.779 0.011 0.040 0.252 C17 O4 #23 C16 1 6 3 0 113.834 5.779 0.011 -0.025 -0.153 O4 C17 #24 C18 6 1 3 0 112.359 8.247 0.011 0.106 0.456 C18 C17 #24 O4 3 1 6 0 112.359 8.247 0.046 -0.034 -0.036 O4 C17 #24 H16 6 1 5 0 110.075 1.498 0.011 0.018 0.436 H16 C17 #24 O4 5 1 6 0 110.075 1.498 0.002 0.000 0.013 O4 C17 #24 H17 6 1 5 0 106.817 -1.760 0.011 -0.022 0.436 H17 C17 #24 O4 5 1 6 0 106.817 -1.760 0.002 0.000 0.013 C18 C17 #24 H16 3 1 5 0 111.068 2.683 0.046 0.049 0.157 H16 C17 #24 C18 5 1 3 0 111.068 2.683 0.002 0.002 0.115 C18 C17 #24 H17 3 1 5 0 107.913 -0.472 0.046 -0.009 0.157 H17 C17 #24 C18 5 1 3 0 107.913 -0.472 0.002 0.000 0.115 H16 C17 #24 H17 5 1 5 0 108.418 -0.418 0.002 0.000 0.115 H17 C17 #24 H16 5 1 5 0 108.418 -0.418 0.002 0.000 0.115 C17 C18 #25 O5 1 3 7 0 120.678 -3.732 0.046 -0.067 0.154 O5 C18 #25 C17 7 3 1 0 120.678 -3.732 0.013 -0.101 0.856 C17 C18 #25 N4 1 3 10 0 117.152 4.417 0.046 0.114 0.223 N4 C18 #25 C17 10 3 1 0 117.152 4.417 0.026 0.211 0.732 O5 C18 #25 N4 7 3 10 0 122.158 -4.994 0.013 -0.122 0.771 N4 C18 #25 O5 10 3 7 0 122.158 -4.994 0.026 -0.115 0.353 C18 N4 #27 C19 3 10 1 0 123.677 4.077 0.026 0.091 0.340 C19 N4 #27 C18 1 10 3 0 123.677 4.077 0.019 -0.004 -0.021 C18 N4 #27 C20 3 10 1 0 118.134 -1.466 0.026 -0.033 0.340 C20 N4 #27 C18 1 10 3 0 118.134 -1.466 0.018 0.001 -0.021 C19 N4 #27 C20 1 10 1 0 116.076 -1.833 0.019 -0.005 0.063 C20 N4 #27 C19 1 10 1 0 116.076 -1.833 0.018 -0.005 0.063 N4 C19 #28 H18 10 1 5 0 111.591 3.945 0.019 0.048 0.261 H18 C19 #28 N4 5 1 10 0 111.591 3.945 -0.001 -0.001 0.043 N4 C19 #28 H19 10 1 5 0 109.495 1.849 0.019 0.023 0.261 H19 C19 #28 N4 5 1 10 0 109.495 1.849 0.001 0.000 0.043 N4 C19 #28 H20 10 1 5 0 108.558 0.912 0.019 0.011 0.261 H20 C19 #28 N4 5 1 10 0 108.558 0.912 0.001 0.000 0.043 H18 C19 #28 H19 5 1 5 0 108.220 -0.616 -0.001 0.000 0.115 H19 C19 #28 H18 5 1 5 0 108.220 -0.616 0.001 0.000 0.115 H18 C19 #28 H20 5 1 5 0 109.241 0.405 -0.001 0.000 0.115 H20 C19 #28 H18 5 1 5 0 109.241 0.405 0.001 0.000 0.115 H19 C19 #28 H20 5 1 5 0 109.722 0.886 0.001 0.000 0.115 H20 C19 #28 H19 5 1 5 0 109.722 0.886 0.001 0.000 0.115 N4 C20 #29 H21 10 1 5 0 109.211 1.565 0.018 0.018 0.261 H21 C20 #29 N4 5 1 10 0 109.211 1.565 0.001 0.000 0.043 N4 C20 #29 H22 10 1 5 0 111.884 4.238 0.018 0.050 0.261 H22 C20 #29 N4 5 1 10 0 111.884 4.238 0.000 0.000 0.043 N4 C20 #29 H23 10 1 5 0 108.601 0.955 0.018 0.011 0.261 H23 C20 #29 N4 5 1 10 0 108.601 0.955 0.001 0.000 0.043 H21 C20 #29 H22 5 1 5 0 108.557 -0.279 0.001 0.000 0.115 H22 C20 #29 H21 5 1 5 0 108.557 -0.279 0.000 0.000 0.115 H21 C20 #29 H23 5 1 5 0 109.658 0.822 0.001 0.000 0.115 H23 C20 #29 H21 5 1 5 0 109.658 0.822 0.001 0.000 0.115 H22 C20 #29 H23 5 1 5 0 108.911 0.075 0.000 0.000 0.115 H23 C20 #29 H22 5 1 5 0 108.911 0.075 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4403 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 H1 H2 #31 57 56 36 36 -2.981 0.004 0.020 C1 N1 H2 H1 #30 57 56 36 36 2.985 0.004 0.020 H1 N1 H2 C1 #3 36 56 36 57 -2.849 0.004 0.020 C1 N2 H3 H4 #33 57 56 36 36 7.189 0.023 0.020 C1 N2 H4 H3 #32 57 56 36 36 -7.087 0.022 0.020 H3 N2 H4 C1 #3 36 56 36 57 6.845 0.021 0.020 N1 C1 N2 N3 #4 56 57 56 56 2.173 0.016 0.158 N1 C1 N3 N2 #2 56 57 56 56 -2.188 0.017 0.158 N2 C1 N3 N1 #1 56 57 56 56 2.294 0.018 0.158 C1 N3 C2 H5 #34 57 56 37 36 2.615 0.003 0.020 C1 N3 H5 C2 #5 57 56 36 37 -2.354 0.002 0.020 C2 N3 H5 C1 #3 37 56 36 57 2.354 0.002 0.020 N3 C2 C3 C7 #10 56 37 37 37 3.068 0.007 0.035 N3 C2 C7 C3 #6 56 37 37 37 -3.266 0.008 0.035 C3 C2 C7 N3 #4 37 37 37 56 3.122 0.007 0.035 C2 C3 C4 H6 #35 37 37 37 5 0.880 0.000 0.015 C2 C3 H6 C4 #7 37 37 5 37 -0.885 0.000 0.015 C4 C3 H6 C2 #5 37 37 5 37 0.862 0.000 0.015 C3 C4 C5 H7 #36 37 37 37 5 -0.234 0.000 0.015 C3 C4 H7 C5 #8 37 37 5 37 0.231 0.000 0.015 C5 C4 H7 C3 #6 37 37 5 37 -0.233 0.000 0.015 C4 C5 C6 C8 #11 37 37 37 3 -0.531 0.000 0.027 C4 C5 C8 C6 #9 37 37 3 37 0.527 0.000 0.027 C6 C5 C8 C4 #7 37 37 3 37 -0.554 0.000 0.027 C5 C6 C7 H8 #37 37 37 37 5 -0.996 0.000 0.015 C5 C6 H8 C7 #10 37 37 5 37 1.000 0.000 0.015 C7 C6 H8 C5 #8 37 37 5 37 -0.980 0.000 0.015 C2 C7 C6 H9 #38 37 37 37 5 2.853 0.003 0.015 C2 C7 H9 C6 #9 37 37 5 37 -2.895 0.003 0.015 C6 C7 H9 C2 #5 37 37 5 37 2.776 0.003 0.015 C5 C8 O1 O2 #13 37 3 7 6 0.000 0.000 0.127 C5 C8 O2 O1 #12 37 3 6 7 0.000 0.000 0.127 O1 C8 O2 C5 #8 7 3 6 37 0.000 0.000 0.127 O2 C9 C10 C14 #19 6 37 37 37 4.017 0.017 0.048 O2 C9 C14 C10 #15 6 37 37 37 -4.186 0.018 0.048 C10 C9 C14 O2 #13 37 37 37 6 4.171 0.018 0.048 C9 C10 C11 H10 #39 37 37 37 5 -0.181 0.000 0.015 C9 C10 H10 C11 #16 37 37 5 37 0.183 0.000 0.015 C11 C10 H10 C9 #14 37 37 5 37 -0.181 0.000 0.015 C10 C11 C12 H11 #40 37 37 37 5 -0.677 0.000 0.015 C10 C11 H11 C12 #17 37 37 5 37 0.670 0.000 0.015 C12 C11 H11 C10 #15 37 37 5 37 -0.676 0.000 0.015 C11 C12 C13 C15 #20 37 37 37 1 -0.355 0.000 0.040 C11 C12 C15 C13 #18 37 37 1 37 0.357 0.000 0.040 C13 C12 C15 C11 #16 37 37 1 37 -0.360 0.000 0.040 C12 C13 C14 H12 #41 37 37 37 5 -0.273 0.000 0.015 C12 C13 H12 C14 #19 37 37 5 37 0.273 0.000 0.015 C14 C13 H12 C12 #17 37 37 5 37 -0.270 0.000 0.015 C9 C14 C13 H13 #42 37 37 37 5 -0.219 0.000 0.015 C9 C14 H13 C13 #18 37 37 5 37 0.222 0.000 0.015 C13 C14 H13 C9 #14 37 37 5 37 -0.220 0.000 0.015 C15 C16 O3 O4 #23 1 3 7 6 1.761 0.010 0.141 C15 C16 O4 O3 #22 1 3 6 7 -1.510 0.007 0.141 O3 C16 O4 C15 #20 7 3 6 1 1.728 0.009 0.141 C17 C18 O5 N4 #27 1 3 7 10 -1.082 0.003 0.129 C17 C18 N4 O5 #26 1 3 10 7 1.045 0.003 0.129 O5 C18 N4 C17 #24 7 3 10 1 -1.099 0.003 0.129 C18 N4 C19 C20 #29 3 10 1 1 -15.113 -0.100 -0.020 C18 N4 C20 C19 #28 3 10 1 1 14.243 -0.089 -0.020 C19 N4 C20 C18 #25 1 10 1 3 -13.978 -0.086 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0156 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #3 N2 #2 H3 56 57 56 36 0 3.591 0.124 0.000 4.688 0.107 N1 C1 #3 N2 #2 H4 56 57 56 36 0 -168.050 0.211 0.000 4.688 0.107 N1 C1 #3 N3 #4 C2 56 57 56 37 0 -162.236 0.559 0.000 6.000 0.000 N1 C1 #3 N3 #4 H5 56 57 56 36 0 20.693 0.664 0.000 4.688 0.107 N2 C1 #3 N1 #1 H1 56 57 56 36 0 -177.203 0.012 0.000 4.688 0.107 N2 C1 #3 N1 #1 H2 56 57 56 36 0 -0.704 0.108 0.000 4.688 0.107 N2 C1 #3 N3 #4 C2 56 57 56 37 0 20.380 0.728 0.000 6.000 0.000 N2 C1 #3 N3 #4 H5 56 57 56 36 0 -156.692 0.769 0.000 4.688 0.107 C1 N3 #4 C2 #5 C3 57 56 37 37 0 -157.774 0.687 0.000 4.800 0.000 C1 N3 #4 C2 #5 C7 57 56 37 37 0 25.902 0.916 0.000 4.800 0.000 N3 C1 #3 N1 #1 H1 56 57 56 36 0 5.275 0.145 0.000 4.688 0.107 N3 C1 #3 N1 #1 H2 56 57 56 36 0 -178.226 0.005 0.000 4.688 0.107 N3 C1 #3 N2 #2 H3 56 57 56 36 0 -179.007 0.001 0.000 4.688 0.107 N3 C1 #3 N2 #2 H4 56 57 56 36 0 9.351 0.224 0.000 4.688 0.107 N3 C2 #5 C3 #6 C4 56 37 37 37 0 -178.936 0.002 0.000 7.000 0.000 N3 C2 #5 C3 #6 H6 56 37 37 5 0 2.092 0.009 0.000 7.000 0.000 N3 C2 #5 C7 #10 C6 56 37 37 37 0 178.562 0.004 0.000 7.000 0.000 N3 C2 #5 C7 #10 H9 56 37 37 5 0 1.921 0.008 0.000 7.000 0.000 C2 C3 #6 C4 #7 C5 37 37 37 37 0 1.068 0.002 0.000 7.000 0.000 C2 C3 #6 C4 #7 H7 37 37 37 5 0 -179.200 0.001 0.000 7.000 0.000 C2 C7 #10 C6 #9 C5 37 37 37 37 0 -0.775 0.001 0.000 7.000 0.000 C2 C7 #10 C6 #9 H8 37 37 37 5 0 -179.638 0.000 0.000 7.000 0.000 C3 C2 #5 N3 #4 H5 37 37 56 36 0 19.298 0.524 0.000 4.800 0.000 C3 C2 #5 C7 #10 C6 37 37 37 37 0 2.304 0.011 0.000 7.000 0.000 C3 C2 #5 C7 #10 H9 37 37 37 5 0 -174.338 0.068 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.481 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C8 37 37 37 3 0 179.880 0.000 0.000 7.000 0.000 C4 C3 #6 C2 #5 C7 37 37 37 37 0 -2.450 0.013 0.000 7.000 0.000 C4 C5 #8 C6 #9 C7 37 37 37 37 0 -0.626 0.001 0.000 7.000 0.000 C4 C5 #8 C6 #9 H8 37 37 37 5 0 178.214 0.007 0.000 7.000 0.000 C4 C5 #8 C8 #11 O1 37 37 3 7 1 1.367 0.001 0.000 2.256 0.000 C4 C5 #8 C8 #11 O2 37 37 3 6 1 -178.577 0.001 0.000 1.743 0.000 C5 C4 #7 C3 #6 H6 37 37 37 5 0 -179.933 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 H9 37 37 37 5 0 176.004 0.034 0.000 7.000 0.000 C5 C8 #11 O2 #13 C9 37 3 6 37 2 -179.595 0.000 0.000 5.500 0.000 C6 C5 #8 C4 #7 H7 37 37 37 5 0 -179.249 0.001 0.000 7.000 0.000 C6 C5 #8 C8 #11 O1 37 37 3 7 1 -179.261 0.000 0.000 2.256 0.000 C6 C5 #8 C8 #11 O2 37 37 3 6 1 0.795 0.000 0.000 1.743 0.000 C7 C2 #5 N3 #4 H5 37 37 56 36 0 -157.026 0.731 0.000 4.800 0.000 C7 C2 #5 C3 #6 H6 37 37 37 5 0 178.577 0.004 0.000 7.000 0.000 C7 C6 #9 C5 #8 C8 37 37 37 3 0 -179.993 0.000 0.000 7.000 0.000 C8 C5 #8 C4 #7 H7 3 37 37 5 0 0.150 0.000 0.000 7.000 0.000 C8 C5 #8 C6 #9 H8 3 37 37 5 0 -1.153 0.003 0.000 7.000 0.000 C8 O2 #13 C9 #14 C10 3 6 37 37 0 -123.015 1.811 0.000 2.576 0.000 C8 O2 #13 C9 #14 C14 3 6 37 37 0 61.695 1.997 0.000 2.576 0.000 O1 C8 #11 O2 #13 C9 7 3 6 37 0 0.464 0.189 0.635 5.890 -0.446 O2 C9 #14 C10 #15 C11 6 37 37 37 0 -176.980 0.019 0.000 7.000 0.000 O2 C9 #14 C10 #15 H10 6 37 37 5 0 2.810 0.017 0.000 7.000 0.000 O2 C9 #14 C14 #19 C13 6 37 37 37 0 176.833 0.021 0.000 7.000 0.000 O2 C9 #14 C14 #19 H13 6 37 37 5 0 -3.423 0.025 0.000 7.000 0.000 C9 C10 #15 C11 #16 C12 37 37 37 37 0 0.609 0.001 0.000 7.000 0.000 C9 C10 #15 C11 #16 H11 37 37 37 5 0 179.832 0.000 0.000 7.000 0.000 C9 C14 #19 C13 #18 C12 37 37 37 37 0 -0.709 0.001 0.000 7.000 0.000 C9 C14 #19 C13 #18 H12 37 37 37 5 0 179.604 0.000 0.000 7.000 0.000 C10 C9 #14 C14 #19 C13 37 37 37 37 0 1.723 0.006 0.000 7.000 0.000 C10 C9 #14 C14 #19 H13 37 37 37 5 0 -178.532 0.005 0.000 7.000 0.000 C10 C11 #16 C12 #17 C13 37 37 37 37 0 0.373 0.000 0.000 7.000 0.000 C10 C11 #16 C12 #17 C15 37 37 37 1 0 179.963 0.000 0.000 7.000 0.000 C11 C10 #15 C9 #14 C14 37 37 37 37 0 -1.673 0.006 0.000 7.000 0.000 C11 C12 #17 C13 #18 C14 37 37 37 37 0 -0.322 0.000 0.000 7.000 0.000 C11 C12 #17 C13 #18 H12 37 37 37 5 0 179.361 0.001 0.000 7.000 0.000 C11 C12 #17 C15 #20 C16 37 37 1 3 0 -69.931 0.013 0.000 0.000 0.200 C11 C12 #17 C15 #20 H14 37 37 1 5 0 168.567 0.017 0.000 -0.420 0.391 C11 C12 #17 C15 #20 H15 37 37 1 5 0 51.330 -0.236 0.000 -0.420 0.391 C12 C11 #16 C10 #15 H10 37 37 37 5 0 -179.183 0.001 0.000 7.000 0.000 C12 C13 #18 C14 #19 H13 37 37 37 5 0 179.543 0.000 0.000 7.000 0.000 C12 C15 #20 C16 #21 O3 37 1 3 7 0 -27.742 0.310 0.000 0.400 0.400 C12 C15 #20 C16 #21 O4 37 1 3 6 0 154.126 0.194 0.000 0.400 0.300 C13 C12 #17 C11 #16 H11 37 37 37 5 0 -178.843 0.003 0.000 7.000 0.000 C13 C12 #17 C15 #20 C16 37 37 1 3 0 109.653 0.186 0.000 0.000 0.200 C13 C12 #17 C15 #20 H14 37 37 1 5 0 -11.849 0.337 0.000 -0.420 0.391 C13 C12 #17 C15 #20 H15 37 37 1 5 0 -129.086 0.116 0.000 -0.420 0.391 C14 C9 #14 C10 #15 H10 37 37 37 5 0 178.117 0.008 0.000 7.000 0.000 C14 C13 #18 C12 #17 C15 37 37 37 1 0 -179.909 0.000 0.000 7.000 0.000 C15 C12 #17 C11 #16 H11 1 37 37 5 0 0.748 0.001 0.000 7.000 0.000 C15 C12 #17 C13 #18 H12 1 37 37 5 0 -0.226 0.000 0.000 7.000 0.000 C15 C16 #21 O4 #23 C17 1 3 6 1 0 -170.623 0.159 -1.244 5.482 0.365 C16 O4 #23 C17 #24 C18 3 6 1 3 0 73.648 0.024 0.000 0.000 0.200 C16 O4 #23 C17 #24 H16 3 6 1 5 0 -50.696 0.449 0.572 0.000 -0.304 C16 O4 #23 C17 #24 H17 3 6 1 5 0 -168.204 -0.022 0.572 0.000 -0.304 O3 C16 #21 C15 #20 H14 7 3 1 5 0 95.404 -0.899 0.659 -1.407 0.308 O3 C16 #21 C15 #20 H15 7 3 1 5 0 -148.221 -0.173 0.659 -1.407 0.308 O3 C16 #21 O4 #23 C17 7 3 6 1 0 11.210 0.090 0.682 7.184 -0.935 O4 C16 #21 C15 #20 H14 6 3 1 5 0 -82.728 -0.510 0.000 -0.624 0.330 O4 C16 #21 C15 #20 H15 6 3 1 5 0 33.646 -0.058 0.000 -0.624 0.330 O4 C17 #24 C18 #25 O5 6 1 3 7 0 5.384 -0.524 -0.395 0.730 -0.139 O4 C17 #24 C18 #25 N4 6 1 3 10 0 -175.831 0.006 0.000 0.400 0.300 C17 C18 #25 N4 #27 C19 1 3 10 1 0 10.688 1.322 0.647 6.159 0.507 C17 C18 #25 N4 #27 C20 1 3 10 1 0 173.491 0.096 0.647 6.159 0.507 C18 N4 #27 C19 #28 H18 3 10 1 5 0 -34.060 -1.483 -2.099 1.363 0.021 C18 N4 #27 C19 #28 H19 3 10 1 5 0 -153.848 0.166 -2.099 1.363 0.021 C18 N4 #27 C19 #28 H20 3 10 1 5 0 86.385 0.250 -2.099 1.363 0.021 C18 N4 #27 C20 #29 H21 3 10 1 5 0 143.627 0.289 -2.099 1.363 0.021 C18 N4 #27 C20 #29 H22 3 10 1 5 0 23.419 -1.783 -2.099 1.363 0.021 C18 N4 #27 C20 #29 H23 3 10 1 5 0 -96.825 0.433 -2.099 1.363 0.021 O5 C18 #25 C17 #24 H16 7 3 1 5 0 129.177 -0.434 0.659 -1.407 0.308 O5 C18 #25 C17 #24 H17 7 3 1 5 0 -112.115 -0.707 0.659 -1.407 0.308 O5 C18 #25 N4 #27 C19 7 3 10 1 0 -170.547 0.159 -0.319 6.294 -0.147 O5 C18 #25 N4 #27 C20 7 3 10 1 0 -7.744 -0.344 -0.319 6.294 -0.147 N4 C18 #25 C17 #24 H16 10 3 1 5 0 -52.039 0.102 -0.412 0.693 0.087 N4 C18 #25 C17 #24 H17 10 3 1 5 0 66.670 0.299 -0.412 0.693 0.087 C19 N4 #27 C20 #29 H21 1 10 1 5 0 -52.270 0.031 0.000 0.000 0.779 C19 N4 #27 C20 #29 H22 1 10 1 5 0 -172.478 0.030 0.000 0.000 0.779 C19 N4 #27 C20 #29 H23 1 10 1 5 0 67.277 0.028 0.000 0.000 0.779 C20 N4 #27 C19 #28 H18 1 10 1 5 0 162.815 0.147 0.000 0.000 0.779 C20 N4 #27 C19 #28 H19 1 10 1 5 0 43.026 0.144 0.000 0.000 0.779 C20 N4 #27 C19 #28 H20 1 10 1 5 0 -76.741 0.140 0.000 0.000 0.779 H6 C3 #6 C4 #7 H7 5 37 37 5 0 -0.201 0.000 0.000 7.000 0.000 H8 C6 #9 C7 #10 H9 5 37 37 5 0 -2.859 0.017 0.000 7.000 0.000 H10 C10 #15 C11 #16 H11 5 37 37 5 0 0.041 0.000 0.000 7.000 0.000 H12 C13 #18 C14 #19 H13 5 37 37 5 0 -0.144 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.0803 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -115.609 55.324 112.945 -57.621 -179.707 8.774 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N1 #1 3.643 -0.035 0.192 -0.227 -20.274 3.975 0.064 C2 #5 N2 #2 2.950 1.146 2.030 -0.885 -24.955 3.975 0.064 C3 #6 N2 #2 4.229 -0.057 0.029 -0.086 11.254 3.975 0.064 C3 #6 C1 #3 3.659 -0.020 0.238 -0.258 -12.088 4.055 0.066 C4 #7 N3 #4 3.702 -0.047 0.157 -0.204 8.240 3.975 0.064 C5 #8 N3 #4 4.240 -0.056 0.028 -0.084 -5.523 3.975 0.064 C5 #8 C2 #5 2.820 3.632 5.384 -1.751 2.327 4.193 0.068 C6 #9 N2 #2 4.292 -0.054 0.024 -0.078 11.089 3.975 0.064 C6 #9 C1 #3 4.421 -0.053 0.021 -0.075 -13.368 4.055 0.066 C6 #9 N3 #4 3.754 -0.054 0.132 -0.187 8.129 3.975 0.064 C6 #9 C3 #6 2.789 4.046 5.924 -1.878 1.974 4.193 0.068 C7 #10 N1 #1 4.276 -0.055 0.025 -0.080 11.129 3.975 0.064 C7 #10 N2 #2 3.006 0.899 1.684 -0.786 15.758 3.975 0.064 C7 #10 C1 #3 3.034 1.061 1.924 -0.863 -14.536 4.055 0.066 C7 #10 C4 #7 2.788 4.053 5.933 -1.880 1.974 4.193 0.068 C8 #11 C2 #5 4.310 -0.061 0.035 -0.096 15.013 4.095 0.067 C8 #11 C3 #6 3.778 -0.042 0.184 -0.226 -6.185 4.095 0.067 C8 #11 C7 #10 3.821 -0.050 0.160 -0.210 -6.116 4.095 0.067 O1 #12 C3 #6 4.213 -0.052 0.024 -0.075 6.660 3.916 0.061 O1 #12 C4 #7 2.814 1.605 2.635 -1.030 7.435 3.916 0.061 O1 #12 C6 #9 3.651 -0.045 0.147 -0.192 5.753 3.916 0.061 O2 #13 C4 #7 3.640 -0.042 0.167 -0.209 2.354 3.936 0.063 O2 #13 C6 #9 2.718 2.558 3.924 -1.366 3.138 3.936 0.063 O2 #13 C7 #10 4.121 -0.058 0.035 -0.093 2.777 3.936 0.063 C9 #14 C4 #7 4.828 -0.043 0.011 -0.054 -0.843 4.193 0.068 C9 #14 C5 #8 3.649 0.042 0.377 -0.335 0.479 4.193 0.068 C9 #14 C6 #9 4.117 -0.067 0.086 -0.153 -0.986 4.193 0.068 C9 #14 O1 #12 2.765 1.955 3.107 -1.152 -4.160 3.916 0.061 C10 #15 C5 #8 4.601 -0.053 0.020 -0.074 -0.923 4.193 0.068 C10 #15 C8 #11 3.427 0.159 0.586 -0.426 -6.810 4.095 0.067 C10 #15 O1 #12 3.822 -0.060 0.083 -0.143 7.333 3.916 0.061 C11 #16 C8 #11 4.625 -0.047 0.014 -0.060 -6.753 4.095 0.067 C11 #16 O2 #13 3.666 -0.046 0.153 -0.199 2.338 3.936 0.063 C12 #17 O2 #13 4.188 -0.055 0.028 -0.083 2.614 3.936 0.063 C12 #17 C9 #14 2.789 4.037 5.912 -1.875 -1.038 4.193 0.068 C13 #18 C8 #11 4.324 -0.061 0.033 -0.094 -7.218 4.095 0.067 C13 #18 O1 #12 4.180 -0.053 0.026 -0.079 6.712 3.916 0.061 C13 #18 O2 #13 3.701 -0.051 0.136 -0.187 2.315 3.936 0.063 C13 #18 C10 #15 2.798 3.922 5.762 -1.840 1.968 4.193 0.068 C14 #19 C5 #8 4.372 -0.064 0.040 -0.103 -0.971 4.193 0.068 C14 #19 C8 #11 3.006 1.369 2.358 -0.989 -7.748 4.095 0.067 C14 #19 O1 #12 3.019 0.647 1.304 -0.657 9.250 3.916 0.061 C14 #19 C11 #16 2.797 3.935 5.780 -1.844 1.969 4.193 0.068 C15 #20 C9 #14 4.300 -0.060 0.033 -0.094 1.288 4.075 0.067 C15 #20 C10 #15 3.811 -0.051 0.155 -0.206 -1.979 4.075 0.067 C15 #20 C14 #19 3.817 -0.052 0.152 -0.204 -1.976 4.075 0.067 C16 #21 C10 #15 4.473 -0.054 0.021 -0.075 -7.258 4.095 0.067 C16 #21 C11 #16 3.192 0.606 1.280 -0.674 -7.595 4.095 0.067 C16 #21 C13 #18 3.540 0.057 0.403 -0.346 -6.858 4.095 0.067 C16 #21 C14 #19 4.728 -0.042 0.010 -0.052 -6.870 4.095 0.067 O3 #22 C10 #15 4.492 -0.039 0.010 -0.049 6.251 3.916 0.061 O3 #22 C11 #16 3.434 0.023 0.309 -0.286 8.149 3.916 0.061 O3 #22 C12 #17 2.919 1.026 1.841 -0.815 6.861 3.916 0.061 O3 #22 C13 #18 3.699 -0.052 0.125 -0.177 7.573 3.916 0.061 O4 #23 C11 #16 4.206 -0.055 0.027 -0.081 5.033 3.936 0.063 O4 #23 C12 #17 3.661 -0.045 0.156 -0.201 4.141 3.936 0.063 C17 #24 C15 #20 3.663 -0.049 0.169 -0.218 4.678 3.938 0.068 C17 #24 O3 #22 2.663 1.986 3.193 -1.208 -17.841 3.747 0.067 C18 #25 C15 #20 4.277 -0.057 0.025 -0.082 8.929 3.961 0.068 C18 #25 C16 #21 3.028 0.882 1.684 -0.802 30.339 3.984 0.068 C18 #25 O3 #22 3.123 0.206 0.656 -0.451 -33.943 3.776 0.066 O5 #26 C11 #16 4.215 -0.052 0.023 -0.075 6.658 3.916 0.061 O5 #26 C15 #20 3.970 -0.060 0.031 -0.091 -9.628 3.747 0.067 O5 #26 C16 #21 3.042 0.345 0.879 -0.534 -40.342 3.776 0.066 O5 #26 O3 #22 3.281 -0.062 0.168 -0.229 32.390 3.493 0.076 O5 #26 O4 #23 2.726 0.778 1.584 -0.807 21.986 3.526 0.076 N4 #27 C16 #21 4.274 -0.057 0.024 -0.081 -33.409 3.938 0.070 N4 #27 O3 #22 4.112 -0.053 0.019 -0.072 30.025 3.717 0.070 N4 #27 O4 #23 3.735 -0.071 0.073 -0.144 18.680 3.742 0.071 C19 #28 O4 #23 4.327 -0.044 0.011 -0.055 -9.790 3.771 0.068 C19 #28 C17 #24 2.918 1.235 2.179 -0.944 8.588 3.938 0.068 C19 #28 O5 #26 3.637 -0.065 0.097 -0.162 -11.555 3.747 0.067 C20 #29 C17 #24 3.840 -0.066 0.093 -0.160 6.552 3.938 0.068 C20 #29 O5 #26 2.752 1.349 2.328 -0.979 -15.202 3.747 0.067 H1 #30 N2 #2 3.225 -0.035 0.026 -0.061 -33.085 3.146 0.036 H1 #30 N3 #4 2.535 0.189 0.481 -0.292 -35.883 3.146 0.036 H2 #31 N2 #2 2.517 0.214 0.521 -0.306 -42.209 3.146 0.036 H2 #31 N3 #4 3.239 -0.035 0.025 -0.059 -28.202 3.146 0.036 H3 #32 N1 #1 2.522 0.207 0.510 -0.303 -42.129 3.146 0.036 H3 #32 N3 #4 3.277 -0.034 0.021 -0.055 -27.885 3.146 0.036 H3 #32 H2 #31 2.322 0.001 0.094 -0.093 28.354 2.614 0.022 H4 #33 N1 #1 3.213 -0.035 0.027 -0.063 -33.199 3.146 0.036 H4 #33 N3 #4 2.606 0.109 0.354 -0.245 -34.926 3.146 0.036 H4 #33 C2 #5 2.715 0.195 0.467 -0.271 16.808 3.403 0.031 H4 #33 C6 #9 3.660 -0.027 0.012 -0.039 -6.041 3.403 0.031 H4 #33 C7 #10 2.552 0.488 0.892 -0.403 -8.614 3.403 0.031 H5 #34 N1 #1 2.486 0.262 0.594 -0.331 -42.713 3.146 0.036 H5 #34 N2 #2 3.217 -0.035 0.027 -0.062 -33.166 3.146 0.036 H5 #34 C3 #6 2.565 0.457 0.847 -0.391 -6.428 3.403 0.031 H5 #34 C7 #10 3.336 -0.031 0.040 -0.071 -4.965 3.403 0.031 H5 #34 H1 #30 2.321 0.001 0.094 -0.094 28.362 2.614 0.022 H6 #35 N3 #4 2.631 0.343 0.695 -0.351 -11.532 3.409 0.033 H6 #35 C5 #8 3.404 -0.005 0.095 -0.099 0.932 3.793 0.025 H6 #35 C6 #9 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H6 #35 C7 #10 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H6 #35 H5 #34 2.373 0.033 0.155 -0.122 9.252 2.792 0.021 H7 #36 C2 #5 3.410 -0.006 0.093 -0.098 3.358 3.793 0.025 H7 #36 C6 #9 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H7 #36 C7 #10 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H7 #36 C8 #11 2.675 0.542 0.940 -0.398 8.690 3.633 0.027 H7 #36 O1 #12 2.502 0.449 0.867 -0.418 -11.127 3.280 0.036 H7 #36 H6 #35 2.453 0.070 0.219 -0.150 2.239 2.970 0.022 H8 #37 C2 #5 3.406 -0.005 0.094 -0.099 3.362 3.793 0.025 H8 #37 C3 #6 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H8 #37 C4 #7 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H8 #37 C8 #11 2.790 0.309 0.613 -0.304 8.337 3.633 0.027 H8 #37 O2 #13 2.392 0.919 1.513 -0.594 -4.743 3.325 0.035 H8 #37 C9 #14 3.691 -0.024 0.035 -0.059 1.098 3.793 0.025 H9 #38 N2 #2 2.552 0.522 0.949 -0.427 -18.502 3.409 0.033 H9 #38 C1 #3 2.842 0.180 0.430 -0.250 20.668 3.563 0.029 H9 #38 N3 #4 2.765 0.152 0.407 -0.255 -10.983 3.409 0.033 H9 #38 C3 #6 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H9 #38 C4 #7 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H9 #38 C5 #8 3.398 -0.004 0.097 -0.101 0.934 3.793 0.025 H9 #38 H4 #33 2.238 0.121 0.299 -0.178 9.796 2.792 0.021 H9 #38 H8 #37 2.431 0.084 0.242 -0.158 2.259 2.970 0.022 H10 #39 C8 #11 3.649 -0.027 0.026 -0.053 8.536 3.633 0.027 H10 #39 O2 #13 2.609 0.288 0.629 -0.340 -3.267 3.325 0.035 H10 #39 C12 #17 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025 H10 #39 C13 #18 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H10 #39 C14 #19 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H11 #40 C9 #14 3.390 -0.003 0.099 -0.102 0.896 3.793 0.025 H11 #40 C13 #18 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H11 #40 C14 #19 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H11 #40 C15 #20 2.734 0.369 0.702 -0.333 2.745 3.599 0.028 H11 #40 C16 #21 3.114 0.033 0.183 -0.150 10.375 3.633 0.027 H11 #40 O3 #22 3.463 -0.033 0.018 -0.051 -8.081 3.280 0.036 H11 #40 O5 #26 3.353 -0.035 0.027 -0.063 -8.344 3.280 0.036 H11 #40 H10 #39 2.468 0.061 0.205 -0.144 2.226 2.970 0.022 H12 #41 C9 #14 3.390 -0.003 0.100 -0.102 0.896 3.793 0.025 H12 #41 C10 #15 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H12 #41 C11 #16 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H12 #41 C15 #20 2.751 0.338 0.658 -0.320 2.727 3.599 0.028 H12 #41 C16 #21 3.732 -0.027 0.019 -0.046 8.680 3.633 0.027 H13 #42 C8 #11 2.916 0.155 0.383 -0.229 10.645 3.633 0.027 H13 #42 O1 #12 2.832 0.032 0.221 -0.188 -9.852 3.280 0.036 H13 #42 O2 #13 2.696 0.165 0.440 -0.276 -3.163 3.325 0.035 H13 #42 C10 #15 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H13 #42 C11 #16 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H13 #42 C12 #17 3.410 -0.006 0.093 -0.098 -1.550 3.793 0.025 H13 #42 H12 #41 2.463 0.063 0.209 -0.146 2.230 2.970 0.022 H14 #43 C11 #16 3.427 -0.008 0.087 -0.095 0.000 3.793 0.025 H14 #43 C13 #18 2.633 0.949 1.467 -0.518 0.000 3.793 0.025 H14 #43 C14 #19 4.023 -0.022 0.011 -0.033 0.000 3.793 0.025 H14 #43 O3 #22 2.976 -0.014 0.122 -0.136 0.000 3.280 0.036 H14 #43 O4 #23 2.777 0.088 0.316 -0.228 0.000 3.325 0.035 H14 #43 H12 #41 2.401 0.106 0.278 -0.172 0.000 2.970 0.022 H15 #44 C11 #16 2.735 0.621 1.028 -0.407 0.000 3.793 0.025 H15 #44 C13 #18 3.273 0.023 0.151 -0.128 0.000 3.793 0.025 H15 #44 O3 #22 3.245 -0.036 0.041 -0.078 0.000 3.280 0.036 H15 #44 O4 #23 2.437 0.736 1.262 -0.527 0.000 3.325 0.035 H15 #44 C17 #24 3.795 -0.026 0.014 -0.040 0.000 3.599 0.028 H15 #44 H11 #40 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022 H16 #45 C16 #21 2.559 0.908 1.437 -0.528 0.000 3.633 0.027 H16 #45 O3 #22 2.455 0.580 1.053 -0.473 0.000 3.280 0.036 H16 #45 O5 #26 3.179 -0.035 0.054 -0.089 0.000 3.280 0.036 H16 #45 N4 #27 2.761 0.294 0.605 -0.311 0.000 3.563 0.030 H16 #45 C19 #28 2.715 0.404 0.752 -0.348 0.000 3.599 0.028 H17 #46 C16 #21 3.241 -0.002 0.114 -0.116 0.000 3.633 0.027 H17 #46 O5 #26 3.053 -0.026 0.089 -0.116 0.000 3.280 0.036 H17 #46 N4 #27 2.812 0.221 0.497 -0.276 0.000 3.563 0.030 H17 #46 C19 #28 3.013 0.066 0.245 -0.178 0.000 3.599 0.028 H18 #47 C17 #24 2.536 0.924 1.462 -0.539 0.000 3.599 0.028 H18 #47 C18 #25 2.710 0.460 0.827 -0.366 0.000 3.633 0.027 H18 #47 C20 #29 3.390 -0.023 0.060 -0.083 0.000 3.599 0.028 H18 #47 H16 #45 2.276 0.251 0.493 -0.242 0.000 2.970 0.022 H18 #47 H17 #46 2.354 0.150 0.344 -0.195 0.000 2.970 0.022 H19 #48 C17 #24 3.897 -0.023 0.010 -0.033 0.000 3.599 0.028 H19 #48 C18 #25 3.359 -0.018 0.073 -0.091 0.000 3.633 0.027 H19 #48 C20 #29 2.616 0.646 1.087 -0.441 0.000 3.599 0.028 H20 #49 C17 #24 3.309 -0.017 0.080 -0.097 0.000 3.599 0.028 H20 #49 C18 #25 2.985 0.099 0.296 -0.197 0.000 3.633 0.027 H20 #49 C20 #29 2.850 0.198 0.453 -0.255 0.000 3.599 0.028 H20 #49 H16 #45 2.794 -0.018 0.047 -0.064 0.000 2.970 0.022 H21 #50 C18 #25 3.277 -0.008 0.100 -0.108 0.000 3.633 0.027 H21 #50 C19 #28 2.672 0.498 0.884 -0.386 0.000 3.599 0.028 H21 #50 H19 #48 2.354 0.150 0.345 -0.195 0.000 2.970 0.022 H22 #51 C18 #25 2.569 0.870 1.386 -0.515 0.000 3.633 0.027 H22 #51 O5 #26 2.368 0.903 1.498 -0.594 0.000 3.280 0.036 H22 #51 C19 #28 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H23 #52 C18 #25 2.991 0.095 0.289 -0.194 0.000 3.633 0.027 H23 #52 O5 #26 3.268 -0.036 0.038 -0.074 0.000 3.280 0.036 H23 #52 C19 #28 2.775 0.298 0.601 -0.303 0.000 3.599 0.028 H23 #52 H19 #48 2.986 -0.022 0.020 -0.042 0.000 2.970 0.022 H23 #52 H20 #49 2.725 -0.012 0.063 -0.076 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: P-NITROBENZYL 1BETA-METHOXYCARBAPENEM ESTER 981051416 New Structure Name/Conformational Index: JANDOR RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 C=C C3 #3 C=C N1 #4 NC=O C4 #5 CR4R C5 #6 CR4R C6 #7 C=ON C7 #8 CR C8 #9 CR O1 #10 OR O2 #11 OR C9 #12 CR S1 #13 S C10 #14 CB N2 #15 NPYD C11 #16 CB C12 #17 CB C13 #18 CB N3 #19 NPYD C14 #20 COO O3 #21 O=CO O4 #22 OC=O C15 #23 CR C16 #24 CB C17 #25 CB C18 #26 CB C19 #27 CB C20 #28 CB C21 #29 CB N4 #30 NO2 O5 #31 O2N O6 #32 O2N O7 #33 O=CN H1 #34 HC H2 #35 HC H3 #36 HC H4 #37 HC H5 #38 HC H6 #39 HC H7 #40 HC H8 #41 HC H9 #42 HC H10 #43 HC H11 #44 HC H12 #45 HC H13 #46 HC H14 #47 HC H15 #48 HC H16 #49 HC H17 #50 HOR H18 #51 HC H19 #52 HC H20 #53 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 2 C3 #3 2 N1 #4 10 C4 #5 20 C5 #6 20 C6 #7 3 C7 #8 1 C8 #9 1 O1 #10 6 O2 #11 6 C9 #12 1 S1 #13 15 C10 #14 37 N2 #15 38 C11 #16 37 C12 #17 37 C13 #18 37 N3 #19 38 C14 #20 3 O3 #21 7 O4 #22 6 C15 #23 1 C16 #24 37 C17 #25 37 C18 #26 37 C19 #27 37 C20 #28 37 C21 #29 37 N4 #30 45 O5 #31 32 O6 #32 32 O7 #33 7 H1 #34 5 H2 #35 5 H3 #36 5 H4 #37 5 H5 #38 5 H6 #39 5 H7 #40 5 H8 #41 5 H9 #42 5 H10 #43 5 H11 #44 5 H12 #45 5 H13 #46 5 H14 #47 5 H15 #48 5 H16 #49 5 H17 #50 21 H18 #51 5 H19 #52 5 H20 #53 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N1 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 O1 #10 0.000 O2 #11 0.000 C9 #12 0.000 S1 #13 0.000 C10 #14 0.000 N2 #15 0.000 C11 #16 0.000 C12 #17 0.000 C13 #18 0.000 N3 #19 0.000 C14 #20 0.000 O3 #21 0.000 O4 #22 0.000 C15 #23 0.000 C16 #24 0.000 C17 #25 0.000 C18 #26 0.000 C19 #27 0.000 C20 #28 0.000 C21 #29 0.000 N4 #30 0.000 O5 #31 0.000 O6 #32 0.000 O7 #33 0.000 H1 #34 0.000 H2 #35 0.000 H3 #36 0.000 H4 #37 0.000 H5 #38 0.000 H6 #39 0.000 H7 #40 0.000 H8 #41 0.000 H9 #42 0.000 H10 #43 0.000 H11 #44 0.000 H12 #45 0.000 H13 #46 0.000 H14 #47 0.000 H15 #48 0.000 H16 #49 0.000 H17 #50 0.000 H18 #51 0.000 H19 #52 0.000 H20 #53 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.418 C2 #2 -0.037 C3 #3 0.123 N1 #4 -0.394 C4 #5 0.225 C5 #6 0.053 C6 #7 0.577 C7 #8 0.280 C8 #9 0.000 O1 #10 -0.680 O2 #11 -0.560 C9 #12 0.280 S1 #13 -0.203 C10 #14 0.722 N2 #15 -0.620 C11 #16 0.160 C12 #17 -0.150 C13 #18 0.160 N3 #19 -0.620 C14 #20 0.706 O3 #21 -0.570 O4 #22 -0.430 C15 #23 0.423 C16 #24 -0.143 C17 #25 -0.150 C18 #26 -0.150 C19 #27 0.133 C20 #28 -0.150 C21 #29 -0.150 N4 #30 0.907 O5 #31 -0.520 O6 #32 -0.520 O7 #33 -0.570 H1 #34 0.000 H2 #35 0.000 H3 #36 0.000 H4 #37 0.000 H5 #38 0.000 H6 #39 0.000 H7 #40 0.000 H8 #41 0.150 H9 #42 0.150 H10 #43 0.150 H11 #44 0.000 H12 #45 0.000 H13 #46 0.150 H14 #47 0.150 H15 #48 0.150 H16 #49 0.150 H17 #50 0.400 H18 #51 0.000 H19 #52 0.000 H20 #53 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 68.91082 Bond Stretching 4.74389 Angle Bending 20.19771 Out-of-Plane Bending -4.23023 Stretch-Bend 0.29248 Bond Torsion Rotatable Bonds 6.92934 Ring Bonds 22.93723 Total Torsion 29.86657 Nonbonded vdW Repulsion 118.68273 vdW Attraction -67.75001 Net vdW 50.93271 Electrostatic -32.89231 RMS gradient = 4.08E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 2 0 1.508 1.482 0.026 0.214 4.539 C1 #1 C4 #5 1 20 0 1.535 1.504 0.031 0.310 4.650 C1 #1 O2 #11 1 6 0 1.426 1.418 0.008 0.024 5.047 C1 #1 H1 #34 1 5 0 1.097 1.093 0.004 0.006 4.766 C2 #2 C3 #3 2 2 0 1.344 1.333 0.011 0.080 9.505 C2 #2 S1 #13 2 15 0 1.724 1.720 0.004 0.004 3.896 C3 #3 N1 #4 2 10 0 1.386 1.362 0.024 0.251 6.329 C3 #3 C14 #20 2 3 1 1.494 1.468 0.026 0.207 4.565 N1 #4 C4 #5 10 20 0 1.492 1.456 0.036 0.376 4.240 N1 #4 C6 #7 10 3 0 1.371 1.369 0.002 0.002 5.829 C4 #5 C5 #6 20 20 0 1.559 1.526 0.033 0.274 3.663 C4 #5 H2 #35 20 5 0 1.098 1.093 0.005 0.009 4.852 C5 #6 C6 #7 20 3 0 1.531 1.530 0.001 0.000 3.298 C5 #6 C7 #8 20 1 0 1.519 1.504 0.015 0.077 4.650 C5 #6 H3 #36 20 5 0 1.099 1.093 0.006 0.013 4.852 C6 #7 O7 #33 3 7 0 1.211 1.222 -0.011 0.121 12.950 C7 #8 C8 #9 1 1 0 1.522 1.508 0.014 0.060 4.258 C7 #8 O1 #10 1 6 0 1.425 1.418 0.007 0.017 5.047 C7 #8 H4 #37 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #9 H5 #38 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #9 H6 #39 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #9 H7 #40 1 5 0 1.094 1.093 0.001 0.001 4.766 O1 #10 H17 #50 6 21 0 0.974 0.972 0.002 0.003 7.794 O2 #11 C9 #12 6 1 0 1.422 1.418 0.004 0.005 5.047 C9 #12 H18 #51 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #12 H19 #52 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #12 H20 #53 1 5 0 1.093 1.093 0.000 0.000 4.766 S1 #13 C10 #14 15 37 0 1.780 1.765 0.015 0.059 3.565 C10 #14 N2 #15 37 38 0 1.344 1.333 0.011 0.048 5.737 C10 #14 N3 #19 37 38 0 1.348 1.333 0.015 0.092 5.737 N2 #15 C11 #16 38 37 0 1.345 1.333 0.012 0.062 5.737 C11 #16 C12 #17 37 37 0 1.374 1.374 0.000 0.000 5.573 C11 #16 H8 #41 37 5 0 1.086 1.084 0.002 0.002 5.306 C12 #17 C13 #18 37 37 0 1.374 1.374 0.000 0.000 5.573 C12 #17 H9 #42 37 5 0 1.081 1.084 -0.003 0.003 5.306 C13 #18 N3 #19 37 38 0 1.346 1.333 0.013 0.069 5.737 C13 #18 H10 #43 37 5 0 1.087 1.084 0.003 0.002 5.306 C14 #20 O3 #21 3 7 0 1.221 1.222 -0.001 0.000 12.950 C14 #20 O4 #22 3 6 0 1.359 1.355 0.004 0.007 5.801 O4 #22 C15 #23 6 1 0 1.431 1.418 0.013 0.059 5.047 C15 #23 C16 #24 1 37 0 1.510 1.486 0.024 0.199 4.957 C15 #23 H11 #44 1 5 0 1.097 1.093 0.004 0.006 4.766 C15 #23 H12 #45 1 5 0 1.096 1.093 0.003 0.004 4.766 C16 #24 C17 #25 37 37 0 1.403 1.374 0.029 0.311 5.573 C16 #24 C21 #29 37 37 0 1.403 1.374 0.029 0.324 5.573 C17 #25 C18 #26 37 37 0 1.397 1.374 0.023 0.208 5.573 C17 #25 H13 #46 37 5 0 1.089 1.084 0.005 0.010 5.306 C18 #26 C19 #27 37 37 0 1.401 1.374 0.027 0.269 5.573 C18 #26 H14 #47 37 5 0 1.088 1.084 0.004 0.005 5.306 C19 #27 C20 #28 37 37 0 1.399 1.374 0.025 0.245 5.573 C19 #27 N4 #30 37 45 0 1.468 1.431 0.037 0.422 4.705 C20 #28 C21 #29 37 37 0 1.397 1.374 0.023 0.195 5.573 C20 #28 H15 #48 37 5 0 1.088 1.084 0.004 0.005 5.306 C21 #29 H16 #49 37 5 0 1.090 1.084 0.006 0.013 5.306 N4 #30 O5 #31 45 32 0 1.240 1.233 0.007 0.032 9.420 N4 #30 O6 #32 45 32 0 1.240 1.233 0.007 0.032 9.420 TOTAL BOND STRAIN ENERGY = 4.7439 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 2 1 20 0 102.283 107.448 -5.165 0.638 1.053 C2 C1 #1 O2 2 1 6 0 111.385 108.699 2.686 0.167 1.074 C2 C1 #1 H1 2 1 5 0 111.802 110.292 1.510 0.031 0.632 C4 C1 #1 O2 20 1 6 0 109.190 108.202 0.988 0.027 1.293 C4 C1 #1 H1 20 1 5 0 109.603 111.000 -1.397 0.031 0.706 O2 C1 #1 H1 6 1 5 0 112.104 108.577 3.527 0.208 0.781 C1 C2 #2 C3 1 2 2 0 111.096 122.141 -11.045 1.936 0.672 C1 C2 #2 S1 1 2 15 0 121.408 119.465 1.943 0.077 0.939 C3 C2 #2 S1 2 2 15 0 127.476 121.553 5.923 0.686 0.931 C2 C3 #3 N1 2 2 10 0 112.414 120.828 -8.414 1.648 1.003 C2 C3 #3 C14 2 2 3 1 126.905 111.297 15.608 2.593 0.545 N1 C3 #3 C14 10 2 3 1 120.678 115.698 4.980 0.545 1.039 C3 N1 #4 C4 2 10 20 0 108.160 111.544 -3.384 0.291 1.132 C3 N1 #4 C6 2 10 3 0 120.019 120.703 -0.684 0.010 1.000 C4 N1 #4 C6 20 10 3 4 94.331 93.349 0.982 0.029 1.371 C1 C4 #5 N1 1 20 10 0 106.031 110.057 -4.026 0.402 1.100 C1 C4 #5 C5 1 20 20 0 123.308 113.313 9.995 1.023 0.502 C1 C4 #5 H2 1 20 5 0 111.431 114.057 -2.626 0.064 0.417 N1 C4 #5 C5 10 20 20 4 87.188 87.497 -0.309 0.003 1.468 N1 C4 #5 H2 10 20 5 0 110.449 112.010 -1.561 0.036 0.663 C5 C4 #5 H2 20 20 5 0 114.588 113.940 0.648 0.005 0.564 C4 C5 #6 C6 20 20 3 4 85.672 88.961 -3.289 0.370 1.524 C4 C5 #6 C7 20 20 1 0 119.110 113.313 5.797 0.355 0.502 C4 C5 #6 H3 20 20 5 0 114.181 113.940 0.241 0.001 0.564 C6 C5 #6 C7 3 20 1 0 115.959 114.940 1.019 0.020 0.906 C6 C5 #6 H3 3 20 5 0 109.603 112.989 -3.386 0.161 0.624 C7 C5 #6 H3 1 20 5 0 110.158 114.057 -3.899 0.143 0.417 N1 C6 #7 C5 10 3 20 4 92.797 92.724 0.073 0.000 1.338 N1 C6 #7 O7 10 3 7 0 132.047 127.152 4.895 0.460 0.907 C5 C6 #7 O7 20 3 7 0 134.881 129.492 5.389 0.437 0.713 C5 C7 #8 C8 20 1 1 0 110.146 108.659 1.487 0.049 1.021 C5 C7 #8 O1 20 1 6 0 110.302 108.202 2.100 0.123 1.293 C5 C7 #8 H4 20 1 5 0 109.935 111.000 -1.065 0.018 0.706 C8 C7 #8 O1 1 1 6 0 108.479 108.133 0.346 0.003 0.992 C8 C7 #8 H4 1 1 5 0 109.657 110.549 -0.892 0.011 0.636 O1 C7 #8 H4 6 1 5 0 108.282 108.577 -0.295 0.001 0.781 C7 C8 #9 H5 1 1 5 0 110.557 110.549 0.008 0.000 0.636 C7 C8 #9 H6 1 1 5 0 111.041 110.549 0.492 0.003 0.636 C7 C8 #9 H7 1 1 5 0 111.349 110.549 0.800 0.009 0.636 H5 C8 #9 H6 5 1 5 0 106.814 108.836 -2.022 0.047 0.516 H5 C8 #9 H7 5 1 5 0 108.702 108.836 -0.134 0.000 0.516 H6 C8 #9 H7 5 1 5 0 108.225 108.836 -0.611 0.004 0.516 C7 O1 #10 H17 1 6 21 0 107.439 106.503 0.936 0.015 0.793 C1 O2 #11 C9 1 6 1 0 112.706 106.926 5.780 0.841 1.197 O2 C9 #12 H18 6 1 5 0 111.014 108.577 2.437 0.100 0.781 O2 C9 #12 H19 6 1 5 0 110.214 108.577 1.637 0.045 0.781 O2 C9 #12 H20 6 1 5 0 108.284 108.577 -0.293 0.001 0.781 H18 C9 #12 H19 5 1 5 0 110.140 108.836 1.304 0.019 0.516 H18 C9 #12 H20 5 1 5 0 108.603 108.836 -0.233 0.001 0.516 H19 C9 #12 H20 5 1 5 0 108.515 108.836 -0.321 0.001 0.516 C2 S1 #13 C10 2 15 37 0 100.524 96.942 3.582 0.374 1.362 S1 C10 #14 N2 15 37 38 0 116.545 119.421 -2.876 0.190 1.027 S1 C10 #14 N3 15 37 38 0 118.984 119.421 -0.437 0.004 1.027 N2 C10 #14 N3 38 37 38 0 124.470 128.938 -4.468 0.327 0.725 C10 N2 #15 C11 37 38 37 0 116.588 115.406 1.182 0.033 1.085 N2 C11 #16 C12 38 37 37 0 123.506 126.139 -2.633 0.092 0.596 N2 C11 #16 H8 38 37 5 0 115.248 115.588 -0.340 0.002 0.693 C12 C11 #16 H8 37 37 5 0 121.246 120.571 0.675 0.006 0.563 C11 C12 #17 C13 37 37 37 0 115.461 119.977 -4.516 0.309 0.669 C11 C12 #17 H9 37 37 5 0 122.221 120.571 1.650 0.033 0.563 C13 C12 #17 H9 37 37 5 0 122.318 120.571 1.747 0.037 0.563 C12 C13 #18 N3 37 37 38 0 123.552 126.139 -2.587 0.089 0.596 C12 C13 #18 H10 37 37 5 0 121.106 120.571 0.535 0.004 0.563 N3 C13 #18 H10 38 37 5 0 115.342 115.588 -0.246 0.001 0.693 C10 N3 #19 C13 37 38 37 0 116.408 115.406 1.002 0.024 1.085 C3 C14 #20 O3 2 3 7 1 125.275 122.623 2.652 0.142 0.936 C3 C14 #20 O4 2 3 6 1 109.564 106.510 3.054 0.186 0.932 O3 C14 #20 O4 7 3 6 0 125.139 124.425 0.714 0.013 1.155 C14 O4 #22 C15 3 6 1 0 115.286 108.055 7.231 1.005 0.923 O4 C15 #23 C16 6 1 37 0 111.101 107.978 3.123 0.184 0.878 O4 C15 #23 H11 6 1 5 0 111.091 108.577 2.514 0.106 0.781 O4 C15 #23 H12 6 1 5 0 107.392 108.577 -1.185 0.024 0.781 C16 C15 #23 H11 37 1 5 0 112.224 109.491 2.733 0.101 0.627 C16 C15 #23 H12 37 1 5 0 108.629 109.491 -0.862 0.010 0.627 H11 C15 #23 H12 5 1 5 0 106.131 108.836 -2.705 0.084 0.516 C15 C16 #24 C17 1 37 37 0 120.497 120.419 0.078 0.000 0.803 C15 C16 #24 C21 1 37 37 0 120.284 120.419 -0.135 0.000 0.803 C17 C16 #24 C21 37 37 37 0 119.218 119.977 -0.759 0.008 0.669 C16 C17 #25 C18 37 37 37 0 120.554 119.977 0.577 0.005 0.669 C16 C17 #25 H13 37 37 5 0 120.227 120.571 -0.344 0.001 0.563 C18 C17 #25 H13 37 37 5 0 119.209 120.571 -1.362 0.023 0.563 C17 C18 #26 C19 37 37 37 0 119.522 119.977 -0.455 0.003 0.669 C17 C18 #26 H14 37 37 5 0 119.086 120.571 -1.485 0.027 0.563 C19 C18 #26 H14 37 37 5 0 121.390 120.571 0.819 0.008 0.563 C18 C19 #27 C20 37 37 37 0 120.581 119.977 0.604 0.005 0.669 C18 C19 #27 N4 37 37 45 0 119.702 112.337 7.365 1.257 1.114 C20 C19 #27 N4 37 37 45 0 119.717 112.337 7.380 1.262 1.114 C19 C20 #28 C21 37 37 37 0 119.425 119.977 -0.552 0.004 0.669 C19 C20 #28 H15 37 37 5 0 121.582 120.571 1.011 0.013 0.563 C21 C20 #28 H15 37 37 5 0 118.988 120.571 -1.583 0.031 0.563 C16 C21 #29 C20 37 37 37 0 120.701 119.977 0.724 0.008 0.669 C16 C21 #29 H16 37 37 5 0 120.016 120.571 -0.555 0.004 0.563 C20 C21 #29 H16 37 37 5 0 119.262 120.571 -1.309 0.021 0.563 C19 N4 #30 O5 37 45 32 0 117.784 117.857 -0.073 0.000 1.298 C19 N4 #30 O6 37 45 32 0 117.866 117.857 0.009 0.000 1.298 O5 N4 #30 O6 32 45 32 0 124.349 128.036 -3.687 0.448 1.467 TOTAL ANGLE STRAIN ENERGY = 20.1977 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 2 1 20 0 102.283 -5.165 0.026 -0.102 0.300 C4 C1 #1 C2 20 1 2 0 102.283 -5.165 0.031 -0.122 0.300 C2 C1 #1 O2 2 1 6 0 111.385 2.686 0.026 0.032 0.183 O2 C1 #1 C2 6 1 2 0 111.385 2.686 0.008 0.022 0.387 C2 C1 #1 H1 2 1 5 0 111.802 1.510 0.026 0.023 0.234 H1 C1 #1 C2 5 1 2 0 111.802 1.510 0.004 0.001 0.088 C4 C1 #1 O2 20 1 6 0 109.190 0.988 0.031 0.023 0.300 O2 C1 #1 C4 6 1 20 0 109.190 0.988 0.008 0.006 0.300 C4 C1 #1 H1 20 1 5 0 109.603 -1.397 0.031 -0.036 0.327 H1 C1 #1 C4 5 1 20 0 109.603 -1.397 0.004 -0.001 0.069 O2 C1 #1 H1 6 1 5 0 112.104 3.527 0.008 0.032 0.436 H1 C1 #1 O2 5 1 6 0 112.104 3.527 0.004 0.000 0.013 C1 C2 #2 C3 1 2 2 0 111.096 -11.045 0.026 -0.148 0.203 C3 C2 #2 C1 2 2 1 0 111.096 -11.045 0.011 -0.063 0.207 C1 C2 #2 S1 1 2 15 0 121.408 1.943 0.026 0.038 0.300 S1 C2 #2 C1 15 2 1 0 121.408 1.943 0.004 0.009 0.500 C3 C2 #2 S1 2 2 15 0 127.476 5.923 0.011 0.049 0.300 S1 C2 #2 C3 15 2 2 0 127.476 5.923 0.004 0.027 0.500 C2 C3 #3 N1 2 2 10 0 112.414 -8.414 0.011 -0.069 0.300 N1 C3 #3 C2 10 2 2 0 112.414 -8.414 0.024 -0.153 0.300 C2 C3 #3 C14 2 2 3 2 126.905 15.608 0.011 0.067 0.155 C14 C3 #3 C2 3 2 2 2 126.905 15.608 0.026 0.113 0.112 N1 C3 #3 C14 10 2 3 1 120.678 4.980 0.024 0.090 0.300 C14 C3 #3 N1 3 2 10 1 120.678 4.980 0.026 0.097 0.300 C3 N1 #4 C4 2 10 20 0 108.160 -3.384 0.024 -0.061 0.300 C4 N1 #4 C3 20 10 2 0 108.160 -3.384 0.036 -0.093 0.300 C3 N1 #4 C6 2 10 3 0 120.019 -0.684 0.024 -0.012 0.300 C6 N1 #4 C3 3 10 2 0 120.019 -0.684 0.002 -0.001 0.300 C4 N1 #4 C6 20 10 3 4 94.331 0.982 0.036 0.027 0.300 C6 N1 #4 C4 3 10 20 4 94.331 0.982 0.002 0.002 0.300 C1 C4 #5 N1 1 20 10 0 106.031 -4.026 0.031 -0.095 0.300 N1 C4 #5 C1 10 20 1 0 106.031 -4.026 0.036 -0.110 0.300 C1 C4 #5 C5 1 20 20 0 123.308 9.995 0.031 0.141 0.179 C5 C4 #5 C1 20 20 1 0 123.308 9.995 0.033 0.003 0.004 C1 C4 #5 H2 1 20 5 0 111.431 -2.626 0.031 -0.060 0.290 H2 C4 #5 C1 5 20 1 0 111.431 -2.626 0.005 -0.003 0.098 N1 C4 #5 C5 10 20 20 4 87.188 -0.309 0.036 -0.008 0.300 C5 C4 #5 N1 20 20 10 4 87.188 -0.309 0.033 -0.008 0.300 N1 C4 #5 H2 10 20 5 0 110.449 -1.561 0.036 -0.043 0.300 H2 C4 #5 N1 5 20 10 0 110.449 -1.561 0.005 -0.002 0.100 C5 C4 #5 H2 20 20 5 0 114.588 0.648 0.033 0.004 0.079 H2 C4 #5 C5 5 20 20 0 114.588 0.648 0.005 0.001 0.101 C4 C5 #6 C6 20 20 3 4 85.672 -3.289 0.033 -0.120 0.437 C6 C5 #6 C4 3 20 20 4 85.672 -3.289 0.001 -0.007 0.607 C4 C5 #6 C7 20 20 1 0 119.110 5.797 0.033 0.002 0.004 C7 C5 #6 C4 1 20 20 0 119.110 5.797 0.015 0.040 0.179 C4 C5 #6 H3 20 20 5 0 114.181 0.241 0.033 0.002 0.079 H3 C5 #6 C4 5 20 20 0 114.181 0.241 0.006 0.000 0.101 C6 C5 #6 C7 3 20 1 0 115.959 1.019 0.001 0.001 0.300 C7 C5 #6 C6 1 20 3 0 115.959 1.019 0.015 0.012 0.300 C6 C5 #6 H3 3 20 5 0 109.603 -3.386 0.001 0.001 -0.049 H3 C5 #6 C6 5 20 3 0 109.603 -3.386 0.006 -0.009 0.171 C7 C5 #6 H3 1 20 5 0 110.158 -3.899 0.015 -0.044 0.290 H3 C5 #6 C7 5 20 1 0 110.158 -3.899 0.006 -0.006 0.098 N1 C6 #7 C5 10 3 20 4 92.797 0.073 0.002 0.000 0.300 C5 C6 #7 N1 20 3 10 4 92.797 0.073 0.001 0.000 0.300 N1 C6 #7 O7 10 3 7 0 132.047 4.895 0.002 0.009 0.353 O7 C6 #7 N1 7 3 10 0 132.047 4.895 -0.011 -0.107 0.771 C5 C6 #7 O7 20 3 7 0 134.881 5.389 0.001 -0.003 -0.181 O7 C6 #7 C5 7 3 20 0 134.881 5.389 -0.011 -0.132 0.865 C5 C7 #8 C8 20 1 1 0 110.146 1.487 0.015 0.017 0.300 C8 C7 #8 C5 1 1 20 0 110.146 1.487 0.014 0.016 0.300 C5 C7 #8 O1 20 1 6 0 110.302 2.100 0.015 0.024 0.300 O1 C7 #8 C5 6 1 20 0 110.302 2.100 0.007 0.011 0.300 C5 C7 #8 H4 20 1 5 0 109.935 -1.065 0.015 -0.013 0.327 H4 C7 #8 C5 5 1 20 0 109.935 -1.065 0.003 -0.001 0.069 C8 C7 #8 O1 1 1 6 0 108.479 0.346 0.014 0.002 0.173 O1 C7 #8 C8 6 1 1 0 108.479 0.346 0.007 0.002 0.417 C8 C7 #8 H4 1 1 5 0 109.657 -0.892 0.014 -0.007 0.227 H4 C7 #8 C8 5 1 1 0 109.657 -0.892 0.003 0.000 0.070 O1 C7 #8 H4 6 1 5 0 108.282 -0.295 0.007 -0.002 0.436 H4 C7 #8 O1 5 1 6 0 108.282 -0.295 0.003 0.000 0.013 C7 C8 #9 H5 1 1 5 0 110.557 0.008 0.014 0.000 0.227 H5 C8 #9 C7 5 1 1 0 110.557 0.008 0.002 0.000 0.070 C7 C8 #9 H6 1 1 5 0 111.041 0.492 0.014 0.004 0.227 H6 C8 #9 C7 5 1 1 0 111.041 0.492 0.003 0.000 0.070 C7 C8 #9 H7 1 1 5 0 111.349 0.800 0.014 0.006 0.227 H7 C8 #9 C7 5 1 1 0 111.349 0.800 0.001 0.000 0.070 H5 C8 #9 H6 5 1 5 0 106.814 -2.022 0.002 -0.001 0.115 H6 C8 #9 H5 5 1 5 0 106.814 -2.022 0.003 -0.002 0.115 H5 C8 #9 H7 5 1 5 0 108.702 -0.134 0.002 0.000 0.115 H7 C8 #9 H5 5 1 5 0 108.702 -0.134 0.001 0.000 0.115 H6 C8 #9 H7 5 1 5 0 108.225 -0.611 0.003 -0.001 0.115 H7 C8 #9 H6 5 1 5 0 108.225 -0.611 0.001 0.000 0.115 C7 O1 #10 H17 1 6 21 0 107.439 0.936 0.007 0.004 0.256 H17 O1 #10 C7 21 6 1 0 107.439 0.936 0.002 0.001 0.143 C1 O2 #11 C9 1 6 1 0 112.706 5.780 0.008 0.037 0.309 C9 O2 #11 C1 1 6 1 0 112.706 5.780 0.004 0.016 0.309 O2 C9 #12 H18 6 1 5 0 111.014 2.437 0.004 0.010 0.436 H18 C9 #12 O2 5 1 6 0 111.014 2.437 0.001 0.000 0.013 O2 C9 #12 H19 6 1 5 0 110.214 1.637 0.004 0.006 0.436 H19 C9 #12 O2 5 1 6 0 110.214 1.637 0.001 0.000 0.013 O2 C9 #12 H20 6 1 5 0 108.284 -0.293 0.004 -0.001 0.436 H20 C9 #12 O2 5 1 6 0 108.284 -0.293 0.000 0.000 0.013 H18 C9 #12 H19 5 1 5 0 110.140 1.304 0.001 0.000 0.115 H19 C9 #12 H18 5 1 5 0 110.140 1.304 0.001 0.001 0.115 H18 C9 #12 H20 5 1 5 0 108.603 -0.233 0.001 0.000 0.115 H20 C9 #12 H18 5 1 5 0 108.603 -0.233 0.000 0.000 0.115 H19 C9 #12 H20 5 1 5 0 108.515 -0.321 0.001 0.000 0.115 H20 C9 #12 H19 5 1 5 0 108.515 -0.321 0.000 0.000 0.115 C2 S1 #13 C10 2 15 37 0 100.524 3.582 0.004 0.010 0.300 C10 S1 #13 C2 37 15 2 0 100.524 3.582 0.015 0.041 0.300 S1 C10 #14 N2 15 37 38 0 116.545 -2.876 0.015 -0.055 0.500 N2 C10 #14 S1 38 37 15 0 116.545 -2.876 0.011 -0.024 0.300 S1 C10 #14 N3 15 37 38 0 118.984 -0.437 0.015 -0.008 0.500 N3 C10 #14 S1 38 37 15 0 118.984 -0.437 0.015 -0.005 0.300 N2 C10 #14 N3 38 37 38 0 124.470 -4.468 0.011 0.063 -0.516 N3 C10 #14 N2 38 37 38 0 124.470 -4.468 0.015 0.088 -0.516 C10 N2 #15 C11 37 38 37 0 116.588 1.182 0.011 -0.011 -0.342 C11 N2 #15 C10 37 38 37 0 116.588 1.182 0.012 -0.013 -0.342 N2 C11 #16 C12 38 37 37 0 123.506 -2.633 0.012 0.038 -0.466 C12 C11 #16 N2 37 37 38 0 123.506 -2.633 0.000 -0.001 -0.424 N2 C11 #16 H8 38 37 5 0 115.248 -0.340 0.012 -0.004 0.389 H8 C11 #16 N2 5 37 38 0 115.248 -0.340 0.002 -0.001 0.267 C12 C11 #16 H8 37 37 5 0 121.246 0.675 0.000 0.000 0.250 H8 C11 #16 C12 5 37 37 0 121.246 0.675 0.002 0.001 0.279 C11 C12 #17 C13 37 37 37 0 115.461 -4.516 0.000 -0.002 -0.411 C13 C12 #17 C11 37 37 37 0 115.461 -4.516 0.000 -0.002 -0.411 C11 C12 #17 H9 37 37 5 0 122.221 1.650 0.000 0.000 0.250 H9 C12 #17 C11 5 37 37 0 122.221 1.650 -0.003 -0.003 0.279 C13 C12 #17 H9 37 37 5 0 122.318 1.747 0.000 0.000 0.250 H9 C12 #17 C13 5 37 37 0 122.318 1.747 -0.003 -0.004 0.279 C12 C13 #18 N3 37 37 38 0 123.552 -2.587 0.000 -0.001 -0.424 N3 C13 #18 C12 38 37 37 0 123.552 -2.587 0.013 0.040 -0.466 C12 C13 #18 H10 37 37 5 0 121.106 0.535 0.000 0.000 0.250 H10 C13 #18 C12 5 37 37 0 121.106 0.535 0.003 0.001 0.279 N3 C13 #18 H10 38 37 5 0 115.342 -0.246 0.013 -0.003 0.389 H10 C13 #18 N3 5 37 38 0 115.342 -0.246 0.003 0.000 0.267 C10 N3 #19 C13 37 38 37 0 116.408 1.002 0.015 -0.013 -0.342 C13 N3 #19 C10 37 38 37 0 116.408 1.002 0.013 -0.011 -0.342 C3 C14 #20 O3 2 3 7 1 125.275 2.652 0.026 0.037 0.214 O3 C14 #20 C3 7 3 2 1 125.275 2.652 -0.001 -0.003 0.794 C3 C14 #20 O4 2 3 6 1 109.564 3.054 0.026 0.085 0.429 O4 C14 #20 C3 6 3 2 1 109.564 3.054 0.004 0.015 0.473 O3 C14 #20 O4 7 3 6 0 125.139 0.714 -0.001 -0.001 0.578 O4 C14 #20 O3 6 3 7 0 125.139 0.714 0.004 0.004 0.494 C14 O4 #22 C15 3 6 1 0 115.286 7.231 0.004 0.018 0.252 C15 O4 #22 C14 1 6 3 0 115.286 7.231 0.013 -0.036 -0.153 O4 C15 #23 C16 6 1 37 0 111.101 3.123 0.013 0.031 0.310 C16 C15 #23 O4 37 1 6 0 111.101 3.123 0.024 0.030 0.160 O4 C15 #23 H11 6 1 5 0 111.091 2.514 0.013 0.036 0.436 H11 C15 #23 O4 5 1 6 0 111.091 2.514 0.004 0.000 0.013 O4 C15 #23 H12 6 1 5 0 107.392 -1.185 0.013 -0.017 0.436 H12 C15 #23 O4 5 1 6 0 107.392 -1.185 0.003 0.000 0.013 C16 C15 #23 H11 37 1 5 0 112.224 2.733 0.024 0.048 0.287 H11 C15 #23 C16 5 1 37 0 112.224 2.733 0.004 0.002 0.074 C16 C15 #23 H12 37 1 5 0 108.629 -0.862 0.024 -0.015 0.287 H12 C15 #23 C16 5 1 37 0 108.629 -0.862 0.003 -0.001 0.074 H11 C15 #23 H12 5 1 5 0 106.131 -2.705 0.004 -0.003 0.115 H12 C15 #23 H11 5 1 5 0 106.131 -2.705 0.003 -0.003 0.115 C15 C16 #24 C17 1 37 37 0 120.497 0.078 0.024 0.002 0.485 C17 C16 #24 C15 37 37 1 0 120.497 0.078 0.029 0.002 0.311 C15 C16 #24 C21 1 37 37 0 120.284 -0.135 0.024 -0.004 0.485 C21 C16 #24 C15 37 37 1 0 120.284 -0.135 0.029 -0.003 0.311 C17 C16 #24 C21 37 37 37 0 119.218 -0.759 0.029 0.022 -0.411 C21 C16 #24 C17 37 37 37 0 119.218 -0.759 0.029 0.023 -0.411 C16 C17 #25 C18 37 37 37 0 120.554 0.577 0.029 -0.017 -0.411 C18 C17 #25 C16 37 37 37 0 120.554 0.577 0.023 -0.014 -0.411 C16 C17 #25 H13 37 37 5 0 120.227 -0.344 0.029 -0.006 0.250 H13 C17 #25 C16 5 37 37 0 120.227 -0.344 0.005 -0.001 0.279 C18 C17 #25 H13 37 37 5 0 119.209 -1.362 0.023 -0.020 0.250 H13 C17 #25 C18 5 37 37 0 119.209 -1.362 0.005 -0.005 0.279 C17 C18 #26 C19 37 37 37 0 119.522 -0.455 0.023 0.011 -0.411 C19 C18 #26 C17 37 37 37 0 119.522 -0.455 0.027 0.012 -0.411 C17 C18 #26 H14 37 37 5 0 119.086 -1.485 0.023 -0.022 0.250 H14 C18 #26 C17 5 37 37 0 119.086 -1.485 0.004 -0.004 0.279 C19 C18 #26 H14 37 37 5 0 121.390 0.819 0.027 0.014 0.250 H14 C18 #26 C19 5 37 37 0 121.390 0.819 0.004 0.002 0.279 C18 C19 #27 C20 37 37 37 0 120.581 0.604 0.027 -0.017 -0.411 C20 C19 #27 C18 37 37 37 0 120.581 0.604 0.025 -0.016 -0.411 C18 C19 #27 N4 37 37 45 0 119.702 7.365 0.027 0.147 0.300 N4 C19 #27 C18 45 37 37 0 119.702 7.365 0.037 0.203 0.300 C20 C19 #27 N4 37 37 45 0 119.717 7.380 0.025 0.141 0.300 N4 C19 #27 C20 45 37 37 0 119.717 7.380 0.037 0.204 0.300 C19 C20 #28 C21 37 37 37 0 119.425 -0.552 0.025 0.014 -0.411 C21 C20 #28 C19 37 37 37 0 119.425 -0.552 0.023 0.013 -0.411 C19 C20 #28 H15 37 37 5 0 121.582 1.011 0.025 0.016 0.250 H15 C20 #28 C19 5 37 37 0 121.582 1.011 0.004 0.003 0.279 C21 C20 #28 H15 37 37 5 0 118.988 -1.583 0.023 -0.022 0.250 H15 C20 #28 C21 5 37 37 0 118.988 -1.583 0.004 -0.004 0.279 C16 C21 #29 C20 37 37 37 0 120.701 0.724 0.029 -0.022 -0.411 C20 C21 #29 C16 37 37 37 0 120.701 0.724 0.023 -0.017 -0.411 C16 C21 #29 H16 37 37 5 0 120.016 -0.555 0.029 -0.010 0.250 H16 C21 #29 C16 5 37 37 0 120.016 -0.555 0.006 -0.002 0.279 C20 C21 #29 H16 37 37 5 0 119.262 -1.309 0.023 -0.019 0.250 H16 C21 #29 C20 5 37 37 0 119.262 -1.309 0.006 -0.005 0.279 C19 N4 #30 O5 37 45 32 0 117.784 -0.073 0.037 -0.002 0.300 O5 N4 #30 C19 32 45 37 0 117.784 -0.073 0.007 0.000 0.300 C19 N4 #30 O6 37 45 32 0 117.866 0.009 0.037 0.000 0.300 O6 N4 #30 C19 32 45 37 0 117.866 0.009 0.007 0.000 0.300 O5 N4 #30 O6 32 45 32 0 124.349 -3.687 0.007 -0.019 0.300 O6 N4 #30 O5 32 45 32 0 124.349 -3.687 0.007 -0.019 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2925 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 C3 S1 #13 1 2 2 15 -1.283 0.001 0.020 C1 C2 S1 C3 #3 1 2 15 2 1.402 0.001 0.020 C3 C2 S1 C1 #1 2 2 15 1 -1.508 0.001 0.020 C2 C3 N1 C14 #20 2 2 10 3 -0.491 0.000 0.020 C2 C3 C14 N1 #4 2 2 3 10 0.568 0.000 0.020 N1 C3 C14 C2 #2 10 2 3 2 -0.528 0.000 0.020 C3 N1 C4 C6 #7 2 10 20 3 56.191 -1.384 -0.020 C3 N1 C6 C4 #5 2 10 3 20 -65.758 -1.896 -0.020 C4 N1 C6 C3 #3 20 10 3 2 52.352 -1.202 -0.020 N1 C6 C5 O7 #33 10 3 20 7 4.065 0.047 0.129 N1 C6 O7 C5 #6 10 3 7 20 -5.472 0.085 0.129 C5 C6 O7 N1 #4 20 3 7 10 5.735 0.093 0.129 S1 C10 N2 N3 #19 15 37 38 38 0.361 0.000 0.035 S1 C10 N3 N2 #15 15 37 38 38 -0.369 0.000 0.035 N2 C10 N3 S1 #13 38 37 38 15 0.392 0.000 0.035 N2 C11 C12 H8 #41 38 37 37 5 0.159 0.000 0.046 N2 C11 H8 C12 #17 38 37 5 37 -0.147 0.000 0.046 C12 C11 H8 N2 #15 37 37 5 38 0.155 0.000 0.046 C11 C12 C13 H9 #42 37 37 37 5 0.152 0.000 0.015 C11 C12 H9 C13 #18 37 37 5 37 -0.162 0.000 0.015 C13 C12 H9 C11 #16 37 37 5 37 0.162 0.000 0.015 C12 C13 N3 H10 #43 37 37 38 5 0.130 0.000 0.046 C12 C13 H10 N3 #19 37 37 5 38 -0.127 0.000 0.046 N3 C13 H10 C12 #17 38 37 5 37 0.120 0.000 0.046 C3 C14 O3 O4 #22 2 3 7 6 1.548 0.007 0.127 C3 C14 O4 O3 #21 2 3 6 7 -1.341 0.005 0.127 O3 C14 O4 C3 #3 7 3 6 2 1.546 0.007 0.127 C15 C16 C17 C21 #29 1 37 37 37 -0.266 0.000 0.040 C15 C16 C21 C17 #25 1 37 37 37 0.266 0.000 0.040 C17 C16 C21 C15 #23 37 37 37 1 -0.263 0.000 0.040 C16 C17 C18 H13 #46 37 37 37 5 0.998 0.000 0.015 C16 C17 H13 C18 #26 37 37 5 37 -0.995 0.000 0.015 C18 C17 H13 C16 #24 37 37 5 37 0.985 0.000 0.015 C17 C18 C19 H14 #47 37 37 37 5 0.493 0.000 0.015 C17 C18 H14 C19 #27 37 37 5 37 -0.491 0.000 0.015 C19 C18 H14 C17 #25 37 37 5 37 0.502 0.000 0.015 C18 C19 C20 N4 #30 37 37 37 45 0.104 0.000 0.035 C18 C19 N4 C20 #28 37 37 45 37 -0.103 0.000 0.035 C20 C19 N4 C18 #26 37 37 45 37 0.103 0.000 0.035 C19 C20 C21 H15 #48 37 37 37 5 0.702 0.000 0.015 C19 C20 H15 C21 #29 37 37 5 37 -0.718 0.000 0.015 C21 C20 H15 C19 #27 37 37 5 37 0.699 0.000 0.015 C16 C21 C20 H16 #49 37 37 37 5 -1.454 0.001 0.015 C16 C21 H16 C20 #28 37 37 5 37 1.443 0.001 0.015 C20 C21 H16 C16 #24 37 37 5 37 -1.433 0.001 0.015 C19 N4 O5 O6 #32 37 45 32 32 0.384 0.000 0.150 C19 N4 O6 O5 #31 37 45 32 32 -0.384 0.000 0.150 O5 N4 O6 C19 #27 32 45 32 37 0.411 0.001 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.2302 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 N1 1 2 2 10 5 1.056 0.004 0.000 12.000 0.000 C1 C2 #2 C3 #3 C14 1 2 2 3 0 -179.558 0.001 0.000 12.000 0.000 C1 C2 #2 S1 #13 C10 1 2 15 37 0 -70.481 1.264 0.000 1.423 0.000 C1 C4 #5 N1 #4 C3 1 20 10 2 5 -0.495 0.000 0.000 0.000 0.000 C1 C4 #5 N1 #4 C6 1 20 10 3 0 123.068 0.000 0.000 0.000 0.000 C1 C4 #5 C5 #6 C6 1 20 20 3 0 -106.614 0.176 0.000 0.000 0.200 C1 C4 #5 C5 #6 C7 1 20 20 1 0 135.979 0.167 0.000 0.000 0.200 C1 C4 #5 C5 #6 H3 1 20 20 5 0 2.948 0.412 0.067 0.081 0.347 C1 O2 #11 C9 #12 H18 1 6 1 5 0 -59.316 0.667 0.571 0.319 0.570 C1 O2 #11 C9 #12 H19 1 6 1 5 0 62.993 0.672 0.571 0.319 0.570 C1 O2 #11 C9 #12 H20 1 6 1 5 0 -178.449 0.001 0.571 0.319 0.570 C2 C1 #1 C4 #5 N1 2 1 20 10 5 1.015 0.350 0.000 0.000 0.350 C2 C1 #1 C4 #5 C5 2 1 20 20 0 98.352 0.249 0.000 0.000 0.350 C2 C1 #1 C4 #5 H2 2 1 20 5 0 -119.203 0.350 0.000 0.000 0.350 C2 C1 #1 O2 #11 C9 2 1 6 1 0 112.860 0.193 0.000 0.000 0.200 C2 C3 #3 N1 #4 C4 2 2 10 20 0 -0.331 0.000 0.000 6.000 0.000 C2 C3 #3 N1 #4 C6 2 2 10 3 0 -106.669 5.506 0.000 6.000 0.000 C2 C3 #3 C14 #20 O3 2 2 3 7 1 14.536 0.481 0.362 1.978 0.000 C2 C3 #3 C14 #20 O4 2 2 3 6 1 -163.821 0.111 -0.143 1.466 0.000 C2 S1 #13 C10 #14 N2 2 15 37 38 0 158.879 0.169 0.000 1.300 0.000 C2 S1 #13 C10 #14 N3 2 15 37 38 0 -20.708 0.163 0.000 1.300 0.000 C3 C2 #2 C1 #1 C4 2 2 1 20 5 -1.272 -0.649 0.000 0.000 -0.650 C3 C2 #2 C1 #1 O2 2 2 1 6 0 115.250 -0.602 0.425 0.168 -0.875 C3 C2 #2 C1 #1 H1 2 2 1 5 0 -118.459 -0.720 0.501 -0.410 -0.535 C3 C2 #2 S1 #13 C10 2 2 15 37 0 107.752 1.291 0.000 1.423 0.000 C3 N1 #4 C4 #5 C5 2 10 20 20 0 -124.408 0.000 0.000 0.000 0.000 C3 N1 #4 C4 #5 H2 2 10 20 5 0 120.360 0.000 0.000 0.000 0.000 C3 N1 #4 C6 #7 C5 2 10 3 20 0 114.735 4.950 0.000 6.000 0.000 C3 N1 #4 C6 #7 O7 2 10 3 7 0 -59.787 4.481 0.000 6.000 0.000 C3 C14 #20 O4 #22 C15 2 3 6 1 2 -178.721 0.003 0.000 5.500 0.000 N1 C3 #3 C2 #2 S1 10 2 2 15 0 -177.328 0.026 0.000 12.000 0.000 N1 C3 #3 C14 #20 O3 10 2 3 7 1 -166.124 0.144 0.000 2.500 0.000 N1 C3 #3 C14 #20 O4 10 2 3 6 1 15.519 0.179 0.000 2.500 0.000 N1 C4 #5 C1 #1 O2 10 20 1 6 0 -117.079 0.348 0.000 0.000 0.350 N1 C4 #5 C1 #1 H1 10 20 1 5 0 119.767 0.350 0.000 0.000 0.350 N1 C4 #5 C5 #6 C6 10 20 20 3 4 0.756 0.000 0.000 0.000 0.000 N1 C4 #5 C5 #6 C7 10 20 20 1 0 -116.650 0.198 0.000 0.000 0.200 N1 C4 #5 C5 #6 H3 10 20 20 5 0 110.319 0.187 0.000 0.000 0.200 N1 C6 #7 C5 #6 C4 10 3 20 20 4 -0.823 -0.300 0.000 0.000 -0.300 N1 C6 #7 C5 #6 C7 10 3 20 1 0 119.560 -0.300 0.000 0.000 -0.300 N1 C6 #7 C5 #6 H3 10 3 20 5 0 -114.973 -0.295 0.000 0.000 -0.300 C4 C1 #1 C2 #2 S1 20 1 2 15 0 177.225 0.000 0.000 0.000 0.000 C4 C1 #1 O2 #11 C9 20 1 6 1 0 -134.917 0.171 0.000 0.000 0.200 C4 N1 #4 C3 #3 C14 20 10 2 3 2 -179.760 0.000 0.000 6.000 0.000 C4 N1 #4 C6 #7 C5 20 10 3 20 4 0.860 0.001 0.000 6.000 0.000 C4 N1 #4 C6 #7 O7 20 10 3 7 0 -173.662 0.073 0.000 6.000 0.000 C4 C5 #6 C6 #7 O7 20 20 3 7 0 173.435 0.000 0.000 0.000 0.000 C4 C5 #6 C7 #8 C8 20 20 1 1 0 -79.267 0.082 0.000 0.000 0.350 C4 C5 #6 C7 #8 O1 20 20 1 6 0 40.449 0.084 0.000 0.000 0.350 C4 C5 #6 C7 #8 H4 20 20 1 5 0 159.788 0.092 0.000 0.000 0.361 C5 C4 #5 C1 #1 O2 20 20 1 6 0 -19.741 0.265 0.000 0.000 0.350 C5 C4 #5 C1 #1 H1 20 20 1 5 0 -142.896 0.246 0.000 0.000 0.361 C5 C4 #5 N1 #4 C6 20 20 10 3 4 -0.845 0.000 0.000 0.000 0.000 C5 C7 #8 C8 #9 H5 20 1 1 5 0 179.523 0.000 0.000 0.000 0.300 C5 C7 #8 C8 #9 H6 20 1 1 5 0 61.146 0.000 0.000 0.000 0.300 C5 C7 #8 C8 #9 H7 20 1 1 5 0 -59.527 0.000 0.000 0.000 0.300 C5 C7 #8 O1 #10 H17 20 1 6 21 0 168.562 0.017 0.000 0.000 0.200 C6 N1 #4 C3 #3 C14 3 10 2 3 2 73.902 5.539 0.000 6.000 0.000 C6 N1 #4 C4 #5 H2 3 10 20 5 0 -116.077 0.000 0.000 0.000 0.000 C6 C5 #6 C4 #5 H2 3 20 20 5 0 111.991 0.079 0.000 0.000 0.083 C6 C5 #6 C7 #8 C8 3 20 1 1 0 -179.347 0.000 0.000 0.000 0.350 C6 C5 #6 C7 #8 O1 3 20 1 6 0 -59.631 0.000 0.000 0.000 0.350 C6 C5 #6 C7 #8 H4 3 20 1 5 0 59.708 0.000 0.000 0.000 0.350 C7 C5 #6 C4 #5 H2 1 20 20 5 0 -5.415 0.408 0.067 0.081 0.347 C7 C5 #6 C6 #7 O7 1 20 3 7 0 -66.182 0.345 0.000 0.400 0.400 C8 C7 #8 C5 #6 H3 1 1 20 5 0 55.469 0.005 0.000 0.000 0.350 C8 C7 #8 O1 #10 H17 1 1 6 21 0 -70.719 0.259 0.000 0.270 0.237 O1 C7 #8 C5 #6 H3 6 1 20 5 0 175.185 0.006 0.000 0.000 0.350 O1 C7 #8 C8 #9 H5 6 1 1 5 0 58.708 0.286 -0.654 1.072 0.279 O1 C7 #8 C8 #9 H6 6 1 1 5 0 -59.670 0.307 -0.654 1.072 0.279 O1 C7 #8 C8 #9 H7 6 1 1 5 0 179.657 0.000 -0.654 1.072 0.279 O2 C1 #1 C2 #2 S1 6 1 2 15 0 -66.253 0.000 0.000 0.000 0.000 O2 C1 #1 C4 #5 H2 6 1 20 5 0 122.704 0.348 0.000 0.000 0.350 C9 O2 #11 C1 #1 H1 1 6 1 5 0 -13.264 1.084 0.571 0.319 0.570 S1 C2 #2 C1 #1 H1 15 2 1 5 0 60.038 0.000 0.000 0.000 0.000 S1 C2 #2 C3 #3 C14 15 2 2 3 0 2.058 0.015 0.000 12.000 0.000 S1 C10 #14 N2 #15 C11 15 37 38 37 0 179.071 0.002 0.000 7.000 0.000 S1 C10 #14 N3 #19 C13 15 37 38 37 0 -178.936 0.002 0.000 7.000 0.000 C10 N2 #15 C11 #16 C12 37 38 37 37 0 0.492 0.001 0.000 7.000 0.000 C10 N2 #15 C11 #16 H8 37 38 37 5 0 -179.332 0.001 0.000 7.000 0.000 C10 N3 #19 C13 #18 C12 37 38 37 37 0 -0.797 0.001 0.000 7.000 0.000 C10 N3 #19 C13 #18 H10 37 38 37 5 0 179.059 0.002 0.000 7.000 0.000 N2 C10 #14 N3 #19 C13 38 37 38 37 0 1.512 0.005 0.000 7.000 0.000 N2 C11 #16 C12 #17 C13 38 37 37 37 0 0.130 0.000 0.000 7.000 0.000 N2 C11 #16 C12 #17 H9 38 37 37 5 0 -179.690 0.000 0.000 7.000 0.000 C11 N2 #15 C10 #14 N3 37 38 37 38 0 -1.367 0.004 0.000 7.000 0.000 C11 C12 #17 C13 #18 N3 37 37 37 38 0 0.032 0.000 0.000 7.000 0.000 C11 C12 #17 C13 #18 H10 37 37 37 5 0 -179.816 0.000 0.000 7.000 0.000 C13 C12 #17 C11 #16 H8 37 37 37 5 0 179.944 0.000 0.000 7.000 0.000 N3 C13 #18 C12 #17 H9 38 37 37 5 0 179.852 0.000 0.000 7.000 0.000 C14 O4 #22 C15 #23 C16 3 6 1 37 0 84.461 0.071 0.000 0.000 0.200 C14 O4 #22 C15 #23 H11 3 6 1 5 0 -41.225 0.433 0.572 0.000 -0.304 C14 O4 #22 C15 #23 H12 3 6 1 5 0 -156.875 -0.075 0.572 0.000 -0.304 O3 C14 #20 O4 #22 C15 7 3 6 1 0 2.919 -0.229 0.682 7.184 -0.935 O4 C15 #23 C16 #24 C17 6 1 37 37 0 -123.064 0.149 0.000 0.000 0.150 O4 C15 #23 C16 #24 C21 6 1 37 37 0 56.627 0.001 0.000 0.000 0.150 C15 C16 #24 C17 #25 C18 1 37 37 37 0 179.795 0.000 0.000 7.000 0.000 C15 C16 #24 C17 #25 H13 1 37 37 5 0 0.950 0.002 0.000 7.000 0.000 C15 C16 #24 C21 #29 C20 1 37 37 37 0 -179.690 0.000 0.000 7.000 0.000 C15 C16 #24 C21 #29 H16 1 37 37 5 0 -1.368 0.004 0.000 7.000 0.000 C16 C17 #25 C18 #26 C19 37 37 37 37 0 -0.092 0.000 0.000 7.000 0.000 C16 C17 #25 C18 #26 H14 37 37 37 5 0 -179.528 0.000 0.000 7.000 0.000 C16 C21 #29 C20 #28 C19 37 37 37 37 0 -0.119 0.000 0.000 7.000 0.000 C16 C21 #29 C20 #28 H15 37 37 37 5 0 179.078 0.002 0.000 7.000 0.000 C17 C16 #24 C15 #23 H11 37 37 1 5 0 1.988 0.389 0.000 -0.420 0.391 C17 C16 #24 C15 #23 H12 37 37 1 5 0 119.018 0.070 0.000 -0.420 0.391 C17 C16 #24 C21 #29 C20 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C17 C16 #24 C21 #29 H16 37 37 37 5 0 178.327 0.006 0.000 7.000 0.000 C17 C18 #26 C19 #27 C20 37 37 37 37 0 -0.023 0.000 0.000 7.000 0.000 C17 C18 #26 C19 #27 N4 37 37 37 45 0 -179.903 0.000 0.000 7.000 0.000 C18 C17 #25 C16 #24 C21 37 37 37 37 0 0.101 0.000 0.000 7.000 0.000 C18 C19 #27 C20 #28 C21 37 37 37 37 0 0.127 0.000 0.000 7.000 0.000 C18 C19 #27 C20 #28 H15 37 37 37 5 0 -179.048 0.002 0.000 7.000 0.000 C18 C19 #27 N4 #30 O5 37 37 45 32 0 1.254 0.001 0.000 1.800 0.000 C18 C19 #27 N4 #30 O6 37 37 45 32 0 -178.312 0.002 0.000 1.800 0.000 C19 C18 #26 C17 #25 H13 37 37 37 5 0 178.764 0.003 0.000 7.000 0.000 C19 C20 #28 C21 #29 H16 37 37 37 5 0 -178.452 0.005 0.000 7.000 0.000 C20 C19 #27 C18 #26 H14 37 37 37 5 0 179.400 0.001 0.000 7.000 0.000 C20 C19 #27 N4 #30 O5 37 37 45 32 0 -178.628 0.001 0.000 1.800 0.000 C20 C19 #27 N4 #30 O6 37 37 45 32 0 1.806 0.002 0.000 1.800 0.000 C21 C16 #24 C15 #23 H11 37 37 1 5 0 -178.320 0.000 0.000 -0.420 0.391 C21 C16 #24 C15 #23 H12 37 37 1 5 0 -61.290 -0.323 0.000 -0.420 0.391 C21 C16 #24 C17 #25 H13 37 37 37 5 0 -178.744 0.003 0.000 7.000 0.000 C21 C20 #28 C19 #27 N4 37 37 37 45 0 -179.992 0.000 0.000 7.000 0.000 N4 C19 #27 C18 #26 H14 45 37 37 5 0 -0.480 0.000 0.000 7.000 0.000 N4 C19 #27 C20 #28 H15 45 37 37 5 0 0.832 0.001 0.000 7.000 0.000 O7 C6 #7 C5 #6 H3 7 3 20 5 0 59.285 0.000 0.000 0.000 -0.131 H1 C1 #1 C4 #5 H2 5 1 20 5 0 -0.450 0.344 0.000 0.000 0.344 H2 C4 #5 C5 #6 H3 5 20 20 5 0 -138.446 0.333 0.000 0.000 0.424 H3 C5 #6 C7 #8 H4 5 20 1 5 0 -65.476 0.007 0.000 0.000 0.344 H4 C7 #8 C8 #9 H5 5 1 1 5 0 -59.365 -0.812 0.284 -1.386 0.314 H4 C7 #8 C8 #9 H6 5 1 1 5 0 -177.743 -0.001 0.284 -1.386 0.314 H4 C7 #8 C8 #9 H7 5 1 1 5 0 61.584 -0.862 0.284 -1.386 0.314 H4 C7 #8 O1 #10 H17 5 1 6 21 0 48.224 0.375 0.596 -0.276 0.346 H8 C11 #16 C12 #17 H9 5 37 37 5 0 0.124 0.000 0.000 7.000 0.000 H9 C12 #17 C13 #18 H10 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 H13 C17 #25 C18 #26 H14 5 37 37 5 0 -0.672 0.001 0.000 7.000 0.000 H15 C20 #28 C21 #29 H16 5 37 37 5 0 0.744 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 29.8666 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 24.970 50.933 118.683 -67.750 -32.892 6.929 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #6 C2 #2 3.433 0.134 0.539 -0.406 -0.141 4.075 0.067 C5 #6 C3 #3 3.145 0.697 1.409 -0.713 0.510 4.075 0.067 C6 #7 C1 #1 3.214 0.312 0.839 -0.527 18.413 3.961 0.068 C6 #7 C2 #2 3.237 0.486 1.101 -0.615 -1.626 4.095 0.067 C7 #8 C1 #1 3.966 -0.068 0.062 -0.129 7.262 3.938 0.068 C7 #8 C3 #3 4.514 -0.050 0.018 -0.068 2.514 4.075 0.067 C7 #8 N1 #4 3.273 0.170 0.617 -0.447 -8.269 3.914 0.070 C8 #9 C1 #1 4.281 -0.055 0.023 -0.078 0.000 3.938 0.068 C8 #9 N1 #4 4.383 -0.050 0.016 -0.066 0.000 3.914 0.070 C8 #9 C4 #5 3.320 0.133 0.544 -0.411 0.000 3.938 0.068 C8 #9 C6 #7 3.904 -0.067 0.082 -0.149 0.000 3.961 0.068 O1 #10 N1 #4 3.354 -0.012 0.278 -0.291 26.139 3.742 0.071 O1 #10 C4 #5 2.925 0.660 1.365 -0.705 -12.807 3.771 0.068 O1 #10 C6 #7 3.004 0.485 1.100 -0.616 -31.994 3.799 0.067 O2 #11 C3 #3 3.327 0.115 0.489 -0.374 -5.097 3.936 0.063 O2 #11 N1 #4 3.387 -0.025 0.247 -0.273 15.990 3.742 0.071 O2 #11 C5 #6 2.897 0.762 1.512 -0.750 -2.509 3.771 0.068 O2 #11 C6 #7 3.711 -0.066 0.091 -0.157 -28.532 3.799 0.067 O2 #11 C7 #8 4.093 -0.056 0.023 -0.079 -12.568 3.771 0.068 O2 #11 C8 #9 4.101 -0.055 0.023 -0.078 0.000 3.771 0.068 C9 #12 C2 #2 3.391 0.182 0.621 -0.439 -0.754 4.075 0.067 C9 #12 C3 #3 4.520 -0.050 0.017 -0.067 2.511 4.075 0.067 C9 #12 C4 #5 3.558 -0.022 0.241 -0.263 4.349 3.938 0.068 C9 #12 C5 #6 4.161 -0.061 0.033 -0.094 1.170 3.938 0.068 S1 #13 N1 #4 3.943 -0.113 0.258 -0.370 4.976 4.162 0.130 S1 #13 C4 #5 4.037 -0.122 0.200 -0.322 -2.777 4.180 0.128 S1 #13 C5 #6 5.064 -0.062 0.010 -0.072 -0.697 4.180 0.128 S1 #13 C6 #7 4.859 -0.080 0.019 -0.099 -7.904 4.198 0.129 S1 #13 O2 #11 3.304 0.500 1.384 -0.884 8.420 4.057 0.117 S1 #13 C9 #12 3.757 -0.029 0.485 -0.514 -4.946 4.180 0.128 C10 #14 C1 #1 3.354 0.230 0.702 -0.471 22.074 4.075 0.067 C10 #14 C3 #3 3.682 0.023 0.339 -0.316 5.942 4.193 0.068 C10 #14 N1 #4 4.669 -0.043 0.011 -0.054 -20.006 4.055 0.068 C10 #14 C4 #5 4.570 -0.048 0.015 -0.063 11.670 4.075 0.067 C10 #14 O2 #11 4.155 -0.057 0.031 -0.088 -31.911 3.936 0.063 C10 #14 C9 #12 4.236 -0.063 0.040 -0.103 15.652 4.075 0.067 N2 #15 C2 #2 3.922 -0.065 0.083 -0.147 1.446 3.995 0.065 C11 #16 S1 #13 3.916 -0.068 0.414 -0.482 -2.035 4.286 0.134 C12 #17 S1 #13 4.486 -0.124 0.074 -0.198 2.224 4.286 0.134 C12 #17 C10 #14 2.706 5.368 7.641 -2.273 -9.781 4.193 0.068 C13 #18 C1 #1 4.413 -0.055 0.024 -0.079 4.979 4.075 0.067 C13 #18 C2 #2 4.166 -0.068 0.074 -0.141 -0.469 4.193 0.068 C13 #18 C3 #3 4.810 -0.044 0.011 -0.055 1.349 4.193 0.068 C13 #18 S1 #13 3.940 -0.079 0.383 -0.463 -2.022 4.286 0.134 C13 #18 N2 #15 2.709 3.218 4.818 -1.600 -8.953 3.995 0.065 N3 #19 C1 #1 3.292 0.083 0.460 -0.377 -25.764 3.843 0.069 N3 #19 C2 #2 2.842 1.935 3.115 -1.180 1.986 3.995 0.065 N3 #19 C3 #3 3.535 0.008 0.298 -0.290 -7.087 3.995 0.065 N3 #19 N1 #4 4.259 -0.052 0.017 -0.070 18.823 3.816 0.072 N3 #19 C4 #5 4.174 -0.057 0.024 -0.080 -10.967 3.843 0.069 N3 #19 C11 #16 2.711 3.202 4.797 -1.595 -8.949 3.995 0.065 C14 #20 C1 #1 3.810 -0.064 0.111 -0.175 19.038 3.961 0.068 C14 #20 C4 #5 3.760 -0.059 0.131 -0.191 10.379 3.961 0.068 C14 #20 C5 #6 4.353 -0.053 0.020 -0.073 2.820 3.961 0.068 C14 #20 C6 #7 3.201 0.373 0.934 -0.561 31.189 3.984 0.068 C14 #20 S1 #13 3.295 1.054 2.300 -1.246 -10.640 4.198 0.129 C14 #20 C10 #14 4.270 -0.063 0.039 -0.102 39.134 4.095 0.067 C14 #20 N3 #19 4.198 -0.056 0.024 -0.080 -34.197 3.869 0.068 O3 #21 C2 #2 3.019 0.649 1.307 -0.658 1.721 3.916 0.061 O3 #21 N1 #4 3.629 -0.069 0.095 -0.163 15.203 3.717 0.070 O3 #21 C6 #7 4.262 -0.046 0.014 -0.059 -25.326 3.776 0.066 O3 #21 S1 #13 3.112 1.214 2.436 -1.222 12.122 4.040 0.113 O3 #21 C10 #14 4.213 -0.052 0.024 -0.075 -32.033 3.916 0.061 O4 #22 C2 #2 3.610 -0.035 0.185 -0.220 1.088 3.936 0.063 O4 #22 N1 #4 2.678 1.963 3.199 -1.236 15.465 3.742 0.071 O4 #22 C4 #5 4.143 -0.053 0.020 -0.073 -7.663 3.771 0.068 O4 #22 C6 #7 3.182 0.156 0.581 -0.425 -25.489 3.799 0.067 O4 #22 S1 #13 4.590 -0.080 0.023 -0.104 6.232 4.057 0.117 C15 #23 C3 #3 3.661 -0.014 0.253 -0.268 3.508 4.075 0.067 C15 #23 N1 #4 4.099 -0.065 0.039 -0.103 -13.355 3.914 0.070 C15 #23 C6 #7 4.444 -0.049 0.015 -0.064 18.056 3.961 0.068 C15 #23 O3 #21 2.690 1.772 2.905 -1.133 -21.941 3.747 0.067 C16 #24 C3 #3 4.371 -0.064 0.040 -0.103 -1.330 4.193 0.068 C16 #24 C6 #7 4.680 -0.044 0.012 -0.056 -5.813 4.095 0.067 C16 #24 C14 #20 3.113 0.870 1.661 -0.791 -7.973 4.095 0.067 C16 #24 O3 #21 3.251 0.175 0.583 -0.408 8.228 3.916 0.061 C17 #25 C14 #20 3.838 -0.053 0.151 -0.204 -9.039 4.095 0.067 C17 #25 O3 #21 3.517 -0.013 0.232 -0.245 7.959 3.916 0.061 C17 #25 O4 #22 3.535 -0.013 0.239 -0.252 4.481 3.936 0.063 C18 #26 C15 #23 3.816 -0.052 0.152 -0.204 -4.092 4.075 0.067 C19 #27 C15 #23 4.311 -0.060 0.032 -0.092 4.289 4.075 0.067 C19 #27 C16 #24 2.800 3.883 5.711 -1.828 -1.668 4.193 0.068 C20 #28 O4 #22 4.303 -0.050 0.020 -0.070 4.920 3.936 0.063 C20 #28 C15 #23 3.815 -0.052 0.153 -0.204 -4.093 4.075 0.067 C20 #28 C17 #25 2.801 3.875 5.701 -1.826 1.966 4.193 0.068 C21 #29 C3 #3 4.750 -0.046 0.013 -0.060 -1.280 4.193 0.068 C21 #29 C6 #7 4.321 -0.061 0.033 -0.094 -6.576 4.095 0.067 C21 #29 C14 #20 3.818 -0.050 0.161 -0.211 -9.085 4.095 0.067 C21 #29 O3 #21 4.238 -0.051 0.022 -0.073 6.622 3.916 0.061 C21 #29 O4 #22 2.990 0.821 1.565 -0.744 5.284 3.936 0.063 C21 #29 C18 #26 2.798 3.916 5.755 -1.839 1.968 4.193 0.068 N4 #30 C16 #24 4.268 -0.066 0.043 -0.109 -10.009 4.115 0.069 N4 #30 C17 #25 3.760 -0.035 0.214 -0.250 -8.894 4.115 0.069 N4 #30 C21 #29 3.757 -0.035 0.216 -0.251 -8.900 4.115 0.069 O5 #31 C17 #25 4.139 -0.060 0.036 -0.096 6.184 3.955 0.064 O5 #31 C18 #26 2.742 2.521 3.888 -1.368 6.957 3.955 0.064 O5 #31 C20 #28 3.585 -0.024 0.220 -0.244 5.345 3.955 0.064 O6 #32 C18 #26 3.586 -0.025 0.219 -0.244 5.342 3.955 0.064 O6 #32 C20 #28 2.744 2.507 3.871 -1.364 6.954 3.955 0.064 O6 #32 C21 #29 4.139 -0.060 0.036 -0.096 6.183 3.955 0.064 O7 #33 C1 #1 4.315 -0.042 0.011 -0.053 -18.136 3.747 0.067 O7 #33 C2 #2 4.091 -0.057 0.035 -0.091 1.701 3.916 0.061 O7 #33 C3 #3 3.071 0.501 1.090 -0.589 -5.613 3.916 0.061 O7 #33 C4 #5 3.309 0.012 0.311 -0.299 -9.510 3.747 0.067 O7 #33 C7 #8 3.311 0.010 0.308 -0.298 -11.826 3.747 0.067 O7 #33 O1 #10 3.732 -0.068 0.037 -0.105 34.034 3.526 0.076 O7 #33 C14 #20 3.379 -0.009 0.262 -0.271 -38.951 3.776 0.066 O7 #33 O4 #22 3.113 0.014 0.358 -0.343 25.736 3.526 0.076 O7 #33 C15 #23 4.091 -0.054 0.021 -0.075 -19.359 3.747 0.067 O7 #33 C16 #24 3.974 -0.060 0.050 -0.111 6.750 3.916 0.061 O7 #33 C20 #28 4.043 -0.058 0.040 -0.099 6.936 3.916 0.061 O7 #33 C21 #29 3.355 0.074 0.407 -0.333 8.339 3.916 0.061 H1 #34 C3 #3 3.096 0.101 0.285 -0.184 0.000 3.793 0.025 H1 #34 N1 #4 3.156 0.003 0.134 -0.131 0.000 3.563 0.030 H1 #34 C5 #6 3.540 -0.028 0.035 -0.063 0.000 3.599 0.028 H1 #34 C9 #12 2.421 1.500 2.224 -0.724 0.000 3.599 0.028 H1 #34 S1 #13 3.102 0.330 0.742 -0.412 0.000 3.929 0.044 H1 #34 C10 #14 3.024 0.155 0.368 -0.214 0.000 3.793 0.025 H1 #34 C13 #18 3.665 -0.023 0.038 -0.062 0.000 3.793 0.025 H1 #34 N3 #19 2.765 0.183 0.452 -0.269 0.000 3.450 0.032 H2 #35 C2 #2 3.128 0.082 0.254 -0.172 0.000 3.793 0.025 H2 #35 C3 #3 3.081 0.111 0.301 -0.190 0.000 3.793 0.025 H2 #35 C6 #7 2.843 0.234 0.503 -0.269 0.000 3.633 0.027 H2 #35 C7 #8 2.777 0.295 0.596 -0.301 0.000 3.599 0.028 H2 #35 C8 #9 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028 H2 #35 O1 #10 2.574 0.353 0.724 -0.371 0.000 3.325 0.035 H2 #35 O2 #11 3.183 -0.033 0.061 -0.094 0.000 3.325 0.035 H2 #35 H1 #34 2.305 0.209 0.432 -0.223 0.000 2.970 0.022 H3 #36 C1 #1 2.867 0.179 0.425 -0.245 0.000 3.599 0.028 H3 #36 C2 #2 3.572 -0.020 0.052 -0.073 0.000 3.793 0.025 H3 #36 C3 #3 3.523 -0.017 0.062 -0.080 0.000 3.793 0.025 H3 #36 N1 #4 2.831 0.198 0.463 -0.264 0.000 3.563 0.030 H3 #36 C8 #9 2.702 0.430 0.789 -0.359 0.000 3.599 0.028 H3 #36 O1 #10 3.365 -0.035 0.030 -0.065 0.000 3.325 0.035 H3 #36 O2 #11 2.499 0.535 0.983 -0.449 0.000 3.325 0.035 H3 #36 C9 #12 3.746 -0.026 0.017 -0.043 0.000 3.599 0.028 H3 #36 O7 #33 2.913 0.001 0.158 -0.157 0.000 3.280 0.036 H3 #36 H2 #35 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022 H4 #37 N1 #4 3.867 -0.024 0.010 -0.035 0.000 3.563 0.030 H4 #37 C4 #5 3.547 -0.028 0.034 -0.062 0.000 3.599 0.028 H4 #37 C6 #7 2.846 0.231 0.499 -0.268 0.000 3.633 0.027 H4 #37 O7 #33 3.172 -0.035 0.055 -0.090 0.000 3.280 0.036 H4 #37 H3 #36 2.531 0.031 0.153 -0.122 0.000 2.970 0.022 H5 #38 C5 #6 3.452 -0.026 0.048 -0.074 0.000 3.599 0.028 H5 #38 O1 #10 2.646 0.230 0.541 -0.311 0.000 3.325 0.035 H5 #38 H4 #37 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H6 #39 C1 #1 3.815 -0.025 0.013 -0.038 0.000 3.599 0.028 H6 #39 C4 #5 3.043 0.051 0.218 -0.167 0.000 3.599 0.028 H6 #39 C5 #6 2.761 0.321 0.635 -0.313 0.000 3.599 0.028 H6 #39 O1 #10 2.661 0.208 0.508 -0.300 0.000 3.325 0.035 H6 #39 H2 #35 2.794 -0.018 0.047 -0.064 0.000 2.970 0.022 H6 #39 H3 #36 3.058 -0.021 0.015 -0.036 0.000 2.970 0.022 H6 #39 H4 #37 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H7 #40 C4 #5 3.731 -0.027 0.018 -0.044 0.000 3.599 0.028 H7 #40 C5 #6 2.752 0.337 0.656 -0.320 0.000 3.599 0.028 H7 #40 O1 #10 3.354 -0.035 0.032 -0.067 0.000 3.325 0.035 H7 #40 H3 #36 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H7 #40 H4 #37 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H8 #41 C10 #14 3.253 0.029 0.162 -0.134 8.161 3.793 0.025 H8 #41 C13 #18 3.331 0.008 0.123 -0.115 1.768 3.793 0.025 H9 #42 C10 #14 3.787 -0.025 0.025 -0.050 9.367 3.793 0.025 H9 #42 N2 #15 3.376 -0.032 0.042 -0.074 -6.761 3.450 0.032 H9 #42 N3 #19 3.378 -0.032 0.042 -0.073 -6.757 3.450 0.032 H9 #42 H8 #41 2.514 0.038 0.166 -0.128 2.186 2.970 0.022 H10 #43 C10 #14 3.257 0.027 0.160 -0.133 8.152 3.793 0.025 H10 #43 C11 #16 3.330 0.008 0.123 -0.115 1.768 3.793 0.025 H10 #43 H9 #42 2.513 0.038 0.166 -0.128 2.186 2.970 0.022 H11 #44 C3 #3 3.968 -0.023 0.014 -0.037 0.000 3.793 0.025 H11 #44 C14 #20 2.541 0.981 1.533 -0.552 0.000 3.633 0.027 H11 #44 O3 #21 2.441 0.624 1.113 -0.490 0.000 3.280 0.036 H11 #44 C17 #25 2.644 0.908 1.412 -0.505 0.000 3.793 0.025 H11 #44 C18 #26 4.039 -0.022 0.011 -0.033 0.000 3.793 0.025 H11 #44 C21 #29 3.448 -0.011 0.081 -0.091 0.000 3.793 0.025 H12 #45 C14 #20 3.231 0.000 0.118 -0.118 0.000 3.633 0.027 H12 #45 C17 #25 3.221 0.039 0.182 -0.142 0.000 3.793 0.025 H12 #45 C21 #29 2.817 0.435 0.773 -0.337 0.000 3.793 0.025 H13 #46 C14 #20 3.895 -0.024 0.011 -0.035 8.910 3.633 0.027 H13 #46 O3 #21 3.291 -0.036 0.035 -0.071 -8.499 3.280 0.036 H13 #46 C15 #23 2.741 0.355 0.683 -0.328 5.668 3.599 0.028 H13 #46 C19 #27 3.401 -0.004 0.096 -0.100 1.440 3.793 0.025 H13 #46 C20 #28 3.890 -0.024 0.018 -0.042 -1.896 3.793 0.025 H13 #46 C21 #29 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H13 #46 H11 #44 2.396 0.111 0.285 -0.174 0.000 2.970 0.022 H14 #47 C16 #24 3.409 -0.006 0.093 -0.098 -1.550 3.793 0.025 H14 #47 C20 #28 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025 H14 #47 C21 #29 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H14 #47 N4 #30 2.717 0.506 0.893 -0.387 12.248 3.667 0.028 H14 #47 O5 #31 2.460 0.750 1.276 -0.526 -10.320 3.368 0.034 H14 #47 H13 #46 2.458 0.067 0.214 -0.148 2.235 2.970 0.022 H15 #48 C16 #24 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025 H15 #48 C17 #25 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H15 #48 C18 #26 3.426 -0.008 0.088 -0.095 -1.612 3.793 0.025 H15 #48 N4 #30 2.719 0.501 0.885 -0.384 12.237 3.667 0.028 H15 #48 O6 #32 2.465 0.730 1.248 -0.519 -10.298 3.368 0.034 H16 #49 C6 #7 3.737 -0.027 0.019 -0.046 7.589 3.633 0.027 H16 #49 C14 #20 3.852 -0.025 0.013 -0.037 9.007 3.633 0.027 H16 #49 O4 #22 2.834 0.050 0.250 -0.200 -7.427 3.325 0.035 H16 #49 C15 #23 2.734 0.368 0.701 -0.333 5.683 3.599 0.028 H16 #49 C17 #25 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H16 #49 C18 #26 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H16 #49 C19 #27 3.399 -0.004 0.096 -0.100 1.441 3.793 0.025 H16 #49 O7 #33 2.793 0.053 0.259 -0.206 -9.986 3.280 0.036 H16 #49 H12 #45 2.782 -0.017 0.049 -0.066 0.000 2.970 0.022 H16 #49 H15 #48 2.456 0.067 0.216 -0.148 2.236 2.970 0.022 H17 #50 C5 #6 3.245 -0.033 0.037 -0.070 1.603 3.276 0.033 H17 #50 C8 #9 2.627 0.189 0.466 -0.277 0.000 3.276 0.033 H17 #50 H4 #37 2.215 0.145 0.335 -0.190 0.000 2.792 0.021 H17 #50 H5 #38 2.467 0.003 0.098 -0.095 0.000 2.792 0.021 H18 #51 C1 #1 2.644 0.568 0.980 -0.412 0.000 3.599 0.028 H18 #51 C2 #2 3.294 0.017 0.140 -0.123 0.000 3.793 0.025 H18 #51 S1 #13 3.171 0.227 0.585 -0.358 0.000 3.929 0.044 H18 #51 C10 #14 3.469 -0.013 0.075 -0.088 0.000 3.793 0.025 H18 #51 H1 #34 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H19 #52 C1 #1 2.661 0.524 0.920 -0.396 0.000 3.599 0.028 H19 #52 C2 #2 3.949 -0.023 0.015 -0.038 0.000 3.793 0.025 H19 #52 C4 #5 3.610 -0.028 0.027 -0.055 0.000 3.599 0.028 H19 #52 H1 #34 2.369 0.134 0.321 -0.187 0.000 2.970 0.022 H20 #53 C1 #1 3.301 -0.016 0.083 -0.099 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM METHYL (ALPHA(HYDROXYIMINO)BENZYL)PHOSPHONATE 981051416 New Structure Name/Conformational Index: JANMAM RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 O1 #2 OPO2 O2 #3 O2P O3 #4 O2P O4 #5 -O- N1 #6 N=C C1 #7 CR C2 #8 C=N C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H6 #23 HO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 32 O4 #5 6 N1 #6 9 C1 #7 1 C2 #8 3 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H6 #23 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 -0.500 O3 #4 -0.500 O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H6 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.278 O1 #2 -0.551 O2 #3 -0.950 O3 #4 -0.950 O4 #5 -0.337 N1 #6 -0.513 C1 #7 0.280 C2 #8 0.257 C3 #9 0.086 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H6 #23 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 97.69501 Bond Stretching 3.34827 Angle Bending 5.49519 Out-of-Plane Bending 0.01201 Stretch-Bend 0.42011 Bond Torsion Rotatable Bonds 6.50673 Ring Bonds 0.04706 Total Torsion 6.55380 Nonbonded vdW Repulsion 42.28307 vdW Attraction -22.52704 Net vdW 19.75603 Electrostatic 62.10961 RMS gradient = 2.62E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 6 0 1.636 1.630 0.006 0.013 5.243 P1 #1 O2 #3 25 32 0 1.518 1.510 0.008 0.039 8.296 P1 #1 O3 #4 25 32 0 1.519 1.510 0.009 0.048 8.296 P1 #1 C2 #8 25 3 0 1.881 1.792 0.089 1.522 3.164 O1 #2 C1 #7 6 1 0 1.410 1.418 -0.008 0.022 5.047 O4 #5 N1 #6 6 9 0 1.398 1.395 0.003 0.004 4.491 O4 #5 H6 #23 6 21 0 0.973 0.972 0.001 0.001 7.794 N1 #6 C2 #8 9 3 0 1.309 1.290 0.019 0.242 10.077 C1 #7 H7 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #7 H8 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #7 H9 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #8 C3 #9 3 37 1 1.486 1.457 0.029 0.260 4.488 C3 #9 C4 #10 37 37 0 1.399 1.374 0.025 0.243 5.573 C3 #9 C8 #14 37 37 0 1.397 1.374 0.023 0.208 5.573 C4 #10 C5 #11 37 37 0 1.397 1.374 0.023 0.199 5.573 C4 #10 H1 #15 37 5 0 1.086 1.084 0.002 0.001 5.306 C5 #11 C6 #12 37 37 0 1.395 1.374 0.021 0.167 5.573 C5 #11 H2 #16 37 5 0 1.086 1.084 0.002 0.001 5.306 C6 #12 C7 #13 37 37 0 1.395 1.374 0.021 0.168 5.573 C6 #12 H3 #17 37 5 0 1.086 1.084 0.002 0.001 5.306 C7 #13 C8 #14 37 37 0 1.397 1.374 0.023 0.196 5.573 C7 #13 H4 #18 37 5 0 1.086 1.084 0.002 0.002 5.306 C8 #14 H5 #19 37 5 0 1.089 1.084 0.005 0.010 5.306 TOTAL BOND STRAIN ENERGY = 3.3483 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 107.120 109.688 -2.568 0.221 1.501 O1 P1 #1 O3 6 25 32 0 107.300 109.688 -2.388 0.191 1.501 O1 P1 #1 C2 6 25 3 0 105.313 103.026 2.287 0.144 1.277 O2 P1 #1 O3 32 25 32 0 119.396 122.857 -3.461 0.336 1.248 O2 P1 #1 C2 32 25 3 0 108.424 109.307 -0.883 0.020 1.164 O3 P1 #1 C2 32 25 3 0 108.427 109.307 -0.880 0.020 1.164 P1 O1 #2 C1 25 6 1 0 116.378 115.581 0.797 0.015 1.095 N1 O4 #5 H6 9 6 21 0 101.471 101.592 -0.121 0.000 1.115 O4 N1 #6 C2 6 9 3 0 113.468 106.872 6.596 1.437 1.579 O1 C1 #7 H7 6 1 5 0 111.453 108.577 2.876 0.139 0.781 O1 C1 #7 H8 6 1 5 0 109.729 108.577 1.152 0.023 0.781 O1 C1 #7 H9 6 1 5 0 108.659 108.577 0.082 0.000 0.781 H7 C1 #7 H8 5 1 5 0 109.703 108.836 0.867 0.008 0.516 H7 C1 #7 H9 5 1 5 0 108.633 108.836 -0.203 0.000 0.516 H8 C1 #7 H9 5 1 5 0 108.605 108.836 -0.231 0.001 0.516 P1 C2 #8 N1 25 3 9 0 112.836 109.442 3.394 0.235 0.955 P1 C2 #8 C3 25 3 37 1 119.643 123.404 -3.761 0.215 0.677 N1 C2 #8 C3 9 3 37 1 127.519 119.569 7.950 1.305 0.997 C2 C3 #9 C4 3 37 37 1 121.277 114.475 6.802 0.771 0.798 C2 C3 #9 C8 3 37 37 1 119.032 114.475 4.557 0.352 0.798 C4 C3 #9 C8 37 37 37 0 119.646 119.977 -0.331 0.002 0.669 C3 C4 #10 C5 37 37 37 0 120.164 119.977 0.187 0.001 0.669 C3 C4 #10 H1 37 37 5 0 120.044 120.571 -0.527 0.003 0.563 C5 C4 #10 H1 37 37 5 0 119.783 120.571 -0.788 0.008 0.563 C4 C5 #11 C6 37 37 37 0 119.990 119.977 0.013 0.000 0.669 C4 C5 #11 H2 37 37 5 0 119.803 120.571 -0.768 0.007 0.563 C6 C5 #11 H2 37 37 5 0 120.204 120.571 -0.367 0.002 0.563 C5 C6 #12 C7 37 37 37 0 119.981 119.977 0.004 0.000 0.669 C5 C6 #12 H3 37 37 5 0 120.119 120.571 -0.452 0.003 0.563 C7 C6 #12 H3 37 37 5 0 119.896 120.571 -0.675 0.006 0.563 C6 C7 #13 C8 37 37 37 0 120.105 119.977 0.128 0.000 0.669 C6 C7 #13 H4 37 37 5 0 120.456 120.571 -0.115 0.000 0.563 C8 C7 #13 H4 37 37 5 0 119.436 120.571 -1.135 0.016 0.563 C3 C8 #14 C7 37 37 37 0 120.100 119.977 0.123 0.000 0.669 C3 C8 #14 H5 37 37 5 0 120.425 120.571 -0.146 0.000 0.563 C7 C8 #14 H5 37 37 5 0 119.474 120.571 -1.097 0.015 0.563 TOTAL ANGLE STRAIN ENERGY = 5.4952 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 107.120 -2.568 0.006 -0.012 0.300 O2 P1 #1 O1 32 25 6 0 107.120 -2.568 0.008 -0.016 0.300 O1 P1 #1 O3 6 25 32 0 107.300 -2.388 0.006 -0.011 0.300 O3 P1 #1 O1 32 25 6 0 107.300 -2.388 0.009 -0.016 0.300 O1 P1 #1 C2 6 25 3 0 105.313 2.287 0.006 0.010 0.300 C2 P1 #1 O1 3 25 6 0 105.313 2.287 0.089 0.154 0.300 O2 P1 #1 O3 32 25 32 0 119.396 -3.461 0.008 -0.021 0.300 O3 P1 #1 O2 32 25 32 0 119.396 -3.461 0.009 -0.024 0.300 O2 P1 #1 C2 32 25 3 0 108.424 -0.883 0.008 -0.005 0.300 C2 P1 #1 O2 3 25 32 0 108.424 -0.883 0.089 -0.059 0.300 O3 P1 #1 C2 32 25 3 0 108.427 -0.880 0.009 -0.006 0.300 C2 P1 #1 O3 3 25 32 0 108.427 -0.880 0.089 -0.059 0.300 P1 O1 #2 C1 25 6 1 0 116.378 0.797 0.006 0.006 0.500 C1 O1 #2 P1 1 6 25 0 116.378 0.797 -0.008 -0.005 0.300 N1 O4 #5 H6 9 6 21 0 101.471 -0.121 0.003 0.000 0.300 H6 O4 #5 N1 21 6 9 0 101.471 -0.121 0.001 0.000 0.100 O4 N1 #6 C2 6 9 3 0 113.468 6.596 0.003 0.017 0.300 C2 N1 #6 O4 3 9 6 0 113.468 6.596 0.019 0.092 0.300 O1 C1 #7 H7 6 1 5 0 111.453 2.876 -0.008 -0.024 0.436 H7 C1 #7 O1 5 1 6 0 111.453 2.876 0.000 0.000 0.013 O1 C1 #7 H8 6 1 5 0 109.729 1.152 -0.008 -0.010 0.436 H8 C1 #7 O1 5 1 6 0 109.729 1.152 0.000 0.000 0.013 O1 C1 #7 H9 6 1 5 0 108.659 0.082 -0.008 -0.001 0.436 H9 C1 #7 O1 5 1 6 0 108.659 0.082 0.000 0.000 0.013 H7 C1 #7 H8 5 1 5 0 109.703 0.867 0.000 0.000 0.115 H8 C1 #7 H7 5 1 5 0 109.703 0.867 0.000 0.000 0.115 H7 C1 #7 H9 5 1 5 0 108.633 -0.203 0.000 0.000 0.115 H9 C1 #7 H7 5 1 5 0 108.633 -0.203 0.000 0.000 0.115 H8 C1 #7 H9 5 1 5 0 108.605 -0.231 0.000 0.000 0.115 H9 C1 #7 H8 5 1 5 0 108.605 -0.231 0.000 0.000 0.115 P1 C2 #8 N1 25 3 9 0 112.836 3.394 0.089 0.380 0.500 N1 C2 #8 P1 9 3 25 0 112.836 3.394 0.019 0.048 0.300 P1 C2 #8 C3 25 3 37 2 119.643 -3.761 0.089 -0.421 0.500 C3 C2 #8 P1 37 3 25 2 119.643 -3.761 0.029 -0.083 0.300 N1 C2 #8 C3 9 3 37 2 127.519 7.950 0.019 0.111 0.300 C3 C2 #8 N1 37 3 9 2 127.519 7.950 0.029 0.175 0.300 C2 C3 #9 C4 3 37 37 1 121.277 6.802 0.029 0.089 0.179 C4 C3 #9 C2 37 37 3 1 121.277 6.802 0.025 0.094 0.217 C2 C3 #9 C8 3 37 37 1 119.032 4.557 0.029 0.060 0.179 C8 C3 #9 C2 37 37 3 1 119.032 4.557 0.023 0.058 0.217 C4 C3 #9 C8 37 37 37 0 119.646 -0.331 0.025 0.009 -0.411 C8 C3 #9 C4 37 37 37 0 119.646 -0.331 0.023 0.008 -0.411 C3 C4 #10 C5 37 37 37 0 120.164 0.187 0.025 -0.005 -0.411 C5 C4 #10 C3 37 37 37 0 120.164 0.187 0.023 -0.004 -0.411 C3 C4 #10 H1 37 37 5 0 120.044 -0.527 0.025 -0.008 0.250 H1 C4 #10 C3 5 37 37 0 120.044 -0.527 0.002 -0.001 0.279 C5 C4 #10 H1 37 37 5 0 119.783 -0.788 0.023 -0.011 0.250 H1 C4 #10 C5 5 37 37 0 119.783 -0.788 0.002 -0.001 0.279 C4 C5 #11 C6 37 37 37 0 119.990 0.013 0.023 0.000 -0.411 C6 C5 #11 C4 37 37 37 0 119.990 0.013 0.021 0.000 -0.411 C4 C5 #11 H2 37 37 5 0 119.803 -0.768 0.023 -0.011 0.250 H2 C5 #11 C4 5 37 37 0 119.803 -0.768 0.002 -0.001 0.279 C6 C5 #11 H2 37 37 5 0 120.204 -0.367 0.021 -0.005 0.250 H2 C5 #11 C6 5 37 37 0 120.204 -0.367 0.002 0.000 0.279 C5 C6 #12 C7 37 37 37 0 119.981 0.004 0.021 0.000 -0.411 C7 C6 #12 C5 37 37 37 0 119.981 0.004 0.021 0.000 -0.411 C5 C6 #12 H3 37 37 5 0 120.119 -0.452 0.021 -0.006 0.250 H3 C6 #12 C5 5 37 37 0 120.119 -0.452 0.002 -0.001 0.279 C7 C6 #12 H3 37 37 5 0 119.896 -0.675 0.021 -0.009 0.250 H3 C6 #12 C7 5 37 37 0 119.896 -0.675 0.002 -0.001 0.279 C6 C7 #13 C8 37 37 37 0 120.105 0.128 0.021 -0.003 -0.411 C8 C7 #13 C6 37 37 37 0 120.105 0.128 0.023 -0.003 -0.411 C6 C7 #13 H4 37 37 5 0 120.456 -0.115 0.021 -0.002 0.250 H4 C7 #13 C6 5 37 37 0 120.456 -0.115 0.002 0.000 0.279 C8 C7 #13 H4 37 37 5 0 119.436 -1.135 0.023 -0.016 0.250 H4 C7 #13 C8 5 37 37 0 119.436 -1.135 0.002 -0.002 0.279 C3 C8 #14 C7 37 37 37 0 120.100 0.123 0.023 -0.003 -0.411 C7 C8 #14 C3 37 37 37 0 120.100 0.123 0.023 -0.003 -0.411 C3 C8 #14 H5 37 37 5 0 120.425 -0.146 0.023 -0.002 0.250 H5 C8 #14 C3 5 37 37 0 120.425 -0.146 0.005 -0.001 0.279 C7 C8 #14 H5 37 37 5 0 119.474 -1.097 0.023 -0.016 0.250 H5 C8 #14 C7 5 37 37 0 119.474 -1.097 0.005 -0.004 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4201 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 C2 N1 C3 #9 25 3 9 37 -0.467 0.001 0.130 P1 C2 C3 N1 #6 25 3 37 9 0.495 0.001 0.130 N1 C2 C3 P1 #1 9 3 37 25 -0.543 0.001 0.130 C2 C3 C4 C8 #14 3 37 37 37 2.129 0.003 0.027 C2 C3 C8 C4 #10 3 37 37 37 -2.081 0.003 0.027 C4 C3 C8 C2 #8 37 37 37 3 2.093 0.003 0.027 C3 C4 C5 H1 #15 37 37 37 5 -0.975 0.000 0.015 C3 C4 H1 C5 #11 37 37 5 37 0.974 0.000 0.015 C5 C4 H1 C3 #9 37 37 5 37 -0.972 0.000 0.015 C4 C5 C6 H2 #16 37 37 37 5 -0.574 0.000 0.015 C4 C5 H2 C6 #12 37 37 5 37 0.573 0.000 0.015 C6 C5 H2 C4 #10 37 37 5 37 -0.575 0.000 0.015 C5 C6 C7 H3 #17 37 37 37 5 -0.669 0.000 0.015 C5 C6 H3 C7 #13 37 37 5 37 0.670 0.000 0.015 C7 C6 H3 C5 #11 37 37 5 37 -0.669 0.000 0.015 C6 C7 C8 H4 #18 37 37 37 5 -0.539 0.000 0.015 C6 C7 H4 C8 #14 37 37 5 37 0.541 0.000 0.015 C8 C7 H4 C6 #12 37 37 5 37 -0.535 0.000 0.015 C3 C8 C7 H5 #19 37 37 37 5 0.148 0.000 0.015 C3 C8 H5 C7 #13 37 37 5 37 -0.148 0.000 0.015 C7 C8 H5 C3 #9 37 37 5 37 0.147 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0120 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O1 #2 C1 #7 H7 25 6 1 5 0 -44.037 0.010 0.000 0.000 0.061 P1 O1 #2 C1 #7 H8 25 6 1 5 0 77.683 0.012 0.000 0.000 0.061 P1 O1 #2 C1 #7 H9 25 6 1 5 0 -163.708 0.010 0.000 0.000 0.061 P1 C2 #8 N1 #6 O4 25 3 9 6 0 175.421 0.102 0.000 16.000 0.000 P1 C2 #8 C3 #9 C4 25 3 37 37 1 137.897 1.124 0.000 2.500 0.000 P1 C2 #8 C3 #9 C8 25 3 37 37 1 -39.669 1.019 0.000 2.500 0.000 O1 P1 #1 C2 #8 N1 6 25 3 9 0 10.835 0.000 0.000 0.000 0.000 O1 P1 #1 C2 #8 C3 6 25 3 37 2 -169.702 0.000 0.000 0.000 0.000 O2 P1 #1 O1 #2 C1 32 25 6 1 0 -166.971 0.130 1.205 0.914 0.612 O2 P1 #1 C2 #8 N1 32 25 3 9 0 -103.552 0.000 0.000 0.000 0.000 O2 P1 #1 C2 #8 C3 32 25 3 37 2 75.911 0.000 0.000 0.000 0.000 O3 P1 #1 O1 #2 C1 32 25 6 1 0 -37.636 1.607 1.205 0.914 0.612 O3 P1 #1 C2 #8 N1 32 25 3 9 0 125.430 0.000 0.000 0.000 0.000 O3 P1 #1 C2 #8 C3 32 25 3 37 2 -55.107 0.000 0.000 0.000 0.000 O4 N1 #6 C2 #8 C3 6 9 3 37 0 -3.990 0.077 0.000 16.000 0.000 N1 C2 #8 C3 #9 C4 9 3 37 37 1 -42.728 1.151 0.000 2.500 0.000 N1 C2 #8 C3 #9 C8 9 3 37 37 1 139.707 1.046 0.000 2.500 0.000 C1 O1 #2 P1 #1 C2 1 6 25 3 0 77.739 0.130 0.000 0.000 0.650 C2 N1 #6 O4 #5 H6 3 9 6 21 0 -171.035 0.087 0.000 3.600 0.000 C2 C3 #9 C4 #10 C5 3 37 37 37 0 -178.869 0.003 0.000 7.000 0.000 C2 C3 #9 C4 #10 H1 3 37 37 5 0 0.005 0.000 0.000 7.000 0.000 C2 C3 #9 C8 #14 C7 3 37 37 37 0 178.876 0.003 0.000 7.000 0.000 C2 C3 #9 C8 #14 H5 3 37 37 5 0 -0.952 0.002 0.000 7.000 0.000 C3 C4 #10 C5 #11 C6 37 37 37 37 0 0.532 0.001 0.000 7.000 0.000 C3 C4 #10 C5 #11 H2 37 37 37 5 0 179.871 0.000 0.000 7.000 0.000 C3 C8 #14 C7 #13 C6 37 37 37 37 0 -0.439 0.000 0.000 7.000 0.000 C3 C8 #14 C7 #13 H4 37 37 37 5 0 -179.821 0.000 0.000 7.000 0.000 C4 C3 #9 C8 #14 C7 37 37 37 37 0 1.271 0.003 0.000 7.000 0.000 C4 C3 #9 C8 #14 H5 37 37 37 5 0 -178.558 0.004 0.000 7.000 0.000 C4 C5 #11 C6 #12 C7 37 37 37 37 0 0.306 0.000 0.000 7.000 0.000 C4 C5 #11 C6 #12 H3 37 37 37 5 0 179.533 0.000 0.000 7.000 0.000 C5 C4 #10 C3 #9 C8 37 37 37 37 0 -1.318 0.004 0.000 7.000 0.000 C5 C6 #12 C7 #13 C8 37 37 37 37 0 -0.353 0.000 0.000 7.000 0.000 C5 C6 #12 C7 #13 H4 37 37 37 5 0 179.022 0.002 0.000 7.000 0.000 C6 C5 #11 C4 #10 H1 37 37 37 5 0 -178.344 0.006 0.000 7.000 0.000 C6 C7 #13 C8 #14 H5 37 37 37 5 0 179.391 0.001 0.000 7.000 0.000 C7 C6 #12 C5 #11 H2 37 37 37 5 0 -179.030 0.002 0.000 7.000 0.000 C8 C3 #9 C4 #10 H1 37 37 37 5 0 177.555 0.013 0.000 7.000 0.000 C8 C7 #13 C6 #12 H3 37 37 37 5 0 -179.581 0.000 0.000 7.000 0.000 H1 C4 #10 C5 #11 H2 5 37 37 5 0 0.995 0.002 0.000 7.000 0.000 H2 C5 #11 C6 #12 H3 5 37 37 5 0 0.197 0.000 0.000 7.000 0.000 H3 C6 #12 C7 #13 H4 5 37 37 5 0 -0.206 0.000 0.000 7.000 0.000 H4 C7 #13 C8 #14 H5 5 37 37 5 0 0.010 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.5538 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 88.372 19.756 42.283 -22.527 62.110 6.507 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O4 #5 P1 #1 3.978 -0.112 0.045 -0.158 -26.635 3.651 0.138 N1 #6 O1 #2 2.857 0.703 1.455 -0.752 24.222 3.682 0.073 N1 #6 O2 #3 3.546 -0.067 0.130 -0.197 33.754 3.709 0.073 N1 #6 O3 #4 3.712 -0.073 0.073 -0.146 32.264 3.709 0.073 C1 #7 O2 #3 3.823 -0.069 0.063 -0.132 -17.105 3.795 0.069 C1 #7 O3 #4 2.857 1.020 1.887 -0.867 -22.786 3.795 0.069 C1 #7 N1 #6 3.274 0.121 0.531 -0.409 -14.350 3.867 0.069 C2 #8 C1 #7 3.395 0.080 0.450 -0.369 5.198 3.961 0.068 C3 #9 O1 #2 4.179 -0.056 0.029 -0.085 -2.798 3.936 0.063 C3 #9 O2 #3 3.525 -0.003 0.270 -0.273 -5.705 3.955 0.064 C3 #9 O3 #4 3.347 0.114 0.495 -0.381 -6.004 3.955 0.064 C3 #9 O4 #5 2.774 2.057 3.258 -1.201 -2.562 3.936 0.063 C3 #9 C1 #7 4.707 -0.041 0.010 -0.052 1.685 4.075 0.067 C4 #10 P1 #1 4.109 -0.120 0.087 -0.207 -11.481 3.995 0.125 C4 #10 O3 #4 4.295 -0.053 0.022 -0.075 10.891 3.955 0.064 C4 #10 O4 #5 2.857 1.466 2.461 -0.994 5.774 3.936 0.063 C4 #10 N1 #6 3.121 0.626 1.305 -0.679 6.043 4.015 0.066 C5 #11 O4 #5 4.090 -0.059 0.038 -0.097 4.054 3.936 0.063 C5 #11 N1 #6 4.484 -0.049 0.016 -0.064 5.636 4.015 0.066 C5 #11 C2 #8 3.794 -0.046 0.175 -0.220 -2.496 4.095 0.067 C6 #12 C2 #8 4.283 -0.062 0.038 -0.100 -2.952 4.095 0.067 C6 #12 C3 #9 2.797 3.929 5.771 -1.842 -1.131 4.193 0.068 C7 #13 P1 #1 4.605 -0.078 0.019 -0.098 -13.676 3.995 0.125 C7 #13 C2 #8 3.773 -0.041 0.187 -0.228 -2.509 4.095 0.067 C7 #13 C4 #10 2.790 4.026 5.898 -1.872 1.973 4.193 0.068 C8 #14 P1 #1 3.266 0.495 1.417 -0.922 -14.399 3.995 0.125 C8 #14 O2 #3 3.346 0.115 0.497 -0.382 13.933 3.955 0.064 C8 #14 O3 #4 3.606 -0.030 0.205 -0.235 12.944 3.955 0.064 C8 #14 O4 #5 3.987 -0.062 0.053 -0.115 4.158 3.936 0.063 C8 #14 N1 #6 3.643 -0.027 0.224 -0.250 5.189 4.015 0.066 C8 #14 C5 #11 2.792 3.993 5.855 -1.862 1.971 4.193 0.068 H1 #15 O4 #5 2.478 0.595 1.068 -0.473 -6.639 3.325 0.035 H1 #15 N1 #6 2.934 0.065 0.258 -0.192 -8.563 3.489 0.031 H1 #15 C2 #8 2.735 0.408 0.754 -0.346 3.445 3.633 0.027 H1 #15 C6 #12 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H1 #15 C7 #13 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H1 #15 C8 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H2 #16 C3 #9 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025 H2 #16 C7 #13 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H2 #16 C8 #14 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H2 #16 H1 #15 2.476 0.056 0.197 -0.141 2.219 2.970 0.022 H3 #17 C3 #9 3.883 -0.024 0.018 -0.042 1.092 3.793 0.025 H3 #17 C4 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #17 C8 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #17 H2 #16 2.486 0.051 0.188 -0.137 2.210 2.970 0.022 H4 #18 C3 #9 3.401 -0.004 0.096 -0.100 0.933 3.793 0.025 H4 #18 C4 #10 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H4 #18 C5 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #18 H3 #17 2.487 0.051 0.188 -0.137 2.209 2.970 0.022 H5 #19 P1 #1 2.897 0.131 0.508 -0.377 21.604 3.449 0.061 H5 #19 O2 #3 2.539 0.500 0.929 -0.429 -18.275 3.368 0.034 H5 #19 O3 #4 3.395 -0.034 0.031 -0.065 -13.737 3.368 0.034 H5 #19 C2 #8 2.694 0.494 0.874 -0.380 3.496 3.633 0.027 H5 #19 C4 #10 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H5 #19 C5 #11 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H5 #19 C6 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #19 H4 #18 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 H7 #20 P1 #1 2.734 0.420 0.966 -0.547 0.000 3.449 0.061 H7 #20 O3 #4 2.860 0.055 0.255 -0.200 0.000 3.368 0.034 H7 #20 N1 #6 2.797 0.178 0.440 -0.262 0.000 3.489 0.031 H7 #20 C2 #8 2.963 0.115 0.321 -0.206 0.000 3.633 0.027 H8 #21 P1 #1 2.974 0.057 0.375 -0.318 0.000 3.449 0.061 H8 #21 O3 #4 2.739 0.152 0.416 -0.264 0.000 3.368 0.034 H9 #22 P1 #1 3.510 -0.060 0.048 -0.108 0.000 3.449 0.061 H9 #22 N1 #6 3.718 -0.027 0.014 -0.041 0.000 3.489 0.031 H6 #23 C2 #8 3.013 -0.016 0.102 -0.118 8.352 3.299 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,3-DIHYDRO-6-(3-NITROBENZYLIDENE)IMADAZO(2,1-B)THIAZOL-5(6 981051416 New Structure Name/Conformational Index: JAPFAH RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 6 SUBRING 2 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C1 #2 CR C2 #3 CR C3 #4 C=N N1 #5 N=C N2 #6 NC=O C4 #7 C=ON O1 #8 O=CN C5 #9 C=C C6 #10 C=C C7 #11 CB C8 #12 CB C9 #13 CB N3 #14 NO2 O2 #15 O2N O3 #16 O2N C10 #17 CB C11 #18 CB C12 #19 CB H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C1 #2 1 C2 #3 1 C3 #4 3 N1 #5 9 N2 #6 10 C4 #7 3 O1 #8 7 C5 #9 2 C6 #10 2 C7 #11 37 C8 #12 37 C9 #13 37 N3 #14 45 O2 #15 32 O3 #16 32 C10 #17 37 C11 #18 37 C12 #19 37 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N1 #5 0.000 N2 #6 0.000 C4 #7 0.000 O1 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 N3 #14 0.000 O2 #15 0.000 O3 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 C1 #2 0.300 C2 #3 0.230 C3 #4 0.651 N1 #5 -0.621 N2 #6 -0.420 C4 #7 0.616 O1 #8 -0.570 C5 #9 0.185 C6 #10 -0.178 C7 #11 0.028 C8 #12 -0.150 C9 #13 0.133 N3 #14 0.907 O2 #15 -0.520 O3 #16 -0.520 C10 #17 -0.150 C11 #18 -0.150 C12 #19 -0.150 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.150 H6 #25 0.150 H7 #26 0.150 H8 #27 0.150 H9 #28 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 30.49035 Bond Stretching 3.92575 Angle Bending 21.75915 Out-of-Plane Bending -0.09892 Stretch-Bend -0.47372 Bond Torsion Rotatable Bonds 2.48449 Ring Bonds 1.32341 Total Torsion 3.80790 Nonbonded vdW Repulsion 53.34072 vdW Attraction -28.42911 Net vdW 24.91161 Electrostatic -23.34141 RMS gradient = 3.02E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #3 15 1 0 1.836 1.805 0.031 0.191 2.893 S1 #1 C3 #4 15 3 0 1.720 1.748 -0.028 0.211 3.536 C1 #2 C2 #3 1 1 0 1.526 1.508 0.018 0.094 4.258 C1 #2 N2 #6 1 10 0 1.435 1.436 -0.001 0.000 4.664 C1 #2 H1 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C1 #2 H2 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #3 H3 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #3 H4 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #4 N1 #5 3 9 0 1.289 1.290 -0.001 0.000 10.077 C3 #4 N2 #6 3 10 0 1.344 1.369 -0.025 0.275 5.829 N1 #5 C5 #9 9 2 1 1.386 1.360 0.026 0.293 6.385 N2 #6 C4 #7 10 3 0 1.349 1.369 -0.020 0.169 5.829 C4 #7 O1 #8 3 7 0 1.214 1.222 -0.008 0.059 12.950 C4 #7 C5 #9 3 2 1 1.505 1.468 0.037 0.409 4.565 C5 #9 C6 #10 2 2 0 1.339 1.333 0.006 0.023 9.505 C6 #10 C7 #11 2 37 1 1.470 1.449 0.021 0.151 5.007 C6 #10 H5 #24 2 5 0 1.089 1.083 0.006 0.012 5.170 C7 #11 C8 #12 37 37 0 1.401 1.374 0.027 0.276 5.573 C7 #11 C12 #19 37 37 0 1.404 1.374 0.030 0.332 5.573 C8 #12 C9 #13 37 37 0 1.402 1.374 0.028 0.298 5.573 C8 #12 H6 #25 37 5 0 1.089 1.084 0.005 0.008 5.306 C9 #13 N3 #14 37 45 0 1.467 1.431 0.036 0.408 4.705 C9 #13 C10 #17 37 37 0 1.400 1.374 0.026 0.264 5.573 N3 #14 O2 #15 45 32 0 1.240 1.233 0.007 0.032 9.420 N3 #14 O3 #16 45 32 0 1.239 1.233 0.006 0.025 9.420 C10 #17 C11 #18 37 37 0 1.393 1.374 0.019 0.147 5.573 C10 #17 H7 #26 37 5 0 1.088 1.084 0.004 0.006 5.306 C11 #18 C12 #19 37 37 0 1.398 1.374 0.024 0.221 5.573 C11 #18 H8 #27 37 5 0 1.088 1.084 0.004 0.005 5.306 C12 #19 H9 #28 37 5 0 1.089 1.084 0.005 0.010 5.306 TOTAL BOND STRAIN ENERGY = 3.9257 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 1 15 3 0 92.115 97.326 -5.211 0.818 1.325 C2 C1 #2 N2 1 1 10 0 106.215 109.960 -3.745 0.331 1.050 C2 C1 #2 H1 1 1 5 0 111.250 110.549 0.701 0.007 0.636 C2 C1 #2 H2 1 1 5 0 113.007 110.549 2.458 0.083 0.636 N2 C1 #2 H1 10 1 5 0 107.823 107.646 0.177 0.001 0.740 N2 C1 #2 H2 10 1 5 0 110.447 107.646 2.801 0.125 0.740 H1 C1 #2 H2 5 1 5 0 107.992 108.836 -0.844 0.008 0.516 S1 C2 #3 C1 15 1 1 0 105.227 107.397 -2.170 0.078 0.743 S1 C2 #3 H3 15 1 5 0 107.811 109.609 -1.798 0.041 0.576 S1 C2 #3 H4 15 1 5 0 111.752 109.609 2.143 0.057 0.576 C1 C2 #3 H3 1 1 5 0 110.498 110.549 -0.051 0.000 0.636 C1 C2 #3 H4 1 1 5 0 112.416 110.549 1.867 0.048 0.636 H3 C2 #3 H4 5 1 5 0 109.009 108.836 0.173 0.000 0.516 S1 C3 #4 N1 15 3 9 0 130.843 119.679 11.164 2.610 1.036 S1 C3 #4 N2 15 3 10 0 111.583 112.206 -0.623 0.010 1.167 N1 C3 #4 N2 9 3 10 0 117.574 120.697 -3.123 0.241 1.105 C3 N1 #5 C5 3 9 2 1 102.457 109.856 -7.399 1.568 1.242 C1 N2 #6 C3 1 10 3 0 118.073 119.600 -1.527 0.042 0.821 C1 N2 #6 C4 1 10 3 0 132.712 119.600 13.112 2.811 0.821 C3 N2 #6 C4 3 10 3 0 108.189 120.274 -12.085 2.462 0.709 N2 C4 #7 O1 10 3 7 0 129.836 127.152 2.684 0.141 0.907 N2 C4 #7 C5 10 3 2 1 101.774 111.721 -9.947 2.417 1.042 O1 C4 #7 C5 7 3 2 1 128.366 122.623 5.743 0.650 0.936 N1 C5 #9 C4 9 2 3 2 109.890 117.648 -7.758 1.398 1.005 N1 C5 #9 C6 9 2 2 1 128.337 123.536 4.801 0.469 0.960 C4 C5 #9 C6 3 2 2 1 121.773 111.297 10.476 1.215 0.545 C5 C6 #10 C7 2 2 37 1 126.000 117.508 8.492 0.889 0.598 C5 C6 #10 H5 2 2 5 0 118.645 121.004 -2.359 0.066 0.535 C7 C6 #10 H5 37 2 5 1 115.341 117.423 -2.082 0.047 0.491 C6 C7 #11 C8 2 37 37 1 122.467 119.695 2.772 0.118 0.712 C6 C7 #11 C12 2 37 37 1 118.571 119.695 -1.124 0.020 0.712 C8 C7 #11 C12 37 37 37 0 118.903 119.977 -1.074 0.017 0.669 C7 C8 #12 C9 37 37 37 0 119.899 119.977 -0.078 0.000 0.669 C7 C8 #12 H6 37 37 5 0 119.924 120.571 -0.647 0.005 0.563 C9 C8 #12 H6 37 37 5 0 120.177 120.571 -0.394 0.002 0.563 C8 C9 #13 N3 37 37 45 0 119.651 112.337 7.314 1.240 1.114 C8 C9 #13 C10 37 37 37 0 120.848 119.977 0.871 0.011 0.669 N3 C9 #13 C10 45 37 37 0 119.500 112.337 7.163 1.190 1.114 C9 N3 #14 O2 37 45 32 0 117.614 117.857 -0.243 0.002 1.298 C9 N3 #14 O3 37 45 32 0 117.907 117.857 0.050 0.000 1.298 O2 N3 #14 O3 32 45 32 0 124.476 128.036 -3.560 0.418 1.467 C9 C10 #17 C11 37 37 37 0 119.298 119.977 -0.679 0.007 0.669 C9 C10 #17 H7 37 37 5 0 121.383 120.571 0.812 0.008 0.563 C11 C10 #17 H7 37 37 5 0 119.319 120.571 -1.252 0.020 0.563 C10 C11 #18 C12 37 37 37 0 120.030 119.977 0.053 0.000 0.669 C10 C11 #18 H8 37 37 5 0 120.061 120.571 -0.510 0.003 0.563 C12 C11 #18 H8 37 37 5 0 119.909 120.571 -0.662 0.005 0.563 C7 C12 #19 C11 37 37 37 0 121.004 119.977 1.027 0.015 0.669 C7 C12 #19 H9 37 37 5 0 120.303 120.571 -0.268 0.001 0.563 C11 C12 #19 H9 37 37 5 0 118.690 120.571 -1.881 0.044 0.563 TOTAL ANGLE STRAIN ENERGY = 21.7592 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 1 15 3 0 92.115 -5.211 0.031 -0.123 0.300 C3 S1 #1 C2 3 15 1 0 92.115 -5.211 -0.028 0.110 0.300 C2 C1 #2 N2 1 1 10 0 106.215 -3.745 0.018 -0.031 0.187 N2 C1 #2 C2 10 1 1 0 106.215 -3.745 -0.001 0.003 0.338 C2 C1 #2 H1 1 1 5 0 111.250 0.701 0.018 0.007 0.227 H1 C1 #2 C2 5 1 1 0 111.250 0.701 0.003 0.000 0.070 C2 C1 #2 H2 1 1 5 0 113.007 2.458 0.018 0.025 0.227 H2 C1 #2 C2 5 1 1 0 113.007 2.458 0.001 0.000 0.070 N2 C1 #2 H1 10 1 5 0 107.823 0.177 -0.001 0.000 0.261 H1 C1 #2 N2 5 1 10 0 107.823 0.177 0.003 0.000 0.043 N2 C1 #2 H2 10 1 5 0 110.447 2.801 -0.001 -0.002 0.261 H2 C1 #2 N2 5 1 10 0 110.447 2.801 0.001 0.000 0.043 H1 C1 #2 H2 5 1 5 0 107.992 -0.844 0.003 -0.001 0.115 H2 C1 #2 H1 5 1 5 0 107.992 -0.844 0.001 0.000 0.115 S1 C2 #3 C1 15 1 1 0 105.227 -2.170 0.031 -0.037 0.217 C1 C2 #3 S1 1 1 15 0 105.227 -2.170 0.018 -0.014 0.139 S1 C2 #3 H3 15 1 5 0 107.811 -1.798 0.031 -0.036 0.255 H3 C2 #3 S1 5 1 15 0 107.811 -1.798 0.002 0.000 0.018 S1 C2 #3 H4 15 1 5 0 111.752 2.143 0.031 0.043 0.255 H4 C2 #3 S1 5 1 15 0 111.752 2.143 0.000 0.000 0.018 C1 C2 #3 H3 1 1 5 0 110.498 -0.051 0.018 -0.001 0.227 H3 C2 #3 C1 5 1 1 0 110.498 -0.051 0.002 0.000 0.070 C1 C2 #3 H4 1 1 5 0 112.416 1.867 0.018 0.019 0.227 H4 C2 #3 C1 5 1 1 0 112.416 1.867 0.000 0.000 0.070 H3 C2 #3 H4 5 1 5 0 109.009 0.173 0.002 0.000 0.115 H4 C2 #3 H3 5 1 5 0 109.009 0.173 0.000 0.000 0.115 S1 C3 #4 N1 15 3 9 0 130.843 11.164 -0.028 -0.393 0.500 N1 C3 #4 S1 9 3 15 0 130.843 11.164 -0.001 -0.006 0.300 S1 C3 #4 N2 15 3 10 0 111.583 -0.623 -0.028 0.022 0.500 N2 C3 #4 S1 10 3 15 0 111.583 -0.623 -0.025 0.012 0.300 N1 C3 #4 N2 9 3 10 0 117.574 -3.123 -0.001 0.002 0.300 N2 C3 #4 N1 10 3 9 0 117.574 -3.123 -0.025 0.059 0.300 C3 N1 #5 C5 3 9 2 1 102.457 -7.399 -0.001 0.004 0.300 C5 N1 #5 C3 2 9 3 1 102.457 -7.399 0.026 -0.144 0.300 C1 N2 #6 C3 1 10 3 0 118.073 -1.527 -0.001 0.000 -0.021 C3 N2 #6 C1 3 10 1 0 118.073 -1.527 -0.025 0.033 0.340 C1 N2 #6 C4 1 10 3 0 132.712 13.112 -0.001 0.001 -0.021 C4 N2 #6 C1 3 10 1 0 132.712 13.112 -0.020 -0.220 0.340 C3 N2 #6 C4 3 10 3 0 108.189 -12.085 -0.025 -0.166 -0.219 C4 N2 #6 C3 3 10 3 0 108.189 -12.085 -0.020 -0.131 -0.219 N2 C4 #7 O1 10 3 7 0 129.836 2.684 -0.020 -0.047 0.353 O1 C4 #7 N2 7 3 10 0 129.836 2.684 -0.008 -0.041 0.771 N2 C4 #7 C5 10 3 2 1 101.774 -9.947 -0.020 0.295 0.600 C5 C4 #7 N2 2 3 10 1 101.774 -9.947 0.037 -0.272 0.298 O1 C4 #7 C5 7 3 2 1 128.366 5.743 -0.008 -0.090 0.794 C5 C4 #7 O1 2 3 7 1 128.366 5.743 0.037 0.113 0.214 N1 C5 #9 C4 9 2 3 3 109.890 -7.758 0.026 -0.151 0.300 C4 C5 #9 N1 3 2 9 3 109.890 -7.758 0.037 -0.214 0.300 N1 C5 #9 C6 9 2 2 2 128.337 4.801 0.026 0.094 0.300 C6 C5 #9 N1 2 2 9 2 128.337 4.801 0.006 0.021 0.300 C4 C5 #9 C6 3 2 2 2 121.773 10.476 0.037 0.108 0.112 C6 C5 #9 C4 2 2 3 2 121.773 10.476 0.006 0.024 0.155 C5 C6 #10 C7 2 2 37 2 126.000 8.492 0.006 0.018 0.143 C7 C6 #10 C5 37 2 2 2 126.000 8.492 0.021 0.077 0.172 C5 C6 #10 H5 2 2 5 0 118.645 -2.359 0.006 -0.007 0.207 H5 C6 #10 C5 5 2 2 0 118.645 -2.359 0.006 -0.005 0.157 C7 C6 #10 H5 37 2 5 2 115.341 -2.082 0.021 -0.032 0.288 H5 C6 #10 C7 5 2 37 2 115.341 -2.082 0.006 -0.005 0.153 C6 C7 #11 C8 2 37 37 1 122.467 2.772 0.021 0.047 0.321 C8 C7 #11 C6 37 37 2 1 122.467 2.772 0.027 0.044 0.235 C6 C7 #11 C12 2 37 37 1 118.571 -1.124 0.021 -0.019 0.321 C12 C7 #11 C6 37 37 2 1 118.571 -1.124 0.030 -0.020 0.235 C8 C7 #11 C12 37 37 37 0 118.903 -1.074 0.027 0.030 -0.411 C12 C7 #11 C8 37 37 37 0 118.903 -1.074 0.030 0.033 -0.411 C7 C8 #12 C9 37 37 37 0 119.899 -0.078 0.027 0.002 -0.411 C9 C8 #12 C7 37 37 37 0 119.899 -0.078 0.028 0.002 -0.411 C7 C8 #12 H6 37 37 5 0 119.924 -0.647 0.027 -0.011 0.250 H6 C8 #12 C7 5 37 37 0 119.924 -0.647 0.005 -0.002 0.279 C9 C8 #12 H6 37 37 5 0 120.177 -0.394 0.028 -0.007 0.250 H6 C8 #12 C9 5 37 37 0 120.177 -0.394 0.005 -0.001 0.279 C8 C9 #13 N3 37 37 45 0 119.651 7.314 0.028 0.155 0.300 N3 C9 #13 C8 45 37 37 0 119.651 7.314 0.036 0.198 0.300 C8 C9 #13 C10 37 37 37 0 120.848 0.871 0.028 -0.025 -0.411 C10 C9 #13 C8 37 37 37 0 120.848 0.871 0.026 -0.024 -0.411 N3 C9 #13 C10 45 37 37 0 119.500 7.163 0.036 0.194 0.300 C10 C9 #13 N3 37 37 45 0 119.500 7.163 0.026 0.142 0.300 C9 N3 #14 O2 37 45 32 0 117.614 -0.243 0.036 -0.007 0.300 O2 N3 #14 C9 32 45 37 0 117.614 -0.243 0.007 -0.001 0.300 C9 N3 #14 O3 37 45 32 0 117.907 0.050 0.036 0.001 0.300 O3 N3 #14 C9 32 45 37 0 117.907 0.050 0.006 0.000 0.300 O2 N3 #14 O3 32 45 32 0 124.476 -3.560 0.007 -0.019 0.300 O3 N3 #14 O2 32 45 32 0 124.476 -3.560 0.006 -0.016 0.300 C9 C10 #17 C11 37 37 37 0 119.298 -0.679 0.026 0.018 -0.411 C11 C10 #17 C9 37 37 37 0 119.298 -0.679 0.019 0.014 -0.411 C9 C10 #17 H7 37 37 5 0 121.383 0.812 0.026 0.013 0.250 H7 C10 #17 C9 5 37 37 0 121.383 0.812 0.004 0.002 0.279 C11 C10 #17 H7 37 37 5 0 119.319 -1.252 0.019 -0.015 0.250 H7 C10 #17 C11 5 37 37 0 119.319 -1.252 0.004 -0.003 0.279 C10 C11 #18 C12 37 37 37 0 120.030 0.053 0.019 -0.001 -0.411 C12 C11 #18 C10 37 37 37 0 120.030 0.053 0.024 -0.001 -0.411 C10 C11 #18 H8 37 37 5 0 120.061 -0.510 0.019 -0.006 0.250 H8 C11 #18 C10 5 37 37 0 120.061 -0.510 0.004 -0.001 0.279 C12 C11 #18 H8 37 37 5 0 119.909 -0.662 0.024 -0.010 0.250 H8 C11 #18 C12 5 37 37 0 119.909 -0.662 0.004 -0.002 0.279 C7 C12 #19 C11 37 37 37 0 121.004 1.027 0.030 -0.031 -0.411 C11 C12 #19 C7 37 37 37 0 121.004 1.027 0.024 -0.026 -0.411 C7 C12 #19 H9 37 37 5 0 120.303 -0.268 0.030 -0.005 0.250 H9 C12 #19 C7 5 37 37 0 120.303 -0.268 0.005 -0.001 0.279 C11 C12 #19 H9 37 37 5 0 118.690 -1.881 0.024 -0.028 0.250 H9 C12 #19 C11 5 37 37 0 118.690 -1.881 0.005 -0.007 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4737 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C3 N1 N2 #6 15 3 9 10 0.186 0.000 0.130 S1 C3 N2 N1 #5 15 3 10 9 -0.151 0.000 0.130 N1 C3 N2 S1 #1 9 3 10 15 0.159 0.000 0.130 C1 N2 C3 C4 #7 1 10 3 3 9.613 -0.041 -0.020 C1 N2 C4 C3 #4 1 10 3 3 -11.569 -0.059 -0.020 C3 N2 C4 C1 #2 3 10 3 1 8.923 -0.035 -0.020 N2 C4 O1 C5 #9 10 3 7 2 -1.673 0.007 0.116 N2 C4 C5 O1 #8 10 3 2 7 1.312 0.004 0.116 O1 C4 C5 N2 #6 7 3 2 10 -1.638 0.007 0.116 N1 C5 C4 C6 #10 9 2 3 2 0.085 0.000 0.020 N1 C5 C6 C4 #7 9 2 2 3 -0.102 0.000 0.020 C4 C5 C6 N1 #5 3 2 2 9 0.094 0.000 0.020 C5 C6 C7 H5 #24 2 2 37 5 -1.249 0.001 0.017 C5 C6 H5 C7 #11 2 2 5 37 1.151 0.000 0.017 C7 C6 H5 C5 #9 37 2 5 2 -1.118 0.000 0.017 C6 C7 C8 C12 #19 2 37 37 37 2.483 0.004 0.031 C6 C7 C12 C8 #12 2 37 37 37 -2.385 0.004 0.031 C8 C7 C12 C6 #10 37 37 37 2 2.393 0.004 0.031 C7 C8 C9 H6 #25 37 37 37 5 0.140 0.000 0.015 C7 C8 H6 C9 #13 37 37 5 37 -0.140 0.000 0.015 C9 C8 H6 C7 #11 37 37 5 37 0.140 0.000 0.015 C8 C9 N3 C10 #17 37 37 45 37 0.390 0.000 0.035 C8 C9 C10 N3 #14 37 37 37 45 -0.395 0.000 0.035 N3 C9 C10 C8 #12 45 37 37 37 0.390 0.000 0.035 C9 N3 O2 O3 #16 37 45 32 32 -0.473 0.001 0.150 C9 N3 O3 O2 #15 37 45 32 32 0.474 0.001 0.150 O2 N3 O3 C9 #13 32 45 32 37 -0.508 0.001 0.150 C9 C10 C11 H7 #26 37 37 37 5 -0.307 0.000 0.015 C9 C10 H7 C11 #18 37 37 5 37 0.314 0.000 0.015 C11 C10 H7 C9 #13 37 37 5 37 -0.307 0.000 0.015 C10 C11 C12 H8 #27 37 37 37 5 0.000 0.000 0.015 C10 C11 H8 C12 #19 37 37 5 37 0.000 0.000 0.015 C12 C11 H8 C10 #17 37 37 5 37 0.000 0.000 0.015 C7 C12 C11 H9 #28 37 37 37 5 -0.599 0.000 0.015 C7 C12 H9 C11 #18 37 37 5 37 0.595 0.000 0.015 C11 C12 H9 C7 #11 37 37 5 37 -0.586 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0989 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #3 C1 #2 N2 15 1 1 10 5 26.366 0.924 0.200 -0.800 1.500 S1 C2 #3 C1 #2 H1 15 1 1 5 0 -90.706 0.110 1.142 -0.644 0.367 S1 C2 #3 C1 #2 H2 15 1 1 5 0 147.614 0.110 1.142 -0.644 0.367 S1 C3 #4 N1 #5 C5 15 3 9 2 0 -178.432 0.012 0.000 16.000 0.000 S1 C3 #4 N2 #6 C1 15 3 10 1 5 6.657 0.081 0.000 6.000 0.000 S1 C3 #4 N2 #6 C4 15 3 10 3 0 176.532 0.022 0.000 6.000 0.000 C1 C2 #3 S1 #1 C3 1 1 15 3 5 -20.749 0.246 0.000 0.000 0.336 C1 N2 #6 C3 #4 N1 1 10 3 9 0 -173.173 0.085 0.000 6.000 0.000 C1 N2 #6 C4 #7 O1 1 10 3 7 0 -7.171 -0.362 -0.319 6.294 -0.147 C1 N2 #6 C4 #7 C5 1 10 3 2 2 171.121 0.143 0.000 6.000 0.000 C2 S1 #1 C3 #4 N1 1 15 3 9 0 -170.937 0.035 0.000 1.423 0.000 C2 S1 #1 C3 #4 N2 1 15 3 10 5 9.263 0.037 0.000 1.423 0.000 C2 C1 #2 N2 #6 C3 1 1 10 3 5 -22.611 0.000 0.000 0.000 0.000 C2 C1 #2 N2 #6 C4 1 1 10 3 0 170.526 0.069 -1.027 0.694 0.948 C3 S1 #1 C2 #3 H3 3 15 1 5 0 97.197 0.274 0.000 0.000 0.400 C3 S1 #1 C2 #3 H4 3 15 1 5 0 -143.032 0.271 0.000 0.000 0.400 C3 N1 #5 C5 #9 C4 3 9 2 3 1 0.915 0.000 0.000 1.800 0.000 C3 N1 #5 C5 #9 C6 3 9 2 2 1 -178.977 0.001 0.000 1.800 0.000 C3 N2 #6 C1 #2 H1 3 10 1 5 0 96.728 0.432 -2.099 1.363 0.021 C3 N2 #6 C1 #2 H2 3 10 1 5 0 -145.487 0.266 -2.099 1.363 0.021 C3 N2 #6 C4 #7 O1 3 10 3 7 0 -174.984 -0.005 0.776 -0.585 -0.145 C3 N2 #6 C4 #7 C5 3 10 3 2 2 3.307 0.020 0.000 6.000 0.000 N1 C3 #4 N2 #6 C4 9 3 10 3 0 -3.297 0.020 0.000 6.000 0.000 N1 C5 #9 C4 #7 N2 9 2 3 10 1 -2.696 0.006 0.000 2.500 0.000 N1 C5 #9 C4 #7 O1 9 2 3 7 1 175.631 0.015 0.000 2.500 0.000 N1 C5 #9 C6 #10 C7 9 2 2 37 0 0.161 0.000 0.000 12.000 0.000 N1 C5 #9 C6 #10 H5 9 2 2 5 0 178.738 0.006 0.000 12.000 0.000 N2 C1 #2 C2 #3 H3 10 1 1 5 0 -89.751 0.211 0.000 0.000 0.427 N2 C1 #2 C2 #3 H4 10 1 1 5 0 148.219 0.233 0.000 0.000 0.427 N2 C3 #4 N1 #5 C5 10 3 9 2 0 1.358 0.009 0.000 16.000 0.000 N2 C4 #7 C5 #9 C6 10 3 2 2 1 177.205 0.006 0.095 1.583 0.380 C4 N2 #6 C1 #2 H1 3 10 1 5 0 -70.134 -0.199 -2.099 1.363 0.021 C4 N2 #6 C1 #2 H2 3 10 1 5 0 47.650 -1.010 -2.099 1.363 0.021 C4 C5 #9 C6 #10 C7 3 2 2 37 0 -179.720 0.000 0.000 12.000 0.000 C4 C5 #9 C6 #10 H5 3 2 2 5 0 -1.143 0.005 0.000 12.000 0.000 O1 C4 #7 C5 #9 C6 7 3 2 2 1 -4.469 0.373 0.362 1.978 0.000 C5 C6 #10 C7 #11 C8 2 2 37 37 1 -40.115 0.748 0.000 1.542 0.434 C5 C6 #10 C7 #11 C12 2 2 37 37 1 142.712 0.864 0.000 1.542 0.434 C6 C7 #11 C8 #12 C9 2 37 37 37 0 -178.633 0.004 0.000 7.000 0.000 C6 C7 #11 C8 #12 H6 2 37 37 5 0 1.528 0.005 0.000 7.000 0.000 C6 C7 #11 C12 #19 C11 2 37 37 37 0 178.780 0.003 0.000 7.000 0.000 C6 C7 #11 C12 #19 H9 2 37 37 5 0 -1.914 0.008 0.000 7.000 0.000 C7 C8 #12 C9 #13 N3 37 37 37 45 0 -179.881 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 C10 37 37 37 37 0 0.574 0.001 0.000 7.000 0.000 C7 C12 #19 C11 #18 C10 37 37 37 37 0 -0.619 0.001 0.000 7.000 0.000 C7 C12 #19 C11 #18 H8 37 37 37 5 0 179.382 0.001 0.000 7.000 0.000 C8 C7 #11 C6 #10 H5 37 37 2 5 1 141.266 0.255 0.000 1.308 -0.357 C8 C7 #11 C12 #19 C11 37 37 37 37 0 1.505 0.005 0.000 7.000 0.000 C8 C7 #11 C12 #19 H9 37 37 37 5 0 -179.190 0.001 0.000 7.000 0.000 C8 C9 #13 N3 #14 O2 37 37 45 32 0 169.087 0.065 0.000 1.800 0.000 C8 C9 #13 N3 #14 O3 37 37 45 32 0 -11.448 0.071 0.000 1.800 0.000 C8 C9 #13 C10 #17 C11 37 37 37 37 0 0.326 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #17 H7 37 37 37 5 0 179.966 0.000 0.000 7.000 0.000 C9 C8 #12 C7 #11 C12 37 37 37 37 0 -1.469 0.005 0.000 7.000 0.000 C9 C10 #17 C11 #18 C12 37 37 37 37 0 -0.305 0.000 0.000 7.000 0.000 C9 C10 #17 C11 #18 H8 37 37 37 5 0 179.694 0.000 0.000 7.000 0.000 N3 C9 #13 C8 #12 H6 45 37 37 5 0 -0.042 0.000 0.000 7.000 0.000 N3 C9 #13 C10 #17 C11 45 37 37 37 0 -179.220 0.001 0.000 7.000 0.000 N3 C9 #13 C10 #17 H7 45 37 37 5 0 0.420 0.000 0.000 7.000 0.000 O2 N3 #14 C9 #13 C10 32 45 37 37 0 -11.361 0.070 0.000 1.800 0.000 O3 N3 #14 C9 #13 C10 32 45 37 37 0 168.104 0.076 0.000 1.800 0.000 C10 C9 #13 C8 #12 H6 37 37 37 5 0 -179.588 0.000 0.000 7.000 0.000 C10 C11 #18 C12 #19 H9 37 37 37 5 0 -179.936 0.000 0.000 7.000 0.000 C12 C7 #11 C6 #10 H5 37 37 2 5 1 -35.906 0.326 0.000 1.308 -0.357 C12 C7 #11 C8 #12 H6 37 37 37 5 0 178.692 0.004 0.000 7.000 0.000 C12 C11 #18 C10 #17 H7 37 37 37 5 0 -179.953 0.000 0.000 7.000 0.000 H1 C1 #2 C2 #3 H3 5 1 1 5 0 153.178 -0.136 0.284 -1.386 0.314 H1 C1 #2 C2 #3 H4 5 1 1 5 0 31.148 0.040 0.284 -1.386 0.314 H2 C1 #2 C2 #3 H3 5 1 1 5 0 31.497 0.029 0.284 -1.386 0.314 H2 C1 #2 C2 #3 H4 5 1 1 5 0 -90.533 -1.084 0.284 -1.386 0.314 H7 C10 #17 C11 #18 H8 5 37 37 5 0 0.047 0.000 0.000 7.000 0.000 H8 C11 #18 C12 #19 H9 5 37 37 5 0 0.065 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.8079 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 4.055 24.912 53.341 -28.429 -23.341 2.484 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #5 C1 #2 3.554 -0.041 0.200 -0.241 -12.880 3.867 0.069 N1 #5 C2 #3 3.844 -0.069 0.075 -0.144 -9.135 3.867 0.069 C4 #7 S1 #1 3.748 -0.011 0.531 -0.542 -14.978 4.198 0.129 C4 #7 C2 #3 3.702 -0.052 0.159 -0.211 9.399 3.961 0.068 O1 #8 S1 #1 4.846 -0.058 0.010 -0.068 14.343 4.040 0.113 O1 #8 C1 #2 3.105 0.199 0.650 -0.451 -13.501 3.747 0.067 O1 #8 C3 #4 3.370 -0.005 0.270 -0.276 -27.023 3.776 0.066 O1 #8 N1 #5 3.540 -0.069 0.108 -0.177 24.558 3.655 0.072 C5 #9 S1 #1 3.796 0.014 0.604 -0.590 -4.455 4.286 0.134 C5 #9 C1 #2 3.642 -0.008 0.269 -0.277 3.753 4.075 0.067 C5 #9 C2 #3 4.411 -0.055 0.024 -0.079 3.174 4.075 0.067 C6 #10 S1 #1 5.083 -0.073 0.014 -0.087 4.282 4.286 0.134 C6 #10 C3 #4 3.399 0.193 0.642 -0.449 -8.386 4.095 0.067 C6 #10 N2 #6 3.495 0.065 0.422 -0.357 5.265 4.055 0.068 C6 #10 O1 #8 2.970 0.816 1.545 -0.730 8.386 3.916 0.061 C7 #11 C3 #4 4.274 -0.063 0.038 -0.101 1.420 4.095 0.067 C7 #11 N1 #5 3.064 0.817 1.581 -0.765 -1.410 4.015 0.066 C7 #11 C4 #7 3.881 -0.058 0.132 -0.190 1.108 4.095 0.067 C7 #11 O1 #8 4.440 -0.042 0.012 -0.053 -1.197 3.916 0.061 C8 #12 C3 #4 4.397 -0.057 0.027 -0.084 -7.291 4.095 0.067 C8 #12 N1 #5 3.132 0.594 1.259 -0.665 9.722 4.015 0.066 C8 #12 C4 #7 4.575 -0.049 0.016 -0.065 -6.630 4.095 0.067 C8 #12 C5 #9 3.109 1.224 2.164 -0.940 -2.193 4.193 0.068 C9 #13 N1 #5 4.396 -0.053 0.020 -0.073 -6.168 4.015 0.066 C9 #13 C5 #9 4.478 -0.059 0.029 -0.088 1.808 4.193 0.068 C9 #13 C6 #10 3.791 -0.023 0.238 -0.261 -1.538 4.193 0.068 N3 #14 C7 #11 3.766 -0.037 0.210 -0.247 1.681 4.115 0.069 O2 #15 C8 #12 3.578 -0.022 0.225 -0.247 5.354 3.955 0.064 O3 #16 C7 #11 4.150 -0.059 0.035 -0.094 -1.168 3.955 0.064 O3 #16 C8 #12 2.753 2.418 3.753 -1.334 6.930 3.955 0.064 C10 #17 C6 #10 4.287 -0.066 0.051 -0.117 2.049 4.193 0.068 C10 #17 C7 #11 2.818 3.646 5.402 -1.755 -0.370 4.193 0.068 C10 #17 O2 #15 2.744 2.509 3.873 -1.364 6.954 3.955 0.064 C10 #17 O3 #16 3.576 -0.022 0.227 -0.248 5.358 3.955 0.064 C11 #18 C6 #10 3.766 -0.015 0.258 -0.273 1.746 4.193 0.068 C11 #18 C8 #12 2.801 3.873 5.698 -1.825 1.965 4.193 0.068 C11 #18 N3 #14 3.752 -0.033 0.220 -0.253 -8.913 4.115 0.069 C11 #18 O2 #15 4.134 -0.060 0.036 -0.096 6.191 3.955 0.064 C12 #19 N1 #5 4.317 -0.057 0.026 -0.083 7.084 4.015 0.066 C12 #19 C5 #9 3.659 0.035 0.364 -0.329 -1.867 4.193 0.068 C12 #19 C9 #13 2.778 4.190 6.112 -1.922 -1.757 4.193 0.068 C12 #19 N3 #14 4.245 -0.067 0.046 -0.113 -10.518 4.115 0.069 H1 #20 S1 #1 3.164 0.235 0.598 -0.363 0.000 3.929 0.044 H1 #20 C3 #4 2.926 0.145 0.369 -0.224 0.000 3.633 0.027 H1 #20 C4 #7 2.930 0.142 0.364 -0.222 0.000 3.633 0.027 H1 #20 O1 #8 3.316 -0.036 0.031 -0.067 0.000 3.280 0.036 H1 #20 C5 #9 4.036 -0.022 0.011 -0.033 0.000 3.793 0.025 H2 #21 S1 #1 3.619 -0.027 0.125 -0.152 0.000 3.929 0.044 H2 #21 C3 #4 3.235 -0.001 0.116 -0.117 0.000 3.633 0.027 H2 #21 C4 #7 2.852 0.223 0.487 -0.264 0.000 3.633 0.027 H2 #21 O1 #8 3.053 -0.026 0.089 -0.116 0.000 3.280 0.036 H3 #22 C3 #4 3.079 0.047 0.208 -0.161 0.000 3.633 0.027 H3 #22 N2 #6 2.876 0.150 0.389 -0.239 0.000 3.563 0.030 H3 #22 H1 #20 3.047 -0.021 0.016 -0.036 0.000 2.970 0.022 H3 #22 H2 #21 2.401 0.106 0.278 -0.172 0.000 2.970 0.022 H4 #23 C3 #4 3.476 -0.025 0.048 -0.073 0.000 3.633 0.027 H4 #23 N2 #6 3.283 -0.018 0.083 -0.101 0.000 3.563 0.030 H4 #23 H1 #20 2.403 0.105 0.276 -0.171 0.000 2.970 0.022 H4 #23 H2 #21 2.770 -0.016 0.052 -0.068 0.000 2.970 0.022 H5 #24 N1 #5 3.402 -0.031 0.043 -0.074 -6.721 3.489 0.031 H5 #24 C4 #7 2.673 0.547 0.947 -0.400 8.446 3.633 0.027 H5 #24 O1 #8 2.680 0.146 0.414 -0.269 -10.399 3.280 0.036 H5 #24 C8 #12 3.377 -0.001 0.104 -0.105 -1.635 3.793 0.025 H5 #24 C12 #19 2.706 0.705 1.141 -0.436 -2.034 3.793 0.025 H6 #25 C3 #4 3.803 -0.025 0.015 -0.041 8.416 3.633 0.027 H6 #25 N1 #5 2.640 0.432 0.811 -0.380 -11.500 3.489 0.031 H6 #25 C5 #9 2.909 0.282 0.556 -0.274 3.121 3.793 0.025 H6 #25 C6 #10 2.749 0.586 0.979 -0.394 -2.381 3.793 0.025 H6 #25 N3 #14 2.696 0.557 0.963 -0.406 12.341 3.667 0.028 H6 #25 O3 #16 2.457 0.758 1.288 -0.529 -10.330 3.368 0.034 H6 #25 C10 #17 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H6 #25 C11 #18 3.890 -0.024 0.018 -0.042 -1.896 3.793 0.025 H6 #25 C12 #19 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H7 #26 C7 #11 3.906 -0.024 0.017 -0.041 0.358 3.793 0.025 H7 #26 C8 #12 3.429 -0.008 0.086 -0.095 -1.611 3.793 0.025 H7 #26 N3 #14 2.712 0.518 0.909 -0.391 12.269 3.667 0.028 H7 #26 O2 #15 2.467 0.724 1.241 -0.517 -10.292 3.368 0.034 H7 #26 C12 #19 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H8 #27 C7 #11 3.420 -0.007 0.089 -0.096 0.306 3.793 0.025 H8 #27 C8 #12 3.889 -0.024 0.018 -0.042 -1.897 3.793 0.025 H8 #27 C9 #13 3.400 -0.004 0.096 -0.100 1.440 3.793 0.025 H8 #27 H7 #26 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H9 #28 C5 #9 3.892 -0.024 0.018 -0.042 2.343 3.793 0.025 H9 #28 C6 #10 2.679 0.786 1.250 -0.464 -2.442 3.793 0.025 H9 #28 C8 #12 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025 H9 #28 C9 #13 3.867 -0.024 0.019 -0.043 1.691 3.793 0.025 H9 #28 C10 #17 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H9 #28 H5 #24 2.534 0.030 0.151 -0.121 2.891 2.970 0.022 H9 #28 H8 #27 2.463 0.063 0.209 -0.146 2.230 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TETRAMETHOXYFORMALDAZINE 981051416 New Structure Name/Conformational Index: JATBIP ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=C C1 #2 C=N O1 #3 OC=N C2 #4 CR O2 #5 OC=N C3 #6 CR H1 #7 HC H2 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC H6 #12 HC N1B #13 N=C C1B #14 C=N O1B #15 OC=N O2B #16 OC=N C2B #17 CR C3B #18 CR H1B #19 HC H2B #20 HC H3B #21 HC H4B #22 HC H5B #23 HC H6B #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 C1 #2 3 O1 #3 6 C2 #4 1 O2 #5 6 C3 #6 1 H1 #7 5 H2 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 H6 #12 5 N1B #13 9 C1B #14 3 O1B #15 6 O2B #16 6 C2B #17 1 C3B #18 1 H1B #19 5 H2B #20 5 H3B #21 5 H4B #22 5 H5B #23 5 H6B #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 C2 #4 0.000 O2 #5 0.000 C3 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 N1B #13 0.000 C1B #14 0.000 O1B #15 0.000 O2B #16 0.000 C2B #17 0.000 C3B #18 0.000 H1B #19 0.000 H2B #20 0.000 H3B #21 0.000 H4B #22 0.000 H5B #23 0.000 H6B #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.450 C1 #2 0.750 O1 #3 -0.430 C2 #4 0.280 O2 #5 -0.430 C3 #6 0.280 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 N1B #13 -0.450 C1B #14 0.750 O1B #15 -0.430 O2B #16 -0.430 C2B #17 0.280 C3B #18 0.280 H1B #19 0.000 H2B #20 0.000 H3B #21 0.000 H4B #22 0.000 H5B #23 0.000 H6B #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -4.42044 Bond Stretching 0.37855 Angle Bending 11.26277 Out-of-Plane Bending 0.00000 Stretch-Bend 0.54966 Bond Torsion Rotatable Bonds 3.36746 Ring Bonds 0.00000 Total Torsion 3.36746 Nonbonded vdW Repulsion 39.75767 vdW Attraction -18.96361 Net vdW 20.79406 Electrostatic -40.77293 RMS gradient = 2.27E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 9 3 0 1.295 1.290 0.005 0.020 10.077 N1 #1 N1B #13 9 9 1 1.401 1.384 0.017 0.074 3.808 C1 #2 O1 #3 3 6 0 1.362 1.355 0.007 0.019 5.801 C1 #2 O2 #5 3 6 0 1.361 1.355 0.006 0.014 5.801 O1 #3 C2 #4 6 1 0 1.430 1.418 0.012 0.050 5.047 C2 #4 H1 #7 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #4 H2 #8 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #4 H3 #9 1 5 0 1.094 1.093 0.001 0.000 4.766 O2 #5 C3 #6 6 1 0 1.429 1.418 0.011 0.047 5.047 C3 #6 H4 #10 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #6 H5 #11 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #6 H6 #12 1 5 0 1.094 1.093 0.001 0.001 4.766 N1B #13 C1B #14 9 3 0 1.295 1.290 0.005 0.020 10.077 C1B #14 O1B #15 3 6 0 1.362 1.355 0.007 0.019 5.801 C1B #14 O2B #16 3 6 0 1.361 1.355 0.006 0.014 5.801 O1B #15 C2B #17 6 1 0 1.430 1.418 0.012 0.050 5.047 O2B #16 C3B #18 6 1 0 1.429 1.418 0.011 0.047 5.047 C2B #17 H1B #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C2B #17 H2B #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C2B #17 H3B #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C3B #18 H4B #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C3B #18 H5B #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C3B #18 H6B #24 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.3786 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 N1B 3 9 9 1 113.634 108.355 5.279 0.818 1.390 N1 C1 #2 O1 9 3 6 0 123.573 119.478 4.095 0.455 1.275 N1 C1 #2 O2 9 3 6 0 123.121 119.478 3.643 0.362 1.275 O1 C1 #2 O2 6 3 6 0 113.305 109.094 4.211 0.633 1.678 C1 O1 #3 C2 3 6 1 0 118.179 108.055 10.124 1.927 0.923 O1 C2 #4 H1 6 1 5 0 107.907 108.577 -0.670 0.008 0.781 O1 C2 #4 H2 6 1 5 0 110.525 108.577 1.948 0.064 0.781 O1 C2 #4 H3 6 1 5 0 110.522 108.577 1.945 0.064 0.781 H1 C2 #4 H2 5 1 5 0 108.329 108.836 -0.507 0.003 0.516 H1 C2 #4 H3 5 1 5 0 108.330 108.836 -0.506 0.003 0.516 H2 C2 #4 H3 5 1 5 0 111.118 108.836 2.282 0.058 0.516 C1 O2 #5 C3 3 6 1 0 115.382 108.055 7.327 1.031 0.923 O2 C3 #6 H4 6 1 5 0 107.898 108.577 -0.679 0.008 0.781 O2 C3 #6 H5 6 1 5 0 110.600 108.577 2.023 0.069 0.781 O2 C3 #6 H6 6 1 5 0 110.602 108.577 2.025 0.069 0.781 H4 C3 #6 H5 5 1 5 0 108.305 108.836 -0.531 0.003 0.516 H4 C3 #6 H6 5 1 5 0 108.304 108.836 -0.532 0.003 0.516 H5 C3 #6 H6 5 1 5 0 111.019 108.836 2.183 0.053 0.516 N1 N1B #13 C1B 9 9 3 1 113.634 108.355 5.279 0.818 1.390 N1B C1B #14 O1B 9 3 6 0 123.573 119.478 4.095 0.455 1.275 N1B C1B #14 O2B 9 3 6 0 123.121 119.478 3.643 0.362 1.275 O1B C1B #14 O2B 6 3 6 0 113.305 109.094 4.211 0.633 1.678 C1B O1B #15 C2B 3 6 1 0 118.179 108.055 10.124 1.927 0.923 C1B O2B #16 C3B 3 6 1 0 115.382 108.055 7.327 1.031 0.923 O1B C2B #17 H1B 6 1 5 0 107.907 108.577 -0.670 0.008 0.781 O1B C2B #17 H2B 6 1 5 0 110.525 108.577 1.948 0.064 0.781 O1B C2B #17 H3B 6 1 5 0 110.522 108.577 1.945 0.064 0.781 H1B C2B #17 H2B 5 1 5 0 108.329 108.836 -0.507 0.003 0.516 H1B C2B #17 H3B 5 1 5 0 108.330 108.836 -0.506 0.003 0.516 H2B C2B #17 H3B 5 1 5 0 111.118 108.836 2.282 0.058 0.516 O2B C3B #18 H4B 6 1 5 0 107.898 108.577 -0.679 0.008 0.781 O2B C3B #18 H5B 6 1 5 0 110.600 108.577 2.023 0.069 0.781 O2B C3B #18 H6B 6 1 5 0 110.602 108.577 2.025 0.069 0.781 H4B C3B #18 H5B 5 1 5 0 108.305 108.836 -0.531 0.003 0.516 H4B C3B #18 H6B 5 1 5 0 108.304 108.836 -0.532 0.003 0.516 H5B C3B #18 H6B 5 1 5 0 111.019 108.836 2.183 0.053 0.516 TOTAL ANGLE STRAIN ENERGY = 11.2628 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 N1B 3 9 9 2 113.634 5.279 0.005 0.021 0.300 N1B N1 #1 C1 9 9 3 2 113.634 5.279 0.017 0.067 0.300 N1 C1 #2 O1 9 3 6 0 123.573 4.095 0.005 0.016 0.300 O1 C1 #2 N1 6 3 9 0 123.573 4.095 0.007 0.021 0.300 N1 C1 #2 O2 9 3 6 0 123.121 3.643 0.005 0.014 0.300 O2 C1 #2 N1 6 3 9 0 123.121 3.643 0.006 0.016 0.300 O1 C1 #2 O2 6 3 6 0 113.305 4.211 0.007 0.022 0.300 O2 C1 #2 O1 6 3 6 0 113.305 4.211 0.006 0.019 0.300 C1 O1 #3 C2 3 6 1 0 118.179 10.124 0.007 0.044 0.252 C2 O1 #3 C1 1 6 3 0 118.179 10.124 0.012 -0.046 -0.153 O1 C2 #4 H1 6 1 5 0 107.907 -0.670 0.012 -0.009 0.436 H1 C2 #4 O1 5 1 6 0 107.907 -0.670 0.001 0.000 0.013 O1 C2 #4 H2 6 1 5 0 110.525 1.948 0.012 0.025 0.436 H2 C2 #4 O1 5 1 6 0 110.525 1.948 0.001 0.000 0.013 O1 C2 #4 H3 6 1 5 0 110.522 1.945 0.012 0.025 0.436 H3 C2 #4 O1 5 1 6 0 110.522 1.945 0.001 0.000 0.013 H1 C2 #4 H2 5 1 5 0 108.329 -0.507 0.001 0.000 0.115 H2 C2 #4 H1 5 1 5 0 108.329 -0.507 0.001 0.000 0.115 H1 C2 #4 H3 5 1 5 0 108.330 -0.506 0.001 0.000 0.115 H3 C2 #4 H1 5 1 5 0 108.330 -0.506 0.001 0.000 0.115 H2 C2 #4 H3 5 1 5 0 111.118 2.282 0.001 0.001 0.115 H3 C2 #4 H2 5 1 5 0 111.118 2.282 0.001 0.001 0.115 C1 O2 #5 C3 3 6 1 0 115.382 7.327 0.006 0.027 0.252 C3 O2 #5 C1 1 6 3 0 115.382 7.327 0.011 -0.032 -0.153 O2 C3 #6 H4 6 1 5 0 107.898 -0.679 0.011 -0.009 0.436 H4 C3 #6 O2 5 1 6 0 107.898 -0.679 0.001 0.000 0.013 O2 C3 #6 H5 6 1 5 0 110.600 2.023 0.011 0.025 0.436 H5 C3 #6 O2 5 1 6 0 110.600 2.023 0.002 0.000 0.013 O2 C3 #6 H6 6 1 5 0 110.602 2.025 0.011 0.025 0.436 H6 C3 #6 O2 5 1 6 0 110.602 2.025 0.001 0.000 0.013 H4 C3 #6 H5 5 1 5 0 108.305 -0.531 0.001 0.000 0.115 H5 C3 #6 H4 5 1 5 0 108.305 -0.531 0.002 0.000 0.115 H4 C3 #6 H6 5 1 5 0 108.304 -0.532 0.001 0.000 0.115 H6 C3 #6 H4 5 1 5 0 108.304 -0.532 0.001 0.000 0.115 H5 C3 #6 H6 5 1 5 0 111.019 2.183 0.002 0.001 0.115 H6 C3 #6 H5 5 1 5 0 111.019 2.183 0.001 0.001 0.115 N1 N1B #13 C1B 9 9 3 2 113.634 5.279 0.017 0.067 0.300 C1B N1B #13 N1 3 9 9 2 113.634 5.279 0.005 0.021 0.300 N1B C1B #14 O1B 9 3 6 0 123.573 4.095 0.005 0.016 0.300 O1B C1B #14 N1B 6 3 9 0 123.573 4.095 0.007 0.021 0.300 N1B C1B #14 O2B 9 3 6 0 123.121 3.643 0.005 0.014 0.300 O2B C1B #14 N1B 6 3 9 0 123.121 3.643 0.006 0.016 0.300 O1B C1B #14 O2B 6 3 6 0 113.305 4.211 0.007 0.022 0.300 O2B C1B #14 O1B 6 3 6 0 113.305 4.211 0.006 0.019 0.300 C1B O1B #15 C2B 3 6 1 0 118.179 10.124 0.007 0.044 0.252 C2B O1B #15 C1B 1 6 3 0 118.179 10.124 0.012 -0.046 -0.153 C1B O2B #16 C3B 3 6 1 0 115.382 7.327 0.006 0.027 0.252 C3B O2B #16 C1B 1 6 3 0 115.382 7.327 0.011 -0.032 -0.153 O1B C2B #17 H1B 6 1 5 0 107.907 -0.670 0.012 -0.009 0.436 H1B C2B #17 O1B 5 1 6 0 107.907 -0.670 0.001 0.000 0.013 O1B C2B #17 H2B 6 1 5 0 110.525 1.948 0.012 0.025 0.436 H2B C2B #17 O1B 5 1 6 0 110.525 1.948 0.001 0.000 0.013 O1B C2B #17 H3B 6 1 5 0 110.522 1.945 0.012 0.025 0.436 H3B C2B #17 O1B 5 1 6 0 110.522 1.945 0.001 0.000 0.013 H1B C2B #17 H2B 5 1 5 0 108.329 -0.507 0.001 0.000 0.115 H2B C2B #17 H1B 5 1 5 0 108.329 -0.507 0.001 0.000 0.115 H1B C2B #17 H3B 5 1 5 0 108.330 -0.506 0.001 0.000 0.115 H3B C2B #17 H1B 5 1 5 0 108.330 -0.506 0.001 0.000 0.115 H2B C2B #17 H3B 5 1 5 0 111.118 2.282 0.001 0.001 0.115 H3B C2B #17 H2B 5 1 5 0 111.118 2.282 0.001 0.001 0.115 O2B C3B #18 H4B 6 1 5 0 107.898 -0.679 0.011 -0.009 0.436 H4B C3B #18 O2B 5 1 6 0 107.898 -0.679 0.001 0.000 0.013 O2B C3B #18 H5B 6 1 5 0 110.600 2.023 0.011 0.025 0.436 H5B C3B #18 O2B 5 1 6 0 110.600 2.023 0.002 0.000 0.013 O2B C3B #18 H6B 6 1 5 0 110.602 2.025 0.011 0.025 0.436 H6B C3B #18 O2B 5 1 6 0 110.602 2.025 0.001 0.000 0.013 H4B C3B #18 H5B 5 1 5 0 108.305 -0.531 0.001 0.000 0.115 H5B C3B #18 H4B 5 1 5 0 108.305 -0.531 0.002 0.000 0.115 H4B C3B #18 H6B 5 1 5 0 108.304 -0.532 0.001 0.000 0.115 H6B C3B #18 H4B 5 1 5 0 108.304 -0.532 0.001 0.000 0.115 H5B C3B #18 H6B 5 1 5 0 111.019 2.183 0.002 0.001 0.115 H6B C3B #18 H5B 5 1 5 0 111.019 2.183 0.001 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5497 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 O1 O2 #5 9 3 6 6 0.000 0.000 0.130 N1 C1 O2 O1 #3 9 3 6 6 0.000 0.000 0.130 O1 C1 O2 N1 #1 6 3 6 9 0.000 0.000 0.130 N1B C1B O1B O2B #16 9 3 6 6 0.000 0.000 0.130 N1B C1B O2B O1B #15 9 3 6 6 0.000 0.000 0.130 O1B C1B O2B N1B #13 6 3 6 9 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 O1 #3 C2 9 3 6 1 0 -179.998 0.000 0.000 5.500 0.000 N1 C1 #2 O2 #5 C3 9 3 6 1 0 -0.002 0.000 0.000 5.500 0.000 N1 N1B #13 C1B #14 O1B 9 9 3 6 0 0.001 0.000 0.000 16.000 0.000 N1 N1B #13 C1B #14 O2B 9 9 3 6 0 179.998 0.000 0.000 16.000 0.000 C1 N1 #1 N1B #13 C1B 3 9 9 3 1 180.000 0.000 0.000 1.800 0.000 C1 O1 #3 C2 #4 H1 3 6 1 5 0 179.998 0.000 0.572 0.000 -0.304 C1 O1 #3 C2 #4 H2 3 6 1 5 0 61.714 0.421 0.572 0.000 -0.304 C1 O1 #3 C2 #4 H3 3 6 1 5 0 -61.717 0.421 0.572 0.000 -0.304 C1 O2 #5 C3 #6 H4 3 6 1 5 0 -179.999 0.000 0.572 0.000 -0.304 C1 O2 #5 C3 #6 H5 3 6 1 5 0 61.707 0.421 0.572 0.000 -0.304 C1 O2 #5 C3 #6 H6 3 6 1 5 0 -61.706 0.421 0.572 0.000 -0.304 O1 C1 #2 N1 #1 N1B 6 3 9 9 0 -0.001 0.000 0.000 16.000 0.000 O1 C1 #2 O2 #5 C3 6 3 6 1 0 -179.999 0.000 0.000 5.500 0.000 C2 O1 #3 C1 #2 O2 1 6 3 6 0 -0.001 0.000 0.000 5.500 0.000 O2 C1 #2 N1 #1 N1B 6 3 9 9 0 -179.998 0.000 0.000 16.000 0.000 N1B C1B #14 O1B #15 C2B 9 3 6 1 0 179.998 0.000 0.000 5.500 0.000 N1B C1B #14 O2B #16 C3B 9 3 6 1 0 0.002 0.000 0.000 5.500 0.000 C1B O1B #15 C2B #17 H1B 3 6 1 5 0 -179.998 0.000 0.572 0.000 -0.304 C1B O1B #15 C2B #17 H2B 3 6 1 5 0 -61.714 0.421 0.572 0.000 -0.304 C1B O1B #15 C2B #17 H3B 3 6 1 5 0 61.717 0.421 0.572 0.000 -0.304 C1B O2B #16 C3B #18 H4B 3 6 1 5 0 179.999 0.000 0.572 0.000 -0.304 C1B O2B #16 C3B #18 H5B 3 6 1 5 0 -61.707 0.421 0.572 0.000 -0.304 C1B O2B #16 C3B #18 H6B 3 6 1 5 0 61.706 0.421 0.572 0.000 -0.304 O1B C1B #14 O2B #16 C3B 6 3 6 1 0 179.999 0.000 0.000 5.500 0.000 O2B C1B #14 O1B #15 C2B 6 3 6 1 0 0.001 0.000 0.000 5.500 0.000 TOTAL TORSION STRAIN ENERGY = 3.3675 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -16.611 20.794 39.758 -18.964 -40.773 3.367 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 3.613 -0.053 0.163 -0.216 -8.567 3.867 0.069 O2 #5 C2 #4 2.575 3.111 4.700 -1.589 -11.421 3.771 0.068 C3 #6 N1 #1 2.689 2.628 4.073 -1.445 -11.456 3.867 0.069 C3 #6 O1 #3 3.574 -0.059 0.134 -0.193 -8.274 3.771 0.068 C3 #6 C2 #4 4.004 -0.067 0.055 -0.122 6.422 3.938 0.068 H1 #7 C1 #2 3.290 -0.010 0.095 -0.105 0.000 3.633 0.027 H1 #7 O2 #5 3.656 -0.028 0.010 -0.038 0.000 3.325 0.035 H2 #8 C1 #2 2.713 0.453 0.816 -0.364 0.000 3.633 0.027 H2 #8 O2 #5 2.563 0.376 0.757 -0.381 0.000 3.325 0.035 H3 #9 C1 #2 2.713 0.453 0.817 -0.364 0.000 3.633 0.027 H3 #9 O2 #5 2.563 0.376 0.757 -0.381 0.000 3.325 0.035 H4 #10 N1 #1 3.766 -0.026 0.012 -0.038 0.000 3.489 0.031 H4 #10 C1 #2 3.267 -0.006 0.103 -0.110 0.000 3.633 0.027 H5 #11 N1 #1 2.682 0.346 0.689 -0.343 0.000 3.489 0.031 H5 #11 C1 #2 2.668 0.559 0.964 -0.405 0.000 3.633 0.027 H6 #12 N1 #1 2.682 0.346 0.689 -0.343 0.000 3.489 0.031 H6 #12 C1 #2 2.668 0.560 0.964 -0.405 0.000 3.633 0.027 N1B #13 O1 #3 2.614 2.199 3.528 -1.328 18.089 3.682 0.073 N1B #13 C2 #4 4.043 -0.065 0.039 -0.103 -10.222 3.867 0.069 N1B #13 O2 #5 3.554 -0.069 0.114 -0.183 13.371 3.682 0.073 N1B #13 C3 #6 4.086 -0.063 0.034 -0.097 -10.115 3.867 0.069 C1B #14 C1 #2 3.403 0.090 0.468 -0.378 40.568 3.984 0.068 C1B #14 O1 #3 3.908 -0.065 0.047 -0.112 -27.058 3.799 0.067 O1B #15 N1 #1 2.614 2.199 3.528 -1.328 18.089 3.682 0.073 O1B #15 C1 #2 3.908 -0.065 0.047 -0.112 -27.058 3.799 0.067 O2B #16 N1 #1 3.554 -0.069 0.114 -0.183 13.371 3.682 0.073 C2B #17 N1 #1 4.043 -0.065 0.039 -0.103 -10.222 3.867 0.069 C2B #17 N1B #13 3.613 -0.053 0.163 -0.216 -8.567 3.867 0.069 C2B #17 O2B #16 2.575 3.111 4.700 -1.589 -11.421 3.771 0.068 C3B #18 N1 #1 4.086 -0.063 0.034 -0.097 -10.115 3.867 0.069 C3B #18 N1B #13 2.689 2.628 4.073 -1.445 -11.456 3.867 0.069 C3B #18 O1B #15 3.574 -0.059 0.134 -0.193 -8.274 3.771 0.068 C3B #18 C2B #17 4.004 -0.067 0.055 -0.122 6.422 3.938 0.068 H1B #19 C1B #14 3.290 -0.010 0.095 -0.105 0.000 3.633 0.027 H1B #19 O2B #16 3.656 -0.028 0.010 -0.038 0.000 3.325 0.035 H2B #20 C1B #14 2.713 0.453 0.816 -0.364 0.000 3.633 0.027 H2B #20 O2B #16 2.563 0.376 0.757 -0.381 0.000 3.325 0.035 H3B #21 C1B #14 2.713 0.453 0.817 -0.364 0.000 3.633 0.027 H3B #21 O2B #16 2.563 0.376 0.757 -0.381 0.000 3.325 0.035 H4B #22 N1B #13 3.766 -0.026 0.012 -0.038 0.000 3.489 0.031 H4B #22 C1B #14 3.267 -0.006 0.103 -0.110 0.000 3.633 0.027 H5B #23 N1B #13 2.682 0.346 0.689 -0.343 0.000 3.489 0.031 H5B #23 C1B #14 2.668 0.559 0.964 -0.405 0.000 3.633 0.027 H6B #24 N1B #13 2.682 0.346 0.689 -0.343 0.000 3.489 0.031 H6B #24 C1B #14 2.668 0.560 0.964 -0.405 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 7-AMINO-2-CHLORO(1,3)THIAZOLO(4,5-D)PYRIMIDINE 981051416 New Structure Name/Conformational Index: JATCOW RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C1 #2 C5A N1 #3 N5B N2 #4 NPYD C2 #5 CB N3 #6 NPYD C3 #7 CB C4 #8 C5A C5 #9 C5B CL1 #10 CL N4 #11 NC=N H1 #12 HC H2 #13 HNCN H3 #14 HNCN OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C1 #2 63 N1 #3 66 N2 #4 38 C2 #5 37 N3 #6 38 C3 #7 37 C4 #8 63 C5 #9 64 CL1 #10 12 N4 #11 40 H1 #12 5 H2 #13 28 H3 #14 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C2 #5 0.000 N3 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 CL1 #10 0.000 N4 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C1 #2 0.502 N1 #3 -0.565 N2 #4 -0.566 C2 #5 0.470 N3 #6 -0.620 C3 #7 0.410 C4 #8 0.040 C5 #9 0.483 CL1 #10 -0.124 N4 #11 -0.900 H1 #12 0.150 H2 #13 0.400 H3 #14 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -65.81451 Bond Stretching 0.69236 Angle Bending 4.61075 Out-of-Plane Bending 0.36432 Stretch-Bend -0.33952 Bond Torsion Rotatable Bonds 2.05726 Ring Bonds 0.00345 Total Torsion 2.06071 Nonbonded vdW Repulsion 23.54796 vdW Attraction -11.47005 Net vdW 12.07791 Electrostatic -85.28103 RMS gradient = 3.69E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 44 63 0 1.697 1.717 -0.020 0.110 3.589 S1 #1 C4 #8 44 63 0 1.720 1.717 0.003 0.003 3.589 C1 #2 N1 #3 63 66 0 1.307 1.313 -0.006 0.025 8.326 C1 #2 CL1 #10 63 12 0 1.717 1.718 -0.001 0.000 3.413 N1 #3 C5 #9 66 64 0 1.379 1.369 0.010 0.030 4.456 N2 #4 C2 #5 38 37 0 1.334 1.333 0.001 0.000 5.737 N2 #4 C5 #9 38 64 0 1.350 1.340 0.010 0.045 6.978 C2 #5 N3 #6 37 38 0 1.344 1.333 0.011 0.046 5.737 C2 #5 H1 #12 37 5 0 1.086 1.084 0.002 0.002 5.306 N3 #6 C3 #7 38 37 0 1.344 1.333 0.011 0.045 5.737 C3 #7 C4 #8 37 63 0 1.390 1.372 0.018 0.131 6.095 C3 #7 N4 #11 37 40 0 1.384 1.398 -0.014 0.084 6.168 C4 #8 C5 #9 63 64 0 1.394 1.377 0.017 0.136 7.118 N4 #11 H2 #13 40 28 0 1.011 1.018 -0.007 0.025 6.576 N4 #11 H3 #14 40 28 0 1.014 1.018 -0.004 0.009 6.576 TOTAL BOND STRAIN ENERGY = 0.6924 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 88.884 88.495 0.389 0.006 1.962 S1 C1 #2 N1 44 63 66 0 118.142 114.516 3.626 0.240 0.854 S1 C1 #2 CL1 44 63 12 0 119.635 119.321 0.314 0.002 1.035 N1 C1 #2 CL1 66 63 12 0 122.222 122.280 -0.058 0.000 0.980 C1 N1 #3 C5 63 66 64 0 108.111 103.779 4.332 0.481 1.206 C2 N2 #4 C5 37 38 64 0 113.607 111.032 2.575 0.172 1.207 N2 C2 #5 N3 38 37 38 0 127.571 128.938 -1.367 0.030 0.725 N2 C2 #5 H1 38 37 5 0 116.306 115.588 0.718 0.008 0.693 N3 C2 #5 H1 38 37 5 0 116.122 115.588 0.534 0.004 0.693 C2 N3 #6 C3 37 38 37 0 118.640 115.406 3.234 0.243 1.085 N3 C3 #7 C4 38 37 63 0 118.168 115.386 2.782 0.182 1.095 N3 C3 #7 N4 38 37 40 0 117.678 123.755 -6.077 0.864 1.024 C4 C3 #7 N4 63 37 40 0 124.152 122.904 1.248 0.032 0.943 S1 C4 #8 C3 44 63 37 0 132.007 133.930 -1.923 0.063 0.764 S1 C4 #8 C5 44 63 64 0 109.016 108.480 0.536 0.005 0.853 C3 C4 #8 C5 37 63 64 0 118.977 122.881 -3.904 0.233 0.679 N1 C5 #9 N2 66 64 38 0 121.120 124.454 -3.334 0.255 1.022 N1 C5 #9 C4 66 64 63 0 115.846 111.621 4.225 0.394 1.038 N2 C5 #9 C4 38 64 63 0 123.034 121.242 1.792 0.069 0.988 C3 N4 #11 H2 37 40 28 0 116.667 110.288 6.379 0.564 0.662 C3 N4 #11 H3 37 40 28 0 112.052 110.288 1.764 0.045 0.662 H2 N4 #11 H3 28 40 28 0 117.023 109.160 7.863 0.717 0.560 TOTAL ANGLE STRAIN ENERGY = 4.6107 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 88.884 0.389 -0.020 -0.012 0.591 C4 S1 #1 C1 63 44 63 0 88.884 0.389 0.003 0.002 0.591 S1 C1 #2 N1 44 63 66 0 118.142 3.626 -0.020 -0.100 0.542 N1 C1 #2 S1 66 63 44 0 118.142 3.626 -0.006 -0.021 0.365 S1 C1 #2 CL1 44 63 12 0 119.635 0.314 -0.020 -0.008 0.500 CL1 C1 #2 S1 12 63 44 0 119.635 0.314 -0.001 0.000 0.500 N1 C1 #2 CL1 66 63 12 0 122.222 -0.058 -0.006 0.000 0.300 CL1 C1 #2 N1 12 63 66 0 122.222 -0.058 -0.001 0.000 0.500 C1 N1 #3 C5 63 66 64 0 108.111 4.332 -0.006 -0.015 0.213 C5 N1 #3 C1 64 66 63 0 108.111 4.332 0.010 -0.018 -0.173 C2 N2 #4 C5 37 38 64 0 113.607 2.575 0.001 0.002 0.300 C5 N2 #4 C2 64 38 37 0 113.607 2.575 0.010 0.019 0.300 N2 C2 #5 N3 38 37 38 0 127.571 -1.367 0.001 0.002 -0.516 N3 C2 #5 N2 38 37 38 0 127.571 -1.367 0.011 0.019 -0.516 N2 C2 #5 H1 38 37 5 0 116.306 0.718 0.001 0.001 0.389 H1 C2 #5 N2 5 37 38 0 116.306 0.718 0.002 0.001 0.267 N3 C2 #5 H1 38 37 5 0 116.122 0.534 0.011 0.006 0.389 H1 C2 #5 N3 5 37 38 0 116.122 0.534 0.002 0.001 0.267 C2 N3 #6 C3 37 38 37 0 118.640 3.234 0.011 -0.030 -0.342 C3 N3 #6 C2 37 38 37 0 118.640 3.234 0.011 -0.029 -0.342 N3 C3 #7 C4 38 37 63 0 118.168 2.782 0.011 0.022 0.300 C4 C3 #7 N3 63 37 38 0 118.168 2.782 0.018 0.037 0.300 N3 C3 #7 N4 38 37 40 0 117.678 -6.077 0.011 -0.049 0.300 N4 C3 #7 N3 40 37 38 0 117.678 -6.077 -0.014 0.062 0.300 C4 C3 #7 N4 63 37 40 0 124.152 1.248 0.018 0.017 0.300 N4 C3 #7 C4 40 37 63 0 124.152 1.248 -0.014 -0.013 0.300 S1 C4 #8 C3 44 63 37 0 132.007 -1.923 0.003 -0.008 0.500 C3 C4 #8 S1 37 63 44 0 132.007 -1.923 0.018 -0.025 0.300 S1 C4 #8 C5 44 63 64 0 109.016 0.536 0.003 0.003 0.581 C5 C4 #8 S1 64 63 44 0 109.016 0.536 0.017 0.010 0.426 C3 C4 #8 C5 37 63 64 0 118.977 -3.904 0.018 0.008 -0.045 C5 C4 #8 C3 64 63 37 0 118.977 -3.904 0.017 -0.081 0.497 N1 C5 #9 N2 66 64 38 0 121.120 -3.334 0.010 -0.025 0.300 N2 C5 #9 N1 38 64 66 0 121.120 -3.334 0.010 -0.024 0.300 N1 C5 #9 C4 66 64 63 0 115.846 4.225 0.010 0.008 0.078 C4 C5 #9 N1 63 64 66 0 115.846 4.225 0.017 0.030 0.171 N2 C5 #9 C4 38 64 63 0 123.034 1.792 0.010 0.013 0.300 C4 C5 #9 N2 63 64 38 0 123.034 1.792 0.017 0.022 0.300 C3 N4 #11 H2 37 40 28 0 116.667 6.379 -0.014 -0.092 0.423 H2 N4 #11 C3 28 40 37 0 116.667 6.379 -0.007 -0.021 0.186 C3 N4 #11 H3 37 40 28 0 112.052 1.764 -0.014 -0.025 0.423 H3 N4 #11 C3 28 40 37 0 112.052 1.764 -0.004 -0.004 0.186 H2 N4 #11 H3 28 40 28 0 117.023 7.863 -0.007 -0.013 0.094 H3 N4 #11 H2 28 40 28 0 117.023 7.863 -0.004 -0.008 0.094 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3395 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 N1 CL1 #10 44 63 66 12 -0.216 0.000 0.050 S1 C1 CL1 N1 #3 44 63 12 66 0.219 0.000 0.050 N1 C1 CL1 S1 #1 66 63 12 44 -0.225 0.000 0.050 N2 C2 N3 H1 #12 38 37 38 5 -0.112 0.000 0.084 N2 C2 H1 N3 #6 38 37 5 38 0.099 0.000 0.084 N3 C2 H1 N2 #4 38 37 5 38 -0.099 0.000 0.084 N3 C3 C4 N4 #11 38 37 63 40 -0.295 0.000 0.035 N3 C3 N4 C4 #8 38 37 40 63 0.293 0.000 0.035 C4 C3 N4 N3 #6 63 37 40 38 -0.314 0.000 0.035 S1 C4 C3 C5 #9 44 63 37 64 0.066 0.000 0.050 S1 C4 C5 C3 #7 44 63 64 37 0.000 0.000 0.050 C3 C4 C5 S1 #1 37 63 64 44 0.000 0.000 0.050 N1 C5 N2 C4 #8 66 64 38 63 0.151 0.000 0.040 N1 C5 C4 N2 #4 66 64 63 38 -0.144 0.000 0.040 N2 C5 C4 N1 #3 38 64 63 66 0.155 0.000 0.040 C3 N4 H2 H3 #14 37 40 28 28 -37.657 0.124 0.004 C3 N4 H3 H2 #13 37 40 28 28 36.089 0.114 0.004 H2 N4 H3 C3 #7 28 40 28 37 -37.797 0.125 0.004 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.3643 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 N1 #3 C5 44 63 66 64 0 -0.320 0.000 0.000 7.000 0.000 S1 C4 #8 C3 #7 N3 44 63 37 38 0 179.688 0.000 0.000 7.000 0.000 S1 C4 #8 C3 #7 N4 44 63 37 40 0 0.044 0.000 0.000 7.000 0.000 S1 C4 #8 C5 #9 N1 44 63 64 66 0 -0.086 0.000 0.000 7.000 0.000 S1 C4 #8 C5 #9 N2 44 63 64 38 0 -179.914 0.000 0.000 7.000 0.000 C1 S1 #1 C4 #8 C3 63 44 63 37 0 179.855 0.000 0.000 7.000 0.000 C1 S1 #1 C4 #8 C5 63 44 63 64 0 -0.075 0.000 0.000 7.000 0.000 C1 N1 #3 C5 #9 N2 63 66 64 38 0 -179.918 0.000 0.000 7.000 0.000 C1 N1 #3 C5 #9 C4 63 66 64 63 0 0.251 0.000 0.000 7.000 0.000 N1 C1 #2 S1 #1 C4 66 63 44 63 0 0.242 0.000 0.000 7.000 0.000 N1 C5 #9 N2 #4 C2 66 64 38 37 0 -179.909 0.000 0.000 7.000 0.000 N1 C5 #9 C4 #8 C3 66 64 63 37 0 179.973 0.000 0.000 7.000 0.000 N2 C2 #5 N3 #6 C3 38 37 38 37 0 -0.575 0.001 0.000 7.000 0.000 N2 C5 #9 C4 #8 C3 38 64 63 37 0 0.145 0.000 0.000 7.000 0.000 C2 N2 #4 C5 #9 C4 37 38 64 63 0 -0.090 0.000 0.000 7.000 0.000 C2 N3 #6 C3 #7 C4 37 38 37 63 0 0.574 0.001 0.000 7.000 0.000 C2 N3 #6 C3 #7 N4 37 38 37 40 0 -179.759 0.000 0.000 7.000 0.000 N3 C2 #5 N2 #4 C5 38 37 38 64 0 0.312 0.000 0.000 7.000 0.000 N3 C3 #7 C4 #8 C5 38 37 63 64 0 -0.387 0.000 0.000 7.000 0.000 N3 C3 #7 N4 #11 H2 38 37 40 28 0 -154.732 0.729 0.000 4.000 0.000 N3 C3 #7 N4 #11 H3 38 37 40 28 0 -15.967 0.303 0.000 4.000 0.000 C3 N3 #6 C2 #5 H1 37 38 37 5 0 179.549 0.000 0.000 7.000 0.000 C4 S1 #1 C1 #2 CL1 63 44 63 12 0 179.993 0.000 0.000 7.000 0.000 C4 C3 #7 N4 #11 H2 63 37 40 28 0 24.914 0.710 0.000 4.000 0.000 C4 C3 #7 N4 #11 H3 63 37 40 28 0 163.678 0.316 0.000 4.000 0.000 C5 N1 #3 C1 #2 CL1 64 66 63 12 0 179.935 0.000 0.000 7.000 0.000 C5 N2 #4 C2 #5 H1 64 38 37 5 0 -179.812 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 N4 64 63 37 40 0 179.969 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.0607 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -71.146 12.078 23.548 -11.470 -85.281 2.057 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 S1 #1 3.852 -0.098 0.279 -0.377 2.890 4.110 0.123 N2 #4 C1 #2 3.451 0.057 0.397 -0.339 -20.216 3.995 0.065 C2 #5 S1 #1 4.338 -0.133 0.114 -0.247 -2.845 4.286 0.134 C2 #5 C1 #2 4.407 -0.062 0.036 -0.098 17.584 4.193 0.068 C2 #5 N1 #3 3.538 -0.008 0.252 -0.260 -18.445 3.955 0.063 N3 #6 S1 #1 4.018 -0.122 0.164 -0.286 3.037 4.110 0.123 N3 #6 C1 #2 4.602 -0.041 0.010 -0.052 -22.223 3.995 0.065 N3 #6 N1 #3 4.076 -0.054 0.019 -0.073 28.209 3.680 0.072 C3 #7 C1 #2 3.781 -0.020 0.246 -0.266 13.383 4.193 0.068 C3 #7 N1 #3 3.627 -0.035 0.187 -0.222 -15.701 3.955 0.063 C3 #7 N2 #4 2.804 2.249 3.536 -1.287 -20.253 3.995 0.065 C4 #8 C2 #5 2.644 6.593 9.222 -2.629 1.738 4.193 0.068 C5 #9 N3 #6 2.699 3.342 4.981 -1.639 -27.140 3.995 0.065 CL1 #10 C4 #8 4.078 -0.136 0.167 -0.302 -0.299 4.142 0.136 CL1 #10 C5 #9 3.829 -0.089 0.367 -0.456 -3.847 4.142 0.136 N4 #11 S1 #1 3.321 0.811 1.938 -1.127 5.320 4.162 0.130 N4 #11 C1 #2 4.671 -0.043 0.011 -0.054 -31.787 4.055 0.068 N4 #11 N2 #4 4.186 -0.056 0.021 -0.078 39.929 3.816 0.072 N4 #11 C2 #5 3.565 0.021 0.335 -0.314 -29.146 4.055 0.068 N4 #11 C5 #9 3.697 -0.032 0.216 -0.248 -28.905 4.055 0.068 H1 #12 C3 #7 3.274 0.022 0.150 -0.128 4.607 3.793 0.025 H1 #12 C4 #8 3.730 -0.024 0.030 -0.055 0.527 3.793 0.025 H1 #12 C5 #9 3.230 0.036 0.176 -0.140 5.503 3.793 0.025 H2 #13 S1 #1 3.003 -0.025 0.012 -0.037 -3.480 2.793 0.030 H2 #13 C4 #8 2.666 0.262 0.567 -0.305 1.467 3.403 0.031 H3 #14 N3 #6 2.420 -0.016 0.033 -0.049 -25.005 2.540 0.018 H3 #14 C4 #8 3.280 -0.030 0.050 -0.080 1.197 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-(2-(DIAMINOMETHYLENEAMINO)-4-THIAZOLYLMETHYLTHIO)-N'-SULF 981051416 New Structure Name/Conformational Index: JATLOF RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C1 #2 C5A N1 #3 N5B C2 #4 C5B C3 #5 C5A N2 #6 NGD+ C4 #7 CGD+ N3 #8 NGD+ N4 #9 NGD+ C5 #10 CR S2 #11 S C6 #12 CR C7 #13 CR C8 #14 C=N N5 #15 NC=N N6 #16 N=C S3 #17 SO2N N7 #18 NSO2 O1 #19 O2S O2 #20 O2S H1 #21 HC H2 #22 HGD+ H3 #23 HGD+ H4 #24 HGD+ H5 #25 HGD+ H6 #26 HGD+ H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HNCN H14 #34 HNCN H15 #35 HNSO H16 #36 HNSO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C1 #2 63 N1 #3 66 C2 #4 64 C3 #5 63 N2 #6 56 C4 #7 57 N3 #8 56 N4 #9 56 C5 #10 1 S2 #11 15 C6 #12 1 C7 #13 1 C8 #14 3 N5 #15 40 N6 #16 9 S3 #17 18 N7 #18 43 O1 #19 32 O2 #20 32 H1 #21 5 H2 #22 36 H3 #23 36 H4 #24 36 H5 #25 36 H6 #26 36 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 28 H14 #34 28 H15 #35 28 H16 #36 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N2 #6 0.333 C4 #7 0.000 N3 #8 0.333 N4 #9 0.333 C5 #10 0.000 S2 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 N5 #15 0.000 N6 #16 0.000 S3 #17 0.000 N7 #18 0.000 O1 #19 0.000 O2 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C1 #2 0.636 N1 #3 -0.565 C2 #4 0.046 C3 #5 -0.110 N2 #6 -0.775 C4 #7 1.200 N3 #8 -0.967 N4 #9 -0.967 C5 #10 0.411 S2 #11 -0.460 C6 #12 0.230 C7 #13 0.061 C8 #14 0.439 N5 #15 -0.850 N6 #16 -0.638 S3 #17 1.626 N7 #18 -0.978 O1 #19 -0.650 O2 #20 -0.650 H1 #21 0.150 H2 #22 0.450 H3 #23 0.450 H4 #24 0.450 H5 #25 0.450 H6 #26 0.450 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.400 H14 #34 0.400 H15 #35 0.420 H16 #36 0.420 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -377.45700 Bond Stretching 3.42381 Angle Bending 12.61064 Out-of-Plane Bending -0.69895 Stretch-Bend 0.48194 Bond Torsion Rotatable Bonds 8.42086 Ring Bonds 0.02511 Total Torsion 8.44597 Nonbonded vdW Repulsion 45.01778 vdW Attraction -31.13551 Net vdW 13.88227 Electrostatic -415.60269 RMS gradient = 4.10E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 44 63 0 1.712 1.717 -0.005 0.007 3.589 S1 #1 C3 #5 44 63 0 1.713 1.717 -0.004 0.004 3.589 C1 #2 N1 #3 63 66 0 1.313 1.313 0.000 0.000 8.326 C1 #2 N2 #6 63 56 0 1.378 1.378 0.000 0.000 5.900 N1 #3 C2 #4 66 64 0 1.393 1.369 0.024 0.176 4.456 C2 #4 C3 #5 64 63 0 1.384 1.377 0.007 0.023 7.118 C2 #4 C5 #10 64 1 0 1.498 1.469 0.029 0.254 4.518 C3 #5 H1 #21 63 5 0 1.083 1.080 0.003 0.003 5.531 N2 #6 C4 #7 56 57 0 1.344 1.383 -0.039 0.486 4.137 N2 #6 H2 #22 56 36 0 1.009 1.017 -0.008 0.031 6.490 C4 #7 N3 #8 57 56 0 1.343 1.383 -0.040 0.525 4.137 C4 #7 N4 #9 57 56 0 1.337 1.383 -0.046 0.691 4.137 N3 #8 H3 #23 56 36 0 1.012 1.017 -0.005 0.013 6.490 N3 #8 H4 #24 56 36 0 1.012 1.017 -0.005 0.010 6.490 N4 #9 H5 #25 56 36 0 1.009 1.017 -0.008 0.031 6.490 N4 #9 H6 #26 56 36 0 1.024 1.017 0.007 0.024 6.490 C5 #10 S2 #11 1 15 0 1.828 1.805 0.023 0.107 2.893 C5 #10 H7 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #10 H8 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 S2 #11 C6 #12 15 1 0 1.827 1.805 0.022 0.100 2.893 C6 #12 C7 #13 1 1 0 1.525 1.508 0.017 0.085 4.258 C6 #12 H9 #29 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #12 H10 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #13 C8 #14 1 3 0 1.525 1.492 0.033 0.301 4.190 C7 #13 H11 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #13 H12 #32 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #14 N5 #15 3 40 0 1.371 1.370 0.001 0.000 6.110 C8 #14 N6 #16 3 9 0 1.290 1.290 0.000 0.000 10.077 N5 #15 H13 #33 40 28 0 1.025 1.018 0.007 0.020 6.576 N5 #15 H14 #34 40 28 0 1.016 1.018 -0.002 0.001 6.576 N6 #16 S3 #17 9 18 0 1.604 1.626 -0.022 0.157 4.465 S3 #17 N7 #18 18 43 0 1.676 1.710 -0.034 0.288 3.301 S3 #17 O1 #19 18 32 0 1.445 1.450 -0.005 0.022 10.748 S3 #17 O2 #20 18 32 0 1.447 1.450 -0.003 0.007 10.748 N7 #18 H15 #35 43 28 0 1.021 1.028 -0.007 0.023 6.265 N7 #18 H16 #36 43 28 0 1.021 1.028 -0.007 0.025 6.265 TOTAL BOND STRAIN ENERGY = 3.4238 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 63 44 63 0 89.731 88.495 1.236 0.065 1.962 S1 C1 #2 N1 44 63 66 0 115.579 114.516 1.063 0.021 0.854 S1 C1 #2 N2 44 63 56 0 116.411 120.178 -3.767 0.329 1.030 N1 C1 #2 N2 66 63 56 0 128.011 134.888 -6.877 0.951 0.875 C1 N1 #3 C2 63 66 64 0 110.296 103.779 6.517 1.072 1.206 N1 C2 #4 C3 66 64 63 0 114.206 111.621 2.585 0.149 1.038 N1 C2 #4 C5 66 64 1 0 119.441 120.685 -1.244 0.033 0.952 C3 C2 #4 C5 63 64 1 0 126.352 128.041 -1.689 0.049 0.776 S1 C3 #5 C2 44 63 64 0 110.172 108.480 1.692 0.053 0.853 S1 C3 #5 H1 44 63 5 0 121.033 126.141 -5.108 0.233 0.393 C2 C3 #5 H1 64 63 5 0 128.784 131.721 -2.937 0.111 0.577 C1 N2 #6 C4 63 56 57 0 121.700 118.915 2.785 0.170 1.019 C1 N2 #6 H2 63 56 36 0 118.920 123.766 -4.846 0.308 0.579 C4 N2 #6 H2 57 56 36 0 119.377 120.649 -1.272 0.023 0.646 N2 C4 #7 N3 56 57 56 0 119.262 120.010 -0.748 0.017 1.342 N2 C4 #7 N4 56 57 56 0 122.873 120.010 2.863 0.236 1.342 N3 C4 #7 N4 56 57 56 0 117.865 120.010 -2.145 0.137 1.342 C4 N3 #8 H3 57 56 36 0 122.255 120.649 1.606 0.036 0.646 C4 N3 #8 H4 57 56 36 0 120.822 120.649 0.173 0.000 0.646 H3 N3 #8 H4 36 56 36 0 116.922 117.534 -0.612 0.004 0.450 C4 N4 #9 H5 57 56 36 0 123.866 120.649 3.217 0.143 0.646 C4 N4 #9 H6 57 56 36 0 118.593 120.649 -2.056 0.061 0.646 H5 N4 #9 H6 36 56 36 0 117.539 117.534 0.005 0.000 0.450 C2 C5 #10 S2 64 1 15 0 112.777 110.703 2.074 0.098 1.059 C2 C5 #10 H7 64 1 5 0 111.490 110.457 1.033 0.014 0.622 C2 C5 #10 H8 64 1 5 0 108.596 110.457 -1.861 0.048 0.622 S2 C5 #10 H7 15 1 5 0 109.814 109.609 0.205 0.001 0.576 S2 C5 #10 H8 15 1 5 0 107.297 109.609 -2.312 0.069 0.576 H7 C5 #10 H8 5 1 5 0 106.580 108.836 -2.256 0.058 0.516 C5 S2 #11 C6 1 15 1 0 101.069 97.335 3.734 0.492 1.654 S2 C6 #12 C7 15 1 1 0 113.308 107.397 5.911 0.546 0.743 S2 C6 #12 H9 15 1 5 0 107.148 109.609 -2.461 0.078 0.576 S2 C6 #12 H10 15 1 5 0 108.876 109.609 -0.733 0.007 0.576 C7 C6 #12 H9 1 1 5 0 108.827 110.549 -1.722 0.042 0.636 C7 C6 #12 H10 1 1 5 0 112.656 110.549 2.107 0.061 0.636 H9 C6 #12 H10 5 1 5 0 105.597 108.836 -3.239 0.121 0.516 C6 C7 #13 C8 1 1 3 0 109.497 107.517 1.980 0.066 0.777 C6 C7 #13 H11 1 1 5 0 112.362 110.549 1.813 0.045 0.636 C6 C7 #13 H12 1 1 5 0 110.497 110.549 -0.052 0.000 0.636 C8 C7 #13 H11 3 1 5 0 106.548 108.385 -1.837 0.049 0.650 C8 C7 #13 H12 3 1 5 0 110.384 108.385 1.999 0.056 0.650 H11 C7 #13 H12 5 1 5 0 107.467 108.836 -1.369 0.021 0.516 C7 C8 #14 N5 1 3 40 0 116.642 118.457 -1.815 0.072 0.979 C7 C8 #14 N6 1 3 9 0 114.925 119.788 -4.863 0.524 0.978 N5 C8 #14 N6 40 3 9 0 128.433 128.078 0.355 0.002 0.844 C8 N5 #15 H13 3 40 28 0 115.146 114.808 0.338 0.002 0.700 C8 N5 #15 H14 3 40 28 0 117.754 114.808 2.946 0.130 0.700 H13 N5 #15 H14 28 40 28 0 111.369 109.160 2.209 0.059 0.560 C8 N6 #16 S3 3 9 18 0 123.330 114.743 8.587 1.831 1.205 N6 S3 #17 N7 9 18 43 0 107.198 109.227 -2.029 0.121 1.323 N6 S3 #17 O1 9 18 32 0 108.746 109.945 -1.199 0.050 1.583 N6 S3 #17 O2 9 18 32 0 110.563 109.945 0.618 0.013 1.583 N7 S3 #17 O1 43 18 32 0 103.968 108.548 -4.580 0.744 1.569 N7 S3 #17 O2 43 18 32 0 104.362 108.548 -4.186 0.620 1.569 O1 S3 #17 O2 32 18 32 0 120.935 120.924 0.011 0.000 1.569 S3 N7 #18 H15 18 43 28 0 108.304 116.881 -8.577 1.073 0.628 S3 N7 #18 H16 18 43 28 0 107.551 116.881 -9.330 1.276 0.628 H15 N7 #18 H16 28 43 28 0 111.309 112.596 -1.287 0.017 0.477 TOTAL ANGLE STRAIN ENERGY = 12.6106 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 63 44 63 0 89.731 1.236 -0.005 -0.009 0.591 C3 S1 #1 C1 63 44 63 0 89.731 1.236 -0.004 -0.007 0.591 S1 C1 #2 N1 44 63 66 0 115.579 1.063 -0.005 -0.007 0.542 N1 C1 #2 S1 66 63 44 0 115.579 1.063 0.000 0.000 0.365 S1 C1 #2 N2 44 63 56 0 116.411 -3.767 -0.005 0.024 0.500 N2 C1 #2 S1 56 63 44 0 116.411 -3.767 0.000 -0.001 0.300 N1 C1 #2 N2 66 63 56 0 128.011 -6.877 0.000 0.002 0.300 N2 C1 #2 N1 56 63 66 0 128.011 -6.877 0.000 -0.002 0.300 C1 N1 #3 C2 63 66 64 0 110.296 6.517 0.000 -0.001 0.213 C2 N1 #3 C1 64 66 63 0 110.296 6.517 0.024 -0.068 -0.173 N1 C2 #4 C3 66 64 63 0 114.206 2.585 0.024 0.012 0.078 C3 C2 #4 N1 63 64 66 0 114.206 2.585 0.007 0.007 0.171 N1 C2 #4 C5 66 64 1 0 119.441 -1.244 0.024 -0.022 0.300 C5 C2 #4 N1 1 64 66 0 119.441 -1.244 0.029 -0.027 0.300 C3 C2 #4 C5 63 64 1 0 126.352 -1.689 0.007 -0.008 0.300 C5 C2 #4 C3 1 64 63 0 126.352 -1.689 0.029 -0.037 0.300 S1 C3 #5 C2 44 63 64 0 110.172 1.692 -0.004 -0.010 0.581 C2 C3 #5 S1 64 63 44 0 110.172 1.692 0.007 0.012 0.426 S1 C3 #5 H1 44 63 5 0 121.033 -5.108 -0.004 0.023 0.446 H1 C3 #5 S1 5 63 44 0 121.033 -5.108 0.003 0.001 -0.015 C2 C3 #5 H1 64 63 5 0 128.784 -2.937 0.007 -0.018 0.370 H1 C3 #5 C2 5 63 64 0 128.784 -2.937 0.003 -0.001 0.055 C1 N2 #6 C4 63 56 57 0 121.700 2.785 0.000 0.001 0.300 C4 N2 #6 C1 57 56 63 0 121.700 2.785 -0.039 -0.082 0.300 C1 N2 #6 H2 63 56 36 0 118.920 -4.846 0.000 -0.002 0.300 H2 N2 #6 C1 36 56 63 0 118.920 -4.846 -0.008 0.010 0.100 C4 N2 #6 H2 57 56 36 0 119.377 -1.272 -0.039 0.008 0.068 H2 N2 #6 C4 36 56 57 0 119.377 -1.272 -0.008 0.003 0.108 N2 C4 #7 N3 56 57 56 0 119.262 -0.748 -0.039 0.031 0.431 N3 C4 #7 N2 56 57 56 0 119.262 -0.748 -0.040 0.033 0.431 N2 C4 #7 N4 56 57 56 0 122.873 2.863 -0.039 -0.120 0.431 N4 C4 #7 N2 56 57 56 0 122.873 2.863 -0.046 -0.143 0.431 N3 C4 #7 N4 56 57 56 0 117.865 -2.145 -0.040 0.094 0.431 N4 C4 #7 N3 56 57 56 0 117.865 -2.145 -0.046 0.107 0.431 C4 N3 #8 H3 57 56 36 0 122.255 1.606 -0.040 -0.011 0.068 H3 N3 #8 C4 36 56 57 0 122.255 1.606 -0.005 -0.002 0.108 C4 N3 #8 H4 57 56 36 0 120.822 0.173 -0.040 -0.001 0.068 H4 N3 #8 C4 36 56 57 0 120.822 0.173 -0.005 0.000 0.108 H3 N3 #8 H4 36 56 36 0 116.922 -0.612 -0.005 0.001 0.101 H4 N3 #8 H3 36 56 36 0 116.922 -0.612 -0.005 0.001 0.101 C4 N4 #9 H5 57 56 36 0 123.866 3.217 -0.046 -0.025 0.068 H5 N4 #9 C4 36 56 57 0 123.866 3.217 -0.008 -0.007 0.108 C4 N4 #9 H6 57 56 36 0 118.593 -2.056 -0.046 0.016 0.068 H6 N4 #9 C4 36 56 57 0 118.593 -2.056 0.007 -0.004 0.108 H5 N4 #9 H6 36 56 36 0 117.539 0.005 -0.008 0.000 0.101 H6 N4 #9 H5 36 56 36 0 117.539 0.005 0.007 0.000 0.101 C2 C5 #10 S2 64 1 15 0 112.777 2.074 0.029 0.045 0.300 S2 C5 #10 C2 15 1 64 0 112.777 2.074 0.023 0.061 0.500 C2 C5 #10 H7 64 1 5 0 111.490 1.033 0.029 0.022 0.300 H7 C5 #10 C2 5 1 64 0 111.490 1.033 0.001 0.000 0.100 C2 C5 #10 H8 64 1 5 0 108.596 -1.861 0.029 -0.040 0.300 H8 C5 #10 C2 5 1 64 0 108.596 -1.861 0.003 -0.001 0.100 S2 C5 #10 H7 15 1 5 0 109.814 0.205 0.023 0.003 0.255 H7 C5 #10 S2 5 1 15 0 109.814 0.205 0.001 0.000 0.018 S2 C5 #10 H8 15 1 5 0 107.297 -2.312 0.023 -0.034 0.255 H8 C5 #10 S2 5 1 15 0 107.297 -2.312 0.003 0.000 0.018 H7 C5 #10 H8 5 1 5 0 106.580 -2.256 0.001 -0.001 0.115 H8 C5 #10 H7 5 1 5 0 106.580 -2.256 0.003 -0.002 0.115 C5 S2 #11 C6 1 15 1 0 101.069 3.734 0.023 0.027 0.125 C6 S2 #11 C5 1 15 1 0 101.069 3.734 0.022 0.026 0.125 S2 C6 #12 C7 15 1 1 0 113.308 5.911 0.022 0.072 0.217 C7 C6 #12 S2 1 1 15 0 113.308 5.911 0.017 0.035 0.139 S2 C6 #12 H9 15 1 5 0 107.148 -2.461 0.022 -0.035 0.255 H9 C6 #12 S2 5 1 15 0 107.148 -2.461 0.003 0.000 0.018 S2 C6 #12 H10 15 1 5 0 108.876 -0.733 0.022 -0.011 0.255 H10 C6 #12 S2 5 1 15 0 108.876 -0.733 0.001 0.000 0.018 C7 C6 #12 H9 1 1 5 0 108.827 -1.722 0.017 -0.017 0.227 H9 C6 #12 C7 5 1 1 0 108.827 -1.722 0.003 -0.001 0.070 C7 C6 #12 H10 1 1 5 0 112.656 2.107 0.017 0.020 0.227 H10 C6 #12 C7 5 1 1 0 112.656 2.107 0.001 0.000 0.070 H9 C6 #12 H10 5 1 5 0 105.597 -3.239 0.003 -0.003 0.115 H10 C6 #12 H9 5 1 5 0 105.597 -3.239 0.001 -0.001 0.115 C6 C7 #13 C8 1 1 3 0 109.497 1.980 0.017 0.018 0.211 C8 C7 #13 C6 3 1 1 0 109.497 1.980 0.033 0.015 0.092 C6 C7 #13 H11 1 1 5 0 112.362 1.813 0.017 0.018 0.227 H11 C7 #13 C6 5 1 1 0 112.362 1.813 0.002 0.001 0.070 C6 C7 #13 H12 1 1 5 0 110.497 -0.052 0.017 0.000 0.227 H12 C7 #13 C6 5 1 1 0 110.497 -0.052 0.003 0.000 0.070 C8 C7 #13 H11 3 1 5 0 106.548 -1.837 0.033 -0.024 0.157 H11 C7 #13 C8 5 1 3 0 106.548 -1.837 0.002 -0.001 0.115 C8 C7 #13 H12 3 1 5 0 110.384 1.999 0.033 0.026 0.157 H12 C7 #13 C8 5 1 3 0 110.384 1.999 0.003 0.002 0.115 H11 C7 #13 H12 5 1 5 0 107.467 -1.369 0.002 -0.001 0.115 H12 C7 #13 H11 5 1 5 0 107.467 -1.369 0.003 -0.001 0.115 C7 C8 #14 N5 1 3 40 0 116.642 -1.815 0.033 -0.045 0.300 N5 C8 #14 C7 40 3 1 0 116.642 -1.815 0.001 -0.001 0.300 C7 C8 #14 N6 1 3 9 0 114.925 -4.863 0.033 -0.120 0.300 N6 C8 #14 C7 9 3 1 0 114.925 -4.863 0.000 0.001 0.300 N5 C8 #14 N6 40 3 9 0 128.433 0.355 0.001 0.000 0.260 N6 C8 #14 N5 9 3 40 0 128.433 0.355 0.000 0.000 0.680 C8 N5 #15 H13 3 40 28 0 115.146 0.338 0.001 0.000 0.228 H13 N5 #15 C8 28 40 3 0 115.146 0.338 0.007 0.001 0.104 C8 N5 #15 H14 3 40 28 0 117.754 2.946 0.001 0.001 0.228 H14 N5 #15 C8 28 40 3 0 117.754 2.946 -0.002 -0.001 0.104 H13 N5 #15 H14 28 40 28 0 111.369 2.209 0.007 0.003 0.094 H14 N5 #15 H13 28 40 28 0 111.369 2.209 -0.002 -0.001 0.094 C8 N6 #16 S3 3 9 18 0 123.330 8.587 0.000 -0.002 0.300 S3 N6 #16 C8 18 9 3 0 123.330 8.587 -0.022 -0.233 0.500 N6 S3 #17 N7 9 18 43 0 107.198 -2.029 -0.022 0.033 0.300 N7 S3 #17 N6 43 18 9 0 107.198 -2.029 -0.034 0.051 0.300 N6 S3 #17 O1 9 18 32 0 108.746 -1.199 -0.022 0.020 0.300 O1 S3 #17 N6 32 18 9 0 108.746 -1.199 -0.005 0.005 0.300 N6 S3 #17 O2 9 18 32 0 110.563 0.618 -0.022 -0.010 0.300 O2 S3 #17 N6 32 18 9 0 110.563 0.618 -0.003 -0.001 0.300 N7 S3 #17 O1 43 18 32 0 103.968 -4.580 -0.034 0.109 0.281 O1 S3 #17 N7 32 18 43 0 103.968 -4.580 -0.005 0.023 0.384 N7 S3 #17 O2 43 18 32 0 104.362 -4.186 -0.034 0.099 0.281 O2 S3 #17 N7 32 18 43 0 104.362 -4.186 -0.003 0.012 0.384 O1 S3 #17 O2 32 18 32 0 120.935 0.011 -0.005 0.000 0.404 O2 S3 #17 O1 32 18 32 0 120.935 0.011 -0.003 0.000 0.404 S3 N7 #18 H15 18 43 28 0 108.304 -8.577 -0.034 0.254 0.350 H15 N7 #18 S3 28 43 18 0 108.304 -8.577 -0.007 0.008 0.050 S3 N7 #18 H16 18 43 28 0 107.551 -9.330 -0.034 0.276 0.350 H16 N7 #18 S3 28 43 18 0 107.551 -9.330 -0.007 0.009 0.050 H15 N7 #18 H16 28 43 28 0 111.309 -1.287 -0.007 0.003 0.150 H16 N7 #18 H15 28 43 28 0 111.309 -1.287 -0.007 0.004 0.150 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4819 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 N1 N2 #6 44 63 66 56 0.074 0.000 0.050 S1 C1 N2 N1 #3 44 63 56 66 -0.075 0.000 0.050 N1 C1 N2 S1 #1 66 63 56 44 0.085 0.000 0.050 N1 C2 C3 C5 #10 66 64 63 1 0.098 0.000 0.040 N1 C2 C5 C3 #5 66 64 1 63 -0.102 0.000 0.040 C3 C2 C5 N1 #3 63 64 1 66 0.111 0.000 0.040 S1 C3 C2 H1 #21 44 63 64 5 -0.945 0.000 0.014 S1 C3 H1 C2 #4 44 63 5 64 1.036 0.000 0.014 C2 C3 H1 S1 #1 64 63 5 44 -1.139 0.000 0.014 C1 N2 C4 H2 #22 63 56 57 36 0.545 0.000 0.020 C1 N2 H2 C4 #7 63 56 36 57 -0.530 0.000 0.020 C4 N2 H2 C1 #2 57 56 36 63 0.532 0.000 0.020 N2 C4 N3 N4 #9 56 57 56 56 -0.138 0.000 0.158 N2 C4 N4 N3 #8 56 57 56 56 0.144 0.000 0.158 N3 C4 N4 N2 #6 56 57 56 56 -0.137 0.000 0.158 C4 N3 H3 H4 #24 57 56 36 36 0.277 0.000 0.020 C4 N3 H4 H3 #23 57 56 36 36 -0.272 0.000 0.020 H3 N3 H4 C4 #7 36 56 36 57 0.262 0.000 0.020 C4 N4 H5 H6 #26 57 56 36 36 -0.416 0.000 0.020 C4 N4 H6 H5 #25 57 56 36 36 0.393 0.000 0.020 H5 N4 H6 C4 #7 36 56 36 57 -0.389 0.000 0.020 C7 C8 N5 N6 #16 1 3 40 9 0.000 0.000 0.130 C7 C8 N6 N5 #15 1 3 9 40 0.000 0.000 0.130 N5 C8 N6 C7 #13 40 3 9 1 0.000 0.000 0.130 C8 N5 H13 H14 #34 3 40 28 28 -39.078 -0.234 -0.007 C8 N5 H14 H13 #33 3 40 28 28 40.152 -0.247 -0.007 H13 N5 H14 C8 #14 28 40 28 3 -37.790 -0.219 -0.007 S3 N7 H15 H16 #36 18 43 28 28 55.320 0.000 0.000 S3 N7 H16 H15 #35 18 43 28 28 -54.970 0.000 0.000 H15 N7 H16 S3 #17 28 43 28 18 56.932 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6989 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 N1 #3 C2 44 63 66 64 0 -1.315 0.004 0.000 7.000 0.000 S1 C1 #2 N2 #6 C4 44 63 56 57 0 178.239 0.005 0.000 4.800 0.000 S1 C1 #2 N2 #6 H2 44 63 56 36 0 -1.139 0.002 0.000 4.800 0.000 S1 C3 #5 C2 #4 N1 44 63 64 66 0 -0.795 0.001 0.000 7.000 0.000 S1 C3 #5 C2 #4 C5 44 63 64 1 0 179.084 0.002 0.000 7.000 0.000 C1 S1 #1 C3 #5 C2 63 44 63 64 0 0.050 0.000 0.000 7.000 0.000 C1 S1 #1 C3 #5 H1 63 44 63 5 0 178.947 0.002 0.000 7.000 0.000 C1 N1 #3 C2 #4 C3 63 66 64 63 0 1.345 0.004 0.000 7.000 0.000 C1 N1 #3 C2 #4 C5 63 66 64 1 0 -178.543 0.005 0.000 7.000 0.000 C1 N2 #6 C4 #7 N3 63 56 57 56 0 179.426 0.001 0.000 6.000 0.000 C1 N2 #6 C4 #7 N4 63 56 57 56 0 -0.738 0.001 0.000 6.000 0.000 N1 C1 #2 S1 #1 C3 66 63 44 63 0 0.757 0.001 0.000 7.000 0.000 N1 C1 #2 N2 #6 C4 66 63 56 57 0 -1.666 0.004 0.000 4.800 0.000 N1 C1 #2 N2 #6 H2 66 63 56 36 0 178.956 0.002 0.000 4.800 0.000 N1 C2 #4 C3 #5 H1 66 64 63 5 0 -179.582 0.000 0.000 7.000 0.000 N1 C2 #4 C5 #10 S2 66 64 1 15 0 63.747 0.000 0.000 0.000 0.000 N1 C2 #4 C5 #10 H7 66 64 1 5 0 -172.169 0.000 0.000 0.000 0.000 N1 C2 #4 C5 #10 H8 66 64 1 5 0 -55.038 0.000 0.000 0.000 0.000 C2 N1 #3 C1 #2 N2 64 66 63 56 0 178.590 0.004 0.000 7.000 0.000 C2 C5 #10 S2 #11 C6 64 1 15 1 0 57.253 0.002 0.000 0.000 0.400 C3 S1 #1 C1 #2 N2 63 44 63 56 0 -179.160 0.002 0.000 7.000 0.000 C3 C2 #4 C5 #10 S2 63 64 1 15 0 -116.126 0.000 0.000 0.000 0.000 C3 C2 #4 C5 #10 H7 63 64 1 5 0 7.958 0.000 0.000 0.000 0.000 C3 C2 #4 C5 #10 H8 63 64 1 5 0 125.089 0.000 0.000 0.000 0.000 N2 C4 #7 N3 #8 H3 56 57 56 36 0 -0.382 0.107 0.000 4.688 0.107 N2 C4 #7 N3 #8 H4 56 57 56 36 0 179.940 0.000 0.000 4.688 0.107 N2 C4 #7 N4 #9 H5 56 57 56 36 0 -179.696 0.000 0.000 4.688 0.107 N2 C4 #7 N4 #9 H6 56 57 56 36 0 -0.170 0.107 0.000 4.688 0.107 N3 C4 #7 N2 #6 H2 56 57 56 36 0 -1.199 0.109 0.000 4.688 0.107 N3 C4 #7 N4 #9 H5 56 57 56 36 0 0.141 0.107 0.000 4.688 0.107 N3 C4 #7 N4 #9 H6 56 57 56 36 0 179.668 0.000 0.000 4.688 0.107 N4 C4 #7 N2 #6 H2 56 57 56 36 0 178.636 0.003 0.000 4.688 0.107 N4 C4 #7 N3 #8 H3 56 57 56 36 0 179.775 0.000 0.000 4.688 0.107 N4 C4 #7 N3 #8 H4 56 57 56 36 0 0.097 0.107 0.000 4.688 0.107 C5 C2 #4 C3 #5 H1 1 64 63 5 0 0.297 0.000 0.000 7.000 0.000 C5 S2 #11 C6 #12 C7 1 15 1 1 0 66.400 -0.579 -1.047 0.170 0.398 C5 S2 #11 C6 #12 H9 1 15 1 5 0 -173.556 0.013 1.143 -0.231 0.447 C5 S2 #11 C6 #12 H10 1 15 1 5 0 -59.798 0.686 1.143 -0.231 0.447 S2 C6 #12 C7 #13 C8 15 1 1 3 0 -163.385 0.053 0.000 0.000 0.300 S2 C6 #12 C7 #13 H11 15 1 1 5 0 -45.197 0.702 1.142 -0.644 0.367 S2 C6 #12 C7 #13 H12 15 1 1 5 0 74.823 0.173 1.142 -0.644 0.367 C6 S2 #11 C5 #10 H7 1 15 1 5 0 -67.749 0.608 1.143 -0.231 0.447 C6 S2 #11 C5 #10 H8 1 15 1 5 0 176.792 0.003 1.143 -0.231 0.447 C6 C7 #13 C8 #14 N5 1 1 3 40 0 -110.301 0.633 0.000 0.400 0.300 C6 C7 #13 C8 #14 N6 1 1 3 9 0 69.716 0.371 0.000 0.400 0.300 C7 C8 #14 N5 #15 H13 1 3 40 28 0 -158.115 0.542 0.000 3.900 0.000 C7 C8 #14 N5 #15 H14 1 3 40 28 0 -23.540 0.622 0.000 3.900 0.000 C7 C8 #14 N6 #16 S3 1 3 9 18 0 -179.292 0.002 0.000 16.000 0.000 C8 C7 #13 C6 #12 H9 3 1 1 5 0 77.531 -0.100 -0.256 0.058 0.000 C8 C7 #13 C6 #12 H10 3 1 1 5 0 -39.221 -0.204 -0.256 0.058 0.000 C8 N6 #16 S3 #17 N7 3 9 18 43 0 85.897 0.000 0.000 0.000 0.000 C8 N6 #16 S3 #17 O1 3 9 18 32 0 -162.272 0.000 0.000 0.000 0.000 C8 N6 #16 S3 #17 O2 3 9 18 32 0 -27.272 0.000 0.000 0.000 0.000 N5 C8 #14 C7 #13 H11 40 3 1 5 0 127.947 0.536 0.000 0.400 0.300 N5 C8 #14 C7 #13 H12 40 3 1 5 0 11.559 0.289 0.000 0.400 0.300 N5 C8 #14 N6 #16 S3 40 3 9 18 0 0.726 0.003 0.000 16.000 0.000 N6 C8 #14 C7 #13 H11 9 3 1 5 0 -52.036 0.261 0.000 0.400 0.300 N6 C8 #14 C7 #13 H12 9 3 1 5 0 -168.425 0.043 0.000 0.400 0.300 N6 C8 #14 N5 #15 H13 9 3 40 28 0 21.866 1.754 1.496 4.369 -0.417 N6 C8 #14 N5 #15 H14 9 3 40 28 0 156.441 0.621 1.496 4.369 -0.417 N6 S3 #17 N7 #18 H15 9 18 43 28 0 -109.398 0.324 0.000 0.000 0.350 N6 S3 #17 N7 #18 H16 9 18 43 28 0 130.199 0.326 0.000 0.000 0.350 O1 S3 #17 N7 #18 H15 32 18 43 28 0 135.536 0.243 0.528 0.342 0.000 O1 S3 #17 N7 #18 H16 32 18 43 28 0 15.133 0.542 0.528 0.342 0.000 O2 S3 #17 N7 #18 H15 32 18 43 28 0 7.910 0.532 0.528 0.342 0.000 O2 S3 #17 N7 #18 H16 32 18 43 28 0 -112.492 0.455 0.528 0.342 0.000 H9 C6 #12 C7 #13 H11 5 1 1 5 0 -164.280 -0.046 0.284 -1.386 0.314 H9 C6 #12 C7 #13 H12 5 1 1 5 0 -44.260 -0.381 0.284 -1.386 0.314 H10 C6 #12 C7 #13 H11 5 1 1 5 0 78.967 -1.095 0.284 -1.386 0.314 H10 C6 #12 C7 #13 H12 5 1 1 5 0 -161.013 -0.068 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 8.4460 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -393.300 13.882 45.018 -31.136 -415.603 8.421 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #6 C2 #4 3.566 -0.012 0.248 -0.261 -2.465 3.975 0.064 N2 #6 C3 #5 3.749 -0.054 0.135 -0.188 5.586 3.975 0.064 C4 #7 S1 #1 3.907 -0.101 0.281 -0.383 -6.042 4.162 0.127 C4 #7 N1 #3 2.895 0.756 1.505 -0.749 -57.362 3.767 0.068 C4 #7 C2 #4 4.253 -0.061 0.036 -0.097 4.278 4.055 0.066 N3 #8 S1 #1 4.939 -0.060 0.010 -0.070 5.147 4.092 0.121 N3 #8 C1 #2 3.594 -0.022 0.226 -0.248 -42.022 3.975 0.064 N3 #8 N1 #3 4.235 -0.044 0.010 -0.054 42.350 3.650 0.072 N4 #9 S1 #1 4.500 -0.094 0.035 -0.129 5.645 4.092 0.121 N4 #9 C1 #2 2.795 2.168 3.418 -1.250 -53.835 3.975 0.064 N4 #9 N1 #3 2.667 1.557 2.653 -1.096 66.777 3.650 0.072 N4 #9 C2 #4 4.040 -0.063 0.052 -0.116 -3.626 3.975 0.064 C5 #10 S1 #1 4.014 -0.120 0.214 -0.334 -2.015 4.180 0.128 C5 #10 C1 #2 3.620 0.002 0.289 -0.288 17.740 4.075 0.067 S2 #11 S1 #1 5.092 -0.160 0.036 -0.196 2.376 4.369 0.268 S2 #11 C1 #2 4.448 -0.127 0.083 -0.210 -21.604 4.286 0.134 S2 #11 N1 #3 3.295 0.577 1.511 -0.934 19.361 4.075 0.118 S2 #11 C3 #5 3.859 -0.035 0.494 -0.530 3.224 4.286 0.134 C6 #12 S1 #1 4.810 -0.081 0.020 -0.102 -1.257 4.180 0.128 C6 #12 C1 #2 4.598 -0.046 0.014 -0.060 10.453 4.075 0.067 C6 #12 N1 #3 3.834 -0.067 0.059 -0.126 -11.116 3.795 0.067 C6 #12 C2 #4 3.171 0.617 1.294 -0.676 0.822 4.075 0.067 C6 #12 C3 #5 3.697 -0.026 0.225 -0.251 -2.242 4.075 0.067 C7 #13 C2 #4 3.799 -0.049 0.161 -0.210 0.243 4.075 0.067 C7 #13 C3 #5 3.949 -0.064 0.099 -0.163 -0.557 4.075 0.067 C7 #13 C5 #10 3.303 0.153 0.579 -0.426 1.862 3.938 0.068 C8 #14 C2 #4 4.538 -0.051 0.018 -0.068 1.468 4.095 0.067 C8 #14 C3 #5 4.272 -0.063 0.039 -0.102 -3.711 4.095 0.067 C8 #14 C5 #10 4.464 -0.048 0.014 -0.062 13.272 3.961 0.068 C8 #14 S2 #11 4.136 -0.129 0.156 -0.285 -12.015 4.198 0.129 N5 #15 C6 #12 3.435 0.024 0.351 -0.327 -13.970 3.914 0.070 N6 #16 S1 #1 4.344 -0.115 0.065 -0.180 3.857 4.127 0.126 N6 #16 C2 #4 4.131 -0.064 0.046 -0.110 -2.341 4.015 0.066 N6 #16 C3 #5 3.528 0.021 0.329 -0.308 6.513 4.015 0.066 N6 #16 C5 #10 4.460 -0.044 0.011 -0.054 -19.305 3.867 0.069 N6 #16 S2 #11 4.534 -0.099 0.037 -0.136 21.262 4.127 0.126 N6 #16 C6 #12 2.985 0.724 1.467 -0.742 -12.042 3.867 0.069 S3 #17 S1 #1 4.898 -0.154 0.035 -0.189 -8.729 4.203 0.258 S3 #17 C3 #5 4.541 -0.101 0.035 -0.136 -12.938 4.100 0.133 S3 #17 C6 #12 4.465 -0.095 0.029 -0.124 27.507 3.968 0.135 S3 #17 C7 #13 3.916 -0.134 0.159 -0.294 6.229 3.968 0.135 S3 #17 N5 #15 3.035 1.521 3.036 -1.515 -111.578 3.945 0.138 N7 #18 C8 #14 3.372 0.086 0.469 -0.383 -31.252 3.938 0.070 N7 #18 N5 #15 3.659 -0.059 0.156 -0.215 74.430 3.890 0.072 O1 #19 S1 #1 4.291 -0.110 0.062 -0.171 3.978 4.075 0.120 O1 #19 C3 #5 4.234 -0.056 0.027 -0.082 5.542 3.955 0.064 O1 #19 C8 #14 3.682 -0.065 0.110 -0.175 -19.044 3.823 0.068 O2 #20 C7 #13 4.390 -0.043 0.010 -0.053 -2.965 3.795 0.069 O2 #20 C8 #14 2.892 0.950 1.783 -0.833 -24.160 3.823 0.068 O2 #20 N5 #15 2.734 1.694 2.841 -1.147 65.909 3.767 0.072 H1 #21 C1 #2 3.477 -0.014 0.073 -0.087 6.738 3.793 0.025 H1 #21 N1 #3 3.377 -0.034 0.032 -0.066 -6.163 3.368 0.034 H1 #21 C5 #10 2.972 0.091 0.286 -0.195 5.081 3.599 0.028 H1 #21 S2 #11 4.273 -0.036 0.015 -0.051 -5.300 3.929 0.044 H1 #21 C7 #13 3.727 -0.027 0.018 -0.045 0.805 3.599 0.028 H1 #21 C8 #14 3.903 -0.023 0.011 -0.034 5.532 3.633 0.027 H1 #21 N6 #16 3.123 -0.005 0.124 -0.128 -10.016 3.489 0.031 H1 #21 S3 #17 4.093 -0.039 0.012 -0.050 19.548 3.643 0.054 H2 #22 S1 #1 2.707 -0.029 0.045 -0.073 -3.252 2.793 0.030 H2 #22 N3 #8 2.513 0.221 0.530 -0.310 -42.278 3.146 0.036 H2 #22 N4 #9 3.254 -0.034 0.023 -0.058 -32.794 3.146 0.036 H3 #23 N2 #6 2.559 0.158 0.433 -0.275 -33.273 3.146 0.036 H3 #23 N4 #9 3.231 -0.035 0.026 -0.060 -33.020 3.146 0.036 H3 #23 H2 #22 2.334 -0.002 0.088 -0.090 28.204 2.614 0.022 H4 #24 N2 #6 3.242 -0.035 0.024 -0.059 -26.370 3.146 0.036 H4 #24 N4 #9 2.506 0.231 0.546 -0.315 -42.388 3.146 0.036 H5 #25 N2 #6 3.283 -0.034 0.021 -0.054 -26.048 3.146 0.036 H5 #25 N3 #8 2.551 0.168 0.449 -0.281 -41.655 3.146 0.036 H5 #25 H4 #24 2.340 -0.003 0.085 -0.089 28.133 2.614 0.022 H6 #26 C1 #2 2.457 0.783 1.298 -0.515 37.920 3.403 0.031 H6 #26 N1 #3 1.890 0.246 0.464 -0.219 -43.546 2.494 0.018 H6 #26 C2 #4 3.179 -0.024 0.074 -0.098 2.138 3.403 0.031 H6 #26 N2 #6 2.567 0.149 0.419 -0.270 -33.175 3.146 0.036 H6 #26 N3 #8 3.222 -0.035 0.027 -0.062 -33.116 3.146 0.036 H7 #27 S1 #1 4.382 -0.033 0.011 -0.043 0.000 3.929 0.044 H7 #27 N1 #3 3.410 -0.033 0.029 -0.062 0.000 3.368 0.034 H7 #27 C3 #5 2.724 0.651 1.069 -0.417 0.000 3.793 0.025 H7 #27 C6 #12 3.063 0.042 0.203 -0.160 0.000 3.599 0.028 H7 #27 C7 #13 3.002 0.073 0.255 -0.183 0.000 3.599 0.028 H7 #27 H1 #21 2.703 -0.010 0.070 -0.080 0.000 2.970 0.022 H8 #28 C1 #2 3.949 -0.023 0.015 -0.038 0.000 3.793 0.025 H8 #28 N1 #3 2.742 0.145 0.401 -0.255 0.000 3.368 0.034 H8 #28 C3 #5 3.281 0.020 0.147 -0.126 0.000 3.793 0.025 H8 #28 C6 #12 3.786 -0.026 0.015 -0.040 0.000 3.599 0.028 H9 #29 C5 #10 3.783 -0.026 0.015 -0.041 0.000 3.599 0.028 H9 #29 C8 #14 2.863 0.209 0.467 -0.257 0.000 3.633 0.027 H9 #29 N5 #15 3.421 -0.028 0.050 -0.078 0.000 3.563 0.030 H9 #29 N6 #16 3.563 -0.031 0.024 -0.054 0.000 3.489 0.031 H10 #30 S1 #1 3.936 -0.044 0.043 -0.088 0.000 3.929 0.044 H10 #30 C1 #2 3.778 -0.025 0.026 -0.050 0.000 3.793 0.025 H10 #30 N1 #3 3.257 -0.032 0.051 -0.084 0.000 3.368 0.034 H10 #30 C2 #4 2.769 0.539 0.915 -0.376 0.000 3.793 0.025 H10 #30 C3 #5 3.112 0.091 0.269 -0.178 0.000 3.793 0.025 H10 #30 C5 #10 2.972 0.090 0.285 -0.195 0.000 3.599 0.028 H10 #30 C8 #14 2.620 0.694 1.148 -0.454 0.000 3.633 0.027 H10 #30 N5 #15 3.709 -0.028 0.018 -0.046 0.000 3.563 0.030 H10 #30 N6 #16 2.644 0.423 0.799 -0.376 0.000 3.489 0.031 H10 #30 S3 #17 3.965 -0.044 0.018 -0.062 0.000 3.643 0.054 H11 #31 C2 #4 3.389 -0.003 0.100 -0.102 0.000 3.793 0.025 H11 #31 C3 #5 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025 H11 #31 C5 #10 2.815 0.241 0.518 -0.276 0.000 3.599 0.028 H11 #31 S2 #11 2.923 0.769 1.372 -0.603 0.000 3.929 0.044 H11 #31 N5 #15 3.192 -0.005 0.117 -0.122 0.000 3.563 0.030 H11 #31 N6 #16 2.574 0.600 1.046 -0.446 0.000 3.489 0.031 H11 #31 S3 #17 4.126 -0.037 0.011 -0.048 0.000 3.643 0.054 H11 #31 H1 #21 3.034 -0.021 0.016 -0.038 0.000 2.970 0.022 H11 #31 H7 #27 2.215 0.362 0.650 -0.288 0.000 2.970 0.022 H11 #31 H9 #29 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #31 H10 #30 2.690 -0.008 0.074 -0.082 0.000 2.970 0.022 H12 #32 S2 #11 3.145 0.261 0.639 -0.377 0.000 3.929 0.044 H12 #32 N5 #15 2.539 0.864 1.396 -0.531 0.000 3.563 0.030 H12 #32 N6 #16 3.283 -0.026 0.067 -0.093 0.000 3.489 0.031 H12 #32 H9 #29 2.392 0.114 0.289 -0.176 0.000 2.970 0.022 H12 #32 H10 #30 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H13 #33 C7 #13 3.356 -0.032 0.024 -0.056 1.784 3.276 0.033 H13 #33 N6 #16 2.635 -0.017 0.012 -0.029 -23.675 2.561 0.018 H13 #33 S3 #17 2.714 0.238 0.706 -0.468 78.146 3.305 0.065 H13 #33 O2 #20 1.969 0.138 0.311 -0.173 -42.764 2.494 0.019 H14 #34 C7 #13 2.609 0.212 0.502 -0.290 2.285 3.276 0.033 H14 #34 H12 #32 2.243 0.117 0.292 -0.175 0.000 2.792 0.021 H15 #35 O2 #20 2.401 -0.018 0.030 -0.048 -27.744 2.494 0.019 H16 #36 O1 #19 2.392 -0.017 0.032 -0.049 -27.844 2.494 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-(2-N',N'-(DIMETHYLHYDRAZINO)-4-THIAZOLYLMETHYLTHIO)-N''-S 981051416 New Structure Name/Conformational Index: JATMEW RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C1 #2 C5A N1 #3 N5B C2 #4 C5B C3 #5 C5A N2 #6 NC=N N3 #7 NR C4 #8 CR C5 #9 CR C6 #10 CR S2 #11 S C7 #12 CR C8 #13 CR C9 #14 C=N N4 #15 NC=N N5 #16 N=C S3 #17 SO2N N6 #18 NSO2 O1 #19 O2S O2 #20 O2S H1 #21 HC H2 #22 HNCN H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HC H14 #34 HC H15 #35 HNCN H16 #36 HNCN H17 #37 HNSO H18 #38 HNSO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C1 #2 63 N1 #3 66 C2 #4 64 C3 #5 63 N2 #6 40 N3 #7 8 C4 #8 1 C5 #9 1 C6 #10 1 S2 #11 15 C7 #12 1 C8 #13 1 C9 #14 3 N4 #15 40 N5 #16 9 S3 #17 18 N6 #18 43 O1 #19 32 O2 #20 32 H1 #21 5 H2 #22 28 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 5 H14 #34 5 H15 #35 28 H16 #36 28 H17 #37 28 H18 #38 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N2 #6 0.000 N3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 S2 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 N4 #15 0.000 N5 #16 0.000 S3 #17 0.000 N6 #18 0.000 O1 #19 0.000 O2 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 H17 #37 0.000 H18 #38 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C1 #2 0.462 N1 #3 -0.565 C2 #4 0.046 C3 #5 -0.110 N2 #6 -0.495 N3 #7 -0.529 C4 #8 0.270 C5 #9 0.270 C6 #10 0.411 S2 #11 -0.460 C7 #12 0.230 C8 #13 0.061 C9 #14 0.439 N4 #15 -0.850 N5 #16 -0.638 S3 #17 1.626 N6 #18 -0.978 O1 #19 -0.650 O2 #20 -0.650 H1 #21 0.150 H2 #22 0.400 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.400 H16 #36 0.400 H17 #37 0.420 H18 #38 0.420 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -130.46673 Bond Stretching 2.06585 Angle Bending 14.82021 Out-of-Plane Bending -1.10533 Stretch-Bend 1.20751 Bond Torsion Rotatable Bonds 9.86323 Ring Bonds 0.02388 Total Torsion 9.88711 Nonbonded vdW Repulsion 47.59858 vdW Attraction -32.54523 Net vdW 15.05336 Electrostatic -172.39544 RMS gradient = 2.55E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 44 63 0 1.730 1.717 0.013 0.044 3.589 S1 #1 C3 #5 44 63 0 1.709 1.717 -0.008 0.016 3.589 C1 #2 N1 #3 63 66 0 1.317 1.313 0.004 0.009 8.326 C1 #2 N2 #6 63 40 0 1.365 1.348 0.017 0.128 6.733 N1 #3 C2 #4 66 64 0 1.388 1.369 0.019 0.116 4.456 C2 #4 C3 #5 64 63 0 1.382 1.377 0.005 0.011 7.118 C2 #4 C6 #10 64 1 0 1.494 1.469 0.025 0.191 4.518 C3 #5 H1 #21 63 5 0 1.081 1.080 0.001 0.000 5.531 N2 #6 N3 #7 40 8 0 1.421 1.390 0.031 0.237 3.710 N2 #6 H2 #22 40 28 0 1.019 1.018 0.001 0.001 6.576 N3 #7 C4 #8 8 1 0 1.464 1.451 0.013 0.064 5.084 N3 #7 C5 #9 8 1 0 1.467 1.451 0.016 0.088 5.084 C4 #8 H3 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C4 #8 H4 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #8 H5 #25 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #9 H6 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #9 H7 #27 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #9 H8 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #10 S2 #11 1 15 0 1.827 1.805 0.022 0.101 2.893 C6 #10 H9 #29 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #10 H10 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 S2 #11 C7 #12 15 1 0 1.825 1.805 0.020 0.081 2.893 C7 #12 C8 #13 1 1 0 1.524 1.508 0.016 0.072 4.258 C7 #12 H11 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #12 H12 #32 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #13 C9 #14 1 3 0 1.523 1.492 0.031 0.277 4.190 C8 #13 H13 #33 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #13 H14 #34 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #14 N4 #15 3 40 0 1.372 1.370 0.002 0.002 6.110 C9 #14 N5 #16 3 9 0 1.290 1.290 0.000 0.000 10.077 N4 #15 H15 #35 40 28 0 1.015 1.018 -0.003 0.004 6.576 N4 #15 H16 #36 40 28 0 1.022 1.018 0.004 0.009 6.576 N5 #16 S3 #17 9 18 0 1.603 1.626 -0.023 0.170 4.465 S3 #17 N6 #18 18 43 0 1.675 1.710 -0.035 0.320 3.301 S3 #17 O1 #19 18 32 0 1.444 1.450 -0.006 0.026 10.748 S3 #17 O2 #20 18 32 0 1.448 1.450 -0.002 0.003 10.748 N6 #18 H17 #37 43 28 0 1.020 1.028 -0.008 0.028 6.265 N6 #18 H18 #38 43 28 0 1.019 1.028 -0.009 0.038 6.265 TOTAL BOND STRAIN ENERGY = 2.0659 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 63 44 63 0 90.137 88.495 1.642 0.115 1.962 S1 C1 #2 N1 44 63 66 0 114.064 114.516 -0.452 0.004 0.854 S1 C1 #2 N2 44 63 40 0 124.674 125.881 -1.207 0.030 0.943 N1 C1 #2 N2 66 63 40 0 121.230 130.926 -9.696 2.068 0.940 C1 N1 #3 C2 63 66 64 0 111.262 103.779 7.483 1.403 1.206 N1 C2 #4 C3 66 64 63 0 114.304 111.621 2.683 0.161 1.038 N1 C2 #4 C6 66 64 1 0 119.241 120.685 -1.444 0.044 0.952 C3 C2 #4 C6 63 64 1 0 126.448 128.041 -1.593 0.044 0.776 S1 C3 #5 C2 44 63 64 0 110.215 108.480 1.735 0.056 0.853 S1 C3 #5 H1 44 63 5 0 121.034 126.141 -5.107 0.233 0.393 C2 C3 #5 H1 64 63 5 0 128.737 131.721 -2.984 0.115 0.577 C1 N2 #6 N3 63 40 8 0 114.974 108.085 6.889 1.338 1.351 C1 N2 #6 H2 63 40 28 0 112.875 116.188 -3.313 0.165 0.670 N3 N2 #6 H2 8 40 28 0 117.146 111.915 5.231 0.442 0.764 N2 N3 #7 C4 40 8 1 0 108.067 105.609 2.458 0.177 1.363 N2 N3 #7 C5 40 8 1 0 109.759 105.609 4.150 0.500 1.363 C4 N3 #7 C5 1 8 1 0 110.670 107.018 3.652 0.311 1.090 N3 C4 #8 H3 8 1 5 0 112.324 110.297 2.027 0.058 0.653 N3 C4 #8 H4 8 1 5 0 110.433 110.297 0.136 0.000 0.653 N3 C4 #8 H5 8 1 5 0 110.436 110.297 0.139 0.000 0.653 H3 C4 #8 H4 5 1 5 0 108.248 108.836 -0.588 0.004 0.516 H3 C4 #8 H5 5 1 5 0 108.412 108.836 -0.424 0.002 0.516 H4 C4 #8 H5 5 1 5 0 106.797 108.836 -2.039 0.048 0.516 N3 C5 #9 H6 8 1 5 0 110.709 110.297 0.412 0.002 0.653 N3 C5 #9 H7 8 1 5 0 112.276 110.297 1.979 0.055 0.653 N3 C5 #9 H8 8 1 5 0 110.309 110.297 0.012 0.000 0.653 H6 C5 #9 H7 5 1 5 0 108.243 108.836 -0.593 0.004 0.516 H6 C5 #9 H8 5 1 5 0 106.736 108.836 -2.100 0.051 0.516 H7 C5 #9 H8 5 1 5 0 108.373 108.836 -0.463 0.002 0.516 C2 C6 #10 S2 64 1 15 0 113.829 110.703 3.126 0.222 1.059 C2 C6 #10 H9 64 1 5 0 108.793 110.457 -1.664 0.038 0.622 C2 C6 #10 H10 64 1 5 0 111.082 110.457 0.625 0.005 0.622 S2 C6 #10 H9 15 1 5 0 107.198 109.609 -2.411 0.075 0.576 S2 C6 #10 H10 15 1 5 0 109.243 109.609 -0.366 0.002 0.576 H9 C6 #10 H10 5 1 5 0 106.353 108.836 -2.483 0.071 0.516 C6 S2 #11 C7 1 15 1 0 101.190 97.335 3.855 0.524 1.654 S2 C7 #12 C8 15 1 1 0 112.448 107.397 5.051 0.401 0.743 S2 C7 #12 H11 15 1 5 0 110.026 109.609 0.417 0.002 0.576 S2 C7 #12 H12 15 1 5 0 106.985 109.609 -2.624 0.089 0.576 C8 C7 #12 H11 1 1 5 0 112.276 110.549 1.727 0.041 0.636 C8 C7 #12 H12 1 1 5 0 109.037 110.549 -1.512 0.032 0.636 H11 C7 #12 H12 5 1 5 0 105.701 108.836 -3.135 0.114 0.516 C7 C8 #13 C9 1 1 3 0 109.161 107.517 1.644 0.045 0.777 C7 C8 #13 H13 1 1 5 0 110.801 110.549 0.252 0.001 0.636 C7 C8 #13 H14 1 1 5 0 111.968 110.549 1.419 0.028 0.636 C9 C8 #13 H13 3 1 5 0 109.755 108.385 1.370 0.026 0.650 C9 C8 #13 H14 3 1 5 0 107.501 108.385 -0.884 0.011 0.650 H13 C8 #13 H14 5 1 5 0 107.579 108.836 -1.257 0.018 0.516 C8 C9 #14 N4 1 3 40 0 116.436 118.457 -2.021 0.089 0.979 C8 C9 #14 N5 1 3 9 0 115.255 119.788 -4.533 0.454 0.978 N4 C9 #14 N5 40 3 9 0 128.308 128.078 0.230 0.001 0.844 C9 N4 #15 H15 3 40 28 0 117.850 114.808 3.042 0.139 0.700 C9 N4 #15 H16 3 40 28 0 115.753 114.808 0.945 0.014 0.700 H15 N4 #15 H16 28 40 28 0 112.028 109.160 2.868 0.099 0.560 C9 N5 #16 S3 3 9 18 0 121.756 114.743 7.013 1.236 1.205 N5 S3 #17 N6 9 18 43 0 106.625 109.227 -2.602 0.200 1.323 N5 S3 #17 O1 9 18 32 0 109.547 109.945 -0.398 0.006 1.583 N5 S3 #17 O2 9 18 32 0 110.241 109.945 0.296 0.003 1.583 N6 S3 #17 O1 43 18 32 0 104.021 108.548 -4.527 0.727 1.569 N6 S3 #17 O2 43 18 32 0 104.742 108.548 -3.806 0.512 1.569 O1 S3 #17 O2 32 18 32 0 120.530 120.924 -0.394 0.005 1.569 S3 N6 #18 H17 18 43 28 0 107.991 116.881 -8.890 1.155 0.628 S3 N6 #18 H18 18 43 28 0 108.579 116.881 -8.302 1.004 0.628 H17 N6 #18 H18 28 43 28 0 112.339 112.596 -0.257 0.001 0.477 TOTAL ANGLE STRAIN ENERGY = 14.8202 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 63 44 63 0 90.137 1.642 0.013 0.032 0.591 C3 S1 #1 C1 63 44 63 0 90.137 1.642 -0.008 -0.019 0.591 S1 C1 #2 N1 44 63 66 0 114.064 -0.452 0.013 -0.008 0.542 N1 C1 #2 S1 66 63 44 0 114.064 -0.452 0.004 -0.002 0.365 S1 C1 #2 N2 44 63 40 0 124.674 -1.207 0.013 -0.020 0.500 N2 C1 #2 S1 40 63 44 0 124.674 -1.207 0.017 -0.015 0.300 N1 C1 #2 N2 66 63 40 0 121.230 -9.696 0.004 -0.029 0.300 N2 C1 #2 N1 40 63 66 0 121.230 -9.696 0.017 -0.121 0.300 C1 N1 #3 C2 63 66 64 0 111.262 7.483 0.004 0.016 0.213 C2 N1 #3 C1 64 66 63 0 111.262 7.483 0.019 -0.063 -0.173 N1 C2 #4 C3 66 64 63 0 114.304 2.683 0.019 0.010 0.078 C3 C2 #4 N1 63 64 66 0 114.304 2.683 0.005 0.005 0.171 N1 C2 #4 C6 66 64 1 0 119.241 -1.444 0.019 -0.021 0.300 C6 C2 #4 N1 1 64 66 0 119.241 -1.444 0.025 -0.027 0.300 C3 C2 #4 C6 63 64 1 0 126.448 -1.593 0.005 -0.006 0.300 C6 C2 #4 C3 1 64 63 0 126.448 -1.593 0.025 -0.030 0.300 S1 C3 #5 C2 44 63 64 0 110.215 1.735 -0.008 -0.020 0.581 C2 C3 #5 S1 64 63 44 0 110.215 1.735 0.005 0.009 0.426 S1 C3 #5 H1 44 63 5 0 121.034 -5.107 -0.008 0.045 0.446 H1 C3 #5 S1 5 63 44 0 121.034 -5.107 0.001 0.000 -0.015 C2 C3 #5 H1 64 63 5 0 128.737 -2.984 0.005 -0.013 0.370 H1 C3 #5 C2 5 63 64 0 128.737 -2.984 0.001 0.000 0.055 C1 N2 #6 N3 63 40 8 0 114.974 6.889 0.017 0.086 0.300 N3 N2 #6 C1 8 40 63 0 114.974 6.889 0.031 0.159 0.300 C1 N2 #6 H2 63 40 28 0 112.875 -3.313 0.017 -0.041 0.300 H2 N2 #6 C1 28 40 63 0 112.875 -3.313 0.001 -0.001 0.100 N3 N2 #6 H2 8 40 28 0 117.146 5.231 0.031 0.121 0.300 H2 N2 #6 N3 28 40 8 0 117.146 5.231 0.001 0.002 0.100 N2 N3 #7 C4 40 8 1 0 108.067 2.458 0.031 0.057 0.300 C4 N3 #7 N2 1 8 40 0 108.067 2.458 0.013 0.025 0.300 N2 N3 #7 C5 40 8 1 0 109.759 4.150 0.031 0.096 0.300 C5 N3 #7 N2 1 8 40 0 109.759 4.150 0.016 0.049 0.300 C4 N3 #7 C5 1 8 1 0 110.670 3.652 0.013 0.038 0.312 C5 N3 #7 C4 1 8 1 0 110.670 3.652 0.016 0.045 0.312 N3 C4 #8 H3 8 1 5 0 112.324 2.027 0.013 0.024 0.358 H3 C4 #8 N3 5 1 8 0 112.324 2.027 0.003 0.000 0.027 N3 C4 #8 H4 8 1 5 0 110.433 0.136 0.013 0.002 0.358 H4 C4 #8 N3 5 1 8 0 110.433 0.136 0.003 0.000 0.027 N3 C4 #8 H5 8 1 5 0 110.436 0.139 0.013 0.002 0.358 H5 C4 #8 N3 5 1 8 0 110.436 0.139 0.003 0.000 0.027 H3 C4 #8 H4 5 1 5 0 108.248 -0.588 0.003 -0.001 0.115 H4 C4 #8 H3 5 1 5 0 108.248 -0.588 0.003 -0.001 0.115 H3 C4 #8 H5 5 1 5 0 108.412 -0.424 0.003 0.000 0.115 H5 C4 #8 H3 5 1 5 0 108.412 -0.424 0.003 0.000 0.115 H4 C4 #8 H5 5 1 5 0 106.797 -2.039 0.003 -0.002 0.115 H5 C4 #8 H4 5 1 5 0 106.797 -2.039 0.003 -0.002 0.115 N3 C5 #9 H6 8 1 5 0 110.709 0.412 0.016 0.006 0.358 H6 C5 #9 N3 5 1 8 0 110.709 0.412 0.003 0.000 0.027 N3 C5 #9 H7 8 1 5 0 112.276 1.979 0.016 0.028 0.358 H7 C5 #9 N3 5 1 8 0 112.276 1.979 0.003 0.000 0.027 N3 C5 #9 H8 8 1 5 0 110.309 0.012 0.016 0.000 0.358 H8 C5 #9 N3 5 1 8 0 110.309 0.012 0.003 0.000 0.027 H6 C5 #9 H7 5 1 5 0 108.243 -0.593 0.003 -0.001 0.115 H7 C5 #9 H6 5 1 5 0 108.243 -0.593 0.003 -0.001 0.115 H6 C5 #9 H8 5 1 5 0 106.736 -2.100 0.003 -0.002 0.115 H8 C5 #9 H6 5 1 5 0 106.736 -2.100 0.003 -0.002 0.115 H7 C5 #9 H8 5 1 5 0 108.373 -0.463 0.003 0.000 0.115 H8 C5 #9 H7 5 1 5 0 108.373 -0.463 0.003 0.000 0.115 C2 C6 #10 S2 64 1 15 0 113.829 3.126 0.025 0.059 0.300 S2 C6 #10 C2 15 1 64 0 113.829 3.126 0.022 0.088 0.500 C2 C6 #10 H9 64 1 5 0 108.793 -1.664 0.025 -0.031 0.300 H9 C6 #10 C2 5 1 64 0 108.793 -1.664 0.003 -0.001 0.100 C2 C6 #10 H10 64 1 5 0 111.082 0.625 0.025 0.012 0.300 H10 C6 #10 C2 5 1 64 0 111.082 0.625 0.002 0.000 0.100 S2 C6 #10 H9 15 1 5 0 107.198 -2.411 0.022 -0.035 0.255 H9 C6 #10 S2 5 1 15 0 107.198 -2.411 0.003 0.000 0.018 S2 C6 #10 H10 15 1 5 0 109.243 -0.366 0.022 -0.005 0.255 H10 C6 #10 S2 5 1 15 0 109.243 -0.366 0.002 0.000 0.018 H9 C6 #10 H10 5 1 5 0 106.353 -2.483 0.003 -0.002 0.115 H10 C6 #10 H9 5 1 5 0 106.353 -2.483 0.002 -0.001 0.115 C6 S2 #11 C7 1 15 1 0 101.190 3.855 0.022 0.027 0.125 C7 S2 #11 C6 1 15 1 0 101.190 3.855 0.020 0.024 0.125 S2 C7 #12 C8 15 1 1 0 112.448 5.051 0.020 0.056 0.217 C8 C7 #12 S2 1 1 15 0 112.448 5.051 0.016 0.027 0.139 S2 C7 #12 H11 15 1 5 0 110.026 0.417 0.020 0.005 0.255 H11 C7 #12 S2 5 1 15 0 110.026 0.417 0.001 0.000 0.018 S2 C7 #12 H12 15 1 5 0 106.985 -2.624 0.020 -0.034 0.255 H12 C7 #12 S2 5 1 15 0 106.985 -2.624 0.003 0.000 0.018 C8 C7 #12 H11 1 1 5 0 112.276 1.727 0.016 0.015 0.227 H11 C7 #12 C8 5 1 1 0 112.276 1.727 0.001 0.000 0.070 C8 C7 #12 H12 1 1 5 0 109.037 -1.512 0.016 -0.013 0.227 H12 C7 #12 C8 5 1 1 0 109.037 -1.512 0.003 -0.001 0.070 H11 C7 #12 H12 5 1 5 0 105.701 -3.135 0.001 -0.001 0.115 H12 C7 #12 H11 5 1 5 0 105.701 -3.135 0.003 -0.003 0.115 C7 C8 #13 C9 1 1 3 0 109.161 1.644 0.016 0.014 0.211 C9 C8 #13 C7 3 1 1 0 109.161 1.644 0.031 0.012 0.092 C7 C8 #13 H13 1 1 5 0 110.801 0.252 0.016 0.002 0.227 H13 C8 #13 C7 5 1 1 0 110.801 0.252 0.003 0.000 0.070 C7 C8 #13 H14 1 1 5 0 111.968 1.419 0.016 0.013 0.227 H14 C8 #13 C7 5 1 1 0 111.968 1.419 0.002 0.001 0.070 C9 C8 #13 H13 3 1 5 0 109.755 1.370 0.031 0.017 0.157 H13 C8 #13 C9 5 1 3 0 109.755 1.370 0.003 0.001 0.115 C9 C8 #13 H14 3 1 5 0 107.501 -0.884 0.031 -0.011 0.157 H14 C8 #13 C9 5 1 3 0 107.501 -0.884 0.002 -0.001 0.115 H13 C8 #13 H14 5 1 5 0 107.579 -1.257 0.003 -0.001 0.115 H14 C8 #13 H13 5 1 5 0 107.579 -1.257 0.002 -0.001 0.115 C8 C9 #14 N4 1 3 40 0 116.436 -2.021 0.031 -0.048 0.300 N4 C9 #14 C8 40 3 1 0 116.436 -2.021 0.002 -0.003 0.300 C8 C9 #14 N5 1 3 9 0 115.255 -4.533 0.031 -0.107 0.300 N5 C9 #14 C8 9 3 1 0 115.255 -4.533 0.000 0.001 0.300 N4 C9 #14 N5 40 3 9 0 128.308 0.230 0.002 0.000 0.260 N5 C9 #14 N4 9 3 40 0 128.308 0.230 0.000 0.000 0.680 C9 N4 #15 H15 3 40 28 0 117.850 3.042 0.002 0.004 0.228 H15 N4 #15 C9 28 40 3 0 117.850 3.042 -0.003 -0.002 0.104 C9 N4 #15 H16 3 40 28 0 115.753 0.945 0.002 0.001 0.228 H16 N4 #15 C9 28 40 3 0 115.753 0.945 0.004 0.001 0.104 H15 N4 #15 H16 28 40 28 0 112.028 2.868 -0.003 -0.002 0.094 H16 N4 #15 H15 28 40 28 0 112.028 2.868 0.004 0.003 0.094 C9 N5 #16 S3 3 9 18 0 121.756 7.013 0.000 -0.002 0.300 S3 N5 #16 C9 18 9 3 0 121.756 7.013 -0.023 -0.198 0.500 N5 S3 #17 N6 9 18 43 0 106.625 -2.602 -0.023 0.044 0.300 N6 S3 #17 N5 43 18 9 0 106.625 -2.602 -0.035 0.069 0.300 N5 S3 #17 O1 9 18 32 0 109.547 -0.398 -0.023 0.007 0.300 O1 S3 #17 N5 32 18 9 0 109.547 -0.398 -0.006 0.002 0.300 N5 S3 #17 O2 9 18 32 0 110.241 0.296 -0.023 -0.005 0.300 O2 S3 #17 N5 32 18 9 0 110.241 0.296 -0.002 0.000 0.300 N6 S3 #17 O1 43 18 32 0 104.021 -4.527 -0.035 0.113 0.281 O1 S3 #17 N6 32 18 43 0 104.021 -4.527 -0.006 0.025 0.384 N6 S3 #17 O2 43 18 32 0 104.742 -3.806 -0.035 0.095 0.281 O2 S3 #17 N6 32 18 43 0 104.742 -3.806 -0.002 0.007 0.384 O1 S3 #17 O2 32 18 32 0 120.530 -0.394 -0.006 0.002 0.404 O2 S3 #17 O1 32 18 32 0 120.530 -0.394 -0.002 0.001 0.404 S3 N6 #18 H17 18 43 28 0 107.991 -8.890 -0.035 0.277 0.350 H17 N6 #18 S3 28 43 18 0 107.991 -8.890 -0.008 0.009 0.050 S3 N6 #18 H18 18 43 28 0 108.579 -8.302 -0.035 0.259 0.350 H18 N6 #18 S3 28 43 18 0 108.579 -8.302 -0.009 0.009 0.050 H17 N6 #18 H18 28 43 28 0 112.339 -0.257 -0.008 0.001 0.150 H18 N6 #18 H17 28 43 28 0 112.339 -0.257 -0.009 0.001 0.150 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2075 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 N1 N2 #6 44 63 66 40 -1.676 0.003 0.050 S1 C1 N2 N1 #3 44 63 40 66 1.860 0.004 0.050 N1 C1 N2 S1 #1 66 63 40 44 -1.789 0.004 0.050 N1 C2 C3 C6 #10 66 64 63 1 0.782 0.001 0.040 N1 C2 C6 C3 #5 66 64 1 63 -0.817 0.001 0.040 C3 C2 C6 N1 #3 63 64 1 66 0.886 0.001 0.040 S1 C3 C2 H1 #21 44 63 64 5 1.068 0.000 0.014 S1 C3 H1 C2 #4 44 63 5 64 -1.169 0.000 0.014 C2 C3 H1 S1 #1 64 63 5 44 1.285 0.001 0.014 C1 N2 N3 H2 #22 63 40 8 28 -38.088 -0.159 -0.005 C1 N2 H2 N3 #7 63 40 28 8 37.367 -0.153 -0.005 N3 N2 H2 C1 #2 8 40 28 63 -38.933 -0.166 -0.005 N2 N3 C4 C5 #9 40 8 1 1 53.958 0.000 0.000 N2 N3 C5 C4 #8 40 8 1 1 -54.766 0.000 0.000 C4 N3 C5 N2 #6 1 8 1 40 55.246 0.000 0.000 C8 C9 N4 N5 #16 1 3 40 9 0.316 0.000 0.130 C8 C9 N5 N4 #15 1 3 9 40 -0.313 0.000 0.130 N4 C9 N5 C8 #13 40 3 9 1 0.361 0.000 0.130 C9 N4 H15 H16 #36 3 40 28 28 -38.281 -0.225 -0.007 C9 N4 H16 H15 #35 3 40 28 28 37.458 -0.215 -0.007 H15 N4 H16 C9 #14 28 40 28 3 -36.221 -0.201 -0.007 S3 N6 H17 H18 #38 18 43 28 28 -53.452 0.000 0.000 S3 N6 H18 H17 #37 18 43 28 28 53.715 0.000 0.000 H17 N6 H18 S3 #17 28 43 28 18 -55.697 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1053 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 N1 #3 C2 44 63 66 64 0 -0.059 0.000 0.000 7.000 0.000 S1 C1 #2 N2 #6 N3 44 63 40 8 0 37.562 1.338 0.000 3.600 0.000 S1 C1 #2 N2 #6 H2 44 63 40 28 0 175.532 0.022 0.000 3.600 0.000 S1 C3 #5 C2 #4 N1 44 63 64 66 0 1.441 0.004 0.000 7.000 0.000 S1 C3 #5 C2 #4 C6 44 63 64 1 0 -179.531 0.000 0.000 7.000 0.000 C1 S1 #1 C3 #5 C2 63 44 63 64 0 -1.197 0.003 0.000 7.000 0.000 C1 S1 #1 C3 #5 H1 63 44 63 5 0 -179.951 0.000 0.000 7.000 0.000 C1 N1 #3 C2 #4 C3 63 66 64 63 0 -0.902 0.002 0.000 7.000 0.000 C1 N1 #3 C2 #4 C6 63 66 64 1 0 179.994 0.000 0.000 7.000 0.000 C1 N2 #6 N3 #7 C4 63 40 8 1 0 -143.456 0.250 0.000 0.000 0.375 C1 N2 #6 N3 #7 C5 63 40 8 1 0 95.767 0.243 0.000 0.000 0.375 N1 C1 #2 S1 #1 C3 66 63 44 63 0 0.743 0.001 0.000 7.000 0.000 N1 C1 #2 N2 #6 N3 66 63 40 8 0 -144.614 1.207 0.000 3.600 0.000 N1 C1 #2 N2 #6 H2 66 63 40 28 0 -6.644 0.048 0.000 3.600 0.000 N1 C2 #4 C3 #5 H1 66 64 63 5 0 -179.928 0.000 0.000 7.000 0.000 N1 C2 #4 C6 #10 S2 66 64 1 15 0 -74.888 0.000 0.000 0.000 0.000 N1 C2 #4 C6 #10 H9 66 64 1 5 0 44.566 0.000 0.000 0.000 0.000 N1 C2 #4 C6 #10 H10 66 64 1 5 0 161.306 0.000 0.000 0.000 0.000 C2 N1 #3 C1 #2 N2 64 66 63 40 0 -178.099 0.008 0.000 7.000 0.000 C2 C6 #10 S2 #11 C7 64 1 15 1 0 -55.943 0.004 0.000 0.000 0.400 C3 S1 #1 C1 #2 N2 63 44 63 40 0 178.706 0.004 0.000 7.000 0.000 C3 C2 #4 C6 #10 S2 63 64 1 15 0 106.127 0.000 0.000 0.000 0.000 C3 C2 #4 C6 #10 H9 63 64 1 5 0 -134.419 0.000 0.000 0.000 0.000 C3 C2 #4 C6 #10 H10 63 64 1 5 0 -17.679 0.000 0.000 0.000 0.000 N2 N3 #7 C4 #8 H3 40 8 1 5 0 -60.151 -0.226 0.000 -0.300 0.500 N2 N3 #7 C4 #8 H4 40 8 1 5 0 60.794 -0.228 0.000 -0.300 0.500 N2 N3 #7 C4 #8 H5 40 8 1 5 0 178.693 0.000 0.000 -0.300 0.500 N2 N3 #7 C5 #9 H6 40 8 1 5 0 -61.554 -0.231 0.000 -0.300 0.500 N2 N3 #7 C5 #9 H7 40 8 1 5 0 59.545 -0.223 0.000 -0.300 0.500 N2 N3 #7 C5 #9 H8 40 8 1 5 0 -179.470 0.000 0.000 -0.300 0.500 C4 N3 #7 N2 #6 H2 1 8 40 28 0 80.430 0.097 0.000 0.000 0.375 C4 N3 #7 C5 #9 H6 1 8 1 5 0 179.255 0.000 0.393 -0.385 0.562 C4 N3 #7 C5 #9 H7 1 8 1 5 0 -59.646 0.009 0.393 -0.385 0.562 C4 N3 #7 C5 #9 H8 1 8 1 5 0 61.339 -0.005 0.393 -0.385 0.562 C5 N3 #7 N2 #6 H2 1 8 40 28 0 -40.347 0.091 0.000 0.000 0.375 C5 N3 #7 C4 #8 H3 1 8 1 5 0 60.057 0.006 0.393 -0.385 0.562 C5 N3 #7 C4 #8 H4 1 8 1 5 0 -178.999 0.000 0.393 -0.385 0.562 C5 N3 #7 C4 #8 H5 1 8 1 5 0 -61.100 -0.003 0.393 -0.385 0.562 C6 C2 #4 C3 #5 H1 1 64 63 5 0 -0.900 0.002 0.000 7.000 0.000 C6 S2 #11 C7 #12 C8 1 15 1 1 0 -68.841 -0.544 -1.047 0.170 0.398 C6 S2 #11 C7 #12 H11 1 15 1 5 0 57.113 0.721 1.143 -0.231 0.447 C6 S2 #11 C7 #12 H12 1 15 1 5 0 171.475 0.023 1.143 -0.231 0.447 S2 C7 #12 C8 #13 C9 15 1 1 3 0 172.803 0.011 0.000 0.000 0.300 S2 C7 #12 C8 #13 H13 15 1 1 5 0 -66.215 0.272 1.142 -0.644 0.367 S2 C7 #12 C8 #13 H14 15 1 1 5 0 53.892 0.496 1.142 -0.644 0.367 C7 S2 #11 C6 #10 H9 1 15 1 5 0 -176.298 0.004 1.143 -0.231 0.447 C7 S2 #11 C6 #10 H10 1 15 1 5 0 68.853 0.600 1.143 -0.231 0.447 C7 C8 #13 C9 #14 N4 1 1 3 40 0 96.469 0.595 0.000 0.400 0.300 C7 C8 #13 C9 #14 N5 1 1 3 9 0 -83.181 0.492 0.000 0.400 0.300 C8 C9 #14 N4 #15 H15 1 3 40 28 0 21.438 0.521 0.000 3.900 0.000 C8 C9 #14 N4 #15 H16 1 3 40 28 0 157.978 0.548 0.000 3.900 0.000 C8 C9 #14 N5 #16 S3 1 3 9 18 0 177.150 0.040 0.000 16.000 0.000 C9 C8 #13 C7 #12 H11 3 1 1 5 0 48.078 -0.181 -0.256 0.058 0.000 C9 C8 #13 C7 #12 H12 3 1 1 5 0 -68.712 -0.124 -0.256 0.058 0.000 C9 N5 #16 S3 #17 N6 3 9 18 43 0 155.545 0.000 0.000 0.000 0.000 C9 N5 #16 S3 #17 O1 3 9 18 32 0 -92.472 0.000 0.000 0.000 0.000 C9 N5 #16 S3 #17 O2 3 9 18 32 0 42.395 0.000 0.000 0.000 0.000 N4 C9 #14 C8 #13 H13 40 3 1 5 0 -25.148 0.260 0.000 0.400 0.300 N4 C9 #14 C8 #13 H14 40 3 1 5 0 -141.875 0.364 0.000 0.400 0.300 N4 C9 #14 N5 #16 S3 40 3 9 18 0 -2.451 0.029 0.000 16.000 0.000 N5 C9 #14 C8 #13 H13 9 3 1 5 0 155.201 0.180 0.000 0.400 0.300 N5 C9 #14 C8 #13 H14 9 3 1 5 0 38.475 0.240 0.000 0.400 0.300 N5 C9 #14 N4 #15 H15 9 3 40 28 0 -158.965 0.499 1.496 4.369 -0.417 N5 C9 #14 N4 #15 H16 9 3 40 28 0 -22.425 1.786 1.496 4.369 -0.417 N5 S3 #17 N6 #18 H17 9 18 43 28 0 99.291 0.257 0.000 0.000 0.350 N5 S3 #17 N6 #18 H18 9 18 43 28 0 -138.652 0.273 0.000 0.000 0.350 O1 S3 #17 N6 #18 H17 32 18 43 28 0 -16.460 0.545 0.528 0.342 0.000 O1 S3 #17 N6 #18 H18 32 18 43 28 0 105.597 0.510 0.528 0.342 0.000 O2 S3 #17 N6 #18 H17 32 18 43 28 0 -143.842 0.170 0.528 0.342 0.000 O2 S3 #17 N6 #18 H18 32 18 43 28 0 -21.785 0.556 0.528 0.342 0.000 H11 C7 #12 C8 #13 H13 5 1 1 5 0 169.059 -0.022 0.284 -1.386 0.314 H11 C7 #12 C8 #13 H14 5 1 1 5 0 -70.834 -1.023 0.284 -1.386 0.314 H12 C7 #12 C8 #13 H13 5 1 1 5 0 52.270 -0.625 0.284 -1.386 0.314 H12 C7 #12 C8 #13 H14 5 1 1 5 0 172.377 -0.011 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 9.8871 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -147.479 15.053 47.599 -32.545 -172.395 9.863 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #6 C2 #4 3.528 0.043 0.379 -0.336 -1.592 4.055 0.068 N2 #6 C3 #5 3.784 -0.051 0.162 -0.213 3.537 4.055 0.068 N3 #7 S1 #1 3.078 2.937 4.993 -2.056 3.370 4.215 0.134 N3 #7 N1 #3 3.507 -0.032 0.220 -0.251 20.939 3.850 0.068 N3 #7 C2 #4 4.526 -0.054 0.020 -0.074 -1.774 4.115 0.069 N3 #7 C3 #5 4.469 -0.057 0.024 -0.081 4.276 4.115 0.069 C4 #8 S1 #1 4.156 -0.128 0.138 -0.266 -1.705 4.180 0.128 C4 #8 C1 #2 3.499 0.074 0.433 -0.359 8.756 4.075 0.067 C5 #9 S1 #1 4.013 -0.120 0.215 -0.334 -1.765 4.180 0.128 C5 #9 C1 #2 3.161 0.647 1.338 -0.690 9.677 4.075 0.067 C5 #9 N1 #3 4.020 -0.060 0.032 -0.092 -12.454 3.795 0.067 C6 #10 S1 #1 4.006 -0.119 0.220 -0.338 -2.019 4.180 0.128 C6 #10 C1 #2 3.625 -0.001 0.284 -0.285 12.870 4.075 0.067 S2 #11 S1 #1 5.077 -0.162 0.038 -0.200 2.384 4.369 0.268 S2 #11 C1 #2 4.552 -0.119 0.061 -0.180 -15.339 4.286 0.134 S2 #11 N1 #3 3.417 0.266 1.004 -0.738 18.679 4.075 0.118 S2 #11 C3 #5 3.792 0.016 0.609 -0.593 3.280 4.286 0.134 C7 #12 S1 #1 4.764 -0.085 0.023 -0.108 -1.269 4.180 0.128 C7 #12 N1 #3 3.994 -0.062 0.035 -0.096 -10.678 3.795 0.067 C7 #12 C2 #4 3.176 0.602 1.271 -0.669 0.820 4.075 0.067 C7 #12 C3 #5 3.565 0.030 0.348 -0.318 -2.324 4.075 0.067 C8 #13 C2 #4 3.822 -0.053 0.149 -0.202 0.242 4.075 0.067 C8 #13 C3 #5 3.859 -0.057 0.132 -0.190 -0.570 4.075 0.067 C8 #13 C6 #10 3.317 0.137 0.551 -0.414 1.855 3.938 0.068 C9 #14 C2 #4 4.701 -0.043 0.011 -0.054 1.418 4.095 0.067 C9 #14 C3 #5 4.344 -0.060 0.031 -0.091 -3.649 4.095 0.067 C9 #14 C6 #10 4.575 -0.042 0.010 -0.053 12.954 3.961 0.068 C9 #14 S2 #11 4.139 -0.129 0.155 -0.284 -12.006 4.198 0.129 N4 #15 S2 #11 4.964 -0.069 0.013 -0.082 25.895 4.162 0.130 N4 #15 C7 #12 3.304 0.133 0.553 -0.420 -14.516 3.914 0.070 N5 #16 S1 #1 4.694 -0.085 0.023 -0.108 3.572 4.127 0.126 N5 #16 C2 #4 4.477 -0.049 0.016 -0.065 -2.162 4.015 0.066 N5 #16 C3 #5 3.765 -0.053 0.149 -0.202 6.109 4.015 0.066 N5 #16 S2 #11 4.701 -0.084 0.023 -0.107 20.514 4.127 0.126 N5 #16 C7 #12 3.107 0.381 0.954 -0.573 -11.575 3.867 0.069 S3 #17 C3 #5 4.902 -0.070 0.013 -0.082 -11.994 4.100 0.133 S3 #17 C7 #12 4.538 -0.088 0.023 -0.112 27.071 3.968 0.135 S3 #17 C8 #13 3.906 -0.134 0.164 -0.298 6.244 3.968 0.135 S3 #17 N4 #15 2.998 1.804 3.443 -1.638 -112.921 3.945 0.138 N6 #18 C9 #14 3.822 -0.067 0.102 -0.170 -27.618 3.938 0.070 N6 #18 N4 #15 4.521 -0.044 0.010 -0.054 60.388 3.890 0.072 O1 #19 C9 #14 3.291 0.069 0.431 -0.362 -21.270 3.823 0.068 O1 #19 N4 #15 3.638 -0.069 0.112 -0.181 49.747 3.767 0.072 O2 #20 C9 #14 2.932 0.784 1.547 -0.763 -23.835 3.823 0.068 O2 #20 N4 #15 2.834 1.076 1.987 -0.910 63.609 3.767 0.072 H1 #21 C1 #2 3.494 -0.015 0.069 -0.084 4.871 3.793 0.025 H1 #21 N1 #3 3.370 -0.034 0.033 -0.067 -6.175 3.368 0.034 H1 #21 C6 #10 2.967 0.094 0.291 -0.197 5.089 3.599 0.028 H1 #21 S2 #11 4.137 -0.041 0.023 -0.063 -5.473 3.929 0.044 H1 #21 C7 #12 3.644 -0.028 0.024 -0.052 3.101 3.599 0.028 H1 #21 C8 #13 3.498 -0.027 0.040 -0.068 0.856 3.599 0.028 H1 #21 C9 #14 3.822 -0.025 0.014 -0.039 5.647 3.633 0.027 H1 #21 N5 #16 3.132 -0.006 0.120 -0.126 -9.988 3.489 0.031 H2 #22 N1 #3 2.454 -0.018 0.022 -0.040 -22.494 2.494 0.018 H2 #22 C4 #8 2.796 0.045 0.231 -0.185 9.452 3.276 0.033 H2 #22 C5 #9 2.548 0.309 0.647 -0.337 10.354 3.276 0.033 H3 #23 C1 #2 3.957 -0.023 0.014 -0.037 0.000 3.793 0.025 H3 #23 N2 #6 2.623 0.588 1.019 -0.432 0.000 3.563 0.030 H3 #23 C5 #9 2.697 0.441 0.804 -0.363 0.000 3.599 0.028 H3 #23 H2 #22 2.679 -0.020 0.036 -0.055 0.000 2.792 0.021 H4 #24 S1 #1 4.025 -0.043 0.033 -0.076 0.000 3.929 0.044 H4 #24 C1 #2 3.584 -0.021 0.050 -0.071 0.000 3.793 0.025 H4 #24 N2 #6 2.600 0.654 1.111 -0.456 0.000 3.563 0.030 H4 #24 C5 #9 3.369 -0.022 0.065 -0.086 0.000 3.599 0.028 H5 #25 N2 #6 3.299 -0.020 0.078 -0.098 0.000 3.563 0.030 H5 #25 C5 #9 2.677 0.486 0.867 -0.381 0.000 3.599 0.028 H6 #26 S1 #1 3.769 -0.041 0.075 -0.117 0.000 3.929 0.044 H6 #26 C1 #2 2.988 0.188 0.419 -0.231 0.000 3.793 0.025 H6 #26 N1 #3 3.628 -0.028 0.013 -0.041 0.000 3.368 0.034 H6 #26 N2 #6 2.643 0.535 0.946 -0.411 0.000 3.563 0.030 H6 #26 C4 #8 3.370 -0.022 0.064 -0.086 0.000 3.599 0.028 H6 #26 H2 #22 2.814 -0.021 0.019 -0.040 0.000 2.792 0.021 H7 #27 C1 #2 3.652 -0.023 0.040 -0.063 0.000 3.793 0.025 H7 #27 N2 #6 2.650 0.515 0.919 -0.404 0.000 3.563 0.030 H7 #27 C4 #8 2.694 0.448 0.814 -0.366 0.000 3.599 0.028 H7 #27 H2 #22 2.410 0.019 0.129 -0.110 0.000 2.792 0.021 H7 #27 H3 #23 2.516 0.037 0.164 -0.127 0.000 2.970 0.022 H7 #27 H5 #25 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H8 #28 N2 #6 3.318 -0.022 0.073 -0.095 0.000 3.563 0.030 H8 #28 C4 #8 2.678 0.485 0.865 -0.380 0.000 3.599 0.028 H8 #28 H3 #23 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H8 #28 H5 #25 2.476 0.056 0.197 -0.141 0.000 2.970 0.022 H9 #29 C1 #2 3.909 -0.024 0.017 -0.040 0.000 3.793 0.025 H9 #29 N1 #3 2.670 0.232 0.535 -0.303 0.000 3.368 0.034 H9 #29 C3 #5 3.323 0.010 0.126 -0.116 0.000 3.793 0.025 H9 #29 C7 #12 3.784 -0.026 0.015 -0.040 0.000 3.599 0.028 H10 #30 S1 #1 4.375 -0.033 0.011 -0.044 0.000 3.929 0.044 H10 #30 N1 #3 3.382 -0.034 0.032 -0.065 0.000 3.368 0.034 H10 #30 C3 #5 2.730 0.637 1.049 -0.412 0.000 3.793 0.025 H10 #30 C7 #12 3.066 0.041 0.200 -0.159 0.000 3.599 0.028 H10 #30 C8 #13 3.021 0.062 0.237 -0.175 0.000 3.599 0.028 H10 #30 H1 #21 2.724 -0.012 0.064 -0.076 0.000 2.970 0.022 H11 #31 S1 #1 3.873 -0.044 0.053 -0.098 0.000 3.929 0.044 H11 #31 C1 #2 3.951 -0.023 0.015 -0.038 0.000 3.793 0.025 H11 #31 N1 #3 3.444 -0.033 0.025 -0.058 0.000 3.368 0.034 H11 #31 C2 #4 2.768 0.539 0.916 -0.377 0.000 3.793 0.025 H11 #31 C3 #5 2.943 0.239 0.494 -0.255 0.000 3.793 0.025 H11 #31 C6 #10 2.966 0.095 0.293 -0.197 0.000 3.599 0.028 H11 #31 C9 #14 2.663 0.571 0.980 -0.409 0.000 3.633 0.027 H11 #31 N4 #15 3.639 -0.029 0.023 -0.052 0.000 3.563 0.030 H11 #31 N5 #16 2.849 0.127 0.359 -0.232 0.000 3.489 0.031 H11 #31 S3 #17 4.133 -0.037 0.010 -0.047 0.000 3.643 0.054 H12 #32 C6 #10 3.779 -0.026 0.015 -0.041 0.000 3.599 0.028 H12 #32 C9 #14 2.781 0.325 0.635 -0.311 0.000 3.633 0.027 H12 #32 N4 #15 3.156 0.003 0.134 -0.131 0.000 3.563 0.030 H12 #32 N5 #16 3.615 -0.030 0.020 -0.049 0.000 3.489 0.031 H13 #33 C6 #10 3.852 -0.024 0.012 -0.036 0.000 3.599 0.028 H13 #33 S2 #11 3.051 0.425 0.884 -0.458 0.000 3.929 0.044 H13 #33 N4 #15 2.560 0.787 1.291 -0.504 0.000 3.563 0.030 H13 #33 N5 #16 3.253 -0.023 0.075 -0.098 0.000 3.489 0.031 H13 #33 H11 #31 3.087 -0.020 0.013 -0.033 0.000 2.970 0.022 H13 #33 H12 #32 2.445 0.074 0.227 -0.153 0.000 2.970 0.022 H14 #34 C2 #4 3.384 -0.002 0.101 -0.103 0.000 3.793 0.025 H14 #34 C3 #5 3.302 0.015 0.136 -0.121 0.000 3.793 0.025 H14 #34 C6 #10 2.862 0.185 0.434 -0.249 0.000 3.599 0.028 H14 #34 S2 #11 2.962 0.647 1.201 -0.554 0.000 3.929 0.044 H14 #34 N4 #15 3.269 -0.017 0.087 -0.104 0.000 3.563 0.030 H14 #34 N5 #16 2.514 0.798 1.317 -0.519 0.000 3.489 0.031 H14 #34 S3 #17 4.093 -0.039 0.012 -0.050 0.000 3.643 0.054 H14 #34 H1 #21 2.781 -0.017 0.049 -0.066 0.000 2.970 0.022 H14 #34 H10 #30 2.279 0.246 0.486 -0.240 0.000 2.970 0.022 H14 #34 H11 #31 2.626 0.003 0.099 -0.096 0.000 2.970 0.022 H14 #34 H12 #32 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H15 #35 C7 #12 3.503 -0.029 0.014 -0.043 8.598 3.276 0.033 H15 #35 C8 #13 2.600 0.225 0.521 -0.296 2.293 3.276 0.033 H15 #35 H13 #33 2.253 0.108 0.278 -0.170 0.000 2.792 0.021 H16 #36 C8 #13 3.355 -0.032 0.024 -0.057 1.784 3.276 0.033 H16 #36 N5 #16 2.644 -0.017 0.012 -0.029 -23.592 2.561 0.018 H16 #36 S3 #17 2.689 0.284 0.780 -0.496 78.843 3.305 0.065 H16 #36 O2 #20 2.094 0.041 0.157 -0.116 -40.266 2.494 0.019 H17 #37 O1 #19 2.402 -0.018 0.030 -0.048 -27.726 2.494 0.019 H18 #38 O2 #20 2.447 -0.019 0.024 -0.042 -27.229 2.494 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N-DIMETHYL-O-NITROBENZENESULFENAMIDE 981051416 New Structure Name/Conformational Index: JAVGAO RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S O1 #2 O2N O2 #3 O2N N1 #4 NR N2 #5 NO2 C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC C7C #20 CR H5C #21 HC H6C #22 HC H7C #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 O1 #2 32 O2 #3 32 N1 #4 8 N2 #5 45 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 C7C #20 1 H5C #21 5 H6C #22 5 H7C #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 C7C #20 0.000 H5C #21 0.000 H6C #22 0.000 H7C #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.085 O1 #2 -0.520 O2 #3 -0.520 N1 #4 -0.557 N2 #5 0.907 C1 #6 0.102 C2 #7 0.133 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 0.270 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 C7C #20 0.270 H5C #21 0.000 H6C #22 0.000 H7C #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 52.27515 Bond Stretching 2.06235 Angle Bending 3.10374 Out-of-Plane Bending 0.06277 Stretch-Bend 0.41262 Bond Torsion Rotatable Bonds 8.87497 Ring Bonds 0.03053 Total Torsion 8.90550 Nonbonded vdW Repulsion 45.89481 vdW Attraction -24.24314 Net vdW 21.65167 Electrostatic 16.07648 RMS gradient = 2.79E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #4 15 8 0 1.674 1.652 0.022 0.134 4.060 S1 #1 C1 #6 15 37 0 1.789 1.765 0.024 0.141 3.565 O1 #2 N2 #5 32 45 0 1.239 1.233 0.006 0.021 9.420 O2 #3 N2 #5 32 45 0 1.238 1.233 0.005 0.018 9.420 N1 #4 C7 #12 8 1 0 1.470 1.451 0.019 0.122 5.084 N1 #4 C7C #20 8 1 0 1.468 1.451 0.017 0.097 5.084 N2 #5 C2 #7 45 37 0 1.444 1.431 0.013 0.055 4.705 C1 #6 C2 #7 37 37 0 1.399 1.374 0.025 0.238 5.573 C1 #6 C6 #11 37 37 0 1.403 1.374 0.029 0.312 5.573 C2 #7 C3 #8 37 37 0 1.402 1.374 0.028 0.303 5.573 C3 #8 C4 #9 37 37 0 1.393 1.374 0.019 0.135 5.573 C3 #8 H1 #13 37 5 0 1.088 1.084 0.004 0.005 5.306 C4 #9 C5 #10 37 37 0 1.395 1.374 0.021 0.174 5.573 C4 #9 H2 #14 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #10 C6 #11 37 37 0 1.401 1.374 0.027 0.268 5.573 C5 #10 H3 #15 37 5 0 1.088 1.084 0.004 0.007 5.306 C6 #11 H4 #16 37 5 0 1.089 1.084 0.005 0.009 5.306 C7 #12 H5 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #12 H6 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #12 H7 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C7C #20 H5C #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C7C #20 H6C #22 1 5 0 1.096 1.093 0.003 0.004 4.766 C7C #20 H7C #23 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 2.0624 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 C1 8 15 37 0 100.544 98.976 1.568 0.077 1.446 S1 N1 #4 C7 15 8 1 0 118.117 118.283 -0.166 0.001 1.085 S1 N1 #4 C7C 15 8 1 0 117.630 118.283 -0.653 0.010 1.085 C7 N1 #4 C7C 1 8 1 0 108.919 107.018 1.901 0.085 1.090 O1 N2 #5 O2 32 45 32 0 125.933 128.036 -2.103 0.144 1.467 O1 N2 #5 C2 32 45 37 0 117.124 117.857 -0.733 0.015 1.298 O2 N2 #5 C2 32 45 37 0 116.884 117.857 -0.973 0.027 1.298 S1 C1 #6 C2 15 37 37 0 123.632 121.037 2.595 0.109 0.755 S1 C1 #6 C6 15 37 37 0 118.982 121.037 -2.055 0.071 0.755 C2 C1 #6 C6 37 37 37 0 117.363 119.977 -2.614 0.102 0.669 N2 C2 #7 C1 45 37 37 0 120.344 112.337 8.007 1.478 1.114 N2 C2 #7 C3 45 37 37 0 117.210 112.337 4.873 0.560 1.114 C1 C2 #7 C3 37 37 37 0 122.444 119.977 2.467 0.088 0.669 C2 C3 #8 C4 37 37 37 0 119.017 119.977 -0.960 0.014 0.669 C2 C3 #8 H1 37 37 5 0 120.934 120.571 0.363 0.002 0.563 C4 C3 #8 H1 37 37 5 0 120.049 120.571 -0.522 0.003 0.563 C3 C4 #9 C5 37 37 37 0 119.797 119.977 -0.180 0.000 0.669 C3 C4 #9 H2 37 37 5 0 120.196 120.571 -0.375 0.002 0.563 C5 C4 #9 H2 37 37 5 0 120.007 120.571 -0.564 0.004 0.563 C4 C5 #10 C6 37 37 37 0 120.428 119.977 0.451 0.003 0.669 C4 C5 #10 H3 37 37 5 0 119.912 120.571 -0.659 0.005 0.563 C6 C5 #10 H3 37 37 5 0 119.660 120.571 -0.911 0.010 0.563 C1 C6 #11 C5 37 37 37 0 120.951 119.977 0.974 0.014 0.669 C1 C6 #11 H4 37 37 5 0 120.109 120.571 -0.462 0.003 0.563 C5 C6 #11 H4 37 37 5 0 118.941 120.571 -1.630 0.033 0.563 N1 C7 #12 H5 8 1 5 0 111.555 110.297 1.258 0.022 0.653 N1 C7 #12 H6 8 1 5 0 111.075 110.297 0.778 0.009 0.653 N1 C7 #12 H7 8 1 5 0 111.043 110.297 0.746 0.008 0.653 H5 C7 #12 H6 5 1 5 0 108.214 108.836 -0.622 0.004 0.516 H5 C7 #12 H7 5 1 5 0 108.558 108.836 -0.278 0.001 0.516 H6 C7 #12 H7 5 1 5 0 106.194 108.836 -2.642 0.080 0.516 N1 C7C #20 H5C 8 1 5 0 111.648 110.297 1.351 0.026 0.653 N1 C7C #20 H6C 8 1 5 0 110.794 110.297 0.497 0.004 0.653 N1 C7C #20 H7C 8 1 5 0 111.102 110.297 0.805 0.009 0.653 H5C C7C #20 H6C 5 1 5 0 108.209 108.836 -0.627 0.004 0.516 H5C C7C #20 H7C 5 1 5 0 108.583 108.836 -0.253 0.001 0.516 H6C C7C #20 H7C 5 1 5 0 106.306 108.836 -2.530 0.074 0.516 TOTAL ANGLE STRAIN ENERGY = 3.1037 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 C1 8 15 37 0 100.544 1.568 0.022 0.026 0.300 C1 S1 #1 N1 37 15 8 0 100.544 1.568 0.024 0.028 0.300 S1 N1 #4 C7 15 8 1 0 118.117 -0.166 0.022 -0.005 0.500 C7 N1 #4 S1 1 8 15 0 118.117 -0.166 0.019 -0.002 0.300 S1 N1 #4 C7C 15 8 1 0 117.630 -0.653 0.022 -0.018 0.500 C7C N1 #4 S1 1 8 15 0 117.630 -0.653 0.017 -0.008 0.300 C7 N1 #4 C7C 1 8 1 0 108.919 1.901 0.019 0.028 0.312 C7C N1 #4 C7 1 8 1 0 108.919 1.901 0.017 0.025 0.312 O1 N2 #5 O2 32 45 32 0 125.933 -2.103 0.006 -0.009 0.300 O2 N2 #5 O1 32 45 32 0 125.933 -2.103 0.005 -0.008 0.300 O1 N2 #5 C2 32 45 37 0 117.124 -0.733 0.006 -0.003 0.300 C2 N2 #5 O1 37 45 32 0 117.124 -0.733 0.013 -0.007 0.300 O2 N2 #5 C2 32 45 37 0 116.884 -0.973 0.005 -0.004 0.300 C2 N2 #5 O2 37 45 32 0 116.884 -0.973 0.013 -0.009 0.300 S1 C1 #6 C2 15 37 37 0 123.632 2.595 0.024 0.102 0.650 C2 C1 #6 S1 37 37 15 0 123.632 2.595 0.025 0.042 0.259 S1 C1 #6 C6 15 37 37 0 118.982 -2.055 0.024 -0.081 0.650 C6 C1 #6 S1 37 37 15 0 118.982 -2.055 0.029 -0.038 0.259 C2 C1 #6 C6 37 37 37 0 117.363 -2.614 0.025 0.067 -0.411 C6 C1 #6 C2 37 37 37 0 117.363 -2.614 0.029 0.077 -0.411 N2 C2 #7 C1 45 37 37 0 120.344 8.007 0.013 0.078 0.300 C1 C2 #7 N2 37 37 45 0 120.344 8.007 0.025 0.151 0.300 N2 C2 #7 C3 45 37 37 0 117.210 4.873 0.013 0.048 0.300 C3 C2 #7 N2 37 37 45 0 117.210 4.873 0.028 0.104 0.300 C1 C2 #7 C3 37 37 37 0 122.444 2.467 0.025 -0.064 -0.411 C3 C2 #7 C1 37 37 37 0 122.444 2.467 0.028 -0.072 -0.411 C2 C3 #8 C4 37 37 37 0 119.017 -0.960 0.028 0.028 -0.411 C4 C3 #8 C2 37 37 37 0 119.017 -0.960 0.019 0.019 -0.411 C2 C3 #8 H1 37 37 5 0 120.934 0.363 0.028 0.006 0.250 H1 C3 #8 C2 5 37 37 0 120.934 0.363 0.004 0.001 0.279 C4 C3 #8 H1 37 37 5 0 120.049 -0.522 0.019 -0.006 0.250 H1 C3 #8 C4 5 37 37 0 120.049 -0.522 0.004 -0.001 0.279 C3 C4 #9 C5 37 37 37 0 119.797 -0.180 0.019 0.003 -0.411 C5 C4 #9 C3 37 37 37 0 119.797 -0.180 0.021 0.004 -0.411 C3 C4 #9 H2 37 37 5 0 120.196 -0.375 0.019 -0.004 0.250 H2 C4 #9 C3 5 37 37 0 120.196 -0.375 0.004 -0.001 0.279 C5 C4 #9 H2 37 37 5 0 120.007 -0.564 0.021 -0.008 0.250 H2 C4 #9 C5 5 37 37 0 120.007 -0.564 0.004 -0.001 0.279 C4 C5 #10 C6 37 37 37 0 120.428 0.451 0.021 -0.010 -0.411 C6 C5 #10 C4 37 37 37 0 120.428 0.451 0.027 -0.012 -0.411 C4 C5 #10 H3 37 37 5 0 119.912 -0.659 0.021 -0.009 0.250 H3 C5 #10 C4 5 37 37 0 119.912 -0.659 0.004 -0.002 0.279 C6 C5 #10 H3 37 37 5 0 119.660 -0.911 0.027 -0.015 0.250 H3 C5 #10 C6 5 37 37 0 119.660 -0.911 0.004 -0.003 0.279 C1 C6 #11 C5 37 37 37 0 120.951 0.974 0.029 -0.029 -0.411 C5 C6 #11 C1 37 37 37 0 120.951 0.974 0.027 -0.027 -0.411 C1 C6 #11 H4 37 37 5 0 120.109 -0.462 0.029 -0.008 0.250 H4 C6 #11 C1 5 37 37 0 120.109 -0.462 0.005 -0.002 0.279 C5 C6 #11 H4 37 37 5 0 118.941 -1.630 0.027 -0.027 0.250 H4 C6 #11 C5 5 37 37 0 118.941 -1.630 0.005 -0.006 0.279 N1 C7 #12 H5 8 1 5 0 111.555 1.258 0.019 0.021 0.358 H5 C7 #12 N1 5 1 8 0 111.555 1.258 0.003 0.000 0.027 N1 C7 #12 H6 8 1 5 0 111.075 0.778 0.019 0.013 0.358 H6 C7 #12 N1 5 1 8 0 111.075 0.778 0.003 0.000 0.027 N1 C7 #12 H7 8 1 5 0 111.043 0.746 0.019 0.012 0.358 H7 C7 #12 N1 5 1 8 0 111.043 0.746 0.003 0.000 0.027 H5 C7 #12 H6 5 1 5 0 108.214 -0.622 0.003 -0.001 0.115 H6 C7 #12 H5 5 1 5 0 108.214 -0.622 0.003 -0.001 0.115 H5 C7 #12 H7 5 1 5 0 108.558 -0.278 0.003 0.000 0.115 H7 C7 #12 H5 5 1 5 0 108.558 -0.278 0.003 0.000 0.115 H6 C7 #12 H7 5 1 5 0 106.194 -2.642 0.003 -0.002 0.115 H7 C7 #12 H6 5 1 5 0 106.194 -2.642 0.003 -0.002 0.115 N1 C7C #20 H5C 8 1 5 0 111.648 1.351 0.017 0.020 0.358 H5C C7C #20 N1 5 1 8 0 111.648 1.351 0.003 0.000 0.027 N1 C7C #20 H6C 8 1 5 0 110.794 0.497 0.017 0.007 0.358 H6C C7C #20 N1 5 1 8 0 110.794 0.497 0.003 0.000 0.027 N1 C7C #20 H7C 8 1 5 0 111.102 0.805 0.017 0.012 0.358 H7C C7C #20 N1 5 1 8 0 111.102 0.805 0.003 0.000 0.027 H5C C7C #20 H6C 5 1 5 0 108.209 -0.627 0.003 -0.001 0.115 H6C C7C #20 H5C 5 1 5 0 108.209 -0.627 0.003 -0.001 0.115 H5C C7C #20 H7C 5 1 5 0 108.583 -0.253 0.003 0.000 0.115 H7C C7C #20 H5C 5 1 5 0 108.583 -0.253 0.003 0.000 0.115 H6C C7C #20 H7C 5 1 5 0 106.306 -2.530 0.003 -0.002 0.115 H7C C7C #20 H6C 5 1 5 0 106.306 -2.530 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4126 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 C7 C7C #20 15 8 1 1 39.593 0.000 0.000 S1 N1 C7C C7 #12 15 8 1 1 -39.381 0.000 0.000 C7 N1 C7C S1 #1 1 8 1 15 36.457 0.000 0.000 O1 N2 O2 C2 #7 32 45 32 37 2.588 0.022 0.150 O1 N2 C2 O2 #3 32 45 37 32 -2.354 0.018 0.150 O2 N2 C2 O1 #2 32 45 37 32 2.349 0.018 0.150 S1 C1 C2 C6 #11 15 37 37 37 -1.599 0.001 0.025 S1 C1 C6 C2 #7 15 37 37 37 1.522 0.001 0.025 C2 C1 C6 S1 #1 37 37 37 15 -1.499 0.001 0.025 N2 C2 C1 C3 #8 45 37 37 37 -0.448 0.000 0.035 N2 C2 C3 C1 #6 45 37 37 37 0.435 0.000 0.035 C1 C2 C3 N2 #5 37 37 37 45 -0.459 0.000 0.035 C2 C3 C4 H1 #13 37 37 37 5 0.000 0.000 0.015 C2 C3 H1 C4 #9 37 37 5 37 0.000 0.000 0.015 C4 C3 H1 C2 #7 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H2 #14 37 37 37 5 0.000 0.000 0.015 C3 C4 H2 C5 #10 37 37 5 37 0.000 0.000 0.015 C5 C4 H2 C3 #8 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H3 #15 37 37 37 5 0.125 0.000 0.015 C4 C5 H3 C6 #11 37 37 5 37 -0.124 0.000 0.015 C6 C5 H3 C4 #9 37 37 5 37 0.124 0.000 0.015 C1 C6 C5 H4 #16 37 37 37 5 0.000 0.000 0.015 C1 C6 H4 C5 #10 37 37 5 37 0.000 0.000 0.015 C5 C6 H4 C1 #6 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0628 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #4 C7 #12 H5 15 8 1 5 0 -69.323 -0.233 0.000 -0.300 0.500 S1 N1 #4 C7 #12 H6 15 8 1 5 0 51.500 -0.159 0.000 -0.300 0.500 S1 N1 #4 C7 #12 H7 15 8 1 5 0 169.436 0.027 0.000 -0.300 0.500 S1 N1 #4 C7C #20 H5C 15 8 1 5 0 70.401 -0.230 0.000 -0.300 0.500 S1 N1 #4 C7C #20 H6C 15 8 1 5 0 -50.286 -0.146 0.000 -0.300 0.500 S1 N1 #4 C7C #20 H7C 15 8 1 5 0 -168.221 0.034 0.000 -0.300 0.500 S1 C1 #6 C2 #7 N2 15 37 37 45 0 -2.302 0.011 0.000 7.000 0.000 S1 C1 #6 C2 #7 C3 15 37 37 37 0 178.229 0.007 0.000 7.000 0.000 S1 C1 #6 C6 #11 C5 15 37 37 37 0 -178.502 0.005 0.000 7.000 0.000 S1 C1 #6 C6 #11 H4 15 37 37 5 0 1.548 0.005 0.000 7.000 0.000 O1 N2 #5 C2 #7 C1 32 45 37 37 0 -81.014 1.756 0.000 1.800 0.000 O1 N2 #5 C2 #7 C3 32 45 37 37 0 98.482 1.761 0.000 1.800 0.000 O2 N2 #5 C2 #7 C1 32 45 37 37 0 101.625 1.727 0.000 1.800 0.000 O2 N2 #5 C2 #7 C3 32 45 37 37 0 -78.879 1.733 0.000 1.800 0.000 N1 S1 #1 C1 #6 C2 8 15 37 37 0 119.346 0.988 0.000 1.300 0.000 N1 S1 #1 C1 #6 C6 8 15 37 37 0 -62.482 1.022 0.000 1.300 0.000 N2 C2 #7 C1 #6 C6 45 37 37 37 0 179.499 0.001 0.000 7.000 0.000 N2 C2 #7 C3 #8 C4 45 37 37 37 0 -179.381 0.001 0.000 7.000 0.000 N2 C2 #7 C3 #8 H1 45 37 37 5 0 0.581 0.001 0.000 7.000 0.000 C1 S1 #1 N1 #4 C7 37 15 8 1 0 -84.758 0.155 0.000 0.000 0.424 C1 S1 #1 N1 #4 C7C 37 15 8 1 0 141.244 0.306 0.000 0.000 0.424 C1 C2 #7 C3 #8 C4 37 37 37 37 0 0.103 0.000 0.000 7.000 0.000 C1 C2 #7 C3 #8 H1 37 37 37 5 0 -179.934 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 C4 37 37 37 37 0 0.270 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 H3 37 37 37 5 0 -179.873 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 C5 37 37 37 37 0 -0.216 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 H4 37 37 37 5 0 179.834 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 -0.052 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 H2 37 37 37 5 0 179.955 0.000 0.000 7.000 0.000 C3 C2 #7 C1 #6 C6 37 37 37 37 0 0.030 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 C6 37 37 37 37 0 -0.131 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 H3 37 37 37 5 0 -179.987 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H4 37 37 37 5 0 -179.779 0.000 0.000 7.000 0.000 C5 C4 #9 C3 #8 H1 37 37 37 5 0 179.985 0.000 0.000 7.000 0.000 C6 C5 #10 C4 #9 H2 37 37 37 5 0 179.862 0.000 0.000 7.000 0.000 C7 N1 #4 C7C #20 H5C 1 8 1 5 0 -67.477 -0.035 0.393 -0.385 0.562 C7 N1 #4 C7C #20 H6C 1 8 1 5 0 171.836 0.020 0.393 -0.385 0.562 C7 N1 #4 C7C #20 H7C 1 8 1 5 0 53.901 0.075 0.393 -0.385 0.562 H1 C3 #8 C4 #9 H2 5 37 37 5 0 -0.008 0.000 0.000 7.000 0.000 H2 C4 #9 C5 #10 H3 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 H3 C5 #10 C6 #11 H4 5 37 37 5 0 0.078 0.000 0.000 7.000 0.000 H5 C7 #12 N1 #4 C7C 5 1 8 1 0 68.321 -0.037 0.393 -0.385 0.562 H6 C7 #12 N1 #4 C7C 5 1 8 1 0 -170.856 0.024 0.393 -0.385 0.562 H7 C7 #12 N1 #4 C7C 5 1 8 1 0 -52.919 0.089 0.393 -0.385 0.562 TOTAL TORSION STRAIN ENERGY = 8.9055 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 46.603 21.652 45.895 -24.243 16.076 8.875 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 3.469 0.179 0.864 -0.685 4.147 4.075 0.120 O2 #3 S1 #1 3.739 -0.068 0.353 -0.421 3.851 4.075 0.120 N1 #4 O1 #2 4.134 -0.060 0.028 -0.088 22.989 3.850 0.070 N2 #5 S1 #1 3.129 2.391 4.240 -1.849 -6.004 4.215 0.134 N2 #5 N1 #4 4.196 -0.068 0.043 -0.111 -39.513 4.028 0.072 C1 #6 O1 #2 3.103 0.526 1.147 -0.620 -4.169 3.955 0.064 C1 #6 O2 #3 3.250 0.232 0.692 -0.461 -3.983 3.955 0.064 C2 #7 N1 #4 3.766 -0.037 0.210 -0.247 -4.835 4.115 0.069 C3 #8 S1 #1 4.125 -0.126 0.217 -0.343 0.756 4.286 0.134 C3 #8 O1 #2 3.193 0.325 0.841 -0.516 5.990 3.955 0.064 C3 #8 O2 #3 3.040 0.717 1.426 -0.709 6.287 3.955 0.064 C4 #9 S1 #1 4.617 -0.113 0.051 -0.164 0.902 4.286 0.134 C4 #9 O1 #2 4.428 -0.047 0.015 -0.061 5.784 3.955 0.064 C4 #9 O2 #3 4.320 -0.052 0.020 -0.072 5.927 3.955 0.064 C4 #9 N2 #5 3.709 -0.020 0.253 -0.273 -9.014 4.115 0.069 C4 #9 C1 #6 2.829 3.519 5.235 -1.716 -1.317 4.193 0.068 C5 #10 S1 #1 4.073 -0.118 0.255 -0.373 0.766 4.286 0.134 C5 #10 N1 #4 4.462 -0.057 0.024 -0.081 6.149 4.115 0.069 C5 #10 N2 #5 4.210 -0.068 0.052 -0.119 -10.606 4.115 0.069 C5 #10 C2 #7 2.766 4.369 6.345 -1.976 -1.764 4.193 0.068 C6 #11 O1 #2 4.362 -0.050 0.018 -0.068 5.870 3.955 0.064 C6 #11 O2 #3 4.465 -0.045 0.013 -0.058 5.737 3.955 0.064 C6 #11 N1 #4 3.170 0.746 1.497 -0.752 6.462 4.115 0.069 C6 #11 N2 #5 3.728 -0.026 0.238 -0.264 -8.968 4.115 0.069 C6 #11 C3 #8 2.797 3.935 5.779 -1.844 1.969 4.193 0.068 C7 #12 O1 #2 3.772 -0.069 0.075 -0.144 -12.199 3.795 0.069 C7 #12 N2 #5 4.261 -0.061 0.029 -0.090 18.865 3.984 0.070 C7 #12 C1 #6 3.408 0.161 0.587 -0.425 1.974 4.075 0.067 C7 #12 C2 #7 4.110 -0.066 0.060 -0.126 2.866 4.075 0.067 C7 #12 C6 #11 4.073 -0.067 0.067 -0.133 -3.262 4.075 0.067 H1 #13 O1 #2 3.311 -0.034 0.043 -0.077 -7.706 3.368 0.034 H1 #13 O2 #3 3.046 -0.012 0.121 -0.133 -8.367 3.368 0.034 H1 #13 N2 #5 2.645 0.700 1.158 -0.458 12.573 3.667 0.028 H1 #13 C1 #6 3.438 -0.009 0.084 -0.093 1.087 3.793 0.025 H1 #13 C5 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H1 #13 C6 #11 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H2 #14 C1 #6 3.916 -0.024 0.016 -0.040 1.275 3.793 0.025 H2 #14 C2 #7 3.400 -0.004 0.096 -0.100 1.440 3.793 0.025 H2 #14 C6 #11 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H2 #14 H1 #13 2.484 0.052 0.190 -0.138 2.211 2.970 0.022 H3 #15 C1 #6 3.420 -0.007 0.089 -0.097 1.093 3.793 0.025 H3 #15 C2 #7 3.854 -0.024 0.020 -0.044 1.697 3.793 0.025 H3 #15 C3 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H3 #15 H2 #14 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H4 #16 S1 #1 2.884 0.911 1.569 -0.658 -1.076 3.929 0.044 H4 #16 N1 #4 2.988 0.118 0.327 -0.210 -9.132 3.667 0.028 H4 #16 C2 #7 3.390 -0.003 0.100 -0.102 1.445 3.793 0.025 H4 #16 C3 #8 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H4 #16 C4 #9 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H4 #16 H3 #15 2.466 0.062 0.206 -0.145 2.227 2.970 0.022 H5 #17 S1 #1 3.039 0.451 0.922 -0.470 0.000 3.929 0.044 H6 #18 S1 #1 2.895 0.869 1.511 -0.642 0.000 3.929 0.044 H6 #18 O1 #2 2.967 0.008 0.166 -0.157 0.000 3.368 0.034 H6 #18 N2 #5 3.572 -0.027 0.039 -0.066 0.000 3.667 0.028 H6 #18 C1 #6 3.075 0.115 0.307 -0.192 0.000 3.793 0.025 H6 #18 C2 #7 3.453 -0.011 0.080 -0.091 0.000 3.793 0.025 H6 #18 C6 #11 3.832 -0.024 0.022 -0.046 0.000 3.793 0.025 H7 #19 S1 #1 3.637 -0.030 0.117 -0.147 0.000 3.929 0.044 C7C #20 C1 #6 3.942 -0.064 0.101 -0.165 1.710 4.075 0.067 C7C #20 C6 #11 4.207 -0.064 0.044 -0.108 -3.159 4.075 0.067 C7C #20 H4 #16 3.682 -0.027 0.021 -0.048 3.604 3.599 0.028 C7C #20 H5 #17 2.727 0.382 0.721 -0.339 0.000 3.599 0.028 C7C #20 H6 #18 3.354 -0.021 0.068 -0.089 0.000 3.599 0.028 C7C #20 H7 #19 2.595 0.713 1.178 -0.466 0.000 3.599 0.028 H5C #21 S1 #1 3.039 0.452 0.922 -0.470 0.000 3.929 0.044 H5C #21 C7 #12 2.720 0.394 0.738 -0.344 0.000 3.599 0.028 H5C #21 H5 #17 2.601 0.009 0.111 -0.102 0.000 2.970 0.022 H5C #21 H7 #19 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022 H6C #22 S1 #1 2.871 0.965 1.642 -0.678 0.000 3.929 0.044 H6C #22 C1 #6 4.041 -0.022 0.011 -0.032 0.000 3.793 0.025 H6C #22 C7 #12 3.354 -0.021 0.068 -0.089 0.000 3.599 0.028 H7C #23 S1 #1 3.630 -0.029 0.120 -0.149 0.000 3.929 0.044 H7C #23 C7 #12 2.602 0.688 1.145 -0.457 0.000 3.599 0.028 H7C #23 H5 #17 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022 H7C #23 H7 #19 2.323 0.185 0.398 -0.212 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 7-METHYL-8-OXO-7,8-DIHYDROGUANOSINE MONOHYDRATE 981051417 New Structure Name/Conformational Index: JAWJIA RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 7 PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 21 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 CGD N2 #3 N=C C2 #4 C=C C3 #5 C=C C4 #6 C=ON N3 #7 NC=O C5 #8 CONN N4 #9 NC=O N5 #10 NC=N O1 #11 O=CN C6 #12 CR O2 #13 O=CN C7 #14 CR C8 #15 CR C9 #16 CR C10 #17 CR C11 #18 CR O3 #19 OR O4 #20 OR O5 #21 OR O6 #22 OR H1 #23 HNCO H2 #24 HNCN H3 #25 HNCN H4 #26 HC H5 #27 HC H6 #28 HC H7 #29 HC H8 #30 HC H9 #31 HC H10 #32 HC H11 #33 HC H12 #34 HC H13 #35 HOR H14 #36 HOR H15 #37 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 3 N2 #3 9 C2 #4 2 C3 #5 2 C4 #6 3 N3 #7 10 C5 #8 3 N4 #9 10 N5 #10 40 O1 #11 7 C6 #12 1 O2 #13 7 C7 #14 1 C8 #15 1 C9 #16 1 C10 #17 1 C11 #18 1 O3 #19 6 O4 #20 6 O5 #21 6 O6 #22 6 H1 #23 28 H2 #24 28 H3 #25 28 H4 #26 5 H5 #27 5 H6 #28 5 H7 #29 5 H8 #30 5 H9 #31 5 H10 #32 5 H11 #33 5 H12 #34 5 H13 #35 21 H14 #36 21 H15 #37 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 N4 #9 0.000 N5 #10 0.000 O1 #11 0.000 C6 #12 0.000 O2 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 O3 #19 0.000 O4 #20 0.000 O5 #21 0.000 O6 #22 0.000 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 H9 #31 0.000 H10 #32 0.000 H11 #33 0.000 H12 #34 0.000 H13 #35 0.000 H14 #36 0.000 H15 #37 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.490 C1 #2 0.560 N2 #3 -0.621 C2 #4 0.280 C3 #5 0.123 C4 #6 0.616 N3 #7 -0.469 C5 #8 0.690 N4 #9 -0.469 N5 #10 -0.850 O1 #11 -0.570 C6 #12 0.300 O2 #13 -0.570 C7 #14 0.580 C8 #15 0.280 C9 #16 0.280 C10 #17 0.280 C11 #18 0.280 O3 #19 -0.680 O4 #20 -0.680 O5 #21 -0.560 O6 #22 -0.680 H1 #23 0.370 H2 #24 0.400 H3 #25 0.400 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 H9 #31 0.000 H10 #32 0.000 H11 #33 0.000 H12 #34 0.000 H13 #35 0.400 H14 #36 0.400 H15 #37 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -79.23235 Bond Stretching 3.47147 Angle Bending 36.61507 Out-of-Plane Bending -0.86580 Stretch-Bend -3.10800 Bond Torsion Rotatable Bonds 5.27207 Ring Bonds 11.92598 Total Torsion 17.19806 Nonbonded vdW Repulsion 64.63844 vdW Attraction -41.64190 Net vdW 22.99654 Electrostatic -155.53968 RMS gradient = 4.40E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 3 0 1.370 1.369 0.001 0.001 5.829 N1 #1 C4 #6 10 3 0 1.377 1.369 0.008 0.024 5.829 N1 #1 H1 #23 10 28 0 1.007 1.015 -0.008 0.029 6.663 C1 #2 N2 #3 3 9 0 1.300 1.290 0.010 0.075 10.077 C1 #2 N5 #10 3 40 0 1.355 1.370 -0.015 0.100 6.110 N2 #3 C2 #4 9 2 1 1.362 1.360 0.002 0.001 6.385 C2 #4 C3 #5 2 2 0 1.336 1.333 0.003 0.008 9.505 C2 #4 N4 #9 2 10 0 1.374 1.362 0.012 0.062 6.329 C3 #5 C4 #6 2 3 1 1.462 1.468 -0.006 0.013 4.565 C3 #5 N3 #7 2 10 0 1.369 1.362 0.007 0.023 6.329 C4 #6 O1 #11 3 7 0 1.224 1.222 0.002 0.005 12.950 N3 #7 C5 #8 10 3 0 1.414 1.369 0.045 0.783 5.829 N3 #7 C6 #12 10 1 0 1.435 1.436 -0.001 0.000 4.664 C5 #8 N4 #9 3 10 0 1.417 1.369 0.048 0.887 5.829 C5 #8 O2 #13 3 7 0 1.219 1.222 -0.003 0.009 12.950 N4 #9 C7 #14 10 1 0 1.436 1.436 0.000 0.000 4.664 N5 #10 H2 #24 40 28 0 1.019 1.018 0.001 0.001 6.576 N5 #10 H3 #25 40 28 0 1.012 1.018 -0.006 0.018 6.576 C6 #12 H4 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #12 H5 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #12 H6 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #14 C8 #15 1 1 0 1.534 1.508 0.026 0.195 4.258 C7 #14 O5 #21 1 6 0 1.441 1.418 0.023 0.177 5.047 C7 #14 H7 #29 1 5 0 1.097 1.093 0.004 0.006 4.766 C8 #15 C9 #16 1 1 0 1.520 1.508 0.012 0.044 4.258 C8 #15 O3 #19 1 6 0 1.427 1.418 0.009 0.031 5.047 C8 #15 H8 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #16 C10 #17 1 1 0 1.531 1.508 0.023 0.158 4.258 C9 #16 O4 #20 1 6 0 1.443 1.418 0.025 0.219 5.047 C9 #16 H9 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #17 C11 #18 1 1 0 1.531 1.508 0.023 0.161 4.258 C10 #17 O5 #21 1 6 0 1.446 1.418 0.028 0.275 5.047 C10 #17 H10 #32 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #18 O6 #22 1 6 0 1.424 1.418 0.006 0.011 5.047 C11 #18 H11 #33 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #18 H12 #34 1 5 0 1.094 1.093 0.001 0.000 4.766 O3 #19 H13 #35 6 21 0 0.980 0.972 0.008 0.035 7.794 O4 #20 H14 #36 6 21 0 0.974 0.972 0.002 0.003 7.794 O6 #22 H15 #37 6 21 0 0.986 0.972 0.014 0.112 7.794 TOTAL BOND STRAIN ENERGY = 3.4715 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 3 10 3 0 123.559 120.274 3.285 0.164 0.709 C1 N1 #1 H1 3 10 28 0 120.259 120.277 -0.018 0.000 0.575 C4 N1 #1 H1 3 10 28 0 116.049 120.277 -4.228 0.232 0.575 N1 C1 #2 N2 10 3 9 0 123.320 120.697 2.623 0.164 1.105 N1 C1 #2 N5 10 3 40 0 116.853 119.697 -2.844 0.198 1.093 N2 C1 #2 N5 9 3 40 0 119.826 128.078 -8.252 1.333 0.844 C1 N2 #3 C2 3 9 2 1 115.331 109.856 5.475 0.785 1.242 N2 C2 #4 C3 9 2 2 1 126.357 123.536 2.821 0.164 0.960 N2 C2 #4 N4 9 2 10 1 125.476 119.802 5.674 0.744 1.098 C3 C2 #4 N4 2 2 10 0 108.155 120.828 -12.673 3.844 1.003 C2 C3 #5 C4 2 2 3 1 118.463 111.297 7.166 0.583 0.545 C2 C3 #5 N3 2 2 10 0 110.451 120.828 -10.377 2.539 1.003 C4 C3 #5 N3 3 2 10 1 131.076 115.698 15.378 4.808 1.039 N1 C4 #6 C3 10 3 2 1 112.942 111.721 1.221 0.034 1.042 N1 C4 #6 O1 10 3 7 0 123.017 127.152 -4.135 0.350 0.907 C3 C4 #6 O1 2 3 7 1 124.041 122.623 1.418 0.041 0.936 C3 N3 #7 C5 2 10 3 0 107.775 120.703 -12.928 3.995 1.000 C3 N3 #7 C6 2 10 1 0 126.443 118.916 7.527 1.182 1.004 C5 N3 #7 C6 3 10 1 0 125.748 119.600 6.148 0.651 0.821 N3 C5 #8 N4 10 3 10 0 104.780 114.923 -10.143 3.893 1.612 N3 C5 #8 O2 10 3 7 0 127.347 127.152 0.195 0.001 0.907 N4 C5 #8 O2 10 3 7 0 127.874 127.152 0.722 0.010 0.907 C2 N4 #9 C5 2 10 3 0 108.822 120.703 -11.881 3.351 1.000 C2 N4 #9 C7 2 10 1 0 127.969 118.916 9.053 1.690 1.004 C5 N4 #9 C7 3 10 1 0 123.018 119.600 3.418 0.205 0.821 C1 N5 #10 H2 3 40 28 0 112.761 114.808 -2.047 0.065 0.700 C1 N5 #10 H3 3 40 28 0 116.924 114.808 2.116 0.068 0.700 H2 N5 #10 H3 28 40 28 0 111.973 109.160 2.813 0.095 0.560 N3 C6 #12 H4 10 1 5 0 109.269 107.646 1.623 0.042 0.740 N3 C6 #12 H5 10 1 5 0 110.298 107.646 2.652 0.112 0.740 N3 C6 #12 H6 10 1 5 0 109.328 107.646 1.682 0.045 0.740 H4 C6 #12 H5 5 1 5 0 108.991 108.836 0.155 0.000 0.516 H4 C6 #12 H6 5 1 5 0 109.884 108.836 1.048 0.012 0.516 H5 C6 #12 H6 5 1 5 0 109.059 108.836 0.223 0.001 0.516 N4 C7 #14 C8 10 1 1 0 114.378 109.960 4.418 0.435 1.050 N4 C7 #14 O5 10 1 6 0 109.887 108.568 1.319 0.054 1.432 N4 C7 #14 H7 10 1 5 0 108.346 107.646 0.700 0.008 0.740 C8 C7 #14 O5 1 1 6 0 106.682 108.133 -1.451 0.046 0.992 C8 C7 #14 H7 1 1 5 0 109.934 110.549 -0.615 0.005 0.636 O5 C7 #14 H7 6 1 5 0 107.398 108.577 -1.179 0.024 0.781 C7 C8 #15 C9 1 1 1 0 100.852 109.608 -8.756 1.518 0.851 C7 C8 #15 O3 1 1 6 0 113.958 108.133 5.825 0.708 0.992 C7 C8 #15 H8 1 1 5 0 111.853 110.549 1.304 0.023 0.636 C9 C8 #15 O3 1 1 6 0 111.504 108.133 3.371 0.241 0.992 C9 C8 #15 H8 1 1 5 0 110.502 110.549 -0.047 0.000 0.636 O3 C8 #15 H8 6 1 5 0 108.080 108.577 -0.497 0.004 0.781 C8 C9 #16 C10 1 1 1 0 103.479 109.608 -6.129 0.731 0.851 C8 C9 #16 O4 1 1 6 0 107.504 108.133 -0.629 0.009 0.992 C8 C9 #16 H9 1 1 5 0 113.343 110.549 2.794 0.107 0.636 C10 C9 #16 O4 1 1 6 0 110.362 108.133 2.229 0.106 0.992 C10 C9 #16 H9 1 1 5 0 114.741 110.549 4.192 0.238 0.636 O4 C9 #16 H9 6 1 5 0 107.218 108.577 -1.359 0.032 0.781 C9 C10 #17 C11 1 1 1 0 113.921 109.608 4.313 0.337 0.851 C9 C10 #17 O5 1 1 6 0 107.395 108.133 -0.738 0.012 0.992 C9 C10 #17 H10 1 1 5 0 111.071 110.549 0.522 0.004 0.636 C11 C10 #17 O5 1 1 6 0 108.537 108.133 0.404 0.004 0.992 C11 C10 #17 H10 1 1 5 0 108.746 110.549 -1.803 0.046 0.636 O5 C10 #17 H10 6 1 5 0 106.904 108.577 -1.673 0.049 0.781 C10 C11 #18 O6 1 1 6 0 112.131 108.133 3.998 0.338 0.992 C10 C11 #18 H11 1 1 5 0 110.561 110.549 0.012 0.000 0.636 C10 C11 #18 H12 1 1 5 0 110.342 110.549 -0.207 0.001 0.636 O6 C11 #18 H11 6 1 5 0 107.481 108.577 -1.096 0.021 0.781 O6 C11 #18 H12 6 1 5 0 107.707 108.577 -0.870 0.013 0.781 H11 C11 #18 H12 5 1 5 0 108.481 108.836 -0.355 0.001 0.516 C8 O3 #19 H13 1 6 21 0 105.150 106.503 -1.353 0.032 0.793 C9 O4 #20 H14 1 6 21 0 107.418 106.503 0.915 0.014 0.793 C7 O5 #21 C10 1 6 1 0 108.125 106.926 1.199 0.037 1.197 C11 O6 #22 H15 1 6 21 0 105.536 106.503 -0.967 0.016 0.793 TOTAL ANGLE STRAIN ENERGY = 36.6151 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 3 10 3 0 123.559 3.285 0.001 -0.003 -0.219 C4 N1 #1 C1 3 10 3 0 123.559 3.285 0.008 -0.014 -0.219 C1 N1 #1 H1 3 10 28 0 120.259 -0.018 0.001 0.000 0.137 H1 N1 #1 C1 28 10 3 0 120.259 -0.018 -0.008 0.000 0.066 C4 N1 #1 H1 3 10 28 0 116.049 -4.228 0.008 -0.011 0.137 H1 N1 #1 C4 28 10 3 0 116.049 -4.228 -0.008 0.005 0.066 N1 C1 #2 N2 10 3 9 0 123.320 2.623 0.001 0.003 0.300 N2 C1 #2 N1 9 3 10 0 123.320 2.623 0.010 0.020 0.300 N1 C1 #2 N5 10 3 40 0 116.853 -2.844 0.001 -0.003 0.300 N5 C1 #2 N1 40 3 10 0 116.853 -2.844 -0.015 0.032 0.300 N2 C1 #2 N5 9 3 40 0 119.826 -8.252 0.010 -0.145 0.680 N5 C1 #2 N2 40 3 9 0 119.826 -8.252 -0.015 0.080 0.260 C1 N2 #3 C2 3 9 2 1 115.331 5.475 0.010 0.043 0.300 C2 N2 #3 C1 2 9 3 1 115.331 5.475 0.002 0.006 0.300 N2 C2 #4 C3 9 2 2 2 126.357 2.821 0.002 0.003 0.300 C3 C2 #4 N2 2 2 9 2 126.357 2.821 0.003 0.007 0.300 N2 C2 #4 N4 9 2 10 1 125.476 5.674 0.002 0.007 0.300 N4 C2 #4 N2 10 2 9 1 125.476 5.674 0.012 0.051 0.300 C3 C2 #4 N4 2 2 10 0 108.155 -12.673 0.003 -0.033 0.300 N4 C2 #4 C3 10 2 2 0 108.155 -12.673 0.012 -0.113 0.300 C2 C3 #5 C4 2 2 3 2 118.463 7.166 0.003 0.009 0.155 C4 C3 #5 C2 3 2 2 2 118.463 7.166 -0.006 -0.013 0.112 C2 C3 #5 N3 2 2 10 0 110.451 -10.377 0.003 -0.027 0.300 N3 C3 #5 C2 10 2 2 0 110.451 -10.377 0.007 -0.056 0.300 C4 C3 #5 N3 3 2 10 1 131.076 15.378 -0.006 -0.074 0.300 N3 C3 #5 C4 10 2 3 1 131.076 15.378 0.007 0.084 0.300 N1 C4 #6 C3 10 3 2 1 112.942 1.221 0.008 0.014 0.600 C3 C4 #6 N1 2 3 10 1 112.942 1.221 -0.006 -0.006 0.298 N1 C4 #6 O1 10 3 7 0 123.017 -4.135 0.008 -0.028 0.353 O1 C4 #6 N1 7 3 10 0 123.017 -4.135 0.002 -0.018 0.771 C3 C4 #6 O1 2 3 7 1 124.041 1.418 -0.006 -0.005 0.214 O1 C4 #6 C3 7 3 2 1 124.041 1.418 0.002 0.006 0.794 C3 N3 #7 C5 2 10 3 0 107.775 -12.928 0.007 -0.070 0.300 C5 N3 #7 C3 3 10 2 0 107.775 -12.928 0.045 -0.440 0.300 C3 N3 #7 C6 2 10 1 0 126.443 7.527 0.007 0.041 0.300 C6 N3 #7 C3 1 10 2 0 126.443 7.527 -0.001 -0.004 0.300 C5 N3 #7 C6 3 10 1 0 125.748 6.148 0.045 0.237 0.340 C6 N3 #7 C5 1 10 3 0 125.748 6.148 -0.001 0.000 -0.021 N3 C5 #8 N4 10 3 10 0 104.780 -10.143 0.045 -1.209 1.050 N4 C5 #8 N3 10 3 10 0 104.780 -10.143 0.048 -1.291 1.050 N3 C5 #8 O2 10 3 7 0 127.347 0.195 0.045 0.008 0.353 O2 C5 #8 N3 7 3 10 0 127.347 0.195 -0.003 -0.001 0.771 N4 C5 #8 O2 10 3 7 0 127.874 0.722 0.048 0.031 0.353 O2 C5 #8 N4 7 3 10 0 127.874 0.722 -0.003 -0.004 0.771 C2 N4 #9 C5 2 10 3 0 108.822 -11.881 0.012 -0.106 0.300 C5 N4 #9 C2 3 10 2 0 108.822 -11.881 0.048 -0.432 0.300 C2 N4 #9 C7 2 10 1 0 127.969 9.053 0.012 0.081 0.300 C7 N4 #9 C2 1 10 2 0 127.969 9.053 0.000 -0.003 0.300 C5 N4 #9 C7 3 10 1 0 123.018 3.418 0.048 0.141 0.340 C7 N4 #9 C5 1 10 3 0 123.018 3.418 0.000 0.000 -0.021 C1 N5 #10 H2 3 40 28 0 112.761 -2.047 -0.015 0.017 0.228 H2 N5 #10 C1 28 40 3 0 112.761 -2.047 0.001 -0.001 0.104 C1 N5 #10 H3 3 40 28 0 116.924 2.116 -0.015 -0.018 0.228 H3 N5 #10 C1 28 40 3 0 116.924 2.116 -0.006 -0.003 0.104 H2 N5 #10 H3 28 40 28 0 111.973 2.813 0.001 0.001 0.094 H3 N5 #10 H2 28 40 28 0 111.973 2.813 -0.006 -0.004 0.094 N3 C6 #12 H4 10 1 5 0 109.269 1.623 -0.001 -0.001 0.261 H4 C6 #12 N3 5 1 10 0 109.269 1.623 0.001 0.000 0.043 N3 C6 #12 H5 10 1 5 0 110.298 2.652 -0.001 -0.001 0.261 H5 C6 #12 N3 5 1 10 0 110.298 2.652 0.000 0.000 0.043 N3 C6 #12 H6 10 1 5 0 109.328 1.682 -0.001 -0.001 0.261 H6 C6 #12 N3 5 1 10 0 109.328 1.682 0.001 0.000 0.043 H4 C6 #12 H5 5 1 5 0 108.991 0.155 0.001 0.000 0.115 H5 C6 #12 H4 5 1 5 0 108.991 0.155 0.000 0.000 0.115 H4 C6 #12 H6 5 1 5 0 109.884 1.048 0.001 0.000 0.115 H6 C6 #12 H4 5 1 5 0 109.884 1.048 0.001 0.000 0.115 H5 C6 #12 H6 5 1 5 0 109.059 0.223 0.000 0.000 0.115 H6 C6 #12 H5 5 1 5 0 109.059 0.223 0.001 0.000 0.115 N4 C7 #14 C8 10 1 1 0 114.378 4.418 0.000 -0.002 0.338 C8 C7 #14 N4 1 1 10 0 114.378 4.418 0.026 0.054 0.187 N4 C7 #14 O5 10 1 6 0 109.887 1.319 0.000 0.000 0.300 O5 C7 #14 N4 6 1 10 0 109.887 1.319 0.023 0.022 0.300 N4 C7 #14 H7 10 1 5 0 108.346 0.700 0.000 0.000 0.261 H7 C7 #14 N4 5 1 10 0 108.346 0.700 0.004 0.000 0.043 C8 C7 #14 O5 1 1 6 0 106.682 -1.451 0.026 -0.016 0.173 O5 C7 #14 C8 6 1 1 0 106.682 -1.451 0.023 -0.034 0.417 C8 C7 #14 H7 1 1 5 0 109.934 -0.615 0.026 -0.009 0.227 H7 C7 #14 C8 5 1 1 0 109.934 -0.615 0.004 0.000 0.070 O5 C7 #14 H7 6 1 5 0 107.398 -1.179 0.023 -0.029 0.436 H7 C7 #14 O5 5 1 6 0 107.398 -1.179 0.004 0.000 0.013 C7 C8 #15 C9 1 1 1 0 100.852 -8.756 0.026 -0.117 0.206 C9 C8 #15 C7 1 1 1 0 100.852 -8.756 0.012 -0.055 0.206 C7 C8 #15 O3 1 1 6 0 113.958 5.825 0.026 0.066 0.173 O3 C8 #15 C7 6 1 1 0 113.958 5.825 0.009 0.057 0.417 C7 C8 #15 H8 1 1 5 0 111.853 1.304 0.026 0.019 0.227 H8 C8 #15 C7 5 1 1 0 111.853 1.304 0.001 0.000 0.070 C9 C8 #15 O3 1 1 6 0 111.504 3.371 0.012 0.018 0.173 O3 C8 #15 C9 6 1 1 0 111.504 3.371 0.009 0.033 0.417 C9 C8 #15 H8 1 1 5 0 110.502 -0.047 0.012 0.000 0.227 H8 C8 #15 C9 5 1 1 0 110.502 -0.047 0.001 0.000 0.070 O3 C8 #15 H8 6 1 5 0 108.080 -0.497 0.009 -0.005 0.436 H8 C8 #15 O3 5 1 6 0 108.080 -0.497 0.001 0.000 0.013 C8 C9 #16 C10 1 1 1 0 103.479 -6.129 0.012 -0.038 0.206 C10 C9 #16 C8 1 1 1 0 103.479 -6.129 0.023 -0.074 0.206 C8 C9 #16 O4 1 1 6 0 107.504 -0.629 0.012 -0.003 0.173 O4 C9 #16 C8 6 1 1 0 107.504 -0.629 0.025 -0.017 0.417 C8 C9 #16 H9 1 1 5 0 113.343 2.794 0.012 0.019 0.227 H9 C9 #16 C8 5 1 1 0 113.343 2.794 0.001 0.000 0.070 C10 C9 #16 O4 1 1 6 0 110.362 2.229 0.023 0.023 0.173 O4 C9 #16 C10 6 1 1 0 110.362 2.229 0.025 0.059 0.417 C10 C9 #16 H9 1 1 5 0 114.741 4.192 0.023 0.056 0.227 H9 C9 #16 C10 5 1 1 0 114.741 4.192 0.001 0.001 0.070 O4 C9 #16 H9 6 1 5 0 107.218 -1.359 0.025 -0.037 0.436 H9 C9 #16 O4 5 1 6 0 107.218 -1.359 0.001 0.000 0.013 C9 C10 #17 C11 1 1 1 0 113.921 4.313 0.023 0.052 0.206 C11 C10 #17 C9 1 1 1 0 113.921 4.313 0.023 0.052 0.206 C9 C10 #17 O5 1 1 6 0 107.395 -0.738 0.023 -0.007 0.173 O5 C10 #17 C9 6 1 1 0 107.395 -0.738 0.028 -0.022 0.417 C9 C10 #17 H10 1 1 5 0 111.071 0.522 0.023 0.007 0.227 H10 C10 #17 C9 5 1 1 0 111.071 0.522 0.003 0.000 0.070 C11 C10 #17 O5 1 1 6 0 108.537 0.404 0.023 0.004 0.173 O5 C10 #17 C11 6 1 1 0 108.537 0.404 0.028 0.012 0.417 C11 C10 #17 H10 1 1 5 0 108.746 -1.803 0.023 -0.024 0.227 H10 C10 #17 C11 5 1 1 0 108.746 -1.803 0.003 -0.001 0.070 O5 C10 #17 H10 6 1 5 0 106.904 -1.673 0.028 -0.052 0.436 H10 C10 #17 O5 5 1 6 0 106.904 -1.673 0.003 0.000 0.013 C10 C11 #18 O6 1 1 6 0 112.131 3.998 0.023 0.041 0.173 O6 C11 #18 C10 6 1 1 0 112.131 3.998 0.006 0.023 0.417 C10 C11 #18 H11 1 1 5 0 110.561 0.012 0.023 0.000 0.227 H11 C11 #18 C10 5 1 1 0 110.561 0.012 0.002 0.000 0.070 C10 C11 #18 H12 1 1 5 0 110.342 -0.207 0.023 -0.003 0.227 H12 C11 #18 C10 5 1 1 0 110.342 -0.207 0.001 0.000 0.070 O6 C11 #18 H11 6 1 5 0 107.481 -1.096 0.006 -0.007 0.436 H11 C11 #18 O6 5 1 6 0 107.481 -1.096 0.002 0.000 0.013 O6 C11 #18 H12 6 1 5 0 107.707 -0.870 0.006 -0.005 0.436 H12 C11 #18 O6 5 1 6 0 107.707 -0.870 0.001 0.000 0.013 H11 C11 #18 H12 5 1 5 0 108.481 -0.355 0.002 0.000 0.115 H12 C11 #18 H11 5 1 5 0 108.481 -0.355 0.001 0.000 0.115 C8 O3 #19 H13 1 6 21 0 105.150 -1.353 0.009 -0.008 0.256 H13 O3 #19 C8 21 6 1 0 105.150 -1.353 0.008 -0.004 0.143 C9 O4 #20 H14 1 6 21 0 107.418 0.915 0.025 0.015 0.256 H14 O4 #20 C9 21 6 1 0 107.418 0.915 0.002 0.001 0.143 C7 O5 #21 C10 1 6 1 0 108.125 1.199 0.023 0.021 0.309 C10 O5 #21 C7 1 6 1 0 108.125 1.199 0.028 0.026 0.309 C11 O6 #22 H15 1 6 21 0 105.536 -0.967 0.006 -0.003 0.256 H15 O6 #22 C11 21 6 1 0 105.536 -0.967 0.014 -0.005 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = -3.1080 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 H1 #23 3 10 3 28 -3.770 -0.009 -0.030 C1 N1 H1 C4 #6 3 10 28 3 3.637 -0.009 -0.030 C4 N1 H1 C1 #2 3 10 28 3 -3.496 -0.008 -0.030 N1 C1 N2 N5 #10 10 3 9 40 -0.293 0.000 0.130 N1 C1 N5 N2 #3 10 3 40 9 0.275 0.000 0.130 N2 C1 N5 N1 #1 9 3 40 10 -0.282 0.000 0.130 N2 C2 C3 N4 #9 9 2 2 10 -1.195 0.001 0.020 N2 C2 N4 C3 #5 9 2 10 2 1.182 0.001 0.020 C3 C2 N4 N2 #3 2 2 10 9 -1.013 0.000 0.020 C2 C3 C4 N3 #7 2 2 3 10 -0.983 0.000 0.020 C2 C3 N3 C4 #6 2 2 10 3 0.923 0.000 0.020 C4 C3 N3 C2 #4 3 2 10 2 -1.147 0.001 0.020 N1 C4 C3 O1 #11 10 3 2 7 0.122 0.000 0.116 N1 C4 O1 C3 #5 10 3 7 2 -0.134 0.000 0.116 C3 C4 O1 N1 #1 2 3 7 10 0.136 0.000 0.116 C3 N3 C5 C6 #12 2 10 3 1 1.630 -0.001 -0.020 C3 N3 C6 C5 #8 2 10 1 3 -1.929 -0.002 -0.020 C5 N3 C6 C3 #5 3 10 1 2 1.912 -0.002 -0.020 N3 C5 N4 O2 #13 10 3 10 7 0.067 0.000 0.113 N3 C5 O2 N4 #9 10 3 7 10 -0.081 0.000 0.113 N4 C5 O2 N3 #7 10 3 7 10 0.082 0.000 0.113 C2 N4 C5 C7 #14 2 10 3 1 -3.906 -0.007 -0.020 C2 N4 C7 C5 #8 2 10 1 3 4.691 -0.010 -0.020 C5 N4 C7 C2 #4 3 10 1 2 -4.410 -0.009 -0.020 C1 N5 H2 H3 #25 3 40 28 28 -41.557 -0.265 -0.007 C1 N5 H3 H2 #24 3 40 28 28 43.320 -0.288 -0.007 H2 N5 H3 C1 #2 28 40 28 3 -41.271 -0.261 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.8658 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 10 3 9 2 0 0.361 0.001 0.000 16.000 0.000 N1 C1 #2 N5 #10 H2 10 3 40 28 0 -166.686 0.207 0.000 3.900 0.000 N1 C1 #2 N5 #10 H3 10 3 40 28 0 -34.761 1.268 0.000 3.900 0.000 N1 C4 #6 C3 #5 C2 10 3 2 2 1 1.599 0.476 0.095 1.583 0.380 N1 C4 #6 C3 #5 N3 10 3 2 10 1 -177.097 0.006 0.000 2.500 0.000 C1 N1 #1 C4 #6 C3 3 10 3 2 2 -1.886 0.007 0.000 6.000 0.000 C1 N1 #1 C4 #6 O1 3 10 3 7 0 178.259 -0.001 0.776 -0.585 -0.145 C1 N2 #3 C2 #4 C3 3 9 2 2 1 -0.586 0.000 0.000 1.800 0.000 C1 N2 #3 C2 #4 N4 3 9 2 10 1 177.947 0.002 0.000 1.800 0.000 N2 C1 #2 N1 #1 C4 9 3 10 3 0 0.972 0.002 0.000 6.000 0.000 N2 C1 #2 N1 #1 H1 9 3 10 28 0 176.607 0.021 0.000 6.000 0.000 N2 C1 #2 N5 #10 H2 9 3 40 28 0 12.997 1.327 1.496 4.369 -0.417 N2 C1 #2 N5 #10 H3 9 3 40 28 0 144.923 1.315 1.496 4.369 -0.417 N2 C2 #4 C3 #5 C4 9 2 2 3 0 -0.452 0.001 0.000 12.000 0.000 N2 C2 #4 C3 #5 N3 9 2 2 10 0 178.499 0.008 0.000 12.000 0.000 N2 C2 #4 N4 #9 C5 9 2 10 3 2 -177.731 0.009 0.000 6.000 0.000 N2 C2 #4 N4 #9 C7 9 2 10 1 2 -2.687 0.013 0.000 6.000 0.000 C2 N2 #3 C1 #2 N5 2 9 3 40 0 -179.301 0.002 0.000 16.000 0.000 C2 C3 #5 C4 #6 O1 2 2 3 7 1 -178.549 0.001 0.362 1.978 0.000 C2 C3 #5 N3 #7 C5 2 2 10 3 0 -0.631 0.001 0.000 6.000 0.000 C2 C3 #5 N3 #7 C6 2 2 10 1 0 -178.605 0.004 0.000 6.000 0.000 C2 N4 #9 C5 #8 N3 2 10 3 10 0 -1.365 0.003 0.000 6.000 0.000 C2 N4 #9 C5 #8 O2 2 10 3 7 0 178.550 0.004 0.000 6.000 0.000 C2 N4 #9 C7 #14 C8 2 10 1 1 0 -64.528 0.004 0.000 0.000 0.300 C2 N4 #9 C7 #14 O5 2 10 1 6 0 55.410 0.004 0.000 0.000 0.300 C2 N4 #9 C7 #14 H7 2 10 1 5 0 172.472 0.012 0.000 0.000 0.300 C3 C2 #4 N4 #9 C5 2 2 10 3 0 1.026 0.002 0.000 6.000 0.000 C3 C2 #4 N4 #9 C7 2 2 10 1 0 176.069 0.028 0.000 6.000 0.000 C3 C4 #6 N1 #1 H1 2 3 10 28 2 -177.690 0.012 -0.287 7.142 0.120 C3 N3 #7 C5 #8 N4 2 10 3 10 0 1.204 0.003 0.000 6.000 0.000 C3 N3 #7 C5 #8 O2 2 10 3 7 0 -178.712 0.003 0.000 6.000 0.000 C3 N3 #7 C6 #12 H4 2 10 1 5 0 60.403 0.000 0.000 0.000 0.300 C3 N3 #7 C6 #12 H5 2 10 1 5 0 -179.805 0.000 0.000 0.000 0.300 C3 N3 #7 C6 #12 H6 2 10 1 5 0 -59.891 0.000 0.000 0.000 0.300 C4 N1 #1 C1 #2 N5 3 10 3 40 0 -179.356 0.001 0.000 6.000 0.000 C4 C3 #5 C2 #4 N4 3 2 2 10 0 -179.194 0.002 0.000 12.000 0.000 C4 C3 #5 N3 #7 C5 3 2 10 3 2 178.145 0.006 0.000 6.000 0.000 C4 C3 #5 N3 #7 C6 3 2 10 1 2 0.171 0.000 0.000 6.000 0.000 N3 C3 #5 C2 #4 N4 10 2 2 10 0 -0.244 0.000 0.000 12.000 0.000 N3 C3 #5 C4 #6 O1 10 2 3 7 1 2.756 0.006 0.000 2.500 0.000 N3 C5 #8 N4 #9 C7 10 3 10 1 0 -176.706 0.020 0.000 6.000 0.000 C5 N3 #7 C6 #12 H4 3 10 1 5 0 -117.219 0.529 -2.099 1.363 0.021 C5 N3 #7 C6 #12 H5 3 10 1 5 0 2.573 -2.074 -2.099 1.363 0.021 C5 N3 #7 C6 #12 H6 3 10 1 5 0 122.486 0.505 -2.099 1.363 0.021 C5 N4 #9 C7 #14 C8 3 10 1 1 0 109.874 1.158 -1.027 0.694 0.948 C5 N4 #9 C7 #14 O5 3 10 1 6 0 -130.187 0.931 0.000 0.000 1.000 C5 N4 #9 C7 #14 H7 3 10 1 5 0 -13.126 -1.983 -2.099 1.363 0.021 N4 C5 #8 N3 #7 C6 10 3 10 1 0 179.196 0.001 0.000 6.000 0.000 N4 C7 #14 C8 #15 C9 10 1 1 1 0 157.046 0.096 0.000 0.000 0.300 N4 C7 #14 C8 #15 O3 10 1 1 6 0 -83.375 0.099 0.000 0.000 0.300 N4 C7 #14 C8 #15 H8 10 1 1 5 0 39.588 0.111 0.000 0.000 0.427 N4 C7 #14 O5 #21 C10 10 1 6 1 0 -146.698 0.117 0.000 0.000 0.200 N5 C1 #2 N1 #1 H1 40 3 10 28 0 -3.722 0.025 0.000 6.000 0.000 O1 C4 #6 N1 #1 H1 7 3 10 28 0 2.456 0.991 1.435 4.975 -0.454 C6 N3 #7 C5 #8 O2 1 10 3 7 0 -0.720 -0.465 -0.319 6.294 -0.147 O2 C5 #8 N4 #9 C7 7 3 10 1 0 3.210 -0.445 -0.319 6.294 -0.147 C7 C8 #15 C9 #16 C10 1 1 1 1 5 -34.118 0.402 0.144 -0.547 1.126 C7 C8 #15 C9 #16 O4 1 1 1 6 0 82.675 1.490 -0.688 1.757 0.477 C7 C8 #15 C9 #16 H9 1 1 1 5 0 -159.020 0.012 0.639 -0.630 0.264 C7 C8 #15 O3 #19 H13 1 1 6 21 0 -76.027 0.294 0.000 0.270 0.237 C7 O5 #21 C10 #17 C9 1 6 1 1 5 -0.361 -0.596 0.000 0.243 -0.596 C7 O5 #21 C10 #17 C11 1 6 1 1 0 123.226 1.124 -0.681 0.755 0.755 C7 O5 #21 C10 #17 H10 1 6 1 5 0 -119.634 0.955 0.571 0.319 0.570 C8 C7 #14 O5 #21 C10 1 1 6 1 5 -22.183 -0.382 0.000 0.243 -0.596 C8 C9 #16 C10 #17 C11 1 1 1 1 0 -97.601 0.944 0.103 0.681 0.332 C8 C9 #16 C10 #17 O5 1 1 1 6 5 22.626 0.037 0.000 0.000 0.054 C8 C9 #16 C10 #17 H10 1 1 1 5 0 139.192 0.011 0.639 -0.630 0.264 C8 C9 #16 O4 #20 H14 1 1 6 21 0 177.118 0.002 0.000 0.270 0.237 C9 C8 #15 C7 #14 O5 1 1 1 6 5 35.333 0.020 0.000 0.000 0.054 C9 C8 #15 C7 #14 H7 1 1 1 5 0 -80.817 -0.173 0.639 -0.630 0.264 C9 C8 #15 O3 #19 H13 1 1 6 21 0 37.333 0.173 0.000 0.270 0.237 C9 C10 #17 C11 #18 O6 1 1 1 6 0 53.670 0.606 -0.688 1.757 0.477 C9 C10 #17 C11 #18 H11 1 1 1 5 0 173.597 0.002 0.639 -0.630 0.264 C9 C10 #17 C11 #18 H12 1 1 1 5 0 -66.394 -0.074 0.639 -0.630 0.264 C10 C9 #16 C8 #15 O3 1 1 1 6 0 -155.445 0.444 -0.688 1.757 0.477 C10 C9 #16 C8 #15 H8 1 1 1 5 0 84.327 -0.179 0.639 -0.630 0.264 C10 C9 #16 O4 #20 H14 1 1 6 21 0 -70.688 0.259 0.000 0.270 0.237 C10 C11 #18 O6 #22 H15 1 1 6 21 0 58.100 0.195 0.000 0.270 0.237 C10 O5 #21 C7 #14 H7 1 6 1 5 0 95.649 0.941 0.571 0.319 0.570 C11 C10 #17 C9 #16 O4 1 1 1 6 0 147.636 0.718 -0.688 1.757 0.477 C11 C10 #17 C9 #16 H9 1 1 1 5 0 26.392 0.638 0.639 -0.630 0.264 O3 C8 #15 C7 #14 O5 6 1 1 6 0 154.911 0.629 0.408 1.397 0.961 O3 C8 #15 C7 #14 H7 6 1 1 5 0 38.762 -0.084 -0.654 1.072 0.279 O3 C8 #15 C9 #16 O4 6 1 1 6 0 -38.651 1.178 0.408 1.397 0.961 O3 C8 #15 C9 #16 H9 6 1 1 5 0 79.654 0.719 -0.654 1.072 0.279 O4 C9 #16 C8 #15 H8 6 1 1 5 0 -158.880 0.194 -0.654 1.072 0.279 O4 C9 #16 C10 #17 O5 6 1 1 6 0 -92.138 2.126 0.408 1.397 0.961 O4 C9 #16 C10 #17 H10 6 1 1 5 0 24.429 -0.262 -0.654 1.072 0.279 O5 C7 #14 C8 #15 H8 6 1 1 5 0 -82.126 0.764 -0.654 1.072 0.279 O5 C10 #17 C9 #16 H9 6 1 1 5 0 146.619 0.435 -0.654 1.072 0.279 O5 C10 #17 C11 #18 O6 6 1 1 6 0 -65.913 1.474 0.408 1.397 0.961 O5 C10 #17 C11 #18 H11 6 1 1 5 0 54.014 0.190 -0.654 1.072 0.279 O5 C10 #17 C11 #18 H12 6 1 1 5 0 174.023 0.017 -0.654 1.072 0.279 O6 C11 #18 C10 #17 H10 6 1 1 5 0 178.133 0.002 -0.654 1.072 0.279 H7 C7 #14 C8 #15 H8 5 1 1 5 0 161.725 -0.063 0.284 -1.386 0.314 H8 C8 #15 C9 #16 H9 5 1 1 5 0 -40.575 -0.262 0.284 -1.386 0.314 H8 C8 #15 O3 #19 H13 5 1 6 21 0 158.977 0.079 0.596 -0.276 0.346 H9 C9 #16 C10 #17 H10 5 1 1 5 0 -96.815 -1.029 0.284 -1.386 0.314 H9 C9 #16 O4 #20 H14 5 1 6 21 0 54.929 0.290 0.596 -0.276 0.346 H10 C10 #17 C11 #18 H11 5 1 1 5 0 -61.939 -0.870 0.284 -1.386 0.314 H10 C10 #17 C11 #18 H12 5 1 1 5 0 58.069 -0.780 0.284 -1.386 0.314 H11 C11 #18 O6 #22 H15 5 1 6 21 0 -63.608 0.212 0.596 -0.276 0.346 H12 C11 #18 O6 #22 H15 5 1 6 21 0 179.686 0.000 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 17.1981 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -127.271 22.997 64.638 -41.642 -155.540 5.272 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.637 5.005 7.172 -2.167 -12.717 4.055 0.068 C3 #5 C1 #2 2.712 4.158 6.061 -1.904 6.231 4.095 0.067 C4 #6 N2 #3 2.846 1.477 2.521 -1.044 -32.872 3.892 0.069 N3 #7 N1 #1 3.699 -0.064 0.136 -0.200 15.269 3.890 0.072 N3 #7 C1 #2 4.054 -0.067 0.048 -0.115 -21.253 3.938 0.070 N3 #7 N2 #3 3.541 -0.045 0.200 -0.245 20.206 3.841 0.072 C5 #8 N1 #1 4.542 -0.044 0.011 -0.055 -24.447 3.938 0.070 C5 #8 C1 #2 4.488 -0.048 0.014 -0.062 28.272 3.984 0.068 C5 #8 N2 #3 3.588 -0.043 0.192 -0.235 -29.335 3.892 0.069 C5 #8 C4 #6 3.690 -0.046 0.177 -0.223 28.283 3.984 0.068 N4 #9 N1 #1 4.001 -0.070 0.050 -0.120 18.842 3.890 0.072 N4 #9 C1 #2 3.554 -0.021 0.251 -0.272 -18.152 3.938 0.070 N4 #9 C4 #6 3.573 -0.028 0.235 -0.263 -19.851 3.938 0.070 N5 #10 C2 #4 3.511 0.054 0.400 -0.347 -16.645 4.055 0.068 N5 #10 C3 #5 4.066 -0.068 0.066 -0.133 -8.462 4.055 0.068 N5 #10 C4 #6 3.616 -0.040 0.203 -0.243 -35.544 3.938 0.070 O1 #11 C1 #2 3.542 -0.052 0.147 -0.199 -22.129 3.776 0.066 O1 #11 N2 #3 4.070 -0.053 0.018 -0.071 28.529 3.655 0.072 O1 #11 C2 #4 3.541 -0.021 0.213 -0.234 -11.068 3.916 0.061 O1 #11 N3 #7 3.047 0.263 0.772 -0.509 21.502 3.717 0.070 C6 #12 N1 #1 4.515 -0.044 0.011 -0.055 -10.696 3.914 0.070 C6 #12 C2 #4 3.609 0.007 0.301 -0.294 5.720 4.075 0.067 C6 #12 C4 #6 3.183 0.373 0.934 -0.561 14.233 3.961 0.068 C6 #12 N4 #9 3.642 -0.051 0.173 -0.224 -9.497 3.914 0.070 C6 #12 O1 #11 3.083 0.231 0.703 -0.472 -18.128 3.747 0.067 O2 #13 C2 #4 3.453 0.013 0.289 -0.276 -11.347 3.916 0.061 O2 #13 C3 #5 3.432 0.024 0.311 -0.287 -5.031 3.916 0.061 O2 #13 C6 #12 2.999 0.393 0.958 -0.565 -13.974 3.747 0.067 C7 #14 C1 #2 4.334 -0.054 0.021 -0.075 24.607 3.961 0.068 C7 #14 N2 #3 3.048 0.527 1.177 -0.649 -28.962 3.867 0.069 C7 #14 C3 #5 3.593 0.015 0.317 -0.302 4.894 4.075 0.067 C7 #14 N3 #7 3.628 -0.048 0.182 -0.229 -18.428 3.914 0.070 C7 #14 O2 #13 2.958 0.492 1.109 -0.616 -27.374 3.747 0.067 C8 #15 C1 #2 4.565 -0.043 0.011 -0.053 11.282 3.961 0.068 C8 #15 N2 #3 3.362 0.045 0.390 -0.345 -16.924 3.867 0.069 C8 #15 C2 #4 3.212 0.507 1.130 -0.623 5.987 4.075 0.067 C8 #15 C3 #5 4.331 -0.059 0.030 -0.089 2.619 4.075 0.067 C8 #15 N3 #7 4.529 -0.043 0.010 -0.054 -9.526 3.914 0.070 C8 #15 C5 #8 3.545 -0.009 0.270 -0.280 13.386 3.961 0.068 C8 #15 O2 #13 3.970 -0.060 0.031 -0.091 -13.184 3.747 0.067 C9 #16 N2 #3 4.213 -0.056 0.023 -0.079 -13.546 3.867 0.069 C9 #16 C2 #4 4.348 -0.058 0.029 -0.087 5.920 4.075 0.067 C9 #16 N4 #9 3.654 -0.053 0.166 -0.219 -8.831 3.914 0.070 C10 #17 N2 #3 3.805 -0.069 0.085 -0.154 -14.977 3.867 0.069 C10 #17 C2 #4 4.080 -0.066 0.065 -0.132 6.303 4.075 0.067 C10 #17 N4 #9 3.532 -0.021 0.252 -0.273 -9.134 3.914 0.070 C11 #18 C1 #2 4.538 -0.044 0.011 -0.055 11.348 3.961 0.068 C11 #18 N2 #3 3.612 -0.053 0.164 -0.216 -15.769 3.867 0.069 C11 #18 C2 #4 4.366 -0.057 0.027 -0.085 5.895 4.075 0.067 C11 #18 N4 #9 4.291 -0.055 0.021 -0.076 -10.048 3.914 0.070 C11 #18 C7 #14 3.440 0.033 0.360 -0.327 11.592 3.938 0.068 C11 #18 C8 #15 3.313 0.141 0.558 -0.417 5.806 3.938 0.068 O3 #19 C2 #4 4.072 -0.060 0.040 -0.100 -15.339 3.936 0.063 O3 #19 C5 #8 3.796 -0.067 0.068 -0.135 -40.510 3.799 0.067 O3 #19 N4 #9 3.216 0.077 0.458 -0.382 24.328 3.742 0.071 O3 #19 O2 #13 3.910 -0.057 0.020 -0.077 32.501 3.526 0.076 O3 #19 C10 #17 3.652 -0.065 0.102 -0.167 -12.808 3.771 0.068 O4 #20 N4 #9 4.344 -0.043 0.010 -0.053 24.107 3.742 0.071 O4 #20 C7 #14 2.944 0.600 1.277 -0.677 -32.816 3.771 0.068 O4 #20 C11 #18 3.746 -0.068 0.074 -0.142 -12.491 3.771 0.068 O4 #20 O3 #19 2.634 1.402 2.469 -1.067 42.899 3.558 0.076 O5 #21 C1 #2 4.319 -0.045 0.013 -0.058 -23.836 3.799 0.067 O5 #21 N2 #3 3.071 0.188 0.660 -0.472 36.999 3.682 0.073 O5 #21 C2 #4 3.003 0.772 1.495 -0.723 -12.790 3.936 0.063 O5 #21 C3 #5 4.204 -0.055 0.027 -0.081 -5.395 3.936 0.063 O5 #21 C5 #8 3.550 -0.051 0.158 -0.209 -26.731 3.799 0.067 O5 #21 O2 #13 4.072 -0.048 0.012 -0.059 25.717 3.526 0.076 O5 #21 O3 #19 3.640 -0.074 0.057 -0.131 25.700 3.558 0.076 O5 #21 O4 #20 3.155 0.005 0.339 -0.334 29.590 3.558 0.076 O6 #22 C1 #2 3.467 -0.033 0.211 -0.244 -35.954 3.799 0.067 O6 #22 N2 #3 2.723 1.354 2.378 -1.023 50.565 3.682 0.073 O6 #22 C2 #4 3.748 -0.056 0.116 -0.172 -16.646 3.936 0.063 O6 #22 N4 #9 4.032 -0.060 0.027 -0.087 25.947 3.742 0.071 O6 #22 N5 #10 3.362 -0.016 0.270 -0.286 56.259 3.742 0.071 O6 #22 C7 #14 3.532 -0.053 0.155 -0.208 -36.569 3.771 0.068 O6 #22 C8 #15 3.158 0.159 0.589 -0.430 -19.709 3.771 0.068 O6 #22 C9 #16 2.956 0.562 1.221 -0.658 -15.774 3.771 0.068 O6 #22 O5 #21 2.921 0.280 0.829 -0.550 31.923 3.558 0.076 H1 #23 C2 #4 3.643 -0.027 0.013 -0.040 9.315 3.403 0.031 H1 #23 C3 #5 3.282 -0.030 0.050 -0.079 3.413 3.403 0.031 H1 #23 N5 #10 2.514 -0.017 0.027 -0.043 -30.549 2.602 0.017 H1 #23 O1 #11 2.489 -0.019 0.015 -0.034 -20.684 2.443 0.019 H2 #24 N2 #3 2.415 -0.015 0.037 -0.052 -25.099 2.561 0.018 H2 #24 O6 #22 2.547 -0.018 0.013 -0.031 -34.786 2.469 0.019 H3 #25 N1 #1 2.532 -0.017 0.024 -0.041 -18.903 2.602 0.017 H3 #25 H1 #23 2.376 -0.009 0.071 -0.080 20.256 2.614 0.022 H4 #26 C2 #4 3.996 -0.022 0.013 -0.035 0.000 3.793 0.025 H4 #26 C3 #5 2.822 0.424 0.757 -0.333 0.000 3.793 0.025 H4 #26 C4 #6 3.186 0.010 0.140 -0.129 0.000 3.633 0.027 H4 #26 C5 #8 3.216 0.003 0.125 -0.121 0.000 3.633 0.027 H4 #26 O1 #11 2.888 0.009 0.175 -0.166 0.000 3.280 0.036 H5 #27 C3 #5 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H5 #27 C5 #8 2.644 0.624 1.052 -0.428 0.000 3.633 0.027 H5 #27 O2 #13 2.625 0.213 0.520 -0.307 0.000 3.280 0.036 H6 #28 C2 #4 4.009 -0.022 0.012 -0.034 0.000 3.793 0.025 H6 #28 C3 #5 2.820 0.428 0.763 -0.335 0.000 3.793 0.025 H6 #28 C4 #6 3.178 0.012 0.144 -0.131 0.000 3.633 0.027 H6 #28 C5 #8 3.246 -0.003 0.111 -0.114 0.000 3.633 0.027 H6 #28 O1 #11 2.845 0.026 0.209 -0.182 0.000 3.280 0.036 H7 #29 C2 #4 3.375 0.000 0.105 -0.105 0.000 3.793 0.025 H7 #29 C5 #8 2.570 0.865 1.379 -0.514 0.000 3.633 0.027 H7 #29 O2 #13 2.537 0.368 0.751 -0.383 0.000 3.280 0.036 H7 #29 C9 #16 2.760 0.323 0.637 -0.314 0.000 3.599 0.028 H7 #29 C10 #17 2.862 0.185 0.433 -0.248 0.000 3.599 0.028 H7 #29 O3 #19 2.618 0.272 0.605 -0.333 0.000 3.325 0.035 H7 #29 O4 #20 2.782 0.084 0.309 -0.225 0.000 3.325 0.035 H8 #30 C1 #2 3.798 -0.026 0.015 -0.041 0.000 3.633 0.027 H8 #30 N2 #3 2.740 0.251 0.550 -0.299 0.000 3.489 0.031 H8 #30 C2 #4 2.892 0.306 0.591 -0.285 0.000 3.793 0.025 H8 #30 C3 #5 4.022 -0.022 0.012 -0.033 0.000 3.793 0.025 H8 #30 C5 #8 3.822 -0.025 0.014 -0.039 0.000 3.633 0.027 H8 #30 N4 #9 2.667 0.475 0.863 -0.388 0.000 3.563 0.030 H8 #30 C10 #17 2.841 0.208 0.468 -0.260 0.000 3.599 0.028 H8 #30 C11 #18 3.258 -0.010 0.097 -0.107 0.000 3.599 0.028 H8 #30 O4 #20 3.322 -0.035 0.036 -0.071 0.000 3.325 0.035 H8 #30 O5 #21 2.845 0.044 0.239 -0.195 0.000 3.325 0.035 H8 #30 O6 #22 2.637 0.242 0.560 -0.318 0.000 3.325 0.035 H8 #30 H7 #29 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #31 C7 #14 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028 H9 #31 C11 #18 2.696 0.444 0.809 -0.365 0.000 3.599 0.028 H9 #31 O3 #19 2.903 0.018 0.189 -0.171 0.000 3.325 0.035 H9 #31 O5 #21 3.323 -0.035 0.035 -0.071 0.000 3.325 0.035 H9 #31 O6 #22 2.909 0.016 0.184 -0.169 0.000 3.325 0.035 H9 #31 H8 #30 2.440 0.078 0.232 -0.155 0.000 2.970 0.022 H10 #32 C7 #14 3.048 0.049 0.214 -0.165 0.000 3.599 0.028 H10 #32 C8 #15 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028 H10 #32 O4 #20 2.500 0.532 0.980 -0.448 0.000 3.325 0.035 H10 #32 O6 #22 3.377 -0.035 0.029 -0.064 0.000 3.325 0.035 H10 #32 H9 #31 2.820 -0.019 0.042 -0.061 0.000 2.970 0.022 H11 #33 N2 #3 3.754 -0.026 0.012 -0.039 0.000 3.489 0.031 H11 #33 C9 #16 3.507 -0.027 0.039 -0.067 0.000 3.599 0.028 H11 #33 O5 #21 2.631 0.251 0.574 -0.322 0.000 3.325 0.035 H11 #33 H10 #32 2.504 0.042 0.173 -0.131 0.000 2.970 0.022 H12 #34 C9 #16 2.877 0.169 0.409 -0.240 0.000 3.599 0.028 H12 #34 O5 #21 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035 H12 #34 H9 #31 2.646 -0.001 0.090 -0.091 0.000 2.970 0.022 H12 #34 H10 #32 2.476 0.057 0.197 -0.141 0.000 2.970 0.022 H13 #35 C7 #14 2.746 0.076 0.284 -0.208 20.672 3.276 0.033 H13 #35 C9 #16 2.406 0.672 1.160 -0.487 11.358 3.276 0.033 H13 #35 O4 #20 2.043 0.058 0.188 -0.129 -43.160 2.469 0.019 H13 #35 H7 #29 2.537 -0.009 0.070 -0.079 0.000 2.792 0.021 H13 #35 H8 #30 2.811 -0.021 0.019 -0.040 0.000 2.792 0.021 H13 #35 H9 #31 2.950 -0.019 0.010 -0.029 0.000 2.792 0.021 H14 #36 C8 #15 3.235 -0.033 0.039 -0.072 8.492 3.276 0.033 H14 #36 C10 #17 2.680 0.129 0.373 -0.243 10.216 3.276 0.033 H14 #36 H9 #31 2.253 0.107 0.277 -0.170 0.000 2.792 0.021 H14 #36 H10 #32 2.423 0.015 0.121 -0.106 0.000 2.792 0.021 H15 #37 C1 #2 2.643 0.190 0.466 -0.276 27.620 3.299 0.033 H15 #37 N2 #3 1.774 0.697 1.074 -0.377 -45.215 2.561 0.018 H15 #37 C2 #4 2.811 0.101 0.317 -0.217 12.998 3.403 0.031 H15 #37 C7 #14 3.020 -0.021 0.092 -0.112 25.099 3.276 0.033 H15 #37 C8 #15 2.959 -0.011 0.118 -0.128 12.360 3.276 0.033 H15 #37 C9 #16 3.161 -0.031 0.052 -0.084 11.583 3.276 0.033 H15 #37 C10 #17 2.573 0.266 0.583 -0.317 10.635 3.276 0.033 H15 #37 O5 #21 2.509 -0.019 0.015 -0.034 -29.068 2.469 0.019 H15 #37 H2 #24 2.256 0.020 0.132 -0.113 23.042 2.614 0.022 H15 #37 H8 #30 2.409 0.019 0.130 -0.110 0.000 2.792 0.021 H15 #37 H11 #33 2.276 0.089 0.249 -0.160 0.000 2.792 0.021 H15 #37 H12 #34 2.838 -0.021 0.017 -0.038 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-AZETIDINOL (AT 110 DEG.K) 981051417 New Structure Name/Conformational Index: JAWMAV RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR N1 #2 NR C1 #3 CR4R C2 #4 CR4R H1 #5 HC H2 #6 HC H3 #7 HC H4 #8 HNR H5 #9 HOR C2G #10 CR4R H2G #11 HC H3G #12 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 N1 #2 8 C1 #3 20 C2 #4 20 H1 #5 5 H2 #6 5 H3 #7 5 H4 #8 23 H5 #9 21 C2G #10 20 H2G #11 5 H3G #12 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 C2G #10 0.000 H2G #11 0.000 H3G #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.658 N1 #2 -0.779 C1 #3 0.258 C2 #4 0.210 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.360 H5 #9 0.400 C2G #10 0.210 H2G #11 0.000 H3G #12 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 33.08005 Bond Stretching 0.57669 Angle Bending 1.56008 Out-of-Plane Bending 0.00000 Stretch-Bend -0.40411 Bond Torsion Rotatable Bonds 0.06273 Ring Bonds 5.23244 Total Torsion 5.29517 Nonbonded vdW Repulsion 6.80586 vdW Attraction -4.32483 Net vdW 2.48103 Electrostatic 23.57118 RMS gradient = 2.69E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #3 6 20 0 1.444 1.433 0.011 0.052 5.623 O1 #1 H5 #9 6 21 0 0.972 0.972 0.000 0.000 7.794 N1 #2 C2 #4 8 20 0 1.476 1.456 0.020 0.147 5.107 N1 #2 H4 #8 8 23 0 1.019 1.019 0.000 0.000 6.490 N1 #2 C2G #10 8 20 0 1.476 1.456 0.020 0.146 5.107 C1 #3 C2 #4 20 20 0 1.547 1.526 0.021 0.109 3.663 C1 #3 H1 #5 20 5 0 1.097 1.093 0.004 0.007 4.852 C1 #3 C2G #10 20 20 0 1.547 1.526 0.021 0.109 3.663 C2 #4 H2 #6 20 5 0 1.096 1.093 0.003 0.004 4.852 C2 #4 H3 #7 20 5 0 1.093 1.093 0.000 0.000 4.852 C2G #10 H2G #11 20 5 0 1.096 1.093 0.003 0.004 4.852 C2G #10 H3G #12 20 5 0 1.094 1.093 0.001 0.000 4.852 TOTAL BOND STRAIN ENERGY = 0.5767 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 H5 20 6 21 0 105.350 104.587 0.763 0.012 0.944 C2 N1 #2 H4 20 8 23 0 115.207 113.359 1.848 0.051 0.684 C2 N1 #2 C2G 20 8 20 4 89.654 90.370 -0.716 0.012 1.103 H4 N1 #2 C2G 23 8 20 0 115.208 113.359 1.849 0.051 0.684 O1 C1 #3 C2 6 20 20 0 117.197 116.117 1.080 0.028 1.109 O1 C1 #3 H1 6 20 5 0 110.227 111.352 -1.125 0.023 0.818 O1 C1 #3 C2G 6 20 20 0 117.194 116.117 1.077 0.028 1.109 C2 C1 #3 H1 20 20 5 0 112.816 113.940 -1.124 0.016 0.564 C2 C1 #3 C2G 20 20 20 4 84.582 90.294 -5.712 0.855 1.149 H1 C1 #3 C2G 5 20 20 0 112.818 113.940 -1.122 0.016 0.564 N1 C2 #4 C1 8 20 20 4 88.787 91.244 -2.457 0.200 1.486 N1 C2 #4 H2 8 20 5 0 113.807 114.011 -0.204 0.001 0.728 N1 C2 #4 H3 8 20 5 0 114.458 114.011 0.447 0.003 0.728 C1 C2 #4 H2 20 20 5 0 114.459 113.940 0.519 0.003 0.564 C1 C2 #4 H3 20 20 5 0 115.432 113.940 1.492 0.027 0.564 H2 C2 #4 H3 5 20 5 0 108.917 109.107 -0.190 0.000 0.439 N1 C2G #10 C1 8 20 20 4 88.789 91.244 -2.455 0.200 1.486 N1 C2G #10 H2G 8 20 5 0 113.805 114.011 -0.206 0.001 0.728 N1 C2G #10 H3G 8 20 5 0 114.456 114.011 0.445 0.003 0.728 C1 C2G #10 H2G 20 20 5 0 114.461 113.940 0.521 0.003 0.564 C1 C2G #10 H3G 20 20 5 0 115.431 113.940 1.491 0.027 0.564 H2G C2G #10 H3G 5 20 5 0 108.917 109.107 -0.190 0.000 0.439 TOTAL ANGLE STRAIN ENERGY = 1.5601 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 H5 20 6 21 0 105.350 0.763 0.011 0.007 0.300 H5 O1 #1 C1 21 6 20 0 105.350 0.763 0.000 0.000 0.100 C2 N1 #2 H4 20 8 23 0 115.207 1.848 0.020 0.012 0.128 H4 N1 #2 C2 23 8 20 0 115.207 1.848 0.000 0.000 0.122 C2 N1 #2 C2G 20 8 20 4 89.654 -0.716 0.020 -0.024 0.653 C2G N1 #2 C2 20 8 20 4 89.654 -0.716 0.020 -0.024 0.653 H4 N1 #2 C2G 23 8 20 0 115.208 1.849 0.000 0.000 0.122 C2G N1 #2 H4 20 8 23 0 115.208 1.849 0.020 0.012 0.128 O1 C1 #3 C2 6 20 20 0 117.197 1.080 0.011 0.009 0.300 C2 C1 #3 O1 20 20 6 0 117.197 1.080 0.021 0.017 0.300 O1 C1 #3 H1 6 20 5 0 110.227 -1.125 0.011 -0.010 0.312 H1 C1 #3 O1 5 20 6 0 110.227 -1.125 0.004 -0.001 0.051 O1 C1 #3 C2G 6 20 20 0 117.194 1.077 0.011 0.009 0.300 C2G C1 #3 O1 20 20 6 0 117.194 1.077 0.021 0.017 0.300 C2 C1 #3 H1 20 20 5 0 112.816 -1.124 0.021 -0.005 0.079 H1 C1 #3 C2 5 20 20 0 112.816 -1.124 0.004 -0.001 0.101 C2 C1 #3 C2G 20 20 20 4 84.582 -5.712 0.021 -0.084 0.283 C2G C1 #3 C2 20 20 20 4 84.582 -5.712 0.021 -0.084 0.283 H1 C1 #3 C2G 5 20 20 0 112.818 -1.122 0.004 -0.001 0.101 C2G C1 #3 H1 20 20 5 0 112.818 -1.122 0.021 -0.005 0.079 N1 C2 #4 C1 8 20 20 4 88.787 -2.457 0.020 -0.088 0.701 C1 C2 #4 N1 20 20 8 4 88.787 -2.457 0.021 -0.047 0.369 N1 C2 #4 H2 8 20 5 0 113.807 -0.204 0.020 -0.002 0.226 H2 C2 #4 N1 5 20 8 0 113.807 -0.204 0.003 0.000 0.072 N1 C2 #4 H3 8 20 5 0 114.458 0.447 0.020 0.005 0.226 H3 C2 #4 N1 5 20 8 0 114.458 0.447 0.000 0.000 0.072 C1 C2 #4 H2 20 20 5 0 114.459 0.519 0.021 0.002 0.079 H2 C2 #4 C1 5 20 20 0 114.459 0.519 0.003 0.000 0.101 C1 C2 #4 H3 20 20 5 0 115.432 1.492 0.021 0.006 0.079 H3 C2 #4 C1 5 20 20 0 115.432 1.492 0.000 0.000 0.101 H2 C2 #4 H3 5 20 5 0 108.917 -0.190 0.003 0.000 0.182 H3 C2 #4 H2 5 20 5 0 108.917 -0.190 0.000 0.000 0.182 N1 C2G #10 C1 8 20 20 4 88.789 -2.455 0.020 -0.088 0.701 C1 C2G #10 N1 20 20 8 4 88.789 -2.455 0.021 -0.047 0.369 N1 C2G #10 H2G 8 20 5 0 113.805 -0.206 0.020 -0.002 0.226 H2G C2G #10 N1 5 20 8 0 113.805 -0.206 0.003 0.000 0.072 N1 C2G #10 H3G 8 20 5 0 114.456 0.445 0.020 0.005 0.226 H3G C2G #10 N1 5 20 8 0 114.456 0.445 0.001 0.000 0.072 C1 C2G #10 H2G 20 20 5 0 114.461 0.521 0.021 0.002 0.079 H2G C2G #10 C1 5 20 20 0 114.461 0.521 0.003 0.000 0.101 C1 C2G #10 H3G 20 20 5 0 115.431 1.491 0.021 0.006 0.079 H3G C2G #10 C1 5 20 20 0 115.431 1.491 0.001 0.000 0.101 H2G C2G #10 H3G 5 20 5 0 108.917 -0.190 0.003 0.000 0.182 H3G C2G #10 H2G 5 20 5 0 108.917 -0.190 0.001 0.000 0.182 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4041 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 H4 C2G #10 20 8 23 20 62.100 0.000 0.000 C2 N1 C2G H4 #8 20 8 20 23 -53.094 0.000 0.000 H4 N1 C2G C2 #4 23 8 20 20 62.101 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #3 C2 #4 N1 6 20 20 8 0 -138.804 0.155 0.000 0.000 0.200 O1 C1 #3 C2 #4 H2 6 20 20 5 0 -23.087 -0.054 0.000 0.000 -0.080 O1 C1 #3 C2 #4 H3 6 20 20 5 0 104.551 -0.068 0.000 0.000 -0.080 O1 C1 #3 C2G #10 N1 6 20 20 8 0 138.806 0.155 0.000 0.000 0.200 O1 C1 #3 C2G #10 H2G 6 20 20 5 0 23.090 -0.054 0.000 0.000 -0.080 O1 C1 #3 C2G #10 H3G 6 20 20 5 0 -104.549 -0.068 0.000 0.000 -0.080 N1 C2 #4 C1 #3 H1 8 20 20 5 0 91.563 0.370 0.000 0.127 0.450 N1 C2 #4 C1 #3 C2G 8 20 20 20 4 -20.939 0.128 0.000 -0.091 0.192 N1 C2G #10 C1 #3 C2 8 20 20 20 4 20.939 0.128 0.000 -0.091 0.192 N1 C2G #10 C1 #3 H1 8 20 20 5 0 -91.560 0.370 0.000 0.127 0.450 C1 C2 #4 N1 #2 H4 20 20 8 23 0 139.783 0.232 0.107 0.253 0.151 C1 C2 #4 N1 #2 C2G 20 20 8 20 4 21.885 0.128 0.000 -0.097 0.200 C1 C2G #10 N1 #2 C2 20 20 8 20 4 -21.885 0.128 0.000 -0.097 0.200 C1 C2G #10 N1 #2 H4 20 20 8 23 0 -139.782 0.232 0.107 0.253 0.151 C2 N1 #2 C2G #10 H2G 20 8 20 5 0 94.433 0.410 0.000 0.120 0.472 C2 N1 #2 C2G #10 H3G 20 8 20 5 0 -139.417 0.411 0.000 0.120 0.472 C2 C1 #3 O1 #1 H5 20 20 6 21 0 49.159 0.031 0.000 0.000 0.400 C2 C1 #3 C2G #10 H2G 20 20 20 5 0 -94.776 0.165 -0.057 0.000 0.307 C2 C1 #3 C2G #10 H3G 20 20 20 5 0 137.584 0.239 -0.057 0.000 0.307 H1 C1 #3 O1 #1 H5 5 20 6 21 0 179.999 0.000 0.000 0.000 0.400 H1 C1 #3 C2 #4 H2 5 20 20 5 0 -152.721 0.182 0.000 0.000 0.424 H1 C1 #3 C2 #4 H3 5 20 20 5 0 -25.083 0.266 0.000 0.000 0.424 H1 C1 #3 C2G #10 H2G 5 20 20 5 0 152.724 0.182 0.000 0.000 0.424 H1 C1 #3 C2G #10 H3G 5 20 20 5 0 25.085 0.266 0.000 0.000 0.424 H2 C2 #4 N1 #2 H4 5 20 8 23 0 23.468 0.100 -0.101 -0.324 0.371 H2 C2 #4 N1 #2 C2G 5 20 8 20 0 -94.430 0.410 0.000 0.120 0.472 H2 C2 #4 C1 #3 C2G 5 20 20 20 0 94.778 0.165 -0.057 0.000 0.307 H3 C2 #4 N1 #2 H4 5 20 8 23 0 -102.686 -0.048 -0.101 -0.324 0.371 H3 C2 #4 N1 #2 C2G 5 20 8 20 0 139.416 0.411 0.000 0.120 0.472 H3 C2 #4 C1 #3 C2G 5 20 20 20 0 -137.585 0.239 -0.057 0.000 0.307 H4 N1 #2 C2G #10 H2G 23 8 20 5 0 -23.464 0.100 -0.101 -0.324 0.371 H4 N1 #2 C2G #10 H3G 23 8 20 5 0 102.686 -0.048 -0.101 -0.324 0.371 H5 O1 #1 C1 #3 C2G 21 6 20 20 0 -49.159 0.031 0.000 0.000 0.400 TOTAL TORSION STRAIN ENERGY = 5.2952 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 26.115 2.481 6.806 -4.325 23.571 0.063 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #2 O1 #1 3.379 0.013 0.322 -0.309 37.235 3.827 0.069 H1 #5 N1 #2 2.655 0.669 1.116 -0.447 0.000 3.667 0.028 H2 #6 O1 #1 2.714 0.144 0.408 -0.264 0.000 3.325 0.035 H2 #6 H1 #5 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022 H3 #7 O1 #1 3.229 -0.034 0.051 -0.085 0.000 3.325 0.035 H3 #7 H1 #5 2.480 0.054 0.193 -0.139 0.000 2.970 0.022 H4 #8 C1 #3 2.991 -0.016 0.103 -0.120 7.605 3.276 0.033 H4 #8 H2 #6 2.386 0.028 0.145 -0.117 0.000 2.792 0.021 H4 #8 H3 #7 2.798 -0.021 0.021 -0.042 0.000 2.792 0.021 H5 #9 C2 #4 2.624 0.192 0.471 -0.279 7.808 3.276 0.033 H5 #9 H1 #5 2.864 -0.021 0.015 -0.036 0.000 2.792 0.021 H5 #9 H2 #6 2.420 0.016 0.123 -0.107 0.000 2.792 0.021 C2G #10 H2 #6 2.657 0.534 0.933 -0.400 0.000 3.599 0.028 C2G #10 H3 #7 3.015 0.065 0.243 -0.178 0.000 3.599 0.028 C2G #10 H5 #9 2.624 0.192 0.471 -0.279 7.808 3.276 0.033 H2G #11 O1 #1 2.714 0.144 0.408 -0.264 0.000 3.325 0.035 H2G #11 C2 #4 2.658 0.534 0.933 -0.400 0.000 3.599 0.028 H2G #11 H1 #5 3.114 -0.020 0.012 -0.032 0.000 2.970 0.022 H2G #11 H2 #6 2.815 -0.019 0.042 -0.061 0.000 2.970 0.022 H2G #11 H4 #8 2.386 0.028 0.145 -0.117 0.000 2.792 0.021 H2G #11 H5 #9 2.420 0.016 0.123 -0.107 0.000 2.792 0.021 H3G #12 O1 #1 3.229 -0.034 0.051 -0.085 0.000 3.325 0.035 H3G #12 C2 #4 3.015 0.065 0.243 -0.178 0.000 3.599 0.028 H3G #12 H1 #5 2.480 0.054 0.193 -0.139 0.000 2.970 0.022 H3G #12 H4 #8 2.798 -0.021 0.021 -0.042 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-(3-METHYLBUTA-1,3-DIENYLIDENE)-2,3-EPOXYCYCLOHEXANE-1,4-D 981051417 New Structure Name/Conformational Index: JAWVEI RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 OR O3 #3 OR C1 #4 C=C C2 #5 CR C3 #6 CR3R C4 #7 CR3R C5 #8 CR C6 #9 CR C7 #10 =C= C8 #11 C=C C9 #12 C=C C10 #13 C=C C11 #14 CR H1 #15 HOR H2 #16 HOR H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 O3 #3 6 C1 #4 2 C2 #5 1 C3 #6 22 C4 #7 22 C5 #8 1 C6 #9 1 C7 #10 4 C8 #11 2 C9 #12 2 C10 #13 2 C11 #14 1 H1 #15 21 H2 #16 21 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.680 O2 #2 -0.296 O3 #3 -0.680 C1 #4 -0.211 C2 #5 0.513 C3 #6 -0.047 C4 #7 -0.047 C5 #8 0.375 C6 #9 0.138 C7 #10 -0.130 C8 #11 -0.085 C9 #12 -0.138 C10 #13 -0.300 C11 #14 0.138 H1 #15 0.400 H2 #16 0.400 H3 #17 0.000 H4 #18 0.100 H5 #19 0.100 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.150 H10 #24 0.150 H11 #25 0.150 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 26.97107 Bond Stretching 2.06234 Angle Bending 3.23790 Out-of-Plane Bending 0.00411 Stretch-Bend -0.08886 Bond Torsion Rotatable Bonds -1.08697 Ring Bonds 3.29065 Total Torsion 2.20367 Nonbonded vdW Repulsion 42.48803 vdW Attraction -25.42297 Net vdW 17.06506 Electrostatic 2.48684 RMS gradient = 3.16E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #5 6 1 0 1.430 1.418 0.012 0.053 5.047 O1 #1 H1 #15 6 21 0 0.978 0.972 0.006 0.023 7.794 O2 #2 C3 #6 6 22 0 1.437 1.433 0.004 0.006 4.556 O2 #2 C4 #7 6 22 0 1.436 1.433 0.003 0.003 4.556 O3 #3 C5 #8 6 1 0 1.433 1.418 0.015 0.075 5.047 O3 #3 H2 #16 6 21 0 0.975 0.972 0.003 0.004 7.794 C1 #4 C2 #5 2 1 0 1.519 1.482 0.037 0.413 4.539 C1 #4 C6 #9 2 1 0 1.520 1.482 0.038 0.444 4.539 C1 #4 C7 #10 2 4 0 1.308 1.297 0.011 0.075 9.538 C2 #5 C3 #6 1 22 0 1.502 1.482 0.020 0.124 4.286 C2 #5 H3 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #6 C4 #7 22 22 0 1.498 1.499 -0.001 0.000 3.969 C3 #6 H4 #18 22 5 0 1.080 1.082 -0.002 0.001 5.191 C4 #7 C5 #8 22 1 0 1.497 1.482 0.015 0.066 4.286 C4 #7 H5 #19 22 5 0 1.080 1.082 -0.002 0.002 5.191 C5 #8 C6 #9 1 1 0 1.540 1.508 0.032 0.288 4.258 C5 #8 H6 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #9 H7 #21 1 5 0 1.098 1.093 0.005 0.007 4.766 C6 #9 H8 #22 1 5 0 1.098 1.093 0.005 0.007 4.766 C7 #10 C8 #11 4 2 0 1.301 1.297 0.004 0.011 9.538 C8 #11 C9 #12 2 2 1 1.453 1.430 0.023 0.186 5.310 C8 #11 H9 #23 2 5 0 1.087 1.083 0.004 0.005 5.170 C9 #12 C10 #13 2 2 0 1.343 1.333 0.010 0.073 9.505 C9 #12 C11 #14 2 1 0 1.506 1.482 0.024 0.181 4.539 C10 #13 H10 #24 2 5 0 1.086 1.083 0.003 0.003 5.170 C10 #13 H11 #25 2 5 0 1.086 1.083 0.003 0.003 5.170 C11 #14 H12 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #14 H13 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #14 H14 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 2.0623 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 H1 1 6 21 0 105.974 106.503 -0.529 0.005 0.793 C3 O2 #2 C4 22 6 22 3 62.874 58.680 4.194 0.091 0.242 C5 O3 #3 H2 1 6 21 0 106.895 106.503 0.392 0.003 0.793 C2 C1 #4 C6 1 2 1 0 117.129 118.043 -0.914 0.014 0.752 C2 C1 #4 C7 1 2 4 0 121.864 125.045 -3.181 0.188 0.828 C6 C1 #4 C7 1 2 4 0 120.977 125.045 -4.068 0.309 0.828 O1 C2 #5 C1 6 1 2 0 107.288 108.699 -1.411 0.047 1.074 O1 C2 #5 C3 6 1 22 0 107.229 108.913 -1.684 0.081 1.287 O1 C2 #5 H3 6 1 5 0 107.295 108.577 -1.282 0.028 0.781 C1 C2 #5 C3 2 1 22 0 116.400 114.020 2.380 0.115 0.942 C1 C2 #5 H3 2 1 5 0 109.895 110.292 -0.397 0.002 0.632 C3 C2 #5 H3 22 1 5 0 108.350 110.380 -2.030 0.057 0.618 O2 C3 #6 C2 6 22 1 0 117.591 113.545 4.046 0.411 1.179 O2 C3 #6 C4 6 22 22 3 58.522 60.711 -2.189 0.022 0.205 O2 C3 #6 H4 6 22 5 0 118.686 117.836 0.850 0.011 0.683 C2 C3 #6 C4 1 22 22 0 117.390 118.246 -0.856 0.014 0.871 C2 C3 #6 H4 1 22 5 0 114.044 111.788 2.256 0.066 0.604 C4 C3 #6 H4 22 22 5 0 119.723 117.875 1.848 0.043 0.583 O2 C4 #7 C3 6 22 22 3 58.603 60.711 -2.108 0.020 0.205 O2 C4 #7 C5 6 22 1 0 116.718 113.545 3.173 0.254 1.179 O2 C4 #7 H5 6 22 5 0 119.249 117.836 1.413 0.030 0.683 C3 C4 #7 C5 22 22 1 0 117.098 118.246 -1.148 0.025 0.871 C3 C4 #7 H5 22 22 5 0 119.357 117.875 1.482 0.028 0.583 C5 C4 #7 H5 1 22 5 0 114.595 111.788 2.807 0.102 0.604 O3 C5 #8 C4 6 1 22 0 107.532 108.913 -1.381 0.054 1.287 O3 C5 #8 C6 6 1 1 0 109.223 108.133 1.090 0.026 0.992 O3 C5 #8 H6 6 1 5 0 107.875 108.577 -0.702 0.008 0.781 C4 C5 #8 C6 22 1 1 0 112.501 110.125 2.376 0.122 1.001 C4 C5 #8 H6 22 1 5 0 109.602 110.380 -0.778 0.008 0.618 C6 C5 #8 H6 1 1 5 0 109.972 110.549 -0.577 0.005 0.636 C1 C6 #9 C5 2 1 1 0 114.002 109.445 4.557 0.324 0.736 C1 C6 #9 H7 2 1 5 0 108.896 110.292 -1.396 0.027 0.632 C1 C6 #9 H8 2 1 5 0 108.115 110.292 -2.177 0.067 0.632 C5 C6 #9 H7 1 1 5 0 108.992 110.549 -1.557 0.034 0.636 C5 C6 #9 H8 1 1 5 0 109.172 110.549 -1.377 0.027 0.636 H7 C6 #9 H8 5 1 5 0 107.465 108.836 -1.371 0.021 0.516 C1 C7 #10 C8 2 4 2 0 179.859 180.000 -0.141 0.000 0.442 C7 C8 #11 C9 4 2 2 1 123.716 121.053 2.663 0.138 0.902 C7 C8 #11 H9 4 2 5 0 118.090 121.000 -2.910 0.109 0.573 C9 C8 #11 H9 2 2 5 1 118.194 118.442 -0.248 0.001 0.463 C8 C9 #12 C10 2 2 2 1 120.132 121.550 -1.418 0.033 0.747 C8 C9 #12 C11 2 2 1 1 118.889 116.929 1.960 0.057 0.684 C10 C9 #12 C11 2 2 1 0 120.979 122.141 -1.162 0.020 0.672 C9 C10 #13 H10 2 2 5 0 122.142 121.004 1.138 0.015 0.535 C9 C10 #13 H11 2 2 5 0 121.357 121.004 0.353 0.001 0.535 H10 C10 #13 H11 5 2 5 0 116.500 119.523 -3.023 0.075 0.365 C9 C11 #14 H12 2 1 5 0 110.785 110.292 0.493 0.003 0.632 C9 C11 #14 H13 2 1 5 0 110.811 110.292 0.519 0.004 0.632 C9 C11 #14 H14 2 1 5 0 111.840 110.292 1.548 0.033 0.632 H12 C11 #14 H13 5 1 5 0 108.809 108.836 -0.027 0.000 0.516 H12 C11 #14 H14 5 1 5 0 107.219 108.836 -1.617 0.030 0.516 H13 C11 #14 H14 5 1 5 0 107.218 108.836 -1.618 0.030 0.516 TOTAL ANGLE STRAIN ENERGY = 3.2379 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 H1 1 6 21 0 105.974 -0.529 0.012 -0.004 0.256 H1 O1 #1 C2 21 6 1 0 105.974 -0.529 0.006 -0.001 0.143 C3 O2 #2 C4 22 6 22 5 62.874 4.194 0.004 0.013 0.300 C4 O2 #2 C3 22 6 22 5 62.874 4.194 0.003 0.009 0.300 C5 O3 #3 H2 1 6 21 0 106.895 0.392 0.015 0.004 0.256 H2 O3 #3 C5 21 6 1 0 106.895 0.392 0.003 0.000 0.143 C2 C1 #4 C6 1 2 1 0 117.129 -0.914 0.037 -0.021 0.250 C6 C1 #4 C2 1 2 1 0 117.129 -0.914 0.038 -0.022 0.250 C2 C1 #4 C7 1 2 4 0 121.864 -3.181 0.037 -0.088 0.300 C7 C1 #4 C2 4 2 1 0 121.864 -3.181 0.011 -0.025 0.300 C6 C1 #4 C7 1 2 4 0 120.977 -4.068 0.038 -0.117 0.300 C7 C1 #4 C6 4 2 1 0 120.977 -4.068 0.011 -0.032 0.300 O1 C2 #5 C1 6 1 2 0 107.288 -1.411 0.012 -0.017 0.387 C1 C2 #5 O1 2 1 6 0 107.288 -1.411 0.037 -0.024 0.183 O1 C2 #5 C3 6 1 22 0 107.229 -1.684 0.012 -0.016 0.300 C3 C2 #5 O1 22 1 6 0 107.229 -1.684 0.020 -0.026 0.300 O1 C2 #5 H3 6 1 5 0 107.295 -1.282 0.012 -0.017 0.436 H3 C2 #5 O1 5 1 6 0 107.295 -1.282 0.003 0.000 0.013 C1 C2 #5 C3 2 1 22 0 116.400 2.380 0.037 0.066 0.300 C3 C2 #5 C1 22 1 2 0 116.400 2.380 0.020 0.037 0.300 C1 C2 #5 H3 2 1 5 0 109.895 -0.397 0.037 -0.009 0.234 H3 C2 #5 C1 5 1 2 0 109.895 -0.397 0.003 0.000 0.088 C3 C2 #5 H3 22 1 5 0 108.350 -2.030 0.020 -0.028 0.267 H3 C2 #5 C3 5 1 22 0 108.350 -2.030 0.003 -0.001 0.055 O2 C3 #6 C2 6 22 1 0 117.591 4.046 0.004 0.013 0.300 C2 C3 #6 O2 1 22 6 0 117.591 4.046 0.020 0.062 0.300 O2 C3 #6 C4 6 22 22 5 58.522 -2.189 0.004 -0.007 0.300 C4 C3 #6 O2 22 22 6 5 58.522 -2.189 -0.001 0.001 0.300 O2 C3 #6 H4 6 22 5 0 118.686 0.850 0.004 0.003 0.300 H4 C3 #6 O2 5 22 6 0 118.686 0.850 -0.002 0.000 0.100 C2 C3 #6 C4 1 22 22 0 117.390 -0.856 0.020 -0.009 0.199 C4 C3 #6 C2 22 22 1 0 117.390 -0.856 -0.001 0.000 0.039 C2 C3 #6 H4 1 22 5 0 114.044 2.256 0.020 0.008 0.067 H4 C3 #6 C2 5 22 1 0 114.044 2.256 -0.002 -0.002 0.174 C4 C3 #6 H4 22 22 5 0 119.723 1.848 -0.001 0.000 0.108 H4 C3 #6 C4 5 22 22 0 119.723 1.848 -0.002 -0.001 0.181 O2 C4 #7 C3 6 22 22 5 58.603 -2.108 0.003 -0.005 0.300 C3 C4 #7 O2 22 22 6 5 58.603 -2.108 -0.001 0.001 0.300 O2 C4 #7 C5 6 22 1 0 116.718 3.173 0.003 0.007 0.300 C5 C4 #7 O2 1 22 6 0 116.718 3.173 0.015 0.036 0.300 O2 C4 #7 H5 6 22 5 0 119.249 1.413 0.003 0.003 0.300 H5 C4 #7 O2 5 22 6 0 119.249 1.413 -0.002 -0.001 0.100 C3 C4 #7 C5 22 22 1 0 117.098 -1.148 -0.001 0.000 0.039 C5 C4 #7 C3 1 22 22 0 117.098 -1.148 0.015 -0.009 0.199 C3 C4 #7 H5 22 22 5 0 119.357 1.482 -0.001 0.000 0.108 H5 C4 #7 C3 5 22 22 0 119.357 1.482 -0.002 -0.001 0.181 C5 C4 #7 H5 1 22 5 0 114.595 2.807 0.015 0.007 0.067 H5 C4 #7 C5 5 22 1 0 114.595 2.807 -0.002 -0.003 0.174 O3 C5 #8 C4 6 1 22 0 107.532 -1.381 0.015 -0.015 0.300 C4 C5 #8 O3 22 1 6 0 107.532 -1.381 0.015 -0.015 0.300 O3 C5 #8 C6 6 1 1 0 109.223 1.090 0.015 0.017 0.417 C6 C5 #8 O3 1 1 6 0 109.223 1.090 0.032 0.015 0.173 O3 C5 #8 H6 6 1 5 0 107.875 -0.702 0.015 -0.011 0.436 H6 C5 #8 O3 5 1 6 0 107.875 -0.702 0.002 0.000 0.013 C4 C5 #8 C6 22 1 1 0 112.501 2.376 0.015 0.027 0.300 C6 C5 #8 C4 1 1 22 0 112.501 2.376 0.032 0.057 0.300 C4 C5 #8 H6 22 1 5 0 109.602 -0.778 0.015 -0.008 0.267 H6 C5 #8 C4 5 1 22 0 109.602 -0.778 0.002 0.000 0.055 C6 C5 #8 H6 1 1 5 0 109.972 -0.577 0.032 -0.010 0.227 H6 C5 #8 C6 5 1 1 0 109.972 -0.577 0.002 0.000 0.070 C1 C6 #9 C5 2 1 1 0 114.002 4.557 0.038 0.086 0.197 C5 C6 #9 C1 1 1 2 0 114.002 4.557 0.032 0.049 0.136 C1 C6 #9 H7 2 1 5 0 108.896 -1.396 0.038 -0.031 0.234 H7 C6 #9 C1 5 1 2 0 108.896 -1.396 0.005 -0.001 0.088 C1 C6 #9 H8 2 1 5 0 108.115 -2.177 0.038 -0.049 0.234 H8 C6 #9 C1 5 1 2 0 108.115 -2.177 0.005 -0.002 0.088 C5 C6 #9 H7 1 1 5 0 108.992 -1.557 0.032 -0.028 0.227 H7 C6 #9 C5 5 1 1 0 108.992 -1.557 0.005 -0.001 0.070 C5 C6 #9 H8 1 1 5 0 109.172 -1.377 0.032 -0.025 0.227 H8 C6 #9 C5 5 1 1 0 109.172 -1.377 0.005 -0.001 0.070 H7 C6 #9 H8 5 1 5 0 107.465 -1.371 0.005 -0.002 0.115 H8 C6 #9 H7 5 1 5 0 107.465 -1.371 0.005 -0.002 0.115 C7 C8 #11 C9 4 2 2 1 123.716 2.663 0.004 0.008 0.300 C9 C8 #11 C7 2 2 4 1 123.716 2.663 0.023 0.045 0.300 C7 C8 #11 H9 4 2 5 0 118.090 -2.910 0.004 -0.009 0.300 H9 C8 #11 C7 5 2 4 0 118.090 -2.910 0.004 -0.003 0.100 C9 C8 #11 H9 2 2 5 1 118.194 -0.248 0.023 -0.004 0.267 H9 C8 #11 C9 5 2 2 1 118.194 -0.248 0.004 0.000 0.159 C8 C9 #12 C10 2 2 2 1 120.132 -1.418 0.023 -0.020 0.250 C10 C9 #12 C8 2 2 2 1 120.132 -1.418 0.010 -0.008 0.219 C8 C9 #12 C11 2 2 1 2 118.889 1.960 0.023 0.030 0.269 C11 C9 #12 C8 1 2 2 2 118.889 1.960 0.024 0.026 0.222 C10 C9 #12 C11 2 2 1 0 120.979 -1.162 0.010 -0.006 0.207 C11 C9 #12 C10 1 2 2 0 120.979 -1.162 0.024 -0.014 0.203 C9 C10 #13 H10 2 2 5 0 122.142 1.138 0.010 0.006 0.207 H10 C10 #13 C9 5 2 2 0 122.142 1.138 0.003 0.001 0.157 C9 C10 #13 H11 2 2 5 0 121.357 0.353 0.010 0.002 0.207 H11 C10 #13 C9 5 2 2 0 121.357 0.353 0.003 0.000 0.157 H10 C10 #13 H11 5 2 5 0 116.500 -3.023 0.003 -0.003 0.140 H11 C10 #13 H10 5 2 5 0 116.500 -3.023 0.003 -0.003 0.140 C9 C11 #14 H12 2 1 5 0 110.785 0.493 0.024 0.007 0.234 H12 C11 #14 C9 5 1 2 0 110.785 0.493 0.002 0.000 0.088 C9 C11 #14 H13 2 1 5 0 110.811 0.519 0.024 0.007 0.234 H13 C11 #14 C9 5 1 2 0 110.811 0.519 0.003 0.000 0.088 C9 C11 #14 H14 2 1 5 0 111.840 1.548 0.024 0.022 0.234 H14 C11 #14 C9 5 1 2 0 111.840 1.548 0.003 0.001 0.088 H12 C11 #14 H13 5 1 5 0 108.809 -0.027 0.002 0.000 0.115 H13 C11 #14 H12 5 1 5 0 108.809 -0.027 0.003 0.000 0.115 H12 C11 #14 H14 5 1 5 0 107.219 -1.617 0.002 -0.001 0.115 H14 C11 #14 H12 5 1 5 0 107.219 -1.617 0.003 -0.001 0.115 H13 C11 #14 H14 5 1 5 0 107.218 -1.618 0.003 -0.001 0.115 H14 C11 #14 H13 5 1 5 0 107.218 -1.618 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0889 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #10 1 2 1 4 -1.694 0.001 0.020 C2 C1 C7 C6 #9 1 2 4 1 1.775 0.001 0.020 C6 C1 C7 C2 #5 1 2 4 1 -1.758 0.001 0.020 C7 C8 C9 H9 #23 4 2 2 5 -0.255 0.000 0.020 C7 C8 H9 C9 #12 4 2 5 2 0.240 0.000 0.020 C9 C8 H9 C7 #10 2 2 5 4 -0.240 0.000 0.020 C8 C9 C10 C11 #14 2 2 2 1 0.138 0.000 0.027 C8 C9 C11 C10 #13 2 2 1 2 -0.136 0.000 0.027 C10 C9 C11 C8 #11 2 2 1 2 0.139 0.000 0.027 C9 C10 H10 H11 #25 2 2 5 5 0.096 0.000 0.006 C9 C10 H11 H10 #24 2 2 5 5 -0.096 0.000 0.006 H10 C10 H11 C9 #12 5 2 5 2 0.091 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0041 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #5 C1 #4 C6 6 1 2 1 0 95.918 0.110 -0.467 0.000 0.490 O1 C2 #5 C1 #4 C7 6 1 2 4 0 -86.076 0.000 0.000 0.000 0.000 O1 C2 #5 C3 #6 O2 6 1 22 6 0 -152.539 0.102 0.000 0.000 0.236 O1 C2 #5 C3 #6 C4 6 1 22 22 0 -85.667 0.091 0.000 0.000 0.236 O1 C2 #5 C3 #6 H4 6 1 22 5 0 61.751 0.000 0.000 0.000 0.236 O2 C3 #6 C2 #5 C1 6 22 1 2 0 -32.452 0.103 0.000 0.000 0.236 O2 C3 #6 C2 #5 H3 6 22 1 5 0 91.944 0.130 0.000 0.000 0.236 O2 C3 #6 C4 #7 C5 6 22 22 1 0 106.223 0.207 0.000 0.000 0.236 O2 C3 #6 C4 #7 H5 6 22 22 5 0 -108.268 0.214 0.000 0.000 0.236 O2 C4 #7 C3 #6 C2 6 22 22 1 0 -107.122 0.210 0.000 0.000 0.236 O2 C4 #7 C3 #6 H4 6 22 22 5 0 107.370 0.211 0.000 0.000 0.236 O2 C4 #7 C5 #8 O3 6 22 1 6 0 145.660 0.145 0.000 0.000 0.236 O2 C4 #7 C5 #8 C6 6 22 1 1 0 25.355 0.146 0.000 0.000 0.236 O2 C4 #7 C5 #8 H6 6 22 1 5 0 -97.327 0.162 0.000 0.000 0.236 O3 C5 #8 C4 #7 C3 6 1 22 22 0 79.088 0.054 0.000 0.000 0.236 O3 C5 #8 C4 #7 H5 6 1 22 5 0 -68.037 0.010 0.000 0.000 0.236 O3 C5 #8 C6 #9 C1 6 1 1 2 0 -68.832 0.016 0.000 0.000 0.300 O3 C5 #8 C6 #9 H7 6 1 1 5 0 53.049 0.170 -0.654 1.072 0.279 O3 C5 #8 C6 #9 H8 6 1 1 5 0 170.160 0.045 -0.654 1.072 0.279 C1 C2 #5 O1 #1 H1 2 1 6 21 0 -61.020 0.428 0.102 0.460 -0.128 C1 C2 #5 C3 #6 C4 2 1 22 22 0 34.419 0.091 0.000 0.000 0.236 C1 C2 #5 C3 #6 H4 2 1 22 5 0 -178.163 0.001 0.000 0.000 0.236 C1 C6 #9 C5 #8 C4 2 1 1 22 0 50.492 0.018 0.000 0.000 0.300 C1 C6 #9 C5 #8 H6 2 1 1 5 0 172.966 0.000 0.321 -0.411 0.144 C2 C1 #4 C6 #9 C5 1 2 1 1 0 -17.813 0.662 0.419 0.296 0.282 C2 C1 #4 C6 #9 H7 1 2 1 5 0 -139.748 0.089 0.000 -0.184 0.220 C2 C1 #4 C6 #9 H8 1 2 1 5 0 103.781 0.009 0.000 -0.184 0.220 C2 C3 #6 O2 #2 C4 1 22 6 22 0 106.779 0.192 0.000 0.000 0.217 C2 C3 #6 C4 #7 C5 1 22 22 1 0 -0.899 0.236 0.000 0.000 0.236 C2 C3 #6 C4 #7 H5 1 22 22 5 0 144.610 0.151 0.000 0.000 0.236 C3 O2 #2 C4 #7 C5 22 6 22 1 0 -106.872 0.192 0.000 0.000 0.217 C3 O2 #2 C4 #7 H5 22 6 22 5 0 108.451 0.198 0.000 0.000 0.217 C3 C2 #5 O1 #1 H1 22 1 6 21 0 64.717 0.003 0.000 0.000 0.200 C3 C2 #5 C1 #4 C6 22 1 2 1 0 -24.136 0.000 0.000 0.000 0.000 C3 C2 #5 C1 #4 C7 22 1 2 4 0 153.870 0.000 0.000 0.000 0.000 C3 C4 #7 C5 #8 C6 22 22 1 1 0 -41.217 0.053 0.000 0.000 0.236 C3 C4 #7 C5 #8 H6 22 22 1 5 0 -163.899 0.040 0.000 0.000 0.236 C4 O2 #2 C3 #6 H4 22 6 22 5 0 -109.128 0.200 0.000 0.000 0.217 C4 C3 #6 C2 #5 H3 22 22 1 5 0 158.815 0.065 0.000 0.000 0.236 C4 C5 #8 O3 #3 H2 22 1 6 21 0 173.975 0.005 0.000 0.000 0.200 C4 C5 #8 C6 #9 H7 22 1 1 5 0 172.374 0.012 0.000 0.000 0.300 C4 C5 #8 C6 #9 H8 22 1 1 5 0 -70.515 0.022 0.000 0.000 0.300 C5 C4 #7 C3 #6 H4 1 22 22 5 0 -146.407 0.140 0.000 0.000 0.236 C5 C6 #9 C1 #4 C7 1 1 2 4 0 164.162 0.000 0.000 0.000 0.000 C6 C1 #4 C2 #5 H3 1 2 1 5 0 -147.738 0.071 0.000 -0.184 0.220 C6 C5 #8 O3 #3 H2 1 1 6 21 0 -63.667 0.219 0.000 0.270 0.237 C6 C5 #8 C4 #7 H5 1 1 22 5 0 171.658 0.011 0.000 0.000 0.236 C7 C1 #4 C2 #5 H3 4 2 1 5 0 30.268 0.000 0.000 0.000 0.000 C7 C1 #4 C6 #9 H7 4 2 1 5 0 42.228 0.000 0.000 0.000 0.000 C7 C1 #4 C6 #9 H8 4 2 1 5 0 -74.243 0.000 0.000 0.000 0.000 C7 C8 #11 C9 #12 C10 4 2 2 2 1 -179.714 0.000 0.000 1.800 0.000 C7 C8 #11 C9 #12 C11 4 2 2 1 1 0.443 0.000 0.000 1.800 0.000 C8 C9 #12 C10 #13 H10 2 2 2 5 0 0.024 0.000 0.000 12.000 0.000 C8 C9 #12 C10 #13 H11 2 2 2 5 0 -179.863 0.000 0.000 12.000 0.000 C8 C9 #12 C11 #14 H12 2 2 1 5 2 -60.860 0.000 0.000 0.000 0.055 C8 C9 #12 C11 #14 H13 2 2 1 5 2 60.017 0.000 0.000 0.000 0.055 C8 C9 #12 C11 #14 H14 2 2 1 5 2 179.587 0.000 0.000 0.000 0.055 C10 C9 #12 C8 #11 H9 2 2 2 5 1 0.575 -0.553 0.317 1.421 -0.870 C10 C9 #12 C11 #14 H12 2 2 1 5 0 119.299 -0.719 0.501 -0.410 -0.535 C10 C9 #12 C11 #14 H13 2 2 1 5 0 -119.825 -0.718 0.501 -0.410 -0.535 C10 C9 #12 C11 #14 H14 2 2 1 5 0 -0.255 -0.034 0.501 -0.410 -0.535 C11 C9 #12 C8 #11 H9 1 2 2 5 1 -179.268 0.000 0.412 2.120 0.269 C11 C9 #12 C10 #13 H10 1 2 2 5 0 179.863 0.000 0.000 12.000 0.000 C11 C9 #12 C10 #13 H11 1 2 2 5 0 -0.024 0.000 0.000 12.000 0.000 H1 O1 #1 C2 #5 H3 21 6 1 5 0 -179.067 0.000 0.596 -0.276 0.346 H2 O3 #3 C5 #8 H6 21 6 1 5 0 55.839 0.280 0.596 -0.276 0.346 H3 C2 #5 C3 #6 H4 5 1 22 5 0 -53.767 0.006 0.000 0.000 0.236 H4 C3 #6 C4 #7 H5 5 22 22 5 0 -0.898 0.236 0.000 0.000 0.236 H5 C4 #7 C5 #8 H6 5 22 1 5 0 48.976 0.019 0.000 0.000 0.236 H6 C5 #8 C6 #9 H7 5 1 1 5 0 -65.152 -0.934 0.284 -1.386 0.314 H6 C5 #8 C6 #9 H8 5 1 1 5 0 51.958 -0.616 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 2.2037 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 18.465 17.065 42.488 -25.423 2.487 -1.087 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.646 -0.074 0.056 -0.130 13.563 3.558 0.076 O3 #3 O1 #1 2.943 0.238 0.762 -0.523 51.300 3.558 0.076 O3 #3 O2 #2 3.610 -0.075 0.063 -0.139 13.698 3.558 0.076 C1 #4 O2 #2 2.938 1.036 1.868 -0.832 5.215 3.936 0.063 C1 #4 O3 #3 3.052 0.612 1.263 -0.651 11.540 3.936 0.063 C2 #5 O3 #3 3.170 0.144 0.565 -0.420 -35.991 3.771 0.068 C3 #6 O3 #3 3.126 0.234 0.711 -0.476 2.506 3.799 0.067 C4 #7 O1 #1 3.194 0.142 0.557 -0.415 2.454 3.799 0.067 C4 #7 C1 #4 2.976 1.547 2.603 -1.055 0.818 4.095 0.067 C5 #8 O1 #1 3.308 0.025 0.343 -0.319 -25.217 3.771 0.068 C5 #8 C2 #5 2.872 1.503 2.548 -1.045 16.406 3.938 0.068 C6 #9 O1 #1 3.321 0.017 0.327 -0.311 -6.942 3.771 0.068 C6 #9 O2 #2 2.799 1.210 2.146 -0.935 -3.576 3.771 0.068 C6 #9 C3 #6 2.935 1.235 2.178 -0.944 -0.542 3.961 0.068 C7 #10 O1 #1 3.135 0.362 0.895 -0.533 6.912 3.909 0.064 C7 #10 O2 #2 4.074 -0.060 0.037 -0.097 3.098 3.909 0.064 C7 #10 O3 #3 4.147 -0.057 0.030 -0.086 6.995 3.909 0.064 C7 #10 C3 #6 3.742 -0.039 0.194 -0.234 0.401 4.073 0.067 C7 #10 C4 #7 4.275 -0.062 0.036 -0.098 0.469 4.073 0.067 C7 #10 C5 #8 3.771 -0.048 0.166 -0.214 -3.178 4.053 0.067 C8 #11 O1 #1 4.168 -0.056 0.030 -0.086 4.550 3.936 0.063 C8 #11 C2 #5 3.645 -0.009 0.266 -0.275 -2.940 4.075 0.067 C8 #11 C6 #9 3.634 -0.004 0.277 -0.281 -0.794 4.075 0.067 C9 #12 C1 #4 3.623 0.059 0.410 -0.351 1.981 4.193 0.068 C9 #12 C6 #9 4.372 -0.057 0.027 -0.084 -1.434 4.075 0.067 C10 #13 C7 #10 3.627 0.045 0.383 -0.338 2.642 4.174 0.068 C11 #14 C1 #4 3.729 -0.035 0.202 -0.237 -2.567 4.075 0.067 C11 #14 C6 #9 4.119 -0.063 0.038 -0.101 1.521 3.938 0.068 C11 #14 C7 #10 2.912 1.766 2.899 -1.133 -1.511 4.053 0.067 H1 #15 O3 #3 2.055 0.051 0.175 -0.124 -42.905 2.469 0.019 H1 #15 C1 #4 2.508 0.609 1.060 -0.451 -8.231 3.403 0.031 H1 #15 C3 #6 2.528 0.381 0.748 -0.368 -1.816 3.299 0.033 H1 #15 C4 #7 2.875 0.019 0.179 -0.160 -2.134 3.299 0.033 H1 #15 C5 #8 2.722 0.093 0.313 -0.220 17.967 3.276 0.033 H1 #15 C6 #9 3.014 -0.020 0.094 -0.114 5.992 3.276 0.033 H1 #15 C7 #10 3.428 -0.031 0.027 -0.058 -4.965 3.384 0.032 H2 #16 C1 #4 3.399 -0.031 0.032 -0.063 -8.141 3.403 0.031 H2 #16 C4 #7 3.201 -0.032 0.048 -0.080 -1.440 3.299 0.033 H2 #16 C6 #9 2.592 0.236 0.537 -0.302 5.210 3.276 0.033 H2 #16 H1 #15 2.694 -0.021 0.015 -0.035 19.364 2.614 0.022 H3 #17 O2 #2 3.018 -0.014 0.118 -0.133 0.000 3.325 0.035 H3 #17 C4 #7 3.445 -0.024 0.054 -0.078 0.000 3.633 0.027 H3 #17 C6 #9 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H3 #17 C7 #10 2.643 0.855 1.346 -0.491 0.000 3.763 0.025 H3 #17 C8 #11 3.564 -0.020 0.054 -0.074 0.000 3.793 0.025 H3 #17 H1 #15 2.837 -0.021 0.017 -0.038 0.000 2.792 0.021 H4 #18 O1 #1 2.676 0.188 0.477 -0.289 -6.212 3.325 0.035 H4 #18 C1 #4 3.516 -0.017 0.064 -0.081 -1.477 3.793 0.025 H4 #18 C5 #8 3.481 -0.027 0.043 -0.070 2.645 3.599 0.028 H4 #18 H3 #17 2.465 0.062 0.207 -0.145 0.000 2.970 0.022 H5 #19 O3 #3 2.735 0.124 0.375 -0.251 -6.081 3.325 0.035 H5 #19 C1 #4 4.026 -0.022 0.011 -0.033 -1.722 3.793 0.025 H5 #19 C2 #5 3.479 -0.027 0.043 -0.070 3.621 3.599 0.028 H5 #19 C6 #9 3.490 -0.027 0.041 -0.069 0.972 3.599 0.028 H5 #19 H4 #18 2.564 0.020 0.132 -0.112 0.953 2.970 0.022 H6 #20 O2 #2 3.057 -0.021 0.101 -0.122 0.000 3.325 0.035 H6 #20 C1 #4 3.498 -0.015 0.068 -0.083 0.000 3.793 0.025 H6 #20 C3 #6 3.461 -0.025 0.051 -0.075 0.000 3.633 0.027 H6 #20 H2 #16 2.253 0.108 0.278 -0.170 0.000 2.792 0.021 H6 #20 H5 #19 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H7 #21 O3 #3 2.613 0.281 0.618 -0.337 0.000 3.325 0.035 H7 #21 C2 #5 3.412 -0.024 0.055 -0.079 0.000 3.599 0.028 H7 #21 C4 #7 3.455 -0.024 0.052 -0.076 0.000 3.633 0.027 H7 #21 C7 #10 2.666 0.777 1.242 -0.465 0.000 3.763 0.025 H7 #21 C8 #11 3.606 -0.022 0.047 -0.068 0.000 3.793 0.025 H7 #21 H2 #16 2.361 0.038 0.164 -0.126 0.000 2.792 0.021 H7 #21 H6 #20 2.529 0.032 0.155 -0.123 0.000 2.970 0.022 H8 #22 O2 #2 2.687 0.176 0.457 -0.282 0.000 3.325 0.035 H8 #22 O3 #3 3.361 -0.035 0.031 -0.066 0.000 3.325 0.035 H8 #22 C2 #5 3.180 0.005 0.130 -0.126 0.000 3.599 0.028 H8 #22 C3 #6 3.305 -0.012 0.090 -0.102 0.000 3.633 0.027 H8 #22 C4 #7 2.854 0.220 0.483 -0.263 0.000 3.633 0.027 H8 #22 C7 #10 2.852 0.339 0.641 -0.302 0.000 3.763 0.025 H8 #22 C8 #11 3.886 -0.024 0.018 -0.042 0.000 3.793 0.025 H8 #22 C11 #14 3.651 -0.028 0.023 -0.051 0.000 3.599 0.028 H8 #22 H6 #20 2.448 0.073 0.224 -0.152 0.000 2.970 0.022 H9 #23 C1 #4 3.263 0.025 0.156 -0.131 -2.384 3.793 0.025 H9 #23 C10 #13 2.648 0.894 1.394 -0.500 -4.154 3.793 0.025 H9 #23 C11 #14 3.527 -0.028 0.036 -0.064 1.444 3.599 0.028 H10 #24 C7 #10 3.971 -0.023 0.013 -0.035 -1.610 3.763 0.025 H10 #24 C8 #11 2.672 0.812 1.284 -0.473 -1.167 3.793 0.025 H10 #24 C11 #14 3.487 -0.027 0.042 -0.069 1.460 3.599 0.028 H10 #24 H9 #23 2.433 0.083 0.241 -0.158 3.010 2.970 0.022 H11 #25 C8 #11 3.424 -0.008 0.088 -0.096 -0.914 3.793 0.025 H11 #25 C11 #14 2.708 0.418 0.772 -0.354 1.872 3.599 0.028 H12 #26 C1 #4 3.504 -0.016 0.066 -0.082 0.000 3.793 0.025 H12 #26 C6 #9 3.498 -0.027 0.040 -0.068 0.000 3.599 0.028 H12 #26 C7 #10 2.915 0.249 0.512 -0.263 0.000 3.763 0.025 H12 #26 C8 #11 2.853 0.368 0.679 -0.311 0.000 3.793 0.025 H12 #26 C10 #13 3.197 0.049 0.198 -0.149 0.000 3.793 0.025 H12 #26 H8 #22 2.952 -0.022 0.023 -0.045 0.000 2.970 0.022 H13 #27 C1 #4 3.499 -0.016 0.068 -0.083 0.000 3.793 0.025 H13 #27 C7 #10 2.909 0.256 0.522 -0.266 0.000 3.763 0.025 H13 #27 C8 #11 2.848 0.378 0.692 -0.314 0.000 3.793 0.025 H13 #27 C10 #13 3.200 0.048 0.196 -0.148 0.000 3.793 0.025 H14 #28 C7 #10 3.991 -0.022 0.012 -0.034 0.000 3.763 0.025 H14 #28 C8 #11 3.476 -0.013 0.073 -0.087 0.000 3.793 0.025 H14 #28 C10 #13 2.609 1.047 1.597 -0.550 0.000 3.793 0.025 H14 #28 H11 #25 2.370 0.134 0.320 -0.187 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS(IMIDAZOL-2-YL)PHOSPHINIC ACID HEMIHYDRATE 981051417 New Structure Name/Conformational Index: JAWZEM RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO2 O1 #2 O2P O2 #3 O2P N1 #4 NPYL N2 #5 N5B N3 #6 NPYL N4 #7 N5B C1 #8 C5A C2 #9 C5A C3 #10 C5B C4 #11 C5A C5 #12 C5B C6 #13 C5A H1 #14 HC H2 #15 HC H3 #16 HPYL H4 #17 HC H5 #18 HC H6 #19 HPYL OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 32 O2 #3 32 N1 #4 39 N2 #5 66 N3 #6 39 N4 #7 66 C1 #8 63 C2 #9 63 C3 #10 64 C4 #11 63 C5 #12 64 C6 #13 63 H1 #14 5 H2 #15 5 H3 #16 23 H4 #17 5 H5 #18 5 H6 #19 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 -0.500 O2 #3 -0.500 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.284 O1 #2 -0.950 O2 #3 -0.950 N1 #4 0.033 N2 #5 -0.565 N3 #6 0.033 N4 #7 -0.565 C1 #8 -0.006 C2 #9 -0.302 C3 #10 0.077 C4 #11 -0.006 C5 #12 0.077 C6 #13 -0.302 H1 #14 0.150 H2 #15 0.150 H3 #16 0.270 H4 #17 0.150 H5 #18 0.150 H6 #19 0.270 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 99.41012 Bond Stretching 2.88650 Angle Bending 8.42751 Out-of-Plane Bending 0.00165 Stretch-Bend -2.67288 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00245 Total Torsion 0.00245 Nonbonded vdW Repulsion 6.39287 vdW Attraction -7.50239 Net vdW -1.10952 Electrostatic 91.87442 RMS gradient = 3.31E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 32 0 1.520 1.510 0.010 0.055 8.296 P1 #1 O2 #3 25 32 0 1.520 1.510 0.010 0.056 8.296 P1 #1 C1 #8 25 63 0 1.813 1.745 0.068 1.067 3.711 P1 #1 C4 #11 25 63 0 1.813 1.745 0.068 1.067 3.711 N1 #4 C1 #8 39 63 0 1.381 1.364 0.017 0.128 6.301 N1 #4 C2 #9 39 63 0 1.363 1.364 -0.001 0.001 6.301 N1 #4 H3 #16 39 23 0 1.012 1.012 0.000 0.000 7.112 N2 #5 C1 #8 66 63 0 1.331 1.313 0.018 0.183 8.326 N2 #5 C3 #10 66 64 0 1.370 1.369 0.001 0.001 4.456 N3 #6 C4 #11 39 63 0 1.381 1.364 0.017 0.128 6.301 N3 #6 C6 #13 39 63 0 1.363 1.364 -0.001 0.001 6.301 N3 #6 H6 #19 39 23 0 1.012 1.012 0.000 0.000 7.112 N4 #7 C4 #11 66 63 0 1.331 1.313 0.018 0.183 8.326 N4 #7 C5 #12 66 64 0 1.370 1.369 0.001 0.001 4.456 C2 #9 C3 #10 63 64 0 1.373 1.377 -0.004 0.008 7.118 C2 #9 H2 #15 63 5 0 1.079 1.080 -0.001 0.001 5.531 C3 #10 H1 #14 64 5 0 1.081 1.080 0.001 0.000 5.506 C5 #12 C6 #13 64 63 0 1.373 1.377 -0.004 0.008 7.118 C5 #12 H4 #17 64 5 0 1.081 1.080 0.001 0.000 5.506 C6 #13 H5 #18 63 5 0 1.079 1.080 -0.001 0.001 5.531 TOTAL BOND STRAIN ENERGY = 2.8865 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 32 0 120.970 122.857 -1.887 0.099 1.248 O1 P1 #1 C1 32 25 63 0 110.041 108.168 1.873 0.092 1.211 O1 P1 #1 C4 32 25 63 0 105.664 108.168 -2.504 0.169 1.211 O2 P1 #1 C1 32 25 63 0 105.664 108.168 -2.504 0.169 1.211 O2 P1 #1 C4 32 25 63 0 110.038 108.168 1.870 0.092 1.211 C1 P1 #1 C4 63 25 63 0 103.103 102.950 0.153 0.001 1.032 C1 N1 #4 C2 63 39 63 0 108.855 109.599 -0.744 0.014 1.152 C1 N1 #4 H3 63 39 23 0 121.560 127.770 -6.210 0.486 0.551 C2 N1 #4 H3 63 39 23 0 129.585 127.770 1.815 0.039 0.551 C1 N2 #5 C3 63 66 64 0 105.944 103.779 2.165 0.122 1.206 C4 N3 #6 C6 63 39 63 0 108.852 109.599 -0.747 0.014 1.152 C4 N3 #6 H6 63 39 23 0 121.565 127.770 -6.205 0.485 0.551 C6 N3 #6 H6 63 39 23 0 129.582 127.770 1.812 0.039 0.551 C4 N4 #7 C5 63 66 64 0 105.946 103.779 2.167 0.122 1.206 P1 C1 #8 N1 25 63 39 0 125.301 139.439 -14.138 2.874 0.597 P1 C1 #8 N2 25 63 66 0 125.319 122.699 2.620 0.115 0.776 N1 C1 #8 N2 39 63 66 0 109.377 110.865 -1.488 0.050 1.012 N1 C2 #9 C3 39 63 64 0 104.653 107.255 -2.602 0.123 0.813 N1 C2 #9 H2 39 63 5 0 122.411 121.127 1.284 0.022 0.617 C3 C2 #9 H2 64 63 5 0 132.936 131.721 1.215 0.019 0.577 N2 C3 #10 C2 66 64 63 0 111.171 111.621 -0.450 0.005 1.038 N2 C3 #10 H1 66 64 5 0 120.946 120.478 0.468 0.003 0.699 C2 C3 #10 H1 63 64 5 0 127.883 126.170 1.713 0.032 0.501 P1 C4 #11 N3 25 63 39 0 125.299 139.439 -14.140 2.875 0.597 P1 C4 #11 N4 25 63 66 0 125.319 122.699 2.620 0.115 0.776 N3 C4 #11 N4 39 63 66 0 109.379 110.865 -1.486 0.050 1.012 N4 C5 #12 C6 66 64 63 0 111.166 111.621 -0.455 0.005 1.038 N4 C5 #12 H4 66 64 5 0 120.945 120.478 0.467 0.003 0.699 C6 C5 #12 H4 63 64 5 0 127.889 126.170 1.719 0.032 0.501 N3 C6 #13 C5 39 63 64 0 104.656 107.255 -2.599 0.123 0.813 N3 C6 #13 H5 39 63 5 0 122.409 121.127 1.282 0.022 0.617 C5 C6 #13 H5 64 63 5 0 132.935 131.721 1.214 0.018 0.577 TOTAL ANGLE STRAIN ENERGY = 8.4275 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 32 0 120.970 -1.887 0.010 -0.014 0.300 O2 P1 #1 O1 32 25 32 0 120.970 -1.887 0.010 -0.014 0.300 O1 P1 #1 C1 32 25 63 0 110.041 1.873 0.010 0.014 0.300 C1 P1 #1 O1 63 25 32 0 110.041 1.873 0.068 0.095 0.300 O1 P1 #1 C4 32 25 63 0 105.664 -2.504 0.010 -0.018 0.300 C4 P1 #1 O1 63 25 32 0 105.664 -2.504 0.068 -0.127 0.300 O2 P1 #1 C1 32 25 63 0 105.664 -2.504 0.010 -0.018 0.300 C1 P1 #1 O2 63 25 32 0 105.664 -2.504 0.068 -0.127 0.300 O2 P1 #1 C4 32 25 63 0 110.038 1.870 0.010 0.014 0.300 C4 P1 #1 O2 63 25 32 0 110.038 1.870 0.068 0.095 0.300 C1 P1 #1 C4 63 25 63 0 103.103 0.153 0.068 0.008 0.300 C4 P1 #1 C1 63 25 63 0 103.103 0.153 0.068 0.008 0.300 C1 N1 #4 C2 63 39 63 0 108.855 -0.744 0.017 -0.015 0.469 C2 N1 #4 C1 63 39 63 0 108.855 -0.744 -0.001 0.001 0.469 C1 N1 #4 H3 63 39 23 0 121.560 -6.210 0.017 -0.113 0.422 H3 N1 #4 C1 23 39 63 0 121.560 -6.210 0.000 0.000 -0.131 C2 N1 #4 H3 63 39 23 0 129.585 1.815 -0.001 -0.002 0.422 H3 N1 #4 C2 23 39 63 0 129.585 1.815 0.000 0.000 -0.131 C1 N2 #5 C3 63 66 64 0 105.944 2.165 0.018 0.021 0.213 C3 N2 #5 C1 64 66 63 0 105.944 2.165 0.001 -0.001 -0.173 C4 N3 #6 C6 63 39 63 0 108.852 -0.747 0.017 -0.015 0.469 C6 N3 #6 C4 63 39 63 0 108.852 -0.747 -0.001 0.001 0.469 C4 N3 #6 H6 63 39 23 0 121.565 -6.205 0.017 -0.112 0.422 H6 N3 #6 C4 23 39 63 0 121.565 -6.205 0.000 0.000 -0.131 C6 N3 #6 H6 63 39 23 0 129.582 1.812 -0.001 -0.002 0.422 H6 N3 #6 C6 23 39 63 0 129.582 1.812 0.000 0.000 -0.131 C4 N4 #7 C5 63 66 64 0 105.946 2.167 0.018 0.021 0.213 C5 N4 #7 C4 64 66 63 0 105.946 2.167 0.001 -0.001 -0.173 P1 C1 #8 N1 25 63 39 0 125.301 -14.138 0.068 -1.199 0.500 N1 C1 #8 P1 39 63 25 0 125.301 -14.138 0.017 -0.182 0.300 P1 C1 #8 N2 25 63 66 0 125.319 2.620 0.068 0.222 0.500 N2 C1 #8 P1 66 63 25 0 125.319 2.620 0.018 0.035 0.300 N1 C1 #8 N2 39 63 66 0 109.377 -1.488 0.017 -0.028 0.436 N2 C1 #8 N1 66 63 39 0 109.377 -1.488 0.018 -0.035 0.525 N1 C2 #9 C3 39 63 64 0 104.653 -2.602 -0.001 0.003 0.422 C3 C2 #9 N1 64 63 39 0 104.653 -2.602 -0.004 0.010 0.409 N1 C2 #9 H2 39 63 5 0 122.411 1.284 -0.001 -0.002 0.654 H2 C2 #9 N1 5 63 39 0 122.411 1.284 -0.001 0.000 0.009 C3 C2 #9 H2 64 63 5 0 132.936 1.215 -0.004 -0.004 0.370 H2 C2 #9 C3 5 63 64 0 132.936 1.215 -0.001 0.000 0.055 N2 C3 #10 C2 66 64 63 0 111.171 -0.450 0.001 0.000 0.078 C2 C3 #10 N2 63 64 66 0 111.171 -0.450 -0.004 0.001 0.171 N2 C3 #10 H1 66 64 5 0 120.946 0.468 0.001 0.001 0.452 H1 C3 #10 N2 5 64 66 0 120.946 0.468 0.001 0.000 0.113 C2 C3 #10 H1 63 64 5 0 127.883 1.713 -0.004 -0.006 0.345 H1 C3 #10 C2 5 64 63 0 127.883 1.713 0.001 0.000 0.086 P1 C4 #11 N3 25 63 39 0 125.299 -14.140 0.068 -1.200 0.500 N3 C4 #11 P1 39 63 25 0 125.299 -14.140 0.017 -0.182 0.300 P1 C4 #11 N4 25 63 66 0 125.319 2.620 0.068 0.222 0.500 N4 C4 #11 P1 66 63 25 0 125.319 2.620 0.018 0.035 0.300 N3 C4 #11 N4 39 63 66 0 109.379 -1.486 0.017 -0.028 0.436 N4 C4 #11 N3 66 63 39 0 109.379 -1.486 0.018 -0.035 0.525 N4 C5 #12 C6 66 64 63 0 111.166 -0.455 0.001 0.000 0.078 C6 C5 #12 N4 63 64 66 0 111.166 -0.455 -0.004 0.001 0.171 N4 C5 #12 H4 66 64 5 0 120.945 0.467 0.001 0.001 0.452 H4 C5 #12 N4 5 64 66 0 120.945 0.467 0.001 0.000 0.113 C6 C5 #12 H4 63 64 5 0 127.889 1.719 -0.004 -0.006 0.345 H4 C5 #12 C6 5 64 63 0 127.889 1.719 0.001 0.000 0.086 N3 C6 #13 C5 39 63 64 0 104.656 -2.599 -0.001 0.003 0.422 C5 C6 #13 N3 64 63 39 0 104.656 -2.599 -0.004 0.010 0.409 N3 C6 #13 H5 39 63 5 0 122.409 1.282 -0.001 -0.002 0.654 H5 C6 #13 N3 5 63 39 0 122.409 1.282 -0.001 0.000 0.009 C5 C6 #13 H5 64 63 5 0 132.935 1.214 -0.004 -0.004 0.370 H5 C6 #13 C5 5 63 64 0 132.935 1.214 -0.001 0.000 0.055 TOTAL STRETCH-BEND STRAIN ENERGY = -2.6729 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 H3 #16 63 39 63 23 0.186 0.000 -0.014 C1 N1 H3 C2 #9 63 39 23 63 -0.207 0.000 -0.014 C2 N1 H3 C1 #8 63 39 23 63 0.229 0.000 -0.014 C4 N3 C6 H6 #19 63 39 63 23 0.185 0.000 -0.014 C4 N3 H6 C6 #13 63 39 23 63 -0.206 0.000 -0.014 C6 N3 H6 C4 #11 63 39 23 63 0.228 0.000 -0.014 P1 C1 N1 N2 #5 25 63 39 66 -0.533 0.000 0.050 P1 C1 N2 N1 #4 25 63 66 39 0.533 0.000 0.050 N1 C1 N2 P1 #1 39 63 66 25 -0.461 0.000 0.050 N1 C2 C3 H2 #15 39 63 64 5 0.063 0.000 0.019 N1 C2 H2 C3 #10 39 63 5 64 -0.072 0.000 0.019 C3 C2 H2 N1 #4 64 63 5 39 0.083 0.000 0.019 N2 C3 C2 H1 #14 66 64 63 5 -0.058 0.000 0.043 N2 C3 H1 C2 #9 66 64 5 63 0.063 0.000 0.043 C2 C3 H1 N2 #5 63 64 5 66 -0.068 0.000 0.043 P1 C4 N3 N4 #7 25 63 39 66 -0.526 0.000 0.050 P1 C4 N4 N3 #6 25 63 66 39 0.526 0.000 0.050 N3 C4 N4 P1 #1 39 63 66 25 -0.455 0.000 0.050 N4 C5 C6 H4 #17 66 64 63 5 -0.058 0.000 0.043 N4 C5 H4 C6 #13 66 64 5 63 0.063 0.000 0.043 C6 C5 H4 N4 #7 63 64 5 66 -0.068 0.000 0.043 N3 C6 C5 H5 #18 39 63 64 5 0.069 0.000 0.019 N3 C6 H5 C5 #12 39 63 5 64 -0.079 0.000 0.019 C5 C6 H5 N3 #6 64 63 5 39 0.092 0.000 0.019 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0016 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #8 N1 #4 C2 25 63 39 63 0 179.670 0.000 0.000 4.000 0.000 P1 C1 #8 N1 #4 H3 25 63 39 23 0 -0.111 0.000 0.000 4.000 0.000 P1 C1 #8 N2 #5 C3 25 63 66 64 0 -179.695 0.000 0.000 7.000 0.000 P1 C4 #11 N3 #6 C6 25 63 39 63 0 179.672 0.000 0.000 4.000 0.000 P1 C4 #11 N3 #6 H6 25 63 39 23 0 -0.110 0.000 0.000 4.000 0.000 P1 C4 #11 N4 #7 C5 25 63 66 64 0 -179.695 0.000 0.000 7.000 0.000 O1 P1 #1 C1 #8 N1 32 25 63 39 0 134.220 0.000 0.000 0.000 0.000 O1 P1 #1 C1 #8 N2 32 25 63 66 0 -46.434 0.000 0.000 0.000 0.000 O1 P1 #1 C4 #11 N3 32 25 63 39 0 2.061 0.000 0.000 0.000 0.000 O1 P1 #1 C4 #11 N4 32 25 63 66 0 -178.584 0.000 0.000 0.000 0.000 O2 P1 #1 C1 #8 N1 32 25 63 39 0 2.061 0.000 0.000 0.000 0.000 O2 P1 #1 C1 #8 N2 32 25 63 66 0 -178.592 0.000 0.000 0.000 0.000 O2 P1 #1 C4 #11 N3 32 25 63 39 0 134.217 0.000 0.000 0.000 0.000 O2 P1 #1 C4 #11 N4 32 25 63 66 0 -46.427 0.000 0.000 0.000 0.000 N1 C1 #8 P1 #1 C4 39 63 25 63 0 -113.447 0.000 0.000 0.000 0.000 N1 C1 #8 N2 #5 C3 39 63 66 64 0 -0.260 0.000 0.000 7.000 0.000 N1 C2 #9 C3 #10 N2 39 63 64 66 0 -0.057 0.000 0.000 7.000 0.000 N1 C2 #9 C3 #10 H1 39 63 64 5 0 -179.984 0.000 0.000 7.000 0.000 N2 C1 #8 P1 #1 C4 66 63 25 63 0 65.900 0.000 0.000 0.000 0.000 N2 C1 #8 N1 #4 C2 66 63 39 63 0 0.235 0.000 0.000 4.000 0.000 N2 C1 #8 N1 #4 H3 66 63 39 23 0 -179.546 0.000 0.000 4.000 0.000 N2 C3 #10 C2 #9 H2 66 64 63 5 0 179.857 0.000 0.000 7.000 0.000 N3 C4 #11 P1 #1 C1 39 63 25 63 0 -113.451 0.000 0.000 0.000 0.000 N3 C4 #11 N4 #7 C5 39 63 66 64 0 -0.252 0.000 0.000 7.000 0.000 N3 C6 #13 C5 #12 N4 39 63 64 66 0 -0.052 0.000 0.000 7.000 0.000 N3 C6 #13 C5 #12 H4 39 63 64 5 0 -179.979 0.000 0.000 7.000 0.000 N4 C4 #11 P1 #1 C1 66 63 25 63 0 65.904 0.000 0.000 0.000 0.000 N4 C4 #11 N3 #6 C6 66 63 39 63 0 0.230 0.000 0.000 4.000 0.000 N4 C4 #11 N3 #6 H6 66 63 39 23 0 -179.553 0.000 0.000 4.000 0.000 N4 C5 #12 C6 #13 H5 66 64 63 5 0 179.853 0.000 0.000 7.000 0.000 C1 N1 #4 C2 #9 C3 63 39 63 64 0 -0.104 0.000 0.000 4.000 0.000 C1 N1 #4 C2 #9 H2 63 39 63 5 0 179.970 0.000 0.000 4.000 0.000 C1 N2 #5 C3 #10 C2 63 66 64 63 0 0.199 0.000 0.000 7.000 0.000 C1 N2 #5 C3 #10 H1 63 66 64 5 0 -179.868 0.000 0.000 7.000 0.000 C3 C2 #9 N1 #4 H3 64 63 39 23 0 179.654 0.000 0.000 4.000 0.000 C4 N3 #6 C6 #13 C5 63 39 63 64 0 -0.104 0.000 0.000 4.000 0.000 C4 N3 #6 C6 #13 H5 63 39 63 5 0 179.978 0.000 0.000 4.000 0.000 C4 N4 #7 C5 #12 C6 63 66 64 63 0 0.191 0.000 0.000 7.000 0.000 C4 N4 #7 C5 #12 H4 63 66 64 5 0 -179.876 0.000 0.000 7.000 0.000 C5 C6 #13 N3 #6 H6 64 63 39 23 0 179.655 0.000 0.000 4.000 0.000 H1 C3 #10 C2 #9 H2 5 64 63 5 0 -0.070 0.000 0.000 7.000 0.000 H2 C2 #9 N1 #4 H3 5 63 39 23 0 -0.272 0.000 0.000 4.000 0.000 H4 C5 #12 C6 #13 H5 5 64 63 5 0 -0.074 0.000 0.000 7.000 0.000 H5 C6 #13 N3 #6 H6 5 63 39 23 0 -0.262 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0024 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 90.765 -1.110 6.393 -7.502 91.874 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 O1 #2 3.919 -0.069 0.051 -0.120 -1.979 3.823 0.071 N1 #4 O2 #3 3.040 0.465 1.091 -0.626 -2.542 3.823 0.071 N2 #5 O1 #2 3.272 -0.025 0.262 -0.287 40.260 3.620 0.074 N2 #5 O2 #3 3.931 -0.061 0.025 -0.086 33.599 3.620 0.074 N3 #6 O1 #2 3.040 0.466 1.092 -0.626 -2.542 3.823 0.071 N3 #6 O2 #3 3.919 -0.069 0.051 -0.120 -1.979 3.823 0.071 N3 #6 N2 #5 4.127 -0.058 0.026 -0.084 -1.492 3.823 0.069 N4 #7 O1 #2 3.931 -0.061 0.025 -0.086 33.600 3.620 0.074 N4 #7 O2 #3 3.272 -0.025 0.262 -0.287 40.260 3.620 0.074 N4 #7 N1 #4 4.127 -0.058 0.026 -0.084 -1.492 3.823 0.069 N4 #7 N2 #5 4.016 -0.054 0.019 -0.073 26.098 3.620 0.072 C1 #8 N3 #6 3.886 -0.060 0.134 -0.194 -0.012 4.095 0.069 C1 #8 N4 #7 3.419 0.054 0.379 -0.325 0.223 3.955 0.063 C2 #9 P1 #1 3.987 -0.125 0.128 -0.252 -23.889 3.995 0.125 C2 #9 O2 #3 4.388 -0.048 0.017 -0.065 21.438 3.955 0.064 C3 #10 P1 #1 3.926 -0.124 0.156 -0.279 6.209 3.995 0.125 C3 #10 O1 #2 4.531 -0.042 0.011 -0.053 -5.316 3.955 0.064 C4 #11 N1 #4 3.886 -0.060 0.134 -0.194 -0.012 4.095 0.069 C4 #11 N2 #5 3.419 0.054 0.379 -0.325 0.223 3.955 0.063 C4 #11 C2 #9 4.839 -0.042 0.010 -0.053 0.113 4.193 0.068 C4 #11 C3 #10 4.577 -0.055 0.022 -0.076 -0.030 4.193 0.068 C5 #12 P1 #1 3.926 -0.124 0.156 -0.279 6.209 3.995 0.125 C5 #12 O2 #3 4.531 -0.042 0.011 -0.053 -5.316 3.955 0.064 C5 #12 C1 #8 4.577 -0.055 0.022 -0.076 -0.030 4.193 0.068 C6 #13 P1 #1 3.987 -0.125 0.128 -0.252 -23.889 3.995 0.125 C6 #13 O1 #2 4.388 -0.048 0.017 -0.065 21.438 3.955 0.064 C6 #13 C1 #8 4.839 -0.042 0.010 -0.053 0.113 4.193 0.068 H1 #14 N1 #4 3.223 0.002 0.126 -0.124 0.379 3.633 0.028 H1 #14 C1 #8 3.182 0.055 0.209 -0.154 -0.064 3.793 0.025 H2 #15 N2 #5 3.324 -0.033 0.040 -0.073 -6.259 3.368 0.034 H2 #15 C1 #8 3.258 0.027 0.159 -0.132 -0.062 3.793 0.025 H2 #15 H1 #14 2.772 -0.016 0.051 -0.068 1.985 2.970 0.022 H3 #16 P1 #1 3.022 -0.060 0.125 -0.185 28.107 3.174 0.067 H3 #16 C3 #10 3.161 -0.022 0.079 -0.101 1.617 3.403 0.031 H3 #16 H2 #15 2.589 -0.015 0.054 -0.069 3.822 2.792 0.021 H4 #17 N3 #6 3.223 0.002 0.126 -0.124 0.379 3.633 0.028 H4 #17 C4 #11 3.182 0.055 0.209 -0.154 -0.064 3.793 0.025 H5 #18 N4 #7 3.324 -0.033 0.040 -0.073 -6.259 3.368 0.034 H5 #18 C4 #11 3.258 0.027 0.159 -0.132 -0.062 3.793 0.025 H5 #18 H4 #17 2.772 -0.016 0.051 -0.068 1.985 2.970 0.022 H6 #19 P1 #1 3.022 -0.060 0.125 -0.185 28.107 3.174 0.067 H6 #19 C5 #12 3.161 -0.022 0.079 -0.101 1.617 3.403 0.031 H6 #19 H5 #18 2.589 -0.015 0.054 -0.069 3.822 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (4AS,9AR)-10,10-DIMETHYL-6,7-DIHYDRO-4H-4A,7-METHANO-OXAZIR 981051417 New Structure Name/Conformational Index: JAZGOG RING 1 HAS 4 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING PI PAIR ON SP2-N 7 SUBRING 2 has 2 PI electrons PI PAIR ON O OR S 6 SUBRING 3 has 2 PI electrons SUBRING 4 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O2S O2 #3 O2S O3 #4 OR O4 #5 O=CO O5 #6 OC=O N1 #7 NSO2 C1 #8 COO C2 #9 CR3R C3 #10 CR C4 #11 CR C5 #12 CR C6 #13 CR C7 #14 CR C8 #15 CR C9 #16 CR C10 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 6 O4 #5 7 O5 #6 6 N1 #7 43 C1 #8 3 C2 #9 22 C3 #10 1 C4 #11 1 C5 #12 1 C6 #13 1 C7 #14 1 C8 #15 1 C9 #16 1 C10 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 0.000 N1 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.333 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.065 O4 #5 -0.570 O5 #6 -0.430 N1 #7 -0.452 C1 #8 0.720 C2 #9 0.284 C3 #10 0.095 C4 #11 0.000 C5 #12 0.000 C6 #13 0.280 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.105 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 28.41243 Bond Stretching 3.88768 Angle Bending 15.85854 Out-of-Plane Bending 0.00014 Stretch-Bend -0.29709 Bond Torsion Rotatable Bonds 0.21771 Ring Bonds 15.81284 Total Torsion 16.03055 Nonbonded vdW Repulsion 60.57618 vdW Attraction -39.83899 Net vdW 20.73719 Electrostatic -27.80458 RMS gradient = 2.54E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.446 1.450 -0.004 0.012 10.748 S1 #1 O2 #3 18 32 0 1.447 1.450 -0.003 0.009 10.748 S1 #1 N1 #7 18 43 0 1.714 1.710 0.004 0.003 3.301 S1 #1 C10 #17 18 1 0 1.787 1.772 0.015 0.054 3.258 O3 #4 N1 #7 6 43 0 1.431 1.426 0.005 0.008 3.937 O3 #4 C2 #9 6 22 0 1.434 1.433 0.001 0.001 4.556 O4 #5 C1 #8 7 3 0 1.223 1.222 0.001 0.001 12.950 O5 #6 C1 #8 6 3 0 1.372 1.355 0.017 0.114 5.801 O5 #6 C6 #13 6 1 0 1.453 1.418 0.035 0.419 5.047 N1 #7 C2 #9 43 22 0 1.470 1.466 0.004 0.004 4.070 C1 #8 C2 #9 3 22 0 1.483 1.465 0.018 0.103 4.593 C2 #9 C3 #10 22 1 0 1.510 1.482 0.028 0.228 4.286 C3 #10 C4 #11 1 1 0 1.550 1.508 0.042 0.486 4.258 C3 #10 C7 #14 1 1 0 1.560 1.508 0.052 0.747 4.258 C3 #10 C10 #17 1 1 0 1.523 1.508 0.015 0.063 4.258 C4 #11 C5 #12 1 1 0 1.539 1.508 0.031 0.269 4.258 C4 #11 H1 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #11 H2 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #12 C6 #13 1 1 0 1.538 1.508 0.030 0.258 4.258 C5 #12 H3 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #12 H4 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #13 C7 #14 1 1 0 1.546 1.508 0.038 0.402 4.258 C6 #13 H5 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #14 C8 #15 1 1 0 1.546 1.508 0.038 0.421 4.258 C7 #14 C9 #16 1 1 0 1.538 1.508 0.030 0.258 4.258 C8 #15 H6 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #15 H7 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #15 H8 #25 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #16 H9 #26 1 5 0 1.097 1.093 0.004 0.004 4.766 C9 #16 H10 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #16 H11 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766 C10 #17 H12 #29 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #17 H13 #30 1 5 0 1.091 1.093 -0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.8877 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 122.102 120.924 1.178 0.047 1.569 O1 S1 #1 N1 32 18 43 0 109.859 108.548 1.311 0.059 1.569 O1 S1 #1 C10 32 18 1 0 108.418 107.066 1.352 0.057 1.446 O2 S1 #1 N1 32 18 43 0 108.385 108.548 -0.163 0.001 1.569 O2 S1 #1 C10 32 18 1 0 107.884 107.066 0.818 0.021 1.446 N1 S1 #1 C10 43 18 1 0 97.343 98.014 -0.671 0.014 1.449 N1 O3 #4 C2 43 6 22 3 61.705 57.087 4.618 0.126 0.279 C1 O5 #6 C6 3 6 1 0 120.921 108.055 12.866 3.049 0.923 S1 N1 #7 O3 18 43 6 0 105.965 104.311 1.654 0.099 1.673 S1 N1 #7 C2 18 43 22 0 108.754 112.379 -3.625 0.346 1.171 O3 N1 #7 C2 6 43 22 3 59.249 54.827 4.422 0.116 0.279 O4 C1 #8 O5 7 3 6 0 122.131 124.425 -2.294 0.135 1.155 O4 C1 #8 C2 7 3 22 0 123.602 121.851 1.751 0.073 1.093 O5 C1 #8 C2 6 3 22 0 114.267 110.826 3.441 0.323 1.276 O3 C2 #9 N1 6 22 43 3 59.046 68.138 -9.092 0.345 0.179 O3 C2 #9 C1 6 22 3 0 115.739 113.646 2.093 0.112 1.184 O3 C2 #9 C3 6 22 1 0 115.762 113.545 2.217 0.125 1.179 N1 C2 #9 C1 43 22 3 0 114.883 109.441 5.442 0.702 1.124 N1 C2 #9 C3 43 22 1 0 114.162 114.899 -0.737 0.012 1.014 C1 C2 #9 C3 3 22 1 0 121.512 121.424 0.088 0.000 0.836 C2 C3 #10 C4 22 1 1 0 107.120 110.125 -3.005 0.202 1.001 C2 C3 #10 C7 22 1 1 0 108.437 110.125 -1.688 0.063 1.001 C2 C3 #10 C10 22 1 1 0 107.707 110.125 -2.418 0.130 1.001 C4 C3 #10 C7 1 1 1 0 102.643 109.608 -6.965 0.949 0.851 C4 C3 #10 C10 1 1 1 0 112.690 109.608 3.082 0.173 0.851 C7 C3 #10 C10 1 1 1 0 117.724 109.608 8.116 1.159 0.851 C3 C4 #11 C5 1 1 1 0 104.724 109.608 -4.884 0.460 0.851 C3 C4 #11 H1 1 1 5 0 112.706 110.549 2.157 0.064 0.636 C3 C4 #11 H2 1 1 5 0 111.580 110.549 1.031 0.015 0.636 C5 C4 #11 H1 1 1 5 0 110.816 110.549 0.267 0.001 0.636 C5 C4 #11 H2 1 1 5 0 110.051 110.549 -0.498 0.003 0.636 H1 C4 #11 H2 5 1 5 0 107.008 108.836 -1.828 0.038 0.516 C4 C5 #12 C6 1 1 1 0 104.816 109.608 -4.792 0.443 0.851 C4 C5 #12 H3 1 1 5 0 111.097 110.549 0.548 0.004 0.636 C4 C5 #12 H4 1 1 5 0 109.503 110.549 -1.046 0.015 0.636 C6 C5 #12 H3 1 1 5 0 112.207 110.549 1.658 0.038 0.636 C6 C5 #12 H4 1 1 5 0 111.020 110.549 0.471 0.003 0.636 H3 C5 #12 H4 5 1 5 0 108.178 108.836 -0.658 0.005 0.516 O5 C6 #13 C5 6 1 1 0 108.426 108.133 0.293 0.002 0.992 O5 C6 #13 C7 6 1 1 0 111.760 108.133 3.627 0.279 0.992 O5 C6 #13 H5 6 1 5 0 107.073 108.577 -1.504 0.039 0.781 C5 C6 #13 C7 1 1 1 0 104.918 109.608 -4.690 0.424 0.851 C5 C6 #13 H5 1 1 5 0 111.671 110.549 1.122 0.017 0.636 C7 C6 #13 H5 1 1 5 0 112.974 110.549 2.425 0.081 0.636 C3 C7 #14 C6 1 1 1 0 97.168 109.608 -12.440 3.138 0.851 C3 C7 #14 C8 1 1 1 0 113.707 109.608 4.099 0.304 0.851 C3 C7 #14 C9 1 1 1 0 116.060 109.608 6.452 0.742 0.851 C6 C7 #14 C8 1 1 1 0 110.788 109.608 1.180 0.026 0.851 C6 C7 #14 C9 1 1 1 0 112.398 109.608 2.790 0.142 0.851 C8 C7 #14 C9 1 1 1 0 106.631 109.608 -2.977 0.169 0.851 C7 C8 #15 H6 1 1 5 0 111.229 110.549 0.680 0.006 0.636 C7 C8 #15 H7 1 1 5 0 113.688 110.549 3.139 0.134 0.636 C7 C8 #15 H8 1 1 5 0 110.372 110.549 -0.177 0.000 0.636 H6 C8 #15 H7 5 1 5 0 107.203 108.836 -1.633 0.031 0.516 H6 C8 #15 H8 5 1 5 0 107.228 108.836 -1.608 0.030 0.516 H7 C8 #15 H8 5 1 5 0 106.806 108.836 -2.030 0.047 0.516 C7 C9 #16 H9 1 1 5 0 110.296 110.549 -0.253 0.001 0.636 C7 C9 #16 H10 1 1 5 0 110.957 110.549 0.408 0.002 0.636 C7 C9 #16 H11 1 1 5 0 113.959 110.549 3.410 0.158 0.636 H9 C9 #16 H10 5 1 5 0 107.113 108.836 -1.723 0.034 0.516 H9 C9 #16 H11 5 1 5 0 106.711 108.836 -2.125 0.052 0.516 H10 C9 #16 H11 5 1 5 0 107.484 108.836 -1.352 0.021 0.516 S1 C10 #17 C3 18 1 1 0 106.683 109.315 -2.632 0.169 1.093 S1 C10 #17 H12 18 1 5 0 106.342 106.855 -0.513 0.004 0.663 S1 C10 #17 H13 18 1 5 0 108.970 106.855 2.115 0.064 0.663 C3 C10 #17 H12 1 1 5 0 111.156 110.549 0.607 0.005 0.636 C3 C10 #17 H13 1 1 5 0 114.455 110.549 3.906 0.207 0.636 H12 C10 #17 H13 5 1 5 0 108.887 108.836 0.051 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 15.8585 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 122.102 1.178 -0.004 -0.005 0.404 O2 S1 #1 O1 32 18 32 0 122.102 1.178 -0.003 -0.004 0.404 O1 S1 #1 N1 32 18 43 0 109.859 1.311 -0.004 -0.005 0.384 N1 S1 #1 O1 43 18 32 0 109.859 1.311 0.004 0.003 0.281 O1 S1 #1 C10 32 18 1 0 108.418 1.352 -0.004 -0.005 0.390 C10 S1 #1 O1 1 18 32 0 108.418 1.352 0.015 -0.005 -0.091 O2 S1 #1 N1 32 18 43 0 108.385 -0.163 -0.003 0.001 0.384 N1 S1 #1 O2 43 18 32 0 108.385 -0.163 0.004 0.000 0.281 O2 S1 #1 C10 32 18 1 0 107.884 0.818 -0.003 -0.003 0.390 C10 S1 #1 O2 1 18 32 0 107.884 0.818 0.015 -0.003 -0.091 N1 S1 #1 C10 43 18 1 0 97.343 -0.671 0.004 -0.004 0.607 C10 S1 #1 N1 1 18 43 0 97.343 -0.671 0.015 0.000 -0.008 N1 O3 #4 C2 43 6 22 5 61.705 4.618 0.005 0.019 0.300 C2 O3 #4 N1 22 6 43 5 61.705 4.618 0.001 0.005 0.300 C1 O5 #6 C6 3 6 1 0 120.921 12.866 0.017 0.137 0.252 C6 O5 #6 C1 1 6 3 0 120.921 12.866 0.035 -0.174 -0.153 S1 N1 #7 O3 18 43 6 0 105.965 1.654 0.004 0.007 0.500 O3 N1 #7 S1 6 43 18 0 105.965 1.654 0.005 0.007 0.300 S1 N1 #7 C2 18 43 22 0 108.754 -3.625 0.004 -0.016 0.500 C2 N1 #7 S1 22 43 18 0 108.754 -3.625 0.004 -0.010 0.300 O3 N1 #7 C2 6 43 22 5 59.249 4.422 0.005 0.018 0.300 C2 N1 #7 O3 22 43 6 5 59.249 4.422 0.004 0.012 0.300 O4 C1 #8 O5 7 3 6 0 122.131 -2.294 0.001 -0.003 0.578 O5 C1 #8 O4 6 3 7 0 122.131 -2.294 0.017 -0.048 0.494 O4 C1 #8 C2 7 3 22 0 123.602 1.751 0.001 0.001 0.300 C2 C1 #8 O4 22 3 7 0 123.602 1.751 0.018 0.024 0.300 O5 C1 #8 C2 6 3 22 0 114.267 3.441 0.017 0.044 0.300 C2 C1 #8 O5 22 3 6 0 114.267 3.441 0.018 0.047 0.300 O3 C2 #9 N1 6 22 43 5 59.046 -9.092 0.001 -0.010 0.300 N1 C2 #9 O3 43 22 6 5 59.046 -9.092 0.004 -0.026 0.300 O3 C2 #9 C1 6 22 3 0 115.739 2.093 0.001 0.002 0.300 C1 C2 #9 O3 3 22 6 0 115.739 2.093 0.018 0.028 0.300 O3 C2 #9 C3 6 22 1 0 115.762 2.217 0.001 0.003 0.300 C3 C2 #9 O3 1 22 6 0 115.762 2.217 0.028 0.047 0.300 N1 C2 #9 C1 43 22 3 0 114.883 5.442 0.004 0.015 0.300 C1 C2 #9 N1 3 22 43 0 114.883 5.442 0.018 0.074 0.300 N1 C2 #9 C3 43 22 1 0 114.162 -0.737 0.004 -0.002 0.300 C3 C2 #9 N1 1 22 43 0 114.162 -0.737 0.028 -0.016 0.300 C1 C2 #9 C3 3 22 1 0 121.512 0.088 0.018 0.001 0.300 C3 C2 #9 C1 1 22 3 0 121.512 0.088 0.028 0.002 0.300 C2 C3 #10 C4 22 1 1 0 107.120 -3.005 0.028 -0.063 0.300 C4 C3 #10 C2 1 1 22 0 107.120 -3.005 0.042 -0.094 0.300 C2 C3 #10 C7 22 1 1 0 108.437 -1.688 0.028 -0.036 0.300 C7 C3 #10 C2 1 1 22 0 108.437 -1.688 0.052 -0.066 0.300 C2 C3 #10 C10 22 1 1 0 107.707 -2.418 0.028 -0.051 0.300 C10 C3 #10 C2 1 1 22 0 107.707 -2.418 0.015 -0.027 0.300 C4 C3 #10 C7 1 1 1 0 102.643 -6.965 0.042 -0.150 0.206 C7 C3 #10 C4 1 1 1 0 102.643 -6.965 0.052 -0.187 0.206 C4 C3 #10 C10 1 1 1 0 112.690 3.082 0.042 0.066 0.206 C10 C3 #10 C4 1 1 1 0 112.690 3.082 0.015 0.023 0.206 C7 C3 #10 C10 1 1 1 0 117.724 8.116 0.052 0.218 0.206 C10 C3 #10 C7 1 1 1 0 117.724 8.116 0.015 0.061 0.206 C3 C4 #11 C5 1 1 1 0 104.724 -4.884 0.042 -0.105 0.206 C5 C4 #11 C3 1 1 1 0 104.724 -4.884 0.031 -0.077 0.206 C3 C4 #11 H1 1 1 5 0 112.706 2.157 0.042 0.051 0.227 H1 C4 #11 C3 5 1 1 0 112.706 2.157 0.003 0.001 0.070 C3 C4 #11 H2 1 1 5 0 111.580 1.031 0.042 0.024 0.227 H2 C4 #11 C3 5 1 1 0 111.580 1.031 0.003 0.001 0.070 C5 C4 #11 H1 1 1 5 0 110.816 0.267 0.031 0.005 0.227 H1 C4 #11 C5 5 1 1 0 110.816 0.267 0.003 0.000 0.070 C5 C4 #11 H2 1 1 5 0 110.051 -0.498 0.031 -0.009 0.227 H2 C4 #11 C5 5 1 1 0 110.051 -0.498 0.003 0.000 0.070 H1 C4 #11 H2 5 1 5 0 107.008 -1.828 0.003 -0.002 0.115 H2 C4 #11 H1 5 1 5 0 107.008 -1.828 0.003 -0.002 0.115 C4 C5 #12 C6 1 1 1 0 104.816 -4.792 0.031 -0.076 0.206 C6 C5 #12 C4 1 1 1 0 104.816 -4.792 0.030 -0.074 0.206 C4 C5 #12 H3 1 1 5 0 111.097 0.548 0.031 0.010 0.227 H3 C5 #12 C4 5 1 1 0 111.097 0.548 0.002 0.000 0.070 C4 C5 #12 H4 1 1 5 0 109.503 -1.046 0.031 -0.018 0.227 H4 C5 #12 C4 5 1 1 0 109.503 -1.046 0.002 0.000 0.070 C6 C5 #12 H3 1 1 5 0 112.207 1.658 0.030 0.028 0.227 H3 C5 #12 C6 5 1 1 0 112.207 1.658 0.002 0.001 0.070 C6 C5 #12 H4 1 1 5 0 111.020 0.471 0.030 0.008 0.227 H4 C5 #12 C6 5 1 1 0 111.020 0.471 0.002 0.000 0.070 H3 C5 #12 H4 5 1 5 0 108.178 -0.658 0.002 0.000 0.115 H4 C5 #12 H3 5 1 5 0 108.178 -0.658 0.002 0.000 0.115 O5 C6 #13 C5 6 1 1 0 108.426 0.293 0.035 0.011 0.417 C5 C6 #13 O5 1 1 6 0 108.426 0.293 0.030 0.004 0.173 O5 C6 #13 C7 6 1 1 0 111.760 3.627 0.035 0.134 0.417 C7 C6 #13 O5 1 1 6 0 111.760 3.627 0.038 0.059 0.173 O5 C6 #13 H5 6 1 5 0 107.073 -1.504 0.035 -0.058 0.436 H5 C6 #13 O5 5 1 6 0 107.073 -1.504 0.002 0.000 0.013 C5 C6 #13 C7 1 1 1 0 104.918 -4.690 0.030 -0.073 0.206 C7 C6 #13 C5 1 1 1 0 104.918 -4.690 0.038 -0.091 0.206 C5 C6 #13 H5 1 1 5 0 111.671 1.122 0.030 0.019 0.227 H5 C6 #13 C5 5 1 1 0 111.671 1.122 0.002 0.000 0.070 C7 C6 #13 H5 1 1 5 0 112.974 2.425 0.038 0.052 0.227 H5 C6 #13 C7 5 1 1 0 112.974 2.425 0.002 0.001 0.070 C3 C7 #14 C6 1 1 1 0 97.168 -12.440 0.052 -0.335 0.206 C6 C7 #14 C3 1 1 1 0 97.168 -12.440 0.038 -0.242 0.206 C3 C7 #14 C8 1 1 1 0 113.707 4.099 0.052 0.110 0.206 C8 C7 #14 C3 1 1 1 0 113.707 4.099 0.038 0.082 0.206 C3 C7 #14 C9 1 1 1 0 116.060 6.452 0.052 0.174 0.206 C9 C7 #14 C3 1 1 1 0 116.060 6.452 0.030 0.100 0.206 C6 C7 #14 C8 1 1 1 0 110.788 1.180 0.038 0.023 0.206 C8 C7 #14 C6 1 1 1 0 110.788 1.180 0.038 0.024 0.206 C6 C7 #14 C9 1 1 1 0 112.398 2.790 0.038 0.054 0.206 C9 C7 #14 C6 1 1 1 0 112.398 2.790 0.030 0.043 0.206 C8 C7 #14 C9 1 1 1 0 106.631 -2.977 0.038 -0.059 0.206 C9 C7 #14 C8 1 1 1 0 106.631 -2.977 0.030 -0.046 0.206 C7 C8 #15 H6 1 1 5 0 111.229 0.680 0.038 0.015 0.227 H6 C8 #15 C7 5 1 1 0 111.229 0.680 0.002 0.000 0.070 C7 C8 #15 H7 1 1 5 0 113.688 3.139 0.038 0.069 0.227 H7 C8 #15 C7 5 1 1 0 113.688 3.139 0.000 0.000 0.070 C7 C8 #15 H8 1 1 5 0 110.372 -0.177 0.038 -0.004 0.227 H8 C8 #15 C7 5 1 1 0 110.372 -0.177 0.003 0.000 0.070 H6 C8 #15 H7 5 1 5 0 107.203 -1.633 0.002 -0.001 0.115 H7 C8 #15 H6 5 1 5 0 107.203 -1.633 0.000 0.000 0.115 H6 C8 #15 H8 5 1 5 0 107.228 -1.608 0.002 -0.001 0.115 H8 C8 #15 H6 5 1 5 0 107.228 -1.608 0.003 -0.002 0.115 H7 C8 #15 H8 5 1 5 0 106.806 -2.030 0.000 0.000 0.115 H8 C8 #15 H7 5 1 5 0 106.806 -2.030 0.003 -0.002 0.115 C7 C9 #16 H9 1 1 5 0 110.296 -0.253 0.030 -0.004 0.227 H9 C9 #16 C7 5 1 1 0 110.296 -0.253 0.004 0.000 0.070 C7 C9 #16 H10 1 1 5 0 110.957 0.408 0.030 0.007 0.227 H10 C9 #16 C7 5 1 1 0 110.957 0.408 0.002 0.000 0.070 C7 C9 #16 H11 1 1 5 0 113.959 3.410 0.030 0.058 0.227 H11 C9 #16 C7 5 1 1 0 113.959 3.410 -0.001 0.000 0.070 H9 C9 #16 H10 5 1 5 0 107.113 -1.723 0.004 -0.002 0.115 H10 C9 #16 H9 5 1 5 0 107.113 -1.723 0.002 -0.001 0.115 H9 C9 #16 H11 5 1 5 0 106.711 -2.125 0.004 -0.002 0.115 H11 C9 #16 H9 5 1 5 0 106.711 -2.125 -0.001 0.000 0.115 H10 C9 #16 H11 5 1 5 0 107.484 -1.352 0.002 -0.001 0.115 H11 C9 #16 H10 5 1 5 0 107.484 -1.352 -0.001 0.000 0.115 S1 C10 #17 C3 18 1 1 0 106.683 -2.632 0.015 -0.051 0.500 C3 C10 #17 S1 1 1 18 0 106.683 -2.632 0.015 -0.029 0.300 S1 C10 #17 H12 18 1 5 0 106.342 -0.513 0.015 -0.004 0.218 H12 C10 #17 S1 5 1 18 0 106.342 -0.513 0.003 0.000 0.121 S1 C10 #17 H13 18 1 5 0 108.970 2.115 0.015 0.018 0.218 H13 C10 #17 S1 5 1 18 0 108.970 2.115 -0.002 -0.001 0.121 C3 C10 #17 H12 1 1 5 0 111.156 0.607 0.015 0.005 0.227 H12 C10 #17 C3 5 1 1 0 111.156 0.607 0.003 0.000 0.070 C3 C10 #17 H13 1 1 5 0 114.455 3.906 0.015 0.033 0.227 H13 C10 #17 C3 5 1 1 0 114.455 3.906 -0.002 -0.001 0.070 H12 C10 #17 H13 5 1 5 0 108.887 0.051 0.003 0.000 0.115 H13 C10 #17 H12 5 1 5 0 108.887 0.051 -0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2971 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 O3 C2 #9 18 43 6 22 -56.988 0.000 0.000 S1 N1 C2 O3 #4 18 43 22 6 58.366 0.000 0.000 O3 N1 C2 S1 #1 6 43 22 18 -69.736 0.000 0.000 O4 C1 O5 C2 #9 7 3 6 22 -0.129 0.000 0.130 O4 C1 C2 O5 #6 7 3 22 6 0.132 0.000 0.130 O5 C1 C2 O4 #5 6 3 22 7 -0.120 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0001 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #7 O3 #4 C2 18 43 6 22 0 102.645 0.221 0.000 0.000 0.274 S1 N1 #7 C2 #9 O3 18 43 22 6 0 -97.816 0.208 0.000 0.000 0.297 S1 N1 #7 C2 #9 C1 18 43 22 3 0 155.923 0.103 0.000 0.000 0.297 S1 N1 #7 C2 #9 C3 18 43 22 1 5 8.828 0.281 0.000 0.000 0.297 S1 C10 #17 C3 #10 C2 18 1 1 22 5 23.712 1.055 0.200 -0.800 1.500 S1 C10 #17 C3 #10 C4 18 1 1 1 0 141.644 0.214 0.000 0.000 0.300 S1 C10 #17 C3 #10 C7 18 1 1 1 0 -99.165 0.219 0.000 0.000 0.300 O1 S1 #1 N1 #7 O3 32 18 43 6 0 55.726 0.004 0.000 0.000 0.350 O1 S1 #1 N1 #7 C2 32 18 43 22 0 118.048 0.349 0.000 0.000 0.350 O1 S1 #1 C10 #17 C3 32 18 1 1 0 -131.270 0.092 0.000 0.000 0.100 O1 S1 #1 C10 #17 H12 32 18 1 5 0 -12.551 0.375 0.000 0.585 0.388 O1 S1 #1 C10 #17 H13 32 18 1 5 0 104.674 0.876 0.000 0.585 0.388 O2 S1 #1 N1 #7 O3 32 18 43 6 0 -168.593 0.030 0.000 0.000 0.350 O2 S1 #1 N1 #7 C2 32 18 43 22 0 -106.271 0.307 0.000 0.000 0.350 O2 S1 #1 C10 #17 C3 32 18 1 1 0 94.623 0.062 0.000 0.000 0.100 O2 S1 #1 C10 #17 H12 32 18 1 5 0 -146.658 0.404 0.000 0.585 0.388 O2 S1 #1 C10 #17 H13 32 18 1 5 0 -29.433 0.341 0.000 0.585 0.388 O3 N1 #7 S1 #1 C10 6 43 18 1 0 -56.932 0.002 0.000 0.000 0.350 O3 N1 #7 C2 #9 C1 6 43 22 3 0 -106.261 0.260 0.000 0.000 0.297 O3 N1 #7 C2 #9 C3 6 43 22 1 0 106.643 0.262 0.000 0.000 0.297 O3 C2 #9 C1 #8 O4 6 22 3 7 0 -24.510 0.326 0.000 0.400 0.400 O3 C2 #9 C1 #8 O5 6 22 3 6 0 155.346 0.000 0.000 0.000 0.000 O3 C2 #9 C3 #10 C4 6 22 1 1 0 -77.235 0.045 0.000 0.000 0.236 O3 C2 #9 C3 #10 C7 6 22 1 1 0 172.639 0.009 0.000 0.000 0.236 O3 C2 #9 C3 #10 C10 6 22 1 1 0 44.235 0.038 0.000 0.000 0.236 O4 C1 #8 O5 #6 C6 7 3 6 1 0 170.878 0.133 0.682 7.184 -0.935 O4 C1 #8 C2 #9 N1 7 3 22 43 0 41.547 0.262 0.000 0.400 0.400 O4 C1 #8 C2 #9 C3 7 3 22 1 0 -174.002 0.014 0.000 0.400 0.400 O5 C1 #8 C2 #9 N1 6 3 22 43 0 -138.598 0.000 0.000 0.000 0.000 O5 C1 #8 C2 #9 C3 6 3 22 1 0 5.854 0.000 0.000 0.000 0.000 O5 C6 #13 C5 #12 C4 6 1 1 1 0 93.031 1.702 -0.688 1.757 0.477 O5 C6 #13 C5 #12 H3 6 1 1 5 0 -27.642 -0.229 -0.654 1.072 0.279 O5 C6 #13 C5 #12 H4 6 1 1 5 0 -148.830 0.388 -0.654 1.072 0.279 O5 C6 #13 C7 #14 C3 6 1 1 1 0 -71.151 1.158 -0.688 1.757 0.477 O5 C6 #13 C7 #14 C8 6 1 1 1 0 170.086 0.078 -0.688 1.757 0.477 O5 C6 #13 C7 #14 C9 6 1 1 1 0 50.905 0.524 -0.688 1.757 0.477 N1 S1 #1 C10 #17 C3 43 18 1 1 5 -17.447 0.090 0.000 0.000 0.112 N1 S1 #1 C10 #17 H12 43 18 1 5 0 101.272 -0.302 0.000 -0.412 0.121 N1 S1 #1 C10 #17 H13 43 18 1 5 0 -141.503 -0.073 0.000 -0.412 0.121 N1 O3 #4 C2 #9 C1 43 6 22 3 0 104.805 0.184 0.000 0.000 0.217 N1 O3 #4 C2 #9 C3 43 6 22 1 0 -103.917 0.181 0.000 0.000 0.217 N1 C2 #9 C3 #10 C4 43 22 1 1 0 -143.064 0.160 0.000 0.000 0.236 N1 C2 #9 C3 #10 C7 43 22 1 1 0 106.810 0.209 0.000 0.000 0.236 N1 C2 #9 C3 #10 C10 43 22 1 1 5 -21.595 0.168 0.000 0.000 0.236 C1 O5 #6 C6 #13 C5 3 6 1 1 0 -69.227 -0.352 -0.547 0.000 0.320 C1 O5 #6 C6 #13 C7 3 6 1 1 0 45.934 -0.422 -0.547 0.000 0.320 C1 O5 #6 C6 #13 H5 3 6 1 5 0 170.143 -0.016 0.572 0.000 -0.304 C1 C2 #9 C3 #10 C4 3 22 1 1 0 72.250 0.023 0.000 0.000 0.236 C1 C2 #9 C3 #10 C7 3 22 1 1 0 -37.876 0.071 0.000 0.000 0.236 C1 C2 #9 C3 #10 C10 3 22 1 1 0 -166.280 0.029 0.000 0.000 0.236 C2 N1 #7 S1 #1 C10 22 43 18 1 5 5.390 0.138 0.000 0.000 0.141 C2 C1 #8 O5 #6 C6 22 3 6 1 0 -8.980 0.134 0.000 5.500 0.000 C2 C3 #10 C4 #11 C5 22 1 1 1 0 -80.213 0.076 0.000 0.000 0.300 C2 C3 #10 C4 #11 H1 22 1 1 5 0 40.335 0.073 0.000 0.000 0.300 C2 C3 #10 C4 #11 H2 22 1 1 5 0 160.764 0.070 0.000 0.000 0.300 C2 C3 #10 C7 #14 C6 22 1 1 1 0 64.612 0.004 0.000 0.000 0.300 C2 C3 #10 C7 #14 C8 22 1 1 1 0 -178.906 0.000 0.000 0.000 0.300 C2 C3 #10 C7 #14 C9 22 1 1 1 0 -54.664 0.006 0.000 0.000 0.300 C2 C3 #10 C10 #17 H12 22 1 1 5 0 -91.816 0.164 0.000 0.000 0.300 C2 C3 #10 C10 #17 H13 22 1 1 5 0 144.315 0.194 0.000 0.000 0.300 C3 C4 #11 C5 #12 C6 1 1 1 1 5 -4.771 1.248 0.144 -0.547 1.126 C3 C4 #11 C5 #12 H3 1 1 1 5 0 116.634 -0.065 0.639 -0.630 0.264 C3 C4 #11 C5 #12 H4 1 1 1 5 0 -123.935 -0.031 0.639 -0.630 0.264 C3 C7 #14 C6 #13 C5 1 1 1 1 5 46.143 -0.021 0.144 -0.547 1.126 C3 C7 #14 C6 #13 H5 1 1 1 5 0 168.015 0.005 0.639 -0.630 0.264 C3 C7 #14 C8 #15 H6 1 1 1 5 0 71.026 -0.119 0.639 -0.630 0.264 C3 C7 #14 C8 #15 H7 1 1 1 5 0 -50.098 0.171 0.639 -0.630 0.264 C3 C7 #14 C8 #15 H8 1 1 1 5 0 -170.080 0.003 0.639 -0.630 0.264 C3 C7 #14 C9 #16 H9 1 1 1 5 0 169.453 0.004 0.639 -0.630 0.264 C3 C7 #14 C9 #16 H10 1 1 1 5 0 -72.018 -0.127 0.639 -0.630 0.264 C3 C7 #14 C9 #16 H11 1 1 1 5 0 49.465 0.183 0.639 -0.630 0.264 C4 C3 #10 C7 #14 C6 1 1 1 1 5 -48.516 -0.089 0.144 -0.547 1.126 C4 C3 #10 C7 #14 C8 1 1 1 1 0 67.965 0.670 0.103 0.681 0.332 C4 C3 #10 C7 #14 C9 1 1 1 1 0 -167.792 0.064 0.103 0.681 0.332 C4 C3 #10 C10 #17 H12 1 1 1 5 0 26.116 0.643 0.639 -0.630 0.264 C4 C3 #10 C10 #17 H13 1 1 1 5 0 -97.753 -0.158 0.639 -0.630 0.264 C4 C5 #12 C6 #13 C7 1 1 1 1 5 -26.517 0.693 0.144 -0.547 1.126 C4 C5 #12 C6 #13 H5 1 1 1 5 0 -149.234 0.017 0.639 -0.630 0.264 C5 C4 #11 C3 #10 C7 1 1 1 1 5 33.881 0.411 0.144 -0.547 1.126 C5 C4 #11 C3 #10 C10 1 1 1 1 0 161.510 0.143 0.103 0.681 0.332 C5 C6 #13 C7 #14 C8 1 1 1 1 0 -72.620 0.722 0.103 0.681 0.332 C5 C6 #13 C7 #14 C9 1 1 1 1 0 168.199 0.060 0.103 0.681 0.332 C6 C5 #12 C4 #11 H1 1 1 1 5 0 -126.566 -0.021 0.639 -0.630 0.264 C6 C5 #12 C4 #11 H2 1 1 1 5 0 115.277 -0.072 0.639 -0.630 0.264 C6 C7 #14 C3 #10 C10 1 1 1 1 0 -172.882 0.022 0.103 0.681 0.332 C6 C7 #14 C8 #15 H6 1 1 1 5 0 179.235 0.000 0.639 -0.630 0.264 C6 C7 #14 C8 #15 H7 1 1 1 5 0 58.110 0.035 0.639 -0.630 0.264 C6 C7 #14 C8 #15 H8 1 1 1 5 0 -61.871 -0.019 0.639 -0.630 0.264 C6 C7 #14 C9 #16 H9 1 1 1 5 0 58.856 0.023 0.639 -0.630 0.264 C6 C7 #14 C9 #16 H10 1 1 1 5 0 177.385 0.000 0.639 -0.630 0.264 C6 C7 #14 C9 #16 H11 1 1 1 5 0 -61.132 -0.009 0.639 -0.630 0.264 C7 C3 #10 C4 #11 H1 1 1 1 5 0 154.429 0.016 0.639 -0.630 0.264 C7 C3 #10 C4 #11 H2 1 1 1 5 0 -85.142 -0.180 0.639 -0.630 0.264 C7 C3 #10 C10 #17 H12 1 1 1 5 0 145.307 0.017 0.639 -0.630 0.264 C7 C3 #10 C10 #17 H13 1 1 1 5 0 21.438 0.722 0.639 -0.630 0.264 C7 C6 #13 C5 #12 H3 1 1 1 5 0 -147.190 0.017 0.639 -0.630 0.264 C7 C6 #13 C5 #12 H4 1 1 1 5 0 91.622 -0.176 0.639 -0.630 0.264 C8 C7 #14 C3 #10 C10 1 1 1 1 0 -56.401 0.555 0.103 0.681 0.332 C8 C7 #14 C6 #13 H5 1 1 1 5 0 49.252 0.187 0.639 -0.630 0.264 C8 C7 #14 C9 #16 H9 1 1 1 5 0 -62.728 -0.030 0.639 -0.630 0.264 C8 C7 #14 C9 #16 H10 1 1 1 5 0 55.801 0.071 0.639 -0.630 0.264 C8 C7 #14 C9 #16 H11 1 1 1 5 0 177.284 0.000 0.639 -0.630 0.264 C9 C7 #14 C3 #10 C10 1 1 1 1 0 67.842 0.669 0.103 0.681 0.332 C9 C7 #14 C6 #13 H5 1 1 1 5 0 -69.930 -0.109 0.639 -0.630 0.264 C9 C7 #14 C8 #15 H6 1 1 1 5 0 -58.165 0.034 0.639 -0.630 0.264 C9 C7 #14 C8 #15 H7 1 1 1 5 0 -179.290 0.000 0.639 -0.630 0.264 C9 C7 #14 C8 #15 H8 1 1 1 5 0 60.729 -0.004 0.639 -0.630 0.264 C10 C3 #10 C4 #11 H1 1 1 1 5 0 -77.942 -0.162 0.639 -0.630 0.264 C10 C3 #10 C4 #11 H2 1 1 1 5 0 42.487 0.319 0.639 -0.630 0.264 H1 C4 #11 C5 #12 H3 5 1 1 5 0 -5.161 0.581 0.284 -1.386 0.314 H1 C4 #11 C5 #12 H4 5 1 1 5 0 114.270 -0.761 0.284 -1.386 0.314 H2 C4 #11 C5 #12 H3 5 1 1 5 0 -123.318 -0.592 0.284 -1.386 0.314 H2 C4 #11 C5 #12 H4 5 1 1 5 0 -3.886 0.588 0.284 -1.386 0.314 H3 C5 #12 C6 #13 H5 5 1 1 5 0 90.092 -1.086 0.284 -1.386 0.314 H4 C5 #12 C6 #13 H5 5 1 1 5 0 -31.096 0.042 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 16.0305 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -6.850 20.737 60.576 -39.839 -27.805 0.218 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O1 #2 2.896 0.390 1.004 -0.614 3.572 3.590 0.076 O3 #4 O2 #3 3.749 -0.071 0.044 -0.115 2.770 3.590 0.076 O4 #5 S1 #1 4.577 -0.064 0.011 -0.074 -54.526 3.784 0.130 O4 #5 O3 #4 2.838 0.406 1.030 -0.623 3.195 3.526 0.076 O5 #6 O3 #4 3.647 -0.074 0.056 -0.130 1.883 3.558 0.076 N1 #7 O4 #5 2.916 0.573 1.249 -0.675 21.636 3.717 0.070 N1 #7 O5 #6 3.598 -0.067 0.117 -0.184 13.269 3.742 0.071 C1 #8 S1 #1 3.927 -0.134 0.165 -0.299 60.092 3.990 0.135 C2 #9 O1 #2 3.569 -0.052 0.162 -0.214 -12.705 3.823 0.068 C2 #9 O2 #3 3.446 -0.019 0.249 -0.269 -13.152 3.823 0.068 C3 #10 O1 #2 3.720 -0.068 0.089 -0.157 -4.079 3.795 0.069 C3 #10 O2 #3 3.386 -0.005 0.284 -0.290 -4.475 3.795 0.069 C3 #10 O4 #5 3.742 -0.067 0.068 -0.134 -3.557 3.747 0.067 C3 #10 O5 #6 2.839 1.004 1.858 -0.853 -3.521 3.771 0.068 C4 #11 S1 #1 3.969 -0.135 0.134 -0.269 0.000 3.968 0.135 C4 #11 O3 #4 3.118 0.213 0.681 -0.467 0.000 3.771 0.068 C4 #11 O4 #5 4.256 -0.045 0.013 -0.058 0.000 3.747 0.067 C4 #11 O5 #6 3.169 0.145 0.565 -0.420 0.000 3.771 0.068 C4 #11 N1 #7 3.709 -0.061 0.138 -0.198 0.000 3.914 0.070 C4 #11 C1 #8 3.188 0.362 0.917 -0.555 0.000 3.961 0.068 C5 #12 O3 #4 4.025 -0.059 0.029 -0.089 0.000 3.771 0.068 C5 #12 O4 #5 4.097 -0.053 0.021 -0.074 0.000 3.747 0.067 C5 #12 N1 #7 4.486 -0.045 0.012 -0.057 0.000 3.914 0.070 C5 #12 C1 #8 3.048 0.743 1.485 -0.741 0.000 3.961 0.068 C5 #12 C2 #9 3.042 0.762 1.512 -0.750 0.000 3.961 0.068 C6 #13 S1 #1 4.734 -0.071 0.013 -0.084 25.906 3.968 0.135 C6 #13 O3 #4 4.074 -0.057 0.025 -0.082 -1.465 3.771 0.068 C6 #13 O4 #5 3.584 -0.061 0.117 -0.178 -10.938 3.747 0.067 C6 #13 N1 #7 4.049 -0.067 0.045 -0.112 -10.252 3.914 0.070 C6 #13 C2 #9 2.738 2.745 4.216 -1.470 7.104 3.961 0.068 C7 #14 S1 #1 3.636 -0.074 0.403 -0.476 0.000 3.968 0.135 C7 #14 O2 #3 3.792 -0.069 0.070 -0.139 0.000 3.795 0.069 C7 #14 O3 #4 3.815 -0.067 0.059 -0.126 0.000 3.771 0.068 C7 #14 O4 #5 4.125 -0.052 0.019 -0.071 0.000 3.747 0.067 C7 #14 N1 #7 3.453 0.014 0.331 -0.316 0.000 3.914 0.070 C7 #14 C1 #8 2.925 1.289 2.254 -0.964 0.000 3.961 0.068 C8 #15 S1 #1 4.515 -0.090 0.025 -0.115 0.000 3.968 0.135 C8 #15 O5 #6 3.833 -0.067 0.055 -0.122 0.000 3.771 0.068 C8 #15 C1 #8 4.436 -0.049 0.015 -0.064 0.000 3.961 0.068 C8 #15 C2 #9 3.897 -0.067 0.083 -0.151 0.000 3.961 0.068 C8 #15 C4 #11 3.007 0.829 1.608 -0.779 0.000 3.938 0.068 C8 #15 C5 #12 3.036 0.722 1.453 -0.732 0.000 3.938 0.068 C9 #16 S1 #1 3.637 -0.074 0.401 -0.476 0.000 3.968 0.135 C9 #16 O2 #3 3.255 0.080 0.455 -0.375 0.000 3.795 0.069 C9 #16 O3 #4 4.315 -0.044 0.012 -0.056 0.000 3.771 0.068 C9 #16 O4 #5 4.237 -0.046 0.013 -0.059 0.000 3.747 0.067 C9 #16 O5 #6 2.925 0.662 1.368 -0.706 0.000 3.771 0.068 C9 #16 N1 #7 3.449 0.016 0.335 -0.318 0.000 3.914 0.070 C9 #16 C1 #8 3.241 0.265 0.764 -0.499 0.000 3.961 0.068 C9 #16 C2 #9 3.005 0.904 1.714 -0.810 0.000 3.961 0.068 C9 #16 C4 #11 3.861 -0.067 0.087 -0.154 0.000 3.938 0.068 C9 #16 C5 #12 3.841 -0.066 0.093 -0.159 0.000 3.938 0.068 C10 #17 O3 #4 2.798 1.213 2.150 -0.937 -0.598 3.771 0.068 C10 #17 O5 #6 4.295 -0.045 0.012 -0.058 -3.457 3.771 0.068 C10 #17 C1 #8 3.849 -0.066 0.097 -0.163 4.838 3.961 0.068 C10 #17 C5 #12 3.813 -0.065 0.102 -0.167 0.000 3.938 0.068 C10 #17 C6 #13 3.785 -0.064 0.112 -0.176 1.913 3.938 0.068 C10 #17 C8 #15 3.172 0.357 0.909 -0.552 0.000 3.938 0.068 C10 #17 C9 #16 3.315 0.139 0.555 -0.416 0.000 3.938 0.068 H1 #18 O3 #4 2.759 0.102 0.339 -0.237 0.000 3.325 0.035 H1 #18 O5 #6 3.601 -0.029 0.013 -0.042 0.000 3.325 0.035 H1 #18 N1 #7 3.740 -0.027 0.016 -0.043 0.000 3.563 0.030 H1 #18 C1 #8 3.312 -0.013 0.087 -0.100 0.000 3.633 0.027 H1 #18 C2 #9 2.593 0.784 1.269 -0.486 0.000 3.633 0.027 H1 #18 C6 #13 3.235 -0.006 0.106 -0.113 0.000 3.599 0.028 H1 #18 C7 #14 3.387 -0.023 0.060 -0.083 0.000 3.599 0.028 H1 #18 C10 #17 2.993 0.078 0.264 -0.186 0.000 3.599 0.028 H2 #19 C2 #9 3.413 -0.022 0.060 -0.083 0.000 3.633 0.027 H2 #19 C6 #13 3.147 0.013 0.147 -0.135 0.000 3.599 0.028 H2 #19 C7 #14 2.891 0.156 0.388 -0.233 0.000 3.599 0.028 H2 #19 C8 #15 2.899 0.148 0.377 -0.229 0.000 3.599 0.028 H2 #19 C10 #17 2.711 0.412 0.763 -0.351 0.000 3.599 0.028 H3 #20 O5 #6 2.503 0.523 0.967 -0.444 0.000 3.325 0.035 H3 #20 C1 #8 3.019 0.077 0.260 -0.183 0.000 3.633 0.027 H3 #20 C2 #9 3.333 -0.015 0.081 -0.096 0.000 3.633 0.027 H3 #20 C3 #10 3.174 0.006 0.133 -0.127 0.000 3.599 0.028 H3 #20 C7 #14 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028 H3 #20 H1 #18 2.324 0.184 0.396 -0.212 0.000 2.970 0.022 H3 #20 H2 #19 2.931 -0.022 0.026 -0.047 0.000 2.970 0.022 H4 #21 O5 #6 3.327 -0.035 0.035 -0.070 0.000 3.325 0.035 H4 #21 C3 #10 3.213 -0.002 0.115 -0.118 0.000 3.599 0.028 H4 #21 C7 #14 2.964 0.096 0.294 -0.198 0.000 3.599 0.028 H4 #21 C8 #15 3.004 0.071 0.253 -0.182 0.000 3.599 0.028 H4 #21 H1 #18 2.872 -0.021 0.033 -0.054 0.000 2.970 0.022 H4 #21 H2 #19 2.281 0.242 0.481 -0.239 0.000 2.970 0.022 H5 #22 C1 #8 3.325 -0.014 0.083 -0.098 0.000 3.633 0.027 H5 #22 C2 #9 3.793 -0.026 0.016 -0.041 0.000 3.633 0.027 H5 #22 C3 #10 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028 H5 #22 C4 #11 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028 H5 #22 C8 #15 2.750 0.339 0.660 -0.321 0.000 3.599 0.028 H5 #22 C9 #16 2.933 0.119 0.331 -0.212 0.000 3.599 0.028 H5 #22 H3 #20 2.760 -0.015 0.054 -0.070 0.000 2.970 0.022 H5 #22 H4 #21 2.398 0.109 0.282 -0.173 0.000 2.970 0.022 H6 #23 C3 #10 2.956 0.101 0.303 -0.201 0.000 3.599 0.028 H6 #23 C4 #11 3.614 -0.028 0.027 -0.055 0.000 3.599 0.028 H6 #23 C6 #13 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H6 #23 C9 #16 2.703 0.429 0.788 -0.358 0.000 3.599 0.028 H6 #23 C10 #17 2.987 0.081 0.269 -0.188 0.000 3.599 0.028 H7 #24 C3 #10 2.835 0.216 0.480 -0.264 0.000 3.599 0.028 H7 #24 C4 #11 2.670 0.503 0.891 -0.388 0.000 3.599 0.028 H7 #24 C5 #12 2.741 0.355 0.683 -0.328 0.000 3.599 0.028 H7 #24 C6 #13 2.826 0.227 0.497 -0.270 0.000 3.599 0.028 H7 #24 C9 #16 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H7 #24 C10 #17 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H7 #24 H2 #19 2.245 0.302 0.567 -0.264 0.000 2.970 0.022 H7 #24 H4 #21 2.418 0.093 0.257 -0.164 0.000 2.970 0.022 H7 #24 H5 #22 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022 H8 #25 C3 #10 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028 H8 #25 C4 #11 3.885 -0.024 0.010 -0.034 0.000 3.599 0.028 H8 #25 C5 #12 3.531 -0.028 0.036 -0.064 0.000 3.599 0.028 H8 #25 C6 #13 2.807 0.252 0.533 -0.281 0.000 3.599 0.028 H8 #25 C9 #16 2.712 0.410 0.761 -0.351 0.000 3.599 0.028 H8 #25 H5 #22 2.571 0.017 0.127 -0.110 0.000 2.970 0.022 H9 #26 O5 #6 3.222 -0.034 0.053 -0.087 0.000 3.325 0.035 H9 #26 C1 #8 3.871 -0.024 0.012 -0.036 0.000 3.633 0.027 H9 #26 C3 #10 3.554 -0.028 0.033 -0.061 0.000 3.599 0.028 H9 #26 C6 #13 2.805 0.255 0.538 -0.283 0.000 3.599 0.028 H9 #26 C8 #15 2.726 0.383 0.723 -0.340 0.000 3.599 0.028 H9 #26 H5 #22 2.749 -0.014 0.057 -0.071 0.000 2.970 0.022 H9 #26 H6 #23 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #26 H8 #25 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H10 #27 S1 #1 3.329 -0.028 0.168 -0.195 0.000 3.643 0.054 H10 #27 O2 #3 2.612 0.336 0.694 -0.358 0.000 3.368 0.034 H10 #27 N1 #7 3.628 -0.029 0.024 -0.053 0.000 3.563 0.030 H10 #27 C2 #9 3.527 -0.027 0.040 -0.067 0.000 3.633 0.027 H10 #27 C3 #10 2.993 0.077 0.263 -0.186 0.000 3.599 0.028 H10 #27 C6 #13 3.514 -0.028 0.038 -0.066 0.000 3.599 0.028 H10 #27 C8 #15 2.677 0.488 0.869 -0.382 0.000 3.599 0.028 H10 #27 C10 #17 3.156 0.011 0.143 -0.132 0.000 3.599 0.028 H10 #27 H6 #23 2.441 0.077 0.232 -0.154 0.000 2.970 0.022 H10 #27 H8 #25 3.007 -0.021 0.018 -0.040 0.000 2.970 0.022 H11 #28 S1 #1 3.469 -0.049 0.101 -0.149 0.000 3.643 0.054 H11 #28 O2 #3 3.132 -0.025 0.086 -0.111 0.000 3.368 0.034 H11 #28 O4 #5 3.464 -0.033 0.018 -0.051 0.000 3.280 0.036 H11 #28 O5 #6 2.668 0.199 0.494 -0.295 0.000 3.325 0.035 H11 #28 N1 #7 2.884 0.143 0.377 -0.234 0.000 3.563 0.030 H11 #28 C1 #8 2.678 0.533 0.928 -0.395 0.000 3.633 0.027 H11 #28 C2 #9 2.665 0.566 0.973 -0.407 0.000 3.633 0.027 H11 #28 C3 #10 2.873 0.173 0.415 -0.242 0.000 3.599 0.028 H11 #28 C6 #13 2.875 0.171 0.411 -0.241 0.000 3.599 0.028 H11 #28 C8 #15 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H11 #28 C10 #17 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028 H12 #29 O1 #2 2.586 0.389 0.770 -0.382 0.000 3.368 0.034 H12 #29 O2 #3 3.445 -0.034 0.026 -0.059 0.000 3.368 0.034 H12 #29 O3 #4 2.891 0.023 0.198 -0.175 0.000 3.325 0.035 H12 #29 N1 #7 3.170 0.000 0.127 -0.127 0.000 3.563 0.030 H12 #29 C2 #9 2.976 0.105 0.306 -0.201 0.000 3.633 0.027 H12 #29 C4 #11 2.606 0.676 1.128 -0.452 0.000 3.599 0.028 H12 #29 C7 #14 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028 H12 #29 H1 #18 2.726 -0.012 0.063 -0.076 0.000 2.970 0.022 H12 #29 H2 #19 2.566 0.019 0.130 -0.112 0.000 2.970 0.022 H13 #30 O1 #2 3.228 -0.032 0.059 -0.091 0.000 3.368 0.034 H13 #30 O2 #3 2.679 0.226 0.531 -0.305 0.000 3.368 0.034 H13 #30 N1 #7 3.503 -0.030 0.037 -0.066 0.000 3.563 0.030 H13 #30 C2 #9 3.361 -0.018 0.073 -0.091 0.000 3.633 0.027 H13 #30 C4 #11 3.167 0.008 0.137 -0.129 0.000 3.599 0.028 H13 #30 C7 #14 2.762 0.319 0.631 -0.312 0.000 3.599 0.028 H13 #30 C8 #15 2.796 0.267 0.556 -0.289 0.000 3.599 0.028 H13 #30 C9 #16 3.301 -0.016 0.083 -0.099 0.000 3.599 0.028 H13 #30 H2 #19 3.029 -0.021 0.017 -0.038 0.000 2.970 0.022 H13 #30 H6 #23 2.270 0.260 0.506 -0.246 0.000 2.970 0.022 H13 #30 H7 #24 3.081 -0.020 0.013 -0.034 0.000 2.970 0.022 H13 #30 H10 #27 2.875 -0.021 0.033 -0.053 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-(5-O-SULFAMOYL-BETA-D-RIBOFURANOSYL)-1H-1,2,4-TRIAZOLE-3- 981051417 New Structure Name/Conformational Index: JAZVIP10 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 16 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N2 #2 N5A C1 #3 C5B N3 #4 N5B C2 #5 C5A C3 #6 C=SN S1 #7 S=C N4 #8 NC=S C4 #9 CR C5 #10 CR C6 #11 CR C7 #12 CR C8 #13 CR O1 #14 OR O2 #15 OR O3 #16 OR O4 #17 OSO2 S2 #18 SO3 O5 #19 O2S O6 #20 O2S N5 #21 NSO3 H1 #22 HC H2 #23 HNCS H3 #24 HNCS H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HOR H11 #32 HOR H12 #33 HNSO H13 #34 HNSO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N2 #2 65 C1 #3 64 N3 #4 66 C2 #5 63 C3 #6 3 S1 #7 16 N4 #8 10 C4 #9 1 C5 #10 1 C6 #11 1 C7 #12 1 C8 #13 1 O1 #14 6 O2 #15 6 O3 #16 6 O4 #17 6 S2 #18 18 O5 #19 32 O6 #20 32 N5 #21 43 H1 #22 5 H2 #23 28 H3 #24 28 H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 21 H11 #32 21 H12 #33 28 H13 #34 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 N3 #4 0.000 C2 #5 0.000 C3 #6 0.000 S1 #7 0.000 N4 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 O1 #14 0.000 O2 #15 0.000 O3 #16 0.000 O4 #17 0.000 S2 #18 0.000 O5 #19 0.000 O6 #20 0.000 N5 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.314 N2 #2 -0.707 C1 #3 0.430 N3 #4 -0.565 C2 #5 0.037 C3 #6 0.526 S1 #7 -0.380 N4 #8 -0.800 C4 #9 0.536 C5 #10 0.280 C6 #11 0.280 C7 #12 0.280 C8 #13 0.280 O1 #14 -0.680 O2 #15 -0.680 O3 #16 -0.560 O4 #17 -0.464 S2 #18 1.622 O5 #19 -0.650 O6 #20 -0.650 N5 #21 -0.978 H1 #22 0.150 H2 #23 0.370 H3 #24 0.370 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.400 H11 #32 0.400 H12 #33 0.420 H13 #34 0.420 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -26.12244 Bond Stretching 2.75687 Angle Bending 11.14159 Out-of-Plane Bending 0.00763 Stretch-Bend 1.24637 Bond Torsion Rotatable Bonds 4.44060 Ring Bonds 10.75271 Total Torsion 15.19331 Nonbonded vdW Repulsion 50.64354 vdW Attraction -36.02261 Net vdW 14.62093 Electrostatic -71.08913 RMS gradient = 2.42E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 39 65 0 1.357 1.339 0.018 0.118 5.513 N1 #1 C2 #5 39 63 0 1.359 1.364 -0.005 0.009 6.301 N1 #1 C4 #9 39 1 0 1.453 1.445 0.008 0.026 6.114 N2 #2 C1 #3 65 64 0 1.351 1.335 0.016 0.154 8.258 C1 #3 N3 #4 64 66 0 1.388 1.369 0.019 0.110 4.456 C1 #3 C3 #6 64 3 1 1.467 1.431 0.036 0.469 5.288 N3 #4 C2 #5 66 63 0 1.310 1.313 -0.003 0.007 8.326 C2 #5 H1 #22 63 5 0 1.082 1.080 0.002 0.001 5.531 C3 #6 S1 #7 3 16 0 1.660 1.665 -0.005 0.010 4.735 C3 #6 N4 #8 3 10 0 1.370 1.369 0.001 0.000 5.829 N4 #8 H2 #23 10 28 0 1.015 1.015 0.000 0.000 6.663 N4 #8 H3 #24 10 28 0 1.011 1.015 -0.004 0.009 6.663 C4 #9 C5 #10 1 1 0 1.526 1.508 0.018 0.093 4.258 C4 #9 O3 #16 1 6 0 1.440 1.418 0.022 0.173 5.047 C4 #9 H4 #25 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #10 C6 #11 1 1 0 1.521 1.508 0.013 0.051 4.258 C5 #10 O1 #14 1 6 0 1.431 1.418 0.013 0.057 5.047 C5 #10 H5 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #11 C7 #12 1 1 0 1.531 1.508 0.023 0.160 4.258 C6 #11 O2 #15 1 6 0 1.437 1.418 0.019 0.132 5.047 C6 #11 H6 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #12 C8 #13 1 1 0 1.530 1.508 0.022 0.140 4.258 C7 #12 O3 #16 1 6 0 1.453 1.418 0.035 0.404 5.047 C7 #12 H7 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #13 O4 #17 1 6 0 1.419 1.418 0.001 0.000 5.047 C8 #13 H8 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #13 H9 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 O1 #14 H10 #31 6 21 0 0.977 0.972 0.005 0.011 7.794 O2 #15 H11 #32 6 21 0 0.980 0.972 0.008 0.037 7.794 O4 #17 S2 #18 6 18 0 1.619 1.630 -0.011 0.047 5.326 S2 #18 O5 #19 18 32 0 1.443 1.450 -0.007 0.034 10.748 S2 #18 O6 #20 18 32 0 1.443 1.450 -0.007 0.042 10.748 S2 #18 N5 #21 18 43 0 1.670 1.710 -0.040 0.421 3.301 N5 #21 H12 #33 43 28 0 1.032 1.028 0.004 0.006 6.265 N5 #21 H13 #34 43 28 0 1.022 1.028 -0.006 0.017 6.265 TOTAL BOND STRAIN ENERGY = 2.7569 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 65 39 63 0 111.168 112.087 -0.919 0.024 1.284 N2 N1 #1 C4 65 39 1 0 122.920 118.049 4.871 0.558 1.111 C2 N1 #1 C4 63 39 1 0 125.844 123.380 2.464 0.112 0.854 N1 N2 #2 C1 39 65 64 0 101.842 101.550 0.292 0.003 1.738 N2 C1 #3 N3 65 64 66 0 113.403 115.369 -1.966 0.091 1.055 N2 C1 #3 C3 65 64 3 1 126.448 120.954 5.494 0.619 0.973 N3 C1 #3 C3 66 64 3 1 120.149 121.821 -1.672 0.059 0.949 C1 N3 #4 C2 64 66 63 0 103.948 103.779 0.169 0.001 1.206 N1 C2 #5 N3 39 63 66 0 109.632 110.865 -1.233 0.034 1.012 N1 C2 #5 H1 39 63 5 0 123.809 121.127 2.682 0.095 0.617 N3 C2 #5 H1 66 63 5 0 126.557 125.134 1.423 0.028 0.643 C1 C3 #6 S1 64 3 16 1 122.246 114.110 8.136 1.456 1.064 C1 C3 #6 N4 64 3 10 1 116.262 113.233 3.029 0.216 1.098 S1 C3 #6 N4 16 3 10 0 121.491 123.150 -1.659 0.061 1.005 C3 N4 #8 H2 3 10 28 0 119.562 120.277 -0.715 0.006 0.575 C3 N4 #8 H3 3 10 28 0 120.717 120.277 0.440 0.002 0.575 H2 N4 #8 H3 28 10 28 0 119.702 115.630 4.072 0.154 0.435 N1 C4 #9 C5 39 1 1 0 113.462 109.170 4.292 0.363 0.927 N1 C4 #9 O3 39 1 6 0 109.592 106.464 3.128 0.311 1.485 N1 C4 #9 H4 39 1 5 0 107.173 106.299 0.874 0.014 0.811 C5 C4 #9 O3 1 1 6 0 107.225 108.133 -0.908 0.018 0.992 C5 C4 #9 H4 1 1 5 0 111.246 110.549 0.697 0.007 0.636 O3 C4 #9 H4 6 1 5 0 108.027 108.577 -0.550 0.005 0.781 C4 C5 #10 C6 1 1 1 0 100.160 109.608 -9.448 1.775 0.851 C4 C5 #10 O1 1 1 6 0 113.858 108.133 5.725 0.684 0.992 C4 C5 #10 H5 1 1 5 0 112.682 110.549 2.133 0.062 0.636 C6 C5 #10 O1 1 1 6 0 110.435 108.133 2.302 0.113 0.992 C6 C5 #10 H5 1 1 5 0 110.625 110.549 0.076 0.000 0.636 O1 C5 #10 H5 6 1 5 0 108.847 108.577 0.270 0.001 0.781 C5 C6 #11 C7 1 1 1 0 103.524 109.608 -6.084 0.720 0.851 C5 C6 #11 O2 1 1 6 0 108.572 108.133 0.439 0.004 0.992 C5 C6 #11 H6 1 1 5 0 113.787 110.549 3.238 0.143 0.636 C7 C6 #11 O2 1 1 6 0 109.423 108.133 1.290 0.036 0.992 C7 C6 #11 H6 1 1 5 0 114.321 110.549 3.772 0.193 0.636 O2 C6 #11 H6 6 1 5 0 107.073 108.577 -1.504 0.039 0.781 C6 C7 #12 C8 1 1 1 0 113.855 109.608 4.247 0.327 0.851 C6 C7 #12 O3 1 1 6 0 106.779 108.133 -1.354 0.040 0.992 C6 C7 #12 H7 1 1 5 0 111.567 110.549 1.018 0.014 0.636 C8 C7 #12 O3 1 1 6 0 108.434 108.133 0.301 0.002 0.992 C8 C7 #12 H7 1 1 5 0 109.149 110.549 -1.400 0.028 0.636 O3 C7 #12 H7 6 1 5 0 106.744 108.577 -1.833 0.058 0.781 C7 C8 #13 O4 1 1 6 0 109.611 108.133 1.478 0.047 0.992 C7 C8 #13 H8 1 1 5 0 109.244 110.549 -1.305 0.024 0.636 C7 C8 #13 H9 1 1 5 0 110.273 110.549 -0.276 0.001 0.636 O4 C8 #13 H8 6 1 5 0 111.018 108.577 2.441 0.100 0.781 O4 C8 #13 H9 6 1 5 0 107.900 108.577 -0.677 0.008 0.781 H8 C8 #13 H9 5 1 5 0 108.781 108.836 -0.055 0.000 0.516 C5 O1 #14 H10 1 6 21 0 107.172 106.503 0.669 0.008 0.793 C6 O2 #15 H11 1 6 21 0 105.292 106.503 -1.211 0.026 0.793 C4 O3 #16 C7 1 6 1 0 107.777 106.926 0.851 0.019 1.197 C8 O4 #17 S2 1 6 18 0 118.890 116.346 2.544 0.191 1.370 O4 S2 #18 O5 6 18 32 0 108.878 108.063 0.815 0.027 1.837 O4 S2 #18 O6 6 18 32 0 107.745 108.063 -0.318 0.004 1.837 O4 S2 #18 N5 6 18 43 0 102.885 103.815 -0.930 0.031 1.644 O5 S2 #18 O6 32 18 32 0 121.730 120.924 0.806 0.022 1.569 O5 S2 #18 N5 32 18 43 0 107.701 108.548 -0.847 0.025 1.569 O6 S2 #18 N5 32 18 43 0 106.305 108.548 -2.243 0.176 1.569 S2 N5 #21 H12 18 43 28 0 109.587 116.881 -7.294 0.770 0.628 S2 N5 #21 H13 18 43 28 0 108.779 116.881 -8.102 0.955 0.628 H12 N5 #21 H13 28 43 28 0 107.983 112.596 -4.613 0.230 0.477 TOTAL ANGLE STRAIN ENERGY = 11.1416 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 65 39 63 0 111.168 -0.919 0.018 -0.020 0.506 C2 N1 #1 N2 63 39 65 0 111.168 -0.919 -0.005 0.008 0.741 N2 N1 #1 C4 65 39 1 0 122.920 4.871 0.018 0.064 0.300 C4 N1 #1 N2 1 39 65 0 122.920 4.871 0.008 0.029 0.300 C2 N1 #1 C4 63 39 1 0 125.844 2.464 -0.005 -0.014 0.500 C4 N1 #1 C2 1 39 63 0 125.844 2.464 0.008 0.015 0.313 N1 N2 #2 C1 39 65 64 0 101.842 0.292 0.018 0.007 0.528 C1 N2 #2 N1 64 65 39 0 101.842 0.292 0.016 0.008 0.644 N2 C1 #3 N3 65 64 66 0 113.403 -1.966 0.016 -0.033 0.406 N3 C1 #3 N2 66 64 65 0 113.403 -1.966 0.019 -0.006 0.066 N2 C1 #3 C3 65 64 3 1 126.448 5.494 0.016 0.068 0.300 C3 C1 #3 N2 3 64 65 1 126.448 5.494 0.036 0.151 0.300 N3 C1 #3 C3 66 64 3 1 120.149 -1.672 0.019 -0.024 0.300 C3 C1 #3 N3 3 64 66 1 120.149 -1.672 0.036 -0.046 0.300 C1 N3 #4 C2 64 66 63 0 103.948 0.169 0.019 -0.001 -0.173 C2 N3 #4 C1 63 66 64 0 103.948 0.169 -0.003 0.000 0.213 N1 C2 #5 N3 39 63 66 0 109.632 -1.233 -0.005 0.006 0.436 N3 C2 #5 N1 66 63 39 0 109.632 -1.233 -0.003 0.005 0.525 N1 C2 #5 H1 39 63 5 0 123.809 2.682 -0.005 -0.020 0.654 H1 C2 #5 N1 5 63 39 0 123.809 2.682 0.002 0.000 0.009 N3 C2 #5 H1 66 63 5 0 126.557 1.423 -0.003 -0.006 0.464 H1 C2 #5 N3 5 63 66 0 126.557 1.423 0.002 0.001 0.110 C1 C3 #6 S1 64 3 16 2 122.246 8.136 0.036 0.223 0.300 S1 C3 #6 C1 16 3 64 2 122.246 8.136 -0.005 -0.054 0.500 C1 C3 #6 N4 64 3 10 2 116.262 3.029 0.036 0.083 0.300 N4 C3 #6 C1 10 3 64 2 116.262 3.029 0.001 0.002 0.300 S1 C3 #6 N4 16 3 10 0 121.491 -1.659 -0.005 0.011 0.500 N4 C3 #6 S1 10 3 16 0 121.491 -1.659 0.001 -0.001 0.300 C3 N4 #8 H2 3 10 28 0 119.562 -0.715 0.001 0.000 0.137 H2 N4 #8 C3 28 10 3 0 119.562 -0.715 0.000 0.000 0.066 C3 N4 #8 H3 3 10 28 0 120.717 0.440 0.001 0.000 0.137 H3 N4 #8 C3 28 10 3 0 120.717 0.440 -0.004 0.000 0.066 H2 N4 #8 H3 28 10 28 0 119.702 4.072 0.000 0.000 0.081 H3 N4 #8 H2 28 10 28 0 119.702 4.072 -0.004 -0.004 0.081 N1 C4 #9 C5 39 1 1 0 113.462 4.292 0.008 0.050 0.595 C5 C4 #9 N1 1 1 39 0 113.462 4.292 0.018 0.028 0.144 N1 C4 #9 O3 39 1 6 0 109.592 3.128 0.008 0.018 0.300 O3 C4 #9 N1 6 1 39 0 109.592 3.128 0.022 0.053 0.300 N1 C4 #9 H4 39 1 5 0 107.173 0.874 0.008 0.010 0.607 H4 C4 #9 N1 5 1 39 0 107.173 0.874 0.004 0.001 0.092 C5 C4 #9 O3 1 1 6 0 107.225 -0.908 0.018 -0.007 0.173 O3 C4 #9 C5 6 1 1 0 107.225 -0.908 0.022 -0.021 0.417 C5 C4 #9 H4 1 1 5 0 111.246 0.697 0.018 0.007 0.227 H4 C4 #9 C5 5 1 1 0 111.246 0.697 0.004 0.001 0.070 O3 C4 #9 H4 6 1 5 0 108.027 -0.550 0.022 -0.013 0.436 H4 C4 #9 O3 5 1 6 0 108.027 -0.550 0.004 0.000 0.013 C4 C5 #10 C6 1 1 1 0 100.160 -9.448 0.018 -0.087 0.206 C6 C5 #10 C4 1 1 1 0 100.160 -9.448 0.013 -0.064 0.206 C4 C5 #10 O1 1 1 6 0 113.858 5.725 0.018 0.044 0.173 O1 C5 #10 C4 6 1 1 0 113.858 5.725 0.013 0.076 0.417 C4 C5 #10 H5 1 1 5 0 112.682 2.133 0.018 0.022 0.227 H5 C5 #10 C4 5 1 1 0 112.682 2.133 0.002 0.001 0.070 C6 C5 #10 O1 1 1 6 0 110.435 2.302 0.013 0.013 0.173 O1 C5 #10 C6 6 1 1 0 110.435 2.302 0.013 0.031 0.417 C6 C5 #10 H5 1 1 5 0 110.625 0.076 0.013 0.001 0.227 H5 C5 #10 C6 5 1 1 0 110.625 0.076 0.002 0.000 0.070 O1 C5 #10 H5 6 1 5 0 108.847 0.270 0.013 0.004 0.436 H5 C5 #10 O1 5 1 6 0 108.847 0.270 0.002 0.000 0.013 C5 C6 #11 C7 1 1 1 0 103.524 -6.084 0.013 -0.041 0.206 C7 C6 #11 C5 1 1 1 0 103.524 -6.084 0.023 -0.074 0.206 C5 C6 #11 O2 1 1 6 0 108.572 0.439 0.013 0.003 0.173 O2 C6 #11 C5 6 1 1 0 108.572 0.439 0.019 0.009 0.417 C5 C6 #11 H6 1 1 5 0 113.787 3.238 0.013 0.024 0.227 H6 C6 #11 C5 5 1 1 0 113.787 3.238 0.001 0.000 0.070 C7 C6 #11 O2 1 1 6 0 109.423 1.290 0.023 0.013 0.173 O2 C6 #11 C7 6 1 1 0 109.423 1.290 0.019 0.026 0.417 C7 C6 #11 H6 1 1 5 0 114.321 3.772 0.023 0.050 0.227 H6 C6 #11 C7 5 1 1 0 114.321 3.772 0.001 0.000 0.070 O2 C6 #11 H6 6 1 5 0 107.073 -1.504 0.019 -0.032 0.436 H6 C6 #11 O2 5 1 6 0 107.073 -1.504 0.001 0.000 0.013 C6 C7 #12 C8 1 1 1 0 113.855 4.247 0.023 0.051 0.206 C8 C7 #12 C6 1 1 1 0 113.855 4.247 0.022 0.048 0.206 C6 C7 #12 O3 1 1 6 0 106.779 -1.354 0.023 -0.014 0.173 O3 C7 #12 C6 6 1 1 0 106.779 -1.354 0.035 -0.049 0.417 C6 C7 #12 H7 1 1 5 0 111.567 1.018 0.023 0.014 0.227 H7 C7 #12 C6 5 1 1 0 111.567 1.018 0.003 0.000 0.070 C8 C7 #12 O3 1 1 6 0 108.434 0.301 0.022 0.003 0.173 O3 C7 #12 C8 6 1 1 0 108.434 0.301 0.035 0.011 0.417 C8 C7 #12 H7 1 1 5 0 109.149 -1.400 0.022 -0.017 0.227 H7 C7 #12 C8 5 1 1 0 109.149 -1.400 0.003 -0.001 0.070 O3 C7 #12 H7 6 1 5 0 106.744 -1.833 0.035 -0.069 0.436 H7 C7 #12 O3 5 1 6 0 106.744 -1.833 0.003 0.000 0.013 C7 C8 #13 O4 1 1 6 0 109.611 1.478 0.022 0.014 0.173 O4 C8 #13 C7 6 1 1 0 109.611 1.478 0.001 0.002 0.417 C7 C8 #13 H8 1 1 5 0 109.244 -1.305 0.022 -0.016 0.227 H8 C8 #13 C7 5 1 1 0 109.244 -1.305 0.003 -0.001 0.070 C7 C8 #13 H9 1 1 5 0 110.273 -0.276 0.022 -0.003 0.227 H9 C8 #13 C7 5 1 1 0 110.273 -0.276 0.002 0.000 0.070 O4 C8 #13 H8 6 1 5 0 111.018 2.441 0.001 0.003 0.436 H8 C8 #13 O4 5 1 6 0 111.018 2.441 0.003 0.000 0.013 O4 C8 #13 H9 6 1 5 0 107.900 -0.677 0.001 -0.001 0.436 H9 C8 #13 O4 5 1 6 0 107.900 -0.677 0.002 0.000 0.013 H8 C8 #13 H9 5 1 5 0 108.781 -0.055 0.003 0.000 0.115 H9 C8 #13 H8 5 1 5 0 108.781 -0.055 0.002 0.000 0.115 C5 O1 #14 H10 1 6 21 0 107.172 0.669 0.013 0.005 0.256 H10 O1 #14 C5 21 6 1 0 107.172 0.669 0.005 0.001 0.143 C6 O2 #15 H11 1 6 21 0 105.292 -1.211 0.019 -0.015 0.256 H11 O2 #15 C6 21 6 1 0 105.292 -1.211 0.008 -0.004 0.143 C4 O3 #16 C7 1 6 1 0 107.777 0.851 0.022 0.015 0.309 C7 O3 #16 C4 1 6 1 0 107.777 0.851 0.035 0.023 0.309 C8 O4 #17 S2 1 6 18 0 118.890 2.544 0.001 0.002 0.300 S2 O4 #17 C8 18 6 1 0 118.890 2.544 -0.011 -0.035 0.500 O4 S2 #18 O5 6 18 32 0 108.878 0.815 -0.011 -0.003 0.123 O5 S2 #18 O4 32 18 6 0 108.878 0.815 -0.007 -0.005 0.369 O4 S2 #18 O6 6 18 32 0 107.745 -0.318 -0.011 0.001 0.123 O6 S2 #18 O4 32 18 6 0 107.745 -0.318 -0.007 0.002 0.369 O4 S2 #18 N5 6 18 43 0 102.885 -0.930 -0.011 0.008 0.300 N5 S2 #18 O4 43 18 6 0 102.885 -0.930 -0.040 0.028 0.300 O5 S2 #18 O6 32 18 32 0 121.730 0.806 -0.007 -0.005 0.404 O6 S2 #18 O5 32 18 32 0 121.730 0.806 -0.007 -0.006 0.404 O5 S2 #18 N5 32 18 43 0 107.701 -0.847 -0.007 0.005 0.384 N5 S2 #18 O5 43 18 32 0 107.701 -0.847 -0.040 0.024 0.281 O6 S2 #18 N5 32 18 43 0 106.305 -2.243 -0.007 0.016 0.384 N5 S2 #18 O6 43 18 32 0 106.305 -2.243 -0.040 0.064 0.281 S2 N5 #21 H12 18 43 28 0 109.587 -7.294 -0.040 0.259 0.350 H12 N5 #21 S2 28 43 18 0 109.587 -7.294 0.004 -0.003 0.050 S2 N5 #21 H13 18 43 28 0 108.779 -8.102 -0.040 0.288 0.350 H13 N5 #21 S2 28 43 18 0 108.779 -8.102 -0.006 0.006 0.050 H12 N5 #21 H13 28 43 28 0 107.983 -4.613 0.004 -0.006 0.150 H13 N5 #21 H12 28 43 28 0 107.983 -4.613 -0.006 0.011 0.150 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2464 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C2 C4 #9 65 39 63 1 -2.388 0.003 0.020 N2 N1 C4 C2 #5 65 39 1 63 2.653 0.003 0.020 C2 N1 C4 N2 #2 63 39 1 65 -2.748 0.003 0.020 N2 C1 N3 C3 #6 65 64 66 3 0.205 0.000 0.040 N2 C1 C3 N3 #4 65 64 3 66 -0.234 0.000 0.040 N3 C1 C3 N2 #2 66 64 3 65 0.218 0.000 0.040 N1 C2 N3 H1 #22 39 63 66 5 -0.342 0.000 0.068 N1 C2 H1 N3 #4 39 63 5 66 0.388 0.000 0.068 N3 C2 H1 N1 #1 66 63 5 39 -0.401 0.000 0.068 C1 C3 S1 N4 #8 64 3 16 10 0.192 0.000 0.130 C1 C3 N4 S1 #7 64 3 10 16 -0.181 0.000 0.130 S1 C3 N4 C1 #3 16 3 10 64 0.191 0.000 0.130 C3 N4 H2 H3 #24 3 10 28 28 -1.363 -0.001 -0.019 C3 N4 H3 H2 #23 3 10 28 28 1.379 -0.001 -0.019 H2 N4 H3 C3 #6 28 10 28 3 -1.364 -0.001 -0.019 S2 N5 H12 H13 #34 18 43 28 28 56.838 0.000 0.000 S2 N5 H13 H12 #33 18 43 28 28 -56.411 0.000 0.000 H12 N5 H13 S2 #18 28 43 28 18 56.016 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0076 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 N3 39 65 64 66 0 -0.338 0.000 0.000 7.000 0.000 N1 N2 #2 C1 #3 C3 39 65 64 3 0 179.917 0.000 0.000 7.000 0.000 N1 C2 #5 N3 #4 C1 39 63 66 64 0 -0.853 0.002 0.000 7.000 0.000 N1 C4 #9 C5 #10 C6 39 1 1 1 0 157.304 0.094 0.000 0.000 0.300 N1 C4 #9 C5 #10 O1 39 1 1 6 0 -84.849 0.110 0.000 0.000 0.300 N1 C4 #9 C5 #10 H5 39 1 1 5 0 39.739 0.071 0.000 0.000 0.278 N1 C4 #9 O3 #16 C7 39 1 6 1 0 -145.344 0.124 0.000 0.000 0.200 N2 N1 #1 C2 #5 N3 65 39 63 66 0 0.714 0.001 0.000 4.000 0.000 N2 N1 #1 C2 #5 H1 65 39 63 5 0 -179.698 0.000 0.000 4.000 0.000 N2 N1 #1 C4 #9 C5 65 39 1 1 0 -60.381 0.000 0.000 0.000 0.000 N2 N1 #1 C4 #9 O3 65 39 1 6 0 59.429 0.000 0.000 0.000 0.000 N2 N1 #1 C4 #9 H4 65 39 1 5 0 176.417 0.000 0.000 0.000 0.000 N2 C1 #3 N3 #4 C2 65 64 66 63 0 0.762 0.001 0.000 7.000 0.000 N2 C1 #3 C3 #6 S1 65 64 3 16 1 -0.868 0.001 0.000 2.500 0.000 N2 C1 #3 C3 #6 N4 65 64 3 10 1 179.346 0.000 0.000 2.500 0.000 C1 N2 #2 N1 #1 C2 64 65 39 63 0 -0.212 0.000 0.000 4.000 0.000 C1 N2 #2 N1 #1 C4 64 65 39 1 0 176.942 0.011 0.000 4.000 0.000 C1 N3 #4 C2 #5 H1 64 66 63 5 0 179.573 0.000 0.000 7.000 0.000 C1 C3 #6 N4 #8 H2 64 3 10 28 2 0.806 0.001 0.000 6.000 0.000 C1 C3 #6 N4 #8 H3 64 3 10 28 2 179.221 0.001 0.000 6.000 0.000 N3 C1 #3 C3 #6 S1 66 64 3 16 1 179.403 0.000 0.000 2.500 0.000 N3 C1 #3 C3 #6 N4 66 64 3 10 1 -0.383 0.000 0.000 2.500 0.000 N3 C2 #5 N1 #1 C4 66 63 39 1 0 -176.339 0.016 0.000 4.000 0.000 C2 N1 #1 C4 #9 C5 63 39 1 1 0 116.345 -0.120 0.000 -0.080 -0.056 C2 N1 #1 C4 #9 O3 63 39 1 6 0 -123.845 0.000 0.000 0.000 0.000 C2 N1 #1 C4 #9 H4 63 39 1 5 0 -6.857 -0.109 0.000 0.000 -0.113 C2 N3 #4 C1 #3 C3 63 66 64 3 0 -179.476 0.001 0.000 7.000 0.000 S1 C3 #6 N4 #8 H2 16 3 10 28 0 -178.982 0.002 0.000 6.000 0.000 S1 C3 #6 N4 #8 H3 16 3 10 28 0 -0.567 0.001 0.000 6.000 0.000 C4 N1 #1 C2 #5 H1 1 39 63 5 0 3.249 0.013 0.000 4.000 0.000 C4 C5 #10 C6 #11 C7 1 1 1 1 5 -35.823 0.337 0.144 -0.547 1.126 C4 C5 #10 C6 #11 O2 1 1 1 6 0 80.385 1.430 -0.688 1.757 0.477 C4 C5 #10 C6 #11 H6 1 1 1 5 0 -160.499 0.011 0.639 -0.630 0.264 C4 C5 #10 O1 #14 H10 1 1 6 21 0 93.880 0.411 0.000 0.270 0.237 C4 O3 #16 C7 #12 C6 1 6 1 1 5 -2.009 -0.594 0.000 0.243 -0.596 C4 O3 #16 C7 #12 C8 1 6 1 1 0 121.067 1.144 -0.681 0.755 0.755 C4 O3 #16 C7 #12 H7 1 6 1 5 0 -121.459 0.938 0.571 0.319 0.570 C5 C4 #9 O3 #16 C7 1 1 6 1 5 -21.786 -0.389 0.000 0.243 -0.596 C5 C6 #11 C7 #12 C8 1 1 1 1 0 -94.925 0.931 0.103 0.681 0.332 C5 C6 #11 C7 #12 O3 1 1 1 6 5 24.708 0.034 0.000 0.000 0.054 C5 C6 #11 C7 #12 H7 1 1 1 5 0 140.987 0.014 0.639 -0.630 0.264 C5 C6 #11 O2 #15 H11 1 1 6 21 0 46.397 0.170 0.000 0.270 0.237 C6 C5 #10 C4 #9 O3 1 1 1 6 5 36.155 0.018 0.000 0.000 0.054 C6 C5 #10 C4 #9 H4 1 1 1 5 0 -81.760 -0.175 0.639 -0.630 0.264 C6 C5 #10 O1 #14 H10 1 1 6 21 0 -154.366 0.142 0.000 0.270 0.237 C6 C7 #12 C8 #13 O4 1 1 1 6 0 47.279 0.422 -0.688 1.757 0.477 C6 C7 #12 C8 #13 H8 1 1 1 5 0 169.126 0.004 0.639 -0.630 0.264 C6 C7 #12 C8 #13 H9 1 1 1 5 0 -71.370 -0.121 0.639 -0.630 0.264 C7 C6 #11 C5 #10 O1 1 1 1 6 0 -156.173 0.420 -0.688 1.757 0.477 C7 C6 #11 C5 #10 H5 1 1 1 5 0 83.257 -0.178 0.639 -0.630 0.264 C7 C6 #11 O2 #15 H11 1 1 6 21 0 158.734 0.102 0.000 0.270 0.237 C7 C8 #13 O4 #17 S2 1 1 6 18 0 142.466 0.138 0.000 0.000 0.200 C7 O3 #16 C4 #9 H4 1 6 1 5 0 98.206 0.961 0.571 0.319 0.570 C8 C7 #12 C6 #11 O2 1 1 1 6 0 149.470 0.651 -0.688 1.757 0.477 C8 C7 #12 C6 #11 H6 1 1 1 5 0 29.404 0.582 0.639 -0.630 0.264 C8 O4 #17 S2 #18 O5 1 6 18 32 0 40.287 0.024 0.000 0.000 0.100 C8 O4 #17 S2 #18 O6 1 6 18 32 0 174.155 0.002 0.000 0.000 0.100 C8 O4 #17 S2 #18 N5 1 6 18 43 0 -73.783 0.012 0.000 0.000 0.100 O1 C5 #10 C4 #9 O3 6 1 1 6 0 154.002 0.670 0.408 1.397 0.961 O1 C5 #10 C4 #9 H4 6 1 1 5 0 36.087 -0.124 -0.654 1.072 0.279 O1 C5 #10 C6 #11 O2 6 1 1 6 0 -39.966 1.178 0.408 1.397 0.961 O1 C5 #10 C6 #11 H6 6 1 1 5 0 79.151 0.710 -0.654 1.072 0.279 O2 C6 #11 C5 #10 H5 6 1 1 5 0 -160.535 0.167 -0.654 1.072 0.279 O2 C6 #11 C7 #12 O3 6 1 1 6 0 -90.897 2.101 0.408 1.397 0.961 O2 C6 #11 C7 #12 H7 6 1 1 5 0 25.382 -0.253 -0.654 1.072 0.279 O3 C4 #9 C5 #10 H5 6 1 1 5 0 -81.409 0.751 -0.654 1.072 0.279 O3 C7 #12 C6 #11 H6 6 1 1 5 0 149.037 0.384 -0.654 1.072 0.279 O3 C7 #12 C8 #13 O4 6 1 1 6 0 -71.414 1.607 0.408 1.397 0.961 O3 C7 #12 C8 #13 H8 6 1 1 5 0 50.434 0.119 -0.654 1.072 0.279 O3 C7 #12 C8 #13 H9 6 1 1 5 0 169.937 0.047 -0.654 1.072 0.279 O4 C8 #13 C7 #12 H7 6 1 1 5 0 172.661 0.025 -0.654 1.072 0.279 O4 S2 #18 N5 #21 H12 6 18 43 28 0 -44.302 0.056 0.000 0.000 0.350 O4 S2 #18 N5 #21 H13 6 18 43 28 0 -162.150 0.071 0.000 0.000 0.350 S2 O4 #17 C8 #13 H8 18 6 1 5 0 21.688 0.142 0.000 0.000 0.200 S2 O4 #17 C8 #13 H9 18 6 1 5 0 -97.426 0.138 0.000 0.000 0.200 O5 S2 #18 N5 #21 H12 32 18 43 28 0 -159.226 0.060 0.528 0.342 0.000 O5 S2 #18 N5 #21 H13 32 18 43 28 0 82.926 0.633 0.528 0.342 0.000 O6 S2 #18 N5 #21 H12 32 18 43 28 0 68.819 0.657 0.528 0.342 0.000 O6 S2 #18 N5 #21 H13 32 18 43 28 0 -49.028 0.632 0.528 0.342 0.000 H4 C4 #9 C5 #10 H5 5 1 1 5 0 160.675 -0.070 0.284 -1.386 0.314 H5 C5 #10 C6 #11 H6 5 1 1 5 0 -41.419 -0.289 0.284 -1.386 0.314 H5 C5 #10 O1 #14 H10 5 1 6 21 0 -32.739 0.616 0.596 -0.276 0.346 H6 C6 #11 C7 #12 H7 5 1 1 5 0 -94.684 -1.051 0.284 -1.386 0.314 H6 C6 #11 O2 #15 H11 5 1 6 21 0 -76.854 0.167 0.596 -0.276 0.346 H7 C7 #12 C8 #13 H8 5 1 1 5 0 -65.492 -0.940 0.284 -1.386 0.314 H7 C7 #12 C8 #13 H9 5 1 1 5 0 54.012 -0.674 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 15.1933 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -52.028 14.621 50.644 -36.023 -71.089 4.441 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #6 N1 #1 3.542 0.000 0.301 -0.301 11.451 3.984 0.070 C3 #6 C2 #5 3.522 0.070 0.426 -0.357 1.338 4.095 0.067 S1 #7 N1 #1 4.477 -0.121 0.095 -0.216 -8.753 4.387 0.123 S1 #7 N2 #2 3.172 2.699 4.554 -1.855 20.763 4.358 0.119 S1 #7 N3 #4 4.010 -0.080 0.241 -0.321 13.177 4.287 0.104 S1 #7 C2 #5 4.854 -0.104 0.042 -0.146 -0.939 4.459 0.128 N4 #8 N1 #1 4.467 -0.049 0.014 -0.063 -18.467 3.938 0.072 N4 #8 N2 #2 3.693 -0.063 0.139 -0.203 37.627 3.890 0.072 N4 #8 N3 #4 2.771 1.403 2.429 -1.026 39.929 3.767 0.070 N4 #8 C2 #5 4.047 -0.068 0.070 -0.137 -2.366 4.055 0.068 C4 #9 C1 #3 3.511 0.065 0.415 -0.350 16.105 4.075 0.067 C4 #9 N3 #4 3.582 -0.057 0.140 -0.196 -20.761 3.795 0.067 C5 #10 N2 #2 3.083 0.537 1.194 -0.657 -15.731 3.914 0.070 C5 #10 C1 #3 4.216 -0.064 0.043 -0.106 9.372 4.075 0.067 C5 #10 C2 #5 3.564 0.030 0.349 -0.318 0.704 4.075 0.067 C6 #11 N1 #1 3.651 -0.043 0.195 -0.238 5.917 3.961 0.070 C6 #11 N2 #2 4.225 -0.059 0.026 -0.085 -15.371 3.914 0.070 C7 #12 N1 #1 3.539 -0.007 0.284 -0.291 6.102 3.961 0.070 C7 #12 N2 #2 3.982 -0.069 0.056 -0.125 -16.297 3.914 0.070 C8 #13 N1 #1 4.263 -0.059 0.027 -0.086 6.769 3.961 0.070 C8 #13 N2 #2 4.221 -0.059 0.026 -0.085 -15.387 3.914 0.070 C8 #13 C4 #9 3.419 0.047 0.388 -0.340 10.768 3.938 0.068 C8 #13 C5 #10 3.283 0.177 0.619 -0.442 5.858 3.938 0.068 O1 #14 N1 #1 3.221 0.118 0.525 -0.407 -16.259 3.799 0.070 O1 #14 N2 #2 3.973 -0.063 0.033 -0.096 39.671 3.742 0.071 O1 #14 C2 #5 3.880 -0.062 0.075 -0.138 -2.097 3.936 0.063 O1 #14 C7 #12 3.650 -0.065 0.103 -0.168 -12.815 3.771 0.068 O2 #15 N1 #1 4.333 -0.046 0.013 -0.059 -16.178 3.799 0.070 O2 #15 C4 #9 2.912 0.704 1.429 -0.725 -30.619 3.771 0.068 O2 #15 C8 #13 3.738 -0.068 0.076 -0.144 -12.520 3.771 0.068 O2 #15 O1 #14 2.645 1.332 2.371 -1.040 42.730 3.558 0.076 O3 #16 N2 #2 2.951 0.535 1.199 -0.664 32.844 3.742 0.071 O3 #16 C1 #3 4.123 -0.058 0.034 -0.092 -19.162 3.936 0.063 O3 #16 C2 #5 3.491 0.004 0.278 -0.274 -1.438 3.936 0.063 O3 #16 O1 #14 3.640 -0.074 0.057 -0.132 25.705 3.558 0.076 O3 #16 O2 #15 3.119 0.029 0.389 -0.360 29.926 3.558 0.076 O4 #17 N1 #1 3.991 -0.064 0.037 -0.101 -11.964 3.799 0.070 O4 #17 N2 #2 3.610 -0.068 0.112 -0.180 29.738 3.742 0.071 O4 #17 C4 #9 3.472 -0.041 0.192 -0.233 -23.419 3.771 0.068 O4 #17 C5 #10 3.026 0.382 0.949 -0.567 -14.017 3.771 0.068 O4 #17 C6 #11 2.846 0.972 1.812 -0.840 -11.165 3.771 0.068 O4 #17 O3 #16 2.931 0.261 0.798 -0.538 21.696 3.558 0.076 S2 #18 N1 #1 4.691 -0.079 0.017 -0.096 35.667 3.990 0.139 S2 #18 N2 #2 3.868 -0.137 0.178 -0.315 -97.139 3.945 0.138 S2 #18 C1 #3 4.955 -0.066 0.011 -0.077 46.263 4.100 0.133 S2 #18 S1 #7 4.511 -0.232 0.169 -0.402 -44.866 4.391 0.240 S2 #18 C4 #9 4.605 -0.082 0.019 -0.101 61.962 3.968 0.135 S2 #18 C5 #10 4.378 -0.104 0.037 -0.141 34.052 3.968 0.135 S2 #18 C6 #11 4.440 -0.098 0.031 -0.129 33.580 3.968 0.135 S2 #18 C7 #12 3.834 -0.129 0.208 -0.337 29.120 3.968 0.135 S2 #18 O3 #16 4.015 -0.121 0.067 -0.188 -74.196 3.807 0.133 O5 #19 C7 #12 4.390 -0.043 0.010 -0.053 -13.611 3.795 0.069 O5 #19 C8 #13 2.916 0.772 1.533 -0.762 -15.283 3.795 0.069 O6 #20 N2 #2 4.065 -0.061 0.027 -0.088 37.077 3.767 0.072 O6 #20 S1 #7 4.070 -0.093 0.204 -0.297 19.908 4.287 0.106 O6 #20 C8 #13 3.789 -0.069 0.070 -0.139 -11.806 3.795 0.069 N5 #21 N1 #1 3.947 -0.072 0.070 -0.142 -25.514 3.938 0.072 N5 #21 N2 #2 2.981 0.839 1.649 -0.810 75.739 3.890 0.072 N5 #21 C1 #3 3.865 -0.061 0.125 -0.186 -35.674 4.055 0.068 N5 #21 C3 #6 4.133 -0.064 0.037 -0.102 -40.843 3.938 0.070 N5 #21 S1 #7 3.491 0.689 1.692 -1.002 34.848 4.358 0.119 N5 #21 C4 #9 4.246 -0.058 0.024 -0.082 -40.493 3.914 0.070 N5 #21 C7 #12 4.043 -0.067 0.046 -0.113 -22.215 3.914 0.070 N5 #21 C8 #13 3.198 0.281 0.800 -0.519 -20.996 3.914 0.070 N5 #21 O3 #16 3.630 -0.069 0.105 -0.174 49.425 3.742 0.071 H1 #22 N2 #2 3.270 -0.017 0.087 -0.104 -7.954 3.563 0.030 H1 #22 C1 #3 3.186 0.054 0.206 -0.153 4.965 3.793 0.025 H1 #22 C4 #9 2.827 0.226 0.495 -0.269 6.956 3.599 0.028 H2 #23 C1 #3 2.557 0.476 0.875 -0.398 15.198 3.403 0.031 H2 #23 N3 #4 2.366 -0.016 0.035 -0.051 -28.754 2.494 0.018 H2 #23 C2 #5 3.672 -0.026 0.012 -0.038 1.205 3.403 0.031 H3 #24 C1 #3 3.347 -0.031 0.039 -0.070 11.665 3.403 0.031 H3 #24 S1 #7 2.807 -0.026 0.044 -0.071 -12.257 2.912 0.028 H4 #25 N2 #2 3.332 -0.023 0.069 -0.092 0.000 3.563 0.030 H4 #25 C2 #5 2.577 1.189 1.784 -0.595 0.000 3.793 0.025 H4 #25 C6 #11 2.766 0.312 0.621 -0.309 0.000 3.599 0.028 H4 #25 C7 #12 2.891 0.155 0.388 -0.233 0.000 3.599 0.028 H4 #25 O1 #14 2.618 0.272 0.605 -0.333 0.000 3.325 0.035 H4 #25 O2 #15 2.774 0.090 0.319 -0.229 0.000 3.325 0.035 H4 #25 H1 #22 2.448 0.073 0.224 -0.152 0.000 2.970 0.022 H5 #26 N1 #1 2.666 0.583 1.003 -0.420 0.000 3.633 0.028 H5 #26 N2 #2 2.747 0.317 0.638 -0.321 0.000 3.563 0.030 H5 #26 C1 #3 3.909 -0.024 0.017 -0.040 0.000 3.793 0.025 H5 #26 C2 #5 3.834 -0.024 0.021 -0.046 0.000 3.793 0.025 H5 #26 C7 #12 2.835 0.215 0.479 -0.264 0.000 3.599 0.028 H5 #26 C8 #13 3.209 -0.002 0.117 -0.119 0.000 3.599 0.028 H5 #26 O2 #15 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035 H5 #26 O3 #16 2.852 0.040 0.232 -0.191 0.000 3.325 0.035 H5 #26 O4 #17 2.485 0.575 1.040 -0.465 0.000 3.325 0.035 H5 #26 S2 #18 3.640 -0.054 0.055 -0.109 0.000 3.643 0.054 H5 #26 H4 #25 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022 H6 #27 C4 #9 3.327 -0.018 0.075 -0.094 0.000 3.599 0.028 H6 #27 C8 #13 2.699 0.438 0.800 -0.362 0.000 3.599 0.028 H6 #27 O1 #14 2.890 0.023 0.199 -0.176 0.000 3.325 0.035 H6 #27 O3 #16 3.327 -0.035 0.035 -0.070 0.000 3.325 0.035 H6 #27 O4 #17 2.793 0.077 0.296 -0.220 0.000 3.325 0.035 H6 #27 H5 #26 2.455 0.068 0.217 -0.149 0.000 2.970 0.022 H7 #28 C4 #9 3.059 0.044 0.205 -0.162 0.000 3.599 0.028 H7 #28 C5 #10 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028 H7 #28 O2 #15 2.490 0.561 1.021 -0.459 0.000 3.325 0.035 H7 #28 O4 #17 3.346 -0.035 0.032 -0.068 0.000 3.325 0.035 H7 #28 H6 #27 2.808 -0.018 0.044 -0.062 0.000 2.970 0.022 H8 #29 C4 #9 3.836 -0.025 0.012 -0.037 0.000 3.599 0.028 H8 #29 C6 #11 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028 H8 #29 O3 #16 2.584 0.334 0.695 -0.362 0.000 3.325 0.035 H8 #29 S2 #18 2.663 1.168 1.991 -0.823 0.000 3.643 0.054 H8 #29 O5 #19 2.671 0.238 0.548 -0.310 0.000 3.368 0.034 H8 #29 N5 #21 2.842 0.186 0.444 -0.258 0.000 3.563 0.030 H8 #29 H7 #28 2.514 0.038 0.166 -0.128 0.000 2.970 0.022 H9 #30 C6 #11 2.914 0.135 0.356 -0.221 0.000 3.599 0.028 H9 #30 O3 #16 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035 H9 #30 S2 #18 3.149 0.046 0.326 -0.280 0.000 3.643 0.054 H9 #30 O5 #19 3.086 -0.019 0.103 -0.122 0.000 3.368 0.034 H9 #30 H6 #27 2.698 -0.009 0.072 -0.081 0.000 2.970 0.022 H9 #30 H7 #28 2.454 0.069 0.218 -0.149 0.000 2.970 0.022 H10 #31 N1 #1 3.218 -0.033 0.047 -0.080 12.762 3.299 0.034 H10 #31 C4 #9 2.907 0.002 0.146 -0.144 18.044 3.276 0.033 H10 #31 C6 #11 3.219 -0.033 0.041 -0.074 8.532 3.276 0.033 H10 #31 H5 #26 2.148 0.232 0.463 -0.231 0.000 2.792 0.021 H11 #32 C4 #9 3.173 -0.032 0.050 -0.081 22.073 3.276 0.033 H11 #32 C5 #10 2.418 0.632 1.103 -0.472 11.302 3.276 0.033 H11 #32 C7 #12 3.223 -0.033 0.041 -0.074 8.522 3.276 0.033 H11 #32 O1 #14 2.104 0.027 0.134 -0.107 -41.937 2.469 0.019 H11 #32 H4 #25 2.954 -0.019 0.010 -0.029 0.000 2.792 0.021 H11 #32 H6 #27 2.368 0.035 0.159 -0.123 0.000 2.792 0.021 H12 #33 N1 #1 2.976 -0.010 0.123 -0.133 14.474 3.299 0.034 H12 #33 N2 #2 1.949 0.273 0.497 -0.224 -49.306 2.602 0.017 H12 #33 C1 #3 2.890 0.050 0.232 -0.181 20.399 3.403 0.031 H12 #33 C3 #6 3.356 -0.032 0.026 -0.059 21.542 3.299 0.033 H12 #33 S1 #7 3.054 -0.026 0.015 -0.041 -17.073 2.912 0.028 H12 #33 C4 #9 3.461 -0.030 0.016 -0.046 21.277 3.276 0.033 H12 #33 C8 #13 3.310 -0.033 0.029 -0.062 11.622 3.276 0.033 H13 #34 S1 #7 2.966 -0.027 0.022 -0.049 -17.574 2.912 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-AMINO-9-(BETA-D-RIBOFURANOSYL)-9H-PURINE-6-SULFONAMIDE (A 981051417 New Structure Name/Conformational Index: JAZZOZ10 RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 22 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C1 #2 CB N2 #3 NPYD C2 #4 C5A C3 #5 C5B C4 #6 CB N3 #7 N5B C5 #8 C5A N4 #9 NPYL N5 #10 NC=N S1 #11 SO2N O1 #12 O2S O2 #13 O2S N6 #14 NSO2 C6 #15 CR C7 #16 CR C8 #17 CR C9 #18 CR C10 #19 CR O3 #20 OR O4 #21 OR O5 #22 OR O6 #23 OR H1 #24 HC H2 #25 HNCN H3 #26 HNCN H4 #27 HNSO H5 #28 HNSO H6 #29 HC H7 #30 HC H8 #31 HC H9 #32 HC H10 #33 HC H11 #34 HC H12 #35 HOR H13 #36 HOR H14 #37 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C1 #2 37 N2 #3 38 C2 #4 63 C3 #5 64 C4 #6 37 N3 #7 66 C5 #8 63 N4 #9 39 N5 #10 40 S1 #11 18 O1 #12 32 O2 #13 32 N6 #14 43 C6 #15 1 C7 #16 1 C8 #17 1 C9 #18 1 C10 #19 1 O3 #20 6 O4 #21 6 O5 #22 6 O6 #23 6 H1 #24 5 H2 #25 28 H3 #26 28 H4 #27 28 H5 #28 28 H6 #29 5 H7 #30 5 H8 #31 5 H9 #32 5 H10 #33 5 H11 #34 5 H12 #35 21 H13 #36 21 H14 #37 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 N4 #9 0.000 N5 #10 0.000 S1 #11 0.000 O1 #12 0.000 O2 #13 0.000 N6 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 O3 #20 0.000 O4 #21 0.000 O5 #22 0.000 O6 #23 0.000 H1 #24 0.000 H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000 H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000 H10 #33 0.000 H11 #34 0.000 H12 #35 0.000 H13 #36 0.000 H14 #37 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C1 #2 0.720 N2 #3 -0.567 C2 #4 0.105 C3 #5 0.227 C4 #6 0.301 N3 #7 -0.565 C5 #8 0.037 N4 #9 0.048 N5 #10 -0.900 S1 #11 1.447 O1 #12 -0.650 O2 #13 -0.650 N6 #14 -0.978 C6 #15 0.536 C7 #16 0.280 C8 #17 0.280 C9 #18 0.280 C10 #19 0.280 O3 #20 -0.680 O4 #21 -0.680 O5 #22 -0.560 O6 #23 -0.680 H1 #24 0.150 H2 #25 0.400 H3 #26 0.400 H4 #27 0.420 H5 #28 0.420 H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000 H10 #33 0.000 H11 #34 0.000 H12 #35 0.400 H13 #36 0.400 H14 #37 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -32.67298 Bond Stretching 2.51341 Angle Bending 17.86609 Out-of-Plane Bending 0.46464 Stretch-Bend 0.35118 Bond Torsion Rotatable Bonds -6.76032 Ring Bonds 10.98561 Total Torsion 4.22528 Nonbonded vdW Repulsion 63.80012 vdW Attraction -40.70015 Net vdW 23.09997 Electrostatic -81.19355 RMS gradient = 3.75E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 38 37 0 1.338 1.333 0.005 0.010 5.737 N1 #1 C4 #6 38 37 0 1.370 1.333 0.037 0.527 5.737 C1 #2 N2 #3 37 38 0 1.341 1.333 0.008 0.029 5.737 C1 #2 N5 #10 37 40 0 1.375 1.398 -0.023 0.244 6.168 N2 #3 C2 #4 38 63 0 1.343 1.330 0.013 0.091 7.299 C2 #4 C3 #5 63 64 0 1.385 1.377 0.008 0.035 7.118 C2 #4 N4 #9 63 39 0 1.369 1.364 0.005 0.012 6.301 C3 #5 C4 #6 64 37 0 1.380 1.379 0.001 0.001 6.161 C3 #5 N3 #7 64 66 0 1.372 1.369 0.003 0.004 4.456 C4 #6 S1 #11 37 18 0 1.756 1.770 -0.014 0.045 3.281 N3 #7 C5 #8 66 63 0 1.316 1.313 0.003 0.007 8.326 C5 #8 N4 #9 63 39 0 1.371 1.364 0.007 0.019 6.301 C5 #8 H1 #24 63 5 0 1.084 1.080 0.004 0.005 5.531 N4 #9 C6 #15 39 1 0 1.449 1.445 0.004 0.006 6.114 N5 #10 H2 #25 40 28 0 1.012 1.018 -0.006 0.017 6.576 N5 #10 H3 #26 40 28 0 1.009 1.018 -0.009 0.037 6.576 S1 #11 O1 #12 18 32 0 1.447 1.450 -0.003 0.009 10.748 S1 #11 O2 #13 18 32 0 1.444 1.450 -0.006 0.026 10.748 S1 #11 N6 #14 18 43 0 1.706 1.710 -0.004 0.005 3.301 N6 #14 H4 #27 43 28 0 1.025 1.028 -0.003 0.003 6.265 N6 #14 H5 #28 43 28 0 1.021 1.028 -0.007 0.025 6.265 C6 #15 C7 #16 1 1 0 1.528 1.508 0.020 0.120 4.258 C6 #15 O5 #22 1 6 0 1.441 1.418 0.023 0.180 5.047 C6 #15 H6 #29 1 5 0 1.097 1.093 0.004 0.007 4.766 C7 #16 C8 #17 1 1 0 1.520 1.508 0.012 0.041 4.258 C7 #16 O3 #20 1 6 0 1.429 1.418 0.011 0.045 5.047 C7 #16 H7 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #17 C9 #18 1 1 0 1.531 1.508 0.023 0.154 4.258 C8 #17 O4 #21 1 6 0 1.438 1.418 0.020 0.141 5.047 C8 #17 H8 #31 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #18 C10 #19 1 1 0 1.531 1.508 0.023 0.150 4.258 C9 #18 O5 #22 1 6 0 1.452 1.418 0.034 0.391 5.047 C9 #18 H9 #32 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #19 O6 #23 1 6 0 1.425 1.418 0.007 0.019 5.047 C10 #19 H10 #33 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #19 H11 #34 1 5 0 1.094 1.093 0.001 0.000 4.766 O3 #20 H12 #35 6 21 0 0.976 0.972 0.004 0.008 7.794 O4 #21 H13 #36 6 21 0 0.979 0.972 0.007 0.025 7.794 O6 #23 H14 #37 6 21 0 0.984 0.972 0.012 0.075 7.794 TOTAL BOND STRAIN ENERGY = 2.5134 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 37 38 37 0 117.437 115.406 2.031 0.097 1.085 N1 C1 #2 N2 38 37 38 0 126.591 128.938 -2.347 0.089 0.725 N1 C1 #2 N5 38 37 40 0 116.921 123.755 -6.834 1.099 1.024 N2 C1 #2 N5 38 37 40 0 116.473 123.755 -7.282 1.251 1.024 C1 N2 #3 C2 37 38 63 0 113.122 110.181 2.941 0.228 1.230 N2 C2 #4 C3 38 63 64 0 126.889 126.513 0.376 0.003 0.910 N2 C2 #4 N4 38 63 39 0 127.994 124.814 3.180 0.221 1.022 C3 C2 #4 N4 64 63 39 0 105.116 107.255 -2.139 0.083 0.813 C2 C3 #5 C4 63 64 37 0 114.610 117.966 -3.356 0.229 0.906 C2 C3 #5 N3 63 64 66 0 110.622 111.621 -0.999 0.023 1.038 C4 C3 #5 N3 37 64 66 0 134.766 130.337 4.429 0.352 0.845 N1 C4 #6 C3 38 37 64 0 121.338 116.605 4.733 0.508 1.070 N1 C4 #6 S1 38 37 18 0 115.039 106.908 8.131 1.747 1.278 C3 C4 #6 S1 64 37 18 0 123.619 117.029 6.590 0.886 0.975 C3 N3 #7 C5 64 66 63 0 105.175 103.779 1.396 0.051 1.206 N3 C5 #8 N4 66 63 39 0 111.880 110.865 1.015 0.023 1.012 N3 C5 #8 H1 66 63 5 0 125.294 125.134 0.160 0.000 0.643 N4 C5 #8 H1 39 63 5 0 122.826 121.127 1.699 0.039 0.617 C2 N4 #9 C5 63 39 63 0 107.203 109.599 -2.396 0.147 1.152 C2 N4 #9 C6 63 39 1 0 127.737 123.380 4.357 0.345 0.854 C5 N4 #9 C6 63 39 1 0 125.055 123.380 1.675 0.052 0.854 C1 N5 #10 H2 37 40 28 0 112.300 110.288 2.012 0.058 0.662 C1 N5 #10 H3 37 40 28 0 112.489 110.288 2.201 0.069 0.662 H2 N5 #10 H3 28 40 28 0 117.143 109.160 7.983 0.739 0.560 C4 S1 #11 O1 37 18 32 0 108.742 105.280 3.462 0.384 1.497 C4 S1 #11 O2 37 18 32 0 109.407 105.280 4.127 0.543 1.497 C4 S1 #11 N6 37 18 43 0 102.388 99.200 3.188 0.308 1.416 O1 S1 #11 O2 32 18 32 0 123.537 120.924 2.613 0.231 1.569 O1 S1 #11 N6 32 18 43 0 104.229 108.548 -4.319 0.661 1.569 O2 S1 #11 N6 32 18 43 0 106.368 108.548 -2.180 0.166 1.569 S1 N6 #14 H4 18 43 28 0 108.747 116.881 -8.134 0.963 0.628 S1 N6 #14 H5 18 43 28 0 107.827 116.881 -9.054 1.200 0.628 H4 N6 #14 H5 28 43 28 0 111.308 112.596 -1.288 0.018 0.477 N4 C6 #15 C7 39 1 1 0 114.258 109.170 5.088 0.507 0.927 N4 C6 #15 O5 39 1 6 0 109.300 106.464 2.836 0.257 1.485 N4 C6 #15 H6 39 1 5 0 107.346 106.299 1.047 0.019 0.811 C7 C6 #15 O5 1 1 6 0 106.805 108.133 -1.328 0.039 0.992 C7 C6 #15 H6 1 1 5 0 111.116 110.549 0.567 0.004 0.636 O5 C6 #15 H6 6 1 5 0 107.847 108.577 -0.730 0.009 0.781 C6 C7 #16 C8 1 1 1 0 100.503 109.608 -9.105 1.645 0.851 C6 C7 #16 O3 1 1 6 0 113.246 108.133 5.113 0.548 0.992 C6 C7 #16 H7 1 1 5 0 111.942 110.549 1.393 0.027 0.636 C8 C7 #16 O3 1 1 6 0 110.935 108.133 2.802 0.167 0.992 C8 C7 #16 H7 1 1 5 0 111.289 110.549 0.740 0.008 0.636 O3 C7 #16 H7 6 1 5 0 108.777 108.577 0.200 0.001 0.781 C7 C8 #17 C9 1 1 1 0 103.474 109.608 -6.134 0.732 0.851 C7 C8 #17 O4 1 1 6 0 108.989 108.133 0.856 0.016 0.992 C7 C8 #17 H8 1 1 5 0 113.590 110.549 3.041 0.126 0.636 C9 C8 #17 O4 1 1 6 0 109.237 108.133 1.104 0.026 0.992 C9 C8 #17 H8 1 1 5 0 114.425 110.549 3.876 0.204 0.636 O4 C8 #17 H8 6 1 5 0 107.006 108.577 -1.571 0.043 0.781 C8 C9 #18 C10 1 1 1 0 113.353 109.608 3.745 0.255 0.851 C8 C9 #18 O5 1 1 6 0 107.045 108.133 -1.088 0.026 0.992 C8 C9 #18 H9 1 1 5 0 111.432 110.549 0.883 0.011 0.636 C10 C9 #18 O5 1 1 6 0 108.636 108.133 0.503 0.005 0.992 C10 C9 #18 H9 1 1 5 0 109.095 110.549 -1.454 0.030 0.636 O5 C9 #18 H9 6 1 5 0 107.034 108.577 -1.543 0.041 0.781 C9 C10 #19 O6 1 1 6 0 111.513 108.133 3.380 0.243 0.992 C9 C10 #19 H10 1 1 5 0 110.822 110.549 0.273 0.001 0.636 C9 C10 #19 H11 1 1 5 0 110.393 110.549 -0.156 0.000 0.636 O6 C10 #19 H10 6 1 5 0 107.689 108.577 -0.888 0.014 0.781 O6 C10 #19 H11 6 1 5 0 107.740 108.577 -0.837 0.012 0.781 H10 C10 #19 H11 5 1 5 0 108.562 108.836 -0.274 0.001 0.516 C7 O3 #20 H12 1 6 21 0 107.154 106.503 0.651 0.007 0.793 C8 O4 #21 H13 1 6 21 0 106.496 106.503 -0.007 0.000 0.793 C6 O5 #22 C9 1 6 1 0 107.816 106.926 0.890 0.021 1.197 C10 O6 #23 H14 1 6 21 0 105.716 106.503 -0.787 0.011 0.793 TOTAL ANGLE STRAIN ENERGY = 17.8661 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 37 38 37 0 117.437 2.031 0.005 -0.009 -0.342 C4 N1 #1 C1 37 38 37 0 117.437 2.031 0.037 -0.065 -0.342 N1 C1 #2 N2 38 37 38 0 126.591 -2.347 0.005 0.015 -0.516 N2 C1 #2 N1 38 37 38 0 126.591 -2.347 0.008 0.026 -0.516 N1 C1 #2 N5 38 37 40 0 116.921 -6.834 0.005 -0.026 0.300 N5 C1 #2 N1 40 37 38 0 116.921 -6.834 -0.023 0.118 0.300 N2 C1 #2 N5 38 37 40 0 116.473 -7.282 0.008 -0.046 0.300 N5 C1 #2 N2 40 37 38 0 116.473 -7.282 -0.023 0.126 0.300 C1 N2 #3 C2 37 38 63 0 113.122 2.941 0.008 0.019 0.300 C2 N2 #3 C1 63 38 37 0 113.122 2.941 0.013 0.030 0.300 N2 C2 #4 C3 38 63 64 0 126.889 0.376 0.013 0.004 0.300 C3 C2 #4 N2 64 63 38 0 126.889 0.376 0.008 0.002 0.300 N2 C2 #4 N4 38 63 39 0 127.994 3.180 0.013 0.032 0.300 N4 C2 #4 N2 39 63 38 0 127.994 3.180 0.005 0.012 0.300 C3 C2 #4 N4 64 63 39 0 105.116 -2.139 0.008 -0.018 0.409 N4 C2 #4 C3 39 63 64 0 105.116 -2.139 0.005 -0.011 0.422 C2 C3 #5 C4 63 64 37 0 114.610 -3.356 0.008 -0.021 0.299 C4 C3 #5 C2 37 64 63 0 114.610 -3.356 0.001 -0.001 0.059 C2 C3 #5 N3 63 64 66 0 110.622 -0.999 0.008 -0.004 0.171 N3 C3 #5 C2 66 64 63 0 110.622 -0.999 0.003 -0.001 0.078 C4 C3 #5 N3 37 64 66 0 134.766 4.429 0.001 0.005 0.300 N3 C3 #5 C4 66 64 37 0 134.766 4.429 0.003 0.011 0.300 N1 C4 #6 C3 38 37 64 0 121.338 4.733 0.037 0.132 0.300 C3 C4 #6 N1 64 37 38 0 121.338 4.733 0.001 0.005 0.300 N1 C4 #6 S1 38 37 18 0 115.039 8.131 0.037 0.227 0.300 S1 C4 #6 N1 18 37 38 0 115.039 8.131 -0.014 -0.138 0.500 C3 C4 #6 S1 64 37 18 0 123.619 6.590 0.001 0.007 0.300 S1 C4 #6 C3 18 37 64 0 123.619 6.590 -0.014 -0.112 0.500 C3 N3 #7 C5 64 66 63 0 105.175 1.396 0.003 -0.002 -0.173 C5 N3 #7 C3 63 66 64 0 105.175 1.396 0.003 0.002 0.213 N3 C5 #8 N4 66 63 39 0 111.880 1.015 0.003 0.004 0.525 N4 C5 #8 N3 39 63 66 0 111.880 1.015 0.007 0.007 0.436 N3 C5 #8 H1 66 63 5 0 125.294 0.160 0.003 0.001 0.464 H1 C5 #8 N3 5 63 66 0 125.294 0.160 0.004 0.000 0.110 N4 C5 #8 H1 39 63 5 0 122.826 1.699 0.007 0.018 0.654 H1 C5 #8 N4 5 63 39 0 122.826 1.699 0.004 0.000 0.009 C2 N4 #9 C5 63 39 63 0 107.203 -2.396 0.005 -0.014 0.469 C5 N4 #9 C2 63 39 63 0 107.203 -2.396 0.007 -0.018 0.469 C2 N4 #9 C6 63 39 1 0 127.737 4.357 0.005 0.028 0.500 C6 N4 #9 C2 1 39 63 0 127.737 4.357 0.004 0.012 0.313 C5 N4 #9 C6 63 39 1 0 125.055 1.675 0.007 0.014 0.500 C6 N4 #9 C5 1 39 63 0 125.055 1.675 0.004 0.005 0.313 C1 N5 #10 H2 37 40 28 0 112.300 2.012 -0.023 -0.049 0.423 H2 N5 #10 C1 28 40 37 0 112.300 2.012 -0.006 -0.006 0.186 C1 N5 #10 H3 37 40 28 0 112.489 2.201 -0.023 -0.054 0.423 H3 N5 #10 C1 28 40 37 0 112.489 2.201 -0.009 -0.009 0.186 H2 N5 #10 H3 28 40 28 0 117.143 7.983 -0.006 -0.011 0.094 H3 N5 #10 H2 28 40 28 0 117.143 7.983 -0.009 -0.017 0.094 C4 S1 #11 O1 37 18 32 0 108.742 3.462 -0.014 -0.035 0.300 O1 S1 #11 C4 32 18 37 0 108.742 3.462 -0.003 -0.009 0.300 C4 S1 #11 O2 37 18 32 0 109.407 4.127 -0.014 -0.042 0.300 O2 S1 #11 C4 32 18 37 0 109.407 4.127 -0.006 -0.018 0.300 C4 S1 #11 N6 37 18 43 0 102.388 3.188 -0.014 -0.033 0.300 N6 S1 #11 C4 43 18 37 0 102.388 3.188 -0.004 -0.010 0.300 O1 S1 #11 O2 32 18 32 0 123.537 2.613 -0.003 -0.009 0.404 O2 S1 #11 O1 32 18 32 0 123.537 2.613 -0.006 -0.015 0.404 O1 S1 #11 N6 32 18 43 0 104.229 -4.319 -0.003 0.014 0.384 N6 S1 #11 O1 43 18 32 0 104.229 -4.319 -0.004 0.013 0.281 O2 S1 #11 N6 32 18 43 0 106.368 -2.180 -0.006 0.012 0.384 N6 S1 #11 O2 43 18 32 0 106.368 -2.180 -0.004 0.007 0.281 S1 N6 #14 H4 18 43 28 0 108.747 -8.134 -0.004 0.031 0.350 H4 N6 #14 S1 28 43 18 0 108.747 -8.134 -0.003 0.003 0.050 S1 N6 #14 H5 18 43 28 0 107.827 -9.054 -0.004 0.035 0.350 H5 N6 #14 S1 28 43 18 0 107.827 -9.054 -0.007 0.008 0.050 H4 N6 #14 H5 28 43 28 0 111.308 -1.288 -0.003 0.001 0.150 H5 N6 #14 H4 28 43 28 0 111.308 -1.288 -0.007 0.004 0.150 N4 C6 #15 C7 39 1 1 0 114.258 5.088 0.004 0.028 0.595 C7 C6 #15 N4 1 1 39 0 114.258 5.088 0.020 0.037 0.144 N4 C6 #15 O5 39 1 6 0 109.300 2.836 0.004 0.008 0.300 O5 C6 #15 N4 6 1 39 0 109.300 2.836 0.023 0.049 0.300 N4 C6 #15 H6 39 1 5 0 107.346 1.047 0.004 0.006 0.607 H6 C6 #15 N4 5 1 39 0 107.346 1.047 0.004 0.001 0.092 C7 C6 #15 O5 1 1 6 0 106.805 -1.328 0.020 -0.012 0.173 O5 C6 #15 C7 6 1 1 0 106.805 -1.328 0.023 -0.032 0.417 C7 C6 #15 H6 1 1 5 0 111.116 0.567 0.020 0.007 0.227 H6 C6 #15 C7 5 1 1 0 111.116 0.567 0.004 0.000 0.070 O5 C6 #15 H6 6 1 5 0 107.847 -0.730 0.023 -0.018 0.436 H6 C6 #15 O5 5 1 6 0 107.847 -0.730 0.004 0.000 0.013 C6 C7 #16 C8 1 1 1 0 100.503 -9.105 0.020 -0.095 0.206 C8 C7 #16 C6 1 1 1 0 100.503 -9.105 0.012 -0.055 0.206 C6 C7 #16 O3 1 1 6 0 113.246 5.113 0.020 0.045 0.173 O3 C7 #16 C6 6 1 1 0 113.246 5.113 0.011 0.060 0.417 C6 C7 #16 H7 1 1 5 0 111.942 1.393 0.020 0.016 0.227 H7 C7 #16 C6 5 1 1 0 111.942 1.393 0.002 0.000 0.070 C8 C7 #16 O3 1 1 6 0 110.935 2.802 0.012 0.014 0.173 O3 C7 #16 C8 6 1 1 0 110.935 2.802 0.011 0.033 0.417 C8 C7 #16 H7 1 1 5 0 111.289 0.740 0.012 0.005 0.227 H7 C7 #16 C8 5 1 1 0 111.289 0.740 0.002 0.000 0.070 O3 C7 #16 H7 6 1 5 0 108.777 0.200 0.011 0.002 0.436 H7 C7 #16 O3 5 1 6 0 108.777 0.200 0.002 0.000 0.013 C7 C8 #17 C9 1 1 1 0 103.474 -6.134 0.012 -0.037 0.206 C9 C8 #17 C7 1 1 1 0 103.474 -6.134 0.023 -0.073 0.206 C7 C8 #17 O4 1 1 6 0 108.989 0.856 0.012 0.004 0.173 O4 C8 #17 C7 6 1 1 0 108.989 0.856 0.020 0.018 0.417 C7 C8 #17 H8 1 1 5 0 113.590 3.041 0.012 0.020 0.227 H8 C8 #17 C7 5 1 1 0 113.590 3.041 0.000 0.000 0.070 C9 C8 #17 O4 1 1 6 0 109.237 1.104 0.023 0.011 0.173 O4 C8 #17 C9 6 1 1 0 109.237 1.104 0.020 0.023 0.417 C9 C8 #17 H8 1 1 5 0 114.425 3.876 0.023 0.051 0.227 H8 C8 #17 C9 5 1 1 0 114.425 3.876 0.000 0.000 0.070 O4 C8 #17 H8 6 1 5 0 107.006 -1.571 0.020 -0.035 0.436 H8 C8 #17 O4 5 1 6 0 107.006 -1.571 0.000 0.000 0.013 C8 C9 #18 C10 1 1 1 0 113.353 3.745 0.023 0.044 0.206 C10 C9 #18 C8 1 1 1 0 113.353 3.745 0.023 0.044 0.206 C8 C9 #18 O5 1 1 6 0 107.045 -1.088 0.023 -0.011 0.173 O5 C9 #18 C8 6 1 1 0 107.045 -1.088 0.034 -0.039 0.417 C8 C9 #18 H9 1 1 5 0 111.432 0.883 0.023 0.012 0.227 H9 C9 #18 C8 5 1 1 0 111.432 0.883 0.003 0.000 0.070 C10 C9 #18 O5 1 1 6 0 108.636 0.503 0.023 0.005 0.173 O5 C9 #18 C10 6 1 1 0 108.636 0.503 0.034 0.018 0.417 C10 C9 #18 H9 1 1 5 0 109.095 -1.454 0.023 -0.019 0.227 H9 C9 #18 C10 5 1 1 0 109.095 -1.454 0.003 -0.001 0.070 O5 C9 #18 H9 6 1 5 0 107.034 -1.543 0.034 -0.057 0.436 H9 C9 #18 O5 5 1 6 0 107.034 -1.543 0.003 0.000 0.013 C9 C10 #19 O6 1 1 6 0 111.513 3.380 0.023 0.033 0.173 O6 C10 #19 C9 6 1 1 0 111.513 3.380 0.007 0.025 0.417 C9 C10 #19 H10 1 1 5 0 110.822 0.273 0.023 0.004 0.227 H10 C10 #19 C9 5 1 1 0 110.822 0.273 0.002 0.000 0.070 C9 C10 #19 H11 1 1 5 0 110.393 -0.156 0.023 -0.002 0.227 H11 C10 #19 C9 5 1 1 0 110.393 -0.156 0.001 0.000 0.070 O6 C10 #19 H10 6 1 5 0 107.689 -0.888 0.007 -0.007 0.436 H10 C10 #19 O6 5 1 6 0 107.689 -0.888 0.002 0.000 0.013 O6 C10 #19 H11 6 1 5 0 107.740 -0.837 0.007 -0.007 0.436 H11 C10 #19 O6 5 1 6 0 107.740 -0.837 0.001 0.000 0.013 H10 C10 #19 H11 5 1 5 0 108.562 -0.274 0.002 0.000 0.115 H11 C10 #19 H10 5 1 5 0 108.562 -0.274 0.001 0.000 0.115 C7 O3 #20 H12 1 6 21 0 107.154 0.651 0.011 0.005 0.256 H12 O3 #20 C7 21 6 1 0 107.154 0.651 0.004 0.001 0.143 C8 O4 #21 H13 1 6 21 0 106.496 -0.007 0.020 0.000 0.256 H13 O4 #21 C8 21 6 1 0 106.496 -0.007 0.007 0.000 0.143 C6 O5 #22 C9 1 6 1 0 107.816 0.890 0.023 0.016 0.309 C9 O5 #22 C6 1 6 1 0 107.816 0.890 0.034 0.023 0.309 C10 O6 #23 H14 1 6 21 0 105.716 -0.787 0.007 -0.004 0.256 H14 O6 #23 C10 21 6 1 0 105.716 -0.787 0.012 -0.003 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3512 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N2 N5 #10 38 37 38 40 -1.339 0.001 0.035 N1 C1 N5 N2 #3 38 37 40 38 1.206 0.001 0.035 N2 C1 N5 N1 #1 38 37 40 38 -1.201 0.001 0.035 N2 C2 C3 N4 #9 38 63 64 39 -0.401 0.000 0.050 N2 C2 N4 C3 #5 38 63 39 64 0.407 0.000 0.050 C3 C2 N4 N2 #3 64 63 39 38 -0.332 0.000 0.050 C2 C3 C4 N3 #7 63 64 37 66 -0.509 0.000 0.040 C2 C3 N3 C4 #6 63 64 66 37 0.495 0.000 0.040 C4 C3 N3 C2 #4 37 64 66 63 -0.652 0.000 0.040 N1 C4 C3 S1 #11 38 37 64 18 0.606 0.000 0.035 N1 C4 S1 C3 #5 38 37 18 64 -0.571 0.000 0.035 C3 C4 S1 N1 #1 64 37 18 38 0.621 0.000 0.035 N3 C5 N4 H1 #24 66 63 39 5 0.000 0.000 0.068 N3 C5 H1 N4 #9 66 63 5 39 0.000 0.000 0.068 N4 C5 H1 N3 #7 39 63 5 66 0.000 0.000 0.068 C2 N4 C5 C6 #15 63 39 63 1 -0.587 0.000 0.012 C2 N4 C6 C5 #8 63 39 1 63 0.710 0.000 0.012 C5 N4 C6 C2 #4 63 39 1 63 -0.685 0.000 0.012 C1 N5 H2 H3 #26 37 40 28 28 -41.047 0.148 0.004 C1 N5 H3 H2 #25 37 40 28 28 41.115 0.148 0.004 H2 N5 H3 C1 #2 28 40 28 37 -43.059 0.163 0.004 S1 N6 H4 H5 #28 18 43 28 28 -54.846 0.000 0.000 S1 N6 H5 H4 #27 18 43 28 28 54.418 0.000 0.000 H4 N6 H5 S1 #11 28 43 28 18 -56.206 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.4646 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 38 37 38 63 0 -1.002 0.002 0.000 7.000 0.000 N1 C1 #2 N5 #10 H2 38 37 40 28 0 -157.424 0.590 0.000 4.000 0.000 N1 C1 #2 N5 #10 H3 38 37 40 28 0 -22.719 0.597 0.000 4.000 0.000 N1 C4 #6 C3 #5 C2 38 37 64 63 0 0.787 0.001 0.000 7.000 0.000 N1 C4 #6 C3 #5 N3 38 37 64 66 0 -178.496 0.005 0.000 7.000 0.000 N1 C4 #6 S1 #11 O1 38 37 18 32 0 106.159 -1.369 0.000 -1.200 -0.300 N1 C4 #6 S1 #11 O2 38 37 18 32 0 -116.272 -1.262 0.000 -1.200 -0.300 N1 C4 #6 S1 #11 N6 38 37 18 43 0 -3.735 -0.302 0.000 -1.200 -0.300 C1 N1 #1 C4 #6 C3 37 38 37 64 0 -1.111 0.003 0.000 7.000 0.000 C1 N1 #1 C4 #6 S1 37 38 37 18 0 179.558 0.000 0.000 7.000 0.000 C1 N2 #3 C2 #4 C3 37 38 63 64 0 0.647 0.001 0.000 7.000 0.000 C1 N2 #3 C2 #4 N4 37 38 63 39 0 -179.862 0.000 0.000 7.000 0.000 N2 C1 #2 N1 #1 C4 38 37 38 37 0 1.265 0.003 0.000 7.000 0.000 N2 C1 #2 N5 #10 H2 38 37 40 28 0 21.228 0.524 0.000 4.000 0.000 N2 C1 #2 N5 #10 H3 38 37 40 28 0 155.934 0.665 0.000 4.000 0.000 N2 C2 #4 C3 #5 C4 38 63 64 37 0 -0.582 0.001 0.000 7.000 0.000 N2 C2 #4 C3 #5 N3 38 63 64 66 0 178.874 0.003 0.000 7.000 0.000 N2 C2 #4 N4 #9 C5 38 63 39 63 0 -179.044 0.001 0.000 4.000 0.000 N2 C2 #4 N4 #9 C6 38 63 39 1 0 0.214 0.000 0.000 4.000 0.000 C2 N2 #3 C1 #2 N5 63 38 37 40 0 -179.505 0.001 0.000 7.000 0.000 C2 C3 #5 C4 #6 S1 63 64 37 18 0 -179.940 0.000 0.000 7.000 0.000 C2 C3 #5 N3 #7 C5 63 64 66 63 0 0.598 0.001 0.000 7.000 0.000 C2 N4 #9 C5 #8 N3 63 39 63 66 0 -0.189 0.000 0.000 4.000 0.000 C2 N4 #9 C5 #8 H1 63 39 63 5 0 179.761 0.000 0.000 4.000 0.000 C2 N4 #9 C6 #15 C7 63 39 1 1 0 -65.634 -0.068 0.000 -0.080 -0.056 C2 N4 #9 C6 #15 O5 63 39 1 6 0 53.957 0.000 0.000 0.000 0.000 C2 N4 #9 C6 #15 H6 63 39 1 5 0 170.674 -0.007 0.000 0.000 -0.113 C3 C2 #4 N4 #9 C5 64 63 39 63 0 0.535 0.000 0.000 4.000 0.000 C3 C2 #4 N4 #9 C6 64 63 39 1 0 179.792 0.000 0.000 4.000 0.000 C3 C4 #6 S1 #11 O1 64 37 18 32 0 -73.156 -1.133 0.000 -1.200 -0.300 C3 C4 #6 S1 #11 O2 64 37 18 32 0 64.413 -0.980 0.000 -1.200 -0.300 C3 C4 #6 S1 #11 N6 64 37 18 43 0 176.951 -0.005 0.000 -1.200 -0.300 C3 N3 #7 C5 #8 N4 64 66 63 39 0 -0.247 0.000 0.000 7.000 0.000 C3 N3 #7 C5 #8 H1 64 66 63 5 0 179.804 0.000 0.000 7.000 0.000 C4 N1 #1 C1 #2 N5 37 38 37 40 0 179.763 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 N4 37 64 63 39 0 179.833 0.000 0.000 7.000 0.000 C4 C3 #5 N3 #7 C5 37 64 66 63 0 179.901 0.000 0.000 7.000 0.000 C4 S1 #11 N6 #14 H4 37 18 43 28 0 -7.193 -4.027 -2.014 -1.646 -2.068 C4 S1 #11 N6 #14 H5 37 18 43 28 0 113.620 -3.996 -2.014 -1.646 -2.068 N3 C3 #5 C2 #4 N4 66 64 63 39 0 -0.711 0.001 0.000 7.000 0.000 N3 C3 #5 C4 #6 S1 66 64 37 18 0 0.777 0.001 0.000 7.000 0.000 N3 C5 #8 N4 #9 C6 66 63 39 1 0 -179.472 0.000 0.000 4.000 0.000 C5 N4 #9 C6 #15 C7 63 39 1 1 0 113.500 -0.122 0.000 -0.080 -0.056 C5 N4 #9 C6 #15 O5 63 39 1 6 0 -126.909 0.000 0.000 0.000 0.000 C5 N4 #9 C6 #15 H6 63 39 1 5 0 -10.193 -0.105 0.000 0.000 -0.113 N4 C6 #15 C7 #16 C8 39 1 1 1 0 157.420 0.093 0.000 0.000 0.300 N4 C6 #15 C7 #16 O3 39 1 1 6 0 -84.212 0.105 0.000 0.000 0.300 N4 C6 #15 C7 #16 H7 39 1 1 5 0 39.204 0.075 0.000 0.000 0.278 N4 C6 #15 O5 #22 C9 39 1 6 1 0 -146.914 0.116 0.000 0.000 0.200 O1 S1 #11 N6 #14 H4 32 18 43 28 0 -120.464 0.384 0.528 0.342 0.000 O1 S1 #11 N6 #14 H5 32 18 43 28 0 0.349 0.528 0.528 0.342 0.000 O2 S1 #11 N6 #14 H4 32 18 43 28 0 107.583 0.495 0.528 0.342 0.000 O2 S1 #11 N6 #14 H5 32 18 43 28 0 -131.604 0.280 0.528 0.342 0.000 C6 N4 #9 C5 #8 H1 1 39 63 5 0 0.479 0.000 0.000 4.000 0.000 C6 C7 #16 C8 #17 C9 1 1 1 1 5 -35.245 0.359 0.144 -0.547 1.126 C6 C7 #16 C8 #17 O4 1 1 1 6 0 80.907 1.444 -0.688 1.757 0.477 C6 C7 #16 C8 #17 H8 1 1 1 5 0 -159.898 0.012 0.639 -0.630 0.264 C6 C7 #16 O3 #20 H12 1 1 6 21 0 163.973 0.060 0.000 0.270 0.237 C6 O5 #22 C9 #18 C8 1 6 1 1 5 -0.501 -0.596 0.000 0.243 -0.596 C6 O5 #22 C9 #18 C10 1 6 1 1 0 122.246 1.134 -0.681 0.755 0.755 C6 O5 #22 C9 #18 H9 1 6 1 5 0 -120.082 0.951 0.571 0.319 0.570 C7 C6 #15 O5 #22 C9 1 1 6 1 5 -22.824 -0.371 0.000 0.243 -0.596 C7 C8 #17 C9 #18 C10 1 1 1 1 0 -96.372 0.939 0.103 0.681 0.332 C7 C8 #17 C9 #18 O5 1 1 1 6 5 23.393 0.036 0.000 0.000 0.054 C7 C8 #17 C9 #18 H9 1 1 1 5 0 140.105 0.013 0.639 -0.630 0.264 C7 C8 #17 O4 #21 H13 1 1 6 21 0 37.680 0.173 0.000 0.270 0.237 C8 C7 #16 C6 #15 O5 1 1 1 6 5 36.436 0.018 0.000 0.000 0.054 C8 C7 #16 C6 #15 H6 1 1 1 5 0 -80.939 -0.173 0.639 -0.630 0.264 C8 C7 #16 O3 #20 H12 1 1 6 21 0 -83.895 0.348 0.000 0.270 0.237 C8 C9 #18 C10 #19 O6 1 1 1 6 0 53.553 0.602 -0.688 1.757 0.477 C8 C9 #18 C10 #19 H10 1 1 1 5 0 173.508 0.002 0.639 -0.630 0.264 C8 C9 #18 C10 #19 H11 1 1 1 5 0 -66.180 -0.072 0.639 -0.630 0.264 C9 C8 #17 C7 #16 O3 1 1 1 6 0 -155.290 0.449 -0.688 1.757 0.477 C9 C8 #17 C7 #16 H7 1 1 1 5 0 83.448 -0.178 0.639 -0.630 0.264 C9 C8 #17 O4 #21 H13 1 1 6 21 0 150.080 0.185 0.000 0.270 0.237 C9 C10 #19 O6 #23 H14 1 1 6 21 0 66.924 0.236 0.000 0.270 0.237 C9 O5 #22 C6 #15 H6 1 6 1 5 0 96.687 0.950 0.571 0.319 0.570 C10 C9 #18 C8 #17 O4 1 1 1 6 0 147.652 0.717 -0.688 1.757 0.477 C10 C9 #18 C8 #17 H8 1 1 1 5 0 27.738 0.613 0.639 -0.630 0.264 O3 C7 #16 C6 #15 O5 6 1 1 6 0 154.804 0.634 0.408 1.397 0.961 O3 C7 #16 C6 #15 H6 6 1 1 5 0 37.428 -0.104 -0.654 1.072 0.279 O3 C7 #16 C8 #17 O4 6 1 1 6 0 -39.139 1.178 0.408 1.397 0.961 O3 C7 #16 C8 #17 H8 6 1 1 5 0 80.057 0.727 -0.654 1.072 0.279 O4 C8 #17 C7 #16 H7 6 1 1 5 0 -160.400 0.169 -0.654 1.072 0.279 O4 C8 #17 C9 #18 O5 6 1 1 6 0 -92.584 2.134 0.408 1.397 0.961 O4 C8 #17 C9 #18 H9 6 1 1 5 0 24.129 -0.265 -0.654 1.072 0.279 O5 C6 #15 C7 #16 H7 6 1 1 5 0 -81.779 0.758 -0.654 1.072 0.279 O5 C9 #18 C8 #17 H8 6 1 1 5 0 147.503 0.416 -0.654 1.072 0.279 O5 C9 #18 C10 #19 O6 6 1 1 6 0 -65.300 1.461 0.408 1.397 0.961 O5 C9 #18 C10 #19 H10 6 1 1 5 0 54.655 0.203 -0.654 1.072 0.279 O5 C9 #18 C10 #19 H11 6 1 1 5 0 174.968 0.012 -0.654 1.072 0.279 O6 C10 #19 C9 #18 H9 6 1 1 5 0 178.348 0.001 -0.654 1.072 0.279 H6 C6 #15 C7 #16 H7 5 1 1 5 0 160.845 -0.069 0.284 -1.386 0.314 H7 C7 #16 C8 #17 H8 5 1 1 5 0 -41.205 -0.283 0.284 -1.386 0.314 H7 C7 #16 O3 #20 H12 5 1 6 21 0 38.833 0.517 0.596 -0.276 0.346 H8 C8 #17 C9 #18 H9 5 1 1 5 0 -95.785 -1.040 0.284 -1.386 0.314 H8 C8 #17 O4 #21 H13 5 1 6 21 0 -85.538 0.180 0.596 -0.276 0.346 H9 C9 #18 C10 #19 H10 5 1 1 5 0 -61.697 -0.864 0.284 -1.386 0.314 H9 C9 #18 C10 #19 H11 5 1 1 5 0 58.615 -0.794 0.284 -1.386 0.314 H10 C10 #19 O6 #23 H14 5 1 6 21 0 -54.862 0.291 0.596 -0.276 0.346 H11 C10 #19 O6 #23 H14 5 1 6 21 0 -171.788 0.013 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 4.2253 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -64.854 23.100 63.800 -40.700 -81.194 -6.760 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.671 3.701 5.450 -1.750 -5.980 3.995 0.065 C3 #5 C1 #2 2.705 5.388 7.666 -2.279 14.790 4.193 0.068 C4 #6 N2 #3 2.772 2.537 3.919 -1.382 -15.060 3.995 0.065 N3 #7 N1 #1 3.736 -0.071 0.059 -0.130 23.055 3.680 0.072 N3 #7 C1 #2 4.051 -0.061 0.046 -0.107 -32.955 3.955 0.063 N3 #7 N2 #3 3.566 -0.069 0.107 -0.176 22.073 3.680 0.072 C5 #8 N1 #1 4.462 -0.048 0.016 -0.063 -1.666 3.995 0.065 C5 #8 C1 #2 4.392 -0.063 0.037 -0.100 1.965 4.193 0.068 C5 #8 N2 #3 3.518 0.017 0.317 -0.300 -1.445 3.995 0.065 C5 #8 C4 #6 3.507 0.164 0.598 -0.434 0.769 4.193 0.068 N4 #9 N1 #1 4.023 -0.067 0.043 -0.110 -2.406 3.869 0.071 N4 #9 C1 #2 3.565 0.042 0.381 -0.340 2.361 4.095 0.069 N4 #9 C4 #6 3.465 0.122 0.530 -0.408 1.015 4.095 0.069 N5 #10 C2 #4 3.499 0.062 0.417 -0.355 -6.657 4.055 0.068 N5 #10 C3 #5 4.080 -0.068 0.063 -0.131 -16.443 4.055 0.068 N5 #10 C4 #6 3.561 0.023 0.339 -0.316 -18.684 4.055 0.068 S1 #11 C1 #2 3.895 -0.118 0.255 -0.373 65.765 4.100 0.133 S1 #11 N2 #3 4.524 -0.080 0.018 -0.098 -59.560 3.876 0.136 S1 #11 C2 #4 3.999 -0.131 0.183 -0.314 9.380 4.100 0.133 S1 #11 N3 #7 3.355 0.054 0.681 -0.627 -59.828 3.830 0.132 S1 #11 C5 #8 4.607 -0.095 0.029 -0.124 3.766 4.100 0.133 O1 #12 N1 #1 3.494 -0.065 0.142 -0.207 28.319 3.680 0.074 O1 #12 C3 #5 3.346 0.115 0.497 -0.382 -10.829 3.955 0.064 O1 #12 N3 #7 3.664 -0.074 0.064 -0.137 32.858 3.620 0.074 O2 #13 N1 #1 3.581 -0.072 0.104 -0.176 27.641 3.680 0.074 O2 #13 C2 #4 4.551 -0.041 0.010 -0.051 -4.945 3.955 0.064 O2 #13 C3 #5 3.291 0.176 0.602 -0.425 -11.010 3.955 0.064 O2 #13 N3 #7 3.549 -0.073 0.095 -0.169 33.904 3.620 0.074 N6 #14 N1 #1 2.737 1.932 3.159 -1.227 54.186 3.816 0.072 N6 #14 C1 #2 4.057 -0.068 0.068 -0.135 -56.939 4.055 0.068 N6 #14 C3 #5 4.032 -0.068 0.073 -0.141 -13.558 4.055 0.068 C6 #15 C1 #2 4.400 -0.056 0.025 -0.080 28.775 4.075 0.067 C6 #15 N2 #3 3.084 0.388 0.962 -0.575 -24.135 3.843 0.069 C6 #15 C3 #5 3.607 0.007 0.302 -0.294 8.286 4.075 0.067 C6 #15 N3 #7 3.612 -0.060 0.126 -0.186 -20.591 3.795 0.067 C7 #16 C1 #2 4.671 -0.043 0.011 -0.054 14.182 4.075 0.067 C7 #16 N2 #3 3.398 0.010 0.316 -0.307 -15.288 3.843 0.069 C7 #16 C2 #4 3.219 0.488 1.103 -0.614 2.248 4.075 0.067 C7 #16 C3 #5 4.380 -0.057 0.026 -0.083 4.769 4.075 0.067 C7 #16 C5 #8 3.556 0.035 0.358 -0.323 0.706 4.075 0.067 C8 #17 N2 #3 4.266 -0.052 0.018 -0.069 -12.215 3.843 0.069 C8 #17 C2 #4 4.352 -0.058 0.028 -0.086 2.226 4.075 0.067 C8 #17 N4 #9 3.658 -0.045 0.190 -0.235 0.895 3.961 0.070 C9 #18 N2 #3 3.855 -0.069 0.066 -0.135 -13.500 3.843 0.069 C9 #18 C2 #4 4.076 -0.067 0.066 -0.133 2.375 4.075 0.067 C9 #18 N4 #9 3.540 -0.008 0.283 -0.291 0.925 3.961 0.070 C10 #19 C1 #2 4.657 -0.044 0.012 -0.055 14.222 4.075 0.067 C10 #19 N2 #3 3.651 -0.061 0.132 -0.193 -14.246 3.843 0.069 C10 #19 C2 #4 4.350 -0.058 0.029 -0.087 2.227 4.075 0.067 C10 #19 N4 #9 4.289 -0.058 0.025 -0.083 1.020 3.961 0.070 C10 #19 C6 #15 3.432 0.038 0.370 -0.332 10.725 3.938 0.068 C10 #19 C7 #16 3.291 0.167 0.603 -0.436 5.845 3.938 0.068 O3 #20 C2 #4 4.087 -0.059 0.039 -0.098 -5.753 3.936 0.063 O3 #20 C5 #8 3.838 -0.061 0.086 -0.148 -2.120 3.936 0.063 O3 #20 N4 #9 3.216 0.123 0.534 -0.412 -2.468 3.799 0.070 O3 #20 C9 #18 3.648 -0.065 0.103 -0.169 -12.823 3.771 0.068 O4 #21 N4 #9 4.349 -0.045 0.012 -0.057 -2.443 3.799 0.070 O4 #21 C6 #15 2.932 0.638 1.332 -0.694 -30.418 3.771 0.068 O4 #21 C10 #19 3.723 -0.068 0.080 -0.148 -12.568 3.771 0.068 O4 #21 O3 #20 2.656 1.261 2.273 -1.012 42.551 3.558 0.076 O5 #22 C1 #2 4.381 -0.046 0.016 -0.062 -30.215 3.936 0.063 O5 #22 N2 #3 3.105 0.113 0.534 -0.421 33.419 3.652 0.073 O5 #22 C2 #4 2.987 0.833 1.582 -0.749 -4.840 3.936 0.063 O5 #22 C3 #5 4.197 -0.055 0.027 -0.082 -9.948 3.936 0.063 O5 #22 C5 #8 3.506 -0.003 0.263 -0.266 -1.431 3.936 0.063 O5 #22 O3 #20 3.633 -0.075 0.058 -0.133 25.751 3.558 0.076 O5 #22 O4 #21 3.138 0.016 0.362 -0.346 29.749 3.558 0.076 O6 #23 C1 #2 3.612 -0.036 0.184 -0.220 -44.403 3.936 0.063 O6 #23 N2 #3 2.752 1.071 1.986 -0.915 45.695 3.652 0.073 O6 #23 C2 #4 3.719 -0.053 0.128 -0.181 -6.315 3.936 0.063 O6 #23 N4 #9 4.003 -0.063 0.035 -0.099 -2.652 3.799 0.070 O6 #23 N5 #10 3.518 -0.058 0.155 -0.213 56.952 3.742 0.071 O6 #23 C6 #15 3.499 -0.047 0.174 -0.221 -34.074 3.771 0.068 O6 #23 C7 #16 3.105 0.234 0.714 -0.480 -20.040 3.771 0.068 O6 #23 C8 #17 2.932 0.639 1.333 -0.695 -15.903 3.771 0.068 O6 #23 O5 #22 2.909 0.304 0.868 -0.564 32.051 3.558 0.076 H1 #24 C2 #4 3.241 0.032 0.169 -0.137 1.196 3.793 0.025 H1 #24 C3 #5 3.190 0.052 0.203 -0.151 2.619 3.793 0.025 H1 #24 C6 #15 2.804 0.256 0.540 -0.284 7.012 3.599 0.028 H1 #24 C7 #16 3.856 -0.024 0.011 -0.036 3.570 3.599 0.028 H2 #25 N2 #3 2.404 -0.015 0.036 -0.051 -23.019 2.540 0.018 H3 #26 N1 #1 2.417 -0.016 0.033 -0.049 -25.035 2.540 0.018 H4 #27 N1 #1 2.076 0.071 0.203 -0.132 -40.668 2.540 0.018 H4 #27 C1 #2 3.300 -0.030 0.046 -0.077 29.977 3.403 0.031 H4 #27 C4 #6 2.529 0.548 0.975 -0.427 12.206 3.403 0.031 H5 #28 C4 #6 3.310 -0.030 0.045 -0.075 9.370 3.403 0.031 H5 #28 O1 #12 2.412 -0.018 0.028 -0.046 -27.612 2.494 0.019 H6 #29 C2 #4 3.367 0.001 0.108 -0.107 0.000 3.793 0.025 H6 #29 C5 #8 2.571 1.214 1.817 -0.603 0.000 3.793 0.025 H6 #29 C8 #17 2.764 0.315 0.626 -0.310 0.000 3.599 0.028 H6 #29 C9 #18 2.876 0.170 0.410 -0.241 0.000 3.599 0.028 H6 #29 O3 #20 2.613 0.282 0.619 -0.337 0.000 3.325 0.035 H6 #29 O4 #21 2.788 0.080 0.302 -0.222 0.000 3.325 0.035 H6 #29 H1 #24 2.424 0.089 0.251 -0.162 0.000 2.970 0.022 H7 #30 C1 #2 3.920 -0.024 0.016 -0.040 0.000 3.793 0.025 H7 #30 N2 #3 2.773 0.175 0.439 -0.264 0.000 3.450 0.032 H7 #30 C2 #4 2.900 0.294 0.574 -0.280 0.000 3.793 0.025 H7 #30 C5 #8 3.819 -0.024 0.023 -0.047 0.000 3.793 0.025 H7 #30 N4 #9 2.666 0.582 1.002 -0.420 0.000 3.633 0.028 H7 #30 C9 #18 2.843 0.206 0.466 -0.259 0.000 3.599 0.028 H7 #30 C10 #19 3.232 -0.006 0.107 -0.113 0.000 3.599 0.028 H7 #30 O4 #21 3.345 -0.035 0.033 -0.068 0.000 3.325 0.035 H7 #30 O5 #22 2.841 0.046 0.243 -0.196 0.000 3.325 0.035 H7 #30 O6 #23 2.577 0.348 0.716 -0.368 0.000 3.325 0.035 H7 #30 H6 #29 3.080 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #31 C6 #15 3.330 -0.019 0.074 -0.093 0.000 3.599 0.028 H8 #31 C10 #19 2.683 0.474 0.850 -0.376 0.000 3.599 0.028 H8 #31 O3 #20 2.901 0.019 0.190 -0.172 0.000 3.325 0.035 H8 #31 O5 #22 3.324 -0.035 0.035 -0.071 0.000 3.325 0.035 H8 #31 O6 #23 2.894 0.022 0.196 -0.174 0.000 3.325 0.035 H8 #31 H7 #30 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H9 #32 C6 #15 3.053 0.046 0.210 -0.164 0.000 3.599 0.028 H9 #32 C7 #16 3.280 -0.013 0.090 -0.103 0.000 3.599 0.028 H9 #32 O4 #21 2.478 0.596 1.070 -0.473 0.000 3.325 0.035 H9 #32 O6 #23 3.375 -0.035 0.029 -0.064 0.000 3.325 0.035 H9 #32 H8 #31 2.814 -0.019 0.043 -0.061 0.000 2.970 0.022 H10 #33 C8 #17 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028 H10 #33 O5 #22 2.645 0.231 0.543 -0.312 0.000 3.325 0.035 H10 #33 H9 #32 2.511 0.039 0.168 -0.129 0.000 2.970 0.022 H11 #34 C8 #17 2.865 0.182 0.428 -0.247 0.000 3.599 0.028 H11 #34 O5 #22 3.376 -0.035 0.029 -0.064 0.000 3.325 0.035 H11 #34 H8 #31 2.622 0.004 0.101 -0.097 0.000 2.970 0.022 H11 #34 H9 #32 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H12 #35 C6 #15 3.277 -0.033 0.033 -0.066 16.036 3.276 0.033 H12 #35 C8 #17 2.777 0.056 0.250 -0.194 9.868 3.276 0.033 H12 #35 H7 #30 2.173 0.196 0.411 -0.215 0.000 2.792 0.021 H12 #35 H8 #31 2.880 -0.020 0.014 -0.034 0.000 2.792 0.021 H13 #36 C6 #15 3.101 -0.028 0.066 -0.095 22.578 3.276 0.033 H13 #36 C7 #16 2.387 0.740 1.253 -0.512 11.446 3.276 0.033 H13 #36 C9 #18 3.202 -0.033 0.044 -0.077 8.578 3.276 0.033 H13 #36 O3 #20 2.078 0.039 0.155 -0.116 -42.445 2.469 0.019 H13 #36 H6 #29 2.848 -0.021 0.016 -0.037 0.000 2.792 0.021 H13 #36 H8 #31 2.443 0.009 0.110 -0.101 0.000 2.792 0.021 H13 #36 H12 #35 2.526 -0.021 0.033 -0.054 20.630 2.614 0.022 H14 #37 C1 #2 2.752 0.154 0.403 -0.249 34.137 3.403 0.031 H14 #37 N2 #3 1.828 0.460 0.758 -0.298 -40.095 2.540 0.018 H14 #37 C2 #4 2.842 0.078 0.280 -0.202 4.841 3.403 0.031 H14 #37 N4 #9 3.305 -0.034 0.033 -0.067 1.884 3.299 0.034 H14 #37 C6 #15 3.105 -0.029 0.065 -0.094 22.552 3.276 0.033 H14 #37 C7 #16 3.052 -0.024 0.081 -0.105 11.991 3.276 0.033 H14 #37 C8 #17 3.255 -0.033 0.036 -0.069 11.255 3.276 0.033 H14 #37 C9 #18 2.635 0.179 0.450 -0.272 10.389 3.276 0.033 H14 #37 O5 #22 2.566 -0.018 0.011 -0.029 -28.438 2.469 0.019 H14 #37 H2 #25 2.355 -0.006 0.079 -0.085 22.089 2.614 0.022 H14 #37 H7 #30 2.496 -0.003 0.085 -0.088 0.000 2.792 0.021 H14 #37 H10 #33 2.224 0.135 0.320 -0.185 0.000 2.792 0.021 H14 #37 H11 #34 2.835 -0.021 0.017 -0.038 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,3-DIHYDRIDO-2-PHENYL-1,3,2-DIAZAPHOSPHOLE (POLYMORPH 1) 981051417 New Structure Name/Conformational Index: JEBFEB01 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 21 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO O1 #2 OP N1 #3 NC=C C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB H1 #13 HNCC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC N1B #21 NC=C C7B #22 CB C9B #23 CB H1B #24 HNCC C8B #25 CB H8B #26 HC H7B #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 32 N1 #3 40 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 H1 #13 28 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 N1B #21 40 C7B #22 37 C9B #23 37 H1B #24 28 C8B #25 37 H8B #26 5 H7B #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 N1B #21 0.000 C7B #22 0.000 C9B #23 0.000 H1B #24 0.000 C8B #25 0.000 H8B #26 0.000 H7B #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.391 O1 #2 -0.700 N1 #3 -0.776 C1 #4 -0.139 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C7 #10 0.100 C8 #11 -0.150 C9 #12 -0.150 H1 #13 0.400 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 N1B #21 -0.776 C7B #22 0.100 C9B #23 -0.150 H1B #24 0.400 C8B #25 -0.150 H8B #26 0.150 H7B #27 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -30.89477 Bond Stretching 3.22061 Angle Bending 10.53083 Out-of-Plane Bending -1.31321 Stretch-Bend -2.19748 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 15.78317 Total Torsion 15.78317 Nonbonded vdW Repulsion 48.58431 vdW Attraction -24.61484 Net vdW 23.96947 Electrostatic -80.88816 RMS gradient = 2.56E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 32 0 1.510 1.510 0.000 0.000 8.296 P1 #1 N1 #3 25 40 0 1.687 1.660 0.027 0.232 4.629 P1 #1 C1 #4 25 37 0 1.791 1.755 0.036 0.309 3.586 P1 #1 N1B #21 25 40 0 1.687 1.660 0.027 0.231 4.629 N1 #3 C7 #10 40 37 0 1.407 1.398 0.009 0.032 6.168 N1 #3 H1 #13 40 28 0 1.010 1.018 -0.008 0.029 6.576 C1 #4 C2 #5 37 37 0 1.402 1.374 0.028 0.289 5.573 C1 #4 C6 #9 37 37 0 1.403 1.374 0.029 0.308 5.573 C2 #5 C3 #6 37 37 0 1.396 1.374 0.022 0.179 5.573 C2 #5 H2 #14 37 5 0 1.089 1.084 0.005 0.009 5.306 C3 #6 C4 #7 37 37 0 1.394 1.374 0.020 0.156 5.573 C3 #6 H3 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #7 C5 #8 37 37 0 1.394 1.374 0.020 0.154 5.573 C4 #7 H4 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #8 C6 #9 37 37 0 1.395 1.374 0.021 0.173 5.573 C5 #8 H5 #17 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #9 H6 #18 37 5 0 1.089 1.084 0.005 0.009 5.306 C7 #10 C8 #11 37 37 0 1.382 1.374 0.008 0.022 5.573 C7 #10 C7B #22 37 37 0 1.397 1.374 0.023 0.204 5.573 C8 #11 C9 #12 37 37 0 1.397 1.374 0.023 0.211 5.573 C8 #11 H7 #19 37 5 0 1.084 1.084 0.000 0.000 5.306 C9 #12 H8 #20 37 5 0 1.088 1.084 0.004 0.005 5.306 C9 #12 C9B #23 37 37 0 1.405 1.374 0.031 0.358 5.573 N1B #21 C7B #22 40 37 0 1.407 1.398 0.009 0.032 6.168 N1B #21 H1B #24 40 28 0 1.010 1.018 -0.008 0.029 6.576 C7B #22 C8B #25 37 37 0 1.382 1.374 0.008 0.023 5.573 C9B #23 C8B #25 37 37 0 1.398 1.374 0.024 0.212 5.573 C9B #23 H8B #26 37 5 0 1.088 1.084 0.004 0.005 5.306 C8B #25 H7B #27 37 5 0 1.084 1.084 0.000 0.000 5.306 TOTAL BOND STRAIN ENERGY = 3.2206 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 N1 32 25 40 0 114.273 119.057 -4.784 0.582 1.122 O1 P1 #1 C1 32 25 37 0 112.832 113.430 -0.598 0.009 1.097 O1 P1 #1 N1B 32 25 40 0 114.271 119.057 -4.786 0.582 1.122 N1 P1 #1 C1 40 25 37 0 110.543 112.107 -1.564 0.052 0.965 N1 P1 #1 N1B 40 25 40 0 92.786 95.270 -2.484 0.206 1.496 C1 P1 #1 N1B 37 25 40 0 110.544 112.107 -1.563 0.052 0.965 P1 N1 #3 C7 25 40 37 0 110.597 117.977 -7.380 1.090 0.868 P1 N1 #3 H1 25 40 28 0 115.073 120.000 -4.927 0.267 0.485 C7 N1 #3 H1 37 40 28 0 112.262 110.288 1.974 0.056 0.662 P1 C1 #4 C2 25 37 37 0 120.781 121.600 -0.819 0.011 0.718 P1 C1 #4 C6 25 37 37 0 120.243 121.600 -1.357 0.029 0.718 C2 C1 #4 C6 37 37 37 0 118.976 119.977 -1.001 0.015 0.669 C1 C2 #5 C3 37 37 37 0 120.479 119.977 0.502 0.004 0.669 C1 C2 #5 H2 37 37 5 0 119.810 120.571 -0.761 0.007 0.563 C3 C2 #5 H2 37 37 5 0 119.711 120.571 -0.860 0.009 0.563 C2 C3 #6 C4 37 37 37 0 120.004 119.977 0.027 0.000 0.669 C2 C3 #6 H3 37 37 5 0 119.967 120.571 -0.604 0.005 0.563 C4 C3 #6 H3 37 37 5 0 120.029 120.571 -0.542 0.004 0.563 C3 C4 #7 C5 37 37 37 0 120.059 119.977 0.082 0.000 0.669 C3 C4 #7 H4 37 37 5 0 119.972 120.571 -0.599 0.004 0.563 C5 C4 #7 H4 37 37 5 0 119.969 120.571 -0.602 0.004 0.563 C4 C5 #8 C6 37 37 37 0 119.959 119.977 -0.018 0.000 0.669 C4 C5 #8 H5 37 37 5 0 120.073 120.571 -0.498 0.003 0.563 C6 C5 #8 H5 37 37 5 0 119.968 120.571 -0.603 0.005 0.563 C1 C6 #9 C5 37 37 37 0 120.522 119.977 0.545 0.004 0.669 C1 C6 #9 H6 37 37 5 0 119.629 120.571 -0.942 0.011 0.563 C5 C6 #9 H6 37 37 5 0 119.848 120.571 -0.723 0.006 0.563 N1 C7 #10 C8 40 37 37 0 126.821 121.633 5.188 0.594 1.045 N1 C7 #10 C7B 40 37 37 0 111.829 121.633 -9.804 2.352 1.045 C8 C7 #10 C7B 37 37 37 0 121.220 119.977 1.243 0.022 0.669 C7 C8 #11 C9 37 37 37 0 118.134 119.977 -1.843 0.050 0.669 C7 C8 #11 H7 37 37 5 0 121.255 120.571 0.684 0.006 0.563 C9 C8 #11 H7 37 37 5 0 120.609 120.571 0.038 0.000 0.563 C8 C9 #12 H8 37 37 5 0 119.738 120.571 -0.833 0.009 0.563 C8 C9 #12 C9B 37 37 37 0 120.639 119.977 0.662 0.006 0.669 H8 C9 #12 C9B 5 37 37 0 119.616 120.571 -0.955 0.011 0.563 P1 N1B #21 C7B 25 40 37 0 110.598 117.977 -7.379 1.089 0.868 P1 N1B #21 H1B 25 40 28 0 115.076 120.000 -4.924 0.267 0.485 C7B N1B #21 H1B 37 40 28 0 112.259 110.288 1.971 0.056 0.662 C7 C7B #22 N1B 37 37 40 0 111.832 121.633 -9.801 2.351 1.045 C7 C7B #22 C8B 37 37 37 0 121.217 119.977 1.240 0.022 0.669 N1B C7B #22 C8B 40 37 37 0 126.822 121.633 5.189 0.594 1.045 C9 C9B #23 C8B 37 37 37 0 120.637 119.977 0.660 0.006 0.669 C9 C9B #23 H8B 37 37 5 0 119.623 120.571 -0.948 0.011 0.563 C8B C9B #23 H8B 37 37 5 0 119.733 120.571 -0.838 0.009 0.563 C7B C8B #25 C9B 37 37 37 0 118.132 119.977 -1.845 0.051 0.669 C7B C8B #25 H7B 37 37 5 0 121.258 120.571 0.687 0.006 0.563 C9B C8B #25 H7B 37 37 5 0 120.607 120.571 0.036 0.000 0.563 TOTAL ANGLE STRAIN ENERGY = 10.5308 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 N1 32 25 40 0 114.273 -4.784 0.000 0.001 0.300 N1 P1 #1 O1 40 25 32 0 114.273 -4.784 0.027 -0.098 0.300 O1 P1 #1 C1 32 25 37 0 112.832 -0.598 0.000 0.000 0.300 C1 P1 #1 O1 37 25 32 0 112.832 -0.598 0.036 -0.016 0.300 O1 P1 #1 N1B 32 25 40 0 114.271 -4.786 0.000 0.001 0.300 N1B P1 #1 O1 40 25 32 0 114.271 -4.786 0.027 -0.098 0.300 N1 P1 #1 C1 40 25 37 0 110.543 -1.564 0.027 -0.032 0.300 C1 P1 #1 N1 37 25 40 0 110.543 -1.564 0.036 -0.042 0.300 N1 P1 #1 N1B 40 25 40 0 92.786 -2.484 0.027 -0.051 0.300 N1B P1 #1 N1 40 25 40 0 92.786 -2.484 0.027 -0.051 0.300 C1 P1 #1 N1B 37 25 40 0 110.544 -1.563 0.036 -0.042 0.300 N1B P1 #1 C1 40 25 37 0 110.544 -1.563 0.027 -0.032 0.300 P1 N1 #3 C7 25 40 37 0 110.597 -7.380 0.027 -0.251 0.500 C7 N1 #3 P1 37 40 25 0 110.597 -7.380 0.009 -0.048 0.300 P1 N1 #3 H1 25 40 28 0 115.073 -4.927 0.027 -0.117 0.350 H1 N1 #3 P1 28 40 25 0 115.073 -4.927 -0.008 0.005 0.050 C7 N1 #3 H1 37 40 28 0 112.262 1.974 0.009 0.018 0.423 H1 N1 #3 C7 28 40 37 0 112.262 1.974 -0.008 -0.007 0.186 P1 C1 #4 C2 25 37 37 0 120.781 -0.819 0.036 -0.037 0.500 C2 C1 #4 P1 37 37 25 0 120.781 -0.819 0.028 -0.017 0.300 P1 C1 #4 C6 25 37 37 0 120.243 -1.357 0.036 -0.061 0.500 C6 C1 #4 P1 37 37 25 0 120.243 -1.357 0.029 -0.029 0.300 C2 C1 #4 C6 37 37 37 0 118.976 -1.001 0.028 0.029 -0.411 C6 C1 #4 C2 37 37 37 0 118.976 -1.001 0.029 0.029 -0.411 C1 C2 #5 C3 37 37 37 0 120.479 0.502 0.028 -0.014 -0.411 C3 C2 #5 C1 37 37 37 0 120.479 0.502 0.022 -0.011 -0.411 C1 C2 #5 H2 37 37 5 0 119.810 -0.761 0.028 -0.013 0.250 H2 C2 #5 C1 5 37 37 0 119.810 -0.761 0.005 -0.003 0.279 C3 C2 #5 H2 37 37 5 0 119.711 -0.860 0.022 -0.012 0.250 H2 C2 #5 C3 5 37 37 0 119.711 -0.860 0.005 -0.003 0.279 C2 C3 #6 C4 37 37 37 0 120.004 0.027 0.022 -0.001 -0.411 C4 C3 #6 C2 37 37 37 0 120.004 0.027 0.020 -0.001 -0.411 C2 C3 #6 H3 37 37 5 0 119.967 -0.604 0.022 -0.008 0.250 H3 C3 #6 C2 5 37 37 0 119.967 -0.604 0.003 -0.001 0.279 C4 C3 #6 H3 37 37 5 0 120.029 -0.542 0.020 -0.007 0.250 H3 C3 #6 C4 5 37 37 0 120.029 -0.542 0.003 -0.001 0.279 C3 C4 #7 C5 37 37 37 0 120.059 0.082 0.020 -0.002 -0.411 C5 C4 #7 C3 37 37 37 0 120.059 0.082 0.020 -0.002 -0.411 C3 C4 #7 H4 37 37 5 0 119.972 -0.599 0.020 -0.008 0.250 H4 C4 #7 C3 5 37 37 0 119.972 -0.599 0.003 -0.001 0.279 C5 C4 #7 H4 37 37 5 0 119.969 -0.602 0.020 -0.008 0.250 H4 C4 #7 C5 5 37 37 0 119.969 -0.602 0.003 -0.001 0.279 C4 C5 #8 C6 37 37 37 0 119.959 -0.018 0.020 0.000 -0.411 C6 C5 #8 C4 37 37 37 0 119.959 -0.018 0.021 0.000 -0.411 C4 C5 #8 H5 37 37 5 0 120.073 -0.498 0.020 -0.006 0.250 H5 C5 #8 C4 5 37 37 0 120.073 -0.498 0.003 -0.001 0.279 C6 C5 #8 H5 37 37 5 0 119.968 -0.603 0.021 -0.008 0.250 H5 C5 #8 C6 5 37 37 0 119.968 -0.603 0.003 -0.001 0.279 C1 C6 #9 C5 37 37 37 0 120.522 0.545 0.029 -0.016 -0.411 C5 C6 #9 C1 37 37 37 0 120.522 0.545 0.021 -0.012 -0.411 C1 C6 #9 H6 37 37 5 0 119.629 -0.942 0.029 -0.017 0.250 H6 C6 #9 C1 5 37 37 0 119.629 -0.942 0.005 -0.003 0.279 C5 C6 #9 H6 37 37 5 0 119.848 -0.723 0.021 -0.010 0.250 H6 C6 #9 C5 5 37 37 0 119.848 -0.723 0.005 -0.002 0.279 N1 C7 #10 C8 40 37 37 0 126.821 5.188 0.009 0.101 0.901 C8 C7 #10 N1 37 37 40 0 126.821 5.188 0.008 0.042 0.429 N1 C7 #10 C7B 40 37 37 0 111.829 -9.804 0.009 -0.190 0.901 C7B C7 #10 N1 37 37 40 0 111.829 -9.804 0.023 -0.244 0.429 C8 C7 #10 C7B 37 37 37 0 121.220 1.243 0.008 -0.010 -0.411 C7B C7 #10 C8 37 37 37 0 121.220 1.243 0.023 -0.030 -0.411 C7 C8 #11 C9 37 37 37 0 118.134 -1.843 0.008 0.014 -0.411 C9 C8 #11 C7 37 37 37 0 118.134 -1.843 0.023 0.045 -0.411 C7 C8 #11 H7 37 37 5 0 121.255 0.684 0.008 0.003 0.250 H7 C8 #11 C7 5 37 37 0 121.255 0.684 0.000 0.000 0.279 C9 C8 #11 H7 37 37 5 0 120.609 0.038 0.023 0.001 0.250 H7 C8 #11 C9 5 37 37 0 120.609 0.038 0.000 0.000 0.279 C8 C9 #12 H8 37 37 5 0 119.738 -0.833 0.023 -0.012 0.250 H8 C9 #12 C8 5 37 37 0 119.738 -0.833 0.004 -0.002 0.279 C8 C9 #12 C9B 37 37 37 0 120.639 0.662 0.023 -0.016 -0.411 C9B C9 #12 C8 37 37 37 0 120.639 0.662 0.031 -0.021 -0.411 H8 C9 #12 C9B 5 37 37 0 119.616 -0.955 0.004 -0.002 0.279 C9B C9 #12 H8 37 37 5 0 119.616 -0.955 0.031 -0.018 0.250 P1 N1B #21 C7B 25 40 37 0 110.598 -7.379 0.027 -0.251 0.500 C7B N1B #21 P1 37 40 25 0 110.598 -7.379 0.009 -0.047 0.300 P1 N1B #21 H1B 25 40 28 0 115.076 -4.924 0.027 -0.117 0.350 H1B N1B #21 P1 28 40 25 0 115.076 -4.924 -0.008 0.005 0.050 C7B N1B #21 H1B 37 40 28 0 112.259 1.971 0.009 0.018 0.423 H1B N1B #21 C7B 28 40 37 0 112.259 1.971 -0.008 -0.007 0.186 C7 C7B #22 N1B 37 37 40 0 111.832 -9.801 0.023 -0.244 0.429 N1B C7B #22 C7 40 37 37 0 111.832 -9.801 0.009 -0.189 0.901 C7 C7B #22 C8B 37 37 37 0 121.217 1.240 0.023 -0.030 -0.411 C8B C7B #22 C7 37 37 37 0 121.217 1.240 0.008 -0.010 -0.411 N1B C7B #22 C8B 40 37 37 0 126.822 5.189 0.009 0.100 0.901 C8B C7B #22 N1B 37 37 40 0 126.822 5.189 0.008 0.042 0.429 C9 C9B #23 C8B 37 37 37 0 120.637 0.660 0.031 -0.021 -0.411 C8B C9B #23 C9 37 37 37 0 120.637 0.660 0.024 -0.016 -0.411 C9 C9B #23 H8B 37 37 5 0 119.623 -0.948 0.031 -0.018 0.250 H8B C9B #23 C9 5 37 37 0 119.623 -0.948 0.004 -0.002 0.279 C8B C9B #23 H8B 37 37 5 0 119.733 -0.838 0.024 -0.012 0.250 H8B C9B #23 C8B 5 37 37 0 119.733 -0.838 0.004 -0.002 0.279 C7B C8B #25 C9B 37 37 37 0 118.132 -1.845 0.008 0.014 -0.411 C9B C8B #25 C7B 37 37 37 0 118.132 -1.845 0.024 0.045 -0.411 C7B C8B #25 H7B 37 37 5 0 121.258 0.687 0.008 0.003 0.250 H7B C8B #25 C7B 5 37 37 0 121.258 0.687 0.000 0.000 0.279 C9B C8B #25 H7B 37 37 5 0 120.607 0.036 0.024 0.001 0.250 H7B C8B #25 C9B 5 37 37 0 120.607 0.036 0.000 0.000 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -2.1975 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C7 H1 #13 25 40 37 28 -45.135 -0.223 -0.005 P1 N1 H1 C7 #10 25 40 28 37 47.095 -0.243 -0.005 C7 N1 H1 P1 #1 37 40 28 25 -45.799 -0.230 -0.005 P1 C1 C2 C6 #9 25 37 37 37 0.000 0.000 0.035 P1 C1 C6 C2 #5 25 37 37 37 0.000 0.000 0.035 C2 C1 C6 P1 #1 37 37 37 25 0.000 0.000 0.035 C1 C2 C3 H2 #14 37 37 37 5 0.000 0.000 0.015 C1 C2 H2 C3 #6 37 37 5 37 0.000 0.000 0.015 C3 C2 H2 C1 #4 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H3 #15 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #7 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #5 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H4 #16 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #8 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #6 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #17 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 H6 #18 37 37 37 5 0.000 0.000 0.015 C1 C6 H6 C5 #8 37 37 5 37 0.000 0.000 0.015 C5 C6 H6 C1 #4 37 37 5 37 0.000 0.000 0.015 N1 C7 C8 C7B #22 40 37 37 37 -3.832 0.015 0.046 N1 C7 C7B C8 #11 40 37 37 37 3.304 0.011 0.046 C8 C7 C7B N1 #3 37 37 37 40 -3.587 0.013 0.046 C7 C8 C9 H7 #19 37 37 37 5 0.497 0.000 0.015 C7 C8 H7 C9 #12 37 37 5 37 -0.512 0.000 0.015 C9 C8 H7 C7 #10 37 37 5 37 0.509 0.000 0.015 C8 C9 H8 C9B #23 37 37 5 37 -0.782 0.000 0.015 C8 C9 C9B H8 #20 37 37 37 5 0.790 0.000 0.015 H8 C9 C9B C8 #11 5 37 37 37 -0.782 0.000 0.015 P1 N1B C7B H1B #24 25 40 37 28 45.134 -0.223 -0.005 P1 N1B H1B C7B #22 25 40 28 37 -47.095 -0.243 -0.005 C7B N1B H1B P1 #1 37 40 28 25 45.796 -0.230 -0.005 C7 C7B N1B C8B #25 37 37 40 37 3.308 0.011 0.046 C7 C7B C8B N1B #21 37 37 37 40 -3.591 0.013 0.046 N1B C7B C8B C7 #10 40 37 37 37 3.837 0.015 0.046 C9 C9B C8B H8B #26 37 37 37 5 0.784 0.000 0.015 C9 C9B H8B C8B #25 37 37 5 37 -0.776 0.000 0.015 C8B C9B H8B C9 #12 37 37 5 37 0.777 0.000 0.015 C7B C8B C9B H7B #27 37 37 37 5 -0.499 0.000 0.015 C7B C8B H7B C9B #23 37 37 5 37 0.515 0.000 0.015 C9B C8B H7B C7B #22 37 37 5 37 -0.511 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.3132 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 N1 #3 C7 #10 C8 25 40 37 37 0 173.819 0.046 0.000 4.000 0.000 P1 N1 #3 C7 #10 C7B 25 40 37 37 0 -10.309 0.128 0.000 4.000 0.000 P1 C1 #4 C2 #5 C3 25 37 37 37 0 180.000 0.000 0.000 7.000 0.000 P1 C1 #4 C2 #5 H2 25 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 P1 C1 #4 C6 #9 C5 25 37 37 37 0 180.000 0.000 0.000 7.000 0.000 P1 C1 #4 C6 #9 H6 25 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 P1 N1B #21 C7B #22 C7 25 40 37 37 0 10.313 0.128 0.000 4.000 0.000 P1 N1B #21 C7B #22 C8B 25 40 37 37 0 -173.821 0.046 0.000 4.000 0.000 O1 P1 #1 N1 #3 C7 32 25 40 37 0 -104.316 0.266 0.000 0.000 0.316 O1 P1 #1 N1 #3 H1 32 25 40 28 0 24.194 0.205 0.000 0.000 0.316 O1 P1 #1 C1 #4 C2 32 25 37 37 0 0.000 0.000 0.000 0.000 0.000 O1 P1 #1 C1 #4 C6 32 25 37 37 0 180.000 0.000 0.000 0.000 0.000 O1 P1 #1 N1B #21 C7B 32 25 40 37 0 104.316 0.266 0.000 0.000 0.316 O1 P1 #1 N1B #21 H1B 32 25 40 28 0 -24.193 0.205 0.000 0.000 0.316 N1 P1 #1 C1 #4 C2 40 25 37 37 0 129.353 0.000 0.000 0.000 0.000 N1 P1 #1 C1 #4 C6 40 25 37 37 0 -50.647 0.000 0.000 0.000 0.000 N1 P1 #1 N1B #21 C7B 40 25 40 37 0 -13.941 0.276 0.000 0.000 0.316 N1 P1 #1 N1B #21 H1B 40 25 40 28 0 -142.450 0.219 0.000 0.000 0.316 N1 C7 #10 C8 #11 C9 40 37 37 37 0 176.682 0.023 0.000 7.000 0.000 N1 C7 #10 C8 #11 H7 40 37 37 5 0 -2.738 0.016 0.000 7.000 0.000 N1 C7 #10 C7B #22 N1B 40 37 37 40 0 -0.002 0.000 0.000 7.000 0.000 N1 C7 #10 C7B #22 C8B 40 37 37 37 0 -176.133 0.032 0.000 7.000 0.000 C1 P1 #1 N1 #3 C7 37 25 40 37 0 127.108 0.305 0.000 0.000 0.316 C1 P1 #1 N1 #3 H1 37 25 40 28 0 -104.383 0.266 0.000 0.000 0.316 C1 P1 #1 N1B #21 C7B 37 25 40 37 0 -127.109 0.305 0.000 0.000 0.316 C1 P1 #1 N1B #21 H1B 37 25 40 28 0 104.382 0.266 0.000 0.000 0.316 C1 C2 #5 C3 #6 C4 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 H3 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C1 C6 #9 C5 #8 C4 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C1 C6 #9 C5 #8 H5 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C2 C1 #4 P1 #1 N1B 37 37 25 40 0 -129.351 0.000 0.000 0.000 0.000 C2 C1 #4 C6 #9 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C2 C1 #4 C6 #9 H6 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H5 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C4 C3 #6 C2 #5 H2 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 H6 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 H3 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C6 C1 #4 P1 #1 N1B 37 37 25 40 0 50.649 0.000 0.000 0.000 0.000 C6 C1 #4 C2 #5 H2 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C6 C5 #8 C4 #7 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C7 N1 #3 P1 #1 N1B 37 40 25 40 0 13.940 0.276 0.000 0.000 0.316 C7 C8 #11 C9 #12 H8 37 37 37 5 0 179.750 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 C9B 37 37 37 37 0 -1.160 0.003 0.000 7.000 0.000 C7 C7B #22 N1B #21 H1B 37 37 40 28 0 140.333 3.644 0.715 2.628 3.355 C7 C7B #22 C8B #25 C9B 37 37 37 37 0 -1.167 0.003 0.000 7.000 0.000 C7 C7B #22 C8B #25 H7B 37 37 37 5 0 178.250 0.007 0.000 7.000 0.000 C8 C7 #10 N1 #3 H1 37 37 40 28 0 43.803 2.443 0.715 2.628 3.355 C8 C7 #10 C7B #22 N1B 37 37 37 40 0 176.134 0.032 0.000 7.000 0.000 C8 C7 #10 C7B #22 C8B 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C8 C9 #12 C9B #23 C8B 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C8 C9 #12 C9B #23 H8B 37 37 37 5 0 -179.095 0.002 0.000 7.000 0.000 C9 C8 #11 C7 #10 C7B 37 37 37 37 0 1.164 0.003 0.000 7.000 0.000 C9 C9B #23 C8B #25 C7B 37 37 37 37 0 1.157 0.003 0.000 7.000 0.000 C9 C9B #23 C8B #25 H7B 37 37 37 5 0 -178.263 0.006 0.000 7.000 0.000 H1 N1 #3 P1 #1 N1B 28 40 25 40 0 142.449 0.219 0.000 0.000 0.316 H1 N1 #3 C7 #10 C7B 28 40 37 37 0 -140.326 3.645 0.715 2.628 3.355 H2 C2 #5 C3 #6 H3 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H3 C3 #6 C4 #7 H4 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 H4 C4 #7 C5 #8 H5 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 H5 C5 #8 C6 #9 H6 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H7 C8 #11 C7 #10 C7B 5 37 37 37 0 -178.255 0.006 0.000 7.000 0.000 H7 C8 #11 C9 #12 H8 5 37 37 5 0 -0.827 0.001 0.000 7.000 0.000 H7 C8 #11 C9 #12 C9B 5 37 37 37 0 178.264 0.006 0.000 7.000 0.000 H8 C9 #12 C9B #23 C8B 5 37 37 37 0 179.094 0.002 0.000 7.000 0.000 H8 C9 #12 C9B #23 H8B 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 N1B C7B #22 C8B #25 C9B 40 37 37 37 0 -176.679 0.023 0.000 7.000 0.000 N1B C7B #22 C8B #25 H7B 40 37 37 5 0 2.738 0.016 0.000 7.000 0.000 C7B C8B #25 C9B #23 H8B 37 37 37 5 0 -179.746 0.000 0.000 7.000 0.000 H1B N1B #21 C7B #22 C8B 28 40 37 37 0 -43.802 2.443 0.715 2.628 3.355 H8B C9B #23 C8B #25 H7B 5 37 37 5 0 0.834 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 15.7832 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -56.919 23.969 48.584 -24.615 -80.888 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 O1 #2 3.100 0.536 1.161 -0.625 8.303 3.955 0.064 C2 #5 N1 #3 3.996 -0.068 0.082 -0.149 7.165 4.055 0.068 C3 #6 P1 #1 4.083 -0.122 0.094 -0.216 -12.573 3.995 0.125 C3 #6 O1 #2 4.494 -0.043 0.012 -0.056 7.674 3.955 0.064 C4 #7 P1 #1 4.594 -0.079 0.020 -0.099 -14.918 3.995 0.125 C4 #7 C1 #4 2.804 3.840 5.655 -1.815 1.820 4.193 0.068 C5 #8 P1 #1 4.079 -0.122 0.095 -0.217 -12.586 3.995 0.125 C5 #8 N1 #3 4.653 -0.044 0.011 -0.055 8.219 4.055 0.068 C5 #8 C2 #5 2.790 4.023 5.894 -1.871 1.973 4.193 0.068 C6 #9 O1 #2 4.035 -0.063 0.050 -0.113 6.402 3.955 0.064 C6 #9 N1 #3 3.329 0.249 0.739 -0.490 8.580 4.055 0.068 C6 #9 C3 #6 2.789 4.040 5.916 -1.876 1.974 4.193 0.068 C7 #10 O1 #2 3.518 0.000 0.276 -0.276 -4.886 3.955 0.064 C7 #10 C1 #4 3.887 -0.047 0.176 -0.222 -0.879 4.193 0.068 C7 #10 C6 #9 4.130 -0.067 0.082 -0.150 -1.192 4.193 0.068 C8 #11 P1 #1 3.897 -0.122 0.171 -0.293 -13.165 3.995 0.125 C9 #12 N1 #3 3.724 -0.039 0.197 -0.236 7.681 4.055 0.068 H1 #13 C1 #4 3.455 -0.031 0.026 -0.057 -3.950 3.403 0.031 H1 #13 C8 #11 2.730 0.177 0.439 -0.262 -5.375 3.403 0.031 H2 #14 P1 #1 2.920 0.106 0.463 -0.358 17.495 3.449 0.061 H2 #14 O1 #2 2.670 0.238 0.549 -0.311 -12.818 3.368 0.034 H2 #14 C4 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H2 #14 C5 #8 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H2 #14 C6 #9 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #15 C1 #4 3.412 -0.006 0.092 -0.098 -1.500 3.793 0.025 H3 #15 C5 #8 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H3 #15 C6 #9 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H3 #15 H2 #14 2.478 0.055 0.195 -0.140 2.217 2.970 0.022 H4 #16 C1 #4 3.891 -0.024 0.018 -0.042 -1.757 3.793 0.025 H4 #16 C2 #5 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #16 C6 #9 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #16 H3 #15 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H5 #17 C1 #4 3.413 -0.006 0.092 -0.098 -1.500 3.793 0.025 H5 #17 C2 #5 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H5 #17 C3 #6 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H5 #17 H4 #16 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H6 #18 P1 #1 2.906 0.122 0.491 -0.370 17.582 3.449 0.061 H6 #18 N1 #3 3.047 0.038 0.203 -0.164 -12.481 3.563 0.030 H6 #18 C2 #5 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #18 C3 #6 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H6 #18 C4 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H6 #18 C7 #10 3.537 -0.018 0.059 -0.078 1.389 3.793 0.025 H6 #18 H5 #17 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H7 #19 N1 #3 2.795 0.244 0.532 -0.287 -10.191 3.563 0.030 H7 #19 H1 #13 2.707 -0.020 0.031 -0.052 7.228 2.792 0.021 H8 #20 C7 #10 3.373 0.000 0.106 -0.106 1.091 3.793 0.025 H8 #20 H7 #19 2.489 0.050 0.186 -0.136 2.207 2.970 0.022 N1B #21 C2 #5 3.996 -0.068 0.082 -0.149 7.165 4.055 0.068 N1B #21 C5 #8 4.653 -0.044 0.011 -0.055 8.219 4.055 0.068 N1B #21 C6 #9 3.329 0.249 0.739 -0.490 8.580 4.055 0.068 N1B #21 C8 #11 3.623 -0.007 0.276 -0.283 7.892 4.055 0.068 N1B #21 C9 #12 4.160 -0.066 0.049 -0.115 9.182 4.055 0.068 N1B #21 H6 #18 3.047 0.038 0.203 -0.165 -12.481 3.563 0.030 C7B #22 O1 #2 3.518 0.000 0.276 -0.276 -4.886 3.955 0.064 C7B #22 C1 #4 3.887 -0.047 0.176 -0.222 -0.879 4.193 0.068 C7B #22 C6 #9 4.130 -0.067 0.082 -0.150 -1.192 4.193 0.068 C7B #22 C9 #12 2.765 4.389 6.371 -1.982 -1.327 4.193 0.068 C7B #22 H1 #13 3.123 -0.018 0.092 -0.110 3.140 3.403 0.031 C7B #22 H6 #18 3.537 -0.018 0.059 -0.078 1.389 3.793 0.025 C7B #22 H7 #19 3.409 -0.006 0.093 -0.099 1.080 3.793 0.025 C7B #22 H8 #20 3.853 -0.024 0.020 -0.044 1.276 3.793 0.025 C9B #23 N1 #3 4.160 -0.066 0.049 -0.115 9.182 4.055 0.068 C9B #23 C7 #10 2.765 4.389 6.371 -1.982 -1.327 4.193 0.068 C9B #23 H7 #19 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025 C9B #23 N1B #21 3.724 -0.039 0.197 -0.236 7.680 4.055 0.068 H1B #24 C1 #4 3.455 -0.031 0.026 -0.057 -3.950 3.403 0.031 H1B #24 C7 #10 3.123 -0.018 0.092 -0.110 3.140 3.403 0.031 C8B #25 P1 #1 3.897 -0.122 0.171 -0.293 -13.165 3.995 0.125 C8B #25 N1 #3 3.623 -0.007 0.275 -0.283 7.892 4.055 0.068 C8B #25 C8 #11 2.829 3.511 5.225 -1.714 1.946 4.193 0.068 C8B #25 H7 #19 3.913 -0.024 0.016 -0.040 -1.885 3.793 0.025 C8B #25 H8 #20 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 C8B #25 H1B #24 2.730 0.177 0.439 -0.262 -5.375 3.403 0.031 H8B #26 C7 #10 3.852 -0.024 0.020 -0.044 1.276 3.793 0.025 H8B #26 C8 #11 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H8B #26 H8 #20 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H8B #26 C7B #22 3.373 0.000 0.106 -0.106 1.091 3.793 0.025 H7B #27 C7 #10 3.409 -0.006 0.093 -0.099 1.080 3.793 0.025 H7B #27 C8 #11 3.913 -0.024 0.016 -0.040 -1.885 3.793 0.025 H7B #27 C9 #12 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025 H7B #27 N1B #21 2.795 0.244 0.532 -0.287 -10.191 3.563 0.030 H7B #27 H1B #24 2.707 -0.020 0.031 -0.052 7.228 2.792 0.021 H7B #27 H8B #26 2.489 0.050 0.186 -0.136 2.207 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-(2-METHYL-1-AZIRIDINYL)-3-(2-NITRO-1-IMIDAZOLYL)-2-PROPAN 981051417 New Structure Name/Conformational Index: JECVES RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL C1 #2 C5A N2 #3 N5B C2 #4 C5B C3 #5 C5A N3 #6 NO2 O1 #7 O2N O2 #8 O2N C4 #9 CR C5 #10 CR O3 #11 OR C6 #12 CR N4 #13 NR C7 #14 CR3R C8 #15 CR3R C9 #16 CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HOR H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 C1 #2 63 N2 #3 66 C2 #4 64 C3 #5 63 N3 #6 45 O1 #7 32 O2 #8 32 C4 #9 1 C5 #10 1 O3 #11 6 C6 #12 1 N4 #13 8 C7 #14 22 C8 #15 22 C9 #16 1 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 21 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 N3 #6 0.000 O1 #7 0.000 O2 #8 0.000 C4 #9 0.000 C5 #10 0.000 O3 #11 0.000 C6 #12 0.000 N4 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.048 C1 #2 0.267 N2 #3 -0.565 C2 #4 0.077 C3 #5 -0.302 N3 #6 0.960 O1 #7 -0.520 O2 #8 -0.520 C4 #9 0.256 C5 #10 0.280 O3 #11 -0.680 C6 #12 0.270 N4 #13 -0.586 C7 #14 -0.042 C8 #15 -0.037 C9 #16 0.095 H1 #17 0.150 H2 #18 0.150 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.400 H7 #23 0.000 H8 #24 0.000 H9 #25 0.100 H10 #26 0.100 H11 #27 0.100 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 99.89051 Bond Stretching 1.30356 Angle Bending 7.51997 Out-of-Plane Bending 0.01393 Stretch-Bend 0.82879 Bond Torsion Rotatable Bonds -0.39736 Ring Bonds 4.23264 Total Torsion 3.83528 Nonbonded vdW Repulsion 40.62654 vdW Attraction -26.72503 Net vdW 13.90151 Electrostatic 72.48747 RMS gradient = 3.59E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 39 63 0 1.370 1.364 0.006 0.015 6.301 N1 #1 C3 #5 39 63 0 1.377 1.364 0.013 0.074 6.301 N1 #1 C4 #9 39 1 0 1.456 1.445 0.011 0.052 6.114 C1 #2 N2 #3 63 66 0 1.320 1.313 0.007 0.027 8.326 C1 #2 N3 #6 63 45 0 1.435 1.411 0.024 0.206 5.119 N2 #3 C2 #4 66 64 0 1.370 1.369 0.001 0.000 4.456 C2 #4 C3 #5 64 63 0 1.376 1.377 -0.001 0.001 7.118 C2 #4 H1 #17 64 5 0 1.083 1.080 0.003 0.005 5.506 C3 #5 H2 #18 63 5 0 1.083 1.080 0.003 0.003 5.531 N3 #6 O1 #7 45 32 0 1.239 1.233 0.006 0.021 9.420 N3 #6 O2 #8 45 32 0 1.237 1.233 0.004 0.010 9.420 C4 #9 C5 #10 1 1 0 1.537 1.508 0.029 0.240 4.258 C4 #9 H3 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #9 H4 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 C5 #10 O3 #11 1 6 0 1.437 1.418 0.019 0.132 5.047 C5 #10 C6 #12 1 1 0 1.542 1.508 0.034 0.323 4.258 C5 #10 H5 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 O3 #11 H6 #22 6 21 0 0.974 0.972 0.002 0.003 7.794 C6 #12 N4 #13 1 8 0 1.466 1.451 0.015 0.084 5.084 C6 #12 H7 #23 1 5 0 1.100 1.093 0.007 0.014 4.766 C6 #12 H8 #24 1 5 0 1.098 1.093 0.005 0.009 4.766 N4 #13 C7 #14 8 22 0 1.461 1.457 0.004 0.006 4.223 N4 #13 C8 #15 8 22 0 1.460 1.457 0.003 0.002 4.223 C7 #14 C8 #15 22 22 0 1.511 1.499 0.012 0.040 3.969 C7 #14 H9 #25 22 5 0 1.083 1.082 0.001 0.001 5.191 C7 #14 H10 #26 22 5 0 1.084 1.082 0.002 0.001 5.191 C8 #15 C9 #16 22 1 0 1.490 1.482 0.008 0.020 4.286 C8 #15 H11 #27 22 5 0 1.084 1.082 0.002 0.002 5.191 C9 #16 H12 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #16 H13 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #16 H14 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.3036 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C3 63 39 63 0 106.439 109.599 -3.160 0.258 1.152 C1 N1 #1 C4 63 39 1 0 129.367 123.380 5.987 0.643 0.854 C3 N1 #1 C4 63 39 1 0 124.045 123.380 0.665 0.008 0.854 N1 C1 #2 N2 39 63 66 0 112.194 110.865 1.329 0.039 1.012 N1 C1 #2 N3 39 63 45 0 124.737 115.115 9.622 2.208 1.166 N2 C1 #2 N3 66 63 45 0 123.065 116.157 6.908 1.159 1.164 C1 N2 #3 C2 63 66 64 0 104.983 103.779 1.204 0.038 1.206 N2 C2 #4 C3 66 64 63 0 110.809 111.621 -0.812 0.015 1.038 N2 C2 #4 H1 66 64 5 0 121.345 120.478 0.867 0.011 0.699 C3 C2 #4 H1 63 64 5 0 127.845 126.170 1.675 0.030 0.501 N1 C3 #5 C2 39 63 64 0 105.575 107.255 -1.680 0.051 0.813 N1 C3 #5 H2 39 63 5 0 122.401 121.127 1.274 0.022 0.617 C2 C3 #5 H2 64 63 5 0 132.021 131.721 0.300 0.001 0.577 C1 N3 #6 O1 63 45 32 0 116.931 116.765 0.166 0.001 1.335 C1 N3 #6 O2 63 45 32 0 117.434 116.765 0.669 0.013 1.335 O1 N3 #6 O2 32 45 32 0 125.634 128.036 -2.402 0.189 1.467 N1 C4 #9 C5 39 1 1 0 113.021 109.170 3.851 0.293 0.927 N1 C4 #9 H3 39 1 5 0 107.313 106.299 1.014 0.018 0.811 N1 C4 #9 H4 39 1 5 0 106.266 106.299 -0.033 0.000 0.811 C5 C4 #9 H3 1 1 5 0 112.780 110.549 2.231 0.068 0.636 C5 C4 #9 H4 1 1 5 0 109.998 110.549 -0.551 0.004 0.636 H3 C4 #9 H4 5 1 5 0 107.084 108.836 -1.752 0.035 0.516 C4 C5 #10 O3 1 1 6 0 110.054 108.133 1.921 0.079 0.992 C4 C5 #10 C6 1 1 1 0 111.425 109.608 1.817 0.061 0.851 C4 C5 #10 H5 1 1 5 0 111.347 110.549 0.798 0.009 0.636 O3 C5 #10 C6 6 1 1 0 107.367 108.133 -0.766 0.013 0.992 O3 C5 #10 H5 6 1 5 0 107.070 108.577 -1.507 0.039 0.781 C6 C5 #10 H5 1 1 5 0 109.405 110.549 -1.144 0.018 0.636 C5 O3 #11 H6 1 6 21 0 107.669 106.503 1.166 0.023 0.793 C5 C6 #12 N4 1 1 8 0 111.991 108.290 3.701 0.227 0.777 C5 C6 #12 H7 1 1 5 0 108.695 110.549 -1.854 0.049 0.636 C5 C6 #12 H8 1 1 5 0 108.892 110.549 -1.657 0.039 0.636 N4 C6 #12 H7 8 1 5 0 113.254 110.297 2.957 0.123 0.653 N4 C6 #12 H8 8 1 5 0 108.662 110.297 -1.635 0.039 0.653 H7 C6 #12 H8 5 1 5 0 105.046 108.836 -3.790 0.167 0.516 C6 N4 #13 C7 1 8 22 0 113.229 109.200 4.029 0.397 1.147 C6 N4 #13 C8 1 8 22 0 113.675 109.200 4.475 0.488 1.147 C7 N4 #13 C8 22 8 22 3 62.293 57.087 5.206 0.120 0.209 N4 C7 #14 C8 8 22 22 3 58.801 61.507 -2.706 0.029 0.176 N4 C7 #14 H9 8 22 5 0 118.742 115.758 2.984 0.119 0.621 N4 C7 #14 H10 8 22 5 0 115.693 115.758 -0.065 0.000 0.621 C8 C7 #14 H9 22 22 5 0 118.527 117.875 0.652 0.005 0.583 C8 C7 #14 H10 22 22 5 0 118.672 117.875 0.797 0.008 0.583 H9 C7 #14 H10 5 22 5 0 114.956 114.938 0.018 0.000 0.242 N4 C8 #15 C7 8 22 22 3 58.906 61.507 -2.601 0.027 0.176 N4 C8 #15 C9 8 22 1 0 118.985 117.469 1.516 0.048 0.973 N4 C8 #15 H11 8 22 5 0 119.072 115.758 3.314 0.146 0.621 C7 C8 #15 C9 22 22 1 0 120.103 118.246 1.857 0.065 0.871 C7 C8 #15 H11 22 22 5 0 118.261 117.875 0.386 0.002 0.583 C9 C8 #15 H11 1 22 5 0 112.082 111.788 0.294 0.001 0.604 C8 C9 #16 H12 22 1 5 0 110.198 110.380 -0.182 0.000 0.618 C8 C9 #16 H13 22 1 5 0 112.349 110.380 1.969 0.052 0.618 C8 C9 #16 H14 22 1 5 0 109.998 110.380 -0.382 0.002 0.618 H12 C9 #16 H13 5 1 5 0 108.113 108.836 -0.723 0.006 0.516 H12 C9 #16 H14 5 1 5 0 107.972 108.836 -0.864 0.008 0.516 H13 C9 #16 H14 5 1 5 0 108.081 108.836 -0.755 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 7.5200 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C3 63 39 63 0 106.439 -3.160 0.006 -0.021 0.469 C3 N1 #1 C1 63 39 63 0 106.439 -3.160 0.013 -0.048 0.469 C1 N1 #1 C4 63 39 1 0 129.367 5.987 0.006 0.043 0.500 C4 N1 #1 C1 1 39 63 0 129.367 5.987 0.011 0.052 0.313 C3 N1 #1 C4 63 39 1 0 124.045 0.665 0.013 0.011 0.500 C4 N1 #1 C3 1 39 63 0 124.045 0.665 0.011 0.006 0.313 N1 C1 #2 N2 39 63 66 0 112.194 1.329 0.006 0.008 0.436 N2 C1 #2 N1 66 63 39 0 112.194 1.329 0.007 0.012 0.525 N1 C1 #2 N3 39 63 45 0 124.737 9.622 0.006 0.041 0.300 N3 C1 #2 N1 45 63 39 0 124.737 9.622 0.024 0.176 0.300 N2 C1 #2 N3 66 63 45 0 123.065 6.908 0.007 0.035 0.300 N3 C1 #2 N2 45 63 66 0 123.065 6.908 0.024 0.126 0.300 C1 N2 #3 C2 63 66 64 0 104.983 1.204 0.007 0.004 0.213 C2 N2 #3 C1 64 66 63 0 104.983 1.204 0.001 0.000 -0.173 N2 C2 #4 C3 66 64 63 0 110.809 -0.812 0.001 0.000 0.078 C3 C2 #4 N2 63 64 66 0 110.809 -0.812 -0.001 0.000 0.171 N2 C2 #4 H1 66 64 5 0 121.345 0.867 0.001 0.001 0.452 H1 C2 #4 N2 5 64 66 0 121.345 0.867 0.003 0.001 0.113 C3 C2 #4 H1 63 64 5 0 127.845 1.675 -0.001 -0.002 0.345 H1 C2 #4 C3 5 64 63 0 127.845 1.675 0.003 0.001 0.086 N1 C3 #5 C2 39 63 64 0 105.575 -1.680 0.013 -0.023 0.422 C2 C3 #5 N1 64 63 39 0 105.575 -1.680 -0.001 0.002 0.409 N1 C3 #5 H2 39 63 5 0 122.401 1.274 0.013 0.027 0.654 H2 C3 #5 N1 5 63 39 0 122.401 1.274 0.003 0.000 0.009 C2 C3 #5 H2 64 63 5 0 132.021 0.300 -0.001 0.000 0.370 H2 C3 #5 C2 5 63 64 0 132.021 0.300 0.003 0.000 0.055 C1 N3 #6 O1 63 45 32 0 116.931 0.166 0.024 0.003 0.300 O1 N3 #6 C1 32 45 63 0 116.931 0.166 0.006 0.001 0.300 C1 N3 #6 O2 63 45 32 0 117.434 0.669 0.024 0.012 0.300 O2 N3 #6 C1 32 45 63 0 117.434 0.669 0.004 0.002 0.300 O1 N3 #6 O2 32 45 32 0 125.634 -2.402 0.006 -0.010 0.300 O2 N3 #6 O1 32 45 32 0 125.634 -2.402 0.004 -0.007 0.300 N1 C4 #9 C5 39 1 1 0 113.021 3.851 0.011 0.063 0.595 C5 C4 #9 N1 1 1 39 0 113.021 3.851 0.029 0.040 0.144 N1 C4 #9 H3 39 1 5 0 107.313 1.014 0.011 0.017 0.607 H3 C4 #9 N1 5 1 39 0 107.313 1.014 0.001 0.000 0.092 N1 C4 #9 H4 39 1 5 0 106.266 -0.033 0.011 -0.001 0.607 H4 C4 #9 N1 5 1 39 0 106.266 -0.033 0.005 0.000 0.092 C5 C4 #9 H3 1 1 5 0 112.780 2.231 0.029 0.037 0.227 H3 C4 #9 C5 5 1 1 0 112.780 2.231 0.001 0.001 0.070 C5 C4 #9 H4 1 1 5 0 109.998 -0.551 0.029 -0.009 0.227 H4 C4 #9 C5 5 1 1 0 109.998 -0.551 0.005 0.000 0.070 H3 C4 #9 H4 5 1 5 0 107.084 -1.752 0.001 -0.001 0.115 H4 C4 #9 H3 5 1 5 0 107.084 -1.752 0.005 -0.002 0.115 C4 C5 #10 O3 1 1 6 0 110.054 1.921 0.029 0.024 0.173 O3 C5 #10 C4 6 1 1 0 110.054 1.921 0.019 0.039 0.417 C4 C5 #10 C6 1 1 1 0 111.425 1.817 0.029 0.027 0.206 C6 C5 #10 C4 1 1 1 0 111.425 1.817 0.034 0.032 0.206 C4 C5 #10 H5 1 1 5 0 111.347 0.798 0.029 0.013 0.227 H5 C5 #10 C4 5 1 1 0 111.347 0.798 0.003 0.000 0.070 O3 C5 #10 C6 6 1 1 0 107.367 -0.766 0.019 -0.016 0.417 C6 C5 #10 O3 1 1 6 0 107.367 -0.766 0.034 -0.011 0.173 O3 C5 #10 H5 6 1 5 0 107.070 -1.507 0.019 -0.032 0.436 H5 C5 #10 O3 5 1 6 0 107.070 -1.507 0.003 0.000 0.013 C6 C5 #10 H5 1 1 5 0 109.405 -1.144 0.034 -0.022 0.227 H5 C5 #10 C6 5 1 1 0 109.405 -1.144 0.003 -0.001 0.070 C5 O3 #11 H6 1 6 21 0 107.669 1.166 0.019 0.015 0.256 H6 O3 #11 C5 21 6 1 0 107.669 1.166 0.002 0.001 0.143 C5 C6 #12 N4 1 1 8 0 111.991 3.701 0.034 0.042 0.136 N4 C6 #12 C5 8 1 1 0 111.991 3.701 0.015 0.040 0.282 C5 C6 #12 H7 1 1 5 0 108.695 -1.854 0.034 -0.035 0.227 H7 C6 #12 C5 5 1 1 0 108.695 -1.854 0.007 -0.002 0.070 C5 C6 #12 H8 1 1 5 0 108.892 -1.657 0.034 -0.032 0.227 H8 C6 #12 C5 5 1 1 0 108.892 -1.657 0.005 -0.001 0.070 N4 C6 #12 H7 8 1 5 0 113.254 2.957 0.015 0.041 0.358 H7 C6 #12 N4 5 1 8 0 113.254 2.957 0.007 0.001 0.027 N4 C6 #12 H8 8 1 5 0 108.662 -1.635 0.015 -0.023 0.358 H8 C6 #12 N4 5 1 8 0 108.662 -1.635 0.005 -0.001 0.027 H7 C6 #12 H8 5 1 5 0 105.046 -3.790 0.007 -0.007 0.115 H8 C6 #12 H7 5 1 5 0 105.046 -3.790 0.005 -0.006 0.115 C6 N4 #13 C7 1 8 22 0 113.229 4.029 0.015 0.047 0.300 C7 N4 #13 C6 22 8 1 0 113.229 4.029 0.004 0.014 0.300 C6 N4 #13 C8 1 8 22 0 113.675 4.475 0.015 0.052 0.300 C8 N4 #13 C6 22 8 1 0 113.675 4.475 0.003 0.010 0.300 C7 N4 #13 C8 22 8 22 5 62.293 5.206 0.004 0.018 0.300 C8 N4 #13 C7 22 8 22 5 62.293 5.206 0.003 0.011 0.300 N4 C7 #14 C8 8 22 22 5 58.801 -2.706 0.004 -0.009 0.300 C8 C7 #14 N4 22 22 8 5 58.801 -2.706 0.012 -0.024 0.300 N4 C7 #14 H9 8 22 5 0 118.742 2.984 0.004 0.010 0.300 H9 C7 #14 N4 5 22 8 0 118.742 2.984 0.001 0.001 0.100 N4 C7 #14 H10 8 22 5 0 115.693 -0.065 0.004 0.000 0.300 H10 C7 #14 N4 5 22 8 0 115.693 -0.065 0.002 0.000 0.100 C8 C7 #14 H9 22 22 5 0 118.527 0.652 0.012 0.002 0.108 H9 C7 #14 C8 5 22 22 0 118.527 0.652 0.001 0.000 0.181 C8 C7 #14 H10 22 22 5 0 118.672 0.797 0.012 0.003 0.108 H10 C7 #14 C8 5 22 22 0 118.672 0.797 0.002 0.001 0.181 H9 C7 #14 H10 5 22 5 0 114.956 0.018 0.001 0.000 0.254 H10 C7 #14 H9 5 22 5 0 114.956 0.018 0.002 0.000 0.254 N4 C8 #15 C7 8 22 22 5 58.906 -2.601 0.003 -0.006 0.300 C7 C8 #15 N4 22 22 8 5 58.906 -2.601 0.012 -0.024 0.300 N4 C8 #15 C9 8 22 1 0 118.985 1.516 0.003 0.003 0.300 C9 C8 #15 N4 1 22 8 0 118.985 1.516 0.008 0.009 0.300 N4 C8 #15 H11 8 22 5 0 119.072 3.314 0.003 0.007 0.300 H11 C8 #15 N4 5 22 8 0 119.072 3.314 0.002 0.002 0.100 C7 C8 #15 C9 22 22 1 0 120.103 1.857 0.012 0.002 0.039 C9 C8 #15 C7 1 22 22 0 120.103 1.857 0.008 0.007 0.199 C7 C8 #15 H11 22 22 5 0 118.261 0.386 0.012 0.001 0.108 H11 C8 #15 C7 5 22 22 0 118.261 0.386 0.002 0.000 0.181 C9 C8 #15 H11 1 22 5 0 112.082 0.294 0.008 0.000 0.067 H11 C8 #15 C9 5 22 1 0 112.082 0.294 0.002 0.000 0.174 C8 C9 #16 H12 22 1 5 0 110.198 -0.182 0.008 -0.001 0.267 H12 C9 #16 C8 5 1 22 0 110.198 -0.182 0.001 0.000 0.055 C8 C9 #16 H13 22 1 5 0 112.349 1.969 0.008 0.011 0.267 H13 C9 #16 C8 5 1 22 0 112.349 1.969 0.002 0.001 0.055 C8 C9 #16 H14 22 1 5 0 109.998 -0.382 0.008 -0.002 0.267 H14 C9 #16 C8 5 1 22 0 109.998 -0.382 0.002 0.000 0.055 H12 C9 #16 H13 5 1 5 0 108.113 -0.723 0.001 0.000 0.115 H13 C9 #16 H12 5 1 5 0 108.113 -0.723 0.002 0.000 0.115 H12 C9 #16 H14 5 1 5 0 107.972 -0.864 0.001 0.000 0.115 H14 C9 #16 H12 5 1 5 0 107.972 -0.864 0.002 0.000 0.115 H13 C9 #16 H14 5 1 5 0 108.081 -0.755 0.002 0.000 0.115 H14 C9 #16 H13 5 1 5 0 108.081 -0.755 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8288 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C3 C4 #9 63 39 63 1 3.378 0.003 0.012 C1 N1 C4 C3 #5 63 39 1 63 -4.192 0.005 0.012 C3 N1 C4 C1 #2 63 39 1 63 3.911 0.004 0.012 N1 C1 N2 N3 #6 39 63 66 45 0.614 0.000 0.050 N1 C1 N3 N2 #3 39 63 45 66 -0.692 0.001 0.050 N2 C1 N3 N1 #1 66 63 45 39 0.678 0.001 0.050 N2 C2 C3 H1 #17 66 64 63 5 -0.277 0.000 0.043 N2 C2 H1 C3 #5 66 64 5 63 0.303 0.000 0.043 C3 C2 H1 N2 #3 63 64 5 66 -0.327 0.000 0.043 N1 C3 C2 H2 #18 39 63 64 5 0.491 0.000 0.019 N1 C3 H2 C2 #4 39 63 5 64 -0.561 0.000 0.019 C2 C3 H2 N1 #1 64 63 5 39 0.637 0.000 0.019 C1 N3 O1 O2 #8 63 45 32 32 -0.130 0.000 0.150 C1 N3 O2 O1 #7 63 45 32 32 0.131 0.000 0.150 O1 N3 O2 C1 #2 32 45 32 63 -0.143 0.000 0.150 C6 N4 C7 C8 #15 1 8 22 22 -58.529 0.000 0.000 C6 N4 C8 C7 #14 1 8 22 22 58.848 0.000 0.000 C7 N4 C8 C6 #12 22 8 22 1 -62.286 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0139 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 39 63 66 64 0 0.340 0.000 0.000 7.000 0.000 N1 C1 #2 N3 #6 O1 39 63 45 32 0 33.103 0.537 0.000 1.800 0.000 N1 C1 #2 N3 #6 O2 39 63 45 32 0 -147.044 0.533 0.000 1.800 0.000 N1 C3 #5 C2 #4 N2 39 63 64 66 0 -0.098 0.000 0.000 7.000 0.000 N1 C3 #5 C2 #4 H1 39 63 64 5 0 -179.747 0.000 0.000 7.000 0.000 N1 C4 #9 C5 #10 O3 39 1 1 6 0 -64.148 0.004 0.000 0.000 0.300 N1 C4 #9 C5 #10 C6 39 1 1 1 0 176.867 0.002 0.000 0.000 0.300 N1 C4 #9 C5 #10 H5 39 1 1 5 0 54.418 0.006 0.000 0.000 0.278 C1 N1 #1 C3 #5 C2 63 39 63 64 0 0.291 0.000 0.000 4.000 0.000 C1 N1 #1 C3 #5 H2 63 39 63 5 0 -179.127 0.001 0.000 4.000 0.000 C1 N1 #1 C4 #9 C5 63 39 1 1 0 -92.854 -0.112 0.000 -0.080 -0.056 C1 N1 #1 C4 #9 H3 63 39 1 5 0 32.114 -0.050 0.000 0.000 -0.113 C1 N1 #1 C4 #9 H4 63 39 1 5 0 146.412 -0.067 0.000 0.000 -0.113 C1 N2 #3 C2 #4 C3 63 66 64 63 0 -0.143 0.000 0.000 7.000 0.000 C1 N2 #3 C2 #4 H1 63 66 64 5 0 179.533 0.000 0.000 7.000 0.000 N2 C1 #2 N1 #1 C3 66 63 39 63 0 -0.408 0.000 0.000 4.000 0.000 N2 C1 #2 N1 #1 C4 66 63 39 1 0 -176.036 0.019 0.000 4.000 0.000 N2 C1 #2 N3 #6 O1 66 63 45 32 0 -146.071 0.561 0.000 1.800 0.000 N2 C1 #2 N3 #6 O2 66 63 45 32 0 33.782 0.557 0.000 1.800 0.000 N2 C2 #4 C3 #5 H2 66 64 63 5 0 179.241 0.001 0.000 7.000 0.000 C2 N2 #3 C1 #2 N3 64 66 63 45 0 179.607 0.000 0.000 7.000 0.000 C2 C3 #5 N1 #1 C4 64 63 39 1 0 176.213 0.017 0.000 4.000 0.000 C3 N1 #1 C1 #2 N3 63 39 63 45 0 -179.660 0.000 0.000 4.000 0.000 C3 N1 #1 C4 #9 C5 63 39 1 1 0 92.208 -0.111 0.000 -0.080 -0.056 C3 N1 #1 C4 #9 H3 63 39 1 5 0 -142.825 -0.077 0.000 0.000 -0.113 C3 N1 #1 C4 #9 H4 63 39 1 5 0 -28.527 -0.061 0.000 0.000 -0.113 N3 C1 #2 N1 #1 C4 45 63 39 1 0 4.711 0.027 0.000 4.000 0.000 C4 N1 #1 C3 #5 H2 1 39 63 5 0 -3.205 0.013 0.000 4.000 0.000 C4 C5 #10 O3 #11 H6 1 1 6 21 0 77.656 0.305 0.000 0.270 0.237 C4 C5 #10 C6 #12 N4 1 1 1 8 0 -58.250 -1.148 -1.420 -0.092 1.101 C4 C5 #10 C6 #12 H7 1 1 1 5 0 175.865 0.001 0.639 -0.630 0.264 C4 C5 #10 C6 #12 H8 1 1 1 5 0 61.946 -0.020 0.639 -0.630 0.264 C5 C6 #12 N4 #13 C7 1 1 8 22 0 -161.714 0.077 0.000 -0.300 0.500 C5 C6 #12 N4 #13 C8 1 1 8 22 0 -93.078 -0.009 0.000 -0.300 0.500 O3 C5 #10 C4 #9 H3 6 1 1 5 0 173.904 0.017 -0.654 1.072 0.279 O3 C5 #10 C4 #9 H4 6 1 1 5 0 54.439 0.198 -0.654 1.072 0.279 O3 C5 #10 C6 #12 N4 6 1 1 8 0 -178.825 0.000 0.000 0.000 0.300 O3 C5 #10 C6 #12 H7 6 1 1 5 0 55.290 0.215 -0.654 1.072 0.279 O3 C5 #10 C6 #12 H8 6 1 1 5 0 -58.630 0.285 -0.654 1.072 0.279 C6 C5 #10 C4 #9 H3 1 1 1 5 0 54.920 0.086 0.639 -0.630 0.264 C6 C5 #10 C4 #9 H4 1 1 1 5 0 -64.546 -0.053 0.639 -0.630 0.264 C6 C5 #10 O3 #11 H6 1 1 6 21 0 -160.905 0.083 0.000 0.270 0.237 C6 N4 #13 C7 #14 C8 1 8 22 22 0 105.555 0.257 0.000 0.000 0.297 C6 N4 #13 C7 #14 H9 1 8 22 5 0 -2.181 0.296 0.000 0.000 0.297 C6 N4 #13 C7 #14 H10 1 8 22 5 0 -145.109 0.186 0.000 0.000 0.297 C6 N4 #13 C8 #15 C7 1 8 22 22 0 -104.842 0.253 0.000 0.000 0.297 C6 N4 #13 C8 #15 C9 1 8 22 1 0 145.556 0.183 0.000 0.000 0.297 C6 N4 #13 C8 #15 H11 1 8 22 5 0 2.456 0.296 0.000 0.000 0.297 N4 C6 #12 C5 #10 H5 8 1 1 5 0 65.310 -1.540 -0.744 -1.235 0.337 N4 C7 #14 C8 #15 C9 8 22 22 1 0 107.726 0.212 0.000 0.000 0.236 N4 C7 #14 C8 #15 H11 8 22 22 5 0 -108.664 0.216 0.000 0.000 0.236 N4 C8 #15 C7 #14 H9 8 22 22 5 0 108.100 0.214 0.000 0.000 0.236 N4 C8 #15 C7 #14 H10 8 22 22 5 0 -104.271 0.198 0.000 0.000 0.236 N4 C8 #15 C9 #16 H12 8 22 1 5 0 -89.526 0.115 0.000 0.000 0.236 N4 C8 #15 C9 #16 H13 8 22 1 5 0 31.098 0.111 0.000 0.000 0.236 N4 C8 #15 C9 #16 H14 8 22 1 5 0 151.544 0.108 0.000 0.000 0.236 C7 N4 #13 C6 #12 H7 22 8 1 5 0 -38.362 0.028 0.000 -0.300 0.500 C7 N4 #13 C6 #12 H8 22 8 1 5 0 77.956 -0.184 0.000 -0.300 0.500 C7 N4 #13 C8 #15 C9 22 8 22 1 0 -109.602 0.276 0.000 0.000 0.297 C7 N4 #13 C8 #15 H11 22 8 22 5 0 107.298 0.265 0.000 0.000 0.297 C7 C8 #15 C9 #16 H12 22 22 1 5 0 -158.347 0.068 0.000 0.000 0.236 C7 C8 #15 C9 #16 H13 22 22 1 5 0 -37.723 0.072 0.000 0.000 0.236 C7 C8 #15 C9 #16 H14 22 22 1 5 0 82.722 0.074 0.000 0.000 0.236 C8 N4 #13 C6 #12 H7 22 8 1 5 0 30.274 0.170 0.000 -0.300 0.500 C8 N4 #13 C6 #12 H8 22 8 1 5 0 146.593 0.203 0.000 -0.300 0.500 C8 N4 #13 C7 #14 H9 22 8 22 5 0 -107.737 0.267 0.000 0.000 0.297 C8 N4 #13 C7 #14 H10 22 8 22 5 0 109.336 0.274 0.000 0.000 0.297 C9 C8 #15 C7 #14 H9 1 22 22 5 0 -144.174 0.153 0.000 0.000 0.236 C9 C8 #15 C7 #14 H10 1 22 22 5 0 3.455 0.234 0.000 0.000 0.236 H1 C2 #4 C3 #5 H2 5 64 63 5 0 -0.409 0.000 0.000 7.000 0.000 H3 C4 #9 C5 #10 H5 5 1 1 5 0 -67.529 -0.975 0.284 -1.386 0.314 H4 C4 #9 C5 #10 H5 5 1 1 5 0 173.005 -0.009 0.284 -1.386 0.314 H5 C5 #10 O3 #11 H6 5 1 6 21 0 -43.506 0.444 0.596 -0.276 0.346 H5 C5 #10 C6 #12 H7 5 1 1 5 0 -60.575 -0.840 0.284 -1.386 0.314 H5 C5 #10 C6 #12 H8 5 1 1 5 0 -174.494 -0.006 0.284 -1.386 0.314 H9 C7 #14 C8 #15 H11 5 22 22 5 0 -0.564 0.236 0.000 0.000 0.236 H10 C7 #14 C8 #15 H11 5 22 22 5 0 147.065 0.136 0.000 0.000 0.236 H11 C8 #15 C9 #16 H12 5 22 1 5 0 55.980 0.003 0.000 0.000 0.236 H11 C8 #15 C9 #16 H13 5 22 1 5 0 176.604 0.002 0.000 0.000 0.236 H11 C8 #15 C9 #16 H14 5 22 1 5 0 -62.951 0.001 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 3.8353 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 85.992 13.902 40.627 -26.725 72.487 -0.397 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #6 C2 #4 3.524 0.085 0.464 -0.380 5.165 4.115 0.069 N3 #6 C3 #5 3.591 0.036 0.373 -0.336 -19.807 4.115 0.069 O1 #7 N1 #1 2.848 1.199 2.149 -0.950 -2.127 3.823 0.071 O1 #7 N2 #3 3.442 -0.066 0.140 -0.206 20.965 3.620 0.074 O1 #7 C2 #4 4.367 -0.049 0.018 -0.067 -3.018 3.955 0.064 O1 #7 C3 #5 4.134 -0.060 0.036 -0.096 12.449 3.955 0.064 O2 #8 N1 #1 3.508 -0.040 0.208 -0.248 -1.733 3.823 0.071 O2 #8 N2 #3 2.799 0.755 1.540 -0.785 25.693 3.620 0.074 O2 #8 C2 #4 4.081 -0.062 0.043 -0.105 -3.227 3.955 0.064 O2 #8 C3 #5 4.441 -0.046 0.014 -0.060 11.596 3.955 0.064 C4 #9 N2 #3 3.647 -0.063 0.112 -0.175 -9.735 3.795 0.067 C4 #9 C2 #4 3.600 0.011 0.309 -0.298 1.346 4.075 0.067 C4 #9 N3 #6 3.113 0.609 1.301 -0.692 19.321 3.984 0.070 C4 #9 O1 #7 2.951 0.647 1.352 -0.705 -14.707 3.795 0.069 C4 #9 O2 #8 4.223 -0.051 0.017 -0.068 -10.329 3.795 0.069 C5 #10 C1 #2 3.440 0.127 0.528 -0.401 5.326 4.075 0.067 C5 #10 C2 #4 4.460 -0.053 0.021 -0.074 1.592 4.075 0.067 C5 #10 C3 #5 3.380 0.196 0.644 -0.449 -6.132 4.075 0.067 C5 #10 N3 #6 3.801 -0.063 0.127 -0.190 23.179 3.984 0.070 C5 #10 O1 #7 3.220 0.113 0.515 -0.402 -14.785 3.795 0.069 O3 #11 N1 #1 2.966 0.615 1.308 -0.693 -2.673 3.799 0.070 O3 #11 C1 #2 4.054 -0.060 0.043 -0.103 -14.665 3.936 0.063 O3 #11 C2 #4 4.411 -0.045 0.014 -0.059 -3.908 3.936 0.063 O3 #11 C3 #5 3.277 0.169 0.581 -0.412 20.470 3.936 0.063 C6 #12 N1 #1 3.850 -0.068 0.100 -0.168 0.821 3.961 0.070 C6 #12 O1 #7 4.120 -0.057 0.024 -0.081 -11.181 3.795 0.069 N4 #13 N1 #1 4.313 -0.061 0.028 -0.089 -2.123 4.006 0.072 N4 #13 O1 #7 3.827 -0.070 0.075 -0.146 26.098 3.850 0.070 N4 #13 C4 #9 2.980 1.126 2.041 -0.915 -12.311 3.984 0.070 N4 #13 O3 #11 3.716 -0.067 0.100 -0.167 26.351 3.827 0.069 C7 #14 C4 #9 4.419 -0.050 0.016 -0.066 -0.798 3.961 0.068 C7 #14 C5 #10 3.789 -0.062 0.119 -0.181 -0.763 3.961 0.068 C8 #15 O1 #7 3.913 -0.067 0.051 -0.117 1.612 3.823 0.068 C8 #15 C4 #9 4.050 -0.066 0.051 -0.117 -0.766 3.961 0.068 C8 #15 C5 #10 3.309 0.168 0.604 -0.436 -0.768 3.961 0.068 C9 #16 O1 #7 3.696 -0.067 0.097 -0.164 -4.379 3.795 0.069 C9 #16 C5 #10 4.292 -0.055 0.022 -0.077 2.034 3.938 0.068 C9 #16 C6 #12 3.751 -0.061 0.126 -0.186 1.681 3.938 0.068 H1 #17 N1 #1 3.251 -0.004 0.113 -0.117 0.539 3.633 0.028 H1 #17 C1 #2 3.165 0.063 0.222 -0.159 3.097 3.793 0.025 H2 #18 C1 #2 3.234 0.035 0.173 -0.139 3.031 3.793 0.025 H2 #18 N2 #3 3.322 -0.033 0.040 -0.073 -6.262 3.368 0.034 H2 #18 C4 #9 2.788 0.278 0.572 -0.294 3.364 3.599 0.028 H2 #18 C5 #10 3.519 -0.028 0.037 -0.065 3.908 3.599 0.028 H2 #18 O3 #11 3.093 -0.026 0.088 -0.113 -10.776 3.325 0.035 H2 #18 H1 #17 2.765 -0.016 0.053 -0.069 1.990 2.970 0.022 H3 #19 C1 #2 2.714 0.682 1.110 -0.428 0.000 3.793 0.025 H3 #19 C3 #5 3.288 0.019 0.143 -0.125 0.000 3.793 0.025 H3 #19 N3 #6 2.818 0.309 0.614 -0.305 0.000 3.667 0.028 H3 #19 O1 #7 2.573 0.418 0.813 -0.395 0.000 3.368 0.034 H3 #19 O3 #11 3.401 -0.034 0.026 -0.061 0.000 3.325 0.035 H3 #19 C6 #12 2.790 0.276 0.569 -0.293 0.000 3.599 0.028 H3 #19 N4 #13 2.645 0.701 1.160 -0.459 0.000 3.667 0.028 H3 #19 C8 #15 3.669 -0.027 0.024 -0.051 0.000 3.633 0.027 H4 #20 C1 #2 3.319 0.011 0.128 -0.117 0.000 3.793 0.025 H4 #20 C2 #4 3.865 -0.024 0.019 -0.043 0.000 3.793 0.025 H4 #20 C3 #5 2.593 1.116 1.688 -0.572 0.000 3.793 0.025 H4 #20 O3 #11 2.655 0.216 0.519 -0.304 0.000 3.325 0.035 H4 #20 C6 #12 2.824 0.229 0.499 -0.270 0.000 3.599 0.028 H4 #20 N4 #13 3.393 -0.018 0.074 -0.092 0.000 3.667 0.028 H4 #20 H2 #18 2.487 0.051 0.187 -0.137 0.000 2.970 0.022 H5 #21 N1 #1 2.742 0.406 0.757 -0.351 0.000 3.633 0.028 H5 #21 C1 #2 3.279 0.021 0.148 -0.127 0.000 3.793 0.025 H5 #21 C3 #5 3.749 -0.025 0.029 -0.053 0.000 3.793 0.025 H5 #21 N3 #6 3.368 -0.016 0.081 -0.097 0.000 3.667 0.028 H5 #21 O1 #7 2.602 0.355 0.722 -0.367 0.000 3.368 0.034 H5 #21 N4 #13 2.787 0.361 0.689 -0.328 0.000 3.667 0.028 H5 #21 C8 #15 3.123 0.029 0.176 -0.147 0.000 3.633 0.027 H5 #21 H3 #19 2.615 0.006 0.104 -0.099 0.000 2.970 0.022 H5 #21 H4 #20 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H6 #22 N1 #1 2.765 0.078 0.292 -0.214 2.246 3.299 0.034 H6 #22 C1 #2 3.678 -0.026 0.011 -0.038 9.494 3.403 0.031 H6 #22 C3 #5 2.895 0.048 0.227 -0.179 -13.601 3.403 0.031 H6 #22 C4 #9 2.735 0.083 0.297 -0.214 9.142 3.276 0.033 H6 #22 C6 #12 3.228 -0.033 0.040 -0.073 8.206 3.276 0.033 H6 #22 H2 #18 2.858 -0.021 0.016 -0.036 6.851 2.792 0.021 H6 #22 H5 #21 2.184 0.181 0.389 -0.208 0.000 2.792 0.021 H7 #23 C4 #9 3.483 -0.027 0.043 -0.070 0.000 3.599 0.028 H7 #23 O3 #11 2.595 0.312 0.664 -0.352 0.000 3.325 0.035 H7 #23 C7 #14 2.614 0.714 1.176 -0.461 0.000 3.633 0.027 H7 #23 C8 #15 2.581 0.827 1.327 -0.500 0.000 3.633 0.027 H7 #23 H5 #21 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H8 #24 C4 #9 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H8 #24 O3 #11 2.625 0.262 0.589 -0.327 0.000 3.325 0.035 H8 #24 C7 #14 2.835 0.245 0.519 -0.274 0.000 3.633 0.027 H8 #24 C8 #15 3.312 -0.013 0.087 -0.100 0.000 3.633 0.027 H8 #24 H3 #19 3.120 -0.020 0.011 -0.031 0.000 2.970 0.022 H8 #24 H4 #20 2.623 0.004 0.101 -0.097 0.000 2.970 0.022 H8 #24 H5 #21 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #25 C6 #12 2.592 0.722 1.190 -0.469 2.545 3.599 0.028 H9 #25 C9 #16 3.502 -0.027 0.040 -0.067 0.666 3.599 0.028 H9 #25 H7 #23 2.385 0.120 0.299 -0.179 0.000 2.970 0.022 H9 #25 H8 #24 2.804 -0.018 0.045 -0.063 0.000 2.970 0.022 H10 #26 C6 #12 3.351 -0.021 0.069 -0.090 1.977 3.599 0.028 H10 #26 C9 #16 2.800 0.262 0.548 -0.286 0.830 3.599 0.028 H11 #27 C5 #10 3.317 -0.017 0.078 -0.096 2.761 3.599 0.028 H11 #27 C6 #12 2.606 0.677 1.129 -0.453 2.532 3.599 0.028 H11 #27 H5 #21 2.922 -0.021 0.027 -0.048 0.000 2.970 0.022 H11 #27 H7 #23 2.327 0.180 0.389 -0.210 0.000 2.970 0.022 H11 #27 H9 #25 2.542 0.027 0.146 -0.119 0.961 2.970 0.022 H11 #27 H10 #26 3.132 -0.020 0.011 -0.030 0.783 2.970 0.022 H12 #28 O1 #7 2.893 0.038 0.223 -0.185 0.000 3.368 0.034 H12 #28 N4 #13 3.049 0.077 0.261 -0.184 0.000 3.667 0.028 H12 #28 C7 #14 3.486 -0.026 0.046 -0.072 0.000 3.633 0.027 H12 #28 H11 #27 2.467 0.061 0.205 -0.144 0.000 2.970 0.022 H13 #29 N4 #13 2.697 0.554 0.959 -0.405 0.000 3.667 0.028 H13 #29 C7 #14 2.782 0.323 0.632 -0.310 0.000 3.633 0.027 H13 #29 H10 #26 2.606 0.008 0.109 -0.101 0.000 2.970 0.022 H13 #29 H11 #27 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H14 #30 N4 #13 3.408 -0.020 0.070 -0.089 0.000 3.667 0.028 H14 #30 C7 #14 3.050 0.061 0.232 -0.171 0.000 3.633 0.027 H14 #30 H10 #26 3.136 -0.020 0.011 -0.030 0.000 2.970 0.022 H14 #30 H11 #27 2.508 0.041 0.170 -0.130 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-ACETYL-N,O-DI(METHYLCARBAMOYL)HYDROXYLAMINE (AT 105 DEG.K 981051417 New Structure Name/Conformational Index: JECVUI ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 C=ON O1 #3 O=CN N1 #4 NC=O O2 #5 OC=O C3 #6 C=ON O3 #7 O=CN N2 #8 NC=O C4 #9 CR C5 #10 CONN O4 #11 O=CN N3 #12 NC=O C6 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HNCO H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HNCO H9 #22 HC H10 #23 HC H11 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 3 O1 #3 7 N1 #4 10 O2 #5 6 C3 #6 3 O3 #7 7 N2 #8 10 C4 #9 1 C5 #10 3 O4 #11 7 N3 #12 10 C6 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 28 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 28 H9 #22 5 H10 #23 5 H11 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 O1 #3 0.000 N1 #4 0.000 O2 #5 0.000 C3 #6 0.000 O3 #7 0.000 N2 #8 0.000 C4 #9 0.000 C5 #10 0.000 O4 #11 0.000 N3 #12 0.000 C6 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.061 C2 #2 0.569 O1 #3 -0.570 N1 #4 -0.084 O2 #5 -0.185 C3 #6 0.780 O3 #7 -0.570 N2 #8 -0.730 C4 #9 0.300 C5 #10 0.690 O4 #11 -0.570 N3 #12 -0.730 C6 #13 0.300 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.370 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.370 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -82.36047 Bond Stretching 0.85221 Angle Bending 5.54786 Out-of-Plane Bending -1.02411 Stretch-Bend -0.30354 Bond Torsion Rotatable Bonds 1.91969 Ring Bonds 0.00000 Total Torsion 1.91969 Nonbonded vdW Repulsion 35.13477 vdW Attraction -20.15515 Net vdW 14.97962 Electrostatic -104.33221 RMS gradient = 4.48E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 3 0 1.509 1.492 0.017 0.085 4.190 C1 #1 H1 #14 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #1 H2 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #1 H3 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #2 O1 #3 3 7 0 1.235 1.222 0.013 0.144 12.950 C2 #2 N1 #4 3 10 0 1.384 1.369 0.015 0.093 5.829 N1 #4 O2 #5 10 6 0 1.417 1.410 0.007 0.021 5.982 N1 #4 C5 #10 10 3 0 1.398 1.369 0.029 0.323 5.829 O2 #5 C3 #6 6 3 0 1.366 1.355 0.011 0.049 5.801 C3 #6 O3 #7 3 7 0 1.223 1.222 0.001 0.001 12.950 C3 #6 N2 #8 3 10 0 1.366 1.369 -0.003 0.003 5.829 N2 #8 C4 #9 10 1 0 1.438 1.436 0.002 0.001 4.664 N2 #8 H4 #17 10 28 0 1.011 1.015 -0.004 0.007 6.663 C4 #9 H5 #18 1 5 0 1.092 1.093 -0.001 0.000 4.766 C4 #9 H6 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #9 H7 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #10 O4 #11 3 7 0 1.232 1.222 0.010 0.093 12.950 C5 #10 N3 #12 3 10 0 1.376 1.369 0.007 0.021 5.829 N3 #12 C6 #13 10 1 0 1.438 1.436 0.002 0.002 4.664 N3 #12 H8 #21 10 28 0 1.019 1.015 0.004 0.006 6.663 C6 #13 H9 #22 1 5 0 1.092 1.093 -0.001 0.000 4.766 C6 #13 H10 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #13 H11 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.8522 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 H1 3 1 5 0 109.288 108.385 0.903 0.012 0.650 C2 C1 #1 H2 3 1 5 0 110.527 108.385 2.142 0.064 0.650 C2 C1 #1 H3 3 1 5 0 110.075 108.385 1.690 0.040 0.650 H1 C1 #1 H2 5 1 5 0 107.909 108.836 -0.927 0.010 0.516 H1 C1 #1 H3 5 1 5 0 108.600 108.836 -0.236 0.001 0.516 H2 C1 #1 H3 5 1 5 0 110.386 108.836 1.550 0.027 0.516 C1 C2 #2 O1 1 3 7 0 120.261 124.410 -4.149 0.364 0.938 C1 C2 #2 N1 1 3 10 0 116.115 112.735 3.380 0.241 0.984 O1 C2 #2 N1 7 3 10 0 123.568 127.152 -3.584 0.262 0.907 C2 N1 #4 O2 3 10 6 0 117.202 110.133 7.069 1.000 0.960 C2 N1 #4 C5 3 10 3 0 128.651 120.274 8.377 1.027 0.709 O2 N1 #4 C5 6 10 3 0 111.958 110.133 1.825 0.069 0.960 N1 O2 #5 C3 10 6 3 0 111.580 108.437 3.143 0.338 1.596 O2 C3 #6 O3 6 3 7 0 124.799 124.425 0.374 0.004 1.155 O2 C3 #6 N2 6 3 10 0 109.862 112.187 -2.325 0.169 1.405 O3 C3 #6 N2 7 3 10 0 125.333 127.152 -1.819 0.067 0.907 C3 N2 #8 C4 3 10 1 0 121.172 119.600 1.572 0.044 0.821 C3 N2 #8 H4 3 10 28 0 115.508 120.277 -4.769 0.296 0.575 C4 N2 #8 H4 1 10 28 0 119.301 120.066 -0.765 0.007 0.552 N2 C4 #9 H5 10 1 5 0 108.589 107.646 0.943 0.014 0.740 N2 C4 #9 H6 10 1 5 0 108.714 107.646 1.068 0.018 0.740 N2 C4 #9 H7 10 1 5 0 110.316 107.646 2.670 0.113 0.740 H5 C4 #9 H6 5 1 5 0 109.816 108.836 0.980 0.011 0.516 H5 C4 #9 H7 5 1 5 0 110.016 108.836 1.180 0.016 0.516 H6 C4 #9 H7 5 1 5 0 109.368 108.836 0.532 0.003 0.516 N1 C5 #10 O4 10 3 7 0 123.102 127.152 -4.050 0.335 0.907 N1 C5 #10 N3 10 3 10 0 114.896 114.923 -0.027 0.000 1.612 O4 C5 #10 N3 7 3 10 0 121.970 127.152 -5.182 0.553 0.907 C5 N3 #12 C6 3 10 1 0 121.940 119.600 2.340 0.097 0.821 C5 N3 #12 H8 3 10 28 0 116.835 120.277 -3.442 0.153 0.575 C6 N3 #12 H8 1 10 28 0 118.969 120.066 -1.097 0.015 0.552 N3 C6 #13 H9 10 1 5 0 108.575 107.646 0.929 0.014 0.740 N3 C6 #13 H10 10 1 5 0 108.660 107.646 1.014 0.017 0.740 N3 C6 #13 H11 10 1 5 0 110.376 107.646 2.730 0.119 0.740 H9 C6 #13 H10 5 1 5 0 109.811 108.836 0.975 0.011 0.516 H9 C6 #13 H11 5 1 5 0 109.975 108.836 1.139 0.015 0.516 H10 C6 #13 H11 5 1 5 0 109.421 108.836 0.585 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 5.5479 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 H1 3 1 5 0 109.288 0.903 0.017 0.006 0.157 H1 C1 #1 C2 5 1 3 0 109.288 0.903 0.001 0.000 0.115 C2 C1 #1 H2 3 1 5 0 110.527 2.142 0.017 0.014 0.157 H2 C1 #1 C2 5 1 3 0 110.527 2.142 0.000 0.000 0.115 C2 C1 #1 H3 3 1 5 0 110.075 1.690 0.017 0.011 0.157 H3 C1 #1 C2 5 1 3 0 110.075 1.690 0.000 0.000 0.115 H1 C1 #1 H2 5 1 5 0 107.909 -0.927 0.001 0.000 0.115 H2 C1 #1 H1 5 1 5 0 107.909 -0.927 0.000 0.000 0.115 H1 C1 #1 H3 5 1 5 0 108.600 -0.236 0.001 0.000 0.115 H3 C1 #1 H1 5 1 5 0 108.600 -0.236 0.000 0.000 0.115 H2 C1 #1 H3 5 1 5 0 110.386 1.550 0.000 0.000 0.115 H3 C1 #1 H2 5 1 5 0 110.386 1.550 0.000 0.000 0.115 C1 C2 #2 O1 1 3 7 0 120.261 -4.149 0.017 -0.027 0.154 O1 C2 #2 C1 7 3 1 0 120.261 -4.149 0.013 -0.112 0.856 C1 C2 #2 N1 1 3 10 0 116.115 3.380 0.017 0.032 0.223 N1 C2 #2 C1 10 3 1 0 116.115 3.380 0.015 0.094 0.732 O1 C2 #2 N1 7 3 10 0 123.568 -3.584 0.013 -0.087 0.771 N1 C2 #2 O1 10 3 7 0 123.568 -3.584 0.015 -0.048 0.353 C2 N1 #4 O2 3 10 6 0 117.202 7.069 0.015 0.134 0.497 O2 N1 #4 C2 6 10 3 0 117.202 7.069 0.007 0.064 0.513 C2 N1 #4 C5 3 10 3 0 128.651 8.377 0.015 -0.070 -0.219 C5 N1 #4 C2 3 10 3 0 128.651 8.377 0.029 -0.132 -0.219 O2 N1 #4 C5 6 10 3 0 111.958 1.825 0.007 0.016 0.513 C5 N1 #4 O2 3 10 6 0 111.958 1.825 0.029 0.065 0.497 N1 O2 #5 C3 10 6 3 0 111.580 3.143 0.007 0.017 0.300 C3 O2 #5 N1 3 6 10 0 111.580 3.143 0.011 0.026 0.300 O2 C3 #6 O3 6 3 7 0 124.799 0.374 0.011 0.005 0.494 O3 C3 #6 O2 7 3 6 0 124.799 0.374 0.001 0.000 0.578 O2 C3 #6 N2 6 3 10 0 109.862 -2.325 0.011 -0.019 0.300 N2 C3 #6 O2 10 3 6 0 109.862 -2.325 -0.003 0.005 0.300 O3 C3 #6 N2 7 3 10 0 125.333 -1.819 0.001 -0.003 0.771 N2 C3 #6 O3 10 3 7 0 125.333 -1.819 -0.003 0.005 0.353 C3 N2 #8 C4 3 10 1 0 121.172 1.572 -0.003 -0.004 0.340 C4 N2 #8 C3 1 10 3 0 121.172 1.572 0.002 0.000 -0.021 C3 N2 #8 H4 3 10 28 0 115.508 -4.769 -0.003 0.005 0.137 H4 N2 #8 C3 28 10 3 0 115.508 -4.769 -0.004 0.003 0.066 C4 N2 #8 H4 1 10 28 0 119.301 -0.765 0.002 -0.001 0.155 H4 N2 #8 C4 28 10 1 0 119.301 -0.765 -0.004 0.000 -0.051 N2 C4 #9 H5 10 1 5 0 108.589 0.943 0.002 0.001 0.261 H5 C4 #9 N2 5 1 10 0 108.589 0.943 -0.001 0.000 0.043 N2 C4 #9 H6 10 1 5 0 108.714 1.068 0.002 0.001 0.261 H6 C4 #9 N2 5 1 10 0 108.714 1.068 0.000 0.000 0.043 N2 C4 #9 H7 10 1 5 0 110.316 2.670 0.002 0.004 0.261 H7 C4 #9 N2 5 1 10 0 110.316 2.670 0.000 0.000 0.043 H5 C4 #9 H6 5 1 5 0 109.816 0.980 -0.001 0.000 0.115 H6 C4 #9 H5 5 1 5 0 109.816 0.980 0.000 0.000 0.115 H5 C4 #9 H7 5 1 5 0 110.016 1.180 -0.001 0.000 0.115 H7 C4 #9 H5 5 1 5 0 110.016 1.180 0.000 0.000 0.115 H6 C4 #9 H7 5 1 5 0 109.368 0.532 0.000 0.000 0.115 H7 C4 #9 H6 5 1 5 0 109.368 0.532 0.000 0.000 0.115 N1 C5 #10 O4 10 3 7 0 123.102 -4.050 0.029 -0.103 0.353 O4 C5 #10 N1 7 3 10 0 123.102 -4.050 0.010 -0.079 0.771 N1 C5 #10 N3 10 3 10 0 114.896 -0.027 0.029 -0.002 1.050 N3 C5 #10 N1 10 3 10 0 114.896 -0.027 0.007 -0.001 1.050 O4 C5 #10 N3 7 3 10 0 121.970 -5.182 0.010 -0.101 0.771 N3 C5 #10 O4 10 3 7 0 121.970 -5.182 0.007 -0.033 0.353 C5 N3 #12 C6 3 10 1 0 121.940 2.340 0.007 0.014 0.340 C6 N3 #12 C5 1 10 3 0 121.940 2.340 0.002 0.000 -0.021 C5 N3 #12 H8 3 10 28 0 116.835 -3.442 0.007 -0.008 0.137 H8 N3 #12 C5 28 10 3 0 116.835 -3.442 0.004 -0.002 0.066 C6 N3 #12 H8 1 10 28 0 118.969 -1.097 0.002 -0.001 0.155 H8 N3 #12 C6 28 10 1 0 118.969 -1.097 0.004 0.001 -0.051 N3 C6 #13 H9 10 1 5 0 108.575 0.929 0.002 0.001 0.261 H9 C6 #13 N3 5 1 10 0 108.575 0.929 -0.001 0.000 0.043 N3 C6 #13 H10 10 1 5 0 108.660 1.014 0.002 0.002 0.261 H10 C6 #13 N3 5 1 10 0 108.660 1.014 0.000 0.000 0.043 N3 C6 #13 H11 10 1 5 0 110.376 2.730 0.002 0.004 0.261 H11 C6 #13 N3 5 1 10 0 110.376 2.730 0.000 0.000 0.043 H9 C6 #13 H10 5 1 5 0 109.811 0.975 -0.001 0.000 0.115 H10 C6 #13 H9 5 1 5 0 109.811 0.975 0.000 0.000 0.115 H9 C6 #13 H11 5 1 5 0 109.975 1.139 -0.001 0.000 0.115 H11 C6 #13 H9 5 1 5 0 109.975 1.139 0.000 0.000 0.115 H10 C6 #13 H11 5 1 5 0 109.421 0.585 0.000 0.000 0.115 H11 C6 #13 H10 5 1 5 0 109.421 0.585 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3035 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 O1 N1 #4 1 3 7 10 -2.337 0.015 0.129 C1 C2 N1 O1 #3 1 3 10 7 2.248 0.014 0.129 O1 C2 N1 C1 #1 7 3 10 1 -2.423 0.017 0.129 C2 N1 O2 C5 #10 3 10 6 3 -14.199 -0.088 -0.020 C2 N1 C5 O2 #5 3 10 3 6 16.222 -0.115 -0.020 O2 N1 C5 C2 #2 6 10 3 3 -13.605 -0.081 -0.020 O2 C3 O3 N2 #8 6 3 7 10 -0.817 0.002 0.130 O2 C3 N2 O3 #7 6 3 10 7 0.714 0.001 0.130 O3 C3 N2 O2 #5 7 3 10 6 -0.823 0.002 0.130 C3 N2 C4 H4 #17 3 10 1 28 20.397 -0.182 -0.020 C3 N2 H4 C4 #9 3 10 28 1 -19.294 -0.163 -0.020 C4 N2 H4 C3 #6 1 10 28 3 19.996 -0.175 -0.020 N1 C5 O4 N3 #12 10 3 7 10 -1.831 0.008 0.113 N1 C5 N3 O4 #11 10 3 10 7 1.691 0.007 0.113 O4 C5 N3 N1 #4 7 3 10 10 -1.808 0.008 0.113 C5 N3 C6 H8 #21 3 10 1 28 15.344 -0.103 -0.020 C5 N3 H8 C6 #13 3 10 28 1 -14.576 -0.093 -0.020 C6 N3 H8 C5 #10 1 10 28 3 14.873 -0.097 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0241 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 N1 #4 O2 1 3 10 6 0 3.151 0.446 -1.035 8.791 1.464 C1 C2 #2 N1 #4 C5 1 3 10 3 0 164.845 0.410 0.000 6.000 0.000 C2 N1 #4 O2 #5 C3 3 10 6 3 0 -101.080 0.192 1.200 0.500 -1.000 C2 N1 #4 C5 #10 O4 3 10 3 7 0 -165.822 -0.042 0.776 -0.585 -0.145 C2 N1 #4 C5 #10 N3 3 10 3 10 0 12.160 0.266 0.000 6.000 0.000 O1 C2 #2 C1 #1 H1 7 3 1 5 0 9.507 0.905 0.659 -1.407 0.308 O1 C2 #2 C1 #1 H2 7 3 1 5 0 128.121 -0.450 0.659 -1.407 0.308 O1 C2 #2 C1 #1 H3 7 3 1 5 0 -109.681 -0.743 0.659 -1.407 0.308 O1 C2 #2 N1 #4 O2 7 3 10 6 0 -179.548 0.000 1.107 8.631 -0.452 O1 C2 #2 N1 #4 C5 7 3 10 3 0 -17.854 0.587 0.776 -0.585 -0.145 N1 C2 #2 C1 #1 H1 10 3 1 5 0 -173.096 0.011 -0.412 0.693 0.087 N1 C2 #2 C1 #1 H2 10 3 1 5 0 -54.482 0.135 -0.412 0.693 0.087 N1 C2 #2 C1 #1 H3 10 3 1 5 0 67.716 0.313 -0.412 0.693 0.087 N1 O2 #5 C3 #6 O3 10 6 3 7 0 9.923 0.514 0.700 6.500 -0.400 N1 O2 #5 C3 #6 N2 10 6 3 10 0 -170.946 0.136 0.000 5.500 0.000 N1 C5 #10 N3 #12 C6 10 3 10 1 0 174.328 0.059 0.000 6.000 0.000 N1 C5 #10 N3 #12 H8 10 3 10 28 0 11.579 1.317 0.000 3.495 1.291 O2 N1 #4 C5 #10 O4 6 10 3 7 0 -3.352 0.687 1.107 8.631 -0.452 O2 N1 #4 C5 #10 N3 6 10 3 10 0 174.630 0.053 0.000 6.000 0.000 O2 C3 #6 N2 #8 C4 6 3 10 1 0 171.481 0.132 0.000 6.000 0.000 O2 C3 #6 N2 #8 H4 6 3 10 28 0 14.197 0.361 0.000 6.000 0.000 C3 O2 #5 N1 #4 C5 3 6 10 3 0 94.256 0.442 1.200 0.500 -1.000 C3 N2 #8 C4 #9 H5 3 10 1 5 0 164.177 0.065 -2.099 1.363 0.021 C3 N2 #8 C4 #9 H6 3 10 1 5 0 -76.380 -0.006 -2.099 1.363 0.021 C3 N2 #8 C4 #9 H7 3 10 1 5 0 43.540 -1.160 -2.099 1.363 0.021 O3 C3 #6 N2 #8 C4 7 3 10 1 0 -9.394 -0.287 -0.319 6.294 -0.147 O3 C3 #6 N2 #8 H4 7 3 10 28 0 -166.678 0.230 1.435 4.975 -0.454 C5 N3 #12 C6 #13 H9 3 10 1 5 0 163.363 0.072 -2.099 1.363 0.021 C5 N3 #12 C6 #13 H10 3 10 1 5 0 -77.239 0.019 -2.099 1.363 0.021 C5 N3 #12 C6 #13 H11 3 10 1 5 0 42.749 -1.188 -2.099 1.363 0.021 O4 C5 #10 N3 #12 C6 7 3 10 1 0 -7.666 -0.347 -0.319 6.294 -0.147 O4 C5 #10 N3 #12 H8 7 3 10 28 0 -170.415 0.120 1.435 4.975 -0.454 H4 N2 #8 C4 #9 H5 28 10 1 5 0 -39.380 -0.474 -0.616 0.000 0.274 H4 N2 #8 C4 #9 H6 28 10 1 5 0 80.063 -0.292 -0.616 0.000 0.274 H4 N2 #8 C4 #9 H7 28 10 1 5 0 -160.017 0.050 -0.616 0.000 0.274 H8 N3 #12 C6 #13 H9 28 10 1 5 0 -34.243 -0.456 -0.616 0.000 0.274 H8 N3 #12 C6 #13 H10 28 10 1 5 0 85.155 -0.231 -0.616 0.000 0.274 H8 N3 #12 C6 #13 H11 28 10 1 5 0 -154.857 0.073 -0.616 0.000 0.274 TOTAL TORSION STRAIN ENERGY = 1.9197 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -87.433 14.980 35.135 -20.155 -104.332 1.920 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #5 C1 #1 2.699 1.876 3.056 -1.180 -1.025 3.771 0.068 O2 #5 O1 #3 3.551 -0.076 0.070 -0.145 7.313 3.526 0.076 C3 #6 C1 #1 3.363 0.109 0.502 -0.393 4.629 3.961 0.068 C3 #6 C2 #2 3.201 0.374 0.936 -0.562 34.005 3.984 0.068 C3 #6 O1 #3 4.296 -0.044 0.012 -0.056 -33.972 3.776 0.066 O3 #7 C1 #1 3.627 -0.064 0.101 -0.165 -3.140 3.747 0.067 O3 #7 C2 #2 3.315 0.022 0.329 -0.307 -32.008 3.776 0.066 O3 #7 N1 #4 2.612 2.373 3.740 -1.366 4.507 3.717 0.070 N2 #8 C1 #1 4.301 -0.055 0.021 -0.075 -3.399 3.914 0.070 N2 #8 C2 #2 4.403 -0.051 0.016 -0.067 -30.979 3.938 0.070 N2 #8 N1 #4 3.501 -0.019 0.268 -0.287 4.326 3.890 0.072 C4 #9 O2 #5 3.594 -0.061 0.125 -0.186 -3.804 3.771 0.068 C4 #9 O3 #7 2.833 0.929 1.743 -0.814 -14.776 3.747 0.067 C5 #10 C1 #1 3.797 -0.063 0.116 -0.179 2.725 3.961 0.068 C5 #10 O1 #3 2.959 0.548 1.187 -0.639 -32.557 3.776 0.066 C5 #10 C3 #6 3.082 0.685 1.400 -0.715 42.791 3.984 0.068 C5 #10 O3 #7 3.313 0.024 0.332 -0.308 -38.840 3.776 0.066 C5 #10 N2 #8 4.165 -0.063 0.034 -0.097 -39.690 3.938 0.070 O4 #11 C2 #2 3.607 -0.060 0.117 -0.177 -22.087 3.776 0.066 O4 #11 O2 #5 2.616 1.362 2.412 -1.050 9.876 3.526 0.076 O4 #11 C3 #6 3.199 0.113 0.499 -0.386 -45.438 3.776 0.066 O4 #11 O3 #7 3.608 -0.073 0.050 -0.123 29.491 3.493 0.076 O4 #11 N2 #8 3.971 -0.061 0.030 -0.091 34.369 3.717 0.070 N3 #12 C1 #1 4.344 -0.052 0.018 -0.070 -3.366 3.914 0.070 N3 #12 C2 #2 2.857 1.644 2.755 -1.110 -35.592 3.938 0.070 N3 #12 O1 #3 2.698 1.638 2.748 -1.110 50.289 3.717 0.070 N3 #12 O2 #5 3.583 -0.066 0.123 -0.189 9.285 3.742 0.071 N3 #12 C3 #6 4.310 -0.055 0.022 -0.077 -43.368 3.938 0.070 N3 #12 O3 #7 4.302 -0.043 0.010 -0.054 31.756 3.717 0.070 C6 #13 C2 #2 4.294 -0.056 0.024 -0.080 13.054 3.961 0.068 C6 #13 O1 #3 4.019 -0.057 0.027 -0.084 -13.961 3.747 0.067 C6 #13 N1 #4 3.688 -0.058 0.148 -0.206 -1.689 3.914 0.070 C6 #13 O4 #11 2.799 1.091 1.970 -0.879 -14.953 3.747 0.067 H1 #14 O1 #3 2.499 0.456 0.877 -0.421 0.000 3.280 0.036 H1 #14 N1 #4 3.363 -0.025 0.062 -0.087 0.000 3.563 0.030 H2 #15 O1 #3 3.140 -0.033 0.063 -0.096 0.000 3.280 0.036 H2 #15 N1 #4 2.715 0.373 0.719 -0.346 0.000 3.563 0.030 H2 #15 O2 #5 2.552 0.402 0.794 -0.393 0.000 3.325 0.035 H2 #15 C3 #6 3.430 -0.023 0.057 -0.080 0.000 3.633 0.027 H3 #16 O1 #3 3.035 -0.024 0.096 -0.120 0.000 3.280 0.036 H3 #16 N1 #4 2.801 0.235 0.518 -0.283 0.000 3.563 0.030 H3 #16 O2 #5 2.777 0.088 0.315 -0.227 0.000 3.325 0.035 H3 #16 C3 #6 2.973 0.108 0.310 -0.202 0.000 3.633 0.027 H3 #16 O3 #7 3.054 -0.026 0.089 -0.115 0.000 3.280 0.036 H3 #16 N2 #8 3.855 -0.025 0.011 -0.035 0.000 3.563 0.030 H4 #17 O2 #5 2.312 -0.015 0.043 -0.058 -7.238 2.469 0.019 H5 #18 C3 #6 3.314 -0.013 0.087 -0.100 0.000 3.633 0.027 H5 #18 H4 #17 2.375 0.032 0.153 -0.121 0.000 2.792 0.021 H6 #19 C3 #6 2.846 0.231 0.498 -0.268 0.000 3.633 0.027 H6 #19 O3 #7 3.100 -0.031 0.074 -0.105 0.000 3.280 0.036 H6 #19 H4 #17 2.598 -0.015 0.052 -0.068 0.000 2.792 0.021 H7 #20 C3 #6 2.656 0.590 1.007 -0.416 0.000 3.633 0.027 H7 #20 O3 #7 2.620 0.221 0.531 -0.311 0.000 3.280 0.036 H8 #21 C2 #2 2.469 0.524 0.952 -0.428 27.753 3.299 0.033 H8 #21 O1 #3 1.930 0.139 0.314 -0.175 -35.363 2.443 0.019 H8 #21 N1 #4 2.460 -0.015 0.035 -0.050 -3.102 2.602 0.017 H9 #22 C5 #10 3.328 -0.015 0.082 -0.097 0.000 3.633 0.027 H9 #22 H8 #21 2.353 0.042 0.170 -0.128 0.000 2.792 0.021 H10 #23 C5 #10 2.869 0.202 0.456 -0.254 0.000 3.633 0.027 H10 #23 O4 #11 3.068 -0.028 0.084 -0.112 0.000 3.280 0.036 H10 #23 H8 #21 2.630 -0.018 0.045 -0.062 0.000 2.792 0.021 H11 #24 C5 #10 2.673 0.547 0.947 -0.400 0.000 3.633 0.027 H11 #24 O4 #11 2.581 0.282 0.624 -0.342 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-((R)-1-AZIDOPROPYL)-2,3,3A,4,5,6,7A-OCTAHYDRO-1,3-DIMETHY 981051417 New Structure Name/Conformational Index: JECYIZ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO O1 #2 OP N1 #3 NR N2 #4 NR N3 #5 N=N N4 #6 =N= N5 #7 NAZT C1 #8 CR C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CR C6 #13 CR C7 #14 CR C8 #15 CR C9 #16 CR C10 #17 CR C11 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC H19 #37 HC H20 #38 HC H21 #39 HC H22 #40 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 32 N1 #3 8 N2 #4 8 N3 #5 9 N4 #6 53 N5 #7 47 C1 #8 1 C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 1 C6 #13 1 C7 #14 1 C8 #15 1 C9 #16 1 C10 #17 1 C11 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5 H19 #37 5 H20 #38 5 H21 #39 5 H22 #40 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 N5 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.236 O1 #2 -0.700 N1 #3 -0.808 N2 #4 -0.808 N3 #5 -0.564 N4 #6 0.688 N5 #7 -0.370 C1 #8 0.270 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.270 C7 #14 0.270 C8 #15 0.270 C9 #16 0.246 C10 #17 0.000 C11 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 H19 #37 0.000 H20 #38 0.000 H21 #39 0.000 H22 #40 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -10.09200 Bond Stretching 2.51043 Angle Bending 16.97539 Out-of-Plane Bending 0.00000 Stretch-Bend 0.05476 Bond Torsion Rotatable Bonds -4.52710 Ring Bonds -10.65135 Total Torsion -15.17845 Nonbonded vdW Repulsion 59.40024 vdW Attraction -42.82082 Net vdW 16.57943 Electrostatic -31.03356 RMS gradient = 3.17E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 32 0 1.500 1.510 -0.010 0.063 8.296 P1 #1 N1 #3 25 8 0 1.677 1.660 0.017 0.097 4.629 P1 #1 N2 #4 25 8 0 1.665 1.660 0.005 0.008 4.629 P1 #1 C9 #16 25 1 0 1.833 1.810 0.023 0.112 2.980 N1 #3 C1 #8 8 1 0 1.477 1.451 0.026 0.235 5.084 N1 #3 C8 #15 8 1 0 1.458 1.451 0.007 0.015 5.084 N2 #4 C6 #13 8 1 0 1.469 1.451 0.018 0.112 5.084 N2 #4 C7 #14 8 1 0 1.447 1.451 -0.004 0.005 5.084 N3 #5 N4 #6 9 53 0 1.247 1.242 0.005 0.015 7.291 N3 #5 C9 #16 9 1 0 1.484 1.458 0.026 0.215 4.763 N4 #6 N5 #7 53 47 0 1.139 1.140 -0.001 0.002 12.192 C1 #8 C2 #9 1 1 0 1.528 1.508 0.020 0.112 4.258 C1 #8 C6 #13 1 1 0 1.552 1.508 0.044 0.547 4.258 C1 #8 H1 #19 1 5 0 1.101 1.093 0.008 0.022 4.766 C2 #9 C3 #10 1 1 0 1.533 1.508 0.025 0.179 4.258 C2 #9 H2 #20 1 5 0 1.097 1.093 0.004 0.006 4.766 C2 #9 H3 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #10 C4 #11 1 1 0 1.531 1.508 0.023 0.158 4.258 C3 #10 H4 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #10 H5 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #11 C5 #12 1 1 0 1.533 1.508 0.025 0.184 4.258 C4 #11 H6 #24 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #11 H7 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #12 C6 #13 1 1 0 1.528 1.508 0.020 0.119 4.258 C5 #12 H8 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #12 H9 #27 1 5 0 1.097 1.093 0.004 0.006 4.766 C6 #13 H10 #28 1 5 0 1.100 1.093 0.007 0.018 4.766 C7 #14 H11 #29 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #14 H12 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #14 H13 #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #15 H14 #32 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #15 H15 #33 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #15 H16 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #16 C10 #17 1 1 0 1.533 1.508 0.025 0.184 4.258 C9 #16 H17 #35 1 5 0 1.097 1.093 0.004 0.004 4.766 C10 #17 C11 #18 1 1 0 1.522 1.508 0.014 0.056 4.258 C10 #17 H18 #36 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #17 H19 #37 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #18 H20 #38 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #18 H21 #39 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #18 H22 #40 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.5104 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 N1 32 25 8 0 115.371 114.325 1.046 0.029 1.217 O1 P1 #1 N2 32 25 8 0 115.274 114.325 0.949 0.024 1.217 O1 P1 #1 C9 32 25 1 0 112.498 107.891 4.607 0.534 1.186 N1 P1 #1 N2 8 25 8 0 97.213 105.341 -8.128 1.873 1.224 N1 P1 #1 C9 8 25 1 0 105.498 101.775 3.723 0.340 1.150 N2 P1 #1 C9 8 25 1 0 109.642 101.775 7.867 1.475 1.150 P1 N1 #3 C1 25 8 1 0 107.377 117.482 -10.105 2.073 0.865 P1 N1 #3 C8 25 8 1 0 116.644 117.482 -0.838 0.013 0.865 C1 N1 #3 C8 1 8 1 0 111.665 107.018 4.647 0.499 1.090 P1 N2 #4 C6 25 8 1 0 108.034 117.482 -9.448 1.804 0.865 P1 N2 #4 C7 25 8 1 0 121.298 117.482 3.816 0.269 0.865 C6 N2 #4 C7 1 8 1 0 114.153 107.018 7.135 1.156 1.090 N4 N3 #5 C9 53 9 1 0 117.410 113.995 3.415 0.304 1.216 N3 N4 #6 N5 9 53 47 0 177.710 180.000 -2.290 0.075 0.649 N1 C1 #8 C2 8 1 1 0 116.217 108.290 7.927 1.011 0.777 N1 C1 #8 C6 8 1 1 0 104.116 108.290 -4.174 0.305 0.777 N1 C1 #8 H1 8 1 5 0 108.922 110.297 -1.375 0.027 0.653 C2 C1 #8 C6 1 1 1 0 109.637 109.608 0.029 0.000 0.851 C2 C1 #8 H1 1 1 5 0 109.065 110.549 -1.484 0.031 0.636 C6 C1 #8 H1 1 1 5 0 108.594 110.549 -1.955 0.054 0.636 C1 C2 #9 C3 1 1 1 0 109.863 109.608 0.255 0.001 0.851 C1 C2 #9 H2 1 1 5 0 110.395 110.549 -0.154 0.000 0.636 C1 C2 #9 H3 1 1 5 0 110.890 110.549 0.341 0.002 0.636 C3 C2 #9 H2 1 1 5 0 109.555 110.549 -0.994 0.014 0.636 C3 C2 #9 H3 1 1 5 0 109.003 110.549 -1.546 0.034 0.636 H2 C2 #9 H3 5 1 5 0 107.079 108.836 -1.757 0.035 0.516 C2 C3 #10 C4 1 1 1 0 112.767 109.608 3.159 0.182 0.851 C2 C3 #10 H4 1 1 5 0 109.569 110.549 -0.980 0.013 0.636 C2 C3 #10 H5 1 1 5 0 109.043 110.549 -1.506 0.032 0.636 C4 C3 #10 H4 1 1 5 0 109.556 110.549 -0.993 0.014 0.636 C4 C3 #10 H5 1 1 5 0 108.943 110.549 -1.606 0.036 0.636 H4 C3 #10 H5 5 1 5 0 106.780 108.836 -2.056 0.049 0.516 C3 C4 #11 C5 1 1 1 0 112.818 109.608 3.210 0.188 0.851 C3 C4 #11 H6 1 1 5 0 108.931 110.549 -1.618 0.037 0.636 C3 C4 #11 H7 1 1 5 0 109.553 110.549 -0.996 0.014 0.636 C5 C4 #11 H6 1 1 5 0 109.027 110.549 -1.522 0.033 0.636 C5 C4 #11 H7 1 1 5 0 109.555 110.549 -0.994 0.014 0.636 H6 C4 #11 H7 5 1 5 0 106.772 108.836 -2.064 0.049 0.516 C4 C5 #12 C6 1 1 1 0 109.901 109.608 0.293 0.002 0.851 C4 C5 #12 H8 1 1 5 0 108.842 110.549 -1.707 0.041 0.636 C4 C5 #12 H9 1 1 5 0 109.588 110.549 -0.961 0.013 0.636 C6 C5 #12 H8 1 1 5 0 110.861 110.549 0.312 0.001 0.636 C6 C5 #12 H9 1 1 5 0 110.440 110.549 -0.109 0.000 0.636 H8 C5 #12 H9 5 1 5 0 107.152 108.836 -1.684 0.032 0.516 N2 C6 #13 C1 8 1 1 0 102.770 108.290 -5.520 0.539 0.777 N2 C6 #13 C5 8 1 1 0 117.566 108.290 9.276 1.371 0.777 N2 C6 #13 H10 8 1 5 0 108.575 110.297 -1.722 0.043 0.653 C1 C6 #13 C5 1 1 1 0 109.505 109.608 -0.103 0.000 0.851 C1 C6 #13 H10 1 1 5 0 109.270 110.549 -1.279 0.023 0.636 C5 C6 #13 H10 1 1 5 0 108.837 110.549 -1.712 0.041 0.636 N2 C7 #14 H11 8 1 5 0 111.469 110.297 1.172 0.020 0.653 N2 C7 #14 H12 8 1 5 0 110.112 110.297 -0.185 0.000 0.653 N2 C7 #14 H13 8 1 5 0 111.937 110.297 1.640 0.038 0.653 H11 C7 #14 H12 5 1 5 0 106.191 108.836 -2.645 0.081 0.516 H11 C7 #14 H13 5 1 5 0 108.477 108.836 -0.359 0.001 0.516 H12 C7 #14 H13 5 1 5 0 108.443 108.836 -0.393 0.002 0.516 N1 C8 #15 H14 8 1 5 0 111.866 110.297 1.569 0.035 0.653 N1 C8 #15 H15 8 1 5 0 111.393 110.297 1.096 0.017 0.653 N1 C8 #15 H16 8 1 5 0 109.995 110.297 -0.302 0.001 0.653 H14 C8 #15 H15 5 1 5 0 108.818 108.836 -0.018 0.000 0.516 H14 C8 #15 H16 5 1 5 0 107.829 108.836 -1.007 0.012 0.516 H15 C8 #15 H16 5 1 5 0 106.746 108.836 -2.090 0.050 0.516 P1 C9 #16 N3 25 1 9 0 109.364 102.432 6.932 1.063 1.060 P1 C9 #16 C10 25 1 1 0 113.461 112.356 1.105 0.021 0.803 P1 C9 #16 H17 25 1 5 0 106.756 109.486 -2.730 0.081 0.487 N3 C9 #16 C10 9 1 1 0 111.089 108.194 2.895 0.204 1.136 N3 C9 #16 H17 9 1 5 0 107.279 109.894 -2.615 0.112 0.733 C10 C9 #16 H17 1 1 5 0 108.616 110.549 -1.933 0.053 0.636 C9 C10 #17 C11 1 1 1 0 112.927 109.608 3.319 0.201 0.851 C9 C10 #17 H18 1 1 5 0 110.487 110.549 -0.062 0.000 0.636 C9 C10 #17 H19 1 1 5 0 109.101 110.549 -1.448 0.030 0.636 C11 C10 #17 H18 1 1 5 0 109.525 110.549 -1.024 0.015 0.636 C11 C10 #17 H19 1 1 5 0 108.332 110.549 -2.217 0.070 0.636 H18 C10 #17 H19 5 1 5 0 106.222 108.836 -2.614 0.079 0.516 C10 C11 #18 H20 1 1 5 0 110.965 110.549 0.416 0.002 0.636 C10 C11 #18 H21 1 1 5 0 110.082 110.549 -0.467 0.003 0.636 C10 C11 #18 H22 1 1 5 0 111.517 110.549 0.968 0.013 0.636 H20 C11 #18 H21 5 1 5 0 108.000 108.836 -0.836 0.008 0.516 H20 C11 #18 H22 5 1 5 0 108.385 108.836 -0.451 0.002 0.516 H21 C11 #18 H22 5 1 5 0 107.765 108.836 -1.071 0.013 0.516 TOTAL ANGLE STRAIN ENERGY = 16.9754 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 N1 32 25 8 0 115.371 1.046 -0.010 -0.008 0.300 N1 P1 #1 O1 8 25 32 0 115.371 1.046 0.017 0.014 0.300 O1 P1 #1 N2 32 25 8 0 115.274 0.949 -0.010 -0.007 0.300 N2 P1 #1 O1 8 25 32 0 115.274 0.949 0.005 0.004 0.300 O1 P1 #1 C9 32 25 1 0 112.498 4.607 -0.010 -0.035 0.300 C9 P1 #1 O1 1 25 32 0 112.498 4.607 0.023 0.081 0.300 N1 P1 #1 N2 8 25 8 0 97.213 -8.128 0.017 -0.106 0.300 N2 P1 #1 N1 8 25 8 0 97.213 -8.128 0.005 -0.030 0.300 N1 P1 #1 C9 8 25 1 0 105.498 3.723 0.017 0.049 0.300 C9 P1 #1 N1 1 25 8 0 105.498 3.723 0.023 0.066 0.300 N2 P1 #1 C9 8 25 1 0 109.642 7.867 0.005 0.029 0.300 C9 P1 #1 N2 1 25 8 0 109.642 7.867 0.023 0.138 0.300 P1 N1 #3 C1 25 8 1 0 107.377 -10.105 0.017 -0.220 0.500 C1 N1 #3 P1 1 8 25 0 107.377 -10.105 0.026 -0.198 0.300 P1 N1 #3 C8 25 8 1 0 116.644 -0.838 0.017 -0.018 0.500 C8 N1 #3 P1 1 8 25 0 116.644 -0.838 0.007 -0.004 0.300 C1 N1 #3 C8 1 8 1 0 111.665 4.647 0.026 0.095 0.312 C8 N1 #3 C1 1 8 1 0 111.665 4.647 0.007 0.024 0.312 P1 N2 #4 C6 25 8 1 0 108.034 -9.448 0.005 -0.058 0.500 C6 N2 #4 P1 1 8 25 0 108.034 -9.448 0.018 -0.127 0.300 P1 N2 #4 C7 25 8 1 0 121.298 3.816 0.005 0.024 0.500 C7 N2 #4 P1 1 8 25 0 121.298 3.816 -0.004 -0.011 0.300 C6 N2 #4 C7 1 8 1 0 114.153 7.135 0.018 0.099 0.312 C7 N2 #4 C6 1 8 1 0 114.153 7.135 -0.004 -0.020 0.312 N4 N3 #5 C9 53 9 1 0 117.410 3.415 0.005 0.014 0.300 C9 N3 #5 N4 1 9 53 0 117.410 3.415 0.026 0.066 0.300 N1 C1 #8 C2 8 1 1 0 116.217 7.927 0.026 0.146 0.282 C2 C1 #8 N1 1 1 8 0 116.217 7.927 0.020 0.053 0.136 N1 C1 #8 C6 8 1 1 0 104.116 -4.174 0.026 -0.077 0.282 C6 C1 #8 N1 1 1 8 0 104.116 -4.174 0.044 -0.063 0.136 N1 C1 #8 H1 8 1 5 0 108.922 -1.375 0.026 -0.032 0.358 H1 C1 #8 N1 5 1 8 0 108.922 -1.375 0.008 -0.001 0.027 C2 C1 #8 C6 1 1 1 0 109.637 0.029 0.020 0.000 0.206 C6 C1 #8 C2 1 1 1 0 109.637 0.029 0.044 0.001 0.206 C2 C1 #8 H1 1 1 5 0 109.065 -1.484 0.020 -0.017 0.227 H1 C1 #8 C2 5 1 1 0 109.065 -1.484 0.008 -0.002 0.070 C6 C1 #8 H1 1 1 5 0 108.594 -1.955 0.044 -0.049 0.227 H1 C1 #8 C6 5 1 1 0 108.594 -1.955 0.008 -0.003 0.070 C1 C2 #9 C3 1 1 1 0 109.863 0.255 0.020 0.003 0.206 C3 C2 #9 C1 1 1 1 0 109.863 0.255 0.025 0.003 0.206 C1 C2 #9 H2 1 1 5 0 110.395 -0.154 0.020 -0.002 0.227 H2 C2 #9 C1 5 1 1 0 110.395 -0.154 0.004 0.000 0.070 C1 C2 #9 H3 1 1 5 0 110.890 0.341 0.020 0.004 0.227 H3 C2 #9 C1 5 1 1 0 110.890 0.341 0.002 0.000 0.070 C3 C2 #9 H2 1 1 5 0 109.555 -0.994 0.025 -0.014 0.227 H2 C2 #9 C3 5 1 1 0 109.555 -0.994 0.004 -0.001 0.070 C3 C2 #9 H3 1 1 5 0 109.003 -1.546 0.025 -0.022 0.227 H3 C2 #9 C3 5 1 1 0 109.003 -1.546 0.002 -0.001 0.070 H2 C2 #9 H3 5 1 5 0 107.079 -1.757 0.004 -0.002 0.115 H3 C2 #9 H2 5 1 5 0 107.079 -1.757 0.002 -0.001 0.115 C2 C3 #10 C4 1 1 1 0 112.767 3.159 0.025 0.040 0.206 C4 C3 #10 C2 1 1 1 0 112.767 3.159 0.023 0.038 0.206 C2 C3 #10 H4 1 1 5 0 109.569 -0.980 0.025 -0.014 0.227 H4 C3 #10 C2 5 1 1 0 109.569 -0.980 0.003 -0.001 0.070 C2 C3 #10 H5 1 1 5 0 109.043 -1.506 0.025 -0.021 0.227 H5 C3 #10 C2 5 1 1 0 109.043 -1.506 0.004 -0.001 0.070 C4 C3 #10 H4 1 1 5 0 109.556 -0.993 0.023 -0.013 0.227 H4 C3 #10 C4 5 1 1 0 109.556 -0.993 0.003 -0.001 0.070 C4 C3 #10 H5 1 1 5 0 108.943 -1.606 0.023 -0.021 0.227 H5 C3 #10 C4 5 1 1 0 108.943 -1.606 0.004 -0.001 0.070 H4 C3 #10 H5 5 1 5 0 106.780 -2.056 0.003 -0.002 0.115 H5 C3 #10 H4 5 1 5 0 106.780 -2.056 0.004 -0.003 0.115 C3 C4 #11 C5 1 1 1 0 112.818 3.210 0.023 0.039 0.206 C5 C4 #11 C3 1 1 1 0 112.818 3.210 0.025 0.042 0.206 C3 C4 #11 H6 1 1 5 0 108.931 -1.618 0.023 -0.021 0.227 H6 C4 #11 C3 5 1 1 0 108.931 -1.618 0.004 -0.001 0.070 C3 C4 #11 H7 1 1 5 0 109.553 -0.996 0.023 -0.013 0.227 H7 C4 #11 C3 5 1 1 0 109.553 -0.996 0.003 -0.001 0.070 C5 C4 #11 H6 1 1 5 0 109.027 -1.522 0.025 -0.022 0.227 H6 C4 #11 C5 5 1 1 0 109.027 -1.522 0.004 -0.001 0.070 C5 C4 #11 H7 1 1 5 0 109.555 -0.994 0.025 -0.014 0.227 H7 C4 #11 C5 5 1 1 0 109.555 -0.994 0.003 -0.001 0.070 H6 C4 #11 H7 5 1 5 0 106.772 -2.064 0.004 -0.003 0.115 H7 C4 #11 H6 5 1 5 0 106.772 -2.064 0.003 -0.002 0.115 C4 C5 #12 C6 1 1 1 0 109.901 0.293 0.025 0.004 0.206 C6 C5 #12 C4 1 1 1 0 109.901 0.293 0.020 0.003 0.206 C4 C5 #12 H8 1 1 5 0 108.842 -1.707 0.025 -0.024 0.227 H8 C5 #12 C4 5 1 1 0 108.842 -1.707 0.002 -0.001 0.070 C4 C5 #12 H9 1 1 5 0 109.588 -0.961 0.025 -0.014 0.227 H9 C5 #12 C4 5 1 1 0 109.588 -0.961 0.004 -0.001 0.070 C6 C5 #12 H8 1 1 5 0 110.861 0.312 0.020 0.004 0.227 H8 C5 #12 C6 5 1 1 0 110.861 0.312 0.002 0.000 0.070 C6 C5 #12 H9 1 1 5 0 110.440 -0.109 0.020 -0.001 0.227 H9 C5 #12 C6 5 1 1 0 110.440 -0.109 0.004 0.000 0.070 H8 C5 #12 H9 5 1 5 0 107.152 -1.684 0.002 -0.001 0.115 H9 C5 #12 H8 5 1 5 0 107.152 -1.684 0.004 -0.002 0.115 N2 C6 #13 C1 8 1 1 0 102.770 -5.520 0.018 -0.070 0.282 C1 C6 #13 N2 1 1 8 0 102.770 -5.520 0.044 -0.083 0.136 N2 C6 #13 C5 8 1 1 0 117.566 9.276 0.018 0.117 0.282 C5 C6 #13 N2 1 1 8 0 117.566 9.276 0.020 0.064 0.136 N2 C6 #13 H10 8 1 5 0 108.575 -1.722 0.018 -0.028 0.358 H10 C6 #13 N2 5 1 8 0 108.575 -1.722 0.007 -0.001 0.027 C1 C6 #13 C5 1 1 1 0 109.505 -0.103 0.044 -0.002 0.206 C5 C6 #13 C1 1 1 1 0 109.505 -0.103 0.020 -0.001 0.206 C1 C6 #13 H10 1 1 5 0 109.270 -1.279 0.044 -0.032 0.227 H10 C6 #13 C1 5 1 1 0 109.270 -1.279 0.007 -0.002 0.070 C5 C6 #13 H10 1 1 5 0 108.837 -1.712 0.020 -0.020 0.227 H10 C6 #13 C5 5 1 1 0 108.837 -1.712 0.007 -0.002 0.070 N2 C7 #14 H11 8 1 5 0 111.469 1.172 -0.004 -0.004 0.358 H11 C7 #14 N2 5 1 8 0 111.469 1.172 0.001 0.000 0.027 N2 C7 #14 H12 8 1 5 0 110.112 -0.185 -0.004 0.001 0.358 H12 C7 #14 N2 5 1 8 0 110.112 -0.185 0.001 0.000 0.027 N2 C7 #14 H13 8 1 5 0 111.937 1.640 -0.004 -0.005 0.358 H13 C7 #14 N2 5 1 8 0 111.937 1.640 0.001 0.000 0.027 H11 C7 #14 H12 5 1 5 0 106.191 -2.645 0.001 -0.001 0.115 H12 C7 #14 H11 5 1 5 0 106.191 -2.645 0.001 -0.001 0.115 H11 C7 #14 H13 5 1 5 0 108.477 -0.359 0.001 0.000 0.115 H13 C7 #14 H11 5 1 5 0 108.477 -0.359 0.001 0.000 0.115 H12 C7 #14 H13 5 1 5 0 108.443 -0.393 0.001 0.000 0.115 H13 C7 #14 H12 5 1 5 0 108.443 -0.393 0.001 0.000 0.115 N1 C8 #15 H14 8 1 5 0 111.866 1.569 0.007 0.009 0.358 H14 C8 #15 N1 5 1 8 0 111.866 1.569 0.002 0.000 0.027 N1 C8 #15 H15 8 1 5 0 111.393 1.096 0.007 0.006 0.358 H15 C8 #15 N1 5 1 8 0 111.393 1.096 0.001 0.000 0.027 N1 C8 #15 H16 8 1 5 0 109.995 -0.302 0.007 -0.002 0.358 H16 C8 #15 N1 5 1 8 0 109.995 -0.302 0.002 0.000 0.027 H14 C8 #15 H15 5 1 5 0 108.818 -0.018 0.002 0.000 0.115 H15 C8 #15 H14 5 1 5 0 108.818 -0.018 0.001 0.000 0.115 H14 C8 #15 H16 5 1 5 0 107.829 -1.007 0.002 -0.001 0.115 H16 C8 #15 H14 5 1 5 0 107.829 -1.007 0.002 -0.001 0.115 H15 C8 #15 H16 5 1 5 0 106.746 -2.090 0.001 -0.001 0.115 H16 C8 #15 H15 5 1 5 0 106.746 -2.090 0.002 -0.001 0.115 P1 C9 #16 N3 25 1 9 0 109.364 6.932 0.023 0.203 0.500 N3 C9 #16 P1 9 1 25 0 109.364 6.932 0.026 0.134 0.300 P1 C9 #16 C10 25 1 1 0 113.461 1.105 0.023 0.032 0.500 C10 C9 #16 P1 1 1 25 0 113.461 1.105 0.025 0.021 0.300 P1 C9 #16 H17 25 1 5 0 106.756 -2.730 0.023 -0.056 0.350 H17 C9 #16 P1 5 1 25 0 106.756 -2.730 0.004 -0.001 0.050 N3 C9 #16 C10 9 1 1 0 111.089 2.895 0.026 0.056 0.300 C10 C9 #16 N3 1 1 9 0 111.089 2.895 0.025 0.055 0.300 N3 C9 #16 H17 9 1 5 0 107.279 -2.615 0.026 -0.071 0.418 H17 C9 #16 N3 5 1 9 0 107.279 -2.615 0.004 -0.001 0.040 C10 C9 #16 H17 1 1 5 0 108.616 -1.933 0.025 -0.028 0.227 H17 C9 #16 C10 5 1 1 0 108.616 -1.933 0.004 -0.001 0.070 C9 C10 #17 C11 1 1 1 0 112.927 3.319 0.025 0.043 0.206 C11 C10 #17 C9 1 1 1 0 112.927 3.319 0.014 0.023 0.206 C9 C10 #17 H18 1 1 5 0 110.487 -0.062 0.025 -0.001 0.227 H18 C10 #17 C9 5 1 1 0 110.487 -0.062 0.003 0.000 0.070 C9 C10 #17 H19 1 1 5 0 109.101 -1.448 0.025 -0.021 0.227 H19 C10 #17 C9 5 1 1 0 109.101 -1.448 0.003 -0.001 0.070 C11 C10 #17 H18 1 1 5 0 109.525 -1.024 0.014 -0.008 0.227 H18 C10 #17 C11 5 1 1 0 109.525 -1.024 0.003 -0.001 0.070 C11 C10 #17 H19 1 1 5 0 108.332 -2.217 0.014 -0.017 0.227 H19 C10 #17 C11 5 1 1 0 108.332 -2.217 0.003 -0.001 0.070 H18 C10 #17 H19 5 1 5 0 106.222 -2.614 0.003 -0.002 0.115 H19 C10 #17 H18 5 1 5 0 106.222 -2.614 0.003 -0.002 0.115 C10 C11 #18 H20 1 1 5 0 110.965 0.416 0.014 0.003 0.227 H20 C11 #18 C10 5 1 1 0 110.965 0.416 0.002 0.000 0.070 C10 C11 #18 H21 1 1 5 0 110.082 -0.467 0.014 -0.004 0.227 H21 C11 #18 C10 5 1 1 0 110.082 -0.467 0.002 0.000 0.070 C10 C11 #18 H22 1 1 5 0 111.517 0.968 0.014 0.008 0.227 H22 C11 #18 C10 5 1 1 0 111.517 0.968 0.001 0.000 0.070 H20 C11 #18 H21 5 1 5 0 108.000 -0.836 0.002 0.000 0.115 H21 C11 #18 H20 5 1 5 0 108.000 -0.836 0.002 0.000 0.115 H20 C11 #18 H22 5 1 5 0 108.385 -0.451 0.002 0.000 0.115 H22 C11 #18 H20 5 1 5 0 108.385 -0.451 0.001 0.000 0.115 H21 C11 #18 H22 5 1 5 0 107.765 -1.071 0.002 -0.001 0.115 H22 C11 #18 H21 5 1 5 0 107.765 -1.071 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0548 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C1 C8 #15 25 8 1 1 46.202 0.000 0.000 P1 N1 C8 C1 #8 25 8 1 1 -50.416 0.000 0.000 C1 N1 C8 P1 #1 1 8 1 25 47.834 0.000 0.000 P1 N2 C6 C7 #14 25 8 1 1 37.512 0.000 0.000 P1 N2 C7 C6 #13 25 8 1 1 -42.658 0.000 0.000 C6 N2 C7 P1 #1 1 8 1 25 39.388 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 N1 #3 C1 #8 C2 25 8 1 1 0 155.865 0.124 0.000 -0.300 0.500 P1 N1 #3 C1 #8 C6 25 8 1 1 5 35.195 0.109 0.000 0.000 0.297 P1 N1 #3 C1 #8 H1 25 8 1 5 0 -80.513 -0.161 0.000 -0.300 0.500 P1 N1 #3 C8 #15 H14 25 8 1 5 0 64.209 -0.237 0.000 -0.300 0.500 P1 N1 #3 C8 #15 H15 25 8 1 5 0 -173.752 0.010 0.000 -0.300 0.500 P1 N1 #3 C8 #15 H16 25 8 1 5 0 -55.598 -0.198 0.000 -0.300 0.500 P1 N2 #4 C6 #13 C1 25 8 1 1 5 38.729 0.083 0.000 0.000 0.297 P1 N2 #4 C6 #13 C5 25 8 1 1 0 159.029 0.098 0.000 -0.300 0.500 P1 N2 #4 C6 #13 H10 25 8 1 5 0 -76.939 -0.193 0.000 -0.300 0.500 P1 N2 #4 C7 #14 H11 25 8 1 5 0 -166.966 0.041 0.000 -0.300 0.500 P1 N2 #4 C7 #14 H12 25 8 1 5 0 -49.379 -0.135 0.000 -0.300 0.500 P1 N2 #4 C7 #14 H13 25 8 1 5 0 71.330 -0.227 0.000 -0.300 0.500 P1 C9 #16 N3 #5 N4 25 1 9 53 0 62.324 0.000 0.000 0.000 0.000 P1 C9 #16 C10 #17 C11 25 1 1 1 0 175.840 0.004 0.000 0.000 0.300 P1 C9 #16 C10 #17 H18 25 1 1 5 0 -61.105 0.000 0.000 0.000 0.295 P1 C9 #16 C10 #17 H19 25 1 1 5 0 55.317 0.004 0.000 0.000 0.295 O1 P1 #1 N1 #3 C1 32 25 8 1 0 110.647 0.297 0.000 0.000 0.316 O1 P1 #1 N1 #3 C8 32 25 8 1 0 -15.496 0.267 0.000 0.000 0.316 O1 P1 #1 N2 #4 C6 32 25 8 1 0 -139.686 0.239 0.000 0.000 0.316 O1 P1 #1 N2 #4 C7 32 25 8 1 0 85.764 0.123 0.000 0.000 0.316 O1 P1 #1 C9 #16 N3 32 25 1 9 0 -61.049 0.000 0.000 0.000 0.300 O1 P1 #1 C9 #16 C10 32 25 1 1 0 63.582 0.233 0.000 0.288 0.218 O1 P1 #1 C9 #16 H17 32 25 1 5 0 -176.809 0.001 0.000 -0.130 0.214 N1 P1 #1 N2 #4 C6 8 25 8 1 5 -17.180 0.256 0.000 0.000 0.316 N1 P1 #1 N2 #4 C7 8 25 8 1 0 -151.731 0.144 0.000 0.000 0.316 N1 P1 #1 C9 #16 N3 8 25 1 9 0 172.358 0.012 0.000 0.000 0.300 N1 P1 #1 C9 #16 C10 8 25 1 1 0 -63.011 0.002 0.000 0.000 0.300 N1 P1 #1 C9 #16 H17 8 25 1 5 0 56.598 0.002 0.000 0.000 0.300 N1 C1 #8 C2 #9 C3 8 1 1 1 0 -176.648 0.007 -1.420 -0.092 1.101 N1 C1 #8 C2 #9 H2 8 1 1 5 0 -55.718 -1.420 -0.744 -1.235 0.337 N1 C1 #8 C2 #9 H3 8 1 1 5 0 62.791 -1.517 -0.744 -1.235 0.337 N1 C1 #8 C6 #13 N2 8 1 1 8 5 -46.570 -0.075 0.200 -0.800 1.500 N1 C1 #8 C6 #13 C5 8 1 1 1 0 -172.279 0.036 -1.420 -0.092 1.101 N1 C1 #8 C6 #13 H10 8 1 1 5 0 68.597 -1.562 -0.744 -1.235 0.337 N2 P1 #1 N1 #3 C1 8 25 8 1 5 -11.786 0.287 0.000 0.000 0.316 N2 P1 #1 N1 #3 C8 8 25 8 1 0 -137.929 0.251 0.000 0.000 0.316 N2 P1 #1 C9 #16 N3 8 25 1 9 0 68.630 0.015 0.000 0.000 0.300 N2 P1 #1 C9 #16 C10 8 25 1 1 0 -166.739 0.035 0.000 0.000 0.300 N2 P1 #1 C9 #16 H17 8 25 1 5 0 -47.130 0.033 0.000 0.000 0.300 N2 C6 #13 C1 #8 C2 8 1 1 1 0 -171.556 0.043 -1.420 -0.092 1.101 N2 C6 #13 C1 #8 H1 8 1 1 5 0 69.369 -1.565 -0.744 -1.235 0.337 N2 C6 #13 C5 #12 C4 8 1 1 1 0 -175.577 0.012 -1.420 -0.092 1.101 N2 C6 #13 C5 #12 H8 8 1 1 5 0 64.057 -1.530 -0.744 -1.235 0.337 N2 C6 #13 C5 #12 H9 8 1 1 5 0 -54.552 -1.401 -0.744 -1.235 0.337 N3 C9 #16 C10 #17 C11 9 1 1 1 0 -60.466 0.000 0.000 0.000 0.300 N3 C9 #16 C10 #17 H18 9 1 1 5 0 62.589 0.001 0.000 0.000 0.300 N3 C9 #16 C10 #17 H19 9 1 1 5 0 179.011 0.000 0.000 0.000 0.300 N4 N3 #5 C9 #16 C10 53 9 1 1 0 -63.678 0.000 0.000 0.000 0.000 N4 N3 #5 C9 #16 H17 53 9 1 5 0 177.750 0.000 0.000 0.000 0.097 C1 N1 #3 P1 #1 C9 1 8 25 1 0 -124.535 0.312 0.000 0.000 0.316 C1 N1 #3 C8 #15 H14 1 8 1 5 0 -59.767 0.008 0.393 -0.385 0.562 C1 N1 #3 C8 #15 H15 1 8 1 5 0 62.272 -0.012 0.393 -0.385 0.562 C1 N1 #3 C8 #15 H16 1 8 1 5 0 -179.574 0.000 0.393 -0.385 0.562 C1 C2 #9 C3 #10 C4 1 1 1 1 0 53.440 0.531 0.103 0.681 0.332 C1 C2 #9 C3 #10 H4 1 1 1 5 0 175.747 0.001 0.639 -0.630 0.264 C1 C2 #9 C3 #10 H5 1 1 1 5 0 -67.713 -0.088 0.639 -0.630 0.264 C1 C6 #13 N2 #4 C7 1 1 8 1 0 176.866 0.004 -0.439 0.786 0.272 C1 C6 #13 C5 #12 C4 1 1 1 1 0 -58.870 0.577 0.103 0.681 0.332 C1 C6 #13 C5 #12 H8 1 1 1 5 0 -179.235 0.000 0.639 -0.630 0.264 C1 C6 #13 C5 #12 H9 1 1 1 5 0 62.156 -0.023 0.639 -0.630 0.264 C2 C1 #8 N1 #3 C8 1 1 8 1 0 -75.090 0.498 -0.439 0.786 0.272 C2 C1 #8 C6 #13 C5 1 1 1 1 0 62.734 0.615 0.103 0.681 0.332 C2 C1 #8 C6 #13 H10 1 1 1 5 0 -56.390 0.062 0.639 -0.630 0.264 C2 C3 #10 C4 #11 C5 1 1 1 1 0 -51.122 0.514 0.103 0.681 0.332 C2 C3 #10 C4 #11 H6 1 1 1 5 0 70.091 -0.111 0.639 -0.630 0.264 C2 C3 #10 C4 #11 H7 1 1 1 5 0 -173.450 0.002 0.639 -0.630 0.264 C3 C2 #9 C1 #8 C6 1 1 1 1 0 -58.981 0.578 0.103 0.681 0.332 C3 C2 #9 C1 #8 H1 1 1 1 5 0 59.803 0.010 0.639 -0.630 0.264 C3 C4 #11 C5 #12 C6 1 1 1 1 0 53.440 0.531 0.103 0.681 0.332 C3 C4 #11 C5 #12 H8 1 1 1 5 0 175.019 0.001 0.639 -0.630 0.264 C3 C4 #11 C5 #12 H9 1 1 1 5 0 -68.097 -0.092 0.639 -0.630 0.264 C4 C3 #10 C2 #9 H2 1 1 1 5 0 -67.995 -0.091 0.639 -0.630 0.264 C4 C3 #10 C2 #9 H3 1 1 1 5 0 175.135 0.001 0.639 -0.630 0.264 C4 C5 #12 C6 #13 H10 1 1 1 5 0 60.522 -0.001 0.639 -0.630 0.264 C5 C4 #11 C3 #10 H4 1 1 1 5 0 -173.437 0.002 0.639 -0.630 0.264 C5 C4 #11 C3 #10 H5 1 1 1 5 0 70.087 -0.111 0.639 -0.630 0.264 C5 C6 #13 N2 #4 C7 1 1 8 1 0 -62.835 0.304 -0.439 0.786 0.272 C5 C6 #13 C1 #8 H1 1 1 1 5 0 -56.341 0.063 0.639 -0.630 0.264 C6 N2 #4 P1 #1 C9 1 8 25 1 0 92.158 0.176 0.000 0.000 0.316 C6 N2 #4 C7 #14 H11 1 8 1 5 0 60.990 -0.002 0.393 -0.385 0.562 C6 N2 #4 C7 #14 H12 1 8 1 5 0 178.578 0.001 0.393 -0.385 0.562 C6 N2 #4 C7 #14 H13 1 8 1 5 0 -60.714 0.000 0.393 -0.385 0.562 C6 C1 #8 N1 #3 C8 1 1 8 1 0 164.240 0.093 -0.439 0.786 0.272 C6 C1 #8 C2 #9 H2 1 1 1 5 0 61.950 -0.020 0.639 -0.630 0.264 C6 C1 #8 C2 #9 H3 1 1 1 5 0 -179.541 0.000 0.639 -0.630 0.264 C6 C5 #12 C4 #11 H6 1 1 1 5 0 -67.719 -0.088 0.639 -0.630 0.264 C6 C5 #12 C4 #11 H7 1 1 1 5 0 175.767 0.001 0.639 -0.630 0.264 C7 N2 #4 P1 #1 C9 1 8 25 1 0 -42.393 0.063 0.000 0.000 0.316 C7 N2 #4 C6 #13 H10 1 8 1 5 0 61.198 -0.004 0.393 -0.385 0.562 C8 N1 #3 P1 #1 C9 1 8 25 1 0 109.321 0.292 0.000 0.000 0.316 C8 N1 #3 C1 #8 H1 1 8 1 5 0 48.532 0.160 0.393 -0.385 0.562 C9 C10 #17 C11 #18 H20 1 1 1 5 0 -57.235 0.048 0.639 -0.630 0.264 C9 C10 #17 C11 #18 H21 1 1 1 5 0 -176.735 0.000 0.639 -0.630 0.264 C9 C10 #17 C11 #18 H22 1 1 1 5 0 63.704 -0.043 0.639 -0.630 0.264 C11 C10 #17 C9 #16 H17 1 1 1 5 0 57.297 0.047 0.639 -0.630 0.264 H1 C1 #8 C2 #9 H2 5 1 1 5 0 -179.266 0.000 0.284 -1.386 0.314 H1 C1 #8 C2 #9 H3 5 1 1 5 0 -60.757 -0.844 0.284 -1.386 0.314 H1 C1 #8 C6 #13 H10 5 1 1 5 0 -175.465 -0.004 0.284 -1.386 0.314 H2 C2 #9 C3 #10 H4 5 1 1 5 0 54.312 -0.683 0.284 -1.386 0.314 H2 C2 #9 C3 #10 H5 5 1 1 5 0 170.852 -0.016 0.284 -1.386 0.314 H3 C2 #9 C3 #10 H4 5 1 1 5 0 -62.558 -0.883 0.284 -1.386 0.314 H3 C2 #9 C3 #10 H5 5 1 1 5 0 53.982 -0.674 0.284 -1.386 0.314 H4 C3 #10 C4 #11 H6 5 1 1 5 0 -52.223 -0.624 0.284 -1.386 0.314 H4 C3 #10 C4 #11 H7 5 1 1 5 0 64.235 -0.917 0.284 -1.386 0.314 H5 C3 #10 C4 #11 H6 5 1 1 5 0 -168.700 -0.024 0.284 -1.386 0.314 H5 C3 #10 C4 #11 H7 5 1 1 5 0 -52.241 -0.625 0.284 -1.386 0.314 H6 C4 #11 C5 #12 H8 5 1 1 5 0 53.861 -0.670 0.284 -1.386 0.314 H6 C4 #11 C5 #12 H9 5 1 1 5 0 170.744 -0.016 0.284 -1.386 0.314 H7 C4 #11 C5 #12 H8 5 1 1 5 0 -62.653 -0.885 0.284 -1.386 0.314 H7 C4 #11 C5 #12 H9 5 1 1 5 0 54.230 -0.680 0.284 -1.386 0.314 H8 C5 #12 C6 #13 H10 5 1 1 5 0 -59.844 -0.823 0.284 -1.386 0.314 H9 C5 #12 C6 #13 H10 5 1 1 5 0 -178.453 0.000 0.284 -1.386 0.314 H17 C9 #16 C10 #17 H18 5 1 1 5 0 -179.648 0.000 0.284 -1.386 0.314 H17 C9 #16 C10 #17 H19 5 1 1 5 0 -63.226 -0.897 0.284 -1.386 0.314 H18 C10 #17 C11 #18 H20 5 1 1 5 0 179.178 0.000 0.284 -1.386 0.314 H18 C10 #17 C11 #18 H21 5 1 1 5 0 59.678 -0.819 0.284 -1.386 0.314 H18 C10 #17 C11 #18 H22 5 1 1 5 0 -59.883 -0.824 0.284 -1.386 0.314 H19 C10 #17 C11 #18 H20 5 1 1 5 0 63.726 -0.907 0.284 -1.386 0.314 H19 C10 #17 C11 #18 H21 5 1 1 5 0 -55.775 -0.722 0.284 -1.386 0.314 H19 C10 #17 C11 #18 H22 5 1 1 5 0 -175.335 -0.004 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -15.1784 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -18.981 16.579 59.400 -42.821 -31.034 -4.527 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #5 O1 #2 3.226 0.046 0.410 -0.364 30.009 3.709 0.073 N3 #5 N1 #3 4.093 -0.066 0.040 -0.106 27.389 3.917 0.071 N3 #5 N2 #4 3.338 0.103 0.504 -0.402 33.491 3.917 0.071 N4 #6 P1 #1 3.090 0.651 1.722 -1.070 67.436 3.816 0.136 N4 #6 O1 #2 2.986 0.501 1.153 -0.652 -52.675 3.767 0.072 N4 #6 N2 #4 3.878 -0.071 0.094 -0.165 -46.981 3.962 0.072 N5 #7 P1 #1 3.807 -0.136 0.140 -0.276 -39.365 3.816 0.136 N5 #7 O1 #2 3.246 0.069 0.449 -0.380 26.091 3.767 0.072 C1 #8 O1 #2 3.577 -0.058 0.146 -0.203 -12.978 3.795 0.069 C2 #9 P1 #1 3.935 -0.128 0.096 -0.224 0.000 3.842 0.131 C2 #9 N2 #4 3.730 -0.054 0.160 -0.215 0.000 3.984 0.070 C3 #10 N1 #3 3.866 -0.068 0.103 -0.170 0.000 3.984 0.070 C3 #10 N2 #4 4.301 -0.059 0.026 -0.084 0.000 3.984 0.070 C4 #11 N1 #3 4.311 -0.058 0.025 -0.083 0.000 3.984 0.070 C4 #11 N2 #4 3.869 -0.068 0.101 -0.169 0.000 3.984 0.070 C4 #11 C1 #8 2.938 1.129 2.031 -0.902 0.000 3.938 0.068 C5 #12 P1 #1 3.948 -0.127 0.092 -0.219 0.000 3.842 0.131 C5 #12 N1 #3 3.753 -0.058 0.148 -0.206 0.000 3.984 0.070 C5 #12 C2 #9 2.980 0.937 1.762 -0.825 0.000 3.938 0.068 C6 #13 O1 #2 3.781 -0.069 0.072 -0.141 -12.287 3.795 0.069 C6 #13 N3 #5 4.356 -0.049 0.015 -0.063 -11.475 3.867 0.069 C6 #13 C3 #10 2.941 1.117 2.014 -0.898 0.000 3.938 0.068 C7 #14 O1 #2 3.531 -0.050 0.171 -0.221 -13.145 3.795 0.069 C7 #14 N1 #3 3.851 -0.067 0.108 -0.174 -13.928 3.984 0.070 C7 #14 N3 #5 3.115 0.364 0.928 -0.564 -15.973 3.867 0.069 C7 #14 N4 #6 3.686 -0.058 0.149 -0.207 16.508 3.914 0.070 C7 #14 N5 #7 4.472 -0.046 0.012 -0.058 -7.336 3.914 0.070 C7 #14 C1 #8 3.716 -0.057 0.141 -0.198 4.821 3.938 0.068 C7 #14 C4 #11 4.506 -0.044 0.012 -0.056 0.000 3.938 0.068 C7 #14 C5 #12 3.100 0.527 1.167 -0.640 0.000 3.938 0.068 C8 #15 O1 #2 2.996 0.513 1.153 -0.640 -15.455 3.795 0.069 C8 #15 N2 #4 3.751 -0.058 0.149 -0.207 -14.292 3.984 0.070 C8 #15 C2 #9 3.161 0.379 0.944 -0.564 0.000 3.938 0.068 C8 #15 C3 #10 4.517 -0.044 0.011 -0.055 0.000 3.938 0.068 C8 #15 C6 #13 3.709 -0.056 0.144 -0.200 4.830 3.938 0.068 C9 #16 N5 #7 3.354 0.084 0.465 -0.382 -6.659 3.914 0.070 C9 #16 C1 #8 3.839 -0.066 0.094 -0.160 4.254 3.938 0.068 C9 #16 C6 #13 3.549 -0.019 0.248 -0.267 4.596 3.938 0.068 C9 #16 C7 #14 3.249 0.223 0.696 -0.473 5.014 3.938 0.068 C9 #16 C8 #15 3.781 -0.063 0.113 -0.177 4.318 3.938 0.068 C10 #17 O1 #2 3.357 0.009 0.316 -0.307 0.000 3.795 0.069 C10 #17 N1 #3 3.300 0.211 0.686 -0.475 0.000 3.984 0.070 C10 #17 N2 #4 4.213 -0.063 0.034 -0.097 0.000 3.984 0.070 C10 #17 N4 #6 2.946 1.039 1.919 -0.880 0.000 3.914 0.070 C10 #17 N5 #7 3.709 -0.061 0.138 -0.199 0.000 3.914 0.070 C10 #17 C8 #15 3.789 -0.064 0.111 -0.175 0.000 3.938 0.068 C11 #18 P1 #1 4.201 -0.105 0.041 -0.146 0.000 3.842 0.131 C11 #18 N3 #5 3.007 0.650 1.358 -0.708 0.000 3.867 0.069 C11 #18 N4 #6 3.559 -0.030 0.229 -0.260 0.000 3.914 0.070 C11 #18 N5 #7 4.320 -0.054 0.019 -0.073 0.000 3.914 0.070 H1 #19 P1 #1 2.924 0.102 0.457 -0.355 0.000 3.449 0.061 H1 #19 O1 #2 3.545 -0.031 0.018 -0.049 0.000 3.368 0.034 H1 #19 N2 #4 2.655 0.669 1.116 -0.447 0.000 3.667 0.028 H1 #19 C3 #10 2.730 0.376 0.713 -0.337 0.000 3.599 0.028 H1 #19 C4 #11 3.247 -0.008 0.101 -0.110 0.000 3.599 0.028 H1 #19 C5 #12 2.706 0.423 0.779 -0.356 0.000 3.599 0.028 H1 #19 C8 #15 2.584 0.747 1.224 -0.478 0.000 3.599 0.028 H2 #20 N1 #3 2.801 0.337 0.655 -0.318 0.000 3.667 0.028 H2 #20 C4 #11 2.860 0.186 0.436 -0.249 0.000 3.599 0.028 H2 #20 C5 #12 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028 H2 #20 C6 #13 2.774 0.300 0.604 -0.304 0.000 3.599 0.028 H2 #20 C8 #15 3.572 -0.028 0.031 -0.059 0.000 3.599 0.028 H2 #20 H1 #19 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H3 #21 N1 #3 2.859 0.251 0.529 -0.279 0.000 3.667 0.028 H3 #21 C4 #11 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H3 #21 C6 #13 3.483 -0.027 0.043 -0.070 0.000 3.599 0.028 H3 #21 C8 #15 2.936 0.117 0.327 -0.211 0.000 3.599 0.028 H3 #21 H1 #19 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H4 #22 C1 #8 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H4 #22 C5 #12 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028 H4 #22 H2 #20 2.455 0.068 0.217 -0.149 0.000 2.970 0.022 H4 #22 H3 #21 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H5 #23 C1 #8 2.796 0.267 0.556 -0.289 0.000 3.599 0.028 H5 #23 C5 #12 2.870 0.176 0.420 -0.244 0.000 3.599 0.028 H5 #23 C6 #13 3.410 -0.024 0.056 -0.080 0.000 3.599 0.028 H5 #23 H1 #19 2.568 0.018 0.129 -0.111 0.000 2.970 0.022 H5 #23 H2 #20 3.060 -0.021 0.015 -0.036 0.000 2.970 0.022 H5 #23 H3 #21 2.436 0.080 0.236 -0.156 0.000 2.970 0.022 H6 #24 C1 #8 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H6 #24 C2 #9 2.868 0.178 0.422 -0.245 0.000 3.599 0.028 H6 #24 C6 #13 2.797 0.265 0.553 -0.288 0.000 3.599 0.028 H6 #24 H2 #20 2.744 -0.014 0.058 -0.072 0.000 2.970 0.022 H6 #24 H4 #22 2.431 0.084 0.242 -0.158 0.000 2.970 0.022 H6 #24 H5 #23 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022 H7 #25 C2 #9 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028 H7 #25 C6 #13 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H7 #25 H4 #22 2.517 0.037 0.163 -0.127 0.000 2.970 0.022 H7 #25 H5 #23 2.432 0.083 0.242 -0.158 0.000 2.970 0.022 H8 #26 N2 #4 2.885 0.217 0.479 -0.262 0.000 3.667 0.028 H8 #26 C1 #8 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H8 #26 C3 #10 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H8 #26 C7 #14 2.877 0.169 0.409 -0.240 0.000 3.599 0.028 H8 #26 H6 #24 2.433 0.082 0.240 -0.157 0.000 2.970 0.022 H8 #26 H7 #25 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H9 #27 N2 #4 2.813 0.317 0.627 -0.309 0.000 3.667 0.028 H9 #27 C1 #8 2.774 0.300 0.603 -0.304 0.000 3.599 0.028 H9 #27 C2 #9 3.399 -0.024 0.058 -0.082 0.000 3.599 0.028 H9 #27 C3 #10 2.863 0.184 0.432 -0.248 0.000 3.599 0.028 H9 #27 C7 #14 3.429 -0.025 0.052 -0.077 0.000 3.599 0.028 H9 #27 H1 #19 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H9 #27 H5 #23 2.747 -0.014 0.057 -0.072 0.000 2.970 0.022 H9 #27 H6 #24 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H9 #27 H7 #25 2.456 0.068 0.216 -0.148 0.000 2.970 0.022 H10 #28 P1 #1 2.881 0.151 0.542 -0.391 0.000 3.449 0.061 H10 #28 N1 #3 2.688 0.579 0.992 -0.414 0.000 3.667 0.028 H10 #28 C2 #9 2.719 0.397 0.742 -0.345 0.000 3.599 0.028 H10 #28 C3 #10 3.257 -0.010 0.098 -0.108 0.000 3.599 0.028 H10 #28 C4 #11 2.733 0.370 0.703 -0.334 0.000 3.599 0.028 H10 #28 C7 #14 2.706 0.424 0.780 -0.356 0.000 3.599 0.028 H10 #28 C9 #16 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028 H10 #28 H1 #19 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H10 #28 H2 #20 2.518 0.036 0.162 -0.126 0.000 2.970 0.022 H10 #28 H6 #24 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 H10 #28 H8 #26 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H10 #28 H9 #27 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #29 P1 #1 3.639 -0.055 0.030 -0.085 0.000 3.449 0.061 H11 #29 C5 #12 2.805 0.254 0.537 -0.283 0.000 3.599 0.028 H11 #29 C6 #13 2.740 0.358 0.686 -0.329 0.000 3.599 0.028 H11 #29 H8 #26 2.306 0.207 0.429 -0.222 0.000 2.970 0.022 H11 #29 H9 #27 3.015 -0.021 0.018 -0.039 0.000 2.970 0.022 H11 #29 H10 #28 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022 H12 #30 P1 #1 2.899 0.129 0.504 -0.375 0.000 3.449 0.061 H12 #30 O1 #2 3.283 -0.034 0.048 -0.081 0.000 3.368 0.034 H12 #30 N3 #5 2.826 0.148 0.394 -0.245 0.000 3.489 0.031 H12 #30 N4 #6 3.058 0.034 0.195 -0.161 0.000 3.563 0.030 H12 #30 N5 #7 3.664 -0.029 0.021 -0.049 0.000 3.563 0.030 H12 #30 C6 #13 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H12 #30 C9 #16 3.352 -0.021 0.069 -0.089 0.000 3.599 0.028 H13 #31 P1 #1 3.088 -0.009 0.240 -0.249 0.000 3.449 0.061 H13 #31 N3 #5 2.811 0.163 0.417 -0.254 0.000 3.489 0.031 H13 #31 N4 #6 3.671 -0.029 0.020 -0.049 0.000 3.563 0.030 H13 #31 C5 #12 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H13 #31 C6 #13 2.745 0.349 0.674 -0.325 0.000 3.599 0.028 H13 #31 C9 #16 3.013 0.066 0.244 -0.178 0.000 3.599 0.028 H13 #31 H8 #26 3.139 -0.019 0.011 -0.030 0.000 2.970 0.022 H13 #31 H10 #28 2.542 0.027 0.145 -0.119 0.000 2.970 0.022 H14 #32 P1 #1 2.968 0.062 0.385 -0.322 0.000 3.449 0.061 H14 #32 O1 #2 2.871 0.049 0.244 -0.195 0.000 3.368 0.034 H14 #32 N2 #4 3.875 -0.025 0.014 -0.039 0.000 3.667 0.028 H14 #32 C1 #8 2.706 0.422 0.778 -0.356 0.000 3.599 0.028 H14 #32 C2 #9 3.593 -0.028 0.029 -0.057 0.000 3.599 0.028 H14 #32 H1 #19 2.392 0.114 0.290 -0.176 0.000 2.970 0.022 H15 #33 P1 #1 3.623 -0.056 0.032 -0.088 0.000 3.449 0.061 H15 #33 C1 #8 2.718 0.398 0.743 -0.346 0.000 3.599 0.028 H15 #33 C2 #9 2.884 0.162 0.398 -0.236 0.000 3.599 0.028 H15 #33 H1 #19 2.936 -0.022 0.025 -0.047 0.000 2.970 0.022 H15 #33 H3 #21 2.329 0.178 0.387 -0.209 0.000 2.970 0.022 H16 #34 P1 #1 2.871 0.164 0.564 -0.400 0.000 3.449 0.061 H16 #34 O1 #2 2.948 0.015 0.179 -0.164 0.000 3.368 0.034 H16 #34 C1 #8 3.379 -0.023 0.062 -0.085 0.000 3.599 0.028 H16 #34 C9 #16 3.596 -0.028 0.028 -0.056 0.000 3.599 0.028 H16 #34 C10 #17 3.205 -0.001 0.119 -0.119 0.000 3.599 0.028 H17 #35 O1 #2 3.653 -0.028 0.012 -0.040 0.000 3.368 0.034 H17 #35 N1 #3 2.932 0.167 0.404 -0.237 0.000 3.667 0.028 H17 #35 N2 #4 2.943 0.156 0.387 -0.231 0.000 3.667 0.028 H17 #35 N4 #6 3.213 -0.009 0.108 -0.117 0.000 3.563 0.030 H17 #35 C1 #8 3.714 -0.027 0.019 -0.046 0.000 3.599 0.028 H17 #35 C6 #13 3.235 -0.007 0.106 -0.112 0.000 3.599 0.028 H17 #35 C7 #14 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028 H17 #35 C11 #18 2.757 0.328 0.643 -0.316 0.000 3.599 0.028 H17 #35 H10 #28 2.664 -0.004 0.083 -0.088 0.000 2.970 0.022 H17 #35 H13 #31 2.723 -0.012 0.064 -0.076 0.000 2.970 0.022 H18 #36 P1 #1 3.036 0.016 0.294 -0.278 0.000 3.449 0.061 H18 #36 O1 #2 3.047 -0.012 0.120 -0.132 0.000 3.368 0.034 H18 #36 N1 #3 3.698 -0.028 0.025 -0.053 0.000 3.667 0.028 H18 #36 N3 #5 2.769 0.212 0.491 -0.279 0.000 3.489 0.031 H18 #36 N4 #6 2.735 0.337 0.667 -0.330 0.000 3.563 0.030 H18 #36 N5 #7 3.183 -0.003 0.121 -0.124 0.000 3.563 0.030 H18 #36 C8 #15 3.891 -0.023 0.010 -0.034 0.000 3.599 0.028 H18 #36 H16 #34 3.124 -0.020 0.011 -0.031 0.000 2.970 0.022 H18 #36 H17 #35 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H19 #37 P1 #1 2.965 0.064 0.389 -0.324 0.000 3.449 0.061 H19 #37 O1 #2 3.616 -0.030 0.014 -0.043 0.000 3.368 0.034 H19 #37 N1 #3 2.845 0.269 0.556 -0.287 0.000 3.667 0.028 H19 #37 N3 #5 3.426 -0.031 0.039 -0.070 0.000 3.489 0.031 H19 #37 C8 #15 3.124 0.020 0.161 -0.141 0.000 3.599 0.028 H19 #37 H16 #34 2.527 0.033 0.156 -0.123 0.000 2.970 0.022 H19 #37 H17 #35 2.491 0.048 0.184 -0.135 0.000 2.970 0.022 H20 #38 N3 #5 3.353 -0.029 0.052 -0.081 0.000 3.489 0.031 H20 #38 C9 #16 2.789 0.277 0.570 -0.293 0.000 3.599 0.028 H20 #38 H17 #35 2.549 0.024 0.141 -0.117 0.000 2.970 0.022 H20 #38 H18 #36 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H20 #38 H19 #37 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H21 #39 C9 #16 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028 H21 #39 H18 #36 2.485 0.051 0.189 -0.137 0.000 2.970 0.022 H21 #39 H19 #37 2.442 0.076 0.230 -0.154 0.000 2.970 0.022 H22 #40 N3 #5 2.729 0.267 0.574 -0.307 0.000 3.489 0.031 H22 #40 N4 #6 3.121 0.012 0.153 -0.141 0.000 3.563 0.030 H22 #40 N5 #7 3.800 -0.026 0.013 -0.039 0.000 3.563 0.030 H22 #40 C9 #16 2.847 0.201 0.457 -0.257 0.000 3.599 0.028 H22 #40 H18 #36 2.508 0.041 0.170 -0.130 0.000 2.970 0.022 H22 #40 H19 #37 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,6-BIS(DIMETHYLAMINO)-4-DIMETHYLAMINOTHIOCARBAMOYLIMINO-1, 981051417 New Structure Name/Conformational Index: JEFRAN RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S=C N1 #3 N=C N2 #4 N=C N3 #5 N=C N4 #6 NC=S N5 #7 NC=N N6 #8 NC=N C1 #9 C=N C2 #10 C=N C3 #11 C=N C4 #12 C=SN C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR C9 #17 CR C10 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC H17 #35 HC H18 #36 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 16 N1 #3 9 N2 #4 9 N3 #5 9 N4 #6 10 N5 #7 40 N6 #8 40 C1 #9 3 C2 #10 3 C3 #11 3 C4 #12 3 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1 C9 #17 1 C10 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 H17 #35 5 H18 #36 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 N5 #7 0.000 N6 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.282 S2 #2 -0.380 N1 #3 -0.661 N2 #4 -0.661 N3 #5 -0.661 N4 #6 -0.660 N5 #7 -0.788 N6 #8 -0.788 C1 #9 0.641 C2 #10 0.641 C3 #11 0.872 C4 #12 0.651 C5 #13 0.300 C6 #14 0.300 C7 #15 0.369 C8 #16 0.369 C9 #17 0.369 C10 #18 0.369 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 H17 #35 0.000 H18 #36 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -210.24980 Bond Stretching 2.13998 Angle Bending 9.63330 Out-of-Plane Bending -0.24051 Stretch-Bend 0.27296 Bond Torsion Rotatable Bonds 6.39826 Ring Bonds 4.65503 Total Torsion 11.05329 Nonbonded vdW Repulsion 88.64362 vdW Attraction -45.51925 Net vdW 43.12436 Electrostatic -276.23319 RMS gradient = 2.87E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #9 15 3 0 1.757 1.748 0.009 0.022 3.536 S1 #1 C2 #10 15 3 0 1.757 1.748 0.009 0.018 3.536 S2 #2 C4 #12 16 3 0 1.698 1.665 0.033 0.345 4.735 N1 #3 C1 #9 9 3 0 1.294 1.290 0.004 0.010 10.077 N1 #3 C3 #11 9 3 1 1.357 1.364 -0.007 0.022 6.273 N2 #4 C2 #10 9 3 0 1.294 1.290 0.004 0.012 10.077 N2 #4 C3 #11 9 3 1 1.358 1.364 -0.006 0.015 6.273 N3 #5 C3 #11 9 3 0 1.292 1.290 0.002 0.003 10.077 N3 #5 C4 #12 9 3 1 1.370 1.364 0.006 0.018 6.273 N4 #6 C4 #12 10 3 0 1.407 1.369 0.038 0.570 5.829 N4 #6 C5 #13 10 1 0 1.459 1.436 0.023 0.169 4.664 N4 #6 C6 #14 10 1 0 1.458 1.436 0.022 0.151 4.664 N5 #7 C1 #9 40 3 0 1.395 1.370 0.025 0.268 6.110 N5 #7 C7 #15 40 1 0 1.463 1.446 0.017 0.102 4.922 N5 #7 C8 #16 40 1 0 1.459 1.446 0.013 0.059 4.922 N6 #8 C2 #10 40 3 0 1.393 1.370 0.023 0.217 6.110 N6 #8 C9 #17 40 1 0 1.460 1.446 0.014 0.072 4.922 N6 #8 C10 #18 40 1 0 1.457 1.446 0.011 0.042 4.922 C5 #13 H1 #19 1 5 0 1.091 1.093 -0.002 0.001 4.766 C5 #13 H2 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #13 H3 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #14 H4 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #14 H5 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #14 H6 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #15 H7 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #15 H8 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #15 H9 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #16 H10 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #16 H11 #29 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #16 H12 #30 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #17 H13 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #17 H14 #32 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #17 H15 #33 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #18 H16 #34 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #18 H17 #35 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #18 H18 #36 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.1400 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 3 15 3 0 97.006 95.424 1.582 0.076 1.402 C1 N1 #3 C3 3 9 3 1 117.398 111.488 5.910 0.884 1.204 C2 N2 #4 C3 3 9 3 1 117.318 111.488 5.830 0.860 1.204 C3 N3 #5 C4 3 9 3 1 117.867 111.488 6.379 1.026 1.204 C4 N4 #6 C5 3 10 1 0 122.616 119.600 3.016 0.160 0.821 C4 N4 #6 C6 3 10 1 0 120.239 119.600 0.639 0.007 0.821 C5 N4 #6 C6 1 10 1 0 114.940 117.909 -2.969 0.220 1.117 C1 N5 #7 C7 3 40 1 0 118.066 118.319 -0.253 0.001 1.007 C1 N5 #7 C8 3 40 1 0 122.837 118.319 4.518 0.436 1.007 C7 N5 #7 C8 1 40 1 0 114.604 113.703 0.901 0.019 1.064 C2 N6 #8 C9 3 40 1 0 118.847 118.319 0.528 0.006 1.007 C2 N6 #8 C10 3 40 1 0 123.408 118.319 5.089 0.551 1.007 C9 N6 #8 C10 1 40 1 0 115.449 113.703 1.746 0.070 1.064 S1 C1 #9 N1 15 3 9 0 121.326 119.679 1.647 0.061 1.036 S1 C1 #9 N5 15 3 40 0 117.669 117.388 0.281 0.002 1.066 N1 C1 #9 N5 9 3 40 0 121.002 128.078 -7.076 0.972 0.844 S1 C2 #10 N2 15 3 9 0 121.379 119.679 1.700 0.065 1.036 S1 C2 #10 N6 15 3 40 0 117.680 117.388 0.292 0.002 1.066 N2 C2 #10 N6 9 3 40 0 120.915 128.078 -7.163 0.997 0.844 N1 C3 #11 N2 9 3 9 2 122.646 124.131 -1.485 0.050 1.021 N1 C3 #11 N3 9 3 9 1 115.466 120.094 -4.628 0.542 1.119 N2 C3 #11 N3 9 3 9 1 121.756 120.094 1.662 0.067 1.119 S2 C4 #12 N3 16 3 9 1 120.861 127.665 -6.804 0.995 0.936 S2 C4 #12 N4 16 3 10 0 123.563 123.150 0.413 0.004 1.005 N3 C4 #12 N4 9 3 10 1 115.423 116.608 -1.185 0.036 1.154 N4 C5 #13 H1 10 1 5 0 112.703 107.646 5.057 0.400 0.740 N4 C5 #13 H2 10 1 5 0 108.392 107.646 0.746 0.009 0.740 N4 C5 #13 H3 10 1 5 0 109.415 107.646 1.769 0.050 0.740 H1 C5 #13 H2 5 1 5 0 109.118 108.836 0.282 0.001 0.516 H1 C5 #13 H3 5 1 5 0 107.716 108.836 -1.120 0.014 0.516 H2 C5 #13 H3 5 1 5 0 109.461 108.836 0.625 0.004 0.516 N4 C6 #14 H4 10 1 5 0 112.028 107.646 4.382 0.302 0.740 N4 C6 #14 H5 10 1 5 0 108.614 107.646 0.968 0.015 0.740 N4 C6 #14 H6 10 1 5 0 109.506 107.646 1.860 0.055 0.740 H4 C6 #14 H5 5 1 5 0 109.301 108.836 0.465 0.002 0.516 H4 C6 #14 H6 5 1 5 0 107.800 108.836 -1.036 0.012 0.516 H5 C6 #14 H6 5 1 5 0 109.568 108.836 0.732 0.006 0.516 N5 C7 #15 H7 40 1 5 0 111.337 109.870 1.467 0.034 0.719 N5 C7 #15 H8 40 1 5 0 110.344 109.870 0.474 0.004 0.719 N5 C7 #15 H9 40 1 5 0 111.229 109.870 1.359 0.029 0.719 H7 C7 #15 H8 5 1 5 0 108.365 108.836 -0.471 0.003 0.516 H7 C7 #15 H9 5 1 5 0 106.469 108.836 -2.367 0.064 0.516 H8 C7 #15 H9 5 1 5 0 108.967 108.836 0.131 0.000 0.516 N5 C8 #16 H10 40 1 5 0 111.224 109.870 1.354 0.029 0.719 N5 C8 #16 H11 40 1 5 0 111.627 109.870 1.757 0.048 0.719 N5 C8 #16 H12 40 1 5 0 110.590 109.870 0.720 0.008 0.719 H10 C8 #16 H11 5 1 5 0 106.192 108.836 -2.644 0.081 0.516 H10 C8 #16 H12 5 1 5 0 109.405 108.836 0.569 0.004 0.516 H11 C8 #16 H12 5 1 5 0 107.639 108.836 -1.197 0.016 0.516 N6 C9 #17 H13 40 1 5 0 110.222 109.870 0.352 0.002 0.719 N6 C9 #17 H14 40 1 5 0 111.527 109.870 1.657 0.043 0.719 N6 C9 #17 H15 40 1 5 0 111.304 109.870 1.434 0.032 0.719 H13 C9 #17 H14 5 1 5 0 108.341 108.836 -0.495 0.003 0.516 H13 C9 #17 H15 5 1 5 0 108.856 108.836 0.020 0.000 0.516 H14 C9 #17 H15 5 1 5 0 106.456 108.836 -2.380 0.065 0.516 N6 C10 #18 H16 40 1 5 0 110.565 109.870 0.695 0.008 0.719 N6 C10 #18 H17 40 1 5 0 111.028 109.870 1.158 0.021 0.719 N6 C10 #18 H18 40 1 5 0 111.920 109.870 2.050 0.065 0.719 H16 C10 #18 H17 5 1 5 0 109.352 108.836 0.516 0.003 0.516 H16 C10 #18 H18 5 1 5 0 107.350 108.836 -1.486 0.025 0.516 H17 C10 #18 H18 5 1 5 0 106.465 108.836 -2.371 0.065 0.516 TOTAL ANGLE STRAIN ENERGY = 9.6333 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 3 15 3 0 97.006 1.582 0.009 0.011 0.300 C2 S1 #1 C1 3 15 3 0 97.006 1.582 0.009 0.010 0.300 C1 N1 #3 C3 3 9 3 1 117.398 5.910 0.004 0.016 0.300 C3 N1 #3 C1 3 9 3 1 117.398 5.910 -0.007 -0.031 0.300 C2 N2 #4 C3 3 9 3 1 117.318 5.830 0.004 0.018 0.300 C3 N2 #4 C2 3 9 3 1 117.318 5.830 -0.006 -0.025 0.300 C3 N3 #5 C4 3 9 3 1 117.867 6.379 0.002 0.009 0.300 C4 N3 #5 C3 3 9 3 1 117.867 6.379 0.006 0.031 0.300 C4 N4 #6 C5 3 10 1 0 122.616 3.016 0.038 0.099 0.340 C5 N4 #6 C4 1 10 3 0 122.616 3.016 0.023 -0.004 -0.021 C4 N4 #6 C6 3 10 1 0 120.239 0.639 0.038 0.021 0.340 C6 N4 #6 C4 1 10 3 0 120.239 0.639 0.022 -0.001 -0.021 C5 N4 #6 C6 1 10 1 0 114.940 -2.969 0.023 -0.011 0.063 C6 N4 #6 C5 1 10 1 0 114.940 -2.969 0.022 -0.010 0.063 C1 N5 #7 C7 3 40 1 0 118.066 -0.253 0.025 -0.005 0.300 C7 N5 #7 C1 1 40 3 0 118.066 -0.253 0.017 -0.003 0.300 C1 N5 #7 C8 3 40 1 0 122.837 4.518 0.025 0.086 0.300 C8 N5 #7 C1 1 40 3 0 122.837 4.518 0.013 0.045 0.300 C7 N5 #7 C8 1 40 1 0 114.604 0.901 0.017 0.012 0.300 C8 N5 #7 C7 1 40 1 0 114.604 0.901 0.013 0.009 0.300 C2 N6 #8 C9 3 40 1 0 118.847 0.528 0.023 0.009 0.300 C9 N6 #8 C2 1 40 3 0 118.847 0.528 0.014 0.006 0.300 C2 N6 #8 C10 3 40 1 0 123.408 5.089 0.023 0.087 0.300 C10 N6 #8 C2 1 40 3 0 123.408 5.089 0.011 0.042 0.300 C9 N6 #8 C10 1 40 1 0 115.449 1.746 0.014 0.019 0.300 C10 N6 #8 C9 1 40 1 0 115.449 1.746 0.011 0.014 0.300 S1 C1 #9 N1 15 3 9 0 121.326 1.647 0.009 0.019 0.500 N1 C1 #9 S1 9 3 15 0 121.326 1.647 0.004 0.005 0.300 S1 C1 #9 N5 15 3 40 0 117.669 0.281 0.009 0.003 0.500 N5 C1 #9 S1 40 3 15 0 117.669 0.281 0.025 0.005 0.300 N1 C1 #9 N5 9 3 40 0 121.002 -7.076 0.004 -0.045 0.680 N5 C1 #9 N1 40 3 9 0 121.002 -7.076 0.025 -0.117 0.260 S1 C2 #10 N2 15 3 9 0 121.379 1.700 0.009 0.018 0.500 N2 C2 #10 S1 9 3 15 0 121.379 1.700 0.004 0.005 0.300 S1 C2 #10 N6 15 3 40 0 117.680 0.292 0.009 0.003 0.500 N6 C2 #10 S1 40 3 15 0 117.680 0.292 0.023 0.005 0.300 N2 C2 #10 N6 9 3 40 0 120.915 -7.163 0.004 -0.051 0.680 N6 C2 #10 N2 40 3 9 0 120.915 -7.163 0.023 -0.106 0.260 N1 C3 #11 N2 9 3 9 3 122.646 -1.485 -0.007 0.008 0.300 N2 C3 #11 N1 9 3 9 3 122.646 -1.485 -0.006 0.006 0.300 N1 C3 #11 N3 9 3 9 1 115.466 -4.628 -0.007 0.024 0.300 N3 C3 #11 N1 9 3 9 1 115.466 -4.628 0.002 -0.007 0.300 N2 C3 #11 N3 9 3 9 1 121.756 1.662 -0.006 -0.007 0.300 N3 C3 #11 N2 9 3 9 1 121.756 1.662 0.002 0.002 0.300 S2 C4 #12 N3 16 3 9 1 120.861 -6.804 0.033 -0.281 0.500 N3 C4 #12 S2 9 3 16 1 120.861 -6.804 0.006 -0.033 0.300 S2 C4 #12 N4 16 3 10 0 123.563 0.413 0.033 0.017 0.500 N4 C4 #12 S2 10 3 16 0 123.563 0.413 0.038 0.012 0.300 N3 C4 #12 N4 9 3 10 1 115.423 -1.185 0.006 -0.006 0.300 N4 C4 #12 N3 10 3 9 1 115.423 -1.185 0.038 -0.034 0.300 N4 C5 #13 H1 10 1 5 0 112.703 5.057 0.023 0.076 0.261 H1 C5 #13 N4 5 1 10 0 112.703 5.057 -0.002 -0.001 0.043 N4 C5 #13 H2 10 1 5 0 108.392 0.746 0.023 0.011 0.261 H2 C5 #13 N4 5 1 10 0 108.392 0.746 0.001 0.000 0.043 N4 C5 #13 H3 10 1 5 0 109.415 1.769 0.023 0.027 0.261 H3 C5 #13 N4 5 1 10 0 109.415 1.769 0.001 0.000 0.043 H1 C5 #13 H2 5 1 5 0 109.118 0.282 -0.002 0.000 0.115 H2 C5 #13 H1 5 1 5 0 109.118 0.282 0.001 0.000 0.115 H1 C5 #13 H3 5 1 5 0 107.716 -1.120 -0.002 0.001 0.115 H3 C5 #13 H1 5 1 5 0 107.716 -1.120 0.001 0.000 0.115 H2 C5 #13 H3 5 1 5 0 109.461 0.625 0.001 0.000 0.115 H3 C5 #13 H2 5 1 5 0 109.461 0.625 0.001 0.000 0.115 N4 C6 #14 H4 10 1 5 0 112.028 4.382 0.022 0.062 0.261 H4 C6 #14 N4 5 1 10 0 112.028 4.382 0.000 0.000 0.043 N4 C6 #14 H5 10 1 5 0 108.614 0.968 0.022 0.014 0.261 H5 C6 #14 N4 5 1 10 0 108.614 0.968 0.001 0.000 0.043 N4 C6 #14 H6 10 1 5 0 109.506 1.860 0.022 0.026 0.261 H6 C6 #14 N4 5 1 10 0 109.506 1.860 0.001 0.000 0.043 H4 C6 #14 H5 5 1 5 0 109.301 0.465 0.000 0.000 0.115 H5 C6 #14 H4 5 1 5 0 109.301 0.465 0.001 0.000 0.115 H4 C6 #14 H6 5 1 5 0 107.800 -1.036 0.000 0.000 0.115 H6 C6 #14 H4 5 1 5 0 107.800 -1.036 0.001 0.000 0.115 H5 C6 #14 H6 5 1 5 0 109.568 0.732 0.001 0.000 0.115 H6 C6 #14 H5 5 1 5 0 109.568 0.732 0.001 0.000 0.115 N5 C7 #15 H7 40 1 5 0 111.337 1.467 0.017 0.021 0.335 H7 C7 #15 N5 5 1 40 0 111.337 1.467 0.002 0.000 0.023 N5 C7 #15 H8 40 1 5 0 110.344 0.474 0.017 0.007 0.335 H8 C7 #15 N5 5 1 40 0 110.344 0.474 0.002 0.000 0.023 N5 C7 #15 H9 40 1 5 0 111.229 1.359 0.017 0.020 0.335 H9 C7 #15 N5 5 1 40 0 111.229 1.359 0.002 0.000 0.023 H7 C7 #15 H8 5 1 5 0 108.365 -0.471 0.002 0.000 0.115 H8 C7 #15 H7 5 1 5 0 108.365 -0.471 0.002 0.000 0.115 H7 C7 #15 H9 5 1 5 0 106.469 -2.367 0.002 -0.002 0.115 H9 C7 #15 H7 5 1 5 0 106.469 -2.367 0.002 -0.002 0.115 H8 C7 #15 H9 5 1 5 0 108.967 0.131 0.002 0.000 0.115 H9 C7 #15 H8 5 1 5 0 108.967 0.131 0.002 0.000 0.115 N5 C8 #16 H10 40 1 5 0 111.224 1.354 0.013 0.015 0.335 H10 C8 #16 N5 5 1 40 0 111.224 1.354 0.002 0.000 0.023 N5 C8 #16 H11 40 1 5 0 111.627 1.757 0.013 0.019 0.335 H11 C8 #16 N5 5 1 40 0 111.627 1.757 0.003 0.000 0.023 N5 C8 #16 H12 40 1 5 0 110.590 0.720 0.013 0.008 0.335 H12 C8 #16 N5 5 1 40 0 110.590 0.720 0.002 0.000 0.023 H10 C8 #16 H11 5 1 5 0 106.192 -2.644 0.002 -0.001 0.115 H11 C8 #16 H10 5 1 5 0 106.192 -2.644 0.003 -0.002 0.115 H10 C8 #16 H12 5 1 5 0 109.405 0.569 0.002 0.000 0.115 H12 C8 #16 H10 5 1 5 0 109.405 0.569 0.002 0.000 0.115 H11 C8 #16 H12 5 1 5 0 107.639 -1.197 0.003 -0.001 0.115 H12 C8 #16 H11 5 1 5 0 107.639 -1.197 0.002 -0.001 0.115 N6 C9 #17 H13 40 1 5 0 110.222 0.352 0.014 0.004 0.335 H13 C9 #17 N6 5 1 40 0 110.222 0.352 0.002 0.000 0.023 N6 C9 #17 H14 40 1 5 0 111.527 1.657 0.014 0.020 0.335 H14 C9 #17 N6 5 1 40 0 111.527 1.657 0.002 0.000 0.023 N6 C9 #17 H15 40 1 5 0 111.304 1.434 0.014 0.017 0.335 H15 C9 #17 N6 5 1 40 0 111.304 1.434 0.003 0.000 0.023 H13 C9 #17 H14 5 1 5 0 108.341 -0.495 0.002 0.000 0.115 H14 C9 #17 H13 5 1 5 0 108.341 -0.495 0.002 0.000 0.115 H13 C9 #17 H15 5 1 5 0 108.856 0.020 0.002 0.000 0.115 H15 C9 #17 H13 5 1 5 0 108.856 0.020 0.003 0.000 0.115 H14 C9 #17 H15 5 1 5 0 106.456 -2.380 0.002 -0.002 0.115 H15 C9 #17 H14 5 1 5 0 106.456 -2.380 0.003 -0.002 0.115 N6 C10 #18 H16 40 1 5 0 110.565 0.695 0.011 0.006 0.335 H16 C10 #18 N6 5 1 40 0 110.565 0.695 0.002 0.000 0.023 N6 C10 #18 H17 40 1 5 0 111.028 1.158 0.011 0.011 0.335 H17 C10 #18 N6 5 1 40 0 111.028 1.158 0.002 0.000 0.023 N6 C10 #18 H18 40 1 5 0 111.920 2.050 0.011 0.019 0.335 H18 C10 #18 N6 5 1 40 0 111.920 2.050 0.003 0.000 0.023 H16 C10 #18 H17 5 1 5 0 109.352 0.516 0.002 0.000 0.115 H17 C10 #18 H16 5 1 5 0 109.352 0.516 0.002 0.000 0.115 H16 C10 #18 H18 5 1 5 0 107.350 -1.486 0.002 -0.001 0.115 H18 C10 #18 H16 5 1 5 0 107.350 -1.486 0.003 -0.001 0.115 H17 C10 #18 H18 5 1 5 0 106.465 -2.371 0.002 -0.001 0.115 H18 C10 #18 H17 5 1 5 0 106.465 -2.371 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2730 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N4 C5 C6 #14 3 10 1 1 -15.257 -0.102 -0.020 C4 N4 C6 C5 #13 3 10 1 1 14.866 -0.097 -0.020 C5 N4 C6 C4 #12 1 10 1 3 -14.149 -0.088 -0.020 C1 N5 C7 C8 #16 3 40 1 1 20.869 -0.048 -0.005 C1 N5 C8 C7 #15 3 40 1 1 -21.970 -0.053 -0.005 C7 N5 C8 C1 #9 1 40 1 3 20.227 -0.045 -0.005 C2 N6 C9 C10 #18 3 40 1 1 14.960 -0.025 -0.005 C2 N6 C10 C9 #17 3 40 1 1 -15.715 -0.027 -0.005 C9 N6 C10 C2 #10 1 40 1 3 14.501 -0.023 -0.005 S1 C1 N1 N5 #7 15 3 9 40 0.529 0.001 0.130 S1 C1 N5 N1 #3 15 3 40 9 -0.510 0.001 0.130 N1 C1 N5 S1 #1 9 3 40 15 0.527 0.001 0.130 S1 C2 N2 N6 #8 15 3 9 40 -1.644 0.008 0.130 S1 C2 N6 N2 #4 15 3 40 9 1.585 0.007 0.130 N2 C2 N6 S1 #1 9 3 40 15 -1.636 0.008 0.130 N1 C3 N2 N3 #5 9 3 9 9 -3.709 0.039 0.130 N1 C3 N3 N2 #4 9 3 9 9 3.459 0.034 0.130 N2 C3 N3 N1 #3 9 3 9 9 -3.673 0.038 0.130 S2 C4 N3 N4 #6 16 3 9 10 -3.919 0.044 0.130 S2 C4 N4 N3 #5 16 3 10 9 4.037 0.046 0.130 N3 C4 N4 S2 #2 9 3 10 16 -3.725 0.040 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2405 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #9 N1 #3 C3 15 3 9 3 0 0.007 0.000 0.000 16.000 0.000 S1 C1 #9 N5 #7 C7 15 3 40 1 0 173.086 0.057 0.000 3.900 0.000 S1 C1 #9 N5 #7 C8 15 3 40 1 0 18.172 0.379 0.000 3.900 0.000 S1 C2 #10 N2 #4 C3 15 3 9 3 0 -0.702 0.002 0.000 16.000 0.000 S1 C2 #10 N6 #8 C9 15 3 40 1 0 178.275 0.004 0.000 3.900 0.000 S1 C2 #10 N6 #8 C10 15 3 40 1 0 16.288 0.307 0.000 3.900 0.000 S2 C4 #12 N3 #5 C3 16 3 9 3 1 -87.793 1.797 0.000 1.800 0.000 S2 C4 #12 N4 #6 C5 16 3 10 1 0 16.006 0.456 0.000 6.000 0.000 S2 C4 #12 N4 #6 C6 16 3 10 1 0 178.273 0.005 0.000 6.000 0.000 N1 C1 #9 S1 #1 C2 9 3 15 3 0 -30.589 0.368 0.000 1.423 0.000 N1 C1 #9 N5 #7 C7 9 3 40 1 0 -6.320 0.047 0.000 3.900 0.000 N1 C1 #9 N5 #7 C8 9 3 40 1 0 -161.233 0.404 0.000 3.900 0.000 N1 C3 #11 N2 #4 C2 9 3 9 3 1 -43.774 0.862 0.000 1.800 0.000 N1 C3 #11 N3 #5 C4 9 3 9 3 0 -179.708 0.000 0.000 16.000 0.000 N2 C2 #10 S1 #1 C1 9 3 15 3 0 30.953 0.376 0.000 1.423 0.000 N2 C2 #10 N6 #8 C9 9 3 40 1 0 -3.572 0.015 0.000 3.900 0.000 N2 C2 #10 N6 #8 C10 9 3 40 1 0 -165.559 0.243 0.000 3.900 0.000 N2 C3 #11 N1 #3 C1 9 3 9 3 1 44.171 0.874 0.000 1.800 0.000 N2 C3 #11 N3 #5 C4 9 3 9 3 0 -3.777 0.069 0.000 16.000 0.000 N3 C3 #11 N1 #3 C1 9 3 9 3 1 -139.938 0.746 0.000 1.800 0.000 N3 C3 #11 N2 #4 C2 9 3 9 3 1 140.589 0.726 0.000 1.800 0.000 N3 C4 #12 N4 #6 C5 9 3 10 1 2 -168.465 0.240 0.000 6.000 0.000 N3 C4 #12 N4 #6 C6 9 3 10 1 2 -6.198 0.070 0.000 6.000 0.000 N4 C4 #12 N3 #5 C3 10 3 9 3 1 96.547 1.777 0.000 1.800 0.000 N5 C1 #9 S1 #1 C2 40 3 15 3 0 150.008 0.356 0.000 1.423 0.000 N5 C1 #9 N1 #3 C3 40 3 9 3 0 179.391 0.002 0.000 16.000 0.000 N6 C2 #10 S1 #1 C1 40 3 15 3 0 -150.904 0.336 0.000 1.423 0.000 N6 C2 #10 N2 #4 C3 40 3 9 3 0 -178.785 0.007 0.000 16.000 0.000 C1 N5 #7 C7 #15 H7 3 40 1 5 0 166.284 0.031 0.000 0.000 0.250 C1 N5 #7 C7 #15 H8 3 40 1 5 0 -73.346 0.029 0.000 0.000 0.250 C1 N5 #7 C7 #15 H9 3 40 1 5 0 47.713 0.025 0.000 0.000 0.250 C1 N5 #7 C8 #16 H10 3 40 1 5 0 -60.499 0.000 0.000 0.000 0.250 C1 N5 #7 C8 #16 H11 3 40 1 5 0 -178.909 0.000 0.000 0.000 0.250 C1 N5 #7 C8 #16 H12 3 40 1 5 0 61.279 0.000 0.000 0.000 0.250 C2 N6 #8 C9 #17 H13 3 40 1 5 0 -75.775 0.040 0.000 0.000 0.250 C2 N6 #8 C9 #17 H14 3 40 1 5 0 163.841 0.042 0.000 0.000 0.250 C2 N6 #8 C9 #17 H15 3 40 1 5 0 45.111 0.036 0.000 0.000 0.250 C2 N6 #8 C10 #18 H16 3 40 1 5 0 59.199 0.000 0.000 0.000 0.250 C2 N6 #8 C10 #18 H17 3 40 1 5 0 -62.361 0.001 0.000 0.000 0.250 C2 N6 #8 C10 #18 H18 3 40 1 5 0 178.822 0.000 0.000 0.000 0.250 C4 N4 #6 C5 #13 H1 3 10 1 5 0 -33.052 -1.515 -2.099 1.363 0.021 C4 N4 #6 C5 #13 H2 3 10 1 5 0 87.828 0.281 -2.099 1.363 0.021 C4 N4 #6 C5 #13 H3 3 10 1 5 0 -152.867 0.177 -2.099 1.363 0.021 C4 N4 #6 C6 #14 H4 3 10 1 5 0 32.458 -1.533 -2.099 1.363 0.021 C4 N4 #6 C6 #14 H5 3 10 1 5 0 -88.373 0.292 -2.099 1.363 0.021 C4 N4 #6 C6 #14 H6 3 10 1 5 0 152.008 0.187 -2.099 1.363 0.021 C5 N4 #6 C6 #14 H4 1 10 1 5 0 -163.977 0.129 0.000 0.000 0.779 C5 N4 #6 C6 #14 H5 1 10 1 5 0 75.192 0.117 0.000 0.000 0.779 C5 N4 #6 C6 #14 H6 1 10 1 5 0 -44.428 0.122 0.000 0.000 0.779 C6 N4 #6 C5 #13 H1 1 10 1 5 0 163.818 0.132 0.000 0.000 0.779 C6 N4 #6 C5 #13 H2 1 10 1 5 0 -75.301 0.118 0.000 0.000 0.779 C6 N4 #6 C5 #13 H3 1 10 1 5 0 44.004 0.129 0.000 0.000 0.779 C7 N5 #7 C8 #16 H10 1 40 1 5 0 143.799 0.165 0.000 0.000 0.250 C7 N5 #7 C8 #16 H11 1 40 1 5 0 25.389 0.155 0.000 0.000 0.250 C7 N5 #7 C8 #16 H12 1 40 1 5 0 -94.423 0.154 0.000 0.000 0.250 C8 N5 #7 C7 #15 H7 1 40 1 5 0 -36.783 0.082 0.000 0.000 0.250 C8 N5 #7 C7 #15 H8 1 40 1 5 0 83.587 0.084 0.000 0.000 0.250 C8 N5 #7 C7 #15 H9 1 40 1 5 0 -155.354 0.090 0.000 0.000 0.250 C9 N6 #8 C10 #18 H16 1 40 1 5 0 -103.346 0.205 0.000 0.000 0.250 C9 N6 #8 C10 #18 H17 1 40 1 5 0 135.094 0.213 0.000 0.000 0.250 C9 N6 #8 C10 #18 H18 1 40 1 5 0 16.278 0.207 0.000 0.000 0.250 C10 N6 #8 C9 #17 H13 1 40 1 5 0 87.613 0.109 0.000 0.000 0.250 C10 N6 #8 C9 #17 H14 1 40 1 5 0 -32.770 0.107 0.000 0.000 0.250 C10 N6 #8 C9 #17 H15 1 40 1 5 0 -151.501 0.115 0.000 0.000 0.250 TOTAL TORSION STRAIN ENERGY = 11.0533 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -226.711 43.124 88.644 -45.519 -276.233 6.398 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 5.027 -0.197 0.067 -0.265 7.009 4.529 0.263 N1 #3 S2 #2 4.566 -0.103 0.057 -0.160 18.070 4.330 0.114 N2 #4 S2 #2 3.480 0.622 1.560 -0.938 23.630 4.330 0.114 N3 #5 S1 #1 3.958 -0.117 0.214 -0.331 15.445 4.127 0.126 N4 #6 N1 #3 4.309 -0.052 0.016 -0.068 33.242 3.841 0.072 N4 #6 N2 #4 3.322 0.060 0.430 -0.370 42.978 3.841 0.072 N5 #7 N2 #4 4.178 -0.059 0.024 -0.083 40.921 3.841 0.072 N6 #8 S2 #2 4.930 -0.082 0.024 -0.106 19.972 4.358 0.119 N6 #8 N1 #3 4.175 -0.059 0.024 -0.083 40.947 3.841 0.072 C1 #9 S2 #2 5.239 -0.063 0.012 -0.075 -15.293 4.387 0.120 C1 #9 N2 #4 2.820 1.652 2.760 -1.108 -36.768 3.892 0.069 C1 #9 N3 #5 3.320 0.097 0.485 -0.388 -31.316 3.892 0.069 C1 #9 N6 #8 3.896 -0.070 0.080 -0.150 -31.891 3.938 0.070 C2 #10 S2 #2 4.223 -0.113 0.195 -0.308 -18.931 4.387 0.120 C2 #10 N1 #3 2.817 1.673 2.788 -1.115 -36.807 3.892 0.069 C2 #10 N3 #5 3.378 0.049 0.396 -0.347 -30.786 3.892 0.069 C2 #10 N5 #7 3.894 -0.070 0.081 -0.150 -31.907 3.938 0.070 C3 #11 S1 #1 2.847 6.361 9.526 -3.165 -21.138 4.198 0.129 C3 #11 S2 #2 3.376 1.314 2.626 -1.312 -24.090 4.387 0.120 C3 #11 N4 #6 3.146 0.424 1.022 -0.598 -44.858 3.938 0.070 C3 #11 N5 #7 3.566 -0.025 0.241 -0.266 -47.338 3.938 0.070 C3 #11 N6 #8 3.564 -0.025 0.243 -0.267 -47.369 3.938 0.070 C4 #12 S1 #1 4.722 -0.092 0.028 -0.120 -12.775 4.198 0.129 C4 #12 N1 #3 3.503 -0.017 0.257 -0.274 -30.167 3.892 0.069 C4 #12 N2 #4 2.649 3.273 4.922 -1.649 -39.706 3.892 0.069 C4 #12 C1 #9 4.473 -0.048 0.015 -0.063 30.635 3.984 0.068 C4 #12 C2 #10 3.772 -0.058 0.135 -0.194 36.258 3.984 0.068 C5 #13 S2 #2 3.159 2.921 4.851 -1.930 -8.850 4.372 0.118 C5 #13 N2 #4 4.242 -0.055 0.021 -0.076 -15.349 3.867 0.069 C5 #13 N3 #5 3.710 -0.065 0.117 -0.182 -13.140 3.867 0.069 C5 #13 C3 #11 4.400 -0.051 0.017 -0.068 19.527 3.961 0.068 C6 #14 S2 #2 4.079 -0.088 0.283 -0.372 -6.879 4.372 0.118 C6 #14 N1 #3 4.162 -0.059 0.027 -0.086 -15.641 3.867 0.069 C6 #14 N2 #4 3.598 -0.050 0.172 -0.222 -18.057 3.867 0.069 C6 #14 N3 #5 2.733 2.205 3.509 -1.304 -17.751 3.867 0.069 C6 #14 C3 #11 3.298 0.183 0.629 -0.446 25.959 3.961 0.068 C7 #15 S1 #1 4.061 -0.124 0.185 -0.310 -6.306 4.180 0.128 C7 #15 N1 #3 2.759 1.981 3.208 -1.227 -21.629 3.867 0.069 C7 #15 C3 #11 4.115 -0.064 0.042 -0.106 25.663 3.961 0.068 C8 #16 S1 #1 3.052 2.799 4.758 -1.959 -8.357 4.180 0.128 C8 #16 N1 #3 3.667 -0.060 0.136 -0.196 -16.348 3.867 0.069 C9 #17 S1 #1 4.065 -0.125 0.183 -0.308 -6.300 4.180 0.128 C9 #17 S2 #2 5.017 -0.076 0.020 -0.096 -9.191 4.372 0.118 C9 #17 N2 #4 2.768 1.908 3.109 -1.202 -21.559 3.867 0.069 C9 #17 C3 #11 4.127 -0.064 0.040 -0.104 25.590 3.961 0.068 C10 #18 S1 #1 3.055 2.766 4.714 -1.947 -8.349 4.180 0.128 C10 #18 N2 #4 3.675 -0.061 0.132 -0.193 -16.312 3.867 0.069 C10 #18 C1 #9 4.491 -0.046 0.013 -0.059 17.302 3.961 0.068 H1 #19 S2 #2 2.739 2.491 3.612 -1.120 0.000 4.159 0.038 H1 #19 C4 #12 2.717 0.445 0.805 -0.360 0.000 3.633 0.027 H1 #19 C6 #14 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028 H2 #20 S2 #2 3.587 0.036 0.235 -0.199 0.000 4.159 0.038 H2 #20 C4 #12 2.993 0.094 0.287 -0.193 0.000 3.633 0.027 H2 #20 C6 #14 2.825 0.228 0.498 -0.270 0.000 3.599 0.028 H3 #21 S2 #2 4.115 -0.038 0.043 -0.081 0.000 4.159 0.038 H3 #21 C4 #12 3.363 -0.018 0.072 -0.091 0.000 3.633 0.027 H3 #21 C6 #14 2.606 0.677 1.130 -0.453 0.000 3.599 0.028 H4 #22 S2 #2 4.335 -0.036 0.022 -0.058 0.000 4.159 0.038 H4 #22 N1 #3 3.549 -0.031 0.025 -0.056 0.000 3.489 0.031 H4 #22 N2 #4 3.654 -0.029 0.017 -0.046 0.000 3.489 0.031 H4 #22 N3 #5 2.379 1.452 2.188 -0.737 0.000 3.489 0.031 H4 #22 C3 #11 2.979 0.103 0.302 -0.199 0.000 3.633 0.027 H4 #22 C4 #12 2.658 0.586 1.001 -0.415 0.000 3.633 0.027 H4 #22 C5 #13 3.394 -0.023 0.059 -0.082 0.000 3.599 0.028 H5 #23 S2 #2 4.513 -0.031 0.013 -0.044 0.000 4.159 0.038 H5 #23 N2 #4 3.233 -0.021 0.081 -0.102 0.000 3.489 0.031 H5 #23 N3 #5 3.128 -0.006 0.121 -0.127 0.000 3.489 0.031 H5 #23 C3 #11 3.269 -0.007 0.102 -0.109 0.000 3.633 0.027 H5 #23 C4 #12 2.968 0.111 0.315 -0.204 0.000 3.633 0.027 H5 #23 C5 #13 2.827 0.226 0.495 -0.269 0.000 3.599 0.028 H5 #23 H2 #20 2.760 -0.015 0.054 -0.070 0.000 2.970 0.022 H5 #23 H3 #21 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H6 #24 N3 #5 3.719 -0.027 0.014 -0.041 0.000 3.489 0.031 H6 #24 C4 #12 3.342 -0.016 0.078 -0.095 0.000 3.633 0.027 H6 #24 C5 #13 2.610 0.666 1.115 -0.449 0.000 3.599 0.028 H6 #24 H2 #20 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H6 #24 H3 #21 2.279 0.246 0.487 -0.240 0.000 2.970 0.022 H7 #25 C1 #9 3.367 -0.019 0.071 -0.090 0.000 3.633 0.027 H7 #25 C8 #16 2.594 0.714 1.180 -0.466 0.000 3.599 0.028 H8 #26 N1 #3 2.965 0.049 0.229 -0.180 0.000 3.489 0.031 H8 #26 C1 #9 2.846 0.231 0.498 -0.268 0.000 3.633 0.027 H8 #26 C8 #16 2.919 0.130 0.349 -0.219 0.000 3.599 0.028 H9 #27 S1 #1 4.400 -0.032 0.010 -0.042 0.000 3.929 0.044 H9 #27 N1 #3 2.564 0.628 1.084 -0.457 0.000 3.489 0.031 H9 #27 C1 #9 2.683 0.521 0.912 -0.390 0.000 3.633 0.027 H9 #27 C3 #11 3.860 -0.024 0.013 -0.037 0.000 3.633 0.027 H9 #27 C8 #16 3.369 -0.022 0.064 -0.086 0.000 3.599 0.028 H10 #28 S1 #1 2.846 1.069 1.785 -0.716 0.000 3.929 0.044 H10 #28 C1 #9 2.839 0.239 0.511 -0.272 0.000 3.633 0.027 H10 #28 C7 #15 3.328 -0.019 0.075 -0.094 0.000 3.599 0.028 H11 #29 S1 #1 4.130 -0.041 0.023 -0.064 0.000 3.929 0.044 H11 #29 C1 #9 3.415 -0.022 0.060 -0.082 0.000 3.633 0.027 H11 #29 C7 #15 2.544 0.893 1.421 -0.528 0.000 3.599 0.028 H11 #29 H7 #25 2.205 0.384 0.681 -0.297 0.000 2.970 0.022 H11 #29 H8 #26 3.025 -0.021 0.017 -0.038 0.000 2.970 0.022 H12 #30 S1 #1 3.140 0.270 0.652 -0.382 0.000 3.929 0.044 H12 #30 C1 #9 2.835 0.245 0.519 -0.274 0.000 3.633 0.027 H12 #30 C7 #15 3.008 0.069 0.249 -0.180 0.000 3.599 0.028 H12 #30 H8 #26 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022 H13 #31 N2 #4 2.990 0.037 0.207 -0.170 0.000 3.489 0.031 H13 #31 C2 #10 2.869 0.203 0.456 -0.254 0.000 3.633 0.027 H13 #31 C10 #18 2.958 0.100 0.301 -0.201 0.000 3.599 0.028 H14 #32 C2 #10 3.367 -0.019 0.071 -0.090 0.000 3.633 0.027 H14 #32 C10 #18 2.590 0.728 1.199 -0.471 0.000 3.599 0.028 H15 #33 S1 #1 4.379 -0.033 0.011 -0.044 0.000 3.929 0.044 H15 #33 S2 #2 4.146 -0.038 0.040 -0.078 0.000 4.159 0.038 H15 #33 N2 #4 2.565 0.626 1.083 -0.456 0.000 3.489 0.031 H15 #33 C2 #10 2.679 0.532 0.926 -0.394 0.000 3.633 0.027 H15 #33 C3 #11 3.853 -0.024 0.013 -0.037 0.000 3.633 0.027 H15 #33 C10 #18 3.362 -0.021 0.066 -0.087 0.000 3.599 0.028 H16 #34 S1 #1 3.098 0.336 0.752 -0.416 0.000 3.929 0.044 H16 #34 C2 #10 2.826 0.256 0.536 -0.280 0.000 3.633 0.027 H16 #34 C9 #17 3.084 0.033 0.187 -0.153 0.000 3.599 0.028 H17 #35 S1 #1 2.887 0.900 1.554 -0.654 0.000 3.929 0.044 H17 #35 C2 #10 2.853 0.221 0.485 -0.263 0.000 3.633 0.027 H17 #35 C9 #17 3.291 -0.015 0.086 -0.101 0.000 3.599 0.028 H18 #36 S1 #1 4.140 -0.041 0.023 -0.063 0.000 3.929 0.044 H18 #36 C2 #10 3.417 -0.022 0.059 -0.082 0.000 3.633 0.027 H18 #36 C9 #17 2.533 0.935 1.478 -0.542 0.000 3.599 0.028 H18 #36 H13 #31 3.011 -0.021 0.018 -0.039 0.000 2.970 0.022 H18 #36 H14 #32 2.192 0.411 0.719 -0.307 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: O-6-,9-DIMETHYLGUANINE 981051417 New Structure Name/Conformational Index: JEHCUU01 RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C1 #2 CB N2 #3 NPYD C2 #4 C5A C3 #5 C5B C4 #6 CB N3 #7 N5B C5 #8 C5A N4 #9 NPYL N5 #10 NC=N O1 #11 OC=N C6 #12 CR C7 #13 CR H1 #14 HNCN H2 #15 HNCN H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H3 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C1 #2 37 N2 #3 38 C2 #4 63 C3 #5 64 C4 #6 37 N3 #7 66 C5 #8 63 N4 #9 39 N5 #10 40 O1 #11 6 C6 #12 1 C7 #13 1 H1 #14 28 H2 #15 28 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H3 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 N4 #9 0.000 N5 #10 0.000 O1 #11 0.000 C6 #12 0.000 C7 #13 0.000 H1 #14 0.000 H2 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H3 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C1 #2 0.720 N2 #3 -0.567 C2 #4 0.105 C3 #5 0.227 C4 #6 0.393 N3 #7 -0.565 C5 #8 0.037 N4 #9 0.048 N5 #10 -0.900 O1 #11 -0.363 C6 #12 0.280 C7 #13 0.256 H1 #14 0.400 H2 #15 0.400 H4 #16 0.000 H5 #17 0.000 H6 #18 0.150 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H3 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -57.90103 Bond Stretching 0.85742 Angle Bending 8.70878 Out-of-Plane Bending 0.58159 Stretch-Bend 0.34251 Bond Torsion Rotatable Bonds 2.47819 Ring Bonds 0.01969 Total Torsion 2.49788 Nonbonded vdW Repulsion 37.74083 vdW Attraction -18.56518 Net vdW 19.17566 Electrostatic -90.06486 RMS gradient = 3.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 38 37 0 1.343 1.333 0.010 0.039 5.737 N1 #1 C4 #6 38 37 0 1.360 1.333 0.027 0.278 5.737 C1 #2 N2 #3 37 38 0 1.341 1.333 0.008 0.026 5.737 C1 #2 N5 #10 37 40 0 1.381 1.398 -0.017 0.132 6.168 N2 #3 C2 #4 38 63 0 1.342 1.330 0.012 0.069 7.299 C2 #4 C3 #5 63 64 0 1.385 1.377 0.008 0.029 7.118 C2 #4 N4 #9 63 39 0 1.366 1.364 0.002 0.002 6.301 C3 #5 C4 #6 64 37 0 1.396 1.379 0.017 0.121 6.161 C3 #5 N3 #7 64 66 0 1.381 1.369 0.012 0.043 4.456 C4 #6 O1 #11 37 6 0 1.382 1.376 0.006 0.014 5.614 N3 #7 C5 #8 66 63 0 1.317 1.313 0.004 0.009 8.326 C5 #8 N4 #9 63 39 0 1.367 1.364 0.003 0.003 6.301 C5 #8 H6 #18 63 5 0 1.083 1.080 0.003 0.003 5.531 N4 #9 C7 #13 39 1 0 1.438 1.445 -0.007 0.020 6.114 N5 #10 H1 #14 40 28 0 1.010 1.018 -0.008 0.032 6.576 N5 #10 H2 #15 40 28 0 1.010 1.018 -0.008 0.028 6.576 O1 #11 C6 #12 6 1 0 1.422 1.418 0.004 0.005 5.047 C6 #12 H4 #16 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #12 H5 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #12 H3 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #13 H7 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #13 H8 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #13 H9 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.8574 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 37 38 37 0 118.712 115.406 3.306 0.254 1.085 N1 C1 #2 N2 38 37 38 0 126.967 128.938 -1.971 0.063 0.725 N1 C1 #2 N5 38 37 40 0 116.328 123.755 -7.427 1.302 1.024 N2 C1 #2 N5 38 37 40 0 116.667 123.755 -7.088 1.184 1.024 C1 N2 #3 C2 37 38 63 0 112.092 110.181 1.911 0.097 1.230 N2 C2 #4 C3 38 63 64 0 127.374 126.513 0.861 0.015 0.910 N2 C2 #4 N4 38 63 39 0 127.676 124.814 2.862 0.180 1.022 C3 C2 #4 N4 64 63 39 0 104.950 107.255 -2.305 0.096 0.813 C2 C3 #5 C4 63 64 37 0 115.442 117.966 -2.524 0.129 0.906 C2 C3 #5 N3 63 64 66 0 110.526 111.621 -1.095 0.028 1.038 C4 C3 #5 N3 37 64 66 0 134.033 130.337 3.696 0.246 0.845 N1 C4 #6 C3 38 37 64 0 119.394 116.605 2.789 0.179 1.070 N1 C4 #6 O1 38 37 6 0 120.287 115.886 4.401 0.545 1.324 C3 C4 #6 O1 64 37 6 0 120.317 118.868 1.449 0.052 1.139 C3 N3 #7 C5 64 66 63 0 105.022 103.779 1.243 0.040 1.206 N3 C5 #8 N4 66 63 39 0 111.726 110.865 0.861 0.016 1.012 N3 C5 #8 H6 66 63 5 0 125.313 125.134 0.179 0.000 0.643 N4 C5 #8 H6 39 63 5 0 122.961 121.127 1.834 0.045 0.617 C2 N4 #9 C5 63 39 63 0 107.776 109.599 -1.823 0.085 1.152 C2 N4 #9 C7 63 39 1 0 125.648 123.380 2.268 0.095 0.854 C5 N4 #9 C7 63 39 1 0 126.576 123.380 3.196 0.187 0.854 C1 N5 #10 H1 37 40 28 0 110.060 110.288 -0.228 0.001 0.662 C1 N5 #10 H2 37 40 28 0 109.787 110.288 -0.501 0.004 0.662 H1 N5 #10 H2 28 40 28 0 117.433 109.160 8.273 0.792 0.560 C4 O1 #11 C6 37 6 1 0 113.130 102.846 10.284 2.313 1.075 O1 C6 #12 H4 6 1 5 0 111.309 108.577 2.732 0.125 0.781 O1 C6 #12 H5 6 1 5 0 111.221 108.577 2.644 0.117 0.781 O1 C6 #12 H3 6 1 5 0 107.768 108.577 -0.809 0.011 0.781 H4 C6 #12 H5 5 1 5 0 111.023 108.836 2.187 0.053 0.516 H4 C6 #12 H3 5 1 5 0 107.665 108.836 -1.171 0.016 0.516 H5 C6 #12 H3 5 1 5 0 107.662 108.836 -1.174 0.016 0.516 N4 C7 #13 H7 39 1 5 0 109.592 106.299 3.293 0.188 0.811 N4 C7 #13 H8 39 1 5 0 108.592 106.299 2.293 0.092 0.811 N4 C7 #13 H9 39 1 5 0 108.579 106.299 2.280 0.091 0.811 H7 C7 #13 H8 5 1 5 0 109.755 108.836 0.919 0.009 0.516 H7 C7 #13 H9 5 1 5 0 109.756 108.836 0.920 0.010 0.516 H8 C7 #13 H9 5 1 5 0 110.540 108.836 1.704 0.032 0.516 TOTAL ANGLE STRAIN ENERGY = 8.7088 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 37 38 37 0 118.712 3.306 0.010 -0.028 -0.342 C4 N1 #1 C1 37 38 37 0 118.712 3.306 0.027 -0.076 -0.342 N1 C1 #2 N2 38 37 38 0 126.967 -1.971 0.010 0.025 -0.516 N2 C1 #2 N1 38 37 38 0 126.967 -1.971 0.008 0.020 -0.516 N1 C1 #2 N5 38 37 40 0 116.328 -7.427 0.010 -0.055 0.300 N5 C1 #2 N1 40 37 38 0 116.328 -7.427 -0.017 0.095 0.300 N2 C1 #2 N5 38 37 40 0 116.667 -7.088 0.008 -0.043 0.300 N5 C1 #2 N2 40 37 38 0 116.667 -7.088 -0.017 0.090 0.300 C1 N2 #3 C2 37 38 63 0 112.092 1.911 0.008 0.012 0.300 C2 N2 #3 C1 63 38 37 0 112.092 1.911 0.012 0.017 0.300 N2 C2 #4 C3 38 63 64 0 127.374 0.861 0.012 0.008 0.300 C3 C2 #4 N2 64 63 38 0 127.374 0.861 0.008 0.005 0.300 N2 C2 #4 N4 38 63 39 0 127.676 2.862 0.012 0.025 0.300 N4 C2 #4 N2 39 63 38 0 127.676 2.862 0.002 0.004 0.300 C3 C2 #4 N4 64 63 39 0 104.950 -2.305 0.008 -0.018 0.409 N4 C2 #4 C3 39 63 64 0 104.950 -2.305 0.002 -0.005 0.422 C2 C3 #5 C4 63 64 37 0 115.442 -2.524 0.008 -0.014 0.299 C4 C3 #5 C2 37 64 63 0 115.442 -2.524 0.017 -0.006 0.059 C2 C3 #5 N3 63 64 66 0 110.526 -1.095 0.008 -0.004 0.171 N3 C3 #5 C2 66 64 63 0 110.526 -1.095 0.012 -0.003 0.078 C4 C3 #5 N3 37 64 66 0 134.033 3.696 0.017 0.047 0.300 N3 C3 #5 C4 66 64 37 0 134.033 3.696 0.012 0.033 0.300 N1 C4 #6 C3 38 37 64 0 119.394 2.789 0.027 0.056 0.300 C3 C4 #6 N1 64 37 38 0 119.394 2.789 0.017 0.035 0.300 N1 C4 #6 O1 38 37 6 0 120.287 4.401 0.027 0.088 0.300 O1 C4 #6 N1 6 37 38 0 120.287 4.401 0.006 0.020 0.300 C3 C4 #6 O1 64 37 6 0 120.317 1.449 0.017 0.018 0.300 O1 C4 #6 C3 6 37 64 0 120.317 1.449 0.006 0.006 0.300 C3 N3 #7 C5 64 66 63 0 105.022 1.243 0.012 -0.006 -0.173 C5 N3 #7 C3 63 66 64 0 105.022 1.243 0.004 0.003 0.213 N3 C5 #8 N4 66 63 39 0 111.726 0.861 0.004 0.004 0.525 N4 C5 #8 N3 39 63 66 0 111.726 0.861 0.003 0.003 0.436 N3 C5 #8 H6 66 63 5 0 125.313 0.179 0.004 0.001 0.464 H6 C5 #8 N3 5 63 66 0 125.313 0.179 0.003 0.000 0.110 N4 C5 #8 H6 39 63 5 0 122.961 1.834 0.003 0.008 0.654 H6 C5 #8 N4 5 63 39 0 122.961 1.834 0.003 0.000 0.009 C2 N4 #9 C5 63 39 63 0 107.776 -1.823 0.002 -0.004 0.469 C5 N4 #9 C2 63 39 63 0 107.776 -1.823 0.003 -0.006 0.469 C2 N4 #9 C7 63 39 1 0 125.648 2.268 0.002 0.006 0.500 C7 N4 #9 C2 1 39 63 0 125.648 2.268 -0.007 -0.012 0.313 C5 N4 #9 C7 63 39 1 0 126.576 3.196 0.003 0.011 0.500 C7 N4 #9 C5 1 39 63 0 126.576 3.196 -0.007 -0.017 0.313 C1 N5 #10 H1 37 40 28 0 110.060 -0.228 -0.017 0.004 0.423 H1 N5 #10 C1 28 40 37 0 110.060 -0.228 -0.008 0.001 0.186 C1 N5 #10 H2 37 40 28 0 109.787 -0.501 -0.017 0.009 0.423 H2 N5 #10 C1 28 40 37 0 109.787 -0.501 -0.008 0.002 0.186 H1 N5 #10 H2 28 40 28 0 117.433 8.273 -0.008 -0.016 0.094 H2 N5 #10 H1 28 40 28 0 117.433 8.273 -0.008 -0.015 0.094 C4 O1 #11 C6 37 6 1 0 113.130 10.284 0.006 0.057 0.375 C6 O1 #11 C4 1 6 37 0 113.130 10.284 0.004 0.016 0.163 O1 C6 #12 H4 6 1 5 0 111.309 2.732 0.004 0.012 0.436 H4 C6 #12 O1 5 1 6 0 111.309 2.732 0.003 0.000 0.013 O1 C6 #12 H5 6 1 5 0 111.221 2.644 0.004 0.011 0.436 H5 C6 #12 O1 5 1 6 0 111.221 2.644 0.002 0.000 0.013 O1 C6 #12 H3 6 1 5 0 107.768 -0.809 0.004 -0.003 0.436 H3 C6 #12 O1 5 1 6 0 107.768 -0.809 0.001 0.000 0.013 H4 C6 #12 H5 5 1 5 0 111.023 2.187 0.003 0.002 0.115 H5 C6 #12 H4 5 1 5 0 111.023 2.187 0.002 0.002 0.115 H4 C6 #12 H3 5 1 5 0 107.665 -1.171 0.003 -0.001 0.115 H3 C6 #12 H4 5 1 5 0 107.665 -1.171 0.001 0.000 0.115 H5 C6 #12 H3 5 1 5 0 107.662 -1.174 0.002 -0.001 0.115 H3 C6 #12 H5 5 1 5 0 107.662 -1.174 0.001 0.000 0.115 N4 C7 #13 H7 39 1 5 0 109.592 3.293 -0.007 -0.033 0.607 H7 C7 #13 N4 5 1 39 0 109.592 3.293 0.000 0.000 0.092 N4 C7 #13 H8 39 1 5 0 108.592 2.293 -0.007 -0.023 0.607 H8 C7 #13 N4 5 1 39 0 108.592 2.293 0.000 0.000 0.092 N4 C7 #13 H9 39 1 5 0 108.579 2.280 -0.007 -0.023 0.607 H9 C7 #13 N4 5 1 39 0 108.579 2.280 0.000 0.000 0.092 H7 C7 #13 H8 5 1 5 0 109.755 0.919 0.000 0.000 0.115 H8 C7 #13 H7 5 1 5 0 109.755 0.919 0.000 0.000 0.115 H7 C7 #13 H9 5 1 5 0 109.756 0.920 0.000 0.000 0.115 H9 C7 #13 H7 5 1 5 0 109.756 0.920 0.000 0.000 0.115 H8 C7 #13 H9 5 1 5 0 110.540 1.704 0.000 0.000 0.115 H9 C7 #13 H8 5 1 5 0 110.540 1.704 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3425 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N2 N5 #10 38 37 38 40 2.077 0.003 0.035 N1 C1 N5 N2 #3 38 37 40 38 -1.852 0.003 0.035 N2 C1 N5 N1 #1 38 37 40 38 1.857 0.003 0.035 N2 C2 C3 N4 #9 38 63 64 39 0.000 0.000 0.050 N2 C2 N4 C3 #5 38 63 39 64 0.000 0.000 0.050 C3 C2 N4 N2 #3 64 63 39 38 0.000 0.000 0.050 C2 C3 C4 N3 #7 63 64 37 66 0.091 0.000 0.040 C2 C3 N3 C4 #6 63 64 66 37 -0.087 0.000 0.040 C4 C3 N3 C2 #4 37 64 66 63 0.114 0.000 0.040 N1 C4 C3 O1 #11 38 37 64 6 -0.520 0.000 0.035 N1 C4 O1 C3 #5 38 37 6 64 0.525 0.000 0.035 C3 C4 O1 N1 #1 64 37 6 38 -0.525 0.000 0.035 N3 C5 N4 H6 #18 66 63 39 5 0.000 0.000 0.068 N3 C5 H6 N4 #9 66 63 5 39 0.000 0.000 0.068 N4 C5 H6 N3 #7 39 63 5 66 0.000 0.000 0.068 C2 N4 C5 C7 #13 63 39 63 1 -0.170 0.000 0.012 C2 N4 C7 C5 #8 63 39 1 63 0.199 0.000 0.012 C5 N4 C7 C2 #4 63 39 1 63 -0.201 0.000 0.012 C1 N5 H1 H2 #15 37 40 28 28 45.476 0.181 0.004 C1 N5 H2 H1 #14 37 40 28 28 -45.375 0.181 0.004 H1 N5 H2 C1 #2 28 40 28 37 48.986 0.210 0.004 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5816 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 38 37 38 63 0 1.583 0.005 0.000 7.000 0.000 N1 C1 #2 N5 #10 H1 38 37 40 28 0 153.878 0.775 0.000 4.000 0.000 N1 C1 #2 N5 #10 H2 38 37 40 28 0 23.139 0.618 0.000 4.000 0.000 N1 C4 #6 C3 #5 C2 38 37 64 63 0 -0.157 0.000 0.000 7.000 0.000 N1 C4 #6 C3 #5 N3 38 37 64 66 0 179.717 0.000 0.000 7.000 0.000 N1 C4 #6 O1 #11 C6 38 37 6 1 0 4.399 0.019 0.000 3.200 0.000 C1 N1 #1 C4 #6 C3 37 38 37 64 0 0.879 0.002 0.000 7.000 0.000 C1 N1 #1 C4 #6 O1 37 38 37 6 0 -179.724 0.000 0.000 7.000 0.000 C1 N2 #3 C2 #4 C3 37 38 63 64 0 -0.747 0.001 0.000 7.000 0.000 C1 N2 #3 C2 #4 N4 37 38 63 39 0 179.229 0.001 0.000 7.000 0.000 N2 C1 #2 N1 #1 C4 38 37 38 37 0 -1.726 0.006 0.000 7.000 0.000 N2 C1 #2 N5 #10 H1 38 37 40 28 0 -24.050 0.664 0.000 4.000 0.000 N2 C1 #2 N5 #10 H2 38 37 40 28 0 -154.789 0.726 0.000 4.000 0.000 N2 C2 #4 C3 #5 C4 38 63 64 37 0 0.116 0.000 0.000 7.000 0.000 N2 C2 #4 C3 #5 N3 38 63 64 66 0 -179.787 0.000 0.000 7.000 0.000 N2 C2 #4 N4 #9 C5 38 63 39 63 0 179.869 0.000 0.000 4.000 0.000 N2 C2 #4 N4 #9 C7 38 63 39 1 0 -0.339 0.000 0.000 4.000 0.000 C2 N2 #3 C1 #2 N5 63 38 37 40 0 179.258 0.001 0.000 7.000 0.000 C2 C3 #5 C4 #6 O1 63 64 37 6 0 -179.554 0.000 0.000 7.000 0.000 C2 C3 #5 N3 #7 C5 63 64 66 63 0 -0.222 0.000 0.000 7.000 0.000 C2 N4 #9 C5 #8 N3 63 39 63 66 0 0.017 0.000 0.000 4.000 0.000 C2 N4 #9 C5 #8 H6 63 39 63 5 0 179.988 0.000 0.000 4.000 0.000 C2 N4 #9 C7 #13 H7 63 39 1 5 0 -179.800 0.000 0.000 0.000 -0.113 C2 N4 #9 C7 #13 H8 63 39 1 5 0 -59.916 0.000 0.000 0.000 -0.113 C2 N4 #9 C7 #13 H9 63 39 1 5 0 60.322 0.000 0.000 0.000 -0.113 C3 C2 #4 N4 #9 C5 64 63 39 63 0 -0.150 0.000 0.000 4.000 0.000 C3 C2 #4 N4 #9 C7 64 63 39 1 0 179.641 0.000 0.000 4.000 0.000 C3 C4 #6 O1 #11 C6 64 37 6 1 0 -176.209 0.014 0.000 3.200 0.000 C3 N3 #7 C5 #8 N4 64 66 63 39 0 0.124 0.000 0.000 7.000 0.000 C3 N3 #7 C5 #8 H6 64 66 63 5 0 -179.846 0.000 0.000 7.000 0.000 C4 N1 #1 C1 #2 N5 37 38 37 40 0 -179.408 0.001 0.000 7.000 0.000 C4 C3 #5 C2 #4 N4 37 64 63 39 0 -179.865 0.000 0.000 7.000 0.000 C4 C3 #5 N3 #7 C5 37 64 66 63 0 179.899 0.000 0.000 7.000 0.000 C4 O1 #11 C6 #12 H4 37 6 1 5 0 60.592 0.000 0.000 0.000 0.106 C4 O1 #11 C6 #12 H5 37 6 1 5 0 -63.778 0.001 0.000 0.000 0.106 C4 O1 #11 C6 #12 H3 37 6 1 5 0 178.434 0.000 0.000 0.000 0.106 N3 C3 #5 C2 #4 N4 66 64 63 39 0 0.232 0.000 0.000 7.000 0.000 N3 C3 #5 C4 #6 O1 66 64 37 6 0 0.320 0.000 0.000 7.000 0.000 N3 C5 #8 N4 #9 C7 66 63 39 1 0 -179.771 0.000 0.000 4.000 0.000 C5 N4 #9 C7 #13 H7 63 39 1 5 0 -0.048 -0.113 0.000 0.000 -0.113 C5 N4 #9 C7 #13 H8 63 39 1 5 0 119.836 -0.113 0.000 0.000 -0.113 C5 N4 #9 C7 #13 H9 63 39 1 5 0 -119.926 -0.113 0.000 0.000 -0.113 C7 N4 #9 C5 #8 H6 1 39 63 5 0 0.200 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.4979 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -68.411 19.176 37.741 -18.565 -90.065 2.478 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.659 3.876 5.679 -1.803 -6.008 3.995 0.065 C3 #5 C1 #2 2.690 5.655 8.012 -2.357 14.868 4.193 0.068 C4 #6 N2 #3 2.805 2.236 3.518 -1.283 -19.412 3.995 0.065 N3 #7 N1 #1 3.725 -0.071 0.061 -0.132 23.121 3.680 0.072 N3 #7 C1 #2 4.044 -0.061 0.047 -0.109 -33.010 3.955 0.063 N3 #7 N2 #3 3.573 -0.070 0.104 -0.174 22.035 3.680 0.072 C5 #8 N1 #1 4.449 -0.048 0.016 -0.065 -1.670 3.995 0.065 C5 #8 C1 #2 4.380 -0.063 0.039 -0.102 1.970 4.193 0.068 C5 #8 N2 #3 3.516 0.018 0.318 -0.301 -1.445 3.995 0.065 C5 #8 C4 #6 3.525 0.144 0.563 -0.419 0.998 4.193 0.068 N4 #9 N1 #1 4.005 -0.067 0.045 -0.113 -2.417 3.869 0.071 N4 #9 C1 #2 3.548 0.053 0.404 -0.351 2.372 4.095 0.069 N4 #9 C4 #6 3.481 0.107 0.504 -0.396 1.318 4.095 0.069 N5 #10 C2 #4 3.495 0.065 0.423 -0.357 -6.664 4.055 0.068 N5 #10 C3 #5 4.071 -0.068 0.065 -0.132 -16.478 4.055 0.068 N5 #10 C4 #6 3.565 0.020 0.334 -0.314 -24.335 4.055 0.068 O1 #11 C1 #2 3.595 -0.031 0.195 -0.226 -17.836 3.936 0.063 O1 #11 N2 #3 4.187 -0.047 0.012 -0.060 16.109 3.652 0.073 O1 #11 C2 #4 3.633 -0.040 0.171 -0.211 -2.584 3.936 0.063 O1 #11 N3 #7 3.060 0.106 0.525 -0.419 16.412 3.590 0.074 O1 #11 C5 #8 4.288 -0.051 0.021 -0.071 -1.013 3.936 0.063 C6 #12 N1 #1 2.631 3.074 4.659 -1.585 -16.125 3.843 0.069 C6 #12 C1 #2 3.973 -0.065 0.092 -0.157 16.640 4.075 0.067 C6 #12 C2 #4 4.683 -0.043 0.011 -0.053 2.071 4.075 0.067 C6 #12 C3 #5 3.647 -0.009 0.265 -0.274 4.285 4.075 0.067 C7 #13 C1 #2 4.341 -0.059 0.029 -0.088 13.917 4.075 0.067 C7 #13 N2 #3 3.026 0.532 1.180 -0.649 -11.734 3.843 0.069 C7 #13 C3 #5 3.584 0.019 0.326 -0.307 3.980 4.075 0.067 C7 #13 N3 #7 3.607 -0.060 0.128 -0.188 -9.841 3.795 0.067 H1 #14 N2 #3 2.384 -0.014 0.039 -0.054 -23.203 2.540 0.018 H1 #14 C2 #4 3.692 -0.026 0.011 -0.037 3.741 3.403 0.031 H2 #15 N1 #1 2.372 -0.014 0.042 -0.056 -25.506 2.540 0.018 H2 #15 C4 #6 3.715 -0.025 0.010 -0.035 13.848 3.403 0.031 H4 #16 N1 #1 2.615 0.431 0.815 -0.384 0.000 3.450 0.032 H4 #16 C1 #2 3.861 -0.024 0.020 -0.044 0.000 3.793 0.025 H4 #16 C3 #5 3.947 -0.023 0.015 -0.038 0.000 3.793 0.025 H4 #16 C4 #6 2.639 0.926 1.437 -0.511 0.000 3.793 0.025 H5 #17 N1 #1 2.597 0.473 0.874 -0.402 0.000 3.450 0.032 H5 #17 C1 #2 3.869 -0.024 0.019 -0.043 0.000 3.793 0.025 H5 #17 C3 #5 4.000 -0.022 0.012 -0.035 0.000 3.793 0.025 H5 #17 C4 #6 2.662 0.845 1.328 -0.484 0.000 3.793 0.025 H6 #18 C2 #4 3.242 0.032 0.169 -0.136 1.196 3.793 0.025 H6 #18 C3 #5 3.195 0.050 0.200 -0.150 2.616 3.793 0.025 H6 #18 C7 #13 2.824 0.230 0.500 -0.271 3.323 3.599 0.028 H7 #19 C2 #4 3.368 0.001 0.107 -0.107 0.000 3.793 0.025 H7 #19 C5 #8 2.620 1.001 1.536 -0.535 0.000 3.793 0.025 H7 #19 H6 #18 2.488 0.050 0.186 -0.136 0.000 2.970 0.022 H8 #20 N2 #3 3.027 0.011 0.161 -0.150 0.000 3.450 0.032 H8 #20 C2 #4 2.797 0.475 0.827 -0.353 0.000 3.793 0.025 H8 #20 C3 #5 3.980 -0.023 0.013 -0.036 0.000 3.793 0.025 H8 #20 C5 #8 3.190 0.052 0.203 -0.152 0.000 3.793 0.025 H9 #21 N2 #3 3.028 0.011 0.160 -0.149 0.000 3.450 0.032 H9 #21 C2 #4 2.799 0.470 0.821 -0.351 0.000 3.793 0.025 H9 #21 C3 #5 3.984 -0.023 0.013 -0.036 0.000 3.793 0.025 H9 #21 C5 #8 3.190 0.052 0.203 -0.151 0.000 3.793 0.025 H3 #22 N1 #1 3.717 -0.027 0.012 -0.039 0.000 3.450 0.032 H3 #22 C4 #6 3.261 0.026 0.158 -0.131 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BENZENESULFONYLHYDRAZINIUM PHENYLSULFONATE 981051417 New Structure Name/Conformational Index: JEHXOJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S2 #1 SO2N O4 #2 O2S O5 #3 O2S N1 #4 NSO2 N2 #5 NR+ C7 #6 CB C8 #7 CB C9 #8 CB C10 #9 CB C11 #10 CB C12 #11 CB H1 #12 HNSO H2 #13 HNR+ H3 #14 HNR+ H4 #15 HNR+ H10 #16 HC H11 #17 HC H12 #18 HC H13 #19 HC H14 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S2 #1 18 O4 #2 32 O5 #3 32 N1 #4 43 N2 #5 34 C7 #6 37 C8 #7 37 C9 #8 37 C10 #9 37 C11 #10 37 C12 #11 37 H1 #12 28 H2 #13 36 H3 #14 36 H4 #15 36 H10 #16 5 H11 #17 5 H12 #18 5 H13 #19 5 H14 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S2 #1 0.000 O4 #2 0.000 O5 #3 0.000 N1 #4 0.000 N2 #5 1.000 C7 #6 0.000 C8 #7 0.000 C9 #8 0.000 C10 #9 0.000 C11 #10 0.000 C12 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H10 #16 0.000 H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 H14 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S2 #1 1.447 O4 #2 -0.650 O5 #3 -0.650 N1 #4 -0.393 N2 #5 -0.515 C7 #6 -0.009 C8 #7 -0.150 C9 #8 -0.150 C10 #9 -0.150 C11 #10 -0.150 C12 #11 -0.150 H1 #12 0.420 H2 #13 0.450 H3 #14 0.450 H4 #15 0.450 H10 #16 0.150 H11 #17 0.150 H12 #18 0.150 H13 #19 0.150 H14 #20 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 88.72617 Bond Stretching 2.68046 Angle Bending 7.81999 Out-of-Plane Bending 0.00870 Stretch-Bend -0.07546 Bond Torsion Rotatable Bonds -7.85480 Ring Bonds 0.05607 Total Torsion -7.79873 Nonbonded vdW Repulsion 32.34123 vdW Attraction -16.26553 Net vdW 16.07570 Electrostatic 70.01551 RMS gradient = 2.39E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S2 #1 O4 #2 18 32 0 1.443 1.450 -0.007 0.040 10.748 S2 #1 O5 #3 18 32 0 1.450 1.450 0.000 0.000 10.748 S2 #1 N1 #4 18 43 0 1.745 1.710 0.035 0.267 3.301 S2 #1 C7 #6 18 37 0 1.758 1.770 -0.012 0.036 3.281 N1 #4 N2 #5 43 34 0 1.411 1.351 0.060 1.004 4.401 N1 #4 H1 #12 43 28 0 1.035 1.028 0.007 0.023 6.265 N2 #5 H2 #13 34 36 0 1.035 1.028 0.007 0.020 6.163 N2 #5 H3 #14 34 36 0 1.044 1.028 0.016 0.115 6.163 N2 #5 H4 #15 34 36 0 1.031 1.028 0.003 0.003 6.163 C7 #6 C8 #7 37 37 0 1.398 1.374 0.024 0.225 5.573 C7 #6 C12 #11 37 37 0 1.398 1.374 0.024 0.225 5.573 C8 #7 C9 #8 37 37 0 1.395 1.374 0.021 0.164 5.573 C8 #7 H10 #16 37 5 0 1.088 1.084 0.004 0.007 5.306 C9 #8 C10 #9 37 37 0 1.396 1.374 0.022 0.178 5.573 C9 #8 H11 #17 37 5 0 1.089 1.084 0.005 0.008 5.306 C10 #9 C11 #10 37 37 0 1.396 1.374 0.022 0.179 5.573 C10 #9 H12 #18 37 5 0 1.089 1.084 0.005 0.009 5.306 C11 #10 C12 #11 37 37 0 1.395 1.374 0.021 0.164 5.573 C11 #10 H13 #19 37 5 0 1.089 1.084 0.005 0.008 5.306 C12 #11 H14 #20 37 5 0 1.088 1.084 0.004 0.005 5.306 TOTAL BOND STRAIN ENERGY = 2.6805 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O4 S2 #1 O5 32 18 32 0 122.368 120.924 1.444 0.071 1.569 O4 S2 #1 N1 32 18 43 0 104.404 108.548 -4.144 0.608 1.569 O4 S2 #1 C7 32 18 37 0 111.301 105.280 6.021 1.140 1.497 O5 S2 #1 N1 32 18 43 0 103.318 108.548 -5.230 0.975 1.569 O5 S2 #1 C7 32 18 37 0 110.866 105.280 5.586 0.984 1.497 N1 S2 #1 C7 43 18 37 0 101.920 99.200 2.720 0.225 1.416 S2 N1 #4 N2 18 43 34 0 112.015 111.347 0.668 0.013 1.324 S2 N1 #4 H1 18 43 28 0 107.053 116.881 -9.828 1.421 0.628 N2 N1 #4 H1 34 43 28 0 113.616 110.000 3.616 0.226 0.810 N1 N2 #5 H2 43 34 36 0 111.563 108.000 3.563 0.228 0.840 N1 N2 #5 H3 43 34 36 0 108.312 108.000 0.312 0.002 0.840 N1 N2 #5 H4 43 34 36 0 111.906 108.000 3.906 0.273 0.840 H2 N2 #5 H3 36 34 36 0 105.734 107.787 -2.053 0.054 0.578 H2 N2 #5 H4 36 34 36 0 110.602 107.787 2.815 0.098 0.578 H3 N2 #5 H4 36 34 36 0 108.458 107.787 0.671 0.006 0.578 S2 C7 #6 C8 18 37 37 0 119.513 113.991 5.522 0.661 1.029 S2 C7 #6 C12 18 37 37 0 119.633 113.991 5.642 0.690 1.029 C8 C7 #6 C12 37 37 37 0 120.829 119.977 0.852 0.011 0.669 C7 C8 #7 C9 37 37 37 0 119.352 119.977 -0.625 0.006 0.669 C7 C8 #7 H10 37 37 5 0 121.619 120.571 1.048 0.013 0.563 C9 C8 #7 H10 37 37 5 0 119.022 120.571 -1.549 0.030 0.563 C8 C9 #8 C10 37 37 37 0 120.071 119.977 0.094 0.000 0.669 C8 C9 #8 H11 37 37 5 0 120.248 120.571 -0.323 0.001 0.563 C10 C9 #8 H11 37 37 5 0 119.675 120.571 -0.896 0.010 0.563 C9 C10 #9 C11 37 37 37 0 120.308 119.977 0.331 0.002 0.669 C9 C10 #9 H12 37 37 5 0 119.829 120.571 -0.742 0.007 0.563 C11 C10 #9 H12 37 37 5 0 119.856 120.571 -0.715 0.006 0.563 C10 C11 #10 C12 37 37 37 0 120.071 119.977 0.094 0.000 0.669 C10 C11 #10 H13 37 37 5 0 119.639 120.571 -0.932 0.011 0.563 C12 C11 #10 H13 37 37 5 0 120.284 120.571 -0.287 0.001 0.563 C7 C12 #11 C11 37 37 37 0 119.350 119.977 -0.627 0.006 0.669 C7 C12 #11 H14 37 37 5 0 121.587 120.571 1.016 0.013 0.563 C11 C12 #11 H14 37 37 5 0 119.057 120.571 -1.514 0.029 0.563 TOTAL ANGLE STRAIN ENERGY = 7.8200 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O4 S2 #1 O5 32 18 32 0 122.368 1.444 -0.007 -0.010 0.404 O5 S2 #1 O4 32 18 32 0 122.368 1.444 0.000 -0.001 0.404 O4 S2 #1 N1 32 18 43 0 104.404 -4.144 -0.007 0.029 0.384 N1 S2 #1 O4 43 18 32 0 104.404 -4.144 0.035 -0.101 0.281 O4 S2 #1 C7 32 18 37 0 111.301 6.021 -0.007 -0.032 0.300 C7 S2 #1 O4 37 18 32 0 111.301 6.021 -0.012 -0.055 0.300 O5 S2 #1 N1 32 18 43 0 103.318 -5.230 0.000 0.002 0.384 N1 S2 #1 O5 43 18 32 0 103.318 -5.230 0.035 -0.128 0.281 O5 S2 #1 C7 32 18 37 0 110.866 5.586 0.000 -0.002 0.300 C7 S2 #1 O5 37 18 32 0 110.866 5.586 -0.012 -0.051 0.300 N1 S2 #1 C7 43 18 37 0 101.920 2.720 0.035 0.071 0.300 C7 S2 #1 N1 37 18 43 0 101.920 2.720 -0.012 -0.025 0.300 S2 N1 #4 N2 18 43 34 0 112.015 0.668 0.035 0.029 0.500 N2 N1 #4 S2 34 43 18 0 112.015 0.668 0.060 0.030 0.300 S2 N1 #4 H1 18 43 28 0 107.053 -9.828 0.035 -0.300 0.350 H1 N1 #4 S2 28 43 18 0 107.053 -9.828 0.007 -0.009 0.050 N2 N1 #4 H1 34 43 28 0 113.616 3.616 0.060 0.163 0.300 H1 N1 #4 N2 28 43 34 0 113.616 3.616 0.007 0.006 0.100 N1 N2 #5 H2 43 34 36 0 111.563 3.563 0.060 0.160 0.300 H2 N2 #5 N1 36 34 43 0 111.563 3.563 0.007 0.006 0.100 N1 N2 #5 H3 43 34 36 0 108.312 0.312 0.060 0.014 0.300 H3 N2 #5 N1 36 34 43 0 108.312 0.312 0.016 0.001 0.100 N1 N2 #5 H4 43 34 36 0 111.906 3.906 0.060 0.176 0.300 H4 N2 #5 N1 36 34 43 0 111.906 3.906 0.003 0.003 0.100 H2 N2 #5 H3 36 34 36 0 105.734 -2.053 0.007 -0.003 0.087 H3 N2 #5 H2 36 34 36 0 105.734 -2.053 0.016 -0.007 0.087 H2 N2 #5 H4 36 34 36 0 110.602 2.815 0.007 0.004 0.087 H4 N2 #5 H2 36 34 36 0 110.602 2.815 0.003 0.002 0.087 H3 N2 #5 H4 36 34 36 0 108.458 0.671 0.016 0.002 0.087 H4 N2 #5 H3 36 34 36 0 108.458 0.671 0.003 0.000 0.087 S2 C7 #6 C8 18 37 37 0 119.513 5.522 -0.012 -0.084 0.500 C8 C7 #6 S2 37 37 18 0 119.513 5.522 0.024 0.101 0.300 S2 C7 #6 C12 18 37 37 0 119.633 5.642 -0.012 -0.086 0.500 C12 C7 #6 S2 37 37 18 0 119.633 5.642 0.024 0.103 0.300 C8 C7 #6 C12 37 37 37 0 120.829 0.852 0.024 -0.021 -0.411 C12 C7 #6 C8 37 37 37 0 120.829 0.852 0.024 -0.021 -0.411 C7 C8 #7 C9 37 37 37 0 119.352 -0.625 0.024 0.016 -0.411 C9 C8 #7 C7 37 37 37 0 119.352 -0.625 0.021 0.013 -0.411 C7 C8 #7 H10 37 37 5 0 121.619 1.048 0.024 0.016 0.250 H10 C8 #7 C7 5 37 37 0 121.619 1.048 0.004 0.003 0.279 C9 C8 #7 H10 37 37 5 0 119.022 -1.549 0.021 -0.020 0.250 H10 C8 #7 C9 5 37 37 0 119.022 -1.549 0.004 -0.005 0.279 C8 C9 #8 C10 37 37 37 0 120.071 0.094 0.021 -0.002 -0.411 C10 C9 #8 C8 37 37 37 0 120.071 0.094 0.022 -0.002 -0.411 C8 C9 #8 H11 37 37 5 0 120.248 -0.323 0.021 -0.004 0.250 H11 C9 #8 C8 5 37 37 0 120.248 -0.323 0.005 -0.001 0.279 C10 C9 #8 H11 37 37 5 0 119.675 -0.896 0.022 -0.012 0.250 H11 C9 #8 C10 5 37 37 0 119.675 -0.896 0.005 -0.003 0.279 C9 C10 #9 C11 37 37 37 0 120.308 0.331 0.022 -0.007 -0.411 C11 C10 #9 C9 37 37 37 0 120.308 0.331 0.022 -0.007 -0.411 C9 C10 #9 H12 37 37 5 0 119.829 -0.742 0.022 -0.010 0.250 H12 C10 #9 C9 5 37 37 0 119.829 -0.742 0.005 -0.003 0.279 C11 C10 #9 H12 37 37 5 0 119.856 -0.715 0.022 -0.010 0.250 H12 C10 #9 C11 5 37 37 0 119.856 -0.715 0.005 -0.002 0.279 C10 C11 #10 C12 37 37 37 0 120.071 0.094 0.022 -0.002 -0.411 C12 C11 #10 C10 37 37 37 0 120.071 0.094 0.021 -0.002 -0.411 C10 C11 #10 H13 37 37 5 0 119.639 -0.932 0.022 -0.013 0.250 H13 C11 #10 C10 5 37 37 0 119.639 -0.932 0.005 -0.003 0.279 C12 C11 #10 H13 37 37 5 0 120.284 -0.287 0.021 -0.004 0.250 H13 C11 #10 C12 5 37 37 0 120.284 -0.287 0.005 -0.001 0.279 C7 C12 #11 C11 37 37 37 0 119.350 -0.627 0.024 0.016 -0.411 C11 C12 #11 C7 37 37 37 0 119.350 -0.627 0.021 0.013 -0.411 C7 C12 #11 H14 37 37 5 0 121.587 1.016 0.024 0.015 0.250 H14 C12 #11 C7 5 37 37 0 121.587 1.016 0.004 0.003 0.279 C11 C12 #11 H14 37 37 5 0 119.057 -1.514 0.021 -0.020 0.250 H14 C12 #11 C11 5 37 37 0 119.057 -1.514 0.004 -0.004 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0755 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 N1 N2 H1 #12 18 43 34 28 51.398 0.000 0.000 S2 N1 H1 N2 #5 18 43 28 34 -49.273 0.000 0.000 N2 N1 H1 S2 #1 34 43 28 18 52.254 0.000 0.000 S2 C7 C8 C12 #11 18 37 37 37 1.576 0.002 0.035 S2 C7 C12 C8 #7 18 37 37 37 -1.578 0.002 0.035 C8 C7 C12 S2 #1 37 37 37 18 1.597 0.002 0.035 C7 C8 C9 H10 #16 37 37 37 5 -0.809 0.000 0.015 C7 C8 H10 C9 #8 37 37 5 37 0.828 0.000 0.015 C9 C8 H10 C7 #6 37 37 5 37 -0.806 0.000 0.015 C8 C9 C10 H11 #17 37 37 37 5 -0.737 0.000 0.015 C8 C9 H11 C10 #9 37 37 5 37 0.739 0.000 0.015 C10 C9 H11 C8 #7 37 37 5 37 -0.735 0.000 0.015 C9 C10 C11 H12 #18 37 37 37 5 -0.870 0.000 0.015 C9 C10 H12 C11 #10 37 37 5 37 0.866 0.000 0.015 C11 C10 H12 C9 #8 37 37 5 37 -0.866 0.000 0.015 C10 C11 C12 H13 #19 37 37 37 5 -0.700 0.000 0.015 C10 C11 H13 C12 #11 37 37 5 37 0.697 0.000 0.015 C12 C11 H13 C10 #9 37 37 5 37 -0.701 0.000 0.015 C7 C12 C11 H14 #20 37 37 37 5 0.713 0.000 0.015 C7 C12 H14 C11 #10 37 37 5 37 -0.729 0.000 0.015 C11 C12 H14 C7 #6 37 37 5 37 0.711 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0087 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S2 N1 #4 N2 #5 H2 18 43 34 36 0 -73.612 0.030 0.000 0.000 0.250 S2 N1 #4 N2 #5 H3 18 43 34 36 0 42.360 0.050 0.000 0.000 0.250 S2 N1 #4 N2 #5 H4 18 43 34 36 0 161.868 0.052 0.000 0.000 0.250 S2 C7 #6 C8 #7 C9 18 37 37 37 0 -179.662 0.000 0.000 7.000 0.000 S2 C7 #6 C8 #7 H10 18 37 37 5 0 -0.611 0.001 0.000 7.000 0.000 S2 C7 #6 C12 #11 C11 18 37 37 37 0 179.653 0.000 0.000 7.000 0.000 S2 C7 #6 C12 #11 H14 18 37 37 5 0 0.490 0.001 0.000 7.000 0.000 O4 S2 #1 N1 #4 N2 32 18 43 34 0 99.779 0.261 0.000 0.000 0.350 O4 S2 #1 N1 #4 H1 32 18 43 28 0 -25.392 0.565 0.528 0.342 0.000 O4 S2 #1 C7 #6 C8 32 18 37 37 0 17.425 -0.747 -0.173 -0.965 -0.610 O4 S2 #1 C7 #6 C12 32 18 37 37 0 -160.762 -0.252 -0.173 -0.965 -0.610 O5 S2 #1 N1 #4 N2 32 18 43 34 0 -29.182 0.182 0.000 0.000 0.350 O5 S2 #1 N1 #4 H1 32 18 43 28 0 -154.353 0.090 0.528 0.342 0.000 O5 S2 #1 C7 #6 C8 32 18 37 37 0 157.204 -0.344 -0.173 -0.965 -0.610 O5 S2 #1 C7 #6 C12 32 18 37 37 0 -20.983 -0.735 -0.173 -0.965 -0.610 N1 S2 #1 C7 #6 C8 43 18 37 37 0 -93.380 -1.846 0.228 -1.741 -0.371 N1 S2 #1 C7 #6 C12 43 18 37 37 0 88.434 -1.793 0.228 -1.741 -0.371 N2 N1 #4 S2 #1 C7 34 43 18 37 0 -144.274 0.227 0.000 0.000 0.350 C7 S2 #1 N1 #4 H1 37 18 43 28 0 90.555 -3.707 -2.014 -1.646 -2.068 C7 C8 #7 C9 #8 C10 37 37 37 37 0 0.529 0.001 0.000 7.000 0.000 C7 C8 #7 C9 #8 H11 37 37 37 5 0 179.675 0.000 0.000 7.000 0.000 C7 C12 #11 C11 #10 C10 37 37 37 37 0 -0.517 0.001 0.000 7.000 0.000 C7 C12 #11 C11 #10 H13 37 37 37 5 0 -179.706 0.000 0.000 7.000 0.000 C8 C7 #6 C12 #11 C11 37 37 37 37 0 1.491 0.005 0.000 7.000 0.000 C8 C7 #6 C12 #11 H14 37 37 37 5 0 -177.672 0.012 0.000 7.000 0.000 C8 C9 #8 C10 #9 C11 37 37 37 37 0 0.429 0.000 0.000 7.000 0.000 C8 C9 #8 C10 #9 H12 37 37 37 5 0 179.426 0.001 0.000 7.000 0.000 C9 C8 #7 C7 #6 C12 37 37 37 37 0 -1.497 0.005 0.000 7.000 0.000 C9 C10 #9 C11 #10 C12 37 37 37 37 0 -0.435 0.000 0.000 7.000 0.000 C9 C10 #9 C11 #10 H13 37 37 37 5 0 178.760 0.003 0.000 7.000 0.000 C10 C9 #8 C8 #7 H10 37 37 37 5 0 -178.546 0.005 0.000 7.000 0.000 C10 C11 #10 C12 #11 H14 37 37 37 5 0 178.668 0.004 0.000 7.000 0.000 C11 C10 #9 C9 #8 H11 37 37 37 5 0 -178.723 0.003 0.000 7.000 0.000 C12 C7 #6 C8 #7 H10 37 37 37 5 0 177.553 0.013 0.000 7.000 0.000 C12 C11 #10 C10 #9 H12 37 37 37 5 0 -179.432 0.001 0.000 7.000 0.000 H1 N1 #4 N2 #5 H2 28 43 34 36 0 47.857 0.024 0.000 0.000 0.250 H1 N1 #4 N2 #5 H3 28 43 34 36 0 163.829 0.042 0.000 0.000 0.250 H1 N1 #4 N2 #5 H4 28 43 34 36 0 -76.664 0.045 0.000 0.000 0.250 H10 C8 #7 C9 #8 H11 5 37 37 5 0 0.600 0.001 0.000 7.000 0.000 H11 C9 #8 C10 #9 H12 5 37 37 5 0 0.275 0.000 0.000 7.000 0.000 H12 C10 #9 C11 #10 H13 5 37 37 5 0 -0.237 0.000 0.000 7.000 0.000 H13 C11 #10 C12 #11 H14 5 37 37 5 0 -0.522 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -7.7987 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 78.236 16.076 32.341 -16.266 70.016 -7.855 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #5 O4 #2 3.349 0.001 0.311 -0.311 24.530 3.767 0.072 N2 #5 O5 #3 2.698 1.978 3.226 -1.248 30.342 3.767 0.072 C7 #6 N2 #5 3.908 -0.064 0.108 -0.173 0.292 4.055 0.068 C8 #7 O4 #2 2.999 0.867 1.640 -0.773 7.965 3.955 0.064 C8 #7 O5 #3 3.890 -0.064 0.079 -0.143 6.163 3.955 0.064 C8 #7 N1 #4 3.538 0.036 0.366 -0.330 4.092 4.055 0.068 C9 #8 S2 #1 4.028 -0.132 0.167 -0.299 -13.255 4.100 0.133 C9 #8 O4 #2 4.384 -0.049 0.017 -0.065 7.302 3.955 0.064 C10 #9 S2 #1 4.537 -0.101 0.036 -0.137 -15.713 4.100 0.133 C10 #9 C7 #6 2.779 4.177 6.096 -1.918 0.119 4.193 0.068 C11 #10 S2 #1 4.029 -0.132 0.167 -0.299 -13.251 4.100 0.133 C11 #10 O5 #3 4.387 -0.048 0.017 -0.065 7.298 3.955 0.064 C11 #10 N1 #4 4.686 -0.042 0.010 -0.052 4.133 4.055 0.068 C11 #10 C8 #7 2.799 3.907 5.743 -1.836 1.967 4.193 0.068 C12 #11 O4 #2 3.900 -0.064 0.077 -0.141 6.147 3.955 0.064 C12 #11 O5 #3 3.005 0.841 1.603 -0.762 7.948 3.955 0.064 C12 #11 N1 #4 3.489 0.070 0.432 -0.361 4.149 4.055 0.068 C12 #11 N2 #5 4.445 -0.054 0.021 -0.074 5.707 4.055 0.068 C12 #11 C9 #8 2.799 3.907 5.742 -1.836 1.967 4.193 0.068 H1 #12 O4 #2 2.496 -0.019 0.019 -0.037 -26.709 2.494 0.019 H1 #12 C7 #6 3.128 -0.018 0.090 -0.108 -0.296 3.403 0.031 H1 #12 C8 #7 3.555 -0.029 0.018 -0.047 -5.803 3.403 0.031 H2 #13 S2 #1 2.940 0.000 0.279 -0.279 54.242 3.305 0.065 H2 #13 H1 #12 2.338 -0.003 0.086 -0.089 19.712 2.614 0.022 H3 #14 S2 #1 2.637 0.404 0.968 -0.563 60.349 3.305 0.065 H3 #14 O5 #3 2.153 0.017 0.114 -0.097 -44.083 2.494 0.019 H4 #15 S2 #1 3.531 -0.057 0.028 -0.084 45.284 3.305 0.065 H4 #15 H1 #12 2.506 -0.020 0.037 -0.057 18.417 2.614 0.022 H10 #16 S2 #1 2.898 0.354 0.833 -0.478 18.335 3.643 0.054 H10 #16 O4 #2 2.631 0.301 0.643 -0.342 -12.077 3.368 0.034 H10 #16 N1 #4 3.647 -0.029 0.022 -0.051 -5.295 3.563 0.030 H10 #16 C10 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H10 #16 C11 #10 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H10 #16 C12 #11 3.426 -0.008 0.088 -0.095 -1.612 3.793 0.025 H11 #17 C7 #6 3.402 -0.005 0.095 -0.100 -0.097 3.793 0.025 H11 #17 C11 #10 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H11 #17 C12 #11 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H11 #17 H10 #16 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H12 #18 C7 #6 3.868 -0.024 0.019 -0.043 -0.114 3.793 0.025 H12 #18 C8 #7 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #18 C12 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #18 H11 #17 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H13 #19 C7 #6 3.402 -0.005 0.095 -0.100 -0.097 3.793 0.025 H13 #19 C8 #7 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H13 #19 C9 #8 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H13 #19 H12 #18 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H14 #20 S2 #1 2.900 0.350 0.827 -0.476 18.323 3.643 0.054 H14 #20 O5 #3 2.647 0.274 0.602 -0.329 -12.004 3.368 0.034 H14 #20 N1 #4 3.559 -0.030 0.030 -0.060 -5.424 3.563 0.030 H14 #20 C8 #7 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025 H14 #20 C9 #8 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H14 #20 C10 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H14 #20 H13 #19 2.472 0.058 0.201 -0.142 2.222 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ALPHA-HYDROXYCYCLOHEXYLPHOSPHONIC ACID DICHLOROANHYDRIDE (A 981051417 New Structure Name/Conformational Index: JELKUG RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL P1 #3 PO O1 #4 OP O2 #5 OR C1 #6 CR C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 CR C6 #11 CR H1 #12 HOR H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HC H10 #21 HC H11 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 P1 #3 25 O1 #4 32 O2 #5 6 C1 #6 1 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 1 C6 #11 1 H1 #12 21 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 5 H10 #21 5 H11 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 P1 #3 0.000 O1 #4 0.000 O2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.316 CL2 #2 -0.316 P1 #3 1.332 O1 #4 -0.700 O2 #5 -0.680 C1 #6 0.280 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.400 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 H10 #21 0.000 H11 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 73.20362 Bond Stretching 1.48966 Angle Bending 8.69629 Out-of-Plane Bending 0.00000 Stretch-Bend -0.02013 Bond Torsion Rotatable Bonds 0.69366 Ring Bonds -4.24926 Total Torsion -3.55559 Nonbonded vdW Repulsion 27.86056 vdW Attraction -20.40445 Net vdW 7.45611 Electrostatic 59.13728 RMS gradient = 2.15E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 P1 #3 12 25 0 2.003 2.023 -0.020 0.090 3.063 CL2 #2 P1 #3 12 25 0 2.009 2.023 -0.014 0.046 3.063 P1 #3 O1 #4 25 32 0 1.502 1.510 -0.008 0.037 8.296 P1 #3 C1 #6 25 1 0 1.831 1.810 0.021 0.090 2.980 O2 #5 C1 #6 6 1 0 1.444 1.418 0.026 0.238 5.047 O2 #5 H1 #12 6 21 0 0.976 0.972 0.004 0.008 7.794 C1 #6 C2 #7 1 1 0 1.540 1.508 0.032 0.293 4.258 C1 #6 C6 #11 1 1 0 1.538 1.508 0.030 0.262 4.258 C2 #7 C3 #8 1 1 0 1.528 1.508 0.020 0.114 4.258 C2 #7 H2 #13 1 5 0 1.097 1.093 0.004 0.005 4.766 C2 #7 H3 #14 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #8 C4 #9 1 1 0 1.524 1.508 0.016 0.075 4.258 C3 #8 H4 #15 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #8 H5 #16 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #9 C5 #10 1 1 0 1.524 1.508 0.016 0.075 4.258 C4 #9 H6 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #9 H7 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #10 C6 #11 1 1 0 1.528 1.508 0.020 0.120 4.258 C5 #10 H8 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #10 H9 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #11 H10 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #11 H11 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 TOTAL BOND STRAIN ENERGY = 1.4897 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 P1 #3 CL2 12 25 12 0 103.611 99.224 4.387 0.533 1.303 CL1 P1 #3 O1 12 25 32 0 111.991 106.320 5.671 0.884 1.305 CL1 P1 #3 C1 12 25 1 0 108.231 98.890 9.341 2.110 1.180 CL2 P1 #3 O1 12 25 32 0 111.261 106.320 4.941 0.674 1.305 CL2 P1 #3 C1 12 25 1 0 105.720 98.890 6.830 1.149 1.180 O1 P1 #3 C1 32 25 1 0 115.211 107.891 7.320 1.322 1.186 C1 O2 #5 H1 1 6 21 0 108.712 106.503 2.209 0.084 0.793 P1 C1 #6 O2 25 1 6 0 108.552 103.598 4.954 0.608 1.171 P1 C1 #6 C2 25 1 1 0 111.006 112.356 -1.350 0.032 0.803 P1 C1 #6 C6 25 1 1 0 110.922 112.356 -1.434 0.037 0.803 O2 C1 #6 C2 6 1 1 0 108.502 108.133 0.369 0.003 0.992 O2 C1 #6 C6 6 1 1 0 107.630 108.133 -0.503 0.006 0.992 C2 C1 #6 C6 1 1 1 0 110.121 109.608 0.513 0.005 0.851 C1 C2 #7 C3 1 1 1 0 112.875 109.608 3.267 0.195 0.851 C1 C2 #7 H2 1 1 5 0 109.408 110.549 -1.141 0.018 0.636 C1 C2 #7 H3 1 1 5 0 110.110 110.549 -0.439 0.003 0.636 C3 C2 #7 H2 1 1 5 0 109.312 110.549 -1.237 0.022 0.636 C3 C2 #7 H3 1 1 5 0 108.217 110.549 -2.332 0.077 0.636 H2 C2 #7 H3 5 1 5 0 106.724 108.836 -2.112 0.051 0.516 C2 C3 #8 C4 1 1 1 0 111.546 109.608 1.938 0.069 0.851 C2 C3 #8 H4 1 1 5 0 109.740 110.549 -0.809 0.009 0.636 C2 C3 #8 H5 1 1 5 0 109.516 110.549 -1.033 0.015 0.636 C4 C3 #8 H4 1 1 5 0 109.575 110.549 -0.974 0.013 0.636 C4 C3 #8 H5 1 1 5 0 109.569 110.549 -0.980 0.013 0.636 H4 C3 #8 H5 5 1 5 0 106.777 108.836 -2.059 0.049 0.516 C3 C4 #9 C5 1 1 1 0 111.422 109.608 1.814 0.061 0.851 C3 C4 #9 H6 1 1 5 0 109.471 110.549 -1.078 0.016 0.636 C3 C4 #9 H7 1 1 5 0 109.718 110.549 -0.831 0.010 0.636 C5 C4 #9 H6 1 1 5 0 109.463 110.549 -1.086 0.017 0.636 C5 C4 #9 H7 1 1 5 0 109.713 110.549 -0.836 0.010 0.636 H6 C4 #9 H7 5 1 5 0 106.946 108.836 -1.890 0.041 0.516 C4 C5 #10 C6 1 1 1 0 111.672 109.608 2.064 0.078 0.851 C4 C5 #10 H8 1 1 5 0 109.576 110.549 -0.973 0.013 0.636 C4 C5 #10 H9 1 1 5 0 109.512 110.549 -1.037 0.015 0.636 C6 C5 #10 H8 1 1 5 0 109.507 110.549 -1.042 0.015 0.636 C6 C5 #10 H9 1 1 5 0 109.703 110.549 -0.846 0.010 0.636 H8 C5 #10 H9 5 1 5 0 106.746 108.836 -2.090 0.050 0.516 C1 C6 #11 C5 1 1 1 0 112.957 109.608 3.349 0.204 0.851 C1 C6 #11 H10 1 1 5 0 110.015 110.549 -0.534 0.004 0.636 C1 C6 #11 H11 1 1 5 0 109.415 110.549 -1.134 0.018 0.636 C5 C6 #11 H10 1 1 5 0 108.045 110.549 -2.504 0.089 0.636 C5 C6 #11 H11 1 1 5 0 109.374 110.549 -1.175 0.019 0.636 H10 C6 #11 H11 5 1 5 0 106.843 108.836 -1.993 0.046 0.516 TOTAL ANGLE STRAIN ENERGY = 8.6963 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 P1 #3 CL2 12 25 12 0 103.611 4.387 -0.020 -0.055 0.250 CL2 P1 #3 CL1 12 25 12 0 103.611 4.387 -0.014 -0.039 0.250 CL1 P1 #3 O1 12 25 32 0 111.991 5.671 -0.020 -0.071 0.250 O1 P1 #3 CL1 32 25 12 0 111.991 5.671 -0.008 -0.028 0.250 CL1 P1 #3 C1 12 25 1 0 108.231 9.341 -0.020 -0.116 0.250 C1 P1 #3 CL1 1 25 12 0 108.231 9.341 0.021 0.123 0.250 CL2 P1 #3 O1 12 25 32 0 111.261 4.941 -0.014 -0.044 0.250 O1 P1 #3 CL2 32 25 12 0 111.261 4.941 -0.008 -0.024 0.250 CL2 P1 #3 C1 12 25 1 0 105.720 6.830 -0.014 -0.061 0.250 C1 P1 #3 CL2 1 25 12 0 105.720 6.830 0.021 0.090 0.250 O1 P1 #3 C1 32 25 1 0 115.211 7.320 -0.008 -0.043 0.300 C1 P1 #3 O1 1 25 32 0 115.211 7.320 0.021 0.115 0.300 C1 O2 #5 H1 1 6 21 0 108.712 2.209 0.026 0.037 0.256 H1 O2 #5 C1 21 6 1 0 108.712 2.209 0.004 0.003 0.143 P1 C1 #6 O2 25 1 6 0 108.552 4.954 0.021 0.130 0.500 O2 C1 #6 P1 6 1 25 0 108.552 4.954 0.026 0.098 0.300 P1 C1 #6 C2 25 1 1 0 111.006 -1.350 0.021 -0.035 0.500 C2 C1 #6 P1 1 1 25 0 111.006 -1.350 0.032 -0.032 0.300 P1 C1 #6 C6 25 1 1 0 110.922 -1.434 0.021 -0.038 0.500 C6 C1 #6 P1 1 1 25 0 110.922 -1.434 0.030 -0.033 0.300 O2 C1 #6 C2 6 1 1 0 108.502 0.369 0.026 0.010 0.417 C2 C1 #6 O2 1 1 6 0 108.502 0.369 0.032 0.005 0.173 O2 C1 #6 C6 6 1 1 0 107.630 -0.503 0.026 -0.014 0.417 C6 C1 #6 O2 1 1 6 0 107.630 -0.503 0.030 -0.007 0.173 C2 C1 #6 C6 1 1 1 0 110.121 0.513 0.032 0.008 0.206 C6 C1 #6 C2 1 1 1 0 110.121 0.513 0.030 0.008 0.206 C1 C2 #7 C3 1 1 1 0 112.875 3.267 0.032 0.054 0.206 C3 C2 #7 C1 1 1 1 0 112.875 3.267 0.020 0.033 0.206 C1 C2 #7 H2 1 1 5 0 109.408 -1.141 0.032 -0.021 0.227 H2 C2 #7 C1 5 1 1 0 109.408 -1.141 0.004 -0.001 0.070 C1 C2 #7 H3 1 1 5 0 110.110 -0.439 0.032 -0.008 0.227 H3 C2 #7 C1 5 1 1 0 110.110 -0.439 0.003 0.000 0.070 C3 C2 #7 H2 1 1 5 0 109.312 -1.237 0.020 -0.014 0.227 H2 C2 #7 C3 5 1 1 0 109.312 -1.237 0.004 -0.001 0.070 C3 C2 #7 H3 1 1 5 0 108.217 -2.332 0.020 -0.026 0.227 H3 C2 #7 C3 5 1 1 0 108.217 -2.332 0.003 -0.001 0.070 H2 C2 #7 H3 5 1 5 0 106.724 -2.112 0.004 -0.002 0.115 H3 C2 #7 H2 5 1 5 0 106.724 -2.112 0.003 -0.002 0.115 C2 C3 #8 C4 1 1 1 0 111.546 1.938 0.020 0.020 0.206 C4 C3 #8 C2 1 1 1 0 111.546 1.938 0.016 0.016 0.206 C2 C3 #8 H4 1 1 5 0 109.740 -0.809 0.020 -0.009 0.227 H4 C3 #8 C2 5 1 1 0 109.740 -0.809 0.004 -0.001 0.070 C2 C3 #8 H5 1 1 5 0 109.516 -1.033 0.020 -0.012 0.227 H5 C3 #8 C2 5 1 1 0 109.516 -1.033 0.003 -0.001 0.070 C4 C3 #8 H4 1 1 5 0 109.575 -0.974 0.016 -0.009 0.227 H4 C3 #8 C4 5 1 1 0 109.575 -0.974 0.004 -0.001 0.070 C4 C3 #8 H5 1 1 5 0 109.569 -0.980 0.016 -0.009 0.227 H5 C3 #8 C4 5 1 1 0 109.569 -0.980 0.003 -0.001 0.070 H4 C3 #8 H5 5 1 5 0 106.777 -2.059 0.004 -0.002 0.115 H5 C3 #8 H4 5 1 5 0 106.777 -2.059 0.003 -0.002 0.115 C3 C4 #9 C5 1 1 1 0 111.422 1.814 0.016 0.015 0.206 C5 C4 #9 C3 1 1 1 0 111.422 1.814 0.016 0.015 0.206 C3 C4 #9 H6 1 1 5 0 109.471 -1.078 0.016 -0.010 0.227 H6 C4 #9 C3 5 1 1 0 109.471 -1.078 0.004 -0.001 0.070 C3 C4 #9 H7 1 1 5 0 109.718 -0.831 0.016 -0.008 0.227 H7 C4 #9 C3 5 1 1 0 109.718 -0.831 0.003 0.000 0.070 C5 C4 #9 H6 1 1 5 0 109.463 -1.086 0.016 -0.010 0.227 H6 C4 #9 C5 5 1 1 0 109.463 -1.086 0.004 -0.001 0.070 C5 C4 #9 H7 1 1 5 0 109.713 -0.836 0.016 -0.008 0.227 H7 C4 #9 C5 5 1 1 0 109.713 -0.836 0.003 0.000 0.070 H6 C4 #9 H7 5 1 5 0 106.946 -1.890 0.004 -0.002 0.115 H7 C4 #9 H6 5 1 5 0 106.946 -1.890 0.003 -0.002 0.115 C4 C5 #10 C6 1 1 1 0 111.672 2.064 0.016 0.017 0.206 C6 C5 #10 C4 1 1 1 0 111.672 2.064 0.020 0.022 0.206 C4 C5 #10 H8 1 1 5 0 109.576 -0.973 0.016 -0.009 0.227 H8 C5 #10 C4 5 1 1 0 109.576 -0.973 0.003 0.000 0.070 C4 C5 #10 H9 1 1 5 0 109.512 -1.037 0.016 -0.009 0.227 H9 C5 #10 C4 5 1 1 0 109.512 -1.037 0.004 -0.001 0.070 C6 C5 #10 H8 1 1 5 0 109.507 -1.042 0.020 -0.012 0.227 H8 C5 #10 C6 5 1 1 0 109.507 -1.042 0.003 -0.001 0.070 C6 C5 #10 H9 1 1 5 0 109.703 -0.846 0.020 -0.010 0.227 H9 C5 #10 C6 5 1 1 0 109.703 -0.846 0.004 -0.001 0.070 H8 C5 #10 H9 5 1 5 0 106.746 -2.090 0.003 -0.002 0.115 H9 C5 #10 H8 5 1 5 0 106.746 -2.090 0.004 -0.002 0.115 C1 C6 #11 C5 1 1 1 0 112.957 3.349 0.030 0.052 0.206 C5 C6 #11 C1 1 1 1 0 112.957 3.349 0.020 0.035 0.206 C1 C6 #11 H10 1 1 5 0 110.015 -0.534 0.030 -0.009 0.227 H10 C6 #11 C1 5 1 1 0 110.015 -0.534 0.003 0.000 0.070 C1 C6 #11 H11 1 1 5 0 109.415 -1.134 0.030 -0.019 0.227 H11 C6 #11 C1 5 1 1 0 109.415 -1.134 0.004 -0.001 0.070 C5 C6 #11 H10 1 1 5 0 108.045 -2.504 0.020 -0.029 0.227 H10 C6 #11 C5 5 1 1 0 108.045 -2.504 0.003 -0.001 0.070 C5 C6 #11 H11 1 1 5 0 109.374 -1.175 0.020 -0.014 0.227 H11 C6 #11 C5 5 1 1 0 109.374 -1.175 0.004 -0.001 0.070 H10 C6 #11 H11 5 1 5 0 106.843 -1.993 0.003 -0.002 0.115 H11 C6 #11 H10 5 1 5 0 106.843 -1.993 0.004 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0201 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 P1 #3 C1 #6 O2 12 25 1 6 0 58.220 0.001 0.000 0.000 0.300 CL1 P1 #3 C1 #6 C2 12 25 1 1 0 177.392 0.001 0.000 0.000 0.300 CL1 P1 #3 C1 #6 C6 12 25 1 1 0 -59.836 0.000 0.000 0.000 0.300 CL2 P1 #3 C1 #6 O2 12 25 1 6 0 -52.274 0.012 0.000 0.000 0.300 CL2 P1 #3 C1 #6 C2 12 25 1 1 0 66.898 0.010 0.000 0.000 0.300 CL2 P1 #3 C1 #6 C6 12 25 1 1 0 -170.330 0.019 0.000 0.000 0.300 P1 C1 #6 O2 #5 H1 25 1 6 21 0 65.333 0.004 0.000 0.000 0.200 P1 C1 #6 C2 #7 C3 25 1 1 1 0 175.876 0.003 0.000 0.000 0.300 P1 C1 #6 C2 #7 H2 25 1 1 5 0 53.924 0.007 0.000 0.000 0.295 P1 C1 #6 C2 #7 H3 25 1 1 5 0 -63.071 0.002 0.000 0.000 0.295 P1 C1 #6 C6 #11 C5 25 1 1 1 0 -175.706 0.004 0.000 0.000 0.300 P1 C1 #6 C6 #11 H10 25 1 1 5 0 63.475 0.002 0.000 0.000 0.295 P1 C1 #6 C6 #11 H11 25 1 1 5 0 -53.613 0.008 0.000 0.000 0.295 O1 P1 #3 C1 #6 O2 32 25 1 6 0 -175.564 0.004 0.000 0.000 0.300 O1 P1 #3 C1 #6 C2 32 25 1 1 0 -56.392 0.202 0.000 0.288 0.218 O1 P1 #3 C1 #6 C6 32 25 1 1 0 66.380 0.248 0.000 0.288 0.218 O2 C1 #6 C2 #7 C3 6 1 1 1 0 -64.922 0.959 -0.688 1.757 0.477 O2 C1 #6 C2 #7 H2 6 1 1 5 0 173.126 0.022 -0.654 1.072 0.279 O2 C1 #6 C2 #7 H3 6 1 1 5 0 56.131 0.233 -0.654 1.072 0.279 O2 C1 #6 C6 #11 C5 6 1 1 1 0 65.681 0.984 -0.688 1.757 0.477 O2 C1 #6 C6 #11 H10 6 1 1 5 0 -55.139 0.212 -0.654 1.072 0.279 O2 C1 #6 C6 #11 H11 6 1 1 5 0 -172.226 0.028 -0.654 1.072 0.279 C1 C2 #7 C3 #8 C4 1 1 1 1 0 -54.607 0.540 0.103 0.681 0.332 C1 C2 #7 C3 #8 H4 1 1 1 5 0 67.019 -0.081 0.639 -0.630 0.264 C1 C2 #7 C3 #8 H5 1 1 1 5 0 -176.074 0.001 0.639 -0.630 0.264 C1 C6 #11 C5 #10 C4 1 1 1 1 0 54.221 0.537 0.103 0.681 0.332 C1 C6 #11 C5 #10 H8 1 1 1 5 0 175.773 0.001 0.639 -0.630 0.264 C1 C6 #11 C5 #10 H9 1 1 1 5 0 -67.384 -0.085 0.639 -0.630 0.264 C2 C1 #6 O2 #5 H1 1 1 6 21 0 -55.400 0.186 0.000 0.270 0.237 C2 C1 #6 C6 #11 C5 1 1 1 1 0 -52.422 0.524 0.103 0.681 0.332 C2 C1 #6 C6 #11 H10 1 1 1 5 0 -173.242 0.002 0.639 -0.630 0.264 C2 C1 #6 C6 #11 H11 1 1 1 5 0 69.670 -0.107 0.639 -0.630 0.264 C2 C3 #8 C4 #9 C5 1 1 1 1 0 54.809 0.542 0.103 0.681 0.332 C2 C3 #8 C4 #9 H6 1 1 1 5 0 -66.413 -0.074 0.639 -0.630 0.264 C2 C3 #8 C4 #9 H7 1 1 1 5 0 176.513 0.000 0.639 -0.630 0.264 C3 C2 #7 C1 #6 C6 1 1 1 1 0 52.642 0.525 0.103 0.681 0.332 C3 C4 #9 C5 #10 C6 1 1 1 1 0 -54.615 0.541 0.103 0.681 0.332 C3 C4 #9 C5 #10 H8 1 1 1 5 0 -176.127 0.001 0.639 -0.630 0.264 C3 C4 #9 C5 #10 H9 1 1 1 5 0 67.100 -0.082 0.639 -0.630 0.264 C4 C3 #8 C2 #7 H2 1 1 1 5 0 67.399 -0.085 0.639 -0.630 0.264 C4 C3 #8 C2 #7 H3 1 1 1 5 0 -176.730 0.000 0.639 -0.630 0.264 C4 C5 #10 C6 #11 H10 1 1 1 5 0 176.155 0.001 0.639 -0.630 0.264 C4 C5 #10 C6 #11 H11 1 1 1 5 0 -67.895 -0.090 0.639 -0.630 0.264 C5 C4 #9 C3 #8 H4 1 1 1 5 0 -66.913 -0.080 0.639 -0.630 0.264 C5 C4 #9 C3 #8 H5 1 1 1 5 0 176.244 0.001 0.639 -0.630 0.264 C6 C1 #6 O2 #5 H1 1 1 6 21 0 -174.542 0.007 0.000 0.270 0.237 C6 C1 #6 C2 #7 H2 1 1 1 5 0 -69.310 -0.104 0.639 -0.630 0.264 C6 C1 #6 C2 #7 H3 1 1 1 5 0 173.695 0.001 0.639 -0.630 0.264 C6 C5 #10 C4 #9 H6 1 1 1 5 0 66.612 -0.077 0.639 -0.630 0.264 C6 C5 #10 C4 #9 H7 1 1 1 5 0 -176.322 0.001 0.639 -0.630 0.264 H2 C2 #7 C3 #8 H4 5 1 1 5 0 -170.974 -0.015 0.284 -1.386 0.314 H2 C2 #7 C3 #8 H5 5 1 1 5 0 -54.068 -0.676 0.284 -1.386 0.314 H3 C2 #7 C3 #8 H4 5 1 1 5 0 -55.103 -0.704 0.284 -1.386 0.314 H3 C2 #7 C3 #8 H5 5 1 1 5 0 61.804 -0.867 0.284 -1.386 0.314 H4 C3 #8 C4 #9 H6 5 1 1 5 0 171.865 -0.012 0.284 -1.386 0.314 H4 C3 #8 C4 #9 H7 5 1 1 5 0 54.791 -0.696 0.284 -1.386 0.314 H5 C3 #8 C4 #9 H6 5 1 1 5 0 55.022 -0.702 0.284 -1.386 0.314 H5 C3 #8 C4 #9 H7 5 1 1 5 0 -62.051 -0.872 0.284 -1.386 0.314 H6 C4 #9 C5 #10 H8 5 1 1 5 0 -54.900 -0.699 0.284 -1.386 0.314 H6 C4 #9 C5 #10 H9 5 1 1 5 0 -171.673 -0.013 0.284 -1.386 0.314 H7 C4 #9 C5 #10 H8 5 1 1 5 0 62.166 -0.875 0.284 -1.386 0.314 H7 C4 #9 C5 #10 H9 5 1 1 5 0 -54.607 -0.691 0.284 -1.386 0.314 H8 C5 #10 C6 #11 H10 5 1 1 5 0 -62.293 -0.877 0.284 -1.386 0.314 H8 C5 #10 C6 #11 H11 5 1 1 5 0 53.658 -0.665 0.284 -1.386 0.314 H9 C5 #10 C6 #11 H10 5 1 1 5 0 54.550 -0.689 0.284 -1.386 0.314 H9 C5 #10 C6 #11 H11 5 1 1 5 0 170.500 -0.017 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -3.5556 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 67.287 7.456 27.861 -20.404 59.137 0.694 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #5 CL1 #1 3.356 0.093 0.756 -0.663 15.714 3.866 0.132 O2 #5 CL2 #2 3.226 0.337 1.191 -0.854 16.335 3.866 0.132 O2 #5 O1 #4 4.002 -0.056 0.018 -0.075 29.254 3.590 0.076 C2 #7 CL1 #1 4.495 -0.099 0.031 -0.130 0.000 4.017 0.136 C2 #7 CL2 #2 3.492 0.089 0.765 -0.677 0.000 4.017 0.136 C2 #7 O1 #4 3.300 0.044 0.387 -0.343 0.000 3.795 0.069 C3 #8 CL2 #2 4.886 -0.065 0.010 -0.075 0.000 4.017 0.136 C3 #8 P1 #3 4.182 -0.107 0.044 -0.150 0.000 3.842 0.131 C3 #8 O2 #5 2.990 0.468 1.080 -0.612 0.000 3.771 0.068 C4 #9 P1 #3 4.660 -0.063 0.010 -0.074 0.000 3.842 0.131 C4 #9 O2 #5 3.566 -0.058 0.137 -0.196 0.000 3.771 0.068 C4 #9 C1 #6 2.984 0.918 1.735 -0.817 0.000 3.938 0.068 C5 #10 CL1 #1 4.886 -0.065 0.010 -0.075 0.000 4.017 0.136 C5 #10 P1 #3 4.181 -0.107 0.044 -0.151 0.000 3.842 0.131 C5 #10 O2 #5 2.982 0.490 1.112 -0.623 0.000 3.771 0.068 C5 #10 C2 #7 2.947 1.085 1.971 -0.885 0.000 3.938 0.068 C6 #11 CL1 #1 3.461 0.132 0.849 -0.717 0.000 4.017 0.136 C6 #11 CL2 #2 4.453 -0.103 0.035 -0.138 0.000 4.017 0.136 C6 #11 O1 #4 3.386 -0.005 0.285 -0.290 0.000 3.795 0.069 C6 #11 C3 #8 2.948 1.081 1.964 -0.883 0.000 3.938 0.068 H1 #12 CL2 #2 2.728 -0.032 0.026 -0.058 -15.112 2.681 0.032 H1 #12 P1 #3 2.829 -0.003 0.281 -0.284 46.092 3.174 0.067 H1 #12 C2 #7 2.549 0.307 0.643 -0.336 0.000 3.276 0.033 H1 #12 C3 #8 3.238 -0.033 0.038 -0.071 0.000 3.276 0.033 H1 #12 C6 #11 3.262 -0.033 0.035 -0.068 0.000 3.276 0.033 H2 #13 CL2 #2 3.816 -0.051 0.037 -0.088 0.000 3.713 0.053 H2 #13 P1 #3 2.910 0.117 0.483 -0.366 0.000 3.449 0.061 H2 #13 O1 #4 2.884 0.042 0.232 -0.189 0.000 3.368 0.034 H2 #13 O2 #5 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035 H2 #13 C4 #9 2.821 0.233 0.506 -0.273 0.000 3.599 0.028 H2 #13 C5 #10 3.382 -0.023 0.062 -0.084 0.000 3.599 0.028 H2 #13 C6 #11 2.832 0.219 0.484 -0.265 0.000 3.599 0.028 H3 #14 CL2 #2 3.013 0.242 0.650 -0.408 0.000 3.713 0.053 H3 #14 P1 #3 3.001 0.037 0.337 -0.300 0.000 3.449 0.061 H3 #14 O1 #4 3.614 -0.030 0.014 -0.043 0.000 3.368 0.034 H3 #14 O2 #5 2.647 0.228 0.538 -0.310 0.000 3.325 0.035 H3 #14 C4 #9 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H3 #14 C6 #11 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H3 #14 H1 #12 2.346 0.046 0.177 -0.131 0.000 2.792 0.021 H4 #15 O2 #5 2.726 0.132 0.389 -0.256 0.000 3.325 0.035 H4 #15 C1 #6 2.858 0.189 0.439 -0.250 0.000 3.599 0.028 H4 #15 C5 #10 2.815 0.241 0.517 -0.276 0.000 3.599 0.028 H4 #15 C6 #11 3.376 -0.022 0.063 -0.085 0.000 3.599 0.028 H4 #15 H1 #12 2.870 -0.020 0.015 -0.035 0.000 2.792 0.021 H4 #15 H2 #13 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H4 #15 H3 #14 2.437 0.079 0.235 -0.156 0.000 2.970 0.022 H5 #16 C1 #6 3.495 -0.027 0.041 -0.068 0.000 3.599 0.028 H5 #16 C5 #10 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028 H5 #16 H2 #13 2.445 0.075 0.228 -0.153 0.000 2.970 0.022 H5 #16 H3 #14 2.477 0.056 0.196 -0.140 0.000 2.970 0.022 H6 #17 C1 #6 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028 H6 #17 C2 #7 2.814 0.242 0.519 -0.277 0.000 3.599 0.028 H6 #17 C6 #11 2.818 0.237 0.511 -0.274 0.000 3.599 0.028 H6 #17 H2 #13 2.669 -0.005 0.082 -0.087 0.000 2.970 0.022 H6 #17 H4 #15 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H6 #17 H5 #16 2.450 0.071 0.222 -0.151 0.000 2.970 0.022 H7 #18 C2 #7 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H7 #18 C6 #11 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H7 #18 H4 #15 2.453 0.070 0.219 -0.150 0.000 2.970 0.022 H7 #18 H5 #16 2.499 0.045 0.178 -0.133 0.000 2.970 0.022 H8 #19 C1 #6 3.495 -0.027 0.041 -0.068 0.000 3.599 0.028 H8 #19 C3 #8 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028 H8 #19 H6 #17 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H8 #19 H7 #18 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H9 #20 O2 #5 2.720 0.139 0.399 -0.260 0.000 3.325 0.035 H9 #20 C1 #6 2.861 0.185 0.434 -0.249 0.000 3.599 0.028 H9 #20 C2 #7 3.379 -0.023 0.062 -0.085 0.000 3.599 0.028 H9 #20 C3 #8 2.815 0.240 0.516 -0.276 0.000 3.599 0.028 H9 #20 H4 #15 2.669 -0.005 0.082 -0.086 0.000 2.970 0.022 H9 #20 H6 #17 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H9 #20 H7 #18 2.450 0.071 0.222 -0.150 0.000 2.970 0.022 H10 #21 CL1 #1 2.977 0.300 0.740 -0.440 0.000 3.713 0.053 H10 #21 P1 #3 3.000 0.038 0.338 -0.300 0.000 3.449 0.061 H10 #21 O2 #5 2.619 0.271 0.603 -0.332 0.000 3.325 0.035 H10 #21 C2 #7 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H10 #21 C4 #9 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H10 #21 H8 #19 2.478 0.055 0.195 -0.140 0.000 2.970 0.022 H10 #21 H9 #20 2.431 0.084 0.242 -0.158 0.000 2.970 0.022 H11 #22 CL1 #1 3.714 -0.053 0.052 -0.105 0.000 3.713 0.053 H11 #22 P1 #3 2.904 0.124 0.495 -0.371 0.000 3.449 0.061 H11 #22 O1 #4 2.986 0.002 0.153 -0.151 0.000 3.368 0.034 H11 #22 O2 #5 3.356 -0.035 0.031 -0.066 0.000 3.325 0.035 H11 #22 C2 #7 2.835 0.215 0.479 -0.264 0.000 3.599 0.028 H11 #22 C3 #8 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H11 #22 C4 #9 2.828 0.224 0.492 -0.268 0.000 3.599 0.028 H11 #22 H2 #13 2.706 -0.010 0.069 -0.079 0.000 2.970 0.022 H11 #22 H6 #17 2.680 -0.007 0.078 -0.084 0.000 2.970 0.022 H11 #22 H8 #19 2.443 0.076 0.229 -0.153 0.000 2.970 0.022 H11 #22 H9 #20 3.060 -0.021 0.015 -0.036 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(PYRIMIDIN-2-YL)ISATOGEN 981051417 New Structure Name/Conformational Index: JELREX RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OXN N1 #2 N2OX C1 #3 C=N C2 #4 C=OR O2 #5 O=CR C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB N2 #12 NPYD C9 #13 CB N3 #14 NPYD C10 #15 CB C11 #16 CB C12 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 N1 #2 67 C1 #3 3 C2 #4 3 O2 #5 7 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 N2 #12 38 C9 #13 37 N3 #14 38 C10 #15 37 C11 #16 37 C12 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 O2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 N2 #12 0.000 C9 #13 0.000 N3 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.633 N1 #2 0.657 C1 #3 -0.082 C2 #4 0.484 O2 #5 -0.570 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.028 C8 #11 0.086 N2 #12 -0.620 C9 #13 0.706 N3 #14 -0.620 C10 #15 0.160 C11 #16 -0.150 C12 #17 0.160 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -14.54884 Bond Stretching 1.92220 Angle Bending 23.35872 Out-of-Plane Bending 0.06727 Stretch-Bend -1.09784 Bond Torsion Rotatable Bonds 6.18213 Ring Bonds 0.06722 Total Torsion 6.24936 Nonbonded vdW Repulsion 53.97113 vdW Attraction -26.31132 Net vdW 27.65981 Electrostatic -72.70836 RMS gradient = 3.90E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #2 32 67 0 1.268 1.269 -0.001 0.000 7.926 N1 #2 C1 #3 67 3 0 1.304 1.304 0.000 0.000 8.217 N1 #2 C7 #10 67 37 1 1.437 1.430 0.007 0.015 4.725 C1 #3 C2 #4 3 3 1 1.493 1.489 0.004 0.005 4.418 C1 #3 C9 #13 3 37 1 1.425 1.457 -0.032 0.362 4.488 C2 #4 O2 #5 3 7 0 1.206 1.222 -0.016 0.245 12.950 C2 #4 C8 #11 3 37 1 1.455 1.457 -0.002 0.001 4.488 C3 #6 C4 #7 37 37 0 1.398 1.374 0.024 0.228 5.573 C3 #6 C8 #11 37 37 0 1.378 1.374 0.004 0.006 5.573 C3 #6 H1 #18 37 5 0 1.085 1.084 0.001 0.000 5.306 C4 #7 C5 #8 37 37 0 1.412 1.374 0.038 0.549 5.573 C4 #7 H2 #19 37 5 0 1.089 1.084 0.005 0.008 5.306 C5 #8 C6 #9 37 37 0 1.399 1.374 0.025 0.237 5.573 C5 #8 H3 #20 37 5 0 1.089 1.084 0.005 0.009 5.306 C6 #9 C7 #10 37 37 0 1.381 1.374 0.007 0.017 5.573 C6 #9 H4 #21 37 5 0 1.086 1.084 0.002 0.001 5.306 C7 #10 C8 #11 37 37 0 1.385 1.374 0.011 0.047 5.573 N2 #12 C9 #13 38 37 0 1.341 1.333 0.008 0.028 5.737 N2 #12 C12 #17 38 37 0 1.345 1.333 0.012 0.061 5.737 C9 #13 N3 #14 37 38 0 1.341 1.333 0.008 0.028 5.737 N3 #14 C10 #15 38 37 0 1.345 1.333 0.012 0.060 5.737 C10 #15 C11 #16 37 37 0 1.377 1.374 0.003 0.003 5.573 C10 #15 H5 #22 37 5 0 1.086 1.084 0.002 0.002 5.306 C11 #16 C12 #17 37 37 0 1.377 1.374 0.003 0.003 5.573 C11 #16 H6 #23 37 5 0 1.081 1.084 -0.003 0.003 5.306 C12 #17 H7 #24 37 5 0 1.086 1.084 0.002 0.002 5.306 TOTAL BOND STRAIN ENERGY = 1.9222 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #2 C1 32 67 3 0 127.235 120.945 6.290 1.070 1.290 O1 N1 #2 C7 32 67 37 1 123.288 120.019 3.269 0.284 1.240 C1 N1 #2 C7 3 67 37 1 109.423 113.631 -4.208 0.448 1.122 N1 C1 #3 C2 67 3 3 1 108.813 111.860 -3.047 0.233 1.119 N1 C1 #3 C9 67 3 37 1 125.394 114.460 10.934 2.624 1.084 C2 C1 #3 C9 3 3 37 2 125.790 114.949 10.841 2.220 0.932 C1 C2 #4 O2 3 3 7 1 126.374 117.024 9.350 1.646 0.919 C1 C2 #4 C8 3 3 37 2 105.770 114.949 -9.179 1.832 0.932 O2 C2 #4 C8 7 3 37 1 127.815 119.968 7.847 0.936 0.734 C4 C3 #6 C8 37 37 37 0 116.772 119.977 -3.205 0.154 0.669 C4 C3 #6 H1 37 37 5 0 121.799 120.571 1.228 0.018 0.563 C8 C3 #6 H1 37 37 5 0 121.429 120.571 0.858 0.009 0.563 C3 C4 #7 C5 37 37 37 0 120.961 119.977 0.984 0.014 0.669 C3 C4 #7 H2 37 37 5 0 119.666 120.571 -0.905 0.010 0.563 C5 C4 #7 H2 37 37 5 0 119.373 120.571 -1.198 0.018 0.563 C4 C5 #8 C6 37 37 37 0 121.048 119.977 1.071 0.017 0.669 C4 C5 #8 H3 37 37 5 0 119.372 120.571 -1.199 0.018 0.563 C6 C5 #8 H3 37 37 5 0 119.580 120.571 -0.991 0.012 0.563 C5 C6 #9 C7 37 37 37 0 116.888 119.977 -3.089 0.143 0.669 C5 C6 #9 H4 37 37 5 0 121.558 120.571 0.987 0.012 0.563 C7 C6 #9 H4 37 37 5 0 121.554 120.571 0.983 0.012 0.563 N1 C7 #10 C6 67 37 37 1 127.860 114.980 12.880 3.521 1.064 N1 C7 #10 C8 67 37 37 1 110.255 114.980 -4.725 0.538 1.064 C6 C7 #10 C8 37 37 37 0 121.885 119.977 1.908 0.053 0.669 C2 C8 #11 C3 3 37 37 1 131.817 114.475 17.342 4.624 0.798 C2 C8 #11 C7 3 37 37 1 105.735 114.475 -8.740 1.418 0.798 C3 C8 #11 C7 37 37 37 0 122.446 119.977 2.469 0.088 0.669 C9 N2 #12 C12 37 38 37 0 115.366 115.406 -0.040 0.000 1.085 C1 C9 #13 N2 3 37 38 1 116.411 112.724 3.687 0.322 1.109 C1 C9 #13 N3 3 37 38 1 117.055 112.724 4.331 0.442 1.109 N2 C9 #13 N3 38 37 38 0 126.511 128.938 -2.427 0.095 0.725 C9 N3 #14 C10 37 38 37 0 115.381 115.406 -0.025 0.000 1.085 N3 C10 #15 C11 38 37 37 0 123.490 126.139 -2.649 0.093 0.596 N3 C10 #15 H5 38 37 5 0 115.316 115.588 -0.272 0.001 0.693 C11 C10 #15 H5 37 37 5 0 121.195 120.571 0.624 0.005 0.563 C10 C11 #16 C12 37 37 37 0 115.742 119.977 -4.235 0.271 0.669 C10 C11 #16 H6 37 37 5 0 122.125 120.571 1.554 0.029 0.563 C12 C11 #16 H6 37 37 5 0 122.133 120.571 1.562 0.030 0.563 N2 C12 #17 C11 38 37 37 0 123.504 126.139 -2.635 0.092 0.596 N2 C12 #17 H7 38 37 5 0 115.313 115.588 -0.275 0.001 0.693 C11 C12 #17 H7 37 37 5 0 121.183 120.571 0.612 0.005 0.563 TOTAL ANGLE STRAIN ENERGY = 23.3587 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #2 C1 32 67 3 0 127.235 6.290 -0.001 -0.003 0.300 C1 N1 #2 O1 3 67 32 0 127.235 6.290 0.000 0.002 0.300 O1 N1 #2 C7 32 67 37 2 123.288 3.269 -0.001 -0.002 0.300 C7 N1 #2 O1 37 67 32 2 123.288 3.269 0.007 0.017 0.300 C1 N1 #2 C7 3 67 37 2 109.423 -4.208 0.000 -0.002 0.300 C7 N1 #2 C1 37 67 3 2 109.423 -4.208 0.007 -0.021 0.300 N1 C1 #3 C2 67 3 3 1 108.813 -3.047 0.000 -0.001 0.300 C2 C1 #3 N1 3 3 67 1 108.813 -3.047 0.004 -0.010 0.300 N1 C1 #3 C9 67 3 37 1 125.394 10.934 0.000 0.004 0.300 C9 C1 #3 N1 37 3 67 1 125.394 10.934 -0.032 -0.267 0.300 C2 C1 #3 C9 3 3 37 3 125.790 10.841 0.004 0.034 0.300 C9 C1 #3 C2 37 3 3 3 125.790 10.841 -0.032 -0.265 0.300 C1 C2 #4 O2 3 3 7 1 126.374 9.350 0.004 -0.009 -0.093 O2 C2 #4 C1 7 3 3 1 126.374 9.350 -0.016 -0.324 0.866 C1 C2 #4 C8 3 3 37 3 105.770 -9.179 0.004 -0.029 0.300 C8 C2 #4 C1 37 3 3 3 105.770 -9.179 -0.002 0.014 0.300 O2 C2 #4 C8 7 3 37 2 127.815 7.847 -0.016 -0.222 0.707 C8 C2 #4 O2 37 3 7 2 127.815 7.847 -0.002 0.000 0.007 C4 C3 #6 C8 37 37 37 0 116.772 -3.205 0.024 0.081 -0.411 C8 C3 #6 C4 37 37 37 0 116.772 -3.205 0.004 0.012 -0.411 C4 C3 #6 H1 37 37 5 0 121.799 1.228 0.024 0.019 0.250 H1 C3 #6 C4 5 37 37 0 121.799 1.228 0.001 0.001 0.279 C8 C3 #6 H1 37 37 5 0 121.429 0.858 0.004 0.002 0.250 H1 C3 #6 C8 5 37 37 0 121.429 0.858 0.001 0.000 0.279 C3 C4 #7 C5 37 37 37 0 120.961 0.984 0.024 -0.025 -0.411 C5 C4 #7 C3 37 37 37 0 120.961 0.984 0.038 -0.039 -0.411 C3 C4 #7 H2 37 37 5 0 119.666 -0.905 0.024 -0.014 0.250 H2 C4 #7 C3 5 37 37 0 119.666 -0.905 0.005 -0.003 0.279 C5 C4 #7 H2 37 37 5 0 119.373 -1.198 0.038 -0.029 0.250 H2 C4 #7 C5 5 37 37 0 119.373 -1.198 0.005 -0.004 0.279 C4 C5 #8 C6 37 37 37 0 121.048 1.071 0.038 -0.043 -0.411 C6 C5 #8 C4 37 37 37 0 121.048 1.071 0.025 -0.028 -0.411 C4 C5 #8 H3 37 37 5 0 119.372 -1.199 0.038 -0.029 0.250 H3 C5 #8 C4 5 37 37 0 119.372 -1.199 0.005 -0.004 0.279 C6 C5 #8 H3 37 37 5 0 119.580 -0.991 0.025 -0.016 0.250 H3 C5 #8 C6 5 37 37 0 119.580 -0.991 0.005 -0.003 0.279 C5 C6 #9 C7 37 37 37 0 116.888 -3.089 0.025 0.080 -0.411 C7 C6 #9 C5 37 37 37 0 116.888 -3.089 0.007 0.021 -0.411 C5 C6 #9 H4 37 37 5 0 121.558 0.987 0.025 0.015 0.250 H4 C6 #9 C5 5 37 37 0 121.558 0.987 0.002 0.001 0.279 C7 C6 #9 H4 37 37 5 0 121.554 0.983 0.007 0.004 0.250 H4 C6 #9 C7 5 37 37 0 121.554 0.983 0.002 0.001 0.279 N1 C7 #10 C6 67 37 37 2 127.860 12.880 0.007 0.066 0.300 C6 C7 #10 N1 37 37 67 2 127.860 12.880 0.007 0.064 0.300 N1 C7 #10 C8 67 37 37 2 110.255 -4.725 0.007 -0.024 0.300 C8 C7 #10 N1 37 37 67 2 110.255 -4.725 0.011 -0.039 0.300 C6 C7 #10 C8 37 37 37 0 121.885 1.908 0.007 -0.013 -0.411 C8 C7 #10 C6 37 37 37 0 121.885 1.908 0.011 -0.022 -0.411 C2 C8 #11 C3 3 37 37 1 131.817 17.342 -0.002 -0.016 0.179 C3 C8 #11 C2 37 37 3 1 131.817 17.342 0.004 0.035 0.217 C2 C8 #11 C7 3 37 37 1 105.735 -8.740 -0.002 0.008 0.179 C7 C8 #11 C2 37 37 3 1 105.735 -8.740 0.011 -0.052 0.217 C3 C8 #11 C7 37 37 37 0 122.446 2.469 0.004 -0.009 -0.411 C7 C8 #11 C3 37 37 37 0 122.446 2.469 0.011 -0.028 -0.411 C9 N2 #12 C12 37 38 37 0 115.366 -0.040 0.008 0.000 -0.342 C12 N2 #12 C9 37 38 37 0 115.366 -0.040 0.012 0.000 -0.342 C1 C9 #13 N2 3 37 38 1 116.411 3.687 -0.032 -0.090 0.300 N2 C9 #13 C1 38 37 3 1 116.411 3.687 0.008 0.023 0.300 C1 C9 #13 N3 3 37 38 1 117.055 4.331 -0.032 -0.106 0.300 N3 C9 #13 C1 38 37 3 1 117.055 4.331 0.008 0.027 0.300 N2 C9 #13 N3 38 37 38 0 126.511 -2.427 0.008 0.026 -0.516 N3 C9 #13 N2 38 37 38 0 126.511 -2.427 0.008 0.026 -0.516 C9 N3 #14 C10 37 38 37 0 115.381 -0.025 0.008 0.000 -0.342 C10 N3 #14 C9 37 38 37 0 115.381 -0.025 0.012 0.000 -0.342 N3 C10 #15 C11 38 37 37 0 123.490 -2.649 0.012 0.038 -0.466 C11 C10 #15 N3 37 37 38 0 123.490 -2.649 0.003 0.007 -0.424 N3 C10 #15 H5 38 37 5 0 115.316 -0.272 0.012 -0.003 0.389 H5 C10 #15 N3 5 37 38 0 115.316 -0.272 0.002 0.000 0.267 C11 C10 #15 H5 37 37 5 0 121.195 0.624 0.003 0.001 0.250 H5 C10 #15 C11 5 37 37 0 121.195 0.624 0.002 0.001 0.279 C10 C11 #16 C12 37 37 37 0 115.742 -4.235 0.003 0.011 -0.411 C12 C11 #16 C10 37 37 37 0 115.742 -4.235 0.003 0.011 -0.411 C10 C11 #16 H6 37 37 5 0 122.125 1.554 0.003 0.002 0.250 H6 C11 #16 C10 5 37 37 0 122.125 1.554 -0.003 -0.003 0.279 C12 C11 #16 H6 37 37 5 0 122.133 1.562 0.003 0.002 0.250 H6 C11 #16 C12 5 37 37 0 122.133 1.562 -0.003 -0.003 0.279 N2 C12 #17 C11 38 37 37 0 123.504 -2.635 0.012 0.038 -0.466 C11 C12 #17 N2 37 37 38 0 123.504 -2.635 0.003 0.007 -0.424 N2 C12 #17 H7 38 37 5 0 115.313 -0.275 0.012 -0.003 0.389 H7 C12 #17 N2 5 37 38 0 115.313 -0.275 0.002 0.000 0.267 C11 C12 #17 H7 37 37 5 0 121.183 0.612 0.003 0.001 0.250 H7 C12 #17 C11 5 37 37 0 121.183 0.612 0.002 0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0978 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C1 C7 #10 32 67 3 37 -2.464 0.009 0.070 O1 N1 C7 C1 #3 32 67 37 3 2.347 0.008 0.070 C1 N1 C7 O1 #1 3 67 37 32 -2.080 0.007 0.070 N1 C1 C2 C9 #13 67 3 3 37 0.531 0.001 0.130 N1 C1 C9 C2 #4 67 3 37 3 -0.617 0.001 0.130 C2 C1 C9 N1 #2 3 3 37 67 0.620 0.001 0.130 C1 C2 O2 C8 #11 3 3 7 37 2.089 0.012 0.130 C1 C2 C8 O2 #5 3 3 37 7 -1.748 0.009 0.130 O2 C2 C8 C1 #3 7 3 37 3 2.129 0.013 0.130 C4 C3 C8 H1 #18 37 37 37 5 0.000 0.000 0.015 C4 C3 H1 C8 #11 37 37 5 37 0.000 0.000 0.015 C8 C3 H1 C4 #7 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H2 #19 37 37 37 5 0.000 0.000 0.015 C3 C4 H2 C5 #8 37 37 5 37 0.000 0.000 0.015 C5 C4 H2 C3 #6 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H3 #20 37 37 37 5 0.000 0.000 0.015 C4 C5 H3 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C5 H3 C4 #7 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H4 #21 37 37 37 5 0.000 0.000 0.015 C5 C6 H4 C7 #10 37 37 5 37 0.000 0.000 0.015 C7 C6 H4 C5 #8 37 37 5 37 0.000 0.000 0.015 N1 C7 C6 C8 #11 67 37 37 37 0.293 0.000 0.035 N1 C7 C8 C6 #9 67 37 37 37 -0.246 0.000 0.035 C6 C7 C8 N1 #2 37 37 37 67 0.272 0.000 0.035 C2 C8 C3 C7 #10 3 37 37 37 0.538 0.000 0.027 C2 C8 C7 C3 #6 3 37 37 37 -0.416 0.000 0.027 C3 C8 C7 C2 #4 37 37 37 3 0.475 0.000 0.027 C1 C9 N2 N3 #14 3 37 38 38 -1.446 0.002 0.035 C1 C9 N3 N2 #12 3 37 38 38 1.454 0.002 0.035 N2 C9 N3 C1 #3 38 37 38 3 -1.611 0.002 0.035 N3 C10 C11 H5 #22 38 37 37 5 -0.087 0.000 0.046 N3 C10 H5 C11 #16 38 37 5 37 0.080 0.000 0.046 C11 C10 H5 N3 #14 37 37 5 38 -0.085 0.000 0.046 C10 C11 C12 H6 #23 37 37 37 5 -0.060 0.000 0.015 C10 C11 H6 C12 #17 37 37 5 37 0.064 0.000 0.015 C12 C11 H6 C10 #15 37 37 5 37 -0.064 0.000 0.015 N2 C12 C11 H7 #24 38 37 37 5 0.000 0.000 0.046 N2 C12 H7 C11 #16 38 37 5 37 0.000 0.000 0.046 C11 C12 H7 N2 #12 37 37 5 38 0.000 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0673 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #2 C1 #3 C2 32 67 3 3 0 177.619 0.021 0.000 12.000 0.000 O1 N1 #2 C1 #3 C9 32 67 3 37 0 -1.729 0.011 0.000 12.000 0.000 O1 N1 #2 C7 #10 C6 32 67 37 37 1 2.353 0.003 0.000 1.800 0.000 O1 N1 #2 C7 #10 C8 32 67 37 37 1 -177.335 0.004 0.000 1.800 0.000 N1 C1 #3 C2 #4 O2 67 3 3 7 1 177.294 0.001 0.000 0.600 0.000 N1 C1 #3 C2 #4 C8 67 3 3 37 1 -0.535 0.000 0.000 0.600 0.000 N1 C1 #3 C9 #13 N2 67 3 37 38 1 128.590 1.527 0.000 2.500 0.000 N1 C1 #3 C9 #13 N3 67 3 37 38 1 -53.033 1.596 0.000 2.500 0.000 N1 C7 #10 C6 #9 C5 67 37 37 37 0 -179.815 0.000 0.000 7.000 0.000 N1 C7 #10 C6 #9 H4 67 37 37 5 0 0.174 0.000 0.000 7.000 0.000 N1 C7 #10 C8 #11 C2 67 37 37 3 0 -0.505 0.001 0.000 7.000 0.000 N1 C7 #10 C8 #11 C3 67 37 37 37 0 179.988 0.000 0.000 7.000 0.000 C1 N1 #2 C7 #10 C6 3 67 37 37 1 179.864 0.000 0.000 1.800 0.000 C1 N1 #2 C7 #10 C8 3 67 37 37 1 0.176 0.000 0.000 1.800 0.000 C1 C2 #4 C8 #11 C3 3 3 37 37 1 -179.943 0.000 0.000 2.500 0.000 C1 C2 #4 C8 #11 C7 3 3 37 37 1 0.616 0.000 0.000 2.500 0.000 C1 C9 #13 N2 #12 C12 3 37 38 37 0 178.754 0.003 0.000 7.000 0.000 C1 C9 #13 N3 #14 C10 3 37 38 37 0 -179.166 0.001 0.000 7.000 0.000 C2 C1 #3 N1 #2 C7 3 3 67 37 0 0.232 0.000 0.000 12.000 0.000 C2 C1 #3 C9 #13 N2 3 3 37 38 1 -50.649 1.495 0.000 2.500 0.000 C2 C1 #3 C9 #13 N3 3 3 37 38 1 127.727 1.564 0.000 2.500 0.000 C2 C8 #11 C3 #6 C4 3 37 37 37 0 -179.588 0.000 0.000 7.000 0.000 C2 C8 #11 C3 #6 H1 3 37 37 5 0 0.391 0.000 0.000 7.000 0.000 C2 C8 #11 C7 #10 C6 3 37 37 37 0 179.785 0.000 0.000 7.000 0.000 O2 C2 #4 C1 #3 C9 7 3 3 37 1 -3.361 0.002 0.000 0.600 0.000 O2 C2 #4 C8 #11 C3 7 3 37 37 1 2.270 0.004 0.000 2.256 0.000 O2 C2 #4 C8 #11 C7 7 3 37 37 1 -177.171 0.005 0.000 2.256 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.027 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H3 37 37 37 5 0 -179.980 0.000 0.000 7.000 0.000 C3 C8 #11 C7 #10 C6 37 37 37 37 0 0.278 0.000 0.000 7.000 0.000 C4 C3 #6 C8 #11 C7 37 37 37 37 0 -0.226 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 C7 37 37 37 37 0 0.013 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 H4 37 37 37 5 0 -179.977 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 C8 37 37 37 37 0 0.076 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 H1 37 37 37 5 0 -179.903 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 C8 37 37 37 37 0 -0.160 0.000 0.000 7.000 0.000 C6 C5 #8 C4 #7 H2 37 37 37 5 0 -179.947 0.000 0.000 7.000 0.000 C7 N1 #2 C1 #3 C9 37 67 3 37 0 -179.116 0.003 0.000 12.000 0.000 C7 C6 #9 C5 #8 H3 37 37 37 5 0 -179.980 0.000 0.000 7.000 0.000 C7 C8 #11 C3 #6 H1 37 37 37 5 0 179.754 0.000 0.000 7.000 0.000 C8 C2 #4 C1 #3 C9 37 3 3 37 1 178.810 0.000 0.000 0.600 0.000 C8 C3 #6 C4 #7 H2 37 37 37 5 0 -179.950 0.000 0.000 7.000 0.000 C8 C7 #10 C6 #9 H4 37 37 37 5 0 179.830 0.000 0.000 7.000 0.000 N2 C9 #13 N3 #14 C10 38 37 38 37 0 -0.975 0.002 0.000 7.000 0.000 N2 C12 #17 C11 #16 C10 38 37 37 37 0 -0.297 0.000 0.000 7.000 0.000 N2 C12 #17 C11 #16 H6 38 37 37 5 0 179.774 0.000 0.000 7.000 0.000 C9 N2 #12 C12 #17 C11 37 38 37 37 0 0.130 0.000 0.000 7.000 0.000 C9 N2 #12 C12 #17 H7 37 38 37 5 0 -179.868 0.000 0.000 7.000 0.000 C9 N3 #14 C10 #15 C11 37 38 37 37 0 0.751 0.001 0.000 7.000 0.000 C9 N3 #14 C10 #15 H5 37 38 37 5 0 -179.345 0.001 0.000 7.000 0.000 N3 C9 #13 N2 #12 C12 38 37 38 37 0 0.552 0.001 0.000 7.000 0.000 N3 C10 #15 C11 #16 C12 38 37 37 37 0 -0.173 0.000 0.000 7.000 0.000 N3 C10 #15 C11 #16 H6 38 37 37 5 0 179.756 0.000 0.000 7.000 0.000 C10 C11 #16 C12 #17 H7 37 37 37 5 0 179.701 0.000 0.000 7.000 0.000 C12 C11 #16 C10 #15 H5 37 37 37 5 0 179.928 0.000 0.000 7.000 0.000 H1 C3 #6 C4 #7 H2 5 37 37 5 0 0.071 0.000 0.000 7.000 0.000 H2 C4 #7 C5 #8 H3 5 37 37 5 0 0.046 0.000 0.000 7.000 0.000 H3 C5 #8 C6 #9 H4 5 37 37 5 0 0.030 0.000 0.000 7.000 0.000 H5 C10 #15 C11 #16 H6 5 37 37 5 0 -0.142 0.000 0.000 7.000 0.000 H6 C11 #16 C12 #17 H7 5 37 37 5 0 -0.228 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.2494 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -38.866 27.660 53.971 -26.311 -72.708 6.182 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #1 3.520 -0.042 0.192 -0.234 -21.366 3.823 0.068 O2 #5 N1 #2 3.432 -0.052 0.174 -0.226 -26.790 3.686 0.071 C3 #6 N1 #2 3.630 -0.016 0.251 -0.268 -6.670 4.035 0.067 C3 #6 C1 #3 3.714 -0.026 0.227 -0.253 0.816 4.095 0.067 C3 #6 O2 #5 3.114 0.400 0.938 -0.538 6.730 3.916 0.061 C4 #7 N1 #2 4.173 -0.064 0.044 -0.108 -7.750 4.035 0.067 C4 #7 C1 #3 4.634 -0.046 0.013 -0.059 0.874 4.095 0.067 C4 #7 C2 #4 3.783 -0.043 0.181 -0.225 -4.716 4.095 0.067 C4 #7 O2 #5 4.473 -0.040 0.011 -0.051 6.277 3.916 0.061 C5 #8 O1 #1 4.360 -0.050 0.018 -0.068 7.150 3.955 0.064 C5 #8 N1 #2 3.749 -0.048 0.169 -0.217 -6.461 4.035 0.067 C5 #8 C1 #3 4.578 -0.049 0.016 -0.064 0.885 4.095 0.067 C5 #8 C2 #4 4.170 -0.066 0.053 -0.119 -5.711 4.095 0.067 C6 #9 O1 #1 2.981 0.941 1.744 -0.804 7.803 3.955 0.064 C6 #9 C1 #3 3.574 0.035 0.360 -0.325 0.847 4.095 0.067 C6 #9 C2 #4 3.593 0.024 0.337 -0.313 -4.961 4.095 0.067 C6 #9 C3 #6 2.853 3.224 4.847 -1.624 1.930 4.193 0.068 C7 #10 O2 #5 3.439 0.020 0.304 -0.284 1.139 3.916 0.061 C7 #10 C4 #7 2.752 4.591 6.633 -2.043 0.373 4.193 0.068 C8 #11 O1 #1 3.520 -0.001 0.274 -0.275 -3.807 3.955 0.064 C8 #11 C5 #8 2.746 4.688 6.759 -2.072 -1.152 4.193 0.068 N2 #12 O1 #1 3.964 -0.062 0.028 -0.090 32.464 3.680 0.074 N2 #12 N1 #2 3.447 -0.031 0.235 -0.267 -29.014 3.790 0.072 N2 #12 C2 #4 3.073 0.459 1.069 -0.610 -23.921 3.869 0.068 N2 #12 O2 #5 3.147 0.050 0.412 -0.363 36.707 3.624 0.072 N2 #12 C7 #10 4.488 -0.047 0.014 -0.061 1.270 3.995 0.065 N2 #12 C8 #11 4.356 -0.053 0.021 -0.074 -4.028 3.995 0.065 C9 #13 O1 #1 2.901 1.329 2.284 -0.955 -37.725 3.955 0.064 C9 #13 O2 #5 3.048 0.563 1.182 -0.618 -32.363 3.916 0.061 C9 #13 C7 #10 3.624 0.059 0.409 -0.351 -1.341 4.193 0.068 C9 #13 C8 #11 3.734 -0.002 0.287 -0.289 4.007 4.193 0.068 N3 #14 O1 #1 3.034 0.246 0.763 -0.516 42.255 3.680 0.074 N3 #14 N1 #2 2.969 0.601 1.301 -0.700 -33.602 3.790 0.072 N3 #14 C2 #4 3.622 -0.053 0.157 -0.210 -20.343 3.869 0.068 N3 #14 O2 #5 4.097 -0.050 0.015 -0.065 28.301 3.624 0.072 N3 #14 C7 #10 4.284 -0.056 0.026 -0.083 1.330 3.995 0.065 C10 #15 O1 #1 4.193 -0.058 0.030 -0.088 -7.927 3.955 0.064 C10 #15 N1 #2 4.256 -0.061 0.034 -0.095 8.106 4.035 0.067 C10 #15 C1 #3 3.571 0.036 0.363 -0.326 -0.905 4.095 0.067 C10 #15 N2 #12 2.720 3.099 4.661 -1.562 -8.921 3.995 0.065 C11 #16 C1 #3 4.105 -0.067 0.065 -0.132 0.985 4.095 0.067 C11 #16 C9 #13 2.680 5.841 8.253 -2.411 -9.662 4.193 0.068 C12 #17 N1 #2 4.595 -0.045 0.012 -0.057 7.516 4.035 0.067 C12 #17 C1 #3 3.566 0.040 0.369 -0.329 -0.906 4.095 0.067 C12 #17 C2 #4 4.355 -0.059 0.030 -0.089 5.835 4.095 0.067 C12 #17 O2 #5 4.292 -0.048 0.018 -0.067 -6.975 3.916 0.061 C12 #17 N3 #14 2.719 3.102 4.666 -1.564 -8.922 3.995 0.065 H1 #18 C2 #4 2.918 0.153 0.380 -0.228 6.090 3.633 0.027 H1 #18 O2 #5 3.014 -0.021 0.105 -0.126 -9.267 3.280 0.036 H1 #18 C5 #8 3.438 -0.009 0.084 -0.093 -1.606 3.793 0.025 H1 #18 C6 #9 3.938 -0.023 0.015 -0.038 -1.874 3.793 0.025 H1 #18 C7 #10 3.406 -0.005 0.094 -0.099 -0.303 3.793 0.025 H2 #19 C6 #9 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025 H2 #19 C7 #10 3.840 -0.024 0.021 -0.045 -0.359 3.793 0.025 H2 #19 C8 #11 3.358 0.003 0.111 -0.109 0.945 3.793 0.025 H2 #19 H1 #18 2.509 0.040 0.169 -0.129 2.190 2.970 0.022 H3 #20 C3 #6 3.424 -0.008 0.088 -0.096 -1.613 3.793 0.025 H3 #20 C7 #10 3.362 0.002 0.110 -0.108 -0.307 3.793 0.025 H3 #20 C8 #11 3.834 -0.024 0.021 -0.046 1.105 3.793 0.025 H3 #20 H2 #19 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H4 #21 O1 #1 2.802 0.094 0.322 -0.228 -11.056 3.368 0.034 H4 #21 N1 #2 2.838 0.163 0.412 -0.249 8.498 3.526 0.030 H4 #21 C3 #6 3.939 -0.023 0.015 -0.038 -1.873 3.793 0.025 H4 #21 C4 #7 3.439 -0.009 0.084 -0.093 -1.606 3.793 0.025 H4 #21 C8 #11 3.406 -0.005 0.094 -0.099 0.932 3.793 0.025 H4 #21 H3 #20 2.505 0.042 0.173 -0.131 2.193 2.970 0.022 H5 #22 C9 #13 3.240 0.033 0.170 -0.137 8.018 3.793 0.025 H5 #22 C12 #17 3.338 0.007 0.120 -0.113 1.764 3.793 0.025 H6 #23 N2 #12 3.378 -0.032 0.042 -0.073 -6.757 3.450 0.032 H6 #23 C9 #13 3.762 -0.025 0.027 -0.052 9.229 3.793 0.025 H6 #23 N3 #14 3.377 -0.032 0.042 -0.073 -6.758 3.450 0.032 H6 #23 H5 #22 2.514 0.038 0.165 -0.128 2.185 2.970 0.022 H7 #24 C9 #13 3.240 0.033 0.170 -0.137 8.018 3.793 0.025 H7 #24 C10 #15 3.338 0.007 0.120 -0.113 1.764 3.793 0.025 H7 #24 H6 #23 2.514 0.038 0.165 -0.128 2.185 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-METHOXYCARBONYLISATOGEN 981051417 New Structure Name/Conformational Index: JELRIB RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N2OX O1 #2 OXN C1 #3 C=N C2 #4 C=OR O2 #5 O=CR C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 COO O3 #13 O=CO O4 #14 OC=O C10 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 67 O1 #2 32 C1 #3 3 C2 #4 3 O2 #5 7 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 3 O3 #13 7 O4 #14 6 C10 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 O2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 O3 #13 0.000 O4 #14 0.000 C10 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.657 O1 #2 -0.633 C1 #3 0.004 C2 #4 0.484 O2 #5 -0.570 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.028 C8 #11 0.086 C9 #12 0.720 O3 #13 -0.570 O4 #14 -0.430 C10 #15 0.280 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -26.11274 Bond Stretching 1.86446 Angle Bending 22.49926 Out-of-Plane Bending 0.02176 Stretch-Bend -1.36213 Bond Torsion Rotatable Bonds 2.99544 Ring Bonds 0.01177 Total Torsion 3.00721 Nonbonded vdW Repulsion 37.97397 vdW Attraction -20.40647 Net vdW 17.56750 Electrostatic -69.71081 RMS gradient = 3.36E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 O1 #2 67 32 0 1.267 1.269 -0.002 0.002 7.926 N1 #1 C1 #3 67 3 0 1.303 1.304 -0.001 0.000 8.217 N1 #1 C7 #10 67 37 1 1.436 1.430 0.006 0.010 4.725 C1 #3 C2 #4 3 3 1 1.486 1.489 -0.003 0.003 4.418 C1 #3 C9 #12 3 3 1 1.458 1.489 -0.031 0.320 4.418 C2 #4 O2 #5 3 7 0 1.206 1.222 -0.016 0.254 12.950 C2 #4 C8 #11 3 37 1 1.454 1.457 -0.003 0.002 4.488 C3 #6 C4 #7 37 37 0 1.398 1.374 0.024 0.228 5.573 C3 #6 C8 #11 37 37 0 1.377 1.374 0.003 0.004 5.573 C3 #6 H1 #16 37 5 0 1.085 1.084 0.001 0.000 5.306 C4 #7 C5 #8 37 37 0 1.413 1.374 0.039 0.558 5.573 C4 #7 H2 #17 37 5 0 1.089 1.084 0.005 0.010 5.306 C5 #8 C6 #9 37 37 0 1.399 1.374 0.025 0.237 5.573 C5 #8 H3 #18 37 5 0 1.089 1.084 0.005 0.010 5.306 C6 #9 C7 #10 37 37 0 1.380 1.374 0.006 0.014 5.573 C6 #9 H4 #19 37 5 0 1.086 1.084 0.002 0.001 5.306 C7 #10 C8 #11 37 37 0 1.386 1.374 0.012 0.058 5.573 C9 #12 O3 #13 3 7 0 1.214 1.222 -0.008 0.059 12.950 C9 #12 O4 #14 3 6 0 1.343 1.355 -0.012 0.061 5.801 O4 #14 C10 #15 6 1 0 1.427 1.418 0.009 0.031 5.047 C10 #15 H5 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #15 H6 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #15 H7 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.8645 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #1 C1 32 67 3 0 126.544 120.945 5.599 0.852 1.290 O1 N1 #1 C7 32 67 37 1 123.935 120.019 3.916 0.406 1.240 C1 N1 #1 C7 3 67 37 1 109.518 113.631 -4.113 0.428 1.122 N1 C1 #3 C2 67 3 3 1 108.788 111.860 -3.072 0.236 1.119 N1 C1 #3 C9 67 3 3 1 120.226 111.860 8.366 1.617 1.119 C2 C1 #3 C9 3 3 3 2 130.985 121.775 9.210 1.430 0.822 C1 C2 #4 O2 3 3 7 1 124.849 117.024 7.825 1.166 0.919 C1 C2 #4 C8 3 3 37 2 106.025 114.949 -8.924 1.728 0.932 O2 C2 #4 C8 7 3 37 1 129.121 119.968 9.153 1.262 0.734 C4 C3 #6 C8 37 37 37 0 116.686 119.977 -3.291 0.163 0.669 C4 C3 #6 H1 37 37 5 0 121.733 120.571 1.162 0.017 0.563 C8 C3 #6 H1 37 37 5 0 121.581 120.571 1.010 0.012 0.563 C3 C4 #7 C5 37 37 37 0 121.008 119.977 1.031 0.015 0.669 C3 C4 #7 H2 37 37 5 0 119.669 120.571 -0.902 0.010 0.563 C5 C4 #7 H2 37 37 5 0 119.323 120.571 -1.248 0.019 0.563 C4 C5 #8 C6 37 37 37 0 121.087 119.977 1.110 0.018 0.669 C4 C5 #8 H3 37 37 5 0 119.330 120.571 -1.241 0.019 0.563 C6 C5 #8 H3 37 37 5 0 119.583 120.571 -0.988 0.012 0.563 C5 C6 #9 C7 37 37 37 0 116.809 119.977 -3.168 0.150 0.669 C5 C6 #9 H4 37 37 5 0 121.491 120.571 0.920 0.010 0.563 C7 C6 #9 H4 37 37 5 0 121.700 120.571 1.129 0.016 0.563 N1 C7 #10 C6 67 37 37 1 127.964 114.980 12.984 3.576 1.064 N1 C7 #10 C8 67 37 37 1 110.113 114.980 -4.867 0.571 1.064 C6 C7 #10 C8 37 37 37 0 121.924 119.977 1.947 0.055 0.669 C2 C8 #11 C3 3 37 37 1 131.959 114.475 17.484 4.695 0.798 C2 C8 #11 C7 3 37 37 1 105.554 114.475 -8.921 1.479 0.798 C3 C8 #11 C7 37 37 37 0 122.486 119.977 2.509 0.091 0.669 C1 C9 #12 O3 3 3 7 1 121.516 117.024 4.492 0.394 0.919 C1 C9 #12 O4 3 3 6 1 108.636 103.030 5.606 0.619 0.935 O3 C9 #12 O4 7 3 6 0 129.828 124.425 5.403 0.711 1.155 C9 O4 #14 C10 3 6 1 0 113.353 108.055 5.298 0.547 0.923 O4 C10 #15 H5 6 1 5 0 110.486 108.577 1.909 0.062 0.781 O4 C10 #15 H6 6 1 5 0 110.550 108.577 1.973 0.066 0.781 O4 C10 #15 H7 6 1 5 0 108.081 108.577 -0.496 0.004 0.781 H5 C10 #15 H6 5 1 5 0 110.712 108.836 1.876 0.039 0.516 H5 C10 #15 H7 5 1 5 0 108.470 108.836 -0.366 0.002 0.516 H6 C10 #15 H7 5 1 5 0 108.455 108.836 -0.381 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 22.4993 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #1 C1 32 67 3 0 126.544 5.599 -0.002 -0.007 0.300 C1 N1 #1 O1 3 67 32 0 126.544 5.599 -0.001 -0.002 0.300 O1 N1 #1 C7 32 67 37 2 123.935 3.916 -0.002 -0.005 0.300 C7 N1 #1 O1 37 67 32 2 123.935 3.916 0.006 0.016 0.300 C1 N1 #1 C7 3 67 37 2 109.518 -4.113 -0.001 0.002 0.300 C7 N1 #1 C1 37 67 3 2 109.518 -4.113 0.006 -0.017 0.300 N1 C1 #3 C2 67 3 3 1 108.788 -3.072 -0.001 0.001 0.300 C2 C1 #3 N1 3 3 67 1 108.788 -3.072 -0.003 0.007 0.300 N1 C1 #3 C9 67 3 3 1 120.226 8.366 -0.001 -0.003 0.300 C9 C1 #3 N1 3 3 67 1 120.226 8.366 -0.031 -0.194 0.300 C2 C1 #3 C9 3 3 3 3 130.985 9.210 -0.003 -0.021 0.300 C9 C1 #3 C2 3 3 3 3 130.985 9.210 -0.031 -0.214 0.300 C1 C2 #4 O2 3 3 7 1 124.849 7.825 -0.003 0.006 -0.093 O2 C2 #4 C1 7 3 3 1 124.849 7.825 -0.016 -0.277 0.866 C1 C2 #4 C8 3 3 37 3 106.025 -8.924 -0.003 0.021 0.300 C8 C2 #4 C1 37 3 3 3 106.025 -8.924 -0.003 0.017 0.300 O2 C2 #4 C8 7 3 37 2 129.121 9.153 -0.016 -0.264 0.707 C8 C2 #4 O2 37 3 7 2 129.121 9.153 -0.003 0.000 0.007 C4 C3 #6 C8 37 37 37 0 116.686 -3.291 0.024 0.083 -0.411 C8 C3 #6 C4 37 37 37 0 116.686 -3.291 0.003 0.011 -0.411 C4 C3 #6 H1 37 37 5 0 121.733 1.162 0.024 0.018 0.250 H1 C3 #6 C4 5 37 37 0 121.733 1.162 0.001 0.001 0.279 C8 C3 #6 H1 37 37 5 0 121.581 1.010 0.003 0.002 0.250 H1 C3 #6 C8 5 37 37 0 121.581 1.010 0.001 0.001 0.279 C3 C4 #7 C5 37 37 37 0 121.008 1.031 0.024 -0.026 -0.411 C5 C4 #7 C3 37 37 37 0 121.008 1.031 0.039 -0.041 -0.411 C3 C4 #7 H2 37 37 5 0 119.669 -0.902 0.024 -0.014 0.250 H2 C4 #7 C3 5 37 37 0 119.669 -0.902 0.005 -0.003 0.279 C5 C4 #7 H2 37 37 5 0 119.323 -1.248 0.039 -0.030 0.250 H2 C4 #7 C5 5 37 37 0 119.323 -1.248 0.005 -0.004 0.279 C4 C5 #8 C6 37 37 37 0 121.087 1.110 0.039 -0.044 -0.411 C6 C5 #8 C4 37 37 37 0 121.087 1.110 0.025 -0.029 -0.411 C4 C5 #8 H3 37 37 5 0 119.330 -1.241 0.039 -0.030 0.250 H3 C5 #8 C4 5 37 37 0 119.330 -1.241 0.005 -0.005 0.279 C6 C5 #8 H3 37 37 5 0 119.583 -0.988 0.025 -0.015 0.250 H3 C5 #8 C6 5 37 37 0 119.583 -0.988 0.005 -0.004 0.279 C5 C6 #9 C7 37 37 37 0 116.809 -3.168 0.025 0.082 -0.411 C7 C6 #9 C5 37 37 37 0 116.809 -3.168 0.006 0.019 -0.411 C5 C6 #9 H4 37 37 5 0 121.491 0.920 0.025 0.014 0.250 H4 C6 #9 C5 5 37 37 0 121.491 0.920 0.002 0.001 0.279 C7 C6 #9 H4 37 37 5 0 121.700 1.129 0.006 0.004 0.250 H4 C6 #9 C7 5 37 37 0 121.700 1.129 0.002 0.002 0.279 N1 C7 #10 C6 67 37 37 2 127.964 12.984 0.006 0.054 0.300 C6 C7 #10 N1 37 37 67 2 127.964 12.984 0.006 0.058 0.300 N1 C7 #10 C8 67 37 37 2 110.113 -4.867 0.006 -0.020 0.300 C8 C7 #10 N1 37 37 67 2 110.113 -4.867 0.012 -0.045 0.300 C6 C7 #10 C8 37 37 37 0 121.924 1.947 0.006 -0.012 -0.411 C8 C7 #10 C6 37 37 37 0 121.924 1.947 0.012 -0.024 -0.411 C2 C8 #11 C3 3 37 37 1 131.959 17.484 -0.003 -0.020 0.179 C3 C8 #11 C2 37 37 3 1 131.959 17.484 0.003 0.030 0.217 C2 C8 #11 C7 3 37 37 1 105.554 -8.921 -0.003 0.010 0.179 C7 C8 #11 C2 37 37 3 1 105.554 -8.921 0.012 -0.059 0.217 C3 C8 #11 C7 37 37 37 0 122.486 2.509 0.003 -0.008 -0.411 C7 C8 #11 C3 37 37 37 0 122.486 2.509 0.012 -0.031 -0.411 C1 C9 #12 O3 3 3 7 1 121.516 4.492 -0.031 0.032 -0.093 O3 C9 #12 C1 7 3 3 1 121.516 4.492 -0.008 -0.077 0.866 C1 C9 #12 O4 3 3 6 1 108.636 5.606 -0.031 -0.029 0.066 O4 C9 #12 C1 6 3 3 1 108.636 5.606 -0.012 -0.113 0.668 O3 C9 #12 O4 7 3 6 0 129.828 5.403 -0.008 -0.062 0.578 O4 C9 #12 O3 6 3 7 0 129.828 5.403 -0.012 -0.080 0.494 C9 O4 #14 C10 3 6 1 0 113.353 5.298 -0.012 -0.040 0.252 C10 O4 #14 C9 1 6 3 0 113.353 5.298 0.009 -0.019 -0.153 O4 C10 #15 H5 6 1 5 0 110.486 1.909 0.009 0.020 0.436 H5 C10 #15 O4 5 1 6 0 110.486 1.909 0.002 0.000 0.013 O4 C10 #15 H6 6 1 5 0 110.550 1.973 0.009 0.020 0.436 H6 C10 #15 O4 5 1 6 0 110.550 1.973 0.002 0.000 0.013 O4 C10 #15 H7 6 1 5 0 108.081 -0.496 0.009 -0.005 0.436 H7 C10 #15 O4 5 1 6 0 108.081 -0.496 0.000 0.000 0.013 H5 C10 #15 H6 5 1 5 0 110.712 1.876 0.002 0.001 0.115 H6 C10 #15 H5 5 1 5 0 110.712 1.876 0.002 0.001 0.115 H5 C10 #15 H7 5 1 5 0 108.470 -0.366 0.002 0.000 0.115 H7 C10 #15 H5 5 1 5 0 108.470 -0.366 0.000 0.000 0.115 H6 C10 #15 H7 5 1 5 0 108.455 -0.381 0.002 0.000 0.115 H7 C10 #15 H6 5 1 5 0 108.455 -0.381 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.3621 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C1 C7 #10 32 67 3 37 0.480 0.000 0.070 O1 N1 C7 C1 #3 32 67 37 3 -0.465 0.000 0.070 C1 N1 C7 O1 #2 3 67 37 32 0.409 0.000 0.070 N1 C1 C2 C9 #12 67 3 3 3 0.204 0.000 0.130 N1 C1 C9 C2 #4 67 3 3 3 -0.224 0.000 0.130 C2 C1 C9 N1 #1 3 3 3 67 0.256 0.000 0.130 C1 C2 O2 C8 #11 3 3 7 37 0.705 0.001 0.130 C1 C2 C8 O2 #5 3 3 37 7 -0.602 0.001 0.130 O2 C2 C8 C1 #3 7 3 37 3 0.746 0.002 0.130 C4 C3 C8 H1 #16 37 37 37 5 0.000 0.000 0.015 C4 C3 H1 C8 #11 37 37 5 37 0.000 0.000 0.015 C8 C3 H1 C4 #7 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H2 #17 37 37 37 5 0.000 0.000 0.015 C3 C4 H2 C5 #8 37 37 5 37 0.000 0.000 0.015 C5 C4 H2 C3 #6 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H3 #18 37 37 37 5 0.000 0.000 0.015 C4 C5 H3 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C5 H3 C4 #7 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H4 #19 37 37 37 5 0.000 0.000 0.015 C5 C6 H4 C7 #10 37 37 5 37 0.000 0.000 0.015 C7 C6 H4 C5 #8 37 37 5 37 0.000 0.000 0.015 N1 C7 C6 C8 #11 67 37 37 37 0.000 0.000 0.035 N1 C7 C8 C6 #9 67 37 37 37 0.000 0.000 0.035 C6 C7 C8 N1 #1 37 37 37 67 0.000 0.000 0.035 C2 C8 C3 C7 #10 3 37 37 37 0.235 0.000 0.027 C2 C8 C7 C3 #6 3 37 37 37 -0.182 0.000 0.027 C3 C8 C7 C2 #4 37 37 37 3 0.208 0.000 0.027 C1 C9 O3 O4 #14 3 3 7 6 -1.385 0.005 0.127 C1 C9 O4 O3 #13 3 3 6 7 1.246 0.004 0.127 O3 C9 O4 C1 #3 7 3 6 3 -1.538 0.007 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0218 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #3 C2 #4 O2 67 3 3 7 1 178.825 0.000 0.000 0.600 0.000 N1 C1 #3 C2 #4 C8 67 3 3 37 1 -0.441 0.000 0.000 0.600 0.000 N1 C1 #3 C9 #12 O3 67 3 3 7 1 91.017 0.600 0.000 0.600 0.000 N1 C1 #3 C9 #12 O4 67 3 3 6 1 -90.445 0.600 0.000 0.600 0.000 N1 C7 #10 C6 #9 C5 67 37 37 37 0 179.999 0.000 0.000 7.000 0.000 N1 C7 #10 C6 #9 H4 67 37 37 5 0 -0.043 0.000 0.000 7.000 0.000 N1 C7 #10 C8 #11 C2 67 37 37 3 0 -0.162 0.000 0.000 7.000 0.000 N1 C7 #10 C8 #11 C3 67 37 37 37 0 -179.947 0.000 0.000 7.000 0.000 O1 N1 #1 C1 #3 C2 32 67 3 3 0 -179.145 0.003 0.000 12.000 0.000 O1 N1 #1 C1 #3 C9 32 67 3 3 0 1.091 0.004 0.000 12.000 0.000 O1 N1 #1 C7 #10 C6 32 67 37 37 1 -0.633 0.000 0.000 1.800 0.000 O1 N1 #1 C7 #10 C8 32 67 37 37 1 179.387 0.000 0.000 1.800 0.000 C1 N1 #1 C7 #10 C6 3 67 37 37 1 179.860 0.000 0.000 1.800 0.000 C1 N1 #1 C7 #10 C8 3 67 37 37 1 -0.120 0.000 0.000 1.800 0.000 C1 C2 #4 C8 #11 C3 3 3 37 37 1 -179.893 0.000 0.000 2.500 0.000 C1 C2 #4 C8 #11 C7 3 3 37 37 1 0.351 0.000 0.000 2.500 0.000 C1 C9 #12 O4 #14 C10 3 3 6 1 2 -179.674 0.000 0.000 5.500 0.000 C2 C1 #3 N1 #1 C7 3 3 67 37 0 0.345 0.000 0.000 12.000 0.000 C2 C1 #3 C9 #12 O3 3 3 3 7 1 -88.686 0.600 0.000 0.600 0.000 C2 C1 #3 C9 #12 O4 3 3 3 6 1 89.852 0.600 0.000 0.600 0.000 C2 C8 #11 C3 #6 C4 3 37 37 37 0 -179.798 0.000 0.000 7.000 0.000 C2 C8 #11 C3 #6 H1 3 37 37 5 0 0.217 0.000 0.000 7.000 0.000 C2 C8 #11 C7 #10 C6 3 37 37 37 0 179.856 0.000 0.000 7.000 0.000 O2 C2 #4 C1 #3 C9 7 3 3 3 1 -1.445 0.000 0.000 0.600 0.000 O2 C2 #4 C8 #11 C3 7 3 37 37 1 0.883 0.001 0.000 2.256 0.000 O2 C2 #4 C8 #11 C7 7 3 37 37 1 -178.873 0.001 0.000 2.256 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H3 37 37 37 5 0 -179.968 0.000 0.000 7.000 0.000 C3 C8 #11 C7 #10 C6 37 37 37 37 0 0.071 0.000 0.000 7.000 0.000 C4 C3 #6 C8 #11 C7 37 37 37 37 0 -0.077 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 C7 37 37 37 37 0 -0.014 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 H4 37 37 37 5 0 -179.973 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 C8 37 37 37 37 0 0.039 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 H1 37 37 37 5 0 -179.976 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 C8 37 37 37 37 0 -0.022 0.000 0.000 7.000 0.000 C6 C5 #8 C4 #7 H2 37 37 37 5 0 179.993 0.000 0.000 7.000 0.000 C7 N1 #1 C1 #3 C9 37 67 3 3 0 -179.418 0.001 0.000 12.000 0.000 C7 C6 #9 C5 #8 H3 37 37 37 5 0 179.959 0.000 0.000 7.000 0.000 C7 C8 #11 C3 #6 H1 37 37 37 5 0 179.938 0.000 0.000 7.000 0.000 C8 C2 #4 C1 #3 C9 37 3 3 3 1 179.288 0.000 0.000 0.600 0.000 C8 C3 #6 C4 #7 H2 37 37 37 5 0 -179.948 0.000 0.000 7.000 0.000 C8 C7 #10 C6 #9 H4 37 37 37 5 0 179.936 0.000 0.000 7.000 0.000 C9 O4 #14 C10 #15 H5 3 6 1 5 0 62.185 0.418 0.572 0.000 -0.304 C9 O4 #14 C10 #15 H6 3 6 1 5 0 -60.721 0.426 0.572 0.000 -0.304 C9 O4 #14 C10 #15 H7 3 6 1 5 0 -179.278 0.000 0.572 0.000 -0.304 O3 C9 #12 O4 #14 C10 7 3 6 1 0 -1.297 -0.248 0.682 7.184 -0.935 H1 C3 #6 C4 #7 H2 5 37 37 5 0 0.037 0.000 0.000 7.000 0.000 H2 C4 #7 C5 #8 H3 5 37 37 5 0 0.019 0.000 0.000 7.000 0.000 H3 C5 #8 C6 #9 H4 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.0072 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -49.148 17.568 37.974 -20.406 -69.711 2.995 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #2 3.509 -0.039 0.200 -0.239 -21.429 3.823 0.068 O2 #5 N1 #1 3.417 -0.049 0.184 -0.232 -26.901 3.686 0.071 C3 #6 N1 #1 3.628 -0.016 0.253 -0.269 -6.674 4.035 0.067 C3 #6 C1 #3 3.711 -0.025 0.229 -0.254 -0.040 4.095 0.067 C3 #6 O2 #5 3.137 0.353 0.866 -0.513 6.681 3.916 0.061 C4 #7 N1 #1 4.170 -0.064 0.044 -0.108 -7.755 4.035 0.067 C4 #7 C1 #3 4.630 -0.046 0.013 -0.060 -0.043 4.095 0.067 C4 #7 C2 #4 3.782 -0.043 0.182 -0.225 -4.717 4.095 0.067 C4 #7 O2 #5 4.494 -0.039 0.010 -0.049 6.249 3.916 0.061 C5 #8 N1 #1 3.747 -0.047 0.171 -0.218 -6.464 4.035 0.067 C5 #8 O1 #2 4.371 -0.049 0.018 -0.067 7.132 3.955 0.064 C5 #8 C1 #3 4.575 -0.049 0.016 -0.065 -0.043 4.095 0.067 C5 #8 C2 #4 4.167 -0.066 0.053 -0.119 -5.714 4.095 0.067 C6 #9 O1 #2 2.992 0.893 1.678 -0.784 7.773 3.955 0.064 C6 #9 C1 #3 3.573 0.036 0.361 -0.326 -0.041 4.095 0.067 C6 #9 C2 #4 3.591 0.025 0.340 -0.315 -4.964 4.095 0.067 C6 #9 C3 #6 2.855 3.199 4.815 -1.616 1.929 4.193 0.068 C7 #10 O2 #5 3.442 0.018 0.300 -0.282 1.138 3.916 0.061 C7 #10 C4 #7 2.751 4.607 6.654 -2.047 0.373 4.193 0.068 C8 #11 O1 #2 3.521 -0.002 0.273 -0.274 -3.805 3.955 0.064 C8 #11 C5 #8 2.745 4.703 6.780 -2.076 -1.152 4.193 0.068 C9 #12 O1 #2 2.803 1.418 2.435 -1.017 -39.790 3.823 0.068 C9 #12 O2 #5 3.133 0.191 0.632 -0.441 -32.107 3.776 0.066 C9 #12 C7 #10 3.628 0.006 0.301 -0.295 -1.365 4.095 0.067 C9 #12 C8 #11 3.786 -0.044 0.179 -0.223 4.030 4.095 0.067 O3 #13 N1 #1 3.153 0.091 0.483 -0.392 -29.123 3.686 0.071 O3 #13 O1 #2 3.392 -0.068 0.140 -0.208 34.813 3.559 0.076 O3 #13 C2 #4 3.418 -0.024 0.227 -0.251 -19.802 3.776 0.066 O3 #13 O2 #5 3.735 -0.066 0.032 -0.098 28.506 3.493 0.076 O3 #13 C7 #10 4.372 -0.045 0.014 -0.059 1.198 3.916 0.061 O4 #14 N1 #1 3.063 0.237 0.739 -0.502 -22.604 3.712 0.072 O4 #14 O1 #2 3.323 -0.051 0.201 -0.252 26.799 3.590 0.076 O4 #14 C2 #4 3.326 0.029 0.348 -0.319 -15.348 3.799 0.067 O4 #14 O2 #5 3.658 -0.072 0.048 -0.120 21.952 3.526 0.076 O4 #14 C7 #10 4.248 -0.053 0.023 -0.076 0.930 3.936 0.063 O4 #14 C8 #11 4.404 -0.045 0.014 -0.060 -2.763 3.936 0.063 C10 #15 N1 #1 4.356 -0.050 0.016 -0.066 13.866 3.891 0.070 C10 #15 O1 #2 4.385 -0.043 0.010 -0.053 -13.272 3.795 0.069 C10 #15 C1 #3 3.590 -0.026 0.232 -0.257 0.077 3.961 0.068 C10 #15 O3 #13 2.713 1.605 2.678 -1.073 -14.386 3.747 0.067 H1 #16 C2 #4 2.922 0.149 0.374 -0.226 6.081 3.633 0.027 H1 #16 O2 #5 3.046 -0.025 0.092 -0.117 -9.171 3.280 0.036 H1 #16 C5 #8 3.439 -0.009 0.084 -0.093 -1.606 3.793 0.025 H1 #16 C6 #9 3.940 -0.023 0.015 -0.038 -1.872 3.793 0.025 H1 #16 C7 #10 3.408 -0.006 0.093 -0.099 -0.302 3.793 0.025 H2 #17 C6 #9 3.425 -0.008 0.088 -0.096 -1.612 3.793 0.025 H2 #17 C7 #10 3.840 -0.024 0.021 -0.045 -0.359 3.793 0.025 H2 #17 C8 #11 3.357 0.003 0.112 -0.109 0.945 3.793 0.025 H2 #17 H1 #16 2.508 0.041 0.170 -0.129 2.190 2.970 0.022 H3 #18 C3 #6 3.424 -0.008 0.088 -0.096 -1.613 3.793 0.025 H3 #18 C7 #10 3.361 0.002 0.110 -0.108 -0.307 3.793 0.025 H3 #18 C8 #11 3.834 -0.024 0.021 -0.046 1.106 3.793 0.025 H3 #18 H2 #17 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H4 #19 N1 #1 2.841 0.160 0.407 -0.248 8.489 3.526 0.030 H4 #19 O1 #2 2.819 0.081 0.300 -0.219 -10.989 3.368 0.034 H4 #19 C3 #6 3.941 -0.023 0.015 -0.038 -1.872 3.793 0.025 H4 #19 C4 #7 3.439 -0.010 0.083 -0.093 -1.606 3.793 0.025 H4 #19 C8 #11 3.408 -0.005 0.093 -0.099 0.931 3.793 0.025 H4 #19 H3 #18 2.504 0.042 0.173 -0.131 2.194 2.970 0.022 H5 #20 C9 #12 2.623 0.685 1.136 -0.451 0.000 3.633 0.027 H5 #20 O3 #13 2.718 0.109 0.354 -0.246 0.000 3.280 0.036 H6 #21 C9 #12 2.613 0.716 1.178 -0.462 0.000 3.633 0.027 H6 #21 O3 #13 2.713 0.113 0.362 -0.248 0.000 3.280 0.036 H7 #22 C9 #12 3.233 0.000 0.117 -0.117 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-AMINO-1,1-DIFLUOROPHOSPHONIC ACID 981051417 New Structure Name/Conformational Index: JEMHIS ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 O1 #2 OPO2 O2 #3 O2P O3 #4 O2P F1 #5 F C1 #6 CR F2 #7 F N1 #8 NR+ C2 #9 CR H1 #10 HOP H2 #11 HNR+ H3 #12 HNR+ H4 #13 HNR+ H5 #14 HC H6 #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 32 F1 #5 11 C1 #6 1 F2 #7 11 N1 #8 34 C2 #9 1 H1 #10 24 H2 #11 36 H3 #12 36 H4 #13 36 H5 #14 5 H6 #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 -0.500 O3 #4 -0.500 F1 #5 0.000 C1 #6 0.000 F2 #7 0.000 N1 #8 1.000 C2 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.171 O1 #2 -0.771 O2 #3 -0.950 O3 #4 -0.950 F1 #5 -0.340 C1 #6 0.680 F2 #7 -0.340 N1 #8 -0.853 C2 #9 0.503 H1 #10 0.500 H2 #11 0.450 H3 #12 0.450 H4 #13 0.450 H5 #14 0.000 H6 #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -8.33007 Bond Stretching 0.50076 Angle Bending 12.71599 Out-of-Plane Bending 0.00000 Stretch-Bend -0.82055 Bond Torsion Rotatable Bonds -12.50154 Ring Bonds 0.00000 Total Torsion -12.50154 Nonbonded vdW Repulsion 8.18058 vdW Attraction -6.63087 Net vdW 1.54971 Electrostatic -9.77444 RMS gradient = 1.72E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 6 0 1.623 1.630 -0.007 0.016 5.243 P1 #1 O2 #3 25 32 0 1.509 1.510 -0.001 0.001 8.296 P1 #1 O3 #4 25 32 0 1.502 1.510 -0.008 0.039 8.296 P1 #1 C1 #6 25 1 0 1.784 1.810 -0.026 0.150 2.980 O1 #2 H1 #10 6 24 0 0.978 0.981 -0.003 0.004 7.403 F1 #5 C1 #6 11 1 0 1.357 1.360 -0.003 0.003 6.011 C1 #6 F2 #7 1 11 0 1.356 1.360 -0.004 0.006 6.011 C1 #6 C2 #9 1 1 0 1.506 1.508 -0.002 0.001 4.258 N1 #8 C2 #9 34 1 0 1.512 1.480 0.032 0.271 3.844 N1 #8 H2 #11 34 36 0 1.024 1.028 -0.004 0.008 6.163 N1 #8 H3 #12 34 36 0 1.030 1.028 0.002 0.002 6.163 N1 #8 H4 #13 34 36 0 1.030 1.028 0.002 0.001 6.163 C2 #9 H5 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #9 H6 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.5008 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 103.971 109.688 -5.717 1.118 1.501 O1 P1 #1 O3 6 25 32 0 104.911 109.688 -4.777 0.776 1.501 O1 P1 #1 C1 6 25 1 0 101.429 98.288 3.141 0.295 1.394 O2 P1 #1 O3 32 25 32 0 122.031 122.857 -0.826 0.019 1.248 O2 P1 #1 C1 32 25 1 0 108.157 107.891 0.266 0.002 1.186 O3 P1 #1 C1 32 25 1 0 113.736 107.891 5.845 0.852 1.186 P1 O1 #2 H1 25 6 24 0 104.934 118.533 -13.599 2.695 0.607 P1 C1 #6 F1 25 1 11 0 108.322 97.532 10.790 2.936 1.244 P1 C1 #6 F2 25 1 11 0 108.879 97.532 11.347 3.233 1.244 P1 C1 #6 C2 25 1 1 0 112.052 112.356 -0.304 0.002 0.803 F1 C1 #6 F2 11 1 11 0 107.721 106.081 1.640 0.095 1.638 F1 C1 #6 C2 11 1 1 0 109.553 108.313 1.240 0.041 1.225 F2 C1 #6 C2 11 1 1 0 110.199 108.313 1.886 0.094 1.225 C2 N1 #8 H2 1 34 36 0 111.777 111.206 0.571 0.004 0.576 C2 N1 #8 H3 1 34 36 0 108.839 111.206 -2.367 0.072 0.576 C2 N1 #8 H4 1 34 36 0 109.256 111.206 -1.950 0.049 0.576 H2 N1 #8 H3 36 34 36 0 109.627 107.787 1.840 0.042 0.578 H2 N1 #8 H4 36 34 36 0 109.951 107.787 2.164 0.058 0.578 H3 N1 #8 H4 36 34 36 0 107.279 107.787 -0.508 0.003 0.578 C1 C2 #9 N1 1 1 34 0 109.322 106.493 2.829 0.203 1.179 C1 C2 #9 H5 1 1 5 0 112.373 110.549 1.824 0.046 0.636 C1 C2 #9 H6 1 1 5 0 112.535 110.549 1.986 0.054 0.636 N1 C2 #9 H5 34 1 5 0 106.141 106.224 -0.083 0.000 0.872 N1 C2 #9 H6 34 1 5 0 105.775 106.224 -0.449 0.004 0.872 H5 C2 #9 H6 5 1 5 0 110.278 108.836 1.442 0.023 0.516 TOTAL ANGLE STRAIN ENERGY = 12.7160 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 103.971 -5.717 -0.007 0.028 0.300 O2 P1 #1 O1 32 25 6 0 103.971 -5.717 -0.001 0.004 0.300 O1 P1 #1 O3 6 25 32 0 104.911 -4.777 -0.007 0.024 0.300 O3 P1 #1 O1 32 25 6 0 104.911 -4.777 -0.008 0.029 0.300 O1 P1 #1 C1 6 25 1 0 101.429 3.141 -0.007 -0.016 0.300 C1 P1 #1 O1 1 25 6 0 101.429 3.141 -0.026 -0.061 0.300 O2 P1 #1 O3 32 25 32 0 122.031 -0.826 -0.001 0.001 0.300 O3 P1 #1 O2 32 25 32 0 122.031 -0.826 -0.008 0.005 0.300 O2 P1 #1 C1 32 25 1 0 108.157 0.266 -0.001 0.000 0.300 C1 P1 #1 O2 1 25 32 0 108.157 0.266 -0.026 -0.005 0.300 O3 P1 #1 C1 32 25 1 0 113.736 5.845 -0.008 -0.035 0.300 C1 P1 #1 O3 1 25 32 0 113.736 5.845 -0.026 -0.113 0.300 P1 O1 #2 H1 25 6 24 0 104.934 -13.599 -0.007 0.078 0.350 H1 O1 #2 P1 24 6 25 0 104.934 -13.599 -0.003 0.005 0.050 P1 C1 #6 F1 25 1 11 0 108.322 10.790 -0.026 -0.349 0.500 F1 C1 #6 P1 11 1 25 0 108.322 10.790 -0.003 -0.021 0.300 P1 C1 #6 F2 25 1 11 0 108.879 11.347 -0.026 -0.367 0.500 F2 C1 #6 P1 11 1 25 0 108.879 11.347 -0.004 -0.031 0.300 P1 C1 #6 C2 25 1 1 0 112.052 -0.304 -0.026 0.010 0.500 C2 C1 #6 P1 1 1 25 0 112.052 -0.304 -0.002 0.000 0.300 F1 C1 #6 F2 11 1 11 0 107.721 1.640 -0.003 -0.006 0.586 F2 C1 #6 F1 11 1 11 0 107.721 1.640 -0.004 -0.009 0.586 F1 C1 #6 C2 11 1 1 0 109.553 1.240 -0.003 -0.005 0.633 C2 C1 #6 F1 1 1 11 0 109.553 1.240 -0.002 -0.001 0.209 F2 C1 #6 C2 11 1 1 0 110.199 1.886 -0.004 -0.011 0.633 C2 C1 #6 F2 1 1 11 0 110.199 1.886 -0.002 -0.002 0.209 C2 N1 #8 H2 1 34 36 0 111.777 0.571 0.032 0.007 0.160 H2 N1 #8 C2 36 34 1 0 111.777 0.571 -0.004 0.000 -0.009 C2 N1 #8 H3 1 34 36 0 108.839 -2.367 0.032 -0.031 0.160 H3 N1 #8 C2 36 34 1 0 108.839 -2.367 0.002 0.000 -0.009 C2 N1 #8 H4 1 34 36 0 109.256 -1.950 0.032 -0.025 0.160 H4 N1 #8 C2 36 34 1 0 109.256 -1.950 0.002 0.000 -0.009 H2 N1 #8 H3 36 34 36 0 109.627 1.840 -0.004 -0.002 0.087 H3 N1 #8 H2 36 34 36 0 109.627 1.840 0.002 0.001 0.087 H2 N1 #8 H4 36 34 36 0 109.951 2.164 -0.004 -0.002 0.087 H4 N1 #8 H2 36 34 36 0 109.951 2.164 0.002 0.001 0.087 H3 N1 #8 H4 36 34 36 0 107.279 -0.508 0.002 0.000 0.087 H4 N1 #8 H3 36 34 36 0 107.279 -0.508 0.002 0.000 0.087 C1 C2 #9 N1 1 1 34 0 109.322 2.829 -0.002 -0.003 0.236 N1 C2 #9 C1 34 1 1 0 109.322 2.829 0.032 0.100 0.436 C1 C2 #9 H5 1 1 5 0 112.373 1.824 -0.002 -0.002 0.227 H5 C2 #9 C1 5 1 1 0 112.373 1.824 0.000 0.000 0.070 C1 C2 #9 H6 1 1 5 0 112.535 1.986 -0.002 -0.002 0.227 H6 C2 #9 C1 5 1 1 0 112.535 1.986 0.000 0.000 0.070 N1 C2 #9 H5 34 1 5 0 106.141 -0.083 0.032 -0.002 0.342 H5 C2 #9 N1 5 1 34 0 106.141 -0.083 0.000 0.000 -0.003 N1 C2 #9 H6 34 1 5 0 105.775 -0.449 0.032 -0.012 0.342 H6 C2 #9 N1 5 1 34 0 105.775 -0.449 0.000 0.000 -0.003 H5 C2 #9 H6 5 1 5 0 110.278 1.442 0.000 0.000 0.115 H6 C2 #9 H5 5 1 5 0 110.278 1.442 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.8205 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #6 C2 #9 N1 25 1 1 34 0 -179.464 0.000 0.000 0.000 0.300 P1 C1 #6 C2 #9 H5 25 1 1 5 0 62.962 0.002 0.000 0.000 0.295 P1 C1 #6 C2 #9 H6 25 1 1 5 0 -62.246 0.001 0.000 0.000 0.295 O1 P1 #1 C1 #6 F1 6 25 1 11 0 168.447 0.027 0.000 0.000 0.300 O1 P1 #1 C1 #6 F2 6 25 1 11 0 51.568 0.014 0.000 0.000 0.300 O1 P1 #1 C1 #6 C2 6 25 1 1 0 -70.588 0.022 0.000 0.000 0.300 O2 P1 #1 O1 #2 H1 32 25 6 24 0 73.527 -6.810 -5.891 -3.332 0.290 O2 P1 #1 C1 #6 F1 32 25 1 11 0 -82.556 0.093 0.000 0.000 0.300 O2 P1 #1 C1 #6 F2 32 25 1 11 0 160.566 0.071 0.000 0.000 0.300 O2 P1 #1 C1 #6 C2 32 25 1 1 0 38.409 0.174 0.000 0.288 0.218 O3 P1 #1 O1 #2 H1 32 25 6 24 0 -55.660 -6.875 -5.891 -3.332 0.290 O3 P1 #1 C1 #6 F1 32 25 1 11 0 56.380 0.003 0.000 0.000 0.300 O3 P1 #1 C1 #6 F2 32 25 1 11 0 -60.498 0.000 0.000 0.000 0.300 O3 P1 #1 C1 #6 C2 32 25 1 1 0 177.345 0.002 0.000 0.288 0.218 F1 C1 #6 C2 #9 N1 11 1 1 34 0 -59.213 0.000 0.000 0.000 0.300 F1 C1 #6 C2 #9 H5 11 1 1 5 0 -176.787 0.004 0.000 0.516 0.291 F1 C1 #6 C2 #9 H6 11 1 1 5 0 58.005 0.372 0.000 0.516 0.291 C1 P1 #1 O1 #2 H1 1 25 6 24 0 -174.268 0.015 0.000 0.000 0.650 C1 C2 #9 N1 #8 H2 1 1 34 36 0 179.707 0.000 0.000 0.000 0.187 C1 C2 #9 N1 #8 H3 1 1 34 36 0 58.476 0.000 0.000 0.000 0.187 C1 C2 #9 N1 #8 H4 1 1 34 36 0 -58.372 0.000 0.000 0.000 0.187 F2 C1 #6 C2 #9 N1 11 1 1 34 0 59.135 0.000 0.000 0.000 0.300 F2 C1 #6 C2 #9 H5 11 1 1 5 0 -58.439 0.375 0.000 0.516 0.291 F2 C1 #6 C2 #9 H6 11 1 1 5 0 176.353 0.005 0.000 0.516 0.291 H2 N1 #8 C2 #9 H5 36 34 1 5 0 -58.869 0.000 0.000 0.000 0.259 H2 N1 #8 C2 #9 H6 36 34 1 5 0 58.303 0.001 0.000 0.000 0.259 H3 N1 #8 C2 #9 H5 36 34 1 5 0 179.900 0.000 0.000 0.000 0.259 H3 N1 #8 C2 #9 H6 36 34 1 5 0 -62.928 0.002 0.000 0.000 0.259 H4 N1 #8 C2 #9 H5 36 34 1 5 0 63.053 0.002 0.000 0.000 0.259 H4 N1 #8 C2 #9 H6 36 34 1 5 0 -179.775 0.000 0.000 0.000 0.259 TOTAL TORSION STRAIN ENERGY = -12.5015 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -20.726 1.550 8.181 -6.631 -9.774 -12.502 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS F1 #5 O1 #2 3.824 -0.044 0.011 -0.055 16.856 3.331 0.068 F1 #5 O2 #3 3.229 -0.061 0.115 -0.175 24.533 3.374 0.066 F1 #5 O3 #4 3.085 -0.034 0.202 -0.236 25.661 3.374 0.066 F2 #7 O1 #2 2.849 0.087 0.461 -0.375 22.527 3.331 0.068 F2 #7 O2 #3 3.799 -0.046 0.014 -0.060 20.903 3.374 0.066 F2 #7 O3 #4 3.130 -0.046 0.169 -0.215 25.298 3.374 0.066 N1 #8 P1 #1 4.081 -0.118 0.057 -0.175 -60.230 3.816 0.136 N1 #8 F1 #5 2.804 0.442 0.971 -0.529 25.312 3.568 0.055 N1 #8 F2 #7 2.814 0.417 0.934 -0.516 25.220 3.568 0.055 C2 #9 O1 #2 3.184 0.128 0.535 -0.408 -29.869 3.771 0.068 C2 #9 O2 #3 2.970 0.587 1.264 -0.677 -39.409 3.795 0.069 C2 #9 O3 #4 4.050 -0.060 0.030 -0.090 -29.027 3.795 0.069 H1 #10 O3 #4 2.563 -0.018 0.013 -0.031 -45.273 2.494 0.019 H1 #10 C1 #6 3.494 -0.029 0.014 -0.043 23.891 3.276 0.033 H2 #11 C1 #6 3.368 -0.032 0.023 -0.055 22.298 3.276 0.033 H3 #12 C1 #6 2.648 0.163 0.426 -0.263 28.245 3.276 0.033 H4 #13 C1 #6 2.653 0.158 0.418 -0.260 28.193 3.276 0.033 H5 #14 P1 #1 2.993 0.043 0.349 -0.305 0.000 3.449 0.061 H5 #14 O1 #2 2.857 0.038 0.228 -0.190 0.000 3.325 0.035 H5 #14 O2 #3 3.225 -0.032 0.060 -0.091 0.000 3.368 0.034 H5 #14 F1 #5 3.300 -0.030 0.011 -0.041 0.000 2.981 0.040 H5 #14 F2 #7 2.648 0.001 0.174 -0.173 0.000 2.981 0.040 H5 #14 H2 #11 2.408 0.020 0.131 -0.111 0.000 2.792 0.021 H5 #14 H3 #12 2.952 -0.019 0.010 -0.029 0.000 2.792 0.021 H5 #14 H4 #13 2.402 0.022 0.134 -0.113 0.000 2.792 0.021 H6 #15 P1 #1 2.989 0.046 0.354 -0.308 0.000 3.449 0.061 H6 #15 O2 #3 2.676 0.230 0.536 -0.307 0.000 3.368 0.034 H6 #15 F1 #5 2.636 0.006 0.184 -0.178 0.000 2.981 0.040 H6 #15 F2 #7 3.306 -0.030 0.010 -0.040 0.000 2.981 0.040 H6 #15 H2 #11 2.398 0.023 0.137 -0.114 0.000 2.792 0.021 H6 #15 H3 #12 2.390 0.026 0.143 -0.116 0.000 2.792 0.021 H6 #15 H4 #13 2.952 -0.019 0.010 -0.029 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-TRIFLUOROMETHYL-5-PERFLUOROETHYL-7,7-DIFLUORO-2,3-DIHYDRO 981051417 New Structure Name/Conformational Index: JEMWUT RING 1 HAS 1 SUBRINGS ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR C1 #2 CR C2 #3 CR O2 #4 OC=C C3 #5 C=C C4 #6 C=C C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 CR F1 #11 F F2 #12 F F3 #13 F F4 #14 F F5 #15 F F6 #16 F F7 #17 F F8 #18 F F9 #19 F F10 #20 F H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C1 #2 1 C2 #3 1 O2 #4 6 C3 #5 2 C4 #6 2 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 1 F1 #11 11 F2 #12 11 F3 #13 11 F4 #14 11 F5 #15 11 F6 #16 11 F7 #17 11 F8 #18 11 F9 #19 11 F10 #20 11 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 F1 #11 0.000 F2 #12 0.000 F3 #13 0.000 F4 #14 0.000 F5 #15 0.000 F6 #16 0.000 F7 #17 0.000 F8 #18 0.000 F9 #19 0.000 F10 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.560 C1 #2 0.280 C2 #3 0.280 O2 #4 -0.357 C3 #5 -0.061 C4 #6 -0.276 C5 #7 1.098 C6 #8 0.818 C7 #9 1.020 C8 #10 1.158 F1 #11 -0.340 F2 #12 -0.340 F3 #13 -0.340 F4 #14 -0.340 F5 #15 -0.340 F6 #16 -0.340 F7 #17 -0.340 F8 #18 -0.340 F9 #19 -0.340 F10 #20 -0.340 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 27.84543 Bond Stretching 2.07250 Angle Bending 11.07374 Out-of-Plane Bending 0.00952 Stretch-Bend 0.65443 Bond Torsion Rotatable Bonds -5.36105 Ring Bonds 2.15628 Total Torsion -3.20477 Nonbonded vdW Repulsion 44.92868 vdW Attraction -27.10778 Net vdW 17.82091 Electrostatic -0.58089 RMS gradient = 2.64E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 6 1 0 1.422 1.418 0.004 0.006 5.047 O1 #1 C5 #7 6 1 0 1.417 1.418 -0.001 0.000 5.047 C1 #2 C2 #3 1 1 0 1.524 1.508 0.016 0.075 4.258 C1 #2 H1 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #2 H2 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #3 O2 #4 1 6 0 1.431 1.418 0.013 0.062 5.047 C2 #3 H3 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 C2 #3 H4 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 O2 #4 C3 #5 6 2 0 1.392 1.373 0.019 0.139 5.520 C3 #5 C4 #6 2 2 0 1.360 1.333 0.027 0.483 9.505 C3 #5 C6 #8 2 1 0 1.536 1.482 0.054 0.858 4.539 C4 #6 C5 #7 2 1 0 1.484 1.482 0.002 0.001 4.539 C4 #6 C8 #10 2 1 0 1.485 1.482 0.003 0.002 4.539 C5 #7 F9 #19 1 11 0 1.356 1.360 -0.004 0.008 6.011 C5 #7 F10 #20 1 11 0 1.357 1.360 -0.003 0.004 6.011 C6 #8 C7 #9 1 1 0 1.541 1.508 0.033 0.308 4.258 C6 #8 F1 #11 1 11 0 1.365 1.360 0.005 0.011 6.011 C6 #8 F2 #12 1 11 0 1.371 1.360 0.011 0.049 6.011 C7 #9 F3 #13 1 11 0 1.355 1.360 -0.005 0.010 6.011 C7 #9 F4 #14 1 11 0 1.357 1.360 -0.003 0.004 6.011 C7 #9 F5 #15 1 11 0 1.358 1.360 -0.002 0.002 6.011 C8 #10 F6 #16 1 11 0 1.358 1.360 -0.002 0.002 6.011 C8 #10 F7 #17 1 11 0 1.356 1.360 -0.004 0.007 6.011 C8 #10 F8 #18 1 11 0 1.352 1.360 -0.008 0.029 6.011 TOTAL BOND STRAIN ENERGY = 2.0725 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C5 1 6 1 0 114.324 106.926 7.398 1.362 1.197 O1 C1 #2 C2 6 1 1 0 113.295 108.133 5.162 0.559 0.992 O1 C1 #2 H1 6 1 5 0 109.879 108.577 1.302 0.029 0.781 O1 C1 #2 H2 6 1 5 0 106.061 108.577 -2.516 0.110 0.781 C2 C1 #2 H1 1 1 5 0 110.878 110.549 0.329 0.002 0.636 C2 C1 #2 H2 1 1 5 0 109.224 110.549 -1.325 0.025 0.636 H1 C1 #2 H2 5 1 5 0 107.215 108.836 -1.621 0.030 0.516 C1 C2 #3 O2 1 1 6 0 110.671 108.133 2.538 0.138 0.992 C1 C2 #3 H3 1 1 5 0 112.336 110.549 1.787 0.044 0.636 C1 C2 #3 H4 1 1 5 0 109.294 110.549 -1.255 0.022 0.636 O2 C2 #3 H3 6 1 5 0 110.310 108.577 1.733 0.051 0.781 O2 C2 #3 H4 6 1 5 0 107.822 108.577 -0.755 0.010 0.781 H3 C2 #3 H4 5 1 5 0 106.208 108.836 -2.628 0.080 0.516 C2 O2 #4 C3 1 6 2 0 116.088 103.614 12.474 3.011 0.967 O2 C3 #5 C4 6 2 2 0 123.641 121.267 2.374 0.136 1.117 O2 C3 #5 C6 6 2 1 0 111.532 115.518 -3.986 0.415 1.160 C4 C3 #5 C6 2 2 1 0 124.757 122.141 2.616 0.099 0.672 C3 C4 #6 C5 2 2 1 0 126.103 122.141 3.962 0.225 0.672 C3 C4 #6 C8 2 2 1 0 125.646 122.141 3.505 0.177 0.672 C5 C4 #6 C8 1 2 1 0 108.249 118.043 -9.794 1.690 0.752 O1 C5 #7 C4 6 1 2 0 112.412 108.699 3.713 0.316 1.074 O1 C5 #7 F9 6 1 11 0 105.068 106.900 -1.832 0.119 1.593 O1 C5 #7 F10 6 1 11 0 108.525 106.900 1.625 0.091 1.593 C4 C5 #7 F9 2 1 11 0 112.191 110.419 1.772 0.081 1.192 C4 C5 #7 F10 2 1 11 0 111.655 110.419 1.236 0.040 1.192 F9 C5 #7 F10 11 1 11 0 106.598 106.081 0.517 0.010 1.638 C3 C6 #8 C7 2 1 1 0 113.154 109.445 3.709 0.216 0.736 C3 C6 #8 F1 2 1 11 0 110.406 110.419 -0.013 0.000 1.192 C3 C6 #8 F2 2 1 11 0 108.848 110.419 -1.571 0.065 1.192 C7 C6 #8 F1 1 1 11 0 110.706 108.313 2.393 0.151 1.225 C7 C6 #8 F2 1 1 11 0 109.253 108.313 0.940 0.024 1.225 F1 C6 #8 F2 11 1 11 0 104.056 106.081 -2.025 0.149 1.638 C6 C7 #9 F3 1 1 11 0 112.108 108.313 3.795 0.376 1.225 C6 C7 #9 F4 1 1 11 0 111.953 108.313 3.640 0.347 1.225 C6 C7 #9 F5 1 1 11 0 112.093 108.313 3.780 0.374 1.225 F3 C7 #9 F4 11 1 11 0 107.066 106.081 0.985 0.035 1.638 F3 C7 #9 F5 11 1 11 0 106.892 106.081 0.811 0.023 1.638 F4 C7 #9 F5 11 1 11 0 106.359 106.081 0.278 0.003 1.638 C4 C8 #10 F6 2 1 11 0 111.655 110.419 1.236 0.040 1.192 C4 C8 #10 F7 2 1 11 0 112.868 110.419 2.449 0.154 1.192 C4 C8 #10 F8 2 1 11 0 112.186 110.419 1.767 0.081 1.192 F6 C8 #10 F7 11 1 11 0 104.943 106.081 -1.138 0.047 1.638 F6 C8 #10 F8 11 1 11 0 107.189 106.081 1.108 0.044 1.638 F7 C8 #10 F8 11 1 11 0 107.559 106.081 1.478 0.078 1.638 TOTAL ANGLE STRAIN ENERGY = 11.0737 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C5 1 6 1 0 114.324 7.398 0.004 0.024 0.309 C5 O1 #1 C1 1 6 1 0 114.324 7.398 -0.001 -0.003 0.309 O1 C1 #2 C2 6 1 1 0 113.295 5.162 0.004 0.022 0.417 C2 C1 #2 O1 1 1 6 0 113.295 5.162 0.016 0.036 0.173 O1 C1 #2 H1 6 1 5 0 109.879 1.302 0.004 0.006 0.436 H1 C1 #2 O1 5 1 6 0 109.879 1.302 0.002 0.000 0.013 O1 C1 #2 H2 6 1 5 0 106.061 -2.516 0.004 -0.011 0.436 H2 C1 #2 O1 5 1 6 0 106.061 -2.516 0.002 0.000 0.013 C2 C1 #2 H1 1 1 5 0 110.878 0.329 0.016 0.003 0.227 H1 C1 #2 C2 5 1 1 0 110.878 0.329 0.002 0.000 0.070 C2 C1 #2 H2 1 1 5 0 109.224 -1.325 0.016 -0.012 0.227 H2 C1 #2 C2 5 1 1 0 109.224 -1.325 0.002 -0.001 0.070 H1 C1 #2 H2 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115 H2 C1 #2 H1 5 1 5 0 107.215 -1.621 0.002 -0.001 0.115 C1 C2 #3 O2 1 1 6 0 110.671 2.538 0.016 0.018 0.173 O2 C2 #3 C1 6 1 1 0 110.671 2.538 0.013 0.035 0.417 C1 C2 #3 H3 1 1 5 0 112.336 1.787 0.016 0.016 0.227 H3 C2 #3 C1 5 1 1 0 112.336 1.787 0.004 0.001 0.070 C1 C2 #3 H4 1 1 5 0 109.294 -1.255 0.016 -0.011 0.227 H4 C2 #3 C1 5 1 1 0 109.294 -1.255 0.003 -0.001 0.070 O2 C2 #3 H3 6 1 5 0 110.310 1.733 0.013 0.025 0.436 H3 C2 #3 O2 5 1 6 0 110.310 1.733 0.004 0.000 0.013 O2 C2 #3 H4 6 1 5 0 107.822 -0.755 0.013 -0.011 0.436 H4 C2 #3 O2 5 1 6 0 107.822 -0.755 0.003 0.000 0.013 H3 C2 #3 H4 5 1 5 0 106.208 -2.628 0.004 -0.003 0.115 H4 C2 #3 H3 5 1 5 0 106.208 -2.628 0.003 -0.002 0.115 C2 O2 #4 C3 1 6 2 0 116.088 12.474 0.013 0.065 0.157 C3 O2 #4 C2 2 6 1 0 116.088 12.474 0.019 0.224 0.375 O2 C3 #5 C4 6 2 2 0 123.641 2.374 0.019 0.065 0.576 C4 C3 #5 O2 2 2 6 0 123.641 2.374 0.027 0.019 0.118 O2 C3 #5 C6 6 2 1 0 111.532 -3.986 0.019 -0.057 0.300 C6 C3 #5 O2 1 2 6 0 111.532 -3.986 0.054 -0.162 0.300 C4 C3 #5 C6 2 2 1 0 124.757 2.616 0.027 0.037 0.207 C6 C3 #5 C4 1 2 2 0 124.757 2.616 0.054 0.072 0.203 C3 C4 #6 C5 2 2 1 0 126.103 3.962 0.027 0.056 0.207 C5 C4 #6 C3 1 2 2 0 126.103 3.962 0.002 0.003 0.203 C3 C4 #6 C8 2 2 1 0 125.646 3.505 0.027 0.050 0.207 C8 C4 #6 C3 1 2 2 0 125.646 3.505 0.003 0.005 0.203 C5 C4 #6 C8 1 2 1 0 108.249 -9.794 0.002 -0.010 0.250 C8 C4 #6 C5 1 2 1 0 108.249 -9.794 0.003 -0.016 0.250 O1 C5 #7 C4 6 1 2 0 112.412 3.713 -0.001 -0.002 0.387 C4 C5 #7 O1 2 1 6 0 112.412 3.713 0.002 0.003 0.183 O1 C5 #7 F9 6 1 11 0 105.068 -1.832 -0.001 0.001 0.300 F9 C5 #7 O1 11 1 6 0 105.068 -1.832 -0.004 0.006 0.300 O1 C5 #7 F10 6 1 11 0 108.525 1.625 -0.001 -0.001 0.300 F10 C5 #7 O1 11 1 6 0 108.525 1.625 -0.003 -0.004 0.300 C4 C5 #7 F9 2 1 11 0 112.191 1.772 0.002 0.002 0.300 F9 C5 #7 C4 11 1 2 0 112.191 1.772 -0.004 -0.006 0.300 C4 C5 #7 F10 2 1 11 0 111.655 1.236 0.002 0.002 0.300 F10 C5 #7 C4 11 1 2 0 111.655 1.236 -0.003 -0.003 0.300 F9 C5 #7 F10 11 1 11 0 106.598 0.517 -0.004 -0.003 0.586 F10 C5 #7 F9 11 1 11 0 106.598 0.517 -0.003 -0.002 0.586 C3 C6 #8 C7 2 1 1 0 113.154 3.709 0.054 0.099 0.197 C7 C6 #8 C3 1 1 2 0 113.154 3.709 0.033 0.041 0.136 C3 C6 #8 F1 2 1 11 0 110.406 -0.013 0.054 -0.001 0.300 F1 C6 #8 C3 11 1 2 0 110.406 -0.013 0.005 0.000 0.300 C3 C6 #8 F2 2 1 11 0 108.848 -1.571 0.054 -0.064 0.300 F2 C6 #8 C3 11 1 2 0 108.848 -1.571 0.011 -0.013 0.300 C7 C6 #8 F1 1 1 11 0 110.706 2.393 0.033 0.041 0.209 F1 C6 #8 C7 11 1 1 0 110.706 2.393 0.005 0.020 0.633 C7 C6 #8 F2 1 1 11 0 109.253 0.940 0.033 0.016 0.209 F2 C6 #8 C7 11 1 1 0 109.253 0.940 0.011 0.016 0.633 F1 C6 #8 F2 11 1 11 0 104.056 -2.025 0.005 -0.015 0.586 F2 C6 #8 F1 11 1 11 0 104.056 -2.025 0.011 -0.032 0.586 C6 C7 #9 F3 1 1 11 0 112.108 3.795 0.033 0.065 0.209 F3 C7 #9 C6 11 1 1 0 112.108 3.795 -0.005 -0.028 0.633 C6 C7 #9 F4 1 1 11 0 111.953 3.640 0.033 0.063 0.209 F4 C7 #9 C6 11 1 1 0 111.953 3.640 -0.003 -0.017 0.633 C6 C7 #9 F5 1 1 11 0 112.093 3.780 0.033 0.065 0.209 F5 C7 #9 C6 11 1 1 0 112.093 3.780 -0.002 -0.012 0.633 F3 C7 #9 F4 11 1 11 0 107.066 0.985 -0.005 -0.007 0.586 F4 C7 #9 F3 11 1 11 0 107.066 0.985 -0.003 -0.004 0.586 F3 C7 #9 F5 11 1 11 0 106.892 0.811 -0.005 -0.006 0.586 F5 C7 #9 F3 11 1 11 0 106.892 0.811 -0.002 -0.002 0.586 F4 C7 #9 F5 11 1 11 0 106.359 0.278 -0.003 -0.001 0.586 F5 C7 #9 F4 11 1 11 0 106.359 0.278 -0.002 -0.001 0.586 C4 C8 #10 F6 2 1 11 0 111.655 1.236 0.003 0.002 0.300 F6 C8 #10 C4 11 1 2 0 111.655 1.236 -0.002 -0.002 0.300 C4 C8 #10 F7 2 1 11 0 112.868 2.449 0.003 0.005 0.300 F7 C8 #10 C4 11 1 2 0 112.868 2.449 -0.004 -0.007 0.300 C4 C8 #10 F8 2 1 11 0 112.186 1.767 0.003 0.004 0.300 F8 C8 #10 C4 11 1 2 0 112.186 1.767 -0.008 -0.011 0.300 F6 C8 #10 F7 11 1 11 0 104.943 -1.138 -0.002 0.004 0.586 F7 C8 #10 F6 11 1 11 0 104.943 -1.138 -0.004 0.007 0.586 F6 C8 #10 F8 11 1 11 0 107.189 1.108 -0.002 -0.003 0.586 F8 C8 #10 F6 11 1 11 0 107.189 1.108 -0.008 -0.013 0.586 F7 C8 #10 F8 11 1 11 0 107.559 1.478 -0.004 -0.008 0.586 F8 C8 #10 F7 11 1 11 0 107.559 1.478 -0.008 -0.018 0.586 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6544 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 C3 C4 C6 #8 6 2 2 1 2.717 0.003 0.020 O2 C3 C6 C4 #6 6 2 1 2 -2.432 0.003 0.020 C4 C3 C6 O2 #4 2 2 1 6 2.753 0.003 0.020 C3 C4 C5 C8 #10 2 2 1 1 0.453 0.000 0.030 C3 C4 C8 C5 #7 2 2 1 1 -0.450 0.000 0.030 C5 C4 C8 C3 #5 1 2 1 2 0.385 0.000 0.030 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0095 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 C2 #3 O2 6 1 1 6 0 -43.354 1.182 0.408 1.397 0.961 O1 C1 #2 C2 #3 H3 6 1 1 5 0 80.432 0.734 -0.654 1.072 0.279 O1 C1 #2 C2 #3 H4 6 1 1 5 0 -161.952 0.145 -0.654 1.072 0.279 O1 C5 #7 C4 #6 C3 6 1 2 2 0 -27.504 -0.058 0.425 0.168 -0.875 O1 C5 #7 C4 #6 C8 6 1 2 1 0 152.018 0.192 -0.467 0.000 0.490 C1 O1 #1 C5 #7 C4 1 6 1 2 0 82.807 0.063 0.000 0.000 0.200 C1 O1 #1 C5 #7 F9 1 6 1 11 0 -154.908 0.075 0.000 0.000 0.200 C1 O1 #1 C5 #7 F10 1 6 1 11 0 -41.192 0.045 0.000 0.000 0.200 C1 C2 #3 O2 #4 C3 1 1 6 2 0 84.068 0.069 0.000 0.000 0.200 C2 C1 #2 O1 #1 C5 1 1 6 1 0 -47.561 -0.082 -0.681 0.755 0.755 C2 O2 #4 C3 #5 C4 1 6 2 2 0 -32.798 -1.088 -1.953 3.953 -1.055 C2 O2 #4 C3 #5 C6 1 6 2 1 0 150.123 0.769 0.000 3.100 0.000 O2 C2 #3 C1 #2 H1 6 1 1 5 0 -167.441 0.072 -0.654 1.072 0.279 O2 C2 #3 C1 #2 H2 6 1 1 5 0 74.625 0.622 -0.654 1.072 0.279 O2 C3 #5 C4 #6 C5 6 2 2 1 0 -8.551 0.265 0.000 12.000 0.000 O2 C3 #5 C4 #6 C8 6 2 2 1 0 172.006 0.232 0.000 12.000 0.000 O2 C3 #5 C6 #8 C7 6 2 1 1 0 -78.443 0.000 0.000 0.000 0.000 O2 C3 #5 C6 #8 F1 6 2 1 11 0 156.850 0.000 0.000 0.000 0.000 O2 C3 #5 C6 #8 F2 6 2 1 11 0 43.221 0.000 0.000 0.000 0.000 C3 O2 #4 C2 #3 H3 2 6 1 5 0 -40.874 0.071 0.000 0.000 0.306 C3 O2 #4 C2 #3 H4 2 6 1 5 0 -156.445 0.102 0.000 0.000 0.306 C3 C4 #6 C5 #7 F9 2 2 1 11 0 -145.664 -0.398 0.000 0.000 -0.650 C3 C4 #6 C5 #7 F10 2 2 1 11 0 94.739 -0.405 0.000 0.000 -0.650 C3 C4 #6 C8 #10 F6 2 2 1 11 0 -27.598 -0.366 0.000 0.000 -0.650 C3 C4 #6 C8 #10 F7 2 2 1 11 0 -145.538 -0.400 0.000 0.000 -0.650 C3 C4 #6 C8 #10 F8 2 2 1 11 0 92.753 -0.372 0.000 0.000 -0.650 C3 C6 #8 C7 #9 F3 2 1 1 11 0 -179.299 0.000 0.000 0.000 0.300 C3 C6 #8 C7 #9 F4 2 1 1 11 0 -58.951 0.000 0.000 0.000 0.300 C3 C6 #8 C7 #9 F5 2 1 1 11 0 60.478 0.000 0.000 0.000 0.300 C4 C3 #5 C6 #8 C7 2 2 1 1 0 104.517 -0.460 -0.494 0.274 -0.630 C4 C3 #5 C6 #8 F1 2 2 1 11 0 -20.190 -0.485 0.000 0.000 -0.650 C4 C3 #5 C6 #8 F2 2 2 1 11 0 -133.819 -0.569 0.000 0.000 -0.650 C5 O1 #1 C1 #2 H1 1 6 1 5 0 77.069 0.759 0.571 0.319 0.570 C5 O1 #1 C1 #2 H2 1 6 1 5 0 -167.363 0.082 0.571 0.319 0.570 C5 C4 #6 C3 #5 C6 1 2 2 1 0 168.141 0.502 -0.403 12.000 0.000 C5 C4 #6 C8 #10 F6 1 2 1 11 0 152.877 0.000 0.000 0.000 0.000 C5 C4 #6 C8 #10 F7 1 2 1 11 0 34.936 0.000 0.000 0.000 0.000 C5 C4 #6 C8 #10 F8 1 2 1 11 0 -86.772 0.000 0.000 0.000 0.000 C6 C3 #5 C4 #6 C8 1 2 2 1 0 -11.301 0.062 -0.403 12.000 0.000 C8 C4 #6 C5 #7 F9 1 2 1 11 0 33.859 0.000 0.000 0.000 0.000 C8 C4 #6 C5 #7 F10 1 2 1 11 0 -85.738 0.000 0.000 0.000 0.000 F1 C6 #8 C7 #9 F3 11 1 1 11 0 -54.755 -0.641 -0.387 -0.543 1.405 F1 C6 #8 C7 #9 F4 11 1 1 11 0 65.593 -0.694 -0.387 -0.543 1.405 F1 C6 #8 C7 #9 F5 11 1 1 11 0 -174.978 0.019 -0.387 -0.543 1.405 F2 C6 #8 C7 #9 F3 11 1 1 11 0 59.264 -0.693 -0.387 -0.543 1.405 F2 C6 #8 C7 #9 F4 11 1 1 11 0 179.612 0.000 -0.387 -0.543 1.405 F2 C6 #8 C7 #9 F5 11 1 1 11 0 -60.959 -0.702 -0.387 -0.543 1.405 H1 C1 #2 C2 #3 H3 5 1 1 5 0 -43.656 -0.362 0.284 -1.386 0.314 H1 C1 #2 C2 #3 H4 5 1 1 5 0 73.961 -1.059 0.284 -1.386 0.314 H2 C1 #2 C2 #3 H3 5 1 1 5 0 -161.590 -0.064 0.284 -1.386 0.314 H2 C1 #2 C2 #3 H4 5 1 1 5 0 -43.973 -0.372 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -3.2048 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 11.879 17.821 44.929 -27.108 -0.581 -5.361 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #4 O1 #1 2.770 0.704 1.478 -0.774 17.643 3.558 0.076 C3 #5 O1 #1 2.890 1.275 2.199 -0.924 2.917 3.936 0.063 C3 #5 C1 #2 3.145 0.698 1.411 -0.713 -1.342 4.075 0.067 C4 #6 C1 #2 3.117 0.794 1.549 -0.756 -6.086 4.075 0.067 C4 #6 C2 #3 2.862 2.273 3.578 -1.305 -6.620 4.075 0.067 C5 #7 C2 #3 2.827 1.807 2.962 -1.155 26.618 3.938 0.068 C5 #7 O2 #4 3.011 0.417 1.002 -0.585 -31.871 3.771 0.068 C6 #8 O1 #1 4.354 -0.042 0.010 -0.053 -34.548 3.771 0.068 C6 #8 C2 #3 3.683 -0.052 0.158 -0.210 15.286 3.938 0.068 C6 #8 C5 #7 3.958 -0.068 0.064 -0.131 55.837 3.938 0.068 C7 #9 C2 #3 4.164 -0.061 0.033 -0.094 22.505 3.938 0.068 C7 #9 O2 #4 3.160 0.156 0.585 -0.429 -28.228 3.771 0.068 C7 #9 C4 #6 3.544 0.042 0.372 -0.330 -19.536 4.075 0.067 C8 #10 O1 #1 3.628 -0.064 0.111 -0.175 -43.917 3.771 0.068 C8 #10 C1 #2 4.510 -0.044 0.012 -0.056 23.618 3.938 0.068 C8 #10 C2 #3 4.283 -0.055 0.023 -0.078 24.852 3.938 0.068 C8 #10 O2 #4 3.814 -0.067 0.059 -0.126 -26.627 3.771 0.068 C8 #10 C6 #8 3.111 0.496 1.121 -0.625 74.658 3.938 0.068 C8 #10 C7 #9 3.925 -0.068 0.071 -0.139 98.697 3.938 0.068 F1 #11 O2 #4 3.567 -0.059 0.028 -0.086 8.350 3.331 0.068 F1 #11 C4 #6 2.824 0.776 1.382 -0.606 8.145 3.797 0.045 F1 #11 C8 #10 2.736 0.683 1.299 -0.616 -46.937 3.604 0.052 F2 #12 O2 #4 2.667 0.398 0.972 -0.574 11.119 3.331 0.068 F2 #12 C4 #6 3.539 -0.033 0.108 -0.141 6.521 3.797 0.045 F3 #13 C3 #5 3.764 -0.045 0.050 -0.094 1.365 3.797 0.045 F3 #13 F1 #11 2.788 -0.059 0.195 -0.254 10.143 2.992 0.080 F3 #13 F2 #12 2.803 -0.063 0.183 -0.246 10.093 2.992 0.080 F4 #14 O2 #4 3.758 -0.047 0.014 -0.061 10.575 3.331 0.068 F4 #14 C3 #5 2.963 0.397 0.842 -0.445 1.728 3.797 0.045 F4 #14 C4 #6 3.493 -0.027 0.127 -0.154 8.808 3.797 0.045 F4 #14 C8 #10 3.546 -0.051 0.064 -0.115 -36.365 3.604 0.052 F4 #14 F1 #11 2.879 -0.076 0.130 -0.206 9.828 2.992 0.080 F5 #15 C2 #3 3.758 -0.048 0.030 -0.079 -8.303 3.604 0.052 F5 #15 O2 #4 2.957 0.003 0.297 -0.294 13.393 3.331 0.068 F5 #15 C3 #5 2.980 0.364 0.793 -0.429 1.719 3.797 0.045 F5 #15 C4 #6 4.128 -0.036 0.015 -0.052 7.469 3.797 0.045 F5 #15 F2 #12 2.819 -0.066 0.170 -0.237 10.037 2.992 0.080 F6 #16 C3 #5 2.839 0.722 1.307 -0.585 1.802 3.797 0.045 F6 #16 C5 #7 3.570 -0.052 0.058 -0.110 -25.686 3.604 0.052 F6 #16 C6 #8 2.814 0.454 0.968 -0.514 -32.250 3.604 0.052 F6 #16 C7 #9 3.189 0.006 0.235 -0.229 -35.552 3.604 0.052 F6 #16 F1 #11 2.305 0.865 1.735 -0.870 16.303 2.992 0.080 F6 #16 F4 #14 2.584 0.071 0.488 -0.416 14.574 2.992 0.080 F7 #17 C3 #5 3.595 -0.038 0.089 -0.127 1.429 3.797 0.045 F7 #17 C5 #7 2.606 1.266 2.106 -0.840 -35.011 3.604 0.052 F8 #18 C3 #5 3.270 0.044 0.280 -0.236 1.568 3.797 0.045 F8 #18 C5 #7 3.067 0.078 0.373 -0.295 -29.838 3.604 0.052 F8 #18 C6 #8 3.607 -0.052 0.051 -0.103 -25.257 3.604 0.052 F8 #18 F1 #11 2.825 -0.068 0.166 -0.233 13.354 2.992 0.080 F9 #19 C1 #2 3.466 -0.049 0.085 -0.133 -6.743 3.604 0.052 F9 #19 C3 #5 3.590 -0.038 0.091 -0.129 1.431 3.797 0.045 F9 #19 C8 #10 2.584 1.396 2.282 -0.887 -37.229 3.604 0.052 F9 #19 F7 #17 2.479 0.240 0.784 -0.544 15.177 2.992 0.080 F9 #19 F8 #18 2.755 -0.049 0.226 -0.275 13.687 2.992 0.080 F10 #20 C1 #2 2.598 1.311 2.168 -0.857 -8.953 3.604 0.052 F10 #20 C2 #3 2.908 0.263 0.679 -0.416 -10.687 3.604 0.052 F10 #20 O2 #4 3.576 -0.058 0.027 -0.085 11.105 3.331 0.068 F10 #20 C3 #5 3.285 0.037 0.266 -0.229 1.562 3.797 0.045 F10 #20 C8 #10 3.052 0.090 0.395 -0.305 -31.619 3.604 0.052 F10 #20 F7 #17 2.749 -0.047 0.232 -0.279 13.714 2.992 0.080 H1 #21 O2 #4 3.372 -0.035 0.029 -0.064 0.000 3.325 0.035 H1 #21 C3 #5 4.013 -0.022 0.012 -0.034 0.000 3.793 0.025 H1 #21 C4 #6 3.786 -0.025 0.025 -0.050 0.000 3.793 0.025 H1 #21 C5 #7 2.791 0.274 0.565 -0.292 0.000 3.599 0.028 H1 #21 F10 #20 2.502 0.089 0.339 -0.250 0.000 2.981 0.040 H2 #22 O2 #4 2.800 0.072 0.287 -0.216 0.000 3.325 0.035 H2 #22 C3 #5 3.746 -0.025 0.029 -0.053 0.000 3.793 0.025 H2 #22 C4 #6 3.925 -0.023 0.016 -0.039 0.000 3.793 0.025 H2 #22 C5 #7 3.280 -0.013 0.090 -0.103 0.000 3.599 0.028 H3 #23 O1 #1 2.926 0.009 0.172 -0.162 0.000 3.325 0.035 H3 #23 C3 #5 2.560 1.269 1.889 -0.620 0.000 3.793 0.025 H3 #23 C4 #6 2.780 0.513 0.880 -0.367 0.000 3.793 0.025 H3 #23 C5 #7 2.796 0.268 0.556 -0.289 0.000 3.599 0.028 H3 #23 C6 #8 3.810 -0.025 0.013 -0.039 0.000 3.599 0.028 H3 #23 F10 #20 2.456 0.135 0.416 -0.281 0.000 2.981 0.040 H3 #23 H1 #21 2.451 0.070 0.221 -0.150 0.000 2.970 0.022 H3 #23 H2 #22 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H4 #24 O1 #1 3.367 -0.035 0.030 -0.065 0.000 3.325 0.035 H4 #24 C3 #5 3.271 0.023 0.152 -0.129 0.000 3.793 0.025 H4 #24 C4 #6 3.925 -0.023 0.016 -0.039 0.000 3.793 0.025 H4 #24 H1 #21 2.591 0.011 0.116 -0.105 0.000 2.970 0.022 H4 #24 H2 #22 2.376 0.128 0.311 -0.183 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TETRAKIS(METHYLAMINO)SILANE 981051417 New Structure Name/Conformational Index: JESFES ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI N1 #2 NR H1 #3 HNR C1 #4 CR H2 #5 HC H3 #6 HC H4 #7 HC N1K #8 NR N1E #9 NR N1N #10 NR H1K #11 HNR C1K #12 CR H1E #13 HNR C1E #14 CR H1N #15 HNR C1N #16 CR H2K #17 HC H3K #18 HC H4K #19 HC H2E #20 HC H3E #21 HC H4E #22 HC H2N #23 HC H3N #24 HC H4N #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 N1 #2 8 H1 #3 23 C1 #4 1 H2 #5 5 H3 #6 5 H4 #7 5 N1K #8 8 N1E #9 8 N1N #10 8 H1K #11 23 C1K #12 1 H1E #13 23 C1E #14 1 H1N #15 23 C1N #16 1 H2K #17 5 H3K #18 5 H4K #19 5 H2E #20 5 H3E #21 5 H4E #22 5 H2N #23 5 H3N #24 5 H4N #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 N1 #2 0.000 H1 #3 0.000 C1 #4 0.000 H2 #5 0.000 H3 #6 0.000 H4 #7 0.000 N1K #8 0.000 N1E #9 0.000 N1N #10 0.000 H1K #11 0.000 C1K #12 0.000 H1E #13 0.000 C1E #14 0.000 H1N #15 0.000 C1N #16 0.000 H2K #17 0.000 H3K #18 0.000 H4K #19 0.000 H2E #20 0.000 H3E #21 0.000 H4E #22 0.000 H2N #23 0.000 H3N #24 0.000 H4N #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 1.388 N1 #2 -0.977 H1 #3 0.360 C1 #4 0.270 H2 #5 0.000 H3 #6 0.000 H4 #7 0.000 N1K #8 -0.977 N1E #9 -0.977 N1N #10 -0.977 H1K #11 0.360 C1K #12 0.270 H1E #13 0.360 C1E #14 0.270 H1N #15 0.360 C1N #16 0.270 H2K #17 0.000 H3K #18 0.000 H4K #19 0.000 H2E #20 0.000 H3E #21 0.000 H4E #22 0.000 H2N #23 0.000 H3N #24 0.000 H4N #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -342.47106 Bond Stretching 4.45633 Angle Bending 3.96238 Out-of-Plane Bending 0.00000 Stretch-Bend -0.98691 Bond Torsion Rotatable Bonds -4.81418 Ring Bonds 0.00000 Total Torsion -4.81418 Nonbonded vdW Repulsion 20.04438 vdW Attraction -13.99677 Net vdW 6.04761 Electrostatic -351.13628 RMS gradient = 3.24E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 N1 #2 19 8 0 1.644 1.700 -0.056 1.095 4.254 SI1 #1 N1K #8 19 8 0 1.643 1.700 -0.057 1.095 4.254 SI1 #1 N1E #9 19 8 0 1.643 1.700 -0.057 1.096 4.254 SI1 #1 N1N #10 19 8 0 1.643 1.700 -0.057 1.099 4.254 N1 #2 H1 #3 8 23 0 1.014 1.019 -0.005 0.010 6.490 N1 #2 C1 #4 8 1 0 1.449 1.451 -0.002 0.002 5.084 C1 #4 H2 #5 1 5 0 1.096 1.093 0.003 0.003 4.766 C1 #4 H3 #6 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #4 H4 #7 1 5 0 1.096 1.093 0.003 0.002 4.766 N1K #8 H1K #11 8 23 0 1.014 1.019 -0.005 0.010 6.490 N1K #8 C1K #12 8 1 0 1.449 1.451 -0.002 0.002 5.084 N1E #9 H1E #13 8 23 0 1.014 1.019 -0.005 0.010 6.490 N1E #9 C1E #14 8 1 0 1.449 1.451 -0.002 0.002 5.084 N1N #10 H1N #15 8 23 0 1.014 1.019 -0.005 0.010 6.490 N1N #10 C1N #16 8 1 0 1.449 1.451 -0.002 0.002 5.084 C1K #12 H2K #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C1K #12 H3K #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C1K #12 H4K #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C1E #14 H2E #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C1E #14 H3E #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C1E #14 H4E #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C1N #16 H2N #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C1N #16 H3N #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C1N #16 H4N #25 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 4.4563 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 SI1 #1 N1K 8 19 8 0 108.738 108.099 0.639 0.008 0.862 N1 SI1 #1 N1E 8 19 8 0 110.940 108.099 2.841 0.149 0.862 N1 SI1 #1 N1N 8 19 8 0 108.745 108.099 0.646 0.008 0.862 N1K SI1 #1 N1E 8 19 8 0 108.743 108.099 0.644 0.008 0.862 N1K SI1 #1 N1N 8 19 8 0 110.942 108.099 2.843 0.150 0.862 N1E SI1 #1 N1N 8 19 8 0 108.741 108.099 0.642 0.008 0.862 SI1 N1 #2 H1 19 8 23 0 106.252 112.000 -5.748 0.408 0.542 SI1 N1 #2 C1 19 8 1 0 127.592 122.759 4.833 0.385 0.779 H1 N1 #2 C1 23 8 1 0 109.232 109.062 0.170 0.000 0.763 N1 C1 #4 H2 8 1 5 0 111.748 110.297 1.451 0.030 0.653 N1 C1 #4 H3 8 1 5 0 109.628 110.297 -0.669 0.006 0.653 N1 C1 #4 H4 8 1 5 0 111.776 110.297 1.479 0.031 0.653 H2 C1 #4 H3 5 1 5 0 107.152 108.836 -1.684 0.032 0.516 H2 C1 #4 H4 5 1 5 0 108.667 108.836 -0.169 0.000 0.516 H3 C1 #4 H4 5 1 5 0 107.681 108.836 -1.155 0.015 0.516 SI1 N1K #8 H1K 19 8 23 0 106.261 112.000 -5.739 0.407 0.542 SI1 N1K #8 C1K 19 8 1 0 127.586 122.759 4.827 0.384 0.779 H1K N1K #8 C1K 23 8 1 0 109.229 109.062 0.167 0.000 0.763 SI1 N1E #9 H1E 19 8 23 0 106.255 112.000 -5.745 0.408 0.542 SI1 N1E #9 C1E 19 8 1 0 127.588 122.759 4.829 0.385 0.779 H1E N1E #9 C1E 23 8 1 0 109.226 109.062 0.164 0.000 0.763 SI1 N1N #10 H1N 19 8 23 0 106.259 112.000 -5.741 0.407 0.542 SI1 N1N #10 C1N 19 8 1 0 127.587 122.759 4.828 0.385 0.779 H1N N1N #10 C1N 23 8 1 0 109.226 109.062 0.164 0.000 0.763 N1K C1K #12 H2K 8 1 5 0 111.744 110.297 1.447 0.030 0.653 N1K C1K #12 H3K 8 1 5 0 109.629 110.297 -0.668 0.006 0.653 N1K C1K #12 H4K 8 1 5 0 111.776 110.297 1.479 0.031 0.653 H2K C1K #12 H3K 5 1 5 0 107.153 108.836 -1.683 0.032 0.516 H2K C1K #12 H4K 5 1 5 0 108.669 108.836 -0.167 0.000 0.516 H3K C1K #12 H4K 5 1 5 0 107.682 108.836 -1.154 0.015 0.516 N1E C1E #14 H2E 8 1 5 0 111.745 110.297 1.448 0.030 0.653 N1E C1E #14 H3E 8 1 5 0 109.630 110.297 -0.667 0.006 0.653 N1E C1E #14 H4E 8 1 5 0 111.775 110.297 1.478 0.031 0.653 H2E C1E #14 H3E 5 1 5 0 107.152 108.836 -1.684 0.032 0.516 H2E C1E #14 H4E 5 1 5 0 108.667 108.836 -0.169 0.000 0.516 H3E C1E #14 H4E 5 1 5 0 107.683 108.836 -1.153 0.015 0.516 N1N C1N #16 H2N 8 1 5 0 111.746 110.297 1.449 0.030 0.653 N1N C1N #16 H3N 8 1 5 0 109.629 110.297 -0.668 0.006 0.653 N1N C1N #16 H4N 8 1 5 0 111.776 110.297 1.479 0.031 0.653 H2N C1N #16 H3N 5 1 5 0 107.156 108.836 -1.680 0.032 0.516 H2N C1N #16 H4N 5 1 5 0 108.665 108.836 -0.171 0.000 0.516 H3N C1N #16 H4N 5 1 5 0 107.680 108.836 -1.156 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 3.9624 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 SI1 #1 N1K 8 19 8 0 108.738 0.639 -0.056 -0.027 0.300 N1K SI1 #1 N1 8 19 8 0 108.738 0.639 -0.057 -0.027 0.300 N1 SI1 #1 N1E 8 19 8 0 110.940 2.841 -0.056 -0.121 0.300 N1E SI1 #1 N1 8 19 8 0 110.940 2.841 -0.057 -0.121 0.300 N1 SI1 #1 N1N 8 19 8 0 108.745 0.646 -0.056 -0.027 0.300 N1N SI1 #1 N1 8 19 8 0 108.745 0.646 -0.057 -0.028 0.300 N1K SI1 #1 N1E 8 19 8 0 108.743 0.644 -0.057 -0.027 0.300 N1E SI1 #1 N1K 8 19 8 0 108.743 0.644 -0.057 -0.027 0.300 N1K SI1 #1 N1N 8 19 8 0 110.942 2.843 -0.057 -0.121 0.300 N1N SI1 #1 N1K 8 19 8 0 110.942 2.843 -0.057 -0.121 0.300 N1E SI1 #1 N1N 8 19 8 0 108.741 0.642 -0.057 -0.027 0.300 N1N SI1 #1 N1E 8 19 8 0 108.741 0.642 -0.057 -0.027 0.300 SI1 N1 #2 H1 19 8 23 0 106.252 -5.748 -0.056 0.286 0.350 H1 N1 #2 SI1 23 8 19 0 106.252 -5.748 -0.005 0.003 0.050 SI1 N1 #2 C1 19 8 1 0 127.592 4.833 -0.056 -0.343 0.500 C1 N1 #2 SI1 1 8 19 0 127.592 4.833 -0.002 -0.008 0.300 H1 N1 #2 C1 23 8 1 0 109.232 0.170 -0.005 0.000 0.135 C1 N1 #2 H1 1 8 23 0 109.232 0.170 -0.002 0.000 0.309 N1 C1 #4 H2 8 1 5 0 111.748 1.451 -0.002 -0.003 0.358 H2 C1 #4 N1 5 1 8 0 111.748 1.451 0.003 0.000 0.027 N1 C1 #4 H3 8 1 5 0 109.628 -0.669 -0.002 0.001 0.358 H3 C1 #4 N1 5 1 8 0 109.628 -0.669 0.002 0.000 0.027 N1 C1 #4 H4 8 1 5 0 111.776 1.479 -0.002 -0.003 0.358 H4 C1 #4 N1 5 1 8 0 111.776 1.479 0.003 0.000 0.027 H2 C1 #4 H3 5 1 5 0 107.152 -1.684 0.003 -0.001 0.115 H3 C1 #4 H2 5 1 5 0 107.152 -1.684 0.002 -0.001 0.115 H2 C1 #4 H4 5 1 5 0 108.667 -0.169 0.003 0.000 0.115 H4 C1 #4 H2 5 1 5 0 108.667 -0.169 0.003 0.000 0.115 H3 C1 #4 H4 5 1 5 0 107.681 -1.155 0.002 -0.001 0.115 H4 C1 #4 H3 5 1 5 0 107.681 -1.155 0.003 -0.001 0.115 SI1 N1K #8 H1K 19 8 23 0 106.261 -5.739 -0.057 0.285 0.350 H1K N1K #8 SI1 23 8 19 0 106.261 -5.739 -0.005 0.003 0.050 SI1 N1K #8 C1K 19 8 1 0 127.586 4.827 -0.057 -0.343 0.500 C1K N1K #8 SI1 1 8 19 0 127.586 4.827 -0.002 -0.008 0.300 H1K N1K #8 C1K 23 8 1 0 109.229 0.167 -0.005 0.000 0.135 C1K N1K #8 H1K 1 8 23 0 109.229 0.167 -0.002 0.000 0.309 SI1 N1E #9 H1E 19 8 23 0 106.255 -5.745 -0.057 0.285 0.350 H1E N1E #9 SI1 23 8 19 0 106.255 -5.745 -0.005 0.003 0.050 SI1 N1E #9 C1E 19 8 1 0 127.588 4.829 -0.057 -0.343 0.500 C1E N1E #9 SI1 1 8 19 0 127.588 4.829 -0.002 -0.008 0.300 H1E N1E #9 C1E 23 8 1 0 109.226 0.164 -0.005 0.000 0.135 C1E N1E #9 H1E 1 8 23 0 109.226 0.164 -0.002 0.000 0.309 SI1 N1N #10 H1N 19 8 23 0 106.259 -5.741 -0.057 0.286 0.350 H1N N1N #10 SI1 23 8 19 0 106.259 -5.741 -0.005 0.003 0.050 SI1 N1N #10 C1N 19 8 1 0 127.587 4.828 -0.057 -0.343 0.500 C1N N1N #10 SI1 1 8 19 0 127.587 4.828 -0.002 -0.008 0.300 H1N N1N #10 C1N 23 8 1 0 109.226 0.164 -0.005 0.000 0.135 C1N N1N #10 H1N 1 8 23 0 109.226 0.164 -0.002 0.000 0.309 N1K C1K #12 H2K 8 1 5 0 111.744 1.447 -0.002 -0.003 0.358 H2K C1K #12 N1K 5 1 8 0 111.744 1.447 0.003 0.000 0.027 N1K C1K #12 H3K 8 1 5 0 109.629 -0.668 -0.002 0.001 0.358 H3K C1K #12 N1K 5 1 8 0 109.629 -0.668 0.002 0.000 0.027 N1K C1K #12 H4K 8 1 5 0 111.776 1.479 -0.002 -0.003 0.358 H4K C1K #12 N1K 5 1 8 0 111.776 1.479 0.003 0.000 0.027 H2K C1K #12 H3K 5 1 5 0 107.153 -1.683 0.003 -0.001 0.115 H3K C1K #12 H2K 5 1 5 0 107.153 -1.683 0.002 -0.001 0.115 H2K C1K #12 H4K 5 1 5 0 108.669 -0.167 0.003 0.000 0.115 H4K C1K #12 H2K 5 1 5 0 108.669 -0.167 0.003 0.000 0.115 H3K C1K #12 H4K 5 1 5 0 107.682 -1.154 0.002 -0.001 0.115 H4K C1K #12 H3K 5 1 5 0 107.682 -1.154 0.003 -0.001 0.115 N1E C1E #14 H2E 8 1 5 0 111.745 1.448 -0.002 -0.003 0.358 H2E C1E #14 N1E 5 1 8 0 111.745 1.448 0.003 0.000 0.027 N1E C1E #14 H3E 8 1 5 0 109.630 -0.667 -0.002 0.001 0.358 H3E C1E #14 N1E 5 1 8 0 109.630 -0.667 0.002 0.000 0.027 N1E C1E #14 H4E 8 1 5 0 111.775 1.478 -0.002 -0.003 0.358 H4E C1E #14 N1E 5 1 8 0 111.775 1.478 0.003 0.000 0.027 H2E C1E #14 H3E 5 1 5 0 107.152 -1.684 0.003 -0.001 0.115 H3E C1E #14 H2E 5 1 5 0 107.152 -1.684 0.002 -0.001 0.115 H2E C1E #14 H4E 5 1 5 0 108.667 -0.169 0.003 0.000 0.115 H4E C1E #14 H2E 5 1 5 0 108.667 -0.169 0.003 0.000 0.115 H3E C1E #14 H4E 5 1 5 0 107.683 -1.153 0.002 -0.001 0.115 H4E C1E #14 H3E 5 1 5 0 107.683 -1.153 0.003 -0.001 0.115 N1N C1N #16 H2N 8 1 5 0 111.746 1.449 -0.002 -0.003 0.358 H2N C1N #16 N1N 5 1 8 0 111.746 1.449 0.003 0.000 0.027 N1N C1N #16 H3N 8 1 5 0 109.629 -0.668 -0.002 0.001 0.358 H3N C1N #16 N1N 5 1 8 0 109.629 -0.668 0.002 0.000 0.027 N1N C1N #16 H4N 8 1 5 0 111.776 1.479 -0.002 -0.003 0.358 H4N C1N #16 N1N 5 1 8 0 111.776 1.479 0.003 0.000 0.027 H2N C1N #16 H3N 5 1 5 0 107.156 -1.680 0.003 -0.001 0.115 H3N C1N #16 H2N 5 1 5 0 107.156 -1.680 0.002 -0.001 0.115 H2N C1N #16 H4N 5 1 5 0 108.665 -0.171 0.003 0.000 0.115 H4N C1N #16 H2N 5 1 5 0 108.665 -0.171 0.003 0.000 0.115 H3N C1N #16 H4N 5 1 5 0 107.680 -1.156 0.002 -0.001 0.115 H4N C1N #16 H3N 5 1 5 0 107.680 -1.156 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9869 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- SI1 N1 H1 C1 #4 19 8 23 1 36.660 0.000 0.000 SI1 N1 C1 H1 #3 19 8 1 23 -46.337 0.000 0.000 H1 N1 C1 SI1 #1 23 8 1 19 37.379 0.000 0.000 SI1 N1K H1K C1K #12 19 8 23 1 -36.663 0.000 0.000 SI1 N1K C1K H1K #11 19 8 1 23 46.333 0.000 0.000 H1K N1K C1K SI1 #1 23 8 1 19 -37.379 0.000 0.000 SI1 N1E H1E C1E #14 19 8 23 1 36.669 0.000 0.000 SI1 N1E C1E H1E #13 19 8 1 23 -46.344 0.000 0.000 H1E N1E C1E SI1 #1 23 8 1 19 37.385 0.000 0.000 SI1 N1N H1N C1N #16 19 8 23 1 -36.667 0.000 0.000 SI1 N1N C1N H1N #15 19 8 1 23 46.340 0.000 0.000 H1N N1N C1N SI1 #1 23 8 1 19 -37.383 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 N1 #2 C1 #4 H2 19 8 1 5 0 -57.265 -0.210 0.000 -0.300 0.500 SI1 N1 #2 C1 #4 H3 19 8 1 5 0 -175.909 0.004 0.000 -0.300 0.500 SI1 N1 #2 C1 #4 H4 19 8 1 5 0 64.770 -0.238 0.000 -0.300 0.500 SI1 N1K #8 C1K #12 H2K 19 8 1 5 0 57.262 -0.210 0.000 -0.300 0.500 SI1 N1K #8 C1K #12 H3K 19 8 1 5 0 175.905 0.004 0.000 -0.300 0.500 SI1 N1K #8 C1K #12 H4K 19 8 1 5 0 -64.773 -0.238 0.000 -0.300 0.500 SI1 N1E #9 C1E #14 H2E 19 8 1 5 0 -57.269 -0.210 0.000 -0.300 0.500 SI1 N1E #9 C1E #14 H3E 19 8 1 5 0 -175.911 0.004 0.000 -0.300 0.500 SI1 N1E #9 C1E #14 H4E 19 8 1 5 0 64.764 -0.238 0.000 -0.300 0.500 SI1 N1N #10 C1N #16 H2N 19 8 1 5 0 57.265 -0.210 0.000 -0.300 0.500 SI1 N1N #10 C1N #16 H3N 19 8 1 5 0 175.913 0.004 0.000 -0.300 0.500 SI1 N1N #10 C1N #16 H4N 19 8 1 5 0 -64.766 -0.238 0.000 -0.300 0.500 N1 SI1 #1 N1K #8 H1K 8 19 8 23 0 44.964 0.033 0.000 0.000 0.225 N1 SI1 #1 N1K #8 C1K 8 19 8 1 0 176.069 0.002 0.000 0.000 0.225 N1 SI1 #1 N1E #9 H1E 8 19 8 23 0 74.577 0.031 0.000 0.000 0.225 N1 SI1 #1 N1E #9 C1E 8 19 8 1 0 -56.517 0.002 0.000 0.000 0.225 N1 SI1 #1 N1N #10 H1N 8 19 8 23 0 165.873 0.029 0.000 0.000 0.225 N1 SI1 #1 N1N #10 C1N 8 19 8 1 0 -63.029 0.001 0.000 0.000 0.225 H1 N1 #2 SI1 #1 N1K 23 8 19 8 0 -165.869 0.029 0.000 0.000 0.225 H1 N1 #2 SI1 #1 N1E 23 8 19 8 0 74.587 0.031 0.000 0.000 0.225 H1 N1 #2 SI1 #1 N1N 23 8 19 8 0 -44.959 0.033 0.000 0.000 0.225 H1 N1 #2 C1 #4 H2 23 8 1 5 0 172.746 0.005 -0.152 -0.440 0.357 H1 N1 #2 C1 #4 H3 23 8 1 5 0 54.101 -0.401 -0.152 -0.440 0.357 H1 N1 #2 C1 #4 H4 23 8 1 5 0 -65.219 -0.464 -0.152 -0.440 0.357 C1 N1 #2 SI1 #1 N1K 1 8 19 8 0 63.027 0.001 0.000 0.000 0.225 C1 N1 #2 SI1 #1 N1E 1 8 19 8 0 -56.517 0.002 0.000 0.000 0.225 C1 N1 #2 SI1 #1 N1N 1 8 19 8 0 -176.063 0.002 0.000 0.000 0.225 N1K SI1 #1 N1E #9 H1E 8 19 8 23 0 -44.965 0.033 0.000 0.000 0.225 N1K SI1 #1 N1E #9 C1E 8 19 8 1 0 -176.059 0.002 0.000 0.000 0.225 N1K SI1 #1 N1N #10 H1N 8 19 8 23 0 -74.582 0.031 0.000 0.000 0.225 N1K SI1 #1 N1N #10 C1N 8 19 8 1 0 56.516 0.002 0.000 0.000 0.225 N1E SI1 #1 N1K #8 H1K 8 19 8 23 0 165.869 0.029 0.000 0.000 0.225 N1E SI1 #1 N1K #8 C1K 8 19 8 1 0 -63.026 0.001 0.000 0.000 0.225 N1E SI1 #1 N1N #10 H1N 8 19 8 23 0 44.965 0.033 0.000 0.000 0.225 N1E SI1 #1 N1N #10 C1N 8 19 8 1 0 176.063 0.002 0.000 0.000 0.225 N1N SI1 #1 N1K #8 H1K 8 19 8 23 0 -74.585 0.031 0.000 0.000 0.225 N1N SI1 #1 N1K #8 C1K 8 19 8 1 0 56.521 0.002 0.000 0.000 0.225 N1N SI1 #1 N1E #9 H1E 8 19 8 23 0 -165.874 0.029 0.000 0.000 0.225 N1N SI1 #1 N1E #9 C1E 8 19 8 1 0 63.031 0.001 0.000 0.000 0.225 H1K N1K #8 C1K #12 H2K 23 8 1 5 0 -172.743 0.005 -0.152 -0.440 0.357 H1K N1K #8 C1K #12 H3K 23 8 1 5 0 -54.100 -0.401 -0.152 -0.440 0.357 H1K N1K #8 C1K #12 H4K 23 8 1 5 0 65.222 -0.464 -0.152 -0.440 0.357 H1E N1E #9 C1E #14 H2E 23 8 1 5 0 172.748 0.005 -0.152 -0.440 0.357 H1E N1E #9 C1E #14 H3E 23 8 1 5 0 54.105 -0.401 -0.152 -0.440 0.357 H1E N1E #9 C1E #14 H4E 23 8 1 5 0 -65.220 -0.464 -0.152 -0.440 0.357 H1N N1N #10 C1N #16 H2N 23 8 1 5 0 -172.747 0.005 -0.152 -0.440 0.357 H1N N1N #10 C1N #16 H3N 23 8 1 5 0 -54.099 -0.401 -0.152 -0.440 0.357 H1N N1N #10 C1N #16 H4N 23 8 1 5 0 65.222 -0.464 -0.152 -0.440 0.357 TOTAL TORSION STRAIN ENERGY = -4.8142 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -349.903 6.048 20.044 -13.997 -351.136 -4.814 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H2 #5 SI1 #1 3.076 0.902 1.474 -0.573 0.000 4.290 0.033 H2 #5 H1 #3 2.946 -0.019 0.011 -0.030 0.000 2.792 0.021 H3 #6 SI1 #1 3.659 0.047 0.235 -0.188 0.000 4.290 0.033 H3 #6 H1 #3 2.334 0.052 0.187 -0.135 0.000 2.792 0.021 H4 #7 SI1 #1 3.125 0.748 1.265 -0.517 0.000 4.290 0.033 H4 #7 H1 #3 2.435 0.011 0.115 -0.103 0.000 2.792 0.021 N1K #8 C1 #4 3.384 0.111 0.515 -0.403 -19.130 3.984 0.070 N1K #8 H2 #5 3.116 0.044 0.204 -0.160 0.000 3.667 0.028 N1K #8 H4 #7 3.891 -0.025 0.013 -0.038 0.000 3.667 0.028 N1E #9 C1 #4 3.381 0.115 0.521 -0.406 -19.149 3.984 0.070 N1E #9 H2 #5 3.748 -0.027 0.021 -0.048 0.000 3.667 0.028 N1E #9 H4 #7 3.167 0.024 0.168 -0.144 0.000 3.667 0.028 N1N #10 H1 #3 2.693 -0.017 0.014 -0.031 -31.929 2.657 0.017 N1N #10 C1 #4 4.079 -0.068 0.052 -0.120 -15.911 3.984 0.070 H1K #11 N1 #2 2.694 -0.017 0.014 -0.031 -31.928 2.657 0.017 H1K #11 C1 #4 3.388 -0.032 0.021 -0.053 9.389 3.276 0.033 C1K #12 N1 #2 4.079 -0.068 0.052 -0.120 -15.911 3.984 0.070 C1K #12 N1E #9 3.384 0.111 0.515 -0.403 -19.129 3.984 0.070 C1K #12 N1N #10 3.381 0.115 0.521 -0.406 -19.149 3.984 0.070 H1E #13 C1 #4 3.230 -0.033 0.040 -0.073 9.841 3.276 0.033 H1E #13 H4 #7 2.883 -0.020 0.014 -0.034 0.000 2.792 0.021 H1E #13 N1K #8 2.694 -0.017 0.014 -0.031 -31.928 2.657 0.017 H1E #13 C1K #12 3.388 -0.032 0.021 -0.053 9.389 3.276 0.033 C1E #14 N1 #2 3.381 0.115 0.521 -0.406 -19.149 3.984 0.070 C1E #14 H1 #3 3.230 -0.033 0.040 -0.073 9.841 3.276 0.033 C1E #14 C1 #4 3.942 -0.068 0.067 -0.135 6.064 3.938 0.068 C1E #14 H4 #7 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028 C1E #14 N1K #8 4.079 -0.068 0.052 -0.120 -15.910 3.984 0.070 C1E #14 N1N #10 3.384 0.111 0.515 -0.403 -19.130 3.984 0.070 H1N #15 N1E #9 2.694 -0.017 0.014 -0.031 -31.929 2.657 0.017 H1N #15 C1K #12 3.230 -0.033 0.040 -0.073 9.841 3.276 0.033 H1N #15 C1E #14 3.388 -0.032 0.021 -0.053 9.389 3.276 0.033 C1N #16 N1 #2 3.384 0.111 0.515 -0.403 -19.129 3.984 0.070 C1N #16 H1 #3 3.388 -0.032 0.021 -0.053 9.389 3.276 0.033 C1N #16 N1K #8 3.381 0.115 0.521 -0.406 -19.149 3.984 0.070 C1N #16 N1E #9 4.079 -0.068 0.052 -0.120 -15.911 3.984 0.070 C1N #16 H1K #11 3.230 -0.033 0.040 -0.073 9.841 3.276 0.033 C1N #16 C1K #12 3.942 -0.068 0.067 -0.135 6.064 3.938 0.068 H2K #17 SI1 #1 3.076 0.902 1.475 -0.573 0.000 4.290 0.033 H2K #17 N1E #9 3.116 0.044 0.204 -0.160 0.000 3.667 0.028 H2K #17 N1N #10 3.748 -0.027 0.021 -0.048 0.000 3.667 0.028 H2K #17 H1K #11 2.946 -0.019 0.011 -0.030 0.000 2.792 0.021 H3K #18 SI1 #1 3.659 0.047 0.235 -0.188 0.000 4.290 0.033 H3K #18 H1K #11 2.334 0.052 0.187 -0.135 0.000 2.792 0.021 H4K #19 SI1 #1 3.125 0.748 1.265 -0.517 0.000 4.290 0.033 H4K #19 N1E #9 3.891 -0.025 0.013 -0.038 0.000 3.667 0.028 H4K #19 N1N #10 3.167 0.024 0.168 -0.144 0.000 3.667 0.028 H4K #19 H1K #11 2.435 0.011 0.115 -0.103 0.000 2.792 0.021 H4K #19 H1N #15 2.883 -0.020 0.014 -0.034 0.000 2.792 0.021 H4K #19 C1N #16 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028 H2E #20 SI1 #1 3.076 0.902 1.475 -0.573 0.000 4.290 0.033 H2E #20 N1 #2 3.748 -0.027 0.021 -0.048 0.000 3.667 0.028 H2E #20 N1N #10 3.116 0.044 0.204 -0.160 0.000 3.667 0.028 H2E #20 H1E #13 2.946 -0.019 0.011 -0.030 0.000 2.792 0.021 H3E #21 SI1 #1 3.659 0.047 0.235 -0.188 0.000 4.290 0.033 H3E #21 H1E #13 2.334 0.052 0.187 -0.135 0.000 2.792 0.021 H4E #22 SI1 #1 3.125 0.748 1.266 -0.517 0.000 4.290 0.033 H4E #22 N1 #2 3.167 0.025 0.168 -0.144 0.000 3.667 0.028 H4E #22 H1 #3 2.883 -0.020 0.014 -0.034 0.000 2.792 0.021 H4E #22 C1 #4 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028 H4E #22 H4 #7 2.781 -0.017 0.049 -0.066 0.000 2.970 0.022 H4E #22 N1N #10 3.891 -0.025 0.013 -0.038 0.000 3.667 0.028 H4E #22 H1E #13 2.435 0.011 0.115 -0.103 0.000 2.792 0.021 H2N #23 SI1 #1 3.076 0.902 1.475 -0.573 0.000 4.290 0.033 H2N #23 N1 #2 3.116 0.044 0.204 -0.160 0.000 3.667 0.028 H2N #23 N1K #8 3.748 -0.027 0.021 -0.048 0.000 3.667 0.028 H2N #23 H1N #15 2.946 -0.019 0.011 -0.030 0.000 2.792 0.021 H3N #24 SI1 #1 3.659 0.047 0.235 -0.188 0.000 4.290 0.033 H3N #24 H1N #15 2.334 0.052 0.187 -0.135 0.000 2.792 0.021 H4N #25 SI1 #1 3.125 0.748 1.266 -0.517 0.000 4.290 0.033 H4N #25 N1 #2 3.891 -0.025 0.013 -0.038 0.000 3.667 0.028 H4N #25 N1K #8 3.167 0.025 0.168 -0.144 0.000 3.667 0.028 H4N #25 H1K #11 2.883 -0.020 0.014 -0.034 0.000 2.792 0.021 H4N #25 C1K #12 3.445 -0.026 0.049 -0.075 0.000 3.599 0.028 H4N #25 H1N #15 2.435 0.011 0.115 -0.103 0.000 2.792 0.021 H4N #25 H4K #19 2.781 -0.017 0.049 -0.066 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM TRIHYDROGEN-1-HYDROXY-1,1-DIPHOSPHONATOETHANE MONOHY 981051417 New Structure Name/Conformational Index: JETJUN ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 P2 #2 PO3 C1 #3 CR C2 #4 CR O1 #5 OR O2 #6 OPO2 O3 #7 OP O4 #8 OPO2 O5 #9 O2P O6 #10 OPO2 O7 #11 O2P H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HOP H5 #16 HOP H6 #17 HOP H9 #18 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 P2 #2 25 C1 #3 1 C2 #4 1 O1 #5 6 O2 #6 6 O3 #7 32 O4 #8 6 O5 #9 32 O6 #10 6 O7 #11 32 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 24 H5 #16 24 H6 #17 24 H9 #18 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 P2 #2 0.000 C1 #3 0.000 C2 #4 0.000 O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 O4 #8 0.000 O5 #9 -0.500 O6 #10 0.000 O7 #11 -0.500 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H9 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.242 P2 #2 1.171 C1 #3 0.280 C2 #4 0.000 O1 #5 -0.680 O2 #6 -0.771 O3 #7 -0.700 O4 #8 -0.771 O5 #9 -0.950 O6 #10 -0.771 O7 #11 -0.950 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.500 H5 #16 0.500 H6 #17 0.500 H9 #18 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -122.48310 Bond Stretching 2.65739 Angle Bending 17.44388 Out-of-Plane Bending 0.00000 Stretch-Bend -0.76673 Bond Torsion Rotatable Bonds -33.12475 Ring Bonds 0.00000 Total Torsion -33.12475 Nonbonded vdW Repulsion 21.50779 vdW Attraction -13.93232 Net vdW 7.57547 Electrostatic -116.26837 RMS gradient = 4.09E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 C1 #3 25 1 0 1.825 1.810 0.015 0.046 2.980 P1 #1 O2 #6 25 6 0 1.611 1.630 -0.019 0.137 5.243 P1 #1 O3 #7 25 32 0 1.500 1.510 -0.010 0.067 8.296 P1 #1 O4 #8 25 6 0 1.616 1.630 -0.014 0.078 5.243 P2 #2 C1 #3 25 1 0 1.872 1.810 0.062 0.730 2.980 P2 #2 O5 #9 25 32 0 1.510 1.510 0.000 0.000 8.296 P2 #2 O6 #10 25 6 0 1.609 1.630 -0.021 0.175 5.243 P2 #2 O7 #11 25 32 0 1.507 1.510 -0.003 0.006 8.296 C1 #3 C2 #4 1 1 0 1.520 1.508 0.012 0.047 4.258 C1 #3 O1 #5 1 6 0 1.464 1.418 0.046 0.713 5.047 C2 #4 H1 #12 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #4 H2 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #4 H3 #14 1 5 0 1.094 1.093 0.001 0.000 4.766 O1 #5 H9 #18 6 21 0 0.988 0.972 0.016 0.135 7.794 O2 #6 H5 #16 6 24 0 1.011 0.981 0.030 0.448 7.403 O4 #8 H4 #15 6 24 0 0.972 0.981 -0.009 0.044 7.403 O6 #10 H6 #17 6 24 0 0.974 0.981 -0.007 0.029 7.403 TOTAL BOND STRAIN ENERGY = 2.6574 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 P1 #1 O2 1 25 6 0 107.681 98.288 9.393 2.519 1.394 C1 P1 #1 O3 1 25 32 0 117.985 107.891 10.094 2.462 1.186 C1 P1 #1 O4 1 25 6 0 106.142 98.288 7.854 1.782 1.394 O2 P1 #1 O3 6 25 32 0 113.448 109.688 3.760 0.453 1.501 O2 P1 #1 O4 6 25 6 0 99.517 99.311 0.206 0.002 1.769 O3 P1 #1 O4 32 25 6 0 110.260 109.688 0.572 0.011 1.501 C1 P2 #2 O5 1 25 32 0 108.071 107.891 0.180 0.001 1.186 C1 P2 #2 O6 1 25 6 0 104.241 98.288 5.953 1.038 1.394 C1 P2 #2 O7 1 25 32 0 107.227 107.891 -0.664 0.012 1.186 O5 P2 #2 O6 32 25 6 0 107.595 109.688 -2.093 0.146 1.501 O5 P2 #2 O7 32 25 32 0 121.103 122.857 -1.754 0.085 1.248 O6 P2 #2 O7 6 25 32 0 107.385 109.688 -2.303 0.177 1.501 P1 C1 #3 P2 25 1 25 0 111.374 127.138 -15.764 3.332 0.551 P1 C1 #3 C2 25 1 1 0 112.757 112.356 0.401 0.003 0.803 P1 C1 #3 O1 25 1 6 0 109.484 103.598 5.886 0.853 1.171 P2 C1 #3 C2 25 1 1 0 112.638 112.356 0.282 0.001 0.803 P2 C1 #3 O1 25 1 6 0 103.388 103.598 -0.210 0.001 1.171 C2 C1 #3 O1 1 1 6 0 106.622 108.133 -1.511 0.050 0.992 C1 C2 #4 H1 1 1 5 0 110.944 110.549 0.395 0.002 0.636 C1 C2 #4 H2 1 1 5 0 110.579 110.549 0.030 0.000 0.636 C1 C2 #4 H3 1 1 5 0 111.055 110.549 0.506 0.004 0.636 H1 C2 #4 H2 5 1 5 0 107.456 108.836 -1.380 0.022 0.516 H1 C2 #4 H3 5 1 5 0 108.500 108.836 -0.336 0.001 0.516 H2 C2 #4 H3 5 1 5 0 108.182 108.836 -0.654 0.005 0.516 C1 O1 #5 H9 1 6 21 0 103.235 106.503 -3.268 0.190 0.793 P1 O2 #6 H5 25 6 24 0 110.075 118.533 -8.458 1.008 0.607 P1 O4 #8 H4 25 6 24 0 108.906 118.533 -9.627 1.316 0.607 P2 O6 #10 H6 25 6 24 0 106.840 118.533 -11.693 1.968 0.607 TOTAL ANGLE STRAIN ENERGY = 17.4439 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 P1 #1 O2 1 25 6 0 107.681 9.393 0.015 0.105 0.300 O2 P1 #1 C1 6 25 1 0 107.681 9.393 -0.019 -0.132 0.300 C1 P1 #1 O3 1 25 32 0 117.985 10.094 0.015 0.113 0.300 O3 P1 #1 C1 32 25 1 0 117.985 10.094 -0.010 -0.080 0.300 C1 P1 #1 O4 1 25 6 0 106.142 7.854 0.015 0.088 0.300 O4 P1 #1 C1 6 25 1 0 106.142 7.854 -0.014 -0.084 0.300 O2 P1 #1 O3 6 25 32 0 113.448 3.760 -0.019 -0.053 0.300 O3 P1 #1 O2 32 25 6 0 113.448 3.760 -0.010 -0.030 0.300 O2 P1 #1 O4 6 25 6 0 99.517 0.206 -0.019 -0.003 0.300 O4 P1 #1 O2 6 25 6 0 99.517 0.206 -0.014 -0.002 0.300 O3 P1 #1 O4 32 25 6 0 110.260 0.572 -0.010 -0.005 0.300 O4 P1 #1 O3 6 25 32 0 110.260 0.572 -0.014 -0.006 0.300 C1 P2 #2 O5 1 25 32 0 108.071 0.180 0.062 0.008 0.300 O5 P2 #2 C1 32 25 1 0 108.071 0.180 0.000 0.000 0.300 C1 P2 #2 O6 1 25 6 0 104.241 5.953 0.062 0.278 0.300 O6 P2 #2 C1 6 25 1 0 104.241 5.953 -0.021 -0.095 0.300 C1 P2 #2 O7 1 25 32 0 107.227 -0.664 0.062 -0.031 0.300 O7 P2 #2 C1 32 25 1 0 107.227 -0.664 -0.003 0.002 0.300 O5 P2 #2 O6 32 25 6 0 107.595 -2.093 0.000 0.001 0.300 O6 P2 #2 O5 6 25 32 0 107.595 -2.093 -0.021 0.033 0.300 O5 P2 #2 O7 32 25 32 0 121.103 -1.754 0.000 0.001 0.300 O7 P2 #2 O5 32 25 32 0 121.103 -1.754 -0.003 0.004 0.300 O6 P2 #2 O7 6 25 32 0 107.385 -2.303 -0.021 0.037 0.300 O7 P2 #2 O6 32 25 6 0 107.385 -2.303 -0.003 0.006 0.300 P1 C1 #3 P2 25 1 25 0 111.374 -15.764 0.015 -0.294 0.500 P2 C1 #3 P1 25 1 25 0 111.374 -15.764 0.062 -1.228 0.500 P1 C1 #3 C2 25 1 1 0 112.757 0.401 0.015 0.007 0.500 C2 C1 #3 P1 1 1 25 0 112.757 0.401 0.012 0.004 0.300 P1 C1 #3 O1 25 1 6 0 109.484 5.886 0.015 0.110 0.500 O1 C1 #3 P1 6 1 25 0 109.484 5.886 0.046 0.206 0.300 P2 C1 #3 C2 25 1 1 0 112.638 0.282 0.062 0.022 0.500 C2 C1 #3 P2 1 1 25 0 112.638 0.282 0.012 0.003 0.300 P2 C1 #3 O1 25 1 6 0 103.388 -0.210 0.062 -0.016 0.500 O1 C1 #3 P2 6 1 25 0 103.388 -0.210 0.046 -0.007 0.300 C2 C1 #3 O1 1 1 6 0 106.622 -1.511 0.012 -0.008 0.173 O1 C1 #3 C2 6 1 1 0 106.622 -1.511 0.046 -0.073 0.417 C1 C2 #4 H1 1 1 5 0 110.944 0.395 0.012 0.003 0.227 H1 C2 #4 C1 5 1 1 0 110.944 0.395 0.002 0.000 0.070 C1 C2 #4 H2 1 1 5 0 110.579 0.030 0.012 0.000 0.227 H2 C2 #4 C1 5 1 1 0 110.579 0.030 0.002 0.000 0.070 C1 C2 #4 H3 1 1 5 0 111.055 0.506 0.012 0.004 0.227 H3 C2 #4 C1 5 1 1 0 111.055 0.506 0.001 0.000 0.070 H1 C2 #4 H2 5 1 5 0 107.456 -1.380 0.002 -0.001 0.115 H2 C2 #4 H1 5 1 5 0 107.456 -1.380 0.002 -0.001 0.115 H1 C2 #4 H3 5 1 5 0 108.500 -0.336 0.002 0.000 0.115 H3 C2 #4 H1 5 1 5 0 108.500 -0.336 0.001 0.000 0.115 H2 C2 #4 H3 5 1 5 0 108.182 -0.654 0.002 0.000 0.115 H3 C2 #4 H2 5 1 5 0 108.182 -0.654 0.001 0.000 0.115 C1 O1 #5 H9 1 6 21 0 103.235 -3.268 0.046 -0.097 0.256 H9 O1 #5 C1 21 6 1 0 103.235 -3.268 0.016 -0.019 0.143 P1 O2 #6 H5 25 6 24 0 110.075 -8.458 -0.019 0.139 0.350 H5 O2 #6 P1 24 6 25 0 110.075 -8.458 0.030 -0.032 0.050 P1 O4 #8 H4 25 6 24 0 108.906 -9.627 -0.014 0.120 0.350 H4 O4 #8 P1 24 6 25 0 108.906 -9.627 -0.009 0.011 0.050 P2 O6 #10 H6 25 6 24 0 106.840 -11.693 -0.021 0.217 0.350 H6 O6 #10 P2 24 6 25 0 106.840 -11.693 -0.007 0.011 0.050 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7667 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #3 P2 #2 O5 25 1 25 32 0 23.057 0.203 0.000 0.000 0.300 P1 C1 #3 P2 #2 O6 25 1 25 6 0 -91.202 0.159 0.000 0.000 0.300 P1 C1 #3 P2 #2 O7 25 1 25 32 0 155.130 0.110 0.000 0.000 0.300 P1 C1 #3 C2 #4 H1 25 1 1 5 0 -178.707 0.000 0.000 0.000 0.295 P1 C1 #3 C2 #4 H2 25 1 1 5 0 -59.577 0.000 0.000 0.000 0.295 P1 C1 #3 C2 #4 H3 25 1 1 5 0 60.535 0.000 0.000 0.000 0.295 P1 C1 #3 O1 #5 H9 25 1 6 21 0 -140.729 0.147 0.000 0.000 0.200 P2 C1 #3 P1 #1 O2 25 1 25 6 0 -41.324 0.066 0.000 0.000 0.300 P2 C1 #3 P1 #1 O3 25 1 25 32 0 88.641 0.139 0.000 0.000 0.300 P2 C1 #3 P1 #1 O4 25 1 25 6 0 -147.163 0.172 0.000 0.000 0.300 P2 C1 #3 C2 #4 H1 25 1 1 5 0 54.196 0.007 0.000 0.000 0.295 P2 C1 #3 C2 #4 H2 25 1 1 5 0 173.326 0.009 0.000 0.000 0.295 P2 C1 #3 C2 #4 H3 25 1 1 5 0 -66.561 0.009 0.000 0.000 0.295 P2 C1 #3 O1 #5 H9 25 1 6 21 0 -21.939 0.141 0.000 0.000 0.200 C1 P1 #1 O2 #6 H5 1 25 6 24 0 33.692 0.263 0.000 0.000 0.650 C1 P1 #1 O4 #8 H4 1 25 6 24 0 -179.487 0.000 0.000 0.000 0.650 C1 P2 #2 O6 #10 H6 1 25 6 24 0 -177.888 0.002 0.000 0.000 0.650 C2 C1 #3 P1 #1 O2 1 1 25 6 0 -169.088 0.024 0.000 0.000 0.300 C2 C1 #3 P1 #1 O3 1 1 25 32 0 -39.122 0.174 0.000 0.288 0.218 C2 C1 #3 P1 #1 O4 1 1 25 6 0 85.073 0.112 0.000 0.000 0.300 C2 C1 #3 P2 #2 O5 1 1 25 32 0 150.885 0.172 0.000 0.288 0.218 C2 C1 #3 P2 #2 O6 1 1 25 6 0 36.626 0.099 0.000 0.000 0.300 C2 C1 #3 P2 #2 O7 1 1 25 32 0 -77.042 0.314 0.000 0.288 0.218 C2 C1 #3 O1 #5 H9 1 1 6 21 0 97.006 0.427 0.000 0.270 0.237 O1 C1 #3 P1 #1 O2 6 1 25 6 0 72.393 0.030 0.000 0.000 0.300 O1 C1 #3 P1 #1 O3 6 1 25 32 0 -157.642 0.092 0.000 0.000 0.300 O1 C1 #3 P1 #1 O4 6 1 25 6 0 -33.446 0.123 0.000 0.000 0.300 O1 C1 #3 P2 #2 O5 6 1 25 32 0 -94.417 0.184 0.000 0.000 0.300 O1 C1 #3 P2 #2 O6 6 1 25 6 0 151.325 0.140 0.000 0.000 0.300 O1 C1 #3 P2 #2 O7 6 1 25 32 0 37.656 0.091 0.000 0.000 0.300 O1 C1 #3 C2 #4 H1 6 1 1 5 0 -58.528 0.283 -0.654 1.072 0.279 O1 C1 #3 C2 #4 H2 6 1 1 5 0 60.602 0.326 -0.654 1.072 0.279 O1 C1 #3 C2 #4 H3 6 1 1 5 0 -179.286 0.000 -0.654 1.072 0.279 O2 P1 #1 O4 #8 H4 6 25 6 24 0 68.852 -8.757 -3.209 -7.622 1.065 O3 P1 #1 O2 #6 H5 32 25 6 24 0 -98.770 -5.542 -5.891 -3.332 0.290 O3 P1 #1 O4 #8 H4 32 25 6 24 0 -50.617 -6.788 -5.891 -3.332 0.290 O4 P1 #1 O2 #6 H5 6 25 6 24 0 144.138 -2.227 -3.209 -7.622 1.065 O5 P2 #2 O6 #10 H6 32 25 6 24 0 67.516 -6.906 -5.891 -3.332 0.290 O7 P2 #2 O6 #10 H6 32 25 6 24 0 -64.333 -6.924 -5.891 -3.332 0.290 TOTAL TORSION STRAIN ENERGY = -33.1247 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -141.818 7.575 21.508 -13.932 -116.268 -33.125 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #6 P2 #2 3.218 0.032 0.662 -0.630 -68.836 3.651 0.138 O2 #6 C2 #4 4.120 -0.054 0.022 -0.076 0.000 3.771 0.068 O2 #6 O1 #5 3.292 -0.051 0.203 -0.253 39.084 3.558 0.076 O3 #7 P2 #2 3.872 -0.127 0.072 -0.199 -52.062 3.679 0.139 O3 #7 C2 #4 3.248 0.086 0.466 -0.380 0.000 3.795 0.069 O3 #7 O1 #5 4.018 -0.055 0.018 -0.073 29.144 3.590 0.076 O4 #8 P2 #2 4.328 -0.076 0.015 -0.090 -51.378 3.651 0.138 O4 #8 C2 #4 3.492 -0.046 0.178 -0.224 0.000 3.771 0.068 O4 #8 O1 #5 2.893 0.338 0.922 -0.585 44.376 3.558 0.076 O5 #9 P1 #1 3.081 0.327 1.211 -0.884 -93.889 3.679 0.139 O5 #9 C2 #4 4.013 -0.062 0.033 -0.096 0.000 3.795 0.069 O5 #9 O1 #5 3.403 -0.066 0.149 -0.216 46.589 3.590 0.076 O5 #9 O2 #6 2.496 2.892 4.482 -1.589 95.550 3.590 0.076 O5 #9 O3 #7 3.886 -0.065 0.030 -0.096 56.108 3.620 0.076 O6 #10 P1 #1 3.746 -0.134 0.099 -0.234 -62.863 3.651 0.138 O6 #10 C2 #4 3.005 0.432 1.025 -0.593 0.000 3.771 0.068 O6 #10 O1 #5 3.893 -0.061 0.024 -0.085 33.124 3.558 0.076 O6 #10 O3 #7 3.974 -0.058 0.020 -0.078 44.545 3.590 0.076 O7 #11 P1 #1 4.277 -0.084 0.019 -0.104 -67.927 3.679 0.139 O7 #11 C2 #4 3.401 -0.012 0.270 -0.282 0.000 3.795 0.069 O7 #11 O1 #5 2.814 0.633 1.373 -0.740 56.186 3.590 0.076 H1 #12 P1 #1 3.764 -0.049 0.019 -0.068 0.000 3.449 0.061 H1 #12 P2 #2 2.982 0.051 0.363 -0.312 0.000 3.449 0.061 H1 #12 O1 #5 2.636 0.244 0.563 -0.318 0.000 3.325 0.035 H1 #12 O6 #10 3.108 -0.027 0.083 -0.110 0.000 3.325 0.035 H1 #12 O7 #11 3.063 -0.015 0.113 -0.128 0.000 3.368 0.034 H2 #13 P1 #1 2.992 0.043 0.349 -0.305 0.000 3.449 0.061 H2 #13 P2 #2 3.801 -0.047 0.017 -0.064 0.000 3.449 0.061 H2 #13 O1 #5 2.648 0.227 0.537 -0.310 0.000 3.325 0.035 H2 #13 O3 #7 3.404 -0.034 0.030 -0.064 0.000 3.368 0.034 H2 #13 O4 #8 3.191 -0.033 0.059 -0.092 0.000 3.325 0.035 H3 #14 P1 #1 3.007 0.033 0.329 -0.296 0.000 3.449 0.061 H3 #14 P2 #2 3.092 -0.011 0.236 -0.247 0.000 3.449 0.061 H3 #14 O1 #5 3.364 -0.035 0.030 -0.065 0.000 3.325 0.035 H3 #14 O3 #7 2.957 0.012 0.173 -0.161 0.000 3.368 0.034 H3 #14 O6 #10 2.714 0.145 0.409 -0.264 0.000 3.325 0.035 H5 #16 P2 #2 2.558 0.351 0.896 -0.545 74.564 3.174 0.067 H5 #16 C1 #3 2.737 0.082 0.295 -0.213 12.512 3.276 0.033 H5 #16 O5 #9 1.545 2.115 2.925 -0.810 -98.893 2.494 0.019 H9 #18 P1 #1 3.425 -0.057 0.025 -0.082 35.616 3.174 0.067 H9 #18 P2 #2 2.346 1.262 2.212 -0.950 48.696 3.174 0.067 H9 #18 C2 #4 2.812 0.037 0.216 -0.179 0.000 3.276 0.033 H9 #18 O7 #11 2.042 0.072 0.209 -0.137 -60.317 2.494 0.019 H9 #18 H1 #12 2.721 -0.021 0.029 -0.050 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5,5-DIMETHYL-2-(N-HYDROXY)AMINOMETHYLENE-M-BENZOQUINONE 2-( 981051417 New Structure Name/Conformational Index: JEVXIR RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 -O- O2 #2 O=CR O3 #3 O=CR N1 #4 NC=C C1 #5 C=C C2 #6 C=OR C3 #7 CR C4 #8 CR C5 #9 CR C6 #10 C=OR C7 #11 C=C C8 #12 CR C9 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HO H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC H13 #26 HNCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 7 O3 #3 7 N1 #4 40 C1 #5 2 C2 #6 3 C3 #7 1 C4 #8 1 C5 #9 1 C6 #10 3 C7 #11 2 C8 #12 1 C9 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 21 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 H13 #26 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.379 O2 #2 -0.570 O3 #3 -0.570 N1 #4 -0.521 C1 #5 0.029 C2 #6 0.495 C3 #7 0.061 C4 #8 0.000 C5 #9 0.061 C6 #10 0.495 C7 #11 -0.050 C8 #12 0.000 C9 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.150 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.400 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 42.45555 Bond Stretching 2.11662 Angle Bending 4.87492 Out-of-Plane Bending -0.37590 Stretch-Bend 0.28423 Bond Torsion Rotatable Bonds 2.39523 Ring Bonds 0.79299 Total Torsion 3.18822 Nonbonded vdW Repulsion 45.65275 vdW Attraction -26.14762 Net vdW 19.50513 Electrostatic 12.86234 RMS gradient = 3.07E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #4 6 40 0 1.390 1.389 0.001 0.000 4.609 O1 #1 H7 #20 6 21 0 0.976 0.972 0.004 0.009 7.794 O2 #2 C2 #6 7 3 0 1.230 1.222 0.008 0.062 12.950 O3 #3 C6 #10 7 3 0 1.233 1.222 0.011 0.103 12.950 N1 #4 C7 #11 40 2 0 1.378 1.370 0.008 0.029 6.110 N1 #4 H13 #26 40 28 0 1.032 1.018 0.014 0.096 6.576 C1 #5 C2 #6 2 3 1 1.489 1.468 0.021 0.139 4.565 C1 #5 C6 #10 2 3 1 1.490 1.468 0.022 0.150 4.565 C1 #5 C7 #11 2 2 0 1.344 1.333 0.011 0.087 9.505 C2 #6 C3 #7 3 1 0 1.513 1.492 0.021 0.131 4.190 C3 #7 C4 #8 1 1 0 1.537 1.508 0.029 0.240 4.258 C3 #7 H1 #14 1 5 0 1.097 1.093 0.004 0.006 4.766 C3 #7 H8 #21 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #8 C5 #9 1 1 0 1.537 1.508 0.029 0.238 4.258 C4 #8 C8 #12 1 1 0 1.541 1.508 0.033 0.320 4.258 C4 #8 C9 #13 1 1 0 1.542 1.508 0.034 0.323 4.258 C5 #9 C6 #10 1 3 0 1.513 1.492 0.021 0.133 4.190 C5 #9 H2 #15 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #9 H9 #22 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #11 H3 #16 2 5 0 1.090 1.083 0.007 0.016 5.170 C8 #12 H4 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #12 H10 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #12 H11 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #13 H5 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #13 H6 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #13 H12 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.1166 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 H7 40 6 21 0 103.062 101.417 1.645 0.066 1.124 O1 N1 #4 C7 6 40 2 0 117.492 115.626 1.866 0.099 1.316 O1 N1 #4 H13 6 40 28 0 114.412 110.000 4.412 0.368 0.889 C7 N1 #4 H13 2 40 28 0 113.019 111.053 1.966 0.064 0.767 C2 C1 #5 C6 3 2 3 2 121.099 120.370 0.729 0.010 0.853 C2 C1 #5 C7 3 2 2 1 118.378 111.297 7.081 0.569 0.545 C6 C1 #5 C7 3 2 2 1 120.523 111.297 9.226 0.951 0.545 O2 C2 #6 C1 7 3 2 1 121.903 122.623 -0.720 0.011 0.936 O2 C2 #6 C3 7 3 1 0 120.262 124.410 -4.148 0.364 0.938 C1 C2 #6 C3 2 3 1 1 117.793 116.853 0.940 0.021 1.106 C2 C3 #7 C4 3 1 1 0 113.752 107.517 6.235 0.633 0.777 C2 C3 #7 H1 3 1 5 0 107.846 108.385 -0.539 0.004 0.650 C2 C3 #7 H8 3 1 5 0 106.947 108.385 -1.438 0.030 0.650 C4 C3 #7 H1 1 1 5 0 109.723 110.549 -0.826 0.010 0.636 C4 C3 #7 H8 1 1 5 0 110.759 110.549 0.210 0.001 0.636 H1 C3 #7 H8 5 1 5 0 107.576 108.836 -1.260 0.018 0.516 C3 C4 #8 C5 1 1 1 0 109.789 109.608 0.181 0.001 0.851 C3 C4 #8 C8 1 1 1 0 108.583 109.608 -1.025 0.020 0.851 C3 C4 #8 C9 1 1 1 0 110.979 109.608 1.371 0.035 0.851 C5 C4 #8 C8 1 1 1 0 108.598 109.608 -1.010 0.019 0.851 C5 C4 #8 C9 1 1 1 0 110.925 109.608 1.317 0.032 0.851 C8 C4 #8 C9 1 1 1 0 107.887 109.608 -1.721 0.056 0.851 C4 C5 #9 C6 1 1 3 0 114.106 107.517 6.589 0.705 0.777 C4 C5 #9 H2 1 1 5 0 109.741 110.549 -0.808 0.009 0.636 C4 C5 #9 H9 1 1 5 0 110.575 110.549 0.026 0.000 0.636 C6 C5 #9 H2 3 1 5 0 107.824 108.385 -0.561 0.005 0.650 C6 C5 #9 H9 3 1 5 0 106.740 108.385 -1.645 0.039 0.650 H2 C5 #9 H9 5 1 5 0 107.602 108.836 -1.234 0.017 0.516 O3 C6 #10 C1 7 3 2 1 121.633 122.623 -0.990 0.020 0.936 O3 C6 #10 C5 7 3 1 0 120.209 124.410 -4.201 0.374 0.938 C1 C6 #10 C5 2 3 1 1 118.084 116.853 1.231 0.036 1.106 N1 C7 #11 C1 40 2 2 0 128.814 126.830 1.984 0.066 0.773 N1 C7 #11 H3 40 2 5 0 110.961 112.322 -1.361 0.023 0.568 C1 C7 #11 H3 2 2 5 0 120.224 121.004 -0.780 0.007 0.535 C4 C8 #12 H4 1 1 5 0 111.175 110.549 0.626 0.005 0.636 C4 C8 #12 H10 1 1 5 0 111.174 110.549 0.625 0.005 0.636 C4 C8 #12 H11 1 1 5 0 111.300 110.549 0.751 0.008 0.636 H4 C8 #12 H10 5 1 5 0 107.753 108.836 -1.083 0.013 0.516 H4 C8 #12 H11 5 1 5 0 107.636 108.836 -1.200 0.016 0.516 H10 C8 #12 H11 5 1 5 0 107.625 108.836 -1.211 0.017 0.516 C4 C9 #13 H5 1 1 5 0 110.943 110.549 0.394 0.002 0.636 C4 C9 #13 H6 1 1 5 0 110.946 110.549 0.397 0.002 0.636 C4 C9 #13 H12 1 1 5 0 112.493 110.549 1.944 0.052 0.636 H5 C9 #13 H6 5 1 5 0 107.528 108.836 -1.308 0.020 0.516 H5 C9 #13 H12 5 1 5 0 107.327 108.836 -1.509 0.026 0.516 H6 C9 #13 H12 5 1 5 0 107.373 108.836 -1.463 0.024 0.516 TOTAL ANGLE STRAIN ENERGY = 4.8749 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 H7 40 6 21 0 103.062 1.645 0.001 0.001 0.300 H7 O1 #1 N1 21 6 40 0 103.062 1.645 0.004 0.002 0.100 O1 N1 #4 C7 6 40 2 0 117.492 1.866 0.001 0.001 0.300 C7 N1 #4 O1 2 40 6 0 117.492 1.866 0.008 0.011 0.300 O1 N1 #4 H13 6 40 28 0 114.412 4.412 0.001 0.002 0.300 H13 N1 #4 O1 28 40 6 0 114.412 4.412 0.014 0.016 0.100 C7 N1 #4 H13 2 40 28 0 113.019 1.966 0.008 0.014 0.342 H13 N1 #4 C7 28 40 2 0 113.019 1.966 0.014 0.011 0.156 C2 C1 #5 C6 3 2 3 3 121.099 0.729 0.021 0.012 0.300 C6 C1 #5 C2 3 2 3 3 121.099 0.729 0.022 0.012 0.300 C2 C1 #5 C7 3 2 2 2 118.378 7.081 0.021 0.042 0.112 C7 C1 #5 C2 2 2 3 2 118.378 7.081 0.011 0.031 0.155 C6 C1 #5 C7 3 2 2 2 120.523 9.226 0.022 0.057 0.112 C7 C1 #5 C6 2 2 3 2 120.523 9.226 0.011 0.041 0.155 O2 C2 #6 C1 7 3 2 1 121.903 -0.720 0.008 -0.012 0.794 C1 C2 #6 O2 2 3 7 1 121.903 -0.720 0.021 -0.008 0.214 O2 C2 #6 C3 7 3 1 0 120.262 -4.148 0.008 -0.074 0.856 C3 C2 #6 O2 1 3 7 0 120.262 -4.148 0.021 -0.034 0.154 C1 C2 #6 C3 2 3 1 2 117.793 0.940 0.021 0.020 0.409 C3 C2 #6 C1 1 3 2 2 117.793 0.940 0.021 0.012 0.246 C2 C3 #7 C4 3 1 1 0 113.752 6.235 0.021 0.031 0.092 C4 C3 #7 C2 1 1 3 0 113.752 6.235 0.029 0.095 0.211 C2 C3 #7 H1 3 1 5 0 107.846 -0.539 0.021 -0.005 0.157 H1 C3 #7 C2 5 1 3 0 107.846 -0.539 0.004 -0.001 0.115 C2 C3 #7 H8 3 1 5 0 106.947 -1.438 0.021 -0.012 0.157 H8 C3 #7 C2 5 1 3 0 106.947 -1.438 0.004 -0.002 0.115 C4 C3 #7 H1 1 1 5 0 109.723 -0.826 0.029 -0.014 0.227 H1 C3 #7 C4 5 1 1 0 109.723 -0.826 0.004 -0.001 0.070 C4 C3 #7 H8 1 1 5 0 110.759 0.210 0.029 0.003 0.227 H8 C3 #7 C4 5 1 1 0 110.759 0.210 0.004 0.000 0.070 H1 C3 #7 H8 5 1 5 0 107.576 -1.260 0.004 -0.002 0.115 H8 C3 #7 H1 5 1 5 0 107.576 -1.260 0.004 -0.002 0.115 C3 C4 #8 C5 1 1 1 0 109.789 0.181 0.029 0.003 0.206 C5 C4 #8 C3 1 1 1 0 109.789 0.181 0.029 0.003 0.206 C3 C4 #8 C8 1 1 1 0 108.583 -1.025 0.029 -0.015 0.206 C8 C4 #8 C3 1 1 1 0 108.583 -1.025 0.033 -0.018 0.206 C3 C4 #8 C9 1 1 1 0 110.979 1.371 0.029 0.020 0.206 C9 C4 #8 C3 1 1 1 0 110.979 1.371 0.034 0.024 0.206 C5 C4 #8 C8 1 1 1 0 108.598 -1.010 0.029 -0.015 0.206 C8 C4 #8 C5 1 1 1 0 108.598 -1.010 0.033 -0.017 0.206 C5 C4 #8 C9 1 1 1 0 110.925 1.317 0.029 0.020 0.206 C9 C4 #8 C5 1 1 1 0 110.925 1.317 0.034 0.023 0.206 C8 C4 #8 C9 1 1 1 0 107.887 -1.721 0.033 -0.030 0.206 C9 C4 #8 C8 1 1 1 0 107.887 -1.721 0.034 -0.030 0.206 C4 C5 #9 C6 1 1 3 0 114.106 6.589 0.029 0.100 0.211 C6 C5 #9 C4 3 1 1 0 114.106 6.589 0.021 0.033 0.092 C4 C5 #9 H2 1 1 5 0 109.741 -0.808 0.029 -0.013 0.227 H2 C5 #9 C4 5 1 1 0 109.741 -0.808 0.004 -0.001 0.070 C4 C5 #9 H9 1 1 5 0 110.575 0.026 0.029 0.000 0.227 H9 C5 #9 C4 5 1 1 0 110.575 0.026 0.004 0.000 0.070 C6 C5 #9 H2 3 1 5 0 107.824 -0.561 0.021 -0.005 0.157 H2 C5 #9 C6 5 1 3 0 107.824 -0.561 0.004 -0.001 0.115 C6 C5 #9 H9 3 1 5 0 106.740 -1.645 0.021 -0.014 0.157 H9 C5 #9 C6 5 1 3 0 106.740 -1.645 0.004 -0.002 0.115 H2 C5 #9 H9 5 1 5 0 107.602 -1.234 0.004 -0.001 0.115 H9 C5 #9 H2 5 1 5 0 107.602 -1.234 0.004 -0.002 0.115 O3 C6 #10 C1 7 3 2 1 121.633 -0.990 0.011 -0.021 0.794 C1 C6 #10 O3 2 3 7 1 121.633 -0.990 0.022 -0.012 0.214 O3 C6 #10 C5 7 3 1 0 120.209 -4.201 0.011 -0.096 0.856 C5 C6 #10 O3 1 3 7 0 120.209 -4.201 0.021 -0.035 0.154 C1 C6 #10 C5 2 3 1 2 118.084 1.231 0.022 0.028 0.409 C5 C6 #10 C1 1 3 2 2 118.084 1.231 0.021 0.016 0.246 N1 C7 #11 C1 40 2 2 0 128.814 1.984 0.008 0.016 0.390 C1 C7 #11 N1 2 2 40 0 128.814 1.984 0.011 0.016 0.289 N1 C7 #11 H3 40 2 5 0 110.961 -1.361 0.008 -0.013 0.463 H3 C7 #11 N1 5 2 40 0 110.961 -1.361 0.007 -0.002 0.070 C1 C7 #11 H3 2 2 5 0 120.224 -0.780 0.011 -0.005 0.207 H3 C7 #11 C1 5 2 2 0 120.224 -0.780 0.007 -0.002 0.157 C4 C8 #12 H4 1 1 5 0 111.175 0.626 0.033 0.012 0.227 H4 C8 #12 C4 5 1 1 0 111.175 0.626 0.003 0.000 0.070 C4 C8 #12 H10 1 1 5 0 111.174 0.625 0.033 0.012 0.227 H10 C8 #12 C4 5 1 1 0 111.174 0.625 0.003 0.000 0.070 C4 C8 #12 H11 1 1 5 0 111.300 0.751 0.033 0.014 0.227 H11 C8 #12 C4 5 1 1 0 111.300 0.751 0.003 0.000 0.070 H4 C8 #12 H10 5 1 5 0 107.753 -1.083 0.003 -0.001 0.115 H10 C8 #12 H4 5 1 5 0 107.753 -1.083 0.003 -0.001 0.115 H4 C8 #12 H11 5 1 5 0 107.636 -1.200 0.003 -0.001 0.115 H11 C8 #12 H4 5 1 5 0 107.636 -1.200 0.003 -0.001 0.115 H10 C8 #12 H11 5 1 5 0 107.625 -1.211 0.003 -0.001 0.115 H11 C8 #12 H10 5 1 5 0 107.625 -1.211 0.003 -0.001 0.115 C4 C9 #13 H5 1 1 5 0 110.943 0.394 0.034 0.008 0.227 H5 C9 #13 C4 5 1 1 0 110.943 0.394 0.003 0.000 0.070 C4 C9 #13 H6 1 1 5 0 110.946 0.397 0.034 0.008 0.227 H6 C9 #13 C4 5 1 1 0 110.946 0.397 0.003 0.000 0.070 C4 C9 #13 H12 1 1 5 0 112.493 1.944 0.034 0.037 0.227 H12 C9 #13 C4 5 1 1 0 112.493 1.944 0.001 0.000 0.070 H5 C9 #13 H6 5 1 5 0 107.528 -1.308 0.003 -0.001 0.115 H6 C9 #13 H5 5 1 5 0 107.528 -1.308 0.003 -0.001 0.115 H5 C9 #13 H12 5 1 5 0 107.327 -1.509 0.003 -0.001 0.115 H12 C9 #13 H5 5 1 5 0 107.327 -1.509 0.001 -0.001 0.115 H6 C9 #13 H12 5 1 5 0 107.373 -1.463 0.003 -0.001 0.115 H12 C9 #13 H6 5 1 5 0 107.373 -1.463 0.001 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2842 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C7 H13 #26 6 40 2 28 39.173 -0.168 -0.005 O1 N1 H13 C7 #11 6 40 28 2 -37.978 -0.158 -0.005 C7 N1 H13 O1 #1 2 40 28 6 37.504 -0.154 -0.005 C2 C1 C6 C7 #11 3 2 3 2 0.000 0.000 0.020 C2 C1 C7 C6 #10 3 2 2 3 0.000 0.000 0.020 C6 C1 C7 C2 #6 3 2 2 3 0.000 0.000 0.020 O2 C2 C1 C3 #7 7 3 2 1 -2.086 0.013 0.138 O2 C2 C3 C1 #5 7 3 1 2 2.050 0.013 0.138 C1 C2 C3 O2 #2 2 3 1 7 -2.002 0.012 0.138 O3 C6 C1 C5 #9 7 3 2 1 2.753 0.023 0.138 O3 C6 C5 C1 #5 7 3 1 2 -2.712 0.022 0.138 C1 C6 C5 O3 #3 2 3 1 7 2.656 0.021 0.138 N1 C7 C1 H3 #16 40 2 2 5 0.221 0.000 0.012 N1 C7 H3 C1 #5 40 2 5 2 -0.184 0.000 0.012 C1 C7 H3 N1 #4 2 2 5 40 0.199 0.000 0.012 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3759 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #4 C7 #11 C1 6 40 2 2 0 -151.064 0.866 0.000 3.700 0.000 O1 N1 #4 C7 #11 H3 6 40 2 5 0 29.173 0.879 0.000 3.700 0.000 O2 C2 #6 C1 #5 C6 7 3 2 3 1 178.371 0.002 0.000 2.500 0.000 O2 C2 #6 C1 #5 C7 7 3 2 2 1 -1.612 0.363 0.362 1.978 0.000 O2 C2 #6 C3 #7 C4 7 3 1 1 0 152.972 0.211 0.825 0.139 0.325 O2 C2 #6 C3 #7 H1 7 3 1 5 0 31.033 0.384 0.659 -1.407 0.308 O2 C2 #6 C3 #7 H8 7 3 1 5 0 -84.418 -0.923 0.659 -1.407 0.308 O3 C6 #10 C1 #5 C2 7 3 2 3 1 -176.105 0.012 0.000 2.500 0.000 O3 C6 #10 C1 #5 C7 7 3 2 2 1 3.878 0.371 0.362 1.978 0.000 O3 C6 #10 C5 #9 C4 7 3 1 1 0 -156.635 0.163 0.825 0.139 0.325 O3 C6 #10 C5 #9 H2 7 3 1 5 0 -34.457 0.269 0.659 -1.407 0.308 O3 C6 #10 C5 #9 H9 7 3 1 5 0 80.911 -0.907 0.659 -1.407 0.308 N1 C7 #11 C1 #5 C2 40 2 2 3 0 -178.672 0.006 0.000 12.000 0.000 N1 C7 #11 C1 #5 C6 40 2 2 3 0 1.344 0.007 0.000 12.000 0.000 C1 C2 #6 C3 #7 C4 2 3 1 1 2 -29.346 0.301 0.000 0.500 0.350 C1 C2 #6 C3 #7 H1 2 3 1 5 2 -151.285 0.054 0.000 0.000 0.115 C1 C2 #6 C3 #7 H8 2 3 1 5 2 93.264 0.067 0.000 0.000 0.115 C1 C6 #10 C5 #9 C4 2 3 1 1 2 26.439 0.307 0.000 0.500 0.350 C1 C6 #10 C5 #9 H2 2 3 1 5 2 148.618 0.062 0.000 0.000 0.115 C1 C6 #10 C5 #9 H9 2 3 1 5 2 -96.015 0.075 0.000 0.000 0.115 C1 C7 #11 N1 #4 H13 2 2 40 28 0 -14.403 -0.226 0.000 3.756 -0.530 C2 C1 #5 C6 #10 C5 3 2 3 1 1 0.775 0.000 0.000 2.500 0.000 C2 C1 #5 C7 #11 H3 3 2 2 5 0 1.072 0.004 0.000 12.000 0.000 C2 C3 #7 C4 #8 C5 3 1 1 1 0 55.190 -0.051 0.066 -0.156 0.143 C2 C3 #7 C4 #8 C8 3 1 1 1 0 173.781 0.002 0.066 -0.156 0.143 C2 C3 #7 C4 #8 C9 3 1 1 1 0 -67.798 -0.082 0.066 -0.156 0.143 C3 C2 #6 C1 #5 C6 1 3 2 3 1 0.730 0.000 0.000 2.500 0.000 C3 C2 #6 C1 #5 C7 1 3 2 2 1 -179.254 0.000 -0.325 1.553 -0.487 C3 C4 #8 C5 #9 C6 1 1 1 3 0 -53.698 -0.045 0.066 -0.156 0.143 C3 C4 #8 C5 #9 H2 1 1 1 5 0 -174.818 0.001 0.639 -0.630 0.264 C3 C4 #8 C5 #9 H9 1 1 1 5 0 66.634 -0.077 0.639 -0.630 0.264 C3 C4 #8 C8 #12 H4 1 1 1 5 0 -179.517 0.000 0.639 -0.630 0.264 C3 C4 #8 C8 #12 H10 1 1 1 5 0 60.435 0.001 0.639 -0.630 0.264 C3 C4 #8 C8 #12 H11 1 1 1 5 0 -59.534 0.013 0.639 -0.630 0.264 C3 C4 #8 C9 #13 H5 1 1 1 5 0 -178.284 0.000 0.639 -0.630 0.264 C3 C4 #8 C9 #13 H6 1 1 1 5 0 -58.825 0.024 0.639 -0.630 0.264 C3 C4 #8 C9 #13 H12 1 1 1 5 0 61.475 -0.014 0.639 -0.630 0.264 C5 C4 #8 C3 #7 H1 1 1 1 5 0 176.084 0.001 0.639 -0.630 0.264 C5 C4 #8 C3 #7 H8 1 1 1 5 0 -65.300 -0.062 0.639 -0.630 0.264 C5 C4 #8 C8 #12 H4 1 1 1 5 0 -60.177 0.004 0.639 -0.630 0.264 C5 C4 #8 C8 #12 H10 1 1 1 5 0 179.775 0.000 0.639 -0.630 0.264 C5 C4 #8 C8 #12 H11 1 1 1 5 0 59.806 0.010 0.639 -0.630 0.264 C5 C4 #8 C9 #13 H5 1 1 1 5 0 59.385 0.016 0.639 -0.630 0.264 C5 C4 #8 C9 #13 H6 1 1 1 5 0 178.844 0.000 0.639 -0.630 0.264 C5 C4 #8 C9 #13 H12 1 1 1 5 0 -60.856 -0.005 0.639 -0.630 0.264 C5 C6 #10 C1 #5 C7 1 3 2 2 1 -179.242 0.000 -0.325 1.553 -0.487 C6 C1 #5 C7 #11 H3 3 2 2 5 0 -178.911 0.004 0.000 12.000 0.000 C6 C5 #9 C4 #8 C8 3 1 1 1 0 -172.279 0.003 0.066 -0.156 0.143 C6 C5 #9 C4 #8 C9 3 1 1 1 0 69.323 -0.084 0.066 -0.156 0.143 C7 N1 #4 O1 #1 H7 2 40 6 21 0 -118.233 0.273 0.000 0.000 0.274 C8 C4 #8 C3 #7 H1 1 1 1 5 0 -65.326 -0.062 0.639 -0.630 0.264 C8 C4 #8 C3 #7 H8 1 1 1 5 0 53.291 0.114 0.639 -0.630 0.264 C8 C4 #8 C5 #9 H2 1 1 1 5 0 66.601 -0.076 0.639 -0.630 0.264 C8 C4 #8 C5 #9 H9 1 1 1 5 0 -51.947 0.137 0.639 -0.630 0.264 C8 C4 #8 C9 #13 H5 1 1 1 5 0 -59.443 0.015 0.639 -0.630 0.264 C8 C4 #8 C9 #13 H6 1 1 1 5 0 60.016 0.007 0.639 -0.630 0.264 C8 C4 #8 C9 #13 H12 1 1 1 5 0 -179.684 0.000 0.639 -0.630 0.264 C9 C4 #8 C3 #7 H1 1 1 1 5 0 53.095 0.117 0.639 -0.630 0.264 C9 C4 #8 C3 #7 H8 1 1 1 5 0 171.712 0.002 0.639 -0.630 0.264 C9 C4 #8 C5 #9 H2 1 1 1 5 0 -51.798 0.140 0.639 -0.630 0.264 C9 C4 #8 C5 #9 H9 1 1 1 5 0 -170.346 0.003 0.639 -0.630 0.264 C9 C4 #8 C8 #12 H4 1 1 1 5 0 60.125 0.005 0.639 -0.630 0.264 C9 C4 #8 C8 #12 H10 1 1 1 5 0 -59.923 0.008 0.639 -0.630 0.264 C9 C4 #8 C8 #12 H11 1 1 1 5 0 -179.892 0.000 0.639 -0.630 0.264 H3 C7 #11 N1 #4 H13 5 2 40 28 0 165.833 0.261 0.073 3.698 0.291 H7 O1 #1 N1 #4 H13 21 6 40 28 0 105.690 0.237 0.000 0.000 0.274 TOTAL TORSION STRAIN ENERGY = 3.1882 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 34.763 19.505 45.653 -26.148 12.862 2.395 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 3.949 -0.055 0.017 -0.072 17.939 3.526 0.076 N1 #4 O2 #2 4.152 -0.051 0.017 -0.068 23.470 3.717 0.070 N1 #4 O3 #3 2.723 1.467 2.514 -1.047 35.566 3.717 0.070 C1 #5 O1 #1 3.615 -0.036 0.182 -0.218 -0.742 3.936 0.063 C2 #6 O3 #3 3.720 -0.065 0.079 -0.145 -18.624 3.776 0.066 C2 #6 N1 #4 3.766 -0.064 0.123 -0.187 -16.817 3.938 0.070 C3 #7 O3 #3 4.195 -0.048 0.015 -0.063 -2.720 3.747 0.067 C4 #8 O2 #2 3.653 -0.065 0.092 -0.157 0.000 3.747 0.067 C4 #8 O3 #3 3.670 -0.066 0.087 -0.152 0.000 3.747 0.067 C4 #8 C1 #5 2.911 1.879 3.049 -1.170 0.000 4.075 0.067 C5 #9 O2 #2 4.202 -0.048 0.015 -0.063 -2.716 3.747 0.067 C5 #9 N1 #4 4.479 -0.046 0.012 -0.058 -2.330 3.914 0.070 C5 #9 C2 #6 2.972 1.050 1.920 -0.870 2.486 3.961 0.068 C6 #10 O1 #1 4.263 -0.048 0.015 -0.063 -14.433 3.799 0.067 C6 #10 O2 #2 3.721 -0.065 0.079 -0.145 -18.622 3.776 0.066 C6 #10 N1 #4 2.972 0.998 1.860 -0.862 -21.234 3.938 0.070 C6 #10 C3 #7 2.965 1.084 1.968 -0.884 2.492 3.961 0.068 C7 #11 O2 #2 2.782 1.830 2.939 -1.109 2.507 3.916 0.061 C7 #11 O3 #3 2.822 1.551 2.563 -1.011 2.471 3.916 0.061 C7 #11 C3 #7 3.793 -0.048 0.164 -0.212 -0.198 4.075 0.067 C7 #11 C4 #8 4.231 -0.063 0.041 -0.104 0.000 4.075 0.067 C7 #11 C5 #9 3.813 -0.052 0.154 -0.205 -0.197 4.075 0.067 C8 #12 C1 #5 4.383 -0.057 0.026 -0.083 0.000 4.075 0.067 C8 #12 C2 #6 3.877 -0.067 0.089 -0.156 0.000 3.961 0.068 C8 #12 C6 #10 3.879 -0.067 0.088 -0.155 0.000 3.961 0.068 C9 #13 O2 #2 4.041 -0.056 0.025 -0.081 0.000 3.747 0.067 C9 #13 O3 #3 4.095 -0.053 0.021 -0.074 0.000 3.747 0.067 C9 #13 C1 #5 3.374 0.203 0.656 -0.453 0.000 4.075 0.067 C9 #13 C2 #6 3.125 0.509 1.140 -0.631 0.000 3.961 0.068 C9 #13 C6 #10 3.146 0.456 1.060 -0.605 0.000 3.961 0.068 C9 #13 C7 #11 4.486 -0.052 0.019 -0.071 0.000 4.075 0.067 H1 #14 O2 #2 2.533 0.376 0.762 -0.386 0.000 3.280 0.036 H1 #14 C1 #5 3.422 -0.007 0.089 -0.096 0.000 3.793 0.025 H1 #14 C5 #9 3.468 -0.027 0.045 -0.071 0.000 3.599 0.028 H1 #14 C8 #12 2.774 0.300 0.604 -0.304 0.000 3.599 0.028 H1 #14 C9 #13 2.720 0.394 0.738 -0.344 0.000 3.599 0.028 H2 #15 O3 #3 2.547 0.346 0.718 -0.372 0.000 3.280 0.036 H2 #15 C1 #5 3.416 -0.007 0.091 -0.097 0.000 3.793 0.025 H2 #15 C3 #7 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H2 #15 C8 #12 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H2 #15 C9 #13 2.710 0.416 0.769 -0.353 0.000 3.599 0.028 H3 #16 O1 #1 2.484 0.578 1.045 -0.466 -5.588 3.325 0.035 H3 #16 O2 #2 2.455 0.577 1.049 -0.471 -11.332 3.280 0.036 H3 #16 C2 #6 2.627 0.675 1.122 -0.447 6.903 3.633 0.027 H3 #16 C6 #10 3.460 -0.025 0.051 -0.076 5.265 3.633 0.027 H4 #17 C3 #7 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H4 #17 C5 #9 2.753 0.335 0.654 -0.319 0.000 3.599 0.028 H4 #17 C9 #13 2.741 0.355 0.682 -0.328 0.000 3.599 0.028 H4 #17 H2 #15 2.589 0.012 0.118 -0.106 0.000 2.970 0.022 H5 #18 C3 #7 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H5 #18 C5 #9 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H5 #18 C6 #10 3.542 -0.027 0.038 -0.065 0.000 3.633 0.027 H5 #18 C8 #12 2.732 0.371 0.706 -0.334 0.000 3.599 0.028 H5 #18 H2 #15 2.508 0.040 0.170 -0.129 0.000 2.970 0.022 H5 #18 H4 #17 2.523 0.034 0.159 -0.125 0.000 2.970 0.022 H6 #19 C2 #6 3.510 -0.026 0.043 -0.069 0.000 3.633 0.027 H6 #19 C3 #7 2.785 0.283 0.580 -0.296 0.000 3.599 0.028 H6 #19 C5 #9 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H6 #19 C8 #12 2.737 0.362 0.693 -0.331 0.000 3.599 0.028 H6 #19 H1 #14 2.514 0.038 0.165 -0.127 0.000 2.970 0.022 H6 #19 H4 #17 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H7 #20 C7 #11 2.923 0.035 0.203 -0.168 -1.675 3.403 0.031 H7 #20 H3 #16 2.949 -0.019 0.010 -0.030 6.644 2.792 0.021 H8 #21 O2 #2 2.834 0.032 0.219 -0.187 0.000 3.280 0.036 H8 #21 C1 #5 3.063 0.124 0.321 -0.197 0.000 3.793 0.025 H8 #21 C5 #9 2.808 0.250 0.530 -0.280 0.000 3.599 0.028 H8 #21 C6 #10 3.355 -0.018 0.075 -0.092 0.000 3.633 0.027 H8 #21 C8 #12 2.690 0.457 0.826 -0.370 0.000 3.599 0.028 H8 #21 C9 #13 3.491 -0.027 0.041 -0.069 0.000 3.599 0.028 H9 #22 O3 #3 2.808 0.045 0.243 -0.199 0.000 3.280 0.036 H9 #22 C1 #5 3.087 0.107 0.295 -0.187 0.000 3.793 0.025 H9 #22 C2 #6 3.390 -0.021 0.066 -0.086 0.000 3.633 0.027 H9 #22 C3 #7 2.817 0.238 0.513 -0.275 0.000 3.599 0.028 H9 #22 C8 #12 2.677 0.487 0.868 -0.381 0.000 3.599 0.028 H9 #22 C9 #13 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028 H9 #22 H4 #17 2.996 -0.021 0.019 -0.041 0.000 2.970 0.022 H9 #22 H8 #21 2.667 -0.005 0.082 -0.087 0.000 2.970 0.022 H10 #23 C3 #7 2.755 0.332 0.649 -0.318 0.000 3.599 0.028 H10 #23 C5 #9 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H10 #23 C9 #13 2.740 0.358 0.687 -0.329 0.000 3.599 0.028 H10 #23 H1 #14 2.577 0.015 0.124 -0.109 0.000 2.970 0.022 H10 #23 H5 #18 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H10 #23 H6 #19 2.527 0.033 0.156 -0.123 0.000 2.970 0.022 H10 #23 H8 #21 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022 H11 #24 C3 #7 2.749 0.341 0.663 -0.322 0.000 3.599 0.028 H11 #24 C5 #9 2.751 0.337 0.657 -0.320 0.000 3.599 0.028 H11 #24 C9 #13 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H11 #24 H1 #14 3.149 -0.019 0.010 -0.029 0.000 2.970 0.022 H11 #24 H8 #21 2.480 0.054 0.193 -0.139 0.000 2.970 0.022 H11 #24 H9 #22 2.470 0.060 0.203 -0.143 0.000 2.970 0.022 H12 #25 C1 #5 2.854 0.367 0.677 -0.310 0.000 3.793 0.025 H12 #25 C2 #6 2.845 0.232 0.500 -0.268 0.000 3.633 0.027 H12 #25 C3 #7 2.828 0.224 0.492 -0.268 0.000 3.599 0.028 H12 #25 C5 #9 2.822 0.232 0.503 -0.272 0.000 3.599 0.028 H12 #25 C6 #10 2.865 0.207 0.463 -0.256 0.000 3.633 0.027 H12 #25 C7 #11 3.744 -0.024 0.029 -0.054 0.000 3.793 0.025 H12 #25 C8 #12 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H12 #25 H1 #14 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H12 #25 H2 #15 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H13 #26 O3 #3 1.972 0.096 0.249 -0.153 -37.441 2.443 0.019 H13 #26 C1 #5 2.638 0.308 0.634 -0.326 1.067 3.403 0.031 H13 #26 C6 #10 2.600 0.249 0.555 -0.307 24.788 3.299 0.033 H13 #26 H3 #16 2.920 -0.020 0.012 -0.031 5.031 2.792 0.021 H13 #26 H7 #20 2.534 -0.021 0.032 -0.053 15.422 2.614 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-(3'-PYRIDYL)CYCLOPHOSPHAMIDE 981051417 New Structure Name/Conformational Index: JEWFAS RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO2 CL1 #2 CL CL2 #3 CL O1 #4 OPO O2 #5 OP N1 #6 NR N2 #7 NR N3 #8 NPYD C1 #9 CR C2 #10 CR C3 #11 CR C4 #12 CR C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CB C9 #17 CB C10 #18 CB C11 #19 CB C12 #20 CB H1 #21 HNR H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HC H14 #34 HC H15 #35 HC H16 #36 HC H17 #37 HC H18 #38 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 CL1 #2 12 CL2 #3 12 O1 #4 6 O2 #5 32 N1 #6 8 N2 #7 8 N3 #8 38 C1 #9 1 C2 #10 1 C3 #11 1 C4 #12 1 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 37 C9 #17 37 C10 #18 37 C11 #19 37 C12 #20 37 H1 #21 23 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 5 H14 #34 5 H15 #35 5 H16 #36 5 H17 #37 5 H18 #38 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 CL1 #2 0.000 CL2 #3 0.000 O1 #4 0.000 O2 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 H17 #37 0.000 H18 #38 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.507 CL1 #2 -0.290 CL2 #3 -0.290 O1 #4 -0.551 O2 #5 -0.700 N1 #6 -0.898 N2 #7 -0.808 N3 #8 -0.620 C1 #9 0.413 C2 #10 0.000 C3 #11 0.280 C4 #12 0.270 C5 #13 0.290 C6 #14 0.270 C7 #15 0.290 C8 #16 0.160 C9 #17 -0.143 C10 #18 -0.150 C11 #19 -0.150 C12 #20 0.160 H1 #21 0.360 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.150 H16 #36 0.150 H17 #37 0.150 H18 #38 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -165.02650 Bond Stretching 2.97752 Angle Bending 4.83546 Out-of-Plane Bending 0.00261 Stretch-Bend 0.88660 Bond Torsion Rotatable Bonds -6.42107 Ring Bonds -4.05427 Total Torsion -10.47534 Nonbonded vdW Repulsion 72.96413 vdW Attraction -44.74557 Net vdW 28.21856 Electrostatic -191.47191 RMS gradient = 2.40E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #4 25 6 0 1.612 1.630 -0.018 0.123 5.243 P1 #1 O2 #5 25 32 0 1.496 1.510 -0.014 0.116 8.296 P1 #1 N1 #6 25 8 0 1.634 1.660 -0.026 0.238 4.629 P1 #1 N2 #7 25 8 0 1.641 1.660 -0.019 0.127 4.629 CL1 #2 C5 #13 12 1 0 1.784 1.773 0.011 0.026 2.974 CL2 #3 C7 #15 12 1 0 1.782 1.773 0.009 0.017 2.974 O1 #4 C3 #11 6 1 0 1.419 1.418 0.001 0.000 5.047 N1 #6 C1 #9 8 1 0 1.463 1.451 0.012 0.049 5.084 N1 #6 H1 #21 8 23 0 1.015 1.019 -0.004 0.007 6.490 N2 #7 C4 #12 8 1 0 1.474 1.451 0.023 0.184 5.084 N2 #7 C6 #14 8 1 0 1.477 1.451 0.026 0.227 5.084 N3 #8 C8 #16 38 37 0 1.352 1.333 0.019 0.147 5.737 N3 #8 C12 #20 38 37 0 1.350 1.333 0.017 0.110 5.737 C1 #9 C2 #10 1 1 0 1.541 1.508 0.033 0.304 4.258 C1 #9 C9 #17 1 37 0 1.512 1.486 0.026 0.227 4.957 C1 #9 H2 #22 1 5 0 1.098 1.093 0.005 0.009 4.766 C2 #10 C3 #11 1 1 0 1.525 1.508 0.017 0.089 4.258 C2 #10 H3 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C2 #10 H4 #24 1 5 0 1.098 1.093 0.005 0.009 4.766 C3 #11 H5 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #11 H6 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #12 C5 #13 1 1 0 1.532 1.508 0.024 0.170 4.258 C4 #12 H7 #27 1 5 0 1.097 1.093 0.004 0.004 4.766 C4 #12 H8 #28 1 5 0 1.098 1.093 0.005 0.008 4.766 C5 #13 H9 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #13 H10 #30 1 5 0 1.092 1.093 -0.001 0.001 4.766 C6 #14 C7 #15 1 1 0 1.533 1.508 0.025 0.185 4.258 C6 #14 H11 #31 1 5 0 1.098 1.093 0.005 0.008 4.766 C6 #14 H12 #32 1 5 0 1.098 1.093 0.005 0.007 4.766 C7 #15 H13 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #15 H14 #34 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #16 C9 #17 37 37 0 1.393 1.374 0.019 0.143 5.573 C8 #16 H15 #35 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #17 C10 #18 37 37 0 1.400 1.374 0.026 0.261 5.573 C10 #18 C11 #19 37 37 0 1.392 1.374 0.018 0.124 5.573 C10 #18 H16 #36 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #19 C12 #20 37 37 0 1.384 1.374 0.010 0.039 5.573 C11 #19 H17 #37 37 5 0 1.084 1.084 0.000 0.000 5.306 C12 #20 H18 #38 37 5 0 1.086 1.084 0.002 0.002 5.306 TOTAL BOND STRAIN ENERGY = 2.9775 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 111.149 109.688 1.461 0.070 1.501 O1 P1 #1 N1 6 25 8 0 103.322 104.161 -0.839 0.022 1.419 O1 P1 #1 N2 6 25 8 0 106.293 104.161 2.132 0.139 1.419 O2 P1 #1 N1 32 25 8 0 113.103 114.325 -1.222 0.040 1.217 O2 P1 #1 N2 32 25 8 0 116.244 114.325 1.919 0.097 1.217 N1 P1 #1 N2 8 25 8 0 105.693 105.341 0.352 0.003 1.224 P1 O1 #4 C3 25 6 1 0 115.234 115.581 -0.347 0.003 1.095 P1 N1 #6 C1 25 8 1 0 114.254 117.482 -3.228 0.202 0.865 P1 N1 #6 H1 25 8 23 0 109.936 117.000 -7.064 0.585 0.510 C1 N1 #6 H1 1 8 23 0 108.394 109.062 -0.668 0.007 0.763 P1 N2 #7 C4 25 8 1 0 120.000 117.482 2.518 0.118 0.865 P1 N2 #7 C6 25 8 1 0 115.726 117.482 -1.756 0.059 0.865 C4 N2 #7 C6 1 8 1 0 110.604 107.018 3.586 0.300 1.090 C8 N3 #8 C12 37 38 37 0 116.768 115.406 1.362 0.044 1.085 N1 C1 #9 C2 8 1 1 0 110.389 108.290 2.099 0.074 0.777 N1 C1 #9 C9 8 1 37 0 111.077 110.992 0.085 0.000 1.090 N1 C1 #9 H2 8 1 5 0 107.740 110.297 -2.557 0.095 0.653 C2 C1 #9 C9 1 1 37 0 110.649 108.617 2.032 0.067 0.756 C2 C1 #9 H2 1 1 5 0 108.379 110.549 -2.170 0.067 0.636 C9 C1 #9 H2 37 1 5 0 108.502 109.491 -0.989 0.014 0.627 C1 C2 #10 C3 1 1 1 0 111.544 109.608 1.936 0.069 0.851 C1 C2 #10 H3 1 1 5 0 110.229 110.549 -0.320 0.001 0.636 C1 C2 #10 H4 1 1 5 0 109.874 110.549 -0.675 0.006 0.636 C3 C2 #10 H3 1 1 5 0 109.353 110.549 -1.196 0.020 0.636 C3 C2 #10 H4 1 1 5 0 108.709 110.549 -1.840 0.048 0.636 H3 C2 #10 H4 5 1 5 0 107.012 108.836 -1.824 0.038 0.516 O1 C3 #11 C2 6 1 1 0 110.194 108.133 2.061 0.091 0.992 O1 C3 #11 H5 6 1 5 0 107.982 108.577 -0.595 0.006 0.781 O1 C3 #11 H6 6 1 5 0 109.443 108.577 0.866 0.013 0.781 C2 C3 #11 H5 1 1 5 0 110.005 110.549 -0.544 0.004 0.636 C2 C3 #11 H6 1 1 5 0 111.355 110.549 0.806 0.009 0.636 H5 C3 #11 H6 5 1 5 0 107.771 108.836 -1.065 0.013 0.516 N2 C4 #12 C5 8 1 1 0 114.039 108.290 5.749 0.540 0.777 N2 C4 #12 H7 8 1 5 0 109.980 110.297 -0.317 0.001 0.653 N2 C4 #12 H8 8 1 5 0 109.092 110.297 -1.205 0.021 0.653 C5 C4 #12 H7 1 1 5 0 109.241 110.549 -1.308 0.024 0.636 C5 C4 #12 H8 1 1 5 0 107.306 110.549 -3.243 0.150 0.636 H7 C4 #12 H8 5 1 5 0 106.910 108.836 -1.926 0.043 0.516 CL1 C5 #13 C4 12 1 1 0 110.383 108.679 1.704 0.066 1.056 CL1 C5 #13 H9 12 1 5 0 107.371 108.162 -0.791 0.010 0.698 CL1 C5 #13 H10 12 1 5 0 106.385 108.162 -1.777 0.049 0.698 C4 C5 #13 H9 1 1 5 0 111.322 110.549 0.773 0.008 0.636 C4 C5 #13 H10 1 1 5 0 111.930 110.549 1.381 0.026 0.636 H9 C5 #13 H10 5 1 5 0 109.228 108.836 0.392 0.002 0.516 N2 C6 #14 C7 8 1 1 0 114.806 108.290 6.516 0.690 0.777 N2 C6 #14 H11 8 1 5 0 109.521 110.297 -0.776 0.009 0.653 N2 C6 #14 H12 8 1 5 0 108.073 110.297 -2.224 0.072 0.653 C7 C6 #14 H11 1 1 5 0 109.981 110.549 -0.568 0.005 0.636 C7 C6 #14 H12 1 1 5 0 109.180 110.549 -1.369 0.026 0.636 H11 C6 #14 H12 5 1 5 0 104.783 108.836 -4.053 0.191 0.516 CL2 C7 #15 C6 12 1 1 0 110.342 108.679 1.663 0.063 1.056 CL2 C7 #15 H13 12 1 5 0 107.430 108.162 -0.732 0.008 0.698 CL2 C7 #15 H14 12 1 5 0 106.975 108.162 -1.187 0.022 0.698 C6 C7 #15 H13 1 1 5 0 111.796 110.549 1.247 0.022 0.636 C6 C7 #15 H14 1 1 5 0 111.555 110.549 1.006 0.014 0.636 H13 C7 #15 H14 5 1 5 0 108.535 108.836 -0.301 0.001 0.516 N3 C8 #16 C9 38 37 37 0 124.360 126.139 -1.779 0.042 0.596 N3 C8 #16 H15 38 37 5 0 114.173 115.588 -1.415 0.031 0.693 C9 C8 #16 H15 37 37 5 0 121.468 120.571 0.897 0.010 0.563 C1 C9 #17 C8 1 37 37 0 120.523 120.419 0.104 0.000 0.803 C1 C9 #17 C10 1 37 37 0 122.540 120.419 2.121 0.078 0.803 C8 C9 #17 C10 37 37 37 0 116.927 119.977 -3.050 0.139 0.669 C9 C10 #18 C11 37 37 37 0 119.985 119.977 0.008 0.000 0.669 C9 C10 #18 H16 37 37 5 0 120.578 120.571 0.007 0.000 0.563 C11 C10 #18 H16 37 37 5 0 119.436 120.571 -1.135 0.016 0.563 C10 C11 #19 C12 37 37 37 0 118.260 119.977 -1.717 0.044 0.669 C10 C11 #19 H17 37 37 5 0 121.077 120.571 0.506 0.003 0.563 C12 C11 #19 H17 37 37 5 0 120.663 120.571 0.092 0.000 0.563 N3 C12 #20 C11 38 37 37 0 123.700 126.139 -2.439 0.079 0.596 N3 C12 #20 H18 38 37 5 0 115.256 115.588 -0.332 0.002 0.693 C11 C12 #20 H18 37 37 5 0 121.044 120.571 0.473 0.003 0.563 TOTAL ANGLE STRAIN ENERGY = 4.8355 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 111.149 1.461 -0.018 -0.019 0.300 O2 P1 #1 O1 32 25 6 0 111.149 1.461 -0.014 -0.015 0.300 O1 P1 #1 N1 6 25 8 0 103.322 -0.839 -0.018 0.011 0.300 N1 P1 #1 O1 8 25 6 0 103.322 -0.839 -0.026 0.016 0.300 O1 P1 #1 N2 6 25 8 0 106.293 2.132 -0.018 -0.028 0.300 N2 P1 #1 O1 8 25 6 0 106.293 2.132 -0.019 -0.031 0.300 O2 P1 #1 N1 32 25 8 0 113.103 -1.222 -0.014 0.013 0.300 N1 P1 #1 O2 8 25 32 0 113.103 -1.222 -0.026 0.024 0.300 O2 P1 #1 N2 32 25 8 0 116.244 1.919 -0.014 -0.020 0.300 N2 P1 #1 O2 8 25 32 0 116.244 1.919 -0.019 -0.028 0.300 N1 P1 #1 N2 8 25 8 0 105.693 0.352 -0.026 -0.007 0.300 N2 P1 #1 N1 8 25 8 0 105.693 0.352 -0.019 -0.005 0.300 P1 O1 #4 C3 25 6 1 0 115.234 -0.347 -0.018 0.008 0.500 C3 O1 #4 P1 1 6 25 0 115.234 -0.347 0.001 0.000 0.300 P1 N1 #6 C1 25 8 1 0 114.254 -3.228 -0.026 0.106 0.500 C1 N1 #6 P1 1 8 25 0 114.254 -3.228 0.012 -0.028 0.300 P1 N1 #6 H1 25 8 23 0 109.936 -7.064 -0.026 0.162 0.350 H1 N1 #6 P1 23 8 25 0 109.936 -7.064 -0.004 0.003 0.050 C1 N1 #6 H1 1 8 23 0 108.394 -0.668 0.012 -0.006 0.309 H1 N1 #6 C1 23 8 1 0 108.394 -0.668 -0.004 0.001 0.135 P1 N2 #7 C4 25 8 1 0 120.000 2.518 -0.019 -0.061 0.500 C4 N2 #7 P1 1 8 25 0 120.000 2.518 0.023 0.043 0.300 P1 N2 #7 C6 25 8 1 0 115.726 -1.756 -0.019 0.042 0.500 C6 N2 #7 P1 1 8 25 0 115.726 -1.756 0.026 -0.034 0.300 C4 N2 #7 C6 1 8 1 0 110.604 3.586 0.023 0.064 0.312 C6 N2 #7 C4 1 8 1 0 110.604 3.586 0.026 0.072 0.312 C8 N3 #8 C12 37 38 37 0 116.768 1.362 0.019 -0.023 -0.342 C12 N3 #8 C8 37 38 37 0 116.768 1.362 0.017 -0.019 -0.342 N1 C1 #9 C2 8 1 1 0 110.389 2.099 0.012 0.017 0.282 C2 C1 #9 N1 1 1 8 0 110.389 2.099 0.033 0.023 0.136 N1 C1 #9 C9 8 1 37 0 111.077 0.085 0.012 0.001 0.300 C9 C1 #9 N1 37 1 8 0 111.077 0.085 0.026 0.002 0.300 N1 C1 #9 H2 8 1 5 0 107.740 -2.557 0.012 -0.027 0.358 H2 C1 #9 N1 5 1 8 0 107.740 -2.557 0.005 -0.001 0.027 C2 C1 #9 C9 1 1 37 0 110.649 2.032 0.033 0.025 0.152 C9 C1 #9 C2 37 1 1 0 110.649 2.032 0.026 0.034 0.260 C2 C1 #9 H2 1 1 5 0 108.379 -2.170 0.033 -0.040 0.227 H2 C1 #9 C2 5 1 1 0 108.379 -2.170 0.005 -0.002 0.070 C9 C1 #9 H2 37 1 5 0 108.502 -0.989 0.026 -0.018 0.287 H2 C1 #9 C9 5 1 37 0 108.502 -0.989 0.005 -0.001 0.074 C1 C2 #10 C3 1 1 1 0 111.544 1.936 0.033 0.033 0.206 C3 C2 #10 C1 1 1 1 0 111.544 1.936 0.017 0.017 0.206 C1 C2 #10 H3 1 1 5 0 110.229 -0.320 0.033 -0.006 0.227 H3 C2 #10 C1 5 1 1 0 110.229 -0.320 0.004 0.000 0.070 C1 C2 #10 H4 1 1 5 0 109.874 -0.675 0.033 -0.013 0.227 H4 C2 #10 C1 5 1 1 0 109.874 -0.675 0.005 -0.001 0.070 C3 C2 #10 H3 1 1 5 0 109.353 -1.196 0.017 -0.012 0.227 H3 C2 #10 C3 5 1 1 0 109.353 -1.196 0.004 -0.001 0.070 C3 C2 #10 H4 1 1 5 0 108.709 -1.840 0.017 -0.018 0.227 H4 C2 #10 C3 5 1 1 0 108.709 -1.840 0.005 -0.002 0.070 H3 C2 #10 H4 5 1 5 0 107.012 -1.824 0.004 -0.002 0.115 H4 C2 #10 H3 5 1 5 0 107.012 -1.824 0.005 -0.003 0.115 O1 C3 #11 C2 6 1 1 0 110.194 2.061 0.001 0.002 0.417 C2 C3 #11 O1 1 1 6 0 110.194 2.061 0.017 0.016 0.173 O1 C3 #11 H5 6 1 5 0 107.982 -0.595 0.001 -0.001 0.436 H5 C3 #11 O1 5 1 6 0 107.982 -0.595 0.001 0.000 0.013 O1 C3 #11 H6 6 1 5 0 109.443 0.866 0.001 0.001 0.436 H6 C3 #11 O1 5 1 6 0 109.443 0.866 0.002 0.000 0.013 C2 C3 #11 H5 1 1 5 0 110.005 -0.544 0.017 -0.005 0.227 H5 C3 #11 C2 5 1 1 0 110.005 -0.544 0.001 0.000 0.070 C2 C3 #11 H6 1 1 5 0 111.355 0.806 0.017 0.008 0.227 H6 C3 #11 C2 5 1 1 0 111.355 0.806 0.002 0.000 0.070 H5 C3 #11 H6 5 1 5 0 107.771 -1.065 0.001 0.000 0.115 H6 C3 #11 H5 5 1 5 0 107.771 -1.065 0.002 -0.001 0.115 N2 C4 #12 C5 8 1 1 0 114.039 5.749 0.023 0.093 0.282 C5 C4 #12 N2 1 1 8 0 114.039 5.749 0.024 0.047 0.136 N2 C4 #12 H7 8 1 5 0 109.980 -0.317 0.023 -0.007 0.358 H7 C4 #12 N2 5 1 8 0 109.980 -0.317 0.004 0.000 0.027 N2 C4 #12 H8 8 1 5 0 109.092 -1.205 0.023 -0.025 0.358 H8 C4 #12 N2 5 1 8 0 109.092 -1.205 0.005 0.000 0.027 C5 C4 #12 H7 1 1 5 0 109.241 -1.308 0.024 -0.018 0.227 H7 C4 #12 C5 5 1 1 0 109.241 -1.308 0.004 -0.001 0.070 C5 C4 #12 H8 1 1 5 0 107.306 -3.243 0.024 -0.045 0.227 H8 C4 #12 C5 5 1 1 0 107.306 -3.243 0.005 -0.003 0.070 H7 C4 #12 H8 5 1 5 0 106.910 -1.926 0.004 -0.002 0.115 H8 C4 #12 H7 5 1 5 0 106.910 -1.926 0.005 -0.003 0.115 CL1 C5 #13 C4 12 1 1 0 110.383 1.704 0.011 0.018 0.386 C4 C5 #13 CL1 1 1 12 0 110.383 1.704 0.024 0.018 0.176 CL1 C5 #13 H9 12 1 5 0 107.371 -0.791 0.011 -0.008 0.380 H9 C5 #13 CL1 5 1 12 0 107.371 -0.791 0.001 0.000 -0.018 CL1 C5 #13 H10 12 1 5 0 106.385 -1.777 0.011 -0.019 0.380 H10 C5 #13 CL1 5 1 12 0 106.385 -1.777 -0.001 0.000 -0.018 C4 C5 #13 H9 1 1 5 0 111.322 0.773 0.024 0.011 0.227 H9 C5 #13 C4 5 1 1 0 111.322 0.773 0.001 0.000 0.070 C4 C5 #13 H10 1 1 5 0 111.930 1.381 0.024 0.019 0.227 H10 C5 #13 C4 5 1 1 0 111.930 1.381 -0.001 0.000 0.070 H9 C5 #13 H10 5 1 5 0 109.228 0.392 0.001 0.000 0.115 H10 C5 #13 H9 5 1 5 0 109.228 0.392 -0.001 0.000 0.115 N2 C6 #14 C7 8 1 1 0 114.806 6.516 0.026 0.118 0.282 C7 C6 #14 N2 1 1 8 0 114.806 6.516 0.025 0.056 0.136 N2 C6 #14 H11 8 1 5 0 109.521 -0.776 0.026 -0.018 0.358 H11 C6 #14 N2 5 1 8 0 109.521 -0.776 0.005 0.000 0.027 N2 C6 #14 H12 8 1 5 0 108.073 -2.224 0.026 -0.051 0.358 H12 C6 #14 N2 5 1 8 0 108.073 -2.224 0.005 -0.001 0.027 C7 C6 #14 H11 1 1 5 0 109.981 -0.568 0.025 -0.008 0.227 H11 C6 #14 C7 5 1 1 0 109.981 -0.568 0.005 0.000 0.070 C7 C6 #14 H12 1 1 5 0 109.180 -1.369 0.025 -0.020 0.227 H12 C6 #14 C7 5 1 1 0 109.180 -1.369 0.005 -0.001 0.070 H11 C6 #14 H12 5 1 5 0 104.783 -4.053 0.005 -0.006 0.115 H12 C6 #14 H11 5 1 5 0 104.783 -4.053 0.005 -0.005 0.115 CL2 C7 #15 C6 12 1 1 0 110.342 1.663 0.009 0.015 0.386 C6 C7 #15 CL2 1 1 12 0 110.342 1.663 0.025 0.019 0.176 CL2 C7 #15 H13 12 1 5 0 107.430 -0.732 0.009 -0.006 0.380 H13 C7 #15 CL2 5 1 12 0 107.430 -0.732 0.000 0.000 -0.018 CL2 C7 #15 H14 12 1 5 0 106.975 -1.187 0.009 -0.010 0.380 H14 C7 #15 CL2 5 1 12 0 106.975 -1.187 0.000 0.000 -0.018 C6 C7 #15 H13 1 1 5 0 111.796 1.247 0.025 0.018 0.227 H13 C7 #15 C6 5 1 1 0 111.796 1.247 0.000 0.000 0.070 C6 C7 #15 H14 1 1 5 0 111.555 1.006 0.025 0.014 0.227 H14 C7 #15 C6 5 1 1 0 111.555 1.006 0.000 0.000 0.070 H13 C7 #15 H14 5 1 5 0 108.535 -0.301 0.000 0.000 0.115 H14 C7 #15 H13 5 1 5 0 108.535 -0.301 0.000 0.000 0.115 N3 C8 #16 C9 38 37 37 0 124.360 -1.779 0.019 0.040 -0.466 C9 C8 #16 N3 37 37 38 0 124.360 -1.779 0.019 0.037 -0.424 N3 C8 #16 H15 38 37 5 0 114.173 -1.415 0.019 -0.027 0.389 H15 C8 #16 N3 5 37 38 0 114.173 -1.415 0.003 -0.003 0.267 C9 C8 #16 H15 37 37 5 0 121.468 0.897 0.019 0.011 0.250 H15 C8 #16 C9 5 37 37 0 121.468 0.897 0.003 0.002 0.279 C1 C9 #17 C8 1 37 37 0 120.523 0.104 0.026 0.003 0.485 C8 C9 #17 C1 37 37 1 0 120.523 0.104 0.019 0.002 0.311 C1 C9 #17 C10 1 37 37 0 122.540 2.121 0.026 0.067 0.485 C10 C9 #17 C1 37 37 1 0 122.540 2.121 0.026 0.043 0.311 C8 C9 #17 C10 37 37 37 0 116.927 -3.050 0.019 0.061 -0.411 C10 C9 #17 C8 37 37 37 0 116.927 -3.050 0.026 0.082 -0.411 C9 C10 #18 C11 37 37 37 0 119.985 0.008 0.026 0.000 -0.411 C11 C10 #18 C9 37 37 37 0 119.985 0.008 0.018 0.000 -0.411 C9 C10 #18 H16 37 37 5 0 120.578 0.007 0.026 0.000 0.250 H16 C10 #18 C9 5 37 37 0 120.578 0.007 0.003 0.000 0.279 C11 C10 #18 H16 37 37 5 0 119.436 -1.135 0.018 -0.013 0.250 H16 C10 #18 C11 5 37 37 0 119.436 -1.135 0.003 -0.003 0.279 C10 C11 #19 C12 37 37 37 0 118.260 -1.717 0.018 0.032 -0.411 C12 C11 #19 C10 37 37 37 0 118.260 -1.717 0.010 0.018 -0.411 C10 C11 #19 H17 37 37 5 0 121.077 0.506 0.018 0.006 0.250 H17 C11 #19 C10 5 37 37 0 121.077 0.506 0.000 0.000 0.279 C12 C11 #19 H17 37 37 5 0 120.663 0.092 0.010 0.001 0.250 H17 C11 #19 C12 5 37 37 0 120.663 0.092 0.000 0.000 0.279 N3 C12 #20 C11 38 37 37 0 123.700 -2.439 0.017 0.047 -0.466 C11 C12 #20 N3 37 37 38 0 123.700 -2.439 0.010 0.026 -0.424 N3 C12 #20 H18 38 37 5 0 115.256 -0.332 0.017 -0.005 0.389 H18 C12 #20 N3 5 37 38 0 115.256 -0.332 0.002 -0.001 0.267 C11 C12 #20 H18 37 37 5 0 121.044 0.473 0.010 0.003 0.250 H18 C12 #20 C11 5 37 37 0 121.044 0.473 0.002 0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8866 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C1 H1 #21 25 8 1 23 -52.773 0.000 0.000 P1 N1 H1 C1 #9 25 8 23 1 50.555 0.000 0.000 C1 N1 H1 P1 #1 1 8 23 25 -49.911 0.000 0.000 P1 N2 C4 C6 #14 25 8 1 1 38.057 0.000 0.000 P1 N2 C6 C4 #12 25 8 1 1 -36.341 0.000 0.000 C4 N2 C6 P1 #1 1 8 1 25 34.774 0.000 0.000 N3 C8 C9 H15 #35 38 37 37 5 0.000 0.000 0.046 N3 C8 H15 C9 #17 38 37 5 37 0.000 0.000 0.046 C9 C8 H15 N3 #8 37 37 5 38 0.000 0.000 0.046 C1 C9 C8 C10 #18 1 37 37 37 0.997 0.001 0.040 C1 C9 C10 C8 #16 1 37 37 37 -1.019 0.001 0.040 C8 C9 C10 C1 #9 37 37 37 1 0.964 0.001 0.040 C9 C10 C11 H16 #36 37 37 37 5 -0.087 0.000 0.015 C9 C10 H16 C11 #19 37 37 5 37 0.087 0.000 0.015 C11 C10 H16 C9 #17 37 37 5 37 -0.086 0.000 0.015 C10 C11 C12 H17 #37 37 37 37 5 0.000 0.000 0.015 C10 C11 H17 C12 #20 37 37 5 37 0.000 0.000 0.015 C12 C11 H17 C10 #18 37 37 5 37 0.000 0.000 0.015 N3 C12 C11 H18 #38 38 37 37 5 0.000 0.000 0.046 N3 C12 H18 C11 #19 38 37 5 37 0.000 0.000 0.046 C11 C12 H18 N3 #8 37 37 5 38 0.000 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0026 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O1 #4 C3 #11 C2 25 6 1 1 0 60.485 0.000 0.000 0.000 0.200 P1 O1 #4 C3 #11 H5 25 6 1 5 0 -179.343 0.000 0.000 0.000 0.061 P1 O1 #4 C3 #11 H6 25 6 1 5 0 -62.287 0.000 0.000 0.000 0.061 P1 N1 #6 C1 #9 C2 25 8 1 1 0 -56.335 -0.203 0.000 -0.300 0.500 P1 N1 #6 C1 #9 C9 25 8 1 37 0 -179.457 0.000 0.000 -0.300 0.500 P1 N1 #6 C1 #9 H2 25 8 1 5 0 61.834 -0.232 0.000 -0.300 0.500 P1 N2 #7 C4 #12 C5 25 8 1 1 0 58.551 -0.218 0.000 -0.300 0.500 P1 N2 #7 C4 #12 H7 25 8 1 5 0 -64.551 -0.238 0.000 -0.300 0.500 P1 N2 #7 C4 #12 H8 25 8 1 5 0 178.490 0.001 0.000 -0.300 0.500 P1 N2 #7 C6 #14 C7 25 8 1 1 0 66.979 -0.238 0.000 -0.300 0.500 P1 N2 #7 C6 #14 H11 25 8 1 5 0 -168.739 0.031 0.000 -0.300 0.500 P1 N2 #7 C6 #14 H12 25 8 1 5 0 -55.132 -0.194 0.000 -0.300 0.500 CL1 C5 #13 C4 #12 N2 12 1 1 8 0 174.119 0.007 0.000 0.000 0.300 CL1 C5 #13 C4 #12 H7 12 1 1 5 0 -62.378 0.025 0.678 -0.602 0.398 CL1 C5 #13 C4 #12 H8 12 1 1 5 0 53.181 0.169 0.678 -0.602 0.398 CL2 C7 #15 C6 #14 N2 12 1 1 8 0 179.081 0.000 0.000 0.000 0.300 CL2 C7 #15 C6 #14 H11 12 1 1 5 0 55.042 0.136 0.678 -0.602 0.398 CL2 C7 #15 C6 #14 H12 12 1 1 5 0 -59.410 0.066 0.678 -0.602 0.398 O1 P1 #1 N1 #6 C1 6 25 8 1 0 52.570 0.012 0.000 0.000 0.316 O1 P1 #1 N1 #6 H1 6 25 8 23 0 174.683 0.006 0.000 0.000 0.316 O1 P1 #1 N2 #7 C4 6 25 8 1 0 31.720 0.144 0.000 0.000 0.316 O1 P1 #1 N2 #7 C6 6 25 8 1 0 -105.103 0.270 0.000 0.000 0.316 O1 C3 #11 C2 #10 C1 6 1 1 1 0 -58.422 0.752 -0.688 1.757 0.477 O1 C3 #11 C2 #10 H3 6 1 1 5 0 179.392 0.000 -0.654 1.072 0.279 O1 C3 #11 C2 #10 H4 6 1 1 5 0 62.882 0.375 -0.654 1.072 0.279 O2 P1 #1 O1 #4 C3 32 25 6 1 0 66.472 1.629 1.205 0.914 0.612 O2 P1 #1 N1 #6 C1 32 25 8 1 0 -67.702 0.013 0.000 0.000 0.316 O2 P1 #1 N1 #6 H1 32 25 8 23 0 54.411 0.007 0.000 0.000 0.316 O2 P1 #1 N2 #7 C4 32 25 8 1 0 155.996 0.109 0.000 0.000 0.316 O2 P1 #1 N2 #7 C6 32 25 8 1 0 19.173 0.243 0.000 0.000 0.316 N1 P1 #1 O1 #4 C3 8 25 6 1 0 -55.126 0.011 0.000 0.000 0.650 N1 P1 #1 N2 #7 C4 8 25 8 1 0 -77.639 0.063 0.000 0.000 0.316 N1 P1 #1 N2 #7 C6 8 25 8 1 0 145.539 0.195 0.000 0.000 0.316 N1 C1 #9 C2 #10 C3 8 1 1 1 0 56.683 -1.156 -1.420 -0.092 1.101 N1 C1 #9 C2 #10 H3 8 1 1 5 0 178.363 -0.001 -0.744 -1.235 0.337 N1 C1 #9 C2 #10 H4 8 1 1 5 0 -63.942 -1.529 -0.744 -1.235 0.337 N1 C1 #9 C9 #17 C8 8 1 37 37 0 -130.780 0.184 0.000 0.000 0.200 N1 C1 #9 C9 #17 C10 8 1 37 37 0 50.404 0.012 0.000 0.000 0.200 N2 P1 #1 O1 #4 C3 8 25 6 1 0 -166.153 0.082 0.000 0.000 0.650 N2 P1 #1 N1 #6 C1 8 25 8 1 0 164.039 0.052 0.000 0.000 0.316 N2 P1 #1 N1 #6 H1 8 25 8 23 0 -73.848 0.040 0.000 0.000 0.316 N2 C4 #12 C5 #13 H9 8 1 1 5 0 54.979 -1.408 -0.744 -1.235 0.337 N2 C4 #12 C5 #13 H10 8 1 1 5 0 -67.586 -1.556 -0.744 -1.235 0.337 N2 C6 #14 C7 #15 H13 8 1 1 5 0 -61.425 -1.502 -0.744 -1.235 0.337 N2 C6 #14 C7 #15 H14 8 1 1 5 0 60.315 -1.488 -0.744 -1.235 0.337 N3 C8 #16 C9 #17 C1 38 37 37 1 0 -179.152 0.002 0.000 7.000 0.000 N3 C8 #16 C9 #17 C10 38 37 37 37 0 -0.270 0.000 0.000 7.000 0.000 N3 C12 #20 C11 #19 C10 38 37 37 37 0 -0.048 0.000 0.000 7.000 0.000 N3 C12 #20 C11 #19 H17 38 37 37 5 0 179.915 0.000 0.000 7.000 0.000 C1 C2 #10 C3 #11 H5 1 1 1 5 0 -177.366 0.000 0.639 -0.630 0.264 C1 C2 #10 C3 #11 H6 1 1 1 5 0 63.221 -0.037 0.639 -0.630 0.264 C1 C9 #17 C8 #16 H15 1 37 37 5 0 0.801 0.001 0.000 7.000 0.000 C1 C9 #17 C10 #18 C11 1 37 37 37 0 179.205 0.001 0.000 7.000 0.000 C1 C9 #17 C10 #18 H16 1 37 37 5 0 -0.896 0.002 0.000 7.000 0.000 C2 C1 #9 N1 #6 H1 1 1 8 23 0 -179.287 0.000 -0.428 0.323 0.280 C2 C1 #9 C9 #17 C8 1 1 37 37 0 106.248 0.414 0.000 0.449 0.000 C2 C1 #9 C9 #17 C10 1 1 37 37 0 -72.569 0.409 0.000 0.449 0.000 C3 C2 #10 C1 #9 C9 1 1 1 37 0 -179.946 0.000 0.000 0.000 0.300 C3 C2 #10 C1 #9 H2 1 1 1 5 0 -61.094 -0.009 0.639 -0.630 0.264 C4 N2 #7 C6 #14 C7 1 8 1 1 0 -73.743 0.477 -0.439 0.786 0.272 C4 N2 #7 C6 #14 H11 1 8 1 5 0 50.539 0.126 0.393 -0.385 0.562 C4 N2 #7 C6 #14 H12 1 8 1 5 0 164.147 0.070 0.393 -0.385 0.562 C5 C4 #12 N2 #7 C6 1 1 8 1 0 -162.640 0.112 -0.439 0.786 0.272 C6 N2 #7 C4 #12 H7 1 8 1 5 0 74.258 -0.032 0.393 -0.385 0.562 C6 N2 #7 C4 #12 H8 1 8 1 5 0 -42.701 0.271 0.393 -0.385 0.562 C8 N3 #8 C12 #20 C11 37 38 37 37 0 0.133 0.000 0.000 7.000 0.000 C8 N3 #8 C12 #20 H18 37 38 37 5 0 -179.914 0.000 0.000 7.000 0.000 C8 C9 #17 C1 #9 H2 37 37 1 5 0 -12.530 0.331 0.000 -0.420 0.391 C8 C9 #17 C10 #18 C11 37 37 37 37 0 0.348 0.000 0.000 7.000 0.000 C8 C9 #17 C10 #18 H16 37 37 37 5 0 -179.753 0.000 0.000 7.000 0.000 C9 C1 #9 N1 #6 H1 37 1 8 23 0 57.590 -0.212 0.000 -0.300 0.500 C9 C1 #9 C2 #10 H3 37 1 1 5 0 -58.266 0.001 0.000 0.000 0.389 C9 C1 #9 C2 #10 H4 37 1 1 5 0 59.430 0.000 0.000 0.000 0.389 C9 C8 #16 N3 #8 C12 37 37 38 37 0 0.033 0.000 0.000 7.000 0.000 C9 C10 #18 C11 #19 C12 37 37 37 37 0 -0.203 0.000 0.000 7.000 0.000 C9 C10 #18 C11 #19 H17 37 37 37 5 0 179.834 0.000 0.000 7.000 0.000 C10 C9 #17 C1 #9 H2 37 37 1 5 0 168.653 0.017 0.000 -0.420 0.391 C10 C9 #17 C8 #16 H15 37 37 37 5 0 179.683 0.000 0.000 7.000 0.000 C10 C11 #19 C12 #20 H18 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C12 N3 #8 C8 #16 H15 37 38 37 5 0 -179.923 0.000 0.000 7.000 0.000 C12 C11 #19 C10 #18 H16 37 37 37 5 0 179.897 0.000 0.000 7.000 0.000 H1 N1 #6 C1 #9 H2 23 8 1 5 0 -61.119 -0.450 -0.152 -0.440 0.357 H2 C1 #9 C2 #10 H3 5 1 1 5 0 60.587 -0.840 0.284 -1.386 0.314 H2 C1 #9 C2 #10 H4 5 1 1 5 0 178.282 -0.001 0.284 -1.386 0.314 H3 C2 #10 C3 #11 H5 5 1 1 5 0 60.448 -0.837 0.284 -1.386 0.314 H3 C2 #10 C3 #11 H6 5 1 1 5 0 -58.965 -0.802 0.284 -1.386 0.314 H4 C2 #10 C3 #11 H5 5 1 1 5 0 -56.062 -0.729 0.284 -1.386 0.314 H4 C2 #10 C3 #11 H6 5 1 1 5 0 -175.475 -0.004 0.284 -1.386 0.314 H7 C4 #12 C5 #13 H9 5 1 1 5 0 178.482 0.000 0.284 -1.386 0.314 H7 C4 #12 C5 #13 H10 5 1 1 5 0 55.917 -0.726 0.284 -1.386 0.314 H8 C4 #12 C5 #13 H9 5 1 1 5 0 -65.959 -0.949 0.284 -1.386 0.314 H8 C4 #12 C5 #13 H10 5 1 1 5 0 171.476 -0.014 0.284 -1.386 0.314 H11 C6 #14 C7 #15 H13 5 1 1 5 0 174.536 -0.006 0.284 -1.386 0.314 H11 C6 #14 C7 #15 H14 5 1 1 5 0 -63.724 -0.907 0.284 -1.386 0.314 H12 C6 #14 C7 #15 H13 5 1 1 5 0 60.084 -0.828 0.284 -1.386 0.314 H12 C6 #14 C7 #15 H14 5 1 1 5 0 -178.176 -0.001 0.284 -1.386 0.314 H16 C10 #18 C11 #19 H17 5 37 37 5 0 -0.066 0.000 0.000 7.000 0.000 H17 C11 #19 C12 #20 H18 5 37 37 5 0 -0.035 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -10.4753 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -169.674 28.219 72.964 -44.746 -191.472 -6.421 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL1 #2 P1 #1 4.921 -0.104 0.013 -0.117 -29.192 3.930 0.258 CL2 #3 P1 #1 4.860 -0.112 0.016 -0.128 -29.557 3.930 0.258 O1 #4 CL1 #2 4.697 -0.063 0.010 -0.073 11.183 3.866 0.132 O2 #5 CL2 #3 4.618 -0.073 0.014 -0.087 14.441 3.888 0.135 N1 #6 CL1 #2 4.854 -0.074 0.013 -0.087 17.633 4.059 0.141 N2 #7 CL1 #2 4.083 -0.141 0.131 -0.271 14.118 4.059 0.141 N2 #7 CL2 #3 4.093 -0.140 0.127 -0.267 14.084 4.059 0.141 C1 #9 O1 #4 2.914 0.700 1.423 -0.723 -19.154 3.771 0.068 C1 #9 O2 #5 3.200 0.135 0.553 -0.418 -22.178 3.795 0.069 C1 #9 N2 #7 3.937 -0.070 0.081 -0.151 -20.868 3.984 0.070 C1 #9 N3 #8 3.795 -0.069 0.081 -0.149 -16.606 3.843 0.069 C2 #10 P1 #1 3.009 1.105 2.385 -1.280 0.000 3.842 0.131 C2 #10 O2 #5 3.759 -0.069 0.078 -0.147 0.000 3.795 0.069 C2 #10 N2 #7 4.332 -0.057 0.024 -0.081 0.000 3.984 0.070 C3 #11 O2 #5 3.125 0.237 0.724 -0.488 -15.374 3.795 0.069 C3 #11 N1 #6 2.927 1.412 2.438 -1.025 -21.031 3.984 0.070 C3 #11 N2 #7 3.902 -0.069 0.091 -0.160 -14.257 3.984 0.070 C4 #12 CL2 #3 4.683 -0.081 0.018 -0.099 -5.494 4.017 0.136 C4 #12 O1 #4 2.945 0.596 1.271 -0.675 -12.375 3.771 0.068 C4 #12 O2 #5 3.975 -0.064 0.038 -0.102 -11.695 3.795 0.069 C4 #12 N1 #6 3.346 0.152 0.587 -0.434 -17.780 3.984 0.070 C4 #12 C3 #11 4.268 -0.056 0.024 -0.080 5.813 3.938 0.068 C5 #13 P1 #1 3.228 0.283 1.096 -0.813 33.204 3.842 0.131 C5 #13 O1 #4 3.328 0.013 0.319 -0.306 -15.712 3.771 0.068 C5 #13 N1 #6 3.126 0.572 1.245 -0.674 -27.227 3.984 0.070 C5 #13 C1 #9 4.182 -0.060 0.031 -0.091 9.409 3.938 0.068 C5 #13 C2 #10 4.223 -0.058 0.027 -0.086 0.000 3.938 0.068 C5 #13 C3 #11 4.332 -0.053 0.020 -0.072 6.153 3.938 0.068 C6 #14 O1 #4 3.565 -0.058 0.138 -0.196 -10.252 3.771 0.068 C6 #14 O2 #5 2.977 0.566 1.233 -0.667 -15.551 3.795 0.069 C6 #14 N1 #6 3.888 -0.068 0.095 -0.164 -15.334 3.984 0.070 C6 #14 C5 #13 3.796 -0.064 0.108 -0.172 5.070 3.938 0.068 C7 #15 P1 #1 3.246 0.245 1.030 -0.785 33.028 3.842 0.131 C7 #15 O1 #4 3.593 -0.061 0.125 -0.186 -14.571 3.771 0.068 C7 #15 O2 #5 3.347 0.015 0.328 -0.313 -19.845 3.795 0.069 C7 #15 C4 #12 3.119 0.477 1.093 -0.616 6.154 3.938 0.068 C8 #16 N1 #6 3.603 0.029 0.358 -0.329 -9.795 4.115 0.069 C8 #16 C2 #10 3.481 0.088 0.459 -0.371 0.000 4.075 0.067 C9 #17 P1 #1 3.947 -0.124 0.145 -0.269 -13.474 3.995 0.125 C9 #17 O1 #4 4.307 -0.050 0.019 -0.069 6.029 3.936 0.063 C9 #17 C3 #11 3.869 -0.058 0.128 -0.187 -2.554 4.075 0.067 C10 #18 P1 #1 4.567 -0.082 0.022 -0.103 -16.260 3.995 0.125 C10 #18 N1 #6 2.999 1.548 2.620 -1.072 11.003 4.115 0.069 C10 #18 N3 #8 2.794 2.339 3.656 -1.317 8.145 3.995 0.065 C10 #18 C2 #10 3.215 0.498 1.116 -0.619 0.000 4.075 0.067 C10 #18 C3 #11 4.614 -0.046 0.013 -0.059 -2.991 4.075 0.067 C10 #18 C5 #13 4.394 -0.056 0.025 -0.081 -3.251 4.075 0.067 C11 #19 N1 #6 4.323 -0.064 0.037 -0.100 10.228 4.115 0.069 C11 #19 C1 #9 3.823 -0.053 0.149 -0.202 -3.989 4.075 0.067 C11 #19 C2 #10 4.466 -0.053 0.020 -0.073 0.000 4.075 0.067 C11 #19 C8 #16 2.727 4.995 7.158 -2.163 -2.152 4.193 0.068 C12 #20 C1 #9 4.258 -0.062 0.038 -0.100 5.100 4.075 0.067 C12 #20 C9 #17 2.747 4.668 6.734 -2.066 -2.044 4.193 0.068 H1 #21 C2 #10 3.343 -0.032 0.025 -0.058 0.000 3.276 0.033 H1 #21 C8 #16 3.550 -0.029 0.018 -0.047 5.313 3.403 0.031 H1 #21 C9 #17 2.622 0.337 0.676 -0.339 -4.815 3.403 0.031 H1 #21 C10 #18 3.170 -0.023 0.076 -0.099 -5.569 3.403 0.031 H2 #22 P1 #1 2.817 0.246 0.697 -0.451 0.000 3.449 0.061 H2 #22 O1 #4 3.279 -0.035 0.042 -0.077 0.000 3.325 0.035 H2 #22 O2 #5 2.857 0.057 0.258 -0.201 0.000 3.368 0.034 H2 #22 C3 #11 2.767 0.311 0.619 -0.308 0.000 3.599 0.028 H2 #22 C8 #16 2.584 1.153 1.737 -0.584 0.000 3.793 0.025 H2 #22 C10 #18 3.423 -0.008 0.088 -0.096 0.000 3.793 0.025 H2 #22 H1 #21 2.352 0.042 0.171 -0.129 0.000 2.792 0.021 H3 #23 O1 #4 3.355 -0.035 0.031 -0.066 0.000 3.325 0.035 H3 #23 N1 #6 3.415 -0.020 0.068 -0.088 0.000 3.667 0.028 H3 #23 C8 #16 3.345 0.005 0.117 -0.112 0.000 3.793 0.025 H3 #23 C9 #17 2.747 0.592 0.987 -0.396 0.000 3.793 0.025 H3 #23 C10 #18 3.551 -0.019 0.056 -0.076 0.000 3.793 0.025 H3 #23 H2 #22 2.495 0.046 0.180 -0.134 0.000 2.970 0.022 H4 #24 P1 #1 3.407 -0.060 0.071 -0.131 0.000 3.449 0.061 H4 #24 O1 #4 2.683 0.180 0.464 -0.284 0.000 3.325 0.035 H4 #24 N1 #6 2.752 0.428 0.783 -0.355 0.000 3.667 0.028 H4 #24 C5 #13 3.660 -0.028 0.023 -0.050 0.000 3.599 0.028 H4 #24 C8 #16 3.910 -0.024 0.017 -0.040 0.000 3.793 0.025 H4 #24 C9 #17 2.751 0.581 0.972 -0.392 0.000 3.793 0.025 H4 #24 C10 #18 2.947 0.234 0.486 -0.252 0.000 3.793 0.025 H4 #24 H2 #22 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H5 #25 P1 #1 3.496 -0.060 0.051 -0.111 0.000 3.449 0.061 H5 #25 N1 #6 3.915 -0.024 0.012 -0.036 0.000 3.667 0.028 H5 #25 C1 #9 3.483 -0.027 0.043 -0.070 0.000 3.599 0.028 H5 #25 H3 #23 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H5 #25 H4 #24 2.453 0.070 0.219 -0.150 0.000 2.970 0.022 H6 #26 P1 #1 2.810 0.257 0.715 -0.458 0.000 3.449 0.061 H6 #26 O2 #5 2.804 0.092 0.319 -0.227 0.000 3.368 0.034 H6 #26 N1 #6 3.333 -0.012 0.092 -0.103 0.000 3.667 0.028 H6 #26 C1 #9 2.824 0.229 0.499 -0.270 0.000 3.599 0.028 H6 #26 H2 #22 2.609 0.007 0.107 -0.100 0.000 2.970 0.022 H6 #26 H3 #23 2.501 0.044 0.175 -0.132 0.000 2.970 0.022 H6 #26 H4 #24 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H7 #27 P1 #1 2.991 0.044 0.351 -0.306 0.000 3.449 0.061 H7 #27 CL1 #2 2.931 0.391 0.879 -0.488 0.000 3.713 0.053 H7 #27 O1 #4 2.685 0.178 0.461 -0.283 0.000 3.325 0.035 H7 #27 N1 #6 3.896 -0.025 0.013 -0.037 0.000 3.667 0.028 H7 #27 C6 #14 2.794 0.269 0.559 -0.290 0.000 3.599 0.028 H7 #27 C7 #15 2.913 0.136 0.358 -0.222 0.000 3.599 0.028 H8 #28 P1 #1 3.617 -0.056 0.033 -0.089 0.000 3.449 0.061 H8 #28 CL1 #2 2.819 0.695 1.321 -0.626 0.000 3.713 0.053 H8 #28 C6 #14 2.533 0.937 1.480 -0.543 0.000 3.599 0.028 H8 #28 C7 #15 3.303 -0.016 0.082 -0.098 0.000 3.599 0.028 H9 #29 P1 #1 3.501 -0.060 0.050 -0.110 0.000 3.449 0.061 H9 #29 N1 #6 3.031 0.088 0.279 -0.191 0.000 3.667 0.028 H9 #29 N2 #7 2.771 0.391 0.731 -0.340 0.000 3.667 0.028 H9 #29 C10 #18 4.018 -0.022 0.012 -0.034 0.000 3.793 0.025 H9 #29 H7 #27 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H9 #29 H8 #28 2.522 0.035 0.160 -0.125 0.000 2.970 0.022 H10 #30 P1 #1 2.992 0.044 0.350 -0.306 0.000 3.449 0.061 H10 #30 O1 #4 2.763 0.099 0.335 -0.235 0.000 3.325 0.035 H10 #30 N1 #6 2.693 0.563 0.971 -0.408 0.000 3.667 0.028 H10 #30 N2 #7 2.872 0.233 0.503 -0.270 0.000 3.667 0.028 H10 #30 C1 #9 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028 H10 #30 C2 #10 3.250 -0.009 0.100 -0.109 0.000 3.599 0.028 H10 #30 C3 #11 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028 H10 #30 C9 #17 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025 H10 #30 C10 #18 3.723 -0.024 0.031 -0.056 0.000 3.793 0.025 H10 #30 H4 #24 2.592 0.011 0.116 -0.105 0.000 2.970 0.022 H10 #30 H7 #27 2.494 0.047 0.182 -0.134 0.000 2.970 0.022 H10 #30 H8 #28 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H11 #31 P1 #1 3.576 -0.058 0.038 -0.096 0.000 3.449 0.061 H11 #31 CL2 #3 2.876 0.523 1.073 -0.550 0.000 3.713 0.053 H11 #31 C4 #12 2.596 0.708 1.172 -0.464 0.000 3.599 0.028 H11 #31 H7 #27 3.092 -0.020 0.013 -0.033 0.000 2.970 0.022 H11 #31 H8 #28 2.218 0.356 0.641 -0.286 0.000 2.970 0.022 H12 #32 P1 #1 2.812 0.254 0.711 -0.456 0.000 3.449 0.061 H12 #32 CL2 #3 2.902 0.457 0.976 -0.520 0.000 3.713 0.053 H12 #32 O2 #5 2.663 0.250 0.566 -0.317 0.000 3.368 0.034 H12 #32 N1 #6 3.955 -0.023 0.010 -0.034 0.000 3.667 0.028 H12 #32 C4 #12 3.349 -0.020 0.069 -0.090 0.000 3.599 0.028 H13 #33 P1 #1 2.950 0.077 0.412 -0.335 0.000 3.449 0.061 H13 #33 O1 #4 3.124 -0.029 0.077 -0.106 0.000 3.325 0.035 H13 #33 O2 #5 2.756 0.135 0.388 -0.254 0.000 3.368 0.034 H13 #33 N2 #7 2.841 0.275 0.565 -0.290 0.000 3.667 0.028 H13 #33 C4 #12 3.607 -0.028 0.027 -0.055 0.000 3.599 0.028 H13 #33 H11 #31 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H13 #33 H12 #32 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H14 #34 P1 #1 3.665 -0.054 0.028 -0.081 0.000 3.449 0.061 H14 #34 O1 #4 3.626 -0.029 0.011 -0.040 0.000 3.325 0.035 H14 #34 N2 #7 2.829 0.292 0.590 -0.298 0.000 3.667 0.028 H14 #34 C4 #12 2.867 0.180 0.426 -0.246 0.000 3.599 0.028 H14 #34 H7 #27 2.353 0.151 0.347 -0.196 0.000 2.970 0.022 H14 #34 H8 #28 2.992 -0.021 0.020 -0.041 0.000 2.970 0.022 H14 #34 H11 #31 2.551 0.024 0.140 -0.116 0.000 2.970 0.022 H14 #34 H12 #32 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022 H15 #35 N1 #6 3.918 -0.024 0.012 -0.036 -11.272 3.667 0.028 H15 #35 C1 #9 2.754 0.332 0.649 -0.318 5.508 3.599 0.028 H15 #35 C2 #10 3.687 -0.027 0.021 -0.048 0.000 3.599 0.028 H15 #35 C10 #18 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H15 #35 C11 #19 3.813 -0.025 0.023 -0.047 -1.934 3.793 0.025 H15 #35 C12 #20 3.258 0.027 0.159 -0.132 1.807 3.793 0.025 H15 #35 H2 #22 2.363 0.140 0.330 -0.190 0.000 2.970 0.022 H16 #36 N1 #6 2.829 0.293 0.591 -0.298 -15.536 3.667 0.028 H16 #36 C1 #9 2.787 0.280 0.574 -0.294 5.445 3.599 0.028 H16 #36 C2 #10 3.202 0.000 0.120 -0.120 0.000 3.599 0.028 H16 #36 C5 #13 3.443 -0.026 0.049 -0.075 4.135 3.599 0.028 H16 #36 C8 #16 3.380 -0.001 0.103 -0.104 1.743 3.793 0.025 H16 #36 C12 #20 3.370 0.001 0.107 -0.106 1.748 3.793 0.025 H16 #36 H4 #24 2.646 -0.001 0.091 -0.092 0.000 2.970 0.022 H16 #36 H9 #29 3.111 -0.020 0.012 -0.032 0.000 2.970 0.022 H16 #36 H10 #30 2.803 -0.018 0.045 -0.063 0.000 2.970 0.022 H17 #37 N3 #8 3.382 -0.032 0.041 -0.073 -6.749 3.450 0.032 H17 #37 C8 #16 3.811 -0.025 0.023 -0.048 2.064 3.793 0.025 H17 #37 C9 #17 3.408 -0.005 0.093 -0.099 -1.550 3.793 0.025 H17 #37 H16 #36 2.486 0.051 0.188 -0.137 2.210 2.970 0.022 H18 #38 C8 #16 3.265 0.025 0.155 -0.130 1.803 3.793 0.025 H18 #38 C9 #17 3.832 -0.024 0.022 -0.046 -1.841 3.793 0.025 H18 #38 C10 #18 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025 H18 #38 H17 #37 2.497 0.046 0.179 -0.133 2.200 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SYN-3,7-DICHLORO-4,6-(2-THIA-1,3-TRIMETHYLENE)-1,5-DIAZABIC 981051417 New Structure Name/Conformational Index: JEWPIK RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons PI PAIR ON SP2-N 5 PI PAIR ON O OR S 15 SUBRING 3 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 C=ON C2 #3 C=C C3 #4 C=C N2 #5 NC=C C4 #6 C=C C5 #7 C=C C6 #8 C=ON O1 #9 O=CN O2 #10 O=CN CL1 #11 CL CL2 #12 CL C7 #13 CR C8 #14 CR S1 #15 S H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 3 C2 #3 2 C3 #4 2 N2 #5 40 C4 #6 2 C5 #7 2 C6 #8 3 O1 #9 7 O2 #10 7 CL1 #11 12 CL2 #12 12 C7 #13 1 C8 #14 1 S1 #15 15 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 N2 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 O1 #9 0.000 O2 #10 0.000 CL1 #11 0.000 CL2 #12 0.000 C7 #13 0.000 C8 #14 0.000 S1 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.100 C1 #2 0.616 C2 #3 0.154 C3 #4 -0.038 N2 #5 -0.220 C4 #6 -0.038 C5 #7 0.154 C6 #8 0.616 O1 #9 -0.570 O2 #10 -0.570 CL1 #11 -0.140 CL2 #12 -0.140 C7 #13 0.368 C8 #14 0.368 S1 #15 -0.460 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 59.51938 Bond Stretching 2.98781 Angle Bending 26.95085 Out-of-Plane Bending -3.00150 Stretch-Bend -3.41917 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 15.74506 Total Torsion 15.74506 Nonbonded vdW Repulsion 28.18018 vdW Attraction -21.05466 Net vdW 7.12552 Electrostatic 13.13080 RMS gradient = 2.75E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 3 0 1.403 1.369 0.034 0.456 5.829 N1 #1 N2 #5 10 40 0 1.404 1.382 0.022 0.128 3.841 N1 #1 C6 #8 10 3 0 1.403 1.369 0.034 0.457 5.829 C1 #2 C2 #3 3 2 1 1.499 1.468 0.031 0.300 4.565 C1 #2 O1 #9 3 7 0 1.219 1.222 -0.003 0.008 12.950 C2 #3 C3 #4 2 2 0 1.339 1.333 0.006 0.028 9.505 C2 #3 CL1 #11 2 12 0 1.686 1.720 -0.034 0.304 3.390 C3 #4 N2 #5 2 40 0 1.385 1.370 0.015 0.093 6.110 C3 #4 C7 #13 2 1 0 1.495 1.482 0.013 0.053 4.539 N2 #5 C4 #6 40 2 0 1.385 1.370 0.015 0.094 6.110 C4 #6 C5 #7 2 2 0 1.339 1.333 0.006 0.027 9.505 C4 #6 C8 #14 2 1 0 1.495 1.482 0.013 0.053 4.539 C5 #7 C6 #8 2 3 1 1.499 1.468 0.031 0.300 4.565 C5 #7 CL2 #12 2 12 0 1.686 1.720 -0.034 0.303 3.390 C6 #8 O2 #10 3 7 0 1.219 1.222 -0.003 0.008 12.950 C7 #13 S1 #15 1 15 0 1.836 1.805 0.031 0.187 2.893 C7 #13 H1 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #13 H2 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #14 S1 #15 1 15 0 1.836 1.805 0.031 0.186 2.893 C8 #14 H3 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #14 H4 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.9878 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 N2 3 10 40 0 107.019 113.680 -6.661 1.238 1.216 C1 N1 #1 C6 3 10 3 0 124.768 120.274 4.494 0.304 0.709 N2 N1 #1 C6 40 10 3 0 107.015 113.680 -6.665 1.239 1.216 N1 C1 #2 C2 10 3 2 1 106.508 111.721 -5.213 0.643 1.042 N1 C1 #2 O1 10 3 7 0 128.621 127.152 1.469 0.042 0.907 C2 C1 #2 O1 2 3 7 1 124.794 122.623 2.171 0.095 0.936 C1 C2 #3 C3 3 2 2 1 106.150 111.297 -5.147 0.328 0.545 C1 C2 #3 CL1 3 2 12 1 123.844 114.732 9.112 1.699 0.997 C3 C2 #3 CL1 2 2 12 0 129.625 120.132 9.493 1.717 0.931 C2 C3 #4 N2 2 2 40 0 110.856 126.830 -15.974 4.806 0.773 C2 C3 #4 C7 2 2 1 0 129.773 122.141 7.632 0.812 0.672 N2 C3 #4 C7 40 2 1 0 119.215 118.515 0.700 0.010 0.982 N1 N2 #5 C3 10 40 2 0 109.237 117.260 -8.023 1.702 1.142 N1 N2 #5 C4 10 40 2 0 109.238 117.260 -8.022 1.701 1.142 C3 N2 #5 C4 2 40 2 0 122.699 120.651 2.048 0.090 0.997 N2 C4 #6 C5 40 2 2 0 110.856 126.830 -15.974 4.806 0.773 N2 C4 #6 C8 40 2 1 0 119.212 118.515 0.697 0.010 0.982 C5 C4 #6 C8 2 2 1 0 129.776 122.141 7.635 0.813 0.672 C4 C5 #7 C6 2 2 3 1 106.151 111.297 -5.146 0.328 0.545 C4 C5 #7 CL2 2 2 12 0 129.626 120.132 9.494 1.718 0.931 C6 C5 #7 CL2 3 2 12 1 123.841 114.732 9.109 1.698 0.997 N1 C6 #8 C5 10 3 2 1 106.509 111.721 -5.212 0.643 1.042 N1 C6 #8 O2 10 3 7 0 128.620 127.152 1.468 0.042 0.907 C5 C6 #8 O2 2 3 7 1 124.793 122.623 2.170 0.095 0.936 C3 C7 #13 S1 2 1 15 0 109.850 109.560 0.290 0.002 1.078 C3 C7 #13 H1 2 1 5 0 112.024 110.292 1.732 0.041 0.632 C3 C7 #13 H2 2 1 5 0 110.435 110.292 0.143 0.000 0.632 S1 C7 #13 H1 15 1 5 0 107.909 109.609 -1.700 0.037 0.576 S1 C7 #13 H2 15 1 5 0 108.729 109.609 -0.880 0.010 0.576 H1 C7 #13 H2 5 1 5 0 107.794 108.836 -1.042 0.012 0.516 C4 C8 #14 S1 2 1 15 0 109.852 109.560 0.292 0.002 1.078 C4 C8 #14 H3 2 1 5 0 110.430 110.292 0.138 0.000 0.632 C4 C8 #14 H4 2 1 5 0 112.018 110.292 1.726 0.041 0.632 S1 C8 #14 H3 15 1 5 0 108.730 109.609 -0.879 0.010 0.576 S1 C8 #14 H4 15 1 5 0 107.913 109.609 -1.696 0.037 0.576 H3 C8 #14 H4 5 1 5 0 107.796 108.836 -1.040 0.012 0.516 C7 S1 #15 C8 1 15 1 0 99.478 97.335 2.143 0.164 1.654 TOTAL ANGLE STRAIN ENERGY = 26.9509 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 N2 3 10 40 0 107.019 -6.661 0.034 -0.171 0.300 N2 N1 #1 C1 40 10 3 0 107.019 -6.661 0.022 -0.111 0.300 C1 N1 #1 C6 3 10 3 0 124.768 4.494 0.034 -0.084 -0.219 C6 N1 #1 C1 3 10 3 0 124.768 4.494 0.034 -0.084 -0.219 N2 N1 #1 C6 40 10 3 0 107.015 -6.665 0.022 -0.111 0.300 C6 N1 #1 N2 3 10 40 0 107.015 -6.665 0.034 -0.171 0.300 N1 C1 #2 C2 10 3 2 1 106.508 -5.213 0.034 -0.268 0.600 C2 C1 #2 N1 2 3 10 1 106.508 -5.213 0.031 -0.122 0.298 N1 C1 #2 O1 10 3 7 0 128.621 1.469 0.034 0.044 0.353 O1 C1 #2 N1 7 3 10 0 128.621 1.469 -0.003 -0.008 0.771 C2 C1 #2 O1 2 3 7 1 124.794 2.171 0.031 0.036 0.214 O1 C1 #2 C2 7 3 2 1 124.794 2.171 -0.003 -0.013 0.794 C1 C2 #3 C3 3 2 2 2 106.150 -5.147 0.031 -0.045 0.112 C3 C2 #3 C1 2 2 3 2 106.150 -5.147 0.006 -0.013 0.155 C1 C2 #3 CL1 3 2 12 1 123.844 9.112 0.031 0.214 0.300 CL1 C2 #3 C1 12 2 3 1 123.844 9.112 -0.034 -0.391 0.500 C3 C2 #3 CL1 2 2 12 0 129.625 9.493 0.006 0.046 0.300 CL1 C2 #3 C3 12 2 2 0 129.625 9.493 -0.034 -0.407 0.500 C2 C3 #4 N2 2 2 40 0 110.856 -15.974 0.006 -0.074 0.289 N2 C3 #4 C2 40 2 2 0 110.856 -15.974 0.015 -0.231 0.390 C2 C3 #4 C7 2 2 1 0 129.773 7.632 0.006 0.025 0.207 C7 C3 #4 C2 1 2 2 0 129.773 7.632 0.013 0.050 0.203 N2 C3 #4 C7 40 2 1 0 119.215 0.700 0.015 0.008 0.300 C7 C3 #4 N2 1 2 40 0 119.215 0.700 0.013 0.007 0.300 N1 N2 #5 C3 10 40 2 0 109.237 -8.023 0.022 -0.133 0.300 C3 N2 #5 N1 2 40 10 0 109.237 -8.023 0.015 -0.089 0.300 N1 N2 #5 C4 10 40 2 0 109.238 -8.022 0.022 -0.133 0.300 C4 N2 #5 N1 2 40 10 0 109.238 -8.022 0.015 -0.090 0.300 C3 N2 #5 C4 2 40 2 0 122.699 2.048 0.015 0.023 0.300 C4 N2 #5 C3 2 40 2 0 122.699 2.048 0.015 0.023 0.300 N2 C4 #6 C5 40 2 2 0 110.856 -15.974 0.015 -0.232 0.390 C5 C4 #6 N2 2 2 40 0 110.856 -15.974 0.006 -0.073 0.289 N2 C4 #6 C8 40 2 1 0 119.212 0.697 0.015 0.008 0.300 C8 C4 #6 N2 1 2 40 0 119.212 0.697 0.013 0.007 0.300 C5 C4 #6 C8 2 2 1 0 129.776 7.635 0.006 0.025 0.207 C8 C4 #6 C5 1 2 2 0 129.776 7.635 0.013 0.050 0.203 C4 C5 #7 C6 2 2 3 2 106.151 -5.146 0.006 -0.013 0.155 C6 C5 #7 C4 3 2 2 2 106.151 -5.146 0.031 -0.045 0.112 C4 C5 #7 CL2 2 2 12 0 129.626 9.494 0.006 0.045 0.300 CL2 C5 #7 C4 12 2 2 0 129.626 9.494 -0.034 -0.406 0.500 C6 C5 #7 CL2 3 2 12 1 123.841 9.109 0.031 0.214 0.300 CL2 C5 #7 C6 12 2 3 1 123.841 9.109 -0.034 -0.390 0.500 N1 C6 #8 C5 10 3 2 1 106.509 -5.212 0.034 -0.268 0.600 C5 C6 #8 N1 2 3 10 1 106.509 -5.212 0.031 -0.122 0.298 N1 C6 #8 O2 10 3 7 0 128.620 1.468 0.034 0.044 0.353 O2 C6 #8 N1 7 3 10 0 128.620 1.468 -0.003 -0.008 0.771 C5 C6 #8 O2 2 3 7 1 124.793 2.170 0.031 0.036 0.214 O2 C6 #8 C5 7 3 2 1 124.793 2.170 -0.003 -0.013 0.794 C3 C7 #13 S1 2 1 15 0 109.850 0.290 0.013 0.003 0.300 S1 C7 #13 C3 15 1 2 0 109.850 0.290 0.031 0.011 0.500 C3 C7 #13 H1 2 1 5 0 112.024 1.732 0.013 0.013 0.234 H1 C7 #13 C3 5 1 2 0 112.024 1.732 0.001 0.000 0.088 C3 C7 #13 H2 2 1 5 0 110.435 0.143 0.013 0.001 0.234 H2 C7 #13 C3 5 1 2 0 110.435 0.143 0.002 0.000 0.088 S1 C7 #13 H1 15 1 5 0 107.909 -1.700 0.031 -0.034 0.255 H1 C7 #13 S1 5 1 15 0 107.909 -1.700 0.001 0.000 0.018 S1 C7 #13 H2 15 1 5 0 108.729 -0.880 0.031 -0.017 0.255 H2 C7 #13 S1 5 1 15 0 108.729 -0.880 0.002 0.000 0.018 H1 C7 #13 H2 5 1 5 0 107.794 -1.042 0.001 0.000 0.115 H2 C7 #13 H1 5 1 5 0 107.794 -1.042 0.002 -0.001 0.115 C4 C8 #14 S1 2 1 15 0 109.852 0.292 0.013 0.003 0.300 S1 C8 #14 C4 15 1 2 0 109.852 0.292 0.031 0.011 0.500 C4 C8 #14 H3 2 1 5 0 110.430 0.138 0.013 0.001 0.234 H3 C8 #14 C4 5 1 2 0 110.430 0.138 0.002 0.000 0.088 C4 C8 #14 H4 2 1 5 0 112.018 1.726 0.013 0.013 0.234 H4 C8 #14 C4 5 1 2 0 112.018 1.726 0.001 0.000 0.088 S1 C8 #14 H3 15 1 5 0 108.730 -0.879 0.031 -0.017 0.255 H3 C8 #14 S1 5 1 15 0 108.730 -0.879 0.002 0.000 0.018 S1 C8 #14 H4 15 1 5 0 107.913 -1.696 0.031 -0.034 0.255 H4 C8 #14 S1 5 1 15 0 107.913 -1.696 0.001 0.000 0.018 H3 C8 #14 H4 5 1 5 0 107.796 -1.040 0.002 -0.001 0.115 H4 C8 #14 H3 5 1 5 0 107.796 -1.040 0.001 0.000 0.115 C7 S1 #15 C8 1 15 1 0 99.478 2.143 0.031 0.021 0.125 C8 S1 #15 C7 1 15 1 0 99.478 2.143 0.031 0.021 0.125 TOTAL STRETCH-BEND STRAIN ENERGY = -3.4192 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 N2 C6 #8 3 10 40 3 41.776 -0.765 -0.020 C1 N1 C6 N2 #5 3 10 3 40 -50.850 -1.134 -0.020 N2 N1 C6 C1 #2 40 10 3 3 41.775 -0.765 -0.020 N1 C1 C2 O1 #9 10 3 2 7 2.441 0.015 0.116 N1 C1 O1 C2 #3 10 3 7 2 -2.996 0.023 0.116 C2 C1 O1 N1 #1 2 3 7 10 2.850 0.021 0.116 C1 C2 C3 CL1 #11 3 2 2 12 -5.385 0.013 0.020 C1 C2 CL1 C3 #4 3 2 12 2 6.231 0.017 0.020 C3 C2 CL1 C1 #2 2 2 12 3 -6.721 0.020 0.020 C2 C3 N2 C7 #13 2 2 40 1 -3.578 0.006 0.020 C2 C3 C7 N2 #5 2 2 1 40 4.352 0.008 0.020 N2 C3 C7 C2 #3 40 2 1 2 -3.832 0.006 0.020 N1 N2 C3 C4 #6 10 40 2 2 40.353 -0.178 -0.005 N1 N2 C4 C3 #4 10 40 2 2 -40.354 -0.178 -0.005 C3 N2 C4 N1 #1 2 40 2 10 46.592 -0.238 -0.005 N2 C4 C5 C8 #14 40 2 2 1 -3.583 0.006 0.020 N2 C4 C8 C5 #7 40 2 1 2 3.836 0.006 0.020 C5 C4 C8 N2 #5 2 2 1 40 -4.357 0.008 0.020 C4 C5 C6 CL2 #12 2 2 3 12 -5.389 0.013 0.020 C4 C5 CL2 C6 #8 2 2 12 3 6.726 0.020 0.020 C6 C5 CL2 C4 #6 3 2 12 2 -6.235 0.017 0.020 N1 C6 C5 O2 #10 10 3 2 7 -2.447 0.015 0.116 N1 C6 O2 C5 #7 10 3 7 2 3.003 0.023 0.116 C5 C6 O2 N1 #1 2 3 7 10 -2.857 0.021 0.116 TOTAL OUT-OF-PLANE STRAIN ENERGY = -3.0015 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #3 C3 10 3 2 2 1 4.762 0.480 0.095 1.583 0.380 N1 C1 #2 C2 #3 CL1 10 3 2 12 1 178.274 0.002 0.000 2.500 0.000 N1 N2 #5 C3 #4 C2 10 40 2 2 0 2.804 0.009 0.000 3.700 0.000 N1 N2 #5 C3 #4 C7 10 40 2 1 0 -173.096 0.053 0.000 3.700 0.000 N1 N2 #5 C4 #6 C5 10 40 2 2 0 -2.803 0.009 0.000 3.700 0.000 N1 N2 #5 C4 #6 C8 10 40 2 1 0 173.092 0.054 0.000 3.700 0.000 N1 C6 #8 C5 #7 C4 10 3 2 2 1 -4.764 0.480 0.095 1.583 0.380 N1 C6 #8 C5 #7 CL2 10 3 2 12 1 -178.272 0.002 0.000 2.500 0.000 C1 N1 #1 N2 #5 C3 3 10 40 2 0 0.432 0.000 0.000 0.000 0.000 C1 N1 #1 N2 #5 C4 3 10 40 2 0 -136.270 0.000 0.000 0.000 0.000 C1 N1 #1 C6 #8 C5 3 10 3 2 2 128.903 3.634 0.000 6.000 0.000 C1 N1 #1 C6 #8 O2 3 10 3 7 0 -54.230 0.226 0.776 -0.585 -0.145 C1 C2 #3 C3 #4 N2 3 2 2 40 0 -4.602 0.077 0.000 12.000 0.000 C1 C2 #3 C3 #4 C7 3 2 2 1 0 170.741 0.311 0.000 12.000 0.000 C2 C1 #2 N1 #1 N2 2 3 10 40 2 -3.094 0.017 0.000 6.000 0.000 C2 C1 #2 N1 #1 C6 2 3 10 3 2 -128.898 3.634 0.000 6.000 0.000 C2 C3 #4 N2 #5 C4 2 2 40 2 0 132.500 2.011 0.000 3.700 0.000 C2 C3 #4 C7 #13 S1 2 2 1 15 0 -125.259 -0.638 0.000 0.000 -0.650 C2 C3 #4 C7 #13 H1 2 2 1 5 0 -5.346 -0.028 0.501 -0.410 -0.535 C2 C3 #4 C7 #13 H2 2 2 1 5 0 114.820 -0.718 0.501 -0.410 -0.535 C3 C2 #3 C1 #2 O1 2 2 3 7 1 -178.211 0.002 0.362 1.978 0.000 C3 N2 #5 N1 #1 C6 2 40 10 3 0 136.267 0.000 0.000 0.000 0.000 C3 N2 #5 C4 #6 C5 2 40 2 2 0 -132.499 2.011 0.000 3.700 0.000 C3 N2 #5 C4 #6 C8 2 40 2 1 0 43.396 1.746 0.000 3.700 0.000 C3 C7 #13 S1 #15 C8 2 1 15 1 0 -50.901 0.022 0.000 0.000 0.400 N2 N1 #1 C1 #2 O1 40 10 3 7 0 -179.969 0.000 0.000 6.000 0.000 N2 N1 #1 C6 #8 C5 40 10 3 2 2 3.096 0.018 0.000 6.000 0.000 N2 N1 #1 C6 #8 O2 40 10 3 7 0 179.964 0.000 0.000 6.000 0.000 N2 C3 #4 C2 #3 CL1 40 2 2 12 0 -177.603 0.021 0.000 12.000 0.000 N2 C3 #4 C7 #13 S1 40 2 1 15 0 49.753 0.000 0.000 0.000 0.000 N2 C3 #4 C7 #13 H1 40 2 1 5 0 169.666 0.000 0.000 0.000 0.000 N2 C3 #4 C7 #13 H2 40 2 1 5 0 -70.168 0.000 0.000 0.000 0.000 N2 C4 #6 C5 #7 C6 40 2 2 3 0 4.602 0.077 0.000 12.000 0.000 N2 C4 #6 C5 #7 CL2 40 2 2 12 0 177.599 0.021 0.000 12.000 0.000 N2 C4 #6 C8 #14 S1 40 2 1 15 0 -49.750 0.000 0.000 0.000 0.000 N2 C4 #6 C8 #14 H3 40 2 1 5 0 70.171 0.000 0.000 0.000 0.000 N2 C4 #6 C8 #14 H4 40 2 1 5 0 -169.667 0.000 0.000 0.000 0.000 C4 N2 #5 N1 #1 C6 2 40 10 3 0 -0.434 0.000 0.000 0.000 0.000 C4 N2 #5 C3 #4 C7 2 40 2 1 0 -43.399 1.747 0.000 3.700 0.000 C4 C5 #7 C6 #8 O2 2 2 3 7 1 178.216 0.002 0.362 1.978 0.000 C4 C8 #14 S1 #15 C7 2 1 15 1 0 50.901 0.022 0.000 0.000 0.400 C5 C4 #6 C8 #14 S1 2 2 1 15 0 125.256 -0.638 0.000 0.000 -0.650 C5 C4 #6 C8 #14 H3 2 2 1 5 0 -114.823 -0.718 0.501 -0.410 -0.535 C5 C4 #6 C8 #14 H4 2 2 1 5 0 5.339 -0.028 0.501 -0.410 -0.535 C6 N1 #1 C1 #2 O1 3 10 3 7 0 54.226 0.226 0.776 -0.585 -0.145 C6 C5 #7 C4 #6 C8 3 2 2 1 0 -170.734 0.311 0.000 12.000 0.000 O1 C1 #2 C2 #3 CL1 7 3 2 12 1 -4.698 0.017 0.000 2.500 0.000 O2 C6 #8 C5 #7 CL2 7 3 2 12 1 4.708 0.017 0.000 2.500 0.000 CL1 C2 #3 C3 #4 C7 12 2 2 1 0 -2.261 0.019 0.000 12.000 0.000 CL2 C5 #7 C4 #6 C8 12 2 2 1 0 2.262 0.019 0.000 12.000 0.000 C7 S1 #15 C8 #14 H3 1 15 1 5 0 -70.049 0.593 1.143 -0.231 0.447 C7 S1 #15 C8 #14 H4 1 15 1 5 0 173.286 0.014 1.143 -0.231 0.447 C8 S1 #15 C7 #13 H1 1 15 1 5 0 -173.289 0.014 1.143 -0.231 0.447 C8 S1 #15 C7 #13 H2 1 15 1 5 0 70.053 0.593 1.143 -0.231 0.447 TOTAL TORSION STRAIN ENERGY = 15.7451 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 20.256 7.126 28.180 -21.055 13.131 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #6 C1 #2 3.347 0.268 0.764 -0.496 -1.724 4.095 0.067 C4 #6 C2 #3 3.421 0.280 0.789 -0.508 -0.423 4.193 0.068 C5 #7 C1 #2 3.520 0.072 0.430 -0.359 6.631 4.095 0.067 C5 #7 C2 #3 4.078 -0.066 0.097 -0.163 1.918 4.193 0.068 C5 #7 C3 #4 3.421 0.281 0.789 -0.508 -0.423 4.193 0.068 C6 #8 C2 #3 3.520 0.072 0.430 -0.359 6.631 4.095 0.067 C6 #8 C3 #4 3.347 0.268 0.764 -0.496 -1.724 4.095 0.067 O1 #9 C3 #4 3.438 0.020 0.304 -0.284 1.555 3.916 0.061 O1 #9 N2 #5 3.449 -0.049 0.179 -0.228 8.925 3.717 0.070 O1 #9 C4 #6 4.460 -0.041 0.011 -0.052 1.603 3.916 0.061 O1 #9 C5 #7 4.399 -0.043 0.013 -0.057 -6.568 3.916 0.061 O1 #9 C6 #8 3.121 0.209 0.662 -0.453 -27.563 3.776 0.066 O2 #10 C1 #2 3.121 0.209 0.662 -0.453 -27.563 3.776 0.066 O2 #10 C2 #3 4.399 -0.043 0.013 -0.057 -6.568 3.916 0.061 O2 #10 C3 #4 4.460 -0.041 0.011 -0.052 1.603 3.916 0.061 O2 #10 N2 #5 3.449 -0.049 0.179 -0.228 8.925 3.717 0.070 O2 #10 C4 #6 3.438 0.020 0.304 -0.284 1.555 3.916 0.061 O2 #10 O1 #9 3.319 -0.067 0.146 -0.213 32.027 3.493 0.076 CL1 #11 N1 #1 3.948 -0.139 0.163 -0.302 0.872 3.995 0.139 CL1 #11 N2 #5 3.895 -0.137 0.193 -0.329 1.944 3.995 0.139 CL1 #11 C4 #6 4.999 -0.068 0.012 -0.079 0.352 4.142 0.136 CL1 #11 O1 #9 3.160 0.458 1.376 -0.918 6.190 3.845 0.128 CL2 #12 N1 #1 3.948 -0.139 0.162 -0.302 0.872 3.995 0.139 CL2 #12 C3 #4 4.999 -0.068 0.012 -0.079 0.352 4.142 0.136 CL2 #12 N2 #5 3.895 -0.137 0.192 -0.329 1.944 3.995 0.139 CL2 #12 O2 #10 3.160 0.458 1.376 -0.918 6.191 3.845 0.128 C7 #13 N1 #1 3.679 -0.057 0.153 -0.209 -2.459 3.914 0.070 C7 #13 C1 #2 3.744 -0.058 0.138 -0.196 14.879 3.961 0.068 C7 #13 C4 #6 3.007 1.273 2.223 -0.950 -1.146 4.075 0.067 C7 #13 C5 #7 4.245 -0.063 0.039 -0.102 4.396 4.075 0.067 C7 #13 C6 #8 4.581 -0.042 0.010 -0.052 16.253 3.961 0.068 C7 #13 CL1 #11 3.375 0.294 1.138 -0.844 -3.749 4.017 0.136 C8 #14 N1 #1 3.679 -0.057 0.153 -0.209 -2.459 3.914 0.070 C8 #14 C1 #2 4.581 -0.042 0.010 -0.052 16.253 3.961 0.068 C8 #14 C2 #3 4.245 -0.063 0.039 -0.102 4.396 4.075 0.067 C8 #14 C3 #4 3.007 1.273 2.223 -0.950 -1.146 4.075 0.067 C8 #14 C6 #8 3.744 -0.058 0.138 -0.196 14.879 3.961 0.068 C8 #14 CL2 #12 3.375 0.293 1.138 -0.844 -3.749 4.017 0.136 S1 #15 N1 #1 4.329 -0.123 0.078 -0.201 3.488 4.162 0.130 S1 #15 C1 #2 4.716 -0.092 0.028 -0.121 -19.730 4.198 0.129 S1 #15 C2 #3 3.866 -0.040 0.484 -0.524 -4.517 4.286 0.134 S1 #15 N2 #5 3.091 2.304 4.089 -1.785 8.025 4.162 0.130 S1 #15 C5 #7 3.866 -0.040 0.484 -0.524 -4.517 4.286 0.134 S1 #15 C6 #8 4.716 -0.092 0.028 -0.121 -19.731 4.198 0.129 S1 #15 CL1 #11 4.775 -0.187 0.056 -0.244 4.432 4.240 0.266 S1 #15 CL2 #12 4.775 -0.187 0.056 -0.244 4.432 4.240 0.266 H1 #16 C2 #3 2.764 0.551 0.931 -0.381 0.000 3.793 0.025 H1 #16 N2 #5 3.400 -0.027 0.054 -0.081 0.000 3.563 0.030 H1 #16 C4 #6 3.995 -0.022 0.013 -0.035 0.000 3.793 0.025 H1 #16 CL1 #11 2.974 0.305 0.749 -0.443 0.000 3.713 0.053 H1 #16 C8 #14 3.772 -0.026 0.015 -0.041 0.000 3.599 0.028 H2 #17 C2 #3 3.236 0.034 0.172 -0.138 0.000 3.793 0.025 H2 #17 N2 #5 2.862 0.165 0.411 -0.247 0.000 3.563 0.030 H2 #17 C4 #6 3.403 -0.005 0.095 -0.100 0.000 3.793 0.025 H2 #17 CL1 #11 4.046 -0.043 0.017 -0.060 0.000 3.713 0.053 H2 #17 C8 #14 3.045 0.050 0.217 -0.167 0.000 3.599 0.028 H3 #18 C3 #4 3.403 -0.005 0.095 -0.100 0.000 3.793 0.025 H3 #18 N2 #5 2.862 0.165 0.411 -0.247 0.000 3.563 0.030 H3 #18 C5 #7 3.236 0.034 0.172 -0.138 0.000 3.793 0.025 H3 #18 CL2 #12 4.046 -0.043 0.017 -0.060 0.000 3.713 0.053 H3 #18 C7 #13 3.045 0.050 0.217 -0.167 0.000 3.599 0.028 H3 #18 H2 #17 2.881 -0.021 0.032 -0.053 0.000 2.970 0.022 H4 #19 C3 #4 3.995 -0.022 0.013 -0.035 0.000 3.793 0.025 H4 #19 N2 #5 3.400 -0.027 0.054 -0.081 0.000 3.563 0.030 H4 #19 C5 #7 2.763 0.551 0.932 -0.381 0.000 3.793 0.025 H4 #19 CL2 #12 2.974 0.305 0.749 -0.444 0.000 3.713 0.053 H4 #19 C7 #13 3.772 -0.026 0.015 -0.041 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-(N,N-DIMETHYLAMINO)-N,N-DIMETHANESULFONANILIDE 981051417 New Structure Name/Conformational Index: JEXREJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N S2 #2 SO2N O1 #3 O2S O2 #4 O2S O3 #5 O2S O4 #6 O2S N1 #7 NC=C N2 #8 NSO2 C1 #9 CB C2 #10 CB C3 #11 CB C4 #12 CB C5 #13 CB C6 #14 CB C7 #15 CR C8 #16 CR C9 #17 CR C10 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC H15 #33 HC H16 #34 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 S2 #2 18 O1 #3 32 O2 #4 32 O3 #5 32 O4 #6 32 N1 #7 40 N2 #8 43 C1 #9 37 C2 #10 37 C3 #11 37 C4 #12 37 C5 #13 37 C6 #14 37 C7 #15 1 C8 #16 1 C9 #17 1 C10 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 H15 #33 5 H16 #34 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.333 S2 #2 1.333 O1 #3 -0.650 O2 #4 -0.650 O3 #5 -0.650 O4 #6 -0.650 N1 #7 -0.838 N2 #8 -0.475 C1 #9 0.100 C2 #10 -0.150 C3 #11 -0.150 C4 #12 0.199 C5 #13 -0.150 C6 #14 -0.150 C7 #15 0.369 C8 #16 0.369 C9 #17 0.105 C10 #18 0.105 H1 #19 0.150 H2 #20 0.150 H3 #21 0.150 H4 #22 0.150 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 H15 #33 0.000 H16 #34 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -92.70120 Bond Stretching 2.62551 Angle Bending 10.65941 Out-of-Plane Bending -0.16683 Stretch-Bend -0.64656 Bond Torsion Rotatable Bonds 22.19446 Ring Bonds 0.15062 Total Torsion 22.34508 Nonbonded vdW Repulsion 74.91279 vdW Attraction -42.43861 Net vdW 32.47418 Electrostatic -159.99200 RMS gradient = 4.05E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #3 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #1 O2 #4 18 32 0 1.451 1.450 0.001 0.001 10.748 S1 #1 N2 #8 18 43 0 1.676 1.710 -0.034 0.287 3.301 S1 #1 C9 #17 18 1 0 1.785 1.772 0.013 0.037 3.258 S2 #2 O3 #5 18 32 0 1.449 1.450 -0.001 0.002 10.748 S2 #2 O4 #6 18 32 0 1.452 1.450 0.002 0.003 10.748 S2 #2 N2 #8 18 43 0 1.675 1.710 -0.035 0.320 3.301 S2 #2 C10 #18 18 1 0 1.783 1.772 0.011 0.027 3.258 N1 #7 C1 #9 40 37 0 1.400 1.398 0.002 0.001 6.168 N1 #7 C7 #15 40 1 0 1.464 1.446 0.018 0.106 4.922 N1 #7 C8 #16 40 1 0 1.462 1.446 0.016 0.090 4.922 N2 #8 C4 #12 43 37 0 1.437 1.428 0.009 0.028 4.764 C1 #9 C2 #10 37 37 0 1.406 1.374 0.032 0.381 5.573 C1 #9 C6 #14 37 37 0 1.406 1.374 0.032 0.392 5.573 C2 #10 C3 #11 37 37 0 1.403 1.374 0.029 0.316 5.573 C2 #10 H1 #19 37 5 0 1.086 1.084 0.002 0.001 5.306 C3 #11 C4 #12 37 37 0 1.392 1.374 0.018 0.121 5.573 C3 #11 H2 #20 37 5 0 1.088 1.084 0.004 0.005 5.306 C4 #12 C5 #13 37 37 0 1.394 1.374 0.020 0.154 5.573 C5 #13 C6 #14 37 37 0 1.403 1.374 0.029 0.313 5.573 C5 #13 H3 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #14 H4 #22 37 5 0 1.086 1.084 0.002 0.002 5.306 C7 #15 H5 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #15 H6 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #15 H7 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #16 H8 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #16 H9 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #16 H10 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #17 H11 #29 1 5 0 1.088 1.093 -0.005 0.008 4.766 C9 #17 H12 #30 1 5 0 1.091 1.093 -0.002 0.002 4.766 C9 #17 H13 #31 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #18 H14 #32 1 5 0 1.088 1.093 -0.005 0.009 4.766 C10 #18 H15 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #18 H16 #34 1 5 0 1.091 1.093 -0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.6255 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 118.601 120.924 -2.323 0.189 1.569 O1 S1 #1 N2 32 18 43 0 109.041 108.548 0.493 0.008 1.569 O1 S1 #1 C9 32 18 1 0 107.601 107.066 0.535 0.009 1.446 O2 S1 #1 N2 32 18 43 0 109.236 108.548 0.688 0.016 1.569 O2 S1 #1 C9 32 18 1 0 107.342 107.066 0.276 0.002 1.446 N2 S1 #1 C9 43 18 1 0 104.025 98.014 6.011 1.100 1.449 O3 S2 #2 O4 32 18 32 0 119.301 120.924 -1.623 0.092 1.569 O3 S2 #2 N2 32 18 43 0 109.117 108.548 0.569 0.011 1.569 O3 S2 #2 C10 32 18 1 0 109.150 107.066 2.084 0.136 1.446 O4 S2 #2 N2 32 18 43 0 109.048 108.548 0.500 0.009 1.569 O4 S2 #2 C10 32 18 1 0 105.653 107.066 -1.413 0.064 1.446 N2 S2 #2 C10 43 18 1 0 103.377 98.014 5.363 0.880 1.449 C1 N1 #7 C7 37 40 1 0 118.397 107.349 11.048 2.062 0.835 C1 N1 #7 C8 37 40 1 0 119.285 107.349 11.936 2.391 0.835 C7 N1 #7 C8 1 40 1 0 115.315 113.703 1.612 0.060 1.064 S1 N2 #8 S2 18 43 18 0 120.184 120.463 -0.279 0.002 1.144 S1 N2 #8 C4 18 43 37 0 116.666 112.132 4.534 0.517 1.185 S2 N2 #8 C4 18 43 37 0 117.050 112.132 4.918 0.607 1.185 N1 C1 #9 C2 40 37 37 0 122.396 121.633 0.763 0.013 1.045 N1 C1 #9 C6 40 37 37 0 121.806 121.633 0.173 0.001 1.045 C2 C1 #9 C6 37 37 37 0 115.755 119.977 -4.222 0.269 0.669 C1 C2 #10 C3 37 37 37 0 122.348 119.977 2.371 0.081 0.669 C1 C2 #10 H1 37 37 5 0 121.078 120.571 0.507 0.003 0.563 C3 C2 #10 H1 37 37 5 0 116.574 120.571 -3.997 0.203 0.563 C2 C3 #11 C4 37 37 37 0 120.492 119.977 0.515 0.004 0.669 C2 C3 #11 H2 37 37 5 0 118.881 120.571 -1.690 0.036 0.563 C4 C3 #11 H2 37 37 5 0 120.625 120.571 0.054 0.000 0.563 N2 C4 #12 C3 43 37 37 0 119.472 117.860 1.612 0.057 1.013 N2 C4 #12 C5 43 37 37 0 121.748 117.860 3.888 0.327 1.013 C3 C4 #12 C5 37 37 37 0 118.580 119.977 -1.397 0.029 0.669 C4 C5 #13 C6 37 37 37 0 120.353 119.977 0.376 0.002 0.669 C4 C5 #13 H3 37 37 5 0 121.235 120.571 0.664 0.005 0.563 C6 C5 #13 H3 37 37 5 0 118.411 120.571 -2.160 0.058 0.563 C1 C6 #14 C5 37 37 37 0 122.427 119.977 2.450 0.087 0.669 C1 C6 #14 H4 37 37 5 0 120.807 120.571 0.236 0.001 0.563 C5 C6 #14 H4 37 37 5 0 116.763 120.571 -3.808 0.184 0.563 N1 C7 #15 H5 40 1 5 0 111.109 109.870 1.239 0.024 0.719 N1 C7 #15 H6 40 1 5 0 111.209 109.870 1.339 0.028 0.719 N1 C7 #15 H7 40 1 5 0 111.323 109.870 1.453 0.033 0.719 H5 C7 #15 H6 5 1 5 0 109.670 108.836 0.834 0.008 0.516 H5 C7 #15 H7 5 1 5 0 107.443 108.836 -1.393 0.022 0.516 H6 C7 #15 H7 5 1 5 0 105.889 108.836 -2.947 0.100 0.516 N1 C8 #16 H8 40 1 5 0 111.072 109.870 1.202 0.023 0.719 N1 C8 #16 H9 40 1 5 0 111.275 109.870 1.405 0.031 0.719 N1 C8 #16 H10 40 1 5 0 111.083 109.870 1.213 0.023 0.719 H8 C8 #16 H9 5 1 5 0 109.719 108.836 0.883 0.009 0.516 H8 C8 #16 H10 5 1 5 0 107.697 108.836 -1.139 0.015 0.516 H9 C8 #16 H10 5 1 5 0 105.802 108.836 -3.034 0.106 0.516 S1 C9 #17 H11 18 1 5 0 110.381 106.855 3.526 0.176 0.663 S1 C9 #17 H12 18 1 5 0 109.510 106.855 2.655 0.101 0.663 S1 C9 #17 H13 18 1 5 0 107.315 106.855 0.460 0.003 0.663 H11 C9 #17 H12 5 1 5 0 111.412 108.836 2.576 0.074 0.516 H11 C9 #17 H13 5 1 5 0 109.064 108.836 0.228 0.001 0.516 H12 C9 #17 H13 5 1 5 0 109.058 108.836 0.222 0.001 0.516 S2 C10 #18 H14 18 1 5 0 110.741 106.855 3.886 0.214 0.663 S2 C10 #18 H15 18 1 5 0 107.437 106.855 0.582 0.005 0.663 S2 C10 #18 H16 18 1 5 0 108.956 106.855 2.101 0.063 0.663 H14 C10 #18 H15 5 1 5 0 108.690 108.836 -0.146 0.000 0.516 H14 C10 #18 H16 5 1 5 0 111.640 108.836 2.804 0.087 0.516 H15 C10 #18 H16 5 1 5 0 109.274 108.836 0.438 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 10.6594 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 118.601 -2.323 -0.001 0.003 0.404 O2 S1 #1 O1 32 18 32 0 118.601 -2.323 0.001 -0.002 0.404 O1 S1 #1 N2 32 18 43 0 109.041 0.493 -0.001 -0.001 0.384 N2 S1 #1 O1 43 18 32 0 109.041 0.493 -0.034 -0.012 0.281 O1 S1 #1 C9 32 18 1 0 107.601 0.535 -0.001 -0.001 0.390 C9 S1 #1 O1 1 18 32 0 107.601 0.535 0.013 -0.002 -0.091 O2 S1 #1 N2 32 18 43 0 109.236 0.688 0.001 0.001 0.384 N2 S1 #1 O2 43 18 32 0 109.236 0.688 -0.034 -0.016 0.281 O2 S1 #1 C9 32 18 1 0 107.342 0.276 0.001 0.000 0.390 C9 S1 #1 O2 1 18 32 0 107.342 0.276 0.013 -0.001 -0.091 N2 S1 #1 C9 43 18 1 0 104.025 6.011 -0.034 -0.308 0.607 C9 S1 #1 N2 1 18 43 0 104.025 6.011 0.013 -0.002 -0.008 O3 S2 #2 O4 32 18 32 0 119.301 -1.623 -0.001 0.002 0.404 O4 S2 #2 O3 32 18 32 0 119.301 -1.623 0.002 -0.003 0.404 O3 S2 #2 N2 32 18 43 0 109.117 0.569 -0.001 -0.001 0.384 N2 S2 #2 O3 43 18 32 0 109.117 0.569 -0.035 -0.014 0.281 O3 S2 #2 C10 32 18 1 0 109.150 2.084 -0.001 -0.003 0.390 C10 S2 #2 O3 1 18 32 0 109.150 2.084 0.011 -0.005 -0.091 O4 S2 #2 N2 32 18 43 0 109.048 0.500 0.002 0.001 0.384 N2 S2 #2 O4 43 18 32 0 109.048 0.500 -0.035 -0.012 0.281 O4 S2 #2 C10 32 18 1 0 105.653 -1.413 0.002 -0.003 0.390 C10 S2 #2 O4 1 18 32 0 105.653 -1.413 0.011 0.003 -0.091 N2 S2 #2 C10 43 18 1 0 103.377 5.363 -0.035 -0.290 0.607 C10 S2 #2 N2 1 18 43 0 103.377 5.363 0.011 -0.001 -0.008 C1 N1 #7 C7 37 40 1 0 118.397 11.048 0.002 0.025 0.590 C7 N1 #7 C1 1 40 37 0 118.397 11.048 0.018 0.075 0.153 C1 N1 #7 C8 37 40 1 0 119.285 11.936 0.002 0.027 0.590 C8 N1 #7 C1 1 40 37 0 119.285 11.936 0.016 0.075 0.153 C7 N1 #7 C8 1 40 1 0 115.315 1.612 0.018 0.021 0.300 C8 N1 #7 C7 1 40 1 0 115.315 1.612 0.016 0.020 0.300 S1 N2 #8 S2 18 43 18 0 120.184 -0.279 -0.034 0.012 0.500 S2 N2 #8 S1 18 43 18 0 120.184 -0.279 -0.035 0.012 0.500 S1 N2 #8 C4 18 43 37 0 116.666 4.534 -0.034 -0.191 0.500 C4 N2 #8 S1 37 43 18 0 116.666 4.534 0.009 0.031 0.300 S2 N2 #8 C4 18 43 37 0 117.050 4.918 -0.035 -0.219 0.500 C4 N2 #8 S2 37 43 18 0 117.050 4.918 0.009 0.034 0.300 N1 C1 #9 C2 40 37 37 0 122.396 0.763 0.002 0.003 0.901 C2 C1 #9 N1 37 37 40 0 122.396 0.763 0.032 0.026 0.429 N1 C1 #9 C6 40 37 37 0 121.806 0.173 0.002 0.001 0.901 C6 C1 #9 N1 37 37 40 0 121.806 0.173 0.032 0.006 0.429 C2 C1 #9 C6 37 37 37 0 115.755 -4.222 0.032 0.139 -0.411 C6 C1 #9 C2 37 37 37 0 115.755 -4.222 0.032 0.141 -0.411 C1 C2 #10 C3 37 37 37 0 122.348 2.371 0.032 -0.078 -0.411 C3 C2 #10 C1 37 37 37 0 122.348 2.371 0.029 -0.071 -0.411 C1 C2 #10 H1 37 37 5 0 121.078 0.507 0.032 0.010 0.250 H1 C2 #10 C1 5 37 37 0 121.078 0.507 0.002 0.001 0.279 C3 C2 #10 H1 37 37 5 0 116.574 -3.997 0.029 -0.073 0.250 H1 C2 #10 C3 5 37 37 0 116.574 -3.997 0.002 -0.005 0.279 C2 C3 #11 C4 37 37 37 0 120.492 0.515 0.029 -0.015 -0.411 C4 C3 #11 C2 37 37 37 0 120.492 0.515 0.018 -0.009 -0.411 C2 C3 #11 H2 37 37 5 0 118.881 -1.690 0.029 -0.031 0.250 H2 C3 #11 C2 5 37 37 0 118.881 -1.690 0.004 -0.004 0.279 C4 C3 #11 H2 37 37 5 0 120.625 0.054 0.018 0.001 0.250 H2 C3 #11 C4 5 37 37 0 120.625 0.054 0.004 0.000 0.279 N2 C4 #12 C3 43 37 37 0 119.472 1.612 0.009 0.011 0.300 C3 C4 #12 N2 37 37 43 0 119.472 1.612 0.018 0.022 0.300 N2 C4 #12 C5 43 37 37 0 121.748 3.888 0.009 0.027 0.300 C5 C4 #12 N2 37 37 43 0 121.748 3.888 0.020 0.059 0.300 C3 C4 #12 C5 37 37 37 0 118.580 -1.397 0.018 0.026 -0.411 C5 C4 #12 C3 37 37 37 0 118.580 -1.397 0.020 0.029 -0.411 C4 C5 #13 C6 37 37 37 0 120.353 0.376 0.020 -0.008 -0.411 C6 C5 #13 C4 37 37 37 0 120.353 0.376 0.029 -0.011 -0.411 C4 C5 #13 H3 37 37 5 0 121.235 0.664 0.020 0.008 0.250 H3 C5 #13 C4 5 37 37 0 121.235 0.664 0.003 0.002 0.279 C6 C5 #13 H3 37 37 5 0 118.411 -2.160 0.029 -0.039 0.250 H3 C5 #13 C6 5 37 37 0 118.411 -2.160 0.003 -0.005 0.279 C1 C6 #14 C5 37 37 37 0 122.427 2.450 0.032 -0.082 -0.411 C5 C6 #14 C1 37 37 37 0 122.427 2.450 0.029 -0.073 -0.411 C1 C6 #14 H4 37 37 5 0 120.807 0.236 0.032 0.005 0.250 H4 C6 #14 C1 5 37 37 0 120.807 0.236 0.002 0.000 0.279 C5 C6 #14 H4 37 37 5 0 116.763 -3.808 0.029 -0.069 0.250 H4 C6 #14 C5 5 37 37 0 116.763 -3.808 0.002 -0.006 0.279 N1 C7 #15 H5 40 1 5 0 111.109 1.239 0.018 0.018 0.335 H5 C7 #15 N1 5 1 40 0 111.109 1.239 0.003 0.000 0.023 N1 C7 #15 H6 40 1 5 0 111.209 1.339 0.018 0.020 0.335 H6 C7 #15 N1 5 1 40 0 111.209 1.339 0.002 0.000 0.023 N1 C7 #15 H7 40 1 5 0 111.323 1.453 0.018 0.022 0.335 H7 C7 #15 N1 5 1 40 0 111.323 1.453 0.003 0.000 0.023 H5 C7 #15 H6 5 1 5 0 109.670 0.834 0.003 0.001 0.115 H6 C7 #15 H5 5 1 5 0 109.670 0.834 0.002 0.001 0.115 H5 C7 #15 H7 5 1 5 0 107.443 -1.393 0.003 -0.001 0.115 H7 C7 #15 H5 5 1 5 0 107.443 -1.393 0.003 -0.001 0.115 H6 C7 #15 H7 5 1 5 0 105.889 -2.947 0.002 -0.002 0.115 H7 C7 #15 H6 5 1 5 0 105.889 -2.947 0.003 -0.003 0.115 N1 C8 #16 H8 40 1 5 0 111.072 1.202 0.016 0.016 0.335 H8 C8 #16 N1 5 1 40 0 111.072 1.202 0.002 0.000 0.023 N1 C8 #16 H9 40 1 5 0 111.275 1.405 0.016 0.019 0.335 H9 C8 #16 N1 5 1 40 0 111.275 1.405 0.002 0.000 0.023 N1 C8 #16 H10 40 1 5 0 111.083 1.213 0.016 0.017 0.335 H10 C8 #16 N1 5 1 40 0 111.083 1.213 0.003 0.000 0.023 H8 C8 #16 H9 5 1 5 0 109.719 0.883 0.002 0.001 0.115 H9 C8 #16 H8 5 1 5 0 109.719 0.883 0.002 0.001 0.115 H8 C8 #16 H10 5 1 5 0 107.697 -1.139 0.002 -0.001 0.115 H10 C8 #16 H8 5 1 5 0 107.697 -1.139 0.003 -0.001 0.115 H9 C8 #16 H10 5 1 5 0 105.802 -3.034 0.002 -0.002 0.115 H10 C8 #16 H9 5 1 5 0 105.802 -3.034 0.003 -0.003 0.115 S1 C9 #17 H11 18 1 5 0 110.381 3.526 0.013 0.024 0.218 H11 C9 #17 S1 5 1 18 0 110.381 3.526 -0.005 -0.005 0.121 S1 C9 #17 H12 18 1 5 0 109.510 2.655 0.013 0.018 0.218 H12 C9 #17 S1 5 1 18 0 109.510 2.655 -0.002 -0.002 0.121 S1 C9 #17 H13 18 1 5 0 107.315 0.460 0.013 0.003 0.218 H13 C9 #17 S1 5 1 18 0 107.315 0.460 0.000 0.000 0.121 H11 C9 #17 H12 5 1 5 0 111.412 2.576 -0.005 -0.003 0.115 H12 C9 #17 H11 5 1 5 0 111.412 2.576 -0.002 -0.002 0.115 H11 C9 #17 H13 5 1 5 0 109.064 0.228 -0.005 0.000 0.115 H13 C9 #17 H11 5 1 5 0 109.064 0.228 0.000 0.000 0.115 H12 C9 #17 H13 5 1 5 0 109.058 0.222 -0.002 0.000 0.115 H13 C9 #17 H12 5 1 5 0 109.058 0.222 0.000 0.000 0.115 S2 C10 #18 H14 18 1 5 0 110.741 3.886 0.011 0.023 0.218 H14 C10 #18 S2 5 1 18 0 110.741 3.886 -0.005 -0.006 0.121 S2 C10 #18 H15 18 1 5 0 107.437 0.582 0.011 0.003 0.218 H15 C10 #18 S2 5 1 18 0 107.437 0.582 0.000 0.000 0.121 S2 C10 #18 H16 18 1 5 0 108.956 2.101 0.011 0.012 0.218 H16 C10 #18 S2 5 1 18 0 108.956 2.101 -0.002 -0.001 0.121 H14 C10 #18 H15 5 1 5 0 108.690 -0.146 -0.005 0.000 0.115 H15 C10 #18 H14 5 1 5 0 108.690 -0.146 0.000 0.000 0.115 H14 C10 #18 H16 5 1 5 0 111.640 2.804 -0.005 -0.004 0.115 H16 C10 #18 H14 5 1 5 0 111.640 2.804 -0.002 -0.001 0.115 H15 C10 #18 H16 5 1 5 0 109.274 0.438 0.000 0.000 0.115 H16 C10 #18 H15 5 1 5 0 109.274 0.438 -0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6466 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C7 C8 #16 37 40 1 1 26.381 -0.076 -0.005 C1 N1 C8 C7 #15 37 40 1 1 -26.624 -0.078 -0.005 C7 N1 C8 C1 #9 1 40 1 37 25.619 -0.072 -0.005 S1 N2 S2 C4 #12 18 43 18 37 -25.030 0.000 0.000 S1 N2 C4 S2 #2 18 43 37 18 24.159 0.000 0.000 S2 N2 C4 S1 #1 18 43 37 18 -24.246 0.000 0.000 N1 C1 C2 C6 #14 40 37 37 37 -2.110 0.004 0.046 N1 C1 C6 C2 #10 40 37 37 37 2.097 0.004 0.046 C2 C1 C6 N1 #7 37 37 37 40 -1.978 0.004 0.046 C1 C2 C3 H1 #19 37 37 37 5 0.085 0.000 0.015 C1 C2 H1 C3 #11 37 37 5 37 -0.084 0.000 0.015 C3 C2 H1 C1 #9 37 37 5 37 0.080 0.000 0.015 C2 C3 C4 H2 #20 37 37 37 5 0.522 0.000 0.015 C2 C3 H2 C4 #12 37 37 5 37 -0.514 0.000 0.015 C4 C3 H2 C2 #10 37 37 5 37 0.523 0.000 0.015 N2 C4 C3 C5 #13 43 37 37 37 4.422 0.015 0.035 N2 C4 C5 C3 #11 43 37 37 37 -4.528 0.016 0.035 C3 C4 C5 N2 #8 37 37 37 43 4.384 0.015 0.035 C4 C5 C6 H3 #21 37 37 37 5 -0.399 0.000 0.015 C4 C5 H3 C6 #14 37 37 5 37 0.403 0.000 0.015 C6 C5 H3 C4 #12 37 37 5 37 -0.391 0.000 0.015 C1 C6 C5 H4 #22 37 37 37 5 -0.575 0.000 0.015 C1 C6 H4 C5 #13 37 37 5 37 0.565 0.000 0.015 C5 C6 H4 C1 #9 37 37 5 37 -0.544 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1668 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N2 #8 S2 #2 O3 18 43 18 32 0 44.941 0.052 0.000 0.000 0.350 S1 N2 #8 S2 #2 O4 18 43 18 32 0 176.825 0.002 0.000 0.000 0.350 S1 N2 #8 S2 #2 C10 18 43 18 1 0 -71.119 0.029 0.000 0.000 0.350 S1 N2 #8 C4 #12 C3 18 43 37 37 0 76.378 2.739 0.372 2.284 2.034 S1 N2 #8 C4 #12 C5 18 43 37 37 0 -98.420 3.845 0.372 2.284 2.034 S2 N2 #8 S1 #1 O1 18 43 18 32 0 34.761 0.132 0.000 0.000 0.350 S2 N2 #8 S1 #1 O2 18 43 18 32 0 165.817 0.046 0.000 0.000 0.350 S2 N2 #8 S1 #1 C9 18 43 18 1 0 -79.817 0.086 0.000 0.000 0.350 S2 N2 #8 C4 #12 C3 18 43 37 37 0 -130.979 3.236 0.372 2.284 2.034 S2 N2 #8 C4 #12 C5 18 43 37 37 0 54.223 1.844 0.372 2.284 2.034 O1 S1 #1 N2 #8 C4 32 18 43 37 0 -173.498 0.058 0.812 1.513 1.266 O1 S1 #1 C9 #17 H11 32 18 1 5 0 -54.016 0.392 0.000 0.585 0.388 O1 S1 #1 C9 #17 H12 32 18 1 5 0 -177.028 0.004 0.000 0.585 0.388 O1 S1 #1 C9 #17 H13 32 18 1 5 0 64.721 0.484 0.000 0.585 0.388 O2 S1 #1 N2 #8 C4 32 18 43 37 0 -42.442 1.644 0.812 1.513 1.266 O2 S1 #1 C9 #17 H11 32 18 1 5 0 177.287 0.003 0.000 0.585 0.388 O2 S1 #1 C9 #17 H12 32 18 1 5 0 54.274 0.394 0.000 0.585 0.388 O2 S1 #1 C9 #17 H13 32 18 1 5 0 -63.976 0.477 0.000 0.585 0.388 O3 S2 #2 N2 #8 C4 32 18 43 37 0 -106.696 2.796 0.812 1.513 1.266 O3 S2 #2 C10 #18 H14 32 18 1 5 0 -40.058 0.339 0.000 0.585 0.388 O3 S2 #2 C10 #18 H15 32 18 1 5 0 78.504 0.646 0.000 0.585 0.388 O3 S2 #2 C10 #18 H16 32 18 1 5 0 -163.220 0.119 0.000 0.585 0.388 O4 S2 #2 N2 #8 C4 32 18 43 37 0 25.189 1.838 0.812 1.513 1.266 O4 S2 #2 C10 #18 H14 32 18 1 5 0 -169.502 0.048 0.000 0.585 0.388 O4 S2 #2 C10 #18 H15 32 18 1 5 0 -50.940 0.374 0.000 0.585 0.388 O4 S2 #2 C10 #18 H16 32 18 1 5 0 67.336 0.512 0.000 0.585 0.388 N1 C1 #9 C2 #10 C3 40 37 37 37 0 179.276 0.001 0.000 7.000 0.000 N1 C1 #9 C2 #10 H1 40 37 37 5 0 -0.625 0.001 0.000 7.000 0.000 N1 C1 #9 C6 #14 C5 40 37 37 37 0 -179.011 0.002 0.000 7.000 0.000 N1 C1 #9 C6 #14 H4 40 37 37 5 0 0.320 0.000 0.000 7.000 0.000 N2 S1 #1 C9 #17 H11 43 18 1 5 0 61.581 -0.318 0.000 -0.412 0.121 N2 S1 #1 C9 #17 H12 43 18 1 5 0 -61.432 -0.318 0.000 -0.412 0.121 N2 S1 #1 C9 #17 H13 43 18 1 5 0 -179.682 0.000 0.000 -0.412 0.121 N2 S2 #2 C10 #18 H14 43 18 1 5 0 75.978 -0.368 0.000 -0.412 0.121 N2 S2 #2 C10 #18 H15 43 18 1 5 0 -165.460 -0.009 0.000 -0.412 0.121 N2 S2 #2 C10 #18 H16 43 18 1 5 0 -47.185 -0.209 0.000 -0.412 0.121 N2 C4 #12 C3 #11 C2 43 37 37 37 0 -176.686 0.023 0.000 7.000 0.000 N2 C4 #12 C3 #11 H2 43 37 37 5 0 2.708 0.016 0.000 7.000 0.000 N2 C4 #12 C5 #13 C6 43 37 37 37 0 176.837 0.021 0.000 7.000 0.000 N2 C4 #12 C5 #13 H3 43 37 37 5 0 -3.629 0.028 0.000 7.000 0.000 C1 N1 #7 C7 #15 H5 37 40 1 5 0 -55.976 0.004 0.000 0.000 0.329 C1 N1 #7 C7 #15 H6 37 40 1 5 0 66.493 0.009 0.000 0.000 0.329 C1 N1 #7 C7 #15 H7 37 40 1 5 0 -175.686 0.004 0.000 0.000 0.329 C1 N1 #7 C8 #16 H8 37 40 1 5 0 63.253 0.002 0.000 0.000 0.329 C1 N1 #7 C8 #16 H9 37 40 1 5 0 -59.299 0.000 0.000 0.000 0.329 C1 N1 #7 C8 #16 H10 37 40 1 5 0 -176.900 0.002 0.000 0.000 0.329 C1 C2 #10 C3 #11 C4 37 37 37 37 0 -0.120 0.000 0.000 7.000 0.000 C1 C2 #10 C3 #11 H2 37 37 37 5 0 -179.524 0.000 0.000 7.000 0.000 C1 C6 #14 C5 #13 C4 37 37 37 37 0 -0.445 0.000 0.000 7.000 0.000 C1 C6 #14 C5 #13 H3 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000 C2 C1 #9 N1 #7 C7 37 37 40 1 0 158.852 0.667 0.000 4.336 0.370 C2 C1 #9 N1 #7 C8 37 37 40 1 0 9.479 0.465 0.000 4.336 0.370 C2 C1 #9 C6 #14 C5 37 37 37 37 0 -1.338 0.004 0.000 7.000 0.000 C2 C1 #9 C6 #14 H4 37 37 37 5 0 177.992 0.009 0.000 7.000 0.000 C2 C3 #11 C4 #12 C5 37 37 37 37 0 -1.723 0.006 0.000 7.000 0.000 C3 C2 #10 C1 #9 C6 37 37 37 37 0 1.619 0.006 0.000 7.000 0.000 C3 C4 #12 C5 #13 C6 37 37 37 37 0 1.994 0.008 0.000 7.000 0.000 C3 C4 #12 C5 #13 H3 37 37 37 5 0 -178.472 0.005 0.000 7.000 0.000 C4 N2 #8 S1 #1 C9 37 43 18 1 0 71.924 -0.636 0.823 -1.220 -0.770 C4 N2 #8 S2 #2 C10 37 43 18 1 0 137.245 -1.076 0.823 -1.220 -0.770 C4 C3 #11 C2 #10 H1 37 37 37 5 0 179.785 0.000 0.000 7.000 0.000 C4 C5 #13 C6 #14 H4 37 37 37 5 0 -179.801 0.000 0.000 7.000 0.000 C5 C4 #12 C3 #11 H2 37 37 37 5 0 177.671 0.012 0.000 7.000 0.000 C6 C1 #9 N1 #7 C7 37 37 40 1 0 -23.631 0.942 0.000 4.336 0.370 C6 C1 #9 N1 #7 C8 37 37 40 1 0 -173.004 0.077 0.000 4.336 0.370 C6 C1 #9 C2 #10 H1 37 37 37 5 0 -178.282 0.006 0.000 7.000 0.000 C7 N1 #7 C8 #16 H8 1 40 1 5 0 -87.029 0.106 0.000 0.000 0.250 C7 N1 #7 C8 #16 H9 1 40 1 5 0 150.420 0.122 0.000 0.000 0.250 C7 N1 #7 C8 #16 H10 1 40 1 5 0 32.818 0.107 0.000 0.000 0.250 C8 N1 #7 C7 #15 H5 1 40 1 5 0 94.583 0.155 0.000 0.000 0.250 C8 N1 #7 C7 #15 H6 1 40 1 5 0 -142.948 0.170 0.000 0.000 0.250 C8 N1 #7 C7 #15 H7 1 40 1 5 0 -25.127 0.157 0.000 0.000 0.250 H1 C2 #10 C3 #11 H2 5 37 37 5 0 0.381 0.000 0.000 7.000 0.000 H3 C5 #13 C6 #14 H4 5 37 37 5 0 0.653 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 22.3451 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -105.323 32.474 74.913 -42.439 -159.992 22.194 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 S2 #2 3.108 0.624 1.677 -1.053 -68.320 3.830 0.136 O2 #4 S2 #2 4.098 -0.118 0.056 -0.174 -52.012 3.830 0.136 O3 #5 S1 #1 3.181 0.388 1.295 -0.907 -66.785 3.830 0.136 O3 #5 O1 #3 3.204 0.009 0.347 -0.338 43.120 3.620 0.076 O4 #6 S1 #1 4.111 -0.116 0.054 -0.170 -51.847 3.830 0.136 C1 #9 N2 #8 4.297 -0.061 0.032 -0.093 -3.629 4.055 0.068 C2 #10 S1 #1 4.580 -0.097 0.032 -0.129 -14.337 4.100 0.133 C2 #10 S2 #2 4.969 -0.065 0.011 -0.075 -13.227 4.100 0.133 C2 #10 O2 #4 4.124 -0.060 0.038 -0.098 7.757 3.955 0.064 C2 #10 N2 #8 3.734 -0.042 0.191 -0.232 4.689 4.055 0.068 C3 #11 S1 #1 3.334 0.589 1.611 -1.021 -14.712 4.100 0.133 C3 #11 S2 #2 3.792 -0.088 0.357 -0.444 -12.961 4.100 0.133 C3 #11 O1 #3 4.539 -0.041 0.011 -0.052 7.055 3.955 0.064 C3 #11 O2 #4 3.037 0.727 1.440 -0.713 10.488 3.955 0.064 C3 #11 O4 #6 3.846 -0.063 0.092 -0.154 8.310 3.955 0.064 C3 #11 N1 #7 3.748 -0.044 0.182 -0.227 8.244 4.055 0.068 C4 #12 O1 #3 3.851 -0.063 0.090 -0.153 -8.259 3.955 0.064 C4 #12 O2 #4 2.961 1.028 1.867 -0.839 -10.700 3.955 0.064 C4 #12 O3 #5 3.517 0.000 0.276 -0.276 -9.030 3.955 0.064 C4 #12 O4 #6 2.863 1.561 2.602 -1.041 -11.061 3.955 0.064 C4 #12 N1 #7 4.261 -0.062 0.036 -0.098 -12.849 4.055 0.068 C4 #12 C1 #9 2.861 3.134 4.729 -1.595 1.702 4.193 0.068 C5 #13 S1 #1 3.566 0.086 0.748 -0.662 -13.771 4.100 0.133 C5 #13 S2 #2 3.187 1.258 2.623 -1.365 -15.380 4.100 0.133 C5 #13 O2 #4 3.988 -0.064 0.058 -0.122 8.018 3.955 0.064 C5 #13 O3 #5 3.667 -0.044 0.167 -0.211 8.711 3.955 0.064 C5 #13 O4 #6 3.122 0.479 1.077 -0.597 10.208 3.955 0.064 C5 #13 N1 #7 3.744 -0.044 0.185 -0.228 8.253 4.055 0.068 C5 #13 C2 #10 2.771 4.304 6.260 -1.956 1.987 4.193 0.068 C6 #14 S1 #1 4.752 -0.082 0.019 -0.101 -13.826 4.100 0.133 C6 #14 S2 #2 4.526 -0.103 0.037 -0.139 -14.509 4.100 0.133 C6 #14 O4 #6 4.211 -0.057 0.029 -0.085 7.599 3.955 0.064 C6 #14 N2 #8 3.753 -0.045 0.179 -0.225 4.666 4.055 0.068 C6 #14 C3 #11 2.769 4.330 6.294 -1.964 1.988 4.193 0.068 C7 #15 C2 #10 3.746 -0.039 0.191 -0.230 -3.632 4.075 0.067 C7 #15 C5 #13 4.273 -0.061 0.036 -0.097 -4.253 4.075 0.067 C7 #15 C6 #14 2.883 2.090 3.333 -1.243 -4.701 4.075 0.067 C8 #16 C2 #10 2.877 2.146 3.408 -1.262 -4.712 4.075 0.067 C8 #16 C3 #11 4.277 -0.061 0.036 -0.097 -4.249 4.075 0.067 C8 #16 C6 #14 3.773 -0.045 0.175 -0.220 -3.607 4.075 0.067 C9 #17 S2 #2 3.594 -0.050 0.464 -0.514 9.584 3.968 0.135 C9 #17 O3 #5 3.199 0.137 0.556 -0.420 -6.990 3.795 0.069 C9 #17 C3 #11 4.249 -0.062 0.039 -0.101 -1.219 4.075 0.067 C9 #17 C4 #12 3.294 0.329 0.858 -0.530 1.559 4.075 0.067 C9 #17 C5 #13 3.530 0.051 0.390 -0.338 -1.464 4.075 0.067 C9 #17 C6 #14 4.638 -0.045 0.012 -0.057 -1.118 4.075 0.067 C10 #18 S1 #1 3.474 0.057 0.697 -0.640 9.910 3.968 0.135 C10 #18 O1 #3 3.004 0.489 1.118 -0.629 -7.435 3.795 0.069 C10 #18 C3 #11 4.696 -0.042 0.010 -0.052 -1.104 4.075 0.067 C10 #18 C4 #12 3.926 -0.063 0.107 -0.170 1.311 4.075 0.067 H1 #19 N1 #7 2.728 0.350 0.685 -0.336 -11.273 3.563 0.030 H1 #19 C4 #12 3.383 -0.002 0.102 -0.104 2.166 3.793 0.025 H1 #19 C5 #13 3.855 -0.024 0.020 -0.044 -1.913 3.793 0.025 H1 #19 C6 #14 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H1 #19 C8 #16 2.555 0.849 1.362 -0.513 7.057 3.599 0.028 H2 #20 S1 #1 3.307 -0.022 0.182 -0.204 19.775 3.643 0.054 H2 #20 S2 #2 4.058 -0.040 0.013 -0.053 16.162 3.643 0.054 H2 #20 O2 #4 2.786 0.108 0.344 -0.237 -11.418 3.368 0.034 H2 #20 N2 #8 2.672 0.464 0.847 -0.383 -6.519 3.563 0.030 H2 #20 C1 #9 3.430 -0.008 0.086 -0.095 1.074 3.793 0.025 H2 #20 C5 #13 3.390 -0.003 0.100 -0.102 -1.629 3.793 0.025 H2 #20 C6 #14 3.856 -0.024 0.020 -0.044 -1.913 3.793 0.025 H2 #20 H1 #19 2.414 0.096 0.262 -0.166 2.274 2.970 0.022 H3 #21 S1 #1 3.730 -0.053 0.040 -0.093 17.564 3.643 0.054 H3 #21 S2 #2 2.986 0.204 0.599 -0.394 21.864 3.643 0.054 H3 #21 O3 #5 3.062 -0.015 0.113 -0.128 -10.402 3.368 0.034 H3 #21 O4 #6 3.008 -0.003 0.141 -0.144 -10.588 3.368 0.034 H3 #21 N2 #8 2.731 0.345 0.678 -0.333 -6.382 3.563 0.030 H3 #21 C1 #9 3.427 -0.008 0.087 -0.095 1.074 3.793 0.025 H3 #21 C2 #10 3.857 -0.024 0.020 -0.044 -1.912 3.793 0.025 H3 #21 C3 #11 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H3 #21 C9 #17 3.327 -0.018 0.075 -0.094 1.552 3.599 0.028 H4 #22 N1 #7 2.712 0.379 0.727 -0.348 -11.336 3.563 0.030 H4 #22 C2 #10 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H4 #22 C3 #11 3.854 -0.024 0.020 -0.044 -1.914 3.793 0.025 H4 #22 C4 #12 3.385 -0.002 0.101 -0.103 2.164 3.793 0.025 H4 #22 C7 #15 2.585 0.743 1.220 -0.476 6.977 3.599 0.028 H4 #22 H3 #21 2.409 0.100 0.268 -0.168 2.279 2.970 0.022 H5 #23 C1 #9 2.743 0.603 1.003 -0.400 0.000 3.793 0.025 H5 #23 C2 #10 3.959 -0.023 0.014 -0.037 0.000 3.793 0.025 H5 #23 C6 #14 2.962 0.216 0.460 -0.244 0.000 3.793 0.025 H5 #23 C8 #16 3.029 0.058 0.230 -0.172 0.000 3.599 0.028 H5 #23 H4 #22 2.648 -0.001 0.090 -0.091 0.000 2.970 0.022 H6 #24 C1 #9 2.817 0.435 0.773 -0.337 0.000 3.793 0.025 H6 #24 C6 #14 2.804 0.461 0.808 -0.347 0.000 3.793 0.025 H6 #24 C8 #16 3.334 -0.019 0.073 -0.092 0.000 3.599 0.028 H6 #24 H4 #22 2.174 0.457 0.782 -0.325 0.000 2.970 0.022 H7 #25 C1 #9 3.384 -0.002 0.101 -0.103 0.000 3.793 0.025 H7 #25 C6 #14 3.961 -0.023 0.014 -0.037 0.000 3.793 0.025 H7 #25 C8 #16 2.556 0.846 1.359 -0.512 0.000 3.599 0.028 H8 #26 C1 #9 2.805 0.459 0.805 -0.346 0.000 3.793 0.025 H8 #26 C2 #10 2.959 0.220 0.466 -0.246 0.000 3.793 0.025 H8 #26 C7 #15 2.969 0.093 0.289 -0.196 0.000 3.599 0.028 H8 #26 H1 #19 2.529 0.032 0.155 -0.123 0.000 2.970 0.022 H8 #26 H7 #25 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022 H9 #27 C1 #9 2.781 0.510 0.876 -0.366 0.000 3.793 0.025 H9 #27 C2 #10 2.787 0.498 0.859 -0.361 0.000 3.793 0.025 H9 #27 C7 #15 3.364 -0.022 0.066 -0.087 0.000 3.599 0.028 H9 #27 H1 #19 2.203 0.387 0.685 -0.298 0.000 2.970 0.022 H10 #28 C1 #9 3.389 -0.003 0.100 -0.102 0.000 3.793 0.025 H10 #28 C2 #10 3.954 -0.023 0.014 -0.037 0.000 3.793 0.025 H10 #28 C7 #15 2.585 0.743 1.219 -0.476 0.000 3.599 0.028 H10 #28 H7 #25 2.192 0.414 0.722 -0.308 0.000 2.970 0.022 H11 #29 S2 #2 3.277 -0.013 0.203 -0.216 0.000 3.643 0.054 H11 #29 O1 #3 2.839 0.068 0.277 -0.209 0.000 3.368 0.034 H11 #29 O2 #4 3.539 -0.032 0.018 -0.050 0.000 3.368 0.034 H11 #29 O3 #5 2.480 0.677 1.176 -0.499 0.000 3.368 0.034 H11 #29 N2 #8 2.952 0.090 0.292 -0.202 0.000 3.563 0.030 H11 #29 C4 #12 3.665 -0.024 0.038 -0.061 0.000 3.793 0.025 H11 #29 C5 #13 3.709 -0.024 0.033 -0.057 0.000 3.793 0.025 H12 #30 S2 #2 3.972 -0.044 0.018 -0.061 0.000 3.643 0.054 H12 #30 O1 #3 3.534 -0.032 0.018 -0.050 0.000 3.368 0.034 H12 #30 O2 #4 2.824 0.078 0.295 -0.217 0.000 3.368 0.034 H12 #30 N2 #8 2.938 0.099 0.307 -0.208 0.000 3.563 0.030 H12 #30 C3 #11 3.877 -0.024 0.019 -0.043 0.000 3.793 0.025 H12 #30 C4 #12 2.993 0.184 0.413 -0.229 0.000 3.793 0.025 H12 #30 C5 #13 2.939 0.244 0.501 -0.257 0.000 3.793 0.025 H12 #30 C6 #14 3.831 -0.024 0.022 -0.046 0.000 3.793 0.025 H12 #30 H3 #21 2.832 -0.019 0.039 -0.059 0.000 2.970 0.022 H13 #31 O1 #3 2.874 0.048 0.241 -0.193 0.000 3.368 0.034 H13 #31 O2 #4 2.864 0.053 0.251 -0.198 0.000 3.368 0.034 H13 #31 N2 #8 3.669 -0.029 0.020 -0.049 0.000 3.563 0.030 H14 #32 S1 #1 3.279 -0.014 0.201 -0.215 0.000 3.643 0.054 H14 #32 O1 #3 2.388 1.058 1.694 -0.636 0.000 3.368 0.034 H14 #32 O3 #5 2.786 0.107 0.343 -0.236 0.000 3.368 0.034 H14 #32 O4 #6 3.513 -0.032 0.020 -0.052 0.000 3.368 0.034 H14 #32 N2 #8 3.069 0.030 0.187 -0.157 0.000 3.563 0.030 H15 #33 O3 #5 3.013 -0.005 0.138 -0.142 0.000 3.368 0.034 H15 #33 O4 #6 2.732 0.159 0.427 -0.268 0.000 3.368 0.034 H15 #33 N2 #8 3.643 -0.029 0.022 -0.051 0.000 3.563 0.030 H16 #34 S1 #1 3.619 -0.054 0.059 -0.113 0.000 3.643 0.054 H16 #34 O1 #3 3.299 -0.034 0.045 -0.079 0.000 3.368 0.034 H16 #34 O3 #5 3.531 -0.032 0.019 -0.051 0.000 3.368 0.034 H16 #34 O4 #6 2.882 0.043 0.233 -0.190 0.000 3.368 0.034 H16 #34 N2 #8 2.794 0.245 0.532 -0.287 0.000 3.563 0.030 H16 #34 C4 #12 3.836 -0.024 0.021 -0.046 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-HYDROXYINDOLE-3-ACETIC ACID 981051417 New Structure Name/Conformational Index: JEYBUK RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL C1 #2 C5A C2 #3 C5B C3 #4 CB C4 #5 CB O1 #6 OC=C C5 #7 CB C6 #8 CB C7 #9 C5A C8 #10 C5B C9 #11 CR C10 #12 COO O2 #13 O=CO O3 #14 OC=O H1 #15 HPYL H2 #16 HC H3 #17 HC H4 #18 HOCC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 C1 #2 63 C2 #3 64 C3 #4 37 C4 #5 37 O1 #6 6 C5 #7 37 C6 #8 37 C7 #9 63 C8 #10 64 C9 #11 1 C10 #12 3 O2 #13 7 O3 #14 6 H1 #15 23 H2 #16 5 H3 #17 5 H4 #18 29 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 O1 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 O2 #13 0.000 O3 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.033 C1 #2 -0.302 C2 #3 -0.181 C3 #4 -0.150 C4 #5 0.083 O1 #6 -0.532 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.152 C8 #10 0.000 C9 #11 0.242 C10 #12 0.659 O2 #13 -0.570 O3 #14 -0.650 H1 #15 0.270 H2 #16 0.150 H3 #17 0.150 H4 #18 0.450 H5 #19 0.150 H6 #20 0.150 H7 #21 0.000 H8 #22 0.000 H9 #23 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 2.50216 Bond Stretching 1.98488 Angle Bending 4.54862 Out-of-Plane Bending 0.00214 Stretch-Bend -0.61660 Bond Torsion Rotatable Bonds 0.00473 Ring Bonds 0.01200 Total Torsion 0.01673 Nonbonded vdW Repulsion 35.32613 vdW Attraction -19.60533 Net vdW 15.72080 Electrostatic -19.15441 RMS gradient = 3.88E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 39 63 0 1.369 1.364 0.005 0.010 6.301 N1 #1 C7 #9 39 63 0 1.375 1.364 0.011 0.052 6.301 N1 #1 H1 #15 39 23 0 1.010 1.012 -0.002 0.001 7.112 C1 #2 C2 #3 63 64 0 1.382 1.377 0.005 0.014 7.118 C1 #2 H2 #16 63 5 0 1.082 1.080 0.002 0.002 5.531 C2 #3 C8 #10 64 64 0 1.434 1.418 0.016 0.078 4.313 C2 #3 C9 #11 64 1 0 1.496 1.469 0.027 0.225 4.518 C3 #4 C4 #5 37 37 0 1.397 1.374 0.023 0.204 5.573 C3 #4 C8 #10 37 64 0 1.412 1.379 0.033 0.446 6.161 C3 #4 H3 #17 37 5 0 1.084 1.084 0.000 0.000 5.306 C4 #5 O1 #6 37 6 0 1.366 1.376 -0.010 0.040 5.614 C4 #5 C5 #7 37 37 0 1.388 1.374 0.014 0.079 5.573 O1 #6 H4 #18 6 29 0 0.971 0.973 -0.002 0.003 7.839 C5 #7 C6 #8 37 37 0 1.397 1.374 0.023 0.205 5.573 C5 #7 H5 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #8 C7 #9 37 63 0 1.400 1.372 0.028 0.334 6.095 C6 #8 H6 #20 37 5 0 1.085 1.084 0.001 0.000 5.306 C7 #9 C8 #10 63 64 0 1.396 1.377 0.019 0.173 7.118 C9 #11 C10 #12 1 3 0 1.511 1.492 0.019 0.100 4.190 C9 #11 H7 #21 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #11 H8 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #12 O2 #13 3 7 0 1.219 1.222 -0.003 0.009 12.950 C10 #12 O3 #14 3 6 0 1.353 1.355 -0.002 0.001 5.801 O3 #14 H9 #23 6 24 0 0.981 0.981 0.000 0.000 7.403 TOTAL BOND STRAIN ENERGY = 1.9849 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C7 63 39 63 0 110.280 109.599 0.681 0.012 1.152 C1 N1 #1 H1 63 39 23 0 125.280 127.770 -2.490 0.076 0.551 C7 N1 #1 H1 63 39 23 0 124.440 127.770 -3.330 0.137 0.551 N1 C1 #2 C2 39 63 64 0 108.373 107.255 1.118 0.022 0.813 N1 C1 #2 H2 39 63 5 0 120.409 121.127 -0.718 0.007 0.617 C2 C1 #2 H2 64 63 5 0 131.217 131.721 -0.504 0.003 0.577 C1 C2 #3 C8 63 64 64 0 106.784 108.239 -1.455 0.041 0.866 C1 C2 #3 C9 63 64 1 0 126.378 128.041 -1.663 0.048 0.776 C8 C2 #3 C9 64 64 1 0 126.831 128.061 -1.230 0.026 0.766 C4 C3 #4 C8 37 37 64 0 118.811 112.567 6.244 0.346 0.423 C4 C3 #4 H3 37 37 5 0 121.269 120.571 0.698 0.006 0.563 C8 C3 #4 H3 64 37 5 0 119.919 121.446 -1.527 0.027 0.523 C3 C4 #5 O1 37 37 6 0 120.955 116.495 4.460 0.409 0.968 C3 C4 #5 C5 37 37 37 0 121.596 119.977 1.619 0.038 0.669 O1 C4 #5 C5 6 37 37 0 117.449 116.495 0.954 0.019 0.968 C4 O1 #6 H4 37 6 29 0 108.352 105.409 2.943 0.135 0.726 C4 C5 #7 C6 37 37 37 0 120.605 119.977 0.628 0.006 0.669 C4 C5 #7 H5 37 37 5 0 119.642 120.571 -0.929 0.011 0.563 C6 C5 #7 H5 37 37 5 0 119.753 120.571 -0.818 0.008 0.563 C5 C6 #8 C7 37 37 63 0 117.554 111.243 6.311 0.399 0.478 C5 C6 #8 H6 37 37 5 0 120.753 120.571 0.182 0.000 0.563 C7 C6 #8 H6 63 37 5 0 121.693 121.238 0.455 0.003 0.702 N1 C7 #9 C6 39 63 37 0 129.977 132.046 -2.069 0.096 1.011 N1 C7 #9 C8 39 63 64 0 107.137 107.255 -0.118 0.000 0.813 C6 C7 #9 C8 37 63 64 0 122.886 122.881 0.005 0.000 0.679 C2 C8 #10 C3 64 64 37 0 134.031 136.087 -2.056 0.080 0.854 C2 C8 #10 C7 64 64 63 0 107.421 108.239 -0.818 0.013 0.866 C3 C8 #10 C7 37 64 63 0 118.548 117.966 0.582 0.007 0.906 C2 C9 #11 C10 64 1 3 0 113.406 109.186 4.220 0.389 1.028 C2 C9 #11 H7 64 1 5 0 109.653 110.457 -0.804 0.009 0.622 C2 C9 #11 H8 64 1 5 0 109.213 110.457 -1.244 0.021 0.622 C10 C9 #11 H7 3 1 5 0 107.919 108.385 -0.466 0.003 0.650 C10 C9 #11 H8 3 1 5 0 108.287 108.385 -0.098 0.000 0.650 H7 C9 #11 H8 5 1 5 0 108.228 108.836 -0.608 0.004 0.516 C9 C10 #12 O2 1 3 7 0 129.025 124.410 4.615 0.424 0.938 C9 C10 #12 O3 1 3 6 0 111.550 109.716 1.834 0.076 1.043 O2 C10 #12 O3 7 3 6 0 119.425 124.425 -5.000 0.655 1.155 C10 O3 #14 H9 3 6 24 0 103.390 111.948 -8.558 0.992 0.583 TOTAL ANGLE STRAIN ENERGY = 4.5486 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C7 63 39 63 0 110.280 0.681 0.005 0.004 0.469 C7 N1 #1 C1 63 39 63 0 110.280 0.681 0.011 0.009 0.469 C1 N1 #1 H1 63 39 23 0 125.280 -2.490 0.005 -0.012 0.422 H1 N1 #1 C1 23 39 63 0 125.280 -2.490 -0.002 -0.001 -0.131 C7 N1 #1 H1 63 39 23 0 124.440 -3.330 0.011 -0.038 0.422 H1 N1 #1 C7 23 39 63 0 124.440 -3.330 -0.002 -0.002 -0.131 N1 C1 #2 C2 39 63 64 0 108.373 1.118 0.005 0.006 0.422 C2 C1 #2 N1 64 63 39 0 108.373 1.118 0.005 0.006 0.409 N1 C1 #2 H2 39 63 5 0 120.409 -0.718 0.005 -0.006 0.654 H2 C1 #2 N1 5 63 39 0 120.409 -0.718 0.002 0.000 0.009 C2 C1 #2 H2 64 63 5 0 131.217 -0.504 0.005 -0.002 0.370 H2 C1 #2 C2 5 63 64 0 131.217 -0.504 0.002 0.000 0.055 C1 C2 #3 C8 63 64 64 0 106.784 -1.455 0.005 -0.004 0.206 C8 C2 #3 C1 64 64 63 0 106.784 -1.455 0.016 -0.002 0.030 C1 C2 #3 C9 63 64 1 0 126.378 -1.663 0.005 -0.007 0.300 C9 C2 #3 C1 1 64 63 0 126.378 -1.663 0.027 -0.034 0.300 C8 C2 #3 C9 64 64 1 0 126.831 -1.230 0.016 -0.015 0.300 C9 C2 #3 C8 1 64 64 0 126.831 -1.230 0.027 -0.025 0.300 C4 C3 #4 C8 37 37 64 0 118.811 6.244 0.023 -0.083 -0.229 C8 C3 #4 C4 64 37 37 0 118.811 6.244 0.033 -0.118 -0.229 C4 C3 #4 H3 37 37 5 0 121.269 0.698 0.023 0.010 0.250 H3 C3 #4 C4 5 37 37 0 121.269 0.698 0.000 0.000 0.279 C8 C3 #4 H3 64 37 5 0 119.919 -1.527 0.033 -0.046 0.364 H3 C3 #4 C8 5 37 64 0 119.919 -1.527 0.000 0.000 0.167 C3 C4 #5 O1 37 37 6 0 120.955 4.460 0.023 0.088 0.339 O1 C4 #5 C3 6 37 37 0 120.955 4.460 -0.010 -0.092 0.830 C3 C4 #5 C5 37 37 37 0 121.596 1.619 0.023 -0.039 -0.411 C5 C4 #5 C3 37 37 37 0 121.596 1.619 0.014 -0.024 -0.411 O1 C4 #5 C5 6 37 37 0 117.449 0.954 -0.010 -0.020 0.830 C5 C4 #5 O1 37 37 6 0 117.449 0.954 0.014 0.012 0.339 C4 O1 #6 H4 37 6 29 0 108.352 2.943 -0.010 -0.018 0.241 H4 O1 #6 C4 29 6 37 0 108.352 2.943 -0.002 -0.002 0.130 C4 C5 #7 C6 37 37 37 0 120.605 0.628 0.014 -0.009 -0.411 C6 C5 #7 C4 37 37 37 0 120.605 0.628 0.023 -0.015 -0.411 C4 C5 #7 H5 37 37 5 0 119.642 -0.929 0.014 -0.008 0.250 H5 C5 #7 C4 5 37 37 0 119.642 -0.929 0.003 -0.002 0.279 C6 C5 #7 H5 37 37 5 0 119.753 -0.818 0.023 -0.012 0.250 H5 C5 #7 C6 5 37 37 0 119.753 -0.818 0.003 -0.002 0.279 C5 C6 #8 C7 37 37 63 0 117.554 6.311 0.023 -0.063 -0.173 C7 C6 #8 C5 63 37 37 0 117.554 6.311 0.028 -0.097 -0.215 C5 C6 #8 H6 37 37 5 0 120.753 0.182 0.023 0.003 0.250 H6 C6 #8 C5 5 37 37 0 120.753 0.182 0.001 0.000 0.279 C7 C6 #8 H6 63 37 5 0 121.693 0.455 0.028 0.014 0.434 H6 C6 #8 C7 5 37 63 0 121.693 0.455 0.001 0.000 0.216 N1 C7 #9 C6 39 63 37 0 129.977 -2.069 0.011 -0.029 0.523 C6 C7 #9 N1 37 63 39 0 129.977 -2.069 0.028 -0.026 0.178 N1 C7 #9 C8 39 63 64 0 107.137 -0.118 0.011 -0.001 0.422 C8 C7 #9 N1 64 63 39 0 107.137 -0.118 0.019 -0.002 0.409 C6 C7 #9 C8 37 63 64 0 122.886 0.005 0.028 0.000 -0.045 C8 C7 #9 C6 64 63 37 0 122.886 0.005 0.019 0.000 0.497 C2 C8 #10 C3 64 64 37 0 134.031 -2.056 0.016 -0.031 0.377 C3 C8 #10 C2 37 64 64 0 134.031 -2.056 0.033 -0.047 0.277 C2 C8 #10 C7 64 64 63 0 107.421 -0.818 0.016 -0.001 0.030 C7 C8 #10 C2 63 64 64 0 107.421 -0.818 0.019 -0.008 0.206 C3 C8 #10 C7 37 64 63 0 118.548 0.582 0.033 0.003 0.059 C7 C8 #10 C3 63 64 37 0 118.548 0.582 0.019 0.008 0.299 C2 C9 #11 C10 64 1 3 0 113.406 4.220 0.027 0.086 0.300 C10 C9 #11 C2 3 1 64 0 113.406 4.220 0.019 0.059 0.300 C2 C9 #11 H7 64 1 5 0 109.653 -0.804 0.027 -0.016 0.300 H7 C9 #11 C2 5 1 64 0 109.653 -0.804 0.003 -0.001 0.100 C2 C9 #11 H8 64 1 5 0 109.213 -1.244 0.027 -0.025 0.300 H8 C9 #11 C2 5 1 64 0 109.213 -1.244 0.003 -0.001 0.100 C10 C9 #11 H7 3 1 5 0 107.919 -0.466 0.019 -0.003 0.157 H7 C9 #11 C10 5 1 3 0 107.919 -0.466 0.003 0.000 0.115 C10 C9 #11 H8 3 1 5 0 108.287 -0.098 0.019 -0.001 0.157 H8 C9 #11 C10 5 1 3 0 108.287 -0.098 0.003 0.000 0.115 H7 C9 #11 H8 5 1 5 0 108.228 -0.608 0.003 -0.001 0.115 H8 C9 #11 H7 5 1 5 0 108.228 -0.608 0.003 -0.001 0.115 C9 C10 #12 O2 1 3 7 0 129.025 4.615 0.019 0.033 0.154 O2 C10 #12 C9 7 3 1 0 129.025 4.615 -0.003 -0.031 0.856 C9 C10 #12 O3 1 3 6 0 111.550 1.834 0.019 0.029 0.338 O3 C10 #12 C9 6 3 1 0 111.550 1.834 -0.002 -0.006 0.732 O2 C10 #12 O3 7 3 6 0 119.425 -5.000 -0.003 0.022 0.578 O3 C10 #12 O2 6 3 7 0 119.425 -5.000 -0.002 0.011 0.494 C10 O3 #14 H9 3 6 24 0 103.390 -8.558 -0.002 0.009 0.215 H9 O3 #14 C10 24 6 3 0 103.390 -8.558 0.000 0.000 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6166 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C7 H1 #15 63 39 63 23 0.132 0.000 -0.014 C1 N1 H1 C7 #9 63 39 23 63 -0.151 0.000 -0.014 C7 N1 H1 C1 #2 63 39 23 63 0.150 0.000 -0.014 N1 C1 C2 H2 #16 39 63 64 5 0.276 0.000 0.019 N1 C1 H2 C2 #3 39 63 5 64 -0.303 0.000 0.019 C2 C1 H2 N1 #1 64 63 5 39 0.348 0.000 0.019 C1 C2 C8 C9 #11 63 64 64 1 -0.751 0.000 0.040 C1 C2 C9 C8 #10 63 64 1 64 0.893 0.001 0.040 C8 C2 C9 C1 #2 64 64 1 63 -0.898 0.001 0.040 C4 C3 C8 H3 #17 37 37 64 5 -0.215 0.000 0.012 C4 C3 H3 C8 #10 37 37 5 64 0.221 0.000 0.012 C8 C3 H3 C4 #5 64 37 5 37 -0.218 0.000 0.012 C3 C4 O1 C5 #7 37 37 6 37 0.000 0.000 0.048 C3 C4 C5 O1 #6 37 37 37 6 0.000 0.000 0.048 O1 C4 C5 C3 #4 6 37 37 37 0.000 0.000 0.048 C4 C5 C6 H5 #19 37 37 37 5 0.260 0.000 0.015 C4 C5 H5 C6 #8 37 37 5 37 -0.257 0.000 0.015 C6 C5 H5 C4 #5 37 37 5 37 0.258 0.000 0.015 C5 C6 C7 H6 #20 37 37 63 5 0.124 0.000 0.008 C5 C6 H6 C7 #9 37 37 5 63 -0.128 0.000 0.008 C7 C6 H6 C5 #7 63 37 5 37 0.129 0.000 0.008 N1 C7 C6 C8 #10 39 63 37 64 0.165 0.000 0.010 N1 C7 C8 C6 #8 39 63 64 37 -0.132 0.000 0.010 C6 C7 C8 N1 #1 37 63 64 39 0.151 0.000 0.010 C2 C8 C3 C7 #9 64 64 37 63 0.000 0.000 -0.011 C2 C8 C7 C3 #4 64 64 63 37 0.000 0.000 -0.011 C3 C8 C7 C2 #3 37 64 63 64 0.000 0.000 -0.011 C9 C10 O2 O3 #14 1 3 7 6 0.000 0.000 0.141 C9 C10 O3 O2 #13 1 3 6 7 0.000 0.000 0.141 O2 C10 O3 C9 #11 7 3 6 1 0.000 0.000 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0021 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #3 C8 39 63 64 64 0 0.401 0.000 0.000 7.000 0.000 N1 C1 #2 C2 #3 C9 39 63 64 1 0 179.468 0.001 0.000 7.000 0.000 N1 C7 #9 C6 #8 C5 39 63 37 37 0 -179.725 0.000 0.000 7.000 0.000 N1 C7 #9 C6 #8 H6 39 63 37 5 0 0.129 0.000 0.000 7.000 0.000 N1 C7 #9 C8 #10 C2 39 63 64 64 0 -0.427 0.000 0.000 7.000 0.000 N1 C7 #9 C8 #10 C3 39 63 64 37 0 179.593 0.000 0.000 7.000 0.000 C1 N1 #1 C7 #9 C6 63 39 63 37 0 -179.479 0.000 0.000 4.000 0.000 C1 N1 #1 C7 #9 C8 63 39 63 64 0 0.694 0.001 0.000 4.000 0.000 C1 C2 #3 C8 #10 C3 63 64 64 37 0 179.994 0.000 0.000 7.000 0.000 C1 C2 #3 C8 #10 C7 63 64 64 63 0 0.019 0.000 0.000 7.000 0.000 C1 C2 #3 C9 #11 C10 63 64 1 3 0 103.667 0.000 0.000 0.000 0.000 C1 C2 #3 C9 #11 H7 63 64 1 5 0 -17.036 0.000 0.000 0.000 0.000 C1 C2 #3 C9 #11 H8 63 64 1 5 0 -135.473 0.000 0.000 0.000 0.000 C2 C1 #2 N1 #1 C7 64 63 39 63 0 -0.690 0.001 0.000 4.000 0.000 C2 C1 #2 N1 #1 H1 64 63 39 23 0 179.471 0.000 0.000 4.000 0.000 C2 C8 #10 C3 #4 C4 64 64 37 37 0 -179.819 0.000 0.000 7.000 0.000 C2 C8 #10 C3 #4 H3 64 64 37 5 0 0.429 0.000 0.000 7.000 0.000 C2 C8 #10 C7 #9 C6 64 64 63 37 0 179.731 0.000 0.000 7.000 0.000 C2 C9 #11 C10 #12 O2 64 1 3 7 0 -1.762 0.400 0.000 0.400 0.400 C2 C9 #11 C10 #12 O3 64 1 3 6 0 178.273 0.001 0.000 0.400 0.300 C3 C4 #5 O1 #6 H4 37 37 6 29 0 3.252 0.009 0.000 2.801 0.000 C3 C4 #5 C5 #7 C6 37 37 37 37 0 -0.281 0.000 0.000 7.000 0.000 C3 C4 #5 C5 #7 H5 37 37 37 5 0 -179.982 0.000 0.000 7.000 0.000 C3 C8 #10 C2 #3 C9 37 64 64 1 0 0.933 0.002 0.000 7.000 0.000 C3 C8 #10 C7 #9 C6 37 64 63 37 0 -0.249 0.000 0.000 7.000 0.000 C4 C3 #4 C8 #10 C7 37 37 64 63 0 0.154 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 C7 37 37 37 63 0 0.187 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 H6 37 37 37 5 0 -179.669 0.000 0.000 7.000 0.000 O1 C4 #5 C3 #4 C8 6 37 37 64 0 -179.863 0.000 0.000 7.000 0.000 O1 C4 #5 C3 #4 H3 6 37 37 5 0 -0.115 0.000 0.000 7.000 0.000 O1 C4 #5 C5 #7 C6 6 37 37 37 0 179.688 0.000 0.000 7.000 0.000 O1 C4 #5 C5 #7 H5 6 37 37 5 0 -0.013 0.000 0.000 7.000 0.000 C5 C4 #5 C3 #4 C8 37 37 37 64 0 0.104 0.000 0.000 7.000 0.000 C5 C4 #5 C3 #4 H3 37 37 37 5 0 179.852 0.000 0.000 7.000 0.000 C5 C4 #5 O1 #6 H4 37 37 6 29 0 -176.717 0.009 0.000 2.801 0.000 C5 C6 #8 C7 #9 C8 37 37 63 64 0 0.079 0.000 0.000 7.000 0.000 C6 C7 #9 N1 #1 H1 37 63 39 23 0 0.361 0.000 0.000 4.000 0.000 C7 N1 #1 C1 #2 H2 63 39 63 5 0 179.630 0.000 0.000 4.000 0.000 C7 C6 #8 C5 #7 H5 63 37 37 5 0 179.887 0.000 0.000 7.000 0.000 C7 C8 #10 C2 #3 C9 63 64 64 1 0 -179.043 0.002 0.000 7.000 0.000 C7 C8 #10 C3 #4 H3 63 64 37 5 0 -179.597 0.000 0.000 7.000 0.000 C8 C2 #3 C1 #2 H2 64 64 63 5 0 -179.966 0.000 0.000 7.000 0.000 C8 C2 #3 C9 #11 C10 64 64 1 3 0 -77.448 0.000 0.000 0.000 0.000 C8 C2 #3 C9 #11 H7 64 64 1 5 0 161.849 0.000 0.000 0.000 0.000 C8 C2 #3 C9 #11 H8 64 64 1 5 0 43.411 0.000 0.000 0.000 0.000 C8 C7 #9 N1 #1 H1 64 63 39 23 0 -179.466 0.000 0.000 4.000 0.000 C8 C7 #9 C6 #8 H6 64 63 37 5 0 179.933 0.000 0.000 7.000 0.000 C9 C2 #3 C1 #2 H2 1 64 63 5 0 -0.899 0.002 0.000 7.000 0.000 C9 C10 #12 O3 #14 H9 1 3 6 24 0 179.335 0.000 -1.166 5.078 -0.545 O2 C10 #12 C9 #11 H7 7 3 1 5 0 119.915 -0.584 0.659 -1.407 0.308 O2 C10 #12 C9 #11 H8 7 3 1 5 0 -123.142 -0.531 0.659 -1.407 0.308 O2 C10 #12 O3 #14 H9 7 3 6 24 0 -0.634 1.605 1.662 6.152 -0.058 O3 C10 #12 C9 #11 H7 6 3 1 5 0 -60.050 -0.468 0.000 -0.624 0.330 O3 C10 #12 C9 #11 H8 6 3 1 5 0 56.892 -0.436 0.000 -0.624 0.330 H1 N1 #1 C1 #2 H2 23 39 63 5 0 -0.209 0.000 0.000 4.000 0.000 H5 C5 #7 C6 #8 H6 5 37 37 5 0 0.031 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0167 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -3.429 15.721 35.326 -19.605 -19.154 0.005 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 N1 #1 3.557 0.047 0.392 -0.345 -0.344 4.095 0.069 C3 #4 C1 #2 3.659 0.036 0.365 -0.329 3.038 4.193 0.068 C4 #5 N1 #1 4.109 -0.069 0.066 -0.135 0.219 4.095 0.069 C4 #5 C1 #2 4.606 -0.053 0.020 -0.073 -1.775 4.193 0.068 C4 #5 C2 #3 3.819 -0.031 0.218 -0.249 -0.961 4.193 0.068 C5 #7 N1 #1 3.720 -0.029 0.229 -0.258 -0.329 4.095 0.069 C5 #7 C1 #2 4.599 -0.054 0.020 -0.074 3.232 4.193 0.068 C5 #7 C2 #3 4.211 -0.068 0.064 -0.132 2.116 4.193 0.068 C6 #8 C1 #2 3.621 0.060 0.413 -0.352 3.069 4.193 0.068 C6 #8 C2 #3 3.627 0.056 0.404 -0.348 1.839 4.193 0.068 C6 #8 C3 #4 2.831 3.483 5.188 -1.705 1.945 4.193 0.068 C6 #8 O1 #6 3.644 -0.042 0.165 -0.207 5.385 3.936 0.063 C7 #9 C4 #5 2.752 4.588 6.629 -2.042 -1.112 4.193 0.068 C7 #9 O1 #6 4.118 -0.058 0.035 -0.093 6.432 3.936 0.063 C8 #10 O1 #6 3.678 -0.048 0.147 -0.195 0.000 3.936 0.063 C8 #10 C5 #7 2.805 3.818 5.626 -1.808 0.000 4.193 0.068 C9 #11 N1 #1 3.683 -0.050 0.175 -0.225 0.536 3.961 0.070 C9 #11 C3 #4 3.317 0.288 0.794 -0.506 -2.685 4.075 0.067 C9 #11 C4 #5 4.692 -0.042 0.011 -0.053 1.398 4.075 0.067 C9 #11 C7 #9 3.735 -0.037 0.198 -0.235 -2.414 4.075 0.067 C10 #12 N1 #1 4.546 -0.046 0.012 -0.059 1.581 3.984 0.070 C10 #12 C1 #2 3.520 0.071 0.430 -0.358 -13.865 4.095 0.067 C10 #12 C3 #4 3.777 -0.042 0.184 -0.227 -8.577 4.095 0.067 C10 #12 C7 #9 4.504 -0.052 0.019 -0.072 -7.285 4.095 0.067 C10 #12 C8 #10 3.359 0.249 0.734 -0.485 0.000 4.095 0.067 O2 #13 C1 #2 3.754 -0.056 0.104 -0.160 15.008 3.916 0.061 O2 #13 C2 #3 2.904 1.097 1.940 -0.843 8.699 3.916 0.061 O2 #13 C3 #4 3.819 -0.060 0.084 -0.143 7.338 3.916 0.061 O2 #13 C7 #9 4.440 -0.042 0.012 -0.053 6.390 3.916 0.061 O2 #13 C8 #10 3.458 0.011 0.284 -0.274 0.000 3.916 0.061 O3 #14 C2 #3 3.700 -0.051 0.136 -0.188 7.813 3.936 0.063 H1 #15 C2 #3 3.204 -0.026 0.067 -0.093 -3.740 3.403 0.031 H1 #15 C6 #8 2.856 0.070 0.265 -0.196 -3.471 3.403 0.031 H1 #15 C8 #10 3.202 -0.026 0.068 -0.093 0.000 3.403 0.031 H2 #16 C7 #9 3.266 0.025 0.155 -0.130 -1.708 3.793 0.025 H2 #16 C8 #10 3.329 0.009 0.124 -0.115 0.000 3.793 0.025 H2 #16 C9 #11 3.008 0.069 0.249 -0.180 2.956 3.599 0.028 H2 #16 C10 #12 3.901 -0.023 0.011 -0.034 8.308 3.633 0.027 H2 #16 H1 #15 2.502 -0.004 0.083 -0.086 3.952 2.792 0.021 H3 #17 C2 #3 2.950 0.229 0.480 -0.251 -2.254 3.793 0.025 H3 #17 O1 #6 2.674 0.192 0.482 -0.291 -7.304 3.325 0.035 H3 #17 C5 #7 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H3 #17 C6 #8 3.915 -0.024 0.016 -0.040 -1.884 3.793 0.025 H3 #17 C7 #9 3.398 -0.004 0.097 -0.101 -1.642 3.793 0.025 H3 #17 C9 #11 3.133 0.017 0.156 -0.139 3.787 3.599 0.028 H3 #17 C10 #12 3.401 -0.021 0.063 -0.084 9.512 3.633 0.027 H3 #17 O2 #13 3.580 -0.029 0.012 -0.041 -7.822 3.280 0.036 H4 #18 C3 #4 2.407 0.988 1.574 -0.586 -6.842 3.403 0.031 H4 #18 C5 #7 3.159 -0.022 0.080 -0.102 -5.239 3.403 0.031 H4 #18 H3 #17 2.256 0.106 0.274 -0.169 9.722 2.792 0.021 H5 #19 C3 #4 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H5 #19 O1 #6 2.569 0.363 0.738 -0.375 -7.594 3.325 0.035 H5 #19 C7 #9 3.384 -0.002 0.101 -0.103 -1.649 3.793 0.025 H5 #19 C8 #10 3.892 -0.024 0.018 -0.041 0.000 3.793 0.025 H6 #20 N1 #1 2.857 0.225 0.495 -0.270 0.427 3.633 0.028 H6 #20 C3 #4 3.916 -0.024 0.016 -0.040 -1.884 3.793 0.025 H6 #20 C4 #5 3.405 -0.005 0.094 -0.099 0.892 3.793 0.025 H6 #20 C8 #10 3.440 -0.010 0.083 -0.093 0.000 3.793 0.025 H6 #20 H1 #15 2.808 -0.021 0.020 -0.041 4.705 2.792 0.021 H6 #20 H5 #19 2.491 0.048 0.184 -0.135 2.205 2.970 0.022 H7 #21 C1 #2 2.705 0.708 1.146 -0.437 0.000 3.793 0.025 H7 #21 C8 #10 3.473 -0.013 0.074 -0.087 0.000 3.793 0.025 H7 #21 O2 #13 3.132 -0.033 0.065 -0.098 0.000 3.280 0.036 H7 #21 O3 #14 2.619 0.271 0.603 -0.332 0.000 3.325 0.035 H7 #21 H2 #16 2.741 -0.014 0.059 -0.073 0.000 2.970 0.022 H8 #22 C1 #2 3.334 0.007 0.121 -0.114 0.000 3.793 0.025 H8 #22 C3 #4 3.153 0.068 0.232 -0.163 0.000 3.793 0.025 H8 #22 C8 #10 2.836 0.399 0.722 -0.323 0.000 3.793 0.025 H8 #22 O2 #13 3.151 -0.034 0.060 -0.094 0.000 3.280 0.036 H8 #22 O3 #14 2.601 0.302 0.649 -0.347 0.000 3.325 0.035 H8 #22 H3 #17 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022 H9 #23 C9 #11 3.182 -0.032 0.048 -0.080 9.324 3.276 0.033 H9 #23 O2 #13 2.182 -0.002 0.078 -0.079 -31.804 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,3-DI(HYDROXYMETHYL)-N-P-TOSYLAZIRIDINE 981051417 New Structure Name/Conformational Index: JIDHIN RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N C1 #2 CB C2 #3 CB C3 #4 CB C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CR C8 #9 CR3R C9 #10 CR3R C10 #11 CR C11 #12 CR N1 #13 NSO2 O1 #14 O2S O2 #15 O2S O3 #16 OR O4 #17 OR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HOR H15 #32 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 C1 #2 37 C2 #3 37 C3 #4 37 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 1 C8 #9 22 C9 #10 22 C10 #11 1 C11 #12 1 N1 #13 43 O1 #14 32 O2 #15 32 O3 #16 6 O4 #17 6 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 21 H15 #32 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 N1 #13 0.000 O1 #14 0.000 O2 #15 0.000 O3 #16 0.000 O4 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.447 C1 #2 -0.143 C2 #3 -0.150 C3 #4 -0.150 C4 #5 -0.009 C5 #6 -0.150 C6 #7 -0.150 C7 #8 0.143 C8 #9 0.036 C9 #10 0.036 C10 #11 0.375 C11 #12 0.375 N1 #13 -0.600 O1 #14 -0.650 O2 #15 -0.650 O3 #16 -0.680 O4 #17 -0.680 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.100 H9 #26 0.100 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.400 H15 #32 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 47.98427 Bond Stretching 1.59732 Angle Bending 5.34029 Out-of-Plane Bending 0.01544 Stretch-Bend 0.43048 Bond Torsion Rotatable Bonds -3.13357 Ring Bonds 4.23179 Total Torsion 1.09822 Nonbonded vdW Repulsion 52.70232 vdW Attraction -30.66682 Net vdW 22.03550 Electrostatic 17.46702 RMS gradient = 4.18E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C4 #5 18 37 0 1.774 1.770 0.004 0.004 3.281 S1 #1 N1 #13 18 43 0 1.711 1.710 0.001 0.000 3.301 S1 #1 O1 #14 18 32 0 1.450 1.450 0.000 0.000 10.748 S1 #1 O2 #15 18 32 0 1.449 1.450 -0.001 0.001 10.748 C1 #2 C2 #3 37 37 0 1.402 1.374 0.028 0.296 5.573 C1 #2 C6 #7 37 37 0 1.402 1.374 0.028 0.290 5.573 C1 #2 C7 #8 37 1 0 1.501 1.486 0.015 0.077 4.957 C2 #3 C3 #4 37 37 0 1.396 1.374 0.022 0.190 5.573 C2 #3 H1 #18 37 5 0 1.088 1.084 0.004 0.007 5.306 C3 #4 C4 #5 37 37 0 1.396 1.374 0.022 0.192 5.573 C3 #4 H2 #19 37 5 0 1.088 1.084 0.004 0.005 5.306 C4 #5 C5 #6 37 37 0 1.397 1.374 0.023 0.207 5.573 C5 #6 C6 #7 37 37 0 1.396 1.374 0.022 0.181 5.573 C5 #6 H3 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #7 H4 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #8 H5 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #8 H6 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #8 H7 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #9 C9 #10 22 22 0 1.509 1.499 0.010 0.028 3.969 C8 #9 C10 #11 22 1 0 1.489 1.482 0.007 0.015 4.286 C8 #9 N1 #13 22 43 0 1.475 1.466 0.009 0.024 4.070 C8 #9 H8 #25 22 5 0 1.085 1.082 0.003 0.003 5.191 C9 #10 C11 #12 22 1 0 1.490 1.482 0.008 0.019 4.286 C9 #10 N1 #13 22 43 0 1.473 1.466 0.007 0.015 4.070 C9 #10 H9 #26 22 5 0 1.083 1.082 0.001 0.000 5.191 C10 #11 O3 #16 1 6 0 1.422 1.418 0.004 0.005 5.047 C10 #11 H10 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #11 H11 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #12 O4 #17 1 6 0 1.424 1.418 0.006 0.014 5.047 C11 #12 H12 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #12 H13 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 O3 #16 H14 #31 6 21 0 0.976 0.972 0.004 0.008 7.794 O4 #17 H15 #32 6 21 0 0.972 0.972 0.000 0.000 7.794 TOTAL BOND STRAIN ENERGY = 1.5973 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 S1 #1 N1 37 18 43 0 101.158 99.200 1.958 0.117 1.416 C4 S1 #1 O1 37 18 32 0 108.236 105.280 2.956 0.281 1.497 C4 S1 #1 O2 37 18 32 0 107.623 105.280 2.343 0.177 1.497 N1 S1 #1 O1 43 18 32 0 106.870 108.548 -1.678 0.098 1.569 N1 S1 #1 O2 43 18 32 0 109.932 108.548 1.384 0.065 1.569 O1 S1 #1 O2 32 18 32 0 121.193 120.924 0.269 0.002 1.569 C2 C1 #2 C6 37 37 37 0 119.364 119.977 -0.613 0.006 0.669 C2 C1 #2 C7 37 37 1 0 120.294 120.419 -0.125 0.000 0.803 C6 C1 #2 C7 37 37 1 0 120.287 120.419 -0.132 0.000 0.803 C1 C2 #3 C3 37 37 37 0 120.496 119.977 0.519 0.004 0.669 C1 C2 #3 H1 37 37 5 0 120.271 120.571 -0.300 0.001 0.563 C3 C2 #3 H1 37 37 5 0 119.233 120.571 -1.338 0.022 0.563 C2 C3 #4 C4 37 37 37 0 119.457 119.977 -0.520 0.004 0.669 C2 C3 #4 H2 37 37 5 0 119.584 120.571 -0.987 0.012 0.563 C4 C3 #4 H2 37 37 5 0 120.958 120.571 0.387 0.002 0.563 S1 C4 #5 C3 18 37 37 0 120.118 113.991 6.127 0.811 1.029 S1 C4 #5 C5 18 37 37 0 119.173 113.991 5.182 0.584 1.029 C3 C4 #5 C5 37 37 37 0 120.705 119.977 0.728 0.008 0.669 C4 C5 #6 C6 37 37 37 0 119.518 119.977 -0.459 0.003 0.669 C4 C5 #6 H3 37 37 5 0 120.755 120.571 0.184 0.000 0.563 C6 C5 #6 H3 37 37 5 0 119.727 120.571 -0.844 0.009 0.563 C1 C6 #7 C5 37 37 37 0 120.447 119.977 0.470 0.003 0.669 C1 C6 #7 H4 37 37 5 0 120.333 120.571 -0.238 0.001 0.563 C5 C6 #7 H4 37 37 5 0 119.220 120.571 -1.351 0.023 0.563 C1 C7 #8 H5 37 1 5 0 110.889 109.491 1.398 0.027 0.627 C1 C7 #8 H6 37 1 5 0 110.887 109.491 1.396 0.027 0.627 C1 C7 #8 H7 37 1 5 0 109.972 109.491 0.481 0.003 0.627 H5 C7 #8 H6 5 1 5 0 107.229 108.836 -1.607 0.030 0.516 H5 C7 #8 H7 5 1 5 0 108.890 108.836 0.054 0.000 0.516 H6 C7 #8 H7 5 1 5 0 108.898 108.836 0.062 0.000 0.516 C9 C8 #9 C10 22 22 1 0 124.511 118.246 6.265 0.717 0.871 C9 C8 #9 N1 22 22 43 3 59.151 61.536 -2.385 0.022 0.176 C9 C8 #9 H8 22 22 5 0 117.994 117.875 0.119 0.000 0.583 C10 C8 #9 N1 1 22 43 0 115.710 114.899 0.811 0.015 1.014 C10 C8 #9 H8 1 22 5 0 112.685 111.788 0.897 0.011 0.604 N1 C8 #9 H8 43 22 5 0 115.690 112.128 3.562 0.178 0.658 C8 C9 #10 C11 22 22 1 0 123.911 118.246 5.665 0.589 0.871 C8 C9 #10 N1 22 22 43 3 59.280 61.536 -2.256 0.020 0.176 C8 C9 #10 H9 22 22 5 0 117.055 117.875 -0.820 0.009 0.583 C11 C9 #10 N1 1 22 43 0 116.836 114.899 1.937 0.082 1.014 C11 C9 #10 H9 1 22 5 0 112.625 111.788 0.837 0.009 0.604 N1 C9 #10 H9 43 22 5 0 116.944 112.128 4.816 0.323 0.658 C8 C10 #11 O3 22 1 6 0 109.227 108.913 0.314 0.003 1.287 C8 C10 #11 H10 22 1 5 0 113.110 110.380 2.730 0.099 0.618 C8 C10 #11 H11 22 1 5 0 110.133 110.380 -0.247 0.001 0.618 O3 C10 #11 H10 6 1 5 0 107.976 108.577 -0.601 0.006 0.781 O3 C10 #11 H11 6 1 5 0 108.082 108.577 -0.495 0.004 0.781 H10 C10 #11 H11 5 1 5 0 108.171 108.836 -0.665 0.005 0.516 C9 C11 #12 O4 22 1 6 0 109.580 108.913 0.667 0.012 1.287 C9 C11 #12 H12 22 1 5 0 112.521 110.380 2.141 0.061 0.618 C9 C11 #12 H13 22 1 5 0 110.598 110.380 0.218 0.001 0.618 O4 C11 #12 H12 6 1 5 0 107.412 108.577 -1.165 0.023 0.781 O4 C11 #12 H13 6 1 5 0 108.493 108.577 -0.084 0.000 0.781 H12 C11 #12 H13 5 1 5 0 108.105 108.836 -0.731 0.006 0.516 S1 N1 #13 C8 18 43 22 0 114.877 112.379 2.498 0.157 1.171 S1 N1 #13 C9 18 43 22 0 117.071 112.379 4.692 0.547 1.171 C8 N1 #13 C9 22 43 22 3 61.569 57.032 4.537 0.091 0.209 C10 O3 #16 H14 1 6 21 0 106.823 106.503 0.320 0.002 0.793 C11 O4 #17 H15 1 6 21 0 107.751 106.503 1.248 0.027 0.793 TOTAL ANGLE STRAIN ENERGY = 5.3403 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 S1 #1 N1 37 18 43 0 101.158 1.958 0.004 0.006 0.300 N1 S1 #1 C4 43 18 37 0 101.158 1.958 0.001 0.001 0.300 C4 S1 #1 O1 37 18 32 0 108.236 2.956 0.004 0.010 0.300 O1 S1 #1 C4 32 18 37 0 108.236 2.956 0.000 -0.001 0.300 C4 S1 #1 O2 37 18 32 0 107.623 2.343 0.004 0.008 0.300 O2 S1 #1 C4 32 18 37 0 107.623 2.343 -0.001 -0.002 0.300 N1 S1 #1 O1 43 18 32 0 106.870 -1.678 0.001 -0.001 0.281 O1 S1 #1 N1 32 18 43 0 106.870 -1.678 0.000 0.001 0.384 N1 S1 #1 O2 43 18 32 0 109.932 1.384 0.001 0.001 0.281 O2 S1 #1 N1 32 18 43 0 109.932 1.384 -0.001 -0.002 0.384 O1 S1 #1 O2 32 18 32 0 121.193 0.269 0.000 0.000 0.404 O2 S1 #1 O1 32 18 32 0 121.193 0.269 -0.001 0.000 0.404 C2 C1 #2 C6 37 37 37 0 119.364 -0.613 0.028 0.018 -0.411 C6 C1 #2 C2 37 37 37 0 119.364 -0.613 0.028 0.018 -0.411 C2 C1 #2 C7 37 37 1 0 120.294 -0.125 0.028 -0.003 0.311 C7 C1 #2 C2 1 37 37 0 120.294 -0.125 0.015 -0.002 0.485 C6 C1 #2 C7 37 37 1 0 120.287 -0.132 0.028 -0.003 0.311 C7 C1 #2 C6 1 37 37 0 120.287 -0.132 0.015 -0.002 0.485 C1 C2 #3 C3 37 37 37 0 120.496 0.519 0.028 -0.015 -0.411 C3 C2 #3 C1 37 37 37 0 120.496 0.519 0.022 -0.012 -0.411 C1 C2 #3 H1 37 37 5 0 120.271 -0.300 0.028 -0.005 0.250 H1 C2 #3 C1 5 37 37 0 120.271 -0.300 0.004 -0.001 0.279 C3 C2 #3 H1 37 37 5 0 119.233 -1.338 0.022 -0.019 0.250 H1 C2 #3 C3 5 37 37 0 119.233 -1.338 0.004 -0.004 0.279 C2 C3 #4 C4 37 37 37 0 119.457 -0.520 0.022 0.012 -0.411 C4 C3 #4 C2 37 37 37 0 119.457 -0.520 0.022 0.012 -0.411 C2 C3 #4 H2 37 37 5 0 119.584 -0.987 0.022 -0.014 0.250 H2 C3 #4 C2 5 37 37 0 119.584 -0.987 0.004 -0.002 0.279 C4 C3 #4 H2 37 37 5 0 120.958 0.387 0.022 0.005 0.250 H2 C3 #4 C4 5 37 37 0 120.958 0.387 0.004 0.001 0.279 S1 C4 #5 C3 18 37 37 0 120.118 6.127 0.004 0.033 0.500 C3 C4 #5 S1 37 37 18 0 120.118 6.127 0.022 0.103 0.300 S1 C4 #5 C5 18 37 37 0 119.173 5.182 0.004 0.028 0.500 C5 C4 #5 S1 37 37 18 0 119.173 5.182 0.023 0.091 0.300 C3 C4 #5 C5 37 37 37 0 120.705 0.728 0.022 -0.017 -0.411 C5 C4 #5 C3 37 37 37 0 120.705 0.728 0.023 -0.017 -0.411 C4 C5 #6 C6 37 37 37 0 119.518 -0.459 0.023 0.011 -0.411 C6 C5 #6 C4 37 37 37 0 119.518 -0.459 0.022 0.010 -0.411 C4 C5 #6 H3 37 37 5 0 120.755 0.184 0.023 0.003 0.250 H3 C5 #6 C4 5 37 37 0 120.755 0.184 0.003 0.000 0.279 C6 C5 #6 H3 37 37 5 0 119.727 -0.844 0.022 -0.012 0.250 H3 C5 #6 C6 5 37 37 0 119.727 -0.844 0.003 -0.002 0.279 C1 C6 #7 C5 37 37 37 0 120.447 0.470 0.028 -0.013 -0.411 C5 C6 #7 C1 37 37 37 0 120.447 0.470 0.022 -0.011 -0.411 C1 C6 #7 H4 37 37 5 0 120.333 -0.238 0.028 -0.004 0.250 H4 C6 #7 C1 5 37 37 0 120.333 -0.238 0.004 -0.001 0.279 C5 C6 #7 H4 37 37 5 0 119.220 -1.351 0.022 -0.018 0.250 H4 C6 #7 C5 5 37 37 0 119.220 -1.351 0.004 -0.004 0.279 C1 C7 #8 H5 37 1 5 0 110.889 1.398 0.015 0.015 0.287 H5 C7 #8 C1 5 1 37 0 110.889 1.398 0.002 0.001 0.074 C1 C7 #8 H6 37 1 5 0 110.887 1.396 0.015 0.015 0.287 H6 C7 #8 C1 5 1 37 0 110.887 1.396 0.002 0.001 0.074 C1 C7 #8 H7 37 1 5 0 109.972 0.481 0.015 0.005 0.287 H7 C7 #8 C1 5 1 37 0 109.972 0.481 0.001 0.000 0.074 H5 C7 #8 H6 5 1 5 0 107.229 -1.607 0.002 -0.001 0.115 H6 C7 #8 H5 5 1 5 0 107.229 -1.607 0.002 -0.001 0.115 H5 C7 #8 H7 5 1 5 0 108.890 0.054 0.002 0.000 0.115 H7 C7 #8 H5 5 1 5 0 108.890 0.054 0.001 0.000 0.115 H6 C7 #8 H7 5 1 5 0 108.898 0.062 0.002 0.000 0.115 H7 C7 #8 H6 5 1 5 0 108.898 0.062 0.001 0.000 0.115 C9 C8 #9 C10 22 22 1 0 124.511 6.265 0.010 0.006 0.039 C10 C8 #9 C9 1 22 22 0 124.511 6.265 0.007 0.022 0.199 C9 C8 #9 N1 22 22 43 5 59.151 -2.385 0.010 -0.018 0.300 N1 C8 #9 C9 43 22 22 5 59.151 -2.385 0.009 -0.017 0.300 C9 C8 #9 H8 22 22 5 0 117.994 0.119 0.010 0.000 0.108 H8 C8 #9 C9 5 22 22 0 117.994 0.119 0.003 0.000 0.181 C10 C8 #9 N1 1 22 43 0 115.710 0.811 0.007 0.004 0.300 N1 C8 #9 C10 43 22 1 0 115.710 0.811 0.009 0.006 0.300 C10 C8 #9 H8 1 22 5 0 112.685 0.897 0.007 0.001 0.067 H8 C8 #9 C10 5 22 1 0 112.685 0.897 0.003 0.001 0.174 N1 C8 #9 H8 43 22 5 0 115.690 3.562 0.009 0.025 0.300 H8 C8 #9 N1 5 22 43 0 115.690 3.562 0.003 0.002 0.100 C8 C9 #10 C11 22 22 1 0 123.911 5.665 0.010 0.006 0.039 C11 C9 #10 C8 1 22 22 0 123.911 5.665 0.008 0.022 0.199 C8 C9 #10 N1 22 22 43 5 59.280 -2.256 0.010 -0.017 0.300 N1 C9 #10 C8 43 22 22 5 59.280 -2.256 0.007 -0.012 0.300 C8 C9 #10 H9 22 22 5 0 117.055 -0.820 0.010 -0.002 0.108 H9 C9 #10 C8 5 22 22 0 117.055 -0.820 0.001 0.000 0.181 C11 C9 #10 N1 1 22 43 0 116.836 1.937 0.008 0.011 0.300 N1 C9 #10 C11 43 22 1 0 116.836 1.937 0.007 0.011 0.300 C11 C9 #10 H9 1 22 5 0 112.625 0.837 0.008 0.001 0.067 H9 C9 #10 C11 5 22 1 0 112.625 0.837 0.001 0.000 0.174 N1 C9 #10 H9 43 22 5 0 116.944 4.816 0.007 0.026 0.300 H9 C9 #10 N1 5 22 43 0 116.944 4.816 0.001 0.001 0.100 C8 C10 #11 O3 22 1 6 0 109.227 0.314 0.007 0.002 0.300 O3 C10 #11 C8 6 1 22 0 109.227 0.314 0.004 0.001 0.300 C8 C10 #11 H10 22 1 5 0 113.110 2.730 0.007 0.013 0.267 H10 C10 #11 C8 5 1 22 0 113.110 2.730 0.001 0.000 0.055 C8 C10 #11 H11 22 1 5 0 110.133 -0.247 0.007 -0.001 0.267 H11 C10 #11 C8 5 1 22 0 110.133 -0.247 0.001 0.000 0.055 O3 C10 #11 H10 6 1 5 0 107.976 -0.601 0.004 -0.002 0.436 H10 C10 #11 O3 5 1 6 0 107.976 -0.601 0.001 0.000 0.013 O3 C10 #11 H11 6 1 5 0 108.082 -0.495 0.004 -0.002 0.436 H11 C10 #11 O3 5 1 6 0 108.082 -0.495 0.001 0.000 0.013 H10 C10 #11 H11 5 1 5 0 108.171 -0.665 0.001 0.000 0.115 H11 C10 #11 H10 5 1 5 0 108.171 -0.665 0.001 0.000 0.115 C9 C11 #12 O4 22 1 6 0 109.580 0.667 0.008 0.004 0.300 O4 C11 #12 C9 6 1 22 0 109.580 0.667 0.006 0.003 0.300 C9 C11 #12 H12 22 1 5 0 112.521 2.141 0.008 0.011 0.267 H12 C11 #12 C9 5 1 22 0 112.521 2.141 0.001 0.000 0.055 C9 C11 #12 H13 22 1 5 0 110.598 0.218 0.008 0.001 0.267 H13 C11 #12 C9 5 1 22 0 110.598 0.218 0.001 0.000 0.055 O4 C11 #12 H12 6 1 5 0 107.412 -1.165 0.006 -0.008 0.436 H12 C11 #12 O4 5 1 6 0 107.412 -1.165 0.001 0.000 0.013 O4 C11 #12 H13 6 1 5 0 108.493 -0.084 0.006 -0.001 0.436 H13 C11 #12 O4 5 1 6 0 108.493 -0.084 0.001 0.000 0.013 H12 C11 #12 H13 5 1 5 0 108.105 -0.731 0.001 0.000 0.115 H13 C11 #12 H12 5 1 5 0 108.105 -0.731 0.001 0.000 0.115 S1 N1 #13 C8 18 43 22 0 114.877 2.498 0.001 0.002 0.500 C8 N1 #13 S1 22 43 18 0 114.877 2.498 0.009 0.017 0.300 S1 N1 #13 C9 18 43 22 0 117.071 4.692 0.001 0.004 0.500 C9 N1 #13 S1 22 43 18 0 117.071 4.692 0.007 0.026 0.300 C8 N1 #13 C9 22 43 22 5 61.569 4.537 0.009 0.031 0.300 C9 N1 #13 C8 22 43 22 5 61.569 4.537 0.007 0.025 0.300 C10 O3 #16 H14 1 6 21 0 106.823 0.320 0.004 0.001 0.256 H14 O3 #16 C10 21 6 1 0 106.823 0.320 0.004 0.000 0.143 C11 O4 #17 H15 1 6 21 0 107.751 1.248 0.006 0.005 0.256 H15 O4 #17 C11 21 6 1 0 107.751 1.248 0.000 0.000 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4305 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #8 37 37 37 1 -2.328 0.005 0.040 C2 C1 C7 C6 #7 37 37 1 37 2.350 0.005 0.040 C6 C1 C7 C2 #3 37 37 1 37 -2.349 0.005 0.040 C1 C2 C3 H1 #18 37 37 37 5 0.000 0.000 0.015 C1 C2 H1 C3 #4 37 37 5 37 0.000 0.000 0.015 C3 C2 H1 C1 #2 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H2 #19 37 37 37 5 0.206 0.000 0.015 C2 C3 H2 C4 #5 37 37 5 37 -0.207 0.000 0.015 C4 C3 H2 C2 #3 37 37 5 37 0.210 0.000 0.015 S1 C4 C3 C5 #6 18 37 37 37 0.633 0.000 0.035 S1 C4 C5 C3 #4 18 37 37 37 -0.628 0.000 0.035 C3 C4 C5 S1 #1 37 37 37 18 0.637 0.000 0.035 C4 C5 C6 H3 #20 37 37 37 5 -0.175 0.000 0.015 C4 C5 H3 C6 #7 37 37 5 37 0.177 0.000 0.015 C6 C5 H3 C4 #5 37 37 5 37 -0.175 0.000 0.015 C1 C6 C5 H4 #21 37 37 37 5 0.130 0.000 0.015 C1 C6 H4 C5 #6 37 37 5 37 -0.130 0.000 0.015 C5 C6 H4 C1 #2 37 37 5 37 0.129 0.000 0.015 S1 N1 C8 C9 #10 18 43 22 22 -56.442 0.000 0.000 S1 N1 C9 C8 #9 18 43 22 22 58.106 0.000 0.000 C8 N1 C9 S1 #1 22 43 22 18 -59.283 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0154 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C4 #5 C3 #4 C2 18 37 37 37 0 -179.726 0.000 0.000 7.000 0.000 S1 C4 #5 C3 #4 H2 18 37 37 5 0 0.033 0.000 0.000 7.000 0.000 S1 C4 #5 C5 #6 C6 18 37 37 37 0 179.812 0.000 0.000 7.000 0.000 S1 C4 #5 C5 #6 H3 18 37 37 5 0 -0.391 0.000 0.000 7.000 0.000 S1 N1 #13 C8 #9 C9 18 43 22 22 0 108.626 0.271 0.000 0.000 0.297 S1 N1 #13 C8 #9 C10 18 43 22 1 0 -134.959 0.254 0.000 0.000 0.297 S1 N1 #13 C8 #9 H8 18 43 22 5 0 0.000 0.297 0.000 0.000 0.297 S1 N1 #13 C9 #10 C8 18 43 22 22 0 -105.100 0.254 0.000 0.000 0.297 S1 N1 #13 C9 #10 C11 18 43 22 1 0 139.644 0.225 0.000 0.000 0.297 S1 N1 #13 C9 #10 H9 18 43 22 5 0 1.846 0.296 0.000 0.000 0.297 C1 C2 #3 C3 #4 C4 37 37 37 37 0 -0.449 0.000 0.000 7.000 0.000 C1 C2 #3 C3 #4 H2 37 37 37 5 0 179.788 0.000 0.000 7.000 0.000 C1 C6 #7 C5 #6 C4 37 37 37 37 0 0.289 0.000 0.000 7.000 0.000 C1 C6 #7 C5 #6 H3 37 37 37 5 0 -179.509 0.001 0.000 7.000 0.000 C2 C1 #2 C6 #7 C5 37 37 37 37 0 -1.184 0.003 0.000 7.000 0.000 C2 C1 #2 C6 #7 H4 37 37 37 5 0 178.967 0.002 0.000 7.000 0.000 C2 C1 #2 C7 #8 H5 37 37 1 5 0 31.852 0.060 0.000 -0.420 0.391 C2 C1 #2 C7 #8 H6 37 37 1 5 0 150.862 0.087 0.000 -0.420 0.391 C2 C1 #2 C7 #8 H7 37 37 1 5 0 -88.638 -0.238 0.000 -0.420 0.391 C2 C3 #4 C4 #5 C5 37 37 37 37 0 -0.463 0.000 0.000 7.000 0.000 C3 C2 #3 C1 #2 C6 37 37 37 37 0 1.265 0.003 0.000 7.000 0.000 C3 C2 #3 C1 #2 C7 37 37 37 1 0 178.568 0.004 0.000 7.000 0.000 C3 C4 #5 S1 #1 N1 37 37 18 43 0 -117.386 -1.680 0.228 -1.741 -0.371 C3 C4 #5 S1 #1 O1 37 37 18 32 0 -5.274 -0.779 -0.173 -0.965 -0.610 C3 C4 #5 S1 #1 O2 37 37 18 32 0 127.322 -1.232 -0.173 -0.965 -0.610 C3 C4 #5 C5 #6 C6 37 37 37 37 0 0.542 0.001 0.000 7.000 0.000 C3 C4 #5 C5 #6 H3 37 37 37 5 0 -179.661 0.000 0.000 7.000 0.000 C4 S1 #1 N1 #13 C8 37 18 43 22 0 172.298 0.014 0.000 0.000 0.350 C4 S1 #1 N1 #13 C9 37 18 43 22 0 -118.335 0.349 0.000 0.000 0.350 C4 C3 #4 C2 #3 H1 37 37 37 5 0 179.577 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 H4 37 37 37 5 0 -179.860 0.000 0.000 7.000 0.000 C5 C4 #5 S1 #1 N1 37 37 18 43 0 63.340 -1.228 0.228 -1.741 -0.371 C5 C4 #5 S1 #1 O1 37 37 18 32 0 175.451 -0.015 -0.173 -0.965 -0.610 C5 C4 #5 S1 #1 O2 37 37 18 32 0 -51.952 -0.765 -0.173 -0.965 -0.610 C5 C4 #5 C3 #4 H2 37 37 37 5 0 179.297 0.001 0.000 7.000 0.000 C5 C6 #7 C1 #2 C7 37 37 37 1 0 -178.488 0.005 0.000 7.000 0.000 C6 C1 #2 C2 #3 H1 37 37 37 5 0 -178.762 0.003 0.000 7.000 0.000 C6 C1 #2 C7 #8 H5 37 37 1 5 0 -150.870 0.087 0.000 -0.420 0.391 C6 C1 #2 C7 #8 H6 37 37 1 5 0 -31.859 0.059 0.000 -0.420 0.391 C6 C1 #2 C7 #8 H7 37 37 1 5 0 88.640 -0.238 0.000 -0.420 0.391 C7 C1 #2 C2 #3 H1 1 37 37 5 0 -1.458 0.005 0.000 7.000 0.000 C7 C1 #2 C6 #7 H4 1 37 37 5 0 1.663 0.006 0.000 7.000 0.000 C8 C9 #10 C11 #12 O4 22 22 1 6 0 -157.593 0.072 0.000 0.000 0.236 C8 C9 #10 C11 #12 H12 22 22 1 5 0 -38.166 0.069 0.000 0.000 0.236 C8 C9 #10 C11 #12 H13 22 22 1 5 0 82.847 0.075 0.000 0.000 0.236 C8 C10 #11 O3 #16 H14 22 1 6 21 0 -50.442 0.012 0.000 0.000 0.200 C8 N1 #13 S1 #1 O1 22 43 18 32 0 59.150 0.000 0.000 0.000 0.350 C8 N1 #13 S1 #1 O2 22 43 18 32 0 -74.138 0.046 0.000 0.000 0.350 C8 N1 #13 C9 #10 C11 22 43 22 1 0 -115.256 0.292 0.000 0.000 0.297 C8 N1 #13 C9 #10 H9 22 43 22 5 0 106.946 0.264 0.000 0.000 0.297 C9 C8 #9 C10 #11 O3 22 22 1 6 0 152.991 0.100 0.000 0.000 0.236 C9 C8 #9 C10 #11 H10 22 22 1 5 0 32.713 0.101 0.000 0.000 0.236 C9 C8 #9 C10 #11 H11 22 22 1 5 0 -88.457 0.108 0.000 0.000 0.236 C9 C11 #12 O4 #17 H15 22 1 6 21 0 -66.585 0.006 0.000 0.000 0.200 C9 N1 #13 S1 #1 O1 22 43 18 32 0 128.517 0.333 0.000 0.000 0.350 C9 N1 #13 S1 #1 O2 22 43 18 32 0 -4.771 0.345 0.000 0.000 0.350 C9 N1 #13 C8 #9 C10 22 43 22 1 0 116.415 0.294 0.000 0.000 0.297 C9 N1 #13 C8 #9 H8 22 43 22 5 0 -108.626 0.271 0.000 0.000 0.297 C10 C8 #9 C9 #10 C11 1 22 22 1 0 1.803 0.235 0.000 0.000 0.236 C10 C8 #9 C9 #10 N1 1 22 22 43 0 -101.687 0.186 0.000 0.000 0.236 C10 C8 #9 C9 #10 H9 1 22 22 5 0 151.553 0.108 0.000 0.000 0.236 C11 C9 #10 C8 #9 N1 1 22 22 43 0 103.490 0.195 0.000 0.000 0.236 C11 C9 #10 C8 #9 H8 1 22 22 5 0 -151.775 0.107 0.000 0.000 0.236 N1 C8 #9 C9 #10 H9 43 22 22 5 0 -106.760 0.209 0.000 0.000 0.236 N1 C8 #9 C10 #11 O3 43 22 1 6 0 84.067 0.082 0.000 0.000 0.236 N1 C8 #9 C10 #11 H10 43 22 1 5 0 -36.211 0.080 0.000 0.000 0.236 N1 C8 #9 C10 #11 H11 43 22 1 5 0 -157.381 0.074 0.000 0.000 0.236 N1 C9 #10 C8 #9 H8 43 22 22 5 0 104.735 0.200 0.000 0.000 0.236 N1 C9 #10 C11 #12 O4 43 22 1 6 0 -88.064 0.106 0.000 0.000 0.236 N1 C9 #10 C11 #12 H12 43 22 1 5 0 31.363 0.110 0.000 0.000 0.236 N1 C9 #10 C11 #12 H13 43 22 1 5 0 152.376 0.103 0.000 0.000 0.236 O3 C10 #11 C8 #9 H8 6 1 22 5 0 -52.214 0.010 0.000 0.000 0.236 O4 C11 #12 C9 #10 H9 6 1 22 5 0 51.488 0.012 0.000 0.000 0.236 H1 C2 #3 C3 #4 H2 5 37 37 5 0 -0.186 0.000 0.000 7.000 0.000 H3 C5 #6 C6 #7 H4 5 37 37 5 0 0.342 0.000 0.000 7.000 0.000 H8 C8 #9 C9 #10 H9 5 22 22 5 0 -2.025 0.235 0.000 0.000 0.236 H8 C8 #9 C10 #11 H10 5 22 1 5 0 -172.492 0.009 0.000 0.000 0.236 H8 C8 #9 C10 #11 H11 5 22 1 5 0 66.338 0.006 0.000 0.000 0.236 H9 C9 #10 C11 #12 H12 5 22 1 5 0 170.915 0.013 0.000 0.000 0.236 H9 C9 #10 C11 #12 H13 5 22 1 5 0 -68.071 0.010 0.000 0.000 0.236 H10 C10 #11 O3 #16 H14 5 1 6 21 0 72.938 0.171 0.596 -0.276 0.346 H11 C10 #11 O3 #16 H14 5 1 6 21 0 -170.265 0.018 0.596 -0.276 0.346 H12 C11 #12 O4 #17 H15 5 1 6 21 0 170.894 0.016 0.596 -0.276 0.346 H13 C11 #12 O4 #17 H15 5 1 6 21 0 54.258 0.298 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 1.0982 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 36.369 22.036 52.702 -30.667 17.467 -3.134 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #2 S1 #1 4.569 -0.098 0.033 -0.131 -14.929 4.100 0.133 C2 #3 S1 #1 4.050 -0.133 0.156 -0.289 -13.183 4.100 0.133 C4 #5 C1 #2 2.794 3.965 5.818 -1.853 0.113 4.193 0.068 C5 #6 C2 #3 2.797 3.936 5.781 -1.845 1.969 4.193 0.068 C6 #7 S1 #1 4.042 -0.133 0.160 -0.293 -13.210 4.100 0.133 C6 #7 C3 #4 2.798 3.916 5.755 -1.839 1.968 4.193 0.068 C7 #8 C3 #4 3.804 -0.050 0.158 -0.209 -1.391 4.075 0.067 C7 #8 C4 #5 4.295 -0.061 0.034 -0.094 -0.099 4.075 0.067 C7 #8 C5 #6 3.802 -0.050 0.159 -0.209 -1.392 4.075 0.067 C8 #9 C4 #5 4.073 -0.067 0.072 -0.139 -0.020 4.095 0.067 C8 #9 C5 #6 4.639 -0.046 0.013 -0.059 -0.382 4.095 0.067 C9 #10 C4 #5 3.787 -0.044 0.179 -0.223 -0.021 4.095 0.067 C9 #10 C5 #6 3.902 -0.060 0.123 -0.183 -0.454 4.095 0.067 C10 #11 S1 #1 3.901 -0.134 0.167 -0.301 34.200 3.968 0.135 C11 #12 S1 #1 3.966 -0.135 0.136 -0.270 33.655 3.968 0.135 C11 #12 C4 #5 4.593 -0.047 0.014 -0.061 -0.241 4.075 0.067 C11 #12 C5 #6 4.333 -0.059 0.030 -0.089 -4.262 4.075 0.067 C11 #12 C10 #11 3.184 0.333 0.872 -0.539 10.829 3.938 0.068 N1 #13 C3 #4 3.744 -0.043 0.185 -0.229 5.909 4.055 0.068 N1 #13 C5 #6 3.199 0.510 1.143 -0.633 6.900 4.055 0.068 N1 #13 C6 #7 4.470 -0.053 0.019 -0.072 6.613 4.055 0.068 O1 #14 C2 #3 4.330 -0.051 0.020 -0.071 7.391 3.955 0.064 O1 #14 C3 #4 2.936 1.146 2.031 -0.885 8.133 3.955 0.064 O1 #14 C5 #6 3.898 -0.064 0.077 -0.141 6.150 3.955 0.064 O1 #14 C8 #9 3.063 0.394 0.969 -0.575 -1.872 3.823 0.068 O1 #14 C9 #10 3.710 -0.066 0.100 -0.166 -1.550 3.823 0.068 O1 #14 C10 #11 3.976 -0.064 0.038 -0.102 -20.107 3.795 0.069 O2 #15 C3 #4 3.725 -0.053 0.137 -0.190 6.432 3.955 0.064 O2 #15 C5 #6 3.113 0.500 1.107 -0.608 7.676 3.955 0.064 O2 #15 C6 #7 4.440 -0.046 0.014 -0.060 7.210 3.955 0.064 O2 #15 C8 #9 3.260 0.096 0.480 -0.385 -1.760 3.823 0.068 O2 #15 C9 #10 2.878 1.013 1.873 -0.859 -1.991 3.823 0.068 O2 #15 C11 #12 4.152 -0.055 0.021 -0.077 -19.263 3.795 0.069 O3 #16 S1 #1 4.136 -0.109 0.045 -0.155 -78.061 3.807 0.133 O3 #16 C9 #10 3.773 -0.067 0.073 -0.141 -1.595 3.799 0.067 O3 #16 N1 #13 3.154 0.141 0.574 -0.433 31.718 3.742 0.071 O3 #16 O1 #14 3.706 -0.073 0.051 -0.124 39.081 3.590 0.076 O4 #17 S1 #1 4.284 -0.094 0.029 -0.123 -75.386 3.807 0.133 O4 #17 C4 #5 4.483 -0.042 0.011 -0.053 0.448 3.936 0.063 O4 #17 C5 #6 3.805 -0.060 0.096 -0.156 8.787 3.936 0.063 O4 #17 C8 #9 3.790 -0.067 0.069 -0.136 -1.588 3.799 0.067 O4 #17 N1 #13 3.215 0.077 0.459 -0.382 31.120 3.742 0.071 H1 #18 C4 #5 3.395 -0.003 0.098 -0.101 -0.098 3.793 0.025 H1 #18 C5 #6 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H1 #18 C6 #7 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H1 #18 C7 #8 2.731 0.374 0.709 -0.335 1.928 3.599 0.028 H2 #19 S1 #1 2.909 0.333 0.800 -0.467 18.268 3.643 0.054 H2 #19 C1 #2 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025 H2 #19 C5 #6 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025 H2 #19 C6 #7 3.886 -0.024 0.018 -0.042 -1.899 3.793 0.025 H2 #19 O1 #14 2.532 0.520 0.957 -0.437 -12.540 3.368 0.034 H2 #19 H1 #18 2.465 0.063 0.208 -0.145 2.228 2.970 0.022 H3 #20 S1 #1 2.884 0.384 0.877 -0.493 18.422 3.643 0.054 H3 #20 C1 #2 3.410 -0.006 0.093 -0.098 -1.549 3.793 0.025 H3 #20 C2 #3 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H3 #20 C3 #4 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H3 #20 C9 #10 3.321 -0.014 0.084 -0.099 0.532 3.633 0.027 H3 #20 C11 #12 3.612 -0.028 0.027 -0.055 5.101 3.599 0.028 H3 #20 N1 #13 3.039 0.042 0.209 -0.167 -9.674 3.563 0.030 H3 #20 O2 #15 2.904 0.033 0.214 -0.181 -10.962 3.368 0.034 H3 #20 O4 #17 2.899 0.019 0.192 -0.172 -11.485 3.325 0.035 H4 #21 C2 #3 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025 H4 #21 C3 #4 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H4 #21 C4 #5 3.395 -0.004 0.098 -0.101 -0.098 3.793 0.025 H4 #21 C7 #8 2.732 0.372 0.707 -0.335 1.927 3.599 0.028 H4 #21 H3 #20 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 H5 #22 C2 #3 2.676 0.798 1.266 -0.468 0.000 3.793 0.025 H5 #22 C3 #4 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H5 #22 C6 #7 3.380 -0.001 0.103 -0.104 0.000 3.793 0.025 H5 #22 H1 #18 2.488 0.050 0.187 -0.137 0.000 2.970 0.022 H6 #23 C2 #3 3.380 -0.001 0.103 -0.104 0.000 3.793 0.025 H6 #23 C5 #6 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025 H6 #23 C6 #7 2.676 0.799 1.267 -0.468 0.000 3.793 0.025 H6 #23 H4 #21 2.488 0.050 0.187 -0.137 0.000 2.970 0.022 H7 #24 C2 #3 3.022 0.157 0.372 -0.215 0.000 3.793 0.025 H7 #24 C6 #7 3.021 0.157 0.372 -0.215 0.000 3.793 0.025 H7 #24 H1 #18 3.139 -0.019 0.011 -0.030 0.000 2.970 0.022 H7 #24 H4 #21 3.140 -0.019 0.010 -0.030 0.000 2.970 0.022 H8 #25 S1 #1 2.726 0.869 1.578 -0.708 12.981 3.643 0.054 H8 #25 C11 #12 3.557 -0.028 0.033 -0.061 2.589 3.599 0.028 H8 #25 O1 #14 2.796 0.099 0.330 -0.231 -7.583 3.368 0.034 H8 #25 O2 #15 3.088 -0.019 0.102 -0.121 -6.879 3.368 0.034 H8 #25 O3 #16 2.608 0.290 0.631 -0.341 -6.372 3.325 0.035 H9 #26 S1 #1 2.799 0.607 1.206 -0.598 12.650 3.643 0.054 H9 #26 C4 #5 3.962 -0.023 0.014 -0.037 -0.074 3.793 0.025 H9 #26 C5 #6 3.999 -0.022 0.012 -0.035 -1.230 3.793 0.025 H9 #26 C10 #11 3.551 -0.028 0.033 -0.061 2.593 3.599 0.028 H9 #26 O2 #15 2.390 1.049 1.682 -0.633 -8.847 3.368 0.034 H9 #26 O4 #17 2.610 0.286 0.626 -0.340 -6.367 3.325 0.035 H9 #26 H8 #25 2.511 0.039 0.168 -0.129 0.973 2.970 0.022 H10 #27 C9 #10 2.854 0.220 0.483 -0.263 0.000 3.633 0.027 H10 #27 C11 #12 2.910 0.138 0.361 -0.223 0.000 3.599 0.028 H10 #27 N1 #13 2.677 0.452 0.831 -0.378 0.000 3.563 0.030 H10 #27 H8 #25 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H11 #28 C9 #10 3.152 0.020 0.158 -0.138 0.000 3.633 0.027 H11 #28 C11 #12 3.530 -0.028 0.036 -0.064 0.000 3.599 0.028 H11 #28 N1 #13 3.409 -0.027 0.052 -0.079 0.000 3.563 0.030 H11 #28 H8 #25 2.539 0.028 0.147 -0.120 0.000 2.970 0.022 H12 #29 C8 #9 2.858 0.216 0.477 -0.261 0.000 3.633 0.027 H12 #29 C10 #11 2.931 0.120 0.333 -0.213 0.000 3.599 0.028 H12 #29 N1 #13 2.666 0.478 0.867 -0.389 0.000 3.563 0.030 H12 #29 H9 #26 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H12 #29 H10 #27 2.304 0.209 0.433 -0.224 0.000 2.970 0.022 H13 #30 C8 #9 3.111 0.034 0.184 -0.151 0.000 3.633 0.027 H13 #30 C10 #11 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H13 #30 N1 #13 3.408 -0.027 0.052 -0.079 0.000 3.563 0.030 H13 #30 H9 #26 2.556 0.022 0.136 -0.114 0.000 2.970 0.022 H14 #31 S1 #1 3.536 -0.056 0.027 -0.084 53.598 3.305 0.065 H14 #31 C8 #9 2.448 0.585 1.037 -0.452 1.436 3.299 0.033 H14 #31 H8 #25 2.709 -0.020 0.031 -0.051 4.814 2.792 0.021 H14 #31 H10 #27 2.357 0.040 0.167 -0.127 0.000 2.792 0.021 H14 #31 H11 #28 2.836 -0.021 0.017 -0.038 0.000 2.792 0.021 H15 #32 C9 #10 2.593 0.260 0.573 -0.312 1.357 3.299 0.033 H15 #32 H9 #26 2.414 0.018 0.127 -0.109 5.391 2.792 0.021 H15 #32 H12 #29 2.837 -0.021 0.017 -0.038 0.000 2.792 0.021 H15 #32 H13 #30 2.256 0.105 0.274 -0.169 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-AMINOMETHYL-1,2,4-BENZOTHIADIAZINE-1,1-DIOXIDE 981051417 New Structure Name/Conformational Index: JIFYUS RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O2S N1 #3 NCN+ N2 #4 NR N3 #5 NCN+ C1 #6 CNN+ C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HNN+ H7 #20 HNR H8 #21 HNN+ O1B #22 O2S H5B #23 HC H7B #24 HNR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 N1 #3 55 N2 #4 8 N3 #5 55 C1 #6 57 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 36 H7 #20 23 H8 #21 36 O1B #22 32 H5B #23 5 H7B #24 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.500 N2 #4 0.000 N3 #5 0.500 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 O1B #22 0.000 H5B #23 0.000 H7B #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.667 O1 #2 -0.650 N1 #3 -0.662 N2 #4 -0.990 N3 #5 -0.653 C1 #6 0.604 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 0.349 C7 #12 -0.009 C8 #13 0.375 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.000 H6 #19 0.450 H7 #20 0.360 H8 #21 0.450 O1B #22 -0.650 H5B #23 0.000 H7B #24 0.360 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -80.05363 Bond Stretching 2.64718 Angle Bending 8.26064 Out-of-Plane Bending 0.00000 Stretch-Bend -0.16538 Bond Torsion Rotatable Bonds -1.23426 Ring Bonds -5.03214 Total Torsion -6.26640 Nonbonded vdW Repulsion 43.21983 vdW Attraction -23.13919 Net vdW 20.08064 Electrostatic -104.61031 RMS gradient = 2.32E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.446 1.450 -0.004 0.015 10.748 S1 #1 N1 #3 18 55 0 1.596 1.628 -0.032 0.345 4.432 S1 #1 C7 #12 18 37 0 1.745 1.770 -0.025 0.156 3.281 S1 #1 O1B #22 18 32 0 1.446 1.450 -0.004 0.015 10.748 N1 #3 C1 #6 55 57 0 1.308 1.319 -0.011 0.069 7.227 N1 #3 H8 #21 55 36 0 1.007 1.014 -0.007 0.027 6.744 N2 #4 C8 #13 8 1 0 1.456 1.451 0.005 0.008 5.084 N2 #4 H7 #20 8 23 0 1.017 1.019 -0.002 0.003 6.490 N2 #4 H7B #24 8 23 0 1.017 1.019 -0.002 0.003 6.490 N3 #5 C1 #6 55 57 0 1.323 1.319 0.004 0.008 7.227 N3 #5 C6 #11 55 37 0 1.361 1.352 0.009 0.039 6.615 N3 #5 H6 #19 55 36 0 1.019 1.014 0.005 0.014 6.744 C1 #6 C8 #13 57 1 0 1.512 1.461 0.051 0.786 4.669 C2 #7 C3 #8 37 37 0 1.400 1.374 0.026 0.253 5.573 C2 #7 C6 #11 37 37 0 1.401 1.374 0.027 0.276 5.573 C2 #7 H1 #14 37 5 0 1.088 1.084 0.004 0.007 5.306 C3 #8 C4 #9 37 37 0 1.393 1.374 0.019 0.140 5.573 C3 #8 H2 #15 37 5 0 1.090 1.084 0.006 0.013 5.306 C4 #9 C5 #10 37 37 0 1.391 1.374 0.017 0.112 5.573 C4 #9 H3 #16 37 5 0 1.090 1.084 0.006 0.012 5.306 C5 #10 C7 #12 37 37 0 1.400 1.374 0.026 0.265 5.573 C5 #10 H4 #17 37 5 0 1.090 1.084 0.006 0.012 5.306 C6 #11 C7 #12 37 37 0 1.386 1.374 0.012 0.060 5.573 C8 #13 H5 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #13 H5B #23 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 2.6472 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 N1 32 18 55 0 108.734 112.548 -3.814 0.494 1.509 O1 S1 #1 C7 32 18 37 0 106.193 105.280 0.913 0.027 1.497 O1 S1 #1 O1B 32 18 32 0 120.857 120.924 -0.067 0.000 1.569 N1 S1 #1 C7 55 18 37 0 104.990 100.926 4.064 0.491 1.397 N1 S1 #1 O1B 55 18 32 0 108.734 112.548 -3.814 0.494 1.509 C7 S1 #1 O1B 37 18 32 0 106.193 105.280 0.913 0.027 1.497 S1 N1 #3 C1 18 55 57 0 124.160 122.320 1.840 0.077 1.054 S1 N1 #3 H8 18 55 36 0 117.311 125.000 -7.689 0.789 0.578 C1 N1 #3 H8 57 55 36 0 118.529 119.499 -0.970 0.014 0.663 C8 N2 #4 H7 1 8 23 0 116.326 109.062 7.264 0.838 0.763 C8 N2 #4 H7B 1 8 23 0 116.326 109.062 7.264 0.838 0.763 H7 N2 #4 H7B 23 8 23 0 113.618 105.998 7.620 0.717 0.595 C1 N3 #5 C6 57 55 37 0 122.372 115.816 6.556 0.998 1.110 C1 N3 #5 H6 57 55 36 0 118.564 119.499 -0.935 0.013 0.663 C6 N3 #5 H6 37 55 36 0 119.064 120.405 -1.341 0.025 0.623 N1 C1 #6 N3 55 57 55 0 126.333 126.476 -0.143 0.000 0.855 N1 C1 #6 C8 55 57 1 0 116.355 117.865 -1.510 0.051 1.017 N3 C1 #6 C8 55 57 1 0 117.312 117.865 -0.553 0.007 1.017 C3 C2 #7 C6 37 37 37 0 120.966 119.977 0.989 0.014 0.669 C3 C2 #7 H1 37 37 5 0 118.003 120.571 -2.568 0.083 0.563 C6 C2 #7 H1 37 37 5 0 121.031 120.571 0.460 0.003 0.563 C2 C3 #8 C4 37 37 37 0 120.218 119.977 0.241 0.001 0.669 C2 C3 #8 H2 37 37 5 0 120.126 120.571 -0.445 0.002 0.563 C4 C3 #8 H2 37 37 5 0 119.656 120.571 -0.915 0.010 0.563 C3 C4 #9 C5 37 37 37 0 119.682 119.977 -0.295 0.001 0.669 C3 C4 #9 H3 37 37 5 0 120.053 120.571 -0.518 0.003 0.563 C5 C4 #9 H3 37 37 5 0 120.265 120.571 -0.306 0.001 0.563 C4 C5 #10 C7 37 37 37 0 119.140 119.977 -0.837 0.010 0.669 C4 C5 #10 H4 37 37 5 0 119.741 120.571 -0.830 0.009 0.563 C7 C5 #10 H4 37 37 5 0 121.119 120.571 0.548 0.004 0.563 N3 C6 #11 C2 55 37 37 0 118.371 120.163 -1.792 0.071 1.002 N3 C6 #11 C7 55 37 37 0 124.072 120.163 3.909 0.326 1.002 C2 C6 #11 C7 37 37 37 0 117.557 119.977 -2.420 0.087 0.669 S1 C7 #12 C5 18 37 37 0 119.490 113.991 5.499 0.656 1.029 S1 C7 #12 C6 18 37 37 0 118.073 113.991 4.082 0.365 1.029 C5 C7 #12 C6 37 37 37 0 122.437 119.977 2.460 0.087 0.669 N2 C8 #13 C1 8 1 57 0 117.655 114.266 3.389 0.255 1.038 N2 C8 #13 H5 8 1 5 0 108.066 110.297 -2.231 0.072 0.653 N2 C8 #13 H5B 8 1 5 0 108.066 110.297 -2.231 0.072 0.653 C1 C8 #13 H5 57 1 5 0 107.993 110.420 -2.427 0.082 0.626 C1 C8 #13 H5B 57 1 5 0 107.993 110.420 -2.427 0.082 0.626 H5 C8 #13 H5B 5 1 5 0 106.553 108.836 -2.283 0.060 0.516 TOTAL ANGLE STRAIN ENERGY = 8.2606 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 N1 32 18 55 0 108.734 -3.814 -0.004 0.013 0.300 N1 S1 #1 O1 55 18 32 0 108.734 -3.814 -0.032 0.092 0.300 O1 S1 #1 C7 32 18 37 0 106.193 0.913 -0.004 -0.003 0.300 C7 S1 #1 O1 37 18 32 0 106.193 0.913 -0.025 -0.017 0.300 O1 S1 #1 O1B 32 18 32 0 120.857 -0.067 -0.004 0.000 0.404 O1B S1 #1 O1 32 18 32 0 120.857 -0.067 -0.004 0.000 0.404 N1 S1 #1 C7 55 18 37 0 104.990 4.064 -0.032 -0.098 0.300 C7 S1 #1 N1 37 18 55 0 104.990 4.064 -0.025 -0.077 0.300 N1 S1 #1 O1B 55 18 32 0 108.734 -3.814 -0.032 0.092 0.300 O1B S1 #1 N1 32 18 55 0 108.734 -3.814 -0.004 0.013 0.300 C7 S1 #1 O1B 37 18 32 0 106.193 0.913 -0.025 -0.017 0.300 O1B S1 #1 C7 32 18 37 0 106.193 0.913 -0.004 -0.003 0.300 S1 N1 #3 C1 18 55 57 0 124.160 1.840 -0.032 -0.074 0.500 C1 N1 #3 S1 57 55 18 0 124.160 1.840 -0.011 -0.016 0.300 S1 N1 #3 H8 18 55 36 0 117.311 -7.689 -0.032 0.215 0.350 H8 N1 #3 S1 36 55 18 0 117.311 -7.689 -0.007 0.007 0.050 C1 N1 #3 H8 57 55 36 0 118.529 -0.970 -0.011 0.002 0.080 H8 N1 #3 C1 36 55 57 0 118.529 -0.970 -0.007 0.002 0.093 C8 N2 #4 H7 1 8 23 0 116.326 7.264 0.005 0.027 0.309 H7 N2 #4 C8 23 8 1 0 116.326 7.264 -0.002 -0.006 0.135 C8 N2 #4 H7B 1 8 23 0 116.326 7.264 0.005 0.027 0.309 H7B N2 #4 C8 23 8 1 0 116.326 7.264 -0.002 -0.006 0.135 H7 N2 #4 H7B 23 8 23 0 113.618 7.620 -0.002 -0.008 0.190 H7B N2 #4 H7 23 8 23 0 113.618 7.620 -0.002 -0.008 0.190 C1 N3 #5 C6 57 55 37 0 122.372 6.556 0.004 0.020 0.300 C6 N3 #5 C1 37 55 57 0 122.372 6.556 0.009 0.045 0.300 C1 N3 #5 H6 57 55 36 0 118.564 -0.935 0.004 -0.001 0.080 H6 N3 #5 C1 36 55 57 0 118.564 -0.935 0.005 -0.001 0.093 C6 N3 #5 H6 37 55 36 0 119.064 -1.341 0.009 -0.009 0.300 H6 N3 #5 C6 36 55 37 0 119.064 -1.341 0.005 -0.002 0.100 N1 C1 #6 N3 55 57 55 0 126.333 -0.143 -0.011 0.001 0.125 N3 C1 #6 N1 55 57 55 0 126.333 -0.143 0.004 0.000 0.125 N1 C1 #6 C8 55 57 1 0 116.355 -1.510 -0.011 0.013 0.300 C8 C1 #6 N1 1 57 55 0 116.355 -1.510 0.051 -0.058 0.300 N3 C1 #6 C8 55 57 1 0 117.312 -0.553 0.004 -0.002 0.300 C8 C1 #6 N3 1 57 55 0 117.312 -0.553 0.051 -0.021 0.300 C3 C2 #7 C6 37 37 37 0 120.966 0.989 0.026 -0.026 -0.411 C6 C2 #7 C3 37 37 37 0 120.966 0.989 0.027 -0.028 -0.411 C3 C2 #7 H1 37 37 5 0 118.003 -2.568 0.026 -0.042 0.250 H1 C2 #7 C3 5 37 37 0 118.003 -2.568 0.004 -0.008 0.279 C6 C2 #7 H1 37 37 5 0 121.031 0.460 0.027 0.008 0.250 H1 C2 #7 C6 5 37 37 0 121.031 0.460 0.004 0.001 0.279 C2 C3 #8 C4 37 37 37 0 120.218 0.241 0.026 -0.006 -0.411 C4 C3 #8 C2 37 37 37 0 120.218 0.241 0.019 -0.005 -0.411 C2 C3 #8 H2 37 37 5 0 120.126 -0.445 0.026 -0.007 0.250 H2 C3 #8 C2 5 37 37 0 120.126 -0.445 0.006 -0.002 0.279 C4 C3 #8 H2 37 37 5 0 119.656 -0.915 0.019 -0.011 0.250 H2 C3 #8 C4 5 37 37 0 119.656 -0.915 0.006 -0.004 0.279 C3 C4 #9 C5 37 37 37 0 119.682 -0.295 0.019 0.006 -0.411 C5 C4 #9 C3 37 37 37 0 119.682 -0.295 0.017 0.005 -0.411 C3 C4 #9 H3 37 37 5 0 120.053 -0.518 0.019 -0.006 0.250 H3 C4 #9 C3 5 37 37 0 120.053 -0.518 0.006 -0.002 0.279 C5 C4 #9 H3 37 37 5 0 120.265 -0.306 0.017 -0.003 0.250 H3 C4 #9 C5 5 37 37 0 120.265 -0.306 0.006 -0.001 0.279 C4 C5 #10 C7 37 37 37 0 119.140 -0.837 0.017 0.015 -0.411 C7 C5 #10 C4 37 37 37 0 119.140 -0.837 0.026 0.023 -0.411 C4 C5 #10 H4 37 37 5 0 119.741 -0.830 0.017 -0.009 0.250 H4 C5 #10 C4 5 37 37 0 119.741 -0.830 0.006 -0.003 0.279 C7 C5 #10 H4 37 37 5 0 121.119 0.548 0.026 0.009 0.250 H4 C5 #10 C7 5 37 37 0 121.119 0.548 0.006 0.002 0.279 N3 C6 #11 C2 55 37 37 0 118.371 -1.792 0.009 -0.012 0.300 C2 C6 #11 N3 37 37 55 0 118.371 -1.792 0.027 -0.036 0.300 N3 C6 #11 C7 55 37 37 0 124.072 3.909 0.009 0.027 0.300 C7 C6 #11 N3 37 37 55 0 124.072 3.909 0.012 0.037 0.300 C2 C6 #11 C7 37 37 37 0 117.557 -2.420 0.027 0.067 -0.411 C7 C6 #11 C2 37 37 37 0 117.557 -2.420 0.012 0.031 -0.411 S1 C7 #12 C5 18 37 37 0 119.490 5.499 -0.025 -0.173 0.500 C5 C7 #12 S1 37 37 18 0 119.490 5.499 0.026 0.109 0.300 S1 C7 #12 C6 18 37 37 0 118.073 4.082 -0.025 -0.129 0.500 C6 C7 #12 S1 37 37 18 0 118.073 4.082 0.012 0.038 0.300 C5 C7 #12 C6 37 37 37 0 122.437 2.460 0.026 -0.067 -0.411 C6 C7 #12 C5 37 37 37 0 122.437 2.460 0.012 -0.032 -0.411 N2 C8 #13 C1 8 1 57 0 117.655 3.389 0.005 0.012 0.300 C1 C8 #13 N2 57 1 8 0 117.655 3.389 0.051 0.130 0.300 N2 C8 #13 H5 8 1 5 0 108.066 -2.231 0.005 -0.010 0.358 H5 C8 #13 N2 5 1 8 0 108.066 -2.231 0.003 -0.001 0.027 N2 C8 #13 H5B 8 1 5 0 108.066 -2.231 0.005 -0.010 0.358 H5B C8 #13 N2 5 1 8 0 108.066 -2.231 0.003 -0.001 0.027 C1 C8 #13 H5 57 1 5 0 107.993 -2.427 0.051 -0.093 0.300 H5 C8 #13 C1 5 1 57 0 107.993 -2.427 0.003 -0.002 0.100 C1 C8 #13 H5B 57 1 5 0 107.993 -2.427 0.051 -0.093 0.300 H5B C8 #13 C1 5 1 57 0 107.993 -2.427 0.003 -0.002 0.100 H5 C8 #13 H5B 5 1 5 0 106.553 -2.283 0.003 -0.002 0.115 H5B C8 #13 H5 5 1 5 0 106.553 -2.283 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1654 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 C1 H8 #21 18 55 57 36 0.000 0.000 0.020 S1 N1 H8 C1 #6 18 55 36 57 0.000 0.000 0.020 C1 N1 H8 S1 #1 57 55 36 18 0.000 0.000 0.020 C8 N2 H7 H7B #24 1 8 23 23 36.823 0.000 0.000 C8 N2 H7B H7 #20 1 8 23 23 -36.823 0.000 0.000 H7 N2 H7B C8 #13 23 8 23 1 35.894 0.000 0.000 C1 N3 C6 H6 #19 57 55 37 36 0.000 0.000 0.020 C1 N3 H6 C6 #11 57 55 36 37 0.000 0.000 0.020 C6 N3 H6 C1 #6 37 55 36 57 0.000 0.000 0.020 N1 C1 N3 C8 #13 55 57 55 1 0.000 0.000 0.080 N1 C1 C8 N3 #5 55 57 1 55 0.000 0.000 0.080 N3 C1 C8 N1 #3 55 57 1 55 0.000 0.000 0.080 C3 C2 C6 H1 #14 37 37 37 5 0.000 0.000 0.015 C3 C2 H1 C6 #11 37 37 5 37 0.000 0.000 0.015 C6 C2 H1 C3 #8 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H2 #15 37 37 37 5 0.000 0.000 0.015 C2 C3 H2 C4 #9 37 37 5 37 0.000 0.000 0.015 C4 C3 H2 C2 #7 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H3 #16 37 37 37 5 0.000 0.000 0.015 C3 C4 H3 C5 #10 37 37 5 37 0.000 0.000 0.015 C5 C4 H3 C3 #8 37 37 5 37 0.000 0.000 0.015 C4 C5 C7 H4 #17 37 37 37 5 0.000 0.000 0.015 C4 C5 H4 C7 #12 37 37 5 37 0.000 0.000 0.015 C7 C5 H4 C4 #9 37 37 5 37 0.000 0.000 0.015 N3 C6 C2 C7 #12 55 37 37 37 0.000 0.000 0.035 N3 C6 C7 C2 #7 55 37 37 37 0.000 0.000 0.035 C2 C6 C7 N3 #5 37 37 37 55 0.000 0.000 0.035 S1 C7 C5 C6 #11 18 37 37 37 0.000 0.000 0.035 S1 C7 C6 C5 #10 18 37 37 37 0.000 0.000 0.035 C5 C7 C6 S1 #1 37 37 37 18 0.000 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #3 C1 #6 N3 18 55 57 55 0 0.000 0.000 0.000 10.000 0.000 S1 N1 #3 C1 #6 C8 18 55 57 1 0 180.000 0.000 0.000 10.000 0.000 S1 C7 #12 C5 #10 C4 18 37 37 37 0 180.000 0.000 0.000 7.000 0.000 S1 C7 #12 C5 #10 H4 18 37 37 5 0 0.000 0.000 0.000 7.000 0.000 S1 C7 #12 C6 #11 N3 18 37 37 55 0 0.000 0.000 0.000 7.000 0.000 S1 C7 #12 C6 #11 C2 18 37 37 37 0 180.000 0.000 0.000 7.000 0.000 O1 S1 #1 N1 #3 C1 32 18 55 57 0 113.307 0.000 0.000 0.000 0.000 O1 S1 #1 N1 #3 H8 32 18 55 36 0 -66.693 0.000 0.000 0.000 0.000 O1 S1 #1 C7 #12 C5 32 18 37 37 0 64.914 -0.925 -0.173 -0.965 -0.610 O1 S1 #1 C7 #12 C6 32 18 37 37 0 -115.086 -1.441 -0.173 -0.965 -0.610 N1 S1 #1 C7 #12 C5 55 18 37 37 0 180.000 0.000 0.000 -1.200 -0.300 N1 S1 #1 C7 #12 C6 55 18 37 37 0 0.000 -0.300 0.000 -1.200 -0.300 N1 C1 #6 N3 #5 C6 55 57 55 37 0 0.000 0.000 0.000 10.000 0.000 N1 C1 #6 N3 #5 H6 55 57 55 36 0 180.000 0.000 0.273 8.025 0.692 N1 C1 #6 C8 #13 N2 55 57 1 8 0 0.000 0.000 0.000 0.000 0.000 N1 C1 #6 C8 #13 H5 55 57 1 5 0 -122.569 0.000 0.000 0.000 0.000 N1 C1 #6 C8 #13 H5B 55 57 1 5 0 122.569 0.000 0.000 0.000 0.000 N2 C8 #13 C1 #6 N3 8 1 57 55 0 180.000 0.000 0.000 0.000 0.000 N3 C1 #6 N1 #3 H8 55 57 55 36 0 180.000 0.000 0.273 8.025 0.692 N3 C1 #6 C8 #13 H5 55 57 1 5 0 57.431 0.000 0.000 0.000 0.000 N3 C1 #6 C8 #13 H5B 55 57 1 5 0 -57.431 0.000 0.000 0.000 0.000 N3 C6 #11 C2 #7 C3 55 37 37 37 0 180.000 0.000 0.000 7.000 0.000 N3 C6 #11 C2 #7 H1 55 37 37 5 0 0.000 0.000 0.000 7.000 0.000 N3 C6 #11 C7 #12 C5 55 37 37 37 0 180.000 0.000 0.000 7.000 0.000 C1 N1 #3 S1 #1 C7 57 55 18 37 0 0.000 0.000 0.000 0.000 0.000 C1 N1 #3 S1 #1 O1B 57 55 18 32 0 -113.307 0.000 0.000 0.000 0.000 C1 N3 #5 C6 #11 C2 57 55 37 37 0 180.000 0.000 0.000 4.800 0.000 C1 N3 #5 C6 #11 C7 57 55 37 37 0 0.000 0.000 0.000 4.800 0.000 C1 C8 #13 N2 #4 H7 57 1 8 23 0 69.017 -0.234 0.000 -0.300 0.500 C1 C8 #13 N2 #4 H7B 57 1 8 23 0 -69.017 -0.234 0.000 -0.300 0.500 C2 C3 #8 C4 #9 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 H3 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C2 C6 #11 N3 #5 H6 37 37 55 36 0 0.000 0.000 0.000 4.800 0.000 C2 C6 #11 C7 #12 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C3 C2 #7 C6 #11 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C4 C3 #8 C2 #7 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C4 C3 #8 C2 #7 H1 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C4 C5 #10 C7 #12 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C5 C4 #9 C3 #8 H2 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C5 C7 #12 S1 #1 O1B 37 37 18 32 0 -64.914 -0.925 -0.173 -0.965 -0.610 C6 N3 #5 C1 #6 C8 37 55 57 1 0 180.000 0.000 0.000 10.000 0.000 C6 C2 #7 C3 #8 H2 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C6 C7 #12 S1 #1 O1B 37 37 18 32 0 115.086 -1.441 -0.173 -0.965 -0.610 C6 C7 #12 C5 #10 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C7 S1 #1 N1 #3 H8 37 18 55 36 0 180.000 0.000 0.000 0.000 0.000 C7 C5 #10 C4 #9 H3 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C7 C6 #11 N3 #5 H6 37 37 55 36 0 180.000 0.000 0.000 4.800 0.000 C7 C6 #11 C2 #7 H1 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C8 C1 #6 N1 #3 H8 1 57 55 36 0 0.000 0.000 0.000 10.000 0.000 C8 C1 #6 N3 #5 H6 1 57 55 36 0 0.000 0.000 0.000 10.000 0.000 H1 C2 #7 C3 #8 H2 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H2 C3 #8 C4 #9 H3 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H3 C4 #9 C5 #10 H4 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H5 C8 #13 N2 #4 H7 5 1 8 23 0 -168.452 0.012 -0.152 -0.440 0.357 H5 C8 #13 N2 #4 H7B 5 1 8 23 0 53.514 -0.395 -0.152 -0.440 0.357 H7 N2 #4 C8 #13 H5B 23 8 1 5 0 -53.514 -0.395 -0.152 -0.440 0.357 H8 N1 #3 S1 #1 O1B 36 55 18 32 0 66.693 0.000 0.000 0.000 0.000 H5B C8 #13 N2 #4 H7B 5 1 8 23 0 168.452 0.012 -0.152 -0.440 0.357 TOTAL TORSION STRAIN ENERGY = -6.2664 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -85.764 20.081 43.220 -23.139 -104.610 -1.234 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 S1 #1 4.351 -0.115 0.049 -0.164 -124.536 4.013 0.139 N2 #4 N1 #3 2.771 1.924 3.131 -1.208 57.904 3.872 0.069 N3 #5 S1 #1 2.999 1.246 2.611 -1.365 -88.983 3.853 0.134 N3 #5 O1 #2 3.919 -0.063 0.029 -0.093 35.534 3.650 0.074 N3 #5 N2 #4 3.726 -0.065 0.113 -0.178 42.661 3.872 0.069 C1 #6 O1 #2 3.468 -0.042 0.196 -0.239 -27.784 3.767 0.070 C2 #7 S1 #1 3.987 -0.130 0.191 -0.320 -15.428 4.100 0.133 C2 #7 N1 #3 4.224 -0.057 0.029 -0.086 7.720 3.975 0.064 C2 #7 C1 #6 3.606 0.000 0.284 -0.283 -6.170 4.055 0.066 C3 #8 S1 #1 4.508 -0.104 0.039 -0.143 -18.219 4.100 0.133 C3 #8 N3 #5 3.662 -0.040 0.180 -0.219 6.576 3.975 0.064 C4 #9 S1 #1 4.012 -0.131 0.176 -0.307 -15.331 4.100 0.133 C4 #9 O1 #2 4.455 -0.045 0.014 -0.059 7.187 3.955 0.064 C4 #9 N3 #5 4.182 -0.059 0.033 -0.092 7.691 3.975 0.064 C5 #10 O1 #2 3.167 0.377 0.922 -0.545 7.549 3.955 0.064 C5 #10 N1 #3 3.966 -0.064 0.066 -0.130 6.162 3.975 0.064 C5 #10 N3 #5 3.707 -0.048 0.155 -0.203 6.497 3.975 0.064 C5 #10 C1 #6 4.246 -0.061 0.036 -0.098 -7.001 4.055 0.066 C5 #10 C2 #7 2.786 4.078 5.966 -1.888 1.976 4.193 0.068 C6 #11 O1 #2 3.565 -0.018 0.235 -0.253 -15.630 3.955 0.064 C6 #11 N1 #3 2.828 1.899 3.058 -1.159 -20.004 3.975 0.064 C6 #11 C4 #9 2.822 3.605 5.348 -1.743 -4.540 4.193 0.068 C7 #12 C1 #6 2.846 2.265 3.562 -1.297 -0.467 4.055 0.066 C7 #12 C3 #8 2.763 4.423 6.415 -1.992 0.120 4.193 0.068 C8 #13 S1 #1 3.927 -0.135 0.153 -0.288 39.144 3.968 0.135 C8 #13 C6 #11 3.708 -0.030 0.216 -0.246 8.672 4.075 0.067 C8 #13 C7 #12 4.355 -0.058 0.028 -0.086 -0.254 4.075 0.067 H1 #14 N3 #5 2.622 0.361 0.720 -0.359 -9.135 3.409 0.033 H1 #14 C4 #9 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H1 #14 C5 #10 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H1 #14 C7 #12 3.384 -0.002 0.102 -0.103 -0.098 3.793 0.025 H2 #15 C5 #10 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H2 #15 C6 #11 3.422 -0.007 0.089 -0.096 3.755 3.793 0.025 H2 #15 C7 #12 3.853 -0.024 0.020 -0.044 -0.115 3.793 0.025 H2 #15 H1 #14 2.458 0.067 0.214 -0.148 2.234 2.970 0.022 H3 #16 C2 #7 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H3 #16 C6 #11 3.911 -0.024 0.017 -0.040 4.388 3.793 0.025 H3 #16 C7 #12 3.400 -0.004 0.096 -0.100 -0.097 3.793 0.025 H3 #16 H2 #15 2.478 0.055 0.195 -0.140 2.217 2.970 0.022 H4 #17 S1 #1 2.883 0.387 0.882 -0.495 21.235 3.643 0.054 H4 #17 O1 #2 3.062 -0.015 0.113 -0.128 -10.402 3.368 0.034 H4 #17 C2 #7 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H4 #17 C3 #8 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H4 #17 C6 #11 3.428 -0.008 0.087 -0.095 3.749 3.793 0.025 H4 #17 H3 #16 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H5 #18 N1 #3 3.112 -0.016 0.103 -0.119 0.000 3.409 0.033 H5 #18 N3 #5 2.681 0.258 0.569 -0.311 0.000 3.409 0.033 H5 #18 C6 #11 3.982 -0.023 0.013 -0.036 0.000 3.793 0.025 H6 #19 N1 #3 3.237 -0.035 0.025 -0.060 -22.582 3.146 0.036 H6 #19 C2 #7 2.545 0.506 0.917 -0.411 -6.478 3.403 0.031 H6 #19 C7 #12 3.331 -0.031 0.041 -0.072 -0.298 3.403 0.031 H6 #19 C8 #13 2.544 0.316 0.657 -0.341 16.202 3.276 0.033 H6 #19 H1 #14 2.347 0.045 0.176 -0.131 9.352 2.792 0.021 H6 #19 H5 #18 2.541 -0.009 0.069 -0.078 0.000 2.792 0.021 H7 #20 N1 #3 2.898 -0.022 0.101 -0.123 -26.862 3.146 0.036 H7 #20 C1 #6 2.925 -0.008 0.125 -0.133 18.199 3.252 0.033 H8 #21 N2 #4 2.300 0.013 0.100 -0.086 -62.953 2.657 0.017 H8 #21 N3 #5 3.228 -0.035 0.026 -0.061 -22.340 3.146 0.036 H8 #21 C7 #12 3.599 -0.028 0.015 -0.043 -0.276 3.403 0.031 H8 #21 C8 #13 2.504 0.398 0.775 -0.377 16.455 3.276 0.033 H8 #21 H7 #20 2.280 0.012 0.117 -0.105 23.091 2.614 0.022 O1B #22 N3 #5 3.919 -0.063 0.029 -0.093 35.534 3.650 0.074 O1B #22 C1 #6 3.468 -0.042 0.196 -0.239 -27.784 3.767 0.070 O1B #22 C4 #9 4.455 -0.045 0.014 -0.059 7.187 3.955 0.064 O1B #22 C5 #10 3.167 0.377 0.922 -0.545 7.549 3.955 0.064 O1B #22 C6 #11 3.565 -0.018 0.235 -0.253 -15.630 3.955 0.064 O1B #22 H4 #17 3.062 -0.015 0.113 -0.128 -10.402 3.368 0.034 H5B #23 N1 #3 3.112 -0.016 0.103 -0.119 0.000 3.409 0.033 H5B #23 N3 #5 2.681 0.258 0.569 -0.311 0.000 3.409 0.033 H5B #23 C6 #11 3.982 -0.023 0.013 -0.036 0.000 3.793 0.025 H5B #23 H6 #19 2.541 -0.009 0.069 -0.078 0.000 2.792 0.021 H5B #23 H7 #20 2.416 0.017 0.126 -0.108 0.000 2.792 0.021 H7B #24 N1 #3 2.898 -0.022 0.101 -0.123 -26.862 3.146 0.036 H7B #24 C1 #6 2.925 -0.008 0.125 -0.133 18.199 3.252 0.033 H7B #24 H5 #18 2.416 0.017 0.126 -0.108 0.000 2.792 0.021 H7B #24 H8 #21 2.280 0.012 0.117 -0.105 23.091 2.614 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-AMINOISOTHIAZOLO(4,3-D)ISOXAZOLE 981051417 New Structure Name/Conformational Index: JIGCIL RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 2 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 8 6 EXOCYCLIC MULT BOND 7 3 SUBRING 2 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI O1 #2 OFUR N1 #3 N5A N2 #4 N5A N3 #5 NC=C C1 #6 C5A C2 #7 C5 C3 #8 C5B C4 #9 C5B C5 #10 CR H1 #11 HNCC H2 #12 HNCC H3 #13 HC H4 #14 HC H5 #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 O1 #2 59 N1 #3 65 N2 #4 65 N3 #5 40 C1 #6 63 C2 #7 78 C3 #8 64 C4 #9 64 C5 #10 1 H1 #11 28 H2 #12 28 H3 #13 5 H4 #14 5 H5 #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.181 O1 #2 -0.048 N1 #3 -0.528 N2 #4 -0.410 N3 #5 -0.884 C1 #6 0.124 C2 #7 0.489 C3 #8 -0.013 C4 #9 0.108 C5 #10 0.181 H1 #11 0.400 H2 #12 0.400 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 52.17532 Bond Stretching 2.16187 Angle Bending 29.60843 Out-of-Plane Bending -0.31885 Stretch-Bend 0.31898 Bond Torsion Rotatable Bonds 1.06585 Ring Bonds 0.00492 Total Torsion 1.07077 Nonbonded vdW Repulsion 7.51889 vdW Attraction -6.87912 Net vdW 0.63976 Electrostatic 18.69436 RMS gradient = 2.72E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #3 44 65 0 1.703 1.684 0.019 0.082 3.374 S1 #1 C1 #6 44 63 0 1.759 1.717 0.042 0.428 3.589 O1 #2 N2 #4 59 65 0 1.417 1.388 0.029 0.270 4.756 O1 #2 C2 #7 59 78 0 1.371 1.364 0.007 0.021 6.127 N1 #3 C2 #7 65 78 0 1.301 1.298 0.003 0.007 8.447 N2 #4 C4 #9 65 64 0 1.358 1.335 0.023 0.299 8.258 N3 #5 C1 #6 40 63 0 1.350 1.348 0.002 0.002 6.733 N3 #5 H1 #11 40 28 0 1.016 1.018 -0.002 0.002 6.576 N3 #5 H2 #12 40 28 0 1.017 1.018 -0.001 0.000 6.576 C1 #6 C3 #8 63 64 0 1.353 1.377 -0.024 0.309 7.118 C2 #7 C3 #8 78 64 0 1.382 1.422 -0.040 0.688 5.492 C3 #8 C4 #9 64 64 0 1.410 1.418 -0.008 0.021 4.313 C4 #9 C5 #10 64 1 0 1.479 1.469 0.010 0.030 4.518 C5 #10 H3 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #10 H4 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #10 H5 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.1619 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 C1 65 44 63 0 96.815 94.137 2.678 0.349 2.261 N2 O1 #2 C2 65 59 78 0 106.260 107.142 -0.882 0.028 1.644 S1 N1 #3 C2 44 65 78 0 104.172 104.213 -0.041 0.000 1.419 O1 N2 #4 C4 59 65 64 0 107.052 103.452 3.600 0.495 1.788 C1 N3 #5 H1 63 40 28 0 120.636 116.188 4.448 0.282 0.670 C1 N3 #5 H2 63 40 28 0 119.083 116.188 2.895 0.121 0.670 H1 N3 #5 H2 28 40 28 0 113.213 109.160 4.053 0.196 0.560 S1 C1 #6 N3 44 63 40 0 123.934 125.881 -1.947 0.079 0.943 S1 C1 #6 C3 44 63 64 0 104.744 108.480 -3.736 0.268 0.853 N3 C1 #6 C3 40 63 64 0 131.322 130.865 0.457 0.004 0.845 O1 C2 #7 N1 59 78 65 0 127.106 128.375 -1.269 0.039 1.097 O1 C2 #7 C3 59 78 64 0 111.752 128.471 -16.719 6.589 0.963 N1 C2 #7 C3 65 78 64 0 121.142 131.530 -10.388 2.119 0.835 C1 C3 #8 C2 63 64 78 0 113.125 105.176 7.949 1.533 1.172 C1 C3 #8 C4 63 64 64 0 142.938 108.239 34.699 17.320 0.866 C2 C3 #8 C4 78 64 64 0 103.937 103.479 0.458 0.005 1.194 N2 C4 #9 C3 65 64 64 0 110.997 113.570 -2.573 0.135 0.916 N2 C4 #9 C5 65 64 1 0 120.454 120.640 -0.186 0.001 0.963 C3 C4 #9 C5 64 64 1 0 128.549 128.061 0.488 0.004 0.766 C4 C5 #10 H3 64 1 5 0 110.440 110.457 -0.017 0.000 0.622 C4 C5 #10 H4 64 1 5 0 110.367 110.457 -0.090 0.000 0.622 C4 C5 #10 H5 64 1 5 0 111.671 110.457 1.214 0.020 0.622 H3 C5 #10 H4 5 1 5 0 108.337 108.836 -0.499 0.003 0.516 H3 C5 #10 H5 5 1 5 0 107.926 108.836 -0.910 0.009 0.516 H4 C5 #10 H5 5 1 5 0 107.988 108.836 -0.848 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 29.6084 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 C1 65 44 63 0 96.815 2.678 0.019 0.123 0.978 C1 S1 #1 N1 63 44 65 0 96.815 2.678 0.042 0.245 0.857 N2 O1 #2 C2 65 59 78 0 106.260 -0.882 0.029 -0.019 0.300 C2 O1 #2 N2 78 59 65 0 106.260 -0.882 0.007 -0.005 0.300 S1 N1 #3 C2 44 65 78 0 104.172 -0.041 0.019 -0.001 0.500 C2 N1 #3 S1 78 65 44 0 104.172 -0.041 0.003 0.000 0.300 O1 N2 #4 C4 59 65 64 0 107.052 3.600 0.029 0.308 1.177 C4 N2 #4 O1 64 65 59 0 107.052 3.600 0.023 0.123 0.594 C1 N3 #5 H1 63 40 28 0 120.636 4.448 0.002 0.007 0.300 H1 N3 #5 C1 28 40 63 0 120.636 4.448 -0.002 -0.002 0.100 C1 N3 #5 H2 63 40 28 0 119.083 2.895 0.002 0.004 0.300 H2 N3 #5 C1 28 40 63 0 119.083 2.895 -0.001 0.000 0.100 H1 N3 #5 H2 28 40 28 0 113.213 4.053 -0.002 -0.002 0.094 H2 N3 #5 H1 28 40 28 0 113.213 4.053 -0.001 0.000 0.094 S1 C1 #6 N3 44 63 40 0 123.934 -1.947 0.042 -0.104 0.500 N3 C1 #6 S1 40 63 44 0 123.934 -1.947 0.002 -0.003 0.300 S1 C1 #6 C3 44 63 64 0 104.744 -3.736 0.042 -0.231 0.581 C3 C1 #6 S1 64 63 44 0 104.744 -3.736 -0.024 0.096 0.426 N3 C1 #6 C3 40 63 64 0 131.322 0.457 0.002 0.001 0.300 C3 C1 #6 N3 64 63 40 0 131.322 0.457 -0.024 -0.008 0.300 O1 C2 #7 N1 59 78 65 0 127.106 -1.269 0.007 -0.007 0.300 N1 C2 #7 O1 65 78 59 0 127.106 -1.269 0.003 -0.003 0.300 O1 C2 #7 C3 59 78 64 0 111.752 -16.719 0.007 -0.088 0.300 C3 C2 #7 O1 64 78 59 0 111.752 -16.719 -0.040 0.505 0.300 N1 C2 #7 C3 65 78 64 0 121.142 -10.388 0.003 -0.026 0.300 C3 C2 #7 N1 64 78 65 0 121.142 -10.388 -0.040 0.314 0.300 C1 C3 #8 C2 63 64 78 0 113.125 7.949 -0.024 -0.144 0.300 C2 C3 #8 C1 78 64 63 0 113.125 7.949 -0.040 -0.240 0.300 C1 C3 #8 C4 63 64 64 0 142.938 34.699 -0.024 -0.431 0.206 C4 C3 #8 C1 64 64 63 0 142.938 34.699 -0.008 -0.021 0.030 C2 C3 #8 C4 78 64 64 0 103.937 0.458 -0.040 -0.014 0.300 C4 C3 #8 C2 64 64 78 0 103.937 0.458 -0.008 -0.003 0.300 N2 C4 #9 C3 65 64 64 0 110.997 -2.573 0.023 -0.060 0.403 C3 C4 #9 N2 64 64 65 0 110.997 -2.573 -0.008 0.004 0.079 N2 C4 #9 C5 65 64 1 0 120.454 -0.186 0.023 -0.003 0.300 C5 C4 #9 N2 1 64 65 0 120.454 -0.186 0.010 -0.001 0.300 C3 C4 #9 C5 64 64 1 0 128.549 0.488 -0.008 -0.003 0.300 C5 C4 #9 C3 1 64 64 0 128.549 0.488 0.010 0.004 0.300 C4 C5 #10 H3 64 1 5 0 110.440 -0.017 0.010 0.000 0.300 H3 C5 #10 C4 5 1 64 0 110.440 -0.017 0.002 0.000 0.100 C4 C5 #10 H4 64 1 5 0 110.367 -0.090 0.010 -0.001 0.300 H4 C5 #10 C4 5 1 64 0 110.367 -0.090 0.002 0.000 0.100 C4 C5 #10 H5 64 1 5 0 111.671 1.214 0.010 0.009 0.300 H5 C5 #10 C4 5 1 64 0 111.671 1.214 0.002 0.001 0.100 H3 C5 #10 H4 5 1 5 0 108.337 -0.499 0.002 0.000 0.115 H4 C5 #10 H3 5 1 5 0 108.337 -0.499 0.002 0.000 0.115 H3 C5 #10 H5 5 1 5 0 107.926 -0.910 0.002 0.000 0.115 H5 C5 #10 H3 5 1 5 0 107.926 -0.910 0.002 0.000 0.115 H4 C5 #10 H5 5 1 5 0 107.988 -0.848 0.002 0.000 0.115 H5 C5 #10 H4 5 1 5 0 107.988 -0.848 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3190 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N3 H1 H2 #12 63 40 28 28 27.081 -0.113 -0.007 C1 N3 H2 H1 #11 63 40 28 28 -26.630 -0.109 -0.007 H1 N3 H2 C1 #6 28 40 28 63 25.228 -0.098 -0.007 S1 C1 N3 C3 #8 44 63 40 64 0.152 0.000 0.050 S1 C1 C3 N3 #5 44 63 64 40 -0.131 0.000 0.050 N3 C1 C3 S1 #1 40 63 64 44 0.168 0.000 0.050 O1 C2 N1 C3 #8 59 78 65 64 -0.117 0.000 0.045 O1 C2 C3 N1 #3 59 78 64 65 0.100 0.000 0.045 N1 C2 C3 O1 #2 65 78 64 59 -0.109 0.000 0.045 C1 C3 C2 C4 #9 63 64 78 64 -0.135 0.000 0.040 C1 C3 C4 C2 #7 63 64 64 78 0.205 0.000 0.040 C2 C3 C4 C1 #6 78 64 64 63 -0.128 0.000 0.040 N2 C4 C3 C5 #10 65 64 64 1 0.000 0.000 0.040 N2 C4 C5 C3 #8 65 64 1 64 0.000 0.000 0.040 C3 C4 C5 N2 #4 64 64 1 65 0.000 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3189 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #3 C2 #7 O1 44 65 78 59 0 -179.763 0.000 0.000 6.000 0.000 S1 N1 #3 C2 #7 C3 44 65 78 64 0 0.373 0.000 0.000 6.000 0.000 S1 C1 #6 N3 #5 H1 44 63 40 28 0 162.637 0.321 0.000 3.600 0.000 S1 C1 #6 N3 #5 H2 44 63 40 28 0 14.032 0.212 0.000 3.600 0.000 S1 C1 #6 C3 #8 C2 44 63 64 78 0 -0.396 0.000 0.000 7.000 0.000 S1 C1 #6 C3 #8 C4 44 63 64 64 0 179.380 0.001 0.000 7.000 0.000 O1 N2 #4 C4 #9 C3 59 65 64 64 0 0.291 0.000 0.000 7.000 0.000 O1 N2 #4 C4 #9 C5 59 65 64 1 0 -179.658 0.000 0.000 7.000 0.000 O1 C2 #7 C3 #8 C1 59 78 64 63 0 -179.858 0.000 0.000 6.000 0.000 O1 C2 #7 C3 #8 C4 59 78 64 64 0 0.281 0.000 0.000 6.000 0.000 N1 S1 #1 C1 #6 N3 65 44 63 40 0 -179.628 0.000 0.000 7.000 0.000 N1 S1 #1 C1 #6 C3 65 44 63 64 0 0.529 0.001 0.000 7.000 0.000 N1 C2 #7 O1 #2 N2 65 78 59 65 0 -179.990 0.000 0.000 3.600 0.000 N1 C2 #7 C3 #8 C1 65 78 64 63 0 0.025 0.000 0.000 6.000 0.000 N1 C2 #7 C3 #8 C4 65 78 64 64 0 -179.836 0.000 0.000 6.000 0.000 N2 O1 #2 C2 #7 C3 65 59 78 64 0 -0.116 0.000 0.000 3.600 0.000 N2 C4 #9 C3 #8 C1 65 64 64 63 0 179.860 0.000 0.000 7.000 0.000 N2 C4 #9 C3 #8 C2 65 64 64 78 0 -0.351 0.000 0.000 7.000 0.000 N2 C4 #9 C5 #10 H3 65 64 1 5 0 122.646 0.000 0.000 0.000 0.000 N2 C4 #9 C5 #10 H4 65 64 1 5 0 -117.586 0.000 0.000 0.000 0.000 N2 C4 #9 C5 #10 H5 65 64 1 5 0 2.545 0.000 0.000 0.000 0.000 N3 C1 #6 C3 #8 C2 40 63 64 78 0 179.778 0.000 0.000 7.000 0.000 N3 C1 #6 C3 #8 C4 40 63 64 64 0 -0.446 0.000 0.000 7.000 0.000 C1 S1 #1 N1 #3 C2 63 44 65 78 0 -0.505 0.001 0.000 7.000 0.000 C1 C3 #8 C4 #9 C5 63 64 64 1 0 -0.195 0.000 0.000 7.000 0.000 C2 O1 #2 N2 #4 C4 78 59 65 64 0 -0.108 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 78 64 64 1 0 179.593 0.000 0.000 7.000 0.000 C3 C1 #6 N3 #5 H1 64 63 40 28 0 -17.566 0.328 0.000 3.600 0.000 C3 C1 #6 N3 #5 H2 64 63 40 28 0 -166.171 0.206 0.000 3.600 0.000 C3 C4 #9 C5 #10 H3 64 64 1 5 0 -57.293 0.000 0.000 0.000 0.000 C3 C4 #9 C5 #10 H4 64 64 1 5 0 62.474 0.000 0.000 0.000 0.000 C3 C4 #9 C5 #10 H5 64 64 1 5 0 -177.395 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.0708 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 20.400 0.640 7.519 -6.879 18.694 1.066 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 3.743 -0.077 0.294 -0.370 -0.571 4.040 0.113 N2 #4 S1 #1 4.471 -0.111 0.051 -0.163 -5.438 4.162 0.130 N2 #4 N1 #3 3.502 -0.019 0.267 -0.286 15.157 3.890 0.072 N3 #5 N1 #3 3.908 -0.072 0.068 -0.140 29.354 3.890 0.072 C1 #6 O1 #2 3.493 -0.004 0.252 -0.256 -0.419 3.916 0.061 C1 #6 N2 #4 3.633 -0.011 0.267 -0.278 -3.436 4.055 0.068 C2 #7 N3 #5 3.604 0.001 0.294 -0.293 -29.465 4.055 0.068 C4 #9 S1 #1 3.882 -0.050 0.460 -0.510 1.234 4.286 0.134 C4 #9 N1 #3 3.449 0.104 0.493 -0.389 -4.049 4.055 0.068 C4 #9 N3 #5 3.373 0.186 0.636 -0.449 -6.933 4.055 0.068 C5 #10 S1 #1 5.002 -0.067 0.012 -0.079 2.150 4.180 0.128 C5 #10 O1 #2 3.644 -0.065 0.095 -0.160 -0.587 3.747 0.067 C5 #10 N3 #5 3.652 -0.052 0.167 -0.219 -14.351 3.914 0.070 C5 #10 C1 #6 3.428 0.139 0.548 -0.409 1.607 4.075 0.067 C5 #10 C2 #7 3.652 -0.011 0.261 -0.272 5.955 4.075 0.067 H1 #11 C3 #8 2.780 0.127 0.360 -0.233 -0.458 3.403 0.031 H1 #11 C4 #9 3.288 -0.030 0.049 -0.078 4.290 3.403 0.031 H1 #11 C5 #10 3.159 -0.031 0.052 -0.084 7.492 3.276 0.033 H2 #12 S1 #1 2.897 -0.028 0.019 -0.047 6.108 2.793 0.030 H2 #12 C3 #8 3.328 -0.031 0.042 -0.072 -0.383 3.403 0.031 H3 #13 N2 #4 3.196 -0.006 0.115 -0.121 0.000 3.563 0.030 H3 #13 N3 #5 3.449 -0.029 0.045 -0.073 0.000 3.563 0.030 H3 #13 C1 #6 3.473 -0.013 0.074 -0.087 0.000 3.793 0.025 H3 #13 C3 #8 2.924 0.262 0.527 -0.265 0.000 3.793 0.025 H3 #13 H1 #11 2.929 -0.020 0.011 -0.031 0.000 2.792 0.021 H4 #14 N2 #4 3.167 0.000 0.129 -0.128 0.000 3.563 0.030 H4 #14 N3 #5 3.518 -0.030 0.035 -0.065 0.000 3.563 0.030 H4 #14 C1 #6 3.527 -0.018 0.061 -0.079 0.000 3.793 0.025 H4 #14 C3 #8 2.953 0.226 0.475 -0.249 0.000 3.793 0.025 H4 #14 H1 #11 2.837 -0.021 0.017 -0.038 0.000 2.792 0.021 H5 #15 N2 #4 2.576 0.729 1.213 -0.484 0.000 3.563 0.030 H5 #15 C3 #8 3.481 -0.014 0.072 -0.086 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: MYCENON (INHIBITOR OF ISOCITRATE LYASE) 981051417 New Structure Name/Conformational Index: JIGRAS RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL O1 #4 O=CR O2 #5 OC=C O3 #6 O=CR C1 #7 C=C C2 #8 C=OR C3 #9 C=C C4 #10 C=C C5 #11 C=OR C6 #12 C=C C7 #13 CSP C8 #14 CSP C9 #15 C=C C10 #16 C=C C11 #17 CR H1 #18 HOCC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 O1 #4 7 O2 #5 6 O3 #6 7 C1 #7 2 C2 #8 3 C3 #9 2 C4 #10 2 C5 #11 3 C6 #12 2 C7 #13 4 C8 #14 4 C9 #15 2 C10 #16 2 C11 #17 1 H1 #18 29 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 O1 #4 0.000 O2 #5 0.000 O3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.140 CL2 #2 -0.140 CL3 #3 -0.140 O1 #4 -0.570 O2 #5 -0.527 O3 #6 -0.570 C1 #7 0.154 C2 #8 0.541 C3 #9 0.091 C4 #10 0.154 C5 #11 0.541 C6 #12 0.079 C7 #13 -0.065 C8 #14 -0.065 C9 #15 -0.073 C10 #16 -0.010 C11 #17 0.138 H1 #18 0.450 H2 #19 0.150 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 46.95941 Bond Stretching 1.15802 Angle Bending 8.07841 Out-of-Plane Bending 0.00000 Stretch-Bend 0.48853 Bond Torsion Rotatable Bonds -1.46652 Ring Bonds 0.00000 Total Torsion -1.46652 Nonbonded vdW Repulsion 44.16621 vdW Attraction -24.63190 Net vdW 19.53431 Electrostatic 19.16666 RMS gradient = 4.57E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #7 12 2 0 1.735 1.720 0.015 0.054 3.390 CL2 #2 C4 #10 12 2 0 1.729 1.720 0.009 0.021 3.390 CL3 #3 C10 #16 12 2 0 1.714 1.720 -0.006 0.010 3.390 O1 #4 C2 #8 7 3 0 1.229 1.222 0.007 0.040 12.950 O2 #5 C3 #9 6 2 0 1.388 1.373 0.015 0.088 5.520 O2 #5 H1 #18 6 29 0 0.982 0.973 0.009 0.050 7.839 O3 #6 C5 #11 7 3 0 1.228 1.222 0.006 0.034 12.950 C1 #7 C2 #8 2 3 1 1.482 1.468 0.014 0.059 4.565 C1 #7 C6 #12 2 2 0 1.341 1.333 0.008 0.042 9.505 C2 #8 C3 #9 3 2 1 1.482 1.468 0.014 0.062 4.565 C3 #9 C4 #10 2 2 0 1.337 1.333 0.004 0.009 9.505 C4 #10 C5 #11 2 3 1 1.486 1.468 0.018 0.104 4.565 C5 #11 C6 #12 3 2 1 1.494 1.468 0.026 0.217 4.565 C6 #12 C7 #13 2 4 1 1.429 1.415 0.014 0.079 5.657 C7 #13 C8 #14 4 4 0 1.201 1.200 0.001 0.001 15.206 C8 #14 C9 #15 4 2 1 1.430 1.415 0.015 0.086 5.657 C9 #15 C10 #16 2 2 0 1.341 1.333 0.008 0.045 9.505 C9 #15 C11 #17 2 1 0 1.504 1.482 0.022 0.150 4.539 C10 #16 H2 #19 2 5 0 1.085 1.083 0.002 0.001 5.170 C11 #17 H3 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #17 H4 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #17 H5 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.1580 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 O2 #5 H1 2 6 29 0 106.092 105.727 0.365 0.002 0.816 CL1 C1 #7 C2 12 2 3 1 115.597 114.732 0.865 0.016 0.997 CL1 C1 #7 C6 12 2 2 0 122.831 120.132 2.699 0.146 0.931 C2 C1 #7 C6 3 2 2 1 121.572 111.297 10.275 1.171 0.545 O1 C2 #8 C1 7 3 2 1 123.975 122.623 1.352 0.037 0.936 O1 C2 #8 C3 7 3 2 1 117.850 122.623 -4.773 0.483 0.936 C1 C2 #8 C3 2 3 2 2 118.175 112.562 5.613 0.648 0.976 O2 C3 #9 C2 6 2 3 1 116.610 116.738 -0.128 0.000 1.142 O2 C3 #9 C4 6 2 2 0 122.770 121.267 1.503 0.055 1.117 C2 C3 #9 C4 3 2 2 1 120.620 111.297 9.323 0.971 0.545 CL2 C4 #10 C3 12 2 2 0 121.477 120.132 1.345 0.037 0.931 CL2 C4 #10 C5 12 2 3 1 116.909 114.732 2.177 0.102 0.997 C3 C4 #10 C5 2 2 3 1 121.614 111.297 10.317 1.180 0.545 O3 C5 #11 C4 7 3 2 1 121.700 122.623 -0.923 0.018 0.936 O3 C5 #11 C6 7 3 2 1 120.568 122.623 -2.055 0.088 0.936 C4 C5 #11 C6 2 3 2 2 117.732 112.562 5.170 0.551 0.976 C1 C6 #12 C5 2 2 3 1 120.288 111.297 8.991 0.905 0.545 C1 C6 #12 C7 2 2 4 1 121.836 121.053 0.783 0.012 0.902 C5 C6 #12 C7 3 2 4 2 117.876 119.739 -1.863 0.068 0.878 C6 C7 #13 C8 2 4 4 1 179.349 180.000 -0.651 0.004 0.432 C7 C8 #14 C9 4 4 2 1 179.785 180.000 -0.215 0.000 0.432 C8 C9 #15 C10 4 2 2 1 117.530 121.053 -3.523 0.251 0.902 C8 C9 #15 C11 4 2 1 1 117.472 121.613 -4.141 0.327 0.846 C10 C9 #15 C11 2 2 1 0 124.998 122.141 2.857 0.118 0.672 CL3 C10 #16 C9 12 2 2 0 125.784 120.132 5.652 0.626 0.931 CL3 C10 #16 H2 12 2 5 0 110.843 110.650 0.193 0.001 0.622 C9 C10 #16 H2 2 2 5 0 123.373 121.004 2.369 0.065 0.535 C9 C11 #17 H3 2 1 5 0 113.509 110.292 3.217 0.140 0.632 C9 C11 #17 H4 2 1 5 0 110.136 110.292 -0.156 0.000 0.632 C9 C11 #17 H5 2 1 5 0 110.137 110.292 -0.155 0.000 0.632 H3 C11 #17 H4 5 1 5 0 107.344 108.836 -1.492 0.025 0.516 H3 C11 #17 H5 5 1 5 0 107.348 108.836 -1.488 0.025 0.516 H4 C11 #17 H5 5 1 5 0 108.178 108.836 -0.658 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 8.0784 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 O2 #5 H1 2 6 29 0 106.092 0.365 0.015 0.004 0.259 H1 O2 #5 C3 29 6 2 0 106.092 0.365 0.009 0.001 0.163 CL1 C1 #7 C2 12 2 3 1 115.597 0.865 0.015 0.016 0.500 C2 C1 #7 CL1 3 2 12 1 115.597 0.865 0.014 0.009 0.300 CL1 C1 #7 C6 12 2 2 0 122.831 2.699 0.015 0.051 0.500 C6 C1 #7 CL1 2 2 12 0 122.831 2.699 0.008 0.016 0.300 C2 C1 #7 C6 3 2 2 2 121.572 10.275 0.014 0.039 0.112 C6 C1 #7 C2 2 2 3 2 121.572 10.275 0.008 0.032 0.155 O1 C2 #8 C1 7 3 2 1 123.975 1.352 0.007 0.018 0.794 C1 C2 #8 O1 2 3 7 1 123.975 1.352 0.014 0.010 0.214 O1 C2 #8 C3 7 3 2 1 117.850 -4.773 0.007 -0.063 0.794 C3 C2 #8 O1 2 3 7 1 117.850 -4.773 0.014 -0.036 0.214 C1 C2 #8 C3 2 3 2 3 118.175 5.613 0.014 0.058 0.300 C3 C2 #8 C1 2 3 2 3 118.175 5.613 0.014 0.059 0.300 O2 C3 #9 C2 6 2 3 1 116.610 -0.128 0.015 -0.001 0.300 C2 C3 #9 O2 3 2 6 1 116.610 -0.128 0.014 -0.001 0.300 O2 C3 #9 C4 6 2 2 0 122.770 1.503 0.015 0.033 0.576 C4 C3 #9 O2 2 2 6 0 122.770 1.503 0.004 0.002 0.118 C2 C3 #9 C4 3 2 2 2 120.620 9.323 0.014 0.037 0.112 C4 C3 #9 C2 2 2 3 2 120.620 9.323 0.004 0.013 0.155 CL2 C4 #10 C3 12 2 2 0 121.477 1.345 0.009 0.016 0.500 C3 C4 #10 CL2 2 2 12 0 121.477 1.345 0.004 0.004 0.300 CL2 C4 #10 C5 12 2 3 1 116.909 2.177 0.009 0.026 0.500 C5 C4 #10 CL2 3 2 12 1 116.909 2.177 0.018 0.030 0.300 C3 C4 #10 C5 2 2 3 2 121.614 10.317 0.004 0.015 0.155 C5 C4 #10 C3 3 2 2 2 121.614 10.317 0.018 0.053 0.112 O3 C5 #11 C4 7 3 2 1 121.700 -0.923 0.006 -0.011 0.794 C4 C5 #11 O3 2 3 7 1 121.700 -0.923 0.018 -0.009 0.214 O3 C5 #11 C6 7 3 2 1 120.568 -2.055 0.006 -0.025 0.794 C6 C5 #11 O3 2 3 7 1 120.568 -2.055 0.026 -0.029 0.214 C4 C5 #11 C6 2 3 2 3 117.732 5.170 0.018 0.070 0.300 C6 C5 #11 C4 2 3 2 3 117.732 5.170 0.026 0.103 0.300 C1 C6 #12 C5 2 2 3 2 120.288 8.991 0.008 0.028 0.155 C5 C6 #12 C1 3 2 2 2 120.288 8.991 0.026 0.067 0.112 C1 C6 #12 C7 2 2 4 2 121.836 0.783 0.008 0.005 0.300 C7 C6 #12 C1 4 2 2 2 121.836 0.783 0.014 0.008 0.300 C5 C6 #12 C7 3 2 4 3 117.876 -1.863 0.026 -0.037 0.300 C7 C6 #12 C5 4 2 3 3 117.876 -1.863 0.014 -0.020 0.300 C8 C9 #15 C10 4 2 2 2 117.530 -3.523 0.015 -0.039 0.300 C10 C9 #15 C8 2 2 4 2 117.530 -3.523 0.008 -0.022 0.300 C8 C9 #15 C11 4 2 1 2 117.472 -4.141 0.015 -0.046 0.300 C11 C9 #15 C8 1 2 4 2 117.472 -4.141 0.022 -0.068 0.300 C10 C9 #15 C11 2 2 1 0 124.998 2.857 0.008 0.012 0.207 C11 C9 #15 C10 1 2 2 0 124.998 2.857 0.022 0.032 0.203 CL3 C10 #16 C9 12 2 2 0 125.784 5.652 -0.006 -0.046 0.500 C9 C10 #16 CL3 2 2 12 0 125.784 5.652 0.008 0.035 0.300 CL3 C10 #16 H2 12 2 5 0 110.843 0.193 -0.006 -0.001 0.350 H2 C10 #16 CL3 5 2 12 0 110.843 0.193 0.002 0.000 0.050 C9 C10 #16 H2 2 2 5 0 123.373 2.369 0.008 0.010 0.207 H2 C10 #16 C9 5 2 2 0 123.373 2.369 0.002 0.002 0.157 C9 C11 #17 H3 2 1 5 0 113.509 3.217 0.022 0.041 0.234 H3 C11 #17 C9 5 1 2 0 113.509 3.217 0.000 0.000 0.088 C9 C11 #17 H4 2 1 5 0 110.136 -0.156 0.022 -0.002 0.234 H4 C11 #17 C9 5 1 2 0 110.136 -0.156 0.003 0.000 0.088 C9 C11 #17 H5 2 1 5 0 110.137 -0.155 0.022 -0.002 0.234 H5 C11 #17 C9 5 1 2 0 110.137 -0.155 0.003 0.000 0.088 H3 C11 #17 H4 5 1 5 0 107.344 -1.492 0.000 0.000 0.115 H4 C11 #17 H3 5 1 5 0 107.344 -1.492 0.003 -0.001 0.115 H3 C11 #17 H5 5 1 5 0 107.348 -1.488 0.000 0.000 0.115 H5 C11 #17 H3 5 1 5 0 107.348 -1.488 0.003 -0.001 0.115 H4 C11 #17 H5 5 1 5 0 108.178 -0.658 0.003 -0.001 0.115 H5 C11 #17 H4 5 1 5 0 108.178 -0.658 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4885 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- CL1 C1 C2 C6 #12 12 2 3 2 0.000 0.000 0.020 CL1 C1 C6 C2 #8 12 2 2 3 0.000 0.000 0.020 C2 C1 C6 CL1 #1 3 2 2 12 0.000 0.000 0.020 O1 C2 C1 C3 #9 7 3 2 2 0.000 0.000 0.130 O1 C2 C3 C1 #7 7 3 2 2 0.000 0.000 0.130 C1 C2 C3 O1 #4 2 3 2 7 0.000 0.000 0.130 O2 C3 C2 C4 #10 6 2 3 2 0.000 0.000 0.020 O2 C3 C4 C2 #8 6 2 2 3 0.000 0.000 0.020 C2 C3 C4 O2 #5 3 2 2 6 0.000 0.000 0.020 CL2 C4 C3 C5 #11 12 2 2 3 0.000 0.000 0.020 CL2 C4 C5 C3 #9 12 2 3 2 0.000 0.000 0.020 C3 C4 C5 CL2 #2 2 2 3 12 0.000 0.000 0.020 O3 C5 C4 C6 #12 7 3 2 2 0.000 0.000 0.130 O3 C5 C6 C4 #10 7 3 2 2 0.000 0.000 0.130 C4 C5 C6 O3 #6 2 3 2 7 0.000 0.000 0.130 C1 C6 C5 C7 #13 2 2 3 4 0.000 0.000 0.020 C1 C6 C7 C5 #11 2 2 4 3 0.000 0.000 0.020 C5 C6 C7 C1 #7 3 2 4 2 0.000 0.000 0.020 C8 C9 C10 C11 #17 4 2 2 1 0.000 0.000 0.020 C8 C9 C11 C10 #16 4 2 1 2 0.000 0.000 0.020 C10 C9 C11 C8 #14 2 2 1 4 0.000 0.000 0.020 CL3 C10 C9 H2 #19 12 2 2 5 0.000 0.000 0.020 CL3 C10 H2 C9 #15 12 2 5 2 0.000 0.000 0.020 C9 C10 H2 CL3 #3 2 2 5 12 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #7 C2 #8 O1 12 2 3 7 1 -0.004 0.000 0.000 2.500 0.000 CL1 C1 #7 C2 #8 C3 12 2 3 2 1 179.996 0.000 0.000 2.500 0.000 CL1 C1 #7 C6 #12 C5 12 2 2 3 0 -179.999 0.000 0.000 12.000 0.000 CL1 C1 #7 C6 #12 C7 12 2 2 4 0 -0.001 0.000 0.000 12.000 0.000 CL2 C4 #10 C3 #9 O2 12 2 2 6 0 0.003 0.000 0.000 12.000 0.000 CL2 C4 #10 C3 #9 C2 12 2 2 3 0 179.997 0.000 0.000 12.000 0.000 CL2 C4 #10 C5 #11 O3 12 2 3 7 1 0.004 0.000 0.000 2.500 0.000 CL2 C4 #10 C5 #11 C6 12 2 3 2 1 -179.999 0.000 0.000 2.500 0.000 CL3 C10 #16 C9 #15 C8 12 2 2 4 0 -179.999 0.000 0.000 12.000 0.000 CL3 C10 #16 C9 #15 C11 12 2 2 1 0 -0.002 0.000 0.000 12.000 0.000 O1 C2 #8 C1 #7 C6 7 3 2 2 1 179.999 0.000 0.362 1.978 0.000 O1 C2 #8 C3 #9 O2 7 3 2 6 1 -0.002 0.000 0.000 2.500 0.000 O1 C2 #8 C3 #9 C4 7 3 2 2 1 -179.997 0.000 0.362 1.978 0.000 O2 C3 #9 C2 #8 C1 6 2 3 2 1 179.997 0.000 0.000 2.500 0.000 O2 C3 #9 C4 #10 C5 6 2 2 3 0 -179.996 0.000 0.000 12.000 0.000 O3 C5 #11 C4 #10 C3 7 3 2 2 1 -179.998 0.000 0.362 1.978 0.000 O3 C5 #11 C6 #12 C1 7 3 2 2 1 179.999 0.000 0.362 1.978 0.000 O3 C5 #11 C6 #12 C7 7 3 2 4 1 0.002 0.000 0.000 2.500 0.000 C1 C2 #8 C3 #9 C4 2 3 2 2 1 0.003 0.000 0.000 2.500 0.000 C1 C6 #12 C5 #11 C4 2 2 3 2 1 0.003 0.000 0.000 2.500 0.000 C2 C1 #7 C6 #12 C5 3 2 2 3 0 -0.002 0.000 0.000 12.000 0.000 C2 C1 #7 C6 #12 C7 3 2 2 4 0 179.996 0.000 0.000 12.000 0.000 C2 C3 #9 O2 #5 H1 3 2 6 29 2 0.005 0.000 0.000 3.600 0.000 C2 C3 #9 C4 #10 C5 3 2 2 3 0 -0.002 0.000 0.000 12.000 0.000 C3 C2 #8 C1 #7 C6 2 3 2 2 1 -0.001 0.000 0.000 2.500 0.000 C3 C4 #10 C5 #11 C6 2 2 3 2 1 -0.001 0.000 0.000 2.500 0.000 C4 C3 #9 O2 #5 H1 2 2 6 29 0 179.999 0.000 -0.215 2.810 -0.456 C4 C5 #11 C6 #12 C7 2 3 2 4 1 -179.995 0.000 0.000 2.500 0.000 C8 C9 #15 C10 #16 H2 4 2 2 5 0 0.004 0.000 0.000 12.000 0.000 C8 C9 #15 C11 #17 H3 4 2 1 5 2 179.999 0.000 0.000 0.000 0.000 C8 C9 #15 C11 #17 H4 4 2 1 5 2 -59.620 0.000 0.000 0.000 0.000 C8 C9 #15 C11 #17 H5 4 2 1 5 2 59.613 0.000 0.000 0.000 0.000 C10 C9 #15 C11 #17 H3 2 2 1 5 0 0.002 -0.034 0.501 -0.410 -0.535 C10 C9 #15 C11 #17 H4 2 2 1 5 0 120.383 -0.716 0.501 -0.410 -0.535 C10 C9 #15 C11 #17 H5 2 2 1 5 0 -120.384 -0.716 0.501 -0.410 -0.535 C11 C9 #15 C10 #16 H2 1 2 2 5 0 -180.000 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -1.4665 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 37.234 19.534 44.166 -24.632 19.167 -1.467 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 CL1 #1 2.968 1.340 2.714 -1.374 6.584 3.845 0.128 O2 #5 CL2 #2 3.007 1.234 2.579 -1.345 6.008 3.866 0.132 O2 #5 O1 #4 2.682 0.981 1.878 -0.896 27.367 3.526 0.076 O3 #6 CL2 #2 2.956 1.422 2.832 -1.410 6.611 3.845 0.128 C1 #7 CL2 #2 4.593 -0.103 0.036 -0.138 -1.546 4.142 0.136 C1 #7 O2 #5 3.788 -0.059 0.102 -0.161 -5.278 3.936 0.063 C1 #7 O3 #6 3.567 -0.028 0.196 -0.224 -6.061 3.916 0.061 C2 #8 CL2 #2 4.066 -0.136 0.125 -0.261 -4.585 4.038 0.136 C2 #8 O3 #6 4.099 -0.054 0.023 -0.077 -24.693 3.776 0.066 C3 #9 CL1 #1 4.103 -0.136 0.154 -0.290 -0.765 4.142 0.136 C3 #9 O3 #6 3.576 -0.030 0.190 -0.220 -3.567 3.916 0.061 C4 #10 CL1 #1 4.596 -0.103 0.035 -0.138 -1.545 4.142 0.136 C4 #10 O1 #4 3.534 -0.019 0.219 -0.237 -6.115 3.916 0.061 C4 #10 C1 #7 2.866 3.076 4.653 -1.577 2.036 4.193 0.068 C5 #11 CL1 #1 4.095 -0.135 0.114 -0.249 -4.553 4.038 0.136 C5 #11 O1 #4 4.098 -0.054 0.023 -0.077 -24.697 3.776 0.066 C5 #11 O2 #5 3.760 -0.067 0.077 -0.144 -18.633 3.799 0.067 C5 #11 C2 #8 2.870 1.734 2.862 -1.129 24.978 3.984 0.068 C6 #12 CL2 #2 4.122 -0.136 0.145 -0.281 -0.664 4.142 0.136 C6 #12 O1 #4 3.593 -0.034 0.179 -0.213 -3.094 3.916 0.061 C6 #12 O2 #5 4.273 -0.052 0.022 -0.073 -3.213 3.936 0.063 C6 #12 C3 #9 2.888 2.848 4.352 -1.504 0.613 4.193 0.068 C7 #13 CL1 #1 3.045 2.581 4.519 -1.938 0.732 4.122 0.137 C7 #13 O3 #6 2.795 1.629 2.675 -1.046 3.244 3.889 0.062 C7 #13 C2 #8 3.791 -0.049 0.166 -0.215 -2.281 4.073 0.067 C7 #13 C3 #9 4.315 -0.065 0.044 -0.109 -0.450 4.174 0.068 C7 #13 C4 #10 3.847 -0.042 0.189 -0.231 -0.641 4.174 0.068 C8 #14 CL1 #1 3.760 -0.066 0.431 -0.497 0.793 4.122 0.137 C8 #14 CL3 #3 4.011 -0.133 0.193 -0.326 0.558 4.122 0.137 C8 #14 O3 #6 3.571 -0.036 0.180 -0.215 3.397 3.889 0.062 C8 #14 C1 #7 3.531 0.121 0.524 -0.402 -0.698 4.174 0.068 C8 #14 C5 #11 3.576 0.023 0.336 -0.314 -2.416 4.073 0.067 C9 #15 CL1 #1 4.870 -0.078 0.016 -0.094 0.692 4.142 0.136 C9 #15 C6 #12 4.060 -0.065 0.102 -0.167 -0.352 4.193 0.068 C10 #16 C6 #12 4.822 -0.043 0.011 -0.054 -0.054 4.193 0.068 C10 #16 C7 #13 3.460 0.201 0.660 -0.459 0.046 4.174 0.068 C11 #17 CL3 #3 3.210 0.825 1.991 -1.166 -1.478 4.017 0.136 C11 #17 C7 #13 3.584 0.009 0.307 -0.298 -0.616 4.053 0.067 H1 #18 O1 #4 2.121 0.013 0.109 -0.095 -39.233 2.443 0.019 H1 #18 C2 #8 2.355 0.930 1.508 -0.578 25.217 3.299 0.033 H1 #18 C4 #10 3.156 -0.022 0.081 -0.102 5.398 3.403 0.031 H2 #19 C7 #13 3.459 -0.015 0.072 -0.087 -0.923 3.763 0.025 H2 #19 C8 #14 2.624 0.925 1.439 -0.514 -0.908 3.763 0.025 H2 #19 C11 #17 3.523 -0.028 0.037 -0.065 1.445 3.599 0.028 H3 #20 CL3 #3 2.746 0.980 1.720 -0.740 0.000 3.713 0.053 H3 #20 C8 #14 3.452 -0.014 0.074 -0.088 0.000 3.763 0.025 H3 #20 C10 #16 2.711 0.690 1.120 -0.431 0.000 3.793 0.025 H4 #21 CL3 #3 3.952 -0.046 0.023 -0.070 0.000 3.713 0.053 H4 #21 C7 #13 3.698 -0.025 0.031 -0.056 0.000 3.763 0.025 H4 #21 C8 #14 2.793 0.446 0.791 -0.345 0.000 3.763 0.025 H4 #21 C10 #16 3.230 0.036 0.176 -0.140 0.000 3.793 0.025 H5 #22 CL3 #3 3.952 -0.046 0.023 -0.070 0.000 3.713 0.053 H5 #22 C7 #13 3.698 -0.025 0.031 -0.056 0.000 3.763 0.025 H5 #22 C8 #14 2.793 0.446 0.791 -0.345 0.000 3.763 0.025 H5 #22 C10 #16 3.230 0.036 0.176 -0.140 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (E)-ACETONITROLIC ACID (AT 185 DEG.K) 981051417 New Structure Name/Conformational Index: JIHVEB ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2N N1 #2 NO2 O2 #3 O2N C1 #4 C=N N2 #5 N=C C2 #6 CR O3 #7 -O- H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 N1 #2 45 O2 #3 32 C1 #4 3 N2 #5 9 C2 #6 1 O3 #7 6 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 0.000 O2 #3 0.000 C1 #4 0.000 N2 #5 0.000 C2 #6 0.000 O3 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.520 N1 #2 0.875 O2 #3 -0.520 C1 #4 0.554 N2 #5 -0.513 C2 #6 0.061 O3 #7 -0.337 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 83.07173 Bond Stretching 0.39804 Angle Bending 8.02486 Out-of-Plane Bending 0.09544 Stretch-Bend 0.59254 Bond Torsion Rotatable Bonds 3.90963 Ring Bonds 0.00000 Total Torsion 3.90963 Nonbonded vdW Repulsion 13.43761 vdW Attraction -6.85317 Net vdW 6.58444 Electrostatic 63.46678 RMS gradient = 2.17E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #2 32 45 0 1.240 1.233 0.007 0.032 9.420 N1 #2 O2 #3 45 32 0 1.240 1.233 0.007 0.037 9.420 N1 #2 C1 #4 45 3 0 1.468 1.440 0.028 0.241 4.531 C1 #4 N2 #5 3 9 0 1.299 1.290 0.009 0.055 10.077 C1 #4 C2 #6 3 1 0 1.490 1.492 -0.002 0.002 4.190 N2 #5 O3 #7 9 6 0 1.402 1.395 0.007 0.014 4.491 C2 #6 H1 #8 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 H2 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #6 H3 #10 1 5 0 1.094 1.093 0.001 0.000 4.766 O3 #7 H4 #11 6 21 0 0.978 0.972 0.006 0.018 7.794 TOTAL BOND STRAIN ENERGY = 0.3980 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #2 O2 32 45 32 0 125.570 128.036 -2.466 0.199 1.467 O1 N1 #2 C1 32 45 3 0 118.358 115.589 2.769 0.221 1.343 O2 N1 #2 C1 32 45 3 0 116.051 115.589 0.462 0.006 1.343 N1 C1 #4 N2 45 3 9 0 111.881 102.140 9.741 2.902 1.497 N1 C1 #4 C2 45 3 1 0 117.663 109.019 8.644 1.742 1.132 N2 C1 #4 C2 9 3 1 0 130.368 119.788 10.580 2.223 0.978 C1 N2 #5 O3 3 9 6 0 110.804 106.872 3.932 0.521 1.579 C1 C2 #6 H1 3 1 5 0 111.020 108.385 2.635 0.097 0.650 C1 C2 #6 H2 3 1 5 0 110.597 108.385 2.212 0.069 0.650 C1 C2 #6 H3 3 1 5 0 109.193 108.385 0.808 0.009 0.650 H1 C2 #6 H2 5 1 5 0 107.968 108.836 -0.868 0.009 0.516 H1 C2 #6 H3 5 1 5 0 109.201 108.836 0.365 0.002 0.516 H2 C2 #6 H3 5 1 5 0 108.817 108.836 -0.019 0.000 0.516 N2 O3 #7 H4 9 6 21 0 102.621 101.592 1.029 0.026 1.115 TOTAL ANGLE STRAIN ENERGY = 8.0249 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #2 O2 32 45 32 0 125.570 -2.466 0.007 -0.013 0.300 O2 N1 #2 O1 32 45 32 0 125.570 -2.466 0.007 -0.014 0.300 O1 N1 #2 C1 32 45 3 0 118.358 2.769 0.007 0.014 0.300 C1 N1 #2 O1 3 45 32 0 118.358 2.769 0.028 0.058 0.300 O2 N1 #2 C1 32 45 3 0 116.051 0.462 0.007 0.003 0.300 C1 N1 #2 O2 3 45 32 0 116.051 0.462 0.028 0.010 0.300 N1 C1 #4 N2 45 3 9 0 111.881 9.741 0.028 0.205 0.300 N2 C1 #4 N1 9 3 45 0 111.881 9.741 0.009 0.064 0.300 N1 C1 #4 C2 45 3 1 0 117.663 8.644 0.028 0.182 0.300 C2 C1 #4 N1 1 3 45 0 117.663 8.644 -0.002 -0.016 0.300 N2 C1 #4 C2 9 3 1 0 130.368 10.580 0.009 0.070 0.300 C2 C1 #4 N2 1 3 9 0 130.368 10.580 -0.002 -0.019 0.300 C1 N2 #5 O3 3 9 6 0 110.804 3.932 0.009 0.026 0.300 O3 N2 #5 C1 6 9 3 0 110.804 3.932 0.007 0.019 0.300 C1 C2 #6 H1 3 1 5 0 111.020 2.635 -0.002 -0.002 0.157 H1 C2 #6 C1 5 1 3 0 111.020 2.635 0.001 0.000 0.115 C1 C2 #6 H2 3 1 5 0 110.597 2.212 -0.002 -0.002 0.157 H2 C2 #6 C1 5 1 3 0 110.597 2.212 0.000 0.000 0.115 C1 C2 #6 H3 3 1 5 0 109.193 0.808 -0.002 -0.001 0.157 H3 C2 #6 C1 5 1 3 0 109.193 0.808 0.001 0.000 0.115 H1 C2 #6 H2 5 1 5 0 107.968 -0.868 0.001 0.000 0.115 H2 C2 #6 H1 5 1 5 0 107.968 -0.868 0.000 0.000 0.115 H1 C2 #6 H3 5 1 5 0 109.201 0.365 0.001 0.000 0.115 H3 C2 #6 H1 5 1 5 0 109.201 0.365 0.001 0.000 0.115 H2 C2 #6 H3 5 1 5 0 108.817 -0.019 0.000 0.000 0.115 H3 C2 #6 H2 5 1 5 0 108.817 -0.019 0.001 0.000 0.115 N2 O3 #7 H4 9 6 21 0 102.621 1.029 0.007 0.005 0.300 H4 O3 #7 N2 21 6 9 0 102.621 1.029 0.006 0.001 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5925 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 O2 C1 #4 32 45 32 3 1.514 0.008 0.150 O1 N1 C1 O2 #3 32 45 3 32 -1.399 0.006 0.150 O2 N1 C1 O1 #1 32 45 3 32 1.370 0.006 0.150 N1 C1 N2 C2 #6 45 3 9 1 2.716 0.021 0.130 N1 C1 C2 N2 #5 45 3 1 9 -2.846 0.023 0.130 N2 C1 C2 N1 #2 9 3 1 45 3.308 0.031 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0954 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #2 C1 #4 N2 32 45 3 9 0 -32.839 0.529 0.000 1.800 0.000 O1 N1 #2 C1 #4 C2 32 45 3 1 0 150.228 0.444 0.000 1.800 0.000 N1 C1 #4 N2 #5 O3 45 3 9 6 0 -177.697 0.026 0.000 16.000 0.000 N1 C1 #4 C2 #6 H1 45 3 1 5 0 -32.657 0.246 0.000 0.400 0.300 N1 C1 #4 C2 #6 H2 45 3 1 5 0 -152.489 0.216 0.000 0.400 0.300 N1 C1 #4 C2 #6 H3 45 3 1 5 0 87.796 0.532 0.000 0.400 0.300 O2 N1 #2 C1 #4 N2 32 45 3 9 0 148.718 0.485 0.000 1.800 0.000 O2 N1 #2 C1 #4 C2 32 45 3 1 0 -28.215 0.402 0.000 1.800 0.000 C1 N2 #5 O3 #7 H4 3 9 6 21 0 -179.063 0.001 0.000 3.600 0.000 N2 C1 #4 C2 #6 H1 9 3 1 5 0 151.079 0.235 0.000 0.400 0.300 N2 C1 #4 C2 #6 H2 9 3 1 5 0 31.247 0.248 0.000 0.400 0.300 N2 C1 #4 C2 #6 H3 9 3 1 5 0 -88.468 0.538 0.000 0.400 0.300 C2 C1 #4 N2 #5 O3 1 3 9 6 0 -1.262 0.008 0.000 16.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.9096 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 73.961 6.584 13.438 -6.853 63.467 3.910 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #5 O1 #1 2.625 2.301 3.670 -1.369 24.839 3.709 0.073 N2 #5 O2 #3 3.350 -0.024 0.261 -0.285 19.539 3.709 0.073 C2 #6 O1 #1 3.603 -0.061 0.133 -0.194 -2.162 3.795 0.069 C2 #6 O2 #3 2.776 1.476 2.520 -1.044 -2.796 3.795 0.069 O3 #7 O1 #1 4.002 -0.056 0.018 -0.075 14.361 3.590 0.076 O3 #7 N1 #2 3.554 -0.048 0.174 -0.223 -20.377 3.827 0.069 O3 #7 C2 #6 2.767 1.395 2.401 -1.006 -1.817 3.771 0.068 H1 #8 N1 #2 2.659 0.659 1.102 -0.443 0.000 3.667 0.028 H1 #8 O2 #3 2.618 0.325 0.678 -0.353 0.000 3.368 0.034 H1 #8 N2 #5 3.347 -0.029 0.053 -0.082 0.000 3.489 0.031 H2 #9 N1 #2 3.410 -0.020 0.069 -0.089 0.000 3.667 0.028 H2 #9 N2 #5 2.769 0.212 0.491 -0.279 0.000 3.489 0.031 H2 #9 O3 #7 2.493 0.552 1.007 -0.456 0.000 3.325 0.035 H3 #10 N1 #2 3.010 0.102 0.302 -0.200 0.000 3.667 0.028 H3 #10 O2 #3 2.958 0.011 0.171 -0.160 0.000 3.368 0.034 H3 #10 N2 #5 3.038 0.018 0.172 -0.153 0.000 3.489 0.031 H3 #10 O3 #7 3.159 -0.031 0.067 -0.099 0.000 3.325 0.035 H4 #11 C1 #4 3.002 -0.015 0.106 -0.121 18.083 3.299 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-(2-DEOXY-BETA-D-RIBOPYRANOSYL)-5-IODO-URACIL 981051417 New Structure Name/Conformational Index: JIKHUG RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 17 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 CONN O1 #3 O=CN N2 #4 NC=O C2 #5 C=ON O2 #6 O=CN C3 #7 C=C I1 #8 I C4 #9 C=C C5 #10 CR C6 #11 CR C7 #12 CR O3 #13 OR C8 #14 CR O4 #15 OR C9 #16 CR O5 #17 OR H1 #18 HNCO H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HOR H8 #25 HC H9 #26 HOR H10 #27 HC H11 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 3 O1 #3 7 N2 #4 10 C2 #5 3 O2 #6 7 C3 #7 2 I1 #8 14 C4 #9 2 C5 #10 1 C6 #11 1 C7 #12 1 O3 #13 6 C8 #14 1 O4 #15 6 C9 #16 1 O5 #17 6 H1 #18 28 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 21 H8 #25 5 H9 #26 21 H10 #27 5 H11 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 N2 #4 0.000 C2 #5 0.000 O2 #6 0.000 C3 #7 0.000 I1 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 O3 #13 0.000 C8 #14 0.000 O4 #15 0.000 C9 #16 0.000 O5 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.469 C1 #2 0.690 O1 #3 -0.570 N2 #4 -0.490 C2 #5 0.616 O2 #6 -0.570 C3 #7 0.104 I1 #8 -0.090 C4 #9 -0.041 C5 #10 0.580 C6 #11 0.000 C7 #12 0.280 O3 #13 -0.680 C8 #14 0.280 O4 #15 -0.680 C9 #16 0.280 O5 #17 -0.560 H1 #18 0.370 H2 #19 0.150 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.400 H8 #25 0.000 H9 #26 0.400 H10 #27 0.000 H11 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -40.26736 Bond Stretching 1.90265 Angle Bending 5.81975 Out-of-Plane Bending -0.02980 Stretch-Bend 0.55945 Bond Torsion Rotatable Bonds 1.10629 Ring Bonds 7.60764 Total Torsion 8.71393 Nonbonded vdW Repulsion 58.88692 vdW Attraction -32.89343 Net vdW 25.99349 Electrostatic -83.22684 RMS gradient = 2.41E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 3 0 1.388 1.369 0.019 0.143 5.829 N1 #1 C4 #9 10 2 0 1.386 1.362 0.024 0.243 6.329 N1 #1 C5 #10 10 1 0 1.468 1.436 0.032 0.321 4.664 C1 #2 O1 #3 3 7 0 1.228 1.222 0.006 0.033 12.950 C1 #2 N2 #4 3 10 0 1.370 1.369 0.001 0.000 5.829 N2 #4 C2 #5 10 3 0 1.369 1.369 0.000 0.000 5.829 N2 #4 H1 #18 10 28 0 1.008 1.015 -0.007 0.022 6.663 C2 #5 O2 #6 3 7 0 1.227 1.222 0.005 0.023 12.950 C2 #5 C3 #7 3 2 1 1.488 1.468 0.020 0.131 4.565 C3 #7 I1 #8 2 14 0 2.044 2.025 0.019 0.049 2.062 C3 #7 C4 #9 2 2 0 1.339 1.333 0.006 0.026 9.505 C4 #9 H2 #19 2 5 0 1.087 1.083 0.004 0.006 5.170 C5 #10 C6 #11 1 1 0 1.535 1.508 0.027 0.213 4.258 C5 #10 O5 #17 1 6 0 1.436 1.418 0.018 0.114 5.047 C5 #10 H3 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 C6 #11 C7 #12 1 1 0 1.523 1.508 0.015 0.067 4.258 C6 #11 H4 #21 1 5 0 1.097 1.093 0.004 0.006 4.766 C6 #11 H5 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #12 O3 #13 1 6 0 1.431 1.418 0.013 0.058 5.047 C7 #12 C8 #14 1 1 0 1.534 1.508 0.026 0.192 4.258 C7 #12 H6 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 O3 #13 H7 #24 6 21 0 0.978 0.972 0.006 0.023 7.794 C8 #14 O4 #15 1 6 0 1.429 1.418 0.011 0.042 5.047 C8 #14 C9 #16 1 1 0 1.529 1.508 0.021 0.127 4.258 C8 #14 H8 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 O4 #15 H9 #26 6 21 0 0.974 0.972 0.002 0.003 7.794 C9 #16 O5 #17 1 6 0 1.428 1.418 0.010 0.034 5.047 C9 #16 H10 #27 1 5 0 1.097 1.093 0.004 0.006 4.766 C9 #16 H11 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.9027 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 3 10 2 0 121.467 120.703 0.764 0.013 1.000 C1 N1 #1 C5 3 10 1 0 117.538 119.600 -2.062 0.078 0.821 C4 N1 #1 C5 2 10 1 0 120.852 118.916 1.936 0.081 1.004 N1 C1 #2 O1 10 3 7 0 124.444 127.152 -2.708 0.149 0.907 N1 C1 #2 N2 10 3 10 0 115.552 114.923 0.629 0.014 1.612 O1 C1 #2 N2 7 3 10 0 120.002 127.152 -7.150 1.067 0.907 C1 N2 #4 C2 3 10 3 0 126.578 120.274 6.304 0.591 0.709 C1 N2 #4 H1 3 10 28 0 116.488 120.277 -3.789 0.186 0.575 C2 N2 #4 H1 3 10 28 0 116.854 120.277 -3.423 0.151 0.575 N2 C2 #5 O2 10 3 7 0 120.878 127.152 -6.274 0.817 0.907 N2 C2 #5 C3 10 3 2 1 115.667 111.721 3.946 0.346 1.042 O2 C2 #5 C3 7 3 2 1 123.452 122.623 0.829 0.014 0.936 C2 C3 #7 I1 3 2 14 1 120.012 117.111 2.901 0.161 0.891 C2 C3 #7 C4 3 2 2 1 117.659 111.297 6.362 0.462 0.545 I1 C3 #7 C4 14 2 2 0 122.327 122.584 -0.257 0.001 0.818 N1 C4 #9 C3 10 2 2 0 122.988 120.828 2.160 0.101 1.003 N1 C4 #9 H2 10 2 5 0 116.227 114.859 1.368 0.027 0.667 C3 C4 #9 H2 2 2 5 0 120.785 121.004 -0.219 0.001 0.535 N1 C5 #10 C6 10 1 1 0 111.034 109.960 1.074 0.026 1.050 N1 C5 #10 O5 10 1 6 0 108.894 108.568 0.326 0.003 1.432 N1 C5 #10 H3 10 1 5 0 108.247 107.646 0.601 0.006 0.740 C6 C5 #10 O5 1 1 6 0 110.058 108.133 1.925 0.080 0.992 C6 C5 #10 H3 1 1 5 0 110.365 110.549 -0.184 0.000 0.636 O5 C5 #10 H3 6 1 5 0 108.169 108.577 -0.408 0.003 0.781 C5 C6 #11 C7 1 1 1 0 110.744 109.608 1.136 0.024 0.851 C5 C6 #11 H4 1 1 5 0 109.526 110.549 -1.023 0.015 0.636 C5 C6 #11 H5 1 1 5 0 109.866 110.549 -0.683 0.007 0.636 C7 C6 #11 H4 1 1 5 0 108.492 110.549 -2.057 0.060 0.636 C7 C6 #11 H5 1 1 5 0 110.470 110.549 -0.079 0.000 0.636 H4 C6 #11 H5 5 1 5 0 107.675 108.836 -1.161 0.015 0.516 C6 C7 #12 O3 1 1 6 0 109.074 108.133 0.941 0.019 0.992 C6 C7 #12 C8 1 1 1 0 111.435 109.608 1.827 0.062 0.851 C6 C7 #12 H6 1 1 5 0 110.378 110.549 -0.171 0.000 0.636 O3 C7 #12 C8 6 1 1 0 109.620 108.133 1.487 0.048 0.992 O3 C7 #12 H6 6 1 5 0 106.259 108.577 -2.318 0.093 0.781 C8 C7 #12 H6 1 1 5 0 109.934 110.549 -0.615 0.005 0.636 C7 O3 #13 H7 1 6 21 0 106.465 106.503 -0.038 0.000 0.793 C7 C8 #14 O4 1 1 6 0 109.352 108.133 1.219 0.032 0.992 C7 C8 #14 C9 1 1 1 0 110.013 109.608 0.405 0.003 0.851 C7 C8 #14 H8 1 1 5 0 109.415 110.549 -1.134 0.018 0.636 O4 C8 #14 C9 6 1 1 0 110.184 108.133 2.051 0.090 0.992 O4 C8 #14 H8 6 1 5 0 108.882 108.577 0.305 0.002 0.781 C9 C8 #14 H8 1 1 5 0 108.972 110.549 -1.577 0.035 0.636 C8 O4 #15 H9 1 6 21 0 107.452 106.503 0.949 0.016 0.793 C8 C9 #16 O5 1 1 6 0 110.705 108.133 2.572 0.141 0.992 C8 C9 #16 H10 1 1 5 0 111.972 110.549 1.423 0.028 0.636 C8 C9 #16 H11 1 1 5 0 109.611 110.549 -0.938 0.012 0.636 O5 C9 #16 H10 6 1 5 0 110.201 108.577 1.624 0.045 0.781 O5 C9 #16 H11 6 1 5 0 108.030 108.577 -0.547 0.005 0.781 H10 C9 #16 H11 5 1 5 0 106.144 108.836 -2.692 0.083 0.516 C5 O5 #17 C9 1 6 1 0 111.725 106.926 4.799 0.584 1.197 TOTAL ANGLE STRAIN ENERGY = 5.8197 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 3 10 2 0 121.467 0.764 0.019 0.011 0.300 C4 N1 #1 C1 2 10 3 0 121.467 0.764 0.024 0.014 0.300 C1 N1 #1 C5 3 10 1 0 117.538 -2.062 0.019 -0.033 0.340 C5 N1 #1 C1 1 10 3 0 117.538 -2.062 0.032 0.003 -0.021 C4 N1 #1 C5 2 10 1 0 120.852 1.936 0.024 0.035 0.300 C5 N1 #1 C4 1 10 2 0 120.852 1.936 0.032 0.047 0.300 N1 C1 #2 O1 10 3 7 0 124.444 -2.708 0.019 -0.045 0.353 O1 C1 #2 N1 7 3 10 0 124.444 -2.708 0.006 -0.031 0.771 N1 C1 #2 N2 10 3 10 0 115.552 0.629 0.019 0.031 1.050 N2 C1 #2 N1 10 3 10 0 115.552 0.629 0.001 0.001 1.050 O1 C1 #2 N2 7 3 10 0 120.002 -7.150 0.006 -0.083 0.771 N2 C1 #2 O1 10 3 7 0 120.002 -7.150 0.001 -0.004 0.353 C1 N2 #4 C2 3 10 3 0 126.578 6.304 0.001 -0.002 -0.219 C2 N2 #4 C1 3 10 3 0 126.578 6.304 0.000 0.001 -0.219 C1 N2 #4 H1 3 10 28 0 116.488 -3.789 0.001 -0.001 0.137 H1 N2 #4 C1 28 10 3 0 116.488 -3.789 -0.007 0.004 0.066 C2 N2 #4 H1 3 10 28 0 116.854 -3.423 0.000 0.000 0.137 H1 N2 #4 C2 28 10 3 0 116.854 -3.423 -0.007 0.004 0.066 N2 C2 #5 O2 10 3 7 0 120.878 -6.274 0.000 0.001 0.353 O2 C2 #5 N2 7 3 10 0 120.878 -6.274 0.005 -0.060 0.771 N2 C2 #5 C3 10 3 2 1 115.667 3.946 0.000 -0.002 0.600 C3 C2 #5 N2 2 3 10 1 115.667 3.946 0.020 0.060 0.298 O2 C2 #5 C3 7 3 2 1 123.452 0.829 0.005 0.008 0.794 C3 C2 #5 O2 2 3 7 1 123.452 0.829 0.020 0.009 0.214 C2 C3 #7 I1 3 2 14 1 120.012 2.901 0.020 0.044 0.300 I1 C3 #7 C2 14 2 3 1 120.012 2.901 0.019 0.068 0.500 C2 C3 #7 C4 3 2 2 2 117.659 6.362 0.020 0.036 0.112 C4 C3 #7 C2 2 2 3 2 117.659 6.362 0.006 0.015 0.155 I1 C3 #7 C4 14 2 2 0 122.327 -0.257 0.019 -0.006 0.500 C4 C3 #7 I1 2 2 14 0 122.327 -0.257 0.006 -0.001 0.300 N1 C4 #9 C3 10 2 2 0 122.988 2.160 0.024 0.038 0.300 C3 C4 #9 N1 2 2 10 0 122.988 2.160 0.006 0.010 0.300 N1 C4 #9 H2 10 2 5 0 116.227 1.368 0.024 0.024 0.300 H2 C4 #9 N1 5 2 10 0 116.227 1.368 0.004 0.001 0.100 C3 C4 #9 H2 2 2 5 0 120.785 -0.219 0.006 -0.001 0.207 H2 C4 #9 C3 5 2 2 0 120.785 -0.219 0.004 0.000 0.157 N1 C5 #10 C6 10 1 1 0 111.034 1.074 0.032 0.029 0.338 C6 C5 #10 N1 1 1 10 0 111.034 1.074 0.027 0.014 0.187 N1 C5 #10 O5 10 1 6 0 108.894 0.326 0.032 0.008 0.300 O5 C5 #10 N1 6 1 10 0 108.894 0.326 0.018 0.004 0.300 N1 C5 #10 H3 10 1 5 0 108.247 0.601 0.032 0.013 0.261 H3 C5 #10 N1 5 1 10 0 108.247 0.601 0.005 0.000 0.043 C6 C5 #10 O5 1 1 6 0 110.058 1.925 0.027 0.023 0.173 O5 C5 #10 C6 6 1 1 0 110.058 1.925 0.018 0.036 0.417 C6 C5 #10 H3 1 1 5 0 110.365 -0.184 0.027 -0.003 0.227 H3 C5 #10 C6 5 1 1 0 110.365 -0.184 0.005 0.000 0.070 O5 C5 #10 H3 6 1 5 0 108.169 -0.408 0.018 -0.008 0.436 H3 C5 #10 O5 5 1 6 0 108.169 -0.408 0.005 0.000 0.013 C5 C6 #11 C7 1 1 1 0 110.744 1.136 0.027 0.016 0.206 C7 C6 #11 C5 1 1 1 0 110.744 1.136 0.015 0.009 0.206 C5 C6 #11 H4 1 1 5 0 109.526 -1.023 0.027 -0.016 0.227 H4 C6 #11 C5 5 1 1 0 109.526 -1.023 0.004 -0.001 0.070 C5 C6 #11 H5 1 1 5 0 109.866 -0.683 0.027 -0.011 0.227 H5 C6 #11 C5 5 1 1 0 109.866 -0.683 0.003 0.000 0.070 C7 C6 #11 H4 1 1 5 0 108.492 -2.057 0.015 -0.018 0.227 H4 C6 #11 C7 5 1 1 0 108.492 -2.057 0.004 -0.002 0.070 C7 C6 #11 H5 1 1 5 0 110.470 -0.079 0.015 -0.001 0.227 H5 C6 #11 C7 5 1 1 0 110.470 -0.079 0.003 0.000 0.070 H4 C6 #11 H5 5 1 5 0 107.675 -1.161 0.004 -0.001 0.115 H5 C6 #11 H4 5 1 5 0 107.675 -1.161 0.003 -0.001 0.115 C6 C7 #12 O3 1 1 6 0 109.074 0.941 0.015 0.006 0.173 O3 C7 #12 C6 6 1 1 0 109.074 0.941 0.013 0.013 0.417 C6 C7 #12 C8 1 1 1 0 111.435 1.827 0.015 0.014 0.206 C8 C7 #12 C6 1 1 1 0 111.435 1.827 0.026 0.024 0.206 C6 C7 #12 H6 1 1 5 0 110.378 -0.171 0.015 -0.001 0.227 H6 C7 #12 C6 5 1 1 0 110.378 -0.171 0.003 0.000 0.070 O3 C7 #12 C8 6 1 1 0 109.620 1.487 0.013 0.020 0.417 C8 C7 #12 O3 1 1 6 0 109.620 1.487 0.026 0.017 0.173 O3 C7 #12 H6 6 1 5 0 106.259 -2.318 0.013 -0.032 0.436 H6 C7 #12 O3 5 1 6 0 106.259 -2.318 0.003 0.000 0.013 C8 C7 #12 H6 1 1 5 0 109.934 -0.615 0.026 -0.009 0.227 H6 C7 #12 C8 5 1 1 0 109.934 -0.615 0.003 0.000 0.070 C7 O3 #13 H7 1 6 21 0 106.465 -0.038 0.013 0.000 0.256 H7 O3 #13 C7 21 6 1 0 106.465 -0.038 0.006 0.000 0.143 C7 C8 #14 O4 1 1 6 0 109.352 1.219 0.026 0.014 0.173 O4 C8 #14 C7 6 1 1 0 109.352 1.219 0.011 0.014 0.417 C7 C8 #14 C9 1 1 1 0 110.013 0.405 0.026 0.005 0.206 C9 C8 #14 C7 1 1 1 0 110.013 0.405 0.021 0.004 0.206 C7 C8 #14 H8 1 1 5 0 109.415 -1.134 0.026 -0.017 0.227 H8 C8 #14 C7 5 1 1 0 109.415 -1.134 0.004 -0.001 0.070 O4 C8 #14 C9 6 1 1 0 110.184 2.051 0.011 0.023 0.417 C9 C8 #14 O4 1 1 6 0 110.184 2.051 0.021 0.019 0.173 O4 C8 #14 H8 6 1 5 0 108.882 0.305 0.011 0.004 0.436 H8 C8 #14 O4 5 1 6 0 108.882 0.305 0.004 0.000 0.013 C9 C8 #14 H8 1 1 5 0 108.972 -1.577 0.021 -0.019 0.227 H8 C8 #14 C9 5 1 1 0 108.972 -1.577 0.004 -0.001 0.070 C8 O4 #15 H9 1 6 21 0 107.452 0.949 0.011 0.007 0.256 H9 O4 #15 C8 21 6 1 0 107.452 0.949 0.002 0.001 0.143 C8 C9 #16 O5 1 1 6 0 110.705 2.572 0.021 0.023 0.173 O5 C9 #16 C8 6 1 1 0 110.705 2.572 0.010 0.026 0.417 C8 C9 #16 H10 1 1 5 0 111.972 1.423 0.021 0.017 0.227 H10 C9 #16 C8 5 1 1 0 111.972 1.423 0.004 0.001 0.070 C8 C9 #16 H11 1 1 5 0 109.611 -0.938 0.021 -0.011 0.227 H11 C9 #16 C8 5 1 1 0 109.611 -0.938 0.003 0.000 0.070 O5 C9 #16 H10 6 1 5 0 110.201 1.624 0.010 0.017 0.436 H10 C9 #16 O5 5 1 6 0 110.201 1.624 0.004 0.000 0.013 O5 C9 #16 H11 6 1 5 0 108.030 -0.547 0.010 -0.006 0.436 H11 C9 #16 O5 5 1 6 0 108.030 -0.547 0.003 0.000 0.013 H10 C9 #16 H11 5 1 5 0 106.144 -2.692 0.004 -0.003 0.115 H11 C9 #16 H10 5 1 5 0 106.144 -2.692 0.003 -0.002 0.115 C5 O5 #17 C9 1 6 1 0 111.725 4.799 0.018 0.067 0.309 C9 O5 #17 C5 1 6 1 0 111.725 4.799 0.010 0.037 0.309 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5595 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 C5 #10 3 10 2 1 3.824 -0.006 -0.020 C1 N1 C5 C4 #9 3 10 1 2 -3.678 -0.006 -0.020 C4 N1 C5 C1 #2 2 10 1 3 3.799 -0.006 -0.020 N1 C1 O1 N2 #4 10 3 7 10 0.525 0.001 0.113 N1 C1 N2 O1 #3 10 3 10 7 -0.480 0.001 0.113 O1 C1 N2 N1 #1 7 3 10 10 0.500 0.001 0.113 C1 N2 C2 H1 #18 3 10 3 28 -3.014 -0.006 -0.030 C1 N2 H1 C2 #5 3 10 28 3 2.704 -0.005 -0.030 C2 N2 H1 C1 #2 3 10 28 3 -2.713 -0.005 -0.030 N2 C2 O2 C3 #7 10 3 7 2 0.560 0.001 0.116 N2 C2 C3 O2 #6 10 3 2 7 -0.533 0.001 0.116 O2 C2 C3 N2 #4 7 3 2 10 0.576 0.001 0.116 C2 C3 I1 C4 #9 3 2 14 2 0.396 0.000 0.020 C2 C3 C4 I1 #8 3 2 2 14 -0.387 0.000 0.020 I1 C3 C4 C2 #5 14 2 2 3 0.406 0.000 0.020 N1 C4 C3 H2 #19 10 2 2 5 -0.188 0.000 0.020 N1 C4 H2 C3 #7 10 2 5 2 0.176 0.000 0.020 C3 C4 H2 N1 #1 2 2 5 10 -0.184 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0298 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #4 C2 10 3 10 3 0 3.417 0.021 0.000 6.000 0.000 N1 C1 #2 N2 #4 H1 10 3 10 28 0 -179.951 0.000 0.000 3.495 1.291 N1 C4 #9 C3 #7 C2 10 2 2 3 0 -0.467 0.001 0.000 12.000 0.000 N1 C4 #9 C3 #7 I1 10 2 2 14 0 179.991 0.000 0.000 12.000 0.000 N1 C5 #10 C6 #11 C7 10 1 1 1 0 176.071 0.003 0.000 0.000 0.300 N1 C5 #10 C6 #11 H4 10 1 1 5 0 56.456 0.004 0.000 0.000 0.427 N1 C5 #10 C6 #11 H5 10 1 1 5 0 -61.621 0.001 0.000 0.000 0.427 N1 C5 #10 O5 #17 C9 10 1 6 1 0 175.319 0.003 0.000 0.000 0.200 C1 N1 #1 C4 #9 C3 3 10 2 2 0 2.063 0.008 0.000 6.000 0.000 C1 N1 #1 C4 #9 H2 3 10 2 5 0 -178.147 0.006 0.000 6.000 0.000 C1 N1 #1 C5 #10 C6 3 10 1 1 0 87.391 0.565 -1.027 0.694 0.948 C1 N1 #1 C5 #10 O5 3 10 1 6 0 -151.277 0.467 0.000 0.000 1.000 C1 N1 #1 C5 #10 H3 3 10 1 5 0 -33.898 -1.488 -2.099 1.363 0.021 C1 N2 #4 C2 #5 O2 3 10 3 7 0 177.421 -0.001 0.776 -0.585 -0.145 C1 N2 #4 C2 #5 C3 3 10 3 2 2 -1.958 0.007 0.000 6.000 0.000 O1 C1 #2 N1 #1 C4 7 3 10 2 0 176.093 0.028 0.000 6.000 0.000 O1 C1 #2 N1 #1 C5 7 3 10 1 0 0.407 -0.466 -0.319 6.294 -0.147 O1 C1 #2 N2 #4 C2 7 3 10 3 0 -176.029 -0.003 0.776 -0.585 -0.145 O1 C1 #2 N2 #4 H1 7 3 10 28 0 0.604 0.982 1.435 4.975 -0.454 N2 C1 #2 N1 #1 C4 10 3 10 2 0 -3.325 0.020 0.000 6.000 0.000 N2 C1 #2 N1 #1 C5 10 3 10 1 0 -179.012 0.002 0.000 6.000 0.000 N2 C2 #5 C3 #7 I1 10 3 2 14 1 179.896 0.000 0.000 2.500 0.000 N2 C2 #5 C3 #7 C4 10 3 2 2 1 0.343 0.475 0.095 1.583 0.380 C2 C3 #7 C4 #9 H2 3 2 2 5 0 179.752 0.000 0.000 12.000 0.000 O2 C2 #5 N2 #4 H1 7 3 10 28 0 0.799 0.982 1.435 4.975 -0.454 O2 C2 #5 C3 #7 I1 7 3 2 14 1 0.535 0.000 0.000 2.500 0.000 O2 C2 #5 C3 #7 C4 7 3 2 2 1 -179.018 0.001 0.362 1.978 0.000 C3 C2 #5 N2 #4 H1 2 3 10 28 2 -178.579 0.005 -0.287 7.142 0.120 C3 C4 #9 N1 #1 C5 2 2 10 1 0 177.607 0.010 0.000 6.000 0.000 I1 C3 #7 C4 #9 H2 14 2 2 5 0 0.210 0.000 0.000 12.000 0.000 C4 N1 #1 C5 #10 C6 2 10 1 1 0 -88.323 0.137 0.000 0.000 0.300 C4 N1 #1 C5 #10 O5 2 10 1 6 0 33.009 0.126 0.000 0.000 0.300 C4 N1 #1 C5 #10 H3 2 10 1 5 0 150.387 0.147 0.000 0.000 0.300 C5 N1 #1 C4 #9 H2 1 10 2 5 0 -2.602 0.012 0.000 6.000 0.000 C5 C6 #11 C7 #12 O3 1 1 1 6 0 71.012 1.154 -0.688 1.757 0.477 C5 C6 #11 C7 #12 C8 1 1 1 1 0 -50.149 0.507 0.103 0.681 0.332 C5 C6 #11 C7 #12 H6 1 1 1 5 0 -172.599 0.002 0.639 -0.630 0.264 C5 O5 #17 C9 #16 C8 1 6 1 1 0 63.549 0.120 -0.681 0.755 0.755 C5 O5 #17 C9 #16 H10 1 6 1 5 0 -60.874 0.668 0.571 0.319 0.570 C5 O5 #17 C9 #16 H11 1 6 1 5 0 -176.427 0.007 0.571 0.319 0.570 C6 C5 #10 O5 #17 C9 1 1 6 1 0 -62.755 0.104 -0.681 0.755 0.755 C6 C7 #12 O3 #13 H7 1 1 6 21 0 -161.446 0.079 0.000 0.270 0.237 C6 C7 #12 C8 #14 O4 1 1 1 6 0 171.271 0.061 -0.688 1.757 0.477 C6 C7 #12 C8 #14 C9 1 1 1 1 0 50.130 0.507 0.103 0.681 0.332 C6 C7 #12 C8 #14 H8 1 1 1 5 0 -69.555 -0.106 0.639 -0.630 0.264 C7 C6 #11 C5 #10 O5 1 1 1 6 0 55.425 0.659 -0.688 1.757 0.477 C7 C6 #11 C5 #10 H3 1 1 1 5 0 -63.891 -0.045 0.639 -0.630 0.264 C7 C8 #14 O4 #15 H9 1 1 6 21 0 73.538 0.277 0.000 0.270 0.237 C7 C8 #14 C9 #16 O5 1 1 1 6 0 -56.062 0.678 -0.688 1.757 0.477 C7 C8 #14 C9 #16 H10 1 1 1 5 0 67.345 -0.084 0.639 -0.630 0.264 C7 C8 #14 C9 #16 H11 1 1 1 5 0 -175.135 0.001 0.639 -0.630 0.264 O3 C7 #12 C6 #11 H4 6 1 1 5 0 -168.755 0.058 -0.654 1.072 0.279 O3 C7 #12 C6 #11 H5 6 1 1 5 0 -50.943 0.129 -0.654 1.072 0.279 O3 C7 #12 C8 #14 O4 6 1 1 6 0 50.429 1.223 0.408 1.397 0.961 O3 C7 #12 C8 #14 C9 6 1 1 1 0 -70.711 1.144 -0.688 1.757 0.477 O3 C7 #12 C8 #14 H8 6 1 1 5 0 169.603 0.050 -0.654 1.072 0.279 C8 C7 #12 C6 #11 H4 1 1 1 5 0 70.084 -0.111 0.639 -0.630 0.264 C8 C7 #12 C6 #11 H5 1 1 1 5 0 -172.104 0.002 0.639 -0.630 0.264 C8 C7 #12 O3 #13 H7 1 1 6 21 0 -39.185 0.171 0.000 0.270 0.237 O4 C8 #14 C7 #12 H6 6 1 1 5 0 -66.024 0.442 -0.654 1.072 0.279 O4 C8 #14 C9 #16 O5 6 1 1 6 0 -176.702 0.012 0.408 1.397 0.961 O4 C8 #14 C9 #16 H10 6 1 1 5 0 -53.295 0.175 -0.654 1.072 0.279 O4 C8 #14 C9 #16 H11 6 1 1 5 0 64.224 0.403 -0.654 1.072 0.279 C9 C8 #14 C7 #12 H6 1 1 1 5 0 172.835 0.002 0.639 -0.630 0.264 C9 C8 #14 O4 #15 H9 1 1 6 21 0 -165.426 0.050 0.000 0.270 0.237 C9 O5 #17 C5 #10 H3 1 6 1 5 0 57.892 0.668 0.571 0.319 0.570 O5 C5 #10 C6 #11 H4 6 1 1 5 0 -64.190 0.403 -0.654 1.072 0.279 O5 C5 #10 C6 #11 H5 6 1 1 5 0 177.733 0.002 -0.654 1.072 0.279 O5 C9 #16 C8 #14 H8 6 1 1 5 0 63.893 0.396 -0.654 1.072 0.279 H3 C5 #10 C6 #11 H4 5 1 1 5 0 176.494 -0.002 0.284 -1.386 0.314 H3 C5 #10 C6 #11 H5 5 1 1 5 0 58.417 -0.789 0.284 -1.386 0.314 H4 C6 #11 C7 #12 H6 5 1 1 5 0 -52.366 -0.628 0.284 -1.386 0.314 H5 C6 #11 C7 #12 H6 5 1 1 5 0 65.446 -0.939 0.284 -1.386 0.314 H6 C7 #12 O3 #13 H7 5 1 6 21 0 79.566 0.168 0.596 -0.276 0.346 H6 C7 #12 C8 #14 H8 5 1 1 5 0 53.150 -0.650 0.284 -1.386 0.314 H8 C8 #14 O4 #15 H9 5 1 6 21 0 -45.966 0.407 0.596 -0.276 0.346 H8 C8 #14 C9 #16 H10 5 1 1 5 0 -172.700 -0.010 0.284 -1.386 0.314 H8 C8 #14 C9 #16 H11 5 1 1 5 0 -55.181 -0.706 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 8.7139 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -56.127 25.993 58.887 -32.893 -83.227 1.106 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N1 #1 2.789 2.170 3.464 -1.295 -25.334 3.938 0.070 C2 #5 O1 #3 3.537 -0.051 0.150 -0.201 -24.367 3.776 0.066 O2 #6 N1 #1 4.015 -0.059 0.026 -0.084 21.843 3.717 0.070 O2 #6 C1 #2 3.543 -0.052 0.146 -0.199 -27.261 3.776 0.066 C3 #7 C1 #2 2.840 2.613 4.033 -1.420 6.208 4.095 0.067 C3 #7 O1 #3 4.067 -0.058 0.037 -0.095 -4.800 3.916 0.061 I1 #8 N1 #1 4.301 -0.166 0.220 -0.386 2.417 4.394 0.168 I1 #8 C1 #2 4.884 -0.130 0.047 -0.177 -4.180 4.421 0.170 I1 #8 N2 #4 4.319 -0.167 0.209 -0.376 2.514 4.394 0.168 I1 #8 O2 #6 3.273 1.742 3.350 -1.608 3.845 4.297 0.138 C4 #9 O1 #3 3.561 -0.027 0.200 -0.226 1.612 3.916 0.061 C4 #9 N2 #4 2.703 3.958 5.810 -1.852 1.817 4.055 0.068 C4 #9 O2 #6 3.556 -0.025 0.203 -0.228 1.614 3.916 0.061 C5 #10 O1 #3 2.776 1.212 2.139 -0.927 -29.140 3.747 0.067 C5 #10 N2 #4 3.674 -0.056 0.155 -0.211 -19.010 3.914 0.070 C5 #10 C2 #5 4.256 -0.058 0.027 -0.085 27.540 3.961 0.068 C5 #10 C3 #7 3.728 -0.035 0.203 -0.238 3.992 4.075 0.067 C5 #10 I1 #8 5.448 -0.072 0.010 -0.083 -3.153 4.407 0.167 C6 #11 C1 #2 3.238 0.270 0.772 -0.502 0.000 3.961 0.068 C6 #11 O1 #3 3.387 -0.022 0.235 -0.257 0.000 3.747 0.067 C6 #11 N2 #4 4.413 -0.049 0.015 -0.064 0.000 3.914 0.070 C6 #11 C3 #7 4.460 -0.053 0.021 -0.074 0.000 4.075 0.067 C6 #11 C4 #9 3.289 0.338 0.873 -0.535 0.000 4.075 0.067 C7 #12 N1 #1 3.817 -0.068 0.096 -0.165 -8.460 3.914 0.070 C7 #12 C4 #9 4.603 -0.046 0.014 -0.060 -0.819 4.075 0.067 O3 #13 N1 #1 4.346 -0.043 0.010 -0.053 24.097 3.742 0.071 O3 #13 C5 #10 3.008 0.424 1.013 -0.589 -32.126 3.771 0.068 C8 #14 N1 #1 4.246 -0.058 0.024 -0.082 -10.153 3.914 0.070 C8 #14 C5 #10 2.894 1.368 2.362 -0.995 13.741 3.938 0.068 O4 #15 C5 #10 4.165 -0.052 0.019 -0.071 -31.079 3.771 0.068 O4 #15 C6 #11 3.765 -0.068 0.069 -0.137 0.000 3.771 0.068 O4 #15 O3 #13 2.740 0.826 1.656 -0.830 41.278 3.558 0.076 C9 #16 N1 #1 3.649 -0.052 0.169 -0.221 -8.844 3.914 0.070 C9 #16 C4 #9 4.158 -0.065 0.051 -0.117 -0.906 4.075 0.067 C9 #16 C6 #11 2.880 1.453 2.479 -1.026 0.000 3.938 0.068 C9 #16 O3 #13 3.006 0.428 1.019 -0.591 -15.515 3.771 0.068 O5 #17 C1 #2 3.595 -0.058 0.135 -0.193 -26.404 3.799 0.067 O5 #17 O1 #3 4.087 -0.047 0.011 -0.058 25.624 3.526 0.076 O5 #17 C3 #7 4.059 -0.060 0.042 -0.102 -4.725 3.936 0.063 O5 #17 C4 #9 2.746 2.299 3.581 -1.282 2.045 3.936 0.063 O5 #17 C7 #12 2.874 0.853 1.643 -0.790 -13.358 3.771 0.068 O5 #17 O3 #13 3.559 -0.076 0.076 -0.152 35.041 3.558 0.076 O5 #17 O4 #15 3.680 -0.073 0.049 -0.122 25.426 3.558 0.076 H1 #18 O1 #3 2.439 -0.019 0.019 -0.038 -21.106 2.443 0.019 H1 #18 O2 #6 2.459 -0.019 0.018 -0.036 -20.937 2.443 0.019 H1 #18 C3 #7 3.334 -0.031 0.041 -0.072 2.843 3.403 0.031 H1 #18 C4 #9 3.711 -0.025 0.010 -0.035 -1.339 3.403 0.031 H2 #19 C1 #2 3.372 -0.019 0.070 -0.089 7.533 3.633 0.027 H2 #19 N2 #4 3.788 -0.026 0.013 -0.040 -6.359 3.563 0.030 H2 #19 C2 #5 3.429 -0.023 0.057 -0.080 6.610 3.633 0.027 H2 #19 I1 #8 3.092 1.049 1.820 -0.772 -1.070 4.198 0.053 H2 #19 C5 #10 2.635 0.594 1.016 -0.422 8.072 3.599 0.028 H2 #19 C6 #11 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028 H2 #19 C9 #16 3.699 -0.027 0.020 -0.047 3.720 3.599 0.028 H2 #19 O5 #17 2.372 1.010 1.636 -0.626 -11.516 3.325 0.035 H3 #20 C1 #2 2.548 0.953 1.496 -0.543 0.000 3.633 0.027 H3 #20 O1 #3 2.440 0.628 1.120 -0.492 0.000 3.280 0.036 H3 #20 C4 #9 3.320 0.011 0.128 -0.117 0.000 3.793 0.025 H3 #20 C7 #12 2.799 0.263 0.550 -0.287 0.000 3.599 0.028 H3 #20 O3 #13 2.731 0.127 0.381 -0.253 0.000 3.325 0.035 H3 #20 C8 #14 3.260 -0.010 0.096 -0.107 0.000 3.599 0.028 H3 #20 C9 #16 2.588 0.734 1.207 -0.473 0.000 3.599 0.028 H4 #21 N1 #1 2.698 0.407 0.767 -0.360 0.000 3.563 0.030 H4 #21 C1 #2 3.630 -0.027 0.028 -0.055 0.000 3.633 0.027 H4 #21 C4 #9 3.051 0.133 0.334 -0.202 0.000 3.793 0.025 H4 #21 O3 #13 3.338 -0.035 0.034 -0.069 0.000 3.325 0.035 H4 #21 C8 #14 2.832 0.219 0.485 -0.266 0.000 3.599 0.028 H4 #21 C9 #16 3.323 -0.018 0.076 -0.094 0.000 3.599 0.028 H4 #21 O5 #17 2.722 0.137 0.396 -0.259 0.000 3.325 0.035 H4 #21 H2 #19 2.900 -0.021 0.029 -0.050 0.000 2.970 0.022 H4 #21 H3 #20 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H5 #22 N1 #1 2.743 0.323 0.647 -0.324 0.000 3.563 0.030 H5 #22 C1 #2 3.029 0.072 0.251 -0.179 0.000 3.633 0.027 H5 #22 O1 #3 2.920 -0.001 0.154 -0.154 0.000 3.280 0.036 H5 #22 C4 #9 3.725 -0.024 0.031 -0.055 0.000 3.793 0.025 H5 #22 O3 #13 2.602 0.301 0.647 -0.346 0.000 3.325 0.035 H5 #22 C8 #14 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H5 #22 C9 #16 3.854 -0.024 0.012 -0.036 0.000 3.599 0.028 H5 #22 O5 #17 3.380 -0.035 0.029 -0.063 0.000 3.325 0.035 H5 #22 H3 #20 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H6 #23 C5 #10 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H6 #23 O4 #15 2.724 0.135 0.393 -0.258 0.000 3.325 0.035 H6 #23 C9 #16 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H6 #23 H4 #21 2.430 0.084 0.243 -0.159 0.000 2.970 0.022 H6 #23 H5 #22 2.543 0.027 0.145 -0.118 0.000 2.970 0.022 H7 #24 C6 #11 3.222 -0.033 0.041 -0.074 0.000 3.276 0.033 H7 #24 C8 #14 2.410 0.658 1.140 -0.482 11.339 3.276 0.033 H7 #24 O4 #15 2.187 0.002 0.085 -0.083 -40.383 2.469 0.019 H7 #24 C9 #16 3.079 -0.027 0.072 -0.099 11.885 3.276 0.033 H7 #24 H6 #23 2.385 0.028 0.146 -0.118 0.000 2.792 0.021 H8 #25 C5 #10 3.336 -0.019 0.073 -0.092 0.000 3.599 0.028 H8 #25 C6 #11 2.843 0.206 0.465 -0.259 0.000 3.599 0.028 H8 #25 O3 #13 3.360 -0.035 0.031 -0.066 0.000 3.325 0.035 H8 #25 O5 #17 2.712 0.147 0.412 -0.265 0.000 3.325 0.035 H8 #25 H4 #21 2.711 -0.011 0.067 -0.078 0.000 2.970 0.022 H8 #25 H6 #23 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H9 #26 C7 #12 2.677 0.133 0.378 -0.245 10.229 3.276 0.033 H9 #26 C9 #16 3.250 -0.033 0.037 -0.070 8.453 3.276 0.033 H9 #26 H6 #23 2.577 -0.014 0.058 -0.071 0.000 2.792 0.021 H9 #26 H7 #24 2.611 -0.022 0.022 -0.043 19.964 2.614 0.022 H9 #26 H8 #25 2.216 0.144 0.333 -0.189 0.000 2.792 0.021 H10 #27 C5 #10 2.640 0.579 0.996 -0.417 0.000 3.599 0.028 H10 #27 C6 #11 3.301 -0.016 0.083 -0.099 0.000 3.599 0.028 H10 #27 C7 #12 2.838 0.212 0.474 -0.262 0.000 3.599 0.028 H10 #27 O3 #13 2.780 0.086 0.312 -0.226 0.000 3.325 0.035 H10 #27 O4 #15 2.668 0.199 0.493 -0.295 0.000 3.325 0.035 H10 #27 H3 #20 2.375 0.129 0.313 -0.184 0.000 2.970 0.022 H10 #27 H7 #24 2.754 -0.021 0.025 -0.046 0.000 2.792 0.021 H10 #27 H8 #25 3.078 -0.021 0.014 -0.034 0.000 2.970 0.022 H11 #28 C5 #10 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H11 #28 C6 #11 3.874 -0.024 0.011 -0.035 0.000 3.599 0.028 H11 #28 C7 #12 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H11 #28 O4 #15 2.715 0.144 0.407 -0.263 0.000 3.325 0.035 H11 #28 H8 #25 2.448 0.072 0.224 -0.151 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: THIOMORPHOLINIUM 3,5-DINITROINDAZOLE 981051417 New Structure Name/Conformational Index: JILWUW RING 1 HAS 2 SUBRINGS PI PAIR ON DICOORD N 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5M N2 #2 N5M C1 #3 C5 C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 C5 C7 #9 C5 N3 #10 NO2 O1 #11 O2N O2 #12 O2N N4 #13 NO2 O3 #14 O2N O4 #15 O2N H1 #16 HC H2 #17 HC H3 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 76 N2 #2 76 C1 #3 78 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 78 C7 #9 78 N3 #10 45 O1 #11 32 O2 #12 32 N4 #13 45 O3 #14 32 O4 #15 32 H1 #16 5 H2 #17 5 H3 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 -0.500 N2 #2 -0.500 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N3 #10 0.000 O1 #11 0.000 O2 #12 0.000 N4 #13 0.000 O3 #14 0.000 O4 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.775 N2 #2 -0.775 C1 #3 0.367 C2 #4 -0.109 C3 #5 0.133 C4 #6 -0.150 C5 #7 -0.109 C6 #8 0.234 C7 #9 -0.041 N3 #10 0.948 O1 #11 -0.520 O2 #12 -0.520 N4 #13 0.907 O3 #14 -0.520 O4 #15 -0.520 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 116.51675 Bond Stretching 3.32297 Angle Bending 9.51185 Out-of-Plane Bending 0.06510 Stretch-Bend 0.50469 Bond Torsion Rotatable Bonds 1.85335 Ring Bonds 0.01732 Total Torsion 1.87068 Nonbonded vdW Repulsion 45.59858 vdW Attraction -21.82781 Net vdW 23.77077 Electrostatic 77.47070 RMS gradient = 2.83E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 76 76 0 1.351 1.357 -0.006 0.010 4.286 N1 #1 C6 #8 76 78 0 1.347 1.345 0.002 0.003 6.824 N2 #2 C1 #3 76 78 0 1.357 1.345 0.012 0.065 6.824 C1 #3 C7 #9 78 78 0 1.382 1.374 0.008 0.027 5.573 C1 #3 N3 #10 78 45 0 1.425 1.385 0.040 0.611 5.724 C2 #4 C3 #5 37 37 0 1.405 1.374 0.031 0.359 5.573 C2 #4 C7 #9 37 78 0 1.395 1.375 0.020 0.194 6.719 C2 #4 H1 #16 37 5 0 1.083 1.084 -0.001 0.000 5.306 C3 #5 C4 #6 37 37 0 1.411 1.374 0.037 0.510 5.573 C3 #5 N4 #13 37 45 0 1.468 1.431 0.037 0.435 4.705 C4 #6 C5 #7 37 37 0 1.398 1.374 0.024 0.225 5.573 C4 #6 H2 #17 37 5 0 1.088 1.084 0.004 0.006 5.306 C5 #7 C6 #8 37 78 0 1.404 1.375 0.029 0.383 6.719 C5 #7 H3 #18 37 5 0 1.082 1.084 -0.002 0.001 5.306 C6 #8 C7 #9 78 78 0 1.400 1.374 0.026 0.267 5.573 N3 #10 O1 #11 45 32 0 1.242 1.233 0.009 0.055 9.420 N3 #10 O2 #12 45 32 0 1.246 1.233 0.013 0.105 9.420 N4 #13 O3 #14 45 32 0 1.240 1.233 0.007 0.030 9.420 N4 #13 O4 #15 45 32 0 1.241 1.233 0.008 0.038 9.420 TOTAL BOND STRAIN ENERGY = 3.3230 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 76 76 78 0 107.859 103.519 4.340 0.598 1.493 N1 N2 #2 C1 76 76 78 0 107.110 103.519 3.591 0.411 1.493 N2 C1 #3 C7 76 78 78 0 111.779 111.900 -0.121 0.000 1.159 N2 C1 #3 N3 76 78 45 0 120.078 114.467 5.611 0.795 1.199 C7 C1 #3 N3 78 78 45 0 128.127 125.050 3.077 0.186 0.915 C3 C2 #4 C7 37 37 78 0 115.325 116.439 -1.114 0.027 0.974 C3 C2 #4 H1 37 37 5 0 123.446 120.571 2.875 0.100 0.563 C7 C2 #4 H1 78 37 5 0 121.228 119.432 1.796 0.039 0.563 C2 C3 #5 C4 37 37 37 0 122.157 119.977 2.180 0.069 0.669 C2 C3 #5 N4 37 37 45 0 118.806 112.337 6.469 0.976 1.114 C4 C3 #5 N4 37 37 45 0 119.036 112.337 6.699 1.045 1.114 C3 C4 #6 C5 37 37 37 0 120.861 119.977 0.884 0.011 0.669 C3 C4 #6 H2 37 37 5 0 121.056 120.571 0.485 0.003 0.563 C5 C4 #6 H2 37 37 5 0 118.083 120.571 -2.488 0.078 0.563 C4 C5 #7 C6 37 37 78 0 118.008 116.439 1.569 0.052 0.974 C4 C5 #7 H3 37 37 5 0 123.238 120.571 2.667 0.086 0.563 C6 C5 #7 H3 78 37 5 0 118.754 119.432 -0.678 0.006 0.563 N1 C6 #8 C5 76 78 37 0 129.177 137.282 -8.105 1.172 0.770 N1 C6 #8 C7 76 78 78 0 111.169 111.900 -0.731 0.014 1.159 C5 C6 #8 C7 37 78 78 0 119.654 128.249 -8.595 1.379 0.803 C1 C7 #9 C2 78 78 37 0 133.925 128.249 5.676 0.545 0.803 C1 C7 #9 C6 78 78 78 0 102.081 99.459 2.622 0.198 1.336 C2 C7 #9 C6 37 78 78 0 123.994 128.249 -4.255 0.328 0.803 C1 N3 #10 O1 78 45 32 0 119.121 114.962 4.159 0.513 1.394 C1 N3 #10 O2 78 45 32 0 116.015 114.962 1.053 0.034 1.394 O1 N3 #10 O2 32 45 32 0 124.802 128.036 -3.234 0.344 1.467 C3 N4 #13 O3 37 45 32 0 117.985 117.857 0.128 0.000 1.298 C3 N4 #13 O4 37 45 32 0 117.887 117.857 0.030 0.000 1.298 O3 N4 #13 O4 32 45 32 0 124.128 128.036 -3.908 0.504 1.467 TOTAL ANGLE STRAIN ENERGY = 9.5119 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 76 76 78 0 107.859 4.340 -0.006 -0.018 0.300 C6 N1 #1 N2 78 76 76 0 107.859 4.340 0.002 0.008 0.300 N1 N2 #2 C1 76 76 78 0 107.110 3.591 -0.006 -0.015 0.300 C1 N2 #2 N1 78 76 76 0 107.110 3.591 0.012 0.031 0.300 N2 C1 #3 C7 76 78 78 0 111.779 -0.121 0.012 -0.001 0.300 C7 C1 #3 N2 78 78 76 0 111.779 -0.121 0.008 -0.001 0.300 N2 C1 #3 N3 76 78 45 0 120.078 5.611 0.012 0.049 0.300 N3 C1 #3 N2 45 78 76 0 120.078 5.611 0.040 0.169 0.300 C7 C1 #3 N3 78 78 45 0 128.127 3.077 0.008 0.019 0.300 N3 C1 #3 C7 45 78 78 0 128.127 3.077 0.040 0.093 0.300 C3 C2 #4 C7 37 37 78 0 115.325 -1.114 0.031 -0.026 0.300 C7 C2 #4 C3 78 37 37 0 115.325 -1.114 0.020 -0.017 0.300 C3 C2 #4 H1 37 37 5 0 123.446 2.875 0.031 0.056 0.250 H1 C2 #4 C3 5 37 37 0 123.446 2.875 -0.001 -0.001 0.279 C7 C2 #4 H1 78 37 5 0 121.228 1.796 0.020 0.028 0.300 H1 C2 #4 C7 5 37 78 0 121.228 1.796 -0.001 0.000 0.100 C2 C3 #5 C4 37 37 37 0 122.157 2.180 0.031 -0.069 -0.411 C4 C3 #5 C2 37 37 37 0 122.157 2.180 0.037 -0.083 -0.411 C2 C3 #5 N4 37 37 45 0 118.806 6.469 0.031 0.150 0.300 N4 C3 #5 C2 45 37 37 0 118.806 6.469 0.037 0.181 0.300 C4 C3 #5 N4 37 37 45 0 119.036 6.699 0.037 0.187 0.300 N4 C3 #5 C4 45 37 37 0 119.036 6.699 0.037 0.188 0.300 C3 C4 #6 C5 37 37 37 0 120.861 0.884 0.037 -0.034 -0.411 C5 C4 #6 C3 37 37 37 0 120.861 0.884 0.024 -0.022 -0.411 C3 C4 #6 H2 37 37 5 0 121.056 0.485 0.037 0.011 0.250 H2 C4 #6 C3 5 37 37 0 121.056 0.485 0.004 0.001 0.279 C5 C4 #6 H2 37 37 5 0 118.083 -2.488 0.024 -0.038 0.250 H2 C4 #6 C5 5 37 37 0 118.083 -2.488 0.004 -0.007 0.279 C4 C5 #7 C6 37 37 78 0 118.008 1.569 0.024 0.029 0.300 C6 C5 #7 C4 78 37 37 0 118.008 1.569 0.029 0.034 0.300 C4 C5 #7 H3 37 37 5 0 123.238 2.667 0.024 0.041 0.250 H3 C5 #7 C4 5 37 37 0 123.238 2.667 -0.002 -0.004 0.279 C6 C5 #7 H3 78 37 5 0 118.754 -0.678 0.029 -0.015 0.300 H3 C5 #7 C6 5 37 78 0 118.754 -0.678 -0.002 0.000 0.100 N1 C6 #8 C5 76 78 37 0 129.177 -8.105 0.002 -0.015 0.300 C5 C6 #8 N1 37 78 76 0 129.177 -8.105 0.029 -0.177 0.300 N1 C6 #8 C7 76 78 78 0 111.169 -0.731 0.002 -0.001 0.300 C7 C6 #8 N1 78 78 76 0 111.169 -0.731 0.026 -0.015 0.300 C5 C6 #8 C7 37 78 78 0 119.654 -8.595 0.029 -0.188 0.300 C7 C6 #8 C5 78 78 37 0 119.654 -8.595 0.026 -0.171 0.300 C1 C7 #9 C2 78 78 37 0 133.925 5.676 0.008 0.035 0.300 C2 C7 #9 C1 37 78 78 0 133.925 5.676 0.020 0.087 0.300 C1 C7 #9 C6 78 78 78 0 102.081 2.622 0.008 0.016 0.300 C6 C7 #9 C1 78 78 78 0 102.081 2.622 0.026 0.052 0.300 C2 C7 #9 C6 37 78 78 0 123.994 -4.255 0.020 -0.066 0.300 C6 C7 #9 C2 78 78 37 0 123.994 -4.255 0.026 -0.085 0.300 C1 N3 #10 O1 78 45 32 0 119.121 4.159 0.040 0.126 0.300 O1 N3 #10 C1 32 45 78 0 119.121 4.159 0.009 0.029 0.300 C1 N3 #10 O2 78 45 32 0 116.015 1.053 0.040 0.032 0.300 O2 N3 #10 C1 32 45 78 0 116.015 1.053 0.013 0.010 0.300 O1 N3 #10 O2 32 45 32 0 124.802 -3.234 0.009 -0.022 0.300 O2 N3 #10 O1 32 45 32 0 124.802 -3.234 0.013 -0.031 0.300 C3 N4 #13 O3 37 45 32 0 117.985 0.128 0.037 0.004 0.300 O3 N4 #13 C3 32 45 37 0 117.985 0.128 0.007 0.001 0.300 C3 N4 #13 O4 37 45 32 0 117.887 0.030 0.037 0.001 0.300 O4 N4 #13 C3 32 45 37 0 117.887 0.030 0.008 0.000 0.300 O3 N4 #13 O4 32 45 32 0 124.128 -3.908 0.007 -0.020 0.300 O4 N4 #13 O3 32 45 32 0 124.128 -3.908 0.008 -0.022 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5047 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C1 C7 N3 #10 76 78 78 45 -1.147 0.001 0.045 N2 C1 N3 C7 #9 76 78 45 78 1.231 0.001 0.045 C7 C1 N3 N2 #2 78 78 45 76 -1.355 0.002 0.045 C3 C2 C7 H1 #16 37 37 78 5 0.093 0.000 0.035 C3 C2 H1 C7 #9 37 37 5 78 -0.101 0.000 0.035 C7 C2 H1 C3 #5 78 37 5 37 0.098 0.000 0.035 C2 C3 C4 N4 #13 37 37 37 45 0.099 0.000 0.035 C2 C3 N4 C4 #6 37 37 45 37 -0.096 0.000 0.035 C4 C3 N4 C2 #4 37 37 45 37 0.096 0.000 0.035 C3 C4 C5 H2 #17 37 37 37 5 0.062 0.000 0.015 C3 C4 H2 C5 #7 37 37 5 37 -0.062 0.000 0.015 C5 C4 H2 C3 #5 37 37 5 37 0.060 0.000 0.015 C4 C5 C6 H3 #18 37 37 78 5 0.000 0.000 0.035 C4 C5 H3 C6 #8 37 37 5 78 0.000 0.000 0.035 C6 C5 H3 C4 #6 78 37 5 37 0.000 0.000 0.035 N1 C6 C5 C7 #9 76 78 37 78 -0.069 0.000 0.045 N1 C6 C7 C5 #7 76 78 78 37 0.058 0.000 0.045 C5 C6 C7 N1 #1 37 78 78 76 -0.062 0.000 0.045 C1 C7 C2 C6 #8 78 78 37 78 -0.196 0.000 0.045 C1 C7 C6 C2 #4 78 78 78 37 0.144 0.000 0.045 C2 C7 C6 C1 #3 37 78 78 78 -0.170 0.000 0.045 C1 N3 O1 O2 #12 78 45 32 32 -2.438 0.020 0.150 C1 N3 O2 O1 #11 78 45 32 32 2.370 0.018 0.150 O1 N3 O2 C1 #3 32 45 32 78 -2.594 0.022 0.150 C3 N4 O3 O4 #15 37 45 32 32 -0.148 0.000 0.150 C3 N4 O4 O3 #14 37 45 32 32 0.148 0.000 0.150 O3 N4 O4 C3 #5 32 45 32 37 -0.158 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0651 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 C7 76 76 78 78 0 -0.369 0.000 0.000 3.600 0.000 N1 N2 #2 C1 #3 N3 76 76 78 45 0 178.305 0.003 0.000 3.600 0.000 N1 C6 #8 C5 #7 C4 76 78 37 37 0 179.981 0.000 0.000 6.000 0.000 N1 C6 #8 C5 #7 H3 76 78 37 5 0 -0.010 0.000 0.000 6.000 0.000 N1 C6 #8 C7 #9 C1 76 78 78 78 0 0.082 0.000 0.000 7.000 0.000 N1 C6 #8 C7 #9 C2 76 78 78 37 0 179.909 0.000 0.000 7.000 0.000 N2 N1 #1 C6 #8 C5 76 76 78 37 0 179.766 0.000 0.000 3.600 0.000 N2 N1 #1 C6 #8 C7 76 76 78 78 0 -0.308 0.000 0.000 3.600 0.000 N2 C1 #3 C7 #9 C2 76 78 78 37 0 -179.623 0.000 0.000 7.000 0.000 N2 C1 #3 C7 #9 C6 76 78 78 78 0 0.177 0.000 0.000 7.000 0.000 N2 C1 #3 N3 #10 O1 76 78 45 32 0 32.197 0.511 0.000 1.800 0.000 N2 C1 #3 N3 #10 O2 76 78 45 32 0 -150.516 0.436 0.000 1.800 0.000 C1 N2 #2 N1 #1 C6 78 76 76 78 0 0.405 0.000 0.000 3.600 0.000 C1 C7 #9 C2 #4 C3 78 78 37 37 0 179.905 0.000 0.000 6.000 0.000 C1 C7 #9 C2 #4 H1 78 78 37 5 0 -0.203 0.000 0.000 6.000 0.000 C1 C7 #9 C6 #8 C5 78 78 78 37 0 -179.984 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 C5 37 37 37 37 0 -0.050 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H2 37 37 37 5 0 -179.978 0.000 0.000 7.000 0.000 C2 C3 #5 N4 #13 O3 37 37 45 32 0 4.531 0.011 0.000 1.800 0.000 C2 C3 #5 N4 #13 O4 37 37 45 32 0 -175.636 0.010 0.000 1.800 0.000 C2 C7 #9 C1 #3 N3 37 78 78 45 0 1.835 0.007 0.000 7.000 0.000 C2 C7 #9 C6 #8 C5 37 78 78 37 0 -0.158 0.000 0.000 7.000 0.000 C3 C2 #4 C7 #9 C6 37 37 78 78 0 0.141 0.000 0.000 6.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 78 0 0.037 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H3 37 37 37 5 0 -179.972 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 C7 37 37 37 78 0 -0.036 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 H1 37 37 37 5 0 -179.925 0.000 0.000 7.000 0.000 C4 C3 #5 N4 #13 O3 37 37 45 32 0 -175.359 0.012 0.000 1.800 0.000 C4 C3 #5 N4 #13 O4 37 37 45 32 0 4.474 0.011 0.000 1.800 0.000 C4 C5 #7 C6 #8 C7 37 37 78 78 0 0.061 0.000 0.000 6.000 0.000 C5 C4 #6 C3 #5 N4 37 37 37 45 0 179.836 0.000 0.000 7.000 0.000 C6 C5 #7 C4 #6 H2 78 37 37 5 0 179.967 0.000 0.000 7.000 0.000 C6 C7 #9 C1 #3 N3 78 78 78 45 0 -178.365 0.006 0.000 7.000 0.000 C6 C7 #9 C2 #4 H1 78 78 37 5 0 -179.968 0.000 0.000 6.000 0.000 C7 C1 #3 N3 #10 O1 78 78 45 32 0 -149.369 0.467 0.000 1.800 0.000 C7 C1 #3 N3 #10 O2 78 78 45 32 0 27.919 0.395 0.000 1.800 0.000 C7 C2 #4 C3 #5 N4 78 37 37 45 0 -179.923 0.000 0.000 7.000 0.000 C7 C6 #8 C5 #7 H3 78 78 37 5 0 -179.930 0.000 0.000 6.000 0.000 N4 C3 #5 C2 #4 H1 45 37 37 5 0 0.188 0.000 0.000 7.000 0.000 N4 C3 #5 C4 #6 H2 45 37 37 5 0 -0.092 0.000 0.000 7.000 0.000 H2 C4 #6 C5 #7 H3 5 37 37 5 0 -0.042 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.8707 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 103.095 23.771 45.599 -21.828 77.471 1.853 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 3.597 0.043 0.388 -0.344 5.769 4.134 0.070 C2 #4 N2 #2 3.643 0.016 0.333 -0.317 5.697 4.134 0.070 C3 #5 N1 #1 4.113 -0.070 0.074 -0.144 -8.221 4.134 0.070 C3 #5 N2 #2 4.562 -0.054 0.019 -0.073 -7.421 4.134 0.070 C3 #5 C1 #3 3.724 0.002 0.296 -0.294 3.221 4.193 0.068 C4 #6 N1 #1 3.698 -0.009 0.279 -0.288 7.726 4.134 0.070 C4 #6 N2 #2 4.538 -0.055 0.021 -0.076 8.415 4.134 0.070 C4 #6 C1 #3 4.094 -0.067 0.092 -0.158 -4.411 4.193 0.068 C5 #7 N2 #2 3.557 0.072 0.442 -0.370 5.832 4.134 0.070 C5 #7 C1 #3 3.507 0.164 0.597 -0.433 -2.801 4.193 0.068 C5 #7 C2 #4 2.876 2.974 4.518 -1.544 1.011 4.193 0.068 C6 #8 C3 #5 2.781 4.146 6.055 -1.909 2.737 4.193 0.068 C7 #9 C4 #6 2.754 4.564 6.599 -2.035 0.546 4.193 0.068 N3 #10 N1 #1 3.531 0.040 0.393 -0.352 -51.101 4.050 0.072 N3 #10 C2 #4 3.232 0.556 1.219 -0.663 -7.840 4.115 0.069 N3 #10 C3 #5 4.596 -0.051 0.016 -0.067 9.011 4.115 0.069 N3 #10 C6 #8 3.568 0.051 0.402 -0.351 15.271 4.115 0.069 O1 #11 N1 #1 4.073 -0.064 0.037 -0.100 32.457 3.877 0.069 O1 #11 N2 #2 2.782 1.854 3.036 -1.182 35.438 3.877 0.069 O1 #11 C2 #4 4.369 -0.049 0.018 -0.067 4.259 3.955 0.064 O1 #11 C6 #8 4.413 -0.047 0.015 -0.063 -9.054 3.955 0.064 O1 #11 C7 #9 3.564 -0.018 0.236 -0.254 1.469 3.955 0.064 O2 #12 N1 #1 4.406 -0.047 0.013 -0.060 30.033 3.877 0.069 O2 #12 N2 #2 3.457 -0.004 0.288 -0.292 28.622 3.877 0.069 O2 #12 C2 #4 3.071 0.619 1.283 -0.664 6.032 3.955 0.064 O2 #12 C3 #5 4.456 -0.045 0.014 -0.059 -5.097 3.955 0.064 O2 #12 C6 #8 4.144 -0.060 0.035 -0.095 -9.635 3.955 0.064 O2 #12 C7 #9 2.875 1.485 2.498 -1.013 1.816 3.955 0.064 N4 #13 C5 #7 3.774 -0.039 0.205 -0.244 -6.439 4.115 0.069 N4 #13 C6 #8 4.249 -0.066 0.046 -0.112 16.392 4.115 0.069 N4 #13 C7 #9 3.719 -0.023 0.245 -0.268 -2.457 4.115 0.069 O3 #14 C2 #4 2.732 2.625 4.027 -1.402 5.075 3.955 0.064 O3 #14 C4 #6 3.590 -0.026 0.216 -0.242 5.336 3.955 0.064 O3 #14 C7 #9 4.121 -0.060 0.038 -0.098 1.697 3.955 0.064 O4 #15 C2 #4 3.583 -0.024 0.221 -0.245 3.886 3.955 0.064 O4 #15 C4 #6 2.738 2.561 3.941 -1.381 6.967 3.955 0.064 O4 #15 C5 #7 4.136 -0.060 0.036 -0.096 4.496 3.955 0.064 H1 #16 C1 #3 2.917 0.271 0.541 -0.270 4.621 3.793 0.025 H1 #16 C4 #6 3.462 -0.012 0.077 -0.089 -1.596 3.793 0.025 H1 #16 C5 #7 3.959 -0.023 0.014 -0.037 -1.354 3.793 0.025 H1 #16 C6 #8 3.445 -0.010 0.082 -0.092 2.501 3.793 0.025 H1 #16 N3 #10 3.096 0.052 0.219 -0.167 15.009 3.667 0.028 H1 #16 O2 #12 2.582 0.398 0.784 -0.386 -9.842 3.368 0.034 H1 #16 N4 #13 2.736 0.462 0.831 -0.369 12.161 3.667 0.028 H1 #16 O3 #14 2.481 0.676 1.174 -0.498 -10.235 3.368 0.034 H2 #17 C2 #4 3.449 -0.011 0.081 -0.091 -1.164 3.793 0.025 H2 #17 C6 #8 3.382 -0.002 0.102 -0.104 2.547 3.793 0.025 H2 #17 C7 #9 3.841 -0.024 0.021 -0.045 -0.525 3.793 0.025 H2 #17 N4 #13 2.708 0.527 0.922 -0.395 12.287 3.667 0.028 H2 #17 O4 #15 2.446 0.804 1.349 -0.546 -10.379 3.368 0.034 H3 #18 N1 #1 2.777 0.417 0.765 -0.347 -10.240 3.700 0.027 H3 #18 C2 #4 3.958 -0.023 0.014 -0.037 -1.355 3.793 0.025 H3 #18 C3 #5 3.442 -0.010 0.083 -0.092 1.423 3.793 0.025 H3 #18 C7 #9 3.397 -0.004 0.097 -0.101 -0.444 3.793 0.025 H3 #18 H2 #17 2.504 0.042 0.173 -0.131 2.194 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-METHANESULFONYL-N-PHENYLHYDROXYLAMINE 981051417 New Structure Name/Conformational Index: JINDAL RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 -O- O2 #3 O2S O3 #4 O2S N1 #5 NSO2 C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HO H7 #19 HC H8 #20 HC H9 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 6 O2 #3 32 O3 #4 32 N1 #5 43 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 21 H7 #19 5 H8 #20 5 H9 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.333 O1 #2 -0.317 O2 #3 -0.650 O3 #4 -0.650 N1 #5 -0.420 C1 #6 -0.150 C2 #7 -0.150 C3 #8 -0.150 C4 #9 0.199 C5 #10 -0.150 C6 #11 -0.150 C7 #12 0.105 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.400 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 48.34695 Bond Stretching 1.44338 Angle Bending 4.27607 Out-of-Plane Bending 0.02239 Stretch-Bend 0.37226 Bond Torsion Rotatable Bonds 11.42647 Ring Bonds 0.07676 Total Torsion 11.50324 Nonbonded vdW Repulsion 39.95205 vdW Attraction -21.26729 Net vdW 18.68476 Electrostatic 12.04485 RMS gradient = 3.60E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O2 #3 18 32 0 1.448 1.450 -0.002 0.003 10.748 S1 #1 O3 #4 18 32 0 1.453 1.450 0.003 0.007 10.748 S1 #1 N1 #5 18 43 0 1.715 1.710 0.005 0.005 3.301 S1 #1 C7 #12 18 1 0 1.784 1.772 0.012 0.035 3.258 O1 #2 N1 #5 6 43 0 1.445 1.426 0.019 0.100 3.937 O1 #2 H6 #18 6 21 0 0.982 0.972 0.010 0.050 7.794 N1 #5 C4 #9 43 37 0 1.439 1.428 0.011 0.038 4.764 C1 #6 C2 #7 37 37 0 1.394 1.374 0.020 0.149 5.573 C1 #6 C6 #11 37 37 0 1.393 1.374 0.019 0.146 5.573 C1 #6 H1 #13 37 5 0 1.087 1.084 0.003 0.004 5.306 C2 #7 C3 #8 37 37 0 1.397 1.374 0.023 0.208 5.573 C2 #7 H2 #14 37 5 0 1.087 1.084 0.003 0.004 5.306 C3 #8 C4 #9 37 37 0 1.400 1.374 0.026 0.259 5.573 C3 #8 H3 #15 37 5 0 1.086 1.084 0.002 0.002 5.306 C4 #9 C5 #10 37 37 0 1.398 1.374 0.024 0.225 5.573 C5 #10 C6 #11 37 37 0 1.396 1.374 0.022 0.194 5.573 C5 #10 H4 #16 37 5 0 1.088 1.084 0.004 0.007 5.306 C6 #11 H5 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #12 H7 #19 1 5 0 1.091 1.093 -0.002 0.002 4.766 C7 #12 H8 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #12 H9 #21 1 5 0 1.091 1.093 -0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.4434 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O2 S1 #1 O3 32 18 32 0 120.641 120.924 -0.283 0.003 1.569 O2 S1 #1 N1 32 18 43 0 109.819 108.548 1.271 0.055 1.569 O2 S1 #1 C7 32 18 1 0 108.458 107.066 1.392 0.061 1.446 O3 S1 #1 N1 32 18 43 0 106.065 108.548 -2.483 0.216 1.569 O3 S1 #1 C7 32 18 1 0 107.596 107.066 0.530 0.009 1.446 N1 S1 #1 C7 43 18 1 0 102.814 98.014 4.800 0.707 1.449 N1 O1 #2 H6 43 6 21 0 103.819 103.253 0.566 0.007 1.058 S1 N1 #5 O1 18 43 6 0 108.006 104.311 3.695 0.488 1.673 S1 N1 #5 C4 18 43 37 0 118.004 112.132 5.872 0.859 1.185 O1 N1 #5 C4 6 43 37 0 111.624 105.833 5.791 1.071 1.519 C2 C1 #6 C6 37 37 37 0 119.935 119.977 -0.042 0.000 0.669 C2 C1 #6 H1 37 37 5 0 120.077 120.571 -0.494 0.003 0.563 C6 C1 #6 H1 37 37 5 0 119.987 120.571 -0.584 0.004 0.563 C1 C2 #7 C3 37 37 37 0 120.053 119.977 0.076 0.000 0.669 C1 C2 #7 H2 37 37 5 0 119.980 120.571 -0.591 0.004 0.563 C3 C2 #7 H2 37 37 5 0 119.966 120.571 -0.605 0.005 0.563 C2 C3 #8 C4 37 37 37 0 120.377 119.977 0.400 0.002 0.669 C2 C3 #8 H3 37 37 5 0 118.817 120.571 -1.754 0.038 0.563 C4 C3 #8 H3 37 37 5 0 120.806 120.571 0.235 0.001 0.563 N1 C4 #9 C3 43 37 37 0 122.153 117.860 4.293 0.397 1.013 N1 C4 #9 C5 43 37 37 0 118.639 117.860 0.779 0.013 1.013 C3 C4 #9 C5 37 37 37 0 119.110 119.977 -0.867 0.011 0.669 C4 C5 #10 C6 37 37 37 0 120.524 119.977 0.547 0.004 0.669 C4 C5 #10 H4 37 37 5 0 120.230 120.571 -0.341 0.001 0.563 C6 C5 #10 H4 37 37 5 0 119.245 120.571 -1.326 0.022 0.563 C1 C6 #11 C5 37 37 37 0 119.994 119.977 0.017 0.000 0.669 C1 C6 #11 H5 37 37 5 0 120.147 120.571 -0.424 0.002 0.563 C5 C6 #11 H5 37 37 5 0 119.859 120.571 -0.712 0.006 0.563 S1 C7 #12 H7 18 1 5 0 109.515 106.855 2.660 0.101 0.663 S1 C7 #12 H8 18 1 5 0 107.531 106.855 0.676 0.007 0.663 S1 C7 #12 H9 18 1 5 0 109.377 106.855 2.522 0.091 0.663 H7 C7 #12 H8 5 1 5 0 109.361 108.836 0.525 0.003 0.516 H7 C7 #12 H9 5 1 5 0 111.490 108.836 2.654 0.078 0.516 H8 C7 #12 H9 5 1 5 0 109.480 108.836 0.644 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 4.2761 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O2 S1 #1 O3 32 18 32 0 120.641 -0.283 -0.002 0.001 0.404 O3 S1 #1 O2 32 18 32 0 120.641 -0.283 0.003 -0.001 0.404 O2 S1 #1 N1 32 18 43 0 109.819 1.271 -0.002 -0.002 0.384 N1 S1 #1 O2 43 18 32 0 109.819 1.271 0.005 0.004 0.281 O2 S1 #1 C7 32 18 1 0 108.458 1.392 -0.002 -0.003 0.390 C7 S1 #1 O2 1 18 32 0 108.458 1.392 0.012 -0.004 -0.091 O3 S1 #1 N1 32 18 43 0 106.065 -2.483 0.003 -0.007 0.384 N1 S1 #1 O3 43 18 32 0 106.065 -2.483 0.005 -0.008 0.281 O3 S1 #1 C7 32 18 1 0 107.596 0.530 0.003 0.002 0.390 C7 S1 #1 O3 1 18 32 0 107.596 0.530 0.012 -0.002 -0.091 N1 S1 #1 C7 43 18 1 0 102.814 4.800 0.005 0.035 0.607 C7 S1 #1 N1 1 18 43 0 102.814 4.800 0.012 -0.001 -0.008 N1 O1 #2 H6 43 6 21 0 103.819 0.566 0.019 0.008 0.300 H6 O1 #2 N1 21 6 43 0 103.819 0.566 0.010 0.001 0.100 S1 N1 #5 O1 18 43 6 0 108.006 3.695 0.005 0.022 0.500 O1 N1 #5 S1 6 43 18 0 108.006 3.695 0.019 0.053 0.300 S1 N1 #5 C4 18 43 37 0 118.004 5.872 0.005 0.035 0.500 C4 N1 #5 S1 37 43 18 0 118.004 5.872 0.011 0.047 0.300 O1 N1 #5 C4 6 43 37 0 111.624 5.791 0.019 0.083 0.300 C4 N1 #5 O1 37 43 6 0 111.624 5.791 0.011 0.047 0.300 C2 C1 #6 C6 37 37 37 0 119.935 -0.042 0.020 0.001 -0.411 C6 C1 #6 C2 37 37 37 0 119.935 -0.042 0.019 0.001 -0.411 C2 C1 #6 H1 37 37 5 0 120.077 -0.494 0.020 -0.006 0.250 H1 C1 #6 C2 5 37 37 0 120.077 -0.494 0.003 -0.001 0.279 C6 C1 #6 H1 37 37 5 0 119.987 -0.584 0.019 -0.007 0.250 H1 C1 #6 C6 5 37 37 0 119.987 -0.584 0.003 -0.001 0.279 C1 C2 #7 C3 37 37 37 0 120.053 0.076 0.020 -0.002 -0.411 C3 C2 #7 C1 37 37 37 0 120.053 0.076 0.023 -0.002 -0.411 C1 C2 #7 H2 37 37 5 0 119.980 -0.591 0.020 -0.007 0.250 H2 C2 #7 C1 5 37 37 0 119.980 -0.591 0.003 -0.001 0.279 C3 C2 #7 H2 37 37 5 0 119.966 -0.605 0.023 -0.009 0.250 H2 C2 #7 C3 5 37 37 0 119.966 -0.605 0.003 -0.001 0.279 C2 C3 #8 C4 37 37 37 0 120.377 0.400 0.023 -0.010 -0.411 C4 C3 #8 C2 37 37 37 0 120.377 0.400 0.026 -0.011 -0.411 C2 C3 #8 H3 37 37 5 0 118.817 -1.754 0.023 -0.026 0.250 H3 C3 #8 C2 5 37 37 0 118.817 -1.754 0.002 -0.003 0.279 C4 C3 #8 H3 37 37 5 0 120.806 0.235 0.026 0.004 0.250 H3 C3 #8 C4 5 37 37 0 120.806 0.235 0.002 0.000 0.279 N1 C4 #9 C3 43 37 37 0 122.153 4.293 0.011 0.035 0.300 C3 C4 #9 N1 37 37 43 0 122.153 4.293 0.026 0.084 0.300 N1 C4 #9 C5 43 37 37 0 118.639 0.779 0.011 0.006 0.300 C5 C4 #9 N1 37 37 43 0 118.639 0.779 0.024 0.014 0.300 C3 C4 #9 C5 37 37 37 0 119.110 -0.867 0.026 0.023 -0.411 C5 C4 #9 C3 37 37 37 0 119.110 -0.867 0.024 0.022 -0.411 C4 C5 #10 C6 37 37 37 0 120.524 0.547 0.024 -0.014 -0.411 C6 C5 #10 C4 37 37 37 0 120.524 0.547 0.022 -0.013 -0.411 C4 C5 #10 H4 37 37 5 0 120.230 -0.341 0.024 -0.005 0.250 H4 C5 #10 C4 5 37 37 0 120.230 -0.341 0.004 -0.001 0.279 C6 C5 #10 H4 37 37 5 0 119.245 -1.326 0.022 -0.019 0.250 H4 C5 #10 C6 5 37 37 0 119.245 -1.326 0.004 -0.004 0.279 C1 C6 #11 C5 37 37 37 0 119.994 0.017 0.019 0.000 -0.411 C5 C6 #11 C1 37 37 37 0 119.994 0.017 0.022 0.000 -0.411 C1 C6 #11 H5 37 37 5 0 120.147 -0.424 0.019 -0.005 0.250 H5 C6 #11 C1 5 37 37 0 120.147 -0.424 0.003 -0.001 0.279 C5 C6 #11 H5 37 37 5 0 119.859 -0.712 0.022 -0.010 0.250 H5 C6 #11 C5 5 37 37 0 119.859 -0.712 0.003 -0.002 0.279 S1 C7 #12 H7 18 1 5 0 109.515 2.660 0.012 0.018 0.218 H7 C7 #12 S1 5 1 18 0 109.515 2.660 -0.002 -0.002 0.121 S1 C7 #12 H8 18 1 5 0 107.531 0.676 0.012 0.005 0.218 H8 C7 #12 S1 5 1 18 0 107.531 0.676 0.000 0.000 0.121 S1 C7 #12 H9 18 1 5 0 109.377 2.522 0.012 0.017 0.218 H9 C7 #12 S1 5 1 18 0 109.377 2.522 -0.002 -0.001 0.121 H7 C7 #12 H8 5 1 5 0 109.361 0.525 -0.002 0.000 0.115 H8 C7 #12 H7 5 1 5 0 109.361 0.525 0.000 0.000 0.115 H7 C7 #12 H9 5 1 5 0 111.490 2.654 -0.002 -0.002 0.115 H9 C7 #12 H7 5 1 5 0 111.490 2.654 -0.002 -0.001 0.115 H8 C7 #12 H9 5 1 5 0 109.480 0.644 0.000 0.000 0.115 H9 C7 #12 H8 5 1 5 0 109.480 0.644 -0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3723 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 O1 C4 #9 18 43 6 37 -44.303 0.000 0.000 S1 N1 C4 O1 #2 18 43 37 6 48.793 0.000 0.000 O1 N1 C4 S1 #1 6 43 37 18 -45.605 0.000 0.000 C2 C1 C6 H1 #13 37 37 37 5 0.000 0.000 0.015 C2 C1 H1 C6 #11 37 37 5 37 0.000 0.000 0.015 C6 C1 H1 C2 #7 37 37 5 37 0.000 0.000 0.015 C1 C2 C3 H2 #14 37 37 37 5 0.000 0.000 0.015 C1 C2 H2 C3 #8 37 37 5 37 0.000 0.000 0.015 C3 C2 H2 C1 #6 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H3 #15 37 37 37 5 0.305 0.000 0.015 C2 C3 H3 C4 #9 37 37 5 37 -0.300 0.000 0.015 C4 C3 H3 C2 #7 37 37 5 37 0.306 0.000 0.015 N1 C4 C3 C5 #10 43 37 37 37 -3.180 0.008 0.035 N1 C4 C5 C3 #8 43 37 37 37 3.068 0.007 0.035 C3 C4 C5 N1 #5 37 37 37 43 -3.082 0.007 0.035 C4 C5 C6 H4 #16 37 37 37 5 0.151 0.000 0.015 C4 C5 H4 C6 #11 37 37 5 37 -0.150 0.000 0.015 C6 C5 H4 C4 #9 37 37 5 37 0.149 0.000 0.015 C1 C6 C5 H5 #17 37 37 37 5 0.063 0.000 0.015 C1 C6 H5 C5 #10 37 37 5 37 -0.063 0.000 0.015 C5 C6 H5 C1 #6 37 37 5 37 0.062 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0224 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #5 O1 #2 H6 18 43 6 21 0 -59.136 0.000 0.000 0.000 0.274 S1 N1 #5 C4 #9 C3 18 43 37 37 0 -104.642 4.000 0.372 2.284 2.034 S1 N1 #5 C4 #9 C5 18 43 37 37 0 71.733 2.490 0.372 2.284 2.034 O1 N1 #5 S1 #1 O2 6 43 18 32 0 175.264 0.005 0.000 0.000 0.350 O1 N1 #5 S1 #1 O3 6 43 18 32 0 43.386 0.062 0.000 0.000 0.350 O1 N1 #5 S1 #1 C7 6 43 18 1 0 -69.452 0.021 0.000 0.000 0.350 O1 N1 #5 C4 #9 C3 6 43 37 37 0 21.331 1.559 0.000 2.000 1.800 O1 N1 #5 C4 #9 C5 6 43 37 37 0 -162.293 0.545 0.000 2.000 1.800 O2 S1 #1 N1 #5 C4 32 18 43 37 0 -57.022 1.699 0.812 1.513 1.266 O2 S1 #1 C7 #12 H7 32 18 1 5 0 49.817 0.368 0.000 0.585 0.388 O2 S1 #1 C7 #12 H8 32 18 1 5 0 -68.921 0.530 0.000 0.585 0.388 O2 S1 #1 C7 #12 H9 32 18 1 5 0 172.274 0.026 0.000 0.585 0.388 O3 S1 #1 N1 #5 C4 32 18 43 37 0 171.100 0.109 0.812 1.513 1.266 O3 S1 #1 C7 #12 H7 32 18 1 5 0 -178.152 0.002 0.000 0.585 0.388 O3 S1 #1 C7 #12 H8 32 18 1 5 0 63.109 0.468 0.000 0.585 0.388 O3 S1 #1 C7 #12 H9 32 18 1 5 0 -55.695 0.404 0.000 0.585 0.388 N1 S1 #1 C7 #12 H7 43 18 1 5 0 -66.446 -0.343 0.000 -0.412 0.121 N1 S1 #1 C7 #12 H8 43 18 1 5 0 174.816 -0.001 0.000 -0.412 0.121 N1 S1 #1 C7 #12 H9 43 18 1 5 0 56.011 -0.282 0.000 -0.412 0.121 N1 C4 #9 C3 #8 C2 43 37 37 37 0 177.235 0.016 0.000 7.000 0.000 N1 C4 #9 C3 #8 H3 43 37 37 5 0 -3.120 0.021 0.000 7.000 0.000 N1 C4 #9 C5 #10 C6 43 37 37 37 0 -177.288 0.016 0.000 7.000 0.000 N1 C4 #9 C5 #10 H4 43 37 37 5 0 2.886 0.018 0.000 7.000 0.000 C1 C2 #7 C3 #8 C4 37 37 37 37 0 -0.484 0.000 0.000 7.000 0.000 C1 C2 #7 C3 #8 H3 37 37 37 5 0 179.864 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 C4 37 37 37 37 0 0.332 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 H4 37 37 37 5 0 -179.841 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 C5 37 37 37 37 0 0.072 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 H5 37 37 37 5 0 -179.856 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 0.876 0.002 0.000 7.000 0.000 C3 C2 #7 C1 #6 C6 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C3 C2 #7 C1 #6 H1 37 37 37 5 0 179.947 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 C6 37 37 37 37 0 -0.800 0.001 0.000 7.000 0.000 C3 C4 #9 C5 #10 H4 37 37 37 5 0 179.374 0.001 0.000 7.000 0.000 C4 N1 #5 S1 #1 C7 37 43 18 1 0 58.262 -0.256 0.823 -1.220 -0.770 C4 N1 #5 O1 #2 H6 37 43 6 21 0 169.570 0.020 0.000 0.000 0.274 C4 C3 #8 C2 #7 H2 37 37 37 5 0 179.452 0.001 0.000 7.000 0.000 C4 C5 #10 C6 #11 H5 37 37 37 5 0 -179.740 0.000 0.000 7.000 0.000 C5 C4 #9 C3 #8 H3 37 37 37 5 0 -179.480 0.001 0.000 7.000 0.000 C5 C6 #11 C1 #6 H1 37 37 37 5 0 -179.871 0.000 0.000 7.000 0.000 C6 C1 #6 C2 #7 H2 37 37 37 5 0 -179.932 0.000 0.000 7.000 0.000 H1 C1 #6 C2 #7 H2 5 37 37 5 0 0.011 0.000 0.000 7.000 0.000 H1 C1 #6 C6 #11 H5 5 37 37 5 0 0.201 0.000 0.000 7.000 0.000 H2 C2 #7 C3 #8 H3 5 37 37 5 0 -0.199 0.000 0.000 7.000 0.000 H4 C5 #10 C6 #11 H5 5 37 37 5 0 0.087 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 11.5032 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 42.156 18.685 39.952 -21.267 12.045 11.426 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 O1 #2 3.809 -0.068 0.035 -0.103 13.297 3.590 0.076 O3 #4 O1 #2 2.761 0.841 1.677 -0.835 18.259 3.590 0.076 C1 #6 N1 #5 4.241 -0.063 0.038 -0.101 4.876 4.055 0.068 C2 #7 S1 #1 4.851 -0.074 0.015 -0.088 -13.547 4.100 0.133 C2 #7 O1 #2 4.149 -0.057 0.032 -0.089 3.760 3.936 0.063 C2 #7 N1 #5 3.758 -0.046 0.177 -0.223 4.121 4.055 0.068 C3 #8 S1 #1 3.679 -0.026 0.514 -0.540 -13.351 4.100 0.133 C3 #8 O1 #2 2.761 2.167 3.405 -1.238 4.213 3.936 0.063 C3 #8 O2 #3 4.308 -0.052 0.021 -0.073 7.430 3.955 0.064 C4 #9 O2 #3 3.144 0.426 0.996 -0.570 -10.085 3.955 0.064 C4 #9 O3 #4 3.856 -0.063 0.089 -0.152 -8.249 3.955 0.064 C4 #9 C1 #6 2.803 3.845 5.661 -1.817 -2.606 4.193 0.068 C5 #10 S1 #1 3.335 0.586 1.605 -1.019 -14.708 4.100 0.133 C5 #10 O1 #2 3.665 -0.046 0.154 -0.200 3.188 3.936 0.063 C5 #10 O2 #3 3.139 0.439 1.015 -0.577 10.154 3.955 0.064 C5 #10 C2 #7 2.787 4.068 5.953 -1.885 1.975 4.193 0.068 C6 #11 S1 #1 4.594 -0.096 0.030 -0.126 -14.294 4.100 0.133 C6 #11 O2 #3 4.299 -0.053 0.022 -0.074 7.444 3.955 0.064 C6 #11 N1 #5 3.728 -0.040 0.195 -0.235 4.153 4.055 0.068 C6 #11 C3 #8 2.789 4.043 5.920 -1.877 1.974 4.193 0.068 C7 #12 O1 #2 3.127 0.201 0.660 -0.459 -2.614 3.771 0.068 C7 #12 C2 #7 4.546 -0.049 0.016 -0.065 -1.140 4.075 0.067 C7 #12 C3 #8 3.526 0.054 0.395 -0.341 -1.465 4.075 0.067 C7 #12 C4 #9 3.175 0.607 1.279 -0.672 1.617 4.075 0.067 C7 #12 C5 #10 3.986 -0.066 0.088 -0.154 -1.298 4.075 0.067 H1 #13 C3 #8 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H1 #13 C4 #9 3.891 -0.024 0.018 -0.042 2.515 3.793 0.025 H1 #13 C5 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H2 #14 C4 #9 3.411 -0.006 0.092 -0.098 2.148 3.793 0.025 H2 #14 C5 #10 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H2 #14 C6 #11 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H2 #14 H1 #13 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H3 #15 S1 #1 3.867 -0.048 0.025 -0.073 16.949 3.643 0.054 H3 #15 O1 #2 2.439 0.729 1.253 -0.524 -6.344 3.325 0.035 H3 #15 N1 #5 2.738 0.333 0.661 -0.328 -5.629 3.563 0.030 H3 #15 C1 #6 3.393 -0.003 0.098 -0.101 -1.627 3.793 0.025 H3 #15 C5 #10 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #15 C6 #11 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H3 #15 C7 #12 3.491 -0.027 0.041 -0.068 1.480 3.599 0.028 H3 #15 H2 #14 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H4 #16 S1 #1 3.252 -0.005 0.223 -0.227 20.107 3.643 0.054 H4 #16 O2 #3 2.709 0.187 0.470 -0.284 -11.737 3.368 0.034 H4 #16 N1 #5 2.656 0.502 0.900 -0.398 -5.799 3.563 0.030 H4 #16 C1 #6 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H4 #16 C2 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H4 #16 C3 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #17 C2 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H5 #17 C3 #8 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H5 #17 C4 #9 3.409 -0.006 0.093 -0.098 2.149 3.793 0.025 H5 #17 H1 #13 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 H5 #17 H4 #16 2.469 0.060 0.203 -0.143 2.224 2.970 0.022 H6 #18 S1 #1 2.618 0.456 1.046 -0.590 49.761 3.305 0.065 H6 #18 O3 #4 2.296 -0.011 0.053 -0.064 -36.804 2.494 0.019 H6 #18 C4 #9 3.176 -0.024 0.075 -0.098 6.145 3.403 0.031 H6 #18 C7 #12 3.460 -0.030 0.016 -0.046 3.981 3.276 0.033 H7 #19 O1 #2 3.589 -0.030 0.013 -0.043 0.000 3.325 0.035 H7 #19 O2 #3 2.814 0.085 0.307 -0.222 0.000 3.368 0.034 H7 #19 O3 #4 3.538 -0.032 0.018 -0.050 0.000 3.368 0.034 H7 #19 N1 #5 2.979 0.072 0.263 -0.190 0.000 3.563 0.030 H7 #19 C2 #7 3.845 -0.024 0.021 -0.045 0.000 3.793 0.025 H7 #19 C3 #8 3.093 0.103 0.288 -0.185 0.000 3.793 0.025 H7 #19 C4 #9 2.899 0.296 0.576 -0.280 0.000 3.793 0.025 H7 #19 C5 #10 3.516 -0.017 0.064 -0.081 0.000 3.793 0.025 H8 #20 O2 #3 2.925 0.023 0.196 -0.172 0.000 3.368 0.034 H8 #20 O3 #4 2.866 0.052 0.248 -0.197 0.000 3.368 0.034 H8 #20 N1 #5 3.684 -0.028 0.019 -0.048 0.000 3.563 0.030 H9 #21 O1 #2 2.742 0.117 0.364 -0.247 0.000 3.325 0.035 H9 #21 O2 #3 3.540 -0.032 0.018 -0.050 0.000 3.368 0.034 H9 #21 O3 #4 2.838 0.068 0.278 -0.210 0.000 3.368 0.034 H9 #21 N1 #5 2.884 0.144 0.379 -0.235 0.000 3.563 0.030 H9 #21 C3 #8 3.428 -0.008 0.087 -0.095 0.000 3.793 0.025 H9 #21 C4 #9 3.386 -0.002 0.101 -0.103 0.000 3.793 0.025 H9 #21 H3 #15 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (1,3,4,5-TETRAHYDRO-5,5-DIMETHYLPYRROLO(4,3,2-DE)QUINOLINIO 981051417 New Structure Name/Conformational Index: JINDOZ RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO4 O1 #2 OSO3 O2 #3 O3S O3 #4 O3S O4 #5 O3S N1 #6 NPYL N2 #7 NR+ C1 #8 C5A C2 #9 C5B C3 #10 C5B C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CB C8 #15 C5A C9 #16 CR C10 #17 CR C11 #18 CR C12 #19 CR H1 #20 HPYL H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H13 #32 HC H14 #33 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 6 O2 #3 32 O3 #4 32 O4 #5 32 N1 #6 39 N2 #7 34 C1 #8 63 C2 #9 64 C3 #10 64 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 37 C8 #15 63 C9 #16 1 C10 #17 1 C11 #18 1 C12 #19 1 H1 #20 23 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H13 #32 5 H14 #33 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 -0.333 O3 #4 -0.333 O4 #5 -0.333 N1 #6 0.000 N2 #7 1.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.634 O1 #2 -0.266 O2 #3 -0.817 O3 #4 -0.817 O4 #5 -0.817 N1 #6 0.033 N2 #7 -0.873 C1 #8 -0.302 C2 #9 -0.181 C3 #10 0.000 C4 #11 0.364 C5 #12 0.083 C6 #13 -0.150 C7 #14 -0.150 C8 #15 -0.152 C9 #16 0.181 C10 #17 0.503 C11 #18 0.503 C12 #19 0.503 H1 #20 0.270 H2 #21 0.150 H3 #22 0.150 H4 #23 0.150 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 3.59891 Bond Stretching 7.12130 Angle Bending 18.99951 Out-of-Plane Bending 0.01099 Stretch-Bend 1.13264 Bond Torsion Rotatable Bonds 7.24789 Ring Bonds -2.01323 Total Torsion 5.23466 Nonbonded vdW Repulsion 82.54288 vdW Attraction -46.90316 Net vdW 35.63972 Electrostatic -64.53992 RMS gradient = 3.09E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 6 0 1.644 1.630 0.014 0.068 5.326 S1 #1 O2 #3 18 32 0 1.456 1.450 0.006 0.023 10.748 S1 #1 O3 #4 18 32 0 1.463 1.450 0.013 0.128 10.748 S1 #1 O4 #5 18 32 0 1.461 1.450 0.011 0.088 10.748 O1 #2 C5 #12 6 37 0 1.366 1.376 -0.010 0.043 5.614 N1 #6 C1 #8 39 63 0 1.380 1.364 0.016 0.109 6.301 N1 #6 C8 #15 39 63 0 1.379 1.364 0.015 0.100 6.301 N1 #6 H1 #20 39 23 0 1.012 1.012 0.000 0.000 7.112 N2 #7 C4 #11 34 37 0 1.534 1.450 0.084 1.873 4.347 N2 #7 C10 #17 34 1 0 1.564 1.480 0.084 1.648 3.844 N2 #7 C11 #18 34 1 0 1.525 1.480 0.045 0.503 3.844 N2 #7 C12 #19 34 1 0 1.521 1.480 0.041 0.427 3.844 C1 #8 C2 #9 63 64 0 1.374 1.377 -0.003 0.005 7.118 C1 #8 H2 #21 63 5 0 1.082 1.080 0.002 0.002 5.531 C2 #9 C3 #10 64 64 0 1.412 1.418 -0.006 0.013 4.313 C2 #9 C9 #16 64 1 0 1.480 1.469 0.011 0.039 4.518 C3 #10 C4 #11 64 37 0 1.406 1.379 0.027 0.304 6.161 C3 #10 C8 #15 64 63 0 1.385 1.377 0.008 0.036 7.118 C4 #11 C5 #12 37 37 0 1.401 1.374 0.027 0.270 5.573 C5 #12 C6 #13 37 37 0 1.403 1.374 0.029 0.321 5.573 C6 #13 C7 #14 37 37 0 1.403 1.374 0.029 0.320 5.573 C6 #13 H3 #22 37 5 0 1.091 1.084 0.007 0.017 5.306 C7 #14 C8 #15 37 63 0 1.396 1.372 0.024 0.244 6.095 C7 #14 H4 #23 37 5 0 1.086 1.084 0.002 0.001 5.306 C9 #16 C10 #17 1 1 0 1.550 1.508 0.042 0.502 4.258 C9 #16 H5 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #16 H6 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #17 H7 #26 1 5 0 1.099 1.093 0.006 0.011 4.766 C10 #17 H8 #27 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #18 H9 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #18 H10 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #18 H11 #30 1 5 0 1.088 1.093 -0.005 0.009 4.766 C12 #19 H12 #31 1 5 0 1.088 1.093 -0.005 0.008 4.766 C12 #19 H13 #32 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #19 H14 #33 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 7.1213 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 6 18 32 0 103.563 108.063 -4.500 0.841 1.837 O1 S1 #1 O3 6 18 32 0 104.933 108.063 -3.130 0.403 1.837 O1 S1 #1 O4 6 18 32 0 101.944 108.063 -6.119 1.572 1.837 O2 S1 #1 O3 32 18 32 0 115.267 120.924 -5.657 1.144 1.569 O2 S1 #1 O4 32 18 32 0 115.791 120.924 -5.133 0.939 1.569 O3 S1 #1 O4 32 18 32 0 113.152 120.924 -7.772 2.190 1.569 S1 O1 #2 C5 18 6 37 0 117.969 114.473 3.496 0.374 1.429 C1 N1 #6 C8 63 39 63 0 110.205 109.599 0.606 0.009 1.152 C1 N1 #6 H1 63 39 23 0 125.222 127.770 -2.548 0.080 0.551 C8 N1 #6 H1 63 39 23 0 124.571 127.770 -3.199 0.126 0.551 C4 N2 #7 C10 37 34 1 0 110.104 109.045 1.059 0.028 1.141 C4 N2 #7 C11 37 34 1 0 107.924 109.045 -1.121 0.032 1.141 C4 N2 #7 C12 37 34 1 0 110.260 109.045 1.215 0.037 1.141 C10 N2 #7 C11 1 34 1 0 110.892 112.251 -1.359 0.035 0.862 C10 N2 #7 C12 1 34 1 0 107.644 112.251 -4.607 0.414 0.862 C11 N2 #7 C12 1 34 1 0 110.028 112.251 -2.223 0.095 0.862 N1 C1 #8 C2 39 63 64 0 107.448 107.255 0.193 0.001 0.813 N1 C1 #8 H2 39 63 5 0 120.381 121.127 -0.746 0.008 0.617 C2 C1 #8 H2 64 63 5 0 132.169 131.721 0.448 0.003 0.577 C1 C2 #9 C3 63 64 64 0 107.561 108.239 -0.678 0.009 0.866 C1 C2 #9 C9 63 64 1 0 133.885 128.041 5.844 0.557 0.776 C3 C2 #9 C9 64 64 1 0 118.554 128.061 -9.507 1.619 0.766 C2 C3 #10 C4 64 64 37 0 129.576 136.087 -6.511 0.830 0.854 C2 C3 #10 C8 64 64 63 0 108.367 108.239 0.128 0.000 0.866 C4 C3 #10 C8 37 64 63 0 122.057 117.966 4.091 0.323 0.906 N2 C4 #11 C3 34 37 64 0 114.753 113.905 0.848 0.017 1.074 N2 C4 #11 C5 34 37 37 0 128.591 116.423 12.168 3.059 1.030 C3 C4 #11 C5 64 37 37 0 116.632 112.567 4.065 0.149 0.423 O1 C5 #12 C4 6 37 37 0 121.302 116.495 4.807 0.474 0.968 O1 C5 #12 C6 6 37 37 0 117.573 116.495 1.078 0.024 0.968 C4 C5 #12 C6 37 37 37 0 121.125 119.977 1.148 0.019 0.669 C5 C6 #13 C7 37 37 37 0 121.657 119.977 1.680 0.041 0.669 C5 C6 #13 H3 37 37 5 0 119.033 120.571 -1.538 0.030 0.563 C7 C6 #13 H3 37 37 5 0 119.268 120.571 -1.303 0.021 0.563 C6 C7 #14 C8 37 37 63 0 116.847 111.243 5.604 0.316 0.478 C6 C7 #14 H4 37 37 5 0 120.876 120.571 0.305 0.001 0.563 C8 C7 #14 H4 63 37 5 0 122.255 121.238 1.017 0.016 0.702 N1 C8 #15 C3 39 63 64 0 106.413 107.255 -0.842 0.013 0.813 N1 C8 #15 C7 39 63 37 0 131.956 132.046 -0.090 0.000 1.011 C3 C8 #15 C7 64 63 37 0 121.629 122.881 -1.252 0.024 0.679 C2 C9 #16 C10 64 1 1 0 109.099 111.064 -1.965 0.085 0.988 C2 C9 #16 H5 64 1 5 0 109.900 110.457 -0.557 0.004 0.622 C2 C9 #16 H6 64 1 5 0 110.630 110.457 0.173 0.000 0.622 C10 C9 #16 H5 1 1 5 0 110.207 110.549 -0.342 0.002 0.636 C10 C9 #16 H6 1 1 5 0 109.320 110.549 -1.229 0.021 0.636 H5 C9 #16 H6 5 1 5 0 107.673 108.836 -1.163 0.015 0.516 N2 C10 #17 C9 34 1 1 0 114.811 106.493 8.318 1.684 1.179 N2 C10 #17 H7 34 1 5 0 106.209 106.224 -0.015 0.000 0.872 N2 C10 #17 H8 34 1 5 0 107.051 106.224 0.827 0.013 0.872 C9 C10 #17 H7 1 1 5 0 110.102 110.549 -0.447 0.003 0.636 C9 C10 #17 H8 1 1 5 0 110.202 110.549 -0.347 0.002 0.636 H7 C10 #17 H8 5 1 5 0 108.189 108.836 -0.647 0.005 0.516 N2 C11 #18 H9 34 1 5 0 109.767 106.224 3.543 0.234 0.872 N2 C11 #18 H10 34 1 5 0 107.678 106.224 1.454 0.040 0.872 N2 C11 #18 H11 34 1 5 0 109.846 106.224 3.622 0.244 0.872 H9 C11 #18 H10 5 1 5 0 109.715 108.836 0.879 0.009 0.516 H9 C11 #18 H11 5 1 5 0 111.697 108.836 2.861 0.091 0.516 H10 C11 #18 H11 5 1 5 0 108.040 108.836 -0.796 0.007 0.516 N2 C12 #19 H12 34 1 5 0 110.778 106.224 4.554 0.384 0.872 N2 C12 #19 H13 34 1 5 0 107.794 106.224 1.570 0.047 0.872 N2 C12 #19 H14 34 1 5 0 108.976 106.224 2.752 0.142 0.872 H12 C12 #19 H13 5 1 5 0 108.002 108.836 -0.834 0.008 0.516 H12 C12 #19 H14 5 1 5 0 111.540 108.836 2.704 0.081 0.516 H13 C12 #19 H14 5 1 5 0 109.670 108.836 0.834 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 18.9995 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 6 18 32 0 103.563 -4.500 0.014 -0.019 0.123 O2 S1 #1 O1 32 18 6 0 103.563 -4.500 0.006 -0.023 0.369 O1 S1 #1 O3 6 18 32 0 104.933 -3.130 0.014 -0.013 0.123 O3 S1 #1 O1 32 18 6 0 104.933 -3.130 0.013 -0.038 0.369 O1 S1 #1 O4 6 18 32 0 101.944 -6.119 0.014 -0.026 0.123 O4 S1 #1 O1 32 18 6 0 101.944 -6.119 0.011 -0.061 0.369 O2 S1 #1 O3 32 18 32 0 115.267 -5.657 0.006 -0.032 0.404 O3 S1 #1 O2 32 18 32 0 115.267 -5.657 0.013 -0.075 0.404 O2 S1 #1 O4 32 18 32 0 115.791 -5.133 0.006 -0.029 0.404 O4 S1 #1 O2 32 18 32 0 115.791 -5.133 0.011 -0.056 0.404 O3 S1 #1 O4 32 18 32 0 113.152 -7.772 0.013 -0.103 0.404 O4 S1 #1 O3 32 18 32 0 113.152 -7.772 0.011 -0.085 0.404 S1 O1 #2 C5 18 6 37 0 117.969 3.496 0.014 0.059 0.500 C5 O1 #2 S1 37 6 18 0 117.969 3.496 -0.010 -0.027 0.300 C1 N1 #6 C8 63 39 63 0 110.205 0.606 0.016 0.011 0.469 C8 N1 #6 C1 63 39 63 0 110.205 0.606 0.015 0.011 0.469 C1 N1 #6 H1 63 39 23 0 125.222 -2.548 0.016 -0.042 0.422 H1 N1 #6 C1 23 39 63 0 125.222 -2.548 0.000 0.000 -0.131 C8 N1 #6 H1 63 39 23 0 124.571 -3.199 0.015 -0.051 0.422 H1 N1 #6 C8 23 39 63 0 124.571 -3.199 0.000 0.000 -0.131 C4 N2 #7 C10 37 34 1 0 110.104 1.059 0.084 0.067 0.300 C10 N2 #7 C4 1 34 37 0 110.104 1.059 0.084 0.067 0.300 C4 N2 #7 C11 37 34 1 0 107.924 -1.121 0.084 -0.071 0.300 C11 N2 #7 C4 1 34 37 0 107.924 -1.121 0.045 -0.038 0.300 C4 N2 #7 C12 37 34 1 0 110.260 1.215 0.084 0.077 0.300 C12 N2 #7 C4 1 34 37 0 110.260 1.215 0.041 0.037 0.300 C10 N2 #7 C11 1 34 1 0 110.892 -1.359 0.084 -0.058 0.202 C11 N2 #7 C10 1 34 1 0 110.892 -1.359 0.045 -0.031 0.202 C10 N2 #7 C12 1 34 1 0 107.644 -4.607 0.084 -0.196 0.202 C12 N2 #7 C10 1 34 1 0 107.644 -4.607 0.041 -0.096 0.202 C11 N2 #7 C12 1 34 1 0 110.028 -2.223 0.045 -0.050 0.202 C12 N2 #7 C11 1 34 1 0 110.028 -2.223 0.041 -0.046 0.202 N1 C1 #8 C2 39 63 64 0 107.448 0.193 0.016 0.003 0.422 C2 C1 #8 N1 64 63 39 0 107.448 0.193 -0.003 -0.001 0.409 N1 C1 #8 H2 39 63 5 0 120.381 -0.746 0.016 -0.019 0.654 H2 C1 #8 N1 5 63 39 0 120.381 -0.746 0.002 0.000 0.009 C2 C1 #8 H2 64 63 5 0 132.169 0.448 -0.003 -0.001 0.370 H2 C1 #8 C2 5 63 64 0 132.169 0.448 0.002 0.000 0.055 C1 C2 #9 C3 63 64 64 0 107.561 -0.678 -0.003 0.001 0.206 C3 C2 #9 C1 64 64 63 0 107.561 -0.678 -0.006 0.000 0.030 C1 C2 #9 C9 63 64 1 0 133.885 5.844 -0.003 -0.013 0.300 C9 C2 #9 C1 1 64 63 0 133.885 5.844 0.011 0.049 0.300 C3 C2 #9 C9 64 64 1 0 118.554 -9.507 -0.006 0.046 0.300 C9 C2 #9 C3 1 64 64 0 118.554 -9.507 0.011 -0.079 0.300 C2 C3 #10 C4 64 64 37 0 129.576 -6.511 -0.006 0.040 0.377 C4 C3 #10 C2 37 64 64 0 129.576 -6.511 0.027 -0.122 0.277 C2 C3 #10 C8 64 64 63 0 108.367 0.128 -0.006 0.000 0.030 C8 C3 #10 C2 63 64 64 0 108.367 0.128 0.008 0.001 0.206 C4 C3 #10 C8 37 64 63 0 122.057 4.091 0.027 0.016 0.059 C8 C3 #10 C4 63 64 37 0 122.057 4.091 0.008 0.026 0.299 N2 C4 #11 C3 34 37 64 0 114.753 0.848 0.084 0.054 0.300 C3 C4 #11 N2 64 37 34 0 114.753 0.848 0.027 0.017 0.300 N2 C4 #11 C5 34 37 37 0 128.591 12.168 0.084 0.770 0.300 C5 C4 #11 N2 37 37 34 0 128.591 12.168 0.027 0.244 0.300 C3 C4 #11 C5 64 37 37 0 116.632 4.065 0.027 -0.063 -0.229 C5 C4 #11 C3 37 37 64 0 116.632 4.065 0.027 -0.062 -0.229 O1 C5 #12 C4 6 37 37 0 121.302 4.807 -0.010 -0.103 0.830 C4 C5 #12 O1 37 37 6 0 121.302 4.807 0.027 0.109 0.339 O1 C5 #12 C6 6 37 37 0 117.573 1.078 -0.010 -0.023 0.830 C6 C5 #12 O1 37 37 6 0 117.573 1.078 0.029 0.027 0.339 C4 C5 #12 C6 37 37 37 0 121.125 1.148 0.027 -0.032 -0.411 C6 C5 #12 C4 37 37 37 0 121.125 1.148 0.029 -0.034 -0.411 C5 C6 #13 C7 37 37 37 0 121.657 1.680 0.029 -0.050 -0.411 C7 C6 #13 C5 37 37 37 0 121.657 1.680 0.029 -0.050 -0.411 C5 C6 #13 H3 37 37 5 0 119.033 -1.538 0.029 -0.028 0.250 H3 C6 #13 C5 5 37 37 0 119.033 -1.538 0.007 -0.007 0.279 C7 C6 #13 H3 37 37 5 0 119.268 -1.303 0.029 -0.024 0.250 H3 C6 #13 C7 5 37 37 0 119.268 -1.303 0.007 -0.006 0.279 C6 C7 #14 C8 37 37 63 0 116.847 5.604 0.029 -0.071 -0.173 C8 C7 #14 C6 63 37 37 0 116.847 5.604 0.024 -0.073 -0.215 C6 C7 #14 H4 37 37 5 0 120.876 0.305 0.029 0.006 0.250 H4 C7 #14 C6 5 37 37 0 120.876 0.305 0.002 0.000 0.279 C8 C7 #14 H4 63 37 5 0 122.255 1.017 0.024 0.027 0.434 H4 C7 #14 C8 5 37 63 0 122.255 1.017 0.002 0.001 0.216 N1 C8 #15 C3 39 63 64 0 106.413 -0.842 0.015 -0.013 0.422 C3 C8 #15 N1 64 63 39 0 106.413 -0.842 0.008 -0.007 0.409 N1 C8 #15 C7 39 63 37 0 131.956 -0.090 0.015 -0.002 0.523 C7 C8 #15 N1 37 63 39 0 131.956 -0.090 0.024 -0.001 0.178 C3 C8 #15 C7 64 63 37 0 121.629 -1.252 0.008 -0.013 0.497 C7 C8 #15 C3 37 63 64 0 121.629 -1.252 0.024 0.003 -0.045 C2 C9 #16 C10 64 1 1 0 109.099 -1.965 0.011 -0.016 0.300 C10 C9 #16 C2 1 1 64 0 109.099 -1.965 0.042 -0.063 0.300 C2 C9 #16 H5 64 1 5 0 109.900 -0.557 0.011 -0.005 0.300 H5 C9 #16 C2 5 1 64 0 109.900 -0.557 0.003 0.000 0.100 C2 C9 #16 H6 64 1 5 0 110.630 0.173 0.011 0.001 0.300 H6 C9 #16 C2 5 1 64 0 110.630 0.173 0.002 0.000 0.100 C10 C9 #16 H5 1 1 5 0 110.207 -0.342 0.042 -0.008 0.227 H5 C9 #16 C10 5 1 1 0 110.207 -0.342 0.003 0.000 0.070 C10 C9 #16 H6 1 1 5 0 109.320 -1.229 0.042 -0.030 0.227 H6 C9 #16 C10 5 1 1 0 109.320 -1.229 0.002 -0.001 0.070 H5 C9 #16 H6 5 1 5 0 107.673 -1.163 0.003 -0.001 0.115 H6 C9 #16 H5 5 1 5 0 107.673 -1.163 0.002 -0.001 0.115 N2 C10 #17 C9 34 1 1 0 114.811 8.318 0.084 0.763 0.436 C9 C10 #17 N2 1 1 34 0 114.811 8.318 0.042 0.208 0.236 N2 C10 #17 H7 34 1 5 0 106.209 -0.015 0.084 -0.001 0.342 H7 C10 #17 N2 5 1 34 0 106.209 -0.015 0.006 0.000 -0.003 N2 C10 #17 H8 34 1 5 0 107.051 0.827 0.084 0.060 0.342 H8 C10 #17 N2 5 1 34 0 107.051 0.827 0.003 0.000 -0.003 C9 C10 #17 H7 1 1 5 0 110.102 -0.447 0.042 -0.011 0.227 H7 C10 #17 C9 5 1 1 0 110.102 -0.447 0.006 0.000 0.070 C9 C10 #17 H8 1 1 5 0 110.202 -0.347 0.042 -0.008 0.227 H8 C10 #17 C9 5 1 1 0 110.202 -0.347 0.003 0.000 0.070 H7 C10 #17 H8 5 1 5 0 108.189 -0.647 0.006 -0.001 0.115 H8 C10 #17 H7 5 1 5 0 108.189 -0.647 0.003 -0.001 0.115 N2 C11 #18 H9 34 1 5 0 109.767 3.543 0.045 0.136 0.342 H9 C11 #18 N2 5 1 34 0 109.767 3.543 0.001 0.000 -0.003 N2 C11 #18 H10 34 1 5 0 107.678 1.454 0.045 0.056 0.342 H10 C11 #18 N2 5 1 34 0 107.678 1.454 0.002 0.000 -0.003 N2 C11 #18 H11 34 1 5 0 109.846 3.622 0.045 0.139 0.342 H11 C11 #18 N2 5 1 34 0 109.846 3.622 -0.005 0.000 -0.003 H9 C11 #18 H10 5 1 5 0 109.715 0.879 0.001 0.000 0.115 H10 C11 #18 H9 5 1 5 0 109.715 0.879 0.002 0.000 0.115 H9 C11 #18 H11 5 1 5 0 111.697 2.861 0.001 0.001 0.115 H11 C11 #18 H9 5 1 5 0 111.697 2.861 -0.005 -0.004 0.115 H10 C11 #18 H11 5 1 5 0 108.040 -0.796 0.002 0.000 0.115 H11 C11 #18 H10 5 1 5 0 108.040 -0.796 -0.005 0.001 0.115 N2 C12 #19 H12 34 1 5 0 110.778 4.554 0.041 0.160 0.342 H12 C12 #19 N2 5 1 34 0 110.778 4.554 -0.005 0.000 -0.003 N2 C12 #19 H13 34 1 5 0 107.794 1.570 0.041 0.055 0.342 H13 C12 #19 N2 5 1 34 0 107.794 1.570 0.002 0.000 -0.003 N2 C12 #19 H14 34 1 5 0 108.976 2.752 0.041 0.097 0.342 H14 C12 #19 N2 5 1 34 0 108.976 2.752 0.001 0.000 -0.003 H12 C12 #19 H13 5 1 5 0 108.002 -0.834 -0.005 0.001 0.115 H13 C12 #19 H12 5 1 5 0 108.002 -0.834 0.002 -0.001 0.115 H12 C12 #19 H14 5 1 5 0 111.540 2.704 -0.005 -0.004 0.115 H14 C12 #19 H12 5 1 5 0 111.540 2.704 0.001 0.001 0.115 H13 C12 #19 H14 5 1 5 0 109.670 0.834 0.002 0.001 0.115 H14 C12 #19 H13 5 1 5 0 109.670 0.834 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1326 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C8 H1 #20 63 39 63 23 -0.400 0.000 -0.014 C1 N1 H1 C8 #15 63 39 23 63 0.460 0.000 -0.014 C8 N1 H1 C1 #8 63 39 23 63 -0.456 0.000 -0.014 N1 C1 C2 H2 #21 39 63 64 5 0.328 0.000 0.019 N1 C1 H2 C2 #9 39 63 5 64 -0.363 0.000 0.019 C2 C1 H2 N1 #6 64 63 5 39 0.423 0.000 0.019 C1 C2 C3 C9 #16 63 64 64 1 0.000 0.000 0.040 C1 C2 C9 C3 #10 63 64 1 64 0.060 0.000 0.040 C3 C2 C9 C1 #8 64 64 1 63 0.000 0.000 0.040 C2 C3 C4 C8 #15 64 64 37 63 0.257 0.000 -0.011 C2 C3 C8 C4 #11 64 64 63 37 -0.209 0.000 -0.011 C4 C3 C8 C2 #9 37 64 63 64 0.234 0.000 -0.011 N2 C4 C3 C5 #12 34 37 64 37 1.463 0.002 0.035 N2 C4 C5 C3 #10 34 37 37 64 -1.699 0.002 0.035 C3 C4 C5 N2 #7 64 37 37 34 1.486 0.002 0.035 O1 C5 C4 C6 #13 6 37 37 37 0.000 0.000 0.048 O1 C5 C6 C4 #11 6 37 37 37 0.000 0.000 0.048 C4 C5 C6 O1 #2 37 37 37 6 0.000 0.000 0.048 C5 C6 C7 H3 #22 37 37 37 5 2.073 0.001 0.015 C5 C6 H3 C7 #14 37 37 5 37 -2.018 0.001 0.015 C7 C6 H3 C5 #12 37 37 5 37 2.023 0.001 0.015 C6 C7 C8 H4 #23 37 37 63 5 1.445 0.000 0.008 C6 C7 H4 C8 #15 37 37 5 63 -1.503 0.000 0.008 C8 C7 H4 C6 #13 63 37 5 37 1.525 0.000 0.008 N1 C8 C3 C7 #14 39 63 64 37 -0.485 0.000 0.010 N1 C8 C7 C3 #10 39 63 37 64 0.625 0.000 0.010 C3 C8 C7 N1 #6 64 63 37 39 -0.546 0.000 0.010 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0110 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 O1 #2 C5 #12 C4 18 6 37 37 0 93.539 3.188 0.000 3.200 0.000 S1 O1 #2 C5 #12 C6 18 6 37 37 0 -86.401 3.187 0.000 3.200 0.000 O1 C5 #12 C4 #11 N2 6 37 37 34 0 0.953 0.002 0.000 7.000 0.000 O1 C5 #12 C4 #11 C3 6 37 37 64 0 -177.145 0.017 0.000 7.000 0.000 O1 C5 #12 C6 #13 C7 6 37 37 37 0 178.023 0.008 0.000 7.000 0.000 O1 C5 #12 C6 #13 H3 6 37 37 5 0 0.393 0.000 0.000 7.000 0.000 O2 S1 #1 O1 #2 C5 32 18 6 37 0 102.562 0.081 0.000 0.000 0.100 O3 S1 #1 O1 #2 C5 32 18 6 37 0 -18.687 0.078 0.000 0.000 0.100 O4 S1 #1 O1 #2 C5 32 18 6 37 0 -136.873 0.082 0.000 0.000 0.100 N1 C1 #8 C2 #9 C3 39 63 64 64 0 -0.025 0.000 0.000 7.000 0.000 N1 C1 #8 C2 #9 C9 39 63 64 1 0 179.912 0.000 0.000 7.000 0.000 N1 C8 #15 C3 #10 C2 39 63 64 64 0 -0.738 0.001 0.000 7.000 0.000 N1 C8 #15 C3 #10 C4 39 63 64 37 0 179.508 0.001 0.000 7.000 0.000 N1 C8 #15 C7 #14 C6 39 63 37 37 0 -178.365 0.006 0.000 7.000 0.000 N1 C8 #15 C7 #14 H4 39 63 37 5 0 -0.074 0.000 0.000 7.000 0.000 N2 C4 #11 C3 #10 C2 34 37 64 64 0 0.027 0.000 0.000 7.000 0.000 N2 C4 #11 C3 #10 C8 34 37 64 63 0 179.723 0.000 0.000 7.000 0.000 N2 C4 #11 C5 #12 C6 34 37 37 37 0 -179.109 0.002 0.000 7.000 0.000 N2 C10 #17 C9 #16 C2 34 1 1 64 0 -52.261 0.012 0.000 0.000 0.300 N2 C10 #17 C9 #16 H5 34 1 1 5 0 68.488 0.028 0.692 -0.530 0.278 N2 C10 #17 C9 #16 H6 34 1 1 5 0 -173.359 0.004 0.692 -0.530 0.278 C1 N1 #6 C8 #15 C3 63 39 63 64 0 0.738 0.001 0.000 4.000 0.000 C1 N1 #6 C8 #15 C7 63 39 63 37 0 -179.914 0.000 0.000 4.000 0.000 C1 C2 #9 C3 #10 C4 63 64 64 37 0 -179.791 0.000 0.000 7.000 0.000 C1 C2 #9 C3 #10 C8 63 64 64 63 0 0.480 0.000 0.000 7.000 0.000 C1 C2 #9 C9 #16 C10 63 64 1 1 0 -154.841 0.000 0.000 0.000 0.000 C1 C2 #9 C9 #16 H5 63 64 1 5 0 84.223 0.000 0.000 0.000 0.000 C1 C2 #9 C9 #16 H6 63 64 1 5 0 -34.545 0.000 0.000 0.000 0.000 C2 C1 #8 N1 #6 C8 64 63 39 63 0 -0.446 0.000 0.000 4.000 0.000 C2 C1 #8 N1 #6 H1 64 63 39 23 0 179.064 0.001 0.000 4.000 0.000 C2 C3 #10 C4 #11 C5 64 64 37 37 0 178.390 0.006 0.000 7.000 0.000 C2 C3 #10 C8 #15 C7 64 64 63 37 0 179.831 0.000 0.000 7.000 0.000 C2 C9 #16 C10 #17 H7 64 1 1 5 0 67.520 0.011 0.000 0.000 0.300 C2 C9 #16 C10 #17 H8 64 1 1 5 0 -173.214 0.009 0.000 0.000 0.300 C3 C2 #9 C1 #8 H2 64 64 63 5 0 179.532 0.000 0.000 7.000 0.000 C3 C2 #9 C9 #16 C10 64 64 1 1 0 25.091 0.000 0.000 0.000 0.000 C3 C2 #9 C9 #16 H5 64 64 1 5 0 -95.846 0.000 0.000 0.000 0.000 C3 C2 #9 C9 #16 H6 64 64 1 5 0 145.387 0.000 0.000 0.000 0.000 C3 C4 #11 N2 #7 C10 64 37 34 1 0 -25.542 0.000 0.000 0.000 0.000 C3 C4 #11 N2 #7 C11 64 37 34 1 0 95.623 0.000 0.000 0.000 0.000 C3 C4 #11 N2 #7 C12 64 37 34 1 0 -144.172 0.000 0.000 0.000 0.000 C3 C4 #11 C5 #12 C6 64 37 37 37 0 2.792 0.017 0.000 7.000 0.000 C3 C8 #15 N1 #6 H1 64 63 39 23 0 -178.777 0.002 0.000 4.000 0.000 C3 C8 #15 C7 #14 C6 64 63 37 37 0 0.901 0.002 0.000 7.000 0.000 C3 C8 #15 C7 #14 H4 64 63 37 5 0 179.192 0.001 0.000 7.000 0.000 C4 N2 #7 C10 #17 C9 37 34 1 1 0 53.063 0.008 0.000 0.000 0.250 C4 N2 #7 C10 #17 H7 37 34 1 5 0 -68.855 0.013 0.000 0.000 0.250 C4 N2 #7 C10 #17 H8 37 34 1 5 0 175.728 0.003 0.000 0.000 0.250 C4 N2 #7 C11 #18 H9 37 34 1 5 0 -44.253 0.040 0.000 0.000 0.250 C4 N2 #7 C11 #18 H10 37 34 1 5 0 -163.644 0.043 0.000 0.000 0.250 C4 N2 #7 C11 #18 H11 37 34 1 5 0 78.932 0.057 0.000 0.000 0.250 C4 N2 #7 C12 #19 H12 37 34 1 5 0 -73.189 0.029 0.000 0.000 0.250 C4 N2 #7 C12 #19 H13 37 34 1 5 0 168.845 0.021 0.000 0.000 0.250 C4 N2 #7 C12 #19 H14 37 34 1 5 0 49.885 0.017 0.000 0.000 0.250 C4 C3 #10 C2 #9 C9 37 64 64 1 0 0.261 0.000 0.000 7.000 0.000 C4 C3 #10 C8 #15 C7 37 64 63 37 0 0.078 0.000 0.000 7.000 0.000 C4 C5 #12 C6 #13 C7 37 37 37 37 0 -1.918 0.008 0.000 7.000 0.000 C4 C5 #12 C6 #13 H3 37 37 37 5 0 -179.547 0.000 0.000 7.000 0.000 C5 C4 #11 N2 #7 C10 37 37 34 1 0 156.330 0.000 0.000 0.000 0.000 C5 C4 #11 N2 #7 C11 37 37 34 1 0 -82.505 0.000 0.000 0.000 0.000 C5 C4 #11 N2 #7 C12 37 37 34 1 0 37.699 0.000 0.000 0.000 0.000 C5 C4 #11 C3 #10 C8 37 37 64 63 0 -1.913 0.008 0.000 7.000 0.000 C5 C6 #13 C7 #14 C8 37 37 37 63 0 0.004 0.000 0.000 7.000 0.000 C5 C6 #13 C7 #14 H4 37 37 37 5 0 -178.312 0.006 0.000 7.000 0.000 C7 C8 #15 N1 #6 H1 37 63 39 23 0 0.571 0.000 0.000 4.000 0.000 C8 N1 #6 C1 #8 H2 63 39 63 5 0 179.934 0.000 0.000 4.000 0.000 C8 C3 #10 C2 #9 C9 63 64 64 1 0 -179.468 0.001 0.000 7.000 0.000 C8 C7 #14 C6 #13 H3 63 37 37 5 0 177.627 0.012 0.000 7.000 0.000 C9 C2 #9 C1 #8 H2 1 64 63 5 0 -0.531 0.001 0.000 7.000 0.000 C9 C10 #17 N2 #7 C11 1 1 34 1 0 -66.310 0.007 0.000 0.000 0.250 C9 C10 #17 N2 #7 C12 1 1 34 1 0 173.286 0.008 0.000 0.000 0.250 C10 N2 #7 C11 #18 H9 1 34 1 5 0 76.420 0.043 0.000 0.000 0.247 C10 N2 #7 C11 #18 H10 1 34 1 5 0 -42.971 0.046 0.000 0.000 0.247 C10 N2 #7 C11 #18 H11 1 34 1 5 0 -160.395 0.060 0.000 0.000 0.247 C10 N2 #7 C12 #19 H12 1 34 1 5 0 166.686 0.029 0.000 0.000 0.247 C10 N2 #7 C12 #19 H13 1 34 1 5 0 48.720 0.021 0.000 0.000 0.247 C10 N2 #7 C12 #19 H14 1 34 1 5 0 -70.240 0.017 0.000 0.000 0.247 C11 N2 #7 C10 #17 H7 1 34 1 5 0 171.771 0.011 0.000 0.000 0.247 C11 N2 #7 C10 #17 H8 1 34 1 5 0 56.355 0.002 0.000 0.000 0.247 C11 N2 #7 C12 #19 H12 1 34 1 5 0 45.739 0.033 0.000 0.000 0.247 C11 N2 #7 C12 #19 H13 1 34 1 5 0 -72.226 0.024 0.000 0.000 0.247 C11 N2 #7 C12 #19 H14 1 34 1 5 0 168.814 0.021 0.000 0.000 0.247 C12 N2 #7 C10 #17 H7 1 34 1 5 0 51.368 0.012 0.000 0.000 0.247 C12 N2 #7 C10 #17 H8 1 34 1 5 0 -64.048 0.003 0.000 0.000 0.247 C12 N2 #7 C11 #18 H9 1 34 1 5 0 -164.603 0.038 0.000 0.000 0.247 C12 N2 #7 C11 #18 H10 1 34 1 5 0 76.006 0.041 0.000 0.000 0.247 C12 N2 #7 C11 #18 H11 1 34 1 5 0 -41.418 0.054 0.000 0.000 0.247 H1 N1 #6 C1 #8 H2 23 39 63 5 0 -0.556 0.000 0.000 4.000 0.000 H3 C6 #13 C7 #14 H4 5 37 37 5 0 -0.689 0.001 0.000 7.000 0.000 H5 C9 #16 C10 #17 H7 5 1 1 5 0 -171.731 -0.013 0.284 -1.386 0.314 H5 C9 #16 C10 #17 H8 5 1 1 5 0 -52.465 -0.631 0.284 -1.386 0.314 H6 C9 #16 C10 #17 H7 5 1 1 5 0 -53.578 -0.662 0.284 -1.386 0.314 H6 C9 #16 C10 #17 H8 5 1 1 5 0 65.689 -0.944 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 5.2347 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -21.652 35.640 82.543 -46.903 -64.540 7.248 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #7 S1 #1 3.880 -0.138 0.171 -0.309 -120.510 3.945 0.138 N2 #7 O1 #2 3.067 0.268 0.786 -0.518 18.567 3.742 0.071 N2 #7 O3 #4 3.640 -0.069 0.111 -0.180 64.156 3.767 0.072 N2 #7 O4 #5 4.036 -0.062 0.029 -0.092 57.941 3.767 0.072 C1 #8 N2 #7 4.300 -0.061 0.032 -0.092 20.099 4.055 0.068 C2 #9 N2 #7 2.963 1.468 2.501 -1.033 13.060 4.055 0.068 C3 #10 S1 #1 4.635 -0.092 0.027 -0.119 0.000 4.100 0.133 C3 #10 O1 #2 3.658 -0.045 0.157 -0.202 0.000 3.936 0.063 C3 #10 O3 #4 4.106 -0.061 0.040 -0.101 0.000 3.955 0.064 C4 #11 S1 #1 3.458 0.261 1.068 -0.808 42.219 4.100 0.133 C4 #11 O2 #3 4.509 -0.043 0.012 -0.054 -21.654 3.955 0.064 C4 #11 O3 #4 3.192 0.329 0.847 -0.518 -30.453 3.955 0.064 C4 #11 O4 #5 4.144 -0.060 0.035 -0.095 -23.539 3.955 0.064 C4 #11 N1 #6 3.561 0.044 0.387 -0.342 0.834 4.095 0.069 C4 #11 C1 #8 3.625 0.058 0.408 -0.350 -7.441 4.193 0.068 C5 #12 O2 #3 3.330 0.131 0.525 -0.393 -4.964 3.955 0.064 C5 #12 O3 #4 2.703 2.933 4.434 -1.501 -6.096 3.955 0.064 C5 #12 O4 #5 3.564 -0.018 0.236 -0.254 -4.643 3.955 0.064 C5 #12 N1 #6 4.122 -0.069 0.063 -0.132 0.218 4.095 0.069 C5 #12 C1 #8 4.586 -0.054 0.021 -0.075 -1.782 4.193 0.068 C5 #12 C2 #9 3.752 -0.009 0.270 -0.280 -0.978 4.193 0.068 C6 #13 S1 #1 3.345 0.554 1.555 -1.001 -17.977 4.100 0.133 C6 #13 O2 #3 3.566 -0.018 0.234 -0.253 11.249 3.955 0.064 C6 #13 O3 #4 3.390 0.077 0.428 -0.351 11.827 3.955 0.064 C6 #13 N1 #6 3.728 -0.031 0.223 -0.254 -0.328 4.095 0.069 C6 #13 N2 #7 3.907 -0.064 0.109 -0.173 8.242 4.055 0.068 C6 #13 C1 #8 4.587 -0.054 0.021 -0.075 3.240 4.193 0.068 C6 #13 C2 #9 4.149 -0.068 0.078 -0.145 2.147 4.193 0.068 C6 #13 C3 #10 2.757 4.506 6.523 -2.017 0.000 4.193 0.068 C7 #14 S1 #1 4.590 -0.097 0.031 -0.127 -17.540 4.100 0.133 C7 #14 O1 #2 3.669 -0.047 0.151 -0.198 2.674 3.936 0.063 C7 #14 O3 #4 4.307 -0.052 0.021 -0.074 9.337 3.955 0.064 C7 #14 N2 #7 4.390 -0.056 0.024 -0.081 9.795 4.055 0.068 C7 #14 C1 #8 3.636 0.050 0.393 -0.343 3.057 4.193 0.068 C7 #14 C2 #9 3.600 0.076 0.442 -0.366 1.853 4.193 0.068 C7 #14 C4 #11 2.864 3.107 4.693 -1.587 -4.667 4.193 0.068 C8 #15 O1 #2 4.134 -0.058 0.033 -0.091 3.203 3.936 0.063 C8 #15 N2 #7 3.787 -0.051 0.161 -0.212 8.591 4.055 0.068 C8 #15 C5 #12 2.770 4.307 6.265 -1.957 -1.104 4.193 0.068 C9 #16 N1 #6 3.687 -0.051 0.172 -0.223 0.400 3.961 0.070 C9 #16 C4 #11 3.022 1.196 2.116 -0.920 5.341 4.075 0.067 C9 #16 C5 #12 4.411 -0.055 0.024 -0.079 1.111 4.075 0.067 C9 #16 C8 #15 3.656 -0.013 0.257 -0.270 -1.844 4.075 0.067 C10 #17 N1 #6 4.551 -0.045 0.011 -0.056 1.205 3.961 0.070 C10 #17 C1 #8 3.794 -0.049 0.163 -0.212 -9.829 4.075 0.067 C10 #17 C3 #10 2.735 3.632 5.371 -1.739 0.000 4.075 0.067 C10 #17 C5 #12 3.870 -0.059 0.128 -0.186 2.637 4.075 0.067 C10 #17 C8 #15 4.085 -0.066 0.064 -0.131 -6.124 4.075 0.067 C11 #18 S1 #1 3.690 -0.097 0.336 -0.433 72.967 3.968 0.135 C11 #18 O1 #2 3.549 -0.056 0.146 -0.202 -12.354 3.771 0.068 C11 #18 O3 #4 3.067 0.342 0.893 -0.550 -43.763 3.795 0.069 C11 #18 O4 #5 3.712 -0.068 0.091 -0.159 -36.258 3.795 0.069 C11 #18 C2 #9 3.640 -0.007 0.271 -0.278 -8.193 4.075 0.067 C11 #18 C3 #10 3.289 0.339 0.874 -0.535 0.000 4.075 0.067 C11 #18 C5 #12 3.341 0.250 0.733 -0.483 3.047 4.075 0.067 C11 #18 C6 #13 4.567 -0.048 0.015 -0.063 -5.426 4.075 0.067 C11 #18 C8 #15 4.514 -0.050 0.018 -0.068 -5.549 4.075 0.067 C11 #18 C9 #16 3.163 0.376 0.938 -0.562 7.057 3.938 0.068 C12 #19 S1 #1 3.845 -0.130 0.201 -0.331 70.066 3.968 0.135 C12 #19 O1 #2 2.903 0.737 1.476 -0.739 -15.055 3.771 0.068 C12 #19 O3 #4 4.139 -0.056 0.022 -0.078 -32.564 3.795 0.069 C12 #19 O4 #5 3.595 -0.060 0.137 -0.197 -37.428 3.795 0.069 C12 #19 C2 #9 4.311 -0.060 0.032 -0.092 -6.933 4.075 0.067 C12 #19 C3 #10 3.693 -0.025 0.227 -0.253 0.000 4.075 0.067 C12 #19 C5 #12 3.062 1.013 1.861 -0.848 3.322 4.075 0.067 C12 #19 C6 #13 4.414 -0.055 0.024 -0.079 -5.612 4.075 0.067 C12 #19 C9 #16 3.910 -0.068 0.074 -0.142 5.726 3.938 0.068 H1 #20 C2 #9 3.195 -0.025 0.069 -0.094 -3.750 3.403 0.031 H1 #20 C3 #10 3.189 -0.025 0.071 -0.096 0.000 3.403 0.031 H1 #20 C7 #14 2.894 0.048 0.228 -0.180 -3.426 3.403 0.031 H2 #21 C3 #10 3.316 0.011 0.129 -0.118 0.000 3.793 0.025 H2 #21 C8 #15 3.277 0.021 0.149 -0.127 -1.702 3.793 0.025 H2 #21 C9 #16 3.138 0.015 0.153 -0.137 2.121 3.599 0.028 H2 #21 H1 #20 2.513 -0.005 0.078 -0.084 3.935 2.792 0.021 H3 #22 S1 #1 3.334 -0.029 0.165 -0.193 24.049 3.643 0.054 H3 #22 O1 #2 2.577 0.347 0.715 -0.368 -3.785 3.325 0.035 H3 #22 O2 #3 3.098 -0.021 0.098 -0.119 -12.924 3.368 0.034 H3 #22 O3 #4 3.650 -0.029 0.012 -0.041 -10.994 3.368 0.034 H3 #22 C3 #10 3.848 -0.024 0.020 -0.045 0.000 3.793 0.025 H3 #22 C4 #11 3.419 -0.007 0.090 -0.097 3.920 3.793 0.025 H3 #22 C8 #15 3.378 -0.001 0.104 -0.104 -1.652 3.793 0.025 H4 #23 N1 #6 2.899 0.176 0.421 -0.245 0.421 3.633 0.028 H4 #23 C3 #10 3.421 -0.007 0.089 -0.096 0.000 3.793 0.025 H4 #23 C4 #11 3.949 -0.023 0.015 -0.038 4.534 3.793 0.025 H4 #23 C5 #12 3.434 -0.009 0.085 -0.094 0.885 3.793 0.025 H4 #23 H1 #20 2.877 -0.020 0.014 -0.035 4.595 2.792 0.021 H4 #23 H3 #22 2.493 0.047 0.182 -0.134 2.203 2.970 0.022 H5 #24 N2 #7 2.947 0.093 0.297 -0.204 0.000 3.563 0.030 H5 #24 C1 #8 3.116 0.089 0.265 -0.176 0.000 3.793 0.025 H5 #24 C3 #10 3.041 0.141 0.347 -0.206 0.000 3.793 0.025 H5 #24 C4 #11 3.475 -0.013 0.074 -0.087 0.000 3.793 0.025 H5 #24 C11 #18 2.922 0.128 0.346 -0.217 0.000 3.599 0.028 H6 #25 N2 #7 3.549 -0.030 0.031 -0.061 0.000 3.563 0.030 H6 #25 C1 #8 2.881 0.322 0.614 -0.292 0.000 3.793 0.025 H6 #25 C3 #10 3.337 0.007 0.120 -0.113 0.000 3.793 0.025 H6 #25 C4 #11 3.987 -0.023 0.013 -0.035 0.000 3.793 0.025 H6 #25 H2 #21 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H7 #26 C1 #8 3.953 -0.023 0.014 -0.037 0.000 3.793 0.025 H7 #26 C2 #9 2.781 0.510 0.875 -0.366 0.000 3.793 0.025 H7 #26 C3 #10 2.949 0.231 0.483 -0.251 0.000 3.793 0.025 H7 #26 C4 #11 2.800 0.469 0.819 -0.350 0.000 3.793 0.025 H7 #26 C5 #12 3.988 -0.023 0.013 -0.035 0.000 3.793 0.025 H7 #26 C11 #18 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H7 #26 C12 #19 2.596 0.708 1.172 -0.464 0.000 3.599 0.028 H7 #26 H5 #24 3.089 -0.020 0.013 -0.033 0.000 2.970 0.022 H7 #26 H6 #25 2.472 0.058 0.201 -0.142 0.000 2.970 0.022 H8 #27 C2 #9 3.420 -0.007 0.089 -0.097 0.000 3.793 0.025 H8 #27 C3 #10 3.791 -0.025 0.025 -0.049 0.000 3.793 0.025 H8 #27 C4 #11 3.465 -0.012 0.076 -0.089 0.000 3.793 0.025 H8 #27 C11 #18 2.715 0.404 0.752 -0.348 0.000 3.599 0.028 H8 #27 C12 #19 2.716 0.403 0.751 -0.348 0.000 3.599 0.028 H8 #27 H5 #24 2.480 0.054 0.193 -0.139 0.000 2.970 0.022 H8 #27 H6 #25 2.550 0.024 0.141 -0.116 0.000 2.970 0.022 H9 #28 S1 #1 3.981 -0.043 0.017 -0.061 0.000 3.643 0.054 H9 #28 O3 #4 2.993 0.000 0.149 -0.149 0.000 3.368 0.034 H9 #28 C2 #9 3.232 0.036 0.175 -0.139 0.000 3.793 0.025 H9 #28 C3 #10 2.994 0.183 0.411 -0.228 0.000 3.793 0.025 H9 #28 C4 #11 2.576 1.190 1.785 -0.595 0.000 3.793 0.025 H9 #28 C5 #12 3.472 -0.013 0.074 -0.088 0.000 3.793 0.025 H9 #28 C9 #16 2.974 0.089 0.283 -0.194 0.000 3.599 0.028 H9 #28 C10 #17 2.916 0.133 0.353 -0.220 0.000 3.599 0.028 H9 #28 C12 #19 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028 H9 #28 H5 #24 2.516 0.037 0.164 -0.127 0.000 2.970 0.022 H10 #29 C4 #11 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025 H10 #29 C9 #16 3.280 -0.013 0.090 -0.103 0.000 3.599 0.028 H10 #29 C10 #17 2.612 0.659 1.105 -0.446 0.000 3.599 0.028 H10 #29 C12 #19 2.840 0.210 0.471 -0.261 0.000 3.599 0.028 H10 #29 H5 #24 2.891 -0.021 0.030 -0.051 0.000 2.970 0.022 H10 #29 H8 #27 2.329 0.177 0.386 -0.209 0.000 2.970 0.022 H11 #30 S1 #1 2.881 0.390 0.887 -0.497 0.000 3.643 0.054 H11 #30 O1 #2 3.102 -0.026 0.085 -0.111 0.000 3.325 0.035 H11 #30 O3 #4 2.417 0.923 1.511 -0.588 0.000 3.368 0.034 H11 #30 O4 #5 2.711 0.184 0.465 -0.282 0.000 3.368 0.034 H11 #30 C3 #10 3.933 -0.023 0.015 -0.039 0.000 3.793 0.025 H11 #30 C4 #11 2.864 0.350 0.653 -0.303 0.000 3.793 0.025 H11 #30 C5 #12 3.290 0.018 0.142 -0.124 0.000 3.793 0.025 H11 #30 C10 #17 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H11 #30 C12 #19 2.594 0.716 1.182 -0.467 0.000 3.599 0.028 H12 #31 S1 #1 3.032 0.147 0.505 -0.358 0.000 3.643 0.054 H12 #31 O1 #2 2.375 0.997 1.619 -0.621 0.000 3.325 0.035 H12 #31 O3 #4 3.563 -0.031 0.017 -0.048 0.000 3.368 0.034 H12 #31 O4 #5 2.562 0.442 0.847 -0.405 0.000 3.368 0.034 H12 #31 C4 #11 2.864 0.349 0.652 -0.303 0.000 3.793 0.025 H12 #31 C5 #12 2.990 0.187 0.417 -0.230 0.000 3.793 0.025 H12 #31 C10 #17 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028 H12 #31 C11 #18 2.637 0.588 1.008 -0.420 0.000 3.599 0.028 H12 #31 H10 #29 3.099 -0.020 0.012 -0.033 0.000 2.970 0.022 H12 #31 H11 #30 2.268 0.263 0.511 -0.248 0.000 2.970 0.022 H13 #32 C4 #11 3.435 -0.009 0.085 -0.094 0.000 3.793 0.025 H13 #32 C10 #17 2.586 0.742 1.219 -0.476 0.000 3.599 0.028 H13 #32 C11 #18 2.807 0.251 0.532 -0.281 0.000 3.599 0.028 H13 #32 H7 #26 2.735 -0.013 0.061 -0.074 0.000 2.970 0.022 H13 #32 H8 #27 2.354 0.150 0.345 -0.195 0.000 2.970 0.022 H13 #32 H10 #29 2.715 -0.011 0.066 -0.077 0.000 2.970 0.022 H13 #32 H11 #30 2.990 -0.021 0.020 -0.041 0.000 2.970 0.022 H14 #33 O1 #2 2.996 -0.010 0.129 -0.139 0.000 3.325 0.035 H14 #33 C3 #10 3.711 -0.024 0.032 -0.057 0.000 3.793 0.025 H14 #33 C4 #11 2.650 0.888 1.386 -0.498 0.000 3.793 0.025 H14 #33 C5 #12 3.052 0.132 0.333 -0.201 0.000 3.793 0.025 H14 #33 C10 #17 2.788 0.278 0.571 -0.294 0.000 3.599 0.028 H14 #33 C11 #18 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028 H14 #33 H7 #26 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (E)-1-METHYLSULFONYL-2-CYANOETHENE (FOR STEREOISOMER SEE JI 981051417 New Structure Name/Conformational Index: JIRJID ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 O1 #2 O2S O2 #3 O2S C1 #4 CR C2 #5 C=C C3 #6 C=C C4 #7 CSP N1 #8 NSP H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HC H5 #13 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 C1 #4 1 C2 #5 2 C3 #6 2 C4 #7 4 N1 #8 42 H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 5 H5 #13 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 N1 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.212 O1 #2 -0.650 O2 #3 -0.650 C1 #4 0.105 C2 #5 -0.167 C3 #6 -0.085 C4 #7 0.492 N1 #8 -0.557 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.150 H5 #13 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -13.19969 Bond Stretching 0.04700 Angle Bending 0.82536 Out-of-Plane Bending 0.00000 Stretch-Bend 0.03619 Bond Torsion Rotatable Bonds 1.79287 Ring Bonds 0.00000 Total Torsion 1.79287 Nonbonded vdW Repulsion 8.76196 vdW Attraction -6.02032 Net vdW 2.74164 Electrostatic -18.64273 RMS gradient = 2.71E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.449 1.450 -0.001 0.000 10.748 S1 #1 O2 #3 18 32 0 1.450 1.450 0.000 0.000 10.748 S1 #1 C1 #4 18 1 0 1.774 1.772 0.002 0.001 3.258 S1 #1 C2 #5 18 2 0 1.730 1.728 0.002 0.001 3.789 C1 #4 H1 #9 1 5 0 1.092 1.093 -0.001 0.000 4.766 C1 #4 H2 #10 1 5 0 1.092 1.093 -0.001 0.001 4.766 C1 #4 H3 #11 1 5 0 1.092 1.093 -0.001 0.000 4.766 C2 #5 C3 #6 2 2 0 1.340 1.333 0.007 0.033 9.505 C2 #5 H4 #12 2 5 0 1.081 1.083 -0.002 0.001 5.170 C3 #6 C4 #7 2 4 1 1.418 1.415 0.003 0.004 5.657 C3 #6 H5 #13 2 5 0 1.086 1.083 0.003 0.004 5.170 C4 #7 N1 #8 4 42 0 1.159 1.160 -0.001 0.001 16.582 TOTAL BOND STRAIN ENERGY = 0.0470 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.670 120.924 -0.254 0.002 1.569 O1 S1 #1 C1 32 18 1 0 107.623 107.066 0.557 0.010 1.446 O1 S1 #1 C2 32 18 2 0 108.311 108.979 -0.668 0.014 1.422 O2 S1 #1 C1 32 18 1 0 107.624 107.066 0.558 0.010 1.446 O2 S1 #1 C2 32 18 2 0 108.311 108.979 -0.668 0.014 1.422 C1 S1 #1 C2 1 18 2 0 102.881 100.420 2.461 0.165 1.264 S1 C1 #4 H1 18 1 5 0 108.065 106.855 1.210 0.021 0.663 S1 C1 #4 H2 18 1 5 0 109.105 106.855 2.250 0.072 0.663 S1 C1 #4 H3 18 1 5 0 109.103 106.855 2.248 0.072 0.663 H1 C1 #4 H2 5 1 5 0 109.817 108.836 0.981 0.011 0.516 H1 C1 #4 H3 5 1 5 0 109.813 108.836 0.977 0.011 0.516 H2 C1 #4 H3 5 1 5 0 110.881 108.836 2.045 0.047 0.516 S1 C2 #5 C3 18 2 2 0 117.455 114.561 2.894 0.188 1.044 S1 C2 #5 H4 18 2 5 0 119.211 119.053 0.158 0.000 0.548 C3 C2 #5 H4 2 2 5 0 123.335 121.004 2.331 0.063 0.535 C2 C3 #6 C4 2 2 4 1 121.439 121.053 0.386 0.003 0.902 C2 C3 #6 H5 2 2 5 0 121.493 121.004 0.489 0.003 0.535 C4 C3 #6 H5 4 2 5 1 117.069 120.000 -2.931 0.105 0.545 C3 C4 #7 N1 2 4 42 1 178.786 180.000 -1.214 0.015 0.474 TOTAL ANGLE STRAIN ENERGY = 0.8254 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.670 -0.254 -0.001 0.000 0.404 O2 S1 #1 O1 32 18 32 0 120.670 -0.254 0.000 0.000 0.404 O1 S1 #1 C1 32 18 1 0 107.623 0.557 -0.001 0.000 0.390 C1 S1 #1 O1 1 18 32 0 107.623 0.557 0.002 0.000 -0.091 O1 S1 #1 C2 32 18 2 0 108.311 -0.668 -0.001 0.000 0.300 C2 S1 #1 O1 2 18 32 0 108.311 -0.668 0.002 -0.001 0.300 O2 S1 #1 C1 32 18 1 0 107.624 0.558 0.000 0.000 0.390 C1 S1 #1 O2 1 18 32 0 107.624 0.558 0.002 0.000 -0.091 O2 S1 #1 C2 32 18 2 0 108.311 -0.668 0.000 0.000 0.300 C2 S1 #1 O2 2 18 32 0 108.311 -0.668 0.002 -0.001 0.300 C1 S1 #1 C2 1 18 2 0 102.881 2.461 0.002 0.004 0.300 C2 S1 #1 C1 2 18 1 0 102.881 2.461 0.002 0.004 0.300 S1 C1 #4 H1 18 1 5 0 108.065 1.210 0.002 0.002 0.218 H1 C1 #4 S1 5 1 18 0 108.065 1.210 -0.001 0.000 0.121 S1 C1 #4 H2 18 1 5 0 109.105 2.250 0.002 0.003 0.218 H2 C1 #4 S1 5 1 18 0 109.105 2.250 -0.001 -0.001 0.121 S1 C1 #4 H3 18 1 5 0 109.103 2.248 0.002 0.003 0.218 H3 C1 #4 S1 5 1 18 0 109.103 2.248 -0.001 -0.001 0.121 H1 C1 #4 H2 5 1 5 0 109.817 0.981 -0.001 0.000 0.115 H2 C1 #4 H1 5 1 5 0 109.817 0.981 -0.001 0.000 0.115 H1 C1 #4 H3 5 1 5 0 109.813 0.977 -0.001 0.000 0.115 H3 C1 #4 H1 5 1 5 0 109.813 0.977 -0.001 0.000 0.115 H2 C1 #4 H3 5 1 5 0 110.881 2.045 -0.001 -0.001 0.115 H3 C1 #4 H2 5 1 5 0 110.881 2.045 -0.001 -0.001 0.115 S1 C2 #5 C3 18 2 2 0 117.455 2.894 0.002 0.009 0.500 C3 C2 #5 S1 2 2 18 0 117.455 2.894 0.007 0.015 0.300 S1 C2 #5 H4 18 2 5 0 119.211 0.158 0.002 0.000 0.350 H4 C2 #5 S1 5 2 18 0 119.211 0.158 -0.002 0.000 0.050 C3 C2 #5 H4 2 2 5 0 123.335 2.331 0.007 0.008 0.207 H4 C2 #5 C3 5 2 2 0 123.335 2.331 -0.002 -0.002 0.157 C2 C3 #6 C4 2 2 4 2 121.439 0.386 0.007 0.002 0.300 C4 C3 #6 C2 4 2 2 2 121.439 0.386 0.003 0.001 0.300 C2 C3 #6 H5 2 2 5 0 121.493 0.489 0.007 0.002 0.207 H5 C3 #6 C2 5 2 2 0 121.493 0.489 0.003 0.001 0.157 C4 C3 #6 H5 4 2 5 1 117.069 -2.931 0.003 -0.007 0.300 H5 C3 #6 C4 5 2 4 1 117.069 -2.931 0.003 -0.002 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0362 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 C3 H4 #12 18 2 2 5 0.000 0.000 0.020 S1 C2 H4 C3 #6 18 2 5 2 0.000 0.000 0.020 C3 C2 H4 S1 #1 2 2 5 18 0.000 0.000 0.020 C2 C3 C4 H5 #13 2 2 4 5 0.000 0.000 0.020 C2 C3 H5 C4 #7 2 2 5 4 0.000 0.000 0.020 C4 C3 H5 C2 #5 4 2 5 2 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #5 C3 #6 C4 18 2 2 4 0 -179.997 0.000 0.000 12.000 0.000 S1 C2 #5 C3 #6 H5 18 2 2 5 0 -0.005 0.000 0.000 12.000 0.000 O1 S1 #1 C1 #4 H1 32 18 1 5 0 65.747 0.495 0.000 0.585 0.388 O1 S1 #1 C1 #4 H2 32 18 1 5 0 -53.618 0.390 0.000 0.585 0.388 O1 S1 #1 C1 #4 H3 32 18 1 5 0 -174.894 0.012 0.000 0.585 0.388 O1 S1 #1 C2 #5 C3 32 18 2 2 0 -66.242 0.000 0.000 0.000 0.000 O1 S1 #1 C2 #5 H4 32 18 2 5 0 113.753 0.000 0.000 0.000 0.000 O2 S1 #1 C1 #4 H1 32 18 1 5 0 -65.742 0.495 0.000 0.585 0.388 O2 S1 #1 C1 #4 H2 32 18 1 5 0 174.893 0.012 0.000 0.585 0.388 O2 S1 #1 C1 #4 H3 32 18 1 5 0 53.617 0.390 0.000 0.585 0.388 O2 S1 #1 C2 #5 C3 32 18 2 2 0 66.249 0.000 0.000 0.000 0.000 O2 S1 #1 C2 #5 H4 32 18 2 5 0 -113.756 0.000 0.000 0.000 0.000 C1 S1 #1 C2 #5 C3 1 18 2 2 0 -179.996 0.000 0.000 0.000 0.000 C1 S1 #1 C2 #5 H4 1 18 2 5 0 -0.001 0.000 0.000 0.000 0.000 C2 S1 #1 C1 #4 H1 2 18 1 5 0 -179.997 0.000 0.000 0.000 0.100 C2 S1 #1 C1 #4 H2 2 18 1 5 0 60.638 0.000 0.000 0.000 0.100 C2 S1 #1 C1 #4 H3 2 18 1 5 0 -60.638 0.000 0.000 0.000 0.100 C4 C3 #6 C2 #5 H4 4 2 2 5 0 0.008 0.000 0.000 12.000 0.000 H4 C2 #5 C3 #6 H5 5 2 2 5 0 180.000 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.7929 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -14.108 2.742 8.762 -6.020 -18.643 1.793 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #6 O1 #2 3.138 0.440 1.017 -0.577 4.316 3.955 0.064 C3 #6 O2 #3 3.138 0.439 1.017 -0.577 4.316 3.955 0.064 C3 #6 C1 #4 4.006 -0.066 0.083 -0.149 -0.549 4.075 0.067 C4 #7 S1 #1 3.977 -0.131 0.185 -0.316 36.882 4.079 0.134 C4 #7 O1 #2 4.463 -0.044 0.012 -0.056 -23.538 3.930 0.065 C4 #7 O2 #3 4.463 -0.044 0.012 -0.056 -23.537 3.930 0.065 N1 #8 C2 #5 3.461 0.093 0.473 -0.380 6.599 4.055 0.068 H1 #9 O1 #2 2.885 0.042 0.231 -0.189 0.000 3.368 0.034 H1 #9 O2 #3 2.885 0.042 0.231 -0.189 0.000 3.368 0.034 H1 #9 C2 #5 3.697 -0.024 0.034 -0.058 0.000 3.793 0.025 H2 #10 O1 #2 2.809 0.089 0.313 -0.224 0.000 3.368 0.034 H2 #10 O2 #3 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034 H2 #10 C2 #5 2.922 0.264 0.530 -0.266 0.000 3.793 0.025 H3 #11 O1 #2 3.524 -0.032 0.019 -0.051 0.000 3.368 0.034 H3 #11 O2 #3 2.809 0.089 0.313 -0.224 0.000 3.368 0.034 H3 #11 C2 #5 2.922 0.264 0.530 -0.266 0.000 3.793 0.025 H4 #12 O1 #2 3.346 -0.034 0.037 -0.072 -7.151 3.368 0.034 H4 #12 O2 #3 3.346 -0.034 0.037 -0.072 -7.151 3.368 0.034 H4 #12 C1 #4 2.768 0.310 0.618 -0.308 1.395 3.599 0.028 H4 #12 C4 #7 2.691 0.698 1.136 -0.438 6.706 3.763 0.025 H4 #12 N1 #8 3.510 -0.030 0.036 -0.066 -7.795 3.563 0.030 H4 #12 H2 #10 2.717 -0.011 0.066 -0.077 0.000 2.970 0.022 H4 #12 H3 #11 2.717 -0.011 0.066 -0.077 0.000 2.970 0.022 H5 #13 S1 #1 2.773 0.692 1.327 -0.635 16.037 3.643 0.054 H5 #13 O1 #2 3.011 -0.004 0.139 -0.143 -10.576 3.368 0.034 H5 #13 O2 #3 3.011 -0.004 0.139 -0.143 -10.576 3.368 0.034 H5 #13 N1 #8 3.227 -0.011 0.102 -0.113 -6.351 3.563 0.030 H5 #13 H4 #12 3.099 -0.020 0.012 -0.033 1.779 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: RAC-1H-1-HYDROXY-2,3-DIHYDRO-2,2,3-TRIMETHYL-7-METHOXYISOIN 981051417 New Structure Name/Conformational Index: JISZAM RING 1 HAS 2 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=C O2 #2 OR N1 #3 NR+ C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR C12 #15 CR H1 #16 HOR H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC H16 #31 HC H17 #32 HC H18 #33 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 N1 #3 34 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 C12 #15 1 H1 #16 21 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 H16 #31 5 H17 #32 5 H18 #33 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 1.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.363 O2 #2 -0.680 N1 #3 -1.012 C1 #4 -0.143 C2 #5 0.083 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 -0.143 C7 #10 0.646 C8 #11 0.926 C9 #12 0.280 C10 #13 0.000 C11 #14 0.503 C12 #15 0.503 H1 #16 0.400 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -32.18176 Bond Stretching 4.48913 Angle Bending 21.12441 Out-of-Plane Bending 0.01415 Stretch-Bend -1.22602 Bond Torsion Rotatable Bonds 0.24298 Ring Bonds 2.40969 Total Torsion 2.65267 Nonbonded vdW Repulsion 74.28906 vdW Attraction -39.72436 Net vdW 34.56470 Electrostatic -93.80081 RMS gradient = 2.90E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #5 6 37 0 1.363 1.376 -0.013 0.069 5.614 O1 #1 C9 #12 6 1 0 1.427 1.418 0.009 0.030 5.047 O2 #2 C8 #11 6 1 0 1.410 1.418 -0.008 0.023 5.047 O2 #2 H1 #16 6 21 0 0.977 0.972 0.005 0.013 7.794 N1 #3 C7 #10 34 1 0 1.558 1.480 0.078 1.430 3.844 N1 #3 C8 #11 34 1 0 1.542 1.480 0.062 0.931 3.844 N1 #3 C11 #14 34 1 0 1.510 1.480 0.030 0.233 3.844 N1 #3 C12 #15 34 1 0 1.518 1.480 0.038 0.377 3.844 C1 #4 C2 #5 37 37 0 1.387 1.374 0.013 0.064 5.573 C1 #4 C6 #9 37 37 0 1.400 1.374 0.026 0.257 5.573 C1 #4 C8 #11 37 1 0 1.498 1.486 0.012 0.049 4.957 C2 #5 C3 #6 37 37 0 1.395 1.374 0.021 0.165 5.573 C3 #6 C4 #7 37 37 0 1.407 1.374 0.033 0.417 5.573 C3 #6 H2 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #7 C5 #8 37 37 0 1.397 1.374 0.023 0.195 5.573 C4 #7 H3 #18 37 5 0 1.090 1.084 0.006 0.013 5.306 C5 #8 C6 #9 37 37 0 1.384 1.374 0.010 0.037 5.573 C5 #8 H4 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #9 C7 #10 37 1 0 1.502 1.486 0.016 0.084 4.957 C7 #10 C10 #13 1 1 0 1.523 1.508 0.015 0.071 4.258 C7 #10 H5 #20 1 5 0 1.098 1.093 0.005 0.010 4.766 C8 #11 H6 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 H7 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #12 H8 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #12 H9 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #13 H10 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #13 H11 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #13 H12 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #14 H13 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #14 H14 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #14 H15 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #15 H16 #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C12 #15 H17 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #15 H18 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 4.4891 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 C9 37 6 1 0 116.564 102.846 13.718 4.010 1.075 C8 O2 #2 H1 1 6 21 0 105.986 106.503 -0.517 0.005 0.793 C7 N1 #3 C8 1 34 1 0 102.561 112.251 -9.690 1.894 0.862 C7 N1 #3 C11 1 34 1 0 111.586 112.251 -0.665 0.008 0.862 C7 N1 #3 C12 1 34 1 0 113.574 112.251 1.323 0.033 0.862 C8 N1 #3 C11 1 34 1 0 111.012 112.251 -1.239 0.029 0.862 C8 N1 #3 C12 1 34 1 0 108.241 112.251 -4.010 0.312 0.862 C11 N1 #3 C12 1 34 1 0 109.643 112.251 -2.608 0.131 0.862 C2 C1 #4 C6 37 37 37 0 121.985 119.977 2.008 0.058 0.669 C2 C1 #4 C8 37 37 1 0 127.659 120.419 7.240 0.876 0.803 C6 C1 #4 C8 37 37 1 0 110.351 120.419 -10.068 1.910 0.803 O1 C2 #5 C1 6 37 37 0 115.498 116.495 -0.997 0.021 0.968 O1 C2 #5 C3 6 37 37 0 126.855 116.495 10.360 2.113 0.968 C1 C2 #5 C3 37 37 37 0 117.645 119.977 -2.332 0.081 0.669 C2 C3 #6 C4 37 37 37 0 120.577 119.977 0.600 0.005 0.669 C2 C3 #6 H2 37 37 5 0 121.850 120.571 1.279 0.020 0.563 C4 C3 #6 H2 37 37 5 0 117.570 120.571 -3.001 0.113 0.563 C3 C4 #7 C5 37 37 37 0 121.096 119.977 1.119 0.018 0.669 C3 C4 #7 H3 37 37 5 0 119.247 120.571 -1.324 0.022 0.563 C5 C4 #7 H3 37 37 5 0 119.655 120.571 -0.916 0.010 0.563 C4 C5 #8 C6 37 37 37 0 118.133 119.977 -1.844 0.051 0.669 C4 C5 #8 H4 37 37 5 0 119.779 120.571 -0.792 0.008 0.563 C6 C5 #8 H4 37 37 5 0 122.087 120.571 1.516 0.028 0.563 C1 C6 #9 C5 37 37 37 0 120.558 119.977 0.581 0.005 0.669 C1 C6 #9 C7 37 37 1 0 109.326 120.419 -11.093 2.334 0.803 C5 C6 #9 C7 37 37 1 0 130.071 120.419 9.652 1.529 0.803 N1 C7 #10 C6 34 1 37 0 104.942 111.275 -6.333 0.987 1.075 N1 C7 #10 C10 34 1 1 0 113.007 106.493 6.514 1.047 1.179 N1 C7 #10 H5 34 1 5 0 106.267 106.224 0.043 0.000 0.872 C6 C7 #10 C10 37 1 1 0 115.481 108.617 6.864 0.744 0.756 C6 C7 #10 H5 37 1 5 0 107.460 109.491 -2.031 0.058 0.627 C10 C7 #10 H5 1 1 5 0 109.148 110.549 -1.401 0.028 0.636 O2 C8 #11 N1 6 1 34 0 112.774 114.975 -2.201 0.136 1.257 O2 C8 #11 C1 6 1 37 0 109.351 107.978 1.373 0.036 0.878 O2 C8 #11 H6 6 1 5 0 109.117 108.577 0.540 0.005 0.781 N1 C8 #11 C1 34 1 37 0 105.208 111.275 -6.067 0.904 1.075 N1 C8 #11 H6 34 1 5 0 108.264 106.224 2.040 0.078 0.872 C1 C8 #11 H6 37 1 5 0 112.128 109.491 2.637 0.094 0.627 O1 C9 #12 H7 6 1 5 0 107.689 108.577 -0.888 0.014 0.781 O1 C9 #12 H8 6 1 5 0 111.031 108.577 2.454 0.101 0.781 O1 C9 #12 H9 6 1 5 0 111.001 108.577 2.424 0.099 0.781 H7 C9 #12 H8 5 1 5 0 107.829 108.836 -1.007 0.012 0.516 H7 C9 #12 H9 5 1 5 0 107.821 108.836 -1.015 0.012 0.516 H8 C9 #12 H9 5 1 5 0 111.293 108.836 2.457 0.067 0.516 C7 C10 #13 H10 1 1 5 0 111.351 110.549 0.802 0.009 0.636 C7 C10 #13 H11 1 1 5 0 110.282 110.549 -0.267 0.001 0.636 C7 C10 #13 H12 1 1 5 0 112.364 110.549 1.815 0.045 0.636 H10 C10 #13 H11 5 1 5 0 107.196 108.836 -1.640 0.031 0.516 H10 C10 #13 H12 5 1 5 0 108.738 108.836 -0.098 0.000 0.516 H11 C10 #13 H12 5 1 5 0 106.669 108.836 -2.167 0.054 0.516 N1 C11 #14 H13 34 1 5 0 109.699 106.224 3.475 0.225 0.872 N1 C11 #14 H14 34 1 5 0 108.259 106.224 2.035 0.078 0.872 N1 C11 #14 H15 34 1 5 0 108.551 106.224 2.327 0.102 0.872 H13 C11 #14 H14 5 1 5 0 109.507 108.836 0.671 0.005 0.516 H13 C11 #14 H15 5 1 5 0 110.626 108.836 1.790 0.036 0.516 H14 C11 #14 H15 5 1 5 0 110.156 108.836 1.320 0.020 0.516 N1 C12 #15 H16 34 1 5 0 109.314 106.224 3.090 0.179 0.872 N1 C12 #15 H17 34 1 5 0 108.454 106.224 2.230 0.094 0.872 N1 C12 #15 H18 34 1 5 0 108.940 106.224 2.716 0.138 0.872 H16 C12 #15 H17 5 1 5 0 110.218 108.836 1.382 0.021 0.516 H16 C12 #15 H18 5 1 5 0 110.747 108.836 1.911 0.041 0.516 H17 C12 #15 H18 5 1 5 0 109.122 108.836 0.286 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 21.1244 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 C9 37 6 1 0 116.564 13.718 -0.013 -0.167 0.375 C9 O1 #1 C2 1 6 37 0 116.564 13.718 0.009 0.052 0.163 C8 O2 #2 H1 1 6 21 0 105.986 -0.517 -0.008 0.003 0.256 H1 O2 #2 C8 21 6 1 0 105.986 -0.517 0.005 -0.001 0.143 C7 N1 #3 C8 1 34 1 0 102.561 -9.690 0.078 -0.382 0.202 C8 N1 #3 C7 1 34 1 0 102.561 -9.690 0.062 -0.303 0.202 C7 N1 #3 C11 1 34 1 0 111.586 -0.665 0.078 -0.026 0.202 C11 N1 #3 C7 1 34 1 0 111.586 -0.665 0.030 -0.010 0.202 C7 N1 #3 C12 1 34 1 0 113.574 1.323 0.078 0.052 0.202 C12 N1 #3 C7 1 34 1 0 113.574 1.323 0.038 0.026 0.202 C8 N1 #3 C11 1 34 1 0 111.012 -1.239 0.062 -0.039 0.202 C11 N1 #3 C8 1 34 1 0 111.012 -1.239 0.030 -0.019 0.202 C8 N1 #3 C12 1 34 1 0 108.241 -4.010 0.062 -0.125 0.202 C12 N1 #3 C8 1 34 1 0 108.241 -4.010 0.038 -0.078 0.202 C11 N1 #3 C12 1 34 1 0 109.643 -2.608 0.030 -0.040 0.202 C12 N1 #3 C11 1 34 1 0 109.643 -2.608 0.038 -0.051 0.202 C2 C1 #4 C6 37 37 37 0 121.985 2.008 0.013 -0.027 -0.411 C6 C1 #4 C2 37 37 37 0 121.985 2.008 0.026 -0.054 -0.411 C2 C1 #4 C8 37 37 1 0 127.659 7.240 0.013 0.073 0.311 C8 C1 #4 C2 1 37 37 0 127.659 7.240 0.012 0.104 0.485 C6 C1 #4 C8 37 37 1 0 110.351 -10.068 0.026 -0.204 0.311 C8 C1 #4 C6 1 37 37 0 110.351 -10.068 0.012 -0.145 0.485 O1 C2 #5 C1 6 37 37 0 115.498 -0.997 -0.013 0.027 0.830 C1 C2 #5 O1 37 37 6 0 115.498 -0.997 0.013 -0.011 0.339 O1 C2 #5 C3 6 37 37 0 126.855 10.360 -0.013 -0.279 0.830 C3 C2 #5 O1 37 37 6 0 126.855 10.360 0.021 0.183 0.339 C1 C2 #5 C3 37 37 37 0 117.645 -2.332 0.013 0.031 -0.411 C3 C2 #5 C1 37 37 37 0 117.645 -2.332 0.021 0.050 -0.411 C2 C3 #6 C4 37 37 37 0 120.577 0.600 0.021 -0.013 -0.411 C4 C3 #6 C2 37 37 37 0 120.577 0.600 0.033 -0.021 -0.411 C2 C3 #6 H2 37 37 5 0 121.850 1.279 0.021 0.017 0.250 H2 C3 #6 C2 5 37 37 0 121.850 1.279 0.003 0.003 0.279 C4 C3 #6 H2 37 37 5 0 117.570 -3.001 0.033 -0.063 0.250 H2 C3 #6 C4 5 37 37 0 117.570 -3.001 0.003 -0.006 0.279 C3 C4 #7 C5 37 37 37 0 121.096 1.119 0.033 -0.039 -0.411 C5 C4 #7 C3 37 37 37 0 121.096 1.119 0.023 -0.026 -0.411 C3 C4 #7 H3 37 37 5 0 119.247 -1.324 0.033 -0.028 0.250 H3 C4 #7 C3 5 37 37 0 119.247 -1.324 0.006 -0.005 0.279 C5 C4 #7 H3 37 37 5 0 119.655 -0.916 0.023 -0.013 0.250 H3 C4 #7 C5 5 37 37 0 119.655 -0.916 0.006 -0.004 0.279 C4 C5 #8 C6 37 37 37 0 118.133 -1.844 0.023 0.043 -0.411 C6 C5 #8 C4 37 37 37 0 118.133 -1.844 0.010 0.019 -0.411 C4 C5 #8 H4 37 37 5 0 119.779 -0.792 0.023 -0.011 0.250 H4 C5 #8 C4 5 37 37 0 119.779 -0.792 0.003 -0.002 0.279 C6 C5 #8 H4 37 37 5 0 122.087 1.516 0.010 0.009 0.250 H4 C5 #8 C6 5 37 37 0 122.087 1.516 0.003 0.003 0.279 C1 C6 #9 C5 37 37 37 0 120.558 0.581 0.026 -0.016 -0.411 C5 C6 #9 C1 37 37 37 0 120.558 0.581 0.010 -0.006 -0.411 C1 C6 #9 C7 37 37 1 0 109.326 -11.093 0.026 -0.225 0.311 C7 C6 #9 C1 1 37 37 0 109.326 -11.093 0.016 -0.210 0.485 C5 C6 #9 C7 37 37 1 0 130.071 9.652 0.010 0.074 0.311 C7 C6 #9 C5 1 37 37 0 130.071 9.652 0.016 0.183 0.485 N1 C7 #10 C6 34 1 37 0 104.942 -6.333 0.078 -0.370 0.300 C6 C7 #10 N1 37 1 34 0 104.942 -6.333 0.016 -0.074 0.300 N1 C7 #10 C10 34 1 1 0 113.007 6.514 0.078 0.554 0.436 C10 C7 #10 N1 1 1 34 0 113.007 6.514 0.015 0.060 0.236 N1 C7 #10 H5 34 1 5 0 106.267 0.043 0.078 0.003 0.342 H5 C7 #10 N1 5 1 34 0 106.267 0.043 0.005 0.000 -0.003 C6 C7 #10 C10 37 1 1 0 115.481 6.864 0.016 0.070 0.260 C10 C7 #10 C6 1 1 37 0 115.481 6.864 0.015 0.040 0.152 C6 C7 #10 H5 37 1 5 0 107.460 -2.031 0.016 -0.023 0.287 H5 C7 #10 C6 5 1 37 0 107.460 -2.031 0.005 -0.002 0.074 C10 C7 #10 H5 1 1 5 0 109.148 -1.401 0.015 -0.012 0.227 H5 C7 #10 C10 5 1 1 0 109.148 -1.401 0.005 -0.001 0.070 O2 C8 #11 N1 6 1 34 0 112.774 -2.201 -0.008 0.013 0.300 N1 C8 #11 O2 34 1 6 0 112.774 -2.201 0.062 -0.102 0.300 O2 C8 #11 C1 6 1 37 0 109.351 1.373 -0.008 -0.008 0.310 C1 C8 #11 O2 37 1 6 0 109.351 1.373 0.012 0.007 0.160 O2 C8 #11 H6 6 1 5 0 109.117 0.540 -0.008 -0.005 0.436 H6 C8 #11 O2 5 1 6 0 109.117 0.540 0.003 0.000 0.013 N1 C8 #11 C1 34 1 37 0 105.208 -6.067 0.062 -0.282 0.300 C1 C8 #11 N1 37 1 34 0 105.208 -6.067 0.012 -0.054 0.300 N1 C8 #11 H6 34 1 5 0 108.264 2.040 0.062 0.108 0.342 H6 C8 #11 N1 5 1 34 0 108.264 2.040 0.003 0.000 -0.003 C1 C8 #11 H6 37 1 5 0 112.128 2.637 0.012 0.022 0.287 H6 C8 #11 C1 5 1 37 0 112.128 2.637 0.003 0.001 0.074 O1 C9 #12 H7 6 1 5 0 107.689 -0.888 0.009 -0.009 0.436 H7 C9 #12 O1 5 1 6 0 107.689 -0.888 0.001 0.000 0.013 O1 C9 #12 H8 6 1 5 0 111.031 2.454 0.009 0.025 0.436 H8 C9 #12 O1 5 1 6 0 111.031 2.454 0.002 0.000 0.013 O1 C9 #12 H9 6 1 5 0 111.001 2.424 0.009 0.025 0.436 H9 C9 #12 O1 5 1 6 0 111.001 2.424 0.002 0.000 0.013 H7 C9 #12 H8 5 1 5 0 107.829 -1.007 0.001 0.000 0.115 H8 C9 #12 H7 5 1 5 0 107.829 -1.007 0.002 -0.001 0.115 H7 C9 #12 H9 5 1 5 0 107.821 -1.015 0.001 0.000 0.115 H9 C9 #12 H7 5 1 5 0 107.821 -1.015 0.002 -0.001 0.115 H8 C9 #12 H9 5 1 5 0 111.293 2.457 0.002 0.001 0.115 H9 C9 #12 H8 5 1 5 0 111.293 2.457 0.002 0.001 0.115 C7 C10 #13 H10 1 1 5 0 111.351 0.802 0.015 0.007 0.227 H10 C10 #13 C7 5 1 1 0 111.351 0.802 0.002 0.000 0.070 C7 C10 #13 H11 1 1 5 0 110.282 -0.267 0.015 -0.002 0.227 H11 C10 #13 C7 5 1 1 0 110.282 -0.267 0.003 0.000 0.070 C7 C10 #13 H12 1 1 5 0 112.364 1.815 0.015 0.016 0.227 H12 C10 #13 C7 5 1 1 0 112.364 1.815 0.002 0.001 0.070 H10 C10 #13 H11 5 1 5 0 107.196 -1.640 0.002 -0.001 0.115 H11 C10 #13 H10 5 1 5 0 107.196 -1.640 0.003 -0.001 0.115 H10 C10 #13 H12 5 1 5 0 108.738 -0.098 0.002 0.000 0.115 H12 C10 #13 H10 5 1 5 0 108.738 -0.098 0.002 0.000 0.115 H11 C10 #13 H12 5 1 5 0 106.669 -2.167 0.003 -0.002 0.115 H12 C10 #13 H11 5 1 5 0 106.669 -2.167 0.002 -0.001 0.115 N1 C11 #14 H13 34 1 5 0 109.699 3.475 0.030 0.089 0.342 H13 C11 #14 N1 5 1 34 0 109.699 3.475 0.001 0.000 -0.003 N1 C11 #14 H14 34 1 5 0 108.259 2.035 0.030 0.052 0.342 H14 C11 #14 N1 5 1 34 0 108.259 2.035 0.001 0.000 -0.003 N1 C11 #14 H15 34 1 5 0 108.551 2.327 0.030 0.060 0.342 H15 C11 #14 N1 5 1 34 0 108.551 2.327 0.001 0.000 -0.003 H13 C11 #14 H14 5 1 5 0 109.507 0.671 0.001 0.000 0.115 H14 C11 #14 H13 5 1 5 0 109.507 0.671 0.001 0.000 0.115 H13 C11 #14 H15 5 1 5 0 110.626 1.790 0.001 0.000 0.115 H15 C11 #14 H13 5 1 5 0 110.626 1.790 0.001 0.001 0.115 H14 C11 #14 H15 5 1 5 0 110.156 1.320 0.001 0.000 0.115 H15 C11 #14 H14 5 1 5 0 110.156 1.320 0.001 0.000 0.115 N1 C12 #15 H16 34 1 5 0 109.314 3.090 0.038 0.102 0.342 H16 C12 #15 N1 5 1 34 0 109.314 3.090 0.001 0.000 -0.003 N1 C12 #15 H17 34 1 5 0 108.454 2.230 0.038 0.073 0.342 H17 C12 #15 N1 5 1 34 0 108.454 2.230 0.002 0.000 -0.003 N1 C12 #15 H18 34 1 5 0 108.940 2.716 0.038 0.089 0.342 H18 C12 #15 N1 5 1 34 0 108.940 2.716 0.000 0.000 -0.003 H16 C12 #15 H17 5 1 5 0 110.218 1.382 0.001 0.000 0.115 H17 C12 #15 H16 5 1 5 0 110.218 1.382 0.002 0.001 0.115 H16 C12 #15 H18 5 1 5 0 110.747 1.911 0.001 0.001 0.115 H18 C12 #15 H16 5 1 5 0 110.747 1.911 0.000 0.000 0.115 H17 C12 #15 H18 5 1 5 0 109.122 0.286 0.002 0.000 0.115 H18 C12 #15 H17 5 1 5 0 109.122 0.286 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.2260 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C8 #11 37 37 37 1 0.654 0.000 0.040 C2 C1 C8 C6 #9 37 37 1 37 -0.701 0.000 0.040 C6 C1 C8 C2 #5 37 37 1 37 0.592 0.000 0.040 O1 C2 C1 C3 #6 6 37 37 37 -0.462 0.000 0.048 O1 C2 C3 C1 #4 6 37 37 37 0.521 0.000 0.048 C1 C2 C3 O1 #1 37 37 37 6 -0.471 0.000 0.048 C2 C3 C4 H2 #17 37 37 37 5 -0.438 0.000 0.015 C2 C3 H2 C4 #7 37 37 5 37 0.444 0.000 0.015 C4 C3 H2 C2 #5 37 37 5 37 -0.425 0.000 0.015 C3 C4 C5 H3 #18 37 37 37 5 -0.565 0.000 0.015 C3 C4 H3 C5 #8 37 37 5 37 0.554 0.000 0.015 C5 C4 H3 C3 #6 37 37 5 37 -0.556 0.000 0.015 C4 C5 C6 H4 #19 37 37 37 5 -0.408 0.000 0.015 C4 C5 H4 C6 #9 37 37 5 37 0.414 0.000 0.015 C6 C5 H4 C4 #7 37 37 5 37 -0.424 0.000 0.015 C1 C6 C5 C7 #10 37 37 37 1 2.068 0.004 0.040 C1 C6 C7 C5 #8 37 37 1 37 -1.887 0.003 0.040 C5 C6 C7 C1 #4 37 37 1 37 2.328 0.005 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0141 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #5 C1 #4 C6 6 37 37 37 0 178.829 0.003 0.000 7.000 0.000 O1 C2 #5 C1 #4 C8 6 37 37 1 0 -0.344 0.000 0.000 7.000 0.000 O1 C2 #5 C3 #6 C4 6 37 37 37 0 -178.861 0.003 0.000 7.000 0.000 O1 C2 #5 C3 #6 H2 6 37 37 5 0 0.624 0.001 0.000 7.000 0.000 O2 C8 #11 N1 #3 C7 6 1 34 1 0 93.488 0.148 0.000 0.000 0.250 O2 C8 #11 N1 #3 C11 6 1 34 1 0 -25.810 0.152 0.000 0.000 0.250 O2 C8 #11 N1 #3 C12 6 1 34 1 0 -146.190 0.150 0.000 0.000 0.250 O2 C8 #11 C1 #4 C2 6 1 37 37 0 73.725 0.019 0.000 0.000 0.150 O2 C8 #11 C1 #4 C6 6 1 37 37 0 -105.527 0.129 0.000 0.000 0.150 N1 C7 #10 C6 #9 C1 34 1 37 37 5 -18.142 0.000 0.000 0.000 0.000 N1 C7 #10 C6 #9 C5 34 1 37 37 0 164.325 0.032 0.000 0.000 0.200 N1 C7 #10 C10 #13 H10 34 1 1 5 0 53.948 0.210 0.692 -0.530 0.278 N1 C7 #10 C10 #13 H11 34 1 1 5 0 172.822 0.004 0.692 -0.530 0.278 N1 C7 #10 C10 #13 H12 34 1 1 5 0 -68.314 0.029 0.692 -0.530 0.278 N1 C8 #11 O2 #2 H1 34 1 6 21 0 -166.503 0.024 0.000 0.000 0.200 N1 C8 #11 C1 #4 C2 34 1 37 37 0 -164.901 0.030 0.000 0.000 0.200 N1 C8 #11 C1 #4 C6 34 1 37 37 5 15.847 0.000 0.000 0.000 0.000 C1 C2 #5 O1 #1 C9 37 37 6 1 0 179.562 0.000 0.000 4.382 0.000 C1 C2 #5 C3 #6 C4 37 37 37 37 0 0.551 0.001 0.000 7.000 0.000 C1 C2 #5 C3 #6 H2 37 37 37 5 0 -179.964 0.000 0.000 7.000 0.000 C1 C6 #9 C5 #8 C4 37 37 37 37 0 0.593 0.001 0.000 7.000 0.000 C1 C6 #9 C5 #8 H4 37 37 37 5 0 -178.926 0.002 0.000 7.000 0.000 C1 C6 #9 C7 #10 C10 37 37 1 1 0 -143.261 0.161 0.000 0.449 0.000 C1 C6 #9 C7 #10 H5 37 37 1 5 0 94.679 -0.174 0.000 -0.420 0.391 C1 C8 #11 O2 #2 H1 37 1 6 21 0 -49.826 1.321 0.712 1.320 -0.507 C1 C8 #11 N1 #3 C7 37 1 34 1 5 -25.625 0.121 0.000 0.000 0.198 C1 C8 #11 N1 #3 C11 37 1 34 1 0 -144.923 0.158 0.000 0.000 0.250 C1 C8 #11 N1 #3 C12 37 1 34 1 0 94.697 0.155 0.000 0.000 0.250 C2 O1 #1 C9 #12 H7 37 6 1 5 0 -179.564 0.000 0.000 0.000 0.106 C2 O1 #1 C9 #12 H8 37 6 1 5 0 -61.729 0.000 0.000 0.000 0.106 C2 O1 #1 C9 #12 H9 37 6 1 5 0 62.627 0.001 0.000 0.000 0.106 C2 C1 #4 C6 #9 C5 37 37 37 37 0 0.076 0.000 0.000 7.000 0.000 C2 C1 #4 C6 #9 C7 37 37 37 1 0 -177.732 0.011 0.000 7.000 0.000 C2 C1 #4 C8 #11 H6 37 37 1 5 0 -47.441 -0.187 0.000 -0.420 0.391 C2 C3 #6 C4 #7 C5 37 37 37 37 0 0.111 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 H3 37 37 37 5 0 179.464 0.001 0.000 7.000 0.000 C3 C2 #5 O1 #1 C9 37 37 6 1 0 -1.015 0.001 0.000 4.382 0.000 C3 C2 #5 C1 #4 C6 37 37 37 37 0 -0.650 0.001 0.000 7.000 0.000 C3 C2 #5 C1 #4 C8 37 37 37 1 0 -179.823 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 -0.685 0.001 0.000 7.000 0.000 C3 C4 #7 C5 #8 H4 37 37 37 5 0 178.845 0.003 0.000 7.000 0.000 C4 C5 #8 C6 #9 C7 37 37 37 1 0 177.890 0.009 0.000 7.000 0.000 C5 C4 #7 C3 #6 H2 37 37 37 5 0 -179.395 0.001 0.000 7.000 0.000 C5 C6 #9 C1 #4 C8 37 37 37 1 0 179.378 0.001 0.000 7.000 0.000 C5 C6 #9 C7 #10 C10 37 37 1 1 0 39.205 0.179 0.000 0.449 0.000 C5 C6 #9 C7 #10 H5 37 37 1 5 0 -82.855 -0.289 0.000 -0.420 0.391 C6 C1 #4 C8 #11 H6 37 37 1 5 0 133.307 0.123 0.000 -0.420 0.391 C6 C5 #8 C4 #7 H3 37 37 37 5 0 179.964 0.000 0.000 7.000 0.000 C6 C7 #10 N1 #3 C8 37 1 34 1 5 26.545 0.117 0.000 0.000 0.198 C6 C7 #10 N1 #3 C11 37 1 34 1 0 145.441 0.155 0.000 0.000 0.250 C6 C7 #10 N1 #3 C12 37 1 34 1 0 -90.014 0.125 0.000 0.000 0.250 C6 C7 #10 C10 #13 H10 37 1 1 5 0 174.790 0.007 0.000 0.000 0.389 C6 C7 #10 C10 #13 H11 37 1 1 5 0 -66.337 0.011 0.000 0.000 0.389 C6 C7 #10 C10 #13 H12 37 1 1 5 0 52.527 0.015 0.000 0.000 0.389 C7 N1 #3 C8 #11 H6 1 34 1 5 0 -145.676 0.151 0.000 0.000 0.247 C7 N1 #3 C11 #14 H13 1 34 1 5 0 -51.216 0.013 0.000 0.000 0.247 C7 N1 #3 C11 #14 H14 1 34 1 5 0 68.231 0.011 0.000 0.000 0.247 C7 N1 #3 C11 #14 H15 1 34 1 5 0 -172.201 0.010 0.000 0.000 0.247 C7 N1 #3 C12 #15 H16 1 34 1 5 0 53.145 0.008 0.000 0.000 0.247 C7 N1 #3 C12 #15 H17 1 34 1 5 0 173.345 0.007 0.000 0.000 0.247 C7 N1 #3 C12 #15 H18 1 34 1 5 0 -67.994 0.011 0.000 0.000 0.247 C7 C6 #9 C1 #4 C8 1 37 37 1 5 1.570 0.005 0.000 6.000 0.000 C7 C6 #9 C5 #8 H4 1 37 37 5 0 -1.629 0.006 0.000 7.000 0.000 C8 N1 #3 C7 #10 C10 1 34 1 1 0 153.205 0.104 0.000 0.000 0.250 C8 N1 #3 C7 #10 H5 1 34 1 5 0 -87.118 0.105 0.000 0.000 0.247 C8 N1 #3 C11 #14 H13 1 34 1 5 0 62.519 0.001 0.000 0.000 0.247 C8 N1 #3 C11 #14 H14 1 34 1 5 0 -178.034 0.001 0.000 0.000 0.247 C8 N1 #3 C11 #14 H15 1 34 1 5 0 -58.466 0.000 0.000 0.000 0.247 C8 N1 #3 C12 #15 H16 1 34 1 5 0 -60.037 0.000 0.000 0.000 0.247 C8 N1 #3 C12 #15 H17 1 34 1 5 0 60.163 0.000 0.000 0.000 0.247 C8 N1 #3 C12 #15 H18 1 34 1 5 0 178.824 0.000 0.000 0.000 0.247 C10 C7 #10 N1 #3 C11 1 1 34 1 0 -87.899 0.111 0.000 0.000 0.250 C10 C7 #10 N1 #3 C12 1 1 34 1 0 36.646 0.082 0.000 0.000 0.250 C11 N1 #3 C7 #10 H5 1 34 1 5 0 31.778 0.112 0.000 0.000 0.247 C11 N1 #3 C8 #11 H6 1 34 1 5 0 95.026 0.156 0.000 0.000 0.247 C11 N1 #3 C12 #15 H16 1 34 1 5 0 178.732 0.000 0.000 0.000 0.247 C11 N1 #3 C12 #15 H17 1 34 1 5 0 -61.068 0.000 0.000 0.000 0.247 C11 N1 #3 C12 #15 H18 1 34 1 5 0 57.593 0.001 0.000 0.000 0.247 C12 N1 #3 C7 #10 H5 1 34 1 5 0 156.324 0.083 0.000 0.000 0.247 C12 N1 #3 C8 #11 H6 1 34 1 5 0 -25.354 0.153 0.000 0.000 0.247 C12 N1 #3 C11 #14 H13 1 34 1 5 0 -177.934 0.001 0.000 0.000 0.247 C12 N1 #3 C11 #14 H14 1 34 1 5 0 -58.488 0.000 0.000 0.000 0.247 C12 N1 #3 C11 #14 H15 1 34 1 5 0 61.080 0.000 0.000 0.000 0.247 H1 O2 #2 C8 #11 H6 21 6 1 5 0 73.149 0.171 0.596 -0.276 0.346 H2 C3 #6 C4 #7 H3 5 37 37 5 0 -0.042 0.000 0.000 7.000 0.000 H3 C4 #7 C5 #8 H4 5 37 37 5 0 -0.505 0.001 0.000 7.000 0.000 H5 C7 #10 C10 #13 H10 5 1 1 5 0 -64.058 -0.913 0.284 -1.386 0.314 H5 C7 #10 C10 #13 H11 5 1 1 5 0 54.816 -0.696 0.284 -1.386 0.314 H5 C7 #10 C10 #13 H12 5 1 1 5 0 173.679 -0.007 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 2.6527 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -58.993 34.565 74.289 -39.724 -93.801 0.243 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.195 -0.016 0.292 -0.308 25.227 3.558 0.076 N1 #3 O1 #1 4.333 -0.044 0.010 -0.054 27.793 3.742 0.071 C2 #5 O2 #2 3.173 0.326 0.834 -0.508 -4.335 3.936 0.063 C2 #5 N1 #3 3.759 -0.047 0.176 -0.223 -5.459 4.055 0.068 C3 #6 O2 #2 4.402 -0.046 0.015 -0.060 7.609 3.936 0.063 C4 #7 O1 #1 3.725 -0.054 0.126 -0.180 3.588 3.936 0.063 C4 #7 C1 #4 2.754 4.555 6.586 -2.032 1.912 4.193 0.068 C5 #8 O1 #1 4.196 -0.055 0.027 -0.082 4.253 3.936 0.063 C5 #8 O2 #2 4.452 -0.043 0.013 -0.056 7.524 3.936 0.063 C5 #8 N1 #3 3.776 -0.050 0.166 -0.216 9.881 4.055 0.068 C5 #8 C2 #5 2.838 3.403 5.082 -1.680 -1.067 4.193 0.068 C6 #9 O1 #1 3.635 -0.041 0.170 -0.210 3.515 3.936 0.063 C6 #9 O2 #2 3.231 0.229 0.681 -0.452 7.407 3.936 0.063 C6 #9 C3 #6 2.776 4.226 6.159 -1.933 1.897 4.193 0.068 C7 #10 O2 #2 3.183 0.130 0.539 -0.409 -33.870 3.771 0.068 C7 #10 C2 #5 3.694 -0.026 0.227 -0.252 3.548 4.075 0.067 C7 #10 C3 #6 4.257 -0.062 0.038 -0.100 -7.477 4.075 0.067 C7 #10 C4 #7 3.836 -0.055 0.142 -0.197 -6.214 4.075 0.067 C8 #11 O1 #1 2.889 0.791 1.554 -0.763 -28.460 3.771 0.068 C8 #11 C3 #6 3.816 -0.052 0.152 -0.204 -8.954 4.075 0.067 C8 #11 C4 #7 4.238 -0.063 0.040 -0.103 -10.762 4.075 0.067 C8 #11 C5 #8 3.691 -0.025 0.229 -0.254 -9.251 4.075 0.067 C9 #12 C1 #4 3.625 -0.001 0.284 -0.285 -2.723 4.075 0.067 C9 #12 C3 #6 2.842 2.444 3.805 -1.361 -3.616 4.075 0.067 C9 #12 C4 #7 4.248 -0.062 0.039 -0.101 -3.245 4.075 0.067 C9 #12 C8 #11 4.316 -0.054 0.021 -0.074 19.730 3.938 0.068 C10 #13 C1 #4 3.663 -0.015 0.252 -0.267 0.000 4.075 0.067 C10 #13 C4 #7 4.517 -0.050 0.017 -0.068 0.000 4.075 0.067 C10 #13 C5 #8 3.169 0.623 1.301 -0.679 0.000 4.075 0.067 C10 #13 C8 #11 3.767 -0.062 0.119 -0.181 0.000 3.938 0.068 C11 #14 O2 #2 2.700 1.869 3.046 -1.177 -30.980 3.771 0.068 C11 #14 C1 #4 3.680 -0.021 0.238 -0.259 -4.820 4.075 0.067 C11 #14 C6 #9 3.699 -0.027 0.223 -0.250 -4.795 4.075 0.067 C11 #14 C10 #13 3.336 0.117 0.515 -0.399 0.000 3.938 0.068 C12 #15 O2 #2 3.668 -0.066 0.097 -0.163 -22.913 3.771 0.068 C12 #15 C1 #4 3.212 0.506 1.129 -0.623 -5.511 4.075 0.067 C12 #15 C2 #5 4.371 -0.057 0.027 -0.084 3.117 4.075 0.067 C12 #15 C5 #8 4.428 -0.055 0.023 -0.077 -5.595 4.075 0.067 C12 #15 C6 #9 3.249 0.419 0.998 -0.579 -5.449 4.075 0.067 C12 #15 C10 #13 2.897 1.352 2.341 -0.989 0.000 3.938 0.068 H1 #16 O1 #1 2.544 -0.018 0.013 -0.031 -18.565 2.469 0.019 H1 #16 N1 #3 3.268 -0.035 0.033 -0.067 -30.388 3.252 0.035 H1 #16 C1 #4 2.429 0.894 1.447 -0.554 -5.767 3.403 0.031 H1 #16 C2 #5 2.779 0.128 0.361 -0.233 3.873 3.403 0.031 H1 #16 C6 #9 3.517 -0.030 0.020 -0.050 -5.343 3.403 0.031 H2 #17 O1 #1 2.791 0.078 0.298 -0.220 -4.767 3.325 0.035 H2 #17 C1 #4 3.384 -0.002 0.102 -0.103 -1.561 3.793 0.025 H2 #17 C5 #8 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H2 #17 C6 #9 3.862 -0.024 0.020 -0.044 -1.827 3.793 0.025 H2 #17 C9 #12 2.588 0.736 1.209 -0.474 5.288 3.599 0.028 H3 #18 C1 #4 3.844 -0.024 0.021 -0.045 -1.836 3.793 0.025 H3 #18 C2 #5 3.413 -0.006 0.092 -0.098 0.890 3.793 0.025 H3 #18 C6 #9 3.376 0.000 0.105 -0.105 -1.565 3.793 0.025 H3 #18 H2 #17 2.443 0.076 0.229 -0.154 2.248 2.970 0.022 H4 #19 C1 #4 3.415 -0.007 0.091 -0.097 -1.547 3.793 0.025 H4 #19 C2 #5 3.925 -0.023 0.016 -0.039 1.034 3.793 0.025 H4 #19 C3 #6 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H4 #19 C7 #10 2.937 0.116 0.326 -0.210 8.086 3.599 0.028 H4 #19 C10 #13 3.023 0.061 0.235 -0.175 0.000 3.599 0.028 H4 #19 H3 #18 2.476 0.057 0.197 -0.141 2.219 2.970 0.022 H5 #20 O2 #2 3.110 -0.027 0.082 -0.109 0.000 3.325 0.035 H5 #20 C1 #4 2.887 0.314 0.602 -0.288 0.000 3.793 0.025 H5 #20 C5 #8 3.058 0.127 0.326 -0.199 0.000 3.793 0.025 H5 #20 C8 #11 2.839 0.211 0.473 -0.262 0.000 3.599 0.028 H5 #20 C11 #14 2.535 0.928 1.468 -0.540 0.000 3.599 0.028 H5 #20 C12 #15 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028 H6 #21 O1 #1 2.794 0.075 0.294 -0.219 0.000 3.325 0.035 H6 #21 C2 #5 2.887 0.314 0.602 -0.288 0.000 3.793 0.025 H6 #21 C6 #9 3.214 0.042 0.186 -0.144 0.000 3.793 0.025 H6 #21 C7 #10 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028 H6 #21 C11 #14 3.036 0.055 0.224 -0.170 0.000 3.599 0.028 H6 #21 C12 #15 2.454 1.308 1.972 -0.664 0.000 3.599 0.028 H6 #21 H1 #16 2.355 0.041 0.169 -0.128 0.000 2.792 0.021 H7 #22 C2 #5 3.275 0.022 0.150 -0.128 0.000 3.793 0.025 H7 #22 C3 #6 3.919 -0.024 0.016 -0.040 0.000 3.793 0.025 H8 #23 C1 #4 3.982 -0.023 0.013 -0.036 0.000 3.793 0.025 H8 #23 C2 #5 2.693 0.742 1.191 -0.449 0.000 3.793 0.025 H8 #23 C3 #6 2.835 0.400 0.724 -0.324 0.000 3.793 0.025 H8 #23 H2 #17 2.392 0.114 0.290 -0.176 0.000 2.970 0.022 H9 #24 C1 #4 3.991 -0.022 0.013 -0.035 0.000 3.793 0.025 H9 #24 C2 #5 2.699 0.724 1.167 -0.443 0.000 3.793 0.025 H9 #24 C3 #6 2.834 0.402 0.726 -0.324 0.000 3.793 0.025 H9 #24 H2 #17 2.386 0.119 0.298 -0.179 0.000 2.970 0.022 H10 #25 N1 #3 2.789 0.252 0.543 -0.291 0.000 3.563 0.030 H10 #25 C6 #9 3.496 -0.015 0.068 -0.084 0.000 3.793 0.025 H10 #25 C11 #14 3.081 0.035 0.189 -0.154 0.000 3.599 0.028 H10 #25 C12 #15 3.019 0.063 0.239 -0.176 0.000 3.599 0.028 H10 #25 H5 #20 2.530 0.032 0.154 -0.123 0.000 2.970 0.022 H11 #26 N1 #3 3.514 -0.030 0.035 -0.065 0.000 3.563 0.030 H11 #26 C5 #8 3.048 0.135 0.339 -0.203 0.000 3.793 0.025 H11 #26 C6 #9 2.877 0.330 0.624 -0.295 0.000 3.793 0.025 H11 #26 H4 #19 2.545 0.026 0.144 -0.118 0.000 2.970 0.022 H11 #26 H5 #20 2.455 0.068 0.217 -0.149 0.000 2.970 0.022 H12 #27 N1 #3 2.916 0.116 0.334 -0.218 0.000 3.563 0.030 H12 #27 C1 #4 3.806 -0.025 0.023 -0.048 0.000 3.793 0.025 H12 #27 C5 #8 3.276 0.022 0.149 -0.127 0.000 3.793 0.025 H12 #27 C6 #9 2.807 0.454 0.799 -0.345 0.000 3.793 0.025 H12 #27 C12 #15 2.707 0.421 0.777 -0.355 0.000 3.599 0.028 H12 #27 H5 #20 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022 H13 #28 O2 #2 2.462 0.649 1.143 -0.494 0.000 3.325 0.035 H13 #28 C1 #4 3.788 -0.025 0.025 -0.050 0.000 3.793 0.025 H13 #28 C6 #9 3.775 -0.025 0.026 -0.051 0.000 3.793 0.025 H13 #28 C7 #10 2.702 0.431 0.791 -0.359 0.000 3.599 0.028 H13 #28 C8 #11 2.770 0.305 0.611 -0.306 0.000 3.599 0.028 H13 #28 C10 #13 3.692 -0.027 0.020 -0.047 0.000 3.599 0.028 H13 #28 C12 #15 3.429 -0.025 0.052 -0.077 0.000 3.599 0.028 H13 #28 H5 #20 2.252 0.290 0.549 -0.259 0.000 2.970 0.022 H14 #29 C7 #10 2.819 0.236 0.510 -0.274 0.000 3.599 0.028 H14 #29 C8 #11 3.453 -0.026 0.047 -0.074 0.000 3.599 0.028 H14 #29 C10 #13 3.100 0.028 0.176 -0.148 0.000 3.599 0.028 H14 #29 C12 #15 2.675 0.491 0.875 -0.383 0.000 3.599 0.028 H14 #29 H5 #20 2.835 -0.020 0.039 -0.058 0.000 2.970 0.022 H14 #29 H10 #25 2.505 0.042 0.172 -0.130 0.000 2.970 0.022 H15 #30 O2 #2 2.780 0.086 0.312 -0.226 0.000 3.325 0.035 H15 #30 C7 #10 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H15 #30 C8 #11 2.720 0.395 0.739 -0.344 0.000 3.599 0.028 H15 #30 C12 #15 2.701 0.433 0.793 -0.360 0.000 3.599 0.028 H15 #30 H6 #21 2.879 -0.021 0.032 -0.053 0.000 2.970 0.022 H16 #31 C1 #4 2.949 0.231 0.482 -0.251 0.000 3.793 0.025 H16 #31 C2 #5 3.912 -0.024 0.017 -0.040 0.000 3.793 0.025 H16 #31 C5 #8 3.939 -0.023 0.015 -0.038 0.000 3.793 0.025 H16 #31 C6 #9 2.968 0.209 0.451 -0.241 0.000 3.793 0.025 H16 #31 C7 #10 2.757 0.327 0.643 -0.316 0.000 3.599 0.028 H16 #31 C8 #11 2.699 0.439 0.801 -0.362 0.000 3.599 0.028 H16 #31 C10 #13 2.991 0.079 0.266 -0.187 0.000 3.599 0.028 H16 #31 C11 #14 3.424 -0.025 0.053 -0.078 0.000 3.599 0.028 H16 #31 H6 #21 2.597 0.010 0.113 -0.103 0.000 2.970 0.022 H16 #31 H12 #27 2.483 0.053 0.191 -0.138 0.000 2.970 0.022 H17 #32 C1 #4 3.715 -0.024 0.032 -0.056 0.000 3.793 0.025 H17 #32 C7 #10 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H17 #32 C8 #11 2.687 0.464 0.836 -0.372 0.000 3.599 0.028 H17 #32 C11 #14 2.702 0.431 0.791 -0.359 0.000 3.599 0.028 H17 #32 H6 #21 2.259 0.277 0.531 -0.254 0.000 2.970 0.022 H17 #32 H14 #29 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H17 #32 H15 #30 2.465 0.063 0.208 -0.145 0.000 2.970 0.022 H18 #33 C6 #9 3.845 -0.024 0.021 -0.045 0.000 3.793 0.025 H18 #33 C7 #10 2.869 0.177 0.421 -0.244 0.000 3.599 0.028 H18 #33 C8 #11 3.434 -0.025 0.051 -0.076 0.000 3.599 0.028 H18 #33 C10 #13 2.657 0.535 0.935 -0.400 0.000 3.599 0.028 H18 #33 C11 #14 2.680 0.479 0.857 -0.378 0.000 3.599 0.028 H18 #33 H10 #25 2.450 0.071 0.222 -0.151 0.000 2.970 0.022 H18 #33 H12 #27 2.443 0.076 0.230 -0.154 0.000 2.970 0.022 H18 #33 H14 #29 2.413 0.097 0.263 -0.166 0.000 2.970 0.022 H18 #33 H15 #30 3.023 -0.021 0.017 -0.038 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-METHYL-4-(1-PIPERIDYL)-5-TRIFLUOROMETHYL-1,2-OXATHIOLE 981051417 New Structure Name/Conformational Index: JITMII RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 13 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO3 O1 #2 OSO2 C1 #3 CR C2 #4 C=C C3 #5 C=C O2 #6 O2S O3 #7 O2S C4 #8 CR F1 #9 F F2 #10 F F3 #11 F C5 #12 CR N1 #13 NC=C C6 #14 CR C7 #15 CR C8 #16 CR C9 #17 CR C10 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC H14 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 6 C1 #3 1 C2 #4 2 C3 #5 2 O2 #6 32 O3 #7 32 C4 #8 1 F1 #9 11 F2 #10 11 F3 #11 11 C5 #12 1 N1 #13 40 C6 #14 1 C7 #15 1 C8 #16 1 C9 #17 1 C10 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 H14 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 O2 #6 0.000 O3 #7 0.000 C4 #8 0.000 F1 #9 0.000 F2 #10 0.000 F3 #11 0.000 C5 #12 0.000 N1 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.501 O1 #2 -0.464 C1 #3 0.418 C2 #4 -0.038 C3 #5 -0.167 O2 #6 -0.650 O3 #7 -0.650 C4 #8 1.020 F1 #9 -0.340 F2 #10 -0.340 F3 #11 -0.340 C5 #12 0.000 N1 #13 -0.838 C6 #14 0.369 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.369 H1 #19 0.150 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 H14 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 36.88549 Bond Stretching 4.89309 Angle Bending 9.75716 Out-of-Plane Bending -0.09365 Stretch-Bend 0.41620 Bond Torsion Rotatable Bonds 4.26135 Ring Bonds -8.32492 Total Torsion -4.06358 Nonbonded vdW Repulsion 50.29776 vdW Attraction -34.45179 Net vdW 15.84597 Electrostatic 10.13030 RMS gradient = 2.78E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 6 0 1.621 1.630 -0.009 0.031 5.326 S1 #1 C3 #5 18 2 0 1.713 1.728 -0.015 0.060 3.789 S1 #1 O2 #6 18 32 0 1.445 1.450 -0.005 0.020 10.748 S1 #1 O3 #7 18 32 0 1.446 1.450 -0.004 0.013 10.748 O1 #2 C1 #3 6 1 0 1.452 1.418 0.034 0.393 5.047 C1 #3 C2 #4 1 2 0 1.553 1.482 0.071 1.419 4.539 C1 #3 C4 #8 1 1 0 1.547 1.508 0.039 0.425 4.258 C1 #3 C5 #12 1 1 0 1.532 1.508 0.024 0.165 4.258 C2 #4 C3 #5 2 2 0 1.346 1.333 0.013 0.107 9.505 C2 #4 N1 #13 2 40 0 1.413 1.370 0.043 0.745 6.110 C3 #5 H1 #19 2 5 0 1.074 1.083 -0.009 0.028 5.170 C4 #8 F1 #9 1 11 0 1.352 1.360 -0.008 0.029 6.011 C4 #8 F2 #10 1 11 0 1.352 1.360 -0.008 0.026 6.011 C4 #8 F3 #11 1 11 0 1.356 1.360 -0.004 0.005 6.011 C5 #12 H2 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #12 H3 #21 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #12 H4 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766 N1 #13 C6 #14 40 1 0 1.484 1.446 0.038 0.484 4.922 N1 #13 C10 #18 40 1 0 1.477 1.446 0.031 0.325 4.922 C6 #14 C7 #15 1 1 0 1.529 1.508 0.021 0.128 4.258 C6 #14 H5 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #14 H6 #24 1 5 0 1.098 1.093 0.005 0.008 4.766 C7 #15 C8 #16 1 1 0 1.530 1.508 0.022 0.148 4.258 C7 #15 H7 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #15 H8 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #16 C9 #17 1 1 0 1.530 1.508 0.022 0.148 4.258 C8 #16 H9 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #16 H10 #28 1 5 0 1.097 1.093 0.004 0.006 4.766 C9 #17 C10 #18 1 1 0 1.529 1.508 0.021 0.133 4.258 C9 #17 H11 #29 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #17 H12 #30 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #18 H13 #31 1 5 0 1.098 1.093 0.005 0.008 4.766 C10 #18 H14 #32 1 5 0 1.087 1.093 -0.006 0.013 4.766 TOTAL BOND STRAIN ENERGY = 4.8931 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 C3 6 18 2 0 94.363 98.668 -4.305 0.696 1.664 O1 S1 #1 O2 6 18 32 0 108.393 108.063 0.330 0.004 1.837 O1 S1 #1 O3 6 18 32 0 108.295 108.063 0.232 0.002 1.837 C3 S1 #1 O2 2 18 32 0 110.181 108.979 1.202 0.045 1.422 C3 S1 #1 O3 2 18 32 0 109.696 108.979 0.717 0.016 1.422 O2 S1 #1 O3 32 18 32 0 122.273 120.924 1.349 0.062 1.569 S1 O1 #2 C1 18 6 1 0 112.765 116.346 -3.581 0.395 1.370 O1 C1 #3 C2 6 1 2 0 105.175 108.699 -3.524 0.300 1.074 O1 C1 #3 C4 6 1 1 0 107.069 108.133 -1.064 0.025 0.992 O1 C1 #3 C5 6 1 1 0 103.867 108.133 -4.266 0.407 0.992 C2 C1 #3 C4 2 1 1 0 114.489 109.445 5.044 0.396 0.736 C2 C1 #3 C5 2 1 1 0 113.435 109.445 3.990 0.250 0.736 C4 C1 #3 C5 1 1 1 0 111.770 109.608 2.162 0.086 0.851 C1 C2 #4 C3 1 2 2 0 111.294 122.141 -10.847 1.865 0.672 C1 C2 #4 N1 1 2 40 0 124.428 118.515 5.913 0.722 0.982 C3 C2 #4 N1 2 2 40 0 124.158 126.830 -2.672 0.123 0.773 S1 C3 #5 C2 18 2 2 0 112.194 114.561 -2.367 0.130 1.044 S1 C3 #5 H1 18 2 5 0 119.536 119.053 0.483 0.003 0.548 C2 C3 #5 H1 2 2 5 0 128.236 121.004 7.232 0.583 0.535 C1 C4 #8 F1 1 1 11 0 112.061 108.313 3.748 0.367 1.225 C1 C4 #8 F2 1 1 11 0 112.894 108.313 4.581 0.546 1.225 C1 C4 #8 F3 1 1 11 0 111.011 108.313 2.698 0.192 1.225 F1 C4 #8 F2 11 1 11 0 107.066 106.081 0.985 0.035 1.638 F1 C4 #8 F3 11 1 11 0 107.188 106.081 1.107 0.044 1.638 F2 C4 #8 F3 11 1 11 0 106.260 106.081 0.179 0.001 1.638 C1 C5 #12 H2 1 1 5 0 110.539 110.549 -0.010 0.000 0.636 C1 C5 #12 H3 1 1 5 0 110.835 110.549 0.286 0.001 0.636 C1 C5 #12 H4 1 1 5 0 113.310 110.549 2.761 0.104 0.636 H2 C5 #12 H3 5 1 5 0 106.138 108.836 -2.698 0.084 0.516 H2 C5 #12 H4 5 1 5 0 107.622 108.836 -1.214 0.017 0.516 H3 C5 #12 H4 5 1 5 0 108.083 108.836 -0.753 0.006 0.516 C2 N1 #13 C6 2 40 1 0 122.220 118.873 3.347 0.239 0.998 C2 N1 #13 C10 2 40 1 0 124.543 118.873 5.670 0.676 0.998 C6 N1 #13 C10 1 40 1 0 109.728 113.703 -3.975 0.379 1.064 N1 C6 #14 C7 40 1 1 0 109.273 108.678 0.595 0.009 1.130 N1 C6 #14 H5 40 1 5 0 112.176 109.870 2.306 0.082 0.719 N1 C6 #14 H6 40 1 5 0 109.122 109.870 -0.748 0.009 0.719 C7 C6 #14 H5 1 1 5 0 110.838 110.549 0.289 0.001 0.636 C7 C6 #14 H6 1 1 5 0 109.861 110.549 -0.688 0.007 0.636 H5 C6 #14 H6 5 1 5 0 105.491 108.836 -3.345 0.129 0.516 C6 C7 #15 C8 1 1 1 0 110.967 109.608 1.359 0.034 0.851 C6 C7 #15 H7 1 1 5 0 109.894 110.549 -0.655 0.006 0.636 C6 C7 #15 H8 1 1 5 0 109.834 110.549 -0.715 0.007 0.636 C8 C7 #15 H7 1 1 5 0 109.679 110.549 -0.870 0.011 0.636 C8 C7 #15 H8 1 1 5 0 109.187 110.549 -1.362 0.026 0.636 H7 C7 #15 H8 5 1 5 0 107.199 108.836 -1.637 0.031 0.516 C7 C8 #16 C9 1 1 1 0 111.591 109.608 1.983 0.072 0.851 C7 C8 #16 H9 1 1 5 0 109.952 110.549 -0.597 0.005 0.636 C7 C8 #16 H10 1 1 5 0 109.126 110.549 -1.423 0.029 0.636 C9 C8 #16 H9 1 1 5 0 109.960 110.549 -0.589 0.005 0.636 C9 C8 #16 H10 1 1 5 0 109.128 110.549 -1.421 0.028 0.636 H9 C8 #16 H10 5 1 5 0 106.965 108.836 -1.871 0.040 0.516 C8 C9 #17 C10 1 1 1 0 110.989 109.608 1.381 0.035 0.851 C8 C9 #17 H11 1 1 5 0 109.233 110.549 -1.316 0.024 0.636 C8 C9 #17 H12 1 1 5 0 109.646 110.549 -0.903 0.011 0.636 C10 C9 #17 H11 1 1 5 0 109.757 110.549 -0.792 0.009 0.636 C10 C9 #17 H12 1 1 5 0 109.882 110.549 -0.667 0.006 0.636 H11 C9 #17 H12 5 1 5 0 107.255 108.836 -1.581 0.029 0.516 N1 C10 #18 C9 40 1 1 0 109.067 108.678 0.389 0.004 1.130 N1 C10 #18 H13 40 1 5 0 109.199 109.870 -0.671 0.007 0.719 N1 C10 #18 H14 40 1 5 0 112.990 109.870 3.120 0.150 0.719 C9 C10 #18 H13 1 1 5 0 109.779 110.549 -0.770 0.008 0.636 C9 C10 #18 H14 1 1 5 0 110.391 110.549 -0.158 0.000 0.636 H13 C10 #18 H14 5 1 5 0 105.333 108.836 -3.503 0.142 0.516 TOTAL ANGLE STRAIN ENERGY = 9.7572 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 C3 6 18 2 0 94.363 -4.305 -0.009 0.029 0.300 C3 S1 #1 O1 2 18 6 0 94.363 -4.305 -0.015 0.047 0.300 O1 S1 #1 O2 6 18 32 0 108.393 0.330 -0.009 -0.001 0.123 O2 S1 #1 O1 32 18 6 0 108.393 0.330 -0.005 -0.002 0.369 O1 S1 #1 O3 6 18 32 0 108.295 0.232 -0.009 -0.001 0.123 O3 S1 #1 O1 32 18 6 0 108.295 0.232 -0.004 -0.001 0.369 C3 S1 #1 O2 2 18 32 0 110.181 1.202 -0.015 -0.013 0.300 O2 S1 #1 C3 32 18 2 0 110.181 1.202 -0.005 -0.005 0.300 C3 S1 #1 O3 2 18 32 0 109.696 0.717 -0.015 -0.008 0.300 O3 S1 #1 C3 32 18 2 0 109.696 0.717 -0.004 -0.002 0.300 O2 S1 #1 O3 32 18 32 0 122.273 1.349 -0.005 -0.007 0.404 O3 S1 #1 O2 32 18 32 0 122.273 1.349 -0.004 -0.006 0.404 S1 O1 #2 C1 18 6 1 0 112.765 -3.581 -0.009 0.040 0.500 C1 O1 #2 S1 1 6 18 0 112.765 -3.581 0.034 -0.092 0.300 O1 C1 #3 C2 6 1 2 0 105.175 -3.524 0.034 -0.116 0.387 C2 C1 #3 O1 2 1 6 0 105.175 -3.524 0.071 -0.114 0.183 O1 C1 #3 C4 6 1 1 0 107.069 -1.064 0.034 -0.038 0.417 C4 C1 #3 O1 1 1 6 0 107.069 -1.064 0.039 -0.018 0.173 O1 C1 #3 C5 6 1 1 0 103.867 -4.266 0.034 -0.152 0.417 C5 C1 #3 O1 1 1 6 0 103.867 -4.266 0.024 -0.044 0.173 C2 C1 #3 C4 2 1 1 0 114.489 5.044 0.071 0.176 0.197 C4 C1 #3 C2 1 1 2 0 114.489 5.044 0.039 0.067 0.136 C2 C1 #3 C5 2 1 1 0 113.435 3.990 0.071 0.140 0.197 C5 C1 #3 C2 1 1 2 0 113.435 3.990 0.024 0.032 0.136 C4 C1 #3 C5 1 1 1 0 111.770 2.162 0.039 0.043 0.206 C5 C1 #3 C4 1 1 1 0 111.770 2.162 0.024 0.027 0.206 C1 C2 #4 C3 1 2 2 0 111.294 -10.847 0.071 -0.391 0.203 C3 C2 #4 C1 2 2 1 0 111.294 -10.847 0.013 -0.072 0.207 C1 C2 #4 N1 1 2 40 0 124.428 5.913 0.071 0.315 0.300 N1 C2 #4 C1 40 2 1 0 124.428 5.913 0.043 0.191 0.300 C3 C2 #4 N1 2 2 40 0 124.158 -2.672 0.013 -0.025 0.289 N1 C2 #4 C3 40 2 2 0 124.158 -2.672 0.043 -0.112 0.390 S1 C3 #5 C2 18 2 2 0 112.194 -2.367 -0.015 0.043 0.500 C2 C3 #5 S1 2 2 18 0 112.194 -2.367 0.013 -0.023 0.300 S1 C3 #5 H1 18 2 5 0 119.536 0.483 -0.015 -0.006 0.350 H1 C3 #5 S1 5 2 18 0 119.536 0.483 -0.009 -0.001 0.050 C2 C3 #5 H1 2 2 5 0 128.236 7.232 0.013 0.048 0.207 H1 C3 #5 C2 5 2 2 0 128.236 7.232 -0.009 -0.024 0.157 C1 C4 #8 F1 1 1 11 0 112.061 3.748 0.039 0.076 0.209 F1 C4 #8 C1 11 1 1 0 112.061 3.748 -0.008 -0.048 0.633 C1 C4 #8 F2 1 1 11 0 112.894 4.581 0.039 0.093 0.209 F2 C4 #8 C1 11 1 1 0 112.894 4.581 -0.008 -0.056 0.633 C1 C4 #8 F3 1 1 11 0 111.011 2.698 0.039 0.055 0.209 F3 C4 #8 C1 11 1 1 0 111.011 2.698 -0.004 -0.015 0.633 F1 C4 #8 F2 11 1 11 0 107.066 0.985 -0.008 -0.012 0.586 F2 C4 #8 F1 11 1 11 0 107.066 0.985 -0.008 -0.011 0.586 F1 C4 #8 F3 11 1 11 0 107.188 1.107 -0.008 -0.013 0.586 F3 C4 #8 F1 11 1 11 0 107.188 1.107 -0.004 -0.006 0.586 F2 C4 #8 F3 11 1 11 0 106.260 0.179 -0.008 -0.002 0.586 F3 C4 #8 F2 11 1 11 0 106.260 0.179 -0.004 -0.001 0.586 C1 C5 #12 H2 1 1 5 0 110.539 -0.010 0.024 0.000 0.227 H2 C5 #12 C1 5 1 1 0 110.539 -0.010 0.004 0.000 0.070 C1 C5 #12 H3 1 1 5 0 110.835 0.286 0.024 0.004 0.227 H3 C5 #12 C1 5 1 1 0 110.835 0.286 0.004 0.000 0.070 C1 C5 #12 H4 1 1 5 0 113.310 2.761 0.024 0.037 0.227 H4 C5 #12 C1 5 1 1 0 113.310 2.761 -0.001 -0.001 0.070 H2 C5 #12 H3 5 1 5 0 106.138 -2.698 0.004 -0.003 0.115 H3 C5 #12 H2 5 1 5 0 106.138 -2.698 0.004 -0.003 0.115 H2 C5 #12 H4 5 1 5 0 107.622 -1.214 0.004 -0.001 0.115 H4 C5 #12 H2 5 1 5 0 107.622 -1.214 -0.001 0.000 0.115 H3 C5 #12 H4 5 1 5 0 108.083 -0.753 0.004 -0.001 0.115 H4 C5 #12 H3 5 1 5 0 108.083 -0.753 -0.001 0.000 0.115 C2 N1 #13 C6 2 40 1 0 122.220 3.347 0.043 0.108 0.300 C6 N1 #13 C2 1 40 2 0 122.220 3.347 0.038 0.097 0.300 C2 N1 #13 C10 2 40 1 0 124.543 5.670 0.043 0.183 0.300 C10 N1 #13 C2 1 40 2 0 124.543 5.670 0.031 0.134 0.300 C6 N1 #13 C10 1 40 1 0 109.728 -3.975 0.038 -0.115 0.300 C10 N1 #13 C6 1 40 1 0 109.728 -3.975 0.031 -0.094 0.300 N1 C6 #14 C7 40 1 1 0 109.273 0.595 0.038 0.017 0.300 C7 C6 #14 N1 1 1 40 0 109.273 0.595 0.021 0.009 0.300 N1 C6 #14 H5 40 1 5 0 112.176 2.306 0.038 0.075 0.335 H5 C6 #14 N1 5 1 40 0 112.176 2.306 0.002 0.000 0.023 N1 C6 #14 H6 40 1 5 0 109.122 -0.748 0.038 -0.024 0.335 H6 C6 #14 N1 5 1 40 0 109.122 -0.748 0.005 0.000 0.023 C7 C6 #14 H5 1 1 5 0 110.838 0.289 0.021 0.003 0.227 H5 C6 #14 C7 5 1 1 0 110.838 0.289 0.002 0.000 0.070 C7 C6 #14 H6 1 1 5 0 109.861 -0.688 0.021 -0.008 0.227 H6 C6 #14 C7 5 1 1 0 109.861 -0.688 0.005 -0.001 0.070 H5 C6 #14 H6 5 1 5 0 105.491 -3.345 0.002 -0.002 0.115 H6 C6 #14 H5 5 1 5 0 105.491 -3.345 0.005 -0.005 0.115 C6 C7 #15 C8 1 1 1 0 110.967 1.359 0.021 0.015 0.206 C8 C7 #15 C6 1 1 1 0 110.967 1.359 0.022 0.016 0.206 C6 C7 #15 H7 1 1 5 0 109.894 -0.655 0.021 -0.008 0.227 H7 C7 #15 C6 5 1 1 0 109.894 -0.655 0.002 0.000 0.070 C6 C7 #15 H8 1 1 5 0 109.834 -0.715 0.021 -0.009 0.227 H8 C7 #15 C6 5 1 1 0 109.834 -0.715 0.004 0.000 0.070 C8 C7 #15 H7 1 1 5 0 109.679 -0.870 0.022 -0.011 0.227 H7 C7 #15 C8 5 1 1 0 109.679 -0.870 0.002 0.000 0.070 C8 C7 #15 H8 1 1 5 0 109.187 -1.362 0.022 -0.017 0.227 H8 C7 #15 C8 5 1 1 0 109.187 -1.362 0.004 -0.001 0.070 H7 C7 #15 H8 5 1 5 0 107.199 -1.637 0.002 -0.001 0.115 H8 C7 #15 H7 5 1 5 0 107.199 -1.637 0.004 -0.002 0.115 C7 C8 #16 C9 1 1 1 0 111.591 1.983 0.022 0.023 0.206 C9 C8 #16 C7 1 1 1 0 111.591 1.983 0.022 0.023 0.206 C7 C8 #16 H9 1 1 5 0 109.952 -0.597 0.022 -0.008 0.227 H9 C8 #16 C7 5 1 1 0 109.952 -0.597 0.003 0.000 0.070 C7 C8 #16 H10 1 1 5 0 109.126 -1.423 0.022 -0.018 0.227 H10 C8 #16 C7 5 1 1 0 109.126 -1.423 0.004 -0.001 0.070 C9 C8 #16 H9 1 1 5 0 109.960 -0.589 0.022 -0.008 0.227 H9 C8 #16 C9 5 1 1 0 109.960 -0.589 0.003 0.000 0.070 C9 C8 #16 H10 1 1 5 0 109.128 -1.421 0.022 -0.018 0.227 H10 C8 #16 C9 5 1 1 0 109.128 -1.421 0.004 -0.001 0.070 H9 C8 #16 H10 5 1 5 0 106.965 -1.871 0.003 -0.001 0.115 H10 C8 #16 H9 5 1 5 0 106.965 -1.871 0.004 -0.002 0.115 C8 C9 #17 C10 1 1 1 0 110.989 1.381 0.022 0.016 0.206 C10 C9 #17 C8 1 1 1 0 110.989 1.381 0.021 0.015 0.206 C8 C9 #17 H11 1 1 5 0 109.233 -1.316 0.022 -0.017 0.227 H11 C9 #17 C8 5 1 1 0 109.233 -1.316 0.004 -0.001 0.070 C8 C9 #17 H12 1 1 5 0 109.646 -0.903 0.022 -0.012 0.227 H12 C9 #17 C8 5 1 1 0 109.646 -0.903 0.003 0.000 0.070 C10 C9 #17 H11 1 1 5 0 109.757 -0.792 0.021 -0.010 0.227 H11 C9 #17 C10 5 1 1 0 109.757 -0.792 0.004 -0.001 0.070 C10 C9 #17 H12 1 1 5 0 109.882 -0.667 0.021 -0.008 0.227 H12 C9 #17 C10 5 1 1 0 109.882 -0.667 0.003 0.000 0.070 H11 C9 #17 H12 5 1 5 0 107.255 -1.581 0.004 -0.002 0.115 H12 C9 #17 H11 5 1 5 0 107.255 -1.581 0.003 -0.001 0.115 N1 C10 #18 C9 40 1 1 0 109.067 0.389 0.031 0.009 0.300 C9 C10 #18 N1 1 1 40 0 109.067 0.389 0.021 0.006 0.300 N1 C10 #18 H13 40 1 5 0 109.199 -0.671 0.031 -0.018 0.335 H13 C10 #18 N1 5 1 40 0 109.199 -0.671 0.005 0.000 0.023 N1 C10 #18 H14 40 1 5 0 112.990 3.120 0.031 0.082 0.335 H14 C10 #18 N1 5 1 40 0 112.990 3.120 -0.006 -0.001 0.023 C9 C10 #18 H13 1 1 5 0 109.779 -0.770 0.021 -0.009 0.227 H13 C10 #18 C9 5 1 1 0 109.779 -0.770 0.005 -0.001 0.070 C9 C10 #18 H14 1 1 5 0 110.391 -0.158 0.021 -0.002 0.227 H14 C10 #18 C9 5 1 1 0 110.391 -0.158 -0.006 0.000 0.070 H13 C10 #18 H14 5 1 5 0 105.333 -3.503 0.005 -0.005 0.115 H14 C10 #18 H13 5 1 5 0 105.333 -3.503 -0.006 0.006 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4162 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 C3 N1 #13 1 2 2 40 -3.171 0.004 0.020 C1 C2 N1 C3 #5 1 2 40 2 3.582 0.006 0.020 C3 C2 N1 C1 #3 2 2 40 1 -3.571 0.006 0.020 S1 C3 C2 H1 #19 18 2 2 5 1.672 0.001 0.020 S1 C3 H1 C2 #4 18 2 5 2 -1.779 0.001 0.020 C2 C3 H1 S1 #1 2 2 5 18 1.971 0.002 0.020 C2 N1 C6 C10 #18 2 40 1 1 19.039 -0.040 -0.005 C2 N1 C10 C6 #14 2 40 1 1 -19.575 -0.042 -0.005 C6 N1 C10 C2 #4 1 40 1 2 17.048 -0.032 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0936 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 O1 #2 C1 #3 C2 18 6 1 2 5 21.436 0.260 0.000 -0.200 0.400 S1 O1 #2 C1 #3 C4 18 6 1 1 0 -100.743 0.153 0.000 0.000 0.200 S1 O1 #2 C1 #3 C5 18 6 1 1 0 140.870 0.146 0.000 0.000 0.200 S1 C3 #5 C2 #4 C1 18 2 2 1 5 1.232 0.006 0.000 12.000 0.000 S1 C3 #5 C2 #4 N1 18 2 2 40 0 -174.935 0.094 0.000 12.000 0.000 O1 S1 #1 C3 #5 C2 6 18 2 2 0 10.131 0.000 0.000 0.000 0.000 O1 S1 #1 C3 #5 H1 6 18 2 5 0 -167.947 0.000 0.000 0.000 0.000 O1 C1 #3 C2 #4 C3 6 1 2 2 5 -13.778 -0.569 0.000 0.000 -0.650 O1 C1 #3 C2 #4 N1 6 1 2 40 0 162.376 0.000 0.000 0.000 0.000 O1 C1 #3 C4 #8 F1 6 1 1 11 0 70.353 0.022 0.000 0.000 0.300 O1 C1 #3 C4 #8 F2 6 1 1 11 0 -168.658 0.026 0.000 0.000 0.300 O1 C1 #3 C4 #8 F3 6 1 1 11 0 -49.463 0.022 0.000 0.000 0.300 O1 C1 #3 C5 #12 H2 6 1 1 5 0 53.855 0.186 -0.654 1.072 0.279 O1 C1 #3 C5 #12 H3 6 1 1 5 0 -63.543 0.389 -0.654 1.072 0.279 O1 C1 #3 C5 #12 H4 6 1 1 5 0 174.749 0.013 -0.654 1.072 0.279 C1 O1 #2 S1 #1 C3 1 6 18 2 5 -19.083 0.079 0.000 0.000 0.103 C1 O1 #2 S1 #1 O2 1 6 18 32 0 93.870 0.060 0.000 0.000 0.100 C1 O1 #2 S1 #1 O3 1 6 18 32 0 -131.493 0.091 0.000 0.000 0.100 C1 C2 #4 C3 #5 H1 1 2 2 5 0 179.104 0.003 0.000 12.000 0.000 C1 C2 #4 N1 #13 C6 1 2 40 1 0 -173.282 0.051 0.000 3.700 0.000 C1 C2 #4 N1 #13 C10 1 2 40 1 0 30.048 0.928 0.000 3.700 0.000 C2 C1 #3 C4 #8 F1 2 1 1 11 0 -45.800 0.040 0.000 0.000 0.300 C2 C1 #3 C4 #8 F2 2 1 1 11 0 75.189 0.045 0.000 0.000 0.300 C2 C1 #3 C4 #8 F3 2 1 1 11 0 -165.615 0.041 0.000 0.000 0.300 C2 C1 #3 C5 #12 H2 2 1 1 5 0 167.488 -0.001 0.321 -0.411 0.144 C2 C1 #3 C5 #12 H3 2 1 1 5 0 50.090 0.031 0.321 -0.411 0.144 C2 C1 #3 C5 #12 H4 2 1 1 5 0 -71.618 -0.146 0.321 -0.411 0.144 C2 C3 #5 S1 #1 O2 2 2 18 32 0 -101.288 0.000 0.000 0.000 0.000 C2 C3 #5 S1 #1 O3 2 2 18 32 0 121.336 0.000 0.000 0.000 0.000 C2 N1 #13 C6 #14 C7 2 40 1 1 0 -95.178 0.158 0.000 0.000 0.250 C2 N1 #13 C6 #14 H5 2 40 1 5 0 28.153 0.137 0.000 0.000 0.250 C2 N1 #13 C6 #14 H6 2 40 1 5 0 144.678 0.159 0.000 0.000 0.250 C2 N1 #13 C10 #18 C9 2 40 1 1 0 94.399 0.154 0.000 0.000 0.250 C2 N1 #13 C10 #18 H13 2 40 1 5 0 -145.635 0.153 0.000 0.000 0.250 C2 N1 #13 C10 #18 H14 2 40 1 5 0 -28.769 0.133 0.000 0.000 0.250 C3 C2 #4 C1 #3 C4 2 2 1 1 0 103.463 -0.449 -0.494 0.274 -0.630 C3 C2 #4 C1 #3 C5 2 2 1 1 0 -126.623 -0.534 -0.494 0.274 -0.630 C3 C2 #4 N1 #13 C6 2 2 40 1 0 2.387 0.006 0.000 3.700 0.000 C3 C2 #4 N1 #13 C10 2 2 40 1 0 -154.283 0.697 0.000 3.700 0.000 O2 S1 #1 C3 #5 H1 32 18 2 5 0 80.633 0.000 0.000 0.000 0.000 O3 S1 #1 C3 #5 H1 32 18 2 5 0 -56.743 0.000 0.000 0.000 0.000 C4 C1 #3 C2 #4 N1 1 1 2 40 0 -80.382 0.000 0.000 0.000 0.000 C4 C1 #3 C5 #12 H2 1 1 1 5 0 -61.243 -0.011 0.639 -0.630 0.264 C4 C1 #3 C5 #12 H3 1 1 1 5 0 -178.640 0.000 0.639 -0.630 0.264 C4 C1 #3 C5 #12 H4 1 1 1 5 0 59.652 0.012 0.639 -0.630 0.264 F1 C4 #8 C1 #3 C5 11 1 1 1 0 -176.531 0.012 0.593 0.662 1.120 F2 C4 #8 C1 #3 C5 11 1 1 1 0 -55.541 0.930 0.593 0.662 1.120 F3 C4 #8 C1 #3 C5 11 1 1 1 0 63.654 0.970 0.593 0.662 1.120 C5 C1 #3 C2 #4 N1 1 1 2 40 0 49.532 0.000 0.000 0.000 0.000 N1 C2 #4 C3 #5 H1 40 2 2 5 0 2.937 0.031 0.000 12.000 0.000 N1 C6 #14 C7 #15 C8 40 1 1 1 0 -56.863 0.002 0.000 0.000 0.300 N1 C6 #14 C7 #15 H7 40 1 1 5 0 -178.342 0.001 0.000 0.000 0.300 N1 C6 #14 C7 #15 H8 40 1 1 5 0 63.960 0.003 0.000 0.000 0.300 N1 C10 #18 C9 #17 C8 40 1 1 1 0 57.530 0.001 0.000 0.000 0.300 N1 C10 #18 C9 #17 H11 40 1 1 5 0 -63.313 0.002 0.000 0.000 0.300 N1 C10 #18 C9 #17 H12 40 1 1 5 0 178.974 0.000 0.000 0.000 0.300 C6 N1 #13 C10 #18 C9 1 40 1 1 0 -64.750 0.004 0.000 0.000 0.250 C6 N1 #13 C10 #18 H13 1 40 1 5 0 55.216 0.004 0.000 0.000 0.250 C6 N1 #13 C10 #18 H14 1 40 1 5 0 172.081 0.011 0.000 0.000 0.250 C6 C7 #15 C8 #16 C9 1 1 1 1 0 50.623 0.511 0.103 0.681 0.332 C6 C7 #15 C8 #16 H9 1 1 1 5 0 172.915 0.002 0.639 -0.630 0.264 C6 C7 #15 C8 #16 H10 1 1 1 5 0 -70.056 -0.110 0.639 -0.630 0.264 C7 C6 #14 N1 #13 C10 1 1 40 1 0 64.545 0.004 0.000 0.000 0.250 C7 C8 #16 C9 #17 C10 1 1 1 1 0 -50.938 0.513 0.103 0.681 0.332 C7 C8 #16 C9 #17 H11 1 1 1 5 0 70.214 -0.112 0.639 -0.630 0.264 C7 C8 #16 C9 #17 H12 1 1 1 5 0 -172.521 0.002 0.639 -0.630 0.264 C8 C7 #15 C6 #14 H5 1 1 1 5 0 179.016 0.000 0.639 -0.630 0.264 C8 C7 #15 C6 #14 H6 1 1 1 5 0 62.826 -0.032 0.639 -0.630 0.264 C8 C9 #17 C10 #18 H13 1 1 1 5 0 -62.077 -0.022 0.639 -0.630 0.264 C8 C9 #17 C10 #18 H14 1 1 1 5 0 -177.765 0.000 0.639 -0.630 0.264 C9 C8 #16 C7 #15 H7 1 1 1 5 0 172.228 0.002 0.639 -0.630 0.264 C9 C8 #16 C7 #15 H8 1 1 1 5 0 -70.580 -0.115 0.639 -0.630 0.264 C10 N1 #13 C6 #14 H5 1 40 1 5 0 -172.123 0.010 0.000 0.000 0.250 C10 N1 #13 C6 #14 H6 1 40 1 5 0 -55.598 0.003 0.000 0.000 0.250 C10 C9 #17 C8 #16 H9 1 1 1 5 0 -173.225 0.002 0.639 -0.630 0.264 C10 C9 #17 C8 #16 H10 1 1 1 5 0 69.740 -0.108 0.639 -0.630 0.264 H5 C6 #14 C7 #15 H7 5 1 1 5 0 57.537 -0.767 0.284 -1.386 0.314 H5 C6 #14 C7 #15 H8 5 1 1 5 0 -60.161 -0.830 0.284 -1.386 0.314 H6 C6 #14 C7 #15 H7 5 1 1 5 0 -58.653 -0.795 0.284 -1.386 0.314 H6 C6 #14 C7 #15 H8 5 1 1 5 0 -176.352 -0.002 0.284 -1.386 0.314 H7 C7 #15 C8 #16 H9 5 1 1 5 0 -65.480 -0.940 0.284 -1.386 0.314 H7 C7 #15 C8 #16 H10 5 1 1 5 0 51.549 -0.605 0.284 -1.386 0.314 H8 C7 #15 C8 #16 H9 5 1 1 5 0 51.712 -0.609 0.284 -1.386 0.314 H8 C7 #15 C8 #16 H10 5 1 1 5 0 168.740 -0.024 0.284 -1.386 0.314 H9 C8 #16 C9 #17 H11 5 1 1 5 0 -52.074 -0.620 0.284 -1.386 0.314 H9 C8 #16 C9 #17 H12 5 1 1 5 0 65.192 -0.935 0.284 -1.386 0.314 H10 C8 #16 C9 #17 H11 5 1 1 5 0 -169.108 -0.022 0.284 -1.386 0.314 H10 C8 #16 C9 #17 H12 5 1 1 5 0 -51.843 -0.613 0.284 -1.386 0.314 H11 C9 #17 C10 #18 H13 5 1 1 5 0 177.080 -0.002 0.284 -1.386 0.314 H11 C9 #17 C10 #18 H14 5 1 1 5 0 61.392 -0.858 0.284 -1.386 0.314 H12 C9 #17 C10 #18 H13 5 1 1 5 0 59.367 -0.812 0.284 -1.386 0.314 H12 C9 #17 C10 #18 H14 5 1 1 5 0 -56.321 -0.736 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -4.0636 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 30.238 15.846 50.298 -34.452 10.130 4.261 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #6 C1 #3 3.299 0.045 0.388 -0.344 -20.215 3.795 0.069 O2 #6 C2 #4 3.384 0.081 0.436 -0.355 1.801 3.955 0.064 O3 #7 C1 #3 3.615 -0.062 0.128 -0.190 -18.474 3.795 0.069 O3 #7 C2 #4 3.537 -0.008 0.259 -0.267 1.724 3.955 0.064 C4 #8 S1 #1 3.415 0.137 0.852 -0.715 110.025 3.968 0.135 C4 #8 C3 #5 3.402 0.169 0.599 -0.431 -12.291 4.075 0.067 C4 #8 O2 #6 3.530 -0.050 0.171 -0.221 -61.492 3.795 0.069 F1 #9 S1 #1 3.298 -0.034 0.350 -0.384 -50.603 3.648 0.100 F1 #9 O1 #2 2.912 0.032 0.357 -0.325 13.256 3.331 0.068 F1 #9 C2 #4 2.894 0.558 1.075 -0.517 1.099 3.797 0.045 F1 #9 C3 #5 3.298 0.031 0.254 -0.223 5.633 3.797 0.045 F1 #9 O2 #6 2.916 0.056 0.396 -0.340 24.741 3.374 0.066 F2 #10 O1 #2 3.621 -0.055 0.023 -0.078 10.695 3.331 0.068 F2 #10 C2 #4 3.167 0.116 0.406 -0.290 1.006 3.797 0.045 F2 #10 C3 #5 4.246 -0.032 0.010 -0.043 4.389 3.797 0.045 F3 #11 S1 #1 3.943 -0.083 0.036 -0.120 -42.431 3.648 0.100 F3 #11 O1 #2 2.701 0.317 0.846 -0.529 14.275 3.331 0.068 F3 #11 C2 #4 3.772 -0.045 0.048 -0.093 0.846 3.797 0.045 C5 #12 S1 #1 3.726 -0.108 0.298 -0.406 0.000 3.968 0.135 C5 #12 C3 #5 3.560 0.032 0.353 -0.321 0.000 4.075 0.067 C5 #12 F1 #9 3.746 -0.049 0.031 -0.080 0.000 3.604 0.052 C5 #12 F2 #10 2.923 0.240 0.642 -0.403 0.000 3.604 0.052 C5 #12 F3 #11 2.966 0.180 0.547 -0.367 0.000 3.604 0.052 N1 #13 S1 #1 3.917 -0.138 0.152 -0.290 -78.973 3.945 0.138 N1 #13 O1 #2 3.728 -0.071 0.075 -0.146 25.623 3.742 0.071 N1 #13 C4 #8 3.427 0.029 0.361 -0.332 -61.233 3.914 0.070 N1 #13 F1 #9 3.760 -0.050 0.028 -0.078 24.837 3.568 0.055 N1 #13 F2 #10 3.444 -0.053 0.087 -0.140 27.087 3.568 0.055 N1 #13 C5 #12 3.158 0.357 0.920 -0.563 0.000 3.914 0.070 C6 #14 S1 #1 4.658 -0.077 0.016 -0.094 39.069 3.968 0.135 C6 #14 C1 #3 3.989 -0.067 0.057 -0.125 9.518 3.938 0.068 C6 #14 C3 #5 2.964 1.522 2.565 -1.043 -5.094 4.075 0.067 C6 #14 C5 #12 4.536 -0.043 0.011 -0.054 0.000 3.938 0.068 C7 #15 C2 #4 3.368 0.211 0.670 -0.459 0.000 4.075 0.067 C7 #15 C3 #5 3.652 -0.011 0.261 -0.272 0.000 4.075 0.067 C8 #16 C2 #4 3.986 -0.066 0.088 -0.154 0.000 4.075 0.067 C8 #16 C3 #5 4.640 -0.045 0.012 -0.057 0.000 4.075 0.067 C8 #16 N1 #13 2.899 1.280 2.255 -0.975 0.000 3.914 0.070 C9 #17 C1 #3 4.101 -0.064 0.040 -0.104 0.000 3.938 0.068 C9 #17 C2 #4 3.379 0.196 0.646 -0.449 0.000 4.075 0.067 C9 #17 C3 #5 4.353 -0.058 0.028 -0.086 0.000 4.075 0.067 C9 #17 C4 #8 3.951 -0.068 0.065 -0.133 0.000 3.938 0.068 C9 #17 F1 #9 3.991 -0.039 0.014 -0.053 0.000 3.604 0.052 C9 #17 F2 #10 3.251 -0.015 0.187 -0.202 0.000 3.604 0.052 C9 #17 C6 #14 2.908 1.285 2.249 -0.963 0.000 3.938 0.068 C10 #18 C1 #3 3.195 0.312 0.839 -0.527 11.846 3.938 0.068 C10 #18 C3 #5 3.768 -0.044 0.178 -0.222 -4.021 4.075 0.067 C10 #18 C4 #8 3.502 0.000 0.291 -0.291 35.193 3.938 0.068 C10 #18 F1 #9 3.984 -0.039 0.014 -0.054 -10.330 3.604 0.052 C10 #18 F2 #10 2.938 0.218 0.608 -0.390 -13.948 3.604 0.052 C10 #18 C5 #12 3.431 0.039 0.372 -0.333 0.000 3.938 0.068 C10 #18 C7 #15 2.912 1.265 2.221 -0.956 0.000 3.938 0.068 H1 #19 O1 #2 3.470 -0.033 0.020 -0.053 -4.921 3.325 0.035 H1 #19 C1 #3 3.446 -0.026 0.049 -0.075 4.469 3.599 0.028 H1 #19 O2 #6 3.133 -0.025 0.085 -0.110 -7.628 3.368 0.034 H1 #19 O3 #7 2.964 0.009 0.167 -0.158 -8.056 3.368 0.034 H1 #19 N1 #13 2.823 0.208 0.477 -0.269 -10.898 3.563 0.030 H1 #19 C6 #14 2.781 0.289 0.587 -0.298 6.494 3.599 0.028 H1 #19 C7 #15 3.326 -0.018 0.075 -0.094 0.000 3.599 0.028 H2 #20 S1 #1 4.119 -0.037 0.011 -0.048 0.000 3.643 0.054 H2 #20 O1 #2 2.542 0.423 0.825 -0.402 0.000 3.325 0.035 H2 #20 C2 #4 3.516 -0.017 0.064 -0.081 0.000 3.793 0.025 H2 #20 C4 #8 2.811 0.247 0.526 -0.279 0.000 3.599 0.028 H2 #20 F2 #10 3.272 -0.031 0.012 -0.043 0.000 2.981 0.040 H2 #20 F3 #11 2.691 -0.012 0.144 -0.156 0.000 2.981 0.040 H3 #21 S1 #1 3.771 -0.052 0.035 -0.086 0.000 3.643 0.054 H3 #21 O1 #2 2.627 0.258 0.583 -0.325 0.000 3.325 0.035 H3 #21 C2 #4 2.767 0.543 0.921 -0.378 0.000 3.793 0.025 H3 #21 C3 #5 3.548 -0.019 0.057 -0.076 0.000 3.793 0.025 H3 #21 C4 #8 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H3 #21 N1 #13 3.274 -0.017 0.086 -0.103 0.000 3.563 0.030 H3 #21 C10 #18 3.817 -0.025 0.013 -0.038 0.000 3.599 0.028 H4 #22 O1 #2 3.339 -0.035 0.033 -0.069 0.000 3.325 0.035 H4 #22 C2 #4 2.966 0.212 0.454 -0.242 0.000 3.793 0.025 H4 #22 C4 #8 2.837 0.213 0.475 -0.262 0.000 3.599 0.028 H4 #22 F2 #10 2.677 -0.008 0.153 -0.161 0.000 2.981 0.040 H4 #22 N1 #13 3.075 0.027 0.182 -0.155 0.000 3.563 0.030 H4 #22 C10 #18 2.888 0.158 0.392 -0.234 0.000 3.599 0.028 H5 #23 C2 #4 2.711 0.691 1.122 -0.431 0.000 3.793 0.025 H5 #23 C3 #5 2.663 0.842 1.324 -0.483 0.000 3.793 0.025 H5 #23 C8 #16 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H5 #23 C10 #18 3.391 -0.023 0.060 -0.083 0.000 3.599 0.028 H5 #23 H1 #19 2.188 0.423 0.735 -0.312 0.000 2.970 0.022 H6 #24 C2 #4 3.358 0.003 0.111 -0.109 0.000 3.793 0.025 H6 #24 C3 #5 3.921 -0.024 0.016 -0.040 0.000 3.793 0.025 H6 #24 C8 #16 2.786 0.282 0.577 -0.295 0.000 3.599 0.028 H6 #24 C9 #17 3.257 -0.010 0.098 -0.108 0.000 3.599 0.028 H6 #24 C10 #18 2.621 0.633 1.070 -0.437 0.000 3.599 0.028 H7 #25 N1 #13 3.410 -0.027 0.052 -0.079 0.000 3.563 0.030 H7 #25 C9 #17 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H7 #25 C10 #18 3.882 -0.024 0.010 -0.034 0.000 3.599 0.028 H7 #25 H5 #23 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H7 #25 H6 #24 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H8 #26 C2 #4 3.197 0.049 0.198 -0.149 0.000 3.793 0.025 H8 #26 C3 #5 3.213 0.042 0.187 -0.145 0.000 3.793 0.025 H8 #26 N1 #13 2.734 0.339 0.669 -0.331 0.000 3.563 0.030 H8 #26 C9 #17 2.853 0.194 0.448 -0.253 0.000 3.599 0.028 H8 #26 C10 #18 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028 H8 #26 H1 #19 2.848 -0.020 0.037 -0.057 0.000 2.970 0.022 H8 #26 H5 #23 2.511 0.039 0.168 -0.128 0.000 2.970 0.022 H8 #26 H6 #24 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #27 N1 #13 3.856 -0.025 0.011 -0.035 0.000 3.563 0.030 H9 #27 C6 #14 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H9 #27 C10 #18 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H9 #27 H7 #25 2.532 0.031 0.153 -0.122 0.000 2.970 0.022 H9 #27 H8 #26 2.437 0.079 0.235 -0.156 0.000 2.970 0.022 H10 #28 N1 #13 3.387 -0.026 0.056 -0.083 0.000 3.563 0.030 H10 #28 C6 #14 2.836 0.215 0.478 -0.263 0.000 3.599 0.028 H10 #28 C10 #18 2.834 0.217 0.482 -0.265 0.000 3.599 0.028 H10 #28 H6 #24 2.659 -0.003 0.085 -0.089 0.000 2.970 0.022 H10 #28 H7 #25 2.431 0.084 0.242 -0.158 0.000 2.970 0.022 H10 #28 H8 #26 3.053 -0.021 0.015 -0.036 0.000 2.970 0.022 H11 #29 C1 #3 3.778 -0.026 0.015 -0.041 0.000 3.599 0.028 H11 #29 C2 #4 3.203 0.046 0.194 -0.147 0.000 3.793 0.025 H11 #29 C3 #5 4.043 -0.022 0.011 -0.032 0.000 3.793 0.025 H11 #29 C4 #8 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028 H11 #29 F1 #9 3.105 -0.038 0.024 -0.061 0.000 2.981 0.040 H11 #29 F2 #10 2.781 -0.030 0.096 -0.126 0.000 2.981 0.040 H11 #29 N1 #13 2.720 0.365 0.706 -0.342 0.000 3.563 0.030 H11 #29 C6 #14 3.358 -0.021 0.067 -0.088 0.000 3.599 0.028 H11 #29 C7 #15 2.851 0.197 0.452 -0.255 0.000 3.599 0.028 H11 #29 H8 #26 2.738 -0.013 0.060 -0.073 0.000 2.970 0.022 H11 #29 H9 #27 2.440 0.077 0.232 -0.155 0.000 2.970 0.022 H11 #29 H10 #28 3.053 -0.021 0.015 -0.036 0.000 2.970 0.022 H12 #30 N1 #13 3.402 -0.027 0.053 -0.080 0.000 3.563 0.030 H12 #30 C6 #14 3.882 -0.024 0.011 -0.034 0.000 3.599 0.028 H12 #30 C7 #15 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H12 #30 H9 #27 2.530 0.032 0.154 -0.123 0.000 2.970 0.022 H12 #30 H10 #28 2.433 0.083 0.241 -0.158 0.000 2.970 0.022 H13 #31 C2 #4 3.375 0.000 0.105 -0.105 0.000 3.793 0.025 H13 #31 C6 #14 2.617 0.645 1.086 -0.441 0.000 3.599 0.028 H13 #31 C7 #15 3.251 -0.009 0.100 -0.109 0.000 3.599 0.028 H13 #31 C8 #16 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H13 #31 H6 #24 2.334 0.172 0.378 -0.206 0.000 2.970 0.022 H13 #31 H10 #28 2.649 -0.002 0.089 -0.091 0.000 2.970 0.022 H13 #31 H11 #29 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #31 H12 #30 2.492 0.048 0.183 -0.135 0.000 2.970 0.022 H14 #32 C1 #3 2.818 0.236 0.511 -0.274 0.000 3.599 0.028 H14 #32 C2 #4 2.760 0.558 0.942 -0.384 0.000 3.793 0.025 H14 #32 C4 #8 2.920 0.129 0.347 -0.218 0.000 3.599 0.028 H14 #32 F2 #10 2.155 0.984 1.635 -0.652 0.000 2.981 0.040 H14 #32 C5 #12 2.816 0.240 0.516 -0.276 0.000 3.599 0.028 H14 #32 C6 #14 3.391 -0.023 0.060 -0.083 0.000 3.599 0.028 H14 #32 C8 #16 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H14 #32 H4 #22 2.104 0.670 1.070 -0.400 0.000 2.970 0.022 H14 #32 H11 #29 2.508 0.041 0.170 -0.130 0.000 2.970 0.022 H14 #32 H12 #30 2.477 0.056 0.196 -0.140 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ORELLANINE MONOHYDRATE 3,3',4,4'-TETRAHYDROXY-2,2'-BIPYRIDI 981051417 New Structure Name/Conformational Index: JIWKOP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPOX O1 #2 OXN C1 #3 CB C2 #4 CB O2 #5 OC=C C3 #6 CB O3 #7 OC=C C4 #8 CB C5 #9 CB H1 #10 HOCC H2 #11 HOCC H3 #12 HC H4 #13 HC C1B #14 CB N1B #15 NPOX C2B #16 CB O1B #17 OXN C5B #18 CB O2B #19 OC=C C3B #20 CB C4B #21 CB H4B #22 HC H1B #23 HOCC O3B #24 OC=C H3B #25 HC H2B #26 HOCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 69 O1 #2 32 C1 #3 37 C2 #4 37 O2 #5 6 C3 #6 37 O3 #7 6 C4 #8 37 C5 #9 37 H1 #10 29 H2 #11 29 H3 #12 5 H4 #13 5 C1B #14 37 N1B #15 69 C2B #16 37 O1B #17 32 C5B #18 37 O2B #19 6 C3B #20 37 C4B #21 37 H4B #22 5 H1B #23 29 O3B #24 6 H3B #25 5 H2B #26 29 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 O2 #5 0.000 C3 #6 0.000 O3 #7 0.000 C4 #8 0.000 C5 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 C1B #14 0.000 N1B #15 0.000 C2B #16 0.000 O1B #17 0.000 C5B #18 0.000 O2B #19 0.000 C3B #20 0.000 C4B #21 0.000 H4B #22 0.000 H1B #23 0.000 O3B #24 0.000 H3B #25 0.000 H2B #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.571 O1 #2 -0.750 C1 #3 0.089 C2 #4 0.083 O2 #5 -0.532 C3 #6 0.083 O3 #7 -0.532 C4 #8 -0.150 C5 #9 -0.060 H1 #10 0.450 H2 #11 0.450 H3 #12 0.150 H4 #13 0.150 C1B #14 0.089 N1B #15 0.571 C2B #16 0.083 O1B #17 -0.750 C5B #18 -0.060 O2B #19 -0.532 C3B #20 0.083 C4B #21 -0.150 H4B #22 0.150 H1B #23 0.450 O3B #24 -0.532 H3B #25 0.150 H2B #26 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 13.05417 Bond Stretching 4.13236 Angle Bending 5.43403 Out-of-Plane Bending 0.01780 Stretch-Bend -1.48039 Bond Torsion Rotatable Bonds 8.01688 Ring Bonds 0.11732 Total Torsion 8.13420 Nonbonded vdW Repulsion 70.48871 vdW Attraction -34.26538 Net vdW 36.22332 Electrostatic -39.40716 RMS gradient = 3.86E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 O1 #2 69 32 0 1.279 1.261 0.018 0.130 6.098 N1 #1 C1 #3 69 37 0 1.394 1.352 0.042 0.621 5.396 N1 #1 C5 #9 69 37 0 1.395 1.352 0.043 0.656 5.396 C1 #3 C2 #4 37 37 0 1.400 1.374 0.026 0.249 5.573 C1 #3 C1B #14 37 37 1 1.451 1.436 0.015 0.079 5.178 C2 #4 O2 #5 37 6 0 1.372 1.376 -0.004 0.007 5.614 C2 #4 C3 #6 37 37 0 1.393 1.374 0.019 0.133 5.573 O2 #5 H1 #10 6 29 0 0.979 0.973 0.006 0.018 7.839 C3 #6 O3 #7 37 6 0 1.367 1.376 -0.009 0.033 5.614 C3 #6 C4 #8 37 37 0 1.383 1.374 0.009 0.029 5.573 O3 #7 H2 #11 6 29 0 0.974 0.973 0.001 0.000 7.839 C4 #8 C5 #9 37 37 0 1.393 1.374 0.019 0.144 5.573 C4 #8 H3 #12 37 5 0 1.084 1.084 0.000 0.000 5.306 C5 #9 H4 #13 37 5 0 1.080 1.084 -0.004 0.006 5.306 C1B #14 N1B #15 37 69 0 1.394 1.352 0.042 0.620 5.396 C1B #14 C2B #16 37 37 0 1.400 1.374 0.026 0.250 5.573 N1B #15 O1B #17 69 32 0 1.279 1.261 0.018 0.130 6.098 N1B #15 C5B #18 69 37 0 1.395 1.352 0.043 0.658 5.396 C2B #16 O2B #19 37 6 0 1.372 1.376 -0.004 0.007 5.614 C2B #16 C3B #20 37 37 0 1.393 1.374 0.019 0.132 5.573 C5B #18 C4B #21 37 37 0 1.393 1.374 0.019 0.145 5.573 C5B #18 H4B #22 37 5 0 1.080 1.084 -0.004 0.006 5.306 O2B #19 H1B #23 6 29 0 0.979 0.973 0.006 0.017 7.839 C3B #20 C4B #21 37 37 0 1.383 1.374 0.009 0.030 5.573 C3B #20 O3B #24 37 6 0 1.367 1.376 -0.009 0.033 5.614 C4B #21 H3B #25 37 5 0 1.084 1.084 0.000 0.000 5.306 O3B #24 H2B #26 6 29 0 0.973 0.973 0.000 0.000 7.839 TOTAL BOND STRAIN ENERGY = 4.1324 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #1 C1 32 69 37 0 122.519 121.777 0.742 0.013 1.123 O1 N1 #1 C5 32 69 37 0 118.604 121.777 -3.173 0.253 1.123 C1 N1 #1 C5 37 69 37 0 118.869 116.447 2.422 0.155 1.223 N1 C1 #3 C2 69 37 37 0 119.146 116.778 2.368 0.105 0.872 N1 C1 #3 C1B 69 37 37 1 117.269 116.438 0.831 0.016 1.042 C2 C1 #3 C1B 37 37 37 1 123.564 122.227 1.337 0.034 0.864 C1 C2 #4 O2 37 37 6 0 120.422 116.495 3.927 0.318 0.968 C1 C2 #4 C3 37 37 37 0 120.880 119.977 0.903 0.012 0.669 O2 C2 #4 C3 6 37 37 0 118.697 116.495 2.202 0.101 0.968 C2 O2 #5 H1 37 6 29 0 105.134 105.409 -0.275 0.001 0.726 C2 C3 #6 O3 37 37 6 0 117.575 116.495 1.080 0.025 0.968 C2 C3 #6 C4 37 37 37 0 120.564 119.977 0.587 0.005 0.669 O3 C3 #6 C4 6 37 37 0 121.861 116.495 5.366 0.588 0.968 C3 O3 #7 H2 37 6 29 0 108.876 105.409 3.467 0.187 0.726 C3 C4 #8 C5 37 37 37 0 118.178 119.977 -1.799 0.048 0.669 C3 C4 #8 H3 37 37 5 0 122.199 120.571 1.628 0.032 0.563 C5 C4 #8 H3 37 37 5 0 119.622 120.571 -0.949 0.011 0.563 N1 C5 #9 C4 69 37 37 0 122.361 116.778 5.583 0.573 0.872 N1 C5 #9 H4 69 37 5 0 112.827 111.638 1.189 0.024 0.794 C4 C5 #9 H4 37 37 5 0 124.812 120.571 4.241 0.215 0.563 C1 C1B #14 N1B 37 37 69 1 117.271 116.438 0.833 0.016 1.042 C1 C1B #14 C2B 37 37 37 1 123.563 122.227 1.336 0.033 0.864 N1B C1B #14 C2B 69 37 37 0 119.145 116.778 2.367 0.105 0.872 C1B N1B #15 O1B 37 69 32 0 122.516 121.777 0.739 0.013 1.123 C1B N1B #15 C5B 37 69 37 0 118.874 116.447 2.427 0.155 1.223 O1B N1B #15 C5B 32 69 37 0 118.600 121.777 -3.177 0.254 1.123 C1B C2B #16 O2B 37 37 6 0 120.423 116.495 3.928 0.318 0.968 C1B C2B #16 C3B 37 37 37 0 120.882 119.977 0.905 0.012 0.669 O2B C2B #16 C3B 6 37 37 0 118.694 116.495 2.199 0.101 0.968 N1B C5B #18 C4B 69 37 37 0 122.356 116.778 5.578 0.572 0.872 N1B C5B #18 H4B 69 37 5 0 112.833 111.638 1.195 0.025 0.794 C4B C5B #18 H4B 37 37 5 0 124.811 120.571 4.240 0.215 0.563 C2B O2B #19 H1B 37 6 29 0 105.132 105.409 -0.277 0.001 0.726 C2B C3B #20 C4B 37 37 37 0 120.563 119.977 0.586 0.005 0.669 C2B C3B #20 O3B 37 37 6 0 117.583 116.495 1.088 0.025 0.968 C4B C3B #20 O3B 37 37 6 0 121.854 116.495 5.359 0.587 0.968 C5B C4B #21 C3B 37 37 37 0 118.178 119.977 -1.799 0.048 0.669 C5B C4B #21 H3B 37 37 5 0 119.625 120.571 -0.946 0.011 0.563 C3B C4B #21 H3B 37 37 5 0 122.197 120.571 1.626 0.032 0.563 C3B O3B #24 H2B 37 6 29 0 108.881 105.409 3.472 0.187 0.726 TOTAL ANGLE STRAIN ENERGY = 5.4340 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #1 C1 32 69 37 0 122.519 0.742 0.018 0.033 1.018 C1 N1 #1 O1 37 69 32 0 122.519 0.742 0.042 0.032 0.418 O1 N1 #1 C5 32 69 37 0 118.604 -3.173 0.018 -0.142 1.018 C5 N1 #1 O1 37 69 32 0 118.604 -3.173 0.043 -0.143 0.418 C1 N1 #1 C5 37 69 37 0 118.869 2.422 0.042 -0.043 -0.169 C5 N1 #1 C1 37 69 37 0 118.869 2.422 0.043 -0.044 -0.169 N1 C1 #3 C2 69 37 37 0 119.146 2.368 0.042 -0.138 -0.555 C2 C1 #3 N1 37 37 69 0 119.146 2.368 0.026 -0.037 -0.244 N1 C1 #3 C1B 69 37 37 1 117.269 0.831 0.042 0.026 0.300 C1B C1 #3 N1 37 37 69 1 117.269 0.831 0.015 0.009 0.300 C2 C1 #3 C1B 37 37 37 1 123.564 1.337 0.026 0.026 0.300 C1B C1 #3 C2 37 37 37 1 123.564 1.337 0.015 0.015 0.300 C1 C2 #4 O2 37 37 6 0 120.422 3.927 0.026 0.085 0.339 O2 C2 #4 C1 6 37 37 0 120.422 3.927 -0.004 -0.033 0.830 C1 C2 #4 C3 37 37 37 0 120.880 0.903 0.026 -0.024 -0.411 C3 C2 #4 C1 37 37 37 0 120.880 0.903 0.019 -0.017 -0.411 O2 C2 #4 C3 6 37 37 0 118.697 2.202 -0.004 -0.018 0.830 C3 C2 #4 O2 37 37 6 0 118.697 2.202 0.019 0.035 0.339 C2 O2 #5 H1 37 6 29 0 105.134 -0.275 -0.004 0.001 0.241 H1 O2 #5 C2 29 6 37 0 105.134 -0.275 0.006 -0.001 0.130 C2 C3 #6 O3 37 37 6 0 117.575 1.080 0.019 0.017 0.339 O3 C3 #6 C2 6 37 37 0 117.575 1.080 -0.009 -0.020 0.830 C2 C3 #6 C4 37 37 37 0 120.564 0.587 0.019 -0.011 -0.411 C4 C3 #6 C2 37 37 37 0 120.564 0.587 0.009 -0.005 -0.411 O3 C3 #6 C4 6 37 37 0 121.861 5.366 -0.009 -0.100 0.830 C4 C3 #6 O3 37 37 6 0 121.861 5.366 0.009 0.039 0.339 C3 O3 #7 H2 37 6 29 0 108.876 3.467 -0.009 -0.019 0.241 H2 O3 #7 C3 29 6 37 0 108.876 3.467 0.001 0.001 0.130 C3 C4 #8 C5 37 37 37 0 118.178 -1.799 0.009 0.016 -0.411 C5 C4 #8 C3 37 37 37 0 118.178 -1.799 0.019 0.036 -0.411 C3 C4 #8 H3 37 37 5 0 122.199 1.628 0.009 0.009 0.250 H3 C4 #8 C3 5 37 37 0 122.199 1.628 0.000 0.000 0.279 C5 C4 #8 H3 37 37 5 0 119.622 -0.949 0.019 -0.012 0.250 H3 C4 #8 C5 5 37 37 0 119.622 -0.949 0.000 0.000 0.279 N1 C5 #9 C4 69 37 37 0 122.361 5.583 0.043 -0.334 -0.555 C4 C5 #9 N1 37 37 69 0 122.361 5.583 0.019 -0.066 -0.244 N1 C5 #9 H4 69 37 5 0 112.827 1.189 0.043 0.050 0.391 H4 C5 #9 N1 5 37 69 0 112.827 1.189 -0.004 -0.003 0.273 C4 C5 #9 H4 37 37 5 0 124.812 4.241 0.019 0.052 0.250 H4 C5 #9 C4 5 37 37 0 124.812 4.241 -0.004 -0.011 0.279 C1 C1B #14 N1B 37 37 69 1 117.271 0.833 0.015 0.009 0.300 N1B C1B #14 C1 69 37 37 1 117.271 0.833 0.042 0.026 0.300 C1 C1B #14 C2B 37 37 37 1 123.563 1.336 0.015 0.015 0.300 C2B C1B #14 C1 37 37 37 1 123.563 1.336 0.026 0.026 0.300 N1B C1B #14 C2B 69 37 37 0 119.145 2.367 0.042 -0.137 -0.555 C2B C1B #14 N1B 37 37 69 0 119.145 2.367 0.026 -0.037 -0.244 C1B N1B #15 O1B 37 69 32 0 122.516 0.739 0.042 0.032 0.418 O1B N1B #15 C1B 32 69 37 0 122.516 0.739 0.018 0.033 1.018 C1B N1B #15 C5B 37 69 37 0 118.874 2.427 0.042 -0.043 -0.169 C5B N1B #15 C1B 37 69 37 0 118.874 2.427 0.043 -0.044 -0.169 O1B N1B #15 C5B 32 69 37 0 118.600 -3.177 0.018 -0.143 1.018 C5B N1B #15 O1B 37 69 32 0 118.600 -3.177 0.043 -0.143 0.418 C1B C2B #16 O2B 37 37 6 0 120.423 3.928 0.026 0.086 0.339 O2B C2B #16 C1B 6 37 37 0 120.423 3.928 -0.004 -0.033 0.830 C1B C2B #16 C3B 37 37 37 0 120.882 0.905 0.026 -0.024 -0.411 C3B C2B #16 C1B 37 37 37 0 120.882 0.905 0.019 -0.017 -0.411 O2B C2B #16 C3B 6 37 37 0 118.694 2.199 -0.004 -0.018 0.830 C3B C2B #16 O2B 37 37 6 0 118.694 2.199 0.019 0.035 0.339 N1B C5B #18 C4B 69 37 37 0 122.356 5.578 0.043 -0.334 -0.555 C4B C5B #18 N1B 37 37 69 0 122.356 5.578 0.019 -0.066 -0.244 N1B C5B #18 H4B 69 37 5 0 112.833 1.195 0.043 0.050 0.391 H4B C5B #18 N1B 5 37 69 0 112.833 1.195 -0.004 -0.003 0.273 C4B C5B #18 H4B 37 37 5 0 124.811 4.240 0.019 0.052 0.250 H4B C5B #18 C4B 5 37 37 0 124.811 4.240 -0.004 -0.011 0.279 C2B O2B #19 H1B 37 6 29 0 105.132 -0.277 -0.004 0.001 0.241 H1B O2B #19 C2B 29 6 37 0 105.132 -0.277 0.006 -0.001 0.130 C2B C3B #20 C4B 37 37 37 0 120.563 0.586 0.019 -0.011 -0.411 C4B C3B #20 C2B 37 37 37 0 120.563 0.586 0.009 -0.005 -0.411 C2B C3B #20 O3B 37 37 6 0 117.583 1.088 0.019 0.017 0.339 O3B C3B #20 C2B 6 37 37 0 117.583 1.088 -0.009 -0.020 0.830 C4B C3B #20 O3B 37 37 6 0 121.854 5.359 0.009 0.040 0.339 O3B C3B #20 C4B 6 37 37 0 121.854 5.359 -0.009 -0.101 0.830 C5B C4B #21 C3B 37 37 37 0 118.178 -1.799 0.019 0.036 -0.411 C3B C4B #21 C5B 37 37 37 0 118.178 -1.799 0.009 0.016 -0.411 C5B C4B #21 H3B 37 37 5 0 119.625 -0.946 0.019 -0.012 0.250 H3B C4B #21 C5B 5 37 37 0 119.625 -0.946 0.000 0.000 0.279 C3B C4B #21 H3B 37 37 5 0 122.197 1.626 0.009 0.009 0.250 H3B C4B #21 C3B 5 37 37 0 122.197 1.626 0.000 0.000 0.279 C3B O3B #24 H2B 37 6 29 0 108.881 3.472 -0.009 -0.019 0.241 H2B O3B #24 C3B 29 6 37 0 108.881 3.472 0.000 0.000 0.130 TOTAL STRETCH-BEND STRAIN ENERGY = -1.4804 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C1 C5 #9 32 69 37 37 0.963 0.001 0.067 O1 N1 C5 C1 #3 32 69 37 37 -0.924 0.001 0.067 C1 N1 C5 O1 #2 37 69 37 32 0.927 0.001 0.067 N1 C1 C2 C1B #14 69 37 37 37 1.416 0.002 0.035 N1 C1 C1B C2 #4 69 37 37 37 -1.391 0.001 0.035 C2 C1 C1B N1 #1 37 37 37 69 1.484 0.002 0.035 C1 C2 O2 C3 #6 37 37 6 37 -0.272 0.000 0.048 C1 C2 C3 O2 #5 37 37 37 6 0.273 0.000 0.048 O2 C2 C3 C1 #3 6 37 37 37 -0.267 0.000 0.048 C2 C3 O3 C4 #8 37 37 6 37 -0.116 0.000 0.048 C2 C3 C4 O3 #7 37 37 37 6 0.119 0.000 0.048 O3 C3 C4 C2 #4 6 37 37 37 -0.121 0.000 0.048 C3 C4 C5 H3 #12 37 37 37 5 0.000 0.000 0.015 C3 C4 H3 C5 #9 37 37 5 37 0.059 0.000 0.015 C5 C4 H3 C3 #6 37 37 5 37 0.000 0.000 0.015 N1 C5 C4 H4 #13 69 37 37 5 0.000 0.000 0.016 N1 C5 H4 C4 #8 69 37 5 37 0.000 0.000 0.016 C4 C5 H4 N1 #1 37 37 5 69 0.000 0.000 0.016 C1 C1B N1B C2B #16 37 37 69 37 1.391 0.001 0.035 C1 C1B C2B N1B #15 37 37 37 69 -1.484 0.002 0.035 N1B C1B C2B C1 #3 69 37 37 37 1.416 0.002 0.035 C1B N1B O1B C5B #18 37 69 32 37 -0.969 0.001 0.067 C1B N1B C5B O1B #17 37 69 37 32 0.933 0.001 0.067 O1B N1B C5B C1B #14 32 69 37 37 -0.931 0.001 0.067 C1B C2B O2B C3B #20 37 37 6 37 -0.272 0.000 0.048 C1B C2B C3B O2B #19 37 37 37 6 0.273 0.000 0.048 O2B C2B C3B C1B #14 6 37 37 37 -0.267 0.000 0.048 N1B C5B C4B H4B #22 69 37 37 5 0.000 0.000 0.016 N1B C5B H4B C4B #21 69 37 5 37 0.000 0.000 0.016 C4B C5B H4B N1B #15 37 37 5 69 0.000 0.000 0.016 C2B C3B C4B O3B #24 37 37 37 6 0.126 0.000 0.048 C2B C3B O3B C4B #21 37 37 6 37 -0.123 0.000 0.048 C4B C3B O3B C2B #16 37 37 6 37 0.128 0.000 0.048 C5B C4B C3B H3B #25 37 37 37 5 0.059 0.000 0.015 C5B C4B H3B C3B #20 37 37 5 37 -0.060 0.000 0.015 C3B C4B H3B C5B #18 37 37 5 37 0.062 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0178 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #3 C2 #4 O2 69 37 37 6 0 179.910 0.000 0.000 7.000 0.000 N1 C1 #3 C2 #4 C3 69 37 37 37 0 -0.406 0.000 0.000 7.000 0.000 N1 C1 #3 C1B #14 N1B 69 37 37 69 1 86.146 1.991 0.000 2.000 0.000 N1 C1 #3 C1B #14 C2B 69 37 37 37 1 -92.185 1.997 0.000 2.000 0.000 N1 C5 #9 C4 #8 C3 69 37 37 37 0 -0.153 0.000 0.000 7.000 0.000 N1 C5 #9 C4 #8 H3 69 37 37 5 0 179.911 0.000 0.000 7.000 0.000 O1 N1 #1 C1 #3 C2 32 69 37 37 0 -178.460 0.005 0.000 7.000 0.000 O1 N1 #1 C1 #3 C1B 32 69 37 37 0 3.133 0.021 0.000 7.000 0.000 O1 N1 #1 C5 #9 C4 32 69 37 37 0 178.777 0.003 0.000 7.000 0.000 O1 N1 #1 C5 #9 H4 32 69 37 5 0 -1.186 0.003 0.000 7.000 0.000 C1 N1 #1 C5 #9 C4 37 69 37 37 0 -0.167 0.000 0.000 7.000 0.000 C1 N1 #1 C5 #9 H4 37 69 37 5 0 179.870 0.000 0.000 7.000 0.000 C1 C2 #4 O2 #5 H1 37 37 6 29 0 177.968 0.004 0.000 2.801 0.000 C1 C2 #4 C3 #6 O3 37 37 37 6 0 -179.783 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #6 C4 37 37 37 37 0 0.083 0.000 0.000 7.000 0.000 C1 C1B #14 N1B #15 O1B 37 37 69 32 0 3.136 0.021 0.000 7.000 0.000 C1 C1B #14 N1B #15 C5B 37 37 69 37 0 -177.971 0.009 0.000 7.000 0.000 C1 C1B #14 C2B #16 O2B 37 37 37 6 0 -1.785 0.007 0.000 7.000 0.000 C1 C1B #14 C2B #16 C3B 37 37 37 37 0 177.898 0.009 0.000 7.000 0.000 C2 C1 #3 N1 #1 C5 37 37 69 37 0 0.441 0.000 0.000 7.000 0.000 C2 C1 #3 C1B #14 N1B 37 37 37 69 1 -92.185 1.997 0.000 2.000 0.000 C2 C1 #3 C1B #14 C2B 37 37 37 37 1 89.485 2.000 0.000 2.000 0.000 C2 C3 #6 O3 #7 H2 37 37 6 29 0 177.520 0.005 0.000 2.801 0.000 C2 C3 #6 C4 #8 C5 37 37 37 37 0 0.195 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #8 H3 37 37 37 5 0 -179.872 0.000 0.000 7.000 0.000 O2 C2 #4 C1 #3 C1B 6 37 37 37 0 -1.789 0.007 0.000 7.000 0.000 O2 C2 #4 C3 #6 O3 6 37 37 6 0 -0.094 0.000 0.000 7.000 0.000 O2 C2 #4 C3 #6 C4 6 37 37 37 0 179.772 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #3 C1B 37 37 37 37 0 177.895 0.009 0.000 7.000 0.000 C3 C2 #4 O2 #5 H1 37 37 6 29 0 -1.723 0.003 0.000 2.801 0.000 C3 C4 #8 C5 #9 H4 37 37 37 5 0 179.805 0.000 0.000 7.000 0.000 O3 C3 #6 C4 #8 C5 6 37 37 37 0 -179.946 0.000 0.000 7.000 0.000 O3 C3 #6 C4 #8 H3 6 37 37 5 0 -0.012 0.000 0.000 7.000 0.000 C4 C3 #6 O3 #7 H2 37 37 6 29 0 -2.343 0.005 0.000 2.801 0.000 C5 N1 #1 C1 #3 C1B 37 69 37 37 0 -177.967 0.009 0.000 7.000 0.000 H3 C4 #8 C5 #9 H4 5 37 37 5 0 -0.130 0.000 0.000 7.000 0.000 C1B N1B #15 C5B #18 C4B 37 69 37 37 0 -0.163 0.000 0.000 7.000 0.000 C1B N1B #15 C5B #18 H4B 37 69 37 5 0 179.870 0.000 0.000 7.000 0.000 C1B C2B #16 O2B #19 H1B 37 37 6 29 0 177.969 0.004 0.000 2.801 0.000 C1B C2B #16 C3B #20 C4B 37 37 37 37 0 0.080 0.000 0.000 7.000 0.000 C1B C2B #16 C3B #20 O3B 37 37 37 6 0 -179.777 0.000 0.000 7.000 0.000 N1B C1B #14 C2B #16 O2B 69 37 37 6 0 179.914 0.000 0.000 7.000 0.000 N1B C1B #14 C2B #16 C3B 69 37 37 37 0 -0.403 0.000 0.000 7.000 0.000 N1B C5B #18 C4B #21 C3B 69 37 37 37 0 -0.157 0.000 0.000 7.000 0.000 N1B C5B #18 C4B #21 H3B 69 37 37 5 0 179.912 0.000 0.000 7.000 0.000 C2B C1B #14 N1B #15 O1B 37 37 69 32 0 -178.457 0.005 0.000 7.000 0.000 C2B C1B #14 N1B #15 C5B 37 37 69 37 0 0.437 0.000 0.000 7.000 0.000 C2B C3B #20 C4B #21 C5B 37 37 37 37 0 0.197 0.000 0.000 7.000 0.000 C2B C3B #20 C4B #21 H3B 37 37 37 5 0 -179.873 0.000 0.000 7.000 0.000 C2B C3B #20 O3B #24 H2B 37 37 6 29 0 177.524 0.005 0.000 2.801 0.000 O1B N1B #15 C5B #18 C4B 32 69 37 37 0 178.774 0.003 0.000 7.000 0.000 O1B N1B #15 C5B #18 H4B 32 69 37 5 0 -1.193 0.003 0.000 7.000 0.000 C5B C4B #21 C3B #20 O3B 37 37 37 6 0 -179.952 0.000 0.000 7.000 0.000 O2B C2B #16 C3B #20 C4B 6 37 37 37 0 179.769 0.000 0.000 7.000 0.000 O2B C2B #16 C3B #20 O3B 6 37 37 6 0 -0.088 0.000 0.000 7.000 0.000 C3B C2B #16 O2B #19 H1B 37 37 6 29 0 -1.722 0.003 0.000 2.801 0.000 C3B C4B #21 C5B #18 H4B 37 37 37 5 0 179.806 0.000 0.000 7.000 0.000 C4B C3B #20 O3B #24 H2B 37 37 6 29 0 -2.332 0.005 0.000 2.801 0.000 H4B C5B #18 C4B #21 H3B 5 37 37 5 0 -0.125 0.000 0.000 7.000 0.000 O3B C3B #20 C4B #21 H3B 6 37 37 5 0 -0.022 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.1342 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 4.833 36.223 70.489 -34.265 -39.407 8.017 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #2 3.595 -0.027 0.212 -0.240 -4.228 3.955 0.064 O2 #5 N1 #1 3.668 -0.072 0.084 -0.156 -20.370 3.712 0.072 C3 #6 N1 #1 2.793 2.678 4.122 -1.444 4.127 4.035 0.067 C3 #6 O1 #2 4.070 -0.062 0.044 -0.107 -4.987 3.955 0.064 O3 #7 N1 #1 4.159 -0.052 0.016 -0.068 -23.989 3.712 0.072 O3 #7 C1 #3 3.654 -0.044 0.160 -0.204 -3.205 3.936 0.063 O3 #7 O2 #5 2.684 1.100 2.047 -0.947 25.829 3.558 0.076 C4 #8 O1 #2 3.587 -0.025 0.218 -0.243 7.704 3.955 0.064 C4 #8 C1 #3 2.814 3.705 5.479 -1.774 -1.167 4.193 0.068 C4 #8 O2 #5 3.649 -0.043 0.162 -0.205 5.378 3.936 0.063 C5 #9 C2 #4 2.749 4.639 6.696 -2.057 -0.444 4.193 0.068 C5 #9 O2 #5 4.121 -0.058 0.035 -0.093 2.565 3.936 0.063 C5 #9 O3 #7 3.652 -0.044 0.161 -0.204 2.167 3.936 0.063 H1 #10 C1 #3 3.176 -0.023 0.075 -0.098 3.110 3.403 0.031 H1 #10 C3 #6 2.313 1.508 2.263 -0.756 3.913 3.403 0.031 H1 #10 O3 #7 2.089 0.034 0.146 -0.112 -37.203 2.469 0.019 H1 #10 C4 #8 3.692 -0.026 0.011 -0.037 -5.990 3.403 0.031 H2 #11 C2 #4 3.171 -0.023 0.076 -0.099 2.870 3.403 0.031 H2 #11 C4 #8 2.425 0.908 1.466 -0.559 -6.791 3.403 0.031 H3 #12 N1 #1 3.414 -0.029 0.046 -0.075 6.157 3.526 0.030 H3 #12 C1 #3 3.898 -0.024 0.017 -0.041 1.129 3.793 0.025 H3 #12 C2 #4 3.406 -0.005 0.094 -0.099 0.892 3.793 0.025 H3 #12 O3 #7 2.693 0.168 0.445 -0.277 -7.252 3.325 0.035 H3 #12 H2 #11 2.295 0.076 0.227 -0.151 9.560 2.792 0.021 H4 #13 O1 #2 2.429 0.869 1.438 -0.569 -11.300 3.368 0.034 H4 #13 C1 #3 3.331 0.008 0.123 -0.115 0.989 3.793 0.025 H4 #13 C2 #4 3.825 -0.024 0.022 -0.047 1.061 3.793 0.025 H4 #13 C3 #6 3.395 -0.004 0.098 -0.101 0.895 3.793 0.025 H4 #13 H3 #12 2.547 0.025 0.143 -0.117 2.158 2.970 0.022 C1B #14 O1 #2 2.755 2.404 3.733 -1.330 -5.961 3.955 0.064 C1B #14 O2 #5 2.897 1.241 2.152 -0.911 -4.028 3.936 0.063 C1B #14 C3 #6 3.779 -0.019 0.248 -0.267 0.480 4.193 0.068 C1B #14 C4 #8 4.263 -0.067 0.055 -0.122 -1.034 4.193 0.068 C1B #14 C5 #9 3.710 0.008 0.309 -0.301 -0.359 4.193 0.068 N1B #15 N1 #1 3.210 0.177 0.640 -0.463 24.909 3.840 0.072 N1B #15 O1 #2 3.337 -0.006 0.299 -0.305 -41.990 3.738 0.073 N1B #15 C2 #4 3.347 0.197 0.650 -0.453 3.454 4.035 0.067 N1B #15 O2 #5 3.567 -0.067 0.119 -0.187 -27.914 3.712 0.072 N1B #15 C3 #6 4.565 -0.046 0.013 -0.060 3.390 4.035 0.067 N1B #15 C5 #9 4.454 -0.052 0.019 -0.070 -2.547 4.035 0.067 C2B #16 N1 #1 3.347 0.197 0.650 -0.453 3.454 4.035 0.067 C2B #16 O1 #2 3.443 0.039 0.356 -0.317 -5.882 3.955 0.064 C2B #16 C2 #4 3.418 0.285 0.796 -0.511 0.489 4.193 0.068 C2B #16 O2 #5 3.567 -0.024 0.214 -0.238 -4.033 3.936 0.063 C2B #16 C3 #6 4.681 -0.050 0.016 -0.066 0.478 4.193 0.068 C2B #16 C5 #9 4.618 -0.053 0.019 -0.072 -0.355 4.193 0.068 O1B #17 N1 #1 3.337 -0.006 0.299 -0.305 -41.990 3.738 0.073 O1B #17 O1 #2 3.589 -0.076 0.085 -0.161 51.324 3.620 0.076 O1B #17 C1 #3 2.755 2.404 3.734 -1.330 -5.961 3.955 0.064 O1B #17 C2 #4 3.443 0.039 0.356 -0.317 -5.882 3.955 0.064 O1B #17 O2 #5 3.767 -0.070 0.041 -0.111 34.744 3.590 0.076 O1B #17 C3 #6 4.428 -0.046 0.015 -0.061 -4.588 3.955 0.064 O1B #17 C5 #9 4.334 -0.051 0.020 -0.071 3.437 3.955 0.064 O1B #17 C2B #16 3.595 -0.027 0.212 -0.240 -4.228 3.955 0.064 C5B #18 N1 #1 4.454 -0.052 0.019 -0.070 -2.547 4.035 0.067 C5B #18 O1 #2 4.334 -0.051 0.020 -0.071 3.437 3.955 0.064 C5B #18 C1 #3 3.710 0.008 0.309 -0.301 -0.359 4.193 0.068 C5B #18 C2 #4 4.618 -0.053 0.019 -0.072 -0.355 4.193 0.068 C5B #18 C2B #16 2.749 4.637 6.694 -2.056 -0.444 4.193 0.068 O2B #19 N1 #1 3.567 -0.067 0.119 -0.187 -27.914 3.712 0.072 O2B #19 O1 #2 3.767 -0.070 0.041 -0.111 34.743 3.590 0.076 O2B #19 C1 #3 2.897 1.241 2.152 -0.911 -4.028 3.936 0.063 O2B #19 C2 #4 3.567 -0.024 0.214 -0.238 -4.033 3.936 0.063 O2B #19 O2 #5 3.779 -0.068 0.035 -0.103 24.593 3.558 0.076 O2B #19 N1B #15 3.668 -0.072 0.084 -0.156 -20.370 3.712 0.072 O2B #19 C5B #18 4.121 -0.058 0.035 -0.093 2.565 3.936 0.063 C3B #20 N1 #1 4.565 -0.046 0.013 -0.060 3.390 4.035 0.067 C3B #20 O1 #2 4.429 -0.046 0.015 -0.061 -4.588 3.955 0.064 C3B #20 C1 #3 3.779 -0.019 0.248 -0.267 0.480 4.193 0.068 C3B #20 C2 #4 4.681 -0.050 0.016 -0.066 0.478 4.193 0.068 C3B #20 N1B #15 2.793 2.678 4.121 -1.444 4.126 4.035 0.067 C3B #20 O1B #17 4.070 -0.062 0.044 -0.107 -4.987 3.955 0.064 C4B #21 C1 #3 4.263 -0.067 0.055 -0.122 -1.034 4.193 0.068 C4B #21 C1B #14 2.814 3.704 5.477 -1.773 -1.167 4.193 0.068 C4B #21 O1B #17 3.587 -0.025 0.218 -0.243 7.704 3.955 0.064 C4B #21 O2B #19 3.649 -0.043 0.162 -0.205 5.377 3.936 0.063 H4B #22 C1B #14 3.331 0.008 0.123 -0.114 0.989 3.793 0.025 H4B #22 C2B #16 3.825 -0.024 0.022 -0.047 1.061 3.793 0.025 H4B #22 O1B #17 2.430 0.868 1.438 -0.569 -11.300 3.368 0.034 H4B #22 C3B #20 3.395 -0.004 0.098 -0.101 0.895 3.793 0.025 H1B #23 C1B #14 3.176 -0.023 0.075 -0.098 3.110 3.403 0.031 H1B #23 C3B #20 2.313 1.508 2.264 -0.756 3.913 3.403 0.031 H1B #23 C4B #21 3.692 -0.026 0.011 -0.037 -5.990 3.403 0.031 O3B #24 C1B #14 3.654 -0.044 0.160 -0.204 -3.205 3.936 0.063 O3B #24 N1B #15 4.159 -0.052 0.016 -0.068 -23.989 3.712 0.072 O3B #24 C5B #18 3.652 -0.044 0.160 -0.204 2.167 3.936 0.063 O3B #24 O2B #19 2.684 1.099 2.046 -0.946 25.828 3.558 0.076 O3B #24 H1B #23 2.089 0.034 0.146 -0.112 -37.201 2.469 0.019 H3B #25 C1B #14 3.898 -0.024 0.017 -0.041 1.129 3.793 0.025 H3B #25 N1B #15 3.415 -0.029 0.046 -0.075 6.157 3.526 0.030 H3B #25 C2B #16 3.406 -0.005 0.094 -0.099 0.892 3.793 0.025 H3B #25 H4B #22 2.547 0.025 0.143 -0.117 2.158 2.970 0.022 H3B #25 O3B #24 2.693 0.168 0.446 -0.278 -7.253 3.325 0.035 H2B #26 C2B #16 3.171 -0.023 0.076 -0.099 2.870 3.403 0.031 H2B #26 C4B #21 2.425 0.908 1.467 -0.559 -6.791 3.403 0.031 H2B #26 H3B #25 2.295 0.076 0.227 -0.151 9.560 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (E,E)-4-AMINO-3-CYANO-1-(4-HYDROXYPHENYL)-4-METHOXY-2-AZA-1 981051417 New Structure Name/Conformational Index: JIXBAT RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=N C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 C=C C10 #10 CSP C11 #11 CR N1 #12 N=C N2 #13 NC=C N3 #14 NSP O1 #15 OC=C O2 #16 OC=C H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HOCC H10 #26 HNCC H11 #27 HNCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 3 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 2 C10 #10 4 C11 #11 1 N1 #12 9 N2 #13 40 N3 #14 42 O1 #15 6 O2 #16 6 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 29 H10 #26 28 H11 #27 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N1 #12 0.000 N2 #13 0.000 N3 #14 0.000 O1 #15 0.000 O2 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.236 C2 #2 0.304 C3 #3 0.086 C4 #4 -0.150 C5 #5 -0.150 C6 #6 0.083 C7 #7 -0.150 C8 #8 -0.150 C9 #9 0.177 C10 #10 0.492 C11 #11 0.280 N1 #12 -0.621 N2 #13 -0.900 N3 #14 -0.557 O1 #15 -0.357 O2 #16 -0.532 H1 #17 0.060 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.450 H10 #26 0.400 H11 #27 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 58.99279 Bond Stretching 2.44292 Angle Bending 5.18734 Out-of-Plane Bending -1.27264 Stretch-Bend -0.01186 Bond Torsion Rotatable Bonds 10.00390 Ring Bonds 0.00086 Total Torsion 10.00475 Nonbonded vdW Repulsion 53.74468 vdW Attraction -26.10993 Net vdW 27.63475 Electrostatic 15.00752 RMS gradient = 3.26E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C9 #9 2 2 0 1.356 1.333 0.023 0.336 9.505 C1 #1 C10 #10 2 4 1 1.438 1.415 0.023 0.200 5.657 C1 #1 N1 #12 2 9 1 1.388 1.360 0.028 0.346 6.385 C2 #2 C3 #3 3 37 1 1.477 1.457 0.020 0.125 4.488 C2 #2 N1 #12 3 9 0 1.297 1.290 0.007 0.035 10.077 C2 #2 H1 #17 3 5 0 1.107 1.101 0.006 0.014 4.650 C3 #3 C4 #4 37 37 0 1.398 1.374 0.024 0.225 5.573 C3 #3 C8 #8 37 37 0 1.399 1.374 0.025 0.242 5.573 C4 #4 C5 #5 37 37 0 1.395 1.374 0.021 0.177 5.573 C4 #4 H2 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #5 C6 #6 37 37 0 1.391 1.374 0.017 0.113 5.573 C5 #5 H3 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #6 C7 #7 37 37 0 1.393 1.374 0.019 0.133 5.573 C6 #6 O2 #16 37 6 0 1.363 1.376 -0.013 0.071 5.614 C7 #7 C8 #8 37 37 0 1.398 1.374 0.024 0.212 5.573 C7 #7 H4 #20 37 5 0 1.086 1.084 0.002 0.001 5.306 C8 #8 H5 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #9 N2 #13 2 40 0 1.387 1.370 0.017 0.122 6.110 C9 #9 O1 #15 2 6 0 1.382 1.373 0.009 0.029 5.520 C10 #10 N3 #14 4 42 0 1.162 1.160 0.002 0.006 16.582 C11 #11 O1 #15 1 6 0 1.427 1.418 0.009 0.030 5.047 C11 #11 H6 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #11 H7 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #11 H8 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 N2 #13 H10 #26 40 28 0 1.017 1.018 -0.001 0.000 6.576 N2 #13 H11 #27 40 28 0 1.023 1.018 0.005 0.010 6.576 O2 #16 H9 #25 6 29 0 0.971 0.973 -0.002 0.002 7.839 TOTAL BOND STRAIN ENERGY = 2.4429 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C9 C1 #1 C10 2 2 4 1 120.076 121.053 -0.977 0.019 0.902 C9 C1 #1 N1 2 2 9 1 120.022 123.536 -3.514 0.266 0.960 C10 C1 #1 N1 4 2 9 2 119.853 120.845 -0.992 0.021 0.973 C3 C2 #2 N1 37 3 9 1 121.830 119.569 2.261 0.110 0.997 C3 C2 #2 H1 37 3 5 1 116.200 116.400 -0.200 0.000 0.564 N1 C2 #2 H1 9 3 5 0 121.969 119.491 2.478 0.082 0.623 C2 C3 #3 C4 3 37 37 1 120.897 114.475 6.422 0.689 0.798 C2 C3 #3 C8 3 37 37 1 118.785 114.475 4.310 0.315 0.798 C4 C3 #3 C8 37 37 37 0 120.317 119.977 0.340 0.002 0.669 C3 C4 #4 C5 37 37 37 0 119.694 119.977 -0.283 0.001 0.669 C3 C4 #4 H2 37 37 5 0 120.749 120.571 0.178 0.000 0.563 C5 C4 #4 H2 37 37 5 0 119.557 120.571 -1.014 0.013 0.563 C4 C5 #5 C6 37 37 37 0 119.735 119.977 -0.242 0.001 0.669 C4 C5 #5 H3 37 37 5 0 120.219 120.571 -0.352 0.002 0.563 C6 C5 #5 H3 37 37 5 0 120.045 120.571 -0.526 0.003 0.563 C5 C6 #6 C7 37 37 37 0 120.978 119.977 1.001 0.015 0.669 C5 C6 #6 O2 37 37 6 0 117.640 116.495 1.145 0.028 0.968 C7 C6 #6 O2 37 37 6 0 121.381 116.495 4.886 0.489 0.968 C6 C7 #7 C8 37 37 37 0 119.452 119.977 -0.525 0.004 0.669 C6 C7 #7 H4 37 37 5 0 121.168 120.571 0.597 0.004 0.563 C8 C7 #7 H4 37 37 5 0 119.380 120.571 -1.191 0.018 0.563 C3 C8 #8 C7 37 37 37 0 119.823 119.977 -0.154 0.000 0.669 C3 C8 #8 H5 37 37 5 0 120.897 120.571 0.326 0.001 0.563 C7 C8 #8 H5 37 37 5 0 119.280 120.571 -1.291 0.021 0.563 C1 C9 #9 N2 2 2 40 0 123.199 126.830 -3.631 0.229 0.773 C1 C9 #9 O1 2 2 6 0 120.707 121.267 -0.560 0.008 1.117 N2 C9 #9 O1 40 2 6 0 115.970 119.073 -3.103 0.267 1.239 C1 C10 #10 N3 2 4 42 1 177.558 180.000 -2.442 0.062 0.474 O1 C11 #11 H6 6 1 5 0 111.063 108.577 2.486 0.104 0.781 O1 C11 #11 H7 6 1 5 0 111.200 108.577 2.623 0.116 0.781 O1 C11 #11 H8 6 1 5 0 107.839 108.577 -0.738 0.009 0.781 H6 C11 #11 H7 5 1 5 0 110.524 108.836 1.688 0.032 0.516 H6 C11 #11 H8 5 1 5 0 107.944 108.836 -0.892 0.009 0.516 H7 C11 #11 H8 5 1 5 0 108.128 108.836 -0.708 0.006 0.516 C1 N1 #12 C2 2 9 3 1 114.490 109.856 4.634 0.566 1.242 C9 N2 #13 H10 2 40 28 0 109.978 111.053 -1.075 0.020 0.767 C9 N2 #13 H11 2 40 28 0 109.341 111.053 -1.712 0.050 0.767 H10 N2 #13 H11 28 40 28 0 111.073 109.160 1.913 0.044 0.560 C9 O1 #15 C11 2 6 1 0 111.884 103.614 8.270 1.366 0.967 C6 O2 #16 H9 37 6 29 0 108.949 105.409 3.540 0.195 0.726 TOTAL ANGLE STRAIN ENERGY = 5.1873 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C9 C1 #1 C10 2 2 4 2 120.076 -0.977 0.023 -0.017 0.300 C10 C1 #1 C9 4 2 2 2 120.076 -0.977 0.023 -0.017 0.300 C9 C1 #1 N1 2 2 9 2 120.022 -3.514 0.023 -0.060 0.300 N1 C1 #1 C9 9 2 2 2 120.022 -3.514 0.028 -0.075 0.300 C10 C1 #1 N1 4 2 9 3 119.853 -0.992 0.023 -0.017 0.300 N1 C1 #1 C10 9 2 4 3 119.853 -0.992 0.028 -0.021 0.300 C3 C2 #2 N1 37 3 9 2 121.830 2.261 0.020 0.034 0.300 N1 C2 #2 C3 9 3 37 2 121.830 2.261 0.007 0.012 0.300 C3 C2 #2 H1 37 3 5 2 116.200 -0.200 0.020 -0.003 0.300 H1 C2 #2 C3 5 3 37 2 116.200 -0.200 0.006 0.000 0.100 N1 C2 #2 H1 9 3 5 0 121.969 2.478 0.007 0.029 0.669 H1 C2 #2 N1 5 3 9 0 121.969 2.478 0.006 0.001 0.037 C2 C3 #3 C4 3 37 37 1 120.897 6.422 0.020 0.058 0.179 C4 C3 #3 C2 37 37 3 1 120.897 6.422 0.024 0.085 0.217 C2 C3 #3 C8 3 37 37 1 118.785 4.310 0.020 0.039 0.179 C8 C3 #3 C2 37 37 3 1 118.785 4.310 0.025 0.059 0.217 C4 C3 #3 C8 37 37 37 0 120.317 0.340 0.024 -0.009 -0.411 C8 C3 #3 C4 37 37 37 0 120.317 0.340 0.025 -0.009 -0.411 C3 C4 #4 C5 37 37 37 0 119.694 -0.283 0.024 0.007 -0.411 C5 C4 #4 C3 37 37 37 0 119.694 -0.283 0.021 0.006 -0.411 C3 C4 #4 H2 37 37 5 0 120.749 0.178 0.024 0.003 0.250 H2 C4 #4 C3 5 37 37 0 120.749 0.178 0.003 0.000 0.279 C5 C4 #4 H2 37 37 5 0 119.557 -1.014 0.021 -0.014 0.250 H2 C4 #4 C5 5 37 37 0 119.557 -1.014 0.003 -0.002 0.279 C4 C5 #5 C6 37 37 37 0 119.735 -0.242 0.021 0.005 -0.411 C6 C5 #5 C4 37 37 37 0 119.735 -0.242 0.017 0.004 -0.411 C4 C5 #5 H3 37 37 5 0 120.219 -0.352 0.021 -0.005 0.250 H3 C5 #5 C4 5 37 37 0 120.219 -0.352 0.003 -0.001 0.279 C6 C5 #5 H3 37 37 5 0 120.045 -0.526 0.017 -0.006 0.250 H3 C5 #5 C6 5 37 37 0 120.045 -0.526 0.003 -0.001 0.279 C5 C6 #6 C7 37 37 37 0 120.978 1.001 0.017 -0.018 -0.411 C7 C6 #6 C5 37 37 37 0 120.978 1.001 0.019 -0.019 -0.411 C5 C6 #6 O2 37 37 6 0 117.640 1.145 0.017 0.017 0.339 O2 C6 #6 C5 6 37 37 0 117.640 1.145 -0.013 -0.031 0.830 C7 C6 #6 O2 37 37 6 0 121.381 4.886 0.019 0.077 0.339 O2 C6 #6 C7 6 37 37 0 121.381 4.886 -0.013 -0.133 0.830 C6 C7 #7 C8 37 37 37 0 119.452 -0.525 0.019 0.010 -0.411 C8 C7 #7 C6 37 37 37 0 119.452 -0.525 0.024 0.013 -0.411 C6 C7 #7 H4 37 37 5 0 121.168 0.597 0.019 0.007 0.250 H4 C7 #7 C6 5 37 37 0 121.168 0.597 0.002 0.001 0.279 C8 C7 #7 H4 37 37 5 0 119.380 -1.191 0.024 -0.018 0.250 H4 C7 #7 C8 5 37 37 0 119.380 -1.191 0.002 -0.001 0.279 C3 C8 #8 C7 37 37 37 0 119.823 -0.154 0.025 0.004 -0.411 C7 C8 #8 C3 37 37 37 0 119.823 -0.154 0.024 0.004 -0.411 C3 C8 #8 H5 37 37 5 0 120.897 0.326 0.025 0.005 0.250 H5 C8 #8 C3 5 37 37 0 120.897 0.326 0.003 0.001 0.279 C7 C8 #8 H5 37 37 5 0 119.280 -1.291 0.024 -0.019 0.250 H5 C8 #8 C7 5 37 37 0 119.280 -1.291 0.003 -0.003 0.279 C1 C9 #9 N2 2 2 40 0 123.199 -3.631 0.023 -0.060 0.289 N2 C9 #9 C1 40 2 2 0 123.199 -3.631 0.017 -0.060 0.390 C1 C9 #9 O1 2 2 6 0 120.707 -0.560 0.023 -0.004 0.118 O1 C9 #9 C1 6 2 2 0 120.707 -0.560 0.009 -0.007 0.576 N2 C9 #9 O1 40 2 6 0 115.970 -3.103 0.017 -0.040 0.300 O1 C9 #9 N2 6 2 40 0 115.970 -3.103 0.009 -0.020 0.300 O1 C11 #11 H6 6 1 5 0 111.063 2.486 0.009 0.025 0.436 H6 C11 #11 O1 5 1 6 0 111.063 2.486 0.002 0.000 0.013 O1 C11 #11 H7 6 1 5 0 111.200 2.623 0.009 0.026 0.436 H7 C11 #11 O1 5 1 6 0 111.200 2.623 0.003 0.000 0.013 O1 C11 #11 H8 6 1 5 0 107.839 -0.738 0.009 -0.007 0.436 H8 C11 #11 O1 5 1 6 0 107.839 -0.738 0.001 0.000 0.013 H6 C11 #11 H7 5 1 5 0 110.524 1.688 0.002 0.001 0.115 H7 C11 #11 H6 5 1 5 0 110.524 1.688 0.003 0.001 0.115 H6 C11 #11 H8 5 1 5 0 107.944 -0.892 0.002 0.000 0.115 H8 C11 #11 H6 5 1 5 0 107.944 -0.892 0.001 0.000 0.115 H7 C11 #11 H8 5 1 5 0 108.128 -0.708 0.003 -0.001 0.115 H8 C11 #11 H7 5 1 5 0 108.128 -0.708 0.001 0.000 0.115 C1 N1 #12 C2 2 9 3 1 114.490 4.634 0.028 0.098 0.300 C2 N1 #12 C1 3 9 2 1 114.490 4.634 0.007 0.024 0.300 C9 N2 #13 H10 2 40 28 0 109.978 -1.075 0.017 -0.016 0.342 H10 N2 #13 C9 28 40 2 0 109.978 -1.075 -0.001 0.000 0.156 C9 N2 #13 H11 2 40 28 0 109.341 -1.712 0.017 -0.025 0.342 H11 N2 #13 C9 28 40 2 0 109.341 -1.712 0.005 -0.003 0.156 H10 N2 #13 H11 28 40 28 0 111.073 1.913 -0.001 0.000 0.094 H11 N2 #13 H10 28 40 28 0 111.073 1.913 0.005 0.002 0.094 C9 O1 #15 C11 2 6 1 0 111.884 8.270 0.009 0.067 0.375 C11 O1 #15 C9 1 6 2 0 111.884 8.270 0.009 0.030 0.157 C6 O2 #16 H9 37 6 29 0 108.949 3.540 -0.013 -0.028 0.241 H9 O2 #16 C6 29 6 37 0 108.949 3.540 -0.002 -0.002 0.130 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0119 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C9 C1 C10 N1 #12 2 2 4 9 -2.196 0.002 0.020 C9 C1 N1 C10 #10 2 2 9 4 2.195 0.002 0.020 C10 C1 N1 C9 #9 4 2 9 2 -2.191 0.002 0.020 C3 C2 N1 H1 #17 37 3 9 5 0.342 0.000 0.081 C3 C2 H1 N1 #12 37 3 5 9 -0.324 0.000 0.081 N1 C2 H1 C3 #3 9 3 5 37 0.343 0.000 0.081 C2 C3 C4 C8 #8 3 37 37 37 0.000 0.000 0.027 C2 C3 C8 C4 #4 3 37 37 37 0.000 0.000 0.027 C4 C3 C8 C2 #2 37 37 37 3 0.000 0.000 0.027 C3 C4 C5 H2 #18 37 37 37 5 -0.179 0.000 0.015 C3 C4 H2 C5 #5 37 37 5 37 0.181 0.000 0.015 C5 C4 H2 C3 #3 37 37 5 37 -0.179 0.000 0.015 C4 C5 C6 H3 #19 37 37 37 5 -0.125 0.000 0.015 C4 C5 H3 C6 #6 37 37 5 37 0.126 0.000 0.015 C6 C5 H3 C4 #4 37 37 5 37 -0.125 0.000 0.015 C5 C6 C7 O2 #16 37 37 37 6 0.000 0.000 0.048 C5 C6 O2 C7 #7 37 37 6 37 0.000 0.000 0.048 C7 C6 O2 C5 #5 37 37 6 37 0.000 0.000 0.048 C6 C7 C8 H4 #20 37 37 37 5 0.000 0.000 0.015 C6 C7 H4 C8 #8 37 37 5 37 0.000 0.000 0.015 C8 C7 H4 C6 #6 37 37 5 37 0.000 0.000 0.015 C3 C8 C7 H5 #21 37 37 37 5 0.000 0.000 0.015 C3 C8 H5 C7 #7 37 37 5 37 0.000 0.000 0.015 C7 C8 H5 C3 #3 37 37 5 37 0.000 0.000 0.015 C1 C9 N2 O1 #15 2 2 40 6 -3.627 0.006 0.020 C1 C9 O1 N2 #13 2 2 6 40 3.530 0.005 0.020 N2 C9 O1 C1 #1 40 2 6 2 -3.376 0.005 0.020 C9 N2 H10 H11 #27 2 40 28 28 52.971 -0.431 -0.007 C9 N2 H11 H10 #26 2 40 28 28 -52.671 -0.426 -0.007 H10 N2 H11 C9 #9 28 40 28 2 53.520 -0.440 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.2726 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C9 #9 N2 #13 H10 2 2 40 28 0 137.177 1.306 0.000 3.756 -0.530 C1 C9 #9 N2 #13 H11 2 2 40 28 0 14.964 -0.202 0.000 3.756 -0.530 C1 C9 #9 O1 #15 C11 2 2 6 1 0 123.172 1.280 -1.953 3.953 -1.055 C1 N1 #12 C2 #2 C3 2 9 3 37 0 179.714 0.000 0.000 16.000 0.000 C1 N1 #12 C2 #2 H1 2 9 3 5 0 -0.689 0.002 0.000 16.000 0.000 C2 C3 #3 C4 #4 C5 3 37 37 37 0 179.897 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H2 3 37 37 5 0 -0.312 0.000 0.000 7.000 0.000 C2 C3 #3 C8 #8 C7 3 37 37 37 0 -179.921 0.000 0.000 7.000 0.000 C2 C3 #3 C8 #8 H5 3 37 37 5 0 0.112 0.000 0.000 7.000 0.000 C2 N1 #12 C1 #1 C9 3 9 2 2 1 109.206 1.605 0.000 1.800 0.000 C2 N1 #12 C1 #1 C10 3 9 2 4 1 -73.325 1.652 0.000 1.800 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.061 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H3 37 37 37 5 0 179.916 0.000 0.000 7.000 0.000 C3 C8 #8 C7 #7 C6 37 37 37 37 0 -0.014 0.000 0.000 7.000 0.000 C3 C8 #8 C7 #7 H4 37 37 37 5 0 -179.988 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 N1 37 37 3 9 1 -1.091 0.001 0.000 2.500 0.000 C4 C3 #3 C2 #2 H1 37 37 3 5 1 179.291 0.000 0.000 2.500 0.000 C4 C3 #3 C8 #8 C7 37 37 37 37 0 0.083 0.000 0.000 7.000 0.000 C4 C3 #3 C8 #8 H5 37 37 37 5 0 -179.885 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 C7 37 37 37 37 0 0.008 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 O2 37 37 37 6 0 179.983 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 C8 37 37 37 37 0 -0.106 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.031 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H4 37 37 37 5 0 179.942 0.000 0.000 7.000 0.000 C5 C6 #6 O2 #16 H9 37 37 6 29 0 -179.138 0.001 0.000 2.801 0.000 C6 C5 #5 C4 #4 H2 37 37 37 5 0 -179.733 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H5 37 37 37 5 0 179.955 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 H3 37 37 37 5 0 -179.848 0.000 0.000 7.000 0.000 C7 C6 #6 O2 #16 H9 37 37 6 29 0 0.837 0.001 0.000 2.801 0.000 C8 C3 #3 C2 #2 N1 37 37 3 9 1 178.912 0.001 0.000 2.500 0.000 C8 C3 #3 C2 #2 H1 37 37 3 5 1 -0.706 0.000 0.000 2.500 0.000 C8 C3 #3 C4 #4 H2 37 37 37 5 0 179.685 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 O2 37 37 37 6 0 179.994 0.000 0.000 7.000 0.000 C9 O1 #15 C11 #11 H6 2 6 1 5 0 71.334 0.026 0.000 0.000 0.306 C9 O1 #15 C11 #11 H7 2 6 1 5 0 -52.195 0.013 0.000 0.000 0.306 C9 O1 #15 C11 #11 H8 2 6 1 5 0 -170.581 0.018 0.000 0.000 0.306 C10 C1 #1 C9 #9 N2 4 2 2 40 0 -177.347 0.026 0.000 12.000 0.000 C10 C1 #1 C9 #9 O1 4 2 2 6 0 -1.567 0.009 0.000 12.000 0.000 C11 O1 #15 C9 #9 N2 1 6 2 40 0 -60.756 2.360 0.000 3.100 0.000 N1 C1 #1 C9 #9 N2 9 2 2 40 0 0.116 0.000 0.000 12.000 0.000 N1 C1 #1 C9 #9 O1 9 2 2 6 0 175.897 0.061 0.000 12.000 0.000 O1 C9 #9 N2 #13 H10 6 2 40 28 0 -38.788 1.452 0.000 3.700 0.000 O1 C9 #9 N2 #13 H11 6 2 40 28 0 -161.000 0.392 0.000 3.700 0.000 O2 C6 #6 C5 #5 H3 6 37 37 5 0 0.127 0.000 0.000 7.000 0.000 O2 C6 #6 C7 #7 H4 6 37 37 5 0 -0.032 0.000 0.000 7.000 0.000 H2 C4 #4 C5 #5 H3 5 37 37 5 0 0.122 0.000 0.000 7.000 0.000 H4 C7 #7 C8 #8 H5 5 37 37 5 0 -0.020 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 10.0048 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 52.646 27.635 53.745 -26.110 15.008 10.004 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #3 C1 #1 3.657 0.037 0.368 -0.331 1.367 4.193 0.068 C4 #4 C1 #1 4.265 -0.067 0.055 -0.121 -2.724 4.193 0.068 C5 #5 C2 #2 3.776 -0.042 0.185 -0.227 -2.966 4.095 0.067 C6 #6 C2 #2 4.255 -0.063 0.041 -0.104 1.933 4.095 0.067 C6 #6 C3 #3 2.778 4.195 6.119 -1.923 0.626 4.193 0.068 C7 #7 C2 #2 3.762 -0.039 0.194 -0.233 -2.977 4.095 0.067 C7 #7 C4 #4 2.800 3.888 5.718 -1.830 1.966 4.193 0.068 C8 #8 C1 #1 4.729 -0.047 0.014 -0.062 -2.460 4.193 0.068 C8 #8 C5 #5 2.796 3.946 5.793 -1.848 1.969 4.193 0.068 C9 #9 C2 #2 3.235 0.491 1.109 -0.618 4.070 4.095 0.067 C9 #9 C3 #3 4.570 -0.055 0.022 -0.077 1.095 4.193 0.068 C10 #10 C2 #2 3.013 1.248 2.193 -0.945 12.154 4.073 0.067 C10 #10 C3 #3 4.393 -0.062 0.035 -0.097 3.171 4.174 0.068 C11 #11 C1 #1 3.405 0.165 0.593 -0.428 4.764 4.075 0.067 C11 #11 C10 #10 3.830 -0.057 0.136 -0.193 11.792 4.053 0.067 N1 #12 C4 #4 2.881 1.781 2.916 -1.135 7.916 4.015 0.066 N1 #12 C5 #5 4.275 -0.058 0.029 -0.088 7.152 4.015 0.066 N1 #12 C8 #8 3.668 -0.034 0.206 -0.239 6.239 4.015 0.066 N2 #13 C2 #2 3.606 -0.038 0.210 -0.247 -24.831 3.938 0.070 N2 #13 C3 #3 4.665 -0.043 0.011 -0.054 -5.464 4.055 0.068 N2 #13 C10 #10 3.717 -0.043 0.190 -0.232 -29.278 4.032 0.068 N2 #13 C11 #11 2.837 1.664 2.782 -1.119 -21.737 3.914 0.070 N2 #13 N1 #12 2.810 1.534 2.620 -1.086 48.671 3.841 0.072 N3 #14 C2 #2 3.887 -0.069 0.082 -0.152 -14.274 3.938 0.070 N3 #14 C9 #9 3.494 0.067 0.425 -0.358 -6.919 4.055 0.068 N3 #14 C11 #11 4.507 -0.044 0.011 -0.055 -11.366 3.914 0.070 N3 #14 N1 #12 3.493 -0.031 0.236 -0.267 24.321 3.841 0.072 O1 #15 C10 #10 2.782 1.871 3.015 -1.144 -15.434 3.909 0.064 O1 #15 N1 #12 3.647 -0.073 0.082 -0.155 14.924 3.682 0.073 O1 #15 N3 #14 3.551 -0.062 0.138 -0.201 18.327 3.742 0.071 O2 #16 C3 #3 4.141 -0.057 0.033 -0.090 -3.637 3.936 0.063 O2 #16 C4 #4 3.637 -0.041 0.169 -0.210 5.396 3.936 0.063 O2 #16 C8 #8 3.667 -0.046 0.153 -0.199 5.352 3.936 0.063 H1 #17 C1 #1 2.480 1.722 2.480 -0.758 1.394 3.793 0.025 H1 #17 C4 #4 3.466 -0.013 0.076 -0.088 -0.637 3.793 0.025 H1 #17 C7 #7 4.045 -0.022 0.011 -0.032 -0.730 3.793 0.025 H1 #17 C8 #8 2.650 0.887 1.385 -0.498 -0.830 3.793 0.025 H1 #17 C9 #9 3.372 0.000 0.106 -0.106 1.029 3.793 0.025 H1 #17 C10 #10 2.936 0.223 0.474 -0.251 3.284 3.763 0.025 H1 #17 N3 #14 3.659 -0.029 0.021 -0.050 -2.992 3.563 0.030 H2 #18 C1 #1 3.937 -0.023 0.015 -0.038 2.948 3.793 0.025 H2 #18 C2 #2 2.733 0.411 0.758 -0.347 4.078 3.633 0.027 H2 #18 C6 #6 3.393 -0.003 0.098 -0.102 0.895 3.793 0.025 H2 #18 C7 #7 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H2 #18 C8 #8 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H2 #18 N1 #12 2.588 0.560 0.991 -0.431 -11.727 3.489 0.031 H3 #19 C3 #3 3.403 -0.005 0.095 -0.100 0.933 3.793 0.025 H3 #19 C7 #7 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #19 C8 #8 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H3 #19 O2 #16 2.581 0.339 0.703 -0.364 -7.560 3.325 0.035 H3 #19 H2 #18 2.479 0.055 0.195 -0.140 2.216 2.970 0.022 H4 #20 C3 #3 3.400 -0.004 0.096 -0.100 0.933 3.793 0.025 H4 #20 C4 #4 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H4 #20 C5 #5 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H4 #20 O2 #16 2.674 0.191 0.481 -0.290 -7.302 3.325 0.035 H5 #21 C2 #2 2.693 0.498 0.879 -0.381 4.138 3.633 0.027 H5 #21 C4 #4 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H5 #21 C5 #5 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H5 #21 C6 #6 3.391 -0.003 0.099 -0.102 0.896 3.793 0.025 H5 #21 H1 #17 2.397 0.110 0.284 -0.174 1.222 2.970 0.022 H5 #21 H4 #20 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H6 #22 C1 #1 3.972 -0.023 0.014 -0.036 0.000 3.793 0.025 H6 #22 C9 #9 2.703 0.714 1.153 -0.439 0.000 3.793 0.025 H6 #22 N2 #13 2.655 0.504 0.903 -0.399 0.000 3.563 0.030 H7 #23 C1 #1 3.364 0.002 0.109 -0.107 0.000 3.793 0.025 H7 #23 C9 #9 2.559 1.273 1.894 -0.621 0.000 3.793 0.025 H7 #23 C10 #10 3.751 -0.025 0.026 -0.051 0.000 3.763 0.025 H7 #23 N2 #13 3.112 0.015 0.159 -0.144 0.000 3.563 0.030 H8 #24 C9 #9 3.248 0.030 0.165 -0.135 0.000 3.793 0.025 H8 #24 N2 #13 3.867 -0.024 0.010 -0.035 0.000 3.563 0.030 H9 #25 C5 #5 3.166 -0.023 0.078 -0.100 -5.227 3.403 0.031 H9 #25 C7 #7 2.419 0.937 1.505 -0.569 -6.810 3.403 0.031 H9 #25 H4 #20 2.268 0.095 0.258 -0.163 9.670 2.792 0.021 H10 #26 C1 #1 3.150 -0.021 0.083 -0.104 7.346 3.403 0.031 H10 #26 C11 #11 2.937 -0.006 0.129 -0.135 12.452 3.276 0.033 H10 #26 O1 #15 2.465 -0.019 0.019 -0.038 -14.126 2.469 0.019 H10 #26 H6 #22 2.519 -0.006 0.076 -0.083 0.000 2.792 0.021 H11 #27 C1 #1 2.489 0.671 1.145 -0.474 9.261 3.403 0.031 H11 #27 C2 #2 3.171 -0.031 0.054 -0.085 12.528 3.299 0.033 H11 #27 N1 #12 2.353 -0.010 0.051 -0.061 -34.329 2.561 0.018 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,5,6,7-TETRAFLUORO-8-METHOXY-2H-CYCLOHEPTA(B)FURAN-2-ONE 981051418 New Structure Name/Conformational Index: JIYJAC RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=O O2 #2 O=CO O3 #3 OC=C F1 #4 F F2 #5 F F3 #6 F F4 #7 F C1 #8 C=C C2 #9 C=C C3 #10 C=C C4 #11 C=C C5 #12 C=C C6 #13 C=C C7 #14 C=C C8 #15 C=C C9 #16 COO C10 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 7 O3 #3 6 F1 #4 11 F2 #5 11 F3 #6 11 F4 #7 11 C1 #8 2 C2 #9 2 C3 #10 2 C4 #11 2 C5 #12 2 C6 #13 2 C7 #14 2 C8 #15 2 C9 #16 3 C10 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 F1 #4 0.000 F2 #5 0.000 F3 #6 0.000 F4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.227 O2 #2 -0.570 O3 #3 -0.357 F1 #4 -0.149 F2 #5 -0.149 F3 #6 -0.149 F4 #7 -0.149 C1 #8 0.000 C2 #9 0.077 C3 #10 0.077 C4 #11 0.149 C5 #12 0.149 C6 #13 0.149 C7 #14 0.149 C8 #15 -0.136 C9 #16 0.706 C10 #17 0.280 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 32.58202 Bond Stretching 0.92889 Angle Bending 13.79789 Out-of-Plane Bending 0.02648 Stretch-Bend 0.18583 Bond Torsion Rotatable Bonds 5.96718 Ring Bonds 3.86337 Total Torsion 9.83054 Nonbonded vdW Repulsion 33.48839 vdW Attraction -20.34692 Net vdW 13.14148 Electrostatic -5.32909 RMS gradient = 4.30E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #9 6 2 0 1.396 1.373 0.023 0.195 5.520 O1 #1 C9 #16 6 3 0 1.364 1.355 0.009 0.030 5.801 O2 #2 C9 #16 7 3 0 1.219 1.222 -0.003 0.011 12.950 O3 #3 C3 #10 6 2 0 1.391 1.373 0.018 0.120 5.520 O3 #3 C10 #17 6 1 0 1.428 1.418 0.010 0.038 5.047 F1 #4 C7 #14 11 2 0 1.355 1.350 0.005 0.013 6.283 F2 #5 C6 #13 11 2 0 1.356 1.350 0.006 0.014 6.283 F3 #6 C5 #12 11 2 0 1.357 1.350 0.007 0.020 6.283 F4 #7 C4 #11 11 2 0 1.358 1.350 0.008 0.027 6.283 C1 #8 C2 #9 2 2 1 1.432 1.430 0.002 0.001 5.310 C1 #8 C7 #14 2 2 1 1.439 1.430 0.009 0.033 5.310 C1 #8 C8 #15 2 2 0 1.332 1.333 -0.001 0.001 9.505 C2 #9 C3 #10 2 2 0 1.343 1.333 0.010 0.065 9.505 C3 #10 C4 #11 2 2 1 1.453 1.430 0.023 0.189 5.310 C4 #11 C5 #12 2 2 0 1.341 1.333 0.008 0.048 9.505 C5 #12 C6 #13 2 2 1 1.441 1.430 0.011 0.044 5.310 C6 #13 C7 #14 2 2 0 1.339 1.333 0.006 0.023 9.505 C8 #15 C9 #16 2 3 1 1.458 1.468 -0.010 0.035 4.565 C8 #15 H4 #21 2 5 0 1.076 1.083 -0.007 0.020 5.170 C10 #17 H1 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #17 H2 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #17 H3 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 0.9289 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 C9 2 6 3 0 105.101 98.438 6.663 0.623 0.671 C3 O3 #3 C10 2 6 1 0 111.342 103.614 7.728 1.198 0.967 C2 C1 #8 C7 2 2 2 2 129.620 126.284 3.336 0.190 0.796 C2 C1 #8 C8 2 2 2 1 107.815 121.550 -13.735 3.385 0.747 C7 C1 #8 C8 2 2 2 1 122.564 121.550 1.014 0.017 0.747 O1 C2 #9 C1 6 2 2 1 109.976 114.538 -4.562 0.567 1.204 O1 C2 #9 C3 6 2 2 0 121.268 121.267 0.001 0.000 1.117 C1 C2 #9 C3 2 2 2 1 128.755 121.550 7.205 0.807 0.747 O3 C3 #10 C2 6 2 2 0 119.245 121.267 -2.022 0.102 1.117 O3 C3 #10 C4 6 2 2 1 113.668 114.538 -0.870 0.020 1.204 C2 C3 #10 C4 2 2 2 1 126.898 121.550 5.348 0.451 0.747 F4 C4 #11 C3 11 2 2 1 114.705 116.828 -2.123 0.109 1.090 F4 C4 #11 C5 11 2 2 0 115.893 119.100 -3.207 0.251 1.089 C3 C4 #11 C5 2 2 2 1 129.400 121.550 7.850 0.954 0.747 F3 C5 #12 C4 11 2 2 0 116.357 119.100 -2.743 0.183 1.089 F3 C5 #12 C6 11 2 2 1 113.960 116.828 -2.868 0.201 1.090 C4 C5 #12 C6 2 2 2 1 129.683 121.550 8.133 1.022 0.747 F2 C6 #13 C5 11 2 2 1 114.543 116.828 -2.285 0.127 1.090 F2 C6 #13 C7 11 2 2 0 116.718 119.100 -2.382 0.138 1.089 C5 C6 #13 C7 2 2 2 1 128.739 121.550 7.189 0.804 0.747 F1 C7 #14 C1 11 2 2 1 115.849 116.828 -0.979 0.023 1.090 F1 C7 #14 C6 11 2 2 0 117.326 119.100 -1.774 0.076 1.089 C1 C7 #14 C6 2 2 2 1 126.825 121.550 5.275 0.439 0.747 C1 C8 #15 C9 2 2 3 1 106.765 111.297 -4.532 0.253 0.545 C1 C8 #15 H4 2 2 5 0 129.801 121.004 8.797 0.852 0.535 C9 C8 #15 H4 3 2 5 1 123.433 117.291 6.142 0.386 0.487 O1 C9 #16 O2 6 3 7 0 125.721 124.425 1.296 0.042 1.155 O1 C9 #16 C8 6 3 2 1 110.342 106.510 3.832 0.292 0.932 O2 C9 #16 C8 7 3 2 1 123.935 122.623 1.312 0.035 0.936 O3 C10 #17 H1 6 1 5 0 107.906 108.577 -0.671 0.008 0.781 O3 C10 #17 H2 6 1 5 0 111.201 108.577 2.624 0.116 0.781 O3 C10 #17 H3 6 1 5 0 111.006 108.577 2.429 0.099 0.781 H1 C10 #17 H2 5 1 5 0 108.191 108.836 -0.645 0.005 0.516 H1 C10 #17 H3 5 1 5 0 108.197 108.836 -0.639 0.005 0.516 H2 C10 #17 H3 5 1 5 0 110.221 108.836 1.385 0.021 0.516 TOTAL ANGLE STRAIN ENERGY = 13.7979 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 C9 2 6 3 0 105.101 6.663 0.023 -0.086 -0.228 C9 O1 #1 C2 3 6 2 0 105.101 6.663 0.009 0.007 0.052 C3 O3 #3 C10 2 6 1 0 111.342 7.728 0.018 0.129 0.375 C10 O3 #3 C3 1 6 2 0 111.342 7.728 0.010 0.031 0.157 C2 C1 #8 C7 2 2 2 3 129.620 3.336 0.002 0.005 0.300 C7 C1 #8 C2 2 2 2 3 129.620 3.336 0.009 0.024 0.300 C2 C1 #8 C8 2 2 2 1 107.815 -13.735 0.002 -0.017 0.250 C8 C1 #8 C2 2 2 2 1 107.815 -13.735 -0.001 0.009 0.219 C7 C1 #8 C8 2 2 2 1 122.564 1.014 0.009 0.006 0.250 C8 C1 #8 C7 2 2 2 1 122.564 1.014 -0.001 -0.001 0.219 O1 C2 #9 C1 6 2 2 1 109.976 -4.562 0.023 -0.078 0.300 C1 C2 #9 O1 2 2 6 1 109.976 -4.562 0.002 -0.007 0.300 O1 C2 #9 C3 6 2 2 0 121.268 0.001 0.023 0.000 0.576 C3 C2 #9 O1 2 2 6 0 121.268 0.001 0.010 0.000 0.118 C1 C2 #9 C3 2 2 2 1 128.755 7.205 0.002 0.009 0.250 C3 C2 #9 C1 2 2 2 1 128.755 7.205 0.010 0.039 0.219 O3 C3 #10 C2 6 2 2 0 119.245 -2.022 0.018 -0.052 0.576 C2 C3 #10 O3 2 2 6 0 119.245 -2.022 0.010 -0.006 0.118 O3 C3 #10 C4 6 2 2 1 113.668 -0.870 0.018 -0.012 0.300 C4 C3 #10 O3 2 2 6 1 113.668 -0.870 0.023 -0.015 0.300 C2 C3 #10 C4 2 2 2 1 126.898 5.348 0.010 0.029 0.219 C4 C3 #10 C2 2 2 2 1 126.898 5.348 0.023 0.076 0.250 F4 C4 #11 C3 11 2 2 1 114.705 -2.123 0.008 -0.012 0.300 C3 C4 #11 F4 2 2 11 1 114.705 -2.123 0.023 -0.036 0.300 F4 C4 #11 C5 11 2 2 0 115.893 -3.207 0.008 -0.019 0.300 C5 C4 #11 F4 2 2 11 0 115.893 -3.207 0.008 -0.020 0.300 C3 C4 #11 C5 2 2 2 1 129.400 7.850 0.023 0.112 0.250 C5 C4 #11 C3 2 2 2 1 129.400 7.850 0.008 0.036 0.219 F3 C5 #12 C4 11 2 2 0 116.357 -2.743 0.007 -0.014 0.300 C4 C5 #12 F3 2 2 11 0 116.357 -2.743 0.008 -0.017 0.300 F3 C5 #12 C6 11 2 2 1 113.960 -2.868 0.007 -0.014 0.300 C6 C5 #12 F3 2 2 11 1 113.960 -2.868 0.011 -0.023 0.300 C4 C5 #12 C6 2 2 2 1 129.683 8.133 0.008 0.038 0.219 C6 C5 #12 C4 2 2 2 1 129.683 8.133 0.011 0.055 0.250 F2 C6 #13 C5 11 2 2 1 114.543 -2.285 0.006 -0.010 0.300 C5 C6 #13 F2 2 2 11 1 114.543 -2.285 0.011 -0.019 0.300 F2 C6 #13 C7 11 2 2 0 116.718 -2.382 0.006 -0.010 0.300 C7 C6 #13 F2 2 2 11 0 116.718 -2.382 0.006 -0.010 0.300 C5 C6 #13 C7 2 2 2 1 128.739 7.189 0.011 0.049 0.250 C7 C6 #13 C5 2 2 2 1 128.739 7.189 0.006 0.023 0.219 F1 C7 #14 C1 11 2 2 1 115.849 -0.979 0.005 -0.004 0.300 C1 C7 #14 F1 2 2 11 1 115.849 -0.979 0.009 -0.007 0.300 F1 C7 #14 C6 11 2 2 0 117.326 -1.774 0.005 -0.007 0.300 C6 C7 #14 F1 2 2 11 0 117.326 -1.774 0.006 -0.008 0.300 C1 C7 #14 C6 2 2 2 1 126.825 5.275 0.009 0.031 0.250 C6 C7 #14 C1 2 2 2 1 126.825 5.275 0.006 0.017 0.219 C1 C8 #15 C9 2 2 3 2 106.765 -4.532 -0.001 0.002 0.155 C9 C8 #15 C1 3 2 2 2 106.765 -4.532 -0.010 0.013 0.112 C1 C8 #15 H4 2 2 5 0 129.801 8.797 -0.001 -0.005 0.207 H4 C8 #15 C1 5 2 2 0 129.801 8.797 -0.007 -0.025 0.157 C9 C8 #15 H4 3 2 5 1 123.433 6.142 -0.010 -0.042 0.264 H4 C8 #15 C9 5 2 3 1 123.433 6.142 -0.007 -0.018 0.156 O1 C9 #16 O2 6 3 7 0 125.721 1.296 0.009 0.014 0.494 O2 C9 #16 O1 7 3 6 0 125.721 1.296 -0.003 -0.006 0.578 O1 C9 #16 C8 6 3 2 1 110.342 3.832 0.009 0.039 0.473 C8 C9 #16 O1 2 3 6 1 110.342 3.832 -0.010 -0.042 0.429 O2 C9 #16 C8 7 3 2 1 123.935 1.312 -0.003 -0.009 0.794 C8 C9 #16 O2 2 3 7 1 123.935 1.312 -0.010 -0.007 0.214 O3 C10 #17 H1 6 1 5 0 107.906 -0.671 0.010 -0.008 0.436 H1 C10 #17 O3 5 1 6 0 107.906 -0.671 0.001 0.000 0.013 O3 C10 #17 H2 6 1 5 0 111.201 2.624 0.010 0.030 0.436 H2 C10 #17 O3 5 1 6 0 111.201 2.624 0.002 0.000 0.013 O3 C10 #17 H3 6 1 5 0 111.006 2.429 0.010 0.027 0.436 H3 C10 #17 O3 5 1 6 0 111.006 2.429 0.002 0.000 0.013 H1 C10 #17 H2 5 1 5 0 108.191 -0.645 0.001 0.000 0.115 H2 C10 #17 H1 5 1 5 0 108.191 -0.645 0.002 0.000 0.115 H1 C10 #17 H3 5 1 5 0 108.197 -0.639 0.001 0.000 0.115 H3 C10 #17 H1 5 1 5 0 108.197 -0.639 0.002 0.000 0.115 H2 C10 #17 H3 5 1 5 0 110.221 1.385 0.002 0.001 0.115 H3 C10 #17 H2 5 1 5 0 110.221 1.385 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1858 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C7 C8 #15 2 2 2 2 -0.281 0.000 0.020 C2 C1 C8 C7 #14 2 2 2 2 0.227 0.000 0.020 C7 C1 C8 C2 #9 2 2 2 2 -0.257 0.000 0.020 O1 C2 C1 C3 #10 6 2 2 2 0.194 0.000 0.020 O1 C2 C3 C1 #8 6 2 2 2 -0.214 0.000 0.020 C1 C2 C3 O1 #1 2 2 2 6 0.234 0.000 0.020 O3 C3 C2 C4 #11 6 2 2 2 -4.271 0.008 0.020 O3 C3 C4 C2 #9 6 2 2 2 4.069 0.007 0.020 C2 C3 C4 O3 #3 2 2 2 6 -4.661 0.010 0.020 F4 C4 C3 C5 #12 11 2 2 2 0.393 0.000 0.020 F4 C4 C5 C3 #10 11 2 2 2 -0.397 0.000 0.020 C3 C4 C5 F4 #7 2 2 2 11 0.462 0.000 0.020 F3 C5 C4 C6 #13 11 2 2 2 0.197 0.000 0.020 F3 C5 C6 C4 #11 11 2 2 2 -0.194 0.000 0.020 C4 C5 C6 F3 #6 2 2 2 11 0.230 0.000 0.020 F2 C6 C5 C7 #14 11 2 2 2 -0.165 0.000 0.020 F2 C6 C7 C5 #12 11 2 2 2 0.168 0.000 0.020 C5 C6 C7 F2 #5 2 2 2 11 -0.192 0.000 0.020 F1 C7 C1 C6 #13 11 2 2 2 0.000 0.000 0.020 F1 C7 C6 C1 #8 11 2 2 2 0.000 0.000 0.020 C1 C7 C6 F1 #4 2 2 2 11 0.000 0.000 0.020 C1 C8 C9 H4 #21 2 2 3 5 0.140 0.000 0.012 C1 C8 H4 C9 #16 2 2 5 3 -0.174 0.000 0.012 C9 C8 H4 C1 #8 3 2 5 2 0.161 0.000 0.012 O1 C9 O2 C8 #15 6 3 7 2 0.400 0.000 0.127 O1 C9 C8 O2 #2 6 3 2 7 -0.346 0.000 0.127 O2 C9 C8 O1 #1 7 3 2 6 0.391 0.000 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0265 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #9 C1 #8 C7 6 2 2 2 1 -179.541 0.000 0.000 1.800 0.000 O1 C2 #9 C1 #8 C8 6 2 2 2 1 0.163 0.000 0.000 1.800 0.000 O1 C2 #9 C3 #10 O3 6 2 2 6 0 -2.902 0.031 0.000 12.000 0.000 O1 C2 #9 C3 #10 C4 6 2 2 2 0 -177.558 0.022 0.000 12.000 0.000 O1 C9 #16 C8 #15 C1 6 3 2 2 1 -0.002 -0.143 -0.143 1.466 0.000 O1 C9 #16 C8 #15 H4 6 3 2 5 1 179.831 0.000 0.359 1.539 0.194 O2 C9 #16 O1 #1 C2 7 3 6 2 0 179.673 0.000 -0.168 6.572 -0.151 O2 C9 #16 C8 #15 C1 7 3 2 2 1 -179.584 0.000 0.362 1.978 0.000 O2 C9 #16 C8 #15 H4 7 3 2 5 1 0.248 0.000 0.000 2.046 0.000 O3 C3 #10 C2 #9 C1 6 2 2 2 0 177.372 0.025 0.000 12.000 0.000 O3 C3 #10 C4 #11 F4 6 2 2 11 1 2.525 0.003 0.000 1.800 0.000 O3 C3 #10 C4 #11 C5 6 2 2 2 1 -177.984 0.002 0.000 1.800 0.000 F1 C7 #14 C1 #8 C2 11 2 2 2 1 178.381 0.001 0.000 1.800 0.000 F1 C7 #14 C1 #8 C8 11 2 2 2 1 -1.285 0.001 0.000 1.800 0.000 F1 C7 #14 C6 #13 F2 11 2 2 11 0 0.028 0.000 0.000 12.000 0.000 F1 C7 #14 C6 #13 C5 11 2 2 2 0 179.812 0.000 0.000 12.000 0.000 F2 C6 #13 C5 #12 F3 11 2 2 11 1 1.167 0.001 0.000 1.800 0.000 F2 C6 #13 C5 #12 C4 11 2 2 2 1 -178.581 0.001 0.000 1.800 0.000 F2 C6 #13 C7 #14 C1 11 2 2 2 0 179.980 0.000 0.000 12.000 0.000 F3 C5 #12 C4 #11 F4 11 2 2 11 0 0.016 0.000 0.000 12.000 0.000 F3 C5 #12 C4 #11 C3 11 2 2 2 0 -179.470 0.001 0.000 12.000 0.000 F3 C5 #12 C6 #13 C7 11 2 2 2 1 -178.621 0.001 0.000 1.800 0.000 F4 C4 #11 C3 #10 C2 11 2 2 2 1 177.435 0.004 0.000 1.800 0.000 F4 C4 #11 C5 #12 C6 11 2 2 2 0 179.759 0.000 0.000 12.000 0.000 C1 C2 #9 O1 #1 C9 2 2 6 3 2 -0.159 0.000 0.000 3.600 0.000 C1 C2 #9 C3 #10 C4 2 2 2 2 0 2.716 0.027 0.000 12.000 0.000 C1 C7 #14 C6 #13 C5 2 2 2 2 0 -0.235 0.000 0.000 12.000 0.000 C2 O1 #1 C9 #16 C8 2 6 3 2 2 0.099 0.000 0.000 5.500 0.000 C2 C1 #8 C7 #14 C6 2 2 2 2 1 -1.572 0.971 0.094 1.621 0.877 C2 C1 #8 C8 #15 C9 2 2 2 3 0 -0.096 0.000 0.000 12.000 0.000 C2 C1 #8 C8 #15 H4 2 2 2 5 0 -179.913 0.000 0.000 12.000 0.000 C2 C3 #10 O3 #3 C10 2 2 6 1 0 95.071 2.366 -1.953 3.953 -1.055 C2 C3 #10 C4 #11 C5 2 2 2 2 1 -3.074 0.970 0.094 1.621 0.877 C3 O3 #3 C10 #17 H1 2 6 1 5 0 -179.229 0.000 0.000 0.000 0.306 C3 O3 #3 C10 #17 H2 2 6 1 5 0 62.267 0.001 0.000 0.000 0.306 C3 O3 #3 C10 #17 H3 2 6 1 5 0 -60.831 0.000 0.000 0.000 0.306 C3 C2 #9 O1 #1 C9 2 2 6 3 0 -179.931 0.000 -1.712 2.596 -0.330 C3 C2 #9 C1 #8 C7 2 2 2 2 1 0.209 0.971 0.094 1.621 0.877 C3 C2 #9 C1 #8 C8 2 2 2 2 1 179.914 0.000 0.094 1.621 0.877 C3 C4 #11 C5 #12 C6 2 2 2 2 0 0.273 0.000 0.000 12.000 0.000 C4 C3 #10 O3 #3 C10 2 2 6 1 2 -89.594 3.600 0.000 3.600 0.000 C4 C5 #12 C6 #13 C7 2 2 2 2 1 1.630 0.971 0.094 1.621 0.877 C6 C7 #14 C1 #8 C8 2 2 2 2 1 178.762 0.002 0.094 1.621 0.877 C7 C1 #8 C8 #15 C9 2 2 2 3 0 179.634 0.000 0.000 12.000 0.000 C7 C1 #8 C8 #15 H4 2 2 2 5 0 -0.183 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.8305 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.780 13.141 33.488 -20.347 -5.329 5.967 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #3 O1 #1 2.747 0.794 1.610 -0.815 7.199 3.558 0.076 F2 #5 F1 #4 2.570 0.088 0.518 -0.431 2.124 2.992 0.080 F3 #6 F2 #5 2.555 0.108 0.556 -0.448 2.137 2.992 0.080 F4 #7 O3 #3 2.579 0.677 1.388 -0.711 5.051 3.331 0.068 F4 #7 F3 #6 2.537 0.135 0.604 -0.469 2.152 2.992 0.080 C1 #8 O2 #2 3.404 0.040 0.343 -0.303 0.000 3.916 0.061 C1 #8 O3 #3 3.734 -0.055 0.122 -0.177 0.000 3.936 0.063 C1 #8 F2 #5 3.672 -0.043 0.068 -0.111 0.000 3.797 0.045 C2 #9 O2 #2 3.378 0.057 0.376 -0.319 -3.177 3.916 0.061 C2 #9 F1 #4 3.749 -0.044 0.052 -0.097 -0.752 3.797 0.045 C2 #9 F4 #7 3.648 -0.042 0.074 -0.116 -0.772 3.797 0.045 C3 #10 F3 #6 3.699 -0.044 0.062 -0.106 -0.762 3.797 0.045 C4 #11 O1 #1 3.766 -0.058 0.110 -0.167 -2.212 3.936 0.063 C4 #11 F2 #5 3.649 -0.042 0.074 -0.116 -1.505 3.797 0.045 C4 #11 C1 #8 3.112 1.208 2.142 -0.934 0.000 4.193 0.068 C5 #12 O1 #1 4.501 -0.041 0.011 -0.052 -2.473 3.936 0.063 C5 #12 O3 #3 3.678 -0.048 0.147 -0.195 -3.562 3.936 0.063 C5 #12 F1 #4 3.690 -0.043 0.064 -0.108 -1.488 3.797 0.045 C5 #12 C1 #8 3.103 1.253 2.204 -0.951 0.000 4.193 0.068 C5 #12 C2 #9 3.111 1.213 2.149 -0.936 0.903 4.193 0.068 C6 #13 O1 #1 4.491 -0.042 0.011 -0.053 -2.478 3.936 0.063 C6 #13 F4 #7 3.685 -0.043 0.065 -0.108 -1.490 3.797 0.045 C6 #13 C2 #9 3.155 1.011 1.866 -0.855 0.891 4.193 0.068 C6 #13 C3 #10 3.184 0.896 1.704 -0.808 0.883 4.193 0.068 C7 #14 O1 #1 3.721 -0.054 0.127 -0.181 -2.238 3.936 0.063 C7 #14 F3 #6 3.636 -0.041 0.077 -0.118 -1.510 3.797 0.045 C7 #14 C3 #10 3.191 0.868 1.663 -0.795 0.881 4.193 0.068 C7 #14 C4 #11 3.135 1.099 1.989 -0.891 1.748 4.193 0.068 C8 #15 F1 #4 2.749 1.077 1.797 -0.719 1.804 3.797 0.045 C8 #15 C3 #10 3.542 0.127 0.534 -0.407 -0.721 4.193 0.068 C8 #15 C4 #11 4.387 -0.063 0.038 -0.101 -1.517 4.193 0.068 C8 #15 C5 #12 4.432 -0.061 0.033 -0.094 -1.502 4.193 0.068 C8 #15 C6 #13 3.683 0.022 0.337 -0.315 -1.352 4.193 0.068 C9 #16 O3 #3 4.076 -0.058 0.027 -0.085 -20.255 3.799 0.067 C9 #16 C3 #10 3.473 0.111 0.502 -0.391 3.825 4.095 0.067 C9 #16 C4 #11 4.686 -0.044 0.012 -0.055 7.397 4.095 0.067 C9 #16 C6 #13 4.717 -0.042 0.011 -0.053 7.348 4.095 0.067 C9 #16 C7 #14 3.632 0.004 0.297 -0.292 7.135 4.095 0.067 C10 #17 O1 #1 3.377 -0.011 0.268 -0.279 -6.151 3.771 0.068 C10 #17 F4 #7 3.102 0.053 0.327 -0.275 -4.411 3.604 0.052 C10 #17 C1 #8 4.477 -0.052 0.020 -0.072 0.000 4.075 0.067 C10 #17 C2 #9 3.163 0.641 1.329 -0.687 1.665 4.075 0.067 C10 #17 C4 #11 3.120 0.783 1.534 -0.751 3.289 4.075 0.067 C10 #17 C5 #12 4.362 -0.058 0.028 -0.085 3.151 4.075 0.067 H1 #18 C3 #10 3.258 0.027 0.159 -0.132 0.000 3.793 0.025 H1 #18 C4 #11 4.030 -0.022 0.011 -0.033 0.000 3.793 0.025 H2 #19 F4 #7 2.645 0.002 0.176 -0.174 0.000 2.981 0.040 H2 #19 C2 #9 3.652 -0.023 0.040 -0.063 0.000 3.793 0.025 H2 #19 C3 #10 2.631 0.959 1.481 -0.521 0.000 3.793 0.025 H2 #19 C4 #11 2.910 0.280 0.553 -0.273 0.000 3.793 0.025 H2 #19 C5 #12 4.046 -0.022 0.011 -0.032 0.000 3.793 0.025 H3 #20 O1 #1 2.960 -0.001 0.150 -0.151 0.000 3.325 0.035 H3 #20 C2 #9 3.007 0.170 0.392 -0.222 0.000 3.793 0.025 H3 #20 C3 #10 2.617 1.014 1.554 -0.539 0.000 3.793 0.025 H3 #20 C4 #11 3.627 -0.022 0.043 -0.066 0.000 3.793 0.025 H4 #21 O1 #1 3.333 -0.035 0.034 -0.069 -2.503 3.325 0.035 H4 #21 O2 #2 2.733 0.096 0.332 -0.237 -7.651 3.280 0.036 H4 #21 F1 #4 2.593 0.025 0.223 -0.198 -2.817 2.981 0.040 H4 #21 C2 #9 3.292 0.017 0.141 -0.124 0.857 3.793 0.025 H4 #21 C7 #14 2.822 0.425 0.759 -0.333 1.945 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-ETHYL-5-NITROIMIDAZOLE HYDROCHLORIDE MONOHYDRATE (AT 100 981051418 New Structure Name/Conformational Index: JIYREO RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NIM+ C1 #2 CIM+ N2 #3 NIM+ C2 #4 C5 C3 #5 C5 C4 #6 CR C5 #7 CR N3 #8 NO2 O1 #9 O2N O2 #10 O2N H1 #11 HC H2 #12 HIM+ H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 81 C1 #2 80 N2 #3 81 C2 #4 78 C3 #5 78 C4 #6 1 C5 #7 1 N3 #8 45 O1 #9 32 O2 #10 32 H1 #11 5 H2 #12 36 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.500 C1 #2 0.000 N2 #3 0.500 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 N3 #8 0.000 O1 #9 0.000 O2 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.764 C1 #2 0.650 N2 #3 -0.700 C2 #4 0.200 C3 #5 0.442 C4 #6 0.514 C5 #7 0.000 N3 #8 0.948 O1 #9 -0.520 O2 #10 -0.520 H1 #11 0.150 H2 #12 0.450 H3 #13 0.150 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 64.27239 Bond Stretching 1.26522 Angle Bending 6.85818 Out-of-Plane Bending 0.00125 Stretch-Bend 0.73731 Bond Torsion Rotatable Bonds -3.27389 Ring Bonds 0.00501 Total Torsion -3.26888 Nonbonded vdW Repulsion 19.88290 vdW Attraction -12.76579 Net vdW 7.11711 Electrostatic 51.56220 RMS gradient = 4.99E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 81 80 0 1.345 1.335 0.010 0.053 8.237 N1 #1 C3 #5 81 78 0 1.423 1.381 0.042 0.591 5.046 N1 #1 C4 #6 81 1 0 1.472 1.441 0.031 0.300 4.512 C1 #2 N2 #3 80 81 0 1.335 1.335 0.000 0.000 8.237 C1 #2 H1 #11 80 5 0 1.085 1.076 0.009 0.031 5.633 N2 #3 C2 #4 81 78 0 1.376 1.381 -0.005 0.009 5.046 N2 #3 H2 #12 81 36 0 1.020 1.016 0.004 0.008 6.980 C2 #4 C3 #5 78 78 0 1.373 1.374 -0.001 0.000 5.573 C2 #4 H3 #13 78 5 0 1.077 1.080 -0.003 0.003 5.506 C3 #5 N3 #8 78 45 0 1.410 1.385 0.025 0.240 5.724 C4 #6 C5 #7 1 1 0 1.517 1.508 0.009 0.022 4.258 C4 #6 H4 #14 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #6 H5 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #7 H6 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #7 H7 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #7 H8 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 N3 #8 O1 #9 45 32 0 1.235 1.233 0.002 0.002 9.420 N3 #8 O2 #10 45 32 0 1.233 1.233 0.000 0.000 9.420 TOTAL BOND STRAIN ENERGY = 1.2652 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C3 80 81 78 0 108.712 110.556 -1.844 0.072 0.957 C1 N1 #1 C4 80 81 1 0 122.879 126.324 -3.445 0.238 0.895 C3 N1 #1 C4 78 81 1 0 128.409 126.535 1.874 0.067 0.879 N1 C1 #2 N2 81 80 81 0 107.854 108.609 -0.755 0.015 1.205 N1 C1 #2 H1 81 80 5 0 126.300 125.682 0.618 0.005 0.651 N2 C1 #2 H1 81 80 5 0 125.846 125.682 0.164 0.000 0.651 C1 N2 #3 C2 80 81 78 0 110.532 110.556 -0.024 0.000 0.957 C1 N2 #3 H2 80 81 36 0 124.076 124.787 -0.711 0.006 0.575 C2 N2 #3 H2 78 81 36 0 125.392 124.658 0.734 0.007 0.578 N2 C2 #4 C3 81 78 78 0 107.125 105.130 1.995 0.112 1.302 N2 C2 #4 H3 81 78 5 0 118.945 109.881 9.064 0.914 0.542 C3 C2 #4 H3 78 78 5 0 133.930 128.000 5.930 0.403 0.546 N1 C3 #5 C2 81 78 78 0 105.774 105.130 0.644 0.012 1.302 N1 C3 #5 N3 81 78 45 0 126.238 112.926 13.312 4.285 1.216 C2 C3 #5 N3 78 78 45 0 127.987 125.050 2.937 0.170 0.915 N1 C4 #6 C5 81 1 1 0 111.502 109.837 1.665 0.067 1.108 N1 C4 #6 H4 81 1 5 0 107.460 107.870 -0.410 0.003 0.721 N1 C4 #6 H5 81 1 5 0 110.197 107.870 2.327 0.084 0.721 C5 C4 #6 H4 1 1 5 0 109.194 110.549 -1.355 0.026 0.636 C5 C4 #6 H5 1 1 5 0 112.169 110.549 1.620 0.036 0.636 H4 C4 #6 H5 5 1 5 0 106.057 108.836 -2.779 0.089 0.516 C4 C5 #7 H6 1 1 5 0 110.603 110.549 0.054 0.000 0.636 C4 C5 #7 H7 1 1 5 0 111.504 110.549 0.955 0.013 0.636 C4 C5 #7 H8 1 1 5 0 110.465 110.549 -0.084 0.000 0.636 H6 C5 #7 H7 5 1 5 0 107.461 108.836 -1.375 0.022 0.516 H6 C5 #7 H8 5 1 5 0 108.300 108.836 -0.536 0.003 0.516 H7 C5 #7 H8 5 1 5 0 108.390 108.836 -0.446 0.002 0.516 C3 N3 #8 O1 78 45 32 0 115.235 114.962 0.273 0.002 1.394 C3 N3 #8 O2 78 45 32 0 117.454 114.962 2.492 0.187 1.394 O1 N3 #8 O2 32 45 32 0 127.309 128.036 -0.727 0.017 1.467 TOTAL ANGLE STRAIN ENERGY = 6.8582 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C3 80 81 78 0 108.712 -1.844 0.010 -0.018 0.419 C3 N1 #1 C1 78 81 80 0 108.712 -1.844 0.042 -0.071 0.366 C1 N1 #1 C4 80 81 1 0 122.879 -3.445 0.010 -0.025 0.300 C4 N1 #1 C1 1 81 80 0 122.879 -3.445 0.031 -0.081 0.300 C3 N1 #1 C4 78 81 1 0 128.409 1.874 0.042 0.059 0.300 C4 N1 #1 C3 1 81 78 0 128.409 1.874 0.031 0.044 0.300 N1 C1 #2 N2 81 80 81 0 107.854 -0.755 0.010 -0.013 0.732 N2 C1 #2 N1 81 80 81 0 107.854 -0.755 0.000 0.000 0.732 N1 C1 #2 H1 81 80 5 0 126.300 0.618 0.010 0.010 0.691 H1 C1 #2 N1 5 80 81 0 126.300 0.618 0.009 -0.001 -0.101 N2 C1 #2 H1 81 80 5 0 125.846 0.164 0.000 0.000 0.691 H1 C1 #2 N2 5 80 81 0 125.846 0.164 0.009 0.000 -0.101 C1 N2 #3 C2 80 81 78 0 110.532 -0.024 0.000 0.000 0.419 C2 N2 #3 C1 78 81 80 0 110.532 -0.024 -0.005 0.000 0.366 C1 N2 #3 H2 80 81 36 0 124.076 -0.711 0.000 0.000 0.422 H2 N2 #3 C1 36 81 80 0 124.076 -0.711 0.004 0.000 0.018 C2 N2 #3 H2 78 81 36 0 125.392 0.734 -0.005 -0.003 0.368 H2 N2 #3 C2 36 81 78 0 125.392 0.734 0.004 0.000 0.021 N2 C2 #4 C3 81 78 78 0 107.125 1.995 -0.005 -0.008 0.314 C3 C2 #4 N2 78 78 81 0 107.125 1.995 -0.001 0.002 -0.398 N2 C2 #4 H3 81 78 5 0 118.945 9.064 -0.005 -0.028 0.250 H3 C2 #4 N2 5 78 81 0 118.945 9.064 -0.003 -0.005 0.083 C3 C2 #4 H3 78 78 5 0 133.930 5.930 -0.001 -0.003 0.250 H3 C2 #4 C3 5 78 78 0 133.930 5.930 -0.003 -0.011 0.279 N1 C3 #5 C2 81 78 78 0 105.774 0.644 0.042 0.021 0.314 C2 C3 #5 N1 78 78 81 0 105.774 0.644 -0.001 0.001 -0.398 N1 C3 #5 N3 81 78 45 0 126.238 13.312 0.042 0.422 0.300 N3 C3 #5 N1 45 78 81 0 126.238 13.312 0.025 0.248 0.300 C2 C3 #5 N3 78 78 45 0 127.987 2.937 -0.001 -0.002 0.300 N3 C3 #5 C2 45 78 78 0 127.987 2.937 0.025 0.055 0.300 N1 C4 #6 C5 81 1 1 0 111.502 1.665 0.031 0.039 0.300 C5 C4 #6 N1 1 1 81 0 111.502 1.665 0.009 0.011 0.300 N1 C4 #6 H4 81 1 5 0 107.460 -0.410 0.031 -0.010 0.300 H4 C4 #6 N1 5 1 81 0 107.460 -0.410 0.004 0.000 0.100 N1 C4 #6 H5 81 1 5 0 110.197 2.327 0.031 0.055 0.300 H5 C4 #6 N1 5 1 81 0 110.197 2.327 0.000 0.000 0.100 C5 C4 #6 H4 1 1 5 0 109.194 -1.355 0.009 -0.007 0.227 H4 C4 #6 C5 5 1 1 0 109.194 -1.355 0.004 -0.001 0.070 C5 C4 #6 H5 1 1 5 0 112.169 1.620 0.009 0.008 0.227 H5 C4 #6 C5 5 1 1 0 112.169 1.620 0.000 0.000 0.070 H4 C4 #6 H5 5 1 5 0 106.057 -2.779 0.004 -0.003 0.115 H5 C4 #6 H4 5 1 5 0 106.057 -2.779 0.000 0.000 0.115 C4 C5 #7 H6 1 1 5 0 110.603 0.054 0.009 0.000 0.227 H6 C5 #7 C4 5 1 1 0 110.603 0.054 0.002 0.000 0.070 C4 C5 #7 H7 1 1 5 0 111.504 0.955 0.009 0.005 0.227 H7 C5 #7 C4 5 1 1 0 111.504 0.955 0.001 0.000 0.070 C4 C5 #7 H8 1 1 5 0 110.465 -0.084 0.009 0.000 0.227 H8 C5 #7 C4 5 1 1 0 110.465 -0.084 0.001 0.000 0.070 H6 C5 #7 H7 5 1 5 0 107.461 -1.375 0.002 -0.001 0.115 H7 C5 #7 H6 5 1 5 0 107.461 -1.375 0.001 0.000 0.115 H6 C5 #7 H8 5 1 5 0 108.300 -0.536 0.002 0.000 0.115 H8 C5 #7 H6 5 1 5 0 108.300 -0.536 0.001 0.000 0.115 H7 C5 #7 H8 5 1 5 0 108.390 -0.446 0.001 0.000 0.115 H8 C5 #7 H7 5 1 5 0 108.390 -0.446 0.001 0.000 0.115 C3 N3 #8 O1 78 45 32 0 115.235 0.273 0.025 0.005 0.300 O1 N3 #8 C3 32 45 78 0 115.235 0.273 0.002 0.000 0.300 C3 N3 #8 O2 78 45 32 0 117.454 2.492 0.025 0.046 0.300 O2 N3 #8 C3 32 45 78 0 117.454 2.492 0.000 0.000 0.300 O1 N3 #8 O2 32 45 32 0 127.309 -0.727 0.002 -0.001 0.300 O2 N3 #8 O1 32 45 32 0 127.309 -0.727 0.000 0.000 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7373 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C3 C4 #6 80 81 78 1 0.140 0.000 0.025 C1 N1 C4 C3 #5 80 81 1 78 -0.158 0.000 0.025 C3 N1 C4 C1 #2 78 81 1 80 0.169 0.000 0.025 N1 C1 N2 H1 #11 81 80 81 5 -0.116 0.000 0.057 N1 C1 H1 N2 #3 81 80 5 81 0.137 0.000 0.057 N2 C1 H1 N1 #1 81 80 5 81 -0.136 0.000 0.057 C1 N2 C2 H2 #12 80 81 78 36 0.000 0.000 0.016 C1 N2 H2 C2 #4 80 81 36 78 0.000 0.000 0.016 C2 N2 H2 C1 #2 78 81 36 80 0.000 0.000 0.016 N2 C2 C3 H3 #13 81 78 78 5 0.202 0.000 0.046 N2 C2 H3 C3 #5 81 78 5 78 -0.221 0.000 0.046 C3 C2 H3 N2 #3 78 78 5 81 0.268 0.000 0.046 N1 C3 C2 N3 #8 81 78 78 45 0.000 0.000 0.045 N1 C3 N3 C2 #4 81 78 45 78 0.000 0.000 0.045 C2 C3 N3 N1 #1 78 78 45 81 0.000 0.000 0.045 C3 N3 O1 O2 #10 78 45 32 32 -0.299 0.000 0.150 C3 N3 O2 O1 #9 78 45 32 32 0.305 0.000 0.150 O1 N3 O2 C3 #5 32 45 32 78 -0.340 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0013 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 81 80 81 78 0 -0.253 0.000 0.000 4.000 0.000 N1 C1 #2 N2 #3 H2 81 80 81 36 0 179.802 0.000 0.000 4.000 0.000 N1 C3 #5 C2 #4 N2 81 78 78 81 0 0.419 0.000 0.000 7.000 0.000 N1 C3 #5 C2 #4 H3 81 78 78 5 0 -179.861 0.000 0.000 7.000 0.000 N1 C3 #5 N3 #8 O1 81 78 45 32 0 176.215 0.008 0.000 1.800 0.000 N1 C3 #5 N3 #8 O2 81 78 45 32 0 -4.122 0.009 0.000 1.800 0.000 N1 C4 #6 C5 #7 H6 81 1 1 5 0 59.136 0.000 0.000 0.000 0.300 N1 C4 #6 C5 #7 H7 81 1 1 5 0 -60.379 0.000 0.000 0.000 0.300 N1 C4 #6 C5 #7 H8 81 1 1 5 0 179.026 0.000 0.000 0.000 0.300 C1 N1 #1 C3 #5 C2 80 81 78 78 0 -0.584 0.000 0.000 4.000 0.000 C1 N1 #1 C3 #5 N3 80 81 78 45 0 179.367 0.000 0.000 4.000 0.000 C1 N1 #1 C4 #6 C5 80 81 1 1 0 -93.713 0.000 0.000 0.000 0.000 C1 N1 #1 C4 #6 H4 80 81 1 5 0 25.913 0.000 0.000 0.000 0.000 C1 N1 #1 C4 #6 H5 80 81 1 5 0 141.043 0.000 0.000 0.000 0.000 C1 N2 #3 C2 #4 C3 80 81 78 78 0 -0.120 0.000 0.000 4.000 0.000 C1 N2 #3 C2 #4 H3 80 81 78 5 0 -179.889 0.000 0.000 4.000 0.000 N2 C1 #2 N1 #1 C3 81 80 81 78 0 0.516 0.000 0.000 4.000 0.000 N2 C1 #2 N1 #1 C4 81 80 81 1 0 -179.317 0.001 0.000 4.000 0.000 N2 C2 #4 C3 #5 N3 81 78 78 45 0 -179.530 0.000 0.000 7.000 0.000 C2 N2 #3 C1 #2 H1 78 81 80 5 0 179.890 0.000 0.000 4.000 0.000 C2 C3 #5 N1 #1 C4 78 78 81 1 0 179.238 0.001 0.000 4.000 0.000 C2 C3 #5 N3 #8 O1 78 78 45 32 0 -3.845 0.008 0.000 1.800 0.000 C2 C3 #5 N3 #8 O2 78 78 45 32 0 175.818 0.010 0.000 1.800 0.000 C3 N1 #1 C1 #2 H1 78 81 80 5 0 -179.627 0.000 0.000 4.000 0.000 C3 N1 #1 C4 #6 C5 78 81 1 1 0 86.488 0.000 0.000 0.000 0.000 C3 N1 #1 C4 #6 H4 78 81 1 5 0 -153.886 0.000 0.000 0.000 0.000 C3 N1 #1 C4 #6 H5 78 81 1 5 0 -38.756 0.000 0.000 0.000 0.000 C3 C2 #4 N2 #3 H2 78 78 81 36 0 179.824 0.000 0.000 4.000 0.000 C4 N1 #1 C1 #2 H1 1 81 80 5 0 0.539 0.000 0.000 4.000 0.000 C4 N1 #1 C3 #5 N3 1 81 78 45 0 -0.811 0.001 0.000 4.000 0.000 N3 C3 #5 C2 #4 H3 45 78 78 5 0 0.189 0.000 0.000 7.000 0.000 H1 C1 #2 N2 #3 H2 5 80 81 36 0 -0.055 0.000 0.000 4.000 0.000 H2 N2 #3 C2 #4 H3 36 81 78 5 0 0.055 0.000 0.000 4.000 0.000 H4 C4 #6 C5 #7 H6 5 1 1 5 0 -59.459 -0.814 0.284 -1.386 0.314 H4 C4 #6 C5 #7 H7 5 1 1 5 0 -178.974 0.000 0.284 -1.386 0.314 H4 C4 #6 C5 #7 H8 5 1 1 5 0 60.431 -0.836 0.284 -1.386 0.314 H5 C4 #6 C5 #7 H6 5 1 1 5 0 -176.724 -0.002 0.284 -1.386 0.314 H5 C4 #6 C5 #7 H7 5 1 1 5 0 63.761 -0.907 0.284 -1.386 0.314 H5 C4 #6 C5 #7 H8 5 1 1 5 0 -56.833 -0.749 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -3.2689 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 55.405 7.117 19.883 -12.766 51.562 -3.274 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #6 N2 #3 3.578 -0.054 0.155 -0.209 -24.697 3.819 0.068 C4 #6 C2 #4 3.671 -0.018 0.245 -0.263 6.881 4.075 0.067 C5 #7 C1 #2 3.329 0.104 0.493 -0.389 0.000 3.914 0.068 C5 #7 N2 #3 4.379 -0.044 0.011 -0.056 0.000 3.819 0.068 C5 #7 C2 #4 4.444 -0.054 0.022 -0.075 0.000 4.075 0.067 C5 #7 C3 #5 3.395 0.177 0.613 -0.436 0.000 4.075 0.067 N3 #8 C1 #2 3.610 -0.032 0.223 -0.255 41.927 3.962 0.070 N3 #8 N2 #3 3.590 -0.048 0.180 -0.227 -45.406 3.872 0.069 N3 #8 C4 #6 3.171 0.452 1.066 -0.614 37.674 3.984 0.070 N3 #8 C5 #7 3.753 -0.058 0.148 -0.206 0.000 3.984 0.070 O1 #9 N1 #1 3.583 -0.073 0.094 -0.167 27.236 3.650 0.074 O1 #9 N2 #3 4.101 -0.053 0.016 -0.069 29.117 3.650 0.074 O1 #9 C2 #4 2.782 2.156 3.403 -1.247 -9.145 3.955 0.064 O1 #9 C4 #6 4.389 -0.043 0.010 -0.053 -19.996 3.795 0.069 O2 #10 N1 #1 2.821 0.761 1.547 -0.787 34.463 3.650 0.074 O2 #10 C1 #2 4.117 -0.056 0.022 -0.078 -26.938 3.767 0.070 O2 #10 C2 #4 3.564 -0.018 0.236 -0.254 -7.168 3.955 0.064 O2 #10 C4 #6 2.845 1.083 1.975 -0.892 -30.663 3.795 0.069 O2 #10 C5 #7 3.237 0.096 0.485 -0.389 0.000 3.795 0.069 H1 #11 C2 #4 3.274 0.022 0.150 -0.128 2.248 3.793 0.025 H1 #11 C3 #5 3.303 0.015 0.136 -0.121 4.925 3.793 0.025 H1 #11 C4 #6 2.809 0.248 0.528 -0.280 6.715 3.599 0.028 H1 #11 C5 #7 3.547 -0.028 0.034 -0.062 0.000 3.599 0.028 H2 #12 N1 #1 3.145 -0.036 0.036 -0.072 -26.799 3.146 0.036 H2 #12 C3 #5 3.197 -0.025 0.069 -0.094 15.258 3.403 0.031 H2 #12 H1 #11 2.542 -0.010 0.068 -0.078 6.485 2.792 0.021 H3 #13 N1 #1 3.300 -0.032 0.050 -0.081 -8.520 3.409 0.033 H3 #13 C1 #2 3.226 -0.010 0.100 -0.110 7.413 3.563 0.029 H3 #13 N3 #8 3.007 0.104 0.305 -0.201 11.585 3.667 0.028 H3 #13 O1 #9 2.827 0.076 0.291 -0.215 -9.003 3.368 0.034 H3 #13 H2 #12 2.491 -0.002 0.087 -0.089 6.617 2.792 0.021 H4 #14 C1 #2 2.579 0.697 1.162 -0.465 0.000 3.563 0.029 H4 #14 C3 #5 3.413 -0.006 0.092 -0.098 0.000 3.793 0.025 H4 #14 H1 #11 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H5 #15 C1 #2 3.284 -0.018 0.080 -0.098 0.000 3.563 0.029 H5 #15 C2 #4 4.055 -0.021 0.010 -0.032 0.000 3.793 0.025 H5 #15 C3 #5 2.826 0.418 0.748 -0.330 0.000 3.793 0.025 H5 #15 N3 #8 2.968 0.134 0.353 -0.219 0.000 3.667 0.028 H5 #15 O2 #10 2.376 1.118 1.774 -0.656 0.000 3.368 0.034 H6 #16 N1 #1 2.729 0.193 0.471 -0.278 0.000 3.409 0.033 H6 #16 C1 #2 3.164 0.001 0.126 -0.125 0.000 3.563 0.029 H6 #16 C3 #5 3.760 -0.025 0.028 -0.052 0.000 3.793 0.025 H6 #16 H4 #14 2.483 0.053 0.191 -0.138 0.000 2.970 0.022 H6 #16 H5 #15 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H7 #17 N1 #1 2.752 0.166 0.430 -0.263 0.000 3.409 0.033 H7 #17 C1 #2 3.762 -0.026 0.014 -0.040 0.000 3.563 0.029 H7 #17 C3 #5 3.221 0.039 0.181 -0.142 0.000 3.793 0.025 H7 #17 N3 #8 3.267 -0.001 0.117 -0.118 0.000 3.667 0.028 H7 #17 O2 #10 2.695 0.203 0.496 -0.293 0.000 3.368 0.034 H7 #17 H4 #14 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H7 #17 H5 #15 2.565 0.019 0.131 -0.112 0.000 2.970 0.022 H8 #18 N1 #1 3.418 -0.033 0.032 -0.064 0.000 3.409 0.033 H8 #18 H4 #14 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H8 #18 H5 #15 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: POTASSIUM 2-PYRIDONIDE MONOHYDRATE (AT 120 DEG.K) 981051418 New Structure Name/Conformational Index: JIYTOA RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C1 #2 CB O1 #3 OM2 C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C1 #2 37 O1 #3 35 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 O1 #3 -1.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C1 #2 0.139 O1 #3 -0.829 C2 #4 -0.150 C3 #5 -0.150 C4 #6 -0.150 C5 #7 0.160 H1 #8 0.150 H2 #9 0.150 H3 #10 0.150 H4 #11 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -14.13829 Bond Stretching 0.84902 Angle Bending 4.41732 Out-of-Plane Bending 0.00000 Stretch-Bend -0.12957 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 22.36588 vdW Attraction -8.75403 Net vdW 13.61185 Electrostatic -32.88691 RMS gradient = 2.94E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 38 37 0 1.355 1.333 0.022 0.196 5.737 N1 #1 C5 #7 38 37 0 1.351 1.333 0.018 0.134 5.737 C1 #2 O1 #3 37 35 0 1.270 1.262 0.008 0.049 9.767 C1 #2 C2 #4 37 37 0 1.398 1.374 0.024 0.225 5.573 C2 #4 C3 #5 37 37 0 1.396 1.374 0.022 0.189 5.573 C2 #4 H1 #8 37 5 0 1.086 1.084 0.002 0.002 5.306 C3 #5 C4 #6 37 37 0 1.383 1.374 0.009 0.031 5.573 C3 #5 H2 #9 37 5 0 1.083 1.084 -0.001 0.000 5.306 C4 #6 C5 #7 37 37 0 1.381 1.374 0.007 0.018 5.573 C4 #6 H3 #10 37 5 0 1.081 1.084 -0.003 0.004 5.306 C5 #7 H4 #11 37 5 0 1.084 1.084 0.000 0.000 5.306 TOTAL BOND STRAIN ENERGY = 0.8490 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C5 37 38 37 0 119.255 115.406 3.849 0.343 1.085 N1 C1 #2 O1 38 37 35 0 117.485 124.980 -7.495 1.538 1.187 N1 C1 #2 C2 38 37 37 0 118.909 126.139 -7.230 0.718 0.596 O1 C1 #2 C2 35 37 37 0 123.606 131.858 -8.252 1.522 0.964 C1 C2 #4 C3 37 37 37 0 121.275 119.977 1.298 0.024 0.669 C1 C2 #4 H1 37 37 5 0 118.724 120.571 -1.847 0.043 0.563 C3 C2 #4 H1 37 37 5 0 120.002 120.571 -0.569 0.004 0.563 C2 C3 #5 C4 37 37 37 0 118.991 119.977 -0.986 0.014 0.669 C2 C3 #5 H2 37 37 5 0 119.891 120.571 -0.680 0.006 0.563 C4 C3 #5 H2 37 37 5 0 121.118 120.571 0.547 0.004 0.563 C3 C4 #6 C5 37 37 37 0 117.259 119.977 -2.718 0.110 0.669 C3 C4 #6 H3 37 37 5 0 121.667 120.571 1.096 0.015 0.563 C5 C4 #6 H3 37 37 5 0 121.074 120.571 0.503 0.003 0.563 N1 C5 #7 C4 38 37 37 0 124.311 126.139 -1.828 0.044 0.596 N1 C5 #7 H4 38 37 5 0 114.374 115.588 -1.214 0.023 0.693 C4 C5 #7 H4 37 37 5 0 121.315 120.571 0.744 0.007 0.563 TOTAL ANGLE STRAIN ENERGY = 4.4173 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C5 37 38 37 0 119.255 3.849 0.022 -0.074 -0.342 C5 N1 #1 C1 37 38 37 0 119.255 3.849 0.018 -0.061 -0.342 N1 C1 #2 O1 38 37 35 0 117.485 -7.495 0.022 -0.126 0.300 O1 C1 #2 N1 35 37 38 0 117.485 -7.495 0.008 -0.047 0.300 N1 C1 #2 C2 38 37 37 0 118.909 -7.230 0.022 0.189 -0.466 C2 C1 #2 N1 37 37 38 0 118.909 -7.230 0.024 0.187 -0.424 O1 C1 #2 C2 35 37 37 0 123.606 -8.252 0.008 -0.052 0.300 C2 C1 #2 O1 37 37 35 0 123.606 -8.252 0.024 -0.151 0.300 C1 C2 #4 C3 37 37 37 0 121.275 1.298 0.024 -0.032 -0.411 C3 C2 #4 C1 37 37 37 0 121.275 1.298 0.022 -0.030 -0.411 C1 C2 #4 H1 37 37 5 0 118.724 -1.847 0.024 -0.028 0.250 H1 C2 #4 C1 5 37 37 0 118.724 -1.847 0.002 -0.003 0.279 C3 C2 #4 H1 37 37 5 0 120.002 -0.569 0.022 -0.008 0.250 H1 C2 #4 C3 5 37 37 0 120.002 -0.569 0.002 -0.001 0.279 C2 C3 #5 C4 37 37 37 0 118.991 -0.986 0.022 0.023 -0.411 C4 C3 #5 C2 37 37 37 0 118.991 -0.986 0.009 0.009 -0.411 C2 C3 #5 H2 37 37 5 0 119.891 -0.680 0.022 -0.009 0.250 H2 C3 #5 C2 5 37 37 0 119.891 -0.680 -0.001 0.000 0.279 C4 C3 #5 H2 37 37 5 0 121.118 0.547 0.009 0.003 0.250 H2 C3 #5 C4 5 37 37 0 121.118 0.547 -0.001 0.000 0.279 C3 C4 #6 C5 37 37 37 0 117.259 -2.718 0.009 0.025 -0.411 C5 C4 #6 C3 37 37 37 0 117.259 -2.718 0.007 0.019 -0.411 C3 C4 #6 H3 37 37 5 0 121.667 1.096 0.009 0.006 0.250 H3 C4 #6 C3 5 37 37 0 121.667 1.096 -0.003 -0.003 0.279 C5 C4 #6 H3 37 37 5 0 121.074 0.503 0.007 0.002 0.250 H3 C4 #6 C5 5 37 37 0 121.074 0.503 -0.003 -0.001 0.279 N1 C5 #7 C4 38 37 37 0 124.311 -1.828 0.018 0.039 -0.466 C4 C5 #7 N1 37 37 38 0 124.311 -1.828 0.007 0.013 -0.424 N1 C5 #7 H4 38 37 5 0 114.374 -1.214 0.018 -0.022 0.389 H4 C5 #7 N1 5 37 38 0 114.374 -1.214 0.000 0.000 0.267 C4 C5 #7 H4 37 37 5 0 121.315 0.744 0.007 0.003 0.250 H4 C5 #7 C4 5 37 37 0 121.315 0.744 0.000 0.000 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1296 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 O1 C2 #4 38 37 35 37 0.000 0.000 0.035 N1 C1 C2 O1 #3 38 37 37 35 0.000 0.000 0.035 O1 C1 C2 N1 #1 35 37 37 38 0.000 0.000 0.035 C1 C2 C3 H1 #8 37 37 37 5 0.000 0.000 0.015 C1 C2 H1 C3 #5 37 37 5 37 0.000 0.000 0.015 C3 C2 H1 C1 #2 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H2 #9 37 37 37 5 0.000 0.000 0.015 C2 C3 H2 C4 #6 37 37 5 37 0.000 0.000 0.015 C4 C3 H2 C2 #4 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H3 #10 37 37 37 5 0.000 0.000 0.015 C3 C4 H3 C5 #7 37 37 5 37 0.000 0.000 0.015 C5 C4 H3 C3 #5 37 37 5 37 0.000 0.000 0.015 N1 C5 C4 H4 #11 38 37 37 5 0.000 0.000 0.046 N1 C5 H4 C4 #6 38 37 5 37 0.000 0.000 0.046 C4 C5 H4 N1 #1 37 37 5 38 0.000 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #4 C3 38 37 37 37 0 0.001 0.000 0.000 7.000 0.000 N1 C1 #2 C2 #4 H1 38 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 N1 C5 #7 C4 #6 C3 38 37 37 37 0 0.000 0.000 0.000 7.000 0.000 N1 C5 #7 C4 #6 H3 38 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C1 N1 #1 C5 #7 C4 37 38 37 37 0 -0.002 0.000 0.000 7.000 0.000 C1 N1 #1 C5 #7 H4 37 38 37 5 0 179.999 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 C4 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 H2 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 O1 C1 #2 N1 #1 C5 35 37 38 37 0 -179.997 0.000 0.000 7.000 0.000 O1 C1 #2 C2 #4 C3 35 37 37 37 0 179.999 0.000 0.000 7.000 0.000 O1 C1 #2 C2 #4 H1 35 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 C2 C1 #2 N1 #1 C5 37 37 38 37 0 0.002 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 C5 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H3 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H4 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 H1 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 H2 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 H1 C2 #4 C3 #5 H2 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H2 C3 #5 C4 #6 H3 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H3 C4 #6 C5 #7 H4 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -19.275 13.612 22.366 -8.754 -32.887 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 N1 #1 2.778 2.482 3.846 -1.364 8.190 3.995 0.065 C3 #5 O1 #3 3.613 0.112 0.524 -0.412 8.454 4.251 0.072 C4 #6 C1 #2 2.792 3.993 5.856 -1.862 -1.827 4.193 0.068 C4 #6 O1 #3 4.062 -0.065 0.127 -0.193 10.042 4.251 0.072 C5 #7 O1 #3 3.477 0.283 0.812 -0.529 -9.367 4.251 0.072 C5 #7 C2 #4 2.692 5.620 7.967 -2.347 -2.180 4.193 0.068 H1 #8 N1 #1 3.348 -0.031 0.047 -0.078 -6.817 3.450 0.032 H1 #8 O1 #3 2.626 1.242 1.856 -0.613 -11.575 3.879 0.025 H1 #8 C4 #6 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025 H1 #8 C5 #7 3.778 -0.025 0.026 -0.050 2.082 3.793 0.025 H2 #9 C1 #2 3.412 -0.006 0.092 -0.098 1.500 3.793 0.025 H2 #9 C5 #7 3.358 0.003 0.112 -0.109 1.754 3.793 0.025 H2 #9 H1 #8 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H3 #10 N1 #1 3.385 -0.032 0.041 -0.072 -6.742 3.450 0.032 H3 #10 C1 #2 3.872 -0.024 0.019 -0.043 1.765 3.793 0.025 H3 #10 C2 #4 3.389 -0.003 0.100 -0.102 -1.630 3.793 0.025 H3 #10 H2 #9 2.510 0.040 0.169 -0.129 2.189 2.970 0.022 H4 #11 C1 #2 3.281 0.020 0.147 -0.126 1.559 3.793 0.025 H4 #11 C2 #4 3.774 -0.025 0.026 -0.051 -1.954 3.793 0.025 H4 #11 C3 #5 3.360 0.002 0.111 -0.108 -1.643 3.793 0.025 H4 #11 H3 #10 2.502 0.043 0.175 -0.132 2.196 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS(T-BUTYL(TRICHLOROSILYL)AMINO)SULFANE (AT 213 DEG.K) 981051418 New Structure Name/Conformational Index: JIZWUK ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL H1 #1 HC H2 #2 HC H3 #3 HC H4 #4 HC H5 #5 HC H6 #6 HC H7 #7 HC H8 #8 HC H9 #9 HC S1 #10 S N1 #11 NR SI1 #12 SI CL1 #13 CL CL2 #14 CL CL3 #15 CL C1 #16 CR C2 #17 CR C3 #18 CR C4 #19 CR N1F #20 NR SI1F #21 SI C1F #22 CR CL1F #23 CL CL2F #24 CL CL3F #25 CL C2F #26 CR C3F #27 CR C4F #28 CR H1F #29 HC H2F #30 HC H3F #31 HC H4F #32 HC H5F #33 HC H6F #34 HC H7F #35 HC H8F #36 HC H9F #37 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE H1 #1 5 H2 #2 5 H3 #3 5 H4 #4 5 H5 #5 5 H6 #6 5 H7 #7 5 H8 #8 5 H9 #9 5 S1 #10 15 N1 #11 8 SI1 #12 19 CL1 #13 12 CL2 #14 12 CL3 #15 12 C1 #16 1 C2 #17 1 C3 #18 1 C4 #19 1 N1F #20 8 SI1F #21 19 C1F #22 1 CL1F #23 12 CL2F #24 12 CL3F #25 12 C2F #26 1 C3F #27 1 C4F #28 1 H1F #29 5 H2F #30 5 H3F #31 5 H4F #32 5 H5F #33 5 H6F #34 5 H7F #35 5 H8F #36 5 H9F #37 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE H1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 S1 #10 0.000 N1 #11 0.000 SI1 #12 0.000 CL1 #13 0.000 CL2 #14 0.000 CL3 #15 0.000 C1 #16 0.000 C2 #17 0.000 C3 #18 0.000 C4 #19 0.000 N1F #20 0.000 SI1F #21 0.000 C1F #22 0.000 CL1F #23 0.000 CL2F #24 0.000 CL3F #25 0.000 C2F #26 0.000 C3F #27 0.000 C4F #28 0.000 H1F #29 0.000 H2F #30 0.000 H3F #31 0.000 H4F #32 0.000 H5F #33 0.000 H6F #34 0.000 H7F #35 0.000 H8F #36 0.000 H9F #37 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE H1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 S1 #10 0.034 N1 #11 -0.634 SI1 #12 1.457 CL1 #13 -0.370 CL2 #14 -0.370 CL3 #15 -0.370 C1 #16 0.270 C2 #17 0.000 C3 #18 0.000 C4 #19 0.000 N1F #20 -0.634 SI1F #21 1.457 C1F #22 0.270 CL1F #23 -0.370 CL2F #24 -0.370 CL3F #25 -0.370 C2F #26 0.000 C3F #27 0.000 C4F #28 0.000 H1F #29 0.000 H2F #30 0.000 H3F #31 0.000 H4F #32 0.000 H5F #33 0.000 H6F #34 0.000 H7F #35 0.000 H8F #36 0.000 H9F #37 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -4.13025 Bond Stretching 11.92018 Angle Bending 12.82436 Out-of-Plane Bending 0.00000 Stretch-Bend -1.95621 Bond Torsion Rotatable Bonds -15.69666 Ring Bonds 0.00000 Total Torsion -15.69666 Nonbonded vdW Repulsion 94.86677 vdW Attraction -63.19000 Net vdW 31.67676 Electrostatic -42.89867 RMS gradient = 2.26E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- H1 #1 C2 #17 5 1 0 1.090 1.093 -0.003 0.003 4.766 H2 #2 C2 #17 5 1 0 1.097 1.093 0.004 0.006 4.766 H3 #3 C2 #17 5 1 0 1.095 1.093 0.002 0.001 4.766 H4 #4 C3 #18 5 1 0 1.096 1.093 0.003 0.002 4.766 H5 #5 C3 #18 5 1 0 1.094 1.093 0.001 0.000 4.766 H6 #6 C3 #18 5 1 0 1.098 1.093 0.005 0.007 4.766 H7 #7 C4 #19 5 1 0 1.097 1.093 0.004 0.005 4.766 H8 #8 C4 #19 5 1 0 1.093 1.093 0.000 0.000 4.766 H9 #9 C4 #19 5 1 0 1.095 1.093 0.002 0.001 4.766 S1 #10 N1 #11 15 8 0 1.712 1.652 0.060 0.933 4.060 S1 #10 N1F #20 15 8 0 1.712 1.652 0.060 0.936 4.060 N1 #11 SI1 #12 8 19 0 1.779 1.700 0.079 1.618 4.254 N1 #11 C1 #16 8 1 0 1.527 1.451 0.076 1.810 5.084 SI1 #12 CL1 #13 19 12 0 2.042 2.050 -0.008 0.014 2.838 SI1 #12 CL2 #14 19 12 0 2.047 2.050 -0.003 0.002 2.838 SI1 #12 CL3 #15 19 12 0 2.052 2.050 0.002 0.001 2.838 C1 #16 C2 #17 1 1 0 1.550 1.508 0.042 0.504 4.258 C1 #16 C3 #18 1 1 0 1.554 1.508 0.046 0.601 4.258 C1 #16 C4 #19 1 1 0 1.548 1.508 0.040 0.449 4.258 N1F #20 SI1F #21 8 19 0 1.778 1.700 0.078 1.615 4.254 N1F #20 C1F #22 8 1 0 1.527 1.451 0.076 1.812 5.084 SI1F #21 CL1F #23 19 12 0 2.042 2.050 -0.008 0.014 2.838 SI1F #21 CL2F #24 19 12 0 2.047 2.050 -0.003 0.002 2.838 SI1F #21 CL3F #25 19 12 0 2.052 2.050 0.002 0.001 2.838 C1F #22 C2F #26 1 1 0 1.550 1.508 0.042 0.504 4.258 C1F #22 C3F #27 1 1 0 1.554 1.508 0.046 0.599 4.258 C1F #22 C4F #28 1 1 0 1.548 1.508 0.040 0.450 4.258 C2F #26 H1F #29 1 5 0 1.090 1.093 -0.003 0.003 4.766 C2F #26 H2F #30 1 5 0 1.097 1.093 0.004 0.007 4.766 C2F #26 H3F #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C3F #27 H4F #32 1 5 0 1.096 1.093 0.003 0.002 4.766 C3F #27 H5F #33 1 5 0 1.094 1.093 0.001 0.000 4.766 C3F #27 H6F #34 1 5 0 1.098 1.093 0.005 0.007 4.766 C4F #28 H7F #35 1 5 0 1.097 1.093 0.004 0.005 4.766 C4F #28 H8F #36 1 5 0 1.093 1.093 0.000 0.000 4.766 C4F #28 H9F #37 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 11.9202 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #10 N1F 8 15 8 0 110.303 105.143 5.160 0.813 1.444 S1 N1 #11 SI1 15 8 19 0 113.629 125.674 -12.045 2.913 0.845 S1 N1 #11 C1 15 8 1 0 118.510 118.283 0.227 0.001 1.085 SI1 N1 #11 C1 19 8 1 0 121.365 122.759 -1.394 0.034 0.779 N1 SI1 #12 CL1 8 19 12 0 113.753 110.683 3.070 0.159 0.786 N1 SI1 #12 CL2 8 19 12 0 112.266 110.683 1.583 0.043 0.786 N1 SI1 #12 CL3 8 19 12 0 115.108 110.683 4.425 0.327 0.786 CL1 SI1 #12 CL2 12 19 12 0 106.562 104.597 1.965 0.073 0.879 CL1 SI1 #12 CL3 12 19 12 0 104.747 104.597 0.150 0.000 0.879 CL2 SI1 #12 CL3 12 19 12 0 103.453 104.597 -1.144 0.025 0.879 N1 C1 #16 C2 8 1 1 0 111.581 108.290 3.291 0.180 0.777 N1 C1 #16 C3 8 1 1 0 114.159 108.290 5.869 0.563 0.777 N1 C1 #16 C4 8 1 1 0 111.611 108.290 3.321 0.183 0.777 C2 C1 #16 C3 1 1 1 0 103.839 109.608 -5.769 0.646 0.851 C2 C1 #16 C4 1 1 1 0 107.632 109.608 -1.976 0.074 0.851 C3 C1 #16 C4 1 1 1 0 107.526 109.608 -2.082 0.082 0.851 H1 C2 #17 H2 5 1 5 0 105.313 108.836 -3.523 0.144 0.516 H1 C2 #17 H3 5 1 5 0 109.196 108.836 0.360 0.001 0.516 H1 C2 #17 C1 5 1 1 0 112.251 110.549 1.702 0.040 0.636 H2 C2 #17 H3 5 1 5 0 106.850 108.836 -1.986 0.045 0.516 H2 C2 #17 C1 5 1 1 0 111.259 110.549 0.710 0.007 0.636 H3 C2 #17 C1 5 1 1 0 111.642 110.549 1.093 0.017 0.636 H4 C3 #18 H5 5 1 5 0 109.218 108.836 0.382 0.002 0.516 H4 C3 #18 H6 5 1 5 0 106.655 108.836 -2.181 0.055 0.516 H4 C3 #18 C1 5 1 1 0 111.339 110.549 0.790 0.009 0.636 H5 C3 #18 H6 5 1 5 0 105.513 108.836 -3.323 0.128 0.516 H5 C3 #18 C1 5 1 1 0 112.819 110.549 2.270 0.071 0.636 H6 C3 #18 C1 5 1 1 0 110.958 110.549 0.409 0.002 0.636 H7 C4 #19 H8 5 1 5 0 106.864 108.836 -1.972 0.045 0.516 H7 C4 #19 H9 5 1 5 0 106.715 108.836 -2.121 0.052 0.516 H7 C4 #19 C1 5 1 1 0 110.732 110.549 0.183 0.000 0.636 H8 C4 #19 H9 5 1 5 0 107.846 108.836 -0.990 0.011 0.516 H8 C4 #19 C1 5 1 1 0 112.237 110.549 1.688 0.039 0.636 H9 C4 #19 C1 5 1 1 0 112.142 110.549 1.593 0.035 0.636 S1 N1F #20 SI1F 15 8 19 0 113.629 125.674 -12.045 2.914 0.845 S1 N1F #20 C1F 15 8 1 0 118.507 118.283 0.224 0.001 1.085 SI1F N1F #20 C1F 19 8 1 0 121.365 122.759 -1.394 0.033 0.779 N1F SI1F #21 CL1F 8 19 12 0 113.755 110.683 3.072 0.159 0.786 N1F SI1F #21 CL2F 8 19 12 0 112.263 110.683 1.580 0.043 0.786 N1F SI1F #21 CL3F 8 19 12 0 115.112 110.683 4.429 0.328 0.786 CL1F SI1F #21 CL2F 12 19 12 0 106.558 104.597 1.961 0.073 0.879 CL1F SI1F #21 CL3F 12 19 12 0 104.746 104.597 0.149 0.000 0.879 CL2F SI1F #21 CL3F 12 19 12 0 103.455 104.597 -1.142 0.025 0.879 N1F C1F #22 C2F 8 1 1 0 111.575 108.290 3.285 0.180 0.777 N1F C1F #22 C3F 8 1 1 0 114.161 108.290 5.871 0.563 0.777 N1F C1F #22 C4F 8 1 1 0 111.610 108.290 3.320 0.183 0.777 C2F C1F #22 C3F 1 1 1 0 103.845 109.608 -5.763 0.645 0.851 C2F C1F #22 C4F 1 1 1 0 107.628 109.608 -1.980 0.074 0.851 C3F C1F #22 C4F 1 1 1 0 107.528 109.608 -2.080 0.082 0.851 C1F C2F #26 H1F 1 1 5 0 112.259 110.549 1.710 0.040 0.636 C1F C2F #26 H2F 1 1 5 0 111.254 110.549 0.705 0.007 0.636 C1F C2F #26 H3F 1 1 5 0 111.646 110.549 1.097 0.017 0.636 H1F C2F #26 H2F 5 1 5 0 105.311 108.836 -3.525 0.144 0.516 H1F C2F #26 H3F 5 1 5 0 109.197 108.836 0.361 0.001 0.516 H2F C2F #26 H3F 5 1 5 0 106.842 108.836 -1.994 0.046 0.516 C1F C3F #27 H4F 1 1 5 0 111.335 110.549 0.786 0.009 0.636 C1F C3F #27 H5F 1 1 5 0 112.818 110.549 2.269 0.071 0.636 C1F C3F #27 H6F 1 1 5 0 110.956 110.549 0.407 0.002 0.636 H4F C3F #27 H5F 5 1 5 0 109.217 108.836 0.381 0.002 0.516 H4F C3F #27 H6F 5 1 5 0 106.658 108.836 -2.178 0.054 0.516 H5F C3F #27 H6F 5 1 5 0 105.517 108.836 -3.319 0.127 0.516 C1F C4F #28 H7F 1 1 5 0 110.734 110.549 0.185 0.000 0.636 C1F C4F #28 H8F 1 1 5 0 112.232 110.549 1.683 0.039 0.636 C1F C4F #28 H9F 1 1 5 0 112.152 110.549 1.603 0.035 0.636 H7F C4F #28 H8F 5 1 5 0 106.858 108.836 -1.978 0.045 0.516 H7F C4F #28 H9F 5 1 5 0 106.718 108.836 -2.118 0.051 0.516 H8F C4F #28 H9F 5 1 5 0 107.842 108.836 -0.994 0.011 0.516 TOTAL ANGLE STRAIN ENERGY = 12.8244 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #10 N1F 8 15 8 0 110.303 5.160 0.060 0.233 0.300 N1F S1 #10 N1 8 15 8 0 110.303 5.160 0.060 0.234 0.300 S1 N1 #11 SI1 15 8 19 0 113.629 -12.045 0.060 -0.907 0.500 SI1 N1 #11 S1 19 8 15 0 113.629 -12.045 0.079 -1.188 0.500 S1 N1 #11 C1 15 8 1 0 118.510 0.227 0.060 0.017 0.500 C1 N1 #11 S1 1 8 15 0 118.510 0.227 0.076 0.013 0.300 SI1 N1 #11 C1 19 8 1 0 121.365 -1.394 0.079 -0.138 0.500 C1 N1 #11 SI1 1 8 19 0 121.365 -1.394 0.076 -0.080 0.300 N1 SI1 #12 CL1 8 19 12 0 113.753 3.070 0.079 0.151 0.250 CL1 SI1 #12 N1 12 19 8 0 113.753 3.070 -0.008 -0.016 0.250 N1 SI1 #12 CL2 8 19 12 0 112.266 1.583 0.079 0.078 0.250 CL2 SI1 #12 N1 12 19 8 0 112.266 1.583 -0.003 -0.003 0.250 N1 SI1 #12 CL3 8 19 12 0 115.108 4.425 0.079 0.218 0.250 CL3 SI1 #12 N1 12 19 8 0 115.108 4.425 0.002 0.006 0.250 CL1 SI1 #12 CL2 12 19 12 0 106.562 1.965 -0.008 -0.010 0.250 CL2 SI1 #12 CL1 12 19 12 0 106.562 1.965 -0.003 -0.004 0.250 CL1 SI1 #12 CL3 12 19 12 0 104.747 0.150 -0.008 -0.001 0.250 CL3 SI1 #12 CL1 12 19 12 0 104.747 0.150 0.002 0.000 0.250 CL2 SI1 #12 CL3 12 19 12 0 103.453 -1.144 -0.003 0.002 0.250 CL3 SI1 #12 CL2 12 19 12 0 103.453 -1.144 0.002 -0.001 0.250 N1 C1 #16 C2 8 1 1 0 111.581 3.291 0.076 0.177 0.282 C2 C1 #16 N1 1 1 8 0 111.581 3.291 0.042 0.048 0.136 N1 C1 #16 C3 8 1 1 0 114.159 5.869 0.076 0.315 0.282 C3 C1 #16 N1 1 1 8 0 114.159 5.869 0.046 0.093 0.136 N1 C1 #16 C4 8 1 1 0 111.611 3.321 0.076 0.178 0.282 C4 C1 #16 N1 1 1 8 0 111.611 3.321 0.040 0.045 0.136 C2 C1 #16 C3 1 1 1 0 103.839 -5.769 0.042 -0.126 0.206 C3 C1 #16 C2 1 1 1 0 103.839 -5.769 0.046 -0.138 0.206 C2 C1 #16 C4 1 1 1 0 107.632 -1.976 0.042 -0.043 0.206 C4 C1 #16 C2 1 1 1 0 107.632 -1.976 0.040 -0.041 0.206 C3 C1 #16 C4 1 1 1 0 107.526 -2.082 0.046 -0.050 0.206 C4 C1 #16 C3 1 1 1 0 107.526 -2.082 0.040 -0.043 0.206 H1 C2 #17 H2 5 1 5 0 105.313 -3.523 -0.003 0.003 0.115 H2 C2 #17 H1 5 1 5 0 105.313 -3.523 0.004 -0.004 0.115 H1 C2 #17 H3 5 1 5 0 109.196 0.360 -0.003 0.000 0.115 H3 C2 #17 H1 5 1 5 0 109.196 0.360 0.002 0.000 0.115 H1 C2 #17 C1 5 1 1 0 112.251 1.702 -0.003 -0.001 0.070 C1 C2 #17 H1 1 1 5 0 112.251 1.702 0.042 0.041 0.227 H2 C2 #17 H3 5 1 5 0 106.850 -1.986 0.004 -0.002 0.115 H3 C2 #17 H2 5 1 5 0 106.850 -1.986 0.002 -0.001 0.115 H2 C2 #17 C1 5 1 1 0 111.259 0.710 0.004 0.001 0.070 C1 C2 #17 H2 1 1 5 0 111.259 0.710 0.042 0.017 0.227 H3 C2 #17 C1 5 1 1 0 111.642 1.093 0.002 0.000 0.070 C1 C2 #17 H3 1 1 5 0 111.642 1.093 0.042 0.026 0.227 H4 C3 #18 H5 5 1 5 0 109.218 0.382 0.003 0.000 0.115 H5 C3 #18 H4 5 1 5 0 109.218 0.382 0.001 0.000 0.115 H4 C3 #18 H6 5 1 5 0 106.655 -2.181 0.003 -0.002 0.115 H6 C3 #18 H4 5 1 5 0 106.655 -2.181 0.005 -0.003 0.115 H4 C3 #18 C1 5 1 1 0 111.339 0.790 0.003 0.000 0.070 C1 C3 #18 H4 1 1 5 0 111.339 0.790 0.046 0.021 0.227 H5 C3 #18 H6 5 1 5 0 105.513 -3.323 0.001 -0.001 0.115 H6 C3 #18 H5 5 1 5 0 105.513 -3.323 0.005 -0.004 0.115 H5 C3 #18 C1 5 1 1 0 112.819 2.270 0.001 0.000 0.070 C1 C3 #18 H5 1 1 5 0 112.819 2.270 0.046 0.060 0.227 H6 C3 #18 C1 5 1 1 0 110.958 0.409 0.005 0.000 0.070 C1 C3 #18 H6 1 1 5 0 110.958 0.409 0.046 0.011 0.227 H7 C4 #19 H8 5 1 5 0 106.864 -1.972 0.004 -0.002 0.115 H8 C4 #19 H7 5 1 5 0 106.864 -1.972 0.000 0.000 0.115 H7 C4 #19 H9 5 1 5 0 106.715 -2.121 0.004 -0.002 0.115 H9 C4 #19 H7 5 1 5 0 106.715 -2.121 0.002 -0.001 0.115 H7 C4 #19 C1 5 1 1 0 110.732 0.183 0.004 0.000 0.070 C1 C4 #19 H7 1 1 5 0 110.732 0.183 0.040 0.004 0.227 H8 C4 #19 H9 5 1 5 0 107.846 -0.990 0.000 0.000 0.115 H9 C4 #19 H8 5 1 5 0 107.846 -0.990 0.002 0.000 0.115 H8 C4 #19 C1 5 1 1 0 112.237 1.688 0.000 0.000 0.070 C1 C4 #19 H8 1 1 5 0 112.237 1.688 0.040 0.038 0.227 H9 C4 #19 C1 5 1 1 0 112.142 1.593 0.002 0.000 0.070 C1 C4 #19 H9 1 1 5 0 112.142 1.593 0.040 0.036 0.227 S1 N1F #20 SI1F 15 8 19 0 113.629 -12.045 0.060 -0.908 0.500 SI1F N1F #20 S1 19 8 15 0 113.629 -12.045 0.078 -1.187 0.500 S1 N1F #20 C1F 15 8 1 0 118.507 0.224 0.060 0.017 0.500 C1F N1F #20 S1 1 8 15 0 118.507 0.224 0.076 0.013 0.300 SI1F N1F #20 C1F 19 8 1 0 121.365 -1.394 0.078 -0.137 0.500 C1F N1F #20 SI1F 1 8 19 0 121.365 -1.394 0.076 -0.080 0.300 N1F SI1F #21 CL1F 8 19 12 0 113.755 3.072 0.078 0.151 0.250 CL1F SI1F #21 N1F 12 19 8 0 113.755 3.072 -0.008 -0.016 0.250 N1F SI1F #21 CL2F 8 19 12 0 112.263 1.580 0.078 0.078 0.250 CL2F SI1F #21 N1F 12 19 8 0 112.263 1.580 -0.003 -0.003 0.250 N1F SI1F #21 CL3F 8 19 12 0 115.112 4.429 0.078 0.218 0.250 CL3F SI1F #21 N1F 12 19 8 0 115.112 4.429 0.002 0.006 0.250 CL1F SI1F #21 CL2F 12 19 12 0 106.558 1.961 -0.008 -0.010 0.250 CL2F SI1F #21 CL1F 12 19 12 0 106.558 1.961 -0.003 -0.004 0.250 CL1F SI1F #21 CL3F 12 19 12 0 104.746 0.149 -0.008 -0.001 0.250 CL3F SI1F #21 CL1F 12 19 12 0 104.746 0.149 0.002 0.000 0.250 CL2F SI1F #21 CL3F 12 19 12 0 103.455 -1.142 -0.003 0.002 0.250 CL3F SI1F #21 CL2F 12 19 12 0 103.455 -1.142 0.002 -0.001 0.250 N1F C1F #22 C2F 8 1 1 0 111.575 3.285 0.076 0.176 0.282 C2F C1F #22 N1F 1 1 8 0 111.575 3.285 0.042 0.047 0.136 N1F C1F #22 C3F 8 1 1 0 114.161 5.871 0.076 0.315 0.282 C3F C1F #22 N1F 1 1 8 0 114.161 5.871 0.046 0.093 0.136 N1F C1F #22 C4F 8 1 1 0 111.610 3.320 0.076 0.178 0.282 C4F C1F #22 N1F 1 1 8 0 111.610 3.320 0.040 0.045 0.136 C2F C1F #22 C3F 1 1 1 0 103.845 -5.763 0.042 -0.126 0.206 C3F C1F #22 C2F 1 1 1 0 103.845 -5.763 0.046 -0.138 0.206 C2F C1F #22 C4F 1 1 1 0 107.628 -1.980 0.042 -0.043 0.206 C4F C1F #22 C2F 1 1 1 0 107.628 -1.980 0.040 -0.041 0.206 C3F C1F #22 C4F 1 1 1 0 107.528 -2.080 0.046 -0.050 0.206 C4F C1F #22 C3F 1 1 1 0 107.528 -2.080 0.040 -0.043 0.206 C1F C2F #26 H1F 1 1 5 0 112.259 1.710 0.042 0.041 0.227 H1F C2F #26 C1F 5 1 1 0 112.259 1.710 -0.003 -0.001 0.070 C1F C2F #26 H2F 1 1 5 0 111.254 0.705 0.042 0.017 0.227 H2F C2F #26 C1F 5 1 1 0 111.254 0.705 0.004 0.001 0.070 C1F C2F #26 H3F 1 1 5 0 111.646 1.097 0.042 0.026 0.227 H3F C2F #26 C1F 5 1 1 0 111.646 1.097 0.001 0.000 0.070 H1F C2F #26 H2F 5 1 5 0 105.311 -3.525 -0.003 0.003 0.115 H2F C2F #26 H1F 5 1 5 0 105.311 -3.525 0.004 -0.005 0.115 H1F C2F #26 H3F 5 1 5 0 109.197 0.361 -0.003 0.000 0.115 H3F C2F #26 H1F 5 1 5 0 109.197 0.361 0.001 0.000 0.115 H2F C2F #26 H3F 5 1 5 0 106.842 -1.994 0.004 -0.003 0.115 H3F C2F #26 H2F 5 1 5 0 106.842 -1.994 0.001 -0.001 0.115 C1F C3F #27 H4F 1 1 5 0 111.335 0.786 0.046 0.021 0.227 H4F C3F #27 C1F 5 1 1 0 111.335 0.786 0.003 0.000 0.070 C1F C3F #27 H5F 1 1 5 0 112.818 2.269 0.046 0.060 0.227 H5F C3F #27 C1F 5 1 1 0 112.818 2.269 0.001 0.000 0.070 C1F C3F #27 H6F 1 1 5 0 110.956 0.407 0.046 0.011 0.227 H6F C3F #27 C1F 5 1 1 0 110.956 0.407 0.005 0.000 0.070 H4F C3F #27 H5F 5 1 5 0 109.217 0.381 0.003 0.000 0.115 H5F C3F #27 H4F 5 1 5 0 109.217 0.381 0.001 0.000 0.115 H4F C3F #27 H6F 5 1 5 0 106.658 -2.178 0.003 -0.002 0.115 H6F C3F #27 H4F 5 1 5 0 106.658 -2.178 0.005 -0.003 0.115 H5F C3F #27 H6F 5 1 5 0 105.517 -3.319 0.001 -0.001 0.115 H6F C3F #27 H5F 5 1 5 0 105.517 -3.319 0.005 -0.004 0.115 C1F C4F #28 H7F 1 1 5 0 110.734 0.185 0.040 0.004 0.227 H7F C4F #28 C1F 5 1 1 0 110.734 0.185 0.004 0.000 0.070 C1F C4F #28 H8F 1 1 5 0 112.232 1.683 0.040 0.038 0.227 H8F C4F #28 C1F 5 1 1 0 112.232 1.683 0.000 0.000 0.070 C1F C4F #28 H9F 1 1 5 0 112.152 1.603 0.040 0.036 0.227 H9F C4F #28 C1F 5 1 1 0 112.152 1.603 0.002 0.000 0.070 H7F C4F #28 H8F 5 1 5 0 106.858 -1.978 0.004 -0.002 0.115 H8F C4F #28 H7F 5 1 5 0 106.858 -1.978 0.000 0.000 0.115 H7F C4F #28 H9F 5 1 5 0 106.718 -2.118 0.004 -0.002 0.115 H9F C4F #28 H7F 5 1 5 0 106.718 -2.118 0.002 -0.001 0.115 H8F C4F #28 H9F 5 1 5 0 107.842 -0.994 0.000 0.000 0.115 H9F C4F #28 H8F 5 1 5 0 107.842 -0.994 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.9562 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 SI1 C1 #16 15 8 19 1 -24.238 0.000 0.000 S1 N1 C1 SI1 #12 15 8 1 19 25.341 0.000 0.000 SI1 N1 C1 S1 #10 19 8 1 15 -26.134 0.000 0.000 S1 N1F SI1F C1F #22 15 8 19 1 -24.243 0.000 0.000 S1 N1F C1F SI1F #21 15 8 1 19 25.346 0.000 0.000 SI1F N1F C1F S1 #10 19 8 1 15 -26.140 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ H1 C2 #17 C1 #16 N1 5 1 1 8 0 -72.584 -1.572 -0.744 -1.235 0.337 H1 C2 #17 C1 #16 C3 5 1 1 1 0 164.000 0.008 0.639 -0.630 0.264 H1 C2 #17 C1 #16 C4 5 1 1 1 0 50.189 0.169 0.639 -0.630 0.264 H2 C2 #17 C1 #16 N1 5 1 1 8 0 169.684 -0.022 -0.744 -1.235 0.337 H2 C2 #17 C1 #16 C3 5 1 1 1 0 46.267 0.244 0.639 -0.630 0.264 H2 C2 #17 C1 #16 C4 5 1 1 1 0 -67.543 -0.086 0.639 -0.630 0.264 H3 C2 #17 C1 #16 N1 5 1 1 8 0 50.409 -1.322 -0.744 -1.235 0.337 H3 C2 #17 C1 #16 C3 5 1 1 1 0 -73.007 -0.134 0.639 -0.630 0.264 H3 C2 #17 C1 #16 C4 5 1 1 1 0 173.182 0.002 0.639 -0.630 0.264 H4 C3 #18 C1 #16 N1 5 1 1 8 0 -57.333 -1.446 -0.744 -1.235 0.337 H4 C3 #18 C1 #16 C2 5 1 1 1 0 64.380 -0.051 0.639 -0.630 0.264 H4 C3 #18 C1 #16 C4 5 1 1 1 0 178.268 0.000 0.639 -0.630 0.264 H5 C3 #18 C1 #16 N1 5 1 1 8 0 65.880 -1.545 -0.744 -1.235 0.337 H5 C3 #18 C1 #16 C2 5 1 1 1 0 -172.406 0.002 0.639 -0.630 0.264 H5 C3 #18 C1 #16 C4 5 1 1 1 0 -58.518 0.029 0.639 -0.630 0.264 H6 C3 #18 C1 #16 N1 5 1 1 8 0 -175.963 -0.003 -0.744 -1.235 0.337 H6 C3 #18 C1 #16 C2 5 1 1 1 0 -54.249 0.097 0.639 -0.630 0.264 H6 C3 #18 C1 #16 C4 5 1 1 1 0 59.638 0.012 0.639 -0.630 0.264 H7 C4 #19 C1 #16 N1 5 1 1 8 0 178.117 -0.001 -0.744 -1.235 0.337 H7 C4 #19 C1 #16 C2 5 1 1 1 0 55.362 0.079 0.639 -0.630 0.264 H7 C4 #19 C1 #16 C3 5 1 1 1 0 -55.957 0.069 0.639 -0.630 0.264 H8 C4 #19 C1 #16 N1 5 1 1 8 0 -62.552 -1.515 -0.744 -1.235 0.337 H8 C4 #19 C1 #16 C2 5 1 1 1 0 174.694 0.001 0.639 -0.630 0.264 H8 C4 #19 C1 #16 C3 5 1 1 1 0 63.374 -0.039 0.639 -0.630 0.264 H9 C4 #19 C1 #16 N1 5 1 1 8 0 59.036 -1.471 -0.744 -1.235 0.337 H9 C4 #19 C1 #16 C2 5 1 1 1 0 -63.719 -0.043 0.639 -0.630 0.264 H9 C4 #19 C1 #16 C3 5 1 1 1 0 -175.038 0.001 0.639 -0.630 0.264 S1 N1 #11 SI1 #12 CL1 15 8 19 12 0 100.099 0.169 0.000 0.000 0.225 S1 N1 #11 SI1 #12 CL2 15 8 19 12 0 -138.789 0.175 0.000 0.000 0.225 S1 N1 #11 SI1 #12 CL3 15 8 19 12 0 -20.788 0.165 0.000 0.000 0.225 S1 N1 #11 C1 #16 C2 15 8 1 1 0 56.628 -0.205 0.000 -0.300 0.500 S1 N1 #11 C1 #16 C3 15 8 1 1 0 173.972 0.009 0.000 -0.300 0.500 S1 N1 #11 C1 #16 C4 15 8 1 1 0 -63.841 -0.237 0.000 -0.300 0.500 S1 N1F #20 SI1F #21 CL1F 15 8 19 12 0 100.098 0.169 0.000 0.000 0.225 S1 N1F #20 SI1F #21 CL2F 15 8 19 12 0 -138.796 0.175 0.000 0.000 0.225 S1 N1F #20 SI1F #21 CL3F 15 8 19 12 0 -20.793 0.165 0.000 0.000 0.225 S1 N1F #20 C1F #22 C2F 15 8 1 1 0 56.626 -0.205 0.000 -0.300 0.500 S1 N1F #20 C1F #22 C3F 15 8 1 1 0 173.975 0.009 0.000 -0.300 0.500 S1 N1F #20 C1F #22 C4F 15 8 1 1 0 -63.832 -0.237 0.000 -0.300 0.500 N1 S1 #10 N1F #20 SI1F 8 15 8 19 0 131.192 0.389 0.000 0.000 0.424 N1 S1 #10 N1F #20 C1F 8 15 8 1 0 -76.664 0.076 0.000 0.000 0.424 SI1 N1 #11 S1 #10 N1F 19 8 15 8 0 131.196 0.389 0.000 0.000 0.424 SI1 N1 #11 C1 #16 C2 19 8 1 1 0 -153.455 0.145 0.000 -0.300 0.500 SI1 N1 #11 C1 #16 C3 19 8 1 1 0 -36.111 0.067 0.000 -0.300 0.500 SI1 N1 #11 C1 #16 C4 19 8 1 1 0 86.076 -0.100 0.000 -0.300 0.500 CL1 SI1 #12 N1 #11 C1 12 19 8 1 0 -51.164 0.012 0.000 0.000 0.225 CL2 SI1 #12 N1 #11 C1 12 19 8 1 0 69.947 0.015 0.000 0.000 0.225 CL3 SI1 #12 N1 #11 C1 12 19 8 1 0 -172.051 0.010 0.000 0.000 0.225 C1 N1 #11 S1 #10 N1F 1 8 15 8 0 -76.656 0.076 0.000 0.000 0.424 N1F C1F #22 C2F #26 H1F 8 1 1 5 0 -72.587 -1.572 -0.744 -1.235 0.337 N1F C1F #22 C2F #26 H2F 8 1 1 5 0 169.680 -0.022 -0.744 -1.235 0.337 N1F C1F #22 C2F #26 H3F 8 1 1 5 0 50.417 -1.322 -0.744 -1.235 0.337 N1F C1F #22 C3F #27 H4F 8 1 1 5 0 -57.331 -1.446 -0.744 -1.235 0.337 N1F C1F #22 C3F #27 H5F 8 1 1 5 0 65.880 -1.545 -0.744 -1.235 0.337 N1F C1F #22 C3F #27 H6F 8 1 1 5 0 -175.960 -0.003 -0.744 -1.235 0.337 N1F C1F #22 C4F #28 H7F 8 1 1 5 0 178.118 -0.001 -0.744 -1.235 0.337 N1F C1F #22 C4F #28 H8F 8 1 1 5 0 -62.561 -1.515 -0.744 -1.235 0.337 N1F C1F #22 C4F #28 H9F 8 1 1 5 0 59.026 -1.471 -0.744 -1.235 0.337 SI1F N1F #20 C1F #22 C2F 19 8 1 1 0 -153.464 0.145 0.000 -0.300 0.500 SI1F N1F #20 C1F #22 C3F 19 8 1 1 0 -36.114 0.067 0.000 -0.300 0.500 SI1F N1F #20 C1F #22 C4F 19 8 1 1 0 86.078 -0.100 0.000 -0.300 0.500 C1F N1F #20 SI1F #21 CL1F 1 8 19 12 0 -51.159 0.012 0.000 0.000 0.225 C1F N1F #20 SI1F #21 CL2F 1 8 19 12 0 69.947 0.015 0.000 0.000 0.225 C1F N1F #20 SI1F #21 CL3F 1 8 19 12 0 -172.050 0.010 0.000 0.000 0.225 C2F C1F #22 C3F #27 H4F 1 1 1 5 0 64.381 -0.051 0.639 -0.630 0.264 C2F C1F #22 C3F #27 H5F 1 1 1 5 0 -172.408 0.002 0.639 -0.630 0.264 C2F C1F #22 C3F #27 H6F 1 1 1 5 0 -54.248 0.097 0.639 -0.630 0.264 C2F C1F #22 C4F #28 H7F 1 1 1 5 0 55.375 0.078 0.639 -0.630 0.264 C2F C1F #22 C4F #28 H8F 1 1 1 5 0 174.696 0.001 0.639 -0.630 0.264 C2F C1F #22 C4F #28 H9F 1 1 1 5 0 -63.718 -0.043 0.639 -0.630 0.264 C3F C1F #22 C2F #26 H1F 1 1 1 5 0 163.993 0.008 0.639 -0.630 0.264 C3F C1F #22 C2F #26 H2F 1 1 1 5 0 46.260 0.244 0.639 -0.630 0.264 C3F C1F #22 C2F #26 H3F 1 1 1 5 0 -73.003 -0.134 0.639 -0.630 0.264 C3F C1F #22 C4F #28 H7F 1 1 1 5 0 -55.951 0.069 0.639 -0.630 0.264 C3F C1F #22 C4F #28 H8F 1 1 1 5 0 63.370 -0.039 0.639 -0.630 0.264 C3F C1F #22 C4F #28 H9F 1 1 1 5 0 -175.043 0.001 0.639 -0.630 0.264 C4F C1F #22 C2F #26 H1F 1 1 1 5 0 50.178 0.170 0.639 -0.630 0.264 C4F C1F #22 C2F #26 H2F 1 1 1 5 0 -67.554 -0.086 0.639 -0.630 0.264 C4F C1F #22 C2F #26 H3F 1 1 1 5 0 173.182 0.002 0.639 -0.630 0.264 C4F C1F #22 C3F #27 H4F 1 1 1 5 0 178.267 0.000 0.639 -0.630 0.264 C4F C1F #22 C3F #27 H5F 1 1 1 5 0 -58.522 0.029 0.639 -0.630 0.264 C4F C1F #22 C3F #27 H6F 1 1 1 5 0 59.638 0.012 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = -15.6967 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -26.919 31.677 94.867 -63.190 -42.899 -15.697 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H4 #4 H2 #2 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022 H4 #4 H3 #3 2.623 0.004 0.101 -0.097 0.000 2.970 0.022 H6 #6 H2 #2 2.264 0.269 0.520 -0.250 0.000 2.970 0.022 H6 #6 H3 #3 3.107 -0.020 0.012 -0.032 0.000 2.970 0.022 H7 #7 H1 #1 2.914 -0.021 0.028 -0.049 0.000 2.970 0.022 H7 #7 H2 #2 2.567 0.019 0.130 -0.112 0.000 2.970 0.022 H7 #7 H5 #5 3.034 -0.021 0.016 -0.037 0.000 2.970 0.022 H7 #7 H6 #6 2.487 0.051 0.188 -0.137 0.000 2.970 0.022 H8 #8 H5 #5 2.600 0.009 0.112 -0.103 0.000 2.970 0.022 H8 #8 H6 #6 3.138 -0.019 0.011 -0.030 0.000 2.970 0.022 H9 #9 H1 #1 2.529 0.032 0.155 -0.123 0.000 2.970 0.022 S1 #10 H1 #1 3.012 0.514 1.012 -0.498 0.000 3.929 0.044 S1 #10 H2 #2 4.292 -0.036 0.014 -0.050 0.000 3.929 0.044 S1 #10 H3 #3 3.424 0.026 0.244 -0.218 0.000 3.929 0.044 S1 #10 H7 #7 4.289 -0.036 0.014 -0.050 0.000 3.929 0.044 S1 #10 H8 #8 3.709 -0.038 0.092 -0.130 0.000 3.929 0.044 S1 #10 H9 #9 2.953 0.675 1.241 -0.566 0.000 3.929 0.044 N1 #11 H1 #1 2.924 0.174 0.416 -0.241 0.000 3.667 0.028 N1 #11 H2 #2 3.495 -0.025 0.051 -0.076 0.000 3.667 0.028 N1 #11 H3 #3 2.745 0.442 0.803 -0.361 0.000 3.667 0.028 N1 #11 H4 #4 2.845 0.269 0.557 -0.288 0.000 3.667 0.028 N1 #11 H5 #5 2.930 0.168 0.406 -0.238 0.000 3.667 0.028 N1 #11 H6 #6 3.529 -0.026 0.045 -0.071 0.000 3.667 0.028 N1 #11 H7 #7 3.496 -0.025 0.051 -0.076 0.000 3.667 0.028 N1 #11 H8 #8 2.843 0.272 0.561 -0.289 0.000 3.667 0.028 N1 #11 H9 #9 2.815 0.314 0.621 -0.307 0.000 3.667 0.028 SI1 #12 H1 #1 4.682 -0.027 0.011 -0.038 0.000 4.290 0.033 SI1 #12 H3 #3 4.273 -0.033 0.035 -0.068 0.000 4.290 0.033 SI1 #12 H4 #4 3.353 0.289 0.619 -0.330 0.000 4.290 0.033 SI1 #12 H5 #5 2.982 1.274 1.973 -0.699 0.000 4.290 0.033 SI1 #12 H6 #6 4.295 -0.033 0.033 -0.066 0.000 4.290 0.033 SI1 #12 H7 #7 4.594 -0.029 0.014 -0.043 0.000 4.290 0.033 SI1 #12 H8 #8 3.387 0.247 0.556 -0.309 0.000 4.290 0.033 SI1 #12 H9 #9 4.071 -0.029 0.065 -0.094 0.000 4.290 0.033 CL1 #13 H5 #5 3.058 0.180 0.550 -0.371 0.000 3.713 0.053 CL1 #13 H8 #8 2.857 0.575 1.149 -0.574 0.000 3.713 0.053 CL1 #13 H9 #9 4.187 -0.037 0.011 -0.048 0.000 3.713 0.053 CL1 #13 S1 #10 4.217 -0.266 0.285 -0.551 -0.734 4.240 0.266 CL2 #14 H4 #4 2.955 0.342 0.804 -0.463 0.000 3.713 0.053 CL2 #14 H5 #5 3.078 0.156 0.511 -0.355 0.000 3.713 0.053 CL2 #14 S1 #10 4.584 -0.222 0.097 -0.319 -0.676 4.240 0.266 CL3 #15 S1 #10 3.404 1.487 3.701 -2.214 -0.907 4.240 0.266 C1 #16 CL1 #13 3.697 -0.082 0.385 -0.467 -6.642 4.017 0.136 C1 #16 CL2 #14 3.848 -0.126 0.234 -0.360 -6.384 4.017 0.136 C1 #16 CL3 #15 4.670 -0.082 0.019 -0.101 -5.272 4.017 0.136 C2 #17 H4 #4 2.716 0.402 0.749 -0.347 0.000 3.599 0.028 C2 #17 H5 #5 3.437 -0.026 0.050 -0.076 0.000 3.599 0.028 C2 #17 H6 #6 2.624 0.623 1.057 -0.433 0.000 3.599 0.028 C2 #17 H7 #7 2.702 0.432 0.791 -0.359 0.000 3.599 0.028 C2 #17 H8 #8 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028 C2 #17 H9 #9 2.791 0.274 0.566 -0.292 0.000 3.599 0.028 C2 #17 S1 #10 3.232 1.306 2.663 -1.357 0.000 4.180 0.128 C2 #17 SI1 #12 4.176 -0.077 0.266 -0.343 0.000 4.490 0.107 C3 #18 H1 #1 3.417 -0.025 0.054 -0.079 0.000 3.599 0.028 C3 #18 H2 #2 2.564 0.818 1.321 -0.503 0.000 3.599 0.028 C3 #18 H3 #3 2.797 0.265 0.553 -0.288 0.000 3.599 0.028 C3 #18 H7 #7 2.707 0.421 0.776 -0.355 0.000 3.599 0.028 C3 #18 H8 #8 2.789 0.277 0.570 -0.293 0.000 3.599 0.028 C3 #18 H9 #9 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 C3 #18 S1 #10 4.171 -0.128 0.132 -0.260 0.000 4.180 0.128 C3 #18 SI1 #12 3.221 2.874 4.703 -1.829 0.000 4.490 0.107 C3 #18 CL1 #13 3.797 -0.116 0.276 -0.392 0.000 4.017 0.136 C3 #18 CL2 #14 3.377 0.288 1.128 -0.840 0.000 4.017 0.136 C4 #19 H1 #1 2.684 0.471 0.847 -0.375 0.000 3.599 0.028 C4 #19 H2 #2 2.813 0.244 0.522 -0.278 0.000 3.599 0.028 C4 #19 H3 #3 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 C4 #19 H4 #4 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 C4 #19 H5 #5 2.760 0.323 0.636 -0.314 0.000 3.599 0.028 C4 #19 H6 #6 2.743 0.352 0.679 -0.326 0.000 3.599 0.028 C4 #19 S1 #10 3.304 0.932 2.110 -1.178 0.000 4.180 0.128 C4 #19 SI1 #12 3.635 0.514 1.357 -0.843 0.000 4.490 0.107 C4 #19 CL1 #13 3.670 -0.069 0.421 -0.490 0.000 4.017 0.136 N1F #20 H1 #1 2.804 0.332 0.648 -0.316 0.000 3.667 0.028 N1F #20 H3 #3 3.028 0.090 0.282 -0.192 0.000 3.667 0.028 N1F #20 H9 #9 3.957 -0.023 0.010 -0.034 0.000 3.667 0.028 N1F #20 SI1 #12 4.218 -0.087 0.269 -0.355 -53.912 4.516 0.114 N1F #20 CL3 #15 4.576 -0.099 0.030 -0.128 16.845 4.059 0.141 N1F #20 C1 #16 3.549 -0.002 0.294 -0.297 -11.847 3.984 0.070 N1F #20 C2 #17 3.220 0.347 0.904 -0.557 0.000 3.984 0.070 N1F #20 C4 #19 4.342 -0.057 0.023 -0.079 0.000 3.984 0.070 SI1F #21 H1 #1 3.061 0.954 1.544 -0.591 0.000 4.290 0.033 SI1F #21 H3 #3 3.968 -0.022 0.089 -0.111 0.000 4.290 0.033 SI1F #21 H9 #9 4.252 -0.033 0.037 -0.071 0.000 4.290 0.033 SI1F #21 N1 #11 4.218 -0.087 0.269 -0.356 -53.914 4.516 0.114 SI1F #21 SI1 #12 5.755 -0.134 0.026 -0.160 121.488 4.835 0.251 SI1F #21 C1 #16 4.575 -0.105 0.084 -0.189 28.250 4.490 0.107 SI1F #21 C2 #17 3.925 0.050 0.563 -0.513 0.000 4.490 0.107 SI1F #21 C4 #19 4.946 -0.083 0.030 -0.113 0.000 4.490 0.107 C1F #22 H3 #3 3.588 -0.028 0.029 -0.057 0.000 3.599 0.028 C1F #22 N1 #11 3.549 -0.003 0.294 -0.297 -11.846 3.984 0.070 C1F #22 SI1 #12 4.575 -0.105 0.084 -0.189 28.249 4.490 0.107 C1F #22 CL3 #15 4.569 -0.091 0.025 -0.117 -7.184 4.017 0.136 C1F #22 C1 #16 4.490 -0.045 0.012 -0.057 5.333 3.938 0.068 C1F #22 C2 #17 4.159 -0.061 0.033 -0.095 0.000 3.938 0.068 CL1F #23 S1 #10 4.217 -0.266 0.285 -0.551 -0.734 4.240 0.266 CL1F #23 C1F #22 3.697 -0.082 0.385 -0.467 -6.642 4.017 0.136 CL2F #24 H1 #1 3.331 -0.010 0.203 -0.213 0.000 3.713 0.053 CL2F #24 H3 #3 4.026 -0.043 0.018 -0.062 0.000 3.713 0.053 CL2F #24 S1 #10 4.585 -0.222 0.097 -0.319 -0.676 4.240 0.266 CL2F #24 C2 #17 4.167 -0.129 0.085 -0.214 0.000 4.017 0.136 CL2F #24 C1F #22 3.848 -0.126 0.234 -0.360 -6.385 4.017 0.136 CL3F #25 H1 #1 3.122 0.111 0.435 -0.324 0.000 3.713 0.053 CL3F #25 H9 #9 3.286 0.006 0.239 -0.233 0.000 3.713 0.053 CL3F #25 S1 #10 3.404 1.486 3.700 -2.214 -0.907 4.240 0.266 CL3F #25 N1 #11 4.576 -0.099 0.030 -0.128 16.845 4.059 0.141 CL3F #25 C1 #16 4.569 -0.091 0.025 -0.117 -7.185 4.017 0.136 CL3F #25 C2 #17 4.146 -0.131 0.090 -0.221 0.000 4.017 0.136 CL3F #25 C4 #19 4.262 -0.121 0.063 -0.185 0.000 4.017 0.136 CL3F #25 C1F #22 4.670 -0.082 0.019 -0.101 -5.272 4.017 0.136 C2F #26 H3 #3 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028 C2F #26 S1 #10 3.232 1.307 2.664 -1.357 0.000 4.180 0.128 C2F #26 N1 #11 3.220 0.347 0.904 -0.557 0.000 3.984 0.070 C2F #26 SI1 #12 3.925 0.050 0.563 -0.513 0.000 4.490 0.107 C2F #26 CL2 #14 4.167 -0.129 0.085 -0.214 0.000 4.017 0.136 C2F #26 CL3 #15 4.146 -0.131 0.090 -0.221 0.000 4.017 0.136 C2F #26 C1 #16 4.159 -0.061 0.033 -0.095 0.000 3.938 0.068 C2F #26 C2 #17 4.013 -0.067 0.053 -0.120 0.000 3.938 0.068 C2F #26 SI1F #21 4.176 -0.077 0.266 -0.343 0.000 4.490 0.107 C3F #27 S1 #10 4.171 -0.128 0.132 -0.260 0.000 4.180 0.128 C3F #27 SI1F #21 3.221 2.873 4.702 -1.829 0.000 4.490 0.107 C3F #27 CL1F #23 3.797 -0.116 0.276 -0.392 0.000 4.017 0.136 C3F #27 CL2F #24 3.377 0.288 1.128 -0.840 0.000 4.017 0.136 C4F #28 S1 #10 3.304 0.932 2.110 -1.178 0.000 4.180 0.128 C4F #28 N1 #11 4.342 -0.057 0.023 -0.079 0.000 3.984 0.070 C4F #28 SI1 #12 4.946 -0.083 0.030 -0.113 0.000 4.490 0.107 C4F #28 CL3 #15 4.262 -0.121 0.063 -0.185 0.000 4.017 0.136 C4F #28 SI1F #21 3.635 0.514 1.357 -0.843 0.000 4.490 0.107 C4F #28 CL1F #23 3.670 -0.069 0.421 -0.490 0.000 4.017 0.136 H1F #29 S1 #10 3.012 0.514 1.012 -0.498 0.000 3.929 0.044 H1F #29 N1 #11 2.804 0.332 0.648 -0.316 0.000 3.667 0.028 H1F #29 SI1 #12 3.061 0.953 1.544 -0.591 0.000 4.290 0.033 H1F #29 CL2 #14 3.331 -0.010 0.203 -0.213 0.000 3.713 0.053 H1F #29 CL3 #15 3.122 0.111 0.435 -0.324 0.000 3.713 0.053 H1F #29 N1F #20 2.924 0.174 0.415 -0.241 0.000 3.667 0.028 H1F #29 SI1F #21 4.682 -0.027 0.011 -0.038 0.000 4.290 0.033 H1F #29 C3F #27 3.417 -0.025 0.054 -0.079 0.000 3.599 0.028 H1F #29 C4F #28 2.684 0.471 0.847 -0.375 0.000 3.599 0.028 H2F #30 S1 #10 4.292 -0.036 0.014 -0.050 0.000 3.929 0.044 H2F #30 N1F #20 3.495 -0.025 0.051 -0.076 0.000 3.667 0.028 H2F #30 C3F #27 2.564 0.818 1.321 -0.503 0.000 3.599 0.028 H2F #30 C4F #28 2.813 0.244 0.522 -0.278 0.000 3.599 0.028 H3F #31 H3 #3 2.334 0.173 0.379 -0.206 0.000 2.970 0.022 H3F #31 S1 #10 3.424 0.026 0.244 -0.218 0.000 3.929 0.044 H3F #31 N1 #11 3.028 0.090 0.282 -0.192 0.000 3.667 0.028 H3F #31 SI1 #12 3.968 -0.022 0.089 -0.111 0.000 4.290 0.033 H3F #31 CL2 #14 4.025 -0.043 0.018 -0.062 0.000 3.713 0.053 H3F #31 C1 #16 3.588 -0.028 0.029 -0.057 0.000 3.599 0.028 H3F #31 C2 #17 3.243 -0.008 0.103 -0.111 0.000 3.599 0.028 H3F #31 N1F #20 2.745 0.442 0.803 -0.361 0.000 3.667 0.028 H3F #31 SI1F #21 4.273 -0.033 0.035 -0.068 0.000 4.290 0.033 H3F #31 C3F #27 2.797 0.265 0.553 -0.288 0.000 3.599 0.028 H3F #31 C4F #28 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H4F #32 N1F #20 2.845 0.270 0.557 -0.288 0.000 3.667 0.028 H4F #32 SI1F #21 3.353 0.289 0.619 -0.330 0.000 4.290 0.033 H4F #32 CL2F #24 2.955 0.342 0.805 -0.463 0.000 3.713 0.053 H4F #32 C2F #26 2.717 0.402 0.749 -0.347 0.000 3.599 0.028 H4F #32 C4F #28 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H4F #32 H2F #30 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022 H4F #32 H3F #31 2.623 0.004 0.101 -0.097 0.000 2.970 0.022 H5F #33 N1F #20 2.930 0.168 0.406 -0.238 0.000 3.667 0.028 H5F #33 SI1F #21 2.982 1.274 1.972 -0.698 0.000 4.290 0.033 H5F #33 CL1F #23 3.058 0.180 0.550 -0.371 0.000 3.713 0.053 H5F #33 CL2F #24 3.078 0.156 0.511 -0.355 0.000 3.713 0.053 H5F #33 C2F #26 3.437 -0.026 0.050 -0.076 0.000 3.599 0.028 H5F #33 C4F #28 2.760 0.323 0.636 -0.314 0.000 3.599 0.028 H6F #34 N1F #20 3.529 -0.026 0.045 -0.071 0.000 3.667 0.028 H6F #34 SI1F #21 4.295 -0.033 0.033 -0.066 0.000 4.290 0.033 H6F #34 C2F #26 2.624 0.623 1.056 -0.433 0.000 3.599 0.028 H6F #34 C4F #28 2.743 0.352 0.679 -0.326 0.000 3.599 0.028 H6F #34 H2F #30 2.264 0.269 0.520 -0.250 0.000 2.970 0.022 H6F #34 H3F #31 3.107 -0.020 0.012 -0.032 0.000 2.970 0.022 H7F #35 S1 #10 4.289 -0.036 0.014 -0.050 0.000 3.929 0.044 H7F #35 N1F #20 3.496 -0.025 0.051 -0.076 0.000 3.667 0.028 H7F #35 SI1F #21 4.594 -0.029 0.014 -0.043 0.000 4.290 0.033 H7F #35 C2F #26 2.702 0.431 0.791 -0.359 0.000 3.599 0.028 H7F #35 C3F #27 2.707 0.421 0.776 -0.355 0.000 3.599 0.028 H7F #35 H1F #29 2.914 -0.021 0.028 -0.049 0.000 2.970 0.022 H7F #35 H2F #30 2.567 0.019 0.130 -0.112 0.000 2.970 0.022 H7F #35 H5F #33 3.034 -0.021 0.016 -0.037 0.000 2.970 0.022 H7F #35 H6F #34 2.487 0.051 0.188 -0.137 0.000 2.970 0.022 H8F #36 S1 #10 3.709 -0.038 0.092 -0.130 0.000 3.929 0.044 H8F #36 N1F #20 2.843 0.272 0.560 -0.289 0.000 3.667 0.028 H8F #36 SI1F #21 3.387 0.247 0.556 -0.309 0.000 4.290 0.033 H8F #36 CL1F #23 2.857 0.575 1.149 -0.574 0.000 3.713 0.053 H8F #36 C2F #26 3.477 -0.027 0.043 -0.070 0.000 3.599 0.028 H8F #36 C3F #27 2.789 0.277 0.570 -0.293 0.000 3.599 0.028 H8F #36 H5F #33 2.600 0.009 0.112 -0.103 0.000 2.970 0.022 H8F #36 H6F #34 3.138 -0.019 0.011 -0.030 0.000 2.970 0.022 H9F #37 S1 #10 2.953 0.675 1.241 -0.566 0.000 3.929 0.044 H9F #37 N1 #11 3.957 -0.023 0.010 -0.034 0.000 3.667 0.028 H9F #37 SI1 #12 4.252 -0.033 0.037 -0.071 0.000 4.290 0.033 H9F #37 CL3 #15 3.286 0.006 0.239 -0.233 0.000 3.713 0.053 H9F #37 N1F #20 2.815 0.313 0.621 -0.307 0.000 3.667 0.028 H9F #37 SI1F #21 4.071 -0.029 0.065 -0.094 0.000 4.290 0.033 H9F #37 CL1F #23 4.187 -0.037 0.011 -0.048 0.000 3.713 0.053 H9F #37 C2F #26 2.791 0.274 0.566 -0.292 0.000 3.599 0.028 H9F #37 C3F #27 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H9F #37 H1F #29 2.529 0.032 0.154 -0.123 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CHLOROMETHYL-DIMETHYLSILYL-ISOCYANATE (AT -90 DEG.C) 981051418 New Structure Name/Conformational Index: JOFDUD ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI CL1 #2 CL C1 #3 CR C2 #4 CR C3 #5 CR N1 #6 N=C C4 #7 =C= O1 #8 O=C H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HC H5 #13 HC H6 #14 HC H7 #15 HC H8 #16 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 CL1 #2 12 C1 #3 1 C2 #4 1 C3 #5 1 N1 #6 9 C4 #7 4 O1 #8 7 H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 5 H5 #13 5 H6 #14 5 H7 #15 5 H8 #16 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 CL1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N1 #6 0.000 C4 #7 0.000 O1 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 H8 #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.641 CL1 #2 -0.290 C1 #3 0.209 C2 #4 -0.081 C3 #5 -0.081 N1 #6 -0.700 C4 #7 0.787 O1 #8 -0.487 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 H8 #16 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -11.44908 Bond Stretching 0.25264 Angle Bending 0.45955 Out-of-Plane Bending 0.00000 Stretch-Bend -0.34045 Bond Torsion Rotatable Bonds 0.04242 Ring Bonds 0.00000 Total Torsion 0.04242 Nonbonded vdW Repulsion 3.98948 vdW Attraction -5.33309 Net vdW -1.34361 Electrostatic -10.51962 RMS gradient = 2.41E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 C1 #3 19 1 0 1.845 1.830 0.015 0.047 2.866 SI1 #1 C2 #4 19 1 0 1.852 1.830 0.022 0.094 2.866 SI1 #1 C3 #5 19 1 0 1.852 1.830 0.022 0.093 2.866 SI1 #1 N1 #6 19 9 0 1.742 1.741 0.001 0.000 3.687 CL1 #2 C1 #3 12 1 0 1.779 1.773 0.006 0.007 2.974 C1 #3 H1 #9 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #3 H2 #10 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #4 H3 #11 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #4 H4 #12 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #4 H5 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #5 H6 #14 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 H7 #15 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 H8 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 N1 #6 C4 #7 9 4 0 1.170 1.172 -0.002 0.004 15.589 C4 #7 O1 #8 4 7 0 1.174 1.176 -0.002 0.003 14.916 TOTAL BOND STRAIN ENERGY = 0.2526 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 SI1 #1 C2 1 19 1 0 113.078 113.339 -0.261 0.001 0.616 C1 SI1 #1 C3 1 19 1 0 113.083 113.339 -0.256 0.001 0.616 C1 SI1 #1 N1 1 19 9 0 106.719 106.380 0.339 0.002 0.779 C2 SI1 #1 C3 1 19 1 0 112.183 113.339 -1.156 0.018 0.616 C2 SI1 #1 N1 1 19 9 0 105.507 106.380 -0.873 0.013 0.779 C3 SI1 #1 N1 1 19 9 0 105.507 106.380 -0.873 0.013 0.779 SI1 C1 #3 CL1 19 1 12 0 109.671 108.971 0.700 0.010 0.932 SI1 C1 #3 H1 19 1 5 0 111.916 113.195 -1.279 0.016 0.450 SI1 C1 #3 H2 19 1 5 0 111.920 113.195 -1.275 0.016 0.450 CL1 C1 #3 H1 12 1 5 0 107.487 108.162 -0.675 0.007 0.698 CL1 C1 #3 H2 12 1 5 0 107.494 108.162 -0.668 0.007 0.698 H1 C1 #3 H2 5 1 5 0 108.156 108.836 -0.680 0.005 0.516 SI1 C2 #4 H3 19 1 5 0 111.187 113.195 -2.008 0.040 0.450 SI1 C2 #4 H4 19 1 5 0 111.177 113.195 -2.018 0.041 0.450 SI1 C2 #4 H5 19 1 5 0 111.187 113.195 -2.008 0.040 0.450 H3 C2 #4 H4 5 1 5 0 107.729 108.836 -1.107 0.014 0.516 H3 C2 #4 H5 5 1 5 0 107.762 108.836 -1.074 0.013 0.516 H4 C2 #4 H5 5 1 5 0 107.627 108.836 -1.209 0.017 0.516 SI1 C3 #5 H6 19 1 5 0 111.177 113.195 -2.018 0.041 0.450 SI1 C3 #5 H7 19 1 5 0 111.191 113.195 -2.004 0.040 0.450 SI1 C3 #5 H8 19 1 5 0 111.190 113.195 -2.005 0.040 0.450 H6 C3 #5 H7 5 1 5 0 107.720 108.836 -1.116 0.014 0.516 H6 C3 #5 H8 5 1 5 0 107.626 108.836 -1.210 0.017 0.516 H7 C3 #5 H8 5 1 5 0 107.765 108.836 -1.071 0.013 0.516 SI1 N1 #6 C4 19 9 4 0 160.355 161.741 -1.386 0.019 0.456 N1 C4 #7 O1 9 4 7 0 179.914 180.000 -0.086 0.000 0.648 TOTAL ANGLE STRAIN ENERGY = 0.4595 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 SI1 #1 C2 1 19 1 0 113.078 -0.261 0.015 -0.003 0.300 C2 SI1 #1 C1 1 19 1 0 113.078 -0.261 0.022 -0.004 0.300 C1 SI1 #1 C3 1 19 1 0 113.083 -0.256 0.015 -0.003 0.300 C3 SI1 #1 C1 1 19 1 0 113.083 -0.256 0.022 -0.004 0.300 C1 SI1 #1 N1 1 19 9 0 106.719 0.339 0.015 0.004 0.300 N1 SI1 #1 C1 9 19 1 0 106.719 0.339 0.001 0.000 0.300 C2 SI1 #1 C3 1 19 1 0 112.183 -1.156 0.022 -0.019 0.300 C3 SI1 #1 C2 1 19 1 0 112.183 -1.156 0.022 -0.019 0.300 C2 SI1 #1 N1 1 19 9 0 105.507 -0.873 0.022 -0.014 0.300 N1 SI1 #1 C2 9 19 1 0 105.507 -0.873 0.001 -0.001 0.300 C3 SI1 #1 N1 1 19 9 0 105.507 -0.873 0.022 -0.014 0.300 N1 SI1 #1 C3 9 19 1 0 105.507 -0.873 0.001 -0.001 0.300 SI1 C1 #3 CL1 19 1 12 0 109.671 0.700 0.015 0.013 0.500 CL1 C1 #3 SI1 12 1 19 0 109.671 0.700 0.006 0.005 0.500 SI1 C1 #3 H1 19 1 5 0 111.916 -1.279 0.015 -0.017 0.350 H1 C1 #3 SI1 5 1 19 0 111.916 -1.279 0.001 0.000 0.050 SI1 C1 #3 H2 19 1 5 0 111.920 -1.275 0.015 -0.017 0.350 H2 C1 #3 SI1 5 1 19 0 111.920 -1.275 0.001 0.000 0.050 CL1 C1 #3 H1 12 1 5 0 107.487 -0.675 0.006 -0.004 0.380 H1 C1 #3 CL1 5 1 12 0 107.487 -0.675 0.001 0.000 -0.018 CL1 C1 #3 H2 12 1 5 0 107.494 -0.668 0.006 -0.004 0.380 H2 C1 #3 CL1 5 1 12 0 107.494 -0.668 0.001 0.000 -0.018 H1 C1 #3 H2 5 1 5 0 108.156 -0.680 0.001 0.000 0.115 H2 C1 #3 H1 5 1 5 0 108.156 -0.680 0.001 0.000 0.115 SI1 C2 #4 H3 19 1 5 0 111.187 -2.008 0.022 -0.039 0.350 H3 C2 #4 SI1 5 1 19 0 111.187 -2.008 0.001 0.000 0.050 SI1 C2 #4 H4 19 1 5 0 111.177 -2.018 0.022 -0.039 0.350 H4 C2 #4 SI1 5 1 19 0 111.177 -2.018 0.001 0.000 0.050 SI1 C2 #4 H5 19 1 5 0 111.187 -2.008 0.022 -0.039 0.350 H5 C2 #4 SI1 5 1 19 0 111.187 -2.008 0.002 0.000 0.050 H3 C2 #4 H4 5 1 5 0 107.729 -1.107 0.001 0.000 0.115 H4 C2 #4 H3 5 1 5 0 107.729 -1.107 0.001 0.000 0.115 H3 C2 #4 H5 5 1 5 0 107.762 -1.074 0.001 0.000 0.115 H5 C2 #4 H3 5 1 5 0 107.762 -1.074 0.002 0.000 0.115 H4 C2 #4 H5 5 1 5 0 107.627 -1.209 0.001 0.000 0.115 H5 C2 #4 H4 5 1 5 0 107.627 -1.209 0.002 -0.001 0.115 SI1 C3 #5 H6 19 1 5 0 111.177 -2.018 0.022 -0.038 0.350 H6 C3 #5 SI1 5 1 19 0 111.177 -2.018 0.001 0.000 0.050 SI1 C3 #5 H7 19 1 5 0 111.191 -2.004 0.022 -0.038 0.350 H7 C3 #5 SI1 5 1 19 0 111.191 -2.004 0.001 0.000 0.050 SI1 C3 #5 H8 19 1 5 0 111.190 -2.005 0.022 -0.038 0.350 H8 C3 #5 SI1 5 1 19 0 111.190 -2.005 0.001 0.000 0.050 H6 C3 #5 H7 5 1 5 0 107.720 -1.116 0.001 0.000 0.115 H7 C3 #5 H6 5 1 5 0 107.720 -1.116 0.001 0.000 0.115 H6 C3 #5 H8 5 1 5 0 107.626 -1.210 0.001 0.000 0.115 H8 C3 #5 H6 5 1 5 0 107.626 -1.210 0.001 -0.001 0.115 H7 C3 #5 H8 5 1 5 0 107.765 -1.071 0.001 0.000 0.115 H8 C3 #5 H7 5 1 5 0 107.765 -1.071 0.001 0.000 0.115 SI1 N1 #6 C4 19 9 4 0 160.355 -1.386 0.001 -0.002 0.500 C4 N1 #6 SI1 4 9 19 0 160.355 -1.386 -0.002 0.002 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3404 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #3 SI1 #1 C2 12 1 19 1 0 -64.444 0.002 0.000 0.000 0.150 CL1 C1 #3 SI1 #1 C3 12 1 19 1 0 64.438 0.002 0.000 0.000 0.150 CL1 C1 #3 SI1 #1 N1 12 1 19 9 0 179.999 0.000 0.000 0.000 0.150 C1 SI1 #1 C2 #4 H3 1 19 1 5 0 -54.401 0.003 0.000 0.000 0.150 C1 SI1 #1 C2 #4 H4 1 19 1 5 0 65.626 0.003 0.000 0.000 0.150 C1 SI1 #1 C2 #4 H5 1 19 1 5 0 -174.476 0.003 0.000 0.000 0.150 C1 SI1 #1 C3 #5 H6 1 19 1 5 0 -65.622 0.003 0.000 0.000 0.150 C1 SI1 #1 C3 #5 H7 1 19 1 5 0 54.397 0.003 0.000 0.000 0.150 C1 SI1 #1 C3 #5 H8 1 19 1 5 0 174.480 0.003 0.000 0.000 0.150 C1 SI1 #1 N1 #6 C4 1 19 9 4 0 179.994 0.000 0.000 0.000 0.000 C2 SI1 #1 C1 #3 H1 1 19 1 5 0 176.360 0.001 0.000 0.000 0.150 C2 SI1 #1 C1 #3 H2 1 19 1 5 0 54.763 0.003 0.000 0.000 0.150 C2 SI1 #1 C3 #5 H6 1 19 1 5 0 63.719 0.001 0.000 0.000 0.150 C2 SI1 #1 C3 #5 H7 1 19 1 5 0 -176.263 0.001 0.000 0.000 0.150 C2 SI1 #1 C3 #5 H8 1 19 1 5 0 -56.179 0.001 0.000 0.000 0.150 C2 SI1 #1 N1 #6 C4 1 19 9 4 0 59.458 0.000 0.000 0.000 0.000 C3 SI1 #1 C1 #3 H1 1 19 1 5 0 -54.758 0.003 0.000 0.000 0.150 C3 SI1 #1 C1 #3 H2 1 19 1 5 0 -176.355 0.001 0.000 0.000 0.150 C3 SI1 #1 C2 #4 H3 1 19 1 5 0 176.256 0.001 0.000 0.000 0.150 C3 SI1 #1 C2 #4 H4 1 19 1 5 0 -63.717 0.001 0.000 0.000 0.150 C3 SI1 #1 C2 #4 H5 1 19 1 5 0 56.180 0.001 0.000 0.000 0.150 C3 SI1 #1 N1 #6 C4 1 19 9 4 0 -59.463 0.000 0.000 0.000 0.000 N1 SI1 #1 C1 #3 H1 9 19 1 5 0 60.803 0.000 0.000 0.000 0.150 N1 SI1 #1 C1 #3 H2 9 19 1 5 0 -60.795 0.000 0.000 0.000 0.150 N1 SI1 #1 C2 #4 H3 9 19 1 5 0 61.878 0.000 0.000 0.000 0.150 N1 SI1 #1 C2 #4 H4 9 19 1 5 0 -178.096 0.000 0.000 0.000 0.150 N1 SI1 #1 C2 #4 H5 9 19 1 5 0 -58.198 0.000 0.000 0.000 0.150 N1 SI1 #1 C3 #5 H6 9 19 1 5 0 178.097 0.000 0.000 0.000 0.150 N1 SI1 #1 C3 #5 H7 9 19 1 5 0 -61.884 0.000 0.000 0.000 0.150 N1 SI1 #1 C3 #5 H8 9 19 1 5 0 58.199 0.000 0.000 0.000 0.150 TOTAL TORSION STRAIN ENERGY = 0.0424 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -11.821 -1.344 3.989 -5.333 -10.520 0.042 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 CL1 #2 3.646 -0.055 0.456 -0.511 1.573 4.017 0.136 C3 #5 CL1 #2 3.646 -0.055 0.456 -0.511 1.573 4.017 0.136 N1 #6 CL1 #2 4.456 -0.096 0.029 -0.125 11.220 3.952 0.137 C4 #7 C1 #3 4.007 -0.067 0.077 -0.144 10.120 4.053 0.067 C4 #7 C2 #4 3.712 -0.036 0.201 -0.237 -4.195 4.053 0.067 C4 #7 C3 #5 3.712 -0.036 0.201 -0.237 -4.195 4.053 0.067 O1 #8 SI1 #1 4.028 -0.049 0.251 -0.301 -19.081 4.387 0.086 H1 #9 C3 #5 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028 H1 #9 N1 #6 3.122 -0.004 0.124 -0.128 0.000 3.489 0.031 H2 #10 C2 #4 3.288 -0.014 0.087 -0.101 0.000 3.599 0.028 H2 #10 N1 #6 3.122 -0.004 0.124 -0.128 0.000 3.489 0.031 H3 #11 CL1 #2 3.961 -0.046 0.023 -0.069 0.000 3.713 0.053 H3 #11 C1 #3 3.276 -0.013 0.091 -0.104 0.000 3.599 0.028 H3 #11 N1 #6 3.099 0.001 0.136 -0.135 0.000 3.489 0.031 H3 #11 C4 #7 3.848 -0.025 0.019 -0.043 0.000 3.763 0.025 H3 #11 H2 #10 3.105 -0.020 0.012 -0.032 0.000 2.970 0.022 H4 #12 CL1 #2 3.354 -0.017 0.187 -0.204 0.000 3.713 0.053 H4 #12 C1 #3 3.364 -0.022 0.066 -0.087 0.000 3.599 0.028 H4 #12 C3 #5 3.334 -0.019 0.074 -0.093 0.000 3.599 0.028 H5 #13 C3 #5 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028 H5 #13 N1 #6 3.068 0.009 0.153 -0.144 0.000 3.489 0.031 H5 #13 C4 #7 3.646 -0.024 0.037 -0.062 0.000 3.763 0.025 H6 #14 CL1 #2 3.354 -0.017 0.187 -0.204 0.000 3.713 0.053 H6 #14 C1 #3 3.364 -0.022 0.066 -0.087 0.000 3.599 0.028 H6 #14 C2 #4 3.334 -0.019 0.074 -0.093 0.000 3.599 0.028 H7 #15 CL1 #2 3.961 -0.046 0.023 -0.069 0.000 3.713 0.053 H7 #15 C1 #3 3.276 -0.013 0.091 -0.104 0.000 3.599 0.028 H7 #15 N1 #6 3.099 0.001 0.136 -0.135 0.000 3.489 0.031 H7 #15 C4 #7 3.848 -0.025 0.019 -0.043 0.000 3.763 0.025 H7 #15 H1 #9 3.105 -0.020 0.012 -0.032 0.000 2.970 0.022 H8 #16 C2 #4 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028 H8 #16 N1 #6 3.068 0.009 0.153 -0.144 0.000 3.489 0.031 H8 #16 C4 #7 3.646 -0.024 0.037 -0.062 0.000 3.763 0.025 H8 #16 H5 #13 3.097 -0.020 0.013 -0.033 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5,5-DICHLORO-6-METHYL-6-CYCLOPROPYLSPIRO(2.3)HEXAN-4-ONE (A 981051418 New Structure Name/Conformational Index: KAFXIY RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL O1 #3 O=CR C1 #4 CR3R C2 #5 CR3R C3 #6 CR3R C4 #7 C=OR C5 #8 CR4R C6 #9 CR4R C7 #10 CR3R C8 #11 CR3R C9 #12 CR3R C10 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 O1 #3 7 C1 #4 22 C2 #5 22 C3 #6 22 C4 #7 3 C5 #8 20 C6 #9 20 C7 #10 22 C8 #11 22 C9 #12 22 C10 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 O1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 CL2 #2 -0.290 O1 #3 -0.570 C1 #4 -0.200 C2 #5 -0.200 C3 #6 -0.076 C4 #7 0.517 C5 #8 0.633 C6 #9 0.152 C7 #10 -0.176 C8 #11 -0.200 C9 #12 -0.200 C10 #13 0.000 H1 #14 0.100 H2 #15 0.100 H3 #16 0.100 H4 #17 0.100 H5 #18 0.100 H6 #19 0.100 H7 #20 0.100 H8 #21 0.100 H9 #22 0.100 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 100.47868 Bond Stretching 6.27799 Angle Bending 9.61462 Out-of-Plane Bending 0.03294 Stretch-Bend -4.31989 Bond Torsion Rotatable Bonds 0.79418 Ring Bonds 13.35620 Total Torsion 14.15037 Nonbonded vdW Repulsion 33.94636 vdW Attraction -25.50444 Net vdW 8.44193 Electrostatic 66.28072 RMS gradient = 2.16E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C5 #8 12 20 0 1.814 1.751 0.063 0.720 2.859 CL2 #2 C5 #8 12 20 0 1.827 1.751 0.076 1.021 2.859 O1 #3 C4 #7 7 3 0 1.209 1.222 -0.013 0.151 12.950 C1 #4 C2 #5 22 22 0 1.507 1.499 0.008 0.019 3.969 C1 #4 C3 #6 22 22 0 1.497 1.499 -0.002 0.001 3.969 C1 #4 H1 #14 22 5 0 1.084 1.082 0.002 0.001 5.191 C1 #4 H2 #15 22 5 0 1.085 1.082 0.003 0.004 5.191 C2 #5 C3 #6 22 22 0 1.498 1.499 -0.001 0.000 3.969 C2 #5 H3 #16 22 5 0 1.084 1.082 0.002 0.001 5.191 C2 #5 H4 #17 22 5 0 1.086 1.082 0.004 0.005 5.191 C3 #6 C4 #7 22 3 0 1.450 1.465 -0.015 0.079 4.593 C3 #6 C6 #9 22 20 0 1.515 1.484 0.031 0.277 4.251 C4 #7 C5 #8 3 20 0 1.572 1.530 0.042 0.388 3.298 C5 #8 C6 #9 20 20 0 1.620 1.526 0.094 1.946 3.663 C6 #9 C7 #10 20 22 0 1.545 1.484 0.061 0.997 4.251 C6 #9 C10 #13 20 1 0 1.548 1.504 0.044 0.606 4.650 C7 #10 C8 #11 22 22 0 1.506 1.499 0.007 0.014 3.969 C7 #10 C9 #12 22 22 0 1.505 1.499 0.006 0.011 3.969 C7 #10 H5 #18 22 5 0 1.088 1.082 0.006 0.015 5.191 C8 #11 C9 #12 22 22 0 1.504 1.499 0.005 0.008 3.969 C8 #11 H6 #19 22 5 0 1.085 1.082 0.003 0.004 5.191 C8 #11 H7 #20 22 5 0 1.084 1.082 0.002 0.001 5.191 C9 #12 H8 #21 22 5 0 1.085 1.082 0.003 0.004 5.191 C9 #12 H9 #22 22 5 0 1.083 1.082 0.001 0.000 5.191 C10 #13 H10 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #13 H11 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #13 H12 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 6.2780 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #4 C3 22 22 22 3 59.802 60.000 -0.198 0.000 0.171 C2 C1 #4 H1 22 22 5 0 117.383 117.875 -0.492 0.003 0.583 C2 C1 #4 H2 22 22 5 0 117.675 117.875 -0.200 0.001 0.583 C3 C1 #4 H1 22 22 5 0 119.118 117.875 1.243 0.020 0.583 C3 C1 #4 H2 22 22 5 0 118.322 117.875 0.447 0.003 0.583 H1 C1 #4 H2 5 22 5 0 114.081 114.938 -0.857 0.004 0.242 C1 C2 #5 C3 22 22 22 3 59.766 60.000 -0.234 0.000 0.171 C1 C2 #5 H3 22 22 5 0 117.155 117.875 -0.720 0.007 0.583 C1 C2 #5 H4 22 22 5 0 117.469 117.875 -0.406 0.002 0.583 C3 C2 #5 H3 22 22 5 0 119.679 117.875 1.804 0.041 0.583 C3 C2 #5 H4 22 22 5 0 118.420 117.875 0.545 0.004 0.583 H3 C2 #5 H4 5 22 5 0 113.916 114.938 -1.022 0.006 0.242 C1 C3 #6 C2 22 22 22 3 60.432 60.000 0.432 0.001 0.171 C1 C3 #6 C4 22 22 3 0 124.644 119.252 5.392 0.528 0.861 C1 C3 #6 C6 22 22 20 0 127.491 122.430 5.061 0.440 0.812 C2 C3 #6 C4 22 22 3 0 123.802 119.252 4.550 0.378 0.861 C2 C3 #6 C6 22 22 20 0 128.706 122.430 6.276 0.671 0.812 C4 C3 #6 C6 3 22 20 4 93.835 90.869 2.966 0.239 1.267 O1 C4 #7 C3 7 3 22 0 127.636 121.851 5.785 0.769 1.093 O1 C4 #7 C5 7 3 20 0 141.942 129.492 12.450 2.212 0.713 C3 C4 #7 C5 22 3 20 4 90.382 89.459 0.923 0.024 1.286 CL1 C5 #8 CL2 12 20 12 0 109.342 117.603 -8.261 1.614 1.020 CL1 C5 #8 C4 12 20 3 0 112.531 114.891 -2.360 0.120 0.969 CL1 C5 #8 C6 12 20 20 0 118.447 118.108 0.339 0.002 0.866 CL2 C5 #8 C4 12 20 3 0 110.527 114.891 -4.364 0.417 0.969 CL2 C5 #8 C6 12 20 20 0 118.233 118.108 0.125 0.000 0.866 C4 C5 #8 C6 3 20 20 4 85.431 88.961 -3.530 0.427 1.524 C3 C6 #9 C5 22 20 20 4 86.306 86.669 -0.363 0.004 1.364 C3 C6 #9 C7 22 20 22 0 115.840 118.829 -2.989 0.173 0.866 C3 C6 #9 C10 22 20 1 0 110.966 115.201 -4.235 0.370 0.915 C5 C6 #9 C7 20 20 22 0 115.684 119.817 -4.133 0.324 0.840 C5 C6 #9 C10 20 20 1 0 113.036 113.313 -0.277 0.001 0.502 C7 C6 #9 C10 22 20 1 0 112.524 115.201 -2.677 0.146 0.915 C6 C7 #10 C8 20 22 22 0 123.941 122.430 1.511 0.040 0.812 C6 C7 #10 C9 20 22 22 0 126.060 122.430 3.630 0.229 0.812 C6 C7 #10 H5 20 22 5 0 108.639 110.000 -1.361 0.026 0.623 C8 C7 #10 C9 22 22 22 3 59.946 60.000 -0.054 0.000 0.171 C8 C7 #10 H5 22 22 5 0 115.559 117.875 -2.316 0.070 0.583 C9 C7 #10 H5 22 22 5 0 115.563 117.875 -2.312 0.069 0.583 C7 C8 #11 C9 22 22 22 3 59.999 60.000 -0.001 0.000 0.171 C7 C8 #11 H6 22 22 5 0 117.854 117.875 -0.021 0.000 0.583 C7 C8 #11 H7 22 22 5 0 119.606 117.875 1.731 0.038 0.583 C9 C8 #11 H6 22 22 5 0 117.885 117.875 0.010 0.000 0.583 C9 C8 #11 H7 22 22 5 0 117.910 117.875 0.035 0.000 0.583 H6 C8 #11 H7 5 22 5 0 113.568 114.938 -1.370 0.010 0.242 C7 C9 #12 C8 22 22 22 3 60.054 60.000 0.054 0.000 0.171 C7 C9 #12 H8 22 22 5 0 117.820 117.875 -0.055 0.000 0.583 C7 C9 #12 H9 22 22 5 0 120.338 117.875 2.463 0.076 0.583 C8 C9 #12 H8 22 22 5 0 117.731 117.875 -0.144 0.000 0.583 C8 C9 #12 H9 22 22 5 0 117.651 117.875 -0.224 0.001 0.583 H8 C9 #12 H9 5 22 5 0 113.343 114.938 -1.595 0.014 0.242 C6 C10 #13 H10 20 1 5 0 111.774 111.000 0.774 0.009 0.706 C6 C10 #13 H11 20 1 5 0 111.161 111.000 0.161 0.000 0.706 C6 C10 #13 H12 20 1 5 0 111.359 111.000 0.359 0.002 0.706 H10 C10 #13 H11 5 1 5 0 106.579 108.836 -2.257 0.059 0.516 H10 C10 #13 H12 5 1 5 0 107.661 108.836 -1.175 0.016 0.516 H11 C10 #13 H12 5 1 5 0 108.085 108.836 -0.751 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 9.6146 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #4 H1 22 22 5 0 117.383 -0.492 0.008 -0.001 0.108 H1 C1 #4 C2 5 22 22 0 117.383 -0.492 0.002 0.000 0.181 C2 C1 #4 H2 22 22 5 0 117.675 -0.200 0.008 0.000 0.108 H2 C1 #4 C2 5 22 22 0 117.675 -0.200 0.003 0.000 0.181 C3 C1 #4 H1 22 22 5 0 119.118 1.243 -0.002 -0.001 0.108 H1 C1 #4 C3 5 22 22 0 119.118 1.243 0.002 0.001 0.181 C3 C1 #4 H2 22 22 5 0 118.322 0.447 -0.002 0.000 0.108 H2 C1 #4 C3 5 22 22 0 118.322 0.447 0.003 0.001 0.181 H1 C1 #4 H2 5 22 5 0 114.081 -0.857 0.002 -0.001 0.254 H2 C1 #4 H1 5 22 5 0 114.081 -0.857 0.003 -0.002 0.254 C1 C2 #5 H3 22 22 5 0 117.155 -0.720 0.008 -0.002 0.108 H3 C2 #5 C1 5 22 22 0 117.155 -0.720 0.002 -0.001 0.181 C1 C2 #5 H4 22 22 5 0 117.469 -0.406 0.008 -0.001 0.108 H4 C2 #5 C1 5 22 22 0 117.469 -0.406 0.004 -0.001 0.181 C3 C2 #5 H3 22 22 5 0 119.679 1.804 -0.001 -0.001 0.108 H3 C2 #5 C3 5 22 22 0 119.679 1.804 0.002 0.001 0.181 C3 C2 #5 H4 22 22 5 0 118.420 0.545 -0.001 0.000 0.108 H4 C2 #5 C3 5 22 22 0 118.420 0.545 0.004 0.001 0.181 H3 C2 #5 H4 5 22 5 0 113.916 -1.022 0.002 -0.001 0.254 H4 C2 #5 H3 5 22 5 0 113.916 -1.022 0.004 -0.002 0.254 C1 C3 #6 C4 22 22 3 0 124.644 5.392 -0.002 -0.007 0.300 C4 C3 #6 C1 3 22 22 0 124.644 5.392 -0.015 -0.062 0.300 C1 C3 #6 C6 22 22 20 0 127.491 5.061 -0.002 -0.007 0.300 C6 C3 #6 C1 20 22 22 0 127.491 5.061 0.031 0.118 0.300 C2 C3 #6 C4 22 22 3 0 123.802 4.550 -0.001 -0.004 0.300 C4 C3 #6 C2 3 22 22 0 123.802 4.550 -0.015 -0.052 0.300 C2 C3 #6 C6 22 22 20 0 128.706 6.276 -0.001 -0.006 0.300 C6 C3 #6 C2 20 22 22 0 128.706 6.276 0.031 0.147 0.300 C4 C3 #6 C6 3 22 20 4 93.835 2.966 -0.015 -0.034 0.300 C6 C3 #6 C4 20 22 3 4 93.835 2.966 0.031 0.069 0.300 O1 C4 #7 C3 7 3 22 0 127.636 5.785 -0.013 -0.055 0.300 C3 C4 #7 O1 22 3 7 0 127.636 5.785 -0.015 -0.066 0.300 O1 C4 #7 C5 7 3 20 0 141.942 12.450 -0.013 -0.340 0.865 C5 C4 #7 O1 20 3 7 0 141.942 12.450 0.042 -0.239 -0.181 C3 C4 #7 C5 22 3 20 4 90.382 0.923 -0.015 -0.011 0.300 C5 C4 #7 C3 20 3 22 4 90.382 0.923 0.042 0.029 0.300 CL1 C5 #8 CL2 12 20 12 0 109.342 -8.261 0.063 -0.653 0.500 CL2 C5 #8 CL1 12 20 12 0 109.342 -8.261 0.076 -0.787 0.500 CL1 C5 #8 C4 12 20 3 0 112.531 -2.360 0.063 -0.187 0.500 C4 C5 #8 CL1 3 20 12 0 112.531 -2.360 0.042 -0.075 0.300 CL1 C5 #8 C6 12 20 20 0 118.447 0.339 0.063 0.017 0.310 CL2 C5 #8 C4 12 20 3 0 110.527 -4.364 0.076 -0.416 0.500 C4 C5 #8 CL2 3 20 12 0 110.527 -4.364 0.042 -0.139 0.300 CL2 C5 #8 C6 12 20 20 0 118.233 0.125 0.076 0.007 0.310 C4 C5 #8 C6 3 20 20 4 85.431 -3.530 0.042 -0.227 0.607 C6 C5 #8 C4 20 20 3 4 85.431 -3.530 0.094 -0.365 0.437 C3 C6 #9 C5 22 20 20 4 86.306 -0.363 0.031 -0.008 0.300 C5 C6 #9 C3 20 20 22 4 86.306 -0.363 0.094 -0.026 0.300 C3 C6 #9 C7 22 20 22 0 115.840 -2.989 0.031 -0.070 0.300 C7 C6 #9 C3 22 20 22 0 115.840 -2.989 0.061 -0.136 0.300 C3 C6 #9 C10 22 20 1 0 110.966 -4.235 0.031 -0.099 0.300 C10 C6 #9 C3 1 20 22 0 110.966 -4.235 0.044 -0.142 0.300 C5 C6 #9 C7 20 20 22 0 115.684 -4.133 0.094 -0.293 0.300 C7 C6 #9 C5 22 20 20 0 115.684 -4.133 0.061 -0.189 0.300 C5 C6 #9 C10 20 20 1 0 113.036 -0.277 0.094 0.000 0.004 C10 C6 #9 C5 1 20 20 0 113.036 -0.277 0.044 -0.006 0.179 C7 C6 #9 C10 22 20 1 0 112.524 -2.677 0.061 -0.122 0.300 C10 C6 #9 C7 1 20 22 0 112.524 -2.677 0.044 -0.090 0.300 C6 C7 #10 C8 20 22 22 0 123.941 1.511 0.061 0.069 0.300 C8 C7 #10 C6 22 22 20 0 123.941 1.511 0.007 0.008 0.300 C6 C7 #10 C9 20 22 22 0 126.060 3.630 0.061 0.166 0.300 C9 C7 #10 C6 22 22 20 0 126.060 3.630 0.006 0.017 0.300 C6 C7 #10 H5 20 22 5 0 108.639 -1.361 0.061 -0.062 0.300 H5 C7 #10 C6 5 22 20 0 108.639 -1.361 0.006 -0.002 0.100 C8 C7 #10 H5 22 22 5 0 115.559 -2.316 0.007 -0.004 0.108 H5 C7 #10 C8 5 22 22 0 115.559 -2.316 0.006 -0.007 0.181 C9 C7 #10 H5 22 22 5 0 115.563 -2.312 0.006 -0.004 0.108 H5 C7 #10 C9 5 22 22 0 115.563 -2.312 0.006 -0.007 0.181 C7 C8 #11 H6 22 22 5 0 117.854 -0.021 0.007 0.000 0.108 H6 C8 #11 C7 5 22 22 0 117.854 -0.021 0.003 0.000 0.181 C7 C8 #11 H7 22 22 5 0 119.606 1.731 0.007 0.003 0.108 H7 C8 #11 C7 5 22 22 0 119.606 1.731 0.002 0.001 0.181 C9 C8 #11 H6 22 22 5 0 117.885 0.010 0.005 0.000 0.108 H6 C8 #11 C9 5 22 22 0 117.885 0.010 0.003 0.000 0.181 C9 C8 #11 H7 22 22 5 0 117.910 0.035 0.005 0.000 0.108 H7 C8 #11 C9 5 22 22 0 117.910 0.035 0.002 0.000 0.181 H6 C8 #11 H7 5 22 5 0 113.568 -1.370 0.003 -0.003 0.254 H7 C8 #11 H6 5 22 5 0 113.568 -1.370 0.002 -0.001 0.254 C7 C9 #12 H8 22 22 5 0 117.820 -0.055 0.006 0.000 0.108 H8 C9 #12 C7 5 22 22 0 117.820 -0.055 0.003 0.000 0.181 C7 C9 #12 H9 22 22 5 0 120.338 2.463 0.006 0.004 0.108 H9 C9 #12 C7 5 22 22 0 120.338 2.463 0.001 0.001 0.181 C8 C9 #12 H8 22 22 5 0 117.731 -0.144 0.005 0.000 0.108 H8 C9 #12 C8 5 22 22 0 117.731 -0.144 0.003 0.000 0.181 C8 C9 #12 H9 22 22 5 0 117.651 -0.224 0.005 0.000 0.108 H9 C9 #12 C8 5 22 22 0 117.651 -0.224 0.001 0.000 0.181 H8 C9 #12 H9 5 22 5 0 113.343 -1.595 0.003 -0.003 0.254 H9 C9 #12 H8 5 22 5 0 113.343 -1.595 0.001 -0.001 0.254 C6 C10 #13 H10 20 1 5 0 111.774 0.774 0.044 0.028 0.327 H10 C10 #13 C6 5 1 20 0 111.774 0.774 0.003 0.000 0.069 C6 C10 #13 H11 20 1 5 0 111.161 0.161 0.044 0.006 0.327 H11 C10 #13 C6 5 1 20 0 111.161 0.161 0.002 0.000 0.069 C6 C10 #13 H12 20 1 5 0 111.359 0.359 0.044 0.013 0.327 H12 C10 #13 C6 5 1 20 0 111.359 0.359 0.001 0.000 0.069 H10 C10 #13 H11 5 1 5 0 106.579 -2.257 0.003 -0.002 0.115 H11 C10 #13 H10 5 1 5 0 106.579 -2.257 0.002 -0.001 0.115 H10 C10 #13 H12 5 1 5 0 107.661 -1.175 0.003 -0.001 0.115 H12 C10 #13 H10 5 1 5 0 107.661 -1.175 0.001 0.000 0.115 H11 C10 #13 H12 5 1 5 0 108.085 -0.751 0.002 0.000 0.115 H12 C10 #13 H11 5 1 5 0 108.085 -0.751 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -4.3199 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C4 C3 C5 #8 7 3 22 20 -1.878 0.010 0.130 O1 C4 C5 C3 #6 7 3 20 22 2.413 0.017 0.130 C3 C4 C5 O1 #3 22 3 20 7 -1.487 0.006 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0329 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C5 #8 C4 #7 O1 12 20 3 7 0 48.557 0.260 0.000 0.400 0.400 CL1 C5 #8 C4 #7 C3 12 20 3 22 0 -133.856 -0.262 0.000 0.000 -0.300 CL1 C5 #8 C6 #9 C3 12 20 20 22 0 127.467 0.192 0.000 0.000 0.200 CL1 C5 #8 C6 #9 C7 12 20 20 22 0 -115.557 0.197 0.000 0.000 0.200 CL1 C5 #8 C6 #9 C10 12 20 20 1 0 16.234 0.166 0.000 0.000 0.200 CL2 C5 #8 C4 #7 O1 12 20 3 7 0 -74.005 0.421 0.000 0.400 0.400 CL2 C5 #8 C4 #7 C3 12 20 3 22 0 103.582 -0.248 0.000 0.000 -0.300 CL2 C5 #8 C6 #9 C3 12 20 20 22 0 -96.606 0.134 0.000 0.000 0.200 CL2 C5 #8 C6 #9 C7 12 20 20 22 0 20.370 0.148 0.000 0.000 0.200 CL2 C5 #8 C6 #9 C10 12 20 20 1 0 152.161 0.089 0.000 0.000 0.200 O1 C4 #7 C3 #6 C1 7 3 22 22 0 -23.958 0.328 0.000 0.400 0.400 O1 C4 #7 C3 #6 C2 7 3 22 22 0 51.019 0.263 0.000 0.400 0.400 O1 C4 #7 C3 #6 C6 7 3 22 20 0 -165.937 0.075 0.000 0.400 0.400 O1 C4 #7 C5 #8 C6 7 3 20 20 0 167.517 0.000 0.000 0.000 0.000 C1 C2 #5 C3 #6 C4 22 22 22 3 0 -113.999 0.230 0.000 0.000 0.236 C1 C2 #5 C3 #6 C6 22 22 22 20 0 116.237 0.234 0.000 0.000 0.236 C1 C3 #6 C2 #5 H3 22 22 22 5 0 -106.014 0.206 0.000 0.000 0.236 C1 C3 #6 C2 #5 H4 22 22 22 5 0 106.958 0.210 0.000 0.000 0.236 C1 C3 #6 C4 #7 C5 22 22 3 20 0 157.920 0.000 0.000 0.000 0.000 C1 C3 #6 C6 #9 C5 22 22 20 20 0 -155.798 0.083 0.000 0.000 0.236 C1 C3 #6 C6 #9 C7 22 22 20 22 0 87.375 0.102 0.000 0.000 0.236 C1 C3 #6 C6 #9 C10 22 22 20 1 0 -42.520 0.046 0.000 0.000 0.236 C2 C1 #4 C3 #6 C4 22 22 22 3 0 112.671 0.227 0.000 0.000 0.236 C2 C1 #4 C3 #6 C6 22 22 22 20 0 -118.094 0.235 0.000 0.000 0.236 C2 C3 #6 C1 #4 H1 22 22 22 5 0 106.557 0.208 0.000 0.000 0.236 C2 C3 #6 C1 #4 H2 22 22 22 5 0 -107.266 0.211 0.000 0.000 0.236 C2 C3 #6 C4 #7 C5 22 22 3 20 0 -127.103 0.000 0.000 0.000 0.000 C2 C3 #6 C6 #9 C5 22 22 20 20 0 124.705 0.232 0.000 0.000 0.236 C2 C3 #6 C6 #9 C7 22 22 20 22 0 7.878 0.226 0.000 0.000 0.236 C2 C3 #6 C6 #9 C10 22 22 20 1 0 -122.017 0.235 0.000 0.000 0.236 C3 C1 #4 C2 #5 H3 22 22 22 5 0 110.191 0.221 0.000 0.000 0.236 C3 C1 #4 C2 #5 H4 22 22 22 5 0 -108.534 0.215 0.000 0.000 0.236 C3 C2 #5 C1 #4 H1 22 22 22 5 0 -109.428 0.218 0.000 0.000 0.236 C3 C2 #5 C1 #4 H2 22 22 22 5 0 108.338 0.215 0.000 0.000 0.236 C3 C4 #7 C5 #8 C6 22 3 20 20 4 -14.896 -0.257 0.000 0.000 -0.300 C3 C6 #9 C5 #8 C4 22 20 20 3 4 14.270 0.000 0.000 0.000 0.000 C3 C6 #9 C7 #10 C8 22 20 22 22 0 -178.479 0.000 0.000 0.000 0.236 C3 C6 #9 C7 #10 C9 22 20 22 22 0 -103.353 0.194 0.000 0.000 0.236 C3 C6 #9 C7 #10 H5 22 20 22 5 0 40.639 0.056 0.000 0.000 0.236 C3 C6 #9 C10 #13 H10 22 20 1 5 0 -46.958 0.039 0.000 0.000 0.350 C3 C6 #9 C10 #13 H11 22 20 1 5 0 71.995 0.033 0.000 0.000 0.350 C3 C6 #9 C10 #13 H12 22 20 1 5 0 -167.421 0.037 0.000 0.000 0.350 C4 C3 #6 C1 #4 H1 3 22 22 5 0 -140.772 0.173 0.000 0.000 0.236 C4 C3 #6 C1 #4 H2 3 22 22 5 0 5.405 0.231 0.000 0.000 0.236 C4 C3 #6 C2 #5 H3 3 22 22 5 0 139.987 0.177 0.000 0.000 0.236 C4 C3 #6 C2 #5 H4 3 22 22 5 0 -7.041 0.228 0.000 0.000 0.236 C4 C3 #6 C6 #9 C5 3 22 20 20 4 -15.489 0.199 0.000 0.000 0.236 C4 C3 #6 C6 #9 C7 3 22 20 22 0 -132.317 0.212 0.000 0.000 0.236 C4 C3 #6 C6 #9 C10 3 22 20 1 0 97.788 0.165 0.000 0.000 0.236 C4 C5 #8 C6 #9 C7 3 20 20 22 0 131.246 0.183 0.000 0.000 0.200 C4 C5 #8 C6 #9 C10 3 20 20 1 0 -96.963 0.136 0.000 0.000 0.200 C5 C4 #7 C3 #6 C6 20 3 22 20 4 15.941 0.000 0.000 0.000 0.000 C5 C6 #9 C7 #10 C8 20 20 22 22 0 82.692 0.074 0.000 0.000 0.236 C5 C6 #9 C7 #10 C9 20 20 22 22 0 157.818 0.071 0.000 0.000 0.236 C5 C6 #9 C7 #10 H5 20 20 22 5 0 -58.190 0.001 0.000 0.000 0.236 C5 C6 #9 C10 #13 H10 20 20 1 5 0 48.089 0.034 0.000 0.000 0.361 C5 C6 #9 C10 #13 H11 20 20 1 5 0 167.042 0.040 0.000 0.000 0.361 C5 C6 #9 C10 #13 H12 20 20 1 5 0 -72.374 0.037 0.000 0.000 0.361 C6 C3 #6 C1 #4 H1 20 22 22 5 0 -11.537 0.215 0.000 0.000 0.236 C6 C3 #6 C1 #4 H2 20 22 22 5 0 134.640 0.203 0.000 0.000 0.236 C6 C3 #6 C2 #5 H3 20 22 22 5 0 10.223 0.219 0.000 0.000 0.236 C6 C3 #6 C2 #5 H4 20 22 22 5 0 -136.805 0.193 0.000 0.000 0.236 C6 C7 #10 C8 #11 C9 20 22 22 22 0 115.489 0.233 0.000 0.000 0.236 C6 C7 #10 C8 #11 H6 20 22 22 5 0 -136.710 0.194 0.000 0.000 0.236 C6 C7 #10 C8 #11 H7 20 22 22 5 0 8.415 0.225 0.000 0.000 0.236 C6 C7 #10 C9 #12 C8 20 22 22 22 0 -112.126 0.226 0.000 0.000 0.236 C6 C7 #10 C9 #12 H8 20 22 22 5 0 140.224 0.176 0.000 0.000 0.236 C6 C7 #10 C9 #12 H9 20 22 22 5 0 -5.663 0.231 0.000 0.000 0.236 C7 C6 #9 C10 #13 H10 22 20 1 5 0 -178.581 0.000 0.000 0.000 0.350 C7 C6 #9 C10 #13 H11 22 20 1 5 0 -59.628 0.000 0.000 0.000 0.350 C7 C6 #9 C10 #13 H12 22 20 1 5 0 60.956 0.000 0.000 0.000 0.350 C7 C8 #11 C9 #12 H8 22 22 22 5 0 107.797 0.213 0.000 0.000 0.236 C7 C8 #11 C9 #12 H9 22 22 22 5 0 -110.871 0.223 0.000 0.000 0.236 C7 C9 #12 C8 #11 H6 22 22 22 5 0 -107.751 0.213 0.000 0.000 0.236 C7 C9 #12 C8 #11 H7 22 22 22 5 0 109.859 0.220 0.000 0.000 0.236 C8 C7 #10 C6 #9 C10 22 22 20 1 0 -49.338 0.018 0.000 0.000 0.236 C8 C7 #10 C9 #12 H8 22 22 22 5 0 -107.650 0.212 0.000 0.000 0.236 C8 C7 #10 C9 #12 H9 22 22 22 5 0 106.464 0.208 0.000 0.000 0.236 C8 C9 #12 C7 #10 H5 22 22 22 5 0 106.009 0.206 0.000 0.000 0.236 C9 C7 #10 C6 #9 C10 22 22 20 1 0 25.788 0.144 0.000 0.000 0.236 C9 C7 #10 C8 #11 H6 22 22 22 5 0 107.801 0.213 0.000 0.000 0.236 C9 C7 #10 C8 #11 H7 22 22 22 5 0 -107.073 0.210 0.000 0.000 0.236 C9 C8 #11 C7 #10 H5 22 22 22 5 0 -106.016 0.206 0.000 0.000 0.236 C10 C6 #9 C7 #10 H5 1 20 22 5 0 169.780 0.016 0.000 0.000 0.236 H1 C1 #4 C2 #5 H3 5 22 22 5 0 0.763 0.236 0.000 0.000 0.236 H1 C1 #4 C2 #5 H4 5 22 22 5 0 142.038 0.166 0.000 0.000 0.236 H2 C1 #4 C2 #5 H3 5 22 22 5 0 -141.471 0.169 0.000 0.000 0.236 H2 C1 #4 C2 #5 H4 5 22 22 5 0 -0.196 0.236 0.000 0.000 0.236 H5 C7 #10 C8 #11 H6 5 22 22 5 0 1.785 0.235 0.000 0.000 0.236 H5 C7 #10 C8 #11 H7 5 22 22 5 0 146.911 0.137 0.000 0.000 0.236 H5 C7 #10 C9 #12 H8 5 22 22 5 0 -1.641 0.236 0.000 0.000 0.236 H5 C7 #10 C9 #12 H9 5 22 22 5 0 -147.528 0.133 0.000 0.000 0.236 H6 C8 #11 C9 #12 H8 5 22 22 5 0 0.046 0.236 0.000 0.000 0.236 H6 C8 #11 C9 #12 H9 5 22 22 5 0 141.378 0.169 0.000 0.000 0.236 H7 C8 #11 C9 #12 H8 5 22 22 5 0 -142.344 0.164 0.000 0.000 0.236 H7 C8 #11 C9 #12 H9 5 22 22 5 0 -1.011 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 14.1504 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 75.517 8.442 33.946 -25.504 66.281 0.794 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 CL1 #1 3.475 -0.043 0.454 -0.497 11.679 3.845 0.128 O1 #3 CL2 #2 3.577 -0.093 0.318 -0.411 11.349 3.845 0.128 C1 #4 CL1 #1 4.920 -0.064 0.010 -0.074 3.875 4.038 0.136 C1 #4 CL2 #2 4.810 -0.073 0.014 -0.086 3.963 4.038 0.136 C1 #4 O1 #3 3.085 0.265 0.753 -0.488 9.057 3.776 0.066 C2 #5 CL2 #2 4.062 -0.136 0.126 -0.262 4.683 4.038 0.136 C2 #5 O1 #3 3.177 0.136 0.539 -0.403 8.797 3.776 0.066 C3 #6 CL1 #1 3.669 -0.058 0.453 -0.510 1.476 4.038 0.136 C3 #6 CL2 #2 3.337 0.435 1.378 -0.943 1.621 4.038 0.136 C5 #8 C1 #4 3.594 -0.027 0.228 -0.255 -8.652 3.961 0.068 C5 #8 C2 #5 3.412 0.067 0.425 -0.358 -9.108 3.961 0.068 C6 #9 O1 #3 3.355 -0.010 0.264 -0.274 -6.338 3.747 0.067 C7 #10 CL1 #1 4.043 -0.136 0.134 -0.271 3.106 4.038 0.136 C7 #10 CL2 #2 3.205 0.925 2.146 -1.221 3.905 4.038 0.136 C7 #10 C1 #4 3.578 -0.014 0.259 -0.273 2.417 3.984 0.068 C7 #10 C2 #5 3.138 0.522 1.161 -0.638 2.750 3.984 0.068 C7 #10 C4 #7 3.458 0.048 0.389 -0.341 -6.461 3.984 0.068 C8 #11 CL1 #1 4.459 -0.105 0.038 -0.142 4.272 4.038 0.136 C8 #11 CL2 #2 3.890 -0.129 0.219 -0.348 4.888 4.038 0.136 C8 #11 C3 #6 4.013 -0.068 0.062 -0.129 0.932 3.984 0.068 C8 #11 C5 #8 3.572 -0.020 0.246 -0.266 -8.704 3.961 0.068 C9 #12 CL2 #2 4.670 -0.085 0.020 -0.105 4.081 4.038 0.136 C9 #12 C1 #4 4.245 -0.060 0.030 -0.089 3.093 3.984 0.068 C9 #12 C2 #5 4.005 -0.068 0.063 -0.131 3.276 3.984 0.068 C9 #12 C3 #6 3.696 -0.047 0.174 -0.221 1.011 3.984 0.068 C9 #12 C5 #8 4.089 -0.065 0.045 -0.110 -7.619 3.961 0.068 C10 #13 CL1 #1 3.124 1.272 2.660 -1.388 0.000 4.017 0.136 C10 #13 CL2 #2 4.269 -0.121 0.062 -0.182 0.000 4.017 0.136 C10 #13 O1 #3 4.085 -0.054 0.022 -0.076 0.000 3.747 0.067 C10 #13 C1 #4 3.139 0.473 1.086 -0.613 0.000 3.961 0.068 C10 #13 C2 #5 3.779 -0.061 0.123 -0.184 0.000 3.961 0.068 C10 #13 C4 #7 3.073 0.659 1.362 -0.703 0.000 3.961 0.068 C10 #13 C8 #11 3.186 0.367 0.924 -0.557 0.000 3.961 0.068 C10 #13 C9 #12 3.088 0.612 1.293 -0.681 0.000 3.961 0.068 H1 #14 C4 #7 3.490 -0.026 0.046 -0.071 3.637 3.633 0.027 H1 #14 C6 #9 2.965 0.095 0.293 -0.198 1.255 3.599 0.028 H1 #14 C7 #10 3.617 -0.027 0.029 -0.056 -1.594 3.633 0.027 H1 #14 C9 #12 3.893 -0.024 0.011 -0.035 -1.684 3.633 0.027 H1 #14 C10 #13 3.027 0.059 0.232 -0.173 0.000 3.599 0.028 H2 #15 O1 #3 2.887 0.010 0.176 -0.166 -6.445 3.280 0.036 H2 #15 C4 #7 2.848 0.228 0.494 -0.266 4.443 3.633 0.027 H2 #15 C6 #9 3.547 -0.028 0.034 -0.062 1.052 3.599 0.028 H2 #15 C10 #13 3.840 -0.025 0.012 -0.037 0.000 3.599 0.028 H3 #16 C4 #7 3.485 -0.025 0.047 -0.072 3.642 3.633 0.027 H3 #16 C6 #9 2.997 0.075 0.259 -0.184 1.242 3.599 0.028 H3 #16 C7 #10 2.871 0.200 0.453 -0.253 -2.001 3.633 0.027 H3 #16 C9 #12 3.453 -0.024 0.052 -0.076 -1.896 3.633 0.027 H3 #16 H1 #14 2.500 0.044 0.176 -0.132 0.977 2.970 0.022 H3 #16 H2 #15 3.096 -0.020 0.013 -0.033 0.792 2.970 0.022 H4 #17 O1 #3 3.051 -0.026 0.090 -0.116 -6.104 3.280 0.036 H4 #17 C4 #7 2.835 0.244 0.519 -0.274 4.463 3.633 0.027 H4 #17 C5 #8 3.875 -0.024 0.011 -0.035 5.356 3.599 0.028 H4 #17 C6 #9 3.568 -0.028 0.031 -0.059 1.046 3.599 0.028 H4 #17 H1 #14 3.098 -0.020 0.013 -0.033 0.791 2.970 0.022 H4 #17 H2 #15 2.512 0.039 0.167 -0.128 0.972 2.970 0.022 H5 #18 CL2 #2 2.865 0.552 1.116 -0.564 -3.303 3.713 0.053 H5 #18 C1 #4 3.728 -0.027 0.020 -0.046 -1.758 3.633 0.027 H5 #18 C2 #5 2.845 0.232 0.500 -0.268 -2.294 3.633 0.027 H5 #18 C3 #6 2.703 0.475 0.847 -0.372 -0.688 3.633 0.027 H5 #18 C4 #7 3.503 -0.026 0.044 -0.070 4.832 3.633 0.027 H5 #18 C5 #8 2.888 0.158 0.393 -0.234 5.366 3.599 0.028 H5 #18 C10 #13 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H5 #18 H3 #16 2.463 0.064 0.209 -0.146 1.322 2.970 0.022 H6 #19 CL2 #2 4.019 -0.044 0.019 -0.062 -2.366 3.713 0.053 H6 #19 C6 #9 3.553 -0.028 0.033 -0.061 1.051 3.599 0.028 H6 #19 H5 #18 2.483 0.053 0.191 -0.138 0.983 2.970 0.022 H7 #20 CL1 #1 4.104 -0.040 0.014 -0.054 -2.318 3.713 0.053 H7 #20 C5 #8 3.669 -0.028 0.022 -0.050 5.653 3.599 0.028 H7 #20 C6 #9 2.928 0.123 0.337 -0.214 1.271 3.599 0.028 H7 #20 C10 #13 2.968 0.093 0.289 -0.196 0.000 3.599 0.028 H7 #20 H5 #18 3.115 -0.020 0.012 -0.032 0.787 2.970 0.022 H8 #21 C6 #9 3.585 -0.028 0.029 -0.058 1.041 3.599 0.028 H8 #21 H5 #18 2.482 0.053 0.192 -0.139 0.984 2.970 0.022 H8 #21 H6 #19 2.517 0.037 0.163 -0.127 0.970 2.970 0.022 H8 #21 H7 #20 3.103 -0.020 0.012 -0.032 0.790 2.970 0.022 H9 #22 C6 #9 2.980 0.086 0.277 -0.192 1.249 3.599 0.028 H9 #22 C10 #13 2.802 0.258 0.542 -0.284 0.000 3.599 0.028 H9 #22 H5 #18 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022 H9 #22 H6 #19 3.098 -0.020 0.012 -0.033 0.791 2.970 0.022 H9 #22 H7 #20 2.514 0.038 0.166 -0.128 0.971 2.970 0.022 H10 #23 CL1 #1 2.935 0.381 0.864 -0.483 0.000 3.713 0.053 H10 #23 C1 #4 3.157 0.018 0.155 -0.137 0.000 3.633 0.027 H10 #23 C3 #6 2.703 0.474 0.846 -0.372 0.000 3.633 0.027 H10 #23 C4 #7 2.897 0.173 0.411 -0.238 0.000 3.633 0.027 H10 #23 C5 #8 2.817 0.238 0.513 -0.275 0.000 3.599 0.028 H10 #23 C7 #10 3.530 -0.027 0.040 -0.066 0.000 3.633 0.027 H11 #24 C1 #4 3.021 0.076 0.258 -0.182 0.000 3.633 0.027 H11 #24 C2 #5 3.824 -0.025 0.014 -0.039 0.000 3.633 0.027 H11 #24 C3 #6 2.886 0.184 0.428 -0.244 0.000 3.633 0.027 H11 #24 C4 #7 3.787 -0.026 0.016 -0.042 0.000 3.633 0.027 H11 #24 C5 #8 3.588 -0.028 0.029 -0.057 0.000 3.599 0.028 H11 #24 C7 #10 2.834 0.245 0.520 -0.275 0.000 3.633 0.027 H11 #24 C8 #11 3.431 -0.023 0.057 -0.080 0.000 3.633 0.027 H11 #24 C9 #12 2.865 0.207 0.463 -0.256 0.000 3.633 0.027 H11 #24 H1 #14 2.536 0.029 0.150 -0.121 0.000 2.970 0.022 H11 #24 H9 #22 2.269 0.262 0.509 -0.247 0.000 2.970 0.022 H12 #25 CL1 #1 3.032 0.213 0.605 -0.391 0.000 3.713 0.053 H12 #25 C3 #6 3.471 -0.025 0.049 -0.074 0.000 3.633 0.027 H12 #25 C4 #7 3.834 -0.025 0.014 -0.039 0.000 3.633 0.027 H12 #25 C5 #8 3.001 0.073 0.256 -0.183 0.000 3.599 0.028 H12 #25 C7 #10 2.847 0.229 0.495 -0.267 0.000 3.633 0.027 H12 #25 C8 #11 2.921 0.150 0.376 -0.226 0.000 3.633 0.027 H12 #25 C9 #12 3.195 0.008 0.135 -0.127 0.000 3.633 0.027 H12 #25 H7 #20 2.350 0.154 0.351 -0.197 0.000 2.970 0.022 H12 #25 H9 #22 2.893 -0.021 0.030 -0.051 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(2,6-DIMETHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE ACETIC ACID S 981051418 New Structure Name/Conformational Index: KAGBOJ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=C C1 #2 C=C C2 #3 C=C C3 #4 C=OR C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 CB C8 #9 CB C9 #10 CB O2 #11 O=CR C10 #12 CB C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB C15 #17 CB O3 #18 OC=C C16 #19 CR O4 #20 OC=C C17 #21 CR H1 #22 HC H2 #23 HC H3 #24 HC H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HC H11 #32 HC H12 #33 HC H13 #34 HC H14 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 C1 #2 2 C2 #3 2 C3 #4 3 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 37 C8 #9 37 C9 #10 37 O2 #11 7 C10 #12 37 C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37 C15 #17 37 O3 #18 6 C16 #19 1 O4 #20 6 C17 #21 1 H1 #22 5 H2 #23 5 H3 #24 5 H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 5 H11 #32 5 H12 #33 5 H13 #34 5 H14 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 O2 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000 C15 #17 0.000 O3 #18 0.000 C16 #19 0.000 O4 #20 0.000 C17 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.159 C1 #2 0.048 C2 #3 -0.136 C3 #4 0.469 C4 #5 -0.150 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.150 C8 #9 0.083 C9 #10 0.086 O2 #11 -0.570 C10 #12 0.028 C11 #13 0.083 C12 #14 -0.150 C13 #15 -0.150 C14 #16 -0.150 C15 #17 0.083 O3 #18 -0.363 C16 #19 0.280 O4 #20 -0.363 C17 #21 0.280 H1 #22 0.150 H2 #23 0.150 H3 #24 0.150 H4 #25 0.150 H5 #26 0.150 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.150 H10 #31 0.150 H11 #32 0.150 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 78.37133 Bond Stretching 3.44721 Angle Bending 17.71998 Out-of-Plane Bending 0.00109 Stretch-Bend 0.57458 Bond Torsion Rotatable Bonds 7.33623 Ring Bonds 0.00415 Total Torsion 7.34038 Nonbonded vdW Repulsion 94.75113 vdW Attraction -44.56381 Net vdW 50.18732 Electrostatic -0.89923 RMS gradient = 3.57E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 6 2 0 1.383 1.373 0.010 0.042 5.520 O1 #1 C8 #9 6 37 0 1.372 1.376 -0.004 0.006 5.614 C1 #2 C2 #3 2 2 0 1.340 1.333 0.007 0.036 9.505 C1 #2 C10 #12 2 37 1 1.475 1.449 0.026 0.231 5.007 C2 #3 C3 #4 2 3 1 1.470 1.468 0.002 0.002 4.565 C2 #3 H1 #22 2 5 0 1.081 1.083 -0.002 0.001 5.170 C3 #4 C9 #10 3 37 1 1.471 1.457 0.014 0.066 4.488 C3 #4 O2 #11 3 7 0 1.224 1.222 0.002 0.006 12.950 C4 #5 C5 #6 37 37 0 1.396 1.374 0.022 0.180 5.573 C4 #5 C9 #10 37 37 0 1.398 1.374 0.024 0.224 5.573 C4 #5 H2 #23 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #6 C6 #7 37 37 0 1.397 1.374 0.023 0.196 5.573 C5 #6 H3 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #7 C7 #8 37 37 0 1.397 1.374 0.023 0.199 5.573 C6 #7 H4 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #8 C8 #9 37 37 0 1.395 1.374 0.021 0.166 5.573 C7 #8 H5 #26 37 5 0 1.087 1.084 0.003 0.003 5.306 C8 #9 C9 #10 37 37 0 1.393 1.374 0.019 0.141 5.573 C10 #12 C11 #13 37 37 0 1.413 1.374 0.039 0.576 5.573 C10 #12 C15 #17 37 37 0 1.413 1.374 0.039 0.569 5.573 C11 #13 C12 #14 37 37 0 1.398 1.374 0.024 0.212 5.573 C11 #13 O3 #18 37 6 0 1.373 1.376 -0.003 0.003 5.614 C12 #14 C13 #15 37 37 0 1.395 1.374 0.021 0.170 5.573 C12 #14 H11 #32 37 5 0 1.085 1.084 0.001 0.000 5.306 C13 #15 C14 #16 37 37 0 1.395 1.374 0.021 0.171 5.573 C13 #15 H10 #31 37 5 0 1.088 1.084 0.004 0.005 5.306 C14 #16 C15 #17 37 37 0 1.397 1.374 0.023 0.211 5.573 C14 #16 H9 #30 37 5 0 1.085 1.084 0.001 0.000 5.306 C15 #17 O4 #20 37 6 0 1.373 1.376 -0.003 0.003 5.614 O3 #18 C16 #19 6 1 0 1.421 1.418 0.003 0.003 5.047 C16 #19 H12 #33 1 5 0 1.094 1.093 0.001 0.001 4.766 C16 #19 H13 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 C16 #19 H14 #35 1 5 0 1.095 1.093 0.002 0.001 4.766 O4 #20 C17 #21 6 1 0 1.421 1.418 0.003 0.003 5.047 C17 #21 H6 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C17 #21 H7 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C17 #21 H8 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.4472 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C8 2 6 37 0 117.893 110.694 7.199 1.530 1.418 O1 C1 #2 C2 6 2 2 0 125.145 121.267 3.878 0.358 1.117 O1 C1 #2 C10 6 2 37 1 114.167 114.441 -0.274 0.002 1.198 C2 C1 #2 C10 2 2 37 1 120.687 117.508 3.179 0.130 0.598 C1 C2 #3 C3 2 2 3 1 118.816 111.297 7.519 0.640 0.545 C1 C2 #3 H1 2 2 5 0 123.674 121.004 2.670 0.082 0.535 C3 C2 #3 H1 3 2 5 1 117.510 117.291 0.219 0.001 0.487 C2 C3 #4 C9 2 3 37 2 116.489 112.935 3.554 0.263 0.973 C2 C3 #4 O2 2 3 7 1 121.165 122.623 -1.458 0.044 0.936 C9 C3 #4 O2 37 3 7 1 122.346 119.968 2.378 0.089 0.734 C5 C4 #5 C9 37 37 37 0 119.580 119.977 -0.397 0.002 0.669 C5 C4 #5 H2 37 37 5 0 120.155 120.571 -0.416 0.002 0.563 C9 C4 #5 H2 37 37 5 0 120.265 120.571 -0.306 0.001 0.563 C4 C5 #6 C6 37 37 37 0 120.033 119.977 0.056 0.000 0.669 C4 C5 #6 H3 37 37 5 0 119.908 120.571 -0.663 0.005 0.563 C6 C5 #6 H3 37 37 5 0 120.059 120.571 -0.512 0.003 0.563 C5 C6 #7 C7 37 37 37 0 120.161 119.977 0.184 0.000 0.669 C5 C6 #7 H4 37 37 5 0 119.943 120.571 -0.628 0.005 0.563 C7 C6 #7 H4 37 37 5 0 119.896 120.571 -0.675 0.006 0.563 C6 C7 #8 C8 37 37 37 0 119.877 119.977 -0.100 0.000 0.669 C6 C7 #8 H5 37 37 5 0 120.121 120.571 -0.450 0.003 0.563 C8 C7 #8 H5 37 37 5 0 120.001 120.571 -0.570 0.004 0.563 O1 C8 #9 C7 6 37 37 0 117.208 116.495 0.713 0.011 0.968 O1 C8 #9 C9 6 37 37 0 122.900 116.495 6.405 0.832 0.968 C7 C8 #9 C9 37 37 37 0 119.893 119.977 -0.084 0.000 0.669 C3 C9 #10 C4 3 37 37 1 120.787 114.475 6.312 0.666 0.798 C3 C9 #10 C8 3 37 37 1 118.758 114.475 4.283 0.311 0.798 C4 C9 #10 C8 37 37 37 0 120.456 119.977 0.479 0.003 0.669 C1 C10 #12 C11 2 37 37 1 120.152 119.695 0.457 0.003 0.712 C1 C10 #12 C15 2 37 37 1 119.800 119.695 0.105 0.000 0.712 C11 C10 #12 C15 37 37 37 0 120.047 119.977 0.070 0.000 0.669 C10 C11 #13 C12 37 37 37 0 119.431 119.977 -0.546 0.004 0.669 C10 C11 #13 O3 37 37 6 0 116.340 116.495 -0.155 0.001 0.968 C12 C11 #13 O3 37 37 6 0 124.229 116.495 7.734 1.201 0.968 C11 C12 #14 C13 37 37 37 0 120.306 119.977 0.329 0.002 0.669 C11 C12 #14 H11 37 37 5 0 121.927 120.571 1.356 0.022 0.563 C13 C12 #14 H11 37 37 5 0 117.768 120.571 -2.803 0.099 0.563 C12 C13 #15 C14 37 37 37 0 120.472 119.977 0.495 0.004 0.669 C12 C13 #15 H10 37 37 5 0 119.767 120.571 -0.804 0.008 0.563 C14 C13 #15 H10 37 37 5 0 119.761 120.571 -0.810 0.008 0.563 C13 C14 #16 C15 37 37 37 0 120.305 119.977 0.328 0.002 0.669 C13 C14 #16 H9 37 37 5 0 117.772 120.571 -2.799 0.099 0.563 C15 C14 #16 H9 37 37 5 0 121.923 120.571 1.352 0.022 0.563 C10 C15 #17 C14 37 37 37 0 119.439 119.977 -0.538 0.004 0.669 C10 C15 #17 O4 37 37 6 0 116.331 116.495 -0.164 0.001 0.968 C14 C15 #17 O4 37 37 6 0 124.228 116.495 7.733 1.200 0.968 C11 O3 #18 C16 37 6 1 0 117.763 102.846 14.917 4.698 1.075 O3 C16 #19 H12 6 1 5 0 107.770 108.577 -0.807 0.011 0.781 O3 C16 #19 H13 6 1 5 0 111.109 108.577 2.532 0.108 0.781 O3 C16 #19 H14 6 1 5 0 111.170 108.577 2.593 0.113 0.781 H12 C16 #19 H13 5 1 5 0 107.657 108.836 -1.179 0.016 0.516 H12 C16 #19 H14 5 1 5 0 107.664 108.836 -1.172 0.016 0.516 H13 C16 #19 H14 5 1 5 0 111.278 108.836 2.442 0.066 0.516 C15 O4 #20 C17 37 6 1 0 117.747 102.846 14.901 4.688 1.075 O4 C17 #21 H6 6 1 5 0 107.774 108.577 -0.803 0.011 0.781 O4 C17 #21 H7 6 1 5 0 111.198 108.577 2.621 0.115 0.781 O4 C17 #21 H8 6 1 5 0 111.085 108.577 2.508 0.106 0.781 H6 C17 #21 H7 5 1 5 0 107.657 108.836 -1.179 0.016 0.516 H6 C17 #21 H8 5 1 5 0 107.656 108.836 -1.180 0.016 0.516 H7 C17 #21 H8 5 1 5 0 111.277 108.836 2.441 0.066 0.516 TOTAL ANGLE STRAIN ENERGY = 17.7200 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C8 2 6 37 0 117.893 7.199 0.010 0.056 0.300 C8 O1 #1 C1 37 6 2 0 117.893 7.199 -0.004 -0.022 0.300 O1 C1 #2 C2 6 2 2 0 125.145 3.878 0.010 0.058 0.576 C2 C1 #2 O1 2 2 6 0 125.145 3.878 0.007 0.008 0.118 O1 C1 #2 C10 6 2 37 2 114.167 -0.274 0.010 -0.002 0.300 C10 C1 #2 O1 37 2 6 2 114.167 -0.274 0.026 -0.005 0.300 C2 C1 #2 C10 2 2 37 2 120.687 3.179 0.007 0.008 0.143 C10 C1 #2 C2 37 2 2 2 120.687 3.179 0.026 0.036 0.172 C1 C2 #3 C3 2 2 3 2 118.816 7.519 0.007 0.021 0.155 C3 C2 #3 C1 3 2 2 2 118.816 7.519 0.002 0.005 0.112 C1 C2 #3 H1 2 2 5 0 123.674 2.670 0.007 0.010 0.207 H1 C2 #3 C1 5 2 2 0 123.674 2.670 -0.002 -0.002 0.157 C3 C2 #3 H1 3 2 5 1 117.510 0.219 0.002 0.000 0.264 H1 C2 #3 C3 5 2 3 1 117.510 0.219 -0.002 0.000 0.156 C2 C3 #4 C9 2 3 37 3 116.489 3.554 0.002 0.006 0.300 C9 C3 #4 C2 37 3 2 3 116.489 3.554 0.014 0.039 0.300 C2 C3 #4 O2 2 3 7 1 121.165 -1.458 0.002 -0.002 0.214 O2 C3 #4 C2 7 3 2 1 121.165 -1.458 0.002 -0.007 0.794 C9 C3 #4 O2 37 3 7 2 122.346 2.378 0.014 0.001 0.007 O2 C3 #4 C9 7 3 37 2 122.346 2.378 0.002 0.011 0.707 C5 C4 #5 C9 37 37 37 0 119.580 -0.397 0.022 0.009 -0.411 C9 C4 #5 C5 37 37 37 0 119.580 -0.397 0.024 0.010 -0.411 C5 C4 #5 H2 37 37 5 0 120.155 -0.416 0.022 -0.006 0.250 H2 C4 #5 C5 5 37 37 0 120.155 -0.416 0.004 -0.001 0.279 C9 C4 #5 H2 37 37 5 0 120.265 -0.306 0.024 -0.005 0.250 H2 C4 #5 C9 5 37 37 0 120.265 -0.306 0.004 -0.001 0.279 C4 C5 #6 C6 37 37 37 0 120.033 0.056 0.022 -0.001 -0.411 C6 C5 #6 C4 37 37 37 0 120.033 0.056 0.023 -0.001 -0.411 C4 C5 #6 H3 37 37 5 0 119.908 -0.663 0.022 -0.009 0.250 H3 C5 #6 C4 5 37 37 0 119.908 -0.663 0.003 -0.002 0.279 C6 C5 #6 H3 37 37 5 0 120.059 -0.512 0.023 -0.007 0.250 H3 C5 #6 C6 5 37 37 0 120.059 -0.512 0.003 -0.001 0.279 C5 C6 #7 C7 37 37 37 0 120.161 0.184 0.023 -0.004 -0.411 C7 C6 #7 C5 37 37 37 0 120.161 0.184 0.023 -0.004 -0.411 C5 C6 #7 H4 37 37 5 0 119.943 -0.628 0.023 -0.009 0.250 H4 C6 #7 C5 5 37 37 0 119.943 -0.628 0.003 -0.002 0.279 C7 C6 #7 H4 37 37 5 0 119.896 -0.675 0.023 -0.010 0.250 H4 C6 #7 C7 5 37 37 0 119.896 -0.675 0.003 -0.002 0.279 C6 C7 #8 C8 37 37 37 0 119.877 -0.100 0.023 0.002 -0.411 C8 C7 #8 C6 37 37 37 0 119.877 -0.100 0.021 0.002 -0.411 C6 C7 #8 H5 37 37 5 0 120.121 -0.450 0.023 -0.006 0.250 H5 C7 #8 C6 5 37 37 0 120.121 -0.450 0.003 -0.001 0.279 C8 C7 #8 H5 37 37 5 0 120.001 -0.570 0.021 -0.007 0.250 H5 C7 #8 C8 5 37 37 0 120.001 -0.570 0.003 -0.001 0.279 O1 C8 #9 C7 6 37 37 0 117.208 0.713 -0.004 -0.006 0.830 C7 C8 #9 O1 37 37 6 0 117.208 0.713 0.021 0.013 0.339 O1 C8 #9 C9 6 37 37 0 122.900 6.405 -0.004 -0.053 0.830 C9 C8 #9 O1 37 37 6 0 122.900 6.405 0.019 0.104 0.339 C7 C8 #9 C9 37 37 37 0 119.893 -0.084 0.021 0.002 -0.411 C9 C8 #9 C7 37 37 37 0 119.893 -0.084 0.019 0.002 -0.411 C3 C9 #10 C4 3 37 37 1 120.787 6.312 0.014 0.041 0.179 C4 C9 #10 C3 37 37 3 1 120.787 6.312 0.024 0.083 0.217 C3 C9 #10 C8 3 37 37 1 118.758 4.283 0.014 0.028 0.179 C8 C9 #10 C3 37 37 3 1 118.758 4.283 0.019 0.045 0.217 C4 C9 #10 C8 37 37 37 0 120.456 0.479 0.024 -0.012 -0.411 C8 C9 #10 C4 37 37 37 0 120.456 0.479 0.019 -0.009 -0.411 C1 C10 #12 C11 2 37 37 1 120.152 0.457 0.026 0.010 0.321 C11 C10 #12 C1 37 37 2 1 120.152 0.457 0.039 0.011 0.235 C1 C10 #12 C15 2 37 37 1 119.800 0.105 0.026 0.002 0.321 C15 C10 #12 C1 37 37 2 1 119.800 0.105 0.039 0.002 0.235 C11 C10 #12 C15 37 37 37 0 120.047 0.070 0.039 -0.003 -0.411 C15 C10 #12 C11 37 37 37 0 120.047 0.070 0.039 -0.003 -0.411 C10 C11 #13 C12 37 37 37 0 119.431 -0.546 0.039 0.022 -0.411 C12 C11 #13 C10 37 37 37 0 119.431 -0.546 0.024 0.013 -0.411 C10 C11 #13 O3 37 37 6 0 116.340 -0.155 0.039 -0.005 0.339 O3 C11 #13 C10 6 37 37 0 116.340 -0.155 -0.003 0.001 0.830 C12 C11 #13 O3 37 37 6 0 124.229 7.734 0.024 0.155 0.339 O3 C11 #13 C12 6 37 37 0 124.229 7.734 -0.003 -0.046 0.830 C11 C12 #14 C13 37 37 37 0 120.306 0.329 0.024 -0.008 -0.411 C13 C12 #14 C11 37 37 37 0 120.306 0.329 0.021 -0.007 -0.411 C11 C12 #14 H11 37 37 5 0 121.927 1.356 0.024 0.020 0.250 H11 C12 #14 C11 5 37 37 0 121.927 1.356 0.001 0.001 0.279 C13 C12 #14 H11 37 37 5 0 117.768 -2.803 0.021 -0.037 0.250 H11 C12 #14 C13 5 37 37 0 117.768 -2.803 0.001 -0.002 0.279 C12 C13 #15 C14 37 37 37 0 120.472 0.495 0.021 -0.011 -0.411 C14 C13 #15 C12 37 37 37 0 120.472 0.495 0.021 -0.011 -0.411 C12 C13 #15 H10 37 37 5 0 119.767 -0.804 0.021 -0.011 0.250 H10 C13 #15 C12 5 37 37 0 119.767 -0.804 0.004 -0.002 0.279 C14 C13 #15 H10 37 37 5 0 119.761 -0.810 0.021 -0.011 0.250 H10 C13 #15 C14 5 37 37 0 119.761 -0.810 0.004 -0.002 0.279 C13 C14 #16 C15 37 37 37 0 120.305 0.328 0.021 -0.007 -0.411 C15 C14 #16 C13 37 37 37 0 120.305 0.328 0.023 -0.008 -0.411 C13 C14 #16 H9 37 37 5 0 117.772 -2.799 0.021 -0.037 0.250 H9 C14 #16 C13 5 37 37 0 117.772 -2.799 0.001 -0.002 0.279 C15 C14 #16 H9 37 37 5 0 121.923 1.352 0.023 0.020 0.250 H9 C14 #16 C15 5 37 37 0 121.923 1.352 0.001 0.001 0.279 C10 C15 #17 C14 37 37 37 0 119.439 -0.538 0.039 0.022 -0.411 C14 C15 #17 C10 37 37 37 0 119.439 -0.538 0.023 0.013 -0.411 C10 C15 #17 O4 37 37 6 0 116.331 -0.164 0.039 -0.005 0.339 O4 C15 #17 C10 6 37 37 0 116.331 -0.164 -0.003 0.001 0.830 C14 C15 #17 O4 37 37 6 0 124.228 7.733 0.023 0.155 0.339 O4 C15 #17 C14 6 37 37 0 124.228 7.733 -0.003 -0.044 0.830 C11 O3 #18 C16 37 6 1 0 117.763 14.917 -0.003 -0.040 0.375 C16 O3 #18 C11 1 6 37 0 117.763 14.917 0.003 0.018 0.163 O3 C16 #19 H12 6 1 5 0 107.770 -0.807 0.003 -0.003 0.436 H12 C16 #19 O3 5 1 6 0 107.770 -0.807 0.001 0.000 0.013 O3 C16 #19 H13 6 1 5 0 111.109 2.532 0.003 0.008 0.436 H13 C16 #19 O3 5 1 6 0 111.109 2.532 0.002 0.000 0.013 O3 C16 #19 H14 6 1 5 0 111.170 2.593 0.003 0.009 0.436 H14 C16 #19 O3 5 1 6 0 111.170 2.593 0.002 0.000 0.013 H12 C16 #19 H13 5 1 5 0 107.657 -1.179 0.001 0.000 0.115 H13 C16 #19 H12 5 1 5 0 107.657 -1.179 0.002 -0.001 0.115 H12 C16 #19 H14 5 1 5 0 107.664 -1.172 0.001 0.000 0.115 H14 C16 #19 H12 5 1 5 0 107.664 -1.172 0.002 -0.001 0.115 H13 C16 #19 H14 5 1 5 0 111.278 2.442 0.002 0.001 0.115 H14 C16 #19 H13 5 1 5 0 111.278 2.442 0.002 0.001 0.115 C15 O4 #20 C17 37 6 1 0 117.747 14.901 -0.003 -0.039 0.375 C17 O4 #20 C15 1 6 37 0 117.747 14.901 0.003 0.018 0.163 O4 C17 #21 H6 6 1 5 0 107.774 -0.803 0.003 -0.003 0.436 H6 C17 #21 O4 5 1 6 0 107.774 -0.803 0.001 0.000 0.013 O4 C17 #21 H7 6 1 5 0 111.198 2.621 0.003 0.008 0.436 H7 C17 #21 O4 5 1 6 0 111.198 2.621 0.002 0.000 0.013 O4 C17 #21 H8 6 1 5 0 111.085 2.508 0.003 0.008 0.436 H8 C17 #21 O4 5 1 6 0 111.085 2.508 0.002 0.000 0.013 H6 C17 #21 H7 5 1 5 0 107.657 -1.179 0.001 0.000 0.115 H7 C17 #21 H6 5 1 5 0 107.657 -1.179 0.002 -0.001 0.115 H6 C17 #21 H8 5 1 5 0 107.656 -1.180 0.001 0.000 0.115 H8 C17 #21 H6 5 1 5 0 107.656 -1.180 0.002 -0.001 0.115 H7 C17 #21 H8 5 1 5 0 111.277 2.441 0.002 0.001 0.115 H8 C17 #21 H7 5 1 5 0 111.277 2.441 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5746 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 C10 #12 6 2 2 37 -0.426 0.000 0.020 O1 C1 C10 C2 #3 6 2 37 2 0.382 0.000 0.020 C2 C1 C10 O1 #1 2 2 37 6 -0.405 0.000 0.020 C1 C2 C3 H1 #22 2 2 3 5 0.080 0.000 0.012 C1 C2 H1 C3 #4 2 2 5 3 -0.084 0.000 0.012 C3 C2 H1 C1 #2 3 2 5 2 0.079 0.000 0.012 C2 C3 C9 O2 #11 2 3 37 7 0.000 0.000 0.130 C2 C3 O2 C9 #10 2 3 7 37 0.000 0.000 0.130 C9 C3 O2 C2 #3 37 3 7 2 0.000 0.000 0.130 C5 C4 C9 H2 #23 37 37 37 5 0.000 0.000 0.015 C5 C4 H2 C9 #10 37 37 5 37 0.000 0.000 0.015 C9 C4 H2 C5 #6 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H3 #24 37 37 37 5 0.000 0.000 0.015 C4 C5 H3 C6 #7 37 37 5 37 0.000 0.000 0.015 C6 C5 H3 C4 #5 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H4 #25 37 37 37 5 0.000 0.000 0.015 C5 C6 H4 C7 #8 37 37 5 37 0.000 0.000 0.015 C7 C6 H4 C5 #6 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H5 #26 37 37 37 5 0.000 0.000 0.015 C6 C7 H5 C8 #9 37 37 5 37 0.000 0.000 0.015 C8 C7 H5 C6 #7 37 37 5 37 0.000 0.000 0.015 O1 C8 C7 C9 #10 6 37 37 37 0.000 0.000 0.048 O1 C8 C9 C7 #8 6 37 37 37 0.000 0.000 0.048 C7 C8 C9 O1 #1 37 37 37 6 0.000 0.000 0.048 C3 C9 C4 C8 #9 3 37 37 37 0.000 0.000 0.027 C3 C9 C8 C4 #5 3 37 37 37 0.000 0.000 0.027 C4 C9 C8 C3 #4 37 37 37 3 0.000 0.000 0.027 C1 C10 C11 C15 #17 2 37 37 37 -0.100 0.000 0.031 C1 C10 C15 C11 #13 2 37 37 37 0.100 0.000 0.031 C11 C10 C15 C1 #2 37 37 37 2 -0.100 0.000 0.031 C10 C11 C12 O3 #18 37 37 37 6 0.000 0.000 0.048 C10 C11 O3 C12 #14 37 37 6 37 0.000 0.000 0.048 C12 C11 O3 C10 #12 37 37 6 37 0.000 0.000 0.048 C11 C12 C13 H11 #32 37 37 37 5 0.000 0.000 0.015 C11 C12 H11 C13 #15 37 37 5 37 0.000 0.000 0.015 C13 C12 H11 C11 #13 37 37 5 37 0.000 0.000 0.015 C12 C13 C14 H10 #31 37 37 37 5 0.087 0.000 0.015 C12 C13 H10 C14 #16 37 37 5 37 -0.086 0.000 0.015 C14 C13 H10 C12 #14 37 37 5 37 0.086 0.000 0.015 C13 C14 C15 H9 #30 37 37 37 5 0.188 0.000 0.015 C13 C14 H9 C15 #17 37 37 5 37 -0.183 0.000 0.015 C15 C14 H9 C13 #15 37 37 5 37 0.191 0.000 0.015 C10 C15 C14 O4 #20 37 37 37 6 -0.496 0.000 0.048 C10 C15 O4 C14 #16 37 37 6 37 0.482 0.000 0.048 C14 C15 O4 C10 #12 37 37 6 37 -0.523 0.000 0.048 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0011 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 C2 #3 C3 6 2 2 3 0 -0.238 0.000 0.000 12.000 0.000 O1 C1 #2 C2 #3 H1 6 2 2 5 0 179.858 0.000 0.000 12.000 0.000 O1 C1 #2 C10 #12 C11 6 2 37 37 1 100.176 1.938 0.000 2.000 0.000 O1 C1 #2 C10 #12 C15 6 2 37 37 1 -79.939 1.939 0.000 2.000 0.000 O1 C8 #9 C7 #8 C6 6 37 37 37 0 -179.982 0.000 0.000 7.000 0.000 O1 C8 #9 C7 #8 H5 6 37 37 5 0 0.016 0.000 0.000 7.000 0.000 O1 C8 #9 C9 #10 C3 6 37 37 3 0 -0.036 0.000 0.000 7.000 0.000 O1 C8 #9 C9 #10 C4 6 37 37 37 0 179.982 0.000 0.000 7.000 0.000 C1 O1 #1 C8 #9 C7 2 6 37 37 0 179.950 0.000 0.000 3.200 0.000 C1 O1 #1 C8 #9 C9 2 6 37 37 0 -0.057 0.000 0.000 3.200 0.000 C1 C2 #3 C3 #4 C9 2 2 3 37 1 0.126 0.000 0.000 2.500 0.000 C1 C2 #3 C3 #4 O2 2 2 3 7 1 -179.915 0.000 0.362 1.978 0.000 C1 C10 #12 C11 #13 C12 2 37 37 37 0 179.952 0.000 0.000 7.000 0.000 C1 C10 #12 C11 #13 O3 2 37 37 6 0 -0.012 0.000 0.000 7.000 0.000 C1 C10 #12 C15 #17 C14 2 37 37 37 0 -179.967 0.000 0.000 7.000 0.000 C1 C10 #12 C15 #17 O4 2 37 37 6 0 -0.521 0.001 0.000 7.000 0.000 C2 C1 #2 O1 #1 C8 2 2 6 37 0 0.204 0.000 0.000 3.100 0.000 C2 C1 #2 C10 #12 C11 2 2 37 37 1 -80.268 1.609 0.000 1.542 0.434 C2 C1 #2 C10 #12 C15 2 2 37 37 1 99.617 1.821 0.000 1.542 0.434 C2 C3 #4 C9 #10 C4 2 3 37 37 1 179.984 0.000 0.000 2.500 0.000 C2 C3 #4 C9 #10 C8 2 3 37 37 1 0.002 0.000 0.000 2.500 0.000 C3 C2 #3 C1 #2 C10 3 2 2 37 0 -179.743 0.000 0.000 12.000 0.000 C3 C9 #10 C4 #5 C5 3 37 37 37 0 -179.971 0.000 0.000 7.000 0.000 C3 C9 #10 C4 #5 H2 3 37 37 5 0 0.016 0.000 0.000 7.000 0.000 C3 C9 #10 C8 #9 C7 3 37 37 37 0 179.958 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 C7 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 H4 37 37 37 5 0 179.993 0.000 0.000 7.000 0.000 C4 C9 #10 C3 #4 O2 37 37 3 7 1 0.025 0.000 0.000 2.256 0.000 C4 C9 #10 C8 #9 C7 37 37 37 37 0 -0.024 0.000 0.000 7.000 0.000 C5 C4 #5 C9 #10 C8 37 37 37 37 0 0.010 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 C8 37 37 37 37 0 -0.011 0.000 0.000 7.000 0.000 C5 C6 #7 C7 #8 H5 37 37 37 5 0 179.992 0.000 0.000 7.000 0.000 C6 C5 #6 C4 #5 C9 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C6 C5 #6 C4 #5 H2 37 37 37 5 0 -179.984 0.000 0.000 7.000 0.000 C6 C7 #8 C8 #9 C9 37 37 37 37 0 0.024 0.000 0.000 7.000 0.000 C7 C6 #7 C5 #6 H3 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C8 O1 #1 C1 #2 C10 37 6 2 37 2 179.737 0.000 0.000 3.600 0.000 C8 C7 #8 C6 #7 H4 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C8 C9 #10 C3 #4 O2 37 37 3 7 1 -179.956 0.000 0.000 2.256 0.000 C8 C9 #10 C4 #5 H2 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C9 C3 #4 C2 #3 H1 37 3 2 5 1 -179.964 0.000 0.000 2.500 0.000 C9 C4 #5 C5 #6 H3 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C9 C8 #9 C7 #8 H5 37 37 37 5 0 -179.978 0.000 0.000 7.000 0.000 O2 C3 #4 C2 #3 H1 7 3 2 5 1 -0.005 0.000 0.000 2.046 0.000 C10 C1 #2 C2 #3 H1 37 2 2 5 0 0.353 0.000 0.000 12.000 0.000 C10 C11 #13 C12 #14 C13 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C10 C11 #13 C12 #14 H11 37 37 37 5 0 -179.947 0.000 0.000 7.000 0.000 C10 C11 #13 O3 #18 C16 37 37 6 1 0 -178.442 0.003 0.000 4.382 0.000 C10 C15 #17 C14 #16 C13 37 37 37 37 0 0.022 0.000 0.000 7.000 0.000 C10 C15 #17 C14 #16 H9 37 37 37 5 0 179.801 0.000 0.000 7.000 0.000 C10 C15 #17 O4 #20 C17 37 37 6 1 0 177.502 0.008 0.000 4.382 0.000 C11 C10 #12 C15 #17 C14 37 37 37 37 0 -0.082 0.000 0.000 7.000 0.000 C11 C10 #12 C15 #17 O4 37 37 37 6 0 179.364 0.001 0.000 7.000 0.000 C11 C12 #14 C13 #15 C14 37 37 37 37 0 -0.067 0.000 0.000 7.000 0.000 C11 C12 #14 C13 #15 H10 37 37 37 5 0 -179.967 0.000 0.000 7.000 0.000 C11 O3 #18 C16 #19 H12 37 6 1 5 0 179.092 0.000 0.000 0.000 0.106 C11 O3 #18 C16 #19 H13 37 6 1 5 0 -63.189 0.001 0.000 0.000 0.106 C11 O3 #18 C16 #19 H14 37 6 1 5 0 61.329 0.000 0.000 0.000 0.106 C12 C11 #13 C10 #12 C15 37 37 37 37 0 0.068 0.000 0.000 7.000 0.000 C12 C11 #13 O3 #18 C16 37 37 6 1 0 1.596 0.003 0.000 4.382 0.000 C12 C13 #15 C14 #16 C15 37 37 37 37 0 0.053 0.000 0.000 7.000 0.000 C12 C13 #15 C14 #16 H9 37 37 37 5 0 -179.735 0.000 0.000 7.000 0.000 C13 C12 #14 C11 #13 O3 37 37 37 6 0 179.968 0.000 0.000 7.000 0.000 C13 C14 #16 C15 #17 O4 37 37 37 6 0 -179.378 0.001 0.000 7.000 0.000 C14 C13 #15 C12 #14 H11 37 37 37 5 0 179.889 0.000 0.000 7.000 0.000 C14 C15 #17 O4 #20 C17 37 37 6 1 0 -3.081 0.013 0.000 4.382 0.000 C15 C10 #12 C11 #13 O3 37 37 37 6 0 -179.897 0.000 0.000 7.000 0.000 C15 C14 #16 C13 #15 H10 37 37 37 5 0 179.953 0.000 0.000 7.000 0.000 C15 O4 #20 C17 #21 H6 37 6 1 5 0 -178.313 0.000 0.000 0.000 0.106 C15 O4 #20 C17 #21 H7 37 6 1 5 0 -60.540 0.000 0.000 0.000 0.106 C15 O4 #20 C17 #21 H8 37 6 1 5 0 63.979 0.001 0.000 0.000 0.106 O3 C11 #13 C12 #14 H11 6 37 37 5 0 0.014 0.000 0.000 7.000 0.000 O4 C15 #17 C14 #16 H9 6 37 37 5 0 0.401 0.000 0.000 7.000 0.000 H2 C4 #5 C5 #6 H3 5 37 37 5 0 0.011 0.000 0.000 7.000 0.000 H3 C5 #6 C6 #7 H4 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H4 C6 #7 C7 #8 H5 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H9 C14 #16 C13 #15 H10 5 37 37 5 0 0.165 0.000 0.000 7.000 0.000 H10 C13 #15 C12 #14 H11 5 37 37 5 0 -0.012 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.3404 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 56.624 50.187 94.751 -44.564 -0.899 7.336 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 O1 #1 2.850 1.044 1.908 -0.864 -6.419 3.799 0.067 C4 #5 O1 #1 3.696 -0.051 0.138 -0.189 1.588 3.936 0.063 C4 #5 C1 #2 4.174 -0.068 0.072 -0.140 -0.570 4.193 0.068 C4 #5 C2 #3 3.797 -0.025 0.234 -0.259 1.317 4.193 0.068 C5 #6 O1 #1 4.164 -0.056 0.030 -0.087 1.882 3.936 0.063 C5 #6 C3 #4 3.769 -0.041 0.189 -0.230 -4.591 4.095 0.067 C6 #7 O1 #1 3.647 -0.043 0.163 -0.206 1.609 3.936 0.063 C6 #7 C1 #2 4.776 -0.045 0.012 -0.058 -0.499 4.193 0.068 C6 #7 C3 #4 4.256 -0.063 0.041 -0.104 -5.430 4.095 0.067 C7 #8 C1 #2 3.623 0.059 0.410 -0.351 -0.491 4.193 0.068 C7 #8 C2 #3 4.193 -0.068 0.068 -0.136 1.592 4.193 0.068 C7 #8 C3 #4 3.750 -0.036 0.201 -0.238 -4.614 4.095 0.067 C7 #8 C4 #5 2.797 3.930 5.773 -1.843 1.968 4.193 0.068 C8 #9 C2 #3 2.799 3.900 5.734 -1.834 -0.978 4.193 0.068 C8 #9 C5 #6 2.793 3.980 5.838 -1.858 -1.084 4.193 0.068 C9 #10 C1 #2 2.776 4.220 6.151 -1.931 0.367 4.193 0.068 C9 #10 C6 #7 2.785 4.098 5.992 -1.894 -1.136 4.193 0.068 O2 #11 O1 #1 4.074 -0.047 0.012 -0.059 7.307 3.526 0.076 O2 #11 C1 #2 3.536 -0.019 0.218 -0.237 -1.912 3.916 0.061 O2 #11 C4 #5 2.847 1.398 2.354 -0.956 7.350 3.916 0.061 O2 #11 C5 #6 4.240 -0.051 0.022 -0.072 6.618 3.916 0.061 O2 #11 C8 #9 3.593 -0.034 0.179 -0.213 -3.215 3.916 0.061 C10 #12 C3 #4 3.793 -0.045 0.175 -0.221 0.864 4.095 0.067 C10 #12 C7 #8 4.759 -0.046 0.013 -0.059 -0.294 4.193 0.068 C10 #12 C8 #9 3.668 0.030 0.354 -0.324 0.157 4.193 0.068 C10 #12 C9 #10 4.248 -0.067 0.057 -0.125 0.189 4.193 0.068 C11 #13 O1 #1 3.347 0.096 0.456 -0.360 -0.963 3.936 0.063 C11 #13 C2 #3 3.252 0.661 1.365 -0.704 -0.844 4.193 0.068 C11 #13 C3 #4 4.593 -0.048 0.015 -0.063 2.770 4.095 0.067 C11 #13 C8 #9 4.571 -0.055 0.022 -0.077 0.489 4.193 0.068 C12 #14 C1 #2 3.779 -0.019 0.248 -0.267 -0.471 4.193 0.068 C12 #14 C2 #3 4.529 -0.057 0.025 -0.082 1.475 4.193 0.068 C13 #15 C1 #2 4.271 -0.067 0.054 -0.120 -0.557 4.193 0.068 C13 #15 C10 #12 2.796 3.941 5.788 -1.846 -0.373 4.193 0.068 C14 #16 O1 #1 4.437 -0.044 0.013 -0.057 1.767 3.936 0.063 C14 #16 C1 #2 3.776 -0.018 0.250 -0.268 -0.472 4.193 0.068 C14 #16 C2 #3 4.628 -0.052 0.019 -0.071 1.444 4.193 0.068 C14 #16 C11 #13 2.808 3.785 5.584 -1.798 -1.078 4.193 0.068 C15 #17 O1 #1 3.175 0.320 0.826 -0.505 -1.014 3.936 0.063 C15 #17 C2 #3 3.390 0.334 0.874 -0.539 -0.810 4.193 0.068 C15 #17 C3 #4 4.682 -0.044 0.012 -0.056 2.718 4.095 0.067 C15 #17 C8 #9 4.433 -0.061 0.033 -0.094 0.504 4.193 0.068 C15 #17 C12 #14 2.808 3.786 5.584 -1.798 -1.078 4.193 0.068 O3 #18 O1 #1 3.496 -0.076 0.095 -0.171 5.404 3.558 0.076 O3 #18 C1 #2 2.764 2.140 3.369 -1.229 -1.550 3.936 0.063 O3 #18 C2 #3 3.235 0.224 0.672 -0.448 4.969 3.936 0.063 O3 #18 C3 #4 4.334 -0.044 0.012 -0.056 -12.888 3.799 0.067 O3 #18 C8 #9 4.460 -0.043 0.012 -0.055 -2.202 3.936 0.063 O3 #18 C13 #15 3.706 -0.052 0.134 -0.186 3.606 3.936 0.063 O3 #18 C14 #16 4.179 -0.056 0.029 -0.085 4.270 3.936 0.063 O3 #18 C15 #17 3.671 -0.047 0.151 -0.198 -2.002 3.936 0.063 C16 #19 C1 #2 4.184 -0.065 0.047 -0.112 1.061 4.075 0.067 C16 #19 C2 #3 4.567 -0.048 0.015 -0.063 -2.731 4.075 0.067 C16 #19 C10 #12 3.668 -0.017 0.247 -0.264 0.533 4.075 0.067 C16 #19 C12 #14 2.823 2.626 4.047 -1.421 -3.641 4.075 0.067 C16 #19 C13 #15 4.218 -0.063 0.043 -0.106 -3.268 4.075 0.067 O4 #20 O1 #1 3.177 -0.007 0.313 -0.319 5.939 3.558 0.076 O4 #20 C1 #2 2.756 2.210 3.462 -1.252 -1.554 3.936 0.063 O4 #20 C2 #3 3.494 0.003 0.275 -0.272 4.606 3.936 0.063 O4 #20 C8 #9 4.186 -0.055 0.028 -0.084 -2.345 3.936 0.063 O4 #20 C11 #13 3.671 -0.047 0.151 -0.198 -2.002 3.936 0.063 O4 #20 C12 #14 4.179 -0.056 0.029 -0.085 4.270 3.936 0.063 O4 #20 C13 #15 3.706 -0.052 0.134 -0.186 3.606 3.936 0.063 C17 #21 C1 #2 4.175 -0.065 0.049 -0.114 1.063 4.075 0.067 C17 #21 C10 #12 3.668 -0.017 0.247 -0.264 0.533 4.075 0.067 C17 #21 C13 #15 4.218 -0.063 0.043 -0.106 -3.268 4.075 0.067 C17 #21 C14 #16 2.823 2.625 4.046 -1.421 -3.640 4.075 0.067 H1 #22 O1 #1 3.408 -0.034 0.026 -0.060 -1.720 3.325 0.035 H1 #22 C8 #9 3.880 -0.024 0.018 -0.042 1.046 3.793 0.025 H1 #22 C9 #10 3.475 -0.013 0.074 -0.087 0.913 3.793 0.025 H1 #22 O2 #11 2.605 0.243 0.566 -0.323 -8.020 3.280 0.036 H1 #22 C10 #12 2.718 0.670 1.094 -0.424 0.383 3.793 0.025 H1 #22 C11 #13 3.300 0.015 0.137 -0.122 1.227 3.793 0.025 H1 #22 C15 #17 3.556 -0.019 0.055 -0.075 1.140 3.793 0.025 H1 #22 O3 #18 3.332 -0.035 0.034 -0.070 -5.339 3.325 0.035 H2 #23 C3 #4 2.719 0.440 0.798 -0.358 6.333 3.633 0.027 H2 #23 C6 #7 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H2 #23 C7 #8 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H2 #23 C8 #9 3.408 -0.006 0.093 -0.099 0.891 3.793 0.025 H2 #23 O2 #11 2.572 0.299 0.649 -0.350 -10.829 3.280 0.036 H3 #24 C7 #8 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H3 #24 C8 #9 3.881 -0.024 0.018 -0.042 1.045 3.793 0.025 H3 #24 C9 #10 3.401 -0.004 0.096 -0.100 0.933 3.793 0.025 H3 #24 H2 #23 2.484 0.052 0.190 -0.138 2.211 2.970 0.022 H4 #25 C4 #5 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #25 C8 #9 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025 H4 #25 C9 #10 3.872 -0.024 0.019 -0.043 1.095 3.793 0.025 H4 #25 H3 #24 2.484 0.052 0.190 -0.138 2.211 2.970 0.022 H5 #26 O1 #1 2.581 0.340 0.705 -0.365 -2.261 3.325 0.035 H5 #26 C1 #2 3.960 -0.023 0.014 -0.037 0.600 3.793 0.025 H5 #26 C4 #5 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H5 #26 C5 #6 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H5 #26 C9 #10 3.398 -0.004 0.097 -0.101 0.934 3.793 0.025 H5 #26 H4 #25 2.484 0.052 0.190 -0.138 2.211 2.970 0.022 H6 #27 C14 #16 3.900 -0.024 0.017 -0.041 0.000 3.793 0.025 H6 #27 C15 #17 3.290 0.018 0.142 -0.124 0.000 3.793 0.025 H7 #28 C10 #12 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025 H7 #28 C14 #16 2.817 0.434 0.771 -0.337 0.000 3.793 0.025 H7 #28 C15 #17 2.708 0.699 1.133 -0.434 0.000 3.793 0.025 H8 #29 C10 #12 4.053 -0.021 0.010 -0.032 0.000 3.793 0.025 H8 #29 C14 #16 2.823 0.423 0.755 -0.333 0.000 3.793 0.025 H8 #29 C15 #17 2.730 0.636 1.047 -0.412 0.000 3.793 0.025 H9 #30 C10 #12 3.426 -0.008 0.088 -0.095 0.305 3.793 0.025 H9 #30 C11 #13 3.892 -0.024 0.018 -0.042 1.043 3.793 0.025 H9 #30 C12 #14 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H9 #30 O4 #20 2.752 0.109 0.350 -0.241 -4.833 3.325 0.035 H9 #30 C17 #21 2.544 0.890 1.417 -0.527 5.376 3.599 0.028 H9 #30 H7 #28 2.365 0.139 0.328 -0.189 0.000 2.970 0.022 H9 #30 H8 #29 2.338 0.167 0.370 -0.203 0.000 2.970 0.022 H10 #31 C10 #12 3.884 -0.024 0.018 -0.042 0.360 3.793 0.025 H10 #31 C11 #13 3.405 -0.005 0.094 -0.099 0.892 3.793 0.025 H10 #31 C15 #17 3.405 -0.005 0.094 -0.099 0.892 3.793 0.025 H10 #31 H9 #30 2.441 0.077 0.232 -0.154 2.250 2.970 0.022 H11 #32 C10 #12 3.426 -0.008 0.088 -0.095 0.305 3.793 0.025 H11 #32 C14 #16 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H11 #32 C15 #17 3.892 -0.024 0.018 -0.042 1.042 3.793 0.025 H11 #32 O3 #18 2.752 0.108 0.350 -0.241 -4.833 3.325 0.035 H11 #32 C16 #19 2.544 0.892 1.420 -0.528 5.377 3.599 0.028 H11 #32 H10 #31 2.441 0.077 0.232 -0.154 2.250 2.970 0.022 H12 #33 C11 #13 3.291 0.018 0.142 -0.124 0.000 3.793 0.025 H12 #33 C12 #14 3.900 -0.024 0.017 -0.041 0.000 3.793 0.025 H13 #34 C10 #12 4.046 -0.022 0.011 -0.032 0.000 3.793 0.025 H13 #34 C11 #13 2.725 0.649 1.065 -0.416 0.000 3.793 0.025 H13 #34 C12 #14 2.822 0.425 0.758 -0.333 0.000 3.793 0.025 H13 #34 H11 #32 2.343 0.161 0.362 -0.201 0.000 2.970 0.022 H14 #35 C10 #12 4.023 -0.022 0.011 -0.033 0.000 3.793 0.025 H14 #35 C11 #13 2.713 0.683 1.112 -0.428 0.000 3.793 0.025 H14 #35 C12 #14 2.818 0.433 0.770 -0.336 0.000 3.793 0.025 H14 #35 H11 #32 2.358 0.145 0.338 -0.193 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5,6,6-TRIMETHYL-2,3-BENZO-4-THIA-1-AZABICYCLO(3.2.0)HEPTAN- 981051418 New Structure Name/Conformational Index: KAKGOS RING 1 HAS 3 SUBRINGS SUBRING 3 IS A 4-MEMBERED RING PI PAIR ON O OR S 1 PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S N1 #2 NC=O O1 #3 O=CN C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 C=ON C8 #11 CR4R C9 #12 CR4R C10 #13 CR C11 #14 CR C12 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 N1 #2 10 O1 #3 7 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 3 C8 #11 20 C9 #12 20 C10 #13 1 C11 #14 1 C12 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 O1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.319 N1 #2 -0.402 O1 #3 -0.570 C1 #4 0.102 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 0.117 C7 #10 0.577 C8 #11 0.053 C9 #12 0.442 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 27.94948 Bond Stretching 3.27211 Angle Bending 8.68921 Out-of-Plane Bending -3.70992 Stretch-Bend -0.90989 Bond Torsion Rotatable Bonds 0.75739 Ring Bonds 21.42084 Total Torsion 22.17823 Nonbonded vdW Repulsion 53.76831 vdW Attraction -31.56530 Net vdW 22.20301 Electrostatic -23.77327 RMS gradient = 2.62E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #4 15 37 0 1.778 1.765 0.013 0.040 3.565 S1 #1 C9 #12 15 20 0 1.869 1.822 0.047 0.396 2.757 N1 #2 C6 #9 10 37 0 1.405 1.395 0.010 0.036 5.482 N1 #2 C7 #10 10 3 0 1.372 1.369 0.003 0.004 5.829 N1 #2 C9 #12 10 20 0 1.487 1.456 0.031 0.278 4.240 O1 #3 C7 #10 7 3 0 1.211 1.222 -0.011 0.120 12.950 C1 #4 C2 #5 37 37 0 1.386 1.374 0.012 0.059 5.573 C1 #4 C6 #9 37 37 0 1.395 1.374 0.021 0.170 5.573 C2 #5 C3 #6 37 37 0 1.398 1.374 0.024 0.225 5.573 C2 #5 H1 #16 37 5 0 1.086 1.084 0.002 0.001 5.306 C3 #6 C4 #7 37 37 0 1.403 1.374 0.029 0.322 5.573 C3 #6 H2 #17 37 5 0 1.088 1.084 0.004 0.006 5.306 C4 #7 C5 #8 37 37 0 1.396 1.374 0.022 0.190 5.573 C4 #7 H3 #18 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #8 C6 #9 37 37 0 1.387 1.374 0.013 0.064 5.573 C5 #8 H4 #19 37 5 0 1.086 1.084 0.002 0.001 5.306 C7 #10 C8 #11 3 20 0 1.559 1.530 0.029 0.187 3.298 C8 #11 C9 #12 20 20 0 1.574 1.526 0.048 0.559 3.663 C8 #11 C11 #14 20 1 0 1.532 1.504 0.028 0.245 4.650 C8 #11 C12 #15 20 1 0 1.533 1.504 0.029 0.259 4.650 C9 #12 C10 #13 20 1 0 1.520 1.504 0.016 0.086 4.650 C10 #13 H5 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #13 H6 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #13 H7 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #14 H8 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #14 H9 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #14 H10 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #15 H11 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #15 H12 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #15 H13 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.2721 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C9 37 15 20 0 91.124 95.589 -4.465 0.613 1.361 C6 N1 #2 C7 37 10 3 0 118.590 118.596 -0.006 0.000 1.023 C6 N1 #2 C9 37 10 20 0 115.011 117.703 -2.692 0.163 1.006 C7 N1 #2 C9 3 10 20 4 94.658 93.349 1.309 0.051 1.371 S1 C1 #4 C2 15 37 37 0 126.293 121.037 5.256 0.440 0.755 S1 C1 #4 C6 15 37 37 0 113.117 121.037 -7.920 1.095 0.755 C2 C1 #4 C6 37 37 37 0 120.512 119.977 0.535 0.004 0.669 C1 C2 #5 C3 37 37 37 0 118.645 119.977 -1.332 0.026 0.669 C1 C2 #5 H1 37 37 5 0 120.959 120.571 0.388 0.002 0.563 C3 C2 #5 H1 37 37 5 0 120.391 120.571 -0.180 0.000 0.563 C2 C3 #6 C4 37 37 37 0 120.595 119.977 0.618 0.006 0.669 C2 C3 #6 H2 37 37 5 0 119.758 120.571 -0.813 0.008 0.563 C4 C3 #6 H2 37 37 5 0 119.643 120.571 -0.928 0.011 0.563 C3 C4 #7 C5 37 37 37 0 120.483 119.977 0.506 0.004 0.669 C3 C4 #7 H3 37 37 5 0 119.786 120.571 -0.785 0.008 0.563 C5 C4 #7 H3 37 37 5 0 119.730 120.571 -0.841 0.009 0.563 C4 C5 #8 C6 37 37 37 0 118.275 119.977 -1.702 0.043 0.669 C4 C5 #8 H4 37 37 5 0 120.794 120.571 0.223 0.001 0.563 C6 C5 #8 H4 37 37 5 0 120.931 120.571 0.360 0.002 0.563 N1 C6 #9 C1 10 37 37 0 114.057 117.918 -3.861 0.344 1.025 N1 C6 #9 C5 10 37 37 0 124.455 117.918 6.537 0.916 1.025 C1 C6 #9 C5 37 37 37 0 121.478 119.977 1.501 0.033 0.669 N1 C7 #10 O1 10 3 7 0 131.573 127.152 4.421 0.377 0.907 N1 C7 #10 C8 10 3 20 4 92.929 92.724 0.205 0.001 1.338 O1 C7 #10 C8 7 3 20 0 135.383 129.492 5.891 0.520 0.713 C7 C8 #11 C9 3 20 20 4 84.351 88.961 -4.610 0.733 1.524 C7 C8 #11 C11 3 20 1 0 112.760 114.940 -2.180 0.096 0.906 C7 C8 #11 C12 3 20 1 0 112.635 114.940 -2.305 0.107 0.906 C9 C8 #11 C11 20 20 1 0 119.238 113.313 5.925 0.370 0.502 C9 C8 #11 C12 20 20 1 0 115.841 113.313 2.528 0.069 0.502 C11 C8 #11 C12 1 20 1 0 109.782 113.131 -3.349 0.237 0.943 S1 C9 #12 N1 15 20 10 0 105.985 109.525 -3.540 0.329 1.170 S1 C9 #12 C8 15 20 20 0 116.857 109.793 7.064 1.100 1.058 S1 C9 #12 C10 15 20 1 0 110.411 111.226 -0.815 0.015 1.035 N1 C9 #12 C8 10 20 20 4 88.057 87.497 0.560 0.010 1.468 N1 C9 #12 C10 10 20 1 0 110.855 110.057 0.798 0.015 1.100 C8 C9 #12 C10 20 20 1 0 121.158 113.313 7.845 0.640 0.502 C9 C10 #13 H5 20 1 5 0 111.871 111.000 0.871 0.012 0.706 C9 C10 #13 H6 20 1 5 0 111.957 111.000 0.957 0.014 0.706 C9 C10 #13 H7 20 1 5 0 110.791 111.000 -0.209 0.001 0.706 H5 C10 #13 H6 5 1 5 0 106.576 108.836 -2.260 0.059 0.516 H5 C10 #13 H7 5 1 5 0 107.841 108.836 -0.995 0.011 0.516 H6 C10 #13 H7 5 1 5 0 107.567 108.836 -1.269 0.018 0.516 C8 C11 #14 H8 20 1 5 0 110.835 111.000 -0.165 0.000 0.706 C8 C11 #14 H9 20 1 5 0 112.231 111.000 1.231 0.023 0.706 C8 C11 #14 H10 20 1 5 0 110.813 111.000 -0.187 0.001 0.706 H8 C11 #14 H9 5 1 5 0 106.599 108.836 -2.237 0.057 0.516 H8 C11 #14 H10 5 1 5 0 107.784 108.836 -1.052 0.013 0.516 H9 C11 #14 H10 5 1 5 0 108.380 108.836 -0.456 0.002 0.516 C8 C12 #15 H11 20 1 5 0 110.952 111.000 -0.048 0.000 0.706 C8 C12 #15 H12 20 1 5 0 110.704 111.000 -0.296 0.001 0.706 C8 C12 #15 H13 20 1 5 0 112.051 111.000 1.051 0.017 0.706 H11 C12 #15 H12 5 1 5 0 107.955 108.836 -0.881 0.009 0.516 H11 C12 #15 H13 5 1 5 0 106.841 108.836 -1.995 0.046 0.516 H12 C12 #15 H13 5 1 5 0 108.155 108.836 -0.681 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 8.6892 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C9 37 15 20 0 91.124 -4.465 0.013 -0.043 0.300 C9 S1 #1 C1 20 15 37 0 91.124 -4.465 0.047 -0.158 0.300 C6 N1 #2 C7 37 10 3 0 118.590 -0.006 0.010 0.000 0.300 C7 N1 #2 C6 3 10 37 0 118.590 -0.006 0.003 0.000 0.300 C6 N1 #2 C9 37 10 20 0 115.011 -2.692 0.010 -0.020 0.300 C9 N1 #2 C6 20 10 37 0 115.011 -2.692 0.031 -0.063 0.300 C7 N1 #2 C9 3 10 20 4 94.658 1.309 0.003 0.003 0.300 C9 N1 #2 C7 20 10 3 4 94.658 1.309 0.031 0.031 0.300 S1 C1 #4 C2 15 37 37 0 126.293 5.256 0.013 0.109 0.650 C2 C1 #4 S1 37 37 15 0 126.293 5.256 0.012 0.042 0.259 S1 C1 #4 C6 15 37 37 0 113.117 -7.920 0.013 -0.164 0.650 C6 C1 #4 S1 37 37 15 0 113.117 -7.920 0.021 -0.108 0.259 C2 C1 #4 C6 37 37 37 0 120.512 0.535 0.012 -0.007 -0.411 C6 C1 #4 C2 37 37 37 0 120.512 0.535 0.021 -0.012 -0.411 C1 C2 #5 C3 37 37 37 0 118.645 -1.332 0.012 0.017 -0.411 C3 C2 #5 C1 37 37 37 0 118.645 -1.332 0.024 0.033 -0.411 C1 C2 #5 H1 37 37 5 0 120.959 0.388 0.012 0.003 0.250 H1 C2 #5 C1 5 37 37 0 120.959 0.388 0.002 0.000 0.279 C3 C2 #5 H1 37 37 5 0 120.391 -0.180 0.024 -0.003 0.250 H1 C2 #5 C3 5 37 37 0 120.391 -0.180 0.002 0.000 0.279 C2 C3 #6 C4 37 37 37 0 120.595 0.618 0.024 -0.015 -0.411 C4 C3 #6 C2 37 37 37 0 120.595 0.618 0.029 -0.019 -0.411 C2 C3 #6 H2 37 37 5 0 119.758 -0.813 0.024 -0.012 0.250 H2 C3 #6 C2 5 37 37 0 119.758 -0.813 0.004 -0.002 0.279 C4 C3 #6 H2 37 37 5 0 119.643 -0.928 0.029 -0.017 0.250 H2 C3 #6 C4 5 37 37 0 119.643 -0.928 0.004 -0.003 0.279 C3 C4 #7 C5 37 37 37 0 120.483 0.506 0.029 -0.015 -0.411 C5 C4 #7 C3 37 37 37 0 120.483 0.506 0.022 -0.012 -0.411 C3 C4 #7 H3 37 37 5 0 119.786 -0.785 0.029 -0.014 0.250 H3 C4 #7 C3 5 37 37 0 119.786 -0.785 0.004 -0.002 0.279 C5 C4 #7 H3 37 37 5 0 119.730 -0.841 0.022 -0.012 0.250 H3 C4 #7 C5 5 37 37 0 119.730 -0.841 0.004 -0.002 0.279 C4 C5 #8 C6 37 37 37 0 118.275 -1.702 0.022 0.039 -0.411 C6 C5 #8 C4 37 37 37 0 118.275 -1.702 0.013 0.022 -0.411 C4 C5 #8 H4 37 37 5 0 120.794 0.223 0.022 0.003 0.250 H4 C5 #8 C4 5 37 37 0 120.794 0.223 0.002 0.000 0.279 C6 C5 #8 H4 37 37 5 0 120.931 0.360 0.013 0.003 0.250 H4 C5 #8 C6 5 37 37 0 120.931 0.360 0.002 0.000 0.279 N1 C6 #9 C1 10 37 37 0 114.057 -3.861 0.010 -0.028 0.300 C1 C6 #9 N1 37 37 10 0 114.057 -3.861 0.021 -0.061 0.300 N1 C6 #9 C5 10 37 37 0 124.455 6.537 0.010 0.047 0.300 C5 C6 #9 N1 37 37 10 0 124.455 6.537 0.013 0.063 0.300 C1 C6 #9 C5 37 37 37 0 121.478 1.501 0.021 -0.033 -0.411 C5 C6 #9 C1 37 37 37 0 121.478 1.501 0.013 -0.020 -0.411 N1 C7 #10 O1 10 3 7 0 131.573 4.421 0.003 0.012 0.353 O1 C7 #10 N1 7 3 10 0 131.573 4.421 -0.011 -0.096 0.771 N1 C7 #10 C8 10 3 20 4 92.929 0.205 0.003 0.000 0.300 C8 C7 #10 N1 20 3 10 4 92.929 0.205 0.029 0.004 0.300 O1 C7 #10 C8 7 3 20 0 135.383 5.891 -0.011 -0.144 0.865 C8 C7 #10 O1 20 3 7 0 135.383 5.891 0.029 -0.077 -0.181 C7 C8 #11 C9 3 20 20 4 84.351 -4.610 0.029 -0.203 0.607 C9 C8 #11 C7 20 20 3 4 84.351 -4.610 0.048 -0.244 0.437 C7 C8 #11 C11 3 20 1 0 112.760 -2.180 0.029 -0.047 0.300 C11 C8 #11 C7 1 20 3 0 112.760 -2.180 0.028 -0.046 0.300 C7 C8 #11 C12 3 20 1 0 112.635 -2.305 0.029 -0.050 0.300 C12 C8 #11 C7 1 20 3 0 112.635 -2.305 0.029 -0.050 0.300 C9 C8 #11 C11 20 20 1 0 119.238 5.925 0.048 0.003 0.004 C11 C8 #11 C9 1 20 20 0 119.238 5.925 0.028 0.074 0.179 C9 C8 #11 C12 20 20 1 0 115.841 2.528 0.048 0.001 0.004 C12 C8 #11 C9 1 20 20 0 115.841 2.528 0.029 0.033 0.179 C11 C8 #11 C12 1 20 1 0 109.782 -3.349 0.028 -0.070 0.300 C12 C8 #11 C11 1 20 1 0 109.782 -3.349 0.029 -0.072 0.300 S1 C9 #12 N1 15 20 10 0 105.985 -3.540 0.047 -0.208 0.500 N1 C9 #12 S1 10 20 15 0 105.985 -3.540 0.031 -0.083 0.300 S1 C9 #12 C8 15 20 20 0 116.857 7.064 0.047 0.415 0.500 C8 C9 #12 S1 20 20 15 0 116.857 7.064 0.048 0.257 0.300 S1 C9 #12 C10 15 20 1 0 110.411 -0.815 0.047 -0.048 0.500 C10 C9 #12 S1 1 20 15 0 110.411 -0.815 0.016 -0.010 0.300 N1 C9 #12 C8 10 20 20 4 88.057 0.560 0.031 0.013 0.300 C8 C9 #12 N1 20 20 10 4 88.057 0.560 0.048 0.020 0.300 N1 C9 #12 C10 10 20 1 0 110.855 0.798 0.031 0.019 0.300 C10 C9 #12 N1 1 20 10 0 110.855 0.798 0.016 0.010 0.300 C8 C9 #12 C10 20 20 1 0 121.158 7.845 0.048 0.004 0.004 C10 C9 #12 C8 1 20 20 0 121.158 7.845 0.016 0.058 0.179 C9 C10 #13 H5 20 1 5 0 111.871 0.871 0.016 0.012 0.327 H5 C10 #13 C9 5 1 20 0 111.871 0.871 0.003 0.001 0.069 C9 C10 #13 H6 20 1 5 0 111.957 0.957 0.016 0.013 0.327 H6 C10 #13 C9 5 1 20 0 111.957 0.957 0.002 0.000 0.069 C9 C10 #13 H7 20 1 5 0 110.791 -0.209 0.016 -0.003 0.327 H7 C10 #13 C9 5 1 20 0 110.791 -0.209 0.003 0.000 0.069 H5 C10 #13 H6 5 1 5 0 106.576 -2.260 0.003 -0.002 0.115 H6 C10 #13 H5 5 1 5 0 106.576 -2.260 0.002 -0.001 0.115 H5 C10 #13 H7 5 1 5 0 107.841 -0.995 0.003 -0.001 0.115 H7 C10 #13 H5 5 1 5 0 107.841 -0.995 0.003 -0.001 0.115 H6 C10 #13 H7 5 1 5 0 107.567 -1.269 0.002 -0.001 0.115 H7 C10 #13 H6 5 1 5 0 107.567 -1.269 0.003 -0.001 0.115 C8 C11 #14 H8 20 1 5 0 110.835 -0.165 0.028 -0.004 0.327 H8 C11 #14 C8 5 1 20 0 110.835 -0.165 0.003 0.000 0.069 C8 C11 #14 H9 20 1 5 0 112.231 1.231 0.028 0.028 0.327 H9 C11 #14 C8 5 1 20 0 112.231 1.231 0.002 0.000 0.069 C8 C11 #14 H10 20 1 5 0 110.813 -0.187 0.028 -0.004 0.327 H10 C11 #14 C8 5 1 20 0 110.813 -0.187 0.002 0.000 0.069 H8 C11 #14 H9 5 1 5 0 106.599 -2.237 0.003 -0.002 0.115 H9 C11 #14 H8 5 1 5 0 106.599 -2.237 0.002 -0.001 0.115 H8 C11 #14 H10 5 1 5 0 107.784 -1.052 0.003 -0.001 0.115 H10 C11 #14 H8 5 1 5 0 107.784 -1.052 0.002 -0.001 0.115 H9 C11 #14 H10 5 1 5 0 108.380 -0.456 0.002 0.000 0.115 H10 C11 #14 H9 5 1 5 0 108.380 -0.456 0.002 0.000 0.115 C8 C12 #15 H11 20 1 5 0 110.952 -0.048 0.029 -0.001 0.327 H11 C12 #15 C8 5 1 20 0 110.952 -0.048 0.003 0.000 0.069 C8 C12 #15 H12 20 1 5 0 110.704 -0.296 0.029 -0.007 0.327 H12 C12 #15 C8 5 1 20 0 110.704 -0.296 0.002 0.000 0.069 C8 C12 #15 H13 20 1 5 0 112.051 1.051 0.029 0.025 0.327 H13 C12 #15 C8 5 1 20 0 112.051 1.051 0.002 0.000 0.069 H11 C12 #15 H12 5 1 5 0 107.955 -0.881 0.003 -0.001 0.115 H12 C12 #15 H11 5 1 5 0 107.955 -0.881 0.002 -0.001 0.115 H11 C12 #15 H13 5 1 5 0 106.841 -1.995 0.003 -0.002 0.115 H13 C12 #15 H11 5 1 5 0 106.841 -1.995 0.002 -0.001 0.115 H12 C12 #15 H13 5 1 5 0 108.155 -0.681 0.002 0.000 0.115 H13 C12 #15 H12 5 1 5 0 108.155 -0.681 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9099 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C6 N1 C7 C9 #12 37 10 3 20 -57.859 -1.468 -0.020 C6 N1 C9 C7 #10 37 10 20 3 55.128 -1.332 -0.020 C7 N1 C9 C6 #9 3 10 20 37 -48.242 -1.020 -0.020 S1 C1 C2 C6 #9 15 37 37 37 -2.950 0.005 0.025 S1 C1 C6 C2 #5 15 37 37 37 2.585 0.004 0.025 C2 C1 C6 S1 #1 37 37 37 15 -2.760 0.004 0.025 C1 C2 C3 H1 #16 37 37 37 5 0.629 0.000 0.015 C1 C2 H1 C3 #6 37 37 5 37 -0.644 0.000 0.015 C3 C2 H1 C1 #4 37 37 5 37 0.640 0.000 0.015 C2 C3 C4 H2 #17 37 37 37 5 0.654 0.000 0.015 C2 C3 H2 C4 #7 37 37 5 37 -0.648 0.000 0.015 C4 C3 H2 C2 #5 37 37 5 37 0.648 0.000 0.015 C3 C4 C5 H3 #18 37 37 37 5 0.323 0.000 0.015 C3 C4 H3 C5 #8 37 37 5 37 -0.321 0.000 0.015 C5 C4 H3 C3 #6 37 37 5 37 0.320 0.000 0.015 C4 C5 C6 H4 #19 37 37 37 5 0.137 0.000 0.015 C4 C5 H4 C6 #9 37 37 5 37 -0.141 0.000 0.015 C6 C5 H4 C4 #7 37 37 5 37 0.141 0.000 0.015 N1 C6 C1 C5 #8 10 37 37 37 -0.945 0.001 0.035 N1 C6 C5 C1 #4 10 37 37 37 1.047 0.001 0.035 C1 C6 C5 N1 #2 37 37 37 10 -1.012 0.001 0.035 N1 C7 O1 C8 #11 10 3 7 20 -3.527 0.035 0.129 N1 C7 C8 O1 #3 10 3 20 7 2.641 0.020 0.129 O1 C7 C8 N1 #2 7 3 20 10 -3.757 0.040 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = -3.7099 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 C2 #5 C3 15 37 37 37 0 176.489 0.026 0.000 7.000 0.000 S1 C1 #4 C2 #5 H1 15 37 37 5 0 -2.777 0.016 0.000 7.000 0.000 S1 C1 #4 C6 #9 N1 15 37 37 10 0 2.882 0.018 0.000 7.000 0.000 S1 C1 #4 C6 #9 C5 15 37 37 37 0 -176.009 0.034 0.000 7.000 0.000 S1 C9 #12 N1 #2 C6 15 20 10 37 0 -7.769 0.000 0.000 0.000 0.000 S1 C9 #12 N1 #2 C7 15 20 10 3 0 116.830 0.000 0.000 0.000 0.000 S1 C9 #12 C8 #11 C7 15 20 20 3 0 -106.440 0.176 0.000 0.000 0.200 S1 C9 #12 C8 #11 C11 15 20 20 1 0 6.524 0.194 0.000 0.000 0.200 S1 C9 #12 C8 #11 C12 15 20 20 1 0 141.115 0.145 0.000 0.000 0.200 S1 C9 #12 C10 #13 H5 15 20 1 5 0 48.870 0.029 0.000 0.000 0.350 S1 C9 #12 C10 #13 H6 15 20 1 5 0 168.427 0.031 0.000 0.000 0.350 S1 C9 #12 C10 #13 H7 15 20 1 5 0 -71.497 0.031 0.000 0.000 0.350 N1 C6 #9 C1 #4 C2 10 37 37 37 0 179.882 0.000 0.000 7.000 0.000 N1 C6 #9 C5 #8 C4 10 37 37 37 0 -179.939 0.000 0.000 7.000 0.000 N1 C6 #9 C5 #8 H4 10 37 37 5 0 -0.099 0.000 0.000 7.000 0.000 N1 C7 #10 C8 #11 C9 10 3 20 20 4 -0.562 -0.300 0.000 0.000 -0.300 N1 C7 #10 C8 #11 C11 10 3 20 1 0 -119.954 -0.300 0.000 0.000 -0.300 N1 C7 #10 C8 #11 C12 10 3 20 1 0 115.115 -0.295 0.000 0.000 -0.300 N1 C9 #12 S1 #1 C1 10 20 15 37 0 7.618 0.323 0.000 0.000 0.336 N1 C9 #12 C8 #11 C7 10 20 20 3 4 0.519 0.000 0.000 0.000 0.000 N1 C9 #12 C8 #11 C11 10 20 20 1 0 113.483 0.194 0.000 0.000 0.200 N1 C9 #12 C8 #11 C12 10 20 20 1 0 -111.927 0.191 0.000 0.000 0.200 N1 C9 #12 C10 #13 H5 10 20 1 5 0 -68.273 0.016 0.000 0.000 0.350 N1 C9 #12 C10 #13 H6 10 20 1 5 0 51.284 0.018 0.000 0.000 0.350 N1 C9 #12 C10 #13 H7 10 20 1 5 0 171.360 0.018 0.000 0.000 0.350 O1 C7 #10 N1 #2 C6 7 3 10 37 0 -54.037 3.931 0.000 6.000 0.000 O1 C7 #10 N1 #2 C9 7 3 10 20 0 -175.874 0.031 0.000 6.000 0.000 O1 C7 #10 C8 #11 C9 7 3 20 20 0 175.675 0.000 0.000 0.000 0.000 O1 C7 #10 C8 #11 C11 7 3 20 1 0 56.284 0.281 0.000 0.400 0.400 O1 C7 #10 C8 #11 C12 7 3 20 1 0 -68.647 0.367 0.000 0.400 0.400 C1 S1 #1 C9 #12 C8 37 15 20 20 0 103.676 0.278 0.000 0.000 0.336 C1 S1 #1 C9 #12 C10 37 15 20 1 0 -112.497 0.323 0.000 0.000 0.336 C1 C2 #5 C3 #6 C4 37 37 37 37 0 -0.596 0.001 0.000 7.000 0.000 C1 C2 #5 C3 #6 H2 37 37 37 5 0 -179.843 0.000 0.000 7.000 0.000 C1 C6 #9 N1 #2 C7 37 37 10 3 0 -107.297 5.470 0.000 6.000 0.000 C1 C6 #9 N1 #2 C9 37 37 10 20 0 3.578 0.023 0.000 6.000 0.000 C1 C6 #9 C5 #8 C4 37 37 37 37 0 -1.166 0.003 0.000 7.000 0.000 C1 C6 #9 C5 #8 H4 37 37 37 5 0 178.674 0.004 0.000 7.000 0.000 C2 C1 #4 S1 #1 C9 37 37 15 20 0 176.911 0.004 0.000 1.300 0.000 C2 C1 #4 C6 #9 C5 37 37 37 37 0 0.990 0.002 0.000 7.000 0.000 C2 C3 #6 C4 #7 C5 37 37 37 37 0 0.406 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 H3 37 37 37 5 0 -179.222 0.001 0.000 7.000 0.000 C3 C2 #5 C1 #4 C6 37 37 37 37 0 -0.087 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 37 0 0.470 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H4 37 37 37 5 0 -179.370 0.001 0.000 7.000 0.000 C4 C3 #6 C2 #5 H1 37 37 37 5 0 178.674 0.004 0.000 7.000 0.000 C5 C4 #7 C3 #6 H2 37 37 37 5 0 179.653 0.000 0.000 7.000 0.000 C5 C6 #9 N1 #2 C7 37 37 10 3 0 71.557 5.399 0.000 6.000 0.000 C5 C6 #9 N1 #2 C9 37 37 10 20 0 -177.569 0.011 0.000 6.000 0.000 C6 N1 #2 C7 #10 C8 37 10 3 20 0 122.432 4.274 0.000 6.000 0.000 C6 N1 #2 C9 #12 C8 37 10 20 20 0 -125.187 0.000 0.000 0.000 0.000 C6 N1 #2 C9 #12 C10 37 10 20 1 0 112.057 0.000 0.000 0.000 0.000 C6 C1 #4 S1 #1 C9 37 37 15 20 0 -6.297 0.016 0.000 1.300 0.000 C6 C1 #4 C2 #5 H1 37 37 37 5 0 -179.353 0.001 0.000 7.000 0.000 C6 C5 #8 C4 #7 H3 37 37 37 5 0 -179.901 0.000 0.000 7.000 0.000 C7 N1 #2 C9 #12 C8 3 10 20 20 4 -0.588 0.000 0.000 0.000 0.000 C7 N1 #2 C9 #12 C10 3 10 20 1 0 -123.344 0.000 0.000 0.000 0.000 C7 C8 #11 C9 #12 C10 3 20 20 1 0 113.831 0.195 0.000 0.000 0.200 C7 C8 #11 C11 #14 H8 3 20 1 5 0 -74.713 0.049 0.000 0.000 0.350 C7 C8 #11 C11 #14 H9 3 20 1 5 0 44.348 0.056 0.000 0.000 0.350 C7 C8 #11 C11 #14 H10 3 20 1 5 0 165.666 0.047 0.000 0.000 0.350 C7 C8 #11 C12 #15 H11 3 20 1 5 0 74.573 0.049 0.000 0.000 0.350 C7 C8 #11 C12 #15 H12 3 20 1 5 0 -165.585 0.048 0.000 0.000 0.350 C7 C8 #11 C12 #15 H13 3 20 1 5 0 -44.756 0.053 0.000 0.000 0.350 C8 C7 #10 N1 #2 C9 20 3 10 20 4 0.595 0.001 0.000 6.000 0.000 C8 C9 #12 C10 #13 H5 20 20 1 5 0 -169.105 0.029 0.000 0.000 0.361 C8 C9 #12 C10 #13 H6 20 20 1 5 0 -49.548 0.026 0.000 0.000 0.361 C8 C9 #12 C10 #13 H7 20 20 1 5 0 70.528 0.027 0.000 0.000 0.361 C9 C8 #11 C11 #14 H8 20 20 1 5 0 -171.173 0.019 0.000 0.000 0.361 C9 C8 #11 C11 #14 H9 20 20 1 5 0 -52.112 0.015 0.000 0.000 0.361 C9 C8 #11 C11 #14 H10 20 20 1 5 0 69.206 0.021 0.000 0.000 0.361 C9 C8 #11 C12 #15 H11 20 20 1 5 0 169.360 0.027 0.000 0.000 0.361 C9 C8 #11 C12 #15 H12 20 20 1 5 0 -70.799 0.028 0.000 0.000 0.361 C9 C8 #11 C12 #15 H13 20 20 1 5 0 50.031 0.024 0.000 0.000 0.361 C10 C9 #12 C8 #11 C11 1 20 20 1 0 -133.205 0.177 0.000 0.000 0.200 C10 C9 #12 C8 #11 C12 1 20 20 1 0 1.386 0.200 0.000 0.000 0.200 C11 C8 #11 C12 #15 H11 1 20 1 5 0 -51.970 0.015 0.000 0.000 0.350 C11 C8 #11 C12 #15 H12 1 20 1 5 0 67.872 0.015 0.000 0.000 0.350 C11 C8 #11 C12 #15 H13 1 20 1 5 0 -171.298 0.018 0.000 0.000 0.350 C12 C8 #11 C11 #14 H8 1 20 1 5 0 51.759 0.016 0.000 0.000 0.350 C12 C8 #11 C11 #14 H9 1 20 1 5 0 170.820 0.020 0.000 0.000 0.350 C12 C8 #11 C11 #14 H10 1 20 1 5 0 -67.862 0.015 0.000 0.000 0.350 H1 C2 #5 C3 #6 H2 5 37 37 5 0 -0.573 0.001 0.000 7.000 0.000 H2 C3 #6 C4 #7 H3 5 37 37 5 0 0.025 0.000 0.000 7.000 0.000 H3 C4 #7 C5 #8 H4 5 37 37 5 0 0.258 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 22.1782 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -0.813 22.203 53.768 -31.565 -23.773 0.757 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 S1 #1 4.504 -0.083 0.027 -0.110 13.237 4.040 0.113 C1 #4 O1 #3 4.094 -0.057 0.034 -0.091 -4.636 3.916 0.061 C2 #5 N1 #2 3.643 -0.015 0.258 -0.273 4.066 4.055 0.068 C3 #6 S1 #1 4.091 -0.121 0.241 -0.363 2.874 4.286 0.134 C3 #6 N1 #2 4.165 -0.066 0.048 -0.114 4.751 4.055 0.068 C4 #7 S1 #1 4.544 -0.120 0.063 -0.182 3.454 4.286 0.134 C4 #7 N1 #2 3.713 -0.036 0.205 -0.241 3.991 4.055 0.068 C4 #7 C1 #4 2.777 4.211 6.139 -1.928 -1.341 4.193 0.068 C5 #8 S1 #1 3.983 -0.095 0.336 -0.431 2.950 4.286 0.134 C5 #8 O1 #3 3.318 0.104 0.462 -0.358 8.430 3.916 0.061 C5 #8 C2 #5 2.823 3.587 5.324 -1.737 1.950 4.193 0.068 C6 #9 O1 #3 3.023 0.636 1.287 -0.652 -5.405 3.916 0.061 C6 #9 C3 #6 2.765 4.388 6.370 -1.982 -1.553 4.193 0.068 C7 #10 S1 #1 3.432 0.514 1.471 -0.957 -13.143 4.198 0.129 C7 #10 C1 #4 3.302 0.346 0.887 -0.541 4.351 4.095 0.067 C7 #10 C2 #5 4.536 -0.051 0.018 -0.068 -6.267 4.095 0.067 C7 #10 C4 #7 4.428 -0.056 0.024 -0.080 -6.419 4.095 0.067 C7 #10 C5 #8 3.160 0.703 1.421 -0.718 -6.715 4.095 0.067 C8 #11 C1 #4 3.626 -0.001 0.284 -0.285 0.364 4.075 0.067 C8 #11 C5 #8 4.370 -0.057 0.027 -0.084 -0.597 4.075 0.067 C8 #11 C6 #9 3.243 0.433 1.019 -0.586 0.469 4.075 0.067 C9 #12 O1 #3 3.312 0.010 0.307 -0.297 -18.664 3.747 0.067 C9 #12 C2 #5 3.981 -0.065 0.089 -0.155 -4.096 4.075 0.067 C9 #12 C5 #8 3.761 -0.042 0.182 -0.225 -4.333 4.075 0.067 C10 #13 C1 #4 3.613 0.005 0.297 -0.292 0.000 4.075 0.067 C10 #13 C5 #8 4.654 -0.044 0.012 -0.056 0.000 4.075 0.067 C10 #13 C6 #9 3.446 0.121 0.517 -0.396 0.000 4.075 0.067 C10 #13 C7 #10 3.256 0.241 0.725 -0.484 0.000 3.961 0.068 C11 #14 S1 #1 3.188 1.588 3.068 -1.481 0.000 4.180 0.128 C11 #14 N1 #2 3.277 0.164 0.607 -0.443 0.000 3.914 0.070 C11 #14 O1 #3 3.235 0.060 0.406 -0.346 0.000 3.747 0.067 C11 #14 C1 #4 4.027 -0.066 0.077 -0.144 0.000 4.075 0.067 C11 #14 C6 #9 3.987 -0.066 0.088 -0.153 0.000 4.075 0.067 C11 #14 C10 #13 3.940 -0.068 0.067 -0.135 0.000 3.938 0.068 C12 #15 S1 #1 4.218 -0.127 0.114 -0.242 0.000 4.180 0.128 C12 #15 N1 #2 3.232 0.226 0.711 -0.485 0.000 3.914 0.070 C12 #15 O1 #3 3.303 0.015 0.317 -0.302 0.000 3.747 0.067 C12 #15 C6 #9 4.548 -0.049 0.016 -0.065 0.000 4.075 0.067 C12 #15 C10 #13 3.030 0.742 1.483 -0.741 0.000 3.938 0.068 H1 #16 S1 #1 3.039 0.452 0.922 -0.470 -3.852 3.929 0.044 H1 #16 C4 #7 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H1 #16 C5 #8 3.909 -0.024 0.017 -0.040 -1.887 3.793 0.025 H1 #16 C6 #9 3.404 -0.005 0.095 -0.099 1.265 3.793 0.025 H2 #17 C1 #4 3.383 -0.002 0.102 -0.104 1.105 3.793 0.025 H2 #17 C5 #8 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H2 #17 C6 #9 3.853 -0.024 0.020 -0.044 1.493 3.793 0.025 H2 #17 H1 #16 2.487 0.050 0.187 -0.137 2.208 2.970 0.022 H3 #18 C1 #4 3.865 -0.024 0.019 -0.043 1.291 3.793 0.025 H3 #18 C2 #5 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H3 #18 C6 #9 3.378 -0.001 0.104 -0.104 1.275 3.793 0.025 H3 #18 H2 #17 2.482 0.053 0.192 -0.139 2.214 2.970 0.022 H4 #19 N1 #2 2.749 0.313 0.633 -0.319 -5.366 3.563 0.030 H4 #19 O1 #3 3.036 -0.024 0.096 -0.120 -9.201 3.280 0.036 H4 #19 C1 #4 3.412 -0.006 0.092 -0.098 1.095 3.793 0.025 H4 #19 C2 #5 3.909 -0.024 0.017 -0.040 -1.887 3.793 0.025 H4 #19 C3 #6 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H4 #19 C7 #10 3.177 0.013 0.144 -0.132 8.907 3.633 0.027 H4 #19 H3 #18 2.492 0.048 0.184 -0.135 2.205 2.970 0.022 H5 #20 S1 #1 2.901 0.846 1.479 -0.633 0.000 3.929 0.044 H5 #20 N1 #2 2.822 0.209 0.479 -0.270 0.000 3.563 0.030 H5 #20 C1 #4 3.460 -0.012 0.078 -0.089 0.000 3.793 0.025 H5 #20 C6 #9 3.423 -0.008 0.088 -0.096 0.000 3.793 0.025 H5 #20 C7 #10 3.914 -0.023 0.010 -0.034 0.000 3.633 0.027 H5 #20 C8 #11 3.615 -0.028 0.027 -0.055 0.000 3.599 0.028 H6 #21 S1 #1 3.775 -0.042 0.074 -0.116 0.000 3.929 0.044 H6 #21 N1 #2 2.692 0.421 0.786 -0.366 0.000 3.563 0.030 H6 #21 C6 #9 3.861 -0.024 0.020 -0.044 0.000 3.793 0.025 H6 #21 C7 #10 3.274 -0.008 0.100 -0.108 0.000 3.633 0.027 H6 #21 C8 #11 2.933 0.119 0.331 -0.212 0.000 3.599 0.028 H6 #21 C12 #15 2.844 0.205 0.463 -0.259 0.000 3.599 0.028 H7 #22 S1 #1 3.088 0.354 0.779 -0.424 0.000 3.929 0.044 H7 #22 N1 #2 3.427 -0.028 0.049 -0.077 0.000 3.563 0.030 H7 #22 C8 #11 3.060 0.043 0.205 -0.161 0.000 3.599 0.028 H7 #22 C12 #15 3.133 0.017 0.155 -0.138 0.000 3.599 0.028 H8 #23 S1 #1 4.267 -0.037 0.015 -0.052 0.000 3.929 0.044 H8 #23 O1 #3 3.248 -0.036 0.041 -0.077 0.000 3.280 0.036 H8 #23 C7 #10 2.952 0.123 0.335 -0.211 0.000 3.633 0.027 H8 #23 C9 #12 3.599 -0.028 0.028 -0.056 0.000 3.599 0.028 H8 #23 C12 #15 2.694 0.449 0.816 -0.366 0.000 3.599 0.028 H9 #24 S1 #1 2.912 0.809 1.428 -0.619 0.000 3.929 0.044 H9 #24 N1 #2 3.283 -0.018 0.083 -0.101 0.000 3.563 0.030 H9 #24 O1 #3 3.294 -0.036 0.034 -0.070 0.000 3.280 0.036 H9 #24 C1 #4 3.467 -0.013 0.076 -0.088 0.000 3.793 0.025 H9 #24 C6 #9 3.597 -0.021 0.048 -0.069 0.000 3.793 0.025 H9 #24 C7 #10 2.740 0.397 0.738 -0.341 0.000 3.633 0.027 H9 #24 C9 #12 2.928 0.123 0.337 -0.214 0.000 3.599 0.028 H9 #24 C12 #15 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H10 #25 S1 #1 3.255 0.135 0.437 -0.303 0.000 3.929 0.044 H10 #25 C7 #10 3.512 -0.026 0.042 -0.068 0.000 3.633 0.027 H10 #25 C9 #12 3.029 0.058 0.231 -0.172 0.000 3.599 0.028 H10 #25 C12 #15 2.823 0.231 0.502 -0.271 0.000 3.599 0.028 H11 #26 O1 #3 3.313 -0.036 0.032 -0.068 0.000 3.280 0.036 H11 #26 C7 #10 2.951 0.124 0.336 -0.212 0.000 3.633 0.027 H11 #26 C9 #12 3.567 -0.028 0.031 -0.060 0.000 3.599 0.028 H11 #26 C11 #14 2.697 0.441 0.805 -0.363 0.000 3.599 0.028 H11 #26 H8 #23 2.419 0.092 0.256 -0.164 0.000 2.970 0.022 H11 #26 H10 #25 3.111 -0.020 0.012 -0.032 0.000 2.970 0.022 H12 #27 S1 #1 4.334 -0.034 0.012 -0.047 0.000 3.929 0.044 H12 #27 C7 #10 3.511 -0.026 0.042 -0.069 0.000 3.633 0.027 H12 #27 C9 #12 2.982 0.084 0.275 -0.190 0.000 3.599 0.028 H12 #27 C10 #13 3.096 0.029 0.179 -0.150 0.000 3.599 0.028 H12 #27 C11 #14 2.821 0.233 0.505 -0.272 0.000 3.599 0.028 H12 #27 H6 #21 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H12 #27 H7 #22 2.805 -0.018 0.044 -0.063 0.000 2.970 0.022 H12 #27 H8 #23 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022 H12 #27 H10 #25 2.698 -0.009 0.072 -0.081 0.000 2.970 0.022 H13 #28 N1 #2 3.201 -0.006 0.113 -0.120 0.000 3.563 0.030 H13 #28 O1 #3 3.412 -0.034 0.022 -0.056 0.000 3.280 0.036 H13 #28 C7 #10 2.738 0.402 0.744 -0.343 0.000 3.633 0.027 H13 #28 C9 #12 2.847 0.201 0.458 -0.257 0.000 3.599 0.028 H13 #28 C10 #13 2.840 0.210 0.471 -0.261 0.000 3.599 0.028 H13 #28 C11 #14 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H13 #28 H6 #21 2.270 0.260 0.506 -0.246 0.000 2.970 0.022 H13 #28 H7 #22 3.108 -0.020 0.012 -0.032 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-5-((1S)-2,2-DIBROMOCYCLOPR 981051418 New Structure Name/Conformational Index: KAMCUW RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 10 PI PAIR ON SP2-N 13 SUBRING 1 has 6 PI electrons RING 3 HAS 1 SUBRINGS PI PAIR ON O OR S 17 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR BR2 #2 BR C1 #3 CR3R C2 #4 CR3R C3 #5 CR3R C4 #6 C=C C5 #7 C=C C6 #8 C=ON O1 #9 O=CN N1 #10 NC=O C7 #11 CONN O2 #12 O=CN N2 #13 NC=O C8 #14 CR O3 #15 OR C9 #16 CR O4 #17 OR C10 #18 CR O5 #19 OR C11 #20 CR C12 #21 CR H1 #22 HC H2 #23 HC H3 #24 HC H4 #25 HNCO H5 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HOR H10 #31 HC H11 #32 HC H12 #33 HC H13 #34 HC H14 #35 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 BR2 #2 13 C1 #3 22 C2 #4 22 C3 #5 22 C4 #6 2 C5 #7 2 C6 #8 3 O1 #9 7 N1 #10 10 C7 #11 3 O2 #12 7 N2 #13 10 C8 #14 1 O3 #15 6 C9 #16 1 O4 #17 6 C10 #18 1 O5 #19 6 C11 #20 1 C12 #21 1 H1 #22 5 H2 #23 5 H3 #24 5 H4 #25 28 H5 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 21 H10 #31 5 H11 #32 5 H12 #33 5 H13 #34 5 H14 #35 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 BR2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 O1 #9 0.000 N1 #10 0.000 C7 #11 0.000 O2 #12 0.000 N2 #13 0.000 C8 #14 0.000 O3 #15 0.000 C9 #16 0.000 O4 #17 0.000 C10 #18 0.000 O5 #19 0.000 C11 #20 0.000 C12 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.143 BR2 #2 -0.143 C1 #3 0.286 C2 #4 -0.200 C3 #5 -0.060 C4 #6 -0.041 C5 #7 -0.026 C6 #8 0.616 O1 #9 -0.570 N1 #10 -0.490 C7 #11 0.690 O2 #12 -0.570 N2 #13 -0.469 C8 #14 0.280 O3 #15 -0.680 C9 #16 0.280 O4 #17 -0.560 C10 #18 0.280 O5 #19 -0.680 C11 #20 0.000 C12 #21 0.580 H1 #22 0.100 H2 #23 0.100 H3 #24 0.100 H4 #25 0.370 H5 #26 0.000 H6 #27 0.150 H7 #28 0.000 H8 #29 0.000 H9 #30 0.400 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -45.49515 Bond Stretching 2.21646 Angle Bending 9.03189 Out-of-Plane Bending -0.18598 Stretch-Bend 0.16868 Bond Torsion Rotatable Bonds 1.41572 Ring Bonds 14.88580 Total Torsion 16.30152 Nonbonded vdW Repulsion 63.92918 vdW Attraction -40.25994 Net vdW 23.66923 Electrostatic -96.69695 RMS gradient = 2.85E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C1 #3 13 22 0 1.909 1.902 0.007 0.009 2.928 BR2 #2 C1 #3 13 22 0 1.911 1.902 0.009 0.018 2.928 C1 #3 C2 #4 22 22 0 1.505 1.499 0.006 0.010 3.969 C1 #3 C3 #5 22 22 0 1.512 1.499 0.013 0.047 3.969 C2 #4 C3 #5 22 22 0 1.508 1.499 0.009 0.022 3.969 C2 #4 H1 #22 22 5 0 1.084 1.082 0.002 0.002 5.191 C2 #4 H2 #23 22 5 0 1.084 1.082 0.002 0.002 5.191 C3 #5 C5 #7 22 2 0 1.477 1.448 0.029 0.285 4.926 C3 #5 H3 #24 22 5 0 1.087 1.082 0.005 0.009 5.191 C4 #6 C5 #7 2 2 0 1.343 1.333 0.010 0.071 9.505 C4 #6 N2 #13 2 10 0 1.382 1.362 0.020 0.168 6.329 C4 #6 H6 #27 2 5 0 1.087 1.083 0.004 0.005 5.170 C5 #7 C6 #8 2 3 1 1.496 1.468 0.028 0.248 4.565 C6 #8 O1 #9 3 7 0 1.228 1.222 0.006 0.032 12.950 C6 #8 N1 #10 3 10 0 1.362 1.369 -0.007 0.019 5.829 N1 #10 C7 #11 10 3 0 1.367 1.369 -0.002 0.003 5.829 N1 #10 H4 #25 10 28 0 1.008 1.015 -0.007 0.026 6.663 C7 #11 O2 #12 3 7 0 1.229 1.222 0.007 0.045 12.950 C7 #11 N2 #13 3 10 0 1.384 1.369 0.015 0.097 5.829 N2 #13 C12 #21 10 1 0 1.459 1.436 0.023 0.169 4.664 C8 #14 O3 #15 1 6 0 1.427 1.418 0.009 0.029 5.047 C8 #14 C9 #16 1 1 0 1.533 1.508 0.025 0.179 4.258 C8 #14 H12 #33 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #14 H13 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 O3 #15 H14 #35 6 21 0 0.974 0.972 0.002 0.002 7.794 C9 #16 O4 #17 1 6 0 1.448 1.418 0.030 0.299 5.047 C9 #16 C10 #18 1 1 0 1.531 1.508 0.023 0.151 4.258 C9 #16 H7 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 O4 #17 C12 #21 6 1 0 1.437 1.418 0.019 0.130 5.047 C10 #18 O5 #19 1 6 0 1.431 1.418 0.013 0.063 5.047 C10 #18 C11 #20 1 1 0 1.508 1.508 0.000 0.000 4.258 C10 #18 H8 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 O5 #19 H9 #30 6 21 0 0.974 0.972 0.002 0.002 7.794 C11 #20 C12 #21 1 1 0 1.522 1.508 0.014 0.055 4.258 C11 #20 H10 #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #20 H11 #32 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #21 H5 #26 1 5 0 1.098 1.093 0.005 0.008 4.766 TOTAL BOND STRAIN ENERGY = 2.2165 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- BR1 C1 #3 BR2 13 22 13 0 112.276 113.473 -1.197 0.034 1.085 BR1 C1 #3 C2 13 22 22 0 116.860 117.606 -0.746 0.011 0.908 BR1 C1 #3 C3 13 22 22 0 122.471 117.606 4.865 0.455 0.908 BR2 C1 #3 C2 13 22 22 0 117.686 117.606 0.080 0.000 0.908 BR2 C1 #3 C3 13 22 22 0 118.053 117.606 0.447 0.004 0.908 C2 C1 #3 C3 22 22 22 3 59.965 60.000 -0.035 0.000 0.171 C1 C2 #4 C3 22 22 22 3 60.247 60.000 0.247 0.000 0.171 C1 C2 #4 H1 22 22 5 0 118.243 117.875 0.368 0.002 0.583 C1 C2 #4 H2 22 22 5 0 118.627 117.875 0.752 0.007 0.583 C3 C2 #4 H1 22 22 5 0 119.666 117.875 1.791 0.040 0.583 C3 C2 #4 H2 22 22 5 0 117.609 117.875 -0.266 0.001 0.583 H1 C2 #4 H2 5 22 5 0 112.952 114.938 -1.986 0.021 0.242 C1 C3 #5 C2 22 22 22 3 59.789 60.000 -0.211 0.000 0.171 C1 C3 #5 C5 22 22 2 0 120.764 118.260 2.504 0.119 0.880 C1 C3 #5 H3 22 22 5 0 116.805 117.875 -1.070 0.015 0.583 C2 C3 #5 C5 22 22 2 0 121.247 118.260 2.987 0.169 0.880 C2 C3 #5 H3 22 22 5 0 116.577 117.875 -1.298 0.022 0.583 C5 C3 #5 H3 2 22 5 0 112.340 115.869 -3.529 0.160 0.573 C5 C4 #6 N2 2 2 10 0 123.870 120.828 3.042 0.199 1.003 C5 C4 #6 H6 2 2 5 0 120.080 121.004 -0.924 0.010 0.535 N2 C4 #6 H6 10 2 5 0 116.049 114.859 1.190 0.021 0.667 C3 C5 #7 C4 22 2 2 0 124.686 126.820 -2.134 0.082 0.809 C3 C5 #7 C6 22 2 3 1 119.685 123.510 -3.825 0.269 0.816 C4 C5 #7 C6 2 2 3 1 115.548 111.297 4.251 0.210 0.545 C5 C6 #8 O1 2 3 7 1 121.104 122.623 -1.519 0.048 0.936 C5 C6 #8 N1 2 3 10 1 117.121 111.721 5.400 0.641 1.042 O1 C6 #8 N1 7 3 10 0 121.761 127.152 -5.391 0.600 0.907 C6 N1 #10 C7 3 10 3 0 125.677 120.274 5.403 0.437 0.709 C6 N1 #10 H4 3 10 28 0 116.841 120.277 -3.436 0.152 0.575 C7 N1 #10 H4 3 10 28 0 116.502 120.277 -3.775 0.184 0.575 N1 C7 #11 O2 10 3 7 0 120.215 127.152 -6.937 1.003 0.907 N1 C7 #11 N2 10 3 10 0 115.498 114.923 0.575 0.012 1.612 O2 C7 #11 N2 7 3 10 0 124.275 127.152 -2.877 0.168 0.907 C4 N2 #13 C7 2 10 3 0 121.632 120.703 0.929 0.019 1.000 C4 N2 #13 C12 2 10 1 0 121.041 118.916 2.125 0.098 1.004 C7 N2 #13 C12 3 10 1 0 117.138 119.600 -2.462 0.111 0.821 O3 C8 #14 C9 6 1 1 0 111.770 108.133 3.637 0.280 0.992 O3 C8 #14 H12 6 1 5 0 107.922 108.577 -0.655 0.007 0.781 O3 C8 #14 H13 6 1 5 0 107.583 108.577 -0.994 0.017 0.781 C9 C8 #14 H12 1 1 5 0 110.210 110.549 -0.339 0.002 0.636 C9 C8 #14 H13 1 1 5 0 110.098 110.549 -0.451 0.003 0.636 H12 C8 #14 H13 5 1 5 0 109.171 108.836 0.335 0.001 0.516 C8 O3 #15 H14 1 6 21 0 106.715 106.503 0.212 0.001 0.793 C8 C9 #16 O4 1 1 6 0 108.513 108.133 0.380 0.003 0.992 C8 C9 #16 C10 1 1 1 0 113.509 109.608 3.901 0.276 0.851 C8 C9 #16 H7 1 1 5 0 108.874 110.549 -1.675 0.040 0.636 O4 C9 #16 C10 6 1 1 0 107.312 108.133 -0.821 0.015 0.992 O4 C9 #16 H7 6 1 5 0 106.905 108.577 -1.672 0.048 0.781 C10 C9 #16 H7 1 1 5 0 111.469 110.549 0.920 0.012 0.636 C9 O4 #17 C12 1 6 1 0 108.028 106.926 1.102 0.032 1.197 C9 C10 #18 O5 1 1 6 0 109.474 108.133 1.341 0.039 0.992 C9 C10 #18 C11 1 1 1 0 103.657 109.608 -5.951 0.688 0.851 C9 C10 #18 H8 1 1 5 0 113.477 110.549 2.928 0.117 0.636 O5 C10 #18 C11 6 1 1 0 109.013 108.133 0.880 0.017 0.992 O5 C10 #18 H8 6 1 5 0 107.343 108.577 -1.234 0.026 0.781 C11 C10 #18 H8 1 1 5 0 113.779 110.549 3.230 0.142 0.636 C10 O5 #19 H9 1 6 21 0 107.704 106.503 1.201 0.025 0.793 C10 C11 #20 C12 1 1 1 0 101.736 109.608 -7.872 1.219 0.851 C10 C11 #20 H10 1 1 5 0 114.194 110.549 3.645 0.181 0.636 C10 C11 #20 H11 1 1 5 0 110.202 110.549 -0.347 0.002 0.636 C12 C11 #20 H10 1 1 5 0 111.769 110.549 1.220 0.021 0.636 C12 C11 #20 H11 1 1 5 0 110.761 110.549 0.212 0.001 0.636 H10 C11 #20 H11 5 1 5 0 108.110 108.836 -0.726 0.006 0.516 N2 C12 #21 O4 10 1 6 0 111.109 108.568 2.541 0.199 1.432 N2 C12 #21 C11 10 1 1 0 112.719 109.960 2.759 0.172 1.050 N2 C12 #21 H5 10 1 5 0 108.986 107.646 1.340 0.029 0.740 O4 C12 #21 C11 6 1 1 0 107.020 108.133 -1.113 0.027 0.992 O4 C12 #21 H5 6 1 5 0 106.729 108.577 -1.848 0.059 0.781 C11 C12 #21 H5 1 1 5 0 110.101 110.549 -0.448 0.003 0.636 TOTAL ANGLE STRAIN ENERGY = 9.0319 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- BR1 C1 #3 BR2 13 22 13 0 112.276 -1.197 0.007 -0.010 0.500 BR2 C1 #3 BR1 13 22 13 0 112.276 -1.197 0.009 -0.014 0.500 BR1 C1 #3 C2 13 22 22 0 116.860 -0.746 0.007 -0.006 0.500 C2 C1 #3 BR1 22 22 13 0 116.860 -0.746 0.006 -0.003 0.300 BR1 C1 #3 C3 13 22 22 0 122.471 4.865 0.007 0.041 0.500 C3 C1 #3 BR1 22 22 13 0 122.471 4.865 0.013 0.048 0.300 BR2 C1 #3 C2 13 22 22 0 117.686 0.080 0.009 0.001 0.500 C2 C1 #3 BR2 22 22 13 0 117.686 0.080 0.006 0.000 0.300 BR2 C1 #3 C3 13 22 22 0 118.053 0.447 0.009 0.005 0.500 C3 C1 #3 BR2 22 22 13 0 118.053 0.447 0.013 0.004 0.300 C1 C2 #4 H1 22 22 5 0 118.243 0.368 0.006 0.001 0.108 H1 C2 #4 C1 5 22 22 0 118.243 0.368 0.002 0.000 0.181 C1 C2 #4 H2 22 22 5 0 118.627 0.752 0.006 0.001 0.108 H2 C2 #4 C1 5 22 22 0 118.627 0.752 0.002 0.001 0.181 C3 C2 #4 H1 22 22 5 0 119.666 1.791 0.009 0.004 0.108 H1 C2 #4 C3 5 22 22 0 119.666 1.791 0.002 0.002 0.181 C3 C2 #4 H2 22 22 5 0 117.609 -0.266 0.009 -0.001 0.108 H2 C2 #4 C3 5 22 22 0 117.609 -0.266 0.002 0.000 0.181 H1 C2 #4 H2 5 22 5 0 112.952 -1.986 0.002 -0.003 0.254 H2 C2 #4 H1 5 22 5 0 112.952 -1.986 0.002 -0.003 0.254 C1 C3 #5 C5 22 22 2 0 120.764 2.504 0.013 0.025 0.300 C5 C3 #5 C1 2 22 22 0 120.764 2.504 0.029 0.055 0.300 C1 C3 #5 H3 22 22 5 0 116.805 -1.070 0.013 -0.004 0.108 H3 C3 #5 C1 5 22 22 0 116.805 -1.070 0.005 -0.002 0.181 C2 C3 #5 C5 22 22 2 0 121.247 2.987 0.009 0.020 0.300 C5 C3 #5 C2 2 22 22 0 121.247 2.987 0.029 0.066 0.300 C2 C3 #5 H3 22 22 5 0 116.577 -1.298 0.009 -0.003 0.108 H3 C3 #5 C2 5 22 22 0 116.577 -1.298 0.005 -0.003 0.181 C5 C3 #5 H3 2 22 5 0 112.340 -3.529 0.029 -0.078 0.300 H3 C3 #5 C5 5 22 2 0 112.340 -3.529 0.005 -0.004 0.100 C5 C4 #6 N2 2 2 10 0 123.870 3.042 0.010 0.024 0.300 N2 C4 #6 C5 10 2 2 0 123.870 3.042 0.020 0.045 0.300 C5 C4 #6 H6 2 2 5 0 120.080 -0.924 0.010 -0.005 0.207 H6 C4 #6 C5 5 2 2 0 120.080 -0.924 0.004 -0.001 0.157 N2 C4 #6 H6 10 2 5 0 116.049 1.190 0.020 0.018 0.300 H6 C4 #6 N2 5 2 10 0 116.049 1.190 0.004 0.001 0.100 C3 C5 #7 C4 22 2 2 0 124.686 -2.134 0.029 -0.047 0.300 C4 C5 #7 C3 2 2 22 0 124.686 -2.134 0.010 -0.017 0.300 C3 C5 #7 C6 22 2 3 1 119.685 -3.825 0.029 -0.084 0.300 C6 C5 #7 C3 3 2 22 1 119.685 -3.825 0.028 -0.081 0.300 C4 C5 #7 C6 2 2 3 2 115.548 4.251 0.010 0.017 0.155 C6 C5 #7 C4 3 2 2 2 115.548 4.251 0.028 0.034 0.112 C5 C6 #8 O1 2 3 7 1 121.104 -1.519 0.028 -0.023 0.214 O1 C6 #8 C5 7 3 2 1 121.104 -1.519 0.006 -0.018 0.794 C5 C6 #8 N1 2 3 10 1 117.121 5.400 0.028 0.114 0.298 N1 C6 #8 C5 10 3 2 1 117.121 5.400 -0.007 -0.055 0.600 O1 C6 #8 N1 7 3 10 0 121.761 -5.391 0.006 -0.061 0.771 N1 C6 #8 O1 10 3 7 0 121.761 -5.391 -0.007 0.032 0.353 C6 N1 #10 C7 3 10 3 0 125.677 5.403 -0.007 0.020 -0.219 C7 N1 #10 C6 3 10 3 0 125.677 5.403 -0.002 0.007 -0.219 C6 N1 #10 H4 3 10 28 0 116.841 -3.436 -0.007 0.008 0.137 H4 N1 #10 C6 28 10 3 0 116.841 -3.436 -0.007 0.004 0.066 C7 N1 #10 H4 3 10 28 0 116.502 -3.775 -0.002 0.003 0.137 H4 N1 #10 C7 28 10 3 0 116.502 -3.775 -0.007 0.005 0.066 N1 C7 #11 O2 10 3 7 0 120.215 -6.937 -0.002 0.015 0.353 O2 C7 #11 N1 7 3 10 0 120.215 -6.937 0.007 -0.094 0.771 N1 C7 #11 N2 10 3 10 0 115.498 0.575 -0.002 -0.004 1.050 N2 C7 #11 N1 10 3 10 0 115.498 0.575 0.015 0.023 1.050 O2 C7 #11 N2 7 3 10 0 124.275 -2.877 0.007 -0.039 0.771 N2 C7 #11 O2 10 3 7 0 124.275 -2.877 0.015 -0.039 0.353 C4 N2 #13 C7 2 10 3 0 121.632 0.929 0.020 0.014 0.300 C7 N2 #13 C4 3 10 2 0 121.632 0.929 0.015 0.011 0.300 C4 N2 #13 C12 2 10 1 0 121.041 2.125 0.020 0.031 0.300 C12 N2 #13 C4 1 10 2 0 121.041 2.125 0.023 0.037 0.300 C7 N2 #13 C12 3 10 1 0 117.138 -2.462 0.015 -0.033 0.340 C12 N2 #13 C7 1 10 3 0 117.138 -2.462 0.023 0.003 -0.021 O3 C8 #14 C9 6 1 1 0 111.770 3.637 0.009 0.034 0.417 C9 C8 #14 O3 1 1 6 0 111.770 3.637 0.025 0.039 0.173 O3 C8 #14 H12 6 1 5 0 107.922 -0.655 0.009 -0.006 0.436 H12 C8 #14 O3 5 1 6 0 107.922 -0.655 0.002 0.000 0.013 O3 C8 #14 H13 6 1 5 0 107.583 -0.994 0.009 -0.010 0.436 H13 C8 #14 O3 5 1 6 0 107.583 -0.994 0.002 0.000 0.013 C9 C8 #14 H12 1 1 5 0 110.210 -0.339 0.025 -0.005 0.227 H12 C8 #14 C9 5 1 1 0 110.210 -0.339 0.002 0.000 0.070 C9 C8 #14 H13 1 1 5 0 110.098 -0.451 0.025 -0.006 0.227 H13 C8 #14 C9 5 1 1 0 110.098 -0.451 0.002 0.000 0.070 H12 C8 #14 H13 5 1 5 0 109.171 0.335 0.002 0.000 0.115 H13 C8 #14 H12 5 1 5 0 109.171 0.335 0.002 0.000 0.115 C8 O3 #15 H14 1 6 21 0 106.715 0.212 0.009 0.001 0.256 H14 O3 #15 C8 21 6 1 0 106.715 0.212 0.002 0.000 0.143 C8 C9 #16 O4 1 1 6 0 108.513 0.380 0.025 0.004 0.173 O4 C9 #16 C8 6 1 1 0 108.513 0.380 0.030 0.012 0.417 C8 C9 #16 C10 1 1 1 0 113.509 3.901 0.025 0.050 0.206 C10 C9 #16 C8 1 1 1 0 113.509 3.901 0.023 0.046 0.206 C8 C9 #16 H7 1 1 5 0 108.874 -1.675 0.025 -0.024 0.227 H7 C9 #16 C8 5 1 1 0 108.874 -1.675 0.003 -0.001 0.070 O4 C9 #16 C10 6 1 1 0 107.312 -0.821 0.030 -0.025 0.417 C10 C9 #16 O4 1 1 6 0 107.312 -0.821 0.023 -0.008 0.173 O4 C9 #16 H7 6 1 5 0 106.905 -1.672 0.030 -0.054 0.436 H7 C9 #16 O4 5 1 6 0 106.905 -1.672 0.003 0.000 0.013 C10 C9 #16 H7 1 1 5 0 111.469 0.920 0.023 0.012 0.227 H7 C9 #16 C10 5 1 1 0 111.469 0.920 0.003 0.000 0.070 C9 O4 #17 C12 1 6 1 0 108.028 1.102 0.030 0.025 0.309 C12 O4 #17 C9 1 6 1 0 108.028 1.102 0.019 0.016 0.309 C9 C10 #18 O5 1 1 6 0 109.474 1.341 0.023 0.013 0.173 O5 C10 #18 C9 6 1 1 0 109.474 1.341 0.013 0.019 0.417 C9 C10 #18 C11 1 1 1 0 103.657 -5.951 0.023 -0.070 0.206 C11 C10 #18 C9 1 1 1 0 103.657 -5.951 0.000 0.001 0.206 C9 C10 #18 H8 1 1 5 0 113.477 2.928 0.023 0.038 0.227 H8 C10 #18 C9 5 1 1 0 113.477 2.928 0.001 0.000 0.070 O5 C10 #18 C11 6 1 1 0 109.013 0.880 0.013 0.012 0.417 C11 C10 #18 O5 1 1 6 0 109.013 0.880 0.000 0.000 0.173 O5 C10 #18 H8 6 1 5 0 107.343 -1.234 0.013 -0.018 0.436 H8 C10 #18 O5 5 1 6 0 107.343 -1.234 0.001 0.000 0.013 C11 C10 #18 H8 1 1 5 0 113.779 3.230 0.000 -0.001 0.227 H8 C10 #18 C11 5 1 1 0 113.779 3.230 0.001 0.001 0.070 C10 O5 #19 H9 1 6 21 0 107.704 1.201 0.013 0.010 0.256 H9 O5 #19 C10 21 6 1 0 107.704 1.201 0.002 0.001 0.143 C10 C11 #20 C12 1 1 1 0 101.736 -7.872 0.000 0.001 0.206 C12 C11 #20 C10 1 1 1 0 101.736 -7.872 0.014 -0.055 0.206 C10 C11 #20 H10 1 1 5 0 114.194 3.645 0.000 -0.001 0.227 H10 C11 #20 C10 5 1 1 0 114.194 3.645 0.001 0.001 0.070 C10 C11 #20 H11 1 1 5 0 110.202 -0.347 0.000 0.000 0.227 H11 C11 #20 C10 5 1 1 0 110.202 -0.347 0.003 0.000 0.070 C12 C11 #20 H10 1 1 5 0 111.769 1.220 0.014 0.009 0.227 H10 C11 #20 C12 5 1 1 0 111.769 1.220 0.001 0.000 0.070 C12 C11 #20 H11 1 1 5 0 110.761 0.212 0.014 0.002 0.227 H11 C11 #20 C12 5 1 1 0 110.761 0.212 0.003 0.000 0.070 H10 C11 #20 H11 5 1 5 0 108.110 -0.726 0.001 0.000 0.115 H11 C11 #20 H10 5 1 5 0 108.110 -0.726 0.003 -0.001 0.115 N2 C12 #21 O4 10 1 6 0 111.109 2.541 0.023 0.044 0.300 O4 C12 #21 N2 6 1 10 0 111.109 2.541 0.019 0.037 0.300 N2 C12 #21 C11 10 1 1 0 112.719 2.759 0.023 0.054 0.338 C11 C12 #21 N2 1 1 10 0 112.719 2.759 0.014 0.018 0.187 N2 C12 #21 H5 10 1 5 0 108.986 1.340 0.023 0.020 0.261 H5 C12 #21 N2 5 1 10 0 108.986 1.340 0.005 0.001 0.043 O4 C12 #21 C11 6 1 1 0 107.020 -1.113 0.019 -0.022 0.417 C11 C12 #21 O4 1 1 6 0 107.020 -1.113 0.014 -0.007 0.173 O4 C12 #21 H5 6 1 5 0 106.729 -1.848 0.019 -0.039 0.436 H5 C12 #21 O4 5 1 6 0 106.729 -1.848 0.005 0.000 0.013 C11 C12 #21 H5 1 1 5 0 110.101 -0.448 0.014 -0.003 0.227 H5 C12 #21 C11 5 1 1 0 110.101 -0.448 0.005 0.000 0.070 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1687 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C5 C4 N2 H6 #27 2 2 10 5 -0.156 0.000 0.020 C5 C4 H6 N2 #13 2 2 5 10 0.150 0.000 0.020 N2 C4 H6 C5 #7 10 2 5 2 -0.144 0.000 0.020 C3 C5 C4 C6 #8 22 2 2 3 2.961 0.004 0.020 C3 C5 C6 C4 #6 22 2 3 2 -2.802 0.003 0.020 C4 C5 C6 C3 #5 2 2 3 22 2.698 0.003 0.020 C5 C6 O1 N1 #10 2 3 7 10 -1.189 0.004 0.116 C5 C6 N1 O1 #9 2 3 10 7 1.144 0.003 0.116 O1 C6 N1 C5 #7 7 3 10 2 -1.198 0.004 0.116 C6 N1 C7 H4 #25 3 10 3 28 10.487 -0.072 -0.030 C6 N1 H4 C7 #11 3 10 28 3 -9.538 -0.060 -0.030 C7 N1 H4 C6 #8 3 10 28 3 9.509 -0.059 -0.030 N1 C7 O2 N2 #13 10 3 7 10 -1.109 0.003 0.113 N1 C7 N2 O2 #12 10 3 10 7 1.062 0.003 0.113 O2 C7 N2 N1 #10 7 3 10 10 -1.160 0.003 0.113 C4 N2 C7 C12 #21 2 10 3 1 -4.398 -0.008 -0.020 C4 N2 C12 C7 #11 2 10 1 3 4.370 -0.008 -0.020 C7 N2 C12 C4 #6 3 10 1 2 -4.207 -0.008 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1860 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C1 #3 C2 #4 C3 13 22 22 22 0 113.724 0.230 0.000 0.000 0.236 BR1 C1 #3 C2 #4 H1 13 22 22 5 0 3.842 0.234 0.000 0.000 0.236 BR1 C1 #3 C2 #4 H2 13 22 22 5 0 -139.050 0.182 0.000 0.000 0.236 BR1 C1 #3 C3 #5 C2 13 22 22 22 0 -104.518 0.199 0.000 0.000 0.236 BR1 C1 #3 C3 #5 C5 13 22 22 2 0 6.089 0.230 0.000 0.000 0.236 BR1 C1 #3 C3 #5 H3 13 22 22 5 0 148.872 0.125 0.000 0.000 0.236 BR2 C1 #3 C2 #4 C3 13 22 22 22 0 -108.065 0.214 0.000 0.000 0.236 BR2 C1 #3 C2 #4 H1 13 22 22 5 0 142.052 0.166 0.000 0.000 0.236 BR2 C1 #3 C2 #4 H2 13 22 22 5 0 -0.840 0.236 0.000 0.000 0.236 BR2 C1 #3 C3 #5 C2 13 22 22 22 0 107.460 0.211 0.000 0.000 0.236 BR2 C1 #3 C3 #5 C5 13 22 22 2 0 -141.933 0.166 0.000 0.000 0.236 BR2 C1 #3 C3 #5 H3 13 22 22 5 0 0.850 0.236 0.000 0.000 0.236 C1 C2 #4 C3 #5 C5 22 22 22 2 0 -109.818 0.220 0.000 0.000 0.236 C1 C2 #4 C3 #5 H3 22 22 22 5 0 106.989 0.210 0.000 0.000 0.236 C1 C3 #5 C2 #4 H1 22 22 22 5 0 107.559 0.212 0.000 0.000 0.236 C1 C3 #5 C2 #4 H2 22 22 22 5 0 -108.894 0.217 0.000 0.000 0.236 C1 C3 #5 C5 #7 C4 22 22 2 2 0 -110.822 0.000 0.000 0.000 0.000 C1 C3 #5 C5 #7 C6 22 22 2 3 2 72.586 0.000 0.000 0.000 0.000 C2 C1 #3 C3 #5 C5 22 22 22 2 0 110.607 0.222 0.000 0.000 0.236 C2 C1 #3 C3 #5 H3 22 22 22 5 0 -106.610 0.208 0.000 0.000 0.236 C2 C3 #5 C5 #7 C4 22 22 2 2 0 -39.714 0.000 0.000 0.000 0.000 C2 C3 #5 C5 #7 C6 22 22 2 3 2 143.695 0.000 0.000 0.000 0.000 C3 C1 #3 C2 #4 H1 22 22 22 5 0 -109.882 0.220 0.000 0.000 0.236 C3 C1 #3 C2 #4 H2 22 22 22 5 0 107.226 0.211 0.000 0.000 0.236 C3 C5 #7 C4 #6 N2 22 2 2 10 0 -179.390 0.001 0.000 12.000 0.000 C3 C5 #7 C4 #6 H6 22 2 2 5 0 0.429 0.001 0.000 12.000 0.000 C3 C5 #7 C6 #8 O1 22 2 3 7 1 4.268 0.014 0.000 2.500 0.000 C3 C5 #7 C6 #8 N1 22 2 3 10 1 -177.069 0.007 0.000 2.500 0.000 C4 C5 #7 C3 #5 H3 2 2 22 5 0 104.886 0.000 0.000 0.000 0.000 C4 C5 #7 C6 #8 O1 2 2 3 7 1 -172.626 0.034 0.362 1.978 0.000 C4 C5 #7 C6 #8 N1 2 2 3 10 1 6.038 0.483 0.095 1.583 0.380 C4 N2 #13 C7 #11 N1 2 10 3 10 0 -4.562 0.038 0.000 6.000 0.000 C4 N2 #13 C7 #11 O2 2 10 3 7 0 174.152 0.062 0.000 6.000 0.000 C4 N2 #13 C12 #21 O4 2 10 1 6 0 28.519 0.162 0.000 0.000 0.300 C4 N2 #13 C12 #21 C11 2 10 1 1 0 -91.599 0.163 0.000 0.000 0.300 C4 N2 #13 C12 #21 H5 2 10 1 5 0 145.850 0.182 0.000 0.000 0.300 C5 C3 #5 C2 #4 H1 2 22 22 5 0 -2.259 0.235 0.000 0.000 0.236 C5 C3 #5 C2 #4 H2 2 22 22 5 0 141.288 0.170 0.000 0.000 0.236 C5 C4 #6 N2 #13 C7 2 2 10 3 0 2.070 0.008 0.000 6.000 0.000 C5 C4 #6 N2 #13 C12 2 2 10 1 0 176.935 0.017 0.000 6.000 0.000 C5 C6 #8 N1 #10 C7 2 3 10 3 2 -9.645 0.168 0.000 6.000 0.000 C5 C6 #8 N1 #10 H4 2 3 10 28 2 -177.875 0.010 -0.287 7.142 0.120 C6 C5 #7 C3 #5 H3 3 2 22 5 2 -71.706 0.000 0.000 0.000 0.000 C6 C5 #7 C4 #6 N2 3 2 2 10 0 -2.672 0.026 0.000 12.000 0.000 C6 C5 #7 C4 #6 H6 3 2 2 5 0 177.147 0.030 0.000 12.000 0.000 C6 N1 #10 C7 #11 O2 3 10 3 7 0 -169.973 -0.022 0.776 -0.585 -0.145 C6 N1 #10 C7 #11 N2 3 10 3 10 0 8.798 0.140 0.000 6.000 0.000 O1 C6 #8 N1 #10 C7 7 3 10 3 0 169.009 -0.026 0.776 -0.585 -0.145 O1 C6 #8 N1 #10 H4 7 3 10 28 0 0.779 0.982 1.435 4.975 -0.454 N1 C7 #11 N2 #13 C12 10 3 10 1 0 -179.619 0.000 0.000 6.000 0.000 C7 N2 #13 C4 #6 H6 3 10 2 5 0 -177.756 0.009 0.000 6.000 0.000 C7 N2 #13 C12 #21 O4 3 10 1 6 0 -156.393 0.336 0.000 0.000 1.000 C7 N2 #13 C12 #21 C11 3 10 1 1 0 83.489 0.429 -1.027 0.694 0.948 C7 N2 #13 C12 #21 H5 3 10 1 5 0 -39.062 -1.317 -2.099 1.363 0.021 O2 C7 #11 N1 #10 H4 7 3 10 28 0 -1.708 0.986 1.435 4.975 -0.454 O2 C7 #11 N2 #13 C12 7 3 10 1 0 -0.905 -0.464 -0.319 6.294 -0.147 N2 C7 #11 N1 #10 H4 10 3 10 28 0 177.063 0.017 0.000 3.495 1.291 N2 C12 #21 O4 #17 C9 10 1 6 1 0 -144.517 0.128 0.000 0.000 0.200 N2 C12 #21 C11 #20 C10 10 1 1 1 0 156.329 0.101 0.000 0.000 0.300 N2 C12 #21 C11 #20 H10 10 1 1 5 0 -81.416 0.121 0.000 0.000 0.427 N2 C12 #21 C11 #20 H11 10 1 1 5 0 39.203 0.115 0.000 0.000 0.427 C8 C9 #16 O4 #17 C12 1 1 6 1 0 122.617 1.130 -0.681 0.755 0.755 C8 C9 #16 C10 #18 O5 1 1 1 6 0 145.493 0.798 -0.688 1.757 0.477 C8 C9 #16 C10 #18 C11 1 1 1 1 0 -98.307 0.947 0.103 0.681 0.332 C8 C9 #16 C10 #18 H8 1 1 1 5 0 25.605 0.652 0.639 -0.630 0.264 O3 C8 #14 C9 #16 O4 6 1 1 6 0 -68.356 1.531 0.408 1.397 0.961 O3 C8 #14 C9 #16 C10 6 1 1 1 0 50.845 0.522 -0.688 1.757 0.477 O3 C8 #14 C9 #16 H7 6 1 1 5 0 175.633 0.009 -0.654 1.072 0.279 C9 C8 #14 O3 #15 H14 1 1 6 21 0 176.648 0.003 0.000 0.270 0.237 C9 O4 #17 C12 #21 C11 1 6 1 1 5 -21.073 -0.401 0.000 0.243 -0.596 C9 O4 #17 C12 #21 H5 1 6 1 5 0 96.786 0.950 0.571 0.319 0.570 C9 C10 #18 O5 #19 H9 1 1 6 21 0 177.141 0.002 0.000 0.270 0.237 C9 C10 #18 C11 #20 C12 1 1 1 1 5 -32.709 0.456 0.144 -0.547 1.126 C9 C10 #18 C11 #20 H10 1 1 1 5 0 -153.280 0.016 0.639 -0.630 0.264 C9 C10 #18 C11 #20 H11 1 1 1 5 0 84.821 -0.180 0.639 -0.630 0.264 O4 C9 #16 C8 #14 H12 6 1 1 5 0 171.636 0.032 -0.654 1.072 0.279 O4 C9 #16 C8 #14 H13 6 1 1 5 0 51.150 0.133 -0.654 1.072 0.279 O4 C9 #16 C10 #18 O5 6 1 1 6 0 -94.621 2.171 0.408 1.397 0.961 O4 C9 #16 C10 #18 C11 6 1 1 1 5 21.580 0.039 0.000 0.000 0.054 O4 C9 #16 C10 #18 H8 6 1 1 5 0 145.491 0.459 -0.654 1.072 0.279 O4 C12 #21 C11 #20 C10 6 1 1 1 5 33.884 0.022 0.000 0.000 0.054 O4 C12 #21 C11 #20 H10 6 1 1 5 0 156.139 0.243 -0.654 1.072 0.279 O4 C12 #21 C11 #20 H11 6 1 1 5 0 -83.242 0.783 -0.654 1.072 0.279 C10 C9 #16 C8 #14 H12 1 1 1 5 0 -69.163 -0.102 0.639 -0.630 0.264 C10 C9 #16 C8 #14 H13 1 1 1 5 0 170.351 0.003 0.639 -0.630 0.264 C10 C9 #16 O4 #17 C12 1 1 6 1 5 -0.407 -0.596 0.000 0.243 -0.596 C10 C11 #20 C12 #21 H5 1 1 1 5 0 -81.747 -0.175 0.639 -0.630 0.264 O5 C10 #18 C9 #16 H7 6 1 1 5 0 22.115 -0.283 -0.654 1.072 0.279 O5 C10 #18 C11 #20 C12 6 1 1 1 0 83.816 1.518 -0.688 1.757 0.477 O5 C10 #18 C11 #20 H10 6 1 1 5 0 -36.755 -0.114 -0.654 1.072 0.279 O5 C10 #18 C11 #20 H11 6 1 1 5 0 -158.654 0.198 -0.654 1.072 0.279 C11 C10 #18 C9 #16 H7 1 1 1 5 0 138.315 0.010 0.639 -0.630 0.264 C11 C10 #18 O5 #19 H9 1 1 6 21 0 64.390 0.223 0.000 0.270 0.237 C12 N2 #13 C4 #6 H6 1 10 2 5 0 -2.891 0.015 0.000 6.000 0.000 C12 O4 #17 C9 #16 H7 1 6 1 5 0 -120.104 0.951 0.571 0.319 0.570 C12 C11 #20 C10 #18 H8 1 1 1 5 0 -156.423 0.014 0.639 -0.630 0.264 H1 C2 #4 C3 #5 H3 5 22 22 5 0 -145.452 0.146 0.000 0.000 0.236 H2 C2 #4 C3 #5 H3 5 22 22 5 0 -1.905 0.235 0.000 0.000 0.236 H5 C12 #21 C11 #20 H10 5 1 1 5 0 40.508 -0.260 0.284 -1.386 0.314 H5 C12 #21 C11 #20 H11 5 1 1 5 0 161.127 -0.067 0.284 -1.386 0.314 H7 C9 #16 C8 #14 H12 5 1 1 5 0 55.625 -0.718 0.284 -1.386 0.314 H7 C9 #16 C8 #14 H13 5 1 1 5 0 -64.862 -0.929 0.284 -1.386 0.314 H7 C9 #16 C10 #18 H8 5 1 1 5 0 -97.773 -1.019 0.284 -1.386 0.314 H8 C10 #18 O5 #19 H9 5 1 6 21 0 -59.279 0.246 0.596 -0.276 0.346 H8 C10 #18 C11 #20 H10 5 1 1 5 0 83.005 -1.105 0.284 -1.386 0.314 H8 C10 #18 C11 #20 H11 5 1 1 5 0 -38.894 -0.207 0.284 -1.386 0.314 H12 C8 #14 O3 #15 H14 5 1 6 21 0 -62.011 0.224 0.596 -0.276 0.346 H13 C8 #14 O3 #15 H14 5 1 6 21 0 55.670 0.282 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 16.3015 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -71.612 23.669 63.929 -40.260 -96.697 1.416 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #6 BR1 #1 4.114 -0.154 0.256 -0.409 0.468 4.265 0.162 C4 #6 C1 #3 3.608 0.016 0.321 -0.305 -0.798 4.095 0.067 C4 #6 C2 #4 3.136 0.785 1.539 -0.754 0.641 4.095 0.067 C5 #7 BR1 #1 3.313 1.538 3.200 -1.661 0.271 4.265 0.162 C5 #7 BR2 #2 4.226 -0.162 0.182 -0.344 0.213 4.265 0.162 C6 #8 BR1 #1 3.658 0.063 0.807 -0.744 -7.884 4.175 0.157 C6 #8 BR2 #2 4.705 -0.110 0.033 -0.143 -6.148 4.175 0.157 C6 #8 C1 #3 3.364 0.128 0.535 -0.407 12.844 3.984 0.068 C6 #8 C2 #4 3.880 -0.066 0.095 -0.161 -7.803 3.984 0.068 O1 #9 BR1 #1 3.742 -0.103 0.334 -0.437 7.138 4.013 0.138 O1 #9 BR2 #2 4.253 -0.124 0.065 -0.189 6.290 4.013 0.138 O1 #9 C1 #3 3.376 -0.008 0.264 -0.272 -15.801 3.776 0.066 O1 #9 C2 #4 4.255 -0.046 0.014 -0.060 8.793 3.776 0.066 O1 #9 C3 #5 2.873 0.844 1.615 -0.772 2.914 3.776 0.066 O1 #9 C4 #6 3.528 -0.017 0.224 -0.240 1.627 3.916 0.061 N1 #10 BR1 #1 4.542 -0.125 0.047 -0.172 5.068 4.139 0.158 N1 #10 C3 #5 3.787 -0.065 0.114 -0.180 1.908 3.938 0.070 N1 #10 C4 #6 2.700 4.010 5.878 -1.868 1.820 4.055 0.068 C7 #11 C3 #5 4.334 -0.055 0.023 -0.078 -3.136 3.984 0.068 C7 #11 C5 #7 2.857 2.450 3.817 -1.367 -1.513 4.095 0.067 C7 #11 O1 #9 3.531 -0.051 0.153 -0.203 -27.353 3.776 0.066 O2 #12 C4 #6 3.555 -0.025 0.204 -0.229 1.614 3.916 0.061 O2 #12 C5 #7 4.084 -0.057 0.035 -0.092 1.172 3.916 0.061 O2 #12 C6 #8 3.520 -0.049 0.159 -0.207 -24.477 3.776 0.066 N2 #13 BR1 #1 4.980 -0.080 0.014 -0.094 4.429 4.139 0.158 N2 #13 C2 #4 4.485 -0.047 0.013 -0.059 6.870 3.938 0.070 N2 #13 C3 #5 3.782 -0.065 0.116 -0.182 1.829 3.938 0.070 N2 #13 C6 #8 2.767 2.370 3.733 -1.363 -25.535 3.938 0.070 N2 #13 O1 #9 3.991 -0.060 0.028 -0.088 21.975 3.717 0.070 C8 #14 C4 #6 4.184 -0.065 0.047 -0.112 -0.900 4.075 0.067 C8 #14 N2 #13 4.294 -0.055 0.021 -0.076 -10.041 3.914 0.070 O3 #15 C4 #6 3.704 -0.052 0.135 -0.186 2.466 3.936 0.063 O3 #15 N2 #13 4.032 -0.060 0.027 -0.087 25.952 3.742 0.071 C9 #16 C4 #6 3.916 -0.062 0.110 -0.173 -0.961 4.075 0.067 C9 #16 N2 #13 3.551 -0.028 0.236 -0.264 -9.084 3.914 0.070 O4 #17 C4 #6 2.764 2.138 3.366 -1.228 2.032 3.936 0.063 O4 #17 C5 #7 4.090 -0.059 0.038 -0.097 1.150 3.936 0.063 O4 #17 C7 #11 3.626 -0.061 0.121 -0.182 -26.181 3.799 0.067 O4 #17 O2 #12 4.113 -0.045 0.010 -0.055 25.462 3.526 0.076 O4 #17 O3 #15 2.942 0.240 0.764 -0.524 31.694 3.558 0.076 C10 #18 C4 #6 4.335 -0.059 0.030 -0.089 -0.869 4.075 0.067 C10 #18 C7 #11 4.550 -0.043 0.011 -0.055 13.947 3.961 0.068 C10 #18 N2 #13 3.654 -0.053 0.166 -0.219 -8.832 3.914 0.070 C10 #18 O3 #15 2.919 0.681 1.396 -0.714 -15.972 3.771 0.068 O5 #19 C8 #14 3.713 -0.068 0.083 -0.150 -12.603 3.771 0.068 O5 #19 O4 #17 3.159 0.003 0.334 -0.331 29.555 3.558 0.076 C11 #20 C4 #6 3.328 0.270 0.766 -0.496 0.000 4.075 0.067 C11 #20 C5 #7 4.503 -0.051 0.018 -0.069 0.000 4.075 0.067 C11 #20 N1 #10 4.398 -0.050 0.015 -0.065 0.000 3.914 0.070 C11 #20 C7 #11 3.204 0.330 0.867 -0.537 0.000 3.961 0.068 C11 #20 O2 #12 3.302 0.016 0.319 -0.303 0.000 3.747 0.067 C11 #20 C8 #14 3.310 0.144 0.564 -0.419 0.000 3.938 0.068 C11 #20 O3 #15 3.144 0.177 0.620 -0.443 0.000 3.771 0.068 C12 #21 C5 #7 3.728 -0.035 0.203 -0.238 -0.979 4.075 0.067 C12 #21 C6 #8 4.223 -0.059 0.030 -0.089 27.752 3.961 0.068 C12 #21 N1 #10 3.657 -0.053 0.165 -0.218 -19.100 3.914 0.070 C12 #21 O2 #12 2.757 1.323 2.293 -0.969 -29.341 3.747 0.067 C12 #21 C8 #14 3.433 0.038 0.370 -0.332 11.616 3.938 0.068 C12 #21 O3 #15 3.529 -0.053 0.156 -0.209 -36.599 3.771 0.068 C12 #21 O5 #19 2.972 0.518 1.155 -0.637 -32.513 3.771 0.068 H1 #22 BR1 #1 2.977 0.672 1.303 -0.631 -1.176 3.900 0.055 H1 #22 BR2 #2 3.844 -0.055 0.066 -0.121 -0.915 3.900 0.055 H1 #22 C4 #6 2.951 0.228 0.478 -0.250 -0.454 3.793 0.025 H1 #22 C5 #7 2.829 0.411 0.739 -0.328 -0.221 3.793 0.025 H2 #23 BR1 #1 3.819 -0.054 0.071 -0.126 -0.920 3.900 0.055 H2 #23 BR2 #2 3.006 0.587 1.181 -0.593 -1.166 3.900 0.055 H2 #23 C4 #6 3.956 -0.023 0.014 -0.037 -0.340 3.793 0.025 H2 #23 C5 #7 3.482 -0.014 0.072 -0.086 -0.181 3.793 0.025 H3 #24 BR1 #1 3.921 -0.055 0.051 -0.106 -0.897 3.900 0.055 H3 #24 BR2 #2 2.988 0.637 1.253 -0.615 -1.172 3.900 0.055 H3 #24 C4 #6 3.138 0.076 0.244 -0.168 -0.320 3.793 0.025 H3 #24 C6 #8 2.967 0.112 0.316 -0.204 5.081 3.633 0.027 H3 #24 O1 #9 3.021 -0.022 0.101 -0.124 -6.163 3.280 0.036 H3 #24 H1 #22 3.122 -0.020 0.011 -0.031 0.785 2.970 0.022 H3 #24 H2 #23 2.497 0.046 0.179 -0.133 0.978 2.970 0.022 H4 #25 C4 #6 3.705 -0.025 0.010 -0.036 -1.342 3.403 0.031 H4 #25 C5 #7 3.350 -0.031 0.038 -0.069 -0.694 3.403 0.031 H4 #25 O1 #9 2.468 -0.019 0.017 -0.036 -20.861 2.443 0.019 H4 #25 O2 #12 2.440 -0.019 0.019 -0.038 -21.094 2.443 0.019 H5 #26 C4 #6 3.302 0.015 0.136 -0.121 0.000 3.793 0.025 H5 #26 C7 #11 2.569 0.869 1.384 -0.515 0.000 3.633 0.027 H5 #26 O2 #12 2.485 0.494 0.931 -0.437 0.000 3.280 0.036 H5 #26 C9 #16 2.861 0.185 0.434 -0.249 0.000 3.599 0.028 H5 #26 C10 #18 2.769 0.307 0.614 -0.307 0.000 3.599 0.028 H5 #26 O5 #19 2.838 0.048 0.246 -0.198 0.000 3.325 0.035 H6 #27 C1 #3 3.804 -0.025 0.015 -0.041 3.697 3.633 0.027 H6 #27 C2 #4 2.902 0.167 0.403 -0.236 -3.374 3.633 0.027 H6 #27 C3 #5 2.742 0.393 0.732 -0.339 -0.803 3.633 0.027 H6 #27 C6 #8 3.415 -0.022 0.060 -0.082 6.638 3.633 0.027 H6 #27 N1 #10 3.784 -0.026 0.014 -0.040 -6.366 3.563 0.030 H6 #27 C7 #11 3.365 -0.019 0.072 -0.090 7.548 3.633 0.027 H6 #27 C8 #14 3.320 -0.018 0.077 -0.095 4.139 3.599 0.028 H6 #27 O3 #15 2.886 0.025 0.202 -0.177 -11.536 3.325 0.035 H6 #27 C9 #16 3.349 -0.020 0.069 -0.090 4.103 3.599 0.028 H6 #27 O4 #17 2.366 1.039 1.675 -0.636 -11.544 3.325 0.035 H6 #27 C11 #20 3.372 -0.022 0.064 -0.086 0.000 3.599 0.028 H6 #27 C12 #21 2.626 0.618 1.049 -0.431 8.098 3.599 0.028 H6 #27 H1 #22 2.529 0.032 0.155 -0.123 1.932 2.970 0.022 H7 #28 O3 #15 3.378 -0.035 0.029 -0.064 0.000 3.325 0.035 H7 #28 O5 #19 2.473 0.613 1.093 -0.480 0.000 3.325 0.035 H7 #28 C11 #20 3.264 -0.011 0.095 -0.106 0.000 3.599 0.028 H7 #28 C12 #21 3.048 0.048 0.214 -0.165 0.000 3.599 0.028 H8 #29 C8 #14 2.662 0.523 0.919 -0.396 0.000 3.599 0.028 H8 #29 O3 #15 2.822 0.057 0.262 -0.205 0.000 3.325 0.035 H8 #29 O4 #17 3.309 -0.035 0.038 -0.073 0.000 3.325 0.035 H8 #29 C12 #21 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H8 #29 H7 #28 2.816 -0.019 0.042 -0.061 0.000 2.970 0.022 H9 #30 C9 #16 3.260 -0.033 0.035 -0.068 8.428 3.276 0.033 H9 #30 C11 #20 2.583 0.250 0.559 -0.309 0.000 3.276 0.033 H9 #30 C12 #21 3.456 -0.030 0.017 -0.047 21.975 3.276 0.033 H9 #30 H8 #29 2.276 0.089 0.249 -0.159 0.000 2.792 0.021 H10 #31 C4 #6 3.999 -0.022 0.012 -0.035 0.000 3.793 0.025 H10 #31 C7 #11 3.192 0.009 0.136 -0.127 0.000 3.633 0.027 H10 #31 O2 #12 2.921 -0.001 0.153 -0.154 0.000 3.280 0.036 H10 #31 N2 #13 2.939 0.098 0.306 -0.207 0.000 3.563 0.030 H10 #31 C9 #16 3.352 -0.021 0.069 -0.089 0.000 3.599 0.028 H10 #31 O4 #17 3.315 -0.035 0.037 -0.072 0.000 3.325 0.035 H10 #31 O5 #19 2.556 0.392 0.781 -0.388 0.000 3.325 0.035 H10 #31 H5 #26 2.411 0.098 0.265 -0.167 0.000 2.970 0.022 H10 #31 H8 #29 2.739 -0.014 0.060 -0.073 0.000 2.970 0.022 H10 #31 H9 #30 2.359 0.039 0.165 -0.126 0.000 2.792 0.021 H11 #32 C4 #6 3.073 0.117 0.310 -0.193 0.000 3.793 0.025 H11 #32 C7 #11 3.408 -0.022 0.061 -0.083 0.000 3.633 0.027 H11 #32 N2 #13 2.616 0.608 1.047 -0.439 0.000 3.563 0.030 H11 #32 C8 #14 3.257 -0.010 0.098 -0.108 0.000 3.599 0.028 H11 #32 O3 #15 2.621 0.268 0.599 -0.330 0.000 3.325 0.035 H11 #32 C9 #16 2.836 0.214 0.477 -0.263 0.000 3.599 0.028 H11 #32 O4 #17 2.835 0.050 0.249 -0.199 0.000 3.325 0.035 H11 #32 O5 #19 3.319 -0.035 0.036 -0.071 0.000 3.325 0.035 H11 #32 H5 #26 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H11 #32 H6 #27 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H11 #32 H8 #29 2.423 0.089 0.251 -0.162 0.000 2.970 0.022 H12 #33 O4 #17 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035 H12 #33 C10 #18 2.891 0.155 0.388 -0.233 0.000 3.599 0.028 H12 #33 H7 #28 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H12 #33 H8 #29 2.645 -0.001 0.091 -0.092 0.000 2.970 0.022 H13 #34 O4 #17 2.604 0.297 0.641 -0.344 0.000 3.325 0.035 H13 #34 C10 #18 3.496 -0.027 0.041 -0.068 0.000 3.599 0.028 H13 #34 C12 #21 3.866 -0.024 0.011 -0.035 0.000 3.599 0.028 H13 #34 H7 #28 2.520 0.035 0.161 -0.126 0.000 2.970 0.022 H14 #35 C9 #16 3.275 -0.033 0.033 -0.066 8.390 3.276 0.033 H14 #35 H12 #33 2.285 0.083 0.238 -0.155 0.000 2.792 0.021 H14 #35 H13 #34 2.239 0.120 0.297 -0.177 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-(1-(4-CHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YL)ETHYLIDENE)M 981051418 New Structure Name/Conformational Index: KAMJAJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 14 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL C1 #2 CB C2 #3 CB C3 #4 CB C4 #5 CB C5 #6 CB C6 #7 CB C7 #8 C=N C8 #9 CR C9 #10 C5A C10 #11 C5B C11 #12 CR N1 #13 N2OX N2 #14 NPYL N3 #15 N5B N4 #16 N5A O1 #17 OXN H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 C1 #2 37 C2 #3 37 C3 #4 37 C4 #5 37 C5 #6 37 C6 #7 37 C7 #8 3 C8 #9 1 C9 #10 63 C10 #11 64 C11 #12 1 N1 #13 67 N2 #14 39 N3 #15 66 N4 #16 65 O1 #17 32 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000 O1 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.177 C1 #2 0.177 C2 #3 -0.150 C3 #4 -0.150 C4 #5 0.086 C5 #6 -0.150 C6 #7 -0.150 C7 #8 -0.143 C8 #9 0.317 C9 #10 0.037 C10 #11 0.366 C11 #12 0.099 N1 #13 0.530 N2 #14 0.314 N3 #15 -0.565 N4 #16 -0.707 O1 #17 -0.633 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.000 H6 #23 0.000 H7 #24 0.150 H8 #25 0.150 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 28.53251 Bond Stretching 1.48996 Angle Bending 6.56669 Out-of-Plane Bending 0.00874 Stretch-Bend 0.65699 Bond Torsion Rotatable Bonds 10.91251 Ring Bonds 0.04026 Total Torsion 10.95277 Nonbonded vdW Repulsion 56.45582 vdW Attraction -31.40862 Net vdW 25.04720 Electrostatic -16.18985 RMS gradient = 3.22E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #2 12 37 0 1.720 1.721 -0.001 0.000 3.378 C1 #2 C2 #3 37 37 0 1.395 1.374 0.021 0.175 5.573 C1 #2 C6 #7 37 37 0 1.396 1.374 0.022 0.184 5.573 C2 #3 C3 #4 37 37 0 1.396 1.374 0.022 0.188 5.573 C2 #3 H1 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C3 #4 C4 #5 37 37 0 1.395 1.374 0.021 0.169 5.573 C3 #4 H2 #19 37 5 0 1.088 1.084 0.004 0.006 5.306 C4 #5 C5 #6 37 37 0 1.397 1.374 0.023 0.198 5.573 C4 #5 C7 #8 37 3 1 1.464 1.457 0.007 0.017 4.488 C5 #6 C6 #7 37 37 0 1.396 1.374 0.022 0.188 5.573 C5 #6 H3 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #7 H4 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #8 C8 #9 3 1 0 1.507 1.492 0.015 0.068 4.190 C7 #8 N1 #13 3 67 0 1.317 1.304 0.013 0.091 8.217 C8 #9 N2 #14 1 39 0 1.450 1.445 0.005 0.012 6.114 C8 #9 H5 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #9 H6 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #10 N2 #14 63 39 0 1.360 1.364 -0.004 0.008 6.301 C9 #10 N3 #15 63 66 0 1.314 1.313 0.001 0.000 8.326 C9 #10 H7 #24 63 5 0 1.082 1.080 0.002 0.001 5.531 C10 #11 N3 #15 64 66 0 1.365 1.369 -0.004 0.006 4.456 C10 #11 N4 #16 64 65 0 1.336 1.335 0.001 0.001 8.258 C10 #11 H8 #25 64 5 0 1.082 1.080 0.002 0.002 5.506 C11 #12 N1 #13 1 67 0 1.476 1.459 0.017 0.089 4.188 C11 #12 H9 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #12 H10 #27 1 5 0 1.092 1.093 -0.001 0.000 4.766 C11 #12 H11 #28 1 5 0 1.092 1.093 -0.001 0.000 4.766 N1 #13 O1 #17 67 32 0 1.276 1.269 0.007 0.029 7.926 N2 #14 N4 #16 39 65 0 1.349 1.339 0.010 0.038 5.513 TOTAL BOND STRAIN ENERGY = 1.4900 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 C1 #2 C2 12 37 37 0 119.764 118.495 1.269 0.033 0.950 CL1 C1 #2 C6 12 37 37 0 119.683 118.495 1.188 0.029 0.950 C2 C1 #2 C6 37 37 37 0 120.554 119.977 0.577 0.005 0.669 C1 C2 #3 C3 37 37 37 0 119.862 119.977 -0.115 0.000 0.669 C1 C2 #3 H1 37 37 5 0 120.477 120.571 -0.094 0.000 0.563 C3 C2 #3 H1 37 37 5 0 119.661 120.571 -0.910 0.010 0.563 C2 C3 #4 C4 37 37 37 0 119.354 119.977 -0.623 0.006 0.669 C2 C3 #4 H2 37 37 5 0 119.471 120.571 -1.100 0.015 0.563 C4 C3 #4 H2 37 37 5 0 121.175 120.571 0.604 0.004 0.563 C3 C4 #5 C5 37 37 37 0 121.064 119.977 1.087 0.017 0.669 C3 C4 #5 C7 37 37 3 1 119.685 114.475 5.210 0.458 0.798 C5 C4 #5 C7 37 37 3 1 119.243 114.475 4.768 0.384 0.798 C4 C5 #6 C6 37 37 37 0 119.310 119.977 -0.667 0.007 0.669 C4 C5 #6 H3 37 37 5 0 121.168 120.571 0.597 0.004 0.563 C6 C5 #6 H3 37 37 5 0 119.521 120.571 -1.050 0.014 0.563 C1 C6 #7 C5 37 37 37 0 119.853 119.977 -0.124 0.000 0.669 C1 C6 #7 H4 37 37 5 0 120.280 120.571 -0.291 0.001 0.563 C5 C6 #7 H4 37 37 5 0 119.866 120.571 -0.705 0.006 0.563 C4 C7 #8 C8 37 3 1 1 119.640 115.191 4.449 0.442 1.051 C4 C7 #8 N1 37 3 67 1 122.683 114.460 8.223 1.515 1.084 C8 C7 #8 N1 1 3 67 0 117.676 110.666 7.010 1.170 1.142 C7 C8 #9 N2 3 1 39 0 112.273 108.751 3.522 0.301 1.136 C7 C8 #9 H5 3 1 5 0 111.379 108.385 2.994 0.125 0.650 C7 C8 #9 H6 3 1 5 0 110.216 108.385 1.831 0.047 0.650 N2 C8 #9 H5 39 1 5 0 108.671 106.299 2.372 0.098 0.811 N2 C8 #9 H6 39 1 5 0 107.021 106.299 0.722 0.009 0.811 H5 C8 #9 H6 5 1 5 0 107.049 108.836 -1.787 0.037 0.516 N2 C9 #10 N3 39 63 66 0 109.506 110.865 -1.359 0.041 1.012 N2 C9 #10 H7 39 63 5 0 123.599 121.127 2.472 0.081 0.617 N3 C9 #10 H7 66 63 5 0 126.894 125.134 1.760 0.043 0.643 N3 C10 #11 N4 66 64 65 0 115.352 115.369 -0.017 0.000 1.055 N3 C10 #11 H8 66 64 5 0 123.196 120.478 2.718 0.111 0.699 N4 C10 #11 H8 65 64 5 0 121.452 118.412 3.040 0.132 0.664 N1 C11 #12 H9 67 1 5 0 108.947 106.474 2.473 0.096 0.732 N1 C11 #12 H10 67 1 5 0 109.165 106.474 2.691 0.114 0.732 N1 C11 #12 H11 67 1 5 0 108.693 106.474 2.219 0.078 0.732 H9 C11 #12 H10 5 1 5 0 109.117 108.836 0.281 0.001 0.516 H9 C11 #12 H11 5 1 5 0 109.454 108.836 0.618 0.004 0.516 H10 C11 #12 H11 5 1 5 0 111.427 108.836 2.591 0.075 0.516 C7 N1 #13 C11 3 67 1 0 123.387 120.683 2.704 0.154 0.982 C7 N1 #13 O1 3 67 32 0 119.786 120.945 -1.159 0.038 1.290 C11 N1 #13 O1 1 67 32 0 116.823 119.589 -2.766 0.211 1.233 C8 N2 #14 C9 1 39 63 0 128.123 123.380 4.743 0.407 0.854 C8 N2 #14 N4 1 39 65 0 120.829 118.049 2.780 0.185 1.111 C9 N2 #14 N4 63 39 65 0 111.014 112.087 -1.073 0.033 1.284 C9 N3 #15 C10 63 66 64 0 102.956 103.779 -0.823 0.018 1.206 C10 N4 #16 N2 64 65 39 0 101.170 101.550 -0.380 0.006 1.738 TOTAL ANGLE STRAIN ENERGY = 6.5667 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 C1 #2 C2 12 37 37 0 119.764 1.269 -0.001 -0.002 0.500 C2 C1 #2 CL1 37 37 12 0 119.764 1.269 0.021 0.020 0.300 CL1 C1 #2 C6 12 37 37 0 119.683 1.188 -0.001 -0.001 0.500 C6 C1 #2 CL1 37 37 12 0 119.683 1.188 0.022 0.020 0.300 C2 C1 #2 C6 37 37 37 0 120.554 0.577 0.021 -0.013 -0.411 C6 C1 #2 C2 37 37 37 0 120.554 0.577 0.022 -0.013 -0.411 C1 C2 #3 C3 37 37 37 0 119.862 -0.115 0.021 0.003 -0.411 C3 C2 #3 C1 37 37 37 0 119.862 -0.115 0.022 0.003 -0.411 C1 C2 #3 H1 37 37 5 0 120.477 -0.094 0.021 -0.001 0.250 H1 C2 #3 C1 5 37 37 0 120.477 -0.094 0.003 0.000 0.279 C3 C2 #3 H1 37 37 5 0 119.661 -0.910 0.022 -0.013 0.250 H1 C2 #3 C3 5 37 37 0 119.661 -0.910 0.003 -0.002 0.279 C2 C3 #4 C4 37 37 37 0 119.354 -0.623 0.022 0.014 -0.411 C4 C3 #4 C2 37 37 37 0 119.354 -0.623 0.021 0.013 -0.411 C2 C3 #4 H2 37 37 5 0 119.471 -1.100 0.022 -0.015 0.250 H2 C3 #4 C2 5 37 37 0 119.471 -1.100 0.004 -0.003 0.279 C4 C3 #4 H2 37 37 5 0 121.175 0.604 0.021 0.008 0.250 H2 C3 #4 C4 5 37 37 0 121.175 0.604 0.004 0.002 0.279 C3 C4 #5 C5 37 37 37 0 121.064 1.087 0.021 -0.024 -0.411 C5 C4 #5 C3 37 37 37 0 121.064 1.087 0.023 -0.026 -0.411 C3 C4 #5 C7 37 37 3 1 119.685 5.210 0.021 0.060 0.217 C7 C4 #5 C3 3 37 37 1 119.685 5.210 0.007 0.017 0.179 C5 C4 #5 C7 37 37 3 1 119.243 4.768 0.023 0.059 0.217 C7 C4 #5 C5 3 37 37 1 119.243 4.768 0.007 0.016 0.179 C4 C5 #6 C6 37 37 37 0 119.310 -0.667 0.023 0.016 -0.411 C6 C5 #6 C4 37 37 37 0 119.310 -0.667 0.022 0.015 -0.411 C4 C5 #6 H3 37 37 5 0 121.168 0.597 0.023 0.009 0.250 H3 C5 #6 C4 5 37 37 0 121.168 0.597 0.003 0.001 0.279 C6 C5 #6 H3 37 37 5 0 119.521 -1.050 0.022 -0.015 0.250 H3 C5 #6 C6 5 37 37 0 119.521 -1.050 0.003 -0.002 0.279 C1 C6 #7 C5 37 37 37 0 119.853 -0.124 0.022 0.003 -0.411 C5 C6 #7 C1 37 37 37 0 119.853 -0.124 0.022 0.003 -0.411 C1 C6 #7 H4 37 37 5 0 120.280 -0.291 0.022 -0.004 0.250 H4 C6 #7 C1 5 37 37 0 120.280 -0.291 0.003 -0.001 0.279 C5 C6 #7 H4 37 37 5 0 119.866 -0.705 0.022 -0.010 0.250 H4 C6 #7 C5 5 37 37 0 119.866 -0.705 0.003 -0.002 0.279 C4 C7 #8 C8 37 3 1 2 119.640 4.449 0.007 0.017 0.207 C8 C7 #8 C4 1 3 37 2 119.640 4.449 0.015 0.037 0.217 C4 C7 #8 N1 37 3 67 1 122.683 8.223 0.007 0.046 0.300 N1 C7 #8 C4 67 3 37 1 122.683 8.223 0.013 0.078 0.300 C8 C7 #8 N1 1 3 67 0 117.676 7.010 0.015 0.081 0.300 N1 C7 #8 C8 67 3 1 0 117.676 7.010 0.013 0.066 0.300 C7 C8 #9 N2 3 1 39 0 112.273 3.522 0.015 0.041 0.300 N2 C8 #9 C7 39 1 3 0 112.273 3.522 0.005 0.014 0.300 C7 C8 #9 H5 3 1 5 0 111.379 2.994 0.015 0.018 0.157 H5 C8 #9 C7 5 1 3 0 111.379 2.994 0.002 0.002 0.115 C7 C8 #9 H6 3 1 5 0 110.216 1.831 0.015 0.011 0.157 H6 C8 #9 C7 5 1 3 0 110.216 1.831 0.003 0.002 0.115 N2 C8 #9 H5 39 1 5 0 108.671 2.372 0.005 0.019 0.607 H5 C8 #9 N2 5 1 39 0 108.671 2.372 0.002 0.001 0.092 N2 C8 #9 H6 39 1 5 0 107.021 0.722 0.005 0.006 0.607 H6 C8 #9 N2 5 1 39 0 107.021 0.722 0.003 0.001 0.092 H5 C8 #9 H6 5 1 5 0 107.049 -1.787 0.002 -0.001 0.115 H6 C8 #9 H5 5 1 5 0 107.049 -1.787 0.003 -0.002 0.115 N2 C9 #10 N3 39 63 66 0 109.506 -1.359 -0.004 0.006 0.436 N3 C9 #10 N2 66 63 39 0 109.506 -1.359 0.001 -0.002 0.525 N2 C9 #10 H7 39 63 5 0 123.599 2.472 -0.004 -0.017 0.654 H7 C9 #10 N2 5 63 39 0 123.599 2.472 0.002 0.000 0.009 N3 C9 #10 H7 66 63 5 0 126.894 1.760 0.001 0.002 0.464 H7 C9 #10 N3 5 63 66 0 126.894 1.760 0.002 0.001 0.110 N3 C10 #11 N4 66 64 65 0 115.352 -0.017 -0.004 0.000 0.066 N4 C10 #11 N3 65 64 66 0 115.352 -0.017 0.001 0.000 0.406 N3 C10 #11 H8 66 64 5 0 123.196 2.718 -0.004 -0.013 0.452 H8 C10 #11 N3 5 64 66 0 123.196 2.718 0.002 0.002 0.113 N4 C10 #11 H8 65 64 5 0 121.452 3.040 0.001 0.004 0.436 H8 C10 #11 N4 5 64 65 0 121.452 3.040 0.002 0.001 0.051 N1 C11 #12 H9 67 1 5 0 108.947 2.473 0.017 0.033 0.300 H9 C11 #12 N1 5 1 67 0 108.947 2.473 0.001 0.000 0.100 N1 C11 #12 H10 67 1 5 0 109.165 2.691 0.017 0.035 0.300 H10 C11 #12 N1 5 1 67 0 109.165 2.691 -0.001 0.000 0.100 N1 C11 #12 H11 67 1 5 0 108.693 2.219 0.017 0.029 0.300 H11 C11 #12 N1 5 1 67 0 108.693 2.219 -0.001 -0.001 0.100 H9 C11 #12 H10 5 1 5 0 109.117 0.281 0.001 0.000 0.115 H10 C11 #12 H9 5 1 5 0 109.117 0.281 -0.001 0.000 0.115 H9 C11 #12 H11 5 1 5 0 109.454 0.618 0.001 0.000 0.115 H11 C11 #12 H9 5 1 5 0 109.454 0.618 -0.001 0.000 0.115 H10 C11 #12 H11 5 1 5 0 111.427 2.591 -0.001 0.000 0.115 H11 C11 #12 H10 5 1 5 0 111.427 2.591 -0.001 -0.001 0.115 C7 N1 #13 C11 3 67 1 0 123.387 2.704 0.013 0.026 0.300 C11 N1 #13 C7 1 67 3 0 123.387 2.704 0.017 0.036 0.300 C7 N1 #13 O1 3 67 32 0 119.786 -1.159 0.013 -0.011 0.300 O1 N1 #13 C7 32 67 3 0 119.786 -1.159 0.007 -0.006 0.300 C11 N1 #13 O1 1 67 32 0 116.823 -2.766 0.017 -0.036 0.300 O1 N1 #13 C11 32 67 1 0 116.823 -2.766 0.007 -0.015 0.300 C8 N2 #14 C9 1 39 63 0 128.123 4.743 0.005 0.020 0.313 C9 N2 #14 C8 63 39 1 0 128.123 4.743 -0.004 -0.025 0.500 C8 N2 #14 N4 1 39 65 0 120.829 2.780 0.005 0.011 0.300 N4 N2 #14 C8 65 39 1 0 120.829 2.780 0.010 0.021 0.300 C9 N2 #14 N4 63 39 65 0 111.014 -1.073 -0.004 0.008 0.741 N4 N2 #14 C9 65 39 63 0 111.014 -1.073 0.010 -0.014 0.506 C9 N3 #15 C10 63 66 64 0 102.956 -0.823 0.001 0.000 0.213 C10 N3 #15 C9 64 66 63 0 102.956 -0.823 -0.004 -0.002 -0.173 C10 N4 #16 N2 64 65 39 0 101.170 -0.380 0.001 -0.001 0.644 N2 N4 #16 C10 39 65 64 0 101.170 -0.380 0.010 -0.005 0.528 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6570 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- CL1 C1 C2 C6 #7 12 37 37 37 -0.092 0.000 0.035 CL1 C1 C6 C2 #3 12 37 37 37 0.092 0.000 0.035 C2 C1 C6 CL1 #1 37 37 37 12 -0.093 0.000 0.035 C1 C2 C3 H1 #18 37 37 37 5 0.269 0.000 0.015 C1 C2 H1 C3 #4 37 37 5 37 -0.271 0.000 0.015 C3 C2 H1 C1 #2 37 37 5 37 0.269 0.000 0.015 C2 C3 C4 H2 #19 37 37 37 5 0.178 0.000 0.015 C2 C3 H2 C4 #5 37 37 5 37 -0.178 0.000 0.015 C4 C3 H2 C2 #3 37 37 5 37 0.181 0.000 0.015 C3 C4 C5 C7 #8 37 37 37 3 0.946 0.001 0.027 C3 C4 C7 C5 #6 37 37 3 37 -0.933 0.001 0.027 C5 C4 C7 C3 #4 37 37 3 37 0.929 0.001 0.027 C4 C5 C6 H3 #20 37 37 37 5 0.284 0.000 0.015 C4 C5 H3 C6 #7 37 37 5 37 -0.289 0.000 0.015 C6 C5 H3 C4 #5 37 37 5 37 0.284 0.000 0.015 C1 C6 C5 H4 #21 37 37 37 5 -0.249 0.000 0.015 C1 C6 H4 C5 #6 37 37 5 37 0.250 0.000 0.015 C5 C6 H4 C1 #2 37 37 5 37 -0.249 0.000 0.015 C4 C7 C8 N1 #13 37 3 1 67 -0.091 0.000 0.130 C4 C7 N1 C8 #9 37 3 67 1 0.094 0.000 0.130 C8 C7 N1 C4 #5 1 3 67 37 -0.090 0.000 0.130 N2 C9 N3 H7 #24 39 63 66 5 0.286 0.000 0.068 N2 C9 H7 N3 #15 39 63 5 66 -0.323 0.000 0.068 N3 C9 H7 N2 #14 66 63 5 39 0.337 0.000 0.068 N3 C10 N4 H8 #25 66 64 65 5 0.000 0.000 0.094 N3 C10 H8 N4 #16 66 64 5 65 0.000 0.000 0.094 N4 C10 H8 N3 #15 65 64 5 66 0.000 0.000 0.094 C7 N1 C11 O1 #17 3 67 1 32 0.668 0.001 0.070 C7 N1 O1 C11 #12 3 67 32 1 -0.643 0.001 0.070 C11 N1 O1 C7 #8 1 67 32 3 0.625 0.001 0.070 C8 N2 C9 N4 #16 1 39 63 65 2.003 0.002 0.020 C8 N2 N4 C9 #10 1 39 65 63 -1.835 0.001 0.020 C9 N2 N4 C8 #9 63 39 65 1 1.688 0.001 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0087 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #2 C2 #3 C3 12 37 37 37 0 -179.943 0.000 0.000 7.000 0.000 CL1 C1 #2 C2 #3 H1 12 37 37 5 0 0.370 0.000 0.000 7.000 0.000 CL1 C1 #2 C6 #7 C5 12 37 37 37 0 179.995 0.000 0.000 7.000 0.000 CL1 C1 #2 C6 #7 H4 12 37 37 5 0 -0.293 0.000 0.000 7.000 0.000 C1 C2 #3 C3 #4 C4 37 37 37 37 0 0.212 0.000 0.000 7.000 0.000 C1 C2 #3 C3 #4 H2 37 37 37 5 0 -179.584 0.000 0.000 7.000 0.000 C1 C6 #7 C5 #6 C4 37 37 37 37 0 -0.314 0.000 0.000 7.000 0.000 C1 C6 #7 C5 #6 H3 37 37 37 5 0 179.360 0.001 0.000 7.000 0.000 C2 C1 #2 C6 #7 C5 37 37 37 37 0 -0.112 0.000 0.000 7.000 0.000 C2 C1 #2 C6 #7 H4 37 37 37 5 0 179.600 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #5 C5 37 37 37 37 0 -0.648 0.001 0.000 7.000 0.000 C2 C3 #4 C4 #5 C7 37 37 37 3 0 -179.560 0.000 0.000 7.000 0.000 C3 C2 #3 C1 #2 C6 37 37 37 37 0 0.164 0.000 0.000 7.000 0.000 C3 C4 #5 C5 #6 C6 37 37 37 37 0 0.700 0.001 0.000 7.000 0.000 C3 C4 #5 C5 #6 H3 37 37 37 5 0 -178.969 0.002 0.000 7.000 0.000 C3 C4 #5 C7 #8 C8 37 37 3 1 1 76.658 2.299 0.000 2.428 0.000 C3 C4 #5 C7 #8 N1 37 37 3 67 1 -103.451 2.365 0.000 2.500 0.000 C4 C3 #4 C2 #3 H1 37 37 37 5 0 179.902 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 H4 37 37 37 5 0 179.973 0.000 0.000 7.000 0.000 C4 C7 #8 C8 #9 N2 37 3 1 39 2 -103.347 0.761 0.000 0.500 0.350 C4 C7 #8 C8 #9 H5 37 3 1 5 2 134.522 0.048 0.000 0.000 0.056 C4 C7 #8 C8 #9 H6 37 3 1 5 2 15.857 0.047 0.000 0.000 0.056 C4 C7 #8 N1 #13 C11 37 3 67 1 0 2.316 0.020 0.000 12.000 0.000 C4 C7 #8 N1 #13 O1 37 3 67 32 0 -176.914 0.035 0.000 12.000 0.000 C5 C4 #5 C3 #4 H2 37 37 37 5 0 179.144 0.002 0.000 7.000 0.000 C5 C4 #5 C7 #8 C8 37 37 3 1 1 -102.274 2.318 0.000 2.428 0.000 C5 C4 #5 C7 #8 N1 37 37 3 67 1 77.618 2.385 0.000 2.500 0.000 C6 C1 #2 C2 #3 H1 37 37 37 5 0 -179.523 0.000 0.000 7.000 0.000 C6 C5 #6 C4 #5 C7 37 37 37 3 0 179.616 0.000 0.000 7.000 0.000 C7 C4 #5 C3 #4 H2 3 37 37 5 0 0.232 0.000 0.000 7.000 0.000 C7 C4 #5 C5 #6 H3 3 37 37 5 0 -0.053 0.000 0.000 7.000 0.000 C7 C8 #9 N2 #14 C9 3 1 39 63 0 -101.926 0.000 0.000 0.000 0.000 C7 C8 #9 N2 #14 N4 3 1 39 65 0 80.407 0.000 0.000 0.000 0.000 C7 N1 #13 C11 #12 H9 3 67 1 5 0 171.602 0.000 0.000 0.000 0.000 C7 N1 #13 C11 #12 H10 3 67 1 5 0 52.531 0.000 0.000 0.000 0.000 C7 N1 #13 C11 #12 H11 3 67 1 5 0 -69.196 0.000 0.000 0.000 0.000 C8 C7 #8 N1 #13 C11 1 3 67 1 0 -177.791 0.018 0.000 12.000 0.000 C8 C7 #8 N1 #13 O1 1 3 67 32 0 2.979 0.032 0.000 12.000 0.000 C8 N2 #14 C9 #10 N3 1 39 63 66 0 -177.330 0.009 0.000 4.000 0.000 C8 N2 #14 C9 #10 H7 1 39 63 5 0 3.013 0.011 0.000 4.000 0.000 C8 N2 #14 N4 #16 C10 1 39 65 64 0 177.514 0.008 0.000 4.000 0.000 C9 N2 #14 C8 #9 H5 63 39 1 5 0 21.731 -0.080 0.000 0.000 -0.113 C9 N2 #14 C8 #9 H6 63 39 1 5 0 137.015 -0.092 0.000 0.000 -0.113 C9 N2 #14 N4 #16 C10 63 39 65 64 0 -0.520 0.000 0.000 4.000 0.000 C9 N3 #15 C10 #11 N4 63 66 64 65 0 -0.075 0.000 0.000 7.000 0.000 C9 N3 #15 C10 #11 H8 63 66 64 5 0 179.938 0.000 0.000 7.000 0.000 C10 N3 #15 C9 #10 N2 64 66 63 39 0 -0.264 0.000 0.000 7.000 0.000 C10 N3 #15 C9 #10 H7 64 66 63 5 0 179.379 0.001 0.000 7.000 0.000 N1 C7 #8 C8 #9 N2 67 3 1 39 0 76.756 0.433 0.000 0.400 0.300 N1 C7 #8 C8 #9 H5 67 3 1 5 0 -45.374 0.244 0.000 0.400 0.300 N1 C7 #8 C8 #9 H6 67 3 1 5 0 -164.039 0.080 0.000 0.400 0.300 N2 N4 #16 C10 #11 N3 39 65 64 66 0 0.369 0.000 0.000 7.000 0.000 N2 N4 #16 C10 #11 H8 39 65 64 5 0 -179.644 0.000 0.000 7.000 0.000 N3 C9 #10 N2 #14 N4 66 63 39 65 0 0.524 0.000 0.000 4.000 0.000 N4 N2 #14 C8 #9 H5 65 39 1 5 0 -155.937 0.000 0.000 0.000 0.000 N4 N2 #14 C8 #9 H6 65 39 1 5 0 -40.653 0.000 0.000 0.000 0.000 N4 N2 #14 C9 #10 H7 65 39 63 5 0 -179.133 0.001 0.000 4.000 0.000 O1 N1 #13 C11 #12 H9 32 67 1 5 0 -9.147 0.000 0.000 0.000 0.000 O1 N1 #13 C11 #12 H10 32 67 1 5 0 -128.217 0.000 0.000 0.000 0.000 O1 N1 #13 C11 #12 H11 32 67 1 5 0 110.055 0.000 0.000 0.000 0.000 H1 C2 #3 C3 #4 H2 5 37 37 5 0 0.106 0.000 0.000 7.000 0.000 H3 C5 #6 C6 #7 H4 5 37 37 5 0 -0.354 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 10.9528 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 19.770 25.047 56.456 -31.409 -16.190 10.913 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 CL1 #1 3.998 -0.130 0.214 -0.344 1.634 4.142 0.136 C4 #5 CL1 #1 4.495 -0.112 0.047 -0.160 -1.115 4.142 0.136 C4 #5 C1 #2 2.775 4.244 6.183 -1.938 1.345 4.193 0.068 C5 #6 CL1 #1 3.997 -0.130 0.215 -0.344 1.634 4.142 0.136 C5 #6 C2 #3 2.800 3.886 5.716 -1.829 1.966 4.193 0.068 C6 #7 C3 #4 2.800 3.888 5.718 -1.830 1.966 4.193 0.068 C7 #8 C1 #2 4.239 -0.064 0.043 -0.107 -1.962 4.095 0.067 C7 #8 C2 #3 3.750 -0.036 0.202 -0.238 1.408 4.095 0.067 C7 #8 C6 #7 3.747 -0.035 0.204 -0.239 1.409 4.095 0.067 C8 #9 C2 #3 4.569 -0.048 0.015 -0.063 -3.414 4.075 0.067 C8 #9 C3 #4 3.296 0.325 0.852 -0.527 -3.534 4.075 0.067 C8 #9 C5 #6 3.499 0.074 0.432 -0.358 -3.332 4.075 0.067 C9 #10 C4 #5 4.643 -0.051 0.018 -0.069 0.223 4.193 0.068 C9 #10 C7 #8 3.449 0.136 0.545 -0.409 -0.372 4.095 0.067 C10 #11 C3 #4 4.601 -0.053 0.020 -0.074 -3.920 4.193 0.068 C10 #11 C7 #8 4.247 -0.064 0.042 -0.105 -4.050 4.095 0.067 C10 #11 C8 #9 3.473 0.096 0.473 -0.377 8.193 4.075 0.067 C11 #12 C3 #4 3.731 -0.036 0.201 -0.236 -1.304 4.075 0.067 C11 #12 C4 #5 2.920 1.811 2.958 -1.146 0.716 4.075 0.067 C11 #12 C5 #6 3.386 0.188 0.631 -0.443 -1.435 4.075 0.067 C11 #12 C6 #7 4.446 -0.054 0.021 -0.075 -1.097 4.075 0.067 C11 #12 C8 #9 3.820 -0.066 0.100 -0.165 2.017 3.938 0.068 N1 #13 C2 #3 4.635 -0.043 0.011 -0.054 -5.635 4.035 0.067 N1 #13 C3 #4 3.396 0.138 0.550 -0.412 -5.745 4.035 0.067 N1 #13 C5 #6 3.209 0.441 1.035 -0.594 -6.075 4.035 0.067 N1 #13 C6 #7 4.500 -0.049 0.016 -0.066 -5.802 4.035 0.067 N1 #13 C9 #10 3.649 -0.023 0.236 -0.259 1.736 4.035 0.067 N2 #14 C3 #4 3.701 -0.023 0.244 -0.266 -4.170 4.095 0.069 N2 #14 C4 #5 3.456 0.132 0.547 -0.415 1.923 4.095 0.069 N2 #14 C5 #6 4.648 -0.047 0.013 -0.060 -3.329 4.095 0.069 N2 #14 C11 #12 4.440 -0.050 0.016 -0.066 2.299 3.961 0.070 N2 #14 N1 #13 3.093 0.527 1.189 -0.662 13.189 3.915 0.072 N3 #15 C8 #9 3.594 -0.058 0.134 -0.192 -12.233 3.795 0.067 N4 #16 C2 #3 4.606 -0.046 0.013 -0.059 7.561 4.055 0.068 N4 #16 C3 #4 3.442 0.111 0.505 -0.395 10.083 4.055 0.068 N4 #16 C4 #5 3.706 -0.035 0.210 -0.244 -5.387 4.055 0.068 N4 #16 C7 #8 3.179 0.352 0.912 -0.559 7.806 3.938 0.070 N4 #16 N1 #13 3.994 -0.069 0.047 -0.116 -30.758 3.866 0.072 O1 #17 C3 #4 4.520 -0.042 0.011 -0.054 6.900 3.955 0.064 O1 #17 C4 #5 3.604 -0.030 0.206 -0.236 -3.719 3.955 0.064 O1 #17 C5 #6 4.354 -0.050 0.018 -0.069 7.160 3.955 0.064 O1 #17 C8 #9 2.661 2.395 3.761 -1.366 -18.410 3.795 0.069 O1 #17 C9 #10 3.176 0.358 0.892 -0.534 -2.378 3.955 0.064 O1 #17 N2 #14 3.088 0.355 0.921 -0.566 -21.036 3.823 0.071 O1 #17 N4 #16 4.238 -0.051 0.016 -0.067 34.650 3.767 0.072 H1 #18 CL1 #1 2.855 0.580 1.157 -0.577 -2.276 3.713 0.053 H1 #18 C4 #5 3.394 -0.003 0.098 -0.101 0.935 3.793 0.025 H1 #18 C5 #6 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H1 #18 C6 #7 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H2 #19 C1 #2 3.399 -0.004 0.096 -0.101 1.917 3.793 0.025 H2 #19 C5 #6 3.421 -0.007 0.089 -0.096 -1.615 3.793 0.025 H2 #19 C6 #7 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H2 #19 C7 #8 2.705 0.470 0.841 -0.370 -1.942 3.633 0.027 H2 #19 C8 #9 3.273 -0.012 0.092 -0.104 4.745 3.599 0.028 H2 #19 C10 #11 3.725 -0.024 0.031 -0.055 4.830 3.793 0.025 H2 #19 N1 #13 3.531 -0.030 0.030 -0.060 7.372 3.526 0.030 H2 #19 N2 #14 3.227 0.001 0.124 -0.123 4.772 3.633 0.028 H2 #19 N4 #16 2.718 0.369 0.712 -0.344 -12.720 3.563 0.030 H2 #19 H1 #18 2.469 0.060 0.203 -0.143 2.224 2.970 0.022 H3 #20 C1 #2 3.399 -0.004 0.096 -0.101 1.917 3.793 0.025 H3 #20 C2 #3 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H3 #20 C3 #4 3.420 -0.007 0.089 -0.097 -1.615 3.793 0.025 H3 #20 C7 #8 2.697 0.488 0.865 -0.377 -1.947 3.633 0.027 H3 #20 C8 #9 3.627 -0.028 0.025 -0.053 4.289 3.599 0.028 H3 #20 C11 #12 3.408 -0.024 0.056 -0.080 1.426 3.599 0.028 H3 #20 N1 #13 3.204 -0.013 0.101 -0.114 8.112 3.526 0.030 H4 #21 CL1 #1 2.851 0.594 1.177 -0.583 -2.280 3.713 0.053 H4 #21 C2 #3 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H4 #21 C3 #4 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H4 #21 C4 #5 3.397 -0.004 0.097 -0.101 0.934 3.793 0.025 H4 #21 H3 #20 2.473 0.058 0.200 -0.142 2.221 2.970 0.022 H5 #22 C4 #5 3.376 -0.001 0.104 -0.105 0.000 3.793 0.025 H5 #22 C5 #6 4.053 -0.021 0.010 -0.032 0.000 3.793 0.025 H5 #22 C9 #10 2.670 0.816 1.290 -0.474 0.000 3.793 0.025 H5 #22 N1 #13 2.659 0.442 0.821 -0.379 0.000 3.526 0.030 H5 #22 N4 #16 3.290 -0.019 0.081 -0.100 0.000 3.563 0.030 H5 #22 O1 #17 2.476 0.691 1.196 -0.504 0.000 3.368 0.034 H6 #23 C3 #4 3.243 0.032 0.168 -0.136 0.000 3.793 0.025 H6 #23 C4 #5 2.641 0.921 1.430 -0.509 0.000 3.793 0.025 H6 #23 C5 #6 3.385 -0.002 0.101 -0.103 0.000 3.793 0.025 H6 #23 C9 #10 3.271 0.023 0.152 -0.129 0.000 3.793 0.025 H6 #23 C10 #11 3.773 -0.025 0.026 -0.051 0.000 3.793 0.025 H6 #23 N1 #13 3.311 -0.024 0.067 -0.092 0.000 3.526 0.030 H6 #23 N4 #16 2.581 0.713 1.191 -0.478 0.000 3.563 0.030 H7 #24 C7 #8 3.713 -0.027 0.021 -0.048 -1.896 3.633 0.027 H7 #24 C8 #9 2.864 0.182 0.429 -0.247 4.058 3.599 0.028 H7 #24 C10 #11 3.157 0.067 0.229 -0.162 4.263 3.793 0.025 H7 #24 N1 #13 3.625 -0.029 0.021 -0.051 7.184 3.526 0.030 H7 #24 N4 #16 3.260 -0.016 0.090 -0.106 -7.976 3.563 0.030 H7 #24 O1 #17 2.805 0.092 0.318 -0.226 -11.042 3.368 0.034 H7 #24 H5 #22 2.602 0.009 0.111 -0.102 0.000 2.970 0.022 H8 #25 C9 #10 3.139 0.076 0.244 -0.168 0.428 3.793 0.025 H8 #25 N2 #14 3.118 0.032 0.186 -0.153 3.703 3.633 0.028 H9 #26 C4 #5 3.984 -0.023 0.013 -0.036 0.000 3.793 0.025 H9 #26 C7 #8 3.326 -0.015 0.083 -0.098 0.000 3.633 0.027 H9 #26 O1 #17 2.416 0.927 1.517 -0.590 0.000 3.368 0.034 H10 #27 C3 #4 3.221 0.039 0.182 -0.142 0.000 3.793 0.025 H10 #27 C4 #5 2.810 0.448 0.791 -0.342 0.000 3.793 0.025 H10 #27 C5 #6 3.446 -0.010 0.082 -0.092 0.000 3.793 0.025 H10 #27 C7 #8 2.728 0.420 0.771 -0.351 0.000 3.633 0.027 H10 #27 O1 #17 3.103 -0.021 0.096 -0.118 0.000 3.368 0.034 H11 #28 C3 #4 3.998 -0.022 0.012 -0.035 0.000 3.793 0.025 H11 #28 C4 #5 2.993 0.184 0.412 -0.228 0.000 3.793 0.025 H11 #28 C5 #6 2.974 0.203 0.441 -0.238 0.000 3.793 0.025 H11 #28 C6 #7 3.965 -0.023 0.014 -0.037 0.000 3.793 0.025 H11 #28 C7 #8 2.825 0.258 0.539 -0.281 0.000 3.633 0.027 H11 #28 O1 #17 2.991 0.001 0.150 -0.149 0.000 3.368 0.034 H11 #28 H3 #20 2.779 -0.017 0.050 -0.067 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,7-BIS(DICYANOMETHYLENE)-4,7-DIHYDRO-2,1,3-BENZOTHIADIAZOL 981051418 New Structure Name/Conformational Index: KANWEB RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 N5A N2 #3 N5A N3 #4 NSP N4 #5 NSP N5 #6 NSP N6 #7 NSP C1 #8 C5B C2 #9 C5B C3 #10 C=C C4 #11 C=C C5 #12 C=C C6 #13 C=C C7 #14 C=C C8 #15 C=C C9 #16 CSP C10 #17 CSP C11 #18 CSP C12 #19 CSP H1 #20 HC H2 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 65 N2 #3 65 N3 #4 42 N4 #5 42 N5 #6 42 N6 #7 42 C1 #8 64 C2 #9 64 C3 #10 2 C4 #11 2 C5 #12 2 C6 #13 2 C7 #14 2 C8 #15 2 C9 #16 4 C10 #17 4 C11 #18 4 C12 #19 4 H1 #20 5 H2 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 N4 #5 0.000 N5 #6 0.000 N6 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H1 #20 0.000 H2 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.441 N1 #2 -0.510 N2 #3 -0.510 N3 #4 -0.557 N4 #5 -0.557 N5 #6 -0.557 N6 #7 -0.557 C1 #8 0.243 C2 #9 0.243 C3 #10 0.046 C4 #11 0.046 C5 #12 -0.150 C6 #13 -0.150 C7 #14 0.130 C8 #15 0.130 C9 #16 0.492 C10 #17 0.492 C11 #18 0.492 C12 #19 0.492 H1 #20 0.150 H2 #21 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 1.60204 Bond Stretching 5.70564 Angle Bending 8.06480 Out-of-Plane Bending 0.00000 Stretch-Bend -1.81729 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -1.10600 Total Torsion -1.10600 Nonbonded vdW Repulsion 58.85907 vdW Attraction -30.56611 Net vdW 28.29295 Electrostatic -37.53806 RMS gradient = 4.80E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #2 44 65 0 1.664 1.684 -0.020 0.104 3.374 S1 #1 N2 #3 44 65 0 1.664 1.684 -0.020 0.104 3.374 N1 #2 C1 #8 65 64 0 1.336 1.335 0.001 0.001 8.258 N2 #3 C2 #9 65 64 0 1.336 1.335 0.001 0.000 8.258 N3 #4 C9 #16 42 4 0 1.161 1.160 0.001 0.001 16.582 N4 #5 C10 #17 42 4 0 1.161 1.160 0.001 0.001 16.582 N5 #6 C11 #18 42 4 0 1.160 1.160 0.000 0.000 16.582 N6 #7 C12 #19 42 4 0 1.160 1.160 0.000 0.000 16.582 C1 #8 C2 #9 64 64 0 1.464 1.418 0.046 0.601 4.313 C1 #8 C3 #10 64 2 1 1.460 1.411 0.049 0.915 5.754 C2 #9 C4 #11 64 2 1 1.460 1.411 0.049 0.916 5.754 C3 #10 C5 #12 2 2 1 1.478 1.430 0.048 0.796 5.310 C3 #10 C7 #14 2 2 0 1.362 1.333 0.029 0.551 9.505 C4 #11 C6 #13 2 2 1 1.478 1.430 0.048 0.793 5.310 C4 #11 C8 #15 2 2 0 1.362 1.333 0.029 0.550 9.505 C5 #12 C6 #13 2 2 0 1.345 1.333 0.012 0.097 9.505 C5 #12 H1 #20 2 5 0 1.090 1.083 0.007 0.017 5.170 C6 #13 H2 #21 2 5 0 1.090 1.083 0.007 0.018 5.170 C7 #14 C9 #16 2 4 1 1.428 1.415 0.013 0.065 5.657 C7 #14 C11 #18 2 4 1 1.427 1.415 0.012 0.056 5.657 C8 #15 C10 #17 2 4 1 1.428 1.415 0.013 0.065 5.657 C8 #15 C12 #19 2 4 1 1.427 1.415 0.012 0.055 5.657 TOTAL BOND STRAIN ENERGY = 5.7056 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 99.701 101.147 -1.446 0.071 1.530 S1 N1 #2 C1 44 65 64 0 106.323 103.829 2.494 0.192 1.430 S1 N2 #3 C2 44 65 64 0 106.324 103.829 2.495 0.192 1.430 N1 C1 #8 C2 65 64 64 0 113.824 113.570 0.254 0.001 0.916 N1 C1 #8 C3 65 64 2 1 124.693 125.781 -1.088 0.024 0.907 C2 C1 #8 C3 64 64 2 1 121.483 125.433 -3.950 0.287 0.816 N2 C2 #9 C1 65 64 64 0 113.828 113.570 0.258 0.001 0.916 N2 C2 #9 C4 65 64 2 1 124.695 125.781 -1.086 0.024 0.907 C1 C2 #9 C4 64 64 2 1 121.477 125.433 -3.956 0.288 0.816 C1 C3 #10 C5 64 2 2 2 114.719 121.998 -7.279 1.049 0.859 C1 C3 #10 C7 64 2 2 1 124.320 123.528 0.792 0.012 0.866 C5 C3 #10 C7 2 2 2 1 120.961 121.550 -0.589 0.006 0.747 C2 C4 #11 C6 64 2 2 2 114.720 121.998 -7.278 1.048 0.859 C2 C4 #11 C8 64 2 2 1 124.320 123.528 0.792 0.012 0.866 C6 C4 #11 C8 2 2 2 1 120.960 121.550 -0.590 0.006 0.747 C3 C5 #12 C6 2 2 2 1 123.798 121.550 2.248 0.081 0.747 C3 C5 #12 H1 2 2 5 1 119.442 118.442 1.000 0.010 0.463 C6 C5 #12 H1 2 2 5 0 116.760 121.004 -4.244 0.217 0.535 C4 C6 #13 C5 2 2 2 1 123.804 121.550 2.254 0.082 0.747 C4 C6 #13 H2 2 2 5 1 119.443 118.442 1.001 0.010 0.463 C5 C6 #13 H2 2 2 5 0 116.753 121.004 -4.251 0.218 0.535 C3 C7 #14 C9 2 2 4 1 123.951 121.053 2.898 0.163 0.902 C3 C7 #14 C11 2 2 4 1 121.461 121.053 0.408 0.003 0.902 C9 C7 #14 C11 4 2 4 2 114.588 124.158 -9.570 1.782 0.832 C4 C8 #15 C10 2 2 4 1 123.948 121.053 2.895 0.162 0.902 C4 C8 #15 C12 2 2 4 1 121.465 121.053 0.412 0.003 0.902 C10 C8 #15 C12 4 2 4 2 114.587 124.158 -9.571 1.782 0.832 N3 C9 #16 C7 42 4 2 1 176.548 180.000 -3.452 0.124 0.474 N4 C10 #17 C8 42 4 2 1 176.546 180.000 -3.454 0.124 0.474 N5 C11 #18 C7 42 4 2 1 177.905 180.000 -2.095 0.046 0.474 N6 C12 #19 C8 42 4 2 1 177.904 180.000 -2.096 0.046 0.474 TOTAL ANGLE STRAIN ENERGY = 8.0648 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 99.701 -1.446 -0.020 0.022 0.300 N2 S1 #1 N1 65 44 65 0 99.701 -1.446 -0.020 0.022 0.300 S1 N1 #2 C1 44 65 64 0 106.323 2.494 -0.020 -0.104 0.816 C1 N1 #2 S1 64 65 44 0 106.323 2.494 0.001 0.003 0.543 S1 N2 #3 C2 44 65 64 0 106.324 2.495 -0.020 -0.104 0.816 C2 N2 #3 S1 64 65 44 0 106.324 2.495 0.001 0.003 0.543 N1 C1 #8 C2 65 64 64 0 113.824 0.254 0.001 0.000 0.403 C2 C1 #8 N1 64 64 65 0 113.824 0.254 0.046 0.002 0.079 N1 C1 #8 C3 65 64 2 1 124.693 -1.088 0.001 -0.001 0.300 C3 C1 #8 N1 2 64 65 1 124.693 -1.088 0.049 -0.040 0.300 C2 C1 #8 C3 64 64 2 1 121.483 -3.950 0.046 -0.137 0.300 C3 C1 #8 C2 2 64 64 1 121.483 -3.950 0.049 -0.147 0.300 N2 C2 #9 C1 65 64 64 0 113.828 0.258 0.001 0.000 0.403 C1 C2 #9 N2 64 64 65 0 113.828 0.258 0.046 0.002 0.079 N2 C2 #9 C4 65 64 2 1 124.695 -1.086 0.001 -0.001 0.300 C4 C2 #9 N2 2 64 65 1 124.695 -1.086 0.049 -0.040 0.300 C1 C2 #9 C4 64 64 2 1 121.477 -3.956 0.046 -0.137 0.300 C4 C2 #9 C1 2 64 64 1 121.477 -3.956 0.049 -0.147 0.300 C1 C3 #10 C5 64 2 2 3 114.719 -7.279 0.049 -0.271 0.300 C5 C3 #10 C1 2 2 64 3 114.719 -7.279 0.048 -0.262 0.300 C1 C3 #10 C7 64 2 2 2 124.320 0.792 0.049 0.029 0.300 C7 C3 #10 C1 2 2 64 2 124.320 0.792 0.029 0.017 0.300 C5 C3 #10 C7 2 2 2 1 120.961 -0.589 0.048 -0.018 0.250 C7 C3 #10 C5 2 2 2 1 120.961 -0.589 0.029 -0.009 0.219 C2 C4 #11 C6 64 2 2 3 114.720 -7.278 0.049 -0.271 0.300 C6 C4 #11 C2 2 2 64 3 114.720 -7.278 0.048 -0.262 0.300 C2 C4 #11 C8 64 2 2 2 124.320 0.792 0.049 0.029 0.300 C8 C4 #11 C2 2 2 64 2 124.320 0.792 0.029 0.017 0.300 C6 C4 #11 C8 2 2 2 1 120.960 -0.590 0.048 -0.018 0.250 C8 C4 #11 C6 2 2 2 1 120.960 -0.590 0.029 -0.009 0.219 C3 C5 #12 C6 2 2 2 1 123.798 2.248 0.048 0.068 0.250 C6 C5 #12 C3 2 2 2 1 123.798 2.248 0.012 0.015 0.219 C3 C5 #12 H1 2 2 5 1 119.442 1.000 0.048 0.032 0.267 H1 C5 #12 C3 5 2 2 1 119.442 1.000 0.007 0.003 0.159 C6 C5 #12 H1 2 2 5 0 116.760 -4.244 0.012 -0.027 0.207 H1 C5 #12 C6 5 2 2 0 116.760 -4.244 0.007 -0.012 0.157 C4 C6 #13 C5 2 2 2 1 123.804 2.254 0.048 0.068 0.250 C5 C6 #13 C4 2 2 2 1 123.804 2.254 0.012 0.015 0.219 C4 C6 #13 H2 2 2 5 1 119.443 1.001 0.048 0.032 0.267 H2 C6 #13 C4 5 2 2 1 119.443 1.001 0.007 0.003 0.159 C5 C6 #13 H2 2 2 5 0 116.753 -4.251 0.012 -0.027 0.207 H2 C6 #13 C5 5 2 2 0 116.753 -4.251 0.007 -0.012 0.157 C3 C7 #14 C9 2 2 4 2 123.951 2.898 0.029 0.064 0.300 C9 C7 #14 C3 4 2 2 2 123.951 2.898 0.013 0.028 0.300 C3 C7 #14 C11 2 2 4 2 121.461 0.408 0.029 0.009 0.300 C11 C7 #14 C3 4 2 2 2 121.461 0.408 0.012 0.004 0.300 C9 C7 #14 C11 4 2 4 3 114.588 -9.570 0.013 -0.092 0.300 C11 C7 #14 C9 4 2 4 3 114.588 -9.570 0.012 -0.085 0.300 C4 C8 #15 C10 2 2 4 2 123.948 2.895 0.029 0.064 0.300 C10 C8 #15 C4 4 2 2 2 123.948 2.895 0.013 0.028 0.300 C4 C8 #15 C12 2 2 4 2 121.465 0.412 0.029 0.009 0.300 C12 C8 #15 C4 4 2 2 2 121.465 0.412 0.012 0.004 0.300 C10 C8 #15 C12 4 2 4 3 114.587 -9.571 0.013 -0.092 0.300 C12 C8 #15 C10 4 2 4 3 114.587 -9.571 0.012 -0.085 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -1.8173 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C3 #10 65 64 64 2 0.000 0.000 0.040 N1 C1 C3 C2 #9 65 64 2 64 0.000 0.000 0.040 C2 C1 C3 N1 #2 64 64 2 65 0.000 0.000 0.040 N2 C2 C1 C4 #11 65 64 64 2 0.000 0.000 0.040 N2 C2 C4 C1 #8 65 64 2 64 0.000 0.000 0.040 C1 C2 C4 N2 #3 64 64 2 65 0.000 0.000 0.040 C1 C3 C5 C7 #14 64 2 2 2 0.000 0.000 0.020 C1 C3 C7 C5 #12 64 2 2 2 0.000 0.000 0.020 C5 C3 C7 C1 #8 2 2 2 64 0.000 0.000 0.020 C2 C4 C6 C8 #15 64 2 2 2 0.000 0.000 0.020 C2 C4 C8 C6 #13 64 2 2 2 0.000 0.000 0.020 C6 C4 C8 C2 #9 2 2 2 64 0.000 0.000 0.020 C3 C5 C6 H1 #20 2 2 2 5 0.000 0.000 0.013 C3 C5 H1 C6 #13 2 2 5 2 0.000 0.000 0.013 C6 C5 H1 C3 #10 2 2 5 2 0.000 0.000 0.013 C4 C6 C5 H2 #21 2 2 2 5 0.000 0.000 0.013 C4 C6 H2 C5 #12 2 2 5 2 0.000 0.000 0.013 C5 C6 H2 C4 #11 2 2 5 2 0.000 0.000 0.013 C3 C7 C9 C11 #18 2 2 4 4 0.000 0.000 0.020 C3 C7 C11 C9 #16 2 2 4 4 0.000 0.000 0.020 C9 C7 C11 C3 #10 4 2 4 2 0.000 0.000 0.020 C4 C8 C10 C12 #19 2 2 4 4 0.000 0.000 0.020 C4 C8 C12 C10 #17 2 2 4 4 0.000 0.000 0.020 C10 C8 C12 C4 #11 4 2 4 2 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #2 C1 #8 C2 44 65 64 64 0 -0.001 0.000 0.000 7.000 0.000 S1 N1 #2 C1 #8 C3 44 65 64 2 0 180.000 0.000 0.000 7.000 0.000 S1 N2 #3 C2 #9 C1 44 65 64 64 0 0.001 0.000 0.000 7.000 0.000 S1 N2 #3 C2 #9 C4 44 65 64 2 0 180.000 0.000 0.000 7.000 0.000 N1 S1 #1 N2 #3 C2 65 44 65 64 0 -0.001 0.000 0.000 7.000 0.000 N1 C1 #8 C2 #9 N2 65 64 64 65 0 0.000 0.000 0.000 7.000 0.000 N1 C1 #8 C2 #9 C4 65 64 64 2 0 -179.999 0.000 0.000 7.000 0.000 N1 C1 #8 C3 #10 C5 65 64 2 2 1 -179.998 0.000 0.000 1.800 0.000 N1 C1 #8 C3 #10 C7 65 64 2 2 1 -0.001 0.000 0.000 1.800 0.000 N2 S1 #1 N1 #2 C1 65 44 65 64 0 0.001 0.000 0.000 7.000 0.000 N2 C2 #9 C1 #8 C3 65 64 64 2 0 179.999 0.000 0.000 7.000 0.000 N2 C2 #9 C4 #11 C6 65 64 2 2 1 179.999 0.000 0.000 1.800 0.000 N2 C2 #9 C4 #11 C8 65 64 2 2 1 0.000 0.000 0.000 1.800 0.000 C1 C2 #9 C4 #11 C6 64 64 2 2 1 -0.002 0.000 0.000 1.800 0.000 C1 C2 #9 C4 #11 C8 64 64 2 2 1 179.999 0.000 0.000 1.800 0.000 C1 C3 #10 C5 #12 C6 64 2 2 2 1 -0.003 0.000 0.000 1.800 0.000 C1 C3 #10 C5 #12 H1 64 2 2 5 1 -179.997 0.000 0.000 1.800 0.000 C1 C3 #10 C7 #14 C9 64 2 2 4 0 0.000 0.000 0.000 12.000 0.000 C1 C3 #10 C7 #14 C11 64 2 2 4 0 180.000 0.000 0.000 12.000 0.000 C2 C1 #8 C3 #10 C5 64 64 2 2 1 0.002 0.000 0.000 1.800 0.000 C2 C1 #8 C3 #10 C7 64 64 2 2 1 179.999 0.000 0.000 1.800 0.000 C2 C4 #11 C6 #13 C5 64 2 2 2 1 0.001 0.000 0.000 1.800 0.000 C2 C4 #11 C6 #13 H2 64 2 2 5 1 -179.999 0.000 0.000 1.800 0.000 C2 C4 #11 C8 #15 C10 64 2 2 4 0 0.002 0.000 0.000 12.000 0.000 C2 C4 #11 C8 #15 C12 64 2 2 4 0 179.999 0.000 0.000 12.000 0.000 C3 C1 #8 C2 #9 C4 2 64 64 2 0 0.001 0.000 0.000 7.000 0.000 C3 C5 #12 C6 #13 C4 2 2 2 2 0 0.002 0.000 0.000 12.000 0.000 C3 C5 #12 C6 #13 H2 2 2 2 5 0 -179.999 0.000 0.000 12.000 0.000 C4 C6 #13 C5 #12 H1 2 2 2 5 0 179.996 0.000 0.000 12.000 0.000 C5 C3 #10 C7 #14 C9 2 2 2 4 0 179.998 0.000 0.000 12.000 0.000 C5 C3 #10 C7 #14 C11 2 2 2 4 0 -0.003 0.000 0.000 12.000 0.000 C5 C6 #13 C4 #11 C8 2 2 2 2 1 -180.000 0.000 0.094 1.621 0.877 C6 C4 #11 C8 #15 C10 2 2 2 4 0 -179.997 0.000 0.000 12.000 0.000 C6 C4 #11 C8 #15 C12 2 2 2 4 0 -0.001 0.000 0.000 12.000 0.000 C6 C5 #12 C3 #10 C7 2 2 2 2 1 179.999 0.000 0.094 1.621 0.877 C7 C3 #10 C5 #12 H1 2 2 2 5 1 0.005 -0.553 0.317 1.421 -0.870 C8 C4 #11 C6 #13 H2 2 2 2 5 1 0.000 -0.553 0.317 1.421 -0.870 H1 C5 #12 C6 #13 H2 5 2 2 5 0 -0.004 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -1.1060 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -9.245 28.293 58.859 -30.566 -37.538 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #4 S1 #1 4.731 -0.088 0.024 -0.112 -17.079 4.162 0.130 N3 #4 N1 #2 3.228 0.209 0.694 -0.485 28.752 3.890 0.072 N4 #5 S1 #1 4.731 -0.088 0.024 -0.112 -17.079 4.162 0.130 N4 #5 N2 #3 3.228 0.209 0.694 -0.485 28.752 3.890 0.072 N5 #6 N3 #4 4.339 -0.053 0.017 -0.070 23.483 3.890 0.072 N6 #7 N4 #5 4.339 -0.053 0.017 -0.070 23.483 3.890 0.072 C1 #8 N3 #4 3.796 -0.053 0.156 -0.209 -11.678 4.055 0.068 C2 #9 N4 #5 3.796 -0.053 0.156 -0.209 -11.678 4.055 0.068 C3 #10 S1 #1 3.843 -0.024 0.520 -0.544 1.299 4.286 0.134 C3 #10 N2 #3 3.707 -0.035 0.209 -0.244 -1.554 4.055 0.068 C3 #10 N3 #4 3.556 0.026 0.345 -0.320 -1.770 4.055 0.068 C3 #10 N5 #6 3.482 0.075 0.441 -0.366 -1.807 4.055 0.068 C4 #11 S1 #1 3.843 -0.024 0.520 -0.544 1.299 4.286 0.134 C4 #11 N1 #2 3.707 -0.035 0.209 -0.244 -1.554 4.055 0.068 C4 #11 N4 #5 3.556 0.025 0.345 -0.319 -1.770 4.055 0.068 C4 #11 N6 #7 3.482 0.075 0.441 -0.366 -1.807 4.055 0.068 C4 #11 C3 #10 2.989 1.959 3.166 -1.208 0.173 4.193 0.068 C5 #12 S1 #1 4.815 -0.095 0.029 -0.124 -4.519 4.286 0.134 C5 #12 N1 #2 3.744 -0.044 0.185 -0.229 5.017 4.055 0.068 C5 #12 N2 #3 4.176 -0.065 0.047 -0.112 6.006 4.055 0.068 C5 #12 N5 #6 3.568 0.019 0.331 -0.312 7.670 4.055 0.068 C5 #12 C2 #9 2.844 3.327 4.983 -1.656 -3.134 4.193 0.068 C6 #13 S1 #1 4.815 -0.095 0.029 -0.124 -4.519 4.286 0.134 C6 #13 N1 #2 4.176 -0.065 0.047 -0.112 6.006 4.055 0.068 C6 #13 N2 #3 3.744 -0.044 0.185 -0.229 5.017 4.055 0.068 C6 #13 N6 #7 3.568 0.019 0.331 -0.312 7.670 4.055 0.068 C6 #13 C1 #8 2.844 3.328 4.985 -1.656 -3.134 4.193 0.068 C7 #14 S1 #1 4.601 -0.115 0.053 -0.168 4.097 4.286 0.134 C7 #14 N1 #2 2.989 1.320 2.298 -0.977 -5.428 4.055 0.068 C7 #14 C2 #9 3.820 -0.031 0.218 -0.249 2.031 4.193 0.068 C7 #14 C4 #11 4.350 -0.064 0.042 -0.107 0.451 4.193 0.068 C7 #14 C6 #13 3.714 0.007 0.306 -0.299 -1.290 4.193 0.068 C8 #15 S1 #1 4.601 -0.115 0.053 -0.168 4.097 4.286 0.134 C8 #15 N2 #3 2.989 1.320 2.298 -0.977 -5.428 4.055 0.068 C8 #15 C1 #8 3.820 -0.031 0.218 -0.249 2.031 4.193 0.068 C8 #15 C3 #10 4.350 -0.064 0.042 -0.107 0.451 4.193 0.068 C8 #15 C5 #12 3.714 0.007 0.306 -0.299 -1.290 4.193 0.068 C9 #16 S1 #1 4.454 -0.125 0.077 -0.201 16.014 4.268 0.133 C9 #16 N1 #2 2.808 2.558 3.972 -1.414 -29.135 4.032 0.068 C9 #16 N5 #6 3.452 0.085 0.461 -0.376 -19.499 4.032 0.068 C9 #16 C1 #8 2.983 1.901 3.089 -1.188 9.811 4.174 0.068 C9 #16 C2 #9 4.446 -0.060 0.030 -0.090 8.826 4.174 0.068 C9 #16 C5 #12 3.813 -0.034 0.210 -0.245 -4.759 4.174 0.068 C10 #17 S1 #1 4.454 -0.125 0.077 -0.201 16.014 4.268 0.133 C10 #17 N2 #3 2.808 2.558 3.972 -1.414 -29.135 4.032 0.068 C10 #17 N6 #7 3.451 0.085 0.461 -0.376 -19.500 4.032 0.068 C10 #17 C1 #8 4.445 -0.060 0.030 -0.090 8.826 4.174 0.068 C10 #17 C2 #9 2.983 1.902 3.090 -1.188 9.811 4.174 0.068 C10 #17 C6 #13 3.813 -0.034 0.210 -0.245 -4.760 4.174 0.068 C11 #18 N1 #2 4.414 -0.054 0.021 -0.075 -18.651 4.032 0.068 C11 #18 N3 #4 3.409 0.125 0.532 -0.407 -19.741 4.032 0.068 C11 #18 C1 #8 3.802 -0.031 0.217 -0.249 7.724 4.174 0.068 C11 #18 C5 #12 2.868 2.919 4.446 -1.527 -6.301 4.174 0.068 C11 #18 C6 #13 4.212 -0.067 0.060 -0.128 -5.751 4.174 0.068 C12 #19 N2 #3 4.414 -0.054 0.021 -0.075 -18.651 4.032 0.068 C12 #19 N4 #5 3.409 0.125 0.532 -0.407 -19.740 4.032 0.068 C12 #19 C2 #9 3.802 -0.031 0.217 -0.249 7.724 4.174 0.068 C12 #19 C5 #12 4.212 -0.067 0.060 -0.128 -5.751 4.174 0.068 C12 #19 C6 #13 2.868 2.919 4.446 -1.527 -6.301 4.174 0.068 H1 #20 N5 #6 2.898 0.131 0.358 -0.227 -9.413 3.563 0.030 H1 #20 C1 #8 3.474 -0.013 0.074 -0.087 2.574 3.793 0.025 H1 #20 C2 #9 3.933 -0.023 0.015 -0.039 3.036 3.793 0.025 H1 #20 C4 #11 3.451 -0.011 0.080 -0.091 0.491 3.793 0.025 H1 #20 C7 #14 2.723 0.655 1.073 -0.418 1.751 3.793 0.025 H1 #20 C11 #18 2.534 1.326 1.968 -0.642 9.487 3.763 0.025 H2 #21 N6 #7 2.898 0.131 0.358 -0.227 -9.413 3.563 0.030 H2 #21 C1 #8 3.933 -0.023 0.015 -0.039 3.036 3.793 0.025 H2 #21 C2 #9 3.474 -0.013 0.074 -0.087 2.574 3.793 0.025 H2 #21 C3 #10 3.451 -0.011 0.080 -0.091 0.491 3.793 0.025 H2 #21 C8 #15 2.723 0.655 1.073 -0.418 1.751 3.793 0.025 H2 #21 C12 #19 2.534 1.326 1.968 -0.642 9.487 3.763 0.025 H2 #21 H1 #20 2.326 0.181 0.391 -0.210 2.358 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,4,6-TRICHLORO-8-(2,3-O-ISOPROPYLIDENE-BETA-D-RIBOFURANOSY 981051418 New Structure Name/Conformational Index: KANZOO RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 2 SUBRINGS PI PAIR ON O OR S 25 SUBRING 1 has 2 PI electrons PI PAIR ON O OR S 24 PI PAIR ON O OR S 23 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL N1 #4 NPYD C1 #5 CB N2 #6 NPYD C2 #7 CB N3 #8 NPYD C3 #9 CB N4 #10 NPYD C4 #11 CB C5 #12 CB C6 #13 CB N5 #14 NC=N C7 #15 CR C8 #16 CR C9 #17 CR C10 #18 CR C11 #19 CR C12 #20 CR C13 #21 CR C14 #22 CR O1 #23 OR O2 #24 OR O3 #25 OR O4 #26 OR H1 #27 HNCN H2 #28 HC H3 #29 HC H4 #30 HC H5 #31 HC H6 #32 HC H7 #33 HC H8 #34 HC H9 #35 HC H10 #36 HC H11 #37 HC H12 #38 HC H13 #39 HC H14 #40 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 N1 #4 38 C1 #5 37 N2 #6 38 C2 #7 37 N3 #8 38 C3 #9 37 N4 #10 38 C4 #11 37 C5 #12 37 C6 #13 37 N5 #14 40 C7 #15 1 C8 #16 1 C9 #17 1 C10 #18 1 C11 #19 1 C12 #20 1 C13 #21 1 C14 #22 1 O1 #23 6 O2 #24 6 O3 #25 6 O4 #26 6 H1 #27 28 H2 #28 5 H3 #29 5 H4 #30 5 H5 #31 5 H6 #32 5 H7 #33 5 H8 #34 5 H9 #35 5 H10 #36 5 H11 #37 5 H12 #38 5 H13 #39 5 H14 #40 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 N1 #4 0.000 C1 #5 0.000 N2 #6 0.000 C2 #7 0.000 N3 #8 0.000 C3 #9 0.000 N4 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 N5 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 C13 #21 0.000 C14 #22 0.000 O1 #23 0.000 O2 #24 0.000 O3 #25 0.000 O4 #26 0.000 H1 #27 0.000 H2 #28 0.000 H3 #29 0.000 H4 #30 0.000 H5 #31 0.000 H6 #32 0.000 H7 #33 0.000 H8 #34 0.000 H9 #35 0.000 H10 #36 0.000 H11 #37 0.000 H12 #38 0.000 H13 #39 0.000 H14 #40 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.177 CL2 #2 -0.177 CL3 #3 -0.177 N1 #4 -0.620 C1 #5 0.797 N2 #6 -0.620 C2 #7 0.487 N3 #8 -0.620 C3 #9 0.797 N4 #10 -0.620 C4 #11 0.410 C5 #12 0.310 C6 #13 0.310 N5 #14 -0.869 C7 #15 0.649 C8 #16 0.280 C9 #17 0.280 C10 #18 0.280 C11 #19 0.280 C12 #20 0.560 C13 #21 0.000 C14 #22 0.000 O1 #23 -0.560 O2 #24 -0.560 O3 #25 -0.560 O4 #26 -0.680 H1 #27 0.400 H2 #28 0.000 H3 #29 0.000 H4 #30 0.000 H5 #31 0.000 H6 #32 0.000 H7 #33 0.000 H8 #34 0.000 H9 #35 0.000 H10 #36 0.000 H11 #37 0.000 H12 #38 0.000 H13 #39 0.000 H14 #40 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 15.28042 Bond Stretching 2.89534 Angle Bending 10.17140 Out-of-Plane Bending -0.97476 Stretch-Bend 0.75638 Bond Torsion Rotatable Bonds 9.42596 Ring Bonds 19.89242 Total Torsion 29.31837 Nonbonded vdW Repulsion 86.39357 vdW Attraction -51.06310 Net vdW 35.33047 Electrostatic -62.21679 RMS gradient = 3.63E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #5 12 37 0 1.703 1.721 -0.018 0.081 3.378 CL2 #2 C2 #7 12 37 0 1.728 1.721 0.007 0.012 3.378 CL3 #3 C3 #9 12 37 0 1.703 1.721 -0.018 0.077 3.378 N1 #4 C1 #5 38 37 0 1.333 1.333 0.000 0.000 5.737 N1 #4 C5 #12 38 37 0 1.357 1.333 0.024 0.231 5.737 C1 #5 N2 #6 37 38 0 1.325 1.333 -0.008 0.029 5.737 N2 #6 C2 #7 38 37 0 1.348 1.333 0.015 0.095 5.737 C2 #7 C6 #13 37 37 0 1.391 1.374 0.017 0.109 5.573 N3 #8 C3 #9 38 37 0 1.332 1.333 -0.001 0.000 5.737 N3 #8 C6 #13 38 37 0 1.355 1.333 0.022 0.188 5.737 C3 #9 N4 #10 37 38 0 1.329 1.333 -0.004 0.006 5.737 N4 #10 C4 #11 38 37 0 1.347 1.333 0.014 0.081 5.737 C4 #11 C5 #12 37 37 0 1.403 1.374 0.029 0.314 5.573 C4 #11 N5 #14 37 40 0 1.415 1.398 0.017 0.119 6.168 C5 #12 C6 #13 37 37 0 1.390 1.374 0.016 0.095 5.573 N5 #14 C7 #15 40 1 0 1.456 1.446 0.010 0.037 4.922 N5 #14 H1 #27 40 28 0 1.025 1.018 0.007 0.026 6.576 C7 #15 C8 #16 1 1 0 1.543 1.508 0.035 0.351 4.258 C7 #15 O3 #25 1 6 0 1.438 1.418 0.020 0.135 5.047 C7 #15 H2 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #16 C9 #17 1 1 0 1.498 1.508 -0.010 0.029 4.258 C8 #16 O1 #23 1 6 0 1.431 1.418 0.013 0.060 5.047 C8 #16 H3 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #17 C10 #18 1 1 0 1.516 1.508 0.008 0.019 4.258 C9 #17 O2 #24 1 6 0 1.434 1.418 0.016 0.096 5.047 C9 #17 H4 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #18 C11 #19 1 1 0 1.534 1.508 0.026 0.199 4.258 C10 #18 O3 #25 1 6 0 1.442 1.418 0.024 0.197 5.047 C10 #18 H5 #31 1 5 0 1.095 1.093 0.002 0.002 4.766 C11 #19 O4 #26 1 6 0 1.427 1.418 0.009 0.032 5.047 C11 #19 H6 #32 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #19 H7 #33 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #20 C13 #21 1 1 0 1.522 1.508 0.014 0.061 4.258 C12 #20 C14 #22 1 1 0 1.525 1.508 0.017 0.086 4.258 C12 #20 O1 #23 1 6 0 1.430 1.418 0.012 0.049 5.047 C12 #20 O2 #24 1 6 0 1.430 1.418 0.012 0.052 5.047 C13 #21 H8 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #21 H9 #35 1 5 0 1.095 1.093 0.002 0.002 4.766 C13 #21 H10 #36 1 5 0 1.096 1.093 0.003 0.002 4.766 C14 #22 H11 #37 1 5 0 1.095 1.093 0.002 0.002 4.766 C14 #22 H12 #38 1 5 0 1.096 1.093 0.003 0.003 4.766 C14 #22 H13 #39 1 5 0 1.095 1.093 0.002 0.001 4.766 O4 #26 H14 #40 6 21 0 0.976 0.972 0.004 0.008 7.794 TOTAL BOND STRAIN ENERGY = 2.8953 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #4 C5 37 38 37 0 116.730 115.406 1.324 0.041 1.085 CL1 C1 #5 N1 12 37 38 0 116.532 113.859 2.673 0.173 1.126 CL1 C1 #5 N2 12 37 38 0 117.024 113.859 3.165 0.242 1.126 N1 C1 #5 N2 38 37 38 0 126.429 128.938 -2.509 0.102 0.725 C1 N2 #6 C2 37 38 37 0 113.933 115.406 -1.473 0.052 1.085 CL2 C2 #7 N2 12 37 38 0 112.013 113.859 -1.846 0.085 1.126 CL2 C2 #7 C6 12 37 37 0 120.763 118.495 2.268 0.105 0.950 N2 C2 #7 C6 38 37 37 0 127.223 126.139 1.084 0.015 0.596 C3 N3 #8 C6 37 38 37 0 115.982 115.406 0.576 0.008 1.085 CL3 C3 #9 N3 12 37 38 0 116.673 113.859 2.814 0.192 1.126 CL3 C3 #9 N4 12 37 38 0 116.858 113.859 2.999 0.217 1.126 N3 C3 #9 N4 38 37 38 0 126.468 128.938 -2.470 0.099 0.725 C3 N4 #10 C4 37 38 37 0 116.248 115.406 0.842 0.017 1.085 N4 C4 #11 C5 38 37 37 0 123.406 126.139 -2.733 0.099 0.596 N4 C4 #11 N5 38 37 40 0 118.732 123.755 -5.023 0.586 1.024 C5 C4 #11 N5 37 37 40 0 117.620 121.633 -4.013 0.379 1.045 N1 C5 #12 C4 38 37 37 0 121.962 126.139 -4.177 0.235 0.596 N1 C5 #12 C6 38 37 37 0 123.750 126.139 -2.389 0.076 0.596 C4 C5 #12 C6 37 37 37 0 114.278 119.977 -5.699 0.495 0.669 C2 C6 #13 N3 37 37 38 0 124.472 126.139 -1.667 0.037 0.596 C2 C6 #13 C5 37 37 37 0 111.927 119.977 -8.050 1.004 0.669 N3 C6 #13 C5 38 37 37 0 123.600 126.139 -2.539 0.086 0.596 C4 N5 #14 C7 37 40 1 0 115.247 107.349 7.898 1.079 0.835 C4 N5 #14 H1 37 40 28 0 108.785 110.288 -1.503 0.033 0.662 C7 N5 #14 H1 1 40 28 0 108.371 112.374 -4.003 0.249 0.689 N5 C7 #15 C8 40 1 1 0 109.976 108.678 1.298 0.041 1.130 N5 C7 #15 O3 40 1 6 0 107.700 110.779 -3.079 0.291 1.371 N5 C7 #15 H2 40 1 5 0 111.901 109.870 2.031 0.064 0.719 C8 C7 #15 O3 1 1 6 0 108.070 108.133 -0.063 0.000 0.992 C8 C7 #15 H2 1 1 5 0 110.079 110.549 -0.470 0.003 0.636 O3 C7 #15 H2 6 1 5 0 109.004 108.577 0.427 0.003 0.781 C7 C8 #16 C9 1 1 1 0 103.840 109.608 -5.768 0.646 0.851 C7 C8 #16 O1 1 1 6 0 113.725 108.133 5.592 0.653 0.992 C7 C8 #16 H3 1 1 5 0 111.957 110.549 1.408 0.027 0.636 C9 C8 #16 O1 1 1 6 0 105.846 108.133 -2.287 0.116 0.992 C9 C8 #16 H3 1 1 5 0 112.957 110.549 2.408 0.079 0.636 O1 C8 #16 H3 6 1 5 0 108.391 108.577 -0.186 0.001 0.781 C8 C9 #17 C10 1 1 1 0 104.922 109.608 -4.686 0.423 0.851 C8 C9 #17 O2 1 1 6 0 104.336 108.133 -3.797 0.322 0.992 C8 C9 #17 H4 1 1 5 0 114.477 110.549 3.928 0.209 0.636 C10 C9 #17 O2 1 1 6 0 110.325 108.133 2.192 0.103 0.992 C10 C9 #17 H4 1 1 5 0 114.285 110.549 3.736 0.190 0.636 O2 C9 #17 H4 6 1 5 0 108.033 108.577 -0.544 0.005 0.781 C9 C10 #18 C11 1 1 1 0 113.788 109.608 4.180 0.316 0.851 C9 C10 #18 O3 1 1 6 0 105.980 108.133 -2.153 0.102 0.992 C9 C10 #18 H5 1 1 5 0 111.588 110.549 1.039 0.015 0.636 C11 C10 #18 O3 1 1 6 0 108.958 108.133 0.825 0.015 0.992 C11 C10 #18 H5 1 1 5 0 109.104 110.549 -1.445 0.029 0.636 O3 C10 #18 H5 6 1 5 0 107.147 108.577 -1.430 0.035 0.781 C10 C11 #19 O4 1 1 6 0 111.617 108.133 3.484 0.258 0.992 C10 C11 #19 H6 1 1 5 0 110.386 110.549 -0.163 0.000 0.636 C10 C11 #19 H7 1 1 5 0 109.933 110.549 -0.616 0.005 0.636 O4 C11 #19 H6 6 1 5 0 108.185 108.577 -0.392 0.003 0.781 O4 C11 #19 H7 6 1 5 0 107.407 108.577 -1.170 0.024 0.781 H6 C11 #19 H7 5 1 5 0 109.228 108.836 0.392 0.002 0.516 C13 C12 #20 C14 1 1 1 0 111.050 109.608 1.442 0.038 0.851 C13 C12 #20 O1 1 1 6 0 109.454 108.133 1.321 0.038 0.992 C13 C12 #20 O2 1 1 6 0 108.843 108.133 0.710 0.011 0.992 C14 C12 #20 O1 1 1 6 0 108.470 108.133 0.337 0.002 0.992 C14 C12 #20 O2 1 1 6 0 109.114 108.133 0.981 0.021 0.992 O1 C12 #20 O2 6 1 6 0 109.899 111.368 -1.469 0.055 1.156 C12 C13 #21 H8 1 1 5 0 111.336 110.549 0.787 0.009 0.636 C12 C13 #21 H9 1 1 5 0 111.305 110.549 0.756 0.008 0.636 C12 C13 #21 H10 1 1 5 0 110.601 110.549 0.052 0.000 0.636 H8 C13 #21 H9 5 1 5 0 109.225 108.836 0.389 0.002 0.516 H8 C13 #21 H10 5 1 5 0 107.184 108.836 -1.652 0.031 0.516 H9 C13 #21 H10 5 1 5 0 107.009 108.836 -1.827 0.038 0.516 C12 C14 #22 H11 1 1 5 0 111.278 110.549 0.729 0.007 0.636 C12 C14 #22 H12 1 1 5 0 110.641 110.549 0.092 0.000 0.636 C12 C14 #22 H13 1 1 5 0 111.291 110.549 0.742 0.008 0.636 H11 C14 #22 H12 5 1 5 0 107.076 108.836 -1.760 0.035 0.516 H11 C14 #22 H13 5 1 5 0 109.220 108.836 0.384 0.002 0.516 H12 C14 #22 H13 5 1 5 0 107.157 108.836 -1.679 0.032 0.516 C8 O1 #23 C12 1 6 1 0 106.227 106.926 -0.699 0.013 1.197 C9 O2 #24 C12 1 6 1 0 105.548 106.926 -1.378 0.050 1.197 C7 O3 #25 C10 1 6 1 0 108.698 106.926 1.772 0.081 1.197 C11 O4 #26 H14 1 6 21 0 106.840 106.503 0.337 0.002 0.793 TOTAL ANGLE STRAIN ENERGY = 10.1714 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #4 C5 37 38 37 0 116.730 1.324 0.000 0.000 -0.342 C5 N1 #4 C1 37 38 37 0 116.730 1.324 0.024 -0.028 -0.342 CL1 C1 #5 N1 12 37 38 0 116.532 2.673 -0.018 -0.060 0.500 N1 C1 #5 CL1 38 37 12 0 116.532 2.673 0.000 0.000 0.300 CL1 C1 #5 N2 12 37 38 0 117.024 3.165 -0.018 -0.071 0.500 N2 C1 #5 CL1 38 37 12 0 117.024 3.165 -0.008 -0.020 0.300 N1 C1 #5 N2 38 37 38 0 126.429 -2.509 0.000 0.000 -0.516 N2 C1 #5 N1 38 37 38 0 126.429 -2.509 -0.008 -0.027 -0.516 C1 N2 #6 C2 37 38 37 0 113.933 -1.473 -0.008 -0.011 -0.342 C2 N2 #6 C1 37 38 37 0 113.933 -1.473 0.015 0.020 -0.342 CL2 C2 #7 N2 12 37 38 0 112.013 -1.846 0.007 -0.017 0.500 N2 C2 #7 CL2 38 37 12 0 112.013 -1.846 0.015 -0.021 0.300 CL2 C2 #7 C6 12 37 37 0 120.763 2.268 0.007 0.021 0.500 C6 C2 #7 CL2 37 37 12 0 120.763 2.268 0.017 0.029 0.300 N2 C2 #7 C6 38 37 37 0 127.223 1.084 0.015 -0.020 -0.466 C6 C2 #7 N2 37 37 38 0 127.223 1.084 0.017 -0.019 -0.424 C3 N3 #8 C6 37 38 37 0 115.982 0.576 -0.001 0.000 -0.342 C6 N3 #8 C3 37 38 37 0 115.982 0.576 0.022 -0.011 -0.342 CL3 C3 #9 N3 12 37 38 0 116.673 2.814 -0.018 -0.062 0.500 N3 C3 #9 CL3 38 37 12 0 116.673 2.814 -0.001 -0.002 0.300 CL3 C3 #9 N4 12 37 38 0 116.858 2.999 -0.018 -0.066 0.500 N4 C3 #9 CL3 38 37 12 0 116.858 2.999 -0.004 -0.008 0.300 N3 C3 #9 N4 38 37 38 0 126.468 -2.470 -0.001 -0.003 -0.516 N4 C3 #9 N3 38 37 38 0 126.468 -2.470 -0.004 -0.012 -0.516 C3 N4 #10 C4 37 38 37 0 116.248 0.842 -0.004 0.003 -0.342 C4 N4 #10 C3 37 38 37 0 116.248 0.842 0.014 -0.010 -0.342 N4 C4 #11 C5 38 37 37 0 123.406 -2.733 0.014 0.045 -0.466 C5 C4 #11 N4 37 37 38 0 123.406 -2.733 0.029 0.084 -0.424 N4 C4 #11 N5 38 37 40 0 118.732 -5.023 0.014 -0.054 0.300 N5 C4 #11 N4 40 37 38 0 118.732 -5.023 0.017 -0.063 0.300 C5 C4 #11 N5 37 37 40 0 117.620 -4.013 0.029 -0.125 0.429 N5 C4 #11 C5 40 37 37 0 117.620 -4.013 0.017 -0.151 0.901 N1 C5 #12 C4 38 37 37 0 121.962 -4.177 0.024 0.118 -0.466 C4 C5 #12 N1 37 37 38 0 121.962 -4.177 0.029 0.128 -0.424 N1 C5 #12 C6 38 37 37 0 123.750 -2.389 0.024 0.068 -0.466 C6 C5 #12 N1 37 37 38 0 123.750 -2.389 0.016 0.040 -0.424 C4 C5 #12 C6 37 37 37 0 114.278 -5.699 0.029 0.169 -0.411 C6 C5 #12 C4 37 37 37 0 114.278 -5.699 0.016 0.092 -0.411 C2 C6 #13 N3 37 37 38 0 124.472 -1.667 0.017 0.030 -0.424 N3 C6 #13 C2 38 37 37 0 124.472 -1.667 0.022 0.043 -0.466 C2 C6 #13 C5 37 37 37 0 111.927 -8.050 0.017 0.140 -0.411 C5 C6 #13 C2 37 37 37 0 111.927 -8.050 0.016 0.130 -0.411 N3 C6 #13 C5 38 37 37 0 123.600 -2.539 0.022 0.065 -0.466 C5 C6 #13 N3 37 37 38 0 123.600 -2.539 0.016 0.042 -0.424 C4 N5 #14 C7 37 40 1 0 115.247 7.898 0.017 0.195 0.590 C7 N5 #14 C4 1 40 37 0 115.247 7.898 0.010 0.031 0.153 C4 N5 #14 H1 37 40 28 0 108.785 -1.503 0.017 -0.027 0.423 H1 N5 #14 C4 28 40 37 0 108.785 -1.503 0.007 -0.005 0.186 C7 N5 #14 H1 1 40 28 0 108.371 -4.003 0.010 -0.025 0.238 H1 N5 #14 C7 28 40 1 0 108.371 -4.003 0.007 -0.007 0.091 N5 C7 #15 C8 40 1 1 0 109.976 1.298 0.010 0.010 0.300 C8 C7 #15 N5 1 1 40 0 109.976 1.298 0.035 0.034 0.300 N5 C7 #15 O3 40 1 6 0 107.700 -3.079 0.010 -0.024 0.300 O3 C7 #15 N5 6 1 40 0 107.700 -3.079 0.020 -0.046 0.300 N5 C7 #15 H2 40 1 5 0 111.901 2.031 0.010 0.018 0.335 H2 C7 #15 N5 5 1 40 0 111.901 2.031 0.003 0.000 0.023 C8 C7 #15 O3 1 1 6 0 108.070 -0.063 0.035 -0.001 0.173 O3 C7 #15 C8 6 1 1 0 108.070 -0.063 0.020 -0.001 0.417 C8 C7 #15 H2 1 1 5 0 110.079 -0.470 0.035 -0.009 0.227 H2 C7 #15 C8 5 1 1 0 110.079 -0.470 0.003 0.000 0.070 O3 C7 #15 H2 6 1 5 0 109.004 0.427 0.020 0.009 0.436 H2 C7 #15 O3 5 1 6 0 109.004 0.427 0.003 0.000 0.013 C7 C8 #16 C9 1 1 1 0 103.840 -5.768 0.035 -0.105 0.206 C9 C8 #16 C7 1 1 1 0 103.840 -5.768 -0.010 0.029 0.206 C7 C8 #16 O1 1 1 6 0 113.725 5.592 0.035 0.085 0.173 O1 C8 #16 C7 6 1 1 0 113.725 5.592 0.013 0.077 0.417 C7 C8 #16 H3 1 1 5 0 111.957 1.408 0.035 0.028 0.227 H3 C8 #16 C7 5 1 1 0 111.957 1.408 0.002 0.000 0.070 C9 C8 #16 O1 1 1 6 0 105.846 -2.287 -0.010 0.010 0.173 O1 C8 #16 C9 6 1 1 0 105.846 -2.287 0.013 -0.031 0.417 C9 C8 #16 H3 1 1 5 0 112.957 2.408 -0.010 -0.013 0.227 H3 C8 #16 C9 5 1 1 0 112.957 2.408 0.002 0.001 0.070 O1 C8 #16 H3 6 1 5 0 108.391 -0.186 0.013 -0.003 0.436 H3 C8 #16 O1 5 1 6 0 108.391 -0.186 0.002 0.000 0.013 C8 C9 #17 C10 1 1 1 0 104.922 -4.686 -0.010 0.024 0.206 C10 C9 #17 C8 1 1 1 0 104.922 -4.686 0.008 -0.019 0.206 C8 C9 #17 O2 1 1 6 0 104.336 -3.797 -0.010 0.016 0.173 O2 C9 #17 C8 6 1 1 0 104.336 -3.797 0.016 -0.066 0.417 C8 C9 #17 H4 1 1 5 0 114.477 3.928 -0.010 -0.022 0.227 H4 C9 #17 C8 5 1 1 0 114.477 3.928 0.001 0.001 0.070 C10 C9 #17 O2 1 1 6 0 110.325 2.192 0.008 0.008 0.173 O2 C9 #17 C10 6 1 1 0 110.325 2.192 0.016 0.038 0.417 C10 C9 #17 H4 1 1 5 0 114.285 3.736 0.008 0.017 0.227 H4 C9 #17 C10 5 1 1 0 114.285 3.736 0.001 0.001 0.070 O2 C9 #17 H4 6 1 5 0 108.033 -0.544 0.016 -0.010 0.436 H4 C9 #17 O2 5 1 6 0 108.033 -0.544 0.001 0.000 0.013 C9 C10 #18 C11 1 1 1 0 113.788 4.180 0.008 0.017 0.206 C11 C10 #18 C9 1 1 1 0 113.788 4.180 0.026 0.057 0.206 C9 C10 #18 O3 1 1 6 0 105.980 -2.153 0.008 -0.007 0.173 O3 C10 #18 C9 6 1 1 0 105.980 -2.153 0.024 -0.054 0.417 C9 C10 #18 H5 1 1 5 0 111.588 1.039 0.008 0.005 0.227 H5 C10 #18 C9 5 1 1 0 111.588 1.039 0.002 0.000 0.070 C11 C10 #18 O3 1 1 6 0 108.958 0.825 0.026 0.009 0.173 O3 C10 #18 C11 6 1 1 0 108.958 0.825 0.024 0.021 0.417 C11 C10 #18 H5 1 1 5 0 109.104 -1.445 0.026 -0.022 0.227 H5 C10 #18 C11 5 1 1 0 109.104 -1.445 0.002 -0.001 0.070 O3 C10 #18 H5 6 1 5 0 107.147 -1.430 0.024 -0.037 0.436 H5 C10 #18 O3 5 1 6 0 107.147 -1.430 0.002 0.000 0.013 C10 C11 #19 O4 1 1 6 0 111.617 3.484 0.026 0.040 0.173 O4 C11 #19 C10 6 1 1 0 111.617 3.484 0.009 0.034 0.417 C10 C11 #19 H6 1 1 5 0 110.386 -0.163 0.026 -0.002 0.227 H6 C11 #19 C10 5 1 1 0 110.386 -0.163 0.001 0.000 0.070 C10 C11 #19 H7 1 1 5 0 109.933 -0.616 0.026 -0.009 0.227 H7 C11 #19 C10 5 1 1 0 109.933 -0.616 0.002 0.000 0.070 O4 C11 #19 H6 6 1 5 0 108.185 -0.392 0.009 -0.004 0.436 H6 C11 #19 O4 5 1 6 0 108.185 -0.392 0.001 0.000 0.013 O4 C11 #19 H7 6 1 5 0 107.407 -1.170 0.009 -0.012 0.436 H7 C11 #19 O4 5 1 6 0 107.407 -1.170 0.002 0.000 0.013 H6 C11 #19 H7 5 1 5 0 109.228 0.392 0.001 0.000 0.115 H7 C11 #19 H6 5 1 5 0 109.228 0.392 0.002 0.000 0.115 C13 C12 #20 C14 1 1 1 0 111.050 1.442 0.014 0.011 0.206 C14 C12 #20 C13 1 1 1 0 111.050 1.442 0.017 0.013 0.206 C13 C12 #20 O1 1 1 6 0 109.454 1.321 0.014 0.008 0.173 O1 C12 #20 C13 6 1 1 0 109.454 1.321 0.012 0.016 0.417 C13 C12 #20 O2 1 1 6 0 108.843 0.710 0.014 0.004 0.173 O2 C12 #20 C13 6 1 1 0 108.843 0.710 0.012 0.009 0.417 C14 C12 #20 O1 1 1 6 0 108.470 0.337 0.017 0.002 0.173 O1 C12 #20 C14 6 1 1 0 108.470 0.337 0.012 0.004 0.417 C14 C12 #20 O2 1 1 6 0 109.114 0.981 0.017 0.007 0.173 O2 C12 #20 C14 6 1 1 0 109.114 0.981 0.012 0.012 0.417 O1 C12 #20 O2 6 1 6 0 109.899 -1.469 0.012 -0.014 0.320 O2 C12 #20 O1 6 1 6 0 109.899 -1.469 0.012 -0.014 0.320 C12 C13 #21 H8 1 1 5 0 111.336 0.787 0.014 0.006 0.227 H8 C13 #21 C12 5 1 1 0 111.336 0.787 0.002 0.000 0.070 C12 C13 #21 H9 1 1 5 0 111.305 0.756 0.014 0.006 0.227 H9 C13 #21 C12 5 1 1 0 111.305 0.756 0.002 0.000 0.070 C12 C13 #21 H10 1 1 5 0 110.601 0.052 0.014 0.000 0.227 H10 C13 #21 C12 5 1 1 0 110.601 0.052 0.003 0.000 0.070 H8 C13 #21 H9 5 1 5 0 109.225 0.389 0.002 0.000 0.115 H9 C13 #21 H8 5 1 5 0 109.225 0.389 0.002 0.000 0.115 H8 C13 #21 H10 5 1 5 0 107.184 -1.652 0.002 -0.001 0.115 H10 C13 #21 H8 5 1 5 0 107.184 -1.652 0.003 -0.001 0.115 H9 C13 #21 H10 5 1 5 0 107.009 -1.827 0.002 -0.001 0.115 H10 C13 #21 H9 5 1 5 0 107.009 -1.827 0.003 -0.001 0.115 C12 C14 #22 H11 1 1 5 0 111.278 0.729 0.017 0.007 0.227 H11 C14 #22 C12 5 1 1 0 111.278 0.729 0.002 0.000 0.070 C12 C14 #22 H12 1 1 5 0 110.641 0.092 0.017 0.001 0.227 H12 C14 #22 C12 5 1 1 0 110.641 0.092 0.003 0.000 0.070 C12 C14 #22 H13 1 1 5 0 111.291 0.742 0.017 0.007 0.227 H13 C14 #22 C12 5 1 1 0 111.291 0.742 0.002 0.000 0.070 H11 C14 #22 H12 5 1 5 0 107.076 -1.760 0.002 -0.001 0.115 H12 C14 #22 H11 5 1 5 0 107.076 -1.760 0.003 -0.002 0.115 H11 C14 #22 H13 5 1 5 0 109.220 0.384 0.002 0.000 0.115 H13 C14 #22 H11 5 1 5 0 109.220 0.384 0.002 0.000 0.115 H12 C14 #22 H13 5 1 5 0 107.157 -1.679 0.003 -0.001 0.115 H13 C14 #22 H12 5 1 5 0 107.157 -1.679 0.002 -0.001 0.115 C8 O1 #23 C12 1 6 1 0 106.227 -0.699 0.013 -0.007 0.309 C12 O1 #23 C8 1 6 1 0 106.227 -0.699 0.012 -0.006 0.309 C9 O2 #24 C12 1 6 1 0 105.548 -1.378 0.016 -0.018 0.309 C12 O2 #24 C9 1 6 1 0 105.548 -1.378 0.012 -0.013 0.309 C7 O3 #25 C10 1 6 1 0 108.698 1.772 0.020 0.027 0.309 C10 O3 #25 C7 1 6 1 0 108.698 1.772 0.024 0.033 0.309 C11 O4 #26 H14 1 6 21 0 106.840 0.337 0.009 0.002 0.256 H14 O4 #26 C11 21 6 1 0 106.840 0.337 0.004 0.000 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7564 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- CL1 C1 N1 N2 #6 12 37 38 38 -1.167 0.001 0.035 CL1 C1 N2 N1 #4 12 37 38 38 1.172 0.001 0.035 N1 C1 N2 CL1 #1 38 37 38 12 -1.297 0.001 0.035 CL2 C2 N2 C6 #13 12 37 38 37 -0.224 0.000 0.035 CL2 C2 C6 N2 #6 12 37 37 38 0.242 0.000 0.035 N2 C2 C6 CL2 #2 38 37 37 12 -0.261 0.000 0.035 CL3 C3 N3 N4 #10 12 37 38 38 0.282 0.000 0.035 CL3 C3 N4 N3 #8 12 37 38 38 -0.282 0.000 0.035 N3 C3 N4 CL3 #3 38 37 38 12 0.313 0.000 0.035 N4 C4 C5 N5 #14 38 37 37 40 5.074 0.020 0.035 N4 C4 N5 C5 #12 38 37 40 37 -4.830 0.018 0.035 C5 C4 N5 N4 #10 37 37 40 38 4.780 0.018 0.035 N1 C5 C4 C6 #13 38 37 37 37 -1.026 0.001 0.035 N1 C5 C6 C4 #11 38 37 37 37 1.047 0.001 0.035 C4 C5 C6 N1 #4 37 37 37 38 -0.955 0.001 0.035 C2 C6 N3 C5 #12 37 37 38 37 0.151 0.000 0.035 C2 C6 C5 N3 #8 37 37 37 38 -0.135 0.000 0.035 N3 C6 C5 C2 #7 38 37 37 37 0.150 0.000 0.035 C4 N5 C7 H1 #27 37 40 1 28 53.488 -0.376 -0.006 C4 N5 H1 C7 #15 37 40 28 1 -50.162 -0.331 -0.006 C7 N5 H1 C4 #11 1 40 28 37 49.996 -0.329 -0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9748 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #5 N1 #4 C5 12 37 38 37 0 179.398 0.001 0.000 7.000 0.000 CL1 C1 #5 N2 #6 C2 12 37 38 37 0 -178.934 0.002 0.000 7.000 0.000 CL2 C2 #7 N2 #6 C1 12 37 38 37 0 179.817 0.000 0.000 7.000 0.000 CL2 C2 #7 C6 #13 N3 12 37 37 38 0 -0.141 0.000 0.000 7.000 0.000 CL2 C2 #7 C6 #13 C5 12 37 37 37 0 -179.978 0.000 0.000 7.000 0.000 CL3 C3 #9 N3 #8 C6 12 37 38 37 0 -179.706 0.000 0.000 7.000 0.000 CL3 C3 #9 N4 #10 C4 12 37 38 37 0 -179.339 0.001 0.000 7.000 0.000 N1 C1 #5 N2 #6 C2 38 37 38 37 0 -0.391 0.000 0.000 7.000 0.000 N1 C5 #12 C4 #11 N4 38 37 37 38 0 -179.865 0.000 0.000 7.000 0.000 N1 C5 #12 C4 #11 N5 38 37 37 40 0 -5.594 0.067 0.000 7.000 0.000 N1 C5 #12 C6 #13 C2 38 37 37 37 0 0.765 0.001 0.000 7.000 0.000 N1 C5 #12 C6 #13 N3 38 37 37 38 0 -179.073 0.002 0.000 7.000 0.000 C1 N1 #4 C5 #12 C4 37 38 37 37 0 -179.810 0.000 0.000 7.000 0.000 C1 N1 #4 C5 #12 C6 37 38 37 37 0 -1.043 0.002 0.000 7.000 0.000 C1 N2 #6 C2 #7 C6 37 38 37 37 0 0.099 0.000 0.000 7.000 0.000 N2 C1 #5 N1 #4 C5 38 37 38 37 0 0.848 0.002 0.000 7.000 0.000 N2 C2 #7 C6 #13 N3 38 37 37 38 0 179.555 0.000 0.000 7.000 0.000 N2 C2 #7 C6 #13 C5 38 37 37 37 0 -0.281 0.000 0.000 7.000 0.000 C2 C6 #13 N3 #8 C3 37 37 38 37 0 179.836 0.000 0.000 7.000 0.000 C2 C6 #13 C5 #12 C4 37 37 37 37 0 179.617 0.000 0.000 7.000 0.000 N3 C3 #9 N4 #10 C4 38 37 38 37 0 1.012 0.002 0.000 7.000 0.000 N3 C6 #13 C5 #12 C4 38 37 37 37 0 -0.221 0.000 0.000 7.000 0.000 C3 N3 #8 C6 #13 C5 37 38 37 37 0 -0.346 0.000 0.000 7.000 0.000 C3 N4 #10 C4 #11 C5 37 38 37 37 0 -1.632 0.006 0.000 7.000 0.000 C3 N4 #10 C4 #11 N5 37 38 37 40 0 -175.843 0.037 0.000 7.000 0.000 N4 C3 #9 N3 #8 C6 38 37 38 37 0 -0.056 0.000 0.000 7.000 0.000 N4 C4 #11 C5 #12 C6 38 37 37 37 0 1.260 0.003 0.000 7.000 0.000 N4 C4 #11 N5 #14 C7 38 37 40 1 0 -32.577 1.160 0.000 4.000 0.000 N4 C4 #11 N5 #14 H1 38 37 40 28 0 -154.478 0.743 0.000 4.000 0.000 C4 N5 #14 C7 #15 C8 37 40 1 1 0 170.734 0.014 0.000 0.000 0.250 C4 N5 #14 C7 #15 O3 37 40 1 6 0 -71.720 0.023 0.000 0.000 0.250 C4 N5 #14 C7 #15 H2 37 40 1 5 0 48.061 0.031 0.000 0.000 0.329 C5 C4 #11 N5 #14 C7 37 37 40 1 0 152.876 1.059 0.000 4.336 0.370 C5 C4 #11 N5 #14 H1 37 37 40 28 0 30.975 2.952 0.715 2.628 3.355 C6 C5 #12 C4 #11 N5 37 37 37 40 0 175.531 0.042 0.000 7.000 0.000 N5 C7 #15 C8 #16 C9 40 1 1 1 0 127.470 0.289 0.000 0.000 0.300 N5 C7 #15 C8 #16 O1 40 1 1 6 0 -117.982 0.299 0.000 0.000 0.300 N5 C7 #15 C8 #16 H3 40 1 1 5 0 5.301 0.294 0.000 0.000 0.300 N5 C7 #15 O3 #25 C10 40 1 6 1 0 -110.174 0.187 0.000 0.000 0.200 C7 C8 #16 C9 #17 C10 1 1 1 1 5 -23.895 0.788 0.144 -0.547 1.126 C7 C8 #16 C9 #17 O2 1 1 1 6 0 92.154 1.689 -0.688 1.757 0.477 C7 C8 #16 C9 #17 H4 1 1 1 5 0 -149.979 0.017 0.639 -0.630 0.264 C7 C8 #16 O1 #23 C12 1 1 6 1 0 -95.934 0.935 -0.681 0.755 0.755 C7 O3 #25 C10 #18 C9 1 6 1 1 5 -23.896 -0.352 0.000 0.243 -0.596 C7 O3 #25 C10 #18 C11 1 6 1 1 0 98.924 0.997 -0.681 0.755 0.755 C7 O3 #25 C10 #18 H5 1 6 1 5 0 -143.162 0.557 0.571 0.319 0.570 C8 C7 #15 N5 #14 H1 1 1 40 28 0 -67.141 0.009 0.000 0.000 0.250 C8 C7 #15 O3 #25 C10 1 1 6 1 5 8.599 -0.561 0.000 0.243 -0.596 C8 C9 #17 C10 #18 C11 1 1 1 1 0 -89.742 0.896 0.103 0.681 0.332 C8 C9 #17 C10 #18 O3 1 1 1 6 5 29.963 0.027 0.000 0.000 0.054 C8 C9 #17 C10 #18 H5 1 1 1 5 0 146.267 0.017 0.639 -0.630 0.264 C8 C9 #17 O2 #24 C12 1 1 6 1 5 27.114 -0.292 0.000 0.243 -0.596 C8 O1 #23 C12 #20 C13 1 6 1 1 0 118.895 1.157 -0.681 0.755 0.755 C8 O1 #23 C12 #20 C14 1 6 1 1 0 -119.799 1.152 -0.681 0.755 0.755 C8 O1 #23 C12 #20 O2 1 6 1 6 5 -0.586 0.040 0.000 0.000 0.040 C9 C8 #16 C7 #15 O3 1 1 1 6 5 10.155 0.050 0.000 0.000 0.054 C9 C8 #16 C7 #15 H2 1 1 1 5 0 -108.789 -0.106 0.639 -0.630 0.264 C9 C8 #16 O1 #23 C12 1 1 6 1 5 17.417 -0.459 0.000 0.243 -0.596 C9 C10 #18 C11 #19 O4 1 1 1 6 0 53.477 0.600 -0.688 1.757 0.477 C9 C10 #18 C11 #19 H6 1 1 1 5 0 -66.881 -0.079 0.639 -0.630 0.264 C9 C10 #18 C11 #19 H7 1 1 1 5 0 172.555 0.002 0.639 -0.630 0.264 C9 O2 #24 C12 #20 C13 1 6 1 1 0 -137.085 0.873 -0.681 0.755 0.755 C9 O2 #24 C12 #20 C14 1 6 1 1 0 101.586 1.045 -0.681 0.755 0.755 C9 O2 #24 C12 #20 O1 1 6 1 6 5 -17.231 0.032 0.000 0.000 0.040 C10 C9 #17 C8 #16 O1 1 1 1 6 0 -143.939 0.856 -0.688 1.757 0.477 C10 C9 #17 C8 #16 H3 1 1 1 5 0 97.610 -0.159 0.639 -0.630 0.264 C10 C9 #17 O2 #24 C12 1 1 6 1 0 139.330 0.816 -0.681 0.755 0.755 C10 C11 #19 O4 #26 H14 1 1 6 21 0 177.446 0.002 0.000 0.270 0.237 C10 O3 #25 C7 #15 H2 1 6 1 5 0 128.224 0.850 0.571 0.319 0.570 C11 C10 #18 C9 #17 O2 1 1 1 6 0 158.421 0.350 -0.688 1.757 0.477 C11 C10 #18 C9 #17 H4 1 1 1 5 0 36.462 0.442 0.639 -0.630 0.264 C12 O1 #23 C8 #16 H3 1 6 1 5 0 138.859 0.651 0.571 0.319 0.570 C12 O2 #24 C9 #17 H4 1 6 1 5 0 -95.090 0.937 0.571 0.319 0.570 C13 C12 #20 C14 #22 H11 1 1 1 5 0 60.588 -0.002 0.639 -0.630 0.264 C13 C12 #20 C14 #22 H12 1 1 1 5 0 179.498 0.000 0.639 -0.630 0.264 C13 C12 #20 C14 #22 H13 1 1 1 5 0 -61.481 -0.014 0.639 -0.630 0.264 C14 C12 #20 C13 #21 H8 1 1 1 5 0 -61.907 -0.020 0.639 -0.630 0.264 C14 C12 #20 C13 #21 H9 1 1 1 5 0 60.219 0.004 0.639 -0.630 0.264 C14 C12 #20 C13 #21 H10 1 1 1 5 0 179.036 0.000 0.639 -0.630 0.264 O1 C8 #16 C7 #15 O3 6 1 1 6 0 124.703 1.979 0.408 1.397 0.961 O1 C8 #16 C7 #15 H2 6 1 1 5 0 5.759 -0.369 -0.654 1.072 0.279 O1 C8 #16 C9 #17 O2 6 1 1 6 5 -27.891 0.974 0.313 -1.035 1.631 O1 C8 #16 C9 #17 H4 6 1 1 5 0 89.976 0.884 -0.654 1.072 0.279 O1 C12 #20 C13 #21 H8 6 1 1 5 0 57.826 0.268 -0.654 1.072 0.279 O1 C12 #20 C13 #21 H9 6 1 1 5 0 179.952 0.000 -0.654 1.072 0.279 O1 C12 #20 C13 #21 H10 6 1 1 5 0 -61.231 0.340 -0.654 1.072 0.279 O1 C12 #20 C14 #22 H11 6 1 1 5 0 -59.731 0.308 -0.654 1.072 0.279 O1 C12 #20 C14 #22 H12 6 1 1 5 0 59.180 0.296 -0.654 1.072 0.279 O1 C12 #20 C14 #22 H13 6 1 1 5 0 178.201 0.002 -0.654 1.072 0.279 O2 C9 #17 C8 #16 H3 6 1 1 5 0 -146.342 0.441 -0.654 1.072 0.279 O2 C9 #17 C10 #18 O3 6 1 1 6 0 -81.874 1.884 0.408 1.397 0.961 O2 C9 #17 C10 #18 H5 6 1 1 5 0 34.429 -0.147 -0.654 1.072 0.279 O2 C12 #20 C13 #21 H8 6 1 1 5 0 177.956 0.002 -0.654 1.072 0.279 O2 C12 #20 C13 #21 H9 6 1 1 5 0 -59.919 0.312 -0.654 1.072 0.279 O2 C12 #20 C13 #21 H10 6 1 1 5 0 58.899 0.290 -0.654 1.072 0.279 O2 C12 #20 C14 #22 H11 6 1 1 5 0 -179.435 0.000 -0.654 1.072 0.279 O2 C12 #20 C14 #22 H12 6 1 1 5 0 -60.525 0.325 -0.654 1.072 0.279 O2 C12 #20 C14 #22 H13 6 1 1 5 0 58.496 0.282 -0.654 1.072 0.279 O3 C7 #15 N5 #14 H1 6 1 40 28 0 50.404 0.015 0.000 0.000 0.250 O3 C7 #15 C8 #16 H3 6 1 1 5 0 -112.014 0.984 -0.654 1.072 0.279 O3 C10 #18 C9 #17 H4 6 1 1 5 0 156.168 0.242 -0.654 1.072 0.279 O3 C10 #18 C11 #19 O4 6 1 1 6 0 -64.527 1.444 0.408 1.397 0.961 O3 C10 #18 C11 #19 H6 6 1 1 5 0 175.115 0.011 -0.654 1.072 0.279 O3 C10 #18 C11 #19 H7 6 1 1 5 0 54.551 0.200 -0.654 1.072 0.279 O4 C11 #19 C10 #18 H5 6 1 1 5 0 178.801 0.001 -0.654 1.072 0.279 H1 N5 #14 C7 #15 H2 28 40 1 5 0 170.186 0.010 0.000 -0.097 0.203 H2 C7 #15 C8 #16 H3 5 1 1 5 0 129.041 -0.487 0.284 -1.386 0.314 H3 C8 #16 C9 #17 H4 5 1 1 5 0 -28.475 0.121 0.284 -1.386 0.314 H4 C9 #17 C10 #18 H5 5 1 1 5 0 -87.529 -1.099 0.284 -1.386 0.314 H5 C10 #18 C11 #19 H6 5 1 1 5 0 58.443 -0.790 0.284 -1.386 0.314 H5 C10 #18 C11 #19 H7 5 1 1 5 0 -62.121 -0.874 0.284 -1.386 0.314 H6 C11 #19 O4 #26 H14 5 1 6 21 0 -60.914 0.232 0.596 -0.276 0.346 H7 C11 #19 O4 #26 H14 5 1 6 21 0 56.879 0.270 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 29.3184 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -17.460 35.330 86.394 -51.063 -62.217 9.426 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL2 #2 CL1 #1 5.135 -0.110 0.014 -0.123 2.007 4.089 0.276 N1 #4 CL2 #2 4.392 -0.099 0.032 -0.131 8.205 3.931 0.136 C1 #5 CL2 #2 3.786 -0.070 0.421 -0.491 -9.160 4.142 0.136 C2 #7 CL1 #1 3.816 -0.084 0.382 -0.466 -5.554 4.142 0.136 C2 #7 CL3 #3 5.021 -0.066 0.011 -0.077 -5.645 4.142 0.136 C2 #7 N1 #4 2.668 3.747 5.511 -1.764 -27.667 3.995 0.065 N3 #8 CL2 #2 3.064 1.228 2.593 -1.365 8.777 3.931 0.136 N3 #8 N1 #4 3.670 -0.072 0.090 -0.162 25.739 3.735 0.072 N3 #8 C1 #5 4.084 -0.064 0.049 -0.113 -39.694 3.995 0.065 N3 #8 N2 #6 3.693 -0.072 0.083 -0.155 25.576 3.735 0.072 C3 #9 CL2 #2 4.395 -0.122 0.063 -0.185 -10.538 4.142 0.136 C3 #9 N1 #4 4.065 -0.064 0.052 -0.117 -39.879 3.995 0.065 C3 #9 C1 #5 4.825 -0.043 0.011 -0.054 43.265 4.193 0.068 C3 #9 C2 #7 3.595 0.080 0.449 -0.369 26.522 4.193 0.068 N4 #10 N1 #4 3.657 -0.071 0.094 -0.166 25.823 3.735 0.072 N4 #10 C2 #7 4.107 -0.063 0.046 -0.109 -24.123 3.995 0.065 C4 #11 CL1 #1 5.002 -0.067 0.011 -0.079 -4.770 4.142 0.136 C4 #11 CL3 #3 3.834 -0.091 0.360 -0.451 -4.653 4.142 0.136 C4 #11 C1 #5 3.599 0.077 0.443 -0.366 22.302 4.193 0.068 C4 #11 N2 #6 4.136 -0.062 0.042 -0.104 -20.165 3.995 0.065 C4 #11 C2 #7 3.575 0.096 0.479 -0.383 13.719 4.193 0.068 C4 #11 N3 #8 2.720 3.089 4.649 -1.559 -22.853 3.995 0.065 C5 #12 CL1 #1 3.847 -0.096 0.346 -0.442 -3.507 4.142 0.136 C5 #12 CL2 #2 3.937 -0.121 0.259 -0.380 -3.427 4.142 0.136 C5 #12 CL3 #3 4.411 -0.120 0.060 -0.181 -4.084 4.142 0.136 C5 #12 N2 #6 2.734 2.936 4.447 -1.511 -17.194 3.995 0.065 C5 #12 C3 #9 2.708 5.332 7.595 -2.262 22.313 4.193 0.068 C6 #13 CL1 #1 4.432 -0.118 0.057 -0.175 -4.065 4.142 0.136 C6 #13 CL3 #3 3.840 -0.094 0.354 -0.447 -3.513 4.142 0.136 C6 #13 C1 #5 2.729 4.960 7.113 -2.153 22.142 4.193 0.068 C6 #13 N4 #10 2.720 3.096 4.658 -1.562 -17.283 3.995 0.065 N5 #14 N1 #4 2.781 1.598 2.705 -1.107 47.397 3.816 0.072 N5 #14 C1 #5 4.112 -0.067 0.057 -0.124 -55.265 4.055 0.068 N5 #14 N3 #8 4.133 -0.059 0.025 -0.085 42.780 3.816 0.072 N5 #14 C3 #9 3.571 0.017 0.328 -0.311 -47.648 4.055 0.068 N5 #14 C6 #13 3.641 -0.014 0.260 -0.274 -18.178 4.055 0.068 C7 #15 N1 #4 4.134 -0.059 0.027 -0.085 -31.938 3.843 0.069 C7 #15 C3 #9 4.087 -0.066 0.064 -0.131 41.526 4.075 0.067 C7 #15 N4 #10 2.776 1.705 2.831 -1.126 -35.461 3.843 0.069 C7 #15 C5 #12 3.662 -0.015 0.252 -0.267 13.501 4.075 0.067 C8 #16 N4 #10 4.226 -0.054 0.020 -0.074 -13.481 3.843 0.069 C8 #16 C4 #11 3.754 -0.041 0.186 -0.227 7.515 4.075 0.067 C9 #17 C4 #11 4.684 -0.043 0.011 -0.053 8.053 4.075 0.067 C9 #17 N5 #14 3.488 -0.003 0.293 -0.296 -17.129 3.914 0.070 C10 #18 C4 #11 4.166 -0.065 0.050 -0.115 9.041 4.075 0.067 C10 #18 N5 #14 3.253 0.196 0.660 -0.465 -18.346 3.914 0.070 C11 #19 C4 #11 4.414 -0.055 0.024 -0.079 8.540 4.075 0.067 C11 #19 N5 #14 3.525 -0.019 0.258 -0.276 -22.602 3.914 0.070 C11 #19 C7 #15 3.215 0.277 0.783 -0.506 13.862 3.938 0.068 C11 #19 C8 #16 3.225 0.260 0.756 -0.496 5.962 3.938 0.068 C12 #20 N5 #14 4.493 -0.045 0.012 -0.056 -35.573 3.914 0.070 C12 #20 C7 #15 3.208 0.289 0.803 -0.513 27.787 3.938 0.068 C12 #20 C10 #18 3.519 -0.008 0.274 -0.282 10.941 3.938 0.068 C13 #21 C7 #15 3.732 -0.059 0.134 -0.193 0.000 3.938 0.068 C13 #21 C8 #16 3.364 0.090 0.468 -0.378 0.000 3.938 0.068 C13 #21 C9 #17 3.496 0.003 0.297 -0.294 0.000 3.938 0.068 C13 #21 C10 #18 4.383 -0.050 0.017 -0.067 0.000 3.938 0.068 C14 #22 C8 #16 3.362 0.092 0.471 -0.379 0.000 3.938 0.068 C14 #22 C9 #17 3.184 0.332 0.871 -0.538 0.000 3.938 0.068 O1 #23 N5 #14 3.481 -0.052 0.177 -0.228 34.327 3.742 0.071 O1 #23 C10 #18 3.535 -0.054 0.153 -0.207 -10.893 3.771 0.068 O2 #24 C7 #15 3.045 0.342 0.886 -0.544 -29.249 3.771 0.068 O2 #24 C11 #19 3.772 -0.068 0.068 -0.136 -10.219 3.771 0.068 O3 #25 C3 #9 4.404 -0.045 0.014 -0.060 -33.275 3.936 0.063 O3 #25 N4 #10 3.274 -0.013 0.285 -0.298 34.688 3.652 0.073 O3 #25 C4 #11 2.941 1.025 1.853 -0.827 -19.120 3.936 0.063 O3 #25 C5 #12 3.965 -0.062 0.057 -0.119 -14.358 3.936 0.063 O3 #25 C12 #20 3.736 -0.068 0.076 -0.144 -27.506 3.771 0.068 O3 #25 C13 #21 4.226 -0.049 0.015 -0.064 0.000 3.771 0.068 O3 #25 O1 #23 3.493 -0.076 0.096 -0.172 22.044 3.558 0.076 O3 #25 O2 #24 3.003 0.146 0.606 -0.460 25.583 3.558 0.076 O4 #26 N1 #4 3.715 -0.072 0.059 -0.131 37.187 3.652 0.073 O4 #26 C4 #11 3.947 -0.063 0.060 -0.123 -23.161 3.936 0.063 O4 #26 C5 #12 4.257 -0.052 0.023 -0.075 -16.254 3.936 0.063 O4 #26 N5 #14 2.913 0.655 1.377 -0.721 66.228 3.742 0.071 O4 #26 C7 #15 3.107 0.231 0.710 -0.479 -46.435 3.771 0.068 O4 #26 C8 #16 3.002 0.438 1.035 -0.596 -20.716 3.771 0.068 O4 #26 C9 #17 2.938 0.619 1.304 -0.685 -15.871 3.771 0.068 O4 #26 O3 #25 2.908 0.306 0.871 -0.566 32.061 3.558 0.076 H1 #27 N1 #4 2.361 -0.013 0.045 -0.057 -34.154 2.540 0.018 H1 #27 C1 #5 3.656 -0.027 0.012 -0.039 28.562 3.403 0.031 H1 #27 C5 #12 2.481 0.697 1.180 -0.484 12.202 3.403 0.031 H1 #27 C8 #16 2.697 0.114 0.348 -0.234 10.154 3.276 0.033 H1 #27 C9 #17 3.453 -0.030 0.017 -0.047 10.617 3.276 0.033 H1 #27 C10 #18 3.042 -0.023 0.084 -0.107 12.030 3.276 0.033 H1 #27 C11 #19 2.868 0.014 0.171 -0.157 12.747 3.276 0.033 H1 #27 O3 #25 2.457 -0.019 0.020 -0.039 -22.252 2.469 0.019 H1 #27 O4 #26 2.040 0.060 0.191 -0.130 -43.216 2.469 0.019 H2 #28 C3 #9 3.728 -0.024 0.031 -0.055 0.000 3.793 0.025 H2 #28 N4 #10 2.451 0.957 1.538 -0.581 0.000 3.450 0.032 H2 #28 C4 #11 2.650 0.886 1.383 -0.497 0.000 3.793 0.025 H2 #28 C5 #12 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025 H2 #28 C9 #17 3.054 0.046 0.209 -0.163 0.000 3.599 0.028 H2 #28 C10 #18 3.128 0.019 0.159 -0.140 0.000 3.599 0.028 H2 #28 C12 #20 3.116 0.022 0.166 -0.144 0.000 3.599 0.028 H2 #28 C13 #21 3.185 0.003 0.128 -0.125 0.000 3.599 0.028 H2 #28 O1 #23 2.513 0.495 0.927 -0.432 0.000 3.325 0.035 H2 #28 O2 #24 3.238 -0.035 0.049 -0.084 0.000 3.325 0.035 H2 #28 H1 #27 2.953 -0.019 0.010 -0.029 0.000 2.792 0.021 H3 #29 C4 #11 3.886 -0.024 0.018 -0.042 0.000 3.793 0.025 H3 #29 N5 #14 2.478 1.128 1.748 -0.620 0.000 3.563 0.030 H3 #29 C10 #18 2.986 0.082 0.271 -0.189 0.000 3.599 0.028 H3 #29 C11 #19 3.330 -0.019 0.074 -0.093 0.000 3.599 0.028 H3 #29 C12 #20 3.138 0.015 0.152 -0.137 0.000 3.599 0.028 H3 #29 C14 #22 3.897 -0.023 0.010 -0.033 0.000 3.599 0.028 H3 #29 O2 #24 3.238 -0.035 0.049 -0.084 0.000 3.325 0.035 H3 #29 O3 #25 3.113 -0.028 0.081 -0.108 0.000 3.325 0.035 H3 #29 O4 #26 2.657 0.214 0.517 -0.303 0.000 3.325 0.035 H3 #29 H1 #27 2.476 0.001 0.094 -0.092 0.000 2.792 0.021 H3 #29 H2 #28 2.971 -0.022 0.021 -0.043 0.000 2.970 0.022 H4 #30 C7 #15 3.348 -0.020 0.070 -0.090 0.000 3.599 0.028 H4 #30 C11 #19 2.719 0.396 0.741 -0.345 0.000 3.599 0.028 H4 #30 C12 #20 2.808 0.250 0.530 -0.281 0.000 3.599 0.028 H4 #30 C14 #22 3.202 0.000 0.120 -0.120 0.000 3.599 0.028 H4 #30 O1 #23 2.894 0.022 0.196 -0.174 0.000 3.325 0.035 H4 #30 O3 #25 3.321 -0.035 0.036 -0.071 0.000 3.325 0.035 H4 #30 O4 #26 3.003 -0.011 0.126 -0.137 0.000 3.325 0.035 H4 #30 H3 #29 2.429 0.085 0.244 -0.159 0.000 2.970 0.022 H5 #31 C7 #15 3.191 0.002 0.125 -0.123 0.000 3.599 0.028 H5 #31 C8 #16 3.301 -0.016 0.083 -0.099 0.000 3.599 0.028 H5 #31 C12 #20 3.858 -0.024 0.011 -0.036 0.000 3.599 0.028 H5 #31 O2 #24 2.536 0.438 0.847 -0.409 0.000 3.325 0.035 H5 #31 O4 #26 3.381 -0.035 0.029 -0.063 0.000 3.325 0.035 H5 #31 H4 #30 2.749 -0.014 0.057 -0.071 0.000 2.970 0.022 H6 #32 C8 #16 3.831 -0.025 0.013 -0.037 0.000 3.599 0.028 H6 #32 C9 #17 2.871 0.175 0.418 -0.243 0.000 3.599 0.028 H6 #32 O3 #25 3.374 -0.035 0.029 -0.064 0.000 3.325 0.035 H6 #32 H4 #30 2.642 0.000 0.092 -0.093 0.000 2.970 0.022 H6 #32 H5 #31 2.487 0.051 0.188 -0.137 0.000 2.970 0.022 H7 #33 N5 #14 3.803 -0.026 0.013 -0.039 0.000 3.563 0.030 H7 #33 C7 #15 3.672 -0.028 0.022 -0.049 0.000 3.599 0.028 H7 #33 C9 #17 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028 H7 #33 O3 #25 2.633 0.248 0.568 -0.320 0.000 3.325 0.035 H7 #33 H5 #31 2.504 0.043 0.174 -0.131 0.000 2.970 0.022 H8 #34 C8 #16 3.893 -0.023 0.010 -0.034 0.000 3.599 0.028 H8 #34 C14 #22 2.791 0.273 0.565 -0.292 0.000 3.599 0.028 H8 #34 O1 #23 2.672 0.194 0.486 -0.292 0.000 3.325 0.035 H8 #34 O2 #24 3.363 -0.035 0.031 -0.066 0.000 3.325 0.035 H9 #35 C14 #22 2.778 0.294 0.595 -0.301 0.000 3.599 0.028 H9 #35 O1 #23 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035 H9 #35 O2 #24 2.676 0.188 0.477 -0.289 0.000 3.325 0.035 H10 #36 C7 #15 3.207 -0.001 0.118 -0.119 0.000 3.599 0.028 H10 #36 C8 #16 3.316 -0.017 0.079 -0.096 0.000 3.599 0.028 H10 #36 C9 #17 3.558 -0.028 0.032 -0.060 0.000 3.599 0.028 H10 #36 C14 #22 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H10 #36 O1 #23 2.687 0.175 0.456 -0.281 0.000 3.325 0.035 H10 #36 O2 #24 2.658 0.212 0.514 -0.302 0.000 3.325 0.035 H10 #36 O3 #25 3.625 -0.029 0.011 -0.040 0.000 3.325 0.035 H10 #36 H2 #28 2.468 0.061 0.205 -0.144 0.000 2.970 0.022 H11 #37 C13 #21 2.781 0.289 0.588 -0.299 0.000 3.599 0.028 H11 #37 O1 #23 2.670 0.196 0.490 -0.293 0.000 3.325 0.035 H11 #37 O2 #24 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035 H11 #37 H8 #34 2.613 0.006 0.105 -0.099 0.000 2.970 0.022 H11 #37 H9 #35 3.146 -0.019 0.010 -0.030 0.000 2.970 0.022 H12 #38 C8 #16 3.307 -0.016 0.081 -0.097 0.000 3.599 0.028 H12 #38 C9 #17 3.021 0.062 0.237 -0.175 0.000 3.599 0.028 H12 #38 C13 #21 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H12 #38 O1 #23 2.656 0.215 0.518 -0.303 0.000 3.325 0.035 H12 #38 O2 #24 2.679 0.185 0.472 -0.287 0.000 3.325 0.035 H12 #38 H4 #30 2.683 -0.007 0.077 -0.084 0.000 2.970 0.022 H13 #39 C9 #17 3.723 -0.027 0.018 -0.045 0.000 3.599 0.028 H13 #39 C13 #21 2.788 0.278 0.572 -0.294 0.000 3.599 0.028 H13 #39 O1 #23 3.360 -0.035 0.031 -0.066 0.000 3.325 0.035 H13 #39 O2 #24 2.673 0.193 0.484 -0.291 0.000 3.325 0.035 H13 #39 H9 #35 2.605 0.008 0.109 -0.101 0.000 2.970 0.022 H14 #40 C10 #18 3.278 -0.033 0.033 -0.066 8.382 3.276 0.033 H14 #40 H1 #27 2.654 -0.021 0.018 -0.039 19.649 2.614 0.022 H14 #40 H6 #32 2.284 0.083 0.238 -0.156 0.000 2.792 0.021 H14 #40 H7 #33 2.247 0.113 0.286 -0.173 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,3-DIMETHYLIMIDAZOLIUM-2-DITHIOCARBOXYLATE (AT 130 DEG.K) 981051418 New Structure Name/Conformational Index: KAPCUZ RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S2CM S2 #2 S2CM N1 #3 NIM+ N2 #4 NIM+ C1 #5 CS2M C2 #6 C5 C3 #7 C5 C4 #8 CIM+ C5 #9 CR C6 #10 CR H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 S2 #2 72 N1 #3 81 N2 #4 81 C1 #5 41 C2 #6 78 C3 #7 78 C4 #8 80 C5 #9 1 C6 #10 1 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -0.500 S2 #2 -0.500 N1 #3 0.500 N2 #4 0.500 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.750 S2 #2 -0.750 N1 #3 -0.764 N2 #4 -0.764 C1 #5 0.696 C2 #6 0.200 C3 #7 0.200 C4 #8 0.604 C5 #9 0.514 C6 #10 0.514 H1 #11 0.150 H2 #12 0.150 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 68.97470 Bond Stretching 1.85266 Angle Bending 4.22849 Out-of-Plane Bending 0.00063 Stretch-Bend 0.03204 Bond Torsion Rotatable Bonds 7.12545 Ring Bonds 0.00169 Total Torsion 7.12714 Nonbonded vdW Repulsion 23.06075 vdW Attraction -16.37474 Net vdW 6.68601 Electrostatic 49.04772 RMS gradient = 3.15E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #5 72 41 0 1.683 1.678 0.005 0.008 4.519 S2 #2 C1 #5 72 41 0 1.683 1.678 0.005 0.008 4.519 N1 #3 C2 #6 81 78 0 1.379 1.381 -0.002 0.002 5.046 N1 #3 C4 #8 81 80 0 1.360 1.335 0.025 0.357 8.237 N1 #3 C5 #9 81 1 0 1.458 1.441 0.017 0.096 4.512 N2 #4 C3 #7 81 78 0 1.379 1.381 -0.002 0.002 5.046 N2 #4 C4 #8 81 80 0 1.360 1.335 0.025 0.355 8.237 N2 #4 C6 #10 81 1 0 1.458 1.441 0.017 0.096 4.512 C1 #5 C4 #8 41 80 0 1.485 1.434 0.051 0.874 5.222 C2 #6 C3 #7 78 78 0 1.365 1.374 -0.009 0.037 5.573 C2 #6 H1 #11 78 5 0 1.075 1.080 -0.005 0.009 5.506 C3 #7 H2 #12 78 5 0 1.075 1.080 -0.005 0.009 5.506 C5 #9 H3 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #9 H4 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #9 H5 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766 C6 #10 H6 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #10 H7 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #10 H8 #18 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.8527 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #3 C4 78 81 80 0 109.915 110.556 -0.641 0.009 0.957 C2 N1 #3 C5 78 81 1 0 126.537 126.535 0.002 0.000 0.879 C4 N1 #3 C5 80 81 1 0 123.547 126.324 -2.777 0.154 0.895 C3 N2 #4 C4 78 81 80 0 109.917 110.556 -0.639 0.009 0.957 C3 N2 #4 C6 78 81 1 0 126.538 126.535 0.003 0.000 0.879 C4 N2 #4 C6 80 81 1 0 123.543 126.324 -2.781 0.155 0.895 S1 C1 #5 S2 72 41 72 0 130.184 130.128 0.056 0.000 0.912 S1 C1 #5 C4 72 41 80 0 114.912 112.175 2.737 0.176 1.094 S2 C1 #5 C4 72 41 80 0 114.904 112.175 2.729 0.175 1.094 N1 C2 #6 C3 81 78 78 0 107.059 105.130 1.929 0.105 1.302 N1 C2 #6 H1 81 78 5 0 119.105 109.881 9.224 0.946 0.542 C3 C2 #6 H1 78 78 5 0 133.837 128.000 5.837 0.391 0.546 N2 C3 #7 C2 81 78 78 0 107.052 105.130 1.922 0.104 1.302 N2 C3 #7 H2 81 78 5 0 119.103 109.881 9.222 0.945 0.542 C2 C3 #7 H2 78 78 5 0 133.845 128.000 5.845 0.392 0.546 N1 C4 #8 N2 81 80 81 0 106.057 108.609 -2.552 0.175 1.205 N1 C4 #8 C1 81 80 41 0 126.968 125.057 1.911 0.072 0.909 N2 C4 #8 C1 81 80 41 0 126.975 125.057 1.918 0.072 0.909 N1 C5 #9 H3 81 1 5 0 109.805 107.870 1.935 0.058 0.721 N1 C5 #9 H4 81 1 5 0 109.251 107.870 1.381 0.030 0.721 N1 C5 #9 H5 81 1 5 0 109.831 107.870 1.961 0.060 0.721 H3 C5 #9 H4 5 1 5 0 108.970 108.836 0.134 0.000 0.516 H3 C5 #9 H5 5 1 5 0 108.629 108.836 -0.207 0.000 0.516 H4 C5 #9 H5 5 1 5 0 110.339 108.836 1.503 0.025 0.516 N2 C6 #10 H6 81 1 5 0 109.798 107.870 1.928 0.058 0.721 N2 C6 #10 H7 81 1 5 0 109.256 107.870 1.386 0.030 0.721 N2 C6 #10 H8 81 1 5 0 109.827 107.870 1.957 0.060 0.721 H6 C6 #10 H7 5 1 5 0 108.973 108.836 0.137 0.000 0.516 H6 C6 #10 H8 5 1 5 0 108.623 108.836 -0.213 0.001 0.516 H7 C6 #10 H8 5 1 5 0 110.347 108.836 1.511 0.026 0.516 TOTAL ANGLE STRAIN ENERGY = 4.2285 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #3 C4 78 81 80 0 109.915 -0.641 -0.002 0.001 0.366 C4 N1 #3 C2 80 81 78 0 109.915 -0.641 0.025 -0.017 0.419 C2 N1 #3 C5 78 81 1 0 126.537 0.002 -0.002 0.000 0.300 C5 N1 #3 C2 1 81 78 0 126.537 0.002 0.017 0.000 0.300 C4 N1 #3 C5 80 81 1 0 123.547 -2.777 0.025 -0.053 0.300 C5 N1 #3 C4 1 81 80 0 123.547 -2.777 0.017 -0.037 0.300 C3 N2 #4 C4 78 81 80 0 109.917 -0.639 -0.002 0.001 0.366 C4 N2 #4 C3 80 81 78 0 109.917 -0.639 0.025 -0.017 0.419 C3 N2 #4 C6 78 81 1 0 126.538 0.003 -0.002 0.000 0.300 C6 N2 #4 C3 1 81 78 0 126.538 0.003 0.017 0.000 0.300 C4 N2 #4 C6 80 81 1 0 123.543 -2.781 0.025 -0.053 0.300 C6 N2 #4 C4 1 81 80 0 123.543 -2.781 0.017 -0.037 0.300 S1 C1 #5 S2 72 41 72 0 130.184 0.056 0.005 0.000 0.500 S2 C1 #5 S1 72 41 72 0 130.184 0.056 0.005 0.000 0.500 S1 C1 #5 C4 72 41 80 0 114.912 2.737 0.005 0.017 0.500 C4 C1 #5 S1 80 41 72 0 114.912 2.737 0.051 0.105 0.300 S2 C1 #5 C4 72 41 80 0 114.904 2.729 0.005 0.017 0.500 C4 C1 #5 S2 80 41 72 0 114.904 2.729 0.051 0.104 0.300 N1 C2 #6 C3 81 78 78 0 107.059 1.929 -0.002 -0.003 0.314 C3 C2 #6 N1 78 78 81 0 107.059 1.929 -0.009 0.018 -0.398 N1 C2 #6 H1 81 78 5 0 119.105 9.224 -0.002 -0.013 0.250 H1 C2 #6 N1 5 78 81 0 119.105 9.224 -0.005 -0.009 0.083 C3 C2 #6 H1 78 78 5 0 133.837 5.837 -0.009 -0.035 0.250 H1 C2 #6 C3 5 78 78 0 133.837 5.837 -0.005 -0.019 0.279 N2 C3 #7 C2 81 78 78 0 107.052 1.922 -0.002 -0.003 0.314 C2 C3 #7 N2 78 78 81 0 107.052 1.922 -0.009 0.018 -0.398 N2 C3 #7 H2 81 78 5 0 119.103 9.222 -0.002 -0.013 0.250 H2 C3 #7 N2 5 78 81 0 119.103 9.222 -0.005 -0.009 0.083 C2 C3 #7 H2 78 78 5 0 133.845 5.845 -0.009 -0.035 0.250 H2 C3 #7 C2 5 78 78 0 133.845 5.845 -0.005 -0.020 0.279 N1 C4 #8 N2 81 80 81 0 106.057 -2.552 0.025 -0.118 0.732 N2 C4 #8 N1 81 80 81 0 106.057 -2.552 0.025 -0.118 0.732 N1 C4 #8 C1 81 80 41 0 126.968 1.911 0.025 0.036 0.300 C1 C4 #8 N1 41 80 81 0 126.968 1.911 0.051 0.073 0.300 N2 C4 #8 C1 81 80 41 0 126.975 1.918 0.025 0.036 0.300 C1 C4 #8 N2 41 80 81 0 126.975 1.918 0.051 0.073 0.300 N1 C5 #9 H3 81 1 5 0 109.805 1.935 0.017 0.025 0.300 H3 C5 #9 N1 5 1 81 0 109.805 1.935 0.001 0.000 0.100 N1 C5 #9 H4 81 1 5 0 109.251 1.381 0.017 0.018 0.300 H4 C5 #9 N1 5 1 81 0 109.251 1.381 0.000 0.000 0.100 N1 C5 #9 H5 81 1 5 0 109.831 1.961 0.017 0.026 0.300 H5 C5 #9 N1 5 1 81 0 109.831 1.961 -0.001 0.000 0.100 H3 C5 #9 H4 5 1 5 0 108.970 0.134 0.001 0.000 0.115 H4 C5 #9 H3 5 1 5 0 108.970 0.134 0.000 0.000 0.115 H3 C5 #9 H5 5 1 5 0 108.629 -0.207 0.001 0.000 0.115 H5 C5 #9 H3 5 1 5 0 108.629 -0.207 -0.001 0.000 0.115 H4 C5 #9 H5 5 1 5 0 110.339 1.503 0.000 0.000 0.115 H5 C5 #9 H4 5 1 5 0 110.339 1.503 -0.001 0.000 0.115 N2 C6 #10 H6 81 1 5 0 109.798 1.928 0.017 0.025 0.300 H6 C6 #10 N2 5 1 81 0 109.798 1.928 0.001 0.000 0.100 N2 C6 #10 H7 81 1 5 0 109.256 1.386 0.017 0.018 0.300 H7 C6 #10 N2 5 1 81 0 109.256 1.386 0.000 0.000 0.100 N2 C6 #10 H8 81 1 5 0 109.827 1.957 0.017 0.026 0.300 H8 C6 #10 N2 5 1 81 0 109.827 1.957 -0.001 0.000 0.100 H6 C6 #10 H7 5 1 5 0 108.973 0.137 0.001 0.000 0.115 H7 C6 #10 H6 5 1 5 0 108.973 0.137 0.000 0.000 0.115 H6 C6 #10 H8 5 1 5 0 108.623 -0.213 0.001 0.000 0.115 H8 C6 #10 H6 5 1 5 0 108.623 -0.213 -0.001 0.000 0.115 H7 C6 #10 H8 5 1 5 0 110.347 1.511 0.000 0.000 0.115 H8 C6 #10 H7 5 1 5 0 110.347 1.511 -0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0320 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C4 C5 #9 78 81 80 1 -0.384 0.000 0.025 C2 N1 C5 C4 #8 78 81 1 80 0.449 0.000 0.025 C4 N1 C5 C2 #6 80 81 1 78 -0.433 0.000 0.025 C3 N2 C4 C6 #10 78 81 80 1 -0.389 0.000 0.025 C3 N2 C6 C4 #8 78 81 1 80 0.455 0.000 0.025 C4 N2 C6 C3 #7 80 81 1 78 -0.439 0.000 0.025 S1 C1 S2 C4 #8 72 41 72 80 0.000 0.000 0.180 S1 C1 C4 S2 #2 72 41 80 72 0.000 0.000 0.180 S2 C1 C4 S1 #1 72 41 80 72 0.000 0.000 0.180 N1 C2 C3 H1 #11 81 78 78 5 -0.066 0.000 0.046 N1 C2 H1 C3 #7 81 78 5 78 0.072 0.000 0.046 C3 C2 H1 N1 #3 78 78 5 81 -0.087 0.000 0.046 N2 C3 C2 H2 #12 81 78 78 5 -0.072 0.000 0.046 N2 C3 H2 C2 #6 81 78 5 78 0.079 0.000 0.046 C2 C3 H2 N2 #4 78 78 5 81 -0.096 0.000 0.046 N1 C4 N2 C1 #5 81 80 81 41 0.000 0.000 0.080 N1 C4 C1 N2 #4 81 80 41 81 0.000 0.000 0.080 N2 C4 C1 N1 #3 81 80 41 81 0.000 0.000 0.080 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0006 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 C4 #8 N1 72 41 80 81 0 -84.159 1.781 0.000 1.800 0.000 S1 C1 #5 C4 #8 N2 72 41 80 81 0 95.835 1.781 0.000 1.800 0.000 S2 C1 #5 C4 #8 N1 72 41 80 81 0 95.846 1.781 0.000 1.800 0.000 S2 C1 #5 C4 #8 N2 72 41 80 81 0 -84.161 1.781 0.000 1.800 0.000 N1 C2 #6 C3 #7 N2 81 78 78 81 0 -0.301 0.000 0.000 7.000 0.000 N1 C2 #6 C3 #7 H2 81 78 78 5 0 179.799 0.000 0.000 7.000 0.000 N1 C4 #8 N2 #4 C3 81 80 81 78 0 -0.099 0.000 0.000 4.000 0.000 N1 C4 #8 N2 #4 C6 81 80 81 1 0 -179.632 0.000 0.000 4.000 0.000 N2 C3 #7 C2 #6 H1 81 78 78 5 0 179.790 0.000 0.000 7.000 0.000 N2 C4 #8 N1 #3 C2 81 80 81 78 0 -0.094 0.000 0.000 4.000 0.000 N2 C4 #8 N1 #3 C5 81 80 81 1 0 -179.633 0.000 0.000 4.000 0.000 C1 C4 #8 N1 #3 C2 41 80 81 78 0 179.901 0.000 0.000 4.000 0.000 C1 C4 #8 N1 #3 C5 41 80 81 1 0 0.361 0.000 0.000 4.000 0.000 C1 C4 #8 N2 #4 C3 41 80 81 78 0 179.907 0.000 0.000 4.000 0.000 C1 C4 #8 N2 #4 C6 41 80 81 1 0 0.373 0.000 0.000 4.000 0.000 C2 N1 #3 C5 #9 H3 78 81 1 5 0 10.538 0.000 0.000 0.000 0.000 C2 N1 #3 C5 #9 H4 78 81 1 5 0 -108.918 0.000 0.000 0.000 0.000 C2 N1 #3 C5 #9 H5 78 81 1 5 0 129.930 0.000 0.000 0.000 0.000 C2 C3 #7 N2 #4 C4 78 78 81 80 0 0.253 0.000 0.000 4.000 0.000 C2 C3 #7 N2 #4 C6 78 78 81 1 0 179.769 0.000 0.000 4.000 0.000 C3 N2 #4 C6 #10 H6 78 81 1 5 0 10.547 0.000 0.000 0.000 0.000 C3 N2 #4 C6 #10 H7 78 81 1 5 0 -108.911 0.000 0.000 0.000 0.000 C3 N2 #4 C6 #10 H8 78 81 1 5 0 129.925 0.000 0.000 0.000 0.000 C3 C2 #6 N1 #3 C4 78 78 81 80 0 0.250 0.000 0.000 4.000 0.000 C3 C2 #6 N1 #3 C5 78 78 81 1 0 179.772 0.000 0.000 4.000 0.000 C4 N1 #3 C2 #6 H1 80 81 78 5 0 -179.826 0.000 0.000 4.000 0.000 C4 N1 #3 C5 #9 H3 80 81 1 5 0 -170.001 0.000 0.000 0.000 0.000 C4 N1 #3 C5 #9 H4 80 81 1 5 0 70.544 0.000 0.000 0.000 0.000 C4 N1 #3 C5 #9 H5 80 81 1 5 0 -50.609 0.000 0.000 0.000 0.000 C4 N2 #4 C3 #7 H2 80 81 78 5 0 -179.830 0.000 0.000 4.000 0.000 C4 N2 #4 C6 #10 H6 80 81 1 5 0 -169.999 0.000 0.000 0.000 0.000 C4 N2 #4 C6 #10 H7 80 81 1 5 0 70.543 0.000 0.000 0.000 0.000 C4 N2 #4 C6 #10 H8 80 81 1 5 0 -50.620 0.000 0.000 0.000 0.000 C5 N1 #3 C2 #6 H1 1 81 78 5 0 -0.303 0.000 0.000 4.000 0.000 C6 N2 #4 C3 #7 H2 1 81 78 5 0 -0.313 0.000 0.000 4.000 0.000 H1 C2 #6 C3 #7 H2 5 78 78 5 0 -0.110 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.1271 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 62.859 6.686 23.061 -16.375 49.048 7.125 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 S1 #1 3.499 0.511 1.348 -0.837 40.212 4.323 0.106 N1 #3 S2 #2 3.594 0.295 0.998 -0.704 39.161 4.323 0.106 N2 #4 S1 #1 3.594 0.295 0.999 -0.704 39.161 4.323 0.106 N2 #4 S2 #2 3.499 0.511 1.348 -0.837 40.211 4.323 0.106 C2 #6 S1 #1 4.618 -0.122 0.085 -0.207 -10.672 4.478 0.127 C2 #6 S2 #2 4.665 -0.119 0.075 -0.194 -10.565 4.478 0.127 C2 #6 C1 #5 3.685 -0.017 0.250 -0.266 9.283 4.095 0.067 C3 #7 S1 #1 4.665 -0.119 0.075 -0.194 -10.565 4.478 0.127 C3 #7 S2 #2 4.618 -0.122 0.085 -0.207 -10.671 4.478 0.127 C3 #7 C1 #5 3.685 -0.017 0.250 -0.266 9.283 4.095 0.067 C5 #9 S1 #1 3.739 0.175 0.843 -0.667 -33.789 4.393 0.117 C5 #9 S2 #2 3.944 -0.024 0.448 -0.472 -32.053 4.393 0.117 C5 #9 N2 #4 3.581 -0.054 0.153 -0.207 -26.932 3.819 0.068 C5 #9 C1 #5 3.059 0.704 1.427 -0.723 28.657 3.961 0.068 C5 #9 C3 #7 3.625 0.000 0.285 -0.285 6.967 4.075 0.067 C6 #10 S1 #1 3.944 -0.024 0.448 -0.472 -32.053 4.393 0.117 C6 #10 S2 #2 3.739 0.175 0.843 -0.667 -33.789 4.393 0.117 C6 #10 N1 #3 3.581 -0.054 0.153 -0.207 -26.932 3.819 0.068 C6 #10 C1 #5 3.059 0.704 1.427 -0.723 28.657 3.961 0.068 C6 #10 C2 #6 3.625 0.000 0.285 -0.285 6.967 4.075 0.067 H1 #11 N2 #4 3.271 -0.031 0.055 -0.086 -8.593 3.409 0.033 H1 #11 C4 #8 3.243 -0.013 0.094 -0.106 6.853 3.563 0.029 H1 #11 C5 #9 2.780 0.291 0.590 -0.299 6.786 3.599 0.028 H2 #12 N1 #3 3.271 -0.031 0.055 -0.086 -8.593 3.409 0.033 H2 #12 C4 #8 3.243 -0.013 0.094 -0.106 6.853 3.563 0.029 H2 #12 C6 #10 2.780 0.291 0.590 -0.299 6.786 3.599 0.028 H2 #12 H1 #11 2.854 -0.020 0.036 -0.056 1.930 2.970 0.022 H3 #13 C2 #6 2.658 0.858 1.346 -0.488 0.000 3.793 0.025 H3 #13 C3 #7 3.957 -0.023 0.014 -0.037 0.000 3.793 0.025 H3 #13 C4 #8 3.362 -0.024 0.060 -0.084 0.000 3.563 0.029 H3 #13 H1 #11 2.461 0.064 0.211 -0.146 0.000 2.970 0.022 H4 #14 S1 #1 3.321 0.252 0.587 -0.334 0.000 4.182 0.037 H4 #14 S2 #2 4.321 -0.036 0.025 -0.060 0.000 4.182 0.037 H4 #14 C1 #5 3.172 0.014 0.147 -0.133 0.000 3.633 0.027 H4 #14 C2 #6 3.162 0.064 0.224 -0.160 0.000 3.793 0.025 H4 #14 C4 #8 2.860 0.162 0.402 -0.240 0.000 3.563 0.029 H5 #15 S1 #1 3.799 -0.016 0.124 -0.140 0.000 4.182 0.037 H5 #15 S2 #2 3.360 0.206 0.515 -0.310 0.000 4.182 0.037 H5 #15 C1 #5 2.917 0.154 0.382 -0.228 0.000 3.633 0.027 H5 #15 C2 #6 3.281 0.020 0.146 -0.126 0.000 3.793 0.025 H5 #15 C4 #8 2.743 0.313 0.627 -0.314 0.000 3.563 0.029 H6 #16 C2 #6 3.957 -0.023 0.014 -0.037 0.000 3.793 0.025 H6 #16 C3 #7 2.658 0.858 1.346 -0.488 0.000 3.793 0.025 H6 #16 C4 #8 3.362 -0.024 0.060 -0.084 0.000 3.563 0.029 H6 #16 H2 #12 2.461 0.064 0.211 -0.146 0.000 2.970 0.022 H7 #17 S1 #1 4.321 -0.036 0.025 -0.060 0.000 4.182 0.037 H7 #17 S2 #2 3.321 0.252 0.587 -0.334 0.000 4.182 0.037 H7 #17 C1 #5 3.172 0.014 0.147 -0.133 0.000 3.633 0.027 H7 #17 C3 #7 3.162 0.064 0.224 -0.160 0.000 3.793 0.025 H7 #17 C4 #8 2.859 0.162 0.402 -0.240 0.000 3.563 0.029 H8 #18 S1 #1 3.360 0.206 0.515 -0.310 0.000 4.182 0.037 H8 #18 S2 #2 3.799 -0.016 0.124 -0.140 0.000 4.182 0.037 H8 #18 C1 #5 2.917 0.154 0.382 -0.228 0.000 3.633 0.027 H8 #18 C3 #7 3.281 0.020 0.146 -0.126 0.000 3.793 0.025 H8 #18 C4 #8 2.743 0.314 0.627 -0.314 0.000 3.563 0.029 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-CYANO-3,3-DIMETHYL-2-THIATRICYCLO(3.2.1.1-6,8-)NONANE 2,2 981051418 New Structure Name/Conformational Index: KARYAD RING 1 HAS 3 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 O1 #2 O2S O2 #3 O2S N1 #4 NSP C1 #5 CR C2 #6 CR C3 #7 CR C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CSP C10 #14 CR C11 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 42 C1 #5 1 C2 #6 1 C3 #7 1 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 4 C10 #14 1 C11 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.090 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.557 C1 #5 0.305 C2 #6 0.105 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.357 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 31.61639 Bond Stretching 4.30975 Angle Bending 21.82057 Out-of-Plane Bending 0.00000 Stretch-Bend -1.48195 Bond Torsion Rotatable Bonds 0.08792 Ring Bonds 6.03679 Total Torsion 6.12470 Nonbonded vdW Repulsion 55.40981 vdW Attraction -36.41728 Net vdW 18.99253 Electrostatic -18.14922 RMS gradient = 3.06E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.450 1.450 0.000 0.000 10.748 S1 #1 O2 #3 18 32 0 1.449 1.450 -0.001 0.000 10.748 S1 #1 C1 #5 18 1 0 1.791 1.772 0.019 0.085 3.258 S1 #1 C2 #6 18 1 0 1.826 1.772 0.054 0.604 3.258 N1 #4 C9 #13 42 4 0 1.161 1.160 0.001 0.001 16.582 C1 #5 C6 #10 1 1 0 1.545 1.508 0.037 0.384 4.258 C1 #5 C7 #11 1 1 0 1.552 1.508 0.044 0.535 4.258 C1 #5 C9 #13 1 4 0 1.458 1.459 -0.001 0.000 4.707 C2 #6 C3 #7 1 1 0 1.547 1.508 0.039 0.441 4.258 C2 #6 C10 #14 1 1 0 1.531 1.508 0.023 0.155 4.258 C2 #6 C11 #15 1 1 0 1.542 1.508 0.034 0.337 4.258 C3 #7 C4 #8 1 1 0 1.550 1.508 0.042 0.493 4.258 C3 #7 C7 #11 1 1 0 1.552 1.508 0.044 0.533 4.258 C3 #7 H1 #16 1 5 0 1.098 1.093 0.005 0.007 4.766 C4 #8 C5 #9 1 1 0 1.539 1.508 0.031 0.269 4.258 C4 #8 H2 #17 1 5 0 1.092 1.093 -0.001 0.001 4.766 C4 #8 H3 #18 1 5 0 1.097 1.093 0.004 0.004 4.766 C5 #9 C6 #10 1 1 0 1.539 1.508 0.031 0.280 4.258 C5 #9 C8 #12 1 1 0 1.524 1.508 0.016 0.077 4.258 C5 #9 H4 #19 1 5 0 1.092 1.093 -0.001 0.001 4.766 C6 #10 H5 #20 1 5 0 1.098 1.093 0.005 0.008 4.766 C6 #10 H6 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #11 C8 #12 1 1 0 1.524 1.508 0.016 0.079 4.258 C7 #11 H7 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #12 H8 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #12 H9 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #14 H10 #25 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #14 H11 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #14 H12 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #15 H13 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #15 H14 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #15 H15 #30 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 4.3098 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.253 120.924 -0.671 0.016 1.569 O1 S1 #1 C1 32 18 1 0 109.490 107.066 2.424 0.183 1.446 O1 S1 #1 C2 32 18 1 0 109.047 107.066 1.981 0.123 1.446 O2 S1 #1 C1 32 18 1 0 110.362 107.066 3.296 0.336 1.446 O2 S1 #1 C2 32 18 1 0 108.474 107.066 1.408 0.062 1.446 C1 S1 #1 C2 1 18 1 0 96.610 101.166 -4.556 0.577 1.230 S1 C1 #5 C6 18 1 1 0 114.177 109.315 4.862 0.547 1.093 S1 C1 #5 C7 18 1 1 0 105.644 109.315 -3.671 0.331 1.093 S1 C1 #5 C9 18 1 4 0 108.263 105.351 2.912 0.216 1.187 C6 C1 #5 C7 1 1 1 0 102.418 109.608 -7.190 1.013 0.851 C6 C1 #5 C9 1 1 4 0 112.643 110.265 2.378 0.123 1.006 C7 C1 #5 C9 1 1 4 0 113.512 110.265 3.247 0.227 1.006 S1 C2 #6 C3 18 1 1 0 103.928 109.315 -5.387 0.721 1.093 S1 C2 #6 C10 18 1 1 0 111.566 109.315 2.251 0.119 1.093 S1 C2 #6 C11 18 1 1 0 109.777 109.315 0.462 0.005 1.093 C3 C2 #6 C10 1 1 1 0 114.062 109.608 4.454 0.359 0.851 C3 C2 #6 C11 1 1 1 0 109.453 109.608 -0.155 0.000 0.851 C10 C2 #6 C11 1 1 1 0 107.984 109.608 -1.624 0.050 0.851 C2 C3 #7 C4 1 1 1 0 117.676 109.608 8.068 1.146 0.851 C2 C3 #7 C7 1 1 1 0 106.999 109.608 -2.609 0.129 0.851 C2 C3 #7 H1 1 1 5 0 110.679 110.549 0.130 0.000 0.636 C4 C3 #7 C7 1 1 1 0 101.775 109.608 -7.833 1.207 0.851 C4 C3 #7 H1 1 1 5 0 108.395 110.549 -2.154 0.066 0.636 C7 C3 #7 H1 1 1 5 0 110.928 110.549 0.379 0.002 0.636 C3 C4 #8 C5 1 1 1 0 103.443 109.608 -6.165 0.740 0.851 C3 C4 #8 H2 1 1 5 0 114.927 110.549 4.378 0.259 0.636 C3 C4 #8 H3 1 1 5 0 109.338 110.549 -1.211 0.021 0.636 C5 C4 #8 H2 1 1 5 0 111.450 110.549 0.901 0.011 0.636 C5 C4 #8 H3 1 1 5 0 109.934 110.549 -0.615 0.005 0.636 H2 C4 #8 H3 5 1 5 0 107.677 108.836 -1.159 0.015 0.516 C4 C5 #9 C6 1 1 1 0 108.807 109.608 -0.801 0.012 0.851 C4 C5 #9 C8 1 1 1 0 102.356 109.608 -7.252 1.031 0.851 C4 C5 #9 H4 1 1 5 0 113.843 110.549 3.294 0.148 0.636 C6 C5 #9 C8 1 1 1 0 101.626 109.608 -7.982 1.255 0.851 C6 C5 #9 H4 1 1 5 0 113.599 110.549 3.050 0.127 0.636 C8 C5 #9 H4 1 1 5 0 115.367 110.549 4.818 0.313 0.636 C1 C6 #10 C5 1 1 1 0 102.606 109.608 -7.002 0.959 0.851 C1 C6 #10 H5 1 1 5 0 111.453 110.549 0.904 0.011 0.636 C1 C6 #10 H6 1 1 5 0 114.889 110.549 4.340 0.255 0.636 C5 C6 #10 H5 1 1 5 0 109.038 110.549 -1.511 0.032 0.636 C5 C6 #10 H6 1 1 5 0 111.515 110.549 0.966 0.013 0.636 H5 C6 #10 H6 5 1 5 0 107.251 108.836 -1.585 0.029 0.516 C1 C7 #11 C3 1 1 1 0 103.768 109.608 -5.840 0.662 0.851 C1 C7 #11 C8 1 1 1 0 104.300 109.608 -5.308 0.545 0.851 C1 C7 #11 H7 1 1 5 0 115.421 110.549 4.872 0.320 0.636 C3 C7 #11 C8 1 1 1 0 102.705 109.608 -6.903 0.932 0.851 C3 C7 #11 H7 1 1 5 0 114.253 110.549 3.704 0.186 0.636 C8 C7 #11 H7 1 1 5 0 114.871 110.549 4.322 0.253 0.636 C5 C8 #12 C7 1 1 1 0 93.710 109.608 -15.898 5.239 0.851 C5 C8 #12 H8 1 1 5 0 113.178 110.549 2.629 0.095 0.636 C5 C8 #12 H9 1 1 5 0 113.284 110.549 2.735 0.102 0.636 C7 C8 #12 H8 1 1 5 0 113.083 110.549 2.534 0.088 0.636 C7 C8 #12 H9 1 1 5 0 113.236 110.549 2.687 0.099 0.636 H8 C8 #12 H9 5 1 5 0 109.667 108.836 0.831 0.008 0.516 N1 C9 #13 C1 42 4 1 0 175.566 180.000 -4.434 0.199 0.463 C2 C10 #14 H10 1 1 5 0 110.718 110.549 0.169 0.000 0.636 C2 C10 #14 H11 1 1 5 0 110.891 110.549 0.342 0.002 0.636 C2 C10 #14 H12 1 1 5 0 113.061 110.549 2.512 0.086 0.636 H10 C10 #14 H11 5 1 5 0 107.841 108.836 -0.995 0.011 0.516 H10 C10 #14 H12 5 1 5 0 106.327 108.836 -2.509 0.072 0.516 H11 C10 #14 H12 5 1 5 0 107.752 108.836 -1.084 0.013 0.516 C2 C11 #15 H13 1 1 5 0 110.898 110.549 0.349 0.002 0.636 C2 C11 #15 H14 1 1 5 0 112.226 110.549 1.677 0.039 0.636 C2 C11 #15 H15 1 1 5 0 111.144 110.549 0.595 0.005 0.636 H13 C11 #15 H14 5 1 5 0 107.614 108.836 -1.222 0.017 0.516 H13 C11 #15 H15 5 1 5 0 107.555 108.836 -1.281 0.019 0.516 H14 C11 #15 H15 5 1 5 0 107.183 108.836 -1.653 0.031 0.516 TOTAL ANGLE STRAIN ENERGY = 21.8206 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.253 -0.671 0.000 0.000 0.404 O2 S1 #1 O1 32 18 32 0 120.253 -0.671 -0.001 0.000 0.404 O1 S1 #1 C1 32 18 1 0 109.490 2.424 0.000 0.000 0.390 C1 S1 #1 O1 1 18 32 0 109.490 2.424 0.019 -0.011 -0.091 O1 S1 #1 C2 32 18 1 0 109.047 1.981 0.000 0.000 0.390 C2 S1 #1 O1 1 18 32 0 109.047 1.981 0.054 -0.024 -0.091 O2 S1 #1 C1 32 18 1 0 110.362 3.296 -0.001 -0.002 0.390 C1 S1 #1 O2 1 18 32 0 110.362 3.296 0.019 -0.015 -0.091 O2 S1 #1 C2 32 18 1 0 108.474 1.408 -0.001 -0.001 0.390 C2 S1 #1 O2 1 18 32 0 108.474 1.408 0.054 -0.017 -0.091 C1 S1 #1 C2 1 18 1 0 96.610 -4.556 0.019 -0.005 0.023 C2 S1 #1 C1 1 18 1 0 96.610 -4.556 0.054 -0.014 0.023 S1 C1 #5 C6 18 1 1 0 114.177 4.862 0.019 0.119 0.500 C6 C1 #5 S1 1 1 18 0 114.177 4.862 0.037 0.135 0.300 S1 C1 #5 C7 18 1 1 0 105.644 -3.671 0.019 -0.090 0.500 C7 C1 #5 S1 1 1 18 0 105.644 -3.671 0.044 -0.121 0.300 S1 C1 #5 C9 18 1 4 0 108.263 2.912 0.019 0.071 0.500 C9 C1 #5 S1 4 1 18 0 108.263 2.912 -0.001 -0.002 0.300 C6 C1 #5 C7 1 1 1 0 102.418 -7.190 0.037 -0.137 0.206 C7 C1 #5 C6 1 1 1 0 102.418 -7.190 0.044 -0.162 0.206 C6 C1 #5 C9 1 1 4 0 112.643 2.378 0.037 0.066 0.300 C9 C1 #5 C6 4 1 1 0 112.643 2.378 -0.001 -0.001 0.300 C7 C1 #5 C9 1 1 4 0 113.512 3.247 0.044 0.107 0.300 C9 C1 #5 C7 4 1 1 0 113.512 3.247 -0.001 -0.002 0.300 S1 C2 #6 C3 18 1 1 0 103.928 -5.387 0.054 -0.362 0.500 C3 C2 #6 S1 1 1 18 0 103.928 -5.387 0.039 -0.160 0.300 S1 C2 #6 C10 18 1 1 0 111.566 2.251 0.054 0.151 0.500 C10 C2 #6 S1 1 1 18 0 111.566 2.251 0.023 0.039 0.300 S1 C2 #6 C11 18 1 1 0 109.777 0.462 0.054 0.031 0.500 C11 C2 #6 S1 1 1 18 0 109.777 0.462 0.034 0.012 0.300 C3 C2 #6 C10 1 1 1 0 114.062 4.454 0.039 0.091 0.206 C10 C2 #6 C3 1 1 1 0 114.062 4.454 0.023 0.053 0.206 C3 C2 #6 C11 1 1 1 0 109.453 -0.155 0.039 -0.003 0.206 C11 C2 #6 C3 1 1 1 0 109.453 -0.155 0.034 -0.003 0.206 C10 C2 #6 C11 1 1 1 0 107.984 -1.624 0.023 -0.019 0.206 C11 C2 #6 C10 1 1 1 0 107.984 -1.624 0.034 -0.029 0.206 C2 C3 #7 C4 1 1 1 0 117.676 8.068 0.039 0.165 0.206 C4 C3 #7 C2 1 1 1 0 117.676 8.068 0.042 0.174 0.206 C2 C3 #7 C7 1 1 1 0 106.999 -2.609 0.039 -0.053 0.206 C7 C3 #7 C2 1 1 1 0 106.999 -2.609 0.044 -0.059 0.206 C2 C3 #7 H1 1 1 5 0 110.679 0.130 0.039 0.003 0.227 H1 C3 #7 C2 5 1 1 0 110.679 0.130 0.005 0.000 0.070 C4 C3 #7 C7 1 1 1 0 101.775 -7.833 0.042 -0.169 0.206 C7 C3 #7 C4 1 1 1 0 101.775 -7.833 0.044 -0.177 0.206 C4 C3 #7 H1 1 1 5 0 108.395 -2.154 0.042 -0.051 0.227 H1 C3 #7 C4 5 1 1 0 108.395 -2.154 0.005 -0.002 0.070 C7 C3 #7 H1 1 1 5 0 110.928 0.379 0.044 0.009 0.227 H1 C3 #7 C7 5 1 1 0 110.928 0.379 0.005 0.000 0.070 C3 C4 #8 C5 1 1 1 0 103.443 -6.165 0.042 -0.133 0.206 C5 C4 #8 C3 1 1 1 0 103.443 -6.165 0.031 -0.098 0.206 C3 C4 #8 H2 1 1 5 0 114.927 4.378 0.042 0.104 0.227 H2 C4 #8 C3 5 1 1 0 114.927 4.378 -0.001 -0.001 0.070 C3 C4 #8 H3 1 1 5 0 109.338 -1.211 0.042 -0.029 0.227 H3 C4 #8 C3 5 1 1 0 109.338 -1.211 0.004 -0.001 0.070 C5 C4 #8 H2 1 1 5 0 111.450 0.901 0.031 0.016 0.227 H2 C4 #8 C5 5 1 1 0 111.450 0.901 -0.001 0.000 0.070 C5 C4 #8 H3 1 1 5 0 109.934 -0.615 0.031 -0.011 0.227 H3 C4 #8 C5 5 1 1 0 109.934 -0.615 0.004 0.000 0.070 H2 C4 #8 H3 5 1 5 0 107.677 -1.159 -0.001 0.000 0.115 H3 C4 #8 H2 5 1 5 0 107.677 -1.159 0.004 -0.001 0.115 C4 C5 #9 C6 1 1 1 0 108.807 -0.801 0.031 -0.013 0.206 C6 C5 #9 C4 1 1 1 0 108.807 -0.801 0.031 -0.013 0.206 C4 C5 #9 C8 1 1 1 0 102.356 -7.252 0.031 -0.115 0.206 C8 C5 #9 C4 1 1 1 0 102.356 -7.252 0.016 -0.060 0.206 C4 C5 #9 H4 1 1 5 0 113.843 3.294 0.031 0.057 0.227 H4 C5 #9 C4 5 1 1 0 113.843 3.294 -0.001 -0.001 0.070 C6 C5 #9 C8 1 1 1 0 101.626 -7.982 0.031 -0.129 0.206 C8 C5 #9 C6 1 1 1 0 101.626 -7.982 0.016 -0.066 0.206 C6 C5 #9 H4 1 1 5 0 113.599 3.050 0.031 0.054 0.227 H4 C5 #9 C6 5 1 1 0 113.599 3.050 -0.001 -0.001 0.070 C8 C5 #9 H4 1 1 5 0 115.367 4.818 0.016 0.044 0.227 H4 C5 #9 C8 5 1 1 0 115.367 4.818 -0.001 -0.001 0.070 C1 C6 #10 C5 1 1 1 0 102.606 -7.002 0.037 -0.133 0.206 C5 C6 #10 C1 1 1 1 0 102.606 -7.002 0.031 -0.113 0.206 C1 C6 #10 H5 1 1 5 0 111.453 0.904 0.037 0.019 0.227 H5 C6 #10 C1 5 1 1 0 111.453 0.904 0.005 0.001 0.070 C1 C6 #10 H6 1 1 5 0 114.889 4.340 0.037 0.091 0.227 H6 C6 #10 C1 5 1 1 0 114.889 4.340 0.000 0.000 0.070 C5 C6 #10 H5 1 1 5 0 109.038 -1.511 0.031 -0.027 0.227 H5 C6 #10 C5 5 1 1 0 109.038 -1.511 0.005 -0.001 0.070 C5 C6 #10 H6 1 1 5 0 111.515 0.966 0.031 0.017 0.227 H6 C6 #10 C5 5 1 1 0 111.515 0.966 0.000 0.000 0.070 H5 C6 #10 H6 5 1 5 0 107.251 -1.585 0.005 -0.002 0.115 H6 C6 #10 H5 5 1 5 0 107.251 -1.585 0.000 0.000 0.115 C1 C7 #11 C3 1 1 1 0 103.768 -5.840 0.044 -0.132 0.206 C3 C7 #11 C1 1 1 1 0 103.768 -5.840 0.044 -0.132 0.206 C1 C7 #11 C8 1 1 1 0 104.300 -5.308 0.044 -0.120 0.206 C8 C7 #11 C1 1 1 1 0 104.300 -5.308 0.016 -0.045 0.206 C1 C7 #11 H7 1 1 5 0 115.421 4.872 0.044 0.121 0.227 H7 C7 #11 C1 5 1 1 0 115.421 4.872 0.000 0.000 0.070 C3 C7 #11 C8 1 1 1 0 102.705 -6.903 0.044 -0.156 0.206 C8 C7 #11 C3 1 1 1 0 102.705 -6.903 0.016 -0.058 0.206 C3 C7 #11 H7 1 1 5 0 114.253 3.704 0.044 0.092 0.227 H7 C7 #11 C3 5 1 1 0 114.253 3.704 0.000 0.000 0.070 C8 C7 #11 H7 1 1 5 0 114.871 4.322 0.016 0.040 0.227 H7 C7 #11 C8 5 1 1 0 114.871 4.322 0.000 0.000 0.070 C5 C8 #12 C7 1 1 1 0 93.710 -15.898 0.016 -0.132 0.206 C7 C8 #12 C5 1 1 1 0 93.710 -15.898 0.016 -0.134 0.206 C5 C8 #12 H8 1 1 5 0 113.178 2.629 0.016 0.024 0.227 H8 C8 #12 C5 5 1 1 0 113.178 2.629 0.002 0.001 0.070 C5 C8 #12 H9 1 1 5 0 113.284 2.735 0.016 0.025 0.227 H9 C8 #12 C5 5 1 1 0 113.284 2.735 0.002 0.001 0.070 C7 C8 #12 H8 1 1 5 0 113.083 2.534 0.016 0.024 0.227 H8 C8 #12 C7 5 1 1 0 113.083 2.534 0.002 0.001 0.070 C7 C8 #12 H9 1 1 5 0 113.236 2.687 0.016 0.025 0.227 H9 C8 #12 C7 5 1 1 0 113.236 2.687 0.002 0.001 0.070 H8 C8 #12 H9 5 1 5 0 109.667 0.831 0.002 0.000 0.115 H9 C8 #12 H8 5 1 5 0 109.667 0.831 0.002 0.000 0.115 C2 C10 #14 H10 1 1 5 0 110.718 0.169 0.023 0.002 0.227 H10 C10 #14 C2 5 1 1 0 110.718 0.169 0.003 0.000 0.070 C2 C10 #14 H11 1 1 5 0 110.891 0.342 0.023 0.004 0.227 H11 C10 #14 C2 5 1 1 0 110.891 0.342 0.002 0.000 0.070 C2 C10 #14 H12 1 1 5 0 113.061 2.512 0.023 0.033 0.227 H12 C10 #14 C2 5 1 1 0 113.061 2.512 0.000 0.000 0.070 H10 C10 #14 H11 5 1 5 0 107.841 -0.995 0.003 -0.001 0.115 H11 C10 #14 H10 5 1 5 0 107.841 -0.995 0.002 -0.001 0.115 H10 C10 #14 H12 5 1 5 0 106.327 -2.509 0.003 -0.002 0.115 H12 C10 #14 H10 5 1 5 0 106.327 -2.509 0.000 0.000 0.115 H11 C10 #14 H12 5 1 5 0 107.752 -1.084 0.002 -0.001 0.115 H12 C10 #14 H11 5 1 5 0 107.752 -1.084 0.000 0.000 0.115 C2 C11 #15 H13 1 1 5 0 110.898 0.349 0.034 0.007 0.227 H13 C11 #15 C2 5 1 1 0 110.898 0.349 0.003 0.000 0.070 C2 C11 #15 H14 1 1 5 0 112.226 1.677 0.034 0.033 0.227 H14 C11 #15 C2 5 1 1 0 112.226 1.677 0.002 0.001 0.070 C2 C11 #15 H15 1 1 5 0 111.144 0.595 0.034 0.012 0.227 H15 C11 #15 C2 5 1 1 0 111.144 0.595 0.003 0.000 0.070 H13 C11 #15 H14 5 1 5 0 107.614 -1.222 0.003 -0.001 0.115 H14 C11 #15 H13 5 1 5 0 107.614 -1.222 0.002 -0.001 0.115 H13 C11 #15 H15 5 1 5 0 107.555 -1.281 0.003 -0.001 0.115 H15 C11 #15 H13 5 1 5 0 107.555 -1.281 0.003 -0.001 0.115 H14 C11 #15 H15 5 1 5 0 107.183 -1.653 0.002 -0.001 0.115 H15 C11 #15 H14 5 1 5 0 107.183 -1.653 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.4819 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 C6 #10 C5 18 1 1 1 0 -105.715 0.260 0.000 0.000 0.300 S1 C1 #5 C6 #10 H5 18 1 1 5 0 137.733 0.240 0.000 0.000 0.300 S1 C1 #5 C6 #10 H6 18 1 1 5 0 15.486 0.253 0.000 0.000 0.300 S1 C1 #5 C7 #11 C3 18 1 1 1 5 40.748 0.185 0.200 -0.800 1.500 S1 C1 #5 C7 #11 C8 18 1 1 1 0 147.974 0.166 0.000 0.000 0.300 S1 C1 #5 C7 #11 H7 18 1 1 5 0 -85.035 0.111 0.000 0.000 0.300 S1 C2 #6 C3 #7 C4 18 1 1 1 0 -76.329 0.052 0.000 0.000 0.300 S1 C2 #6 C3 #7 C7 18 1 1 1 5 37.330 0.354 0.200 -0.800 1.500 S1 C2 #6 C3 #7 H1 18 1 1 5 0 158.303 0.087 0.000 0.000 0.300 S1 C2 #6 C10 #14 H10 18 1 1 5 0 -64.990 0.005 0.000 0.000 0.300 S1 C2 #6 C10 #14 H11 18 1 1 5 0 175.343 0.004 0.000 0.000 0.300 S1 C2 #6 C10 #14 H12 18 1 1 5 0 54.199 0.007 0.000 0.000 0.300 S1 C2 #6 C11 #15 H13 18 1 1 5 0 -176.332 0.003 0.000 0.000 0.300 S1 C2 #6 C11 #15 H14 18 1 1 5 0 -55.939 0.003 0.000 0.000 0.300 S1 C2 #6 C11 #15 H15 18 1 1 5 0 64.074 0.003 0.000 0.000 0.300 O1 S1 #1 C1 #5 C6 32 18 1 1 0 -18.560 0.078 0.000 0.000 0.100 O1 S1 #1 C1 #5 C7 32 18 1 1 0 -130.306 0.093 0.000 0.000 0.100 O1 S1 #1 C1 #5 C9 32 18 1 4 0 107.778 0.090 0.000 0.000 0.100 O1 S1 #1 C2 #6 C3 32 18 1 1 0 101.993 0.079 0.000 0.000 0.100 O1 S1 #1 C2 #6 C10 32 18 1 1 0 -21.354 0.072 0.000 0.000 0.100 O1 S1 #1 C2 #6 C11 32 18 1 1 0 -141.019 0.073 0.000 0.000 0.100 O2 S1 #1 C1 #5 C6 32 18 1 1 0 -153.100 0.042 0.000 0.000 0.100 O2 S1 #1 C1 #5 C7 32 18 1 1 0 95.153 0.063 0.000 0.000 0.100 O2 S1 #1 C1 #5 C9 32 18 1 4 0 -26.762 0.058 0.000 0.000 0.100 O2 S1 #1 C2 #6 C3 32 18 1 1 0 -125.374 0.098 0.000 0.000 0.100 O2 S1 #1 C2 #6 C10 32 18 1 1 0 111.278 0.095 0.000 0.000 0.100 O2 S1 #1 C2 #6 C11 32 18 1 1 0 -8.386 0.095 0.000 0.000 0.100 C1 S1 #1 C2 #6 C3 1 18 1 1 5 -11.293 0.102 0.000 0.000 0.112 C1 S1 #1 C2 #6 C10 1 18 1 1 0 -134.641 0.086 0.000 0.000 0.100 C1 S1 #1 C2 #6 C11 1 18 1 1 0 105.695 0.087 0.000 0.000 0.100 C1 C6 #10 C5 #9 C4 1 1 1 1 0 65.972 0.649 0.103 0.681 0.332 C1 C6 #10 C5 #9 C8 1 1 1 1 5 -41.537 0.129 0.144 -0.547 1.126 C1 C6 #10 C5 #9 H4 1 1 1 5 0 -166.091 0.006 0.639 -0.630 0.264 C1 C7 #11 C3 #7 C2 1 1 1 1 5 -51.137 -0.155 0.144 -0.547 1.126 C1 C7 #11 C3 #7 C4 1 1 1 1 0 72.909 0.725 0.103 0.681 0.332 C1 C7 #11 C3 #7 H1 1 1 1 5 0 -171.952 0.002 0.639 -0.630 0.264 C1 C7 #11 C8 #12 C5 1 1 1 1 5 -52.162 -0.178 0.144 -0.547 1.126 C1 C7 #11 C8 #12 H8 1 1 1 5 0 -169.315 0.004 0.639 -0.630 0.264 C1 C7 #11 C8 #12 H9 1 1 1 5 0 65.155 -0.060 0.639 -0.630 0.264 C2 S1 #1 C1 #5 C6 1 18 1 1 0 94.364 0.061 0.000 0.000 0.100 C2 S1 #1 C1 #5 C7 1 18 1 1 5 -17.383 0.090 0.000 0.000 0.112 C2 S1 #1 C1 #5 C9 1 18 1 4 0 -139.299 0.077 0.000 0.000 0.100 C2 C3 #7 C4 #8 C5 1 1 1 1 0 116.676 0.902 0.103 0.681 0.332 C2 C3 #7 C4 #8 H2 1 1 1 5 0 -5.038 0.892 0.639 -0.630 0.264 C2 C3 #7 C4 #8 H3 1 1 1 5 0 -126.234 -0.022 0.639 -0.630 0.264 C2 C3 #7 C7 #11 C8 1 1 1 1 0 -159.554 0.173 0.103 0.681 0.332 C2 C3 #7 C7 #11 H7 1 1 1 5 0 75.386 -0.149 0.639 -0.630 0.264 C3 C2 #6 C10 #14 H10 1 1 1 5 0 177.626 0.000 0.639 -0.630 0.264 C3 C2 #6 C10 #14 H11 1 1 1 5 0 57.959 0.037 0.639 -0.630 0.264 C3 C2 #6 C10 #14 H12 1 1 1 5 0 -63.185 -0.036 0.639 -0.630 0.264 C3 C2 #6 C11 #15 H13 1 1 1 5 0 -62.862 -0.032 0.639 -0.630 0.264 C3 C2 #6 C11 #15 H14 1 1 1 5 0 57.532 0.044 0.639 -0.630 0.264 C3 C2 #6 C11 #15 H15 1 1 1 5 0 177.545 0.000 0.639 -0.630 0.264 C3 C4 #8 C5 #9 C6 1 1 1 1 0 -71.816 0.713 0.103 0.681 0.332 C3 C4 #8 C5 #9 C8 1 1 1 1 5 35.194 0.361 0.144 -0.547 1.126 C3 C4 #8 C5 #9 H4 1 1 1 5 0 160.385 0.011 0.639 -0.630 0.264 C3 C7 #11 C1 #5 C6 1 1 1 1 0 -79.065 0.794 0.103 0.681 0.332 C3 C7 #11 C1 #5 C9 1 1 1 4 0 159.219 0.080 0.000 0.000 0.300 C3 C7 #11 C8 #12 C5 1 1 1 1 5 55.851 -0.249 0.144 -0.547 1.126 C3 C7 #11 C8 #12 H8 1 1 1 5 0 -61.301 -0.011 0.639 -0.630 0.264 C3 C7 #11 C8 #12 H9 1 1 1 5 0 173.169 0.002 0.639 -0.630 0.264 C4 C3 #7 C2 #6 C10 1 1 1 1 0 45.372 0.479 0.103 0.681 0.332 C4 C3 #7 C2 #6 C11 1 1 1 1 0 166.458 0.079 0.103 0.681 0.332 C4 C3 #7 C7 #11 C8 1 1 1 1 5 -35.508 0.349 0.144 -0.547 1.126 C4 C3 #7 C7 #11 H7 1 1 1 5 0 -160.568 0.011 0.639 -0.630 0.264 C4 C5 #9 C6 #10 H5 1 1 1 5 0 -175.758 0.001 0.639 -0.630 0.264 C4 C5 #9 C6 #10 H6 1 1 1 5 0 -57.513 0.044 0.639 -0.630 0.264 C4 C5 #9 C8 #12 C7 1 1 1 1 5 -55.464 -0.243 0.144 -0.547 1.126 C4 C5 #9 C8 #12 H8 1 1 1 5 0 61.610 -0.016 0.639 -0.630 0.264 C4 C5 #9 C8 #12 H9 1 1 1 5 0 -172.742 0.002 0.639 -0.630 0.264 C5 C4 #8 C3 #7 C7 1 1 1 1 5 0.154 1.270 0.144 -0.547 1.126 C5 C4 #8 C3 #7 H1 1 1 1 5 0 -116.837 -0.064 0.639 -0.630 0.264 C5 C6 #10 C1 #5 C7 1 1 1 1 5 7.959 1.211 0.144 -0.547 1.126 C5 C6 #10 C1 #5 C9 1 1 1 4 0 130.266 0.279 0.000 0.000 0.300 C5 C8 #12 C7 #11 H7 1 1 1 5 0 -179.494 0.000 0.639 -0.630 0.264 C6 C1 #5 C7 #11 C8 1 1 1 1 5 28.161 0.631 0.144 -0.547 1.126 C6 C1 #5 C7 #11 H7 1 1 1 5 0 155.152 0.015 0.639 -0.630 0.264 C6 C5 #9 C4 #8 H2 1 1 1 5 0 52.204 0.133 0.639 -0.630 0.264 C6 C5 #9 C4 #8 H3 1 1 1 5 0 171.514 0.003 0.639 -0.630 0.264 C6 C5 #9 C8 #12 C7 1 1 1 1 5 56.994 -0.267 0.144 -0.547 1.126 C6 C5 #9 C8 #12 H8 1 1 1 5 0 174.068 0.001 0.639 -0.630 0.264 C6 C5 #9 C8 #12 H9 1 1 1 5 0 -60.284 0.003 0.639 -0.630 0.264 C7 C1 #5 C6 #10 H5 1 1 1 5 0 -108.594 -0.107 0.639 -0.630 0.264 C7 C1 #5 C6 #10 H6 1 1 1 5 0 129.159 -0.012 0.639 -0.630 0.264 C7 C3 #7 C2 #6 C10 1 1 1 1 0 159.031 0.181 0.103 0.681 0.332 C7 C3 #7 C2 #6 C11 1 1 1 1 0 -79.883 0.803 0.103 0.681 0.332 C7 C3 #7 C4 #8 H2 1 1 1 5 0 -121.561 -0.042 0.639 -0.630 0.264 C7 C3 #7 C4 #8 H3 1 1 1 5 0 117.243 -0.062 0.639 -0.630 0.264 C7 C8 #12 C5 #9 H4 1 1 1 5 0 -179.647 0.000 0.639 -0.630 0.264 C8 C5 #9 C4 #8 H2 1 1 1 5 0 159.214 0.012 0.639 -0.630 0.264 C8 C5 #9 C4 #8 H3 1 1 1 5 0 -81.476 -0.174 0.639 -0.630 0.264 C8 C5 #9 C6 #10 H5 1 1 1 5 0 76.733 -0.156 0.639 -0.630 0.264 C8 C5 #9 C6 #10 H6 1 1 1 5 0 -165.022 0.007 0.639 -0.630 0.264 C8 C7 #11 C1 #5 C9 1 1 1 4 0 -93.555 0.178 0.000 0.000 0.300 C8 C7 #11 C3 #7 H1 1 1 1 5 0 79.631 -0.169 0.639 -0.630 0.264 C9 C1 #5 C6 #10 H5 4 1 1 5 0 13.714 0.263 0.000 0.000 0.300 C9 C1 #5 C6 #10 H6 4 1 1 5 0 -108.533 0.274 0.000 0.000 0.300 C9 C1 #5 C7 #11 H7 4 1 1 5 0 33.436 0.123 0.000 0.000 0.300 C10 C2 #6 C3 #7 H1 1 1 1 5 0 -79.997 -0.170 0.639 -0.630 0.264 C10 C2 #6 C11 #15 H13 1 1 1 5 0 61.838 -0.019 0.639 -0.630 0.264 C10 C2 #6 C11 #15 H14 1 1 1 5 0 -177.768 0.000 0.639 -0.630 0.264 C10 C2 #6 C11 #15 H15 1 1 1 5 0 -57.755 0.040 0.639 -0.630 0.264 C11 C2 #6 C3 #7 H1 1 1 1 5 0 41.089 0.348 0.639 -0.630 0.264 C11 C2 #6 C10 #14 H10 1 1 1 5 0 55.728 0.072 0.639 -0.630 0.264 C11 C2 #6 C10 #14 H11 1 1 1 5 0 -63.940 -0.046 0.639 -0.630 0.264 C11 C2 #6 C10 #14 H12 1 1 1 5 0 174.917 0.001 0.639 -0.630 0.264 H1 C3 #7 C4 #8 H2 5 1 1 5 0 121.449 -0.627 0.284 -1.386 0.314 H1 C3 #7 C4 #8 H3 5 1 1 5 0 0.253 0.598 0.284 -1.386 0.314 H1 C3 #7 C7 #11 H7 5 1 1 5 0 -45.429 -0.418 0.284 -1.386 0.314 H2 C4 #8 C5 #9 H4 5 1 1 5 0 -75.595 -1.073 0.284 -1.386 0.314 H3 C4 #8 C5 #9 H4 5 1 1 5 0 43.715 -0.364 0.284 -1.386 0.314 H4 C5 #9 C6 #10 H5 5 1 1 5 0 -47.821 -0.493 0.284 -1.386 0.314 H4 C5 #9 C6 #10 H6 5 1 1 5 0 70.423 -1.018 0.284 -1.386 0.314 H4 C5 #9 C8 #12 H8 5 1 1 5 0 -62.573 -0.883 0.284 -1.386 0.314 H4 C5 #9 C8 #12 H9 5 1 1 5 0 63.075 -0.893 0.284 -1.386 0.314 H7 C7 #11 C8 #12 H8 5 1 1 5 0 63.353 -0.899 0.284 -1.386 0.314 H7 C7 #11 C8 #12 H9 5 1 1 5 0 -62.177 -0.875 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 6.1247 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.931 18.993 55.410 -36.417 -18.149 0.088 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 S1 #1 3.647 -0.091 0.372 -0.462 -40.894 3.945 0.138 N1 #4 O2 #3 3.486 -0.048 0.191 -0.239 34.003 3.767 0.072 C3 #7 O1 #2 3.482 -0.039 0.203 -0.242 0.000 3.795 0.069 C3 #7 O2 #3 3.687 -0.067 0.099 -0.167 0.000 3.795 0.069 C4 #8 S1 #1 3.347 0.262 1.077 -0.815 0.000 3.968 0.135 C4 #8 O1 #2 3.601 -0.061 0.134 -0.194 0.000 3.795 0.069 C4 #8 C1 #5 2.869 1.517 2.567 -1.050 0.000 3.938 0.068 C5 #9 S1 #1 3.618 -0.064 0.427 -0.491 0.000 3.968 0.135 C5 #9 O1 #2 3.908 -0.067 0.047 -0.114 0.000 3.795 0.069 C5 #9 C2 #6 3.585 -0.031 0.219 -0.250 0.000 3.938 0.068 C6 #10 O1 #2 2.942 0.676 1.395 -0.719 0.000 3.795 0.069 C6 #10 O2 #3 3.978 -0.064 0.038 -0.101 0.000 3.795 0.069 C6 #10 N1 #4 3.493 -0.006 0.288 -0.293 0.000 3.914 0.070 C6 #10 C2 #6 3.550 -0.019 0.247 -0.267 0.000 3.938 0.068 C6 #10 C3 #7 2.960 1.026 1.887 -0.861 0.000 3.938 0.068 C7 #11 O1 #2 3.741 -0.069 0.083 -0.151 0.000 3.795 0.069 C7 #11 O2 #3 3.437 -0.025 0.238 -0.264 0.000 3.795 0.069 C7 #11 N1 #4 3.517 -0.015 0.265 -0.281 0.000 3.914 0.070 C8 #12 S1 #1 3.911 -0.134 0.162 -0.296 0.000 3.968 0.135 C8 #12 N1 #4 4.102 -0.065 0.038 -0.103 0.000 3.914 0.070 C8 #12 C2 #6 3.741 -0.060 0.130 -0.189 0.000 3.938 0.068 C9 #13 O1 #2 3.522 -0.011 0.255 -0.266 -16.183 3.930 0.065 C9 #13 O2 #3 2.825 1.709 2.809 -1.100 -20.107 3.930 0.065 C9 #13 C2 #6 3.880 -0.062 0.116 -0.178 2.380 4.053 0.067 C9 #13 C3 #7 3.754 -0.045 0.175 -0.221 0.000 4.053 0.067 C9 #13 C4 #8 4.284 -0.060 0.033 -0.093 0.000 4.053 0.067 C9 #13 C5 #9 3.556 0.024 0.337 -0.313 0.000 4.053 0.067 C9 #13 C8 #12 3.243 0.397 0.965 -0.569 0.000 4.053 0.067 C10 #14 O1 #2 2.908 0.801 1.575 -0.774 0.000 3.795 0.069 C10 #14 O2 #3 3.667 -0.066 0.107 -0.173 0.000 3.795 0.069 C10 #14 C1 #5 3.935 -0.068 0.068 -0.136 0.000 3.938 0.068 C10 #14 C4 #8 3.083 0.574 1.237 -0.663 0.000 3.938 0.068 C10 #14 C5 #9 4.352 -0.052 0.018 -0.070 0.000 3.938 0.068 C10 #14 C6 #10 4.402 -0.049 0.016 -0.065 0.000 3.938 0.068 C10 #14 C7 #11 3.863 -0.067 0.087 -0.154 0.000 3.938 0.068 C11 #15 O1 #2 3.877 -0.068 0.052 -0.120 0.000 3.795 0.069 C11 #15 O2 #3 2.815 1.238 2.191 -0.954 0.000 3.795 0.069 C11 #15 C1 #5 3.632 -0.043 0.187 -0.230 0.000 3.938 0.068 C11 #15 C4 #8 3.951 -0.068 0.065 -0.133 0.000 3.938 0.068 C11 #15 C7 #11 3.144 0.418 1.003 -0.585 0.000 3.938 0.068 C11 #15 C8 #12 4.547 -0.042 0.010 -0.053 0.000 3.938 0.068 C11 #15 C9 #13 4.454 -0.052 0.020 -0.072 0.000 4.053 0.067 H1 #16 S1 #1 3.635 -0.054 0.056 -0.110 0.000 3.643 0.054 H1 #16 C1 #5 3.425 -0.025 0.053 -0.078 0.000 3.599 0.028 H1 #16 C5 #9 3.132 0.017 0.156 -0.139 0.000 3.599 0.028 H1 #16 C8 #12 2.812 0.245 0.523 -0.278 0.000 3.599 0.028 H1 #16 C10 #14 3.010 0.068 0.247 -0.179 0.000 3.599 0.028 H1 #16 C11 #15 2.630 0.608 1.036 -0.427 0.000 3.599 0.028 H2 #17 S1 #1 3.282 -0.015 0.199 -0.214 0.000 3.643 0.054 H2 #17 O1 #2 3.102 -0.021 0.097 -0.118 0.000 3.368 0.034 H2 #17 C1 #5 3.229 -0.005 0.108 -0.114 0.000 3.599 0.028 H2 #17 C2 #6 2.757 0.328 0.644 -0.316 0.000 3.599 0.028 H2 #17 C6 #10 2.695 0.445 0.810 -0.365 0.000 3.599 0.028 H2 #17 C7 #11 3.205 -0.001 0.118 -0.119 0.000 3.599 0.028 H2 #17 C8 #12 3.347 -0.020 0.070 -0.090 0.000 3.599 0.028 H2 #17 C10 #14 2.717 0.400 0.747 -0.347 0.000 3.599 0.028 H2 #17 H1 #16 2.948 -0.022 0.024 -0.045 0.000 2.970 0.022 H3 #18 C1 #5 3.879 -0.024 0.011 -0.034 0.000 3.599 0.028 H3 #18 C2 #6 3.399 -0.024 0.058 -0.082 0.000 3.599 0.028 H3 #18 C6 #10 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H3 #18 C7 #11 3.129 0.018 0.158 -0.140 0.000 3.599 0.028 H3 #18 C8 #12 2.799 0.262 0.549 -0.286 0.000 3.599 0.028 H3 #18 C10 #14 3.631 -0.028 0.025 -0.053 0.000 3.599 0.028 H3 #18 H1 #16 2.259 0.278 0.531 -0.254 0.000 2.970 0.022 H4 #19 C1 #5 3.399 -0.024 0.058 -0.082 0.000 3.599 0.028 H4 #19 C3 #7 3.403 -0.024 0.057 -0.081 0.000 3.599 0.028 H4 #19 C7 #11 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028 H4 #19 H2 #17 2.680 -0.007 0.078 -0.084 0.000 2.970 0.022 H4 #19 H3 #18 2.472 0.058 0.200 -0.142 0.000 2.970 0.022 H5 #20 S1 #1 3.656 -0.054 0.052 -0.106 0.000 3.643 0.054 H5 #20 N1 #4 3.249 -0.014 0.094 -0.109 0.000 3.563 0.030 H5 #20 C4 #8 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H5 #20 C7 #11 3.086 0.033 0.185 -0.153 0.000 3.599 0.028 H5 #20 C8 #12 2.730 0.375 0.711 -0.336 0.000 3.599 0.028 H5 #20 C9 #13 2.544 1.274 1.900 -0.626 0.000 3.763 0.025 H5 #20 H4 #19 2.476 0.056 0.197 -0.141 0.000 2.970 0.022 H6 #21 S1 #1 2.834 0.506 1.059 -0.553 0.000 3.643 0.054 H6 #21 O1 #2 2.415 0.931 1.522 -0.591 0.000 3.368 0.034 H6 #21 C2 #6 3.696 -0.027 0.020 -0.047 0.000 3.599 0.028 H6 #21 C3 #7 3.413 -0.025 0.055 -0.079 0.000 3.599 0.028 H6 #21 C4 #8 2.738 0.360 0.690 -0.330 0.000 3.599 0.028 H6 #21 C7 #11 3.263 -0.011 0.096 -0.106 0.000 3.599 0.028 H6 #21 C8 #12 3.353 -0.021 0.068 -0.089 0.000 3.599 0.028 H6 #21 C9 #13 3.198 0.039 0.184 -0.145 0.000 3.763 0.025 H6 #21 H2 #17 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H6 #21 H4 #19 2.646 -0.001 0.090 -0.091 0.000 2.970 0.022 H7 #22 S1 #1 3.150 0.045 0.325 -0.279 0.000 3.643 0.054 H7 #22 O2 #3 3.481 -0.033 0.023 -0.055 0.000 3.368 0.034 H7 #22 N1 #4 3.473 -0.029 0.041 -0.070 0.000 3.563 0.030 H7 #22 C2 #6 2.908 0.140 0.364 -0.224 0.000 3.599 0.028 H7 #22 C4 #8 3.393 -0.023 0.059 -0.082 0.000 3.599 0.028 H7 #22 C5 #9 3.263 -0.011 0.095 -0.106 0.000 3.599 0.028 H7 #22 C6 #10 3.390 -0.023 0.060 -0.083 0.000 3.599 0.028 H7 #22 C9 #13 2.708 0.651 1.071 -0.421 0.000 3.763 0.025 H7 #22 C11 #15 3.000 0.073 0.257 -0.183 0.000 3.599 0.028 H7 #22 H1 #16 2.517 0.037 0.163 -0.127 0.000 2.970 0.022 H8 #23 C1 #5 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028 H8 #23 C3 #7 2.666 0.513 0.904 -0.391 0.000 3.599 0.028 H8 #23 C4 #8 2.655 0.539 0.941 -0.402 0.000 3.599 0.028 H8 #23 C6 #10 3.382 -0.023 0.062 -0.084 0.000 3.599 0.028 H8 #23 H1 #16 2.640 0.000 0.093 -0.093 0.000 2.970 0.022 H8 #23 H3 #18 2.636 0.001 0.095 -0.094 0.000 2.970 0.022 H8 #23 H4 #19 2.635 0.001 0.095 -0.094 0.000 2.970 0.022 H8 #23 H7 #22 2.632 0.002 0.097 -0.095 0.000 2.970 0.022 H9 #24 N1 #4 3.669 -0.029 0.020 -0.049 0.000 3.563 0.030 H9 #24 C1 #5 2.734 0.368 0.701 -0.333 0.000 3.599 0.028 H9 #24 C3 #7 3.406 -0.024 0.056 -0.080 0.000 3.599 0.028 H9 #24 C4 #8 3.390 -0.023 0.060 -0.083 0.000 3.599 0.028 H9 #24 C6 #10 2.631 0.605 1.031 -0.426 0.000 3.599 0.028 H9 #24 C9 #13 3.064 0.108 0.299 -0.191 0.000 3.763 0.025 H9 #24 H4 #19 2.639 0.000 0.094 -0.093 0.000 2.970 0.022 H9 #24 H5 #20 2.537 0.029 0.149 -0.120 0.000 2.970 0.022 H9 #24 H7 #22 2.627 0.003 0.099 -0.096 0.000 2.970 0.022 H10 #25 S1 #1 3.028 0.152 0.512 -0.361 0.000 3.643 0.054 H10 #25 O1 #2 3.041 -0.011 0.123 -0.134 0.000 3.368 0.034 H10 #25 O2 #3 3.575 -0.031 0.016 -0.047 0.000 3.368 0.034 H10 #25 C3 #7 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028 H10 #25 C11 #15 2.692 0.453 0.821 -0.368 0.000 3.599 0.028 H11 #26 S1 #1 3.757 -0.052 0.036 -0.089 0.000 3.643 0.054 H11 #26 C3 #7 2.833 0.218 0.483 -0.265 0.000 3.599 0.028 H11 #26 C4 #8 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028 H11 #26 C11 #15 2.762 0.319 0.631 -0.312 0.000 3.599 0.028 H11 #26 H1 #16 2.862 -0.020 0.034 -0.055 0.000 2.970 0.022 H11 #26 H2 #17 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H12 #27 S1 #1 2.969 0.230 0.639 -0.410 0.000 3.643 0.054 H12 #27 O1 #2 2.606 0.348 0.712 -0.364 0.000 3.368 0.034 H12 #27 C3 #7 2.904 0.143 0.369 -0.226 0.000 3.599 0.028 H12 #27 C4 #8 2.839 0.211 0.473 -0.262 0.000 3.599 0.028 H12 #27 C11 #15 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H12 #27 H2 #17 2.118 0.620 1.004 -0.383 0.000 2.970 0.022 H13 #28 S1 #1 3.744 -0.053 0.038 -0.091 0.000 3.643 0.054 H13 #28 C3 #7 2.795 0.269 0.558 -0.289 0.000 3.599 0.028 H13 #28 C7 #11 3.666 -0.028 0.022 -0.050 0.000 3.599 0.028 H13 #28 C10 #14 2.748 0.343 0.666 -0.323 0.000 3.599 0.028 H13 #28 H1 #16 2.466 0.062 0.207 -0.145 0.000 2.970 0.022 H13 #28 H10 #25 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022 H13 #28 H11 #26 2.570 0.017 0.128 -0.111 0.000 2.970 0.022 H14 #29 S1 #1 2.942 0.273 0.708 -0.435 0.000 3.643 0.054 H14 #29 O2 #3 2.712 0.182 0.463 -0.281 0.000 3.368 0.034 H14 #29 C1 #5 3.428 -0.025 0.052 -0.077 0.000 3.599 0.028 H14 #29 C3 #7 2.771 0.305 0.610 -0.306 0.000 3.599 0.028 H14 #29 C7 #11 2.839 0.210 0.472 -0.261 0.000 3.599 0.028 H14 #29 C9 #13 3.959 -0.023 0.013 -0.036 0.000 3.763 0.025 H14 #29 C10 #14 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H14 #29 H1 #16 2.865 -0.021 0.034 -0.055 0.000 2.970 0.022 H14 #29 H7 #22 2.349 0.155 0.352 -0.197 0.000 2.970 0.022 H15 #30 S1 #1 2.998 0.188 0.573 -0.384 0.000 3.643 0.054 H15 #30 O2 #3 2.691 0.208 0.504 -0.295 0.000 3.368 0.034 H15 #30 C3 #7 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028 H15 #30 C10 #14 2.718 0.399 0.745 -0.346 0.000 3.599 0.028 H15 #30 H10 #25 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H15 #30 H11 #26 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-CYANO-N-NITROTOLYLAMINE (AT 225 DEG.K) 981051418 New Structure Name/Conformational Index: KASBAH RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CR N1 #8 NC%N N2 #9 NO2 C8 #10 CSP N3 #11 NSP O1 #12 O2N O2 #13 O2N H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 1 N1 #8 43 N2 #9 45 C8 #10 4 N3 #11 42 O1 #12 32 O2 #13 32 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 N1 #8 0.000 N2 #9 0.000 C8 #10 0.000 N3 #11 0.000 O1 #12 0.000 O2 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.143 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.499 N1 #8 -0.548 N2 #9 1.106 C8 #10 0.683 N3 #11 -0.557 O1 #12 -0.520 O2 #13 -0.520 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.150 H6 #19 0.000 H7 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -77.62908 Bond Stretching 1.60416 Angle Bending 1.26023 Out-of-Plane Bending 0.02109 Stretch-Bend -0.06016 Bond Torsion Rotatable Bonds 1.83980 Ring Bonds 0.01319 Total Torsion 1.85298 Nonbonded vdW Repulsion 48.02774 vdW Attraction -22.30552 Net vdW 25.72222 Electrostatic -108.02961 RMS gradient = 2.70E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.403 1.374 0.029 0.322 5.573 C1 #1 C6 #6 37 37 0 1.402 1.374 0.028 0.305 5.573 C1 #1 C7 #7 37 1 0 1.513 1.486 0.027 0.255 4.957 C2 #2 C3 #3 37 37 0 1.395 1.374 0.021 0.176 5.573 C2 #2 H1 #14 37 5 0 1.088 1.084 0.004 0.007 5.306 C3 #3 C4 #4 37 37 0 1.393 1.374 0.019 0.145 5.573 C3 #3 H2 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #4 C5 #5 37 37 0 1.394 1.374 0.020 0.147 5.573 C4 #4 H3 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #5 C6 #6 37 37 0 1.396 1.374 0.022 0.180 5.573 C5 #5 H4 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #6 H5 #18 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #7 N1 #8 1 43 0 1.481 1.472 0.009 0.021 3.971 C7 #7 H6 #19 1 5 0 1.098 1.093 0.005 0.009 4.766 C7 #7 H7 #20 1 5 0 1.098 1.093 0.005 0.008 4.766 N1 #8 N2 #9 43 45 0 1.392 1.390 0.002 0.001 3.710 N1 #8 C8 #10 43 4 0 1.337 1.341 -0.004 0.007 6.947 N2 #9 O1 #12 45 32 0 1.232 1.233 -0.001 0.001 9.420 N2 #9 O2 #13 45 32 0 1.232 1.233 -0.001 0.000 9.420 C8 #10 N3 #11 4 42 0 1.159 1.160 -0.001 0.001 16.582 TOTAL BOND STRAIN ENERGY = 1.6042 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 119.063 119.977 -0.914 0.012 0.669 C2 C1 #1 C7 37 37 1 0 120.196 120.419 -0.223 0.001 0.803 C6 C1 #1 C7 37 37 1 0 120.723 120.419 0.304 0.002 0.803 C1 C2 #2 C3 37 37 37 0 120.407 119.977 0.430 0.003 0.669 C1 C2 #2 H1 37 37 5 0 120.570 120.571 -0.001 0.000 0.563 C3 C2 #2 H1 37 37 5 0 119.023 120.571 -1.548 0.030 0.563 C2 C3 #3 C4 37 37 37 0 120.052 119.977 0.075 0.000 0.669 C2 C3 #3 H2 37 37 5 0 120.050 120.571 -0.521 0.003 0.563 C4 C3 #3 H2 37 37 5 0 119.898 120.571 -0.673 0.006 0.563 C3 C4 #4 C5 37 37 37 0 120.013 119.977 0.036 0.000 0.669 C3 C4 #4 H3 37 37 5 0 120.000 120.571 -0.571 0.004 0.563 C5 C4 #4 H3 37 37 5 0 119.986 120.571 -0.585 0.004 0.563 C4 C5 #5 C6 37 37 37 0 120.116 119.977 0.139 0.000 0.669 C4 C5 #5 H4 37 37 5 0 119.877 120.571 -0.694 0.006 0.563 C6 C5 #5 H4 37 37 5 0 120.007 120.571 -0.564 0.004 0.563 C1 C6 #6 C5 37 37 37 0 120.347 119.977 0.370 0.002 0.669 C1 C6 #6 H5 37 37 5 0 120.800 120.571 0.229 0.001 0.563 C5 C6 #6 H5 37 37 5 0 118.852 120.571 -1.719 0.037 0.563 C1 C7 #7 N1 37 1 43 0 113.412 111.478 1.934 0.087 1.074 C1 C7 #7 H6 37 1 5 0 109.881 109.491 0.390 0.002 0.627 C1 C7 #7 H7 37 1 5 0 106.690 109.491 -2.801 0.110 0.627 N1 C7 #7 H6 43 1 5 0 109.174 109.083 0.091 0.000 0.692 N1 C7 #7 H7 43 1 5 0 110.941 109.083 1.858 0.052 0.692 H6 C7 #7 H7 5 1 5 0 106.499 108.836 -2.337 0.063 0.516 C7 N1 #8 N2 1 43 45 0 118.009 115.034 2.975 0.217 1.140 C7 N1 #8 C8 1 43 4 0 123.182 123.204 -0.022 0.000 0.927 N2 N1 #8 C8 45 43 4 0 113.513 112.373 1.140 0.035 1.253 N1 N2 #9 O1 43 45 32 0 117.093 113.711 3.382 0.378 1.545 N1 N2 #9 O2 43 45 32 0 115.500 113.711 1.789 0.107 1.545 O1 N2 #9 O2 32 45 32 0 127.390 128.036 -0.646 0.013 1.467 N1 C8 #10 N3 43 4 42 0 177.384 180.000 -2.616 0.081 0.541 TOTAL ANGLE STRAIN ENERGY = 1.2602 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 119.063 -0.914 0.029 0.028 -0.411 C6 C1 #1 C2 37 37 37 0 119.063 -0.914 0.028 0.027 -0.411 C2 C1 #1 C7 37 37 1 0 120.196 -0.223 0.029 -0.005 0.311 C7 C1 #1 C2 1 37 37 0 120.196 -0.223 0.027 -0.007 0.485 C6 C1 #1 C7 37 37 1 0 120.723 0.304 0.028 0.007 0.311 C7 C1 #1 C6 1 37 37 0 120.723 0.304 0.027 0.010 0.485 C1 C2 #2 C3 37 37 37 0 120.407 0.430 0.029 -0.013 -0.411 C3 C2 #2 C1 37 37 37 0 120.407 0.430 0.021 -0.009 -0.411 C1 C2 #2 H1 37 37 5 0 120.570 -0.001 0.029 0.000 0.250 H1 C2 #2 C1 5 37 37 0 120.570 -0.001 0.004 0.000 0.279 C3 C2 #2 H1 37 37 5 0 119.023 -1.548 0.021 -0.021 0.250 H1 C2 #2 C3 5 37 37 0 119.023 -1.548 0.004 -0.005 0.279 C2 C3 #3 C4 37 37 37 0 120.052 0.075 0.021 -0.002 -0.411 C4 C3 #3 C2 37 37 37 0 120.052 0.075 0.019 -0.002 -0.411 C2 C3 #3 H2 37 37 5 0 120.050 -0.521 0.021 -0.007 0.250 H2 C3 #3 C2 5 37 37 0 120.050 -0.521 0.003 -0.001 0.279 C4 C3 #3 H2 37 37 5 0 119.898 -0.673 0.019 -0.008 0.250 H2 C3 #3 C4 5 37 37 0 119.898 -0.673 0.003 -0.002 0.279 C3 C4 #4 C5 37 37 37 0 120.013 0.036 0.019 -0.001 -0.411 C5 C4 #4 C3 37 37 37 0 120.013 0.036 0.020 -0.001 -0.411 C3 C4 #4 H3 37 37 5 0 120.000 -0.571 0.019 -0.007 0.250 H3 C4 #4 C3 5 37 37 0 120.000 -0.571 0.003 -0.001 0.279 C5 C4 #4 H3 37 37 5 0 119.986 -0.585 0.020 -0.007 0.250 H3 C4 #4 C5 5 37 37 0 119.986 -0.585 0.003 -0.001 0.279 C4 C5 #5 C6 37 37 37 0 120.116 0.139 0.020 -0.003 -0.411 C6 C5 #5 C4 37 37 37 0 120.116 0.139 0.022 -0.003 -0.411 C4 C5 #5 H4 37 37 5 0 119.877 -0.694 0.020 -0.009 0.250 H4 C5 #5 C4 5 37 37 0 119.877 -0.694 0.003 -0.002 0.279 C6 C5 #5 H4 37 37 5 0 120.007 -0.564 0.022 -0.008 0.250 H4 C5 #5 C6 5 37 37 0 120.007 -0.564 0.003 -0.001 0.279 C1 C6 #6 C5 37 37 37 0 120.347 0.370 0.028 -0.011 -0.411 C5 C6 #6 C1 37 37 37 0 120.347 0.370 0.022 -0.008 -0.411 C1 C6 #6 H5 37 37 5 0 120.800 0.229 0.028 0.004 0.250 H5 C6 #6 C1 5 37 37 0 120.800 0.229 0.004 0.001 0.279 C5 C6 #6 H5 37 37 5 0 118.852 -1.719 0.022 -0.023 0.250 H5 C6 #6 C5 5 37 37 0 118.852 -1.719 0.004 -0.005 0.279 C1 C7 #7 N1 37 1 43 0 113.412 1.934 0.027 0.040 0.300 N1 C7 #7 C1 43 1 37 0 113.412 1.934 0.009 0.013 0.300 C1 C7 #7 H6 37 1 5 0 109.881 0.390 0.027 0.008 0.287 H6 C7 #7 C1 5 1 37 0 109.881 0.390 0.005 0.000 0.074 C1 C7 #7 H7 37 1 5 0 106.690 -2.801 0.027 -0.056 0.287 H7 C7 #7 C1 5 1 37 0 106.690 -2.801 0.005 -0.003 0.074 N1 C7 #7 H6 43 1 5 0 109.174 0.091 0.009 0.001 0.300 H6 C7 #7 N1 5 1 43 0 109.174 0.091 0.005 0.000 0.100 N1 C7 #7 H7 43 1 5 0 110.941 1.858 0.009 0.012 0.300 H7 C7 #7 N1 5 1 43 0 110.941 1.858 0.005 0.002 0.100 H6 C7 #7 H7 5 1 5 0 106.499 -2.337 0.005 -0.003 0.115 H7 C7 #7 H6 5 1 5 0 106.499 -2.337 0.005 -0.003 0.115 C7 N1 #8 N2 1 43 45 0 118.009 2.975 0.009 0.019 0.300 N2 N1 #8 C7 45 43 1 0 118.009 2.975 0.002 0.004 0.300 C7 N1 #8 C8 1 43 4 0 123.182 -0.022 0.009 0.000 0.300 C8 N1 #8 C7 4 43 1 0 123.182 -0.022 -0.004 0.000 0.300 N2 N1 #8 C8 45 43 4 0 113.513 1.140 0.002 0.001 0.300 C8 N1 #8 N2 4 43 45 0 113.513 1.140 -0.004 -0.003 0.300 N1 N2 #9 O1 43 45 32 0 117.093 3.382 0.002 0.004 0.300 O1 N2 #9 N1 32 45 43 0 117.093 3.382 -0.001 -0.003 0.300 N1 N2 #9 O2 43 45 32 0 115.500 1.789 0.002 0.002 0.300 O2 N2 #9 N1 32 45 43 0 115.500 1.789 -0.001 -0.001 0.300 O1 N2 #9 O2 32 45 32 0 127.390 -0.646 -0.001 0.001 0.300 O2 N2 #9 O1 32 45 32 0 127.390 -0.646 -0.001 0.000 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0602 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #7 37 37 37 1 -1.320 0.002 0.040 C2 C1 C7 C6 #6 37 37 1 37 1.335 0.002 0.040 C6 C1 C7 C2 #2 37 37 1 37 -1.342 0.002 0.040 C1 C2 C3 H1 #14 37 37 37 5 0.137 0.000 0.015 C1 C2 H1 C3 #3 37 37 5 37 -0.137 0.000 0.015 C3 C2 H1 C1 #1 37 37 5 37 0.135 0.000 0.015 C2 C3 C4 H2 #15 37 37 37 5 0.238 0.000 0.015 C2 C3 H2 C4 #4 37 37 5 37 -0.238 0.000 0.015 C4 C3 H2 C2 #2 37 37 5 37 0.238 0.000 0.015 C3 C4 C5 H3 #16 37 37 37 5 0.308 0.000 0.015 C3 C4 H3 C5 #5 37 37 5 37 -0.308 0.000 0.015 C5 C4 H3 C3 #3 37 37 5 37 0.308 0.000 0.015 C4 C5 C6 H4 #17 37 37 37 5 0.304 0.000 0.015 C4 C5 H4 C6 #6 37 37 5 37 -0.303 0.000 0.015 C6 C5 H4 C4 #4 37 37 5 37 0.304 0.000 0.015 C1 C6 C5 H5 #18 37 37 37 5 -0.349 0.000 0.015 C1 C6 H5 C5 #5 37 37 5 37 0.351 0.000 0.015 C5 C6 H5 C1 #1 37 37 5 37 -0.344 0.000 0.015 C7 N1 N2 C8 #10 1 43 45 4 -22.661 0.000 0.000 C7 N1 C8 N2 #9 1 43 4 45 23.980 0.000 0.000 N2 N1 C8 C7 #7 45 43 4 1 -21.774 0.000 0.000 N1 N2 O1 O2 #13 43 45 32 32 -1.229 0.005 0.150 N1 N2 O2 O1 #12 43 45 32 32 1.213 0.005 0.150 O1 N2 O2 N1 #8 32 45 32 43 -1.378 0.006 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0211 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 -0.253 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H2 37 37 37 5 0 -179.978 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.176 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H4 37 37 37 5 0 179.825 0.000 0.000 7.000 0.000 C1 C7 #7 N1 #8 N2 37 1 43 45 0 161.360 0.033 0.000 0.000 0.150 C1 C7 #7 N1 #8 C8 37 1 43 4 0 -46.049 0.019 0.000 0.000 0.150 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -0.524 0.001 0.000 7.000 0.000 C2 C1 #1 C6 #6 H5 37 37 37 5 0 179.069 0.002 0.000 7.000 0.000 C2 C1 #1 C7 #7 N1 37 37 1 43 0 -76.060 0.033 0.000 0.000 0.200 C2 C1 #1 C7 #7 H6 37 37 1 5 0 161.449 0.043 0.000 -0.420 0.391 C2 C1 #1 C7 #7 H7 37 37 1 5 0 46.380 -0.172 0.000 -0.420 0.391 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.102 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H3 37 37 37 5 0 -179.746 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.563 0.001 0.000 7.000 0.000 C3 C2 #2 C1 #1 C7 37 37 37 1 0 179.035 0.002 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.141 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H4 37 37 37 5 0 -179.509 0.001 0.000 7.000 0.000 C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.590 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H5 37 37 37 5 0 -179.425 0.001 0.000 7.000 0.000 C5 C4 #4 C3 #3 H2 37 37 37 5 0 179.623 0.000 0.000 7.000 0.000 C5 C6 #6 C1 #1 C7 37 37 37 1 0 -178.988 0.002 0.000 7.000 0.000 C6 C1 #1 C2 #2 H1 37 37 37 5 0 -179.278 0.001 0.000 7.000 0.000 C6 C1 #1 C7 #7 N1 37 37 1 43 0 102.387 0.160 0.000 0.000 0.200 C6 C1 #1 C7 #7 H6 37 37 1 5 0 -20.104 0.243 0.000 -0.420 0.391 C6 C1 #1 C7 #7 H7 37 37 1 5 0 -135.173 0.124 0.000 -0.420 0.391 C6 C5 #5 C4 #4 H3 37 37 37 5 0 179.785 0.000 0.000 7.000 0.000 C7 C1 #1 C2 #2 H1 1 37 37 5 0 -0.806 0.001 0.000 7.000 0.000 C7 C1 #1 C6 #6 H5 1 37 37 5 0 0.605 0.001 0.000 7.000 0.000 C7 N1 #8 N2 #9 O1 1 43 45 32 0 -179.518 0.000 0.000 3.600 0.000 C7 N1 #8 N2 #9 O2 1 43 45 32 0 -0.881 0.001 0.000 3.600 0.000 N2 N1 #8 C7 #7 H6 45 43 1 5 0 -75.758 0.024 0.000 0.000 0.150 N2 N1 #8 C7 #7 H7 45 43 1 5 0 41.308 0.033 0.000 0.000 0.150 C8 N1 #8 C7 #7 H6 4 43 1 5 0 76.833 0.027 0.000 0.000 0.150 C8 N1 #8 C7 #7 H7 4 43 1 5 0 -166.101 0.019 0.000 0.000 0.150 C8 N1 #8 N2 #9 O1 4 43 45 32 0 25.326 0.659 0.000 3.600 0.000 C8 N1 #8 N2 #9 O2 4 43 45 32 0 -156.036 0.594 0.000 3.600 0.000 H1 C2 #2 C3 #3 H2 5 37 37 5 0 -0.135 0.000 0.000 7.000 0.000 H2 C3 #3 C4 #4 H3 5 37 37 5 0 -0.021 0.000 0.000 7.000 0.000 H3 C4 #4 C5 #5 H4 5 37 37 5 0 0.135 0.000 0.000 7.000 0.000 H4 C5 #5 C6 #6 H5 5 37 37 5 0 0.224 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.8530 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -80.468 25.722 48.028 -22.306 -108.030 1.840 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.803 3.843 5.660 -1.816 1.879 4.193 0.068 C5 #5 C2 #2 2.789 4.037 5.913 -1.875 1.974 4.193 0.068 C6 #6 C3 #3 2.791 4.016 5.884 -1.869 1.973 4.193 0.068 C7 #7 C3 #3 3.814 -0.052 0.153 -0.205 -4.826 4.075 0.067 C7 #7 C4 #4 4.317 -0.060 0.032 -0.091 -5.694 4.075 0.067 C7 #7 C5 #5 3.818 -0.052 0.151 -0.204 -4.822 4.075 0.067 N1 #8 C2 #2 3.226 0.444 1.044 -0.599 6.246 4.055 0.068 N1 #8 C3 #3 4.488 -0.052 0.018 -0.070 6.012 4.055 0.068 N1 #8 C5 #5 4.656 -0.044 0.011 -0.055 5.798 4.055 0.068 N1 #8 C6 #6 3.456 0.097 0.481 -0.384 5.836 4.055 0.068 N2 #9 C1 #1 3.762 -0.036 0.212 -0.248 -10.368 4.115 0.069 N2 #9 C2 #2 4.378 -0.061 0.031 -0.092 -12.441 4.115 0.069 N2 #9 C6 #6 4.768 -0.043 0.010 -0.053 -11.434 4.115 0.069 C8 #10 C1 #1 2.990 1.849 3.018 -1.169 -8.030 4.174 0.068 C8 #10 C2 #2 3.716 -0.002 0.287 -0.289 -9.034 4.174 0.068 C8 #10 C3 #3 4.726 -0.047 0.013 -0.060 -7.125 4.174 0.068 C8 #10 C5 #5 4.598 -0.053 0.019 -0.072 -7.320 4.174 0.068 C8 #10 C6 #6 3.554 0.100 0.486 -0.386 -9.442 4.174 0.068 N3 #11 C1 #1 3.735 -0.042 0.191 -0.232 7.014 4.055 0.068 N3 #11 C2 #2 4.416 -0.055 0.022 -0.078 6.213 4.055 0.068 N3 #11 C6 #6 3.973 -0.067 0.088 -0.155 6.898 4.055 0.068 N3 #11 C7 #7 3.512 -0.014 0.269 -0.283 -19.442 3.914 0.070 N3 #11 N2 #9 3.322 0.163 0.614 -0.451 -45.509 3.962 0.072 O1 #12 C7 #7 3.576 -0.057 0.146 -0.203 -17.828 3.795 0.069 O1 #12 C8 #10 2.541 5.061 7.216 -2.155 -34.145 3.930 0.065 O1 #12 N3 #11 3.286 0.038 0.389 -0.351 28.833 3.767 0.072 O2 #13 C1 #1 4.086 -0.062 0.042 -0.104 5.992 3.955 0.064 O2 #13 C7 #7 2.625 2.773 4.263 -1.490 -24.169 3.795 0.069 O2 #13 C8 #10 3.356 0.087 0.451 -0.363 -25.972 3.930 0.065 H1 #14 C4 #4 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H1 #14 C5 #5 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H1 #14 C6 #6 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H1 #14 C7 #7 2.743 0.352 0.678 -0.326 6.677 3.599 0.028 H1 #14 N1 #8 3.213 -0.009 0.108 -0.117 -8.361 3.563 0.030 H1 #14 C8 #10 3.904 -0.024 0.016 -0.039 8.604 3.763 0.025 H2 #15 C1 #1 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025 H2 #15 C5 #5 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H2 #15 C6 #6 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H2 #15 H1 #14 2.468 0.061 0.205 -0.144 2.226 2.970 0.022 H3 #16 C1 #1 3.891 -0.024 0.018 -0.042 -1.814 3.793 0.025 H3 #16 C2 #2 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H3 #16 C6 #6 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #16 H2 #15 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H4 #17 C1 #1 3.412 -0.006 0.092 -0.098 -1.548 3.793 0.025 H4 #17 C2 #2 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H4 #17 C3 #3 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H4 #17 H3 #16 2.479 0.055 0.195 -0.140 2.216 2.970 0.022 H5 #18 C2 #2 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H5 #18 C3 #3 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H5 #18 C4 #4 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H5 #18 C7 #7 2.757 0.327 0.643 -0.316 6.643 3.599 0.028 H5 #18 N1 #8 3.619 -0.029 0.024 -0.054 -7.436 3.563 0.030 H5 #18 C8 #10 3.624 -0.024 0.040 -0.064 9.261 3.763 0.025 H5 #18 H4 #17 2.465 0.063 0.208 -0.145 2.229 2.970 0.022 H6 #19 C2 #2 3.411 -0.006 0.092 -0.098 0.000 3.793 0.025 H6 #19 C5 #5 4.023 -0.022 0.011 -0.033 0.000 3.793 0.025 H6 #19 C6 #6 2.638 0.931 1.444 -0.512 0.000 3.793 0.025 H6 #19 N2 #9 2.861 0.248 0.526 -0.278 0.000 3.667 0.028 H6 #19 C8 #10 2.902 0.266 0.536 -0.270 0.000 3.763 0.025 H6 #19 N3 #11 3.813 -0.026 0.012 -0.038 0.000 3.563 0.030 H6 #19 O2 #13 2.830 0.074 0.288 -0.214 0.000 3.368 0.034 H6 #19 H5 #18 2.426 0.087 0.248 -0.160 0.000 2.970 0.022 H7 #20 C2 #2 2.691 0.750 1.201 -0.451 0.000 3.793 0.025 H7 #20 C3 #3 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025 H7 #20 C6 #6 3.292 0.017 0.141 -0.124 0.000 3.793 0.025 H7 #20 N2 #9 2.656 0.668 1.115 -0.447 0.000 3.667 0.028 H7 #20 C8 #10 3.364 -0.003 0.101 -0.104 0.000 3.763 0.025 H7 #20 O2 #13 2.399 1.006 1.624 -0.618 0.000 3.368 0.034 H7 #20 H1 #14 2.576 0.016 0.125 -0.109 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (3,4-DIMETHOXYPHENYL)PROPIOLIC ACID 981051418 New Structure Name/Conformational Index: KASBOV RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CSP C8 #8 CSP C9 #9 COO C10 #10 CR C11 #11 CR O1 #12 OC=O O2 #13 O=CO O3 #14 OC=C O4 #15 OC=C H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HOCO H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 4 C8 #8 4 C9 #9 3 C10 #10 1 C11 #11 1 O1 #12 6 O2 #13 7 O3 #14 6 O4 #15 6 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 24 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 O1 #12 0.000 O2 #13 0.000 O3 #14 0.000 O4 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.073 C2 #2 -0.150 C3 #3 0.083 C4 #4 0.083 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.073 C8 #8 -0.105 C9 #9 0.825 C10 #10 0.280 C11 #11 0.280 O1 #12 -0.650 O2 #13 -0.570 O3 #14 -0.363 O4 #15 -0.363 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.500 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 7.17022 Bond Stretching 1.68233 Angle Bending 14.08562 Out-of-Plane Bending 0.00000 Stretch-Bend 0.20680 Bond Torsion Rotatable Bonds 1.60548 Ring Bonds 0.00000 Total Torsion 1.60548 Nonbonded vdW Repulsion 47.99128 vdW Attraction -22.58536 Net vdW 25.40592 Electrostatic -35.81593 RMS gradient = 3.02E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.397 1.374 0.023 0.211 5.573 C1 #1 C6 #6 37 37 0 1.394 1.374 0.020 0.148 5.573 C1 #1 C7 #7 37 4 1 1.430 1.424 0.006 0.016 5.445 C2 #2 C3 #3 37 37 0 1.400 1.374 0.026 0.261 5.573 C2 #2 H1 #16 37 5 0 1.085 1.084 0.001 0.000 5.306 C3 #3 C4 #4 37 37 0 1.411 1.374 0.037 0.511 5.573 C3 #3 O3 #14 37 6 0 1.374 1.376 -0.002 0.002 5.614 C4 #4 C5 #5 37 37 0 1.399 1.374 0.025 0.242 5.573 C4 #4 O4 #15 37 6 0 1.373 1.376 -0.003 0.004 5.614 C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.207 5.573 C5 #5 H2 #17 37 5 0 1.085 1.084 0.001 0.000 5.306 C6 #6 H3 #18 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #7 C8 #8 4 4 0 1.202 1.200 0.002 0.003 15.206 C8 #8 C9 #9 4 3 1 1.434 1.438 -0.004 0.007 5.135 C9 #9 O1 #12 3 6 0 1.345 1.355 -0.010 0.041 5.801 C9 #9 O2 #13 3 7 0 1.219 1.222 -0.003 0.010 12.950 C10 #10 O3 #14 1 6 0 1.420 1.418 0.002 0.002 5.047 C10 #10 H5 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #10 H6 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #10 H7 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #11 O4 #15 1 6 0 1.420 1.418 0.002 0.002 5.047 C11 #11 H8 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #11 H9 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #11 H10 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 O1 #12 H4 #19 6 24 0 0.979 0.981 -0.002 0.003 7.403 TOTAL BOND STRAIN ENERGY = 1.6823 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.067 119.977 0.090 0.000 0.669 C2 C1 #1 C7 37 37 4 1 120.011 119.614 0.397 0.003 0.906 C6 C1 #1 C7 37 37 4 1 119.922 119.614 0.308 0.002 0.906 C1 C2 #2 C3 37 37 37 0 120.266 119.977 0.289 0.001 0.669 C1 C2 #2 H1 37 37 5 0 118.380 120.571 -2.191 0.060 0.563 C3 C2 #2 H1 37 37 5 0 121.354 120.571 0.783 0.008 0.563 C2 C3 #3 C4 37 37 37 0 119.660 119.977 -0.317 0.001 0.669 C2 C3 #3 O3 37 37 6 0 124.366 116.495 7.871 1.242 0.968 C4 C3 #3 O3 37 37 6 0 115.974 116.495 -0.521 0.006 0.968 C3 C4 #4 C5 37 37 37 0 119.572 119.977 -0.405 0.002 0.669 C3 C4 #4 O4 37 37 6 0 116.048 116.495 -0.447 0.004 0.968 C5 C4 #4 O4 37 37 6 0 124.379 116.495 7.884 1.247 0.968 C4 C5 #5 C6 37 37 37 0 120.338 119.977 0.361 0.002 0.669 C4 C5 #5 H2 37 37 5 0 121.867 120.571 1.296 0.021 0.563 C6 C5 #5 H2 37 37 5 0 117.795 120.571 -2.776 0.097 0.563 C1 C6 #6 C5 37 37 37 0 120.097 119.977 0.120 0.000 0.669 C1 C6 #6 H3 37 37 5 0 120.455 120.571 -0.116 0.000 0.563 C5 C6 #6 H3 37 37 5 0 119.448 120.571 -1.123 0.016 0.563 C1 C7 #7 C8 37 4 4 1 179.983 180.000 -0.017 0.000 0.430 C7 C8 #8 C9 4 4 3 1 179.919 180.000 -0.081 0.000 0.427 C8 C9 #9 O1 4 3 6 1 114.065 111.750 2.315 0.147 1.269 C8 C9 #9 O2 4 3 7 1 123.534 120.852 2.682 0.174 1.126 O1 C9 #9 O2 6 3 7 0 122.401 124.425 -2.024 0.105 1.155 O3 C10 #10 H5 6 1 5 0 111.159 108.577 2.582 0.112 0.781 O3 C10 #10 H6 6 1 5 0 111.158 108.577 2.581 0.112 0.781 O3 C10 #10 H7 6 1 5 0 107.793 108.577 -0.784 0.011 0.781 H5 C10 #10 H6 5 1 5 0 111.251 108.836 2.415 0.065 0.516 H5 C10 #10 H7 5 1 5 0 107.644 108.836 -1.192 0.016 0.516 H6 C10 #10 H7 5 1 5 0 107.643 108.836 -1.193 0.016 0.516 O4 C11 #11 H8 6 1 5 0 111.165 108.577 2.588 0.113 0.781 O4 C11 #11 H9 6 1 5 0 111.163 108.577 2.586 0.112 0.781 O4 C11 #11 H10 6 1 5 0 107.796 108.577 -0.781 0.011 0.781 H8 C11 #11 H9 5 1 5 0 111.252 108.836 2.416 0.065 0.516 H8 C11 #11 H10 5 1 5 0 107.637 108.836 -1.199 0.016 0.516 H9 C11 #11 H10 5 1 5 0 107.634 108.836 -1.202 0.016 0.516 C9 O1 #12 H4 3 6 24 0 103.508 111.948 -8.440 0.964 0.583 C3 O3 #14 C10 37 6 1 0 117.717 102.846 14.871 4.671 1.075 C4 O4 #15 C11 37 6 1 0 117.678 102.846 14.832 4.647 1.075 TOTAL ANGLE STRAIN ENERGY = 14.0856 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.067 0.090 0.023 -0.002 -0.411 C6 C1 #1 C2 37 37 37 0 120.067 0.090 0.020 -0.002 -0.411 C2 C1 #1 C7 37 37 4 1 120.011 0.397 0.023 0.007 0.300 C7 C1 #1 C2 4 37 37 1 120.011 0.397 0.006 0.002 0.300 C6 C1 #1 C7 37 37 4 1 119.922 0.308 0.020 0.005 0.300 C7 C1 #1 C6 4 37 37 1 119.922 0.308 0.006 0.001 0.300 C1 C2 #2 C3 37 37 37 0 120.266 0.289 0.023 -0.007 -0.411 C3 C2 #2 C1 37 37 37 0 120.266 0.289 0.026 -0.008 -0.411 C1 C2 #2 H1 37 37 5 0 118.380 -2.191 0.023 -0.032 0.250 H1 C2 #2 C1 5 37 37 0 118.380 -2.191 0.001 -0.001 0.279 C3 C2 #2 H1 37 37 5 0 121.354 0.783 0.026 0.013 0.250 H1 C2 #2 C3 5 37 37 0 121.354 0.783 0.001 0.001 0.279 C2 C3 #3 C4 37 37 37 0 119.660 -0.317 0.026 0.009 -0.411 C4 C3 #3 C2 37 37 37 0 119.660 -0.317 0.037 0.012 -0.411 C2 C3 #3 O3 37 37 6 0 124.366 7.871 0.026 0.176 0.339 O3 C3 #3 C2 6 37 37 0 124.366 7.871 -0.002 -0.037 0.830 C4 C3 #3 O3 37 37 6 0 115.974 -0.521 0.037 -0.016 0.339 O3 C3 #3 C4 6 37 37 0 115.974 -0.521 -0.002 0.002 0.830 C3 C4 #4 C5 37 37 37 0 119.572 -0.405 0.037 0.015 -0.411 C5 C4 #4 C3 37 37 37 0 119.572 -0.405 0.025 0.011 -0.411 C3 C4 #4 O4 37 37 6 0 116.048 -0.447 0.037 -0.014 0.339 O4 C4 #4 C3 6 37 37 0 116.048 -0.447 -0.003 0.003 0.830 C5 C4 #4 O4 37 37 6 0 124.379 7.884 0.025 0.169 0.339 O4 C4 #4 C5 6 37 37 0 124.379 7.884 -0.003 -0.049 0.830 C4 C5 #5 C6 37 37 37 0 120.338 0.361 0.025 -0.009 -0.411 C6 C5 #5 C4 37 37 37 0 120.338 0.361 0.023 -0.009 -0.411 C4 C5 #5 H2 37 37 5 0 121.867 1.296 0.025 0.021 0.250 H2 C5 #5 C4 5 37 37 0 121.867 1.296 0.001 0.001 0.279 C6 C5 #5 H2 37 37 5 0 117.795 -2.776 0.023 -0.041 0.250 H2 C5 #5 C6 5 37 37 0 117.795 -2.776 0.001 -0.001 0.279 C1 C6 #6 C5 37 37 37 0 120.097 0.120 0.020 -0.002 -0.411 C5 C6 #6 C1 37 37 37 0 120.097 0.120 0.023 -0.003 -0.411 C1 C6 #6 H3 37 37 5 0 120.455 -0.116 0.020 -0.001 0.250 H3 C6 #6 C1 5 37 37 0 120.455 -0.116 0.004 0.000 0.279 C5 C6 #6 H3 37 37 5 0 119.448 -1.123 0.023 -0.016 0.250 H3 C6 #6 C5 5 37 37 0 119.448 -1.123 0.004 -0.003 0.279 C8 C9 #9 O1 4 3 6 1 114.065 2.315 -0.004 -0.008 0.300 O1 C9 #9 C8 6 3 4 1 114.065 2.315 -0.010 -0.017 0.300 C8 C9 #9 O2 4 3 7 1 123.534 2.682 -0.004 -0.009 0.300 O2 C9 #9 C8 7 3 4 1 123.534 2.682 -0.003 -0.007 0.300 O1 C9 #9 O2 6 3 7 0 122.401 -2.024 -0.010 0.025 0.494 O2 C9 #9 O1 7 3 6 0 122.401 -2.024 -0.003 0.010 0.578 O3 C10 #10 H5 6 1 5 0 111.159 2.582 0.002 0.006 0.436 H5 C10 #10 O3 5 1 6 0 111.159 2.582 0.002 0.000 0.013 O3 C10 #10 H6 6 1 5 0 111.158 2.581 0.002 0.006 0.436 H6 C10 #10 O3 5 1 6 0 111.158 2.581 0.002 0.000 0.013 O3 C10 #10 H7 6 1 5 0 107.793 -0.784 0.002 -0.002 0.436 H7 C10 #10 O3 5 1 6 0 107.793 -0.784 0.001 0.000 0.013 H5 C10 #10 H6 5 1 5 0 111.251 2.415 0.002 0.001 0.115 H6 C10 #10 H5 5 1 5 0 111.251 2.415 0.002 0.001 0.115 H5 C10 #10 H7 5 1 5 0 107.644 -1.192 0.002 -0.001 0.115 H7 C10 #10 H5 5 1 5 0 107.644 -1.192 0.001 0.000 0.115 H6 C10 #10 H7 5 1 5 0 107.643 -1.193 0.002 -0.001 0.115 H7 C10 #10 H6 5 1 5 0 107.643 -1.193 0.001 0.000 0.115 O4 C11 #11 H8 6 1 5 0 111.165 2.588 0.002 0.006 0.436 H8 C11 #11 O4 5 1 6 0 111.165 2.588 0.002 0.000 0.013 O4 C11 #11 H9 6 1 5 0 111.163 2.586 0.002 0.006 0.436 H9 C11 #11 O4 5 1 6 0 111.163 2.586 0.002 0.000 0.013 O4 C11 #11 H10 6 1 5 0 107.796 -0.781 0.002 -0.002 0.436 H10 C11 #11 O4 5 1 6 0 107.796 -0.781 0.001 0.000 0.013 H8 C11 #11 H9 5 1 5 0 111.252 2.416 0.002 0.001 0.115 H9 C11 #11 H8 5 1 5 0 111.252 2.416 0.002 0.001 0.115 H8 C11 #11 H10 5 1 5 0 107.637 -1.199 0.002 -0.001 0.115 H10 C11 #11 H8 5 1 5 0 107.637 -1.199 0.001 0.000 0.115 H9 C11 #11 H10 5 1 5 0 107.634 -1.202 0.002 -0.001 0.115 H10 C11 #11 H9 5 1 5 0 107.634 -1.202 0.001 0.000 0.115 C9 O1 #12 H4 3 6 24 0 103.508 -8.440 -0.010 0.045 0.215 H4 O1 #12 C9 24 6 3 0 103.508 -8.440 -0.002 0.003 0.064 C3 O3 #14 C10 37 6 1 0 117.717 14.871 -0.002 -0.032 0.375 C10 O3 #14 C3 1 6 37 0 117.717 14.871 0.002 0.013 0.163 C4 O4 #15 C11 37 6 1 0 117.678 14.832 -0.003 -0.042 0.375 C11 O4 #15 C4 1 6 37 0 117.678 14.832 0.002 0.013 0.163 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2068 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #7 37 37 37 4 0.000 0.000 0.035 C2 C1 C7 C6 #6 37 37 4 37 0.000 0.000 0.035 C6 C1 C7 C2 #2 37 37 4 37 0.000 0.000 0.035 C1 C2 C3 H1 #16 37 37 37 5 0.000 0.000 0.015 C1 C2 H1 C3 #3 37 37 5 37 0.000 0.000 0.015 C3 C2 H1 C1 #1 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 O3 #14 37 37 37 6 0.000 0.000 0.048 C2 C3 O3 C4 #4 37 37 6 37 0.000 0.000 0.048 C4 C3 O3 C2 #2 37 37 6 37 0.000 0.000 0.048 C3 C4 C5 O4 #15 37 37 37 6 0.000 0.000 0.048 C3 C4 O4 C5 #5 37 37 6 37 0.000 0.000 0.048 C5 C4 O4 C3 #3 37 37 6 37 0.000 0.000 0.048 C4 C5 C6 H2 #17 37 37 37 5 0.000 0.000 0.015 C4 C5 H2 C6 #6 37 37 5 37 0.000 0.000 0.015 C6 C5 H2 C4 #4 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 H3 #18 37 37 37 5 0.000 0.000 0.015 C1 C6 H3 C5 #5 37 37 5 37 0.000 0.000 0.015 C5 C6 H3 C1 #1 37 37 5 37 0.000 0.000 0.015 C8 C9 O1 O2 #13 4 3 6 7 0.000 0.000 0.130 C8 C9 O2 O1 #12 4 3 7 6 0.000 0.000 0.130 O1 C9 O2 C8 #8 6 3 7 4 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 O3 37 37 37 6 0 -179.998 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H2 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 H3 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 O4 37 37 37 6 0 -180.000 0.000 0.000 7.000 0.000 C2 C3 #3 O3 #14 C10 37 37 6 1 0 0.000 0.000 0.000 4.382 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C7 37 37 37 4 0 -180.000 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H2 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C3 C4 #4 O4 #15 C11 37 37 6 1 0 179.999 0.000 0.000 4.382 0.000 C3 O3 #14 C10 #10 H5 37 6 1 5 0 -62.255 0.000 0.000 0.000 0.106 C3 O3 #14 C10 #10 H6 37 6 1 5 0 62.255 0.000 0.000 0.000 0.106 C3 O3 #14 C10 #10 H7 37 6 1 5 0 179.999 0.000 0.000 0.000 0.106 C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C4 C3 #3 O3 #14 C10 37 37 6 1 0 -179.999 0.000 0.000 4.382 0.000 C4 C5 #5 C6 #6 H3 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C4 O4 #15 C11 #11 H8 37 6 1 5 0 -62.258 0.000 0.000 0.000 0.106 C4 O4 #15 C11 #11 H9 37 6 1 5 0 62.261 0.000 0.000 0.000 0.106 C4 O4 #15 C11 #11 H10 37 6 1 5 0 179.998 0.000 0.000 0.000 0.106 C5 C4 #4 C3 #3 O3 37 37 37 6 0 179.999 0.000 0.000 7.000 0.000 C5 C4 #4 O4 #15 C11 37 37 6 1 0 -0.001 0.000 0.000 4.382 0.000 C5 C6 #6 C1 #1 C7 37 37 37 4 0 179.999 0.000 0.000 7.000 0.000 C6 C1 #1 C2 #2 H1 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 O4 37 37 37 6 0 179.999 0.000 0.000 7.000 0.000 C7 C1 #1 C2 #2 H1 4 37 37 5 0 0.002 0.000 0.000 7.000 0.000 C7 C1 #1 C6 #6 H3 4 37 37 5 0 0.000 0.000 0.000 7.000 0.000 C8 C9 #9 O1 #12 H4 4 3 6 24 2 -179.998 0.000 0.000 5.500 0.000 O2 C9 #9 O1 #12 H4 7 3 6 24 0 0.000 1.604 1.662 6.152 -0.058 O3 C3 #3 C2 #2 H1 6 37 37 5 0 0.000 0.000 0.000 7.000 0.000 O3 C3 #3 C4 #4 O4 6 37 37 6 0 -0.001 0.000 0.000 7.000 0.000 O4 C4 #4 C5 #5 H2 6 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H2 C5 #5 C6 #6 H3 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.6055 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -8.805 25.406 47.991 -22.585 -35.816 1.605 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.803 3.851 5.669 -1.818 0.526 4.193 0.068 C5 #5 C2 #2 2.794 3.965 5.818 -1.853 1.970 4.193 0.068 C6 #6 C3 #3 2.801 3.870 5.694 -1.824 -1.081 4.193 0.068 C7 #7 C3 #3 3.733 -0.009 0.272 -0.280 -0.396 4.174 0.068 C7 #7 C4 #4 4.233 -0.067 0.056 -0.124 -0.467 4.174 0.068 C7 #7 C5 #5 3.726 -0.006 0.278 -0.284 0.722 4.174 0.068 C8 #8 C2 #2 3.544 0.109 0.502 -0.393 1.091 4.174 0.068 C8 #8 C6 #6 3.539 0.113 0.509 -0.396 1.093 4.174 0.068 C9 #9 C1 #1 4.065 -0.067 0.073 -0.140 3.645 4.095 0.067 C10 #10 C1 #1 4.223 -0.063 0.042 -0.105 1.588 4.075 0.067 C10 #10 C2 #2 2.826 2.595 4.006 -1.411 -3.636 4.075 0.067 C10 #10 C4 #4 3.662 -0.015 0.252 -0.267 1.550 4.075 0.067 C11 #11 C3 #3 3.662 -0.015 0.252 -0.267 1.550 4.075 0.067 C11 #11 C5 #5 2.825 2.614 4.031 -1.417 -3.639 4.075 0.067 C11 #11 C6 #6 4.221 -0.063 0.042 -0.106 -3.265 4.075 0.067 O1 #12 C7 #7 3.413 0.032 0.340 -0.308 3.413 3.909 0.064 O2 #13 C7 #7 3.460 -0.001 0.264 -0.265 2.952 3.889 0.062 O3 #14 C1 #1 3.711 -0.052 0.131 -0.184 -1.752 3.936 0.063 O3 #14 C5 #5 3.650 -0.043 0.162 -0.205 3.661 3.936 0.063 O3 #14 C6 #6 4.173 -0.056 0.029 -0.085 4.276 3.936 0.063 O3 #14 C11 #11 4.035 -0.059 0.028 -0.087 -8.250 3.771 0.068 O4 #15 C1 #1 4.174 -0.056 0.029 -0.085 -2.081 3.936 0.063 O4 #15 C2 #2 3.651 -0.044 0.161 -0.205 3.659 3.936 0.063 O4 #15 C6 #6 3.710 -0.052 0.132 -0.184 3.601 3.936 0.063 O4 #15 C10 #10 4.035 -0.059 0.028 -0.087 -8.250 3.771 0.068 O4 #15 O3 #14 2.616 1.534 2.651 -1.117 12.278 3.558 0.076 H1 #16 C4 #4 3.424 -0.008 0.088 -0.096 0.887 3.793 0.025 H1 #16 C5 #5 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H1 #16 C6 #6 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025 H1 #16 C7 #7 2.644 0.852 1.342 -0.490 -1.012 3.763 0.025 H1 #16 C8 #8 3.491 -0.017 0.064 -0.082 -1.477 3.763 0.025 H1 #16 C10 #10 2.539 0.913 1.447 -0.535 5.388 3.599 0.028 H1 #16 O3 #14 2.748 0.112 0.356 -0.244 -4.840 3.325 0.035 H2 #17 C1 #1 3.385 -0.002 0.101 -0.103 0.794 3.793 0.025 H2 #17 C2 #2 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H2 #17 C3 #3 3.426 -0.008 0.088 -0.095 0.887 3.793 0.025 H2 #17 C11 #11 2.546 0.883 1.407 -0.525 5.372 3.599 0.028 H2 #17 O4 #15 2.755 0.106 0.345 -0.239 -4.827 3.325 0.035 H3 #18 C2 #2 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H3 #18 C3 #3 3.889 -0.024 0.018 -0.042 1.043 3.793 0.025 H3 #18 C4 #4 3.407 -0.005 0.094 -0.099 0.892 3.793 0.025 H3 #18 C7 #7 2.676 0.746 1.200 -0.454 -1.001 3.763 0.025 H3 #18 C8 #8 3.524 -0.020 0.057 -0.077 -1.463 3.763 0.025 H3 #18 H2 #17 2.438 0.079 0.235 -0.156 2.252 2.970 0.022 H4 #19 C8 #8 3.125 -0.020 0.086 -0.106 -4.118 3.384 0.032 H4 #19 O2 #13 2.228 -0.009 0.060 -0.069 -31.157 2.443 0.019 H5 #20 C2 #2 2.822 0.424 0.757 -0.333 0.000 3.793 0.025 H5 #20 C3 #3 2.718 0.668 1.092 -0.423 0.000 3.793 0.025 H5 #20 C4 #4 4.030 -0.022 0.011 -0.033 0.000 3.793 0.025 H5 #20 H1 #16 2.346 0.159 0.358 -0.199 0.000 2.970 0.022 H6 #21 C2 #2 2.822 0.424 0.757 -0.333 0.000 3.793 0.025 H6 #21 C3 #3 2.718 0.668 1.092 -0.423 0.000 3.793 0.025 H6 #21 C4 #4 4.030 -0.022 0.011 -0.033 0.000 3.793 0.025 H6 #21 H1 #16 2.346 0.159 0.358 -0.199 0.000 2.970 0.022 H7 #22 C2 #2 3.904 -0.024 0.017 -0.041 0.000 3.793 0.025 H7 #22 C3 #3 3.291 0.018 0.142 -0.124 0.000 3.793 0.025 H8 #23 C3 #3 4.029 -0.022 0.011 -0.033 0.000 3.793 0.025 H8 #23 C4 #4 2.717 0.672 1.096 -0.424 0.000 3.793 0.025 H8 #23 C5 #5 2.820 0.428 0.762 -0.334 0.000 3.793 0.025 H8 #23 H2 #17 2.353 0.151 0.347 -0.196 0.000 2.970 0.022 H9 #24 C3 #3 4.029 -0.022 0.011 -0.033 0.000 3.793 0.025 H9 #24 C4 #4 2.717 0.672 1.096 -0.424 0.000 3.793 0.025 H9 #24 C5 #5 2.820 0.428 0.762 -0.334 0.000 3.793 0.025 H9 #24 H2 #17 2.353 0.151 0.347 -0.196 0.000 2.970 0.022 H10 #25 C4 #4 3.290 0.018 0.142 -0.124 0.000 3.793 0.025 H10 #25 C5 #5 3.902 -0.024 0.017 -0.041 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-PHENYL-5,7-DIMETHYL-6H-PYRAZOLO(3,4-C)(1,2,4)THIADIAZINE 981051418 New Structure Name/Conformational Index: KATNAU RING 1 HAS 2 SUBRINGS SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 N=C N2 #5 N=C N3 #6 NC=C N4 #7 NC=N C1 #8 C=N C2 #9 C=C C3 #10 C=N C4 #11 C=C C5 #12 CR C6 #13 CR C7 #14 CB C8 #15 CB C9 #16 CB C10 #17 CB C11 #18 CB C12 #19 CB H3 #20 HNCC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 9 N2 #5 9 N3 #6 40 N4 #7 40 C1 #8 3 C2 #9 2 C3 #10 3 C4 #11 2 C5 #12 1 C6 #13 1 C7 #14 37 C8 #15 37 C9 #16 37 C10 #17 37 C11 #18 37 C12 #19 37 H3 #20 28 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 C12 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.465 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.638 N2 #5 -0.621 N3 #6 -0.500 N4 #7 -0.419 C1 #8 0.387 C2 #9 0.185 C3 #10 0.486 C4 #11 -0.038 C5 #12 0.369 C6 #13 0.138 C7 #14 0.086 C8 #15 -0.150 C9 #16 -0.150 C10 #17 -0.150 C11 #18 -0.150 C12 #19 -0.150 H3 #20 0.400 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.150 H11 #28 0.150 H12 #29 0.150 H13 #30 0.150 H14 #31 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 157.86559 Bond Stretching 4.52920 Angle Bending 29.52247 Out-of-Plane Bending -1.10487 Stretch-Bend -0.16926 Bond Torsion Rotatable Bonds -1.21683 Ring Bonds 6.27783 Total Torsion 5.06100 Nonbonded vdW Repulsion 58.06930 vdW Attraction -32.50662 Net vdW 25.56268 Electrostatic 94.46439 RMS gradient = 3.97E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.451 1.450 0.001 0.001 10.748 S1 #1 O2 #3 18 32 0 1.451 1.450 0.001 0.001 10.748 S1 #1 N1 #4 18 9 0 1.618 1.626 -0.008 0.023 4.465 S1 #1 C1 #8 18 3 0 1.815 1.760 0.055 0.674 3.394 N1 #4 C3 #10 9 3 0 1.286 1.290 -0.004 0.011 10.077 N2 #5 C1 #8 9 3 0 1.309 1.290 0.019 0.263 10.077 N2 #5 C2 #9 9 2 1 1.354 1.360 -0.006 0.016 6.385 N3 #6 N4 #7 40 40 0 1.383 1.359 0.024 0.168 4.248 N3 #6 C4 #11 40 2 0 1.400 1.370 0.030 0.385 6.110 N3 #6 H3 #20 40 28 0 1.022 1.018 0.004 0.009 6.576 N4 #7 C3 #10 40 3 0 1.398 1.370 0.028 0.329 6.110 N4 #7 C5 #12 40 1 0 1.452 1.446 0.006 0.011 4.922 C1 #8 C7 #14 3 37 1 1.505 1.457 0.048 0.679 4.488 C2 #9 C3 #10 2 3 1 1.505 1.468 0.037 0.418 4.565 C2 #9 C4 #11 2 2 0 1.348 1.333 0.015 0.144 9.505 C4 #11 C6 #13 2 1 0 1.489 1.482 0.007 0.016 4.539 C5 #12 H4 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #12 H5 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #12 H6 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #13 H7 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #13 H8 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #13 H9 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #14 C8 #15 37 37 0 1.406 1.374 0.032 0.379 5.573 C7 #14 C12 #19 37 37 0 1.401 1.374 0.027 0.275 5.573 C8 #15 C9 #16 37 37 0 1.397 1.374 0.023 0.204 5.573 C8 #15 H10 #27 37 5 0 1.088 1.084 0.004 0.007 5.306 C9 #16 C10 #17 37 37 0 1.392 1.374 0.018 0.120 5.573 C9 #16 H11 #28 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #17 C11 #18 37 37 0 1.393 1.374 0.019 0.135 5.573 C10 #17 H12 #29 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #18 C12 #19 37 37 0 1.399 1.374 0.025 0.240 5.573 C11 #18 H13 #30 37 5 0 1.088 1.084 0.004 0.006 5.306 C12 #19 H14 #31 37 5 0 1.087 1.084 0.003 0.003 5.306 TOTAL BOND STRAIN ENERGY = 4.5292 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.720 120.924 -0.204 0.001 1.569 O1 S1 #1 N1 32 18 9 0 108.745 109.945 -1.200 0.050 1.583 O1 S1 #1 C1 32 18 3 0 104.694 103.453 1.241 0.052 1.557 O2 S1 #1 N1 32 18 9 0 108.654 109.945 -1.291 0.058 1.583 O2 S1 #1 C1 32 18 3 0 104.888 103.453 1.435 0.070 1.557 N1 S1 #1 C1 9 18 3 0 108.510 100.361 8.149 1.947 1.418 S1 N1 #4 C3 18 9 3 0 118.474 114.743 3.731 0.358 1.205 C1 N2 #5 C2 3 9 2 1 117.562 109.856 7.706 1.530 1.242 N4 N3 #6 C4 40 40 2 0 108.550 122.253 -13.703 4.781 1.060 N4 N3 #6 H3 40 40 28 0 116.573 111.731 4.842 0.388 0.782 C4 N3 #6 H3 2 40 28 0 113.178 111.053 2.125 0.075 0.767 N3 N4 #7 C3 40 40 3 0 106.284 117.511 -11.227 3.418 1.147 N3 N4 #7 C5 40 40 1 0 118.899 114.011 4.888 0.599 1.183 C3 N4 #7 C5 3 40 1 0 121.216 118.319 2.897 0.182 1.007 S1 C1 #8 N2 18 3 9 0 122.531 114.698 7.833 1.425 1.121 S1 C1 #8 C7 18 3 37 1 119.519 118.188 1.331 0.036 0.948 N2 C1 #8 C7 9 3 37 1 117.949 119.569 -1.620 0.058 0.997 N2 C2 #9 C3 9 2 3 2 127.130 117.648 9.482 1.850 1.005 N2 C2 #9 C4 9 2 2 1 130.051 123.536 6.515 0.853 0.960 C3 C2 #9 C4 3 2 2 1 102.767 111.297 -8.530 0.921 0.545 N1 C3 #10 N4 9 3 40 0 125.807 128.078 -2.271 0.097 0.844 N1 C3 #10 C2 9 3 2 1 125.194 122.253 2.941 0.154 0.831 N4 C3 #10 C2 40 3 2 1 108.995 123.437 -14.442 4.580 0.910 N3 C4 #11 C2 40 2 2 0 112.573 126.830 -14.257 3.787 0.773 N3 C4 #11 C6 40 2 1 0 120.612 118.515 2.097 0.093 0.982 C2 C4 #11 C6 2 2 1 0 126.804 122.141 4.663 0.310 0.672 N4 C5 #12 H4 40 1 5 0 110.355 109.870 0.485 0.004 0.719 N4 C5 #12 H5 40 1 5 0 110.789 109.870 0.919 0.013 0.719 N4 C5 #12 H6 40 1 5 0 110.650 109.870 0.780 0.010 0.719 H4 C5 #12 H5 5 1 5 0 108.527 108.836 -0.309 0.001 0.516 H4 C5 #12 H6 5 1 5 0 107.703 108.836 -1.133 0.015 0.516 H5 C5 #12 H6 5 1 5 0 108.730 108.836 -0.106 0.000 0.516 C4 C6 #13 H7 2 1 5 0 112.024 110.292 1.732 0.041 0.632 C4 C6 #13 H8 2 1 5 0 110.288 110.292 -0.004 0.000 0.632 C4 C6 #13 H9 2 1 5 0 110.374 110.292 0.082 0.000 0.632 H7 C6 #13 H8 5 1 5 0 107.831 108.836 -1.005 0.012 0.516 H7 C6 #13 H9 5 1 5 0 107.836 108.836 -1.000 0.011 0.516 H8 C6 #13 H9 5 1 5 0 108.365 108.836 -0.471 0.003 0.516 C1 C7 #14 C8 3 37 37 1 118.643 114.475 4.168 0.295 0.798 C1 C7 #14 C12 3 37 37 1 122.776 114.475 8.301 1.136 0.798 C8 C7 #14 C12 37 37 37 0 118.580 119.977 -1.397 0.029 0.669 C7 C8 #15 C9 37 37 37 0 120.818 119.977 0.841 0.010 0.669 C7 C8 #15 H10 37 37 5 0 120.712 120.571 0.141 0.000 0.563 C9 C8 #15 H10 37 37 5 0 118.470 120.571 -2.101 0.055 0.563 C8 C9 #16 C10 37 37 37 0 119.975 119.977 -0.002 0.000 0.669 C8 C9 #16 H11 37 37 5 0 119.960 120.571 -0.611 0.005 0.563 C10 C9 #16 H11 37 37 5 0 120.065 120.571 -0.506 0.003 0.563 C9 C10 #17 C11 37 37 37 0 119.838 119.977 -0.139 0.000 0.669 C9 C10 #17 H12 37 37 5 0 120.116 120.571 -0.455 0.003 0.563 C11 C10 #17 H12 37 37 5 0 120.046 120.571 -0.525 0.003 0.563 C10 C11 #18 C12 37 37 37 0 120.342 119.977 0.365 0.002 0.669 C10 C11 #18 H13 37 37 5 0 119.897 120.571 -0.674 0.006 0.563 C12 C11 #18 H13 37 37 5 0 119.760 120.571 -0.811 0.008 0.563 C7 C12 #19 C11 37 37 37 0 120.446 119.977 0.469 0.003 0.669 C7 C12 #19 H14 37 37 5 0 122.342 120.571 1.771 0.038 0.563 C11 C12 #19 H14 37 37 5 0 117.212 120.571 -3.359 0.143 0.563 TOTAL ANGLE STRAIN ENERGY = 29.5225 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.720 -0.204 0.001 0.000 0.404 O2 S1 #1 O1 32 18 32 0 120.720 -0.204 0.001 0.000 0.404 O1 S1 #1 N1 32 18 9 0 108.745 -1.200 0.001 -0.001 0.300 N1 S1 #1 O1 9 18 32 0 108.745 -1.200 -0.008 0.008 0.300 O1 S1 #1 C1 32 18 3 0 104.694 1.241 0.001 0.001 0.300 C1 S1 #1 O1 3 18 32 0 104.694 1.241 0.055 0.052 0.300 O2 S1 #1 N1 32 18 9 0 108.654 -1.291 0.001 -0.001 0.300 N1 S1 #1 O2 9 18 32 0 108.654 -1.291 -0.008 0.008 0.300 O2 S1 #1 C1 32 18 3 0 104.888 1.435 0.001 0.001 0.300 C1 S1 #1 O2 3 18 32 0 104.888 1.435 0.055 0.060 0.300 N1 S1 #1 C1 9 18 3 0 108.510 8.149 -0.008 -0.052 0.300 C1 S1 #1 N1 3 18 9 0 108.510 8.149 0.055 0.341 0.300 S1 N1 #4 C3 18 9 3 0 118.474 3.731 -0.008 -0.039 0.500 C3 N1 #4 S1 3 9 18 0 118.474 3.731 -0.004 -0.011 0.300 C1 N2 #5 C2 3 9 2 1 117.562 7.706 0.019 0.113 0.300 C2 N2 #5 C1 2 9 3 1 117.562 7.706 -0.006 -0.034 0.300 N4 N3 #6 C4 40 40 2 0 108.550 -13.703 0.024 -0.248 0.300 C4 N3 #6 N4 2 40 40 0 108.550 -13.703 0.030 -0.315 0.300 N4 N3 #6 H3 40 40 28 0 116.573 4.842 0.024 0.088 0.300 H3 N3 #6 N4 28 40 40 0 116.573 4.842 0.004 0.005 0.100 C4 N3 #6 H3 2 40 28 0 113.178 2.125 0.030 0.056 0.342 H3 N3 #6 C4 28 40 2 0 113.178 2.125 0.004 0.004 0.156 N3 N4 #7 C3 40 40 3 0 106.284 -11.227 0.024 -0.203 0.300 C3 N4 #7 N3 3 40 40 0 106.284 -11.227 0.028 -0.238 0.300 N3 N4 #7 C5 40 40 1 0 118.899 4.888 0.024 0.088 0.300 C5 N4 #7 N3 1 40 40 0 118.899 4.888 0.006 0.021 0.300 C3 N4 #7 C5 3 40 1 0 121.216 2.897 0.028 0.061 0.300 C5 N4 #7 C3 1 40 3 0 121.216 2.897 0.006 0.012 0.300 S1 C1 #8 N2 18 3 9 0 122.531 7.833 0.055 0.546 0.500 N2 C1 #8 S1 9 3 18 0 122.531 7.833 0.019 0.115 0.300 S1 C1 #8 C7 18 3 37 2 119.519 1.331 0.055 0.093 0.500 C7 C1 #8 S1 37 3 18 2 119.519 1.331 0.048 0.048 0.300 N2 C1 #8 C7 9 3 37 2 117.949 -1.620 0.019 -0.024 0.300 C7 C1 #8 N2 37 3 9 2 117.949 -1.620 0.048 -0.059 0.300 N2 C2 #9 C3 9 2 3 3 127.130 9.482 -0.006 -0.041 0.300 C3 C2 #9 N2 3 2 9 3 127.130 9.482 0.037 0.264 0.300 N2 C2 #9 C4 9 2 2 2 130.051 6.515 -0.006 -0.028 0.300 C4 C2 #9 N2 2 2 9 2 130.051 6.515 0.015 0.072 0.300 C3 C2 #9 C4 3 2 2 2 102.767 -8.530 0.037 -0.089 0.112 C4 C2 #9 C3 2 2 3 2 102.767 -8.530 0.015 -0.049 0.155 N1 C3 #10 N4 9 3 40 0 125.807 -2.271 -0.004 0.015 0.680 N4 C3 #10 N1 40 3 9 0 125.807 -2.271 0.028 -0.042 0.260 N1 C3 #10 C2 9 3 2 1 125.194 2.941 -0.004 -0.018 0.610 C2 C3 #10 N1 2 3 9 1 125.194 2.941 0.037 0.062 0.227 N4 C3 #10 C2 40 3 2 1 108.995 -14.442 0.028 -0.306 0.300 C2 C3 #10 N4 2 3 40 1 108.995 -14.442 0.037 -0.403 0.300 N3 C4 #11 C2 40 2 2 0 112.573 -14.257 0.030 -0.426 0.390 C2 C4 #11 N3 2 2 40 0 112.573 -14.257 0.015 -0.152 0.289 N3 C4 #11 C6 40 2 1 0 120.612 2.097 0.030 0.048 0.300 C6 C4 #11 N3 1 2 40 0 120.612 2.097 0.007 0.011 0.300 C2 C4 #11 C6 2 2 1 0 126.804 4.663 0.015 0.036 0.207 C6 C4 #11 C2 1 2 2 0 126.804 4.663 0.007 0.017 0.203 N4 C5 #12 H4 40 1 5 0 110.355 0.485 0.006 0.002 0.335 H4 C5 #12 N4 5 1 40 0 110.355 0.485 0.002 0.000 0.023 N4 C5 #12 H5 40 1 5 0 110.789 0.919 0.006 0.004 0.335 H5 C5 #12 N4 5 1 40 0 110.789 0.919 0.002 0.000 0.023 N4 C5 #12 H6 40 1 5 0 110.650 0.780 0.006 0.004 0.335 H6 C5 #12 N4 5 1 40 0 110.650 0.780 0.002 0.000 0.023 H4 C5 #12 H5 5 1 5 0 108.527 -0.309 0.002 0.000 0.115 H5 C5 #12 H4 5 1 5 0 108.527 -0.309 0.002 0.000 0.115 H4 C5 #12 H6 5 1 5 0 107.703 -1.133 0.002 -0.001 0.115 H6 C5 #12 H4 5 1 5 0 107.703 -1.133 0.002 -0.001 0.115 H5 C5 #12 H6 5 1 5 0 108.730 -0.106 0.002 0.000 0.115 H6 C5 #12 H5 5 1 5 0 108.730 -0.106 0.002 0.000 0.115 C4 C6 #13 H7 2 1 5 0 112.024 1.732 0.007 0.007 0.234 H7 C6 #13 C4 5 1 2 0 112.024 1.732 0.002 0.001 0.088 C4 C6 #13 H8 2 1 5 0 110.288 -0.004 0.007 0.000 0.234 H8 C6 #13 C4 5 1 2 0 110.288 -0.004 0.002 0.000 0.088 C4 C6 #13 H9 2 1 5 0 110.374 0.082 0.007 0.000 0.234 H9 C6 #13 C4 5 1 2 0 110.374 0.082 0.002 0.000 0.088 H7 C6 #13 H8 5 1 5 0 107.831 -1.005 0.002 0.000 0.115 H8 C6 #13 H7 5 1 5 0 107.831 -1.005 0.002 -0.001 0.115 H7 C6 #13 H9 5 1 5 0 107.836 -1.000 0.002 0.000 0.115 H9 C6 #13 H7 5 1 5 0 107.836 -1.000 0.002 -0.001 0.115 H8 C6 #13 H9 5 1 5 0 108.365 -0.471 0.002 0.000 0.115 H9 C6 #13 H8 5 1 5 0 108.365 -0.471 0.002 0.000 0.115 C1 C7 #14 C8 3 37 37 1 118.643 4.168 0.048 0.090 0.179 C8 C7 #14 C1 37 37 3 1 118.643 4.168 0.032 0.072 0.217 C1 C7 #14 C12 3 37 37 1 122.776 8.301 0.048 0.179 0.179 C12 C7 #14 C1 37 37 3 1 122.776 8.301 0.027 0.122 0.217 C8 C7 #14 C12 37 37 37 0 118.580 -1.397 0.032 0.046 -0.411 C12 C7 #14 C8 37 37 37 0 118.580 -1.397 0.027 0.039 -0.411 C7 C8 #15 C9 37 37 37 0 120.818 0.841 0.032 -0.028 -0.411 C9 C8 #15 C7 37 37 37 0 120.818 0.841 0.023 -0.020 -0.411 C7 C8 #15 H10 37 37 5 0 120.712 0.141 0.032 0.003 0.250 H10 C8 #15 C7 5 37 37 0 120.712 0.141 0.004 0.000 0.279 C9 C8 #15 H10 37 37 5 0 118.470 -2.101 0.023 -0.030 0.250 H10 C8 #15 C9 5 37 37 0 118.470 -2.101 0.004 -0.006 0.279 C8 C9 #16 C10 37 37 37 0 119.975 -0.002 0.023 0.000 -0.411 C10 C9 #16 C8 37 37 37 0 119.975 -0.002 0.018 0.000 -0.411 C8 C9 #16 H11 37 37 5 0 119.960 -0.611 0.023 -0.009 0.250 H11 C9 #16 C8 5 37 37 0 119.960 -0.611 0.003 -0.001 0.279 C10 C9 #16 H11 37 37 5 0 120.065 -0.506 0.018 -0.006 0.250 H11 C9 #16 C10 5 37 37 0 120.065 -0.506 0.003 -0.001 0.279 C9 C10 #17 C11 37 37 37 0 119.838 -0.139 0.018 0.003 -0.411 C11 C10 #17 C9 37 37 37 0 119.838 -0.139 0.019 0.003 -0.411 C9 C10 #17 H12 37 37 5 0 120.116 -0.455 0.018 -0.005 0.250 H12 C10 #17 C9 5 37 37 0 120.116 -0.455 0.003 -0.001 0.279 C11 C10 #17 H12 37 37 5 0 120.046 -0.525 0.019 -0.006 0.250 H12 C10 #17 C11 5 37 37 0 120.046 -0.525 0.003 -0.001 0.279 C10 C11 #18 C12 37 37 37 0 120.342 0.365 0.019 -0.007 -0.411 C12 C11 #18 C10 37 37 37 0 120.342 0.365 0.025 -0.009 -0.411 C10 C11 #18 H13 37 37 5 0 119.897 -0.674 0.019 -0.008 0.250 H13 C11 #18 C10 5 37 37 0 119.897 -0.674 0.004 -0.002 0.279 C12 C11 #18 H13 37 37 5 0 119.760 -0.811 0.025 -0.013 0.250 H13 C11 #18 C12 5 37 37 0 119.760 -0.811 0.004 -0.002 0.279 C7 C12 #19 C11 37 37 37 0 120.446 0.469 0.027 -0.013 -0.411 C11 C12 #19 C7 37 37 37 0 120.446 0.469 0.025 -0.012 -0.411 C7 C12 #19 H14 37 37 5 0 122.342 1.771 0.027 0.030 0.250 H14 C12 #19 C7 5 37 37 0 122.342 1.771 0.003 0.004 0.279 C11 C12 #19 H14 37 37 5 0 117.212 -3.359 0.025 -0.053 0.250 H14 C12 #19 C11 5 37 37 0 117.212 -3.359 0.003 -0.007 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1693 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N4 N3 C4 H3 #20 40 40 2 28 -43.875 -0.211 -0.005 N4 N3 H3 C4 #11 40 40 28 2 47.281 -0.245 -0.005 C4 N3 H3 N4 #7 2 40 28 40 -45.624 -0.228 -0.005 N3 N4 C3 C5 #12 40 40 3 1 -33.371 -0.122 -0.005 N3 N4 C5 C3 #10 40 40 1 3 37.092 -0.151 -0.005 C3 N4 C5 N3 #6 3 40 1 40 -38.125 -0.159 -0.005 S1 C1 N2 C7 #14 18 3 9 37 -0.231 0.000 0.130 S1 C1 C7 N2 #5 18 3 37 9 0.224 0.000 0.130 N2 C1 C7 S1 #1 9 3 37 18 -0.220 0.000 0.130 N2 C2 C3 C4 #11 9 2 3 2 2.353 0.002 0.020 N2 C2 C4 C3 #10 9 2 2 3 -2.450 0.003 0.020 C3 C2 C4 N2 #5 3 2 2 9 1.923 0.002 0.020 N1 C3 N4 C2 #9 9 3 40 2 -0.592 0.001 0.130 N1 C3 C2 N4 #7 9 3 2 40 0.588 0.001 0.130 N4 C3 C2 N1 #4 40 3 2 9 -0.508 0.001 0.130 N3 C4 C2 C6 #13 40 2 2 1 -0.970 0.000 0.020 N3 C4 C6 C2 #9 40 2 1 2 1.041 0.000 0.020 C2 C4 C6 N3 #6 2 2 1 40 -1.119 0.001 0.020 C1 C7 C8 C12 #19 3 37 37 37 -0.312 0.000 0.027 C1 C7 C12 C8 #15 3 37 37 37 0.326 0.000 0.027 C8 C7 C12 C1 #8 37 37 37 3 -0.312 0.000 0.027 C7 C8 C9 H10 #27 37 37 37 5 -0.093 0.000 0.015 C7 C8 H10 C9 #16 37 37 5 37 0.092 0.000 0.015 C9 C8 H10 C7 #14 37 37 5 37 -0.090 0.000 0.015 C8 C9 C10 H11 #28 37 37 37 5 0.000 0.000 0.015 C8 C9 H11 C10 #17 37 37 5 37 0.000 0.000 0.015 C10 C9 H11 C8 #15 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 H12 #29 37 37 37 5 0.000 0.000 0.015 C9 C10 H12 C11 #18 37 37 5 37 0.000 0.000 0.015 C11 C10 H12 C9 #16 37 37 5 37 0.000 0.000 0.015 C10 C11 C12 H13 #30 37 37 37 5 0.000 0.000 0.015 C10 C11 H13 C12 #19 37 37 5 37 0.000 0.000 0.015 C12 C11 H13 C10 #17 37 37 5 37 0.000 0.000 0.015 C7 C12 C11 H14 #31 37 37 37 5 -0.230 0.000 0.015 C7 C12 H14 C11 #18 37 37 5 37 0.235 0.000 0.015 C11 C12 H14 C7 #14 37 37 5 37 -0.223 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.1049 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #4 C3 #10 N4 18 9 3 40 0 -178.772 0.007 0.000 16.000 0.000 S1 N1 #4 C3 #10 C2 18 9 3 2 0 0.503 0.001 0.000 16.000 0.000 S1 C1 #8 N2 #5 C2 18 3 9 2 0 -0.314 0.000 0.000 16.000 0.000 S1 C1 #8 C7 #14 C8 18 3 37 37 1 172.543 0.042 0.000 2.500 0.000 S1 C1 #8 C7 #14 C12 18 3 37 37 1 -7.828 0.046 0.000 2.500 0.000 O1 S1 #1 N1 #4 C3 32 18 9 3 0 107.706 0.000 0.000 0.000 0.000 O1 S1 #1 C1 #8 N2 32 18 3 9 0 -109.963 0.000 0.000 0.000 0.000 O1 S1 #1 C1 #8 C7 32 18 3 37 2 69.772 0.000 0.000 0.000 0.000 O2 S1 #1 N1 #4 C3 32 18 9 3 0 -119.143 0.000 0.000 0.000 0.000 O2 S1 #1 C1 #8 N2 32 18 3 9 0 122.000 0.000 0.000 0.000 0.000 O2 S1 #1 C1 #8 C7 32 18 3 37 2 -58.266 0.000 0.000 0.000 0.000 N1 S1 #1 C1 #8 N2 9 18 3 9 0 6.022 0.000 0.000 0.000 0.000 N1 S1 #1 C1 #8 C7 9 18 3 37 2 -174.243 0.000 0.000 0.000 0.000 N1 C3 #10 N4 #7 N3 9 3 40 40 0 171.173 0.092 0.000 3.900 0.000 N1 C3 #10 N4 #7 C5 9 3 40 1 0 31.202 1.047 0.000 3.900 0.000 N1 C3 #10 C2 #9 N2 9 3 2 9 1 6.979 0.037 0.000 2.500 0.000 N1 C3 #10 C2 #9 C4 9 3 2 2 1 -175.433 0.017 0.296 1.514 0.481 N2 C1 #8 C7 #14 C8 9 3 37 37 1 -7.710 0.045 0.000 2.500 0.000 N2 C1 #8 C7 #14 C12 9 3 37 37 1 171.918 0.049 0.000 2.500 0.000 N2 C2 #9 C3 #10 N4 9 2 3 40 1 -173.642 0.031 0.000 2.500 0.000 N2 C2 #9 C4 #11 N3 9 2 2 40 0 179.405 0.001 0.000 12.000 0.000 N2 C2 #9 C4 #11 C6 9 2 2 1 0 0.617 0.001 0.000 12.000 0.000 N3 N4 #7 C3 #10 C2 40 40 3 2 2 -8.201 0.073 0.000 3.600 0.000 N3 N4 #7 C5 #12 H4 40 40 1 5 0 49.678 0.018 0.000 0.000 0.250 N3 N4 #7 C5 #12 H5 40 40 1 5 0 -70.545 0.019 0.000 0.000 0.250 N3 N4 #7 C5 #12 H6 40 40 1 5 0 168.783 0.021 0.000 0.000 0.250 N3 C4 #11 C2 #9 C3 40 2 2 3 0 1.918 0.013 0.000 12.000 0.000 N3 C4 #11 C6 #13 H7 40 2 1 5 0 -179.377 0.000 0.000 0.000 0.000 N3 C4 #11 C6 #13 H8 40 2 1 5 0 60.510 0.000 0.000 0.000 0.000 N3 C4 #11 C6 #13 H9 40 2 1 5 0 -59.199 0.000 0.000 0.000 0.000 N4 N3 #6 C4 #11 C2 40 40 2 2 0 -7.214 0.058 0.000 3.700 0.000 N4 N3 #6 C4 #11 C6 40 40 2 1 0 171.658 0.078 0.000 3.700 0.000 N4 C3 #10 C2 #9 C4 40 3 2 2 1 3.946 0.012 0.000 2.500 0.000 C1 S1 #1 N1 #4 C3 3 18 9 3 0 -5.629 0.000 0.000 0.000 0.000 C1 N2 #5 C2 #9 C3 3 9 2 3 1 -6.466 0.023 0.000 1.800 0.000 C1 N2 #5 C2 #9 C4 3 9 2 2 1 176.609 0.006 0.000 1.800 0.000 C1 C7 #14 C8 #15 C9 3 37 37 37 0 179.905 0.000 0.000 7.000 0.000 C1 C7 #14 C8 #15 H10 3 37 37 5 0 -0.203 0.000 0.000 7.000 0.000 C1 C7 #14 C12 #19 C11 3 37 37 37 0 -179.893 0.000 0.000 7.000 0.000 C1 C7 #14 C12 #19 H14 3 37 37 5 0 -0.166 0.000 0.000 7.000 0.000 C2 N2 #5 C1 #8 C7 2 9 3 37 0 179.948 0.000 0.000 16.000 0.000 C2 C3 #10 N4 #7 C5 2 3 40 1 2 -148.171 1.001 0.000 3.600 0.000 C2 C4 #11 N3 #6 H3 2 2 40 28 0 -138.282 1.246 0.000 3.756 -0.530 C2 C4 #11 C6 #13 H7 2 2 1 5 0 -0.677 -0.034 0.501 -0.410 -0.535 C2 C4 #11 C6 #13 H8 2 2 1 5 0 -120.790 -0.715 0.501 -0.410 -0.535 C2 C4 #11 C6 #13 H9 2 2 1 5 0 119.501 -0.718 0.501 -0.410 -0.535 C3 N4 #7 N3 #6 C4 3 40 40 2 0 9.298 0.353 0.000 0.000 0.375 C3 N4 #7 N3 #6 H3 3 40 40 28 0 138.497 0.294 0.000 0.000 0.375 C3 N4 #7 C5 #12 H4 3 40 1 5 0 -175.167 0.004 0.000 0.000 0.250 C3 N4 #7 C5 #12 H5 3 40 1 5 0 64.610 0.004 0.000 0.000 0.250 C3 N4 #7 C5 #12 H6 3 40 1 5 0 -56.062 0.003 0.000 0.000 0.250 C3 C2 #9 C4 #11 C6 3 2 2 1 0 -176.870 0.036 0.000 12.000 0.000 C4 N3 #6 N4 #7 C5 2 40 40 1 0 150.373 0.184 0.000 0.000 0.375 C5 N4 #7 N3 #6 H3 1 40 40 28 0 -80.428 0.097 0.000 0.000 0.375 C6 C4 #11 N3 #6 H3 1 2 40 28 0 40.591 1.566 0.000 3.700 0.000 C7 C8 #15 C9 #16 C10 37 37 37 37 0 -0.097 0.000 0.000 7.000 0.000 C7 C8 #15 C9 #16 H11 37 37 37 5 0 179.921 0.000 0.000 7.000 0.000 C7 C12 #19 C11 #18 C10 37 37 37 37 0 0.106 0.000 0.000 7.000 0.000 C7 C12 #19 C11 #18 H13 37 37 37 5 0 -179.953 0.000 0.000 7.000 0.000 C8 C7 #14 C12 #19 C11 37 37 37 37 0 -0.264 0.000 0.000 7.000 0.000 C8 C7 #14 C12 #19 H14 37 37 37 5 0 179.463 0.001 0.000 7.000 0.000 C8 C9 #16 C10 #17 C11 37 37 37 37 0 -0.067 0.000 0.000 7.000 0.000 C8 C9 #16 C10 #17 H12 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C9 C8 #15 C7 #14 C12 37 37 37 37 0 0.260 0.000 0.000 7.000 0.000 C9 C10 #17 C11 #18 C12 37 37 37 37 0 0.062 0.000 0.000 7.000 0.000 C9 C10 #17 C11 #18 H13 37 37 37 5 0 -179.878 0.000 0.000 7.000 0.000 C10 C9 #16 C8 #15 H10 37 37 37 5 0 -179.991 0.000 0.000 7.000 0.000 C10 C11 #18 C12 #19 H14 37 37 37 5 0 -179.635 0.000 0.000 7.000 0.000 C11 C10 #17 C9 #16 H11 37 37 37 5 0 179.915 0.000 0.000 7.000 0.000 C12 C7 #14 C8 #15 H10 37 37 37 5 0 -179.848 0.000 0.000 7.000 0.000 C12 C11 #18 C10 #17 H12 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 H10 C8 #15 C9 #16 H11 5 37 37 5 0 0.027 0.000 0.000 7.000 0.000 H11 C9 #16 C10 #17 H12 5 37 37 5 0 -0.020 0.000 0.000 7.000 0.000 H12 C10 #17 C11 #18 H13 5 37 37 5 0 0.057 0.000 0.000 7.000 0.000 H13 C11 #18 C12 #19 H14 5 37 37 5 0 0.306 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.0610 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 118.810 25.563 58.069 -32.507 94.464 -1.217 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #5 O1 #2 3.548 -0.067 0.129 -0.196 27.942 3.709 0.073 N2 #5 O2 #3 3.632 -0.072 0.096 -0.168 27.303 3.709 0.073 N2 #5 N1 #4 3.067 0.349 0.919 -0.570 31.662 3.789 0.072 N3 #6 S1 #1 4.670 -0.076 0.015 -0.091 -51.539 3.945 0.138 N3 #6 N1 #4 3.468 -0.023 0.257 -0.280 22.581 3.841 0.072 N3 #6 N2 #5 3.609 -0.058 0.158 -0.216 21.133 3.841 0.072 N4 #7 S1 #1 3.847 -0.136 0.191 -0.326 -39.241 3.945 0.138 N4 #7 N2 #5 3.669 -0.066 0.128 -0.194 17.427 3.841 0.072 C1 #8 N3 #6 4.524 -0.045 0.011 -0.056 -14.040 3.938 0.070 C1 #8 N4 #7 4.217 -0.060 0.029 -0.089 -12.615 3.938 0.070 C2 #9 S1 #1 2.931 3.737 6.072 -2.335 22.693 4.100 0.133 C2 #9 O1 #2 3.776 -0.058 0.116 -0.174 -10.460 3.955 0.064 C2 #9 O2 #3 3.930 -0.064 0.070 -0.134 -10.056 3.955 0.064 C3 #10 O1 #2 3.374 0.013 0.321 -0.308 -22.957 3.823 0.068 C3 #10 O2 #3 3.456 -0.023 0.240 -0.264 -22.422 3.823 0.068 C3 #10 C1 #8 2.872 1.723 2.848 -1.125 16.010 3.984 0.068 C4 #11 S1 #1 4.227 -0.128 0.090 -0.218 -4.345 4.100 0.133 C4 #11 N1 #4 3.472 0.055 0.397 -0.341 1.723 4.015 0.066 C4 #11 C1 #8 3.577 0.033 0.356 -0.323 -1.015 4.095 0.067 C5 #12 S1 #1 4.554 -0.087 0.022 -0.109 39.002 3.968 0.135 C5 #12 N1 #4 2.973 0.767 1.528 -0.761 -19.399 3.867 0.069 C5 #12 C2 #9 3.680 -0.021 0.238 -0.259 4.570 4.075 0.067 C5 #12 C4 #11 3.565 0.029 0.347 -0.318 -0.971 4.075 0.067 C6 #13 N2 #5 3.115 0.364 0.929 -0.564 -6.753 3.867 0.069 C6 #13 N4 #7 3.666 -0.055 0.159 -0.214 -3.882 3.914 0.070 C6 #13 C1 #8 4.411 -0.050 0.017 -0.067 3.980 3.961 0.068 C6 #13 C3 #10 3.700 -0.051 0.160 -0.212 4.457 3.961 0.068 C7 #14 O1 #2 3.312 0.151 0.558 -0.408 -4.150 3.955 0.064 C7 #14 O2 #3 3.215 0.287 0.782 -0.494 -4.274 3.955 0.064 C7 #14 N1 #4 4.183 -0.062 0.039 -0.102 -3.236 4.015 0.066 C7 #14 C2 #9 3.658 0.036 0.367 -0.330 1.074 4.193 0.068 C7 #14 C3 #10 4.376 -0.058 0.028 -0.087 3.141 4.095 0.067 C8 #15 S1 #1 4.163 -0.132 0.110 -0.242 -12.991 4.100 0.133 C8 #15 O2 #3 4.482 -0.044 0.013 -0.057 7.143 3.955 0.064 C8 #15 N2 #5 2.798 2.461 3.826 -1.365 8.145 4.015 0.066 C8 #15 C2 #9 4.151 -0.068 0.077 -0.145 -2.198 4.193 0.068 C9 #16 N2 #5 4.194 -0.062 0.038 -0.100 7.289 4.015 0.066 C9 #16 C1 #8 3.799 -0.047 0.172 -0.218 -3.754 4.095 0.067 C10 #17 C1 #8 4.317 -0.061 0.034 -0.095 -4.412 4.095 0.067 C10 #17 C7 #14 2.812 3.723 5.502 -1.779 -1.125 4.193 0.068 C11 #18 S1 #1 4.583 -0.097 0.031 -0.128 -15.752 4.100 0.133 C11 #18 O2 #3 4.466 -0.045 0.013 -0.058 7.169 3.955 0.064 C11 #18 C1 #8 3.829 -0.052 0.156 -0.207 -3.725 4.095 0.067 C11 #18 C8 #15 2.782 4.132 6.037 -1.904 1.978 4.193 0.068 C12 #19 S1 #1 3.189 1.249 2.610 -1.361 -16.898 4.100 0.133 C12 #19 O1 #2 3.285 0.183 0.613 -0.430 9.708 3.955 0.064 C12 #19 O2 #3 3.214 0.288 0.783 -0.495 9.919 3.955 0.064 C12 #19 N2 #5 3.702 -0.041 0.184 -0.226 6.184 4.015 0.066 C12 #19 C2 #9 4.825 -0.043 0.011 -0.054 -1.894 4.193 0.068 C12 #19 C9 #16 2.792 4.001 5.865 -1.864 1.972 4.193 0.068 H3 #20 C2 #9 3.092 -0.013 0.104 -0.117 5.878 3.403 0.031 H3 #20 C3 #10 3.075 -0.024 0.079 -0.104 15.478 3.299 0.033 H3 #20 C5 #12 2.920 -0.002 0.138 -0.140 12.381 3.276 0.033 H3 #20 C6 #13 2.694 0.117 0.353 -0.236 5.018 3.276 0.033 H4 #21 N3 #6 2.677 0.453 0.831 -0.379 0.000 3.563 0.030 H4 #21 C3 #10 3.387 -0.020 0.067 -0.087 0.000 3.633 0.027 H4 #21 C4 #11 4.013 -0.022 0.012 -0.034 0.000 3.793 0.025 H4 #21 H3 #20 2.785 -0.021 0.022 -0.043 0.000 2.792 0.021 H5 #22 N1 #4 3.228 -0.021 0.083 -0.104 0.000 3.489 0.031 H5 #22 N3 #6 2.825 0.205 0.473 -0.268 0.000 3.563 0.030 H5 #22 C2 #9 3.896 -0.024 0.017 -0.041 0.000 3.793 0.025 H5 #22 C3 #10 2.830 0.252 0.529 -0.278 0.000 3.633 0.027 H5 #22 C4 #11 3.812 -0.025 0.023 -0.048 0.000 3.793 0.025 H6 #23 N1 #4 2.807 0.167 0.423 -0.256 0.000 3.489 0.031 H6 #23 N3 #6 3.351 -0.024 0.064 -0.089 0.000 3.563 0.030 H6 #23 C3 #10 2.771 0.341 0.659 -0.318 0.000 3.633 0.027 H7 #24 N2 #5 2.769 0.212 0.491 -0.279 0.000 3.489 0.031 H7 #24 N3 #6 3.428 -0.028 0.048 -0.076 0.000 3.563 0.030 H7 #24 C2 #9 2.708 0.699 1.133 -0.434 0.000 3.793 0.025 H8 #25 N3 #6 2.820 0.211 0.482 -0.271 0.000 3.563 0.030 H8 #25 C2 #9 3.243 0.032 0.168 -0.136 0.000 3.793 0.025 H9 #26 N3 #6 2.813 0.220 0.496 -0.275 0.000 3.563 0.030 H9 #26 C2 #9 3.237 0.034 0.172 -0.138 0.000 3.793 0.025 H9 #26 H3 #20 2.594 -0.015 0.053 -0.068 0.000 2.792 0.021 H10 #27 N2 #5 2.466 0.991 1.577 -0.586 -12.294 3.489 0.031 H10 #27 C1 #8 2.711 0.458 0.824 -0.366 5.235 3.633 0.027 H10 #27 C2 #9 3.741 -0.024 0.029 -0.054 2.436 3.793 0.025 H10 #27 C10 #17 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H10 #27 C11 #18 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H10 #27 C12 #19 3.408 -0.006 0.093 -0.099 -1.620 3.793 0.025 H11 #28 C7 #14 3.420 -0.007 0.089 -0.097 0.928 3.793 0.025 H11 #28 C11 #18 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H11 #28 C12 #19 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H11 #28 H10 #27 2.459 0.066 0.213 -0.147 2.234 2.970 0.022 H12 #29 C7 #14 3.900 -0.024 0.017 -0.041 1.087 3.793 0.025 H12 #29 C8 #15 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025 H12 #29 C12 #19 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H12 #29 H11 #28 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H13 #30 C7 #14 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025 H13 #30 C8 #15 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H13 #30 C9 #16 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H13 #30 H12 #29 2.479 0.055 0.194 -0.140 2.215 2.970 0.022 H14 #31 S1 #1 2.775 0.686 1.318 -0.633 25.833 3.643 0.054 H14 #31 O1 #2 2.663 0.249 0.566 -0.316 -11.935 3.368 0.034 H14 #31 O2 #3 2.695 0.203 0.496 -0.293 -11.794 3.368 0.034 H14 #31 C1 #8 2.819 0.267 0.551 -0.285 5.037 3.633 0.027 H14 #31 C8 #15 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H14 #31 C9 #16 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H14 #31 C10 #17 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H14 #31 H13 #30 2.436 0.080 0.237 -0.156 2.254 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,4-DINITROIMIDAZOLE (AT 173 DEG.K) 981051418 New Structure Name/Conformational Index: KAVFUI RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N2 #2 NO2 O1 #3 O2N O2 #4 O2N C1 #5 C5A H1 #6 HC N3 #7 N5B C2 #8 C5B N4 #9 NO2 O3 #10 O2N O4 #11 O2N C3 #12 C5A H2 #13 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N2 #2 45 O1 #3 32 O2 #4 32 C1 #5 63 H1 #6 5 N3 #7 66 C2 #8 64 N4 #9 45 O3 #10 32 O4 #11 32 C3 #12 63 H2 #13 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 H1 #6 0.000 N3 #7 0.000 C2 #8 0.000 N4 #9 0.000 O3 #10 0.000 O4 #11 0.000 C3 #12 0.000 H2 #13 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.459 N2 #2 0.884 O1 #3 -0.520 O2 #4 -0.520 C1 #5 0.037 H1 #6 0.150 N3 #7 -0.565 C2 #8 0.306 N4 #9 0.961 O3 #10 -0.520 O4 #11 -0.520 C3 #12 -0.302 H2 #13 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 93.83084 Bond Stretching 0.85301 Angle Bending 7.67301 Out-of-Plane Bending 0.00000 Stretch-Bend 1.02390 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 18.74701 vdW Attraction -9.96241 Net vdW 8.78459 Electrostatic 75.49632 RMS gradient = 4.04E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 39 45 0 1.432 1.402 0.030 0.220 3.524 N1 #1 C1 #5 39 63 0 1.373 1.364 0.009 0.035 6.301 N1 #1 C3 #12 39 63 0 1.377 1.364 0.013 0.071 6.301 N2 #2 O1 #3 45 32 0 1.231 1.233 -0.002 0.002 9.420 N2 #2 O2 #4 45 32 0 1.231 1.233 -0.002 0.002 9.420 C1 #5 H1 #6 63 5 0 1.084 1.080 0.004 0.006 5.531 C1 #5 N3 #7 63 66 0 1.317 1.313 0.004 0.012 8.326 N3 #7 C2 #8 66 64 0 1.382 1.369 0.013 0.052 4.456 C2 #8 N4 #9 64 45 0 1.448 1.413 0.035 0.412 5.076 C2 #8 C3 #12 64 63 0 1.380 1.377 0.003 0.004 7.118 N4 #9 O3 #10 45 32 0 1.239 1.233 0.006 0.027 9.420 N4 #9 O4 #11 45 32 0 1.237 1.233 0.004 0.009 9.420 C3 #12 H2 #13 63 5 0 1.082 1.080 0.002 0.002 5.531 TOTAL BOND STRAIN ENERGY = 0.8530 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C1 45 39 63 0 125.609 121.641 3.968 0.354 1.056 N2 N1 #1 C3 45 39 63 0 126.908 121.641 5.267 0.619 1.056 C1 N1 #1 C3 63 39 63 0 107.483 109.599 -2.116 0.115 1.152 N1 N2 #2 O1 39 45 32 0 114.119 107.633 6.486 1.510 1.715 N1 N2 #2 O2 39 45 32 0 114.002 107.633 6.369 1.457 1.715 O1 N2 #2 O2 32 45 32 0 131.879 128.036 3.843 0.462 1.467 N1 C1 #5 H1 39 63 5 0 122.715 121.127 1.588 0.034 0.617 N1 C1 #5 N3 39 63 66 0 111.820 110.865 0.955 0.020 1.012 H1 C1 #5 N3 5 63 66 0 125.465 125.134 0.331 0.002 0.643 C1 N3 #7 C2 63 66 64 0 104.844 103.779 1.065 0.030 1.206 N3 C2 #8 N4 66 64 45 0 121.477 113.371 8.106 1.629 1.199 N3 C2 #8 C3 66 64 63 0 111.140 111.621 -0.481 0.005 1.038 N4 C2 #8 C3 45 64 63 0 127.382 120.063 7.319 1.093 0.981 C2 N4 #9 O3 64 45 32 0 116.296 116.908 -0.612 0.011 1.330 C2 N4 #9 O4 64 45 32 0 117.789 116.908 0.881 0.022 1.330 O3 N4 #9 O4 32 45 32 0 125.915 128.036 -2.121 0.147 1.467 N1 C3 #12 C2 39 63 64 0 104.712 107.255 -2.543 0.117 0.813 N1 C3 #12 H2 39 63 5 0 122.811 121.127 1.684 0.038 0.617 C2 C3 #12 H2 64 63 5 0 132.477 131.721 0.756 0.007 0.577 TOTAL ANGLE STRAIN ENERGY = 7.6730 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C1 45 39 63 0 125.609 3.968 0.030 0.091 0.300 C1 N1 #1 N2 63 39 45 0 125.609 3.968 0.009 0.027 0.300 N2 N1 #1 C3 45 39 63 0 126.908 5.267 0.030 0.120 0.300 C3 N1 #1 N2 63 39 45 0 126.908 5.267 0.013 0.050 0.300 C1 N1 #1 C3 63 39 63 0 107.483 -2.116 0.009 -0.022 0.469 C3 N1 #1 C1 63 39 63 0 107.483 -2.116 0.013 -0.032 0.469 N1 N2 #2 O1 39 45 32 0 114.119 6.486 0.030 0.148 0.300 O1 N2 #2 N1 32 45 39 0 114.119 6.486 -0.002 -0.008 0.300 N1 N2 #2 O2 39 45 32 0 114.002 6.369 0.030 0.146 0.300 O2 N2 #2 N1 32 45 39 0 114.002 6.369 -0.002 -0.007 0.300 O1 N2 #2 O2 32 45 32 0 131.879 3.843 -0.002 -0.005 0.300 O2 N2 #2 O1 32 45 32 0 131.879 3.843 -0.002 -0.004 0.300 N1 C1 #5 H1 39 63 5 0 122.715 1.588 0.009 0.023 0.654 H1 C1 #5 N1 5 63 39 0 122.715 1.588 0.004 0.000 0.009 N1 C1 #5 N3 39 63 66 0 111.820 0.955 0.009 0.009 0.436 N3 C1 #5 N1 66 63 39 0 111.820 0.955 0.004 0.006 0.525 H1 C1 #5 N3 5 63 66 0 125.465 0.331 0.004 0.000 0.110 N3 C1 #5 H1 66 63 5 0 125.465 0.331 0.004 0.002 0.464 C1 N3 #7 C2 63 66 64 0 104.844 1.065 0.004 0.003 0.213 C2 N3 #7 C1 64 66 63 0 104.844 1.065 0.013 -0.006 -0.173 N3 C2 #8 N4 66 64 45 0 121.477 8.106 0.013 0.079 0.300 N4 C2 #8 N3 45 64 66 0 121.477 8.106 0.035 0.212 0.300 N3 C2 #8 C3 66 64 63 0 111.140 -0.481 0.013 -0.001 0.078 C3 C2 #8 N3 63 64 66 0 111.140 -0.481 0.003 -0.001 0.171 N4 C2 #8 C3 45 64 63 0 127.382 7.319 0.035 0.192 0.300 C3 C2 #8 N4 63 64 45 0 127.382 7.319 0.003 0.016 0.300 C2 N4 #9 O3 64 45 32 0 116.296 -0.612 0.035 -0.016 0.300 O3 N4 #9 C2 32 45 64 0 116.296 -0.612 0.006 -0.003 0.300 C2 N4 #9 O4 64 45 32 0 117.789 0.881 0.035 0.023 0.300 O4 N4 #9 C2 32 45 64 0 117.789 0.881 0.004 0.002 0.300 O3 N4 #9 O4 32 45 32 0 125.915 -2.121 0.006 -0.010 0.300 O4 N4 #9 O3 32 45 32 0 125.915 -2.121 0.004 -0.006 0.300 N1 C3 #12 C2 39 63 64 0 104.712 -2.543 0.013 -0.034 0.422 C2 C3 #12 N1 64 63 39 0 104.712 -2.543 0.003 -0.007 0.409 N1 C3 #12 H2 39 63 5 0 122.811 1.684 0.013 0.035 0.654 H2 C3 #12 N1 5 63 39 0 122.811 1.684 0.002 0.000 0.009 C2 C3 #12 H2 64 63 5 0 132.477 0.756 0.003 0.002 0.370 H2 C3 #12 C2 5 63 64 0 132.477 0.756 0.002 0.000 0.055 TOTAL STRETCH-BEND STRAIN ENERGY = 1.0239 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 C3 #12 45 39 63 63 0.000 0.000 0.020 N2 N1 C3 C1 #5 45 39 63 63 0.000 0.000 0.020 C1 N1 C3 N2 #2 63 39 63 45 0.000 0.000 0.020 N1 N2 O1 O2 #4 39 45 32 32 0.000 0.000 0.150 N1 N2 O2 O1 #3 39 45 32 32 0.000 0.000 0.150 O1 N2 O2 N1 #1 32 45 32 39 0.000 0.000 0.150 N1 C1 H1 N3 #7 39 63 5 66 0.000 0.000 0.068 N1 C1 N3 H1 #6 39 63 66 5 0.000 0.000 0.068 H1 C1 N3 N1 #1 5 63 66 39 0.000 0.000 0.068 N3 C2 N4 C3 #12 66 64 45 63 0.000 0.000 0.040 N3 C2 C3 N4 #9 66 64 63 45 0.000 0.000 0.040 N4 C2 C3 N3 #7 45 64 63 66 0.000 0.000 0.040 C2 N4 O3 O4 #11 64 45 32 32 0.000 0.000 0.150 C2 N4 O4 O3 #10 64 45 32 32 0.000 0.000 0.150 O3 N4 O4 C2 #8 32 45 32 64 0.000 0.000 0.150 N1 C3 C2 H2 #13 39 63 64 5 0.000 0.000 0.019 N1 C3 H2 C2 #8 39 63 5 64 0.000 0.000 0.019 C2 C3 H2 N1 #1 64 63 5 39 0.000 0.000 0.019 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #5 N3 #7 C2 39 63 66 64 0 0.000 0.000 0.000 7.000 0.000 N1 C3 #12 C2 #8 N3 39 63 64 66 0 0.002 0.000 0.000 7.000 0.000 N1 C3 #12 C2 #8 N4 39 63 64 45 0 -179.994 0.000 0.000 7.000 0.000 N2 N1 #1 C1 #5 H1 45 39 63 5 0 -0.002 0.000 0.000 4.000 0.000 N2 N1 #1 C1 #5 N3 45 39 63 66 0 180.000 0.000 0.000 4.000 0.000 N2 N1 #1 C3 #12 C2 45 39 63 64 0 180.000 0.000 0.000 4.000 0.000 N2 N1 #1 C3 #12 H2 45 39 63 5 0 0.003 0.000 0.000 4.000 0.000 O1 N2 #2 N1 #1 C1 32 45 39 63 0 -0.003 0.000 0.000 6.000 0.000 O1 N2 #2 N1 #1 C3 32 45 39 63 0 179.995 0.000 0.000 6.000 0.000 O2 N2 #2 N1 #1 C1 32 45 39 63 0 -179.997 0.000 0.000 6.000 0.000 O2 N2 #2 N1 #1 C3 32 45 39 63 0 0.002 0.000 0.000 6.000 0.000 C1 N1 #1 C3 #12 C2 63 39 63 64 0 -0.002 0.000 0.000 4.000 0.000 C1 N1 #1 C3 #12 H2 63 39 63 5 0 -179.998 0.000 0.000 4.000 0.000 C1 N3 #7 C2 #8 N4 63 66 64 45 0 179.995 0.000 0.000 7.000 0.000 C1 N3 #7 C2 #8 C3 63 66 64 63 0 -0.001 0.000 0.000 7.000 0.000 H1 C1 #5 N1 #1 C3 5 63 39 63 0 179.999 0.000 0.000 4.000 0.000 H1 C1 #5 N3 #7 C2 5 63 66 64 0 -179.998 0.000 0.000 7.000 0.000 N3 C1 #5 N1 #1 C3 66 63 39 63 0 0.001 0.000 0.000 4.000 0.000 N3 C2 #8 N4 #9 O3 66 64 45 32 0 179.999 0.000 0.000 1.800 0.000 N3 C2 #8 N4 #9 O4 66 64 45 32 0 0.002 0.000 0.000 1.800 0.000 N3 C2 #8 C3 #12 H2 66 64 63 5 0 179.998 0.000 0.000 7.000 0.000 N4 C2 #8 C3 #12 H2 45 64 63 5 0 0.002 0.000 0.000 7.000 0.000 O3 N4 #9 C2 #8 C3 32 45 64 63 0 -0.006 0.000 0.000 1.800 0.000 O4 N4 #9 C2 #8 C3 32 45 64 63 0 179.998 0.000 0.000 1.800 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 84.281 8.785 18.747 -9.962 75.496 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #5 O1 #3 2.735 2.593 3.985 -1.392 -1.697 3.955 0.064 C1 #5 O2 #4 3.534 -0.007 0.261 -0.268 -1.319 3.955 0.064 H1 #6 N2 #2 2.804 0.332 0.647 -0.315 11.571 3.667 0.028 H1 #6 O1 #3 2.540 0.500 0.929 -0.429 -10.002 3.368 0.034 N3 #7 N2 #2 3.602 -0.053 0.158 -0.211 -34.083 3.850 0.068 N3 #7 O1 #3 4.027 -0.055 0.019 -0.074 23.941 3.620 0.074 C2 #8 N2 #2 3.584 0.041 0.381 -0.341 18.552 4.115 0.069 C2 #8 O1 #3 4.384 -0.049 0.017 -0.065 -11.924 3.955 0.064 C2 #8 O2 #4 4.074 -0.062 0.044 -0.106 -12.820 3.955 0.064 C2 #8 H1 #6 3.196 0.049 0.199 -0.150 3.524 3.793 0.025 N4 #9 N1 #1 3.601 -0.016 0.273 -0.289 30.107 4.006 0.072 N4 #9 C1 #5 3.524 0.085 0.464 -0.380 2.444 4.115 0.069 O3 #10 N1 #1 4.141 -0.059 0.025 -0.084 -18.920 3.823 0.071 O3 #10 C1 #5 4.416 -0.047 0.015 -0.062 -1.411 3.955 0.064 O3 #10 N3 #7 3.554 -0.074 0.094 -0.167 20.313 3.620 0.074 O4 #11 C1 #5 4.019 -0.063 0.052 -0.116 -1.549 3.955 0.064 O4 #11 N3 #7 2.747 0.986 1.872 -0.886 26.173 3.620 0.074 C3 #12 O1 #3 3.547 -0.012 0.250 -0.262 10.860 3.955 0.064 C3 #12 O2 #4 2.760 2.353 3.666 -1.313 13.900 3.955 0.064 C3 #12 H1 #6 3.253 0.029 0.162 -0.134 -3.412 3.793 0.025 C3 #12 O3 #10 2.835 1.750 2.858 -1.108 13.541 3.955 0.064 C3 #12 O4 #11 3.604 -0.030 0.206 -0.236 10.689 3.955 0.064 H2 #13 N2 #2 2.833 0.287 0.582 -0.295 11.455 3.667 0.028 H2 #13 O2 #4 2.583 0.396 0.782 -0.385 -9.839 3.368 0.034 H2 #13 C1 #5 3.251 0.029 0.163 -0.134 0.413 3.793 0.025 H2 #13 N3 #7 3.341 -0.034 0.037 -0.071 -6.228 3.368 0.034 H2 #13 N4 #9 3.010 0.102 0.302 -0.200 11.732 3.667 0.028 H2 #13 O3 #10 2.845 0.064 0.271 -0.206 -8.947 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (4S*,6R*)-(8-OXO-3,9-DIOXA-1-AZA-4-BICYCLO(4.3.0)NONANYL)ME 981051418 New Structure Name/Conformational Index: KAVTEG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON O OR S 3 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 1 PI PAIR ON O OR S 10 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR C1 #2 CR O1 #3 OR C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 COO O2 #9 O=CO O3 #10 OC=O C7 #11 CR O4 #12 OC=O C8 #13 COO O5 #14 O=CO C9 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 8 C1 #2 1 O1 #3 6 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 3 O2 #9 7 O3 #10 6 C7 #11 1 O4 #12 6 C8 #13 3 O5 #14 7 C9 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 O2 #9 0.000 O3 #10 0.000 C7 #11 0.000 O4 #12 0.000 C8 #13 0.000 O5 #14 0.000 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.640 C1 #2 0.550 O1 #3 -0.560 C2 #4 0.280 C3 #5 0.000 C4 #6 0.270 C5 #7 0.061 C6 #8 0.659 O2 #9 -0.570 O3 #10 -0.050 C7 #11 0.280 O4 #12 -0.430 C8 #13 0.659 O5 #14 -0.570 C9 #15 0.061 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -0.39198 Bond Stretching 1.14066 Angle Bending 6.65211 Out-of-Plane Bending 0.00104 Stretch-Bend 0.34296 Bond Torsion Rotatable Bonds -0.47138 Ring Bonds -3.86455 Total Torsion -4.33593 Nonbonded vdW Repulsion 42.53164 vdW Attraction -25.80057 Net vdW 16.73107 Electrostatic -20.92389 RMS gradient = 2.75E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 8 1 0 1.458 1.451 0.007 0.017 5.084 N1 #1 C4 #6 8 1 0 1.459 1.451 0.008 0.026 5.084 N1 #1 O3 #10 8 6 0 1.466 1.450 0.016 0.091 5.059 C1 #2 O1 #3 1 6 0 1.423 1.418 0.005 0.008 5.047 C1 #2 H1 #16 1 5 0 1.097 1.093 0.004 0.006 4.766 C1 #2 H2 #17 1 5 0 1.096 1.093 0.003 0.002 4.766 O1 #3 C2 #4 6 1 0 1.433 1.418 0.015 0.074 5.047 C2 #4 C3 #5 1 1 0 1.521 1.508 0.013 0.053 4.258 C2 #4 C7 #11 1 1 0 1.535 1.508 0.027 0.208 4.258 C2 #4 H3 #18 1 5 0 1.097 1.093 0.004 0.004 4.766 C3 #5 C4 #6 1 1 0 1.538 1.508 0.030 0.266 4.258 C3 #5 H4 #19 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #5 H5 #20 1 5 0 1.098 1.093 0.005 0.009 4.766 C4 #6 C5 #7 1 1 0 1.516 1.508 0.008 0.019 4.258 C4 #6 H6 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #7 C6 #8 1 3 0 1.498 1.492 0.006 0.009 4.190 C5 #7 H7 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #7 H8 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #8 O2 #9 3 7 0 1.221 1.222 -0.001 0.001 12.950 C6 #8 O3 #10 3 6 0 1.373 1.355 0.018 0.128 5.801 C7 #11 O4 #12 1 6 0 1.441 1.418 0.023 0.184 5.047 C7 #11 H9 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #11 H10 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 O4 #12 C8 #13 6 3 0 1.360 1.355 0.005 0.009 5.801 C8 #13 O5 #14 3 7 0 1.223 1.222 0.001 0.001 12.950 C8 #13 C9 #15 3 1 0 1.498 1.492 0.006 0.009 4.190 C9 #15 H11 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #15 H12 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #15 H13 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.1407 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 1 8 1 0 113.274 107.018 6.256 0.894 1.090 C1 N1 #1 O3 1 8 6 0 107.357 102.829 4.528 0.564 1.297 C4 N1 #1 O3 1 8 6 0 102.892 102.829 0.063 0.000 1.297 N1 C1 #2 O1 8 1 6 0 114.070 112.223 1.847 0.098 1.333 N1 C1 #2 H1 8 1 5 0 109.850 110.297 -0.447 0.003 0.653 N1 C1 #2 H2 8 1 5 0 109.689 110.297 -0.608 0.005 0.653 O1 C1 #2 H1 6 1 5 0 109.097 108.577 0.520 0.005 0.781 O1 C1 #2 H2 6 1 5 0 107.750 108.577 -0.827 0.012 0.781 H1 C1 #2 H2 5 1 5 0 106.059 108.836 -2.777 0.089 0.516 C1 O1 #3 C2 1 6 1 0 111.197 106.926 4.271 0.464 1.197 O1 C2 #4 C3 6 1 1 0 107.223 108.133 -0.910 0.018 0.992 O1 C2 #4 C7 6 1 1 0 108.658 108.133 0.525 0.006 0.992 O1 C2 #4 H3 6 1 5 0 108.718 108.577 0.141 0.000 0.781 C3 C2 #4 C7 1 1 1 0 111.054 109.608 1.446 0.039 0.851 C3 C2 #4 H3 1 1 5 0 110.963 110.549 0.414 0.002 0.636 C7 C2 #4 H3 1 1 5 0 110.126 110.549 -0.423 0.003 0.636 C2 C3 #5 C4 1 1 1 0 110.133 109.608 0.525 0.005 0.851 C2 C3 #5 H4 1 1 5 0 110.717 110.549 0.168 0.000 0.636 C2 C3 #5 H5 1 1 5 0 108.960 110.549 -1.589 0.036 0.636 C4 C3 #5 H4 1 1 5 0 109.791 110.549 -0.758 0.008 0.636 C4 C3 #5 H5 1 1 5 0 110.242 110.549 -0.307 0.001 0.636 H4 C3 #5 H5 5 1 5 0 106.945 108.836 -1.891 0.041 0.516 N1 C4 #6 C3 8 1 1 0 114.708 108.290 6.418 0.670 0.777 N1 C4 #6 C5 8 1 1 0 100.928 108.290 -7.362 0.971 0.777 N1 C4 #6 H6 8 1 5 0 110.171 110.297 -0.126 0.000 0.653 C3 C4 #6 C5 1 1 1 0 111.076 109.608 1.468 0.040 0.851 C3 C4 #6 H6 1 1 5 0 109.037 110.549 -1.512 0.032 0.636 C5 C4 #6 H6 1 1 5 0 110.721 110.549 0.172 0.000 0.636 C4 C5 #7 C6 1 1 3 0 101.107 107.517 -6.410 0.731 0.777 C4 C5 #7 H7 1 1 5 0 112.274 110.549 1.725 0.041 0.636 C4 C5 #7 H8 1 1 5 0 112.660 110.549 2.111 0.061 0.636 C6 C5 #7 H7 3 1 5 0 108.827 108.385 0.442 0.003 0.650 C6 C5 #7 H8 3 1 5 0 110.887 108.385 2.502 0.088 0.650 H7 C5 #7 H8 5 1 5 0 110.672 108.836 1.836 0.038 0.516 C5 C6 #8 O2 1 3 7 0 125.787 124.410 1.377 0.039 0.938 C5 C6 #8 O3 1 3 6 0 108.839 109.716 -0.877 0.018 1.043 O2 C6 #8 O3 7 3 6 0 125.374 124.425 0.949 0.023 1.155 N1 O3 #10 C6 8 6 3 0 107.098 105.872 1.226 0.054 1.648 C2 C7 #11 O4 1 1 6 0 111.281 108.133 3.148 0.211 0.992 C2 C7 #11 H9 1 1 5 0 110.224 110.549 -0.325 0.001 0.636 C2 C7 #11 H10 1 1 5 0 111.813 110.549 1.264 0.022 0.636 O4 C7 #11 H9 6 1 5 0 106.070 108.577 -2.507 0.109 0.781 O4 C7 #11 H10 6 1 5 0 109.725 108.577 1.148 0.022 0.781 H9 C7 #11 H10 5 1 5 0 107.499 108.836 -1.337 0.020 0.516 C7 O4 #12 C8 1 6 3 0 115.378 108.055 7.323 1.030 0.923 O4 C8 #13 O5 6 3 7 0 125.305 124.425 0.880 0.019 1.155 O4 C8 #13 C9 6 3 1 0 110.126 109.716 0.411 0.004 1.043 O5 C8 #13 C9 7 3 1 0 124.567 124.410 0.157 0.001 0.938 C8 C9 #15 H11 3 1 5 0 109.343 108.385 0.958 0.013 0.650 C8 C9 #15 H12 3 1 5 0 109.808 108.385 1.423 0.029 0.650 C8 C9 #15 H13 3 1 5 0 109.842 108.385 1.457 0.030 0.650 H11 C9 #15 H12 5 1 5 0 108.637 108.836 -0.199 0.000 0.516 H11 C9 #15 H13 5 1 5 0 108.528 108.836 -0.308 0.001 0.516 H12 C9 #15 H13 5 1 5 0 110.649 108.836 1.813 0.037 0.516 TOTAL ANGLE STRAIN ENERGY = 6.6521 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 1 8 1 0 113.274 6.256 0.007 0.034 0.312 C4 N1 #1 C1 1 8 1 0 113.274 6.256 0.008 0.041 0.312 C1 N1 #1 O3 1 8 6 0 107.357 4.528 0.007 0.017 0.212 O3 N1 #1 C1 6 8 1 0 107.357 4.528 0.016 0.065 0.354 C4 N1 #1 O3 1 8 6 0 102.892 0.063 0.008 0.000 0.212 O3 N1 #1 C4 6 8 1 0 102.892 0.063 0.016 0.001 0.354 N1 C1 #2 O1 8 1 6 0 114.070 1.847 0.007 0.010 0.300 O1 C1 #2 N1 6 1 8 0 114.070 1.847 0.005 0.006 0.300 N1 C1 #2 H1 8 1 5 0 109.850 -0.447 0.007 -0.003 0.358 H1 C1 #2 N1 5 1 8 0 109.850 -0.447 0.004 0.000 0.027 N1 C1 #2 H2 8 1 5 0 109.689 -0.608 0.007 -0.004 0.358 H2 C1 #2 N1 5 1 8 0 109.689 -0.608 0.003 0.000 0.027 O1 C1 #2 H1 6 1 5 0 109.097 0.520 0.005 0.003 0.436 H1 C1 #2 O1 5 1 6 0 109.097 0.520 0.004 0.000 0.013 O1 C1 #2 H2 6 1 5 0 107.750 -0.827 0.005 -0.004 0.436 H2 C1 #2 O1 5 1 6 0 107.750 -0.827 0.003 0.000 0.013 H1 C1 #2 H2 5 1 5 0 106.059 -2.777 0.004 -0.003 0.115 H2 C1 #2 H1 5 1 5 0 106.059 -2.777 0.003 -0.002 0.115 C1 O1 #3 C2 1 6 1 0 111.197 4.271 0.005 0.015 0.309 C2 O1 #3 C1 1 6 1 0 111.197 4.271 0.015 0.048 0.309 O1 C2 #4 C3 6 1 1 0 107.223 -0.910 0.015 -0.014 0.417 C3 C2 #4 O1 1 1 6 0 107.223 -0.910 0.013 -0.005 0.173 O1 C2 #4 C7 6 1 1 0 108.658 0.525 0.015 0.008 0.417 C7 C2 #4 O1 1 1 6 0 108.658 0.525 0.027 0.006 0.173 O1 C2 #4 H3 6 1 5 0 108.718 0.141 0.015 0.002 0.436 H3 C2 #4 O1 5 1 6 0 108.718 0.141 0.004 0.000 0.013 C3 C2 #4 C7 1 1 1 0 111.054 1.446 0.013 0.010 0.206 C7 C2 #4 C3 1 1 1 0 111.054 1.446 0.027 0.020 0.206 C3 C2 #4 H3 1 1 5 0 110.963 0.414 0.013 0.003 0.227 H3 C2 #4 C3 5 1 1 0 110.963 0.414 0.004 0.000 0.070 C7 C2 #4 H3 1 1 5 0 110.126 -0.423 0.027 -0.006 0.227 H3 C2 #4 C7 5 1 1 0 110.126 -0.423 0.004 0.000 0.070 C2 C3 #5 C4 1 1 1 0 110.133 0.525 0.013 0.004 0.206 C4 C3 #5 C2 1 1 1 0 110.133 0.525 0.030 0.008 0.206 C2 C3 #5 H4 1 1 5 0 110.717 0.168 0.013 0.001 0.227 H4 C3 #5 C2 5 1 1 0 110.717 0.168 0.003 0.000 0.070 C2 C3 #5 H5 1 1 5 0 108.960 -1.589 0.013 -0.012 0.227 H5 C3 #5 C2 5 1 1 0 108.960 -1.589 0.005 -0.001 0.070 C4 C3 #5 H4 1 1 5 0 109.791 -0.758 0.030 -0.013 0.227 H4 C3 #5 C4 5 1 1 0 109.791 -0.758 0.003 0.000 0.070 C4 C3 #5 H5 1 1 5 0 110.242 -0.307 0.030 -0.005 0.227 H5 C3 #5 C4 5 1 1 0 110.242 -0.307 0.005 0.000 0.070 H4 C3 #5 H5 5 1 5 0 106.945 -1.891 0.003 -0.002 0.115 H5 C3 #5 H4 5 1 5 0 106.945 -1.891 0.005 -0.003 0.115 N1 C4 #6 C3 8 1 1 0 114.708 6.418 0.008 0.038 0.282 C3 C4 #6 N1 1 1 8 0 114.708 6.418 0.030 0.067 0.136 N1 C4 #6 C5 8 1 1 0 100.928 -7.362 0.008 -0.044 0.282 C5 C4 #6 N1 1 1 8 0 100.928 -7.362 0.008 -0.020 0.136 N1 C4 #6 H6 8 1 5 0 110.171 -0.126 0.008 -0.001 0.358 H6 C4 #6 N1 5 1 8 0 110.171 -0.126 0.003 0.000 0.027 C3 C4 #6 C5 1 1 1 0 111.076 1.468 0.030 0.023 0.206 C5 C4 #6 C3 1 1 1 0 111.076 1.468 0.008 0.006 0.206 C3 C4 #6 H6 1 1 5 0 109.037 -1.512 0.030 -0.026 0.227 H6 C4 #6 C3 5 1 1 0 109.037 -1.512 0.003 -0.001 0.070 C5 C4 #6 H6 1 1 5 0 110.721 0.172 0.008 0.001 0.227 H6 C4 #6 C5 5 1 1 0 110.721 0.172 0.003 0.000 0.070 C4 C5 #7 C6 1 1 3 0 101.107 -6.410 0.008 -0.027 0.211 C6 C5 #7 C4 3 1 1 0 101.107 -6.410 0.006 -0.008 0.092 C4 C5 #7 H7 1 1 5 0 112.274 1.725 0.008 0.008 0.227 H7 C5 #7 C4 5 1 1 0 112.274 1.725 0.002 0.001 0.070 C4 C5 #7 H8 1 1 5 0 112.660 2.111 0.008 0.010 0.227 H8 C5 #7 C4 5 1 1 0 112.660 2.111 0.000 0.000 0.070 C6 C5 #7 H7 3 1 5 0 108.827 0.442 0.006 0.001 0.157 H7 C5 #7 C6 5 1 3 0 108.827 0.442 0.002 0.000 0.115 C6 C5 #7 H8 3 1 5 0 110.887 2.502 0.006 0.006 0.157 H8 C5 #7 C6 5 1 3 0 110.887 2.502 0.000 0.000 0.115 H7 C5 #7 H8 5 1 5 0 110.672 1.836 0.002 0.001 0.115 H8 C5 #7 H7 5 1 5 0 110.672 1.836 0.000 0.000 0.115 C5 C6 #8 O2 1 3 7 0 125.787 1.377 0.006 0.003 0.154 O2 C6 #8 C5 7 3 1 0 125.787 1.377 -0.001 -0.002 0.856 C5 C6 #8 O3 1 3 6 0 108.839 -0.877 0.006 -0.004 0.338 O3 C6 #8 C5 6 3 1 0 108.839 -0.877 0.018 -0.029 0.732 O2 C6 #8 O3 7 3 6 0 125.374 0.949 -0.001 -0.001 0.578 O3 C6 #8 O2 6 3 7 0 125.374 0.949 0.018 0.021 0.494 N1 O3 #10 C6 8 6 3 0 107.098 1.226 0.016 0.015 0.300 C6 O3 #10 N1 3 6 8 0 107.098 1.226 0.018 0.016 0.300 C2 C7 #11 O4 1 1 6 0 111.281 3.148 0.027 0.037 0.173 O4 C7 #11 C2 6 1 1 0 111.281 3.148 0.023 0.076 0.417 C2 C7 #11 H9 1 1 5 0 110.224 -0.325 0.027 -0.005 0.227 H9 C7 #11 C2 5 1 1 0 110.224 -0.325 0.003 0.000 0.070 C2 C7 #11 H10 1 1 5 0 111.813 1.264 0.027 0.019 0.227 H10 C7 #11 C2 5 1 1 0 111.813 1.264 0.004 0.001 0.070 O4 C7 #11 H9 6 1 5 0 106.070 -2.507 0.023 -0.063 0.436 H9 C7 #11 O4 5 1 6 0 106.070 -2.507 0.003 0.000 0.013 O4 C7 #11 H10 6 1 5 0 109.725 1.148 0.023 0.029 0.436 H10 C7 #11 O4 5 1 6 0 109.725 1.148 0.004 0.000 0.013 H9 C7 #11 H10 5 1 5 0 107.499 -1.337 0.003 -0.001 0.115 H10 C7 #11 H9 5 1 5 0 107.499 -1.337 0.004 -0.001 0.115 C7 O4 #12 C8 1 6 3 0 115.378 7.323 0.023 -0.065 -0.153 C8 O4 #12 C7 3 6 1 0 115.378 7.323 0.005 0.021 0.252 O4 C8 #13 O5 6 3 7 0 125.305 0.880 0.005 0.005 0.494 O5 C8 #13 O4 7 3 6 0 125.305 0.880 0.001 0.002 0.578 O4 C8 #13 C9 6 3 1 0 110.126 0.411 0.005 0.003 0.732 C9 C8 #13 O4 1 3 6 0 110.126 0.411 0.006 0.002 0.338 O5 C8 #13 C9 7 3 1 0 124.567 0.157 0.001 0.000 0.856 C9 C8 #13 O5 1 3 7 0 124.567 0.157 0.006 0.000 0.154 C8 C9 #15 H11 3 1 5 0 109.343 0.958 0.006 0.002 0.157 H11 C9 #15 C8 5 1 3 0 109.343 0.958 0.001 0.000 0.115 C8 C9 #15 H12 3 1 5 0 109.808 1.423 0.006 0.003 0.157 H12 C9 #15 C8 5 1 3 0 109.808 1.423 0.000 0.000 0.115 C8 C9 #15 H13 3 1 5 0 109.842 1.457 0.006 0.003 0.157 H13 C9 #15 C8 5 1 3 0 109.842 1.457 0.000 0.000 0.115 H11 C9 #15 H12 5 1 5 0 108.637 -0.199 0.001 0.000 0.115 H12 C9 #15 H11 5 1 5 0 108.637 -0.199 0.000 0.000 0.115 H11 C9 #15 H13 5 1 5 0 108.528 -0.308 0.001 0.000 0.115 H13 C9 #15 H11 5 1 5 0 108.528 -0.308 0.000 0.000 0.115 H12 C9 #15 H13 5 1 5 0 110.649 1.813 0.000 0.000 0.115 H13 C9 #15 H12 5 1 5 0 110.649 1.813 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3430 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 O3 #10 1 8 1 6 61.561 0.000 0.000 C1 N1 O3 C4 #6 1 8 6 1 -57.812 0.000 0.000 C4 N1 O3 C1 #2 1 8 6 1 55.961 0.000 0.000 C5 C6 O2 O3 #10 1 3 7 6 0.000 0.000 0.141 C5 C6 O3 O2 #9 1 3 6 7 0.000 0.000 0.141 O2 C6 O3 C5 #7 7 3 6 1 0.000 0.000 0.141 O4 C8 O5 C9 #15 6 3 7 1 0.351 0.000 0.141 O4 C8 C9 O5 #14 6 3 1 7 -0.305 0.000 0.141 O5 C8 C9 O4 #12 7 3 1 6 0.348 0.000 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0010 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 O1 #3 C2 8 1 6 1 0 -61.351 0.000 0.000 0.000 0.200 N1 C4 #6 C3 #5 C2 8 1 1 1 0 45.398 -1.102 -1.420 -0.092 1.101 N1 C4 #6 C3 #5 H4 8 1 1 5 0 167.562 -0.032 -0.744 -1.235 0.337 N1 C4 #6 C3 #5 H5 8 1 1 5 0 -74.868 -1.571 -0.744 -1.235 0.337 N1 C4 #6 C5 #7 C6 8 1 1 3 5 37.826 0.329 0.200 -0.800 1.500 N1 C4 #6 C5 #7 H7 8 1 1 5 0 -78.010 -1.561 -0.744 -1.235 0.337 N1 C4 #6 C5 #7 H8 8 1 1 5 0 156.230 -0.118 -0.744 -1.235 0.337 N1 O3 #10 C6 #8 C5 8 6 3 1 5 -7.536 0.062 0.000 3.600 0.000 N1 O3 #10 C6 #8 O2 8 6 3 7 0 172.459 0.100 0.700 6.500 -0.400 C1 N1 #1 C4 #6 C3 1 8 1 1 0 -39.246 -0.002 -0.439 0.786 0.272 C1 N1 #1 C4 #6 C5 1 8 1 1 0 -158.718 0.165 -0.439 0.786 0.272 C1 N1 #1 C4 #6 H6 1 8 1 5 0 84.228 0.033 0.393 -0.385 0.562 C1 N1 #1 O3 #10 C6 1 8 6 3 0 152.233 -0.408 0.900 -1.100 -0.500 C1 O1 #3 C2 #4 C3 1 6 1 1 0 65.544 0.160 -0.681 0.755 0.755 C1 O1 #3 C2 #4 C7 1 6 1 1 0 -174.348 0.022 -0.681 0.755 0.755 C1 O1 #3 C2 #4 H3 1 6 1 5 0 -54.490 0.674 0.571 0.319 0.570 O1 C1 #2 N1 #1 C4 6 1 8 1 0 46.368 -0.096 0.000 -0.300 0.500 O1 C1 #2 N1 #1 O3 6 1 8 6 0 -66.519 -0.238 0.000 -0.300 0.500 O1 C2 #4 C3 #5 C4 6 1 1 1 0 -56.782 0.701 -0.688 1.757 0.477 O1 C2 #4 C3 #5 H4 6 1 1 5 0 -178.397 0.001 -0.654 1.072 0.279 O1 C2 #4 C3 #5 H5 6 1 1 5 0 64.254 0.404 -0.654 1.072 0.279 O1 C2 #4 C7 #11 O4 6 1 1 6 0 69.092 1.549 0.408 1.397 0.961 O1 C2 #4 C7 #11 H9 6 1 1 5 0 -48.301 0.078 -0.654 1.072 0.279 O1 C2 #4 C7 #11 H10 6 1 1 5 0 -167.814 0.068 -0.654 1.072 0.279 C2 O1 #3 C1 #2 H1 1 6 1 5 0 61.893 0.670 0.571 0.319 0.570 C2 O1 #3 C1 #2 H2 1 6 1 5 0 176.614 0.006 0.571 0.319 0.570 C2 C3 #5 C4 #6 C5 1 1 1 1 0 159.037 0.181 0.103 0.681 0.332 C2 C3 #5 C4 #6 H6 1 1 1 5 0 -78.679 -0.165 0.639 -0.630 0.264 C2 C7 #11 O4 #12 C8 1 1 6 3 0 78.619 -0.257 -0.547 0.000 0.320 C3 C2 #4 C7 #11 O4 1 1 1 6 0 -173.209 0.037 -0.688 1.757 0.477 C3 C2 #4 C7 #11 H9 1 1 1 5 0 69.398 -0.104 0.639 -0.630 0.264 C3 C2 #4 C7 #11 H10 1 1 1 5 0 -50.114 0.171 0.639 -0.630 0.264 C3 C4 #6 N1 #1 O3 1 1 8 6 0 76.323 0.201 -0.608 0.339 1.496 C3 C4 #6 C5 #7 C6 1 1 1 3 0 -84.223 -0.068 0.066 -0.156 0.143 C3 C4 #6 C5 #7 H7 1 1 1 5 0 159.941 0.012 0.639 -0.630 0.264 C3 C4 #6 C5 #7 H8 1 1 1 5 0 34.181 0.488 0.639 -0.630 0.264 C4 N1 #1 C1 #2 H1 1 8 1 5 0 -76.467 -0.023 0.393 -0.385 0.562 C4 N1 #1 C1 #2 H2 1 8 1 5 0 167.330 0.046 0.393 -0.385 0.562 C4 N1 #1 O3 #10 C6 1 8 6 3 5 32.483 0.119 0.000 0.000 0.274 C4 C3 #5 C2 #4 C7 1 1 1 1 0 -175.351 0.010 0.103 0.681 0.332 C4 C3 #5 C2 #4 H3 1 1 1 5 0 61.808 -0.018 0.639 -0.630 0.264 C4 C5 #7 C6 #8 O2 1 1 3 7 0 160.913 0.112 0.825 0.139 0.325 C4 C5 #7 C6 #8 O3 1 1 3 6 5 -19.092 0.000 0.000 0.000 0.000 C5 C4 #6 N1 #1 O3 1 1 8 6 5 -43.149 0.054 0.000 0.000 0.297 C5 C4 #6 C3 #5 H4 1 1 1 5 0 -78.800 -0.166 0.639 -0.630 0.264 C5 C4 #6 C3 #5 H5 1 1 1 5 0 38.770 0.395 0.639 -0.630 0.264 C6 C5 #7 C4 #6 H6 3 1 1 5 0 154.475 -0.002 -0.256 0.058 0.000 O2 C6 #8 C5 #7 H7 7 3 1 5 0 -80.724 -0.906 0.659 -1.407 0.308 O2 C6 #8 C5 #7 H8 7 3 1 5 0 41.234 0.035 0.659 -1.407 0.308 O3 N1 #1 C1 #2 H1 6 8 1 5 0 170.646 0.023 0.598 -0.158 0.399 O3 N1 #1 C1 #2 H2 6 8 1 5 0 54.443 0.377 0.598 -0.158 0.399 O3 N1 #1 C4 #6 H6 6 8 1 5 0 -160.203 0.097 0.598 -0.158 0.399 O3 C6 #8 C5 #7 H7 6 3 1 5 0 99.270 -0.366 0.000 -0.624 0.330 O3 C6 #8 C5 #7 H8 6 3 1 5 0 -138.771 -0.015 0.000 -0.624 0.330 C7 C2 #4 C3 #5 H4 1 1 1 5 0 63.034 -0.034 0.639 -0.630 0.264 C7 C2 #4 C3 #5 H5 1 1 1 5 0 -54.314 0.096 0.639 -0.630 0.264 C7 O4 #12 C8 #13 O5 1 6 3 7 0 -0.739 -0.251 0.682 7.184 -0.935 C7 O4 #12 C8 #13 C9 1 6 3 1 0 179.635 0.000 -1.244 5.482 0.365 O4 C7 #11 C2 #4 H3 6 1 1 5 0 -49.886 0.108 -0.654 1.072 0.279 O4 C8 #13 C9 #15 H11 6 3 1 5 0 -179.032 0.000 0.000 -0.624 0.330 O4 C8 #13 C9 #15 H12 6 3 1 5 0 61.861 -0.484 0.000 -0.624 0.330 O4 C8 #13 C9 #15 H13 6 3 1 5 0 -60.040 -0.468 0.000 -0.624 0.330 C8 O4 #12 C7 #11 H9 3 6 1 5 0 -161.494 -0.051 0.572 0.000 -0.304 C8 O4 #12 C7 #11 H10 3 6 1 5 0 -45.663 0.445 0.572 0.000 -0.304 O5 C8 #13 C9 #15 H11 7 3 1 5 0 1.338 0.966 0.659 -1.407 0.308 O5 C8 #13 C9 #15 H12 7 3 1 5 0 -117.768 -0.619 0.659 -1.407 0.308 O5 C8 #13 C9 #15 H13 7 3 1 5 0 120.331 -0.577 0.659 -1.407 0.308 H3 C2 #4 C3 #5 H4 5 1 1 5 0 -59.806 -0.822 0.284 -1.386 0.314 H3 C2 #4 C3 #5 H5 5 1 1 5 0 -177.155 -0.002 0.284 -1.386 0.314 H3 C2 #4 C7 #11 H9 5 1 1 5 0 -167.279 -0.030 0.284 -1.386 0.314 H3 C2 #4 C7 #11 H10 5 1 1 5 0 73.209 -1.051 0.284 -1.386 0.314 H4 C3 #5 C4 #6 H6 5 1 1 5 0 43.484 -0.356 0.284 -1.386 0.314 H5 C3 #5 C4 #6 H6 5 1 1 5 0 161.054 -0.067 0.284 -1.386 0.314 H6 C4 #6 C5 #7 H7 5 1 1 5 0 38.639 -0.199 0.284 -1.386 0.314 H6 C4 #6 C5 #7 H8 5 1 1 5 0 -87.121 -1.100 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -4.3359 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -4.664 16.731 42.532 -25.801 -20.924 -0.471 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.877 1.738 2.883 -1.145 -15.247 3.984 0.070 C3 #5 C1 #2 2.832 1.769 2.910 -1.141 0.000 3.938 0.068 C4 #6 O1 #3 2.814 1.129 2.032 -0.903 -13.148 3.771 0.068 C5 #7 C1 #2 3.622 -0.040 0.193 -0.234 2.275 3.938 0.068 C5 #7 O1 #3 4.026 -0.059 0.029 -0.088 -2.783 3.771 0.068 C5 #7 C2 #4 3.823 -0.066 0.099 -0.165 1.098 3.938 0.068 C6 #8 C1 #2 3.493 0.015 0.322 -0.307 25.479 3.961 0.068 C6 #8 O1 #3 3.861 -0.066 0.055 -0.121 -31.337 3.799 0.067 C6 #8 C2 #4 4.118 -0.064 0.041 -0.105 14.703 3.961 0.068 C6 #8 C3 #5 3.058 0.706 1.431 -0.724 0.000 3.961 0.068 O2 #9 N1 #1 3.468 -0.031 0.214 -0.246 25.827 3.805 0.067 O2 #9 C3 #5 4.035 -0.056 0.025 -0.082 0.000 3.747 0.067 O2 #9 C4 #6 3.500 -0.051 0.157 -0.208 -10.798 3.747 0.067 O3 #10 O1 #3 2.885 0.355 0.950 -0.595 2.376 3.558 0.076 O3 #10 C2 #4 3.553 -0.056 0.144 -0.200 -1.290 3.771 0.068 O3 #10 C3 #5 2.992 0.463 1.072 -0.609 0.000 3.771 0.068 C7 #11 N1 #1 4.315 -0.058 0.025 -0.083 -13.633 3.984 0.070 C7 #11 C1 #2 3.695 -0.054 0.151 -0.205 10.241 3.938 0.068 C7 #11 C4 #6 3.877 -0.067 0.083 -0.150 4.794 3.938 0.068 O4 #12 C1 #2 4.196 -0.050 0.017 -0.067 -18.496 3.771 0.068 O4 #12 O1 #3 2.945 0.234 0.755 -0.521 20.022 3.558 0.076 O4 #12 C3 #5 3.793 -0.068 0.063 -0.131 0.000 3.771 0.068 C8 #13 O1 #3 3.819 -0.067 0.063 -0.130 -31.671 3.799 0.067 C8 #13 C2 #4 3.086 0.619 1.303 -0.684 14.656 3.961 0.068 C8 #13 C3 #5 4.385 -0.051 0.018 -0.070 0.000 3.961 0.068 O5 #14 C2 #4 3.148 0.144 0.557 -0.413 -16.574 3.747 0.067 O5 #14 C3 #5 4.178 -0.049 0.016 -0.065 0.000 3.747 0.067 O5 #14 C7 #11 2.701 1.689 2.793 -1.104 -14.448 3.747 0.067 C9 #15 C2 #4 4.385 -0.050 0.017 -0.067 1.279 3.938 0.068 C9 #15 C7 #11 3.680 -0.052 0.159 -0.211 1.140 3.938 0.068 H1 #16 C2 #4 2.616 0.648 1.090 -0.442 0.000 3.599 0.028 H1 #16 C3 #5 3.290 -0.014 0.086 -0.101 0.000 3.599 0.028 H1 #16 C4 #6 2.830 0.222 0.489 -0.267 0.000 3.599 0.028 H1 #16 O3 #10 3.319 -0.035 0.036 -0.071 0.000 3.325 0.035 H2 #17 C2 #4 3.291 -0.015 0.086 -0.101 0.000 3.599 0.028 H2 #17 C3 #5 3.811 -0.025 0.013 -0.039 0.000 3.599 0.028 H2 #17 C4 #6 3.367 -0.022 0.065 -0.087 0.000 3.599 0.028 H2 #17 C6 #8 3.874 -0.024 0.012 -0.036 0.000 3.633 0.027 H2 #17 O3 #10 2.544 0.419 0.819 -0.400 0.000 3.325 0.035 H3 #18 N1 #1 3.164 0.026 0.170 -0.145 0.000 3.667 0.028 H3 #18 C1 #2 2.554 0.854 1.369 -0.515 0.000 3.599 0.028 H3 #18 C4 #6 2.776 0.297 0.599 -0.302 0.000 3.599 0.028 H3 #18 O4 #12 2.648 0.227 0.536 -0.309 0.000 3.325 0.035 H3 #18 C8 #13 2.784 0.319 0.627 -0.308 0.000 3.633 0.027 H3 #18 O5 #14 2.609 0.237 0.556 -0.319 0.000 3.280 0.036 H3 #18 H1 #16 2.329 0.178 0.387 -0.209 0.000 2.970 0.022 H4 #19 N1 #1 3.441 -0.022 0.062 -0.084 0.000 3.667 0.028 H4 #19 C1 #2 3.811 -0.025 0.013 -0.039 0.000 3.599 0.028 H4 #19 O1 #3 3.343 -0.035 0.033 -0.068 0.000 3.325 0.035 H4 #19 C5 #7 2.920 0.130 0.348 -0.218 0.000 3.599 0.028 H4 #19 C6 #8 3.787 -0.026 0.016 -0.042 0.000 3.633 0.027 H4 #19 C7 #11 2.797 0.265 0.553 -0.288 0.000 3.599 0.028 H4 #19 H3 #18 2.518 0.036 0.162 -0.126 0.000 2.970 0.022 H5 #20 N1 #1 2.915 0.183 0.429 -0.246 0.000 3.667 0.028 H5 #20 C1 #2 3.284 -0.014 0.088 -0.102 0.000 3.599 0.028 H5 #20 O1 #3 2.649 0.225 0.534 -0.309 0.000 3.325 0.035 H5 #20 C5 #7 2.619 0.638 1.077 -0.439 0.000 3.599 0.028 H5 #20 C6 #8 2.728 0.422 0.773 -0.351 0.000 3.633 0.027 H5 #20 O2 #9 3.459 -0.033 0.018 -0.051 0.000 3.280 0.036 H5 #20 O3 #10 2.820 0.059 0.265 -0.206 0.000 3.325 0.035 H5 #20 C7 #11 2.701 0.433 0.792 -0.360 0.000 3.599 0.028 H5 #20 H3 #18 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #21 C1 #2 2.898 0.148 0.377 -0.229 0.000 3.599 0.028 H6 #21 O1 #3 3.417 -0.034 0.025 -0.059 0.000 3.325 0.035 H6 #21 C2 #4 2.896 0.151 0.381 -0.230 0.000 3.599 0.028 H6 #21 C6 #8 3.277 -0.008 0.100 -0.108 0.000 3.633 0.027 H6 #21 O3 #10 3.249 -0.035 0.047 -0.082 0.000 3.325 0.035 H6 #21 H1 #16 2.876 -0.021 0.032 -0.053 0.000 2.970 0.022 H6 #21 H3 #18 2.743 -0.014 0.059 -0.073 0.000 2.970 0.022 H6 #21 H4 #19 2.393 0.113 0.288 -0.175 0.000 2.970 0.022 H6 #21 H5 #20 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022 H7 #22 N1 #1 2.711 0.519 0.911 -0.392 0.000 3.667 0.028 H7 #22 C3 #5 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028 H7 #22 O2 #9 2.881 0.012 0.180 -0.168 0.000 3.280 0.036 H7 #22 O3 #10 2.908 0.016 0.185 -0.169 0.000 3.325 0.035 H7 #22 H6 #21 2.415 0.096 0.261 -0.165 0.000 2.970 0.022 H8 #23 N1 #1 3.258 0.001 0.120 -0.120 0.000 3.667 0.028 H8 #23 C3 #5 2.624 0.624 1.058 -0.434 0.000 3.599 0.028 H8 #23 O2 #9 2.696 0.129 0.387 -0.258 0.000 3.280 0.036 H8 #23 O3 #10 3.187 -0.033 0.060 -0.093 0.000 3.325 0.035 H8 #23 H4 #19 2.679 -0.006 0.078 -0.085 0.000 2.970 0.022 H8 #23 H5 #20 2.558 0.021 0.136 -0.114 0.000 2.970 0.022 H8 #23 H6 #21 2.715 -0.011 0.066 -0.078 0.000 2.970 0.022 H9 #24 O1 #3 2.582 0.337 0.701 -0.364 0.000 3.325 0.035 H9 #24 C3 #5 2.846 0.203 0.461 -0.258 0.000 3.599 0.028 H9 #24 C8 #13 3.238 -0.001 0.115 -0.116 0.000 3.633 0.027 H9 #24 H3 #18 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #24 H5 #20 2.587 0.013 0.118 -0.106 0.000 2.970 0.022 H10 #25 O1 #3 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035 H10 #25 C3 #5 2.719 0.397 0.742 -0.345 0.000 3.599 0.028 H10 #25 C8 #13 2.556 0.919 1.451 -0.532 0.000 3.633 0.027 H10 #25 O5 #14 2.502 0.447 0.865 -0.418 0.000 3.280 0.036 H10 #25 H3 #18 2.621 0.004 0.101 -0.097 0.000 2.970 0.022 H10 #25 H4 #19 2.552 0.023 0.139 -0.116 0.000 2.970 0.022 H10 #25 H5 #20 2.930 -0.022 0.026 -0.047 0.000 2.970 0.022 H11 #26 O4 #12 3.278 -0.035 0.042 -0.077 0.000 3.325 0.035 H11 #26 O5 #14 2.554 0.333 0.699 -0.366 0.000 3.280 0.036 H12 #27 O4 #12 2.628 0.257 0.582 -0.325 0.000 3.325 0.035 H12 #27 O5 #14 3.098 -0.031 0.074 -0.105 0.000 3.280 0.036 H13 #28 O4 #12 2.614 0.279 0.615 -0.336 0.000 3.325 0.035 H13 #28 O5 #14 3.112 -0.032 0.070 -0.102 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: Z-4-METHYL-6-TETRAFLUOROETHYL-2-(TETRAFLUOROTHIOACYLMETHYLE 981051418 New Structure Name/Conformational Index: KECSIU RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S=C F1 #3 F F2 #4 F F3 #5 F F4 #6 F F5 #7 F F6 #8 F F7 #9 F F8 #10 F C1 #11 C=C C2 #12 C=C C3 #13 C=C C4 #14 C=C C5 #15 C=C C6 #16 CR C7 #17 C=C C8 #18 C=S C9 #19 CR C10 #20 CR C11 #21 CR C12 #22 CR H1 #23 HC H2 #24 HC H3 #25 HC H4 #26 HC H5 #27 HC H6 #28 HC H7 #29 HC H8 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 16 F1 #3 11 F2 #4 11 F3 #5 11 F4 #6 11 F5 #7 11 F6 #8 11 F7 #9 11 F8 #10 11 C1 #11 2 C2 #12 2 C3 #13 2 C4 #14 2 C5 #15 2 C6 #16 1 C7 #17 2 C8 #18 3 C9 #19 1 C10 #20 1 C11 #21 1 C12 #22 1 H1 #23 5 H2 #24 5 H3 #25 5 H4 #26 5 H5 #27 5 H6 #28 5 H7 #29 5 H8 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 F1 #3 0.000 F2 #4 0.000 F3 #5 0.000 F4 #6 0.000 F5 #7 0.000 F6 #8 0.000 F7 #9 0.000 F8 #10 0.000 C1 #11 0.000 C2 #12 0.000 C3 #13 0.000 C4 #14 0.000 C5 #15 0.000 C6 #16 0.000 C7 #17 0.000 C8 #18 0.000 C9 #19 0.000 C10 #20 0.000 C11 #21 0.000 C12 #22 0.000 H1 #23 0.000 H2 #24 0.000 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.000 H7 #29 0.000 H8 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.202 S2 #2 -0.380 F1 #3 -0.340 F2 #4 -0.340 F3 #5 -0.340 F4 #6 -0.340 F5 #7 -0.340 F6 #8 -0.340 F7 #9 -0.340 F8 #10 -0.340 C1 #11 0.101 C2 #12 -0.150 C3 #13 -0.138 C4 #14 -0.150 C5 #15 -0.037 C6 #16 0.138 C7 #17 -0.136 C8 #18 0.305 C9 #19 0.741 C10 #20 0.680 C11 #21 0.818 C12 #22 0.680 H1 #23 0.150 H2 #24 0.150 H3 #25 0.000 H4 #26 0.000 H5 #27 0.000 H6 #28 0.150 H7 #29 0.000 H8 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 141.51880 Bond Stretching 3.10265 Angle Bending 7.99285 Out-of-Plane Bending 0.11232 Stretch-Bend 0.49872 Bond Torsion Rotatable Bonds 3.86567 Ring Bonds 1.45666 Total Torsion 5.32234 Nonbonded vdW Repulsion 56.35134 vdW Attraction -33.76506 Net vdW 22.58628 Electrostatic 101.90364 RMS gradient = 2.67E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #11 15 2 0 1.742 1.720 0.022 0.128 3.896 S1 #1 C5 #15 15 2 0 1.749 1.720 0.029 0.215 3.896 S2 #2 C8 #18 16 3 0 1.693 1.665 0.028 0.261 4.735 F1 #3 C9 #19 11 1 0 1.369 1.360 0.009 0.037 6.011 F2 #4 C9 #19 11 1 0 1.368 1.360 0.008 0.030 6.011 F3 #5 C10 #20 11 1 0 1.362 1.360 0.002 0.001 6.011 F4 #6 C10 #20 11 1 0 1.359 1.360 -0.001 0.000 6.011 F5 #7 C11 #21 11 1 0 1.369 1.360 0.009 0.036 6.011 F6 #8 C11 #21 11 1 0 1.375 1.360 0.015 0.093 6.011 F7 #9 C12 #22 11 1 0 1.358 1.360 -0.002 0.002 6.011 F8 #10 C12 #22 11 1 0 1.361 1.360 0.001 0.001 6.011 C1 #11 C2 #12 2 2 1 1.454 1.430 0.024 0.218 5.310 C1 #11 C7 #17 2 2 0 1.348 1.333 0.015 0.143 9.505 C2 #12 C3 #13 2 2 0 1.342 1.333 0.009 0.053 9.505 C2 #12 H1 #23 2 5 0 1.089 1.083 0.006 0.013 5.170 C3 #13 C4 #14 2 2 1 1.446 1.430 0.016 0.096 5.310 C3 #13 C6 #16 2 1 0 1.503 1.482 0.021 0.140 4.539 C4 #14 C5 #15 2 2 0 1.346 1.333 0.013 0.116 9.505 C4 #14 H2 #24 2 5 0 1.090 1.083 0.007 0.019 5.170 C5 #15 C11 #21 2 1 0 1.524 1.482 0.042 0.537 4.539 C6 #16 H3 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #16 H4 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #16 H5 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #17 C8 #18 2 3 1 1.499 1.468 0.031 0.306 4.565 C7 #17 H6 #28 2 5 0 1.088 1.083 0.005 0.011 5.170 C8 #18 C9 #19 3 1 0 1.528 1.492 0.036 0.369 4.190 C9 #19 C10 #20 1 1 0 1.525 1.508 0.017 0.085 4.258 C10 #20 H7 #29 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #21 C12 #22 1 1 0 1.533 1.508 0.025 0.186 4.258 C12 #22 H8 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.1027 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C5 2 15 2 0 103.216 95.108 8.108 1.949 1.434 S1 C1 #11 C2 15 2 2 1 120.496 119.466 1.030 0.022 0.949 S1 C1 #11 C7 15 2 2 0 121.180 121.553 -0.373 0.003 0.931 C2 C1 #11 C7 2 2 2 1 118.229 121.550 -3.321 0.185 0.747 C1 C2 #12 C3 2 2 2 1 125.182 121.550 3.632 0.211 0.747 C1 C2 #12 H1 2 2 5 1 116.651 118.442 -1.791 0.033 0.463 C3 C2 #12 H1 2 2 5 0 118.166 121.004 -2.838 0.096 0.535 C2 C3 #13 C4 2 2 2 1 121.576 121.550 0.026 0.000 0.747 C2 C3 #13 C6 2 2 1 0 122.117 122.141 -0.024 0.000 0.672 C4 C3 #13 C6 2 2 1 1 116.297 116.929 -0.632 0.006 0.684 C3 C4 #14 C5 2 2 2 1 125.377 121.550 3.827 0.233 0.747 C3 C4 #14 H2 2 2 5 1 115.549 118.442 -2.893 0.087 0.463 C5 C4 #14 H2 2 2 5 0 119.075 121.004 -1.929 0.044 0.535 S1 C5 #15 C4 15 2 2 0 122.818 121.553 1.265 0.032 0.931 S1 C5 #15 C11 15 2 1 0 116.728 119.465 -2.737 0.157 0.939 C4 C5 #15 C11 2 2 1 0 120.440 122.141 -1.701 0.043 0.672 C3 C6 #16 H3 2 1 5 0 112.029 110.292 1.737 0.041 0.632 C3 C6 #16 H4 2 1 5 0 110.510 110.292 0.218 0.001 0.632 C3 C6 #16 H5 2 1 5 0 110.596 110.292 0.304 0.001 0.632 H3 C6 #16 H4 5 1 5 0 107.504 108.836 -1.332 0.020 0.516 H3 C6 #16 H5 5 1 5 0 107.532 108.836 -1.304 0.019 0.516 H4 C6 #16 H5 5 1 5 0 108.528 108.836 -0.308 0.001 0.516 C1 C7 #17 C8 2 2 3 1 126.693 111.297 15.396 2.528 0.545 C1 C7 #17 H6 2 2 5 0 120.657 121.004 -0.347 0.001 0.535 C8 C7 #17 H6 3 2 5 1 112.613 117.291 -4.678 0.241 0.487 S2 C8 #18 C7 16 3 2 1 122.885 124.850 -1.965 0.076 0.881 S2 C8 #18 C9 16 3 1 0 120.793 119.986 0.807 0.013 0.949 C7 C8 #18 C9 2 3 1 1 116.211 116.853 -0.642 0.010 1.106 F1 C9 #19 F2 11 1 11 0 104.923 106.081 -1.158 0.049 1.638 F1 C9 #19 C8 11 1 3 0 110.627 110.328 0.299 0.002 1.189 F1 C9 #19 C10 11 1 1 0 109.714 108.313 1.401 0.052 1.225 F2 C9 #19 C8 11 1 3 0 111.648 110.328 1.320 0.045 1.189 F2 C9 #19 C10 11 1 1 0 109.272 108.313 0.959 0.025 1.225 C8 C9 #19 C10 3 1 1 0 110.506 107.517 2.989 0.149 0.777 F3 C10 #20 F4 11 1 11 0 105.860 106.081 -0.221 0.002 1.638 F3 C10 #20 C9 11 1 1 0 110.507 108.313 2.194 0.127 1.225 F3 C10 #20 H7 11 1 5 0 107.868 107.897 -0.029 0.000 0.875 F4 C10 #20 C9 11 1 1 0 110.877 108.313 2.564 0.173 1.225 F4 C10 #20 H7 11 1 5 0 108.732 107.897 0.835 0.013 0.875 C9 C10 #20 H7 1 1 5 0 112.717 110.549 2.168 0.065 0.636 F5 C11 #21 F6 11 1 11 0 103.998 106.081 -2.083 0.158 1.638 F5 C11 #21 C5 11 1 2 0 110.976 110.419 0.557 0.008 1.192 F5 C11 #21 C12 11 1 1 0 109.028 108.313 0.715 0.014 1.225 F6 C11 #21 C5 11 1 2 0 110.374 110.419 -0.045 0.000 1.192 F6 C11 #21 C12 11 1 1 0 107.458 108.313 -0.855 0.020 1.225 C5 C11 #21 C12 2 1 1 0 114.435 109.445 4.990 0.388 0.736 F7 C12 #22 F8 11 1 11 0 106.445 106.081 0.364 0.005 1.638 F7 C12 #22 C11 11 1 1 0 112.422 108.313 4.109 0.440 1.225 F7 C12 #22 H8 11 1 5 0 108.015 107.897 0.118 0.000 0.875 F8 C12 #22 C11 11 1 1 0 111.086 108.313 2.773 0.203 1.225 F8 C12 #22 H8 11 1 5 0 107.967 107.897 0.070 0.000 0.875 C11 C12 #22 H8 1 1 5 0 110.694 110.549 0.145 0.000 0.636 TOTAL ANGLE STRAIN ENERGY = 7.9928 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C5 2 15 2 0 103.216 8.108 0.022 0.133 0.300 C5 S1 #1 C1 2 15 2 0 103.216 8.108 0.029 0.174 0.300 S1 C1 #11 C2 15 2 2 1 120.496 1.030 0.022 0.028 0.500 C2 C1 #11 S1 2 2 15 1 120.496 1.030 0.024 0.019 0.300 S1 C1 #11 C7 15 2 2 0 121.180 -0.373 0.022 -0.010 0.500 C7 C1 #11 S1 2 2 15 0 121.180 -0.373 0.015 -0.004 0.300 C2 C1 #11 C7 2 2 2 1 118.229 -3.321 0.024 -0.051 0.250 C7 C1 #11 C2 2 2 2 1 118.229 -3.321 0.015 -0.027 0.219 C1 C2 #12 C3 2 2 2 1 125.182 3.632 0.024 0.056 0.250 C3 C2 #12 C1 2 2 2 1 125.182 3.632 0.009 0.018 0.219 C1 C2 #12 H1 2 2 5 1 116.651 -1.791 0.024 -0.029 0.267 H1 C2 #12 C1 5 2 2 1 116.651 -1.791 0.006 -0.004 0.159 C3 C2 #12 H1 2 2 5 0 118.166 -2.838 0.009 -0.013 0.207 H1 C2 #12 C3 5 2 2 0 118.166 -2.838 0.006 -0.007 0.157 C2 C3 #13 C4 2 2 2 1 121.576 0.026 0.009 0.000 0.219 C4 C3 #13 C2 2 2 2 1 121.576 0.026 0.016 0.000 0.250 C2 C3 #13 C6 2 2 1 0 122.117 -0.024 0.009 0.000 0.207 C6 C3 #13 C2 1 2 2 0 122.117 -0.024 0.021 0.000 0.203 C4 C3 #13 C6 2 2 1 2 116.297 -0.632 0.016 -0.007 0.269 C6 C3 #13 C4 1 2 2 2 116.297 -0.632 0.021 -0.007 0.222 C3 C4 #14 C5 2 2 2 1 125.377 3.827 0.016 0.039 0.250 C5 C4 #14 C3 2 2 2 1 125.377 3.827 0.013 0.028 0.219 C3 C4 #14 H2 2 2 5 1 115.549 -2.893 0.016 -0.031 0.267 H2 C4 #14 C3 5 2 2 1 115.549 -2.893 0.007 -0.008 0.159 C5 C4 #14 H2 2 2 5 0 119.075 -1.929 0.013 -0.013 0.207 H2 C4 #14 C5 5 2 2 0 119.075 -1.929 0.007 -0.005 0.157 S1 C5 #15 C4 15 2 2 0 122.818 1.265 0.029 0.045 0.500 C4 C5 #15 S1 2 2 15 0 122.818 1.265 0.013 0.013 0.300 S1 C5 #15 C11 15 2 1 0 116.728 -2.737 0.029 -0.098 0.500 C11 C5 #15 S1 1 2 15 0 116.728 -2.737 0.042 -0.087 0.300 C4 C5 #15 C11 2 2 1 0 120.440 -1.701 0.013 -0.012 0.207 C11 C5 #15 C4 1 2 2 0 120.440 -1.701 0.042 -0.037 0.203 C3 C6 #16 H3 2 1 5 0 112.029 1.737 0.021 0.022 0.234 H3 C6 #16 C3 5 1 2 0 112.029 1.737 0.002 0.001 0.088 C3 C6 #16 H4 2 1 5 0 110.510 0.218 0.021 0.003 0.234 H4 C6 #16 C3 5 1 2 0 110.510 0.218 0.002 0.000 0.088 C3 C6 #16 H5 2 1 5 0 110.596 0.304 0.021 0.004 0.234 H5 C6 #16 C3 5 1 2 0 110.596 0.304 0.002 0.000 0.088 H3 C6 #16 H4 5 1 5 0 107.504 -1.332 0.002 -0.001 0.115 H4 C6 #16 H3 5 1 5 0 107.504 -1.332 0.002 -0.001 0.115 H3 C6 #16 H5 5 1 5 0 107.532 -1.304 0.002 -0.001 0.115 H5 C6 #16 H3 5 1 5 0 107.532 -1.304 0.002 -0.001 0.115 H4 C6 #16 H5 5 1 5 0 108.528 -0.308 0.002 0.000 0.115 H5 C6 #16 H4 5 1 5 0 108.528 -0.308 0.002 0.000 0.115 C1 C7 #17 C8 2 2 3 2 126.693 15.396 0.015 0.088 0.155 C8 C7 #17 C1 3 2 2 2 126.693 15.396 0.031 0.136 0.112 C1 C7 #17 H6 2 2 5 0 120.657 -0.347 0.015 -0.003 0.207 H6 C7 #17 C1 5 2 2 0 120.657 -0.347 0.005 -0.001 0.157 C8 C7 #17 H6 3 2 5 1 112.613 -4.678 0.031 -0.098 0.264 H6 C7 #17 C8 5 2 3 1 112.613 -4.678 0.005 -0.010 0.156 S2 C8 #18 C7 16 3 2 1 122.885 -1.965 0.028 -0.070 0.500 C7 C8 #18 S2 2 3 16 1 122.885 -1.965 0.031 -0.047 0.300 S2 C8 #18 C9 16 3 1 0 120.793 0.807 0.028 0.029 0.500 C9 C8 #18 S2 1 3 16 0 120.793 0.807 0.036 0.022 0.300 C7 C8 #18 C9 2 3 1 2 116.211 -0.642 0.031 -0.021 0.409 C9 C8 #18 C7 1 3 2 2 116.211 -0.642 0.036 -0.014 0.246 F1 C9 #19 F2 11 1 11 0 104.923 -1.158 0.009 -0.016 0.586 F2 C9 #19 F1 11 1 11 0 104.923 -1.158 0.008 -0.014 0.586 F1 C9 #19 C8 11 1 3 0 110.627 0.299 0.009 0.002 0.300 C8 C9 #19 F1 3 1 11 0 110.627 0.299 0.036 0.008 0.300 F1 C9 #19 C10 11 1 1 0 109.714 1.401 0.009 0.021 0.633 C10 C9 #19 F1 1 1 11 0 109.714 1.401 0.017 0.012 0.209 F2 C9 #19 C8 11 1 3 0 111.648 1.320 0.008 0.008 0.300 C8 C9 #19 F2 3 1 11 0 111.648 1.320 0.036 0.036 0.300 F2 C9 #19 C10 11 1 1 0 109.272 0.959 0.008 0.013 0.633 C10 C9 #19 F2 1 1 11 0 109.272 0.959 0.017 0.009 0.209 C8 C9 #19 C10 3 1 1 0 110.506 2.989 0.036 0.025 0.092 C10 C9 #19 C8 1 1 3 0 110.506 2.989 0.017 0.027 0.211 F3 C10 #20 F4 11 1 11 0 105.860 -0.221 0.002 -0.001 0.586 F4 C10 #20 F3 11 1 11 0 105.860 -0.221 -0.001 0.000 0.586 F3 C10 #20 C9 11 1 1 0 110.507 2.194 0.002 0.006 0.633 C9 C10 #20 F3 1 1 11 0 110.507 2.194 0.017 0.020 0.209 F3 C10 #20 H7 11 1 5 0 107.868 -0.029 0.002 0.000 0.452 H7 C10 #20 F3 5 1 11 0 107.868 -0.029 0.000 0.000 0.003 F4 C10 #20 C9 11 1 1 0 110.877 2.564 -0.001 -0.004 0.633 C9 C10 #20 F4 1 1 11 0 110.877 2.564 0.017 0.023 0.209 F4 C10 #20 H7 11 1 5 0 108.732 0.835 -0.001 -0.001 0.452 H7 C10 #20 F4 5 1 11 0 108.732 0.835 0.000 0.000 0.003 C9 C10 #20 H7 1 1 5 0 112.717 2.168 0.017 0.021 0.227 H7 C10 #20 C9 5 1 1 0 112.717 2.168 0.000 0.000 0.070 F5 C11 #21 F6 11 1 11 0 103.998 -2.083 0.009 -0.028 0.586 F6 C11 #21 F5 11 1 11 0 103.998 -2.083 0.015 -0.046 0.586 F5 C11 #21 C5 11 1 2 0 110.976 0.557 0.009 0.004 0.300 C5 C11 #21 F5 2 1 11 0 110.976 0.557 0.042 0.018 0.300 F5 C11 #21 C12 11 1 1 0 109.028 0.715 0.009 0.010 0.633 C12 C11 #21 F5 1 1 11 0 109.028 0.715 0.025 0.009 0.209 F6 C11 #21 C5 11 1 2 0 110.374 -0.045 0.015 -0.001 0.300 C5 C11 #21 F6 2 1 11 0 110.374 -0.045 0.042 -0.001 0.300 F6 C11 #21 C12 11 1 1 0 107.458 -0.855 0.015 -0.020 0.633 C12 C11 #21 F6 1 1 11 0 107.458 -0.855 0.025 -0.011 0.209 C5 C11 #21 C12 2 1 1 0 114.435 4.990 0.042 0.104 0.197 C12 C11 #21 C5 1 1 2 0 114.435 4.990 0.025 0.043 0.136 F7 C12 #22 F8 11 1 11 0 106.445 0.364 -0.002 -0.001 0.586 F8 C12 #22 F7 11 1 11 0 106.445 0.364 0.001 0.001 0.586 F7 C12 #22 C11 11 1 1 0 112.422 4.109 -0.002 -0.015 0.633 C11 C12 #22 F7 1 1 11 0 112.422 4.109 0.025 0.055 0.209 F7 C12 #22 H8 11 1 5 0 108.015 0.118 -0.002 0.000 0.452 H8 C12 #22 F7 5 1 11 0 108.015 0.118 0.001 0.000 0.003 F8 C12 #22 C11 11 1 1 0 111.086 2.773 0.001 0.006 0.633 C11 C12 #22 F8 1 1 11 0 111.086 2.773 0.025 0.037 0.209 F8 C12 #22 H8 11 1 5 0 107.967 0.070 0.001 0.000 0.452 H8 C12 #22 F8 5 1 11 0 107.967 0.070 0.001 0.000 0.003 C11 C12 #22 H8 1 1 5 0 110.694 0.145 0.025 0.002 0.227 H8 C12 #22 C11 5 1 1 0 110.694 0.145 0.001 0.000 0.070 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4987 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 C7 #17 15 2 2 2 -3.080 0.004 0.020 S1 C1 C7 C2 #12 15 2 2 2 3.102 0.004 0.020 C2 C1 C7 S1 #1 2 2 2 15 -3.012 0.004 0.020 C1 C2 C3 H1 #23 2 2 2 5 0.217 0.000 0.013 C1 C2 H1 C3 #13 2 2 5 2 -0.198 0.000 0.013 C3 C2 H1 C1 #11 2 2 5 2 0.201 0.000 0.013 C2 C3 C4 C6 #16 2 2 2 1 1.019 0.001 0.027 C2 C3 C6 C4 #14 2 2 1 2 -1.025 0.001 0.027 C4 C3 C6 C2 #12 2 2 1 2 0.969 0.001 0.027 C3 C4 C5 H2 #24 2 2 2 5 0.076 0.000 0.013 C3 C4 H2 C5 #15 2 2 5 2 -0.068 0.000 0.013 C5 C4 H2 C3 #13 2 2 5 2 0.071 0.000 0.013 S1 C5 C4 C11 #21 15 2 2 1 -1.173 0.001 0.020 S1 C5 C11 C4 #14 15 2 1 2 1.104 0.001 0.020 C4 C5 C11 S1 #1 2 2 1 15 -1.144 0.001 0.020 C1 C7 C8 H6 #28 2 2 3 5 2.049 0.001 0.012 C1 C7 H6 C8 #18 2 2 5 3 -1.910 0.001 0.012 C8 C7 H6 C1 #11 3 2 5 2 1.780 0.001 0.012 S2 C8 C7 C9 #19 16 3 2 1 3.404 0.033 0.130 S2 C8 C9 C7 #17 16 3 1 2 -3.328 0.032 0.130 C7 C8 C9 S2 #2 2 3 1 16 3.186 0.029 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1123 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #11 C2 #12 C3 15 2 2 2 1 -9.287 0.047 0.000 1.800 0.000 S1 C1 #11 C2 #12 H1 15 2 2 5 1 170.956 0.044 0.000 1.800 0.000 S1 C1 #11 C7 #17 C8 15 2 2 3 0 1.976 0.014 0.000 12.000 0.000 S1 C1 #11 C7 #17 H6 15 2 2 5 0 -175.642 0.069 0.000 12.000 0.000 S1 C5 #15 C4 #14 C3 15 2 2 2 0 -0.552 0.001 0.000 12.000 0.000 S1 C5 #15 C4 #14 H2 15 2 2 5 0 179.361 0.001 0.000 12.000 0.000 S1 C5 #15 C11 #21 F5 15 2 1 11 0 -46.837 0.000 0.000 0.000 0.000 S1 C5 #15 C11 #21 F6 15 2 1 11 0 -161.591 0.000 0.000 0.000 0.000 S1 C5 #15 C11 #21 C12 15 2 1 1 0 77.061 0.000 0.000 0.000 0.000 S2 C8 #18 C7 #17 C1 16 3 2 2 1 71.168 2.240 0.000 2.500 0.000 S2 C8 #18 C7 #17 H6 16 3 2 5 1 -111.052 2.177 0.000 2.500 0.000 S2 C8 #18 C9 #19 F1 16 3 1 11 0 152.033 0.222 0.000 0.400 0.300 S2 C8 #18 C9 #19 F2 16 3 1 11 0 35.582 0.242 0.000 0.400 0.300 S2 C8 #18 C9 #19 C10 16 3 1 1 0 -86.259 0.519 0.000 0.400 0.300 F1 C9 #19 C8 #18 C7 11 1 3 2 2 -24.257 0.311 0.000 0.500 0.350 F1 C9 #19 C10 #20 F3 11 1 1 11 0 -57.090 -0.673 -0.387 -0.543 1.405 F1 C9 #19 C10 #20 F4 11 1 1 11 0 59.970 -0.697 -0.387 -0.543 1.405 F1 C9 #19 C10 #20 H7 11 1 1 5 0 -177.869 0.002 0.000 0.516 0.291 F2 C9 #19 C8 #18 C7 11 1 3 2 2 -140.709 0.457 0.000 0.500 0.350 F2 C9 #19 C10 #20 F3 11 1 1 11 0 57.433 -0.677 -0.387 -0.543 1.405 F2 C9 #19 C10 #20 F4 11 1 1 11 0 174.494 0.023 -0.387 -0.543 1.405 F2 C9 #19 C10 #20 H7 11 1 1 5 0 -63.345 0.414 0.000 0.516 0.291 F3 C10 #20 C9 #19 C8 11 1 1 3 0 -179.336 0.000 0.000 0.000 0.300 F4 C10 #20 C9 #19 C8 11 1 1 3 0 -62.275 0.001 0.000 0.000 0.300 F5 C11 #21 C5 #15 C4 11 1 2 2 0 131.883 -0.589 0.000 0.000 -0.650 F5 C11 #21 C12 #22 F7 11 1 1 11 0 63.442 -0.703 -0.387 -0.543 1.405 F5 C11 #21 C12 #22 F8 11 1 1 11 0 -177.394 0.005 -0.387 -0.543 1.405 F5 C11 #21 C12 #22 H8 11 1 1 5 0 -57.455 0.368 0.000 0.516 0.291 F6 C11 #21 C5 #15 C4 11 1 2 2 0 17.129 -0.528 0.000 0.000 -0.650 F6 C11 #21 C12 #22 F7 11 1 1 11 0 175.570 0.015 -0.387 -0.543 1.405 F6 C11 #21 C12 #22 F8 11 1 1 11 0 -65.265 -0.696 -0.387 -0.543 1.405 F6 C11 #21 C12 #22 H8 11 1 1 5 0 54.673 0.349 0.000 0.516 0.291 F7 C12 #22 C11 #21 C5 11 1 1 2 0 -61.490 0.000 0.000 0.000 0.300 F8 C12 #22 C11 #21 C5 11 1 1 2 0 57.674 0.001 0.000 0.000 0.300 C1 S1 #1 C5 #15 C4 2 15 2 2 0 -8.012 0.028 0.000 1.423 0.000 C1 S1 #1 C5 #15 C11 2 15 2 1 0 170.675 0.037 0.000 1.423 0.000 C1 C2 #12 C3 #13 C4 2 2 2 2 0 -1.242 0.006 0.000 12.000 0.000 C1 C2 #12 C3 #13 C6 2 2 2 1 0 179.962 0.000 0.000 12.000 0.000 C1 C7 #17 C8 #18 C9 2 2 3 1 1 -112.627 0.754 -0.325 1.553 -0.487 C2 C1 #11 S1 #1 C5 2 2 15 2 2 12.372 0.065 0.000 1.423 0.000 C2 C1 #11 C7 #17 C8 2 2 2 3 0 178.454 0.009 0.000 12.000 0.000 C2 C1 #11 C7 #17 H6 2 2 2 5 0 0.836 0.003 0.000 12.000 0.000 C2 C3 #13 C4 #14 C5 2 2 2 2 1 6.672 0.966 0.094 1.621 0.877 C2 C3 #13 C4 #14 H2 2 2 2 5 1 -173.244 -0.006 0.317 1.421 -0.870 C2 C3 #13 C6 #16 H3 2 2 1 5 0 -0.919 -0.034 0.501 -0.410 -0.535 C2 C3 #13 C6 #16 H4 2 2 1 5 0 -120.772 -0.715 0.501 -0.410 -0.535 C2 C3 #13 C6 #16 H5 2 2 1 5 0 119.028 -0.719 0.501 -0.410 -0.535 C3 C2 #12 C1 #11 C7 2 2 2 2 1 174.210 0.037 0.094 1.621 0.877 C3 C4 #14 C5 #15 C11 2 2 2 1 0 -179.191 0.002 0.000 12.000 0.000 C4 C3 #13 C2 #12 H1 2 2 2 5 0 178.512 0.008 0.000 12.000 0.000 C4 C3 #13 C6 #16 H3 2 2 1 5 2 -179.775 0.000 0.000 0.000 0.055 C4 C3 #13 C6 #16 H4 2 2 1 5 2 60.372 0.000 0.000 0.000 0.055 C4 C3 #13 C6 #16 H5 2 2 1 5 2 -59.828 0.000 0.000 0.000 0.055 C4 C5 #15 C11 #21 C12 2 2 1 1 0 -104.220 -0.457 -0.494 0.274 -0.630 C5 S1 #1 C1 #11 C7 2 15 2 2 0 -171.229 0.033 0.000 1.423 0.000 C5 C4 #14 C3 #13 C6 2 2 2 1 1 -174.465 0.012 -0.418 2.089 -0.310 C5 C11 #21 C12 #22 H8 2 1 1 5 0 177.612 0.000 0.321 -0.411 0.144 C6 C3 #13 C2 #12 H1 1 2 2 5 0 -0.284 0.000 0.000 12.000 0.000 C6 C3 #13 C4 #14 H2 1 2 2 5 1 5.619 0.695 0.412 2.120 0.269 C7 C1 #11 C2 #12 H1 2 2 2 5 1 -5.548 -0.522 0.317 1.421 -0.870 C7 C8 #18 C9 #19 C10 2 3 1 1 2 97.450 0.733 0.000 0.500 0.350 C8 C9 #19 C10 #20 H7 3 1 1 5 0 59.886 -0.149 -0.256 0.058 0.000 C9 C8 #18 C7 #17 H6 1 3 2 5 1 65.154 1.573 0.213 1.728 -0.042 C11 C5 #15 C4 #14 H2 1 2 2 5 0 0.722 0.002 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.3223 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 128.356 22.586 56.351 -33.765 101.904 3.866 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 3.680 1.176 3.197 -2.021 6.833 4.529 0.263 F1 #3 S2 #2 3.916 -0.055 0.146 -0.201 8.114 4.163 0.067 F2 #4 S2 #2 3.022 1.572 2.638 -1.066 10.473 4.163 0.067 F3 #5 S2 #2 4.727 -0.046 0.013 -0.058 8.982 4.163 0.067 F3 #5 F1 #3 2.752 -0.048 0.229 -0.277 10.276 2.992 0.080 F3 #5 F2 #4 2.746 -0.046 0.235 -0.280 10.296 2.992 0.080 F4 #6 S1 #1 3.313 0.161 0.649 -0.488 6.781 3.933 0.080 F4 #6 S2 #2 4.134 -0.067 0.073 -0.141 10.254 4.163 0.067 F4 #6 F1 #3 2.782 -0.058 0.200 -0.257 10.164 2.992 0.080 F5 #7 S1 #1 3.031 0.858 1.724 -0.866 5.552 3.933 0.080 F6 #8 S1 #1 3.962 -0.080 0.073 -0.152 4.263 3.933 0.080 F7 #9 S1 #1 3.182 0.390 1.023 -0.634 7.057 3.933 0.080 F7 #9 F5 #7 2.835 -0.069 0.159 -0.228 9.980 2.992 0.080 F8 #10 S1 #1 4.034 -0.078 0.058 -0.135 5.584 3.933 0.080 F8 #10 F6 #8 2.806 -0.064 0.180 -0.244 10.082 2.992 0.080 C1 #11 S2 #2 3.549 0.830 1.954 -1.125 -2.656 4.459 0.128 C1 #11 F1 #3 3.796 -0.045 0.045 -0.089 -2.965 3.797 0.045 C1 #11 F4 #6 3.463 -0.021 0.141 -0.162 -3.246 3.797 0.045 C2 #12 S2 #2 4.880 -0.102 0.040 -0.141 3.840 4.459 0.128 C3 #13 S1 #1 3.145 2.751 4.733 -1.982 2.176 4.286 0.134 C3 #13 F6 #8 4.142 -0.036 0.014 -0.050 3.722 3.797 0.045 C4 #14 F5 #7 3.498 -0.027 0.125 -0.152 3.580 3.797 0.045 C4 #14 F6 #8 2.713 1.257 2.041 -0.783 4.598 3.797 0.045 C4 #14 F7 #9 4.126 -0.037 0.015 -0.052 4.056 3.797 0.045 C4 #14 F8 #10 3.418 -0.011 0.166 -0.177 4.884 3.797 0.045 C4 #14 C1 #11 2.938 2.377 3.727 -1.350 -1.263 4.193 0.068 C5 #15 S2 #2 5.247 -0.073 0.015 -0.088 0.886 4.459 0.128 C5 #15 F7 #9 3.005 0.318 0.724 -0.407 1.031 3.797 0.045 C5 #15 F8 #10 2.949 0.426 0.886 -0.459 1.050 3.797 0.045 C5 #15 C2 #12 2.931 2.431 3.799 -1.368 0.466 4.193 0.068 C6 #16 S1 #1 4.642 -0.096 0.033 -0.129 -1.976 4.180 0.128 C6 #16 C1 #11 3.865 -0.058 0.130 -0.188 0.888 4.075 0.067 C6 #16 C5 #15 3.785 -0.047 0.168 -0.215 -0.334 4.075 0.067 C7 #17 F1 #3 2.730 1.168 1.920 -0.752 4.130 3.797 0.045 C7 #17 F2 #4 3.652 -0.042 0.073 -0.115 3.101 3.797 0.045 C7 #17 F4 #6 3.263 0.048 0.287 -0.239 4.621 3.797 0.045 C7 #17 C3 #13 3.662 0.034 0.361 -0.327 1.257 4.193 0.068 C7 #17 C4 #14 4.276 -0.067 0.053 -0.119 1.561 4.193 0.068 C7 #17 C5 #15 4.021 -0.063 0.115 -0.178 0.309 4.193 0.068 C8 #18 S1 #1 3.159 1.929 3.561 -1.632 -4.775 4.198 0.129 C8 #18 F3 #5 3.710 -0.049 0.039 -0.089 -6.860 3.638 0.050 C8 #18 F4 #6 2.906 0.307 0.740 -0.433 -8.725 3.638 0.050 C8 #18 C2 #12 3.842 -0.053 0.149 -0.203 -2.924 4.095 0.067 C9 #19 S1 #1 4.154 -0.128 0.139 -0.267 -11.824 4.180 0.128 C9 #19 C1 #11 3.615 0.004 0.294 -0.290 5.086 4.075 0.067 C10 #20 S1 #1 4.028 -0.121 0.205 -0.326 -11.185 4.180 0.128 C10 #20 S2 #2 3.531 0.595 1.541 -0.946 -17.972 4.372 0.118 C10 #20 C1 #11 4.048 -0.067 0.072 -0.139 5.566 4.075 0.067 C10 #20 C7 #17 3.431 0.136 0.543 -0.407 -6.597 4.075 0.067 C11 #21 C1 #11 4.160 -0.065 0.051 -0.116 4.889 4.075 0.067 C11 #21 C2 #12 4.451 -0.053 0.021 -0.075 -9.054 4.075 0.067 C11 #21 C3 #13 3.867 -0.058 0.129 -0.187 -7.190 4.075 0.067 C12 #22 S1 #1 3.476 0.355 1.204 -0.849 -9.702 4.180 0.128 C12 #22 C4 #14 3.487 0.084 0.450 -0.367 -7.182 4.075 0.067 H1 #23 S1 #1 3.752 -0.040 0.080 -0.120 -1.985 3.929 0.044 H1 #23 C4 #14 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H1 #23 C5 #15 4.018 -0.022 0.012 -0.034 -0.456 3.793 0.025 H1 #23 C6 #16 2.673 0.495 0.880 -0.385 1.896 3.599 0.028 H1 #23 C7 #17 2.591 1.122 1.696 -0.574 -1.918 3.793 0.025 H2 #24 S1 #1 3.720 -0.038 0.089 -0.127 -2.002 3.929 0.044 H2 #24 F6 #8 2.335 0.335 0.725 -0.390 -7.101 2.981 0.040 H2 #24 C1 #11 4.018 -0.022 0.012 -0.034 1.237 3.793 0.025 H2 #24 C2 #12 3.371 0.000 0.106 -0.106 -1.638 3.793 0.025 H2 #24 C6 #16 2.610 0.664 1.112 -0.448 1.941 3.599 0.028 H2 #24 C11 #21 2.673 0.496 0.882 -0.385 11.226 3.599 0.028 H2 #24 C12 #22 3.606 -0.028 0.027 -0.055 9.266 3.599 0.028 H3 #25 C2 #12 2.630 0.961 1.483 -0.522 0.000 3.793 0.025 H3 #25 C4 #14 3.445 -0.010 0.082 -0.092 0.000 3.793 0.025 H3 #25 H1 #23 2.345 0.160 0.360 -0.200 0.000 2.970 0.022 H4 #26 C2 #12 3.209 0.044 0.190 -0.146 0.000 3.793 0.025 H4 #26 C4 #14 2.794 0.481 0.836 -0.355 0.000 3.793 0.025 H4 #26 C5 #15 4.058 -0.021 0.010 -0.032 0.000 3.793 0.025 H4 #26 H2 #24 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022 H5 #27 C2 #12 3.201 0.047 0.196 -0.148 0.000 3.793 0.025 H5 #27 C4 #14 2.792 0.487 0.844 -0.357 0.000 3.793 0.025 H5 #27 H2 #24 2.600 0.009 0.112 -0.103 0.000 2.970 0.022 H6 #28 S1 #1 3.707 -0.037 0.093 -0.130 -2.008 3.929 0.044 H6 #28 S2 #2 3.480 0.091 0.333 -0.242 -4.022 4.159 0.038 H6 #28 F1 #3 2.615 0.014 0.202 -0.187 -6.354 2.981 0.040 H6 #28 C2 #12 2.614 1.027 1.571 -0.543 -2.104 3.793 0.025 H6 #28 C3 #13 3.953 -0.023 0.014 -0.037 -1.720 3.793 0.025 H6 #28 C9 #19 2.908 0.140 0.364 -0.224 9.359 3.599 0.028 H6 #28 H1 #23 2.324 0.183 0.395 -0.211 3.147 2.970 0.022 H7 #29 S1 #1 4.042 -0.043 0.031 -0.074 0.000 3.929 0.044 H7 #29 S2 #2 3.278 0.289 0.645 -0.356 0.000 4.159 0.038 H7 #29 F2 #4 2.697 -0.014 0.140 -0.154 0.000 2.981 0.040 H7 #29 C7 #17 3.919 -0.024 0.016 -0.040 0.000 3.793 0.025 H7 #29 C8 #18 2.789 0.310 0.615 -0.304 0.000 3.633 0.027 H8 #30 F5 #7 2.626 0.010 0.192 -0.183 0.000 2.981 0.040 H8 #30 F6 #8 2.580 0.033 0.237 -0.205 0.000 2.981 0.040 H8 #30 C5 #15 3.509 -0.016 0.065 -0.082 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-PERCHLOROETHYL-3-TRICHLOROMETHYL-5-CHLORO-1,2,4-TRIAZOLE 981051418 New Structure Name/Conformational Index: KECSUG RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N2 #2 N5A C1 #3 C5B N3 #4 N5B C2 #5 C5A C3 #6 CR C4 #7 CR C5 #8 CR CL1 #9 CL CL2 #10 CL CL3 #11 CL CL4 #12 CL CL5 #13 CL CL6 #14 CL CL7 #15 CL CL8 #16 CL CL9 #17 CL OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N2 #2 65 C1 #3 64 N3 #4 66 C2 #5 63 C3 #6 1 C4 #7 1 C5 #8 1 CL1 #9 12 CL2 #10 12 CL3 #11 12 CL4 #12 12 CL5 #13 12 CL6 #14 12 CL7 #15 12 CL8 #16 12 CL9 #17 12 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 N3 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 CL1 #9 0.000 CL2 #10 0.000 CL3 #11 0.000 CL4 #12 0.000 CL5 #13 0.000 CL6 #14 0.000 CL7 #15 0.000 CL8 #16 0.000 CL9 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.314 N2 #2 -0.707 C1 #3 0.335 N3 #4 -0.565 C2 #5 0.310 C3 #6 0.836 C4 #7 0.870 C5 #8 1.051 CL1 #9 -0.290 CL2 #10 -0.290 CL3 #11 -0.290 CL4 #12 -0.290 CL5 #13 -0.290 CL6 #14 -0.290 CL7 #15 -0.290 CL8 #16 -0.290 CL9 #17 -0.124 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 146.47716 Bond Stretching 6.44224 Angle Bending 9.35485 Out-of-Plane Bending 0.00000 Stretch-Bend -1.17293 Bond Torsion Rotatable Bonds 0.03436 Ring Bonds 0.00000 Total Torsion 0.03436 Nonbonded vdW Repulsion 45.66792 vdW Attraction -33.61949 Net vdW 12.04844 Electrostatic 119.77021 RMS gradient = 2.72E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 39 65 0 1.359 1.339 0.020 0.149 5.513 N1 #1 C2 #5 39 63 0 1.367 1.364 0.003 0.004 6.301 N1 #1 C3 #6 39 1 0 1.471 1.445 0.026 0.287 6.114 N2 #2 C1 #3 65 64 0 1.352 1.335 0.017 0.158 8.258 C1 #3 N3 #4 64 66 0 1.379 1.369 0.010 0.029 4.456 C1 #3 C5 #8 64 1 0 1.526 1.469 0.057 0.953 4.518 N3 #4 C2 #5 66 63 0 1.307 1.313 -0.006 0.023 8.326 C2 #5 CL9 #17 63 12 0 1.697 1.718 -0.021 0.108 3.413 C3 #6 C4 #7 1 1 0 1.579 1.508 0.071 1.348 4.258 C3 #6 CL4 #12 1 12 0 1.839 1.773 0.066 0.815 2.974 C3 #6 CL5 #13 1 12 0 1.839 1.773 0.066 0.815 2.974 C4 #7 CL1 #9 1 12 0 1.839 1.773 0.066 0.813 2.974 C4 #7 CL2 #10 1 12 0 1.817 1.773 0.044 0.383 2.974 C4 #7 CL3 #11 1 12 0 1.817 1.773 0.044 0.383 2.974 C5 #8 CL6 #14 1 12 0 1.790 1.773 0.017 0.062 2.974 C5 #8 CL7 #15 1 12 0 1.788 1.773 0.015 0.048 2.974 C5 #8 CL8 #16 1 12 0 1.790 1.773 0.017 0.062 2.974 TOTAL BOND STRAIN ENERGY = 6.4422 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 65 39 63 0 108.704 112.087 -3.383 0.330 1.284 N2 N1 #1 C3 65 39 1 0 121.497 118.049 3.448 0.283 1.111 C2 N1 #1 C3 63 39 1 0 129.799 123.380 6.419 0.737 0.854 N1 N2 #2 C1 39 65 64 0 103.628 101.550 2.078 0.162 1.738 N2 C1 #3 N3 65 64 66 0 112.699 115.369 -2.670 0.168 1.055 N2 C1 #3 C5 65 64 1 0 123.600 120.640 2.960 0.181 0.963 N3 C1 #3 C5 66 64 1 0 123.701 120.685 3.016 0.186 0.952 C1 N3 #4 C2 64 66 63 0 103.936 103.779 0.157 0.001 1.206 N1 C2 #5 N3 39 63 66 0 111.033 110.865 0.168 0.001 1.012 N1 C2 #5 CL9 39 63 12 0 124.527 114.439 10.088 2.304 1.111 N3 C2 #5 CL9 66 63 12 0 124.440 122.280 2.160 0.099 0.980 N1 C3 #6 C4 39 1 1 0 114.265 109.170 5.095 0.509 0.927 N1 C3 #6 CL4 39 1 12 0 109.123 110.359 -1.236 0.039 1.150 N1 C3 #6 CL5 39 1 12 0 109.123 110.359 -1.236 0.039 1.150 C4 C3 #6 CL4 1 1 12 0 109.099 108.679 0.420 0.004 1.056 C4 C3 #6 CL5 1 1 12 0 109.098 108.679 0.419 0.004 1.056 CL4 C3 #6 CL5 12 1 12 0 105.790 110.422 -4.632 0.532 1.096 C3 C4 #7 CL1 1 1 12 0 111.773 108.679 3.094 0.217 1.056 C3 C4 #7 CL2 1 1 12 0 113.748 108.679 5.069 0.574 1.056 C3 C4 #7 CL3 1 1 12 0 113.746 108.679 5.067 0.573 1.056 CL1 C4 #7 CL2 12 1 12 0 104.375 110.422 -6.047 0.916 1.096 CL1 C4 #7 CL3 12 1 12 0 104.378 110.422 -6.044 0.915 1.096 CL2 C4 #7 CL3 12 1 12 0 107.995 110.422 -2.427 0.144 1.096 C1 C5 #8 CL6 64 1 12 0 109.183 108.338 0.845 0.017 1.093 C1 C5 #8 CL7 64 1 12 0 111.531 108.338 3.193 0.239 1.093 C1 C5 #8 CL8 64 1 12 0 109.185 108.338 0.847 0.017 1.093 CL6 C5 #8 CL7 12 1 12 0 108.663 110.422 -1.759 0.075 1.096 CL6 C5 #8 CL8 12 1 12 0 109.598 110.422 -0.824 0.016 1.096 CL7 C5 #8 CL8 12 1 12 0 108.660 110.422 -1.762 0.076 1.096 TOTAL ANGLE STRAIN ENERGY = 9.3548 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 65 39 63 0 108.704 -3.383 0.020 -0.085 0.506 C2 N1 #1 N2 63 39 65 0 108.704 -3.383 0.003 -0.019 0.741 N2 N1 #1 C3 65 39 1 0 121.497 3.448 0.020 0.051 0.300 C3 N1 #1 N2 1 39 65 0 121.497 3.448 0.026 0.068 0.300 C2 N1 #1 C3 63 39 1 0 129.799 6.419 0.003 0.025 0.500 C3 N1 #1 C2 1 39 63 0 129.799 6.419 0.026 0.132 0.313 N1 N2 #2 C1 39 65 64 0 103.628 2.078 0.020 0.054 0.528 C1 N2 #2 N1 64 65 39 0 103.628 2.078 0.017 0.056 0.644 N2 C1 #3 N3 65 64 66 0 112.699 -2.670 0.017 -0.045 0.406 N3 C1 #3 N2 66 64 65 0 112.699 -2.670 0.010 -0.004 0.066 N2 C1 #3 C5 65 64 1 0 123.600 2.960 0.017 0.037 0.300 C5 C1 #3 N2 1 64 65 0 123.600 2.960 0.057 0.128 0.300 N3 C1 #3 C5 66 64 1 0 123.701 3.016 0.010 0.022 0.300 C5 C1 #3 N3 1 64 66 0 123.701 3.016 0.057 0.130 0.300 C1 N3 #4 C2 64 66 63 0 103.936 0.157 0.010 -0.001 -0.173 C2 N3 #4 C1 63 66 64 0 103.936 0.157 -0.006 -0.001 0.213 N1 C2 #5 N3 39 63 66 0 111.033 0.168 0.003 0.001 0.436 N3 C2 #5 N1 66 63 39 0 111.033 0.168 -0.006 -0.001 0.525 N1 C2 #5 CL9 39 63 12 0 124.527 10.088 0.003 0.023 0.300 CL9 C2 #5 N1 12 63 39 0 124.527 10.088 -0.021 -0.261 0.500 N3 C2 #5 CL9 66 63 12 0 124.440 2.160 -0.006 -0.010 0.300 CL9 C2 #5 N3 12 63 66 0 124.440 2.160 -0.021 -0.056 0.500 N1 C3 #6 C4 39 1 1 0 114.265 5.095 0.026 0.200 0.595 C4 C3 #6 N1 1 1 39 0 114.265 5.095 0.071 0.131 0.144 N1 C3 #6 CL4 39 1 12 0 109.123 -1.236 0.026 -0.024 0.300 CL4 C3 #6 N1 12 1 39 0 109.123 -1.236 0.066 -0.102 0.500 N1 C3 #6 CL5 39 1 12 0 109.123 -1.236 0.026 -0.024 0.300 CL5 C3 #6 N1 12 1 39 0 109.123 -1.236 0.066 -0.102 0.500 C4 C3 #6 CL4 1 1 12 0 109.099 0.420 0.071 0.013 0.176 CL4 C3 #6 C4 12 1 1 0 109.099 0.420 0.066 0.027 0.386 C4 C3 #6 CL5 1 1 12 0 109.098 0.419 0.071 0.013 0.176 CL5 C3 #6 C4 12 1 1 0 109.098 0.419 0.066 0.027 0.386 CL4 C3 #6 CL5 12 1 12 0 105.790 -4.632 0.066 -0.389 0.508 CL5 C3 #6 CL4 12 1 12 0 105.790 -4.632 0.066 -0.389 0.508 C3 C4 #7 CL1 1 1 12 0 111.773 3.094 0.071 0.097 0.176 CL1 C4 #7 C3 12 1 1 0 111.773 3.094 0.066 0.197 0.386 C3 C4 #7 CL2 1 1 12 0 113.748 5.069 0.071 0.159 0.176 CL2 C4 #7 C3 12 1 1 0 113.748 5.069 0.044 0.217 0.386 C3 C4 #7 CL3 1 1 12 0 113.746 5.067 0.071 0.159 0.176 CL3 C4 #7 C3 12 1 1 0 113.746 5.067 0.044 0.217 0.386 CL1 C4 #7 CL2 12 1 12 0 104.375 -6.047 0.066 -0.507 0.508 CL2 C4 #7 CL1 12 1 12 0 104.375 -6.047 0.044 -0.341 0.508 CL1 C4 #7 CL3 12 1 12 0 104.378 -6.044 0.066 -0.507 0.508 CL3 C4 #7 CL1 12 1 12 0 104.378 -6.044 0.044 -0.341 0.508 CL2 C4 #7 CL3 12 1 12 0 107.995 -2.427 0.044 -0.137 0.508 CL3 C4 #7 CL2 12 1 12 0 107.995 -2.427 0.044 -0.137 0.508 C1 C5 #8 CL6 64 1 12 0 109.183 0.845 0.057 0.036 0.300 CL6 C5 #8 C1 12 1 64 0 109.183 0.845 0.017 0.018 0.500 C1 C5 #8 CL7 64 1 12 0 111.531 3.193 0.057 0.138 0.300 CL7 C5 #8 C1 12 1 64 0 111.531 3.193 0.015 0.061 0.500 C1 C5 #8 CL8 64 1 12 0 109.185 0.847 0.057 0.037 0.300 CL8 C5 #8 C1 12 1 64 0 109.185 0.847 0.017 0.018 0.500 CL6 C5 #8 CL7 12 1 12 0 108.663 -1.759 0.017 -0.039 0.508 CL7 C5 #8 CL6 12 1 12 0 108.663 -1.759 0.015 -0.034 0.508 CL6 C5 #8 CL8 12 1 12 0 109.598 -0.824 0.017 -0.018 0.508 CL8 C5 #8 CL6 12 1 12 0 109.598 -0.824 0.017 -0.018 0.508 CL7 C5 #8 CL8 12 1 12 0 108.660 -1.762 0.015 -0.034 0.508 CL8 C5 #8 CL7 12 1 12 0 108.660 -1.762 0.017 -0.039 0.508 TOTAL STRETCH-BEND STRAIN ENERGY = -1.1729 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C2 C3 #6 65 39 63 1 0.000 0.000 0.020 N2 N1 C3 C2 #5 65 39 1 63 0.000 0.000 0.020 C2 N1 C3 N2 #2 63 39 1 65 0.000 0.000 0.020 N2 C1 N3 C5 #8 65 64 66 1 0.000 0.000 0.040 N2 C1 C5 N3 #4 65 64 1 66 0.000 0.000 0.040 N3 C1 C5 N2 #2 66 64 1 65 0.000 0.000 0.040 N1 C2 N3 CL9 #17 39 63 66 12 0.000 0.000 0.050 N1 C2 CL9 N3 #4 39 63 12 66 0.000 0.000 0.050 N3 C2 CL9 N1 #1 66 63 12 39 0.000 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 N3 39 65 64 66 0 0.001 0.000 0.000 7.000 0.000 N1 N2 #2 C1 #3 C5 39 65 64 1 0 -179.999 0.000 0.000 7.000 0.000 N1 C2 #5 N3 #4 C1 39 63 66 64 0 0.002 0.000 0.000 7.000 0.000 N1 C3 #6 C4 #7 CL1 39 1 1 12 0 -180.000 0.000 0.000 0.000 0.300 N1 C3 #6 C4 #7 CL2 39 1 1 12 0 62.108 0.001 0.000 0.000 0.300 N1 C3 #6 C4 #7 CL3 39 1 1 12 0 -62.106 0.001 0.000 0.000 0.300 N2 N1 #1 C2 #5 N3 65 39 63 66 0 -0.001 0.000 0.000 4.000 0.000 N2 N1 #1 C2 #5 CL9 65 39 63 12 0 -179.999 0.000 0.000 4.000 0.000 N2 N1 #1 C3 #6 C4 65 39 1 1 0 -0.001 0.000 0.000 0.000 0.000 N2 N1 #1 C3 #6 CL4 65 39 1 12 0 122.423 0.000 0.000 0.000 0.000 N2 N1 #1 C3 #6 CL5 65 39 1 12 0 -122.423 0.000 0.000 0.000 0.000 N2 C1 #3 N3 #4 C2 65 64 66 63 0 -0.002 0.000 0.000 7.000 0.000 N2 C1 #3 C5 #8 CL6 65 64 1 12 0 -59.901 0.000 0.000 0.000 0.000 N2 C1 #3 C5 #8 CL7 65 64 1 12 0 -179.999 0.000 0.000 0.000 0.000 N2 C1 #3 C5 #8 CL8 65 64 1 12 0 59.905 0.000 0.000 0.000 0.000 C1 N2 #2 N1 #1 C2 64 65 39 63 0 0.000 0.000 0.000 4.000 0.000 C1 N2 #2 N1 #1 C3 64 65 39 1 0 -180.000 0.000 0.000 4.000 0.000 C1 N3 #4 C2 #5 CL9 64 66 63 12 0 -180.000 0.000 0.000 7.000 0.000 N3 C1 #3 C5 #8 CL6 66 64 1 12 0 120.099 0.000 0.000 0.000 0.000 N3 C1 #3 C5 #8 CL7 66 64 1 12 0 0.001 0.000 0.000 0.000 0.000 N3 C1 #3 C5 #8 CL8 66 64 1 12 0 -120.095 0.000 0.000 0.000 0.000 N3 C2 #5 N1 #1 C3 66 63 39 1 0 179.998 0.000 0.000 4.000 0.000 C2 N1 #1 C3 #6 C4 63 39 1 1 0 180.000 0.000 0.000 -0.080 -0.056 C2 N1 #1 C3 #6 CL4 63 39 1 12 0 -57.577 0.000 0.000 0.000 0.000 C2 N1 #1 C3 #6 CL5 63 39 1 12 0 57.577 0.000 0.000 0.000 0.000 C2 N3 #4 C1 #3 C5 63 66 64 1 0 179.998 0.000 0.000 7.000 0.000 C3 N1 #1 C2 #5 CL9 1 39 63 12 0 0.000 0.000 0.000 4.000 0.000 CL1 C4 #7 C3 #6 CL4 12 1 1 12 0 57.563 0.004 0.000 0.000 0.893 CL1 C4 #7 C3 #6 CL5 12 1 1 12 0 -57.564 0.004 0.000 0.000 0.893 CL2 C4 #7 C3 #6 CL4 12 1 1 12 0 -60.329 0.000 0.000 0.000 0.893 CL2 C4 #7 C3 #6 CL5 12 1 1 12 0 -175.456 0.013 0.000 0.000 0.893 CL3 C4 #7 C3 #6 CL4 12 1 1 12 0 175.458 0.013 0.000 0.000 0.893 CL3 C4 #7 C3 #6 CL5 12 1 1 12 0 60.330 0.000 0.000 0.000 0.893 TOTAL TORSION STRAIN ENERGY = 0.0344 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 131.853 12.048 45.668 -33.619 119.770 0.034 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #6 C1 #3 3.546 0.041 0.370 -0.329 19.385 4.075 0.067 C3 #6 N3 #4 3.639 -0.063 0.115 -0.177 -31.895 3.795 0.067 C4 #7 N2 #2 2.844 1.618 2.720 -1.102 -52.919 3.914 0.070 C4 #7 C1 #3 4.175 -0.065 0.049 -0.114 22.908 4.075 0.067 C4 #7 C2 #5 3.895 -0.061 0.118 -0.179 17.054 4.075 0.067 C5 #8 N1 #1 3.612 -0.033 0.221 -0.255 22.442 3.961 0.070 C5 #8 C2 #5 3.591 0.016 0.319 -0.303 22.323 4.075 0.067 CL1 #9 N1 #1 4.184 -0.134 0.089 -0.223 -5.356 4.038 0.141 CL1 #9 N2 #2 4.671 -0.082 0.018 -0.100 14.416 3.995 0.139 CL2 #10 N1 #1 3.313 0.520 1.537 -1.017 -6.743 4.038 0.141 CL2 #10 N2 #2 3.104 1.328 2.762 -1.434 21.584 3.995 0.139 CL2 #10 C1 #3 4.329 -0.127 0.077 -0.204 -7.367 4.142 0.136 CL2 #10 C2 #5 4.576 -0.105 0.037 -0.142 -6.464 4.142 0.136 CL3 #11 N1 #1 3.313 0.520 1.537 -1.017 -6.743 4.038 0.141 CL3 #11 N2 #2 3.104 1.329 2.763 -1.434 21.584 3.995 0.139 CL3 #11 C1 #3 4.329 -0.127 0.077 -0.204 -7.367 4.142 0.136 CL3 #11 C2 #5 4.576 -0.105 0.037 -0.142 -6.464 4.142 0.136 CL4 #12 N2 #2 3.777 -0.119 0.283 -0.402 13.339 3.995 0.139 CL4 #12 C1 #3 4.639 -0.098 0.031 -0.130 -6.880 4.142 0.136 CL4 #12 N3 #4 4.446 -0.086 0.023 -0.109 12.109 3.888 0.131 CL4 #12 C2 #5 3.295 0.892 2.095 -1.203 -6.704 4.142 0.136 CL4 #12 CL1 #9 3.309 1.337 3.521 -2.184 6.236 4.089 0.276 CL4 #12 CL2 #10 3.378 0.887 2.800 -1.913 6.111 4.089 0.276 CL4 #12 CL3 #11 4.476 -0.220 0.085 -0.305 4.628 4.089 0.276 CL5 #13 N2 #2 3.777 -0.119 0.283 -0.402 13.339 3.995 0.139 CL5 #13 C1 #3 4.639 -0.098 0.031 -0.130 -6.880 4.142 0.136 CL5 #13 N3 #4 4.446 -0.086 0.023 -0.109 12.109 3.888 0.131 CL5 #13 C2 #5 3.295 0.892 2.095 -1.203 -6.704 4.142 0.136 CL5 #13 CL1 #9 3.309 1.337 3.521 -2.184 6.236 4.089 0.276 CL5 #13 CL2 #10 4.476 -0.220 0.085 -0.305 4.628 4.089 0.276 CL5 #13 CL3 #11 3.378 0.887 2.800 -1.913 6.111 4.089 0.276 CL6 #14 N1 #1 4.394 -0.115 0.047 -0.162 -6.804 4.038 0.141 CL6 #14 N2 #2 3.227 0.700 1.817 -1.117 15.580 3.995 0.139 CL6 #14 N3 #4 3.796 -0.129 0.178 -0.307 10.615 3.888 0.131 CL6 #14 C2 #5 4.630 -0.099 0.032 -0.131 -6.389 4.142 0.136 CL6 #14 CL2 #10 4.843 -0.152 0.030 -0.181 5.708 4.089 0.276 CL7 #15 N1 #1 4.807 -0.075 0.014 -0.089 -6.225 4.038 0.141 CL7 #15 N2 #2 4.046 -0.138 0.119 -0.257 12.464 3.995 0.139 CL7 #15 N3 #4 2.992 1.434 2.868 -1.434 13.420 3.888 0.131 CL7 #15 C2 #5 4.286 -0.130 0.088 -0.218 -6.896 4.142 0.136 CL8 #16 N1 #1 4.394 -0.115 0.047 -0.161 -6.804 4.038 0.141 CL8 #16 N2 #2 3.227 0.700 1.816 -1.116 15.579 3.995 0.139 CL8 #16 N3 #4 3.796 -0.129 0.178 -0.307 10.615 3.888 0.131 CL8 #16 C2 #5 4.630 -0.099 0.032 -0.131 -6.389 4.142 0.136 CL8 #16 CL3 #11 4.843 -0.152 0.030 -0.181 5.708 4.089 0.276 CL9 #17 N2 #2 3.854 -0.133 0.220 -0.353 5.591 3.995 0.139 CL9 #17 C1 #3 3.775 -0.064 0.436 -0.500 -2.705 4.142 0.136 CL9 #17 C3 #6 3.282 0.548 1.558 -1.011 -7.745 4.017 0.136 CL9 #17 C4 #7 4.842 -0.068 0.012 -0.080 -7.323 4.017 0.136 CL9 #17 CL4 #12 3.380 0.873 2.777 -1.904 3.481 4.089 0.276 CL9 #17 CL5 #13 3.380 0.873 2.777 -1.904 3.481 4.089 0.276 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,4'-DIMETHOXY-2,2'-BITHIENYL 981051418 New Structure Name/Conformational Index: KEDYAT RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 14 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C1 #2 C5A C2 #3 C5B C3 #4 C5B C4 #5 C5A O1 #6 OC=C C5 #7 CR H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC C4A #13 C5A S1A #14 STHI C3A #15 C5B C1A #16 C5A C2A #17 C5B H5A #18 HC H4A #19 HC O1A #20 OC=C C5A #21 CR H1A #22 HC H2A #23 HC H3A #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C1 #2 63 C2 #3 64 C3 #4 64 C4 #5 63 O1 #6 6 C5 #7 1 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 C4A #13 63 S1A #14 44 C3A #15 64 C1A #16 63 C2A #17 64 H5A #18 5 H4A #19 5 O1A #20 6 C5A #21 1 H1A #22 5 H2A #23 5 H3A #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 O1 #6 0.000 C5 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 C4A #13 0.000 S1A #14 0.000 C3A #15 0.000 C1A #16 0.000 C2A #17 0.000 H5A #18 0.000 H4A #19 0.000 O1A #20 0.000 C5A #21 0.000 H1A #22 0.000 H2A #23 0.000 H3A #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C1 #2 -0.110 C2 #3 0.062 C3 #4 -0.150 C4 #5 0.040 O1 #6 -0.342 C5 #7 0.280 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.150 H5 #12 0.150 C4A #13 0.040 S1A #14 -0.080 C3A #15 -0.150 C1A #16 -0.110 C2A #17 0.062 H5A #18 0.150 H4A #19 0.150 O1A #20 -0.342 C5A #21 0.280 H1A #22 0.000 H2A #23 0.000 H3A #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 14.65955 Bond Stretching 0.89923 Angle Bending 13.15985 Out-of-Plane Bending 0.00000 Stretch-Bend 0.08057 Bond Torsion Rotatable Bonds 0.00257 Ring Bonds 0.00000 Total Torsion 0.00257 Nonbonded vdW Repulsion 35.20079 vdW Attraction -19.84780 Net vdW 15.35298 Electrostatic -14.83565 RMS gradient = 2.25E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 44 63 0 1.710 1.717 -0.007 0.014 3.589 S1 #1 C4 #5 44 63 0 1.722 1.717 0.005 0.005 3.589 C1 #2 C2 #3 63 64 0 1.376 1.377 -0.001 0.001 7.118 C1 #2 H4 #11 63 5 0 1.080 1.080 0.000 0.000 5.531 C2 #3 C3 #4 64 64 0 1.425 1.418 0.007 0.014 4.313 C2 #3 O1 #6 64 6 0 1.358 1.345 0.013 0.080 6.664 C3 #4 C4 #5 64 63 0 1.385 1.377 0.008 0.035 7.118 C3 #4 H5 #12 64 5 0 1.083 1.080 0.003 0.003 5.506 C4 #5 C4A #13 63 63 1 1.451 1.412 0.039 0.577 5.729 O1 #6 C5 #7 6 1 0 1.422 1.418 0.004 0.004 5.047 C5 #7 H1 #8 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #7 H2 #9 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #7 H3 #10 1 5 0 1.095 1.093 0.002 0.002 4.766 C4A #13 S1A #14 63 44 0 1.722 1.717 0.005 0.005 3.589 C4A #13 C3A #15 63 64 0 1.385 1.377 0.008 0.036 7.118 S1A #14 C1A #16 44 63 0 1.710 1.717 -0.007 0.014 3.589 C3A #15 C2A #17 64 64 0 1.425 1.418 0.007 0.014 4.313 C3A #15 H5A #18 64 5 0 1.083 1.080 0.003 0.003 5.506 C1A #16 C2A #17 63 64 0 1.376 1.377 -0.001 0.001 7.118 C1A #16 H4A #19 63 5 0 1.080 1.080 0.000 0.000 5.531 C2A #17 O1A #20 64 6 0 1.358 1.345 0.013 0.079 6.664 O1A #20 C5A #21 6 1 0 1.422 1.418 0.004 0.005 5.047 C5A #21 H1A #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C5A #21 H2A #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C5A #21 H3A #24 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 0.8992 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 92.791 88.495 4.296 0.770 1.962 S1 C1 #2 C2 44 63 64 0 111.973 108.480 3.493 0.223 0.853 S1 C1 #2 H4 44 63 5 0 118.836 126.141 -7.305 0.483 0.393 C2 C1 #2 H4 64 63 5 0 129.192 131.721 -2.529 0.082 0.577 C1 C2 #3 C3 63 64 64 0 111.621 108.239 3.382 0.212 0.866 C1 C2 #3 O1 63 64 6 0 127.264 120.985 6.279 0.919 1.112 C3 C2 #3 O1 64 64 6 0 121.115 123.922 -2.807 0.184 1.043 C2 C3 #4 C4 64 64 63 0 113.532 108.239 5.293 0.512 0.866 C2 C3 #4 H5 64 64 5 0 122.629 127.405 -4.776 0.282 0.546 C4 C3 #4 H5 63 64 5 0 123.839 126.170 -2.331 0.061 0.501 S1 C4 #5 C3 44 63 64 0 110.083 108.480 1.603 0.047 0.853 S1 C4 #5 C4A 44 63 63 1 121.713 123.341 -1.628 0.053 0.894 C3 C4 #5 C4A 64 63 63 1 128.205 129.499 -1.294 0.029 0.776 C2 O1 #6 C5 64 6 1 0 115.621 106.848 8.773 2.395 1.512 O1 C5 #7 H1 6 1 5 0 111.212 108.577 2.635 0.117 0.781 O1 C5 #7 H2 6 1 5 0 107.804 108.577 -0.773 0.010 0.781 O1 C5 #7 H3 6 1 5 0 111.203 108.577 2.626 0.116 0.781 H1 C5 #7 H2 5 1 5 0 107.693 108.836 -1.143 0.015 0.516 H1 C5 #7 H3 5 1 5 0 111.056 108.836 2.220 0.055 0.516 H2 C5 #7 H3 5 1 5 0 107.686 108.836 -1.150 0.015 0.516 C4 C4A #13 S1A 63 63 44 1 121.716 123.341 -1.625 0.052 0.894 C4 C4A #13 C3A 63 63 64 1 128.204 129.499 -1.295 0.029 0.776 S1A C4A #13 C3A 44 63 64 0 110.079 108.480 1.599 0.047 0.853 C4A S1A #14 C1A 63 44 63 0 92.791 88.495 4.296 0.770 1.962 C4A C3A #15 C2A 63 64 64 0 113.532 108.239 5.293 0.512 0.866 C4A C3A #15 H5A 63 64 5 0 123.837 126.170 -2.333 0.061 0.501 C2A C3A #15 H5A 64 64 5 0 122.631 127.405 -4.774 0.282 0.546 S1A C1A #16 C2A 44 63 64 0 111.979 108.480 3.499 0.223 0.853 S1A C1A #16 H4A 44 63 5 0 118.827 126.141 -7.314 0.484 0.393 C2A C1A #16 H4A 64 63 5 0 129.194 131.721 -2.527 0.082 0.577 C3A C2A #17 C1A 64 64 63 0 111.619 108.239 3.380 0.212 0.866 C3A C2A #17 O1A 64 64 6 0 121.115 123.922 -2.807 0.184 1.043 C1A C2A #17 O1A 63 64 6 0 127.266 120.985 6.281 0.919 1.112 C2A O1A #20 C5A 64 6 1 0 115.620 106.848 8.772 2.394 1.512 O1A C5A #21 H1A 6 1 5 0 111.205 108.577 2.628 0.116 0.781 O1A C5A #21 H2A 6 1 5 0 107.797 108.577 -0.780 0.010 0.781 O1A C5A #21 H3A 6 1 5 0 111.208 108.577 2.631 0.116 0.781 H1A C5A #21 H2A 5 1 5 0 107.691 108.836 -1.145 0.015 0.516 H1A C5A #21 H3A 5 1 5 0 111.062 108.836 2.226 0.055 0.516 H2A C5A #21 H3A 5 1 5 0 107.690 108.836 -1.146 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 13.1598 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 92.791 4.296 -0.007 -0.046 0.591 C4 S1 #1 C1 63 44 63 0 92.791 4.296 0.005 0.029 0.591 S1 C1 #2 C2 44 63 64 0 111.973 3.493 -0.007 -0.037 0.581 C2 C1 #2 S1 64 63 44 0 111.973 3.493 -0.001 -0.005 0.426 S1 C1 #2 H4 44 63 5 0 118.836 -7.305 -0.007 0.060 0.446 H4 C1 #2 S1 5 63 44 0 118.836 -7.305 0.000 0.000 -0.015 C2 C1 #2 H4 64 63 5 0 129.192 -2.529 -0.001 0.003 0.370 H4 C1 #2 C2 5 63 64 0 129.192 -2.529 0.000 0.000 0.055 C1 C2 #3 C3 63 64 64 0 111.621 3.382 -0.001 -0.002 0.206 C3 C2 #3 C1 64 64 63 0 111.621 3.382 0.007 0.002 0.030 C1 C2 #3 O1 63 64 6 0 127.264 6.279 -0.001 -0.007 0.300 O1 C2 #3 C1 6 64 63 0 127.264 6.279 0.013 0.062 0.300 C3 C2 #3 O1 64 64 6 0 121.115 -2.807 0.007 -0.014 0.300 O1 C2 #3 C3 6 64 64 0 121.115 -2.807 0.013 -0.028 0.300 C2 C3 #4 C4 64 64 63 0 113.532 5.293 0.007 0.003 0.030 C4 C3 #4 C2 63 64 64 0 113.532 5.293 0.008 0.023 0.206 C2 C3 #4 H5 64 64 5 0 122.629 -4.776 0.007 -0.030 0.369 H5 C3 #4 C2 5 64 64 0 122.629 -4.776 0.003 -0.003 0.085 C4 C3 #4 H5 63 64 5 0 123.839 -2.331 0.008 -0.017 0.345 H5 C3 #4 C4 5 64 63 0 123.839 -2.331 0.003 -0.001 0.086 S1 C4 #5 C3 44 63 64 0 110.083 1.603 0.005 0.011 0.581 C3 C4 #5 S1 64 63 44 0 110.083 1.603 0.008 0.014 0.426 S1 C4 #5 C4A 44 63 63 2 121.713 -1.628 0.005 -0.009 0.500 C4A C4 #5 S1 63 63 44 2 121.713 -1.628 0.039 -0.048 0.300 C3 C4 #5 C4A 64 63 63 1 128.205 -1.294 0.008 -0.008 0.300 C4A C4 #5 C3 63 63 64 1 128.205 -1.294 0.039 -0.038 0.300 C2 O1 #6 C5 64 6 1 0 115.621 8.773 0.013 0.086 0.300 C5 O1 #6 C2 1 6 64 0 115.621 8.773 0.004 0.023 0.300 O1 C5 #7 H1 6 1 5 0 111.212 2.635 0.004 0.010 0.436 H1 C5 #7 O1 5 1 6 0 111.212 2.635 0.002 0.000 0.013 O1 C5 #7 H2 6 1 5 0 107.804 -0.773 0.004 -0.003 0.436 H2 C5 #7 O1 5 1 6 0 107.804 -0.773 0.001 0.000 0.013 O1 C5 #7 H3 6 1 5 0 111.203 2.626 0.004 0.010 0.436 H3 C5 #7 O1 5 1 6 0 111.203 2.626 0.002 0.000 0.013 H1 C5 #7 H2 5 1 5 0 107.693 -1.143 0.002 -0.001 0.115 H2 C5 #7 H1 5 1 5 0 107.693 -1.143 0.001 0.000 0.115 H1 C5 #7 H3 5 1 5 0 111.056 2.220 0.002 0.001 0.115 H3 C5 #7 H1 5 1 5 0 111.056 2.220 0.002 0.001 0.115 H2 C5 #7 H3 5 1 5 0 107.686 -1.150 0.001 0.000 0.115 H3 C5 #7 H2 5 1 5 0 107.686 -1.150 0.002 -0.001 0.115 C4 C4A #13 S1A 63 63 44 2 121.716 -1.625 0.039 -0.048 0.300 S1A C4A #13 C4 44 63 63 2 121.716 -1.625 0.005 -0.009 0.500 C4 C4A #13 C3A 63 63 64 1 128.204 -1.295 0.039 -0.038 0.300 C3A C4A #13 C4 64 63 63 1 128.204 -1.295 0.008 -0.008 0.300 S1A C4A #13 C3A 44 63 64 0 110.079 1.599 0.005 0.011 0.581 C3A C4A #13 S1A 64 63 44 0 110.079 1.599 0.008 0.015 0.426 C4A S1A #14 C1A 63 44 63 0 92.791 4.296 0.005 0.030 0.591 C1A S1A #14 C4A 63 44 63 0 92.791 4.296 -0.007 -0.047 0.591 C4A C3A #15 C2A 63 64 64 0 113.532 5.293 0.008 0.023 0.206 C2A C3A #15 C4A 64 64 63 0 113.532 5.293 0.007 0.003 0.030 C4A C3A #15 H5A 63 64 5 0 123.837 -2.333 0.008 -0.017 0.345 H5A C3A #15 C4A 5 64 63 0 123.837 -2.333 0.003 -0.001 0.086 C2A C3A #15 H5A 64 64 5 0 122.631 -4.774 0.007 -0.030 0.369 H5A C3A #15 C2A 5 64 64 0 122.631 -4.774 0.003 -0.003 0.085 S1A C1A #16 C2A 44 63 64 0 111.979 3.499 -0.007 -0.038 0.581 C2A C1A #16 S1A 64 63 44 0 111.979 3.499 -0.001 -0.005 0.426 S1A C1A #16 H4A 44 63 5 0 118.827 -7.314 -0.007 0.060 0.446 H4A C1A #16 S1A 5 63 44 0 118.827 -7.314 0.000 0.000 -0.015 C2A C1A #16 H4A 64 63 5 0 129.194 -2.527 -0.001 0.003 0.370 H4A C1A #16 C2A 5 63 64 0 129.194 -2.527 0.000 0.000 0.055 C3A C2A #17 C1A 64 64 63 0 111.619 3.380 0.007 0.002 0.030 C1A C2A #17 C3A 63 64 64 0 111.619 3.380 -0.001 -0.002 0.206 C3A C2A #17 O1A 64 64 6 0 121.115 -2.807 0.007 -0.014 0.300 O1A C2A #17 C3A 6 64 64 0 121.115 -2.807 0.013 -0.027 0.300 C1A C2A #17 O1A 63 64 6 0 127.266 6.281 -0.001 -0.007 0.300 O1A C2A #17 C1A 6 64 63 0 127.266 6.281 0.013 0.061 0.300 C2A O1A #20 C5A 64 6 1 0 115.620 8.772 0.013 0.086 0.300 C5A O1A #20 C2A 1 6 64 0 115.620 8.772 0.004 0.023 0.300 O1A C5A #21 H1A 6 1 5 0 111.205 2.628 0.004 0.010 0.436 H1A C5A #21 O1A 5 1 6 0 111.205 2.628 0.002 0.000 0.013 O1A C5A #21 H2A 6 1 5 0 107.797 -0.780 0.004 -0.003 0.436 H2A C5A #21 O1A 5 1 6 0 107.797 -0.780 0.001 0.000 0.013 O1A C5A #21 H3A 6 1 5 0 111.208 2.631 0.004 0.010 0.436 H3A C5A #21 O1A 5 1 6 0 111.208 2.631 0.002 0.000 0.013 H1A C5A #21 H2A 5 1 5 0 107.691 -1.145 0.002 -0.001 0.115 H2A C5A #21 H1A 5 1 5 0 107.691 -1.145 0.001 0.000 0.115 H1A C5A #21 H3A 5 1 5 0 111.062 2.226 0.002 0.002 0.115 H3A C5A #21 H1A 5 1 5 0 111.062 2.226 0.002 0.002 0.115 H2A C5A #21 H3A 5 1 5 0 107.690 -1.146 0.001 0.000 0.115 H3A C5A #21 H2A 5 1 5 0 107.690 -1.146 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0806 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 H4 #11 44 63 64 5 0.000 0.000 0.014 S1 C1 H4 C2 #3 44 63 5 64 0.000 0.000 0.014 C2 C1 H4 S1 #1 64 63 5 44 0.000 0.000 0.014 C1 C2 C3 O1 #6 63 64 64 6 0.000 0.000 0.040 C1 C2 O1 C3 #4 63 64 6 64 0.000 0.000 0.040 C3 C2 O1 C1 #2 64 64 6 63 0.000 0.000 0.040 C2 C3 C4 H5 #12 64 64 63 5 0.000 0.000 0.006 C2 C3 H5 C4 #5 64 64 5 63 0.000 0.000 0.006 C4 C3 H5 C2 #3 63 64 5 64 0.000 0.000 0.006 S1 C4 C3 C4A #13 44 63 64 63 0.000 0.000 0.050 S1 C4 C4A C3 #4 44 63 63 64 0.000 0.000 0.050 C3 C4 C4A S1 #1 64 63 63 44 0.000 0.000 0.050 C4 C4A S1A C3A #15 63 63 44 64 0.000 0.000 0.050 C4 C4A C3A S1A #14 63 63 64 44 0.000 0.000 0.050 S1A C4A C3A C4 #5 44 63 64 63 0.000 0.000 0.050 C4A C3A C2A H5A #18 63 64 64 5 0.000 0.000 0.006 C4A C3A H5A C2A #17 63 64 5 64 0.000 0.000 0.006 C2A C3A H5A C4A #13 64 64 5 63 0.000 0.000 0.006 S1A C1A C2A H4A #19 44 63 64 5 0.000 0.000 0.014 S1A C1A H4A C2A #17 44 63 5 64 0.000 0.000 0.014 C2A C1A H4A S1A #14 64 63 5 44 0.000 0.000 0.014 C3A C2A C1A O1A #20 64 64 63 6 0.000 0.000 0.040 C3A C2A O1A C1A #16 64 64 6 63 0.000 0.000 0.040 C1A C2A O1A C3A #15 63 64 6 64 0.000 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 C2 #3 C3 44 63 64 64 0 0.004 0.000 0.000 7.000 0.000 S1 C1 #2 C2 #3 O1 44 63 64 6 0 179.998 0.000 0.000 7.000 0.000 S1 C4 #5 C3 #4 C2 44 63 64 64 0 0.004 0.000 0.000 7.000 0.000 S1 C4 #5 C3 #4 H5 44 63 64 5 0 -179.995 0.000 0.000 7.000 0.000 S1 C4 #5 C4A #13 S1A 44 63 63 44 1 179.997 0.000 0.000 1.800 0.000 S1 C4 #5 C4A #13 C3A 44 63 63 64 1 -0.002 0.000 0.000 1.800 0.000 C1 S1 #1 C4 #5 C3 63 44 63 64 0 -0.002 0.000 0.000 7.000 0.000 C1 S1 #1 C4 #5 C4A 63 44 63 63 0 -179.999 0.000 0.000 7.000 0.000 C1 C2 #3 C3 #4 C4 63 64 64 63 0 -0.006 0.000 0.000 7.000 0.000 C1 C2 #3 C3 #4 H5 63 64 64 5 0 179.994 0.000 0.000 7.000 0.000 C1 C2 #3 O1 #6 C5 63 64 6 1 0 0.001 0.000 0.000 3.600 0.000 C2 C1 #2 S1 #1 C4 64 63 44 63 0 -0.002 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #5 C4A 64 64 63 63 0 -179.998 0.000 0.000 7.000 0.000 C2 O1 #6 C5 #7 H1 64 6 1 5 0 -62.161 0.001 0.000 0.000 0.200 C2 O1 #6 C5 #7 H2 64 6 1 5 0 179.997 0.000 0.000 0.000 0.200 C2 O1 #6 C5 #7 H3 64 6 1 5 0 62.168 0.001 0.000 0.000 0.200 C3 C2 #3 C1 #2 H4 64 64 63 5 0 -180.000 0.000 0.000 7.000 0.000 C3 C2 #3 O1 #6 C5 64 64 6 1 0 179.994 0.000 0.000 3.600 0.000 C3 C4 #5 C4A #13 S1A 64 63 63 44 1 0.000 0.000 0.000 1.800 0.000 C3 C4 #5 C4A #13 C3A 64 63 63 64 1 -179.999 0.000 0.000 1.800 0.000 C4 S1 #1 C1 #2 H4 63 44 63 5 0 -179.998 0.000 0.000 7.000 0.000 C4 C3 #4 C2 #3 O1 63 64 64 6 0 180.000 0.000 0.000 7.000 0.000 C4 C4A #13 S1A #14 C1A 63 63 44 63 0 -179.999 0.000 0.000 7.000 0.000 C4 C4A #13 C3A #15 C2A 63 63 64 64 0 179.998 0.000 0.000 7.000 0.000 C4 C4A #13 C3A #15 H5A 63 63 64 5 0 0.002 0.000 0.000 7.000 0.000 O1 C2 #3 C1 #2 H4 6 64 63 5 0 -0.006 0.000 0.000 7.000 0.000 O1 C2 #3 C3 #4 H5 6 64 64 5 0 0.000 0.000 0.000 7.000 0.000 H5 C3 #4 C4 #5 C4A 5 64 63 63 0 0.002 0.000 0.000 7.000 0.000 C4A S1A #14 C1A #16 C2A 63 44 63 64 0 0.000 0.000 0.000 7.000 0.000 C4A S1A #14 C1A #16 H4A 63 44 63 5 0 -179.997 0.000 0.000 7.000 0.000 C4A C3A #15 C2A #17 C1A 63 64 64 63 0 0.001 0.000 0.000 7.000 0.000 C4A C3A #15 C2A #17 O1A 63 64 64 6 0 179.998 0.000 0.000 7.000 0.000 S1A C4A #13 C3A #15 C2A 44 63 64 64 0 -0.001 0.000 0.000 7.000 0.000 S1A C4A #13 C3A #15 H5A 44 63 64 5 0 -179.997 0.000 0.000 7.000 0.000 S1A C1A #16 C2A #17 C3A 44 63 64 64 0 -0.001 0.000 0.000 7.000 0.000 S1A C1A #16 C2A #17 O1A 44 63 64 6 0 -179.997 0.000 0.000 7.000 0.000 C3A C4A #13 S1A #14 C1A 64 63 44 63 0 0.000 0.000 0.000 7.000 0.000 C3A C2A #17 C1A #16 H4A 64 64 63 5 0 179.996 0.000 0.000 7.000 0.000 C3A C2A #17 O1A #20 C5A 64 64 6 1 0 180.000 0.000 0.000 3.600 0.000 C1A C2A #17 C3A #15 H5A 63 64 64 5 0 179.997 0.000 0.000 7.000 0.000 C1A C2A #17 O1A #20 C5A 63 64 6 1 0 -0.004 0.000 0.000 3.600 0.000 C2A O1A #20 C5A #21 H1A 64 6 1 5 0 62.172 0.001 0.000 0.000 0.200 C2A O1A #20 C5A #21 H2A 64 6 1 5 0 -179.996 0.000 0.000 0.000 0.200 C2A O1A #20 C5A #21 H3A 64 6 1 5 0 -62.163 0.001 0.000 0.000 0.200 H5A C3A #15 C2A #17 O1A 5 64 64 6 0 -0.006 0.000 0.000 7.000 0.000 H4A C1A #16 C2A #17 O1A 5 63 64 6 0 0.000 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0026 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.520 15.353 35.201 -19.848 -14.836 0.003 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #6 S1 #1 3.894 -0.109 0.196 -0.305 1.728 4.057 0.117 O1 #6 C4 #5 3.619 -0.037 0.179 -0.217 -0.929 3.936 0.063 C5 #7 S1 #1 4.500 -0.109 0.049 -0.158 -1.635 4.180 0.128 C5 #7 C1 #2 2.812 2.740 4.198 -1.458 -2.680 4.075 0.067 C5 #7 C3 #4 3.687 -0.023 0.232 -0.255 -2.799 4.075 0.067 C5 #7 C4 #5 4.695 -0.042 0.010 -0.052 0.784 4.075 0.067 H1 #8 C1 #2 2.805 0.459 0.806 -0.347 0.000 3.793 0.025 H1 #8 C2 #3 2.676 0.799 1.267 -0.468 0.000 3.793 0.025 H1 #8 C3 #4 4.027 -0.022 0.011 -0.033 0.000 3.793 0.025 H2 #9 C1 #2 3.890 -0.024 0.018 -0.042 0.000 3.793 0.025 H2 #9 C2 #3 3.260 0.026 0.158 -0.132 0.000 3.793 0.025 H3 #10 C1 #2 2.805 0.459 0.806 -0.347 0.000 3.793 0.025 H3 #10 C2 #3 2.675 0.799 1.267 -0.468 0.000 3.793 0.025 H3 #10 C3 #4 4.027 -0.022 0.011 -0.033 0.000 3.793 0.025 H4 #11 C3 #4 3.368 0.001 0.108 -0.107 -1.639 3.793 0.025 H4 #11 C4 #5 3.530 -0.018 0.061 -0.079 0.417 3.793 0.025 H4 #11 O1 #6 2.891 0.023 0.198 -0.176 -4.345 3.325 0.035 H4 #11 C5 #7 2.695 0.447 0.812 -0.366 5.082 3.599 0.028 H4 #11 H1 #8 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H4 #11 H3 #10 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H5 #12 S1 #1 3.604 -0.025 0.132 -0.156 -0.818 3.929 0.044 H5 #12 C1 #2 3.336 0.007 0.121 -0.113 -1.214 3.793 0.025 H5 #12 O1 #6 2.722 0.137 0.396 -0.259 -4.609 3.325 0.035 C4A #13 C1 #2 3.905 -0.050 0.166 -0.216 -0.277 4.193 0.068 C4A #13 C2 #3 3.757 -0.011 0.266 -0.277 0.162 4.193 0.068 C4A #13 H5 #12 2.896 0.301 0.583 -0.282 0.507 3.793 0.025 S1A #14 S1 #1 4.383 -0.268 0.257 -0.525 0.360 4.369 0.268 S1A #14 C1 #2 5.201 -0.064 0.010 -0.075 0.556 4.286 0.134 S1A #14 C2 #3 4.650 -0.110 0.046 -0.157 -0.350 4.286 0.134 S1A #14 C3 #4 3.235 1.915 3.569 -1.654 0.910 4.286 0.134 S1A #14 H5 #12 2.952 0.676 1.243 -0.566 -1.327 3.929 0.044 C3A #15 S1 #1 3.235 1.915 3.570 -1.654 0.910 4.286 0.134 C3A #15 C1 #2 4.731 -0.047 0.014 -0.061 1.146 4.193 0.068 C3A #15 C3 #4 3.841 -0.037 0.203 -0.240 1.440 4.193 0.068 C1A #16 S1 #1 5.201 -0.064 0.010 -0.075 0.557 4.286 0.134 C1A #16 C3 #4 4.731 -0.047 0.014 -0.061 1.146 4.193 0.068 C1A #16 C4 #5 3.905 -0.050 0.166 -0.216 -0.277 4.193 0.068 C2A #17 S1 #1 4.650 -0.110 0.046 -0.157 -0.350 4.286 0.134 C2A #17 C4 #5 3.757 -0.011 0.266 -0.277 0.162 4.193 0.068 H5A #18 S1 #1 2.952 0.677 1.243 -0.567 -1.327 3.929 0.044 H5A #18 C4 #5 2.896 0.301 0.583 -0.282 0.507 3.793 0.025 H5A #18 S1A #14 3.604 -0.025 0.132 -0.156 -0.818 3.929 0.044 H5A #18 C1A #16 3.336 0.007 0.121 -0.113 -1.214 3.793 0.025 H4A #19 C4A #13 3.530 -0.018 0.061 -0.079 0.417 3.793 0.025 H4A #19 C3A #15 3.368 0.001 0.108 -0.107 -1.640 3.793 0.025 O1A #20 C4A #13 3.619 -0.037 0.179 -0.217 -0.929 3.936 0.063 O1A #20 S1A #14 3.894 -0.109 0.196 -0.305 1.728 4.057 0.117 O1A #20 H5A #18 2.722 0.137 0.396 -0.259 -4.609 3.325 0.035 O1A #20 H4A #19 2.891 0.023 0.198 -0.176 -4.345 3.325 0.035 C5A #21 C4A #13 4.695 -0.042 0.010 -0.052 0.784 4.075 0.067 C5A #21 S1A #14 4.500 -0.109 0.049 -0.158 -1.635 4.180 0.128 C5A #21 C3A #15 3.687 -0.023 0.232 -0.255 -2.799 4.075 0.067 C5A #21 C1A #16 2.812 2.741 4.200 -1.458 -2.680 4.075 0.067 C5A #21 H4A #19 2.695 0.447 0.813 -0.366 5.082 3.599 0.028 H1A #22 C3A #15 4.027 -0.022 0.011 -0.033 0.000 3.793 0.025 H1A #22 C1A #16 2.805 0.459 0.806 -0.347 0.000 3.793 0.025 H1A #22 C2A #17 2.676 0.799 1.267 -0.468 0.000 3.793 0.025 H1A #22 H4A #19 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H2A #23 C1A #16 3.890 -0.024 0.018 -0.042 0.000 3.793 0.025 H2A #23 C2A #17 3.260 0.026 0.158 -0.132 0.000 3.793 0.025 H3A #24 C3A #15 4.027 -0.022 0.011 -0.033 0.000 3.793 0.025 H3A #24 C1A #16 2.805 0.459 0.806 -0.347 0.000 3.793 0.025 H3A #24 C2A #17 2.675 0.799 1.268 -0.468 0.000 3.793 0.025 H3A #24 H4A #19 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-ANILINO-5-METHOXY-4-CYANO-OXAZOLE 981051418 New Structure Name/Conformational Index: KEFJEK RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=C O2 #2 OFUR N1 #3 NC=N N2 #4 N5B N3 #5 NSP C1 #6 CR C2 #7 C5A C3 #8 C5A C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 C5B C11 #16 CSP H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HNCN H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 59 N1 #3 40 N2 #4 66 N3 #5 42 C1 #6 1 C2 #7 63 C3 #8 63 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 64 C11 #16 4 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 28 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.343 O2 #2 -0.280 N1 #3 -0.584 N2 #4 -0.565 N3 #5 -0.557 C1 #6 0.280 C2 #7 0.203 C3 #8 0.562 C4 #9 0.100 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.150 C8 #13 -0.150 C9 #14 -0.150 C10 #15 0.246 C11 #16 0.538 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.400 H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 7.25575 Bond Stretching 1.51432 Angle Bending 8.93295 Out-of-Plane Bending 0.00000 Stretch-Bend -0.16299 Bond Torsion Rotatable Bonds 4.07106 Ring Bonds 0.00000 Total Torsion 4.07106 Nonbonded vdW Repulsion 42.24290 vdW Attraction -21.96010 Net vdW 20.28279 Electrostatic -27.38239 RMS gradient = 3.71E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #6 6 1 0 1.420 1.418 0.002 0.002 5.047 O1 #1 C2 #7 6 63 0 1.330 1.324 0.006 0.020 7.324 O2 #2 C2 #7 59 63 0 1.367 1.360 0.007 0.021 5.787 O2 #2 C3 #8 59 63 0 1.369 1.360 0.009 0.030 5.787 N1 #3 C3 #8 40 63 0 1.342 1.348 -0.006 0.017 6.733 N1 #3 C4 #9 40 37 0 1.405 1.398 0.007 0.024 6.168 N1 #3 H4 #20 40 28 0 1.011 1.018 -0.007 0.021 6.576 N2 #4 C3 #8 66 63 0 1.316 1.313 0.003 0.005 8.326 N2 #4 C10 #15 66 64 0 1.375 1.369 0.006 0.013 4.456 N3 #5 C11 #16 42 4 0 1.162 1.160 0.002 0.003 16.582 C1 #6 H1 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #6 H2 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #6 H3 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #7 C10 #15 63 64 0 1.377 1.377 0.000 0.000 7.118 C4 #9 C5 #10 37 37 0 1.406 1.374 0.032 0.383 5.573 C4 #9 C9 #14 37 37 0 1.400 1.374 0.026 0.255 5.573 C5 #10 C6 #11 37 37 0 1.398 1.374 0.024 0.227 5.573 C5 #10 H5 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #11 C7 #12 37 37 0 1.390 1.374 0.016 0.105 5.573 C6 #11 H6 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 C7 #12 C8 #13 37 37 0 1.391 1.374 0.017 0.116 5.573 C7 #12 H7 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C8 #13 C9 #14 37 37 0 1.400 1.374 0.026 0.253 5.573 C8 #13 H8 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #14 H9 #25 37 5 0 1.086 1.084 0.002 0.001 5.306 C10 #15 C11 #16 64 4 1 1.424 1.422 0.002 0.001 5.492 TOTAL BOND STRAIN ENERGY = 1.5143 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C2 1 6 63 0 116.627 109.545 7.082 1.515 1.449 C2 O2 #2 C3 63 59 63 0 105.064 106.313 -1.249 0.044 1.273 C3 N1 #3 C4 63 40 37 0 129.237 116.867 12.370 3.248 1.060 C3 N1 #3 H4 63 40 28 0 115.928 116.188 -0.260 0.001 0.670 C4 N1 #3 H4 37 40 28 0 114.835 110.288 4.547 0.291 0.662 C3 N2 #4 C10 63 66 64 0 103.971 103.779 0.192 0.001 1.206 O1 C1 #6 H1 6 1 5 0 107.963 108.577 -0.614 0.006 0.781 O1 C1 #6 H2 6 1 5 0 111.000 108.577 2.423 0.099 0.781 O1 C1 #6 H3 6 1 5 0 110.996 108.577 2.419 0.098 0.781 H1 C1 #6 H2 5 1 5 0 107.869 108.836 -0.967 0.011 0.516 H1 C1 #6 H3 5 1 5 0 107.865 108.836 -0.971 0.011 0.516 H2 C1 #6 H3 5 1 5 0 110.993 108.836 2.157 0.052 0.516 O1 C2 #7 O2 6 63 59 0 113.016 113.514 -0.498 0.009 1.564 O1 C2 #7 C10 6 63 64 0 140.192 131.301 8.891 1.546 0.951 O2 C2 #7 C10 59 63 64 0 106.792 110.108 -3.316 0.255 1.035 O2 C3 #8 N1 59 63 40 0 114.127 117.078 -2.951 0.253 1.298 O2 C3 #8 N2 59 63 66 0 113.846 115.592 -1.746 0.080 1.181 N1 C3 #8 N2 40 63 66 0 132.026 130.926 1.100 0.025 0.940 N1 C4 #9 C5 40 37 37 0 118.393 121.633 -3.240 0.246 1.045 N1 C4 #9 C9 40 37 37 0 124.062 121.633 2.429 0.133 1.045 C5 C4 #9 C9 37 37 37 0 117.545 119.977 -2.432 0.088 0.669 C4 C5 #10 C6 37 37 37 0 121.443 119.977 1.466 0.031 0.669 C4 C5 #10 H5 37 37 5 0 120.336 120.571 -0.235 0.001 0.563 C6 C5 #10 H5 37 37 5 0 118.221 120.571 -2.350 0.069 0.563 C5 C6 #11 C7 37 37 37 0 119.961 119.977 -0.016 0.000 0.669 C5 C6 #11 H6 37 37 5 0 120.003 120.571 -0.568 0.004 0.563 C7 C6 #11 H6 37 37 5 0 120.036 120.571 -0.535 0.004 0.563 C6 C7 #12 C8 37 37 37 0 119.584 119.977 -0.393 0.002 0.669 C6 C7 #12 H7 37 37 5 0 120.273 120.571 -0.298 0.001 0.563 C8 C7 #12 H7 37 37 5 0 120.143 120.571 -0.428 0.002 0.563 C7 C8 #13 C9 37 37 37 0 120.261 119.977 0.284 0.001 0.669 C7 C8 #13 H8 37 37 5 0 120.074 120.571 -0.497 0.003 0.563 C9 C8 #13 H8 37 37 5 0 119.664 120.571 -0.907 0.010 0.563 C4 C9 #14 C8 37 37 37 0 121.206 119.977 1.229 0.022 0.669 C4 C9 #14 H9 37 37 5 0 121.156 120.571 0.585 0.004 0.563 C8 C9 #14 H9 37 37 5 0 117.638 120.571 -2.933 0.108 0.563 N2 C10 #15 C2 66 64 63 0 110.327 111.621 -1.294 0.038 1.038 N2 C10 #15 C11 66 64 4 1 121.124 118.254 2.870 0.179 1.010 C2 C10 #15 C11 63 64 4 1 128.549 123.889 4.660 0.389 0.845 N3 C11 #16 C10 42 4 64 1 177.741 180.000 -2.259 0.053 0.473 TOTAL ANGLE STRAIN ENERGY = 8.9329 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C2 1 6 63 0 116.627 7.082 0.002 0.012 0.300 C2 O1 #1 C1 63 6 1 0 116.627 7.082 0.006 0.033 0.300 C2 O2 #2 C3 63 59 63 0 105.064 -1.249 0.007 -0.011 0.497 C3 O2 #2 C2 63 59 63 0 105.064 -1.249 0.009 -0.013 0.497 C3 N1 #3 C4 63 40 37 0 129.237 12.370 -0.006 -0.055 0.300 C4 N1 #3 C3 37 40 63 0 129.237 12.370 0.007 0.069 0.300 C3 N1 #3 H4 63 40 28 0 115.928 -0.260 -0.006 0.001 0.300 H4 N1 #3 C3 28 40 63 0 115.928 -0.260 -0.007 0.000 0.100 C4 N1 #3 H4 37 40 28 0 114.835 4.547 0.007 0.036 0.423 H4 N1 #3 C4 28 40 37 0 114.835 4.547 -0.007 -0.014 0.186 C3 N2 #4 C10 63 66 64 0 103.971 0.192 0.003 0.000 0.213 C10 N2 #4 C3 64 66 63 0 103.971 0.192 0.006 -0.001 -0.173 O1 C1 #6 H1 6 1 5 0 107.963 -0.614 0.002 -0.002 0.436 H1 C1 #6 O1 5 1 6 0 107.963 -0.614 0.001 0.000 0.013 O1 C1 #6 H2 6 1 5 0 111.000 2.423 0.002 0.006 0.436 H2 C1 #6 O1 5 1 6 0 111.000 2.423 0.002 0.000 0.013 O1 C1 #6 H3 6 1 5 0 110.996 2.419 0.002 0.006 0.436 H3 C1 #6 O1 5 1 6 0 110.996 2.419 0.002 0.000 0.013 H1 C1 #6 H2 5 1 5 0 107.869 -0.967 0.001 0.000 0.115 H2 C1 #6 H1 5 1 5 0 107.869 -0.967 0.002 0.000 0.115 H1 C1 #6 H3 5 1 5 0 107.865 -0.971 0.001 0.000 0.115 H3 C1 #6 H1 5 1 5 0 107.865 -0.971 0.002 -0.001 0.115 H2 C1 #6 H3 5 1 5 0 110.993 2.157 0.002 0.001 0.115 H3 C1 #6 H2 5 1 5 0 110.993 2.157 0.002 0.001 0.115 O1 C2 #7 O2 6 63 59 0 113.016 -0.498 0.006 -0.002 0.300 O2 C2 #7 O1 59 63 6 0 113.016 -0.498 0.007 -0.003 0.300 O1 C2 #7 C10 6 63 64 0 140.192 8.891 0.006 0.042 0.300 C10 C2 #7 O1 64 63 6 0 140.192 8.891 0.000 -0.002 0.300 O2 C2 #7 C10 59 63 64 0 106.792 -3.316 0.007 -0.051 0.852 C10 C2 #7 O2 64 63 59 0 106.792 -3.316 0.000 0.001 0.332 O2 C3 #8 N1 59 63 40 0 114.127 -2.951 0.009 -0.019 0.300 N1 C3 #8 O2 40 63 59 0 114.127 -2.951 -0.006 0.013 0.300 O2 C3 #8 N2 59 63 66 0 113.846 -1.746 0.009 -0.029 0.775 N2 C3 #8 O2 66 63 59 0 113.846 -1.746 0.003 -0.004 0.300 N1 C3 #8 N2 40 63 66 0 132.026 1.100 -0.006 -0.005 0.300 N2 C3 #8 N1 66 63 40 0 132.026 1.100 0.003 0.002 0.300 N1 C4 #9 C5 40 37 37 0 118.393 -3.240 0.007 -0.054 0.901 C5 C4 #9 N1 37 37 40 0 118.393 -3.240 0.032 -0.111 0.429 N1 C4 #9 C9 40 37 37 0 124.062 2.429 0.007 0.041 0.901 C9 C4 #9 N1 37 37 40 0 124.062 2.429 0.026 0.068 0.429 C5 C4 #9 C9 37 37 37 0 117.545 -2.432 0.032 0.080 -0.411 C9 C4 #9 C5 37 37 37 0 117.545 -2.432 0.026 0.065 -0.411 C4 C5 #10 C6 37 37 37 0 121.443 1.466 0.032 -0.048 -0.411 C6 C5 #10 C4 37 37 37 0 121.443 1.466 0.024 -0.037 -0.411 C4 C5 #10 H5 37 37 5 0 120.336 -0.235 0.032 -0.005 0.250 H5 C5 #10 C4 5 37 37 0 120.336 -0.235 0.003 -0.001 0.279 C6 C5 #10 H5 37 37 5 0 118.221 -2.350 0.024 -0.036 0.250 H5 C5 #10 C6 5 37 37 0 118.221 -2.350 0.003 -0.005 0.279 C5 C6 #11 C7 37 37 37 0 119.961 -0.016 0.024 0.000 -0.411 C7 C6 #11 C5 37 37 37 0 119.961 -0.016 0.016 0.000 -0.411 C5 C6 #11 H6 37 37 5 0 120.003 -0.568 0.024 -0.009 0.250 H6 C6 #11 C5 5 37 37 0 120.003 -0.568 0.003 -0.001 0.279 C7 C6 #11 H6 37 37 5 0 120.036 -0.535 0.016 -0.006 0.250 H6 C6 #11 C7 5 37 37 0 120.036 -0.535 0.003 -0.001 0.279 C6 C7 #12 C8 37 37 37 0 119.584 -0.393 0.016 0.007 -0.411 C8 C7 #12 C6 37 37 37 0 119.584 -0.393 0.017 0.007 -0.411 C6 C7 #12 H7 37 37 5 0 120.273 -0.298 0.016 -0.003 0.250 H7 C7 #12 C6 5 37 37 0 120.273 -0.298 0.003 -0.001 0.279 C8 C7 #12 H7 37 37 5 0 120.143 -0.428 0.017 -0.005 0.250 H7 C7 #12 C8 5 37 37 0 120.143 -0.428 0.003 -0.001 0.279 C7 C8 #13 C9 37 37 37 0 120.261 0.284 0.017 -0.005 -0.411 C9 C8 #13 C7 37 37 37 0 120.261 0.284 0.026 -0.008 -0.411 C7 C8 #13 H8 37 37 5 0 120.074 -0.497 0.017 -0.005 0.250 H8 C8 #13 C7 5 37 37 0 120.074 -0.497 0.003 -0.001 0.279 C9 C8 #13 H8 37 37 5 0 119.664 -0.907 0.026 -0.015 0.250 H8 C8 #13 C9 5 37 37 0 119.664 -0.907 0.003 -0.002 0.279 C4 C9 #14 C8 37 37 37 0 121.206 1.229 0.026 -0.033 -0.411 C8 C9 #14 C4 37 37 37 0 121.206 1.229 0.026 -0.033 -0.411 C4 C9 #14 H9 37 37 5 0 121.156 0.585 0.026 0.010 0.250 H9 C9 #14 C4 5 37 37 0 121.156 0.585 0.002 0.001 0.279 C8 C9 #14 H9 37 37 5 0 117.638 -2.933 0.026 -0.047 0.250 H9 C9 #14 C8 5 37 37 0 117.638 -2.933 0.002 -0.004 0.279 N2 C10 #15 C2 66 64 63 0 110.327 -1.294 0.006 -0.002 0.078 C2 C10 #15 N2 63 64 66 0 110.327 -1.294 0.000 0.000 0.171 N2 C10 #15 C11 66 64 4 1 121.124 2.870 0.006 0.014 0.300 C11 C10 #15 N2 4 64 66 1 121.124 2.870 0.002 0.004 0.300 C2 C10 #15 C11 63 64 4 1 128.549 4.660 0.000 -0.001 0.300 C11 C10 #15 C2 4 64 63 1 128.549 4.660 0.002 0.006 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1630 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 N1 C4 H4 #20 63 40 37 28 0.000 0.000 -0.005 C3 N1 H4 C4 #9 63 40 28 37 0.000 0.000 -0.005 C4 N1 H4 C3 #8 37 40 28 63 0.000 0.000 -0.005 O1 C2 O2 C10 #15 6 63 59 64 0.000 0.000 0.050 O1 C2 C10 O2 #2 6 63 64 59 0.000 0.000 0.050 O2 C2 C10 O1 #1 59 63 64 6 0.000 0.000 0.050 O2 C3 N1 N2 #4 59 63 40 66 0.000 0.000 0.050 O2 C3 N2 N1 #3 59 63 66 40 0.000 0.000 0.050 N1 C3 N2 O2 #2 40 63 66 59 0.000 0.000 0.050 N1 C4 C5 C9 #14 40 37 37 37 0.000 0.000 0.046 N1 C4 C9 C5 #10 40 37 37 37 0.000 0.000 0.046 C5 C4 C9 N1 #3 37 37 37 40 0.000 0.000 0.046 C4 C5 C6 H5 #21 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #11 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #9 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #22 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #12 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #10 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H7 #23 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C8 #13 37 37 5 37 0.000 0.000 0.015 C8 C7 H7 C6 #11 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H8 #24 37 37 37 5 0.000 0.000 0.015 C7 C8 H8 C9 #14 37 37 5 37 0.000 0.000 0.015 C9 C8 H8 C7 #12 37 37 5 37 0.000 0.000 0.015 C4 C9 C8 H9 #25 37 37 37 5 0.000 0.000 0.015 C4 C9 H9 C8 #13 37 37 5 37 0.000 0.000 0.015 C8 C9 H9 C4 #9 37 37 5 37 0.000 0.000 0.015 N2 C10 C2 C11 #16 66 64 63 4 0.000 0.000 0.040 N2 C10 C11 C2 #7 66 64 4 63 0.000 0.000 0.040 C2 C10 C11 N2 #4 63 64 4 66 0.000 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #7 O2 #2 C3 6 63 59 63 0 -179.999 0.000 0.000 7.000 0.000 O1 C2 #7 C10 #15 N2 6 63 64 66 0 -179.998 0.000 0.000 7.000 0.000 O1 C2 #7 C10 #15 C11 6 63 64 4 0 -0.001 0.000 0.000 7.000 0.000 O2 C2 #7 O1 #1 C1 59 63 6 1 0 -179.994 0.000 0.000 3.600 0.000 O2 C2 #7 C10 #15 N2 59 63 64 66 0 0.000 0.000 0.000 7.000 0.000 O2 C2 #7 C10 #15 C11 59 63 64 4 0 179.997 0.000 0.000 7.000 0.000 O2 C3 #8 N1 #3 C4 59 63 40 37 0 179.999 0.000 0.000 3.600 0.000 O2 C3 #8 N1 #3 H4 59 63 40 28 0 -0.001 0.000 0.000 3.600 0.000 O2 C3 #8 N2 #4 C10 59 63 66 64 0 0.005 0.000 0.000 7.000 0.000 N1 C3 #8 O2 #2 C2 40 63 59 63 0 179.997 0.000 0.000 7.000 0.000 N1 C3 #8 N2 #4 C10 40 63 66 64 0 -179.998 0.000 0.000 7.000 0.000 N1 C4 #9 C5 #10 C6 40 37 37 37 0 179.999 0.000 0.000 7.000 0.000 N1 C4 #9 C5 #10 H5 40 37 37 5 0 0.001 0.000 0.000 7.000 0.000 N1 C4 #9 C9 #14 C8 40 37 37 37 0 -179.996 0.000 0.000 7.000 0.000 N1 C4 #9 C9 #14 H9 40 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 N2 C3 #8 O2 #2 C2 66 63 59 63 0 -0.005 0.000 0.000 7.000 0.000 N2 C3 #8 N1 #3 C4 66 63 40 37 0 0.002 0.000 0.000 3.600 0.000 N2 C3 #8 N1 #3 H4 66 63 40 28 0 -179.998 0.000 0.000 3.600 0.000 C1 O1 #1 C2 #7 C10 1 6 63 64 0 0.004 0.000 0.000 3.600 0.000 C2 O1 #1 C1 #6 H1 63 6 1 5 0 -179.998 0.000 0.000 0.000 0.200 C2 O1 #1 C1 #6 H2 63 6 1 5 0 61.970 0.001 0.000 0.000 0.200 C2 O1 #1 C1 #6 H3 63 6 1 5 0 -61.972 0.001 0.000 0.000 0.200 C2 C10 #15 N2 #4 C3 63 64 66 63 0 -0.004 0.000 0.000 7.000 0.000 C3 O2 #2 C2 #7 C10 63 59 63 64 0 0.003 0.000 0.000 7.000 0.000 C3 N1 #3 C4 #9 C5 63 40 37 37 0 179.999 0.000 0.000 4.000 0.000 C3 N1 #3 C4 #9 C9 63 40 37 37 0 0.001 0.000 0.000 4.000 0.000 C3 N2 #4 C10 #15 C11 63 66 64 4 0 180.000 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H6 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C4 C9 #14 C8 #13 C7 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C4 C9 #14 C8 #13 H8 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C5 C4 #9 N1 #3 H4 37 37 40 28 0 -0.001 4.070 0.715 2.628 3.355 C5 C4 #9 C9 #14 C8 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C5 C4 #9 C9 #14 H9 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 C8 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 H7 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C6 C5 #10 C4 #9 C9 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C6 C7 #12 C8 #13 C9 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C6 C7 #12 C8 #13 H8 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C7 C6 #11 C5 #10 H5 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C7 C8 #13 C9 #14 H9 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C8 C7 #12 C6 #11 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C9 C4 #9 N1 #3 H4 37 37 40 28 0 -180.000 0.000 0.715 2.628 3.355 C9 C4 #9 C5 #10 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C9 C8 #13 C7 #12 H7 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 H5 C5 #10 C6 #11 H6 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H6 C6 #11 C7 #12 H7 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 H7 C7 #12 C8 #13 H8 5 37 37 5 0 -0.007 0.000 0.000 7.000 0.000 H8 C8 #13 C9 #14 H9 5 37 37 5 0 0.008 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.0711 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -3.029 20.283 42.243 -21.960 -27.382 4.071 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 O1 #1 3.586 -0.074 0.075 -0.149 13.282 3.590 0.074 N3 #5 O1 #1 4.150 -0.054 0.018 -0.072 15.108 3.742 0.071 N3 #5 N2 #4 3.515 -0.053 0.168 -0.221 22.001 3.767 0.070 C1 #6 O2 #2 3.556 -0.058 0.129 -0.187 -5.414 3.747 0.067 C1 #6 N2 #4 4.351 -0.044 0.011 -0.055 -11.942 3.795 0.067 C1 #6 N3 #5 3.654 -0.053 0.166 -0.219 -13.984 3.914 0.070 C2 #7 N1 #3 3.412 0.141 0.558 -0.417 -8.529 4.055 0.068 C2 #7 N3 #5 3.593 0.006 0.304 -0.298 -7.731 4.055 0.068 C3 #8 O1 #1 3.393 0.060 0.389 -0.329 -13.946 3.936 0.063 C3 #8 N3 #5 4.629 -0.045 0.012 -0.057 -22.226 4.055 0.068 C3 #8 C1 #6 4.510 -0.051 0.018 -0.068 11.460 4.075 0.067 C4 #9 O2 #2 3.640 -0.044 0.153 -0.196 -1.890 3.916 0.061 C4 #9 N2 #4 3.114 0.488 1.081 -0.593 -4.450 3.955 0.063 C4 #9 C2 #7 4.653 -0.051 0.018 -0.069 1.433 4.193 0.068 C5 #10 N2 #4 4.495 -0.042 0.012 -0.054 6.195 3.955 0.063 C5 #10 C3 #8 3.705 0.011 0.315 -0.304 -5.593 4.193 0.068 C6 #11 N1 #3 3.710 -0.036 0.207 -0.243 5.803 4.055 0.068 C7 #12 N1 #3 4.230 -0.064 0.039 -0.103 6.796 4.055 0.068 C7 #12 C4 #9 2.826 3.549 5.274 -1.725 -1.299 4.193 0.068 C8 #13 N1 #3 3.749 -0.045 0.182 -0.226 5.742 4.055 0.068 C8 #13 N2 #4 4.417 -0.046 0.015 -0.061 6.303 3.955 0.063 C8 #13 C3 #8 4.437 -0.061 0.033 -0.094 -6.240 4.193 0.068 C8 #13 C5 #10 2.776 4.230 6.164 -1.934 1.983 4.193 0.068 C9 #14 O2 #2 4.386 -0.044 0.014 -0.058 3.144 3.916 0.061 C9 #14 N2 #4 3.074 0.595 1.239 -0.645 9.013 3.955 0.063 C9 #14 C3 #8 3.041 1.607 2.690 -1.083 -6.794 4.193 0.068 C9 #14 C6 #11 2.783 4.123 6.024 -1.902 1.978 4.193 0.068 C10 #15 N1 #3 3.453 0.101 0.487 -0.387 -10.224 4.055 0.068 C10 #15 C1 #6 3.049 1.068 1.938 -0.870 5.540 4.075 0.067 C10 #15 C4 #9 4.392 -0.063 0.037 -0.100 1.841 4.193 0.068 C10 #15 C9 #14 4.449 -0.060 0.031 -0.092 -2.726 4.193 0.068 C11 #16 O1 #1 3.296 0.125 0.510 -0.386 -13.737 3.909 0.064 C11 #16 O2 #2 3.597 -0.041 0.165 -0.206 -10.289 3.889 0.062 C11 #16 C1 #6 3.167 0.582 1.244 -0.662 15.552 4.053 0.067 C11 #16 C3 #8 3.483 0.173 0.613 -0.440 21.324 4.174 0.068 H1 #17 C2 #7 3.243 0.032 0.168 -0.136 0.000 3.793 0.025 H2 #18 N3 #5 3.254 -0.015 0.093 -0.107 0.000 3.563 0.030 H2 #18 C2 #7 2.668 0.824 1.300 -0.477 0.000 3.793 0.025 H2 #18 C10 #15 3.066 0.121 0.317 -0.196 0.000 3.793 0.025 H2 #18 C11 #16 2.922 0.240 0.498 -0.258 0.000 3.763 0.025 H3 #19 N3 #5 3.254 -0.015 0.093 -0.107 0.000 3.563 0.030 H3 #19 C2 #7 2.668 0.824 1.300 -0.477 0.000 3.793 0.025 H3 #19 C10 #15 3.066 0.121 0.317 -0.196 0.000 3.793 0.025 H3 #19 C11 #16 2.922 0.240 0.498 -0.258 0.000 3.763 0.025 H4 #20 O2 #2 2.368 -0.018 0.028 -0.047 -11.535 2.443 0.019 H4 #20 C2 #7 3.696 -0.026 0.011 -0.036 7.198 3.403 0.031 H4 #20 C5 #10 2.519 0.578 1.017 -0.439 -5.817 3.403 0.031 H4 #20 C9 #14 3.339 -0.031 0.040 -0.071 -4.409 3.403 0.031 H5 #21 N1 #3 2.640 0.541 0.954 -0.414 -8.110 3.563 0.030 H5 #21 C3 #8 3.980 -0.023 0.013 -0.036 6.948 3.793 0.025 H5 #21 C7 #12 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025 H5 #21 C8 #13 3.863 -0.024 0.019 -0.044 -1.910 3.793 0.025 H5 #21 C9 #14 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H5 #21 H4 #20 2.302 0.071 0.219 -0.148 8.471 2.792 0.021 H6 #22 C4 #9 3.426 -0.008 0.087 -0.095 1.075 3.793 0.025 H6 #22 C8 #13 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H6 #22 C9 #14 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H6 #22 H5 #21 2.456 0.068 0.216 -0.148 2.236 2.970 0.022 H7 #23 C4 #9 3.913 -0.024 0.016 -0.040 1.257 3.793 0.025 H7 #23 C5 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H7 #23 C9 #14 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H7 #23 H6 #22 2.482 0.053 0.191 -0.138 2.213 2.970 0.022 H8 #24 C4 #9 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025 H8 #24 C5 #10 3.863 -0.024 0.019 -0.044 -1.910 3.793 0.025 H8 #24 C6 #11 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H8 #24 H7 #23 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H9 #25 N1 #3 2.759 0.297 0.609 -0.312 -7.767 3.563 0.030 H9 #25 N2 #4 2.391 1.015 1.629 -0.614 -11.534 3.368 0.034 H9 #25 C3 #8 2.810 0.448 0.791 -0.342 9.790 3.793 0.025 H9 #25 C5 #10 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H9 #25 C6 #11 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025 H9 #25 C7 #12 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H9 #25 C10 #15 3.723 -0.024 0.031 -0.055 3.250 3.793 0.025 H9 #25 H8 #24 2.442 0.077 0.231 -0.154 2.249 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM 4-CARBAMOYL-5,5-DIMETHYL-5H-1,2-OXAPHOSPHOLE 2,2-DIO 981051418 New Structure Name/Conformational Index: KEJFOU RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 O1 #2 O2P O2 #3 O2P O3 #4 OPO2 O4 #5 O=CN N1 #6 NC=O C1 #7 C=C C2 #8 C=C C3 #9 CR C4 #10 C=ON C5 #11 CR C6 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HNCO H8 #20 HNCO H9 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 32 O2 #3 32 O3 #4 6 O4 #5 7 N1 #6 10 C1 #7 2 C2 #8 2 C3 #9 1 C4 #10 3 C5 #11 1 C6 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 28 H8 #20 28 H9 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 -0.500 O2 #3 -0.500 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.318 O1 #2 -0.950 O2 #3 -0.950 O3 #4 -0.551 O4 #5 -0.570 N1 #6 -0.800 C1 #7 -0.297 C2 #8 -0.124 C3 #9 0.418 C4 #10 0.616 C5 #11 0.000 C6 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.370 H8 #20 0.370 H9 #21 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -99.02538 Bond Stretching 1.17450 Angle Bending 14.94084 Out-of-Plane Bending -0.15316 Stretch-Bend -1.29859 Bond Torsion Rotatable Bonds 3.03022 Ring Bonds 2.50157 Total Torsion 5.53180 Nonbonded vdW Repulsion 23.65799 vdW Attraction -16.44511 Net vdW 7.21288 Electrostatic -126.43366 RMS gradient = 2.95E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 32 0 1.513 1.510 0.003 0.004 8.296 P1 #1 O2 #3 25 32 0 1.513 1.510 0.003 0.005 8.296 P1 #1 O3 #4 25 6 0 1.640 1.630 0.010 0.040 5.243 P1 #1 C1 #7 25 2 0 1.771 1.742 0.029 0.210 3.750 O3 #4 C3 #9 6 1 0 1.442 1.418 0.024 0.199 5.047 O4 #5 C4 #10 7 3 0 1.224 1.222 0.002 0.004 12.950 N1 #6 C4 #10 10 3 0 1.361 1.369 -0.008 0.025 5.829 N1 #6 H7 #19 10 28 0 1.009 1.015 -0.006 0.018 6.663 N1 #6 H8 #20 10 28 0 1.010 1.015 -0.005 0.011 6.663 C1 #7 C2 #8 2 2 0 1.341 1.333 0.008 0.045 9.505 C1 #7 H9 #21 2 5 0 1.075 1.083 -0.008 0.026 5.170 C2 #8 C3 #9 2 1 0 1.512 1.482 0.030 0.280 4.539 C2 #8 C4 #10 2 3 1 1.472 1.468 0.004 0.006 4.565 C3 #9 C5 #11 1 1 0 1.530 1.508 0.022 0.143 4.258 C3 #9 C6 #12 1 1 0 1.530 1.508 0.022 0.140 4.258 C5 #11 H1 #13 1 5 0 1.097 1.093 0.004 0.004 4.766 C5 #11 H2 #14 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #11 H3 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #12 H4 #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #12 H5 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #12 H6 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 1.1745 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 32 0 119.081 122.857 -3.776 0.400 1.248 O1 P1 #1 O3 32 25 6 0 106.438 109.688 -3.250 0.356 1.501 O1 P1 #1 C1 32 25 2 0 113.580 120.127 -6.547 0.966 0.983 O2 P1 #1 O3 32 25 6 0 106.526 109.688 -3.162 0.336 1.501 O2 P1 #1 C1 32 25 2 0 113.452 120.127 -6.675 1.005 0.983 O3 P1 #1 C1 6 25 2 0 94.052 102.892 -8.840 2.368 1.302 P1 O3 #4 C3 25 6 1 0 113.013 115.581 -2.568 0.161 1.095 C4 N1 #6 H7 3 10 28 0 117.405 120.277 -2.872 0.106 0.575 C4 N1 #6 H8 3 10 28 0 121.755 120.277 1.478 0.027 0.575 H7 N1 #6 H8 28 10 28 0 119.043 115.630 3.413 0.108 0.435 P1 C1 #7 C2 25 2 2 0 110.038 123.830 -13.792 3.200 0.700 P1 C1 #7 H9 25 2 5 0 122.050 124.000 -1.950 0.033 0.395 C2 C1 #7 H9 2 2 5 0 127.907 121.004 6.903 0.532 0.535 C1 C2 #8 C3 2 2 1 0 113.768 122.141 -8.373 1.093 0.672 C1 C2 #8 C4 2 2 3 1 124.462 111.297 13.165 1.881 0.545 C3 C2 #8 C4 1 2 3 1 121.762 116.104 5.658 0.471 0.698 O3 C3 #9 C2 6 1 2 0 107.386 108.699 -1.313 0.041 1.074 O3 C3 #9 C5 6 1 1 0 106.084 108.133 -2.049 0.093 0.992 O3 C3 #9 C6 6 1 1 0 106.954 108.133 -1.179 0.030 0.992 C2 C3 #9 C5 2 1 1 0 112.429 109.445 2.984 0.141 0.736 C2 C3 #9 C6 2 1 1 0 112.534 109.445 3.089 0.151 0.736 C5 C3 #9 C6 1 1 1 0 111.016 109.608 1.408 0.037 0.851 O4 C4 #10 N1 7 3 10 0 120.954 127.152 -6.198 0.797 0.907 O4 C4 #10 C2 7 3 2 1 123.389 122.623 0.766 0.012 0.936 N1 C4 #10 C2 10 3 2 1 115.568 111.721 3.847 0.329 1.042 C3 C5 #11 H1 1 1 5 0 110.955 110.549 0.406 0.002 0.636 C3 C5 #11 H2 1 1 5 0 110.687 110.549 0.138 0.000 0.636 C3 C5 #11 H3 1 1 5 0 112.321 110.549 1.772 0.043 0.636 H1 C5 #11 H2 5 1 5 0 106.243 108.836 -2.593 0.077 0.516 H1 C5 #11 H3 5 1 5 0 108.336 108.836 -0.500 0.003 0.516 H2 C5 #11 H3 5 1 5 0 108.060 108.836 -0.776 0.007 0.516 C3 C6 #12 H4 1 1 5 0 110.650 110.549 0.101 0.000 0.636 C3 C6 #12 H5 1 1 5 0 112.292 110.549 1.743 0.042 0.636 C3 C6 #12 H6 1 1 5 0 111.062 110.549 0.513 0.004 0.636 H4 C6 #12 H5 5 1 5 0 108.115 108.836 -0.721 0.006 0.516 H4 C6 #12 H6 5 1 5 0 106.213 108.836 -2.623 0.079 0.516 H5 C6 #12 H6 5 1 5 0 108.267 108.836 -0.569 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 14.9408 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 32 0 119.081 -3.776 0.003 -0.007 0.300 O2 P1 #1 O1 32 25 32 0 119.081 -3.776 0.003 -0.008 0.300 O1 P1 #1 O3 32 25 6 0 106.438 -3.250 0.003 -0.006 0.300 O3 P1 #1 O1 6 25 32 0 106.438 -3.250 0.010 -0.025 0.300 O1 P1 #1 C1 32 25 2 0 113.580 -6.547 0.003 -0.013 0.300 C1 P1 #1 O1 2 25 32 0 113.580 -6.547 0.029 -0.142 0.300 O2 P1 #1 O3 32 25 6 0 106.526 -3.162 0.003 -0.007 0.300 O3 P1 #1 O2 6 25 32 0 106.526 -3.162 0.010 -0.025 0.300 O2 P1 #1 C1 32 25 2 0 113.452 -6.675 0.003 -0.015 0.300 C1 P1 #1 O2 2 25 32 0 113.452 -6.675 0.029 -0.145 0.300 O3 P1 #1 C1 6 25 2 0 94.052 -8.840 0.010 -0.069 0.300 C1 P1 #1 O3 2 25 6 0 94.052 -8.840 0.029 -0.191 0.300 P1 O3 #4 C3 25 6 1 0 113.013 -2.568 0.010 -0.034 0.500 C3 O3 #4 P1 1 6 25 0 113.013 -2.568 0.024 -0.046 0.300 C4 N1 #6 H7 3 10 28 0 117.405 -2.872 -0.008 0.008 0.137 H7 N1 #6 C4 28 10 3 0 117.405 -2.872 -0.006 0.003 0.066 C4 N1 #6 H8 3 10 28 0 121.755 1.478 -0.008 -0.004 0.137 H8 N1 #6 C4 28 10 3 0 121.755 1.478 -0.005 -0.001 0.066 H7 N1 #6 H8 28 10 28 0 119.043 3.413 -0.006 -0.004 0.081 H8 N1 #6 H7 28 10 28 0 119.043 3.413 -0.005 -0.003 0.081 P1 C1 #7 C2 25 2 2 0 110.038 -13.792 0.029 -0.498 0.500 C2 C1 #7 P1 2 2 25 0 110.038 -13.792 0.008 -0.085 0.300 P1 C1 #7 H9 25 2 5 0 122.050 -1.950 0.029 -0.049 0.350 H9 C1 #7 P1 5 2 25 0 122.050 -1.950 -0.008 0.002 0.050 C2 C1 #7 H9 2 2 5 0 127.907 6.903 0.008 0.029 0.207 H9 C1 #7 C2 5 2 2 0 127.907 6.903 -0.008 -0.023 0.157 C1 C2 #8 C3 2 2 1 0 113.768 -8.373 0.008 -0.036 0.207 C3 C2 #8 C1 1 2 2 0 113.768 -8.373 0.030 -0.129 0.203 C1 C2 #8 C4 2 2 3 2 124.462 13.165 0.008 0.042 0.155 C4 C2 #8 C1 3 2 2 2 124.462 13.165 0.004 0.016 0.112 C3 C2 #8 C4 1 2 3 2 121.762 5.658 0.030 0.105 0.244 C4 C2 #8 C3 3 2 1 2 121.762 5.658 0.004 0.018 0.292 O3 C3 #9 C2 6 1 2 0 107.386 -1.313 0.024 -0.031 0.387 C2 C3 #9 O3 2 1 6 0 107.386 -1.313 0.030 -0.018 0.183 O3 C3 #9 C5 6 1 1 0 106.084 -2.049 0.024 -0.051 0.417 C5 C3 #9 O3 1 1 6 0 106.084 -2.049 0.022 -0.020 0.173 O3 C3 #9 C6 6 1 1 0 106.954 -1.179 0.024 -0.030 0.417 C6 C3 #9 O3 1 1 6 0 106.954 -1.179 0.022 -0.011 0.173 C2 C3 #9 C5 2 1 1 0 112.429 2.984 0.030 0.045 0.197 C5 C3 #9 C2 1 1 2 0 112.429 2.984 0.022 0.023 0.136 C2 C3 #9 C6 2 1 1 0 112.534 3.089 0.030 0.046 0.197 C6 C3 #9 C2 1 1 2 0 112.534 3.089 0.022 0.023 0.136 C5 C3 #9 C6 1 1 1 0 111.016 1.408 0.022 0.016 0.206 C6 C3 #9 C5 1 1 1 0 111.016 1.408 0.022 0.016 0.206 O4 C4 #10 N1 7 3 10 0 120.954 -6.198 0.002 -0.024 0.771 N1 C4 #10 O4 10 3 7 0 120.954 -6.198 -0.008 0.042 0.353 O4 C4 #10 C2 7 3 2 1 123.389 0.766 0.002 0.003 0.794 C2 C4 #10 O4 2 3 7 1 123.389 0.766 0.004 0.002 0.214 N1 C4 #10 C2 10 3 2 1 115.568 3.847 -0.008 -0.044 0.600 C2 C4 #10 N1 2 3 10 1 115.568 3.847 0.004 0.012 0.298 C3 C5 #11 H1 1 1 5 0 110.955 0.406 0.022 0.005 0.227 H1 C5 #11 C3 5 1 1 0 110.955 0.406 0.004 0.000 0.070 C3 C5 #11 H2 1 1 5 0 110.687 0.138 0.022 0.002 0.227 H2 C5 #11 C3 5 1 1 0 110.687 0.138 0.003 0.000 0.070 C3 C5 #11 H3 1 1 5 0 112.321 1.772 0.022 0.022 0.227 H3 C5 #11 C3 5 1 1 0 112.321 1.772 0.002 0.000 0.070 H1 C5 #11 H2 5 1 5 0 106.243 -2.593 0.004 -0.003 0.115 H2 C5 #11 H1 5 1 5 0 106.243 -2.593 0.003 -0.003 0.115 H1 C5 #11 H3 5 1 5 0 108.336 -0.500 0.004 -0.001 0.115 H3 C5 #11 H1 5 1 5 0 108.336 -0.500 0.002 0.000 0.115 H2 C5 #11 H3 5 1 5 0 108.060 -0.776 0.003 -0.001 0.115 H3 C5 #11 H2 5 1 5 0 108.060 -0.776 0.002 0.000 0.115 C3 C6 #12 H4 1 1 5 0 110.650 0.101 0.022 0.001 0.227 H4 C6 #12 C3 5 1 1 0 110.650 0.101 0.003 0.000 0.070 C3 C6 #12 H5 1 1 5 0 112.292 1.743 0.022 0.022 0.227 H5 C6 #12 C3 5 1 1 0 112.292 1.743 0.001 0.000 0.070 C3 C6 #12 H6 1 1 5 0 111.062 0.513 0.022 0.006 0.227 H6 C6 #12 C3 5 1 1 0 111.062 0.513 0.003 0.000 0.070 H4 C6 #12 H5 5 1 5 0 108.115 -0.721 0.003 -0.001 0.115 H5 C6 #12 H4 5 1 5 0 108.115 -0.721 0.001 0.000 0.115 H4 C6 #12 H6 5 1 5 0 106.213 -2.623 0.003 -0.003 0.115 H6 C6 #12 H4 5 1 5 0 106.213 -2.623 0.003 -0.003 0.115 H5 C6 #12 H6 5 1 5 0 108.267 -0.569 0.001 0.000 0.115 H6 C6 #12 H5 5 1 5 0 108.267 -0.569 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.2986 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 H7 H8 #20 3 10 28 28 -13.068 -0.071 -0.019 C4 N1 H8 H7 #19 3 10 28 28 13.654 -0.078 -0.019 H7 N1 H8 C4 #10 28 10 28 3 -13.273 -0.073 -0.019 P1 C1 C2 H9 #21 25 2 2 5 0.629 0.000 0.020 P1 C1 H9 C2 #8 25 2 5 2 -0.697 0.000 0.020 C2 C1 H9 P1 #1 2 2 5 25 0.749 0.000 0.020 C1 C2 C3 C4 #10 2 2 1 3 0.776 0.000 0.026 C1 C2 C4 C3 #9 2 2 3 1 -0.861 0.000 0.026 C3 C2 C4 C1 #7 1 2 3 2 0.835 0.000 0.026 O4 C4 N1 C2 #8 7 3 10 2 -2.989 0.023 0.116 O4 C4 C2 N1 #6 7 3 2 10 3.070 0.024 0.116 N1 C4 C2 O4 #5 10 3 2 7 -2.841 0.021 0.116 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1532 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O3 #4 C3 #9 C2 25 6 1 2 5 -14.054 0.336 0.000 -0.200 0.400 P1 O3 #4 C3 #9 C5 25 6 1 1 0 -134.476 0.173 0.000 0.000 0.200 P1 O3 #4 C3 #9 C6 25 6 1 1 0 106.962 0.178 0.000 0.000 0.200 P1 C1 #7 C2 #8 C3 25 2 2 1 5 -1.377 0.007 0.000 12.000 0.000 P1 C1 #7 C2 #8 C4 25 2 2 3 0 179.564 0.001 0.000 12.000 0.000 O1 P1 #1 O3 #4 C3 32 25 6 1 0 -104.068 1.828 1.205 0.914 0.612 O1 P1 #1 C1 #7 C2 32 25 2 2 0 103.875 0.000 0.000 0.000 0.000 O1 P1 #1 C1 #7 H9 32 25 2 5 0 -75.383 0.000 0.000 0.000 0.000 O2 P1 #1 O3 #4 C3 32 25 6 1 0 127.898 1.388 1.205 0.914 0.612 O2 P1 #1 C1 #7 C2 32 25 2 2 0 -116.002 0.000 0.000 0.000 0.000 O2 P1 #1 C1 #7 H9 32 25 2 5 0 64.741 0.000 0.000 0.000 0.000 O3 P1 #1 C1 #7 C2 6 25 2 2 0 -6.029 0.000 0.000 0.000 0.000 O3 P1 #1 C1 #7 H9 6 25 2 5 0 174.714 0.000 0.000 0.000 0.000 O3 C3 #9 C2 #8 C1 6 1 2 2 5 9.529 -0.610 0.000 0.000 -0.650 O3 C3 #9 C2 #8 C4 6 1 2 3 2 -171.384 0.000 0.000 0.000 0.000 O3 C3 #9 C5 #11 H1 6 1 1 5 0 62.508 0.367 -0.654 1.072 0.279 O3 C3 #9 C5 #11 H2 6 1 1 5 0 -55.188 0.213 -0.654 1.072 0.279 O3 C3 #9 C5 #11 H3 6 1 1 5 0 -176.068 0.007 -0.654 1.072 0.279 O3 C3 #9 C6 #12 H4 6 1 1 5 0 54.722 0.204 -0.654 1.072 0.279 O3 C3 #9 C6 #12 H5 6 1 1 5 0 175.627 0.009 -0.654 1.072 0.279 O3 C3 #9 C6 #12 H6 6 1 1 5 0 -62.980 0.377 -0.654 1.072 0.279 O4 C4 #10 N1 #6 H7 7 3 10 28 0 3.265 0.999 1.435 4.975 -0.454 O4 C4 #10 N1 #6 H8 7 3 10 28 0 167.844 0.192 1.435 4.975 -0.454 O4 C4 #10 C2 #8 C1 7 3 2 2 1 156.438 0.331 0.362 1.978 0.000 O4 C4 #10 C2 #8 C3 7 3 2 1 1 -22.549 -0.307 -0.401 2.028 -0.318 N1 C4 #10 C2 #8 C1 10 3 2 2 1 -26.966 0.635 0.095 1.583 0.380 N1 C4 #10 C2 #8 C3 10 3 2 1 1 154.047 0.179 -0.084 2.214 -0.610 C1 P1 #1 O3 #4 C3 2 25 6 1 5 11.973 0.209 0.000 0.000 0.231 C1 C2 #8 C3 #9 C5 2 2 1 1 0 125.844 -0.538 -0.494 0.274 -0.630 C1 C2 #8 C3 #9 C6 2 2 1 1 0 -107.906 -0.492 -0.494 0.274 -0.630 C2 C3 #9 C5 #11 H1 2 1 1 5 0 -54.585 -0.017 0.321 -0.411 0.144 C2 C3 #9 C5 #11 H2 2 1 1 5 0 -172.281 0.000 0.321 -0.411 0.144 C2 C3 #9 C5 #11 H3 2 1 1 5 0 66.839 -0.119 0.321 -0.411 0.144 C2 C3 #9 C6 #12 H4 2 1 1 5 0 172.412 0.000 0.321 -0.411 0.144 C2 C3 #9 C6 #12 H5 2 1 1 5 0 -66.683 -0.118 0.321 -0.411 0.144 C2 C3 #9 C6 #12 H6 2 1 1 5 0 54.710 -0.018 0.321 -0.411 0.144 C2 C4 #10 N1 #6 H7 2 3 10 28 2 -173.421 0.096 -0.287 7.142 0.120 C2 C4 #10 N1 #6 H8 2 3 10 28 2 -8.842 -0.003 -0.287 7.142 0.120 C3 C2 #8 C1 #7 H9 1 2 2 5 0 177.825 0.017 0.000 12.000 0.000 C4 C2 #8 C1 #7 H9 3 2 2 5 0 -1.233 0.006 0.000 12.000 0.000 C4 C2 #8 C3 #9 C5 3 2 1 1 2 -55.069 0.000 0.000 0.000 0.000 C4 C2 #8 C3 #9 C6 3 2 1 1 2 71.181 0.000 0.000 0.000 0.000 C5 C3 #9 C6 #12 H4 1 1 1 5 0 -60.581 -0.001 0.639 -0.630 0.264 C5 C3 #9 C6 #12 H5 1 1 1 5 0 60.325 0.002 0.639 -0.630 0.264 C5 C3 #9 C6 #12 H6 1 1 1 5 0 -178.283 0.000 0.639 -0.630 0.264 C6 C3 #9 C5 #11 H1 1 1 1 5 0 178.350 0.000 0.639 -0.630 0.264 C6 C3 #9 C5 #11 H2 1 1 1 5 0 60.654 -0.003 0.639 -0.630 0.264 C6 C3 #9 C5 #11 H3 1 1 1 5 0 -60.226 0.004 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 5.5318 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -116.191 7.213 23.658 -16.445 -126.434 3.030 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #6 P1 #1 4.586 -0.069 0.012 -0.081 -75.530 3.816 0.136 C1 #7 O4 #5 3.574 -0.030 0.191 -0.221 11.633 3.916 0.061 C1 #7 N1 #6 2.873 2.100 3.357 -1.257 20.243 4.055 0.068 C2 #8 O1 #2 3.519 -0.001 0.274 -0.275 8.206 3.955 0.064 C2 #8 O2 #3 3.615 -0.033 0.198 -0.231 7.992 3.955 0.064 C3 #9 O1 #2 3.425 -0.021 0.248 -0.269 -28.474 3.795 0.069 C3 #9 O2 #3 3.629 -0.063 0.122 -0.185 -26.894 3.795 0.069 C3 #9 O4 #5 2.988 0.418 0.997 -0.579 -19.545 3.747 0.067 C3 #9 N1 #6 3.763 -0.066 0.115 -0.181 -21.855 3.914 0.070 C4 #10 P1 #1 4.002 -0.124 0.084 -0.208 49.881 3.869 0.130 C4 #10 O3 #4 3.776 -0.067 0.073 -0.140 -22.090 3.799 0.067 C5 #11 P1 #1 3.720 -0.126 0.198 -0.324 0.000 3.842 0.131 C5 #11 O2 #3 4.350 -0.045 0.012 -0.056 0.000 3.795 0.069 C5 #11 O4 #5 3.250 0.048 0.384 -0.336 0.000 3.747 0.067 C5 #11 N1 #6 4.181 -0.061 0.030 -0.091 0.000 3.914 0.070 C5 #11 C1 #7 3.534 0.049 0.385 -0.336 0.000 4.075 0.067 C5 #11 C4 #10 3.128 0.501 1.128 -0.627 0.000 3.961 0.068 C6 #12 P1 #1 3.480 -0.048 0.452 -0.500 0.000 3.842 0.131 C6 #12 O1 #2 3.733 -0.069 0.085 -0.154 0.000 3.795 0.069 C6 #12 O4 #5 3.203 0.087 0.456 -0.369 0.000 3.747 0.067 C6 #12 C1 #7 3.396 0.175 0.610 -0.435 0.000 4.075 0.067 C6 #12 C4 #10 3.268 0.224 0.697 -0.473 0.000 3.961 0.068 H1 #13 P1 #1 3.731 -0.051 0.022 -0.072 0.000 3.449 0.061 H1 #13 O3 #4 2.655 0.216 0.521 -0.304 0.000 3.325 0.035 H1 #13 C1 #7 3.527 -0.018 0.061 -0.079 0.000 3.793 0.025 H1 #13 C2 #8 2.755 0.572 0.960 -0.389 0.000 3.793 0.025 H1 #13 C4 #10 3.351 -0.017 0.076 -0.093 0.000 3.633 0.027 H1 #13 C6 #12 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H2 #14 O3 #4 2.592 0.319 0.674 -0.355 0.000 3.325 0.035 H2 #14 C2 #8 3.474 -0.013 0.074 -0.087 0.000 3.793 0.025 H2 #14 C6 #12 2.782 0.288 0.586 -0.298 0.000 3.599 0.028 H3 #15 O3 #4 3.353 -0.035 0.032 -0.067 0.000 3.325 0.035 H3 #15 O4 #5 2.687 0.138 0.402 -0.264 0.000 3.280 0.036 H3 #15 C2 #8 2.869 0.342 0.642 -0.300 0.000 3.793 0.025 H3 #15 C4 #10 2.935 0.137 0.357 -0.219 0.000 3.633 0.027 H3 #15 C6 #12 2.802 0.259 0.543 -0.285 0.000 3.599 0.028 H4 #16 P1 #1 3.937 -0.040 0.011 -0.051 0.000 3.449 0.061 H4 #16 O3 #4 2.604 0.296 0.641 -0.344 0.000 3.325 0.035 H4 #16 C2 #8 3.475 -0.013 0.074 -0.087 0.000 3.793 0.025 H4 #16 C5 #11 2.780 0.290 0.589 -0.299 0.000 3.599 0.028 H4 #16 H2 #14 2.590 0.012 0.117 -0.105 0.000 2.970 0.022 H5 #17 O3 #4 3.363 -0.035 0.031 -0.066 0.000 3.325 0.035 H5 #17 O4 #5 2.626 0.213 0.519 -0.306 0.000 3.280 0.036 H5 #17 C1 #7 3.964 -0.023 0.014 -0.037 0.000 3.793 0.025 H5 #17 C2 #8 2.869 0.342 0.642 -0.300 0.000 3.793 0.025 H5 #17 C4 #10 3.089 0.042 0.200 -0.158 0.000 3.633 0.027 H5 #17 C5 #11 2.802 0.258 0.543 -0.284 0.000 3.599 0.028 H5 #17 H3 #15 2.638 0.001 0.094 -0.093 0.000 2.970 0.022 H6 #18 P1 #1 3.311 -0.057 0.102 -0.158 0.000 3.449 0.061 H6 #18 O1 #2 3.157 -0.027 0.078 -0.105 0.000 3.368 0.034 H6 #18 O3 #4 2.676 0.188 0.477 -0.289 0.000 3.325 0.035 H6 #18 C1 #7 3.289 0.018 0.143 -0.124 0.000 3.793 0.025 H6 #18 C2 #8 2.759 0.561 0.946 -0.385 0.000 3.793 0.025 H6 #18 C4 #10 3.575 -0.027 0.034 -0.061 0.000 3.633 0.027 H6 #18 C5 #11 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H7 #19 O4 #5 2.461 -0.019 0.017 -0.036 -20.920 2.443 0.019 H7 #19 C2 #8 3.315 -0.031 0.044 -0.074 -3.391 3.403 0.031 H8 #20 C1 #7 2.607 0.366 0.718 -0.352 -13.734 3.403 0.031 H8 #20 C2 #8 2.577 0.429 0.809 -0.379 -4.343 3.403 0.031 H9 #21 O1 #2 3.285 -0.034 0.047 -0.081 -10.641 3.368 0.034 H9 #21 O2 #3 3.215 -0.031 0.062 -0.093 -10.868 3.368 0.034 H9 #21 O3 #4 3.537 -0.031 0.016 -0.047 -5.740 3.325 0.035 H9 #21 N1 #6 2.760 0.295 0.606 -0.311 -14.179 3.563 0.030 H9 #21 C3 #9 3.435 -0.025 0.051 -0.076 4.484 3.599 0.028 H9 #21 C4 #10 2.858 0.215 0.476 -0.260 7.908 3.633 0.027 H9 #21 H8 #20 2.260 0.102 0.269 -0.167 7.979 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM 2-(P-AMINOPHENYLSULFONAMIDO)-5-ETHYL-1,3,4-THIADIAZO 981051418 New Structure Name/Conformational Index: KEMFAJ RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI S2 #2 SO2N O3 #3 O2S O4 #4 O2S N1 #5 N5B N2 #6 N5B N3 #7 NM N4 #8 NC=C C1 #9 C5A C2 #10 C5A C3 #11 CB C4 #12 CB C5 #13 CB C6 #14 CB C7 #15 CB C8 #16 CB C9 #17 CR C10 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H9 #23 HNCC H10 #24 HNCC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC H15 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 S2 #2 18 O3 #3 32 O4 #4 32 N1 #5 66 N2 #6 66 N3 #7 62 N4 #8 40 C1 #9 63 C2 #10 63 C3 #11 37 C4 #12 37 C5 #13 37 C6 #14 37 C7 #15 37 C8 #16 37 C9 #17 1 C10 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H9 #23 28 H10 #24 28 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 H15 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O3 #3 0.000 O4 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 -1.000 N4 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 S2 #2 0.849 O3 #3 -0.650 O4 #4 -0.650 N1 #5 -0.338 N2 #6 -0.338 N3 #7 -0.235 N4 #8 -0.900 C1 #9 0.198 C2 #10 0.073 C3 #11 -0.009 C4 #12 -0.150 C5 #13 -0.150 C6 #14 0.100 C7 #15 -0.150 C8 #16 -0.150 C9 #17 0.180 C10 #18 0.000 H1 #19 0.150 H2 #20 0.150 H3 #21 0.150 H4 #22 0.150 H9 #23 0.400 H10 #24 0.400 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 45.98427 Bond Stretching 2.76977 Angle Bending 11.43914 Out-of-Plane Bending 0.89797 Stretch-Bend -0.34621 Bond Torsion Rotatable Bonds 7.07782 Ring Bonds 0.70565 Total Torsion 7.78347 Nonbonded vdW Repulsion 49.55666 vdW Attraction -29.16848 Net vdW 20.38817 Electrostatic 3.05197 RMS gradient = 4.02E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #9 44 63 0 1.716 1.717 -0.001 0.001 3.589 S1 #1 C2 #10 44 63 0 1.723 1.717 0.006 0.010 3.589 S2 #2 O3 #3 18 32 0 1.465 1.450 0.015 0.171 10.748 S2 #2 O4 #4 18 32 0 1.466 1.450 0.016 0.192 10.748 S2 #2 N3 #7 18 62 0 1.600 1.570 0.030 0.338 5.510 S2 #2 C3 #11 18 37 0 1.817 1.770 0.047 0.481 3.281 N1 #5 N2 #6 66 66 0 1.382 1.368 0.014 0.050 3.874 N1 #5 C1 #9 66 63 0 1.316 1.313 0.003 0.005 8.326 N2 #6 C2 #10 66 63 0 1.319 1.313 0.006 0.024 8.326 N3 #7 C2 #10 62 63 0 1.352 1.341 0.011 0.055 6.947 N4 #8 C6 #14 40 37 0 1.405 1.398 0.007 0.021 6.168 N4 #8 H9 #23 40 28 0 1.014 1.018 -0.004 0.006 6.576 N4 #8 H10 #24 40 28 0 1.014 1.018 -0.004 0.008 6.576 C1 #9 C9 #17 63 1 0 1.490 1.471 0.019 0.110 4.481 C3 #11 C4 #12 37 37 0 1.394 1.374 0.020 0.154 5.573 C3 #11 C8 #16 37 37 0 1.395 1.374 0.021 0.166 5.573 C4 #12 C5 #13 37 37 0 1.397 1.374 0.023 0.204 5.573 C4 #12 H1 #19 37 5 0 1.087 1.084 0.003 0.002 5.306 C5 #13 C6 #14 37 37 0 1.400 1.374 0.026 0.250 5.573 C5 #13 H2 #20 37 5 0 1.085 1.084 0.001 0.001 5.306 C6 #14 C7 #15 37 37 0 1.400 1.374 0.026 0.253 5.573 C7 #15 C8 #16 37 37 0 1.397 1.374 0.023 0.207 5.573 C7 #15 H3 #21 37 5 0 1.085 1.084 0.001 0.001 5.306 C8 #16 H4 #22 37 5 0 1.086 1.084 0.002 0.001 5.306 C9 #17 C10 #18 1 1 0 1.521 1.508 0.013 0.048 4.258 C9 #17 H11 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #17 H12 #26 1 5 0 1.097 1.093 0.004 0.004 4.766 C10 #18 H13 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #18 H14 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #18 H15 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.7698 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 63 44 63 0 87.534 88.495 -0.961 0.040 1.962 O3 S2 #2 O4 32 18 32 0 112.902 120.924 -8.022 2.338 1.569 O3 S2 #2 N3 32 18 62 0 116.962 121.426 -4.464 0.597 1.326 O3 S2 #2 C3 32 18 37 0 102.602 105.280 -2.678 0.240 1.497 O4 S2 #2 N3 32 18 62 0 113.110 121.426 -8.316 2.127 1.326 O4 S2 #2 C3 32 18 37 0 101.641 105.280 -3.639 0.446 1.497 N3 S2 #2 C3 62 18 37 0 107.655 110.665 -3.010 0.239 1.178 N2 N1 #5 C1 66 66 63 0 111.832 106.735 5.097 0.772 1.406 N1 N2 #6 C2 66 66 63 0 112.613 106.735 5.878 1.021 1.406 S2 N3 #7 C2 18 62 63 0 111.898 106.284 5.614 0.947 1.427 C6 N4 #8 H9 37 40 28 0 112.432 110.288 2.144 0.066 0.662 C6 N4 #8 H10 37 40 28 0 112.574 110.288 2.286 0.075 0.662 H9 N4 #8 H10 28 40 28 0 112.773 109.160 3.613 0.156 0.560 S1 C1 #9 N1 44 63 66 0 114.371 114.516 -0.145 0.000 0.854 S1 C1 #9 C9 44 63 1 0 121.118 122.101 -0.983 0.019 0.902 N1 C1 #9 C9 66 63 1 0 124.509 127.610 -3.101 0.186 0.865 S1 C2 #10 N2 44 63 66 0 113.430 114.516 -1.086 0.022 0.854 S1 C2 #10 N3 44 63 62 0 120.137 122.899 -2.762 0.169 0.991 N2 C2 #10 N3 66 63 62 0 126.112 128.662 -2.550 0.142 0.976 S2 C3 #11 C4 18 37 37 0 119.635 113.991 5.644 0.690 1.029 S2 C3 #11 C8 18 37 37 0 119.600 113.991 5.609 0.682 1.029 C4 C3 #11 C8 37 37 37 0 120.739 119.977 0.762 0.008 0.669 C3 C4 #12 C5 37 37 37 0 119.378 119.977 -0.599 0.005 0.669 C3 C4 #12 H1 37 37 5 0 119.947 120.571 -0.624 0.005 0.563 C5 C4 #12 H1 37 37 5 0 120.653 120.571 0.082 0.000 0.563 C4 C5 #13 C6 37 37 37 0 120.673 119.977 0.696 0.007 0.669 C4 C5 #13 H2 37 37 5 0 118.644 120.571 -1.927 0.046 0.563 C6 C5 #13 H2 37 37 5 0 120.683 120.571 0.112 0.000 0.563 N4 C6 #14 C5 40 37 37 0 120.180 121.633 -1.453 0.049 1.045 N4 C6 #14 C7 40 37 37 0 120.117 121.633 -1.516 0.053 1.045 C5 C6 #14 C7 37 37 37 0 118.960 119.977 -1.017 0.015 0.669 C6 C7 #15 C8 37 37 37 0 120.667 119.977 0.690 0.007 0.669 C6 C7 #15 H3 37 37 5 0 120.508 120.571 -0.063 0.000 0.563 C8 C7 #15 H3 37 37 5 0 118.824 120.571 -1.747 0.038 0.563 C3 C8 #16 C7 37 37 37 0 119.367 119.977 -0.610 0.005 0.669 C3 C8 #16 H4 37 37 5 0 120.111 120.571 -0.460 0.003 0.563 C7 C8 #16 H4 37 37 5 0 120.521 120.571 -0.050 0.000 0.563 C1 C9 #17 C10 63 1 1 0 111.505 110.058 1.447 0.046 1.006 C1 C9 #17 H11 63 1 5 0 110.958 110.467 0.491 0.003 0.621 C1 C9 #17 H12 63 1 5 0 108.944 110.467 -1.523 0.032 0.621 C10 C9 #17 H11 1 1 5 0 109.599 110.549 -0.950 0.013 0.636 C10 C9 #17 H12 1 1 5 0 109.135 110.549 -1.414 0.028 0.636 H11 C9 #17 H12 5 1 5 0 106.556 108.836 -2.280 0.060 0.516 C9 C10 #18 H13 1 1 5 0 111.210 110.549 0.661 0.006 0.636 C9 C10 #18 H14 1 1 5 0 110.262 110.549 -0.287 0.001 0.636 C9 C10 #18 H15 1 1 5 0 111.291 110.549 0.742 0.008 0.636 H13 C10 #18 H14 5 1 5 0 108.076 108.836 -0.760 0.007 0.516 H13 C10 #18 H15 5 1 5 0 107.823 108.836 -1.013 0.012 0.516 H14 C10 #18 H15 5 1 5 0 108.051 108.836 -0.785 0.007 0.516 TOTAL ANGLE STRAIN ENERGY = 11.4391 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 63 44 63 0 87.534 -0.961 -0.001 0.002 0.591 C2 S1 #1 C1 63 44 63 0 87.534 -0.961 0.006 -0.009 0.591 O3 S2 #2 O4 32 18 32 0 112.902 -8.022 0.015 -0.123 0.404 O4 S2 #2 O3 32 18 32 0 112.902 -8.022 0.016 -0.130 0.404 O3 S2 #2 N3 32 18 62 0 116.962 -4.464 0.015 -0.051 0.300 N3 S2 #2 O3 62 18 32 0 116.962 -4.464 0.030 -0.101 0.300 O3 S2 #2 C3 32 18 37 0 102.602 -2.678 0.015 -0.030 0.300 C3 S2 #2 O3 37 18 32 0 102.602 -2.678 0.047 -0.095 0.300 O4 S2 #2 N3 32 18 62 0 113.110 -8.316 0.016 -0.100 0.300 N3 S2 #2 O4 62 18 32 0 113.110 -8.316 0.030 -0.189 0.300 O4 S2 #2 C3 32 18 37 0 101.641 -3.639 0.016 -0.044 0.300 C3 S2 #2 O4 37 18 32 0 101.641 -3.639 0.047 -0.130 0.300 N3 S2 #2 C3 62 18 37 0 107.655 -3.010 0.030 -0.068 0.300 C3 S2 #2 N3 37 18 62 0 107.655 -3.010 0.047 -0.107 0.300 N2 N1 #5 C1 66 66 63 0 111.832 5.097 0.014 0.013 0.077 C1 N1 #5 N2 63 66 66 0 111.832 5.097 0.003 0.008 0.234 N1 N2 #6 C2 66 66 63 0 112.613 5.878 0.014 0.015 0.077 C2 N2 #6 N1 63 66 66 0 112.613 5.878 0.006 0.022 0.234 S2 N3 #7 C2 18 62 63 0 111.898 5.614 0.030 0.212 0.500 C2 N3 #7 S2 63 62 18 0 111.898 5.614 0.011 0.045 0.300 C6 N4 #8 H9 37 40 28 0 112.432 2.144 0.007 0.016 0.423 H9 N4 #8 C6 28 40 37 0 112.432 2.144 -0.004 -0.004 0.186 C6 N4 #8 H10 37 40 28 0 112.574 2.286 0.007 0.017 0.423 H10 N4 #8 C6 28 40 37 0 112.574 2.286 -0.004 -0.004 0.186 H9 N4 #8 H10 28 40 28 0 112.773 3.613 -0.004 -0.003 0.094 H10 N4 #8 H9 28 40 28 0 112.773 3.613 -0.004 -0.003 0.094 S1 C1 #9 N1 44 63 66 0 114.371 -0.145 -0.001 0.000 0.542 N1 C1 #9 S1 66 63 44 0 114.371 -0.145 0.003 0.000 0.365 S1 C1 #9 C9 44 63 1 0 121.118 -0.983 -0.001 0.002 0.500 C9 C1 #9 S1 1 63 44 0 121.118 -0.983 0.019 -0.014 0.300 N1 C1 #9 C9 66 63 1 0 124.509 -3.101 0.003 -0.006 0.300 C9 C1 #9 N1 1 63 66 0 124.509 -3.101 0.019 -0.044 0.300 S1 C2 #10 N2 44 63 66 0 113.430 -1.086 0.006 -0.009 0.542 N2 C2 #10 S1 66 63 44 0 113.430 -1.086 0.006 -0.006 0.365 S1 C2 #10 N3 44 63 62 0 120.137 -2.762 0.006 -0.021 0.500 N3 C2 #10 S1 62 63 44 0 120.137 -2.762 0.011 -0.022 0.300 N2 C2 #10 N3 66 63 62 0 126.112 -2.550 0.006 -0.012 0.300 N3 C2 #10 N2 62 63 66 0 126.112 -2.550 0.011 -0.020 0.300 S2 C3 #11 C4 18 37 37 0 119.635 5.644 0.047 0.335 0.500 C4 C3 #11 S2 37 37 18 0 119.635 5.644 0.020 0.085 0.300 S2 C3 #11 C8 18 37 37 0 119.600 5.609 0.047 0.333 0.500 C8 C3 #11 S2 37 37 18 0 119.600 5.609 0.021 0.088 0.300 C4 C3 #11 C8 37 37 37 0 120.739 0.762 0.020 -0.016 -0.411 C8 C3 #11 C4 37 37 37 0 120.739 0.762 0.021 -0.016 -0.411 C3 C4 #12 C5 37 37 37 0 119.378 -0.599 0.020 0.012 -0.411 C5 C4 #12 C3 37 37 37 0 119.378 -0.599 0.023 0.014 -0.411 C3 C4 #12 H1 37 37 5 0 119.947 -0.624 0.020 -0.008 0.250 H1 C4 #12 C3 5 37 37 0 119.947 -0.624 0.003 -0.001 0.279 C5 C4 #12 H1 37 37 5 0 120.653 0.082 0.023 0.001 0.250 H1 C4 #12 C5 5 37 37 0 120.653 0.082 0.003 0.000 0.279 C4 C5 #13 C6 37 37 37 0 120.673 0.696 0.023 -0.017 -0.411 C6 C5 #13 C4 37 37 37 0 120.673 0.696 0.026 -0.018 -0.411 C4 C5 #13 H2 37 37 5 0 118.644 -1.927 0.023 -0.028 0.250 H2 C5 #13 C4 5 37 37 0 118.644 -1.927 0.001 -0.002 0.279 C6 C5 #13 H2 37 37 5 0 120.683 0.112 0.026 0.002 0.250 H2 C5 #13 C6 5 37 37 0 120.683 0.112 0.001 0.000 0.279 N4 C6 #14 C5 40 37 37 0 120.180 -1.453 0.007 -0.023 0.901 C5 C6 #14 N4 37 37 40 0 120.180 -1.453 0.026 -0.040 0.429 N4 C6 #14 C7 40 37 37 0 120.117 -1.516 0.007 -0.024 0.901 C7 C6 #14 N4 37 37 40 0 120.117 -1.516 0.026 -0.042 0.429 C5 C6 #14 C7 37 37 37 0 118.960 -1.017 0.026 0.027 -0.411 C7 C6 #14 C5 37 37 37 0 118.960 -1.017 0.026 0.027 -0.411 C6 C7 #15 C8 37 37 37 0 120.667 0.690 0.026 -0.018 -0.411 C8 C7 #15 C6 37 37 37 0 120.667 0.690 0.023 -0.017 -0.411 C6 C7 #15 H3 37 37 5 0 120.508 -0.063 0.026 -0.001 0.250 H3 C7 #15 C6 5 37 37 0 120.508 -0.063 0.001 0.000 0.279 C8 C7 #15 H3 37 37 5 0 118.824 -1.747 0.023 -0.025 0.250 H3 C7 #15 C8 5 37 37 0 118.824 -1.747 0.001 -0.002 0.279 C3 C8 #16 C7 37 37 37 0 119.367 -0.610 0.021 0.013 -0.411 C7 C8 #16 C3 37 37 37 0 119.367 -0.610 0.023 0.015 -0.411 C3 C8 #16 H4 37 37 5 0 120.111 -0.460 0.021 -0.006 0.250 H4 C8 #16 C3 5 37 37 0 120.111 -0.460 0.002 -0.001 0.279 C7 C8 #16 H4 37 37 5 0 120.521 -0.050 0.023 -0.001 0.250 H4 C8 #16 C7 5 37 37 0 120.521 -0.050 0.002 0.000 0.279 C1 C9 #17 C10 63 1 1 0 111.505 1.447 0.019 0.021 0.300 C10 C9 #17 C1 1 1 63 0 111.505 1.447 0.013 0.014 0.300 C1 C9 #17 H11 63 1 5 0 110.958 0.491 0.019 0.007 0.300 H11 C9 #17 C1 5 1 63 0 110.958 0.491 0.003 0.000 0.100 C1 C9 #17 H12 63 1 5 0 108.944 -1.523 0.019 -0.022 0.300 H12 C9 #17 C1 5 1 63 0 108.944 -1.523 0.004 -0.001 0.100 C10 C9 #17 H11 1 1 5 0 109.599 -0.950 0.013 -0.007 0.227 H11 C9 #17 C10 5 1 1 0 109.599 -0.950 0.003 -0.001 0.070 C10 C9 #17 H12 1 1 5 0 109.135 -1.414 0.013 -0.010 0.227 H12 C9 #17 C10 5 1 1 0 109.135 -1.414 0.004 -0.001 0.070 H11 C9 #17 H12 5 1 5 0 106.556 -2.280 0.003 -0.002 0.115 H12 C9 #17 H11 5 1 5 0 106.556 -2.280 0.004 -0.002 0.115 C9 C10 #18 H13 1 1 5 0 111.210 0.661 0.013 0.005 0.227 H13 C10 #18 C9 5 1 1 0 111.210 0.661 0.002 0.000 0.070 C9 C10 #18 H14 1 1 5 0 110.262 -0.287 0.013 -0.002 0.227 H14 C10 #18 C9 5 1 1 0 110.262 -0.287 0.002 0.000 0.070 C9 C10 #18 H15 1 1 5 0 111.291 0.742 0.013 0.005 0.227 H15 C10 #18 C9 5 1 1 0 111.291 0.742 0.002 0.000 0.070 H13 C10 #18 H14 5 1 5 0 108.076 -0.760 0.002 -0.001 0.115 H14 C10 #18 H13 5 1 5 0 108.076 -0.760 0.002 0.000 0.115 H13 C10 #18 H15 5 1 5 0 107.823 -1.013 0.002 -0.001 0.115 H15 C10 #18 H13 5 1 5 0 107.823 -1.013 0.002 -0.001 0.115 H14 C10 #18 H15 5 1 5 0 108.051 -0.785 0.002 0.000 0.115 H15 C10 #18 H14 5 1 5 0 108.051 -0.785 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3462 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C6 N4 H9 H10 #24 37 40 28 28 46.114 0.186 0.004 C6 N4 H10 H9 #23 37 40 28 28 -46.175 0.187 0.004 H9 N4 H10 C6 #14 28 40 28 37 46.262 0.188 0.004 S1 C1 N1 C9 #17 44 63 66 1 0.475 0.000 0.050 S1 C1 C9 N1 #5 44 63 1 66 -0.505 0.000 0.050 N1 C1 C9 S1 #1 66 63 1 44 0.525 0.000 0.050 S1 C2 N2 N3 #7 44 63 66 62 -5.289 0.031 0.050 S1 C2 N3 N2 #6 44 63 62 66 5.612 0.035 0.050 N2 C2 N3 S1 #1 66 63 62 44 -6.010 0.040 0.050 S2 C3 C4 C8 #16 18 37 37 37 1.614 0.002 0.035 S2 C3 C8 C4 #12 18 37 37 37 -1.614 0.002 0.035 C4 C3 C8 S2 #2 37 37 37 18 1.632 0.002 0.035 C3 C4 C5 H1 #19 37 37 37 5 1.454 0.001 0.015 C3 C4 H1 C5 #13 37 37 5 37 -1.462 0.001 0.015 C5 C4 H1 C3 #11 37 37 5 37 1.473 0.001 0.015 C4 C5 C6 H2 #20 37 37 37 5 -0.211 0.000 0.015 C4 C5 H2 C6 #14 37 37 5 37 0.206 0.000 0.015 C6 C5 H2 C4 #12 37 37 5 37 -0.211 0.000 0.015 N4 C6 C5 C7 #15 40 37 37 37 8.618 0.075 0.046 N4 C6 C7 C5 #13 40 37 37 37 -8.612 0.075 0.046 C5 C6 C7 N4 #8 37 37 37 40 8.513 0.073 0.046 C6 C7 C8 H3 #21 37 37 37 5 -0.422 0.000 0.015 C6 C7 H3 C8 #16 37 37 5 37 0.422 0.000 0.015 C8 C7 H3 C6 #14 37 37 5 37 -0.415 0.000 0.015 C3 C8 C7 H4 #22 37 37 37 5 -0.342 0.000 0.015 C3 C8 H4 C7 #15 37 37 5 37 0.344 0.000 0.015 C7 C8 H4 C3 #11 37 37 5 37 -0.346 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.8980 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #9 N1 #5 N2 44 63 66 66 0 1.327 0.004 0.000 7.000 0.000 S1 C1 #9 C9 #17 C10 44 63 1 1 0 -94.637 0.000 0.000 0.000 0.000 S1 C1 #9 C9 #17 H11 44 63 1 5 0 27.842 0.000 0.000 0.000 0.000 S1 C1 #9 C9 #17 H12 44 63 1 5 0 144.849 0.000 0.000 0.000 0.000 S1 C2 #10 N2 #6 N1 44 63 66 66 0 -4.656 0.046 0.000 7.000 0.000 S1 C2 #10 N3 #7 S2 44 63 62 18 0 96.013 3.560 0.000 3.600 0.000 S2 N3 #7 C2 #10 N2 18 62 63 66 0 -90.940 3.599 0.000 3.600 0.000 S2 C3 #11 C4 #12 C5 18 37 37 37 0 -178.084 0.008 0.000 7.000 0.000 S2 C3 #11 C4 #12 H1 18 37 37 5 0 3.594 0.028 0.000 7.000 0.000 S2 C3 #11 C8 #16 C7 18 37 37 37 0 177.818 0.010 0.000 7.000 0.000 S2 C3 #11 C8 #16 H4 18 37 37 5 0 -2.577 0.014 0.000 7.000 0.000 O3 S2 #2 N3 #7 C2 32 18 62 63 0 -40.597 0.118 0.000 0.000 0.500 O3 S2 #2 C3 #11 C4 32 18 37 37 0 33.247 -0.702 -0.173 -0.965 -0.610 O3 S2 #2 C3 #11 C8 32 18 37 37 0 -144.896 -0.720 -0.173 -0.965 -0.610 O4 S2 #2 N3 #7 C2 32 18 62 63 0 -174.367 0.011 0.000 0.000 0.500 O4 S2 #2 C3 #11 C4 32 18 37 37 0 150.196 -0.552 -0.173 -0.965 -0.610 O4 S2 #2 C3 #11 C8 32 18 37 37 0 -27.947 -0.713 -0.173 -0.965 -0.610 N1 N2 #6 C2 #10 N3 66 66 63 62 0 -178.104 0.008 0.000 7.000 0.000 N1 C1 #9 S1 #1 C2 66 63 44 63 0 -3.221 0.022 0.000 7.000 0.000 N1 C1 #9 C9 #17 C10 66 63 1 1 0 85.976 0.000 0.000 0.000 0.000 N1 C1 #9 C9 #17 H11 66 63 1 5 0 -151.545 0.000 0.000 0.000 0.000 N1 C1 #9 C9 #17 H12 66 63 1 5 0 -34.538 0.000 0.000 0.000 0.000 N2 N1 #5 C1 #9 C9 66 66 63 1 0 -179.249 0.001 0.000 7.000 0.000 N2 C2 #10 S1 #1 C1 66 63 44 63 0 4.440 0.042 0.000 7.000 0.000 N3 S2 #2 C3 #11 C4 62 18 37 37 0 -90.719 -1.355 0.000 -1.200 -0.300 N3 S2 #2 C3 #11 C8 62 18 37 37 0 91.138 -1.358 0.000 -1.200 -0.300 N3 C2 #10 S1 #1 C1 62 63 44 63 0 178.321 0.006 0.000 7.000 0.000 N4 C6 #14 C5 #13 C4 40 37 37 37 0 -175.594 0.041 0.000 7.000 0.000 N4 C6 #14 C5 #13 H2 40 37 37 5 0 4.651 0.046 0.000 7.000 0.000 N4 C6 #14 C7 #15 C8 40 37 37 37 0 175.329 0.046 0.000 7.000 0.000 N4 C6 #14 C7 #15 H3 40 37 37 5 0 -5.162 0.057 0.000 7.000 0.000 C1 N1 #5 N2 #6 C2 63 66 66 63 0 2.148 0.010 0.000 7.000 0.000 C1 C9 #17 C10 #18 H13 63 1 1 5 0 -58.909 0.000 0.000 0.000 0.300 C1 C9 #17 C10 #18 H14 63 1 1 5 0 -178.779 0.000 0.000 0.000 0.300 C1 C9 #17 C10 #18 H15 63 1 1 5 0 61.330 0.000 0.000 0.000 0.300 C2 S1 #1 C1 #9 C9 63 44 63 1 0 177.333 0.015 0.000 7.000 0.000 C2 N3 #7 S2 #2 C3 63 62 18 37 0 74.161 0.066 0.000 0.000 0.500 C3 C4 #12 C5 #13 C6 37 37 37 37 0 2.883 0.018 0.000 7.000 0.000 C3 C4 #12 C5 #13 H2 37 37 37 5 0 -177.357 0.015 0.000 7.000 0.000 C3 C8 #16 C7 #15 C6 37 37 37 37 0 -2.345 0.012 0.000 7.000 0.000 C3 C8 #16 C7 #15 H3 37 37 37 5 0 178.137 0.007 0.000 7.000 0.000 C4 C3 #11 C8 #16 C7 37 37 37 37 0 -0.304 0.000 0.000 7.000 0.000 C4 C3 #11 C8 #16 H4 37 37 37 5 0 179.301 0.001 0.000 7.000 0.000 C4 C5 #13 C6 #14 C7 37 37 37 37 0 -5.455 0.063 0.000 7.000 0.000 C5 C4 #12 C3 #11 C8 37 37 37 37 0 0.038 0.000 0.000 7.000 0.000 C5 C6 #14 N4 #8 H9 37 37 40 28 0 -29.982 3.003 0.715 2.628 3.355 C5 C6 #14 N4 #8 H10 37 37 40 28 0 -158.673 1.314 0.715 2.628 3.355 C5 C6 #14 C7 #15 C8 37 37 37 37 0 5.183 0.057 0.000 7.000 0.000 C5 C6 #14 C7 #15 H3 37 37 37 5 0 -175.307 0.047 0.000 7.000 0.000 C6 C5 #13 C4 #12 H1 37 37 37 5 0 -178.808 0.003 0.000 7.000 0.000 C6 C7 #15 C8 #16 H4 37 37 37 5 0 178.052 0.008 0.000 7.000 0.000 C7 C6 #14 N4 #8 H9 37 37 40 28 0 159.994 1.168 0.715 2.628 3.355 C7 C6 #14 N4 #8 H10 37 37 40 28 0 31.302 2.936 0.715 2.628 3.355 C7 C6 #14 C5 #13 H2 37 37 37 5 0 174.790 0.058 0.000 7.000 0.000 C8 C3 #11 C4 #12 H1 37 37 37 5 0 -178.284 0.006 0.000 7.000 0.000 H1 C4 #12 C5 #13 H2 5 37 37 5 0 0.953 0.002 0.000 7.000 0.000 H3 C7 #15 C8 #16 H4 5 37 37 5 0 -1.466 0.005 0.000 7.000 0.000 H11 C9 #17 C10 #18 H13 5 1 1 5 0 177.834 -0.001 0.284 -1.386 0.314 H11 C9 #17 C10 #18 H14 5 1 1 5 0 57.965 -0.778 0.284 -1.386 0.314 H11 C9 #17 C10 #18 H15 5 1 1 5 0 -61.927 -0.869 0.284 -1.386 0.314 H12 C9 #17 C10 #18 H13 5 1 1 5 0 61.493 -0.860 0.284 -1.386 0.314 H12 C9 #17 C10 #18 H14 5 1 1 5 0 -58.377 -0.788 0.284 -1.386 0.314 H12 C9 #17 C10 #18 H15 5 1 1 5 0 -178.268 -0.001 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 7.7835 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 30.518 20.388 49.557 -29.168 3.052 7.078 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 3.578 0.382 1.852 -1.470 -4.663 4.203 0.258 O3 #3 S1 #1 3.447 0.215 0.927 -0.712 4.937 4.075 0.120 O4 #4 S1 #1 4.784 -0.069 0.015 -0.084 3.572 4.075 0.120 N1 #5 S2 #2 4.413 -0.084 0.021 -0.104 -21.360 3.830 0.132 N2 #6 S2 #2 3.290 0.146 0.858 -0.712 -21.408 3.830 0.132 N2 #6 O3 #3 3.752 -0.071 0.047 -0.117 19.194 3.620 0.074 N3 #7 N1 #5 3.551 -0.022 0.234 -0.255 5.497 3.930 0.066 C1 #9 S2 #2 4.581 -0.097 0.031 -0.129 12.062 4.100 0.133 C1 #9 O3 #3 4.427 -0.047 0.015 -0.061 -9.551 3.955 0.064 C1 #9 N3 #7 3.705 0.003 0.306 -0.303 -3.089 4.174 0.070 C2 #10 O3 #3 2.908 1.292 2.234 -0.942 -4.001 3.955 0.064 C2 #10 O4 #4 3.733 -0.054 0.133 -0.188 -3.128 3.955 0.064 C3 #11 S1 #1 4.689 -0.107 0.042 -0.148 0.050 4.286 0.134 C3 #11 N1 #5 4.530 -0.041 0.011 -0.052 0.221 3.955 0.063 C3 #11 N2 #6 3.372 0.090 0.445 -0.355 0.295 3.955 0.063 C3 #11 N4 #8 4.197 -0.065 0.044 -0.108 0.633 4.055 0.068 C3 #11 C2 #10 3.231 0.729 1.464 -0.735 -0.050 4.193 0.068 C4 #12 S1 #1 4.806 -0.096 0.030 -0.126 0.821 4.286 0.134 C4 #12 O3 #3 2.933 1.160 2.051 -0.891 8.140 3.955 0.064 C4 #12 O4 #4 3.795 -0.060 0.109 -0.169 6.315 3.955 0.064 C4 #12 N1 #5 4.153 -0.058 0.034 -0.091 4.007 3.955 0.063 C4 #12 N2 #6 3.312 0.147 0.546 -0.398 5.008 3.955 0.063 C4 #12 N3 #7 3.576 0.084 0.465 -0.382 2.422 4.174 0.070 C4 #12 N4 #8 3.711 -0.036 0.206 -0.242 8.939 4.055 0.068 C4 #12 C1 #9 4.846 -0.042 0.010 -0.052 -2.015 4.193 0.068 C4 #12 C2 #10 3.529 0.140 0.555 -0.416 -1.017 4.193 0.068 C5 #13 S2 #2 4.085 -0.133 0.140 -0.273 -7.671 4.100 0.133 C5 #13 O3 #3 4.288 -0.053 0.023 -0.076 7.464 3.955 0.064 C5 #13 N2 #6 4.247 -0.054 0.025 -0.079 3.919 3.955 0.063 C5 #13 N3 #7 4.817 -0.044 0.011 -0.054 2.406 4.174 0.070 C5 #13 C2 #10 4.738 -0.047 0.014 -0.061 -0.760 4.193 0.068 C6 #14 S2 #2 4.611 -0.094 0.029 -0.123 6.049 4.100 0.133 C6 #14 C3 #11 2.796 3.948 5.797 -1.848 -0.079 4.193 0.068 C7 #15 S2 #2 4.085 -0.133 0.140 -0.273 -7.670 4.100 0.133 C7 #15 O4 #4 4.245 -0.055 0.026 -0.081 7.538 3.955 0.064 C7 #15 N3 #7 4.822 -0.044 0.011 -0.054 2.404 4.174 0.070 C7 #15 C4 #12 2.793 3.991 5.852 -1.861 1.971 4.193 0.068 C8 #16 O3 #3 3.786 -0.059 0.112 -0.171 6.329 3.955 0.064 C8 #16 O4 #4 2.882 1.439 2.435 -0.996 8.281 3.955 0.064 C8 #16 N2 #6 4.335 -0.050 0.019 -0.069 3.840 3.955 0.063 C8 #16 N3 #7 3.580 0.081 0.460 -0.379 2.419 4.174 0.070 C8 #16 N4 #8 3.711 -0.036 0.206 -0.242 8.940 4.055 0.068 C8 #16 C2 #10 4.283 -0.066 0.052 -0.118 -0.840 4.193 0.068 C8 #16 C5 #13 2.792 3.994 5.856 -1.862 1.972 4.193 0.068 C9 #17 N2 #6 3.667 -0.064 0.104 -0.169 -4.077 3.795 0.067 C9 #17 C2 #10 3.846 -0.056 0.138 -0.194 0.841 4.075 0.067 C10 #18 S1 #1 3.620 0.101 0.755 -0.654 0.000 4.180 0.128 C10 #18 N1 #5 3.280 0.057 0.405 -0.348 0.000 3.795 0.067 C10 #18 C2 #10 4.609 -0.046 0.013 -0.059 0.000 4.075 0.067 H1 #19 S1 #1 4.178 -0.039 0.020 -0.060 -0.943 3.929 0.044 H1 #19 S2 #2 2.907 0.337 0.806 -0.469 10.728 3.643 0.054 H1 #19 O3 #3 2.609 0.343 0.704 -0.361 -12.178 3.368 0.034 H1 #19 N1 #5 3.595 -0.029 0.014 -0.044 -4.620 3.368 0.034 H1 #19 N2 #6 3.039 -0.010 0.121 -0.131 -5.451 3.368 0.034 H1 #19 N3 #7 3.580 -0.023 0.049 -0.072 -3.226 3.763 0.026 H1 #19 C2 #10 3.218 0.041 0.184 -0.143 1.114 3.793 0.025 H1 #19 C6 #14 3.417 -0.007 0.090 -0.097 1.078 3.793 0.025 H1 #19 C7 #15 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H1 #19 C8 #16 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H2 #20 N4 #8 2.676 0.455 0.834 -0.380 -12.334 3.563 0.030 H2 #20 C3 #11 3.385 -0.002 0.101 -0.103 -0.098 3.793 0.025 H2 #20 C7 #15 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H2 #20 C8 #16 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H2 #20 H1 #19 2.471 0.059 0.201 -0.142 2.222 2.970 0.022 H3 #21 N4 #8 2.672 0.463 0.846 -0.383 -12.351 3.563 0.030 H3 #21 C3 #11 3.387 -0.002 0.100 -0.103 -0.098 3.793 0.025 H3 #21 C4 #12 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H3 #21 C5 #13 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #22 S2 #2 2.909 0.333 0.800 -0.467 10.720 3.643 0.054 H4 #22 O4 #4 2.525 0.540 0.985 -0.445 -12.575 3.368 0.034 H4 #22 N3 #7 3.595 -0.024 0.046 -0.070 -3.212 3.763 0.026 H4 #22 C4 #12 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H4 #22 C5 #13 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H4 #22 C6 #14 3.415 -0.006 0.091 -0.097 1.078 3.793 0.025 H4 #22 H3 #21 2.472 0.058 0.201 -0.142 2.222 2.970 0.022 H9 #23 C5 #13 2.570 0.445 0.830 -0.386 -5.703 3.403 0.031 H9 #23 C7 #15 3.271 -0.029 0.052 -0.081 -4.499 3.403 0.031 H9 #23 H2 #20 2.417 0.017 0.125 -0.108 8.077 2.792 0.021 H10 #24 C5 #13 3.270 -0.029 0.052 -0.081 -4.502 3.403 0.031 H10 #24 C7 #15 2.576 0.430 0.810 -0.380 -5.690 3.403 0.031 H10 #24 H3 #21 2.422 0.015 0.122 -0.107 8.059 2.792 0.021 H11 #25 S1 #1 2.865 0.986 1.672 -0.686 0.000 3.929 0.044 H11 #25 N1 #5 3.328 -0.034 0.039 -0.073 0.000 3.368 0.034 H12 #26 S1 #1 3.632 -0.029 0.120 -0.149 0.000 3.929 0.044 H12 #26 N1 #5 2.667 0.237 0.542 -0.305 0.000 3.368 0.034 H13 #27 S1 #1 4.069 -0.042 0.028 -0.071 0.000 3.929 0.044 H13 #27 N1 #5 3.106 -0.021 0.093 -0.114 0.000 3.368 0.034 H13 #27 C1 #9 2.751 0.581 0.973 -0.392 0.000 3.793 0.025 H13 #27 H11 #25 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #27 H12 #26 2.508 0.041 0.170 -0.130 0.000 2.970 0.022 H14 #28 C1 #9 3.436 -0.009 0.085 -0.094 0.000 3.793 0.025 H14 #28 H11 #25 2.477 0.056 0.196 -0.140 0.000 2.970 0.022 H14 #28 H12 #26 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H15 #29 S1 #1 3.398 0.037 0.266 -0.229 0.000 3.929 0.044 H15 #29 N1 #5 3.693 -0.027 0.010 -0.037 0.000 3.368 0.034 H15 #29 C1 #9 2.771 0.532 0.907 -0.374 0.000 3.793 0.025 H15 #29 H11 #25 2.518 0.036 0.162 -0.126 0.000 2.970 0.022 H15 #29 H12 #26 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-CHLOROSULFONYLIMINO-4-OXATRICYCLO(3.3.1.0-2,8-)NON-6-ENE 981051418 New Structure Name/Conformational Index: KENHOA RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 3-MEMBERED RING PI PAIR ON O OR S 9 SUBRING 1 has 2 PI electrons SUBRING 3 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N CL1 #2 CL N1 #3 N=C O1 #4 O2S C1 #5 CR3R O2 #6 O2S C2 #7 CR3R C3 #8 C=N O3 #9 OC=N C4 #10 CR C5 #11 C=C C6 #12 C=C C7 #13 CR3R C8 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 CL1 #2 12 N1 #3 9 O1 #4 32 C1 #5 22 O2 #6 32 C2 #7 22 C3 #8 3 O3 #9 6 C4 #10 1 C5 #11 2 C6 #12 2 C7 #13 22 C8 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 CL1 #2 0.000 N1 #3 0.000 O1 #4 0.000 C1 #5 0.000 O2 #6 0.000 C2 #7 0.000 C3 #8 0.000 O3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.674 CL1 #2 -0.186 N1 #3 -0.638 O1 #4 -0.650 C1 #5 -0.195 O2 #6 -0.650 C2 #7 -0.100 C3 #8 0.600 O3 #9 -0.430 C4 #10 0.418 C5 #11 -0.288 C6 #12 -0.190 C7 #13 -0.060 C8 #14 0.095 H1 #15 0.100 H2 #16 0.100 H3 #17 0.000 H4 #18 0.150 H5 #19 0.150 H6 #20 0.100 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -29.17776 Bond Stretching 1.90673 Angle Bending 7.39482 Out-of-Plane Bending 0.00867 Stretch-Bend -0.39087 Bond Torsion Rotatable Bonds 0.00828 Ring Bonds 3.75109 Total Torsion 3.75936 Nonbonded vdW Repulsion 43.55321 vdW Attraction -24.62594 Net vdW 18.92727 Electrostatic -60.78375 RMS gradient = 3.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 CL1 #2 18 12 0 2.051 2.051 0.000 0.000 2.808 S1 #1 N1 #3 18 9 0 1.611 1.626 -0.015 0.076 4.465 S1 #1 O1 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #1 O2 #6 18 32 0 1.448 1.450 -0.002 0.002 10.748 N1 #3 C3 #8 9 3 0 1.284 1.290 -0.006 0.028 10.077 C1 #5 C2 #7 22 22 0 1.505 1.499 0.006 0.010 3.969 C1 #5 C7 #13 22 22 0 1.515 1.499 0.016 0.071 3.969 C1 #5 C8 #14 22 1 0 1.504 1.482 0.022 0.139 4.286 C1 #5 H1 #15 22 5 0 1.081 1.082 -0.001 0.000 5.191 C2 #7 C3 #8 22 3 0 1.493 1.465 0.028 0.237 4.593 C2 #7 C7 #13 22 22 0 1.520 1.499 0.021 0.126 3.969 C2 #7 H2 #16 22 5 0 1.087 1.082 0.005 0.010 5.191 C3 #8 O3 #9 3 6 0 1.364 1.355 0.009 0.037 5.801 O3 #9 C4 #10 6 1 0 1.449 1.418 0.031 0.326 5.047 C4 #10 C5 #11 1 2 0 1.508 1.482 0.026 0.216 4.539 C4 #10 C8 #14 1 1 0 1.541 1.508 0.033 0.312 4.258 C4 #10 H3 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #11 C6 #12 2 2 0 1.344 1.333 0.011 0.088 9.505 C5 #11 H4 #18 2 5 0 1.084 1.083 0.001 0.000 5.170 C6 #12 C7 #13 2 22 0 1.473 1.448 0.025 0.212 4.926 C6 #12 H5 #19 2 5 0 1.087 1.083 0.004 0.006 5.170 C7 #13 H6 #20 22 5 0 1.085 1.082 0.003 0.004 5.191 C8 #14 H7 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #14 H8 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.9067 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 S1 #1 N1 12 18 9 0 104.073 101.180 2.893 0.263 1.464 CL1 S1 #1 O1 12 18 32 0 103.883 103.959 -0.076 0.000 1.584 CL1 S1 #1 O2 12 18 32 0 105.775 103.959 1.816 0.113 1.584 N1 S1 #1 O1 9 18 32 0 109.025 109.945 -0.920 0.030 1.583 N1 S1 #1 O2 9 18 32 0 111.643 109.945 1.698 0.099 1.583 O1 S1 #1 O2 32 18 32 0 120.780 120.924 -0.144 0.001 1.569 S1 N1 #3 C3 18 9 3 0 119.917 114.743 5.174 0.682 1.205 C2 C1 #5 C7 22 22 22 3 60.460 60.000 0.460 0.001 0.171 C2 C1 #5 C8 22 22 1 0 115.604 118.246 -2.642 0.136 0.871 C2 C1 #5 H1 22 22 5 0 119.117 117.875 1.242 0.020 0.583 C7 C1 #5 C8 22 22 1 0 118.458 118.246 0.212 0.001 0.871 C7 C1 #5 H1 22 22 5 0 119.140 117.875 1.265 0.020 0.583 C8 C1 #5 H1 1 22 5 0 113.925 111.788 2.137 0.060 0.604 C1 C2 #7 C3 22 22 3 0 118.357 119.252 -0.895 0.015 0.861 C1 C2 #7 C7 22 22 22 3 60.100 60.000 0.100 0.000 0.171 C1 C2 #7 H2 22 22 5 0 116.142 117.875 -1.733 0.039 0.583 C3 C2 #7 C7 3 22 22 0 122.436 119.252 3.184 0.187 0.861 C3 C2 #7 H2 3 22 5 0 113.733 116.738 -3.005 0.113 0.559 C7 C2 #7 H2 22 22 5 0 115.836 117.875 -2.039 0.054 0.583 N1 C3 #8 C2 9 3 22 0 117.397 116.861 0.536 0.007 1.040 N1 C3 #8 O3 9 3 6 0 124.352 119.478 4.874 0.641 1.275 C2 C3 #8 O3 22 3 6 0 118.245 110.826 7.419 1.460 1.276 C3 O3 #9 C4 3 6 1 0 118.725 108.055 10.670 2.132 0.923 O3 C4 #10 C5 6 1 2 0 107.168 108.699 -1.531 0.056 1.074 O3 C4 #10 C8 6 1 1 0 109.502 108.133 1.369 0.040 0.992 O3 C4 #10 H3 6 1 5 0 107.843 108.577 -0.734 0.009 0.781 C5 C4 #10 C8 2 1 1 0 112.133 109.445 2.688 0.114 0.736 C5 C4 #10 H3 2 1 5 0 110.237 110.292 -0.055 0.000 0.632 C8 C4 #10 H3 1 1 5 0 109.829 110.549 -0.720 0.007 0.636 C4 C5 #11 C6 1 2 2 0 118.016 122.141 -4.125 0.258 0.672 C4 C5 #11 H4 1 2 5 0 119.871 120.108 -0.237 0.001 0.446 C6 C5 #11 H4 2 2 5 0 122.088 121.004 1.084 0.014 0.535 C5 C6 #12 C7 2 2 22 0 121.421 126.820 -5.399 0.537 0.809 C5 C6 #12 H5 2 2 5 0 120.178 121.004 -0.826 0.008 0.535 C7 C6 #12 H5 22 2 5 0 118.389 120.000 -1.611 0.031 0.534 C1 C7 #13 C2 22 22 22 3 59.440 60.000 -0.560 0.001 0.171 C1 C7 #13 C6 22 22 2 0 116.142 118.260 -2.118 0.088 0.880 C1 C7 #13 H6 22 22 5 0 117.645 117.875 -0.230 0.001 0.583 C2 C7 #13 C6 22 22 2 0 119.506 118.260 1.246 0.030 0.880 C2 C7 #13 H6 22 22 5 0 117.395 117.875 -0.480 0.003 0.583 C6 C7 #13 H6 2 22 5 0 115.287 115.869 -0.582 0.004 0.573 C1 C8 #14 C4 22 1 1 0 108.137 110.125 -1.988 0.088 1.001 C1 C8 #14 H7 22 1 5 0 109.963 110.380 -0.417 0.002 0.618 C1 C8 #14 H8 22 1 5 0 108.975 110.380 -1.405 0.027 0.618 C4 C8 #14 H7 1 1 5 0 110.955 110.549 0.406 0.002 0.636 C4 C8 #14 H8 1 1 5 0 110.249 110.549 -0.300 0.001 0.636 H7 C8 #14 H8 5 1 5 0 108.540 108.836 -0.296 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 7.3948 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 S1 #1 N1 12 18 9 0 104.073 2.893 0.000 0.000 0.250 N1 S1 #1 CL1 9 18 12 0 104.073 2.893 -0.015 -0.028 0.250 CL1 S1 #1 O1 12 18 32 0 103.883 -0.076 0.000 0.000 0.250 O1 S1 #1 CL1 32 18 12 0 103.883 -0.076 -0.001 0.000 0.250 CL1 S1 #1 O2 12 18 32 0 105.775 1.816 0.000 0.000 0.250 O2 S1 #1 CL1 32 18 12 0 105.775 1.816 -0.002 -0.002 0.250 N1 S1 #1 O1 9 18 32 0 109.025 -0.920 -0.015 0.011 0.300 O1 S1 #1 N1 32 18 9 0 109.025 -0.920 -0.001 0.001 0.300 N1 S1 #1 O2 9 18 32 0 111.643 1.698 -0.015 -0.019 0.300 O2 S1 #1 N1 32 18 9 0 111.643 1.698 -0.002 -0.002 0.300 O1 S1 #1 O2 32 18 32 0 120.780 -0.144 -0.001 0.000 0.404 O2 S1 #1 O1 32 18 32 0 120.780 -0.144 -0.002 0.000 0.404 S1 N1 #3 C3 18 9 3 0 119.917 5.174 -0.015 -0.098 0.500 C3 N1 #3 S1 3 9 18 0 119.917 5.174 -0.006 -0.024 0.300 C2 C1 #5 C8 22 22 1 0 115.604 -2.642 0.006 -0.002 0.039 C8 C1 #5 C2 1 22 22 0 115.604 -2.642 0.022 -0.029 0.199 C2 C1 #5 H1 22 22 5 0 119.117 1.242 0.006 0.002 0.108 H1 C1 #5 C2 5 22 22 0 119.117 1.242 -0.001 -0.001 0.181 C7 C1 #5 C8 22 22 1 0 118.458 0.212 0.016 0.000 0.039 C8 C1 #5 C7 1 22 22 0 118.458 0.212 0.022 0.002 0.199 C7 C1 #5 H1 22 22 5 0 119.140 1.265 0.016 0.005 0.108 H1 C1 #5 C7 5 22 22 0 119.140 1.265 -0.001 -0.001 0.181 C8 C1 #5 H1 1 22 5 0 113.925 2.137 0.022 0.008 0.067 H1 C1 #5 C8 5 22 1 0 113.925 2.137 -0.001 -0.001 0.174 C1 C2 #7 C3 22 22 3 0 118.357 -0.895 0.006 -0.004 0.300 C3 C2 #7 C1 3 22 22 0 118.357 -0.895 0.028 -0.019 0.300 C1 C2 #7 H2 22 22 5 0 116.142 -1.733 0.006 -0.003 0.108 H2 C2 #7 C1 5 22 22 0 116.142 -1.733 0.005 -0.004 0.181 C3 C2 #7 C7 3 22 22 0 122.436 3.184 0.028 0.066 0.300 C7 C2 #7 C3 22 22 3 0 122.436 3.184 0.021 0.051 0.300 C3 C2 #7 H2 3 22 5 0 113.733 -3.005 0.028 -0.062 0.300 H2 C2 #7 C3 5 22 3 0 113.733 -3.005 0.005 -0.004 0.100 C7 C2 #7 H2 22 22 5 0 115.836 -2.039 0.021 -0.012 0.108 H2 C2 #7 C7 5 22 22 0 115.836 -2.039 0.005 -0.005 0.181 N1 C3 #8 C2 9 3 22 0 117.397 0.536 -0.006 -0.003 0.300 C2 C3 #8 N1 22 3 9 0 117.397 0.536 0.028 0.011 0.300 N1 C3 #8 O3 9 3 6 0 124.352 4.874 -0.006 -0.023 0.300 O3 C3 #8 N1 6 3 9 0 124.352 4.874 0.009 0.035 0.300 C2 C3 #8 O3 22 3 6 0 118.245 7.419 0.028 0.154 0.300 O3 C3 #8 C2 6 3 22 0 118.245 7.419 0.009 0.053 0.300 C3 O3 #9 C4 3 6 1 0 118.725 10.670 0.009 0.064 0.252 C4 O3 #9 C3 1 6 3 0 118.725 10.670 0.031 -0.127 -0.153 O3 C4 #10 C5 6 1 2 0 107.168 -1.531 0.031 -0.046 0.387 C5 C4 #10 O3 2 1 6 0 107.168 -1.531 0.026 -0.019 0.183 O3 C4 #10 C8 6 1 1 0 109.502 1.369 0.031 0.044 0.417 C8 C4 #10 O3 1 1 6 0 109.502 1.369 0.033 0.020 0.173 O3 C4 #10 H3 6 1 5 0 107.843 -0.734 0.031 -0.025 0.436 H3 C4 #10 O3 5 1 6 0 107.843 -0.734 0.002 0.000 0.013 C5 C4 #10 C8 2 1 1 0 112.133 2.688 0.026 0.035 0.197 C8 C4 #10 C5 1 1 2 0 112.133 2.688 0.033 0.030 0.136 C5 C4 #10 H3 2 1 5 0 110.237 -0.055 0.026 -0.001 0.234 H3 C4 #10 C5 5 1 2 0 110.237 -0.055 0.002 0.000 0.088 C8 C4 #10 H3 1 1 5 0 109.829 -0.720 0.033 -0.014 0.227 H3 C4 #10 C8 5 1 1 0 109.829 -0.720 0.002 0.000 0.070 C4 C5 #11 C6 1 2 2 0 118.016 -4.125 0.026 -0.056 0.203 C6 C5 #11 C4 2 2 1 0 118.016 -4.125 0.011 -0.025 0.207 C4 C5 #11 H4 1 2 5 0 119.871 -0.237 0.026 -0.003 0.215 H4 C5 #11 C4 5 2 1 0 119.871 -0.237 0.001 0.000 0.128 C6 C5 #11 H4 2 2 5 0 122.088 1.084 0.011 0.006 0.207 H4 C5 #11 C6 5 2 2 0 122.088 1.084 0.001 0.000 0.157 C5 C6 #12 C7 2 2 22 0 121.421 -5.399 0.011 -0.047 0.300 C7 C6 #12 C5 22 2 2 0 121.421 -5.399 0.025 -0.102 0.300 C5 C6 #12 H5 2 2 5 0 120.178 -0.826 0.011 -0.005 0.207 H5 C6 #12 C5 5 2 2 0 120.178 -0.826 0.004 -0.001 0.157 C7 C6 #12 H5 22 2 5 0 118.389 -1.611 0.025 -0.030 0.300 H5 C6 #12 C7 5 2 22 0 118.389 -1.611 0.004 -0.002 0.100 C1 C7 #13 C6 22 22 2 0 116.142 -2.118 0.016 -0.026 0.300 C6 C7 #13 C1 2 22 22 0 116.142 -2.118 0.025 -0.040 0.300 C1 C7 #13 H6 22 22 5 0 117.645 -0.230 0.016 -0.001 0.108 H6 C7 #13 C1 5 22 22 0 117.645 -0.230 0.003 0.000 0.181 C2 C7 #13 C6 22 22 2 0 119.506 1.246 0.021 0.020 0.300 C6 C7 #13 C2 2 22 22 0 119.506 1.246 0.025 0.024 0.300 C2 C7 #13 H6 22 22 5 0 117.395 -0.480 0.021 -0.003 0.108 H6 C7 #13 C2 5 22 22 0 117.395 -0.480 0.003 -0.001 0.181 C6 C7 #13 H6 2 22 5 0 115.287 -0.582 0.025 -0.011 0.300 H6 C7 #13 C6 5 22 2 0 115.287 -0.582 0.003 0.000 0.100 C1 C8 #14 C4 22 1 1 0 108.137 -1.988 0.022 -0.032 0.300 C4 C8 #14 C1 1 1 22 0 108.137 -1.988 0.033 -0.049 0.300 C1 C8 #14 H7 22 1 5 0 109.963 -0.417 0.022 -0.006 0.267 H7 C8 #14 C1 5 1 22 0 109.963 -0.417 0.003 0.000 0.055 C1 C8 #14 H8 22 1 5 0 108.975 -1.405 0.022 -0.020 0.267 H8 C8 #14 C1 5 1 22 0 108.975 -1.405 0.003 -0.001 0.055 C4 C8 #14 H7 1 1 5 0 110.955 0.406 0.033 0.008 0.227 H7 C8 #14 C4 5 1 1 0 110.955 0.406 0.003 0.000 0.070 C4 C8 #14 H8 1 1 5 0 110.249 -0.300 0.033 -0.006 0.227 H8 C8 #14 C4 5 1 1 0 110.249 -0.300 0.003 0.000 0.070 H7 C8 #14 H8 5 1 5 0 108.540 -0.296 0.003 0.000 0.115 H8 C8 #14 H7 5 1 5 0 108.540 -0.296 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3909 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C3 C2 O3 #9 9 3 22 6 -0.740 0.002 0.130 N1 C3 O3 C2 #7 9 3 6 22 0.796 0.002 0.130 C2 C3 O3 N1 #3 22 3 6 9 -0.746 0.002 0.130 C4 C5 C6 H4 #18 1 2 2 5 1.568 0.001 0.013 C4 C5 H4 C6 #12 1 2 5 2 -1.596 0.001 0.013 C6 C5 H4 C4 #10 2 2 5 1 1.634 0.001 0.013 C5 C6 C7 H5 #19 2 2 22 5 1.092 0.001 0.020 C5 C6 H5 C7 #13 2 2 5 22 -1.078 0.001 0.020 C7 C6 H5 C5 #11 22 2 5 2 1.059 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0087 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #3 C3 #8 C2 18 9 3 22 0 -178.746 0.008 0.000 16.000 0.000 S1 N1 #3 C3 #8 O3 18 9 3 6 0 0.357 0.001 0.000 16.000 0.000 CL1 S1 #1 N1 #3 C3 12 18 9 3 0 -64.535 0.000 0.000 0.000 0.000 N1 C3 #8 C2 #7 C1 9 3 22 22 0 159.546 0.000 0.000 0.000 0.000 N1 C3 #8 C2 #7 C7 9 3 22 22 0 -129.611 0.000 0.000 0.000 0.000 N1 C3 #8 C2 #7 H2 9 3 22 5 0 17.896 0.000 0.000 0.000 0.000 N1 C3 #8 O3 #9 C4 9 3 6 1 0 171.885 0.110 0.000 5.500 0.000 O1 S1 #1 N1 #3 C3 32 18 9 3 0 -174.906 0.000 0.000 0.000 0.000 C1 C2 #7 C3 #8 O3 22 22 3 6 0 -19.613 0.000 0.000 0.000 0.000 C1 C2 #7 C7 #13 C6 22 22 22 2 0 104.701 0.200 0.000 0.000 0.236 C1 C2 #7 C7 #13 H6 22 22 22 5 0 -107.512 0.212 0.000 0.000 0.236 C1 C7 #13 C2 #7 C3 22 22 22 3 0 -106.483 0.208 0.000 0.000 0.236 C1 C7 #13 C2 #7 H2 22 22 22 5 0 106.635 0.208 0.000 0.000 0.236 C1 C7 #13 C6 #12 C5 22 22 2 2 0 24.646 0.000 0.000 0.000 0.000 C1 C7 #13 C6 #12 H5 22 22 2 5 0 -156.595 0.000 0.000 0.000 0.000 C1 C8 #14 C4 #10 O3 22 1 1 6 0 -62.835 0.002 0.000 0.000 0.300 C1 C8 #14 C4 #10 C5 22 1 1 2 0 55.988 0.003 0.000 0.000 0.300 C1 C8 #14 C4 #10 H3 22 1 1 5 0 178.919 0.000 0.000 0.000 0.300 O2 S1 #1 N1 #3 C3 32 18 9 3 0 49.106 0.000 0.000 0.000 0.000 C2 C1 #5 C7 #13 C6 22 22 22 2 0 -110.324 0.221 0.000 0.000 0.236 C2 C1 #5 C7 #13 H6 22 22 22 5 0 107.093 0.210 0.000 0.000 0.236 C2 C1 #5 C8 #14 C4 22 22 1 1 0 35.831 0.083 0.000 0.000 0.236 C2 C1 #5 C8 #14 H7 22 22 1 5 0 157.122 0.075 0.000 0.000 0.236 C2 C1 #5 C8 #14 H8 22 22 1 5 0 -84.020 0.082 0.000 0.000 0.236 C2 C3 #8 O3 #9 C4 22 3 6 1 0 -9.019 0.135 0.000 5.500 0.000 C2 C7 #13 C1 #5 C8 22 22 22 1 0 104.941 0.201 0.000 0.000 0.236 C2 C7 #13 C1 #5 H1 22 22 22 5 0 -108.930 0.217 0.000 0.000 0.236 C2 C7 #13 C6 #12 C5 22 22 2 2 0 -43.452 0.000 0.000 0.000 0.000 C2 C7 #13 C6 #12 H5 22 22 2 5 0 135.307 0.000 0.000 0.000 0.000 C3 C2 #7 C1 #5 C7 3 22 22 22 0 113.124 0.228 0.000 0.000 0.236 C3 C2 #7 C1 #5 C8 3 22 22 1 0 3.504 0.234 0.000 0.000 0.236 C3 C2 #7 C1 #5 H1 3 22 22 5 0 -137.909 0.188 0.000 0.000 0.236 C3 C2 #7 C7 #13 C6 3 22 22 2 0 -1.782 0.235 0.000 0.000 0.236 C3 C2 #7 C7 #13 H6 3 22 22 5 0 146.005 0.143 0.000 0.000 0.236 C3 O3 #9 C4 #10 C5 3 6 1 2 0 -70.967 0.016 0.000 0.000 0.200 C3 O3 #9 C4 #10 C8 3 6 1 1 0 50.887 -0.428 -0.547 0.000 0.320 C3 O3 #9 C4 #10 H3 3 6 1 5 0 170.362 -0.015 0.572 0.000 -0.304 O3 C3 #8 C2 #7 C7 6 3 22 22 0 51.229 0.000 0.000 0.000 0.000 O3 C3 #8 C2 #7 H2 6 3 22 5 0 -161.263 0.000 0.000 0.000 0.000 O3 C4 #10 C5 #11 C6 6 1 2 2 0 78.603 0.224 0.425 0.168 -0.875 O3 C4 #10 C5 #11 H4 6 1 2 5 0 -99.589 0.426 0.000 0.136 0.396 O3 C4 #10 C8 #14 H7 6 1 1 5 0 176.491 0.006 -0.654 1.072 0.279 O3 C4 #10 C8 #14 H8 6 1 1 5 0 56.213 0.234 -0.654 1.072 0.279 C4 C5 #11 C6 #12 C7 1 2 2 22 0 -0.416 0.001 0.000 12.000 0.000 C4 C5 #11 C6 #12 H5 1 2 2 5 0 -179.153 0.003 0.000 12.000 0.000 C4 C8 #14 C1 #5 C7 1 1 22 22 0 -32.937 0.100 0.000 0.000 0.236 C4 C8 #14 C1 #5 H1 1 1 22 5 0 179.240 0.000 0.000 0.000 0.236 C5 C4 #10 C8 #14 H7 2 1 1 5 0 -64.686 -0.105 0.321 -0.411 0.144 C5 C4 #10 C8 #14 H8 2 1 1 5 0 175.036 0.000 0.321 -0.411 0.144 C5 C6 #12 C7 #13 H6 2 2 22 5 0 168.112 0.000 0.000 0.000 0.000 C6 C5 #11 C4 #10 C8 2 2 1 1 0 -41.587 -0.446 -0.494 0.274 -0.630 C6 C5 #11 C4 #10 H3 2 2 1 5 0 -164.286 -0.106 0.501 -0.410 -0.535 C6 C7 #13 C1 #5 C8 2 22 22 1 0 -5.383 0.231 0.000 0.000 0.236 C6 C7 #13 C1 #5 H1 2 22 22 5 0 140.746 0.173 0.000 0.000 0.236 C6 C7 #13 C2 #7 H2 2 22 22 5 0 -148.664 0.126 0.000 0.000 0.236 C7 C1 #5 C2 #7 H2 22 22 22 5 0 -106.127 0.206 0.000 0.000 0.236 C7 C1 #5 C8 #14 H7 22 22 1 5 0 88.354 0.108 0.000 0.000 0.236 C7 C1 #5 C8 #14 H8 22 22 1 5 0 -152.789 0.101 0.000 0.000 0.236 C7 C2 #7 C1 #5 C8 22 22 22 1 0 -109.620 0.219 0.000 0.000 0.236 C7 C2 #7 C1 #5 H1 22 22 22 5 0 108.967 0.217 0.000 0.000 0.236 C7 C6 #12 C5 #11 H4 22 2 2 5 0 177.734 0.019 0.000 12.000 0.000 C8 C1 #5 C2 #7 H2 1 22 22 5 0 144.253 0.153 0.000 0.000 0.236 C8 C1 #5 C7 #13 H6 1 22 22 5 0 -147.966 0.131 0.000 0.000 0.236 C8 C4 #10 C5 #11 H4 1 1 2 5 0 140.221 0.275 0.075 0.000 0.358 H1 C1 #5 C2 #7 H2 5 22 22 5 0 2.840 0.235 0.000 0.000 0.236 H1 C1 #5 C7 #13 H6 5 22 22 5 0 -1.837 0.235 0.000 0.000 0.236 H1 C1 #5 C8 #14 H7 5 22 1 5 0 -59.469 0.000 0.000 0.000 0.236 H1 C1 #5 C8 #14 H8 5 22 1 5 0 59.388 0.000 0.000 0.000 0.236 H2 C2 #7 C7 #13 H6 5 22 22 5 0 -0.877 0.236 0.000 0.000 0.236 H3 C4 #10 C5 #11 H4 5 1 2 5 0 17.522 -0.364 -0.523 -0.228 0.208 H3 C4 #10 C8 #14 H7 5 1 1 5 0 58.245 -0.785 0.284 -1.386 0.314 H3 C4 #10 C8 #14 H8 5 1 1 5 0 -62.033 -0.872 0.284 -1.386 0.314 H4 C5 #11 C6 #12 H5 5 2 2 5 0 -1.003 0.004 0.000 12.000 0.000 H5 C6 #12 C7 #13 H6 5 2 22 5 0 -13.129 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.7594 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -41.848 18.927 43.553 -24.626 -60.784 0.008 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #5 N1 #3 3.703 -0.061 0.130 -0.191 8.257 3.892 0.069 C2 #7 S1 #1 3.886 -0.132 0.189 -0.321 -10.593 3.990 0.135 C2 #7 CL1 #2 4.621 -0.089 0.023 -0.113 1.322 4.038 0.136 C2 #7 O2 #6 4.392 -0.044 0.011 -0.055 4.859 3.823 0.068 C3 #8 CL1 #2 3.295 0.565 1.588 -1.023 -8.310 4.038 0.136 C3 #8 O1 #4 3.683 -0.065 0.109 -0.174 -26.017 3.823 0.068 C3 #8 O2 #6 2.974 0.635 1.330 -0.695 -32.116 3.823 0.068 O3 #9 S1 #1 2.870 1.940 3.600 -1.660 -61.399 3.807 0.133 O3 #9 CL1 #2 3.173 0.487 1.439 -0.952 8.241 3.866 0.132 O3 #9 C1 #5 2.888 0.874 1.667 -0.794 7.109 3.799 0.067 O3 #9 O2 #6 2.827 0.587 1.305 -0.717 32.261 3.590 0.076 C4 #10 S1 #1 4.312 -0.110 0.046 -0.156 53.299 3.968 0.135 C4 #10 CL1 #2 4.313 -0.116 0.054 -0.171 -5.920 4.017 0.136 C4 #10 N1 #3 3.628 -0.055 0.155 -0.210 -18.068 3.867 0.069 C4 #10 O2 #6 4.187 -0.053 0.019 -0.072 -21.304 3.795 0.069 C4 #10 C2 #7 2.775 2.376 3.726 -1.349 -3.687 3.961 0.068 C5 #11 S1 #1 4.871 -0.072 0.014 -0.086 -32.555 4.100 0.133 C5 #11 CL1 #2 4.366 -0.124 0.069 -0.193 4.031 4.142 0.136 C5 #11 N1 #3 4.097 -0.065 0.051 -0.116 14.724 4.015 0.066 C5 #11 C1 #5 2.899 2.092 3.339 -1.247 4.746 4.095 0.067 C5 #11 C2 #7 3.067 1.062 1.932 -0.870 2.303 4.095 0.067 C5 #11 C3 #8 2.981 1.516 2.559 -1.044 -14.209 4.095 0.067 C6 #12 CL1 #2 4.841 -0.080 0.018 -0.098 2.399 4.142 0.136 C6 #12 N1 #3 4.082 -0.065 0.054 -0.119 9.742 4.015 0.066 C6 #12 C3 #8 3.047 1.156 2.064 -0.908 -9.168 4.095 0.067 C6 #12 O3 #9 3.044 0.636 1.298 -0.663 6.576 3.936 0.063 C7 #13 N1 #3 3.635 -0.052 0.163 -0.215 2.587 3.892 0.069 C7 #13 O3 #9 3.144 0.208 0.667 -0.459 2.012 3.799 0.067 C7 #13 C4 #10 2.822 1.973 3.185 -1.212 -2.176 3.961 0.068 C8 #14 N1 #3 4.112 -0.061 0.031 -0.093 -4.836 3.867 0.069 C8 #14 C3 #8 2.865 1.656 2.757 -1.101 4.870 3.961 0.068 C8 #14 C6 #12 2.883 2.092 3.335 -1.243 -1.533 4.075 0.067 H1 #15 C3 #8 3.459 -0.025 0.051 -0.076 4.259 3.633 0.027 H1 #15 C4 #10 3.447 -0.026 0.049 -0.074 2.979 3.599 0.028 H1 #15 C5 #11 3.910 -0.024 0.017 -0.040 -2.417 3.793 0.025 H1 #15 C6 #12 3.437 -0.009 0.084 -0.093 -1.357 3.793 0.025 H2 #16 N1 #3 2.547 0.683 1.160 -0.478 -6.119 3.489 0.031 H2 #16 O3 #9 3.367 -0.035 0.030 -0.065 -3.134 3.325 0.035 H2 #16 C4 #10 3.840 -0.025 0.012 -0.037 3.570 3.599 0.028 H2 #16 C6 #12 3.485 -0.014 0.071 -0.085 -1.339 3.793 0.025 H2 #16 C8 #14 3.446 -0.026 0.049 -0.075 0.677 3.599 0.028 H2 #16 H1 #15 2.511 0.039 0.168 -0.129 0.973 2.970 0.022 H3 #17 C1 #5 3.422 -0.023 0.058 -0.081 0.000 3.633 0.027 H3 #17 C2 #7 3.836 -0.025 0.014 -0.038 0.000 3.633 0.027 H3 #17 C3 #8 3.306 -0.012 0.089 -0.102 0.000 3.633 0.027 H3 #17 C6 #12 3.340 0.006 0.119 -0.113 0.000 3.793 0.025 H3 #17 C7 #13 3.883 -0.024 0.012 -0.036 0.000 3.633 0.027 H4 #18 C3 #8 3.837 -0.025 0.014 -0.038 7.690 3.633 0.027 H4 #18 O3 #9 3.060 -0.021 0.100 -0.121 -5.165 3.325 0.035 H4 #18 C7 #13 3.458 -0.024 0.051 -0.076 -0.639 3.633 0.027 H4 #18 C8 #14 3.449 -0.026 0.048 -0.074 1.014 3.599 0.028 H4 #18 H3 #17 2.447 0.073 0.225 -0.152 0.000 2.970 0.022 H5 #19 C1 #5 3.495 -0.026 0.045 -0.071 -2.055 3.633 0.027 H5 #19 C2 #7 3.459 -0.025 0.051 -0.076 -1.065 3.633 0.027 H5 #19 C4 #10 3.452 -0.026 0.048 -0.074 4.461 3.599 0.028 H5 #19 H4 #18 2.467 0.061 0.206 -0.144 2.226 2.970 0.022 H6 #20 C3 #8 3.533 -0.027 0.039 -0.066 4.171 3.633 0.027 H6 #20 C4 #10 3.891 -0.023 0.010 -0.034 3.524 3.599 0.028 H6 #20 C5 #11 3.382 -0.001 0.102 -0.104 -2.091 3.793 0.025 H6 #20 C8 #14 3.508 -0.028 0.039 -0.066 0.665 3.599 0.028 H6 #20 H1 #15 2.545 0.026 0.144 -0.118 0.960 2.970 0.022 H6 #20 H2 #16 2.494 0.047 0.182 -0.134 0.979 2.970 0.022 H6 #20 H5 #19 2.464 0.063 0.209 -0.145 1.486 2.970 0.022 H7 #21 C2 #7 3.445 -0.024 0.054 -0.078 0.000 3.633 0.027 H7 #21 C3 #8 3.910 -0.023 0.011 -0.034 0.000 3.633 0.027 H7 #21 O3 #9 3.397 -0.035 0.027 -0.061 0.000 3.325 0.035 H7 #21 C5 #11 2.834 0.402 0.726 -0.324 0.000 3.793 0.025 H7 #21 C6 #12 3.184 0.054 0.207 -0.153 0.000 3.793 0.025 H7 #21 C7 #13 3.084 0.044 0.204 -0.159 0.000 3.633 0.027 H7 #21 H1 #15 2.523 0.034 0.159 -0.125 0.000 2.970 0.022 H7 #21 H3 #17 2.511 0.039 0.168 -0.128 0.000 2.970 0.022 H8 #22 C2 #7 2.987 0.097 0.293 -0.196 0.000 3.633 0.027 H8 #22 C3 #8 3.099 0.039 0.193 -0.155 0.000 3.633 0.027 H8 #22 O3 #9 2.672 0.194 0.485 -0.292 0.000 3.325 0.035 H8 #22 C5 #11 3.473 -0.013 0.074 -0.087 0.000 3.793 0.025 H8 #22 C6 #12 3.909 -0.024 0.017 -0.040 0.000 3.793 0.025 H8 #22 C7 #13 3.460 -0.025 0.051 -0.076 0.000 3.633 0.027 H8 #22 H1 #15 2.508 0.041 0.170 -0.130 0.000 2.970 0.022 H8 #22 H3 #17 2.525 0.033 0.157 -0.124 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TETRAZOLO(1,5-F)FURAZANO(4,5-B)PYRIDINE 1-OXIDE 981051418 New Structure Name/Conformational Index: KEPKIZ RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 8 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 12 SUBRING 2 has 6 PI electrons PI PAIR ON SP2-N 8 SUBRING 3 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C5B C2 #2 C5B C3 #3 C=C C4 #4 C=C C5 #5 C5A N1 #6 N5A N2 #7 N5AX N3 #8 NPYL N4 #9 N5A N5 #10 N5B N6 #11 N5B O1 #12 OFUR O2 #13 OXN H1 #14 HC H2 #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 64 C2 #2 64 C3 #3 2 C4 #4 2 C5 #5 63 N1 #6 65 N2 #7 82 N3 #8 39 N4 #9 65 N5 #10 66 N6 #11 66 O1 #12 59 O2 #13 32 H1 #14 5 H2 #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 N4 #9 0.000 N5 #10 0.000 N6 #11 0.000 O1 #12 0.000 O2 #13 0.000 H1 #14 0.000 H2 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.212 C2 #2 -0.128 C3 #3 -0.104 C4 #4 -0.105 C5 #5 0.142 N1 #6 -0.410 N2 #7 0.953 N3 #8 0.647 N4 #9 -0.418 N5 #10 0.000 N6 #11 -0.338 O1 #12 -0.117 O2 #13 -0.633 H1 #14 0.150 H2 #15 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 57.81972 Bond Stretching 1.31897 Angle Bending 5.35907 Out-of-Plane Bending 0.00000 Stretch-Bend 0.12202 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 23.87382 vdW Attraction -12.53013 Net vdW 11.34369 Electrostatic 39.67596 RMS gradient = 3.83E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 64 64 0 1.408 1.418 -0.010 0.033 4.313 C1 #1 N1 #6 64 65 0 1.332 1.335 -0.003 0.006 8.258 C1 #1 N3 #8 64 39 0 1.378 1.361 0.017 0.129 6.357 C2 #2 C3 #3 64 2 1 1.426 1.411 0.015 0.091 5.754 C2 #2 N2 #7 64 82 0 1.336 1.346 -0.010 0.050 6.794 C3 #3 C4 #4 2 2 0 1.347 1.333 0.014 0.123 9.505 C3 #3 H1 #14 2 5 0 1.088 1.083 0.005 0.010 5.170 C4 #4 C5 #5 2 63 1 1.426 1.400 0.026 0.281 6.030 C4 #4 H2 #15 2 5 0 1.086 1.083 0.003 0.002 5.170 C5 #5 N3 #8 63 39 0 1.393 1.364 0.029 0.371 6.301 C5 #5 N6 #11 63 66 0 1.316 1.313 0.003 0.006 8.326 N1 #6 O1 #12 65 59 0 1.408 1.388 0.020 0.129 4.756 N2 #7 O1 #12 82 59 0 1.444 1.431 0.013 0.046 3.855 N2 #7 O2 #13 82 32 0 1.250 1.252 -0.002 0.003 8.594 N3 #8 N4 #9 39 65 0 1.344 1.339 0.005 0.010 5.513 N4 #9 N5 #10 65 66 0 1.327 1.323 0.004 0.008 7.243 N5 #10 N6 #11 66 66 0 1.376 1.368 0.008 0.018 3.874 TOTAL BOND STRAIN ENERGY = 1.3190 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 64 64 65 0 113.261 113.570 -0.309 0.002 0.916 C2 C1 #1 N3 64 64 39 0 116.485 114.312 2.173 0.111 1.086 N1 C1 #1 N3 65 64 39 0 130.254 122.481 7.773 1.328 1.060 C1 C2 #2 C3 64 64 2 1 122.725 125.433 -2.708 0.134 0.816 C1 C2 #2 N2 64 64 82 0 106.193 108.553 -2.360 0.150 1.210 C3 C2 #2 N2 2 64 82 1 131.082 124.473 6.609 0.843 0.923 C2 C3 #3 C4 64 2 2 1 119.180 123.528 -4.348 0.370 0.866 C2 C3 #3 H1 64 2 5 1 119.829 120.000 -0.171 0.000 0.546 C4 C3 #3 H1 2 2 5 0 120.991 121.004 -0.013 0.000 0.535 C3 C4 #4 C5 2 2 63 1 119.326 118.277 1.049 0.023 0.948 C3 C4 #4 H2 2 2 5 0 121.855 121.004 0.851 0.008 0.535 C5 C4 #4 H2 63 2 5 1 118.818 120.000 -1.182 0.017 0.550 C4 C5 #5 N3 2 63 39 1 120.524 117.864 2.660 0.156 1.027 C4 C5 #5 N6 2 63 66 1 131.736 132.383 -0.647 0.008 0.828 N3 C5 #5 N6 39 63 66 0 107.740 110.865 -3.125 0.221 1.012 C1 N1 #6 O1 64 65 59 0 104.753 103.452 1.301 0.066 1.788 C2 N2 #7 O1 64 82 59 0 107.811 105.660 2.151 0.156 1.563 C2 N2 #7 O2 64 82 32 0 134.846 131.706 3.140 0.227 1.075 O1 N2 #7 O2 59 82 32 0 117.343 114.660 2.683 0.258 1.666 C1 N3 #8 C5 64 39 63 0 121.760 120.577 1.183 0.031 1.004 C1 N3 #8 N4 64 39 65 0 129.174 126.117 3.057 0.202 1.007 C5 N3 #8 N4 63 39 65 0 109.067 112.087 -3.020 0.262 1.284 N3 N4 #9 N5 39 65 66 0 105.498 106.360 -0.862 0.026 1.589 N4 N5 #10 N6 65 66 66 0 111.435 111.306 0.129 0.001 1.932 C5 N6 #11 N5 63 66 66 0 106.259 106.735 -0.476 0.007 1.406 N1 O1 #12 N2 65 59 82 0 107.983 103.624 4.359 0.753 1.864 TOTAL ANGLE STRAIN ENERGY = 5.3591 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 64 64 65 0 113.261 -0.309 -0.010 0.001 0.079 N1 C1 #1 C2 65 64 64 0 113.261 -0.309 -0.003 0.001 0.403 C2 C1 #1 N3 64 64 39 0 116.485 2.173 -0.010 -0.017 0.300 N3 C1 #1 C2 39 64 64 0 116.485 2.173 0.017 0.028 0.300 N1 C1 #1 N3 65 64 39 0 130.254 7.773 -0.003 -0.018 0.300 N3 C1 #1 N1 39 64 65 0 130.254 7.773 0.017 0.100 0.300 C1 C2 #2 C3 64 64 2 1 122.725 -2.708 -0.010 0.021 0.300 C3 C2 #2 C1 2 64 64 1 122.725 -2.708 0.015 -0.031 0.300 C1 C2 #2 N2 64 64 82 0 106.193 -2.360 -0.010 0.018 0.300 N2 C2 #2 C1 82 64 64 0 106.193 -2.360 -0.010 0.018 0.300 C3 C2 #2 N2 2 64 82 1 131.082 6.609 0.015 0.075 0.300 N2 C2 #2 C3 82 64 2 1 131.082 6.609 -0.010 -0.050 0.300 C2 C3 #3 C4 64 2 2 2 119.180 -4.348 0.015 -0.049 0.300 C4 C3 #3 C2 2 2 64 2 119.180 -4.348 0.014 -0.045 0.300 C2 C3 #3 H1 64 2 5 2 119.829 -0.171 0.015 -0.002 0.300 H1 C3 #3 C2 5 2 64 2 119.829 -0.171 0.005 0.000 0.100 C4 C3 #3 H1 2 2 5 0 120.991 -0.013 0.014 0.000 0.207 H1 C3 #3 C4 5 2 2 0 120.991 -0.013 0.005 0.000 0.157 C3 C4 #4 C5 2 2 63 2 119.326 1.049 0.014 0.011 0.300 C5 C4 #4 C3 63 2 2 2 119.326 1.049 0.026 0.021 0.300 C3 C4 #4 H2 2 2 5 0 121.855 0.851 0.014 0.006 0.207 H2 C4 #4 C3 5 2 2 0 121.855 0.851 0.003 0.001 0.157 C5 C4 #4 H2 63 2 5 2 118.818 -1.182 0.026 -0.023 0.300 H2 C4 #4 C5 5 2 63 2 118.818 -1.182 0.003 -0.001 0.100 C4 C5 #5 N3 2 63 39 1 120.524 2.660 0.026 0.052 0.300 N3 C5 #5 C4 39 63 2 1 120.524 2.660 0.029 0.059 0.300 C4 C5 #5 N6 2 63 66 1 131.736 -0.647 0.026 -0.013 0.300 N6 C5 #5 C4 66 63 2 1 131.736 -0.647 0.003 -0.002 0.300 N3 C5 #5 N6 39 63 66 0 107.740 -3.125 0.029 -0.101 0.436 N6 C5 #5 N3 66 63 39 0 107.740 -3.125 0.003 -0.014 0.525 C1 N1 #6 O1 64 65 59 0 104.753 1.301 -0.003 -0.006 0.594 O1 N1 #6 C1 59 65 64 0 104.753 1.301 0.020 0.076 1.177 C2 N2 #7 O1 64 82 59 0 107.811 2.151 -0.010 -0.016 0.300 O1 N2 #7 C2 59 82 64 0 107.811 2.151 0.013 0.021 0.300 C2 N2 #7 O2 64 82 32 0 134.846 3.140 -0.010 -0.024 0.300 O2 N2 #7 C2 32 82 64 0 134.846 3.140 -0.002 -0.005 0.300 O1 N2 #7 O2 59 82 32 0 117.343 2.683 0.013 0.026 0.300 O2 N2 #7 O1 32 82 59 0 117.343 2.683 -0.002 -0.005 0.300 C1 N3 #8 C5 64 39 63 0 121.760 1.183 0.017 0.015 0.300 C5 N3 #8 C1 63 39 64 0 121.760 1.183 0.029 0.026 0.300 C1 N3 #8 N4 64 39 65 0 129.174 3.057 0.017 0.039 0.300 N4 N3 #8 C1 65 39 64 0 129.174 3.057 0.005 0.012 0.300 C5 N3 #8 N4 63 39 65 0 109.067 -3.020 0.029 -0.166 0.741 N4 N3 #8 C5 65 39 63 0 109.067 -3.020 0.005 -0.020 0.506 N3 N4 #9 N5 39 65 66 0 105.498 -0.862 0.005 -0.004 0.397 N5 N4 #9 N3 66 65 39 0 105.498 -0.862 0.004 -0.002 0.258 N4 N5 #10 N6 65 66 66 0 111.435 0.129 0.004 0.000 0.199 N6 N5 #10 N4 66 66 65 0 111.435 0.129 0.008 0.000 0.101 C5 N6 #11 N5 63 66 66 0 106.259 -0.476 0.003 -0.001 0.234 N5 N6 #11 C5 66 66 63 0 106.259 -0.476 0.008 -0.001 0.077 N1 O1 #12 N2 65 59 82 0 107.983 4.359 0.020 0.065 0.300 N2 O1 #12 N1 82 59 65 0 107.983 4.359 0.013 0.043 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1220 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N1 N3 #8 64 64 65 39 0.000 0.000 0.040 C2 C1 N3 N1 #6 64 64 39 65 0.000 0.000 0.040 N1 C1 N3 C2 #2 65 64 39 64 0.000 0.000 0.040 C1 C2 C3 N2 #7 64 64 2 82 0.000 0.000 0.040 C1 C2 N2 C3 #3 64 64 82 2 0.000 0.000 0.040 C3 C2 N2 C1 #1 2 64 82 64 0.000 0.000 0.040 C2 C3 C4 H1 #14 64 2 2 5 0.000 0.000 0.013 C2 C3 H1 C4 #4 64 2 5 2 0.000 0.000 0.013 C4 C3 H1 C2 #2 2 2 5 64 0.000 0.000 0.013 C3 C4 C5 H2 #15 2 2 63 5 0.000 0.000 0.013 C3 C4 H2 C5 #5 2 2 5 63 0.000 0.000 0.013 C5 C4 H2 C3 #3 63 2 5 2 0.000 0.000 0.013 C4 C5 N3 N6 #11 2 63 39 66 0.000 0.000 0.050 C4 C5 N6 N3 #8 2 63 66 39 0.000 0.000 0.050 N3 C5 N6 C4 #4 39 63 66 2 0.000 0.000 0.050 C2 N2 O1 O2 #13 64 82 59 32 0.000 0.000 0.000 C2 N2 O2 O1 #12 64 82 32 59 0.000 0.000 0.000 O1 N2 O2 C2 #2 59 82 32 64 0.000 0.000 0.000 C1 N3 C5 N4 #9 64 39 63 65 0.000 0.000 0.020 C1 N3 N4 C5 #5 64 39 65 63 0.000 0.000 0.020 C5 N3 N4 C1 #1 63 39 65 64 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 64 64 2 2 1 -0.004 0.000 0.000 1.800 0.000 C1 C2 #2 C3 #3 H1 64 64 2 5 1 -179.998 0.000 0.000 1.800 0.000 C1 C2 #2 N2 #7 O1 64 64 82 59 0 0.003 0.000 0.000 6.000 0.000 C1 C2 #2 N2 #7 O2 64 64 82 32 0 179.996 0.000 0.000 6.000 0.000 C1 N1 #6 O1 #12 N2 64 65 59 82 0 -0.002 0.000 0.000 7.000 0.000 C1 N3 #8 C5 #5 C4 64 39 63 2 0 -0.005 0.000 0.000 4.000 0.000 C1 N3 #8 C5 #5 N6 64 39 63 66 0 -179.999 0.000 0.000 4.000 0.000 C1 N3 #8 N4 #9 N5 64 39 65 66 0 -179.998 0.000 0.000 4.000 0.000 C2 C1 #1 N1 #6 O1 64 64 65 59 0 0.004 0.000 0.000 7.000 0.000 C2 C1 #1 N3 #8 C5 64 64 39 63 0 0.002 0.000 0.000 3.600 0.000 C2 C1 #1 N3 #8 N4 64 64 39 65 0 179.999 0.000 0.000 3.600 0.000 C2 C3 #3 C4 #4 C5 64 2 2 63 0 0.001 0.000 0.000 12.000 0.000 C2 C3 #3 C4 #4 H2 64 2 2 5 0 179.999 0.000 0.000 12.000 0.000 C2 N2 #7 O1 #12 N1 64 82 59 65 0 -0.001 0.000 0.000 3.600 0.000 C3 C2 #2 C1 #1 N1 2 64 64 65 0 -180.000 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 N3 2 64 64 39 0 0.002 0.000 0.000 7.000 0.000 C3 C2 #2 N2 #7 O1 2 64 82 59 0 179.998 0.000 0.000 6.000 0.000 C3 C2 #2 N2 #7 O2 2 64 82 32 0 -0.009 0.000 0.000 6.000 0.000 C3 C4 #4 C5 #5 N3 2 2 63 39 1 0.003 0.000 0.000 1.800 0.000 C3 C4 #4 C5 #5 N6 2 2 63 66 1 179.996 0.000 0.000 1.800 0.000 C4 C3 #3 C2 #2 N2 2 2 64 82 1 -179.998 0.000 0.000 1.800 0.000 C4 C5 #5 N3 #8 N4 2 63 39 65 0 179.998 0.000 0.000 4.000 0.000 C4 C5 #5 N6 #11 N5 2 63 66 66 0 -179.998 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 H1 63 2 2 5 0 179.995 0.000 0.000 12.000 0.000 C5 N3 #8 C1 #1 N1 63 39 64 65 0 -179.995 0.000 0.000 3.600 0.000 C5 N3 #8 N4 #9 N5 63 39 65 66 0 -0.001 0.000 0.000 4.000 0.000 C5 N6 #11 N5 #10 N4 63 66 66 65 0 0.004 0.000 0.000 7.000 0.000 N1 C1 #1 C2 #2 N2 65 64 64 82 0 -0.004 0.000 0.000 7.000 0.000 N1 C1 #1 N3 #8 N4 65 64 39 65 0 0.001 0.000 0.000 3.600 0.000 N1 O1 #12 N2 #7 O2 65 59 82 32 0 -179.996 0.000 0.000 3.600 0.000 N2 C2 #2 C1 #1 N3 82 64 64 39 0 179.997 0.000 0.000 7.000 0.000 N2 C2 #2 C3 #3 H1 82 64 2 5 1 0.008 0.000 0.000 1.800 0.000 N3 C1 #1 N1 #6 O1 39 64 65 59 0 -179.998 0.000 0.000 7.000 0.000 N3 C5 #5 C4 #4 H2 39 63 2 5 1 -179.995 0.000 0.000 1.800 0.000 N3 C5 #5 N6 #11 N5 39 63 66 66 0 -0.004 0.000 0.000 7.000 0.000 N3 N4 #9 N5 #10 N6 39 65 66 66 0 -0.002 0.000 0.000 7.000 0.000 N4 N3 #8 C5 #5 N6 65 39 63 66 0 0.004 0.000 0.000 4.000 0.000 N6 C5 #5 C4 #4 H2 66 63 2 5 1 -0.003 0.000 0.000 1.800 0.000 H1 C3 #3 C4 #4 H2 5 2 2 5 0 -0.007 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 51.020 11.344 23.874 -12.530 39.676 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.844 3.336 4.995 -1.659 -1.914 4.193 0.068 C5 #5 C2 #2 2.740 4.774 6.871 -2.097 -1.617 4.193 0.068 N1 #6 C3 #3 3.631 -0.011 0.268 -0.279 2.882 4.055 0.068 N1 #6 C4 #4 4.163 -0.066 0.048 -0.114 3.391 4.055 0.068 N1 #6 C5 #5 3.699 -0.033 0.215 -0.247 -3.852 4.055 0.068 N2 #7 C4 #4 3.678 -0.032 0.214 -0.246 -6.685 4.035 0.067 N2 #7 C5 #5 4.057 -0.067 0.063 -0.130 10.903 4.035 0.067 N3 #8 C3 #3 2.794 3.195 4.819 -1.624 -5.890 4.095 0.069 N3 #8 N2 #7 3.474 0.004 0.317 -0.313 43.551 3.915 0.072 N4 #9 C2 #2 3.667 -0.023 0.238 -0.261 3.585 4.055 0.068 N4 #9 C3 #3 4.118 -0.067 0.056 -0.123 3.464 4.055 0.068 N4 #9 C4 #4 3.575 0.015 0.323 -0.308 3.015 4.055 0.068 N4 #9 N1 #6 3.088 0.489 1.135 -0.646 13.593 3.890 0.072 N5 #10 C1 #1 3.480 0.018 0.307 -0.290 0.000 3.955 0.063 N5 #10 C2 #2 4.438 -0.045 0.014 -0.059 0.000 3.955 0.063 N5 #10 C3 #3 4.486 -0.043 0.012 -0.055 0.000 3.955 0.063 N5 #10 C4 #4 3.566 -0.018 0.229 -0.247 0.000 3.955 0.063 N5 #10 N1 #6 4.333 -0.045 0.011 -0.056 0.000 3.767 0.070 N6 #11 C1 #1 3.498 0.009 0.289 -0.280 -5.027 3.955 0.063 N6 #11 C2 #2 4.036 -0.062 0.049 -0.110 3.517 3.955 0.063 N6 #11 C3 #3 3.664 -0.043 0.165 -0.207 2.358 3.955 0.063 O1 #12 C3 #3 3.657 -0.046 0.144 -0.190 0.818 3.916 0.061 O1 #12 N3 #8 3.533 -0.053 0.157 -0.210 -5.263 3.776 0.068 O2 #13 C1 #1 3.438 0.042 0.363 -0.320 -9.573 3.955 0.064 O2 #13 C3 #3 3.160 0.391 0.943 -0.552 5.108 3.955 0.064 O2 #13 C4 #4 4.473 -0.044 0.013 -0.057 4.880 3.955 0.064 O2 #13 N1 #6 3.466 -0.043 0.205 -0.248 18.369 3.767 0.072 H1 #14 C1 #1 3.460 -0.012 0.077 -0.089 2.254 3.793 0.025 H1 #14 C5 #5 3.395 -0.004 0.098 -0.101 1.535 3.793 0.025 H1 #14 N2 #7 2.846 0.155 0.400 -0.245 12.293 3.526 0.030 H1 #14 N3 #8 3.881 -0.025 0.012 -0.037 8.193 3.633 0.028 H1 #14 O2 #13 3.052 -0.013 0.118 -0.131 -10.165 3.368 0.034 H2 #15 C1 #1 3.928 -0.023 0.016 -0.039 2.652 3.793 0.025 H2 #15 C2 #2 3.396 -0.004 0.097 -0.101 -1.388 3.793 0.025 H2 #15 N3 #8 3.419 -0.023 0.061 -0.084 6.963 3.633 0.028 H2 #15 N6 #11 2.826 0.075 0.285 -0.210 -4.392 3.368 0.034 H2 #15 H1 #14 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,4-DINITROPHENYL-T-BUTYL NITRONE 981051418 New Structure Name/Conformational Index: KESNEB RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2N O2 #2 O2N O3 #3 O2N O4 #4 O2N O5 #5 OXN N1 #6 NO2 N2 #7 NO2 N3 #8 N2OX C1 #9 CB C2 #10 CB C3 #11 CB C4 #12 CB C5 #13 CB C6 #14 CB C7 #15 C=N C8 #16 CR C9 #17 CR C10 #18 CR C11 #19 CR H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H13 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 O3 #3 32 O4 #4 32 O5 #5 32 N1 #6 45 N2 #7 45 N3 #8 67 C1 #9 37 C2 #10 37 C3 #11 37 C4 #12 37 C5 #13 37 C6 #14 37 C7 #15 3 C8 #16 1 C9 #17 1 C10 #18 1 C11 #19 1 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H13 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.520 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.520 O5 #5 -0.633 N1 #6 0.907 N2 #7 0.907 N3 #8 0.530 C1 #9 0.086 C2 #10 0.133 C3 #11 -0.150 C4 #12 0.133 C5 #13 -0.150 C6 #14 -0.150 C7 #15 -0.142 C8 #16 0.099 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 H1 #20 0.150 H2 #21 0.150 H3 #22 0.150 H4 #23 0.060 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 85.44381 Bond Stretching 4.08899 Angle Bending 10.94865 Out-of-Plane Bending 0.06014 Stretch-Bend 2.52715 Bond Torsion Rotatable Bonds 9.09372 Ring Bonds 0.12094 Total Torsion 9.21465 Nonbonded vdW Repulsion 83.18435 vdW Attraction -42.01165 Net vdW 41.17270 Electrostatic 17.43153 RMS gradient = 3.26E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #6 32 45 0 1.237 1.233 0.004 0.012 9.420 O2 #2 N1 #6 32 45 0 1.238 1.233 0.005 0.015 9.420 O3 #3 N2 #7 32 45 0 1.238 1.233 0.005 0.019 9.420 O4 #4 N2 #7 32 45 0 1.238 1.233 0.005 0.017 9.420 O5 #5 N3 #8 32 67 0 1.278 1.269 0.009 0.041 7.926 N1 #6 C2 #10 45 37 0 1.454 1.431 0.023 0.170 4.705 N2 #7 C4 #12 45 37 0 1.469 1.431 0.038 0.453 4.705 N3 #8 C7 #15 67 3 0 1.320 1.304 0.016 0.148 8.217 N3 #8 C8 #16 67 1 0 1.513 1.459 0.054 0.801 4.188 C1 #9 C2 #10 37 37 0 1.403 1.374 0.029 0.323 5.573 C1 #9 C6 #14 37 37 0 1.402 1.374 0.028 0.290 5.573 C1 #9 C7 #15 37 3 1 1.474 1.457 0.017 0.094 4.488 C2 #10 C3 #11 37 37 0 1.404 1.374 0.030 0.334 5.573 C3 #11 C4 #12 37 37 0 1.400 1.374 0.026 0.250 5.573 C3 #11 H1 #20 37 5 0 1.089 1.084 0.005 0.011 5.306 C4 #12 C5 #13 37 37 0 1.402 1.374 0.028 0.287 5.573 C5 #13 C6 #14 37 37 0 1.400 1.374 0.026 0.264 5.573 C5 #13 H2 #21 37 5 0 1.090 1.084 0.006 0.012 5.306 C6 #14 H3 #22 37 5 0 1.090 1.084 0.006 0.012 5.306 C7 #15 H4 #23 3 5 0 1.100 1.101 -0.001 0.000 4.650 C8 #16 C9 #17 1 1 0 1.530 1.508 0.022 0.147 4.258 C8 #16 C10 #18 1 1 0 1.535 1.508 0.027 0.219 4.258 C8 #16 C11 #19 1 1 0 1.530 1.508 0.022 0.144 4.258 C9 #17 H5 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #17 H6 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #17 H7 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #18 H8 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #18 H9 #28 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #18 H10 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #19 H11 #30 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #19 H12 #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C11 #19 H13 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 4.0890 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #6 O2 32 45 32 0 125.518 128.036 -2.518 0.208 1.467 O1 N1 #6 C2 32 45 37 0 117.706 117.857 -0.151 0.001 1.298 O2 N1 #6 C2 32 45 37 0 116.774 117.857 -1.083 0.034 1.298 O3 N2 #7 O4 32 45 32 0 124.853 128.036 -3.183 0.333 1.467 O3 N2 #7 C4 32 45 37 0 117.442 117.857 -0.415 0.005 1.298 O4 N2 #7 C4 32 45 37 0 117.706 117.857 -0.151 0.001 1.298 O5 N3 #8 C7 32 67 3 0 119.532 120.945 -1.413 0.057 1.290 O5 N3 #8 C8 32 67 1 0 118.605 119.589 -0.984 0.026 1.233 C7 N3 #8 C8 3 67 1 0 121.854 120.683 1.171 0.029 0.982 C2 C1 #9 C6 37 37 37 0 118.603 119.977 -1.374 0.028 0.669 C2 C1 #9 C7 37 37 3 1 121.405 114.475 6.930 0.800 0.798 C6 C1 #9 C7 37 37 3 1 119.844 114.475 5.369 0.485 0.798 N1 C2 #10 C1 45 37 37 0 120.931 112.337 8.594 1.695 1.114 N1 C2 #10 C3 45 37 37 0 117.431 112.337 5.094 0.611 1.114 C1 C2 #10 C3 37 37 37 0 121.635 119.977 1.658 0.040 0.669 C2 C3 #11 C4 37 37 37 0 118.703 119.977 -1.274 0.024 0.669 C2 C3 #11 H1 37 37 5 0 120.274 120.571 -0.297 0.001 0.563 C4 C3 #11 H1 37 37 5 0 121.023 120.571 0.452 0.003 0.563 N2 C4 #12 C3 45 37 37 0 119.722 112.337 7.385 1.263 1.114 N2 C4 #12 C5 45 37 37 0 119.710 112.337 7.373 1.259 1.114 C3 C4 #12 C5 37 37 37 0 120.568 119.977 0.591 0.005 0.669 C4 C5 #13 C6 37 37 37 0 119.874 119.977 -0.103 0.000 0.669 C4 C5 #13 H2 37 37 5 0 121.299 120.571 0.728 0.007 0.563 C6 C5 #13 H2 37 37 5 0 118.827 120.571 -1.744 0.038 0.563 C1 C6 #14 C5 37 37 37 0 120.607 119.977 0.630 0.006 0.669 C1 C6 #14 H3 37 37 5 0 120.830 120.571 0.259 0.001 0.563 C5 C6 #14 H3 37 37 5 0 118.563 120.571 -2.008 0.050 0.563 N3 C7 #15 C1 67 3 37 1 124.148 114.460 9.688 2.080 1.084 N3 C7 #15 H4 67 3 5 0 117.334 113.698 3.636 0.198 0.700 C1 C7 #15 H4 37 3 5 1 118.467 116.400 2.067 0.052 0.564 N3 C8 #16 C9 67 1 1 0 107.946 104.557 3.389 0.299 1.216 N3 C8 #16 C10 67 1 1 0 109.166 104.557 4.609 0.548 1.216 N3 C8 #16 C11 67 1 1 0 107.832 104.557 3.275 0.279 1.216 C9 C8 #16 C10 1 1 1 0 109.590 109.608 -0.018 0.000 0.851 C9 C8 #16 C11 1 1 1 0 112.492 109.608 2.884 0.152 0.851 C10 C8 #16 C11 1 1 1 0 109.737 109.608 0.129 0.000 0.851 C8 C9 #17 H5 1 1 5 0 112.308 110.549 1.759 0.043 0.636 C8 C9 #17 H6 1 1 5 0 110.810 110.549 0.261 0.001 0.636 C8 C9 #17 H7 1 1 5 0 111.180 110.549 0.631 0.006 0.636 H5 C9 #17 H6 5 1 5 0 107.046 108.836 -1.790 0.037 0.516 H5 C9 #17 H7 5 1 5 0 107.430 108.836 -1.406 0.023 0.516 H6 C9 #17 H7 5 1 5 0 107.846 108.836 -0.990 0.011 0.516 C8 C10 #18 H8 1 1 5 0 110.816 110.549 0.267 0.001 0.636 C8 C10 #18 H9 1 1 5 0 111.658 110.549 1.109 0.017 0.636 C8 C10 #18 H10 1 1 5 0 111.614 110.549 1.065 0.016 0.636 H8 C10 #18 H9 5 1 5 0 107.334 108.836 -1.502 0.026 0.516 H8 C10 #18 H10 5 1 5 0 107.394 108.836 -1.442 0.024 0.516 H9 C10 #18 H10 5 1 5 0 107.813 108.836 -1.023 0.012 0.516 C8 C11 #19 H11 1 1 5 0 111.190 110.549 0.641 0.006 0.636 C8 C11 #19 H12 1 1 5 0 110.810 110.549 0.261 0.001 0.636 C8 C11 #19 H13 1 1 5 0 112.272 110.549 1.723 0.041 0.636 H11 C11 #19 H12 5 1 5 0 107.853 108.836 -0.983 0.011 0.516 H11 C11 #19 H13 5 1 5 0 107.404 108.836 -1.432 0.023 0.516 H12 C11 #19 H13 5 1 5 0 107.093 108.836 -1.743 0.035 0.516 TOTAL ANGLE STRAIN ENERGY = 10.9486 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #6 O2 32 45 32 0 125.518 -2.518 0.004 -0.008 0.300 O2 N1 #6 O1 32 45 32 0 125.518 -2.518 0.005 -0.009 0.300 O1 N1 #6 C2 32 45 37 0 117.706 -0.151 0.004 0.000 0.300 C2 N1 #6 O1 37 45 32 0 117.706 -0.151 0.023 -0.003 0.300 O2 N1 #6 C2 32 45 37 0 116.774 -1.083 0.005 -0.004 0.300 C2 N1 #6 O2 37 45 32 0 116.774 -1.083 0.023 -0.019 0.300 O3 N2 #7 O4 32 45 32 0 124.853 -3.183 0.005 -0.013 0.300 O4 N2 #7 O3 32 45 32 0 124.853 -3.183 0.005 -0.012 0.300 O3 N2 #7 C4 32 45 37 0 117.442 -0.415 0.005 -0.002 0.300 C4 N2 #7 O3 37 45 32 0 117.442 -0.415 0.038 -0.012 0.300 O4 N2 #7 C4 32 45 37 0 117.706 -0.151 0.005 -0.001 0.300 C4 N2 #7 O4 37 45 32 0 117.706 -0.151 0.038 -0.004 0.300 O5 N3 #8 C7 32 67 3 0 119.532 -1.413 0.009 -0.009 0.300 C7 N3 #8 O5 3 67 32 0 119.532 -1.413 0.016 -0.017 0.300 O5 N3 #8 C8 32 67 1 0 118.605 -0.984 0.009 -0.006 0.300 C8 N3 #8 O5 1 67 32 0 118.605 -0.984 0.054 -0.040 0.300 C7 N3 #8 C8 3 67 1 0 121.854 1.171 0.016 0.014 0.300 C8 N3 #8 C7 1 67 3 0 121.854 1.171 0.054 0.048 0.300 C2 C1 #9 C6 37 37 37 0 118.603 -1.374 0.029 0.041 -0.411 C6 C1 #9 C2 37 37 37 0 118.603 -1.374 0.028 0.039 -0.411 C2 C1 #9 C7 37 37 3 1 121.405 6.930 0.029 0.110 0.217 C7 C1 #9 C2 3 37 37 1 121.405 6.930 0.017 0.054 0.179 C6 C1 #9 C7 37 37 3 1 119.844 5.369 0.028 0.081 0.217 C7 C1 #9 C6 3 37 37 1 119.844 5.369 0.017 0.042 0.179 N1 C2 #10 C1 45 37 37 0 120.931 8.594 0.023 0.149 0.300 C1 C2 #10 N1 37 37 45 0 120.931 8.594 0.029 0.189 0.300 N1 C2 #10 C3 45 37 37 0 117.431 5.094 0.023 0.088 0.300 C3 C2 #10 N1 37 37 45 0 117.431 5.094 0.030 0.114 0.300 C1 C2 #10 C3 37 37 37 0 121.635 1.658 0.029 -0.050 -0.411 C3 C2 #10 C1 37 37 37 0 121.635 1.658 0.030 -0.051 -0.411 C2 C3 #11 C4 37 37 37 0 118.703 -1.274 0.030 0.039 -0.411 C4 C3 #11 C2 37 37 37 0 118.703 -1.274 0.026 0.034 -0.411 C2 C3 #11 H1 37 37 5 0 120.274 -0.297 0.030 -0.006 0.250 H1 C3 #11 C2 5 37 37 0 120.274 -0.297 0.005 -0.001 0.279 C4 C3 #11 H1 37 37 5 0 121.023 0.452 0.026 0.007 0.250 H1 C3 #11 C4 5 37 37 0 121.023 0.452 0.005 0.002 0.279 N2 C4 #12 C3 45 37 37 0 119.722 7.385 0.038 0.211 0.300 C3 C4 #12 N2 37 37 45 0 119.722 7.385 0.026 0.142 0.300 N2 C4 #12 C5 45 37 37 0 119.710 7.373 0.038 0.211 0.300 C5 C4 #12 N2 37 37 45 0 119.710 7.373 0.028 0.153 0.300 C3 C4 #12 C5 37 37 37 0 120.568 0.591 0.026 -0.016 -0.411 C5 C4 #12 C3 37 37 37 0 120.568 0.591 0.028 -0.017 -0.411 C4 C5 #13 C6 37 37 37 0 119.874 -0.103 0.028 0.003 -0.411 C6 C5 #13 C4 37 37 37 0 119.874 -0.103 0.026 0.003 -0.411 C4 C5 #13 H2 37 37 5 0 121.299 0.728 0.028 0.013 0.250 H2 C5 #13 C4 5 37 37 0 121.299 0.728 0.006 0.003 0.279 C6 C5 #13 H2 37 37 5 0 118.827 -1.744 0.026 -0.029 0.250 H2 C5 #13 C6 5 37 37 0 118.827 -1.744 0.006 -0.007 0.279 C1 C6 #14 C5 37 37 37 0 120.607 0.630 0.028 -0.018 -0.411 C5 C6 #14 C1 37 37 37 0 120.607 0.630 0.026 -0.017 -0.411 C1 C6 #14 H3 37 37 5 0 120.830 0.259 0.028 0.004 0.250 H3 C6 #14 C1 5 37 37 0 120.830 0.259 0.006 0.001 0.279 C5 C6 #14 H3 37 37 5 0 118.563 -2.008 0.026 -0.033 0.250 H3 C6 #14 C5 5 37 37 0 118.563 -2.008 0.006 -0.008 0.279 N3 C7 #15 C1 67 3 37 1 124.148 9.688 0.016 0.117 0.300 C1 C7 #15 N3 37 3 67 1 124.148 9.688 0.017 0.127 0.300 N3 C7 #15 H4 67 3 5 0 117.334 3.636 0.016 0.044 0.300 H4 C7 #15 N3 5 3 67 0 117.334 3.636 -0.001 -0.001 0.100 C1 C7 #15 H4 37 3 5 2 118.467 2.067 0.017 0.027 0.300 H4 C7 #15 C1 5 3 37 2 118.467 2.067 -0.001 0.000 0.100 N3 C8 #16 C9 67 1 1 0 107.946 3.389 0.054 0.139 0.300 C9 C8 #16 N3 1 1 67 0 107.946 3.389 0.022 0.057 0.300 N3 C8 #16 C10 67 1 1 0 109.166 4.609 0.054 0.189 0.300 C10 C8 #16 N3 1 1 67 0 109.166 4.609 0.027 0.095 0.300 N3 C8 #16 C11 67 1 1 0 107.832 3.275 0.054 0.134 0.300 C11 C8 #16 N3 1 1 67 0 107.832 3.275 0.022 0.055 0.300 C9 C8 #16 C10 1 1 1 0 109.590 -0.018 0.022 0.000 0.206 C10 C8 #16 C9 1 1 1 0 109.590 -0.018 0.027 0.000 0.206 C9 C8 #16 C11 1 1 1 0 112.492 2.884 0.022 0.033 0.206 C11 C8 #16 C9 1 1 1 0 112.492 2.884 0.022 0.033 0.206 C10 C8 #16 C11 1 1 1 0 109.737 0.129 0.027 0.002 0.206 C11 C8 #16 C10 1 1 1 0 109.737 0.129 0.022 0.001 0.206 C8 C9 #17 H5 1 1 5 0 112.308 1.759 0.022 0.022 0.227 H5 C9 #17 C8 5 1 1 0 112.308 1.759 0.002 0.001 0.070 C8 C9 #17 H6 1 1 5 0 110.810 0.261 0.022 0.003 0.227 H6 C9 #17 C8 5 1 1 0 110.810 0.261 0.003 0.000 0.070 C8 C9 #17 H7 1 1 5 0 111.180 0.631 0.022 0.008 0.227 H7 C9 #17 C8 5 1 1 0 111.180 0.631 0.003 0.000 0.070 H5 C9 #17 H6 5 1 5 0 107.046 -1.790 0.002 -0.001 0.115 H6 C9 #17 H5 5 1 5 0 107.046 -1.790 0.003 -0.001 0.115 H5 C9 #17 H7 5 1 5 0 107.430 -1.406 0.002 -0.001 0.115 H7 C9 #17 H5 5 1 5 0 107.430 -1.406 0.003 -0.001 0.115 H6 C9 #17 H7 5 1 5 0 107.846 -0.990 0.003 -0.001 0.115 H7 C9 #17 H6 5 1 5 0 107.846 -0.990 0.003 -0.001 0.115 C8 C10 #18 H8 1 1 5 0 110.816 0.267 0.027 0.004 0.227 H8 C10 #18 C8 5 1 1 0 110.816 0.267 0.003 0.000 0.070 C8 C10 #18 H9 1 1 5 0 111.658 1.109 0.027 0.017 0.227 H9 C10 #18 C8 5 1 1 0 111.658 1.109 0.003 0.001 0.070 C8 C10 #18 H10 1 1 5 0 111.614 1.065 0.027 0.017 0.227 H10 C10 #18 C8 5 1 1 0 111.614 1.065 0.003 0.001 0.070 H8 C10 #18 H9 5 1 5 0 107.334 -1.502 0.003 -0.001 0.115 H9 C10 #18 H8 5 1 5 0 107.334 -1.502 0.003 -0.001 0.115 H8 C10 #18 H10 5 1 5 0 107.394 -1.442 0.003 -0.001 0.115 H10 C10 #18 H8 5 1 5 0 107.394 -1.442 0.003 -0.001 0.115 H9 C10 #18 H10 5 1 5 0 107.813 -1.023 0.003 -0.001 0.115 H10 C10 #18 H9 5 1 5 0 107.813 -1.023 0.003 -0.001 0.115 C8 C11 #19 H11 1 1 5 0 111.190 0.641 0.022 0.008 0.227 H11 C11 #19 C8 5 1 1 0 111.190 0.641 0.003 0.000 0.070 C8 C11 #19 H12 1 1 5 0 110.810 0.261 0.022 0.003 0.227 H12 C11 #19 C8 5 1 1 0 110.810 0.261 0.003 0.000 0.070 C8 C11 #19 H13 1 1 5 0 112.272 1.723 0.022 0.022 0.227 H13 C11 #19 C8 5 1 1 0 112.272 1.723 0.002 0.001 0.070 H11 C11 #19 H12 5 1 5 0 107.853 -0.983 0.003 -0.001 0.115 H12 C11 #19 H11 5 1 5 0 107.853 -0.983 0.003 -0.001 0.115 H11 C11 #19 H13 5 1 5 0 107.404 -1.432 0.003 -0.001 0.115 H13 C11 #19 H11 5 1 5 0 107.404 -1.432 0.002 -0.001 0.115 H12 C11 #19 H13 5 1 5 0 107.093 -1.743 0.003 -0.001 0.115 H13 C11 #19 H12 5 1 5 0 107.093 -1.743 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 2.5272 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 O2 C2 #10 32 45 32 37 0.429 0.001 0.150 O1 N1 C2 O2 #2 32 45 37 32 -0.394 0.001 0.150 O2 N1 C2 O1 #1 32 45 37 32 0.391 0.001 0.150 O3 N2 O4 C4 #12 32 45 32 37 -0.186 0.000 0.150 O3 N2 C4 O4 #4 32 45 37 32 0.172 0.000 0.150 O4 N2 C4 O3 #3 32 45 37 32 -0.172 0.000 0.150 O5 N3 C7 C8 #16 32 67 3 1 -0.968 0.001 0.070 O5 N3 C8 C7 #15 32 67 1 3 0.960 0.001 0.070 C7 N3 C8 O5 #5 3 67 1 32 -0.992 0.002 0.070 C2 C1 C6 C7 #15 37 37 37 3 -3.782 0.008 0.027 C2 C1 C7 C6 #14 37 37 3 37 3.890 0.009 0.027 C6 C1 C7 C2 #10 37 37 3 37 -3.828 0.009 0.027 N1 C2 C1 C3 #11 45 37 37 37 -0.596 0.000 0.035 N1 C2 C3 C1 #9 45 37 37 37 0.576 0.000 0.035 C1 C2 C3 N1 #6 37 37 37 45 -0.600 0.000 0.035 C2 C3 C4 H1 #20 37 37 37 5 -0.134 0.000 0.015 C2 C3 H1 C4 #12 37 37 5 37 0.136 0.000 0.015 C4 C3 H1 C2 #10 37 37 5 37 -0.137 0.000 0.015 N2 C4 C3 C5 #13 45 37 37 37 0.157 0.000 0.035 N2 C4 C5 C3 #11 45 37 37 37 -0.157 0.000 0.035 C3 C4 C5 N2 #7 37 37 37 45 0.159 0.000 0.035 C4 C5 C6 H2 #21 37 37 37 5 0.000 0.000 0.015 C4 C5 H2 C6 #14 37 37 5 37 0.000 0.000 0.015 C6 C5 H2 C4 #12 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 H3 #22 37 37 37 5 0.000 0.000 0.015 C1 C6 H3 C5 #13 37 37 5 37 0.000 0.000 0.015 C5 C6 H3 C1 #9 37 37 5 37 0.000 0.000 0.015 N3 C7 C1 H4 #23 67 3 37 5 -2.344 0.010 0.081 N3 C7 H4 C1 #9 67 3 5 37 2.184 0.008 0.081 C1 C7 H4 N3 #8 37 3 5 67 -2.207 0.009 0.081 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0601 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #6 C2 #10 C1 32 45 37 37 0 -49.044 1.027 0.000 1.800 0.000 O1 N1 #6 C2 #10 C3 32 45 37 37 0 130.284 1.047 0.000 1.800 0.000 O2 N1 #6 C2 #10 C1 32 45 37 37 0 131.397 1.013 0.000 1.800 0.000 O2 N1 #6 C2 #10 C3 32 45 37 37 0 -49.275 1.034 0.000 1.800 0.000 O3 N2 #7 C4 #12 C3 32 45 37 37 0 -5.877 0.019 0.000 1.800 0.000 O3 N2 #7 C4 #12 C5 32 45 37 37 0 174.304 0.018 0.000 1.800 0.000 O4 N2 #7 C4 #12 C3 32 45 37 37 0 173.929 0.020 0.000 1.800 0.000 O4 N2 #7 C4 #12 C5 32 45 37 37 0 -5.890 0.019 0.000 1.800 0.000 O5 N3 #8 C7 #15 C1 32 67 3 37 0 -0.065 0.000 0.000 12.000 0.000 O5 N3 #8 C7 #15 H4 32 67 3 5 0 177.295 0.027 0.000 12.000 0.000 O5 N3 #8 C8 #16 C9 32 67 1 1 0 121.242 0.000 0.000 0.000 0.000 O5 N3 #8 C8 #16 C10 32 67 1 1 0 2.184 0.000 0.000 0.000 0.000 O5 N3 #8 C8 #16 C11 32 67 1 1 0 -116.983 0.000 0.000 0.000 0.000 N1 C2 #10 C1 #9 C6 45 37 37 37 0 -179.787 0.000 0.000 7.000 0.000 N1 C2 #10 C1 #9 C7 45 37 37 3 0 -4.219 0.038 0.000 7.000 0.000 N1 C2 #10 C3 #11 C4 45 37 37 37 0 -179.428 0.001 0.000 7.000 0.000 N1 C2 #10 C3 #11 H1 45 37 37 5 0 0.417 0.000 0.000 7.000 0.000 N2 C4 #12 C3 #11 C2 45 37 37 37 0 179.778 0.000 0.000 7.000 0.000 N2 C4 #12 C3 #11 H1 45 37 37 5 0 -0.066 0.000 0.000 7.000 0.000 N2 C4 #12 C5 #13 C6 45 37 37 37 0 179.908 0.000 0.000 7.000 0.000 N2 C4 #12 C5 #13 H2 45 37 37 5 0 -0.087 0.000 0.000 7.000 0.000 N3 C7 #15 C1 #9 C2 67 3 37 37 1 137.772 1.129 0.000 2.500 0.000 N3 C7 #15 C1 #9 C6 67 3 37 37 1 -46.714 1.325 0.000 2.500 0.000 N3 C8 #16 C9 #17 H5 67 1 1 5 0 64.864 0.005 0.000 0.000 0.300 N3 C8 #16 C9 #17 H6 67 1 1 5 0 -175.472 0.004 0.000 0.000 0.300 N3 C8 #16 C9 #17 H7 67 1 1 5 0 -55.547 0.004 0.000 0.000 0.300 N3 C8 #16 C10 #18 H8 67 1 1 5 0 179.665 0.000 0.000 0.000 0.300 N3 C8 #16 C10 #18 H9 67 1 1 5 0 -60.737 0.000 0.000 0.000 0.300 N3 C8 #16 C10 #18 H10 67 1 1 5 0 60.019 0.000 0.000 0.000 0.300 N3 C8 #16 C11 #19 H11 67 1 1 5 0 55.630 0.004 0.000 0.000 0.300 N3 C8 #16 C11 #19 H12 67 1 1 5 0 175.570 0.004 0.000 0.000 0.300 N3 C8 #16 C11 #19 H13 67 1 1 5 0 -64.731 0.005 0.000 0.000 0.300 C1 C2 #10 C3 #11 C4 37 37 37 37 0 -0.105 0.000 0.000 7.000 0.000 C1 C2 #10 C3 #11 H1 37 37 37 5 0 179.741 0.000 0.000 7.000 0.000 C1 C6 #14 C5 #13 C4 37 37 37 37 0 0.744 0.001 0.000 7.000 0.000 C1 C6 #14 C5 #13 H2 37 37 37 5 0 -179.262 0.001 0.000 7.000 0.000 C1 C7 #15 N3 #8 C8 37 3 67 1 0 -178.925 0.004 0.000 12.000 0.000 C2 C1 #9 C6 #14 C5 37 37 37 37 0 -1.228 0.003 0.000 7.000 0.000 C2 C1 #9 C6 #14 H3 37 37 37 5 0 178.767 0.003 0.000 7.000 0.000 C2 C1 #9 C7 #15 H4 37 37 3 5 1 -39.561 1.014 0.000 2.500 0.000 C2 C3 #11 C4 #12 C5 37 37 37 37 0 -0.405 0.000 0.000 7.000 0.000 C3 C2 #10 C1 #9 C6 37 37 37 37 0 0.913 0.002 0.000 7.000 0.000 C3 C2 #10 C1 #9 C7 37 37 37 3 0 176.482 0.026 0.000 7.000 0.000 C3 C4 #12 C5 #13 C6 37 37 37 37 0 0.090 0.000 0.000 7.000 0.000 C3 C4 #12 C5 #13 H2 37 37 37 5 0 -179.904 0.000 0.000 7.000 0.000 C4 C5 #13 C6 #14 H3 37 37 37 5 0 -179.252 0.001 0.000 7.000 0.000 C5 C4 #12 C3 #11 H1 37 37 37 5 0 179.751 0.000 0.000 7.000 0.000 C5 C6 #14 C1 #9 C7 37 37 37 3 0 -176.867 0.021 0.000 7.000 0.000 C6 C1 #9 C7 #15 H4 37 37 3 5 1 135.953 1.208 0.000 2.500 0.000 C7 N3 #8 C8 #16 C9 3 67 1 1 0 -59.888 0.000 0.000 0.000 0.000 C7 N3 #8 C8 #16 C10 3 67 1 1 0 -178.945 0.000 0.000 0.000 0.000 C7 N3 #8 C8 #16 C11 3 67 1 1 0 61.887 0.000 0.000 0.000 0.000 C7 C1 #9 C6 #14 H3 3 37 37 5 0 3.128 0.021 0.000 7.000 0.000 C8 N3 #8 C7 #15 H4 1 67 3 5 0 -1.565 0.009 0.000 12.000 0.000 C9 C8 #16 C10 #18 H8 1 1 1 5 0 61.635 -0.016 0.639 -0.630 0.264 C9 C8 #16 C10 #18 H9 1 1 1 5 0 -178.767 0.000 0.639 -0.630 0.264 C9 C8 #16 C10 #18 H10 1 1 1 5 0 -58.011 0.036 0.639 -0.630 0.264 C9 C8 #16 C11 #19 H11 1 1 1 5 0 174.544 0.001 0.639 -0.630 0.264 C9 C8 #16 C11 #19 H12 1 1 1 5 0 -65.516 -0.064 0.639 -0.630 0.264 C9 C8 #16 C11 #19 H13 1 1 1 5 0 54.183 0.098 0.639 -0.630 0.264 C10 C8 #16 C9 #17 H5 1 1 1 5 0 -176.349 0.000 0.639 -0.630 0.264 C10 C8 #16 C9 #17 H6 1 1 1 5 0 -56.685 0.057 0.639 -0.630 0.264 C10 C8 #16 C9 #17 H7 1 1 1 5 0 63.240 -0.037 0.639 -0.630 0.264 C10 C8 #16 C11 #19 H11 1 1 1 5 0 -63.174 -0.036 0.639 -0.630 0.264 C10 C8 #16 C11 #19 H12 1 1 1 5 0 56.766 0.056 0.639 -0.630 0.264 C10 C8 #16 C11 #19 H13 1 1 1 5 0 176.466 0.000 0.639 -0.630 0.264 C11 C8 #16 C9 #17 H5 1 1 1 5 0 -53.984 0.102 0.639 -0.630 0.264 C11 C8 #16 C9 #17 H6 1 1 1 5 0 65.680 -0.066 0.639 -0.630 0.264 C11 C8 #16 C9 #17 H7 1 1 1 5 0 -174.395 0.001 0.639 -0.630 0.264 C11 C8 #16 C10 #18 H8 1 1 1 5 0 -62.358 -0.026 0.639 -0.630 0.264 C11 C8 #16 C10 #18 H9 1 1 1 5 0 57.241 0.048 0.639 -0.630 0.264 C11 C8 #16 C10 #18 H10 1 1 1 5 0 177.997 0.000 0.639 -0.630 0.264 H2 C5 #13 C6 #14 H3 5 37 37 5 0 0.743 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.2147 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 67.698 41.173 83.184 -42.012 17.432 9.094 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #8 O1 #1 3.728 -0.073 0.075 -0.148 -24.225 3.738 0.073 N3 #8 N1 #6 4.053 -0.069 0.050 -0.119 38.906 3.940 0.071 C1 #9 O1 #1 2.913 1.264 2.195 -0.931 -3.768 3.955 0.064 C1 #9 O2 #2 3.449 0.035 0.349 -0.314 -3.190 3.955 0.064 C1 #9 O5 #5 2.780 2.181 3.436 -1.255 -4.803 3.955 0.064 C1 #9 N2 #7 4.281 -0.065 0.042 -0.107 5.994 4.115 0.069 C2 #10 O3 #3 4.140 -0.060 0.036 -0.095 -5.482 3.955 0.064 C2 #10 O5 #5 4.009 -0.064 0.054 -0.118 -6.887 3.955 0.064 C2 #10 N2 #7 3.760 -0.035 0.214 -0.249 7.886 4.115 0.069 C2 #10 N3 #8 3.640 -0.020 0.243 -0.263 4.758 4.035 0.067 C3 #11 O1 #1 3.417 0.056 0.389 -0.333 5.603 3.955 0.064 C3 #11 O2 #2 2.836 1.741 2.845 -1.105 6.731 3.955 0.064 C3 #11 O3 #3 2.739 2.557 3.936 -1.380 6.966 3.955 0.064 C3 #11 O4 #4 3.582 -0.023 0.222 -0.246 5.349 3.955 0.064 C4 #12 O2 #2 4.183 -0.058 0.031 -0.089 -5.426 3.955 0.064 C4 #12 N1 #6 3.726 -0.025 0.240 -0.265 7.957 4.115 0.069 C4 #12 C1 #9 2.812 3.728 5.509 -1.781 0.998 4.193 0.068 C5 #13 O3 #3 3.582 -0.023 0.222 -0.246 5.349 3.955 0.064 C5 #13 O4 #4 2.744 2.500 3.861 -1.361 6.952 3.955 0.064 C5 #13 O5 #5 4.122 -0.060 0.038 -0.098 7.558 3.955 0.064 C5 #13 N1 #6 4.240 -0.067 0.047 -0.114 -10.531 4.115 0.069 C5 #13 N3 #8 4.423 -0.053 0.020 -0.074 -5.901 4.035 0.067 C5 #13 C2 #10 2.787 4.073 5.960 -1.886 -1.752 4.193 0.068 C6 #14 O1 #1 4.255 -0.055 0.025 -0.080 6.016 3.955 0.064 C6 #14 O4 #4 4.143 -0.060 0.035 -0.095 6.177 3.955 0.064 C6 #14 O5 #5 2.874 1.486 2.500 -1.014 10.782 3.955 0.064 C6 #14 N1 #6 3.755 -0.034 0.218 -0.252 -8.905 4.115 0.069 C6 #14 N2 #7 3.767 -0.037 0.209 -0.246 -8.876 4.115 0.069 C6 #14 N3 #8 3.055 0.922 1.736 -0.814 -6.376 4.035 0.067 C6 #14 C3 #11 2.811 3.745 5.531 -1.786 1.959 4.193 0.068 C7 #15 O1 #1 2.886 0.974 1.817 -0.843 8.363 3.823 0.068 C7 #15 O2 #2 3.903 -0.067 0.052 -0.119 6.211 3.823 0.068 C7 #15 N1 #6 2.920 1.558 2.638 -1.080 -10.814 4.006 0.070 C7 #15 C3 #11 3.804 -0.047 0.169 -0.217 1.378 4.095 0.067 C7 #15 C4 #12 4.285 -0.062 0.037 -0.099 -1.449 4.095 0.067 C7 #15 C5 #13 3.779 -0.043 0.184 -0.226 1.387 4.095 0.067 C8 #16 C1 #9 3.868 -0.058 0.129 -0.187 0.543 4.075 0.067 C8 #16 C6 #14 4.522 -0.050 0.017 -0.067 -1.079 4.075 0.067 C9 #17 O5 #5 3.437 -0.026 0.238 -0.263 0.000 3.795 0.069 C9 #17 C1 #9 4.371 -0.057 0.027 -0.084 0.000 4.075 0.067 C9 #17 C7 #15 2.988 0.976 1.817 -0.841 0.000 3.961 0.068 C10 #18 O5 #5 2.650 2.505 3.908 -1.403 0.000 3.795 0.069 C10 #18 C7 #15 3.739 -0.057 0.140 -0.198 0.000 3.961 0.068 C11 #19 O1 #1 3.910 -0.067 0.047 -0.113 0.000 3.795 0.069 C11 #19 O5 #5 3.404 -0.013 0.267 -0.280 0.000 3.795 0.069 C11 #19 C1 #9 4.367 -0.057 0.027 -0.084 0.000 4.075 0.067 C11 #19 C7 #15 3.003 0.916 1.731 -0.815 0.000 3.961 0.068 H1 #20 O1 #1 3.655 -0.028 0.012 -0.040 -6.991 3.368 0.034 H1 #20 O2 #2 2.663 0.249 0.566 -0.316 -9.548 3.368 0.034 H1 #20 O3 #3 2.451 0.782 1.319 -0.538 -10.355 3.368 0.034 H1 #20 N1 #6 2.646 0.697 1.154 -0.457 12.568 3.667 0.028 H1 #20 N2 #7 2.711 0.519 0.911 -0.392 12.272 3.667 0.028 H1 #20 C1 #9 3.434 -0.009 0.085 -0.094 0.924 3.793 0.025 H1 #20 C5 #13 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025 H1 #20 C6 #14 3.900 -0.024 0.017 -0.041 -1.891 3.793 0.025 H2 #21 O4 #4 2.463 0.736 1.257 -0.521 -10.305 3.368 0.034 H2 #21 N2 #7 2.718 0.504 0.889 -0.386 12.243 3.667 0.028 H2 #21 C1 #9 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025 H2 #21 C2 #10 3.876 -0.024 0.019 -0.043 1.687 3.793 0.025 H2 #21 C3 #11 3.427 -0.008 0.087 -0.095 -1.612 3.793 0.025 H3 #22 O5 #5 2.486 0.657 1.148 -0.491 -12.432 3.368 0.034 H3 #22 N3 #8 2.868 0.134 0.367 -0.233 9.047 3.526 0.030 H3 #22 C2 #10 3.410 -0.006 0.093 -0.098 1.436 3.793 0.025 H3 #22 C3 #11 3.900 -0.024 0.017 -0.041 -1.891 3.793 0.025 H3 #22 C4 #12 3.403 -0.005 0.095 -0.100 1.439 3.793 0.025 H3 #22 C7 #15 2.716 0.446 0.807 -0.361 -1.920 3.633 0.027 H3 #22 H2 #21 2.447 0.073 0.225 -0.152 2.244 2.970 0.022 H4 #23 O1 #1 2.747 0.143 0.402 -0.259 -3.704 3.368 0.034 H4 #23 O2 #2 3.538 -0.032 0.018 -0.050 -2.887 3.368 0.034 H4 #23 O5 #5 3.223 -0.032 0.060 -0.092 -2.890 3.368 0.034 H4 #23 N1 #6 2.785 0.365 0.695 -0.330 6.374 3.667 0.028 H4 #23 C2 #10 2.835 0.401 0.724 -0.324 0.689 3.793 0.025 H4 #23 C6 #14 3.372 0.000 0.106 -0.106 -0.655 3.793 0.025 H4 #23 C8 #16 2.642 0.573 0.988 -0.415 0.550 3.599 0.028 H4 #23 C9 #17 2.815 0.241 0.517 -0.276 0.000 3.599 0.028 H4 #23 C11 #19 2.822 0.232 0.504 -0.272 0.000 3.599 0.028 H5 #24 N3 #8 2.771 0.243 0.534 -0.291 0.000 3.526 0.030 H5 #24 C7 #15 2.790 0.309 0.613 -0.304 0.000 3.633 0.027 H5 #24 C10 #18 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H5 #24 C11 #19 2.784 0.285 0.582 -0.297 0.000 3.599 0.028 H5 #24 H4 #23 2.258 0.280 0.535 -0.255 0.000 2.970 0.022 H6 #25 N3 #8 3.429 -0.030 0.044 -0.073 0.000 3.526 0.030 H6 #25 C10 #18 2.728 0.380 0.718 -0.338 0.000 3.599 0.028 H6 #25 C11 #19 2.851 0.196 0.451 -0.254 0.000 3.599 0.028 H7 #26 O5 #5 3.382 -0.034 0.033 -0.067 0.000 3.368 0.034 H7 #26 N3 #8 2.679 0.399 0.760 -0.361 0.000 3.526 0.030 H7 #26 C7 #15 3.234 -0.001 0.116 -0.117 0.000 3.633 0.027 H7 #26 C10 #18 2.787 0.281 0.575 -0.295 0.000 3.599 0.028 H7 #26 C11 #19 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H8 #27 N3 #8 3.448 -0.030 0.041 -0.071 0.000 3.526 0.030 H8 #27 C9 #17 2.769 0.307 0.614 -0.307 0.000 3.599 0.028 H8 #27 C11 #19 2.778 0.294 0.594 -0.301 0.000 3.599 0.028 H8 #27 H6 #25 2.538 0.029 0.149 -0.120 0.000 2.970 0.022 H9 #28 O5 #5 2.595 0.370 0.744 -0.374 0.000 3.368 0.034 H9 #28 N3 #8 2.756 0.264 0.565 -0.301 0.000 3.526 0.030 H9 #28 C9 #17 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H9 #28 C11 #19 2.750 0.340 0.661 -0.321 0.000 3.599 0.028 H10 #29 O5 #5 2.613 0.334 0.691 -0.357 0.000 3.368 0.034 H10 #29 N3 #8 2.750 0.274 0.580 -0.306 0.000 3.526 0.030 H10 #29 C9 #17 2.752 0.336 0.655 -0.319 0.000 3.599 0.028 H10 #29 C11 #19 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H10 #29 H6 #25 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022 H10 #29 H7 #26 2.584 0.014 0.120 -0.107 0.000 2.970 0.022 H11 #30 O1 #1 3.643 -0.029 0.012 -0.041 0.000 3.368 0.034 H11 #30 O5 #5 3.326 -0.034 0.040 -0.075 0.000 3.368 0.034 H11 #30 N3 #8 2.677 0.402 0.765 -0.362 0.000 3.526 0.030 H11 #30 C7 #15 3.259 -0.005 0.106 -0.111 0.000 3.633 0.027 H11 #30 C9 #17 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H11 #30 C10 #18 2.789 0.277 0.571 -0.293 0.000 3.599 0.028 H11 #30 H9 #28 2.581 0.014 0.122 -0.108 0.000 2.970 0.022 H12 #31 N3 #8 3.427 -0.030 0.044 -0.073 0.000 3.526 0.030 H12 #31 C9 #17 2.850 0.198 0.453 -0.255 0.000 3.599 0.028 H12 #31 C10 #18 2.731 0.373 0.709 -0.335 0.000 3.599 0.028 H12 #31 H6 #25 2.722 -0.012 0.064 -0.076 0.000 2.970 0.022 H12 #31 H8 #27 2.549 0.024 0.141 -0.117 0.000 2.970 0.022 H12 #31 H9 #28 3.044 -0.021 0.016 -0.037 0.000 2.970 0.022 H13 #32 O1 #1 3.286 -0.034 0.047 -0.081 0.000 3.368 0.034 H13 #32 N3 #8 2.767 0.248 0.542 -0.293 0.000 3.526 0.030 H13 #32 C7 #15 2.803 0.290 0.585 -0.295 0.000 3.633 0.027 H13 #32 C9 #17 2.784 0.284 0.580 -0.296 0.000 3.599 0.028 H13 #32 C10 #18 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H13 #32 H4 #23 2.264 0.270 0.521 -0.251 0.000 2.970 0.022 H13 #32 H5 #24 2.575 0.016 0.125 -0.109 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-AMINO-4-AZIDO-1,2,5-THIADIAZOLE 981051418 New Structure Name/Conformational Index: KEWJIF RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 N5A C1 #3 C5B C2 #4 C5B N2 #5 N5A N3 #6 NC=N N4 #7 N=N N5 #8 =N= N6 #9 NAZT H1 #10 HNCN H2 #11 HNCN OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 65 C1 #3 64 C2 #4 64 N2 #5 65 N3 #6 40 N4 #7 9 N5 #8 53 N6 #9 47 H1 #10 28 H2 #11 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 N5 #8 0.000 N6 #9 0.000 H1 #10 0.000 H2 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.441 N1 #2 -0.510 C1 #3 0.372 C2 #4 0.414 N2 #5 -0.510 N3 #6 -0.883 N4 #7 -0.443 N5 #8 0.688 N6 #9 -0.370 H1 #10 0.400 H2 #11 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -24.71144 Bond Stretching 0.39702 Angle Bending 2.01612 Out-of-Plane Bending -0.43821 Stretch-Bend 0.02429 Bond Torsion Rotatable Bonds 1.76137 Ring Bonds 0.01554 Total Torsion 1.77691 Nonbonded vdW Repulsion 10.48150 vdW Attraction -6.24169 Net vdW 4.23981 Electrostatic -32.72739 RMS gradient = 5.37E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #2 44 65 0 1.674 1.684 -0.010 0.025 3.374 S1 #1 N2 #5 44 65 0 1.676 1.684 -0.008 0.017 3.374 N1 #2 C1 #3 65 64 0 1.333 1.335 -0.002 0.003 8.258 C1 #3 C2 #4 64 64 0 1.450 1.418 0.032 0.303 4.313 C1 #3 N3 #6 64 40 0 1.354 1.351 0.003 0.004 6.644 C2 #4 N2 #5 64 65 0 1.334 1.335 -0.001 0.001 8.258 C2 #4 N4 #7 64 9 1 1.405 1.396 0.009 0.033 5.458 N3 #6 H1 #10 40 28 0 1.015 1.018 -0.003 0.006 6.576 N3 #6 H2 #11 40 28 0 1.015 1.018 -0.003 0.004 6.576 N4 #7 N5 #8 9 53 0 1.243 1.242 0.001 0.001 7.291 N5 #8 N6 #9 53 47 0 1.141 1.140 0.001 0.001 12.192 TOTAL BOND STRAIN ENERGY = 0.3970 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 100.628 101.147 -0.519 0.009 1.530 S1 N1 #2 C1 44 65 64 0 105.280 103.829 1.451 0.065 1.430 N1 C1 #3 C2 65 64 64 0 113.998 113.570 0.428 0.004 0.916 N1 C1 #3 N3 65 64 40 0 122.585 129.125 -6.540 0.939 0.958 C2 C1 #3 N3 64 64 40 0 123.415 123.853 -0.438 0.004 0.928 C1 C2 #4 N2 64 64 65 0 116.037 113.570 2.467 0.120 0.916 C1 C2 #4 N4 64 64 9 1 121.542 120.924 0.618 0.008 0.959 N2 C2 #4 N4 65 64 9 1 122.394 119.529 2.865 0.194 1.098 S1 N2 #5 C2 44 65 64 0 104.050 103.829 0.221 0.002 1.430 C1 N3 #6 H1 64 40 28 0 117.056 117.057 -0.001 0.000 0.659 C1 N3 #6 H2 64 40 28 0 119.060 117.057 2.003 0.057 0.659 H1 N3 #6 H2 28 40 28 0 113.972 109.160 4.812 0.275 0.560 C2 N4 #7 N5 64 9 53 1 114.265 111.149 3.116 0.274 1.318 N4 N5 #8 N6 9 53 47 0 177.856 180.000 -2.144 0.065 0.649 TOTAL ANGLE STRAIN ENERGY = 2.0161 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 N2 65 44 65 0 100.628 -0.519 -0.010 0.004 0.300 N2 S1 #1 N1 65 44 65 0 100.628 -0.519 -0.008 0.003 0.300 S1 N1 #2 C1 44 65 64 0 105.280 1.451 -0.010 -0.030 0.816 C1 N1 #2 S1 64 65 44 0 105.280 1.451 -0.002 -0.004 0.543 N1 C1 #3 C2 65 64 64 0 113.998 0.428 -0.002 -0.001 0.403 C2 C1 #3 N1 64 64 65 0 113.998 0.428 0.032 0.003 0.079 N1 C1 #3 N3 65 64 40 0 122.585 -6.540 -0.002 0.010 0.300 N3 C1 #3 N1 40 64 65 0 122.585 -6.540 0.003 -0.015 0.300 C2 C1 #3 N3 64 64 40 0 123.415 -0.438 0.032 -0.011 0.300 N3 C1 #3 C2 40 64 64 0 123.415 -0.438 0.003 -0.001 0.300 C1 C2 #4 N2 64 64 65 0 116.037 2.467 0.032 0.016 0.079 N2 C2 #4 C1 65 64 64 0 116.037 2.467 -0.001 -0.003 0.403 C1 C2 #4 N4 64 64 9 1 121.542 0.618 0.032 0.015 0.300 N4 C2 #4 C1 9 64 64 1 121.542 0.618 0.009 0.004 0.300 N2 C2 #4 N4 65 64 9 1 122.394 2.865 -0.001 -0.003 0.300 N4 C2 #4 N2 9 64 65 1 122.394 2.865 0.009 0.020 0.300 S1 N2 #5 C2 44 65 64 0 104.050 0.221 -0.008 -0.004 0.816 C2 N2 #5 S1 64 65 44 0 104.050 0.221 -0.001 0.000 0.543 C1 N3 #6 H1 64 40 28 0 117.056 -0.001 0.003 0.000 0.300 H1 N3 #6 C1 28 40 64 0 117.056 -0.001 -0.003 0.000 0.100 C1 N3 #6 H2 64 40 28 0 119.060 2.003 0.003 0.005 0.300 H2 N3 #6 C1 28 40 64 0 119.060 2.003 -0.003 -0.001 0.100 H1 N3 #6 H2 28 40 28 0 113.972 4.812 -0.003 -0.004 0.094 H2 N3 #6 H1 28 40 28 0 113.972 4.812 -0.003 -0.003 0.094 C2 N4 #7 N5 64 9 53 2 114.265 3.116 0.009 0.022 0.300 N5 N4 #7 C2 53 9 64 2 114.265 3.116 0.001 0.003 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0243 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 N3 #6 65 64 64 40 0.334 0.000 0.040 N1 C1 N3 C2 #4 65 64 40 64 -0.362 0.000 0.040 C2 C1 N3 N1 #2 64 64 40 65 0.365 0.000 0.040 C1 C2 N2 N4 #7 64 64 65 9 1.573 0.002 0.040 C1 C2 N4 N2 #5 64 64 9 65 -1.659 0.002 0.040 N2 C2 N4 C1 #3 65 64 9 64 1.674 0.002 0.040 C1 N3 H1 H2 #11 64 40 28 28 -31.178 -0.149 -0.007 C1 N3 H2 H1 #10 64 40 28 28 31.833 -0.156 -0.007 H1 N3 H2 C1 #3 28 40 28 64 -30.302 -0.141 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4382 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #2 C1 #3 C2 44 65 64 64 0 -0.311 0.000 0.000 7.000 0.000 S1 N1 #2 C1 #3 N3 44 65 64 40 0 -179.915 0.000 0.000 7.000 0.000 S1 N2 #5 C2 #4 C1 44 65 64 64 0 0.736 0.001 0.000 7.000 0.000 S1 N2 #5 C2 #4 N4 44 65 64 9 0 178.873 0.003 0.000 7.000 0.000 N1 S1 #1 N2 #5 C2 65 44 65 64 0 -0.814 0.001 0.000 7.000 0.000 N1 C1 #3 C2 #4 N2 65 64 64 65 0 -0.305 0.000 0.000 7.000 0.000 N1 C1 #3 C2 #4 N4 65 64 64 9 0 -178.459 0.005 0.000 7.000 0.000 N1 C1 #3 N3 #6 H1 65 64 40 28 0 16.622 0.295 0.000 3.600 0.000 N1 C1 #3 N3 #6 H2 65 64 40 28 0 160.305 0.409 0.000 3.600 0.000 C1 N1 #2 S1 #1 N2 64 65 44 65 0 0.665 0.001 0.000 7.000 0.000 C1 C2 #4 N4 #7 N5 64 64 9 53 1 -162.665 0.160 0.000 1.800 0.000 C2 C1 #3 N3 #6 H1 64 64 40 28 0 -162.945 0.310 0.000 3.600 0.000 C2 C1 #3 N3 #6 H2 64 64 40 28 0 -19.262 0.392 0.000 3.600 0.000 N2 C2 #4 C1 #3 N3 65 64 64 40 0 179.295 0.001 0.000 7.000 0.000 N2 C2 #4 N4 #7 N5 65 64 9 53 1 19.299 0.197 0.000 1.800 0.000 N3 C1 #3 C2 #4 N4 40 64 64 9 0 1.141 0.003 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.7769 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -26.726 4.240 10.481 -6.242 -32.727 1.761 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #6 S1 #1 3.723 -0.017 0.521 -0.538 -25.728 4.162 0.130 N3 #6 N2 #5 3.627 -0.054 0.174 -0.228 30.469 3.890 0.072 N4 #7 S1 #1 3.758 -0.057 0.406 -0.464 -12.785 4.127 0.126 N4 #7 N1 #2 3.643 -0.063 0.140 -0.203 15.218 3.841 0.072 N4 #7 N3 #6 2.932 0.883 1.710 -0.828 32.664 3.841 0.072 N5 #8 S1 #1 4.267 -0.127 0.095 -0.221 23.359 4.162 0.130 N5 #8 C1 #3 3.555 0.026 0.345 -0.320 17.667 4.055 0.068 N5 #8 N2 #5 2.658 3.293 4.977 -1.684 -32.236 3.890 0.072 N5 #8 N3 #6 4.133 -0.064 0.033 -0.097 -48.222 3.890 0.072 N6 #9 S1 #1 4.997 -0.066 0.012 -0.078 -10.745 4.162 0.130 N6 #9 C1 #3 4.624 -0.045 0.012 -0.057 -9.774 4.055 0.068 N6 #9 C2 #4 3.243 0.405 0.984 -0.579 -11.579 4.055 0.068 N6 #9 N2 #5 3.344 0.077 0.463 -0.386 18.444 3.890 0.072 H1 #10 N1 #2 2.559 -0.017 0.021 -0.039 -19.451 2.602 0.017 H1 #10 C2 #4 3.348 -0.031 0.039 -0.070 12.133 3.403 0.031 H2 #11 C2 #4 2.688 0.231 0.520 -0.289 15.056 3.403 0.031 H2 #11 N4 #7 2.644 -0.017 0.012 -0.029 -21.841 2.561 0.018 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: POTASSIUM HYDROGEN DIFORMATE (NEUTRON STUDY) 981051418 New Structure Name/Conformational Index: KHDFRM11 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O3 #1 OC=O O4 #2 O=CO C2 #3 COO H2 #4 HC H3 #5 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O3 #1 6 O4 #2 7 C2 #3 3 H2 #4 5 H3 #5 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O3 #1 0.000 O4 #2 0.000 C2 #3 0.000 H2 #4 0.000 H3 #5 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O3 #1 -0.650 O4 #2 -0.570 C2 #3 0.660 H2 #4 0.060 H3 #5 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -20.67991 Bond Stretching 0.06635 Angle Bending 0.16327 Out-of-Plane Bending 0.00000 Stretch-Bend -0.05482 Bond Torsion Rotatable Bonds -1.81700 Ring Bonds 0.00000 Total Torsion -1.81700 Nonbonded vdW Repulsion 0.55325 vdW Attraction -0.26653 Net vdW 0.28671 Electrostatic -19.32442 RMS gradient = 2.94E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O3 #1 C2 #3 6 3 0 1.346 1.355 -0.009 0.032 5.801 O3 #1 H3 #5 6 24 0 0.976 0.981 -0.005 0.013 7.403 O4 #2 C2 #3 7 3 0 1.217 1.222 -0.005 0.022 12.950 C2 #3 H2 #4 3 5 0 1.101 1.101 0.000 0.000 4.650 TOTAL BOND STRAIN ENERGY = 0.0664 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O3 #1 H3 3 6 24 0 111.959 111.948 0.011 0.000 0.583 O3 C2 #3 O4 6 3 7 0 124.317 124.425 -0.108 0.000 1.155 O3 C2 #3 H2 6 3 5 0 111.119 108.253 2.866 0.145 0.819 O4 C2 #3 H2 7 3 5 0 124.563 123.439 1.124 0.018 0.670 TOTAL ANGLE STRAIN ENERGY = 0.1633 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O3 #1 H3 3 6 24 0 111.959 0.011 -0.009 0.000 0.215 H3 O3 #1 C2 24 6 3 0 111.959 0.011 -0.005 0.000 0.064 O3 C2 #3 O4 6 3 7 0 124.317 -0.108 -0.009 0.001 0.494 O4 C2 #3 O3 7 3 6 0 124.317 -0.108 -0.005 0.001 0.578 O3 C2 #3 H2 6 3 5 0 111.119 2.866 -0.009 -0.046 0.734 H2 C2 #3 O3 5 3 6 0 111.119 2.866 0.000 0.000 0.174 O4 C2 #3 H2 7 3 5 0 124.563 1.124 -0.005 -0.011 0.805 H2 C2 #3 O4 5 3 7 0 124.563 1.124 0.000 0.000 0.032 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0548 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 C2 O4 H2 #4 6 3 7 5 0.000 0.000 0.119 O3 C2 H2 O4 #2 6 3 5 7 0.000 0.000 0.119 O4 C2 H2 O3 #1 7 3 5 6 0.000 0.000 0.119 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O4 C2 #3 O3 #1 H3 7 3 6 24 0 179.998 0.000 1.662 6.152 -0.058 H2 C2 #3 O3 #1 H3 5 3 6 24 0 -0.003 -1.817 -2.285 4.737 0.468 TOTAL TORSION STRAIN ENERGY = -1.8170 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -20.855 0.287 0.553 -0.267 -19.324 -1.817 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H3 #5 H2 #4 2.112 0.294 0.552 -0.258 3.456 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-METHYL-3-(2-NITROAMIDINO)-1,1-TETRAMETHYLENEISOTHIOUREA 981051418 New Structure Name/Conformational Index: KIBDII RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 8 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=C C1 #2 C=N N2 #3 N=C C2 #4 C=N S1 #5 S C3 #6 CR N3 #7 NC=N N4 #8 NC=N C4 #9 CR C5 #10 CR C6 #11 CR C7 #12 CR N5 #13 NO2 O1 #14 O2N O2 #15 O2N H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HNCN H5 #20 HNCN H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 C1 #2 3 N2 #3 9 C2 #4 3 S1 #5 15 C3 #6 1 N3 #7 40 N4 #8 40 C4 #9 1 C5 #10 1 C6 #11 1 C7 #12 1 N5 #13 45 O1 #14 32 O2 #15 32 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 28 H5 #20 28 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 S1 #5 0.000 C3 #6 0.000 N3 #7 0.000 N4 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 N5 #13 0.000 O1 #14 0.000 O2 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.496 C1 #2 0.711 N2 #3 -0.661 C2 #4 0.641 S1 #5 -0.371 C3 #6 0.230 N3 #7 -0.850 N4 #8 -0.788 C4 #9 0.369 C5 #10 0.000 C6 #11 0.000 C7 #12 0.369 N5 #13 1.086 O1 #14 -0.520 O2 #15 -0.520 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.400 H5 #20 0.400 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -145.90464 Bond Stretching 0.77470 Angle Bending 15.60389 Out-of-Plane Bending -0.95921 Stretch-Bend -0.27827 Bond Torsion Rotatable Bonds 13.17132 Ring Bonds -1.57695 Total Torsion 11.59438 Nonbonded vdW Repulsion 46.37414 vdW Attraction -27.27359 Net vdW 19.10055 Electrostatic -191.74066 RMS gradient = 2.78E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 9 3 0 1.289 1.290 -0.001 0.000 10.077 N1 #1 N5 #13 9 45 0 1.335 1.329 0.006 0.013 4.857 C1 #2 N2 #3 3 9 1 1.363 1.364 -0.001 0.000 6.273 C1 #2 N3 #7 3 40 0 1.368 1.370 -0.002 0.002 6.110 N2 #3 C2 #4 9 3 0 1.303 1.290 0.013 0.116 10.077 C2 #4 S1 #5 3 15 0 1.769 1.748 0.021 0.107 3.536 C2 #4 N4 #8 3 40 0 1.381 1.370 0.011 0.052 6.110 S1 #5 C3 #6 15 1 0 1.805 1.805 0.000 0.000 2.893 C3 #6 H1 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #6 H2 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #6 H3 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 N3 #7 H4 #19 40 28 0 1.019 1.018 0.001 0.000 6.576 N3 #7 H5 #20 40 28 0 1.014 1.018 -0.004 0.008 6.576 N4 #8 C4 #9 40 1 0 1.459 1.446 0.013 0.063 4.922 N4 #8 C7 #12 40 1 0 1.463 1.446 0.017 0.104 4.922 C4 #9 C5 #10 1 1 0 1.525 1.508 0.017 0.084 4.258 C4 #9 H6 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #9 H7 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #10 C6 #11 1 1 0 1.516 1.508 0.008 0.021 4.258 C5 #10 H8 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #10 H9 #24 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #11 C7 #12 1 1 0 1.525 1.508 0.017 0.086 4.258 C6 #11 H10 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #11 H11 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #12 H12 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #12 H13 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 N5 #13 O1 #14 45 32 0 1.238 1.233 0.005 0.015 9.420 N5 #13 O2 #15 45 32 0 1.244 1.233 0.011 0.083 9.420 TOTAL BOND STRAIN ENERGY = 0.7747 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 N5 3 9 45 0 116.397 109.796 6.601 1.247 1.369 N1 C1 #2 N2 9 3 9 1 115.734 120.094 -4.360 0.480 1.119 N1 C1 #2 N3 9 3 40 0 129.543 128.078 1.465 0.039 0.844 N2 C1 #2 N3 9 3 40 1 114.606 124.152 -9.546 2.169 1.018 C1 N2 #3 C2 3 9 3 1 120.759 111.488 9.271 2.122 1.204 N2 C2 #4 S1 9 3 15 0 122.855 119.679 3.176 0.224 1.036 N2 C2 #4 N4 9 3 40 0 120.442 128.078 -7.636 1.136 0.844 S1 C2 #4 N4 15 3 40 0 116.697 117.388 -0.691 0.011 1.066 C2 S1 #5 C3 3 15 1 0 98.176 97.326 0.850 0.021 1.325 S1 C3 #6 H1 15 1 5 0 109.265 109.609 -0.344 0.001 0.576 S1 C3 #6 H2 15 1 5 0 110.857 109.609 1.248 0.019 0.576 S1 C3 #6 H3 15 1 5 0 110.598 109.609 0.989 0.012 0.576 H1 C3 #6 H2 5 1 5 0 108.471 108.836 -0.365 0.002 0.516 H1 C3 #6 H3 5 1 5 0 108.493 108.836 -0.343 0.001 0.516 H2 C3 #6 H3 5 1 5 0 109.097 108.836 0.261 0.001 0.516 C1 N3 #7 H4 3 40 28 0 113.702 114.808 -1.106 0.019 0.700 C1 N3 #7 H5 3 40 28 0 111.198 114.808 -3.610 0.205 0.700 H4 N3 #7 H5 28 40 28 0 111.655 109.160 2.495 0.075 0.560 C2 N4 #8 C4 3 40 1 0 126.481 118.319 8.162 1.387 1.007 C2 N4 #8 C7 3 40 1 0 121.543 118.319 3.224 0.224 1.007 C4 N4 #8 C7 1 40 1 0 110.548 113.703 -3.155 0.237 1.064 N4 C4 #9 C5 40 1 1 0 104.126 108.678 -4.552 0.530 1.130 N4 C4 #9 H6 40 1 5 0 112.669 109.870 2.799 0.121 0.719 N4 C4 #9 H7 40 1 5 0 110.132 109.870 0.262 0.001 0.719 C5 C4 #9 H6 1 1 5 0 110.142 110.549 -0.407 0.002 0.636 C5 C4 #9 H7 1 1 5 0 110.296 110.549 -0.253 0.001 0.636 H6 C4 #9 H7 5 1 5 0 109.380 108.836 0.544 0.003 0.516 C4 C5 #10 C6 1 1 1 0 102.635 109.608 -6.973 0.951 0.851 C4 C5 #10 H8 1 1 5 0 112.556 110.549 2.007 0.055 0.636 C4 C5 #10 H9 1 1 5 0 110.191 110.549 -0.358 0.002 0.636 C6 C5 #10 H8 1 1 5 0 113.001 110.549 2.452 0.082 0.636 C6 C5 #10 H9 1 1 5 0 110.017 110.549 -0.532 0.004 0.636 H8 C5 #10 H9 5 1 5 0 108.359 108.836 -0.477 0.003 0.516 C5 C6 #11 C7 1 1 1 0 102.975 109.608 -6.633 0.859 0.851 C5 C6 #11 H10 1 1 5 0 113.034 110.549 2.485 0.085 0.636 C5 C6 #11 H11 1 1 5 0 109.947 110.549 -0.602 0.005 0.636 C7 C6 #11 H10 1 1 5 0 112.539 110.549 1.990 0.054 0.636 C7 C6 #11 H11 1 1 5 0 110.047 110.549 -0.502 0.004 0.636 H10 C6 #11 H11 5 1 5 0 108.228 108.836 -0.608 0.004 0.516 N4 C7 #12 C6 40 1 1 0 104.675 108.678 -4.003 0.408 1.130 N4 C7 #12 H12 40 1 5 0 112.720 109.870 2.850 0.125 0.719 N4 C7 #12 H13 40 1 5 0 109.422 109.870 -0.448 0.003 0.719 C6 C7 #12 H12 1 1 5 0 110.237 110.549 -0.312 0.001 0.636 C6 C7 #12 H13 1 1 5 0 110.805 110.549 0.256 0.001 0.636 H12 C7 #12 H13 5 1 5 0 108.941 108.836 0.105 0.000 0.516 N1 N5 #13 O1 9 45 32 0 117.983 123.850 -5.867 1.052 1.339 N1 N5 #13 O2 9 45 32 0 119.635 123.850 -4.215 0.537 1.339 O1 N5 #13 O2 32 45 32 0 122.365 128.036 -5.671 1.075 1.467 TOTAL ANGLE STRAIN ENERGY = 15.6039 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 N5 3 9 45 0 116.397 6.601 -0.001 -0.003 0.300 N5 N1 #1 C1 45 9 3 0 116.397 6.601 0.006 0.031 0.300 N1 C1 #2 N2 9 3 9 1 115.734 -4.360 -0.001 0.002 0.300 N2 C1 #2 N1 9 3 9 1 115.734 -4.360 -0.001 0.003 0.300 N1 C1 #2 N3 9 3 40 0 129.543 1.465 -0.001 -0.001 0.680 N3 C1 #2 N1 40 3 9 0 129.543 1.465 -0.002 -0.002 0.260 N2 C1 #2 N3 9 3 40 1 114.606 -9.546 -0.001 0.006 0.300 N3 C1 #2 N2 40 3 9 1 114.606 -9.546 -0.002 0.015 0.300 C1 N2 #3 C2 3 9 3 1 120.759 9.271 -0.001 -0.006 0.300 C2 N2 #3 C1 3 9 3 1 120.759 9.271 0.013 0.089 0.300 N2 C2 #4 S1 9 3 15 0 122.855 3.176 0.013 0.031 0.300 S1 C2 #4 N2 15 3 9 0 122.855 3.176 0.021 0.084 0.500 N2 C2 #4 N4 9 3 40 0 120.442 -7.636 0.013 -0.167 0.680 N4 C2 #4 N2 40 3 9 0 120.442 -7.636 0.011 -0.055 0.260 S1 C2 #4 N4 15 3 40 0 116.697 -0.691 0.021 -0.018 0.500 N4 C2 #4 S1 40 3 15 0 116.697 -0.691 0.011 -0.006 0.300 C2 S1 #5 C3 3 15 1 0 98.176 0.850 0.021 0.013 0.300 C3 S1 #5 C2 1 15 3 0 98.176 0.850 0.000 0.000 0.300 S1 C3 #6 H1 15 1 5 0 109.265 -0.344 0.000 0.000 0.255 H1 C3 #6 S1 5 1 15 0 109.265 -0.344 0.000 0.000 0.018 S1 C3 #6 H2 15 1 5 0 110.857 1.248 0.000 0.000 0.255 H2 C3 #6 S1 5 1 15 0 110.857 1.248 0.000 0.000 0.018 S1 C3 #6 H3 15 1 5 0 110.598 0.989 0.000 0.000 0.255 H3 C3 #6 S1 5 1 15 0 110.598 0.989 0.000 0.000 0.018 H1 C3 #6 H2 5 1 5 0 108.471 -0.365 0.000 0.000 0.115 H2 C3 #6 H1 5 1 5 0 108.471 -0.365 0.000 0.000 0.115 H1 C3 #6 H3 5 1 5 0 108.493 -0.343 0.000 0.000 0.115 H3 C3 #6 H1 5 1 5 0 108.493 -0.343 0.000 0.000 0.115 H2 C3 #6 H3 5 1 5 0 109.097 0.261 0.000 0.000 0.115 H3 C3 #6 H2 5 1 5 0 109.097 0.261 0.000 0.000 0.115 C1 N3 #7 H4 3 40 28 0 113.702 -1.106 -0.002 0.001 0.228 H4 N3 #7 C1 28 40 3 0 113.702 -1.106 0.001 0.000 0.104 C1 N3 #7 H5 3 40 28 0 111.198 -3.610 -0.002 0.004 0.228 H5 N3 #7 C1 28 40 3 0 111.198 -3.610 -0.004 0.004 0.104 H4 N3 #7 H5 28 40 28 0 111.655 2.495 0.001 0.000 0.094 H5 N3 #7 H4 28 40 28 0 111.655 2.495 -0.004 -0.002 0.094 C2 N4 #8 C4 3 40 1 0 126.481 8.162 0.011 0.068 0.300 C4 N4 #8 C2 1 40 3 0 126.481 8.162 0.013 0.083 0.300 C2 N4 #8 C7 3 40 1 0 121.543 3.224 0.011 0.027 0.300 C7 N4 #8 C2 1 40 3 0 121.543 3.224 0.017 0.042 0.300 C4 N4 #8 C7 1 40 1 0 110.548 -3.155 0.013 -0.032 0.300 C7 N4 #8 C4 1 40 1 0 110.548 -3.155 0.017 -0.042 0.300 N4 C4 #9 C5 40 1 1 0 104.126 -4.552 0.013 -0.046 0.300 C5 C4 #9 N4 1 1 40 0 104.126 -4.552 0.017 -0.058 0.300 N4 C4 #9 H6 40 1 5 0 112.669 2.799 0.013 0.032 0.335 H6 C4 #9 N4 5 1 40 0 112.669 2.799 0.001 0.000 0.023 N4 C4 #9 H7 40 1 5 0 110.132 0.262 0.013 0.003 0.335 H7 C4 #9 N4 5 1 40 0 110.132 0.262 0.003 0.000 0.023 C5 C4 #9 H6 1 1 5 0 110.142 -0.407 0.017 -0.004 0.227 H6 C4 #9 C5 5 1 1 0 110.142 -0.407 0.001 0.000 0.070 C5 C4 #9 H7 1 1 5 0 110.296 -0.253 0.017 -0.002 0.227 H7 C4 #9 C5 5 1 1 0 110.296 -0.253 0.003 0.000 0.070 H6 C4 #9 H7 5 1 5 0 109.380 0.544 0.001 0.000 0.115 H7 C4 #9 H6 5 1 5 0 109.380 0.544 0.003 0.000 0.115 C4 C5 #10 C6 1 1 1 0 102.635 -6.973 0.017 -0.061 0.206 C6 C5 #10 C4 1 1 1 0 102.635 -6.973 0.008 -0.030 0.206 C4 C5 #10 H8 1 1 5 0 112.556 2.007 0.017 0.019 0.227 H8 C5 #10 C4 5 1 1 0 112.556 2.007 0.000 0.000 0.070 C4 C5 #10 H9 1 1 5 0 110.191 -0.358 0.017 -0.003 0.227 H9 C5 #10 C4 5 1 1 0 110.191 -0.358 0.004 0.000 0.070 C6 C5 #10 H8 1 1 5 0 113.001 2.452 0.008 0.012 0.227 H8 C5 #10 C6 5 1 1 0 113.001 2.452 0.000 0.000 0.070 C6 C5 #10 H9 1 1 5 0 110.017 -0.532 0.008 -0.003 0.227 H9 C5 #10 C6 5 1 1 0 110.017 -0.532 0.004 0.000 0.070 H8 C5 #10 H9 5 1 5 0 108.359 -0.477 0.000 0.000 0.115 H9 C5 #10 H8 5 1 5 0 108.359 -0.477 0.004 -0.001 0.115 C5 C6 #11 C7 1 1 1 0 102.975 -6.633 0.008 -0.028 0.206 C7 C6 #11 C5 1 1 1 0 102.975 -6.633 0.017 -0.059 0.206 C5 C6 #11 H10 1 1 5 0 113.034 2.485 0.008 0.012 0.227 H10 C6 #11 C5 5 1 1 0 113.034 2.485 0.001 0.000 0.070 C5 C6 #11 H11 1 1 5 0 109.947 -0.602 0.008 -0.003 0.227 H11 C6 #11 C5 5 1 1 0 109.947 -0.602 0.004 0.000 0.070 C7 C6 #11 H10 1 1 5 0 112.539 1.990 0.017 0.019 0.227 H10 C6 #11 C7 5 1 1 0 112.539 1.990 0.001 0.000 0.070 C7 C6 #11 H11 1 1 5 0 110.047 -0.502 0.017 -0.005 0.227 H11 C6 #11 C7 5 1 1 0 110.047 -0.502 0.004 0.000 0.070 H10 C6 #11 H11 5 1 5 0 108.228 -0.608 0.001 0.000 0.115 H11 C6 #11 H10 5 1 5 0 108.228 -0.608 0.004 -0.001 0.115 N4 C7 #12 C6 40 1 1 0 104.675 -4.003 0.017 -0.053 0.300 C6 C7 #12 N4 1 1 40 0 104.675 -4.003 0.017 -0.052 0.300 N4 C7 #12 H12 40 1 5 0 112.720 2.850 0.017 0.042 0.335 H12 C7 #12 N4 5 1 40 0 112.720 2.850 0.002 0.000 0.023 N4 C7 #12 H13 40 1 5 0 109.422 -0.448 0.017 -0.007 0.335 H13 C7 #12 N4 5 1 40 0 109.422 -0.448 0.003 0.000 0.023 C6 C7 #12 H12 1 1 5 0 110.237 -0.312 0.017 -0.003 0.227 H12 C7 #12 C6 5 1 1 0 110.237 -0.312 0.002 0.000 0.070 C6 C7 #12 H13 1 1 5 0 110.805 0.256 0.017 0.002 0.227 H13 C7 #12 C6 5 1 1 0 110.805 0.256 0.003 0.000 0.070 H12 C7 #12 H13 5 1 5 0 108.941 0.105 0.002 0.000 0.115 H13 C7 #12 H12 5 1 5 0 108.941 0.105 0.003 0.000 0.115 N1 N5 #13 O1 9 45 32 0 117.983 -5.867 0.006 -0.027 0.300 O1 N5 #13 N1 32 45 9 0 117.983 -5.867 0.005 -0.021 0.300 N1 N5 #13 O2 9 45 32 0 119.635 -4.215 0.006 -0.020 0.300 O2 N5 #13 N1 32 45 9 0 119.635 -4.215 0.011 -0.036 0.300 O1 N5 #13 O2 32 45 32 0 122.365 -5.671 0.005 -0.020 0.300 O2 N5 #13 O1 32 45 32 0 122.365 -5.671 0.011 -0.048 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2783 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N2 N3 #7 9 3 9 40 -3.234 0.030 0.130 N1 C1 N3 N2 #3 9 3 40 9 3.779 0.041 0.130 N2 C1 N3 N1 #1 9 3 40 9 -3.205 0.029 0.130 N2 C2 S1 N4 #8 9 3 15 40 0.788 0.002 0.130 N2 C2 N4 S1 #5 9 3 40 15 -0.767 0.002 0.130 S1 C2 N4 N2 #3 15 3 40 9 0.741 0.002 0.130 C1 N3 H4 H5 #20 3 40 28 28 48.082 -0.355 -0.007 C1 N3 H5 H4 #19 3 40 28 28 -46.952 -0.338 -0.007 H4 N3 H5 C1 #2 28 40 28 3 47.144 -0.341 -0.007 C2 N4 C4 C7 #12 3 40 1 1 -12.708 -0.018 -0.005 C2 N4 C7 C4 #9 3 40 1 1 11.978 -0.016 -0.005 C4 N4 C7 C2 #4 1 40 1 3 -10.888 -0.013 -0.005 N1 N5 O1 O2 #15 9 45 32 32 1.268 0.005 0.150 N1 N5 O2 O1 #14 9 45 32 32 -1.289 0.005 0.150 O1 N5 O2 N1 #1 32 45 32 9 1.326 0.006 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9592 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 9 3 9 3 1 -79.037 1.735 0.000 1.800 0.000 N1 C1 #2 N3 #7 H4 9 3 40 28 0 -27.715 2.122 1.496 4.369 -0.417 N1 C1 #2 N3 #7 H5 9 3 40 28 0 -154.766 0.708 1.496 4.369 -0.417 C1 N1 #1 N5 #13 O1 3 9 45 32 0 -130.001 1.056 0.000 1.800 0.000 C1 N1 #1 N5 #13 O2 3 9 45 32 0 51.459 1.101 0.000 1.800 0.000 C1 N2 #3 C2 #4 S1 3 9 3 15 0 -3.748 0.068 0.000 16.000 0.000 C1 N2 #3 C2 #4 N4 3 9 3 40 0 177.165 0.039 0.000 16.000 0.000 N2 C1 #2 N1 #1 N5 9 3 9 45 0 -179.328 0.002 0.000 16.000 0.000 N2 C1 #2 N3 #7 H4 9 3 40 28 2 148.128 1.004 0.000 3.600 0.000 N2 C1 #2 N3 #7 H5 9 3 40 28 2 21.077 0.466 0.000 3.600 0.000 N2 C2 #4 S1 #5 C3 9 3 15 1 0 -89.369 1.423 0.000 1.423 0.000 N2 C2 #4 N4 #8 C4 9 3 40 1 0 -171.440 0.086 0.000 3.900 0.000 N2 C2 #4 N4 #8 C7 9 3 40 1 0 -6.398 0.048 0.000 3.900 0.000 C2 N2 #3 C1 #2 N3 3 9 3 40 1 104.521 1.687 0.000 1.800 0.000 C2 S1 #5 C3 #6 H1 3 15 1 5 0 -178.924 0.000 0.000 0.000 0.400 C2 S1 #5 C3 #6 H2 3 15 1 5 0 61.583 0.001 0.000 0.000 0.400 C2 S1 #5 C3 #6 H3 3 15 1 5 0 -59.563 0.000 0.000 0.000 0.400 C2 N4 #8 C4 #9 C5 3 40 1 1 0 -177.881 0.001 0.000 0.000 0.250 C2 N4 #8 C4 #9 H6 3 40 1 5 0 -58.546 0.000 0.000 0.000 0.250 C2 N4 #8 C4 #9 H7 3 40 1 5 0 63.875 0.003 0.000 0.000 0.250 C2 N4 #8 C7 #12 C6 3 40 1 1 0 -158.674 0.070 0.000 0.000 0.250 C2 N4 #8 C7 #12 H12 3 40 1 5 0 -38.852 0.069 0.000 0.000 0.250 C2 N4 #8 C7 #12 H13 3 40 1 5 0 82.533 0.077 0.000 0.000 0.250 S1 C2 #4 N4 #8 C4 15 3 40 1 0 9.420 0.104 0.000 3.900 0.000 S1 C2 #4 N4 #8 C7 15 3 40 1 0 174.462 0.036 0.000 3.900 0.000 C3 S1 #5 C2 #4 N4 1 15 3 40 0 89.750 1.423 0.000 1.423 0.000 N3 C1 #2 N1 #1 N5 40 3 9 45 0 -3.524 0.060 0.000 16.000 0.000 N4 C4 #9 C5 #10 C6 40 1 1 1 5 -33.562 0.550 0.200 -0.800 1.500 N4 C4 #9 C5 #10 H8 40 1 1 5 0 -155.345 0.109 0.000 0.000 0.300 N4 C4 #9 C5 #10 H9 40 1 1 5 0 83.581 0.101 0.000 0.000 0.300 N4 C7 #12 C6 #11 C5 40 1 1 1 5 -29.342 0.771 0.200 -0.800 1.500 N4 C7 #12 C6 #11 H10 40 1 1 5 0 -151.371 0.139 0.000 0.000 0.300 N4 C7 #12 C6 #11 H11 40 1 1 5 0 87.836 0.133 0.000 0.000 0.300 C4 N4 #8 C7 #12 C6 1 40 1 1 5 8.521 0.282 0.000 0.000 0.297 C4 N4 #8 C7 #12 H12 1 40 1 5 0 128.343 0.238 0.000 0.000 0.250 C4 N4 #8 C7 #12 H13 1 40 1 5 0 -110.273 0.234 0.000 0.000 0.250 C4 C5 #10 C6 #11 C7 1 1 1 1 5 38.577 0.234 0.144 -0.547 1.126 C4 C5 #10 C6 #11 H10 1 1 1 5 0 160.272 0.011 0.639 -0.630 0.264 C4 C5 #10 C6 #11 H11 1 1 1 5 0 -78.671 -0.165 0.639 -0.630 0.264 C5 C4 #9 N4 #8 C7 1 1 40 1 5 15.706 0.250 0.000 0.000 0.297 C5 C6 #11 C7 #12 H12 1 1 1 5 0 -150.813 0.017 0.639 -0.630 0.264 C5 C6 #11 C7 #12 H13 1 1 1 5 0 88.513 -0.180 0.639 -0.630 0.264 C6 C5 #10 C4 #9 H6 1 1 1 5 0 -154.601 0.015 0.639 -0.630 0.264 C6 C5 #10 C4 #9 H7 1 1 1 5 0 84.569 -0.180 0.639 -0.630 0.264 C7 N4 #8 C4 #9 H6 1 40 1 5 0 135.041 0.213 0.000 0.000 0.250 C7 N4 #8 C4 #9 H7 1 40 1 5 0 -102.538 0.201 0.000 0.000 0.250 C7 C6 #11 C5 #10 H8 1 1 1 5 0 160.058 0.012 0.639 -0.630 0.264 C7 C6 #11 C5 #10 H9 1 1 1 5 0 -78.689 -0.165 0.639 -0.630 0.264 H6 C4 #9 C5 #10 H8 5 1 1 5 0 83.615 -1.106 0.284 -1.386 0.314 H6 C4 #9 C5 #10 H9 5 1 1 5 0 -37.459 -0.161 0.284 -1.386 0.314 H7 C4 #9 C5 #10 H8 5 1 1 5 0 -37.215 -0.153 0.284 -1.386 0.314 H7 C4 #9 C5 #10 H9 5 1 1 5 0 -158.288 -0.089 0.284 -1.386 0.314 H8 C5 #10 C6 #11 H10 5 1 1 5 0 -78.248 -1.091 0.284 -1.386 0.314 H8 C5 #10 C6 #11 H11 5 1 1 5 0 42.810 -0.334 0.284 -1.386 0.314 H9 C5 #10 C6 #11 H10 5 1 1 5 0 43.005 -0.341 0.284 -1.386 0.314 H9 C5 #10 C6 #11 H11 5 1 1 5 0 164.063 -0.047 0.284 -1.386 0.314 H10 C6 #11 C7 #12 H12 5 1 1 5 0 87.158 -1.100 0.284 -1.386 0.314 H10 C6 #11 C7 #12 H13 5 1 1 5 0 -33.517 -0.034 0.284 -1.386 0.314 H11 C6 #11 C7 #12 H12 5 1 1 5 0 -33.635 -0.038 0.284 -1.386 0.314 H11 C6 #11 C7 #12 H13 5 1 1 5 0 -154.310 -0.125 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 11.5944 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -159.469 19.101 46.374 -27.274 -191.741 13.171 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.969 0.856 1.653 -0.798 -26.232 3.892 0.069 S1 #5 N1 #1 3.309 0.719 1.776 -1.056 18.190 4.127 0.126 S1 #5 C1 #2 2.978 3.958 6.339 -2.381 -21.699 4.198 0.129 C3 #6 N1 #1 4.399 -0.047 0.013 -0.059 -8.516 3.867 0.069 C3 #6 C1 #2 3.642 -0.040 0.194 -0.234 14.707 3.961 0.068 C3 #6 N2 #3 3.437 0.001 0.300 -0.299 -10.858 3.867 0.069 N3 #7 C2 #4 3.202 0.309 0.843 -0.534 -41.726 3.938 0.070 N3 #7 S1 #5 3.689 0.011 0.582 -0.571 28.008 4.162 0.130 N3 #7 C3 #6 3.708 -0.060 0.139 -0.199 -17.277 3.914 0.070 N4 #8 N1 #1 4.209 -0.057 0.022 -0.079 30.479 3.841 0.072 N4 #8 C1 #2 3.587 -0.032 0.224 -0.256 -38.379 3.938 0.070 N4 #8 C3 #6 3.420 0.034 0.370 -0.336 -13.011 3.914 0.070 N4 #8 N3 #7 4.411 -0.049 0.014 -0.063 49.875 3.890 0.072 C4 #9 N2 #3 3.702 -0.064 0.120 -0.184 -16.194 3.867 0.069 C4 #9 S1 #5 3.079 2.515 4.368 -1.853 -10.900 4.180 0.128 C4 #9 C3 #6 3.779 -0.063 0.114 -0.177 7.363 3.938 0.068 C5 #10 C2 #4 3.707 -0.053 0.156 -0.209 0.000 3.961 0.068 C5 #10 S1 #5 4.561 -0.103 0.041 -0.145 0.000 4.180 0.128 C6 #11 N2 #3 4.240 -0.055 0.021 -0.076 0.000 3.867 0.069 C6 #11 C2 #4 3.662 -0.045 0.181 -0.226 0.000 3.961 0.068 C6 #11 S1 #5 4.967 -0.069 0.013 -0.082 0.000 4.180 0.128 C7 #12 C1 #2 4.171 -0.062 0.035 -0.097 20.647 3.961 0.068 C7 #12 N2 #3 2.813 1.585 2.671 -1.086 -21.227 3.867 0.069 C7 #12 S1 #5 4.078 -0.126 0.176 -0.301 -8.262 4.180 0.128 N5 #13 N2 #3 3.464 0.010 0.326 -0.316 -50.874 3.917 0.071 N5 #13 C2 #4 4.192 -0.065 0.039 -0.104 54.499 4.006 0.070 N5 #13 S1 #5 4.202 -0.134 0.140 -0.275 -31.468 4.215 0.134 N5 #13 N3 #7 2.758 2.689 4.175 -1.486 -81.861 3.962 0.072 O1 #14 C1 #2 3.217 0.141 0.561 -0.419 -28.186 3.823 0.068 O1 #14 S1 #5 4.407 -0.100 0.043 -0.144 14.373 4.075 0.120 O1 #14 N3 #7 3.768 -0.072 0.072 -0.144 38.443 3.767 0.072 O2 #15 C1 #2 2.705 2.146 3.422 -1.276 -33.425 3.823 0.068 O2 #15 N2 #3 4.002 -0.062 0.027 -0.089 28.170 3.709 0.073 O2 #15 N3 #7 2.734 1.695 2.842 -1.147 52.728 3.767 0.072 H1 #16 C2 #4 3.686 -0.027 0.023 -0.050 0.000 3.633 0.027 H2 #17 C1 #2 3.188 0.010 0.139 -0.129 0.000 3.633 0.027 H2 #17 N2 #3 3.214 -0.019 0.087 -0.107 0.000 3.489 0.031 H2 #17 C2 #4 2.896 0.174 0.413 -0.239 0.000 3.633 0.027 H2 #17 N3 #7 2.894 0.134 0.363 -0.229 0.000 3.563 0.030 H2 #17 N4 #8 3.804 -0.026 0.013 -0.039 0.000 3.563 0.030 H3 #18 N2 #3 3.748 -0.027 0.012 -0.039 0.000 3.489 0.031 H3 #18 C2 #4 2.874 0.198 0.449 -0.251 0.000 3.633 0.027 H3 #18 N4 #8 3.148 0.005 0.138 -0.133 0.000 3.563 0.030 H3 #18 C4 #9 3.311 -0.017 0.080 -0.097 0.000 3.599 0.028 H4 #19 N1 #1 2.640 -0.017 0.012 -0.029 -18.371 2.561 0.018 H4 #19 N5 #13 2.531 0.423 0.815 -0.392 55.893 3.321 0.034 H4 #19 O2 #15 2.077 0.050 0.173 -0.123 -32.474 2.494 0.019 H5 #20 N2 #3 2.354 -0.010 0.051 -0.061 -27.388 2.561 0.018 H5 #20 C2 #4 3.283 -0.033 0.035 -0.068 25.545 3.299 0.033 H6 #21 C2 #4 2.896 0.174 0.413 -0.239 0.000 3.633 0.027 H6 #21 S1 #5 2.945 0.698 1.273 -0.575 0.000 3.929 0.044 H6 #21 C3 #6 3.228 -0.005 0.109 -0.114 0.000 3.599 0.028 H6 #21 C6 #11 3.313 -0.017 0.079 -0.096 0.000 3.599 0.028 H6 #21 C7 #12 3.254 -0.010 0.099 -0.108 0.000 3.599 0.028 H6 #21 H3 #18 2.607 0.007 0.108 -0.101 0.000 2.970 0.022 H7 #22 C2 #4 2.890 0.180 0.423 -0.243 0.000 3.633 0.027 H7 #22 S1 #5 3.141 0.268 0.649 -0.381 0.000 3.929 0.044 H7 #22 C6 #11 2.822 0.232 0.504 -0.272 0.000 3.599 0.028 H7 #22 C7 #12 3.012 0.067 0.245 -0.179 0.000 3.599 0.028 H8 #23 N4 #8 3.303 -0.020 0.077 -0.097 0.000 3.563 0.030 H8 #23 C7 #12 3.356 -0.021 0.068 -0.089 0.000 3.599 0.028 H8 #23 H6 #21 2.689 -0.008 0.075 -0.082 0.000 2.970 0.022 H8 #23 H7 #22 2.414 0.096 0.262 -0.166 0.000 2.970 0.022 H9 #24 N4 #8 2.801 0.236 0.520 -0.283 0.000 3.563 0.030 H9 #24 C7 #12 2.768 0.310 0.617 -0.308 0.000 3.599 0.028 H9 #24 H6 #21 2.374 0.130 0.315 -0.185 0.000 2.970 0.022 H9 #24 H7 #22 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022 H10 #25 N4 #8 3.301 -0.020 0.078 -0.098 0.000 3.563 0.030 H10 #25 C4 #9 3.352 -0.021 0.069 -0.089 0.000 3.599 0.028 H10 #25 H8 #23 2.690 -0.008 0.074 -0.082 0.000 2.970 0.022 H10 #25 H9 #24 2.437 0.080 0.236 -0.156 0.000 2.970 0.022 H11 #26 N4 #8 2.849 0.178 0.432 -0.254 0.000 3.563 0.030 H11 #26 C4 #9 2.760 0.322 0.635 -0.313 0.000 3.599 0.028 H11 #26 H7 #22 2.776 -0.017 0.050 -0.067 0.000 2.970 0.022 H11 #26 H8 #23 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 H11 #26 H9 #24 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022 H12 #27 C1 #2 3.888 -0.024 0.011 -0.035 0.000 3.633 0.027 H12 #27 N2 #3 2.636 0.440 0.822 -0.383 0.000 3.489 0.031 H12 #27 C2 #4 2.713 0.453 0.816 -0.363 0.000 3.633 0.027 H12 #27 S1 #5 4.399 -0.032 0.010 -0.042 0.000 3.929 0.044 H12 #27 C4 #9 3.218 -0.003 0.113 -0.116 0.000 3.599 0.028 H12 #27 C5 #10 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028 H12 #27 H10 #25 2.715 -0.011 0.066 -0.078 0.000 2.970 0.022 H12 #27 H11 #26 2.356 0.147 0.341 -0.194 0.000 2.970 0.022 H13 #28 N2 #3 3.063 0.011 0.156 -0.146 0.000 3.489 0.031 H13 #28 C2 #4 2.939 0.134 0.351 -0.217 0.000 3.633 0.027 H13 #28 C4 #9 3.064 0.042 0.201 -0.160 0.000 3.599 0.028 H13 #28 C5 #10 2.870 0.176 0.420 -0.244 0.000 3.599 0.028 H13 #28 H9 #24 2.838 -0.020 0.038 -0.058 0.000 2.970 0.022 H13 #28 H10 #25 2.406 0.102 0.272 -0.169 0.000 2.970 0.022 H13 #28 H11 #26 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-METHYL-6-PHENYL-1,2,3-TRIAZINE 2-OXIDE 981051418 New Structure Name/Conformational Index: KIBFAC RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD N2 #2 NPOX N3 #3 NPYD C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CR C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB O1 #14 OXN H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 N2 #2 69 N3 #3 38 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 1 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 O1 #14 32 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 O1 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.648 N2 #2 1.426 N3 #3 -0.648 C1 #4 0.167 C2 #5 -0.150 C3 #6 0.310 C4 #7 0.143 C5 #8 0.000 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.150 O1 #14 -0.750 H1 #15 0.150 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 H9 #23 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -21.88717 Bond Stretching 2.42824 Angle Bending 1.38789 Out-of-Plane Bending 0.00444 Stretch-Bend -0.06560 Bond Torsion Rotatable Bonds 2.02217 Ring Bonds 0.04690 Total Torsion 2.06907 Nonbonded vdW Repulsion 53.59288 vdW Attraction -24.03684 Net vdW 29.55604 Electrostatic -57.26725 RMS gradient = 3.63E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 38 69 0 1.328 1.321 0.007 0.020 5.036 N1 #1 C3 #6 38 37 0 1.340 1.333 0.007 0.018 5.737 N2 #2 N3 #3 69 38 0 1.334 1.321 0.013 0.056 5.036 N2 #2 O1 #14 69 32 0 1.255 1.261 -0.006 0.014 6.098 N3 #3 C1 #4 38 37 0 1.336 1.333 0.003 0.003 5.737 C1 #4 C2 #5 37 37 0 1.377 1.374 0.003 0.004 5.573 C1 #4 C4 #7 37 1 0 1.499 1.486 0.013 0.058 4.957 C2 #5 C3 #6 37 37 0 1.382 1.374 0.008 0.023 5.573 C2 #5 H1 #15 37 5 0 1.084 1.084 0.000 0.000 5.306 C3 #6 C5 #8 37 37 1 1.479 1.436 0.043 0.630 5.178 C4 #7 H2 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #7 H3 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #7 H4 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #8 C6 #9 37 37 0 1.408 1.374 0.034 0.434 5.573 C5 #8 C10 #13 37 37 0 1.408 1.374 0.034 0.443 5.573 C6 #9 C7 #10 37 37 0 1.399 1.374 0.025 0.246 5.573 C6 #9 H5 #19 37 5 0 1.087 1.084 0.003 0.005 5.306 C7 #10 C8 #11 37 37 0 1.391 1.374 0.017 0.116 5.573 C7 #10 H6 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #11 C9 #12 37 37 0 1.391 1.374 0.017 0.109 5.573 C8 #11 H7 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #12 C10 #13 37 37 0 1.398 1.374 0.024 0.223 5.573 C9 #12 H8 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #13 H9 #23 37 5 0 1.090 1.084 0.006 0.013 5.306 TOTAL BOND STRAIN ENERGY = 2.4282 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 69 38 37 0 116.463 114.692 1.771 0.084 1.238 N1 N2 #2 N3 38 69 38 0 126.545 125.930 0.615 0.009 1.122 N1 N2 #2 O1 38 69 32 0 116.765 117.217 -0.452 0.007 1.486 N3 N2 #2 O1 38 69 32 0 116.689 117.217 -0.528 0.009 1.486 N2 N3 #3 C1 69 38 37 0 116.139 114.692 1.447 0.056 1.238 N3 C1 #4 C2 38 37 37 0 121.950 126.139 -4.189 0.236 0.596 N3 C1 #4 C4 38 37 1 0 117.533 118.432 -0.899 0.018 0.992 C2 C1 #4 C4 37 37 1 0 120.516 120.419 0.097 0.000 0.803 C1 C2 #5 C3 37 37 37 0 117.459 119.977 -2.518 0.095 0.669 C1 C2 #5 H1 37 37 5 0 120.590 120.571 0.019 0.000 0.563 C3 C2 #5 H1 37 37 5 0 121.942 120.571 1.371 0.023 0.563 N1 C3 #6 C2 38 37 37 0 121.437 126.139 -4.702 0.298 0.596 N1 C3 #6 C5 38 37 37 1 115.644 117.271 -1.627 0.061 1.033 C2 C3 #6 C5 37 37 37 1 122.915 122.227 0.688 0.009 0.864 C1 C4 #7 H2 37 1 5 0 110.231 109.491 0.740 0.007 0.627 C1 C4 #7 H3 37 1 5 0 110.210 109.491 0.719 0.007 0.627 C1 C4 #7 H4 37 1 5 0 110.883 109.491 1.392 0.026 0.627 H2 C4 #7 H3 5 1 5 0 109.199 108.836 0.363 0.001 0.516 H2 C4 #7 H4 5 1 5 0 108.117 108.836 -0.719 0.006 0.516 H3 C4 #7 H4 5 1 5 0 108.139 108.836 -0.697 0.006 0.516 C3 C5 #8 C6 37 37 37 1 122.240 122.227 0.013 0.000 0.864 C3 C5 #8 C10 37 37 37 1 120.616 122.227 -1.611 0.050 0.864 C6 C5 #8 C10 37 37 37 0 117.143 119.977 -2.834 0.120 0.669 C5 C6 #9 C7 37 37 37 0 121.386 119.977 1.409 0.029 0.669 C5 C6 #9 H5 37 37 5 0 120.898 120.571 0.327 0.001 0.563 C7 C6 #9 H5 37 37 5 0 117.704 120.571 -2.867 0.103 0.563 C6 C7 #10 C8 37 37 37 0 120.155 119.977 0.178 0.000 0.669 C6 C7 #10 H6 37 37 5 0 119.990 120.571 -0.581 0.004 0.563 C8 C7 #10 H6 37 37 5 0 119.854 120.571 -0.717 0.006 0.563 C7 C8 #11 C9 37 37 37 0 119.709 119.977 -0.268 0.001 0.669 C7 C8 #11 H7 37 37 5 0 120.206 120.571 -0.365 0.002 0.563 C9 C8 #11 H7 37 37 5 0 120.083 120.571 -0.488 0.003 0.563 C8 C9 #12 C10 37 37 37 0 120.029 119.977 0.052 0.000 0.669 C8 C9 #12 H8 37 37 5 0 120.144 120.571 -0.427 0.002 0.563 C10 C9 #12 H8 37 37 5 0 119.826 120.571 -0.745 0.007 0.563 C5 C10 #13 C9 37 37 37 0 121.574 119.977 1.597 0.037 0.669 C5 C10 #13 H9 37 37 5 0 120.033 120.571 -0.538 0.004 0.563 C9 C10 #13 H9 37 37 5 0 118.393 120.571 -2.178 0.059 0.563 TOTAL ANGLE STRAIN ENERGY = 1.3879 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 69 38 37 0 116.463 1.771 0.007 0.010 0.300 C3 N1 #1 N2 37 38 69 0 116.463 1.771 0.007 0.009 0.300 N1 N2 #2 N3 38 69 38 0 126.545 0.615 0.007 0.003 0.300 N3 N2 #2 N1 38 69 38 0 126.545 0.615 0.013 0.006 0.300 N1 N2 #2 O1 38 69 32 0 116.765 -0.452 0.007 -0.003 0.300 O1 N2 #2 N1 32 69 38 0 116.765 -0.452 -0.006 0.002 0.300 N3 N2 #2 O1 38 69 32 0 116.689 -0.528 0.013 -0.005 0.300 O1 N2 #2 N3 32 69 38 0 116.689 -0.528 -0.006 0.002 0.300 N2 N3 #3 C1 69 38 37 0 116.139 1.447 0.013 0.014 0.300 C1 N3 #3 N2 37 38 69 0 116.139 1.447 0.003 0.003 0.300 N3 C1 #4 C2 38 37 37 0 121.950 -4.189 0.003 0.014 -0.466 C2 C1 #4 N3 37 37 38 0 121.950 -4.189 0.003 0.013 -0.424 N3 C1 #4 C4 38 37 1 0 117.533 -0.899 0.003 -0.002 0.300 C4 C1 #4 N3 1 37 38 0 117.533 -0.899 0.013 -0.009 0.300 C2 C1 #4 C4 37 37 1 0 120.516 0.097 0.003 0.000 0.311 C4 C1 #4 C2 1 37 37 0 120.516 0.097 0.013 0.002 0.485 C1 C2 #5 C3 37 37 37 0 117.459 -2.518 0.003 0.008 -0.411 C3 C2 #5 C1 37 37 37 0 117.459 -2.518 0.008 0.020 -0.411 C1 C2 #5 H1 37 37 5 0 120.590 0.019 0.003 0.000 0.250 H1 C2 #5 C1 5 37 37 0 120.590 0.019 0.000 0.000 0.279 C3 C2 #5 H1 37 37 5 0 121.942 1.371 0.008 0.007 0.250 H1 C2 #5 C3 5 37 37 0 121.942 1.371 0.000 0.000 0.279 N1 C3 #6 C2 38 37 37 0 121.437 -4.702 0.007 0.037 -0.466 C2 C3 #6 N1 37 37 38 0 121.437 -4.702 0.008 0.038 -0.424 N1 C3 #6 C5 38 37 37 1 115.644 -1.627 0.007 -0.008 0.300 C5 C3 #6 N1 37 37 38 1 115.644 -1.627 0.043 -0.053 0.300 C2 C3 #6 C5 37 37 37 1 122.915 0.688 0.008 0.004 0.300 C5 C3 #6 C2 37 37 37 1 122.915 0.688 0.043 0.022 0.300 C1 C4 #7 H2 37 1 5 0 110.231 0.740 0.013 0.007 0.287 H2 C4 #7 C1 5 1 37 0 110.231 0.740 0.001 0.000 0.074 C1 C4 #7 H3 37 1 5 0 110.210 0.719 0.013 0.007 0.287 H3 C4 #7 C1 5 1 37 0 110.210 0.719 0.002 0.000 0.074 C1 C4 #7 H4 37 1 5 0 110.883 1.392 0.013 0.013 0.287 H4 C4 #7 C1 5 1 37 0 110.883 1.392 0.002 0.000 0.074 H2 C4 #7 H3 5 1 5 0 109.199 0.363 0.001 0.000 0.115 H3 C4 #7 H2 5 1 5 0 109.199 0.363 0.002 0.000 0.115 H2 C4 #7 H4 5 1 5 0 108.117 -0.719 0.001 0.000 0.115 H4 C4 #7 H2 5 1 5 0 108.117 -0.719 0.002 0.000 0.115 H3 C4 #7 H4 5 1 5 0 108.139 -0.697 0.002 0.000 0.115 H4 C4 #7 H3 5 1 5 0 108.139 -0.697 0.002 0.000 0.115 C3 C5 #8 C6 37 37 37 1 122.240 0.013 0.043 0.000 0.300 C6 C5 #8 C3 37 37 37 1 122.240 0.013 0.034 0.000 0.300 C3 C5 #8 C10 37 37 37 1 120.616 -1.611 0.043 -0.052 0.300 C10 C5 #8 C3 37 37 37 1 120.616 -1.611 0.034 -0.042 0.300 C6 C5 #8 C10 37 37 37 0 117.143 -2.834 0.034 0.100 -0.411 C10 C5 #8 C6 37 37 37 0 117.143 -2.834 0.034 0.101 -0.411 C5 C6 #9 C7 37 37 37 0 121.386 1.409 0.034 -0.049 -0.411 C7 C6 #9 C5 37 37 37 0 121.386 1.409 0.025 -0.037 -0.411 C5 C6 #9 H5 37 37 5 0 120.898 0.327 0.034 0.007 0.250 H5 C6 #9 C5 5 37 37 0 120.898 0.327 0.003 0.001 0.279 C7 C6 #9 H5 37 37 5 0 117.704 -2.867 0.025 -0.046 0.250 H5 C6 #9 C7 5 37 37 0 117.704 -2.867 0.003 -0.007 0.279 C6 C7 #10 C8 37 37 37 0 120.155 0.178 0.025 -0.005 -0.411 C8 C7 #10 C6 37 37 37 0 120.155 0.178 0.017 -0.003 -0.411 C6 C7 #10 H6 37 37 5 0 119.990 -0.581 0.025 -0.009 0.250 H6 C7 #10 C6 5 37 37 0 119.990 -0.581 0.003 -0.001 0.279 C8 C7 #10 H6 37 37 5 0 119.854 -0.717 0.017 -0.008 0.250 H6 C7 #10 C8 5 37 37 0 119.854 -0.717 0.003 -0.002 0.279 C7 C8 #11 C9 37 37 37 0 119.709 -0.268 0.017 0.005 -0.411 C9 C8 #11 C7 37 37 37 0 119.709 -0.268 0.017 0.005 -0.411 C7 C8 #11 H7 37 37 5 0 120.206 -0.365 0.017 -0.004 0.250 H7 C8 #11 C7 5 37 37 0 120.206 -0.365 0.003 -0.001 0.279 C9 C8 #11 H7 37 37 5 0 120.083 -0.488 0.017 -0.005 0.250 H7 C8 #11 C9 5 37 37 0 120.083 -0.488 0.003 -0.001 0.279 C8 C9 #12 C10 37 37 37 0 120.029 0.052 0.017 -0.001 -0.411 C10 C9 #12 C8 37 37 37 0 120.029 0.052 0.024 -0.001 -0.411 C8 C9 #12 H8 37 37 5 0 120.144 -0.427 0.017 -0.004 0.250 H8 C9 #12 C8 5 37 37 0 120.144 -0.427 0.003 -0.001 0.279 C10 C9 #12 H8 37 37 5 0 119.826 -0.745 0.024 -0.011 0.250 H8 C9 #12 C10 5 37 37 0 119.826 -0.745 0.003 -0.002 0.279 C5 C10 #13 C9 37 37 37 0 121.574 1.597 0.034 -0.057 -0.411 C9 C10 #13 C5 37 37 37 0 121.574 1.597 0.024 -0.040 -0.411 C5 C10 #13 H9 37 37 5 0 120.033 -0.538 0.034 -0.012 0.250 H9 C10 #13 C5 5 37 37 0 120.033 -0.538 0.006 -0.002 0.279 C9 C10 #13 H9 37 37 5 0 118.393 -2.178 0.024 -0.033 0.250 H9 C10 #13 C9 5 37 37 0 118.393 -2.178 0.006 -0.009 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0656 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 N3 O1 #14 38 69 38 32 0.396 0.000 0.070 N1 N2 O1 N3 #3 38 69 32 38 -0.357 0.000 0.070 N3 N2 O1 N1 #1 38 69 32 38 0.357 0.000 0.070 N3 C1 C2 C4 #7 38 37 37 1 0.249 0.000 0.035 N3 C1 C4 C2 #5 38 37 1 37 -0.238 0.000 0.035 C2 C1 C4 N3 #3 37 37 1 38 0.245 0.000 0.035 C1 C2 C3 H1 #15 37 37 37 5 0.916 0.000 0.015 C1 C2 H1 C3 #6 37 37 5 37 -0.945 0.000 0.015 C3 C2 H1 C1 #4 37 37 5 37 0.958 0.000 0.015 N1 C3 C2 C5 #8 38 37 37 37 -0.609 0.000 0.035 N1 C3 C5 C2 #5 38 37 37 37 0.577 0.000 0.035 C2 C3 C5 N1 #1 37 37 37 38 -0.619 0.000 0.035 C3 C5 C6 C10 #13 37 37 37 37 0.399 0.000 0.035 C3 C5 C10 C6 #9 37 37 37 37 -0.392 0.000 0.035 C6 C5 C10 C3 #6 37 37 37 37 0.379 0.000 0.035 C5 C6 C7 H5 #19 37 37 37 5 -1.115 0.000 0.015 C5 C6 H5 C7 #10 37 37 5 37 1.109 0.000 0.015 C7 C6 H5 C5 #8 37 37 5 37 -1.075 0.000 0.015 C6 C7 C8 H6 #20 37 37 37 5 -0.417 0.000 0.015 C6 C7 H6 C8 #11 37 37 5 37 0.416 0.000 0.015 C8 C7 H6 C6 #9 37 37 5 37 -0.416 0.000 0.015 C7 C8 C9 H7 #21 37 37 37 5 -0.443 0.000 0.015 C7 C8 H7 C9 #12 37 37 5 37 0.445 0.000 0.015 C9 C8 H7 C7 #10 37 37 5 37 -0.444 0.000 0.015 C8 C9 C10 H8 #22 37 37 37 5 -0.236 0.000 0.015 C8 C9 H8 C10 #13 37 37 5 37 0.237 0.000 0.015 C10 C9 H8 C8 #11 37 37 5 37 -0.236 0.000 0.015 C5 C10 C9 H9 #23 37 37 37 5 0.000 0.000 0.015 C5 C10 H9 C9 #12 37 37 5 37 0.000 0.000 0.015 C9 C10 H9 C5 #8 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0044 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 C1 38 69 38 37 0 -0.238 0.000 0.000 6.000 0.000 N1 C3 #6 C2 #5 C1 38 37 37 37 0 -0.723 0.001 0.000 7.000 0.000 N1 C3 #6 C2 #5 H1 38 37 37 5 0 178.197 0.007 0.000 7.000 0.000 N1 C3 #6 C5 #8 C6 38 37 37 37 1 149.652 0.511 0.000 2.000 0.000 N1 C3 #6 C5 #8 C10 38 37 37 37 1 -29.884 0.497 0.000 2.000 0.000 N2 N1 #1 C3 #6 C2 69 38 37 37 0 0.834 0.001 0.000 7.000 0.000 N2 N1 #1 C3 #6 C5 69 38 37 37 0 -179.842 0.000 0.000 7.000 0.000 N2 N3 #3 C1 #4 C2 69 38 37 37 0 0.357 0.000 0.000 7.000 0.000 N2 N3 #3 C1 #4 C4 69 38 37 1 0 -179.362 0.001 0.000 7.000 0.000 N3 N2 #2 N1 #1 C3 38 69 38 37 0 -0.353 0.000 0.000 6.000 0.000 N3 C1 #4 C2 #5 C3 38 37 37 37 0 0.098 0.000 0.000 7.000 0.000 N3 C1 #4 C2 #5 H1 38 37 37 5 0 -178.838 0.003 0.000 7.000 0.000 N3 C1 #4 C4 #7 H2 38 37 1 5 0 -120.417 0.200 0.000 0.000 0.200 N3 C1 #4 C4 #7 H3 38 37 1 5 0 118.976 0.200 0.000 0.000 0.200 N3 C1 #4 C4 #7 H4 38 37 1 5 0 -0.727 0.200 0.000 0.000 0.200 C1 N3 #3 N2 #2 O1 37 38 69 32 0 179.318 0.001 0.000 6.000 0.000 C1 C2 #5 C3 #6 C5 37 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 C2 C1 #4 C4 #7 H2 37 37 1 5 0 59.860 -0.314 0.000 -0.420 0.391 C2 C1 #4 C4 #7 H3 37 37 1 5 0 -60.747 -0.320 0.000 -0.420 0.391 C2 C1 #4 C4 #7 H4 37 37 1 5 0 179.549 0.000 0.000 -0.420 0.391 C2 C3 #6 C5 #8 C6 37 37 37 37 1 -31.035 0.532 0.000 2.000 0.000 C2 C3 #6 C5 #8 C10 37 37 37 37 1 149.429 0.517 0.000 2.000 0.000 C3 N1 #1 N2 #2 O1 37 38 69 32 0 -179.909 0.000 0.000 6.000 0.000 C3 C2 #5 C1 #4 C4 37 37 37 1 0 179.809 0.000 0.000 7.000 0.000 C3 C5 #8 C6 #9 C7 37 37 37 37 0 179.730 0.000 0.000 7.000 0.000 C3 C5 #8 C6 #9 H5 37 37 37 5 0 -1.569 0.005 0.000 7.000 0.000 C3 C5 #8 C10 #13 C9 37 37 37 37 0 -179.695 0.000 0.000 7.000 0.000 C3 C5 #8 C10 #13 H9 37 37 37 5 0 0.316 0.000 0.000 7.000 0.000 C4 C1 #4 C2 #5 H1 1 37 37 5 0 0.873 0.002 0.000 7.000 0.000 C5 C3 #6 C2 #5 H1 37 37 37 5 0 -1.077 0.002 0.000 7.000 0.000 C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.214 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 H6 37 37 37 5 0 179.733 0.000 0.000 7.000 0.000 C5 C10 #13 C9 #12 C8 37 37 37 37 0 -0.267 0.000 0.000 7.000 0.000 C5 C10 #13 C9 #12 H8 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C6 C5 #8 C10 #13 C9 37 37 37 37 0 0.745 0.001 0.000 7.000 0.000 C6 C5 #8 C10 #13 H9 37 37 37 5 0 -179.243 0.001 0.000 7.000 0.000 C6 C7 #10 C8 #11 C9 37 37 37 37 0 0.294 0.000 0.000 7.000 0.000 C6 C7 #10 C8 #11 H7 37 37 37 5 0 179.781 0.000 0.000 7.000 0.000 C7 C6 #9 C5 #8 C10 37 37 37 37 0 -0.718 0.001 0.000 7.000 0.000 C7 C8 #11 C9 #12 C10 37 37 37 37 0 -0.268 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 H8 37 37 37 5 0 179.459 0.001 0.000 7.000 0.000 C8 C7 #10 C6 #9 H5 37 37 37 5 0 -178.527 0.005 0.000 7.000 0.000 C8 C9 #12 C10 #13 H9 37 37 37 5 0 179.722 0.000 0.000 7.000 0.000 C9 C8 #11 C7 #10 H6 37 37 37 5 0 -179.226 0.001 0.000 7.000 0.000 C10 C5 #8 C6 #9 H5 37 37 37 5 0 177.983 0.009 0.000 7.000 0.000 C10 C9 #12 C8 #11 H7 37 37 37 5 0 -179.756 0.000 0.000 7.000 0.000 H5 C6 #9 C7 #10 H6 5 37 37 5 0 0.992 0.002 0.000 7.000 0.000 H6 C7 #10 C8 #11 H7 5 37 37 5 0 0.262 0.000 0.000 7.000 0.000 H7 C8 #11 C9 #12 H8 5 37 37 5 0 -0.030 0.000 0.000 7.000 0.000 H8 C9 #12 C10 #13 H9 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.0691 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -25.689 29.556 53.593 -24.037 -57.267 2.022 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 N1 #1 2.716 3.135 4.709 -1.574 -9.713 3.995 0.065 C2 #5 N2 #2 2.652 4.483 6.488 -2.004 -19.714 4.035 0.067 C3 #6 N3 #3 2.723 3.064 4.615 -1.551 -18.045 3.995 0.065 C4 #7 N1 #1 4.215 -0.054 0.021 -0.075 -7.240 3.843 0.069 C4 #7 N2 #2 3.637 -0.053 0.163 -0.216 13.823 3.891 0.070 C4 #7 C3 #6 3.747 -0.039 0.191 -0.230 2.918 4.075 0.067 C5 #8 N2 #2 3.602 -0.006 0.276 -0.281 0.000 4.035 0.067 C5 #8 N3 #3 4.200 -0.060 0.034 -0.094 0.000 3.995 0.065 C5 #8 C1 #4 3.745 -0.006 0.277 -0.283 0.000 4.193 0.068 C6 #9 N1 #1 3.641 -0.031 0.209 -0.240 6.559 3.995 0.065 C6 #9 C1 #4 4.395 -0.063 0.037 -0.100 -1.866 4.193 0.068 C6 #9 C2 #5 3.047 1.571 2.641 -1.070 1.810 4.193 0.068 C7 #10 C2 #5 4.423 -0.062 0.034 -0.096 1.670 4.193 0.068 C7 #10 C3 #6 3.813 -0.030 0.222 -0.252 -2.998 4.193 0.068 C8 #11 C3 #6 4.310 -0.066 0.048 -0.113 -3.541 4.193 0.068 C8 #11 C5 #8 2.832 3.482 5.187 -1.705 0.000 4.193 0.068 C9 #12 N1 #1 4.222 -0.059 0.032 -0.091 7.555 3.995 0.065 C9 #12 C3 #6 3.801 -0.026 0.232 -0.257 -3.008 4.193 0.068 C9 #12 C6 #9 2.784 4.117 6.017 -1.900 1.978 4.193 0.068 C10 #13 N1 #1 2.845 1.911 3.084 -1.172 8.361 3.995 0.065 C10 #13 N2 #2 4.153 -0.065 0.046 -0.111 -16.901 4.035 0.067 C10 #13 C1 #4 4.829 -0.043 0.011 -0.054 -1.700 4.193 0.068 C10 #13 C2 #5 3.731 -0.001 0.289 -0.290 1.482 4.193 0.068 C10 #13 C7 #10 2.780 4.168 6.084 -1.915 1.980 4.193 0.068 O1 #14 C1 #4 3.401 0.068 0.412 -0.344 -9.012 3.955 0.064 O1 #14 C2 #5 3.908 -0.064 0.075 -0.139 9.440 3.955 0.064 O1 #14 C3 #6 3.404 0.066 0.408 -0.342 -16.765 3.955 0.064 H1 #15 N1 #1 3.361 -0.031 0.044 -0.076 -7.097 3.450 0.032 H1 #15 N2 #2 3.736 -0.027 0.014 -0.042 18.761 3.526 0.030 H1 #15 N3 #3 3.349 -0.031 0.047 -0.078 -7.122 3.450 0.032 H1 #15 C4 #7 2.714 0.407 0.757 -0.350 1.940 3.599 0.028 H1 #15 C5 #8 2.778 0.518 0.887 -0.369 0.000 3.793 0.025 H1 #15 C6 #9 2.830 0.410 0.738 -0.328 -2.595 3.793 0.025 H2 #16 N3 #3 3.149 -0.016 0.100 -0.116 0.000 3.450 0.032 H2 #16 C2 #5 2.807 0.455 0.800 -0.345 0.000 3.793 0.025 H2 #16 H1 #15 2.766 -0.016 0.053 -0.069 0.000 2.970 0.022 H3 #17 N3 #3 3.140 -0.014 0.104 -0.118 0.000 3.450 0.032 H3 #17 C2 #5 2.812 0.444 0.785 -0.341 0.000 3.793 0.025 H3 #17 H1 #15 2.767 -0.016 0.052 -0.068 0.000 2.970 0.022 H4 #18 N3 #3 2.512 0.721 1.218 -0.497 0.000 3.450 0.032 H4 #18 C2 #5 3.403 -0.005 0.095 -0.100 0.000 3.793 0.025 H5 #19 C2 #5 2.819 0.430 0.765 -0.335 -2.604 3.793 0.025 H5 #19 C3 #6 2.774 0.526 0.898 -0.372 4.101 3.793 0.025 H5 #19 C8 #11 3.387 -0.002 0.101 -0.103 -1.631 3.793 0.025 H5 #19 C9 #12 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H5 #19 C10 #13 3.404 -0.005 0.095 -0.100 -1.622 3.793 0.025 H5 #19 H1 #15 2.354 0.150 0.345 -0.195 3.108 2.970 0.022 H6 #20 C5 #8 3.429 -0.008 0.087 -0.095 0.000 3.793 0.025 H6 #20 C9 #12 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H6 #20 C10 #13 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025 H6 #20 H5 #19 2.449 0.072 0.223 -0.151 2.243 2.970 0.022 H7 #21 C5 #8 3.918 -0.024 0.016 -0.040 0.000 3.793 0.025 H7 #21 C6 #9 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H7 #21 C10 #13 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H7 #21 H6 #20 2.479 0.055 0.194 -0.140 2.215 2.970 0.022 H8 #22 C5 #8 3.429 -0.008 0.087 -0.095 0.000 3.793 0.025 H8 #22 C6 #9 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H8 #22 C7 #10 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H8 #22 H7 #21 2.482 0.053 0.192 -0.139 2.214 2.970 0.022 H9 #23 N1 #1 2.574 0.533 0.958 -0.426 -12.302 3.450 0.032 H9 #23 N2 #2 3.785 -0.026 0.012 -0.038 18.522 3.526 0.030 H9 #23 C2 #5 4.020 -0.022 0.012 -0.034 -1.836 3.793 0.025 H9 #23 C3 #6 2.727 0.644 1.059 -0.415 4.170 3.793 0.025 H9 #23 C6 #9 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H9 #23 C7 #10 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 H9 #23 C8 #11 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H9 #23 H8 #22 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5,5-DIFLUORO-4-OXA-5-PHOSPHAPENTANENITRILE (AT 173 DEG.K) 981051418 New Structure Name/Conformational Index: KICCUU ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 P F1 #2 F F2 #3 F O1 #4 -OP C1 #5 CR H1 #6 HC H2 #7 HC C2 #8 CR H3 #9 HC H4 #10 HC C3 #11 CSP N1 #12 NSP OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 26 F1 #2 11 F2 #3 11 O1 #4 6 C1 #5 1 H1 #6 5 H2 #7 5 C2 #8 1 H3 #9 5 H4 #10 5 C3 #11 4 N1 #12 42 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 F1 #2 0.000 F2 #3 0.000 O1 #4 0.000 C1 #5 0.000 H1 #6 0.000 H2 #7 0.000 C2 #8 0.000 H3 #9 0.000 H4 #10 0.000 C3 #11 0.000 N1 #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 0.451 F1 #2 -0.175 F2 #3 -0.175 O1 #4 -0.381 C1 #5 0.280 H1 #6 0.000 H2 #7 0.000 C2 #8 0.200 H3 #9 0.000 H4 #10 0.000 C3 #11 0.357 N1 #12 -0.557 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -8.77273 Bond Stretching 0.17446 Angle Bending 1.15946 Out-of-Plane Bending 0.00000 Stretch-Bend 0.06486 Bond Torsion Rotatable Bonds -2.23687 Ring Bonds 0.00000 Total Torsion -2.23687 Nonbonded vdW Repulsion 12.44001 vdW Attraction -7.12291 Net vdW 5.31710 Electrostatic -13.25174 RMS gradient = 4.75E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 F1 #2 26 11 0 1.574 1.575 -0.001 0.000 6.204 P1 #1 F2 #3 26 11 0 1.575 1.575 0.000 0.000 6.204 P1 #1 O1 #4 26 6 0 1.623 1.618 0.005 0.008 5.481 O1 #4 C1 #5 6 1 0 1.428 1.418 0.010 0.036 5.047 C1 #5 H1 #6 1 5 0 1.098 1.093 0.005 0.008 4.766 C1 #5 H2 #7 1 5 0 1.097 1.093 0.004 0.007 4.766 C1 #5 C2 #8 1 1 0 1.525 1.508 0.017 0.082 4.258 C2 #8 H3 #9 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #8 H4 #10 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #8 C3 #11 1 4 0 1.468 1.459 0.009 0.029 4.707 C3 #11 N1 #12 4 42 0 1.160 1.160 0.000 0.000 16.582 TOTAL BOND STRAIN ENERGY = 0.1745 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- F1 P1 #1 F2 11 26 11 0 95.018 94.795 0.223 0.002 1.757 F1 P1 #1 O1 11 26 6 0 100.743 100.061 0.682 0.017 1.663 F2 P1 #1 O1 11 26 6 0 100.358 100.061 0.297 0.003 1.663 P1 O1 #4 C1 26 6 1 0 117.644 112.081 5.563 0.763 1.170 O1 C1 #5 H1 6 1 5 0 110.683 108.577 2.106 0.075 0.781 O1 C1 #5 H2 6 1 5 0 109.534 108.577 0.957 0.016 0.781 O1 C1 #5 C2 6 1 1 0 108.933 108.133 0.800 0.014 0.992 H1 C1 #5 H2 5 1 5 0 108.879 108.836 0.043 0.000 0.516 H1 C1 #5 C2 5 1 1 0 110.468 110.549 -0.081 0.000 0.636 H2 C1 #5 C2 5 1 1 0 108.303 110.549 -2.246 0.071 0.636 C1 C2 #8 H3 1 1 5 0 110.196 110.549 -0.353 0.002 0.636 C1 C2 #8 H4 1 1 5 0 109.286 110.549 -1.263 0.022 0.636 C1 C2 #8 C3 1 1 4 0 111.070 110.265 0.805 0.014 1.006 H3 C2 #8 H4 5 1 5 0 107.857 108.836 -0.979 0.011 0.516 H3 C2 #8 C3 5 1 4 0 109.419 111.417 -1.998 0.055 0.615 H4 C2 #8 C3 5 1 4 0 108.944 111.417 -2.473 0.084 0.615 C2 C3 #11 N1 1 4 42 0 178.956 180.000 -1.044 0.011 0.463 TOTAL ANGLE STRAIN ENERGY = 1.1595 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- F1 P1 #1 F2 11 26 11 0 95.018 0.223 -0.001 0.000 0.300 F2 P1 #1 F1 11 26 11 0 95.018 0.223 0.000 0.000 0.300 F1 P1 #1 O1 11 26 6 0 100.743 0.682 -0.001 0.000 0.300 O1 P1 #1 F1 6 26 11 0 100.743 0.682 0.005 0.002 0.300 F2 P1 #1 O1 11 26 6 0 100.358 0.297 0.000 0.000 0.300 O1 P1 #1 F2 6 26 11 0 100.358 0.297 0.005 0.001 0.300 P1 O1 #4 C1 26 6 1 0 117.644 5.563 0.005 0.032 0.500 C1 O1 #4 P1 1 6 26 0 117.644 5.563 0.010 0.042 0.300 O1 C1 #5 H1 6 1 5 0 110.683 2.106 0.010 0.023 0.436 H1 C1 #5 O1 5 1 6 0 110.683 2.106 0.005 0.000 0.013 O1 C1 #5 H2 6 1 5 0 109.534 0.957 0.010 0.010 0.436 H2 C1 #5 O1 5 1 6 0 109.534 0.957 0.004 0.000 0.013 O1 C1 #5 C2 6 1 1 0 108.933 0.800 0.010 0.008 0.417 C2 C1 #5 O1 1 1 6 0 108.933 0.800 0.017 0.006 0.173 H1 C1 #5 H2 5 1 5 0 108.879 0.043 0.005 0.000 0.115 H2 C1 #5 H1 5 1 5 0 108.879 0.043 0.004 0.000 0.115 H1 C1 #5 C2 5 1 1 0 110.468 -0.081 0.005 0.000 0.070 C2 C1 #5 H1 1 1 5 0 110.468 -0.081 0.017 -0.001 0.227 H2 C1 #5 C2 5 1 1 0 108.303 -2.246 0.004 -0.002 0.070 C2 C1 #5 H2 1 1 5 0 108.303 -2.246 0.017 -0.021 0.227 C1 C2 #8 H3 1 1 5 0 110.196 -0.353 0.017 -0.003 0.227 H3 C2 #8 C1 5 1 1 0 110.196 -0.353 0.003 0.000 0.070 C1 C2 #8 H4 1 1 5 0 109.286 -1.263 0.017 -0.012 0.227 H4 C2 #8 C1 5 1 1 0 109.286 -1.263 0.003 -0.001 0.070 C1 C2 #8 C3 1 1 4 0 111.070 0.805 0.017 0.010 0.300 C3 C2 #8 C1 4 1 1 0 111.070 0.805 0.009 0.006 0.300 H3 C2 #8 H4 5 1 5 0 107.857 -0.979 0.003 -0.001 0.115 H4 C2 #8 H3 5 1 5 0 107.857 -0.979 0.003 -0.001 0.115 H3 C2 #8 C3 5 1 4 0 109.419 -1.998 0.003 -0.001 0.100 C3 C2 #8 H3 4 1 5 0 109.419 -1.998 0.009 -0.014 0.300 H4 C2 #8 C3 5 1 4 0 108.944 -2.473 0.003 -0.002 0.100 C3 C2 #8 H4 4 1 5 0 108.944 -2.473 0.009 -0.017 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0649 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- F1 P1 F2 O1 #4 11 26 11 6 74.270 0.000 0.000 F1 P1 O1 F2 #3 11 26 6 11 -77.413 0.000 0.000 F2 P1 O1 F1 #2 11 26 6 11 77.096 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O1 #4 C1 #5 H1 26 6 1 5 0 -60.617 0.000 0.000 0.000 0.200 P1 O1 #4 C1 #5 H2 26 6 1 5 0 59.444 0.000 0.000 0.000 0.200 P1 O1 #4 C1 #5 C2 26 6 1 1 0 177.738 0.001 0.000 0.000 0.200 F1 P1 #1 O1 #4 C1 11 26 6 1 0 44.159 0.056 0.000 0.000 0.346 F2 P1 #1 O1 #4 C1 11 26 6 1 0 -53.032 0.011 0.000 0.000 0.346 O1 C1 #5 C2 #8 H3 6 1 1 5 0 -47.791 0.069 -0.654 1.072 0.279 O1 C1 #5 C2 #8 H4 6 1 1 5 0 -166.141 0.087 -0.654 1.072 0.279 O1 C1 #5 C2 #8 C3 6 1 1 4 0 73.634 0.037 0.000 0.000 0.300 H1 C1 #5 C2 #8 H3 5 1 1 5 0 -169.566 -0.020 0.284 -1.386 0.314 H1 C1 #5 C2 #8 H4 5 1 1 5 0 72.083 -1.039 0.284 -1.386 0.314 H1 C1 #5 C2 #8 C3 5 1 1 4 0 -48.142 0.028 0.000 0.000 0.300 H2 C1 #5 C2 #8 H3 5 1 1 5 0 71.274 -1.029 0.284 -1.386 0.314 H2 C1 #5 C2 #8 H4 5 1 1 5 0 -47.077 -0.470 0.284 -1.386 0.314 H2 C1 #5 C2 #8 C3 5 1 1 4 0 -167.302 0.032 0.000 0.000 0.300 TOTAL TORSION STRAIN ENERGY = -2.2369 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -10.172 5.317 12.440 -7.123 -13.252 -2.237 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #5 F1 #2 2.799 0.494 1.026 -0.532 -4.283 3.604 0.052 C1 #5 F2 #3 2.870 0.331 0.784 -0.453 -4.179 3.604 0.052 H1 #6 P1 #1 2.876 1.309 2.067 -0.758 0.000 4.087 0.039 H1 #6 F1 #2 2.432 0.166 0.465 -0.300 0.000 2.981 0.040 H1 #6 F2 #3 3.267 -0.032 0.012 -0.044 0.000 2.981 0.040 H2 #7 P1 #1 2.849 1.450 2.254 -0.805 0.000 4.087 0.039 H2 #7 F1 #2 3.100 -0.038 0.024 -0.062 0.000 2.981 0.040 H2 #7 F2 #3 2.470 0.120 0.392 -0.271 0.000 2.981 0.040 C2 #8 P1 #1 3.930 -0.057 0.379 -0.436 5.644 4.310 0.119 H3 #9 P1 #1 4.132 -0.039 0.034 -0.073 0.000 4.087 0.039 H3 #9 O1 #4 2.572 0.358 0.731 -0.373 0.000 3.325 0.035 H3 #9 H1 #6 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H3 #9 H2 #7 2.551 0.024 0.140 -0.116 0.000 2.970 0.022 H4 #10 O1 #4 3.336 -0.035 0.034 -0.069 0.000 3.325 0.035 H4 #10 H1 #6 2.574 0.016 0.126 -0.109 0.000 2.970 0.022 H4 #10 H2 #7 2.380 0.124 0.306 -0.181 0.000 2.970 0.022 C3 #11 P1 #1 4.507 -0.123 0.090 -0.213 11.737 4.387 0.127 C3 #11 O1 #4 2.998 0.730 1.441 -0.710 -11.117 3.909 0.064 C3 #11 H1 #6 2.644 0.851 1.342 -0.490 0.000 3.763 0.025 C3 #11 H2 #7 3.390 -0.007 0.092 -0.099 0.000 3.763 0.025 N1 #12 O1 #4 3.830 -0.069 0.053 -0.122 18.165 3.742 0.071 N1 #12 C1 #5 3.486 -0.002 0.295 -0.297 -10.987 3.914 0.070 N1 #12 H1 #6 3.446 -0.028 0.045 -0.074 0.000 3.563 0.030 N1 #12 H3 #9 3.169 0.000 0.128 -0.128 0.000 3.563 0.030 N1 #12 H4 #10 3.152 0.004 0.136 -0.132 0.000 3.563 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3A,4,5,5A,5B,EXO-6-HEXACHLORO-1A,2,3,3A,5A,5B-HEXAHYDRO-1,3 981051418 New Structure Name/Conformational Index: KICGAE RING 1 HAS 4 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons SUBRING 4 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR4R C2 #2 CR4R C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 C=C C7 #7 C=C C8 #8 CR4R C9 #9 CR4R C10 #10 CR CL1 #11 CL CL2 #12 CL CL3 #13 CL CL4 #14 CL CL5 #15 CL CL6 #16 CL H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 20 C2 #2 20 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 2 C7 #7 2 C8 #8 20 C9 #9 20 C10 #10 1 CL1 #11 12 CL2 #12 12 CL3 #13 12 CL4 #14 12 CL5 #15 12 CL6 #16 12 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 CL1 #11 0.000 CL2 #12 0.000 CL3 #13 0.000 CL4 #14 0.000 CL5 #15 0.000 CL6 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.428 C6 #6 0.002 C7 #7 0.024 C8 #8 0.406 C9 #9 0.290 C10 #10 0.290 CL1 #11 -0.290 CL2 #12 -0.140 CL3 #13 -0.140 CL4 #14 -0.290 CL5 #15 -0.290 CL6 #16 -0.290 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 52.12670 Bond Stretching 7.26849 Angle Bending 29.69132 Out-of-Plane Bending 0.09796 Stretch-Bend -4.07211 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 5.45193 Total Torsion 5.45193 Nonbonded vdW Repulsion 66.73321 vdW Attraction -44.13896 Net vdW 22.59425 Electrostatic -8.90514 RMS gradient = 2.20E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 20 20 0 1.570 1.526 0.044 0.475 3.663 C1 #1 C8 #8 20 20 0 1.590 1.526 0.064 0.944 3.663 C1 #1 C10 #10 20 1 0 1.540 1.504 0.036 0.403 4.650 C1 #1 H1 #17 20 5 0 1.094 1.093 0.001 0.001 4.852 C2 #2 C3 #3 20 1 0 1.524 1.504 0.020 0.124 4.650 C2 #2 C9 #9 20 20 0 1.547 1.526 0.021 0.109 3.663 C2 #2 H2 #18 20 5 0 1.092 1.093 -0.001 0.001 4.852 C3 #3 C4 #4 1 1 0 1.538 1.508 0.030 0.258 4.258 C3 #3 H3 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 H4 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #4 C5 #5 1 1 0 1.574 1.508 0.066 1.175 4.258 C4 #4 C10 #10 1 1 0 1.549 1.508 0.041 0.469 4.258 C4 #4 H5 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #5 C6 #6 1 2 0 1.508 1.482 0.026 0.206 4.539 C5 #5 C9 #9 1 20 0 1.579 1.504 0.075 1.614 4.650 C5 #5 CL1 #11 1 12 0 1.772 1.773 -0.001 0.000 2.974 C6 #6 C7 #7 2 2 0 1.343 1.333 0.010 0.066 9.505 C6 #6 CL2 #12 2 12 0 1.707 1.720 -0.013 0.043 3.390 C7 #7 C8 #8 2 20 0 1.508 1.465 0.043 0.573 4.593 C7 #7 CL3 #13 2 12 0 1.710 1.720 -0.010 0.023 3.390 C8 #8 C9 #9 20 20 0 1.568 1.526 0.042 0.436 3.663 C8 #8 CL4 #14 20 12 0 1.788 1.751 0.037 0.267 2.859 C9 #9 CL5 #15 20 12 0 1.770 1.751 0.019 0.073 2.859 C10 #10 CL6 #16 1 12 0 1.780 1.773 0.007 0.009 2.974 C10 #10 H6 #22 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 7.2685 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C8 20 20 20 4 87.695 90.294 -2.599 0.173 1.149 C2 C1 #1 C10 20 20 1 0 103.016 113.313 -10.297 1.251 0.502 C2 C1 #1 H1 20 20 5 0 116.658 113.940 2.718 0.090 0.564 C8 C1 #1 C10 20 20 1 0 115.715 113.313 2.402 0.062 0.502 C8 C1 #1 H1 20 20 5 0 114.799 113.940 0.859 0.009 0.564 C10 C1 #1 H1 1 20 5 0 115.340 114.057 1.283 0.015 0.417 C1 C2 #2 C3 20 20 1 0 107.631 113.313 -5.682 0.369 0.502 C1 C2 #2 C9 20 20 20 4 87.613 90.294 -2.681 0.184 1.149 C1 C2 #2 H2 20 20 5 0 116.573 113.940 2.633 0.084 0.564 C3 C2 #2 C9 1 20 20 0 102.654 113.313 -10.659 1.343 0.502 C3 C2 #2 H2 1 20 5 0 119.937 114.057 5.880 0.303 0.417 C9 C2 #2 H2 20 20 5 0 117.182 113.940 3.242 0.127 0.564 C2 C3 #3 C4 20 1 1 0 95.651 108.659 -13.008 4.131 1.021 C2 C3 #3 H3 20 1 5 0 112.423 111.000 1.423 0.031 0.706 C2 C3 #3 H4 20 1 5 0 112.524 111.000 1.524 0.036 0.706 C4 C3 #3 H3 1 1 5 0 114.357 110.549 3.808 0.197 0.636 C4 C3 #3 H4 1 1 5 0 113.791 110.549 3.242 0.143 0.636 H3 C3 #3 H4 5 1 5 0 107.868 108.836 -0.968 0.011 0.516 C3 C4 #4 C5 1 1 1 0 101.475 109.608 -8.133 1.304 0.851 C3 C4 #4 C10 1 1 1 0 101.554 109.608 -8.054 1.278 0.851 C3 C4 #4 H5 1 1 5 0 115.299 110.549 4.750 0.304 0.636 C5 C4 #4 C10 1 1 1 0 108.273 109.608 -1.335 0.034 0.851 C5 C4 #4 H5 1 1 5 0 114.777 110.549 4.228 0.242 0.636 C10 C4 #4 H5 1 1 5 0 113.968 110.549 3.419 0.159 0.636 C4 C5 #5 C6 1 1 2 0 114.446 109.445 5.001 0.389 0.736 C4 C5 #5 C9 1 1 20 0 100.531 108.659 -8.128 1.562 1.021 C4 C5 #5 CL1 1 1 12 0 111.012 108.679 2.333 0.124 1.056 C6 C5 #5 C9 2 1 20 0 101.774 107.448 -5.674 0.773 1.053 C6 C5 #5 CL1 2 1 12 0 114.010 109.410 4.600 0.480 1.070 C9 C5 #5 CL1 20 1 12 0 114.019 108.605 5.414 0.668 1.081 C5 C6 #6 C7 1 2 2 0 112.327 122.141 -9.814 1.516 0.672 C5 C6 #6 CL2 1 2 12 0 121.263 115.343 5.920 0.724 0.983 C7 C6 #6 CL2 2 2 12 0 125.961 120.132 5.829 0.665 0.931 C6 C7 #7 C8 2 2 20 0 109.820 117.784 -7.964 1.366 0.931 C6 C7 #7 CL3 2 2 12 0 125.198 120.132 5.066 0.505 0.931 C8 C7 #7 CL3 20 2 12 0 124.678 120.563 4.115 0.326 0.903 C1 C8 #8 C7 20 20 2 0 114.490 114.138 0.352 0.003 0.931 C1 C8 #8 C9 20 20 20 4 86.195 90.294 -4.099 0.435 1.149 C1 C8 #8 CL4 20 20 12 0 115.339 118.108 -2.769 0.148 0.866 C7 C8 #8 C9 2 20 20 0 103.401 114.138 -10.737 2.529 0.931 C7 C8 #8 CL4 2 20 12 0 115.242 116.750 -1.508 0.048 0.951 C9 C8 #8 CL4 20 20 12 0 118.429 118.108 0.321 0.002 0.866 C2 C9 #9 C5 20 20 1 0 104.848 113.313 -8.465 0.835 0.502 C2 C9 #9 C8 20 20 20 4 89.294 90.294 -1.000 0.025 1.149 C2 C9 #9 CL5 20 20 12 0 118.650 118.108 0.542 0.006 0.866 C5 C9 #9 C8 1 20 20 0 100.938 113.313 -12.375 1.831 0.502 C5 C9 #9 CL5 1 20 12 0 118.400 114.773 3.627 0.274 0.976 C8 C9 #9 CL5 20 20 12 0 119.772 118.108 1.664 0.052 0.866 C1 C10 #10 C4 20 1 1 0 100.468 108.659 -8.191 1.588 1.021 C1 C10 #10 CL6 20 1 12 0 111.156 108.605 2.551 0.151 1.081 C1 C10 #10 H6 20 1 5 0 113.086 111.000 2.086 0.066 0.706 C4 C10 #10 CL6 1 1 12 0 113.201 108.679 4.522 0.458 1.056 C4 C10 #10 H6 1 1 5 0 113.747 110.549 3.198 0.139 0.636 CL6 C10 #10 H6 12 1 5 0 105.406 108.162 -2.756 0.118 0.698 TOTAL ANGLE STRAIN ENERGY = 29.6913 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C8 20 20 20 4 87.695 -2.599 0.044 -0.082 0.283 C8 C1 #1 C2 20 20 20 4 87.695 -2.599 0.064 -0.118 0.283 C2 C1 #1 C10 20 20 1 0 103.016 -10.297 0.044 -0.005 0.004 C10 C1 #1 C2 1 20 20 0 103.016 -10.297 0.036 -0.167 0.179 C2 C1 #1 H1 20 20 5 0 116.658 2.718 0.044 0.024 0.079 H1 C1 #1 C2 5 20 20 0 116.658 2.718 0.001 0.001 0.101 C8 C1 #1 C10 20 20 1 0 115.715 2.402 0.064 0.002 0.004 C10 C1 #1 C8 1 20 20 0 115.715 2.402 0.036 0.039 0.179 C8 C1 #1 H1 20 20 5 0 114.799 0.859 0.064 0.011 0.079 H1 C1 #1 C8 5 20 20 0 114.799 0.859 0.001 0.000 0.101 C10 C1 #1 H1 1 20 5 0 115.340 1.283 0.036 0.034 0.290 H1 C1 #1 C10 5 20 1 0 115.340 1.283 0.001 0.000 0.098 C1 C2 #2 C3 20 20 1 0 107.631 -5.682 0.044 -0.003 0.004 C3 C2 #2 C1 1 20 20 0 107.631 -5.682 0.020 -0.050 0.179 C1 C2 #2 C9 20 20 20 4 87.613 -2.681 0.044 -0.085 0.283 C9 C2 #2 C1 20 20 20 4 87.613 -2.681 0.021 -0.040 0.283 C1 C2 #2 H2 20 20 5 0 116.573 2.633 0.044 0.023 0.079 H2 C2 #2 C1 5 20 20 0 116.573 2.633 -0.001 -0.001 0.101 C3 C2 #2 C9 1 20 20 0 102.654 -10.659 0.020 -0.094 0.179 C9 C2 #2 C3 20 20 1 0 102.654 -10.659 0.021 -0.002 0.004 C3 C2 #2 H2 1 20 5 0 119.937 5.880 0.020 0.084 0.290 H2 C2 #2 C3 5 20 1 0 119.937 5.880 -0.001 -0.002 0.098 C9 C2 #2 H2 20 20 5 0 117.182 3.242 0.021 0.013 0.079 H2 C2 #2 C9 5 20 20 0 117.182 3.242 -0.001 -0.001 0.101 C2 C3 #3 C4 20 1 1 0 95.651 -13.008 0.020 -0.192 0.300 C4 C3 #3 C2 1 1 20 0 95.651 -13.008 0.030 -0.293 0.300 C2 C3 #3 H3 20 1 5 0 112.423 1.423 0.020 0.023 0.327 H3 C3 #3 C2 5 1 20 0 112.423 1.423 0.000 0.000 0.069 C2 C3 #3 H4 20 1 5 0 112.524 1.524 0.020 0.025 0.327 H4 C3 #3 C2 5 1 20 0 112.524 1.524 0.002 0.000 0.069 C4 C3 #3 H3 1 1 5 0 114.357 3.808 0.030 0.065 0.227 H3 C3 #3 C4 5 1 1 0 114.357 3.808 0.000 0.000 0.070 C4 C3 #3 H4 1 1 5 0 113.791 3.242 0.030 0.055 0.227 H4 C3 #3 C4 5 1 1 0 113.791 3.242 0.002 0.001 0.070 H3 C3 #3 H4 5 1 5 0 107.868 -0.968 0.000 0.000 0.115 H4 C3 #3 H3 5 1 5 0 107.868 -0.968 0.002 0.000 0.115 C3 C4 #4 C5 1 1 1 0 101.475 -8.133 0.030 -0.126 0.206 C5 C4 #4 C3 1 1 1 0 101.475 -8.133 0.066 -0.278 0.206 C3 C4 #4 C10 1 1 1 0 101.554 -8.054 0.030 -0.125 0.206 C10 C4 #4 C3 1 1 1 0 101.554 -8.054 0.041 -0.170 0.206 C3 C4 #4 H5 1 1 5 0 115.299 4.750 0.030 0.081 0.227 H5 C4 #4 C3 5 1 1 0 115.299 4.750 0.000 0.000 0.070 C5 C4 #4 C10 1 1 1 0 108.273 -1.335 0.066 -0.046 0.206 C10 C4 #4 C5 1 1 1 0 108.273 -1.335 0.041 -0.028 0.206 C5 C4 #4 H5 1 1 5 0 114.777 4.228 0.066 0.159 0.227 H5 C4 #4 C5 5 1 1 0 114.777 4.228 0.000 0.000 0.070 C10 C4 #4 H5 1 1 5 0 113.968 3.419 0.041 0.079 0.227 H5 C4 #4 C10 5 1 1 0 113.968 3.419 0.000 0.000 0.070 C4 C5 #5 C6 1 1 2 0 114.446 5.001 0.066 0.113 0.136 C6 C5 #5 C4 2 1 1 0 114.446 5.001 0.026 0.064 0.197 C4 C5 #5 C9 1 1 20 0 100.531 -8.128 0.066 -0.405 0.300 C9 C5 #5 C4 20 1 1 0 100.531 -8.128 0.075 -0.458 0.300 C4 C5 #5 CL1 1 1 12 0 111.012 2.333 0.066 0.068 0.176 CL1 C5 #5 C4 12 1 1 0 111.012 2.333 -0.001 -0.001 0.386 C6 C5 #5 C9 2 1 20 0 101.774 -5.674 0.026 -0.110 0.300 C9 C5 #5 C6 20 1 2 0 101.774 -5.674 0.075 -0.320 0.300 C6 C5 #5 CL1 2 1 12 0 114.010 4.600 0.026 0.089 0.300 CL1 C5 #5 C6 12 1 2 0 114.010 4.600 -0.001 -0.004 0.500 C9 C5 #5 CL1 20 1 12 0 114.019 5.414 0.075 0.305 0.300 CL1 C5 #5 C9 12 1 20 0 114.019 5.414 -0.001 -0.004 0.500 C5 C6 #6 C7 1 2 2 0 112.327 -9.814 0.026 -0.129 0.203 C7 C6 #6 C5 2 2 1 0 112.327 -9.814 0.010 -0.050 0.207 C5 C6 #6 CL2 1 2 12 0 121.263 5.920 0.026 0.115 0.300 CL2 C6 #6 C5 12 2 1 0 121.263 5.920 -0.013 -0.098 0.500 C7 C6 #6 CL2 2 2 12 0 125.961 5.829 0.010 0.043 0.300 CL2 C6 #6 C7 12 2 2 0 125.961 5.829 -0.013 -0.096 0.500 C6 C7 #7 C8 2 2 20 0 109.820 -7.964 0.010 -0.059 0.300 C8 C7 #7 C6 20 2 2 0 109.820 -7.964 0.043 -0.261 0.300 C6 C7 #7 CL3 2 2 12 0 125.198 5.066 0.010 0.038 0.300 CL3 C7 #7 C6 12 2 2 0 125.198 5.066 -0.010 -0.061 0.500 C8 C7 #7 CL3 20 2 12 0 124.678 4.115 0.043 0.135 0.300 CL3 C7 #7 C8 12 2 20 0 124.678 4.115 -0.010 -0.049 0.500 C1 C8 #8 C7 20 20 2 0 114.490 0.352 0.064 0.017 0.300 C7 C8 #8 C1 2 20 20 0 114.490 0.352 0.043 0.012 0.300 C1 C8 #8 C9 20 20 20 4 86.195 -4.099 0.064 -0.186 0.283 C9 C8 #8 C1 20 20 20 4 86.195 -4.099 0.042 -0.124 0.283 CL4 C8 #8 C1 12 20 20 0 115.339 -2.769 0.037 -0.081 0.310 C7 C8 #8 C9 2 20 20 0 103.401 -10.737 0.043 -0.352 0.300 C9 C8 #8 C7 20 20 2 0 103.401 -10.737 0.042 -0.343 0.300 C7 C8 #8 CL4 2 20 12 0 115.242 -1.508 0.043 -0.049 0.300 CL4 C8 #8 C7 12 20 2 0 115.242 -1.508 0.037 -0.071 0.500 CL4 C8 #8 C9 12 20 20 0 118.429 0.321 0.037 0.009 0.310 C2 C9 #9 C5 20 20 1 0 104.848 -8.465 0.021 -0.002 0.004 C5 C9 #9 C2 1 20 20 0 104.848 -8.465 0.075 -0.284 0.179 C2 C9 #9 C8 20 20 20 4 89.294 -1.000 0.021 -0.015 0.283 C8 C9 #9 C2 20 20 20 4 89.294 -1.000 0.042 -0.030 0.283 CL5 C9 #9 C2 12 20 20 0 118.650 0.542 0.019 0.008 0.310 C5 C9 #9 C8 1 20 20 0 100.938 -12.375 0.075 -0.416 0.179 C8 C9 #9 C5 20 20 1 0 100.938 -12.375 0.042 -0.005 0.004 C5 C9 #9 CL5 1 20 12 0 118.400 3.627 0.075 0.204 0.300 CL5 C9 #9 C5 12 20 1 0 118.400 3.627 0.019 0.087 0.500 CL5 C9 #9 C8 12 20 20 0 119.772 1.664 0.019 0.025 0.310 C1 C10 #10 C4 20 1 1 0 100.468 -8.191 0.036 -0.222 0.300 C4 C10 #10 C1 1 1 20 0 100.468 -8.191 0.041 -0.252 0.300 C1 C10 #10 CL6 20 1 12 0 111.156 2.551 0.036 0.069 0.300 CL6 C10 #10 C1 12 1 20 0 111.156 2.551 0.007 0.021 0.500 C1 C10 #10 H6 20 1 5 0 113.086 2.086 0.036 0.062 0.327 H6 C10 #10 C1 5 1 20 0 113.086 2.086 -0.001 0.000 0.069 C4 C10 #10 CL6 1 1 12 0 113.201 4.522 0.041 0.081 0.176 CL6 C10 #10 C4 12 1 1 0 113.201 4.522 0.007 0.029 0.386 C4 C10 #10 H6 1 1 5 0 113.747 3.198 0.041 0.074 0.227 H6 C10 #10 C4 5 1 1 0 113.747 3.198 -0.001 0.000 0.070 CL6 C10 #10 H6 12 1 5 0 105.406 -2.756 0.007 -0.017 0.380 H6 C10 #10 CL6 5 1 12 0 105.406 -2.756 -0.001 0.000 -0.018 TOTAL STRETCH-BEND STRAIN ENERGY = -4.0721 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C5 C6 C7 CL2 #12 1 2 2 12 -6.191 0.017 0.020 C5 C6 CL2 C7 #7 1 2 12 2 6.702 0.020 0.020 C7 C6 CL2 C5 #5 2 2 12 1 -7.079 0.022 0.020 C6 C7 C8 CL3 #13 2 2 20 12 -4.977 0.011 0.020 C6 C7 CL3 C8 #8 2 2 12 20 5.732 0.014 0.020 C8 C7 CL3 C6 #6 20 2 12 2 -5.696 0.014 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0980 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 20 20 1 1 5 -38.786 0.097 0.000 0.000 0.350 C1 C2 #2 C3 #3 H3 20 20 1 5 0 80.500 0.094 0.000 0.000 0.361 C1 C2 #2 C3 #3 H4 20 20 1 5 0 -157.464 0.112 0.000 0.000 0.361 C1 C2 #2 C9 #9 C5 20 20 20 1 0 78.173 -0.070 -0.063 -0.064 0.140 C1 C2 #2 C9 #9 C8 20 20 20 20 4 -22.957 0.000 0.000 0.000 0.000 C1 C2 #2 C9 #9 CL5 20 20 20 12 0 -146.953 0.172 0.077 0.202 0.183 C1 C8 #8 C7 #7 C6 20 20 2 2 0 71.092 0.000 0.000 0.000 0.000 C1 C8 #8 C7 #7 CL3 20 20 2 12 0 -102.852 0.000 0.000 0.000 0.000 C1 C8 #8 C9 #9 C2 20 20 20 20 4 22.695 0.000 0.000 0.000 0.000 C1 C8 #8 C9 #9 C5 20 20 20 1 0 -82.295 -0.056 -0.063 -0.064 0.140 C1 C8 #8 C9 #9 CL5 20 20 20 12 0 145.743 0.182 0.077 0.202 0.183 C1 C10 #10 C4 #4 C3 20 1 1 1 5 -50.683 -0.228 0.200 -0.800 1.500 C1 C10 #10 C4 #4 C5 20 1 1 1 0 55.657 0.004 0.000 0.000 0.300 C1 C10 #10 C4 #4 H5 20 1 1 5 0 -175.309 0.005 0.000 0.000 0.300 C2 C1 #1 C8 #8 C7 20 20 20 2 0 -125.350 0.196 0.000 0.000 0.200 C2 C1 #1 C8 #8 C9 20 20 20 20 4 -22.351 0.000 0.000 0.000 0.000 C2 C1 #1 C8 #8 CL4 20 20 20 12 0 97.412 0.358 0.077 0.202 0.183 C2 C1 #1 C10 #10 C4 20 20 1 1 5 24.426 0.225 0.000 0.000 0.350 C2 C1 #1 C10 #10 CL6 20 20 1 12 0 -95.645 0.226 0.000 0.000 0.350 C2 C1 #1 C10 #10 H6 20 20 1 5 0 146.021 0.218 0.000 0.000 0.361 C2 C3 #3 C4 #4 C5 20 1 1 1 5 -57.017 -0.399 0.200 -0.800 1.500 C2 C3 #3 C4 #4 C10 20 1 1 1 5 54.579 -0.343 0.200 -0.800 1.500 C2 C3 #3 C4 #4 H5 20 1 1 5 0 178.306 0.001 0.000 0.000 0.300 C2 C9 #9 C5 #5 C4 20 20 1 1 5 -5.953 0.342 0.000 0.000 0.350 C2 C9 #9 C5 #5 C6 20 20 1 2 0 -123.904 0.346 0.000 0.000 0.350 C2 C9 #9 C5 #5 CL1 20 20 1 12 0 112.871 0.338 0.000 0.000 0.350 C2 C9 #9 C8 #8 C7 20 20 20 2 0 136.977 0.163 0.000 0.000 0.200 C2 C9 #9 C8 #8 CL4 20 20 20 12 0 -94.160 0.348 0.077 0.202 0.183 C3 C2 #2 C1 #1 C8 1 20 20 20 0 125.172 0.081 -0.063 -0.064 0.140 C3 C2 #2 C1 #1 C10 1 20 20 1 5 9.298 0.222 0.000 0.000 0.236 C3 C2 #2 C1 #1 H1 1 20 20 5 0 -118.116 0.427 0.067 0.081 0.347 C3 C2 #2 C9 #9 C5 1 20 20 1 5 -29.365 0.122 0.000 0.000 0.236 C3 C2 #2 C9 #9 C8 1 20 20 20 0 -130.495 0.082 -0.063 -0.064 0.140 C3 C2 #2 C9 #9 CL5 1 20 20 12 0 105.509 0.173 0.000 0.000 0.200 C3 C4 #4 C5 #5 C6 1 1 1 2 0 147.187 0.440 -0.295 0.438 0.584 C3 C4 #4 C5 #5 C9 1 1 1 20 5 38.978 0.271 0.200 -0.800 1.500 C3 C4 #4 C5 #5 CL1 1 1 1 12 0 -82.013 0.208 -0.678 0.417 0.624 C3 C4 #4 C10 #10 CL6 1 1 1 12 0 67.904 -0.082 -0.678 0.417 0.624 C3 C4 #4 C10 #10 H6 1 1 1 5 0 -171.809 0.002 0.639 -0.630 0.264 C4 C3 #3 C2 #2 C9 1 1 20 20 5 52.736 0.013 0.000 0.000 0.350 C4 C3 #3 C2 #2 H2 1 1 20 5 0 -175.229 0.005 0.000 0.000 0.350 C4 C5 #5 C6 #6 C7 1 1 2 2 0 -86.072 -0.242 -0.494 0.274 -0.630 C4 C5 #5 C6 #6 CL2 1 1 2 12 0 86.680 0.000 0.000 0.000 0.000 C4 C5 #5 C9 #9 C8 1 1 20 20 0 86.238 0.141 0.000 0.000 0.350 C4 C5 #5 C9 #9 CL5 1 1 20 12 0 -140.964 0.255 0.000 0.000 0.350 C4 C10 #10 C1 #1 C8 1 1 20 20 0 -69.330 0.020 0.000 0.000 0.350 C4 C10 #10 C1 #1 H1 1 1 20 5 0 152.668 0.151 0.000 0.000 0.350 C5 C4 #4 C3 #3 H3 1 1 1 5 0 -174.763 0.001 0.639 -0.630 0.264 C5 C4 #4 C3 #3 H4 1 1 1 5 0 60.649 -0.002 0.639 -0.630 0.264 C5 C4 #4 C10 #10 CL6 1 1 1 12 0 174.244 0.017 -0.678 0.417 0.624 C5 C4 #4 C10 #10 H6 1 1 1 5 0 -65.469 -0.064 0.639 -0.630 0.264 C5 C6 #6 C7 #7 C8 1 2 2 20 5 -0.530 0.001 0.000 12.000 0.000 C5 C6 #6 C7 #7 CL3 1 2 2 12 0 173.375 0.160 0.000 12.000 0.000 C5 C9 #9 C2 #2 H2 1 20 20 5 0 -163.017 0.073 0.067 0.081 0.347 C5 C9 #9 C8 #8 C7 1 20 20 2 5 31.988 0.106 0.000 0.000 0.236 C5 C9 #9 C8 #8 CL4 1 20 20 12 0 160.851 0.046 0.000 0.000 0.200 C6 C5 #5 C4 #4 C10 2 1 1 1 0 40.792 0.063 -0.295 0.438 0.584 C6 C5 #5 C4 #4 H5 2 1 1 5 0 -87.786 -0.180 0.321 -0.411 0.144 C6 C5 #5 C9 #9 C8 2 1 20 20 5 -31.713 0.159 0.000 0.000 0.350 C6 C5 #5 C9 #9 CL5 2 1 20 12 0 101.086 0.271 0.000 0.000 0.350 C6 C7 #7 C8 #8 C9 2 2 20 20 0 -20.831 0.000 0.000 0.000 0.000 C6 C7 #7 C8 #8 CL4 2 2 20 12 0 -151.628 0.000 0.000 0.000 0.000 C7 C6 #6 C5 #5 C9 2 2 1 20 5 21.375 -0.467 0.000 0.000 -0.650 C7 C6 #6 C5 #5 CL1 2 2 1 12 0 144.606 -0.416 0.000 0.000 -0.650 C7 C8 #8 C1 #1 C10 2 20 20 1 0 -22.007 0.141 0.000 0.000 0.200 C7 C8 #8 C1 #1 H1 2 20 20 5 0 116.223 0.198 0.000 0.000 0.200 C7 C8 #8 C9 #9 CL5 2 20 20 12 0 -99.974 0.150 0.000 0.000 0.200 C8 C1 #1 C2 #2 C9 20 20 20 20 4 22.650 0.000 0.000 0.000 0.000 C8 C1 #1 C2 #2 H2 20 20 20 5 0 -96.715 0.181 -0.057 0.000 0.307 C8 C1 #1 C10 #10 CL6 20 20 1 12 0 170.599 0.021 0.000 0.000 0.350 C8 C1 #1 C10 #10 H6 20 20 1 5 0 52.265 0.015 0.000 0.000 0.361 C8 C7 #7 C6 #6 CL2 20 2 2 12 0 -172.874 0.185 0.000 12.000 0.000 C8 C9 #9 C2 #2 H2 20 20 20 5 0 95.852 0.174 -0.057 0.000 0.307 C8 C9 #9 C5 #5 CL1 20 20 1 12 0 -154.937 0.130 0.000 0.000 0.350 C9 C2 #2 C1 #1 C10 20 20 20 1 0 -93.224 -0.012 -0.063 -0.064 0.140 C9 C2 #2 C1 #1 H1 20 20 20 5 0 139.362 0.228 -0.057 0.000 0.307 C9 C2 #2 C3 #3 H3 20 20 1 5 0 172.022 0.016 0.000 0.000 0.361 C9 C2 #2 C3 #3 H4 20 20 1 5 0 -65.941 0.009 0.000 0.000 0.361 C9 C5 #5 C4 #4 C10 20 1 1 1 0 -67.417 0.011 0.000 0.000 0.300 C9 C5 #5 C4 #4 H5 20 1 1 5 0 164.005 0.050 0.000 0.000 0.300 C9 C5 #5 C6 #6 CL2 20 1 2 12 0 -165.872 0.000 0.000 0.000 0.000 C9 C8 #8 C1 #1 C10 20 20 20 1 0 80.993 -0.061 -0.063 -0.064 0.140 C9 C8 #8 C1 #1 H1 20 20 20 5 0 -140.778 0.218 -0.057 0.000 0.307 C9 C8 #8 C7 #7 CL3 20 20 2 12 0 165.225 0.000 0.000 0.000 0.000 C10 C1 #1 C2 #2 H2 1 20 20 5 0 147.411 0.226 0.067 0.081 0.347 C10 C1 #1 C8 #8 CL4 1 20 20 12 0 -159.244 0.053 0.000 0.000 0.200 C10 C4 #4 C3 #3 H3 1 1 1 5 0 -63.167 -0.036 0.639 -0.630 0.264 C10 C4 #4 C3 #3 H4 1 1 1 5 0 172.245 0.002 0.639 -0.630 0.264 C10 C4 #4 C5 #5 CL1 1 1 1 12 0 171.591 0.035 -0.678 0.417 0.624 CL1 C5 #5 C4 #4 H5 12 1 1 5 0 43.014 0.380 0.678 -0.602 0.398 CL1 C5 #5 C6 #6 CL2 12 1 2 12 0 -42.642 0.000 0.000 0.000 0.000 CL1 C5 #5 C9 #9 CL5 12 1 20 12 0 -22.139 0.245 0.000 0.000 0.350 CL2 C6 #6 C7 #7 CL3 12 2 2 12 0 1.031 0.004 0.000 12.000 0.000 CL3 C7 #7 C8 #8 CL4 12 2 20 12 0 34.428 0.000 0.000 0.000 0.000 CL4 C8 #8 C1 #1 H1 12 20 20 5 0 -21.015 0.215 -0.072 -0.269 0.439 CL4 C8 #8 C9 #9 CL5 12 20 20 12 0 28.889 0.106 0.000 0.000 0.200 CL5 C9 #9 C2 #2 H2 12 20 20 5 0 -28.143 0.113 -0.072 -0.269 0.439 CL6 C10 #10 C1 #1 H1 12 1 20 5 0 32.597 0.151 0.000 0.000 0.350 CL6 C10 #10 C4 #4 H5 12 1 1 5 0 -56.722 0.107 0.678 -0.602 0.398 H1 C1 #1 C2 #2 H2 5 20 20 5 0 19.997 0.318 0.000 0.000 0.424 H1 C1 #1 C10 #10 H6 5 20 1 5 0 -85.737 0.134 0.000 0.000 0.344 H2 C2 #2 C3 #3 H3 5 20 1 5 0 -55.943 0.004 0.000 0.000 0.344 H2 C2 #2 C3 #3 H4 5 20 1 5 0 66.094 0.009 0.000 0.000 0.344 H3 C3 #3 C4 #4 H5 5 1 1 5 0 60.560 -0.839 0.284 -1.386 0.314 H4 C3 #3 C4 #4 H5 5 1 1 5 0 -64.028 -0.913 0.284 -1.386 0.314 H5 C4 #4 C10 #10 H6 5 1 1 5 0 63.565 -0.903 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 5.4519 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.689 22.594 66.733 -44.139 -8.905 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C1 #1 2.714 2.828 4.325 -1.497 0.000 3.938 0.068 C6 #6 C1 #1 3.063 1.005 1.850 -0.844 0.000 4.075 0.067 C6 #6 C2 #2 3.477 0.092 0.466 -0.374 0.000 4.075 0.067 C6 #6 C3 #3 3.729 -0.035 0.202 -0.237 0.000 4.075 0.067 C7 #7 C2 #2 3.387 0.187 0.630 -0.443 0.000 4.075 0.067 C7 #7 C3 #3 4.122 -0.066 0.057 -0.123 0.000 4.075 0.067 C7 #7 C4 #4 3.237 0.446 1.039 -0.593 0.000 4.075 0.067 C8 #8 C3 #3 3.341 0.112 0.507 -0.395 0.000 3.938 0.068 C8 #8 C4 #4 3.023 0.769 1.521 -0.753 0.000 3.938 0.068 C10 #10 C6 #6 2.862 2.267 3.570 -1.303 0.045 4.075 0.067 C10 #10 C7 #7 2.931 1.736 2.855 -1.120 0.581 4.075 0.067 C10 #10 C9 #9 2.887 1.410 2.421 -1.011 7.132 3.938 0.068 CL1 #11 C1 #1 4.401 -0.108 0.041 -0.149 0.000 4.017 0.136 CL1 #11 C2 #2 3.743 -0.100 0.331 -0.431 0.000 4.017 0.136 CL1 #11 C3 #3 3.262 0.614 1.664 -1.050 0.000 4.017 0.136 CL1 #11 C7 #7 3.866 -0.103 0.325 -0.428 -0.443 4.142 0.136 CL1 #11 C8 #8 4.032 -0.136 0.130 -0.265 -7.184 4.017 0.136 CL1 #11 C10 #10 4.120 -0.132 0.098 -0.230 -5.022 4.017 0.136 CL2 #12 C1 #1 4.597 -0.089 0.023 -0.112 0.000 4.017 0.136 CL2 #12 C4 #4 3.635 -0.048 0.473 -0.522 0.000 4.017 0.136 CL2 #12 C8 #8 3.997 -0.136 0.145 -0.281 -3.498 4.017 0.136 CL2 #12 C9 #9 4.033 -0.136 0.129 -0.265 -2.476 4.017 0.136 CL2 #12 C10 #10 3.987 -0.136 0.150 -0.286 -3.340 4.017 0.136 CL2 #12 CL1 #11 3.313 1.306 3.472 -2.166 3.007 4.089 0.276 CL3 #13 C1 #1 3.852 -0.126 0.231 -0.357 0.000 4.017 0.136 CL3 #13 C4 #4 4.762 -0.074 0.015 -0.089 0.000 4.017 0.136 CL3 #13 C5 #5 4.024 -0.136 0.133 -0.269 -3.665 4.017 0.136 CL3 #13 C9 #9 4.068 -0.135 0.115 -0.250 -2.455 4.017 0.136 CL3 #13 C10 #10 4.128 -0.132 0.096 -0.227 -3.227 4.017 0.136 CL3 #13 CL2 #12 3.331 1.176 3.267 -2.091 1.444 4.089 0.276 CL4 #14 C2 #2 3.314 0.449 1.398 -0.949 0.000 4.017 0.136 CL4 #14 C3 #3 4.755 -0.075 0.015 -0.090 0.000 4.017 0.136 CL4 #14 C4 #4 4.747 -0.075 0.015 -0.091 0.000 4.017 0.136 CL4 #14 C5 #5 4.108 -0.133 0.102 -0.235 -7.438 4.017 0.136 CL4 #14 C6 #6 3.904 -0.113 0.288 -0.401 -0.033 4.142 0.136 CL4 #14 C10 #10 4.227 -0.124 0.070 -0.195 -4.897 4.017 0.136 CL4 #14 CL3 #13 3.372 0.922 2.857 -1.935 2.955 4.089 0.276 CL5 #15 C1 #1 3.793 -0.115 0.280 -0.395 0.000 4.017 0.136 CL5 #15 C3 #3 3.648 -0.056 0.453 -0.510 0.000 4.017 0.136 CL5 #15 C4 #4 3.987 -0.136 0.149 -0.285 0.000 4.017 0.136 CL5 #15 C6 #6 3.596 0.095 0.780 -0.685 -0.036 4.142 0.136 CL5 #15 C7 #7 3.622 0.063 0.717 -0.654 -0.472 4.142 0.136 CL5 #15 C10 #10 4.651 -0.084 0.020 -0.104 -5.940 4.017 0.136 CL5 #15 CL1 #11 3.201 2.334 5.036 -2.701 6.442 4.089 0.276 CL5 #15 CL2 #12 5.035 -0.122 0.018 -0.140 2.651 4.089 0.276 CL5 #15 CL3 #13 5.080 -0.116 0.016 -0.132 2.628 4.089 0.276 CL5 #15 CL4 #14 3.389 0.824 2.696 -1.872 6.091 4.089 0.276 CL6 #16 C2 #2 3.468 0.122 0.830 -0.708 0.000 4.017 0.136 CL6 #16 C3 #3 3.104 1.400 2.846 -1.446 0.000 4.017 0.136 CL6 #16 C5 #5 4.159 -0.130 0.087 -0.216 -7.347 4.017 0.136 CL6 #16 C6 #6 4.611 -0.101 0.034 -0.135 -0.037 4.142 0.136 CL6 #16 C7 #7 4.644 -0.098 0.031 -0.129 -0.492 4.142 0.136 CL6 #16 C8 #8 4.212 -0.126 0.074 -0.199 -6.880 4.017 0.136 CL6 #16 C9 #9 4.426 -0.105 0.038 -0.144 -6.239 4.017 0.136 H1 #17 C3 #3 3.281 -0.013 0.089 -0.103 0.000 3.599 0.028 H1 #17 C4 #4 3.349 -0.020 0.069 -0.090 0.000 3.599 0.028 H1 #17 C5 #5 3.807 -0.025 0.014 -0.039 0.000 3.599 0.028 H1 #17 C6 #6 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025 H1 #17 C7 #7 3.351 0.004 0.114 -0.110 0.000 3.793 0.025 H1 #17 C9 #9 3.103 0.027 0.174 -0.148 0.000 3.599 0.028 H1 #17 CL4 #14 2.919 0.416 0.917 -0.500 0.000 3.713 0.053 H1 #17 CL6 #16 2.827 0.668 1.282 -0.614 0.000 3.713 0.053 H2 #18 C4 #4 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028 H2 #18 C5 #5 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H2 #18 C8 #8 2.796 0.267 0.555 -0.288 0.000 3.599 0.028 H2 #18 C10 #10 3.385 -0.023 0.061 -0.084 0.000 3.599 0.028 H2 #18 CL4 #14 3.354 -0.017 0.187 -0.204 0.000 3.713 0.053 H2 #18 CL5 #15 3.012 0.243 0.652 -0.409 0.000 3.713 0.053 H2 #18 CL6 #16 4.134 -0.039 0.013 -0.052 0.000 3.713 0.053 H2 #18 H1 #17 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 H3 #19 C1 #1 2.932 0.119 0.332 -0.212 0.000 3.599 0.028 H3 #19 C5 #5 3.425 -0.025 0.053 -0.078 0.000 3.599 0.028 H3 #19 C9 #9 3.393 -0.023 0.059 -0.082 0.000 3.599 0.028 H3 #19 C10 #10 2.686 0.466 0.839 -0.373 0.000 3.599 0.028 H3 #19 CL6 #16 2.701 1.202 2.026 -0.824 0.000 3.713 0.053 H3 #19 H2 #18 2.650 -0.002 0.089 -0.091 0.000 2.970 0.022 H4 #20 C1 #1 3.451 -0.026 0.048 -0.074 0.000 3.599 0.028 H4 #20 C5 #5 2.669 0.505 0.894 -0.388 0.000 3.599 0.028 H4 #20 C9 #9 2.695 0.446 0.812 -0.365 0.000 3.599 0.028 H4 #20 C10 #10 3.400 -0.024 0.058 -0.081 0.000 3.599 0.028 H4 #20 CL1 #11 2.891 0.483 1.016 -0.532 0.000 3.713 0.053 H4 #20 CL5 #15 3.456 -0.038 0.129 -0.168 0.000 3.713 0.053 H4 #20 CL6 #16 4.134 -0.039 0.013 -0.052 0.000 3.713 0.053 H4 #20 H2 #18 2.708 -0.010 0.069 -0.079 0.000 2.970 0.022 H5 #21 C1 #1 3.387 -0.023 0.060 -0.083 0.000 3.599 0.028 H5 #21 C2 #2 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028 H5 #21 C6 #6 3.133 0.079 0.249 -0.170 0.000 3.793 0.025 H5 #21 C7 #7 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025 H5 #21 C9 #9 3.426 -0.025 0.052 -0.077 0.000 3.599 0.028 H5 #21 CL1 #11 2.905 0.450 0.966 -0.516 0.000 3.713 0.053 H5 #21 CL2 #12 3.691 -0.053 0.057 -0.109 0.000 3.713 0.053 H5 #21 CL6 #16 3.023 0.227 0.627 -0.400 0.000 3.713 0.053 H5 #21 H3 #19 2.652 -0.002 0.088 -0.090 0.000 2.970 0.022 H5 #21 H4 #20 2.664 -0.004 0.083 -0.088 0.000 2.970 0.022 H6 #22 C2 #2 3.360 -0.021 0.067 -0.088 0.000 3.599 0.028 H6 #22 C3 #3 3.395 -0.024 0.059 -0.082 0.000 3.599 0.028 H6 #22 C5 #5 2.856 0.192 0.444 -0.252 0.000 3.599 0.028 H6 #22 C6 #6 2.618 1.011 1.550 -0.538 0.000 3.793 0.025 H6 #22 C7 #7 2.644 0.908 1.412 -0.504 0.000 3.793 0.025 H6 #22 C8 #8 2.892 0.154 0.386 -0.232 0.000 3.599 0.028 H6 #22 C9 #9 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028 H6 #22 CL2 #12 3.427 -0.034 0.144 -0.177 0.000 3.713 0.053 H6 #22 CL3 #13 3.496 -0.043 0.112 -0.156 0.000 3.713 0.053 H6 #22 H1 #17 2.789 -0.017 0.048 -0.065 0.000 2.970 0.022 H6 #22 H5 #21 2.651 -0.002 0.089 -0.091 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BETA-D-RIBOPYRANOSYL 2,3,4-BICYCLOPHOSPHITE 981051418 New Structure Name/Conformational Index: KICLAJ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 3 PI PAIR ON O OR S 5 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 6 SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 O1 #2 OP O2 #3 OPO2 O3 #4 OR O4 #5 OPO2 O5 #6 OR O6 #7 OR C1 #8 CR C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CR C6 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HOR H5 #18 HP H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 32 O2 #3 6 O3 #4 6 O4 #5 6 O5 #6 6 O6 #7 6 C1 #8 1 C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 1 C6 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 21 H5 #18 71 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 0.000 O6 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.279 O1 #2 -0.700 O2 #3 -0.551 O3 #4 -0.680 O4 #5 -0.551 O5 #6 -0.560 O6 #7 -0.560 C1 #8 0.560 C2 #9 0.280 C3 #10 0.280 C4 #11 0.280 C5 #12 0.280 C6 #13 0.280 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.400 H5 #18 -0.036 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 3.16373 Bond Stretching 1.26391 Angle Bending 5.79781 Out-of-Plane Bending 0.00000 Stretch-Bend 0.42292 Bond Torsion Rotatable Bonds 2.35759 Ring Bonds 9.41849 Total Torsion 11.77607 Nonbonded vdW Repulsion 43.41383 vdW Attraction -26.27301 Net vdW 17.14082 Electrostatic -33.23780 RMS gradient = 2.27E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 32 0 1.503 1.510 -0.007 0.031 8.296 P1 #1 O2 #3 25 6 0 1.624 1.630 -0.006 0.014 5.243 P1 #1 O4 #5 25 6 0 1.620 1.630 -0.010 0.035 5.243 P1 #1 H5 #18 25 71 0 1.409 1.411 -0.002 0.001 3.001 O2 #3 C2 #9 6 1 0 1.430 1.418 0.012 0.051 5.047 O3 #4 C3 #10 6 1 0 1.434 1.418 0.016 0.096 5.047 O3 #4 H4 #17 6 21 0 0.976 0.972 0.004 0.008 7.794 O4 #5 C4 #11 6 1 0 1.429 1.418 0.011 0.044 5.047 O5 #6 C1 #8 6 1 0 1.430 1.418 0.012 0.053 5.047 O5 #6 C5 #12 6 1 0 1.432 1.418 0.014 0.069 5.047 O6 #7 C1 #8 6 1 0 1.430 1.418 0.012 0.055 5.047 O6 #7 C6 #13 6 1 0 1.423 1.418 0.005 0.011 5.047 C1 #8 C2 #9 1 1 0 1.543 1.508 0.035 0.353 4.258 C1 #8 H1 #14 1 5 0 1.097 1.093 0.004 0.005 4.766 C2 #9 C3 #10 1 1 0 1.530 1.508 0.022 0.138 4.258 C2 #9 H2 #15 1 5 0 1.096 1.093 0.003 0.002 4.766 C3 #10 C4 #11 1 1 0 1.530 1.508 0.022 0.143 4.258 C3 #10 H3 #16 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #11 C5 #12 1 1 0 1.530 1.508 0.022 0.145 4.258 C4 #11 H6 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #12 H7 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #12 H8 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #13 H9 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #13 H10 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #13 H11 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.2639 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 6 0 110.811 109.688 1.123 0.041 1.501 O1 P1 #1 O4 32 25 6 0 111.300 109.688 1.612 0.085 1.501 O1 P1 #1 H5 32 25 71 0 122.443 117.733 4.710 0.302 0.642 O2 P1 #1 O4 6 25 6 0 100.946 99.311 1.635 0.102 1.769 O2 P1 #1 H5 6 25 71 0 104.434 100.242 4.192 0.316 0.844 O4 P1 #1 H5 6 25 71 0 104.591 100.242 4.349 0.339 0.844 P1 O2 #3 C2 25 6 1 0 118.678 115.581 3.097 0.225 1.095 C3 O3 #4 H4 1 6 21 0 107.464 106.503 0.961 0.016 0.793 P1 O4 #5 C4 25 6 1 0 118.592 115.581 3.011 0.213 1.095 C1 O5 #6 C5 1 6 1 0 114.390 106.926 7.464 1.386 1.197 C1 O6 #7 C6 1 6 1 0 111.617 106.926 4.691 0.559 1.197 O5 C1 #8 O6 6 1 6 0 111.152 111.368 -0.216 0.001 1.156 O5 C1 #8 C2 6 1 1 0 111.903 108.133 3.770 0.301 0.992 O5 C1 #8 H1 6 1 5 0 106.954 108.577 -1.623 0.046 0.781 O6 C1 #8 C2 6 1 1 0 108.819 108.133 0.686 0.010 0.992 O6 C1 #8 H1 6 1 5 0 109.530 108.577 0.953 0.015 0.781 C2 C1 #8 H1 1 1 5 0 108.416 110.549 -2.133 0.064 0.636 O2 C2 #9 C1 6 1 1 0 109.230 108.133 1.097 0.026 0.992 O2 C2 #9 C3 6 1 1 0 111.858 108.133 3.725 0.294 0.992 O2 C2 #9 H2 6 1 5 0 107.151 108.577 -1.426 0.035 0.781 C1 C2 #9 C3 1 1 1 0 108.653 109.608 -0.955 0.017 0.851 C1 C2 #9 H2 1 1 5 0 110.540 110.549 -0.009 0.000 0.636 C3 C2 #9 H2 1 1 5 0 109.411 110.549 -1.138 0.018 0.636 O3 C3 #10 C2 6 1 1 0 110.509 108.133 2.376 0.121 0.992 O3 C3 #10 C4 6 1 1 0 109.948 108.133 1.815 0.071 0.992 O3 C3 #10 H3 6 1 5 0 107.242 108.577 -1.335 0.031 0.781 C2 C3 #10 C4 1 1 1 0 107.060 109.608 -2.548 0.123 0.851 C2 C3 #10 H3 1 1 5 0 111.743 110.549 1.194 0.020 0.636 C4 C3 #10 H3 1 1 5 0 110.359 110.549 -0.190 0.001 0.636 O4 C4 #11 C3 6 1 1 0 112.193 108.133 4.060 0.348 0.992 O4 C4 #11 C5 6 1 1 0 107.464 108.133 -0.669 0.010 0.992 O4 C4 #11 H6 6 1 5 0 107.209 108.577 -1.368 0.032 0.781 C3 C4 #11 C5 1 1 1 0 108.375 109.608 -1.233 0.029 0.851 C3 C4 #11 H6 1 1 5 0 110.655 110.549 0.106 0.000 0.636 C5 C4 #11 H6 1 1 5 0 110.918 110.549 0.369 0.002 0.636 O5 C5 #12 C4 6 1 1 0 111.951 108.133 3.818 0.309 0.992 O5 C5 #12 H7 6 1 5 0 109.094 108.577 0.517 0.005 0.781 O5 C5 #12 H8 6 1 5 0 106.529 108.577 -2.048 0.073 0.781 C4 C5 #12 H7 1 1 5 0 111.264 110.549 0.715 0.007 0.636 C4 C5 #12 H8 1 1 5 0 109.999 110.549 -0.550 0.004 0.636 H7 C5 #12 H8 5 1 5 0 107.810 108.836 -1.026 0.012 0.516 O6 C6 #13 H9 6 1 5 0 108.139 108.577 -0.438 0.003 0.781 O6 C6 #13 H10 6 1 5 0 110.902 108.577 2.325 0.091 0.781 O6 C6 #13 H11 6 1 5 0 110.591 108.577 2.014 0.068 0.781 H9 C6 #13 H10 5 1 5 0 108.387 108.836 -0.449 0.002 0.516 H9 C6 #13 H11 5 1 5 0 108.459 108.836 -0.377 0.002 0.516 H10 C6 #13 H11 5 1 5 0 110.276 108.836 1.440 0.023 0.516 TOTAL ANGLE STRAIN ENERGY = 5.7978 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 6 0 110.811 1.123 -0.007 -0.006 0.300 O2 P1 #1 O1 6 25 32 0 110.811 1.123 -0.006 -0.005 0.300 O1 P1 #1 O4 32 25 6 0 111.300 1.612 -0.007 -0.009 0.300 O4 P1 #1 O1 6 25 32 0 111.300 1.612 -0.010 -0.012 0.300 O1 P1 #1 H5 32 25 71 0 122.443 4.710 -0.007 -0.013 0.150 O2 P1 #1 O4 6 25 6 0 100.946 1.635 -0.006 -0.007 0.300 O4 P1 #1 O2 6 25 6 0 100.946 1.635 -0.010 -0.012 0.300 O2 P1 #1 H5 6 25 71 0 104.434 4.192 -0.006 -0.009 0.150 O4 P1 #1 H5 6 25 71 0 104.591 4.349 -0.010 -0.016 0.150 P1 O2 #3 C2 25 6 1 0 118.678 3.097 -0.006 -0.023 0.500 C2 O2 #3 P1 1 6 25 0 118.678 3.097 0.012 0.028 0.300 C3 O3 #4 H4 1 6 21 0 107.464 0.961 0.016 0.010 0.256 H4 O3 #4 C3 21 6 1 0 107.464 0.961 0.004 0.001 0.143 P1 O4 #5 C4 25 6 1 0 118.592 3.011 -0.010 -0.036 0.500 C4 O4 #5 P1 1 6 25 0 118.592 3.011 0.011 0.025 0.300 C1 O5 #6 C5 1 6 1 0 114.390 7.464 0.012 0.071 0.309 C5 O5 #6 C1 1 6 1 0 114.390 7.464 0.014 0.081 0.309 C1 O6 #7 C6 1 6 1 0 111.617 4.691 0.012 0.045 0.309 C6 O6 #7 C1 1 6 1 0 111.617 4.691 0.005 0.020 0.309 O5 C1 #8 O6 6 1 6 0 111.152 -0.216 0.012 -0.002 0.320 O6 C1 #8 O5 6 1 6 0 111.152 -0.216 0.012 -0.002 0.320 O5 C1 #8 C2 6 1 1 0 111.903 3.770 0.012 0.048 0.417 C2 C1 #8 O5 1 1 6 0 111.903 3.770 0.035 0.058 0.173 O5 C1 #8 H1 6 1 5 0 106.954 -1.623 0.012 -0.022 0.436 H1 C1 #8 O5 5 1 6 0 106.954 -1.623 0.004 0.000 0.013 O6 C1 #8 C2 6 1 1 0 108.819 0.686 0.012 0.009 0.417 C2 C1 #8 O6 1 1 6 0 108.819 0.686 0.035 0.010 0.173 O6 C1 #8 H1 6 1 5 0 109.530 0.953 0.012 0.013 0.436 H1 C1 #8 O6 5 1 6 0 109.530 0.953 0.004 0.000 0.013 C2 C1 #8 H1 1 1 5 0 108.416 -2.133 0.035 -0.043 0.227 H1 C1 #8 C2 5 1 1 0 108.416 -2.133 0.004 -0.001 0.070 O2 C2 #9 C1 6 1 1 0 109.230 1.097 0.012 0.014 0.417 C1 C2 #9 O2 1 1 6 0 109.230 1.097 0.035 0.017 0.173 O2 C2 #9 C3 6 1 1 0 111.858 3.725 0.012 0.047 0.417 C3 C2 #9 O2 1 1 6 0 111.858 3.725 0.022 0.035 0.173 O2 C2 #9 H2 6 1 5 0 107.151 -1.426 0.012 -0.019 0.436 H2 C2 #9 O2 5 1 6 0 107.151 -1.426 0.003 0.000 0.013 C1 C2 #9 C3 1 1 1 0 108.653 -0.955 0.035 -0.017 0.206 C3 C2 #9 C1 1 1 1 0 108.653 -0.955 0.022 -0.011 0.206 C1 C2 #9 H2 1 1 5 0 110.540 -0.009 0.035 0.000 0.227 H2 C2 #9 C1 5 1 1 0 110.540 -0.009 0.003 0.000 0.070 C3 C2 #9 H2 1 1 5 0 109.411 -1.138 0.022 -0.014 0.227 H2 C2 #9 C3 5 1 1 0 109.411 -1.138 0.003 -0.001 0.070 O3 C3 #10 C2 6 1 1 0 110.509 2.376 0.016 0.041 0.417 C2 C3 #10 O3 1 1 6 0 110.509 2.376 0.022 0.022 0.173 O3 C3 #10 C4 6 1 1 0 109.948 1.815 0.016 0.031 0.417 C4 C3 #10 O3 1 1 6 0 109.948 1.815 0.022 0.017 0.173 O3 C3 #10 H3 6 1 5 0 107.242 -1.335 0.016 -0.024 0.436 H3 C3 #10 O3 5 1 6 0 107.242 -1.335 0.003 0.000 0.013 C2 C3 #10 C4 1 1 1 0 107.060 -2.548 0.022 -0.029 0.206 C4 C3 #10 C2 1 1 1 0 107.060 -2.548 0.022 -0.029 0.206 C2 C3 #10 H3 1 1 5 0 111.743 1.194 0.022 0.015 0.227 H3 C3 #10 C2 5 1 1 0 111.743 1.194 0.003 0.001 0.070 C4 C3 #10 H3 1 1 5 0 110.359 -0.190 0.022 -0.002 0.227 H3 C3 #10 C4 5 1 1 0 110.359 -0.190 0.003 0.000 0.070 O4 C4 #11 C3 6 1 1 0 112.193 4.060 0.011 0.047 0.417 C3 C4 #11 O4 1 1 6 0 112.193 4.060 0.022 0.039 0.173 O4 C4 #11 C5 6 1 1 0 107.464 -0.669 0.011 -0.008 0.417 C5 C4 #11 O4 1 1 6 0 107.464 -0.669 0.022 -0.006 0.173 O4 C4 #11 H6 6 1 5 0 107.209 -1.368 0.011 -0.017 0.436 H6 C4 #11 O4 5 1 6 0 107.209 -1.368 0.002 0.000 0.013 C3 C4 #11 C5 1 1 1 0 108.375 -1.233 0.022 -0.014 0.206 C5 C4 #11 C3 1 1 1 0 108.375 -1.233 0.022 -0.014 0.206 C3 C4 #11 H6 1 1 5 0 110.655 0.106 0.022 0.001 0.227 H6 C4 #11 C3 5 1 1 0 110.655 0.106 0.002 0.000 0.070 C5 C4 #11 H6 1 1 5 0 110.918 0.369 0.022 0.005 0.227 H6 C4 #11 C5 5 1 1 0 110.918 0.369 0.002 0.000 0.070 O5 C5 #12 C4 6 1 1 0 111.951 3.818 0.014 0.056 0.417 C4 C5 #12 O5 1 1 6 0 111.951 3.818 0.022 0.037 0.173 O5 C5 #12 H7 6 1 5 0 109.094 0.517 0.014 0.008 0.436 H7 C5 #12 O5 5 1 6 0 109.094 0.517 0.003 0.000 0.013 O5 C5 #12 H8 6 1 5 0 106.529 -2.048 0.014 -0.031 0.436 H8 C5 #12 O5 5 1 6 0 106.529 -2.048 0.002 0.000 0.013 C4 C5 #12 H7 1 1 5 0 111.264 0.715 0.022 0.009 0.227 H7 C5 #12 C4 5 1 1 0 111.264 0.715 0.003 0.000 0.070 C4 C5 #12 H8 1 1 5 0 109.999 -0.550 0.022 -0.007 0.227 H8 C5 #12 C4 5 1 1 0 109.999 -0.550 0.002 0.000 0.070 H7 C5 #12 H8 5 1 5 0 107.810 -1.026 0.003 -0.001 0.115 H8 C5 #12 H7 5 1 5 0 107.810 -1.026 0.002 -0.001 0.115 O6 C6 #13 H9 6 1 5 0 108.139 -0.438 0.005 -0.003 0.436 H9 C6 #13 O6 5 1 6 0 108.139 -0.438 0.000 0.000 0.013 O6 C6 #13 H10 6 1 5 0 110.902 2.325 0.005 0.014 0.436 H10 C6 #13 O6 5 1 6 0 110.902 2.325 0.001 0.000 0.013 O6 C6 #13 H11 6 1 5 0 110.591 2.014 0.005 0.012 0.436 H11 C6 #13 O6 5 1 6 0 110.591 2.014 0.001 0.000 0.013 H9 C6 #13 H10 5 1 5 0 108.387 -0.449 0.000 0.000 0.115 H10 C6 #13 H9 5 1 5 0 108.387 -0.449 0.001 0.000 0.115 H9 C6 #13 H11 5 1 5 0 108.459 -0.377 0.000 0.000 0.115 H11 C6 #13 H9 5 1 5 0 108.459 -0.377 0.001 0.000 0.115 H10 C6 #13 H11 5 1 5 0 110.276 1.440 0.001 0.000 0.115 H11 C6 #13 H10 5 1 5 0 110.276 1.440 0.001 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4229 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O2 #3 C2 #9 C1 25 6 1 1 0 114.553 0.196 0.000 0.000 0.200 P1 O2 #3 C2 #9 C3 25 6 1 1 0 -5.772 0.195 0.000 0.000 0.200 P1 O2 #3 C2 #9 H2 25 6 1 5 0 -125.676 0.060 0.000 0.000 0.061 P1 O4 #5 C4 #11 C3 25 6 1 1 0 0.222 0.200 0.000 0.000 0.200 P1 O4 #5 C4 #11 C5 25 6 1 1 0 -118.806 0.200 0.000 0.000 0.200 P1 O4 #5 C4 #11 H6 25 6 1 5 0 121.901 0.061 0.000 0.000 0.061 O1 P1 #1 O2 #3 C2 32 25 6 1 0 -162.898 0.220 1.205 0.914 0.612 O1 P1 #1 O4 #5 C4 32 25 6 1 0 165.664 0.157 1.205 0.914 0.612 O2 P1 #1 O4 #5 C4 6 25 6 1 0 48.031 0.074 0.000 0.000 0.777 O2 C2 #9 C1 #8 O5 6 1 1 6 0 -65.741 1.471 0.408 1.397 0.961 O2 C2 #9 C1 #8 O6 6 1 1 6 0 171.037 0.088 0.408 1.397 0.961 O2 C2 #9 C1 #8 H1 6 1 1 5 0 51.977 0.149 -0.654 1.072 0.279 O2 C2 #9 C3 #10 O3 6 1 1 6 0 -59.682 1.348 0.408 1.397 0.961 O2 C2 #9 C3 #10 C4 6 1 1 1 0 60.042 0.803 -0.688 1.757 0.477 O2 C2 #9 C3 #10 H3 6 1 1 5 0 -179.015 0.000 -0.654 1.072 0.279 O3 C3 #10 C2 #9 C1 6 1 1 1 0 179.657 0.000 -0.688 1.757 0.477 O3 C3 #10 C2 #9 H2 6 1 1 5 0 58.888 0.290 -0.654 1.072 0.279 O3 C3 #10 C4 #11 O4 6 1 1 6 0 62.978 1.411 0.408 1.397 0.961 O3 C3 #10 C4 #11 C5 6 1 1 1 0 -178.530 0.002 -0.688 1.757 0.477 O3 C3 #10 C4 #11 H6 6 1 1 5 0 -56.709 0.245 -0.654 1.072 0.279 O4 P1 #1 O2 #3 C2 6 25 6 1 0 -44.908 0.115 0.000 0.000 0.777 O4 C4 #11 C3 #10 C2 6 1 1 1 0 -57.105 0.711 -0.688 1.757 0.477 O4 C4 #11 C3 #10 H3 6 1 1 5 0 -178.922 0.001 -0.654 1.072 0.279 O4 C4 #11 C5 #12 O5 6 1 1 6 0 63.380 1.419 0.408 1.397 0.961 O4 C4 #11 C5 #12 H7 6 1 1 5 0 -174.256 0.015 -0.654 1.072 0.279 O4 C4 #11 C5 #12 H8 6 1 1 5 0 -54.855 0.207 -0.654 1.072 0.279 O5 C1 #8 O6 #7 C6 6 1 6 1 0 68.599 -0.423 0.229 -0.710 0.722 O5 C1 #8 C2 #9 C3 6 1 1 1 0 56.530 0.693 -0.688 1.757 0.477 O5 C1 #8 C2 #9 H2 6 1 1 5 0 176.600 0.005 -0.654 1.072 0.279 O5 C5 #12 C4 #11 C3 6 1 1 1 0 -58.069 0.741 -0.688 1.757 0.477 O5 C5 #12 C4 #11 H6 6 1 1 5 0 -179.729 0.000 -0.654 1.072 0.279 O6 C1 #8 O5 #6 C5 6 1 6 1 0 68.466 -0.423 0.229 -0.710 0.722 O6 C1 #8 C2 #9 C3 6 1 1 1 0 -66.693 1.016 -0.688 1.757 0.477 O6 C1 #8 C2 #9 H2 6 1 1 5 0 53.378 0.177 -0.654 1.072 0.279 C1 O5 #6 C5 #12 C4 1 6 1 1 0 54.392 -0.024 -0.681 0.755 0.755 C1 O5 #6 C5 #12 H7 1 6 1 5 0 -69.201 0.698 0.571 0.319 0.570 C1 O5 #6 C5 #12 H8 1 6 1 5 0 174.672 0.015 0.571 0.319 0.570 C1 O6 #7 C6 #13 H9 1 6 1 5 0 179.101 0.000 0.571 0.319 0.570 C1 O6 #7 C6 #13 H10 1 6 1 5 0 -62.186 0.670 0.571 0.319 0.570 C1 O6 #7 C6 #13 H11 1 6 1 5 0 60.481 0.668 0.571 0.319 0.570 C1 C2 #9 C3 #10 C4 1 1 1 1 0 -60.619 0.594 0.103 0.681 0.332 C1 C2 #9 C3 #10 H3 1 1 1 5 0 60.324 0.002 0.639 -0.630 0.264 C2 O2 #3 P1 #1 H5 1 6 25 71 0 63.437 0.005 0.000 0.000 0.650 C2 C1 #8 O5 #6 C5 1 1 6 1 0 -53.427 -0.034 -0.681 0.755 0.755 C2 C1 #8 O6 #7 C6 1 1 6 1 0 -167.730 0.102 -0.681 0.755 0.755 C2 C3 #10 O3 #4 H4 1 1 6 21 0 -72.060 0.267 0.000 0.270 0.237 C2 C3 #10 C4 #11 C5 1 1 1 1 0 61.387 0.601 0.103 0.681 0.332 C2 C3 #10 C4 #11 H6 1 1 1 5 0 -176.792 0.000 0.639 -0.630 0.264 C3 C2 #9 C1 #8 H1 1 1 1 5 0 174.248 0.001 0.639 -0.630 0.264 C3 C4 #11 C5 #12 H7 1 1 1 5 0 64.295 -0.050 0.639 -0.630 0.264 C3 C4 #11 C5 #12 H8 1 1 1 5 0 -176.305 0.001 0.639 -0.630 0.264 C4 O4 #5 P1 #1 H5 1 6 25 71 0 -60.190 0.000 0.000 0.000 0.650 C4 C3 #10 O3 #4 H4 1 1 6 21 0 169.971 0.024 0.000 0.270 0.237 C4 C3 #10 C2 #9 H2 1 1 1 5 0 178.612 0.000 0.639 -0.630 0.264 C5 O5 #6 C1 #8 H1 1 6 1 5 0 -172.017 0.033 0.571 0.319 0.570 C5 C4 #11 C3 #10 H3 1 1 1 5 0 -60.429 0.001 0.639 -0.630 0.264 C6 O6 #7 C1 #8 H1 1 6 1 5 0 -49.370 0.698 0.571 0.319 0.570 H1 C1 #8 C2 #9 H2 5 1 1 5 0 -65.682 -0.944 0.284 -1.386 0.314 H2 C2 #9 C3 #10 H3 5 1 1 5 0 -60.445 -0.837 0.284 -1.386 0.314 H3 C3 #10 O3 #4 H4 5 1 6 21 0 49.960 0.351 0.596 -0.276 0.346 H3 C3 #10 C4 #11 H6 5 1 1 5 0 61.392 -0.858 0.284 -1.386 0.314 H6 C4 #11 C5 #12 H7 5 1 1 5 0 -57.365 -0.763 0.284 -1.386 0.314 H6 C4 #11 C5 #12 H8 5 1 1 5 0 62.036 -0.872 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 11.7761 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -13.739 17.141 43.414 -26.273 -33.238 2.358 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 P1 #1 2.771 1.840 3.492 -1.652 -102.353 3.651 0.138 O3 #4 O2 #3 2.889 0.348 0.939 -0.591 31.767 3.558 0.076 O4 #5 O3 #4 2.915 0.291 0.848 -0.557 31.482 3.558 0.076 O5 #6 P1 #1 3.624 -0.138 0.152 -0.291 -64.722 3.651 0.138 O5 #6 O2 #3 2.933 0.257 0.792 -0.535 25.772 3.558 0.076 O5 #6 O4 #5 2.867 0.398 1.018 -0.619 26.351 3.558 0.076 O6 #7 O2 #3 3.660 -0.074 0.053 -0.127 20.721 3.558 0.076 C1 #8 P1 #1 3.642 -0.114 0.258 -0.371 48.301 3.842 0.131 C1 #8 O3 #4 3.775 -0.068 0.067 -0.135 -24.794 3.771 0.068 C1 #8 O4 #5 3.411 -0.024 0.238 -0.261 -29.617 3.771 0.068 C2 #9 O1 #2 3.874 -0.068 0.053 -0.121 -12.441 3.795 0.069 C2 #9 O4 #5 2.852 0.947 1.777 -0.830 -13.247 3.771 0.068 C3 #10 P1 #1 2.783 3.154 5.264 -2.110 31.478 3.842 0.131 C3 #10 O1 #2 4.253 -0.050 0.016 -0.065 -15.127 3.795 0.069 C3 #10 O5 #6 2.885 0.806 1.576 -0.770 -13.305 3.771 0.068 C3 #10 O6 #7 2.933 0.636 1.329 -0.693 -13.093 3.771 0.068 C4 #11 O1 #2 3.881 -0.067 0.052 -0.119 -12.417 3.795 0.069 C4 #11 O2 #3 2.875 0.846 1.633 -0.787 -13.140 3.771 0.068 C4 #11 O6 #7 3.554 -0.057 0.143 -0.200 -14.447 3.771 0.068 C4 #11 C1 #8 2.879 1.455 2.482 -1.027 13.331 3.938 0.068 C5 #12 P1 #1 3.640 -0.113 0.259 -0.373 24.161 3.842 0.131 C5 #12 O2 #3 3.461 -0.039 0.199 -0.238 -14.598 3.771 0.068 C5 #12 O3 #4 3.755 -0.068 0.072 -0.140 -12.462 3.771 0.068 C5 #12 O6 #7 2.940 0.612 1.294 -0.682 -13.061 3.771 0.068 C5 #12 C2 #9 2.876 1.476 2.511 -1.035 6.673 3.938 0.068 C6 #13 O5 #6 2.889 0.790 1.553 -0.763 -13.286 3.771 0.068 C6 #13 C2 #9 3.698 -0.055 0.150 -0.204 5.209 3.938 0.068 C6 #13 C3 #10 4.295 -0.055 0.022 -0.077 5.992 3.938 0.068 C6 #13 C5 #12 3.670 -0.050 0.165 -0.215 6.999 3.938 0.068 H1 #14 O2 #3 2.598 0.308 0.658 -0.350 0.000 3.325 0.035 H1 #14 C3 #10 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028 H1 #14 C4 #11 3.824 -0.025 0.013 -0.038 0.000 3.599 0.028 H1 #14 C5 #12 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028 H1 #14 C6 #13 2.535 0.926 1.466 -0.539 0.000 3.599 0.028 H2 #15 P1 #1 3.358 -0.059 0.085 -0.144 0.000 3.449 0.061 H2 #15 O3 #4 2.680 0.184 0.470 -0.286 0.000 3.325 0.035 H2 #15 O5 #6 3.404 -0.034 0.026 -0.061 0.000 3.325 0.035 H2 #15 O6 #7 2.634 0.248 0.568 -0.320 0.000 3.325 0.035 H2 #15 C4 #11 3.423 -0.025 0.053 -0.078 0.000 3.599 0.028 H2 #15 C5 #12 3.872 -0.024 0.011 -0.035 0.000 3.599 0.028 H2 #15 H1 #14 2.535 0.029 0.150 -0.121 0.000 2.970 0.022 H3 #16 P1 #1 3.878 -0.043 0.013 -0.056 0.000 3.449 0.061 H3 #16 O2 #3 3.405 -0.034 0.026 -0.060 0.000 3.325 0.035 H3 #16 O4 #5 3.396 -0.035 0.027 -0.061 0.000 3.325 0.035 H3 #16 O5 #6 3.238 -0.035 0.049 -0.084 0.000 3.325 0.035 H3 #16 O6 #7 2.620 0.269 0.600 -0.331 0.000 3.325 0.035 H3 #16 C1 #8 2.757 0.327 0.643 -0.316 0.000 3.599 0.028 H3 #16 C5 #12 2.724 0.386 0.727 -0.341 0.000 3.599 0.028 H3 #16 H2 #15 2.521 0.035 0.160 -0.125 0.000 2.970 0.022 H4 #17 P1 #1 3.509 -0.051 0.018 -0.070 47.720 3.174 0.067 H4 #17 C2 #9 2.687 0.123 0.363 -0.240 10.191 3.276 0.033 H4 #17 C4 #11 3.261 -0.033 0.035 -0.068 8.426 3.276 0.033 H4 #17 H2 #15 2.525 -0.007 0.074 -0.081 0.000 2.792 0.021 H4 #17 H3 #16 2.218 0.141 0.329 -0.188 0.000 2.792 0.021 H5 #18 O3 #4 1.975 0.112 0.272 -0.161 4.036 2.469 0.019 H5 #18 C2 #9 2.998 -0.018 0.100 -0.118 -0.828 3.276 0.033 H5 #18 C3 #10 2.712 0.101 0.327 -0.226 -1.219 3.276 0.033 H5 #18 C4 #11 2.967 -0.012 0.114 -0.126 -0.837 3.276 0.033 H5 #18 H4 #17 2.635 -0.021 0.019 -0.041 -1.791 2.614 0.022 H6 #19 P1 #1 3.329 -0.058 0.095 -0.153 0.000 3.449 0.061 H6 #19 O3 #4 2.672 0.194 0.486 -0.292 0.000 3.325 0.035 H6 #19 O5 #6 3.400 -0.035 0.026 -0.061 0.000 3.325 0.035 H6 #19 C1 #8 3.890 -0.023 0.010 -0.034 0.000 3.599 0.028 H6 #19 C2 #9 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028 H6 #19 H3 #16 2.525 0.033 0.157 -0.124 0.000 2.970 0.022 H7 #20 O4 #5 3.350 -0.035 0.032 -0.067 0.000 3.325 0.035 H7 #20 O6 #7 2.697 0.164 0.439 -0.275 0.000 3.325 0.035 H7 #20 C1 #8 2.735 0.366 0.698 -0.332 0.000 3.599 0.028 H7 #20 C2 #9 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028 H7 #20 C3 #10 2.770 0.306 0.613 -0.306 0.000 3.599 0.028 H7 #20 C6 #13 3.315 -0.017 0.079 -0.096 0.000 3.599 0.028 H7 #20 H3 #16 2.558 0.021 0.135 -0.114 0.000 2.970 0.022 H7 #20 H6 #19 2.517 0.037 0.163 -0.126 0.000 2.970 0.022 H8 #21 O4 #5 2.598 0.308 0.658 -0.350 0.000 3.325 0.035 H8 #21 C1 #8 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028 H8 #21 C2 #9 3.837 -0.025 0.012 -0.037 0.000 3.599 0.028 H8 #21 C3 #10 3.442 -0.026 0.049 -0.075 0.000 3.599 0.028 H8 #21 H6 #19 2.527 0.032 0.156 -0.123 0.000 2.970 0.022 H9 #22 C1 #8 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028 H10 #23 O5 #6 2.592 0.318 0.672 -0.355 0.000 3.325 0.035 H10 #23 C1 #8 2.650 0.552 0.959 -0.407 0.000 3.599 0.028 H10 #23 C5 #12 3.301 -0.016 0.083 -0.099 0.000 3.599 0.028 H10 #23 H1 #14 2.890 -0.021 0.031 -0.052 0.000 2.970 0.022 H10 #23 H7 #20 2.940 -0.022 0.025 -0.046 0.000 2.970 0.022 H11 #24 O5 #6 3.324 -0.035 0.035 -0.071 0.000 3.325 0.035 H11 #24 C1 #8 2.632 0.600 1.025 -0.425 0.000 3.599 0.028 H11 #24 H1 #14 2.327 0.181 0.391 -0.210 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-CHLORO-1,3,2-BENZATHIAPHOSPHOLE 981051418 New Structure Name/Conformational Index: KIGKIU RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S P1 #2 P CL1 #3 CL N1 #4 NC=C C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB H1 #11 HNCC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 P1 #2 26 CL1 #3 12 N1 #4 40 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 H1 #11 28 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 P1 #2 0.000 CL1 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.196 P1 #2 0.427 CL1 #3 -0.211 N1 #4 -0.622 C1 #5 0.100 C2 #6 -0.150 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 0.102 H1 #11 0.400 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 H5 #15 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 8.18256 Bond Stretching 1.17348 Angle Bending 2.30126 Out-of-Plane Bending -0.21644 Stretch-Bend -0.30847 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 6.51446 Total Torsion 6.51446 Nonbonded vdW Repulsion 24.48046 vdW Attraction -12.47822 Net vdW 12.00224 Electrostatic -13.28396 RMS gradient = 3.20E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 P1 #2 15 26 0 2.128 2.106 0.022 0.076 2.359 S1 #1 C6 #10 15 37 0 1.770 1.765 0.005 0.007 3.565 P1 #2 CL1 #3 26 12 0 2.099 2.100 -0.001 0.000 2.448 P1 #2 N1 #4 26 40 0 1.655 1.646 0.009 0.027 4.870 N1 #4 C1 #5 40 37 0 1.406 1.398 0.008 0.029 6.168 N1 #4 H1 #11 40 28 0 1.015 1.018 -0.003 0.005 6.576 C1 #5 C2 #6 37 37 0 1.392 1.374 0.018 0.121 5.573 C1 #5 C6 #10 37 37 0 1.394 1.374 0.020 0.160 5.573 C2 #6 C3 #7 37 37 0 1.398 1.374 0.024 0.212 5.573 C2 #6 H2 #12 37 5 0 1.085 1.084 0.001 0.001 5.306 C3 #7 C4 #8 37 37 0 1.399 1.374 0.025 0.235 5.573 C3 #7 H3 #13 37 5 0 1.088 1.084 0.004 0.005 5.306 C4 #8 C5 #9 37 37 0 1.396 1.374 0.022 0.183 5.573 C4 #8 H4 #14 37 5 0 1.087 1.084 0.003 0.005 5.306 C5 #9 C6 #10 37 37 0 1.391 1.374 0.017 0.108 5.573 C5 #9 H5 #15 37 5 0 1.086 1.084 0.002 0.001 5.306 TOTAL BOND STRAIN ENERGY = 1.1735 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- P1 S1 #1 C6 26 15 37 0 94.958 96.710 -1.752 0.078 1.144 S1 P1 #2 CL1 15 26 12 0 99.692 99.730 -0.038 0.000 1.271 S1 P1 #2 N1 15 26 40 0 92.765 91.164 1.601 0.086 1.543 CL1 P1 #2 N1 12 26 40 0 102.624 103.783 -1.159 0.035 1.165 P1 N1 #4 C1 26 40 37 0 120.747 122.336 -1.589 0.045 0.812 P1 N1 #4 H1 26 40 28 0 118.016 118.000 0.016 0.000 0.506 C1 N1 #4 H1 37 40 28 0 112.415 110.288 2.127 0.065 0.662 N1 C1 #5 C2 40 37 37 0 123.704 121.633 2.071 0.097 1.045 N1 C1 #5 C6 40 37 37 0 116.086 121.633 -5.547 0.732 1.045 C2 C1 #5 C6 37 37 37 0 119.988 119.977 0.011 0.000 0.669 C1 C2 #6 C3 37 37 37 0 119.364 119.977 -0.613 0.006 0.669 C1 C2 #6 H2 37 37 5 0 120.879 120.571 0.308 0.001 0.563 C3 C2 #6 H2 37 37 5 0 119.757 120.571 -0.814 0.008 0.563 C2 C3 #7 C4 37 37 37 0 120.351 119.977 0.374 0.002 0.669 C2 C3 #7 H3 37 37 5 0 119.864 120.571 -0.707 0.006 0.563 C4 C3 #7 H3 37 37 5 0 119.783 120.571 -0.788 0.008 0.563 C3 C4 #8 C5 37 37 37 0 120.197 119.977 0.220 0.001 0.669 C3 C4 #8 H4 37 37 5 0 119.919 120.571 -0.652 0.005 0.563 C5 C4 #8 H4 37 37 5 0 119.882 120.571 -0.689 0.006 0.563 C4 C5 #9 C6 37 37 37 0 119.037 119.977 -0.940 0.013 0.669 C4 C5 #9 H5 37 37 5 0 120.252 120.571 -0.319 0.001 0.563 C6 C5 #9 H5 37 37 5 0 120.711 120.571 0.140 0.000 0.563 S1 C6 #10 C1 15 37 37 0 114.052 121.037 -6.985 0.847 0.755 S1 C6 #10 C5 15 37 37 0 124.929 121.037 3.892 0.244 0.755 C1 C6 #10 C5 37 37 37 0 121.018 119.977 1.041 0.016 0.669 TOTAL ANGLE STRAIN ENERGY = 2.3013 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- P1 S1 #1 C6 26 15 37 0 94.958 -1.752 0.022 -0.024 0.250 C6 S1 #1 P1 37 15 26 0 94.958 -1.752 0.005 -0.006 0.250 S1 P1 #2 CL1 15 26 12 0 99.692 -0.038 0.022 -0.001 0.250 CL1 P1 #2 S1 12 26 15 0 99.692 -0.038 -0.001 0.000 0.250 S1 P1 #2 N1 15 26 40 0 92.765 1.601 0.022 0.022 0.250 N1 P1 #2 S1 40 26 15 0 92.765 1.601 0.009 0.009 0.250 CL1 P1 #2 N1 12 26 40 0 102.624 -1.159 -0.001 0.001 0.250 N1 P1 #2 CL1 40 26 12 0 102.624 -1.159 0.009 -0.006 0.250 P1 N1 #4 C1 26 40 37 0 120.747 -1.589 0.009 -0.018 0.500 C1 N1 #4 P1 37 40 26 0 120.747 -1.589 0.008 -0.010 0.300 P1 N1 #4 H1 26 40 28 0 118.016 0.016 0.009 0.000 0.350 H1 N1 #4 P1 28 40 26 0 118.016 0.016 -0.003 0.000 0.050 C1 N1 #4 H1 37 40 28 0 112.415 2.127 0.008 0.019 0.423 H1 N1 #4 C1 28 40 37 0 112.415 2.127 -0.003 -0.003 0.186 N1 C1 #5 C2 40 37 37 0 123.704 2.071 0.008 0.038 0.901 C2 C1 #5 N1 37 37 40 0 123.704 2.071 0.018 0.039 0.429 N1 C1 #5 C6 40 37 37 0 116.086 -5.547 0.008 -0.103 0.901 C6 C1 #5 N1 37 37 40 0 116.086 -5.547 0.020 -0.122 0.429 C2 C1 #5 C6 37 37 37 0 119.988 0.011 0.018 0.000 -0.411 C6 C1 #5 C2 37 37 37 0 119.988 0.011 0.020 0.000 -0.411 C1 C2 #6 C3 37 37 37 0 119.364 -0.613 0.018 0.011 -0.411 C3 C2 #6 C1 37 37 37 0 119.364 -0.613 0.024 0.015 -0.411 C1 C2 #6 H2 37 37 5 0 120.879 0.308 0.018 0.003 0.250 H2 C2 #6 C1 5 37 37 0 120.879 0.308 0.001 0.000 0.279 C3 C2 #6 H2 37 37 5 0 119.757 -0.814 0.024 -0.012 0.250 H2 C2 #6 C3 5 37 37 0 119.757 -0.814 0.001 -0.001 0.279 C2 C3 #7 C4 37 37 37 0 120.351 0.374 0.024 -0.009 -0.411 C4 C3 #7 C2 37 37 37 0 120.351 0.374 0.025 -0.010 -0.411 C2 C3 #7 H3 37 37 5 0 119.864 -0.707 0.024 -0.010 0.250 H3 C3 #7 C2 5 37 37 0 119.864 -0.707 0.004 -0.002 0.279 C4 C3 #7 H3 37 37 5 0 119.783 -0.788 0.025 -0.012 0.250 H3 C3 #7 C4 5 37 37 0 119.783 -0.788 0.004 -0.002 0.279 C3 C4 #8 C5 37 37 37 0 120.197 0.220 0.025 -0.006 -0.411 C5 C4 #8 C3 37 37 37 0 120.197 0.220 0.022 -0.005 -0.411 C3 C4 #8 H4 37 37 5 0 119.919 -0.652 0.025 -0.010 0.250 H4 C4 #8 C3 5 37 37 0 119.919 -0.652 0.003 -0.002 0.279 C5 C4 #8 H4 37 37 5 0 119.882 -0.689 0.022 -0.009 0.250 H4 C4 #8 C5 5 37 37 0 119.882 -0.689 0.003 -0.002 0.279 C4 C5 #9 C6 37 37 37 0 119.037 -0.940 0.022 0.021 -0.411 C6 C5 #9 C4 37 37 37 0 119.037 -0.940 0.017 0.016 -0.411 C4 C5 #9 H5 37 37 5 0 120.252 -0.319 0.022 -0.004 0.250 H5 C5 #9 C4 5 37 37 0 120.252 -0.319 0.002 0.000 0.279 C6 C5 #9 H5 37 37 5 0 120.711 0.140 0.017 0.001 0.250 H5 C5 #9 C6 5 37 37 0 120.711 0.140 0.002 0.000 0.279 S1 C6 #10 C1 15 37 37 0 114.052 -6.985 0.005 -0.059 0.650 C1 C6 #10 S1 37 37 15 0 114.052 -6.985 0.020 -0.093 0.259 S1 C6 #10 C5 15 37 37 0 124.929 3.892 0.005 0.033 0.650 C5 C6 #10 S1 37 37 15 0 124.929 3.892 0.017 0.042 0.259 C1 C6 #10 C5 37 37 37 0 121.018 1.041 0.020 -0.022 -0.411 C5 C6 #10 C1 37 37 37 0 121.018 1.041 0.017 -0.018 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3085 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 P1 CL1 N1 #4 15 26 12 40 76.410 0.000 0.000 S1 P1 N1 CL1 #3 15 26 40 12 -73.586 0.000 0.000 CL1 P1 N1 S1 #1 12 26 40 15 79.072 0.000 0.000 P1 N1 C1 H1 #11 26 40 37 28 -30.430 -0.101 -0.005 P1 N1 H1 C1 #5 26 40 28 37 29.542 -0.096 -0.005 C1 N1 H1 P1 #2 37 40 28 26 -28.090 -0.086 -0.005 N1 C1 C2 C6 #10 40 37 37 37 -4.877 0.024 0.046 N1 C1 C6 C2 #6 40 37 37 37 4.516 0.021 0.046 C2 C1 C6 N1 #4 37 37 37 40 -4.684 0.022 0.046 C1 C2 C3 H2 #12 37 37 37 5 0.060 0.000 0.015 C1 C2 H2 C3 #7 37 37 5 37 -0.061 0.000 0.015 C3 C2 H2 C1 #5 37 37 5 37 0.061 0.000 0.015 C2 C3 C4 H3 #13 37 37 37 5 0.378 0.000 0.015 C2 C3 H3 C4 #8 37 37 5 37 -0.376 0.000 0.015 C4 C3 H3 C2 #6 37 37 5 37 0.376 0.000 0.015 C3 C4 C5 H4 #14 37 37 37 5 0.492 0.000 0.015 C3 C4 H4 C5 #9 37 37 5 37 -0.491 0.000 0.015 C5 C4 H4 C3 #7 37 37 5 37 0.491 0.000 0.015 C4 C5 C6 H5 #15 37 37 37 5 0.268 0.000 0.015 C4 C5 H5 C6 #10 37 37 5 37 -0.272 0.000 0.015 C6 C5 H5 C4 #8 37 37 5 37 0.273 0.000 0.015 S1 C6 C1 C5 #9 15 37 37 37 -0.217 0.000 0.025 S1 C6 C5 C1 #5 15 37 37 37 0.242 0.000 0.025 C1 C6 C5 S1 #1 37 37 37 15 -0.231 0.000 0.025 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2164 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 P1 #2 N1 #4 C1 15 26 40 37 0 12.265 0.427 0.000 0.000 0.474 S1 P1 #2 N1 #4 H1 15 26 40 28 0 157.256 0.149 0.000 0.000 0.474 S1 C6 #10 C1 #5 N1 15 37 37 40 0 2.597 0.014 0.000 7.000 0.000 S1 C6 #10 C1 #5 C2 15 37 37 37 0 177.380 0.015 0.000 7.000 0.000 S1 C6 #10 C5 #9 C4 15 37 37 37 0 -178.839 0.003 0.000 7.000 0.000 S1 C6 #10 C5 #9 H5 15 37 37 5 0 0.849 0.002 0.000 7.000 0.000 P1 S1 #1 C6 #10 C1 26 15 37 37 0 4.475 0.008 0.000 1.300 0.000 P1 S1 #1 C6 #10 C5 26 15 37 37 0 -175.790 0.007 0.000 1.300 0.000 P1 N1 #4 C1 #5 C2 26 40 37 37 0 173.869 0.046 0.000 4.000 0.000 P1 N1 #4 C1 #5 C6 26 40 37 37 0 -11.562 0.161 0.000 4.000 0.000 CL1 P1 #2 S1 #1 C6 12 26 15 37 0 94.942 0.337 0.000 0.000 0.537 CL1 P1 #2 N1 #4 C1 12 26 40 37 0 -88.311 0.216 0.000 0.000 0.474 CL1 P1 #2 N1 #4 H1 12 26 40 28 0 56.680 0.004 0.000 0.000 0.474 N1 P1 #2 S1 #1 C6 40 26 15 37 0 -8.368 0.512 0.000 0.000 0.537 N1 C1 #5 C2 #6 C3 40 37 37 37 0 176.792 0.022 0.000 7.000 0.000 N1 C1 #5 C2 #6 H2 40 37 37 5 0 -3.137 0.021 0.000 7.000 0.000 N1 C1 #5 C6 #10 C5 40 37 37 37 0 -177.150 0.017 0.000 7.000 0.000 C1 C2 #6 C3 #7 C4 37 37 37 37 0 -1.055 0.002 0.000 7.000 0.000 C1 C2 #6 C3 #7 H3 37 37 37 5 0 179.381 0.001 0.000 7.000 0.000 C1 C6 #10 C5 #9 C4 37 37 37 37 0 0.879 0.002 0.000 7.000 0.000 C1 C6 #10 C5 #9 H5 37 37 37 5 0 -179.433 0.001 0.000 7.000 0.000 C2 C1 #5 N1 #4 H1 37 37 40 28 0 27.090 3.153 0.715 2.628 3.355 C2 C1 #5 C6 #10 C5 37 37 37 37 0 -2.366 0.012 0.000 7.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 -0.417 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H4 37 37 37 5 0 -179.849 0.000 0.000 7.000 0.000 C3 C2 #6 C1 #5 C6 37 37 37 37 0 2.425 0.013 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 0.509 0.001 0.000 7.000 0.000 C3 C4 #8 C5 #9 H5 37 37 37 5 0 -179.180 0.001 0.000 7.000 0.000 C4 C3 #7 C2 #6 H2 37 37 37 5 0 178.876 0.003 0.000 7.000 0.000 C5 C4 #8 C3 #7 H3 37 37 37 5 0 179.147 0.002 0.000 7.000 0.000 C6 C1 #5 N1 #4 H1 37 37 40 28 0 -158.341 1.351 0.715 2.628 3.355 C6 C1 #5 C2 #6 H2 37 37 37 5 0 -177.505 0.013 0.000 7.000 0.000 C6 C5 #9 C4 #8 H4 37 37 37 5 0 179.941 0.000 0.000 7.000 0.000 H2 C2 #6 C3 #7 H3 5 37 37 5 0 -0.688 0.001 0.000 7.000 0.000 H3 C3 #7 C4 #8 H4 5 37 37 5 0 -0.285 0.000 0.000 7.000 0.000 H4 C4 #8 C5 #9 H5 5 37 37 5 0 0.252 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.5145 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -1.282 12.002 24.480 -12.478 -13.284 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #5 CL1 #3 3.679 0.005 0.595 -0.591 -1.411 4.142 0.136 C2 #6 S1 #1 3.983 -0.095 0.336 -0.431 1.811 4.286 0.134 C2 #6 P1 #2 3.973 -0.039 0.460 -0.499 -3.967 4.403 0.128 C2 #6 CL1 #3 4.794 -0.084 0.020 -0.104 2.172 4.142 0.136 C3 #7 S1 #1 4.539 -0.120 0.064 -0.184 2.122 4.286 0.134 C3 #7 P1 #2 5.064 -0.081 0.021 -0.102 -4.161 4.403 0.128 C3 #7 N1 #4 3.723 -0.039 0.198 -0.237 6.159 4.055 0.068 C4 #8 S1 #1 4.078 -0.119 0.250 -0.370 1.769 4.286 0.134 C4 #8 P1 #2 5.181 -0.073 0.015 -0.088 -4.068 4.403 0.128 C4 #8 N1 #4 4.189 -0.065 0.045 -0.110 7.309 4.055 0.068 C4 #8 C1 #5 2.787 4.070 5.956 -1.885 -1.317 4.193 0.068 C5 #9 P1 #2 4.264 -0.123 0.192 -0.315 -3.700 4.403 0.128 C5 #9 N1 #4 3.670 -0.024 0.236 -0.260 6.246 4.055 0.068 C5 #9 C2 #6 2.807 3.795 5.596 -1.801 1.961 4.193 0.068 C6 #10 CL1 #3 3.868 -0.103 0.324 -0.427 -1.363 4.142 0.136 C6 #10 C3 #7 2.774 4.249 6.189 -1.940 -1.343 4.193 0.068 H1 #11 C2 #6 2.621 0.339 0.680 -0.341 -5.595 3.403 0.031 H1 #11 C6 #10 3.228 -0.027 0.061 -0.088 3.084 3.403 0.031 H2 #12 P1 #2 4.379 -0.034 0.016 -0.050 4.805 4.087 0.039 H2 #12 N1 #4 2.740 0.328 0.655 -0.326 -8.329 3.563 0.030 H2 #12 C4 #8 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H2 #12 C5 #9 3.892 -0.024 0.018 -0.041 -1.895 3.793 0.025 H2 #12 C6 #10 3.402 -0.005 0.095 -0.100 1.098 3.793 0.025 H2 #12 H1 #11 2.500 -0.003 0.084 -0.087 7.814 2.792 0.021 H3 #13 C1 #5 3.394 -0.003 0.098 -0.101 1.085 3.793 0.025 H3 #13 C5 #9 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #13 C6 #10 3.862 -0.024 0.019 -0.044 1.292 3.793 0.025 H3 #13 H2 #12 2.478 0.055 0.195 -0.140 2.217 2.970 0.022 H4 #14 C1 #5 3.874 -0.024 0.019 -0.043 1.269 3.793 0.025 H4 #14 C2 #6 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H4 #14 C6 #10 3.389 -0.003 0.100 -0.102 1.103 3.793 0.025 H4 #14 H3 #13 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H5 #15 S1 #1 3.004 0.535 1.042 -0.507 -2.392 3.929 0.044 H5 #15 C1 #5 3.410 -0.006 0.093 -0.098 1.080 3.793 0.025 H5 #15 C2 #6 3.893 -0.024 0.018 -0.041 -1.895 3.793 0.025 H5 #15 C3 #7 3.408 -0.005 0.093 -0.099 -1.621 3.793 0.025 H5 #15 H4 #14 2.485 0.052 0.189 -0.138 2.211 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (E)-1,2-BIS(2,3,5,6-TETRAFLUORO-4-PYRIDYL)DIAZENE 1,2-DIOXI 981051418 New Structure Name/Conformational Index: KIKVUV RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB N1 #4 NPYD C4 #5 CB C5 #6 CB N2 #7 N2OX O1 #8 OXN F1 #9 F F2 #10 F F3 #11 F F4 #12 F N2B #13 N2OX C1B #14 CB O1B #15 OXN C2B #16 CB C5B #17 CB C3B #18 CB F1B #19 F C4B #20 CB F4B #21 F N1B #22 NPYD F2B #23 F F3B #24 F OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 N1 #4 38 C4 #5 37 C5 #6 37 N2 #7 67 O1 #8 32 F1 #9 11 F2 #10 11 F3 #11 11 F4 #12 11 N2B #13 67 C1B #14 37 O1B #15 32 C2B #16 37 C5B #17 37 C3B #18 37 F1B #19 11 C4B #20 37 F4B #21 11 N1B #22 38 F2B #23 11 F3B #24 11 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N1 #4 0.000 C4 #5 0.000 C5 #6 0.000 N2 #7 0.000 O1 #8 0.000 F1 #9 0.000 F2 #10 0.000 F3 #11 0.000 F4 #12 0.000 N2B #13 0.000 C1B #14 0.000 O1B #15 0.000 C2B #16 0.000 C5B #17 0.000 C3B #18 0.000 F1B #19 0.000 C4B #20 0.000 F4B #21 0.000 N1B #22 0.000 F2B #23 0.000 F3B #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.028 C2 #2 0.190 C3 #3 0.500 N1 #4 -0.620 C4 #5 0.500 C5 #6 0.190 N2 #7 0.661 O1 #8 -0.633 F1 #9 -0.190 F2 #10 -0.190 F3 #11 -0.190 F4 #12 -0.190 N2B #13 0.661 C1B #14 -0.028 O1B #15 -0.633 C2B #16 0.190 C5B #17 0.190 C3B #18 0.500 F1B #19 -0.190 C4B #20 0.500 F4B #21 -0.190 N1B #22 -0.620 F2B #23 -0.190 F3B #24 -0.190 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 45.65487 Bond Stretching 1.49057 Angle Bending 8.71372 Out-of-Plane Bending 0.00334 Stretch-Bend 1.26842 Bond Torsion Rotatable Bonds 14.39924 Ring Bonds 0.01817 Total Torsion 14.41741 Nonbonded vdW Repulsion 65.98095 vdW Attraction -32.15176 Net vdW 33.82919 Electrostatic -14.06777 RMS gradient = 3.52E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.383 1.374 0.009 0.029 5.573 C1 #1 C5 #6 37 37 0 1.383 1.374 0.009 0.029 5.573 C1 #1 N2 #7 37 67 1 1.428 1.430 -0.002 0.001 4.725 C2 #2 C3 #3 37 37 0 1.386 1.374 0.012 0.053 5.573 C2 #2 F1 #9 37 11 0 1.339 1.342 -0.003 0.005 6.511 C3 #3 N1 #4 37 38 0 1.354 1.333 0.021 0.169 5.737 C3 #3 F2 #10 37 11 0 1.340 1.342 -0.002 0.002 6.511 N1 #4 C4 #5 38 37 0 1.354 1.333 0.021 0.169 5.737 C4 #5 C5 #6 37 37 0 1.386 1.374 0.012 0.052 5.573 C4 #5 F3 #11 37 11 0 1.340 1.342 -0.002 0.002 6.511 C5 #6 F4 #12 37 11 0 1.339 1.342 -0.003 0.005 6.511 N2 #7 O1 #8 67 32 0 1.279 1.269 0.010 0.052 7.926 N2 #7 N2B #13 67 67 0 1.309 1.280 0.029 0.356 6.085 N2B #13 C1B #14 67 37 1 1.428 1.430 -0.002 0.001 4.725 N2B #13 O1B #15 67 32 0 1.279 1.269 0.010 0.052 7.926 C1B #14 C2B #16 37 37 0 1.383 1.374 0.009 0.029 5.573 C1B #14 C5B #17 37 37 0 1.383 1.374 0.009 0.030 5.573 C2B #16 C3B #18 37 37 0 1.386 1.374 0.012 0.053 5.573 C2B #16 F1B #19 37 11 0 1.339 1.342 -0.003 0.005 6.511 C5B #17 C4B #20 37 37 0 1.386 1.374 0.012 0.053 5.573 C5B #17 F4B #21 37 11 0 1.339 1.342 -0.003 0.005 6.511 C3B #18 N1B #22 37 38 0 1.354 1.333 0.021 0.169 5.737 C3B #18 F2B #23 37 11 0 1.340 1.342 -0.002 0.002 6.511 C4B #20 N1B #22 37 38 0 1.354 1.333 0.021 0.167 5.737 C4B #20 F3B #24 37 11 0 1.340 1.342 -0.002 0.001 6.511 TOTAL BOND STRAIN ENERGY = 1.4906 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C5 37 37 37 0 120.436 119.977 0.459 0.003 0.669 C2 C1 #1 N2 37 37 67 1 119.780 114.980 4.800 0.519 1.064 C5 C1 #1 N2 37 37 67 1 119.779 114.980 4.799 0.519 1.064 C1 C2 #2 C3 37 37 37 0 117.734 119.977 -2.243 0.075 0.669 C1 C2 #2 F1 37 37 11 0 120.775 118.065 2.710 0.173 1.094 C3 C2 #2 F1 37 37 11 0 121.490 118.065 3.425 0.275 1.094 C2 C3 #3 N1 37 37 38 0 123.839 126.139 -2.300 0.070 0.596 C2 C3 #3 F2 37 37 11 0 118.867 118.065 0.802 0.015 1.094 N1 C3 #3 F2 38 37 11 0 117.294 117.328 -0.034 0.000 1.223 C3 N1 #4 C4 37 38 37 0 116.415 115.406 1.009 0.024 1.085 N1 C4 #5 C5 38 37 37 0 123.840 126.139 -2.299 0.070 0.596 N1 C4 #5 F3 38 37 11 0 117.290 117.328 -0.038 0.000 1.223 C5 C4 #5 F3 37 37 11 0 118.870 118.065 0.805 0.015 1.094 C1 C5 #6 C4 37 37 37 0 117.735 119.977 -2.242 0.075 0.669 C1 C5 #6 F4 37 37 11 0 120.772 118.065 2.707 0.172 1.094 C4 C5 #6 F4 37 37 11 0 121.492 118.065 3.427 0.275 1.094 C1 N2 #7 O1 37 67 32 1 120.888 120.019 0.869 0.020 1.240 C1 N2 #7 N2B 37 67 67 1 116.905 110.017 6.888 1.297 1.310 O1 N2 #7 N2B 32 67 67 0 122.207 117.327 4.880 0.759 1.504 N2 N2B #13 C1B 67 67 37 1 116.905 110.017 6.888 1.297 1.310 N2 N2B #13 O1B 67 67 32 0 122.205 117.327 4.878 0.758 1.504 C1B N2B #13 O1B 37 67 32 1 120.890 120.019 0.871 0.020 1.240 N2B C1B #14 C2B 67 37 37 1 119.780 114.980 4.800 0.519 1.064 N2B C1B #14 C5B 67 37 37 1 119.776 114.980 4.796 0.519 1.064 C2B C1B #14 C5B 37 37 37 0 120.438 119.977 0.461 0.003 0.669 C1B C2B #16 C3B 37 37 37 0 117.735 119.977 -2.242 0.075 0.669 C1B C2B #16 F1B 37 37 11 0 120.777 118.065 2.712 0.173 1.094 C3B C2B #16 F1B 37 37 11 0 121.487 118.065 3.422 0.274 1.094 C1B C5B #17 C4B 37 37 37 0 117.729 119.977 -2.248 0.075 0.669 C1B C5B #17 F4B 37 37 11 0 120.775 118.065 2.710 0.173 1.094 C4B C5B #17 F4B 37 37 11 0 121.495 118.065 3.430 0.275 1.094 C2B C3B #18 N1B 37 37 38 0 123.839 126.139 -2.300 0.070 0.596 C2B C3B #18 F2B 37 37 11 0 118.867 118.065 0.802 0.015 1.094 N1B C3B #18 F2B 38 37 11 0 117.294 117.328 -0.034 0.000 1.223 C5B C4B #20 N1B 37 37 38 0 123.844 126.139 -2.295 0.070 0.596 C5B C4B #20 F3B 37 37 11 0 118.860 118.065 0.795 0.015 1.094 N1B C4B #20 F3B 38 37 11 0 117.295 117.328 -0.033 0.000 1.223 C3B N1B #22 C4B 37 38 37 0 116.414 115.406 1.008 0.024 1.085 TOTAL ANGLE STRAIN ENERGY = 8.7137 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C5 37 37 37 0 120.436 0.459 0.009 -0.004 -0.411 C5 C1 #1 C2 37 37 37 0 120.436 0.459 0.009 -0.004 -0.411 C2 C1 #1 N2 37 37 67 2 119.780 4.800 0.009 0.031 0.300 N2 C1 #1 C2 67 37 37 2 119.780 4.800 -0.002 -0.006 0.300 C5 C1 #1 N2 37 37 67 2 119.779 4.799 0.009 0.031 0.300 N2 C1 #1 C5 67 37 37 2 119.779 4.799 -0.002 -0.006 0.300 C1 C2 #2 C3 37 37 37 0 117.734 -2.243 0.009 0.020 -0.411 C3 C2 #2 C1 37 37 37 0 117.734 -2.243 0.012 0.027 -0.411 C1 C2 #2 F1 37 37 11 0 120.775 2.710 0.009 0.018 0.300 F1 C2 #2 C1 11 37 37 0 120.775 2.710 -0.003 -0.007 0.300 C3 C2 #2 F1 37 37 11 0 121.490 3.425 0.012 0.030 0.300 F1 C2 #2 C3 11 37 37 0 121.490 3.425 -0.003 -0.009 0.300 C2 C3 #3 N1 37 37 38 0 123.839 -2.300 0.012 0.028 -0.424 N1 C3 #3 C2 38 37 37 0 123.839 -2.300 0.021 0.056 -0.466 C2 C3 #3 F2 37 37 11 0 118.867 0.802 0.012 0.007 0.300 F2 C3 #3 C2 11 37 37 0 118.867 0.802 -0.002 -0.001 0.300 N1 C3 #3 F2 38 37 11 0 117.294 -0.034 0.021 -0.001 0.300 F2 C3 #3 N1 11 37 38 0 117.294 -0.034 -0.002 0.000 0.300 C3 N1 #4 C4 37 38 37 0 116.415 1.009 0.021 -0.018 -0.342 C4 N1 #4 C3 37 38 37 0 116.415 1.009 0.021 -0.018 -0.342 N1 C4 #5 C5 38 37 37 0 123.840 -2.299 0.021 0.056 -0.466 C5 C4 #5 N1 37 37 38 0 123.840 -2.299 0.012 0.028 -0.424 N1 C4 #5 F3 38 37 11 0 117.290 -0.038 0.021 -0.001 0.300 F3 C4 #5 N1 11 37 38 0 117.290 -0.038 -0.002 0.000 0.300 C5 C4 #5 F3 37 37 11 0 118.870 0.805 0.012 0.007 0.300 F3 C4 #5 C5 11 37 37 0 118.870 0.805 -0.002 -0.001 0.300 C1 C5 #6 C4 37 37 37 0 117.735 -2.242 0.009 0.020 -0.411 C4 C5 #6 C1 37 37 37 0 117.735 -2.242 0.012 0.027 -0.411 C1 C5 #6 F4 37 37 11 0 120.772 2.707 0.009 0.018 0.300 F4 C5 #6 C1 11 37 37 0 120.772 2.707 -0.003 -0.007 0.300 C4 C5 #6 F4 37 37 11 0 121.492 3.427 0.012 0.030 0.300 F4 C5 #6 C4 11 37 37 0 121.492 3.427 -0.003 -0.009 0.300 C1 N2 #7 O1 37 67 32 2 120.888 0.869 -0.002 -0.001 0.300 O1 N2 #7 C1 32 67 37 2 120.888 0.869 0.010 0.006 0.300 C1 N2 #7 N2B 37 67 67 1 116.905 6.888 -0.002 -0.009 0.300 N2B N2 #7 C1 67 67 37 1 116.905 6.888 0.029 0.152 0.300 O1 N2 #7 N2B 32 67 67 0 122.207 4.880 0.010 0.035 0.300 N2B N2 #7 O1 67 67 32 0 122.207 4.880 0.029 0.108 0.300 N2 N2B #13 C1B 67 67 37 1 116.905 6.888 0.029 0.152 0.300 C1B N2B #13 N2 37 67 67 1 116.905 6.888 -0.002 -0.009 0.300 N2 N2B #13 O1B 67 67 32 0 122.205 4.878 0.029 0.108 0.300 O1B N2B #13 N2 32 67 67 0 122.205 4.878 0.010 0.035 0.300 C1B N2B #13 O1B 37 67 32 2 120.890 0.871 -0.002 -0.001 0.300 O1B N2B #13 C1B 32 67 37 2 120.890 0.871 0.010 0.006 0.300 N2B C1B #14 C2B 67 37 37 2 119.780 4.800 -0.002 -0.006 0.300 C2B C1B #14 N2B 37 37 67 2 119.780 4.800 0.009 0.031 0.300 N2B C1B #14 C5B 67 37 37 2 119.776 4.796 -0.002 -0.006 0.300 C5B C1B #14 N2B 37 37 67 2 119.776 4.796 0.009 0.031 0.300 C2B C1B #14 C5B 37 37 37 0 120.438 0.461 0.009 -0.004 -0.411 C5B C1B #14 C2B 37 37 37 0 120.438 0.461 0.009 -0.004 -0.411 C1B C2B #16 C3B 37 37 37 0 117.735 -2.242 0.009 0.020 -0.411 C3B C2B #16 C1B 37 37 37 0 117.735 -2.242 0.012 0.027 -0.411 C1B C2B #16 F1B 37 37 11 0 120.777 2.712 0.009 0.018 0.300 F1B C2B #16 C1B 11 37 37 0 120.777 2.712 -0.003 -0.007 0.300 C3B C2B #16 F1B 37 37 11 0 121.487 3.422 0.012 0.030 0.300 F1B C2B #16 C3B 11 37 37 0 121.487 3.422 -0.003 -0.009 0.300 C1B C5B #17 C4B 37 37 37 0 117.729 -2.248 0.009 0.020 -0.411 C4B C5B #17 C1B 37 37 37 0 117.729 -2.248 0.012 0.027 -0.411 C1B C5B #17 F4B 37 37 11 0 120.775 2.710 0.009 0.018 0.300 F4B C5B #17 C1B 11 37 37 0 120.775 2.710 -0.003 -0.007 0.300 C4B C5B #17 F4B 37 37 11 0 121.495 3.430 0.012 0.030 0.300 F4B C5B #17 C4B 11 37 37 0 121.495 3.430 -0.003 -0.009 0.300 C2B C3B #18 N1B 37 37 38 0 123.839 -2.300 0.012 0.028 -0.424 N1B C3B #18 C2B 38 37 37 0 123.839 -2.300 0.021 0.056 -0.466 C2B C3B #18 F2B 37 37 11 0 118.867 0.802 0.012 0.007 0.300 F2B C3B #18 C2B 11 37 37 0 118.867 0.802 -0.002 -0.001 0.300 N1B C3B #18 F2B 38 37 11 0 117.294 -0.034 0.021 -0.001 0.300 F2B C3B #18 N1B 11 37 38 0 117.294 -0.034 -0.002 0.000 0.300 C5B C4B #20 N1B 37 37 38 0 123.844 -2.295 0.012 0.028 -0.424 N1B C4B #20 C5B 38 37 37 0 123.844 -2.295 0.021 0.055 -0.466 C5B C4B #20 F3B 37 37 11 0 118.860 0.795 0.012 0.007 0.300 F3B C4B #20 C5B 11 37 37 0 118.860 0.795 -0.002 -0.001 0.300 N1B C4B #20 F3B 38 37 11 0 117.295 -0.033 0.021 -0.001 0.300 F3B C4B #20 N1B 11 37 38 0 117.295 -0.033 -0.002 0.000 0.300 C3B N1B #22 C4B 37 38 37 0 116.414 1.008 0.021 -0.018 -0.342 C4B N1B #22 C3B 37 38 37 0 116.414 1.008 0.021 -0.018 -0.342 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2684 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C5 N2 #7 37 37 37 67 0.730 0.000 0.035 C2 C1 N2 C5 #6 37 37 67 37 -0.726 0.000 0.035 C5 C1 N2 C2 #2 37 37 67 37 0.726 0.000 0.035 C1 C2 C3 F1 #9 37 37 37 11 0.296 0.000 0.035 C1 C2 F1 C3 #3 37 37 11 37 -0.305 0.000 0.035 C3 C2 F1 C1 #1 37 37 11 37 0.307 0.000 0.035 C2 C3 N1 F2 #10 37 37 38 11 -0.090 0.000 0.035 C2 C3 F2 N1 #4 37 37 11 38 0.085 0.000 0.035 N1 C3 F2 C2 #2 38 37 11 37 -0.084 0.000 0.035 N1 C4 C5 F3 #11 38 37 37 11 -0.098 0.000 0.035 N1 C4 F3 C5 #6 38 37 11 37 0.091 0.000 0.035 C5 C4 F3 N1 #4 37 37 11 38 -0.093 0.000 0.035 C1 C5 C4 F4 #12 37 37 37 11 -0.302 0.000 0.035 C1 C5 F4 C4 #5 37 37 11 37 0.311 0.000 0.035 C4 C5 F4 C1 #1 37 37 11 37 -0.313 0.000 0.035 C1 N2 O1 N2B #13 37 67 32 67 0.000 0.000 0.070 C1 N2 N2B O1 #8 37 67 67 32 0.000 0.000 0.070 O1 N2 N2B C1 #1 32 67 67 37 0.000 0.000 0.070 N2 N2B C1B O1B #15 67 67 37 32 0.000 0.000 0.070 N2 N2B O1B C1B #14 67 67 32 37 0.000 0.000 0.070 C1B N2B O1B N2 #7 37 67 32 67 0.000 0.000 0.070 N2B C1B C2B C5B #17 67 37 37 37 -0.722 0.000 0.035 N2B C1B C5B C2B #16 67 37 37 37 0.722 0.000 0.035 C2B C1B C5B N2B #13 37 37 37 67 -0.727 0.000 0.035 C1B C2B C3B F1B #19 37 37 37 11 -0.292 0.000 0.035 C1B C2B F1B C3B #18 37 37 11 37 0.301 0.000 0.035 C3B C2B F1B C1B #14 37 37 11 37 -0.303 0.000 0.035 C1B C5B C4B F4B #21 37 37 37 11 0.298 0.000 0.035 C1B C5B F4B C4B #20 37 37 11 37 -0.307 0.000 0.035 C4B C5B F4B C1B #14 37 37 11 37 0.309 0.000 0.035 C2B C3B N1B F2B #23 37 37 38 11 0.090 0.000 0.035 C2B C3B F2B N1B #22 37 37 11 38 -0.085 0.000 0.035 N1B C3B F2B C2B #16 38 37 11 37 0.084 0.000 0.035 C5B C4B N1B F3B #24 37 37 38 11 -0.095 0.000 0.035 C5B C4B F3B N1B #22 37 37 11 38 0.090 0.000 0.035 N1B C4B F3B C5B #17 38 37 11 37 -0.088 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0033 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 N1 37 37 37 38 0 0.142 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 F2 37 37 37 11 0 -179.961 0.000 0.000 7.000 0.000 C1 C5 #6 C4 #5 N1 37 37 37 38 0 -0.151 0.000 0.000 7.000 0.000 C1 C5 #6 C4 #5 F3 37 37 37 11 0 179.961 0.000 0.000 7.000 0.000 C1 N2 #7 N2B #13 C1B 37 67 67 37 0 -180.000 0.000 0.000 12.000 0.000 C1 N2 #7 N2B #13 O1B 37 67 67 32 0 -0.002 0.000 0.000 12.000 0.000 C2 C1 #1 C5 #6 C4 37 37 37 37 0 0.075 0.000 0.000 7.000 0.000 C2 C1 #1 C5 #6 F4 37 37 37 11 0 179.724 0.000 0.000 7.000 0.000 C2 C1 #1 N2 #7 O1 37 37 67 32 1 89.578 1.800 0.000 1.800 0.000 C2 C1 #1 N2 #7 N2B 37 37 67 67 1 -90.416 1.800 0.000 1.800 0.000 C2 C3 #3 N1 #4 C4 37 37 38 37 0 -0.207 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C5 37 37 37 37 0 -0.070 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 N2 37 37 37 67 0 -179.229 0.001 0.000 7.000 0.000 C3 N1 #4 C4 #5 C5 37 38 37 37 0 0.212 0.000 0.000 7.000 0.000 C3 N1 #4 C4 #5 F3 37 38 37 11 0 -179.898 0.000 0.000 7.000 0.000 N1 C3 #3 C2 #2 F1 38 37 37 11 0 179.795 0.000 0.000 7.000 0.000 N1 C4 #5 C5 #6 F4 38 37 37 11 0 -179.797 0.000 0.000 7.000 0.000 C4 N1 #4 C3 #3 F2 37 38 37 11 0 179.895 0.000 0.000 7.000 0.000 C4 C5 #6 C1 #1 N2 37 37 37 67 0 179.233 0.001 0.000 7.000 0.000 C5 C1 #1 C2 #2 F1 37 37 37 11 0 -179.726 0.000 0.000 7.000 0.000 C5 C1 #1 N2 #7 O1 37 37 67 32 1 -89.586 1.800 0.000 1.800 0.000 C5 C1 #1 N2 #7 N2B 37 37 67 67 1 90.420 1.800 0.000 1.800 0.000 N2 C1 #1 C2 #2 F1 67 37 37 11 0 1.116 0.003 0.000 7.000 0.000 N2 C1 #1 C5 #6 F4 67 37 37 11 0 -1.118 0.003 0.000 7.000 0.000 N2 N2B #13 C1B #14 C2B 67 67 37 37 1 90.413 1.800 0.000 1.800 0.000 N2 N2B #13 C1B #14 C5B 67 67 37 37 1 -90.418 1.800 0.000 1.800 0.000 O1 N2 #7 N2B #13 C1B 32 67 67 37 0 0.006 0.000 0.000 12.000 0.000 O1 N2 #7 N2B #13 O1B 32 67 67 32 0 -179.996 0.000 0.000 12.000 0.000 F1 C2 #2 C3 #3 F2 11 37 37 11 0 -0.308 0.000 0.000 7.000 0.000 F3 C4 #5 C5 #6 F4 11 37 37 11 0 0.314 0.000 0.000 7.000 0.000 N2B C1B #14 C2B #16 C3B 67 37 37 37 0 179.229 0.001 0.000 7.000 0.000 N2B C1B #14 C2B #16 F1B 67 37 37 11 0 -1.111 0.003 0.000 7.000 0.000 N2B C1B #14 C5B #17 C4B 67 37 37 37 0 -179.231 0.001 0.000 7.000 0.000 N2B C1B #14 C5B #17 F4B 67 37 37 11 0 1.116 0.003 0.000 7.000 0.000 C1B C2B #16 C3B #18 N1B 37 37 37 38 0 -0.140 0.000 0.000 7.000 0.000 C1B C2B #16 C3B #18 F2B 37 37 37 11 0 179.963 0.000 0.000 7.000 0.000 C1B C5B #17 C4B #20 N1B 37 37 37 38 0 0.144 0.000 0.000 7.000 0.000 C1B C5B #17 C4B #20 F3B 37 37 37 11 0 -179.964 0.000 0.000 7.000 0.000 O1B N2B #13 C1B #14 C2B 32 67 37 37 1 -89.585 1.800 0.000 1.800 0.000 O1B N2B #13 C1B #14 C5B 32 67 37 37 1 89.584 1.800 0.000 1.800 0.000 C2B C1B #14 C5B #17 C4B 37 37 37 37 0 -0.068 0.000 0.000 7.000 0.000 C2B C1B #14 C5B #17 F4B 37 37 37 11 0 -179.721 0.000 0.000 7.000 0.000 C2B C3B #18 N1B #22 C4B 37 37 38 37 0 0.205 0.000 0.000 7.000 0.000 C5B C1B #14 C2B #16 C3B 37 37 37 37 0 0.066 0.000 0.000 7.000 0.000 C5B C1B #14 C2B #16 F1B 37 37 37 11 0 179.726 0.000 0.000 7.000 0.000 C5B C4B #20 N1B #22 C3B 37 37 38 37 0 -0.207 0.000 0.000 7.000 0.000 C3B N1B #22 C4B #20 F3B 37 38 37 11 0 179.899 0.000 0.000 7.000 0.000 F1B C2B #16 C3B #18 N1B 11 37 37 38 0 -179.797 0.000 0.000 7.000 0.000 F1B C2B #16 C3B #18 F2B 11 37 37 11 0 0.306 0.000 0.000 7.000 0.000 C4B N1B #22 C3B #18 F2B 37 38 37 11 0 -179.897 0.000 0.000 7.000 0.000 F4B C5B #17 C4B #20 N1B 11 37 37 38 0 179.795 0.000 0.000 7.000 0.000 F4B C5B #17 C4B #20 F3B 11 37 37 11 0 -0.313 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 14.4174 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 34.161 33.829 65.981 -32.152 -14.068 14.399 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 C1 #1 2.785 2.422 3.766 -1.344 1.525 3.995 0.065 C4 #5 C2 #2 2.728 4.977 7.135 -2.158 8.517 4.193 0.068 C5 #6 C3 #3 2.728 4.977 7.135 -2.158 8.517 4.193 0.068 N2 #7 C3 #3 3.684 -0.033 0.210 -0.243 22.044 4.035 0.067 N2 #7 N1 #4 4.213 -0.054 0.018 -0.072 -31.925 3.790 0.072 N2 #7 C4 #5 3.684 -0.033 0.210 -0.243 22.044 4.035 0.067 O1 #8 C2 #2 3.210 0.295 0.794 -0.499 -9.188 3.955 0.064 O1 #8 C3 #3 4.444 -0.046 0.014 -0.060 -23.389 3.955 0.064 O1 #8 C4 #5 4.444 -0.046 0.014 -0.060 -23.389 3.955 0.064 O1 #8 C5 #6 3.210 0.295 0.794 -0.499 -9.188 3.955 0.064 F1 #9 N1 #4 3.632 -0.055 0.032 -0.087 7.968 3.455 0.060 F1 #9 C4 #5 4.067 -0.039 0.018 -0.057 -7.663 3.797 0.045 F1 #9 C5 #6 3.626 -0.041 0.080 -0.120 -2.446 3.797 0.045 F1 #9 N2 #7 2.779 0.445 0.984 -0.539 -11.058 3.532 0.057 F1 #9 O1 #8 3.358 -0.066 0.070 -0.136 11.718 3.374 0.066 F2 #10 C1 #1 3.593 -0.038 0.090 -0.128 0.364 3.797 0.045 F2 #10 C4 #5 3.519 -0.030 0.116 -0.146 -6.630 3.797 0.045 F2 #10 C5 #6 4.068 -0.038 0.018 -0.057 -2.911 3.797 0.045 F2 #10 F1 #9 2.732 -0.040 0.250 -0.290 3.232 2.992 0.080 F3 #11 C1 #1 3.593 -0.038 0.090 -0.128 0.364 3.797 0.045 F3 #11 C2 #2 4.068 -0.038 0.018 -0.057 -2.911 3.797 0.045 F3 #11 C3 #3 3.519 -0.030 0.116 -0.146 -6.630 3.797 0.045 F4 #12 C2 #2 3.626 -0.041 0.080 -0.120 -2.446 3.797 0.045 F4 #12 C3 #3 4.067 -0.039 0.018 -0.057 -7.663 3.797 0.045 F4 #12 N1 #4 3.632 -0.055 0.032 -0.087 7.968 3.455 0.060 F4 #12 N2 #7 2.778 0.446 0.985 -0.539 -11.059 3.532 0.057 F4 #12 O1 #8 3.358 -0.066 0.070 -0.136 11.718 3.374 0.066 F4 #12 F3 #11 2.732 -0.040 0.250 -0.290 3.232 2.992 0.080 N2B #13 C2 #2 3.187 0.496 1.117 -0.622 9.664 4.035 0.067 N2B #13 C3 #3 4.415 -0.054 0.021 -0.074 24.581 4.035 0.067 N2B #13 C4 #5 4.415 -0.054 0.021 -0.074 24.581 4.035 0.067 N2B #13 C5 #6 3.187 0.496 1.117 -0.622 9.664 4.035 0.067 N2B #13 F1 #9 3.339 -0.049 0.115 -0.164 -12.306 3.532 0.057 N2B #13 F4 #12 3.339 -0.049 0.115 -0.164 -12.306 3.532 0.057 C1B #14 C1 #1 3.641 0.047 0.386 -0.340 0.053 4.193 0.068 C1B #14 C2 #2 4.464 -0.060 0.030 -0.090 -0.391 4.193 0.068 C1B #14 C5 #6 4.464 -0.060 0.030 -0.090 -0.391 4.193 0.068 C1B #14 O1 #8 2.644 3.650 5.374 -1.724 1.638 3.955 0.064 O1B #15 C1 #1 2.644 3.650 5.375 -1.724 1.638 3.955 0.064 O1B #15 C2 #2 3.289 0.179 0.606 -0.427 -11.962 3.955 0.064 O1B #15 C3 #3 4.286 -0.053 0.023 -0.076 -24.239 3.955 0.064 O1B #15 C4 #5 4.286 -0.053 0.023 -0.076 -24.239 3.955 0.064 O1B #15 C5 #6 3.289 0.179 0.605 -0.427 -11.962 3.955 0.064 O1B #15 O1 #8 3.438 -0.067 0.146 -0.213 28.607 3.620 0.076 O1B #15 F1 #9 3.556 -0.060 0.033 -0.093 11.076 3.374 0.066 O1B #15 F4 #12 3.556 -0.060 0.033 -0.093 11.076 3.374 0.066 C2B #16 C1 #1 4.464 -0.060 0.030 -0.090 -0.391 4.193 0.068 C2B #16 N2 #7 3.187 0.496 1.117 -0.622 9.664 4.035 0.067 C2B #16 O1 #8 3.289 0.179 0.606 -0.427 -11.962 3.955 0.064 C2B #16 O1B #15 3.210 0.295 0.794 -0.499 -9.188 3.955 0.064 C5B #17 C1 #1 4.464 -0.060 0.030 -0.090 -0.391 4.193 0.068 C5B #17 N2 #7 3.187 0.496 1.117 -0.622 9.664 4.035 0.067 C5B #17 O1 #8 3.289 0.179 0.605 -0.427 -11.962 3.955 0.064 C5B #17 O1B #15 3.210 0.295 0.794 -0.499 -9.188 3.955 0.064 C3B #18 N2 #7 4.415 -0.054 0.021 -0.074 24.581 4.035 0.067 C3B #18 O1 #8 4.286 -0.053 0.023 -0.076 -24.239 3.955 0.064 C3B #18 N2B #13 3.684 -0.033 0.210 -0.243 22.045 4.035 0.067 C3B #18 O1B #15 4.444 -0.046 0.014 -0.060 -23.389 3.955 0.064 C3B #18 C5B #17 2.728 4.977 7.135 -2.158 8.517 4.193 0.068 F1B #19 N2 #7 3.339 -0.049 0.115 -0.164 -12.306 3.532 0.057 F1B #19 O1 #8 3.556 -0.060 0.033 -0.093 11.076 3.374 0.066 F1B #19 N2B #13 2.779 0.445 0.984 -0.539 -11.058 3.532 0.057 F1B #19 O1B #15 3.358 -0.066 0.070 -0.136 11.717 3.374 0.066 F1B #19 C5B #17 3.626 -0.041 0.080 -0.120 -2.446 3.797 0.045 C4B #20 N2 #7 4.415 -0.054 0.021 -0.074 24.581 4.035 0.067 C4B #20 O1 #8 4.286 -0.053 0.023 -0.076 -24.239 3.955 0.064 C4B #20 N2B #13 3.684 -0.033 0.210 -0.243 22.044 4.035 0.067 C4B #20 O1B #15 4.444 -0.046 0.014 -0.060 -23.389 3.955 0.064 C4B #20 C2B #16 2.728 4.978 7.136 -2.158 8.517 4.193 0.068 C4B #20 F1B #19 4.067 -0.039 0.018 -0.057 -7.663 3.797 0.045 F4B #21 N2 #7 3.339 -0.049 0.115 -0.164 -12.306 3.532 0.057 F4B #21 O1 #8 3.556 -0.060 0.033 -0.093 11.076 3.374 0.066 F4B #21 N2B #13 2.778 0.446 0.984 -0.539 -11.059 3.532 0.057 F4B #21 O1B #15 3.358 -0.066 0.070 -0.136 11.718 3.374 0.066 F4B #21 C2B #16 3.626 -0.041 0.080 -0.120 -2.446 3.797 0.045 F4B #21 C3B #18 4.067 -0.039 0.018 -0.057 -7.663 3.797 0.045 N1B #22 N2B #13 4.213 -0.054 0.018 -0.072 -31.925 3.790 0.072 N1B #22 C1B #14 2.785 2.422 3.767 -1.345 1.525 3.995 0.065 N1B #22 F1B #19 3.632 -0.055 0.032 -0.087 7.968 3.455 0.060 N1B #22 F4B #21 3.632 -0.055 0.032 -0.087 7.968 3.455 0.060 F2B #23 C1B #14 3.593 -0.038 0.090 -0.128 0.364 3.797 0.045 F2B #23 C5B #17 4.068 -0.038 0.018 -0.057 -2.911 3.797 0.045 F2B #23 F1B #19 2.732 -0.040 0.250 -0.290 3.232 2.992 0.080 F2B #23 C4B #20 3.519 -0.030 0.116 -0.146 -6.630 3.797 0.045 F3B #24 C1B #14 3.593 -0.038 0.090 -0.128 0.364 3.797 0.045 F3B #24 C2B #16 4.068 -0.038 0.018 -0.057 -2.911 3.797 0.045 F3B #24 C3B #18 3.519 -0.030 0.116 -0.146 -6.630 3.797 0.045 F3B #24 F4B #21 2.732 -0.040 0.250 -0.290 3.232 2.992 0.080 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CESIUM TRIFLUORORTHOCARBONATE (AT -100 DEG.C, MONOCLINIC FO 981051418 New Structure Name/Conformational Index: KIMLEX01 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR O1 #2 OM F1 #3 F F2 #4 F F3 #5 F OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 O1 #2 35 F1 #3 11 F2 #4 11 F3 #5 11 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 O1 #2 -1.000 F1 #3 0.000 F2 #4 0.000 F3 #5 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.947 O1 #2 -0.927 F1 #3 -0.340 F2 #4 -0.340 F3 #5 -0.340 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.26623 Bond Stretching 0.03672 Angle Bending 0.30363 Out-of-Plane Bending 0.00000 Stretch-Bend -0.07412 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00000 vdW Attraction 0.00000 Net vdW 0.00000 Electrostatic 0.00000 RMS gradient = 1.86E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 O1 #2 1 35 0 1.305 1.307 -0.002 0.003 7.915 C1 #1 F1 #3 1 11 0 1.355 1.360 -0.005 0.011 6.011 C1 #1 F2 #4 1 11 0 1.355 1.360 -0.005 0.011 6.011 C1 #1 F3 #5 1 11 0 1.355 1.360 -0.005 0.011 6.011 TOTAL BOND STRAIN ENERGY = 0.0367 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #1 F1 35 1 11 0 111.575 110.367 1.208 0.049 1.556 O1 C1 #1 F2 35 1 11 0 111.577 110.367 1.210 0.050 1.556 O1 C1 #1 F3 35 1 11 0 111.577 110.367 1.210 0.050 1.556 F1 C1 #1 F2 11 1 11 0 107.288 106.081 1.207 0.052 1.638 F1 C1 #1 F3 11 1 11 0 107.285 106.081 1.204 0.052 1.638 F2 C1 #1 F3 11 1 11 0 107.286 106.081 1.205 0.052 1.638 TOTAL ANGLE STRAIN ENERGY = 0.3036 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #1 F1 35 1 11 0 111.575 1.208 -0.002 -0.002 0.300 F1 C1 #1 O1 11 1 35 0 111.575 1.208 -0.005 -0.005 0.300 O1 C1 #1 F2 35 1 11 0 111.577 1.210 -0.002 -0.002 0.300 F2 C1 #1 O1 11 1 35 0 111.577 1.210 -0.005 -0.005 0.300 O1 C1 #1 F3 35 1 11 0 111.577 1.210 -0.002 -0.002 0.300 F3 C1 #1 O1 11 1 35 0 111.577 1.210 -0.005 -0.005 0.300 F1 C1 #1 F2 11 1 11 0 107.288 1.207 -0.005 -0.009 0.586 F2 C1 #1 F1 11 1 11 0 107.288 1.207 -0.005 -0.009 0.586 F1 C1 #1 F3 11 1 11 0 107.285 1.204 -0.005 -0.009 0.586 F3 C1 #1 F1 11 1 11 0 107.285 1.204 -0.005 -0.009 0.586 F2 C1 #1 F3 11 1 11 0 107.286 1.205 -0.005 -0.009 0.586 F3 C1 #1 F2 11 1 11 0 107.286 1.205 -0.005 -0.009 0.586 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0741 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.000 0.000 0.000 0.000 0.000 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(T-BUTYLTHIO)-3-(3,6-DIHYDRO-2H-1,2-OXAZIN-2-YL)ACRYLONIT 981051418 New Structure Name/Conformational Index: KINKUN RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR N1 #2 NC=C C1 #3 CR C2 #4 C=C C3 #5 C=C C4 #6 CR C5 #7 C=C C6 #8 C=C C7 #9 CSP N2 #10 NSP S1 #11 S C8 #12 CR C9 #13 CR C10 #14 CR C11 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC H16 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 N1 #2 40 C1 #3 1 C2 #4 2 C3 #5 2 C4 #6 1 C5 #7 2 C6 #8 2 C7 #9 4 N2 #10 42 S1 #11 15 C8 #12 1 C9 #13 1 C10 #14 1 C11 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 H16 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N2 #10 0.000 S1 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.259 N1 #2 -0.490 C1 #3 0.507 C2 #4 -0.288 C3 #5 -0.288 C4 #6 0.418 C5 #7 -0.050 C6 #8 0.166 C7 #9 0.492 N2 #10 -0.557 S1 #11 -0.331 C8 #12 0.230 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.150 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 85.26988 Bond Stretching 2.56470 Angle Bending 5.47889 Out-of-Plane Bending -0.20010 Stretch-Bend 0.91239 Bond Torsion Rotatable Bonds 6.70642 Ring Bonds -5.23961 Total Torsion 1.46681 Nonbonded vdW Repulsion 53.38774 vdW Attraction -31.73792 Net vdW 21.64983 Electrostatic 53.39736 RMS gradient = 2.74E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #2 6 40 0 1.408 1.389 0.019 0.118 4.609 O1 #1 C4 #6 6 1 0 1.440 1.418 0.022 0.164 5.047 N1 #2 C1 #3 40 1 0 1.473 1.446 0.027 0.253 4.922 N1 #2 C5 #7 40 2 0 1.389 1.370 0.019 0.146 6.110 C1 #3 C2 #4 1 2 0 1.505 1.482 0.023 0.164 4.539 C1 #3 H1 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #3 H2 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #4 C3 #5 2 2 0 1.343 1.333 0.010 0.070 9.505 C2 #4 H3 #18 2 5 0 1.085 1.083 0.002 0.001 5.170 C3 #5 C4 #6 2 1 0 1.504 1.482 0.022 0.145 4.539 C3 #5 H4 #19 2 5 0 1.084 1.083 0.001 0.001 5.170 C4 #6 H5 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #6 H6 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #7 C6 #8 2 2 0 1.349 1.333 0.016 0.173 9.505 C5 #7 H7 #22 2 5 0 1.091 1.083 0.008 0.021 5.170 C6 #8 C7 #9 2 4 1 1.432 1.415 0.017 0.116 5.657 C6 #8 S1 #11 2 15 0 1.744 1.720 0.024 0.159 3.896 C7 #9 N2 #10 4 42 0 1.161 1.160 0.001 0.003 16.582 S1 #11 C8 #12 15 1 0 1.846 1.805 0.041 0.319 2.893 C8 #12 C9 #13 1 1 0 1.534 1.508 0.026 0.197 4.258 C8 #12 C10 #14 1 1 0 1.534 1.508 0.026 0.195 4.258 C8 #12 C11 #15 1 1 0 1.539 1.508 0.031 0.282 4.258 C9 #13 H8 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #13 H9 #24 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #13 H10 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #14 H11 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #14 H12 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #14 H13 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #15 H14 #29 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #15 H15 #30 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #15 H16 #31 1 5 0 1.097 1.093 0.004 0.005 4.766 TOTAL BOND STRAIN ENERGY = 2.5647 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 C4 40 6 1 0 108.000 103.733 4.267 0.666 1.719 O1 N1 #2 C1 6 40 1 0 111.668 109.742 1.926 0.114 1.421 O1 N1 #2 C5 6 40 2 0 118.468 115.626 2.842 0.228 1.316 C1 N1 #2 C5 1 40 2 0 122.649 118.873 3.776 0.304 0.998 N1 C1 #3 C2 40 1 2 0 109.141 108.270 0.871 0.019 1.149 N1 C1 #3 H1 40 1 5 0 110.405 109.870 0.535 0.004 0.719 N1 C1 #3 H2 40 1 5 0 109.856 109.870 -0.014 0.000 0.719 C2 C1 #3 H1 2 1 5 0 110.236 110.292 -0.056 0.000 0.632 C2 C1 #3 H2 2 1 5 0 108.604 110.292 -1.688 0.040 0.632 H1 C1 #3 H2 5 1 5 0 108.572 108.836 -0.264 0.001 0.516 C1 C2 #4 C3 1 2 2 0 121.638 122.141 -0.503 0.004 0.672 C1 C2 #4 H3 1 2 5 0 117.793 120.108 -2.315 0.053 0.446 C3 C2 #4 H3 2 2 5 0 120.549 121.004 -0.455 0.002 0.535 C2 C3 #5 C4 2 2 1 0 120.540 122.141 -1.601 0.038 0.672 C2 C3 #5 H4 2 2 5 0 121.153 121.004 0.149 0.000 0.535 C4 C3 #5 H4 1 2 5 0 118.307 120.108 -1.800 0.032 0.446 O1 C4 #6 C3 6 1 2 0 110.786 108.699 2.087 0.101 1.074 O1 C4 #6 H5 6 1 5 0 106.903 108.577 -1.674 0.049 0.781 O1 C4 #6 H6 6 1 5 0 109.982 108.577 1.405 0.033 0.781 C3 C4 #6 H5 2 1 5 0 109.500 110.292 -0.792 0.009 0.632 C3 C4 #6 H6 2 1 5 0 111.212 110.292 0.920 0.012 0.632 H5 C4 #6 H6 5 1 5 0 108.330 108.836 -0.506 0.003 0.516 N1 C5 #7 C6 40 2 2 0 133.643 126.830 6.813 0.749 0.773 N1 C5 #7 H7 40 2 5 0 109.254 112.322 -3.068 0.120 0.568 C6 C5 #7 H7 2 2 5 0 117.081 121.004 -3.923 0.185 0.535 C5 C6 #8 C7 2 2 4 1 117.672 121.053 -3.381 0.231 0.902 C5 C6 #8 S1 2 2 15 0 123.262 121.553 1.709 0.059 0.931 C7 C6 #8 S1 4 2 15 1 118.845 122.447 -3.602 0.264 0.906 C6 C7 #9 N2 2 4 42 1 178.653 180.000 -1.347 0.019 0.474 C6 S1 #11 C8 2 15 1 0 103.909 97.853 6.056 1.017 1.321 S1 C8 #12 C9 15 1 1 0 110.832 107.397 3.435 0.188 0.743 S1 C8 #12 C10 15 1 1 0 112.368 107.397 4.971 0.388 0.743 S1 C8 #12 C11 15 1 1 0 105.822 107.397 -1.575 0.041 0.743 C9 C8 #12 C10 1 1 1 0 110.318 109.608 0.710 0.009 0.851 C9 C8 #12 C11 1 1 1 0 108.634 109.608 -0.974 0.018 0.851 C10 C8 #12 C11 1 1 1 0 108.685 109.608 -0.923 0.016 0.851 C8 C9 #13 H8 1 1 5 0 111.875 110.549 1.326 0.024 0.636 C8 C9 #13 H9 1 1 5 0 110.588 110.549 0.039 0.000 0.636 C8 C9 #13 H10 1 1 5 0 112.194 110.549 1.645 0.037 0.636 H8 C9 #13 H9 5 1 5 0 107.106 108.836 -1.730 0.034 0.516 H8 C9 #13 H10 5 1 5 0 108.385 108.836 -0.451 0.002 0.516 H9 C9 #13 H10 5 1 5 0 106.411 108.836 -2.425 0.068 0.516 C8 C10 #14 H11 1 1 5 0 110.515 110.549 -0.034 0.000 0.636 C8 C10 #14 H12 1 1 5 0 112.288 110.549 1.739 0.042 0.636 C8 C10 #14 H13 1 1 5 0 111.813 110.549 1.264 0.022 0.636 H11 C10 #14 H12 5 1 5 0 106.612 108.836 -2.224 0.057 0.516 H11 C10 #14 H13 5 1 5 0 106.869 108.836 -1.967 0.044 0.516 H12 C10 #14 H13 5 1 5 0 108.461 108.836 -0.375 0.002 0.516 C8 C11 #15 H14 1 1 5 0 111.789 110.549 1.240 0.021 0.636 C8 C11 #15 H15 1 1 5 0 111.879 110.549 1.330 0.024 0.636 C8 C11 #15 H16 1 1 5 0 110.789 110.549 0.240 0.001 0.636 H14 C11 #15 H15 5 1 5 0 108.138 108.836 -0.698 0.006 0.516 H14 C11 #15 H16 5 1 5 0 106.998 108.836 -1.838 0.039 0.516 H15 C11 #15 H16 5 1 5 0 106.999 108.836 -1.837 0.039 0.516 TOTAL ANGLE STRAIN ENERGY = 5.4789 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 C4 40 6 1 0 108.000 4.267 0.019 0.062 0.300 C4 O1 #1 N1 1 6 40 0 108.000 4.267 0.022 0.070 0.300 O1 N1 #2 C1 6 40 1 0 111.668 1.926 0.019 0.028 0.300 C1 N1 #2 O1 1 40 6 0 111.668 1.926 0.027 0.040 0.300 O1 N1 #2 C5 6 40 2 0 118.468 2.842 0.019 0.041 0.300 C5 N1 #2 O1 2 40 6 0 118.468 2.842 0.019 0.040 0.300 C1 N1 #2 C5 1 40 2 0 122.649 3.776 0.027 0.078 0.300 C5 N1 #2 C1 2 40 1 0 122.649 3.776 0.019 0.053 0.300 N1 C1 #3 C2 40 1 2 0 109.141 0.871 0.027 0.018 0.300 C2 C1 #3 N1 2 1 40 0 109.141 0.871 0.023 0.015 0.300 N1 C1 #3 H1 40 1 5 0 110.405 0.535 0.027 0.012 0.335 H1 C1 #3 N1 5 1 40 0 110.405 0.535 0.002 0.000 0.023 N1 C1 #3 H2 40 1 5 0 109.856 -0.014 0.027 0.000 0.335 H2 C1 #3 N1 5 1 40 0 109.856 -0.014 0.003 0.000 0.023 C2 C1 #3 H1 2 1 5 0 110.236 -0.056 0.023 -0.001 0.234 H1 C1 #3 C2 5 1 2 0 110.236 -0.056 0.002 0.000 0.088 C2 C1 #3 H2 2 1 5 0 108.604 -1.688 0.023 -0.023 0.234 H2 C1 #3 C2 5 1 2 0 108.604 -1.688 0.003 -0.001 0.088 H1 C1 #3 H2 5 1 5 0 108.572 -0.264 0.002 0.000 0.115 H2 C1 #3 H1 5 1 5 0 108.572 -0.264 0.003 0.000 0.115 C1 C2 #4 C3 1 2 2 0 121.638 -0.503 0.023 -0.006 0.203 C3 C2 #4 C1 2 2 1 0 121.638 -0.503 0.010 -0.003 0.207 C1 C2 #4 H3 1 2 5 0 117.793 -2.315 0.023 -0.029 0.215 H3 C2 #4 C1 5 2 1 0 117.793 -2.315 0.002 -0.001 0.128 C3 C2 #4 H3 2 2 5 0 120.549 -0.455 0.010 -0.002 0.207 H3 C2 #4 C3 5 2 2 0 120.549 -0.455 0.002 0.000 0.157 C2 C3 #5 C4 2 2 1 0 120.540 -1.601 0.010 -0.009 0.207 C4 C3 #5 C2 1 2 2 0 120.540 -1.601 0.022 -0.018 0.203 C2 C3 #5 H4 2 2 5 0 121.153 0.149 0.010 0.001 0.207 H4 C3 #5 C2 5 2 2 0 121.153 0.149 0.001 0.000 0.157 C4 C3 #5 H4 1 2 5 0 118.307 -1.800 0.022 -0.021 0.215 H4 C3 #5 C4 5 2 1 0 118.307 -1.800 0.001 -0.001 0.128 O1 C4 #6 C3 6 1 2 0 110.786 2.087 0.022 0.044 0.387 C3 C4 #6 O1 2 1 6 0 110.786 2.087 0.022 0.021 0.183 O1 C4 #6 H5 6 1 5 0 106.903 -1.674 0.022 -0.040 0.436 H5 C4 #6 O1 5 1 6 0 106.903 -1.674 0.001 0.000 0.013 O1 C4 #6 H6 6 1 5 0 109.982 1.405 0.022 0.033 0.436 H6 C4 #6 O1 5 1 6 0 109.982 1.405 0.003 0.000 0.013 C3 C4 #6 H5 2 1 5 0 109.500 -0.792 0.022 -0.010 0.234 H5 C4 #6 C3 5 1 2 0 109.500 -0.792 0.001 0.000 0.088 C3 C4 #6 H6 2 1 5 0 111.212 0.920 0.022 0.012 0.234 H6 C4 #6 C3 5 1 2 0 111.212 0.920 0.003 0.001 0.088 H5 C4 #6 H6 5 1 5 0 108.330 -0.506 0.001 0.000 0.115 H6 C4 #6 H5 5 1 5 0 108.330 -0.506 0.003 0.000 0.115 N1 C5 #7 C6 40 2 2 0 133.643 6.813 0.019 0.124 0.390 C6 C5 #7 N1 2 2 40 0 133.643 6.813 0.016 0.080 0.289 N1 C5 #7 H7 40 2 5 0 109.254 -3.068 0.019 -0.066 0.463 H7 C5 #7 N1 5 2 40 0 109.254 -3.068 0.008 -0.004 0.070 C6 C5 #7 H7 2 2 5 0 117.081 -3.923 0.016 -0.033 0.207 H7 C5 #7 C6 5 2 2 0 117.081 -3.923 0.008 -0.012 0.157 C5 C6 #8 C7 2 2 4 2 117.672 -3.381 0.016 -0.041 0.300 C7 C6 #8 C5 4 2 2 2 117.672 -3.381 0.017 -0.044 0.300 C5 C6 #8 S1 2 2 15 0 123.262 1.709 0.016 0.021 0.300 S1 C6 #8 C5 15 2 2 0 123.262 1.709 0.024 0.052 0.500 C7 C6 #8 S1 4 2 15 1 118.845 -3.602 0.017 -0.047 0.300 S1 C6 #8 C7 15 2 4 1 118.845 -3.602 0.024 -0.111 0.500 C6 S1 #11 C8 2 15 1 0 103.909 6.056 0.024 0.111 0.300 C8 S1 #11 C6 1 15 2 0 103.909 6.056 0.041 0.186 0.300 S1 C8 #12 C9 15 1 1 0 110.832 3.435 0.041 0.076 0.217 C9 C8 #12 S1 1 1 15 0 110.832 3.435 0.026 0.031 0.139 S1 C8 #12 C10 15 1 1 0 112.368 4.971 0.041 0.111 0.217 C10 C8 #12 S1 1 1 15 0 112.368 4.971 0.026 0.045 0.139 S1 C8 #12 C11 15 1 1 0 105.822 -1.575 0.041 -0.035 0.217 C11 C8 #12 S1 1 1 15 0 105.822 -1.575 0.031 -0.017 0.139 C9 C8 #12 C10 1 1 1 0 110.318 0.710 0.026 0.010 0.206 C10 C8 #12 C9 1 1 1 0 110.318 0.710 0.026 0.010 0.206 C9 C8 #12 C11 1 1 1 0 108.634 -0.974 0.026 -0.013 0.206 C11 C8 #12 C9 1 1 1 0 108.634 -0.974 0.031 -0.016 0.206 C10 C8 #12 C11 1 1 1 0 108.685 -0.923 0.026 -0.012 0.206 C11 C8 #12 C10 1 1 1 0 108.685 -0.923 0.031 -0.015 0.206 C8 C9 #13 H8 1 1 5 0 111.875 1.326 0.026 0.020 0.227 H8 C9 #13 C8 5 1 1 0 111.875 1.326 0.003 0.001 0.070 C8 C9 #13 H9 1 1 5 0 110.588 0.039 0.026 0.001 0.227 H9 C9 #13 C8 5 1 1 0 110.588 0.039 0.004 0.000 0.070 C8 C9 #13 H10 1 1 5 0 112.194 1.645 0.026 0.024 0.227 H10 C9 #13 C8 5 1 1 0 112.194 1.645 0.001 0.000 0.070 H8 C9 #13 H9 5 1 5 0 107.106 -1.730 0.003 -0.002 0.115 H9 C9 #13 H8 5 1 5 0 107.106 -1.730 0.004 -0.002 0.115 H8 C9 #13 H10 5 1 5 0 108.385 -0.451 0.003 0.000 0.115 H10 C9 #13 H8 5 1 5 0 108.385 -0.451 0.001 0.000 0.115 H9 C9 #13 H10 5 1 5 0 106.411 -2.425 0.004 -0.003 0.115 H10 C9 #13 H9 5 1 5 0 106.411 -2.425 0.001 -0.001 0.115 C8 C10 #14 H11 1 1 5 0 110.515 -0.034 0.026 0.000 0.227 H11 C10 #14 C8 5 1 1 0 110.515 -0.034 0.004 0.000 0.070 C8 C10 #14 H12 1 1 5 0 112.288 1.739 0.026 0.026 0.227 H12 C10 #14 C8 5 1 1 0 112.288 1.739 0.002 0.001 0.070 C8 C10 #14 H13 1 1 5 0 111.813 1.264 0.026 0.019 0.227 H13 C10 #14 C8 5 1 1 0 111.813 1.264 0.002 0.000 0.070 H11 C10 #14 H12 5 1 5 0 106.612 -2.224 0.004 -0.002 0.115 H12 C10 #14 H11 5 1 5 0 106.612 -2.224 0.002 -0.001 0.115 H11 C10 #14 H13 5 1 5 0 106.869 -1.967 0.004 -0.002 0.115 H13 C10 #14 H11 5 1 5 0 106.869 -1.967 0.002 -0.001 0.115 H12 C10 #14 H13 5 1 5 0 108.461 -0.375 0.002 0.000 0.115 H13 C10 #14 H12 5 1 5 0 108.461 -0.375 0.002 0.000 0.115 C8 C11 #15 H14 1 1 5 0 111.789 1.240 0.031 0.022 0.227 H14 C11 #15 C8 5 1 1 0 111.789 1.240 0.004 0.001 0.070 C8 C11 #15 H15 1 1 5 0 111.879 1.330 0.031 0.024 0.227 H15 C11 #15 C8 5 1 1 0 111.879 1.330 0.004 0.001 0.070 C8 C11 #15 H16 1 1 5 0 110.789 0.240 0.031 0.004 0.227 H16 C11 #15 C8 5 1 1 0 110.789 0.240 0.004 0.000 0.070 H14 C11 #15 H15 5 1 5 0 108.138 -0.698 0.004 -0.001 0.115 H15 C11 #15 H14 5 1 5 0 108.138 -0.698 0.004 -0.001 0.115 H14 C11 #15 H16 5 1 5 0 106.998 -1.838 0.004 -0.002 0.115 H16 C11 #15 H14 5 1 5 0 106.998 -1.838 0.004 -0.002 0.115 H15 C11 #15 H16 5 1 5 0 106.999 -1.837 0.004 -0.002 0.115 H16 C11 #15 H15 5 1 5 0 106.999 -1.837 0.004 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9124 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C1 C5 #7 6 40 1 2 25.109 -0.069 -0.005 O1 N1 C5 C1 #3 6 40 2 1 -26.654 -0.078 -0.005 C1 N1 C5 O1 #1 1 40 2 6 27.928 -0.085 -0.005 C1 C2 C3 H3 #18 1 2 2 5 -1.439 0.001 0.013 C1 C2 H3 C3 #5 1 2 5 2 1.385 0.001 0.013 C3 C2 H3 C1 #3 2 2 5 1 -1.422 0.001 0.013 C2 C3 C4 H4 #19 2 2 1 5 0.182 0.000 0.013 C2 C3 H4 C4 #6 2 2 5 1 -0.183 0.000 0.013 C4 C3 H4 C2 #4 1 2 5 2 0.178 0.000 0.013 N1 C5 C6 H7 #22 40 2 2 5 1.716 0.001 0.012 N1 C5 H7 C6 #8 40 2 5 2 -1.316 0.000 0.012 C6 C5 H7 N1 #2 2 2 5 40 1.395 0.001 0.012 C5 C6 C7 S1 #11 2 2 4 15 -4.577 0.009 0.020 C5 C6 S1 C7 #9 2 2 15 4 4.848 0.010 0.020 C7 C6 S1 C5 #7 4 2 15 2 -4.628 0.009 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2001 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #2 C1 #3 C2 6 40 1 2 0 48.866 0.021 0.000 0.000 0.250 O1 N1 #2 C1 #3 H1 6 40 1 5 0 -72.450 0.026 0.000 0.000 0.250 O1 N1 #2 C1 #3 H2 6 40 1 5 0 167.838 0.024 0.000 0.000 0.250 O1 N1 #2 C5 #7 C6 6 40 2 2 0 -25.428 0.682 0.000 3.700 0.000 O1 N1 #2 C5 #7 H7 6 40 2 5 0 156.390 0.593 0.000 3.700 0.000 O1 C4 #6 C3 #5 C2 6 1 2 2 0 -18.513 -0.254 0.425 0.168 -0.875 O1 C4 #6 C3 #5 H4 6 1 2 5 0 161.281 0.102 0.000 0.136 0.396 N1 O1 #1 C4 #6 C3 40 6 1 2 0 54.335 0.004 0.000 0.000 0.200 N1 O1 #1 C4 #6 H5 40 6 1 5 0 173.578 0.006 0.000 0.000 0.200 N1 O1 #1 C4 #6 H6 40 6 1 5 0 -69.020 0.011 0.000 0.000 0.200 N1 C1 #3 C2 #4 C3 40 1 2 2 0 -11.403 -0.594 0.000 0.000 -0.650 N1 C1 #3 C2 #4 H3 40 1 2 5 0 166.970 0.000 0.000 0.000 0.000 N1 C5 #7 C6 #8 C7 40 2 2 4 0 -177.104 0.031 0.000 12.000 0.000 N1 C5 #7 C6 #8 S1 40 2 2 15 0 -2.581 0.024 0.000 12.000 0.000 C1 N1 #2 O1 #1 C4 1 40 6 1 0 -72.908 0.030 0.000 0.000 0.274 C1 N1 #2 C5 #7 C6 1 40 2 2 0 -173.234 0.051 0.000 3.700 0.000 C1 N1 #2 C5 #7 H7 1 40 2 5 0 8.584 0.082 0.000 3.700 0.000 C1 C2 #4 C3 #5 C4 1 2 2 1 0 -2.673 -0.377 -0.403 12.000 0.000 C1 C2 #4 C3 #5 H4 1 2 2 5 0 177.539 0.022 0.000 12.000 0.000 C2 C1 #3 N1 #2 C5 2 1 40 2 0 -161.397 0.055 0.000 0.000 0.250 C2 C3 #5 C4 #6 H5 2 2 1 5 0 -136.180 -0.571 0.501 -0.410 -0.535 C2 C3 #5 C4 #6 H6 2 2 1 5 0 104.130 -0.644 0.501 -0.410 -0.535 C3 C2 #4 C1 #3 H1 2 2 1 5 0 110.016 -0.696 0.501 -0.410 -0.535 C3 C2 #4 C1 #3 H2 2 2 1 5 0 -131.151 -0.637 0.501 -0.410 -0.535 C4 O1 #1 N1 #2 C5 1 6 40 2 0 135.954 0.229 0.000 0.000 0.274 C4 C3 #5 C2 #4 H3 1 2 2 5 0 178.997 0.004 0.000 12.000 0.000 C5 N1 #2 C1 #3 H1 2 40 1 5 0 77.287 0.048 0.000 0.000 0.250 C5 N1 #2 C1 #3 H2 2 40 1 5 0 -42.425 0.049 0.000 0.000 0.250 C5 C6 #8 S1 #11 C8 2 2 15 1 0 106.638 1.306 0.000 1.423 0.000 C6 S1 #11 C8 #12 C9 2 15 1 1 0 72.760 0.043 0.000 0.000 0.400 C6 S1 #11 C8 #12 C10 2 15 1 1 0 -51.179 0.021 0.000 0.000 0.400 C6 S1 #11 C8 #12 C11 2 15 1 1 0 -169.649 0.029 0.000 0.000 0.400 C7 C6 #8 C5 #7 H7 4 2 2 5 0 0.968 0.003 0.000 12.000 0.000 C7 C6 #8 S1 #11 C8 4 2 15 1 2 -78.899 1.370 0.000 1.423 0.000 S1 C6 #8 C5 #7 H7 15 2 2 5 0 175.491 0.074 0.000 12.000 0.000 S1 C8 #12 C9 #13 H8 15 1 1 5 0 51.915 0.540 1.142 -0.644 0.367 S1 C8 #12 C9 #13 H9 15 1 1 5 0 171.217 0.011 1.142 -0.644 0.367 S1 C8 #12 C9 #13 H10 15 1 1 5 0 -70.150 0.220 1.142 -0.644 0.367 S1 C8 #12 C10 #14 H11 15 1 1 5 0 -176.278 0.002 1.142 -0.644 0.367 S1 C8 #12 C10 #14 H12 15 1 1 5 0 64.823 0.292 1.142 -0.644 0.367 S1 C8 #12 C10 #14 H13 15 1 1 5 0 -57.364 0.424 1.142 -0.644 0.367 S1 C8 #12 C11 #15 H14 15 1 1 5 0 60.994 0.356 1.142 -0.644 0.367 S1 C8 #12 C11 #15 H15 15 1 1 5 0 -60.460 0.365 1.142 -0.644 0.367 S1 C8 #12 C11 #15 H16 15 1 1 5 0 -179.764 0.000 1.142 -0.644 0.367 C9 C8 #12 C10 #14 H11 1 1 1 5 0 59.497 0.014 0.639 -0.630 0.264 C9 C8 #12 C10 #14 H12 1 1 1 5 0 -59.402 0.015 0.639 -0.630 0.264 C9 C8 #12 C10 #14 H13 1 1 1 5 0 178.411 0.000 0.639 -0.630 0.264 C9 C8 #12 C11 #15 H14 1 1 1 5 0 -179.952 0.000 0.639 -0.630 0.264 C9 C8 #12 C11 #15 H15 1 1 1 5 0 58.594 0.027 0.639 -0.630 0.264 C9 C8 #12 C11 #15 H16 1 1 1 5 0 -60.710 -0.003 0.639 -0.630 0.264 C10 C8 #12 C9 #13 H8 1 1 1 5 0 177.019 0.000 0.639 -0.630 0.264 C10 C8 #12 C9 #13 H9 1 1 1 5 0 -63.679 -0.043 0.639 -0.630 0.264 C10 C8 #12 C9 #13 H10 1 1 1 5 0 54.954 0.085 0.639 -0.630 0.264 C10 C8 #12 C11 #15 H14 1 1 1 5 0 -59.896 0.008 0.639 -0.630 0.264 C10 C8 #12 C11 #15 H15 1 1 1 5 0 178.651 0.000 0.639 -0.630 0.264 C10 C8 #12 C11 #15 H16 1 1 1 5 0 59.347 0.016 0.639 -0.630 0.264 C11 C8 #12 C9 #13 H8 1 1 1 5 0 -63.944 -0.046 0.639 -0.630 0.264 C11 C8 #12 C9 #13 H9 1 1 1 5 0 55.358 0.079 0.639 -0.630 0.264 C11 C8 #12 C9 #13 H10 1 1 1 5 0 173.991 0.001 0.639 -0.630 0.264 C11 C8 #12 C10 #14 H11 1 1 1 5 0 -59.509 0.014 0.639 -0.630 0.264 C11 C8 #12 C10 #14 H12 1 1 1 5 0 -178.408 0.000 0.639 -0.630 0.264 C11 C8 #12 C10 #14 H13 1 1 1 5 0 59.406 0.015 0.639 -0.630 0.264 H1 C1 #3 C2 #4 H3 5 1 2 5 0 -71.611 -0.531 -0.523 -0.228 0.208 H2 C1 #3 C2 #4 H3 5 1 2 5 0 47.222 -0.540 -0.523 -0.228 0.208 H3 C2 #4 C3 #5 H4 5 2 2 5 0 -0.790 0.002 0.000 12.000 0.000 H4 C3 #5 C4 #6 H5 5 2 1 5 0 43.613 -0.523 -0.523 -0.228 0.208 H4 C3 #5 C4 #6 H6 5 2 1 5 0 -76.077 -0.504 -0.523 -0.228 0.208 TOTAL TORSION STRAIN ENERGY = 1.4668 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 81.754 21.650 53.388 -31.738 53.397 6.706 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #1 2.733 2.413 3.733 -1.319 6.679 3.936 0.063 C3 #5 N1 #2 2.716 3.786 5.585 -1.799 12.720 4.055 0.068 C4 #6 C1 #3 2.897 1.348 2.336 -0.987 17.928 3.938 0.068 C5 #7 C2 #4 3.730 -0.001 0.290 -0.290 0.949 4.193 0.068 C5 #7 C3 #5 4.077 -0.066 0.097 -0.163 1.160 4.193 0.068 C5 #7 C4 #6 3.477 0.092 0.465 -0.373 -1.476 4.075 0.067 C6 #8 O1 #1 3.041 0.646 1.313 -0.667 -3.464 3.936 0.063 C6 #8 C1 #3 3.821 -0.053 0.150 -0.203 5.418 4.075 0.067 C6 #8 C4 #6 4.112 -0.066 0.059 -0.125 5.538 4.075 0.067 C7 #9 O1 #1 4.439 -0.043 0.012 -0.055 -9.427 3.909 0.064 C7 #9 N1 #2 3.742 -0.048 0.175 -0.223 -15.841 4.032 0.068 N2 #10 C5 #7 3.426 0.126 0.533 -0.406 1.996 4.055 0.068 S1 #11 O1 #1 3.086 1.504 2.877 -1.373 9.078 4.057 0.117 S1 #11 N1 #2 3.296 0.918 2.099 -1.182 12.074 4.162 0.130 S1 #11 C1 #3 4.765 -0.085 0.023 -0.108 -11.580 4.180 0.128 S1 #11 C3 #5 5.185 -0.065 0.011 -0.076 6.051 4.286 0.134 S1 #11 C4 #6 3.882 -0.090 0.325 -0.415 -11.691 4.180 0.128 S1 #11 N2 #10 3.770 -0.048 0.448 -0.496 12.022 4.162 0.130 C8 #12 O1 #1 3.813 -0.067 0.059 -0.126 -5.120 3.771 0.068 C8 #12 N1 #2 4.311 -0.054 0.020 -0.074 -8.583 3.914 0.070 C8 #12 C5 #7 3.770 -0.044 0.177 -0.221 -0.750 4.075 0.067 C8 #12 C7 #9 3.494 0.064 0.415 -0.351 7.954 4.053 0.067 C8 #12 N2 #10 4.325 -0.053 0.019 -0.073 -9.725 3.914 0.070 C9 #13 C5 #7 4.533 -0.049 0.017 -0.066 0.000 4.075 0.067 C9 #13 C6 #8 3.374 0.203 0.657 -0.454 0.000 4.075 0.067 C9 #13 C7 #9 3.395 0.155 0.578 -0.423 0.000 4.053 0.067 C9 #13 N2 #10 3.840 -0.069 0.089 -0.158 0.000 3.914 0.070 C10 #14 O1 #1 3.397 -0.018 0.250 -0.268 0.000 3.771 0.068 C10 #14 N1 #2 3.964 -0.069 0.059 -0.129 0.000 3.914 0.070 C10 #14 C5 #7 3.639 -0.006 0.272 -0.278 0.000 4.075 0.067 C10 #14 C6 #8 3.160 0.651 1.344 -0.692 0.000 4.075 0.067 C10 #14 C7 #9 3.942 -0.065 0.095 -0.160 0.000 4.053 0.067 C11 #15 C6 #8 4.148 -0.065 0.053 -0.119 0.000 4.075 0.067 H1 #16 O1 #1 2.757 0.105 0.343 -0.239 0.000 3.325 0.035 H1 #16 C3 #5 3.141 0.075 0.242 -0.167 0.000 3.793 0.025 H1 #16 C4 #6 3.516 -0.028 0.038 -0.065 0.000 3.599 0.028 H1 #16 C5 #7 2.946 0.235 0.488 -0.253 0.000 3.793 0.025 H2 #17 O1 #1 3.318 -0.035 0.036 -0.072 0.000 3.325 0.035 H2 #17 C3 #5 3.240 0.033 0.170 -0.137 0.000 3.793 0.025 H2 #17 C4 #6 3.758 -0.026 0.016 -0.042 0.000 3.599 0.028 H2 #17 C5 #7 2.717 0.671 1.096 -0.424 0.000 3.793 0.025 H2 #17 C6 #8 4.052 -0.021 0.010 -0.032 0.000 3.793 0.025 H3 #18 N1 #2 3.418 -0.028 0.050 -0.078 -5.280 3.563 0.030 H3 #18 C4 #6 3.469 -0.027 0.045 -0.071 4.439 3.599 0.028 H3 #18 H1 #16 2.658 -0.003 0.086 -0.089 0.000 2.970 0.022 H3 #18 H2 #17 2.493 0.047 0.182 -0.135 0.000 2.970 0.022 H4 #19 O1 #1 3.399 -0.035 0.027 -0.061 -2.806 3.325 0.035 H4 #19 N1 #2 3.790 -0.026 0.013 -0.040 -6.357 3.563 0.030 H4 #19 C1 #3 3.483 -0.027 0.043 -0.070 5.364 3.599 0.028 H4 #19 H3 #18 2.455 0.068 0.217 -0.149 2.237 2.970 0.022 H5 #20 N1 #2 3.238 -0.013 0.098 -0.111 0.000 3.563 0.030 H5 #20 C1 #3 3.803 -0.025 0.014 -0.039 0.000 3.599 0.028 H5 #20 C2 #4 3.261 0.026 0.158 -0.131 0.000 3.793 0.025 H5 #20 S1 #11 4.278 -0.036 0.015 -0.051 0.000 3.929 0.044 H5 #20 H4 #19 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H6 #21 N1 #2 2.632 0.564 0.986 -0.422 0.000 3.563 0.030 H6 #21 C1 #3 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H6 #21 C2 #4 3.103 0.097 0.278 -0.181 0.000 3.793 0.025 H6 #21 C5 #7 3.548 -0.019 0.057 -0.076 0.000 3.793 0.025 H6 #21 C6 #8 3.987 -0.023 0.013 -0.035 0.000 3.793 0.025 H6 #21 S1 #11 3.593 -0.023 0.136 -0.159 0.000 3.929 0.044 H6 #21 H4 #19 2.704 -0.010 0.070 -0.080 0.000 2.970 0.022 H7 #22 O1 #1 3.284 -0.035 0.041 -0.077 -2.902 3.325 0.035 H7 #22 C1 #3 2.557 0.841 1.351 -0.510 7.268 3.599 0.028 H7 #22 C2 #4 3.956 -0.023 0.014 -0.037 -3.583 3.793 0.025 H7 #22 C7 #9 2.528 1.354 2.004 -0.651 7.130 3.763 0.025 H7 #22 N2 #10 3.310 -0.021 0.075 -0.096 -8.258 3.563 0.030 H7 #22 S1 #11 3.708 -0.037 0.093 -0.130 -3.291 3.929 0.044 H7 #22 H1 #16 2.886 -0.021 0.031 -0.052 0.000 2.970 0.022 H7 #22 H2 #17 2.369 0.135 0.322 -0.187 0.000 2.970 0.022 H8 #23 C6 #8 3.718 -0.024 0.032 -0.056 0.000 3.793 0.025 H8 #23 C7 #9 3.588 -0.023 0.046 -0.068 0.000 3.763 0.025 H8 #23 S1 #11 2.933 0.738 1.330 -0.591 0.000 3.929 0.044 H8 #23 C10 #14 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H8 #23 C11 #15 2.790 0.276 0.568 -0.292 0.000 3.599 0.028 H9 #24 S1 #11 3.764 -0.041 0.077 -0.118 0.000 3.929 0.044 H9 #24 C10 #14 2.798 0.264 0.552 -0.287 0.000 3.599 0.028 H9 #24 C11 #15 2.701 0.434 0.794 -0.360 0.000 3.599 0.028 H10 #25 C6 #8 3.077 0.114 0.305 -0.191 0.000 3.793 0.025 H10 #25 C7 #9 2.755 0.531 0.908 -0.377 0.000 3.763 0.025 H10 #25 N2 #10 3.021 0.050 0.224 -0.174 0.000 3.563 0.030 H10 #25 S1 #11 3.097 0.338 0.754 -0.416 0.000 3.929 0.044 H10 #25 C10 #14 2.752 0.337 0.656 -0.320 0.000 3.599 0.028 H10 #25 C11 #15 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H11 #26 S1 #11 3.786 -0.042 0.071 -0.113 0.000 3.929 0.044 H11 #26 C9 #13 2.763 0.318 0.630 -0.312 0.000 3.599 0.028 H11 #26 C11 #15 2.734 0.368 0.700 -0.333 0.000 3.599 0.028 H11 #26 H9 #24 2.593 0.011 0.115 -0.104 0.000 2.970 0.022 H11 #26 H10 #25 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H12 #27 O1 #1 3.455 -0.033 0.022 -0.055 0.000 3.325 0.035 H12 #27 N1 #2 3.650 -0.029 0.022 -0.051 0.000 3.563 0.030 H12 #27 C5 #7 3.126 0.083 0.255 -0.173 0.000 3.793 0.025 H12 #27 C6 #8 2.790 0.490 0.849 -0.358 0.000 3.793 0.025 H12 #27 C7 #9 3.386 -0.006 0.093 -0.100 0.000 3.763 0.025 H12 #27 S1 #11 3.082 0.365 0.795 -0.430 0.000 3.929 0.044 H12 #27 C9 #13 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H12 #27 C11 #15 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H12 #27 H10 #25 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 H13 #28 O1 #1 2.663 0.206 0.505 -0.299 0.000 3.325 0.035 H13 #28 N1 #2 3.531 -0.030 0.033 -0.063 0.000 3.563 0.030 H13 #28 C4 #6 3.805 -0.025 0.014 -0.039 0.000 3.599 0.028 H13 #28 C5 #7 3.607 -0.022 0.046 -0.068 0.000 3.793 0.025 H13 #28 C6 #8 3.443 -0.010 0.082 -0.092 0.000 3.793 0.025 H13 #28 S1 #11 3.010 0.518 1.019 -0.500 0.000 3.929 0.044 H13 #28 C9 #13 3.485 -0.027 0.042 -0.069 0.000 3.599 0.028 H13 #28 C11 #15 2.752 0.336 0.655 -0.319 0.000 3.599 0.028 H14 #29 S1 #11 2.905 0.834 1.462 -0.628 0.000 3.929 0.044 H14 #29 C9 #13 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H14 #29 C10 #14 2.758 0.326 0.641 -0.315 0.000 3.599 0.028 H14 #29 H11 #26 3.093 -0.020 0.013 -0.033 0.000 2.970 0.022 H14 #29 H13 #28 2.559 0.021 0.135 -0.114 0.000 2.970 0.022 H15 #30 S1 #11 2.901 0.847 1.481 -0.634 0.000 3.929 0.044 H15 #30 C9 #13 2.748 0.343 0.665 -0.322 0.000 3.599 0.028 H15 #30 C10 #14 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H15 #30 H8 #23 2.591 0.011 0.116 -0.105 0.000 2.970 0.022 H15 #30 H9 #24 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022 H16 #31 S1 #11 3.710 -0.038 0.092 -0.130 0.000 3.929 0.044 H16 #31 C9 #13 2.749 0.341 0.663 -0.322 0.000 3.599 0.028 H16 #31 C10 #14 2.739 0.360 0.689 -0.330 0.000 3.599 0.028 H16 #31 H9 #24 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H16 #31 H11 #26 2.517 0.037 0.163 -0.127 0.000 2.970 0.022 H16 #31 H13 #28 3.087 -0.020 0.013 -0.034 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,3',3''-NITRILOTRIPROPYLISOCYANIDE (AT -105DEG.C) TALC 981051418 New Structure Name/Conformational Index: KINTUW ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR N2 #2 NR% C1 #3 CR C2 #4 CR C3 #5 CR C4 #6 C% H1 #7 HC H2 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC H6 #12 HC C1A #13 CR C1B #14 CR C2A #15 CR H1A #16 HC H2A #17 HC C2B #18 CR H1B #19 HC H2B #20 HC C3A #21 CR H3A #22 HC H4A #23 HC C3B #24 CR H3B #25 HC H4B #26 HC N2A #27 NR% H5A #28 HC H6A #29 HC N2B #30 NR% H5B #31 HC H6B #32 HC C4A #33 C% C4B #34 C% OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 8 N2 #2 61 C1 #3 1 C2 #4 1 C3 #5 1 C4 #6 60 H1 #7 5 H2 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 H6 #12 5 C1A #13 1 C1B #14 1 C2A #15 1 H1A #16 5 H2A #17 5 C2B #18 1 H1B #19 5 H2B #20 5 C3A #21 1 H3A #22 5 H4A #23 5 C3B #24 1 H3B #25 5 H4B #26 5 N2A #27 61 H5A #28 5 H6A #29 5 N2B #30 61 H5B #31 5 H6B #32 5 C4A #33 60 C4B #34 60 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 C1A #13 0.000 C1B #14 0.000 C2A #15 0.000 H1A #16 0.000 H2A #17 0.000 C2B #18 0.000 H1B #19 0.000 H2B #20 0.000 C3A #21 0.000 H3A #22 0.000 H4A #23 0.000 C3B #24 0.000 H3B #25 0.000 H4B #26 0.000 N2A #27 0.000 H5A #28 0.000 H6A #29 0.000 N2B #30 0.000 H5B #31 0.000 H6B #32 0.000 C4A #33 0.000 C4B #34 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.810 N2 #2 0.104 C1 #3 0.270 C2 #4 0.000 C3 #5 0.266 C4 #6 -0.370 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 C1A #13 0.270 C1B #14 0.270 C2A #15 0.000 H1A #16 0.000 H2A #17 0.000 C2B #18 0.000 H1B #19 0.000 H2B #20 0.000 C3A #21 0.266 H3A #22 0.000 H4A #23 0.000 C3B #24 0.266 H3B #25 0.000 H4B #26 0.000 N2A #27 0.104 H5A #28 0.000 H6A #29 0.000 N2B #30 0.104 H5B #31 0.000 H6B #32 0.000 C4A #33 -0.370 C4B #34 -0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -11.88789 Bond Stretching 2.08960 Angle Bending 5.41085 Out-of-Plane Bending 0.00000 Stretch-Bend 0.85178 Bond Torsion Rotatable Bonds -18.75987 Ring Bonds 0.00000 Total Torsion -18.75987 Nonbonded vdW Repulsion 54.26912 vdW Attraction -36.95588 Net vdW 17.31324 Electrostatic -18.79348 RMS gradient = 3.05E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #3 8 1 0 1.481 1.451 0.030 0.308 5.084 N1 #1 C1A #13 8 1 0 1.481 1.451 0.030 0.306 5.084 N1 #1 C1B #14 8 1 0 1.481 1.451 0.030 0.309 5.084 N2 #2 C3 #5 61 1 0 1.433 1.424 0.009 0.027 4.845 N2 #2 C4 #6 61 60 0 1.172 1.170 0.002 0.005 15.749 C1 #3 C2 #4 1 1 0 1.537 1.508 0.029 0.243 4.258 C1 #3 H1 #7 1 5 0 1.098 1.093 0.005 0.009 4.766 C1 #3 H2 #8 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #4 C3 #5 1 1 0 1.526 1.508 0.018 0.092 4.258 C2 #4 H3 #9 1 5 0 1.098 1.093 0.005 0.007 4.766 C2 #4 H4 #10 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #5 H5 #11 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #5 H6 #12 1 5 0 1.096 1.093 0.003 0.003 4.766 C1A #13 C2A #15 1 1 0 1.537 1.508 0.029 0.242 4.258 C1A #13 H1A #16 1 5 0 1.098 1.093 0.005 0.009 4.766 C1A #13 H2A #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C1B #14 C2B #18 1 1 0 1.537 1.508 0.029 0.243 4.258 C1B #14 H1B #19 1 5 0 1.098 1.093 0.005 0.009 4.766 C1B #14 H2B #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C2A #15 C3A #21 1 1 0 1.526 1.508 0.018 0.092 4.258 C2A #15 H3A #22 1 5 0 1.097 1.093 0.004 0.007 4.766 C2A #15 H4A #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C2B #18 C3B #24 1 1 0 1.526 1.508 0.018 0.091 4.258 C2B #18 H3B #25 1 5 0 1.098 1.093 0.005 0.007 4.766 C2B #18 H4B #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C3A #21 N2A #27 1 61 0 1.433 1.424 0.009 0.028 4.845 C3A #21 H5A #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C3A #21 H6A #29 1 5 0 1.096 1.093 0.003 0.003 4.766 C3B #24 N2B #30 1 61 0 1.433 1.424 0.009 0.028 4.845 C3B #24 H5B #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C3B #24 H6B #32 1 5 0 1.096 1.093 0.003 0.003 4.766 N2A #27 C4A #33 61 60 0 1.172 1.170 0.002 0.004 15.749 N2B #30 C4B #34 61 60 0 1.172 1.170 0.002 0.005 15.749 TOTAL BOND STRAIN ENERGY = 2.0896 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C1A 1 8 1 0 110.178 107.018 3.160 0.233 1.090 C1 N1 #1 C1B 1 8 1 0 110.171 107.018 3.153 0.232 1.090 C1A N1 #1 C1B 1 8 1 0 110.182 107.018 3.164 0.234 1.090 C3 N2 #2 C4 1 61 60 0 179.396 180.000 -0.604 0.004 0.475 N1 C1 #3 C2 8 1 1 0 113.674 108.290 5.384 0.475 0.777 N1 C1 #3 H1 8 1 5 0 110.431 110.297 0.134 0.000 0.653 N1 C1 #3 H2 8 1 5 0 110.537 110.297 0.240 0.001 0.653 C2 C1 #3 H1 1 1 5 0 109.372 110.549 -1.177 0.019 0.636 C2 C1 #3 H2 1 1 5 0 106.864 110.549 -3.685 0.194 0.636 H1 C1 #3 H2 5 1 5 0 105.596 108.836 -3.240 0.121 0.516 C1 C2 #4 C3 1 1 1 0 113.874 109.608 4.266 0.329 0.851 C1 C2 #4 H3 1 1 5 0 108.015 110.549 -2.534 0.091 0.636 C1 C2 #4 H4 1 1 5 0 110.585 110.549 0.036 0.000 0.636 C3 C2 #4 H3 1 1 5 0 108.951 110.549 -1.598 0.036 0.636 C3 C2 #4 H4 1 1 5 0 108.978 110.549 -1.571 0.035 0.636 H3 C2 #4 H4 5 1 5 0 106.136 108.836 -2.700 0.084 0.516 N2 C3 #5 C2 61 1 1 0 111.351 109.311 2.040 0.101 1.125 N2 C3 #5 H5 61 1 5 0 108.898 109.227 -0.329 0.002 0.710 N2 C3 #5 H6 61 1 5 0 108.148 109.227 -1.079 0.018 0.710 C2 C3 #5 H5 1 1 5 0 111.566 110.549 1.017 0.014 0.636 C2 C3 #5 H6 1 1 5 0 109.429 110.549 -1.120 0.018 0.636 H5 C3 #5 H6 5 1 5 0 107.307 108.836 -1.529 0.027 0.516 N1 C1A #13 C2A 8 1 1 0 113.674 108.290 5.384 0.475 0.777 N1 C1A #13 H1A 8 1 5 0 110.432 110.297 0.135 0.000 0.653 N1 C1A #13 H2A 8 1 5 0 110.543 110.297 0.246 0.001 0.653 C2A C1A #13 H1A 1 1 5 0 109.373 110.549 -1.176 0.019 0.636 C2A C1A #13 H2A 1 1 5 0 106.862 110.549 -3.687 0.194 0.636 H1A C1A #13 H2A 5 1 5 0 105.588 108.836 -3.248 0.122 0.516 N1 C1B #14 C2B 8 1 1 0 113.667 108.290 5.377 0.474 0.777 N1 C1B #14 H1B 8 1 5 0 110.428 110.297 0.131 0.000 0.653 N1 C1B #14 H2B 8 1 5 0 110.547 110.297 0.250 0.001 0.653 C2B C1B #14 H1B 1 1 5 0 109.371 110.549 -1.178 0.020 0.636 C2B C1B #14 H2B 1 1 5 0 106.862 110.549 -3.687 0.194 0.636 H1B C1B #14 H2B 5 1 5 0 105.598 108.836 -3.238 0.121 0.516 C1A C2A #15 C3A 1 1 1 0 113.876 109.608 4.268 0.330 0.851 C1A C2A #15 H3A 1 1 5 0 108.015 110.549 -2.534 0.091 0.636 C1A C2A #15 H4A 1 1 5 0 110.582 110.549 0.033 0.000 0.636 C3A C2A #15 H3A 1 1 5 0 108.952 110.549 -1.597 0.036 0.636 C3A C2A #15 H4A 1 1 5 0 108.977 110.549 -1.572 0.035 0.636 H3A C2A #15 H4A 5 1 5 0 106.135 108.836 -2.701 0.084 0.516 C1B C2B #18 C3B 1 1 1 0 113.875 109.608 4.267 0.330 0.851 C1B C2B #18 H3B 1 1 5 0 108.011 110.549 -2.538 0.091 0.636 C1B C2B #18 H4B 1 1 5 0 110.587 110.549 0.038 0.000 0.636 C3B C2B #18 H3B 1 1 5 0 108.953 110.549 -1.596 0.036 0.636 C3B C2B #18 H4B 1 1 5 0 108.976 110.549 -1.573 0.035 0.636 H3B C2B #18 H4B 5 1 5 0 106.137 108.836 -2.699 0.084 0.516 C2A C3A #21 N2A 1 1 61 0 111.352 109.311 2.041 0.101 1.125 C2A C3A #21 H5A 1 1 5 0 111.563 110.549 1.014 0.014 0.636 C2A C3A #21 H6A 1 1 5 0 109.431 110.549 -1.118 0.018 0.636 N2A C3A #21 H5A 61 1 5 0 108.899 109.227 -0.328 0.002 0.710 N2A C3A #21 H6A 61 1 5 0 108.145 109.227 -1.082 0.018 0.710 H5A C3A #21 H6A 5 1 5 0 107.310 108.836 -1.526 0.027 0.516 C2B C3B #24 N2B 1 1 61 0 111.350 109.311 2.039 0.101 1.125 C2B C3B #24 H5B 1 1 5 0 111.569 110.549 1.020 0.014 0.636 C2B C3B #24 H6B 1 1 5 0 109.433 110.549 -1.116 0.018 0.636 N2B C3B #24 H5B 61 1 5 0 108.897 109.227 -0.330 0.002 0.710 N2B C3B #24 H6B 61 1 5 0 108.139 109.227 -1.088 0.019 0.710 H5B C3B #24 H6B 5 1 5 0 107.311 108.836 -1.525 0.027 0.516 C3A N2A #27 C4A 1 61 60 0 179.401 180.000 -0.599 0.004 0.475 C3B N2B #30 C4B 1 61 60 0 179.396 180.000 -0.604 0.004 0.475 TOTAL ANGLE STRAIN ENERGY = 5.4108 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C1A 1 8 1 0 110.178 3.160 0.030 0.074 0.312 C1A N1 #1 C1 1 8 1 0 110.178 3.160 0.030 0.074 0.312 C1 N1 #1 C1B 1 8 1 0 110.171 3.153 0.030 0.074 0.312 C1B N1 #1 C1 1 8 1 0 110.171 3.153 0.030 0.074 0.312 C1A N1 #1 C1B 1 8 1 0 110.182 3.164 0.030 0.074 0.312 C1B N1 #1 C1A 1 8 1 0 110.182 3.164 0.030 0.074 0.312 N1 C1 #3 C2 8 1 1 0 113.674 5.384 0.030 0.114 0.282 C2 C1 #3 N1 1 1 8 0 113.674 5.384 0.029 0.053 0.136 N1 C1 #3 H1 8 1 5 0 110.431 0.134 0.030 0.004 0.358 H1 C1 #3 N1 5 1 8 0 110.431 0.134 0.005 0.000 0.027 N1 C1 #3 H2 8 1 5 0 110.537 0.240 0.030 0.006 0.358 H2 C1 #3 N1 5 1 8 0 110.537 0.240 0.002 0.000 0.027 C2 C1 #3 H1 1 1 5 0 109.372 -1.177 0.029 -0.019 0.227 H1 C1 #3 C2 5 1 1 0 109.372 -1.177 0.005 -0.001 0.070 C2 C1 #3 H2 1 1 5 0 106.864 -3.685 0.029 -0.061 0.227 H2 C1 #3 C2 5 1 1 0 106.864 -3.685 0.002 -0.001 0.070 H1 C1 #3 H2 5 1 5 0 105.596 -3.240 0.005 -0.005 0.115 H2 C1 #3 H1 5 1 5 0 105.596 -3.240 0.002 -0.002 0.115 C1 C2 #4 C3 1 1 1 0 113.874 4.266 0.029 0.064 0.206 C3 C2 #4 C1 1 1 1 0 113.874 4.266 0.018 0.039 0.206 C1 C2 #4 H3 1 1 5 0 108.015 -2.534 0.029 -0.042 0.227 H3 C2 #4 C1 5 1 1 0 108.015 -2.534 0.005 -0.002 0.070 C1 C2 #4 H4 1 1 5 0 110.585 0.036 0.029 0.001 0.227 H4 C2 #4 C1 5 1 1 0 110.585 0.036 0.002 0.000 0.070 C3 C2 #4 H3 1 1 5 0 108.951 -1.598 0.018 -0.016 0.227 H3 C2 #4 C3 5 1 1 0 108.951 -1.598 0.005 -0.001 0.070 C3 C2 #4 H4 1 1 5 0 108.978 -1.571 0.018 -0.016 0.227 H4 C2 #4 C3 5 1 1 0 108.978 -1.571 0.002 -0.001 0.070 H3 C2 #4 H4 5 1 5 0 106.136 -2.700 0.005 -0.004 0.115 H4 C2 #4 H3 5 1 5 0 106.136 -2.700 0.002 -0.002 0.115 N2 C3 #5 C2 61 1 1 0 111.351 2.040 0.009 0.014 0.300 C2 C3 #5 N2 1 1 61 0 111.351 2.040 0.018 0.027 0.300 N2 C3 #5 H5 61 1 5 0 108.898 -0.329 0.009 -0.002 0.300 H5 C3 #5 N2 5 1 61 0 108.898 -0.329 0.001 0.000 0.100 N2 C3 #5 H6 61 1 5 0 108.148 -1.079 0.009 -0.007 0.300 H6 C3 #5 N2 5 1 61 0 108.148 -1.079 0.003 -0.001 0.100 C2 C3 #5 H5 1 1 5 0 111.566 1.017 0.018 0.010 0.227 H5 C3 #5 C2 5 1 1 0 111.566 1.017 0.001 0.000 0.070 C2 C3 #5 H6 1 1 5 0 109.429 -1.120 0.018 -0.011 0.227 H6 C3 #5 C2 5 1 1 0 109.429 -1.120 0.003 -0.001 0.070 H5 C3 #5 H6 5 1 5 0 107.307 -1.529 0.001 -0.001 0.115 H6 C3 #5 H5 5 1 5 0 107.307 -1.529 0.003 -0.001 0.115 N1 C1A #13 C2A 8 1 1 0 113.674 5.384 0.030 0.114 0.282 C2A C1A #13 N1 1 1 8 0 113.674 5.384 0.029 0.053 0.136 N1 C1A #13 H1A 8 1 5 0 110.432 0.135 0.030 0.004 0.358 H1A C1A #13 N1 5 1 8 0 110.432 0.135 0.005 0.000 0.027 N1 C1A #13 H2A 8 1 5 0 110.543 0.246 0.030 0.007 0.358 H2A C1A #13 N1 5 1 8 0 110.543 0.246 0.002 0.000 0.027 C2A C1A #13 H1A 1 1 5 0 109.373 -1.176 0.029 -0.019 0.227 H1A C1A #13 C2A 5 1 1 0 109.373 -1.176 0.005 -0.001 0.070 C2A C1A #13 H2A 1 1 5 0 106.862 -3.687 0.029 -0.061 0.227 H2A C1A #13 C2A 5 1 1 0 106.862 -3.687 0.002 -0.001 0.070 H1A C1A #13 H2A 5 1 5 0 105.588 -3.248 0.005 -0.005 0.115 H2A C1A #13 H1A 5 1 5 0 105.588 -3.248 0.002 -0.002 0.115 N1 C1B #14 C2B 8 1 1 0 113.667 5.377 0.030 0.114 0.282 C2B C1B #14 N1 1 1 8 0 113.667 5.377 0.029 0.053 0.136 N1 C1B #14 H1B 8 1 5 0 110.428 0.131 0.030 0.004 0.358 H1B C1B #14 N1 5 1 8 0 110.428 0.131 0.005 0.000 0.027 N1 C1B #14 H2B 8 1 5 0 110.547 0.250 0.030 0.007 0.358 H2B C1B #14 N1 5 1 8 0 110.547 0.250 0.002 0.000 0.027 C2B C1B #14 H1B 1 1 5 0 109.371 -1.178 0.029 -0.019 0.227 H1B C1B #14 C2B 5 1 1 0 109.371 -1.178 0.005 -0.001 0.070 C2B C1B #14 H2B 1 1 5 0 106.862 -3.687 0.029 -0.061 0.227 H2B C1B #14 C2B 5 1 1 0 106.862 -3.687 0.002 -0.001 0.070 H1B C1B #14 H2B 5 1 5 0 105.598 -3.238 0.005 -0.005 0.115 H2B C1B #14 H1B 5 1 5 0 105.598 -3.238 0.002 -0.002 0.115 C1A C2A #15 C3A 1 1 1 0 113.876 4.268 0.029 0.064 0.206 C3A C2A #15 C1A 1 1 1 0 113.876 4.268 0.018 0.039 0.206 C1A C2A #15 H3A 1 1 5 0 108.015 -2.534 0.029 -0.042 0.227 H3A C2A #15 C1A 5 1 1 0 108.015 -2.534 0.004 -0.002 0.070 C1A C2A #15 H4A 1 1 5 0 110.582 0.033 0.029 0.001 0.227 H4A C2A #15 C1A 5 1 1 0 110.582 0.033 0.002 0.000 0.070 C3A C2A #15 H3A 1 1 5 0 108.952 -1.597 0.018 -0.016 0.227 H3A C2A #15 C3A 5 1 1 0 108.952 -1.597 0.004 -0.001 0.070 C3A C2A #15 H4A 1 1 5 0 108.977 -1.572 0.018 -0.016 0.227 H4A C2A #15 C3A 5 1 1 0 108.977 -1.572 0.002 -0.001 0.070 H3A C2A #15 H4A 5 1 5 0 106.135 -2.701 0.004 -0.004 0.115 H4A C2A #15 H3A 5 1 5 0 106.135 -2.701 0.002 -0.002 0.115 C1B C2B #18 C3B 1 1 1 0 113.875 4.267 0.029 0.064 0.206 C3B C2B #18 C1B 1 1 1 0 113.875 4.267 0.018 0.039 0.206 C1B C2B #18 H3B 1 1 5 0 108.011 -2.538 0.029 -0.042 0.227 H3B C2B #18 C1B 5 1 1 0 108.011 -2.538 0.005 -0.002 0.070 C1B C2B #18 H4B 1 1 5 0 110.587 0.038 0.029 0.001 0.227 H4B C2B #18 C1B 5 1 1 0 110.587 0.038 0.002 0.000 0.070 C3B C2B #18 H3B 1 1 5 0 108.953 -1.596 0.018 -0.016 0.227 H3B C2B #18 C3B 5 1 1 0 108.953 -1.596 0.005 -0.001 0.070 C3B C2B #18 H4B 1 1 5 0 108.976 -1.573 0.018 -0.016 0.227 H4B C2B #18 C3B 5 1 1 0 108.976 -1.573 0.002 -0.001 0.070 H3B C2B #18 H4B 5 1 5 0 106.137 -2.699 0.005 -0.004 0.115 H4B C2B #18 H3B 5 1 5 0 106.137 -2.699 0.002 -0.002 0.115 C2A C3A #21 N2A 1 1 61 0 111.352 2.041 0.018 0.027 0.300 N2A C3A #21 C2A 61 1 1 0 111.352 2.041 0.009 0.014 0.300 C2A C3A #21 H5A 1 1 5 0 111.563 1.014 0.018 0.010 0.227 H5A C3A #21 C2A 5 1 1 0 111.563 1.014 0.001 0.000 0.070 C2A C3A #21 H6A 1 1 5 0 109.431 -1.118 0.018 -0.011 0.227 H6A C3A #21 C2A 5 1 1 0 109.431 -1.118 0.003 -0.001 0.070 N2A C3A #21 H5A 61 1 5 0 108.899 -0.328 0.009 -0.002 0.300 H5A C3A #21 N2A 5 1 61 0 108.899 -0.328 0.001 0.000 0.100 N2A C3A #21 H6A 61 1 5 0 108.145 -1.082 0.009 -0.007 0.300 H6A C3A #21 N2A 5 1 61 0 108.145 -1.082 0.003 -0.001 0.100 H5A C3A #21 H6A 5 1 5 0 107.310 -1.526 0.001 -0.001 0.115 H6A C3A #21 H5A 5 1 5 0 107.310 -1.526 0.003 -0.001 0.115 C2B C3B #24 N2B 1 1 61 0 111.350 2.039 0.018 0.027 0.300 N2B C3B #24 C2B 61 1 1 0 111.350 2.039 0.009 0.014 0.300 C2B C3B #24 H5B 1 1 5 0 111.569 1.020 0.018 0.010 0.227 H5B C3B #24 C2B 5 1 1 0 111.569 1.020 0.001 0.000 0.070 C2B C3B #24 H6B 1 1 5 0 109.433 -1.116 0.018 -0.011 0.227 H6B C3B #24 C2B 5 1 1 0 109.433 -1.116 0.003 -0.001 0.070 N2B C3B #24 H5B 61 1 5 0 108.897 -0.330 0.009 -0.002 0.300 H5B C3B #24 N2B 5 1 61 0 108.897 -0.330 0.001 0.000 0.100 N2B C3B #24 H6B 61 1 5 0 108.139 -1.088 0.009 -0.007 0.300 H6B C3B #24 N2B 5 1 61 0 108.139 -1.088 0.003 -0.001 0.100 H5B C3B #24 H6B 5 1 5 0 107.311 -1.525 0.001 -0.001 0.115 H6B C3B #24 H5B 5 1 5 0 107.311 -1.525 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8518 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C1A C1B #14 1 8 1 1 52.939 0.000 0.000 C1 N1 C1B C1A #13 1 8 1 1 -52.935 0.000 0.000 C1A N1 C1B C1 #3 1 8 1 1 52.940 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #3 C2 #4 C3 8 1 1 1 0 56.803 -1.155 -1.420 -0.092 1.101 N1 C1 #3 C2 #4 H3 8 1 1 5 0 177.960 -0.001 -0.744 -1.235 0.337 N1 C1 #3 C2 #4 H4 8 1 1 5 0 -66.297 -1.548 -0.744 -1.235 0.337 N1 C1A #13 C2A #15 C3A 8 1 1 1 0 56.803 -1.155 -1.420 -0.092 1.101 N1 C1A #13 C2A #15 H3A 8 1 1 5 0 177.963 -0.001 -0.744 -1.235 0.337 N1 C1A #13 C2A #15 H4A 8 1 1 5 0 -66.297 -1.548 -0.744 -1.235 0.337 N1 C1B #14 C2B #18 C3B 8 1 1 1 0 56.808 -1.155 -1.420 -0.092 1.101 N1 C1B #14 C2B #18 H3B 8 1 1 5 0 177.966 -0.001 -0.744 -1.235 0.337 N1 C1B #14 C2B #18 H4B 8 1 1 5 0 -66.293 -1.548 -0.744 -1.235 0.337 N2 C3 #5 C2 #4 C1 61 1 1 1 0 62.630 0.001 0.000 0.000 0.300 N2 C3 #5 C2 #4 H3 61 1 1 5 0 -58.005 0.001 0.000 0.000 0.300 N2 C3 #5 C2 #4 H4 61 1 1 5 0 -173.398 0.009 0.000 0.000 0.300 C1 N1 #1 C1A #13 C2A 1 8 1 1 0 77.140 0.530 -0.439 0.786 0.272 C1 N1 #1 C1A #13 H1A 1 8 1 5 0 -46.216 0.202 0.393 -0.385 0.562 C1 N1 #1 C1A #13 H2A 1 8 1 5 0 -162.693 0.083 0.393 -0.385 0.562 C1 N1 #1 C1B #14 C2B 1 8 1 1 0 -161.092 0.132 -0.439 0.786 0.272 C1 N1 #1 C1B #14 H1B 1 8 1 5 0 75.563 -0.027 0.393 -0.385 0.562 C1 N1 #1 C1B #14 H2B 1 8 1 5 0 -40.927 0.309 0.393 -0.385 0.562 C1 C2 #4 C3 #5 H5 1 1 1 5 0 -59.270 0.017 0.639 -0.630 0.264 C1 C2 #4 C3 #5 H6 1 1 1 5 0 -177.865 0.000 0.639 -0.630 0.264 C2 C1 #3 N1 #1 C1A 1 1 8 1 0 -161.090 0.132 -0.439 0.786 0.272 C2 C1 #3 N1 #1 C1B 1 1 8 1 0 77.136 0.530 -0.439 0.786 0.272 C3 C2 #4 C1 #3 H1 1 1 1 5 0 -179.268 0.000 0.639 -0.630 0.264 C3 C2 #4 C1 #3 H2 1 1 1 5 0 -65.416 -0.063 0.639 -0.630 0.264 H1 C1 #3 N1 #1 C1A 5 1 8 1 0 75.557 -0.027 0.393 -0.385 0.562 H1 C1 #3 N1 #1 C1B 5 1 8 1 0 -46.217 0.202 0.393 -0.385 0.562 H1 C1 #3 C2 #4 H3 5 1 1 5 0 -58.110 -0.781 0.284 -1.386 0.314 H1 C1 #3 C2 #4 H4 5 1 1 5 0 57.632 -0.770 0.284 -1.386 0.314 H2 C1 #3 N1 #1 C1A 5 1 8 1 0 -40.925 0.309 0.393 -0.385 0.562 H2 C1 #3 N1 #1 C1B 5 1 8 1 0 -162.699 0.082 0.393 -0.385 0.562 H2 C1 #3 C2 #4 H3 5 1 1 5 0 55.741 -0.721 0.284 -1.386 0.314 H2 C1 #3 C2 #4 H4 5 1 1 5 0 171.483 -0.013 0.284 -1.386 0.314 H3 C2 #4 C3 #5 H5 5 1 1 5 0 -179.904 0.000 0.284 -1.386 0.314 H3 C2 #4 C3 #5 H6 5 1 1 5 0 61.501 -0.860 0.284 -1.386 0.314 H4 C2 #4 C3 #5 H5 5 1 1 5 0 64.703 -0.926 0.284 -1.386 0.314 H4 C2 #4 C3 #5 H6 5 1 1 5 0 -53.892 -0.671 0.284 -1.386 0.314 C1A N1 #1 C1B #14 C2B 1 8 1 1 0 77.136 0.530 -0.439 0.786 0.272 C1A N1 #1 C1B #14 H1B 1 8 1 5 0 -46.209 0.202 0.393 -0.385 0.562 C1A N1 #1 C1B #14 H2B 1 8 1 5 0 -162.698 0.082 0.393 -0.385 0.562 C1A C2A #15 C3A #21 N2A 1 1 1 61 0 62.632 0.001 0.000 0.000 0.300 C1A C2A #15 C3A #21 H5A 1 1 1 5 0 -59.267 0.017 0.639 -0.630 0.264 C1A C2A #15 C3A #21 H6A 1 1 1 5 0 -177.864 0.000 0.639 -0.630 0.264 C1B N1 #1 C1A #13 C2A 1 8 1 1 0 -161.092 0.132 -0.439 0.786 0.272 C1B N1 #1 C1A #13 H1A 1 8 1 5 0 75.552 -0.027 0.393 -0.385 0.562 C1B N1 #1 C1A #13 H2A 1 8 1 5 0 -40.925 0.309 0.393 -0.385 0.562 C1B C2B #18 C3B #24 N2B 1 1 1 61 0 62.632 0.001 0.000 0.000 0.300 C1B C2B #18 C3B #24 H5B 1 1 1 5 0 -59.268 0.017 0.639 -0.630 0.264 C1B C2B #18 C3B #24 H6B 1 1 1 5 0 -177.872 0.000 0.639 -0.630 0.264 H1A C1A #13 C2A #15 C3A 5 1 1 1 0 -179.265 0.000 0.639 -0.630 0.264 H1A C1A #13 C2A #15 H3A 5 1 1 5 0 -58.105 -0.781 0.284 -1.386 0.314 H1A C1A #13 C2A #15 H4A 5 1 1 5 0 57.635 -0.770 0.284 -1.386 0.314 H2A C1A #13 C2A #15 C3A 5 1 1 1 0 -65.423 -0.063 0.639 -0.630 0.264 H2A C1A #13 C2A #15 H3A 5 1 1 5 0 55.737 -0.721 0.284 -1.386 0.314 H2A C1A #13 C2A #15 H4A 5 1 1 5 0 171.477 -0.014 0.284 -1.386 0.314 H1B C1B #14 C2B #18 C3B 5 1 1 1 0 -179.272 0.000 0.639 -0.630 0.264 H1B C1B #14 C2B #18 H3B 5 1 1 5 0 -58.114 -0.781 0.284 -1.386 0.314 H1B C1B #14 C2B #18 H4B 5 1 1 5 0 57.627 -0.769 0.284 -1.386 0.314 H2B C1B #14 C2B #18 C3B 5 1 1 1 0 -65.419 -0.063 0.639 -0.630 0.264 H2B C1B #14 C2B #18 H3B 5 1 1 5 0 55.739 -0.721 0.284 -1.386 0.314 H2B C1B #14 C2B #18 H4B 5 1 1 5 0 171.480 -0.013 0.284 -1.386 0.314 H3A C2A #15 C3A #21 N2A 5 1 1 61 0 -58.004 0.001 0.000 0.000 0.300 H3A C2A #15 C3A #21 H5A 5 1 1 5 0 -179.904 0.000 0.284 -1.386 0.314 H3A C2A #15 C3A #21 H6A 5 1 1 5 0 61.499 -0.860 0.284 -1.386 0.314 H4A C2A #15 C3A #21 N2A 5 1 1 61 0 -173.397 0.009 0.000 0.000 0.300 H4A C2A #15 C3A #21 H5A 5 1 1 5 0 64.704 -0.926 0.284 -1.386 0.314 H4A C2A #15 C3A #21 H6A 5 1 1 5 0 -53.894 -0.671 0.284 -1.386 0.314 H3B C2B #18 C3B #24 N2B 5 1 1 61 0 -57.999 0.001 0.000 0.000 0.300 H3B C2B #18 C3B #24 H5B 5 1 1 5 0 -179.899 0.000 0.284 -1.386 0.314 H3B C2B #18 C3B #24 H6B 5 1 1 5 0 61.497 -0.860 0.284 -1.386 0.314 H4B C2B #18 C3B #24 N2B 5 1 1 61 0 -173.393 0.009 0.000 0.000 0.300 H4B C2B #18 C3B #24 H5B 5 1 1 5 0 64.707 -0.926 0.284 -1.386 0.314 H4B C2B #18 C3B #24 H6B 5 1 1 5 0 -53.897 -0.671 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -18.7599 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -20.240 17.313 54.269 -36.956 -18.793 -18.760 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #2 N1 #1 3.611 -0.052 0.167 -0.219 -7.664 3.872 0.069 C1 #3 N2 #2 3.026 0.476 1.093 -0.617 2.280 3.819 0.068 C3 #5 N1 #1 3.045 0.842 1.640 -0.797 -17.319 3.984 0.070 C4 #6 N1 #1 4.381 -0.064 0.051 -0.116 22.458 4.298 0.066 C4 #6 C1 #3 3.789 0.002 0.271 -0.269 -8.640 4.266 0.062 C4 #6 C2 #4 3.470 0.274 0.750 -0.476 0.000 4.266 0.062 H1 #7 C3 #5 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 H2 #8 N2 #2 2.719 0.205 0.489 -0.284 0.000 3.409 0.033 H2 #8 C3 #5 2.818 0.237 0.512 -0.275 0.000 3.599 0.028 H2 #8 C4 #6 3.171 0.166 0.364 -0.198 0.000 4.035 0.021 H3 #9 N1 #1 3.444 -0.022 0.061 -0.083 0.000 3.667 0.028 H3 #9 N2 #2 2.677 0.264 0.578 -0.314 0.000 3.409 0.033 H3 #9 C4 #6 3.515 0.012 0.114 -0.102 0.000 4.035 0.021 H3 #9 H1 #7 2.458 0.067 0.214 -0.148 0.000 2.970 0.022 H3 #9 H2 #8 2.402 0.106 0.277 -0.171 0.000 2.970 0.022 H4 #10 N1 #1 2.847 0.266 0.552 -0.286 0.000 3.667 0.028 H4 #10 N2 #2 3.373 -0.033 0.038 -0.070 0.000 3.409 0.033 H4 #10 H1 #7 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H4 #10 H2 #8 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022 H5 #11 N1 #1 2.742 0.449 0.814 -0.364 0.000 3.667 0.028 H5 #11 C1 #3 2.837 0.213 0.475 -0.262 0.000 3.599 0.028 H5 #11 C4 #6 3.132 0.200 0.415 -0.215 0.000 4.035 0.021 H5 #11 H3 #9 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022 H5 #11 H4 #10 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H6 #12 C1 #3 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 H6 #12 C4 #6 3.124 0.208 0.427 -0.218 0.000 4.035 0.021 H6 #12 H3 #9 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H6 #12 H4 #10 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 C1A #13 C2 #4 3.798 -0.064 0.107 -0.172 0.000 3.938 0.068 C1A #13 C3 #5 4.253 -0.057 0.025 -0.082 5.536 3.938 0.068 C1A #13 C4 #6 4.903 -0.040 0.010 -0.050 -6.697 4.266 0.062 C1A #13 H1 #7 2.814 0.242 0.519 -0.277 0.000 3.599 0.028 C1A #13 H2 #8 2.544 0.890 1.417 -0.527 0.000 3.599 0.028 C1B #14 C2 #4 3.138 0.430 1.022 -0.592 0.000 3.938 0.068 C1B #14 C3 #5 3.860 -0.067 0.087 -0.155 6.093 3.938 0.068 C1B #14 H1 #7 2.579 0.764 1.248 -0.484 0.000 3.599 0.028 C1B #14 H2 #8 3.369 -0.022 0.065 -0.086 0.000 3.599 0.028 C1B #14 H4 #10 2.912 0.136 0.359 -0.222 0.000 3.599 0.028 C1B #14 H5 #11 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 C2A #15 N2 #2 4.106 -0.058 0.027 -0.085 0.000 3.819 0.068 C2A #15 C1 #3 3.138 0.430 1.022 -0.592 0.000 3.938 0.068 C2A #15 C2 #4 4.342 -0.052 0.019 -0.071 0.000 3.938 0.068 C2A #15 C3 #5 4.404 -0.049 0.016 -0.065 0.000 3.938 0.068 C2A #15 C4 #6 4.226 -0.062 0.070 -0.132 0.000 4.266 0.062 C2A #15 H1 #7 3.767 -0.026 0.016 -0.042 0.000 3.599 0.028 C2A #15 H2 #8 2.730 0.376 0.712 -0.336 0.000 3.599 0.028 C2A #15 C1B #14 3.798 -0.064 0.107 -0.172 0.000 3.938 0.068 H1A #16 C1 #3 2.579 0.764 1.247 -0.484 0.000 3.599 0.028 H1A #16 H1 #7 2.543 0.026 0.145 -0.118 0.000 2.970 0.022 H1A #16 H2 #8 2.622 0.004 0.101 -0.097 0.000 2.970 0.022 H1A #16 C1B #14 2.814 0.242 0.519 -0.277 0.000 3.599 0.028 H2A #17 C1 #3 3.369 -0.022 0.065 -0.086 0.000 3.599 0.028 H2A #17 C1B #14 2.545 0.890 1.417 -0.527 0.000 3.599 0.028 C2B #18 C1 #3 3.798 -0.064 0.107 -0.172 0.000 3.938 0.068 C2B #18 C2 #4 4.341 -0.052 0.019 -0.071 0.000 3.938 0.068 C2B #18 C1A #13 3.138 0.430 1.022 -0.592 0.000 3.938 0.068 C2B #18 C2A #15 4.341 -0.052 0.019 -0.071 0.000 3.938 0.068 C2B #18 H1A #16 3.767 -0.026 0.016 -0.042 0.000 3.599 0.028 C2B #18 H2A #17 2.730 0.376 0.712 -0.336 0.000 3.599 0.028 H1B #19 C1 #3 2.814 0.242 0.519 -0.277 0.000 3.599 0.028 H1B #19 C2 #4 3.767 -0.026 0.016 -0.042 0.000 3.599 0.028 H1B #19 H1 #7 2.543 0.026 0.145 -0.118 0.000 2.970 0.022 H1B #19 C1A #13 2.579 0.764 1.247 -0.484 0.000 3.599 0.028 H1B #19 H1A #16 2.543 0.026 0.145 -0.118 0.000 2.970 0.022 H1B #19 H2A #17 2.622 0.004 0.101 -0.097 0.000 2.970 0.022 H2B #20 C1 #3 2.545 0.890 1.417 -0.527 0.000 3.599 0.028 H2B #20 C2 #4 2.730 0.376 0.712 -0.336 0.000 3.599 0.028 H2B #20 C3 #5 3.569 -0.028 0.031 -0.059 0.000 3.599 0.028 H2B #20 H1 #7 2.622 0.004 0.101 -0.097 0.000 2.970 0.022 H2B #20 H4 #10 2.158 0.500 0.840 -0.340 0.000 2.970 0.022 H2B #20 C1A #13 3.369 -0.022 0.065 -0.086 0.000 3.599 0.028 C3A #21 N1 #1 3.045 0.843 1.640 -0.797 -17.320 3.984 0.070 C3A #21 N2 #2 3.892 -0.067 0.053 -0.120 2.334 3.819 0.068 C3A #21 C1 #3 3.860 -0.067 0.087 -0.154 6.093 3.938 0.068 C3A #21 C3 #5 4.235 -0.058 0.026 -0.084 5.471 3.938 0.068 C3A #21 C4 #6 3.989 -0.048 0.145 -0.193 -8.082 4.266 0.062 C3A #21 H2 #8 3.569 -0.028 0.031 -0.059 0.000 3.599 0.028 C3A #21 H5 #11 3.709 -0.027 0.019 -0.046 0.000 3.599 0.028 C3A #21 C1B #14 4.253 -0.057 0.025 -0.082 5.536 3.938 0.068 C3A #21 H1A #16 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 C3A #21 H2A #17 2.818 0.237 0.512 -0.275 0.000 3.599 0.028 C3A #21 C2B #18 4.404 -0.049 0.016 -0.065 0.000 3.938 0.068 H3A #22 N1 #1 3.444 -0.022 0.061 -0.083 0.000 3.667 0.028 H3A #22 H1A #16 2.458 0.067 0.214 -0.148 0.000 2.970 0.022 H3A #22 H2A #17 2.402 0.106 0.277 -0.171 0.000 2.970 0.022 H4A #23 N1 #1 2.847 0.267 0.553 -0.286 0.000 3.667 0.028 H4A #23 N2 #2 3.586 -0.030 0.017 -0.047 0.000 3.409 0.033 H4A #23 C1 #3 2.912 0.136 0.359 -0.222 0.000 3.599 0.028 H4A #23 C4 #6 3.531 0.009 0.108 -0.099 0.000 4.035 0.021 H4A #23 H2 #8 2.158 0.500 0.840 -0.340 0.000 2.970 0.022 H4A #23 H1A #16 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H4A #23 H2A #17 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022 C3B #24 N1 #1 3.045 0.843 1.640 -0.797 -17.320 3.984 0.070 C3B #24 C1 #3 4.253 -0.057 0.025 -0.082 5.536 3.938 0.068 C3B #24 C2 #4 4.404 -0.049 0.016 -0.065 0.000 3.938 0.068 C3B #24 C3 #5 4.235 -0.058 0.026 -0.084 5.471 3.938 0.068 C3B #24 H5 #11 3.284 -0.014 0.088 -0.102 0.000 3.599 0.028 C3B #24 C1A #13 3.860 -0.067 0.087 -0.155 6.093 3.938 0.068 C3B #24 H2A #17 3.569 -0.028 0.031 -0.059 0.000 3.599 0.028 C3B #24 H1B #19 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 C3B #24 H2B #20 2.818 0.237 0.512 -0.275 0.000 3.599 0.028 C3B #24 C3A #21 4.235 -0.058 0.026 -0.084 5.472 3.938 0.068 H3B #25 N1 #1 3.444 -0.022 0.061 -0.083 0.000 3.667 0.028 H3B #25 H1B #19 2.458 0.067 0.214 -0.148 0.000 2.970 0.022 H3B #25 H2B #20 2.402 0.106 0.277 -0.171 0.000 2.970 0.022 H4B #26 N1 #1 2.847 0.266 0.553 -0.286 0.000 3.667 0.028 H4B #26 C1A #13 2.912 0.136 0.359 -0.222 0.000 3.599 0.028 H4B #26 H2A #17 2.158 0.500 0.840 -0.340 0.000 2.970 0.022 H4B #26 H1B #19 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H4B #26 H2B #20 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022 N2A #27 N1 #1 3.611 -0.052 0.167 -0.219 -7.664 3.872 0.069 N2A #27 C1A #13 3.026 0.476 1.093 -0.617 2.280 3.819 0.068 N2A #27 H2A #17 2.720 0.205 0.489 -0.284 0.000 3.409 0.033 N2A #27 C2B #18 4.106 -0.058 0.027 -0.085 0.000 3.819 0.068 N2A #27 H3A #22 2.677 0.264 0.578 -0.314 0.000 3.409 0.033 N2A #27 H4A #23 3.373 -0.033 0.038 -0.070 0.000 3.409 0.033 N2A #27 C3B #24 3.892 -0.067 0.053 -0.120 2.334 3.819 0.068 N2A #27 H4B #26 3.586 -0.030 0.017 -0.047 0.000 3.409 0.033 H5A #28 N1 #1 2.742 0.450 0.814 -0.364 0.000 3.667 0.028 H5A #28 N2 #2 3.051 -0.005 0.131 -0.135 0.000 3.409 0.033 H5A #28 C1 #3 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H5A #28 C3 #5 3.284 -0.014 0.088 -0.102 0.000 3.599 0.028 H5A #28 C4 #6 3.336 0.066 0.209 -0.143 0.000 4.035 0.021 H5A #28 H5 #11 2.684 -0.007 0.076 -0.083 0.000 2.970 0.022 H5A #28 C1A #13 2.837 0.213 0.475 -0.263 0.000 3.599 0.028 H5A #28 H3A #22 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022 H5A #28 H4A #23 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H5A #28 C3B #24 3.709 -0.027 0.019 -0.046 0.000 3.599 0.028 H6A #29 C4 #6 3.921 -0.020 0.030 -0.050 0.000 4.035 0.021 H6A #29 C1A #13 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 H6A #29 H3A #22 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H6A #29 H4A #23 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 N2B #30 N1 #1 3.611 -0.052 0.167 -0.219 -7.663 3.872 0.069 N2B #30 C2 #4 4.106 -0.058 0.027 -0.085 0.000 3.819 0.068 N2B #30 C3 #5 3.892 -0.067 0.053 -0.120 2.334 3.819 0.068 N2B #30 H4 #10 3.586 -0.030 0.017 -0.047 0.000 3.409 0.033 N2B #30 H5 #11 3.051 -0.005 0.131 -0.135 0.000 3.409 0.033 N2B #30 C1B #14 3.026 0.476 1.093 -0.617 2.280 3.819 0.068 N2B #30 H2B #20 2.719 0.205 0.489 -0.284 0.000 3.409 0.033 N2B #30 H3B #25 2.677 0.264 0.578 -0.314 0.000 3.409 0.033 N2B #30 H4B #26 3.373 -0.033 0.038 -0.070 0.000 3.409 0.033 H5B #31 N1 #1 2.742 0.450 0.814 -0.364 0.000 3.667 0.028 H5B #31 C3 #5 3.709 -0.027 0.019 -0.046 0.000 3.599 0.028 H5B #31 H5 #11 2.684 -0.007 0.076 -0.083 0.000 2.970 0.022 H5B #31 C1A #13 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H5B #31 C1B #14 2.837 0.213 0.475 -0.262 0.000 3.599 0.028 H5B #31 C3A #21 3.284 -0.014 0.088 -0.102 0.000 3.599 0.028 H5B #31 H3B #25 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022 H5B #31 H4B #26 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H5B #31 N2A #27 3.051 -0.005 0.131 -0.135 0.000 3.409 0.033 H5B #31 H5A #28 2.684 -0.007 0.076 -0.083 0.000 2.970 0.022 H6B #32 C1B #14 3.501 -0.027 0.040 -0.067 0.000 3.599 0.028 H6B #32 H3B #25 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H6B #32 H4B #26 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 C4A #33 N1 #1 4.381 -0.064 0.051 -0.116 22.458 4.298 0.066 C4A #33 C1A #13 3.789 0.002 0.271 -0.269 -8.640 4.266 0.062 C4A #33 C1B #14 4.904 -0.040 0.010 -0.050 -6.697 4.266 0.062 C4A #33 C2A #15 3.470 0.274 0.750 -0.476 0.000 4.266 0.062 C4A #33 H2A #17 3.171 0.166 0.364 -0.198 0.000 4.035 0.021 C4A #33 C2B #18 4.226 -0.062 0.070 -0.133 0.000 4.266 0.062 C4A #33 H3A #22 3.515 0.012 0.114 -0.102 0.000 4.035 0.021 C4A #33 C3B #24 3.989 -0.048 0.145 -0.193 -8.083 4.266 0.062 C4A #33 H4B #26 3.531 0.009 0.108 -0.099 0.000 4.035 0.021 C4A #33 H5A #28 3.132 0.200 0.415 -0.215 0.000 4.035 0.021 C4A #33 H6A #29 3.124 0.208 0.427 -0.218 0.000 4.035 0.021 C4A #33 H5B #31 3.336 0.066 0.209 -0.143 0.000 4.035 0.021 C4A #33 H6B #32 3.921 -0.020 0.030 -0.050 0.000 4.035 0.021 C4B #34 N1 #1 4.382 -0.064 0.051 -0.116 22.458 4.298 0.066 C4B #34 C1 #3 4.904 -0.040 0.010 -0.050 -6.697 4.266 0.062 C4B #34 C2 #4 4.226 -0.062 0.070 -0.132 0.000 4.266 0.062 C4B #34 C3 #5 3.989 -0.048 0.145 -0.193 -8.082 4.266 0.062 C4B #34 H4 #10 3.531 0.009 0.108 -0.099 0.000 4.035 0.021 C4B #34 H5 #11 3.336 0.066 0.209 -0.143 0.000 4.035 0.021 C4B #34 H6 #12 3.921 -0.020 0.030 -0.050 0.000 4.035 0.021 C4B #34 C1B #14 3.789 0.002 0.271 -0.269 -8.640 4.266 0.062 C4B #34 C2B #18 3.470 0.274 0.750 -0.476 0.000 4.266 0.062 C4B #34 H2B #20 3.171 0.166 0.364 -0.198 0.000 4.035 0.021 C4B #34 H3B #25 3.515 0.012 0.114 -0.102 0.000 4.035 0.021 C4B #34 H5B #31 3.132 0.200 0.415 -0.215 0.000 4.035 0.021 C4B #34 H6B #32 3.124 0.208 0.427 -0.218 0.000 4.035 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-ETHOXY-BENZO(J)-4,5-DIAZATETRACYCLO(6.4.1.0.0-9,12-)TRIDE 981051418 New Structure Name/Conformational Index: KINWEJ RING 1 HAS 5 SUBRINGS SUBRING 3 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 2 has 6 PI electrons SUBRING 4 has 0 PI electrons PI PAIR ON SP2-N 14 SUBRING 5 has 4 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR4R C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CR4R C10 #10 CR C11 #11 CR C12 #12 C=ON O1 #13 O=CN N1 #14 NC=O N2 #15 N=C C13 #16 C=N C14 #17 CR C15 #18 CR O2 #19 OC=N C16 #20 CR C17 #21 CR H1 #22 HC H2 #23 HC H3 #24 HC H4 #25 HC H5 #26 HC H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HNCO H11 #32 HC H12 #33 HC H13 #34 HC H14 #35 HC H15 #36 HC H16 #37 HC H17 #38 HC H18 #39 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 20 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 20 C10 #10 1 C11 #11 1 C12 #12 3 O1 #13 7 N1 #14 10 N2 #15 9 C13 #16 3 C14 #17 1 C15 #18 1 O2 #19 6 C16 #20 1 C17 #21 1 H1 #22 5 H2 #23 5 H3 #24 5 H4 #25 5 H5 #26 5 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 28 H11 #32 5 H12 #33 5 H13 #34 5 H14 #35 5 H15 #36 5 H16 #37 5 H17 #38 5 H18 #39 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 O1 #13 0.000 N1 #14 0.000 N2 #15 0.000 C13 #16 0.000 C14 #17 0.000 C15 #18 0.000 O2 #19 0.000 C16 #20 0.000 C17 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 H15 #36 0.000 H16 #37 0.000 H17 #38 0.000 H18 #39 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.000 C2 #2 0.108 C3 #3 -0.108 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.108 C9 #9 0.108 C10 #10 0.000 C11 #11 0.061 C12 #12 0.569 O1 #13 -0.570 N1 #14 -0.368 N2 #15 -0.512 C13 #16 0.539 C14 #17 0.061 C15 #18 0.000 O2 #19 -0.430 C16 #20 0.280 C17 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.150 H4 #25 0.150 H5 #26 0.150 H6 #27 0.150 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.370 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 H15 #36 0.000 H16 #37 0.000 H17 #38 0.000 H18 #39 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 78.78395 Bond Stretching 4.38777 Angle Bending 46.69247 Out-of-Plane Bending -0.04063 Stretch-Bend -1.41112 Bond Torsion Rotatable Bonds -1.89601 Ring Bonds 5.82576 Total Torsion 3.92976 Nonbonded vdW Repulsion 84.82403 vdW Attraction -52.44409 Net vdW 32.37995 Electrostatic -7.15425 RMS gradient = 3.08E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 20 0 1.540 1.504 0.036 0.407 4.650 C1 #1 C14 #17 1 1 0 1.543 1.508 0.035 0.346 4.258 C1 #1 C15 #18 1 1 0 1.544 1.508 0.036 0.373 4.258 C1 #1 H1 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #2 C3 #3 20 37 0 1.496 1.516 -0.020 0.117 3.740 C2 #2 C9 #9 20 20 0 1.572 1.526 0.046 0.516 3.663 C2 #2 H2 #23 20 5 0 1.098 1.093 0.005 0.010 4.852 C3 #3 C4 #4 37 37 0 1.375 1.374 0.001 0.000 5.573 C3 #3 C8 #8 37 37 0 1.378 1.374 0.004 0.005 5.573 C4 #4 C5 #5 37 37 0 1.397 1.374 0.023 0.204 5.573 C4 #4 H3 #24 37 5 0 1.084 1.084 0.000 0.000 5.306 C5 #5 C6 #6 37 37 0 1.408 1.374 0.034 0.445 5.573 C5 #5 H4 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #6 C7 #7 37 37 0 1.397 1.374 0.023 0.200 5.573 C6 #6 H5 #26 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #7 C8 #8 37 37 0 1.375 1.374 0.001 0.001 5.573 C7 #7 H6 #27 37 5 0 1.085 1.084 0.001 0.000 5.306 C8 #8 C9 #9 37 20 0 1.497 1.516 -0.019 0.098 3.740 C9 #9 C10 #10 20 1 0 1.542 1.504 0.038 0.454 4.650 C9 #9 H7 #28 20 5 0 1.098 1.093 0.005 0.010 4.852 C10 #10 C11 #11 1 1 0 1.543 1.508 0.035 0.346 4.258 C10 #10 C15 #18 1 1 0 1.543 1.508 0.035 0.356 4.258 C10 #10 H8 #29 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #11 C12 #12 1 3 0 1.504 1.492 0.012 0.045 4.190 C11 #11 C14 #17 1 1 0 1.526 1.508 0.018 0.092 4.258 C11 #11 H9 #30 1 5 0 1.101 1.093 0.008 0.022 4.766 C12 #12 O1 #13 3 7 0 1.230 1.222 0.008 0.065 12.950 C12 #12 N1 #14 3 10 0 1.371 1.369 0.002 0.002 5.829 N1 #14 N2 #15 10 9 0 1.364 1.347 0.017 0.088 4.480 N1 #14 H10 #31 10 28 0 1.015 1.015 0.000 0.000 6.663 N2 #15 C13 #16 9 3 0 1.293 1.290 0.003 0.008 10.077 C13 #16 C14 #17 3 1 0 1.495 1.492 0.003 0.002 4.190 C13 #16 O2 #19 3 6 0 1.358 1.355 0.003 0.004 5.801 C14 #17 H11 #32 1 5 0 1.101 1.093 0.008 0.023 4.766 C15 #18 H12 #33 1 5 0 1.096 1.093 0.003 0.003 4.766 C15 #18 H13 #34 1 5 0 1.095 1.093 0.002 0.002 4.766 O2 #19 C16 #20 6 1 0 1.436 1.418 0.018 0.112 5.047 C16 #20 C17 #21 1 1 0 1.516 1.508 0.008 0.020 4.258 C16 #20 H14 #35 1 5 0 1.095 1.093 0.002 0.002 4.766 C16 #20 H15 #36 1 5 0 1.095 1.093 0.002 0.002 4.766 C17 #21 H16 #37 1 5 0 1.094 1.093 0.001 0.000 4.766 C17 #21 H17 #38 1 5 0 1.095 1.093 0.002 0.001 4.766 C17 #21 H18 #39 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 4.3878 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C14 20 1 1 0 115.691 108.659 7.032 1.052 1.021 C2 C1 #1 C15 20 1 1 0 99.635 108.659 -9.024 1.938 1.021 C2 C1 #1 H1 20 1 5 0 112.682 111.000 1.682 0.043 0.706 C14 C1 #1 C15 1 1 1 0 99.733 109.608 -9.875 1.944 0.851 C14 C1 #1 H1 1 1 5 0 113.416 110.549 2.867 0.112 0.636 C15 C1 #1 H1 1 1 5 0 114.212 110.549 3.663 0.182 0.636 C1 C2 #2 C3 1 20 37 0 123.113 112.650 10.463 2.107 0.947 C1 C2 #2 C9 1 20 20 0 102.556 113.313 -10.757 1.369 0.502 C1 C2 #2 H2 1 20 5 0 111.829 114.057 -2.228 0.046 0.417 C3 C2 #2 C9 37 20 20 4 86.376 86.810 -0.434 0.006 1.346 C3 C2 #2 H2 37 20 5 0 115.405 115.670 -0.265 0.001 0.552 C9 C2 #2 H2 20 20 5 0 113.296 113.940 -0.644 0.005 0.564 C2 C3 #3 C4 20 37 37 0 144.235 129.614 14.621 3.131 0.744 C2 C3 #3 C8 20 37 37 4 93.679 93.425 0.254 0.002 1.217 C4 C3 #3 C8 37 37 37 0 122.016 119.977 2.039 0.060 0.669 C3 C4 #4 C5 37 37 37 0 117.253 119.977 -2.724 0.111 0.669 C3 C4 #4 H3 37 37 5 0 121.443 120.571 0.872 0.009 0.563 C5 C4 #4 H3 37 37 5 0 121.304 120.571 0.733 0.007 0.563 C4 C5 #5 C6 37 37 37 0 120.729 119.977 0.752 0.008 0.669 C4 C5 #5 H4 37 37 5 0 119.779 120.571 -0.792 0.008 0.563 C6 C5 #5 H4 37 37 5 0 119.491 120.571 -1.080 0.015 0.563 C5 C6 #6 C7 37 37 37 0 120.702 119.977 0.725 0.008 0.669 C5 C6 #6 H5 37 37 5 0 119.604 120.571 -0.967 0.012 0.563 C7 C6 #6 H5 37 37 5 0 119.693 120.571 -0.878 0.010 0.563 C6 C7 #7 C8 37 37 37 0 117.263 119.977 -2.714 0.110 0.669 C6 C7 #7 H6 37 37 5 0 121.413 120.571 0.842 0.009 0.563 C8 C7 #7 H6 37 37 5 0 121.323 120.571 0.752 0.007 0.563 C3 C8 #8 C7 37 37 37 0 122.021 119.977 2.044 0.060 0.669 C3 C8 #8 C9 37 37 20 4 93.782 93.425 0.357 0.003 1.217 C7 C8 #8 C9 37 37 20 0 144.135 129.614 14.521 3.091 0.744 C2 C9 #9 C8 20 20 37 4 86.162 86.810 -0.648 0.012 1.346 C2 C9 #9 C10 20 20 1 0 102.566 113.313 -10.747 1.366 0.502 C2 C9 #9 H7 20 20 5 0 113.307 113.940 -0.633 0.005 0.564 C8 C9 #9 C10 37 20 1 0 123.280 112.650 10.630 2.172 0.947 C8 C9 #9 H7 37 20 5 0 115.404 115.670 -0.266 0.001 0.552 C10 C9 #9 H7 1 20 5 0 111.794 114.057 -2.263 0.048 0.417 C9 C10 #10 C11 20 1 1 0 115.141 108.659 6.482 0.898 1.021 C9 C10 #10 C15 20 1 1 0 99.737 108.659 -8.922 1.893 1.021 C9 C10 #10 H8 20 1 5 0 112.724 111.000 1.724 0.045 0.706 C11 C10 #10 C15 1 1 1 0 99.950 109.608 -9.658 1.857 0.851 C11 C10 #10 H8 1 1 5 0 113.481 110.549 2.932 0.117 0.636 C15 C10 #10 H8 1 1 5 0 114.379 110.549 3.830 0.199 0.636 C10 C11 #11 C12 1 1 3 0 116.808 107.517 9.291 1.375 0.777 C10 C11 #11 C14 1 1 1 0 103.406 109.608 -6.202 0.749 0.851 C10 C11 #11 H9 1 1 5 0 107.698 110.549 -2.851 0.116 0.636 C12 C11 #11 C14 3 1 1 0 116.533 107.517 9.016 1.297 0.777 C12 C11 #11 H9 3 1 5 0 104.485 108.385 -3.900 0.223 0.650 C14 C11 #11 H9 1 1 5 0 107.392 110.549 -3.157 0.142 0.636 C11 C12 #12 O1 1 3 7 0 121.836 124.410 -2.574 0.139 0.938 C11 C12 #12 N1 1 3 10 0 116.630 112.735 3.895 0.318 0.984 O1 C12 #12 N1 7 3 10 0 121.403 127.152 -5.749 0.683 0.907 C12 N1 #14 N2 3 10 9 0 126.800 116.443 10.357 2.561 1.174 C12 N1 #14 H10 3 10 28 0 115.832 120.277 -4.445 0.257 0.575 N2 N1 #14 H10 9 10 28 0 115.380 114.501 0.879 0.013 0.751 N1 N2 #15 C13 10 9 3 0 118.488 109.548 8.940 2.242 1.365 N2 C13 #16 C14 9 3 1 0 125.636 119.788 5.848 0.703 0.978 N2 C13 #16 O2 9 3 6 0 122.828 119.478 3.350 0.306 1.275 C14 C13 #16 O2 1 3 6 0 111.445 109.716 1.729 0.068 1.043 C1 C14 #17 C11 1 1 1 0 103.469 109.608 -6.139 0.733 0.851 C1 C14 #17 C13 1 1 3 0 118.992 107.517 11.475 2.063 0.777 C1 C14 #17 H11 1 1 5 0 107.468 110.549 -3.081 0.135 0.636 C11 C14 #17 C13 1 1 3 0 114.030 107.517 6.513 0.690 0.777 C11 C14 #17 H11 1 1 5 0 107.532 110.549 -3.017 0.130 0.636 C13 C14 #17 H11 3 1 5 0 104.801 108.385 -3.584 0.188 0.650 C1 C15 #18 C10 1 1 1 0 93.170 109.608 -16.438 5.620 0.851 C1 C15 #18 H12 1 1 5 0 113.080 110.549 2.531 0.088 0.636 C1 C15 #18 H13 1 1 5 0 113.620 110.549 3.071 0.129 0.636 C10 C15 #18 H12 1 1 5 0 113.071 110.549 2.522 0.087 0.636 C10 C15 #18 H13 1 1 5 0 113.605 110.549 3.056 0.127 0.636 H12 C15 #18 H13 5 1 5 0 109.582 108.836 0.746 0.006 0.516 C13 O2 #19 C16 3 6 1 0 116.293 108.055 8.238 1.294 0.923 O2 C16 #20 C17 6 1 1 0 108.005 108.133 -0.128 0.000 0.992 O2 C16 #20 H14 6 1 5 0 109.461 108.577 0.884 0.013 0.781 O2 C16 #20 H15 6 1 5 0 110.139 108.577 1.562 0.041 0.781 C17 C16 #20 H14 1 1 5 0 109.778 110.549 -0.771 0.008 0.636 C17 C16 #20 H15 1 1 5 0 109.586 110.549 -0.963 0.013 0.636 H14 C16 #20 H15 5 1 5 0 109.845 108.836 1.009 0.011 0.516 C16 C17 #21 H16 1 1 5 0 110.904 110.549 0.355 0.002 0.636 C16 C17 #21 H17 1 1 5 0 110.634 110.549 0.085 0.000 0.636 C16 C17 #21 H18 1 1 5 0 110.567 110.549 0.018 0.000 0.636 H16 C17 #21 H17 5 1 5 0 108.861 108.836 0.025 0.000 0.516 H16 C17 #21 H18 5 1 5 0 108.856 108.836 0.020 0.000 0.516 H17 C17 #21 H18 5 1 5 0 106.910 108.836 -1.926 0.043 0.516 TOTAL ANGLE STRAIN ENERGY = 46.6925 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C14 20 1 1 0 115.691 7.032 0.036 0.192 0.300 C14 C1 #1 C2 1 1 20 0 115.691 7.032 0.035 0.184 0.300 C2 C1 #1 C15 20 1 1 0 99.635 -9.024 0.036 -0.246 0.300 C15 C1 #1 C2 1 1 20 0 99.635 -9.024 0.036 -0.246 0.300 C2 C1 #1 H1 20 1 5 0 112.682 1.682 0.036 0.050 0.327 H1 C1 #1 C2 5 1 20 0 112.682 1.682 0.000 0.000 0.069 C14 C1 #1 C15 1 1 1 0 99.733 -9.875 0.035 -0.178 0.206 C15 C1 #1 C14 1 1 1 0 99.733 -9.875 0.036 -0.185 0.206 C14 C1 #1 H1 1 1 5 0 113.416 2.867 0.035 0.057 0.227 H1 C1 #1 C14 5 1 1 0 113.416 2.867 0.000 0.000 0.070 C15 C1 #1 H1 1 1 5 0 114.212 3.663 0.036 0.076 0.227 H1 C1 #1 C15 5 1 1 0 114.212 3.663 0.000 0.000 0.070 C1 C2 #2 C3 1 20 37 0 123.113 10.463 0.036 0.285 0.300 C3 C2 #2 C1 37 20 1 0 123.113 10.463 -0.020 -0.161 0.300 C1 C2 #2 C9 1 20 20 0 102.556 -10.757 0.036 -0.175 0.179 C9 C2 #2 C1 20 20 1 0 102.556 -10.757 0.046 -0.005 0.004 C1 C2 #2 H2 1 20 5 0 111.829 -2.228 0.036 -0.059 0.290 H2 C2 #2 C1 5 20 1 0 111.829 -2.228 0.005 -0.003 0.098 C3 C2 #2 C9 37 20 20 4 86.376 -0.434 -0.020 0.007 0.300 C9 C2 #2 C3 20 20 37 4 86.376 -0.434 0.046 -0.015 0.300 C3 C2 #2 H2 37 20 5 0 115.405 -0.265 -0.020 0.004 0.300 H2 C2 #2 C3 5 20 37 0 115.405 -0.265 0.005 0.000 0.100 C9 C2 #2 H2 20 20 5 0 113.296 -0.644 0.046 -0.006 0.079 H2 C2 #2 C9 5 20 20 0 113.296 -0.644 0.005 -0.001 0.101 C2 C3 #3 C4 20 37 37 0 144.235 14.621 -0.020 -0.225 0.300 C4 C3 #3 C2 37 37 20 0 144.235 14.621 0.001 0.008 0.300 C2 C3 #3 C8 20 37 37 4 93.679 0.254 -0.020 -0.004 0.300 C8 C3 #3 C2 37 37 20 4 93.679 0.254 0.004 0.001 0.300 C4 C3 #3 C8 37 37 37 0 122.016 2.039 0.001 -0.002 -0.411 C8 C3 #3 C4 37 37 37 0 122.016 2.039 0.004 -0.008 -0.411 C3 C4 #4 C5 37 37 37 0 117.253 -2.724 0.001 0.002 -0.411 C5 C4 #4 C3 37 37 37 0 117.253 -2.724 0.023 0.065 -0.411 C3 C4 #4 H3 37 37 5 0 121.443 0.872 0.001 0.000 0.250 H3 C4 #4 C3 5 37 37 0 121.443 0.872 0.000 0.000 0.279 C5 C4 #4 H3 37 37 5 0 121.304 0.733 0.023 0.011 0.250 H3 C4 #4 C5 5 37 37 0 121.304 0.733 0.000 0.000 0.279 C4 C5 #5 C6 37 37 37 0 120.729 0.752 0.023 -0.018 -0.411 C6 C5 #5 C4 37 37 37 0 120.729 0.752 0.034 -0.027 -0.411 C4 C5 #5 H4 37 37 5 0 119.779 -0.792 0.023 -0.011 0.250 H4 C5 #5 C4 5 37 37 0 119.779 -0.792 0.003 -0.002 0.279 C6 C5 #5 H4 37 37 5 0 119.491 -1.080 0.034 -0.023 0.250 H4 C5 #5 C6 5 37 37 0 119.491 -1.080 0.003 -0.003 0.279 C5 C6 #6 C7 37 37 37 0 120.702 0.725 0.034 -0.026 -0.411 C7 C6 #6 C5 37 37 37 0 120.702 0.725 0.023 -0.017 -0.411 C5 C6 #6 H5 37 37 5 0 119.604 -0.967 0.034 -0.021 0.250 H5 C6 #6 C5 5 37 37 0 119.604 -0.967 0.003 -0.002 0.279 C7 C6 #6 H5 37 37 5 0 119.693 -0.878 0.023 -0.013 0.250 H5 C6 #6 C7 5 37 37 0 119.693 -0.878 0.003 -0.002 0.279 C6 C7 #7 C8 37 37 37 0 117.263 -2.714 0.023 0.064 -0.411 C8 C7 #7 C6 37 37 37 0 117.263 -2.714 0.001 0.003 -0.411 C6 C7 #7 H6 37 37 5 0 121.413 0.842 0.023 0.012 0.250 H6 C7 #7 C6 5 37 37 0 121.413 0.842 0.001 0.000 0.279 C8 C7 #7 H6 37 37 5 0 121.323 0.752 0.001 0.001 0.250 H6 C7 #7 C8 5 37 37 0 121.323 0.752 0.001 0.000 0.279 C3 C8 #8 C7 37 37 37 0 122.021 2.044 0.004 -0.008 -0.411 C7 C8 #8 C3 37 37 37 0 122.021 2.044 0.001 -0.002 -0.411 C3 C8 #8 C9 37 37 20 4 93.782 0.357 0.004 0.001 0.300 C9 C8 #8 C3 20 37 37 4 93.782 0.357 -0.019 -0.005 0.300 C7 C8 #8 C9 37 37 20 0 144.135 14.521 0.001 0.012 0.300 C9 C8 #8 C7 20 37 37 0 144.135 14.521 -0.019 -0.205 0.300 C2 C9 #9 C8 20 20 37 4 86.162 -0.648 0.046 -0.023 0.300 C8 C9 #9 C2 37 20 20 4 86.162 -0.648 -0.019 0.009 0.300 C2 C9 #9 C10 20 20 1 0 102.566 -10.747 0.046 -0.005 0.004 C10 C9 #9 C2 1 20 20 0 102.566 -10.747 0.038 -0.185 0.179 C2 C9 #9 H7 20 20 5 0 113.307 -0.633 0.046 -0.006 0.079 H7 C9 #9 C2 5 20 20 0 113.307 -0.633 0.005 -0.001 0.101 C8 C9 #9 C10 37 20 1 0 123.280 10.630 -0.019 -0.150 0.300 C10 C9 #9 C8 1 20 37 0 123.280 10.630 0.038 0.306 0.300 C8 C9 #9 H7 37 20 5 0 115.404 -0.266 -0.019 0.004 0.300 H7 C9 #9 C8 5 20 37 0 115.404 -0.266 0.005 0.000 0.100 C10 C9 #9 H7 1 20 5 0 111.794 -2.263 0.038 -0.063 0.290 H7 C9 #9 C10 5 20 1 0 111.794 -2.263 0.005 -0.003 0.098 C9 C10 #10 C11 20 1 1 0 115.141 6.482 0.038 0.187 0.300 C11 C10 #10 C9 1 1 20 0 115.141 6.482 0.035 0.170 0.300 C9 C10 #10 C15 20 1 1 0 99.737 -8.922 0.038 -0.257 0.300 C15 C10 #10 C9 1 1 20 0 99.737 -8.922 0.035 -0.237 0.300 C9 C10 #10 H8 20 1 5 0 112.724 1.724 0.038 0.054 0.327 H8 C10 #10 C9 5 1 20 0 112.724 1.724 0.000 0.000 0.069 C11 C10 #10 C15 1 1 1 0 99.950 -9.658 0.035 -0.174 0.206 C15 C10 #10 C11 1 1 1 0 99.950 -9.658 0.035 -0.176 0.206 C11 C10 #10 H8 1 1 5 0 113.481 2.932 0.035 0.058 0.227 H8 C10 #10 C11 5 1 1 0 113.481 2.932 0.000 0.000 0.070 C15 C10 #10 H8 1 1 5 0 114.379 3.830 0.035 0.077 0.227 H8 C10 #10 C15 5 1 1 0 114.379 3.830 0.000 0.000 0.070 C10 C11 #11 C12 1 1 3 0 116.808 9.291 0.035 0.171 0.211 C12 C11 #11 C10 3 1 1 0 116.808 9.291 0.012 0.027 0.092 C10 C11 #11 C14 1 1 1 0 103.406 -6.202 0.035 -0.112 0.206 C14 C11 #11 C10 1 1 1 0 103.406 -6.202 0.018 -0.057 0.206 C10 C11 #11 H9 1 1 5 0 107.698 -2.851 0.035 -0.057 0.227 H9 C11 #11 C10 5 1 1 0 107.698 -2.851 0.008 -0.004 0.070 C12 C11 #11 C14 3 1 1 0 116.533 9.016 0.012 0.026 0.092 C14 C11 #11 C12 1 1 3 0 116.533 9.016 0.018 0.084 0.211 C12 C11 #11 H9 3 1 5 0 104.485 -3.900 0.012 -0.019 0.157 H9 C11 #11 C12 5 1 3 0 104.485 -3.900 0.008 -0.009 0.115 C14 C11 #11 H9 1 1 5 0 107.392 -3.157 0.018 -0.032 0.227 H9 C11 #11 C14 5 1 1 0 107.392 -3.157 0.008 -0.004 0.070 C11 C12 #12 O1 1 3 7 0 121.836 -2.574 0.012 -0.012 0.154 O1 C12 #12 C11 7 3 1 0 121.836 -2.574 0.008 -0.047 0.856 C11 C12 #12 N1 1 3 10 0 116.630 3.895 0.012 0.027 0.223 N1 C12 #12 C11 10 3 1 0 116.630 3.895 0.002 0.017 0.732 O1 C12 #12 N1 7 3 10 0 121.403 -5.749 0.008 -0.094 0.771 N1 C12 #12 O1 10 3 7 0 121.403 -5.749 0.002 -0.012 0.353 C12 N1 #14 N2 3 10 9 0 126.800 10.357 0.002 0.018 0.300 N2 N1 #14 C12 9 10 3 0 126.800 10.357 0.017 0.131 0.300 C12 N1 #14 H10 3 10 28 0 115.832 -4.445 0.002 -0.004 0.137 H10 N1 #14 C12 28 10 3 0 115.832 -4.445 0.000 0.000 0.066 N2 N1 #14 H10 9 10 28 0 115.380 0.879 0.017 0.011 0.300 H10 N1 #14 N2 28 10 9 0 115.380 0.879 0.000 0.000 0.100 N1 N2 #15 C13 10 9 3 0 118.488 8.940 0.017 0.113 0.300 C13 N2 #15 N1 3 9 10 0 118.488 8.940 0.003 0.023 0.300 N2 C13 #16 C14 9 3 1 0 125.636 5.848 0.003 0.015 0.300 C14 C13 #16 N2 1 3 9 0 125.636 5.848 0.003 0.011 0.300 N2 C13 #16 O2 9 3 6 0 122.828 3.350 0.003 0.009 0.300 O2 C13 #16 N2 6 3 9 0 122.828 3.350 0.003 0.008 0.300 C14 C13 #16 O2 1 3 6 0 111.445 1.729 0.003 0.004 0.338 O2 C13 #16 C14 6 3 1 0 111.445 1.729 0.003 0.010 0.732 C1 C14 #17 C11 1 1 1 0 103.469 -6.139 0.035 -0.110 0.206 C11 C14 #17 C1 1 1 1 0 103.469 -6.139 0.018 -0.056 0.206 C1 C14 #17 C13 1 1 3 0 118.992 11.475 0.035 0.212 0.211 C13 C14 #17 C1 3 1 1 0 118.992 11.475 0.003 0.007 0.092 C1 C14 #17 H11 1 1 5 0 107.468 -3.081 0.035 -0.061 0.227 H11 C14 #17 C1 5 1 1 0 107.468 -3.081 0.008 -0.004 0.070 C11 C14 #17 C13 1 1 3 0 114.030 6.513 0.018 0.061 0.211 C13 C14 #17 C11 3 1 1 0 114.030 6.513 0.003 0.004 0.092 C11 C14 #17 H11 1 1 5 0 107.532 -3.017 0.018 -0.030 0.227 H11 C14 #17 C11 5 1 1 0 107.532 -3.017 0.008 -0.004 0.070 C13 C14 #17 H11 3 1 5 0 104.801 -3.584 0.003 -0.004 0.157 H11 C14 #17 C13 5 1 3 0 104.801 -3.584 0.008 -0.008 0.115 C1 C15 #18 C10 1 1 1 0 93.170 -16.438 0.036 -0.308 0.206 C10 C15 #18 C1 1 1 1 0 93.170 -16.438 0.035 -0.300 0.206 C1 C15 #18 H12 1 1 5 0 113.080 2.531 0.036 0.052 0.227 H12 C15 #18 C1 5 1 1 0 113.080 2.531 0.003 0.001 0.070 C1 C15 #18 H13 1 1 5 0 113.620 3.071 0.036 0.063 0.227 H13 C15 #18 C1 5 1 1 0 113.620 3.071 0.002 0.001 0.070 C10 C15 #18 H12 1 1 5 0 113.071 2.522 0.035 0.051 0.227 H12 C15 #18 C10 5 1 1 0 113.071 2.522 0.003 0.001 0.070 C10 C15 #18 H13 1 1 5 0 113.605 3.056 0.035 0.061 0.227 H13 C15 #18 C10 5 1 1 0 113.605 3.056 0.002 0.001 0.070 H12 C15 #18 H13 5 1 5 0 109.582 0.746 0.003 0.001 0.115 H13 C15 #18 H12 5 1 5 0 109.582 0.746 0.002 0.001 0.115 C13 O2 #19 C16 3 6 1 0 116.293 8.238 0.003 0.016 0.252 C16 O2 #19 C13 1 6 3 0 116.293 8.238 0.018 -0.057 -0.153 O2 C16 #20 C17 6 1 1 0 108.005 -0.128 0.018 -0.002 0.417 C17 C16 #20 O2 1 1 6 0 108.005 -0.128 0.008 0.000 0.173 O2 C16 #20 H14 6 1 5 0 109.461 0.884 0.018 0.017 0.436 H14 C16 #20 O2 5 1 6 0 109.461 0.884 0.002 0.000 0.013 O2 C16 #20 H15 6 1 5 0 110.139 1.562 0.018 0.031 0.436 H15 C16 #20 O2 5 1 6 0 110.139 1.562 0.002 0.000 0.013 C17 C16 #20 H14 1 1 5 0 109.778 -0.771 0.008 -0.004 0.227 H14 C16 #20 C17 5 1 1 0 109.778 -0.771 0.002 0.000 0.070 C17 C16 #20 H15 1 1 5 0 109.586 -0.963 0.008 -0.004 0.227 H15 C16 #20 C17 5 1 1 0 109.586 -0.963 0.002 0.000 0.070 H14 C16 #20 H15 5 1 5 0 109.845 1.009 0.002 0.001 0.115 H15 C16 #20 H14 5 1 5 0 109.845 1.009 0.002 0.001 0.115 C16 C17 #21 H16 1 1 5 0 110.904 0.355 0.008 0.002 0.227 H16 C17 #21 C16 5 1 1 0 110.904 0.355 0.001 0.000 0.070 C16 C17 #21 H17 1 1 5 0 110.634 0.085 0.008 0.000 0.227 H17 C17 #21 C16 5 1 1 0 110.634 0.085 0.002 0.000 0.070 C16 C17 #21 H18 1 1 5 0 110.567 0.018 0.008 0.000 0.227 H18 C17 #21 C16 5 1 1 0 110.567 0.018 0.002 0.000 0.070 H16 C17 #21 H17 5 1 5 0 108.861 0.025 0.001 0.000 0.115 H17 C17 #21 H16 5 1 5 0 108.861 0.025 0.002 0.000 0.115 H16 C17 #21 H18 5 1 5 0 108.856 0.020 0.001 0.000 0.115 H18 C17 #21 H16 5 1 5 0 108.856 0.020 0.002 0.000 0.115 H17 C17 #21 H18 5 1 5 0 106.910 -1.926 0.002 -0.001 0.115 H18 C17 #21 H17 5 1 5 0 106.910 -1.926 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.4111 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C3 C4 C8 #8 20 37 37 37 3.418 0.009 0.035 C2 C3 C8 C4 #4 20 37 37 37 -2.001 0.003 0.035 C4 C3 C8 C2 #2 37 37 37 20 2.355 0.004 0.035 C3 C4 C5 H3 #24 37 37 37 5 0.000 0.000 0.015 C3 C4 H3 C5 #5 37 37 5 37 0.000 0.000 0.015 C5 C4 H3 C3 #3 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H4 #25 37 37 37 5 -0.315 0.000 0.015 C4 C5 H4 C6 #6 37 37 5 37 0.312 0.000 0.015 C6 C5 H4 C4 #4 37 37 5 37 -0.311 0.000 0.015 C5 C6 C7 H5 #26 37 37 37 5 -0.393 0.000 0.015 C5 C6 H5 C7 #7 37 37 5 37 0.388 0.000 0.015 C7 C6 H5 C5 #5 37 37 5 37 -0.389 0.000 0.015 C6 C7 C8 H6 #27 37 37 37 5 0.305 0.000 0.015 C6 C7 H6 C8 #8 37 37 5 37 -0.317 0.000 0.015 C8 C7 H6 C6 #6 37 37 5 37 0.317 0.000 0.015 C3 C8 C7 C9 #9 37 37 37 20 2.217 0.004 0.035 C3 C8 C9 C7 #7 37 37 20 37 -1.884 0.003 0.035 C7 C8 C9 C3 #3 37 37 20 37 3.210 0.008 0.035 C11 C12 O1 N1 #14 1 3 7 10 3.666 0.038 0.129 C11 C12 N1 O1 #13 1 3 10 7 -3.483 0.034 0.129 O1 C12 N1 C11 #11 7 3 10 1 3.648 0.038 0.129 C12 N1 N2 H10 #31 3 10 9 28 15.157 -0.101 -0.020 C12 N1 H10 N2 #15 3 10 28 9 -13.450 -0.079 -0.020 N2 N1 H10 C12 #12 9 10 28 3 13.399 -0.079 -0.020 N2 C13 C14 O2 #19 9 3 1 6 -3.168 0.029 0.130 N2 C13 O2 C14 #17 9 3 6 1 3.064 0.027 0.130 C14 C13 O2 N2 #15 1 3 6 9 -2.766 0.022 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0406 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 1 20 37 37 0 -81.109 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 C8 1 20 37 37 0 102.316 0.000 0.000 0.000 0.000 C1 C2 #2 C9 #9 C8 1 20 20 37 0 -122.845 0.199 0.000 0.000 0.200 C1 C2 #2 C9 #9 C10 1 20 20 1 5 0.419 0.236 0.000 0.000 0.236 C1 C2 #2 C9 #9 H7 1 20 20 5 0 121.097 0.422 0.067 0.081 0.347 C1 C14 #17 C11 #11 C10 1 1 1 1 5 -0.418 1.270 0.144 -0.547 1.126 C1 C14 #17 C11 #11 C12 1 1 1 3 0 129.168 0.053 0.066 -0.156 0.143 C1 C14 #17 C11 #11 H9 1 1 1 5 0 -114.130 -0.078 0.639 -0.630 0.264 C1 C14 #17 C13 #16 N2 1 1 3 9 0 -129.946 0.515 0.000 0.400 0.300 C1 C14 #17 C13 #16 O2 1 1 3 6 0 53.457 -0.302 -0.117 -0.333 0.202 C1 C15 #18 C10 #10 C9 1 1 1 20 5 -59.758 -0.447 0.200 -0.800 1.500 C1 C15 #18 C10 #10 C11 1 1 1 1 5 58.130 -0.282 0.144 -0.547 1.126 C1 C15 #18 C10 #10 H8 1 1 1 5 0 179.706 0.000 0.639 -0.630 0.264 C2 C1 #1 C14 #17 C11 20 1 1 1 0 -68.475 0.015 0.000 0.000 0.300 C2 C1 #1 C14 #17 C13 20 1 1 3 0 59.218 0.000 0.000 0.000 0.300 C2 C1 #1 C14 #17 H11 20 1 1 5 0 177.940 0.001 0.000 0.000 0.300 C2 C1 #1 C15 #18 C10 20 1 1 1 5 60.053 -0.451 0.200 -0.800 1.500 C2 C1 #1 C15 #18 H12 20 1 1 5 0 -56.705 0.002 0.000 0.000 0.300 C2 C1 #1 C15 #18 H13 20 1 1 5 0 177.564 0.001 0.000 0.000 0.300 C2 C3 #3 C4 #4 C5 20 37 37 37 0 -177.277 0.016 0.000 7.000 0.000 C2 C3 #3 C4 #4 H3 20 37 37 5 0 2.749 0.016 0.000 7.000 0.000 C2 C3 #3 C8 #8 C7 20 37 37 37 0 178.115 0.008 0.000 7.000 0.000 C2 C3 #3 C8 #8 C9 20 37 37 20 4 0.337 0.000 0.000 6.000 0.000 C2 C9 #9 C8 #8 C3 20 20 37 37 4 -0.320 0.000 0.000 0.000 0.000 C2 C9 #9 C8 #8 C7 20 20 37 37 0 -177.104 0.000 0.000 0.000 0.000 C2 C9 #9 C10 #10 C11 20 20 1 1 0 -68.713 0.018 0.000 0.000 0.350 C2 C9 #9 C10 #10 C15 20 20 1 1 5 37.202 0.111 0.000 0.000 0.350 C2 C9 #9 C10 #10 H8 20 20 1 5 0 158.932 0.099 0.000 0.000 0.361 C3 C2 #2 C1 #1 C14 37 20 1 1 0 -25.979 0.212 0.000 0.000 0.350 C3 C2 #2 C1 #1 C15 37 20 1 1 0 -131.760 0.318 0.000 0.000 0.350 C3 C2 #2 C1 #1 H1 37 20 1 5 0 106.787 0.310 0.000 0.000 0.350 C3 C2 #2 C9 #9 C8 37 20 20 37 4 0.295 0.000 0.000 0.000 0.000 C3 C2 #2 C9 #9 C10 37 20 20 1 0 123.560 0.198 0.000 0.000 0.200 C3 C2 #2 C9 #9 H7 37 20 20 5 0 -115.762 0.198 0.000 0.000 0.200 C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.997 0.002 0.000 7.000 0.000 C3 C4 #4 C5 #5 H4 37 37 37 5 0 -179.366 0.001 0.000 7.000 0.000 C3 C8 #8 C7 #7 C6 37 37 37 37 0 0.690 0.001 0.000 7.000 0.000 C3 C8 #8 C7 #7 H6 37 37 37 5 0 -179.666 0.000 0.000 7.000 0.000 C3 C8 #8 C9 #9 C10 37 37 20 1 0 -102.841 0.000 0.000 0.000 0.000 C3 C8 #8 C9 #9 H7 37 37 20 5 0 113.704 0.000 0.000 0.000 0.000 C4 C3 #3 C2 #2 C9 37 37 20 20 0 176.255 0.000 0.000 0.000 0.000 C4 C3 #3 C2 #2 H2 37 37 20 5 0 62.137 0.000 0.000 0.000 0.000 C4 C3 #3 C8 #8 C7 37 37 37 37 0 0.474 0.000 0.000 7.000 0.000 C4 C3 #3 C8 #8 C9 37 37 37 20 0 -177.303 0.015 0.000 7.000 0.000 C4 C5 #5 C6 #6 C7 37 37 37 37 0 0.135 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H5 37 37 37 5 0 179.684 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 C8 37 37 37 37 0 -1.308 0.004 0.000 7.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.974 0.002 0.000 7.000 0.000 C5 C6 #6 C7 #7 H6 37 37 37 5 0 179.383 0.001 0.000 7.000 0.000 C6 C5 #5 C4 #4 H3 37 37 37 5 0 -179.029 0.002 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 37 20 0 176.904 0.020 0.000 7.000 0.000 C7 C6 #6 C5 #5 H4 37 37 37 5 0 -179.503 0.001 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 20 1 0 80.375 0.000 0.000 0.000 0.000 C7 C8 #8 C9 #9 H7 37 37 20 5 0 -63.079 0.000 0.000 0.000 0.000 C8 C3 #3 C2 #2 C9 37 37 20 20 4 -0.321 0.000 0.000 0.000 0.000 C8 C3 #3 C2 #2 H2 37 37 20 5 0 -114.438 0.000 0.000 0.000 0.000 C8 C3 #3 C4 #4 H3 37 37 37 5 0 178.717 0.004 0.000 7.000 0.000 C8 C7 #7 C6 #6 H5 37 37 37 5 0 179.478 0.001 0.000 7.000 0.000 C8 C9 #9 C2 #2 H2 37 20 20 5 0 116.447 0.198 0.000 0.000 0.200 C8 C9 #9 C10 #10 C11 37 20 1 1 0 24.973 0.221 0.000 0.000 0.350 C8 C9 #9 C10 #10 C15 37 20 1 1 0 130.887 0.322 0.000 0.000 0.350 C8 C9 #9 C10 #10 H8 37 20 1 5 0 -107.383 0.313 0.000 0.000 0.350 C9 C2 #2 C1 #1 C14 20 20 1 1 0 67.917 0.015 0.000 0.000 0.350 C9 C2 #2 C1 #1 C15 20 20 1 1 5 -37.864 0.105 0.000 0.000 0.350 C9 C2 #2 C1 #1 H1 20 20 1 5 0 -159.317 0.096 0.000 0.000 0.361 C9 C8 #8 C7 #7 H6 20 37 37 5 0 -3.453 0.025 0.000 7.000 0.000 C9 C10 #10 C11 #11 C12 20 1 1 3 0 -60.233 0.000 0.000 0.000 0.300 C9 C10 #10 C11 #11 C14 20 1 1 1 0 69.185 0.017 0.000 0.000 0.300 C9 C10 #10 C11 #11 H9 20 1 1 5 0 -177.324 0.001 0.000 0.000 0.300 C9 C10 #10 C15 #18 H12 20 1 1 5 0 57.007 0.002 0.000 0.000 0.300 C9 C10 #10 C15 #18 H13 20 1 1 5 0 -177.282 0.002 0.000 0.000 0.300 C10 C9 #9 C2 #2 H2 1 20 20 5 0 -120.288 0.424 0.067 0.081 0.347 C10 C11 #11 C12 #12 O1 1 1 3 7 0 -49.351 0.786 0.825 0.139 0.325 C10 C11 #11 C12 #12 N1 1 1 3 10 0 134.750 1.615 -0.927 1.112 1.388 C10 C11 #11 C14 #17 C13 1 1 1 3 0 -131.147 0.054 0.066 -0.156 0.143 C10 C11 #11 C14 #17 H11 1 1 1 5 0 113.121 -0.083 0.639 -0.630 0.264 C10 C15 #18 C1 #1 C14 1 1 1 1 5 -58.324 -0.284 0.144 -0.547 1.126 C10 C15 #18 C1 #1 H1 1 1 1 5 0 -179.604 0.000 0.639 -0.630 0.264 C11 C10 #10 C9 #9 H7 1 1 20 5 0 169.572 0.025 0.000 0.000 0.350 C11 C10 #10 C15 #18 H12 1 1 1 5 0 174.895 0.001 0.639 -0.630 0.264 C11 C10 #10 C15 #18 H13 1 1 1 5 0 -59.394 0.016 0.639 -0.630 0.264 C11 C12 #12 N1 #14 N2 1 3 10 9 0 -16.173 0.465 0.000 6.000 0.000 C11 C12 #12 N1 #14 H10 1 3 10 28 0 -179.286 0.001 -0.294 5.805 1.342 C11 C14 #17 C1 #1 C15 1 1 1 1 5 37.246 0.283 0.144 -0.547 1.126 C11 C14 #17 C1 #1 H1 1 1 1 5 0 159.098 0.012 0.639 -0.630 0.264 C11 C14 #17 C13 #16 N2 1 1 3 9 0 -7.356 0.296 0.000 0.400 0.300 C11 C14 #17 C13 #16 O2 1 1 3 6 0 176.048 0.000 -0.117 -0.333 0.202 C12 C11 #11 C10 #10 C15 3 1 1 1 0 -166.017 0.010 0.066 -0.156 0.143 C12 C11 #11 C10 #10 H8 3 1 1 5 0 71.766 -0.116 -0.256 0.058 0.000 C12 C11 #11 C14 #17 C13 3 1 1 3 0 -1.561 -0.695 0.443 0.000 -1.140 C12 C11 #11 C14 #17 H11 3 1 1 5 0 -117.294 -0.024 -0.256 0.058 0.000 C12 N1 #14 N2 #15 C13 3 10 9 3 0 7.754 0.109 0.000 6.000 0.000 O1 C12 #12 C11 #11 C14 7 3 1 1 0 -172.216 0.020 0.825 0.139 0.325 O1 C12 #12 C11 #11 H9 7 3 1 5 0 69.486 -0.771 0.659 -1.407 0.308 O1 C12 #12 N1 #14 N2 7 3 10 9 0 167.909 0.263 0.000 6.000 0.000 O1 C12 #12 N1 #14 H10 7 3 10 28 0 4.796 1.020 1.435 4.975 -0.454 N1 C12 #12 C11 #11 C14 10 3 1 1 0 11.885 0.388 -0.927 1.112 1.388 N1 C12 #12 C11 #11 H9 10 3 1 5 0 -106.413 0.566 -0.412 0.693 0.087 N1 N2 #15 C13 #16 C14 10 9 3 1 0 5.078 0.125 0.000 16.000 0.000 N1 N2 #15 C13 #16 O2 10 9 3 6 0 -178.693 0.008 0.000 16.000 0.000 N2 C13 #16 C14 #17 H11 9 3 1 5 0 109.963 0.633 0.000 0.400 0.300 N2 C13 #16 O2 #19 C16 9 3 6 1 0 1.058 0.002 0.000 5.500 0.000 C13 N2 #15 N1 #14 H10 3 9 10 28 0 170.933 0.149 0.000 6.000 0.000 C13 C14 #17 C1 #1 C15 3 1 1 1 0 164.940 0.012 0.066 -0.156 0.143 C13 C14 #17 C1 #1 H1 3 1 1 5 0 -73.208 -0.112 -0.256 0.058 0.000 C13 C14 #17 C11 #11 H9 3 1 1 5 0 115.141 -0.026 -0.256 0.058 0.000 C13 O2 #19 C16 #20 C17 3 6 1 1 0 176.175 0.003 -0.547 0.000 0.320 C13 O2 #19 C16 #20 H14 3 6 1 5 0 -64.339 0.406 0.572 0.000 -0.304 C13 O2 #19 C16 #20 H15 3 6 1 5 0 56.530 0.441 0.572 0.000 -0.304 C14 C1 #1 C2 #2 H2 1 1 20 5 0 -170.369 0.022 0.000 0.000 0.350 C14 C1 #1 C15 #18 H12 1 1 1 5 0 -175.081 0.001 0.639 -0.630 0.264 C14 C1 #1 C15 #18 H13 1 1 1 5 0 59.188 0.019 0.639 -0.630 0.264 C14 C11 #11 C10 #10 C15 1 1 1 1 5 -36.599 0.308 0.144 -0.547 1.126 C14 C11 #11 C10 #10 H8 1 1 1 5 0 -158.816 0.013 0.639 -0.630 0.264 C14 C13 #16 O2 #19 C16 1 3 6 1 0 177.766 0.009 -1.244 5.482 0.365 C15 C1 #1 C2 #2 H2 1 1 20 5 0 83.850 0.120 0.000 0.000 0.350 C15 C1 #1 C14 #17 H11 1 1 1 5 0 -76.339 -0.154 0.639 -0.630 0.264 C15 C10 #10 C9 #9 H7 1 1 20 5 0 -84.513 0.125 0.000 0.000 0.350 C15 C10 #10 C11 #11 H9 1 1 1 5 0 76.892 -0.157 0.639 -0.630 0.264 O2 C13 #16 C14 #17 H11 6 3 1 5 0 -66.634 -0.516 0.000 -0.624 0.330 O2 C16 #20 C17 #21 H16 6 1 1 5 0 179.777 0.000 -0.654 1.072 0.279 O2 C16 #20 C17 #21 H17 6 1 1 5 0 58.874 0.290 -0.654 1.072 0.279 O2 C16 #20 C17 #21 H18 6 1 1 5 0 -59.371 0.300 -0.654 1.072 0.279 H1 C1 #1 C2 #2 H2 5 1 20 5 0 -37.603 0.105 0.000 0.000 0.344 H1 C1 #1 C14 #17 H11 5 1 1 5 0 45.514 -0.421 0.284 -1.386 0.314 H1 C1 #1 C15 #18 H12 5 1 1 5 0 63.638 -0.905 0.284 -1.386 0.314 H1 C1 #1 C15 #18 H13 5 1 1 5 0 -62.092 -0.873 0.284 -1.386 0.314 H2 C2 #2 C9 #9 H7 5 20 20 5 0 0.390 0.424 0.000 0.000 0.424 H3 C4 #4 C5 #5 H4 5 37 37 5 0 0.608 0.001 0.000 7.000 0.000 H4 C5 #5 C6 #6 H5 5 37 37 5 0 0.046 0.000 0.000 7.000 0.000 H5 C6 #6 C7 #7 H6 5 37 37 5 0 -0.165 0.000 0.000 7.000 0.000 H7 C9 #9 C10 #10 H8 5 20 1 5 0 37.217 0.109 0.000 0.000 0.344 H8 C10 #10 C11 #11 H9 5 1 1 5 0 -45.325 -0.415 0.284 -1.386 0.314 H8 C10 #10 C15 #18 H12 5 1 1 5 0 -63.528 -0.903 0.284 -1.386 0.314 H8 C10 #10 C15 #18 H13 5 1 1 5 0 62.183 -0.875 0.284 -1.386 0.314 H9 C11 #11 C14 #17 H11 5 1 1 5 0 -0.591 0.598 0.284 -1.386 0.314 H14 C16 #20 C17 #21 H16 5 1 1 5 0 60.492 -0.838 0.284 -1.386 0.314 H14 C16 #20 C17 #21 H17 5 1 1 5 0 -60.411 -0.836 0.284 -1.386 0.314 H14 C16 #20 C17 #21 H18 5 1 1 5 0 -178.656 0.000 0.284 -1.386 0.314 H15 C16 #20 C17 #21 H16 5 1 1 5 0 -60.229 -0.832 0.284 -1.386 0.314 H15 C16 #20 C17 #21 H17 5 1 1 5 0 178.868 0.000 0.284 -1.386 0.314 H15 C16 #20 C17 #21 H18 5 1 1 5 0 60.623 -0.841 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 3.9298 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 23.330 32.380 84.824 -52.444 -7.154 -1.896 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 3.729 -0.035 0.202 -0.237 0.000 4.075 0.067 C5 #5 C2 #2 3.860 -0.058 0.132 -0.190 -1.032 4.075 0.067 C6 #6 C2 #2 4.136 -0.066 0.055 -0.121 -1.285 4.075 0.067 C6 #6 C3 #3 2.746 4.677 6.745 -2.068 1.443 4.193 0.068 C7 #7 C1 #1 4.495 -0.051 0.019 -0.070 0.000 4.075 0.067 C7 #7 C2 #2 3.452 0.115 0.506 -0.391 -1.152 4.075 0.067 C7 #7 C4 #4 2.836 3.434 5.124 -1.690 1.942 4.193 0.068 C8 #8 C1 #1 3.193 0.556 1.204 -0.648 0.000 4.075 0.067 C8 #8 C5 #5 2.746 4.684 6.755 -2.071 1.443 4.193 0.068 C9 #9 C4 #4 3.454 0.112 0.502 -0.390 -1.151 4.075 0.067 C9 #9 C5 #5 4.138 -0.066 0.055 -0.120 -1.284 4.075 0.067 C9 #9 C6 #6 3.861 -0.058 0.131 -0.189 -1.032 4.075 0.067 C10 #10 C3 #3 3.204 0.526 1.159 -0.633 0.000 4.075 0.067 C10 #10 C4 #4 4.511 -0.051 0.018 -0.068 0.000 4.075 0.067 C10 #10 C7 #7 3.731 -0.036 0.201 -0.236 0.000 4.075 0.067 C11 #11 C2 #2 3.033 0.732 1.468 -0.736 0.532 3.938 0.068 C11 #11 C3 #3 3.410 0.159 0.583 -0.424 -0.632 4.075 0.067 C11 #11 C4 #4 4.447 -0.054 0.021 -0.075 -0.676 4.075 0.067 C11 #11 C7 #7 3.908 -0.062 0.113 -0.175 -0.768 4.075 0.067 C11 #11 C8 #8 3.076 0.950 1.771 -0.822 -0.525 4.075 0.067 C12 #12 C1 #1 3.627 -0.036 0.205 -0.241 0.000 3.961 0.068 C12 #12 C2 #2 3.834 -0.065 0.102 -0.168 5.254 3.961 0.068 C12 #12 C3 #3 3.618 0.011 0.311 -0.300 -5.564 4.095 0.067 C12 #12 C4 #4 4.382 -0.058 0.028 -0.086 -6.395 4.095 0.067 C12 #12 C5 #5 4.560 -0.050 0.016 -0.066 -6.148 4.095 0.067 C12 #12 C6 #6 4.080 -0.067 0.070 -0.137 -6.863 4.095 0.067 C12 #12 C7 #7 3.295 0.359 0.908 -0.549 -8.473 4.095 0.067 C12 #12 C8 #8 3.010 1.345 2.325 -0.980 -6.668 4.095 0.067 C12 #12 C9 #9 3.188 0.362 0.917 -0.555 4.726 3.961 0.068 O1 #13 C3 #3 4.361 -0.045 0.015 -0.060 4.634 3.916 0.061 O1 #13 C6 #6 4.299 -0.048 0.018 -0.066 6.528 3.916 0.061 O1 #13 C7 #7 3.364 0.066 0.394 -0.327 8.316 3.916 0.061 O1 #13 C8 #8 3.412 0.035 0.333 -0.298 5.904 3.916 0.061 O1 #13 C9 #9 3.597 -0.062 0.112 -0.174 -5.605 3.747 0.067 O1 #13 C10 #10 3.038 0.310 0.829 -0.519 0.000 3.747 0.067 N1 #14 C1 #1 4.064 -0.066 0.043 -0.109 0.000 3.914 0.070 N1 #14 C2 #2 4.266 -0.057 0.023 -0.079 -3.058 3.914 0.070 N1 #14 C3 #3 3.708 -0.035 0.208 -0.243 3.512 4.055 0.068 N1 #14 C4 #4 4.052 -0.068 0.068 -0.136 4.468 4.055 0.068 N1 #14 C5 #5 4.095 -0.067 0.060 -0.127 4.423 4.055 0.068 N1 #14 C6 #6 3.853 -0.060 0.130 -0.190 4.697 4.055 0.068 N1 #14 C7 #7 3.545 0.032 0.358 -0.326 5.099 4.055 0.068 N1 #14 C8 #8 3.451 0.102 0.490 -0.388 3.770 4.055 0.068 N1 #14 C9 #9 4.021 -0.068 0.049 -0.117 -3.242 3.914 0.070 N1 #14 C10 #10 3.701 -0.060 0.142 -0.201 0.000 3.914 0.070 N2 #15 C1 #1 3.704 -0.064 0.119 -0.183 0.000 3.867 0.069 N2 #15 C2 #2 4.018 -0.066 0.042 -0.108 -4.513 3.867 0.069 N2 #15 C3 #3 3.435 0.084 0.450 -0.366 5.269 4.015 0.066 N2 #15 C4 #4 3.515 0.028 0.343 -0.315 7.153 4.015 0.066 N2 #15 C5 #5 3.810 -0.058 0.129 -0.187 6.606 4.015 0.066 N2 #15 C6 #6 4.054 -0.066 0.059 -0.125 6.214 4.015 0.066 N2 #15 C7 #7 4.029 -0.066 0.064 -0.130 6.253 4.015 0.066 N2 #15 C8 #8 3.703 -0.042 0.183 -0.225 4.893 4.015 0.066 N2 #15 C9 #9 4.290 -0.052 0.018 -0.070 -4.231 3.867 0.069 N2 #15 C10 #10 4.125 -0.061 0.030 -0.091 0.000 3.867 0.069 N2 #15 C11 #11 2.894 1.111 2.016 -0.905 -2.642 3.867 0.069 N2 #15 O1 #13 3.542 -0.069 0.107 -0.176 20.236 3.655 0.072 C13 #16 C2 #2 3.224 0.295 0.812 -0.517 4.429 3.961 0.068 C13 #16 C3 #3 3.046 1.160 2.068 -0.909 -6.244 4.095 0.067 C13 #16 C4 #4 3.358 0.251 0.737 -0.486 -7.878 4.095 0.067 C13 #16 C5 #5 4.105 -0.067 0.065 -0.132 -6.462 4.095 0.067 C13 #16 C6 #6 4.539 -0.051 0.018 -0.068 -5.851 4.095 0.067 C13 #16 C7 #7 4.341 -0.060 0.031 -0.091 -6.114 4.095 0.067 C13 #16 C8 #8 3.603 0.018 0.327 -0.308 -5.292 4.095 0.067 C13 #16 C9 #9 3.831 -0.065 0.103 -0.168 4.981 3.961 0.068 C13 #16 C10 #10 3.608 -0.031 0.218 -0.249 0.000 3.961 0.068 C13 #16 C12 #12 2.807 2.236 3.539 -1.303 26.740 3.984 0.068 C13 #16 O1 #13 4.028 -0.058 0.028 -0.086 -25.018 3.776 0.066 C14 #17 C3 #3 3.087 0.908 1.712 -0.804 -0.523 4.075 0.067 C14 #17 C4 #4 3.930 -0.063 0.105 -0.168 -0.763 4.075 0.067 C14 #17 C7 #7 4.427 -0.055 0.023 -0.077 -0.679 4.075 0.067 C14 #17 C8 #8 3.401 0.169 0.600 -0.431 -0.634 4.075 0.067 C14 #17 C9 #9 3.032 0.737 1.476 -0.739 0.532 3.938 0.068 C14 #17 O1 #13 3.718 -0.067 0.074 -0.140 -2.298 3.747 0.067 C14 #17 N1 #14 2.817 1.812 2.983 -1.172 -1.950 3.914 0.070 C15 #18 C3 #3 3.643 -0.008 0.269 -0.276 0.000 4.075 0.067 C15 #18 C8 #8 3.642 -0.007 0.269 -0.277 0.000 4.075 0.067 C15 #18 C12 #12 3.777 -0.061 0.124 -0.185 0.000 3.961 0.068 C15 #18 C13 #16 3.776 -0.061 0.124 -0.185 0.000 3.961 0.068 O2 #19 C1 #1 2.981 0.491 1.115 -0.624 0.000 3.771 0.068 O2 #19 C2 #2 3.628 -0.064 0.111 -0.175 -4.193 3.771 0.068 O2 #19 C3 #3 3.523 -0.009 0.249 -0.258 4.316 3.936 0.063 O2 #19 C4 #4 3.536 -0.014 0.238 -0.252 5.972 3.936 0.063 O2 #19 C5 #5 4.482 -0.042 0.011 -0.053 4.726 3.936 0.063 O2 #19 C8 #8 4.455 -0.043 0.012 -0.056 3.423 3.936 0.063 O2 #19 C11 #11 3.725 -0.068 0.079 -0.147 -1.730 3.771 0.068 O2 #19 C12 #12 4.161 -0.053 0.021 -0.074 -19.296 3.799 0.067 O2 #19 N1 #14 3.558 -0.063 0.135 -0.198 10.924 3.742 0.071 C16 #20 C1 #1 4.359 -0.052 0.018 -0.070 0.000 3.938 0.068 C16 #20 C3 #3 4.296 -0.060 0.034 -0.094 -2.311 4.075 0.067 C16 #20 C4 #4 3.843 -0.056 0.139 -0.195 -3.582 4.075 0.067 C16 #20 C5 #5 4.524 -0.050 0.017 -0.067 -3.049 4.075 0.067 C16 #20 N1 #14 4.066 -0.066 0.043 -0.109 -8.313 3.914 0.070 C16 #20 N2 #15 2.703 2.490 3.890 -1.400 -12.970 3.867 0.069 C16 #20 C14 #17 3.691 -0.054 0.153 -0.207 1.137 3.938 0.068 C17 #21 C4 #4 4.623 -0.045 0.013 -0.058 0.000 4.075 0.067 C17 #21 N2 #15 4.194 -0.057 0.024 -0.081 0.000 3.867 0.069 C17 #21 C13 #16 3.653 -0.043 0.187 -0.230 0.000 3.961 0.068 H1 #22 C3 #3 3.322 0.010 0.127 -0.116 0.000 3.793 0.025 H1 #22 C9 #9 3.402 -0.024 0.057 -0.081 0.000 3.599 0.028 H1 #22 C10 #10 3.280 -0.013 0.090 -0.103 0.000 3.599 0.028 H1 #22 C11 #11 3.381 -0.023 0.062 -0.084 0.000 3.599 0.028 H1 #22 C13 #16 3.042 0.065 0.239 -0.174 0.000 3.633 0.027 H1 #22 O2 #19 2.919 0.012 0.177 -0.165 0.000 3.325 0.035 H2 #23 C4 #4 3.223 0.039 0.181 -0.142 0.000 3.793 0.025 H2 #23 C8 #8 2.868 0.343 0.643 -0.300 0.000 3.793 0.025 H2 #23 C10 #10 3.210 -0.002 0.117 -0.118 0.000 3.599 0.028 H2 #23 C14 #17 3.552 -0.028 0.033 -0.061 0.000 3.599 0.028 H2 #23 C15 #18 2.810 0.248 0.527 -0.279 0.000 3.599 0.028 H2 #23 H1 #22 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 H3 #24 C2 #2 3.154 0.011 0.143 -0.133 1.259 3.599 0.028 H3 #24 C6 #6 3.427 -0.008 0.087 -0.095 -1.612 3.793 0.025 H3 #24 C7 #7 3.919 -0.024 0.016 -0.040 -1.883 3.793 0.025 H3 #24 C8 #8 3.392 -0.003 0.099 -0.102 -1.172 3.793 0.025 H3 #24 C13 #16 3.563 -0.027 0.035 -0.062 7.431 3.633 0.027 H3 #24 O2 #19 3.314 -0.035 0.037 -0.072 -6.366 3.325 0.035 H3 #24 C16 #20 3.435 -0.025 0.051 -0.076 4.002 3.599 0.028 H3 #24 C17 #21 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028 H4 #25 C3 #3 3.358 0.003 0.111 -0.109 -1.184 3.793 0.025 H4 #25 C7 #7 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H4 #25 C8 #8 3.833 -0.024 0.021 -0.046 -1.385 3.793 0.025 H4 #25 H3 #24 2.500 0.044 0.176 -0.132 2.197 2.970 0.022 H5 #26 C3 #3 3.834 -0.024 0.021 -0.046 -1.385 3.793 0.025 H5 #26 C4 #4 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H5 #26 C8 #8 3.358 0.003 0.111 -0.109 -1.184 3.793 0.025 H5 #26 H4 #25 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H6 #27 C3 #3 3.393 -0.003 0.098 -0.102 -1.172 3.793 0.025 H6 #27 C4 #4 3.920 -0.024 0.016 -0.040 -1.882 3.793 0.025 H6 #27 C5 #5 3.428 -0.008 0.087 -0.095 -1.611 3.793 0.025 H6 #27 C9 #9 3.153 0.011 0.144 -0.133 1.260 3.599 0.028 H6 #27 C12 #12 3.454 -0.024 0.052 -0.076 8.090 3.633 0.027 H6 #27 O1 #13 3.123 -0.032 0.067 -0.100 -8.948 3.280 0.036 H6 #27 H5 #26 2.501 0.044 0.176 -0.132 2.197 2.970 0.022 H7 #28 C1 #1 3.214 -0.003 0.115 -0.117 0.000 3.599 0.028 H7 #28 C3 #3 2.865 0.348 0.650 -0.302 0.000 3.793 0.025 H7 #28 C7 #7 3.227 0.037 0.178 -0.141 0.000 3.793 0.025 H7 #28 C11 #11 3.547 -0.028 0.034 -0.062 0.000 3.599 0.028 H7 #28 C15 #18 2.819 0.236 0.510 -0.274 0.000 3.599 0.028 H7 #28 H2 #23 2.441 0.077 0.231 -0.154 0.000 2.970 0.022 H8 #29 C1 #1 3.281 -0.013 0.089 -0.103 0.000 3.599 0.028 H8 #29 C2 #2 3.403 -0.024 0.057 -0.081 0.000 3.599 0.028 H8 #29 C8 #8 3.332 0.008 0.122 -0.114 0.000 3.793 0.025 H8 #29 C12 #12 3.004 0.087 0.275 -0.189 0.000 3.633 0.027 H8 #29 O1 #13 3.029 -0.023 0.098 -0.121 0.000 3.280 0.036 H8 #29 C14 #17 3.379 -0.023 0.062 -0.085 0.000 3.599 0.028 H8 #29 H7 #28 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 H9 #30 C1 #1 3.090 0.031 0.183 -0.152 0.000 3.599 0.028 H9 #30 C9 #9 3.520 -0.028 0.037 -0.065 0.000 3.599 0.028 H9 #30 O1 #13 2.711 0.115 0.365 -0.250 0.000 3.280 0.036 H9 #30 N1 #14 3.018 0.051 0.226 -0.175 0.000 3.563 0.030 H9 #30 N2 #15 3.539 -0.031 0.026 -0.057 0.000 3.489 0.031 H9 #30 C13 #16 3.202 0.006 0.131 -0.125 0.000 3.633 0.027 H9 #30 C15 #18 2.699 0.437 0.799 -0.362 0.000 3.599 0.028 H9 #30 H8 #29 2.445 0.075 0.228 -0.153 0.000 2.970 0.022 H10 #31 C7 #7 3.643 -0.027 0.013 -0.040 -4.990 3.403 0.031 H10 #31 C11 #11 3.360 -0.032 0.024 -0.056 1.648 3.276 0.033 H10 #31 O1 #13 2.460 -0.019 0.017 -0.036 -20.926 2.443 0.019 H10 #31 C13 #16 3.167 -0.031 0.055 -0.085 15.439 3.299 0.033 H11 #32 C2 #2 3.521 -0.028 0.037 -0.065 0.000 3.599 0.028 H11 #32 C10 #10 3.082 0.034 0.188 -0.154 0.000 3.599 0.028 H11 #32 C12 #12 3.257 -0.005 0.107 -0.112 0.000 3.633 0.027 H11 #32 N1 #14 3.456 -0.029 0.044 -0.073 0.000 3.563 0.030 H11 #32 N2 #15 3.066 0.010 0.154 -0.145 0.000 3.489 0.031 H11 #32 C15 #18 2.687 0.464 0.836 -0.372 0.000 3.599 0.028 H11 #32 O2 #19 2.613 0.281 0.618 -0.337 0.000 3.325 0.035 H11 #32 H1 #22 2.441 0.077 0.231 -0.154 0.000 2.970 0.022 H11 #32 H9 #30 2.186 0.426 0.739 -0.313 0.000 2.970 0.022 H12 #33 C2 #2 2.573 0.785 1.275 -0.491 0.000 3.599 0.028 H12 #33 C3 #3 4.000 -0.022 0.012 -0.035 0.000 3.793 0.025 H12 #33 C8 #8 4.003 -0.022 0.012 -0.035 0.000 3.793 0.025 H12 #33 C9 #9 2.578 0.767 1.252 -0.485 0.000 3.599 0.028 H12 #33 C11 #11 3.375 -0.022 0.063 -0.085 0.000 3.599 0.028 H12 #33 C14 #17 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028 H12 #33 H1 #22 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H12 #33 H2 #23 2.599 0.009 0.112 -0.103 0.000 2.970 0.022 H12 #33 H7 #28 2.613 0.006 0.105 -0.099 0.000 2.970 0.022 H12 #33 H8 #29 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H13 #34 C2 #2 3.373 -0.022 0.063 -0.086 0.000 3.599 0.028 H13 #34 C9 #9 3.376 -0.022 0.063 -0.085 0.000 3.599 0.028 H13 #34 C11 #11 2.611 0.661 1.108 -0.447 0.000 3.599 0.028 H13 #34 C14 #17 2.606 0.677 1.130 -0.453 0.000 3.599 0.028 H13 #34 H1 #22 2.641 0.000 0.093 -0.093 0.000 2.970 0.022 H13 #34 H8 #29 2.643 0.000 0.092 -0.092 0.000 2.970 0.022 H13 #34 H9 #30 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H13 #34 H11 #32 2.477 0.056 0.196 -0.140 0.000 2.970 0.022 H14 #35 N2 #15 2.718 0.284 0.598 -0.315 0.000 3.489 0.031 H14 #35 C13 #16 2.689 0.507 0.891 -0.385 0.000 3.633 0.027 H15 #36 C3 #3 3.899 -0.024 0.017 -0.041 0.000 3.793 0.025 H15 #36 C4 #4 3.167 0.062 0.221 -0.159 0.000 3.793 0.025 H15 #36 C5 #5 3.629 -0.023 0.043 -0.066 0.000 3.793 0.025 H15 #36 N2 #15 2.634 0.445 0.831 -0.385 0.000 3.489 0.031 H15 #36 C13 #16 2.644 0.625 1.054 -0.429 0.000 3.633 0.027 H15 #36 H3 #24 2.798 -0.018 0.046 -0.064 0.000 2.970 0.022 H16 #37 O2 #19 3.350 -0.035 0.032 -0.067 0.000 3.325 0.035 H16 #37 H14 #35 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H16 #37 H15 #36 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H17 #38 O2 #19 2.640 0.238 0.553 -0.315 0.000 3.325 0.035 H17 #38 H14 #35 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H17 #38 H15 #36 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H18 #39 C13 #16 3.913 -0.023 0.011 -0.034 0.000 3.633 0.027 H18 #39 O2 #19 2.643 0.233 0.546 -0.313 0.000 3.325 0.035 H18 #39 H14 #35 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H18 #39 H15 #36 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: D-ERYTHRO-4-FLUOROGLUTAMIC ACID (FOR STEREOISOMER SEE KINWO 981051418 New Structure Name/Conformational Index: KINWIN ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 COO O1 #2 O=CO O2 #3 OC=O C2 #4 CR N1 #5 NR+ C3 #6 CR C4 #7 CR F1 #8 F C5 #9 CO2M O3 #10 O2CM O4 #11 O2CM H1 #12 HOCO H2 #13 HC H3 #14 HNR+ H4 #15 HNR+ H5 #16 HNR+ H6 #17 HC H7 #18 HC H8 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 O1 #2 7 O2 #3 6 C2 #4 1 N1 #5 34 C3 #6 1 C4 #7 1 F1 #8 11 C5 #9 41 O3 #10 32 O4 #11 32 H1 #12 24 H2 #13 5 H3 #14 36 H4 #15 36 H5 #16 36 H6 #17 5 H7 #18 5 H8 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 O1 #2 0.000 O2 #3 0.000 C2 #4 0.000 N1 #5 1.000 C3 #6 0.000 C4 #7 0.000 F1 #8 0.000 C5 #9 0.000 O3 #10 -0.500 O4 #11 -0.500 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.659 O1 #2 -0.570 O2 #3 -0.650 C2 #4 0.564 N1 #5 -0.853 C3 #6 0.000 C4 #7 0.234 F1 #8 -0.340 C5 #9 0.906 O3 #10 -0.900 O4 #11 -0.900 H1 #12 0.500 H2 #13 0.000 H3 #14 0.450 H4 #15 0.450 H5 #16 0.450 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -50.54031 Bond Stretching 1.69838 Angle Bending 4.94715 Out-of-Plane Bending 1.72568 Stretch-Bend 0.67154 Bond Torsion Rotatable Bonds 3.19399 Ring Bonds 0.00000 Total Torsion 3.19399 Nonbonded vdW Repulsion 41.48215 vdW Attraction -20.07001 Net vdW 21.41214 Electrostatic -84.18920 RMS gradient = 2.60E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 O1 #2 3 7 0 1.224 1.222 0.002 0.003 12.950 C1 #1 O2 #3 3 6 0 1.343 1.355 -0.012 0.059 5.801 C1 #1 C2 #4 3 1 0 1.531 1.492 0.039 0.416 4.190 O2 #3 H1 #12 6 24 0 0.983 0.981 0.002 0.001 7.403 C2 #4 N1 #5 1 34 0 1.499 1.480 0.019 0.099 3.844 C2 #4 C3 #6 1 1 0 1.538 1.508 0.030 0.258 4.258 C2 #4 H2 #13 1 5 0 1.095 1.093 0.002 0.002 4.766 N1 #5 H3 #14 34 36 0 1.025 1.028 -0.003 0.005 6.163 N1 #5 H4 #15 34 36 0 1.022 1.028 -0.006 0.019 6.163 N1 #5 H5 #16 34 36 0 1.059 1.028 0.031 0.399 6.163 C3 #6 C4 #7 1 1 0 1.527 1.508 0.019 0.103 4.258 C3 #6 H6 #17 1 5 0 1.098 1.093 0.005 0.007 4.766 C3 #6 H7 #18 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #7 F1 #8 1 11 0 1.366 1.360 0.006 0.015 6.011 C4 #7 C5 #9 1 41 0 1.534 1.510 0.024 0.156 3.830 C4 #7 H8 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #9 O3 #10 41 32 0 1.275 1.261 0.014 0.136 9.756 C5 #9 O4 #11 41 32 0 1.257 1.261 -0.004 0.014 9.756 TOTAL BOND STRAIN ENERGY = 1.6984 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #1 O2 7 3 6 0 120.961 124.425 -3.464 0.311 1.155 O1 C1 #1 C2 7 3 1 0 124.246 124.410 -0.164 0.001 0.938 O2 C1 #1 C2 6 3 1 0 114.740 109.716 5.024 0.557 1.043 C1 O2 #3 H1 3 6 24 0 106.231 111.948 -5.717 0.434 0.583 C1 C2 #4 N1 3 1 34 0 108.865 107.871 0.994 0.025 1.141 C1 C2 #4 C3 3 1 1 0 111.182 107.517 3.665 0.223 0.777 C1 C2 #4 H2 3 1 5 0 107.160 108.385 -1.225 0.022 0.650 N1 C2 #4 C3 34 1 1 0 111.418 106.493 4.925 0.605 1.179 N1 C2 #4 H2 34 1 5 0 105.771 106.224 -0.453 0.004 0.872 C3 C2 #4 H2 1 1 5 0 112.190 110.549 1.641 0.037 0.636 C2 N1 #5 H3 1 34 36 0 113.591 111.206 2.385 0.071 0.576 C2 N1 #5 H4 1 34 36 0 113.656 111.206 2.450 0.074 0.576 C2 N1 #5 H5 1 34 36 0 108.658 111.206 -2.548 0.083 0.576 H3 N1 #5 H4 36 34 36 0 109.471 107.787 1.684 0.036 0.578 H3 N1 #5 H5 36 34 36 0 103.427 107.787 -4.360 0.248 0.578 H4 N1 #5 H5 36 34 36 0 107.352 107.787 -0.435 0.002 0.578 C2 C3 #6 C4 1 1 1 0 113.749 109.608 4.141 0.311 0.851 C2 C3 #6 H6 1 1 5 0 110.269 110.549 -0.280 0.001 0.636 C2 C3 #6 H7 1 1 5 0 108.676 110.549 -1.873 0.050 0.636 C4 C3 #6 H6 1 1 5 0 110.791 110.549 0.242 0.001 0.636 C4 C3 #6 H7 1 1 5 0 106.807 110.549 -3.742 0.200 0.636 H6 C3 #6 H7 5 1 5 0 106.189 108.836 -2.647 0.081 0.516 C3 C4 #7 F1 1 1 11 0 107.821 108.313 -0.492 0.007 1.225 C3 C4 #7 C5 1 1 41 0 107.395 98.422 8.973 0.546 0.330 C3 C4 #7 H8 1 1 5 0 111.839 110.549 1.290 0.023 0.636 F1 C4 #7 C5 11 1 41 0 110.157 105.053 5.104 0.716 1.301 F1 C4 #7 H8 11 1 5 0 108.436 107.897 0.539 0.006 0.875 C5 C4 #7 H8 41 1 5 0 111.141 108.904 2.237 0.057 0.525 C4 C5 #9 O3 1 41 32 0 114.776 114.689 0.087 0.000 1.209 C4 C5 #9 O4 1 41 32 0 115.814 114.689 1.125 0.033 1.209 O3 C5 #9 O4 32 41 32 0 127.965 130.600 -2.635 0.183 1.181 TOTAL ANGLE STRAIN ENERGY = 4.9472 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #1 O2 7 3 6 0 120.961 -3.464 0.002 -0.009 0.578 O2 C1 #1 O1 6 3 7 0 120.961 -3.464 -0.012 0.051 0.494 O1 C1 #1 C2 7 3 1 0 124.246 -0.164 0.002 -0.001 0.856 C2 C1 #1 O1 1 3 7 0 124.246 -0.164 0.039 -0.002 0.154 O2 C1 #1 C2 6 3 1 0 114.740 5.024 -0.012 -0.109 0.732 C2 C1 #1 O2 1 3 6 0 114.740 5.024 0.039 0.165 0.338 C1 O2 #3 H1 3 6 24 0 106.231 -5.717 -0.012 0.036 0.215 H1 O2 #3 C1 24 6 3 0 106.231 -5.717 0.002 -0.001 0.064 C1 C2 #4 N1 3 1 34 0 108.865 0.994 0.039 0.029 0.300 N1 C2 #4 C1 34 1 3 0 108.865 0.994 0.019 0.014 0.300 C1 C2 #4 C3 3 1 1 0 111.182 3.665 0.039 0.033 0.092 C3 C2 #4 C1 1 1 3 0 111.182 3.665 0.030 0.058 0.211 C1 C2 #4 H2 3 1 5 0 107.160 -1.225 0.039 -0.019 0.157 H2 C2 #4 C1 5 1 3 0 107.160 -1.225 0.002 -0.001 0.115 N1 C2 #4 C3 34 1 1 0 111.418 4.925 0.019 0.104 0.436 C3 C2 #4 N1 1 1 34 0 111.418 4.925 0.030 0.087 0.236 N1 C2 #4 H2 34 1 5 0 105.771 -0.453 0.019 -0.008 0.342 H2 C2 #4 N1 5 1 34 0 105.771 -0.453 0.002 0.000 -0.003 C3 C2 #4 H2 1 1 5 0 112.190 1.641 0.030 0.028 0.227 H2 C2 #4 C3 5 1 1 0 112.190 1.641 0.002 0.001 0.070 C2 N1 #5 H3 1 34 36 0 113.591 2.385 0.019 0.018 0.160 H3 N1 #5 C2 36 34 1 0 113.591 2.385 -0.003 0.000 -0.009 C2 N1 #5 H4 1 34 36 0 113.656 2.450 0.019 0.019 0.160 H4 N1 #5 C2 36 34 1 0 113.656 2.450 -0.006 0.000 -0.009 C2 N1 #5 H5 1 34 36 0 108.658 -2.548 0.019 -0.020 0.160 H5 N1 #5 C2 36 34 1 0 108.658 -2.548 0.031 0.002 -0.009 H3 N1 #5 H4 36 34 36 0 109.471 1.684 -0.003 -0.001 0.087 H4 N1 #5 H3 36 34 36 0 109.471 1.684 -0.006 -0.002 0.087 H3 N1 #5 H5 36 34 36 0 103.427 -4.360 -0.003 0.003 0.087 H5 N1 #5 H3 36 34 36 0 103.427 -4.360 0.031 -0.029 0.087 H4 N1 #5 H5 36 34 36 0 107.352 -0.435 -0.006 0.001 0.087 H5 N1 #5 H4 36 34 36 0 107.352 -0.435 0.031 -0.003 0.087 C2 C3 #6 C4 1 1 1 0 113.749 4.141 0.030 0.064 0.206 C4 C3 #6 C2 1 1 1 0 113.749 4.141 0.019 0.040 0.206 C2 C3 #6 H6 1 1 5 0 110.269 -0.280 0.030 -0.005 0.227 H6 C3 #6 C2 5 1 1 0 110.269 -0.280 0.005 0.000 0.070 C2 C3 #6 H7 1 1 5 0 108.676 -1.873 0.030 -0.032 0.227 H7 C3 #6 C2 5 1 1 0 108.676 -1.873 0.004 -0.001 0.070 C4 C3 #6 H6 1 1 5 0 110.791 0.242 0.019 0.003 0.227 H6 C3 #6 C4 5 1 1 0 110.791 0.242 0.005 0.000 0.070 C4 C3 #6 H7 1 1 5 0 106.807 -3.742 0.019 -0.040 0.227 H7 C3 #6 C4 5 1 1 0 106.807 -3.742 0.004 -0.003 0.070 H6 C3 #6 H7 5 1 5 0 106.189 -2.647 0.005 -0.004 0.115 H7 C3 #6 H6 5 1 5 0 106.189 -2.647 0.004 -0.003 0.115 C3 C4 #7 F1 1 1 11 0 107.821 -0.492 0.019 -0.005 0.209 F1 C4 #7 C3 11 1 1 0 107.821 -0.492 0.006 -0.005 0.633 C3 C4 #7 C5 1 1 41 0 107.395 8.973 0.019 0.051 0.122 C5 C4 #7 C3 41 1 1 0 107.395 8.973 0.024 0.028 0.051 C3 C4 #7 H8 1 1 5 0 111.839 1.290 0.019 0.014 0.227 H8 C4 #7 C3 5 1 1 0 111.839 1.290 0.001 0.000 0.070 F1 C4 #7 C5 11 1 41 0 110.157 5.104 0.006 0.023 0.300 C5 C4 #7 F1 41 1 11 0 110.157 5.104 0.024 0.094 0.300 F1 C4 #7 H8 11 1 5 0 108.436 0.539 0.006 0.004 0.452 H8 C4 #7 F1 5 1 11 0 108.436 0.539 0.001 0.000 0.003 C5 C4 #7 H8 41 1 5 0 111.141 2.237 0.024 0.016 0.118 H8 C4 #7 C5 5 1 41 0 111.141 2.237 0.001 0.001 0.093 C4 C5 #9 O3 1 41 32 0 114.776 0.087 0.024 0.003 0.503 O3 C5 #9 C4 32 41 1 0 114.776 0.087 0.014 0.003 0.943 C4 C5 #9 O4 1 41 32 0 115.814 1.125 0.024 0.035 0.503 O4 C5 #9 C4 32 41 1 0 115.814 1.125 -0.004 -0.012 0.943 O3 C5 #9 O4 32 41 32 0 127.965 -2.635 0.014 -0.061 0.652 O4 C5 #9 O3 32 41 32 0 127.965 -2.635 -0.004 0.019 0.652 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6715 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 O2 C2 #4 7 3 6 1 2.324 0.017 0.141 O1 C1 C2 O2 #3 7 3 1 6 -2.411 0.018 0.141 O2 C1 C2 O1 #2 6 3 1 7 2.194 0.015 0.141 C4 C5 O3 O4 #11 1 41 32 32 11.324 0.500 0.178 C4 C5 O4 O3 #10 1 41 32 32 -11.423 0.509 0.178 O3 C5 O4 C4 #7 32 41 32 1 13.070 0.667 0.178 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.7257 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #4 N1 #5 H3 3 1 34 36 0 -78.071 0.052 0.000 0.000 0.250 C1 C2 #4 N1 #5 H4 3 1 34 36 0 47.972 0.024 0.000 0.000 0.250 C1 C2 #4 N1 #5 H5 3 1 34 36 0 167.416 0.026 0.000 0.000 0.250 C1 C2 #4 C3 #6 C4 3 1 1 1 0 -166.414 0.010 0.066 -0.156 0.143 C1 C2 #4 C3 #6 H6 3 1 1 5 0 68.425 -0.125 -0.256 0.058 0.000 C1 C2 #4 C3 #6 H7 3 1 1 5 0 -47.586 -0.183 -0.256 0.058 0.000 O1 C1 #1 O2 #3 H1 7 3 6 24 0 1.071 1.606 1.662 6.152 -0.058 O1 C1 #1 C2 #4 N1 7 3 1 34 0 -2.561 0.399 0.000 0.400 0.400 O1 C1 #1 C2 #4 C3 7 3 1 1 0 -125.672 0.582 0.825 0.139 0.325 O1 C1 #1 C2 #4 H2 7 3 1 5 0 111.400 -0.718 0.659 -1.407 0.308 O2 C1 #1 C2 #4 N1 6 3 1 34 0 -179.906 0.000 0.000 0.400 0.300 O2 C1 #1 C2 #4 C3 6 3 1 1 0 56.983 -0.323 -0.117 -0.333 0.202 O2 C1 #1 C2 #4 H2 6 3 1 5 0 -65.945 -0.512 0.000 -0.624 0.330 C2 C1 #1 O2 #3 H1 1 3 6 24 0 178.512 0.002 -1.166 5.078 -0.545 C2 C3 #6 C4 #7 F1 1 1 1 11 0 50.216 0.949 0.593 0.662 1.120 C2 C3 #6 C4 #7 C5 1 1 1 41 0 -68.471 0.015 0.000 0.000 0.300 C2 C3 #6 C4 #7 H8 1 1 1 5 0 169.340 0.004 0.639 -0.630 0.264 N1 C2 #4 C3 #6 C4 34 1 1 1 0 71.952 0.129 -0.647 0.550 0.590 N1 C2 #4 C3 #6 H6 34 1 1 5 0 -53.209 0.222 0.692 -0.530 0.278 N1 C2 #4 C3 #6 H7 34 1 1 5 0 -169.221 0.009 0.692 -0.530 0.278 C3 C2 #4 N1 #5 H3 1 1 34 36 0 44.899 0.028 0.000 0.000 0.187 C3 C2 #4 N1 #5 H4 1 1 34 36 0 170.942 0.010 0.000 0.000 0.187 C3 C2 #4 N1 #5 H5 1 1 34 36 0 -69.613 0.012 0.000 0.000 0.187 C3 C4 #7 C5 #9 O3 1 1 41 32 0 77.893 1.207 0.000 1.263 0.000 C3 C4 #7 C5 #9 O4 1 1 41 32 0 -89.508 1.263 0.000 1.263 0.000 C4 C3 #6 C2 #4 H2 1 1 1 5 0 -46.427 0.241 0.639 -0.630 0.264 F1 C4 #7 C3 #6 H6 11 1 1 5 0 175.098 0.009 0.000 0.516 0.291 F1 C4 #7 C3 #6 H7 11 1 1 5 0 -69.675 0.472 0.000 0.516 0.291 F1 C4 #7 C5 #9 O3 11 1 41 32 0 -39.278 0.240 0.000 0.600 0.000 F1 C4 #7 C5 #9 O4 11 1 41 32 0 153.321 0.121 0.000 0.600 0.000 C5 C4 #7 C3 #6 H6 41 1 1 5 0 56.411 -0.001 0.000 0.000 -0.141 C5 C4 #7 C3 #6 H7 41 1 1 5 0 171.639 -0.007 0.000 0.000 -0.141 O3 C5 #9 C4 #7 H8 32 41 1 5 0 -159.485 -0.028 0.000 0.000 -0.106 O4 C5 #9 C4 #7 H8 32 41 1 5 0 33.114 -0.044 0.000 0.000 -0.106 H2 C2 #4 N1 #5 H3 5 1 34 36 0 167.064 0.029 0.000 0.000 0.259 H2 C2 #4 N1 #5 H4 5 1 34 36 0 -66.893 0.008 0.000 0.000 0.259 H2 C2 #4 N1 #5 H5 5 1 34 36 0 52.551 0.010 0.000 0.000 0.259 H2 C2 #4 C3 #6 H6 5 1 1 5 0 -171.588 -0.013 0.284 -1.386 0.314 H2 C2 #4 C3 #6 H7 5 1 1 5 0 72.400 -1.042 0.284 -1.386 0.314 H6 C3 #6 C4 #7 H8 5 1 1 5 0 -65.778 -0.945 0.284 -1.386 0.314 H7 C3 #6 C4 #7 H8 5 1 1 5 0 49.450 -0.543 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 3.1940 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -59.583 21.412 41.482 -20.070 -84.189 3.194 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #5 O1 #2 2.735 1.388 2.406 -1.018 43.480 3.717 0.070 N1 #5 O2 #3 3.689 -0.071 0.085 -0.156 36.935 3.742 0.071 C3 #6 O1 #2 3.532 -0.055 0.140 -0.196 0.000 3.747 0.067 C3 #6 O2 #3 2.941 0.607 1.287 -0.680 0.000 3.771 0.068 C4 #7 C1 #1 3.897 -0.067 0.083 -0.151 9.730 3.961 0.068 C4 #7 O2 #3 4.281 -0.046 0.013 -0.059 -11.663 3.771 0.068 C4 #7 N1 #5 3.160 0.354 0.915 -0.561 -15.488 3.914 0.070 F1 #8 C2 #4 2.811 0.461 0.979 -0.517 -16.690 3.604 0.052 F1 #8 N1 #5 3.561 -0.055 0.057 -0.112 26.668 3.568 0.055 C5 #9 C1 #1 4.510 -0.047 0.013 -0.060 43.482 3.984 0.068 C5 #9 C2 #4 3.066 0.683 1.396 -0.714 40.848 3.961 0.068 C5 #9 N1 #5 2.880 1.495 2.551 -1.056 -87.599 3.938 0.070 O3 #10 C2 #4 2.964 0.604 1.289 -0.685 -55.917 3.795 0.069 O3 #10 N1 #5 2.379 6.909 9.676 -2.767 104.936 3.767 0.072 O3 #10 C3 #6 3.022 0.444 1.049 -0.605 0.000 3.795 0.069 O3 #10 F1 #8 2.671 0.466 1.065 -0.599 28.006 3.374 0.066 O4 #11 C2 #4 3.967 -0.064 0.039 -0.103 -41.961 3.795 0.069 O4 #11 N1 #5 3.653 -0.070 0.107 -0.176 68.853 3.767 0.072 O4 #11 C3 #6 3.133 0.225 0.705 -0.480 0.000 3.795 0.069 O4 #11 F1 #8 3.468 -0.064 0.046 -0.110 21.660 3.374 0.066 H1 #12 O1 #2 2.250 -0.012 0.053 -0.065 -30.862 2.443 0.019 H1 #12 C2 #4 3.247 -0.033 0.037 -0.070 21.301 3.276 0.033 H2 #13 O1 #2 3.059 -0.027 0.087 -0.114 0.000 3.280 0.036 H2 #13 O2 #3 2.716 0.142 0.405 -0.262 0.000 3.325 0.035 H2 #13 C4 #7 2.759 0.324 0.638 -0.314 0.000 3.599 0.028 H2 #13 F1 #8 2.443 0.152 0.443 -0.291 0.000 2.981 0.040 H2 #13 C5 #9 3.359 -0.018 0.074 -0.092 0.000 3.633 0.027 H2 #13 O3 #10 3.042 -0.011 0.123 -0.134 0.000 3.368 0.034 H3 #14 C1 #1 2.863 0.023 0.188 -0.165 25.353 3.299 0.033 H3 #14 C3 #6 2.671 0.139 0.388 -0.249 0.000 3.276 0.033 H3 #14 C4 #7 3.386 -0.032 0.022 -0.053 10.178 3.276 0.033 H3 #14 C5 #9 2.905 0.008 0.158 -0.150 45.819 3.299 0.033 H4 #15 C1 #1 2.634 0.201 0.483 -0.282 27.517 3.299 0.033 H4 #15 O1 #2 2.540 -0.018 0.011 -0.029 -32.881 2.443 0.019 H4 #15 C3 #6 3.417 -0.031 0.019 -0.050 0.000 3.276 0.033 H4 #15 H2 #13 2.466 0.004 0.098 -0.095 0.000 2.792 0.021 H5 #16 C1 #1 3.374 -0.032 0.025 -0.057 21.571 3.299 0.033 H5 #16 C3 #6 2.795 0.046 0.231 -0.186 0.000 3.276 0.033 H5 #16 C4 #7 2.893 0.006 0.154 -0.149 11.881 3.276 0.033 H5 #16 C5 #9 2.266 1.412 2.151 -0.738 58.448 3.299 0.033 H5 #16 O3 #10 1.427 3.999 5.333 -1.334 -91.075 2.494 0.019 H5 #16 H2 #13 2.322 0.058 0.198 -0.140 0.000 2.792 0.021 H6 #17 C1 #1 2.850 0.225 0.490 -0.265 0.000 3.633 0.027 H6 #17 O1 #2 3.591 -0.029 0.011 -0.040 0.000 3.280 0.036 H6 #17 O2 #3 3.381 -0.035 0.028 -0.063 0.000 3.325 0.035 H6 #17 N1 #5 2.714 0.376 0.722 -0.347 0.000 3.563 0.030 H6 #17 F1 #8 3.294 -0.031 0.011 -0.041 0.000 2.981 0.040 H6 #17 C5 #9 2.679 0.532 0.927 -0.394 0.000 3.633 0.027 H6 #17 O3 #10 3.382 -0.034 0.033 -0.067 0.000 3.368 0.034 H6 #17 O4 #11 2.915 0.028 0.204 -0.177 0.000 3.368 0.034 H6 #17 H2 #13 3.097 -0.020 0.013 -0.033 0.000 2.970 0.022 H6 #17 H3 #14 2.446 0.009 0.109 -0.100 0.000 2.792 0.021 H7 #18 C1 #1 2.661 0.577 0.989 -0.411 0.000 3.633 0.027 H7 #18 O2 #3 2.528 0.458 0.874 -0.417 0.000 3.325 0.035 H7 #18 N1 #5 3.437 -0.028 0.047 -0.075 0.000 3.563 0.030 H7 #18 F1 #8 2.638 0.005 0.182 -0.177 0.000 2.981 0.040 H7 #18 C5 #9 3.405 -0.022 0.062 -0.084 0.000 3.633 0.027 H7 #18 H2 #13 2.603 0.008 0.110 -0.102 0.000 2.970 0.022 H8 #19 C2 #4 3.513 -0.028 0.038 -0.066 0.000 3.599 0.028 H8 #19 O3 #10 3.265 -0.033 0.051 -0.084 0.000 3.368 0.034 H8 #19 O4 #11 2.553 0.465 0.879 -0.414 0.000 3.368 0.034 H8 #19 H6 #17 2.574 0.016 0.126 -0.109 0.000 2.970 0.022 H8 #19 H7 #18 2.411 0.098 0.265 -0.167 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL 1,1,7,9-TETRANITRO-2,5-EPOXY-1,2,4,5-TETRAHYDRO-3,2- 981051418 New Structure Name/Conformational Index: KIRCAP RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 11 PI PAIR ON SP2-N 17 PI PAIR ON O OR S 12 SUBRING 1 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O2N O2 #2 O2N O3 #3 O2N O4 #4 O2N O5 #5 O2N O6 #6 O2N O7 #7 O2N O8 #8 O2N O9 #9 O=CO O10 #10 OC=O O11 #11 OR O12 #12 OR N1 #13 NO2 N2 #14 NO2 N3 #15 NO2 N4 #16 NO2 N5 #17 NR C1 #18 CR C2 #19 CB C3 #20 CB C4 #21 CB C5 #22 CB C6 #23 CB C7 #24 CB C8 #25 CR C9 #26 CR C10 #27 COO C11 #28 CR H1 #29 HC H2 #30 HC H3 #31 HC H4 #32 HC H5 #33 HC H6 #34 HC H7 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 32 O2 #2 32 O3 #3 32 O4 #4 32 O5 #5 32 O6 #6 32 O7 #7 32 O8 #8 32 O9 #9 7 O10 #10 6 O11 #11 6 O12 #12 6 N1 #13 45 N2 #14 45 N3 #15 45 N4 #16 45 N5 #17 8 C1 #18 1 C2 #19 37 C3 #20 37 C4 #21 37 C5 #22 37 C6 #23 37 C7 #24 37 C8 #25 1 C9 #26 1 C10 #27 3 C11 #28 1 H1 #29 5 H2 #30 5 H3 #31 5 H4 #32 5 H5 #33 5 H6 #34 5 H7 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 O6 #6 0.000 O7 #7 0.000 O8 #8 0.000 O9 #9 0.000 O10 #10 0.000 O11 #11 0.000 O12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 N4 #16 0.000 N5 #17 0.000 C1 #18 0.000 C2 #19 0.000 C3 #20 0.000 C4 #21 0.000 C5 #22 0.000 C6 #23 0.000 C7 #24 0.000 C8 #25 0.000 C9 #26 0.000 C10 #27 0.000 C11 #28 0.000 H1 #29 0.000 H2 #30 0.000 H3 #31 0.000 H4 #32 0.000 H5 #33 0.000 H6 #34 0.000 H7 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.520 O2 #2 -0.520 O3 #3 -0.520 O4 #4 -0.520 O5 #5 -0.520 O6 #6 -0.520 O7 #7 -0.520 O8 #8 -0.520 O9 #9 -0.570 O10 #10 -0.430 O11 #11 -0.180 O12 #12 -0.180 N1 #13 0.907 N2 #14 0.907 N3 #15 0.800 N4 #16 0.800 N5 #17 -0.470 C1 #18 0.894 C2 #19 -0.143 C3 #20 0.133 C4 #21 -0.150 C5 #22 0.133 C6 #23 -0.150 C7 #24 -0.143 C8 #25 0.423 C9 #26 0.341 C10 #27 0.659 C11 #28 0.280 H1 #29 0.150 H2 #30 0.150 H3 #31 0.000 H4 #32 0.000 H5 #33 0.000 H6 #34 0.000 H7 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 255.83496 Bond Stretching 11.83069 Angle Bending 26.38552 Out-of-Plane Bending 0.21183 Stretch-Bend 6.11164 Bond Torsion Rotatable Bonds 1.21357 Ring Bonds -0.06247 Total Torsion 1.15110 Nonbonded vdW Repulsion 124.55835 vdW Attraction -65.92599 Net vdW 58.63236 Electrostatic 151.51182 RMS gradient = 3.89E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #13 32 45 0 1.237 1.233 0.004 0.010 9.420 O2 #2 N1 #13 32 45 0 1.239 1.233 0.006 0.021 9.420 O3 #3 N2 #14 32 45 0 1.236 1.233 0.003 0.004 9.420 O4 #4 N2 #14 32 45 0 1.235 1.233 0.002 0.002 9.420 O5 #5 N3 #15 32 45 0 1.241 1.233 0.008 0.040 9.420 O6 #6 N3 #15 32 45 0 1.248 1.233 0.015 0.155 9.420 O7 #7 N4 #16 32 45 0 1.247 1.233 0.014 0.127 9.420 O8 #8 N4 #16 32 45 0 1.240 1.233 0.007 0.037 9.420 O9 #9 C10 #27 7 3 0 1.222 1.222 0.000 0.000 12.950 O10 #10 C10 #27 6 3 0 1.364 1.355 0.009 0.036 5.801 O10 #10 C11 #28 6 1 0 1.431 1.418 0.013 0.064 5.047 O11 #11 N5 #17 6 8 0 1.475 1.450 0.025 0.219 5.059 O11 #11 C8 #25 6 1 0 1.434 1.418 0.016 0.090 5.047 O12 #12 N5 #17 6 8 0 1.483 1.450 0.033 0.362 5.059 O12 #12 C9 #26 6 1 0 1.432 1.418 0.014 0.070 5.047 N1 #13 C5 #22 45 37 0 1.470 1.431 0.039 0.476 4.705 N2 #14 C3 #20 45 37 0 1.475 1.431 0.044 0.603 4.705 N3 #15 C1 #18 45 1 0 1.534 1.480 0.054 0.735 3.844 N4 #16 C1 #18 45 1 0 1.528 1.480 0.048 0.576 3.844 N5 #17 C1 #18 8 1 0 1.525 1.451 0.074 1.748 5.084 C1 #18 C2 #19 1 37 0 1.563 1.486 0.077 1.817 4.957 C2 #19 C3 #20 37 37 0 1.424 1.374 0.050 0.893 5.573 C2 #19 C7 #24 37 37 0 1.441 1.374 0.067 1.564 5.573 C3 #20 C4 #21 37 37 0 1.411 1.374 0.037 0.513 5.573 C4 #21 C5 #22 37 37 0 1.398 1.374 0.024 0.223 5.573 C4 #21 H1 #29 37 5 0 1.092 1.084 0.008 0.021 5.306 C5 #22 C6 #23 37 37 0 1.398 1.374 0.024 0.219 5.573 C6 #23 C7 #24 37 37 0 1.404 1.374 0.030 0.347 5.573 C6 #23 H2 #30 37 5 0 1.091 1.084 0.007 0.018 5.306 C7 #24 C8 #25 37 1 0 1.533 1.486 0.047 0.713 4.957 C8 #25 C9 #26 1 1 0 1.512 1.508 0.004 0.004 4.258 C8 #25 H3 #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #26 C10 #27 1 3 0 1.512 1.492 0.020 0.116 4.190 C9 #26 H4 #32 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #28 H5 #33 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #28 H6 #34 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #28 H7 #35 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 11.8307 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C10 O10 #10 C11 3 6 1 0 114.061 108.055 6.006 0.699 0.923 N5 O11 #11 C8 8 6 1 0 102.736 105.422 -2.686 0.262 1.629 N5 O12 #12 C9 8 6 1 0 105.587 105.422 0.165 0.001 1.629 O1 N1 #13 O2 32 45 32 0 125.058 128.036 -2.978 0.291 1.467 O1 N1 #13 C5 32 45 37 0 117.640 117.857 -0.217 0.001 1.298 O2 N1 #13 C5 32 45 37 0 117.302 117.857 -0.555 0.009 1.298 O3 N2 #14 O4 32 45 32 0 125.135 128.036 -2.901 0.276 1.467 O3 N2 #14 C3 32 45 37 0 117.936 117.857 0.079 0.000 1.298 O4 N2 #14 C3 32 45 37 0 116.928 117.857 -0.929 0.025 1.298 O5 N3 #15 O6 32 45 32 0 122.880 128.036 -5.156 0.886 1.467 O5 N3 #15 C1 32 45 1 0 120.414 118.182 2.232 0.136 1.260 O6 N3 #15 C1 32 45 1 0 116.599 118.182 -1.583 0.070 1.260 O7 N4 #16 O8 32 45 32 0 122.942 128.036 -5.094 0.864 1.467 O7 N4 #16 C1 32 45 1 0 116.487 118.182 -1.695 0.080 1.260 O8 N4 #16 C1 32 45 1 0 120.489 118.182 2.307 0.145 1.260 O11 N5 #17 O12 6 8 6 0 105.691 107.296 -1.605 0.101 1.776 O11 N5 #17 C1 6 8 1 0 104.385 102.829 1.556 0.068 1.297 O12 N5 #17 C1 6 8 1 0 107.065 102.829 4.236 0.495 1.297 N3 C1 #18 N4 45 1 45 0 111.163 102.088 9.075 2.352 1.391 N3 C1 #18 N5 45 1 8 0 102.741 96.139 6.602 1.443 1.583 N3 C1 #18 C2 45 1 37 0 111.929 102.800 9.129 2.154 1.259 N4 C1 #18 N5 45 1 8 0 103.552 96.139 7.413 1.808 1.583 N4 C1 #18 C2 45 1 37 0 114.382 102.800 11.582 3.403 1.259 N5 C1 #18 C2 8 1 37 0 112.167 110.992 1.175 0.033 1.090 C1 C2 #19 C3 1 37 37 0 126.274 120.419 5.855 0.579 0.803 C1 C2 #19 C7 1 37 37 0 116.550 120.419 -3.869 0.271 0.803 C3 C2 #19 C7 37 37 37 0 117.155 119.977 -2.822 0.119 0.669 N2 C3 #20 C2 45 37 37 0 122.885 112.337 10.548 2.517 1.114 N2 C3 #20 C4 45 37 37 0 116.026 112.337 3.689 0.324 1.114 C2 C3 #20 C4 37 37 37 0 121.084 119.977 1.107 0.018 0.669 C3 C4 #21 C5 37 37 37 0 120.046 119.977 0.069 0.000 0.669 C3 C4 #21 H1 37 37 5 0 120.291 120.571 -0.280 0.001 0.563 C5 C4 #21 H1 37 37 5 0 119.663 120.571 -0.908 0.010 0.563 N1 C5 #22 C4 45 37 37 0 119.892 112.337 7.555 1.321 1.114 N1 C5 #22 C6 45 37 37 0 119.444 112.337 7.107 1.172 1.114 C4 C5 #22 C6 37 37 37 0 120.664 119.977 0.687 0.007 0.669 C5 C6 #23 C7 37 37 37 0 119.884 119.977 -0.093 0.000 0.669 C5 C6 #23 H2 37 37 5 0 120.210 120.571 -0.361 0.002 0.563 C7 C6 #23 H2 37 37 5 0 119.906 120.571 -0.665 0.005 0.563 C2 C7 #24 C6 37 37 37 0 121.150 119.977 1.173 0.020 0.669 C2 C7 #24 C8 37 37 1 0 119.930 120.419 -0.489 0.004 0.803 C6 C7 #24 C8 37 37 1 0 118.902 120.419 -1.517 0.041 0.803 O11 C8 #25 C7 6 1 37 0 105.465 107.978 -2.513 0.124 0.878 O11 C8 #25 C9 6 1 1 0 100.580 108.133 -7.553 1.306 0.992 O11 C8 #25 H3 6 1 5 0 109.602 108.577 1.025 0.018 0.781 C7 C8 #25 C9 37 1 1 0 114.341 108.617 5.724 0.521 0.756 C7 C8 #25 H3 37 1 5 0 111.863 109.491 2.372 0.076 0.627 C9 C8 #25 H3 1 1 5 0 113.928 110.549 3.379 0.155 0.636 O12 C9 #26 C8 6 1 1 0 102.696 108.133 -5.437 0.667 0.992 O12 C9 #26 C10 6 1 3 0 113.265 104.112 9.153 0.908 0.528 O12 C9 #26 H4 6 1 5 0 107.005 108.577 -1.572 0.043 0.781 C8 C9 #26 C10 1 1 3 0 111.750 107.517 4.233 0.296 0.777 C8 C9 #26 H4 1 1 5 0 112.581 110.549 2.032 0.057 0.636 C10 C9 #26 H4 3 1 5 0 109.368 108.385 0.983 0.014 0.650 O9 C10 #27 O10 7 3 6 0 124.991 124.425 0.566 0.008 1.155 O9 C10 #27 C9 7 3 1 0 125.154 124.410 0.744 0.011 0.938 O10 C10 #27 C9 6 3 1 0 109.838 109.716 0.122 0.000 1.043 O10 C11 #28 H5 6 1 5 0 110.487 108.577 1.910 0.062 0.781 O10 C11 #28 H6 6 1 5 0 107.988 108.577 -0.589 0.006 0.781 O10 C11 #28 H7 6 1 5 0 110.317 108.577 1.740 0.051 0.781 H5 C11 #28 H6 5 1 5 0 108.544 108.836 -0.292 0.001 0.516 H5 C11 #28 H7 5 1 5 0 110.885 108.836 2.049 0.047 0.516 H6 C11 #28 H7 5 1 5 0 108.533 108.836 -0.303 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 26.3855 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C10 O10 #10 C11 3 6 1 0 114.061 6.006 0.009 0.036 0.252 C11 O10 #10 C10 1 6 3 0 114.061 6.006 0.013 -0.031 -0.153 N5 O11 #11 C8 8 6 1 0 102.736 -2.686 0.025 -0.051 0.300 C8 O11 #11 N5 1 6 8 0 102.736 -2.686 0.016 -0.032 0.300 N5 O12 #12 C9 8 6 1 0 105.587 0.165 0.033 0.004 0.300 C9 O12 #12 N5 1 6 8 0 105.587 0.165 0.014 0.002 0.300 O1 N1 #13 O2 32 45 32 0 125.058 -2.978 0.004 -0.009 0.300 O2 N1 #13 O1 32 45 32 0 125.058 -2.978 0.006 -0.013 0.300 O1 N1 #13 C5 32 45 37 0 117.640 -0.217 0.004 -0.001 0.300 C5 N1 #13 O1 37 45 32 0 117.640 -0.217 0.039 -0.006 0.300 O2 N1 #13 C5 32 45 37 0 117.302 -0.555 0.006 -0.002 0.300 C5 N1 #13 O2 37 45 32 0 117.302 -0.555 0.039 -0.016 0.300 O3 N2 #14 O4 32 45 32 0 125.135 -2.901 0.003 -0.006 0.300 O4 N2 #14 O3 32 45 32 0 125.135 -2.901 0.002 -0.004 0.300 O3 N2 #14 C3 32 45 37 0 117.936 0.079 0.003 0.000 0.300 C3 N2 #14 O3 37 45 32 0 117.936 0.079 0.044 0.003 0.300 O4 N2 #14 C3 32 45 37 0 116.928 -0.929 0.002 -0.001 0.300 C3 N2 #14 O4 37 45 32 0 116.928 -0.929 0.044 -0.031 0.300 O5 N3 #15 O6 32 45 32 0 122.880 -5.156 0.008 -0.030 0.300 O6 N3 #15 O5 32 45 32 0 122.880 -5.156 0.015 -0.060 0.300 O5 N3 #15 C1 32 45 1 0 120.414 2.232 0.008 0.013 0.300 C1 N3 #15 O5 1 45 32 0 120.414 2.232 0.054 0.092 0.300 O6 N3 #15 C1 32 45 1 0 116.599 -1.583 0.015 -0.018 0.300 C1 N3 #15 O6 1 45 32 0 116.599 -1.583 0.054 -0.065 0.300 O7 N4 #16 O8 32 45 32 0 122.942 -5.094 0.014 -0.053 0.300 O8 N4 #16 O7 32 45 32 0 122.942 -5.094 0.007 -0.029 0.300 O7 N4 #16 C1 32 45 1 0 116.487 -1.695 0.014 -0.018 0.300 C1 N4 #16 O7 1 45 32 0 116.487 -1.695 0.048 -0.061 0.300 O8 N4 #16 C1 32 45 1 0 120.489 2.307 0.007 0.013 0.300 C1 N4 #16 O8 1 45 32 0 120.489 2.307 0.048 0.083 0.300 O11 N5 #17 O12 6 8 6 0 105.691 -1.605 0.025 -0.030 0.300 O12 N5 #17 O11 6 8 6 0 105.691 -1.605 0.033 -0.039 0.300 O11 N5 #17 C1 6 8 1 0 104.385 1.556 0.025 0.035 0.354 C1 N5 #17 O11 1 8 6 0 104.385 1.556 0.074 0.062 0.212 O12 N5 #17 C1 6 8 1 0 107.065 4.236 0.033 0.123 0.354 C1 N5 #17 O12 1 8 6 0 107.065 4.236 0.074 0.168 0.212 N3 C1 #18 N4 45 1 45 0 111.163 9.075 0.054 0.372 0.300 N4 C1 #18 N3 45 1 45 0 111.163 9.075 0.048 0.327 0.300 N3 C1 #18 N5 45 1 8 0 102.741 6.602 0.054 0.271 0.300 N5 C1 #18 N3 8 1 45 0 102.741 6.602 0.074 0.370 0.300 N3 C1 #18 C2 45 1 37 0 111.929 9.129 0.054 0.374 0.300 C2 C1 #18 N3 37 1 45 0 111.929 9.129 0.077 0.529 0.300 N4 C1 #18 N5 45 1 8 0 103.552 7.413 0.048 0.267 0.300 N5 C1 #18 N4 8 1 45 0 103.552 7.413 0.074 0.415 0.300 N4 C1 #18 C2 45 1 37 0 114.382 11.582 0.048 0.418 0.300 C2 C1 #18 N4 37 1 45 0 114.382 11.582 0.077 0.672 0.300 N5 C1 #18 C2 8 1 37 0 112.167 1.175 0.074 0.066 0.300 C2 C1 #18 N5 37 1 8 0 112.167 1.175 0.077 0.068 0.300 C1 C2 #19 C3 1 37 37 0 126.274 5.855 0.077 0.549 0.485 C3 C2 #19 C1 37 37 1 0 126.274 5.855 0.050 0.227 0.311 C1 C2 #19 C7 1 37 37 0 116.550 -3.869 0.077 -0.363 0.485 C7 C2 #19 C1 37 37 1 0 116.550 -3.869 0.067 -0.202 0.311 C3 C2 #19 C7 37 37 37 0 117.155 -2.822 0.050 0.144 -0.411 C7 C2 #19 C3 37 37 37 0 117.155 -2.822 0.067 0.194 -0.411 N2 C3 #20 C2 45 37 37 0 122.885 10.548 0.044 0.351 0.300 C2 C3 #20 N2 37 37 45 0 122.885 10.548 0.050 0.394 0.300 N2 C3 #20 C4 45 37 37 0 116.026 3.689 0.044 0.123 0.300 C4 C3 #20 N2 37 37 45 0 116.026 3.689 0.037 0.103 0.300 C2 C3 #20 C4 37 37 37 0 121.084 1.107 0.050 -0.057 -0.411 C4 C3 #20 C2 37 37 37 0 121.084 1.107 0.037 -0.042 -0.411 C3 C4 #21 C5 37 37 37 0 120.046 0.069 0.037 -0.003 -0.411 C5 C4 #21 C3 37 37 37 0 120.046 0.069 0.024 -0.002 -0.411 C3 C4 #21 H1 37 37 5 0 120.291 -0.280 0.037 -0.007 0.250 H1 C4 #21 C3 5 37 37 0 120.291 -0.280 0.008 -0.001 0.279 C5 C4 #21 H1 37 37 5 0 119.663 -0.908 0.024 -0.014 0.250 H1 C4 #21 C5 5 37 37 0 119.663 -0.908 0.008 -0.005 0.279 N1 C5 #22 C4 45 37 37 0 119.892 7.555 0.039 0.222 0.300 C4 C5 #22 N1 37 37 45 0 119.892 7.555 0.024 0.137 0.300 N1 C5 #22 C6 45 37 37 0 119.444 7.107 0.039 0.209 0.300 C6 C5 #22 N1 37 37 45 0 119.444 7.107 0.024 0.128 0.300 C4 C5 #22 C6 37 37 37 0 120.664 0.687 0.024 -0.017 -0.411 C6 C5 #22 C4 37 37 37 0 120.664 0.687 0.024 -0.017 -0.411 C5 C6 #23 C7 37 37 37 0 119.884 -0.093 0.024 0.002 -0.411 C7 C6 #23 C5 37 37 37 0 119.884 -0.093 0.030 0.003 -0.411 C5 C6 #23 H2 37 37 5 0 120.210 -0.361 0.024 -0.005 0.250 H2 C6 #23 C5 5 37 37 0 120.210 -0.361 0.007 -0.002 0.279 C7 C6 #23 H2 37 37 5 0 119.906 -0.665 0.030 -0.013 0.250 H2 C6 #23 C7 5 37 37 0 119.906 -0.665 0.007 -0.003 0.279 C2 C7 #24 C6 37 37 37 0 121.150 1.173 0.067 -0.081 -0.411 C6 C7 #24 C2 37 37 37 0 121.150 1.173 0.030 -0.037 -0.411 C2 C7 #24 C8 37 37 1 0 119.930 -0.489 0.067 -0.025 0.311 C8 C7 #24 C2 1 37 37 0 119.930 -0.489 0.047 -0.028 0.485 C6 C7 #24 C8 37 37 1 0 118.902 -1.517 0.030 -0.036 0.311 C8 C7 #24 C6 1 37 37 0 118.902 -1.517 0.047 -0.087 0.485 O11 C8 #25 C7 6 1 37 0 105.465 -2.513 0.016 -0.031 0.310 C7 C8 #25 O11 37 1 6 0 105.465 -2.513 0.047 -0.047 0.160 O11 C8 #25 C9 6 1 1 0 100.580 -7.553 0.016 -0.127 0.417 C9 C8 #25 O11 1 1 6 0 100.580 -7.553 0.004 -0.013 0.173 O11 C8 #25 H3 6 1 5 0 109.602 1.025 0.016 0.018 0.436 H3 C8 #25 O11 5 1 6 0 109.602 1.025 0.001 0.000 0.013 C7 C8 #25 C9 37 1 1 0 114.341 5.724 0.047 0.175 0.260 C9 C8 #25 C7 1 1 37 0 114.341 5.724 0.004 0.008 0.152 C7 C8 #25 H3 37 1 5 0 111.863 2.372 0.047 0.080 0.287 H3 C8 #25 C7 5 1 37 0 111.863 2.372 0.001 0.001 0.074 C9 C8 #25 H3 1 1 5 0 113.928 3.379 0.004 0.007 0.227 H3 C8 #25 C9 5 1 1 0 113.928 3.379 0.001 0.001 0.070 O12 C9 #26 C8 6 1 1 0 102.696 -5.437 0.014 -0.080 0.417 C8 C9 #26 O12 1 1 6 0 102.696 -5.437 0.004 -0.009 0.173 O12 C9 #26 C10 6 1 3 0 113.265 9.153 0.014 0.148 0.456 C10 C9 #26 O12 3 1 6 0 113.265 9.153 0.020 -0.017 -0.036 O12 C9 #26 H4 6 1 5 0 107.005 -1.572 0.014 -0.024 0.436 H4 C9 #26 O12 5 1 6 0 107.005 -1.572 0.003 0.000 0.013 C8 C9 #26 C10 1 1 3 0 111.750 4.233 0.004 0.009 0.211 C10 C9 #26 C8 3 1 1 0 111.750 4.233 0.020 0.020 0.092 C8 C9 #26 H4 1 1 5 0 112.581 2.032 0.004 0.004 0.227 H4 C9 #26 C8 5 1 1 0 112.581 2.032 0.003 0.001 0.070 C10 C9 #26 H4 3 1 5 0 109.368 0.983 0.020 0.008 0.157 H4 C9 #26 C10 5 1 3 0 109.368 0.983 0.003 0.001 0.115 O9 C10 #27 O10 7 3 6 0 124.991 0.566 0.000 0.000 0.578 O10 C10 #27 O9 6 3 7 0 124.991 0.566 0.009 0.007 0.494 O9 C10 #27 C9 7 3 1 0 125.154 0.744 0.000 0.000 0.856 C9 C10 #27 O9 1 3 7 0 125.154 0.744 0.020 0.006 0.154 O10 C10 #27 C9 6 3 1 0 109.838 0.122 0.009 0.002 0.732 C9 C10 #27 O10 1 3 6 0 109.838 0.122 0.020 0.002 0.338 O10 C11 #28 H5 6 1 5 0 110.487 1.910 0.013 0.028 0.436 H5 C11 #28 O10 5 1 6 0 110.487 1.910 0.001 0.000 0.013 O10 C11 #28 H6 6 1 5 0 107.988 -0.589 0.013 -0.009 0.436 H6 C11 #28 O10 5 1 6 0 107.988 -0.589 0.000 0.000 0.013 O10 C11 #28 H7 6 1 5 0 110.317 1.740 0.013 0.026 0.436 H7 C11 #28 O10 5 1 6 0 110.317 1.740 0.001 0.000 0.013 H5 C11 #28 H6 5 1 5 0 108.544 -0.292 0.001 0.000 0.115 H6 C11 #28 H5 5 1 5 0 108.544 -0.292 0.000 0.000 0.115 H5 C11 #28 H7 5 1 5 0 110.885 2.049 0.001 0.001 0.115 H7 C11 #28 H5 5 1 5 0 110.885 2.049 0.001 0.001 0.115 H6 C11 #28 H7 5 1 5 0 108.533 -0.303 0.000 0.000 0.115 H7 C11 #28 H6 5 1 5 0 108.533 -0.303 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 6.1116 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 O2 C5 #22 32 45 32 37 0.127 0.000 0.150 O1 N1 C5 O2 #2 32 45 37 32 -0.117 0.000 0.150 O2 N1 C5 O1 #1 32 45 37 32 0.117 0.000 0.150 O3 N2 O4 C3 #20 32 45 32 37 -0.369 0.000 0.150 O3 N2 C3 O4 #4 32 45 37 32 0.341 0.000 0.150 O4 N2 C3 O3 #3 32 45 37 32 -0.338 0.000 0.150 O5 N3 O6 C1 #18 32 45 32 1 3.346 0.037 0.150 O5 N3 C1 O6 #6 32 45 1 32 -3.259 0.035 0.150 O6 N3 C1 O5 #5 32 45 1 32 3.143 0.032 0.150 O7 N4 O8 C1 #18 32 45 32 1 2.928 0.028 0.150 O7 N4 C1 O8 #8 32 45 1 32 -2.746 0.025 0.150 O8 N4 C1 O7 #7 32 45 1 32 2.852 0.027 0.150 O11 N5 O12 C1 #18 6 8 6 1 -63.288 0.000 0.000 O11 N5 C1 O12 #12 6 8 1 6 62.601 0.000 0.000 O12 N5 C1 O11 #11 6 8 1 6 -64.106 0.000 0.000 C1 C2 C3 C7 #24 1 37 37 37 1.537 0.002 0.040 C1 C2 C7 C3 #20 1 37 37 37 -1.385 0.002 0.040 C3 C2 C7 C1 #18 37 37 37 1 1.393 0.002 0.040 N2 C3 C2 C4 #21 45 37 37 37 -0.741 0.000 0.035 N2 C3 C4 C2 #19 45 37 37 37 0.693 0.000 0.035 C2 C3 C4 N2 #14 37 37 37 45 -0.727 0.000 0.035 C3 C4 C5 H1 #29 37 37 37 5 -0.192 0.000 0.015 C3 C4 H1 C5 #22 37 37 5 37 0.192 0.000 0.015 C5 C4 H1 C3 #20 37 37 5 37 -0.191 0.000 0.015 N1 C5 C4 C6 #23 45 37 37 37 -0.097 0.000 0.035 N1 C5 C6 C4 #21 45 37 37 37 0.097 0.000 0.035 C4 C5 C6 N1 #13 37 37 37 45 -0.098 0.000 0.035 C5 C6 C7 H2 #30 37 37 37 5 0.000 0.000 0.015 C5 C6 H2 C7 #24 37 37 5 37 0.000 0.000 0.015 C7 C6 H2 C5 #22 37 37 5 37 0.000 0.000 0.015 C2 C7 C6 C8 #25 37 37 37 1 -1.339 0.002 0.040 C2 C7 C8 C6 #23 37 37 1 37 1.322 0.002 0.040 C6 C7 C8 C2 #19 37 37 1 37 -1.309 0.002 0.040 O9 C10 O10 C9 #26 7 3 6 1 1.334 0.006 0.141 O9 C10 C9 O10 #10 7 3 1 6 -1.337 0.006 0.141 O10 C10 C9 O9 #9 6 3 1 7 1.162 0.004 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2118 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #13 C5 #22 C4 32 45 37 37 0 -10.181 0.056 0.000 1.800 0.000 O1 N1 #13 C5 #22 C6 32 45 37 37 0 169.708 0.057 0.000 1.800 0.000 O2 N1 #13 C5 #22 C4 32 45 37 37 0 169.951 0.055 0.000 1.800 0.000 O2 N1 #13 C5 #22 C6 32 45 37 37 0 -10.160 0.056 0.000 1.800 0.000 O3 N2 #14 C3 #20 C2 32 45 37 37 0 158.808 0.235 0.000 1.800 0.000 O3 N2 #14 C3 #20 C4 32 45 37 37 0 -22.017 0.253 0.000 1.800 0.000 O4 N2 #14 C3 #20 C2 32 45 37 37 0 -21.575 0.243 0.000 1.800 0.000 O4 N2 #14 C3 #20 C4 32 45 37 37 0 157.600 0.261 0.000 1.800 0.000 O5 N3 #15 C1 #18 N4 32 45 1 45 0 -43.709 0.017 0.000 0.000 0.100 O5 N3 #15 C1 #18 N5 32 45 1 8 0 66.481 0.003 0.000 0.000 0.100 O5 N3 #15 C1 #18 C2 32 45 1 37 0 -172.986 0.003 0.000 0.000 0.100 O6 N3 #15 C1 #18 N4 32 45 1 45 0 139.935 0.075 0.000 0.000 0.100 O6 N3 #15 C1 #18 N5 32 45 1 8 0 -109.874 0.093 0.000 0.000 0.100 O6 N3 #15 C1 #18 C2 32 45 1 37 0 10.659 0.092 0.000 0.000 0.100 O7 N4 #16 C1 #18 N3 32 45 1 45 0 -139.079 0.077 0.000 0.000 0.100 O7 N4 #16 C1 #18 N5 32 45 1 8 0 111.253 0.095 0.000 0.000 0.100 O7 N4 #16 C1 #18 C2 32 45 1 37 0 -11.116 0.092 0.000 0.000 0.100 O8 N4 #16 C1 #18 N3 32 45 1 45 0 44.108 0.016 0.000 0.000 0.100 O8 N4 #16 C1 #18 N5 32 45 1 8 0 -65.561 0.002 0.000 0.000 0.100 O8 N4 #16 C1 #18 C2 32 45 1 37 0 172.071 0.004 0.000 0.000 0.100 O9 C10 #27 O10 #10 C11 7 3 6 1 0 1.547 -0.246 0.682 7.184 -0.935 O9 C10 #27 C9 #26 O12 7 3 1 6 0 -3.976 -0.529 -0.395 0.730 -0.139 O9 C10 #27 C9 #26 C8 7 3 1 1 0 111.434 0.691 0.825 0.139 0.325 O9 C10 #27 C9 #26 H4 7 3 1 5 0 -123.223 -0.530 0.659 -1.407 0.308 O10 C10 #27 C9 #26 O12 6 3 1 6 0 177.445 0.003 0.447 0.652 0.318 O10 C10 #27 C9 #26 C8 6 3 1 1 0 -67.144 -0.357 -0.117 -0.333 0.202 O10 C10 #27 C9 #26 H4 6 3 1 5 0 58.198 -0.450 0.000 -0.624 0.330 O11 N5 #17 O12 #12 C9 6 8 6 1 5 -0.595 0.274 0.000 0.000 0.274 O11 N5 #17 C1 #18 N3 6 8 1 45 0 72.267 -0.222 0.000 -0.300 0.500 O11 N5 #17 C1 #18 N4 6 8 1 45 0 -171.933 0.016 0.000 -0.300 0.500 O11 N5 #17 C1 #18 C2 6 8 1 37 0 -48.102 -0.119 0.000 -0.300 0.500 O11 C8 #25 C7 #24 C2 6 1 37 37 0 33.597 0.061 0.000 0.000 0.150 O11 C8 #25 C7 #24 C6 6 1 37 37 0 -147.913 0.083 0.000 0.000 0.150 O11 C8 #25 C9 #26 O12 6 1 1 6 5 -45.727 -0.048 0.313 -1.035 1.631 O11 C8 #25 C9 #26 C10 6 1 1 3 0 -167.449 -0.009 -0.679 -0.029 0.000 O11 C8 #25 C9 #26 H4 6 1 1 5 0 69.004 0.505 -0.654 1.072 0.279 O12 N5 #17 O11 #11 C8 6 8 6 1 5 -28.433 0.148 0.000 0.000 0.274 O12 N5 #17 C1 #18 N3 6 8 1 45 0 -175.969 0.004 0.000 -0.300 0.500 O12 N5 #17 C1 #18 N4 6 8 1 45 0 -60.168 -0.226 0.000 -0.300 0.500 O12 N5 #17 C1 #18 C2 6 8 1 37 0 63.662 -0.236 0.000 -0.300 0.500 O12 C9 #26 C8 #25 C7 6 1 1 37 0 66.744 0.009 0.000 0.000 0.300 O12 C9 #26 C8 #25 H3 6 1 1 5 0 -162.873 0.131 -0.654 1.072 0.279 N1 C5 #22 C4 #21 C3 45 37 37 37 0 -179.578 0.000 0.000 7.000 0.000 N1 C5 #22 C4 #21 H1 45 37 37 5 0 0.642 0.001 0.000 7.000 0.000 N1 C5 #22 C6 #23 C7 45 37 37 37 0 179.511 0.001 0.000 7.000 0.000 N1 C5 #22 C6 #23 H2 45 37 37 5 0 -0.473 0.000 0.000 7.000 0.000 N2 C3 #20 C2 #19 C1 45 37 37 1 0 -0.588 0.001 0.000 7.000 0.000 N2 C3 #20 C2 #19 C7 45 37 37 37 0 177.684 0.011 0.000 7.000 0.000 N2 C3 #20 C4 #21 C5 45 37 37 37 0 -178.662 0.004 0.000 7.000 0.000 N2 C3 #20 C4 #21 H1 45 37 37 5 0 1.116 0.003 0.000 7.000 0.000 N3 C1 #18 C2 #19 C3 45 1 37 37 0 72.976 0.022 0.000 0.000 0.200 N3 C1 #18 C2 #19 C7 45 1 37 37 0 -105.306 0.172 0.000 0.000 0.200 N4 C1 #18 C2 #19 C3 45 1 37 37 0 -54.597 0.004 0.000 0.000 0.200 N4 C1 #18 C2 #19 C7 45 1 37 37 0 127.122 0.193 0.000 0.000 0.200 N5 O11 #11 C8 #25 C7 8 6 1 37 0 -74.378 0.027 0.000 0.000 0.200 N5 O11 #11 C8 #25 C9 8 6 1 1 5 44.747 -0.039 0.000 -0.200 0.400 N5 O11 #11 C8 #25 H3 8 6 1 5 0 165.045 0.029 0.000 0.000 0.200 N5 O12 #12 C9 #26 C8 8 6 1 1 5 27.776 0.180 0.000 -0.200 0.400 N5 O12 #12 C9 #26 C10 8 6 1 3 0 148.461 0.108 0.000 0.000 0.200 N5 O12 #12 C9 #26 H4 8 6 1 5 0 -90.943 0.105 0.000 0.000 0.200 N5 C1 #18 C2 #19 C3 8 1 37 37 0 -172.143 0.008 0.000 0.000 0.200 N5 C1 #18 C2 #19 C7 8 1 37 37 0 9.576 0.188 0.000 0.000 0.200 C1 N5 #17 O11 #11 C8 1 8 6 1 0 84.318 -0.771 0.900 -1.100 -0.500 C1 N5 #17 O12 #12 C9 1 8 6 1 0 -111.460 -1.143 0.900 -1.100 -0.500 C1 C2 #19 C3 #20 C4 1 37 37 37 0 -179.722 0.000 0.000 7.000 0.000 C1 C2 #19 C7 #24 C6 1 37 37 37 0 179.826 0.000 0.000 7.000 0.000 C1 C2 #19 C7 #24 C8 1 37 37 1 0 -1.719 0.006 0.000 7.000 0.000 C2 C3 #20 C4 #21 C5 37 37 37 37 0 0.529 0.001 0.000 7.000 0.000 C2 C3 #20 C4 #21 H1 37 37 37 5 0 -179.693 0.000 0.000 7.000 0.000 C2 C7 #24 C6 #23 C5 37 37 37 37 0 -0.385 0.000 0.000 7.000 0.000 C2 C7 #24 C6 #23 H2 37 37 37 5 0 179.599 0.000 0.000 7.000 0.000 C2 C7 #24 C8 #25 C9 37 37 1 1 0 -75.930 0.422 0.000 0.449 0.000 C2 C7 #24 C8 #25 H3 37 37 1 5 0 152.681 0.080 0.000 -0.420 0.391 C3 C2 #19 C7 #24 C6 37 37 37 37 0 1.383 0.004 0.000 7.000 0.000 C3 C2 #19 C7 #24 C8 37 37 37 1 0 179.838 0.000 0.000 7.000 0.000 C3 C4 #21 C5 #22 C6 37 37 37 37 0 0.535 0.001 0.000 7.000 0.000 C4 C3 #20 C2 #19 C7 37 37 37 37 0 -1.450 0.004 0.000 7.000 0.000 C4 C5 #22 C6 #23 C7 37 37 37 37 0 -0.602 0.001 0.000 7.000 0.000 C4 C5 #22 C6 #23 H2 37 37 37 5 0 179.415 0.001 0.000 7.000 0.000 C5 C6 #23 C7 #24 C8 37 37 37 1 0 -178.856 0.003 0.000 7.000 0.000 C6 C5 #22 C4 #21 H1 37 37 37 5 0 -179.244 0.001 0.000 7.000 0.000 C6 C7 #24 C8 #25 C9 37 37 1 1 0 102.560 0.428 0.000 0.449 0.000 C6 C7 #24 C8 #25 H3 37 37 1 5 0 -28.829 0.110 0.000 -0.420 0.391 C7 C8 #25 C9 #26 C10 37 1 1 3 0 -54.978 0.005 0.000 0.000 0.300 C7 C8 #25 C9 #26 H4 37 1 1 5 0 -178.525 0.001 0.000 0.000 0.389 C8 C7 #24 C6 #23 H2 1 37 37 5 0 1.128 0.003 0.000 7.000 0.000 C9 C10 #27 O10 #10 C11 1 3 6 1 0 -179.872 0.000 -1.244 5.482 0.365 C10 O10 #10 C11 #28 H5 3 6 1 5 0 60.309 0.428 0.572 0.000 -0.304 C10 O10 #10 C11 #28 H6 3 6 1 5 0 178.882 0.000 0.572 0.000 -0.304 C10 O10 #10 C11 #28 H7 3 6 1 5 0 -62.657 0.416 0.572 0.000 -0.304 C10 C9 #26 C8 #25 H3 3 1 1 5 0 75.405 -0.106 -0.256 0.058 0.000 H3 C8 #25 C9 #26 H4 5 1 1 5 0 -48.142 -0.503 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 1.1511 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 211.358 58.632 124.558 -65.926 151.512 1.214 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O5 #5 O4 #4 3.443 -0.068 0.144 -0.211 25.704 3.620 0.076 O6 #6 O4 #4 2.929 0.370 0.973 -0.603 30.139 3.620 0.076 O7 #7 O3 #3 3.737 -0.073 0.051 -0.124 23.709 3.620 0.076 O7 #7 O4 #4 2.946 0.332 0.913 -0.581 29.970 3.620 0.076 O7 #7 O5 #5 4.076 -0.054 0.016 -0.070 21.765 3.620 0.076 O8 #8 O4 #4 3.465 -0.070 0.133 -0.203 25.547 3.620 0.076 O8 #8 O5 #5 2.692 1.324 2.360 -1.036 32.741 3.620 0.076 O8 #8 O6 #6 4.083 -0.053 0.016 -0.069 21.728 3.620 0.076 O9 #9 O7 #7 4.099 -0.048 0.012 -0.060 23.720 3.559 0.076 O11 #11 O5 #5 3.525 -0.076 0.096 -0.172 8.695 3.590 0.076 O11 #11 O6 #6 3.136 0.037 0.405 -0.367 9.756 3.590 0.076 O12 #12 O7 #7 3.101 0.067 0.462 -0.395 9.864 3.590 0.076 O12 #12 O8 #8 3.352 -0.058 0.181 -0.238 9.137 3.590 0.076 O12 #12 O9 #9 2.800 0.512 1.192 -0.679 8.965 3.526 0.076 O12 #12 O10 #10 3.634 -0.075 0.058 -0.133 5.232 3.558 0.076 N2 #14 O5 #5 4.408 -0.046 0.012 -0.058 -35.131 3.850 0.070 N2 #14 O6 #6 3.481 -0.024 0.246 -0.270 -44.352 3.850 0.070 N2 #14 O7 #7 3.008 0.610 1.304 -0.693 -51.212 3.850 0.070 N2 #14 O8 #8 4.200 -0.056 0.023 -0.079 -36.851 3.850 0.070 N3 #15 O4 #4 2.774 1.789 2.955 -1.165 -48.905 3.850 0.070 N3 #15 O7 #7 3.559 -0.046 0.188 -0.234 -28.703 3.850 0.070 N3 #15 O8 #8 2.889 1.085 1.984 -0.900 -35.248 3.850 0.070 N3 #15 O11 #11 2.820 1.342 2.334 -0.991 -12.493 3.827 0.069 N3 #15 O12 #12 3.710 -0.066 0.102 -0.168 -9.536 3.827 0.069 N3 #15 N2 #14 3.505 0.045 0.401 -0.357 67.755 4.028 0.072 N4 #16 O3 #3 4.247 -0.054 0.020 -0.073 -32.137 3.850 0.070 N4 #16 O4 #4 2.794 1.645 2.758 -1.113 -48.562 3.850 0.070 N4 #16 O5 #5 2.887 1.091 1.993 -0.902 -35.262 3.850 0.070 N4 #16 O6 #6 3.565 -0.047 0.184 -0.231 -28.657 3.850 0.070 N4 #16 O11 #11 3.676 -0.064 0.115 -0.179 -9.623 3.827 0.069 N4 #16 O12 #12 2.738 1.910 3.107 -1.198 -12.861 3.827 0.069 N4 #16 N2 #14 3.253 0.364 0.942 -0.579 72.938 4.028 0.072 N5 #17 O4 #4 4.329 -0.050 0.015 -0.065 18.532 3.850 0.070 N5 #17 O5 #5 2.887 1.095 1.998 -0.904 20.728 3.850 0.070 N5 #17 O6 #6 3.239 0.146 0.576 -0.431 18.506 3.850 0.070 N5 #17 O7 #7 3.256 0.126 0.542 -0.416 18.409 3.850 0.070 N5 #17 O8 #8 2.890 1.077 1.973 -0.896 20.702 3.850 0.070 N5 #17 O9 #9 4.118 -0.056 0.024 -0.080 21.344 3.805 0.067 N5 #17 N2 #14 4.635 -0.046 0.012 -0.057 -30.215 4.028 0.072 C1 #18 O3 #3 4.336 -0.045 0.012 -0.058 -35.194 3.795 0.069 C1 #18 O4 #4 2.812 1.256 2.217 -0.961 -53.934 3.795 0.069 C1 #18 N2 #14 3.149 0.507 1.149 -0.642 63.116 3.984 0.070 C2 #19 O3 #3 3.612 -0.032 0.201 -0.233 5.075 3.955 0.064 C2 #19 O4 #4 2.841 1.702 2.793 -1.091 6.427 3.955 0.064 C2 #19 O5 #5 3.724 -0.053 0.138 -0.191 4.924 3.955 0.064 C2 #19 O6 #6 2.708 2.873 4.355 -1.481 6.738 3.955 0.064 C2 #19 O7 #7 2.757 2.379 3.700 -1.321 6.620 3.955 0.064 C2 #19 O8 #8 3.747 -0.056 0.128 -0.183 4.895 3.955 0.064 C2 #19 O9 #9 4.027 -0.059 0.043 -0.101 6.663 3.916 0.061 C2 #19 O11 #11 2.745 2.310 3.595 -1.285 2.302 3.936 0.063 C2 #19 O12 #12 2.964 0.923 1.709 -0.786 2.134 3.936 0.063 C2 #19 N1 #13 4.316 -0.064 0.037 -0.101 -9.899 4.115 0.069 C3 #20 O1 #1 4.159 -0.059 0.034 -0.093 -5.457 3.955 0.064 C3 #20 O5 #5 4.492 -0.044 0.012 -0.056 -5.056 3.955 0.064 C3 #20 O6 #6 3.236 0.253 0.728 -0.474 -6.990 3.955 0.064 C3 #20 O7 #7 3.051 0.680 1.372 -0.692 -7.406 3.955 0.064 C3 #20 O8 #8 4.417 -0.047 0.015 -0.062 -5.141 3.955 0.064 C3 #20 O11 #11 4.128 -0.058 0.034 -0.092 -1.903 3.936 0.063 C3 #20 O12 #12 4.240 -0.053 0.024 -0.077 -1.853 3.936 0.063 C3 #20 N1 #13 3.779 -0.040 0.201 -0.241 7.847 4.115 0.069 C3 #20 N3 #15 3.355 0.291 0.812 -0.522 7.780 4.115 0.069 C3 #20 N4 #16 3.259 0.488 1.117 -0.629 8.007 4.115 0.069 C3 #20 N5 #17 3.925 -0.063 0.126 -0.188 -3.916 4.115 0.069 C4 #21 O1 #1 2.751 2.440 3.782 -1.342 6.936 3.955 0.064 C4 #21 O2 #2 3.576 -0.022 0.226 -0.248 5.357 3.955 0.064 C4 #21 O3 #3 2.716 2.784 4.237 -1.453 7.022 3.955 0.064 C4 #21 O4 #4 3.527 -0.004 0.267 -0.271 5.430 3.955 0.064 C4 #21 O6 #6 4.285 -0.053 0.023 -0.076 5.975 3.955 0.064 C4 #21 O7 #7 4.208 -0.057 0.029 -0.086 6.083 3.955 0.064 C4 #21 N3 #15 4.628 -0.049 0.015 -0.064 -8.517 4.115 0.069 C4 #21 N4 #16 4.590 -0.051 0.017 -0.068 -8.585 4.115 0.069 C4 #21 C1 #18 3.945 -0.064 0.101 -0.165 -8.360 4.075 0.067 C5 #22 O3 #3 4.106 -0.061 0.040 -0.101 -5.526 3.955 0.064 C5 #22 N2 #14 3.747 -0.032 0.224 -0.255 7.913 4.115 0.069 C5 #22 C1 #18 4.405 -0.056 0.024 -0.080 8.861 4.075 0.067 C5 #22 C2 #19 2.846 3.307 4.957 -1.650 -1.641 4.193 0.068 C6 #23 O1 #1 3.573 -0.021 0.229 -0.250 5.362 3.955 0.064 C6 #23 O2 #2 2.735 2.587 3.977 -1.390 6.974 3.955 0.064 C6 #23 O6 #6 4.479 -0.044 0.013 -0.057 5.719 3.955 0.064 C6 #23 O9 #9 3.831 -0.060 0.081 -0.141 7.316 3.916 0.061 C6 #23 O10 #10 3.583 -0.028 0.203 -0.231 5.895 3.936 0.063 C6 #23 O11 #11 3.610 -0.035 0.185 -0.220 1.837 3.936 0.063 C6 #23 O12 #12 4.110 -0.059 0.036 -0.094 2.155 3.936 0.063 C6 #23 N2 #14 4.290 -0.065 0.040 -0.105 -10.411 4.115 0.069 C6 #23 N3 #15 4.744 -0.044 0.011 -0.054 -8.311 4.115 0.069 C6 #23 N5 #17 4.189 -0.068 0.055 -0.123 5.523 4.115 0.069 C6 #23 C1 #18 3.869 -0.059 0.128 -0.187 -8.520 4.075 0.067 C6 #23 C3 #20 2.818 3.656 5.414 -1.759 -1.733 4.193 0.068 C7 #24 O2 #2 4.136 -0.060 0.036 -0.096 5.919 3.955 0.064 C7 #24 O4 #4 4.255 -0.055 0.025 -0.080 5.756 3.955 0.064 C7 #24 O6 #6 3.494 0.011 0.300 -0.289 6.993 3.955 0.064 C7 #24 O7 #7 3.838 -0.062 0.094 -0.157 6.374 3.955 0.064 C7 #24 O9 #9 3.495 -0.005 0.250 -0.255 7.661 3.916 0.061 C7 #24 O10 #10 3.566 -0.023 0.215 -0.239 5.667 3.936 0.063 C7 #24 O12 #12 2.899 1.228 2.134 -0.906 2.181 3.936 0.063 C7 #24 N1 #13 3.767 -0.037 0.209 -0.246 -8.492 4.115 0.069 C7 #24 N2 #14 3.828 -0.050 0.172 -0.222 -8.358 4.115 0.069 C7 #24 N3 #15 3.519 0.089 0.472 -0.383 -8.009 4.115 0.069 C7 #24 N4 #16 3.717 -0.022 0.247 -0.269 -7.589 4.115 0.069 C7 #24 N5 #17 2.794 3.363 5.044 -1.681 5.906 4.115 0.069 C7 #24 C4 #21 2.811 3.746 5.532 -1.786 1.874 4.193 0.068 C8 #25 O6 #6 3.972 -0.064 0.038 -0.102 -18.183 3.795 0.069 C8 #25 O9 #9 3.421 -0.033 0.208 -0.241 -17.322 3.747 0.067 C8 #25 O10 #10 2.940 0.611 1.292 -0.682 -15.166 3.771 0.068 C8 #25 N3 #15 3.794 -0.062 0.130 -0.192 29.263 3.984 0.070 C8 #25 N4 #16 4.088 -0.068 0.050 -0.118 27.180 3.984 0.070 C8 #25 C1 #18 2.905 1.303 2.273 -0.970 31.904 3.938 0.068 C8 #25 C3 #20 3.858 -0.057 0.133 -0.190 3.589 4.075 0.067 C8 #25 C4 #21 4.343 -0.058 0.029 -0.088 -4.802 4.075 0.067 C8 #25 C5 #22 3.821 -0.053 0.150 -0.203 3.624 4.075 0.067 C9 #26 O7 #7 4.222 -0.051 0.017 -0.069 -13.782 3.795 0.069 C9 #26 N3 #15 4.484 -0.049 0.015 -0.064 19.977 3.984 0.070 C9 #26 N4 #16 3.989 -0.070 0.069 -0.138 22.422 3.984 0.070 C9 #26 C1 #18 3.296 0.161 0.593 -0.432 22.692 3.938 0.068 C9 #26 C2 #19 3.299 0.319 0.844 -0.524 -3.639 4.075 0.067 C9 #26 C3 #20 4.577 -0.047 0.015 -0.062 3.255 4.075 0.067 C9 #26 C5 #22 4.697 -0.042 0.010 -0.052 3.172 4.075 0.067 C9 #26 C6 #23 3.490 0.081 0.446 -0.365 -3.599 4.075 0.067 C10 #27 O11 #11 3.644 -0.062 0.114 -0.176 -7.998 3.799 0.067 C10 #27 N5 #17 3.639 -0.029 0.232 -0.262 -20.910 4.006 0.070 C10 #27 C1 #18 4.264 -0.058 0.026 -0.084 45.346 3.961 0.068 C10 #27 C2 #19 3.856 -0.055 0.143 -0.198 -8.039 4.095 0.067 C10 #27 C5 #22 4.473 -0.054 0.021 -0.075 6.435 4.095 0.067 C10 #27 C6 #23 3.410 0.180 0.620 -0.440 -9.488 4.095 0.067 C10 #27 C7 #24 2.997 1.420 2.428 -1.008 -7.729 4.095 0.067 C11 #28 O9 #9 2.667 1.960 3.158 -1.198 -14.632 3.747 0.067 C11 #28 C6 #23 4.247 -0.062 0.039 -0.101 -3.246 4.075 0.067 C11 #28 C7 #24 4.568 -0.048 0.015 -0.063 -2.889 4.075 0.067 C11 #28 C8 #25 4.254 -0.057 0.025 -0.082 9.149 3.938 0.068 C11 #28 C9 #26 3.675 -0.051 0.162 -0.213 6.384 3.938 0.068 H1 #29 O1 #1 2.444 0.809 1.357 -0.548 -10.385 3.368 0.034 H1 #29 O3 #3 2.405 0.976 1.583 -0.607 -10.550 3.368 0.034 H1 #29 N1 #13 2.691 0.570 0.981 -0.411 12.363 3.667 0.028 H1 #29 N2 #14 2.637 0.725 1.193 -0.467 12.610 3.667 0.028 H1 #29 C2 #19 3.456 -0.011 0.079 -0.090 -1.529 3.793 0.025 H1 #29 C6 #23 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H1 #29 C7 #24 3.902 -0.024 0.017 -0.041 -1.809 3.793 0.025 H2 #30 O2 #2 2.434 0.850 1.413 -0.563 -10.427 3.368 0.034 H2 #30 O10 #10 3.117 -0.028 0.080 -0.108 -6.763 3.325 0.035 H2 #30 N1 #13 2.691 0.570 0.981 -0.411 12.363 3.667 0.028 H2 #30 C2 #19 3.464 -0.012 0.076 -0.089 -1.525 3.793 0.025 H2 #30 C3 #20 3.909 -0.024 0.017 -0.040 1.674 3.793 0.025 H2 #30 C4 #21 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025 H2 #30 C8 #25 2.718 0.398 0.744 -0.346 5.715 3.599 0.028 H2 #30 C9 #26 3.616 -0.028 0.026 -0.054 4.634 3.599 0.028 H2 #30 C10 #27 3.372 -0.019 0.070 -0.089 9.592 3.633 0.027 H2 #30 C11 #28 3.691 -0.027 0.020 -0.048 3.728 3.599 0.028 H3 #31 O10 #10 2.849 0.042 0.235 -0.193 0.000 3.325 0.035 H3 #31 O12 #12 3.283 -0.035 0.041 -0.077 0.000 3.325 0.035 H3 #31 N5 #17 3.244 0.004 0.127 -0.123 0.000 3.667 0.028 H3 #31 C2 #19 3.452 -0.011 0.080 -0.091 0.000 3.793 0.025 H3 #31 C6 #23 2.686 0.765 1.222 -0.457 0.000 3.793 0.025 H3 #31 C10 #27 2.932 0.140 0.361 -0.221 0.000 3.633 0.027 H3 #31 H2 #30 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H4 #32 O9 #9 3.139 -0.033 0.063 -0.096 0.000 3.280 0.036 H4 #32 O10 #10 2.605 0.295 0.638 -0.344 0.000 3.325 0.035 H4 #32 O11 #11 2.610 0.286 0.626 -0.339 0.000 3.325 0.035 H4 #32 N5 #17 2.796 0.346 0.668 -0.322 0.000 3.667 0.028 H4 #32 C7 #24 3.518 -0.017 0.063 -0.080 0.000 3.793 0.025 H4 #32 H3 #31 2.514 0.038 0.165 -0.127 0.000 2.970 0.022 H5 #33 O9 #9 2.659 0.170 0.453 -0.283 0.000 3.280 0.036 H5 #33 C10 #27 2.638 0.642 1.077 -0.435 0.000 3.633 0.027 H6 #34 C10 #27 3.261 -0.005 0.106 -0.111 0.000 3.633 0.027 H7 #35 O9 #9 2.670 0.157 0.432 -0.275 0.000 3.280 0.036 H7 #35 C6 #23 3.793 -0.025 0.025 -0.049 0.000 3.793 0.025 H7 #35 C10 #27 2.653 0.600 1.019 -0.420 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (-)-(1R,2R)-(E)-1-CHLORO-2-METHOXYCARBONYL-2-METHYLCARBAMOY 981051418 New Structure Name/Conformational Index: KIRCOD RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL N1 #2 NR C1 #3 CR3R C2 #4 CR3R C3 #5 COO O1 #6 O=CO O2 #7 OC=O C4 #8 CR C5 #9 C=ON O3 #10 O=CN N2 #11 NC=O C6 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HNCO H7 #19 HC H8 #20 HC H9 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 N1 #2 8 C1 #3 22 C2 #4 22 C3 #5 3 O1 #6 7 O2 #7 6 C4 #8 1 C5 #9 3 O3 #10 7 N2 #11 10 C6 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 28 H7 #19 5 H8 #20 5 H9 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 O1 #6 0.000 O2 #7 0.000 C4 #8 0.000 C5 #9 0.000 O3 #10 0.000 N2 #11 0.000 C6 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.051 N1 #2 -0.265 C1 #3 -0.042 C2 #4 0.158 C3 #5 0.720 O1 #6 -0.570 O2 #7 -0.430 C4 #8 0.280 C5 #9 0.630 O3 #10 -0.570 N2 #11 -0.730 C6 #12 0.300 H1 #13 0.100 H2 #14 0.100 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.370 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -4.49522 Bond Stretching 0.83662 Angle Bending 5.38053 Out-of-Plane Bending -0.29067 Stretch-Bend 0.11848 Bond Torsion Rotatable Bonds 2.33420 Ring Bonds 4.04469 Total Torsion 6.37889 Nonbonded vdW Repulsion 31.22864 vdW Attraction -19.17754 Net vdW 12.05110 Electrostatic -28.97016 RMS gradient = 2.68E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 N1 #2 12 8 0 1.757 1.761 -0.004 0.003 3.371 N1 #2 C1 #3 8 22 0 1.452 1.457 -0.005 0.008 4.223 N1 #2 C2 #4 8 22 0 1.484 1.457 0.027 0.216 4.223 C1 #3 C2 #4 22 22 0 1.523 1.499 0.024 0.158 3.969 C1 #3 H1 #13 22 5 0 1.085 1.082 0.003 0.002 5.191 C1 #3 H2 #14 22 5 0 1.084 1.082 0.002 0.001 5.191 C2 #4 C3 #5 22 3 0 1.485 1.465 0.020 0.124 4.593 C2 #4 C5 #9 22 3 0 1.489 1.465 0.024 0.175 4.593 C3 #5 O1 #6 3 7 0 1.224 1.222 0.002 0.004 12.950 C3 #5 O2 #7 3 6 0 1.365 1.355 0.010 0.039 5.801 O2 #7 C4 #8 6 1 0 1.428 1.418 0.010 0.035 5.047 C4 #8 H3 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #8 H4 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #8 H5 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #9 O3 #10 3 7 0 1.226 1.222 0.004 0.012 12.950 C5 #9 N2 #11 3 10 0 1.380 1.369 0.011 0.051 5.829 N2 #11 C6 #12 10 1 0 1.440 1.436 0.004 0.005 4.664 N2 #11 H6 #18 10 28 0 1.014 1.015 -0.001 0.000 6.663 C6 #12 H7 #19 1 5 0 1.092 1.093 -0.001 0.000 4.766 C6 #12 H8 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #12 H9 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.8366 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 N1 #2 C1 12 8 22 0 108.948 107.439 1.509 0.061 1.227 CL1 N1 #2 C2 12 8 22 0 115.207 107.439 7.768 1.535 1.227 C1 N1 #2 C2 22 8 22 3 62.477 57.087 5.390 0.128 0.209 N1 C1 #3 C2 8 22 22 3 59.805 61.507 -1.702 0.011 0.176 N1 C1 #3 H1 8 22 5 0 120.119 115.758 4.361 0.251 0.621 N1 C1 #3 H2 8 22 5 0 116.092 115.758 0.334 0.002 0.621 C2 C1 #3 H1 22 22 5 0 118.096 117.875 0.221 0.001 0.583 C2 C1 #3 H2 22 22 5 0 118.300 117.875 0.425 0.002 0.583 H1 C1 #3 H2 5 22 5 0 114.059 114.938 -0.879 0.004 0.242 N1 C2 #4 C1 8 22 22 3 57.718 61.507 -3.789 0.057 0.176 N1 C2 #4 C3 8 22 3 0 112.794 112.261 0.533 0.007 1.072 N1 C2 #4 C5 8 22 3 0 119.500 112.261 7.239 1.169 1.072 C1 C2 #4 C3 22 22 3 0 116.897 119.252 -2.355 0.106 0.861 C1 C2 #4 C5 22 22 3 0 118.100 119.252 -1.152 0.025 0.861 C3 C2 #4 C5 3 22 3 0 117.922 122.977 -5.055 0.475 0.819 C2 C3 #5 O1 22 3 7 0 122.573 121.851 0.722 0.012 1.093 C2 C3 #5 O2 22 3 6 0 111.975 110.826 1.149 0.037 1.276 O1 C3 #5 O2 7 3 6 0 125.452 124.425 1.027 0.027 1.155 C3 O2 #7 C4 3 6 1 0 113.759 108.055 5.704 0.632 0.923 O2 C4 #8 H3 6 1 5 0 108.032 108.577 -0.545 0.005 0.781 O2 C4 #8 H4 6 1 5 0 110.519 108.577 1.942 0.064 0.781 O2 C4 #8 H5 6 1 5 0 110.496 108.577 1.919 0.062 0.781 H3 C4 #8 H4 5 1 5 0 108.448 108.836 -0.388 0.002 0.516 H3 C4 #8 H5 5 1 5 0 108.442 108.836 -0.394 0.002 0.516 H4 C4 #8 H5 5 1 5 0 110.812 108.836 1.976 0.044 0.516 C2 C5 #9 O3 22 3 7 0 120.535 121.851 -1.316 0.042 1.093 C2 C5 #9 N2 22 3 10 0 115.575 113.651 1.924 0.086 1.076 O3 C5 #9 N2 7 3 10 0 123.888 127.152 -3.264 0.217 0.907 C5 N2 #11 C6 3 10 1 0 121.150 119.600 1.550 0.043 0.821 C5 N2 #11 H6 3 10 28 0 117.917 120.277 -2.360 0.071 0.575 C6 N2 #11 H6 1 10 28 0 118.680 120.066 -1.386 0.023 0.552 N2 C6 #12 H7 10 1 5 0 108.563 107.646 0.917 0.014 0.740 N2 C6 #12 H8 10 1 5 0 110.389 107.646 2.743 0.120 0.740 N2 C6 #12 H9 10 1 5 0 108.611 107.646 0.965 0.015 0.740 H7 C6 #12 H8 5 1 5 0 110.005 108.836 1.169 0.015 0.516 H7 C6 #12 H9 5 1 5 0 109.812 108.836 0.976 0.011 0.516 H8 C6 #12 H9 5 1 5 0 109.436 108.836 0.600 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 5.3805 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 N1 #2 C1 12 8 22 0 108.948 1.509 -0.004 -0.007 0.500 C1 N1 #2 CL1 22 8 12 0 108.948 1.509 -0.005 -0.006 0.300 CL1 N1 #2 C2 12 8 22 0 115.207 7.768 -0.004 -0.036 0.500 C2 N1 #2 CL1 22 8 12 0 115.207 7.768 0.027 0.160 0.300 C1 N1 #2 C2 22 8 22 5 62.477 5.390 -0.005 -0.020 0.300 C2 N1 #2 C1 22 8 22 5 62.477 5.390 0.027 0.111 0.300 N1 C1 #3 C2 8 22 22 5 59.805 -1.702 -0.005 0.006 0.300 C2 C1 #3 N1 22 22 8 5 59.805 -1.702 0.024 -0.031 0.300 N1 C1 #3 H1 8 22 5 0 120.119 4.361 -0.005 -0.016 0.300 H1 C1 #3 N1 5 22 8 0 120.119 4.361 0.003 0.003 0.100 N1 C1 #3 H2 8 22 5 0 116.092 0.334 -0.005 -0.001 0.300 H2 C1 #3 N1 5 22 8 0 116.092 0.334 0.002 0.000 0.100 C2 C1 #3 H1 22 22 5 0 118.096 0.221 0.024 0.001 0.108 H1 C1 #3 C2 5 22 22 0 118.096 0.221 0.003 0.000 0.181 C2 C1 #3 H2 22 22 5 0 118.300 0.425 0.024 0.003 0.108 H2 C1 #3 C2 5 22 22 0 118.300 0.425 0.002 0.000 0.181 H1 C1 #3 H2 5 22 5 0 114.059 -0.879 0.003 -0.001 0.254 H2 C1 #3 H1 5 22 5 0 114.059 -0.879 0.002 -0.001 0.254 N1 C2 #4 C1 8 22 22 5 57.718 -3.789 0.027 -0.078 0.300 C1 C2 #4 N1 22 22 8 5 57.718 -3.789 0.024 -0.069 0.300 N1 C2 #4 C3 8 22 3 0 112.794 0.533 0.027 0.011 0.300 C3 C2 #4 N1 3 22 8 0 112.794 0.533 0.020 0.008 0.300 N1 C2 #4 C5 8 22 3 0 119.500 7.239 0.027 0.150 0.300 C5 C2 #4 N1 3 22 8 0 119.500 7.239 0.024 0.128 0.300 C1 C2 #4 C3 22 22 3 0 116.897 -2.355 0.024 -0.043 0.300 C3 C2 #4 C1 3 22 22 0 116.897 -2.355 0.020 -0.035 0.300 C1 C2 #4 C5 22 22 3 0 118.100 -1.152 0.024 -0.021 0.300 C5 C2 #4 C1 3 22 22 0 118.100 -1.152 0.024 -0.020 0.300 C3 C2 #4 C5 3 22 3 0 117.922 -5.055 0.020 -0.075 0.300 C5 C2 #4 C3 3 22 3 0 117.922 -5.055 0.024 -0.090 0.300 C2 C3 #5 O1 22 3 7 0 122.573 0.722 0.020 0.011 0.300 O1 C3 #5 C2 7 3 22 0 122.573 0.722 0.002 0.001 0.300 C2 C3 #5 O2 22 3 6 0 111.975 1.149 0.020 0.017 0.300 O2 C3 #5 C2 6 3 22 0 111.975 1.149 0.010 0.008 0.300 O1 C3 #5 O2 7 3 6 0 125.452 1.027 0.002 0.003 0.578 O2 C3 #5 O1 6 3 7 0 125.452 1.027 0.010 0.012 0.494 C3 O2 #7 C4 3 6 1 0 113.759 5.704 0.010 0.035 0.252 C4 O2 #7 C3 1 6 3 0 113.759 5.704 0.010 -0.022 -0.153 O2 C4 #8 H3 6 1 5 0 108.032 -0.545 0.010 -0.006 0.436 H3 C4 #8 O2 5 1 6 0 108.032 -0.545 0.001 0.000 0.013 O2 C4 #8 H4 6 1 5 0 110.519 1.942 0.010 0.021 0.436 H4 C4 #8 O2 5 1 6 0 110.519 1.942 0.001 0.000 0.013 O2 C4 #8 H5 6 1 5 0 110.496 1.919 0.010 0.021 0.436 H5 C4 #8 O2 5 1 6 0 110.496 1.919 0.002 0.000 0.013 H3 C4 #8 H4 5 1 5 0 108.448 -0.388 0.001 0.000 0.115 H4 C4 #8 H3 5 1 5 0 108.448 -0.388 0.001 0.000 0.115 H3 C4 #8 H5 5 1 5 0 108.442 -0.394 0.001 0.000 0.115 H5 C4 #8 H3 5 1 5 0 108.442 -0.394 0.002 0.000 0.115 H4 C4 #8 H5 5 1 5 0 110.812 1.976 0.001 0.001 0.115 H5 C4 #8 H4 5 1 5 0 110.812 1.976 0.002 0.001 0.115 C2 C5 #9 O3 22 3 7 0 120.535 -1.316 0.024 -0.023 0.300 O3 C5 #9 C2 7 3 22 0 120.535 -1.316 0.004 -0.004 0.300 C2 C5 #9 N2 22 3 10 0 115.575 1.924 0.024 0.034 0.300 N2 C5 #9 C2 10 3 22 0 115.575 1.924 0.011 0.016 0.300 O3 C5 #9 N2 7 3 10 0 123.888 -3.264 0.004 -0.023 0.771 N2 C5 #9 O3 10 3 7 0 123.888 -3.264 0.011 -0.032 0.353 C5 N2 #11 C6 3 10 1 0 121.150 1.550 0.011 0.015 0.340 C6 N2 #11 C5 1 10 3 0 121.150 1.550 0.004 0.000 -0.021 C5 N2 #11 H6 3 10 28 0 117.917 -2.360 0.011 -0.009 0.137 H6 N2 #11 C5 28 10 3 0 117.917 -2.360 -0.001 0.000 0.066 C6 N2 #11 H6 1 10 28 0 118.680 -1.386 0.004 -0.002 0.155 H6 N2 #11 C6 28 10 1 0 118.680 -1.386 -0.001 0.000 -0.051 N2 C6 #12 H7 10 1 5 0 108.563 0.917 0.004 0.002 0.261 H7 C6 #12 N2 5 1 10 0 108.563 0.917 -0.001 0.000 0.043 N2 C6 #12 H8 10 1 5 0 110.389 2.743 0.004 0.007 0.261 H8 C6 #12 N2 5 1 10 0 110.389 2.743 0.000 0.000 0.043 N2 C6 #12 H9 10 1 5 0 108.611 0.965 0.004 0.002 0.261 H9 C6 #12 N2 5 1 10 0 108.611 0.965 0.000 0.000 0.043 H7 C6 #12 H8 5 1 5 0 110.005 1.169 -0.001 0.000 0.115 H8 C6 #12 H7 5 1 5 0 110.005 1.169 0.000 0.000 0.115 H7 C6 #12 H9 5 1 5 0 109.812 0.976 -0.001 0.000 0.115 H9 C6 #12 H7 5 1 5 0 109.812 0.976 0.000 0.000 0.115 H8 C6 #12 H9 5 1 5 0 109.436 0.600 0.000 0.000 0.115 H9 C6 #12 H8 5 1 5 0 109.436 0.600 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1185 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- CL1 N1 C1 C2 #4 12 8 22 22 56.877 0.000 0.000 CL1 N1 C2 C1 #3 12 8 22 22 -61.103 0.000 0.000 C1 N1 C2 CL1 #1 22 8 22 12 63.279 0.000 0.000 C2 C3 O1 O2 #7 22 3 7 6 -0.276 0.000 0.130 C2 C3 O2 O1 #6 22 3 6 7 0.250 0.000 0.130 O1 C3 O2 C2 #4 7 3 6 22 -0.285 0.000 0.130 C2 C5 O3 N2 #11 22 3 7 10 -0.431 0.001 0.130 C2 C5 N2 O3 #10 22 3 10 7 0.412 0.000 0.130 O3 C5 N2 C2 #4 7 3 10 22 -0.447 0.001 0.130 C5 N2 C6 H6 #18 3 10 1 28 15.211 -0.101 -0.020 C5 N2 H6 C6 #12 3 10 28 1 -14.721 -0.095 -0.020 C6 N2 H6 C5 #9 1 10 28 3 14.829 -0.096 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2907 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 N1 #2 C1 #3 C2 12 8 22 22 0 -109.199 0.274 0.000 0.000 0.297 CL1 N1 #2 C1 #3 H1 12 8 22 5 0 -2.201 0.296 0.000 0.000 0.297 CL1 N1 #2 C1 #3 H2 12 8 22 5 0 141.787 0.210 0.000 0.000 0.297 CL1 N1 #2 C2 #4 C1 12 8 22 22 0 99.172 0.217 0.000 0.000 0.297 CL1 N1 #2 C2 #4 C3 12 8 22 3 0 -152.470 0.129 0.000 0.000 0.297 CL1 N1 #2 C2 #4 C5 12 8 22 3 0 -7.249 0.286 0.000 0.000 0.297 N1 C1 #3 C2 #4 C3 8 22 22 3 0 -101.150 0.183 0.000 0.000 0.236 N1 C1 #3 C2 #4 C5 8 22 22 3 0 108.843 0.216 0.000 0.000 0.236 N1 C2 #4 C1 #3 H1 8 22 22 5 0 -110.333 0.221 0.000 0.000 0.236 N1 C2 #4 C1 #3 H2 8 22 22 5 0 105.344 0.203 0.000 0.000 0.236 N1 C2 #4 C3 #5 O1 8 22 3 7 0 -107.896 0.723 0.000 0.400 0.400 N1 C2 #4 C3 #5 O2 8 22 3 6 0 71.807 0.000 0.000 0.000 0.000 N1 C2 #4 C5 #9 O3 8 22 3 7 0 109.263 0.726 0.000 0.400 0.400 N1 C2 #4 C5 #9 N2 8 22 3 10 0 -71.215 0.000 0.000 0.000 0.000 C1 N1 #2 C2 #4 C3 22 8 22 3 0 108.357 0.270 0.000 0.000 0.297 C1 N1 #2 C2 #4 C5 22 8 22 3 0 -106.421 0.261 0.000 0.000 0.297 C1 C2 #4 C3 #5 O1 22 22 3 7 0 -43.772 0.259 0.000 0.400 0.400 C1 C2 #4 C3 #5 O2 22 22 3 6 0 135.931 0.000 0.000 0.000 0.000 C1 C2 #4 C5 #9 O3 22 22 3 7 0 42.438 0.261 0.000 0.400 0.400 C1 C2 #4 C5 #9 N2 22 22 3 10 0 -138.040 0.000 0.000 0.000 0.000 C2 N1 #2 C1 #3 H1 22 8 22 5 0 106.999 0.264 0.000 0.000 0.297 C2 N1 #2 C1 #3 H2 22 8 22 5 0 -109.013 0.273 0.000 0.000 0.297 C2 C3 #5 O2 #7 C4 22 3 6 1 0 -179.449 0.001 0.000 5.500 0.000 C2 C5 #9 N2 #11 C6 22 3 10 1 0 173.630 0.074 0.000 6.000 0.000 C2 C5 #9 N2 #11 H6 22 3 10 28 0 10.903 0.215 0.000 6.000 0.000 C3 C2 #4 C1 #3 H1 3 22 22 5 0 148.517 0.127 0.000 0.000 0.236 C3 C2 #4 C1 #3 H2 3 22 22 5 0 4.193 0.233 0.000 0.000 0.236 C3 C2 #4 C5 #9 O3 3 22 3 7 0 -107.260 0.722 0.000 0.400 0.400 C3 C2 #4 C5 #9 N2 3 22 3 10 0 72.262 0.000 0.000 0.000 0.000 C3 O2 #7 C4 #8 H3 3 6 1 5 0 179.852 0.000 0.572 0.000 -0.304 C3 O2 #7 C4 #8 H4 3 6 1 5 0 61.351 0.423 0.572 0.000 -0.304 C3 O2 #7 C4 #8 H5 3 6 1 5 0 -61.668 0.421 0.572 0.000 -0.304 O1 C3 #5 C2 #4 C5 7 3 22 3 0 106.289 0.719 0.000 0.400 0.400 O1 C3 #5 O2 #7 C4 7 3 6 1 0 0.243 -0.253 0.682 7.184 -0.935 O2 C3 #5 C2 #4 C5 6 3 22 3 0 -74.008 0.000 0.000 0.000 0.000 C5 C2 #4 C1 #3 H1 3 22 22 5 0 -1.490 0.236 0.000 0.000 0.236 C5 C2 #4 C1 #3 H2 3 22 22 5 0 -145.814 0.144 0.000 0.000 0.236 C5 N2 #11 C6 #12 H7 3 10 1 5 0 162.384 0.080 -2.099 1.363 0.021 C5 N2 #11 C6 #12 H8 3 10 1 5 0 41.731 -1.224 -2.099 1.363 0.021 C5 N2 #11 C6 #12 H9 3 10 1 5 0 -78.252 0.048 -2.099 1.363 0.021 O3 C5 #9 N2 #11 C6 7 3 10 1 0 -6.866 -0.370 -0.319 6.294 -0.147 O3 C5 #9 N2 #11 H6 7 3 10 28 0 -169.593 0.141 1.435 4.975 -0.454 H6 N2 #11 C6 #12 H7 28 10 1 5 0 -35.018 -0.459 -0.616 0.000 0.274 H6 N2 #11 C6 #12 H8 28 10 1 5 0 -155.670 0.070 -0.616 0.000 0.274 H6 N2 #11 C6 #12 H9 28 10 1 5 0 84.347 -0.241 -0.616 0.000 0.274 TOTAL TORSION STRAIN ENERGY = 6.3789 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -14.585 12.051 31.229 -19.178 -28.970 2.334 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 CL1 #1 4.018 -0.137 0.145 -0.282 -2.248 4.038 0.136 O1 #6 N1 #2 3.346 0.020 0.330 -0.310 11.077 3.805 0.067 O1 #6 C1 #3 2.985 0.476 1.080 -0.603 1.965 3.776 0.066 O2 #7 CL1 #1 4.333 -0.095 0.030 -0.125 1.662 3.866 0.132 O2 #7 N1 #2 3.000 0.570 1.237 -0.667 9.304 3.827 0.069 O2 #7 C1 #3 3.623 -0.061 0.123 -0.183 1.225 3.799 0.067 C4 #8 N1 #2 4.292 -0.059 0.027 -0.086 -5.675 3.984 0.070 C4 #8 C2 #4 3.665 -0.045 0.180 -0.225 2.966 3.961 0.068 C4 #8 O1 #6 2.668 1.947 3.141 -1.194 -14.624 3.747 0.067 C5 #9 CL1 #1 2.986 2.549 4.473 -1.924 -2.636 4.038 0.136 C5 #9 O1 #6 3.410 -0.021 0.235 -0.255 -25.852 3.776 0.066 C5 #9 O2 #7 3.109 0.263 0.757 -0.494 -21.359 3.799 0.067 C5 #9 C4 #8 4.416 -0.050 0.016 -0.066 13.116 3.961 0.068 O3 #10 CL1 #1 3.664 -0.116 0.236 -0.352 2.599 3.845 0.128 O3 #10 N1 #2 3.430 -0.019 0.245 -0.264 10.812 3.805 0.067 O3 #10 C1 #3 2.971 0.514 1.135 -0.622 1.974 3.776 0.066 O3 #10 C3 #5 3.396 -0.016 0.246 -0.262 -29.659 3.776 0.066 O3 #10 O1 #6 3.957 -0.052 0.015 -0.067 26.928 3.493 0.076 N2 #11 CL1 #1 3.250 0.613 1.679 -1.066 3.747 3.995 0.139 N2 #11 N1 #2 3.180 0.404 1.002 -0.598 14.920 3.962 0.072 N2 #11 C1 #3 3.700 -0.056 0.153 -0.209 2.036 3.938 0.070 N2 #11 C3 #5 3.163 0.387 0.966 -0.579 -40.752 3.938 0.070 N2 #11 O1 #6 4.221 -0.047 0.013 -0.061 32.355 3.717 0.070 N2 #11 O2 #7 3.121 0.183 0.646 -0.463 32.873 3.742 0.071 N2 #11 C4 #8 4.394 -0.050 0.015 -0.065 -15.275 3.914 0.070 C6 #12 CL1 #1 4.152 -0.130 0.089 -0.219 -1.210 4.017 0.136 C6 #12 N1 #2 4.485 -0.049 0.015 -0.064 -5.823 3.984 0.070 C6 #12 C2 #4 3.777 -0.061 0.124 -0.185 3.085 3.961 0.068 C6 #12 C3 #5 4.537 -0.044 0.011 -0.056 15.641 3.961 0.068 C6 #12 O3 #10 2.820 0.990 1.829 -0.839 -14.845 3.747 0.067 H1 #13 CL1 #1 2.667 1.390 2.281 -0.891 -0.467 3.713 0.053 H1 #13 C3 #5 3.486 -0.026 0.046 -0.072 5.072 3.633 0.027 H1 #13 C5 #9 2.758 0.363 0.690 -0.327 5.587 3.633 0.027 H1 #13 O3 #10 2.752 0.081 0.307 -0.226 -6.755 3.280 0.036 H2 #14 CL1 #1 3.535 -0.047 0.098 -0.145 -0.354 3.713 0.053 H2 #14 C3 #5 2.735 0.407 0.753 -0.345 6.439 3.633 0.027 H2 #14 O1 #6 2.754 0.080 0.305 -0.225 -6.751 3.280 0.036 H2 #14 C5 #9 3.493 -0.026 0.045 -0.071 4.428 3.633 0.027 H3 #15 C3 #5 3.256 -0.005 0.107 -0.112 0.000 3.633 0.027 H4 #16 C3 #5 2.638 0.641 1.076 -0.435 0.000 3.633 0.027 H4 #16 O1 #6 2.665 0.163 0.442 -0.279 0.000 3.280 0.036 H5 #17 C3 #5 2.640 0.635 1.067 -0.433 0.000 3.633 0.027 H5 #17 O1 #6 2.666 0.162 0.440 -0.278 0.000 3.280 0.036 H6 #18 C2 #4 2.546 0.344 0.695 -0.351 5.609 3.299 0.033 H6 #18 C3 #5 3.090 -0.026 0.075 -0.100 28.174 3.299 0.033 H7 #19 C5 #9 3.325 -0.015 0.083 -0.098 0.000 3.633 0.027 H7 #19 H6 #18 2.351 0.043 0.172 -0.129 0.000 2.792 0.021 H8 #20 C5 #9 2.658 0.586 1.001 -0.415 0.000 3.633 0.027 H8 #20 O3 #10 2.594 0.260 0.591 -0.331 0.000 3.280 0.036 H9 #21 CL1 #1 3.833 -0.050 0.035 -0.085 0.000 3.713 0.053 H9 #21 C5 #9 2.869 0.202 0.456 -0.254 0.000 3.633 0.027 H9 #21 O3 #10 3.094 -0.030 0.076 -0.106 0.000 3.280 0.036 H9 #21 H6 #18 2.619 -0.017 0.047 -0.064 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 9-(2'-PHOSPHONOMETHOXYETHYL)ADENINE (IN VIVO ANTIRETROVIRUS 981051419 New Structure Name/Conformational Index: KITREK RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 10 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPD+ C1 #2 CB N2 #3 NPYD C2 #4 C5A C3 #5 C5B C4 #6 CB N3 #7 NC=N N4 #8 N5B C5 #9 C5A N5 #10 NPYL C6 #11 CR C7 #12 CR O1 #13 OR C8 #14 CR P1 #15 PO3 O2 #16 O2P O3 #17 O2P O4 #18 OPO2 H1 #19 HPD+ H2 #20 HC H3 #21 HNCN H4 #22 HNCN H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HOP OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 58 C1 #2 37 N2 #3 38 C2 #4 63 C3 #5 64 C4 #6 37 N3 #7 40 N4 #8 66 C5 #9 63 N5 #10 39 C6 #11 1 C7 #12 1 O1 #13 6 C8 #14 1 P1 #15 25 O2 #16 32 O3 #17 32 O4 #18 6 H1 #19 36 H2 #20 5 H3 #21 28 H4 #22 28 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 N4 #8 0.000 C5 #9 0.000 N5 #10 0.000 C6 #11 0.000 C7 #12 0.000 O1 #13 0.000 C8 #14 0.000 P1 #15 0.000 O2 #16 -0.500 O3 #17 -0.500 O4 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.179 C1 #2 0.521 N2 #3 -0.567 C2 #4 0.105 C3 #5 0.227 C4 #6 0.461 N3 #7 -0.900 N4 #8 -0.565 C5 #9 0.037 N5 #10 0.048 C6 #11 0.256 C7 #12 0.280 O1 #13 -0.560 C8 #14 0.280 P1 #15 1.171 O2 #16 -0.950 O3 #17 -0.950 O4 #18 -0.771 H1 #19 0.457 H2 #20 0.150 H3 #21 0.400 H4 #22 0.400 H5 #23 0.150 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -81.64654 Bond Stretching 2.10553 Angle Bending 13.20199 Out-of-Plane Bending 3.40539 Stretch-Bend 1.53519 Bond Torsion Rotatable Bonds -7.43900 Ring Bonds 21.75571 Total Torsion 14.31671 Nonbonded vdW Repulsion 75.04124 vdW Attraction -40.70903 Net vdW 34.33221 Electrostatic -150.54357 RMS gradient = 3.44E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 58 37 0 1.332 1.326 0.006 0.022 7.432 N1 #1 C4 #6 58 37 0 1.334 1.326 0.008 0.032 7.432 N1 #1 H1 #19 58 36 0 1.041 1.019 0.022 0.217 6.610 C1 #2 N2 #3 37 38 0 1.342 1.333 0.009 0.034 5.737 C1 #2 H2 #20 37 5 0 1.085 1.084 0.001 0.001 5.306 N2 #3 C2 #4 38 63 0 1.342 1.330 0.012 0.077 7.299 C2 #4 C3 #5 63 64 0 1.387 1.377 0.010 0.051 7.118 C2 #4 N5 #10 63 39 0 1.371 1.364 0.007 0.022 6.301 C3 #5 C4 #6 64 37 0 1.404 1.379 0.025 0.254 6.161 C3 #5 N4 #8 64 66 0 1.381 1.369 0.012 0.047 4.456 C4 #6 N3 #7 37 40 0 1.397 1.398 -0.001 0.000 6.168 N3 #7 H3 #21 40 28 0 1.018 1.018 0.000 0.000 6.576 N3 #7 H4 #22 40 28 0 1.021 1.018 0.003 0.004 6.576 N4 #8 C5 #9 66 63 0 1.319 1.313 0.006 0.024 8.326 C5 #9 N5 #10 63 39 0 1.371 1.364 0.007 0.024 6.301 C5 #9 H5 #23 63 5 0 1.083 1.080 0.003 0.004 5.531 N5 #10 C6 #11 39 1 0 1.459 1.445 0.014 0.083 6.114 C6 #11 C7 #12 1 1 0 1.549 1.508 0.041 0.469 4.258 C6 #11 H6 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #11 H7 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #12 O1 #13 1 6 0 1.435 1.418 0.017 0.103 5.047 C7 #12 H8 #26 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #12 H9 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 O1 #13 C8 #14 6 1 0 1.442 1.418 0.024 0.198 5.047 C8 #14 P1 #15 1 25 0 1.841 1.810 0.031 0.189 2.980 C8 #14 H10 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #14 H11 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 P1 #15 O2 #16 25 32 0 1.522 1.510 0.012 0.084 8.296 P1 #15 O3 #17 25 32 0 1.498 1.510 -0.012 0.087 8.296 P1 #15 O4 #18 25 6 0 1.617 1.630 -0.013 0.064 5.243 O4 #18 H12 #30 6 24 0 0.978 0.981 -0.003 0.005 7.403 TOTAL BOND STRAIN ENERGY = 2.1055 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 37 58 37 0 125.307 122.710 2.597 0.145 0.996 C1 N1 #1 H1 37 58 36 0 113.400 118.713 -5.313 0.417 0.650 C4 N1 #1 H1 37 58 36 0 116.408 118.713 -2.305 0.077 0.650 N1 C1 #2 N2 58 37 38 0 125.518 128.362 -2.844 0.177 0.979 N1 C1 #2 H2 58 37 5 0 116.222 113.316 2.906 0.127 0.699 N2 C1 #2 H2 38 37 5 0 117.403 115.588 1.815 0.049 0.693 C1 N2 #3 C2 37 38 63 0 108.596 110.181 -1.585 0.068 1.230 N2 C2 #4 C3 38 63 64 0 128.025 126.513 1.512 0.045 0.910 N2 C2 #4 N5 38 63 39 0 126.600 124.814 1.786 0.071 1.022 C3 C2 #4 N5 64 63 39 0 102.923 107.255 -4.332 0.345 0.813 C2 C3 #5 C4 63 64 37 0 118.026 117.966 0.060 0.000 0.906 C2 C3 #5 N4 63 64 66 0 110.211 111.621 -1.410 0.046 1.038 C4 C3 #5 N4 37 64 66 0 131.145 130.337 0.808 0.012 0.845 N1 C4 #6 C3 58 37 64 0 111.896 106.250 5.646 0.867 1.291 N1 C4 #6 N3 58 37 40 0 121.328 119.417 1.911 0.087 1.103 C3 C4 #6 N3 64 37 40 0 125.370 123.541 1.829 0.067 0.931 C4 N3 #7 H3 37 40 28 0 112.941 110.288 2.653 0.100 0.662 C4 N3 #7 H4 37 40 28 0 110.270 110.288 -0.018 0.000 0.662 H3 N3 #7 H4 28 40 28 0 112.509 109.160 3.349 0.134 0.560 C3 N4 #8 C5 64 66 63 0 104.337 103.779 0.558 0.008 1.206 N4 C5 #9 N5 66 63 39 0 111.164 110.865 0.299 0.002 1.012 N4 C5 #9 H5 66 63 5 0 125.639 125.134 0.505 0.004 0.643 N5 C5 #9 H5 39 63 5 0 122.908 121.127 1.781 0.042 0.617 C2 N5 #10 C5 63 39 63 0 107.189 109.599 -2.410 0.149 1.152 C2 N5 #10 C6 63 39 1 0 122.289 123.380 -1.091 0.022 0.854 C5 N5 #10 C6 63 39 1 0 125.245 123.380 1.865 0.064 0.854 N5 C6 #11 C7 39 1 1 0 111.360 109.170 2.190 0.096 0.927 N5 C6 #11 H6 39 1 5 0 107.184 106.299 0.885 0.014 0.811 N5 C6 #11 H7 39 1 5 0 107.114 106.299 0.815 0.012 0.811 C7 C6 #11 H6 1 1 5 0 110.524 110.549 -0.025 0.000 0.636 C7 C6 #11 H7 1 1 5 0 111.450 110.549 0.901 0.011 0.636 H6 C6 #11 H7 5 1 5 0 109.046 108.836 0.210 0.000 0.516 C6 C7 #12 O1 1 1 6 0 111.033 108.133 2.900 0.179 0.992 C6 C7 #12 H8 1 1 5 0 108.698 110.549 -1.851 0.048 0.636 C6 C7 #12 H9 1 1 5 0 110.442 110.549 -0.107 0.000 0.636 O1 C7 #12 H8 6 1 5 0 108.029 108.577 -0.548 0.005 0.781 O1 C7 #12 H9 6 1 5 0 109.878 108.577 1.301 0.029 0.781 H8 C7 #12 H9 5 1 5 0 108.688 108.836 -0.148 0.000 0.516 C7 O1 #13 C8 1 6 1 0 113.451 106.926 6.525 1.066 1.197 O1 C8 #14 P1 6 1 25 0 111.342 103.598 7.744 1.456 1.171 O1 C8 #14 H10 6 1 5 0 111.497 108.577 2.920 0.143 0.781 O1 C8 #14 H11 6 1 5 0 107.646 108.577 -0.931 0.015 0.781 P1 C8 #14 H10 25 1 5 0 110.148 109.486 0.662 0.005 0.487 P1 C8 #14 H11 25 1 5 0 107.316 109.486 -2.170 0.051 0.487 H10 C8 #14 H11 5 1 5 0 108.735 108.836 -0.101 0.000 0.516 C8 P1 #15 O2 1 25 32 0 114.132 107.891 6.241 0.969 1.186 C8 P1 #15 O3 1 25 32 0 110.868 107.891 2.977 0.226 1.186 C8 P1 #15 O4 1 25 6 0 101.218 98.288 2.930 0.257 1.394 O2 P1 #15 O3 32 25 32 0 120.062 122.857 -2.795 0.218 1.248 O2 P1 #15 O4 32 25 6 0 104.848 109.688 -4.840 0.797 1.501 O3 P1 #15 O4 32 25 6 0 102.942 109.688 -6.746 1.568 1.501 P1 O4 #18 H12 25 6 24 0 104.424 118.533 -14.109 2.910 0.607 TOTAL ANGLE STRAIN ENERGY = 13.2020 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 37 58 37 0 125.307 2.597 0.006 0.013 0.300 C4 N1 #1 C1 37 58 37 0 125.307 2.597 0.008 0.015 0.300 C1 N1 #1 H1 37 58 36 0 113.400 -5.313 0.006 -0.026 0.300 H1 N1 #1 C1 36 58 37 0 113.400 -5.313 0.022 -0.029 0.100 C4 N1 #1 H1 37 58 36 0 116.408 -2.305 0.008 -0.014 0.300 H1 N1 #1 C4 36 58 37 0 116.408 -2.305 0.022 -0.013 0.100 N1 C1 #2 N2 58 37 38 0 125.518 -2.844 0.006 -0.014 0.300 N2 C1 #2 N1 38 37 58 0 125.518 -2.844 0.009 -0.020 0.300 N1 C1 #2 H2 58 37 5 0 116.222 2.906 0.006 0.014 0.300 H2 C1 #2 N1 5 37 58 0 116.222 2.906 0.001 0.001 0.100 N2 C1 #2 H2 38 37 5 0 117.403 1.815 0.009 0.016 0.389 H2 C1 #2 N2 5 37 38 0 117.403 1.815 0.001 0.001 0.267 C1 N2 #3 C2 37 38 63 0 108.596 -1.585 0.009 -0.011 0.300 C2 N2 #3 C1 63 38 37 0 108.596 -1.585 0.012 -0.015 0.300 N2 C2 #4 C3 38 63 64 0 128.025 1.512 0.012 0.014 0.300 C3 C2 #4 N2 64 63 38 0 128.025 1.512 0.010 0.011 0.300 N2 C2 #4 N5 38 63 39 0 126.600 1.786 0.012 0.016 0.300 N5 C2 #4 N2 39 63 38 0 126.600 1.786 0.007 0.009 0.300 C3 C2 #4 N5 64 63 39 0 102.923 -4.332 0.010 -0.045 0.409 N5 C2 #4 C3 39 63 64 0 102.923 -4.332 0.007 -0.032 0.422 C2 C3 #5 C4 63 64 37 0 118.026 0.060 0.010 0.000 0.299 C4 C3 #5 C2 37 64 63 0 118.026 0.060 0.025 0.000 0.059 C2 C3 #5 N4 63 64 66 0 110.211 -1.410 0.010 -0.006 0.171 N4 C3 #5 C2 66 64 63 0 110.211 -1.410 0.012 -0.003 0.078 C4 C3 #5 N4 37 64 66 0 131.145 0.808 0.025 0.015 0.300 N4 C3 #5 C4 66 64 37 0 131.145 0.808 0.012 0.007 0.300 N1 C4 #6 C3 58 37 64 0 111.896 5.646 0.008 0.033 0.300 C3 C4 #6 N1 64 37 58 0 111.896 5.646 0.025 0.104 0.300 N1 C4 #6 N3 58 37 40 0 121.328 1.911 0.008 0.011 0.300 N3 C4 #6 N1 40 37 58 0 121.328 1.911 -0.001 -0.001 0.300 C3 C4 #6 N3 64 37 40 0 125.370 1.829 0.025 0.034 0.300 N3 C4 #6 C3 40 37 64 0 125.370 1.829 -0.001 -0.001 0.300 C4 N3 #7 H3 37 40 28 0 112.941 2.653 -0.001 -0.002 0.423 H3 N3 #7 C4 28 40 37 0 112.941 2.653 0.000 0.000 0.186 C4 N3 #7 H4 37 40 28 0 110.270 -0.018 -0.001 0.000 0.423 H4 N3 #7 C4 28 40 37 0 110.270 -0.018 0.003 0.000 0.186 H3 N3 #7 H4 28 40 28 0 112.509 3.349 0.000 0.000 0.094 H4 N3 #7 H3 28 40 28 0 112.509 3.349 0.003 0.002 0.094 C3 N4 #8 C5 64 66 63 0 104.337 0.558 0.012 -0.003 -0.173 C5 N4 #8 C3 63 66 64 0 104.337 0.558 0.006 0.002 0.213 N4 C5 #9 N5 66 63 39 0 111.164 0.299 0.006 0.003 0.525 N5 C5 #9 N4 39 63 66 0 111.164 0.299 0.007 0.002 0.436 N4 C5 #9 H5 66 63 5 0 125.639 0.505 0.006 0.004 0.464 H5 C5 #9 N4 5 63 66 0 125.639 0.505 0.003 0.000 0.110 N5 C5 #9 H5 39 63 5 0 122.908 1.781 0.007 0.022 0.654 H5 C5 #9 N5 5 63 39 0 122.908 1.781 0.003 0.000 0.009 C2 N5 #10 C5 63 39 63 0 107.189 -2.410 0.007 -0.020 0.469 C5 N5 #10 C2 63 39 63 0 107.189 -2.410 0.007 -0.021 0.469 C2 N5 #10 C6 63 39 1 0 122.289 -1.091 0.007 -0.010 0.500 C6 N5 #10 C2 1 39 63 0 122.289 -1.091 0.014 -0.012 0.313 C5 N5 #10 C6 63 39 1 0 125.245 1.865 0.007 0.017 0.500 C6 N5 #10 C5 1 39 63 0 125.245 1.865 0.014 0.020 0.313 N5 C6 #11 C7 39 1 1 0 111.360 2.190 0.014 0.046 0.595 C7 C6 #11 N5 1 1 39 0 111.360 2.190 0.041 0.032 0.144 N5 C6 #11 H6 39 1 5 0 107.184 0.885 0.014 0.019 0.607 H6 C6 #11 N5 5 1 39 0 107.184 0.885 0.002 0.000 0.092 N5 C6 #11 H7 39 1 5 0 107.114 0.815 0.014 0.017 0.607 H7 C6 #11 N5 5 1 39 0 107.114 0.815 0.002 0.000 0.092 C7 C6 #11 H6 1 1 5 0 110.524 -0.025 0.041 -0.001 0.227 H6 C6 #11 C7 5 1 1 0 110.524 -0.025 0.002 0.000 0.070 C7 C6 #11 H7 1 1 5 0 111.450 0.901 0.041 0.021 0.227 H7 C6 #11 C7 5 1 1 0 111.450 0.901 0.002 0.000 0.070 H6 C6 #11 H7 5 1 5 0 109.046 0.210 0.002 0.000 0.115 H7 C6 #11 H6 5 1 5 0 109.046 0.210 0.002 0.000 0.115 C6 C7 #12 O1 1 1 6 0 111.033 2.900 0.041 0.051 0.173 O1 C7 #12 C6 6 1 1 0 111.033 2.900 0.017 0.052 0.417 C6 C7 #12 H8 1 1 5 0 108.698 -1.851 0.041 -0.043 0.227 H8 C7 #12 C6 5 1 1 0 108.698 -1.851 0.003 -0.001 0.070 C6 C7 #12 H9 1 1 5 0 110.442 -0.107 0.041 -0.002 0.227 H9 C7 #12 C6 5 1 1 0 110.442 -0.107 0.003 0.000 0.070 O1 C7 #12 H8 6 1 5 0 108.029 -0.548 0.017 -0.010 0.436 H8 C7 #12 O1 5 1 6 0 108.029 -0.548 0.003 0.000 0.013 O1 C7 #12 H9 6 1 5 0 109.878 1.301 0.017 0.024 0.436 H9 C7 #12 O1 5 1 6 0 109.878 1.301 0.003 0.000 0.013 H8 C7 #12 H9 5 1 5 0 108.688 -0.148 0.003 0.000 0.115 H9 C7 #12 H8 5 1 5 0 108.688 -0.148 0.003 0.000 0.115 C7 O1 #13 C8 1 6 1 0 113.451 6.525 0.017 0.087 0.309 C8 O1 #13 C7 1 6 1 0 113.451 6.525 0.024 0.121 0.309 O1 C8 #14 P1 6 1 25 0 111.342 7.744 0.024 0.139 0.300 P1 C8 #14 O1 25 1 6 0 111.342 7.744 0.031 0.298 0.500 O1 C8 #14 H10 6 1 5 0 111.497 2.920 0.024 0.076 0.436 H10 C8 #14 O1 5 1 6 0 111.497 2.920 0.002 0.000 0.013 O1 C8 #14 H11 6 1 5 0 107.646 -0.931 0.024 -0.024 0.436 H11 C8 #14 O1 5 1 6 0 107.646 -0.931 0.001 0.000 0.013 P1 C8 #14 H10 25 1 5 0 110.148 0.662 0.031 0.018 0.350 H10 C8 #14 P1 5 1 25 0 110.148 0.662 0.002 0.000 0.050 P1 C8 #14 H11 25 1 5 0 107.316 -2.170 0.031 -0.058 0.350 H11 C8 #14 P1 5 1 25 0 107.316 -2.170 0.001 0.000 0.050 H10 C8 #14 H11 5 1 5 0 108.735 -0.101 0.002 0.000 0.115 H11 C8 #14 H10 5 1 5 0 108.735 -0.101 0.001 0.000 0.115 C8 P1 #15 O2 1 25 32 0 114.132 6.241 0.031 0.144 0.300 O2 P1 #15 C8 32 25 1 0 114.132 6.241 0.012 0.057 0.300 C8 P1 #15 O3 1 25 32 0 110.868 2.977 0.031 0.069 0.300 O3 P1 #15 C8 32 25 1 0 110.868 2.977 -0.012 -0.027 0.300 C8 P1 #15 O4 1 25 6 0 101.218 2.930 0.031 0.068 0.300 O4 P1 #15 C8 6 25 1 0 101.218 2.930 -0.013 -0.028 0.300 O2 P1 #15 O3 32 25 32 0 120.062 -2.795 0.012 -0.025 0.300 O3 P1 #15 O2 32 25 32 0 120.062 -2.795 -0.012 0.025 0.300 O2 P1 #15 O4 32 25 6 0 104.848 -4.840 0.012 -0.044 0.300 O4 P1 #15 O2 6 25 32 0 104.848 -4.840 -0.013 0.047 0.300 O3 P1 #15 O4 32 25 6 0 102.942 -6.746 -0.012 0.061 0.300 O4 P1 #15 O3 6 25 32 0 102.942 -6.746 -0.013 0.066 0.300 P1 O4 #18 H12 25 6 24 0 104.424 -14.109 -0.013 0.160 0.350 H12 O4 #18 P1 24 6 25 0 104.424 -14.109 -0.003 0.005 0.050 TOTAL STRETCH-BEND STRAIN ENERGY = 1.5352 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 H1 #19 37 58 37 36 -23.543 0.304 0.025 C1 N1 H1 C4 #6 37 58 36 37 20.804 0.237 0.025 C4 N1 H1 C1 #2 37 58 36 37 -21.342 0.250 0.025 N1 C1 N2 H2 #20 58 37 38 5 9.793 0.074 0.035 N1 C1 H2 N2 #3 58 37 5 38 -8.877 0.060 0.035 N2 C1 H2 N1 #1 38 37 5 58 8.971 0.062 0.035 N2 C2 C3 N5 #10 38 63 64 39 16.620 0.303 0.050 N2 C2 N5 C3 #5 38 63 39 64 -16.300 0.291 0.050 C3 C2 N5 N2 #3 64 63 39 38 13.366 0.196 0.050 C2 C3 C4 N4 #8 63 64 37 66 7.516 0.050 0.040 C2 C3 N4 C4 #6 63 64 66 37 -7.068 0.044 0.040 C4 C3 N4 C2 #4 37 64 66 63 8.820 0.068 0.040 N1 C4 C3 N3 #7 58 37 64 40 -10.944 0.092 0.035 N1 C4 N3 C3 #5 58 37 40 64 11.901 0.109 0.035 C3 C4 N3 N1 #1 64 37 40 58 -12.476 0.119 0.035 C4 N3 H3 H4 #22 37 40 28 28 48.662 0.208 0.004 C4 N3 H4 H3 #21 37 40 28 28 -47.484 0.198 0.004 H3 N3 H4 C4 #6 28 40 28 37 48.457 0.206 0.004 N4 C5 N5 H5 #23 66 63 39 5 -4.923 0.036 0.068 N4 C5 H5 N5 #10 66 63 5 39 5.651 0.048 0.068 N5 C5 H5 N4 #8 39 63 5 66 -5.470 0.045 0.068 C2 N5 C5 C6 #11 63 39 63 1 20.515 0.111 0.012 C2 N5 C6 C5 #9 63 39 1 63 -23.331 0.143 0.012 C5 N5 C6 C2 #4 63 39 1 63 24.202 0.154 0.012 TOTAL OUT-OF-PLANE STRAIN ENERGY = 3.4054 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 58 37 38 63 0 -6.481 0.089 0.000 7.000 0.000 N1 C4 #6 C3 #5 C2 58 37 64 63 0 -4.608 0.045 0.000 7.000 0.000 N1 C4 #6 C3 #5 N4 58 37 64 66 0 165.390 0.445 0.000 7.000 0.000 N1 C4 #6 N3 #7 H3 58 37 40 28 0 -30.813 1.050 0.000 4.000 0.000 N1 C4 #6 N3 #7 H4 58 37 40 28 0 -157.646 0.579 0.000 4.000 0.000 C1 N1 #1 C4 #6 C3 37 58 37 64 0 13.764 0.340 0.000 6.000 0.000 C1 N1 #1 C4 #6 N3 37 58 37 40 0 -179.078 0.002 0.000 6.000 0.000 C1 N2 #3 C2 #4 C3 37 38 63 64 0 16.127 0.540 0.000 7.000 0.000 C1 N2 #3 C2 #4 N5 37 38 63 39 0 -143.001 2.535 0.000 7.000 0.000 N2 C1 #2 N1 #1 C4 38 37 58 37 0 -8.579 0.134 0.000 6.000 0.000 N2 C1 #2 N1 #1 H1 38 37 58 36 0 145.621 1.913 0.000 6.000 0.000 N2 C2 #4 C3 #5 C4 38 63 64 37 0 -11.173 0.263 0.000 7.000 0.000 N2 C2 #4 C3 #5 N4 38 63 64 66 0 176.840 0.021 0.000 7.000 0.000 N2 C2 #4 N5 #10 C5 38 63 39 63 0 -177.590 0.007 0.000 4.000 0.000 N2 C2 #4 N5 #10 C6 38 63 39 1 0 26.901 0.819 0.000 4.000 0.000 C2 N2 #3 C1 #2 H2 63 38 37 5 0 162.473 0.635 0.000 7.000 0.000 C2 C3 #5 C4 #6 N3 63 64 37 40 0 -171.144 0.166 0.000 7.000 0.000 C2 C3 #5 N4 #8 C5 63 64 66 63 0 13.161 0.363 0.000 7.000 0.000 C2 N5 #10 C5 #9 N4 63 39 63 66 0 -12.285 0.181 0.000 4.000 0.000 C2 N5 #10 C5 #9 H5 63 39 63 5 0 173.582 0.050 0.000 4.000 0.000 C2 N5 #10 C6 #11 C7 63 39 1 1 0 66.005 -0.068 0.000 -0.080 -0.056 C2 N5 #10 C6 #11 H6 63 39 1 5 0 -172.999 -0.004 0.000 0.000 -0.113 C2 N5 #10 C6 #11 H7 63 39 1 5 0 -56.086 -0.001 0.000 0.000 -0.113 C3 C2 #4 N5 #10 C5 64 63 39 63 0 19.145 0.430 0.000 4.000 0.000 C3 C2 #4 N5 #10 C6 64 63 39 1 0 -136.363 1.905 0.000 4.000 0.000 C3 C4 #6 N1 #1 H1 64 37 58 36 0 -139.751 2.505 0.000 6.000 0.000 C3 C4 #6 N3 #7 H3 64 37 40 28 0 134.537 2.032 0.000 4.000 0.000 C3 C4 #6 N3 #7 H4 64 37 40 28 0 7.705 0.072 0.000 4.000 0.000 C3 N4 #8 C5 #9 N5 64 66 63 39 0 -0.479 0.000 0.000 7.000 0.000 C3 N4 #8 C5 #9 H5 64 66 63 5 0 173.460 0.091 0.000 7.000 0.000 C4 N1 #1 C1 #2 H2 37 58 37 5 0 -177.650 0.010 0.000 6.000 0.000 C4 C3 #5 C2 #4 N5 37 64 63 39 0 151.762 1.567 0.000 7.000 0.000 C4 C3 #5 N4 #8 C5 37 64 66 63 0 -157.435 1.031 0.000 7.000 0.000 N3 C4 #6 N1 #1 H1 40 37 58 36 0 27.407 1.271 0.000 6.000 0.000 N3 C4 #6 C3 #5 N4 40 37 64 66 0 -1.147 0.003 0.000 7.000 0.000 N4 C3 #5 C2 #4 N5 66 64 63 39 0 -20.226 0.837 0.000 7.000 0.000 N4 C5 #9 N5 #10 C6 66 63 39 1 0 142.303 1.496 0.000 4.000 0.000 C5 N5 #10 C6 #11 C7 63 39 1 1 0 -84.987 -0.100 0.000 -0.080 -0.056 C5 N5 #10 C6 #11 H6 63 39 1 5 0 36.010 -0.039 0.000 0.000 -0.113 C5 N5 #10 C6 #11 H7 63 39 1 5 0 152.922 -0.048 0.000 0.000 -0.113 N5 C6 #11 C7 #12 O1 39 1 1 6 0 -70.638 0.023 0.000 0.000 0.300 N5 C6 #11 C7 #12 H8 39 1 1 5 0 170.664 0.016 0.000 0.000 0.278 N5 C6 #11 C7 #12 H9 39 1 1 5 0 51.509 0.014 0.000 0.000 0.278 C6 N5 #10 C5 #9 H5 1 39 63 5 0 -31.830 1.113 0.000 4.000 0.000 C6 C7 #12 O1 #13 C8 1 1 6 1 0 174.247 0.023 -0.681 0.755 0.755 C7 O1 #13 C8 #14 P1 1 6 1 25 0 -104.115 0.167 0.000 0.000 0.200 C7 O1 #13 C8 #14 H10 1 6 1 5 0 19.345 1.026 0.571 0.319 0.570 C7 O1 #13 C8 #14 H11 1 6 1 5 0 138.523 0.658 0.571 0.319 0.570 O1 C7 #12 C6 #11 H6 6 1 1 5 0 170.341 0.043 -0.654 1.072 0.279 O1 C7 #12 C6 #11 H7 6 1 1 5 0 48.910 0.090 -0.654 1.072 0.279 O1 C8 #14 P1 #15 O2 6 1 25 32 0 -54.559 0.006 0.000 0.000 0.300 O1 C8 #14 P1 #15 O3 6 1 25 32 0 166.133 0.038 0.000 0.000 0.300 O1 C8 #14 P1 #15 O4 6 1 25 6 0 57.472 0.001 0.000 0.000 0.300 C8 O1 #13 C7 #12 H8 1 6 1 5 0 -66.652 0.685 0.571 0.319 0.570 C8 O1 #13 C7 #12 H9 1 6 1 5 0 51.773 0.685 0.571 0.319 0.570 C8 P1 #15 O4 #18 H12 1 25 6 24 0 145.658 0.398 0.000 0.000 0.650 O2 P1 #15 C8 #14 H10 32 25 1 5 0 -178.783 0.000 0.000 -0.130 0.214 O2 P1 #15 C8 #14 H11 32 25 1 5 0 63.003 -0.102 0.000 -0.130 0.214 O2 P1 #15 O4 #18 H12 32 25 6 24 0 -95.409 -5.785 -5.891 -3.332 0.290 O3 P1 #15 C8 #14 H10 32 25 1 5 0 41.908 -0.013 0.000 -0.130 0.214 O3 P1 #15 C8 #14 H11 32 25 1 5 0 -76.305 -0.086 0.000 -0.130 0.214 O3 P1 #15 O4 #18 H12 32 25 6 24 0 30.937 -6.215 -5.891 -3.332 0.290 O4 P1 #15 C8 #14 H10 6 25 1 5 0 -66.752 0.015 0.000 0.000 0.495 O4 P1 #15 C8 #14 H11 6 25 1 5 0 175.034 0.008 0.000 0.000 0.495 H1 N1 #1 C1 #2 H2 36 58 37 5 0 -23.450 0.950 0.000 6.000 0.000 H6 C6 #11 C7 #12 H8 5 1 1 5 0 51.642 -0.607 0.284 -1.386 0.314 H6 C6 #11 C7 #12 H9 5 1 1 5 0 -67.512 -0.975 0.284 -1.386 0.314 H7 C6 #11 C7 #12 H8 5 1 1 5 0 -69.789 -1.009 0.284 -1.386 0.314 H7 C6 #11 C7 #12 H9 5 1 1 5 0 171.057 -0.015 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 14.3167 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -123.650 34.332 75.041 -40.709 -150.544 -7.439 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.555 5.277 7.486 -2.209 -1.804 3.975 0.064 C3 #5 C1 #2 2.652 6.432 9.014 -2.582 10.913 4.193 0.068 C4 #6 N2 #3 2.888 1.611 2.677 -1.066 -22.160 3.995 0.065 N3 #7 C1 #2 3.635 -0.012 0.265 -0.277 -31.690 4.055 0.068 N3 #7 N2 #3 4.282 -0.051 0.016 -0.067 39.119 3.816 0.072 N3 #7 C2 #4 3.709 -0.035 0.207 -0.243 -6.285 4.055 0.068 N4 #8 N1 #1 3.605 -0.072 0.084 -0.156 6.894 3.650 0.072 N4 #8 C1 #2 3.999 -0.062 0.055 -0.117 -24.154 3.955 0.063 N4 #8 N2 #3 3.574 -0.070 0.104 -0.174 22.025 3.680 0.072 N4 #8 N3 #7 3.123 0.209 0.685 -0.476 39.936 3.767 0.070 C5 #9 N1 #1 4.273 -0.055 0.025 -0.080 -0.502 3.975 0.064 C5 #9 C1 #2 4.300 -0.066 0.049 -0.115 1.452 4.193 0.068 C5 #9 N2 #3 3.512 0.020 0.322 -0.302 -1.447 3.995 0.065 C5 #9 C4 #6 3.489 0.186 0.634 -0.448 1.184 4.193 0.068 C5 #9 N3 #7 4.302 -0.061 0.032 -0.092 -2.506 4.055 0.068 N5 #10 N1 #1 3.785 -0.070 0.086 -0.155 -0.738 3.846 0.070 N5 #10 C1 #2 3.430 0.161 0.598 -0.437 1.775 4.095 0.069 N5 #10 C4 #6 3.431 0.159 0.594 -0.435 1.570 4.095 0.069 N5 #10 N3 #7 4.568 -0.044 0.010 -0.054 -3.081 3.938 0.072 C6 #11 C1 #2 4.037 -0.066 0.075 -0.141 10.820 4.075 0.067 C6 #11 N2 #3 3.003 0.599 1.281 -0.682 -11.822 3.843 0.069 C6 #11 C3 #5 3.438 0.129 0.531 -0.402 4.147 4.075 0.067 C6 #11 C4 #6 4.532 -0.050 0.017 -0.066 8.539 4.075 0.067 C6 #11 N4 #8 3.534 -0.049 0.165 -0.215 -10.041 3.795 0.067 C7 #12 C1 #2 4.069 -0.067 0.068 -0.134 11.761 4.075 0.067 C7 #12 N2 #3 3.462 -0.019 0.253 -0.272 -15.012 3.843 0.069 C7 #12 C2 #4 3.107 0.828 1.598 -0.770 2.328 4.075 0.067 C7 #12 C3 #5 3.781 -0.046 0.171 -0.217 5.514 4.075 0.067 C7 #12 C4 #6 4.530 -0.050 0.017 -0.066 9.359 4.075 0.067 C7 #12 N4 #8 4.029 -0.060 0.031 -0.091 -12.886 3.795 0.067 C7 #12 C5 #9 3.313 0.296 0.807 -0.511 0.757 4.075 0.067 O1 #13 N1 #1 3.633 -0.074 0.071 -0.144 9.038 3.621 0.074 O1 #13 C1 #2 3.123 0.428 0.991 -0.563 -30.537 3.936 0.063 O1 #13 N2 #3 2.871 0.579 1.276 -0.697 36.094 3.652 0.073 O1 #13 C2 #4 3.007 0.760 1.478 -0.718 -6.412 3.936 0.063 O1 #13 C3 #5 3.719 -0.053 0.128 -0.181 -11.209 3.936 0.063 O1 #13 C4 #6 4.079 -0.060 0.040 -0.099 -20.765 3.936 0.063 O1 #13 C5 #9 4.038 -0.061 0.045 -0.106 -1.660 3.936 0.063 O1 #13 N5 #10 3.028 0.441 1.048 -0.607 -2.157 3.799 0.070 C8 #14 N1 #1 4.095 -0.059 0.028 -0.086 -4.015 3.819 0.068 C8 #14 C1 #2 3.880 -0.060 0.124 -0.183 12.327 4.075 0.067 C8 #14 N2 #3 4.040 -0.063 0.036 -0.099 -12.891 3.843 0.069 C8 #14 C2 #4 4.190 -0.064 0.046 -0.111 2.311 4.075 0.067 C8 #14 C3 #5 4.590 -0.047 0.014 -0.061 4.553 4.075 0.067 C8 #14 C4 #6 4.612 -0.046 0.013 -0.059 9.195 4.075 0.067 C8 #14 N5 #10 4.297 -0.058 0.024 -0.082 1.018 3.961 0.070 C8 #14 C6 #11 3.771 -0.063 0.117 -0.180 4.664 3.938 0.068 P1 #15 N1 #1 3.348 -0.044 0.486 -0.530 -20.485 3.707 0.137 P1 #15 C1 #2 3.734 -0.095 0.292 -0.387 53.551 3.995 0.125 P1 #15 N2 #3 4.359 -0.081 0.018 -0.099 -50.018 3.735 0.137 P1 #15 C2 #4 4.356 -0.101 0.040 -0.141 9.304 3.995 0.125 P1 #15 C3 #5 4.220 -0.113 0.061 -0.174 20.695 3.995 0.125 P1 #15 C4 #6 3.759 -0.102 0.269 -0.371 47.074 3.995 0.125 P1 #15 N3 #7 4.123 -0.114 0.050 -0.164 -83.889 3.816 0.136 P1 #15 C7 #12 3.602 -0.103 0.296 -0.399 22.367 3.842 0.131 O2 #16 N1 #1 2.251 8.708 12.008 -3.301 24.540 3.650 0.074 O2 #16 C1 #2 2.795 2.052 3.264 -1.212 -57.773 3.955 0.064 O2 #16 N2 #3 3.803 -0.071 0.048 -0.119 46.424 3.680 0.074 O2 #16 C2 #4 4.048 -0.063 0.048 -0.111 -8.114 3.955 0.064 O2 #16 C3 #5 3.857 -0.063 0.089 -0.152 -18.347 3.955 0.064 O2 #16 C4 #6 3.017 0.798 1.542 -0.744 -47.421 3.955 0.064 O2 #16 N3 #7 3.435 -0.034 0.229 -0.263 81.476 3.767 0.072 O2 #16 C7 #12 4.350 -0.045 0.012 -0.056 -20.076 3.795 0.069 O2 #16 O1 #13 3.240 -0.023 0.274 -0.297 40.276 3.590 0.076 O3 #17 O1 #13 3.977 -0.058 0.020 -0.078 32.901 3.590 0.076 O4 #18 N1 #1 3.401 -0.059 0.162 -0.222 13.283 3.621 0.074 O4 #18 C1 #2 4.024 -0.061 0.047 -0.108 -32.748 3.936 0.063 O4 #18 C2 #4 3.890 -0.063 0.073 -0.135 -6.851 3.936 0.063 O4 #18 C3 #5 3.412 0.047 0.365 -0.318 -16.808 3.936 0.063 O4 #18 C4 #6 3.198 0.281 0.763 -0.482 -36.346 3.936 0.063 O4 #18 N3 #7 3.375 -0.021 0.258 -0.279 67.304 3.742 0.071 O4 #18 N4 #8 3.819 -0.065 0.033 -0.099 37.415 3.590 0.074 O4 #18 C5 #9 4.170 -0.056 0.030 -0.086 -2.215 3.936 0.063 O4 #18 N5 #10 4.083 -0.059 0.027 -0.087 -2.949 3.799 0.070 O4 #18 C6 #11 4.328 -0.044 0.011 -0.055 -14.952 3.771 0.068 O4 #18 C7 #12 3.314 0.021 0.337 -0.315 -21.319 3.771 0.068 O4 #18 O1 #13 3.035 0.107 0.536 -0.429 34.865 3.558 0.076 H1 #19 C2 #4 3.462 -0.031 0.025 -0.056 4.554 3.403 0.031 H1 #19 C3 #5 3.131 -0.019 0.089 -0.108 8.130 3.403 0.031 H1 #19 N3 #7 2.586 -0.017 0.019 -0.036 -38.867 2.602 0.017 H1 #19 P1 #15 2.824 -0.001 0.287 -0.288 61.848 3.174 0.067 H1 #19 O2 #16 1.457 3.396 4.564 -1.168 -95.642 2.494 0.019 H2 #20 C2 #4 3.168 0.061 0.220 -0.158 1.224 3.793 0.025 H2 #20 C3 #5 3.724 -0.024 0.031 -0.055 2.998 3.793 0.025 H2 #20 C4 #6 3.305 0.014 0.135 -0.121 5.134 3.793 0.025 H2 #20 O1 #13 3.363 -0.035 0.031 -0.066 -8.173 3.325 0.035 H2 #20 P1 #15 3.870 -0.043 0.014 -0.057 14.884 3.449 0.061 H2 #20 O2 #16 2.821 0.080 0.299 -0.218 -16.484 3.368 0.034 H2 #20 H1 #19 2.260 0.102 0.269 -0.167 7.392 2.792 0.021 H3 #21 N1 #1 2.556 0.162 0.440 -0.278 -6.844 3.146 0.036 H3 #21 C3 #5 3.239 -0.028 0.059 -0.087 6.882 3.403 0.031 H3 #21 P1 #15 3.644 -0.043 0.011 -0.054 42.109 3.174 0.067 H3 #21 H1 #19 2.331 -0.001 0.090 -0.091 25.493 2.614 0.022 H4 #22 N1 #1 3.195 -0.036 0.030 -0.065 -5.495 3.146 0.036 H4 #22 C3 #5 2.574 0.436 0.818 -0.382 8.625 3.403 0.031 H5 #23 C2 #4 3.241 0.033 0.169 -0.137 1.197 3.793 0.025 H5 #23 C3 #5 3.188 0.053 0.205 -0.152 2.621 3.793 0.025 H5 #23 C6 #11 2.873 0.173 0.415 -0.242 3.267 3.599 0.028 H5 #23 C7 #12 3.705 -0.027 0.019 -0.046 3.714 3.599 0.028 H6 #24 C2 #4 3.342 0.006 0.118 -0.112 0.000 3.793 0.025 H6 #24 C5 #9 2.660 0.850 1.335 -0.485 0.000 3.793 0.025 H6 #24 O1 #13 3.398 -0.035 0.027 -0.061 0.000 3.325 0.035 H6 #24 H5 #23 2.582 0.014 0.121 -0.107 0.000 2.970 0.022 H7 #25 C1 #2 3.955 -0.023 0.014 -0.037 0.000 3.793 0.025 H7 #25 N2 #3 2.791 0.155 0.408 -0.253 0.000 3.450 0.032 H7 #25 C2 #4 2.721 0.661 1.082 -0.421 0.000 3.793 0.025 H7 #25 C3 #5 3.955 -0.023 0.014 -0.037 0.000 3.793 0.025 H7 #25 C5 #9 3.325 0.009 0.125 -0.116 0.000 3.793 0.025 H7 #25 O1 #13 2.667 0.201 0.496 -0.296 0.000 3.325 0.035 H8 #26 N5 #10 3.409 -0.023 0.063 -0.086 0.000 3.633 0.028 H8 #26 C8 #14 2.694 0.449 0.815 -0.366 0.000 3.599 0.028 H8 #26 H6 #24 2.454 0.069 0.218 -0.149 0.000 2.970 0.022 H8 #26 H7 #25 2.584 0.013 0.120 -0.107 0.000 2.970 0.022 H9 #27 C2 #4 3.345 0.005 0.117 -0.111 0.000 3.793 0.025 H9 #27 C3 #5 3.613 -0.022 0.045 -0.068 0.000 3.793 0.025 H9 #27 N4 #8 3.633 -0.028 0.013 -0.041 0.000 3.368 0.034 H9 #27 C5 #9 3.066 0.122 0.317 -0.196 0.000 3.793 0.025 H9 #27 N5 #10 2.689 0.525 0.923 -0.398 0.000 3.633 0.028 H9 #27 C8 #14 2.607 0.674 1.126 -0.452 0.000 3.599 0.028 H9 #27 P1 #15 3.347 -0.059 0.089 -0.147 0.000 3.449 0.061 H9 #27 O4 #18 2.638 0.241 0.557 -0.317 0.000 3.325 0.035 H9 #27 H6 #24 2.581 0.014 0.122 -0.108 0.000 2.970 0.022 H9 #27 H7 #25 3.098 -0.020 0.013 -0.033 0.000 2.970 0.022 H10 #28 C7 #12 2.464 1.256 1.904 -0.648 0.000 3.599 0.028 H10 #28 O3 #17 2.906 0.032 0.212 -0.180 0.000 3.368 0.034 H10 #28 O4 #18 2.949 0.002 0.156 -0.154 0.000 3.325 0.035 H10 #28 H8 #26 2.405 0.103 0.273 -0.170 0.000 2.970 0.022 H10 #28 H9 #27 2.476 0.056 0.197 -0.141 0.000 2.970 0.022 H11 #29 C7 #12 3.221 -0.004 0.112 -0.116 0.000 3.599 0.028 H11 #29 O2 #16 3.079 -0.018 0.106 -0.124 0.000 3.368 0.034 H11 #29 O3 #17 3.106 -0.022 0.095 -0.117 0.000 3.368 0.034 H11 #29 O4 #18 3.614 -0.029 0.012 -0.041 0.000 3.325 0.035 H12 #30 C4 #6 3.649 -0.027 0.013 -0.040 20.694 3.403 0.031 H12 #30 C8 #14 3.450 -0.030 0.017 -0.047 9.961 3.276 0.033 H12 #30 O3 #17 2.341 -0.015 0.041 -0.056 -49.479 2.494 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6,6,6-TRIFLUORO-5-TRIFLUOROMETHYL-2-IMINO-1-THIO-3,4-DITHIA 981051419 New Structure Name/Conformational Index: KIYGAA ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR F1 #3 F F2 #4 F F3 #5 F C3 #6 CR F4 #7 F F5 #8 F F6 #9 F S1 #10 S S2 #11 S C4 #12 C=N N1 #13 N=C C5 #14 C=SN N2 #15 NC=S S3 #16 S=C H1 #17 HC H2 #18 HN=C H3 #19 HNCS H4 #20 HNCS OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 F1 #3 11 F2 #4 11 F3 #5 11 C3 #6 1 F4 #7 11 F5 #8 11 F6 #9 11 S1 #10 15 S2 #11 15 C4 #12 3 N1 #13 9 C5 #14 3 N2 #15 10 S3 #16 16 H1 #17 5 H2 #18 27 H3 #19 28 H4 #20 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 F1 #3 0.000 F2 #4 0.000 F3 #5 0.000 C3 #6 0.000 F4 #7 0.000 F5 #8 0.000 F6 #9 0.000 S1 #10 0.000 S2 #11 0.000 C4 #12 0.000 N1 #13 0.000 C5 #14 0.000 N2 #15 0.000 S3 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.230 C2 #2 1.020 F1 #3 -0.340 F2 #4 -0.340 F3 #5 -0.340 C3 #6 1.020 F4 #7 -0.340 F5 #8 -0.340 F6 #9 -0.340 S1 #10 -0.230 S2 #11 -0.141 C4 #12 0.591 N1 #13 -0.850 C5 #14 0.440 N2 #15 -0.800 S3 #16 -0.380 H1 #17 0.000 H2 #18 0.400 H3 #19 0.370 H4 #20 0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 26.60511 Bond Stretching 0.91828 Angle Bending 12.67929 Out-of-Plane Bending -0.05687 Stretch-Bend -0.52011 Bond Torsion Rotatable Bonds 1.58463 Ring Bonds 0.00000 Total Torsion 1.58463 Nonbonded vdW Repulsion 27.38047 vdW Attraction -19.17035 Net vdW 8.21013 Electrostatic 3.78976 RMS gradient = 3.04E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 1 0 1.507 1.508 -0.001 0.001 4.258 C1 #1 C3 #6 1 1 0 1.503 1.508 -0.005 0.006 4.258 C1 #1 S1 #10 1 15 0 1.859 1.805 0.054 0.548 2.893 C1 #1 H1 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #2 F1 #3 1 11 0 1.351 1.360 -0.009 0.032 6.011 C2 #2 F2 #4 1 11 0 1.357 1.360 -0.003 0.005 6.011 C2 #2 F3 #5 1 11 0 1.348 1.360 -0.012 0.059 6.011 C3 #6 F4 #7 1 11 0 1.351 1.360 -0.009 0.040 6.011 C3 #6 F5 #8 1 11 0 1.353 1.360 -0.007 0.021 6.011 C3 #6 F6 #9 1 11 0 1.349 1.360 -0.011 0.058 6.011 S1 #10 S2 #11 15 15 0 2.062 2.050 0.012 0.027 2.531 S2 #11 C4 #12 15 3 0 1.730 1.748 -0.018 0.081 3.536 C4 #12 N1 #13 3 9 0 1.288 1.290 -0.002 0.004 10.077 C4 #12 C5 #14 3 3 1 1.498 1.489 0.009 0.023 4.418 N1 #13 H2 #18 9 27 0 1.026 1.026 0.000 0.000 6.230 C5 #14 N2 #15 3 10 0 1.372 1.369 0.003 0.003 5.829 C5 #14 S3 #16 3 16 0 1.660 1.665 -0.005 0.008 4.735 N2 #15 H3 #19 10 28 0 1.013 1.015 -0.002 0.001 6.663 N2 #15 H4 #20 10 28 0 1.014 1.015 -0.001 0.000 6.663 TOTAL BOND STRAIN ENERGY = 0.9183 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 1 1 1 0 106.441 109.608 -3.167 0.191 0.851 C2 C1 #1 S1 1 1 15 0 110.252 107.397 2.855 0.130 0.743 C2 C1 #1 H1 1 1 5 0 108.517 110.549 -2.032 0.058 0.636 C3 C1 #1 S1 1 1 15 0 113.499 107.397 6.102 0.581 0.743 C3 C1 #1 H1 1 1 5 0 110.246 110.549 -0.303 0.001 0.636 S1 C1 #1 H1 15 1 5 0 107.800 109.609 -1.809 0.042 0.576 C1 C2 #2 F1 1 1 11 0 111.746 108.313 3.433 0.309 1.225 C1 C2 #2 F2 1 1 11 0 110.721 108.313 2.408 0.153 1.225 C1 C2 #2 F3 1 1 11 0 113.147 108.313 4.834 0.606 1.225 F1 C2 #2 F2 11 1 11 0 106.001 106.081 -0.080 0.000 1.638 F1 C2 #2 F3 11 1 11 0 107.684 106.081 1.603 0.091 1.638 F2 C2 #2 F3 11 1 11 0 107.174 106.081 1.093 0.043 1.638 C1 C3 #6 F4 1 1 11 0 111.861 108.313 3.548 0.330 1.225 C1 C3 #6 F5 1 1 11 0 110.756 108.313 2.443 0.158 1.225 C1 C3 #6 F6 1 1 11 0 112.732 108.313 4.419 0.508 1.225 F4 C3 #6 F5 11 1 11 0 106.179 106.081 0.098 0.000 1.638 F4 C3 #6 F6 11 1 11 0 107.751 106.081 1.670 0.099 1.638 F5 C3 #6 F6 11 1 11 0 107.228 106.081 1.147 0.047 1.638 C1 S1 #10 S2 1 15 15 0 103.969 100.316 3.653 0.392 1.377 S1 S2 #11 C4 15 15 3 0 103.659 99.399 4.260 0.542 1.403 S2 C4 #12 N1 15 3 9 0 127.540 119.679 7.861 1.327 1.036 S2 C4 #12 C5 15 3 3 1 107.593 97.562 10.031 2.851 1.390 N1 C4 #12 C5 9 3 3 1 124.565 115.704 8.861 1.696 1.050 C4 N1 #13 H2 3 9 27 0 108.030 108.779 -0.749 0.010 0.818 C4 C5 #14 N2 3 3 10 1 116.633 110.421 6.212 0.914 1.129 C4 C5 #14 S3 3 3 16 1 120.133 111.888 8.245 1.534 1.092 N2 C5 #14 S3 10 3 16 0 123.121 123.150 -0.029 0.000 1.005 C5 N2 #15 H3 3 10 28 0 118.637 120.277 -1.640 0.034 0.575 C5 N2 #15 H4 3 10 28 0 120.587 120.277 0.310 0.001 0.575 H3 N2 #15 H4 28 10 28 0 117.465 115.630 1.835 0.032 0.435 TOTAL ANGLE STRAIN ENERGY = 12.6793 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 1 1 1 0 106.441 -3.167 -0.001 0.002 0.206 C3 C1 #1 C2 1 1 1 0 106.441 -3.167 -0.005 0.007 0.206 C2 C1 #1 S1 1 1 15 0 110.252 2.855 -0.001 -0.001 0.139 S1 C1 #1 C2 15 1 1 0 110.252 2.855 0.054 0.084 0.217 C2 C1 #1 H1 1 1 5 0 108.517 -2.032 -0.001 0.002 0.227 H1 C1 #1 C2 5 1 1 0 108.517 -2.032 0.002 -0.001 0.070 C3 C1 #1 S1 1 1 15 0 113.499 6.102 -0.005 -0.010 0.139 S1 C1 #1 C3 15 1 1 0 113.499 6.102 0.054 0.180 0.217 C3 C1 #1 H1 1 1 5 0 110.246 -0.303 -0.005 0.001 0.227 H1 C1 #1 C3 5 1 1 0 110.246 -0.303 0.002 0.000 0.070 S1 C1 #1 H1 15 1 5 0 107.800 -1.809 0.054 -0.063 0.255 H1 C1 #1 S1 5 1 15 0 107.800 -1.809 0.002 0.000 0.018 C1 C2 #2 F1 1 1 11 0 111.746 3.433 -0.001 -0.002 0.209 F1 C2 #2 C1 11 1 1 0 111.746 3.433 -0.009 -0.047 0.633 C1 C2 #2 F2 1 1 11 0 110.721 2.408 -0.001 -0.002 0.209 F2 C2 #2 C1 11 1 1 0 110.721 2.408 -0.003 -0.013 0.633 C1 C2 #2 F3 1 1 11 0 113.147 4.834 -0.001 -0.003 0.209 F3 C2 #2 C1 11 1 1 0 113.147 4.834 -0.012 -0.089 0.633 F1 C2 #2 F2 11 1 11 0 106.001 -0.080 -0.009 0.001 0.586 F2 C2 #2 F1 11 1 11 0 106.001 -0.080 -0.003 0.000 0.586 F1 C2 #2 F3 11 1 11 0 107.684 1.603 -0.009 -0.020 0.586 F3 C2 #2 F1 11 1 11 0 107.684 1.603 -0.012 -0.027 0.586 F2 C2 #2 F3 11 1 11 0 107.174 1.093 -0.003 -0.005 0.586 F3 C2 #2 F2 11 1 11 0 107.174 1.093 -0.012 -0.019 0.586 C1 C3 #6 F4 1 1 11 0 111.861 3.548 -0.005 -0.008 0.209 F4 C3 #6 C1 11 1 1 0 111.861 3.548 -0.009 -0.053 0.633 C1 C3 #6 F5 1 1 11 0 110.756 2.443 -0.005 -0.006 0.209 F5 C3 #6 C1 11 1 1 0 110.756 2.443 -0.007 -0.027 0.633 C1 C3 #6 F6 1 1 11 0 112.732 4.419 -0.005 -0.010 0.209 F6 C3 #6 C1 11 1 1 0 112.732 4.419 -0.011 -0.080 0.633 F4 C3 #6 F5 11 1 11 0 106.179 0.098 -0.009 -0.001 0.586 F5 C3 #6 F4 11 1 11 0 106.179 0.098 -0.007 -0.001 0.586 F4 C3 #6 F6 11 1 11 0 107.751 1.670 -0.009 -0.023 0.586 F6 C3 #6 F4 11 1 11 0 107.751 1.670 -0.011 -0.028 0.586 F5 C3 #6 F6 11 1 11 0 107.228 1.147 -0.007 -0.012 0.586 F6 C3 #6 F5 11 1 11 0 107.228 1.147 -0.011 -0.019 0.586 C1 S1 #10 S2 1 15 15 0 103.969 3.653 0.054 0.006 0.012 S2 S1 #10 C1 15 15 1 0 103.969 3.653 0.012 0.027 0.238 S1 S2 #11 C4 15 15 3 0 103.659 4.260 0.012 0.033 0.250 C4 S2 #11 S1 3 15 15 0 103.659 4.260 -0.018 -0.047 0.250 S2 C4 #12 N1 15 3 9 0 127.540 7.861 -0.018 -0.173 0.500 N1 C4 #12 S2 9 3 15 0 127.540 7.861 -0.002 -0.014 0.300 S2 C4 #12 C5 15 3 3 1 107.593 10.031 -0.018 -0.221 0.500 C5 C4 #12 S2 3 3 15 1 107.593 10.031 0.009 0.065 0.300 N1 C4 #12 C5 9 3 3 1 124.565 8.861 -0.002 -0.016 0.300 C5 C4 #12 N1 3 3 9 1 124.565 8.861 0.009 0.057 0.300 C4 N1 #13 H2 3 9 27 0 108.030 -0.749 -0.002 0.002 0.464 H2 N1 #13 C4 27 9 3 0 108.030 -0.749 0.000 0.000 0.222 C4 C5 #14 N2 3 3 10 1 116.633 6.212 0.009 0.040 0.300 N2 C5 #14 C4 10 3 3 1 116.633 6.212 0.003 0.012 0.300 C4 C5 #14 S3 3 3 16 1 120.133 8.245 0.009 0.053 0.300 S3 C5 #14 C4 16 3 3 1 120.133 8.245 -0.005 -0.050 0.500 N2 C5 #14 S3 10 3 16 0 123.121 -0.029 0.003 0.000 0.300 S3 C5 #14 N2 16 3 10 0 123.121 -0.029 -0.005 0.000 0.500 C5 N2 #15 H3 3 10 28 0 118.637 -1.640 0.003 -0.001 0.137 H3 N2 #15 C5 28 10 3 0 118.637 -1.640 -0.002 0.000 0.066 C5 N2 #15 H4 3 10 28 0 120.587 0.310 0.003 0.000 0.137 H4 N2 #15 C5 28 10 3 0 120.587 0.310 -0.001 0.000 0.066 H3 N2 #15 H4 28 10 28 0 117.465 1.835 -0.002 -0.001 0.081 H4 N2 #15 H3 28 10 28 0 117.465 1.835 -0.001 0.000 0.081 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5201 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 C4 N1 C5 #14 15 3 9 3 -5.850 0.098 0.130 S2 C4 C5 N1 #13 15 3 3 9 4.864 0.067 0.130 N1 C4 C5 S2 #11 9 3 3 15 -5.632 0.090 0.130 C4 C5 N2 S3 #16 3 3 10 16 3.242 0.030 0.130 C4 C5 S3 N2 #15 3 3 16 10 -3.351 0.032 0.130 N2 C5 S3 C4 #12 10 3 16 3 3.460 0.034 0.130 C5 N2 H3 H4 #20 3 10 28 28 -18.021 -0.135 -0.019 C5 N2 H4 H3 #19 3 10 28 28 18.385 -0.141 -0.019 H3 N2 H4 C5 #14 28 10 28 3 -17.819 -0.132 -0.019 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0569 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 S1 #10 S2 #11 C4 1 15 15 3 0 95.274 -8.229 -1.400 -8.300 1.000 C2 C1 #1 C3 #6 F4 1 1 1 11 0 -58.206 0.933 0.593 0.662 1.120 C2 C1 #1 C3 #6 F5 1 1 1 11 0 -176.443 0.013 0.593 0.662 1.120 C2 C1 #1 C3 #6 F6 1 1 1 11 0 63.412 0.968 0.593 0.662 1.120 C2 C1 #1 S1 #10 S2 1 1 15 15 0 160.168 0.111 -1.438 0.263 0.501 F1 C2 #2 C1 #1 C3 11 1 1 1 0 61.201 0.949 0.593 0.662 1.120 F1 C2 #2 C1 #1 S1 11 1 1 15 0 -175.294 0.005 0.000 0.000 0.300 F1 C2 #2 C1 #1 H1 11 1 1 5 0 -57.442 0.368 0.000 0.516 0.291 F2 C2 #2 C1 #1 C3 11 1 1 1 0 179.118 0.001 0.593 0.662 1.120 F2 C2 #2 C1 #1 S1 11 1 1 15 0 -57.378 0.001 0.000 0.000 0.300 F2 C2 #2 C1 #1 H1 11 1 1 5 0 60.475 0.391 0.000 0.516 0.291 F3 C2 #2 C1 #1 C3 11 1 1 1 0 -60.547 0.944 0.593 0.662 1.120 F3 C2 #2 C1 #1 S1 11 1 1 15 0 62.957 0.002 0.000 0.000 0.300 F3 C2 #2 C1 #1 H1 11 1 1 5 0 -179.190 0.000 0.000 0.516 0.291 C3 C1 #1 S1 #10 S2 1 1 15 15 0 -80.532 -0.450 -1.438 0.263 0.501 F4 C3 #6 C1 #1 S1 11 1 1 15 0 -179.662 0.000 0.000 0.000 0.300 F4 C3 #6 C1 #1 H1 11 1 1 5 0 59.296 0.382 0.000 0.516 0.291 F5 C3 #6 C1 #1 S1 11 1 1 15 0 62.101 0.001 0.000 0.000 0.300 F5 C3 #6 C1 #1 H1 11 1 1 5 0 -58.941 0.379 0.000 0.516 0.291 F6 C3 #6 C1 #1 S1 11 1 1 15 0 -58.044 0.001 0.000 0.000 0.300 F6 C3 #6 C1 #1 H1 11 1 1 5 0 -179.086 0.000 0.000 0.516 0.291 S1 S2 #11 C4 #12 N1 15 15 3 9 0 19.119 0.153 0.000 1.423 0.000 S1 S2 #11 C4 #12 C5 15 15 3 3 2 -167.019 0.072 0.000 1.423 0.000 S2 S1 #10 C1 #1 H1 15 15 1 5 0 41.874 1.308 1.555 -0.323 0.456 S2 C4 #12 N1 #13 H2 15 3 9 27 0 -3.206 0.050 0.000 16.000 0.000 S2 C4 #12 C5 #14 N2 15 3 3 10 1 -99.630 0.583 0.000 0.600 0.000 S2 C4 #12 C5 #14 S3 15 3 3 16 1 84.119 0.594 0.000 0.600 0.000 C4 C5 #14 N2 #15 H3 3 3 10 28 2 -169.397 0.203 0.000 6.000 0.000 C4 C5 #14 N2 #15 H4 3 3 10 28 2 -10.459 0.198 0.000 6.000 0.000 N1 C4 #12 C5 #14 N2 9 3 3 10 1 74.460 0.557 0.000 0.600 0.000 N1 C4 #12 C5 #14 S3 9 3 3 16 1 -101.791 0.575 0.000 0.600 0.000 C5 C4 #12 N1 #13 H2 3 3 9 27 0 -176.096 0.074 0.000 16.000 0.000 S3 C5 #14 N2 #15 H3 16 3 10 28 0 6.731 0.082 0.000 6.000 0.000 S3 C5 #14 N2 #15 H4 16 3 10 28 0 165.669 0.368 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.5846 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.585 8.210 27.380 -19.170 3.790 1.585 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #6 F1 #3 2.798 0.496 1.029 -0.533 -30.325 3.604 0.052 C3 #6 F2 #4 3.629 -0.051 0.047 -0.099 -23.479 3.604 0.052 C3 #6 F3 #5 2.814 0.454 0.968 -0.514 -30.154 3.604 0.052 F4 #7 C2 #2 2.769 0.577 1.147 -0.570 -30.636 3.604 0.052 F4 #7 F1 #3 2.458 0.290 0.865 -0.575 15.307 2.992 0.080 F4 #7 F3 #5 3.277 -0.064 0.025 -0.088 11.537 2.992 0.080 F5 #8 C2 #2 3.625 -0.052 0.048 -0.099 -23.499 3.604 0.052 F6 #9 C2 #2 2.834 0.407 0.898 -0.491 -29.945 3.604 0.052 F6 #9 F1 #3 3.364 -0.057 0.017 -0.074 11.244 2.992 0.080 F6 #9 F3 #5 2.555 0.108 0.555 -0.448 14.735 2.992 0.080 S1 #10 F1 #3 4.001 -0.079 0.064 -0.143 4.808 3.933 0.080 S1 #10 F2 #4 3.031 0.859 1.726 -0.867 6.322 3.933 0.080 S1 #10 F3 #5 3.130 0.520 1.225 -0.704 6.125 3.933 0.080 S1 #10 F4 #7 4.037 -0.078 0.057 -0.135 4.765 3.933 0.080 S1 #10 F5 #8 3.148 0.471 1.150 -0.679 6.090 3.933 0.080 S1 #10 F6 #9 3.140 0.493 1.183 -0.690 6.105 3.933 0.080 S2 #11 C2 #2 4.428 -0.115 0.061 -0.175 -7.998 4.180 0.128 S2 #11 C3 #6 3.707 0.009 0.570 -0.561 -9.535 4.180 0.128 S2 #11 F5 #8 3.239 0.274 0.838 -0.564 4.840 3.933 0.080 S2 #11 F6 #9 4.352 -0.061 0.021 -0.082 3.617 3.933 0.080 C4 #12 C1 #1 3.894 -0.067 0.084 -0.151 8.583 3.961 0.068 C4 #12 C3 #6 3.863 -0.066 0.093 -0.160 51.155 3.961 0.068 C4 #12 F5 #8 3.003 0.165 0.516 -0.351 -21.859 3.638 0.050 N1 #13 C1 #1 4.158 -0.059 0.027 -0.086 -15.427 3.867 0.069 N1 #13 C3 #6 3.887 -0.069 0.065 -0.134 -73.136 3.867 0.069 N1 #13 F5 #8 3.183 -0.027 0.187 -0.215 29.681 3.494 0.058 N1 #13 F6 #9 3.782 -0.049 0.021 -0.070 25.046 3.494 0.058 N1 #13 S1 #10 3.194 1.266 2.591 -1.325 15.007 4.127 0.126 C5 #14 F5 #8 3.775 -0.048 0.031 -0.079 -12.988 3.638 0.050 C5 #14 S1 #10 4.331 -0.124 0.087 -0.211 -5.753 4.198 0.129 N2 #15 S2 #11 3.442 0.409 1.303 -0.894 8.045 4.162 0.130 N2 #15 N1 #13 3.164 0.245 0.751 -0.507 52.687 3.841 0.072 S3 #16 C1 #1 5.263 -0.059 0.010 -0.070 -5.463 4.372 0.118 S3 #16 C3 #6 4.900 -0.085 0.027 -0.112 -26.001 4.372 0.118 S3 #16 F5 #8 3.612 0.048 0.387 -0.339 11.716 4.163 0.067 S3 #16 S1 #10 5.148 -0.177 0.049 -0.227 5.584 4.529 0.263 S3 #16 S2 #11 3.527 2.406 5.061 -2.656 3.730 4.529 0.263 S3 #16 N1 #13 3.631 0.257 0.971 -0.713 21.856 4.330 0.114 H1 #17 F1 #3 2.607 0.018 0.209 -0.191 0.000 2.981 0.040 H1 #17 F2 #4 2.615 0.014 0.202 -0.187 0.000 2.981 0.040 H1 #17 F3 #5 3.298 -0.030 0.011 -0.041 0.000 2.981 0.040 H1 #17 F4 #7 2.646 0.002 0.176 -0.174 0.000 2.981 0.040 H1 #17 F5 #8 2.626 0.010 0.193 -0.183 0.000 2.981 0.040 H1 #17 F6 #9 3.307 -0.030 0.010 -0.040 0.000 2.981 0.040 H1 #17 S2 #11 3.038 0.454 0.925 -0.471 0.000 3.929 0.044 H2 #18 C3 #6 3.525 -0.028 0.013 -0.041 37.895 3.276 0.033 H2 #18 S1 #10 2.497 -0.003 0.121 -0.124 -11.996 2.793 0.030 H2 #18 S2 #11 2.690 -0.028 0.048 -0.077 -5.127 2.793 0.030 H2 #18 C5 #14 3.302 -0.033 0.032 -0.065 13.077 3.299 0.033 H3 #19 C4 #12 3.364 -0.032 0.025 -0.058 15.952 3.299 0.033 H3 #19 S3 #16 2.812 -0.027 0.043 -0.070 -12.234 2.912 0.028 H4 #20 C4 #12 2.608 0.237 0.537 -0.301 20.486 3.299 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-AMINO-4-NITRO-1,2-DIHYDRO-5-PYRAZOLONE 981051419 New Structure Name/Conformational Index: KOBXOO RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 O2N O3 #3 O2N N1 #4 NC=O N2 #5 NC=C N3 #6 NC=C N4 #7 NO2 C1 #8 C=C C2 #9 C=C C3 #10 C=ON H1 #11 HNCO H2 #12 HNCC H3 #13 HNCC H4 #14 HNCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 32 O3 #3 32 N1 #4 10 N2 #5 40 N3 #6 40 N4 #7 45 C1 #8 2 C2 #9 2 C3 #10 3 H1 #11 28 H2 #12 28 H3 #13 28 H4 #14 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.520 O3 #3 -0.520 N1 #4 -0.410 N2 #5 -0.520 N3 #6 -0.900 N4 #7 0.836 C1 #8 0.200 C2 #9 0.219 C3 #10 0.616 H1 #11 0.370 H2 #12 0.400 H3 #13 0.400 H4 #14 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 33.68959 Bond Stretching 1.02398 Angle Bending 24.70735 Out-of-Plane Bending -3.45951 Stretch-Bend -1.65368 Bond Torsion Rotatable Bonds 3.66848 Ring Bonds 8.18892 Total Torsion 11.85740 Nonbonded vdW Repulsion 13.42838 vdW Attraction -8.56227 Net vdW 4.86611 Electrostatic -3.65207 RMS gradient = 4.07E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C3 #10 7 3 0 1.216 1.222 -0.006 0.037 12.950 O2 #2 N4 #7 32 45 0 1.236 1.233 0.003 0.007 9.420 O3 #3 N4 #7 32 45 0 1.242 1.233 0.009 0.060 9.420 N1 #4 N2 #5 10 40 0 1.406 1.382 0.024 0.150 3.841 N1 #4 C3 #10 10 3 0 1.395 1.369 0.026 0.273 5.829 N1 #4 H1 #11 10 28 0 1.016 1.015 0.001 0.000 6.663 N2 #5 C1 #8 40 2 0 1.394 1.370 0.024 0.241 6.110 N2 #5 H2 #12 40 28 0 1.024 1.018 0.006 0.019 6.576 N3 #6 C1 #8 40 2 0 1.371 1.370 0.001 0.000 6.110 N3 #6 H3 #13 40 28 0 1.018 1.018 0.000 0.000 6.576 N3 #6 H4 #14 40 28 0 1.026 1.018 0.008 0.029 6.576 N4 #7 C2 #9 45 2 0 1.416 1.430 -0.014 0.068 4.725 C1 #8 C2 #9 2 2 0 1.347 1.333 0.014 0.126 9.505 C2 #9 C3 #10 2 3 1 1.462 1.468 -0.006 0.013 4.565 TOTAL BOND STRAIN ENERGY = 1.0240 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #4 C3 40 10 3 0 108.323 113.680 -5.357 0.794 1.216 N2 N1 #4 H1 40 10 28 0 120.161 113.000 7.161 0.805 0.754 C3 N1 #4 H1 3 10 28 0 119.045 120.277 -1.232 0.019 0.575 N1 N2 #5 C1 10 40 2 0 107.268 117.260 -9.992 2.674 1.142 N1 N2 #5 H2 10 40 28 0 114.340 109.725 4.615 0.361 0.799 C1 N2 #5 H2 2 40 28 0 110.414 111.053 -0.639 0.007 0.767 C1 N3 #6 H3 2 40 28 0 112.054 111.053 1.001 0.017 0.767 C1 N3 #6 H4 2 40 28 0 112.732 111.053 1.679 0.047 0.767 H3 N3 #6 H4 28 40 28 0 110.971 109.160 1.811 0.040 0.560 O2 N4 #7 O3 32 45 32 0 124.349 128.036 -3.687 0.448 1.467 O2 N4 #7 C2 32 45 2 0 117.973 118.082 -0.109 0.000 1.294 O3 N4 #7 C2 32 45 2 0 117.674 118.082 -0.408 0.005 1.294 N2 C1 #8 N3 40 2 40 0 120.461 128.436 -7.975 1.397 0.949 N2 C1 #8 C2 40 2 2 0 109.537 126.830 -17.293 5.679 0.773 N3 C1 #8 C2 40 2 2 0 129.980 126.830 3.150 0.164 0.773 N4 C2 #9 C1 45 2 2 0 125.538 109.231 16.307 6.168 1.194 N4 C2 #9 C3 45 2 3 1 126.258 112.401 13.857 4.095 1.077 C1 C2 #9 C3 2 2 3 1 108.198 111.297 -3.099 0.117 0.545 O1 C3 #10 N1 7 3 10 0 125.707 127.152 -1.445 0.042 0.907 O1 C3 #10 C2 7 3 2 1 129.028 122.623 6.405 0.804 0.936 N1 C3 #10 C2 10 3 2 1 105.175 111.721 -6.546 1.024 1.042 TOTAL ANGLE STRAIN ENERGY = 24.7074 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #4 C3 40 10 3 0 108.323 -5.357 0.024 -0.096 0.300 C3 N1 #4 N2 3 10 40 0 108.323 -5.357 0.026 -0.106 0.300 N2 N1 #4 H1 40 10 28 0 120.161 7.161 0.024 0.129 0.300 H1 N1 #4 N2 28 10 40 0 120.161 7.161 0.001 0.002 0.100 C3 N1 #4 H1 3 10 28 0 119.045 -1.232 0.026 -0.011 0.137 H1 N1 #4 C3 28 10 3 0 119.045 -1.232 0.001 0.000 0.066 N1 N2 #5 C1 10 40 2 0 107.268 -9.992 0.024 -0.179 0.300 C1 N2 #5 N1 2 40 10 0 107.268 -9.992 0.024 -0.181 0.300 N1 N2 #5 H2 10 40 28 0 114.340 4.615 0.024 0.083 0.300 H2 N2 #5 N1 28 40 10 0 114.340 4.615 0.006 0.007 0.100 C1 N2 #5 H2 2 40 28 0 110.414 -0.639 0.024 -0.013 0.342 H2 N2 #5 C1 28 40 2 0 110.414 -0.639 0.006 -0.002 0.156 C1 N3 #6 H3 2 40 28 0 112.054 1.001 0.001 0.001 0.342 H3 N3 #6 C1 28 40 2 0 112.054 1.001 0.000 0.000 0.156 C1 N3 #6 H4 2 40 28 0 112.732 1.679 0.001 0.001 0.342 H4 N3 #6 C1 28 40 2 0 112.732 1.679 0.008 0.005 0.156 H3 N3 #6 H4 28 40 28 0 110.971 1.811 0.000 0.000 0.094 H4 N3 #6 H3 28 40 28 0 110.971 1.811 0.008 0.003 0.094 O2 N4 #7 O3 32 45 32 0 124.349 -3.687 0.003 -0.009 0.300 O3 N4 #7 O2 32 45 32 0 124.349 -3.687 0.009 -0.026 0.300 O2 N4 #7 C2 32 45 2 0 117.973 -0.109 0.003 0.000 0.300 C2 N4 #7 O2 2 45 32 0 117.973 -0.109 -0.014 0.001 0.300 O3 N4 #7 C2 32 45 2 0 117.674 -0.408 0.009 -0.003 0.300 C2 N4 #7 O3 2 45 32 0 117.674 -0.408 -0.014 0.004 0.300 N2 C1 #8 N3 40 2 40 0 120.461 -7.975 0.024 -0.144 0.300 N3 C1 #8 N2 40 2 40 0 120.461 -7.975 0.001 -0.005 0.300 N2 C1 #8 C2 40 2 2 0 109.537 -17.293 0.024 -0.406 0.390 C2 C1 #8 N2 2 2 40 0 109.537 -17.293 0.014 -0.173 0.289 N3 C1 #8 C2 40 2 2 0 129.980 3.150 0.001 0.003 0.390 C2 C1 #8 N3 2 2 40 0 129.980 3.150 0.014 0.031 0.289 N4 C2 #9 C1 45 2 2 0 125.538 16.307 -0.014 -0.172 0.300 C1 C2 #9 N4 2 2 45 0 125.538 16.307 0.014 0.169 0.300 N4 C2 #9 C3 45 2 3 1 126.258 13.857 -0.014 -0.146 0.300 C3 C2 #9 N4 3 2 45 1 126.258 13.857 -0.006 -0.065 0.300 C1 C2 #9 C3 2 2 3 2 108.198 -3.099 0.014 -0.017 0.155 C3 C2 #9 C1 3 2 2 2 108.198 -3.099 -0.006 0.005 0.112 O1 C3 #10 N1 7 3 10 0 125.707 -1.445 -0.006 0.017 0.771 N1 C3 #10 O1 10 3 7 0 125.707 -1.445 0.026 -0.034 0.353 O1 C3 #10 C2 7 3 2 1 129.028 6.405 -0.006 -0.080 0.794 C2 C3 #10 O1 2 3 7 1 129.028 6.405 -0.006 -0.021 0.214 N1 C3 #10 C2 10 3 2 1 105.175 -6.546 0.026 -0.258 0.600 C2 C3 #10 N1 2 3 10 1 105.175 -6.546 -0.006 0.030 0.298 TOTAL STRETCH-BEND STRAIN ENERGY = -1.6537 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C3 H1 #11 40 10 3 28 -32.465 -0.462 -0.020 N2 N1 H1 C3 #10 40 10 28 3 36.112 -0.572 -0.020 C3 N1 H1 N2 #5 3 10 28 40 -35.653 -0.557 -0.020 N1 N2 C1 H2 #12 10 40 2 28 -49.993 -0.274 -0.005 N1 N2 H2 C1 #8 10 40 28 2 53.398 -0.313 -0.005 C1 N2 H2 N1 #4 2 40 28 10 -51.302 -0.288 -0.005 C1 N3 H3 H4 #14 2 40 28 28 -48.224 -0.357 -0.007 C1 N3 H4 H3 #13 2 40 28 28 48.538 -0.362 -0.007 H3 N3 H4 C1 #8 28 40 28 2 -47.750 -0.350 -0.007 O2 N4 O3 C2 #9 32 45 32 2 -0.664 0.001 0.150 O2 N4 C2 O3 #3 32 45 2 32 0.620 0.001 0.150 O3 N4 C2 O2 #2 32 45 2 32 -0.619 0.001 0.150 N2 C1 N3 C2 #9 40 2 40 2 1.448 0.001 0.020 N2 C1 C2 N3 #6 40 2 2 40 -1.325 0.001 0.020 N3 C1 C2 N2 #5 40 2 2 40 1.629 0.001 0.020 N4 C2 C1 C3 #10 45 2 2 3 0.829 0.000 0.020 N4 C2 C3 C1 #8 45 2 3 2 -0.837 0.000 0.020 C1 C2 C3 N4 #7 2 2 3 45 0.710 0.000 0.020 O1 C3 N1 C2 #9 7 3 10 2 -3.074 0.024 0.116 O1 C3 C2 N1 #4 7 3 2 10 3.214 0.026 0.116 N1 C3 C2 O1 #1 10 3 2 7 -2.586 0.017 0.116 TOTAL OUT-OF-PLANE STRAIN ENERGY = -3.4595 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C3 #10 N1 #4 N2 7 3 10 40 0 165.034 0.400 0.000 6.000 0.000 O1 C3 #10 N1 #4 H1 7 3 10 28 0 22.914 1.823 1.435 4.975 -0.454 O1 C3 #10 C2 #9 N4 7 3 2 45 1 9.586 0.069 0.000 2.500 0.000 O1 C3 #10 C2 #9 C1 7 3 2 2 1 -169.534 0.068 0.362 1.978 0.000 O2 N4 #7 C2 #9 C1 32 45 2 2 0 -158.323 0.302 0.000 2.212 0.000 O2 N4 #7 C2 #9 C3 32 45 2 3 2 22.705 0.268 0.000 1.800 0.000 O3 N4 #7 C2 #9 C1 32 45 2 2 0 20.977 0.283 0.000 2.212 0.000 O3 N4 #7 C2 #9 C3 32 45 2 3 2 -157.995 0.253 0.000 1.800 0.000 N1 N2 #5 C1 #8 N3 10 40 2 40 0 170.769 0.095 0.000 3.700 0.000 N1 N2 #5 C1 #8 C2 10 40 2 2 0 -7.694 0.066 0.000 3.700 0.000 N1 C3 #10 C2 #9 N4 10 3 2 45 1 -173.744 0.030 0.000 2.500 0.000 N1 C3 #10 C2 #9 C1 10 3 2 2 1 7.136 0.486 0.095 1.583 0.380 N2 N1 #4 C3 #10 C2 40 10 3 2 2 -11.781 0.250 0.000 6.000 0.000 N2 C1 #8 N3 #6 H3 40 2 40 28 0 37.779 1.389 0.000 3.700 0.000 N2 C1 #8 N3 #6 H4 40 2 40 28 0 163.824 0.287 0.000 3.700 0.000 N2 C1 #8 C2 #9 N4 40 2 2 45 0 -178.796 0.005 0.000 12.000 0.000 N2 C1 #8 C2 #9 C3 40 2 2 3 0 0.331 0.000 0.000 12.000 0.000 N3 C1 #8 N2 #5 H2 40 2 40 28 0 45.584 1.888 0.000 3.700 0.000 N3 C1 #8 C2 #9 N4 40 2 2 45 0 2.933 0.031 0.000 12.000 0.000 N3 C1 #8 C2 #9 C3 40 2 2 3 0 -177.940 0.016 0.000 12.000 0.000 C1 N2 #5 N1 #4 C3 2 40 10 3 0 12.282 0.000 0.000 0.000 0.000 C1 N2 #5 N1 #4 H1 2 40 10 28 0 153.905 0.000 0.000 0.000 0.000 C2 C1 #8 N2 #5 H2 2 2 40 28 0 -132.879 1.545 0.000 3.756 -0.530 C2 C1 #8 N3 #6 H3 2 2 40 28 0 -144.111 0.945 0.000 3.756 -0.530 C2 C1 #8 N3 #6 H4 2 2 40 28 0 -18.067 -0.059 0.000 3.756 -0.530 C2 C3 #10 N1 #4 H1 2 3 10 28 2 -153.901 1.415 -0.287 7.142 0.120 C3 N1 #4 N2 #5 H2 3 10 40 28 0 135.069 0.000 0.000 0.000 0.000 H1 N1 #4 N2 #5 H2 28 10 40 28 0 -83.308 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 11.8574 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 4.883 4.866 13.428 -8.562 -3.652 3.668 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.949 0.228 0.743 -0.515 32.823 3.559 0.076 N1 #4 O2 #2 4.177 -0.054 0.019 -0.073 16.747 3.767 0.072 N2 #5 O1 #1 3.433 -0.045 0.189 -0.235 21.193 3.717 0.070 N2 #5 O3 #3 4.144 -0.056 0.021 -0.077 21.410 3.767 0.072 N3 #6 O2 #2 4.228 -0.052 0.016 -0.068 36.330 3.767 0.072 N3 #6 O3 #3 2.841 1.043 1.939 -0.897 53.755 3.767 0.072 N3 #6 N1 #4 3.551 -0.036 0.226 -0.261 25.519 3.890 0.072 N4 #7 O1 #1 3.076 0.331 0.865 -0.534 -37.946 3.805 0.067 N4 #7 N1 #4 3.643 -0.043 0.205 -0.248 -23.103 3.962 0.072 N4 #7 N2 #5 3.610 -0.033 0.230 -0.263 -29.571 3.962 0.072 N4 #7 N3 #6 3.053 0.770 1.548 -0.777 -60.363 3.962 0.072 C1 #8 O1 #1 3.452 0.014 0.290 -0.277 -8.107 3.916 0.061 C1 #8 O2 #2 3.512 0.002 0.281 -0.279 -7.271 3.955 0.064 C1 #8 O3 #3 2.805 1.975 3.161 -1.186 -9.074 3.955 0.064 C3 #10 O2 #2 2.896 0.928 1.753 -0.824 -27.059 3.823 0.068 C3 #10 O3 #3 3.629 -0.060 0.132 -0.192 -21.669 3.823 0.068 C3 #10 N3 #6 3.627 -0.043 0.196 -0.239 -37.531 3.938 0.070 H1 #11 C1 #8 3.174 -0.023 0.075 -0.099 5.717 3.403 0.031 H1 #11 C2 #9 3.192 -0.025 0.070 -0.095 6.219 3.403 0.031 H2 #12 N3 #6 2.591 -0.017 0.018 -0.036 -33.946 2.602 0.017 H2 #12 C2 #9 3.006 0.005 0.146 -0.140 7.132 3.403 0.031 H2 #12 C3 #10 3.084 -0.025 0.076 -0.102 19.566 3.299 0.033 H2 #12 H1 #11 2.631 -0.022 0.020 -0.041 13.750 2.614 0.022 H3 #13 N2 #5 2.568 -0.017 0.020 -0.038 -19.790 2.602 0.017 H3 #13 C2 #9 3.223 -0.027 0.062 -0.089 6.659 3.403 0.031 H3 #13 H2 #12 2.659 -0.021 0.017 -0.039 19.616 2.614 0.022 H4 #14 O3 #3 2.142 0.020 0.121 -0.100 -31.505 2.494 0.019 H4 #14 N4 #7 2.740 0.111 0.346 -0.235 39.778 3.321 0.034 H4 #14 C2 #9 2.652 0.284 0.599 -0.315 8.066 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,4'-BI(1,2,4-TRIAZOLYL) 981051419 New Structure Name/Conformational Index: KOBYOP RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 9 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N2 #2 N5A C1 #3 C5B N3 #4 N5B C2 #5 C5A N4 #6 N5B N5 #7 N5B C3 #8 C5A N6 #9 NPYL C4 #10 C5A H1 #11 HPYL H2 #12 HC H3 #13 HC H4 #14 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N2 #2 65 C1 #3 64 N3 #4 66 C2 #5 63 N4 #6 66 N5 #7 66 C3 #8 63 N6 #9 39 C4 #10 63 H1 #11 23 H2 #12 5 H3 #13 5 H4 #14 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 N3 #4 0.000 C2 #5 0.000 N4 #6 0.000 N5 #7 0.000 C3 #8 0.000 N6 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.300 N2 #2 -0.707 C1 #3 0.439 N3 #4 -0.565 C2 #5 0.037 N4 #6 -0.338 N5 #7 -0.338 C3 #8 0.037 N6 #9 0.380 C4 #10 0.037 H1 #11 0.270 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 23.88118 Bond Stretching 0.12714 Angle Bending 3.84094 Out-of-Plane Bending 0.00000 Stretch-Bend 0.11439 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 9.84112 vdW Attraction -6.54347 Net vdW 3.29765 Electrostatic 16.50106 RMS gradient = 2.68E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 39 65 0 1.347 1.339 0.008 0.025 5.513 N1 #1 C2 #5 39 63 0 1.363 1.364 -0.001 0.001 6.301 N1 #1 H1 #11 39 23 0 1.015 1.012 0.003 0.004 7.112 N2 #2 C1 #3 65 64 0 1.337 1.335 0.002 0.004 8.258 C1 #3 N3 #4 64 66 0 1.367 1.369 -0.002 0.002 4.456 C1 #3 N6 #9 64 39 1 1.407 1.395 0.012 0.054 5.482 N3 #4 C2 #5 66 63 0 1.314 1.313 0.001 0.001 8.326 C2 #5 H2 #12 63 5 0 1.081 1.080 0.001 0.001 5.531 N4 #6 N5 #7 66 66 0 1.377 1.368 0.009 0.021 3.874 N4 #6 C4 #10 66 63 0 1.315 1.313 0.002 0.002 8.326 N5 #7 C3 #8 66 63 0 1.315 1.313 0.002 0.002 8.326 C3 #8 N6 #9 63 39 0 1.368 1.364 0.004 0.006 6.301 C3 #8 H3 #13 63 5 0 1.080 1.080 0.000 0.000 5.531 N6 #9 C4 #10 39 63 0 1.368 1.364 0.004 0.007 6.301 C4 #10 H4 #14 63 5 0 1.080 1.080 0.000 0.000 5.531 TOTAL BOND STRAIN ENERGY = 0.1271 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 65 39 63 0 111.105 112.087 -0.982 0.027 1.284 N2 N1 #1 H1 65 39 23 0 119.664 118.352 1.312 0.028 0.752 C2 N1 #1 H1 63 39 23 0 129.231 127.770 1.461 0.026 0.551 N1 N2 #2 C1 39 65 64 0 100.762 101.550 -0.788 0.024 1.738 N2 C1 #3 N3 65 64 66 0 116.017 115.369 0.648 0.010 1.055 N2 C1 #3 N6 65 64 39 1 121.987 114.188 7.799 1.518 1.204 N3 C1 #3 N6 66 64 39 1 121.996 115.157 6.839 1.142 1.170 C1 N3 #4 C2 64 66 63 0 102.294 103.779 -1.485 0.059 1.206 N1 C2 #5 N3 39 63 66 0 109.822 110.865 -1.043 0.024 1.012 N1 C2 #5 H2 39 63 5 0 123.240 121.127 2.113 0.059 0.617 N3 C2 #5 H2 66 63 5 0 126.938 125.134 1.804 0.045 0.643 N5 N4 #6 C4 66 66 63 0 107.485 106.735 0.750 0.017 1.406 N4 N5 #7 C3 66 66 63 0 107.482 106.735 0.747 0.017 1.406 N5 C3 #8 N6 66 63 39 0 110.145 110.865 -0.720 0.012 1.012 N5 C3 #8 H3 66 63 5 0 126.628 125.134 1.494 0.031 0.643 N6 C3 #8 H3 39 63 5 0 123.227 121.127 2.100 0.059 0.617 C1 N6 #9 C3 64 39 63 1 127.153 126.936 0.217 0.001 0.899 C1 N6 #9 C4 64 39 63 1 128.088 126.936 1.152 0.026 0.899 C3 N6 #9 C4 63 39 63 0 104.759 109.599 -4.840 0.612 1.152 N4 C4 #10 N6 66 63 39 0 110.129 110.865 -0.736 0.012 1.012 N4 C4 #10 H4 66 63 5 0 126.570 125.134 1.436 0.029 0.643 N6 C4 #10 H4 39 63 5 0 123.301 121.127 2.174 0.063 0.617 TOTAL ANGLE STRAIN ENERGY = 3.8409 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 65 39 63 0 111.105 -0.982 0.008 -0.010 0.506 C2 N1 #1 N2 63 39 65 0 111.105 -0.982 -0.001 0.003 0.741 N2 N1 #1 H1 65 39 23 0 119.664 1.312 0.008 0.007 0.281 H1 N1 #1 N2 23 39 65 0 119.664 1.312 0.003 -0.001 -0.122 C2 N1 #1 H1 63 39 23 0 129.231 1.461 -0.001 -0.002 0.422 H1 N1 #1 C2 23 39 63 0 129.231 1.461 0.003 -0.001 -0.131 N1 N2 #2 C1 39 65 64 0 100.762 -0.788 0.008 -0.008 0.528 C1 N2 #2 N1 64 65 39 0 100.762 -0.788 0.002 -0.003 0.644 N2 C1 #3 N3 65 64 66 0 116.017 0.648 0.002 0.002 0.406 N3 C1 #3 N2 66 64 65 0 116.017 0.648 -0.002 0.000 0.066 N2 C1 #3 N6 65 64 39 1 121.987 7.799 0.002 0.015 0.300 N6 C1 #3 N2 39 64 65 1 121.987 7.799 0.012 0.070 0.300 N3 C1 #3 N6 66 64 39 1 121.996 6.839 -0.002 -0.013 0.300 N6 C1 #3 N3 39 64 66 1 121.996 6.839 0.012 0.061 0.300 C1 N3 #4 C2 64 66 63 0 102.294 -1.485 -0.002 -0.002 -0.173 C2 N3 #4 C1 63 66 64 0 102.294 -1.485 0.001 -0.001 0.213 N1 C2 #5 N3 39 63 66 0 109.822 -1.043 -0.001 0.002 0.436 N3 C2 #5 N1 66 63 39 0 109.822 -1.043 0.001 -0.002 0.525 N1 C2 #5 H2 39 63 5 0 123.240 2.113 -0.001 -0.005 0.654 H2 C2 #5 N1 5 63 39 0 123.240 2.113 0.001 0.000 0.009 N3 C2 #5 H2 66 63 5 0 126.938 1.804 0.001 0.002 0.464 H2 C2 #5 N3 5 63 66 0 126.938 1.804 0.001 0.001 0.110 N5 N4 #6 C4 66 66 63 0 107.485 0.750 0.009 0.001 0.077 C4 N4 #6 N5 63 66 66 0 107.485 0.750 0.002 0.001 0.234 N4 N5 #7 C3 66 66 63 0 107.482 0.747 0.009 0.001 0.077 C3 N5 #7 N4 63 66 66 0 107.482 0.747 0.002 0.001 0.234 N5 C3 #8 N6 66 63 39 0 110.145 -0.720 0.002 -0.002 0.525 N6 C3 #8 N5 39 63 66 0 110.145 -0.720 0.004 -0.003 0.436 N5 C3 #8 H3 66 63 5 0 126.628 1.494 0.002 0.003 0.464 H3 C3 #8 N5 5 63 66 0 126.628 1.494 0.000 0.000 0.110 N6 C3 #8 H3 39 63 5 0 123.227 2.100 0.004 0.012 0.654 H3 C3 #8 N6 5 63 39 0 123.227 2.100 0.000 0.000 0.009 C1 N6 #9 C3 64 39 63 2 127.153 0.217 0.012 0.002 0.300 C3 N6 #9 C1 63 39 64 2 127.153 0.217 0.004 0.001 0.300 C1 N6 #9 C4 64 39 63 2 128.088 1.152 0.012 0.010 0.300 C4 N6 #9 C1 63 39 64 2 128.088 1.152 0.004 0.003 0.300 C3 N6 #9 C4 63 39 63 0 104.759 -4.840 0.004 -0.020 0.469 C4 N6 #9 C3 63 39 63 0 104.759 -4.840 0.004 -0.022 0.469 N4 C4 #10 N6 66 63 39 0 110.129 -0.736 0.002 -0.002 0.525 N6 C4 #10 N4 39 63 66 0 110.129 -0.736 0.004 -0.003 0.436 N4 C4 #10 H4 66 63 5 0 126.570 1.436 0.002 0.003 0.464 H4 C4 #10 N4 5 63 66 0 126.570 1.436 0.000 0.000 0.110 N6 C4 #10 H4 39 63 5 0 123.301 2.174 0.004 0.014 0.654 H4 C4 #10 N6 5 63 39 0 123.301 2.174 0.000 0.000 0.009 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1144 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C2 H1 #11 65 39 63 23 0.000 0.000 0.021 N2 N1 H1 C2 #5 65 39 23 63 0.000 0.000 0.021 C2 N1 H1 N2 #2 63 39 23 65 0.000 0.000 0.021 N2 C1 N3 N6 #9 65 64 66 39 0.000 0.000 0.040 N2 C1 N6 N3 #4 65 64 39 66 0.000 0.000 0.040 N3 C1 N6 N2 #2 66 64 39 65 0.000 0.000 0.040 N1 C2 N3 H2 #12 39 63 66 5 0.000 0.000 0.068 N1 C2 H2 N3 #4 39 63 5 66 0.000 0.000 0.068 N3 C2 H2 N1 #1 66 63 5 39 0.000 0.000 0.068 N5 C3 N6 H3 #13 66 63 39 5 0.000 0.000 0.068 N5 C3 H3 N6 #9 66 63 5 39 0.000 0.000 0.068 N6 C3 H3 N5 #7 39 63 5 66 0.000 0.000 0.068 C1 N6 C3 C4 #10 64 39 63 63 0.000 0.000 0.020 C1 N6 C4 C3 #8 64 39 63 63 0.000 0.000 0.020 C3 N6 C4 C1 #3 63 39 63 64 0.000 0.000 0.020 N4 C4 N6 H4 #14 66 63 39 5 0.000 0.000 0.068 N4 C4 H4 N6 #9 66 63 5 39 0.000 0.000 0.068 N6 C4 H4 N4 #6 39 63 5 66 0.000 0.000 0.068 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 N3 39 65 64 66 0 -0.005 0.000 0.000 7.000 0.000 N1 N2 #2 C1 #3 N6 39 65 64 39 0 179.998 0.000 0.000 7.000 0.000 N1 C2 #5 N3 #4 C1 39 63 66 64 0 -0.003 0.000 0.000 7.000 0.000 N2 N1 #1 C2 #5 N3 65 39 63 66 0 0.000 0.000 0.000 4.000 0.000 N2 N1 #1 C2 #5 H2 65 39 63 5 0 179.999 0.000 0.000 4.000 0.000 N2 C1 #3 N3 #4 C2 65 64 66 63 0 0.005 0.000 0.000 7.000 0.000 N2 C1 #3 N6 #9 C3 65 64 39 63 1 179.999 0.000 0.000 6.000 0.000 N2 C1 #3 N6 #9 C4 65 64 39 63 1 0.000 0.000 0.000 6.000 0.000 C1 N2 #2 N1 #1 C2 64 65 39 63 0 0.003 0.000 0.000 4.000 0.000 C1 N2 #2 N1 #1 H1 64 65 39 23 0 -180.000 0.000 0.000 4.000 0.000 C1 N3 #4 C2 #5 H2 64 66 63 5 0 179.999 0.000 0.000 7.000 0.000 C1 N6 #9 C3 #8 N5 64 39 63 66 0 -179.999 0.000 0.000 4.000 0.000 C1 N6 #9 C3 #8 H3 64 39 63 5 0 -0.001 0.000 0.000 4.000 0.000 C1 N6 #9 C4 #10 N4 64 39 63 66 0 179.999 0.000 0.000 4.000 0.000 C1 N6 #9 C4 #10 H4 64 39 63 5 0 0.000 0.000 0.000 4.000 0.000 N3 C1 #3 N6 #9 C3 66 64 39 63 1 0.003 0.000 0.000 6.000 0.000 N3 C1 #3 N6 #9 C4 66 64 39 63 1 -179.997 0.000 0.000 6.000 0.000 N3 C2 #5 N1 #1 H1 66 63 39 23 0 -179.997 0.000 0.000 4.000 0.000 C2 N3 #4 C1 #3 N6 63 66 64 39 0 -179.998 0.000 0.000 7.000 0.000 N4 N5 #7 C3 #8 N6 66 66 63 39 0 0.001 0.000 0.000 7.000 0.000 N4 N5 #7 C3 #8 H3 66 66 63 5 0 -179.998 0.000 0.000 7.000 0.000 N4 C4 #10 N6 #9 C3 66 63 39 63 0 -0.001 0.000 0.000 4.000 0.000 N5 N4 #6 C4 #10 N6 66 66 63 39 0 0.001 0.000 0.000 7.000 0.000 N5 N4 #6 C4 #10 H4 66 66 63 5 0 -180.000 0.000 0.000 7.000 0.000 N5 C3 #8 N6 #9 C4 66 63 39 63 0 0.000 0.000 0.000 4.000 0.000 C3 N5 #7 N4 #6 C4 63 66 66 63 0 -0.001 0.000 0.000 7.000 0.000 C3 N6 #9 C4 #10 H4 63 39 63 5 0 -180.000 0.000 0.000 4.000 0.000 C4 N6 #9 C3 #8 H3 63 39 63 5 0 179.999 0.000 0.000 4.000 0.000 H1 N1 #1 C2 #5 H2 23 39 63 5 0 0.002 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 19.799 3.298 9.841 -6.543 16.501 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #6 N2 #2 4.235 -0.050 0.015 -0.065 18.518 3.767 0.070 N4 #6 C1 #3 3.565 -0.018 0.230 -0.248 -10.226 3.955 0.063 N5 #7 C1 #3 3.560 -0.016 0.233 -0.250 -10.239 3.955 0.063 C3 #8 N1 #1 4.542 -0.052 0.018 -0.070 0.791 4.095 0.069 C3 #8 N2 #2 3.688 -0.030 0.223 -0.252 -1.719 4.055 0.068 C3 #8 N3 #4 2.958 1.019 1.845 -0.826 -1.709 3.955 0.063 C3 #8 C2 #5 4.211 -0.068 0.064 -0.132 0.104 4.193 0.068 N6 #9 N1 #1 3.432 0.070 0.451 -0.380 8.146 3.984 0.072 N6 #9 C2 #5 3.443 0.145 0.571 -0.425 0.989 4.095 0.069 C4 #10 N1 #1 4.237 -0.066 0.044 -0.110 0.847 4.095 0.069 C4 #10 N2 #2 2.960 1.489 2.530 -1.041 -2.135 4.055 0.068 C4 #10 N3 #4 3.721 -0.051 0.136 -0.187 -1.363 3.955 0.063 C4 #10 C2 #5 4.577 -0.055 0.022 -0.076 0.096 4.193 0.068 H1 #11 C1 #3 3.038 -0.003 0.129 -0.131 9.561 3.403 0.031 H2 #12 N2 #2 3.260 -0.016 0.091 -0.106 -7.978 3.563 0.030 H2 #12 C1 #3 3.150 0.070 0.235 -0.164 5.125 3.793 0.025 H2 #12 H1 #11 2.600 -0.015 0.052 -0.067 3.807 2.792 0.021 H3 #13 C1 #3 2.818 0.433 0.770 -0.337 5.719 3.793 0.025 H3 #13 N3 #4 2.762 0.125 0.369 -0.243 -10.013 3.368 0.034 H3 #13 N4 #6 3.222 -0.031 0.059 -0.090 -3.860 3.368 0.034 H3 #13 C4 #10 3.207 0.045 0.191 -0.146 0.419 3.793 0.025 H4 #14 N2 #2 2.787 0.255 0.547 -0.292 -12.409 3.563 0.030 H4 #14 C1 #3 2.836 0.398 0.721 -0.323 5.682 3.793 0.025 H4 #14 N5 #7 3.222 -0.031 0.059 -0.090 -3.860 3.368 0.034 H4 #14 C3 #8 3.207 0.045 0.191 -0.146 0.419 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-((3,5-BIS(2-PYRIDYL)-1,2,4-TRIAZOL-4-YL)AMINO)-5,6-DICHLO 981051419 New Structure Name/Conformational Index: KOBZEG RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 14 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 4 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL C1 #3 C=C C2 #4 C=C C3 #5 C=OR O1 #6 O=CR C4 #7 C=C C5 #8 C=C C6 #9 C=OR O2 #10 O=CR N1 #11 NC=C C7 #12 CSP N2 #13 NSP N3 #14 NPYL N4 #15 N5B N5 #16 N5B C8 #17 C5A C9 #18 CB N6 #19 NPYD C10 #20 CB C11 #21 CB C12 #22 CB C13 #23 CB C14 #24 C5A C15 #25 CB N7 #26 NPYD C16 #27 CB C17 #28 CB C18 #29 CB C19 #30 CB H1 #31 HC H2 #32 HC H3 #33 HC H4 #34 HC H5 #35 HC H6 #36 HC H7 #37 HC H8 #38 HC H12 #39 HNCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 C1 #3 2 C2 #4 2 C3 #5 3 O1 #6 7 C4 #7 2 C5 #8 2 C6 #9 3 O2 #10 7 N1 #11 40 C7 #12 4 N2 #13 42 N3 #14 39 N4 #15 66 N5 #16 66 C8 #17 63 C9 #18 37 N6 #19 38 C10 #20 37 C11 #21 37 C12 #22 37 C13 #23 37 C14 #24 63 C15 #25 37 N7 #26 38 C16 #27 37 C17 #28 37 C18 #29 37 C19 #30 37 H1 #31 5 H2 #32 5 H3 #33 5 H4 #34 5 H5 #35 5 H6 #36 5 H7 #37 5 H8 #38 5 H12 #39 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 O1 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 O2 #10 0.000 N1 #11 0.000 C7 #12 0.000 N2 #13 0.000 N3 #14 0.000 N4 #15 0.000 N5 #16 0.000 C8 #17 0.000 C9 #18 0.000 N6 #19 0.000 C10 #20 0.000 C11 #21 0.000 C12 #22 0.000 C13 #23 0.000 C14 #24 0.000 C15 #25 0.000 N7 #26 0.000 C16 #27 0.000 C17 #28 0.000 C18 #29 0.000 C19 #30 0.000 H1 #31 0.000 H2 #32 0.000 H3 #33 0.000 H4 #34 0.000 H5 #35 0.000 H6 #36 0.000 H7 #37 0.000 H8 #38 0.000 H12 #39 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.140 CL2 #2 -0.140 C1 #3 0.154 C2 #4 0.154 C3 #5 0.541 O1 #6 -0.570 C4 #7 0.114 C5 #8 0.079 C6 #9 0.541 O2 #10 -0.570 N1 #11 -0.660 C7 #12 0.492 N2 #13 -0.557 N3 #14 0.463 N4 #15 -0.338 N5 #16 -0.338 C8 #17 0.134 C9 #18 0.363 N6 #19 -0.620 C10 #20 0.160 C11 #21 -0.150 C12 #22 -0.150 C13 #23 -0.150 C14 #24 0.134 C15 #25 0.363 N7 #26 -0.620 C16 #27 0.160 C17 #28 -0.150 C18 #29 -0.150 C19 #30 -0.150 H1 #31 0.150 H2 #32 0.150 H3 #33 0.150 H4 #34 0.150 H5 #35 0.150 H6 #36 0.150 H7 #37 0.150 H8 #38 0.150 H12 #39 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 95.02473 Bond Stretching 4.61561 Angle Bending 11.96335 Out-of-Plane Bending -0.46352 Stretch-Bend 1.23918 Bond Torsion Rotatable Bonds 2.87801 Ring Bonds 0.58822 Total Torsion 3.46623 Nonbonded vdW Repulsion 111.16290 vdW Attraction -61.48852 Net vdW 49.67438 Electrostatic 24.52950 RMS gradient = 4.26E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #3 12 2 0 1.732 1.720 0.012 0.037 3.390 CL2 #2 C2 #4 12 2 0 1.732 1.720 0.012 0.033 3.390 C1 #3 C2 #4 2 2 0 1.333 1.333 0.000 0.000 9.505 C1 #3 C6 #9 2 3 1 1.482 1.468 0.014 0.061 4.565 C2 #4 C3 #5 2 3 1 1.478 1.468 0.010 0.034 4.565 C3 #5 O1 #6 3 7 0 1.231 1.222 0.009 0.077 12.950 C3 #5 C4 #7 3 2 1 1.510 1.468 0.042 0.536 4.565 C4 #7 C5 #8 2 2 0 1.346 1.333 0.013 0.117 9.505 C4 #7 N1 #11 2 40 0 1.400 1.370 0.030 0.364 6.110 C5 #8 C6 #9 2 3 1 1.485 1.468 0.017 0.092 4.565 C5 #8 C7 #12 2 4 1 1.423 1.415 0.008 0.028 5.657 C6 #9 O2 #10 3 7 0 1.227 1.222 0.005 0.027 12.950 N1 #11 N3 #14 40 39 0 1.400 1.367 0.033 0.302 4.101 N1 #11 H12 #39 40 28 0 1.027 1.018 0.009 0.040 6.576 C7 #12 N2 #13 4 42 0 1.160 1.160 0.000 0.000 16.582 N3 #14 C8 #17 39 63 0 1.390 1.364 0.026 0.282 6.301 N3 #14 C14 #24 39 63 0 1.391 1.364 0.027 0.318 6.301 N4 #15 N5 #16 66 66 0 1.364 1.368 -0.004 0.004 3.874 N4 #15 C8 #17 66 63 0 1.323 1.313 0.010 0.060 8.326 N5 #16 C14 #24 66 63 0 1.322 1.313 0.009 0.048 8.326 C8 #17 C9 #18 63 37 1 1.466 1.436 0.030 0.310 5.178 C9 #18 N6 #19 37 38 0 1.356 1.333 0.023 0.211 5.737 C9 #18 C13 #23 37 37 0 1.394 1.374 0.020 0.149 5.573 N6 #19 C10 #20 38 37 0 1.352 1.333 0.019 0.144 5.737 C10 #20 C11 #21 37 37 0 1.384 1.374 0.010 0.039 5.573 C10 #20 H1 #31 37 5 0 1.086 1.084 0.002 0.002 5.306 C11 #21 C12 #22 37 37 0 1.388 1.374 0.014 0.078 5.573 C11 #21 H2 #32 37 5 0 1.084 1.084 0.000 0.000 5.306 C12 #22 C13 #23 37 37 0 1.393 1.374 0.019 0.134 5.573 C12 #22 H3 #33 37 5 0 1.086 1.084 0.002 0.002 5.306 C13 #23 H4 #34 37 5 0 1.086 1.084 0.002 0.002 5.306 C14 #24 C15 #25 63 37 1 1.465 1.436 0.029 0.299 5.178 C15 #25 N7 #26 37 38 0 1.356 1.333 0.023 0.209 5.737 C15 #25 C19 #30 37 37 0 1.393 1.374 0.019 0.144 5.573 N7 #26 C16 #27 38 37 0 1.354 1.333 0.021 0.172 5.737 C16 #27 C17 #28 37 37 0 1.383 1.374 0.009 0.035 5.573 C16 #27 H5 #35 37 5 0 1.087 1.084 0.003 0.004 5.306 C17 #28 C18 #29 37 37 0 1.388 1.374 0.014 0.078 5.573 C17 #28 H6 #36 37 5 0 1.085 1.084 0.001 0.000 5.306 C18 #29 C19 #30 37 37 0 1.393 1.374 0.019 0.137 5.573 C18 #29 H7 #37 37 5 0 1.087 1.084 0.003 0.003 5.306 C19 #30 H8 #38 37 5 0 1.087 1.084 0.003 0.003 5.306 TOTAL BOND STRAIN ENERGY = 4.6156 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 C1 #3 C2 12 2 2 0 122.888 120.132 2.756 0.152 0.931 CL1 C1 #3 C6 12 2 3 1 116.192 114.732 1.460 0.046 0.997 C2 C1 #3 C6 2 2 3 1 120.919 111.297 9.622 1.032 0.545 CL2 C2 #4 C1 12 2 2 0 123.153 120.132 3.021 0.182 0.931 CL2 C2 #4 C3 12 2 3 1 116.132 114.732 1.400 0.042 0.997 C1 C2 #4 C3 2 2 3 1 120.715 111.297 9.418 0.990 0.545 C2 C3 #5 O1 2 3 7 1 121.812 122.623 -0.811 0.014 0.936 C2 C3 #5 C4 2 3 2 2 119.175 112.562 6.613 0.892 0.976 O1 C3 #5 C4 7 3 2 1 119.003 122.623 -3.620 0.276 0.936 C3 C4 #7 C5 3 2 2 1 118.337 111.297 7.040 0.563 0.545 C3 C4 #7 N1 3 2 40 1 111.754 116.408 -4.654 0.502 1.024 C5 C4 #7 N1 2 2 40 0 129.896 126.830 3.066 0.156 0.773 C4 C5 #8 C6 2 2 3 1 121.948 111.297 10.651 1.254 0.545 C4 C5 #8 C7 2 2 4 1 122.466 121.053 1.413 0.039 0.902 C6 C5 #8 C7 3 2 4 2 115.582 119.739 -4.157 0.342 0.878 C1 C6 #9 C5 2 3 2 2 118.222 112.562 5.660 0.658 0.976 C1 C6 #9 O2 2 3 7 1 121.043 122.623 -1.580 0.052 0.936 C5 C6 #9 O2 2 3 7 1 120.733 122.623 -1.890 0.074 0.936 C4 N1 #11 N3 2 40 39 0 123.117 115.106 8.011 1.583 1.192 C4 N1 #11 H12 2 40 28 0 110.700 111.053 -0.353 0.002 0.767 N3 N1 #11 H12 39 40 28 0 110.286 110.951 -0.665 0.008 0.789 C5 C7 #12 N2 2 4 42 1 178.853 180.000 -1.147 0.014 0.474 N1 N3 #14 C8 40 39 63 0 126.562 126.832 -0.270 0.002 0.984 N1 N3 #14 C14 40 39 63 0 127.597 126.832 0.765 0.013 0.984 C8 N3 #14 C14 63 39 63 0 105.664 109.599 -3.935 0.402 1.152 N5 N4 #15 C8 66 66 63 0 108.824 106.735 2.089 0.133 1.406 N4 N5 #16 C14 66 66 63 0 108.747 106.735 2.012 0.123 1.406 N3 C8 #17 N4 39 63 66 0 108.352 110.865 -2.513 0.143 1.012 N3 C8 #17 C9 39 63 37 1 126.743 123.481 3.262 0.213 0.934 N4 C8 #17 C9 66 63 37 1 124.900 128.130 -3.230 0.204 0.871 C8 C9 #18 N6 63 37 38 1 117.412 114.910 2.502 0.145 1.076 C8 C9 #18 C13 63 37 37 1 120.373 120.190 0.183 0.001 0.894 N6 C9 #18 C13 38 37 37 0 122.215 126.139 -3.924 0.207 0.596 C9 N6 #19 C10 37 38 37 0 117.351 115.406 1.945 0.089 1.085 N6 C10 #20 C11 38 37 37 0 123.972 126.139 -2.167 0.062 0.596 N6 C10 #20 H1 38 37 5 0 115.214 115.588 -0.374 0.002 0.693 C11 C10 #20 H1 37 37 5 0 120.814 120.571 0.243 0.001 0.563 C10 C11 #21 C12 37 37 37 0 118.099 119.977 -1.878 0.052 0.669 C10 C11 #21 H2 37 37 5 0 120.813 120.571 0.242 0.001 0.563 C12 C11 #21 H2 37 37 5 0 121.088 120.571 0.517 0.003 0.563 C11 C12 #22 C13 37 37 37 0 119.243 119.977 -0.734 0.008 0.669 C11 C12 #22 H3 37 37 5 0 120.562 120.571 -0.009 0.000 0.563 C13 C12 #22 H3 37 37 5 0 120.195 120.571 -0.376 0.002 0.563 C9 C13 #23 C12 37 37 37 0 119.121 119.977 -0.856 0.011 0.669 C9 C13 #23 H4 37 37 5 0 120.709 120.571 0.138 0.000 0.563 C12 C13 #23 H4 37 37 5 0 120.169 120.571 -0.402 0.002 0.563 N3 C14 #24 N5 39 63 66 0 108.399 110.865 -2.466 0.137 1.012 N3 C14 #24 C15 39 63 37 1 127.210 123.481 3.729 0.277 0.934 N5 C14 #24 C15 66 63 37 1 124.387 128.130 -3.743 0.275 0.871 C14 C15 #25 N7 63 37 38 1 117.330 114.910 2.420 0.136 1.076 C14 C15 #25 C19 63 37 37 1 120.479 120.190 0.289 0.002 0.894 N7 C15 #25 C19 38 37 37 0 122.187 126.139 -3.952 0.210 0.596 C15 N7 #26 C16 37 38 37 0 117.371 115.406 1.965 0.091 1.085 N7 C16 #27 C17 38 37 37 0 123.918 126.139 -2.221 0.065 0.596 N7 C16 #27 H5 38 37 5 0 115.385 115.588 -0.203 0.001 0.693 C17 C16 #27 H5 37 37 5 0 120.696 120.571 0.125 0.000 0.563 C16 C17 #28 C18 37 37 37 0 118.089 119.977 -1.888 0.053 0.669 C16 C17 #28 H6 37 37 5 0 120.846 120.571 0.275 0.001 0.563 C18 C17 #28 H6 37 37 5 0 121.065 120.571 0.494 0.003 0.563 C17 C18 #29 C19 37 37 37 0 119.290 119.977 -0.687 0.007 0.669 C17 C18 #29 H7 37 37 5 0 120.520 120.571 -0.051 0.000 0.563 C19 C18 #29 H7 37 37 5 0 120.187 120.571 -0.384 0.002 0.563 C15 C19 #30 C18 37 37 37 0 119.122 119.977 -0.855 0.011 0.669 C15 C19 #30 H8 37 37 5 0 120.788 120.571 0.217 0.001 0.563 C18 C19 #30 H8 37 37 5 0 120.088 120.571 -0.483 0.003 0.563 TOTAL ANGLE STRAIN ENERGY = 11.9633 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 C1 #3 C2 12 2 2 0 122.888 2.756 0.012 0.043 0.500 C2 C1 #3 CL1 2 2 12 0 122.888 2.756 0.000 0.001 0.300 CL1 C1 #3 C6 12 2 3 1 116.192 1.460 0.012 0.023 0.500 C6 C1 #3 CL1 3 2 12 1 116.192 1.460 0.014 0.015 0.300 C2 C1 #3 C6 2 2 3 2 120.919 9.622 0.000 0.002 0.155 C6 C1 #3 C2 3 2 2 2 120.919 9.622 0.014 0.038 0.112 CL2 C2 #4 C1 12 2 2 0 123.153 3.021 0.012 0.044 0.500 C1 C2 #4 CL2 2 2 12 0 123.153 3.021 0.000 0.001 0.300 CL2 C2 #4 C3 12 2 3 1 116.132 1.400 0.012 0.021 0.500 C3 C2 #4 CL2 3 2 12 1 116.132 1.400 0.010 0.011 0.300 C1 C2 #4 C3 2 2 3 2 120.715 9.418 0.000 0.002 0.155 C3 C2 #4 C1 3 2 2 2 120.715 9.418 0.010 0.027 0.112 C2 C3 #5 O1 2 3 7 1 121.812 -0.811 0.010 -0.005 0.214 O1 C3 #5 C2 7 3 2 1 121.812 -0.811 0.009 -0.015 0.794 C2 C3 #5 C4 2 3 2 3 119.175 6.613 0.010 0.052 0.300 C4 C3 #5 C2 2 3 2 3 119.175 6.613 0.042 0.210 0.300 O1 C3 #5 C4 7 3 2 1 119.003 -3.620 0.009 -0.066 0.794 C4 C3 #5 O1 2 3 7 1 119.003 -3.620 0.042 -0.082 0.214 C3 C4 #7 C5 3 2 2 2 118.337 7.040 0.042 0.083 0.112 C5 C4 #7 C3 2 2 3 2 118.337 7.040 0.013 0.036 0.155 C3 C4 #7 N1 3 2 40 1 111.754 -4.654 0.042 -0.148 0.300 N1 C4 #7 C3 40 2 3 1 111.754 -4.654 0.030 -0.104 0.300 C5 C4 #7 N1 2 2 40 0 129.896 3.066 0.013 0.029 0.289 N1 C4 #7 C5 40 2 2 0 129.896 3.066 0.030 0.089 0.390 C4 C5 #8 C6 2 2 3 2 121.948 10.651 0.013 0.055 0.155 C6 C5 #8 C4 3 2 2 2 121.948 10.651 0.017 0.051 0.112 C4 C5 #8 C7 2 2 4 2 122.466 1.413 0.013 0.014 0.300 C7 C5 #8 C4 4 2 2 2 122.466 1.413 0.008 0.009 0.300 C6 C5 #8 C7 3 2 4 3 115.582 -4.157 0.017 -0.053 0.300 C7 C5 #8 C6 4 2 3 3 115.582 -4.157 0.008 -0.026 0.300 C1 C6 #9 C5 2 3 2 3 118.222 5.660 0.014 0.059 0.300 C5 C6 #9 C1 2 3 2 3 118.222 5.660 0.017 0.073 0.300 C1 C6 #9 O2 2 3 7 1 121.043 -1.580 0.014 -0.012 0.214 O2 C6 #9 C1 7 3 2 1 121.043 -1.580 0.005 -0.017 0.794 C5 C6 #9 O2 2 3 7 1 120.733 -1.890 0.017 -0.017 0.214 O2 C6 #9 C5 7 3 2 1 120.733 -1.890 0.005 -0.020 0.794 C4 N1 #11 N3 2 40 39 0 123.117 8.011 0.030 0.179 0.300 N3 N1 #11 C4 39 40 2 0 123.117 8.011 0.033 0.199 0.300 C4 N1 #11 H12 2 40 28 0 110.700 -0.353 0.030 -0.009 0.342 H12 N1 #11 C4 28 40 2 0 110.700 -0.353 0.009 -0.001 0.156 N3 N1 #11 H12 39 40 28 0 110.286 -0.665 0.033 -0.017 0.300 H12 N1 #11 N3 28 40 39 0 110.286 -0.665 0.009 -0.002 0.100 N1 N3 #14 C8 40 39 63 0 126.562 -0.270 0.033 -0.007 0.300 C8 N3 #14 N1 63 39 40 0 126.562 -0.270 0.026 -0.005 0.300 N1 N3 #14 C14 40 39 63 0 127.597 0.765 0.033 0.019 0.300 C14 N3 #14 N1 63 39 40 0 127.597 0.765 0.027 0.016 0.300 C8 N3 #14 C14 63 39 63 0 105.664 -3.935 0.026 -0.119 0.469 C14 N3 #14 C8 63 39 63 0 105.664 -3.935 0.027 -0.126 0.469 N5 N4 #15 C8 66 66 63 0 108.824 2.089 -0.004 -0.002 0.077 C8 N4 #15 N5 63 66 66 0 108.824 2.089 0.010 0.012 0.234 N4 N5 #16 C14 66 66 63 0 108.747 2.012 -0.004 -0.002 0.077 C14 N5 #16 N4 63 66 66 0 108.747 2.012 0.009 0.011 0.234 N3 C8 #17 N4 39 63 66 0 108.352 -2.513 0.026 -0.070 0.436 N4 C8 #17 N3 66 63 39 0 108.352 -2.513 0.010 -0.033 0.525 N3 C8 #17 C9 39 63 37 1 126.743 3.262 0.026 0.063 0.300 C9 C8 #17 N3 37 63 39 1 126.743 3.262 0.030 0.073 0.300 N4 C8 #17 C9 66 63 37 1 124.900 -3.230 0.010 -0.025 0.300 C9 C8 #17 N4 37 63 66 1 124.900 -3.230 0.030 -0.072 0.300 C8 C9 #18 N6 63 37 38 2 117.412 2.502 0.030 0.056 0.300 N6 C9 #18 C8 38 37 63 2 117.412 2.502 0.023 0.044 0.300 C8 C9 #18 C13 63 37 37 2 120.373 0.183 0.030 0.004 0.300 C13 C9 #18 C8 37 37 63 2 120.373 0.183 0.020 0.003 0.300 N6 C9 #18 C13 38 37 37 0 122.215 -3.924 0.023 0.106 -0.466 C13 C9 #18 N6 37 37 38 0 122.215 -3.924 0.020 0.082 -0.424 C9 N6 #19 C10 37 38 37 0 117.351 1.945 0.023 -0.039 -0.342 C10 N6 #19 C9 37 38 37 0 117.351 1.945 0.019 -0.032 -0.342 N6 C10 #20 C11 38 37 37 0 123.972 -2.167 0.019 0.048 -0.466 C11 C10 #20 N6 37 37 38 0 123.972 -2.167 0.010 0.023 -0.424 N6 C10 #20 H1 38 37 5 0 115.214 -0.374 0.019 -0.007 0.389 H1 C10 #20 N6 5 37 38 0 115.214 -0.374 0.002 -0.001 0.267 C11 C10 #20 H1 37 37 5 0 120.814 0.243 0.010 0.002 0.250 H1 C10 #20 C11 5 37 37 0 120.814 0.243 0.002 0.000 0.279 C10 C11 #21 C12 37 37 37 0 118.099 -1.878 0.010 0.019 -0.411 C12 C11 #21 C10 37 37 37 0 118.099 -1.878 0.014 0.028 -0.411 C10 C11 #21 H2 37 37 5 0 120.813 0.242 0.010 0.002 0.250 H2 C11 #21 C10 5 37 37 0 120.813 0.242 0.000 0.000 0.279 C12 C11 #21 H2 37 37 5 0 121.088 0.517 0.014 0.005 0.250 H2 C11 #21 C12 5 37 37 0 121.088 0.517 0.000 0.000 0.279 C11 C12 #22 C13 37 37 37 0 119.243 -0.734 0.014 0.011 -0.411 C13 C12 #22 C11 37 37 37 0 119.243 -0.734 0.019 0.014 -0.411 C11 C12 #22 H3 37 37 5 0 120.562 -0.009 0.014 0.000 0.250 H3 C12 #22 C11 5 37 37 0 120.562 -0.009 0.002 0.000 0.279 C13 C12 #22 H3 37 37 5 0 120.195 -0.376 0.019 -0.004 0.250 H3 C12 #22 C13 5 37 37 0 120.195 -0.376 0.002 -0.001 0.279 C9 C13 #23 C12 37 37 37 0 119.121 -0.856 0.020 0.017 -0.411 C12 C13 #23 C9 37 37 37 0 119.121 -0.856 0.019 0.016 -0.411 C9 C13 #23 H4 37 37 5 0 120.709 0.138 0.020 0.002 0.250 H4 C13 #23 C9 5 37 37 0 120.709 0.138 0.002 0.000 0.279 C12 C13 #23 H4 37 37 5 0 120.169 -0.402 0.019 -0.005 0.250 H4 C13 #23 C12 5 37 37 0 120.169 -0.402 0.002 -0.001 0.279 N3 C14 #24 N5 39 63 66 0 108.399 -2.466 0.027 -0.074 0.436 N5 C14 #24 N3 66 63 39 0 108.399 -2.466 0.009 -0.029 0.525 N3 C14 #24 C15 39 63 37 1 127.210 3.729 0.027 0.076 0.300 C15 C14 #24 N3 37 63 39 1 127.210 3.729 0.029 0.082 0.300 N5 C14 #24 C15 66 63 37 1 124.387 -3.743 0.009 -0.025 0.300 C15 C14 #24 N5 37 63 66 1 124.387 -3.743 0.029 -0.082 0.300 C14 C15 #25 N7 63 37 38 2 117.330 2.420 0.029 0.053 0.300 N7 C15 #25 C14 38 37 63 2 117.330 2.420 0.023 0.042 0.300 C14 C15 #25 C19 63 37 37 2 120.479 0.289 0.029 0.006 0.300 C19 C15 #25 C14 37 37 63 2 120.479 0.289 0.019 0.004 0.300 N7 C15 #25 C19 38 37 37 0 122.187 -3.952 0.023 0.107 -0.466 C19 C15 #25 N7 37 37 38 0 122.187 -3.952 0.019 0.081 -0.424 C15 N7 #26 C16 37 38 37 0 117.371 1.965 0.023 -0.039 -0.342 C16 N7 #26 C15 37 38 37 0 117.371 1.965 0.021 -0.035 -0.342 N7 C16 #27 C17 38 37 37 0 123.918 -2.221 0.021 0.054 -0.466 C17 C16 #27 N7 37 37 38 0 123.918 -2.221 0.009 0.022 -0.424 N7 C16 #27 H5 38 37 5 0 115.385 -0.203 0.021 -0.004 0.389 H5 C16 #27 N7 5 37 38 0 115.385 -0.203 0.003 0.000 0.267 C17 C16 #27 H5 37 37 5 0 120.696 0.125 0.009 0.001 0.250 H5 C16 #27 C17 5 37 37 0 120.696 0.125 0.003 0.000 0.279 C16 C17 #28 C18 37 37 37 0 118.089 -1.888 0.009 0.018 -0.411 C18 C17 #28 C16 37 37 37 0 118.089 -1.888 0.014 0.028 -0.411 C16 C17 #28 H6 37 37 5 0 120.846 0.275 0.009 0.002 0.250 H6 C17 #28 C16 5 37 37 0 120.846 0.275 0.001 0.000 0.279 C18 C17 #28 H6 37 37 5 0 121.065 0.494 0.014 0.004 0.250 H6 C17 #28 C18 5 37 37 0 121.065 0.494 0.001 0.000 0.279 C17 C18 #29 C19 37 37 37 0 119.290 -0.687 0.014 0.010 -0.411 C19 C18 #29 C17 37 37 37 0 119.290 -0.687 0.019 0.013 -0.411 C17 C18 #29 H7 37 37 5 0 120.520 -0.051 0.014 0.000 0.250 H7 C18 #29 C17 5 37 37 0 120.520 -0.051 0.003 0.000 0.279 C19 C18 #29 H7 37 37 5 0 120.187 -0.384 0.019 -0.005 0.250 H7 C18 #29 C19 5 37 37 0 120.187 -0.384 0.003 -0.001 0.279 C15 C19 #30 C18 37 37 37 0 119.122 -0.855 0.019 0.017 -0.411 C18 C19 #30 C15 37 37 37 0 119.122 -0.855 0.019 0.017 -0.411 C15 C19 #30 H8 37 37 5 0 120.788 0.217 0.019 0.003 0.250 H8 C19 #30 C15 5 37 37 0 120.788 0.217 0.003 0.000 0.279 C18 C19 #30 H8 37 37 5 0 120.088 -0.483 0.019 -0.006 0.250 H8 C19 #30 C18 5 37 37 0 120.088 -0.483 0.003 -0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2392 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- CL1 C1 C2 C6 #9 12 2 2 3 -0.302 0.000 0.020 CL1 C1 C6 C2 #4 12 2 3 2 0.283 0.000 0.020 C2 C1 C6 CL1 #1 2 2 3 12 -0.296 0.000 0.020 CL2 C2 C1 C3 #5 12 2 2 3 0.000 0.000 0.020 CL2 C2 C3 C1 #3 12 2 3 2 0.000 0.000 0.020 C1 C2 C3 CL2 #2 2 2 3 12 0.000 0.000 0.020 C2 C3 O1 C4 #7 2 3 7 2 1.026 0.003 0.130 C2 C3 C4 O1 #6 2 3 2 7 -0.999 0.003 0.130 O1 C3 C4 C2 #4 7 3 2 2 0.997 0.003 0.130 C3 C4 C5 N1 #11 3 2 2 40 1.080 0.001 0.020 C3 C4 N1 C5 #8 3 2 40 2 -1.024 0.000 0.020 C5 C4 N1 C3 #5 2 2 40 3 1.240 0.001 0.020 C4 C5 C6 C7 #12 2 2 3 4 0.655 0.000 0.020 C4 C5 C7 C6 #9 2 2 4 3 -0.659 0.000 0.020 C6 C5 C7 C4 #7 3 2 4 2 0.616 0.000 0.020 C1 C6 C5 O2 #10 2 3 2 7 0.509 0.001 0.130 C1 C6 O2 C5 #8 2 3 7 2 -0.524 0.001 0.130 C5 C6 O2 C1 #3 2 3 7 2 0.522 0.001 0.130 C4 N1 N3 H12 #39 2 40 39 28 -42.685 -0.200 -0.005 C4 N1 H12 N3 #14 2 40 28 39 37.375 -0.153 -0.005 N3 N1 H12 C4 #7 39 40 28 2 -37.257 -0.152 -0.005 N1 N3 C8 C14 #24 40 39 63 63 4.394 0.008 0.020 N1 N3 C14 C8 #17 40 39 63 63 -4.454 0.009 0.020 C8 N3 C14 N1 #11 63 39 63 40 3.664 0.006 0.020 N3 C8 N4 C9 #18 39 63 66 37 0.635 0.000 0.050 N3 C8 C9 N4 #15 39 63 37 66 -0.752 0.001 0.050 N4 C8 C9 N3 #14 66 63 37 39 0.735 0.001 0.050 C8 C9 N6 C13 #23 63 37 38 37 0.068 0.000 0.035 C8 C9 C13 N6 #19 63 37 37 38 -0.070 0.000 0.035 N6 C9 C13 C8 #17 38 37 37 63 0.072 0.000 0.035 N6 C10 C11 H1 #31 38 37 37 5 0.000 0.000 0.046 N6 C10 H1 C11 #21 38 37 5 37 0.000 0.000 0.046 C11 C10 H1 N6 #19 37 37 5 38 0.000 0.000 0.046 C10 C11 C12 H2 #32 37 37 37 5 0.109 0.000 0.015 C10 C11 H2 C12 #22 37 37 5 37 -0.112 0.000 0.015 C12 C11 H2 C10 #20 37 37 5 37 0.112 0.000 0.015 C11 C12 C13 H3 #33 37 37 37 5 0.161 0.000 0.015 C11 C12 H3 C13 #23 37 37 5 37 -0.163 0.000 0.015 C13 C12 H3 C11 #21 37 37 5 37 0.163 0.000 0.015 C9 C13 C12 H4 #34 37 37 37 5 -0.381 0.000 0.015 C9 C13 H4 C12 #22 37 37 5 37 0.387 0.000 0.015 C12 C13 H4 C9 #18 37 37 5 37 -0.385 0.000 0.015 N3 C14 N5 C15 #25 39 63 66 37 0.588 0.000 0.050 N3 C14 C15 N5 #16 39 63 37 66 -0.701 0.001 0.050 N5 C14 C15 N3 #14 66 63 37 39 0.677 0.001 0.050 C14 C15 N7 C19 #30 63 37 38 37 -0.616 0.000 0.035 C14 C15 C19 N7 #26 63 37 37 38 0.635 0.000 0.035 N7 C15 C19 C14 #24 38 37 37 63 -0.646 0.000 0.035 N7 C16 C17 H5 #35 38 37 37 5 0.324 0.000 0.046 N7 C16 H5 C17 #28 38 37 5 37 -0.298 0.000 0.046 C17 C16 H5 N7 #26 37 37 5 38 0.313 0.000 0.046 C16 C17 C18 H6 #36 37 37 37 5 0.349 0.000 0.015 C16 C17 H6 C18 #29 37 37 5 37 -0.358 0.000 0.015 C18 C17 H6 C16 #27 37 37 5 37 0.359 0.000 0.015 C17 C18 C19 H7 #37 37 37 37 5 0.577 0.000 0.015 C17 C18 H7 C19 #30 37 37 5 37 -0.584 0.000 0.015 C19 C18 H7 C17 #28 37 37 5 37 0.582 0.000 0.015 C15 C19 C18 H8 #38 37 37 37 5 -0.415 0.000 0.015 C15 C19 H8 C18 #29 37 37 5 37 0.422 0.000 0.015 C18 C19 H8 C15 #25 37 37 5 37 -0.419 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4635 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #3 C2 #4 CL2 12 2 2 12 0 -0.249 0.000 0.000 12.000 0.000 CL1 C1 #3 C2 #4 C3 12 2 2 3 0 179.714 0.000 0.000 12.000 0.000 CL1 C1 #3 C6 #9 C5 12 2 3 2 1 174.223 0.025 0.000 2.500 0.000 CL1 C1 #3 C6 #9 O2 12 2 3 7 1 -5.182 0.020 0.000 2.500 0.000 CL2 C2 #4 C1 #3 C6 12 2 2 3 0 -179.897 0.000 0.000 12.000 0.000 CL2 C2 #4 C3 #5 O1 12 2 3 7 1 5.842 0.026 0.000 2.500 0.000 CL2 C2 #4 C3 #5 C4 12 2 3 2 1 -172.983 0.037 0.000 2.500 0.000 C1 C2 #4 C3 #5 O1 2 2 3 7 1 -174.124 0.022 0.362 1.978 0.000 C1 C2 #4 C3 #5 C4 2 2 3 2 1 7.051 0.038 0.000 2.500 0.000 C1 C6 #9 C5 #8 C4 2 3 2 2 1 4.969 0.019 0.000 2.500 0.000 C1 C6 #9 C5 #8 C7 2 3 2 4 1 -175.758 0.014 0.000 2.500 0.000 C2 C1 #3 C6 #9 C5 2 2 3 2 1 -6.107 0.028 0.000 2.500 0.000 C2 C1 #3 C6 #9 O2 2 2 3 7 1 174.488 0.019 0.362 1.978 0.000 C2 C3 #5 C4 #7 C5 2 3 2 2 1 -8.032 0.049 0.000 2.500 0.000 C2 C3 #5 C4 #7 N1 2 3 2 40 1 173.132 0.036 0.000 2.500 0.000 C3 C2 #4 C1 #3 C6 3 2 2 3 0 0.067 0.000 0.000 12.000 0.000 C3 C4 #7 C5 #8 C6 3 2 2 3 0 1.996 0.015 0.000 12.000 0.000 C3 C4 #7 C5 #8 C7 3 2 2 4 0 -177.227 0.028 0.000 12.000 0.000 C3 C4 #7 N1 #11 N3 3 2 40 39 2 -143.647 1.265 0.000 3.600 0.000 C3 C4 #7 N1 #11 H12 3 2 40 28 2 -10.095 0.111 0.000 3.600 0.000 O1 C3 #5 C4 #7 C5 7 3 2 2 1 173.110 0.030 0.362 1.978 0.000 O1 C3 #5 C4 #7 N1 7 3 2 40 1 -5.726 0.025 0.000 2.500 0.000 C4 C5 #8 C6 #9 O2 2 2 3 7 1 -175.624 0.012 0.362 1.978 0.000 C4 N1 #11 N3 #14 C8 2 40 39 63 0 -110.725 0.000 0.000 0.000 0.000 C4 N1 #11 N3 #14 C14 2 40 39 63 0 74.823 0.000 0.000 0.000 0.000 C5 C4 #7 N1 #11 N3 2 2 40 39 0 37.688 1.383 0.000 3.700 0.000 C5 C4 #7 N1 #11 H12 2 2 40 28 0 171.239 0.060 0.000 3.756 -0.530 C6 C5 #8 C4 #7 N1 3 2 2 40 0 -179.412 0.001 0.000 12.000 0.000 O2 C6 #9 C5 #8 C7 7 3 2 4 1 3.649 0.010 0.000 2.500 0.000 N1 C4 #7 C5 #8 C7 40 2 2 4 0 1.364 0.007 0.000 12.000 0.000 N1 N3 #14 C8 #17 N4 40 39 63 66 0 -176.506 0.015 0.000 4.000 0.000 N1 N3 #14 C8 #17 C9 40 39 63 37 0 4.287 0.022 0.000 4.000 0.000 N1 N3 #14 C14 #24 N5 40 39 63 66 0 176.612 0.014 0.000 4.000 0.000 N1 N3 #14 C14 #24 C15 40 39 63 37 0 -2.649 0.009 0.000 4.000 0.000 N3 C8 #17 N4 #15 N5 39 63 66 66 0 0.519 0.001 0.000 7.000 0.000 N3 C8 #17 C9 #18 N6 39 63 37 38 1 -5.664 0.018 0.000 1.800 0.000 N3 C8 #17 C9 #18 C13 39 63 37 37 1 174.416 0.017 0.000 1.800 0.000 N3 C14 #24 N5 #16 N4 39 63 66 66 0 -0.954 0.002 0.000 7.000 0.000 N3 C14 #24 C15 #25 N7 39 63 37 38 1 0.335 0.000 0.000 1.800 0.000 N3 C14 #24 C15 #25 C19 39 63 37 37 1 179.621 0.000 0.000 1.800 0.000 N4 N5 #16 C14 #24 C15 66 66 63 37 0 178.333 0.006 0.000 7.000 0.000 N4 C8 #17 N3 #14 C14 66 63 39 63 0 -1.069 0.001 0.000 4.000 0.000 N4 C8 #17 C9 #18 N6 66 63 37 38 1 175.254 0.012 0.000 1.800 0.000 N4 C8 #17 C9 #18 C13 66 63 37 37 1 -4.667 0.012 0.000 1.800 0.000 N5 N4 #15 C8 #17 C9 66 66 63 37 0 179.744 0.000 0.000 7.000 0.000 N5 C14 #24 N3 #14 C8 66 63 39 63 0 1.239 0.002 0.000 4.000 0.000 N5 C14 #24 C15 #25 N7 66 63 37 38 1 -178.815 0.001 0.000 1.800 0.000 N5 C14 #24 C15 #25 C19 66 63 37 37 1 0.470 0.000 0.000 1.800 0.000 C8 N3 #14 N1 #11 H12 63 39 40 28 0 115.561 0.000 0.000 0.000 0.000 C8 N3 #14 C14 #24 C15 63 39 63 37 0 -178.022 0.005 0.000 4.000 0.000 C8 N4 #15 N5 #16 C14 63 66 66 63 0 0.275 0.000 0.000 7.000 0.000 C8 C9 #18 N6 #19 C10 63 37 38 37 0 -179.870 0.000 0.000 7.000 0.000 C8 C9 #18 C13 #23 C12 63 37 37 37 0 179.966 0.000 0.000 7.000 0.000 C8 C9 #18 C13 #23 H4 63 37 37 5 0 -0.477 0.000 0.000 7.000 0.000 C9 C8 #17 N3 #14 C14 37 63 39 63 0 179.724 0.000 0.000 4.000 0.000 C9 N6 #19 C10 #20 C11 37 38 37 37 0 -0.090 0.000 0.000 7.000 0.000 C9 N6 #19 C10 #20 H1 37 38 37 5 0 179.855 0.000 0.000 7.000 0.000 C9 C13 #23 C12 #22 C11 37 37 37 37 0 -0.110 0.000 0.000 7.000 0.000 C9 C13 #23 C12 #22 H3 37 37 37 5 0 179.704 0.000 0.000 7.000 0.000 N6 C9 #18 C13 #23 C12 38 37 37 37 0 0.049 0.000 0.000 7.000 0.000 N6 C9 #18 C13 #23 H4 38 37 37 5 0 179.606 0.000 0.000 7.000 0.000 N6 C10 #20 C11 #21 C12 38 37 37 37 0 0.029 0.000 0.000 7.000 0.000 N6 C10 #20 C11 #21 H2 38 37 37 5 0 -179.843 0.000 0.000 7.000 0.000 C10 N6 #19 C9 #18 C13 37 38 37 37 0 0.049 0.000 0.000 7.000 0.000 C10 C11 #21 C12 #22 C13 37 37 37 37 0 0.072 0.000 0.000 7.000 0.000 C10 C11 #21 C12 #22 H3 37 37 37 5 0 -179.741 0.000 0.000 7.000 0.000 C11 C12 #22 C13 #23 H4 37 37 37 5 0 -179.669 0.000 0.000 7.000 0.000 C12 C11 #21 C10 #20 H1 37 37 37 5 0 -179.912 0.000 0.000 7.000 0.000 C13 C12 #22 C11 #21 H2 37 37 37 5 0 179.945 0.000 0.000 7.000 0.000 C14 N3 #14 N1 #11 H12 63 39 40 28 0 -58.890 0.000 0.000 0.000 0.000 C14 C15 #25 N7 #26 C16 63 37 38 37 0 177.565 0.013 0.000 7.000 0.000 C14 C15 #25 C19 #30 C18 63 37 37 37 0 -178.531 0.005 0.000 7.000 0.000 C14 C15 #25 C19 #30 H8 63 37 37 5 0 0.987 0.002 0.000 7.000 0.000 C15 N7 #26 C16 #27 C17 37 38 37 37 0 1.647 0.006 0.000 7.000 0.000 C15 N7 #26 C16 #27 H5 37 38 37 5 0 -177.995 0.009 0.000 7.000 0.000 C15 C19 #30 C18 #29 C17 37 37 37 37 0 0.421 0.000 0.000 7.000 0.000 C15 C19 #30 C18 #29 H7 37 37 37 5 0 179.753 0.000 0.000 7.000 0.000 N7 C15 #25 C19 #30 C18 38 37 37 37 0 0.719 0.001 0.000 7.000 0.000 N7 C15 #25 C19 #30 H8 38 37 37 5 0 -179.763 0.000 0.000 7.000 0.000 N7 C16 #27 C17 #28 C18 38 37 37 37 0 -0.558 0.001 0.000 7.000 0.000 N7 C16 #27 C17 #28 H6 38 37 37 5 0 179.848 0.000 0.000 7.000 0.000 C16 N7 #26 C15 #25 C19 37 38 37 37 0 -1.708 0.006 0.000 7.000 0.000 C16 C17 #28 C18 #29 C19 37 37 37 37 0 -0.501 0.001 0.000 7.000 0.000 C16 C17 #28 C18 #29 H7 37 37 37 5 0 -179.832 0.000 0.000 7.000 0.000 C17 C18 #29 C19 #30 H8 37 37 37 5 0 -179.100 0.002 0.000 7.000 0.000 C18 C17 #28 C16 #27 H5 37 37 37 5 0 179.065 0.002 0.000 7.000 0.000 C19 C18 #29 C17 #28 H6 37 37 37 5 0 179.092 0.002 0.000 7.000 0.000 H1 C10 #20 C11 #21 H2 5 37 37 5 0 0.215 0.000 0.000 7.000 0.000 H2 C11 #21 C12 #22 H3 5 37 37 5 0 0.132 0.000 0.000 7.000 0.000 H3 C12 #22 C13 #23 H4 5 37 37 5 0 0.144 0.000 0.000 7.000 0.000 H5 C16 #27 C17 #28 H6 5 37 37 5 0 -0.529 0.001 0.000 7.000 0.000 H6 C17 #28 C18 #29 H7 5 37 37 5 0 -0.239 0.000 0.000 7.000 0.000 H7 C18 #29 C19 #30 H8 5 37 37 5 0 0.232 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.4662 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 77.082 49.674 111.163 -61.489 24.529 2.878 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL2 #2 CL1 #1 3.221 2.117 4.712 -2.595 1.492 4.089 0.276 C3 #5 CL1 #1 4.075 -0.136 0.121 -0.257 -4.575 4.038 0.136 O1 #6 CL2 #2 2.937 1.558 3.027 -1.470 6.653 3.845 0.128 O1 #6 C1 #3 3.561 -0.027 0.199 -0.226 -6.070 3.916 0.061 C4 #7 CL1 #1 4.631 -0.099 0.032 -0.131 -1.136 4.142 0.136 C4 #7 CL2 #2 4.134 -0.136 0.140 -0.276 -0.953 4.142 0.136 C4 #7 C1 #3 2.905 2.681 4.131 -1.450 1.489 4.193 0.068 C5 #8 CL1 #1 4.108 -0.136 0.152 -0.288 -0.666 4.142 0.136 C5 #8 CL2 #2 4.603 -0.102 0.035 -0.137 -0.793 4.142 0.136 C5 #8 C2 #4 2.877 2.963 4.504 -1.541 1.043 4.193 0.068 C5 #8 O1 #6 3.555 -0.025 0.204 -0.229 -3.127 3.916 0.061 C6 #9 CL2 #2 4.081 -0.136 0.119 -0.254 -4.568 4.038 0.136 C6 #9 C3 #5 2.850 1.882 3.064 -1.181 25.154 3.984 0.068 C6 #9 O1 #6 4.078 -0.055 0.024 -0.079 -24.817 3.776 0.066 O2 #10 CL1 #1 2.925 1.648 3.157 -1.509 6.680 3.845 0.128 O2 #10 C2 #4 3.557 -0.025 0.203 -0.228 -6.077 3.916 0.061 O2 #10 C3 #5 4.075 -0.055 0.024 -0.080 -24.836 3.776 0.066 O2 #10 C4 #7 3.578 -0.031 0.189 -0.219 -4.477 3.916 0.061 N1 #11 C1 #3 4.286 -0.061 0.033 -0.094 -7.805 4.055 0.068 N1 #11 C2 #4 3.775 -0.049 0.167 -0.217 -6.636 4.055 0.068 N1 #11 O1 #6 2.638 2.124 3.406 -1.282 34.858 3.717 0.070 N1 #11 C6 #9 3.824 -0.068 0.101 -0.169 -22.961 3.938 0.070 C7 #12 C1 #3 3.813 -0.034 0.210 -0.244 4.899 4.174 0.068 C7 #12 C2 #4 4.295 -0.065 0.047 -0.112 5.807 4.174 0.068 C7 #12 C3 #5 3.793 -0.049 0.165 -0.214 17.258 4.073 0.067 C7 #12 O2 #10 2.737 2.057 3.251 -1.194 -25.062 3.889 0.062 C7 #12 N1 #11 3.011 1.127 2.033 -0.905 -26.427 4.032 0.068 N2 #13 C4 #7 3.493 0.067 0.426 -0.359 -4.480 4.055 0.068 N2 #13 C6 #9 3.496 0.003 0.306 -0.303 -21.177 3.938 0.070 N2 #13 O2 #10 3.479 -0.055 0.161 -0.215 29.878 3.717 0.070 N2 #13 N1 #11 3.789 -0.071 0.101 -0.171 31.801 3.890 0.072 N3 #14 C3 #5 3.662 -0.041 0.201 -0.242 16.818 3.984 0.070 N3 #14 O1 #6 3.915 -0.065 0.043 -0.107 -22.112 3.776 0.068 N3 #14 C5 #8 3.113 0.893 1.706 -0.813 2.895 4.095 0.069 N3 #14 C6 #9 4.555 -0.046 0.012 -0.058 18.079 3.984 0.070 N3 #14 C7 #12 3.072 1.002 1.863 -0.861 24.248 4.073 0.069 N3 #14 N2 #13 3.483 0.010 0.330 -0.320 -24.252 3.938 0.072 N4 #15 C4 #7 4.546 -0.040 0.010 -0.050 -2.794 3.955 0.063 N4 #15 N1 #11 3.554 -0.059 0.147 -0.206 15.420 3.767 0.070 N4 #15 C7 #12 4.184 -0.056 0.028 -0.084 -13.048 3.930 0.064 N4 #15 N2 #13 3.950 -0.065 0.038 -0.103 15.636 3.767 0.070 N5 #16 C4 #7 4.442 -0.045 0.014 -0.059 -2.859 3.955 0.063 N5 #16 N1 #11 3.560 -0.060 0.144 -0.204 15.396 3.767 0.070 N5 #16 C7 #12 4.383 -0.047 0.015 -0.062 -12.464 3.930 0.064 N5 #16 N2 #13 4.346 -0.044 0.011 -0.055 14.229 3.767 0.070 C8 #17 C4 #7 3.536 0.133 0.544 -0.411 1.061 4.193 0.068 C8 #17 C5 #8 3.923 -0.052 0.157 -0.209 0.886 4.193 0.068 C8 #17 C7 #12 3.416 0.264 0.762 -0.498 6.295 4.174 0.068 C8 #17 N2 #13 3.400 0.155 0.582 -0.427 -7.159 4.055 0.068 C9 #18 C4 #7 4.031 -0.064 0.112 -0.176 3.379 4.193 0.068 C9 #18 C5 #8 4.311 -0.066 0.047 -0.113 2.195 4.193 0.068 C9 #18 N1 #11 3.102 0.808 1.579 -0.771 -18.930 4.055 0.068 C9 #18 C7 #12 3.700 0.005 0.302 -0.297 15.817 4.174 0.068 C9 #18 N2 #13 3.562 0.022 0.338 -0.316 -18.592 4.055 0.068 C9 #18 N5 #16 3.604 -0.029 0.202 -0.231 -8.366 3.955 0.063 N6 #19 C4 #7 3.577 -0.010 0.259 -0.269 -6.494 3.995 0.065 N6 #19 C5 #8 3.960 -0.065 0.073 -0.139 -4.077 3.995 0.065 N6 #19 N1 #11 2.817 1.369 2.391 -1.022 47.400 3.816 0.072 N6 #19 C7 #12 3.665 -0.042 0.181 -0.223 -27.275 3.971 0.066 N6 #19 N2 #13 3.824 -0.072 0.070 -0.141 29.610 3.816 0.072 N6 #19 N3 #14 2.925 0.991 1.857 -0.866 -24.042 3.869 0.071 N6 #19 N4 #15 3.652 -0.072 0.079 -0.151 14.103 3.680 0.072 C10 #20 C4 #7 4.665 -0.050 0.017 -0.067 1.289 4.193 0.068 C10 #20 N1 #11 4.072 -0.068 0.064 -0.132 -8.506 4.055 0.068 C10 #20 C7 #12 4.562 -0.054 0.021 -0.076 5.669 4.174 0.068 C10 #20 N2 #13 4.602 -0.046 0.013 -0.059 -6.363 4.055 0.068 C10 #20 N3 #14 4.276 -0.064 0.039 -0.104 5.689 4.095 0.069 C10 #20 C8 #17 3.646 0.044 0.381 -0.337 1.439 4.193 0.068 C11 #21 C8 #17 4.215 -0.068 0.064 -0.131 -1.559 4.193 0.068 C11 #21 C9 #18 2.749 4.636 6.692 -2.056 -4.845 4.193 0.068 C12 #22 N4 #15 4.322 -0.050 0.020 -0.070 3.852 3.955 0.063 C12 #22 C8 #17 3.750 -0.009 0.272 -0.281 -1.312 4.193 0.068 C12 #22 N6 #19 2.795 2.325 3.638 -1.312 8.141 3.995 0.065 C13 #23 N1 #11 4.486 -0.052 0.018 -0.070 7.247 4.055 0.068 C13 #23 C7 #12 4.640 -0.051 0.017 -0.068 -5.227 4.174 0.068 C13 #23 N2 #13 4.185 -0.065 0.045 -0.110 6.552 4.055 0.068 C13 #23 N3 #14 3.790 -0.046 0.182 -0.229 -4.507 4.095 0.069 C13 #23 N4 #15 2.931 1.143 2.018 -0.875 4.237 3.955 0.063 C13 #23 N5 #16 4.267 -0.053 0.023 -0.076 3.901 3.955 0.063 C13 #23 C10 #20 2.720 5.110 7.307 -2.197 -2.158 4.193 0.068 C14 #24 C3 #5 4.335 -0.060 0.032 -0.092 5.472 4.095 0.067 C14 #24 C4 #7 3.316 0.490 1.112 -0.622 1.130 4.193 0.068 C14 #24 C5 #8 3.865 -0.042 0.189 -0.231 0.899 4.193 0.068 C14 #24 C7 #12 3.803 -0.032 0.217 -0.249 5.662 4.174 0.068 C14 #24 N2 #13 4.114 -0.067 0.056 -0.123 -5.931 4.055 0.068 C14 #24 C9 #18 3.647 0.043 0.379 -0.336 3.265 4.193 0.068 C14 #24 N6 #19 4.261 -0.057 0.028 -0.086 -6.375 3.995 0.065 C14 #24 C13 #23 4.667 -0.050 0.017 -0.067 -1.410 4.193 0.068 C15 #25 C3 #5 4.204 -0.065 0.048 -0.113 15.335 4.095 0.067 C15 #25 O1 #6 4.371 -0.045 0.015 -0.059 -15.542 3.916 0.061 C15 #25 C4 #7 3.600 0.076 0.442 -0.366 3.778 4.193 0.068 C15 #25 C5 #8 4.217 -0.068 0.063 -0.131 2.243 4.193 0.068 C15 #25 N1 #11 3.132 0.703 1.427 -0.724 -18.750 4.055 0.068 C15 #25 C7 #12 4.504 -0.057 0.025 -0.082 13.027 4.174 0.068 C15 #25 N4 #15 3.599 -0.028 0.205 -0.233 -8.377 3.955 0.063 C15 #25 C8 #17 3.648 0.042 0.378 -0.336 3.264 4.193 0.068 N7 #26 C2 #4 4.010 -0.065 0.062 -0.128 -7.829 3.995 0.065 N7 #26 C3 #5 3.159 0.280 0.791 -0.511 -34.727 3.869 0.068 N7 #26 O1 #6 3.272 -0.023 0.259 -0.282 35.329 3.624 0.072 N7 #26 C4 #7 2.996 1.020 1.862 -0.843 -7.732 3.995 0.065 N7 #26 C5 #8 3.796 -0.058 0.125 -0.183 -4.251 3.995 0.065 N7 #26 N1 #11 2.854 1.160 2.100 -0.940 46.798 3.816 0.072 N7 #26 C7 #12 4.502 -0.045 0.013 -0.058 -22.257 3.971 0.066 N7 #26 N3 #14 2.931 0.965 1.820 -0.855 -23.996 3.869 0.071 N7 #26 N5 #16 3.647 -0.072 0.080 -0.152 14.120 3.680 0.072 N7 #26 C8 #17 4.264 -0.057 0.028 -0.085 -6.371 3.995 0.065 C16 #27 CL2 #2 4.770 -0.086 0.022 -0.108 -1.543 4.142 0.136 C16 #27 C2 #4 4.312 -0.066 0.047 -0.113 1.881 4.193 0.068 C16 #27 C3 #5 3.809 -0.048 0.167 -0.215 7.452 4.095 0.067 C16 #27 O1 #6 3.819 -0.060 0.084 -0.143 -7.828 3.916 0.061 C16 #27 C4 #7 4.049 -0.065 0.106 -0.170 1.483 4.193 0.068 C16 #27 C5 #8 4.772 -0.045 0.013 -0.058 0.875 4.193 0.068 C16 #27 N1 #11 4.111 -0.067 0.057 -0.124 -8.427 4.055 0.068 C16 #27 N3 #14 4.283 -0.064 0.039 -0.103 5.679 4.095 0.069 C16 #27 C14 #24 3.646 0.043 0.380 -0.337 1.439 4.193 0.068 C17 #28 C14 #24 4.215 -0.068 0.063 -0.131 -1.559 4.193 0.068 C17 #28 C15 #25 2.750 4.619 6.670 -2.051 -4.843 4.193 0.068 C18 #29 N5 #16 4.311 -0.051 0.021 -0.071 3.861 3.955 0.063 C18 #29 C14 #24 3.751 -0.009 0.272 -0.280 -1.312 4.193 0.068 C18 #29 N7 #26 2.794 2.332 3.647 -1.315 8.143 3.995 0.065 C19 #30 N1 #11 4.516 -0.050 0.017 -0.067 7.199 4.055 0.068 C19 #30 N3 #14 3.796 -0.047 0.179 -0.226 -4.499 4.095 0.069 C19 #30 N4 #15 4.259 -0.053 0.024 -0.077 3.909 3.955 0.063 C19 #30 N5 #16 2.921 1.196 2.092 -0.895 4.252 3.955 0.063 C19 #30 C8 #17 4.666 -0.050 0.017 -0.067 -1.410 4.193 0.068 C19 #30 C16 #27 2.721 5.099 7.292 -2.194 -2.157 4.193 0.068 H1 #31 C9 #18 3.275 0.022 0.150 -0.128 4.078 3.793 0.025 H1 #31 C12 #22 3.374 0.000 0.105 -0.105 -1.637 3.793 0.025 H1 #31 C13 #23 3.806 -0.025 0.024 -0.048 -1.938 3.793 0.025 H2 #32 C9 #18 3.833 -0.024 0.021 -0.046 4.657 3.793 0.025 H2 #32 N6 #19 3.387 -0.032 0.040 -0.072 -6.738 3.450 0.032 H2 #32 C13 #23 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H2 #32 H1 #31 2.496 0.046 0.180 -0.134 2.201 2.970 0.022 H3 #33 C9 #18 3.391 -0.003 0.099 -0.102 3.941 3.793 0.025 H3 #33 C10 #20 3.372 0.000 0.106 -0.106 1.747 3.793 0.025 H3 #33 H2 #32 2.500 0.044 0.176 -0.132 2.197 2.970 0.022 H4 #34 N4 #15 2.632 0.292 0.624 -0.332 -6.279 3.368 0.034 H4 #34 C8 #17 2.710 0.693 1.125 -0.432 1.807 3.793 0.025 H4 #34 N6 #19 3.387 -0.032 0.040 -0.072 -6.740 3.450 0.032 H4 #34 C10 #20 3.807 -0.025 0.023 -0.048 2.067 3.793 0.025 H4 #34 C11 #21 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025 H4 #34 H3 #33 2.485 0.052 0.189 -0.138 2.211 2.970 0.022 H5 #35 CL2 #2 3.893 -0.049 0.029 -0.077 -1.769 3.713 0.053 H5 #35 C2 #4 3.765 -0.025 0.027 -0.052 2.016 3.793 0.025 H5 #35 C3 #5 3.482 -0.025 0.047 -0.072 7.632 3.633 0.027 H5 #35 O1 #6 3.402 -0.034 0.023 -0.057 -8.225 3.280 0.036 H5 #35 C15 #25 3.279 0.021 0.148 -0.127 4.074 3.793 0.025 H5 #35 C18 #29 3.374 0.000 0.105 -0.105 -1.637 3.793 0.025 H5 #35 C19 #30 3.807 -0.025 0.023 -0.048 -1.937 3.793 0.025 H6 #36 C15 #25 3.834 -0.024 0.021 -0.046 4.655 3.793 0.025 H6 #36 N7 #26 3.389 -0.032 0.040 -0.072 -6.735 3.450 0.032 H6 #36 C19 #30 3.393 -0.003 0.099 -0.102 -1.628 3.793 0.025 H6 #36 H5 #35 2.495 0.047 0.181 -0.134 2.202 2.970 0.022 H7 #37 C15 #25 3.391 -0.003 0.099 -0.102 3.941 3.793 0.025 H7 #37 C16 #27 3.372 0.000 0.106 -0.106 1.747 3.793 0.025 H7 #37 H6 #36 2.500 0.044 0.177 -0.132 2.198 2.970 0.022 H8 #38 N5 #16 2.621 0.310 0.651 -0.341 -6.304 3.368 0.034 H8 #38 C14 #24 2.713 0.684 1.113 -0.429 1.805 3.793 0.025 H8 #38 N7 #26 3.387 -0.032 0.040 -0.072 -6.739 3.450 0.032 H8 #38 C16 #27 3.808 -0.025 0.023 -0.048 2.066 3.793 0.025 H8 #38 C17 #28 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H8 #38 H7 #37 2.484 0.052 0.190 -0.138 2.211 2.970 0.022 H12 #39 C3 #5 2.373 0.854 1.405 -0.551 22.253 3.299 0.033 H12 #39 O1 #6 2.111 0.016 0.115 -0.098 -35.035 2.443 0.019 H12 #39 C5 #8 3.294 -0.030 0.047 -0.077 2.366 3.403 0.031 H12 #39 C8 #17 3.127 -0.018 0.090 -0.109 4.186 3.403 0.031 H12 #39 C14 #24 2.799 0.111 0.334 -0.223 4.669 3.403 0.031 H12 #39 C15 #25 3.127 -0.018 0.090 -0.109 15.175 3.403 0.031 H12 #39 N7 #26 2.639 -0.017 0.011 -0.028 -30.621 2.540 0.018 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(2-FORMYL-1-PYRROLYL)-3-THIOPHENECARBONITRILE 981051419 New Structure Name/Conformational Index: KOCWUU RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C1 #2 C5A C2 #3 C5B C3 #4 C5B C4 #5 C5A N1 #6 NPYL C5 #7 C5A C6 #8 C5B C7 #9 C5B C8 #10 C5A C9 #11 CSP N2 #12 NSP O1 #13 O=CR C10 #14 C=OR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C1 #2 63 C2 #3 64 C3 #4 64 C4 #5 63 N1 #6 39 C5 #7 63 C6 #8 64 C7 #9 64 C8 #10 63 C9 #11 4 N2 #12 42 O1 #13 7 C10 #14 3 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 N1 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 N2 #12 0.000 O1 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C1 #2 -0.036 C2 #3 0.019 C3 #4 -0.150 C4 #5 -0.110 N1 #6 0.379 C5 #7 -0.237 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.302 C9 #11 0.538 N2 #12 -0.557 O1 #13 -0.570 C10 #14 0.595 H1 #15 0.150 H2 #16 0.150 H3 #17 0.060 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 30.67332 Bond Stretching 1.85460 Angle Bending 5.03716 Out-of-Plane Bending 0.17137 Stretch-Bend -0.39220 Bond Torsion Rotatable Bonds 9.23595 Ring Bonds 2.16446 Total Torsion 11.40041 Nonbonded vdW Repulsion 29.41349 vdW Attraction -19.67870 Net vdW 9.73480 Electrostatic 2.86718 RMS gradient = 3.89E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 44 63 0 1.706 1.717 -0.011 0.031 3.589 S1 #1 C4 #5 44 63 0 1.710 1.717 -0.007 0.015 3.589 C1 #2 C2 #3 63 64 0 1.381 1.377 0.004 0.007 7.118 C1 #2 N1 #6 63 39 1 1.407 1.369 0.038 0.590 6.137 C2 #3 C3 #4 64 64 0 1.432 1.418 0.014 0.061 4.313 C2 #3 C9 #11 64 4 1 1.434 1.422 0.012 0.058 5.492 C3 #4 C4 #5 64 63 0 1.378 1.377 0.001 0.000 7.118 C3 #4 H1 #15 64 5 0 1.084 1.080 0.004 0.008 5.506 C4 #5 H2 #16 63 5 0 1.082 1.080 0.002 0.002 5.531 N1 #6 C5 #7 39 63 0 1.396 1.364 0.032 0.440 6.301 N1 #6 C8 #10 39 63 0 1.391 1.364 0.027 0.303 6.301 C5 #7 C6 #8 63 64 0 1.387 1.377 0.010 0.052 7.118 C5 #7 C10 #14 63 3 1 1.446 1.423 0.023 0.195 5.468 C6 #8 C7 #9 64 64 0 1.406 1.418 -0.012 0.046 4.313 C6 #8 H4 #18 64 5 0 1.084 1.080 0.004 0.005 5.506 C7 #9 C8 #10 64 63 0 1.374 1.377 -0.003 0.004 7.118 C7 #9 H5 #19 64 5 0 1.083 1.080 0.003 0.003 5.506 C8 #10 H6 #20 63 5 0 1.082 1.080 0.002 0.002 5.531 C9 #11 N2 #12 4 42 0 1.161 1.160 0.001 0.001 16.582 O1 #13 C10 #14 7 3 0 1.228 1.222 0.006 0.028 12.950 C10 #14 H3 #17 3 5 0 1.104 1.101 0.003 0.004 4.650 TOTAL BOND STRAIN ENERGY = 1.8546 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 92.005 88.495 3.510 0.517 1.962 S1 C1 #2 C2 44 63 64 0 112.419 108.480 3.939 0.282 0.853 S1 C1 #2 N1 44 63 39 1 118.149 114.126 4.023 0.394 1.144 C2 C1 #2 N1 64 63 39 1 129.417 123.441 5.976 0.708 0.943 C1 C2 #3 C3 63 64 64 0 111.231 108.239 2.992 0.166 0.866 C1 C2 #3 C9 63 64 4 1 125.552 123.889 1.663 0.051 0.845 C3 C2 #3 C9 64 64 4 1 123.066 126.131 -3.065 0.169 0.804 C2 C3 #4 C4 64 64 63 0 112.369 108.239 4.130 0.314 0.866 C2 C3 #4 H1 64 64 5 0 124.598 127.405 -2.807 0.096 0.546 C4 C3 #4 H1 63 64 5 0 123.018 126.170 -3.152 0.112 0.501 S1 C4 #5 C3 44 63 64 0 111.814 108.480 3.334 0.203 0.853 S1 C4 #5 H2 44 63 5 0 120.317 126.141 -5.824 0.304 0.393 C3 C4 #5 H2 64 63 5 0 127.853 131.721 -3.868 0.194 0.577 C1 N1 #6 C5 63 39 63 1 128.466 128.078 0.388 0.003 0.887 C1 N1 #6 C8 63 39 63 1 125.035 128.078 -3.043 0.184 0.887 C5 N1 #6 C8 63 39 63 0 106.471 109.599 -3.128 0.253 1.152 N1 C5 #7 C6 39 63 64 0 108.101 107.255 0.846 0.013 0.813 N1 C5 #7 C10 39 63 3 1 126.454 125.395 1.059 0.022 0.900 C6 C5 #7 C10 64 63 3 1 125.297 130.065 -4.768 0.395 0.766 C5 C6 #8 C7 63 64 64 0 107.993 108.239 -0.246 0.001 0.866 C5 C6 #8 H4 63 64 5 0 125.663 126.170 -0.507 0.003 0.501 C7 C6 #8 H4 64 64 5 0 126.123 127.405 -1.282 0.020 0.546 C6 C7 #9 C8 64 64 63 0 106.818 108.239 -1.421 0.039 0.866 C6 C7 #9 H5 64 64 5 0 127.365 127.405 -0.040 0.000 0.546 C8 C7 #9 H5 63 64 5 0 125.804 126.170 -0.366 0.001 0.501 N1 C8 #10 C7 39 63 64 0 109.737 107.255 2.482 0.108 0.813 N1 C8 #10 H6 39 63 5 0 120.746 121.127 -0.381 0.002 0.617 C7 C8 #10 H6 64 63 5 0 129.293 131.721 -2.428 0.076 0.577 C2 C9 #11 N2 64 4 42 1 177.854 180.000 -2.146 0.048 0.473 C5 C10 #14 O1 63 3 7 1 125.189 126.456 -1.267 0.037 1.036 C5 C10 #14 H3 63 3 5 1 115.175 118.000 -2.825 0.100 0.559 O1 C10 #14 H3 7 3 5 0 119.587 123.439 -3.852 0.224 0.670 TOTAL ANGLE STRAIN ENERGY = 5.0372 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 92.005 3.510 -0.011 -0.057 0.591 C4 S1 #1 C1 63 44 63 0 92.005 3.510 -0.007 -0.039 0.591 S1 C1 #2 C2 44 63 64 0 112.419 3.939 -0.011 -0.063 0.581 C2 C1 #2 S1 64 63 44 0 112.419 3.939 0.004 0.016 0.426 S1 C1 #2 N1 44 63 39 1 118.149 4.023 -0.011 -0.055 0.500 N1 C1 #2 S1 39 63 44 1 118.149 4.023 0.038 0.115 0.300 C2 C1 #2 N1 64 63 39 1 129.417 5.976 0.004 0.017 0.300 N1 C1 #2 C2 39 63 64 1 129.417 5.976 0.038 0.171 0.300 C1 C2 #3 C3 63 64 64 0 111.231 2.992 0.004 0.006 0.206 C3 C2 #3 C1 64 64 63 0 111.231 2.992 0.014 0.003 0.030 C1 C2 #3 C9 63 64 4 1 125.552 1.663 0.004 0.005 0.300 C9 C2 #3 C1 4 64 63 1 125.552 1.663 0.012 0.015 0.300 C3 C2 #3 C9 64 64 4 1 123.066 -3.065 0.014 -0.033 0.300 C9 C2 #3 C3 4 64 64 1 123.066 -3.065 0.012 -0.028 0.300 C2 C3 #4 C4 64 64 63 0 112.369 4.130 0.014 0.004 0.030 C4 C3 #4 C2 63 64 64 0 112.369 4.130 0.001 0.002 0.206 C2 C3 #4 H1 64 64 5 0 124.598 -2.807 0.014 -0.037 0.369 H1 C3 #4 C2 5 64 64 0 124.598 -2.807 0.004 -0.003 0.085 C4 C3 #4 H1 63 64 5 0 123.018 -3.152 0.001 -0.003 0.345 H1 C3 #4 C4 5 64 63 0 123.018 -3.152 0.004 -0.003 0.086 S1 C4 #5 C3 44 63 64 0 111.814 3.334 -0.007 -0.036 0.581 C3 C4 #5 S1 64 63 44 0 111.814 3.334 0.001 0.003 0.426 S1 C4 #5 H2 44 63 5 0 120.317 -5.824 -0.007 0.049 0.446 H2 C4 #5 S1 5 63 44 0 120.317 -5.824 0.002 0.000 -0.015 C3 C4 #5 H2 64 63 5 0 127.853 -3.868 0.001 -0.003 0.370 H2 C4 #5 C3 5 63 64 0 127.853 -3.868 0.002 -0.001 0.055 C1 N1 #6 C5 63 39 63 1 128.466 0.388 0.038 0.011 0.300 C5 N1 #6 C1 63 39 63 1 128.466 0.388 0.032 0.009 0.300 C1 N1 #6 C8 63 39 63 1 125.035 -3.043 0.038 -0.087 0.300 C8 N1 #6 C1 63 39 63 1 125.035 -3.043 0.027 -0.061 0.300 C5 N1 #6 C8 63 39 63 0 106.471 -3.128 0.032 -0.119 0.469 C8 N1 #6 C5 63 39 63 0 106.471 -3.128 0.027 -0.098 0.469 N1 C5 #7 C6 39 63 64 0 108.101 0.846 0.032 0.029 0.422 C6 C5 #7 N1 64 63 39 0 108.101 0.846 0.010 0.009 0.409 N1 C5 #7 C10 39 63 3 1 126.454 1.059 0.032 0.026 0.300 C10 C5 #7 N1 3 63 39 1 126.454 1.059 0.023 0.018 0.300 C6 C5 #7 C10 64 63 3 1 125.297 -4.768 0.010 -0.036 0.300 C10 C5 #7 C6 3 63 64 1 125.297 -4.768 0.023 -0.082 0.300 C5 C6 #8 C7 63 64 64 0 107.993 -0.246 0.010 -0.001 0.206 C7 C6 #8 C5 64 64 63 0 107.993 -0.246 -0.012 0.000 0.030 C5 C6 #8 H4 63 64 5 0 125.663 -0.507 0.010 -0.004 0.345 H4 C6 #8 C5 5 64 63 0 125.663 -0.507 0.004 0.000 0.086 C7 C6 #8 H4 64 64 5 0 126.123 -1.282 -0.012 0.014 0.369 H4 C6 #8 C7 5 64 64 0 126.123 -1.282 0.004 -0.001 0.085 C6 C7 #9 C8 64 64 63 0 106.818 -1.421 -0.012 0.001 0.030 C8 C7 #9 C6 63 64 64 0 106.818 -1.421 -0.003 0.002 0.206 C6 C7 #9 H5 64 64 5 0 127.365 -0.040 -0.012 0.000 0.369 H5 C7 #9 C6 5 64 64 0 127.365 -0.040 0.003 0.000 0.085 C8 C7 #9 H5 63 64 5 0 125.804 -0.366 -0.003 0.001 0.345 H5 C7 #9 C8 5 64 63 0 125.804 -0.366 0.003 0.000 0.086 N1 C8 #10 C7 39 63 64 0 109.737 2.482 0.027 0.070 0.422 C7 C8 #10 N1 64 63 39 0 109.737 2.482 -0.003 -0.007 0.409 N1 C8 #10 H6 39 63 5 0 120.746 -0.381 0.027 -0.017 0.654 H6 C8 #10 N1 5 63 39 0 120.746 -0.381 0.002 0.000 0.009 C7 C8 #10 H6 64 63 5 0 129.293 -2.428 -0.003 0.006 0.370 H6 C8 #10 C7 5 63 64 0 129.293 -2.428 0.002 -0.001 0.055 C5 C10 #14 O1 63 3 7 2 125.189 -1.267 0.023 -0.022 0.300 O1 C10 #14 C5 7 3 63 2 125.189 -1.267 0.006 -0.005 0.300 C5 C10 #14 H3 63 3 5 2 115.175 -2.825 0.023 -0.049 0.300 H3 C10 #14 C5 5 3 63 2 115.175 -2.825 0.003 -0.002 0.100 O1 C10 #14 H3 7 3 5 0 119.587 -3.852 0.006 -0.043 0.805 H3 C10 #14 O1 5 3 7 0 119.587 -3.852 0.003 -0.001 0.032 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3922 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 N1 #6 44 63 64 39 -1.143 0.001 0.050 S1 C1 N1 C2 #3 44 63 39 64 1.198 0.002 0.050 C2 C1 N1 S1 #1 64 63 39 44 -1.368 0.002 0.050 C1 C2 C3 C9 #11 63 64 64 4 -3.556 0.011 0.040 C1 C2 C9 C3 #4 63 64 4 64 4.075 0.015 0.040 C3 C2 C9 C1 #2 64 64 4 63 -3.956 0.014 0.040 C2 C3 C4 H1 #15 64 64 63 5 -1.181 0.000 0.006 C2 C3 H1 C4 #5 64 64 5 63 1.327 0.000 0.006 C4 C3 H1 C2 #3 63 64 5 64 -1.302 0.000 0.006 S1 C4 C3 H2 #16 44 63 64 5 1.148 0.000 0.014 S1 C4 H2 C3 #4 44 63 5 64 -1.235 0.000 0.014 C3 C4 H2 S1 #1 64 63 5 44 1.350 0.001 0.014 C1 N1 C5 C8 #10 63 39 63 63 -1.805 0.001 0.020 C1 N1 C8 C5 #7 63 39 63 63 1.726 0.001 0.020 C5 N1 C8 C1 #2 63 39 63 63 -1.474 0.001 0.020 N1 C5 C6 C10 #14 39 63 64 3 -3.427 0.013 0.050 N1 C5 C10 C6 #8 39 63 3 64 4.051 0.018 0.050 C6 C5 C10 N1 #6 64 63 3 39 -3.992 0.017 0.050 C5 C6 C7 H4 #18 63 64 64 5 -4.169 0.002 0.006 C5 C6 H4 C7 #9 63 64 5 64 4.882 0.003 0.006 C7 C6 H4 C5 #7 64 64 5 63 -4.910 0.003 0.006 C6 C7 C8 H5 #19 64 64 63 5 -0.997 0.000 0.006 C6 C7 H5 C8 #10 64 64 5 63 1.201 0.000 0.006 C8 C7 H5 C6 #8 63 64 5 64 -1.177 0.000 0.006 N1 C8 C7 H6 #20 39 63 64 5 -4.256 0.008 0.019 N1 C8 H6 C7 #9 39 63 5 64 4.662 0.009 0.019 C7 C8 H6 N1 #6 64 63 5 39 -5.178 0.011 0.019 C5 C10 O1 H3 #17 63 3 7 5 2.321 0.013 0.113 C5 C10 H3 O1 #13 63 3 5 7 -2.095 0.011 0.113 O1 C10 H3 C5 #7 7 3 5 63 2.181 0.012 0.113 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1714 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 C2 #3 C3 44 63 64 64 0 -3.977 0.034 0.000 7.000 0.000 S1 C1 #2 C2 #3 C9 44 63 64 4 0 171.651 0.148 0.000 7.000 0.000 S1 C1 #2 N1 #6 C5 44 63 39 63 1 145.395 1.935 0.000 6.000 0.000 S1 C1 #2 N1 #6 C8 44 63 39 63 1 -36.810 2.154 0.000 6.000 0.000 S1 C4 #5 C3 #4 C2 44 63 64 64 0 0.955 0.002 0.000 7.000 0.000 S1 C4 #5 C3 #4 H1 44 63 64 5 0 -177.637 0.012 0.000 7.000 0.000 C1 S1 #1 C4 #5 C3 63 44 63 64 0 -2.731 0.016 0.000 7.000 0.000 C1 S1 #1 C4 #5 H2 63 44 63 5 0 178.600 0.004 0.000 7.000 0.000 C1 C2 #3 C3 #4 C4 63 64 64 63 0 1.928 0.008 0.000 7.000 0.000 C1 C2 #3 C3 #4 H1 63 64 64 5 0 -179.506 0.001 0.000 7.000 0.000 C1 N1 #6 C5 #7 C6 63 39 63 64 0 168.590 0.157 0.000 4.000 0.000 C1 N1 #6 C5 #7 C10 63 39 63 3 0 -15.672 0.292 0.000 4.000 0.000 C1 N1 #6 C8 #10 C7 63 39 63 64 0 -169.547 0.132 0.000 4.000 0.000 C1 N1 #6 C8 #10 H6 63 39 63 5 0 5.499 0.037 0.000 4.000 0.000 C2 C1 #2 S1 #1 C4 64 63 44 63 0 3.884 0.032 0.000 7.000 0.000 C2 C1 #2 N1 #6 C5 64 63 39 63 1 -36.156 2.089 0.000 6.000 0.000 C2 C1 #2 N1 #6 C8 64 63 39 63 1 141.639 2.311 0.000 6.000 0.000 C2 C3 #4 C4 #5 H2 64 64 63 5 0 179.500 0.001 0.000 7.000 0.000 C3 C2 #3 C1 #2 N1 64 64 63 39 0 177.503 0.013 0.000 7.000 0.000 C4 S1 #1 C1 #2 N1 63 44 63 39 0 -177.413 0.014 0.000 7.000 0.000 C4 C3 #4 C2 #3 C9 63 64 64 4 0 -173.828 0.081 0.000 7.000 0.000 N1 C1 #2 C2 #3 C9 39 63 64 4 0 -6.869 0.100 0.000 7.000 0.000 N1 C5 #7 C6 #8 C7 39 63 64 64 0 6.978 0.103 0.000 7.000 0.000 N1 C5 #7 C6 #8 H4 39 63 64 5 0 -178.155 0.007 0.000 7.000 0.000 N1 C5 #7 C10 #14 O1 39 63 3 7 1 -14.441 0.155 0.000 2.500 0.000 N1 C5 #7 C10 #14 H3 39 63 3 5 1 168.123 0.106 0.000 2.500 0.000 N1 C8 #10 C7 #9 C6 39 63 64 64 0 -4.403 0.041 0.000 7.000 0.000 N1 C8 #10 C7 #9 H5 39 63 64 5 0 176.827 0.021 0.000 7.000 0.000 C5 N1 #6 C8 #10 C7 63 39 63 64 0 8.653 0.091 0.000 4.000 0.000 C5 N1 #6 C8 #10 H6 63 39 63 5 0 -176.301 0.017 0.000 4.000 0.000 C5 C6 #8 C7 #9 C8 63 64 64 63 0 -1.626 0.006 0.000 7.000 0.000 C5 C6 #8 C7 #9 H5 63 64 64 5 0 177.119 0.018 0.000 7.000 0.000 C6 C5 #7 N1 #6 C8 64 63 39 63 0 -9.527 0.110 0.000 4.000 0.000 C6 C5 #7 C10 #14 O1 64 63 3 7 1 160.593 0.276 0.000 2.500 0.000 C6 C5 #7 C10 #14 H3 64 63 3 5 1 -16.843 0.210 0.000 2.500 0.000 C6 C7 #9 C8 #10 H6 64 64 63 5 0 -178.900 0.003 0.000 7.000 0.000 C7 C6 #8 C5 #7 C10 64 64 63 3 0 -168.821 0.263 0.000 7.000 0.000 C8 N1 #6 C5 #7 C10 63 39 63 3 0 166.210 0.227 0.000 4.000 0.000 C8 C7 #9 C6 #8 H4 63 64 64 5 0 -176.463 0.027 0.000 7.000 0.000 C9 C2 #3 C3 #4 H1 4 64 64 5 0 4.738 0.048 0.000 7.000 0.000 C10 C5 #7 C6 #8 H4 3 63 64 5 0 6.045 0.078 0.000 7.000 0.000 H1 C3 #4 C4 #5 H2 5 64 63 5 0 0.909 0.002 0.000 7.000 0.000 H4 C6 #8 C7 #9 H5 5 64 64 5 0 2.283 0.011 0.000 7.000 0.000 H5 C7 #9 C8 #10 H6 5 64 63 5 0 2.329 0.012 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 11.4004 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 21.838 9.735 29.413 -19.679 2.867 9.236 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #6 C3 #4 3.696 -0.021 0.247 -0.269 -3.781 4.095 0.069 N1 #6 C4 #5 3.820 -0.052 0.165 -0.217 -2.684 4.095 0.069 C5 #7 S1 #1 3.956 -0.086 0.365 -0.451 1.177 4.286 0.134 C5 #7 C2 #3 3.223 0.755 1.502 -0.747 -0.342 4.193 0.068 C5 #7 C3 #4 4.557 -0.056 0.023 -0.078 2.558 4.193 0.068 C6 #8 S1 #1 4.872 -0.090 0.025 -0.115 0.810 4.286 0.134 C6 #8 C1 #2 3.620 0.061 0.414 -0.353 0.366 4.193 0.068 C6 #8 C2 #3 4.454 -0.060 0.031 -0.091 -0.210 4.193 0.068 C7 #9 S1 #1 4.484 -0.124 0.075 -0.199 0.879 4.286 0.134 C7 #9 C1 #2 3.608 0.070 0.430 -0.361 0.368 4.193 0.068 C7 #9 C2 #3 4.700 -0.049 0.015 -0.064 -0.199 4.193 0.068 C8 #10 S1 #1 3.143 2.770 4.759 -1.989 1.882 4.286 0.134 C8 #10 C2 #3 3.720 0.004 0.300 -0.296 -0.379 4.193 0.068 C8 #10 C3 #4 4.754 -0.046 0.013 -0.059 3.127 4.193 0.068 C8 #10 C4 #5 4.609 -0.053 0.020 -0.073 2.365 4.193 0.068 C9 #11 S1 #1 3.963 -0.094 0.339 -0.433 -2.672 4.268 0.133 C9 #11 C4 #5 3.690 0.010 0.312 -0.302 -3.941 4.174 0.068 C9 #11 N1 #6 3.112 0.838 1.630 -0.792 16.071 4.073 0.069 C9 #11 C5 #7 3.290 0.514 1.147 -0.634 -12.656 4.174 0.068 C9 #11 C6 #8 4.452 -0.059 0.029 -0.089 -5.954 4.174 0.068 C9 #11 C8 #10 4.342 -0.064 0.041 -0.105 -12.271 4.174 0.068 N2 #12 C1 #2 3.573 0.016 0.326 -0.310 1.379 4.055 0.068 N2 #12 C3 #4 3.588 0.009 0.310 -0.301 5.721 4.055 0.068 N2 #12 N1 #6 3.914 -0.072 0.078 -0.150 -17.698 3.938 0.072 N2 #12 C5 #7 3.764 -0.047 0.173 -0.221 11.477 4.055 0.068 O1 #13 S1 #1 4.404 -0.091 0.037 -0.128 3.399 4.040 0.113 O1 #13 C1 #2 3.087 0.463 1.032 -0.570 2.172 3.916 0.061 O1 #13 C2 #3 3.038 0.590 1.221 -0.631 -1.164 3.916 0.061 O1 #13 C3 #4 4.057 -0.058 0.039 -0.097 6.913 3.916 0.061 O1 #13 N1 #6 2.997 0.463 1.072 -0.610 -17.667 3.776 0.068 O1 #13 C6 #8 3.628 -0.041 0.159 -0.200 5.790 3.916 0.061 O1 #13 C8 #10 4.270 -0.049 0.020 -0.069 13.215 3.916 0.061 O1 #13 C9 #11 2.951 0.821 1.559 -0.738 -33.934 3.889 0.062 O1 #13 N2 #12 3.385 -0.032 0.225 -0.257 30.695 3.717 0.070 C10 #14 S1 #1 4.635 -0.099 0.036 -0.135 -3.374 4.198 0.129 C10 #14 C1 #2 3.146 0.749 1.488 -0.739 -1.669 4.095 0.067 C10 #14 C2 #3 3.369 0.235 0.711 -0.476 1.098 4.095 0.067 C10 #14 C3 #4 4.637 -0.046 0.013 -0.059 -6.324 4.095 0.067 C10 #14 C7 #9 3.652 -0.004 0.278 -0.282 -6.005 4.095 0.067 C10 #14 C8 #10 3.628 0.006 0.301 -0.295 -12.152 4.095 0.067 C10 #14 C9 #11 3.130 0.750 1.491 -0.741 33.433 4.073 0.067 C10 #14 N2 #12 3.411 0.055 0.410 -0.355 -31.807 3.938 0.070 H1 #15 S1 #1 3.607 -0.025 0.130 -0.155 -0.817 3.929 0.044 H1 #15 C1 #2 3.353 0.004 0.113 -0.110 -0.395 3.793 0.025 H1 #15 C9 #11 2.849 0.345 0.649 -0.304 6.935 3.763 0.025 H1 #15 N2 #12 3.704 -0.028 0.018 -0.046 -7.392 3.563 0.030 H2 #16 C1 #2 3.511 -0.016 0.065 -0.081 -0.378 3.793 0.025 H2 #16 C2 #3 3.382 -0.002 0.102 -0.104 0.207 3.793 0.025 H2 #16 H1 #15 2.633 0.002 0.096 -0.094 2.088 2.970 0.022 H3 #17 N1 #6 3.463 -0.026 0.052 -0.078 1.613 3.633 0.028 H3 #17 C6 #8 2.738 0.615 1.019 -0.404 -0.804 3.793 0.025 H3 #17 C9 #11 3.834 -0.025 0.020 -0.044 2.760 3.763 0.025 H3 #17 N2 #12 3.803 -0.026 0.013 -0.039 -2.881 3.563 0.030 H4 #18 N1 #6 3.300 -0.012 0.095 -0.106 4.229 3.633 0.028 H4 #18 C8 #10 3.280 0.020 0.147 -0.126 -3.383 3.793 0.025 H4 #18 C10 #14 2.872 0.199 0.452 -0.252 7.607 3.633 0.027 H4 #18 H3 #17 2.660 -0.003 0.085 -0.088 1.103 2.970 0.022 H5 #19 N1 #6 3.304 -0.012 0.093 -0.105 4.224 3.633 0.028 H5 #19 C5 #7 3.310 0.013 0.132 -0.119 -2.630 3.793 0.025 H5 #19 H4 #18 2.702 -0.010 0.070 -0.080 2.036 2.970 0.022 H6 #20 S1 #1 2.847 1.064 1.778 -0.714 -1.375 3.929 0.044 H6 #20 C1 #2 2.762 0.554 0.936 -0.382 -0.478 3.793 0.025 H6 #20 C2 #3 4.037 -0.022 0.011 -0.033 0.232 3.793 0.025 H6 #20 C5 #7 3.258 0.027 0.159 -0.132 -2.672 3.793 0.025 H6 #20 C6 #8 3.294 0.017 0.140 -0.123 -1.676 3.793 0.025 H6 #20 H5 #19 2.694 -0.008 0.073 -0.082 2.043 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (2RS,5RS,2'SR)-TRANS-2,5-DIMETHYL-1-(1'-OXO-2'-IODOBUTYL)PY 981051419 New Structure Name/Conformational Index: KODFUE RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 CR C2 #3 CR C3 #4 CR C4 #5 CR C5 #6 CR C6 #7 CR C7 #8 C=ON O1 #9 O=CN C8 #10 CR C9 #11 CR C10 #12 CR I1 #13 I H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC H13 #26 HC H14 #27 HC H15 #28 HC H16 #29 HC H17 #30 HC H18 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 1 C2 #3 1 C3 #4 1 C4 #5 1 C5 #6 1 C6 #7 1 C7 #8 3 O1 #9 7 C8 #10 1 C9 #11 1 C10 #12 1 I1 #13 14 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 H13 #26 5 H14 #27 5 H15 #28 5 H16 #29 5 H17 #30 5 H18 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 O1 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 I1 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 H17 #30 0.000 H18 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.660 C1 #2 0.300 C2 #3 0.000 C3 #4 0.000 C4 #5 0.300 C5 #6 0.000 C6 #7 0.000 C7 #8 0.569 O1 #9 -0.570 C8 #10 0.251 C9 #11 0.000 C10 #12 0.000 I1 #13 -0.190 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 H17 #30 0.000 H18 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 18.59942 Bond Stretching 3.04540 Angle Bending 9.82762 Out-of-Plane Bending 0.02220 Stretch-Bend -0.37090 Bond Torsion Rotatable Bonds -3.26776 Ring Bonds 1.41098 Total Torsion -1.85678 Nonbonded vdW Repulsion 47.48339 vdW Attraction -31.62099 Net vdW 15.86240 Electrostatic -7.93051 RMS gradient = 3.07E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 1 0 1.468 1.436 0.032 0.332 4.664 N1 #1 C4 #5 10 1 0 1.468 1.436 0.032 0.319 4.664 N1 #1 C7 #8 10 3 0 1.385 1.369 0.016 0.106 5.829 C1 #2 C2 #3 1 1 0 1.533 1.508 0.025 0.183 4.258 C1 #2 C5 #6 1 1 0 1.529 1.508 0.021 0.131 4.258 C1 #2 H1 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #3 C3 #4 1 1 0 1.524 1.508 0.016 0.074 4.258 C2 #3 H2 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #3 H3 #16 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #4 C4 #5 1 1 0 1.531 1.508 0.023 0.152 4.258 C3 #4 H4 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #4 H5 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #5 C6 #7 1 1 0 1.531 1.508 0.023 0.150 4.258 C4 #5 H6 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #6 H7 #20 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #6 H8 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #6 H9 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #7 H10 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #7 H11 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #7 H12 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #8 O1 #9 3 7 0 1.235 1.222 0.013 0.157 12.950 C7 #8 C8 #10 3 1 0 1.533 1.492 0.041 0.466 4.190 C8 #10 C9 #11 1 1 0 1.536 1.508 0.028 0.233 4.258 C8 #10 I1 #13 1 14 0 2.167 2.090 0.077 0.629 1.706 C8 #10 H13 #26 1 5 0 1.091 1.093 -0.002 0.002 4.766 C9 #11 C10 #12 1 1 0 1.524 1.508 0.016 0.073 4.258 C9 #11 H14 #27 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #11 H15 #28 1 5 0 1.098 1.093 0.005 0.008 4.766 C10 #12 H16 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #12 H17 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #12 H18 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.0454 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 1 10 1 0 111.246 117.909 -6.663 1.138 1.117 C1 N1 #1 C7 1 10 3 0 128.659 119.600 9.059 1.384 0.821 C4 N1 #1 C7 1 10 3 0 120.095 119.600 0.495 0.004 0.821 N1 C1 #2 C2 10 1 1 0 103.856 109.960 -6.104 0.894 1.050 N1 C1 #2 C5 10 1 1 0 112.329 109.960 2.369 0.127 1.050 N1 C1 #2 H1 10 1 5 0 109.861 107.646 2.215 0.078 0.740 C2 C1 #2 C5 1 1 1 0 110.732 109.608 1.124 0.023 0.851 C2 C1 #2 H1 1 1 5 0 110.137 110.549 -0.412 0.002 0.636 C5 C1 #2 H1 1 1 5 0 109.792 110.549 -0.757 0.008 0.636 C1 C2 #3 C3 1 1 1 0 103.199 109.608 -6.409 0.801 0.851 C1 C2 #3 H2 1 1 5 0 113.682 110.549 3.133 0.134 0.636 C1 C2 #3 H3 1 1 5 0 109.835 110.549 -0.714 0.007 0.636 C3 C2 #3 H2 1 1 5 0 112.704 110.549 2.155 0.064 0.636 C3 C2 #3 H3 1 1 5 0 109.616 110.549 -0.933 0.012 0.636 H2 C2 #3 H3 5 1 5 0 107.737 108.836 -1.099 0.014 0.516 C2 C3 #4 C4 1 1 1 0 103.106 109.608 -6.502 0.825 0.851 C2 C3 #4 H4 1 1 5 0 109.673 110.549 -0.876 0.011 0.636 C2 C3 #4 H5 1 1 5 0 112.701 110.549 2.152 0.064 0.636 C4 C3 #4 H4 1 1 5 0 109.891 110.549 -0.658 0.006 0.636 C4 C3 #4 H5 1 1 5 0 113.667 110.549 3.118 0.133 0.636 H4 C3 #4 H5 5 1 5 0 107.737 108.836 -1.099 0.014 0.516 N1 C4 #5 C3 10 1 1 0 104.296 109.960 -5.664 0.768 1.050 N1 C4 #5 C6 10 1 1 0 111.921 109.960 1.961 0.087 1.050 N1 C4 #5 H6 10 1 5 0 109.434 107.646 1.788 0.051 0.740 C3 C4 #5 C6 1 1 1 0 111.193 109.608 1.585 0.046 0.851 C3 C4 #5 H6 1 1 5 0 110.769 110.549 0.220 0.001 0.636 C6 C4 #5 H6 1 1 5 0 109.159 110.549 -1.390 0.027 0.636 C1 C5 #6 H7 1 1 5 0 111.620 110.549 1.071 0.016 0.636 C1 C5 #6 H8 1 1 5 0 111.792 110.549 1.243 0.021 0.636 C1 C5 #6 H9 1 1 5 0 110.606 110.549 0.057 0.000 0.636 H7 C5 #6 H8 5 1 5 0 107.196 108.836 -1.640 0.031 0.516 H7 C5 #6 H9 5 1 5 0 107.264 108.836 -1.572 0.028 0.516 H8 C5 #6 H9 5 1 5 0 108.161 108.836 -0.675 0.005 0.516 C4 C6 #7 H10 1 1 5 0 111.412 110.549 0.863 0.010 0.636 C4 C6 #7 H11 1 1 5 0 111.678 110.549 1.129 0.018 0.636 C4 C6 #7 H12 1 1 5 0 110.603 110.549 0.054 0.000 0.636 H10 C6 #7 H11 5 1 5 0 107.190 108.836 -1.646 0.031 0.516 H10 C6 #7 H12 5 1 5 0 107.589 108.836 -1.247 0.018 0.516 H11 C6 #7 H12 5 1 5 0 108.188 108.836 -0.648 0.005 0.516 N1 C7 #8 O1 10 3 7 0 120.777 127.152 -6.375 0.844 0.907 N1 C7 #8 C8 10 3 1 0 118.692 112.735 5.957 0.734 0.984 O1 C7 #8 C8 7 3 1 0 120.504 124.410 -3.906 0.322 0.938 C7 C8 #10 C9 3 1 1 0 109.283 107.517 1.766 0.052 0.777 C7 C8 #10 I1 3 1 14 0 106.585 106.404 0.181 0.001 1.048 C7 C8 #10 H13 3 1 5 0 111.726 108.385 3.341 0.155 0.650 C9 C8 #10 I1 1 1 14 0 111.275 109.945 1.330 0.038 0.980 C9 C8 #10 H13 1 1 5 0 109.173 110.549 -1.376 0.027 0.636 I1 C8 #10 H13 14 1 5 0 108.794 113.019 -4.225 0.205 0.508 C8 C9 #11 C10 1 1 1 0 113.113 109.608 3.505 0.224 0.851 C8 C9 #11 H14 1 1 5 0 111.273 110.549 0.724 0.007 0.636 C8 C9 #11 H15 1 1 5 0 109.014 110.549 -1.535 0.033 0.636 C10 C9 #11 H14 1 1 5 0 109.335 110.549 -1.214 0.021 0.636 C10 C9 #11 H15 1 1 5 0 107.637 110.549 -2.912 0.121 0.636 H14 C9 #11 H15 5 1 5 0 106.168 108.836 -2.668 0.082 0.516 C9 C10 #12 H16 1 1 5 0 109.980 110.549 -0.569 0.005 0.636 C9 C10 #12 H17 1 1 5 0 111.834 110.549 1.285 0.023 0.636 C9 C10 #12 H18 1 1 5 0 110.957 110.549 0.408 0.002 0.636 H16 C10 #12 H17 5 1 5 0 107.686 108.836 -1.150 0.015 0.516 H16 C10 #12 H18 5 1 5 0 107.874 108.836 -0.962 0.011 0.516 H17 C10 #12 H18 5 1 5 0 108.368 108.836 -0.468 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 9.8276 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 1 10 1 0 111.246 -6.663 0.032 -0.034 0.063 C4 N1 #1 C1 1 10 1 0 111.246 -6.663 0.032 -0.034 0.063 C1 N1 #1 C7 1 10 3 0 128.659 9.059 0.032 -0.016 -0.021 C7 N1 #1 C1 3 10 1 0 128.659 9.059 0.016 0.125 0.340 C4 N1 #1 C7 1 10 3 0 120.095 0.495 0.032 -0.001 -0.021 C7 N1 #1 C4 3 10 1 0 120.095 0.495 0.016 0.007 0.340 N1 C1 #2 C2 10 1 1 0 103.856 -6.104 0.032 -0.168 0.338 C2 C1 #2 N1 1 1 10 0 103.856 -6.104 0.025 -0.072 0.187 N1 C1 #2 C5 10 1 1 0 112.329 2.369 0.032 0.065 0.338 C5 C1 #2 N1 1 1 10 0 112.329 2.369 0.021 0.023 0.187 N1 C1 #2 H1 10 1 5 0 109.861 2.215 0.032 0.047 0.261 H1 C1 #2 N1 5 1 10 0 109.861 2.215 0.002 0.000 0.043 C2 C1 #2 C5 1 1 1 0 110.732 1.124 0.025 0.015 0.206 C5 C1 #2 C2 1 1 1 0 110.732 1.124 0.021 0.012 0.206 C2 C1 #2 H1 1 1 5 0 110.137 -0.412 0.025 -0.006 0.227 H1 C1 #2 C2 5 1 1 0 110.137 -0.412 0.002 0.000 0.070 C5 C1 #2 H1 1 1 5 0 109.792 -0.757 0.021 -0.009 0.227 H1 C1 #2 C5 5 1 1 0 109.792 -0.757 0.002 0.000 0.070 C1 C2 #3 C3 1 1 1 0 103.199 -6.409 0.025 -0.083 0.206 C3 C2 #3 C1 1 1 1 0 103.199 -6.409 0.016 -0.052 0.206 C1 C2 #3 H2 1 1 5 0 113.682 3.133 0.025 0.045 0.227 H2 C2 #3 C1 5 1 1 0 113.682 3.133 0.001 0.001 0.070 C1 C2 #3 H3 1 1 5 0 109.835 -0.714 0.025 -0.010 0.227 H3 C2 #3 C1 5 1 1 0 109.835 -0.714 0.004 0.000 0.070 C3 C2 #3 H2 1 1 5 0 112.704 2.155 0.016 0.019 0.227 H2 C2 #3 C3 5 1 1 0 112.704 2.155 0.001 0.000 0.070 C3 C2 #3 H3 1 1 5 0 109.616 -0.933 0.016 -0.008 0.227 H3 C2 #3 C3 5 1 1 0 109.616 -0.933 0.004 -0.001 0.070 H2 C2 #3 H3 5 1 5 0 107.737 -1.099 0.001 0.000 0.115 H3 C2 #3 H2 5 1 5 0 107.737 -1.099 0.004 -0.001 0.115 C2 C3 #4 C4 1 1 1 0 103.106 -6.502 0.016 -0.053 0.206 C4 C3 #4 C2 1 1 1 0 103.106 -6.502 0.023 -0.077 0.206 C2 C3 #4 H4 1 1 5 0 109.673 -0.876 0.016 -0.008 0.227 H4 C3 #4 C2 5 1 1 0 109.673 -0.876 0.004 -0.001 0.070 C2 C3 #4 H5 1 1 5 0 112.701 2.152 0.016 0.019 0.227 H5 C3 #4 C2 5 1 1 0 112.701 2.152 0.001 0.000 0.070 C4 C3 #4 H4 1 1 5 0 109.891 -0.658 0.023 -0.009 0.227 H4 C3 #4 C4 5 1 1 0 109.891 -0.658 0.004 0.000 0.070 C4 C3 #4 H5 1 1 5 0 113.667 3.118 0.023 0.040 0.227 H5 C3 #4 C4 5 1 1 0 113.667 3.118 0.001 0.001 0.070 H4 C3 #4 H5 5 1 5 0 107.737 -1.099 0.004 -0.001 0.115 H5 C3 #4 H4 5 1 5 0 107.737 -1.099 0.001 0.000 0.115 N1 C4 #5 C3 10 1 1 0 104.296 -5.664 0.032 -0.153 0.338 C3 C4 #5 N1 1 1 10 0 104.296 -5.664 0.023 -0.061 0.187 N1 C4 #5 C6 10 1 1 0 111.921 1.961 0.032 0.053 0.338 C6 C4 #5 N1 1 1 10 0 111.921 1.961 0.023 0.021 0.187 N1 C4 #5 H6 10 1 5 0 109.434 1.788 0.032 0.037 0.261 H6 C4 #5 N1 5 1 10 0 109.434 1.788 0.003 0.001 0.043 C3 C4 #5 C6 1 1 1 0 111.193 1.585 0.023 0.019 0.206 C6 C4 #5 C3 1 1 1 0 111.193 1.585 0.023 0.019 0.206 C3 C4 #5 H6 1 1 5 0 110.769 0.220 0.023 0.003 0.227 H6 C4 #5 C3 5 1 1 0 110.769 0.220 0.003 0.000 0.070 C6 C4 #5 H6 1 1 5 0 109.159 -1.390 0.023 -0.018 0.227 H6 C4 #5 C6 5 1 1 0 109.159 -1.390 0.003 -0.001 0.070 C1 C5 #6 H7 1 1 5 0 111.620 1.071 0.021 0.013 0.227 H7 C5 #6 C1 5 1 1 0 111.620 1.071 -0.001 0.000 0.070 C1 C5 #6 H8 1 1 5 0 111.792 1.243 0.021 0.015 0.227 H8 C5 #6 C1 5 1 1 0 111.792 1.243 0.002 0.000 0.070 C1 C5 #6 H9 1 1 5 0 110.606 0.057 0.021 0.001 0.227 H9 C5 #6 C1 5 1 1 0 110.606 0.057 0.002 0.000 0.070 H7 C5 #6 H8 5 1 5 0 107.196 -1.640 -0.001 0.000 0.115 H8 C5 #6 H7 5 1 5 0 107.196 -1.640 0.002 -0.001 0.115 H7 C5 #6 H9 5 1 5 0 107.264 -1.572 -0.001 0.000 0.115 H9 C5 #6 H7 5 1 5 0 107.264 -1.572 0.002 -0.001 0.115 H8 C5 #6 H9 5 1 5 0 108.161 -0.675 0.002 0.000 0.115 H9 C5 #6 H8 5 1 5 0 108.161 -0.675 0.002 0.000 0.115 C4 C6 #7 H10 1 1 5 0 111.412 0.863 0.023 0.011 0.227 H10 C6 #7 C4 5 1 1 0 111.412 0.863 0.001 0.000 0.070 C4 C6 #7 H11 1 1 5 0 111.678 1.129 0.023 0.015 0.227 H11 C6 #7 C4 5 1 1 0 111.678 1.129 0.002 0.000 0.070 C4 C6 #7 H12 1 1 5 0 110.603 0.054 0.023 0.001 0.227 H12 C6 #7 C4 5 1 1 0 110.603 0.054 0.002 0.000 0.070 H10 C6 #7 H11 5 1 5 0 107.190 -1.646 0.001 -0.001 0.115 H11 C6 #7 H10 5 1 5 0 107.190 -1.646 0.002 -0.001 0.115 H10 C6 #7 H12 5 1 5 0 107.589 -1.247 0.001 0.000 0.115 H12 C6 #7 H10 5 1 5 0 107.589 -1.247 0.002 -0.001 0.115 H11 C6 #7 H12 5 1 5 0 108.188 -0.648 0.002 0.000 0.115 H12 C6 #7 H11 5 1 5 0 108.188 -0.648 0.002 0.000 0.115 N1 C7 #8 O1 10 3 7 0 120.777 -6.375 0.016 -0.091 0.353 O1 C7 #8 N1 7 3 10 0 120.777 -6.375 0.013 -0.162 0.771 N1 C7 #8 C8 10 3 1 0 118.692 5.957 0.016 0.177 0.732 C8 C7 #8 N1 1 3 10 0 118.692 5.957 0.041 0.137 0.223 O1 C7 #8 C8 7 3 1 0 120.504 -3.906 0.013 -0.110 0.856 C8 C7 #8 O1 1 3 7 0 120.504 -3.906 0.041 -0.062 0.154 C7 C8 #10 C9 3 1 1 0 109.283 1.766 0.041 0.017 0.092 C9 C8 #10 C7 1 1 3 0 109.283 1.766 0.028 0.027 0.211 C7 C8 #10 I1 3 1 14 0 106.585 0.181 0.041 0.006 0.300 I1 C8 #10 C7 14 1 3 0 106.585 0.181 0.077 0.018 0.500 C7 C8 #10 H13 3 1 5 0 111.726 3.341 0.041 0.054 0.157 H13 C8 #10 C7 5 1 3 0 111.726 3.341 -0.002 -0.002 0.115 C9 C8 #10 I1 1 1 14 0 111.275 1.330 0.028 0.028 0.300 I1 C8 #10 C9 14 1 1 0 111.275 1.330 0.077 0.129 0.500 C9 C8 #10 H13 1 1 5 0 109.173 -1.376 0.028 -0.022 0.227 H13 C8 #10 C9 5 1 1 0 109.173 -1.376 -0.002 0.001 0.070 I1 C8 #10 H13 14 1 5 0 108.794 -4.225 0.077 -0.287 0.350 H13 C8 #10 I1 5 1 14 0 108.794 -4.225 -0.002 0.001 0.050 C8 C9 #11 C10 1 1 1 0 113.113 3.505 0.028 0.051 0.206 C10 C9 #11 C8 1 1 1 0 113.113 3.505 0.016 0.028 0.206 C8 C9 #11 H14 1 1 5 0 111.273 0.724 0.028 0.012 0.227 H14 C9 #11 C8 5 1 1 0 111.273 0.724 0.004 0.001 0.070 C8 C9 #11 H15 1 1 5 0 109.014 -1.535 0.028 -0.025 0.227 H15 C9 #11 C8 5 1 1 0 109.014 -1.535 0.005 -0.001 0.070 C10 C9 #11 H14 1 1 5 0 109.335 -1.214 0.016 -0.011 0.227 H14 C9 #11 C10 5 1 1 0 109.335 -1.214 0.004 -0.001 0.070 C10 C9 #11 H15 1 1 5 0 107.637 -2.912 0.016 -0.026 0.227 H15 C9 #11 C10 5 1 1 0 107.637 -2.912 0.005 -0.003 0.070 H14 C9 #11 H15 5 1 5 0 106.168 -2.668 0.004 -0.003 0.115 H15 C9 #11 H14 5 1 5 0 106.168 -2.668 0.005 -0.004 0.115 C9 C10 #12 H16 1 1 5 0 109.980 -0.569 0.016 -0.005 0.227 H16 C10 #12 C9 5 1 1 0 109.980 -0.569 0.002 0.000 0.070 C9 C10 #12 H17 1 1 5 0 111.834 1.285 0.016 0.012 0.227 H17 C10 #12 C9 5 1 1 0 111.834 1.285 0.001 0.000 0.070 C9 C10 #12 H18 1 1 5 0 110.957 0.408 0.016 0.004 0.227 H18 C10 #12 C9 5 1 1 0 110.957 0.408 0.002 0.000 0.070 H16 C10 #12 H17 5 1 5 0 107.686 -1.150 0.002 -0.001 0.115 H17 C10 #12 H16 5 1 5 0 107.686 -1.150 0.001 0.000 0.115 H16 C10 #12 H18 5 1 5 0 107.874 -0.962 0.002 -0.001 0.115 H18 C10 #12 H16 5 1 5 0 107.874 -0.962 0.002 0.000 0.115 H17 C10 #12 H18 5 1 5 0 108.368 -0.468 0.001 0.000 0.115 H18 C10 #12 H17 5 1 5 0 108.368 -0.468 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3709 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 C7 #8 1 10 1 3 -0.180 0.000 -0.020 C1 N1 C7 C4 #5 1 10 3 1 0.215 0.000 -0.020 C4 N1 C7 C1 #2 1 10 3 1 -0.194 0.000 -0.020 N1 C7 O1 C8 #10 10 3 7 1 1.632 0.008 0.129 N1 C7 C8 O1 #9 10 3 1 7 -1.599 0.007 0.129 O1 C7 C8 N1 #1 7 3 1 10 1.628 0.007 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0222 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #3 C3 10 1 1 1 5 -31.395 0.664 0.200 -0.800 1.500 N1 C1 #2 C2 #3 H2 10 1 1 5 0 -153.790 0.171 0.000 0.000 0.427 N1 C1 #2 C2 #3 H3 10 1 1 5 0 85.423 0.163 0.000 0.000 0.427 N1 C1 #2 C5 #6 H7 10 1 1 5 0 -67.072 0.014 0.000 0.000 0.427 N1 C1 #2 C5 #6 H8 10 1 1 5 0 52.990 0.014 0.000 0.000 0.427 N1 C1 #2 C5 #6 H9 10 1 1 5 0 173.583 0.012 0.000 0.000 0.427 N1 C4 #5 C3 #4 C2 10 1 1 1 5 -30.096 0.732 0.200 -0.800 1.500 N1 C4 #5 C3 #4 H4 10 1 1 5 0 86.765 0.178 0.000 0.000 0.427 N1 C4 #5 C3 #4 H5 10 1 1 5 0 -152.418 0.187 0.000 0.000 0.427 N1 C4 #5 C6 #7 H10 10 1 1 5 0 -64.388 0.006 0.000 0.000 0.427 N1 C4 #5 C6 #7 H11 10 1 1 5 0 55.446 0.006 0.000 0.000 0.427 N1 C4 #5 C6 #7 H12 10 1 1 5 0 175.995 0.005 0.000 0.000 0.427 N1 C7 #8 C8 #10 C9 10 3 1 1 0 124.273 1.928 -0.927 1.112 1.388 N1 C7 #8 C8 #10 I1 10 3 1 14 0 -115.375 0.622 0.000 0.400 0.300 N1 C7 #8 C8 #10 H13 10 3 1 5 0 3.345 -0.323 -0.412 0.693 0.087 C1 N1 #1 C4 #5 C3 1 10 1 1 5 10.741 0.000 0.000 0.000 0.000 C1 N1 #1 C4 #5 C6 1 10 1 1 0 -109.569 0.278 0.000 0.000 0.300 C1 N1 #1 C4 #5 H6 1 10 1 5 0 129.292 0.734 0.000 0.000 0.779 C1 N1 #1 C7 #8 O1 1 10 3 7 0 -176.867 0.018 -0.319 6.294 -0.147 C1 N1 #1 C7 #8 C8 1 10 3 1 0 4.994 1.191 0.647 6.159 0.507 C1 C2 #3 C3 #4 C4 1 1 1 1 5 37.939 0.258 0.144 -0.547 1.126 C1 C2 #3 C3 #4 H4 1 1 1 5 0 -79.077 -0.167 0.639 -0.630 0.264 C1 C2 #3 C3 #4 H5 1 1 1 5 0 160.906 0.011 0.639 -0.630 0.264 C2 C1 #2 N1 #1 C4 1 1 10 1 5 12.937 0.000 0.000 0.000 0.000 C2 C1 #2 N1 #1 C7 1 1 10 3 0 -167.293 0.122 -1.027 0.694 0.948 C2 C1 #2 C5 #6 H7 1 1 1 5 0 177.315 0.000 0.639 -0.630 0.264 C2 C1 #2 C5 #6 H8 1 1 1 5 0 -62.623 -0.029 0.639 -0.630 0.264 C2 C1 #2 C5 #6 H9 1 1 1 5 0 57.970 0.037 0.639 -0.630 0.264 C2 C3 #4 C4 #5 C6 1 1 1 1 0 90.701 0.904 0.103 0.681 0.332 C2 C3 #4 C4 #5 H6 1 1 1 5 0 -147.732 0.017 0.639 -0.630 0.264 C3 C2 #3 C1 #2 C5 1 1 1 1 0 89.387 0.894 0.103 0.681 0.332 C3 C2 #3 C1 #2 H1 1 1 1 5 0 -148.985 0.017 0.639 -0.630 0.264 C3 C4 #5 N1 #1 C7 1 1 10 3 0 -169.052 0.091 -1.027 0.694 0.948 C3 C4 #5 C6 #7 H10 1 1 1 5 0 179.412 0.000 0.639 -0.630 0.264 C3 C4 #5 C6 #7 H11 1 1 1 5 0 -60.755 -0.004 0.639 -0.630 0.264 C3 C4 #5 C6 #7 H12 1 1 1 5 0 59.795 0.010 0.639 -0.630 0.264 C4 N1 #1 C1 #2 C5 1 10 1 1 0 -106.763 0.265 0.000 0.000 0.300 C4 N1 #1 C1 #2 H1 1 10 1 5 0 130.719 0.719 0.000 0.000 0.779 C4 N1 #1 C7 #8 O1 1 10 3 7 0 2.885 -0.449 -0.319 6.294 -0.147 C4 N1 #1 C7 #8 C8 1 10 3 1 0 -175.254 0.051 0.647 6.159 0.507 C4 C3 #4 C2 #3 H2 1 1 1 5 0 160.986 0.011 0.639 -0.630 0.264 C4 C3 #4 C2 #3 H3 1 1 1 5 0 -79.034 -0.167 0.639 -0.630 0.264 C5 C1 #2 N1 #1 C7 1 1 10 3 0 73.006 0.077 -1.027 0.694 0.948 C5 C1 #2 C2 #3 H2 1 1 1 5 0 -33.008 0.512 0.639 -0.630 0.264 C5 C1 #2 C2 #3 H3 1 1 1 5 0 -153.795 0.016 0.639 -0.630 0.264 C6 C4 #5 N1 #1 C7 1 1 10 3 0 70.639 0.006 -1.027 0.694 0.948 C6 C4 #5 C3 #4 H4 1 1 1 5 0 -152.438 0.017 0.639 -0.630 0.264 C6 C4 #5 C3 #4 H5 1 1 1 5 0 -31.621 0.539 0.639 -0.630 0.264 C7 N1 #1 C1 #2 H1 3 10 1 5 0 -49.511 -0.941 -2.099 1.363 0.021 C7 N1 #1 C4 #5 H6 3 10 1 5 0 -50.500 -0.904 -2.099 1.363 0.021 C7 C8 #10 C9 #11 C10 3 1 1 1 0 -164.907 0.012 0.066 -0.156 0.143 C7 C8 #10 C9 #11 H14 3 1 1 5 0 71.555 -0.116 -0.256 0.058 0.000 C7 C8 #10 C9 #11 H15 3 1 1 5 0 -45.204 -0.189 -0.256 0.058 0.000 O1 C7 #8 C8 #10 C9 7 3 1 1 0 -53.871 0.755 0.825 0.139 0.325 O1 C7 #8 C8 #10 I1 7 3 1 14 0 66.480 0.348 0.000 0.400 0.400 O1 C7 #8 C8 #10 H13 7 3 1 5 0 -174.799 -0.005 0.659 -1.407 0.308 C8 C9 #11 C10 #12 H16 1 1 1 5 0 176.478 0.000 0.639 -0.630 0.264 C8 C9 #11 C10 #12 H17 1 1 1 5 0 -63.924 -0.046 0.639 -0.630 0.264 C8 C9 #11 C10 #12 H18 1 1 1 5 0 57.205 0.049 0.639 -0.630 0.264 C10 C9 #11 C8 #10 I1 1 1 1 14 0 77.657 0.060 0.000 0.000 0.300 C10 C9 #11 C8 #10 H13 1 1 1 5 0 -42.437 0.320 0.639 -0.630 0.264 I1 C8 #10 C9 #11 H14 14 1 1 5 0 -45.881 0.039 0.000 0.000 0.300 I1 C8 #10 C9 #11 H15 14 1 1 5 0 -162.639 0.058 0.000 0.000 0.300 H1 C1 #2 C2 #3 H2 5 1 1 5 0 88.620 -1.094 0.284 -1.386 0.314 H1 C1 #2 C2 #3 H3 5 1 1 5 0 -32.168 0.009 0.284 -1.386 0.314 H1 C1 #2 C5 #6 H7 5 1 1 5 0 55.485 -0.714 0.284 -1.386 0.314 H1 C1 #2 C5 #6 H8 5 1 1 5 0 175.547 -0.004 0.284 -1.386 0.314 H1 C1 #2 C5 #6 H9 5 1 1 5 0 -63.860 -0.909 0.284 -1.386 0.314 H2 C2 #3 C3 #4 H4 5 1 1 5 0 43.971 -0.372 0.284 -1.386 0.314 H2 C2 #3 C3 #4 H5 5 1 1 5 0 -76.047 -1.077 0.284 -1.386 0.314 H3 C2 #3 C3 #4 H4 5 1 1 5 0 163.951 -0.048 0.284 -1.386 0.314 H3 C2 #3 C3 #4 H5 5 1 1 5 0 43.933 -0.371 0.284 -1.386 0.314 H4 C3 #4 C4 #5 H6 5 1 1 5 0 -30.871 0.049 0.284 -1.386 0.314 H5 C3 #4 C4 #5 H6 5 1 1 5 0 89.946 -1.087 0.284 -1.386 0.314 H6 C4 #5 C6 #7 H10 5 1 1 5 0 56.910 -0.751 0.284 -1.386 0.314 H6 C4 #5 C6 #7 H11 5 1 1 5 0 176.743 -0.002 0.284 -1.386 0.314 H6 C4 #5 C6 #7 H12 5 1 1 5 0 -62.707 -0.886 0.284 -1.386 0.314 H13 C8 #10 C9 #11 H14 5 1 1 5 0 -165.975 -0.037 0.284 -1.386 0.314 H13 C8 #10 C9 #11 H15 5 1 1 5 0 77.267 -1.085 0.284 -1.386 0.314 H14 C9 #11 C10 #12 H16 5 1 1 5 0 -58.924 -0.801 0.284 -1.386 0.314 H14 C9 #11 C10 #12 H17 5 1 1 5 0 60.674 -0.842 0.284 -1.386 0.314 H14 C9 #11 C10 #12 H18 5 1 1 5 0 -178.197 -0.001 0.284 -1.386 0.314 H15 C9 #11 C10 #12 H16 5 1 1 5 0 55.988 -0.727 0.284 -1.386 0.314 H15 C9 #11 C10 #12 H17 5 1 1 5 0 175.585 -0.004 0.284 -1.386 0.314 H15 C9 #11 C10 #12 H18 5 1 1 5 0 -63.285 -0.898 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -1.8568 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 4.664 15.862 47.483 -31.621 -7.931 -3.268 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #6 C3 #4 3.173 0.355 0.906 -0.551 0.000 3.938 0.068 C5 #6 C4 #5 3.413 0.051 0.395 -0.344 0.000 3.938 0.068 C6 #7 C1 #2 3.436 0.036 0.366 -0.330 0.000 3.938 0.068 C6 #7 C2 #3 3.193 0.317 0.846 -0.529 0.000 3.938 0.068 C7 #8 C2 #3 3.718 -0.054 0.151 -0.205 0.000 3.961 0.068 C7 #8 C3 #4 3.685 -0.049 0.168 -0.217 0.000 3.961 0.068 C7 #8 C5 #6 3.282 0.204 0.664 -0.460 0.000 3.961 0.068 C7 #8 C6 #7 3.130 0.495 1.119 -0.624 0.000 3.961 0.068 O1 #9 C1 #2 3.672 -0.066 0.086 -0.152 -11.446 3.747 0.067 O1 #9 C3 #4 4.213 -0.047 0.014 -0.062 0.000 3.747 0.067 O1 #9 C4 #5 2.762 1.294 2.252 -0.958 -15.152 3.747 0.067 O1 #9 C6 #7 3.123 0.174 0.609 -0.435 0.000 3.747 0.067 C8 #10 C1 #2 3.047 0.685 1.400 -0.715 6.058 3.938 0.068 C8 #10 C2 #3 4.481 -0.045 0.013 -0.058 0.000 3.938 0.068 C8 #10 C4 #5 3.871 -0.067 0.084 -0.152 4.784 3.938 0.068 C8 #10 C5 #6 3.451 0.027 0.347 -0.320 0.000 3.938 0.068 C8 #10 C6 #7 4.490 -0.045 0.012 -0.057 0.000 3.938 0.068 C9 #11 N1 #1 3.589 -0.039 0.207 -0.246 0.000 3.914 0.070 C9 #11 C1 #2 4.212 -0.059 0.028 -0.087 0.000 3.938 0.068 C9 #11 O1 #9 2.921 0.602 1.271 -0.669 0.000 3.747 0.067 C10 #12 C7 #8 3.866 -0.067 0.092 -0.159 0.000 3.961 0.068 I1 #13 N1 #1 3.986 -0.067 0.567 -0.634 7.741 4.394 0.168 I1 #13 C1 #2 4.495 -0.164 0.130 -0.294 -4.166 4.407 0.167 I1 #13 C4 #5 5.181 -0.095 0.020 -0.115 -3.620 4.407 0.167 I1 #13 C5 #6 4.182 -0.146 0.325 -0.471 0.000 4.407 0.167 I1 #13 O1 #9 3.377 1.099 2.415 -1.316 7.871 4.297 0.138 I1 #13 C10 #12 3.656 0.490 1.616 -1.126 0.000 4.407 0.167 H1 #14 C3 #4 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028 H1 #14 C4 #5 3.224 -0.005 0.110 -0.115 0.000 3.599 0.028 H1 #14 C7 #8 2.847 0.229 0.496 -0.267 0.000 3.633 0.027 H1 #14 C8 #10 2.875 0.171 0.412 -0.241 0.000 3.599 0.028 H1 #14 C9 #11 3.789 -0.026 0.014 -0.040 0.000 3.599 0.028 H1 #14 I1 #13 4.591 -0.043 0.017 -0.059 0.000 4.198 0.053 H2 #15 N1 #1 3.317 -0.022 0.073 -0.095 0.000 3.563 0.030 H2 #15 C4 #5 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028 H2 #15 C5 #6 2.639 0.582 0.999 -0.418 0.000 3.599 0.028 H2 #15 H1 #14 2.744 -0.014 0.058 -0.072 0.000 2.970 0.022 H3 #16 N1 #1 2.821 0.211 0.481 -0.271 0.000 3.563 0.030 H3 #16 C4 #5 2.778 0.294 0.594 -0.301 0.000 3.599 0.028 H3 #16 C5 #6 3.427 -0.025 0.052 -0.077 0.000 3.599 0.028 H3 #16 C6 #7 3.031 0.057 0.228 -0.171 0.000 3.599 0.028 H3 #16 H1 #14 2.352 0.152 0.347 -0.196 0.000 2.970 0.022 H4 #17 N1 #1 2.839 0.190 0.450 -0.260 0.000 3.563 0.030 H4 #17 C1 #2 2.782 0.287 0.585 -0.298 0.000 3.599 0.028 H4 #17 C5 #6 3.007 0.069 0.250 -0.181 0.000 3.599 0.028 H4 #17 C6 #7 3.427 -0.025 0.052 -0.077 0.000 3.599 0.028 H4 #17 H2 #15 2.438 0.079 0.234 -0.155 0.000 2.970 0.022 H4 #17 H3 #16 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022 H5 #18 N1 #1 3.316 -0.022 0.073 -0.095 0.000 3.563 0.030 H5 #18 C1 #2 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H5 #18 C6 #7 2.641 0.578 0.994 -0.416 0.000 3.599 0.028 H5 #18 H2 #15 2.675 -0.006 0.080 -0.085 0.000 2.970 0.022 H5 #18 H3 #16 2.437 0.080 0.235 -0.156 0.000 2.970 0.022 H6 #19 C1 #2 3.213 -0.003 0.115 -0.118 0.000 3.599 0.028 H6 #19 C2 #3 3.310 -0.017 0.080 -0.097 0.000 3.599 0.028 H6 #19 C5 #6 3.858 -0.024 0.011 -0.036 0.000 3.599 0.028 H6 #19 C7 #8 2.705 0.471 0.842 -0.371 0.000 3.633 0.027 H6 #19 O1 #9 2.625 0.214 0.521 -0.307 0.000 3.280 0.036 H6 #19 H4 #17 2.357 0.147 0.340 -0.193 0.000 2.970 0.022 H6 #19 H5 #18 2.760 -0.015 0.054 -0.070 0.000 2.970 0.022 H7 #20 N1 #1 2.828 0.202 0.468 -0.266 0.000 3.563 0.030 H7 #20 C2 #3 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H7 #20 C7 #8 3.152 0.020 0.158 -0.138 0.000 3.633 0.027 H7 #20 C8 #10 2.902 0.146 0.373 -0.227 0.000 3.599 0.028 H7 #20 I1 #13 3.292 0.441 0.957 -0.517 0.000 4.198 0.053 H7 #20 H1 #14 2.491 0.049 0.184 -0.135 0.000 2.970 0.022 H8 #21 N1 #1 2.727 0.352 0.689 -0.337 0.000 3.563 0.030 H8 #21 C2 #3 2.809 0.249 0.529 -0.280 0.000 3.599 0.028 H8 #21 C3 #4 2.951 0.105 0.309 -0.204 0.000 3.599 0.028 H8 #21 C4 #5 3.286 -0.014 0.088 -0.102 0.000 3.599 0.028 H8 #21 C7 #8 3.548 -0.027 0.037 -0.064 0.000 3.633 0.027 H8 #21 I1 #13 4.411 -0.049 0.028 -0.077 0.000 4.198 0.053 H8 #21 H1 #14 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H8 #21 H2 #15 2.884 -0.021 0.031 -0.052 0.000 2.970 0.022 H8 #21 H4 #17 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 H9 #22 N1 #1 3.432 -0.028 0.048 -0.076 0.000 3.563 0.030 H9 #22 C2 #3 2.754 0.332 0.650 -0.318 0.000 3.599 0.028 H9 #22 C3 #4 3.689 -0.027 0.020 -0.048 0.000 3.599 0.028 H9 #22 H1 #14 2.530 0.031 0.154 -0.122 0.000 2.970 0.022 H9 #22 H2 #15 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H10 #23 N1 #1 2.799 0.239 0.523 -0.284 0.000 3.563 0.030 H10 #23 C3 #4 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H10 #23 C7 #8 2.932 0.140 0.361 -0.221 0.000 3.633 0.027 H10 #23 O1 #9 2.575 0.293 0.640 -0.347 0.000 3.280 0.036 H10 #23 H6 #19 2.490 0.049 0.185 -0.136 0.000 2.970 0.022 H11 #24 N1 #1 2.736 0.336 0.665 -0.329 0.000 3.563 0.030 H11 #24 C1 #2 3.329 -0.019 0.075 -0.093 0.000 3.599 0.028 H11 #24 C2 #3 2.971 0.092 0.287 -0.195 0.000 3.599 0.028 H11 #24 C3 #4 2.801 0.260 0.545 -0.285 0.000 3.599 0.028 H11 #24 C7 #8 3.464 -0.025 0.050 -0.075 0.000 3.633 0.027 H11 #24 H3 #16 2.455 0.068 0.217 -0.149 0.000 2.970 0.022 H11 #24 H5 #18 2.854 -0.020 0.036 -0.056 0.000 2.970 0.022 H11 #24 H6 #19 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022 H12 #25 N1 #1 3.429 -0.028 0.048 -0.076 0.000 3.563 0.030 H12 #25 C2 #3 3.734 -0.027 0.017 -0.044 0.000 3.599 0.028 H12 #25 C3 #4 2.777 0.295 0.596 -0.301 0.000 3.599 0.028 H12 #25 H5 #18 2.479 0.055 0.195 -0.140 0.000 2.970 0.022 H12 #25 H6 #19 2.516 0.037 0.164 -0.127 0.000 2.970 0.022 H13 #26 N1 #1 2.610 0.623 1.068 -0.445 0.000 3.563 0.030 H13 #26 C1 #2 2.571 0.792 1.285 -0.493 0.000 3.599 0.028 H13 #26 C5 #6 2.890 0.156 0.389 -0.233 0.000 3.599 0.028 H13 #26 O1 #9 3.298 -0.036 0.034 -0.070 0.000 3.280 0.036 H13 #26 C10 #12 2.666 0.513 0.904 -0.391 0.000 3.599 0.028 H13 #26 H1 #14 2.147 0.530 0.882 -0.351 0.000 2.970 0.022 H13 #26 H7 #20 2.330 0.176 0.384 -0.208 0.000 2.970 0.022 H14 #27 C7 #8 2.856 0.217 0.479 -0.261 0.000 3.633 0.027 H14 #27 O1 #9 2.817 0.040 0.235 -0.195 0.000 3.280 0.036 H14 #27 I1 #13 3.107 0.987 1.735 -0.748 0.000 4.198 0.053 H14 #27 H13 #26 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H15 #28 N1 #1 3.462 -0.029 0.043 -0.072 0.000 3.563 0.030 H15 #28 C7 #8 2.611 0.724 1.189 -0.465 0.000 3.633 0.027 H15 #28 O1 #9 2.984 -0.016 0.118 -0.134 0.000 3.280 0.036 H15 #28 I1 #13 4.043 -0.050 0.086 -0.136 0.000 4.198 0.053 H15 #28 H13 #26 2.596 0.010 0.114 -0.104 0.000 2.970 0.022 H16 #29 C8 #10 3.495 -0.027 0.041 -0.068 0.000 3.599 0.028 H16 #29 I1 #13 4.591 -0.043 0.017 -0.059 0.000 4.198 0.053 H16 #29 H14 #27 2.478 0.055 0.195 -0.140 0.000 2.970 0.022 H16 #29 H15 #28 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 H17 #30 C8 #10 2.861 0.186 0.435 -0.249 0.000 3.599 0.028 H17 #30 I1 #13 3.250 0.535 1.095 -0.561 0.000 4.198 0.053 H17 #30 H13 #26 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022 H17 #30 H14 #27 2.517 0.037 0.164 -0.127 0.000 2.970 0.022 H17 #30 H15 #28 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H18 #31 C8 #10 2.796 0.267 0.555 -0.288 0.000 3.599 0.028 H18 #31 I1 #13 4.123 -0.053 0.067 -0.120 0.000 4.198 0.053 H18 #31 H13 #26 2.466 0.062 0.207 -0.145 0.000 2.970 0.022 H18 #31 H14 #27 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H18 #31 H15 #28 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,5-DINITRO-3-NITROSO-1,3,5-TRIAZACYCLOHEPTANE 981051419 New Structure Name/Conformational Index: KOFKIZ RING 1 HAS 1 SUBRINGS ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR N1 #5 NR N2 #6 NR N3 #7 NR N4 #8 NO2 O1 #9 O2N O2 #10 O2N N5 #11 N=O O3 #12 O=N N6 #13 NO2 O4 #14 O2N O5 #15 O2N H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 N1 #5 8 N2 #6 8 N3 #7 8 N4 #8 45 O1 #9 32 O2 #10 32 N5 #11 46 O3 #12 7 N6 #13 45 O4 #14 32 O5 #15 32 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 N4 #8 0.000 O1 #9 0.000 O2 #10 0.000 N5 #11 0.000 O3 #12 0.000 N6 #13 0.000 O4 #14 0.000 O5 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.540 C2 #2 0.540 C3 #3 0.270 C4 #4 0.270 N1 #5 -0.533 N2 #6 -0.364 N3 #7 -0.533 N4 #8 1.033 O1 #9 -0.520 O2 #10 -0.520 N5 #11 -0.014 O3 #12 -0.162 N6 #13 1.033 O4 #14 -0.520 O5 #15 -0.520 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -99.88828 Bond Stretching 1.45921 Angle Bending 13.10148 Out-of-Plane Bending 0.05141 Stretch-Bend 1.23013 Bond Torsion Rotatable Bonds 7.50689 Ring Bonds -0.66537 Total Torsion 6.84152 Nonbonded vdW Repulsion 72.70882 vdW Attraction -36.17912 Net vdW 36.52970 Electrostatic -159.10173 RMS gradient = 3.23E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #5 1 8 0 1.461 1.451 0.010 0.035 5.084 C1 #1 N2 #6 1 8 0 1.484 1.451 0.033 0.373 5.084 C1 #1 H1 #16 1 5 0 1.101 1.093 0.008 0.021 4.766 C1 #1 H2 #17 1 5 0 1.100 1.093 0.007 0.015 4.766 C2 #2 N2 #6 1 8 0 1.478 1.451 0.027 0.259 5.084 C2 #2 N3 #7 1 8 0 1.463 1.451 0.012 0.048 5.084 C2 #2 H3 #18 1 5 0 1.101 1.093 0.008 0.023 4.766 C2 #2 H4 #19 1 5 0 1.100 1.093 0.007 0.018 4.766 C3 #3 C4 #4 1 1 0 1.540 1.508 0.032 0.298 4.258 C3 #3 N3 #7 1 8 0 1.464 1.451 0.013 0.063 5.084 C3 #3 H5 #20 1 5 0 1.098 1.093 0.005 0.010 4.766 C3 #3 H6 #21 1 5 0 1.098 1.093 0.005 0.010 4.766 C4 #4 N1 #5 1 8 0 1.457 1.451 0.006 0.011 5.084 C4 #4 H7 #22 1 5 0 1.098 1.093 0.005 0.008 4.766 C4 #4 H8 #23 1 5 0 1.099 1.093 0.006 0.010 4.766 N1 #5 N4 #8 8 45 0 1.369 1.358 0.011 0.036 4.267 N2 #6 N5 #11 8 46 0 1.318 1.301 0.017 0.106 5.519 N3 #7 N6 #13 8 45 0 1.378 1.358 0.020 0.112 4.267 N4 #8 O1 #9 45 32 0 1.232 1.233 -0.001 0.001 9.420 N4 #8 O2 #10 45 32 0 1.232 1.233 -0.001 0.000 9.420 N5 #11 O3 #12 46 7 0 1.235 1.235 0.000 0.000 9.329 N6 #13 O4 #14 45 32 0 1.233 1.233 0.000 0.000 9.420 N6 #13 O5 #15 45 32 0 1.232 1.233 -0.001 0.001 9.420 TOTAL BOND STRAIN ENERGY = 1.4592 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 N2 8 1 8 0 115.374 110.856 4.518 0.521 1.203 N1 C1 #1 H1 8 1 5 0 111.919 110.297 1.622 0.037 0.653 N1 C1 #1 H2 8 1 5 0 105.572 110.297 -4.725 0.330 0.653 N2 C1 #1 H1 8 1 5 0 107.985 110.297 -2.312 0.078 0.653 N2 C1 #1 H2 8 1 5 0 109.727 110.297 -0.570 0.005 0.653 H1 C1 #1 H2 5 1 5 0 105.829 108.836 -3.007 0.104 0.516 N2 C2 #2 N3 8 1 8 0 112.871 110.856 2.015 0.106 1.203 N2 C2 #2 H3 8 1 5 0 111.397 110.297 1.100 0.017 0.653 N2 C2 #2 H4 8 1 5 0 111.091 110.297 0.794 0.009 0.653 N3 C2 #2 H3 8 1 5 0 109.190 110.297 -1.107 0.018 0.653 N3 C2 #2 H4 8 1 5 0 109.271 110.297 -1.026 0.015 0.653 H3 C2 #2 H4 5 1 5 0 102.509 108.836 -6.327 0.473 0.516 C4 C3 #3 N3 1 1 8 0 114.095 108.290 5.805 0.551 0.777 C4 C3 #3 H5 1 1 5 0 110.108 110.549 -0.441 0.003 0.636 C4 C3 #3 H6 1 1 5 0 109.145 110.549 -1.404 0.028 0.636 N3 C3 #3 H5 8 1 5 0 108.857 110.297 -1.440 0.030 0.653 N3 C3 #3 H6 8 1 5 0 110.557 110.297 0.260 0.001 0.653 H5 C3 #3 H6 5 1 5 0 103.558 108.836 -5.278 0.327 0.516 C3 C4 #4 N1 1 1 8 0 113.224 108.290 4.934 0.400 0.777 C3 C4 #4 H7 1 1 5 0 111.061 110.549 0.512 0.004 0.636 C3 C4 #4 H8 1 1 5 0 108.655 110.549 -1.894 0.051 0.636 N1 C4 #4 H7 8 1 5 0 109.488 110.297 -0.809 0.009 0.653 N1 C4 #4 H8 8 1 5 0 110.980 110.297 0.683 0.007 0.653 H7 C4 #4 H8 5 1 5 0 102.956 108.836 -5.880 0.407 0.516 C1 N1 #5 C4 1 8 1 0 119.025 107.018 12.007 3.156 1.090 C1 N1 #5 N4 1 8 45 0 115.773 110.149 5.624 0.843 1.266 C4 N1 #5 N4 1 8 45 0 118.772 110.149 8.623 1.940 1.266 C1 N2 #6 C2 1 8 1 0 110.759 107.018 3.741 0.326 1.090 C1 N2 #6 N5 1 8 46 0 113.022 111.092 1.930 0.102 1.265 C2 N2 #6 N5 1 8 46 0 111.546 111.092 0.454 0.006 1.265 C2 N3 #7 C3 1 8 1 0 113.641 107.018 6.623 1.000 1.090 C2 N3 #7 N6 1 8 45 0 115.098 110.149 4.949 0.656 1.266 C3 N3 #7 N6 1 8 45 0 117.025 110.149 6.876 1.249 1.266 N1 N4 #8 O1 8 45 32 0 116.910 115.695 1.215 0.049 1.515 N1 N4 #8 O2 8 45 32 0 116.444 115.695 0.749 0.019 1.515 O1 N4 #8 O2 32 45 32 0 126.643 128.036 -1.393 0.063 1.467 N2 N5 #11 O3 8 46 7 0 110.696 109.817 0.879 0.029 1.724 N3 N6 #13 O4 8 45 32 0 116.859 115.695 1.164 0.045 1.515 N3 N6 #13 O5 8 45 32 0 116.506 115.695 0.811 0.022 1.515 O4 N6 #13 O5 32 45 32 0 126.586 128.036 -1.450 0.068 1.467 TOTAL ANGLE STRAIN ENERGY = 13.1015 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 N2 8 1 8 0 115.374 4.518 0.010 0.033 0.300 N2 C1 #1 N1 8 1 8 0 115.374 4.518 0.033 0.112 0.300 N1 C1 #1 H1 8 1 5 0 111.919 1.622 0.010 0.014 0.358 H1 C1 #1 N1 5 1 8 0 111.919 1.622 0.008 0.001 0.027 N1 C1 #1 H2 8 1 5 0 105.572 -4.725 0.010 -0.042 0.358 H2 C1 #1 N1 5 1 8 0 105.572 -4.725 0.007 -0.002 0.027 N2 C1 #1 H1 8 1 5 0 107.985 -2.312 0.033 -0.069 0.358 H1 C1 #1 N2 5 1 8 0 107.985 -2.312 0.008 -0.001 0.027 N2 C1 #1 H2 8 1 5 0 109.727 -0.570 0.033 -0.017 0.358 H2 C1 #1 N2 5 1 8 0 109.727 -0.570 0.007 0.000 0.027 H1 C1 #1 H2 5 1 5 0 105.829 -3.007 0.008 -0.007 0.115 H2 C1 #1 H1 5 1 5 0 105.829 -3.007 0.007 -0.006 0.115 N2 C2 #2 N3 8 1 8 0 112.871 2.015 0.027 0.042 0.300 N3 C2 #2 N2 8 1 8 0 112.871 2.015 0.012 0.018 0.300 N2 C2 #2 H3 8 1 5 0 111.397 1.100 0.027 0.027 0.358 H3 C2 #2 N2 5 1 8 0 111.397 1.100 0.008 0.001 0.027 N2 C2 #2 H4 8 1 5 0 111.091 0.794 0.027 0.020 0.358 H4 C2 #2 N2 5 1 8 0 111.091 0.794 0.007 0.000 0.027 N3 C2 #2 H3 8 1 5 0 109.190 -1.107 0.012 -0.012 0.358 H3 C2 #2 N3 5 1 8 0 109.190 -1.107 0.008 -0.001 0.027 N3 C2 #2 H4 8 1 5 0 109.271 -1.026 0.012 -0.011 0.358 H4 C2 #2 N3 5 1 8 0 109.271 -1.026 0.007 -0.001 0.027 H3 C2 #2 H4 5 1 5 0 102.509 -6.327 0.008 -0.015 0.115 H4 C2 #2 H3 5 1 5 0 102.509 -6.327 0.007 -0.013 0.115 C4 C3 #3 N3 1 1 8 0 114.095 5.805 0.032 0.064 0.136 N3 C3 #3 C4 8 1 1 0 114.095 5.805 0.013 0.055 0.282 C4 C3 #3 H5 1 1 5 0 110.108 -0.441 0.032 -0.008 0.227 H5 C3 #3 C4 5 1 1 0 110.108 -0.441 0.005 0.000 0.070 C4 C3 #3 H6 1 1 5 0 109.145 -1.404 0.032 -0.026 0.227 H6 C3 #3 C4 5 1 1 0 109.145 -1.404 0.005 -0.001 0.070 N3 C3 #3 H5 8 1 5 0 108.857 -1.440 0.013 -0.017 0.358 H5 C3 #3 N3 5 1 8 0 108.857 -1.440 0.005 -0.001 0.027 N3 C3 #3 H6 8 1 5 0 110.557 0.260 0.013 0.003 0.358 H6 C3 #3 N3 5 1 8 0 110.557 0.260 0.005 0.000 0.027 H5 C3 #3 H6 5 1 5 0 103.558 -5.278 0.005 -0.008 0.115 H6 C3 #3 H5 5 1 5 0 103.558 -5.278 0.005 -0.008 0.115 C3 C4 #4 N1 1 1 8 0 113.224 4.934 0.032 0.054 0.136 N1 C4 #4 C3 8 1 1 0 113.224 4.934 0.006 0.020 0.282 C3 C4 #4 H7 1 1 5 0 111.061 0.512 0.032 0.009 0.227 H7 C4 #4 C3 5 1 1 0 111.061 0.512 0.005 0.000 0.070 C3 C4 #4 H8 1 1 5 0 108.655 -1.894 0.032 -0.035 0.227 H8 C4 #4 C3 5 1 1 0 108.655 -1.894 0.006 -0.002 0.070 N1 C4 #4 H7 8 1 5 0 109.488 -0.809 0.006 -0.004 0.358 H7 C4 #4 N1 5 1 8 0 109.488 -0.809 0.005 0.000 0.027 N1 C4 #4 H8 8 1 5 0 110.980 0.683 0.006 0.003 0.358 H8 C4 #4 N1 5 1 8 0 110.980 0.683 0.006 0.000 0.027 H7 C4 #4 H8 5 1 5 0 102.956 -5.880 0.005 -0.008 0.115 H8 C4 #4 H7 5 1 5 0 102.956 -5.880 0.006 -0.009 0.115 C1 N1 #5 C4 1 8 1 0 119.025 12.007 0.010 0.092 0.312 C4 N1 #5 C1 1 8 1 0 119.025 12.007 0.006 0.053 0.312 C1 N1 #5 N4 1 8 45 0 115.773 5.624 0.010 0.042 0.300 N4 N1 #5 C1 45 8 1 0 115.773 5.624 0.011 0.046 0.300 C4 N1 #5 N4 1 8 45 0 118.772 8.623 0.006 0.036 0.300 N4 N1 #5 C4 45 8 1 0 118.772 8.623 0.011 0.071 0.300 C1 N2 #6 C2 1 8 1 0 110.759 3.741 0.033 0.097 0.312 C2 N2 #6 C1 1 8 1 0 110.759 3.741 0.027 0.080 0.312 C1 N2 #6 N5 1 8 46 0 113.022 1.930 0.033 0.048 0.300 N5 N2 #6 C1 46 8 1 0 113.022 1.930 0.017 0.024 0.300 C2 N2 #6 N5 1 8 46 0 111.546 0.454 0.027 0.009 0.300 N5 N2 #6 C2 46 8 1 0 111.546 0.454 0.017 0.006 0.300 C2 N3 #7 C3 1 8 1 0 113.641 6.623 0.012 0.060 0.312 C3 N3 #7 C2 1 8 1 0 113.641 6.623 0.013 0.069 0.312 C2 N3 #7 N6 1 8 45 0 115.098 4.949 0.012 0.043 0.300 N6 N3 #7 C2 45 8 1 0 115.098 4.949 0.020 0.073 0.300 C3 N3 #7 N6 1 8 45 0 117.025 6.876 0.013 0.069 0.300 N6 N3 #7 C3 45 8 1 0 117.025 6.876 0.020 0.101 0.300 N1 N4 #8 O1 8 45 32 0 116.910 1.215 0.011 0.010 0.300 O1 N4 #8 N1 32 45 8 0 116.910 1.215 -0.001 -0.001 0.300 N1 N4 #8 O2 8 45 32 0 116.444 0.749 0.011 0.006 0.300 O2 N4 #8 N1 32 45 8 0 116.444 0.749 -0.001 0.000 0.300 O1 N4 #8 O2 32 45 32 0 126.643 -1.393 -0.001 0.001 0.300 O2 N4 #8 O1 32 45 32 0 126.643 -1.393 -0.001 0.001 0.300 N2 N5 #11 O3 8 46 7 0 110.696 0.879 0.017 0.011 0.300 O3 N5 #11 N2 7 46 8 0 110.696 0.879 0.000 0.000 0.300 N3 N6 #13 O4 8 45 32 0 116.859 1.164 0.020 0.017 0.300 O4 N6 #13 N3 32 45 8 0 116.859 1.164 0.000 0.000 0.300 N3 N6 #13 O5 8 45 32 0 116.506 0.811 0.020 0.012 0.300 O5 N6 #13 N3 32 45 8 0 116.506 0.811 -0.001 -0.001 0.300 O4 N6 #13 O5 32 45 32 0 126.586 -1.450 0.000 0.000 0.300 O5 N6 #13 O4 32 45 32 0 126.586 -1.450 -0.001 0.001 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2301 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 N4 #8 1 8 1 45 25.408 0.000 0.000 C1 N1 N4 C4 #4 1 8 45 1 -24.621 0.000 0.000 C4 N1 N4 C1 #1 1 8 45 1 25.342 0.000 0.000 C1 N2 C2 N5 #11 1 8 1 46 -48.122 0.000 0.000 C1 N2 N5 C2 #2 1 8 46 1 49.155 0.000 0.000 C2 N2 N5 C1 #1 1 8 46 1 -48.464 0.000 0.000 C2 N3 C3 N6 #13 1 8 1 45 36.595 0.000 0.000 C2 N3 N6 C3 #3 1 8 45 1 -37.089 0.000 0.000 C3 N3 N6 C2 #2 1 8 45 1 37.811 0.000 0.000 N1 N4 O1 O2 #10 8 45 32 32 0.557 0.001 0.150 N1 N4 O2 O1 #9 8 45 32 32 -0.555 0.001 0.150 O1 N4 O2 N1 #5 32 45 32 8 0.620 0.001 0.150 N3 N6 O4 O5 #15 8 45 32 32 -2.129 0.015 0.150 N3 N6 O5 O4 #14 8 45 32 32 2.122 0.015 0.150 O4 N6 O5 N3 #7 32 45 32 8 -2.365 0.018 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0514 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #5 C4 #4 C3 1 8 1 1 0 -66.212 0.357 -0.439 0.786 0.272 C1 N1 #5 C4 #4 H7 1 8 1 5 0 58.306 0.022 0.393 -0.385 0.562 C1 N1 #5 C4 #4 H8 1 8 1 5 0 171.286 0.022 0.393 -0.385 0.562 C1 N1 #5 N4 #8 O1 1 8 45 32 0 153.502 0.717 0.000 3.600 0.000 C1 N1 #5 N4 #8 O2 1 8 45 32 0 -25.875 0.686 0.000 3.600 0.000 C1 N2 #6 C2 #2 N3 1 8 1 8 0 -91.109 -0.035 0.000 -0.300 0.500 C1 N2 #6 C2 #2 H3 1 8 1 5 0 145.630 0.256 0.393 -0.385 0.562 C1 N2 #6 C2 #2 H4 1 8 1 5 0 32.024 0.506 0.393 -0.385 0.562 C1 N2 #6 N5 #11 O3 1 8 46 7 0 72.878 3.288 0.000 3.600 0.000 C2 N2 #6 C1 #1 N1 1 8 1 8 0 72.547 -0.221 0.000 -0.300 0.500 C2 N2 #6 C1 #1 H1 1 8 1 5 0 -53.493 0.081 0.393 -0.385 0.562 C2 N2 #6 C1 #1 H2 1 8 1 5 0 -168.395 0.039 0.393 -0.385 0.562 C2 N2 #6 N5 #11 O3 1 8 46 7 0 -161.543 0.361 0.000 3.600 0.000 C2 N3 #7 C3 #3 C4 1 8 1 1 0 -62.220 0.294 -0.439 0.786 0.272 C2 N3 #7 C3 #3 H5 1 8 1 5 0 61.195 -0.004 0.393 -0.385 0.562 C2 N3 #7 C3 #3 H6 1 8 1 5 0 174.315 0.010 0.393 -0.385 0.562 C2 N3 #7 N6 #13 O4 1 8 45 32 0 146.837 1.077 0.000 3.600 0.000 C2 N3 #7 N6 #13 O5 1 8 45 32 0 -35.542 1.216 0.000 3.600 0.000 C3 C4 #4 N1 #5 N4 1 1 8 45 0 84.481 -0.118 0.000 -0.300 0.500 C3 N3 #7 C2 #2 N2 1 8 1 8 0 66.563 -0.238 0.000 -0.300 0.500 C3 N3 #7 C2 #2 H3 1 8 1 5 0 -168.960 0.035 0.393 -0.385 0.562 C3 N3 #7 C2 #2 H4 1 8 1 5 0 -57.576 0.030 0.393 -0.385 0.562 C3 N3 #7 N6 #13 O4 1 8 45 32 0 9.445 0.097 0.000 3.600 0.000 C3 N3 #7 N6 #13 O5 1 8 45 32 0 -172.934 0.054 0.000 3.600 0.000 C4 C3 #3 N3 #7 N6 1 1 8 45 0 75.773 -0.201 0.000 -0.300 0.500 C4 N1 #5 C1 #1 N2 1 8 1 8 0 -1.734 0.499 0.000 -0.300 0.500 C4 N1 #5 C1 #1 H1 1 8 1 5 0 122.267 0.376 0.393 -0.385 0.562 C4 N1 #5 C1 #1 H2 1 8 1 5 0 -123.065 0.377 0.393 -0.385 0.562 C4 N1 #5 N4 #8 O1 1 8 45 32 0 1.881 0.004 0.000 3.600 0.000 C4 N1 #5 N4 #8 O2 1 8 45 32 0 -177.496 0.007 0.000 3.600 0.000 N1 C1 #1 N2 #6 N5 8 1 8 46 0 -161.452 0.079 0.000 -0.300 0.500 N1 C4 #4 C3 #3 N3 8 1 1 8 0 82.412 1.417 1.055 0.834 0.000 N1 C4 #4 C3 #3 H5 8 1 1 5 0 -40.325 -1.091 -0.744 -1.235 0.337 N1 C4 #4 C3 #3 H6 8 1 1 5 0 -153.364 -0.149 -0.744 -1.235 0.337 N2 C1 #1 N1 #5 N4 8 1 8 45 0 -153.279 0.147 0.000 -0.300 0.500 N2 C2 #2 N3 #7 N6 8 1 8 45 0 -72.266 -0.222 0.000 -0.300 0.500 N3 C2 #2 N2 #6 N5 8 1 8 46 0 142.069 0.237 0.000 -0.300 0.500 N3 C3 #3 C4 #4 H7 8 1 1 5 0 -41.248 -1.114 -0.744 -1.235 0.337 N3 C3 #3 C4 #4 H8 8 1 1 5 0 -153.803 -0.144 -0.744 -1.235 0.337 N4 N1 #5 C1 #1 H1 45 8 1 5 0 -29.278 0.188 0.000 -0.300 0.500 N4 N1 #5 C1 #1 H2 45 8 1 5 0 85.390 -0.108 0.000 -0.300 0.500 N4 N1 #5 C4 #4 H7 45 8 1 5 0 -151.001 0.166 0.000 -0.300 0.500 N4 N1 #5 C4 #4 H8 45 8 1 5 0 -38.021 0.034 0.000 -0.300 0.500 N5 N2 #6 C1 #1 H1 46 8 1 5 0 72.509 -0.221 0.000 -0.300 0.500 N5 N2 #6 C1 #1 H2 46 8 1 5 0 -42.393 -0.037 0.000 -0.300 0.500 N5 N2 #6 C2 #2 H3 46 8 1 5 0 18.809 0.357 0.000 -0.300 0.500 N5 N2 #6 C2 #2 H4 46 8 1 5 0 -94.797 0.014 0.000 -0.300 0.500 N6 N3 #7 C2 #2 H3 45 8 1 5 0 52.210 -0.167 0.000 -0.300 0.500 N6 N3 #7 C2 #2 H4 45 8 1 5 0 163.595 0.063 0.000 -0.300 0.500 N6 N3 #7 C3 #3 H5 45 8 1 5 0 -160.812 0.084 0.000 -0.300 0.500 N6 N3 #7 C3 #3 H6 45 8 1 5 0 -47.692 -0.114 0.000 -0.300 0.500 H5 C3 #3 C4 #4 H7 5 1 1 5 0 -163.984 -0.048 0.284 -1.386 0.314 H5 C3 #3 C4 #4 H8 5 1 1 5 0 83.461 -1.106 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H7 5 1 1 5 0 82.977 -1.105 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H8 5 1 1 5 0 -29.579 0.088 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 6.8415 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -115.065 36.530 72.709 -36.179 -159.102 7.507 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #3 C1 #1 3.141 0.424 1.013 -0.588 11.380 3.938 0.068 C4 #4 C2 #2 3.033 0.734 1.471 -0.737 11.780 3.938 0.068 N1 #5 C2 #2 3.082 0.709 1.447 -0.738 -22.890 3.984 0.070 N2 #6 C3 #3 3.015 0.966 1.816 -0.850 -7.987 3.984 0.070 N2 #6 C4 #4 2.805 2.323 3.670 -1.348 -8.575 3.984 0.070 N3 #7 C1 #1 3.230 0.327 0.872 -0.545 -21.854 3.984 0.070 N3 #7 N1 #5 3.235 0.402 1.002 -0.600 21.540 4.028 0.072 N4 #8 C2 #2 4.076 -0.068 0.052 -0.120 44.896 3.984 0.070 N4 #8 C3 #3 3.245 0.299 0.829 -0.529 21.081 3.984 0.070 N4 #8 N2 #6 3.677 -0.035 0.226 -0.262 -25.130 4.028 0.072 N4 #8 N3 #7 4.225 -0.067 0.039 -0.106 -42.770 4.028 0.072 O1 #9 C1 #1 3.477 -0.038 0.207 -0.244 -19.831 3.795 0.069 O1 #9 C3 #3 3.246 0.088 0.470 -0.382 -14.147 3.795 0.069 O1 #9 C4 #4 2.634 2.674 4.132 -1.458 -13.028 3.795 0.069 O2 #10 C1 #1 2.618 2.853 4.369 -1.516 -26.214 3.795 0.069 O2 #10 C3 #3 4.302 -0.047 0.013 -0.061 -10.713 3.795 0.069 O2 #10 C4 #4 3.538 -0.051 0.167 -0.218 -9.745 3.795 0.069 O2 #10 N2 #6 4.073 -0.063 0.034 -0.097 15.246 3.850 0.070 N5 #11 C3 #3 4.296 -0.062 0.032 -0.094 -0.293 4.053 0.069 N5 #11 C4 #4 4.085 -0.069 0.062 -0.131 -0.308 4.053 0.069 N5 #11 N1 #5 3.625 0.007 0.325 -0.317 0.513 4.093 0.072 N5 #11 N3 #7 3.511 0.083 0.473 -0.390 0.529 4.093 0.072 N5 #11 N4 #8 4.725 -0.045 0.011 -0.056 -1.020 4.093 0.072 O3 #12 C1 #1 2.779 1.197 2.118 -0.921 -7.692 3.747 0.067 O3 #12 C2 #2 3.394 -0.025 0.229 -0.254 -6.319 3.747 0.067 O3 #12 N1 #5 3.953 -0.063 0.041 -0.105 7.154 3.805 0.067 O3 #12 N3 #7 4.386 -0.042 0.010 -0.053 6.456 3.805 0.067 N6 #13 C1 #1 4.109 -0.067 0.047 -0.114 44.543 3.984 0.070 N6 #13 C4 #4 3.167 0.464 1.083 -0.620 21.595 3.984 0.070 N6 #13 N1 #5 4.126 -0.070 0.053 -0.123 -43.786 4.028 0.072 N6 #13 N2 #6 3.041 1.030 1.922 -0.891 -30.296 4.028 0.072 N6 #13 N5 #11 3.871 -0.061 0.145 -0.207 -1.242 4.093 0.072 O4 #14 C2 #2 3.454 -0.031 0.224 -0.255 -19.957 3.795 0.069 O4 #14 C3 #3 2.615 2.880 4.405 -1.525 -13.119 3.795 0.069 O4 #14 C4 #4 3.147 0.203 0.669 -0.466 -14.583 3.795 0.069 O4 #14 N1 #5 4.402 -0.046 0.012 -0.058 20.675 3.850 0.070 O4 #14 N2 #6 3.874 -0.070 0.065 -0.134 16.018 3.850 0.070 O5 #15 C2 #2 2.662 2.390 3.754 -1.364 -25.791 3.795 0.069 O5 #15 C3 #3 3.535 -0.051 0.169 -0.220 -9.755 3.795 0.069 O5 #15 C4 #4 4.221 -0.051 0.017 -0.069 -10.915 3.795 0.069 O5 #15 N2 #6 3.295 0.088 0.474 -0.386 18.792 3.850 0.070 O5 #15 N5 #11 3.720 -0.058 0.135 -0.193 0.650 3.930 0.068 H1 #16 C2 #2 2.607 0.673 1.125 -0.451 0.000 3.599 0.028 H1 #16 C3 #3 3.567 -0.028 0.031 -0.060 0.000 3.599 0.028 H1 #16 C4 #4 3.271 -0.012 0.093 -0.105 0.000 3.599 0.028 H1 #16 N3 #7 3.614 -0.028 0.033 -0.061 0.000 3.667 0.028 H1 #16 N4 #8 2.540 1.097 1.690 -0.593 0.000 3.667 0.028 H1 #16 O1 #9 3.619 -0.029 0.014 -0.043 0.000 3.368 0.034 H1 #16 O2 #10 2.419 0.914 1.499 -0.585 0.000 3.368 0.034 H1 #16 N5 #11 2.697 0.705 1.151 -0.447 0.000 3.763 0.026 H1 #16 O3 #12 3.362 -0.035 0.026 -0.062 0.000 3.280 0.036 H2 #17 C2 #2 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028 H2 #17 C4 #4 3.206 -0.001 0.118 -0.119 0.000 3.599 0.028 H2 #17 N4 #8 2.821 0.304 0.608 -0.303 0.000 3.667 0.028 H2 #17 O2 #10 2.739 0.151 0.415 -0.264 0.000 3.368 0.034 H2 #17 N5 #11 2.511 1.497 2.201 -0.703 0.000 3.763 0.026 H2 #17 O3 #12 2.469 0.537 0.992 -0.455 0.000 3.280 0.036 H3 #18 C1 #1 3.334 -0.019 0.073 -0.092 0.000 3.599 0.028 H3 #18 C3 #3 3.382 -0.023 0.062 -0.084 0.000 3.599 0.028 H3 #18 N5 #11 2.401 2.278 3.213 -0.935 0.000 3.763 0.026 H3 #18 O3 #12 3.554 -0.030 0.013 -0.043 0.000 3.280 0.036 H3 #18 N6 #13 2.617 0.790 1.280 -0.490 0.000 3.667 0.028 H3 #18 O5 #15 2.366 1.173 1.848 -0.675 0.000 3.368 0.034 H4 #19 C1 #1 2.515 1.011 1.579 -0.568 0.000 3.599 0.028 H4 #19 C3 #3 2.684 0.470 0.844 -0.375 0.000 3.599 0.028 H4 #19 C4 #4 3.376 -0.022 0.063 -0.085 0.000 3.599 0.028 H4 #19 N1 #5 3.142 0.034 0.185 -0.152 0.000 3.667 0.028 H4 #19 N4 #8 3.801 -0.026 0.017 -0.044 0.000 3.667 0.028 H4 #19 N5 #11 2.886 0.298 0.588 -0.290 0.000 3.763 0.026 H4 #19 N6 #13 3.306 -0.008 0.101 -0.109 0.000 3.667 0.028 H4 #19 O5 #15 3.636 -0.029 0.013 -0.042 0.000 3.368 0.034 H4 #19 H1 #16 2.227 0.336 0.615 -0.278 0.000 2.970 0.022 H5 #20 C1 #1 3.261 -0.011 0.096 -0.107 0.000 3.599 0.028 H5 #20 C2 #2 2.706 0.423 0.779 -0.356 0.000 3.599 0.028 H5 #20 N1 #5 2.638 0.721 1.186 -0.466 0.000 3.667 0.028 H5 #20 N2 #6 3.428 -0.021 0.065 -0.086 0.000 3.667 0.028 H5 #20 N4 #8 2.954 0.146 0.372 -0.226 0.000 3.667 0.028 H5 #20 O1 #9 2.844 0.065 0.272 -0.207 0.000 3.368 0.034 H5 #20 N6 #13 3.313 -0.009 0.099 -0.108 0.000 3.667 0.028 H5 #20 O4 #14 3.640 -0.029 0.013 -0.041 0.000 3.368 0.034 H5 #20 H4 #19 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H6 #21 C2 #2 3.396 -0.024 0.058 -0.082 0.000 3.599 0.028 H6 #21 N1 #5 3.388 -0.018 0.075 -0.093 0.000 3.667 0.028 H6 #21 O1 #9 3.692 -0.027 0.010 -0.038 0.000 3.368 0.034 H6 #21 N6 #13 2.645 0.701 1.159 -0.459 0.000 3.667 0.028 H6 #21 O4 #14 2.401 0.994 1.608 -0.614 0.000 3.368 0.034 H7 #22 C1 #1 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H7 #22 C2 #2 3.186 0.003 0.127 -0.124 0.000 3.599 0.028 H7 #22 N2 #6 2.693 0.564 0.973 -0.409 0.000 3.667 0.028 H7 #22 N3 #7 2.682 0.594 1.014 -0.420 0.000 3.667 0.028 H7 #22 N4 #8 3.293 -0.006 0.106 -0.112 0.000 3.667 0.028 H7 #22 O1 #9 3.628 -0.029 0.013 -0.042 0.000 3.368 0.034 H7 #22 N5 #11 3.833 -0.026 0.020 -0.046 0.000 3.763 0.026 H7 #22 N6 #13 2.858 0.251 0.531 -0.279 0.000 3.667 0.028 H7 #22 O4 #14 2.715 0.179 0.458 -0.279 0.000 3.368 0.034 H7 #22 H5 #20 3.081 -0.020 0.013 -0.034 0.000 2.970 0.022 H7 #22 H6 #21 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022 H8 #23 C1 #1 3.438 -0.026 0.050 -0.076 0.000 3.599 0.028 H8 #23 N2 #6 3.888 -0.025 0.013 -0.038 0.000 3.667 0.028 H8 #23 N3 #7 3.401 -0.019 0.072 -0.091 0.000 3.667 0.028 H8 #23 N4 #8 2.617 0.793 1.284 -0.491 0.000 3.667 0.028 H8 #23 O1 #9 2.374 1.131 1.792 -0.660 0.000 3.368 0.034 H8 #23 N6 #13 3.927 -0.024 0.011 -0.035 0.000 3.667 0.028 H8 #23 O4 #14 3.601 -0.030 0.014 -0.044 0.000 3.368 0.034 H8 #23 H5 #20 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022 H8 #23 H6 #21 2.313 0.197 0.415 -0.218 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ETHYL 5-PHENYL-2-OXAZOLECARBAMATE (TESTED FOR ALDOSE REDUCT 981051419 New Structure Name/Conformational Index: KOFMEX RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR C1 #2 C5A N1 #3 N5B C2 #4 C5B C3 #5 C5A N2 #6 NC=O C4 #7 C=ON O2 #8 O=CN O3 #9 OC=O C5 #10 CR C6 #11 CR C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 CB C11 #16 CB C12 #17 CB H1 #18 HC H2 #19 HNCO H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 C1 #2 63 N1 #3 66 C2 #4 64 C3 #5 63 N2 #6 10 C4 #7 3 O2 #8 7 O3 #9 6 C5 #10 1 C6 #11 1 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 37 C11 #16 37 C12 #17 37 H1 #18 5 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N2 #6 0.000 C4 #7 0.000 O2 #8 0.000 O3 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.280 C1 #2 0.542 N1 #3 -0.565 C2 #4 0.077 C3 #5 0.087 N2 #6 -0.494 C4 #7 0.780 O2 #8 -0.570 O3 #9 -0.430 C5 #10 0.280 C6 #11 0.000 C7 #12 0.053 C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 C11 #16 -0.150 C12 #17 -0.150 H1 #18 0.150 H2 #19 0.370 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.150 H9 #26 0.150 H10 #27 0.150 H11 #28 0.150 H12 #29 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -65.48714 Bond Stretching 1.89261 Angle Bending 5.06501 Out-of-Plane Bending 0.00000 Stretch-Bend -0.16465 Bond Torsion Rotatable Bonds -2.15468 Ring Bonds 0.00000 Total Torsion -2.15468 Nonbonded vdW Repulsion 46.66570 vdW Attraction -24.03520 Net vdW 22.63050 Electrostatic -92.75593 RMS gradient = 2.82E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 59 63 0 1.361 1.360 0.001 0.000 5.787 O1 #1 C3 #5 59 63 0 1.370 1.360 0.010 0.043 5.787 C1 #2 N1 #3 63 66 0 1.315 1.313 0.002 0.002 8.326 C1 #2 N2 #6 63 10 0 1.357 1.369 -0.012 0.060 6.137 N1 #3 C2 #4 66 64 0 1.374 1.369 0.005 0.009 4.456 C2 #4 C3 #5 64 63 0 1.378 1.377 0.001 0.001 7.118 C2 #4 H1 #18 64 5 0 1.081 1.080 0.001 0.000 5.506 C3 #5 C7 #12 63 37 1 1.456 1.436 0.020 0.144 5.178 N2 #6 C4 #7 10 3 0 1.357 1.369 -0.012 0.063 5.829 N2 #6 H2 #19 10 28 0 1.005 1.015 -0.010 0.045 6.663 C4 #7 O2 #8 3 7 0 1.222 1.222 0.000 0.000 12.950 C4 #7 O3 #9 3 6 0 1.363 1.355 0.008 0.024 5.801 O3 #9 C5 #10 6 1 0 1.434 1.418 0.016 0.086 5.047 C5 #10 C6 #11 1 1 0 1.516 1.508 0.008 0.021 4.258 C5 #10 H3 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #10 H4 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #11 H5 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #11 H6 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #11 H7 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #12 C8 #13 37 37 0 1.403 1.374 0.029 0.322 5.573 C7 #12 C9 #14 37 37 0 1.404 1.374 0.030 0.332 5.573 C8 #13 C10 #15 37 37 0 1.399 1.374 0.025 0.229 5.573 C8 #13 H8 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #14 C11 #16 37 37 0 1.398 1.374 0.024 0.214 5.573 C9 #14 H9 #26 37 5 0 1.089 1.084 0.005 0.011 5.306 C10 #15 C12 #17 37 37 0 1.393 1.374 0.019 0.134 5.573 C10 #15 H10 #27 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #16 C12 #17 37 37 0 1.392 1.374 0.018 0.129 5.573 C11 #16 H11 #28 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #17 H12 #29 37 5 0 1.087 1.084 0.003 0.003 5.306 TOTAL BOND STRAIN ENERGY = 1.8926 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C3 63 59 63 0 104.767 106.313 -1.546 0.067 1.273 O1 C1 #2 N1 59 63 66 0 114.565 115.592 -1.027 0.028 1.181 O1 C1 #2 N2 59 63 10 0 120.361 116.218 4.143 0.478 1.307 N1 C1 #2 N2 66 63 10 0 125.074 127.617 -2.543 0.142 0.981 C1 N1 #3 C2 63 66 64 0 103.560 103.779 -0.219 0.001 1.206 N1 C2 #4 C3 66 64 63 0 110.412 111.621 -1.209 0.034 1.038 N1 C2 #4 H1 66 64 5 0 121.367 120.478 0.889 0.012 0.699 C3 C2 #4 H1 63 64 5 0 128.221 126.170 2.051 0.046 0.501 O1 C3 #5 C2 59 63 64 0 106.697 110.108 -3.411 0.270 1.035 O1 C3 #5 C7 59 63 37 1 117.176 114.211 2.965 0.229 1.214 C2 C3 #5 C7 64 63 37 1 136.127 131.784 4.343 0.298 0.742 C1 N2 #6 C4 63 10 3 0 124.087 115.381 8.706 1.703 1.091 C1 N2 #6 H2 63 10 28 0 117.173 118.099 -0.926 0.012 0.640 C4 N2 #6 H2 3 10 28 0 118.740 120.277 -1.537 0.030 0.575 N2 C4 #7 O2 10 3 7 0 128.382 127.152 1.230 0.030 0.907 N2 C4 #7 O3 10 3 6 0 108.023 112.187 -4.164 0.549 1.405 O2 C4 #7 O3 7 3 6 0 123.595 124.425 -0.830 0.018 1.155 C4 O3 #9 C5 3 6 1 0 114.377 108.055 6.322 0.773 0.923 O3 C5 #10 C6 6 1 1 0 108.157 108.133 0.024 0.000 0.992 O3 C5 #10 H3 6 1 5 0 109.733 108.577 1.156 0.023 0.781 O3 C5 #10 H4 6 1 5 0 109.737 108.577 1.160 0.023 0.781 C6 C5 #10 H3 1 1 5 0 109.698 110.549 -0.851 0.010 0.636 C6 C5 #10 H4 1 1 5 0 109.700 110.549 -0.849 0.010 0.636 H3 C5 #10 H4 5 1 5 0 109.792 108.836 0.956 0.010 0.516 C5 C6 #11 H5 1 1 5 0 110.904 110.549 0.355 0.002 0.636 C5 C6 #11 H6 1 1 5 0 110.609 110.549 0.060 0.000 0.636 C5 C6 #11 H7 1 1 5 0 110.612 110.549 0.063 0.000 0.636 H5 C6 #11 H6 5 1 5 0 108.854 108.836 0.018 0.000 0.516 H5 C6 #11 H7 5 1 5 0 108.847 108.836 0.011 0.000 0.516 H6 C6 #11 H7 5 1 5 0 106.904 108.836 -1.932 0.043 0.516 C3 C7 #12 C8 63 37 37 1 120.615 120.190 0.425 0.004 0.894 C3 C7 #12 C9 63 37 37 1 121.136 120.190 0.946 0.017 0.894 C8 C7 #12 C9 37 37 37 0 118.249 119.977 -1.728 0.044 0.669 C7 C8 #13 C10 37 37 37 0 120.838 119.977 0.861 0.011 0.669 C7 C8 #13 H8 37 37 5 0 120.844 120.571 0.273 0.001 0.563 C10 C8 #13 H8 37 37 5 0 118.318 120.571 -2.253 0.064 0.563 C7 C9 #14 C11 37 37 37 0 120.932 119.977 0.955 0.013 0.669 C7 C9 #14 H9 37 37 5 0 120.416 120.571 -0.155 0.000 0.563 C11 C9 #14 H9 37 37 5 0 118.652 120.571 -1.919 0.046 0.563 C8 C10 #15 C12 37 37 37 0 120.111 119.977 0.134 0.000 0.669 C8 C10 #15 H10 37 37 5 0 119.961 120.571 -0.610 0.005 0.563 C12 C10 #15 H10 37 37 5 0 119.927 120.571 -0.644 0.005 0.563 C9 C11 #16 C12 37 37 37 0 120.054 119.977 0.077 0.000 0.669 C9 C11 #16 H11 37 37 5 0 119.786 120.571 -0.785 0.008 0.563 C12 C11 #16 H11 37 37 5 0 120.160 120.571 -0.411 0.002 0.563 C10 C12 #17 C11 37 37 37 0 119.816 119.977 -0.161 0.000 0.669 C10 C12 #17 H12 37 37 5 0 120.145 120.571 -0.426 0.002 0.563 C11 C12 #17 H12 37 37 5 0 120.039 120.571 -0.532 0.003 0.563 TOTAL ANGLE STRAIN ENERGY = 5.0650 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C3 63 59 63 0 104.767 -1.546 0.001 -0.001 0.497 C3 O1 #1 C1 63 59 63 0 104.767 -1.546 0.010 -0.020 0.497 O1 C1 #2 N1 59 63 66 0 114.565 -1.027 0.001 -0.001 0.775 N1 C1 #2 O1 66 63 59 0 114.565 -1.027 0.002 -0.001 0.300 O1 C1 #2 N2 59 63 10 0 120.361 4.143 0.001 0.002 0.300 N2 C1 #2 O1 10 63 59 0 120.361 4.143 -0.012 -0.036 0.300 N1 C1 #2 N2 66 63 10 0 125.074 -2.543 0.002 -0.004 0.300 N2 C1 #2 N1 10 63 66 0 125.074 -2.543 -0.012 0.022 0.300 C1 N1 #3 C2 63 66 64 0 103.560 -0.219 0.002 0.000 0.213 C2 N1 #3 C1 64 66 63 0 103.560 -0.219 0.005 0.001 -0.173 N1 C2 #4 C3 66 64 63 0 110.412 -1.209 0.005 -0.001 0.078 C3 C2 #4 N1 63 64 66 0 110.412 -1.209 0.001 -0.001 0.171 N1 C2 #4 H1 66 64 5 0 121.367 0.889 0.005 0.005 0.452 H1 C2 #4 N1 5 64 66 0 121.367 0.889 0.001 0.000 0.113 C3 C2 #4 H1 63 64 5 0 128.221 2.051 0.001 0.002 0.345 H1 C2 #4 C3 5 64 63 0 128.221 2.051 0.001 0.000 0.086 O1 C3 #5 C2 59 63 64 0 106.697 -3.411 0.010 -0.075 0.852 C2 C3 #5 O1 64 63 59 0 106.697 -3.411 0.001 -0.003 0.332 O1 C3 #5 C7 59 63 37 1 117.176 2.965 0.010 0.023 0.300 C7 C3 #5 O1 37 63 59 1 117.176 2.965 0.020 0.045 0.300 C2 C3 #5 C7 64 63 37 1 136.127 4.343 0.001 0.004 0.300 C7 C3 #5 C2 37 63 64 1 136.127 4.343 0.020 0.066 0.300 C1 N2 #6 C4 63 10 3 0 124.087 8.706 -0.012 -0.076 0.300 C4 N2 #6 C1 3 10 63 0 124.087 8.706 -0.012 -0.080 0.300 C1 N2 #6 H2 63 10 28 0 117.173 -0.926 -0.012 0.008 0.300 H2 N2 #6 C1 28 10 63 0 117.173 -0.926 -0.010 0.002 0.100 C4 N2 #6 H2 3 10 28 0 118.740 -1.537 -0.012 0.006 0.137 H2 N2 #6 C4 28 10 3 0 118.740 -1.537 -0.010 0.002 0.066 N2 C4 #7 O2 10 3 7 0 128.382 1.230 -0.012 -0.013 0.353 O2 C4 #7 N2 7 3 10 0 128.382 1.230 0.000 -0.001 0.771 N2 C4 #7 O3 10 3 6 0 108.023 -4.164 -0.012 0.038 0.300 O3 C4 #7 N2 6 3 10 0 108.023 -4.164 0.008 -0.024 0.300 O2 C4 #7 O3 7 3 6 0 123.595 -0.830 0.000 0.001 0.578 O3 C4 #7 O2 6 3 7 0 123.595 -0.830 0.008 -0.008 0.494 C4 O3 #9 C5 3 6 1 0 114.377 6.322 0.008 0.031 0.252 C5 O3 #9 C4 1 6 3 0 114.377 6.322 0.016 -0.038 -0.153 O3 C5 #10 C6 6 1 1 0 108.157 0.024 0.016 0.000 0.417 C6 C5 #10 O3 1 1 6 0 108.157 0.024 0.008 0.000 0.173 O3 C5 #10 H3 6 1 5 0 109.733 1.156 0.016 0.020 0.436 H3 C5 #10 O3 5 1 6 0 109.733 1.156 0.003 0.000 0.013 O3 C5 #10 H4 6 1 5 0 109.737 1.160 0.016 0.020 0.436 H4 C5 #10 O3 5 1 6 0 109.737 1.160 0.003 0.000 0.013 C6 C5 #10 H3 1 1 5 0 109.698 -0.851 0.008 -0.004 0.227 H3 C5 #10 C6 5 1 1 0 109.698 -0.851 0.003 0.000 0.070 C6 C5 #10 H4 1 1 5 0 109.700 -0.849 0.008 -0.004 0.227 H4 C5 #10 C6 5 1 1 0 109.700 -0.849 0.003 0.000 0.070 H3 C5 #10 H4 5 1 5 0 109.792 0.956 0.003 0.001 0.115 H4 C5 #10 H3 5 1 5 0 109.792 0.956 0.003 0.001 0.115 C5 C6 #11 H5 1 1 5 0 110.904 0.355 0.008 0.002 0.227 H5 C6 #11 C5 5 1 1 0 110.904 0.355 0.001 0.000 0.070 C5 C6 #11 H6 1 1 5 0 110.609 0.060 0.008 0.000 0.227 H6 C6 #11 C5 5 1 1 0 110.609 0.060 0.002 0.000 0.070 C5 C6 #11 H7 1 1 5 0 110.612 0.063 0.008 0.000 0.227 H7 C6 #11 C5 5 1 1 0 110.612 0.063 0.002 0.000 0.070 H5 C6 #11 H6 5 1 5 0 108.854 0.018 0.001 0.000 0.115 H6 C6 #11 H5 5 1 5 0 108.854 0.018 0.002 0.000 0.115 H5 C6 #11 H7 5 1 5 0 108.847 0.011 0.001 0.000 0.115 H7 C6 #11 H5 5 1 5 0 108.847 0.011 0.002 0.000 0.115 H6 C6 #11 H7 5 1 5 0 106.904 -1.932 0.002 -0.001 0.115 H7 C6 #11 H6 5 1 5 0 106.904 -1.932 0.002 -0.001 0.115 C3 C7 #12 C8 63 37 37 2 120.615 0.425 0.020 0.006 0.300 C8 C7 #12 C3 37 37 63 2 120.615 0.425 0.029 0.009 0.300 C3 C7 #12 C9 63 37 37 2 121.136 0.946 0.020 0.014 0.300 C9 C7 #12 C3 37 37 63 2 121.136 0.946 0.030 0.021 0.300 C8 C7 #12 C9 37 37 37 0 118.249 -1.728 0.029 0.052 -0.411 C9 C7 #12 C8 37 37 37 0 118.249 -1.728 0.030 0.053 -0.411 C7 C8 #13 C10 37 37 37 0 120.838 0.861 0.029 -0.026 -0.411 C10 C8 #13 C7 37 37 37 0 120.838 0.861 0.025 -0.022 -0.411 C7 C8 #13 H8 37 37 5 0 120.844 0.273 0.029 0.005 0.250 H8 C8 #13 C7 5 37 37 0 120.844 0.273 0.003 0.001 0.279 C10 C8 #13 H8 37 37 5 0 118.318 -2.253 0.025 -0.035 0.250 H8 C8 #13 C10 5 37 37 0 118.318 -2.253 0.003 -0.005 0.279 C7 C9 #14 C11 37 37 37 0 120.932 0.955 0.030 -0.029 -0.411 C11 C9 #14 C7 37 37 37 0 120.932 0.955 0.024 -0.023 -0.411 C7 C9 #14 H9 37 37 5 0 120.416 -0.155 0.030 -0.003 0.250 H9 C9 #14 C7 5 37 37 0 120.416 -0.155 0.005 -0.001 0.279 C11 C9 #14 H9 37 37 5 0 118.652 -1.919 0.024 -0.029 0.250 H9 C9 #14 C11 5 37 37 0 118.652 -1.919 0.005 -0.007 0.279 C8 C10 #15 C12 37 37 37 0 120.111 0.134 0.025 -0.003 -0.411 C12 C10 #15 C8 37 37 37 0 120.111 0.134 0.019 -0.003 -0.411 C8 C10 #15 H10 37 37 5 0 119.961 -0.610 0.025 -0.009 0.250 H10 C10 #15 C8 5 37 37 0 119.961 -0.610 0.003 -0.001 0.279 C12 C10 #15 H10 37 37 5 0 119.927 -0.644 0.019 -0.008 0.250 H10 C10 #15 C12 5 37 37 0 119.927 -0.644 0.003 -0.001 0.279 C9 C11 #16 C12 37 37 37 0 120.054 0.077 0.024 -0.002 -0.411 C12 C11 #16 C9 37 37 37 0 120.054 0.077 0.018 -0.001 -0.411 C9 C11 #16 H11 37 37 5 0 119.786 -0.785 0.024 -0.012 0.250 H11 C11 #16 C9 5 37 37 0 119.786 -0.785 0.003 -0.002 0.279 C12 C11 #16 H11 37 37 5 0 120.160 -0.411 0.018 -0.005 0.250 H11 C11 #16 C12 5 37 37 0 120.160 -0.411 0.003 -0.001 0.279 C10 C12 #17 C11 37 37 37 0 119.816 -0.161 0.019 0.003 -0.411 C11 C12 #17 C10 37 37 37 0 119.816 -0.161 0.018 0.003 -0.411 C10 C12 #17 H12 37 37 5 0 120.145 -0.426 0.019 -0.005 0.250 H12 C12 #17 C10 5 37 37 0 120.145 -0.426 0.003 -0.001 0.279 C11 C12 #17 H12 37 37 5 0 120.039 -0.532 0.018 -0.006 0.250 H12 C12 #17 C11 5 37 37 0 120.039 -0.532 0.003 -0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1646 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 N1 N2 #6 59 63 66 10 0.000 0.000 0.050 O1 C1 N2 N1 #3 59 63 10 66 0.000 0.000 0.050 N1 C1 N2 O1 #1 66 63 10 59 0.000 0.000 0.050 N1 C2 C3 H1 #18 66 64 63 5 0.000 0.000 0.043 N1 C2 H1 C3 #5 66 64 5 63 0.000 0.000 0.043 C3 C2 H1 N1 #3 63 64 5 66 0.000 0.000 0.043 O1 C3 C2 C7 #12 59 63 64 37 0.000 0.000 0.050 O1 C3 C7 C2 #4 59 63 37 64 0.000 0.000 0.050 C2 C3 C7 O1 #1 64 63 37 59 0.000 0.000 0.050 C1 N2 C4 H2 #19 63 10 3 28 0.000 0.000 -0.020 C1 N2 H2 C4 #7 63 10 28 3 0.000 0.000 -0.020 C4 N2 H2 C1 #2 3 10 28 63 0.000 0.000 -0.020 N2 C4 O2 O3 #9 10 3 7 6 0.000 0.000 0.130 N2 C4 O3 O2 #8 10 3 6 7 0.000 0.000 0.130 O2 C4 O3 N2 #6 7 3 6 10 0.000 0.000 0.130 C3 C7 C8 C9 #14 63 37 37 37 0.000 0.000 0.035 C3 C7 C9 C8 #13 63 37 37 37 0.000 0.000 0.035 C8 C7 C9 C3 #5 37 37 37 63 0.000 0.000 0.035 C7 C8 C10 H8 #25 37 37 37 5 0.000 0.000 0.015 C7 C8 H8 C10 #15 37 37 5 37 0.000 0.000 0.015 C10 C8 H8 C7 #12 37 37 5 37 0.000 0.000 0.015 C7 C9 C11 H9 #26 37 37 37 5 0.000 0.000 0.015 C7 C9 H9 C11 #16 37 37 5 37 0.000 0.000 0.015 C11 C9 H9 C7 #12 37 37 5 37 0.000 0.000 0.015 C8 C10 C12 H10 #27 37 37 37 5 0.000 0.000 0.015 C8 C10 H10 C12 #17 37 37 5 37 0.000 0.000 0.015 C12 C10 H10 C8 #13 37 37 5 37 0.000 0.000 0.015 C9 C11 C12 H11 #28 37 37 37 5 0.000 0.000 0.015 C9 C11 H11 C12 #17 37 37 5 37 0.000 0.000 0.015 C12 C11 H11 C9 #14 37 37 5 37 0.000 0.000 0.015 C10 C12 C11 H12 #29 37 37 37 5 0.000 0.000 0.015 C10 C12 H12 C11 #16 37 37 5 37 0.000 0.000 0.015 C11 C12 H12 C10 #15 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 N1 #3 C2 59 63 66 64 0 -0.004 0.000 0.000 7.000 0.000 O1 C1 #2 N2 #6 C4 59 63 10 3 0 0.006 0.000 0.000 6.000 0.000 O1 C1 #2 N2 #6 H2 59 63 10 28 0 -179.997 0.000 0.000 6.000 0.000 O1 C3 #5 C2 #4 N1 59 63 64 66 0 0.000 0.000 0.000 7.000 0.000 O1 C3 #5 C2 #4 H1 59 63 64 5 0 -180.000 0.000 0.000 7.000 0.000 O1 C3 #5 C7 #12 C8 59 63 37 37 1 -180.000 0.000 0.000 1.800 0.000 O1 C3 #5 C7 #12 C9 59 63 37 37 1 -0.001 0.000 0.000 1.800 0.000 C1 O1 #1 C3 #5 C2 63 59 63 64 0 -0.002 0.000 0.000 7.000 0.000 C1 O1 #1 C3 #5 C7 63 59 63 37 0 179.997 0.000 0.000 7.000 0.000 C1 N1 #3 C2 #4 C3 63 66 64 63 0 0.002 0.000 0.000 7.000 0.000 C1 N1 #3 C2 #4 H1 63 66 64 5 0 -179.998 0.000 0.000 7.000 0.000 C1 N2 #6 C4 #7 O2 63 10 3 7 0 -0.001 0.000 0.000 6.000 0.000 C1 N2 #6 C4 #7 O3 63 10 3 6 0 179.995 0.000 0.000 6.000 0.000 N1 C1 #2 O1 #1 C3 66 63 59 63 0 0.004 0.000 0.000 7.000 0.000 N1 C1 #2 N2 #6 C4 66 63 10 3 0 179.999 0.000 0.000 6.000 0.000 N1 C1 #2 N2 #6 H2 66 63 10 28 0 -0.004 0.000 0.000 6.000 0.000 N1 C2 #4 C3 #5 C7 66 64 63 37 0 -180.000 0.000 0.000 7.000 0.000 C2 N1 #3 C1 #2 N2 64 66 63 10 0 -179.997 0.000 0.000 7.000 0.000 C2 C3 #5 C7 #12 C8 64 63 37 37 1 0.000 0.000 0.000 1.800 0.000 C2 C3 #5 C7 #12 C9 64 63 37 37 1 179.999 0.000 0.000 1.800 0.000 C3 O1 #1 C1 #2 N2 63 59 63 10 0 179.997 0.000 0.000 7.000 0.000 C3 C7 #12 C8 #13 C10 63 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 C3 C7 #12 C8 #13 H8 63 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 C3 C7 #12 C9 #14 C11 63 37 37 37 0 180.000 0.000 0.000 7.000 0.000 C3 C7 #12 C9 #14 H9 63 37 37 5 0 0.000 0.000 0.000 7.000 0.000 N2 C4 #7 O3 #9 C5 10 3 6 1 0 -180.000 0.000 0.000 5.500 0.000 C4 O3 #9 C5 #10 C6 3 6 1 1 0 -179.998 0.000 -0.547 0.000 0.320 C4 O3 #9 C5 #10 H3 3 6 1 5 0 -60.362 0.427 0.572 0.000 -0.304 C4 O3 #9 C5 #10 H4 3 6 1 5 0 60.361 0.427 0.572 0.000 -0.304 O2 C4 #7 N2 #6 H2 7 3 10 28 0 -179.999 0.000 1.435 4.975 -0.454 O2 C4 #7 O3 #9 C5 7 3 6 1 0 -0.003 -0.253 0.682 7.184 -0.935 O3 C4 #7 N2 #6 H2 6 3 10 28 0 -0.002 0.000 0.000 6.000 0.000 O3 C5 #10 C6 #11 H5 6 1 1 5 0 179.997 0.000 -0.654 1.072 0.279 O3 C5 #10 C6 #11 H6 6 1 1 5 0 -59.125 0.295 -0.654 1.072 0.279 O3 C5 #10 C6 #11 H7 6 1 1 5 0 59.126 0.295 -0.654 1.072 0.279 C7 C3 #5 C2 #4 H1 37 63 64 5 0 0.000 0.000 0.000 7.000 0.000 C7 C8 #13 C10 #15 C12 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C7 C8 #13 C10 #15 H10 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C7 C9 #14 C11 #16 C12 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C7 C9 #14 C11 #16 H11 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C8 C7 #12 C9 #14 C11 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C8 C7 #12 C9 #14 H9 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C8 C10 #15 C12 #17 C11 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C8 C10 #15 C12 #17 H12 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C9 C7 #12 C8 #13 C10 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C9 C7 #12 C8 #13 H8 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C9 C11 #16 C12 #17 C10 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C9 C11 #16 C12 #17 H12 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C10 C12 #17 C11 #16 H11 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C11 C12 #17 C10 #15 H10 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C12 C10 #15 C8 #13 H8 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C12 C11 #16 C9 #14 H9 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 H3 C5 #10 C6 #11 H5 5 1 1 5 0 60.339 -0.834 0.284 -1.386 0.314 H3 C5 #10 C6 #11 H6 5 1 1 5 0 -178.783 0.000 0.284 -1.386 0.314 H3 C5 #10 C6 #11 H7 5 1 1 5 0 -60.532 -0.839 0.284 -1.386 0.314 H4 C5 #10 C6 #11 H5 5 1 1 5 0 -60.338 -0.834 0.284 -1.386 0.314 H4 C5 #10 C6 #11 H6 5 1 1 5 0 60.540 -0.839 0.284 -1.386 0.314 H4 C5 #10 C6 #11 H7 5 1 1 5 0 178.791 0.000 0.284 -1.386 0.314 H8 C8 #13 C10 #15 H10 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H9 C9 #14 C11 #16 H11 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H10 C10 #15 C12 #17 H12 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H11 C11 #16 C12 #17 H12 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -2.1547 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -72.280 22.631 46.666 -24.035 -92.756 -2.155 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #6 C2 #4 3.440 0.113 0.509 -0.396 -2.722 4.055 0.068 N2 #6 C3 #5 3.460 0.094 0.475 -0.381 -3.049 4.055 0.068 C4 #7 O1 #1 2.806 1.152 2.048 -0.897 -19.044 3.776 0.066 C4 #7 N1 #3 3.619 -0.058 0.133 -0.191 -29.932 3.823 0.067 C4 #7 C2 #4 4.485 -0.053 0.021 -0.074 4.409 4.095 0.067 C4 #7 C3 #5 4.138 -0.066 0.059 -0.125 5.381 4.095 0.067 O2 #8 O1 #1 2.680 0.868 1.717 -0.848 19.411 3.493 0.076 O2 #8 C1 #2 2.881 1.212 2.099 -0.887 -26.257 3.916 0.061 O2 #8 C3 #5 4.040 -0.059 0.041 -0.099 -4.027 3.916 0.061 O3 #9 C1 #2 3.508 -0.003 0.262 -0.265 -16.318 3.936 0.063 C5 #10 N2 #6 3.518 -0.016 0.264 -0.280 -9.655 3.914 0.070 C5 #10 O2 #8 2.646 2.137 3.396 -1.259 -14.744 3.747 0.067 C6 #11 C4 #7 3.645 -0.041 0.192 -0.233 0.000 3.961 0.068 C6 #11 O2 #8 4.140 -0.051 0.018 -0.069 0.000 3.747 0.067 C7 #12 C1 #2 3.534 0.134 0.546 -0.412 1.996 4.193 0.068 C7 #12 N1 #3 3.705 -0.049 0.143 -0.193 -1.987 3.955 0.063 C8 #13 O1 #1 3.703 -0.052 0.124 -0.175 2.788 3.916 0.061 C8 #13 C1 #2 4.645 -0.051 0.018 -0.069 -5.752 4.193 0.068 C8 #13 N1 #3 4.483 -0.043 0.012 -0.055 6.211 3.955 0.063 C8 #13 C2 #4 3.174 0.933 1.756 -0.823 -0.894 4.193 0.068 C9 #14 O1 #1 2.808 1.646 2.691 -1.045 3.660 3.916 0.061 C9 #14 C1 #2 4.146 -0.068 0.078 -0.146 -6.436 4.193 0.068 C9 #14 C2 #4 3.838 -0.036 0.205 -0.241 -0.742 4.193 0.068 C9 #14 O2 #8 4.456 -0.041 0.011 -0.052 6.300 3.916 0.061 C10 #15 C2 #4 4.570 -0.055 0.022 -0.077 -0.832 4.193 0.068 C10 #15 C3 #5 3.770 -0.016 0.256 -0.271 -0.851 4.193 0.068 C10 #15 C9 #14 2.785 4.102 5.997 -1.895 1.977 4.193 0.068 C11 #16 O1 #1 4.205 -0.052 0.024 -0.076 3.277 3.916 0.061 C11 #16 C3 #5 3.774 -0.017 0.252 -0.269 -0.850 4.193 0.068 C11 #16 C8 #13 2.786 4.076 5.963 -1.887 1.976 4.193 0.068 C12 #17 C3 #5 4.273 -0.067 0.053 -0.120 -1.003 4.193 0.068 C12 #17 C7 #12 2.816 3.672 5.436 -1.764 -0.691 4.193 0.068 H1 #18 O1 #1 3.260 -0.036 0.039 -0.075 -3.160 3.280 0.036 H1 #18 C1 #2 3.144 0.073 0.240 -0.166 6.341 3.793 0.025 H1 #18 C7 #12 3.101 0.098 0.280 -0.182 0.628 3.793 0.025 H1 #18 C8 #13 3.167 0.062 0.221 -0.159 -2.323 3.793 0.025 H2 #19 N1 #3 2.579 -0.017 0.012 -0.029 -19.817 2.494 0.018 H2 #19 O3 #9 2.300 -0.014 0.046 -0.060 -16.865 2.469 0.019 H3 #20 N2 #6 3.865 -0.025 0.010 -0.035 0.000 3.563 0.030 H3 #20 C4 #7 2.634 0.654 1.093 -0.439 0.000 3.633 0.027 H3 #20 O2 #8 2.622 0.217 0.526 -0.309 0.000 3.280 0.036 H4 #21 N2 #6 3.865 -0.025 0.010 -0.035 0.000 3.563 0.030 H4 #21 C4 #7 2.634 0.654 1.093 -0.439 0.000 3.633 0.027 H4 #21 O2 #8 2.622 0.217 0.526 -0.309 0.000 3.280 0.036 H5 #22 O3 #9 3.350 -0.035 0.032 -0.067 0.000 3.325 0.035 H5 #22 H3 #20 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H5 #22 H4 #21 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H6 #23 O3 #9 2.644 0.233 0.545 -0.313 0.000 3.325 0.035 H6 #23 H3 #20 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #23 H4 #21 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H7 #24 O3 #9 2.644 0.233 0.545 -0.313 0.000 3.325 0.035 H7 #24 H3 #20 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H7 #24 H4 #21 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H8 #25 C2 #4 2.907 0.284 0.560 -0.275 1.300 3.793 0.025 H8 #25 C3 #5 2.721 0.661 1.082 -0.421 1.173 3.793 0.025 H8 #25 C9 #14 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H8 #25 C11 #16 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H8 #25 C12 #17 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H8 #25 H1 #18 2.542 0.027 0.146 -0.119 2.883 2.970 0.022 H9 #26 O1 #1 2.474 0.522 0.970 -0.449 -5.525 3.280 0.036 H9 #26 C1 #2 3.822 -0.024 0.022 -0.047 6.974 3.793 0.025 H9 #26 C3 #5 2.725 0.649 1.065 -0.416 1.171 3.793 0.025 H9 #26 O2 #8 3.514 -0.031 0.015 -0.046 -7.965 3.280 0.036 H9 #26 C8 #13 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H9 #26 C10 #15 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H9 #26 C12 #17 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H10 #27 C7 #12 3.419 -0.007 0.090 -0.097 0.571 3.793 0.025 H10 #27 C9 #14 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H10 #27 C11 #16 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H10 #27 H8 #25 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H11 #28 C7 #12 3.418 -0.007 0.090 -0.097 0.571 3.793 0.025 H11 #28 C8 #13 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H11 #28 C10 #15 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H11 #28 H9 #26 2.460 0.065 0.212 -0.147 2.233 2.970 0.022 H12 #29 C7 #12 3.903 -0.024 0.017 -0.041 0.668 3.793 0.025 H12 #29 C8 #13 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H12 #29 C9 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #29 H10 #27 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H12 #29 H11 #28 2.482 0.053 0.191 -0.138 2.213 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TAZOBACTAM (EFFECTIVE INHIBITOR OF BACTERIAL BETA-LACTAMASE 981051419 New Structure Name/Conformational Index: KOFNIC RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 23 SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 24 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 C1 #2 CR C2 #3 CR H1 #4 HC C3 #5 CR4R H2 #6 HC C4 #7 CR4R H3 #8 HC H4 #9 HC C5 #10 C=ON C6 #11 COO C7 #12 CR H5 #13 HC H6 #14 HC H7 #15 HC C8 #16 CR H8 #17 HC H9 #18 HC C9 #19 C5B H10 #20 HC C10 #21 C5A H11 #22 HC N1 #23 NC=O N2 #24 NPYL N3 #25 N5A N4 #26 N5B O1 #27 O2S O2 #28 O2S O3 #29 O=CN O4 #30 O=CO O5 #31 OC=O H12 #32 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 C1 #2 1 C2 #3 1 H1 #4 5 C3 #5 20 H2 #6 5 C4 #7 20 H3 #8 5 H4 #9 5 C5 #10 3 C6 #11 3 C7 #12 1 H5 #13 5 H6 #14 5 H7 #15 5 C8 #16 1 H8 #17 5 H9 #18 5 C9 #19 64 H10 #20 5 C10 #21 63 H11 #22 5 N1 #23 10 N2 #24 39 N3 #25 65 N4 #26 66 O1 #27 32 O2 #28 32 O3 #29 7 O4 #30 7 O5 #31 6 H12 #32 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 H1 #4 0.000 C3 #5 0.000 H2 #6 0.000 C4 #7 0.000 H3 #8 0.000 H4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 C8 #16 0.000 H8 #17 0.000 H9 #18 0.000 C9 #19 0.000 H10 #20 0.000 C10 #21 0.000 H11 #22 0.000 N1 #23 0.000 N2 #24 0.000 N3 #25 0.000 N4 #26 0.000 O1 #27 0.000 O2 #28 0.000 O3 #29 0.000 O4 #30 0.000 O5 #31 0.000 H12 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.096 C1 #2 0.105 C2 #3 0.361 H1 #4 0.000 C3 #5 0.324 H2 #6 0.000 C4 #7 0.053 H3 #8 0.000 H4 #9 0.000 C5 #10 0.577 C6 #11 0.659 C7 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 C8 #16 0.256 H8 #17 0.000 H9 #18 0.000 C9 #19 0.077 H10 #20 0.150 C10 #21 -0.302 H11 #22 0.150 N1 #23 -0.585 N2 #24 0.314 N3 #25 -0.418 N4 #26 -0.227 O1 #27 -0.650 O2 #28 -0.650 O3 #29 -0.570 O4 #30 -0.570 O5 #31 -0.650 H12 #32 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -60.92104 Bond Stretching 2.63246 Angle Bending 12.41481 Out-of-Plane Bending -3.12197 Stretch-Bend -0.52705 Bond Torsion Rotatable Bonds 1.84134 Ring Bonds 8.56911 Total Torsion 10.41044 Nonbonded vdW Repulsion 54.05183 vdW Attraction -38.95222 Net vdW 15.09962 Electrostatic -97.82934 RMS gradient = 3.41E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 18 1 0 1.819 1.772 0.047 0.476 3.258 S1 #1 C3 #5 18 20 0 1.795 1.780 0.015 0.049 3.172 S1 #1 O1 #27 18 32 0 1.447 1.450 -0.003 0.005 10.748 S1 #1 O2 #28 18 32 0 1.451 1.450 0.001 0.002 10.748 C1 #2 C2 #3 1 1 0 1.543 1.508 0.035 0.349 4.258 C1 #2 C7 #12 1 1 0 1.539 1.508 0.031 0.278 4.258 C1 #2 C8 #16 1 1 0 1.537 1.508 0.029 0.239 4.258 C2 #3 H1 #4 1 5 0 1.100 1.093 0.007 0.015 4.766 C2 #3 C6 #11 1 3 0 1.523 1.492 0.031 0.264 4.190 C2 #3 N1 #23 1 10 0 1.469 1.436 0.033 0.345 4.664 C3 #5 H2 #6 20 5 0 1.094 1.093 0.001 0.000 4.852 C3 #5 C4 #7 20 20 0 1.528 1.526 0.002 0.001 3.663 C3 #5 N1 #23 20 10 0 1.488 1.456 0.032 0.291 4.240 C4 #7 H3 #8 20 5 0 1.093 1.093 0.000 0.000 4.852 C4 #7 H4 #9 20 5 0 1.092 1.093 -0.001 0.000 4.852 C4 #7 C5 #10 20 3 0 1.534 1.530 0.004 0.004 3.298 C5 #10 N1 #23 3 10 0 1.371 1.369 0.002 0.001 5.829 C5 #10 O3 #29 3 7 0 1.207 1.222 -0.015 0.224 12.950 C6 #11 O4 #30 3 7 0 1.221 1.222 -0.001 0.000 12.950 C6 #11 O5 #31 3 6 0 1.344 1.355 -0.011 0.048 5.801 C7 #12 H5 #13 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #12 H6 #14 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #12 H7 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #16 H8 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #16 H9 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #16 N2 #24 1 39 0 1.447 1.445 0.002 0.001 6.114 C9 #19 H10 #20 64 5 0 1.080 1.080 0.000 0.000 5.506 C9 #19 C10 #21 64 63 0 1.374 1.377 -0.003 0.005 7.118 C9 #19 N4 #26 64 66 0 1.366 1.369 -0.003 0.003 4.456 C10 #21 H11 #22 63 5 0 1.080 1.080 0.000 0.000 5.531 C10 #21 N2 #24 63 39 0 1.360 1.364 -0.004 0.006 6.301 N2 #24 N3 #25 39 65 0 1.343 1.339 0.004 0.005 5.513 N3 #25 N4 #26 65 66 0 1.326 1.323 0.003 0.005 7.243 O5 #31 H12 #32 6 24 0 0.981 0.981 0.000 0.000 7.403 TOTAL BOND STRAIN ENERGY = 2.6325 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 1 18 20 0 96.045 101.315 -5.270 0.773 1.224 C1 S1 #1 O1 1 18 32 0 109.831 107.066 2.765 0.238 1.446 C1 S1 #1 O2 1 18 32 0 107.678 107.066 0.612 0.012 1.446 C3 S1 #1 O1 20 18 32 0 109.927 109.292 0.635 0.012 1.383 C3 S1 #1 O2 20 18 32 0 110.120 109.292 0.828 0.021 1.383 O1 S1 #1 O2 32 18 32 0 120.459 120.924 -0.465 0.007 1.569 S1 C1 #2 C2 18 1 1 0 99.950 109.315 -9.365 2.239 1.093 S1 C1 #2 C7 18 1 1 0 109.998 109.315 0.683 0.011 1.093 S1 C1 #2 C8 18 1 1 0 110.093 109.315 0.778 0.014 1.093 C2 C1 #2 C7 1 1 1 0 112.321 109.608 2.713 0.135 0.851 C2 C1 #2 C8 1 1 1 0 110.726 109.608 1.118 0.023 0.851 C7 C1 #2 C8 1 1 1 0 112.998 109.608 3.390 0.209 0.851 C1 C2 #3 H1 1 1 5 0 110.149 110.549 -0.400 0.002 0.636 C1 C2 #3 C6 1 1 3 0 113.173 107.517 5.656 0.523 0.777 C1 C2 #3 N1 1 1 10 0 107.480 109.960 -2.480 0.144 1.050 H1 C2 #3 C6 5 1 3 0 105.489 108.385 -2.896 0.122 0.650 H1 C2 #3 N1 5 1 10 0 106.857 107.646 -0.789 0.010 0.740 C6 C2 #3 N1 3 1 10 0 113.504 102.655 10.849 1.512 0.634 S1 C3 #5 H2 18 20 5 0 113.822 111.570 2.252 0.066 0.605 S1 C3 #5 C4 18 20 20 0 120.339 113.480 6.859 0.989 1.007 S1 C3 #5 N1 18 20 10 0 100.477 100.845 -0.368 0.004 1.404 H2 C3 #5 C4 5 20 20 0 116.600 113.940 2.660 0.086 0.564 H2 C3 #5 N1 5 20 10 0 112.423 112.010 0.413 0.002 0.663 C4 C3 #5 N1 20 20 10 4 88.114 87.497 0.617 0.012 1.468 C3 C4 #7 H3 20 20 5 0 115.227 113.940 1.287 0.020 0.564 C3 C4 #7 H4 20 20 5 0 116.414 113.940 2.474 0.074 0.564 C3 C4 #7 C5 20 20 3 4 85.567 88.961 -3.394 0.394 1.524 H3 C4 #7 H4 5 20 5 0 110.009 109.107 0.902 0.008 0.439 H3 C4 #7 C5 5 20 3 0 113.457 112.989 0.468 0.003 0.624 H4 C4 #7 C5 5 20 3 0 114.402 112.989 1.413 0.027 0.624 C4 C5 #10 N1 20 3 10 4 92.265 92.724 -0.459 0.006 1.338 C4 C5 #10 O3 20 3 7 0 136.927 129.492 7.435 0.819 0.713 N1 C5 #10 O3 10 3 7 0 130.318 127.152 3.166 0.195 0.907 C2 C6 #11 O4 1 3 7 0 124.476 124.410 0.066 0.000 0.938 C2 C6 #11 O5 1 3 6 0 114.938 109.716 5.222 0.601 1.043 O4 C6 #11 O5 7 3 6 0 120.530 124.425 -3.895 0.395 1.155 C1 C7 #12 H5 1 1 5 0 111.744 110.549 1.195 0.020 0.636 C1 C7 #12 H6 1 1 5 0 111.312 110.549 0.763 0.008 0.636 C1 C7 #12 H7 1 1 5 0 111.928 110.549 1.379 0.026 0.636 H5 C7 #12 H6 5 1 5 0 107.667 108.836 -1.169 0.016 0.516 H5 C7 #12 H7 5 1 5 0 106.458 108.836 -2.378 0.065 0.516 H6 C7 #12 H7 5 1 5 0 107.463 108.836 -1.373 0.022 0.516 C1 C8 #16 H8 1 1 5 0 110.610 110.549 0.061 0.000 0.636 C1 C8 #16 H9 1 1 5 0 111.585 110.549 1.036 0.015 0.636 C1 C8 #16 N2 1 1 39 0 114.974 109.170 5.804 0.657 0.927 H8 C8 #16 H9 5 1 5 0 106.204 108.836 -2.632 0.080 0.516 H8 C8 #16 N2 5 1 39 0 106.343 106.299 0.044 0.000 0.811 H9 C8 #16 N2 5 1 39 0 106.606 106.299 0.307 0.002 0.811 H10 C9 #19 C10 5 64 63 0 128.804 126.170 2.634 0.075 0.501 H10 C9 #19 N4 5 64 66 0 121.709 120.478 1.231 0.023 0.699 C10 C9 #19 N4 63 64 66 0 109.486 111.621 -2.135 0.105 1.038 C9 C10 #21 H11 64 63 5 0 132.733 131.721 1.012 0.013 0.577 C9 C10 #21 N2 64 63 39 0 103.645 107.255 -3.610 0.238 0.813 H11 C10 #21 N2 5 63 39 0 123.612 121.127 2.485 0.082 0.617 C2 N1 #23 C3 1 10 20 0 118.708 119.679 -0.971 0.020 0.960 C2 N1 #23 C5 1 10 3 0 118.037 119.600 -1.563 0.044 0.821 C3 N1 #23 C5 20 10 3 4 93.288 93.349 -0.061 0.000 1.371 C8 N2 #24 C10 1 39 63 0 128.540 123.380 5.160 0.481 0.854 C8 N2 #24 N3 1 39 65 0 119.920 118.049 1.871 0.084 1.111 C10 N2 #24 N3 63 39 65 0 111.459 112.087 -0.628 0.011 1.284 N2 N3 #25 N4 39 65 66 0 107.393 106.360 1.033 0.037 1.589 C9 N4 #26 N3 64 66 65 0 107.978 107.658 0.320 0.004 1.709 C6 O5 #31 H12 3 6 24 0 105.371 111.948 -6.577 0.578 0.583 TOTAL ANGLE STRAIN ENERGY = 12.4148 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 1 18 20 0 96.045 -5.270 0.047 -0.187 0.300 C3 S1 #1 C1 20 18 1 0 96.045 -5.270 0.015 -0.059 0.300 C1 S1 #1 O1 1 18 32 0 109.831 2.765 0.047 -0.030 -0.091 O1 S1 #1 C1 32 18 1 0 109.831 2.765 -0.003 -0.007 0.390 C1 S1 #1 O2 1 18 32 0 107.678 0.612 0.047 -0.007 -0.091 O2 S1 #1 C1 32 18 1 0 107.678 0.612 0.001 0.001 0.390 C3 S1 #1 O1 20 18 32 0 109.927 0.635 0.015 0.007 0.300 O1 S1 #1 C3 32 18 20 0 109.927 0.635 -0.003 -0.001 0.300 C3 S1 #1 O2 20 18 32 0 110.120 0.828 0.015 0.009 0.300 O2 S1 #1 C3 32 18 20 0 110.120 0.828 0.001 0.001 0.300 O1 S1 #1 O2 32 18 32 0 120.459 -0.465 -0.003 0.001 0.404 O2 S1 #1 O1 32 18 32 0 120.459 -0.465 0.001 -0.001 0.404 S1 C1 #2 C2 18 1 1 0 99.950 -9.365 0.047 -0.555 0.500 C2 C1 #2 S1 1 1 18 0 99.950 -9.365 0.035 -0.247 0.300 S1 C1 #2 C7 18 1 1 0 109.998 0.683 0.047 0.041 0.500 C7 C1 #2 S1 1 1 18 0 109.998 0.683 0.031 0.016 0.300 S1 C1 #2 C8 18 1 1 0 110.093 0.778 0.047 0.046 0.500 C8 C1 #2 S1 1 1 18 0 110.093 0.778 0.029 0.017 0.300 C2 C1 #2 C7 1 1 1 0 112.321 2.713 0.035 0.049 0.206 C7 C1 #2 C2 1 1 1 0 112.321 2.713 0.031 0.044 0.206 C2 C1 #2 C8 1 1 1 0 110.726 1.118 0.035 0.020 0.206 C8 C1 #2 C2 1 1 1 0 110.726 1.118 0.029 0.017 0.206 C7 C1 #2 C8 1 1 1 0 112.998 3.390 0.031 0.054 0.206 C8 C1 #2 C7 1 1 1 0 112.998 3.390 0.029 0.050 0.206 C1 C2 #3 H1 1 1 5 0 110.149 -0.400 0.035 -0.008 0.227 H1 C2 #3 C1 5 1 1 0 110.149 -0.400 0.007 0.000 0.070 C1 C2 #3 C6 1 1 3 0 113.173 5.656 0.035 0.105 0.211 C6 C2 #3 C1 3 1 1 0 113.173 5.656 0.031 0.040 0.092 C1 C2 #3 N1 1 1 10 0 107.480 -2.480 0.035 -0.041 0.187 N1 C2 #3 C1 10 1 1 0 107.480 -2.480 0.033 -0.070 0.338 H1 C2 #3 C6 5 1 3 0 105.489 -2.896 0.007 -0.005 0.115 C6 C2 #3 H1 3 1 5 0 105.489 -2.896 0.031 -0.035 0.157 H1 C2 #3 N1 5 1 10 0 106.857 -0.789 0.007 -0.001 0.043 N1 C2 #3 H1 10 1 5 0 106.857 -0.789 0.033 -0.017 0.261 C6 C2 #3 N1 3 1 10 0 113.504 10.849 0.031 0.032 0.038 N1 C2 #3 C6 10 1 3 0 113.504 10.849 0.033 0.176 0.195 S1 C3 #5 H2 18 20 5 0 113.822 2.252 0.015 0.029 0.350 H2 C3 #5 S1 5 20 18 0 113.822 2.252 0.001 0.000 0.050 S1 C3 #5 C4 18 20 20 0 120.339 6.859 0.015 0.128 0.500 C4 C3 #5 S1 20 20 18 0 120.339 6.859 0.002 0.012 0.300 S1 C3 #5 N1 18 20 10 0 100.477 -0.368 0.015 -0.007 0.500 N1 C3 #5 S1 10 20 18 0 100.477 -0.368 0.032 -0.009 0.300 H2 C3 #5 C4 5 20 20 0 116.600 2.660 0.001 0.000 0.101 C4 C3 #5 H2 20 20 5 0 116.600 2.660 0.002 0.001 0.079 H2 C3 #5 N1 5 20 10 0 112.423 0.413 0.001 0.000 0.100 N1 C3 #5 H2 10 20 5 0 112.423 0.413 0.032 0.010 0.300 C4 C3 #5 N1 20 20 10 4 88.114 0.617 0.002 0.001 0.300 N1 C3 #5 C4 10 20 20 4 88.114 0.617 0.032 0.015 0.300 C3 C4 #7 H3 20 20 5 0 115.227 1.287 0.002 0.001 0.079 H3 C4 #7 C3 5 20 20 0 115.227 1.287 0.000 0.000 0.101 C3 C4 #7 H4 20 20 5 0 116.414 2.474 0.002 0.001 0.079 H4 C4 #7 C3 5 20 20 0 116.414 2.474 -0.001 -0.001 0.101 C3 C4 #7 C5 20 20 3 4 85.567 -3.394 0.002 -0.008 0.437 C5 C4 #7 C3 3 20 20 4 85.567 -3.394 0.004 -0.022 0.607 H3 C4 #7 H4 5 20 5 0 110.009 0.902 0.000 0.000 0.182 H4 C4 #7 H3 5 20 5 0 110.009 0.902 -0.001 0.000 0.182 H3 C4 #7 C5 5 20 3 0 113.457 0.468 0.000 0.000 0.171 C5 C4 #7 H3 3 20 5 0 113.457 0.468 0.004 0.000 -0.049 H4 C4 #7 C5 5 20 3 0 114.402 1.413 -0.001 -0.001 0.171 C5 C4 #7 H4 3 20 5 0 114.402 1.413 0.004 -0.001 -0.049 C4 C5 #10 N1 20 3 10 4 92.265 -0.459 0.004 -0.001 0.300 N1 C5 #10 C4 10 3 20 4 92.265 -0.459 0.002 -0.001 0.300 C4 C5 #10 O3 20 3 7 0 136.927 7.435 0.004 -0.014 -0.181 O3 C5 #10 C4 7 3 20 0 136.927 7.435 -0.015 -0.247 0.865 N1 C5 #10 O3 10 3 7 0 130.318 3.166 0.002 0.005 0.353 O3 C5 #10 N1 7 3 10 0 130.318 3.166 -0.015 -0.094 0.771 C2 C6 #11 O4 1 3 7 0 124.476 0.066 0.031 0.001 0.154 O4 C6 #11 C2 7 3 1 0 124.476 0.066 -0.001 0.000 0.856 C2 C6 #11 O5 1 3 6 0 114.938 5.222 0.031 0.135 0.338 O5 C6 #11 C2 6 3 1 0 114.938 5.222 -0.011 -0.102 0.732 O4 C6 #11 O5 7 3 6 0 120.530 -3.895 -0.001 0.004 0.578 O5 C6 #11 O4 6 3 7 0 120.530 -3.895 -0.011 0.051 0.494 C1 C7 #12 H5 1 1 5 0 111.744 1.195 0.031 0.021 0.227 H5 C7 #12 C1 5 1 1 0 111.744 1.195 0.002 0.001 0.070 C1 C7 #12 H6 1 1 5 0 111.312 0.763 0.031 0.013 0.227 H6 C7 #12 C1 5 1 1 0 111.312 0.763 0.002 0.000 0.070 C1 C7 #12 H7 1 1 5 0 111.928 1.379 0.031 0.024 0.227 H7 C7 #12 C1 5 1 1 0 111.928 1.379 0.002 0.000 0.070 H5 C7 #12 H6 5 1 5 0 107.667 -1.169 0.002 -0.001 0.115 H6 C7 #12 H5 5 1 5 0 107.667 -1.169 0.002 -0.001 0.115 H5 C7 #12 H7 5 1 5 0 106.458 -2.378 0.002 -0.002 0.115 H7 C7 #12 H5 5 1 5 0 106.458 -2.378 0.002 -0.001 0.115 H6 C7 #12 H7 5 1 5 0 107.463 -1.373 0.002 -0.001 0.115 H7 C7 #12 H6 5 1 5 0 107.463 -1.373 0.002 -0.001 0.115 C1 C8 #16 H8 1 1 5 0 110.610 0.061 0.029 0.001 0.227 H8 C8 #16 C1 5 1 1 0 110.610 0.061 0.004 0.000 0.070 C1 C8 #16 H9 1 1 5 0 111.585 1.036 0.029 0.017 0.227 H9 C8 #16 C1 5 1 1 0 111.585 1.036 0.004 0.001 0.070 C1 C8 #16 N2 1 1 39 0 114.974 5.804 0.029 0.060 0.144 N2 C8 #16 C1 39 1 1 0 114.974 5.804 0.002 0.014 0.595 H8 C8 #16 H9 5 1 5 0 106.204 -2.632 0.004 -0.003 0.115 H9 C8 #16 H8 5 1 5 0 106.204 -2.632 0.004 -0.003 0.115 H8 C8 #16 N2 5 1 39 0 106.343 0.044 0.004 0.000 0.092 N2 C8 #16 H8 39 1 5 0 106.343 0.044 0.002 0.000 0.607 H9 C8 #16 N2 5 1 39 0 106.606 0.307 0.004 0.000 0.092 N2 C8 #16 H9 39 1 5 0 106.606 0.307 0.002 0.001 0.607 H10 C9 #19 C10 5 64 63 0 128.804 2.634 0.000 0.000 0.086 C10 C9 #19 H10 63 64 5 0 128.804 2.634 -0.003 -0.007 0.345 H10 C9 #19 N4 5 64 66 0 121.709 1.231 0.000 0.000 0.113 N4 C9 #19 H10 66 64 5 0 121.709 1.231 -0.003 -0.004 0.452 C10 C9 #19 N4 63 64 66 0 109.486 -2.135 -0.003 0.003 0.171 N4 C9 #19 C10 66 64 63 0 109.486 -2.135 -0.003 0.001 0.078 C9 C10 #21 H11 64 63 5 0 132.733 1.012 -0.003 -0.003 0.370 H11 C10 #21 C9 5 63 64 0 132.733 1.012 0.000 0.000 0.055 C9 C10 #21 N2 64 63 39 0 103.645 -3.610 -0.003 0.012 0.409 N2 C10 #21 C9 39 63 64 0 103.645 -3.610 -0.004 0.014 0.422 H11 C10 #21 N2 5 63 39 0 123.612 2.485 0.000 0.000 0.009 N2 C10 #21 H11 39 63 5 0 123.612 2.485 -0.004 -0.015 0.654 C2 N1 #23 C3 1 10 20 0 118.708 -0.971 0.033 -0.024 0.300 C3 N1 #23 C2 20 10 1 0 118.708 -0.971 0.032 -0.023 0.300 C2 N1 #23 C5 1 10 3 0 118.037 -1.563 0.033 0.003 -0.021 C5 N1 #23 C2 3 10 1 0 118.037 -1.563 0.002 -0.003 0.340 C3 N1 #23 C5 20 10 3 4 93.288 -0.061 0.032 -0.001 0.300 C5 N1 #23 C3 3 10 20 4 93.288 -0.061 0.002 0.000 0.300 C8 N2 #24 C10 1 39 63 0 128.540 5.160 0.002 0.006 0.313 C10 N2 #24 C8 63 39 1 0 128.540 5.160 -0.004 -0.024 0.500 C8 N2 #24 N3 1 39 65 0 119.920 1.871 0.002 0.002 0.300 N3 N2 #24 C8 65 39 1 0 119.920 1.871 0.004 0.005 0.300 C10 N2 #24 N3 63 39 65 0 111.459 -0.628 -0.004 0.004 0.741 N3 N2 #24 C10 65 39 63 0 111.459 -0.628 0.004 -0.003 0.506 N2 N3 #25 N4 39 65 66 0 107.393 1.033 0.004 0.004 0.397 N4 N3 #25 N2 66 65 39 0 107.393 1.033 0.003 0.002 0.258 C9 N4 #26 N3 64 66 65 0 107.978 0.320 -0.003 0.000 -0.149 N3 N4 #26 C9 65 66 64 0 107.978 0.320 0.003 0.001 0.383 C6 O5 #31 H12 3 6 24 0 105.371 -6.577 -0.011 0.038 0.215 H12 O5 #31 C6 24 6 3 0 105.371 -6.577 0.000 0.000 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5271 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 C5 N1 O3 #29 20 3 10 7 -5.395 0.082 0.129 C4 C5 O3 N1 #23 20 3 7 10 7.906 0.177 0.129 N1 C5 O3 C4 #7 10 3 7 20 -7.077 0.142 0.129 C2 C6 O4 O5 #31 1 3 7 6 2.467 0.019 0.141 C2 C6 O5 O4 #30 1 3 6 7 -2.243 0.016 0.141 O4 C6 O5 C2 #3 7 3 6 1 2.361 0.017 0.141 H10 C9 C10 N4 #26 5 64 63 66 0.186 0.000 0.043 H10 C9 N4 C10 #21 5 64 66 63 -0.171 0.000 0.043 C10 C9 N4 H10 #20 63 64 66 5 0.154 0.000 0.043 C9 C10 H11 N2 #24 64 63 5 39 -1.042 0.000 0.019 C9 C10 N2 H11 #22 64 63 39 5 0.787 0.000 0.019 H11 C10 N2 C9 #19 5 63 39 64 -0.919 0.000 0.019 C2 N1 C3 C5 #10 1 10 20 3 55.235 -1.338 -0.020 C2 N1 C5 C3 #5 1 10 3 20 -54.718 -1.313 -0.020 C3 N1 C5 C2 #3 20 10 3 1 46.196 -0.936 -0.020 C8 N2 C10 N3 #25 1 39 63 65 -3.102 0.004 0.020 C8 N2 N3 C10 #21 1 39 65 63 2.799 0.003 0.020 C10 N2 N3 C8 #16 63 39 65 1 -2.606 0.003 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -3.1220 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 C2 #3 H1 18 1 1 5 0 -79.838 0.074 0.000 0.000 0.300 S1 C1 #2 C2 #3 C6 18 1 1 3 0 162.356 0.060 0.000 0.000 0.300 S1 C1 #2 C2 #3 N1 18 1 1 10 5 36.226 0.411 0.200 -0.800 1.500 S1 C1 #2 C7 #12 H5 18 1 1 5 0 -62.327 0.001 0.000 0.000 0.300 S1 C1 #2 C7 #12 H6 18 1 1 5 0 177.256 0.002 0.000 0.000 0.300 S1 C1 #2 C7 #12 H7 18 1 1 5 0 56.972 0.002 0.000 0.000 0.300 S1 C1 #2 C8 #16 H8 18 1 1 5 0 173.739 0.008 0.000 0.000 0.300 S1 C1 #2 C8 #16 H9 18 1 1 5 0 55.744 0.004 0.000 0.000 0.300 S1 C1 #2 C8 #16 N2 18 1 1 39 0 -65.811 0.007 0.000 0.000 0.300 S1 C3 #5 C4 #7 H3 18 20 20 5 0 151.213 0.094 0.000 0.000 0.200 S1 C3 #5 C4 #7 H4 18 20 20 5 0 20.192 0.149 0.000 0.000 0.200 S1 C3 #5 C4 #7 C5 18 20 20 3 0 -94.907 0.125 0.000 0.000 0.200 S1 C3 #5 N1 #23 C2 18 20 10 1 5 -10.967 0.000 0.000 0.000 0.000 S1 C3 #5 N1 #23 C5 18 20 10 3 0 113.662 0.000 0.000 0.000 0.000 C1 S1 #1 C3 #5 H2 1 18 20 5 0 -90.862 0.059 0.000 0.000 0.112 C1 S1 #1 C3 #5 C4 1 18 20 20 0 123.495 0.111 0.000 0.000 0.112 C1 S1 #1 C3 #5 N1 1 18 20 10 5 29.513 0.057 0.000 0.000 0.112 C1 C2 #3 C6 #11 O4 1 1 3 7 0 61.150 0.718 0.825 0.139 0.325 C1 C2 #3 C6 #11 O5 1 1 3 6 0 -116.129 -0.101 -0.117 -0.333 0.202 C1 C2 #3 N1 #23 C3 1 1 10 20 5 -17.758 0.000 0.000 0.000 0.000 C1 C2 #3 N1 #23 C5 1 1 10 3 0 -129.210 1.122 -1.027 0.694 0.948 C1 C8 #16 N2 #24 C10 1 1 39 63 0 97.419 -0.117 0.000 -0.080 -0.056 C1 C8 #16 N2 #24 N3 1 1 39 65 0 -86.160 0.000 0.000 0.000 0.000 C2 C1 #2 S1 #1 C3 1 1 18 20 5 -39.300 0.030 0.000 0.000 0.112 C2 C1 #2 S1 #1 O1 1 1 18 32 0 -153.037 0.042 0.000 0.000 0.100 C2 C1 #2 S1 #1 O2 1 1 18 32 0 74.078 0.013 0.000 0.000 0.100 C2 C1 #2 C7 #12 H5 1 1 1 5 0 48.049 0.210 0.639 -0.630 0.264 C2 C1 #2 C7 #12 H6 1 1 1 5 0 -72.369 -0.129 0.639 -0.630 0.264 C2 C1 #2 C7 #12 H7 1 1 1 5 0 167.348 0.005 0.639 -0.630 0.264 C2 C1 #2 C8 #16 H8 1 1 1 5 0 64.159 -0.048 0.639 -0.630 0.264 C2 C1 #2 C8 #16 H9 1 1 1 5 0 -53.836 0.104 0.639 -0.630 0.264 C2 C1 #2 C8 #16 N2 1 1 1 39 0 -175.391 0.004 0.000 0.000 0.300 C2 C6 #11 O5 #31 H12 1 3 6 24 0 -178.278 0.003 -1.166 5.078 -0.545 C2 N1 #23 C3 #5 H2 1 10 20 5 0 110.408 0.000 0.000 0.000 0.000 C2 N1 #23 C3 #5 C4 1 10 20 20 0 -131.489 0.000 0.000 0.000 0.000 C2 N1 #23 C5 #10 C4 1 10 3 20 0 131.983 3.315 0.000 6.000 0.000 C2 N1 #23 C5 #10 O3 1 10 3 7 0 -40.934 2.388 -0.319 6.294 -0.147 H1 C2 #3 C1 #2 C7 5 1 1 1 0 163.587 0.009 0.639 -0.630 0.264 H1 C2 #3 C1 #2 C8 5 1 1 1 0 36.220 0.447 0.639 -0.630 0.264 H1 C2 #3 C6 #11 O4 5 1 3 7 0 -59.342 -0.544 0.659 -1.407 0.308 H1 C2 #3 C6 #11 O5 5 1 3 6 0 123.379 -0.108 0.000 -0.624 0.330 H1 C2 #3 N1 #23 C3 5 1 10 20 0 100.456 0.228 0.000 0.000 0.300 H1 C2 #3 N1 #23 C5 5 1 10 3 0 -10.996 -2.011 -2.099 1.363 0.021 C3 S1 #1 C1 #2 C7 20 18 1 1 0 79.006 0.023 0.000 0.000 0.100 C3 S1 #1 C1 #2 C8 20 18 1 1 0 -155.836 0.035 0.000 0.000 0.100 C3 C4 #7 C5 #10 N1 20 20 3 10 4 -6.663 -0.291 0.000 0.000 -0.300 C3 C4 #7 C5 #10 O3 20 20 3 7 0 165.425 0.000 0.000 0.000 0.000 C3 N1 #23 C2 #3 C6 20 10 1 3 0 -143.691 0.199 0.000 0.000 0.300 C3 N1 #23 C5 #10 C4 20 10 3 20 4 6.835 0.085 0.000 6.000 0.000 C3 N1 #23 C5 #10 O3 20 10 3 7 0 -166.082 0.347 0.000 6.000 0.000 H2 C3 #5 S1 #1 O1 5 20 18 32 0 22.795 0.077 0.000 0.000 0.112 H2 C3 #5 S1 #1 O2 5 20 18 32 0 157.791 0.034 0.000 0.000 0.112 H2 C3 #5 C4 #7 H3 5 20 20 5 0 6.481 0.412 0.000 0.000 0.424 H2 C3 #5 C4 #7 H4 5 20 20 5 0 -124.541 0.418 0.000 0.000 0.424 H2 C3 #5 C4 #7 C5 5 20 20 3 0 120.361 0.083 0.000 0.000 0.083 H2 C3 #5 N1 #23 C5 5 20 10 3 0 -124.963 0.000 0.000 0.000 0.000 C4 C3 #5 S1 #1 O1 20 20 18 32 0 -122.847 0.111 0.000 0.000 0.112 C4 C3 #5 S1 #1 O2 20 20 18 32 0 12.149 0.101 0.000 0.000 0.112 C4 C3 #5 N1 #23 C5 20 20 10 3 4 -6.861 0.000 0.000 0.000 0.000 H3 C4 #7 C3 #5 N1 5 20 20 10 0 -107.745 0.180 0.000 0.000 0.200 H3 C4 #7 C5 #10 N1 5 20 3 10 0 108.954 -0.276 0.000 0.000 -0.300 H3 C4 #7 C5 #10 O3 5 20 3 7 0 -78.958 -0.030 0.000 0.000 -0.131 H4 C4 #7 C3 #5 N1 5 20 20 10 0 121.234 0.200 0.000 0.000 0.200 H4 C4 #7 C5 #10 N1 5 20 3 10 0 -123.714 -0.297 0.000 0.000 -0.300 H4 C4 #7 C5 #10 O3 5 20 3 7 0 48.373 -0.012 0.000 0.000 -0.131 C5 C4 #7 C3 #5 N1 3 20 20 10 4 6.135 0.000 0.000 0.000 0.000 C5 N1 #23 C2 #3 C6 3 10 1 3 0 104.857 0.061 3.100 -2.529 1.494 C6 C2 #3 C1 #2 C7 3 1 1 1 0 45.781 -0.005 0.066 -0.156 0.143 C6 C2 #3 C1 #2 C8 3 1 1 1 0 -81.586 -0.074 0.066 -0.156 0.143 C7 C1 #2 S1 #1 O1 1 1 18 32 0 -34.731 0.038 0.000 0.000 0.100 C7 C1 #2 S1 #1 O2 1 1 18 32 0 -167.616 0.010 0.000 0.000 0.100 C7 C1 #2 C2 #3 N1 1 1 1 10 0 -80.348 0.077 0.000 0.000 0.300 C7 C1 #2 C8 #16 H8 1 1 1 5 0 -62.835 -0.032 0.639 -0.630 0.264 C7 C1 #2 C8 #16 H9 1 1 1 5 0 179.170 0.000 0.639 -0.630 0.264 C7 C1 #2 C8 #16 N2 1 1 1 39 0 57.615 0.001 0.000 0.000 0.300 H5 C7 #12 C1 #2 C8 5 1 1 1 0 174.195 0.001 0.639 -0.630 0.264 H6 C7 #12 C1 #2 C8 5 1 1 1 0 53.778 0.105 0.639 -0.630 0.264 H7 C7 #12 C1 #2 C8 5 1 1 1 0 -66.506 -0.075 0.639 -0.630 0.264 C8 C1 #2 S1 #1 O1 1 1 18 32 0 90.428 0.051 0.000 0.000 0.100 C8 C1 #2 S1 #1 O2 1 1 18 32 0 -42.457 0.020 0.000 0.000 0.100 C8 C1 #2 C2 #3 N1 1 1 1 10 0 152.285 0.132 0.000 0.000 0.300 C8 N2 #24 C10 #21 C9 1 39 63 64 0 178.614 0.002 0.000 4.000 0.000 C8 N2 #24 C10 #21 H11 1 39 63 5 0 -2.331 0.007 0.000 4.000 0.000 C8 N2 #24 N3 #25 N4 1 39 65 66 0 -178.957 0.001 0.000 4.000 0.000 H8 C8 #16 N2 #24 C10 5 1 39 63 0 -139.813 -0.085 0.000 0.000 -0.113 H8 C8 #16 N2 #24 N3 5 1 39 65 0 36.608 0.000 0.000 0.000 0.000 H9 C8 #16 N2 #24 C10 5 1 39 63 0 -26.802 -0.066 0.000 0.000 -0.113 H9 C8 #16 N2 #24 N3 5 1 39 65 0 149.619 0.000 0.000 0.000 0.000 C9 C10 #21 N2 #24 N3 64 63 39 65 0 1.947 0.005 0.000 4.000 0.000 C9 N4 #26 N3 #25 N2 64 66 65 39 0 1.109 0.003 0.000 7.000 0.000 H10 C9 #19 C10 #21 H11 5 64 63 5 0 0.052 0.000 0.000 7.000 0.000 H10 C9 #19 C10 #21 N2 5 64 63 39 0 178.980 0.002 0.000 7.000 0.000 H10 C9 #19 N4 #26 N3 5 64 66 65 0 179.912 0.000 0.000 7.000 0.000 C10 C9 #19 N4 #26 N3 63 64 66 65 0 0.093 0.000 0.000 7.000 0.000 C10 N2 #24 N3 #25 N4 63 39 65 66 0 -1.965 0.005 0.000 4.000 0.000 H11 C10 #21 C9 #19 N4 5 63 64 66 0 179.854 0.000 0.000 7.000 0.000 H11 C10 #21 N2 #24 N3 5 63 39 65 0 -178.998 0.001 0.000 4.000 0.000 N1 C2 #3 C6 #11 O4 10 1 3 7 0 -175.999 0.037 0.338 2.772 2.145 N1 C2 #3 C6 #11 O5 10 1 3 6 0 6.721 0.296 0.000 0.400 0.300 N1 C3 #5 S1 #1 O1 10 20 18 32 0 143.171 0.076 0.000 0.000 0.112 N1 C3 #5 S1 #1 O2 10 20 18 32 0 -81.833 0.033 0.000 0.000 0.112 N2 C10 #21 C9 #19 N4 39 63 64 66 0 -1.218 0.003 0.000 7.000 0.000 O4 C6 #11 O5 #31 H12 7 3 6 24 0 4.326 1.637 1.662 6.152 -0.058 TOTAL TORSION STRAIN ENERGY = 10.4104 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -80.888 15.100 54.052 -38.952 -97.829 1.841 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #4 S1 #1 2.937 0.282 0.722 -0.440 0.000 3.643 0.054 C3 #5 H1 #4 3.094 0.030 0.180 -0.150 0.000 3.599 0.028 H2 #6 C1 #2 3.197 0.001 0.122 -0.121 0.000 3.599 0.028 H2 #6 C2 #3 3.226 -0.005 0.110 -0.115 0.000 3.599 0.028 C4 #7 C1 #2 3.906 -0.068 0.075 -0.143 0.351 3.938 0.068 C4 #7 C2 #3 3.346 0.107 0.498 -0.391 1.404 3.938 0.068 C4 #7 H1 #4 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028 H3 #8 S1 #1 3.805 -0.051 0.031 -0.082 0.000 3.643 0.054 H3 #8 H2 #6 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H4 #9 S1 #1 3.007 0.177 0.554 -0.377 0.000 3.643 0.054 H4 #9 H2 #6 3.044 -0.021 0.016 -0.037 0.000 2.970 0.022 C5 #10 S1 #1 3.242 0.606 1.645 -1.039 47.835 3.990 0.135 C5 #10 C1 #2 3.539 -0.007 0.276 -0.283 4.213 3.961 0.068 C5 #10 H1 #4 2.447 1.447 2.149 -0.701 0.000 3.633 0.027 C5 #10 H2 #6 2.901 0.169 0.405 -0.236 0.000 3.633 0.027 C6 #11 S1 #1 3.998 -0.135 0.132 -0.266 44.430 3.990 0.135 C6 #11 C3 #5 3.792 -0.062 0.118 -0.180 13.841 3.961 0.068 C6 #11 C4 #7 4.566 -0.043 0.011 -0.053 2.513 3.961 0.068 C6 #11 C5 #10 3.418 0.078 0.445 -0.368 27.308 3.984 0.068 C7 #12 H1 #4 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 C7 #12 C3 #5 3.274 0.189 0.639 -0.450 0.000 3.938 0.068 C7 #12 H2 #6 3.272 -0.012 0.092 -0.104 0.000 3.599 0.028 C7 #12 C5 #10 4.480 -0.047 0.014 -0.060 0.000 3.961 0.068 C7 #12 C6 #11 2.940 1.210 2.144 -0.934 0.000 3.961 0.068 H5 #13 S1 #1 2.989 0.202 0.594 -0.393 0.000 3.643 0.054 H5 #13 C2 #3 2.745 0.348 0.672 -0.325 0.000 3.599 0.028 H5 #13 C3 #5 2.900 0.147 0.374 -0.228 0.000 3.599 0.028 H5 #13 H2 #6 2.603 0.008 0.110 -0.102 0.000 2.970 0.022 H5 #13 C6 #11 3.055 0.058 0.227 -0.169 0.000 3.633 0.027 H6 #14 S1 #1 3.741 -0.053 0.039 -0.091 0.000 3.643 0.054 H6 #14 C2 #3 2.926 0.124 0.340 -0.215 0.000 3.599 0.028 H6 #14 C6 #11 2.755 0.369 0.699 -0.330 0.000 3.633 0.027 H7 #15 S1 #1 2.944 0.270 0.702 -0.433 0.000 3.643 0.054 H7 #15 C2 #3 3.510 -0.028 0.039 -0.066 0.000 3.599 0.028 H7 #15 C3 #5 3.773 -0.026 0.015 -0.041 0.000 3.599 0.028 C8 #16 H1 #4 2.611 0.662 1.110 -0.447 0.000 3.599 0.028 C8 #16 C3 #5 4.050 -0.066 0.047 -0.113 5.031 3.938 0.068 C8 #16 C6 #11 3.263 0.230 0.708 -0.477 12.661 3.961 0.068 C8 #16 H5 #13 3.518 -0.028 0.037 -0.065 0.000 3.599 0.028 C8 #16 H6 #14 2.788 0.278 0.572 -0.294 0.000 3.599 0.028 C8 #16 H7 #15 2.895 0.152 0.382 -0.231 0.000 3.599 0.028 H8 #17 S1 #1 3.735 -0.053 0.039 -0.092 0.000 3.643 0.054 H8 #17 C2 #3 2.818 0.237 0.512 -0.274 0.000 3.599 0.028 H8 #17 H1 #4 2.896 -0.021 0.030 -0.051 0.000 2.970 0.022 H8 #17 C6 #11 3.010 0.083 0.269 -0.186 0.000 3.633 0.027 H8 #17 C7 #12 2.847 0.202 0.459 -0.257 0.000 3.599 0.028 H8 #17 H6 #14 2.631 0.002 0.097 -0.095 0.000 2.970 0.022 H9 #18 S1 #1 2.929 0.296 0.743 -0.447 0.000 3.643 0.054 H9 #18 C2 #3 2.751 0.338 0.658 -0.320 0.000 3.599 0.028 H9 #18 H1 #4 2.378 0.126 0.308 -0.182 0.000 2.970 0.022 H9 #18 C6 #11 3.651 -0.027 0.026 -0.053 0.000 3.633 0.027 H9 #18 C7 #12 3.521 -0.028 0.037 -0.065 0.000 3.599 0.028 C9 #19 S1 #1 4.612 -0.094 0.029 -0.123 6.026 4.100 0.133 C9 #19 C1 #2 4.471 -0.052 0.020 -0.072 0.597 4.075 0.067 C9 #19 C8 #16 3.573 0.025 0.338 -0.313 1.356 4.075 0.067 C9 #19 H9 #18 3.905 -0.024 0.017 -0.041 0.000 3.793 0.025 C10 #21 S1 #1 3.549 0.108 0.791 -0.683 -30.496 4.100 0.133 C10 #21 C1 #2 3.481 0.089 0.460 -0.371 -2.238 4.075 0.067 C10 #21 C7 #12 4.136 -0.066 0.055 -0.121 0.000 4.075 0.067 C10 #21 H7 #15 3.742 -0.024 0.029 -0.054 0.000 3.793 0.025 C10 #21 H8 #17 3.275 0.022 0.150 -0.128 0.000 3.793 0.025 C10 #21 H9 #18 2.653 0.875 1.369 -0.494 0.000 3.793 0.025 H11 #22 S1 #1 3.390 -0.039 0.134 -0.173 15.868 3.643 0.054 H11 #22 C1 #2 3.714 -0.027 0.019 -0.046 1.392 3.599 0.028 H11 #22 C8 #16 2.869 0.177 0.421 -0.244 3.271 3.599 0.028 H11 #22 H9 #18 2.603 0.008 0.110 -0.102 0.000 2.970 0.022 H11 #22 H10 #20 2.784 -0.017 0.049 -0.066 1.977 2.970 0.022 N1 #23 H3 #8 2.805 0.230 0.510 -0.280 0.000 3.563 0.030 N1 #23 H4 #9 2.922 0.111 0.327 -0.216 0.000 3.563 0.030 N1 #23 C7 #12 3.150 0.375 0.948 -0.573 0.000 3.914 0.070 N1 #23 H5 #13 2.845 0.182 0.438 -0.256 0.000 3.563 0.030 N1 #23 H6 #14 3.777 -0.027 0.014 -0.041 0.000 3.563 0.030 N1 #23 C8 #16 3.740 -0.064 0.124 -0.188 -9.828 3.914 0.070 N2 #24 S1 #1 3.239 0.637 1.715 -1.078 26.058 3.990 0.139 N2 #24 C2 #3 3.851 -0.068 0.100 -0.168 7.239 3.961 0.070 N2 #24 C6 #11 4.586 -0.044 0.011 -0.055 14.822 3.984 0.070 N2 #24 C7 #12 3.048 0.764 1.527 -0.763 0.000 3.961 0.070 N2 #24 H6 #14 3.313 -0.014 0.090 -0.103 0.000 3.633 0.028 N2 #24 H7 #15 2.832 0.257 0.542 -0.285 0.000 3.633 0.028 N2 #24 H10 #20 3.210 0.005 0.132 -0.127 3.598 3.633 0.028 N3 #25 S1 #1 4.227 -0.119 0.057 -0.176 -35.562 3.945 0.138 N3 #25 C1 #2 3.275 0.168 0.613 -0.445 -3.294 3.914 0.070 N3 #25 C7 #12 3.192 0.292 0.817 -0.525 0.000 3.914 0.070 N3 #25 H6 #14 3.159 0.002 0.132 -0.130 0.000 3.563 0.030 N3 #25 H7 #15 2.751 0.311 0.629 -0.318 0.000 3.563 0.030 N3 #25 H8 #17 2.525 0.918 1.468 -0.550 0.000 3.563 0.030 N3 #25 H9 #18 3.236 -0.012 0.099 -0.111 0.000 3.563 0.030 N3 #25 H10 #20 3.201 -0.006 0.113 -0.120 -4.804 3.563 0.030 N3 #25 H11 #22 3.259 -0.015 0.091 -0.106 -4.719 3.563 0.030 N4 #26 C1 #2 4.369 -0.043 0.011 -0.053 -1.796 3.795 0.067 N4 #26 C7 #12 4.265 -0.048 0.015 -0.063 0.000 3.795 0.067 N4 #26 H7 #15 3.579 -0.030 0.015 -0.045 0.000 3.368 0.034 N4 #26 C8 #16 3.521 -0.047 0.172 -0.220 -4.050 3.795 0.067 N4 #26 H11 #22 3.301 -0.033 0.043 -0.077 -2.533 3.368 0.034 O1 #27 C2 #3 3.807 -0.069 0.066 -0.135 -15.157 3.795 0.069 O1 #27 H2 #6 2.792 0.102 0.336 -0.233 0.000 3.368 0.034 O1 #27 C4 #7 3.860 -0.068 0.055 -0.123 -2.194 3.795 0.069 O1 #27 C7 #12 2.959 0.622 1.315 -0.693 0.000 3.795 0.069 O1 #27 H5 #13 3.159 -0.027 0.077 -0.105 0.000 3.368 0.034 O1 #27 H7 #15 2.617 0.326 0.680 -0.353 0.000 3.368 0.034 O1 #27 C8 #16 3.467 -0.035 0.214 -0.249 -11.765 3.795 0.069 O1 #27 C9 #19 4.163 -0.059 0.033 -0.092 -3.955 3.955 0.064 O1 #27 C10 #21 3.454 0.032 0.343 -0.311 18.579 3.955 0.064 O1 #27 H11 #22 3.474 -0.033 0.023 -0.056 -9.188 3.368 0.034 O1 #27 N1 #23 3.705 -0.072 0.089 -0.161 25.225 3.767 0.072 O1 #27 N2 #24 3.374 0.013 0.332 -0.319 -19.792 3.823 0.071 O1 #27 N3 #25 4.085 -0.060 0.025 -0.085 21.820 3.767 0.072 O2 #28 C2 #3 3.074 0.327 0.869 -0.542 -18.709 3.795 0.069 O2 #28 H1 #4 2.882 0.043 0.233 -0.190 0.000 3.368 0.034 O2 #28 H2 #6 3.587 -0.030 0.015 -0.046 0.000 3.368 0.034 O2 #28 C4 #7 3.080 0.317 0.853 -0.536 -2.742 3.795 0.069 O2 #28 H4 #9 2.737 0.154 0.419 -0.265 0.000 3.368 0.034 O2 #28 C5 #10 3.360 0.021 0.337 -0.316 -36.518 3.823 0.068 O2 #28 C7 #12 3.959 -0.065 0.040 -0.105 0.000 3.795 0.069 O2 #28 C8 #16 2.970 0.586 1.262 -0.676 -13.700 3.795 0.069 O2 #28 H9 #18 2.590 0.381 0.760 -0.379 0.000 3.368 0.034 O2 #28 C10 #21 3.458 0.030 0.338 -0.308 18.557 3.955 0.064 O2 #28 H11 #22 2.892 0.038 0.224 -0.186 -11.006 3.368 0.034 O2 #28 N1 #23 3.164 0.157 0.606 -0.449 29.473 3.767 0.072 O2 #28 N2 #24 3.485 -0.034 0.225 -0.259 -19.172 3.823 0.071 O3 #29 S1 #1 4.221 -0.096 0.031 -0.127 -48.558 3.784 0.130 O3 #29 C1 #2 4.293 -0.043 0.011 -0.054 -4.585 3.747 0.067 O3 #29 C2 #3 2.967 0.469 1.074 -0.605 -16.991 3.747 0.067 O3 #29 H1 #4 2.617 0.226 0.539 -0.314 0.000 3.280 0.036 O3 #29 C3 #5 3.273 0.033 0.354 -0.321 -13.843 3.747 0.067 O3 #29 H3 #8 3.082 -0.029 0.079 -0.109 0.000 3.280 0.036 O3 #29 H4 #9 2.966 -0.012 0.127 -0.139 0.000 3.280 0.036 O3 #29 C6 #11 3.655 -0.063 0.099 -0.163 -33.671 3.776 0.066 O3 #29 O2 #28 4.059 -0.050 0.014 -0.064 29.945 3.559 0.076 O4 #30 C1 #2 3.099 0.207 0.664 -0.457 -4.742 3.747 0.067 O4 #30 H1 #4 2.708 0.117 0.368 -0.251 0.000 3.280 0.036 O4 #30 C7 #12 3.414 -0.031 0.213 -0.244 0.000 3.747 0.067 O4 #30 H6 #14 2.890 0.009 0.173 -0.165 0.000 3.280 0.036 O4 #30 C8 #16 3.265 0.038 0.363 -0.326 -14.592 3.747 0.067 O4 #30 H8 #17 2.621 0.220 0.531 -0.310 0.000 3.280 0.036 O4 #30 N1 #23 3.657 -0.070 0.086 -0.156 22.407 3.717 0.070 O5 #31 C1 #2 3.506 -0.049 0.170 -0.218 -4.789 3.771 0.068 O5 #31 H1 #4 3.116 -0.028 0.080 -0.108 0.000 3.325 0.035 O5 #31 C3 #5 3.992 -0.061 0.032 -0.093 -17.301 3.771 0.068 O5 #31 C5 #10 3.526 -0.047 0.171 -0.218 -34.826 3.799 0.067 O5 #31 C7 #12 3.518 -0.051 0.163 -0.214 0.000 3.771 0.068 O5 #31 H5 #13 3.210 -0.034 0.055 -0.089 0.000 3.325 0.035 O5 #31 H6 #14 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035 O5 #31 N1 #23 2.683 1.928 3.152 -1.223 34.663 3.742 0.071 O5 #31 O3 #29 3.771 -0.066 0.032 -0.098 32.198 3.526 0.076 H12 #32 C2 #3 3.234 -0.033 0.039 -0.072 13.694 3.276 0.033 H12 #32 O4 #30 2.229 -0.009 0.060 -0.069 -31.151 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: PROPYNYL TOSYLATE 981051419 New Structure Name/Conformational Index: KOHVEI RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO3 O1 #2 OSO2 O2 #3 O2S O3 #4 O2S C1 #5 CR C2 #6 CSP C3 #7 CSP C4 #8 CR C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 6 O2 #3 32 O3 #4 32 C1 #5 1 C2 #6 4 C3 #7 4 C4 #8 1 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.493 O1 #2 -0.227 O2 #3 -0.650 O3 #4 -0.650 C1 #5 0.200 C2 #6 -0.200 C3 #7 0.043 C4 #8 0.143 C5 #9 -0.009 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.143 C9 #13 -0.150 C10 #14 -0.150 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 47.44505 Bond Stretching 1.53570 Angle Bending 2.20556 Out-of-Plane Bending 0.01191 Stretch-Bend 0.40571 Bond Torsion Rotatable Bonds -5.11231 Ring Bonds 0.03596 Total Torsion -5.07635 Nonbonded vdW Repulsion 38.02570 vdW Attraction -20.33290 Net vdW 17.69280 Electrostatic 30.66972 RMS gradient = 3.24E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 6 0 1.635 1.630 0.005 0.010 5.326 S1 #1 O2 #3 18 32 0 1.452 1.450 0.002 0.004 10.748 S1 #1 O3 #4 18 32 0 1.452 1.450 0.002 0.002 10.748 S1 #1 C5 #9 18 37 0 1.783 1.770 0.013 0.041 3.281 O1 #2 C3 #7 6 4 0 1.330 1.328 0.002 0.002 7.193 C1 #5 C2 #6 1 4 0 1.462 1.459 0.003 0.004 4.707 C1 #5 H1 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #5 H2 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #5 H3 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 C3 #7 4 4 0 1.200 1.200 0.000 0.000 15.206 C4 #8 C8 #12 1 37 0 1.501 1.486 0.015 0.080 4.957 C4 #8 H8 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #8 H9 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #8 H10 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #9 C6 #10 37 37 0 1.397 1.374 0.023 0.211 5.573 C5 #9 C10 #14 37 37 0 1.397 1.374 0.023 0.196 5.573 C6 #10 C7 #11 37 37 0 1.395 1.374 0.021 0.177 5.573 C6 #10 H4 #18 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #11 C8 #12 37 37 0 1.402 1.374 0.028 0.297 5.573 C7 #11 H5 #19 37 5 0 1.088 1.084 0.004 0.007 5.306 C8 #12 C9 #13 37 37 0 1.402 1.374 0.028 0.300 5.573 C9 #13 C10 #14 37 37 0 1.396 1.374 0.022 0.181 5.573 C9 #13 H6 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C10 #14 H7 #21 37 5 0 1.088 1.084 0.004 0.006 5.306 TOTAL BOND STRAIN ENERGY = 1.5357 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 6 18 32 0 109.242 108.063 1.179 0.056 1.837 O1 S1 #1 O3 6 18 32 0 108.108 108.063 0.045 0.000 1.837 O1 S1 #1 C5 6 18 37 0 104.153 102.229 1.924 0.122 1.528 O2 S1 #1 O3 32 18 32 0 120.203 120.924 -0.721 0.018 1.569 O2 S1 #1 C5 32 18 37 0 107.714 105.280 2.434 0.191 1.497 O3 S1 #1 C5 32 18 37 0 106.247 105.280 0.967 0.031 1.497 S1 O1 #2 C3 18 6 4 0 117.788 115.233 2.555 0.200 1.423 C2 C1 #5 H1 4 1 5 0 110.808 111.417 -0.609 0.005 0.615 C2 C1 #5 H2 4 1 5 0 110.839 111.417 -0.578 0.005 0.615 C2 C1 #5 H3 4 1 5 0 110.839 111.417 -0.578 0.005 0.615 H1 C1 #5 H2 5 1 5 0 108.076 108.836 -0.760 0.007 0.516 H1 C1 #5 H3 5 1 5 0 108.078 108.836 -0.758 0.007 0.516 H2 C1 #5 H3 5 1 5 0 108.086 108.836 -0.750 0.006 0.516 C1 C2 #6 C3 1 4 4 0 179.765 180.000 -0.235 0.001 0.423 O1 C3 #7 C2 6 4 4 0 179.522 180.000 -0.478 0.003 0.551 C8 C4 #8 H8 37 1 5 0 110.899 109.491 1.408 0.027 0.627 C8 C4 #8 H9 37 1 5 0 109.960 109.491 0.469 0.003 0.627 C8 C4 #8 H10 37 1 5 0 110.896 109.491 1.405 0.027 0.627 H8 C4 #8 H9 5 1 5 0 108.892 108.836 0.056 0.000 0.516 H8 C4 #8 H10 5 1 5 0 107.230 108.836 -1.606 0.030 0.516 H9 C4 #8 H10 5 1 5 0 108.888 108.836 0.052 0.000 0.516 S1 C5 #9 C6 18 37 37 0 118.937 113.991 4.946 0.533 1.029 S1 C5 #9 C10 18 37 37 0 120.190 113.991 6.199 0.829 1.029 C6 C5 #9 C10 37 37 37 0 120.871 119.977 0.894 0.012 0.669 C5 C6 #10 C7 37 37 37 0 119.406 119.977 -0.571 0.005 0.669 C5 C6 #10 H4 37 37 5 0 120.834 120.571 0.263 0.001 0.563 C7 C6 #10 H4 37 37 5 0 119.759 120.571 -0.812 0.008 0.563 C6 C7 #11 C8 37 37 37 0 120.442 119.977 0.465 0.003 0.669 C6 C7 #11 H5 37 37 5 0 119.308 120.571 -1.263 0.020 0.563 C8 C7 #11 H5 37 37 5 0 120.249 120.571 -0.322 0.001 0.563 C4 C8 #12 C7 1 37 37 0 120.273 120.419 -0.146 0.000 0.803 C4 C8 #12 C9 1 37 37 0 120.265 120.419 -0.154 0.000 0.803 C7 C8 #12 C9 37 37 37 0 119.420 119.977 -0.557 0.005 0.669 C8 C9 #13 C10 37 37 37 0 120.501 119.977 0.524 0.004 0.669 C8 C9 #13 H6 37 37 5 0 120.244 120.571 -0.327 0.001 0.563 C10 C9 #13 H6 37 37 5 0 119.255 120.571 -1.316 0.022 0.563 C5 C10 #14 C9 37 37 37 0 119.351 119.977 -0.626 0.006 0.669 C5 C10 #14 H7 37 37 5 0 121.056 120.571 0.485 0.003 0.563 C9 C10 #14 H7 37 37 5 0 119.593 120.571 -0.978 0.012 0.563 TOTAL ANGLE STRAIN ENERGY = 2.2056 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 6 18 32 0 109.242 1.179 0.005 0.002 0.123 O2 S1 #1 O1 32 18 6 0 109.242 1.179 0.002 0.003 0.369 O1 S1 #1 O3 6 18 32 0 108.108 0.045 0.005 0.000 0.123 O3 S1 #1 O1 32 18 6 0 108.108 0.045 0.002 0.000 0.369 O1 S1 #1 C5 6 18 37 0 104.153 1.924 0.005 0.007 0.300 C5 S1 #1 O1 37 18 6 0 104.153 1.924 0.013 0.019 0.300 O2 S1 #1 O3 32 18 32 0 120.203 -0.721 0.002 -0.002 0.404 O3 S1 #1 O2 32 18 32 0 120.203 -0.721 0.002 -0.001 0.404 O2 S1 #1 C5 32 18 37 0 107.714 2.434 0.002 0.004 0.300 C5 S1 #1 O2 37 18 32 0 107.714 2.434 0.013 0.024 0.300 O3 S1 #1 C5 32 18 37 0 106.247 0.967 0.002 0.001 0.300 C5 S1 #1 O3 37 18 32 0 106.247 0.967 0.013 0.010 0.300 S1 O1 #2 C3 18 6 4 0 117.788 2.555 0.005 0.016 0.500 C3 O1 #2 S1 4 6 18 0 117.788 2.555 0.002 0.004 0.300 C2 C1 #5 H1 4 1 5 0 110.808 -0.609 0.003 -0.002 0.300 H1 C1 #5 C2 5 1 4 0 110.808 -0.609 0.001 0.000 0.100 C2 C1 #5 H2 4 1 5 0 110.839 -0.578 0.003 -0.001 0.300 H2 C1 #5 C2 5 1 4 0 110.839 -0.578 0.001 0.000 0.100 C2 C1 #5 H3 4 1 5 0 110.839 -0.578 0.003 -0.001 0.300 H3 C1 #5 C2 5 1 4 0 110.839 -0.578 0.001 0.000 0.100 H1 C1 #5 H2 5 1 5 0 108.076 -0.760 0.001 0.000 0.115 H2 C1 #5 H1 5 1 5 0 108.076 -0.760 0.001 0.000 0.115 H1 C1 #5 H3 5 1 5 0 108.078 -0.758 0.001 0.000 0.115 H3 C1 #5 H1 5 1 5 0 108.078 -0.758 0.001 0.000 0.115 H2 C1 #5 H3 5 1 5 0 108.086 -0.750 0.001 0.000 0.115 H3 C1 #5 H2 5 1 5 0 108.086 -0.750 0.001 0.000 0.115 C8 C4 #8 H8 37 1 5 0 110.899 1.408 0.015 0.015 0.287 H8 C4 #8 C8 5 1 37 0 110.899 1.408 0.002 0.001 0.074 C8 C4 #8 H9 37 1 5 0 109.960 0.469 0.015 0.005 0.287 H9 C4 #8 C8 5 1 37 0 109.960 0.469 0.001 0.000 0.074 C8 C4 #8 H10 37 1 5 0 110.896 1.405 0.015 0.015 0.287 H10 C4 #8 C8 5 1 37 0 110.896 1.405 0.002 0.001 0.074 H8 C4 #8 H9 5 1 5 0 108.892 0.056 0.002 0.000 0.115 H9 C4 #8 H8 5 1 5 0 108.892 0.056 0.001 0.000 0.115 H8 C4 #8 H10 5 1 5 0 107.230 -1.606 0.002 -0.001 0.115 H10 C4 #8 H8 5 1 5 0 107.230 -1.606 0.002 -0.001 0.115 H9 C4 #8 H10 5 1 5 0 108.888 0.052 0.001 0.000 0.115 H10 C4 #8 H9 5 1 5 0 108.888 0.052 0.002 0.000 0.115 S1 C5 #9 C6 18 37 37 0 118.937 4.946 0.013 0.083 0.500 C6 C5 #9 S1 37 37 18 0 118.937 4.946 0.023 0.088 0.300 S1 C5 #9 C10 18 37 37 0 120.190 6.199 0.013 0.104 0.500 C10 C5 #9 S1 37 37 18 0 120.190 6.199 0.023 0.106 0.300 C6 C5 #9 C10 37 37 37 0 120.871 0.894 0.023 -0.022 -0.411 C10 C5 #9 C6 37 37 37 0 120.871 0.894 0.023 -0.021 -0.411 C5 C6 #10 C7 37 37 37 0 119.406 -0.571 0.023 0.014 -0.411 C7 C6 #10 C5 37 37 37 0 119.406 -0.571 0.021 0.013 -0.411 C5 C6 #10 H4 37 37 5 0 120.834 0.263 0.023 0.004 0.250 H4 C6 #10 C5 5 37 37 0 120.834 0.263 0.004 0.001 0.279 C7 C6 #10 H4 37 37 5 0 119.759 -0.812 0.021 -0.011 0.250 H4 C6 #10 C7 5 37 37 0 119.759 -0.812 0.004 -0.002 0.279 C6 C7 #11 C8 37 37 37 0 120.442 0.465 0.021 -0.010 -0.411 C8 C7 #11 C6 37 37 37 0 120.442 0.465 0.028 -0.013 -0.411 C6 C7 #11 H5 37 37 5 0 119.308 -1.263 0.021 -0.017 0.250 H5 C7 #11 C6 5 37 37 0 119.308 -1.263 0.004 -0.004 0.279 C8 C7 #11 H5 37 37 5 0 120.249 -0.322 0.028 -0.006 0.250 H5 C7 #11 C8 5 37 37 0 120.249 -0.322 0.004 -0.001 0.279 C4 C8 #12 C7 1 37 37 0 120.273 -0.146 0.015 -0.003 0.485 C7 C8 #12 C4 37 37 1 0 120.273 -0.146 0.028 -0.003 0.311 C4 C8 #12 C9 1 37 37 0 120.265 -0.154 0.015 -0.003 0.485 C9 C8 #12 C4 37 37 1 0 120.265 -0.154 0.028 -0.003 0.311 C7 C8 #12 C9 37 37 37 0 119.420 -0.557 0.028 0.016 -0.411 C9 C8 #12 C7 37 37 37 0 119.420 -0.557 0.028 0.016 -0.411 C8 C9 #13 C10 37 37 37 0 120.501 0.524 0.028 -0.015 -0.411 C10 C9 #13 C8 37 37 37 0 120.501 0.524 0.022 -0.012 -0.411 C8 C9 #13 H6 37 37 5 0 120.244 -0.327 0.028 -0.006 0.250 H6 C9 #13 C8 5 37 37 0 120.244 -0.327 0.004 -0.001 0.279 C10 C9 #13 H6 37 37 5 0 119.255 -1.316 0.022 -0.018 0.250 H6 C9 #13 C10 5 37 37 0 119.255 -1.316 0.004 -0.004 0.279 C5 C10 #14 C9 37 37 37 0 119.351 -0.626 0.023 0.015 -0.411 C9 C10 #14 C5 37 37 37 0 119.351 -0.626 0.022 0.014 -0.411 C5 C10 #14 H7 37 37 5 0 121.056 0.485 0.023 0.007 0.250 H7 C10 #14 C5 5 37 37 0 121.056 0.485 0.004 0.001 0.279 C9 C10 #14 H7 37 37 5 0 119.593 -0.978 0.022 -0.013 0.250 H7 C10 #14 C9 5 37 37 0 119.593 -0.978 0.004 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4057 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C5 C6 C10 #14 18 37 37 37 -0.406 0.000 0.035 S1 C5 C10 C6 #10 18 37 37 37 0.411 0.000 0.035 C6 C5 C10 S1 #1 37 37 37 18 -0.414 0.000 0.035 C5 C6 C7 H4 #18 37 37 37 5 0.188 0.000 0.015 C5 C6 H4 C7 #11 37 37 5 37 -0.191 0.000 0.015 C7 C6 H4 C5 #9 37 37 5 37 0.189 0.000 0.015 C6 C7 C8 H5 #19 37 37 37 5 0.317 0.000 0.015 C6 C7 H5 C8 #12 37 37 5 37 -0.313 0.000 0.015 C8 C7 H5 C6 #10 37 37 5 37 0.316 0.000 0.015 C4 C8 C7 C9 #13 1 37 37 37 -2.078 0.004 0.040 C4 C8 C9 C7 #11 1 37 37 37 2.078 0.004 0.040 C7 C8 C9 C4 #8 37 37 37 1 -2.060 0.004 0.040 C8 C9 C10 H6 #20 37 37 37 5 0.264 0.000 0.015 C8 C9 H6 C10 #14 37 37 5 37 -0.263 0.000 0.015 C10 C9 H6 C8 #12 37 37 5 37 0.261 0.000 0.015 C5 C10 C9 H7 #21 37 37 37 5 0.157 0.000 0.015 C5 C10 H7 C9 #13 37 37 5 37 -0.160 0.000 0.015 C9 C10 H7 C5 #9 37 37 5 37 0.157 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0119 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C5 #9 C6 #10 C7 18 37 37 37 0 -179.998 0.000 0.000 7.000 0.000 S1 C5 #9 C6 #10 H4 18 37 37 5 0 0.221 0.000 0.000 7.000 0.000 S1 C5 #9 C10 #14 C9 18 37 37 37 0 179.978 0.000 0.000 7.000 0.000 S1 C5 #9 C10 #14 H7 18 37 37 5 0 0.161 0.000 0.000 7.000 0.000 O1 S1 #1 C5 #9 C6 6 18 37 37 0 70.165 -1.083 0.000 -1.200 -0.300 O1 S1 #1 C5 #9 C10 6 18 37 37 0 -110.305 -1.337 0.000 -1.200 -0.300 O2 S1 #1 O1 #2 C3 32 18 6 4 0 -49.452 0.007 0.000 0.000 0.100 O2 S1 #1 C5 #9 C6 32 18 37 37 0 -173.901 -0.027 -0.173 -0.965 -0.610 O2 S1 #1 C5 #9 C10 32 18 37 37 0 5.629 -0.779 -0.173 -0.965 -0.610 O3 S1 #1 O1 #2 C3 32 18 6 4 0 178.114 0.000 0.000 0.000 0.100 O3 S1 #1 C5 #9 C6 32 18 37 37 0 -43.874 -0.715 -0.173 -0.965 -0.610 O3 S1 #1 C5 #9 C10 32 18 37 37 0 135.656 -1.009 -0.173 -0.965 -0.610 C3 O1 #2 S1 #1 C5 4 6 18 37 0 65.406 0.002 0.000 0.000 0.100 C4 C8 #12 C7 #11 C6 1 37 37 37 0 178.630 0.004 0.000 7.000 0.000 C4 C8 #12 C7 #11 H5 1 37 37 5 0 -1.737 0.006 0.000 7.000 0.000 C4 C8 #12 C9 #13 C10 1 37 37 37 0 -178.657 0.004 0.000 7.000 0.000 C4 C8 #12 C9 #13 H6 1 37 37 5 0 1.649 0.006 0.000 7.000 0.000 C5 C6 #10 C7 #11 C8 37 37 37 37 0 -0.734 0.001 0.000 7.000 0.000 C5 C6 #10 C7 #11 H5 37 37 37 5 0 179.630 0.000 0.000 7.000 0.000 C5 C10 #14 C9 #13 C8 37 37 37 37 0 0.786 0.001 0.000 7.000 0.000 C5 C10 #14 C9 #13 H6 37 37 37 5 0 -179.517 0.000 0.000 7.000 0.000 C6 C5 #9 C10 #14 C9 37 37 37 37 0 -0.501 0.001 0.000 7.000 0.000 C6 C5 #9 C10 #14 H7 37 37 37 5 0 179.682 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 C9 37 37 37 37 0 1.015 0.002 0.000 7.000 0.000 C7 C6 #10 C5 #9 C10 37 37 37 37 0 0.475 0.000 0.000 7.000 0.000 C7 C8 #12 C4 #8 H8 37 37 1 5 0 150.694 0.088 0.000 -0.420 0.391 C7 C8 #12 C4 #8 H9 37 37 1 5 0 -88.815 -0.236 0.000 -0.420 0.391 C7 C8 #12 C4 #8 H10 37 37 1 5 0 31.671 0.063 0.000 -0.420 0.391 C7 C8 #12 C9 #13 C10 37 37 37 37 0 -1.042 0.002 0.000 7.000 0.000 C7 C8 #12 C9 #13 H6 37 37 37 5 0 179.263 0.001 0.000 7.000 0.000 C8 C7 #11 C6 #10 H4 37 37 37 5 0 179.050 0.002 0.000 7.000 0.000 C8 C9 #13 C10 #14 H7 37 37 37 5 0 -179.395 0.001 0.000 7.000 0.000 C9 C8 #12 C4 #8 H8 37 37 1 5 0 -31.712 0.062 0.000 -0.420 0.391 C9 C8 #12 C4 #8 H9 37 37 1 5 0 88.779 -0.237 0.000 -0.420 0.391 C9 C8 #12 C4 #8 H10 37 37 1 5 0 -150.735 0.088 0.000 -0.420 0.391 C9 C8 #12 C7 #11 H5 37 37 37 5 0 -179.351 0.001 0.000 7.000 0.000 C10 C5 #9 C6 #10 H4 37 37 37 5 0 -179.306 0.001 0.000 7.000 0.000 H4 C6 #10 C7 #11 H5 5 37 37 5 0 -0.587 0.001 0.000 7.000 0.000 H6 C9 #13 C10 #14 H7 5 37 37 5 0 0.303 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -5.0764 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 43.250 17.693 38.026 -20.333 30.670 -5.112 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #5 O1 #2 3.993 -0.061 0.032 -0.093 -2.793 3.771 0.068 C2 #6 S1 #1 3.600 0.026 0.629 -0.604 -20.371 4.079 0.134 C2 #6 O2 #3 3.714 -0.055 0.133 -0.188 11.468 3.930 0.065 C3 #7 O2 #3 2.939 1.050 1.904 -0.853 -2.329 3.930 0.065 C3 #7 O3 #4 3.723 -0.056 0.129 -0.185 -1.845 3.930 0.065 C5 #9 C2 #6 3.920 -0.055 0.149 -0.204 0.151 4.174 0.068 C5 #9 C3 #7 3.150 0.971 1.809 -0.838 -0.030 4.174 0.068 C5 #9 C4 #8 4.293 -0.061 0.034 -0.095 -0.099 4.075 0.067 C6 #10 O1 #2 3.297 0.146 0.542 -0.397 2.531 3.936 0.063 C6 #10 O2 #3 3.898 -0.064 0.078 -0.142 6.151 3.955 0.064 C6 #10 O3 #4 3.032 0.744 1.464 -0.720 7.879 3.955 0.064 C6 #10 C2 #6 4.653 -0.050 0.016 -0.066 2.118 4.174 0.068 C6 #10 C3 #7 3.865 -0.046 0.178 -0.224 -0.547 4.174 0.068 C6 #10 C4 #8 3.803 -0.050 0.159 -0.209 -1.392 4.075 0.067 C7 #11 S1 #1 4.048 -0.133 0.157 -0.290 -13.609 4.100 0.133 C7 #11 O3 #4 4.375 -0.049 0.017 -0.066 7.316 3.955 0.064 C8 #12 S1 #1 4.575 -0.098 0.032 -0.130 -15.379 4.100 0.133 C8 #12 C5 #9 2.792 3.998 5.862 -1.864 0.113 4.193 0.068 C9 #13 S1 #1 4.059 -0.133 0.152 -0.285 -13.573 4.100 0.133 C9 #13 O2 #3 4.329 -0.051 0.020 -0.071 7.393 3.955 0.064 C9 #13 C3 #7 4.801 -0.043 0.011 -0.054 -0.442 4.174 0.068 C9 #13 C6 #10 2.798 3.918 5.757 -1.839 1.968 4.193 0.068 C10 #14 O1 #2 3.691 -0.050 0.141 -0.191 2.264 3.936 0.063 C10 #14 O2 #3 2.936 1.147 2.033 -0.886 8.133 3.955 0.064 C10 #14 O3 #4 3.764 -0.057 0.120 -0.178 6.366 3.955 0.064 C10 #14 C2 #6 4.172 -0.068 0.068 -0.136 2.359 4.174 0.068 C10 #14 C3 #7 3.741 -0.012 0.265 -0.277 -0.565 4.174 0.068 C10 #14 C4 #8 3.803 -0.050 0.159 -0.209 -1.391 4.075 0.067 C10 #14 C7 #11 2.799 3.898 5.731 -1.833 1.967 4.193 0.068 H1 #15 C3 #7 3.218 0.032 0.171 -0.139 0.000 3.763 0.025 H2 #16 C3 #7 3.217 0.032 0.171 -0.139 0.000 3.763 0.025 H3 #17 C3 #7 3.220 0.031 0.170 -0.138 0.000 3.763 0.025 H4 #18 S1 #1 2.887 0.379 0.869 -0.491 18.988 3.643 0.054 H4 #18 O1 #2 3.197 -0.033 0.058 -0.091 -3.478 3.325 0.035 H4 #18 O3 #4 2.764 0.127 0.375 -0.249 -11.505 3.368 0.034 H4 #18 C3 #7 4.010 -0.022 0.011 -0.033 0.528 3.763 0.025 H4 #18 C8 #12 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025 H4 #18 C9 #13 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H4 #18 C10 #14 3.419 -0.007 0.090 -0.097 -1.616 3.793 0.025 H5 #19 C4 #8 2.731 0.374 0.710 -0.336 1.928 3.599 0.028 H5 #19 C5 #9 3.395 -0.004 0.098 -0.101 -0.098 3.793 0.025 H5 #19 C9 #13 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H5 #19 C10 #14 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H5 #19 H4 #18 2.468 0.061 0.204 -0.144 2.225 2.970 0.022 H6 #20 C4 #8 2.730 0.375 0.711 -0.336 1.928 3.599 0.028 H6 #20 C5 #9 3.394 -0.003 0.098 -0.101 -0.098 3.793 0.025 H6 #20 C6 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H6 #20 C7 #11 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H7 #21 S1 #1 2.919 0.314 0.771 -0.457 18.783 3.643 0.054 H7 #21 O2 #3 2.533 0.518 0.954 -0.436 -12.536 3.368 0.034 H7 #21 C3 #7 3.795 -0.025 0.023 -0.047 0.557 3.763 0.025 H7 #21 C6 #10 3.420 -0.007 0.089 -0.096 -1.615 3.793 0.025 H7 #21 C7 #11 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H7 #21 C8 #12 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025 H7 #21 H6 #20 2.465 0.063 0.207 -0.145 2.228 2.970 0.022 H8 #22 C7 #11 3.380 -0.001 0.103 -0.104 0.000 3.793 0.025 H8 #22 C9 #13 2.675 0.800 1.268 -0.468 0.000 3.793 0.025 H8 #22 C10 #14 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025 H8 #22 H6 #20 2.485 0.052 0.189 -0.137 0.000 2.970 0.022 H9 #23 C7 #11 3.023 0.156 0.371 -0.214 0.000 3.793 0.025 H9 #23 C9 #13 3.022 0.156 0.371 -0.215 0.000 3.793 0.025 H9 #23 H5 #19 3.142 -0.019 0.010 -0.030 0.000 2.970 0.022 H9 #23 H6 #20 3.141 -0.019 0.010 -0.030 0.000 2.970 0.022 H10 #24 C6 #10 4.048 -0.021 0.011 -0.032 0.000 3.793 0.025 H10 #24 C7 #11 2.675 0.800 1.269 -0.469 0.000 3.793 0.025 H10 #24 C9 #13 3.380 -0.001 0.103 -0.104 0.000 3.793 0.025 H10 #24 H5 #19 2.485 0.052 0.189 -0.138 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ETHYNYL BENZOATE 981051419 New Structure Name/Conformational Index: KOHVIM RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=O O2 #2 O=CO C1 #3 CSP C2 #4 CSP C3 #5 COO C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 7 C1 #3 4 C2 #4 4 C3 #5 3 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.193 O2 #2 -0.570 C1 #3 -0.177 C2 #4 0.043 C3 #5 0.634 C4 #6 0.086 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 H1 #12 0.177 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H6 #17 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 40.77336 Bond Stretching 1.70897 Angle Bending 3.08099 Out-of-Plane Bending 0.00000 Stretch-Bend 0.42839 Bond Torsion Rotatable Bonds 0.30000 Ring Bonds 0.00000 Total Torsion 0.30000 Nonbonded vdW Repulsion 35.65888 vdW Attraction -15.67212 Net vdW 19.98676 Electrostatic 15.26824 RMS gradient = 4.28E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #4 6 4 0 1.331 1.328 0.003 0.005 7.193 O1 #1 C3 #5 6 3 0 1.359 1.355 0.004 0.006 5.801 O2 #2 C3 #5 7 3 0 1.223 1.222 0.001 0.000 12.950 C1 #3 C2 #4 4 4 0 1.200 1.200 0.000 0.000 15.206 C1 #3 H1 #12 4 5 0 1.065 1.065 0.000 0.000 5.726 C3 #5 C4 #6 3 37 1 1.491 1.457 0.034 0.340 4.488 C4 #6 C5 #7 37 37 0 1.403 1.374 0.029 0.308 5.573 C4 #6 C9 #11 37 37 0 1.403 1.374 0.029 0.309 5.573 C5 #7 C6 #8 37 37 0 1.396 1.374 0.022 0.191 5.573 C5 #7 H2 #13 37 5 0 1.089 1.084 0.005 0.009 5.306 C6 #8 C7 #9 37 37 0 1.394 1.374 0.020 0.152 5.573 C6 #8 H3 #14 37 5 0 1.087 1.084 0.003 0.005 5.306 C7 #9 C8 #10 37 37 0 1.394 1.374 0.020 0.160 5.573 C7 #9 H4 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #10 C9 #11 37 37 0 1.398 1.374 0.024 0.212 5.573 C8 #10 H5 #16 37 5 0 1.088 1.084 0.004 0.005 5.306 C9 #11 H6 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 1.7090 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 C3 4 6 3 0 116.191 112.404 3.787 0.431 1.409 C2 C1 #3 H1 4 4 5 0 179.354 180.000 -0.646 0.003 0.281 O1 C2 #4 C1 6 4 4 0 179.229 180.000 -0.771 0.007 0.551 O1 C3 #5 O2 6 3 7 0 126.924 124.425 2.499 0.155 1.155 O1 C3 #5 C4 6 3 37 1 110.175 102.881 7.294 0.894 0.808 O2 C3 #5 C4 7 3 37 1 122.901 119.968 2.933 0.136 0.734 C3 C4 #6 C5 3 37 37 1 118.002 114.475 3.527 0.212 0.798 C3 C4 #6 C9 3 37 37 1 122.735 114.475 8.260 1.125 0.798 C5 C4 #6 C9 37 37 37 0 119.262 119.977 -0.715 0.008 0.669 C4 C5 #7 C6 37 37 37 0 120.387 119.977 0.410 0.002 0.669 C4 C5 #7 H2 37 37 5 0 120.302 120.571 -0.269 0.001 0.563 C6 C5 #7 H2 37 37 5 0 119.311 120.571 -1.260 0.020 0.563 C5 C6 #8 C7 37 37 37 0 119.989 119.977 0.012 0.000 0.669 C5 C6 #8 H3 37 37 5 0 119.934 120.571 -0.637 0.005 0.563 C7 C6 #8 H3 37 37 5 0 120.076 120.571 -0.495 0.003 0.563 C6 C7 #9 C8 37 37 37 0 120.058 119.977 0.081 0.000 0.669 C6 C7 #9 H4 37 37 5 0 119.946 120.571 -0.625 0.005 0.563 C8 C7 #9 H4 37 37 5 0 119.996 120.571 -0.575 0.004 0.563 C7 C8 #10 C9 37 37 37 0 120.150 119.977 0.173 0.000 0.669 C7 C8 #10 H5 37 37 5 0 119.887 120.571 -0.684 0.006 0.563 C9 C8 #10 H5 37 37 5 0 119.963 120.571 -0.608 0.005 0.563 C4 C9 #11 C8 37 37 37 0 120.154 119.977 0.177 0.000 0.669 C4 C9 #11 H6 37 37 5 0 121.310 120.571 0.739 0.007 0.563 C8 C9 #11 H6 37 37 5 0 118.536 120.571 -2.035 0.052 0.563 TOTAL ANGLE STRAIN ENERGY = 3.0810 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 C3 4 6 3 0 116.191 3.787 0.003 0.009 0.300 C3 O1 #1 C2 3 6 4 0 116.191 3.787 0.004 0.011 0.300 O1 C3 #5 O2 6 3 7 0 126.924 2.499 0.004 0.012 0.494 O2 C3 #5 O1 7 3 6 0 126.924 2.499 0.001 0.003 0.578 O1 C3 #5 C4 6 3 37 2 110.175 7.294 0.004 0.024 0.350 C4 C3 #5 O1 37 3 6 2 110.175 7.294 0.034 0.108 0.175 O2 C3 #5 C4 7 3 37 2 122.901 2.933 0.001 0.004 0.707 C4 C3 #5 O2 37 3 7 2 122.901 2.933 0.034 0.002 0.007 C3 C4 #6 C5 3 37 37 1 118.002 3.527 0.034 0.053 0.179 C5 C4 #6 C3 37 37 3 1 118.002 3.527 0.029 0.055 0.217 C3 C4 #6 C9 3 37 37 1 122.735 8.260 0.034 0.125 0.179 C9 C4 #6 C3 37 37 3 1 122.735 8.260 0.029 0.129 0.217 C5 C4 #6 C9 37 37 37 0 119.262 -0.715 0.029 0.021 -0.411 C9 C4 #6 C5 37 37 37 0 119.262 -0.715 0.029 0.021 -0.411 C4 C5 #7 C6 37 37 37 0 120.387 0.410 0.029 -0.012 -0.411 C6 C5 #7 C4 37 37 37 0 120.387 0.410 0.022 -0.009 -0.411 C4 C5 #7 H2 37 37 5 0 120.302 -0.269 0.029 -0.005 0.250 H2 C5 #7 C4 5 37 37 0 120.302 -0.269 0.005 -0.001 0.279 C6 C5 #7 H2 37 37 5 0 119.311 -1.260 0.022 -0.018 0.250 H2 C5 #7 C6 5 37 37 0 119.311 -1.260 0.005 -0.004 0.279 C5 C6 #8 C7 37 37 37 0 119.989 0.012 0.022 0.000 -0.411 C7 C6 #8 C5 37 37 37 0 119.989 0.012 0.020 0.000 -0.411 C5 C6 #8 H3 37 37 5 0 119.934 -0.637 0.022 -0.009 0.250 H3 C6 #8 C5 5 37 37 0 119.934 -0.637 0.003 -0.002 0.279 C7 C6 #8 H3 37 37 5 0 120.076 -0.495 0.020 -0.006 0.250 H3 C6 #8 C7 5 37 37 0 120.076 -0.495 0.003 -0.001 0.279 C6 C7 #9 C8 37 37 37 0 120.058 0.081 0.020 -0.002 -0.411 C8 C7 #9 C6 37 37 37 0 120.058 0.081 0.020 -0.002 -0.411 C6 C7 #9 H4 37 37 5 0 119.946 -0.625 0.020 -0.008 0.250 H4 C7 #9 C6 5 37 37 0 119.946 -0.625 0.003 -0.002 0.279 C8 C7 #9 H4 37 37 5 0 119.996 -0.575 0.020 -0.007 0.250 H4 C7 #9 C8 5 37 37 0 119.996 -0.575 0.003 -0.001 0.279 C7 C8 #10 C9 37 37 37 0 120.150 0.173 0.020 -0.004 -0.411 C9 C8 #10 C7 37 37 37 0 120.150 0.173 0.024 -0.004 -0.411 C7 C8 #10 H5 37 37 5 0 119.887 -0.684 0.020 -0.009 0.250 H5 C8 #10 C7 5 37 37 0 119.887 -0.684 0.004 -0.002 0.279 C9 C8 #10 H5 37 37 5 0 119.963 -0.608 0.024 -0.009 0.250 H5 C8 #10 C9 5 37 37 0 119.963 -0.608 0.004 -0.002 0.279 C4 C9 #11 C8 37 37 37 0 120.154 0.177 0.029 -0.005 -0.411 C8 C9 #11 C4 37 37 37 0 120.154 0.177 0.024 -0.004 -0.411 C4 C9 #11 H6 37 37 5 0 121.310 0.739 0.029 0.013 0.250 H6 C9 #11 C4 5 37 37 0 121.310 0.739 0.003 0.002 0.279 C8 C9 #11 H6 37 37 5 0 118.536 -2.035 0.024 -0.030 0.250 H6 C9 #11 C8 5 37 37 0 118.536 -2.035 0.003 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4284 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C3 O2 C4 #6 6 3 7 37 0.000 0.000 0.127 O1 C3 C4 O2 #2 6 3 37 7 0.000 0.000 0.127 O2 C3 C4 O1 #1 7 3 37 6 0.000 0.000 0.127 C3 C4 C5 C9 #11 3 37 37 37 0.000 0.000 0.027 C3 C4 C9 C5 #7 3 37 37 37 0.000 0.000 0.027 C5 C4 C9 C3 #5 37 37 37 3 0.000 0.000 0.027 C4 C5 C6 H2 #13 37 37 37 5 0.000 0.000 0.015 C4 C5 H2 C6 #8 37 37 5 37 0.000 0.000 0.015 C6 C5 H2 C4 #6 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H3 #14 37 37 37 5 0.000 0.000 0.015 C5 C6 H3 C7 #9 37 37 5 37 0.000 0.000 0.015 C7 C6 H3 C5 #7 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H4 #15 37 37 37 5 0.000 0.000 0.015 C6 C7 H4 C8 #10 37 37 5 37 0.000 0.000 0.015 C8 C7 H4 C6 #8 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H5 #16 37 37 37 5 0.000 0.000 0.015 C7 C8 H5 C9 #11 37 37 5 37 0.000 0.000 0.015 C9 C8 H5 C7 #9 37 37 5 37 0.000 0.000 0.015 C4 C9 C8 H6 #17 37 37 37 5 0.000 0.000 0.015 C4 C9 H6 C8 #10 37 37 5 37 0.000 0.000 0.015 C8 C9 H6 C4 #6 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C3 #5 C4 #6 C5 6 3 37 37 1 -179.997 0.000 0.000 1.743 0.000 O1 C3 #5 C4 #6 C9 6 3 37 37 1 -0.007 0.000 0.000 1.743 0.000 O2 C3 #5 O1 #1 C2 7 3 6 4 0 -0.004 0.300 0.700 6.500 -0.400 O2 C3 #5 C4 #6 C5 7 3 37 37 1 0.010 0.000 0.000 2.256 0.000 O2 C3 #5 C4 #6 C9 7 3 37 37 1 180.000 0.000 0.000 2.256 0.000 C2 O1 #1 C3 #5 C4 4 6 3 37 2 -179.997 0.000 0.000 5.500 0.000 C3 C4 #6 C5 #7 C6 3 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H2 3 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 C3 C4 #6 C9 #11 C8 3 37 37 37 0 -179.995 0.000 0.000 7.000 0.000 C3 C4 #6 C9 #11 H6 3 37 37 5 0 0.007 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 C7 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 H3 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C4 C9 #11 C8 #10 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C4 C9 #11 C8 #10 H5 37 37 37 5 0 -179.992 0.000 0.000 7.000 0.000 C5 C4 #6 C9 #11 C8 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000 C5 C4 #6 C9 #11 H6 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 C8 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 H4 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C6 C5 #7 C4 #6 C9 37 37 37 37 0 0.009 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 C9 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 H5 37 37 37 5 0 179.993 0.000 0.000 7.000 0.000 C7 C6 #8 C5 #7 H2 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C8 C7 #9 C6 #8 H3 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C9 C4 #6 C5 #7 H2 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C9 C8 #10 C7 #9 H4 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 H2 C5 #7 C6 #8 H3 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H3 C6 #8 C7 #9 H4 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H4 C7 #9 C8 #10 H5 5 37 37 5 0 -0.009 0.000 0.000 7.000 0.000 H5 C8 #10 C9 #11 H6 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.3000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 35.555 19.987 35.659 -15.672 15.268 0.300 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #3 O2 #2 3.472 -0.006 0.253 -0.259 9.511 3.889 0.062 C2 #4 O2 #2 2.690 2.485 3.820 -1.335 -2.228 3.889 0.062 C3 #5 C1 #3 3.366 0.214 0.678 -0.464 -8.179 4.073 0.067 C4 #6 C1 #3 4.738 -0.046 0.013 -0.059 -1.058 4.174 0.068 C4 #6 C2 #4 3.575 0.082 0.454 -0.371 0.255 4.174 0.068 C5 #7 O1 #1 3.629 -0.039 0.173 -0.213 1.960 3.936 0.063 C5 #7 O2 #2 2.821 1.558 2.572 -1.014 7.417 3.916 0.061 C5 #7 C2 #4 4.751 -0.045 0.012 -0.058 -0.446 4.174 0.068 C6 #8 O2 #2 4.217 -0.052 0.023 -0.075 6.654 3.916 0.061 C6 #8 C3 #5 3.774 -0.042 0.187 -0.228 -6.192 4.095 0.067 C7 #9 C3 #5 4.292 -0.062 0.036 -0.098 -7.271 4.095 0.067 C7 #9 C4 #6 2.802 3.856 5.677 -1.820 -1.129 4.193 0.068 C8 #10 O1 #1 4.117 -0.058 0.035 -0.093 2.307 3.936 0.063 C8 #10 C3 #5 3.812 -0.049 0.165 -0.213 -6.130 4.095 0.067 C8 #10 C5 #7 2.790 4.024 5.896 -1.871 1.973 4.193 0.068 C9 #11 O1 #1 2.719 2.547 3.910 -1.363 2.604 3.936 0.063 C9 #11 O2 #2 3.654 -0.046 0.145 -0.191 5.748 3.916 0.061 C9 #11 C2 #4 4.048 -0.066 0.100 -0.165 -0.523 4.174 0.068 C9 #11 C6 #8 2.794 3.965 5.818 -1.853 1.970 4.193 0.068 H1 #12 O1 #1 3.596 -0.029 0.013 -0.042 -2.333 3.325 0.035 H2 #13 O2 #2 2.514 0.420 0.826 -0.406 -11.075 3.280 0.036 H2 #13 C3 #5 2.678 0.533 0.928 -0.395 8.679 3.633 0.027 H2 #13 C7 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H2 #13 C8 #10 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H2 #13 C9 #11 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H3 #14 C4 #6 3.413 -0.006 0.092 -0.098 0.930 3.793 0.025 H3 #14 C8 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H3 #14 C9 #11 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H3 #14 H2 #13 2.472 0.058 0.201 -0.142 2.222 2.970 0.022 H4 #15 C4 #6 3.890 -0.024 0.018 -0.042 1.090 3.793 0.025 H4 #15 C5 #7 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H4 #15 C9 #11 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H4 #15 H3 #14 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H5 #16 C4 #6 3.412 -0.006 0.092 -0.098 0.930 3.793 0.025 H5 #16 C5 #7 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H5 #16 C6 #8 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H5 #16 H4 #15 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H6 #17 O1 #1 2.409 0.845 1.412 -0.567 -3.909 3.325 0.035 H6 #17 C2 #4 3.642 -0.024 0.038 -0.062 0.580 3.763 0.025 H6 #17 C3 #5 2.793 0.306 0.608 -0.302 8.330 3.633 0.027 H6 #17 C5 #7 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H6 #17 C6 #8 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H6 #17 C7 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H6 #17 H5 #16 2.460 0.065 0.212 -0.147 2.232 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N'-THIOCARBONYL-BIS(3,5-DIMETHYLPYRAZOLE) 981051419 New Structure Name/Conformational Index: KOJGOF RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 17 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C N1 #2 NPYL N2 #3 N5A C1 #4 C=SN C2 #5 C5B C3 #6 C5B C4 #7 C5A C5 #8 CR C6 #9 CR H1 #10 HC H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC N1C #17 NPYL N2C #18 N5A C4C #19 C5A C2C #20 C5B C3C #21 C5B C6C #22 CR C5C #23 CR H1C #24 HC H5C #25 HC H6C #26 HC H7C #27 HC H2C #28 HC H3C #29 HC H4C #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 N1 #2 39 N2 #3 65 C1 #4 3 C2 #5 64 C3 #6 64 C4 #7 63 C5 #8 1 C6 #9 1 H1 #10 5 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 N1C #17 39 N2C #18 65 C4C #19 63 C2C #20 64 C3C #21 64 C6C #22 1 C5C #23 1 H1C #24 5 H5C #25 5 H6C #26 5 H7C #27 5 H2C #28 5 H3C #29 5 H4C #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 N1C #17 0.000 N2C #18 0.000 C4C #19 0.000 C2C #20 0.000 C3C #21 0.000 C6C #22 0.000 C5C #23 0.000 H1C #24 0.000 H5C #25 0.000 H6C #26 0.000 H7C #27 0.000 H2C #28 0.000 H3C #29 0.000 H4C #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 N1 #2 0.561 N2 #3 -0.707 C1 #4 0.398 C2 #5 0.108 C3 #6 -0.150 C4 #7 -0.332 C5 #8 0.181 C6 #9 0.180 H1 #10 0.150 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 N1C #17 0.561 N2C #18 -0.707 C4C #19 -0.332 C2C #20 0.108 C3C #21 -0.150 C6C #22 0.180 C5C #23 0.181 H1C #24 0.150 H5C #25 0.000 H6C #26 0.000 H7C #27 0.000 H2C #28 0.000 H3C #29 0.000 H4C #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 90.29856 Bond Stretching 3.82215 Angle Bending 3.40565 Out-of-Plane Bending 0.24022 Stretch-Bend 0.51171 Bond Torsion Rotatable Bonds 17.79360 Ring Bonds 0.75593 Total Torsion 18.54953 Nonbonded vdW Repulsion 44.14153 vdW Attraction -28.18497 Net vdW 15.95655 Electrostatic 47.81275 RMS gradient = 3.39E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #4 16 3 0 1.707 1.665 0.042 0.541 4.735 N1 #2 N2 #3 39 65 0 1.368 1.339 0.029 0.321 5.513 N1 #2 C1 #4 39 3 1 1.418 1.375 0.043 0.734 5.978 N1 #2 C4 #7 39 63 0 1.395 1.364 0.031 0.398 6.301 N2 #3 C2 #5 65 64 0 1.334 1.335 -0.001 0.001 8.258 C1 #4 N1C #17 3 39 1 1.418 1.375 0.043 0.738 5.978 C2 #5 C3 #6 64 64 0 1.404 1.418 -0.014 0.058 4.313 C2 #5 C5 #8 64 1 0 1.482 1.469 0.013 0.056 4.518 C3 #6 C4 #7 64 63 0 1.379 1.377 0.002 0.003 7.118 C3 #6 H1 #10 64 5 0 1.082 1.080 0.002 0.001 5.506 C4 #7 C6 #9 63 1 0 1.485 1.471 0.014 0.060 4.481 C5 #8 H2 #11 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #8 H3 #12 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #8 H4 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #9 H5 #14 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #9 H6 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #9 H7 #16 1 5 0 1.094 1.093 0.001 0.001 4.766 N1C #17 N2C #18 39 65 0 1.368 1.339 0.029 0.322 5.513 N1C #17 C4C #19 39 63 0 1.395 1.364 0.031 0.397 6.301 N2C #18 C2C #20 65 64 0 1.333 1.335 -0.002 0.001 8.258 C4C #19 C3C #21 63 64 0 1.379 1.377 0.002 0.002 7.118 C4C #19 C6C #22 63 1 0 1.485 1.471 0.014 0.061 4.481 C2C #20 C3C #21 64 64 0 1.405 1.418 -0.013 0.057 4.313 C2C #20 C5C #23 64 1 0 1.482 1.469 0.013 0.056 4.518 C3C #21 H1C #24 64 5 0 1.082 1.080 0.002 0.001 5.506 C6C #22 H5C #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C6C #22 H6C #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C6C #22 H7C #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C5C #23 H2C #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C5C #23 H3C #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C5C #23 H4C #30 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.8221 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #2 C1 65 39 3 1 117.531 118.909 -1.378 0.047 1.126 N2 N1 #2 C4 65 39 63 0 110.623 112.087 -1.464 0.061 1.284 C1 N1 #2 C4 3 39 63 1 131.166 127.045 4.121 0.325 0.900 N1 N2 #3 C2 39 65 64 0 105.571 101.550 4.021 0.599 1.738 S1 C1 #4 N1 16 3 39 1 123.241 123.196 0.045 0.000 1.004 S1 C1 #4 N1C 16 3 39 1 123.232 123.196 0.036 0.000 1.004 N1 C1 #4 N1C 39 3 39 2 113.527 112.582 0.945 0.024 1.231 N2 C2 #5 C3 65 64 64 0 111.735 113.570 -1.835 0.068 0.916 N2 C2 #5 C5 65 64 1 0 120.110 120.640 -0.530 0.006 0.963 C3 C2 #5 C5 64 64 1 0 128.154 128.061 0.093 0.000 0.766 C2 C3 #6 C4 64 64 63 0 105.631 108.239 -2.608 0.131 0.866 C2 C3 #6 H1 64 64 5 0 127.702 127.405 0.297 0.001 0.546 C4 C3 #6 H1 63 64 5 0 126.656 126.170 0.486 0.003 0.501 N1 C4 #7 C3 39 63 64 0 106.412 107.255 -0.843 0.013 0.813 N1 C4 #7 C6 39 63 1 0 124.929 121.832 3.097 0.192 0.935 C3 C4 #7 C6 64 63 1 0 128.564 131.378 -2.814 0.130 0.737 C2 C5 #8 H2 64 1 5 0 111.147 110.457 0.690 0.006 0.622 C2 C5 #8 H3 64 1 5 0 110.529 110.457 0.072 0.000 0.622 C2 C5 #8 H4 64 1 5 0 110.554 110.457 0.097 0.000 0.622 H2 C5 #8 H3 5 1 5 0 108.021 108.836 -0.815 0.008 0.516 H2 C5 #8 H4 5 1 5 0 108.000 108.836 -0.836 0.008 0.516 H3 C5 #8 H4 5 1 5 0 108.490 108.836 -0.346 0.001 0.516 C4 C6 #9 H5 63 1 5 0 110.355 110.467 -0.112 0.000 0.621 C4 C6 #9 H6 63 1 5 0 110.916 110.467 0.449 0.003 0.621 C4 C6 #9 H7 63 1 5 0 111.557 110.467 1.090 0.016 0.621 H5 C6 #9 H6 5 1 5 0 107.336 108.836 -1.500 0.026 0.516 H5 C6 #9 H7 5 1 5 0 106.986 108.836 -1.850 0.039 0.516 H6 C6 #9 H7 5 1 5 0 109.526 108.836 0.690 0.005 0.516 C1 N1C #17 N2C 3 39 65 1 117.526 118.909 -1.383 0.048 1.126 C1 N1C #17 C4C 3 39 63 1 131.173 127.045 4.128 0.327 0.900 N2C N1C #17 C4C 65 39 63 0 110.622 112.087 -1.465 0.061 1.284 N1C N2C #18 C2C 39 65 64 0 105.572 101.550 4.022 0.599 1.738 N1C C4C #19 C3C 39 63 64 0 106.414 107.255 -0.841 0.013 0.813 N1C C4C #19 C6C 39 63 1 0 124.920 121.832 3.088 0.191 0.935 C3C C4C #19 C6C 64 63 1 0 128.571 131.378 -2.807 0.130 0.737 N2C C2C #20 C3C 65 64 64 0 111.732 113.570 -1.838 0.069 0.916 N2C C2C #20 C5C 65 64 1 0 120.116 120.640 -0.524 0.006 0.963 C3C C2C #20 C5C 64 64 1 0 128.151 128.061 0.090 0.000 0.766 C4C C3C #21 C2C 63 64 64 0 105.631 108.239 -2.608 0.131 0.866 C4C C3C #21 H1C 63 64 5 0 126.658 126.170 0.488 0.003 0.501 C2C C3C #21 H1C 64 64 5 0 127.700 127.405 0.295 0.001 0.546 C4C C6C #22 H5C 63 1 5 0 110.345 110.467 -0.122 0.000 0.621 C4C C6C #22 H6C 63 1 5 0 110.921 110.467 0.454 0.003 0.621 C4C C6C #22 H7C 63 1 5 0 111.560 110.467 1.093 0.016 0.621 H5C C6C #22 H6C 5 1 5 0 107.331 108.836 -1.505 0.026 0.516 H5C C6C #22 H7C 5 1 5 0 106.988 108.836 -1.848 0.039 0.516 H6C C6C #22 H7C 5 1 5 0 109.530 108.836 0.694 0.005 0.516 C2C C5C #23 H2C 64 1 5 0 111.150 110.457 0.693 0.007 0.622 C2C C5C #23 H3C 64 1 5 0 110.525 110.457 0.068 0.000 0.622 C2C C5C #23 H4C 64 1 5 0 110.549 110.457 0.092 0.000 0.622 H2C C5C #23 H3C 5 1 5 0 108.020 108.836 -0.816 0.008 0.516 H2C C5C #23 H4C 5 1 5 0 108.004 108.836 -0.832 0.008 0.516 H3C C5C #23 H4C 5 1 5 0 108.493 108.836 -0.343 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 3.4056 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #2 C1 65 39 3 1 117.531 -1.378 0.029 -0.030 0.300 C1 N1 #2 N2 3 39 65 1 117.531 -1.378 0.043 -0.045 0.300 N2 N1 #2 C4 65 39 63 0 110.623 -1.464 0.029 -0.055 0.506 C4 N1 #2 N2 63 39 65 0 110.623 -1.464 0.031 -0.083 0.741 C1 N1 #2 C4 3 39 63 1 131.166 4.121 0.043 0.134 0.300 C4 N1 #2 C1 63 39 3 1 131.166 4.121 0.031 0.095 0.300 N1 N2 #3 C2 39 65 64 0 105.571 4.021 0.029 0.156 0.528 C2 N2 #3 N1 64 65 39 0 105.571 4.021 -0.001 -0.009 0.644 S1 C1 #4 N1 16 3 39 2 123.241 0.045 0.042 0.002 0.500 N1 C1 #4 S1 39 3 16 2 123.241 0.045 0.043 0.001 0.300 S1 C1 #4 N1C 16 3 39 2 123.232 0.036 0.042 0.002 0.500 N1C C1 #4 S1 39 3 16 2 123.232 0.036 0.043 0.001 0.300 N1 C1 #4 N1C 39 3 39 3 113.527 0.945 0.043 0.031 0.300 N1C C1 #4 N1 39 3 39 3 113.527 0.945 0.043 0.031 0.300 N2 C2 #5 C3 65 64 64 0 111.735 -1.835 -0.001 0.003 0.403 C3 C2 #5 N2 64 64 65 0 111.735 -1.835 -0.014 0.005 0.079 N2 C2 #5 C5 65 64 1 0 120.110 -0.530 -0.001 0.001 0.300 C5 C2 #5 N2 1 64 65 0 120.110 -0.530 0.013 -0.005 0.300 C3 C2 #5 C5 64 64 1 0 128.154 0.093 -0.014 -0.001 0.300 C5 C2 #5 C3 1 64 64 0 128.154 0.093 0.013 0.001 0.300 C2 C3 #6 C4 64 64 63 0 105.631 -2.608 -0.014 0.003 0.030 C4 C3 #6 C2 63 64 64 0 105.631 -2.608 0.002 -0.003 0.206 C2 C3 #6 H1 64 64 5 0 127.702 0.297 -0.014 -0.004 0.369 H1 C3 #6 C2 5 64 64 0 127.702 0.297 0.002 0.000 0.085 C4 C3 #6 H1 63 64 5 0 126.656 0.486 0.002 0.001 0.345 H1 C3 #6 C4 5 64 63 0 126.656 0.486 0.002 0.000 0.086 N1 C4 #7 C3 39 63 64 0 106.412 -0.843 0.031 -0.027 0.422 C3 C4 #7 N1 64 63 39 0 106.412 -0.843 0.002 -0.002 0.409 N1 C4 #7 C6 39 63 1 0 124.929 3.097 0.031 0.071 0.300 C6 C4 #7 N1 1 63 39 0 124.929 3.097 0.014 0.032 0.300 C3 C4 #7 C6 64 63 1 0 128.564 -2.814 0.002 -0.005 0.300 C6 C4 #7 C3 1 63 64 0 128.564 -2.814 0.014 -0.029 0.300 C2 C5 #8 H2 64 1 5 0 111.147 0.690 0.013 0.007 0.300 H2 C5 #8 C2 5 1 64 0 111.147 0.690 0.002 0.000 0.100 C2 C5 #8 H3 64 1 5 0 110.529 0.072 0.013 0.001 0.300 H3 C5 #8 C2 5 1 64 0 110.529 0.072 0.002 0.000 0.100 C2 C5 #8 H4 64 1 5 0 110.554 0.097 0.013 0.001 0.300 H4 C5 #8 C2 5 1 64 0 110.554 0.097 0.002 0.000 0.100 H2 C5 #8 H3 5 1 5 0 108.021 -0.815 0.002 0.000 0.115 H3 C5 #8 H2 5 1 5 0 108.021 -0.815 0.002 0.000 0.115 H2 C5 #8 H4 5 1 5 0 108.000 -0.836 0.002 0.000 0.115 H4 C5 #8 H2 5 1 5 0 108.000 -0.836 0.002 0.000 0.115 H3 C5 #8 H4 5 1 5 0 108.490 -0.346 0.002 0.000 0.115 H4 C5 #8 H3 5 1 5 0 108.490 -0.346 0.002 0.000 0.115 C4 C6 #9 H5 63 1 5 0 110.355 -0.112 0.014 -0.001 0.300 H5 C6 #9 C4 5 1 63 0 110.355 -0.112 0.003 0.000 0.100 C4 C6 #9 H6 63 1 5 0 110.916 0.449 0.014 0.005 0.300 H6 C6 #9 C4 5 1 63 0 110.916 0.449 0.001 0.000 0.100 C4 C6 #9 H7 63 1 5 0 111.557 1.090 0.014 0.011 0.300 H7 C6 #9 C4 5 1 63 0 111.557 1.090 0.001 0.000 0.100 H5 C6 #9 H6 5 1 5 0 107.336 -1.500 0.003 -0.001 0.115 H6 C6 #9 H5 5 1 5 0 107.336 -1.500 0.001 0.000 0.115 H5 C6 #9 H7 5 1 5 0 106.986 -1.850 0.003 -0.001 0.115 H7 C6 #9 H5 5 1 5 0 106.986 -1.850 0.001 -0.001 0.115 H6 C6 #9 H7 5 1 5 0 109.526 0.690 0.001 0.000 0.115 H7 C6 #9 H6 5 1 5 0 109.526 0.690 0.001 0.000 0.115 C1 N1C #17 N2C 3 39 65 1 117.526 -1.383 0.043 -0.045 0.300 N2C N1C #17 C1 65 39 3 1 117.526 -1.383 0.029 -0.031 0.300 C1 N1C #17 C4C 3 39 63 1 131.173 4.128 0.043 0.134 0.300 C4C N1C #17 C1 63 39 3 1 131.173 4.128 0.031 0.095 0.300 N2C N1C #17 C4C 65 39 63 0 110.622 -1.465 0.029 -0.055 0.506 C4C N1C #17 N2C 63 39 65 0 110.622 -1.465 0.031 -0.083 0.741 N1C N2C #18 C2C 39 65 64 0 105.572 4.022 0.029 0.156 0.528 C2C N2C #18 N1C 64 65 39 0 105.572 4.022 -0.002 -0.010 0.644 N1C C4C #19 C3C 39 63 64 0 106.414 -0.841 0.031 -0.027 0.422 C3C C4C #19 N1C 64 63 39 0 106.414 -0.841 0.002 -0.002 0.409 N1C C4C #19 C6C 39 63 1 0 124.920 3.088 0.031 0.071 0.300 C6C C4C #19 N1C 1 63 39 0 124.920 3.088 0.014 0.032 0.300 C3C C4C #19 C6C 64 63 1 0 128.571 -2.807 0.002 -0.005 0.300 C6C C4C #19 C3C 1 63 64 0 128.571 -2.807 0.014 -0.029 0.300 N2C C2C #20 C3C 65 64 64 0 111.732 -1.838 -0.002 0.003 0.403 C3C C2C #20 N2C 64 64 65 0 111.732 -1.838 -0.013 0.005 0.079 N2C C2C #20 C5C 65 64 1 0 120.116 -0.524 -0.002 0.001 0.300 C5C C2C #20 N2C 1 64 65 0 120.116 -0.524 0.013 -0.005 0.300 C3C C2C #20 C5C 64 64 1 0 128.151 0.090 -0.013 -0.001 0.300 C5C C2C #20 C3C 1 64 64 0 128.151 0.090 0.013 0.001 0.300 C4C C3C #21 C2C 63 64 64 0 105.631 -2.608 0.002 -0.003 0.206 C2C C3C #21 C4C 64 64 63 0 105.631 -2.608 -0.013 0.003 0.030 C4C C3C #21 H1C 63 64 5 0 126.658 0.488 0.002 0.001 0.345 H1C C3C #21 C4C 5 64 63 0 126.658 0.488 0.002 0.000 0.086 C2C C3C #21 H1C 64 64 5 0 127.700 0.295 -0.013 -0.004 0.369 H1C C3C #21 C2C 5 64 64 0 127.700 0.295 0.002 0.000 0.085 C4C C6C #22 H5C 63 1 5 0 110.345 -0.122 0.014 -0.001 0.300 H5C C6C #22 C4C 5 1 63 0 110.345 -0.122 0.003 0.000 0.100 C4C C6C #22 H6C 63 1 5 0 110.921 0.454 0.014 0.005 0.300 H6C C6C #22 C4C 5 1 63 0 110.921 0.454 0.001 0.000 0.100 C4C C6C #22 H7C 63 1 5 0 111.560 1.093 0.014 0.011 0.300 H7C C6C #22 C4C 5 1 63 0 111.560 1.093 0.001 0.000 0.100 H5C C6C #22 H6C 5 1 5 0 107.331 -1.505 0.003 -0.001 0.115 H6C C6C #22 H5C 5 1 5 0 107.331 -1.505 0.001 0.000 0.115 H5C C6C #22 H7C 5 1 5 0 106.988 -1.848 0.003 -0.001 0.115 H7C C6C #22 H5C 5 1 5 0 106.988 -1.848 0.001 -0.001 0.115 H6C C6C #22 H7C 5 1 5 0 109.530 0.694 0.001 0.000 0.115 H7C C6C #22 H6C 5 1 5 0 109.530 0.694 0.001 0.000 0.115 C2C C5C #23 H2C 64 1 5 0 111.150 0.693 0.013 0.007 0.300 H2C C5C #23 C2C 5 1 64 0 111.150 0.693 0.002 0.000 0.100 C2C C5C #23 H3C 64 1 5 0 110.525 0.068 0.013 0.001 0.300 H3C C5C #23 C2C 5 1 64 0 110.525 0.068 0.002 0.000 0.100 C2C C5C #23 H4C 64 1 5 0 110.549 0.092 0.013 0.001 0.300 H4C C5C #23 C2C 5 1 64 0 110.549 0.092 0.002 0.000 0.100 H2C C5C #23 H3C 5 1 5 0 108.020 -0.816 0.002 0.000 0.115 H3C C5C #23 H2C 5 1 5 0 108.020 -0.816 0.002 0.000 0.115 H2C C5C #23 H4C 5 1 5 0 108.004 -0.832 0.002 0.000 0.115 H4C C5C #23 H2C 5 1 5 0 108.004 -0.832 0.002 0.000 0.115 H3C C5C #23 H4C 5 1 5 0 108.493 -0.343 0.002 0.000 0.115 H4C C5C #23 H3C 5 1 5 0 108.493 -0.343 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5117 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 C4 #7 65 39 3 63 -7.854 0.027 0.020 N2 N1 C4 C1 #4 65 39 63 3 7.439 0.024 0.020 C1 N1 C4 N2 #3 3 39 63 65 -9.263 0.038 0.020 S1 C1 N1 N1C #17 16 3 39 39 0.000 0.000 0.130 S1 C1 N1C N1 #2 16 3 39 39 0.000 0.000 0.130 N1 C1 N1C S1 #1 39 3 39 16 0.000 0.000 0.130 N2 C2 C3 C5 #8 65 64 64 1 -0.196 0.000 0.040 N2 C2 C5 C3 #6 65 64 1 64 0.211 0.000 0.040 C3 C2 C5 N2 #3 64 64 1 65 -0.232 0.000 0.040 C2 C3 C4 H1 #10 64 64 63 5 0.909 0.000 0.006 C2 C3 H1 C4 #7 64 64 5 63 -1.106 0.000 0.006 C4 C3 H1 C2 #5 63 64 5 64 1.091 0.000 0.006 N1 C4 C3 C6 #9 39 63 64 1 -2.692 0.008 0.050 N1 C4 C6 C3 #6 39 63 1 64 3.151 0.011 0.050 C3 C4 C6 N1 #2 64 63 1 39 -3.304 0.012 0.050 C1 N1C N2C C4C #19 3 39 65 63 7.844 0.027 0.020 C1 N1C C4C N2C #18 3 39 63 65 -9.252 0.038 0.020 N2C N1C C4C C1 #4 65 39 63 3 7.430 0.024 0.020 N1C C4C C3C C6C #22 39 63 64 1 -2.689 0.008 0.050 N1C C4C C6C C3C #21 39 63 1 64 3.146 0.011 0.050 C3C C4C C6C N1C #17 64 63 1 39 -3.300 0.012 0.050 N2C C2C C3C C5C #23 65 64 64 1 -0.193 0.000 0.040 N2C C2C C5C C3C #21 65 64 1 64 0.207 0.000 0.040 C3C C2C C5C N2C #18 64 64 1 65 -0.228 0.000 0.040 C4C C3C C2C H1C #24 63 64 64 5 -0.903 0.000 0.006 C4C C3C H1C C2C #20 63 64 5 64 1.084 0.000 0.006 C2C C3C H1C C4C #19 64 64 5 63 -1.099 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2402 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 N1 #2 N2 16 3 39 65 1 135.378 2.714 0.000 5.500 0.000 S1 C1 #4 N1 #2 C4 16 3 39 63 1 -34.164 1.734 0.000 5.500 0.000 S1 C1 #4 N1C #17 N2C 16 3 39 65 1 135.381 2.713 0.000 5.500 0.000 S1 C1 #4 N1C #17 C4C 16 3 39 63 1 -34.173 1.735 0.000 5.500 0.000 N1 N2 #3 C2 #5 C3 39 65 64 64 0 1.605 0.005 0.000 7.000 0.000 N1 N2 #3 C2 #5 C5 39 65 64 1 0 -178.622 0.004 0.000 7.000 0.000 N1 C1 #4 N1C #17 N2C 39 3 39 65 1 -44.617 2.713 0.000 5.500 0.000 N1 C1 #4 N1C #17 C4C 39 3 39 63 1 145.829 1.735 0.000 5.500 0.000 N1 C4 #7 C3 #6 C2 39 63 64 64 0 -0.187 0.000 0.000 7.000 0.000 N1 C4 #7 C3 #6 H1 39 63 64 5 0 178.680 0.004 0.000 7.000 0.000 N1 C4 #7 C6 #9 H5 39 63 1 5 0 -157.440 0.000 0.000 0.000 0.000 N1 C4 #7 C6 #9 H6 39 63 1 5 0 83.742 0.000 0.000 0.000 0.000 N1 C4 #7 C6 #9 H7 39 63 1 5 0 -38.650 0.000 0.000 0.000 0.000 N2 N1 #2 C1 #4 N1C 65 39 3 39 1 -44.624 2.714 0.000 5.500 0.000 N2 N1 #2 C4 #7 C3 65 39 63 64 0 1.188 0.002 0.000 4.000 0.000 N2 N1 #2 C4 #7 C6 65 39 63 1 0 177.904 0.005 0.000 4.000 0.000 N2 C2 #5 C3 #6 C4 65 64 64 63 0 -0.902 0.002 0.000 7.000 0.000 N2 C2 #5 C3 #6 H1 65 64 64 5 0 -179.753 0.000 0.000 7.000 0.000 N2 C2 #5 C5 #8 H2 65 64 1 5 0 179.137 0.000 0.000 0.000 0.000 N2 C2 #5 C5 #8 H3 65 64 1 5 0 -60.927 0.000 0.000 0.000 0.000 N2 C2 #5 C5 #8 H4 65 64 1 5 0 59.210 0.000 0.000 0.000 0.000 C1 N1 #2 N2 #3 C2 3 39 65 64 0 -173.321 0.054 0.000 4.000 0.000 C1 N1 #2 C4 #7 C3 3 39 63 64 0 171.285 0.092 0.000 4.000 0.000 C1 N1 #2 C4 #7 C6 3 39 63 1 0 -11.999 0.173 0.000 4.000 0.000 C1 N1C #17 N2C #18 C2C 3 39 65 64 0 -173.326 0.054 0.000 4.000 0.000 C1 N1C #17 C4C #19 C3C 3 39 63 64 0 171.292 0.092 0.000 4.000 0.000 C1 N1C #17 C4C #19 C6C 3 39 63 1 0 -11.988 0.173 0.000 4.000 0.000 C2 N2 #3 N1 #2 C4 64 65 39 63 0 -1.717 0.004 0.000 4.000 0.000 C2 C3 #6 C4 #7 C6 64 64 63 1 0 -176.743 0.023 0.000 7.000 0.000 C3 C2 #5 C5 #8 H2 64 64 1 5 0 -1.132 0.000 0.000 0.000 0.000 C3 C2 #5 C5 #8 H3 64 64 1 5 0 118.805 0.000 0.000 0.000 0.000 C3 C2 #5 C5 #8 H4 64 64 1 5 0 -121.058 0.000 0.000 0.000 0.000 C3 C4 #7 C6 #9 H5 64 63 1 5 0 18.529 0.000 0.000 0.000 0.000 C3 C4 #7 C6 #9 H6 64 63 1 5 0 -100.288 0.000 0.000 0.000 0.000 C3 C4 #7 C6 #9 H7 64 63 1 5 0 137.320 0.000 0.000 0.000 0.000 C4 N1 #2 C1 #4 N1C 63 39 3 39 1 145.834 1.735 0.000 5.500 0.000 C4 C3 #6 C2 #5 C5 63 64 64 1 0 179.348 0.001 0.000 7.000 0.000 C5 C2 #5 C3 #6 H1 1 64 64 5 0 0.497 0.001 0.000 7.000 0.000 C6 C4 #7 C3 #6 H1 1 63 64 5 0 2.124 0.010 0.000 7.000 0.000 N1C N2C #18 C2C #20 C3C 39 65 64 64 0 1.600 0.005 0.000 7.000 0.000 N1C N2C #18 C2C #20 C5C 39 65 64 1 0 -178.623 0.004 0.000 7.000 0.000 N1C C4C #19 C3C #21 C2C 39 63 64 64 0 -0.186 0.000 0.000 7.000 0.000 N1C C4C #19 C3C #21 H1C 39 63 64 5 0 178.688 0.004 0.000 7.000 0.000 N1C C4C #19 C6C #22 H5C 39 63 1 5 0 -157.446 0.000 0.000 0.000 0.000 N1C C4C #19 C6C #22 H6C 39 63 1 5 0 83.746 0.000 0.000 0.000 0.000 N1C C4C #19 C6C #22 H7C 39 63 1 5 0 -38.658 0.000 0.000 0.000 0.000 N2C N1C #17 C4C #19 C3C 65 39 63 64 0 1.184 0.002 0.000 4.000 0.000 N2C N1C #17 C4C #19 C6C 65 39 63 1 0 177.904 0.005 0.000 4.000 0.000 N2C C2C #20 C3C #21 C4C 65 64 64 63 0 -0.899 0.002 0.000 7.000 0.000 N2C C2C #20 C3C #21 H1C 65 64 64 5 0 -179.757 0.000 0.000 7.000 0.000 N2C C2C #20 C5C #23 H2C 65 64 1 5 0 179.136 0.000 0.000 0.000 0.000 N2C C2C #20 C5C #23 H3C 65 64 1 5 0 -60.929 0.000 0.000 0.000 0.000 N2C C2C #20 C5C #23 H4C 65 64 1 5 0 59.206 0.000 0.000 0.000 0.000 C4C N1C #17 N2C #18 C2C 63 39 65 64 0 -1.710 0.004 0.000 4.000 0.000 C4C C3C #21 C2C #20 C5C 63 64 64 1 0 179.346 0.001 0.000 7.000 0.000 C2C C3C #21 C4C #19 C6C 64 64 63 1 0 -176.746 0.023 0.000 7.000 0.000 C3C C4C #19 C6C #22 H5C 64 63 1 5 0 18.528 0.000 0.000 0.000 0.000 C3C C4C #19 C6C #22 H6C 64 63 1 5 0 -100.280 0.000 0.000 0.000 0.000 C3C C4C #19 C6C #22 H7C 64 63 1 5 0 137.317 0.000 0.000 0.000 0.000 C3C C2C #20 C5C #23 H2C 64 64 1 5 0 -1.127 0.000 0.000 0.000 0.000 C3C C2C #20 C5C #23 H3C 64 64 1 5 0 118.807 0.000 0.000 0.000 0.000 C3C C2C #20 C5C #23 H4C 64 64 1 5 0 -121.058 0.000 0.000 0.000 0.000 C6C C4C #19 C3C #21 H1C 1 63 64 5 0 2.128 0.010 0.000 7.000 0.000 C5C C2C #20 C3C #21 H1C 1 64 64 5 0 0.488 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 18.5495 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 81.563 15.957 44.142 -28.185 47.813 17.794 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #3 S1 #1 3.859 0.013 0.538 -0.525 17.113 4.358 0.119 C2 #5 S1 #1 4.785 -0.110 0.051 -0.161 -2.813 4.459 0.128 C2 #5 C1 #4 3.480 0.105 0.490 -0.386 3.027 4.095 0.067 C3 #6 S1 #1 4.606 -0.122 0.084 -0.207 4.066 4.459 0.128 C3 #6 C1 #4 3.615 0.012 0.314 -0.302 -4.057 4.095 0.067 C4 #7 S1 #1 3.371 1.792 3.356 -1.565 9.174 4.459 0.128 C5 #8 N1 #2 3.569 -0.019 0.257 -0.276 6.983 3.961 0.070 C5 #8 C4 #7 3.670 -0.018 0.246 -0.263 -4.019 4.075 0.067 C6 #9 S1 #1 3.376 1.232 2.495 -1.263 -6.630 4.372 0.118 C6 #9 N2 #3 3.698 -0.059 0.143 -0.203 -8.455 3.914 0.070 C6 #9 C1 #4 3.191 0.357 0.909 -0.552 5.506 3.961 0.068 C6 #9 C2 #5 3.676 -0.020 0.241 -0.260 1.297 4.075 0.067 H1 #10 N1 #2 3.273 -0.008 0.104 -0.112 6.302 3.633 0.028 H1 #10 N2 #3 3.308 -0.021 0.076 -0.097 -7.864 3.563 0.030 H1 #10 C5 #8 2.998 0.075 0.259 -0.184 2.219 3.599 0.028 H1 #10 C6 #9 2.965 0.095 0.293 -0.198 2.230 3.599 0.028 H2 #11 N2 #3 3.348 -0.024 0.065 -0.089 0.000 3.563 0.030 H2 #11 C3 #6 2.746 0.593 0.990 -0.397 0.000 3.793 0.025 H2 #11 C4 #7 4.043 -0.022 0.011 -0.032 0.000 3.793 0.025 H2 #11 H1 #10 2.727 -0.012 0.063 -0.075 0.000 2.970 0.022 H3 #12 N2 #3 2.768 0.284 0.589 -0.306 0.000 3.563 0.030 H3 #12 C3 #6 3.292 0.017 0.141 -0.124 0.000 3.793 0.025 H4 #13 N2 #3 2.757 0.300 0.614 -0.313 0.000 3.563 0.030 H4 #13 C3 #6 3.304 0.014 0.135 -0.121 0.000 3.793 0.025 H5 #14 S1 #1 4.464 -0.033 0.015 -0.048 0.000 4.159 0.038 H5 #14 N1 #2 3.410 -0.023 0.063 -0.086 0.000 3.633 0.028 H5 #14 C2 #5 4.049 -0.021 0.011 -0.032 0.000 3.793 0.025 H5 #14 C3 #6 2.747 0.591 0.986 -0.395 0.000 3.793 0.025 H5 #14 H1 #10 2.730 -0.013 0.062 -0.075 0.000 2.970 0.022 H6 #15 S1 #1 3.137 0.549 1.022 -0.472 0.000 4.159 0.038 H6 #15 N1 #2 3.041 0.068 0.248 -0.181 0.000 3.633 0.028 H6 #15 C1 #4 3.450 -0.024 0.053 -0.077 0.000 3.633 0.027 H6 #15 C3 #6 3.175 0.058 0.214 -0.156 0.000 3.793 0.025 H7 #16 S1 #1 3.174 0.468 0.906 -0.438 0.000 4.159 0.038 H7 #16 N1 #2 2.782 0.334 0.654 -0.320 0.000 3.633 0.028 H7 #16 C1 #4 3.042 0.065 0.239 -0.174 0.000 3.633 0.027 H7 #16 C3 #6 3.370 0.001 0.107 -0.106 0.000 3.793 0.025 N1C #17 N2 #3 2.786 2.263 3.608 -1.345 -34.791 3.938 0.072 N1C #17 C2 #5 4.055 -0.069 0.078 -0.147 4.888 4.095 0.069 N1C #17 C3 #6 4.523 -0.053 0.019 -0.072 -6.106 4.095 0.069 N1C #17 C4 #7 3.671 -0.012 0.269 -0.281 -12.443 4.095 0.069 N1C #17 C6 #9 4.405 -0.052 0.018 -0.070 7.521 3.961 0.070 N2C #18 S1 #1 3.859 0.013 0.538 -0.525 17.113 4.358 0.119 N2C #18 N1 #2 2.786 2.264 3.609 -1.345 -34.792 3.938 0.072 N2C #18 N2 #3 3.012 0.721 1.478 -0.757 54.173 3.890 0.072 N2C #18 C2 #5 4.094 -0.067 0.060 -0.127 -6.105 4.055 0.068 N2C #18 C3 #6 4.586 -0.047 0.014 -0.060 7.594 4.055 0.068 N2C #18 C4 #7 3.901 -0.064 0.111 -0.175 19.696 4.055 0.068 C4C #19 S1 #1 3.371 1.791 3.355 -1.564 9.174 4.459 0.128 C4C #19 N1 #2 3.671 -0.012 0.269 -0.281 -12.443 4.095 0.069 C4C #19 N2 #3 3.901 -0.064 0.111 -0.175 19.696 4.055 0.068 C2C #20 S1 #1 4.785 -0.110 0.051 -0.161 -2.813 4.459 0.128 C2C #20 N1 #2 4.055 -0.069 0.078 -0.147 4.888 4.095 0.069 C2C #20 N2 #3 4.094 -0.067 0.060 -0.127 -6.105 4.055 0.068 C2C #20 C1 #4 3.480 0.105 0.490 -0.386 3.027 4.095 0.067 C3C #21 S1 #1 4.606 -0.122 0.084 -0.207 4.066 4.459 0.128 C3C #21 N1 #2 4.523 -0.053 0.019 -0.072 -6.106 4.095 0.069 C3C #21 N2 #3 4.586 -0.047 0.014 -0.060 7.594 4.055 0.068 C3C #21 C1 #4 3.615 0.012 0.314 -0.301 -4.057 4.095 0.067 C6C #22 S1 #1 3.376 1.232 2.495 -1.263 -6.630 4.372 0.118 C6C #22 N1 #2 4.405 -0.052 0.018 -0.070 7.521 3.961 0.070 C6C #22 C1 #4 3.191 0.357 0.909 -0.552 5.506 3.961 0.068 C6C #22 N2C #18 3.698 -0.059 0.143 -0.203 -8.455 3.914 0.070 C6C #22 C2C #20 3.676 -0.020 0.240 -0.260 1.297 4.075 0.067 C5C #23 N1C #17 3.569 -0.019 0.257 -0.276 6.983 3.961 0.070 C5C #23 C4C #19 3.669 -0.018 0.246 -0.263 -4.019 4.075 0.067 H1C #24 N1C #17 3.273 -0.008 0.104 -0.112 6.302 3.633 0.028 H1C #24 N2C #18 3.307 -0.021 0.076 -0.097 -7.865 3.563 0.030 H1C #24 C6C #22 2.966 0.095 0.293 -0.198 2.230 3.599 0.028 H1C #24 C5C #23 2.998 0.075 0.259 -0.184 2.219 3.599 0.028 H5C #25 S1 #1 4.464 -0.033 0.015 -0.048 0.000 4.159 0.038 H5C #25 N1C #17 3.410 -0.023 0.063 -0.086 0.000 3.633 0.028 H5C #25 C2C #20 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H5C #25 C3C #21 2.747 0.591 0.986 -0.396 0.000 3.793 0.025 H5C #25 H1C #24 2.730 -0.013 0.062 -0.075 0.000 2.970 0.022 H6C #26 S1 #1 3.137 0.549 1.021 -0.472 0.000 4.159 0.038 H6C #26 C1 #4 3.450 -0.024 0.053 -0.077 0.000 3.633 0.027 H6C #26 N1C #17 3.041 0.068 0.248 -0.181 0.000 3.633 0.028 H6C #26 C3C #21 3.175 0.058 0.214 -0.156 0.000 3.793 0.025 H7C #27 S1 #1 3.174 0.468 0.906 -0.438 0.000 4.159 0.038 H7C #27 C1 #4 3.042 0.065 0.239 -0.174 0.000 3.633 0.027 H7C #27 N1C #17 2.781 0.334 0.655 -0.320 0.000 3.633 0.028 H7C #27 C3C #21 3.370 0.001 0.107 -0.106 0.000 3.793 0.025 H2C #28 N2C #18 3.348 -0.024 0.065 -0.089 0.000 3.563 0.030 H2C #28 C4C #19 4.043 -0.022 0.011 -0.032 0.000 3.793 0.025 H2C #28 C3C #21 2.746 0.593 0.990 -0.396 0.000 3.793 0.025 H2C #28 H1C #24 2.727 -0.012 0.063 -0.075 0.000 2.970 0.022 H3C #29 N2C #18 2.768 0.284 0.589 -0.306 0.000 3.563 0.030 H3C #29 C3C #21 3.292 0.017 0.141 -0.124 0.000 3.793 0.025 H4C #30 N2C #18 2.757 0.300 0.614 -0.314 0.000 3.563 0.030 H4C #30 C3C #21 3.304 0.014 0.135 -0.121 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N'-DIMETHYL-1,6-DIAZACYCLODECA-3,8-DIYNE 981051419 New Structure Name/Conformational Index: KOJKID RING 1 HAS 1 SUBRINGS ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR C1 #2 CR C2 #3 CSP C3 #4 CSP C4 #5 CR C5 #6 CR H1 #7 HC H2 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC H6 #12 HC H7 #13 HC C4B #14 CR C3B #15 CSP N1B #16 NR H3B #17 HC H4B #18 HC C2B #19 CSP C1B #20 CR C5B #21 CR H1B #22 HC H2B #23 HC H5B #24 HC H6B #25 HC H7B #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 8 C1 #2 1 C2 #3 4 C3 #4 4 C4 #5 1 C5 #6 1 H1 #7 5 H2 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 H6 #12 5 H7 #13 5 C4B #14 1 C3B #15 4 N1B #16 8 H3B #17 5 H4B #18 5 C2B #19 4 C1B #20 1 C5B #21 1 H1B #22 5 H2B #23 5 H5B #24 5 H6B #25 5 H7B #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 H7 #13 0.000 C4B #14 0.000 C3B #15 0.000 N1B #16 0.000 H3B #17 0.000 H4B #18 0.000 C2B #19 0.000 C1B #20 0.000 C5B #21 0.000 H1B #22 0.000 H2B #23 0.000 H5B #24 0.000 H6B #25 0.000 H7B #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.810 C1 #2 0.470 C2 #3 -0.200 C3 #4 -0.200 C4 #5 0.470 C5 #6 0.270 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 H7 #13 0.000 C4B #14 0.470 C3B #15 -0.200 N1B #16 -0.810 H3B #17 0.000 H4B #18 0.000 C2B #19 -0.200 C1B #20 0.470 C5B #21 0.270 H1B #22 0.000 H2B #23 0.000 H5B #24 0.000 H6B #25 0.000 H7B #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 2.90852 Bond Stretching 1.01504 Angle Bending 12.69433 Out-of-Plane Bending 0.00000 Stretch-Bend 1.09141 Bond Torsion Rotatable Bonds 0.18394 Ring Bonds -1.40056 Total Torsion -1.21662 Nonbonded vdW Repulsion 47.21912 vdW Attraction -26.95506 Net vdW 20.26406 Electrostatic -30.93970 RMS gradient = 3.07E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 8 1 0 1.473 1.451 0.022 0.170 5.084 N1 #1 C4 #5 8 1 0 1.473 1.451 0.022 0.170 5.084 N1 #1 C5 #6 8 1 0 1.459 1.451 0.008 0.021 5.084 C1 #2 C2 #3 1 4 0 1.472 1.459 0.013 0.054 4.707 C1 #2 H1 #7 1 5 0 1.097 1.093 0.004 0.006 4.766 C1 #2 H2 #8 1 5 0 1.097 1.093 0.004 0.006 4.766 C2 #3 C3 #4 4 4 0 1.203 1.200 0.003 0.009 15.206 C3 #4 C4B #14 4 1 0 1.472 1.459 0.013 0.053 4.707 C4 #5 H3 #9 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #5 H4 #10 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #5 C3B #15 1 4 0 1.472 1.459 0.013 0.054 4.707 C5 #6 H5 #11 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #6 H6 #12 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #6 H7 #13 1 5 0 1.095 1.093 0.002 0.002 4.766 C4B #14 N1B #16 1 8 0 1.473 1.451 0.022 0.170 5.084 C4B #14 H3B #17 1 5 0 1.097 1.093 0.004 0.006 4.766 C4B #14 H4B #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C3B #15 C2B #19 4 4 0 1.203 1.200 0.003 0.009 15.206 N1B #16 C1B #20 8 1 0 1.473 1.451 0.022 0.170 5.084 N1B #16 C5B #21 8 1 0 1.459 1.451 0.008 0.022 5.084 C2B #19 C1B #20 4 1 0 1.472 1.459 0.013 0.054 4.707 C1B #20 H1B #22 1 5 0 1.097 1.093 0.004 0.006 4.766 C1B #20 H2B #23 1 5 0 1.097 1.093 0.004 0.006 4.766 C5B #21 H5B #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C5B #21 H6B #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C5B #21 H7B #26 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.0150 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 1 8 1 0 114.965 107.018 7.947 1.425 1.090 C1 N1 #1 C5 1 8 1 0 113.033 107.018 6.015 0.828 1.090 C4 N1 #1 C5 1 8 1 0 113.030 107.018 6.012 0.827 1.090 N1 C1 #2 C2 8 1 4 0 114.741 111.063 3.678 0.317 1.099 N1 C1 #2 H1 8 1 5 0 108.927 110.297 -1.370 0.027 0.653 N1 C1 #2 H2 8 1 5 0 108.854 110.297 -1.443 0.030 0.653 C2 C1 #2 H1 4 1 5 0 109.402 111.417 -2.015 0.056 0.615 C2 C1 #2 H2 4 1 5 0 109.210 111.417 -2.207 0.067 0.615 H1 C1 #2 H2 5 1 5 0 105.282 108.836 -3.554 0.146 0.516 C1 C2 #3 C3 1 4 4 0 170.256 180.000 -9.744 0.878 0.423 C2 C3 #4 C4B 4 4 1 0 170.257 180.000 -9.743 0.878 0.423 N1 C4 #5 H3 8 1 5 0 108.855 110.297 -1.442 0.030 0.653 N1 C4 #5 H4 8 1 5 0 108.931 110.297 -1.366 0.027 0.653 N1 C4 #5 C3B 8 1 4 0 114.744 111.063 3.681 0.318 1.099 H3 C4 #5 H4 5 1 5 0 105.279 108.836 -3.557 0.147 0.516 H3 C4 #5 C3B 5 1 4 0 109.208 111.417 -2.209 0.067 0.615 H4 C4 #5 C3B 5 1 4 0 109.398 111.417 -2.019 0.056 0.615 N1 C5 #6 H5 8 1 5 0 110.454 110.297 0.157 0.000 0.653 N1 C5 #6 H6 8 1 5 0 110.447 110.297 0.150 0.000 0.653 N1 C5 #6 H7 8 1 5 0 113.357 110.297 3.060 0.131 0.653 H5 C5 #6 H6 5 1 5 0 106.288 108.836 -2.548 0.075 0.516 H5 C5 #6 H7 5 1 5 0 108.003 108.836 -0.833 0.008 0.516 H6 C5 #6 H7 5 1 5 0 108.002 108.836 -0.834 0.008 0.516 C3 C4B #14 N1B 4 1 8 0 114.740 111.063 3.677 0.317 1.099 C3 C4B #14 H3B 4 1 5 0 109.210 111.417 -2.207 0.067 0.615 C3 C4B #14 H4B 4 1 5 0 109.403 111.417 -2.014 0.055 0.615 N1B C4B #14 H3B 8 1 5 0 108.855 110.297 -1.442 0.030 0.653 N1B C4B #14 H4B 8 1 5 0 108.926 110.297 -1.371 0.027 0.653 H3B C4B #14 H4B 5 1 5 0 105.281 108.836 -3.555 0.146 0.516 C4 C3B #15 C2B 1 4 4 0 170.251 180.000 -9.749 0.879 0.423 C4B N1B #16 C1B 1 8 1 0 114.965 107.018 7.947 1.425 1.090 C4B N1B #16 C5B 1 8 1 0 113.033 107.018 6.015 0.828 1.090 C1B N1B #16 C5B 1 8 1 0 113.031 107.018 6.013 0.828 1.090 C3B C2B #19 C1B 4 4 1 0 170.260 180.000 -9.740 0.878 0.423 N1B C1B #20 C2B 8 1 4 0 114.741 111.063 3.678 0.317 1.099 N1B C1B #20 H1B 8 1 5 0 108.929 110.297 -1.368 0.027 0.653 N1B C1B #20 H2B 8 1 5 0 108.854 110.297 -1.443 0.030 0.653 C2B C1B #20 H1B 4 1 5 0 109.403 111.417 -2.014 0.055 0.615 C2B C1B #20 H2B 4 1 5 0 109.210 111.417 -2.207 0.067 0.615 H1B C1B #20 H2B 5 1 5 0 105.277 108.836 -3.559 0.147 0.516 N1B C5B #21 H5B 8 1 5 0 110.450 110.297 0.153 0.000 0.653 N1B C5B #21 H6B 8 1 5 0 110.451 110.297 0.154 0.000 0.653 N1B C5B #21 H7B 8 1 5 0 113.356 110.297 3.059 0.131 0.653 H5B C5B #21 H6B 5 1 5 0 106.293 108.836 -2.543 0.074 0.516 H5B C5B #21 H7B 5 1 5 0 108.001 108.836 -0.835 0.008 0.516 H6B C5B #21 H7B 5 1 5 0 108.002 108.836 -0.834 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 12.6943 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 1 8 1 0 114.965 7.947 0.022 0.137 0.312 C4 N1 #1 C1 1 8 1 0 114.965 7.947 0.022 0.137 0.312 C1 N1 #1 C5 1 8 1 0 113.033 6.015 0.022 0.104 0.312 C5 N1 #1 C1 1 8 1 0 113.033 6.015 0.008 0.036 0.312 C4 N1 #1 C5 1 8 1 0 113.030 6.012 0.022 0.104 0.312 C5 N1 #1 C4 1 8 1 0 113.030 6.012 0.008 0.036 0.312 N1 C1 #2 C2 8 1 4 0 114.741 3.678 0.022 0.061 0.300 C2 C1 #2 N1 4 1 8 0 114.741 3.678 0.013 0.035 0.300 N1 C1 #2 H1 8 1 5 0 108.927 -1.370 0.022 -0.027 0.358 H1 C1 #2 N1 5 1 8 0 108.927 -1.370 0.004 0.000 0.027 N1 C1 #2 H2 8 1 5 0 108.854 -1.443 0.022 -0.029 0.358 H2 C1 #2 N1 5 1 8 0 108.854 -1.443 0.004 0.000 0.027 C2 C1 #2 H1 4 1 5 0 109.402 -2.015 0.013 -0.019 0.300 H1 C1 #2 C2 5 1 4 0 109.402 -2.015 0.004 -0.002 0.100 C2 C1 #2 H2 4 1 5 0 109.210 -2.207 0.013 -0.021 0.300 H2 C1 #2 C2 5 1 4 0 109.210 -2.207 0.004 -0.002 0.100 H1 C1 #2 H2 5 1 5 0 105.282 -3.554 0.004 -0.004 0.115 H2 C1 #2 H1 5 1 5 0 105.282 -3.554 0.004 -0.004 0.115 N1 C4 #5 H3 8 1 5 0 108.855 -1.442 0.022 -0.029 0.358 H3 C4 #5 N1 5 1 8 0 108.855 -1.442 0.004 0.000 0.027 N1 C4 #5 H4 8 1 5 0 108.931 -1.366 0.022 -0.027 0.358 H4 C4 #5 N1 5 1 8 0 108.931 -1.366 0.004 0.000 0.027 N1 C4 #5 C3B 8 1 4 0 114.744 3.681 0.022 0.061 0.300 C3B C4 #5 N1 4 1 8 0 114.744 3.681 0.013 0.035 0.300 H3 C4 #5 H4 5 1 5 0 105.279 -3.557 0.004 -0.004 0.115 H4 C4 #5 H3 5 1 5 0 105.279 -3.557 0.004 -0.004 0.115 H3 C4 #5 C3B 5 1 4 0 109.208 -2.209 0.004 -0.002 0.100 C3B C4 #5 H3 4 1 5 0 109.208 -2.209 0.013 -0.021 0.300 H4 C4 #5 C3B 5 1 4 0 109.398 -2.019 0.004 -0.002 0.100 C3B C4 #5 H4 4 1 5 0 109.398 -2.019 0.013 -0.019 0.300 N1 C5 #6 H5 8 1 5 0 110.454 0.157 0.008 0.001 0.358 H5 C5 #6 N1 5 1 8 0 110.454 0.157 0.003 0.000 0.027 N1 C5 #6 H6 8 1 5 0 110.447 0.150 0.008 0.001 0.358 H6 C5 #6 N1 5 1 8 0 110.447 0.150 0.003 0.000 0.027 N1 C5 #6 H7 8 1 5 0 113.357 3.060 0.008 0.021 0.358 H7 C5 #6 N1 5 1 8 0 113.357 3.060 0.002 0.000 0.027 H5 C5 #6 H6 5 1 5 0 106.288 -2.548 0.003 -0.002 0.115 H6 C5 #6 H5 5 1 5 0 106.288 -2.548 0.003 -0.002 0.115 H5 C5 #6 H7 5 1 5 0 108.003 -0.833 0.003 -0.001 0.115 H7 C5 #6 H5 5 1 5 0 108.003 -0.833 0.002 -0.001 0.115 H6 C5 #6 H7 5 1 5 0 108.002 -0.834 0.003 -0.001 0.115 H7 C5 #6 H6 5 1 5 0 108.002 -0.834 0.002 -0.001 0.115 C3 C4B #14 N1B 4 1 8 0 114.740 3.677 0.013 0.035 0.300 N1B C4B #14 C3 8 1 4 0 114.740 3.677 0.022 0.061 0.300 C3 C4B #14 H3B 4 1 5 0 109.210 -2.207 0.013 -0.021 0.300 H3B C4B #14 C3 5 1 4 0 109.210 -2.207 0.004 -0.002 0.100 C3 C4B #14 H4B 4 1 5 0 109.403 -2.014 0.013 -0.019 0.300 H4B C4B #14 C3 5 1 4 0 109.403 -2.014 0.004 -0.002 0.100 N1B C4B #14 H3B 8 1 5 0 108.855 -1.442 0.022 -0.029 0.358 H3B C4B #14 N1B 5 1 8 0 108.855 -1.442 0.004 0.000 0.027 N1B C4B #14 H4B 8 1 5 0 108.926 -1.371 0.022 -0.027 0.358 H4B C4B #14 N1B 5 1 8 0 108.926 -1.371 0.004 0.000 0.027 H3B C4B #14 H4B 5 1 5 0 105.281 -3.555 0.004 -0.004 0.115 H4B C4B #14 H3B 5 1 5 0 105.281 -3.555 0.004 -0.004 0.115 C4B N1B #16 C1B 1 8 1 0 114.965 7.947 0.022 0.137 0.312 C1B N1B #16 C4B 1 8 1 0 114.965 7.947 0.022 0.137 0.312 C4B N1B #16 C5B 1 8 1 0 113.033 6.015 0.022 0.104 0.312 C5B N1B #16 C4B 1 8 1 0 113.033 6.015 0.008 0.036 0.312 C1B N1B #16 C5B 1 8 1 0 113.031 6.013 0.022 0.104 0.312 C5B N1B #16 C1B 1 8 1 0 113.031 6.013 0.008 0.036 0.312 N1B C1B #20 C2B 8 1 4 0 114.741 3.678 0.022 0.061 0.300 C2B C1B #20 N1B 4 1 8 0 114.741 3.678 0.013 0.035 0.300 N1B C1B #20 H1B 8 1 5 0 108.929 -1.368 0.022 -0.027 0.358 H1B C1B #20 N1B 5 1 8 0 108.929 -1.368 0.004 0.000 0.027 N1B C1B #20 H2B 8 1 5 0 108.854 -1.443 0.022 -0.029 0.358 H2B C1B #20 N1B 5 1 8 0 108.854 -1.443 0.004 0.000 0.027 C2B C1B #20 H1B 4 1 5 0 109.403 -2.014 0.013 -0.019 0.300 H1B C1B #20 C2B 5 1 4 0 109.403 -2.014 0.004 -0.002 0.100 C2B C1B #20 H2B 4 1 5 0 109.210 -2.207 0.013 -0.021 0.300 H2B C1B #20 C2B 5 1 4 0 109.210 -2.207 0.004 -0.002 0.100 H1B C1B #20 H2B 5 1 5 0 105.277 -3.559 0.004 -0.004 0.115 H2B C1B #20 H1B 5 1 5 0 105.277 -3.559 0.004 -0.004 0.115 N1B C5B #21 H5B 8 1 5 0 110.450 0.153 0.008 0.001 0.358 H5B C5B #21 N1B 5 1 8 0 110.450 0.153 0.003 0.000 0.027 N1B C5B #21 H6B 8 1 5 0 110.451 0.154 0.008 0.001 0.358 H6B C5B #21 N1B 5 1 8 0 110.451 0.154 0.003 0.000 0.027 N1B C5B #21 H7B 8 1 5 0 113.356 3.059 0.008 0.021 0.358 H7B C5B #21 N1B 5 1 8 0 113.356 3.059 0.002 0.000 0.027 H5B C5B #21 H6B 5 1 5 0 106.293 -2.543 0.003 -0.002 0.115 H6B C5B #21 H5B 5 1 5 0 106.293 -2.543 0.003 -0.002 0.115 H5B C5B #21 H7B 5 1 5 0 108.001 -0.835 0.003 -0.001 0.115 H7B C5B #21 H5B 5 1 5 0 108.001 -0.835 0.002 -0.001 0.115 H6B C5B #21 H7B 5 1 5 0 108.002 -0.834 0.003 -0.001 0.115 H7B C5B #21 H6B 5 1 5 0 108.002 -0.834 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.0914 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 C5 #6 1 8 1 1 43.298 0.000 0.000 C1 N1 C5 C4 #5 1 8 1 1 -42.498 0.000 0.000 C4 N1 C5 C1 #2 1 8 1 1 42.497 0.000 0.000 C4B N1B C1B C5B #21 1 8 1 1 43.296 0.000 0.000 C4B N1B C5B C1B #20 1 8 1 1 -42.497 0.000 0.000 C1B N1B C5B C4B #14 1 8 1 1 42.496 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #1 C4 #5 H3 1 8 1 5 0 169.412 0.032 0.393 -0.385 0.562 C1 N1 #1 C4 #5 H4 1 8 1 5 0 55.112 0.059 0.393 -0.385 0.562 C1 N1 #1 C4 #5 C3B 1 8 1 4 0 -67.891 -0.236 0.000 -0.300 0.500 C1 N1 #1 C5 #6 H5 1 8 1 5 0 -172.258 0.018 0.393 -0.385 0.562 C1 N1 #1 C5 #6 H6 1 8 1 5 0 -54.966 0.061 0.393 -0.385 0.562 C1 N1 #1 C5 #6 H7 1 8 1 5 0 66.384 -0.032 0.393 -0.385 0.562 C2 C1 #2 N1 #1 C4 4 1 8 1 0 67.891 -0.236 0.000 -0.300 0.500 C2 C1 #2 N1 #1 C5 4 1 8 1 0 -63.933 -0.237 0.000 -0.300 0.500 C3 C4B #14 N1B #16 C1B 4 1 8 1 0 67.892 -0.236 0.000 -0.300 0.500 C3 C4B #14 N1B #16 C5B 4 1 8 1 0 -63.934 -0.237 0.000 -0.300 0.500 C4 N1 #1 C1 #2 H1 1 8 1 5 0 -55.112 0.059 0.393 -0.385 0.562 C4 N1 #1 C1 #2 H2 1 8 1 5 0 -169.413 0.032 0.393 -0.385 0.562 C4 N1 #1 C5 #6 H5 1 8 1 5 0 54.971 0.061 0.393 -0.385 0.562 C4 N1 #1 C5 #6 H6 1 8 1 5 0 172.263 0.018 0.393 -0.385 0.562 C4 N1 #1 C5 #6 H7 1 8 1 5 0 -66.387 -0.032 0.393 -0.385 0.562 C5 N1 #1 C1 #2 H1 1 8 1 5 0 173.064 0.014 0.393 -0.385 0.562 C5 N1 #1 C1 #2 H2 1 8 1 5 0 58.763 0.018 0.393 -0.385 0.562 C5 N1 #1 C4 #5 H3 1 8 1 5 0 -58.763 0.018 0.393 -0.385 0.562 C5 N1 #1 C4 #5 H4 1 8 1 5 0 -173.063 0.014 0.393 -0.385 0.562 C5 N1 #1 C4 #5 C3B 1 8 1 4 0 63.934 -0.237 0.000 -0.300 0.500 C4B N1B #16 C1B #20 C2B 1 8 1 4 0 -67.891 -0.236 0.000 -0.300 0.500 C4B N1B #16 C1B #20 H1B 1 8 1 5 0 55.116 0.059 0.393 -0.385 0.562 C4B N1B #16 C1B #20 H2B 1 8 1 5 0 169.413 0.032 0.393 -0.385 0.562 C4B N1B #16 C5B #21 H5B 1 8 1 5 0 -54.965 0.061 0.393 -0.385 0.562 C4B N1B #16 C5B #21 H6B 1 8 1 5 0 -172.263 0.018 0.393 -0.385 0.562 C4B N1B #16 C5B #21 H7B 1 8 1 5 0 66.385 -0.032 0.393 -0.385 0.562 H3B C4B #14 N1B #16 C1B 5 1 8 1 0 -169.412 0.032 0.393 -0.385 0.562 H3B C4B #14 N1B #16 C5B 5 1 8 1 0 58.762 0.018 0.393 -0.385 0.562 H4B C4B #14 N1B #16 C1B 5 1 8 1 0 -55.112 0.059 0.393 -0.385 0.562 H4B C4B #14 N1B #16 C5B 5 1 8 1 0 173.062 0.014 0.393 -0.385 0.562 C2B C1B #20 N1B #16 C5B 4 1 8 1 0 63.936 -0.237 0.000 -0.300 0.500 C1B N1B #16 C5B #21 H5B 1 8 1 5 0 172.262 0.018 0.393 -0.385 0.562 C1B N1B #16 C5B #21 H6B 1 8 1 5 0 54.965 0.061 0.393 -0.385 0.562 C1B N1B #16 C5B #21 H7B 1 8 1 5 0 -66.387 -0.032 0.393 -0.385 0.562 C5B N1B #16 C1B #20 H1B 1 8 1 5 0 -173.057 0.014 0.393 -0.385 0.562 C5B N1B #16 C1B #20 H2B 1 8 1 5 0 -58.760 0.018 0.393 -0.385 0.562 TOTAL TORSION STRAIN ENERGY = -1.2166 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -10.492 20.264 47.219 -26.955 -30.940 0.184 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 N1 #1 3.477 0.111 0.513 -0.402 11.440 4.093 0.070 C4 #5 C2 #3 3.094 0.818 1.586 -0.768 -7.446 4.053 0.067 C4 #5 C3 #4 3.809 -0.054 0.146 -0.200 -8.088 4.053 0.067 C5 #6 C2 #3 3.014 1.160 2.069 -0.909 -4.389 4.053 0.067 C5 #6 C3 #4 3.784 -0.051 0.159 -0.209 -4.677 4.053 0.067 H1 #7 C3 #4 3.201 0.038 0.182 -0.144 0.000 3.763 0.025 H1 #7 C4 #5 2.698 0.439 0.802 -0.362 0.000 3.599 0.028 H1 #7 C5 #6 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028 H2 #8 C3 #4 3.257 0.020 0.149 -0.128 0.000 3.763 0.025 H2 #8 C4 #5 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028 H2 #8 C5 #6 2.681 0.478 0.856 -0.378 0.000 3.599 0.028 H3 #9 C1 #2 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028 H3 #9 C5 #6 2.681 0.478 0.856 -0.378 0.000 3.599 0.028 H4 #10 C1 #2 2.698 0.439 0.802 -0.362 0.000 3.599 0.028 H4 #10 C2 #3 3.426 -0.011 0.081 -0.092 0.000 3.763 0.025 H4 #10 C5 #6 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028 H4 #10 H1 #7 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H5 #11 C1 #2 3.391 -0.023 0.060 -0.083 0.000 3.599 0.028 H5 #11 C4 #5 2.672 0.498 0.884 -0.386 0.000 3.599 0.028 H5 #11 H3 #9 2.439 0.078 0.234 -0.155 0.000 2.970 0.022 H6 #12 C1 #2 2.672 0.498 0.884 -0.386 0.000 3.599 0.028 H6 #12 C2 #3 3.331 0.003 0.114 -0.111 0.000 3.763 0.025 H6 #12 C4 #5 3.391 -0.023 0.060 -0.083 0.000 3.599 0.028 H6 #12 H2 #8 2.439 0.078 0.234 -0.155 0.000 2.970 0.022 H7 #13 C1 #2 2.802 0.258 0.542 -0.284 0.000 3.599 0.028 H7 #13 C2 #3 2.801 0.430 0.769 -0.339 0.000 3.763 0.025 H7 #13 C3 #4 3.240 0.025 0.158 -0.133 0.000 3.763 0.025 H7 #13 C4 #5 2.802 0.258 0.542 -0.284 0.000 3.599 0.028 C4B #14 C1 #2 4.104 -0.064 0.040 -0.103 13.244 3.938 0.068 C3B #15 C1 #2 3.094 0.818 1.586 -0.768 -7.446 4.053 0.067 C3B #15 C2 #3 2.982 1.807 2.961 -1.155 4.381 4.154 0.068 C3B #15 C3 #4 3.216 0.680 1.392 -0.713 4.067 4.154 0.068 C3B #15 C5 #6 3.014 1.160 2.069 -0.909 -4.389 4.053 0.067 C3B #15 H1 #7 3.426 -0.011 0.081 -0.092 0.000 3.763 0.025 C3B #15 H5 #11 3.331 0.003 0.114 -0.111 0.000 3.763 0.025 C3B #15 H7 #13 2.801 0.430 0.769 -0.339 0.000 3.763 0.025 C3B #15 C4B #14 3.809 -0.054 0.146 -0.200 -8.088 4.053 0.067 N1B #16 C2 #3 3.477 0.111 0.513 -0.402 11.440 4.093 0.070 N1B #16 C3B #15 3.477 0.111 0.513 -0.402 11.440 4.093 0.070 H3B #17 C2 #3 3.257 0.020 0.149 -0.129 0.000 3.763 0.025 H4B #18 C2 #3 3.201 0.038 0.182 -0.144 0.000 3.763 0.025 C2B #19 N1 #1 3.477 0.111 0.513 -0.402 11.440 4.093 0.070 C2B #19 C1 #2 3.809 -0.054 0.146 -0.200 -8.088 4.053 0.067 C2B #19 C2 #3 3.216 0.680 1.393 -0.713 4.068 4.154 0.068 C2B #19 C3 #4 2.982 1.807 2.962 -1.155 4.381 4.154 0.068 C2B #19 C5 #6 3.784 -0.051 0.159 -0.209 -4.677 4.053 0.067 C2B #19 H3 #9 3.257 0.020 0.149 -0.129 0.000 3.763 0.025 C2B #19 H4 #10 3.201 0.038 0.182 -0.144 0.000 3.763 0.025 C2B #19 H7 #13 3.240 0.025 0.158 -0.133 0.000 3.763 0.025 C2B #19 C4B #14 3.094 0.818 1.586 -0.768 -7.446 4.053 0.067 C2B #19 H4B #18 3.426 -0.011 0.081 -0.092 0.000 3.763 0.025 C1B #20 C2 #3 3.809 -0.054 0.146 -0.200 -8.088 4.053 0.067 C1B #20 C3 #4 3.094 0.818 1.586 -0.768 -7.446 4.053 0.067 C1B #20 C4 #5 4.104 -0.064 0.040 -0.103 13.244 3.938 0.068 C1B #20 H3B #17 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028 C1B #20 H4B #18 2.698 0.439 0.802 -0.363 0.000 3.599 0.028 C5B #21 C2 #3 3.784 -0.051 0.159 -0.209 -4.677 4.053 0.067 C5B #21 C3 #4 3.014 1.160 2.069 -0.909 -4.389 4.053 0.067 C5B #21 C3B #15 3.784 -0.051 0.159 -0.209 -4.677 4.053 0.067 C5B #21 H3B #17 2.681 0.478 0.856 -0.378 0.000 3.599 0.028 C5B #21 H4B #18 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028 C5B #21 C2B #19 3.014 1.160 2.069 -0.909 -4.389 4.053 0.067 H1B #22 C3 #4 3.426 -0.011 0.081 -0.092 0.000 3.763 0.025 H1B #22 C4B #14 2.698 0.439 0.802 -0.362 0.000 3.599 0.028 H1B #22 C3B #15 3.201 0.038 0.182 -0.144 0.000 3.763 0.025 H1B #22 H4B #18 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H1B #22 C5B #21 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028 H2B #23 C4B #14 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028 H2B #23 C3B #15 3.257 0.020 0.149 -0.129 0.000 3.763 0.025 H2B #23 C5B #21 2.681 0.478 0.856 -0.378 0.000 3.599 0.028 H5B #24 C3 #4 3.331 0.003 0.114 -0.111 0.000 3.763 0.025 H5B #24 C4B #14 2.672 0.498 0.884 -0.386 0.000 3.599 0.028 H5B #24 H3B #17 2.439 0.078 0.234 -0.155 0.000 2.970 0.022 H5B #24 C1B #20 3.391 -0.023 0.060 -0.083 0.000 3.599 0.028 H6B #25 C4B #14 3.391 -0.023 0.060 -0.083 0.000 3.599 0.028 H6B #25 C2B #19 3.331 0.003 0.114 -0.111 0.000 3.763 0.025 H6B #25 C1B #20 2.672 0.498 0.884 -0.386 0.000 3.599 0.028 H6B #25 H2B #23 2.439 0.078 0.234 -0.155 0.000 2.970 0.022 H7B #26 C2 #3 3.240 0.025 0.158 -0.133 0.000 3.763 0.025 H7B #26 C3 #4 2.801 0.430 0.769 -0.339 0.000 3.763 0.025 H7B #26 C4B #14 2.802 0.258 0.542 -0.284 0.000 3.599 0.028 H7B #26 C3B #15 3.240 0.025 0.158 -0.133 0.000 3.763 0.025 H7B #26 C2B #19 2.801 0.430 0.769 -0.339 0.000 3.763 0.025 H7B #26 C1B #20 2.802 0.258 0.542 -0.284 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-AMINO-1,3-DIMETHYL-5-NITROSOURACIL MONOHYDRATE 981051419 New Structure Name/Conformational Index: KOJZOY RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 CR C2 #3 CONN O1 #4 O=CN N2 #5 NC=O C3 #6 CR C4 #7 C=ON O2 #8 O=CN C5 #9 C=C N3 #10 N=O O3 #11 O=N C6 #12 C=C N4 #13 NC=C H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HNCC H6 #19 HNCC H2G #20 HC H4G #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 1 C2 #3 3 O1 #4 7 N2 #5 10 C3 #6 1 C4 #7 3 O2 #8 7 C5 #9 2 N3 #10 46 O3 #11 7 C6 #12 2 N4 #13 40 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 28 H6 #19 28 H2G #20 5 H4G #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 N2 #5 0.000 C3 #6 0.000 C4 #7 0.000 O2 #8 0.000 C5 #9 0.000 N3 #10 0.000 O3 #11 0.000 C6 #12 0.000 N4 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H2G #20 0.000 H4G #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.469 C1 #2 0.300 C2 #3 0.690 O1 #4 -0.570 N2 #5 -0.420 C3 #6 0.300 C4 #7 0.616 O2 #8 -0.570 C5 #9 0.308 N3 #10 -0.132 O3 #11 -0.162 C6 #12 0.209 N4 #13 -0.900 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.400 H6 #19 0.400 H2G #20 0.000 H4G #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -31.79263 Bond Stretching 2.60037 Angle Bending 6.59816 Out-of-Plane Bending -1.25605 Stretch-Bend -0.37461 Bond Torsion Rotatable Bonds 2.08562 Ring Bonds -0.08798 Total Torsion 1.99764 Nonbonded vdW Repulsion 53.89416 vdW Attraction -25.60521 Net vdW 28.28895 Electrostatic -69.64709 RMS gradient = 4.31E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 1 0 1.463 1.436 0.027 0.227 4.664 N1 #1 C2 #3 10 3 0 1.394 1.369 0.025 0.249 5.829 N1 #1 C6 #12 10 2 0 1.395 1.362 0.033 0.466 6.329 C1 #2 H1 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #2 H2 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #2 H2G #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #3 O1 #4 3 7 0 1.232 1.222 0.010 0.095 12.950 C2 #3 N2 #5 3 10 0 1.384 1.369 0.015 0.097 5.829 N2 #5 C3 #6 10 1 0 1.452 1.436 0.016 0.084 4.664 N2 #5 C4 #7 10 3 0 1.383 1.369 0.014 0.079 5.829 C3 #6 H3 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #6 H4 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #6 H4G #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #7 O2 #8 3 7 0 1.233 1.222 0.011 0.109 12.950 C4 #7 C5 #9 3 2 1 1.493 1.468 0.025 0.198 4.565 C5 #9 N3 #10 2 46 0 1.341 1.325 0.016 0.128 7.466 C5 #9 C6 #12 2 2 0 1.359 1.333 0.026 0.432 9.505 N3 #10 O3 #11 46 7 0 1.238 1.235 0.003 0.006 9.329 C6 #12 N4 #13 2 40 0 1.402 1.370 0.032 0.414 6.110 N4 #13 H5 #18 40 28 0 1.023 1.018 0.005 0.012 6.576 N4 #13 H6 #19 40 28 0 1.016 1.018 -0.002 0.002 6.576 TOTAL BOND STRAIN ENERGY = 2.6004 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C2 1 10 3 0 116.961 119.600 -2.639 0.128 0.821 C1 N1 #1 C6 1 10 2 0 119.257 118.916 0.341 0.003 1.004 C2 N1 #1 C6 3 10 2 0 123.771 120.703 3.068 0.202 1.000 N1 C1 #2 H1 10 1 5 0 112.445 107.646 4.799 0.361 0.740 N1 C1 #2 H2 10 1 5 0 108.928 107.646 1.282 0.026 0.740 N1 C1 #2 H2G 10 1 5 0 109.750 107.646 2.104 0.071 0.740 H1 C1 #2 H2 5 1 5 0 108.038 108.836 -0.798 0.007 0.516 H1 C1 #2 H2G 5 1 5 0 107.511 108.836 -1.325 0.020 0.516 H2 C1 #2 H2G 5 1 5 0 110.142 108.836 1.306 0.019 0.516 N1 C2 #3 O1 10 3 7 0 122.330 127.152 -4.822 0.478 0.907 N1 C2 #3 N2 10 3 10 0 116.169 114.923 1.246 0.054 1.612 O1 C2 #3 N2 7 3 10 0 121.498 127.152 -5.654 0.661 0.907 C2 N2 #5 C3 3 10 1 0 117.570 119.600 -2.030 0.075 0.821 C2 N2 #5 C4 3 10 3 0 123.821 120.274 3.547 0.191 0.709 C3 N2 #5 C4 1 10 3 0 117.778 119.600 -1.822 0.060 0.821 N2 C3 #6 H3 10 1 5 0 111.136 107.646 3.490 0.193 0.740 N2 C3 #6 H4 10 1 5 0 110.800 107.646 3.154 0.158 0.740 N2 C3 #6 H4G 10 1 5 0 108.369 107.646 0.723 0.008 0.740 H3 C3 #6 H4 5 1 5 0 108.594 108.836 -0.242 0.001 0.516 H3 C3 #6 H4G 5 1 5 0 109.000 108.836 0.164 0.000 0.516 H4 C3 #6 H4G 5 1 5 0 108.899 108.836 0.063 0.000 0.516 N2 C4 #7 O2 10 3 7 0 122.279 127.152 -4.873 0.488 0.907 N2 C4 #7 C5 10 3 2 1 116.212 111.721 4.491 0.446 1.042 O2 C4 #7 C5 7 3 2 1 121.508 122.623 -1.115 0.026 0.936 C4 C5 #9 N3 3 2 46 1 115.421 114.841 0.580 0.008 1.066 C4 C5 #9 C6 3 2 2 1 119.504 111.297 8.207 0.759 0.545 N3 C5 #9 C6 46 2 2 0 125.037 121.534 3.503 0.264 1.005 C5 N3 #10 O3 2 46 7 0 114.908 112.709 2.199 0.155 1.489 N1 C6 #12 C5 10 2 2 0 119.240 120.828 -1.588 0.056 1.003 N1 C6 #12 N4 10 2 40 0 118.588 126.034 -7.446 1.263 0.988 C5 C6 #12 N4 2 2 40 0 122.168 126.830 -4.662 0.380 0.773 C6 N4 #13 H5 2 40 28 0 112.166 111.053 1.113 0.021 0.767 C6 N4 #13 H6 2 40 28 0 111.922 111.053 0.869 0.013 0.767 H5 N4 #13 H6 28 40 28 0 109.652 109.160 0.492 0.003 0.560 TOTAL ANGLE STRAIN ENERGY = 6.5982 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C2 1 10 3 0 116.961 -2.639 0.027 0.004 -0.021 C2 N1 #1 C1 3 10 1 0 116.961 -2.639 0.025 -0.056 0.340 C1 N1 #1 C6 1 10 2 0 119.257 0.341 0.027 0.007 0.300 C6 N1 #1 C1 2 10 1 0 119.257 0.341 0.033 0.008 0.300 C2 N1 #1 C6 3 10 2 0 123.771 3.068 0.025 0.058 0.300 C6 N1 #1 C2 2 10 3 0 123.771 3.068 0.033 0.076 0.300 N1 C1 #2 H1 10 1 5 0 112.445 4.799 0.027 0.084 0.261 H1 C1 #2 N1 5 1 10 0 112.445 4.799 0.000 0.000 0.043 N1 C1 #2 H2 10 1 5 0 108.928 1.282 0.027 0.022 0.261 H2 C1 #2 N1 5 1 10 0 108.928 1.282 0.002 0.000 0.043 N1 C1 #2 H2G 10 1 5 0 109.750 2.104 0.027 0.037 0.261 H2G C1 #2 N1 5 1 10 0 109.750 2.104 0.002 0.000 0.043 H1 C1 #2 H2 5 1 5 0 108.038 -0.798 0.000 0.000 0.115 H2 C1 #2 H1 5 1 5 0 108.038 -0.798 0.002 0.000 0.115 H1 C1 #2 H2G 5 1 5 0 107.511 -1.325 0.000 0.000 0.115 H2G C1 #2 H1 5 1 5 0 107.511 -1.325 0.002 -0.001 0.115 H2 C1 #2 H2G 5 1 5 0 110.142 1.306 0.002 0.001 0.115 H2G C1 #2 H2 5 1 5 0 110.142 1.306 0.002 0.001 0.115 N1 C2 #3 O1 10 3 7 0 122.330 -4.822 0.025 -0.107 0.353 O1 C2 #3 N1 7 3 10 0 122.330 -4.822 0.010 -0.095 0.771 N1 C2 #3 N2 10 3 10 0 116.169 1.246 0.025 0.082 1.050 N2 C2 #3 N1 10 3 10 0 116.169 1.246 0.015 0.051 1.050 O1 C2 #3 N2 7 3 10 0 121.498 -5.654 0.010 -0.111 0.771 N2 C2 #3 O1 10 3 7 0 121.498 -5.654 0.015 -0.077 0.353 C2 N2 #5 C3 3 10 1 0 117.570 -2.030 0.015 -0.027 0.340 C3 N2 #5 C2 1 10 3 0 117.570 -2.030 0.016 0.002 -0.021 C2 N2 #5 C4 3 10 3 0 123.821 3.547 0.015 -0.030 -0.219 C4 N2 #5 C2 3 10 3 0 123.821 3.547 0.014 -0.027 -0.219 C3 N2 #5 C4 1 10 3 0 117.778 -1.822 0.016 0.002 -0.021 C4 N2 #5 C3 3 10 1 0 117.778 -1.822 0.014 -0.022 0.340 N2 C3 #6 H3 10 1 5 0 111.136 3.490 0.016 0.037 0.261 H3 C3 #6 N2 5 1 10 0 111.136 3.490 0.001 0.000 0.043 N2 C3 #6 H4 10 1 5 0 110.800 3.154 0.016 0.033 0.261 H4 C3 #6 N2 5 1 10 0 110.800 3.154 0.001 0.000 0.043 N2 C3 #6 H4G 10 1 5 0 108.369 0.723 0.016 0.008 0.261 H4G C3 #6 N2 5 1 10 0 108.369 0.723 0.002 0.000 0.043 H3 C3 #6 H4 5 1 5 0 108.594 -0.242 0.001 0.000 0.115 H4 C3 #6 H3 5 1 5 0 108.594 -0.242 0.001 0.000 0.115 H3 C3 #6 H4G 5 1 5 0 109.000 0.164 0.001 0.000 0.115 H4G C3 #6 H3 5 1 5 0 109.000 0.164 0.002 0.000 0.115 H4 C3 #6 H4G 5 1 5 0 108.899 0.063 0.001 0.000 0.115 H4G C3 #6 H4 5 1 5 0 108.899 0.063 0.002 0.000 0.115 N2 C4 #7 O2 10 3 7 0 122.279 -4.873 0.014 -0.060 0.353 O2 C4 #7 N2 7 3 10 0 122.279 -4.873 0.011 -0.103 0.771 N2 C4 #7 C5 10 3 2 1 116.212 4.491 0.014 0.094 0.600 C5 C4 #7 N2 2 3 10 1 116.212 4.491 0.025 0.085 0.298 O2 C4 #7 C5 7 3 2 1 121.508 -1.115 0.011 -0.024 0.794 C5 C4 #7 O2 2 3 7 1 121.508 -1.115 0.025 -0.015 0.214 C4 C5 #9 N3 3 2 46 1 115.421 0.580 0.025 0.011 0.300 N3 C5 #9 C4 46 2 3 1 115.421 0.580 0.016 0.007 0.300 C4 C5 #9 C6 3 2 2 2 119.504 8.207 0.025 0.058 0.112 C6 C5 #9 C4 2 2 3 2 119.504 8.207 0.026 0.082 0.155 N3 C5 #9 C6 46 2 2 0 125.037 3.503 0.016 0.041 0.300 C6 C5 #9 N3 2 2 46 0 125.037 3.503 0.026 0.068 0.300 C5 N3 #10 O3 2 46 7 0 114.908 2.199 0.016 0.026 0.300 O3 N3 #10 C5 7 46 2 0 114.908 2.199 0.003 0.005 0.300 N1 C6 #12 C5 10 2 2 0 119.240 -1.588 0.033 -0.040 0.300 C5 C6 #12 N1 2 2 10 0 119.240 -1.588 0.026 -0.031 0.300 N1 C6 #12 N4 10 2 40 0 118.588 -7.446 0.033 -0.185 0.300 N4 C6 #12 N1 40 2 10 0 118.588 -7.446 0.032 -0.178 0.300 C5 C6 #12 N4 2 2 40 0 122.168 -4.662 0.026 -0.087 0.289 N4 C6 #12 C5 40 2 2 0 122.168 -4.662 0.032 -0.145 0.390 C6 N4 #13 H5 2 40 28 0 112.166 1.113 0.032 0.030 0.342 H5 N4 #13 C6 28 40 2 0 112.166 1.113 0.005 0.002 0.156 C6 N4 #13 H6 2 40 28 0 111.922 0.869 0.032 0.024 0.342 H6 N4 #13 C6 28 40 2 0 111.922 0.869 -0.002 -0.001 0.156 H5 N4 #13 H6 28 40 28 0 109.652 0.492 0.005 0.001 0.094 H6 N4 #13 H5 28 40 28 0 109.652 0.492 -0.002 0.000 0.094 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3746 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 C6 #12 1 10 3 2 1.022 0.000 -0.020 C1 N1 C6 C2 #3 1 10 2 3 -1.044 0.000 -0.020 C2 N1 C6 C1 #2 3 10 2 1 1.096 -0.001 -0.020 N1 C2 O1 N2 #5 10 3 7 10 0.545 0.001 0.113 N1 C2 N2 O1 #4 10 3 10 7 -0.513 0.001 0.113 O1 C2 N2 N1 #1 7 3 10 10 0.540 0.001 0.113 C2 N2 C3 C4 #7 3 10 1 3 8.864 -0.034 -0.020 C2 N2 C4 C3 #6 3 10 3 1 -9.463 -0.039 -0.020 C3 N2 C4 C2 #3 1 10 3 3 8.881 -0.035 -0.020 N2 C4 O2 C5 #9 10 3 7 2 -0.079 0.000 0.116 N2 C4 C5 O2 #8 10 3 2 7 0.075 0.000 0.116 O2 C4 C5 N2 #5 7 3 2 10 -0.079 0.000 0.116 C4 C5 N3 C6 #12 3 2 46 2 1.845 0.001 0.020 C4 C5 C6 N3 #10 3 2 2 46 -1.915 0.002 0.020 N3 C5 C6 C4 #7 46 2 2 3 2.035 0.002 0.020 N1 C6 C5 N4 #13 10 2 2 40 0.673 0.000 0.020 N1 C6 N4 C5 #9 10 2 40 2 -0.669 0.000 0.020 C5 C6 N4 N1 #1 2 2 40 10 0.694 0.000 0.020 C6 N4 H5 H6 #19 2 40 28 28 -50.484 -0.391 -0.007 C6 N4 H6 H5 #18 2 40 28 28 50.365 -0.389 -0.007 H5 N4 H6 C6 #12 28 40 28 2 -49.343 -0.374 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.2560 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #3 N2 #5 C3 10 3 10 1 0 178.143 0.006 0.000 6.000 0.000 N1 C2 #3 N2 #5 C4 10 3 10 3 0 8.831 0.141 0.000 6.000 0.000 N1 C6 #12 C5 #9 C4 10 2 2 3 0 -1.081 0.004 0.000 12.000 0.000 N1 C6 #12 C5 #9 N3 10 2 2 46 0 -178.742 0.006 0.000 12.000 0.000 N1 C6 #12 N4 #13 H5 10 2 40 28 0 -167.917 0.162 0.000 3.700 0.000 N1 C6 #12 N4 #13 H6 10 2 40 28 0 -44.178 1.797 0.000 3.700 0.000 C1 N1 #1 C2 #3 O1 1 10 3 7 0 1.503 -0.461 -0.319 6.294 -0.147 C1 N1 #1 C2 #3 N2 1 10 3 10 0 -177.890 0.008 0.000 6.000 0.000 C1 N1 #1 C6 #12 C5 1 10 2 2 0 174.334 0.058 0.000 6.000 0.000 C1 N1 #1 C6 #12 N4 1 10 2 40 0 -4.900 0.044 0.000 6.000 0.000 C2 N1 #1 C1 #2 H1 3 10 1 5 0 9.019 -2.033 -2.099 1.363 0.021 C2 N1 #1 C1 #2 H2 3 10 1 5 0 -110.706 0.534 -2.099 1.363 0.021 C2 N1 #1 C1 #2 H2G 3 10 1 5 0 128.636 0.457 -2.099 1.363 0.021 C2 N1 #1 C6 #12 C5 3 10 2 2 0 -4.410 0.035 0.000 6.000 0.000 C2 N1 #1 C6 #12 N4 3 10 2 40 0 176.356 0.024 0.000 6.000 0.000 C2 N2 #5 C3 #6 H3 3 10 1 5 0 158.273 0.118 -2.099 1.363 0.021 C2 N2 #5 C3 #6 H4 3 10 1 5 0 37.439 -1.373 -2.099 1.363 0.021 C2 N2 #5 C3 #6 H4G 3 10 1 5 0 -81.982 0.147 -2.099 1.363 0.021 C2 N2 #5 C4 #7 O2 3 10 3 7 0 166.238 -0.040 0.776 -0.585 -0.145 C2 N2 #5 C4 #7 C5 3 10 3 2 2 -13.850 0.344 0.000 6.000 0.000 O1 C2 #3 N1 #1 C6 7 3 10 2 0 -179.726 0.000 0.000 6.000 0.000 O1 C2 #3 N2 #5 C3 7 3 10 1 0 -1.256 -0.463 -0.319 6.294 -0.147 O1 C2 #3 N2 #5 C4 7 3 10 3 0 -170.567 -0.019 0.776 -0.585 -0.145 N2 C2 #3 N1 #1 C6 10 3 10 2 0 0.881 0.001 0.000 6.000 0.000 N2 C4 #7 C5 #9 N3 10 3 2 46 1 -172.462 0.043 0.000 2.500 0.000 N2 C4 #7 C5 #9 C6 10 3 2 2 1 9.658 0.495 0.095 1.583 0.380 C3 N2 #5 C4 #7 O2 1 10 3 7 0 -3.053 -0.447 -0.319 6.294 -0.147 C3 N2 #5 C4 #7 C5 1 10 3 2 2 176.859 0.018 0.000 6.000 0.000 C4 N2 #5 C3 #6 H3 3 10 1 5 0 -31.757 -1.555 -2.099 1.363 0.021 C4 N2 #5 C3 #6 H4 3 10 1 5 0 -152.590 0.180 -2.099 1.363 0.021 C4 N2 #5 C3 #6 H4G 3 10 1 5 0 87.989 0.284 -2.099 1.363 0.021 C4 C5 #9 N3 #10 O3 3 2 46 7 2 128.840 1.092 0.000 1.800 0.000 C4 C5 #9 C6 #12 N4 3 2 2 40 0 178.124 0.013 0.000 12.000 0.000 O2 C4 #7 C5 #9 N3 7 3 2 46 1 7.450 0.042 0.000 2.500 0.000 O2 C4 #7 C5 #9 C6 7 3 2 2 1 -170.429 0.057 0.362 1.978 0.000 C5 C6 #12 N4 #13 H5 2 2 40 28 0 12.873 -0.286 0.000 3.756 -0.530 C5 C6 #12 N4 #13 H6 2 2 40 28 0 136.612 1.336 0.000 3.756 -0.530 N3 C5 #9 C6 #12 N4 46 2 2 40 0 0.463 0.001 0.000 12.000 0.000 O3 N3 #10 C5 #9 C6 7 46 2 2 0 -53.414 1.161 0.000 1.800 0.000 C6 N1 #1 C1 #2 H1 2 10 1 5 0 -169.810 0.021 0.000 0.000 0.300 C6 N1 #1 C1 #2 H2 2 10 1 5 0 70.465 0.022 0.000 0.000 0.300 C6 N1 #1 C1 #2 H2G 2 10 1 5 0 -50.193 0.019 0.000 0.000 0.300 TOTAL TORSION STRAIN ENERGY = 1.9976 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -39.273 28.289 53.894 -25.605 -69.647 2.086 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 C1 #2 2.729 1.497 2.531 -1.034 -15.330 3.747 0.067 N2 #5 C1 #2 3.688 -0.058 0.148 -0.206 -8.401 3.914 0.070 C3 #6 N1 #1 3.685 -0.057 0.150 -0.207 -9.388 3.914 0.070 C3 #6 O1 #4 2.711 1.622 2.701 -1.079 -15.432 3.747 0.067 C4 #7 N1 #1 2.777 2.275 3.606 -1.331 -25.442 3.938 0.070 C4 #7 C1 #2 4.235 -0.059 0.029 -0.087 14.317 3.961 0.068 C4 #7 O1 #4 3.554 -0.054 0.141 -0.195 -24.246 3.776 0.066 O2 #8 N1 #1 4.002 -0.059 0.027 -0.086 21.912 3.717 0.070 O2 #8 C2 #3 3.556 -0.054 0.140 -0.194 -27.164 3.776 0.066 O2 #8 C3 #6 2.730 1.493 2.526 -1.033 -15.327 3.747 0.067 C5 #9 C1 #2 3.707 -0.029 0.218 -0.247 6.136 4.075 0.067 C5 #9 C2 #3 2.835 2.661 4.097 -1.436 18.369 4.095 0.067 C5 #9 O1 #4 4.067 -0.058 0.037 -0.095 -14.179 3.916 0.061 C5 #9 C3 #6 3.778 -0.046 0.172 -0.218 6.021 4.075 0.067 N3 #10 N1 #1 3.641 -0.022 0.253 -0.275 4.185 4.032 0.071 N3 #10 C2 #3 4.172 -0.068 0.051 -0.119 -7.174 4.073 0.069 N3 #10 N2 #5 3.628 -0.018 0.264 -0.281 3.760 4.032 0.071 N3 #10 O2 #8 2.722 2.274 3.560 -1.286 6.771 3.889 0.064 O3 #11 N1 #1 4.146 -0.051 0.017 -0.068 6.006 3.717 0.070 O3 #11 C4 #7 3.353 0.002 0.287 -0.285 -7.289 3.776 0.066 O3 #11 O2 #8 3.728 -0.067 0.033 -0.099 8.105 3.493 0.076 C6 #12 O1 #4 3.584 -0.032 0.185 -0.217 -8.165 3.916 0.061 C6 #12 N2 #5 2.781 2.978 4.524 -1.546 -7.723 4.055 0.068 C6 #12 C3 #6 4.233 -0.063 0.041 -0.104 4.863 4.075 0.067 C6 #12 O2 #8 3.582 -0.032 0.186 -0.218 -8.168 3.916 0.061 C6 #12 O3 #11 2.827 1.522 2.524 -1.001 -2.928 3.916 0.061 N4 #13 C1 #2 2.783 2.079 3.344 -1.265 -23.744 3.914 0.070 N4 #13 C2 #3 3.711 -0.058 0.147 -0.205 -41.120 3.938 0.070 N4 #13 N2 #5 4.180 -0.062 0.028 -0.090 29.680 3.890 0.072 N4 #13 C4 #7 3.774 -0.065 0.119 -0.184 -36.080 3.938 0.070 N4 #13 N3 #10 2.876 2.029 3.284 -1.255 10.127 4.032 0.071 N4 #13 O3 #11 2.866 0.743 1.497 -0.754 16.583 3.717 0.070 H1 #14 C2 #3 2.529 1.031 1.600 -0.569 0.000 3.633 0.027 H1 #14 O1 #4 2.298 1.268 1.988 -0.720 0.000 3.280 0.036 H1 #14 C6 #12 3.389 -0.003 0.100 -0.102 0.000 3.793 0.025 H1 #14 N4 #13 3.864 -0.025 0.010 -0.035 0.000 3.563 0.030 H2 #15 C2 #3 3.087 0.044 0.202 -0.158 0.000 3.633 0.027 H2 #15 O1 #4 3.364 -0.035 0.026 -0.061 0.000 3.280 0.036 H2 #15 C6 #12 2.821 0.426 0.760 -0.334 0.000 3.793 0.025 H2 #15 N4 #13 2.841 0.187 0.445 -0.258 0.000 3.563 0.030 H3 #16 C2 #3 3.326 -0.015 0.083 -0.098 0.000 3.633 0.027 H3 #16 C4 #7 2.573 0.854 1.364 -0.510 0.000 3.633 0.027 H3 #16 O2 #8 2.429 0.663 1.168 -0.505 0.000 3.280 0.036 H3 #16 C5 #9 4.021 -0.022 0.012 -0.034 0.000 3.793 0.025 H4 #17 C2 #3 2.592 0.788 1.275 -0.487 0.000 3.633 0.027 H4 #17 O1 #4 2.437 0.635 1.129 -0.494 0.000 3.280 0.036 H4 #17 C4 #7 3.308 -0.012 0.089 -0.101 0.000 3.633 0.027 H5 #18 C5 #9 2.530 0.547 0.973 -0.427 11.908 3.403 0.031 H5 #18 N3 #10 2.481 0.682 1.171 -0.489 -6.939 3.384 0.033 H5 #18 O3 #11 2.160 0.003 0.088 -0.085 -9.725 2.443 0.019 H6 #19 N1 #1 2.594 -0.017 0.018 -0.035 -17.675 2.602 0.017 H6 #19 C1 #2 2.564 0.280 0.604 -0.324 15.247 3.276 0.033 H6 #19 C5 #9 3.172 -0.023 0.076 -0.099 9.536 3.403 0.031 H6 #19 H2 #15 2.247 0.113 0.286 -0.173 0.000 2.792 0.021 H2G #20 C2 #3 3.206 0.005 0.129 -0.124 0.000 3.633 0.027 H2G #20 O1 #4 3.569 -0.029 0.012 -0.042 0.000 3.280 0.036 H2G #20 C5 #9 3.966 -0.023 0.014 -0.037 0.000 3.793 0.025 H2G #20 C6 #12 2.694 0.739 1.186 -0.448 0.000 3.793 0.025 H2G #20 N4 #13 2.642 0.537 0.948 -0.412 0.000 3.563 0.030 H2G #20 H6 #19 2.547 -0.010 0.067 -0.077 0.000 2.792 0.021 H4G #21 C2 #3 2.859 0.215 0.475 -0.260 0.000 3.633 0.027 H4G #21 O1 #4 2.990 -0.017 0.115 -0.132 0.000 3.280 0.036 H4G #21 C4 #7 2.907 0.163 0.397 -0.234 0.000 3.633 0.027 H4G #21 O2 #8 3.064 -0.028 0.085 -0.113 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-CYANIMINO-2-ETHOXY-2-OXO-3,3,4-TRIMETHYL-1,4,2-DIAZAPHOSP 981051419 New Structure Name/Conformational Index: KOKMIG RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 7 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO2 O1 #2 OP O2 #3 OPO N1 #4 NC=N N2 #5 N=C N3 #6 NSP N4 #7 NC=N C1 #8 CR C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CGD C6 #13 CSP C7 #14 CR C8 #15 CR H1 #16 HNCN H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 32 O2 #3 6 N1 #4 40 N2 #5 9 N3 #6 42 N4 #7 40 C1 #8 1 C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 3 C6 #13 4 C7 #14 1 C8 #15 1 H1 #16 28 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.247 O1 #2 -0.700 O2 #3 -0.551 N1 #4 -0.726 N2 #5 -0.556 N3 #6 -0.557 N4 #7 -0.788 C1 #8 0.000 C2 #9 0.000 C3 #10 0.369 C4 #11 0.369 C5 #12 0.550 C6 #13 0.663 C7 #14 0.280 C8 #15 0.000 H1 #16 0.400 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -92.24141 Bond Stretching 2.00603 Angle Bending 8.59317 Out-of-Plane Bending -0.15764 Stretch-Bend 0.20723 Bond Torsion Rotatable Bonds -0.83362 Ring Bonds 5.25679 Total Torsion 4.42318 Nonbonded vdW Repulsion 37.77863 vdW Attraction -26.57968 Net vdW 11.19895 Electrostatic -118.51233 RMS gradient = 2.84E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 32 0 1.500 1.510 -0.010 0.057 8.296 P1 #1 O2 #3 25 6 0 1.618 1.630 -0.012 0.059 5.243 P1 #1 N1 #4 25 40 0 1.629 1.660 -0.031 0.346 4.629 P1 #1 C3 #10 25 1 0 1.860 1.810 0.050 0.479 2.980 O2 #3 C7 #14 6 1 0 1.418 1.418 0.000 0.000 5.047 N1 #4 C5 #12 40 3 0 1.367 1.370 -0.003 0.003 6.110 N1 #4 H1 #16 40 28 0 1.008 1.018 -0.010 0.052 6.576 N2 #5 C5 #12 9 3 0 1.295 1.290 0.005 0.015 10.077 N2 #5 C6 #13 9 4 1 1.335 1.338 -0.003 0.004 7.041 N3 #6 C6 #13 42 4 0 1.159 1.160 -0.001 0.001 16.582 N4 #7 C3 #10 40 1 0 1.486 1.446 0.040 0.527 4.922 N4 #7 C4 #11 40 1 0 1.454 1.446 0.008 0.025 4.922 N4 #7 C5 #12 40 3 0 1.388 1.370 0.018 0.138 6.110 C1 #8 C3 #10 1 1 0 1.532 1.508 0.024 0.172 4.258 C1 #8 H2 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #8 H3 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #8 H4 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #9 C3 #10 1 1 0 1.526 1.508 0.018 0.101 4.258 C2 #9 H5 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #9 H6 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #9 H7 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #11 H8 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #11 H9 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #11 H10 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #14 C8 #15 1 1 0 1.514 1.508 0.006 0.012 4.258 C7 #14 H11 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #14 H12 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #15 H13 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #15 H14 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #15 H15 #30 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.0060 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 6 0 113.214 109.688 3.526 0.399 1.501 O1 P1 #1 N1 32 25 40 0 122.434 119.057 3.377 0.274 1.122 O1 P1 #1 C3 32 25 1 0 114.296 107.891 6.405 1.019 1.186 O2 P1 #1 N1 6 25 40 0 106.515 105.601 0.914 0.025 1.380 O2 P1 #1 C3 6 25 1 0 105.314 98.288 7.026 1.435 1.394 N1 P1 #1 C3 40 25 1 0 92.208 93.644 -1.436 0.062 1.358 P1 O2 #3 C7 25 6 1 0 117.673 115.581 2.092 0.103 1.095 P1 N1 #4 C5 25 40 3 0 117.327 121.724 -4.397 0.358 0.820 P1 N1 #4 H1 25 40 28 0 121.584 120.000 1.584 0.026 0.485 C5 N1 #4 H1 3 40 28 0 119.344 114.808 4.536 0.306 0.700 C5 N2 #5 C6 3 9 4 1 118.153 113.272 4.881 0.602 1.194 C3 N4 #7 C4 1 40 1 0 119.876 113.703 6.173 0.850 1.064 C3 N4 #7 C5 1 40 3 0 116.488 118.319 -1.831 0.075 1.007 C4 N4 #7 C5 1 40 3 0 120.524 118.319 2.205 0.106 1.007 C3 C1 #8 H2 1 1 5 0 110.614 110.549 0.065 0.000 0.636 C3 C1 #8 H3 1 1 5 0 111.829 110.549 1.280 0.023 0.636 C3 C1 #8 H4 1 1 5 0 111.016 110.549 0.467 0.003 0.636 H2 C1 #8 H3 5 1 5 0 107.996 108.836 -0.840 0.008 0.516 H2 C1 #8 H4 5 1 5 0 107.435 108.836 -1.401 0.022 0.516 H3 C1 #8 H4 5 1 5 0 107.776 108.836 -1.060 0.013 0.516 C3 C2 #9 H5 1 1 5 0 111.260 110.549 0.711 0.007 0.636 C3 C2 #9 H6 1 1 5 0 112.108 110.549 1.559 0.034 0.636 C3 C2 #9 H7 1 1 5 0 110.571 110.549 0.022 0.000 0.636 H5 C2 #9 H6 5 1 5 0 107.435 108.836 -1.401 0.022 0.516 H5 C2 #9 H7 5 1 5 0 107.796 108.836 -1.040 0.012 0.516 H6 C2 #9 H7 5 1 5 0 107.475 108.836 -1.361 0.021 0.516 P1 C3 #10 N4 25 1 40 0 100.976 102.417 -1.441 0.049 1.062 P1 C3 #10 C1 25 1 1 0 110.153 112.356 -2.203 0.087 0.803 P1 C3 #10 C2 25 1 1 0 112.386 112.356 0.030 0.000 0.803 N4 C3 #10 C1 40 1 1 0 110.337 108.678 1.659 0.067 1.130 N4 C3 #10 C2 40 1 1 0 111.567 108.678 2.889 0.203 1.130 C1 C3 #10 C2 1 1 1 0 111.023 109.608 1.415 0.037 0.851 N4 C4 #11 H8 40 1 5 0 110.665 109.870 0.795 0.010 0.719 N4 C4 #11 H9 40 1 5 0 110.320 109.870 0.450 0.003 0.719 N4 C4 #11 H10 40 1 5 0 112.193 109.870 2.323 0.084 0.719 H8 C4 #11 H9 5 1 5 0 108.552 108.836 -0.284 0.001 0.516 H8 C4 #11 H10 5 1 5 0 106.922 108.836 -1.914 0.042 0.516 H9 C4 #11 H10 5 1 5 0 108.045 108.836 -0.791 0.007 0.516 N1 C5 #12 N2 40 3 9 0 127.945 128.078 -0.133 0.000 0.844 N1 C5 #12 N4 40 3 40 0 109.718 117.002 -7.284 1.401 1.146 N2 C5 #12 N4 9 3 40 0 122.337 128.078 -5.741 0.634 0.844 N2 C6 #13 N3 9 4 42 1 177.633 180.000 -2.367 0.066 0.537 O2 C7 #14 C8 6 1 1 0 108.652 108.133 0.519 0.006 0.992 O2 C7 #14 H11 6 1 5 0 110.083 108.577 1.506 0.038 0.781 O2 C7 #14 H12 6 1 5 0 108.925 108.577 0.348 0.002 0.781 C8 C7 #14 H11 1 1 5 0 110.097 110.549 -0.452 0.003 0.636 C8 C7 #14 H12 1 1 5 0 110.189 110.549 -0.360 0.002 0.636 H11 C7 #14 H12 5 1 5 0 108.881 108.836 0.045 0.000 0.516 C7 C8 #15 H13 1 1 5 0 110.581 110.549 0.032 0.000 0.636 C7 C8 #15 H14 1 1 5 0 110.645 110.549 0.096 0.000 0.636 C7 C8 #15 H15 1 1 5 0 110.928 110.549 0.379 0.002 0.636 H13 C8 #15 H14 5 1 5 0 106.891 108.836 -1.945 0.043 0.516 H13 C8 #15 H15 5 1 5 0 108.839 108.836 0.003 0.000 0.516 H14 C8 #15 H15 5 1 5 0 108.844 108.836 0.008 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 8.5932 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 6 0 113.214 3.526 -0.010 -0.026 0.300 O2 P1 #1 O1 6 25 32 0 113.214 3.526 -0.012 -0.033 0.300 O1 P1 #1 N1 32 25 40 0 122.434 3.377 -0.010 -0.025 0.300 N1 P1 #1 O1 40 25 32 0 122.434 3.377 -0.031 -0.079 0.300 O1 P1 #1 C3 32 25 1 0 114.296 6.405 -0.010 -0.047 0.300 C3 P1 #1 O1 1 25 32 0 114.296 6.405 0.050 0.240 0.300 O2 P1 #1 N1 6 25 40 0 106.515 0.914 -0.012 -0.009 0.300 N1 P1 #1 O2 40 25 6 0 106.515 0.914 -0.031 -0.022 0.300 O2 P1 #1 C3 6 25 1 0 105.314 7.026 -0.012 -0.066 0.300 C3 P1 #1 O2 1 25 6 0 105.314 7.026 0.050 0.263 0.300 N1 P1 #1 C3 40 25 1 0 92.208 -1.436 -0.031 0.034 0.300 C3 P1 #1 N1 1 25 40 0 92.208 -1.436 0.050 -0.054 0.300 P1 O2 #3 C7 25 6 1 0 117.673 2.092 -0.012 -0.033 0.500 C7 O2 #3 P1 1 6 25 0 117.673 2.092 0.000 0.001 0.300 P1 N1 #4 C5 25 40 3 0 117.327 -4.397 -0.031 0.172 0.500 C5 N1 #4 P1 3 40 25 0 117.327 -4.397 -0.003 0.009 0.300 P1 N1 #4 H1 25 40 28 0 121.584 1.584 -0.031 -0.043 0.350 H1 N1 #4 P1 28 40 25 0 121.584 1.584 -0.010 -0.002 0.050 C5 N1 #4 H1 3 40 28 0 119.344 4.536 -0.003 -0.007 0.228 H1 N1 #4 C5 28 40 3 0 119.344 4.536 -0.010 -0.012 0.104 C5 N2 #5 C6 3 9 4 2 118.153 4.881 0.005 0.017 0.300 C6 N2 #5 C5 4 9 3 2 118.153 4.881 -0.003 -0.011 0.300 C3 N4 #7 C4 1 40 1 0 119.876 6.173 0.040 0.187 0.300 C4 N4 #7 C3 1 40 1 0 119.876 6.173 0.008 0.039 0.300 C3 N4 #7 C5 1 40 3 0 116.488 -1.831 0.040 -0.055 0.300 C5 N4 #7 C3 3 40 1 0 116.488 -1.831 0.018 -0.025 0.300 C4 N4 #7 C5 1 40 3 0 120.524 2.205 0.008 0.014 0.300 C5 N4 #7 C4 3 40 1 0 120.524 2.205 0.018 0.030 0.300 C3 C1 #8 H2 1 1 5 0 110.614 0.065 0.024 0.001 0.227 H2 C1 #8 C3 5 1 1 0 110.614 0.065 0.002 0.000 0.070 C3 C1 #8 H3 1 1 5 0 111.829 1.280 0.024 0.018 0.227 H3 C1 #8 C3 5 1 1 0 111.829 1.280 0.002 0.000 0.070 C3 C1 #8 H4 1 1 5 0 111.016 0.467 0.024 0.006 0.227 H4 C1 #8 C3 5 1 1 0 111.016 0.467 0.003 0.000 0.070 H2 C1 #8 H3 5 1 5 0 107.996 -0.840 0.002 -0.001 0.115 H3 C1 #8 H2 5 1 5 0 107.996 -0.840 0.002 0.000 0.115 H2 C1 #8 H4 5 1 5 0 107.435 -1.401 0.002 -0.001 0.115 H4 C1 #8 H2 5 1 5 0 107.435 -1.401 0.003 -0.001 0.115 H3 C1 #8 H4 5 1 5 0 107.776 -1.060 0.002 -0.001 0.115 H4 C1 #8 H3 5 1 5 0 107.776 -1.060 0.003 -0.001 0.115 C3 C2 #9 H5 1 1 5 0 111.260 0.711 0.018 0.007 0.227 H5 C2 #9 C3 5 1 1 0 111.260 0.711 0.002 0.000 0.070 C3 C2 #9 H6 1 1 5 0 112.108 1.559 0.018 0.016 0.227 H6 C2 #9 C3 5 1 1 0 112.108 1.559 0.001 0.000 0.070 C3 C2 #9 H7 1 1 5 0 110.571 0.022 0.018 0.000 0.227 H7 C2 #9 C3 5 1 1 0 110.571 0.022 0.002 0.000 0.070 H5 C2 #9 H6 5 1 5 0 107.435 -1.401 0.002 -0.001 0.115 H6 C2 #9 H5 5 1 5 0 107.435 -1.401 0.001 -0.001 0.115 H5 C2 #9 H7 5 1 5 0 107.796 -1.040 0.002 -0.001 0.115 H7 C2 #9 H5 5 1 5 0 107.796 -1.040 0.002 0.000 0.115 H6 C2 #9 H7 5 1 5 0 107.475 -1.361 0.001 -0.001 0.115 H7 C2 #9 H6 5 1 5 0 107.475 -1.361 0.002 -0.001 0.115 P1 C3 #10 N4 25 1 40 0 100.976 -1.441 0.050 -0.090 0.500 N4 C3 #10 P1 40 1 25 0 100.976 -1.441 0.040 -0.044 0.300 P1 C3 #10 C1 25 1 1 0 110.153 -2.203 0.050 -0.137 0.500 C1 C3 #10 P1 1 1 25 0 110.153 -2.203 0.024 -0.040 0.300 P1 C3 #10 C2 25 1 1 0 112.386 0.030 0.050 0.002 0.500 C2 C3 #10 P1 1 1 25 0 112.386 0.030 0.018 0.000 0.300 N4 C3 #10 C1 40 1 1 0 110.337 1.659 0.040 0.050 0.300 C1 C3 #10 N4 1 1 40 0 110.337 1.659 0.024 0.030 0.300 N4 C3 #10 C2 40 1 1 0 111.567 2.889 0.040 0.087 0.300 C2 C3 #10 N4 1 1 40 0 111.567 2.889 0.018 0.040 0.300 C1 C3 #10 C2 1 1 1 0 111.023 1.415 0.024 0.018 0.206 C2 C3 #10 C1 1 1 1 0 111.023 1.415 0.018 0.014 0.206 N4 C4 #11 H8 40 1 5 0 110.665 0.795 0.008 0.006 0.335 H8 C4 #11 N4 5 1 40 0 110.665 0.795 0.002 0.000 0.023 N4 C4 #11 H9 40 1 5 0 110.320 0.450 0.008 0.003 0.335 H9 C4 #11 N4 5 1 40 0 110.320 0.450 0.002 0.000 0.023 N4 C4 #11 H10 40 1 5 0 112.193 2.323 0.008 0.017 0.335 H10 C4 #11 N4 5 1 40 0 112.193 2.323 0.000 0.000 0.023 H8 C4 #11 H9 5 1 5 0 108.552 -0.284 0.002 0.000 0.115 H9 C4 #11 H8 5 1 5 0 108.552 -0.284 0.002 0.000 0.115 H8 C4 #11 H10 5 1 5 0 106.922 -1.914 0.002 -0.001 0.115 H10 C4 #11 H8 5 1 5 0 106.922 -1.914 0.000 0.000 0.115 H9 C4 #11 H10 5 1 5 0 108.045 -0.791 0.002 0.000 0.115 H10 C4 #11 H9 5 1 5 0 108.045 -0.791 0.000 0.000 0.115 N1 C5 #12 N2 40 3 9 0 127.945 -0.133 -0.003 0.000 0.260 N2 C5 #12 N1 9 3 40 0 127.945 -0.133 0.005 -0.001 0.680 N1 C5 #12 N4 40 3 40 0 109.718 -7.284 -0.003 0.025 0.482 N4 C5 #12 N1 40 3 40 0 109.718 -7.284 0.018 -0.159 0.482 N2 C5 #12 N4 9 3 40 0 122.337 -5.741 0.005 -0.044 0.680 N4 C5 #12 N2 40 3 9 0 122.337 -5.741 0.018 -0.068 0.260 O2 C7 #14 C8 6 1 1 0 108.652 0.519 0.000 0.000 0.417 C8 C7 #14 O2 1 1 6 0 108.652 0.519 0.006 0.001 0.173 O2 C7 #14 H11 6 1 5 0 110.083 1.506 0.000 0.001 0.436 H11 C7 #14 O2 5 1 6 0 110.083 1.506 0.001 0.000 0.013 O2 C7 #14 H12 6 1 5 0 108.925 0.348 0.000 0.000 0.436 H12 C7 #14 O2 5 1 6 0 108.925 0.348 0.001 0.000 0.013 C8 C7 #14 H11 1 1 5 0 110.097 -0.452 0.006 -0.002 0.227 H11 C7 #14 C8 5 1 1 0 110.097 -0.452 0.001 0.000 0.070 C8 C7 #14 H12 1 1 5 0 110.189 -0.360 0.006 -0.001 0.227 H12 C7 #14 C8 5 1 1 0 110.189 -0.360 0.001 0.000 0.070 H11 C7 #14 H12 5 1 5 0 108.881 0.045 0.001 0.000 0.115 H12 C7 #14 H11 5 1 5 0 108.881 0.045 0.001 0.000 0.115 C7 C8 #15 H13 1 1 5 0 110.581 0.032 0.006 0.000 0.227 H13 C8 #15 C7 5 1 1 0 110.581 0.032 0.002 0.000 0.070 C7 C8 #15 H14 1 1 5 0 110.645 0.096 0.006 0.000 0.227 H14 C8 #15 C7 5 1 1 0 110.645 0.096 0.002 0.000 0.070 C7 C8 #15 H15 1 1 5 0 110.928 0.379 0.006 0.001 0.227 H15 C8 #15 C7 5 1 1 0 110.928 0.379 0.000 0.000 0.070 H13 C8 #15 H14 5 1 5 0 106.891 -1.945 0.002 -0.001 0.115 H14 C8 #15 H13 5 1 5 0 106.891 -1.945 0.002 -0.001 0.115 H13 C8 #15 H15 5 1 5 0 108.839 0.003 0.002 0.000 0.115 H15 C8 #15 H13 5 1 5 0 108.839 0.003 0.000 0.000 0.115 H14 C8 #15 H15 5 1 5 0 108.844 0.008 0.002 0.000 0.115 H15 C8 #15 H14 5 1 5 0 108.844 0.008 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2072 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C5 H1 #16 25 40 3 28 12.869 -0.018 -0.005 P1 N1 H1 C5 #12 25 40 28 3 -13.431 -0.020 -0.005 C5 N1 H1 P1 #1 3 40 28 25 13.120 -0.019 -0.005 C3 N4 C4 C5 #12 1 40 1 3 -17.676 -0.034 -0.005 C3 N4 C5 C4 #11 1 40 3 1 17.107 -0.032 -0.005 C4 N4 C5 C3 #10 1 40 3 1 -17.797 -0.035 -0.005 N1 C5 N2 N4 #7 40 3 9 40 0.245 0.000 0.057 N1 C5 N4 N2 #5 40 3 40 9 -0.205 0.000 0.057 N2 C5 N4 N1 #4 9 3 40 40 0.229 0.000 0.057 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1576 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O2 #3 C7 #14 C8 25 6 1 1 0 168.596 0.017 0.000 0.000 0.200 P1 O2 #3 C7 #14 H11 25 6 1 5 0 47.963 0.006 0.000 0.000 0.061 P1 O2 #3 C7 #14 H12 25 6 1 5 0 -71.352 0.005 0.000 0.000 0.061 P1 N1 #4 C5 #12 N2 25 40 3 9 0 -173.463 0.051 0.000 3.900 0.000 P1 N1 #4 C5 #12 N4 25 40 3 40 0 6.797 0.055 0.000 3.900 0.000 P1 C3 #10 N4 #7 C4 25 1 40 1 0 -176.290 0.002 0.000 0.000 0.250 P1 C3 #10 N4 #7 C5 25 1 40 3 5 -16.121 0.247 0.000 0.000 0.297 P1 C3 #10 C1 #8 H2 25 1 1 5 0 -63.504 0.002 0.000 0.000 0.295 P1 C3 #10 C1 #8 H3 25 1 1 5 0 176.081 0.003 0.000 0.000 0.295 P1 C3 #10 C1 #8 H4 25 1 1 5 0 55.670 0.004 0.000 0.000 0.295 P1 C3 #10 C2 #9 H5 25 1 1 5 0 -61.872 0.001 0.000 0.000 0.295 P1 C3 #10 C2 #9 H6 25 1 1 5 0 177.793 0.001 0.000 0.000 0.295 P1 C3 #10 C2 #9 H7 25 1 1 5 0 57.883 0.001 0.000 0.000 0.295 O1 P1 #1 O2 #3 C7 32 25 6 1 0 20.838 1.728 1.205 0.914 0.612 O1 P1 #1 N1 #4 C5 32 25 40 3 0 -135.185 0.269 0.000 0.000 0.316 O1 P1 #1 N1 #4 H1 32 25 40 28 0 59.971 0.000 0.000 0.000 0.316 O1 P1 #1 C3 #10 N4 32 25 1 40 0 143.337 0.201 0.000 0.000 0.300 O1 P1 #1 C3 #10 C1 32 25 1 1 0 26.703 0.186 0.000 0.288 0.218 O1 P1 #1 C3 #10 C2 32 25 1 1 0 -97.661 0.434 0.000 0.288 0.218 O2 P1 #1 N1 #4 C5 6 25 40 3 0 92.321 0.177 0.000 0.000 0.316 O2 P1 #1 N1 #4 H1 6 25 40 28 0 -72.523 0.033 0.000 0.000 0.316 O2 P1 #1 C3 #10 N4 6 25 1 40 0 -91.773 0.164 0.000 0.000 0.300 O2 P1 #1 C3 #10 C1 6 25 1 1 0 151.594 0.137 0.000 0.000 0.300 O2 P1 #1 C3 #10 C2 6 25 1 1 0 27.229 0.172 0.000 0.000 0.300 O2 C7 #14 C8 #15 H13 6 1 1 5 0 -59.578 0.305 -0.654 1.072 0.279 O2 C7 #14 C8 #15 H14 6 1 1 5 0 58.661 0.285 -0.654 1.072 0.279 O2 C7 #14 C8 #15 H15 6 1 1 5 0 179.566 0.000 -0.654 1.072 0.279 N1 P1 #1 O2 #3 C7 40 25 6 1 0 158.216 0.189 0.000 0.000 0.650 N1 P1 #1 C3 #10 N4 40 25 1 40 5 16.016 0.209 0.000 0.000 0.251 N1 P1 #1 C3 #10 C1 40 25 1 1 0 -100.618 0.229 0.000 0.000 0.300 N1 P1 #1 C3 #10 C2 40 25 1 1 0 135.018 0.256 0.000 0.000 0.300 N1 C5 #12 N2 #5 C6 40 3 9 4 0 0.211 0.000 0.000 16.000 0.000 N1 C5 #12 N4 #7 C3 40 3 40 1 5 7.830 0.067 0.000 3.600 0.000 N1 C5 #12 N4 #7 C4 40 3 40 1 0 167.862 0.172 0.000 3.900 0.000 N2 C5 #12 N1 #4 H1 9 3 40 28 0 -8.267 1.181 1.496 4.369 -0.417 N2 C5 #12 N4 #7 C3 9 3 40 1 0 -171.928 0.077 0.000 3.900 0.000 N2 C5 #12 N4 #7 C4 9 3 40 1 0 -11.895 0.166 0.000 3.900 0.000 N4 C3 #10 C1 #8 H2 40 1 1 5 0 -174.133 0.007 0.000 0.000 0.300 N4 C3 #10 C1 #8 H3 40 1 1 5 0 65.451 0.006 0.000 0.000 0.300 N4 C3 #10 C1 #8 H4 40 1 1 5 0 -54.960 0.005 0.000 0.000 0.300 N4 C3 #10 C2 #9 H5 40 1 1 5 0 50.724 0.017 0.000 0.000 0.300 N4 C3 #10 C2 #9 H6 40 1 1 5 0 -69.611 0.019 0.000 0.000 0.300 N4 C3 #10 C2 #9 H7 40 1 1 5 0 170.479 0.018 0.000 0.000 0.300 N4 C5 #12 N1 #4 H1 40 3 40 28 0 171.993 0.096 0.178 3.149 0.778 N4 C5 #12 N2 #5 C6 40 3 9 4 0 179.921 0.000 0.000 16.000 0.000 C1 C3 #10 N4 #7 C4 1 1 40 1 0 -59.792 0.000 0.000 0.000 0.250 C1 C3 #10 N4 #7 C5 1 1 40 3 0 100.377 0.190 0.000 0.000 0.250 C1 C3 #10 C2 #9 H5 1 1 1 5 0 174.246 0.001 0.639 -0.630 0.264 C1 C3 #10 C2 #9 H6 1 1 1 5 0 53.911 0.103 0.639 -0.630 0.264 C1 C3 #10 C2 #9 H7 1 1 1 5 0 -66.000 -0.070 0.639 -0.630 0.264 C2 C3 #10 N4 #7 C4 1 1 40 1 0 64.119 0.003 0.000 0.000 0.250 C2 C3 #10 N4 #7 C5 1 1 40 3 0 -135.712 0.210 0.000 0.000 0.250 C2 C3 #10 C1 #8 H2 1 1 1 5 0 61.643 -0.016 0.639 -0.630 0.264 C2 C3 #10 C1 #8 H3 1 1 1 5 0 -58.772 0.025 0.639 -0.630 0.264 C2 C3 #10 C1 #8 H4 1 1 1 5 0 -179.184 0.000 0.639 -0.630 0.264 C3 P1 #1 O2 #3 C7 1 25 6 1 0 -104.727 -0.586 -1.704 -0.452 0.556 C3 P1 #1 N1 #4 C5 1 25 40 3 5 -14.365 0.273 0.000 0.000 0.316 C3 P1 #1 N1 #4 H1 1 25 40 28 0 -179.209 0.000 0.000 0.000 0.316 C3 N4 #7 C4 #11 H8 1 40 1 5 0 -148.267 0.136 0.000 0.000 0.250 C3 N4 #7 C4 #11 H9 1 40 1 5 0 91.582 0.135 0.000 0.000 0.250 C3 N4 #7 C4 #11 H10 1 40 1 5 0 -28.937 0.132 0.000 0.000 0.250 C5 N4 #7 C4 #11 H8 3 40 1 5 0 52.372 0.010 0.000 0.000 0.250 C5 N4 #7 C4 #11 H9 3 40 1 5 0 -67.779 0.010 0.000 0.000 0.250 C5 N4 #7 C4 #11 H10 3 40 1 5 0 171.702 0.012 0.000 0.000 0.250 H11 C7 #14 C8 #15 H13 5 1 1 5 0 61.047 -0.850 0.284 -1.386 0.314 H11 C7 #14 C8 #15 H14 5 1 1 5 0 179.285 0.000 0.284 -1.386 0.314 H11 C7 #14 C8 #15 H15 5 1 1 5 0 -59.810 -0.822 0.284 -1.386 0.314 H12 C7 #14 C8 #15 H13 5 1 1 5 0 -178.842 0.000 0.284 -1.386 0.314 H12 C7 #14 C8 #15 H14 5 1 1 5 0 -60.603 -0.840 0.284 -1.386 0.314 H12 C7 #14 C8 #15 H15 5 1 1 5 0 60.302 -0.833 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 4.4232 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -108.147 11.199 37.779 -26.580 -118.512 -0.834 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #5 P1 #1 3.814 -0.135 0.115 -0.250 -44.699 3.762 0.137 N3 #6 N1 #4 3.463 -0.002 0.306 -0.308 38.227 3.890 0.072 N4 #7 O1 #2 3.849 -0.071 0.055 -0.125 35.242 3.767 0.072 N4 #7 O2 #3 3.363 -0.016 0.269 -0.286 31.706 3.742 0.071 C1 #8 O1 #2 3.075 0.327 0.868 -0.542 0.000 3.795 0.069 C1 #8 O2 #3 4.047 -0.058 0.027 -0.086 0.000 3.771 0.068 C1 #8 N1 #4 3.404 0.045 0.392 -0.347 0.000 3.914 0.070 C1 #8 N2 #5 4.427 -0.045 0.012 -0.057 0.000 3.867 0.069 C2 #9 O1 #2 3.705 -0.068 0.094 -0.161 0.000 3.795 0.069 C2 #9 O2 #3 2.956 0.563 1.223 -0.659 0.000 3.771 0.068 C2 #9 N1 #4 3.763 -0.066 0.115 -0.181 0.000 3.914 0.070 C3 #10 N2 #5 3.657 -0.059 0.140 -0.200 -13.788 3.867 0.069 C4 #11 P1 #1 4.012 -0.122 0.075 -0.197 28.225 3.842 0.131 C4 #11 N1 #4 3.616 -0.045 0.189 -0.234 -18.204 3.914 0.070 C4 #11 N2 #5 2.834 1.446 2.480 -1.035 -17.722 3.867 0.069 C4 #11 C1 #8 3.059 0.646 1.344 -0.697 0.000 3.938 0.068 C4 #11 C2 #9 3.119 0.478 1.093 -0.616 0.000 3.938 0.068 C5 #12 O1 #2 3.825 -0.068 0.068 -0.136 -24.744 3.823 0.068 C5 #12 O2 #3 3.378 0.000 0.289 -0.289 -22.025 3.799 0.067 C5 #12 N3 #6 3.291 0.172 0.620 -0.448 -22.840 3.938 0.070 C5 #12 C1 #8 3.348 0.125 0.529 -0.405 0.000 3.961 0.068 C5 #12 C2 #9 3.632 -0.038 0.201 -0.239 0.000 3.961 0.068 C6 #13 P1 #1 4.379 -0.097 0.035 -0.132 62.004 3.970 0.126 C6 #13 N1 #4 2.767 2.983 4.534 -1.552 -42.563 4.032 0.068 C6 #13 N4 #7 3.554 0.015 0.326 -0.311 -36.113 4.032 0.068 C6 #13 C4 #11 4.165 -0.065 0.047 -0.112 19.282 4.053 0.067 C7 #14 O1 #2 2.910 0.796 1.568 -0.772 -16.494 3.795 0.069 C7 #14 N1 #4 3.894 -0.070 0.075 -0.144 -12.836 3.914 0.070 C7 #14 C2 #9 3.504 -0.001 0.289 -0.290 0.000 3.938 0.068 C7 #14 C3 #10 3.688 -0.053 0.155 -0.208 6.886 3.938 0.068 C8 #15 P1 #1 3.897 -0.130 0.109 -0.239 0.000 3.842 0.131 C8 #15 C2 #9 4.177 -0.060 0.032 -0.092 0.000 3.938 0.068 H1 #16 N2 #5 2.664 -0.017 0.011 -0.027 -20.406 2.561 0.018 H1 #16 C3 #10 3.513 -0.028 0.013 -0.042 10.319 3.276 0.033 H1 #16 C6 #13 2.525 0.525 0.945 -0.420 34.206 3.384 0.032 H2 #17 P1 #1 3.008 0.033 0.328 -0.295 0.000 3.449 0.061 H2 #17 O1 #2 2.823 0.079 0.296 -0.217 0.000 3.368 0.034 H2 #17 N4 #7 3.429 -0.028 0.048 -0.076 0.000 3.563 0.030 H2 #17 C2 #9 2.788 0.279 0.573 -0.294 0.000 3.599 0.028 H3 #18 P1 #1 3.779 -0.048 0.018 -0.067 0.000 3.449 0.061 H3 #18 N4 #7 2.798 0.240 0.525 -0.285 0.000 3.563 0.030 H3 #18 C2 #9 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H3 #18 C4 #11 2.827 0.225 0.494 -0.269 0.000 3.599 0.028 H3 #18 C5 #12 3.883 -0.024 0.012 -0.035 0.000 3.633 0.027 H4 #19 P1 #1 2.943 0.083 0.423 -0.340 0.000 3.449 0.061 H4 #19 O1 #2 3.082 -0.018 0.105 -0.123 0.000 3.368 0.034 H4 #19 N1 #4 3.173 -0.001 0.126 -0.127 0.000 3.563 0.030 H4 #19 N4 #7 2.704 0.395 0.750 -0.355 0.000 3.563 0.030 H4 #19 C2 #9 3.479 -0.027 0.043 -0.070 0.000 3.599 0.028 H4 #19 C4 #11 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028 H4 #19 C5 #12 3.175 0.013 0.145 -0.132 0.000 3.633 0.027 H5 #20 P1 #1 3.045 0.011 0.284 -0.273 0.000 3.449 0.061 H5 #20 O2 #3 2.644 0.232 0.543 -0.312 0.000 3.325 0.035 H5 #20 N1 #4 3.826 -0.025 0.012 -0.037 0.000 3.563 0.030 H5 #20 N4 #7 2.696 0.412 0.775 -0.362 0.000 3.563 0.030 H5 #20 C1 #8 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H5 #20 C4 #11 3.354 -0.021 0.068 -0.089 0.000 3.599 0.028 H5 #20 C5 #12 3.660 -0.027 0.025 -0.052 0.000 3.633 0.027 H5 #20 C7 #14 3.255 -0.010 0.098 -0.108 0.000 3.599 0.028 H5 #20 C8 #15 3.584 -0.028 0.030 -0.058 0.000 3.599 0.028 H6 #21 P1 #1 3.804 -0.047 0.017 -0.064 0.000 3.449 0.061 H6 #21 N4 #7 2.852 0.175 0.427 -0.252 0.000 3.563 0.030 H6 #21 C1 #8 2.749 0.342 0.663 -0.322 0.000 3.599 0.028 H6 #21 C4 #11 2.946 0.109 0.316 -0.206 0.000 3.599 0.028 H6 #21 H2 #17 3.090 -0.020 0.013 -0.033 0.000 2.970 0.022 H6 #21 H3 #18 2.561 0.020 0.134 -0.113 0.000 2.970 0.022 H7 #22 P1 #1 2.999 0.039 0.340 -0.301 0.000 3.449 0.061 H7 #22 O1 #2 3.491 -0.033 0.022 -0.055 0.000 3.368 0.034 H7 #22 O2 #3 3.025 -0.016 0.115 -0.131 0.000 3.325 0.035 H7 #22 N4 #7 3.434 -0.028 0.047 -0.076 0.000 3.563 0.030 H7 #22 C1 #8 2.821 0.233 0.505 -0.272 0.000 3.599 0.028 H7 #22 C7 #14 3.120 0.021 0.163 -0.142 0.000 3.599 0.028 H7 #22 C8 #15 3.852 -0.024 0.012 -0.036 0.000 3.599 0.028 H7 #22 H2 #17 2.645 -0.001 0.091 -0.092 0.000 2.970 0.022 H8 #23 N2 #5 2.678 0.354 0.700 -0.346 0.000 3.489 0.031 H8 #23 C2 #9 3.831 -0.025 0.012 -0.037 0.000 3.599 0.028 H8 #23 C3 #10 3.409 -0.024 0.056 -0.080 0.000 3.599 0.028 H8 #23 C5 #12 2.732 0.413 0.760 -0.347 0.000 3.633 0.027 H8 #23 C6 #13 3.966 -0.023 0.013 -0.036 0.000 3.763 0.025 H9 #24 N2 #5 3.009 0.029 0.192 -0.163 0.000 3.489 0.031 H9 #24 C1 #8 3.085 0.033 0.186 -0.153 0.000 3.599 0.028 H9 #24 C2 #9 3.891 -0.023 0.010 -0.034 0.000 3.599 0.028 H9 #24 C3 #10 3.069 0.040 0.198 -0.158 0.000 3.599 0.028 H9 #24 C5 #12 2.829 0.252 0.530 -0.278 0.000 3.633 0.027 H9 #24 H3 #18 2.719 -0.012 0.065 -0.077 0.000 2.970 0.022 H9 #24 H4 #19 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #25 C1 #8 3.089 0.032 0.183 -0.152 0.000 3.599 0.028 H10 #25 C2 #9 2.753 0.335 0.654 -0.319 0.000 3.599 0.028 H10 #25 C3 #10 2.684 0.471 0.846 -0.375 0.000 3.599 0.028 H10 #25 C5 #12 3.386 -0.020 0.067 -0.087 0.000 3.633 0.027 H10 #25 H3 #18 2.599 0.009 0.112 -0.103 0.000 2.970 0.022 H10 #25 H5 #20 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H10 #25 H6 #21 2.226 0.338 0.617 -0.279 0.000 2.970 0.022 H11 #26 P1 #1 2.760 0.359 0.874 -0.515 0.000 3.449 0.061 H11 #26 O1 #2 2.806 0.091 0.317 -0.226 0.000 3.368 0.034 H11 #26 C2 #9 3.080 0.035 0.189 -0.154 0.000 3.599 0.028 H11 #26 C3 #10 3.461 -0.026 0.046 -0.073 0.000 3.599 0.028 H11 #26 H5 #20 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022 H11 #26 H7 #22 2.404 0.104 0.275 -0.170 0.000 2.970 0.022 H12 #27 P1 #1 2.924 0.102 0.457 -0.355 0.000 3.449 0.061 H12 #27 O1 #2 2.817 0.083 0.303 -0.220 0.000 3.368 0.034 H13 #28 O2 #3 2.645 0.230 0.541 -0.311 0.000 3.325 0.035 H13 #28 C2 #9 3.692 -0.027 0.020 -0.048 0.000 3.599 0.028 H13 #28 H5 #20 2.936 -0.022 0.025 -0.046 0.000 2.970 0.022 H13 #28 H11 #26 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H13 #28 H12 #27 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H14 #29 O2 #3 2.639 0.239 0.555 -0.316 0.000 3.325 0.035 H14 #29 H11 #26 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H14 #29 H12 #27 2.502 0.043 0.175 -0.131 0.000 2.970 0.022 H15 #30 O2 #3 3.340 -0.035 0.033 -0.068 0.000 3.325 0.035 H15 #30 H11 #26 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H15 #30 H12 #27 2.504 0.043 0.173 -0.131 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N,N-BIS(TRICHLOROMETHYLTHIO)-(ALPHA-((TRICHLOROMETHYL)THIOI 981051419 New Structure Name/Conformational Index: KOLCUJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S S3 #3 S CL1 #4 CL CL2 #5 CL CL3 #6 CL CL4 #7 CL CL5 #8 CL CL6 #9 CL CL7 #10 CL CL8 #11 CL CL9 #12 CL N1 #13 N=C N2 #14 NC=N C1 #15 C=N C2 #16 CR C3 #17 CR C4 #18 CR C5 #19 CB C6 #20 CB C7 #21 CB C8 #22 CB C9 #23 CB C10 #24 CB H1 #25 HC H2 #26 HC H3 #27 HC H4 #28 HC H5 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 15 S3 #3 15 CL1 #4 12 CL2 #5 12 CL3 #6 12 CL4 #7 12 CL5 #8 12 CL6 #9 12 CL7 #10 12 CL8 #11 12 CL9 #12 12 N1 #13 9 N2 #14 40 C1 #15 3 C2 #16 1 C3 #17 1 C4 #18 1 C5 #19 37 C6 #20 37 C7 #21 37 C8 #22 37 C9 #23 37 C10 #24 37 H1 #25 5 H2 #26 5 H3 #27 5 H4 #28 5 H5 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 CL1 #4 0.000 CL2 #5 0.000 CL3 #6 0.000 CL4 #7 0.000 CL5 #8 0.000 CL6 #9 0.000 CL7 #10 0.000 CL8 #11 0.000 CL9 #12 0.000 N1 #13 0.000 N2 #14 0.000 C1 #15 0.000 C2 #16 0.000 C3 #17 0.000 C4 #18 0.000 C5 #19 0.000 C6 #20 0.000 C7 #21 0.000 C8 #22 0.000 C9 #23 0.000 C10 #24 0.000 H1 #25 0.000 H2 #26 0.000 H3 #27 0.000 H4 #28 0.000 H5 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.160 S2 #2 -0.202 S3 #3 -0.202 CL1 #4 -0.290 CL2 #5 -0.290 CL3 #6 -0.290 CL4 #7 -0.290 CL5 #8 -0.290 CL6 #9 -0.290 CL7 #10 -0.290 CL8 #11 -0.290 CL9 #12 -0.290 N1 #13 -0.520 N2 #14 -0.106 C1 #15 0.414 C2 #16 1.100 C3 #17 1.100 C4 #18 1.100 C5 #19 0.086 C6 #20 -0.150 C7 #21 -0.150 C8 #22 -0.150 C9 #23 -0.150 C10 #24 -0.150 H1 #25 0.150 H2 #26 0.150 H3 #27 0.150 H4 #28 0.150 H5 #29 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 117.98882 Bond Stretching 5.66856 Angle Bending 14.87900 Out-of-Plane Bending -0.00812 Stretch-Bend -0.50152 Bond Torsion Rotatable Bonds 12.05270 Ring Bonds 0.00813 Total Torsion 12.06083 Nonbonded vdW Repulsion 75.61541 vdW Attraction -52.44641 Net vdW 23.16900 Electrostatic 62.72106 RMS gradient = 2.93E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #13 15 9 0 1.667 1.671 -0.004 0.004 3.791 S1 #1 C2 #16 15 1 0 1.844 1.805 0.039 0.287 2.893 S2 #2 N2 #14 15 40 0 1.698 1.666 0.032 0.272 3.859 S2 #2 C3 #17 15 1 0 1.823 1.805 0.018 0.063 2.893 S3 #3 N2 #14 15 40 0 1.700 1.666 0.034 0.301 3.859 S3 #3 C4 #18 15 1 0 1.835 1.805 0.030 0.181 2.893 CL1 #4 C2 #16 12 1 0 1.790 1.773 0.017 0.059 2.974 CL2 #5 C2 #16 12 1 0 1.790 1.773 0.017 0.059 2.974 CL3 #6 C2 #16 12 1 0 1.799 1.773 0.026 0.141 2.974 CL4 #7 C3 #17 12 1 0 1.788 1.773 0.015 0.045 2.974 CL5 #8 C3 #17 12 1 0 1.781 1.773 0.008 0.014 2.974 CL6 #9 C3 #17 12 1 0 1.802 1.773 0.029 0.175 2.974 CL7 #10 C4 #18 12 1 0 1.807 1.773 0.034 0.236 2.974 CL8 #11 C4 #18 12 1 0 1.784 1.773 0.011 0.024 2.974 CL9 #12 C4 #18 12 1 0 1.783 1.773 0.010 0.021 2.974 N1 #13 C1 #15 9 3 0 1.305 1.290 0.015 0.151 10.077 N2 #14 C1 #15 40 3 0 1.418 1.370 0.048 0.903 6.110 C1 #15 C5 #19 3 37 1 1.529 1.457 0.072 1.436 4.488 C5 #19 C6 #20 37 37 0 1.404 1.374 0.030 0.342 5.573 C5 #19 C10 #24 37 37 0 1.400 1.374 0.026 0.253 5.573 C6 #20 C7 #21 37 37 0 1.396 1.374 0.022 0.189 5.573 C6 #20 H1 #25 37 5 0 1.088 1.084 0.004 0.007 5.306 C7 #21 C8 #22 37 37 0 1.393 1.374 0.019 0.133 5.573 C7 #21 H2 #26 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #22 C9 #23 37 37 0 1.393 1.374 0.019 0.145 5.573 C8 #22 H3 #27 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #23 C10 #24 37 37 0 1.398 1.374 0.024 0.212 5.573 C9 #23 H4 #28 37 5 0 1.088 1.084 0.004 0.005 5.306 C10 #24 H5 #29 37 5 0 1.083 1.084 -0.001 0.000 5.306 TOTAL BOND STRAIN ENERGY = 5.6686 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 C2 9 15 1 0 95.100 89.814 5.286 1.017 1.725 N2 S2 #2 C3 40 15 1 0 102.276 94.643 7.633 1.880 1.555 N2 S3 #3 C4 40 15 1 0 101.765 94.643 7.122 1.643 1.555 S1 N1 #13 C1 15 9 3 0 123.179 110.780 12.399 3.894 1.265 S2 N2 #14 S3 15 40 15 0 117.303 121.497 -4.194 0.458 1.154 S2 N2 #14 C1 15 40 3 0 122.219 117.871 4.348 0.444 1.105 S3 N2 #14 C1 15 40 3 0 120.125 117.871 2.254 0.121 1.105 N1 C1 #15 N2 9 3 40 0 129.998 128.078 1.920 0.067 0.844 N1 C1 #15 C5 9 3 37 1 112.045 119.569 -7.524 1.302 0.997 N2 C1 #15 C5 40 3 37 1 117.954 118.790 -0.836 0.015 0.987 S1 C2 #16 CL1 15 1 12 0 111.249 111.064 0.185 0.001 1.146 S1 C2 #16 CL2 15 1 12 0 111.531 111.064 0.467 0.005 1.146 S1 C2 #16 CL3 15 1 12 0 108.085 111.064 -2.979 0.228 1.146 CL1 C2 #16 CL2 12 1 12 0 110.001 110.422 -0.421 0.004 1.096 CL1 C2 #16 CL3 12 1 12 0 107.885 110.422 -2.537 0.157 1.096 CL2 C2 #16 CL3 12 1 12 0 107.943 110.422 -2.479 0.150 1.096 S2 C3 #17 CL4 15 1 12 0 111.434 111.064 0.370 0.003 1.146 S2 C3 #17 CL5 15 1 12 0 112.950 111.064 1.886 0.088 1.146 S2 C3 #17 CL6 15 1 12 0 107.747 111.064 -3.317 0.283 1.146 CL4 C3 #17 CL5 12 1 12 0 109.953 110.422 -0.469 0.005 1.096 CL4 C3 #17 CL6 12 1 12 0 107.130 110.422 -3.292 0.266 1.096 CL5 C3 #17 CL6 12 1 12 0 107.348 110.422 -3.074 0.232 1.096 S3 C4 #18 CL7 15 1 12 0 107.034 111.064 -4.030 0.420 1.146 S3 C4 #18 CL8 15 1 12 0 112.320 111.064 1.256 0.039 1.146 S3 C4 #18 CL9 15 1 12 0 112.975 111.064 1.911 0.090 1.146 CL7 C4 #18 CL8 12 1 12 0 106.935 110.422 -3.487 0.299 1.096 CL7 C4 #18 CL9 12 1 12 0 107.028 110.422 -3.394 0.283 1.096 CL8 C4 #18 CL9 12 1 12 0 110.173 110.422 -0.249 0.001 1.096 C1 C5 #19 C6 3 37 37 1 119.073 114.475 4.598 0.358 0.798 C1 C5 #19 C10 3 37 37 1 121.999 114.475 7.524 0.938 0.798 C6 C5 #19 C10 37 37 37 0 118.923 119.977 -1.054 0.016 0.669 C5 C6 #20 C7 37 37 37 0 120.568 119.977 0.591 0.005 0.669 C5 C6 #20 H1 37 37 5 0 120.663 120.571 0.092 0.000 0.563 C7 C6 #20 H1 37 37 5 0 118.768 120.571 -1.803 0.041 0.563 C6 C7 #21 C8 37 37 37 0 119.989 119.977 0.012 0.000 0.669 C6 C7 #21 H2 37 37 5 0 119.907 120.571 -0.664 0.005 0.563 C8 C7 #21 H2 37 37 5 0 120.103 120.571 -0.468 0.003 0.563 C7 C8 #22 C9 37 37 37 0 119.940 119.977 -0.037 0.000 0.669 C7 C8 #22 H3 37 37 5 0 119.997 120.571 -0.574 0.004 0.563 C9 C8 #22 H3 37 37 5 0 120.063 120.571 -0.508 0.003 0.563 C8 C9 #23 C10 37 37 37 0 120.192 119.977 0.215 0.001 0.669 C8 C9 #23 H4 37 37 5 0 119.851 120.571 -0.720 0.006 0.563 C10 C9 #23 H4 37 37 5 0 119.957 120.571 -0.614 0.005 0.563 C5 C10 #24 C9 37 37 37 0 120.385 119.977 0.408 0.002 0.669 C5 C10 #24 H5 37 37 5 0 121.551 120.571 0.980 0.012 0.563 C9 C10 #24 H5 37 37 5 0 118.062 120.571 -2.509 0.079 0.563 TOTAL ANGLE STRAIN ENERGY = 14.8790 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 C2 9 15 1 0 95.100 5.286 -0.004 -0.015 0.300 C2 S1 #1 N1 1 15 9 0 95.100 5.286 0.039 0.154 0.300 N2 S2 #2 C3 40 15 1 0 102.276 7.633 0.032 0.186 0.300 C3 S2 #2 N2 1 15 40 0 102.276 7.633 0.018 0.102 0.300 N2 S3 #3 C4 40 15 1 0 101.765 7.122 0.034 0.183 0.300 C4 S3 #3 N2 1 15 40 0 101.765 7.122 0.030 0.163 0.300 S1 N1 #13 C1 15 9 3 0 123.179 12.399 -0.004 -0.057 0.500 C1 N1 #13 S1 3 9 15 0 123.179 12.399 0.015 0.137 0.300 S2 N2 #14 S3 15 40 15 0 117.303 -4.194 0.032 -0.170 0.500 S3 N2 #14 S2 15 40 15 0 117.303 -4.194 0.034 -0.179 0.500 S2 N2 #14 C1 15 40 3 0 122.219 4.348 0.032 0.176 0.500 C1 N2 #14 S2 3 40 15 0 122.219 4.348 0.048 0.156 0.300 S3 N2 #14 C1 15 40 3 0 120.125 2.254 0.034 0.096 0.500 C1 N2 #14 S3 3 40 15 0 120.125 2.254 0.048 0.081 0.300 N1 C1 #15 N2 9 3 40 0 129.998 1.920 0.015 0.048 0.680 N2 C1 #15 N1 40 3 9 0 129.998 1.920 0.048 0.060 0.260 N1 C1 #15 C5 9 3 37 2 112.045 -7.524 0.015 -0.083 0.300 C5 C1 #15 N1 37 3 9 2 112.045 -7.524 0.072 -0.406 0.300 N2 C1 #15 C5 40 3 37 1 117.954 -0.836 0.048 -0.030 0.300 C5 C1 #15 N2 37 3 40 1 117.954 -0.836 0.072 -0.045 0.300 S1 C2 #16 CL1 15 1 12 0 111.249 0.185 0.039 0.009 0.500 CL1 C2 #16 S1 12 1 15 0 111.249 0.185 0.017 0.004 0.500 S1 C2 #16 CL2 15 1 12 0 111.531 0.467 0.039 0.023 0.500 CL2 C2 #16 S1 12 1 15 0 111.531 0.467 0.017 0.010 0.500 S1 C2 #16 CL3 15 1 12 0 108.085 -2.979 0.039 -0.144 0.500 CL3 C2 #16 S1 12 1 15 0 108.085 -2.979 0.026 -0.098 0.500 CL1 C2 #16 CL2 12 1 12 0 110.001 -0.421 0.017 -0.009 0.508 CL2 C2 #16 CL1 12 1 12 0 110.001 -0.421 0.017 -0.009 0.508 CL1 C2 #16 CL3 12 1 12 0 107.885 -2.537 0.017 -0.055 0.508 CL3 C2 #16 CL1 12 1 12 0 107.885 -2.537 0.026 -0.085 0.508 CL2 C2 #16 CL3 12 1 12 0 107.943 -2.479 0.017 -0.054 0.508 CL3 C2 #16 CL2 12 1 12 0 107.943 -2.479 0.026 -0.083 0.508 S2 C3 #17 CL4 15 1 12 0 111.434 0.370 0.018 0.008 0.500 CL4 C3 #17 S2 12 1 15 0 111.434 0.370 0.015 0.007 0.500 S2 C3 #17 CL5 15 1 12 0 112.950 1.886 0.018 0.042 0.500 CL5 C3 #17 S2 12 1 15 0 112.950 1.886 0.008 0.019 0.500 S2 C3 #17 CL6 15 1 12 0 107.747 -3.317 0.018 -0.074 0.500 CL6 C3 #17 S2 12 1 15 0 107.747 -3.317 0.029 -0.123 0.500 CL4 C3 #17 CL5 12 1 12 0 109.953 -0.469 0.015 -0.009 0.508 CL5 C3 #17 CL4 12 1 12 0 109.953 -0.469 0.008 -0.005 0.508 CL4 C3 #17 CL6 12 1 12 0 107.130 -3.292 0.015 -0.062 0.508 CL6 C3 #17 CL4 12 1 12 0 107.130 -3.292 0.029 -0.124 0.508 CL5 C3 #17 CL6 12 1 12 0 107.348 -3.074 0.008 -0.032 0.508 CL6 C3 #17 CL5 12 1 12 0 107.348 -3.074 0.029 -0.116 0.508 S3 C4 #18 CL7 15 1 12 0 107.034 -4.030 0.030 -0.154 0.500 CL7 C4 #18 S3 12 1 15 0 107.034 -4.030 0.034 -0.174 0.500 S3 C4 #18 CL8 15 1 12 0 112.320 1.256 0.030 0.048 0.500 CL8 C4 #18 S3 12 1 15 0 112.320 1.256 0.011 0.017 0.500 S3 C4 #18 CL9 15 1 12 0 112.975 1.911 0.030 0.073 0.500 CL9 C4 #18 S3 12 1 15 0 112.975 1.911 0.010 0.024 0.500 CL7 C4 #18 CL8 12 1 12 0 106.935 -3.487 0.034 -0.153 0.508 CL8 C4 #18 CL7 12 1 12 0 106.935 -3.487 0.011 -0.048 0.508 CL7 C4 #18 CL9 12 1 12 0 107.028 -3.394 0.034 -0.149 0.508 CL9 C4 #18 CL7 12 1 12 0 107.028 -3.394 0.010 -0.043 0.508 CL8 C4 #18 CL9 12 1 12 0 110.173 -0.249 0.011 -0.003 0.508 CL9 C4 #18 CL8 12 1 12 0 110.173 -0.249 0.010 -0.003 0.508 C1 C5 #19 C6 3 37 37 1 119.073 4.598 0.072 0.148 0.179 C6 C5 #19 C1 37 37 3 1 119.073 4.598 0.030 0.075 0.217 C1 C5 #19 C10 3 37 37 1 121.999 7.524 0.072 0.242 0.179 C10 C5 #19 C1 37 37 3 1 121.999 7.524 0.026 0.106 0.217 C6 C5 #19 C10 37 37 37 0 118.923 -1.054 0.030 0.033 -0.411 C10 C5 #19 C6 37 37 37 0 118.923 -1.054 0.026 0.028 -0.411 C5 C6 #20 C7 37 37 37 0 120.568 0.591 0.030 -0.018 -0.411 C7 C6 #20 C5 37 37 37 0 120.568 0.591 0.022 -0.014 -0.411 C5 C6 #20 H1 37 37 5 0 120.663 0.092 0.030 0.002 0.250 H1 C6 #20 C5 5 37 37 0 120.663 0.092 0.004 0.000 0.279 C7 C6 #20 H1 37 37 5 0 118.768 -1.803 0.022 -0.025 0.250 H1 C6 #20 C7 5 37 37 0 118.768 -1.803 0.004 -0.005 0.279 C6 C7 #21 C8 37 37 37 0 119.989 0.012 0.022 0.000 -0.411 C8 C7 #21 C6 37 37 37 0 119.989 0.012 0.019 0.000 -0.411 C6 C7 #21 H2 37 37 5 0 119.907 -0.664 0.022 -0.009 0.250 H2 C7 #21 C6 5 37 37 0 119.907 -0.664 0.003 -0.002 0.279 C8 C7 #21 H2 37 37 5 0 120.103 -0.468 0.019 -0.005 0.250 H2 C7 #21 C8 5 37 37 0 120.103 -0.468 0.003 -0.001 0.279 C7 C8 #22 C9 37 37 37 0 119.940 -0.037 0.019 0.001 -0.411 C9 C8 #22 C7 37 37 37 0 119.940 -0.037 0.019 0.001 -0.411 C7 C8 #22 H3 37 37 5 0 119.997 -0.574 0.019 -0.007 0.250 H3 C8 #22 C7 5 37 37 0 119.997 -0.574 0.003 -0.001 0.279 C9 C8 #22 H3 37 37 5 0 120.063 -0.508 0.019 -0.006 0.250 H3 C8 #22 C9 5 37 37 0 120.063 -0.508 0.003 -0.001 0.279 C8 C9 #23 C10 37 37 37 0 120.192 0.215 0.019 -0.004 -0.411 C10 C9 #23 C8 37 37 37 0 120.192 0.215 0.024 -0.005 -0.411 C8 C9 #23 H4 37 37 5 0 119.851 -0.720 0.019 -0.009 0.250 H4 C9 #23 C8 5 37 37 0 119.851 -0.720 0.004 -0.002 0.279 C10 C9 #23 H4 37 37 5 0 119.957 -0.614 0.024 -0.009 0.250 H4 C9 #23 C10 5 37 37 0 119.957 -0.614 0.004 -0.002 0.279 C5 C10 #24 C9 37 37 37 0 120.385 0.408 0.026 -0.011 -0.411 C9 C10 #24 C5 37 37 37 0 120.385 0.408 0.024 -0.010 -0.411 C5 C10 #24 H5 37 37 5 0 121.551 0.980 0.026 0.016 0.250 H5 C10 #24 C5 5 37 37 0 121.551 0.980 -0.001 -0.001 0.279 C9 C10 #24 H5 37 37 5 0 118.062 -2.509 0.024 -0.037 0.250 H5 C10 #24 C9 5 37 37 0 118.062 -2.509 -0.001 0.002 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5015 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 N2 S3 C1 #15 15 40 15 3 5.768 -0.004 -0.005 S2 N2 C1 S3 #3 15 40 3 15 -6.059 -0.004 -0.005 S3 N2 C1 S2 #2 15 40 3 15 5.926 -0.004 -0.005 N1 C1 N2 C5 #19 9 3 40 37 0.563 0.001 0.130 N1 C1 C5 N2 #14 9 3 37 40 -0.465 0.001 0.130 N2 C1 C5 N1 #13 40 3 37 9 0.488 0.001 0.130 C1 C5 C6 C10 #24 3 37 37 37 0.630 0.000 0.027 C1 C5 C10 C6 #20 3 37 37 37 -0.650 0.000 0.027 C6 C5 C10 C1 #15 37 37 37 3 0.630 0.000 0.027 C5 C6 C7 H1 #25 37 37 37 5 0.394 0.000 0.015 C5 C6 H1 C7 #21 37 37 5 37 -0.395 0.000 0.015 C7 C6 H1 C5 #19 37 37 5 37 0.387 0.000 0.015 C6 C7 C8 H2 #26 37 37 37 5 -0.116 0.000 0.015 C6 C7 H2 C8 #22 37 37 5 37 0.115 0.000 0.015 C8 C7 H2 C6 #20 37 37 5 37 -0.116 0.000 0.015 C7 C8 C9 H3 #27 37 37 37 5 -0.260 0.000 0.015 C7 C8 H3 C9 #23 37 37 5 37 0.260 0.000 0.015 C9 C8 H3 C7 #21 37 37 5 37 -0.260 0.000 0.015 C8 C9 C10 H4 #28 37 37 37 5 -0.247 0.000 0.015 C8 C9 H4 C10 #24 37 37 5 37 0.246 0.000 0.015 C10 C9 H4 C8 #22 37 37 5 37 -0.246 0.000 0.015 C5 C10 C9 H5 #29 37 37 37 5 0.437 0.000 0.015 C5 C10 H5 C9 #23 37 37 5 37 -0.442 0.000 0.015 C9 C10 H5 C5 #19 37 37 5 37 0.427 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0081 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #13 C1 #15 N2 15 9 3 40 0 6.779 0.223 0.000 16.000 0.000 S1 N1 #13 C1 #15 C5 15 9 3 37 0 -172.614 0.264 0.000 16.000 0.000 S2 N2 #14 S3 #3 C4 15 40 15 1 0 -98.515 0.303 0.000 0.000 0.424 S2 N2 #14 C1 #15 N1 15 40 3 9 0 43.177 1.826 0.000 3.900 0.000 S2 N2 #14 C1 #15 C5 15 40 3 37 2 -137.460 1.646 0.000 3.600 0.000 S3 N2 #14 S2 #2 C3 15 40 15 1 0 -108.110 0.384 0.000 0.000 0.424 S3 N2 #14 C1 #15 N1 15 40 3 9 0 -129.813 2.301 0.000 3.900 0.000 S3 N2 #14 C1 #15 C5 15 40 3 37 2 49.550 2.085 0.000 3.600 0.000 CL1 C2 #16 S1 #1 N1 12 1 15 9 0 62.439 0.002 0.000 0.000 0.400 CL2 C2 #16 S1 #1 N1 12 1 15 9 0 -60.787 0.000 0.000 0.000 0.400 CL3 C2 #16 S1 #1 N1 12 1 15 9 0 -179.291 0.000 0.000 0.000 0.400 CL4 C3 #17 S2 #2 N2 12 1 15 40 0 62.902 0.002 0.000 0.000 0.400 CL5 C3 #17 S2 #2 N2 12 1 15 40 0 -61.455 0.001 0.000 0.000 0.400 CL6 C3 #17 S2 #2 N2 12 1 15 40 0 -179.848 0.000 0.000 0.000 0.400 CL7 C4 #18 S3 #3 N2 12 1 15 40 0 174.300 0.009 0.000 0.000 0.400 CL8 C4 #18 S3 #3 N2 12 1 15 40 0 -68.629 0.020 0.000 0.000 0.400 CL9 C4 #18 S3 #3 N2 12 1 15 40 0 56.748 0.003 0.000 0.000 0.400 N1 C1 #15 C5 #19 C6 9 3 37 37 1 31.276 0.674 0.000 2.500 0.000 N1 C1 #15 C5 #19 C10 9 3 37 37 1 -147.980 0.703 0.000 2.500 0.000 N2 C1 #15 C5 #19 C6 40 3 37 37 1 -148.197 0.694 0.000 2.500 0.000 N2 C1 #15 C5 #19 C10 40 3 37 37 1 32.546 0.724 0.000 2.500 0.000 C1 N1 #13 S1 #1 C2 3 9 15 1 0 -171.015 0.035 0.000 1.423 0.000 C1 N2 #14 S2 #2 C3 3 40 15 1 0 78.712 0.094 0.000 0.000 0.424 C1 N2 #14 S3 #3 C4 3 40 15 1 0 74.813 0.061 0.000 0.000 0.424 C1 C5 #19 C6 #20 C7 3 37 37 37 0 -179.918 0.000 0.000 7.000 0.000 C1 C5 #19 C6 #20 H1 3 37 37 5 0 0.540 0.001 0.000 7.000 0.000 C1 C5 #19 C10 #24 C9 3 37 37 37 0 179.858 0.000 0.000 7.000 0.000 C1 C5 #19 C10 #24 H5 3 37 37 5 0 0.371 0.000 0.000 7.000 0.000 C5 C6 #20 C7 #21 C8 37 37 37 37 0 0.278 0.000 0.000 7.000 0.000 C5 C6 #20 C7 #21 H2 37 37 37 5 0 -179.855 0.000 0.000 7.000 0.000 C5 C10 #24 C9 #23 C8 37 37 37 37 0 -0.205 0.000 0.000 7.000 0.000 C5 C10 #24 C9 #23 H4 37 37 37 5 0 -179.920 0.000 0.000 7.000 0.000 C6 C5 #19 C10 #24 C9 37 37 37 37 0 0.601 0.001 0.000 7.000 0.000 C6 C5 #19 C10 #24 H5 37 37 37 5 0 -178.886 0.003 0.000 7.000 0.000 C6 C7 #21 C8 #22 C9 37 37 37 37 0 0.128 0.000 0.000 7.000 0.000 C6 C7 #21 C8 #22 H3 37 37 37 5 0 179.828 0.000 0.000 7.000 0.000 C7 C6 #20 C5 #19 C10 37 37 37 37 0 -0.639 0.001 0.000 7.000 0.000 C7 C8 #22 C9 #23 C10 37 37 37 37 0 -0.165 0.000 0.000 7.000 0.000 C7 C8 #22 C9 #23 H4 37 37 37 5 0 179.550 0.000 0.000 7.000 0.000 C8 C7 #21 C6 #20 H1 37 37 37 5 0 179.828 0.000 0.000 7.000 0.000 C8 C9 #23 C10 #24 H5 37 37 37 5 0 179.300 0.001 0.000 7.000 0.000 C9 C8 #22 C7 #21 H2 37 37 37 5 0 -179.738 0.000 0.000 7.000 0.000 C10 C5 #19 C6 #20 H1 37 37 37 5 0 179.820 0.000 0.000 7.000 0.000 C10 C9 #23 C8 #22 H3 37 37 37 5 0 -179.865 0.000 0.000 7.000 0.000 H1 C6 #20 C7 #21 H2 5 37 37 5 0 -0.305 0.000 0.000 7.000 0.000 H2 C7 #21 C8 #22 H3 5 37 37 5 0 -0.038 0.000 0.000 7.000 0.000 H3 C8 #22 C9 #23 H4 5 37 37 5 0 -0.150 0.000 0.000 7.000 0.000 H4 C9 #23 C10 #24 H5 5 37 37 5 0 -0.415 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 12.0608 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 97.943 23.169 75.615 -52.446 62.721 12.053 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 3.303 3.758 7.041 -3.283 3.201 4.369 0.268 S3 #3 S1 #1 4.509 -0.257 0.179 -0.436 2.354 4.369 0.268 CL1 #4 S2 #2 5.269 -0.112 0.015 -0.127 3.657 4.240 0.266 CL4 #7 S3 #3 3.799 -0.044 1.046 -1.090 5.054 4.240 0.266 CL5 #8 S1 #1 4.316 -0.262 0.212 -0.474 3.529 4.240 0.266 CL5 #8 S3 #3 4.786 -0.185 0.055 -0.240 4.022 4.240 0.266 CL5 #8 CL1 #4 4.385 -0.238 0.111 -0.349 6.296 4.089 0.276 CL7 #10 S2 #2 5.301 -0.108 0.014 -0.122 3.635 4.240 0.266 CL8 #11 S1 #1 4.085 -0.252 0.427 -0.679 3.726 4.240 0.266 CL8 #11 S2 #2 4.777 -0.187 0.056 -0.243 4.030 4.240 0.266 CL8 #11 CL2 #5 5.089 -0.115 0.015 -0.131 5.434 4.089 0.276 CL9 #12 S1 #1 3.909 -0.166 0.739 -0.905 3.892 4.240 0.266 CL9 #12 S2 #2 3.579 0.509 2.113 -1.604 5.361 4.240 0.266 N1 #13 S2 #2 3.311 0.712 1.764 -1.052 7.783 4.127 0.126 N1 #13 S3 #3 3.835 -0.090 0.317 -0.406 6.733 4.127 0.126 N1 #13 CL1 #4 3.154 0.850 2.036 -1.186 11.721 3.952 0.137 N1 #13 CL2 #5 3.138 0.927 2.154 -1.226 11.781 3.952 0.137 N1 #13 CL3 #6 4.227 -0.119 0.057 -0.177 8.781 3.952 0.137 N1 #13 CL5 #8 3.636 -0.082 0.391 -0.473 13.586 3.952 0.137 N1 #13 CL8 #11 3.603 -0.065 0.437 -0.502 13.708 3.952 0.137 N1 #13 CL9 #12 4.346 -0.107 0.040 -0.147 11.391 3.952 0.137 N2 #14 S1 #1 3.147 1.821 3.412 -1.591 1.321 4.162 0.130 N2 #14 CL4 #7 3.325 0.379 1.299 -0.920 2.268 3.995 0.139 N2 #14 CL5 #8 3.336 0.351 1.252 -0.901 2.261 3.995 0.139 N2 #14 CL6 #9 4.344 -0.114 0.047 -0.161 1.742 3.995 0.139 N2 #14 CL7 #10 4.340 -0.114 0.048 -0.162 1.744 3.995 0.139 N2 #14 CL8 #11 3.416 0.181 0.954 -0.773 2.209 3.995 0.139 N2 #14 CL9 #12 3.279 0.514 1.521 -1.007 2.300 3.995 0.139 C1 #15 CL1 #4 4.272 -0.123 0.066 -0.189 -9.220 4.038 0.136 C1 #15 CL2 #5 4.372 -0.113 0.049 -0.162 -9.011 4.038 0.136 C1 #15 CL4 #7 4.193 -0.129 0.084 -0.213 -9.392 4.038 0.136 C1 #15 CL5 #8 3.276 0.629 1.690 -1.061 -11.980 4.038 0.136 C1 #15 CL8 #11 3.270 0.652 1.727 -1.074 -12.003 4.038 0.136 C1 #15 CL9 #12 4.025 -0.137 0.142 -0.279 -9.780 4.038 0.136 C2 #16 S2 #2 4.951 -0.070 0.014 -0.084 -14.754 4.180 0.128 C2 #16 C1 #15 3.873 -0.067 0.090 -0.157 28.894 3.961 0.068 C3 #17 S1 #1 4.474 -0.111 0.053 -0.164 -12.918 4.180 0.128 C3 #17 S3 #3 3.916 -0.101 0.291 -0.392 -13.952 4.180 0.128 C3 #17 N1 #13 4.104 -0.062 0.032 -0.094 -45.723 3.867 0.069 C3 #17 C1 #15 3.442 0.045 0.383 -0.338 32.462 3.961 0.068 C4 #18 S1 #1 4.318 -0.123 0.084 -0.207 -13.380 4.180 0.128 C4 #18 S2 #2 3.801 -0.056 0.420 -0.476 -14.369 4.180 0.128 C4 #18 N1 #13 4.052 -0.064 0.038 -0.102 -46.309 3.867 0.069 C4 #18 C1 #15 3.367 0.106 0.495 -0.390 33.175 3.961 0.068 C5 #19 S1 #1 3.958 -0.086 0.363 -0.449 -0.857 4.286 0.134 C5 #19 S2 #2 3.998 -0.100 0.321 -0.421 -1.071 4.286 0.134 C5 #19 S3 #3 3.214 2.081 3.803 -1.722 -1.328 4.286 0.134 C5 #19 CL1 #4 4.978 -0.069 0.012 -0.081 -1.651 4.142 0.136 C5 #19 CL2 #5 4.919 -0.074 0.014 -0.088 -1.671 4.142 0.136 C5 #19 CL4 #7 4.536 -0.108 0.042 -0.150 -1.810 4.142 0.136 C5 #19 CL5 #8 3.770 -0.061 0.443 -0.504 -2.173 4.142 0.136 C5 #19 CL8 #11 3.672 0.010 0.608 -0.598 -2.230 4.142 0.136 C5 #19 C3 #17 4.252 -0.062 0.038 -0.101 7.319 4.075 0.067 C5 #19 C4 #18 4.077 -0.067 0.066 -0.133 7.630 4.075 0.067 C6 #20 S1 #1 4.377 -0.131 0.102 -0.233 1.800 4.286 0.134 C6 #20 S3 #3 4.285 -0.134 0.134 -0.268 2.321 4.286 0.134 C6 #20 CL2 #5 4.418 -0.120 0.059 -0.179 3.233 4.142 0.136 C6 #20 CL5 #8 4.887 -0.076 0.016 -0.092 2.926 4.142 0.136 C6 #20 CL8 #11 3.774 -0.063 0.438 -0.501 3.778 4.142 0.136 C6 #20 N1 #13 2.779 2.645 4.071 -1.426 6.866 4.015 0.066 C6 #20 N2 #14 3.735 -0.042 0.190 -0.232 1.046 4.055 0.068 C7 #21 CL8 #11 4.772 -0.086 0.021 -0.108 2.996 4.142 0.136 C7 #21 N1 #13 4.150 -0.064 0.043 -0.107 6.167 4.015 0.066 C7 #21 C1 #15 3.822 -0.050 0.160 -0.210 -3.993 4.095 0.067 C8 #22 C1 #15 4.334 -0.060 0.032 -0.092 -4.701 4.095 0.067 C8 #22 C5 #19 2.806 3.804 5.608 -1.804 -1.127 4.193 0.068 C9 #23 S3 #3 4.512 -0.122 0.069 -0.191 2.205 4.286 0.134 C9 #23 CL4 #7 4.935 -0.073 0.014 -0.086 2.898 4.142 0.136 C9 #23 CL5 #8 4.836 -0.081 0.018 -0.099 2.957 4.142 0.136 C9 #23 N2 #14 4.385 -0.057 0.025 -0.081 1.190 4.055 0.068 C9 #23 C1 #15 3.843 -0.054 0.149 -0.203 -3.971 4.095 0.067 C9 #23 C6 #20 2.786 4.084 5.974 -1.890 1.976 4.193 0.068 C10 #24 S1 #1 5.133 -0.069 0.013 -0.082 1.538 4.286 0.134 C10 #24 S2 #2 4.343 -0.132 0.113 -0.245 2.290 4.286 0.134 C10 #24 S3 #3 3.378 1.019 2.272 -1.253 2.935 4.286 0.134 C10 #24 CL4 #7 3.902 -0.113 0.290 -0.403 3.655 4.142 0.136 C10 #24 CL5 #8 3.740 -0.042 0.489 -0.531 3.812 4.142 0.136 C10 #24 CL8 #11 4.628 -0.100 0.032 -0.132 3.088 4.142 0.136 C10 #24 N1 #13 3.595 -0.010 0.263 -0.273 5.330 4.015 0.066 C10 #24 N2 #14 3.014 1.189 2.115 -0.927 1.292 4.055 0.068 C10 #24 C3 #17 4.142 -0.066 0.054 -0.120 -13.070 4.075 0.067 C10 #24 C4 #18 4.697 -0.042 0.010 -0.052 -11.542 4.075 0.067 C10 #24 C7 #21 2.791 4.009 5.876 -1.867 1.972 4.193 0.068 H1 #25 S1 #1 3.908 -0.045 0.048 -0.092 -2.013 3.929 0.044 H1 #25 CL2 #5 3.463 -0.039 0.126 -0.165 -4.111 3.713 0.053 H1 #25 CL8 #11 3.522 -0.046 0.102 -0.148 -4.044 3.713 0.053 H1 #25 N1 #13 2.514 0.795 1.313 -0.518 -10.101 3.489 0.031 H1 #25 C1 #15 2.731 0.415 0.763 -0.348 5.558 3.633 0.027 H1 #25 C8 #22 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H1 #25 C9 #23 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H1 #25 C10 #24 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H2 #26 C5 #19 3.415 -0.006 0.091 -0.097 0.929 3.793 0.025 H2 #26 C9 #23 3.398 -0.004 0.096 -0.101 -1.625 3.793 0.025 H2 #26 C10 #24 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H2 #26 H1 #25 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H3 #27 C5 #19 3.894 -0.024 0.018 -0.041 1.089 3.793 0.025 H3 #27 C6 #20 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H3 #27 C10 #24 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #27 H2 #26 2.482 0.053 0.192 -0.139 2.214 2.970 0.022 H4 #28 C5 #19 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025 H4 #28 C6 #20 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H4 #28 C7 #21 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H4 #28 H3 #27 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H5 #29 S2 #2 3.826 -0.043 0.062 -0.106 -2.596 3.929 0.044 H5 #29 S3 #3 3.109 0.318 0.725 -0.407 -3.185 3.929 0.044 H5 #29 CL4 #7 2.866 0.549 1.111 -0.562 -4.953 3.713 0.053 H5 #29 CL5 #8 3.284 0.007 0.241 -0.234 -4.333 3.713 0.053 H5 #29 N2 #14 2.773 0.276 0.578 -0.302 -1.870 3.563 0.030 H5 #29 C1 #15 2.801 0.292 0.588 -0.296 5.421 3.633 0.027 H5 #29 C3 #17 3.384 -0.023 0.061 -0.084 15.956 3.599 0.028 H5 #29 C6 #20 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H5 #29 C7 #21 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H5 #29 C8 #22 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H5 #29 H4 #28 2.450 0.071 0.222 -0.151 2.241 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (5-DIMETHYLAMINO-2,4-PENTADIENYLIDENE)-DIMETHYLAMMONIUM PER 981051419 New Structure Name/Conformational Index: MAPMIP03 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N6 #1 NC=C N7 #2 N+=C C1 #3 C=C C2 #4 C=C C3 #5 C=C C4 #6 C=C C5 #7 C=N C8 #8 CR C9 #9 CR C10 #10 CR C11 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H81 #17 HC H82 #18 HC H83 #19 HC H91 #20 HC H92 #21 HC H93 #22 HC H101 #23 HC H102 #24 HC H103 #25 HC H111 #26 HC H112 #27 HC H113 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N6 #1 40 N7 #2 54 C1 #3 2 C2 #4 2 C3 #5 2 C4 #6 2 C5 #7 3 C8 #8 1 C9 #9 1 C10 #10 1 C11 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H81 #17 5 H82 #18 5 H83 #19 5 H91 #20 5 H92 #21 5 H93 #22 5 H101 #23 5 H102 #24 5 H103 #25 5 H111 #26 5 H112 #27 5 H113 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N6 #1 0.000 N7 #2 1.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H81 #17 0.000 H82 #18 0.000 H83 #19 0.000 H91 #20 0.000 H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H111 #26 0.000 H112 #27 0.000 H113 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N6 #1 -0.838 N7 #2 -0.092 C1 #3 -0.050 C2 #4 -0.150 C3 #5 -0.150 C4 #6 -0.136 C5 #7 0.326 C8 #8 0.369 C9 #9 0.369 C10 #10 0.346 C11 #11 0.346 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H5 #16 0.060 H81 #17 0.000 H82 #18 0.000 H83 #19 0.000 H91 #20 0.000 H92 #21 0.000 H93 #22 0.000 H101 #23 0.000 H102 #24 0.000 H103 #25 0.000 H111 #26 0.000 H112 #27 0.000 H113 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 34.02494 Bond Stretching 1.24566 Angle Bending 4.09300 Out-of-Plane Bending -0.07724 Stretch-Bend 0.47389 Bond Torsion Rotatable Bonds -1.61231 Ring Bonds 0.00000 Total Torsion -1.61231 Nonbonded vdW Repulsion 38.13195 vdW Attraction -19.77917 Net vdW 18.35278 Electrostatic 11.54915 RMS gradient = 2.76E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N6 #1 C1 #3 40 2 0 1.387 1.370 0.017 0.129 6.110 N6 #1 C8 #8 40 1 0 1.467 1.446 0.021 0.152 4.922 N6 #1 C9 #9 40 1 0 1.464 1.446 0.018 0.114 4.922 N7 #2 C5 #7 54 3 0 1.292 1.280 0.012 0.106 10.333 N7 #2 C10 #10 54 1 0 1.491 1.461 0.030 0.252 4.267 N7 #2 C11 #11 54 1 0 1.489 1.461 0.028 0.227 4.267 C1 #3 C2 #4 2 2 0 1.341 1.333 0.008 0.038 9.505 C1 #3 H1 #12 2 5 0 1.090 1.083 0.007 0.018 5.170 C2 #4 C3 #5 2 2 1 1.447 1.430 0.017 0.107 5.310 C2 #4 H2 #13 2 5 0 1.086 1.083 0.003 0.004 5.170 C3 #5 C4 #6 2 2 0 1.340 1.333 0.007 0.037 9.505 C3 #5 H3 #14 2 5 0 1.089 1.083 0.006 0.015 5.170 C4 #6 C5 #7 2 3 1 1.478 1.468 0.010 0.032 4.565 C4 #6 H4 #15 2 5 0 1.084 1.083 0.001 0.001 5.170 C5 #7 H5 #16 3 5 0 1.104 1.101 0.003 0.004 4.650 C8 #8 H81 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #8 H82 #18 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #8 H83 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #9 H91 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #9 H92 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #9 H93 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #10 H101 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #10 H102 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #10 H103 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #11 H111 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #11 H112 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #11 H113 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.2457 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N6 #1 C8 2 40 1 0 120.497 118.873 1.624 0.057 0.998 C1 N6 #1 C9 2 40 1 0 122.777 118.873 3.904 0.324 0.998 C8 N6 #1 C9 1 40 1 0 114.335 113.703 0.632 0.009 1.064 C5 N7 #2 C10 3 54 1 0 120.380 124.083 -3.703 0.218 0.707 C5 N7 #2 C11 3 54 1 0 123.378 124.083 -0.705 0.008 0.707 C10 N7 #2 C11 1 54 1 0 116.243 121.439 -5.196 0.566 0.923 N6 C1 #3 C2 40 2 2 0 129.016 126.830 2.186 0.080 0.773 N6 C1 #3 H1 40 2 5 0 111.572 112.322 -0.750 0.007 0.568 C2 C1 #3 H1 2 2 5 0 119.408 121.004 -1.596 0.030 0.535 C1 C2 #4 C3 2 2 2 1 122.868 121.550 1.318 0.028 0.747 C1 C2 #4 H2 2 2 5 0 119.214 121.004 -1.790 0.038 0.535 C3 C2 #4 H2 2 2 5 1 117.917 118.442 -0.525 0.003 0.463 C2 C3 #5 C4 2 2 2 1 122.449 121.550 0.899 0.013 0.747 C2 C3 #5 H3 2 2 5 1 116.058 118.442 -2.384 0.059 0.463 C4 C3 #5 H3 2 2 5 0 121.493 121.004 0.489 0.003 0.535 C3 C4 #6 C5 2 2 3 1 118.220 111.297 6.923 0.545 0.545 C3 C4 #6 H4 2 2 5 0 121.101 121.004 0.097 0.000 0.535 C5 C4 #6 H4 3 2 5 1 120.678 117.291 3.387 0.120 0.487 N7 C5 #7 C4 54 3 2 1 125.752 118.588 7.164 1.082 1.012 N7 C5 #7 H5 54 3 5 0 117.679 115.471 2.208 0.086 0.816 C4 C5 #7 H5 2 3 5 1 116.569 115.350 1.219 0.029 0.901 N6 C8 #8 H81 40 1 5 0 111.031 109.870 1.161 0.021 0.719 N6 C8 #8 H82 40 1 5 0 111.264 109.870 1.394 0.030 0.719 N6 C8 #8 H83 40 1 5 0 110.101 109.870 0.231 0.001 0.719 H81 C8 #8 H82 5 1 5 0 107.039 108.836 -1.797 0.037 0.516 H81 C8 #8 H83 5 1 5 0 108.718 108.836 -0.118 0.000 0.516 H82 C8 #8 H83 5 1 5 0 108.584 108.836 -0.252 0.001 0.516 N6 C9 #9 H91 40 1 5 0 110.832 109.870 0.962 0.014 0.719 N6 C9 #9 H92 40 1 5 0 110.273 109.870 0.403 0.003 0.719 N6 C9 #9 H93 40 1 5 0 111.661 109.870 1.791 0.050 0.719 H91 C9 #9 H92 5 1 5 0 108.967 108.836 0.131 0.000 0.516 H91 C9 #9 H93 5 1 5 0 106.887 108.836 -1.949 0.044 0.516 H92 C9 #9 H93 5 1 5 0 108.101 108.836 -0.735 0.006 0.516 N7 C10 #10 H101 54 1 5 0 108.027 106.973 1.054 0.021 0.874 N7 C10 #10 H102 54 1 5 0 110.254 106.973 3.281 0.201 0.874 N7 C10 #10 H103 54 1 5 0 108.029 106.973 1.056 0.021 0.874 H101 C10 #10 H102 5 1 5 0 109.886 108.836 1.050 0.012 0.516 H101 C10 #10 H103 5 1 5 0 110.726 108.836 1.890 0.040 0.516 H102 C10 #10 H103 5 1 5 0 109.883 108.836 1.047 0.012 0.516 N7 C11 #11 H111 54 1 5 0 108.529 106.973 1.556 0.046 0.874 N7 C11 #11 H112 54 1 5 0 108.517 106.973 1.544 0.045 0.874 N7 C11 #11 H113 54 1 5 0 109.254 106.973 2.281 0.098 0.874 H111 C11 #11 H112 5 1 5 0 111.383 108.836 2.547 0.072 0.516 H111 C11 #11 H113 5 1 5 0 109.556 108.836 0.720 0.006 0.516 H112 C11 #11 H113 5 1 5 0 109.564 108.836 0.728 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 4.0930 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N6 #1 C8 2 40 1 0 120.497 1.624 0.017 0.021 0.300 C8 N6 #1 C1 1 40 2 0 120.497 1.624 0.021 0.026 0.300 C1 N6 #1 C9 2 40 1 0 122.777 3.904 0.017 0.051 0.300 C9 N6 #1 C1 1 40 2 0 122.777 3.904 0.018 0.054 0.300 C8 N6 #1 C9 1 40 1 0 114.335 0.632 0.021 0.010 0.300 C9 N6 #1 C8 1 40 1 0 114.335 0.632 0.018 0.009 0.300 C5 N7 #2 C10 3 54 1 0 120.380 -3.703 0.012 0.006 -0.051 C10 N7 #2 C5 1 54 3 0 120.380 -3.703 0.030 -0.053 0.192 C5 N7 #2 C11 3 54 1 0 123.378 -0.705 0.012 0.001 -0.051 C11 N7 #2 C5 1 54 3 0 123.378 -0.705 0.028 -0.010 0.192 C10 N7 #2 C11 1 54 1 0 116.243 -5.196 0.030 -0.116 0.300 C11 N7 #2 C10 1 54 1 0 116.243 -5.196 0.028 -0.109 0.300 N6 C1 #3 C2 40 2 2 0 129.016 2.186 0.017 0.037 0.390 C2 C1 #3 N6 2 2 40 0 129.016 2.186 0.008 0.012 0.289 N6 C1 #3 H1 40 2 5 0 111.572 -0.750 0.017 -0.015 0.463 H1 C1 #3 N6 5 2 40 0 111.572 -0.750 0.007 -0.001 0.070 C2 C1 #3 H1 2 2 5 0 119.408 -1.596 0.008 -0.006 0.207 H1 C1 #3 C2 5 2 2 0 119.408 -1.596 0.007 -0.004 0.157 C1 C2 #4 C3 2 2 2 1 122.868 1.318 0.008 0.005 0.219 C3 C2 #4 C1 2 2 2 1 122.868 1.318 0.017 0.014 0.250 C1 C2 #4 H2 2 2 5 0 119.214 -1.790 0.008 -0.007 0.207 H2 C2 #4 C1 5 2 2 0 119.214 -1.790 0.003 -0.002 0.157 C3 C2 #4 H2 2 2 5 1 117.917 -0.525 0.017 -0.006 0.267 H2 C2 #4 C3 5 2 2 1 117.917 -0.525 0.003 -0.001 0.159 C2 C3 #5 C4 2 2 2 1 122.449 0.899 0.017 0.010 0.250 C4 C3 #5 C2 2 2 2 1 122.449 0.899 0.007 0.004 0.219 C2 C3 #5 H3 2 2 5 1 116.058 -2.384 0.017 -0.027 0.267 H3 C3 #5 C2 5 2 2 1 116.058 -2.384 0.006 -0.006 0.159 C4 C3 #5 H3 2 2 5 0 121.493 0.489 0.007 0.002 0.207 H3 C3 #5 C4 5 2 2 0 121.493 0.489 0.006 0.001 0.157 C3 C4 #6 C5 2 2 3 2 118.220 6.923 0.007 0.020 0.155 C5 C4 #6 C3 3 2 2 2 118.220 6.923 0.010 0.020 0.112 C3 C4 #6 H4 2 2 5 0 121.101 0.097 0.007 0.000 0.207 H4 C4 #6 C3 5 2 2 0 121.101 0.097 0.001 0.000 0.157 C5 C4 #6 H4 3 2 5 1 120.678 3.387 0.010 0.023 0.264 H4 C4 #6 C5 5 2 3 1 120.678 3.387 0.001 0.002 0.156 N7 C5 #7 C4 54 3 2 1 125.752 7.164 0.012 0.065 0.300 C4 C5 #7 N7 2 3 54 1 125.752 7.164 0.010 0.054 0.300 N7 C5 #7 H5 54 3 5 0 117.679 2.208 0.012 0.014 0.210 H5 C5 #7 N7 5 3 54 0 117.679 2.208 0.003 0.002 0.098 C4 C5 #7 H5 2 3 5 1 116.569 1.219 0.010 0.012 0.407 H5 C5 #7 C4 5 3 2 1 116.569 1.219 0.003 0.002 0.159 N6 C8 #8 H81 40 1 5 0 111.031 1.161 0.021 0.021 0.335 H81 C8 #8 N6 5 1 40 0 111.031 1.161 0.002 0.000 0.023 N6 C8 #8 H82 40 1 5 0 111.264 1.394 0.021 0.025 0.335 H82 C8 #8 N6 5 1 40 0 111.264 1.394 0.003 0.000 0.023 N6 C8 #8 H83 40 1 5 0 110.101 0.231 0.021 0.004 0.335 H83 C8 #8 N6 5 1 40 0 110.101 0.231 0.002 0.000 0.023 H81 C8 #8 H82 5 1 5 0 107.039 -1.797 0.002 -0.001 0.115 H82 C8 #8 H81 5 1 5 0 107.039 -1.797 0.003 -0.001 0.115 H81 C8 #8 H83 5 1 5 0 108.718 -0.118 0.002 0.000 0.115 H83 C8 #8 H81 5 1 5 0 108.718 -0.118 0.002 0.000 0.115 H82 C8 #8 H83 5 1 5 0 108.584 -0.252 0.003 0.000 0.115 H83 C8 #8 H82 5 1 5 0 108.584 -0.252 0.002 0.000 0.115 N6 C9 #9 H91 40 1 5 0 110.832 0.962 0.018 0.015 0.335 H91 C9 #9 N6 5 1 40 0 110.832 0.962 0.002 0.000 0.023 N6 C9 #9 H92 40 1 5 0 110.273 0.403 0.018 0.006 0.335 H92 C9 #9 N6 5 1 40 0 110.273 0.403 0.002 0.000 0.023 N6 C9 #9 H93 40 1 5 0 111.661 1.791 0.018 0.028 0.335 H93 C9 #9 N6 5 1 40 0 111.661 1.791 0.002 0.000 0.023 H91 C9 #9 H92 5 1 5 0 108.967 0.131 0.002 0.000 0.115 H92 C9 #9 H91 5 1 5 0 108.967 0.131 0.002 0.000 0.115 H91 C9 #9 H93 5 1 5 0 106.887 -1.949 0.002 -0.001 0.115 H93 C9 #9 H91 5 1 5 0 106.887 -1.949 0.002 -0.001 0.115 H92 C9 #9 H93 5 1 5 0 108.101 -0.735 0.002 0.000 0.115 H93 C9 #9 H92 5 1 5 0 108.101 -0.735 0.002 -0.001 0.115 N7 C10 #10 H101 54 1 5 0 108.027 1.054 0.030 0.027 0.343 H101 C10 #10 N7 5 1 54 0 108.027 1.054 0.000 0.000 0.016 N7 C10 #10 H102 54 1 5 0 110.254 3.281 0.030 0.083 0.343 H102 C10 #10 N7 5 1 54 0 110.254 3.281 0.000 0.000 0.016 N7 C10 #10 H103 54 1 5 0 108.029 1.056 0.030 0.027 0.343 H103 C10 #10 N7 5 1 54 0 108.029 1.056 0.000 0.000 0.016 H101 C10 #10 H102 5 1 5 0 109.886 1.050 0.000 0.000 0.115 H102 C10 #10 H101 5 1 5 0 109.886 1.050 0.000 0.000 0.115 H101 C10 #10 H103 5 1 5 0 110.726 1.890 0.000 0.000 0.115 H103 C10 #10 H101 5 1 5 0 110.726 1.890 0.000 0.000 0.115 H102 C10 #10 H103 5 1 5 0 109.883 1.047 0.000 0.000 0.115 H103 C10 #10 H102 5 1 5 0 109.883 1.047 0.000 0.000 0.115 N7 C11 #11 H111 54 1 5 0 108.529 1.556 0.028 0.037 0.343 H111 C11 #11 N7 5 1 54 0 108.529 1.556 0.000 0.000 0.016 N7 C11 #11 H112 54 1 5 0 108.517 1.544 0.028 0.037 0.343 H112 C11 #11 N7 5 1 54 0 108.517 1.544 0.000 0.000 0.016 N7 C11 #11 H113 54 1 5 0 109.254 2.281 0.028 0.055 0.343 H113 C11 #11 N7 5 1 54 0 109.254 2.281 0.001 0.000 0.016 H111 C11 #11 H112 5 1 5 0 111.383 2.547 0.000 0.000 0.115 H112 C11 #11 H111 5 1 5 0 111.383 2.547 0.000 0.000 0.115 H111 C11 #11 H113 5 1 5 0 109.556 0.720 0.000 0.000 0.115 H113 C11 #11 H111 5 1 5 0 109.556 0.720 0.001 0.000 0.115 H112 C11 #11 H113 5 1 5 0 109.564 0.728 0.000 0.000 0.115 H113 C11 #11 H112 5 1 5 0 109.564 0.728 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4739 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N6 C8 C9 #9 2 40 1 1 15.518 -0.026 -0.005 C1 N6 C9 C8 #8 2 40 1 1 -15.913 -0.028 -0.005 C8 N6 C9 C1 #3 1 40 1 2 14.656 -0.024 -0.005 C5 N7 C10 C11 #11 3 54 1 1 0.000 0.000 0.020 C5 N7 C11 C10 #10 3 54 1 1 0.000 0.000 0.020 C10 N7 C11 C5 #7 1 54 1 3 0.000 0.000 0.020 N6 C1 C2 H1 #12 40 2 2 5 -0.690 0.000 0.012 N6 C1 H1 C2 #4 40 2 5 2 0.576 0.000 0.012 C2 C1 H1 N6 #1 2 2 5 40 -0.615 0.000 0.012 C1 C2 C3 H2 #13 2 2 2 5 0.321 0.000 0.013 C1 C2 H2 C3 #5 2 2 5 2 -0.309 0.000 0.013 C3 C2 H2 C1 #3 2 2 5 2 0.305 0.000 0.013 C2 C3 C4 H3 #14 2 2 2 5 -0.213 0.000 0.013 C2 C3 H3 C4 #6 2 2 5 2 0.200 0.000 0.013 C4 C3 H3 C2 #4 2 2 5 2 -0.210 0.000 0.013 C3 C4 C5 H4 #15 2 2 3 5 0.144 0.000 0.012 C3 C4 H4 C5 #7 2 2 5 3 -0.149 0.000 0.012 C5 C4 H4 C3 #5 3 2 5 2 0.148 0.000 0.012 N7 C5 C4 H5 #16 54 3 2 5 0.000 0.000 0.081 N7 C5 H5 C4 #6 54 3 5 2 0.000 0.000 0.081 C4 C5 H5 N7 #2 2 3 5 54 0.000 0.000 0.081 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0772 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N6 C1 #3 C2 #4 C3 40 2 2 2 0 179.372 0.001 0.000 12.000 0.000 N6 C1 #3 C2 #4 H2 40 2 2 5 0 -0.260 0.000 0.000 12.000 0.000 N7 C5 #7 C4 #6 C3 54 3 2 2 1 -179.584 0.000 0.000 2.500 0.000 N7 C5 #7 C4 #6 H4 54 3 2 5 1 0.248 0.000 0.000 2.500 0.000 C1 N6 #1 C8 #8 H81 2 40 1 5 0 153.485 0.102 0.000 0.000 0.250 C1 N6 #1 C8 #8 H82 2 40 1 5 0 34.374 0.097 0.000 0.000 0.250 C1 N6 #1 C8 #8 H83 2 40 1 5 0 -86.063 0.099 0.000 0.000 0.250 C1 N6 #1 C9 #9 H91 2 40 1 5 0 -52.779 0.009 0.000 0.000 0.250 C1 N6 #1 C9 #9 H92 2 40 1 5 0 67.969 0.011 0.000 0.000 0.250 C1 N6 #1 C9 #9 H93 2 40 1 5 0 -171.827 0.011 0.000 0.000 0.250 C1 C2 #4 C3 #5 C4 2 2 2 2 1 -179.293 0.001 0.094 1.621 0.877 C1 C2 #4 C3 #5 H3 2 2 2 5 1 0.470 -0.553 0.317 1.421 -0.870 C2 C1 #3 N6 #1 C8 2 2 40 1 0 171.741 0.076 0.000 3.700 0.000 C2 C1 #3 N6 #1 C9 2 2 40 1 0 10.295 0.118 0.000 3.700 0.000 C2 C3 #5 C4 #6 C5 2 2 2 3 0 179.733 0.000 0.000 12.000 0.000 C2 C3 #5 C4 #6 H4 2 2 2 5 0 -0.098 0.000 0.000 12.000 0.000 C3 C2 #4 C1 #3 H1 2 2 2 5 0 0.164 0.000 0.000 12.000 0.000 C3 C4 #6 C5 #7 H5 2 2 3 5 1 0.370 -0.885 -0.295 2.024 -0.590 C4 C3 #5 C2 #4 H2 2 2 2 5 1 0.343 -0.553 0.317 1.421 -0.870 C4 C5 #7 N7 #2 C10 2 3 54 1 0 179.979 0.000 0.000 8.000 0.000 C4 C5 #7 N7 #2 C11 2 3 54 1 0 0.038 0.000 0.000 8.000 0.000 C5 N7 #2 C10 #10 H101 3 54 1 5 0 120.164 -0.315 0.000 0.000 -0.315 C5 N7 #2 C10 #10 H102 3 54 1 5 0 0.074 -0.315 0.000 0.000 -0.315 C5 N7 #2 C10 #10 H103 3 54 1 5 0 -120.013 -0.315 0.000 0.000 -0.315 C5 N7 #2 C11 #11 H111 3 54 1 5 0 60.455 0.000 0.000 0.000 -0.315 C5 N7 #2 C11 #11 H112 3 54 1 5 0 -60.728 0.000 0.000 0.000 -0.315 C5 N7 #2 C11 #11 H113 3 54 1 5 0 179.862 0.000 0.000 0.000 -0.315 C5 C4 #6 C3 #5 H3 3 2 2 5 0 -0.017 0.000 0.000 12.000 0.000 C8 N6 #1 C1 #3 H1 1 40 2 5 0 -9.001 0.091 0.000 3.700 0.000 C8 N6 #1 C9 #9 H91 1 40 1 5 0 144.734 0.159 0.000 0.000 0.250 C8 N6 #1 C9 #9 H92 1 40 1 5 0 -94.518 0.154 0.000 0.000 0.250 C8 N6 #1 C9 #9 H93 1 40 1 5 0 25.686 0.153 0.000 0.000 0.250 C9 N6 #1 C1 #3 H1 1 40 2 5 0 -170.447 0.102 0.000 3.700 0.000 C9 N6 #1 C8 #8 H81 1 40 1 5 0 -43.591 0.043 0.000 0.000 0.250 C9 N6 #1 C8 #8 H82 1 40 1 5 0 -162.702 0.048 0.000 0.000 0.250 C9 N6 #1 C8 #8 H83 1 40 1 5 0 76.862 0.046 0.000 0.000 0.250 C10 N7 #2 C5 #7 H5 1 54 3 5 0 0.025 0.000 0.000 8.000 0.000 C10 N7 #2 C11 #11 H111 1 54 1 5 0 -119.489 0.000 0.000 0.000 0.000 C10 N7 #2 C11 #11 H112 1 54 1 5 0 119.328 0.000 0.000 0.000 0.000 C10 N7 #2 C11 #11 H113 1 54 1 5 0 -0.082 0.000 0.000 0.000 0.000 C11 N7 #2 C5 #7 H5 1 54 3 5 0 -179.916 0.000 0.000 8.000 0.000 C11 N7 #2 C10 #10 H101 1 54 1 5 0 -59.890 0.000 0.000 0.000 0.000 C11 N7 #2 C10 #10 H102 1 54 1 5 0 -179.980 0.000 0.000 0.000 0.000 C11 N7 #2 C10 #10 H103 1 54 1 5 0 59.932 0.000 0.000 0.000 0.000 H1 C1 #3 C2 #4 H2 5 2 2 5 0 -179.468 0.001 0.000 12.000 0.000 H2 C2 #4 C3 #5 H3 5 2 2 5 1 -179.894 0.000 -0.406 1.767 0.000 H3 C3 #5 C4 #6 H4 5 2 2 5 0 -179.849 0.000 0.000 12.000 0.000 H4 C4 #6 C5 #7 H5 5 2 3 5 1 -179.798 0.000 -0.208 1.622 0.223 TOTAL TORSION STRAIN ENERGY = -1.6123 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 28.290 18.353 38.132 -19.779 11.549 -1.612 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 N6 #1 3.776 -0.050 0.167 -0.216 8.185 4.055 0.068 C3 #5 N7 #2 3.632 0.043 0.389 -0.346 0.936 4.174 0.070 C4 #6 C1 #3 3.670 0.029 0.352 -0.323 0.454 4.193 0.068 C5 #7 C2 #4 3.781 -0.043 0.182 -0.225 -3.175 4.095 0.067 C8 #8 C2 #4 3.761 -0.042 0.182 -0.224 -3.618 4.075 0.067 C9 #9 C2 #4 3.037 1.126 2.018 -0.893 -4.467 4.075 0.067 C9 #9 C3 #5 4.481 -0.052 0.019 -0.071 -4.058 4.075 0.067 C10 #10 C4 #6 3.826 -0.054 0.147 -0.201 -3.015 4.075 0.067 C11 #11 C3 #5 4.309 -0.060 0.032 -0.092 -3.955 4.075 0.067 C11 #11 C4 #6 2.975 1.454 2.472 -1.018 -3.864 4.075 0.067 H1 #12 C3 #5 2.674 0.803 1.273 -0.470 -2.057 3.793 0.025 H1 #12 C4 #6 4.009 -0.022 0.012 -0.034 -1.664 3.793 0.025 H1 #12 C8 #8 2.551 0.864 1.382 -0.518 5.301 3.599 0.028 H1 #12 C9 #9 3.415 -0.025 0.054 -0.079 3.979 3.599 0.028 H2 #13 N6 #1 2.747 0.316 0.637 -0.321 -11.195 3.563 0.030 H2 #13 C4 #6 2.680 0.784 1.247 -0.463 -1.855 3.793 0.025 H2 #13 C9 #9 2.761 0.321 0.634 -0.313 6.541 3.599 0.028 H2 #13 H1 #12 3.064 -0.021 0.014 -0.035 1.799 2.970 0.022 H3 #14 N7 #2 3.927 -0.024 0.015 -0.039 -1.155 3.763 0.026 H3 #14 C1 #3 2.657 0.862 1.351 -0.489 -0.690 3.793 0.025 H3 #14 C5 #7 2.635 0.650 1.088 -0.438 4.530 3.633 0.027 H3 #14 H1 #12 2.417 0.094 0.258 -0.164 3.029 2.970 0.022 H3 #14 H2 #13 3.112 -0.020 0.012 -0.032 1.772 2.970 0.022 H4 #15 N7 #2 2.789 0.472 0.833 -0.361 -1.213 3.763 0.026 H4 #15 C1 #3 4.029 -0.022 0.011 -0.033 -0.611 3.793 0.025 H4 #15 C2 #4 2.693 0.744 1.193 -0.449 -2.043 3.793 0.025 H4 #15 C11 #11 2.713 0.409 0.759 -0.350 6.239 3.599 0.028 H4 #15 H2 #13 2.471 0.059 0.201 -0.142 2.963 2.970 0.022 H4 #15 H3 #14 3.090 -0.020 0.013 -0.033 1.784 2.970 0.022 H5 #16 C2 #4 4.060 -0.021 0.010 -0.031 -0.727 3.793 0.025 H5 #16 C3 #5 2.613 1.030 1.574 -0.544 -0.842 3.793 0.025 H5 #16 C10 #10 2.577 0.770 1.256 -0.486 1.969 3.599 0.028 H5 #16 C11 #11 3.438 -0.026 0.050 -0.076 1.483 3.599 0.028 H5 #16 H3 #14 2.348 0.156 0.354 -0.198 1.246 2.970 0.022 H81 #17 C1 #3 3.352 0.004 0.114 -0.110 0.000 3.793 0.025 H81 #17 C9 #9 2.630 0.606 1.032 -0.427 0.000 3.599 0.028 H82 #18 C1 #3 2.656 0.866 1.356 -0.491 0.000 3.793 0.025 H82 #18 C2 #4 3.991 -0.022 0.013 -0.035 0.000 3.793 0.025 H82 #18 C9 #9 3.393 -0.023 0.059 -0.082 0.000 3.599 0.028 H82 #18 H1 #12 2.297 0.220 0.448 -0.228 0.000 2.970 0.022 H83 #19 C1 #3 2.968 0.210 0.451 -0.241 0.000 3.793 0.025 H83 #19 C9 #9 2.864 0.183 0.430 -0.247 0.000 3.599 0.028 H83 #19 H1 #12 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022 H91 #20 C1 #3 2.784 0.504 0.868 -0.364 0.000 3.793 0.025 H91 #20 C2 #4 2.919 0.269 0.538 -0.269 0.000 3.793 0.025 H91 #20 C8 #8 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028 H91 #20 H2 #13 2.359 0.145 0.337 -0.192 0.000 2.970 0.022 H92 #21 C1 #3 2.872 0.337 0.634 -0.298 0.000 3.793 0.025 H92 #21 C2 #4 3.206 0.045 0.192 -0.147 0.000 3.793 0.025 H92 #21 C8 #8 3.009 0.069 0.248 -0.180 0.000 3.599 0.028 H92 #21 H2 #13 2.839 -0.020 0.038 -0.058 0.000 2.970 0.022 H92 #21 H83 #19 3.027 -0.021 0.017 -0.038 0.000 2.970 0.022 H93 #22 C1 #3 3.408 -0.005 0.093 -0.099 0.000 3.793 0.025 H93 #22 C8 #8 2.547 0.880 1.404 -0.524 0.000 3.599 0.028 H93 #22 H81 #17 2.255 0.285 0.542 -0.257 0.000 2.970 0.022 H93 #22 H83 #19 2.941 -0.022 0.024 -0.046 0.000 2.970 0.022 H101 #23 C5 #7 3.106 0.036 0.188 -0.152 0.000 3.633 0.027 H101 #23 C11 #11 2.767 0.311 0.619 -0.308 0.000 3.599 0.028 H102 #24 C4 #6 4.000 -0.022 0.012 -0.035 0.000 3.793 0.025 H102 #24 C5 #7 2.524 1.053 1.629 -0.576 0.000 3.633 0.027 H102 #24 C11 #11 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H102 #24 H5 #16 2.193 0.410 0.717 -0.307 0.000 2.970 0.022 H103 #25 C5 #7 3.105 0.036 0.188 -0.152 0.000 3.633 0.027 H103 #25 C11 #11 2.768 0.310 0.618 -0.308 0.000 3.599 0.028 H111 #26 C4 #6 2.949 0.231 0.483 -0.251 0.000 3.793 0.025 H111 #26 C5 #7 2.761 0.358 0.683 -0.325 0.000 3.633 0.027 H111 #26 C10 #10 3.233 -0.006 0.107 -0.113 0.000 3.599 0.028 H111 #26 H4 #15 2.506 0.041 0.171 -0.130 0.000 2.970 0.022 H112 #27 C4 #6 2.952 0.228 0.478 -0.250 0.000 3.793 0.025 H112 #27 C5 #7 2.763 0.355 0.679 -0.324 0.000 3.633 0.027 H112 #27 C10 #10 3.232 -0.006 0.107 -0.113 0.000 3.599 0.028 H112 #27 H4 #15 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H113 #28 C4 #6 4.042 -0.022 0.011 -0.032 0.000 3.793 0.025 H113 #28 C5 #7 3.319 -0.014 0.085 -0.099 0.000 3.633 0.027 H113 #28 C10 #10 2.527 0.960 1.511 -0.551 0.000 3.599 0.028 H113 #28 H101 #23 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H113 #28 H103 #25 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL 2-NITROBENZENE-SULFENATE 981051419 New Structure Name/Conformational Index: MENBZS01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S O1 #2 O2N O2 #3 O2N O3 #4 -OS N1 #5 NO2 C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 O1 #2 32 O2 #3 32 O3 #4 6 N1 #5 45 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.095 O1 #2 -0.520 O2 #3 -0.520 O3 #4 -0.287 N1 #5 0.907 C1 #6 0.102 C2 #7 0.133 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 C7 #12 0.280 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 44.15542 Bond Stretching 1.75976 Angle Bending 3.33137 Out-of-Plane Bending 0.05724 Stretch-Bend 0.37222 Bond Torsion Rotatable Bonds 4.19525 Ring Bonds 0.06501 Total Torsion 4.26025 Nonbonded vdW Repulsion 39.66685 vdW Attraction -20.17593 Net vdW 19.49092 Electrostatic 14.88365 RMS gradient = 2.78E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O3 #4 15 6 0 1.667 1.661 0.006 0.014 4.757 S1 #1 C1 #6 15 37 0 1.789 1.765 0.024 0.136 3.565 O1 #2 N1 #5 32 45 0 1.238 1.233 0.005 0.018 9.420 O2 #3 N1 #5 32 45 0 1.239 1.233 0.006 0.021 9.420 O3 #4 C7 #12 6 1 0 1.423 1.418 0.005 0.009 5.047 N1 #5 C2 #7 45 37 0 1.446 1.431 0.015 0.078 4.705 C1 #6 C2 #7 37 37 0 1.400 1.374 0.026 0.255 5.573 C1 #6 C6 #11 37 37 0 1.403 1.374 0.029 0.315 5.573 C2 #7 C3 #8 37 37 0 1.403 1.374 0.029 0.315 5.573 C3 #8 C4 #9 37 37 0 1.393 1.374 0.019 0.137 5.573 C3 #8 H1 #13 37 5 0 1.088 1.084 0.004 0.006 5.306 C4 #9 C5 #10 37 37 0 1.395 1.374 0.021 0.168 5.573 C4 #9 H2 #14 37 5 0 1.088 1.084 0.004 0.006 5.306 C5 #10 C6 #11 37 37 0 1.400 1.374 0.026 0.262 5.573 C5 #10 H3 #15 37 5 0 1.088 1.084 0.004 0.007 5.306 C6 #11 H4 #16 37 5 0 1.089 1.084 0.005 0.011 5.306 C7 #12 H5 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #12 H6 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #12 H7 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.7598 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O3 S1 #1 C1 6 15 37 0 98.249 97.231 1.018 0.038 1.679 S1 O3 #4 C7 15 6 1 0 114.021 111.230 2.791 0.248 1.480 O1 N1 #5 O2 32 45 32 0 125.817 128.036 -2.219 0.161 1.467 O1 N1 #5 C2 32 45 37 0 116.910 117.857 -0.947 0.026 1.298 O2 N1 #5 C2 32 45 37 0 117.221 117.857 -0.636 0.012 1.298 S1 C1 #6 C2 15 37 37 0 123.970 121.037 2.933 0.140 0.755 S1 C1 #6 C6 15 37 37 0 118.544 121.037 -2.493 0.105 0.755 C2 C1 #6 C6 37 37 37 0 117.451 119.977 -2.526 0.095 0.669 N1 C2 #7 C1 45 37 37 0 120.572 112.337 8.235 1.561 1.114 N1 C2 #7 C3 45 37 37 0 117.170 112.337 4.833 0.551 1.114 C1 C2 #7 C3 37 37 37 0 122.252 119.977 2.275 0.075 0.669 C2 C3 #8 C4 37 37 37 0 119.128 119.977 -0.849 0.011 0.669 C2 C3 #8 H1 37 37 5 0 120.932 120.571 0.361 0.002 0.563 C4 C3 #8 H1 37 37 5 0 119.940 120.571 -0.631 0.005 0.563 C3 C4 #9 C5 37 37 37 0 119.795 119.977 -0.182 0.000 0.669 C3 C4 #9 H2 37 37 5 0 120.197 120.571 -0.374 0.002 0.563 C5 C4 #9 H2 37 37 5 0 120.008 120.571 -0.563 0.004 0.563 C4 C5 #10 C6 37 37 37 0 120.412 119.977 0.435 0.003 0.669 C4 C5 #10 H3 37 37 5 0 119.911 120.571 -0.660 0.005 0.563 C6 C5 #10 H3 37 37 5 0 119.676 120.571 -0.895 0.010 0.563 C1 C6 #11 C5 37 37 37 0 120.961 119.977 0.984 0.014 0.669 C1 C6 #11 H4 37 37 5 0 120.193 120.571 -0.378 0.002 0.563 C5 C6 #11 H4 37 37 5 0 118.846 120.571 -1.725 0.037 0.563 O3 C7 #12 H5 6 1 5 0 108.070 108.577 -0.507 0.004 0.781 O3 C7 #12 H6 6 1 5 0 110.967 108.577 2.390 0.096 0.781 O3 C7 #12 H7 6 1 5 0 110.891 108.577 2.314 0.090 0.781 H5 C7 #12 H6 5 1 5 0 108.233 108.836 -0.603 0.004 0.516 H5 C7 #12 H7 5 1 5 0 108.180 108.836 -0.656 0.005 0.516 H6 C7 #12 H7 5 1 5 0 110.389 108.836 1.553 0.027 0.516 TOTAL ANGLE STRAIN ENERGY = 3.3314 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O3 S1 #1 C1 6 15 37 0 98.249 1.018 0.006 0.005 0.300 C1 S1 #1 O3 37 15 6 0 98.249 1.018 0.024 0.018 0.300 S1 O3 #4 C7 15 6 1 0 114.021 2.791 0.006 0.022 0.500 C7 O3 #4 S1 1 6 15 0 114.021 2.791 0.005 0.010 0.300 O1 N1 #5 O2 32 45 32 0 125.817 -2.219 0.005 -0.009 0.300 O2 N1 #5 O1 32 45 32 0 125.817 -2.219 0.006 -0.009 0.300 O1 N1 #5 C2 32 45 37 0 116.910 -0.947 0.005 -0.004 0.300 C2 N1 #5 O1 37 45 32 0 116.910 -0.947 0.015 -0.011 0.300 O2 N1 #5 C2 32 45 37 0 117.221 -0.636 0.006 -0.003 0.300 C2 N1 #5 O2 37 45 32 0 117.221 -0.636 0.015 -0.007 0.300 S1 C1 #6 C2 15 37 37 0 123.970 2.933 0.024 0.113 0.650 C2 C1 #6 S1 37 37 15 0 123.970 2.933 0.026 0.049 0.259 S1 C1 #6 C6 15 37 37 0 118.544 -2.493 0.024 -0.096 0.650 C6 C1 #6 S1 37 37 15 0 118.544 -2.493 0.029 -0.047 0.259 C2 C1 #6 C6 37 37 37 0 117.451 -2.526 0.026 0.067 -0.411 C6 C1 #6 C2 37 37 37 0 117.451 -2.526 0.029 0.075 -0.411 N1 C2 #7 C1 45 37 37 0 120.572 8.235 0.015 0.095 0.300 C1 C2 #7 N1 37 37 45 0 120.572 8.235 0.026 0.161 0.300 N1 C2 #7 C3 45 37 37 0 117.170 4.833 0.015 0.056 0.300 C3 C2 #7 N1 37 37 45 0 117.170 4.833 0.029 0.105 0.300 C1 C2 #7 C3 37 37 37 0 122.252 2.275 0.026 -0.061 -0.411 C3 C2 #7 C1 37 37 37 0 122.252 2.275 0.029 -0.068 -0.411 C2 C3 #8 C4 37 37 37 0 119.128 -0.849 0.029 0.025 -0.411 C4 C3 #8 C2 37 37 37 0 119.128 -0.849 0.019 0.016 -0.411 C2 C3 #8 H1 37 37 5 0 120.932 0.361 0.029 0.007 0.250 H1 C3 #8 C2 5 37 37 0 120.932 0.361 0.004 0.001 0.279 C4 C3 #8 H1 37 37 5 0 119.940 -0.631 0.019 -0.007 0.250 H1 C3 #8 C4 5 37 37 0 119.940 -0.631 0.004 -0.002 0.279 C3 C4 #9 C5 37 37 37 0 119.795 -0.182 0.019 0.004 -0.411 C5 C4 #9 C3 37 37 37 0 119.795 -0.182 0.021 0.004 -0.411 C3 C4 #9 H2 37 37 5 0 120.197 -0.374 0.019 -0.004 0.250 H2 C4 #9 C3 5 37 37 0 120.197 -0.374 0.004 -0.001 0.279 C5 C4 #9 H2 37 37 5 0 120.008 -0.563 0.021 -0.007 0.250 H2 C4 #9 C5 5 37 37 0 120.008 -0.563 0.004 -0.002 0.279 C4 C5 #10 C6 37 37 37 0 120.412 0.435 0.021 -0.009 -0.411 C6 C5 #10 C4 37 37 37 0 120.412 0.435 0.026 -0.012 -0.411 C4 C5 #10 H3 37 37 5 0 119.911 -0.660 0.021 -0.009 0.250 H3 C5 #10 C4 5 37 37 0 119.911 -0.660 0.004 -0.002 0.279 C6 C5 #10 H3 37 37 5 0 119.676 -0.895 0.026 -0.015 0.250 H3 C5 #10 C6 5 37 37 0 119.676 -0.895 0.004 -0.003 0.279 C1 C6 #11 C5 37 37 37 0 120.961 0.984 0.029 -0.029 -0.411 C5 C6 #11 C1 37 37 37 0 120.961 0.984 0.026 -0.027 -0.411 C1 C6 #11 H4 37 37 5 0 120.193 -0.378 0.029 -0.007 0.250 H4 C6 #11 C1 5 37 37 0 120.193 -0.378 0.005 -0.001 0.279 C5 C6 #11 H4 37 37 5 0 118.846 -1.725 0.026 -0.028 0.250 H4 C6 #11 C5 5 37 37 0 118.846 -1.725 0.005 -0.007 0.279 O3 C7 #12 H5 6 1 5 0 108.070 -0.507 0.005 -0.003 0.436 H5 C7 #12 O3 5 1 6 0 108.070 -0.507 0.001 0.000 0.013 O3 C7 #12 H6 6 1 5 0 110.967 2.390 0.005 0.013 0.436 H6 C7 #12 O3 5 1 6 0 110.967 2.390 0.002 0.000 0.013 O3 C7 #12 H7 6 1 5 0 110.891 2.314 0.005 0.012 0.436 H7 C7 #12 O3 5 1 6 0 110.891 2.314 0.002 0.000 0.013 H5 C7 #12 H6 5 1 5 0 108.233 -0.603 0.001 0.000 0.115 H6 C7 #12 H5 5 1 5 0 108.233 -0.603 0.002 0.000 0.115 H5 C7 #12 H7 5 1 5 0 108.180 -0.656 0.001 0.000 0.115 H7 C7 #12 H5 5 1 5 0 108.180 -0.656 0.002 0.000 0.115 H6 C7 #12 H7 5 1 5 0 110.389 1.553 0.002 0.001 0.115 H7 C7 #12 H6 5 1 5 0 110.389 1.553 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3722 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 O2 C2 #7 32 45 32 37 -2.397 0.019 0.150 O1 N1 C2 O2 #3 32 45 37 32 2.180 0.016 0.150 O2 N1 C2 O1 #2 32 45 37 32 -2.186 0.016 0.150 S1 C1 C2 C6 #11 15 37 37 37 -1.929 0.002 0.025 S1 C1 C6 C2 #7 15 37 37 37 1.821 0.002 0.025 C2 C1 C6 S1 #1 37 37 37 15 -1.803 0.002 0.025 N1 C2 C1 C3 #8 45 37 37 37 -0.742 0.000 0.035 N1 C2 C3 C1 #6 45 37 37 37 0.718 0.000 0.035 C1 C2 C3 N1 #5 37 37 37 45 -0.755 0.000 0.035 C2 C3 C4 H1 #13 37 37 37 5 -0.093 0.000 0.015 C2 C3 H1 C4 #9 37 37 5 37 0.095 0.000 0.015 C4 C3 H1 C2 #7 37 37 5 37 -0.094 0.000 0.015 C3 C4 C5 H2 #14 37 37 37 5 0.000 0.000 0.015 C3 C4 H2 C5 #10 37 37 5 37 0.000 0.000 0.015 C5 C4 H2 C3 #8 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H3 #15 37 37 37 5 0.269 0.000 0.015 C4 C5 H3 C6 #11 37 37 5 37 -0.267 0.000 0.015 C6 C5 H3 C4 #9 37 37 5 37 0.267 0.000 0.015 C1 C6 C5 H4 #16 37 37 37 5 -0.208 0.000 0.015 C1 C6 H4 C5 #10 37 37 5 37 0.206 0.000 0.015 C5 C6 H4 C1 #6 37 37 5 37 -0.203 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0572 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 O3 #4 C7 #12 H5 15 6 1 5 0 -177.736 0.001 0.000 0.000 0.200 S1 O3 #4 C7 #12 H6 15 6 1 5 0 -59.215 0.000 0.000 0.000 0.200 S1 O3 #4 C7 #12 H7 15 6 1 5 0 63.852 0.002 0.000 0.000 0.200 S1 C1 #6 C2 #7 N1 15 37 37 45 0 -3.391 0.024 0.000 7.000 0.000 S1 C1 #6 C2 #7 C3 15 37 37 37 0 177.486 0.013 0.000 7.000 0.000 S1 C1 #6 C6 #11 C5 15 37 37 37 0 -177.940 0.009 0.000 7.000 0.000 S1 C1 #6 C6 #11 H4 15 37 37 5 0 1.819 0.007 0.000 7.000 0.000 O1 N1 #5 C2 #7 C1 32 45 37 37 0 113.118 1.523 0.000 1.800 0.000 O1 N1 #5 C2 #7 C3 32 45 37 37 0 -67.716 1.541 0.000 1.800 0.000 O2 N1 #5 C2 #7 C1 32 45 37 37 0 -69.333 1.576 0.000 1.800 0.000 O2 N1 #5 C2 #7 C3 32 45 37 37 0 109.833 1.593 0.000 1.800 0.000 O3 S1 #1 C1 #6 C2 6 15 37 37 0 123.175 0.911 0.000 1.300 0.000 O3 S1 #1 C1 #6 C6 6 15 37 37 0 -59.021 0.956 0.000 1.300 0.000 N1 C2 #7 C1 #6 C6 45 37 37 37 0 178.783 0.003 0.000 7.000 0.000 N1 C2 #7 C3 #8 C4 45 37 37 37 0 -178.782 0.003 0.000 7.000 0.000 N1 C2 #7 C3 #8 H1 45 37 37 5 0 1.109 0.003 0.000 7.000 0.000 C1 S1 #1 O3 #4 C7 37 15 6 1 0 -98.809 -3.906 0.000 -4.000 0.000 C1 C2 #7 C3 #8 C4 37 37 37 37 0 0.369 0.000 0.000 7.000 0.000 C1 C2 #7 C3 #8 H1 37 37 37 5 0 -179.740 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 C4 37 37 37 37 0 0.292 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 H3 37 37 37 5 0 179.983 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 C5 37 37 37 37 0 0.007 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 H4 37 37 37 5 0 179.767 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 -0.058 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 H2 37 37 37 5 0 179.947 0.000 0.000 7.000 0.000 C3 C2 #7 C1 #6 C6 37 37 37 37 0 -0.340 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 C6 37 37 37 37 0 -0.264 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 H3 37 37 37 5 0 -179.954 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H4 37 37 37 5 0 -179.471 0.001 0.000 7.000 0.000 C5 C4 #9 C3 #8 H1 37 37 37 5 0 -179.951 0.000 0.000 7.000 0.000 C6 C5 #10 C4 #9 H2 37 37 37 5 0 179.730 0.000 0.000 7.000 0.000 H1 C3 #8 C4 #9 H2 5 37 37 5 0 0.054 0.000 0.000 7.000 0.000 H2 C4 #9 C5 #10 H3 5 37 37 5 0 0.040 0.000 0.000 7.000 0.000 H3 C5 #10 C6 #11 H4 5 37 37 5 0 0.220 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.2603 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 38.570 19.491 39.667 -20.176 14.884 4.195 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 3.905 -0.111 0.206 -0.317 4.126 4.075 0.120 O2 #3 S1 #1 3.315 0.525 1.442 -0.917 4.849 4.075 0.120 O3 #4 O2 #3 4.037 -0.054 0.016 -0.070 12.125 3.590 0.076 N1 #5 S1 #1 3.145 2.242 4.032 -1.791 -6.681 4.215 0.134 N1 #5 O3 #4 4.225 -0.053 0.019 -0.072 -20.218 3.827 0.069 C1 #6 O1 #2 3.333 0.129 0.520 -0.392 -3.886 3.955 0.064 C1 #6 O2 #3 3.026 0.766 1.496 -0.730 -4.274 3.955 0.064 C2 #7 O3 #4 3.750 -0.056 0.116 -0.172 -2.502 3.936 0.063 C3 #8 S1 #1 4.127 -0.126 0.216 -0.342 0.845 4.286 0.134 C3 #8 O1 #2 2.956 1.048 1.895 -0.847 6.462 3.955 0.064 C3 #8 O2 #3 3.278 0.193 0.629 -0.436 5.837 3.955 0.064 C4 #9 S1 #1 4.615 -0.113 0.051 -0.165 1.009 4.286 0.134 C4 #9 O1 #2 4.264 -0.054 0.024 -0.079 6.004 3.955 0.064 C4 #9 O2 #3 4.491 -0.044 0.012 -0.056 5.703 3.955 0.064 C4 #9 N1 #5 3.712 -0.021 0.250 -0.271 -9.006 4.115 0.069 C4 #9 C1 #6 2.828 3.525 5.244 -1.718 -1.317 4.193 0.068 C5 #10 S1 #1 4.068 -0.117 0.258 -0.376 0.857 4.286 0.134 C5 #10 O3 #4 4.371 -0.047 0.016 -0.063 3.234 3.936 0.063 C5 #10 N1 #5 4.214 -0.068 0.051 -0.118 -10.595 4.115 0.069 C5 #10 C2 #7 2.769 4.331 6.296 -1.965 -1.763 4.193 0.068 C6 #11 O1 #2 4.527 -0.042 0.011 -0.053 5.659 3.955 0.064 C6 #11 O2 #3 4.310 -0.052 0.021 -0.073 5.941 3.955 0.064 C6 #11 O3 #4 3.071 0.559 1.187 -0.627 3.436 3.936 0.063 C6 #11 N1 #5 3.734 -0.028 0.233 -0.261 -8.955 4.115 0.069 C6 #11 C3 #8 2.796 3.946 5.794 -1.848 1.969 4.193 0.068 C7 #12 O2 #3 3.753 -0.069 0.080 -0.148 -12.714 3.795 0.069 C7 #12 N1 #5 4.348 -0.056 0.022 -0.079 19.177 3.984 0.070 C7 #12 C1 #6 3.434 0.133 0.537 -0.405 2.032 4.075 0.067 C7 #12 C2 #7 4.202 -0.064 0.045 -0.109 2.908 4.075 0.067 C7 #12 C6 #11 4.097 -0.066 0.062 -0.128 -3.363 4.075 0.067 H1 #13 O1 #2 2.894 0.037 0.222 -0.185 -8.798 3.368 0.034 H1 #13 O2 #3 3.451 -0.034 0.025 -0.059 -7.398 3.368 0.034 H1 #13 N1 #5 2.646 0.696 1.153 -0.457 12.567 3.667 0.028 H1 #13 C1 #6 3.438 -0.009 0.084 -0.093 1.087 3.793 0.025 H1 #13 C5 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H1 #13 C6 #11 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H2 #14 C1 #6 3.916 -0.024 0.016 -0.040 1.275 3.793 0.025 H2 #14 C2 #7 3.401 -0.004 0.095 -0.100 1.440 3.793 0.025 H2 #14 C6 #11 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H2 #14 H1 #13 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 H3 #15 C1 #6 3.420 -0.007 0.089 -0.097 1.093 3.793 0.025 H3 #15 C2 #7 3.857 -0.024 0.020 -0.044 1.696 3.793 0.025 H3 #15 C3 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H3 #15 H2 #14 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H4 #16 S1 #1 2.875 0.945 1.616 -0.671 -1.207 3.929 0.044 H4 #16 O3 #4 2.863 0.035 0.222 -0.187 -4.908 3.325 0.035 H4 #16 C2 #7 3.392 -0.003 0.099 -0.102 1.443 3.793 0.025 H4 #16 C3 #8 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H4 #16 C4 #9 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #16 H3 #15 2.465 0.063 0.208 -0.145 2.228 2.970 0.022 H5 #17 S1 #1 3.539 -0.012 0.164 -0.176 0.000 3.929 0.044 H6 #18 S1 #1 2.826 1.159 1.907 -0.748 0.000 3.929 0.044 H6 #18 C1 #6 4.033 -0.022 0.011 -0.033 0.000 3.793 0.025 H7 #19 S1 #1 2.864 0.991 1.679 -0.688 0.000 3.929 0.044 H7 #19 O2 #3 3.004 -0.002 0.143 -0.145 0.000 3.368 0.034 H7 #19 N1 #5 3.723 -0.027 0.023 -0.050 0.000 3.667 0.028 H7 #19 C1 #6 3.195 0.049 0.199 -0.150 0.000 3.793 0.025 H7 #19 C2 #7 3.642 -0.023 0.041 -0.064 0.000 3.793 0.025 H7 #19 C6 #11 3.956 -0.023 0.014 -0.037 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL 2-(METHYLSULFINYL)BENZOATE 981051419 New Structure Name/Conformational Index: METBZC10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O O1 #2 O=S O2 #3 O=CO O3 #4 OC=O C1 #5 CB C2 #6 CB C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 COO C8 #12 CR C9 #13 CR H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H81 #18 HC H82 #19 HC H83 #20 HC H91 #21 HC H92 #22 HC H93 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 O1 #2 7 O2 #3 7 O3 #4 6 C1 #5 37 C2 #6 37 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 3 C8 #12 1 C9 #13 1 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H81 #18 5 H82 #19 5 H83 #20 5 H91 #21 5 H92 #22 5 H93 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.242 O1 #2 -0.500 O2 #3 -0.570 O3 #4 -0.430 C1 #5 0.064 C2 #6 0.086 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.150 C7 #11 0.634 C8 #12 0.280 C9 #13 0.194 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 H6 #17 0.150 H81 #18 0.000 H82 #19 0.000 H83 #20 0.000 H91 #21 0.000 H92 #22 0.000 H93 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 29.12097 Bond Stretching 2.02705 Angle Bending 3.65841 Out-of-Plane Bending 0.01300 Stretch-Bend 0.49541 Bond Torsion Rotatable Bonds 7.39430 Ring Bonds 0.03492 Total Torsion 7.42922 Nonbonded vdW Repulsion 46.65084 vdW Attraction -23.82757 Net vdW 22.82328 Electrostatic -7.32539 RMS gradient = 2.96E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 17 7 0 1.502 1.500 0.002 0.002 8.770 S1 #1 C1 #5 17 37 0 1.815 1.787 0.028 0.160 3.098 S1 #1 C9 #13 17 1 0 1.813 1.813 0.000 0.000 2.841 O2 #3 C7 #11 7 3 0 1.219 1.222 -0.003 0.008 12.950 O3 #4 C7 #11 6 3 0 1.356 1.355 0.001 0.001 5.801 O3 #4 C8 #12 6 1 0 1.429 1.418 0.011 0.039 5.047 C1 #5 C2 #6 37 37 0 1.405 1.374 0.031 0.360 5.573 C1 #5 C6 #10 37 37 0 1.405 1.374 0.031 0.355 5.573 C2 #6 C3 #7 37 37 0 1.407 1.374 0.033 0.398 5.573 C2 #6 C7 #11 37 3 1 1.482 1.457 0.025 0.196 4.488 C3 #7 C4 #8 37 37 0 1.395 1.374 0.021 0.168 5.573 C3 #7 H3 #14 37 5 0 1.088 1.084 0.004 0.007 5.306 C4 #8 C5 #9 37 37 0 1.391 1.374 0.017 0.119 5.573 C4 #8 H4 #15 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #9 C6 #10 37 37 0 1.396 1.374 0.022 0.189 5.573 C5 #9 H5 #16 37 5 0 1.088 1.084 0.004 0.005 5.306 C6 #10 H6 #17 37 5 0 1.089 1.084 0.005 0.011 5.306 C8 #12 H81 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #12 H82 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #12 H83 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #13 H91 #21 1 5 0 1.092 1.093 -0.001 0.001 4.766 C9 #13 H92 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #13 H93 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.0270 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 C1 7 17 37 0 105.586 104.313 1.273 0.053 1.500 O1 S1 #1 C9 7 17 1 0 107.045 107.104 -0.059 0.000 1.408 C1 S1 #1 C9 37 17 1 0 97.029 94.911 2.118 0.133 1.376 C7 O3 #4 C8 3 6 1 0 113.941 108.055 5.886 0.672 0.923 S1 C1 #5 C2 17 37 37 0 122.210 119.408 2.802 0.157 0.930 S1 C1 #5 C6 17 37 37 0 118.856 119.408 -0.552 0.006 0.930 C2 C1 #5 C6 37 37 37 0 118.900 119.977 -1.077 0.017 0.669 C1 C2 #6 C3 37 37 37 0 119.865 119.977 -0.112 0.000 0.669 C1 C2 #6 C7 37 37 3 1 121.536 114.475 7.061 0.829 0.798 C3 C2 #6 C7 37 37 3 1 118.588 114.475 4.113 0.287 0.798 C2 C3 #7 C4 37 37 37 0 120.470 119.977 0.493 0.004 0.669 C2 C3 #7 H3 37 37 5 0 120.497 120.571 -0.074 0.000 0.563 C4 C3 #7 H3 37 37 5 0 119.032 120.571 -1.539 0.030 0.563 C3 C4 #8 C5 37 37 37 0 119.846 119.977 -0.131 0.000 0.669 C3 C4 #8 H4 37 37 5 0 120.112 120.571 -0.459 0.003 0.563 C5 C4 #8 H4 37 37 5 0 120.041 120.571 -0.530 0.003 0.563 C4 C5 #9 C6 37 37 37 0 120.023 119.977 0.046 0.000 0.669 C4 C5 #9 H5 37 37 5 0 120.149 120.571 -0.422 0.002 0.563 C6 C5 #9 H5 37 37 5 0 119.826 120.571 -0.745 0.007 0.563 C1 C6 #10 C5 37 37 37 0 120.889 119.977 0.912 0.012 0.669 C1 C6 #10 H6 37 37 5 0 120.121 120.571 -0.450 0.003 0.563 C5 C6 #10 H6 37 37 5 0 118.987 120.571 -1.584 0.031 0.563 O2 C7 #11 O3 7 3 6 0 126.318 124.425 1.893 0.090 1.155 O2 C7 #11 C2 7 3 37 1 124.413 119.968 4.445 0.308 0.734 O3 C7 #11 C2 6 3 37 1 109.265 102.881 6.384 0.690 0.808 O3 C8 #12 H81 6 1 5 0 108.050 108.577 -0.527 0.005 0.781 O3 C8 #12 H82 6 1 5 0 110.463 108.577 1.886 0.060 0.781 O3 C8 #12 H83 6 1 5 0 110.503 108.577 1.926 0.063 0.781 H81 C8 #12 H82 5 1 5 0 108.476 108.836 -0.360 0.001 0.516 H81 C8 #12 H83 5 1 5 0 108.477 108.836 -0.359 0.001 0.516 H82 C8 #12 H83 5 1 5 0 110.783 108.836 1.947 0.042 0.516 S1 C9 #13 H91 17 1 5 0 110.256 107.944 2.312 0.073 0.634 S1 C9 #13 H92 17 1 5 0 109.985 107.944 2.041 0.057 0.634 S1 C9 #13 H93 17 1 5 0 108.308 107.944 0.364 0.002 0.634 H91 C9 #13 H92 5 1 5 0 109.938 108.836 1.102 0.014 0.516 H91 C9 #13 H93 5 1 5 0 109.161 108.836 0.325 0.001 0.516 H92 C9 #13 H93 5 1 5 0 109.159 108.836 0.323 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 3.6584 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 C1 7 17 37 0 105.586 1.273 0.002 0.002 0.300 C1 S1 #1 O1 37 17 7 0 105.586 1.273 0.028 0.026 0.300 O1 S1 #1 C9 7 17 1 0 107.045 -0.059 0.002 0.000 0.300 C9 S1 #1 O1 1 17 7 0 107.045 -0.059 0.000 0.000 0.300 C1 S1 #1 C9 37 17 1 0 97.029 2.118 0.028 0.044 0.300 C9 S1 #1 C1 1 17 37 0 97.029 2.118 0.000 -0.001 0.300 C7 O3 #4 C8 3 6 1 0 113.941 5.886 0.001 0.005 0.252 C8 O3 #4 C7 1 6 3 0 113.941 5.886 0.011 -0.024 -0.153 S1 C1 #5 C2 17 37 37 0 122.210 2.802 0.028 0.097 0.500 C2 C1 #5 S1 37 37 17 0 122.210 2.802 0.031 0.065 0.300 S1 C1 #5 C6 17 37 37 0 118.856 -0.552 0.028 -0.019 0.500 C6 C1 #5 S1 37 37 17 0 118.856 -0.552 0.031 -0.013 0.300 C2 C1 #5 C6 37 37 37 0 118.900 -1.077 0.031 0.034 -0.411 C6 C1 #5 C2 37 37 37 0 118.900 -1.077 0.031 0.034 -0.411 C1 C2 #6 C3 37 37 37 0 119.865 -0.112 0.031 0.004 -0.411 C3 C2 #6 C1 37 37 37 0 119.865 -0.112 0.033 0.004 -0.411 C1 C2 #6 C7 37 37 3 1 121.536 7.061 0.031 0.119 0.217 C7 C2 #6 C1 3 37 37 1 121.536 7.061 0.025 0.080 0.179 C3 C2 #6 C7 37 37 3 1 118.588 4.113 0.033 0.073 0.217 C7 C2 #6 C3 3 37 37 1 118.588 4.113 0.025 0.047 0.179 C2 C3 #7 C4 37 37 37 0 120.470 0.493 0.033 -0.017 -0.411 C4 C3 #7 C2 37 37 37 0 120.470 0.493 0.021 -0.011 -0.411 C2 C3 #7 H3 37 37 5 0 120.497 -0.074 0.033 -0.002 0.250 H3 C3 #7 C2 5 37 37 0 120.497 -0.074 0.004 0.000 0.279 C4 C3 #7 H3 37 37 5 0 119.032 -1.539 0.021 -0.020 0.250 H3 C3 #7 C4 5 37 37 0 119.032 -1.539 0.004 -0.005 0.279 C3 C4 #8 C5 37 37 37 0 119.846 -0.131 0.021 0.003 -0.411 C5 C4 #8 C3 37 37 37 0 119.846 -0.131 0.017 0.002 -0.411 C3 C4 #8 H4 37 37 5 0 120.112 -0.459 0.021 -0.006 0.250 H4 C4 #8 C3 5 37 37 0 120.112 -0.459 0.004 -0.001 0.279 C5 C4 #8 H4 37 37 5 0 120.041 -0.530 0.017 -0.006 0.250 H4 C4 #8 C5 5 37 37 0 120.041 -0.530 0.004 -0.001 0.279 C4 C5 #9 C6 37 37 37 0 120.023 0.046 0.017 -0.001 -0.411 C6 C5 #9 C4 37 37 37 0 120.023 0.046 0.022 -0.001 -0.411 C4 C5 #9 H5 37 37 5 0 120.149 -0.422 0.017 -0.005 0.250 H5 C5 #9 C4 5 37 37 0 120.149 -0.422 0.004 -0.001 0.279 C6 C5 #9 H5 37 37 5 0 119.826 -0.745 0.022 -0.010 0.250 H5 C5 #9 C6 5 37 37 0 119.826 -0.745 0.004 -0.002 0.279 C1 C6 #10 C5 37 37 37 0 120.889 0.912 0.031 -0.029 -0.411 C5 C6 #10 C1 37 37 37 0 120.889 0.912 0.022 -0.021 -0.411 C1 C6 #10 H6 37 37 5 0 120.121 -0.450 0.031 -0.009 0.250 H6 C6 #10 C1 5 37 37 0 120.121 -0.450 0.005 -0.002 0.279 C5 C6 #10 H6 37 37 5 0 118.987 -1.584 0.022 -0.022 0.250 H6 C6 #10 C5 5 37 37 0 118.987 -1.584 0.005 -0.006 0.279 O2 C7 #11 O3 7 3 6 0 126.318 1.893 -0.003 -0.008 0.578 O3 C7 #11 O2 6 3 7 0 126.318 1.893 0.001 0.003 0.494 O2 C7 #11 C2 7 3 37 2 124.413 4.445 -0.003 -0.024 0.707 C2 C7 #11 O2 37 3 7 2 124.413 4.445 0.025 0.002 0.007 O3 C7 #11 C2 6 3 37 2 109.265 6.384 0.001 0.008 0.350 C2 C7 #11 O3 37 3 6 2 109.265 6.384 0.025 0.071 0.175 O3 C8 #12 H81 6 1 5 0 108.050 -0.527 0.011 -0.006 0.436 H81 C8 #12 O3 5 1 6 0 108.050 -0.527 0.000 0.000 0.013 O3 C8 #12 H82 6 1 5 0 110.463 1.886 0.011 0.022 0.436 H82 C8 #12 O3 5 1 6 0 110.463 1.886 0.001 0.000 0.013 O3 C8 #12 H83 6 1 5 0 110.503 1.926 0.011 0.022 0.436 H83 C8 #12 O3 5 1 6 0 110.503 1.926 0.002 0.000 0.013 H81 C8 #12 H82 5 1 5 0 108.476 -0.360 0.000 0.000 0.115 H82 C8 #12 H81 5 1 5 0 108.476 -0.360 0.001 0.000 0.115 H81 C8 #12 H83 5 1 5 0 108.477 -0.359 0.000 0.000 0.115 H83 C8 #12 H81 5 1 5 0 108.477 -0.359 0.002 0.000 0.115 H82 C8 #12 H83 5 1 5 0 110.783 1.947 0.001 0.001 0.115 H83 C8 #12 H82 5 1 5 0 110.783 1.947 0.002 0.001 0.115 S1 C9 #13 H91 17 1 5 0 110.256 2.312 0.000 -0.001 0.350 H91 C9 #13 S1 5 1 17 0 110.256 2.312 -0.001 0.000 0.050 S1 C9 #13 H92 17 1 5 0 109.985 2.041 0.000 -0.001 0.350 H92 C9 #13 S1 5 1 17 0 109.985 2.041 0.000 0.000 0.050 S1 C9 #13 H93 17 1 5 0 108.308 0.364 0.000 0.000 0.350 H93 C9 #13 S1 5 1 17 0 108.308 0.364 0.000 0.000 0.050 H91 C9 #13 H92 5 1 5 0 109.938 1.102 -0.001 0.000 0.115 H92 C9 #13 H91 5 1 5 0 109.938 1.102 0.000 0.000 0.115 H91 C9 #13 H93 5 1 5 0 109.161 0.325 -0.001 0.000 0.115 H93 C9 #13 H91 5 1 5 0 109.161 0.325 0.000 0.000 0.115 H92 C9 #13 H93 5 1 5 0 109.159 0.323 0.000 0.000 0.115 H93 C9 #13 H92 5 1 5 0 109.159 0.323 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4954 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 S1 C1 C9 #13 7 17 37 1 -68.907 0.000 0.000 O1 S1 C9 C1 #5 7 17 1 37 70.048 0.000 0.000 C1 S1 C9 O1 #2 37 17 1 7 -64.890 0.000 0.000 S1 C1 C2 C6 #10 17 37 37 37 -1.888 0.003 0.035 S1 C1 C6 C2 #6 17 37 37 37 1.824 0.003 0.035 C2 C1 C6 S1 #1 37 37 37 17 -1.825 0.003 0.035 C1 C2 C3 C7 #11 37 37 37 3 -1.012 0.001 0.027 C1 C2 C7 C3 #7 37 37 3 37 1.030 0.001 0.027 C3 C2 C7 C1 #5 37 37 3 37 -1.000 0.001 0.027 C2 C3 C4 H3 #14 37 37 37 5 -0.141 0.000 0.015 C2 C3 H3 C4 #8 37 37 5 37 0.141 0.000 0.015 C4 C3 H3 C2 #6 37 37 5 37 -0.139 0.000 0.015 C3 C4 C5 H4 #15 37 37 37 5 0.248 0.000 0.015 C3 C4 H4 C5 #9 37 37 5 37 -0.249 0.000 0.015 C5 C4 H4 C3 #7 37 37 5 37 0.248 0.000 0.015 C4 C5 C6 H5 #16 37 37 37 5 0.370 0.000 0.015 C4 C5 H5 C6 #10 37 37 5 37 -0.371 0.000 0.015 C6 C5 H5 C4 #8 37 37 5 37 0.369 0.000 0.015 C1 C6 C5 H6 #17 37 37 37 5 -0.522 0.000 0.015 C1 C6 H6 C5 #9 37 37 5 37 0.518 0.000 0.015 C5 C6 H6 C1 #5 37 37 5 37 -0.512 0.000 0.015 O2 C7 O3 C2 #6 7 3 6 37 -0.618 0.001 0.127 O2 C7 C2 O3 #4 7 3 37 6 0.604 0.001 0.127 O3 C7 C2 O2 #3 6 3 37 7 -0.528 0.001 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0130 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 C2 #6 C3 17 37 37 37 0 178.738 0.003 0.000 7.000 0.000 S1 C1 #5 C2 #6 C7 17 37 37 3 0 -2.449 0.013 0.000 7.000 0.000 S1 C1 #5 C6 #10 C5 17 37 37 37 0 -178.745 0.003 0.000 7.000 0.000 S1 C1 #5 C6 #10 H6 17 37 37 5 0 0.651 0.001 0.000 7.000 0.000 O1 S1 #1 C1 #5 C2 7 17 37 37 0 -156.169 0.232 0.000 1.423 0.000 O1 S1 #1 C1 #5 C6 7 17 37 37 0 21.676 0.194 0.000 1.423 0.000 O1 S1 #1 C9 #13 H91 7 17 1 5 0 -171.011 0.012 0.000 0.000 0.212 O1 S1 #1 C9 #13 H92 7 17 1 5 0 -49.613 0.015 0.000 0.000 0.212 O1 S1 #1 C9 #13 H93 7 17 1 5 0 69.607 0.013 0.000 0.000 0.212 O2 C7 #11 O3 #4 C8 7 3 6 1 0 0.643 -0.252 0.682 7.184 -0.935 O2 C7 #11 C2 #6 C1 7 3 37 37 1 -40.496 0.951 0.000 2.256 0.000 O2 C7 #11 C2 #6 C3 7 3 37 37 1 138.331 0.997 0.000 2.256 0.000 O3 C7 #11 C2 #6 C1 6 3 37 37 1 138.864 0.754 0.000 1.743 0.000 O3 C7 #11 C2 #6 C3 6 3 37 37 1 -42.308 0.790 0.000 1.743 0.000 C1 S1 #1 C9 #13 H91 37 17 1 5 0 -62.291 0.001 0.000 0.000 0.350 C1 S1 #1 C9 #13 H92 37 17 1 5 0 59.107 0.000 0.000 0.000 0.350 C1 S1 #1 C9 #13 H93 37 17 1 5 0 178.328 0.001 0.000 0.000 0.350 C1 C2 #6 C3 #7 C4 37 37 37 37 0 -0.451 0.000 0.000 7.000 0.000 C1 C2 #6 C3 #7 H3 37 37 37 5 0 179.385 0.001 0.000 7.000 0.000 C1 C6 #10 C5 #9 C4 37 37 37 37 0 0.303 0.000 0.000 7.000 0.000 C1 C6 #10 C5 #9 H5 37 37 37 5 0 179.877 0.000 0.000 7.000 0.000 C2 C1 #5 S1 #1 C9 37 37 17 1 0 93.893 1.416 0.000 1.423 0.000 C2 C1 #5 C6 #10 C5 37 37 37 37 0 -0.828 0.001 0.000 7.000 0.000 C2 C1 #5 C6 #10 H6 37 37 37 5 0 178.568 0.004 0.000 7.000 0.000 C2 C3 #7 C4 #8 C5 37 37 37 37 0 -0.083 0.000 0.000 7.000 0.000 C2 C3 #7 C4 #8 H4 37 37 37 5 0 -179.796 0.000 0.000 7.000 0.000 C2 C7 #11 O3 #4 C8 37 3 6 1 2 -178.702 0.003 0.000 5.500 0.000 C3 C2 #6 C1 #5 C6 37 37 37 37 0 0.895 0.002 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 0.158 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 H5 37 37 37 5 0 -179.414 0.001 0.000 7.000 0.000 C4 C3 #7 C2 #6 C7 37 37 37 3 0 -179.299 0.001 0.000 7.000 0.000 C4 C5 #9 C6 #10 H6 37 37 37 5 0 -179.100 0.002 0.000 7.000 0.000 C5 C4 #8 C3 #7 H3 37 37 37 5 0 -179.921 0.000 0.000 7.000 0.000 C6 C1 #5 S1 #1 C9 37 37 17 1 0 -88.262 1.422 0.000 1.423 0.000 C6 C1 #5 C2 #6 C7 37 37 37 3 0 179.707 0.000 0.000 7.000 0.000 C6 C5 #9 C4 #8 H4 37 37 37 5 0 179.872 0.000 0.000 7.000 0.000 C7 O3 #4 C8 #12 H81 3 6 1 5 0 179.571 0.000 0.572 0.000 -0.304 C7 O3 #4 C8 #12 H82 3 6 1 5 0 -61.915 0.420 0.572 0.000 -0.304 C7 O3 #4 C8 #12 H83 3 6 1 5 0 61.033 0.424 0.572 0.000 -0.304 C7 C2 #6 C3 #7 H3 3 37 37 5 0 0.538 0.001 0.000 7.000 0.000 H3 C3 #7 C4 #8 H4 5 37 37 5 0 0.365 0.000 0.000 7.000 0.000 H4 C4 #8 C5 #9 H5 5 37 37 5 0 0.300 0.000 0.000 7.000 0.000 H5 C5 #9 C6 #10 H6 5 37 37 5 0 0.474 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.4292 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 22.892 22.823 46.651 -23.828 -7.325 7.394 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 S1 #1 3.031 1.394 2.729 -1.335 -14.898 3.959 0.118 O3 #4 S1 #1 4.293 -0.103 0.045 -0.148 -7.974 3.978 0.122 C1 #5 O2 #3 3.010 0.678 1.348 -0.670 -2.969 3.916 0.061 C1 #5 O3 #4 3.533 -0.013 0.240 -0.253 -1.913 3.936 0.063 C2 #6 O1 #2 3.931 -0.061 0.058 -0.119 -2.696 3.916 0.061 C3 #7 S1 #1 4.127 -0.132 0.182 -0.314 -2.169 4.225 0.135 C3 #7 O2 #3 3.533 -0.018 0.220 -0.238 5.943 3.916 0.061 C3 #7 O3 #4 2.757 2.200 3.449 -1.249 5.723 3.936 0.063 C4 #8 S1 #1 4.627 -0.107 0.041 -0.148 -2.583 4.225 0.135 C4 #8 O3 #4 4.106 -0.059 0.036 -0.095 5.154 3.936 0.063 C4 #8 C1 #5 2.814 3.709 5.484 -1.775 -0.835 4.193 0.068 C5 #9 S1 #1 4.093 -0.130 0.202 -0.332 -2.187 4.225 0.135 C5 #9 O1 #2 4.321 -0.047 0.017 -0.064 5.697 3.916 0.061 C5 #9 C2 #6 2.801 3.880 5.707 -1.827 -1.130 4.193 0.068 C6 #10 O1 #2 2.947 0.906 1.673 -0.767 6.232 3.916 0.061 C6 #10 O2 #3 4.373 -0.045 0.014 -0.059 6.419 3.916 0.061 C6 #10 C3 #7 2.784 4.107 6.004 -1.897 1.977 4.193 0.068 C7 #11 S1 #1 3.160 1.573 3.072 -1.499 11.926 4.130 0.132 C7 #11 C4 #8 3.773 -0.041 0.187 -0.228 -6.193 4.095 0.067 C7 #11 C5 #9 4.282 -0.062 0.038 -0.100 -7.287 4.095 0.067 C7 #11 C6 #10 3.793 -0.045 0.175 -0.221 -6.161 4.095 0.067 C8 #12 O2 #3 2.678 1.869 3.036 -1.167 -14.572 3.747 0.067 C8 #12 C2 #6 3.633 -0.004 0.278 -0.281 1.632 4.075 0.067 C8 #12 C3 #7 4.146 -0.066 0.053 -0.119 -3.324 4.075 0.067 C9 #13 O2 #3 3.299 0.017 0.322 -0.305 -10.937 3.747 0.067 C9 #13 C2 #6 3.563 0.031 0.349 -0.319 1.150 4.075 0.067 C9 #13 C5 #9 4.660 -0.044 0.012 -0.055 -2.046 4.075 0.067 C9 #13 C6 #10 3.462 0.106 0.490 -0.384 -2.059 4.075 0.067 C9 #13 C7 #11 3.813 -0.064 0.110 -0.174 10.543 3.961 0.068 H3 #14 O3 #4 2.529 0.454 0.869 -0.415 -8.304 3.325 0.035 H3 #14 C1 #5 3.423 -0.007 0.088 -0.096 0.688 3.793 0.025 H3 #14 C5 #9 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H3 #14 C6 #10 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H3 #14 C7 #11 2.693 0.498 0.879 -0.381 8.632 3.633 0.027 H3 #14 C8 #12 3.777 -0.026 0.015 -0.041 3.644 3.599 0.028 H4 #15 C1 #5 3.901 -0.024 0.017 -0.041 0.807 3.793 0.025 H4 #15 C2 #6 3.417 -0.007 0.090 -0.097 0.929 3.793 0.025 H4 #15 C6 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #15 H3 #14 2.469 0.060 0.204 -0.143 2.225 2.970 0.022 H5 #16 C1 #5 3.418 -0.007 0.090 -0.097 0.689 3.793 0.025 H5 #16 C2 #6 3.888 -0.024 0.018 -0.042 1.090 3.793 0.025 H5 #16 C3 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H5 #16 H4 #15 2.482 0.053 0.191 -0.138 2.213 2.970 0.022 H6 #17 S1 #1 2.900 0.674 1.258 -0.584 3.071 3.841 0.047 H6 #17 O1 #2 2.534 0.375 0.761 -0.386 -9.640 3.280 0.036 H6 #17 C2 #6 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025 H6 #17 C3 #7 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H6 #17 C4 #8 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H6 #17 C9 #13 3.504 -0.027 0.039 -0.067 2.712 3.599 0.028 H6 #17 H5 #16 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 H81 #18 C7 #11 3.251 -0.004 0.110 -0.113 0.000 3.633 0.027 H82 #19 O2 #3 2.680 0.146 0.415 -0.269 0.000 3.280 0.036 H82 #19 C2 #6 4.002 -0.022 0.012 -0.035 0.000 3.793 0.025 H82 #19 C7 #11 2.640 0.636 1.069 -0.433 0.000 3.633 0.027 H83 #20 O2 #3 2.676 0.150 0.422 -0.271 0.000 3.280 0.036 H83 #20 C2 #6 3.984 -0.023 0.013 -0.036 0.000 3.793 0.025 H83 #20 C7 #11 2.634 0.653 1.092 -0.439 0.000 3.633 0.027 H91 #21 O1 #2 3.597 -0.029 0.011 -0.039 0.000 3.280 0.036 H91 #21 O2 #3 2.652 0.178 0.466 -0.288 0.000 3.280 0.036 H91 #21 C1 #5 2.898 0.298 0.579 -0.281 0.000 3.793 0.025 H91 #21 C2 #6 3.315 0.012 0.130 -0.118 0.000 3.793 0.025 H91 #21 C6 #10 3.823 -0.024 0.022 -0.047 0.000 3.793 0.025 H91 #21 C7 #11 3.318 -0.014 0.085 -0.099 0.000 3.633 0.027 H92 #22 O1 #2 2.847 0.026 0.208 -0.182 0.000 3.280 0.036 H92 #22 C1 #5 2.863 0.351 0.655 -0.304 0.000 3.793 0.025 H92 #22 C2 #6 3.867 -0.024 0.019 -0.043 0.000 3.793 0.025 H92 #22 C6 #10 3.154 0.068 0.231 -0.163 0.000 3.793 0.025 H92 #22 H6 #17 3.017 -0.021 0.018 -0.039 0.000 2.970 0.022 H93 #23 O1 #2 2.973 -0.014 0.123 -0.137 0.000 3.280 0.036 H93 #23 C1 #5 3.703 -0.024 0.033 -0.058 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM N,N-DIETHYLDITHIOCARBAMATE TRIHYDRATE 981051419 New Structure Name/Conformational Index: NAESCB01 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S2CM S2 #2 S2CM C1 #3 CS2M N1 #4 NC=S C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HC H5 #13 HC H6 #14 HC H7 #15 HC H8 #16 HC H9 #17 HC H10 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 S2 #2 72 C1 #3 41 N1 #4 10 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 5 H5 #13 5 H6 #14 5 H7 #15 5 H8 #16 5 H9 #17 5 H10 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -0.500 S2 #2 -0.500 C1 #3 0.000 N1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 H8 #16 0.000 H9 #17 0.000 H10 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.750 S2 #2 -0.750 C1 #3 0.796 N1 #4 -0.896 C2 #5 0.300 C3 #6 0.300 C4 #7 0.000 C5 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 H8 #16 0.000 H9 #17 0.000 H10 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -36.35710 Bond Stretching 2.54642 Angle Bending 6.27090 Out-of-Plane Bending 0.00000 Stretch-Bend -0.50060 Bond Torsion Rotatable Bonds -1.91085 Ring Bonds 0.00000 Total Torsion -1.91085 Nonbonded vdW Repulsion 40.54021 vdW Attraction -20.02939 Net vdW 20.51082 Electrostatic -63.27381 RMS gradient = 1.95E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #3 72 41 0 1.718 1.678 0.040 0.486 4.519 S2 #2 C1 #3 72 41 0 1.718 1.678 0.040 0.486 4.519 C1 #3 N1 #4 41 10 0 1.365 1.325 0.040 0.805 7.466 N1 #4 C2 #5 10 1 0 1.467 1.436 0.031 0.312 4.664 N1 #4 C3 #6 10 1 0 1.467 1.436 0.031 0.311 4.664 C2 #5 C4 #7 1 1 0 1.522 1.508 0.014 0.062 4.258 C2 #5 H1 #9 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #5 H2 #10 1 5 0 1.098 1.093 0.005 0.008 4.766 C3 #6 C5 #8 1 1 0 1.522 1.508 0.014 0.062 4.258 C3 #6 H3 #11 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #6 H4 #12 1 5 0 1.098 1.093 0.005 0.008 4.766 C4 #7 H5 #13 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #7 H6 #14 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #7 H7 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #8 H8 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #8 H9 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #8 H10 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.5464 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 C1 #3 S2 72 41 72 0 117.222 130.128 -12.906 3.630 0.912 S1 C1 #3 N1 72 41 10 0 121.388 121.240 0.148 0.001 1.039 S2 C1 #3 N1 72 41 10 0 121.389 121.240 0.149 0.001 1.039 C1 N1 #4 C2 41 10 1 0 122.406 118.033 4.373 0.419 1.031 C1 N1 #4 C3 41 10 1 0 122.409 118.033 4.376 0.419 1.031 C2 N1 #4 C3 1 10 1 0 115.186 117.909 -2.723 0.185 1.117 N1 C2 #5 C4 10 1 1 0 112.606 109.960 2.646 0.158 1.050 N1 C2 #5 H1 10 1 5 0 111.474 107.646 3.828 0.231 0.740 N1 C2 #5 H2 10 1 5 0 108.029 107.646 0.383 0.002 0.740 C4 C2 #5 H1 1 1 5 0 111.822 110.549 1.273 0.022 0.636 C4 C2 #5 H2 1 1 5 0 108.210 110.549 -2.339 0.077 0.636 H1 C2 #5 H2 5 1 5 0 104.227 108.836 -4.609 0.248 0.516 N1 C3 #6 C5 10 1 1 0 112.607 109.960 2.647 0.158 1.050 N1 C3 #6 H3 10 1 5 0 111.473 107.646 3.827 0.231 0.740 N1 C3 #6 H4 10 1 5 0 108.028 107.646 0.382 0.002 0.740 C5 C3 #6 H3 1 1 5 0 111.821 110.549 1.272 0.022 0.636 C5 C3 #6 H4 1 1 5 0 108.212 110.549 -2.337 0.077 0.636 H3 C3 #6 H4 5 1 5 0 104.229 108.836 -4.607 0.248 0.516 C2 C4 #7 H5 1 1 5 0 110.179 110.549 -0.370 0.002 0.636 C2 C4 #7 H6 1 1 5 0 112.072 110.549 1.523 0.032 0.636 C2 C4 #7 H7 1 1 5 0 110.807 110.549 0.258 0.001 0.636 H5 C4 #7 H6 5 1 5 0 108.083 108.836 -0.753 0.006 0.516 H5 C4 #7 H7 5 1 5 0 108.052 108.836 -0.784 0.007 0.516 H6 C4 #7 H7 5 1 5 0 107.504 108.836 -1.332 0.020 0.516 C3 C5 #8 H8 1 1 5 0 110.182 110.549 -0.367 0.002 0.636 C3 C5 #8 H9 1 1 5 0 112.070 110.549 1.521 0.032 0.636 C3 C5 #8 H10 1 1 5 0 110.809 110.549 0.260 0.001 0.636 H8 C5 #8 H9 5 1 5 0 108.077 108.836 -0.759 0.007 0.516 H8 C5 #8 H10 5 1 5 0 108.052 108.836 -0.784 0.007 0.516 H9 C5 #8 H10 5 1 5 0 107.505 108.836 -1.331 0.020 0.516 TOTAL ANGLE STRAIN ENERGY = 6.2709 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 C1 #3 S2 72 41 72 0 117.222 -12.906 0.040 -0.652 0.500 S2 C1 #3 S1 72 41 72 0 117.222 -12.906 0.040 -0.652 0.500 S1 C1 #3 N1 72 41 10 0 121.388 0.148 0.040 0.008 0.500 N1 C1 #3 S1 10 41 72 0 121.388 0.148 0.040 0.005 0.300 S2 C1 #3 N1 72 41 10 0 121.389 0.149 0.040 0.008 0.500 N1 C1 #3 S2 10 41 72 0 121.389 0.149 0.040 0.005 0.300 C1 N1 #4 C2 41 10 1 0 122.406 4.373 0.040 0.133 0.300 C2 N1 #4 C1 1 10 41 0 122.406 4.373 0.031 0.104 0.300 C1 N1 #4 C3 41 10 1 0 122.409 4.376 0.040 0.133 0.300 C3 N1 #4 C1 1 10 41 0 122.409 4.376 0.031 0.104 0.300 C2 N1 #4 C3 1 10 1 0 115.186 -2.723 0.031 -0.014 0.063 C3 N1 #4 C2 1 10 1 0 115.186 -2.723 0.031 -0.014 0.063 N1 C2 #5 C4 10 1 1 0 112.606 2.646 0.031 0.071 0.338 C4 C2 #5 N1 1 1 10 0 112.606 2.646 0.014 0.018 0.187 N1 C2 #5 H1 10 1 5 0 111.474 3.828 0.031 0.079 0.261 H1 C2 #5 N1 5 1 10 0 111.474 3.828 0.001 0.000 0.043 N1 C2 #5 H2 10 1 5 0 108.029 0.383 0.031 0.008 0.261 H2 C2 #5 N1 5 1 10 0 108.029 0.383 0.005 0.000 0.043 C4 C2 #5 H1 1 1 5 0 111.822 1.273 0.014 0.010 0.227 H1 C2 #5 C4 5 1 1 0 111.822 1.273 0.001 0.000 0.070 C4 C2 #5 H2 1 1 5 0 108.210 -2.339 0.014 -0.019 0.227 H2 C2 #5 C4 5 1 1 0 108.210 -2.339 0.005 -0.002 0.070 H1 C2 #5 H2 5 1 5 0 104.227 -4.609 0.001 -0.002 0.115 H2 C2 #5 H1 5 1 5 0 104.227 -4.609 0.005 -0.007 0.115 N1 C3 #6 C5 10 1 1 0 112.607 2.647 0.031 0.071 0.338 C5 C3 #6 N1 1 1 10 0 112.607 2.647 0.014 0.018 0.187 N1 C3 #6 H3 10 1 5 0 111.473 3.827 0.031 0.079 0.261 H3 C3 #6 N1 5 1 10 0 111.473 3.827 0.001 0.001 0.043 N1 C3 #6 H4 10 1 5 0 108.028 0.382 0.031 0.008 0.261 H4 C3 #6 N1 5 1 10 0 108.028 0.382 0.005 0.000 0.043 C5 C3 #6 H3 1 1 5 0 111.821 1.272 0.014 0.010 0.227 H3 C3 #6 C5 5 1 1 0 111.821 1.272 0.001 0.000 0.070 C5 C3 #6 H4 1 1 5 0 108.212 -2.337 0.014 -0.019 0.227 H4 C3 #6 C5 5 1 1 0 108.212 -2.337 0.005 -0.002 0.070 H3 C3 #6 H4 5 1 5 0 104.229 -4.607 0.001 -0.002 0.115 H4 C3 #6 H3 5 1 5 0 104.229 -4.607 0.005 -0.006 0.115 C2 C4 #7 H5 1 1 5 0 110.179 -0.370 0.014 -0.003 0.227 H5 C4 #7 C2 5 1 1 0 110.179 -0.370 0.001 0.000 0.070 C2 C4 #7 H6 1 1 5 0 112.072 1.523 0.014 0.012 0.227 H6 C4 #7 C2 5 1 1 0 112.072 1.523 0.001 0.000 0.070 C2 C4 #7 H7 1 1 5 0 110.807 0.258 0.014 0.002 0.227 H7 C4 #7 C2 5 1 1 0 110.807 0.258 0.002 0.000 0.070 H5 C4 #7 H6 5 1 5 0 108.083 -0.753 0.001 0.000 0.115 H6 C4 #7 H5 5 1 5 0 108.083 -0.753 0.001 0.000 0.115 H5 C4 #7 H7 5 1 5 0 108.052 -0.784 0.001 0.000 0.115 H7 C4 #7 H5 5 1 5 0 108.052 -0.784 0.002 0.000 0.115 H6 C4 #7 H7 5 1 5 0 107.504 -1.332 0.001 0.000 0.115 H7 C4 #7 H6 5 1 5 0 107.504 -1.332 0.002 -0.001 0.115 C3 C5 #8 H8 1 1 5 0 110.182 -0.367 0.014 -0.003 0.227 H8 C5 #8 C3 5 1 1 0 110.182 -0.367 0.002 0.000 0.070 C3 C5 #8 H9 1 1 5 0 112.070 1.521 0.014 0.012 0.227 H9 C5 #8 C3 5 1 1 0 112.070 1.521 0.000 0.000 0.070 C3 C5 #8 H10 1 1 5 0 110.809 0.260 0.014 0.002 0.227 H10 C5 #8 C3 5 1 1 0 110.809 0.260 0.002 0.000 0.070 H8 C5 #8 H9 5 1 5 0 108.077 -0.759 0.002 0.000 0.115 H9 C5 #8 H8 5 1 5 0 108.077 -0.759 0.000 0.000 0.115 H8 C5 #8 H10 5 1 5 0 108.052 -0.784 0.002 0.000 0.115 H10 C5 #8 H8 5 1 5 0 108.052 -0.784 0.002 0.000 0.115 H9 C5 #8 H10 5 1 5 0 107.505 -1.331 0.000 0.000 0.115 H10 C5 #8 H9 5 1 5 0 107.505 -1.331 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5006 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 S2 N1 #4 72 41 72 10 0.000 0.000 0.180 S1 C1 N1 S2 #2 72 41 10 72 0.000 0.000 0.180 S2 C1 N1 S1 #1 72 41 10 72 0.000 0.000 0.180 C1 N1 C2 C3 #6 41 10 1 1 0.000 0.000 -0.020 C1 N1 C3 C2 #5 41 10 1 1 0.000 0.000 -0.020 C2 N1 C3 C1 #3 1 10 1 41 0.000 0.000 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #3 N1 #4 C2 72 41 10 1 0 175.649 0.035 0.000 6.000 0.000 S1 C1 #3 N1 #4 C3 72 41 10 1 0 -4.355 0.035 0.000 6.000 0.000 S2 C1 #3 N1 #4 C2 72 41 10 1 0 -4.346 0.034 0.000 6.000 0.000 S2 C1 #3 N1 #4 C3 72 41 10 1 0 175.650 0.035 0.000 6.000 0.000 C1 N1 #4 C2 #5 C4 41 10 1 1 0 -85.678 0.388 0.000 0.000 1.000 C1 N1 #4 C2 #5 H1 41 10 1 5 0 40.941 0.229 0.000 0.000 1.000 C1 N1 #4 C2 #5 H2 41 10 1 5 0 154.881 0.374 0.000 0.000 1.000 C1 N1 #4 C3 #6 C5 41 10 1 1 0 -85.673 0.388 0.000 0.000 1.000 C1 N1 #4 C3 #6 H3 41 10 1 5 0 40.944 0.229 0.000 0.000 1.000 C1 N1 #4 C3 #6 H4 41 10 1 5 0 154.885 0.374 0.000 0.000 1.000 N1 C2 #5 C4 #7 H5 10 1 1 5 0 -178.055 0.001 0.000 0.000 0.427 N1 C2 #5 C4 #7 H6 10 1 1 5 0 61.556 0.001 0.000 0.000 0.427 N1 C2 #5 C4 #7 H7 10 1 1 5 0 -58.529 0.001 0.000 0.000 0.427 N1 C3 #6 C5 #8 H8 10 1 1 5 0 -178.060 0.001 0.000 0.000 0.427 N1 C3 #6 C5 #8 H9 10 1 1 5 0 61.558 0.001 0.000 0.000 0.427 N1 C3 #6 C5 #8 H10 10 1 1 5 0 -58.529 0.001 0.000 0.000 0.427 C2 N1 #4 C3 #6 C5 1 10 1 1 0 94.324 0.184 0.000 0.000 0.300 C2 N1 #4 C3 #6 H3 1 10 1 5 0 -139.059 0.601 0.000 0.000 0.779 C2 N1 #4 C3 #6 H4 1 10 1 5 0 -25.119 0.488 0.000 0.000 0.779 C3 N1 #4 C2 #5 C4 1 10 1 1 0 94.325 0.184 0.000 0.000 0.300 C3 N1 #4 C2 #5 H1 1 10 1 5 0 -139.056 0.601 0.000 0.000 0.779 C3 N1 #4 C2 #5 H2 1 10 1 5 0 -25.116 0.488 0.000 0.000 0.779 H1 C2 #5 C4 #7 H5 5 1 1 5 0 55.512 -0.715 0.284 -1.386 0.314 H1 C2 #5 C4 #7 H6 5 1 1 5 0 -64.876 -0.929 0.284 -1.386 0.314 H1 C2 #5 C4 #7 H7 5 1 1 5 0 175.039 -0.005 0.284 -1.386 0.314 H2 C2 #5 C4 #7 H5 5 1 1 5 0 -58.720 -0.796 0.284 -1.386 0.314 H2 C2 #5 C4 #7 H6 5 1 1 5 0 -179.108 0.000 0.284 -1.386 0.314 H2 C2 #5 C4 #7 H7 5 1 1 5 0 60.807 -0.845 0.284 -1.386 0.314 H3 C3 #6 C5 #8 H8 5 1 1 5 0 55.509 -0.715 0.284 -1.386 0.314 H3 C3 #6 C5 #8 H9 5 1 1 5 0 -64.873 -0.929 0.284 -1.386 0.314 H3 C3 #6 C5 #8 H10 5 1 1 5 0 175.040 -0.005 0.284 -1.386 0.314 H4 C3 #6 C5 #8 H8 5 1 1 5 0 -58.724 -0.796 0.284 -1.386 0.314 H4 C3 #6 C5 #8 H9 5 1 1 5 0 -179.106 0.000 0.284 -1.386 0.314 H4 C3 #6 C5 #8 H10 5 1 1 5 0 60.807 -0.845 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -1.9108 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -44.674 20.511 40.540 -20.029 -63.274 -1.911 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 S1 #1 4.073 -0.081 0.302 -0.383 -13.595 4.393 0.117 C2 #5 S2 #2 3.057 4.403 6.831 -2.428 -18.042 4.393 0.117 C3 #6 S1 #1 3.057 4.403 6.831 -2.428 -18.042 4.393 0.117 C3 #6 S2 #2 4.073 -0.081 0.302 -0.383 -13.595 4.393 0.117 C4 #7 S1 #1 4.790 -0.095 0.038 -0.133 0.000 4.393 0.117 C4 #7 S2 #2 3.619 0.399 1.223 -0.824 0.000 4.393 0.117 C4 #7 C1 #3 3.288 0.195 0.650 -0.454 0.000 3.961 0.068 C4 #7 C3 #6 3.345 0.108 0.500 -0.392 0.000 3.938 0.068 C5 #8 S1 #1 3.619 0.399 1.223 -0.824 0.000 4.393 0.117 C5 #8 S2 #2 4.790 -0.095 0.038 -0.133 0.000 4.393 0.117 C5 #8 C1 #3 3.288 0.195 0.650 -0.455 0.000 3.961 0.068 C5 #8 C2 #5 3.345 0.108 0.500 -0.392 0.000 3.938 0.068 C5 #8 C4 #7 4.546 -0.042 0.010 -0.053 0.000 3.938 0.068 H1 #9 S1 #1 4.398 -0.034 0.020 -0.054 0.000 4.182 0.037 H1 #9 S2 #2 2.722 2.736 3.924 -1.188 0.000 4.182 0.037 H1 #9 C1 #3 2.711 0.457 0.822 -0.365 0.000 3.633 0.027 H1 #9 C3 #6 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H2 #10 S2 #2 4.065 -0.036 0.054 -0.090 0.000 4.182 0.037 H2 #10 C1 #3 3.323 -0.014 0.084 -0.098 0.000 3.633 0.027 H2 #10 C3 #6 2.501 1.072 1.660 -0.588 0.000 3.599 0.028 H2 #10 C5 #8 3.063 0.042 0.203 -0.160 0.000 3.599 0.028 H3 #11 S1 #1 2.722 2.736 3.924 -1.188 0.000 4.182 0.037 H3 #11 S2 #2 4.398 -0.034 0.020 -0.054 0.000 4.182 0.037 H3 #11 C1 #3 2.711 0.456 0.821 -0.365 0.000 3.633 0.027 H3 #11 C2 #5 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H4 #12 S1 #1 4.065 -0.036 0.054 -0.090 0.000 4.182 0.037 H4 #12 C1 #3 3.323 -0.014 0.084 -0.098 0.000 3.633 0.027 H4 #12 C2 #5 2.501 1.072 1.660 -0.588 0.000 3.599 0.028 H4 #12 C4 #7 3.063 0.042 0.203 -0.160 0.000 3.599 0.028 H4 #12 H2 #10 2.223 0.345 0.627 -0.282 0.000 2.970 0.022 H5 #13 S2 #2 4.335 -0.036 0.024 -0.059 0.000 4.182 0.037 H5 #13 N1 #4 3.427 -0.028 0.049 -0.077 0.000 3.563 0.030 H5 #13 H1 #9 2.495 0.047 0.180 -0.134 0.000 2.970 0.022 H5 #13 H2 #10 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H6 #14 S1 #1 4.575 -0.030 0.012 -0.042 0.000 4.182 0.037 H6 #14 S2 #2 3.132 0.595 1.081 -0.487 0.000 4.182 0.037 H6 #14 C1 #3 3.138 0.024 0.167 -0.142 0.000 3.633 0.027 H6 #14 N1 #4 2.791 0.249 0.538 -0.289 0.000 3.563 0.030 H6 #14 C3 #6 3.861 -0.024 0.011 -0.035 0.000 3.599 0.028 H6 #14 H1 #9 2.581 0.014 0.122 -0.108 0.000 2.970 0.022 H6 #14 H2 #10 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H7 #15 S2 #2 4.368 -0.035 0.021 -0.056 0.000 4.182 0.037 H7 #15 C1 #3 3.687 -0.027 0.023 -0.050 0.000 3.633 0.027 H7 #15 N1 #4 2.750 0.311 0.630 -0.318 0.000 3.563 0.030 H7 #15 C3 #6 3.152 0.012 0.145 -0.133 0.000 3.599 0.028 H7 #15 H1 #9 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022 H7 #15 H2 #10 2.485 0.051 0.189 -0.137 0.000 2.970 0.022 H7 #15 H4 #12 2.623 0.004 0.100 -0.097 0.000 2.970 0.022 H8 #16 S1 #1 4.335 -0.036 0.024 -0.059 0.000 4.182 0.037 H8 #16 N1 #4 3.427 -0.028 0.049 -0.077 0.000 3.563 0.030 H8 #16 H3 #11 2.495 0.047 0.180 -0.134 0.000 2.970 0.022 H8 #16 H4 #12 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H9 #17 S1 #1 3.132 0.595 1.081 -0.487 0.000 4.182 0.037 H9 #17 S2 #2 4.575 -0.030 0.012 -0.041 0.000 4.182 0.037 H9 #17 C1 #3 3.138 0.024 0.167 -0.142 0.000 3.633 0.027 H9 #17 N1 #4 2.791 0.249 0.539 -0.290 0.000 3.563 0.030 H9 #17 C2 #5 3.860 -0.024 0.011 -0.035 0.000 3.599 0.028 H9 #17 H3 #11 2.581 0.014 0.122 -0.108 0.000 2.970 0.022 H9 #17 H4 #12 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #18 S1 #1 4.368 -0.035 0.021 -0.056 0.000 4.182 0.037 H10 #18 C1 #3 3.687 -0.027 0.023 -0.050 0.000 3.633 0.027 H10 #18 N1 #4 2.750 0.311 0.630 -0.318 0.000 3.563 0.030 H10 #18 C2 #5 3.152 0.012 0.145 -0.133 0.000 3.599 0.028 H10 #18 H2 #10 2.623 0.004 0.100 -0.097 0.000 2.970 0.022 H10 #18 H3 #11 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022 H10 #18 H4 #12 2.485 0.051 0.189 -0.137 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM HYDROGEN OXALATE MONOHYDRATE (AT 120 DEG.K) 981051419 New Structure Name/Conformational Index: NHOXAL06 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 COO C2 #2 CO2M O1 #3 O=CO O2 #4 OC=O O3 #5 O2CM O4 #6 O2CM H1 #7 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 41 O1 #3 7 O2 #4 6 O3 #5 32 O4 #6 32 H1 #7 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 -0.500 O4 #6 -0.500 H1 #7 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.573 C2 #2 0.947 O1 #3 -0.570 O2 #4 -0.650 O3 #5 -0.900 O4 #6 -0.900 H1 #7 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 118.48951 Bond Stretching 1.49269 Angle Bending 8.89290 Out-of-Plane Bending 0.00000 Stretch-Bend 1.17327 Bond Torsion Rotatable Bonds 1.60400 Ring Bonds 0.00000 Total Torsion 1.60400 Nonbonded vdW Repulsion 3.84607 vdW Attraction -2.19052 Net vdW 1.65555 Electrostatic 103.67109 RMS gradient = 2.28E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 3 41 0 1.547 1.482 0.065 1.158 4.286 C1 #1 O1 #3 3 7 0 1.225 1.222 0.003 0.007 12.950 C1 #1 O2 #4 3 6 0 1.358 1.355 0.003 0.004 5.801 C2 #2 O3 #5 41 32 0 1.276 1.261 0.015 0.155 9.756 C2 #2 O4 #6 41 32 0 1.275 1.261 0.014 0.135 9.756 O2 #4 H1 #7 6 24 0 0.973 0.981 -0.008 0.032 7.403 TOTAL BOND STRAIN ENERGY = 1.4927 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 41 3 7 0 123.055 112.087 10.968 3.119 1.281 C2 C1 #1 O2 41 3 6 0 113.883 102.658 11.225 3.760 1.477 O1 C1 #1 O2 7 3 6 0 123.063 124.425 -1.362 0.047 1.155 C1 C2 #2 O3 3 41 32 0 117.261 114.810 2.451 0.157 1.210 C1 C2 #2 O4 3 41 32 0 116.806 114.810 1.996 0.104 1.210 O3 C2 #2 O4 32 41 32 0 125.933 130.600 -4.667 0.582 1.181 C1 O2 #4 H1 3 6 24 0 102.858 111.948 -9.090 1.123 0.583 TOTAL ANGLE STRAIN ENERGY = 8.8929 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 41 3 7 0 123.055 10.968 0.065 0.540 0.300 O1 C1 #1 C2 7 3 41 0 123.055 10.968 0.003 0.023 0.300 C2 C1 #1 O2 41 3 6 0 113.883 11.225 0.065 0.553 0.300 O2 C1 #1 C2 6 3 41 0 113.883 11.225 0.003 0.027 0.300 O1 C1 #1 O2 7 3 6 0 123.063 -1.362 0.003 -0.006 0.578 O2 C1 #1 O1 6 3 7 0 123.063 -1.362 0.003 -0.005 0.494 C1 C2 #2 O3 3 41 32 0 117.261 2.451 0.065 0.121 0.300 O3 C2 #2 C1 32 41 3 0 117.261 2.451 0.015 0.028 0.300 C1 C2 #2 O4 3 41 32 0 116.806 1.996 0.065 0.098 0.300 O4 C2 #2 C1 32 41 3 0 116.806 1.996 0.014 0.021 0.300 O3 C2 #2 O4 32 41 32 0 125.933 -4.667 0.015 -0.115 0.652 O4 C2 #2 O3 32 41 32 0 125.933 -4.667 0.014 -0.107 0.652 C1 O2 #4 H1 3 6 24 0 102.858 -9.090 0.003 -0.016 0.215 H1 O2 #4 C1 24 6 3 0 102.858 -9.090 -0.008 0.011 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1733 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 O1 O2 #4 41 3 7 6 0.000 0.000 0.127 C2 C1 O2 O1 #3 41 3 6 7 0.000 0.000 0.127 O1 C1 O2 C2 #2 7 3 6 41 0.000 0.000 0.127 C1 C2 O3 O4 #6 3 41 32 32 0.000 0.000 0.180 C1 C2 O4 O3 #5 3 41 32 32 0.000 0.000 0.180 O3 C2 O4 C1 #1 32 41 32 3 0.000 0.000 0.180 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C2 C1 #1 O2 #4 H1 41 3 6 24 0 -179.997 0.000 0.000 5.500 0.000 O1 C1 #1 C2 #2 O3 7 3 41 32 0 -179.996 0.000 0.000 1.800 0.000 O1 C1 #1 C2 #2 O4 7 3 41 32 0 0.007 0.000 0.000 1.800 0.000 O1 C1 #1 O2 #4 H1 7 3 6 24 0 -0.008 1.604 1.662 6.152 -0.058 O2 C1 #1 C2 #2 O3 6 3 41 32 0 -0.006 0.000 0.000 1.800 0.000 O2 C1 #1 C2 #2 O4 6 3 41 32 0 179.997 0.000 0.000 1.800 0.000 TOTAL TORSION STRAIN ENERGY = 1.6040 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 106.931 1.656 3.846 -2.191 103.671 1.604 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #5 O1 #3 3.537 -0.076 0.082 -0.158 35.620 3.559 0.076 O3 #5 O2 #4 2.684 1.236 2.236 -1.001 53.292 3.590 0.076 O4 #6 O1 #3 2.793 0.619 1.350 -0.731 44.945 3.559 0.076 O4 #6 O2 #4 3.578 -0.076 0.079 -0.155 40.154 3.590 0.076 H1 #7 C2 #2 3.230 -0.032 0.043 -0.075 35.953 3.299 0.033 H1 #7 O1 #3 2.244 -0.011 0.055 -0.066 -30.937 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,5-DIMETHYL-2-(1,2,4-TRIAZOL-1-YL)-2-OXO-1,3,2-DIOXAPHOSPH 981051419 New Structure Name/Conformational Index: PHOSLA10 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 16 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 O1 #2 OPO2 O2 #3 OP N1 #4 NPYL N2 #5 N5A N3 #6 N5B C1 #7 C=C C2 #8 CR C3 #9 C5B C4 #10 C5A H11 #11 HC H12 #12 HC H13 #13 HC H3 #14 HC H4 #15 HC O1B #16 OPO2 C1B #17 C=C C2B #18 CR H11B #19 HC H12B #20 HC H13B #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 6 O2 #3 32 N1 #4 39 N2 #5 65 N3 #6 66 C1 #7 2 C2 #8 1 C3 #9 64 C4 #10 63 H11 #11 5 H12 #12 5 H13 #13 5 H3 #14 5 H4 #15 5 O1B #16 6 C1B #17 2 C2B #18 1 H11B #19 5 H12B #20 5 H13B #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 H11 #11 0.000 H12 #12 0.000 H13 #13 0.000 H3 #14 0.000 H4 #15 0.000 O1B #16 0.000 C1B #17 0.000 C2B #18 0.000 H11B #19 0.000 H12B #20 0.000 H13B #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.358 O1 #2 -0.348 O2 #3 -0.700 N1 #4 0.454 N2 #5 -0.707 N3 #6 -0.565 C1 #7 -0.061 C2 #8 0.138 C3 #9 0.366 C4 #10 0.037 H11 #11 0.000 H12 #12 0.000 H13 #13 0.000 H3 #14 0.150 H4 #15 0.150 O1B #16 -0.348 C1B #17 -0.061 C2B #18 0.138 H11B #19 0.000 H12B #20 0.000 H13B #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 112.07079 Bond Stretching 1.50379 Angle Bending 26.98511 Out-of-Plane Bending 0.00014 Stretch-Bend -1.61570 Bond Torsion Rotatable Bonds -2.93377 Ring Bonds 3.34459 Total Torsion 0.41082 Nonbonded vdW Repulsion 12.57831 vdW Attraction -11.04366 Net vdW 1.53465 Electrostatic 83.25199 RMS gradient = 2.67E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 6 0 1.636 1.630 0.006 0.012 5.243 P1 #1 O2 #3 25 32 0 1.499 1.510 -0.011 0.074 8.296 P1 #1 N1 #4 25 39 0 1.682 1.676 0.006 0.012 4.370 P1 #1 O1B #16 25 6 0 1.636 1.630 0.006 0.012 5.243 O1 #2 C1 #7 6 2 0 1.408 1.373 0.035 0.458 5.520 N1 #4 N2 #5 39 65 0 1.369 1.339 0.030 0.345 5.513 N1 #4 C4 #10 39 63 0 1.375 1.364 0.011 0.052 6.301 N2 #5 C3 #9 65 64 0 1.333 1.335 -0.002 0.001 8.258 N3 #6 C3 #9 66 64 0 1.361 1.369 -0.008 0.019 4.456 N3 #6 C4 #10 66 63 0 1.311 1.313 -0.002 0.002 8.326 C1 #7 C2 #8 2 1 0 1.485 1.482 0.003 0.003 4.539 C1 #7 C1B #17 2 2 0 1.341 1.333 0.008 0.045 9.505 C2 #8 H11 #11 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #8 H12 #12 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #8 H13 #13 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #9 H3 #14 64 5 0 1.083 1.080 0.003 0.004 5.506 C4 #10 H4 #15 63 5 0 1.082 1.080 0.002 0.001 5.531 O1B #16 C1B #17 6 2 0 1.408 1.373 0.035 0.458 5.520 C1B #17 C2B #18 2 1 0 1.485 1.482 0.003 0.003 4.539 C2B #18 H11B #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C2B #18 H12B #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C2B #18 H13B #21 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.5038 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 118.034 109.688 8.346 2.159 1.501 O1 P1 #1 N1 6 25 39 0 106.574 97.314 9.260 2.843 1.617 O1 P1 #1 O1B 6 25 6 0 96.514 99.311 -2.797 0.309 1.769 O2 P1 #1 N1 32 25 39 0 109.726 99.255 10.471 3.576 1.605 O2 P1 #1 O1B 32 25 6 0 118.034 109.688 8.346 2.159 1.501 N1 P1 #1 O1B 39 25 6 0 106.574 97.314 9.260 2.843 1.617 P1 O1 #2 C1 25 6 2 0 108.759 120.078 -11.319 3.106 1.025 P1 N1 #4 N2 25 39 65 0 121.404 118.135 3.269 0.216 0.944 P1 N1 #4 C4 25 39 63 0 129.875 134.561 -4.686 0.332 0.667 N2 N1 #4 C4 65 39 63 0 108.720 112.087 -3.367 0.327 1.284 N1 N2 #5 C3 39 65 64 0 102.073 101.550 0.523 0.010 1.738 C3 N3 #6 C4 64 66 63 0 102.842 103.779 -0.937 0.023 1.206 O1 C1 #7 C2 6 2 1 0 116.640 115.518 1.122 0.032 1.160 O1 C1 #7 C1B 6 2 2 0 112.981 121.267 -8.286 1.778 1.117 C2 C1 #7 C1B 1 2 2 0 130.378 122.141 8.237 0.942 0.672 C1 C2 #8 H11 2 1 5 0 110.135 110.292 -0.157 0.000 0.632 C1 C2 #8 H12 2 1 5 0 112.431 110.292 2.139 0.062 0.632 C1 C2 #8 H13 2 1 5 0 110.149 110.292 -0.143 0.000 0.632 H11 C2 #8 H12 5 1 5 0 107.855 108.836 -0.981 0.011 0.516 H11 C2 #8 H13 5 1 5 0 108.286 108.836 -0.550 0.003 0.516 H12 C2 #8 H13 5 1 5 0 107.856 108.836 -0.980 0.011 0.516 N2 C3 #9 N3 65 64 66 0 115.597 115.369 0.228 0.001 1.055 N2 C3 #9 H3 65 64 5 0 121.286 118.412 2.874 0.118 0.664 N3 C3 #9 H3 66 64 5 0 123.117 120.478 2.639 0.105 0.699 N1 C4 #10 N3 39 63 66 0 110.767 110.865 -0.098 0.000 1.012 N1 C4 #10 H4 39 63 5 0 122.024 121.127 0.897 0.011 0.617 N3 C4 #10 H4 66 63 5 0 127.210 125.134 2.076 0.060 0.643 P1 O1B #16 C1B 25 6 2 0 108.759 120.078 -11.319 3.106 1.025 C1 C1B #17 O1B 2 2 6 0 112.981 121.267 -8.286 1.778 1.117 C1 C1B #17 C2B 2 2 1 0 130.378 122.141 8.237 0.942 0.672 O1B C1B #17 C2B 6 2 1 0 116.640 115.518 1.122 0.032 1.160 C1B C2B #18 H11B 2 1 5 0 110.138 110.292 -0.154 0.000 0.632 C1B C2B #18 H12B 2 1 5 0 112.431 110.292 2.139 0.062 0.632 C1B C2B #18 H13B 2 1 5 0 110.142 110.292 -0.150 0.000 0.632 H11B C2B #18 H12B 5 1 5 0 107.859 108.836 -0.977 0.011 0.516 H11B C2B #18 H13B 5 1 5 0 108.281 108.836 -0.555 0.003 0.516 H12B C2B #18 H13B 5 1 5 0 107.860 108.836 -0.976 0.011 0.516 TOTAL ANGLE STRAIN ENERGY = 26.9851 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 118.034 8.346 0.006 0.035 0.300 O2 P1 #1 O1 32 25 6 0 118.034 8.346 -0.011 -0.069 0.300 O1 P1 #1 N1 6 25 39 0 106.574 9.260 0.006 0.039 0.300 N1 P1 #1 O1 39 25 6 0 106.574 9.260 0.006 0.043 0.300 O1 P1 #1 O1B 6 25 6 0 96.514 -2.797 0.006 -0.012 0.300 O1B P1 #1 O1 6 25 6 0 96.514 -2.797 0.006 -0.012 0.300 O2 P1 #1 N1 32 25 39 0 109.726 10.471 -0.011 -0.087 0.300 N1 P1 #1 O2 39 25 32 0 109.726 10.471 0.006 0.048 0.300 O2 P1 #1 O1B 32 25 6 0 118.034 8.346 -0.011 -0.069 0.300 O1B P1 #1 O2 6 25 32 0 118.034 8.346 0.006 0.035 0.300 N1 P1 #1 O1B 39 25 6 0 106.574 9.260 0.006 0.043 0.300 O1B P1 #1 N1 6 25 39 0 106.574 9.260 0.006 0.039 0.300 P1 O1 #2 C1 25 6 2 0 108.759 -11.319 0.006 -0.080 0.500 C1 O1 #2 P1 2 6 25 0 108.759 -11.319 0.035 -0.300 0.300 P1 N1 #4 N2 25 39 65 0 121.404 3.269 0.006 0.025 0.500 N2 N1 #4 P1 65 39 25 0 121.404 3.269 0.030 0.075 0.300 P1 N1 #4 C4 25 39 63 0 129.875 -4.686 0.006 -0.036 0.500 C4 N1 #4 P1 63 39 25 0 129.875 -4.686 0.011 -0.038 0.300 N2 N1 #4 C4 65 39 63 0 108.720 -3.367 0.030 -0.130 0.506 C4 N1 #4 N2 63 39 65 0 108.720 -3.367 0.011 -0.068 0.741 N1 N2 #5 C3 39 65 64 0 102.073 0.523 0.030 0.021 0.528 C3 N2 #5 N1 64 65 39 0 102.073 0.523 -0.002 -0.001 0.644 C3 N3 #6 C4 64 66 63 0 102.842 -0.937 -0.008 -0.003 -0.173 C4 N3 #6 C3 63 66 64 0 102.842 -0.937 -0.002 0.001 0.213 O1 C1 #7 C2 6 2 1 0 116.640 1.122 0.035 0.030 0.300 C2 C1 #7 O1 1 2 6 0 116.640 1.122 0.003 0.002 0.300 O1 C1 #7 C1B 6 2 2 0 112.981 -8.286 0.035 -0.422 0.576 C1B C1 #7 O1 2 2 6 0 112.981 -8.286 0.008 -0.020 0.118 C2 C1 #7 C1B 1 2 2 0 130.378 8.237 0.003 0.012 0.203 C1B C1 #7 C2 2 2 1 0 130.378 8.237 0.008 0.035 0.207 C1 C2 #8 H11 2 1 5 0 110.135 -0.157 0.003 0.000 0.234 H11 C2 #8 C1 5 1 2 0 110.135 -0.157 0.002 0.000 0.088 C1 C2 #8 H12 2 1 5 0 112.431 2.139 0.003 0.004 0.234 H12 C2 #8 C1 5 1 2 0 112.431 2.139 0.000 0.000 0.088 C1 C2 #8 H13 2 1 5 0 110.149 -0.143 0.003 0.000 0.234 H13 C2 #8 C1 5 1 2 0 110.149 -0.143 0.001 0.000 0.088 H11 C2 #8 H12 5 1 5 0 107.855 -0.981 0.002 0.000 0.115 H12 C2 #8 H11 5 1 5 0 107.855 -0.981 0.000 0.000 0.115 H11 C2 #8 H13 5 1 5 0 108.286 -0.550 0.002 0.000 0.115 H13 C2 #8 H11 5 1 5 0 108.286 -0.550 0.001 0.000 0.115 H12 C2 #8 H13 5 1 5 0 107.856 -0.980 0.000 0.000 0.115 H13 C2 #8 H12 5 1 5 0 107.856 -0.980 0.001 0.000 0.115 N2 C3 #9 N3 65 64 66 0 115.597 0.228 -0.002 0.000 0.406 N3 C3 #9 N2 66 64 65 0 115.597 0.228 -0.008 0.000 0.066 N2 C3 #9 H3 65 64 5 0 121.286 2.874 -0.002 -0.005 0.436 H3 C3 #9 N2 5 64 65 0 121.286 2.874 0.003 0.001 0.051 N3 C3 #9 H3 66 64 5 0 123.117 2.639 -0.008 -0.023 0.452 H3 C3 #9 N3 5 64 66 0 123.117 2.639 0.003 0.002 0.113 N1 C4 #10 N3 39 63 66 0 110.767 -0.098 0.011 -0.001 0.436 N3 C4 #10 N1 66 63 39 0 110.767 -0.098 -0.002 0.000 0.525 N1 C4 #10 H4 39 63 5 0 122.024 0.897 0.011 0.016 0.654 H4 C4 #10 N1 5 63 39 0 122.024 0.897 0.002 0.000 0.009 N3 C4 #10 H4 66 63 5 0 127.210 2.076 -0.002 -0.004 0.464 H4 C4 #10 N3 5 63 66 0 127.210 2.076 0.002 0.001 0.110 P1 O1B #16 C1B 25 6 2 0 108.759 -11.319 0.006 -0.080 0.500 C1B O1B #16 P1 2 6 25 0 108.759 -11.319 0.035 -0.300 0.300 C1 C1B #17 O1B 2 2 6 0 112.981 -8.286 0.008 -0.020 0.118 O1B C1B #17 C1 6 2 2 0 112.981 -8.286 0.035 -0.422 0.576 C1 C1B #17 C2B 2 2 1 0 130.378 8.237 0.008 0.035 0.207 C2B C1B #17 C1 1 2 2 0 130.378 8.237 0.003 0.012 0.203 O1B C1B #17 C2B 6 2 1 0 116.640 1.122 0.035 0.030 0.300 C2B C1B #17 O1B 1 2 6 0 116.640 1.122 0.003 0.002 0.300 C1B C2B #18 H11B 2 1 5 0 110.138 -0.154 0.003 0.000 0.234 H11B C2B #18 C1B 5 1 2 0 110.138 -0.154 0.002 0.000 0.088 C1B C2B #18 H12B 2 1 5 0 112.431 2.139 0.003 0.004 0.234 H12B C2B #18 C1B 5 1 2 0 112.431 2.139 0.000 0.000 0.088 C1B C2B #18 H13B 2 1 5 0 110.142 -0.150 0.003 0.000 0.234 H13B C2B #18 C1B 5 1 2 0 110.142 -0.150 0.002 0.000 0.088 H11B C2B #18 H12B 5 1 5 0 107.859 -0.977 0.002 0.000 0.115 H12B C2B #18 H11B 5 1 5 0 107.859 -0.977 0.000 0.000 0.115 H11B C2B #18 H13B 5 1 5 0 108.281 -0.555 0.002 0.000 0.115 H13B C2B #18 H11B 5 1 5 0 108.281 -0.555 0.002 0.000 0.115 H12B C2B #18 H13B 5 1 5 0 107.860 -0.976 0.000 0.000 0.115 H13B C2B #18 H12B 5 1 5 0 107.860 -0.976 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.6157 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 N2 C4 #10 25 39 65 63 0.000 0.000 0.020 P1 N1 C4 N2 #5 25 39 63 65 0.000 0.000 0.020 N2 N1 C4 P1 #1 65 39 63 25 0.000 0.000 0.020 O1 C1 C2 C1B #17 6 2 1 2 -0.218 0.000 0.020 O1 C1 C1B C2 #8 6 2 2 1 0.211 0.000 0.020 C2 C1 C1B O1 #2 1 2 2 6 -0.255 0.000 0.020 N2 C3 N3 H3 #14 65 64 66 5 0.000 0.000 0.094 N2 C3 H3 N3 #6 65 64 5 66 0.000 0.000 0.094 N3 C3 H3 N2 #5 66 64 5 65 0.000 0.000 0.094 N1 C4 N3 H4 #15 39 63 66 5 0.000 0.000 0.068 N1 C4 H4 N3 #6 39 63 5 66 0.000 0.000 0.068 N3 C4 H4 N1 #4 66 63 5 39 0.000 0.000 0.068 C1 C1B O1B C2B #18 2 2 6 1 0.211 0.000 0.020 C1 C1B C2B O1B #16 2 2 1 6 -0.255 0.000 0.020 O1B C1B C2B C1 #7 6 2 1 2 0.218 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0001 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O1 #2 C1 #7 C2 25 6 2 1 0 -179.312 0.000 0.000 3.100 0.000 P1 O1 #2 C1 #7 C1B 25 6 2 2 0 0.452 0.000 0.000 3.100 0.000 P1 N1 #4 N2 #5 C3 25 39 65 64 0 180.000 0.000 0.000 4.000 0.000 P1 N1 #4 C4 #10 N3 25 39 63 66 0 180.000 0.000 0.000 4.000 0.000 P1 N1 #4 C4 #10 H4 25 39 63 5 0 0.000 0.000 0.000 4.000 0.000 P1 O1B #16 C1B #17 C1 25 6 2 2 0 -0.452 0.000 0.000 3.100 0.000 P1 O1B #16 C1B #17 C2B 25 6 2 1 0 179.312 0.000 0.000 3.100 0.000 O1 P1 #1 N1 #4 N2 6 25 39 65 0 -51.122 0.000 0.000 0.000 0.000 O1 P1 #1 N1 #4 C4 6 25 39 63 0 128.878 0.000 0.000 0.000 0.000 O1 P1 #1 O1B #16 C1B 6 25 6 2 0 0.625 0.650 0.000 0.000 0.650 O1 C1 #7 C2 #8 H11 6 2 1 5 0 59.469 0.000 0.000 0.000 0.000 O1 C1 #7 C2 #8 H12 6 2 1 5 0 179.778 0.000 0.000 0.000 0.000 O1 C1 #7 C2 #8 H13 6 2 1 5 0 -59.904 0.000 0.000 0.000 0.000 O1 C1 #7 C1B #17 O1B 6 2 2 6 0 0.000 0.000 0.000 12.000 0.000 O1 C1 #7 C1B #17 C2B 6 2 2 1 0 -179.723 0.000 0.000 12.000 0.000 O2 P1 #1 O1 #2 C1 32 25 6 2 0 -127.261 0.627 0.000 0.000 0.650 O2 P1 #1 N1 #4 N2 32 25 39 65 0 180.000 0.000 0.000 0.000 0.000 O2 P1 #1 N1 #4 C4 32 25 39 63 0 0.000 0.000 0.000 0.000 0.000 O2 P1 #1 O1B #16 C1B 32 25 6 2 0 127.261 0.627 0.000 0.000 0.650 N1 P1 #1 O1 #2 C1 39 25 6 2 0 108.859 0.596 0.000 0.000 0.650 N1 P1 #1 O1B #16 C1B 39 25 6 2 0 -108.859 0.596 0.000 0.000 0.650 N1 N2 #5 C3 #9 N3 39 65 64 66 0 0.000 0.000 0.000 7.000 0.000 N1 N2 #5 C3 #9 H3 39 65 64 5 0 180.000 0.000 0.000 7.000 0.000 N1 C4 #10 N3 #6 C3 39 63 66 64 0 0.000 0.000 0.000 7.000 0.000 N2 N1 #4 P1 #1 O1B 65 39 25 6 0 51.122 0.000 0.000 0.000 0.000 N2 N1 #4 C4 #10 N3 65 39 63 66 0 0.000 0.000 0.000 4.000 0.000 N2 N1 #4 C4 #10 H4 65 39 63 5 0 180.000 0.000 0.000 4.000 0.000 N2 C3 #9 N3 #6 C4 65 64 66 63 0 0.000 0.000 0.000 7.000 0.000 C1 O1 #2 P1 #1 O1B 2 6 25 6 0 -0.625 0.650 0.000 0.000 0.650 C1 C1B #17 C2B #18 H11B 2 2 1 5 0 120.252 -0.717 0.501 -0.410 -0.535 C1 C1B #17 C2B #18 H12B 2 2 1 5 0 -0.063 -0.034 0.501 -0.410 -0.535 C1 C1B #17 C2B #18 H13B 2 2 1 5 0 -120.383 -0.716 0.501 -0.410 -0.535 C2 C1 #7 C1B #17 O1B 1 2 2 6 0 179.723 0.000 0.000 12.000 0.000 C2 C1 #7 C1B #17 C2B 1 2 2 1 0 0.000 -0.403 -0.403 12.000 0.000 C3 N2 #5 N1 #4 C4 64 65 39 63 0 0.000 0.000 0.000 4.000 0.000 C3 N3 #6 C4 #10 H4 64 66 63 5 0 180.000 0.000 0.000 7.000 0.000 C4 N1 #4 P1 #1 O1B 63 39 25 6 0 -128.878 0.000 0.000 0.000 0.000 C4 N3 #6 C3 #9 H3 63 66 64 5 0 180.000 0.000 0.000 7.000 0.000 H11 C2 #8 C1 #7 C1B 5 1 2 2 0 -120.245 -0.717 0.501 -0.410 -0.535 H12 C2 #8 C1 #7 C1B 5 1 2 2 0 0.063 -0.034 0.501 -0.410 -0.535 H13 C2 #8 C1 #7 C1B 5 1 2 2 0 120.382 -0.716 0.501 -0.410 -0.535 O1B C1B #17 C2B #18 H11B 6 2 1 5 0 -59.462 0.000 0.000 0.000 0.000 O1B C1B #17 C2B #18 H12B 6 2 1 5 0 -179.778 0.000 0.000 0.000 0.000 O1B C1B #17 C2B #18 H13B 6 2 1 5 0 59.902 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.4108 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 81.853 1.535 12.578 -11.044 83.252 -2.934 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #5 O1 #2 3.117 0.189 0.656 -0.467 19.337 3.742 0.071 N2 #5 O2 #3 3.883 -0.069 0.049 -0.118 31.333 3.767 0.072 N3 #6 P1 #1 3.854 -0.126 0.075 -0.201 -48.991 3.679 0.136 C1 #7 O2 #3 3.670 -0.045 0.165 -0.210 2.883 3.955 0.064 C1 #7 N1 #4 3.516 0.077 0.448 -0.372 -1.948 4.095 0.069 C1 #7 N2 #5 3.609 -0.001 0.289 -0.290 3.945 4.055 0.068 C2 #8 P1 #1 3.877 -0.130 0.117 -0.247 11.906 3.842 0.131 C3 #9 P1 #1 3.726 -0.093 0.300 -0.393 32.795 3.995 0.125 C3 #9 O1 #2 4.305 -0.050 0.020 -0.070 -9.709 3.936 0.063 C4 #10 O1 #2 3.851 -0.062 0.083 -0.145 -0.811 3.936 0.063 C4 #10 O2 #3 3.090 0.562 1.200 -0.638 -2.027 3.955 0.064 H11 #11 O1 #2 2.746 0.114 0.358 -0.245 0.000 3.325 0.035 H12 #12 O1 #2 3.401 -0.034 0.026 -0.061 0.000 3.325 0.035 H13 #13 O1 #2 2.749 0.111 0.354 -0.243 0.000 3.325 0.035 H3 #14 N1 #4 3.145 0.023 0.168 -0.145 5.303 3.633 0.028 H3 #14 C4 #10 3.133 0.079 0.249 -0.170 0.428 3.793 0.025 H4 #15 P1 #1 3.050 0.008 0.279 -0.270 16.371 3.449 0.061 H4 #15 O2 #3 2.815 0.085 0.306 -0.221 -12.171 3.368 0.034 H4 #15 N2 #5 3.256 -0.015 0.092 -0.107 -7.986 3.563 0.030 H4 #15 C3 #9 3.152 0.069 0.233 -0.164 4.270 3.793 0.025 O1B #16 N2 #5 3.117 0.189 0.656 -0.467 19.337 3.742 0.071 O1B #16 C2 #8 3.746 -0.068 0.074 -0.142 -3.155 3.771 0.068 O1B #16 C3 #9 4.305 -0.050 0.020 -0.070 -9.709 3.936 0.063 O1B #16 C4 #10 3.851 -0.062 0.083 -0.145 -0.811 3.936 0.063 C1B #17 O2 #3 3.670 -0.045 0.165 -0.210 2.883 3.955 0.064 C1B #17 N1 #4 3.516 0.077 0.448 -0.372 -1.948 4.095 0.069 C1B #17 N2 #5 3.609 -0.001 0.289 -0.290 3.945 4.055 0.068 C1B #17 H11 #11 3.258 0.027 0.159 -0.132 0.000 3.793 0.025 C1B #17 H12 #12 2.771 0.533 0.908 -0.375 0.000 3.793 0.025 C1B #17 H13 #13 3.259 0.027 0.159 -0.132 0.000 3.793 0.025 C2B #18 P1 #1 3.877 -0.130 0.117 -0.247 11.906 3.842 0.131 C2B #18 O1 #2 3.746 -0.068 0.074 -0.142 -3.155 3.771 0.068 C2B #18 C2 #8 3.265 0.201 0.659 -0.458 1.435 3.938 0.068 C2B #18 H12 #12 2.931 0.120 0.333 -0.213 0.000 3.599 0.028 H11B #19 C1 #7 3.258 0.027 0.159 -0.132 0.000 3.793 0.025 H11B #19 O1B #16 2.746 0.114 0.358 -0.245 0.000 3.325 0.035 H12B #20 C1 #7 2.771 0.533 0.908 -0.375 0.000 3.793 0.025 H12B #20 C2 #8 2.931 0.120 0.333 -0.213 0.000 3.599 0.028 H12B #20 H12 #12 2.266 0.266 0.515 -0.249 0.000 2.970 0.022 H12B #20 O1B #16 3.401 -0.034 0.026 -0.061 0.000 3.325 0.035 H13B #21 C1 #7 3.259 0.027 0.159 -0.132 0.000 3.793 0.025 H13B #21 O1B #16 2.749 0.111 0.354 -0.243 0.000 3.325 0.035 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,5-DIMETHYL-2-(TETRAMETHYLGUANIDYL)-2-OXO-1,3,2-DIOXAPHOSP 981051419 New Structure Name/Conformational Index: PHOSLB10 RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 2 PI PAIR ON O OR S 3 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO3 O1 #2 OPO2 O2 #3 OPO2 O3 #4 OP N1 #5 N=C N2 #6 NC=N N3 #7 NC=N C1 #8 C=C C2 #9 C=C C3 #10 CR C4 #11 CR C5 #12 CGD C6 #13 CR C7 #14 CR C8 #15 CR C9 #16 CR H31 #17 HC H32 #18 HC H33 #19 HC H41 #20 HC H42 #21 HC H43 #22 HC H62 #23 HC H63 #24 HC H71 #25 HC H72 #26 HC H73 #27 HC H81 #28 HC H82 #29 HC H83 #30 HC H91 #31 HC H92 #32 HC H93 #33 HC H2 #34 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 6 O2 #3 6 O3 #4 32 N1 #5 9 N2 #6 40 N3 #7 40 C1 #8 2 C2 #9 2 C3 #10 1 C4 #11 1 C5 #12 3 C6 #13 1 C7 #14 1 C8 #15 1 C9 #16 1 H31 #17 5 H32 #18 5 H33 #19 5 H41 #20 5 H42 #21 5 H43 #22 5 H62 #23 5 H63 #24 5 H71 #25 5 H72 #26 5 H73 #27 5 H81 #28 5 H82 #29 5 H83 #30 5 H91 #31 5 H92 #32 5 H93 #33 5 H2 #34 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 H31 #17 0.000 H32 #18 0.000 H33 #19 0.000 H41 #20 0.000 H42 #21 0.000 H43 #22 0.000 H62 #23 0.000 H63 #24 0.000 H71 #25 0.000 H72 #26 0.000 H73 #27 0.000 H81 #28 0.000 H82 #29 0.000 H83 #30 0.000 H91 #31 0.000 H92 #32 0.000 H93 #33 0.000 H2 #34 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.560 O1 #2 -0.348 O2 #3 -0.348 O3 #4 -0.700 N1 #5 -0.768 N2 #6 -0.788 N3 #7 -0.788 C1 #8 -0.061 C2 #9 -0.061 C3 #10 0.138 C4 #11 0.138 C5 #12 0.550 C6 #13 0.369 C7 #14 0.369 C8 #15 0.369 C9 #16 0.369 H31 #17 0.000 H32 #18 0.000 H33 #19 0.000 H41 #20 0.000 H42 #21 0.000 H43 #22 0.000 H62 #23 0.000 H63 #24 0.000 H71 #25 0.000 H72 #26 0.000 H73 #27 0.000 H81 #28 0.000 H82 #29 0.000 H83 #30 0.000 H91 #31 0.000 H92 #32 0.000 H93 #33 0.000 H2 #34 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -92.64079 Bond Stretching 1.82045 Angle Bending 17.08797 Out-of-Plane Bending -0.44283 Stretch-Bend -2.14020 Bond Torsion Rotatable Bonds 12.48364 Ring Bonds 3.38898 Total Torsion 15.87262 Nonbonded vdW Repulsion 43.53144 vdW Attraction -29.46032 Net vdW 14.07111 Electrostatic -138.90991 RMS gradient = 3.46E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 6 0 1.650 1.630 0.020 0.150 5.243 P1 #1 O2 #3 25 6 0 1.650 1.630 0.020 0.144 5.243 P1 #1 O3 #4 25 32 0 1.504 1.510 -0.006 0.022 8.296 P1 #1 N1 #5 25 9 0 1.591 1.619 -0.028 0.326 5.379 O1 #2 C1 #8 6 2 0 1.403 1.373 0.030 0.335 5.520 O2 #3 C2 #9 6 2 0 1.403 1.373 0.030 0.338 5.520 N1 #5 C5 #12 9 3 0 1.289 1.290 -0.001 0.000 10.077 N2 #6 C5 #12 40 3 0 1.378 1.370 0.008 0.025 6.110 N2 #6 C6 #13 40 1 0 1.458 1.446 0.012 0.046 4.922 N2 #6 C7 #14 40 1 0 1.464 1.446 0.018 0.109 4.922 N3 #7 C5 #12 40 3 0 1.389 1.370 0.019 0.152 6.110 N3 #7 C8 #15 40 1 0 1.461 1.446 0.015 0.078 4.922 N3 #7 C9 #16 40 1 0 1.460 1.446 0.014 0.066 4.922 C1 #8 C2 #9 2 2 0 1.336 1.333 0.003 0.008 9.505 C1 #8 C3 #10 2 1 0 1.484 1.482 0.002 0.001 4.539 C2 #9 C4 #11 2 1 0 1.484 1.482 0.002 0.001 4.539 C3 #10 H31 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #10 H32 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #10 H33 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #11 H41 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #11 H42 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #11 H43 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #13 H62 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #13 H63 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #13 H2 #34 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #14 H71 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #14 H72 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #14 H73 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #15 H81 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #15 H82 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #15 H83 #30 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #16 H91 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #16 H92 #32 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #16 H93 #33 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 1.8204 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 6 0 94.109 99.311 -5.202 1.087 1.769 O1 P1 #1 O3 6 25 32 0 112.198 109.688 2.510 0.204 1.501 O1 P1 #1 N1 6 25 9 0 108.255 105.407 2.848 0.245 1.403 O2 P1 #1 O3 6 25 32 0 111.632 109.688 1.944 0.123 1.501 O2 P1 #1 N1 6 25 9 0 107.327 105.407 1.920 0.112 1.403 O3 P1 #1 N1 32 25 9 0 120.128 114.493 5.635 0.824 1.232 P1 O1 #2 C1 25 6 2 0 110.315 120.078 -9.763 2.288 1.025 P1 O2 #3 C2 25 6 2 0 110.322 120.078 -9.756 2.285 1.025 P1 N1 #5 C5 25 9 3 0 128.015 119.927 8.088 1.181 0.873 C5 N2 #6 C6 3 40 1 0 120.481 118.319 2.162 0.102 1.007 C5 N2 #6 C7 3 40 1 0 117.019 118.319 -1.300 0.038 1.007 C6 N2 #6 C7 1 40 1 0 113.710 113.703 0.007 0.000 1.064 C5 N3 #7 C8 3 40 1 0 118.907 118.319 0.588 0.008 1.007 C5 N3 #7 C9 3 40 1 0 121.408 118.319 3.089 0.206 1.007 C8 N3 #7 C9 1 40 1 0 114.606 113.703 0.903 0.019 1.064 O1 C1 #8 C2 6 2 2 0 112.624 121.267 -8.643 1.940 1.117 O1 C1 #8 C3 6 2 1 0 116.802 115.518 1.284 0.042 1.160 C2 C1 #8 C3 2 2 1 0 130.574 122.141 8.433 0.986 0.672 O2 C2 #9 C1 6 2 2 0 112.624 121.267 -8.643 1.940 1.117 O2 C2 #9 C4 6 2 1 0 116.746 115.518 1.228 0.038 1.160 C1 C2 #9 C4 2 2 1 0 130.630 122.141 8.489 0.999 0.672 C1 C3 #10 H31 2 1 5 0 110.160 110.292 -0.132 0.000 0.632 C1 C3 #10 H32 2 1 5 0 110.171 110.292 -0.121 0.000 0.632 C1 C3 #10 H33 2 1 5 0 112.409 110.292 2.117 0.061 0.632 H31 C3 #10 H32 5 1 5 0 108.265 108.836 -0.571 0.004 0.516 H31 C3 #10 H33 5 1 5 0 107.853 108.836 -0.983 0.011 0.516 H32 C3 #10 H33 5 1 5 0 107.852 108.836 -0.984 0.011 0.516 C2 C4 #11 H41 2 1 5 0 112.388 110.292 2.096 0.060 0.632 C2 C4 #11 H42 2 1 5 0 110.175 110.292 -0.117 0.000 0.632 C2 C4 #11 H43 2 1 5 0 110.164 110.292 -0.128 0.000 0.632 H41 C4 #11 H42 5 1 5 0 107.856 108.836 -0.980 0.011 0.516 H41 C4 #11 H43 5 1 5 0 107.846 108.836 -0.990 0.011 0.516 H42 C4 #11 H43 5 1 5 0 108.281 108.836 -0.555 0.003 0.516 N1 C5 #12 N2 9 3 40 0 127.297 128.078 -0.781 0.011 0.844 N1 C5 #12 N3 9 3 40 0 119.955 128.078 -8.123 1.290 0.844 N2 C5 #12 N3 40 3 40 0 112.737 117.002 -4.265 0.471 1.146 N2 C6 #13 H62 40 1 5 0 109.877 109.870 0.007 0.000 0.719 N2 C6 #13 H63 40 1 5 0 111.702 109.870 1.832 0.052 0.719 N2 C6 #13 H2 40 1 5 0 110.857 109.870 0.987 0.015 0.719 H62 C6 #13 H63 5 1 5 0 107.981 108.836 -0.855 0.008 0.516 H62 C6 #13 H2 5 1 5 0 107.268 108.836 -1.568 0.028 0.516 H63 C6 #13 H2 5 1 5 0 109.012 108.836 0.176 0.000 0.516 N2 C7 #14 H71 40 1 5 0 111.166 109.870 1.296 0.026 0.719 N2 C7 #14 H72 40 1 5 0 110.329 109.870 0.459 0.003 0.719 N2 C7 #14 H73 40 1 5 0 111.009 109.870 1.139 0.020 0.719 H71 C7 #14 H72 5 1 5 0 108.451 108.836 -0.385 0.002 0.516 H71 C7 #14 H73 5 1 5 0 108.342 108.836 -0.494 0.003 0.516 H72 C7 #14 H73 5 1 5 0 107.421 108.836 -1.415 0.023 0.516 N3 C8 #15 H81 40 1 5 0 110.425 109.870 0.555 0.005 0.719 N3 C8 #15 H82 40 1 5 0 111.272 109.870 1.402 0.031 0.719 N3 C8 #15 H83 40 1 5 0 111.197 109.870 1.327 0.027 0.719 H81 C8 #15 H82 5 1 5 0 108.357 108.836 -0.479 0.003 0.516 H81 C8 #15 H83 5 1 5 0 108.944 108.836 0.108 0.000 0.516 H82 C8 #15 H83 5 1 5 0 106.515 108.836 -2.321 0.062 0.516 N3 C9 #16 H91 40 1 5 0 111.510 109.870 1.640 0.042 0.719 N3 C9 #16 H92 40 1 5 0 111.551 109.870 1.681 0.044 0.719 N3 C9 #16 H93 40 1 5 0 110.364 109.870 0.494 0.004 0.719 H91 C9 #16 H92 5 1 5 0 106.351 108.836 -2.485 0.071 0.516 H91 C9 #16 H93 5 1 5 0 108.997 108.836 0.161 0.000 0.516 H92 C9 #16 H93 5 1 5 0 107.909 108.836 -0.927 0.010 0.516 TOTAL ANGLE STRAIN ENERGY = 17.0880 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 6 0 94.109 -5.202 0.020 -0.080 0.300 O2 P1 #1 O1 6 25 6 0 94.109 -5.202 0.020 -0.078 0.300 O1 P1 #1 O3 6 25 32 0 112.198 2.510 0.020 0.038 0.300 O3 P1 #1 O1 32 25 6 0 112.198 2.510 -0.006 -0.011 0.300 O1 P1 #1 N1 6 25 9 0 108.255 2.848 0.020 0.044 0.300 N1 P1 #1 O1 9 25 6 0 108.255 2.848 -0.028 -0.061 0.300 O2 P1 #1 O3 6 25 32 0 111.632 1.944 0.020 0.029 0.300 O3 P1 #1 O2 32 25 6 0 111.632 1.944 -0.006 -0.009 0.300 O2 P1 #1 N1 6 25 9 0 107.327 1.920 0.020 0.029 0.300 N1 P1 #1 O2 9 25 6 0 107.327 1.920 -0.028 -0.041 0.300 O3 P1 #1 N1 32 25 9 0 120.128 5.635 -0.006 -0.026 0.300 N1 P1 #1 O3 9 25 32 0 120.128 5.635 -0.028 -0.120 0.300 P1 O1 #2 C1 25 6 2 0 110.315 -9.763 0.020 -0.249 0.500 C1 O1 #2 P1 2 6 25 0 110.315 -9.763 0.030 -0.220 0.300 P1 O2 #3 C2 25 6 2 0 110.322 -9.756 0.020 -0.244 0.500 C2 O2 #3 P1 2 6 25 0 110.322 -9.756 0.030 -0.221 0.300 P1 N1 #5 C5 25 9 3 0 128.015 8.088 -0.028 -0.286 0.500 C5 N1 #5 P1 3 9 25 0 128.015 8.088 -0.001 -0.004 0.300 C5 N2 #6 C6 3 40 1 0 120.481 2.162 0.008 0.012 0.300 C6 N2 #6 C5 1 40 3 0 120.481 2.162 0.012 0.019 0.300 C5 N2 #6 C7 3 40 1 0 117.019 -1.300 0.008 -0.007 0.300 C7 N2 #6 C5 1 40 3 0 117.019 -1.300 0.018 -0.017 0.300 C6 N2 #6 C7 1 40 1 0 113.710 0.007 0.012 0.000 0.300 C7 N2 #6 C6 1 40 1 0 113.710 0.007 0.018 0.000 0.300 C5 N3 #7 C8 3 40 1 0 118.907 0.588 0.019 0.008 0.300 C8 N3 #7 C5 1 40 3 0 118.907 0.588 0.015 0.007 0.300 C5 N3 #7 C9 3 40 1 0 121.408 3.089 0.019 0.044 0.300 C9 N3 #7 C5 1 40 3 0 121.408 3.089 0.014 0.032 0.300 C8 N3 #7 C9 1 40 1 0 114.606 0.903 0.015 0.010 0.300 C9 N3 #7 C8 1 40 1 0 114.606 0.903 0.014 0.009 0.300 O1 C1 #8 C2 6 2 2 0 112.624 -8.643 0.030 -0.374 0.576 C2 C1 #8 O1 2 2 6 0 112.624 -8.643 0.003 -0.009 0.118 O1 C1 #8 C3 6 2 1 0 116.802 1.284 0.030 0.029 0.300 C3 C1 #8 O1 1 2 6 0 116.802 1.284 0.002 0.002 0.300 C2 C1 #8 C3 2 2 1 0 130.574 8.433 0.003 0.015 0.207 C3 C1 #8 C2 1 2 2 0 130.574 8.433 0.002 0.007 0.203 O2 C2 #9 C1 6 2 2 0 112.624 -8.643 0.030 -0.376 0.576 C1 C2 #9 O2 2 2 6 0 112.624 -8.643 0.003 -0.009 0.118 O2 C2 #9 C4 6 2 1 0 116.746 1.228 0.030 0.028 0.300 C4 C2 #9 O2 1 2 6 0 116.746 1.228 0.002 0.002 0.300 C1 C2 #9 C4 2 2 1 0 130.630 8.489 0.003 0.015 0.207 C4 C2 #9 C1 1 2 2 0 130.630 8.489 0.002 0.007 0.203 C1 C3 #10 H31 2 1 5 0 110.160 -0.132 0.002 0.000 0.234 H31 C3 #10 C1 5 1 2 0 110.160 -0.132 0.002 0.000 0.088 C1 C3 #10 H32 2 1 5 0 110.171 -0.121 0.002 0.000 0.234 H32 C3 #10 C1 5 1 2 0 110.171 -0.121 0.002 0.000 0.088 C1 C3 #10 H33 2 1 5 0 112.409 2.117 0.002 0.002 0.234 H33 C3 #10 C1 5 1 2 0 112.409 2.117 0.000 0.000 0.088 H31 C3 #10 H32 5 1 5 0 108.265 -0.571 0.002 0.000 0.115 H32 C3 #10 H31 5 1 5 0 108.265 -0.571 0.002 0.000 0.115 H31 C3 #10 H33 5 1 5 0 107.853 -0.983 0.002 0.000 0.115 H33 C3 #10 H31 5 1 5 0 107.853 -0.983 0.000 0.000 0.115 H32 C3 #10 H33 5 1 5 0 107.852 -0.984 0.002 0.000 0.115 H33 C3 #10 H32 5 1 5 0 107.852 -0.984 0.000 0.000 0.115 C2 C4 #11 H41 2 1 5 0 112.388 2.096 0.002 0.002 0.234 H41 C4 #11 C2 5 1 2 0 112.388 2.096 0.000 0.000 0.088 C2 C4 #11 H42 2 1 5 0 110.175 -0.117 0.002 0.000 0.234 H42 C4 #11 C2 5 1 2 0 110.175 -0.117 0.001 0.000 0.088 C2 C4 #11 H43 2 1 5 0 110.164 -0.128 0.002 0.000 0.234 H43 C4 #11 C2 5 1 2 0 110.164 -0.128 0.002 0.000 0.088 H41 C4 #11 H42 5 1 5 0 107.856 -0.980 0.000 0.000 0.115 H42 C4 #11 H41 5 1 5 0 107.856 -0.980 0.001 0.000 0.115 H41 C4 #11 H43 5 1 5 0 107.846 -0.990 0.000 0.000 0.115 H43 C4 #11 H41 5 1 5 0 107.846 -0.990 0.002 0.000 0.115 H42 C4 #11 H43 5 1 5 0 108.281 -0.555 0.001 0.000 0.115 H43 C4 #11 H42 5 1 5 0 108.281 -0.555 0.002 0.000 0.115 N1 C5 #12 N2 9 3 40 0 127.297 -0.781 -0.001 0.001 0.680 N2 C5 #12 N1 40 3 9 0 127.297 -0.781 0.008 -0.004 0.260 N1 C5 #12 N3 9 3 40 0 119.955 -8.123 -0.001 0.009 0.680 N3 C5 #12 N1 40 3 9 0 119.955 -8.123 0.019 -0.101 0.260 N2 C5 #12 N3 40 3 40 0 112.737 -4.265 0.008 -0.039 0.482 N3 C5 #12 N2 40 3 40 0 112.737 -4.265 0.019 -0.098 0.482 N2 C6 #13 H62 40 1 5 0 109.877 0.007 0.012 0.000 0.335 H62 C6 #13 N2 5 1 40 0 109.877 0.007 0.002 0.000 0.023 N2 C6 #13 H63 40 1 5 0 111.702 1.832 0.012 0.018 0.335 H63 C6 #13 N2 5 1 40 0 111.702 1.832 0.001 0.000 0.023 N2 C6 #13 H2 40 1 5 0 110.857 0.987 0.012 0.010 0.335 H2 C6 #13 N2 5 1 40 0 110.857 0.987 0.002 0.000 0.023 H62 C6 #13 H63 5 1 5 0 107.981 -0.855 0.002 -0.001 0.115 H63 C6 #13 H62 5 1 5 0 107.981 -0.855 0.001 0.000 0.115 H62 C6 #13 H2 5 1 5 0 107.268 -1.568 0.002 -0.001 0.115 H2 C6 #13 H62 5 1 5 0 107.268 -1.568 0.002 -0.001 0.115 H63 C6 #13 H2 5 1 5 0 109.012 0.176 0.001 0.000 0.115 H2 C6 #13 H63 5 1 5 0 109.012 0.176 0.002 0.000 0.115 N2 C7 #14 H71 40 1 5 0 111.166 1.296 0.018 0.019 0.335 H71 C7 #14 N2 5 1 40 0 111.166 1.296 0.001 0.000 0.023 N2 C7 #14 H72 40 1 5 0 110.329 0.459 0.018 0.007 0.335 H72 C7 #14 N2 5 1 40 0 110.329 0.459 0.002 0.000 0.023 N2 C7 #14 H73 40 1 5 0 111.009 1.139 0.018 0.017 0.335 H73 C7 #14 N2 5 1 40 0 111.009 1.139 0.002 0.000 0.023 H71 C7 #14 H72 5 1 5 0 108.451 -0.385 0.001 0.000 0.115 H72 C7 #14 H71 5 1 5 0 108.451 -0.385 0.002 0.000 0.115 H71 C7 #14 H73 5 1 5 0 108.342 -0.494 0.001 0.000 0.115 H73 C7 #14 H71 5 1 5 0 108.342 -0.494 0.002 0.000 0.115 H72 C7 #14 H73 5 1 5 0 107.421 -1.415 0.002 -0.001 0.115 H73 C7 #14 H72 5 1 5 0 107.421 -1.415 0.002 -0.001 0.115 N3 C8 #15 H81 40 1 5 0 110.425 0.555 0.015 0.007 0.335 H81 C8 #15 N3 5 1 40 0 110.425 0.555 0.002 0.000 0.023 N3 C8 #15 H82 40 1 5 0 111.272 1.402 0.015 0.018 0.335 H82 C8 #15 N3 5 1 40 0 111.272 1.402 0.002 0.000 0.023 N3 C8 #15 H83 40 1 5 0 111.197 1.327 0.015 0.017 0.335 H83 C8 #15 N3 5 1 40 0 111.197 1.327 0.002 0.000 0.023 H81 C8 #15 H82 5 1 5 0 108.357 -0.479 0.002 0.000 0.115 H82 C8 #15 H81 5 1 5 0 108.357 -0.479 0.002 0.000 0.115 H81 C8 #15 H83 5 1 5 0 108.944 0.108 0.002 0.000 0.115 H83 C8 #15 H81 5 1 5 0 108.944 0.108 0.002 0.000 0.115 H82 C8 #15 H83 5 1 5 0 106.515 -2.321 0.002 -0.002 0.115 H83 C8 #15 H82 5 1 5 0 106.515 -2.321 0.002 -0.002 0.115 N3 C9 #16 H91 40 1 5 0 111.510 1.640 0.014 0.019 0.335 H91 C9 #16 N3 5 1 40 0 111.510 1.640 0.002 0.000 0.023 N3 C9 #16 H92 40 1 5 0 111.551 1.681 0.014 0.020 0.335 H92 C9 #16 N3 5 1 40 0 111.551 1.681 0.003 0.000 0.023 N3 C9 #16 H93 40 1 5 0 110.364 0.494 0.014 0.006 0.335 H93 C9 #16 N3 5 1 40 0 110.364 0.494 0.002 0.000 0.023 H91 C9 #16 H92 5 1 5 0 106.351 -2.485 0.002 -0.001 0.115 H92 C9 #16 H91 5 1 5 0 106.351 -2.485 0.003 -0.002 0.115 H91 C9 #16 H93 5 1 5 0 108.997 0.161 0.002 0.000 0.115 H93 C9 #16 H91 5 1 5 0 108.997 0.161 0.002 0.000 0.115 H92 C9 #16 H93 5 1 5 0 107.909 -0.927 0.003 -0.001 0.115 H93 C9 #16 H92 5 1 5 0 107.909 -0.927 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.1402 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C5 N2 C6 C7 #14 3 40 1 1 30.322 -0.101 -0.005 C5 N2 C7 C6 #13 3 40 1 1 -29.235 -0.094 -0.005 C6 N2 C7 C5 #12 1 40 1 3 28.372 -0.088 -0.005 C5 N3 C8 C9 #16 3 40 1 1 22.436 -0.055 -0.005 C5 N3 C9 C8 #15 3 40 1 1 -23.045 -0.058 -0.005 C8 N3 C9 C5 #12 1 40 1 3 21.559 -0.051 -0.005 O1 C1 C2 C3 #10 6 2 2 1 0.000 0.000 0.020 O1 C1 C3 C2 #9 6 2 1 2 0.000 0.000 0.020 C2 C1 C3 O1 #2 2 2 1 6 0.064 0.000 0.020 O2 C2 C1 C4 #11 6 2 2 1 0.000 0.000 0.020 O2 C2 C4 C1 #8 6 2 1 2 0.000 0.000 0.020 C1 C2 C4 O2 #3 2 2 1 6 -0.064 0.000 0.020 N1 C5 N2 N3 #7 9 3 40 40 1.139 0.002 0.057 N1 C5 N3 N2 #6 9 3 40 40 -1.046 0.001 0.057 N2 C5 N3 N1 #5 40 3 40 9 0.982 0.001 0.057 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4428 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O1 #2 C1 #8 C2 25 6 2 2 0 -0.522 0.000 0.000 3.100 0.000 P1 O1 #2 C1 #8 C3 25 6 2 1 0 179.537 0.000 0.000 3.100 0.000 P1 O2 #3 C2 #9 C1 25 6 2 2 0 0.494 0.000 0.000 3.100 0.000 P1 O2 #3 C2 #9 C4 25 6 2 1 0 -179.565 0.000 0.000 3.100 0.000 P1 N1 #5 C5 #12 N2 25 9 3 40 0 1.083 0.006 0.000 16.000 0.000 P1 N1 #5 C5 #12 N3 25 9 3 40 0 -177.602 0.028 0.000 16.000 0.000 O1 P1 #1 O2 #3 C2 6 25 6 2 0 -0.683 0.650 0.000 0.000 0.650 O1 P1 #1 N1 #5 C5 6 25 9 3 0 -82.256 0.000 0.000 0.000 0.000 O1 C1 #8 C2 #9 O2 6 2 2 6 0 0.018 0.000 0.000 12.000 0.000 O1 C1 #8 C2 #9 C4 6 2 2 1 0 -179.912 0.000 0.000 12.000 0.000 O1 C1 #8 C3 #10 H31 6 2 1 5 0 -59.709 0.000 0.000 0.000 0.000 O1 C1 #8 C3 #10 H32 6 2 1 5 0 59.668 0.000 0.000 0.000 0.000 O1 C1 #8 C3 #10 H33 6 2 1 5 0 179.983 0.000 0.000 0.000 0.000 O2 P1 #1 O1 #2 C1 6 25 6 2 0 0.693 0.650 0.000 0.000 0.650 O2 P1 #1 N1 #5 C5 6 25 9 3 0 177.261 0.000 0.000 0.000 0.000 O2 C2 #9 C1 #8 C3 6 2 2 1 0 179.949 0.000 0.000 12.000 0.000 O2 C2 #9 C4 #11 H41 6 2 1 5 0 -179.940 0.000 0.000 0.000 0.000 O2 C2 #9 C4 #11 H42 6 2 1 5 0 -59.631 0.000 0.000 0.000 0.000 O2 C2 #9 C4 #11 H43 6 2 1 5 0 59.771 0.000 0.000 0.000 0.000 O3 P1 #1 O1 #2 C1 32 25 6 2 0 116.066 0.643 0.000 0.000 0.650 O3 P1 #1 O2 #3 C2 32 25 6 2 0 -116.531 0.645 0.000 0.000 0.650 O3 P1 #1 N1 #5 C5 32 25 9 3 0 48.391 0.000 0.000 0.000 0.000 N1 P1 #1 O1 #2 C1 9 25 6 2 0 -109.068 0.598 0.000 0.000 0.650 N1 P1 #1 O2 #3 C2 9 25 6 2 0 109.889 0.606 0.000 0.000 0.650 N1 C5 #12 N2 #6 C6 9 3 40 1 0 54.556 2.588 0.000 3.900 0.000 N1 C5 #12 N2 #6 C7 9 3 40 1 0 -90.923 3.899 0.000 3.900 0.000 N1 C5 #12 N3 #7 C8 9 3 40 1 0 -4.207 0.021 0.000 3.900 0.000 N1 C5 #12 N3 #7 C9 9 3 40 1 0 -157.645 0.564 0.000 3.900 0.000 N2 C5 #12 N3 #7 C8 40 3 40 1 0 176.927 0.011 0.000 3.900 0.000 N2 C5 #12 N3 #7 C9 40 3 40 1 0 23.489 0.620 0.000 3.900 0.000 N3 C5 #12 N2 #6 C6 40 3 40 1 0 -126.679 2.508 0.000 3.900 0.000 N3 C5 #12 N2 #6 C7 40 3 40 1 0 87.842 3.894 0.000 3.900 0.000 C1 C2 #9 C4 #11 H41 2 2 1 5 0 -0.011 -0.034 0.501 -0.410 -0.535 C1 C2 #9 C4 #11 H42 2 2 1 5 0 120.297 -0.716 0.501 -0.410 -0.535 C1 C2 #9 C4 #11 H43 2 2 1 5 0 -120.300 -0.716 0.501 -0.410 -0.535 C2 C1 #8 C3 #10 H31 2 2 1 5 0 120.363 -0.716 0.501 -0.410 -0.535 C2 C1 #8 C3 #10 H32 2 2 1 5 0 -120.260 -0.717 0.501 -0.410 -0.535 C2 C1 #8 C3 #10 H33 2 2 1 5 0 0.055 -0.034 0.501 -0.410 -0.535 C3 C1 #8 C2 #9 C4 1 2 2 1 0 0.018 -0.403 -0.403 12.000 0.000 C5 N2 #6 C6 #13 H62 3 40 1 5 0 151.536 0.115 0.000 0.000 0.250 C5 N2 #6 C6 #13 H63 3 40 1 5 0 -88.651 0.116 0.000 0.000 0.250 C5 N2 #6 C6 #13 H2 3 40 1 5 0 33.142 0.105 0.000 0.000 0.250 C5 N2 #6 C7 #14 H71 3 40 1 5 0 79.331 0.059 0.000 0.000 0.250 C5 N2 #6 C7 #14 H72 3 40 1 5 0 -160.312 0.061 0.000 0.000 0.250 C5 N2 #6 C7 #14 H73 3 40 1 5 0 -41.346 0.055 0.000 0.000 0.250 C5 N3 #7 C8 #15 H81 3 40 1 5 0 -73.133 0.028 0.000 0.000 0.250 C5 N3 #7 C8 #15 H82 3 40 1 5 0 166.496 0.030 0.000 0.000 0.250 C5 N3 #7 C8 #15 H83 3 40 1 5 0 47.930 0.024 0.000 0.000 0.250 C5 N3 #7 C9 #16 H91 3 40 1 5 0 -58.432 0.000 0.000 0.000 0.250 C5 N3 #7 C9 #16 H92 3 40 1 5 0 -177.182 0.001 0.000 0.000 0.250 C5 N3 #7 C9 #16 H93 3 40 1 5 0 62.868 0.001 0.000 0.000 0.250 C6 N2 #6 C7 #14 H71 1 40 1 5 0 -68.433 0.012 0.000 0.000 0.250 C6 N2 #6 C7 #14 H72 1 40 1 5 0 51.924 0.011 0.000 0.000 0.250 C6 N2 #6 C7 #14 H73 1 40 1 5 0 170.891 0.014 0.000 0.000 0.250 C7 N2 #6 C6 #13 H62 1 40 1 5 0 -61.928 0.001 0.000 0.000 0.250 C7 N2 #6 C6 #13 H63 1 40 1 5 0 57.886 0.001 0.000 0.000 0.250 C7 N2 #6 C6 #13 H2 1 40 1 5 0 179.679 0.000 0.000 0.000 0.250 C8 N3 #7 C9 #16 H91 1 40 1 5 0 147.071 0.144 0.000 0.000 0.250 C8 N3 #7 C9 #16 H92 1 40 1 5 0 28.320 0.136 0.000 0.000 0.250 C8 N3 #7 C9 #16 H93 1 40 1 5 0 -91.630 0.136 0.000 0.000 0.250 C9 N3 #7 C8 #15 H81 1 40 1 5 0 82.048 0.074 0.000 0.000 0.250 C9 N3 #7 C8 #15 H82 1 40 1 5 0 -38.324 0.072 0.000 0.000 0.250 C9 N3 #7 C8 #15 H83 1 40 1 5 0 -156.889 0.081 0.000 0.000 0.250 TOTAL TORSION STRAIN ENERGY = 15.8726 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -112.355 14.071 43.531 -29.460 -138.910 12.484 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #6 P1 #1 3.108 0.582 1.613 -1.030 -96.998 3.816 0.136 N2 #6 O1 #2 3.665 -0.070 0.093 -0.163 24.512 3.742 0.071 N2 #6 O3 #4 3.313 0.020 0.353 -0.333 54.475 3.767 0.072 N3 #7 P1 #1 3.848 -0.135 0.122 -0.257 -78.574 3.816 0.136 C1 #8 O3 #4 3.550 -0.013 0.248 -0.260 2.979 3.955 0.064 C1 #8 N1 #5 3.501 0.036 0.360 -0.324 3.312 4.015 0.066 C2 #9 O3 #4 3.546 -0.011 0.251 -0.262 2.982 3.955 0.064 C2 #9 N1 #5 3.495 0.040 0.368 -0.328 3.318 4.015 0.066 C3 #10 P1 #1 3.904 -0.129 0.107 -0.236 13.582 3.842 0.131 C3 #10 O2 #3 3.733 -0.068 0.077 -0.145 -3.165 3.771 0.068 C4 #11 P1 #1 3.904 -0.129 0.107 -0.236 13.584 3.842 0.131 C4 #11 O1 #2 3.734 -0.068 0.077 -0.145 -3.165 3.771 0.068 C4 #11 C3 #10 3.268 0.197 0.653 -0.456 1.434 3.938 0.068 C5 #12 O1 #2 3.388 -0.004 0.279 -0.283 -13.861 3.799 0.067 C5 #12 O2 #3 3.871 -0.066 0.053 -0.119 -12.155 3.799 0.067 C5 #12 O3 #4 3.290 0.069 0.432 -0.362 -28.704 3.823 0.068 C5 #12 C1 #8 4.488 -0.053 0.020 -0.073 -2.475 4.095 0.067 C5 #12 C2 #9 4.699 -0.043 0.011 -0.054 -2.365 4.095 0.067 C6 #13 P1 #1 3.270 0.197 0.945 -0.748 57.609 3.842 0.131 C6 #13 O1 #2 3.178 0.135 0.548 -0.413 -13.209 3.771 0.068 C6 #13 O3 #4 3.438 -0.026 0.237 -0.263 -24.598 3.795 0.069 C6 #13 N1 #5 3.088 0.425 1.022 -0.597 -22.499 3.867 0.069 C6 #13 N3 #7 3.491 -0.004 0.290 -0.295 -20.465 3.914 0.070 C6 #13 C1 #8 4.554 -0.048 0.016 -0.064 -1.637 4.075 0.067 C7 #14 P1 #1 3.766 -0.130 0.169 -0.299 50.119 3.842 0.131 C7 #14 O3 #4 3.404 -0.013 0.268 -0.281 -24.842 3.795 0.069 C7 #14 N1 #5 3.282 0.113 0.516 -0.403 -21.189 3.867 0.069 C7 #14 N3 #7 3.142 0.392 0.974 -0.582 -22.702 3.914 0.070 C8 #15 P1 #1 4.316 -0.093 0.029 -0.122 43.804 3.842 0.131 C8 #15 N1 #5 2.745 2.098 3.366 -1.268 -25.257 3.867 0.069 C8 #15 N2 #6 3.661 -0.054 0.162 -0.216 -19.526 3.914 0.070 C8 #15 C7 #14 4.478 -0.046 0.013 -0.058 9.990 3.938 0.068 C9 #16 N1 #5 3.630 -0.056 0.154 -0.209 -19.183 3.867 0.069 C9 #16 N2 #6 2.731 2.561 3.988 -1.428 -26.056 3.914 0.070 C9 #16 C6 #13 3.732 -0.059 0.134 -0.193 11.963 3.938 0.068 C9 #16 C7 #14 3.492 0.005 0.302 -0.297 12.774 3.938 0.068 H31 #17 O1 #2 2.746 0.113 0.358 -0.244 0.000 3.325 0.035 H31 #17 C2 #9 3.255 0.028 0.161 -0.133 0.000 3.793 0.025 H32 #18 O1 #2 2.746 0.114 0.358 -0.245 0.000 3.325 0.035 H32 #18 C2 #9 3.254 0.028 0.161 -0.133 0.000 3.793 0.025 H33 #19 O1 #2 3.396 -0.035 0.027 -0.061 0.000 3.325 0.035 H33 #19 C2 #9 2.770 0.536 0.912 -0.376 0.000 3.793 0.025 H33 #19 C4 #11 2.937 0.115 0.325 -0.210 0.000 3.599 0.028 H41 #20 O2 #3 3.396 -0.035 0.027 -0.061 0.000 3.325 0.035 H41 #20 C1 #8 2.770 0.534 0.909 -0.375 0.000 3.793 0.025 H41 #20 C3 #10 2.937 0.115 0.325 -0.210 0.000 3.599 0.028 H41 #20 H33 #19 2.275 0.252 0.495 -0.243 0.000 2.970 0.022 H42 #21 O2 #3 2.745 0.114 0.360 -0.245 0.000 3.325 0.035 H42 #21 C1 #8 3.255 0.028 0.161 -0.133 0.000 3.793 0.025 H43 #22 O2 #3 2.746 0.114 0.358 -0.245 0.000 3.325 0.035 H43 #22 C1 #8 3.255 0.028 0.161 -0.133 0.000 3.793 0.025 H62 #23 C5 #12 3.319 -0.014 0.085 -0.099 0.000 3.633 0.027 H62 #23 C7 #14 2.722 0.392 0.735 -0.343 0.000 3.599 0.028 H63 #24 P1 #1 2.895 0.133 0.511 -0.378 0.000 3.449 0.061 H63 #24 O1 #2 2.758 0.103 0.341 -0.238 0.000 3.325 0.035 H63 #24 O3 #4 2.741 0.149 0.412 -0.262 0.000 3.368 0.034 H63 #24 N1 #5 3.253 -0.023 0.075 -0.098 0.000 3.489 0.031 H63 #24 C5 #12 2.990 0.095 0.290 -0.194 0.000 3.633 0.027 H63 #24 C7 #14 2.718 0.399 0.745 -0.346 0.000 3.599 0.028 H71 #25 P1 #1 3.384 -0.060 0.077 -0.137 0.000 3.449 0.061 H71 #25 O3 #4 2.633 0.298 0.638 -0.340 0.000 3.368 0.034 H71 #25 N1 #5 3.336 -0.029 0.055 -0.084 0.000 3.489 0.031 H71 #25 N3 #7 3.846 -0.025 0.011 -0.036 0.000 3.563 0.030 H71 #25 C5 #12 2.873 0.198 0.449 -0.252 0.000 3.633 0.027 H71 #25 C6 #13 2.792 0.272 0.563 -0.291 0.000 3.599 0.028 H71 #25 H63 #24 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 H72 #26 C5 #12 3.322 -0.014 0.084 -0.098 0.000 3.633 0.027 H72 #26 C6 #13 2.656 0.539 0.940 -0.401 0.000 3.599 0.028 H72 #26 C9 #16 3.889 -0.024 0.010 -0.034 0.000 3.599 0.028 H72 #26 H62 #23 2.471 0.059 0.202 -0.143 0.000 2.970 0.022 H72 #26 H63 #24 2.975 -0.022 0.021 -0.043 0.000 2.970 0.022 H73 #27 N1 #5 3.514 -0.031 0.028 -0.060 0.000 3.489 0.031 H73 #27 N3 #7 2.913 0.118 0.338 -0.220 0.000 3.563 0.030 H73 #27 C5 #12 2.613 0.716 1.177 -0.462 0.000 3.633 0.027 H73 #27 C6 #13 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H73 #27 C9 #16 3.262 -0.011 0.096 -0.107 0.000 3.599 0.028 H81 #28 N1 #5 2.939 0.063 0.253 -0.190 0.000 3.489 0.031 H81 #28 C5 #12 2.851 0.224 0.488 -0.264 0.000 3.633 0.027 H81 #28 C9 #16 2.906 0.141 0.366 -0.225 0.000 3.599 0.028 H82 #29 N1 #5 3.803 -0.025 0.010 -0.035 0.000 3.489 0.031 H82 #29 C5 #12 3.367 -0.019 0.072 -0.090 0.000 3.633 0.027 H82 #29 C9 #16 2.600 0.695 1.154 -0.459 0.000 3.599 0.028 H83 #30 N1 #5 2.570 0.612 1.063 -0.451 0.000 3.489 0.031 H83 #30 C5 #12 2.693 0.498 0.879 -0.381 0.000 3.633 0.027 H83 #30 C9 #16 3.373 -0.022 0.064 -0.086 0.000 3.599 0.028 H91 #31 N2 #6 2.561 0.782 1.285 -0.503 0.000 3.563 0.030 H91 #31 C5 #12 2.804 0.288 0.583 -0.294 0.000 3.633 0.027 H91 #31 C6 #13 3.596 -0.028 0.028 -0.056 0.000 3.599 0.028 H91 #31 C7 #14 2.933 0.119 0.331 -0.212 0.000 3.599 0.028 H91 #31 C8 #15 3.342 -0.020 0.071 -0.091 0.000 3.599 0.028 H91 #31 H72 #26 3.103 -0.020 0.012 -0.032 0.000 2.970 0.022 H91 #31 H73 #27 2.662 -0.004 0.084 -0.088 0.000 2.970 0.022 H92 #32 N2 #6 3.790 -0.026 0.013 -0.040 0.000 3.563 0.030 H92 #32 C5 #12 3.398 -0.021 0.064 -0.085 0.000 3.633 0.027 H92 #32 C8 #15 2.554 0.853 1.367 -0.515 0.000 3.599 0.028 H92 #32 H81 #28 3.034 -0.021 0.016 -0.038 0.000 2.970 0.022 H92 #32 H82 #29 2.221 0.350 0.633 -0.283 0.000 2.970 0.022 H93 #33 N2 #6 2.932 0.104 0.315 -0.211 0.000 3.563 0.030 H93 #33 C5 #12 2.816 0.271 0.558 -0.287 0.000 3.633 0.027 H93 #33 C6 #13 3.522 -0.028 0.037 -0.065 0.000 3.599 0.028 H93 #33 C8 #15 2.983 0.084 0.274 -0.190 0.000 3.599 0.028 H93 #33 H81 #28 3.043 -0.021 0.016 -0.037 0.000 2.970 0.022 H2 #34 P1 #1 3.350 -0.059 0.088 -0.147 0.000 3.449 0.061 H2 #34 O1 #2 2.844 0.045 0.240 -0.195 0.000 3.325 0.035 H2 #34 N1 #5 3.091 0.003 0.140 -0.137 0.000 3.489 0.031 H2 #34 N3 #7 3.533 -0.030 0.033 -0.063 0.000 3.563 0.030 H2 #34 C5 #12 2.628 0.671 1.117 -0.446 0.000 3.633 0.027 H2 #34 C7 #14 3.394 -0.024 0.059 -0.082 0.000 3.599 0.028 H2 #34 C9 #16 3.758 -0.026 0.016 -0.042 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: RAC-6-PHENYL-2,3,5,6-TETRAHYDROIMIDAZO(2,1-B)THIAZOLE (FOR 981051419 New Structure Name/Conformational Index: PIMTAZ01 RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 2 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 2 SUBRING 2 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S N1 #2 NC=N N2 #3 N=C C1 #4 CR C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 C=N C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 N1 #2 40 N2 #3 9 C1 #4 1 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 3 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.371 N1 #2 -0.788 N2 #3 -0.696 C1 #4 0.230 C2 #5 0.369 C3 #6 0.369 C4 #7 0.389 C5 #8 0.641 C6 #9 -0.143 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.150 C11 #14 -0.150 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.150 H9 #23 0.150 H10 #24 0.150 H11 #25 0.150 H12 #26 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 22.57672 Bond Stretching 3.73649 Angle Bending 13.69931 Out-of-Plane Bending -0.39881 Stretch-Bend -0.85644 Bond Torsion Rotatable Bonds 1.05210 Ring Bonds 5.55282 Total Torsion 6.60492 Nonbonded vdW Repulsion 40.10932 vdW Attraction -22.21792 Net vdW 17.89140 Electrostatic -18.10016 RMS gradient = 3.69E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #4 15 1 0 1.834 1.805 0.029 0.170 2.893 S1 #1 C5 #8 15 3 0 1.731 1.748 -0.017 0.073 3.536 N1 #2 C2 #5 40 1 0 1.449 1.446 0.003 0.003 4.922 N1 #2 C3 #6 40 1 0 1.446 1.446 0.000 0.000 4.922 N1 #2 C5 #8 40 3 0 1.365 1.370 -0.005 0.011 6.110 N2 #3 C4 #7 9 1 0 1.511 1.458 0.053 0.882 4.763 N2 #3 C5 #8 9 3 0 1.296 1.290 0.006 0.028 10.077 C1 #4 C2 #5 1 1 0 1.536 1.508 0.028 0.232 4.258 C1 #4 H1 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #4 H2 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #5 H3 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #5 H4 #18 1 5 0 1.097 1.093 0.004 0.006 4.766 C3 #6 C4 #7 1 1 0 1.560 1.508 0.052 0.735 4.258 C3 #6 H5 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #6 H6 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #7 C6 #9 1 37 0 1.513 1.486 0.027 0.244 4.957 C4 #7 H7 #21 1 5 0 1.099 1.093 0.006 0.013 4.766 C6 #9 C7 #10 37 37 0 1.404 1.374 0.030 0.349 5.573 C6 #9 C11 #14 37 37 0 1.402 1.374 0.028 0.300 5.573 C7 #10 C8 #11 37 37 0 1.396 1.374 0.022 0.189 5.573 C7 #10 H8 #22 37 5 0 1.088 1.084 0.004 0.006 5.306 C8 #11 C9 #12 37 37 0 1.393 1.374 0.019 0.140 5.573 C8 #11 H9 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #12 C10 #13 37 37 0 1.393 1.374 0.019 0.141 5.573 C9 #12 H10 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #13 C11 #14 37 37 0 1.396 1.374 0.022 0.190 5.573 C10 #13 H11 #25 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #14 H12 #26 37 5 0 1.089 1.084 0.005 0.008 5.306 TOTAL BOND STRAIN ENERGY = 3.7365 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C5 1 15 3 0 91.127 97.326 -6.199 1.165 1.325 C2 N1 #2 C3 1 40 1 0 122.627 113.703 8.924 1.742 1.064 C2 N1 #2 C5 1 40 3 0 112.858 118.319 -5.461 0.684 1.007 C3 N1 #2 C5 1 40 3 0 105.859 118.319 -12.460 3.725 1.007 C4 N2 #3 C5 1 9 3 0 101.816 106.409 -4.593 0.419 0.878 S1 C1 #4 C2 15 1 1 0 105.180 107.397 -2.217 0.081 0.743 S1 C1 #4 H1 15 1 5 0 111.532 109.609 1.923 0.046 0.576 S1 C1 #4 H2 15 1 5 0 108.110 109.609 -1.499 0.029 0.576 C2 C1 #4 H1 1 1 5 0 112.127 110.549 1.578 0.034 0.636 C2 C1 #4 H2 1 1 5 0 110.583 110.549 0.034 0.000 0.636 H1 C1 #4 H2 5 1 5 0 109.195 108.836 0.359 0.001 0.516 N1 C2 #5 C1 40 1 1 0 105.320 108.678 -3.358 0.286 1.130 N1 C2 #5 H3 40 1 5 0 111.454 109.870 1.584 0.039 0.719 N1 C2 #5 H4 40 1 5 0 110.608 109.870 0.738 0.009 0.719 C1 C2 #5 H3 1 1 5 0 111.174 110.549 0.625 0.005 0.636 C1 C2 #5 H4 1 1 5 0 110.075 110.549 -0.474 0.003 0.636 H3 C2 #5 H4 5 1 5 0 108.215 108.836 -0.621 0.004 0.516 N1 C3 #6 C4 40 1 1 0 100.530 108.678 -8.148 1.738 1.130 N1 C3 #6 H5 40 1 5 0 110.995 109.870 1.125 0.020 0.719 N1 C3 #6 H6 40 1 5 0 112.196 109.870 2.326 0.084 0.719 C4 C3 #6 H5 1 1 5 0 111.826 110.549 1.277 0.023 0.636 C4 C3 #6 H6 1 1 5 0 111.872 110.549 1.323 0.024 0.636 H5 C3 #6 H6 5 1 5 0 109.241 108.836 0.405 0.002 0.516 N2 C4 #7 C3 9 1 1 0 105.824 108.194 -2.370 0.142 1.136 N2 C4 #7 C6 9 1 37 0 114.296 111.565 2.731 0.173 1.077 N2 C4 #7 H7 9 1 5 0 106.197 109.894 -3.697 0.225 0.733 C3 C4 #7 C6 1 1 37 0 111.711 108.617 3.094 0.155 0.756 C3 C4 #7 H7 1 1 5 0 109.887 110.549 -0.662 0.006 0.636 C6 C4 #7 H7 37 1 5 0 108.732 109.491 -0.759 0.008 0.627 S1 C5 #8 N1 15 3 40 0 113.078 117.388 -4.310 0.447 1.066 S1 C5 #8 N2 15 3 9 0 126.483 119.679 6.804 1.002 1.036 N1 C5 #8 N2 40 3 9 0 120.220 128.078 -7.858 1.205 0.844 C4 C6 #9 C7 1 37 37 0 119.648 120.419 -0.771 0.011 0.803 C4 C6 #9 C11 1 37 37 0 121.746 120.419 1.328 0.031 0.803 C7 C6 #9 C11 37 37 37 0 118.588 119.977 -1.389 0.029 0.669 C6 C7 #10 C8 37 37 37 0 120.680 119.977 0.703 0.007 0.669 C6 C7 #10 H8 37 37 5 0 120.377 120.571 -0.194 0.000 0.563 C8 C7 #10 H8 37 37 5 0 118.941 120.571 -1.630 0.033 0.563 C7 C8 #11 C9 37 37 37 0 120.051 119.977 0.074 0.000 0.669 C7 C8 #11 H9 37 37 5 0 120.028 120.571 -0.543 0.004 0.563 C9 C8 #11 H9 37 37 5 0 119.921 120.571 -0.650 0.005 0.563 C8 C9 #12 C10 37 37 37 0 119.898 119.977 -0.079 0.000 0.669 C8 C9 #12 H10 37 37 5 0 120.114 120.571 -0.457 0.003 0.563 C10 C9 #12 H10 37 37 5 0 119.987 120.571 -0.584 0.004 0.563 C9 C10 #13 C11 37 37 37 0 120.109 119.977 0.132 0.000 0.669 C9 C10 #13 H11 37 37 5 0 120.105 120.571 -0.466 0.003 0.563 C11 C10 #13 H11 37 37 5 0 119.785 120.571 -0.786 0.008 0.563 C6 C11 #14 C10 37 37 37 0 120.675 119.977 0.698 0.007 0.669 C6 C11 #14 H12 37 37 5 0 120.233 120.571 -0.338 0.001 0.563 C10 C11 #14 H12 37 37 5 0 119.090 120.571 -1.481 0.027 0.563 TOTAL ANGLE STRAIN ENERGY = 13.6993 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C5 1 15 3 0 91.127 -6.199 0.029 -0.137 0.300 C5 S1 #1 C1 3 15 1 0 91.127 -6.199 -0.017 0.078 0.300 C2 N1 #2 C3 1 40 1 0 122.627 8.924 0.003 0.021 0.300 C3 N1 #2 C2 1 40 1 0 122.627 8.924 0.000 0.000 0.300 C2 N1 #2 C5 1 40 3 0 112.858 -5.461 0.003 -0.013 0.300 C5 N1 #2 C2 3 40 1 0 112.858 -5.461 -0.005 0.021 0.300 C3 N1 #2 C5 1 40 3 0 105.859 -12.460 0.000 0.000 0.300 C5 N1 #2 C3 3 40 1 0 105.859 -12.460 -0.005 0.048 0.300 C4 N2 #3 C5 1 9 3 0 101.816 -4.593 0.053 -0.201 0.326 C5 N2 #3 C4 3 9 1 0 101.816 -4.593 0.006 -0.042 0.580 S1 C1 #4 C2 15 1 1 0 105.180 -2.217 0.029 -0.036 0.217 C2 C1 #4 S1 1 1 15 0 105.180 -2.217 0.028 -0.022 0.139 S1 C1 #4 H1 15 1 5 0 111.532 1.923 0.029 0.036 0.255 H1 C1 #4 S1 5 1 15 0 111.532 1.923 0.000 0.000 0.018 S1 C1 #4 H2 15 1 5 0 108.110 -1.499 0.029 -0.028 0.255 H2 C1 #4 S1 5 1 15 0 108.110 -1.499 0.002 0.000 0.018 C2 C1 #4 H1 1 1 5 0 112.127 1.578 0.028 0.025 0.227 H1 C1 #4 C2 5 1 1 0 112.127 1.578 0.000 0.000 0.070 C2 C1 #4 H2 1 1 5 0 110.583 0.034 0.028 0.001 0.227 H2 C1 #4 C2 5 1 1 0 110.583 0.034 0.002 0.000 0.070 H1 C1 #4 H2 5 1 5 0 109.195 0.359 0.000 0.000 0.115 H2 C1 #4 H1 5 1 5 0 109.195 0.359 0.002 0.000 0.115 N1 C2 #5 C1 40 1 1 0 105.320 -3.358 0.003 -0.008 0.300 C1 C2 #5 N1 1 1 40 0 105.320 -3.358 0.028 -0.072 0.300 N1 C2 #5 H3 40 1 5 0 111.454 1.584 0.003 0.004 0.335 H3 C2 #5 N1 5 1 40 0 111.454 1.584 0.001 0.000 0.023 N1 C2 #5 H4 40 1 5 0 110.608 0.738 0.003 0.002 0.335 H4 C2 #5 N1 5 1 40 0 110.608 0.738 0.004 0.000 0.023 C1 C2 #5 H3 1 1 5 0 111.174 0.625 0.028 0.010 0.227 H3 C2 #5 C1 5 1 1 0 111.174 0.625 0.001 0.000 0.070 C1 C2 #5 H4 1 1 5 0 110.075 -0.474 0.028 -0.008 0.227 H4 C2 #5 C1 5 1 1 0 110.075 -0.474 0.004 0.000 0.070 H3 C2 #5 H4 5 1 5 0 108.215 -0.621 0.001 0.000 0.115 H4 C2 #5 H3 5 1 5 0 108.215 -0.621 0.004 -0.001 0.115 N1 C3 #6 C4 40 1 1 0 100.530 -8.148 0.000 0.000 0.300 C4 C3 #6 N1 1 1 40 0 100.530 -8.148 0.052 -0.316 0.300 N1 C3 #6 H5 40 1 5 0 110.995 1.125 0.000 0.000 0.335 H5 C3 #6 N1 5 1 40 0 110.995 1.125 0.004 0.000 0.023 N1 C3 #6 H6 40 1 5 0 112.196 2.326 0.000 0.000 0.335 H6 C3 #6 N1 5 1 40 0 112.196 2.326 0.001 0.000 0.023 C4 C3 #6 H5 1 1 5 0 111.826 1.277 0.052 0.038 0.227 H5 C3 #6 C4 5 1 1 0 111.826 1.277 0.004 0.001 0.070 C4 C3 #6 H6 1 1 5 0 111.872 1.323 0.052 0.039 0.227 H6 C3 #6 C4 5 1 1 0 111.872 1.323 0.001 0.000 0.070 H5 C3 #6 H6 5 1 5 0 109.241 0.405 0.004 0.000 0.115 H6 C3 #6 H5 5 1 5 0 109.241 0.405 0.001 0.000 0.115 N2 C4 #7 C3 9 1 1 0 105.824 -2.370 0.053 -0.096 0.300 C3 C4 #7 N2 1 1 9 0 105.824 -2.370 0.052 -0.092 0.300 N2 C4 #7 C6 9 1 37 0 114.296 2.731 0.053 0.110 0.300 C6 C4 #7 N2 37 1 9 0 114.296 2.731 0.027 0.055 0.300 N2 C4 #7 H7 9 1 5 0 106.197 -3.697 0.053 -0.208 0.418 H7 C4 #7 N2 5 1 9 0 106.197 -3.697 0.006 -0.002 0.040 C3 C4 #7 C6 1 1 37 0 111.711 3.094 0.052 0.061 0.152 C6 C4 #7 C3 37 1 1 0 111.711 3.094 0.027 0.054 0.260 C3 C4 #7 H7 1 1 5 0 109.887 -0.662 0.052 -0.019 0.227 H7 C4 #7 C3 5 1 1 0 109.887 -0.662 0.006 -0.001 0.070 C6 C4 #7 H7 37 1 5 0 108.732 -0.759 0.027 -0.015 0.287 H7 C4 #7 C6 5 1 37 0 108.732 -0.759 0.006 -0.001 0.074 S1 C5 #8 N1 15 3 40 0 113.078 -4.310 -0.017 0.090 0.500 N1 C5 #8 S1 40 3 15 0 113.078 -4.310 -0.005 0.016 0.300 S1 C5 #8 N2 15 3 9 0 126.483 6.804 -0.017 -0.142 0.500 N2 C5 #8 S1 9 3 15 0 126.483 6.804 0.006 0.032 0.300 N1 C5 #8 N2 40 3 9 0 120.220 -7.858 -0.005 0.026 0.260 N2 C5 #8 N1 9 3 40 0 120.220 -7.858 0.006 -0.085 0.680 C4 C6 #9 C7 1 37 37 0 119.648 -0.771 0.027 -0.025 0.485 C7 C6 #9 C4 37 37 1 0 119.648 -0.771 0.030 -0.018 0.311 C4 C6 #9 C11 1 37 37 0 121.746 1.328 0.027 0.043 0.485 C11 C6 #9 C4 37 37 1 0 121.746 1.328 0.028 0.029 0.311 C7 C6 #9 C11 37 37 37 0 118.588 -1.389 0.030 0.044 -0.411 C11 C6 #9 C7 37 37 37 0 118.588 -1.389 0.028 0.040 -0.411 C6 C7 #10 C8 37 37 37 0 120.680 0.703 0.030 -0.022 -0.411 C8 C7 #10 C6 37 37 37 0 120.680 0.703 0.022 -0.016 -0.411 C6 C7 #10 H8 37 37 5 0 120.377 -0.194 0.030 -0.004 0.250 H8 C7 #10 C6 5 37 37 0 120.377 -0.194 0.004 -0.001 0.279 C8 C7 #10 H8 37 37 5 0 118.941 -1.630 0.022 -0.023 0.250 H8 C7 #10 C8 5 37 37 0 118.941 -1.630 0.004 -0.004 0.279 C7 C8 #11 C9 37 37 37 0 120.051 0.074 0.022 -0.002 -0.411 C9 C8 #11 C7 37 37 37 0 120.051 0.074 0.019 -0.001 -0.411 C7 C8 #11 H9 37 37 5 0 120.028 -0.543 0.022 -0.008 0.250 H9 C8 #11 C7 5 37 37 0 120.028 -0.543 0.003 -0.001 0.279 C9 C8 #11 H9 37 37 5 0 119.921 -0.650 0.019 -0.008 0.250 H9 C8 #11 C9 5 37 37 0 119.921 -0.650 0.003 -0.001 0.279 C8 C9 #12 C10 37 37 37 0 119.898 -0.079 0.019 0.002 -0.411 C10 C9 #12 C8 37 37 37 0 119.898 -0.079 0.019 0.002 -0.411 C8 C9 #12 H10 37 37 5 0 120.114 -0.457 0.019 -0.005 0.250 H10 C9 #12 C8 5 37 37 0 120.114 -0.457 0.003 -0.001 0.279 C10 C9 #12 H10 37 37 5 0 119.987 -0.584 0.019 -0.007 0.250 H10 C9 #12 C10 5 37 37 0 119.987 -0.584 0.003 -0.001 0.279 C9 C10 #13 C11 37 37 37 0 120.109 0.132 0.019 -0.003 -0.411 C11 C10 #13 C9 37 37 37 0 120.109 0.132 0.022 -0.003 -0.411 C9 C10 #13 H11 37 37 5 0 120.105 -0.466 0.019 -0.006 0.250 H11 C10 #13 C9 5 37 37 0 120.105 -0.466 0.003 -0.001 0.279 C11 C10 #13 H11 37 37 5 0 119.785 -0.786 0.022 -0.011 0.250 H11 C10 #13 C11 5 37 37 0 119.785 -0.786 0.003 -0.002 0.279 C6 C11 #14 C10 37 37 37 0 120.675 0.698 0.028 -0.020 -0.411 C10 C11 #14 C6 37 37 37 0 120.675 0.698 0.022 -0.016 -0.411 C6 C11 #14 H12 37 37 5 0 120.233 -0.338 0.028 -0.006 0.250 H12 C11 #14 C6 5 37 37 0 120.233 -0.338 0.005 -0.001 0.279 C10 C11 #14 H12 37 37 5 0 119.090 -1.481 0.022 -0.021 0.250 H12 C11 #14 C10 5 37 37 0 119.090 -1.481 0.005 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.8564 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C3 C5 #8 1 40 1 3 46.181 -0.234 -0.005 C2 N1 C5 C3 #6 1 40 3 1 -41.259 -0.187 -0.005 C3 N1 C5 C2 #5 1 40 3 1 39.177 -0.168 -0.005 S1 C5 N1 N2 #3 15 3 40 9 4.337 0.054 0.130 S1 C5 N2 N1 #2 15 3 9 40 -4.964 0.070 0.130 N1 C5 N2 S1 #1 40 3 9 15 4.618 0.061 0.130 C4 C6 C7 C11 #14 1 37 37 37 1.301 0.001 0.040 C4 C6 C11 C7 #10 1 37 37 37 -1.330 0.002 0.040 C7 C6 C11 C4 #7 37 37 37 1 1.288 0.001 0.040 C6 C7 C8 H8 #22 37 37 37 5 0.419 0.000 0.015 C6 C7 H8 C8 #11 37 37 5 37 -0.417 0.000 0.015 C8 C7 H8 C6 #9 37 37 5 37 0.411 0.000 0.015 C7 C8 C9 H9 #23 37 37 37 5 0.273 0.000 0.015 C7 C8 H9 C9 #12 37 37 5 37 -0.273 0.000 0.015 C9 C8 H9 C7 #10 37 37 5 37 0.273 0.000 0.015 C8 C9 C10 H10 #24 37 37 37 5 0.342 0.000 0.015 C8 C9 H10 C10 #13 37 37 5 37 -0.342 0.000 0.015 C10 C9 H10 C8 #11 37 37 5 37 0.342 0.000 0.015 C9 C10 C11 H11 #25 37 37 37 5 0.300 0.000 0.015 C9 C10 H11 C11 #14 37 37 5 37 -0.300 0.000 0.015 C11 C10 H11 C9 #12 37 37 5 37 0.299 0.000 0.015 C6 C11 C10 H12 #26 37 37 37 5 -0.477 0.000 0.015 C6 C11 H12 C10 #13 37 37 5 37 0.475 0.000 0.015 C10 C11 H12 C6 #9 37 37 5 37 -0.469 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3988 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 C2 #5 N1 15 1 1 40 5 -33.388 0.559 0.200 -0.800 1.500 S1 C1 #4 C2 #5 H3 15 1 1 5 0 -154.238 0.078 1.142 -0.644 0.367 S1 C1 #4 C2 #5 H4 15 1 1 5 0 85.864 0.116 1.142 -0.644 0.367 S1 C5 #8 N1 #2 C2 15 3 40 1 5 -23.095 0.554 0.000 3.600 0.000 S1 C5 #8 N1 #2 C3 15 3 40 1 0 -159.816 0.464 0.000 3.900 0.000 S1 C5 #8 N2 #3 C4 15 3 9 1 0 174.880 0.127 0.000 16.000 0.000 N1 C2 #5 C1 #4 H1 40 1 1 5 0 -154.777 0.113 0.000 0.000 0.300 N1 C2 #5 C1 #4 H2 40 1 1 5 0 83.095 0.097 0.000 0.000 0.300 N1 C3 #6 C4 #7 N2 40 1 1 9 5 22.838 1.096 0.200 -0.800 1.500 N1 C3 #6 C4 #7 C6 40 1 1 37 0 147.808 0.167 0.000 0.000 0.300 N1 C3 #6 C4 #7 H7 40 1 1 5 0 -91.420 0.161 0.000 0.000 0.300 N1 C5 #8 S1 #1 C1 40 3 15 1 5 0.997 0.000 0.000 1.423 0.000 N1 C5 #8 N2 #3 C4 40 3 9 1 5 0.627 0.001 0.000 12.000 0.000 N2 C4 #7 C3 #6 H5 9 1 1 5 0 -95.002 0.189 0.000 0.000 0.300 N2 C4 #7 C3 #6 H6 9 1 1 5 0 142.090 0.210 0.000 0.000 0.300 N2 C4 #7 C6 #9 C7 9 1 37 37 0 -161.764 0.042 0.000 0.000 0.200 N2 C4 #7 C6 #9 C11 9 1 37 37 0 19.766 0.151 0.000 0.000 0.200 N2 C5 #8 S1 #1 C1 9 3 15 1 0 -173.605 0.018 0.000 1.423 0.000 N2 C5 #8 N1 #2 C2 9 3 40 1 0 151.884 0.866 0.000 3.900 0.000 N2 C5 #8 N1 #2 C3 9 3 40 1 5 15.163 0.246 0.000 3.600 0.000 C1 C2 #5 N1 #2 C3 1 1 40 1 0 165.399 0.035 0.000 0.000 0.250 C1 C2 #5 N1 #2 C5 1 1 40 3 5 36.937 0.096 0.000 0.000 0.297 C2 N1 #2 C3 #6 C4 1 40 1 1 0 -153.361 0.103 0.000 0.000 0.250 C2 N1 #2 C3 #6 H5 1 40 1 5 0 -34.912 0.093 0.000 0.000 0.250 C2 N1 #2 C3 #6 H6 1 40 1 5 0 87.621 0.109 0.000 0.000 0.250 C2 C1 #4 S1 #1 C5 1 1 15 3 5 19.072 0.259 0.000 0.000 0.336 C3 N1 #2 C2 #5 H3 1 40 1 5 0 -73.935 0.032 0.000 0.000 0.250 C3 N1 #2 C2 #5 H4 1 40 1 5 0 46.501 0.030 0.000 0.000 0.250 C3 C4 #7 N2 #3 C5 1 1 9 3 5 -14.981 0.000 0.000 0.000 0.000 C3 C4 #7 C6 #9 C7 1 1 37 37 0 78.119 0.430 0.000 0.449 0.000 C3 C4 #7 C6 #9 C11 1 1 37 37 0 -100.351 0.435 0.000 0.449 0.000 C4 C3 #6 N1 #2 C5 1 1 40 3 5 -21.958 0.209 0.000 0.000 0.297 C4 C6 #9 C7 #10 C8 1 37 37 37 0 -178.597 0.004 0.000 7.000 0.000 C4 C6 #9 C7 #10 H8 1 37 37 5 0 1.888 0.008 0.000 7.000 0.000 C4 C6 #9 C11 #14 C10 1 37 37 37 0 178.584 0.004 0.000 7.000 0.000 C4 C6 #9 C11 #14 H12 1 37 37 5 0 -1.968 0.008 0.000 7.000 0.000 C5 S1 #1 C1 #4 H1 3 15 1 5 0 140.848 0.292 0.000 0.000 0.400 C5 S1 #1 C1 #4 H2 3 15 1 5 0 -99.092 0.292 0.000 0.000 0.400 C5 N1 #2 C2 #5 H3 3 40 1 5 0 157.604 0.077 0.000 0.000 0.250 C5 N1 #2 C2 #5 H4 3 40 1 5 0 -81.960 0.074 0.000 0.000 0.250 C5 N1 #2 C3 #6 H5 3 40 1 5 0 96.490 0.167 0.000 0.000 0.250 C5 N1 #2 C3 #6 H6 3 40 1 5 0 -140.976 0.182 0.000 0.000 0.250 C5 N2 #3 C4 #7 C6 3 9 1 37 0 -138.334 0.000 0.000 0.000 0.000 C5 N2 #3 C4 #7 H7 3 9 1 5 0 101.796 -0.518 0.204 -0.335 -0.352 C6 C4 #7 C3 #6 H5 37 1 1 5 0 29.969 0.195 0.000 0.000 0.389 C6 C4 #7 C3 #6 H6 37 1 1 5 0 -92.939 0.224 0.000 0.000 0.389 C6 C7 #10 C8 #11 C9 37 37 37 37 0 0.078 0.000 0.000 7.000 0.000 C6 C7 #10 C8 #11 H9 37 37 37 5 0 -179.607 0.000 0.000 7.000 0.000 C6 C11 #14 C10 #13 C9 37 37 37 37 0 -0.117 0.000 0.000 7.000 0.000 C6 C11 #14 C10 #13 H11 37 37 37 5 0 179.537 0.000 0.000 7.000 0.000 C7 C6 #9 C4 #7 H7 37 37 1 5 0 -43.324 -0.128 0.000 -0.420 0.391 C7 C6 #9 C11 #14 C10 37 37 37 37 0 0.099 0.000 0.000 7.000 0.000 C7 C6 #9 C11 #14 H12 37 37 37 5 0 179.547 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 C10 37 37 37 37 0 -0.094 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 H10 37 37 37 5 0 -179.699 0.000 0.000 7.000 0.000 C8 C7 #10 C6 #9 C11 37 37 37 37 0 -0.079 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 C11 37 37 37 37 0 0.113 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 H11 37 37 37 5 0 -179.540 0.000 0.000 7.000 0.000 C9 C8 #11 C7 #10 H8 37 37 37 5 0 179.600 0.000 0.000 7.000 0.000 C9 C10 #13 C11 #14 H12 37 37 37 5 0 -179.571 0.000 0.000 7.000 0.000 C10 C9 #12 C8 #11 H9 37 37 37 5 0 179.591 0.000 0.000 7.000 0.000 C11 C6 #9 C4 #7 H7 37 37 1 5 0 138.207 0.122 0.000 -0.420 0.391 C11 C6 #9 C7 #10 H8 37 37 37 5 0 -179.594 0.000 0.000 7.000 0.000 C11 C10 #13 C9 #12 H10 37 37 37 5 0 179.719 0.000 0.000 7.000 0.000 H1 C1 #4 C2 #5 H3 5 1 1 5 0 84.373 -1.105 0.284 -1.386 0.314 H1 C1 #4 C2 #5 H4 5 1 1 5 0 -35.524 -0.098 0.284 -1.386 0.314 H2 C1 #4 C2 #5 H3 5 1 1 5 0 -37.755 -0.170 0.284 -1.386 0.314 H2 C1 #4 C2 #5 H4 5 1 1 5 0 -157.652 -0.094 0.284 -1.386 0.314 H5 C3 #6 C4 #7 H7 5 1 1 5 0 150.740 -0.162 0.284 -1.386 0.314 H6 C3 #6 C4 #7 H7 5 1 1 5 0 27.833 0.140 0.284 -1.386 0.314 H8 C7 #10 C8 #11 H9 5 37 37 5 0 -0.085 0.000 0.000 7.000 0.000 H9 C8 #11 C9 #12 H10 5 37 37 5 0 -0.014 0.000 0.000 7.000 0.000 H10 C9 #12 C10 #13 H11 5 37 37 5 0 0.066 0.000 0.000 7.000 0.000 H11 C10 #13 C11 #14 H12 5 37 37 5 0 0.083 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.6049 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.843 17.891 40.109 -22.218 -18.100 1.052 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 N2 #3 3.833 -0.069 0.078 -0.147 -10.267 3.867 0.069 C2 #5 N2 #3 3.512 -0.029 0.231 -0.260 -17.962 3.867 0.069 C3 #6 S1 #1 3.818 -0.064 0.398 -0.462 -8.817 4.180 0.128 C3 #6 C1 #4 3.757 -0.061 0.123 -0.184 5.554 3.938 0.068 C4 #7 S1 #1 3.895 -0.095 0.311 -0.406 -9.122 4.180 0.128 C4 #7 C1 #4 4.503 -0.044 0.012 -0.056 6.534 3.938 0.068 C4 #7 C2 #5 3.674 -0.051 0.162 -0.213 9.615 3.938 0.068 C6 #9 S1 #1 5.050 -0.075 0.016 -0.091 3.466 4.286 0.134 C6 #9 N1 #2 3.614 -0.003 0.284 -0.288 7.689 4.055 0.068 C6 #9 C5 #8 3.447 0.137 0.548 -0.410 -6.551 4.095 0.067 C7 #10 N1 #2 4.561 -0.048 0.015 -0.063 8.514 4.055 0.068 C7 #10 N2 #3 3.819 -0.059 0.125 -0.184 6.720 4.015 0.066 C7 #10 C3 #6 3.258 0.400 0.968 -0.569 -4.168 4.075 0.067 C7 #10 C5 #8 4.655 -0.045 0.013 -0.058 -6.786 4.095 0.067 C8 #11 C3 #6 4.506 -0.051 0.018 -0.069 -4.036 4.075 0.067 C8 #11 C4 #7 3.813 -0.052 0.154 -0.205 -3.767 4.075 0.067 C9 #12 C4 #7 4.323 -0.059 0.031 -0.090 -4.437 4.075 0.067 C9 #12 C6 #9 2.810 3.751 5.538 -1.788 1.874 4.193 0.068 C10 #13 N2 #3 4.299 -0.057 0.027 -0.085 7.972 4.015 0.066 C10 #13 C3 #6 4.671 -0.043 0.011 -0.054 -3.894 4.075 0.067 C10 #13 C4 #7 3.828 -0.054 0.146 -0.200 -3.752 4.075 0.067 C10 #13 C7 #10 2.787 4.073 5.960 -1.886 1.975 4.193 0.068 C11 #14 S1 #1 5.190 -0.065 0.011 -0.076 3.527 4.286 0.134 C11 #14 N1 #2 4.320 -0.060 0.030 -0.090 8.985 4.055 0.068 C11 #14 N2 #3 2.912 1.571 2.631 -1.060 8.779 4.015 0.066 C11 #14 C3 #6 3.484 0.086 0.455 -0.369 -3.902 4.075 0.067 C11 #14 C5 #8 3.872 -0.057 0.136 -0.193 -8.140 4.095 0.067 C11 #14 C8 #11 2.788 4.056 5.937 -1.881 1.975 4.193 0.068 H1 #15 N1 #2 3.312 -0.021 0.074 -0.096 0.000 3.563 0.030 H1 #15 C5 #8 3.451 -0.024 0.053 -0.077 0.000 3.633 0.027 H2 #16 N1 #2 2.823 0.208 0.478 -0.269 0.000 3.563 0.030 H2 #16 C5 #8 3.087 0.044 0.202 -0.159 0.000 3.633 0.027 H3 #17 S1 #1 3.640 -0.030 0.116 -0.147 0.000 3.929 0.044 H3 #17 C3 #6 2.957 0.101 0.302 -0.201 0.000 3.599 0.028 H3 #17 C5 #8 3.264 -0.006 0.105 -0.110 0.000 3.633 0.027 H3 #17 H1 #15 2.712 -0.011 0.067 -0.078 0.000 2.970 0.022 H3 #17 H2 #16 2.409 0.100 0.268 -0.168 0.000 2.970 0.022 H4 #18 S1 #1 3.108 0.319 0.726 -0.407 0.000 3.929 0.044 H4 #18 N2 #3 3.804 -0.025 0.010 -0.035 0.000 3.489 0.031 H4 #18 C3 #6 2.767 0.312 0.620 -0.309 0.000 3.599 0.028 H4 #18 C5 #8 2.806 0.286 0.579 -0.293 0.000 3.633 0.027 H4 #18 H1 #15 2.407 0.102 0.271 -0.169 0.000 2.970 0.022 H4 #18 H2 #16 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H5 #19 S1 #1 4.211 -0.038 0.018 -0.057 0.000 3.929 0.044 H5 #19 N2 #3 3.012 0.028 0.190 -0.162 0.000 3.489 0.031 H5 #19 C2 #5 2.712 0.411 0.762 -0.351 0.000 3.599 0.028 H5 #19 C5 #8 2.823 0.261 0.542 -0.282 0.000 3.633 0.027 H5 #19 C6 #9 2.630 0.961 1.483 -0.522 0.000 3.793 0.025 H5 #19 C7 #10 3.316 0.011 0.129 -0.118 0.000 3.793 0.025 H5 #19 C11 #14 3.273 0.023 0.151 -0.128 0.000 3.793 0.025 H5 #19 H4 #18 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H6 #20 N2 #3 3.337 -0.029 0.055 -0.083 0.000 3.489 0.031 H6 #20 C2 #5 3.064 0.042 0.202 -0.160 0.000 3.599 0.028 H6 #20 C5 #8 3.131 0.027 0.171 -0.145 0.000 3.633 0.027 H6 #20 C6 #9 3.088 0.106 0.293 -0.187 0.000 3.793 0.025 H6 #20 C7 #10 3.370 0.000 0.107 -0.106 0.000 3.793 0.025 H6 #20 H3 #17 3.105 -0.020 0.012 -0.032 0.000 2.970 0.022 H7 #21 N1 #2 2.827 0.203 0.470 -0.267 0.000 3.563 0.030 H7 #21 C5 #8 2.759 0.362 0.688 -0.326 0.000 3.633 0.027 H7 #21 C7 #10 2.698 0.727 1.170 -0.444 0.000 3.793 0.025 H7 #21 C8 #11 4.055 -0.021 0.010 -0.032 0.000 3.793 0.025 H7 #21 C11 #14 3.337 0.007 0.120 -0.113 0.000 3.793 0.025 H7 #21 H5 #19 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H7 #21 H6 #20 2.392 0.114 0.289 -0.176 0.000 2.970 0.022 H8 #22 C3 #6 3.256 -0.010 0.098 -0.108 5.562 3.599 0.028 H8 #22 C4 #7 2.729 0.377 0.714 -0.337 5.236 3.599 0.028 H8 #22 C9 #12 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H8 #22 C10 #13 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H8 #22 C11 #14 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H8 #22 H6 #20 3.021 -0.021 0.017 -0.039 0.000 2.970 0.022 H8 #22 H7 #21 2.552 0.023 0.139 -0.116 0.000 2.970 0.022 H9 #23 C6 #9 3.417 -0.007 0.090 -0.097 -1.546 3.793 0.025 H9 #23 C10 #13 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H9 #23 C11 #14 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H9 #23 H8 #22 2.467 0.062 0.206 -0.144 2.227 2.970 0.022 H10 #24 C6 #9 3.897 -0.024 0.017 -0.041 -1.811 3.793 0.025 H10 #24 C7 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H10 #24 C11 #14 3.401 -0.005 0.095 -0.100 -1.624 3.793 0.025 H10 #24 H9 #23 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H11 #25 C6 #9 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025 H11 #25 C7 #10 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H11 #25 C8 #11 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H11 #25 H10 #24 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H12 #26 N2 #3 2.549 0.674 1.149 -0.474 -13.338 3.489 0.031 H12 #26 C3 #6 3.649 -0.028 0.024 -0.051 4.970 3.599 0.028 H12 #26 C4 #7 2.768 0.309 0.617 -0.308 5.163 3.599 0.028 H12 #26 C5 #8 3.434 -0.023 0.056 -0.079 9.164 3.633 0.027 H12 #26 C7 #10 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H12 #26 C8 #11 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H12 #26 C9 #12 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H12 #26 H11 #25 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: QUINOLINIC ACID (NEUTRON STUDY) PYRIDINE-2,3-DICARBOXYLIC A 981051419 New Structure Name/Conformational Index: QUICNA01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C2 #1 CB C3 #2 CB C4 #3 CB C5 #4 CB C6 #5 CB C7 #6 CO2M C8 #7 CO2M H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HPD+ N1 #12 NPD+ O1 #13 O2CM O2 #14 O2CM O3 #15 O2CM O4 #16 O2CM OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C2 #1 37 C3 #2 37 C4 #3 37 C5 #4 37 C6 #5 37 C7 #6 41 C8 #7 41 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 36 N1 #12 58 O1 #13 32 O2 #14 32 O3 #15 32 O4 #16 32 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C2 #1 0.000 C3 #2 0.000 C4 #3 0.000 C5 #4 0.000 C6 #5 0.000 C7 #6 0.000 C8 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 N1 #12 1.000 O1 #13 -0.500 O2 #14 -0.500 O3 #15 -0.500 O4 #16 -0.500 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C2 #1 0.182 C3 #2 -0.179 C4 #3 -0.150 C5 #4 -0.150 C6 #5 0.211 C7 #6 0.979 C8 #7 0.979 H1 #8 0.150 H2 #9 0.150 H3 #10 0.150 H4 #11 0.457 N1 #12 -0.179 O1 #13 -0.900 O2 #14 -0.900 O3 #15 -0.900 O4 #16 -0.900 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -8.50686 Bond Stretching 1.99680 Angle Bending 11.75631 Out-of-Plane Bending 1.28082 Stretch-Bend -0.72368 Bond Torsion Rotatable Bonds 6.45213 Ring Bonds 0.50135 Total Torsion 6.95347 Nonbonded vdW Repulsion 38.60656 vdW Attraction -17.73168 Net vdW 20.87487 Electrostatic -50.64546 RMS gradient = 2.88E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C2 #1 C3 #2 37 37 0 1.388 1.374 0.014 0.078 5.573 C2 #1 C7 #6 37 41 0 1.494 1.468 0.026 0.212 4.537 C2 #1 N1 #12 37 58 0 1.352 1.326 0.026 0.345 7.432 C3 #2 C4 #3 37 37 0 1.409 1.374 0.035 0.446 5.573 C3 #2 C8 #7 37 41 0 1.484 1.468 0.016 0.081 4.537 C4 #3 C5 #4 37 37 0 1.391 1.374 0.017 0.113 5.573 C4 #3 H1 #8 37 5 0 1.091 1.084 0.007 0.016 5.306 C5 #4 C6 #5 37 37 0 1.384 1.374 0.010 0.040 5.573 C5 #4 H2 #9 37 5 0 1.084 1.084 0.000 0.000 5.306 C6 #5 H3 #10 37 5 0 1.081 1.084 -0.003 0.003 5.306 C6 #5 N1 #12 37 58 0 1.328 1.326 0.002 0.002 7.432 C7 #6 O1 #13 41 32 0 1.286 1.261 0.025 0.433 9.756 C7 #6 O2 #14 41 32 0 1.255 1.261 -0.006 0.026 9.756 C8 #7 O3 #15 41 32 0 1.266 1.261 0.005 0.014 9.756 C8 #7 O4 #16 41 32 0 1.267 1.261 0.006 0.028 9.756 H4 #11 N1 #12 36 58 0 1.038 1.019 0.019 0.158 6.610 TOTAL BOND STRAIN ENERGY = 1.9968 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 C2 #1 C7 37 37 41 0 131.721 119.572 12.149 2.642 0.892 C3 C2 #1 N1 37 37 58 0 117.950 120.052 -2.102 0.100 1.014 C7 C2 #1 N1 41 37 58 0 110.314 120.535 -10.221 2.373 0.967 C2 C3 #2 C4 37 37 37 0 118.522 119.977 -1.455 0.031 0.669 C2 C3 #2 C8 37 37 41 0 122.739 119.572 3.167 0.192 0.892 C4 C3 #2 C8 37 37 41 0 118.630 119.572 -0.942 0.017 0.892 C3 C4 #3 C5 37 37 37 0 120.848 119.977 0.871 0.011 0.669 C3 C4 #3 H1 37 37 5 0 118.424 120.571 -2.147 0.058 0.563 C5 C4 #3 H1 37 37 5 0 120.719 120.571 0.148 0.000 0.563 C4 C5 #4 C6 37 37 37 0 118.204 119.977 -1.773 0.047 0.669 C4 C5 #4 H2 37 37 5 0 120.459 120.571 -0.112 0.000 0.563 C6 C5 #4 H2 37 37 5 0 121.329 120.571 0.758 0.007 0.563 C5 C6 #5 H3 37 37 5 0 123.995 120.571 3.424 0.141 0.563 C5 C6 #5 N1 37 37 58 0 119.451 120.052 -0.601 0.008 1.014 H3 C6 #5 N1 5 37 58 0 116.553 113.316 3.237 0.157 0.699 C2 C7 #6 O1 37 41 32 0 109.020 118.871 -9.851 2.583 1.136 C2 C7 #6 O2 37 41 32 0 123.422 118.871 4.551 0.499 1.136 O1 C7 #6 O2 32 41 32 0 127.221 130.600 -3.379 0.303 1.181 C3 C8 #7 O3 37 41 32 0 115.398 118.871 -3.473 0.308 1.136 C3 C8 #7 O4 37 41 32 0 115.600 118.871 -3.271 0.273 1.136 O3 C8 #7 O4 32 41 32 0 128.272 130.600 -2.328 0.143 1.181 C2 N1 #12 C6 37 58 37 0 124.956 122.710 2.246 0.108 0.996 C2 N1 #12 H4 37 58 36 0 109.857 118.713 -8.856 1.187 0.650 C6 N1 #12 H4 37 58 36 0 125.187 118.713 6.474 0.570 0.650 TOTAL ANGLE STRAIN ENERGY = 11.7563 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 C2 #1 C7 37 37 41 0 131.721 12.149 0.014 0.129 0.300 C7 C2 #1 C3 41 37 37 0 131.721 12.149 0.026 0.240 0.300 C3 C2 #1 N1 37 37 58 0 117.950 -2.102 0.014 -0.022 0.300 N1 C2 #1 C3 58 37 37 0 117.950 -2.102 0.026 -0.041 0.300 C7 C2 #1 N1 41 37 58 0 110.314 -10.221 0.026 -0.202 0.300 N1 C2 #1 C7 58 37 41 0 110.314 -10.221 0.026 -0.201 0.300 C2 C3 #2 C4 37 37 37 0 118.522 -1.455 0.014 0.021 -0.411 C4 C3 #2 C2 37 37 37 0 118.522 -1.455 0.035 0.052 -0.411 C2 C3 #2 C8 37 37 41 0 122.739 3.167 0.014 0.034 0.300 C8 C3 #2 C2 41 37 37 0 122.739 3.167 0.016 0.038 0.300 C4 C3 #2 C8 37 37 41 0 118.630 -0.942 0.035 -0.025 0.300 C8 C3 #2 C4 41 37 37 0 118.630 -0.942 0.016 -0.011 0.300 C3 C4 #3 C5 37 37 37 0 120.848 0.871 0.035 -0.031 -0.411 C5 C4 #3 C3 37 37 37 0 120.848 0.871 0.017 -0.015 -0.411 C3 C4 #3 H1 37 37 5 0 118.424 -2.147 0.035 -0.047 0.250 H1 C4 #3 C3 5 37 37 0 118.424 -2.147 0.007 -0.010 0.279 C5 C4 #3 H1 37 37 5 0 120.719 0.148 0.017 0.002 0.250 H1 C4 #3 C5 5 37 37 0 120.719 0.148 0.007 0.001 0.279 C4 C5 #4 C6 37 37 37 0 118.204 -1.773 0.017 0.031 -0.411 C6 C5 #4 C4 37 37 37 0 118.204 -1.773 0.010 0.018 -0.411 C4 C5 #4 H2 37 37 5 0 120.459 -0.112 0.017 -0.001 0.250 H2 C5 #4 C4 5 37 37 0 120.459 -0.112 0.000 0.000 0.279 C6 C5 #4 H2 37 37 5 0 121.329 0.758 0.010 0.005 0.250 H2 C5 #4 C6 5 37 37 0 121.329 0.758 0.000 0.000 0.279 C5 C6 #5 H3 37 37 5 0 123.995 3.424 0.010 0.022 0.250 H3 C6 #5 C5 5 37 37 0 123.995 3.424 -0.003 -0.007 0.279 C5 C6 #5 N1 37 37 58 0 119.451 -0.601 0.010 -0.005 0.300 N1 C6 #5 C5 58 37 37 0 119.451 -0.601 0.002 -0.001 0.300 H3 C6 #5 N1 5 37 58 0 116.553 3.237 -0.003 -0.002 0.100 N1 C6 #5 H3 58 37 5 0 116.553 3.237 0.002 0.005 0.300 C2 C7 #6 O1 37 41 32 0 109.020 -9.851 0.026 -0.194 0.300 O1 C7 #6 C2 32 41 37 0 109.020 -9.851 0.025 -0.189 0.300 C2 C7 #6 O2 37 41 32 0 123.422 4.551 0.026 0.090 0.300 O2 C7 #6 C2 32 41 37 0 123.422 4.551 -0.006 -0.021 0.300 O1 C7 #6 O2 32 41 32 0 127.221 -3.379 0.025 -0.141 0.652 O2 C7 #6 O1 32 41 32 0 127.221 -3.379 -0.006 0.033 0.652 C3 C8 #7 O3 37 41 32 0 115.398 -3.473 0.016 -0.042 0.300 O3 C8 #7 C3 32 41 37 0 115.398 -3.473 0.005 -0.012 0.300 C3 C8 #7 O4 37 41 32 0 115.600 -3.271 0.016 -0.040 0.300 O4 C8 #7 C3 32 41 37 0 115.600 -3.271 0.006 -0.016 0.300 O3 C8 #7 O4 32 41 32 0 128.272 -2.328 0.005 -0.017 0.652 O4 C8 #7 O3 32 41 32 0 128.272 -2.328 0.006 -0.024 0.652 C2 N1 #12 C6 37 58 37 0 124.956 2.246 0.026 0.044 0.300 C6 N1 #12 C2 37 58 37 0 124.956 2.246 0.002 0.003 0.300 C2 N1 #12 H4 37 58 36 0 109.857 -8.856 0.026 -0.174 0.300 H4 N1 #12 C2 36 58 37 0 109.857 -8.856 0.019 -0.041 0.100 C6 N1 #12 H4 37 58 36 0 125.187 6.474 0.002 0.010 0.300 H4 N1 #12 C6 36 58 37 0 125.187 6.474 0.019 0.030 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7237 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 C2 C7 N1 #12 37 37 41 58 1.357 0.001 0.035 C3 C2 N1 C7 #6 37 37 58 41 -1.147 0.001 0.035 C7 C2 N1 C3 #2 41 37 58 37 1.080 0.001 0.035 C2 C3 C4 C8 #7 37 37 37 41 -3.246 0.008 0.035 C2 C3 C8 C4 #3 37 37 41 37 3.391 0.009 0.035 C4 C3 C8 C2 #1 37 37 41 37 -3.250 0.008 0.035 C3 C4 C5 H1 #8 37 37 37 5 -0.942 0.000 0.015 C3 C4 H1 C5 #4 37 37 5 37 0.920 0.000 0.015 C5 C4 H1 C3 #2 37 37 5 37 -0.941 0.000 0.015 C4 C5 C6 H2 #9 37 37 37 5 -0.869 0.000 0.015 C4 C5 H2 C6 #5 37 37 5 37 0.889 0.000 0.015 C6 C5 H2 C4 #3 37 37 5 37 -0.897 0.000 0.015 C5 C6 H3 N1 #12 37 37 5 58 -0.204 0.000 0.035 C5 C6 N1 H3 #10 37 37 58 5 0.195 0.000 0.035 H3 C6 N1 C5 #4 5 37 58 37 -0.190 0.000 0.035 C2 C7 O1 O2 #14 37 41 32 32 -5.196 0.107 0.180 C2 C7 O2 O1 #13 37 41 32 32 5.887 0.137 0.180 O1 C7 O2 C2 #1 32 41 32 37 -6.172 0.150 0.180 C3 C8 O3 O4 #16 37 41 32 32 8.076 0.257 0.180 C3 C8 O4 O3 #15 37 41 32 32 -8.090 0.258 0.180 O3 C8 O4 C3 #2 32 41 32 37 9.303 0.342 0.180 C2 N1 C6 H4 #11 37 58 37 36 0.000 0.000 0.025 C2 N1 H4 C6 #5 37 58 36 37 0.000 0.000 0.025 C6 N1 H4 C2 #1 37 58 36 37 0.000 0.000 0.025 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.2808 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C2 C3 #2 C4 #3 C5 37 37 37 37 0 1.602 0.005 0.000 7.000 0.000 C2 C3 #2 C4 #3 H1 37 37 37 5 0 -179.470 0.001 0.000 7.000 0.000 C2 C3 #2 C8 #7 O3 37 37 41 32 0 -70.575 1.601 0.000 1.800 0.000 C2 C3 #2 C8 #7 O4 37 37 41 32 0 118.388 1.393 0.000 1.800 0.000 C2 N1 #12 C6 #5 C5 37 58 37 37 0 -0.248 0.000 0.000 6.000 0.000 C2 N1 #12 C6 #5 H3 37 58 37 5 0 179.534 0.000 0.000 6.000 0.000 C3 C2 #1 C7 #6 O1 37 37 41 32 0 172.525 0.030 0.000 1.800 0.000 C3 C2 #1 C7 #6 O2 37 37 41 32 0 -13.703 0.101 0.000 1.800 0.000 C3 C2 #1 N1 #12 C6 37 37 58 37 0 2.438 0.011 0.000 6.000 0.000 C3 C2 #1 N1 #12 H4 37 37 58 36 0 -177.562 0.011 0.000 6.000 0.000 C3 C4 #3 C5 #4 C6 37 37 37 37 0 0.548 0.001 0.000 7.000 0.000 C3 C4 #3 C5 #4 H2 37 37 37 5 0 179.540 0.000 0.000 7.000 0.000 C4 C3 #2 C2 #1 C7 37 37 37 41 0 175.461 0.044 0.000 7.000 0.000 C4 C3 #2 C2 #1 N1 37 37 37 58 0 -3.002 0.019 0.000 7.000 0.000 C4 C3 #2 C8 #7 O3 37 37 41 32 0 105.561 1.670 0.000 1.800 0.000 C4 C3 #2 C8 #7 O4 37 37 41 32 0 -65.477 1.490 0.000 1.800 0.000 C4 C5 #4 C6 #5 H3 37 37 37 5 0 178.974 0.002 0.000 7.000 0.000 C4 C5 #4 C6 #5 N1 37 37 37 58 0 -1.261 0.003 0.000 7.000 0.000 C5 C4 #3 C3 #2 C8 37 37 37 41 0 -174.699 0.060 0.000 7.000 0.000 C5 C6 #5 N1 #12 H4 37 37 58 36 0 179.751 0.000 0.000 6.000 0.000 C6 C5 #4 C4 #3 H1 37 37 37 5 0 -178.356 0.006 0.000 7.000 0.000 C6 N1 #12 C2 #1 C7 37 58 37 41 0 -176.340 0.024 0.000 6.000 0.000 C7 C2 #1 C3 #2 C8 41 37 37 41 0 -8.399 0.149 0.000 7.000 0.000 C7 C2 #1 N1 #12 H4 41 37 58 36 0 3.660 0.024 0.000 6.000 0.000 C8 C3 #2 C2 #1 N1 41 37 37 58 0 173.137 0.100 0.000 7.000 0.000 C8 C3 #2 C4 #3 H1 41 37 37 5 0 4.230 0.038 0.000 7.000 0.000 H1 C4 #3 C5 #4 H2 5 37 37 5 0 0.636 0.001 0.000 7.000 0.000 H2 C5 #4 C6 #5 H3 5 37 37 5 0 -0.008 0.000 0.000 7.000 0.000 H2 C5 #4 C6 #5 N1 5 37 37 58 0 179.757 0.000 0.000 7.000 0.000 H3 C6 #5 N1 #12 H4 5 37 58 36 0 -0.466 0.000 0.000 6.000 0.000 N1 C2 #1 C7 #6 O1 58 37 41 32 0 -8.922 0.043 0.000 1.800 0.000 N1 C2 #1 C7 #6 O2 58 37 41 32 0 164.850 0.123 0.000 1.800 0.000 TOTAL TORSION STRAIN ENERGY = 6.9535 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -23.318 20.875 38.607 -17.732 -50.645 6.452 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #4 C2 #1 2.785 4.098 5.991 -1.894 -2.398 4.193 0.068 C6 #5 C3 #2 2.767 4.352 6.323 -1.971 -3.339 4.193 0.068 C7 #6 C4 #3 3.855 -0.055 0.143 -0.199 -9.366 4.095 0.067 C7 #6 C5 #4 4.254 -0.063 0.041 -0.104 -11.330 4.095 0.067 C7 #6 C6 #5 3.622 0.009 0.307 -0.298 14.011 4.095 0.067 C8 #7 C5 #4 3.774 -0.042 0.186 -0.228 -9.563 4.095 0.067 C8 #7 C6 #5 4.247 -0.064 0.042 -0.105 15.962 4.095 0.067 C8 #7 C7 #6 3.193 0.391 0.962 -0.571 73.616 3.984 0.068 H1 #8 C2 #1 3.385 -0.002 0.101 -0.103 1.979 3.793 0.025 H1 #8 C6 #5 3.380 -0.001 0.103 -0.104 2.298 3.793 0.025 H1 #8 C8 #7 2.662 0.574 0.984 -0.410 13.485 3.633 0.027 H2 #9 C2 #1 3.869 -0.024 0.019 -0.043 2.313 3.793 0.025 H2 #9 C3 #2 3.419 -0.007 0.090 -0.097 -1.928 3.793 0.025 H2 #9 H1 #8 2.498 0.045 0.178 -0.133 2.199 2.970 0.022 H3 #10 C2 #1 3.316 0.012 0.130 -0.118 2.020 3.793 0.025 H3 #10 C3 #2 3.845 -0.024 0.021 -0.045 -2.289 3.793 0.025 H3 #10 C4 #3 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H3 #10 H2 #9 2.552 0.023 0.139 -0.116 2.153 2.970 0.022 H4 #11 C3 #2 3.224 -0.027 0.062 -0.089 -6.223 3.403 0.031 H4 #11 C5 #4 3.318 -0.031 0.043 -0.074 -5.069 3.403 0.031 H4 #11 C7 #6 2.265 1.422 2.164 -0.741 48.137 3.299 0.033 H4 #11 H3 #10 2.412 0.018 0.128 -0.109 6.934 2.792 0.021 N1 #12 C4 #3 2.695 3.166 4.739 -1.573 2.436 3.975 0.064 N1 #12 C8 #7 3.731 -0.066 0.099 -0.165 -11.542 3.846 0.068 N1 #12 H2 #9 3.332 -0.032 0.044 -0.076 -1.977 3.409 0.033 O1 #13 C3 #2 3.620 -0.034 0.195 -0.229 10.934 3.955 0.064 O1 #13 C6 #5 3.697 -0.049 0.151 -0.200 -16.831 3.955 0.064 O1 #13 C8 #7 4.407 -0.043 0.011 -0.054 -65.653 3.823 0.068 O1 #13 H4 #11 1.758 0.612 0.970 -0.358 -75.546 2.494 0.019 O1 #13 N1 #12 2.391 5.097 7.352 -2.255 16.436 3.650 0.074 O2 #14 C3 #2 3.119 0.485 1.086 -0.600 12.660 3.955 0.064 O2 #14 C4 #3 4.490 -0.044 0.012 -0.056 9.874 3.955 0.064 O2 #14 C8 #7 3.109 0.301 0.824 -0.523 -92.628 3.823 0.068 O2 #14 N1 #12 3.510 -0.070 0.122 -0.191 11.272 3.650 0.074 O3 #15 C2 #1 3.082 0.586 1.235 -0.649 -13.026 3.955 0.064 O3 #15 C4 #3 3.300 0.164 0.582 -0.417 10.035 3.955 0.064 O3 #15 C5 #4 4.499 -0.043 0.012 -0.055 9.854 3.955 0.064 O3 #15 C7 #6 3.489 -0.033 0.215 -0.248 -82.686 3.823 0.068 O3 #15 H1 #8 3.445 -0.034 0.026 -0.059 -12.828 3.368 0.034 O3 #15 O2 #14 3.324 -0.044 0.222 -0.266 79.726 3.620 0.076 O4 #16 C2 #1 3.418 0.056 0.389 -0.333 -11.764 3.955 0.064 O4 #16 C4 #3 2.998 0.870 1.645 -0.774 11.031 3.955 0.064 O4 #16 C5 #4 4.329 -0.051 0.020 -0.071 10.238 3.955 0.064 O4 #16 C7 #6 4.040 -0.062 0.033 -0.095 -71.546 3.823 0.068 O4 #16 H1 #8 2.868 0.051 0.247 -0.196 -15.364 3.368 0.034 O4 #16 O2 #14 3.757 -0.072 0.047 -0.120 70.660 3.620 0.076 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-(1-(3-METHOXYCARBONYL-O-ETHYLPSEUDOUREIDO))URACIL 981051419 New Structure Name/Conformational Index: SABNOY RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 CONN N2 #3 NC=O C2 #4 C=ON C3 #5 C=C C4 #6 C=C N3 #7 NC=N C5 #8 C=N N4 #9 N=C C6 #10 C=ON O1 #11 OC=O C7 #12 CR O2 #13 O=CN C8 #14 CR C9 #15 CR O3 #16 O=CN O4 #17 O=CN O5 #18 OC=N H1 #19 HNCO H2 #20 HNCO H3 #21 HC H4 #22 HNCN H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 3 N2 #3 10 C2 #4 3 C3 #5 2 C4 #6 2 N3 #7 40 C5 #8 3 N4 #9 9 C6 #10 3 O1 #11 6 C7 #12 1 O2 #13 7 C8 #14 1 C9 #15 1 O3 #16 7 O4 #17 7 O5 #18 6 H1 #19 28 H2 #20 28 H3 #21 5 H4 #22 28 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 N4 #9 0.000 C6 #10 0.000 O1 #11 0.000 C7 #12 0.000 O2 #13 0.000 C8 #14 0.000 C9 #15 0.000 O3 #16 0.000 O4 #17 0.000 O5 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.539 C1 #2 0.690 N2 #3 -0.490 C2 #4 0.616 C3 #5 0.114 C4 #6 -0.041 N3 #7 -0.550 C5 #8 0.650 N4 #9 -0.661 C6 #10 0.931 O1 #11 -0.430 C7 #12 0.280 O2 #13 -0.570 C8 #14 0.280 C9 #15 0.000 O3 #16 -0.570 O4 #17 -0.570 O5 #18 -0.430 H1 #19 0.370 H2 #20 0.370 H3 #21 0.150 H4 #22 0.400 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -164.85432 Bond Stretching 1.08340 Angle Bending 11.69160 Out-of-Plane Bending 0.00000 Stretch-Bend 0.24655 Bond Torsion Rotatable Bonds -0.23592 Ring Bonds 3.41800 Total Torsion 3.18208 Nonbonded vdW Repulsion 56.46343 vdW Attraction -28.33528 Net vdW 28.12815 Electrostatic -209.18611 RMS gradient = 3.68E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 3 0 1.365 1.369 -0.004 0.007 5.829 N1 #1 C4 #6 10 2 0 1.369 1.362 0.007 0.023 6.329 N1 #1 H1 #19 10 28 0 1.014 1.015 -0.001 0.000 6.663 C1 #2 N2 #3 3 10 0 1.362 1.369 -0.007 0.020 5.829 C1 #2 O4 #17 3 7 0 1.226 1.222 0.004 0.013 12.950 N2 #3 C2 #4 10 3 0 1.365 1.369 -0.004 0.007 5.829 N2 #3 H2 #20 10 28 0 1.007 1.015 -0.008 0.028 6.663 C2 #4 C3 #5 3 2 1 1.510 1.468 0.042 0.522 4.565 C2 #4 O3 #16 3 7 0 1.230 1.222 0.008 0.055 12.950 C3 #5 C4 #6 2 2 0 1.342 1.333 0.009 0.052 9.505 C3 #5 N3 #7 2 40 0 1.383 1.370 0.013 0.067 6.110 C4 #6 H3 #21 2 5 0 1.084 1.083 0.001 0.000 5.170 N3 #7 C5 #8 40 3 0 1.369 1.370 -0.001 0.000 6.110 N3 #7 H4 #22 40 28 0 1.028 1.018 0.010 0.047 6.576 C5 #8 N4 #9 3 9 0 1.290 1.290 0.000 0.000 10.077 C5 #8 O5 #18 3 6 0 1.363 1.355 0.008 0.025 5.801 N4 #9 C6 #10 9 3 1 1.361 1.364 -0.003 0.004 6.273 C6 #10 O1 #11 3 6 0 1.359 1.355 0.004 0.007 5.801 C6 #10 O2 #13 3 7 0 1.225 1.222 0.003 0.006 12.950 O1 #11 C7 #12 6 1 0 1.426 1.418 0.008 0.023 5.047 C7 #12 H5 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #12 H6 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #12 H7 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #14 C9 #15 1 1 0 1.516 1.508 0.008 0.021 4.258 C8 #14 O5 #18 1 6 0 1.439 1.418 0.021 0.147 5.047 C8 #14 H8 #26 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #14 H9 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #15 H10 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #15 H11 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #15 H12 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.0834 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 3 10 2 0 123.930 120.703 3.227 0.223 1.000 C1 N1 #1 H1 3 10 28 0 115.770 120.277 -4.507 0.264 0.575 C4 N1 #1 H1 2 10 28 0 120.300 118.553 1.747 0.042 0.638 N1 C1 #2 N2 10 3 10 0 115.418 114.923 0.495 0.009 1.612 N1 C1 #2 O4 10 3 7 0 122.088 127.152 -5.064 0.528 0.907 N2 C1 #2 O4 10 3 7 0 122.494 127.152 -4.658 0.445 0.907 C1 N2 #3 C2 3 10 3 0 125.053 120.274 4.779 0.343 0.709 C1 N2 #3 H2 3 10 28 0 117.328 120.277 -2.949 0.112 0.575 C2 N2 #3 H2 3 10 28 0 117.619 120.277 -2.658 0.091 0.575 N2 C2 #4 C3 10 3 2 1 117.624 111.721 5.903 0.763 1.042 N2 C2 #4 O3 10 3 7 0 121.955 127.152 -5.197 0.556 0.907 C3 C2 #4 O3 2 3 7 1 120.421 122.623 -2.202 0.101 0.936 C2 C3 #5 C4 3 2 2 1 115.291 111.297 3.994 0.185 0.545 C2 C3 #5 N3 3 2 40 1 114.766 116.408 -1.642 0.061 1.024 C4 C3 #5 N3 2 2 40 0 129.944 126.830 3.114 0.161 0.773 N1 C4 #6 C3 10 2 2 0 122.685 120.828 1.857 0.075 1.003 N1 C4 #6 H3 10 2 5 0 114.715 114.859 -0.144 0.000 0.667 C3 C4 #6 H3 2 2 5 0 122.600 121.004 1.596 0.030 0.535 C3 N3 #7 C5 2 40 3 0 134.179 121.660 12.519 3.076 0.981 C3 N3 #7 H4 2 40 28 0 111.511 111.053 0.458 0.004 0.767 C5 N3 #7 H4 3 40 28 0 114.310 114.808 -0.498 0.004 0.700 N3 C5 #8 N4 40 3 9 0 128.839 128.078 0.761 0.011 0.844 N3 C5 #8 O5 40 3 6 0 112.745 113.565 -0.820 0.020 1.371 N4 C5 #8 O5 9 3 6 0 118.416 119.478 -1.062 0.032 1.275 C5 N4 #9 C6 3 9 3 1 119.264 111.488 7.776 1.509 1.204 N4 C6 #10 O1 9 3 6 1 109.198 111.868 -2.670 0.225 1.416 N4 C6 #10 O2 9 3 7 1 126.418 127.084 -0.666 0.011 1.147 O1 C6 #10 O2 6 3 7 0 124.385 124.425 -0.040 0.000 1.155 C6 O1 #11 C7 3 6 1 0 114.134 108.055 6.079 0.716 0.923 O1 C7 #12 H5 6 1 5 0 108.066 108.577 -0.511 0.004 0.781 O1 C7 #12 H6 6 1 5 0 110.574 108.577 1.997 0.067 0.781 O1 C7 #12 H7 6 1 5 0 110.573 108.577 1.996 0.067 0.781 H5 C7 #12 H6 5 1 5 0 108.378 108.836 -0.458 0.002 0.516 H5 C7 #12 H7 5 1 5 0 108.373 108.836 -0.463 0.002 0.516 H6 C7 #12 H7 5 1 5 0 110.783 108.836 1.947 0.042 0.516 C9 C8 #14 O5 1 1 6 0 107.914 108.133 -0.219 0.001 0.992 C9 C8 #14 H8 1 1 5 0 109.686 110.549 -0.863 0.010 0.636 C9 C8 #14 H9 1 1 5 0 109.686 110.549 -0.863 0.010 0.636 O5 C8 #14 H8 6 1 5 0 109.708 108.577 1.131 0.022 0.781 O5 C8 #14 H9 6 1 5 0 109.709 108.577 1.132 0.022 0.781 H8 C8 #14 H9 5 1 5 0 110.104 108.836 1.268 0.018 0.516 C8 C9 #15 H10 1 1 5 0 110.599 110.549 0.050 0.000 0.636 C8 C9 #15 H11 1 1 5 0 110.598 110.549 0.049 0.000 0.636 C8 C9 #15 H12 1 1 5 0 110.919 110.549 0.370 0.002 0.636 H10 C9 #15 H11 5 1 5 0 106.878 108.836 -1.958 0.044 0.516 H10 C9 #15 H12 5 1 5 0 108.869 108.836 0.033 0.000 0.516 H11 C9 #15 H12 5 1 5 0 108.867 108.836 0.031 0.000 0.516 C5 O5 #18 C8 3 6 1 0 117.765 108.055 9.710 1.778 0.923 TOTAL ANGLE STRAIN ENERGY = 11.6916 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 3 10 2 0 123.930 3.227 -0.004 -0.010 0.300 C4 N1 #1 C1 2 10 3 0 123.930 3.227 0.007 0.017 0.300 C1 N1 #1 H1 3 10 28 0 115.770 -4.507 -0.004 0.006 0.137 H1 N1 #1 C1 28 10 3 0 115.770 -4.507 -0.001 0.001 0.066 C4 N1 #1 H1 2 10 28 0 120.300 1.747 0.007 0.009 0.300 H1 N1 #1 C4 28 10 2 0 120.300 1.747 -0.001 0.000 0.100 N1 C1 #2 N2 10 3 10 0 115.418 0.495 -0.004 -0.005 1.050 N2 C1 #2 N1 10 3 10 0 115.418 0.495 -0.007 -0.009 1.050 N1 C1 #2 O4 10 3 7 0 122.088 -5.064 -0.004 0.018 0.353 O4 C1 #2 N1 7 3 10 0 122.088 -5.064 0.004 -0.036 0.771 N2 C1 #2 O4 10 3 7 0 122.494 -4.658 -0.007 0.028 0.353 O4 C1 #2 N2 7 3 10 0 122.494 -4.658 0.004 -0.033 0.771 C1 N2 #3 C2 3 10 3 0 125.053 4.779 -0.007 0.018 -0.219 C2 N2 #3 C1 3 10 3 0 125.053 4.779 -0.004 0.011 -0.219 C1 N2 #3 H2 3 10 28 0 117.328 -2.949 -0.007 0.007 0.137 H2 N2 #3 C1 28 10 3 0 117.328 -2.949 -0.008 0.004 0.066 C2 N2 #3 H2 3 10 28 0 117.619 -2.658 -0.004 0.004 0.137 H2 N2 #3 C2 28 10 3 0 117.619 -2.658 -0.008 0.003 0.066 N2 C2 #4 C3 10 3 2 1 117.624 5.903 -0.004 -0.037 0.600 C3 C2 #4 N2 2 3 10 1 117.624 5.903 0.042 0.184 0.298 N2 C2 #4 O3 10 3 7 0 121.955 -5.197 -0.004 0.019 0.353 O3 C2 #4 N2 7 3 10 0 121.955 -5.197 0.008 -0.078 0.771 C3 C2 #4 O3 2 3 7 1 120.421 -2.202 0.042 -0.049 0.214 O3 C2 #4 C3 7 3 2 1 120.421 -2.202 0.008 -0.034 0.794 C2 C3 #5 C4 3 2 2 2 115.291 3.994 0.042 0.047 0.112 C4 C3 #5 C2 2 2 3 2 115.291 3.994 0.009 0.014 0.155 C2 C3 #5 N3 3 2 40 1 114.766 -1.642 0.042 -0.051 0.300 N3 C3 #5 C2 40 2 3 1 114.766 -1.642 0.013 -0.015 0.300 C4 C3 #5 N3 2 2 40 0 129.944 3.114 0.009 0.020 0.289 N3 C3 #5 C4 40 2 2 0 129.944 3.114 0.013 0.038 0.390 N1 C4 #6 C3 10 2 2 0 122.685 1.857 0.007 0.010 0.300 C3 C4 #6 N1 2 2 10 0 122.685 1.857 0.009 0.012 0.300 N1 C4 #6 H3 10 2 5 0 114.715 -0.144 0.007 -0.001 0.300 H3 C4 #6 N1 5 2 10 0 114.715 -0.144 0.001 0.000 0.100 C3 C4 #6 H3 2 2 5 0 122.600 1.596 0.009 0.007 0.207 H3 C4 #6 C3 5 2 2 0 122.600 1.596 0.001 0.000 0.157 C3 N3 #7 C5 2 40 3 0 134.179 12.519 0.013 0.118 0.300 C5 N3 #7 C3 3 40 2 0 134.179 12.519 -0.001 -0.005 0.300 C3 N3 #7 H4 2 40 28 0 111.511 0.458 0.013 0.005 0.342 H4 N3 #7 C3 28 40 2 0 111.511 0.458 0.010 0.002 0.156 C5 N3 #7 H4 3 40 28 0 114.310 -0.498 -0.001 0.000 0.228 H4 N3 #7 C5 28 40 3 0 114.310 -0.498 0.010 -0.001 0.104 N3 C5 #8 N4 40 3 9 0 128.839 0.761 -0.001 0.000 0.260 N4 C5 #8 N3 9 3 40 0 128.839 0.761 0.000 0.000 0.680 N3 C5 #8 O5 40 3 6 0 112.745 -0.820 -0.001 0.000 0.300 O5 C5 #8 N3 6 3 40 0 112.745 -0.820 0.008 -0.005 0.300 N4 C5 #8 O5 9 3 6 0 118.416 -1.062 0.000 0.000 0.300 O5 C5 #8 N4 6 3 9 0 118.416 -1.062 0.008 -0.006 0.300 C5 N4 #9 C6 3 9 3 1 119.264 7.776 0.000 0.001 0.300 C6 N4 #9 C5 3 9 3 1 119.264 7.776 -0.003 -0.017 0.300 N4 C6 #10 O1 9 3 6 2 109.198 -2.670 -0.003 0.006 0.300 O1 C6 #10 N4 6 3 9 2 109.198 -2.670 0.004 -0.008 0.300 N4 C6 #10 O2 9 3 7 2 126.418 -0.666 -0.003 0.001 0.300 O2 C6 #10 N4 7 3 9 2 126.418 -0.666 0.003 -0.001 0.300 O1 C6 #10 O2 6 3 7 0 124.385 -0.040 0.004 0.000 0.494 O2 C6 #10 O1 7 3 6 0 124.385 -0.040 0.003 0.000 0.578 C6 O1 #11 C7 3 6 1 0 114.134 6.079 0.004 0.016 0.252 C7 O1 #11 C6 1 6 3 0 114.134 6.079 0.008 -0.019 -0.153 O1 C7 #12 H5 6 1 5 0 108.066 -0.511 0.008 -0.005 0.436 H5 C7 #12 O1 5 1 6 0 108.066 -0.511 0.001 0.000 0.013 O1 C7 #12 H6 6 1 5 0 110.574 1.997 0.008 0.018 0.436 H6 C7 #12 O1 5 1 6 0 110.574 1.997 0.002 0.000 0.013 O1 C7 #12 H7 6 1 5 0 110.573 1.996 0.008 0.018 0.436 H7 C7 #12 O1 5 1 6 0 110.573 1.996 0.002 0.000 0.013 H5 C7 #12 H6 5 1 5 0 108.378 -0.458 0.001 0.000 0.115 H6 C7 #12 H5 5 1 5 0 108.378 -0.458 0.002 0.000 0.115 H5 C7 #12 H7 5 1 5 0 108.373 -0.463 0.001 0.000 0.115 H7 C7 #12 H5 5 1 5 0 108.373 -0.463 0.002 0.000 0.115 H6 C7 #12 H7 5 1 5 0 110.783 1.947 0.002 0.001 0.115 H7 C7 #12 H6 5 1 5 0 110.783 1.947 0.002 0.001 0.115 C9 C8 #14 O5 1 1 6 0 107.914 -0.219 0.008 -0.001 0.173 O5 C8 #14 C9 6 1 1 0 107.914 -0.219 0.021 -0.005 0.417 C9 C8 #14 H8 1 1 5 0 109.686 -0.863 0.008 -0.004 0.227 H8 C8 #14 C9 5 1 1 0 109.686 -0.863 0.003 0.000 0.070 C9 C8 #14 H9 1 1 5 0 109.686 -0.863 0.008 -0.004 0.227 H9 C8 #14 C9 5 1 1 0 109.686 -0.863 0.002 0.000 0.070 O5 C8 #14 H8 6 1 5 0 109.708 1.131 0.021 0.025 0.436 H8 C8 #14 O5 5 1 6 0 109.708 1.131 0.003 0.000 0.013 O5 C8 #14 H9 6 1 5 0 109.709 1.132 0.021 0.025 0.436 H9 C8 #14 O5 5 1 6 0 109.709 1.132 0.002 0.000 0.013 H8 C8 #14 H9 5 1 5 0 110.104 1.268 0.003 0.001 0.115 H9 C8 #14 H8 5 1 5 0 110.104 1.268 0.002 0.001 0.115 C8 C9 #15 H10 1 1 5 0 110.599 0.050 0.008 0.000 0.227 H10 C9 #15 C8 5 1 1 0 110.599 0.050 0.002 0.000 0.070 C8 C9 #15 H11 1 1 5 0 110.598 0.049 0.008 0.000 0.227 H11 C9 #15 C8 5 1 1 0 110.598 0.049 0.002 0.000 0.070 C8 C9 #15 H12 1 1 5 0 110.919 0.370 0.008 0.002 0.227 H12 C9 #15 C8 5 1 1 0 110.919 0.370 0.001 0.000 0.070 H10 C9 #15 H11 5 1 5 0 106.878 -1.958 0.002 -0.001 0.115 H11 C9 #15 H10 5 1 5 0 106.878 -1.958 0.002 -0.001 0.115 H10 C9 #15 H12 5 1 5 0 108.869 0.033 0.002 0.000 0.115 H12 C9 #15 H10 5 1 5 0 108.869 0.033 0.001 0.000 0.115 H11 C9 #15 H12 5 1 5 0 108.867 0.031 0.002 0.000 0.115 H12 C9 #15 H11 5 1 5 0 108.867 0.031 0.001 0.000 0.115 C5 O5 #18 C8 3 6 1 0 117.765 9.710 0.008 0.048 0.252 C8 O5 #18 C5 1 6 3 0 117.765 9.710 0.021 -0.077 -0.153 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2466 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 H1 #19 3 10 2 28 0.000 0.000 -0.020 C1 N1 H1 C4 #6 3 10 28 2 0.000 0.000 -0.020 C4 N1 H1 C1 #2 2 10 28 3 0.000 0.000 -0.020 N1 C1 N2 O4 #17 10 3 10 7 0.000 0.000 0.113 N1 C1 O4 N2 #3 10 3 7 10 0.000 0.000 0.113 N2 C1 O4 N1 #1 10 3 7 10 0.000 0.000 0.113 C1 N2 C2 H2 #20 3 10 3 28 0.000 0.000 -0.030 C1 N2 H2 C2 #4 3 10 28 3 0.000 0.000 -0.030 C2 N2 H2 C1 #2 3 10 28 3 0.000 0.000 -0.030 N2 C2 C3 O3 #16 10 3 2 7 0.000 0.000 0.116 N2 C2 O3 C3 #5 10 3 7 2 0.000 0.000 0.116 C3 C2 O3 N2 #3 2 3 7 10 0.000 0.000 0.116 C2 C3 C4 N3 #7 3 2 2 40 0.000 0.000 0.020 C2 C3 N3 C4 #6 3 2 40 2 0.000 0.000 0.020 C4 C3 N3 C2 #4 2 2 40 3 0.000 0.000 0.020 N1 C4 C3 H3 #21 10 2 2 5 0.000 0.000 0.020 N1 C4 H3 C3 #5 10 2 5 2 0.000 0.000 0.020 C3 C4 H3 N1 #1 2 2 5 10 0.000 0.000 0.020 C3 N3 C5 H4 #22 2 40 3 28 0.000 0.000 -0.005 C3 N3 H4 C5 #8 2 40 28 3 0.000 0.000 -0.005 C5 N3 H4 C3 #5 3 40 28 2 0.000 0.000 -0.005 N3 C5 N4 O5 #18 40 3 9 6 0.000 0.000 0.130 N3 C5 O5 N4 #9 40 3 6 9 0.000 0.000 0.130 N4 C5 O5 N3 #7 9 3 6 40 0.000 0.000 0.130 N4 C6 O1 O2 #13 9 3 6 7 0.000 0.000 0.130 N4 C6 O2 O1 #11 9 3 7 6 0.000 0.000 0.130 O1 C6 O2 N4 #9 6 3 7 9 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 10 3 10 3 0 0.005 0.000 0.000 6.000 0.000 N1 C1 #2 N2 #3 H2 10 3 10 28 0 -179.998 0.000 0.000 3.495 1.291 N1 C4 #6 C3 #5 C2 10 2 2 3 0 0.000 0.000 0.000 12.000 0.000 N1 C4 #6 C3 #5 N3 10 2 2 40 0 179.996 0.000 0.000 12.000 0.000 C1 N1 #1 C4 #6 C3 3 10 2 2 0 0.007 0.000 0.000 6.000 0.000 C1 N1 #1 C4 #6 H3 3 10 2 5 0 -179.998 0.000 0.000 6.000 0.000 C1 N2 #3 C2 #4 C3 3 10 3 2 2 0.001 0.000 0.000 6.000 0.000 C1 N2 #3 C2 #4 O3 3 10 3 7 0 179.996 0.000 0.776 -0.585 -0.145 N2 C1 #2 N1 #1 C4 10 3 10 2 0 -0.009 0.000 0.000 6.000 0.000 N2 C1 #2 N1 #1 H1 10 3 10 28 0 179.997 0.000 0.000 3.495 1.291 N2 C2 #4 C3 #5 C4 10 3 2 2 1 -0.003 0.475 0.095 1.583 0.380 N2 C2 #4 C3 #5 N3 10 3 2 40 1 -180.000 0.000 0.000 2.500 0.000 C2 N2 #3 C1 #2 O4 3 10 3 7 0 179.996 0.000 0.776 -0.585 -0.145 C2 C3 #5 C4 #6 H3 3 2 2 5 0 -179.996 0.000 0.000 12.000 0.000 C2 C3 #5 N3 #7 C5 3 2 40 3 2 -179.999 0.000 0.000 3.600 0.000 C2 C3 #5 N3 #7 H4 3 2 40 28 2 -0.004 0.000 0.000 3.600 0.000 C3 C2 #4 N2 #3 H2 2 3 10 28 2 -179.996 0.000 -0.287 7.142 0.120 C3 C4 #6 N1 #1 H1 2 2 10 28 0 -179.999 0.000 0.000 6.000 0.000 C3 N3 #7 C5 #8 N4 2 40 3 9 0 -179.999 0.000 0.000 3.900 0.000 C3 N3 #7 C5 #8 O5 2 40 3 6 0 -0.007 0.000 0.000 3.900 0.000 C4 N1 #1 C1 #2 O4 2 10 3 7 0 -180.000 0.000 0.000 6.000 0.000 C4 C3 #5 C2 #4 O3 2 2 3 7 1 -179.998 0.000 0.362 1.978 0.000 C4 C3 #5 N3 #7 C5 2 2 40 3 0 0.005 0.000 0.000 3.700 0.000 C4 C3 #5 N3 #7 H4 2 2 40 28 0 -180.000 0.000 0.000 3.756 -0.530 N3 C3 #5 C2 #4 O3 40 2 3 7 1 0.005 0.000 0.000 2.500 0.000 N3 C3 #5 C4 #6 H3 40 2 2 5 0 0.000 0.000 0.000 12.000 0.000 N3 C5 #8 N4 #9 C6 40 3 9 3 0 -0.009 0.000 0.000 16.000 0.000 N3 C5 #8 O5 #18 C8 40 3 6 1 0 -179.999 0.000 0.000 5.500 0.000 C5 N4 #9 C6 #10 O1 3 9 3 6 1 -179.998 0.000 0.000 1.800 0.000 C5 N4 #9 C6 #10 O2 3 9 3 7 1 0.008 0.000 0.000 1.800 0.000 C5 O5 #18 C8 #14 C9 3 6 1 1 0 -179.998 0.000 -0.547 0.000 0.320 C5 O5 #18 C8 #14 H8 3 6 1 5 0 60.539 0.427 0.572 0.000 -0.304 C5 O5 #18 C8 #14 H9 3 6 1 5 0 -60.535 0.427 0.572 0.000 -0.304 N4 C5 #8 N3 #7 H4 9 3 40 28 0 0.005 1.079 1.496 4.369 -0.417 N4 C5 #8 O5 #18 C8 9 3 6 1 0 -0.006 0.000 0.000 5.500 0.000 N4 C6 #10 O1 #11 C7 9 3 6 1 2 -179.998 0.000 0.000 5.500 0.000 C6 N4 #9 C5 #8 O5 3 9 3 6 0 179.999 0.000 0.000 16.000 0.000 C6 O1 #11 C7 #12 H5 3 6 1 5 0 179.999 0.000 0.572 0.000 -0.304 C6 O1 #11 C7 #12 H6 3 6 1 5 0 -61.534 0.422 0.572 0.000 -0.304 C6 O1 #11 C7 #12 H7 3 6 1 5 0 61.538 0.422 0.572 0.000 -0.304 C7 O1 #11 C6 #10 O2 1 6 3 7 0 -0.004 -0.253 0.682 7.184 -0.935 O3 C2 #4 N2 #3 H2 7 3 10 28 0 -0.001 0.981 1.435 4.975 -0.454 O4 C1 #2 N1 #1 H1 7 3 10 28 0 0.006 0.981 1.435 4.975 -0.454 O4 C1 #2 N2 #3 H2 7 3 10 28 0 -0.007 0.981 1.435 4.975 -0.454 O5 C5 #8 N3 #7 H4 6 3 40 28 0 179.998 0.000 0.000 3.900 0.000 O5 C8 #14 C9 #15 H10 6 1 1 5 0 -59.101 0.295 -0.654 1.072 0.279 O5 C8 #14 C9 #15 H11 6 1 1 5 0 59.103 0.295 -0.654 1.072 0.279 O5 C8 #14 C9 #15 H12 6 1 1 5 0 180.000 0.000 -0.654 1.072 0.279 H1 N1 #1 C4 #6 H3 28 10 2 5 0 -0.003 0.000 0.000 6.000 0.000 H8 C8 #14 C9 #15 H10 5 1 1 5 0 60.376 -0.835 0.284 -1.386 0.314 H8 C8 #14 C9 #15 H11 5 1 1 5 0 178.579 0.000 0.284 -1.386 0.314 H8 C8 #14 C9 #15 H12 5 1 1 5 0 -60.524 -0.838 0.284 -1.386 0.314 H9 C8 #14 C9 #15 H10 5 1 1 5 0 -178.578 0.000 0.284 -1.386 0.314 H9 C8 #14 C9 #15 H11 5 1 1 5 0 -60.374 -0.835 0.284 -1.386 0.314 H9 C8 #14 C9 #15 H12 5 1 1 5 0 60.522 -0.838 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 3.1821 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -181.294 28.128 56.463 -28.335 -209.186 -0.236 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.734 2.689 4.157 -1.468 -29.679 3.938 0.070 C3 #5 C1 #2 2.856 2.465 3.836 -1.372 6.766 4.095 0.067 C4 #6 N2 #3 2.716 3.786 5.586 -1.799 1.809 4.055 0.068 N3 #7 N1 #1 3.702 -0.064 0.135 -0.199 19.676 3.890 0.072 N3 #7 C1 #2 4.231 -0.060 0.028 -0.087 -29.440 3.938 0.070 N3 #7 N2 #3 3.672 -0.061 0.150 -0.210 18.035 3.890 0.072 C5 #8 N1 #1 4.558 -0.043 0.010 -0.053 -25.246 3.938 0.070 C5 #8 C2 #4 3.788 -0.060 0.128 -0.188 25.963 3.984 0.068 C5 #8 C4 #6 3.199 0.586 1.250 -0.664 -2.043 4.095 0.067 N4 #9 C3 #5 3.723 -0.046 0.172 -0.217 -4.992 4.015 0.066 N4 #9 C4 #6 4.486 -0.048 0.016 -0.064 1.984 4.015 0.066 C6 #10 C3 #5 4.191 -0.065 0.050 -0.115 8.340 4.095 0.067 C6 #10 N3 #7 2.817 1.938 3.153 -1.215 -44.483 3.938 0.070 O1 #11 N3 #7 4.154 -0.053 0.018 -0.072 18.681 3.742 0.071 O1 #11 C5 #8 3.428 -0.020 0.242 -0.262 -20.015 3.799 0.067 C7 #12 N4 #9 3.522 -0.032 0.223 -0.255 -12.905 3.867 0.069 O2 #13 C2 #4 4.201 -0.049 0.016 -0.065 -27.413 3.776 0.066 O2 #13 C3 #5 3.849 -0.060 0.076 -0.136 -5.553 3.916 0.061 O2 #13 N3 #7 2.620 2.289 3.627 -1.338 38.987 3.717 0.070 O2 #13 C5 #8 2.722 1.666 2.755 -1.088 -33.284 3.776 0.066 O2 #13 C7 #12 2.650 2.104 3.352 -1.248 -14.724 3.747 0.067 C8 #14 C3 #5 4.311 -0.060 0.032 -0.092 2.439 4.075 0.067 C8 #14 C4 #6 4.261 -0.062 0.037 -0.099 -0.884 4.075 0.067 C8 #14 N3 #7 3.605 -0.043 0.196 -0.239 -10.494 3.914 0.070 C8 #14 N4 #9 2.650 3.061 4.647 -1.586 -17.070 3.867 0.069 C8 #14 C6 #10 4.010 -0.067 0.058 -0.125 21.324 3.961 0.068 C9 #15 C4 #6 4.525 -0.050 0.017 -0.067 0.000 4.075 0.067 C9 #15 C5 #8 3.670 -0.046 0.177 -0.223 0.000 3.961 0.068 C9 #15 N4 #9 4.143 -0.060 0.028 -0.088 0.000 3.867 0.069 O3 #16 N1 #1 3.964 -0.061 0.030 -0.092 25.417 3.717 0.070 O3 #16 C1 #2 3.534 -0.051 0.151 -0.202 -27.332 3.776 0.066 O3 #16 C4 #6 3.534 -0.019 0.219 -0.238 1.624 3.916 0.061 O3 #16 N3 #7 2.718 1.496 2.554 -1.058 28.204 3.717 0.070 O3 #16 C5 #8 4.055 -0.056 0.026 -0.082 -29.968 3.776 0.066 O3 #16 O2 #13 3.620 -0.073 0.048 -0.121 29.395 3.493 0.076 O4 #17 C2 #4 3.534 -0.051 0.151 -0.202 -24.381 3.776 0.066 O4 #17 C3 #5 4.081 -0.057 0.036 -0.093 -5.242 3.916 0.061 O4 #17 C4 #6 3.530 -0.017 0.222 -0.239 1.626 3.916 0.061 O5 #18 N1 #1 4.253 -0.048 0.013 -0.061 17.888 3.742 0.071 O5 #18 C2 #4 4.352 -0.044 0.011 -0.055 -19.970 3.799 0.067 O5 #18 C3 #5 2.872 1.378 2.340 -0.962 -4.193 3.936 0.063 O5 #18 C4 #6 2.925 1.099 1.955 -0.856 1.968 3.936 0.063 O5 #18 C6 #10 3.532 -0.048 0.168 -0.216 -27.836 3.799 0.067 O5 #18 O2 #13 4.083 -0.047 0.011 -0.058 19.692 3.526 0.076 H1 #19 C3 #5 3.288 -0.030 0.049 -0.078 3.159 3.403 0.031 H1 #19 O4 #17 2.460 -0.019 0.017 -0.036 -20.925 2.443 0.019 H2 #20 C3 #5 3.374 -0.031 0.035 -0.066 3.079 3.403 0.031 H2 #20 O3 #16 2.487 -0.019 0.015 -0.034 -20.702 2.443 0.019 H2 #20 O4 #17 2.487 -0.019 0.015 -0.034 -20.704 2.443 0.019 H3 #21 C1 #2 3.341 -0.016 0.079 -0.095 7.603 3.633 0.027 H3 #21 N2 #3 3.793 -0.026 0.013 -0.039 -6.351 3.563 0.030 H3 #21 C2 #4 3.434 -0.023 0.056 -0.079 6.600 3.633 0.027 H3 #21 N3 #7 2.817 0.215 0.488 -0.273 -7.167 3.563 0.030 H3 #21 C5 #8 3.070 0.051 0.215 -0.164 10.378 3.633 0.027 H3 #21 C8 #14 3.494 -0.027 0.041 -0.068 3.935 3.599 0.028 H3 #21 C9 #15 3.526 -0.028 0.036 -0.064 0.000 3.599 0.028 H3 #21 O5 #18 2.346 1.146 1.818 -0.672 -8.941 3.325 0.035 H3 #21 H1 #19 2.336 0.050 0.185 -0.135 5.792 2.792 0.021 H4 #22 C2 #4 2.427 0.650 1.127 -0.477 24.754 3.299 0.033 H4 #22 C4 #6 3.288 -0.030 0.049 -0.078 -1.224 3.403 0.031 H4 #22 N4 #9 2.603 -0.017 0.014 -0.032 -24.824 2.561 0.018 H4 #22 C6 #10 2.481 0.491 0.905 -0.414 48.854 3.299 0.033 H4 #22 O2 #13 1.873 0.219 0.432 -0.213 -39.369 2.443 0.019 H4 #22 O3 #16 2.210 -0.007 0.067 -0.073 -33.505 2.443 0.019 H5 #23 C6 #10 3.253 -0.004 0.109 -0.113 0.000 3.633 0.027 H6 #24 C6 #10 2.641 0.631 1.063 -0.431 0.000 3.633 0.027 H6 #24 O2 #13 2.650 0.181 0.470 -0.289 0.000 3.280 0.036 H7 #25 C6 #10 2.641 0.631 1.063 -0.431 0.000 3.633 0.027 H7 #25 O2 #13 2.650 0.181 0.470 -0.289 0.000 3.280 0.036 H8 #26 C5 #8 2.695 0.494 0.873 -0.380 0.000 3.633 0.027 H8 #26 N4 #9 2.630 0.454 0.843 -0.389 0.000 3.489 0.031 H8 #26 C6 #10 3.898 -0.024 0.011 -0.035 0.000 3.633 0.027 H9 #27 C5 #8 2.695 0.494 0.873 -0.380 0.000 3.633 0.027 H9 #27 N4 #9 2.630 0.454 0.843 -0.389 0.000 3.489 0.031 H9 #27 C6 #10 3.898 -0.024 0.011 -0.035 0.000 3.633 0.027 H10 #28 O5 #18 2.642 0.236 0.550 -0.314 0.000 3.325 0.035 H10 #28 H8 #26 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H10 #28 H9 #27 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #29 O5 #18 2.642 0.236 0.550 -0.314 0.000 3.325 0.035 H11 #29 H8 #26 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #29 H9 #27 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H12 #30 O5 #18 3.351 -0.035 0.032 -0.067 0.000 3.325 0.035 H12 #30 H8 #26 2.500 0.044 0.177 -0.132 0.000 2.970 0.022 H12 #30 H9 #27 2.500 0.044 0.177 -0.132 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-N-HEPTYLMERCAPTOPURINE (AT 123 DEG.K) 981051419 New Structure Name/Conformational Index: SACXAV RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 8 9 EXOCYCLIC MULT BOND 7 3 SUBRING 2 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S N1 #2 NPYD N2 #3 NPYD N3 #4 N5B N4 #5 NPYL C1 #6 CB C2 #7 C5A C3 #8 C5B C4 #9 CB C5 #10 C5A C6 #11 CR C7 #12 CR C8 #13 CR C9 #14 CR C10 #15 CR C11 #16 CR C12 #17 CR H1 #18 HC H2 #19 HC H3 #20 HPYL H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC H16 #33 HC H17 #34 HC H18 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 N1 #2 38 N2 #3 38 N3 #4 66 N4 #5 39 C1 #6 37 C2 #7 63 C3 #8 64 C4 #9 37 C5 #10 63 C6 #11 1 C7 #12 1 C8 #13 1 C9 #14 1 C10 #15 1 C11 #16 1 C12 #17 1 H1 #18 5 H2 #19 5 H3 #20 23 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 H16 #33 5 H17 #34 5 H18 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 N4 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.000 H17 #34 0.000 H18 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.332 N1 #2 -0.620 N2 #3 -0.567 N3 #4 -0.565 N4 #5 0.033 C1 #6 0.470 C2 #7 0.105 C3 #8 0.227 C4 #9 0.411 C5 #10 0.037 C6 #11 0.230 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 C11 #16 0.000 C12 #17 0.000 H1 #18 0.150 H2 #19 0.150 H3 #20 0.270 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.000 H17 #34 0.000 H18 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 15.28469 Bond Stretching 1.64262 Angle Bending 3.19164 Out-of-Plane Bending 0.00201 Stretch-Bend 0.20259 Bond Torsion Rotatable Bonds -10.22426 Ring Bonds 0.00546 Total Torsion -10.21880 Nonbonded vdW Repulsion 47.84078 vdW Attraction -27.68951 Net vdW 20.15127 Electrostatic 0.31335 RMS gradient = 3.32E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C4 #9 15 37 0 1.768 1.765 0.003 0.002 3.565 S1 #1 C6 #11 15 1 0 1.823 1.805 0.018 0.067 2.893 N1 #2 C1 #6 38 37 0 1.349 1.333 0.016 0.099 5.737 N1 #2 C4 #9 38 37 0 1.359 1.333 0.026 0.262 5.737 N2 #3 C1 #6 38 37 0 1.347 1.333 0.014 0.080 5.737 N2 #3 C2 #7 38 63 0 1.341 1.330 0.011 0.059 7.299 N3 #4 C3 #8 66 64 0 1.383 1.369 0.014 0.062 4.456 N3 #4 C5 #10 66 63 0 1.316 1.313 0.003 0.005 8.326 N4 #5 C2 #7 39 63 0 1.365 1.364 0.001 0.000 6.301 N4 #5 C5 #10 39 63 0 1.367 1.364 0.003 0.004 6.301 N4 #5 H3 #20 39 23 0 1.009 1.012 -0.003 0.005 7.112 C1 #6 H1 #18 37 5 0 1.087 1.084 0.003 0.002 5.306 C2 #7 C3 #8 63 64 0 1.386 1.377 0.009 0.041 7.118 C3 #8 C4 #9 64 37 0 1.399 1.379 0.020 0.174 6.161 C5 #10 H2 #19 63 5 0 1.082 1.080 0.002 0.002 5.531 C6 #11 C7 #12 1 1 0 1.529 1.508 0.021 0.124 4.258 C6 #11 H4 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #11 H5 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #12 C8 #13 1 1 0 1.531 1.508 0.023 0.158 4.258 C7 #12 H6 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #12 H7 #24 1 5 0 1.097 1.093 0.004 0.006 4.766 C8 #13 C9 #14 1 1 0 1.530 1.508 0.022 0.137 4.258 C8 #13 H8 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #13 H9 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #14 C10 #15 1 1 0 1.529 1.508 0.021 0.135 4.258 C9 #14 H10 #27 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #14 H11 #28 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #15 C11 #16 1 1 0 1.528 1.508 0.020 0.123 4.258 C10 #15 H12 #29 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #15 H13 #30 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #16 C12 #17 1 1 0 1.520 1.508 0.012 0.046 4.258 C11 #16 H14 #31 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #16 H15 #32 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #17 H16 #33 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #17 H17 #34 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #17 H18 #35 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.6426 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 S1 #1 C6 37 15 1 0 101.002 97.111 3.891 0.465 1.439 C1 N1 #2 C4 37 38 37 0 117.980 115.406 2.574 0.155 1.085 C1 N2 #3 C2 37 38 63 0 110.879 110.181 0.698 0.013 1.230 C3 N3 #4 C5 64 66 63 0 105.238 103.779 1.459 0.056 1.206 C2 N4 #5 C5 63 39 63 0 107.537 109.599 -2.062 0.109 1.152 C2 N4 #5 H3 63 39 23 0 125.344 127.770 -2.426 0.072 0.551 C5 N4 #5 H3 63 39 23 0 127.119 127.770 -0.651 0.005 0.551 N1 C1 #6 N2 38 37 38 0 128.182 128.938 -0.756 0.009 0.725 N1 C1 #6 H1 38 37 5 0 115.856 115.588 0.268 0.001 0.693 N2 C1 #6 H1 38 37 5 0 115.961 115.588 0.373 0.002 0.693 N2 C2 #7 N4 38 63 39 0 126.621 124.814 1.807 0.072 1.022 N2 C2 #7 C3 38 63 64 0 127.973 126.513 1.460 0.042 0.910 N4 C2 #7 C3 39 63 64 0 105.406 107.255 -1.849 0.062 0.813 N3 C3 #8 C2 66 64 63 0 110.011 111.621 -1.610 0.060 1.038 N3 C3 #8 C4 66 64 37 0 134.411 130.337 4.074 0.299 0.845 C2 C3 #8 C4 63 64 37 0 115.578 117.966 -2.388 0.115 0.906 S1 C4 #9 N1 15 37 38 0 120.750 119.421 1.329 0.039 1.027 S1 C4 #9 C3 15 37 64 0 119.836 117.125 2.711 0.154 0.976 N1 C4 #9 C3 38 37 64 0 119.406 116.605 2.801 0.180 1.070 N3 C5 #10 N4 66 63 39 0 111.808 110.865 0.943 0.020 1.012 N3 C5 #10 H2 66 63 5 0 125.763 125.134 0.629 0.006 0.643 N4 C5 #10 H2 39 63 5 0 122.428 121.127 1.301 0.023 0.617 S1 C6 #11 C7 15 1 1 0 111.776 107.397 4.379 0.303 0.743 S1 C6 #11 H4 15 1 5 0 110.430 109.609 0.821 0.008 0.576 S1 C6 #11 H5 15 1 5 0 106.846 109.609 -2.763 0.098 0.576 C7 C6 #11 H4 1 1 5 0 111.494 110.549 0.945 0.012 0.636 C7 C6 #11 H5 1 1 5 0 109.323 110.549 -1.226 0.021 0.636 H4 C6 #11 H5 5 1 5 0 106.731 108.836 -2.105 0.051 0.516 C6 C7 #12 C8 1 1 1 0 110.873 109.608 1.265 0.030 0.851 C6 C7 #12 H6 1 1 5 0 110.610 110.549 0.061 0.000 0.636 C6 C7 #12 H7 1 1 5 0 109.941 110.549 -0.608 0.005 0.636 C8 C7 #12 H6 1 1 5 0 108.911 110.549 -1.638 0.038 0.636 C8 C7 #12 H7 1 1 5 0 109.141 110.549 -1.408 0.028 0.636 H6 C7 #12 H7 5 1 5 0 107.280 108.836 -1.556 0.028 0.516 C7 C8 #13 C9 1 1 1 0 111.335 109.608 1.727 0.055 0.851 C7 C8 #13 H8 1 1 5 0 109.580 110.549 -0.969 0.013 0.636 C7 C8 #13 H9 1 1 5 0 109.524 110.549 -1.025 0.015 0.636 C9 C8 #13 H8 1 1 5 0 109.573 110.549 -0.976 0.013 0.636 C9 C8 #13 H9 1 1 5 0 109.558 110.549 -0.991 0.014 0.636 H8 C8 #13 H9 5 1 5 0 107.178 108.836 -1.658 0.031 0.516 C8 C9 #14 C10 1 1 1 0 111.328 109.608 1.720 0.055 0.851 C8 C9 #14 H10 1 1 5 0 109.566 110.549 -0.983 0.014 0.636 C8 C9 #14 H11 1 1 5 0 109.567 110.549 -0.982 0.014 0.636 C10 C9 #14 H10 1 1 5 0 109.571 110.549 -0.978 0.013 0.636 C10 C9 #14 H11 1 1 5 0 109.565 110.549 -0.984 0.014 0.636 H10 C9 #14 H11 5 1 5 0 107.150 108.836 -1.686 0.033 0.516 C9 C10 #15 C11 1 1 1 0 111.328 109.608 1.720 0.055 0.851 C9 C10 #15 H12 1 1 5 0 109.579 110.549 -0.970 0.013 0.636 C9 C10 #15 H13 1 1 5 0 109.579 110.549 -0.970 0.013 0.636 C11 C10 #15 H12 1 1 5 0 109.571 110.549 -0.978 0.013 0.636 C11 C10 #15 H13 1 1 5 0 109.565 110.549 -0.984 0.014 0.636 H12 C10 #15 H13 5 1 5 0 107.124 108.836 -1.712 0.034 0.516 C10 C11 #16 C12 1 1 1 0 111.496 109.608 1.888 0.066 0.851 C10 C11 #16 H14 1 1 5 0 109.863 110.549 -0.686 0.007 0.636 C10 C11 #16 H15 1 1 5 0 109.866 110.549 -0.683 0.007 0.636 C12 C11 #16 H14 1 1 5 0 109.145 110.549 -1.404 0.028 0.636 C12 C11 #16 H15 1 1 5 0 109.144 110.549 -1.405 0.028 0.636 H14 C11 #16 H15 5 1 5 0 107.224 108.836 -1.612 0.030 0.516 C11 C12 #17 H16 1 1 5 0 110.262 110.549 -0.287 0.001 0.636 C11 C12 #17 H17 1 1 5 0 111.001 110.549 0.452 0.003 0.636 C11 C12 #17 H18 1 1 5 0 111.004 110.549 0.455 0.003 0.636 H16 C12 #17 H17 5 1 5 0 108.081 108.836 -0.755 0.006 0.516 H16 C12 #17 H18 5 1 5 0 108.082 108.836 -0.754 0.006 0.516 H17 C12 #17 H18 5 1 5 0 108.304 108.836 -0.532 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 3.1916 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 S1 #1 C6 37 15 1 0 101.002 3.891 0.003 0.006 0.229 C6 S1 #1 C4 1 15 37 0 101.002 3.891 0.018 0.009 0.048 C1 N1 #2 C4 37 38 37 0 117.980 2.574 0.016 -0.035 -0.342 C4 N1 #2 C1 37 38 37 0 117.980 2.574 0.026 -0.057 -0.342 C1 N2 #3 C2 37 38 63 0 110.879 0.698 0.014 0.007 0.300 C2 N2 #3 C1 63 38 37 0 110.879 0.698 0.011 0.006 0.300 C3 N3 #4 C5 64 66 63 0 105.238 1.459 0.014 -0.009 -0.173 C5 N3 #4 C3 63 66 64 0 105.238 1.459 0.003 0.002 0.213 C2 N4 #5 C5 63 39 63 0 107.537 -2.062 0.001 -0.001 0.469 C5 N4 #5 C2 63 39 63 0 107.537 -2.062 0.003 -0.007 0.469 C2 N4 #5 H3 63 39 23 0 125.344 -2.426 0.001 -0.001 0.422 H3 N4 #5 C2 23 39 63 0 125.344 -2.426 -0.003 -0.003 -0.131 C5 N4 #5 H3 63 39 23 0 127.119 -0.651 0.003 -0.002 0.422 H3 N4 #5 C5 23 39 63 0 127.119 -0.651 -0.003 -0.001 -0.131 N1 C1 #6 N2 38 37 38 0 128.182 -0.756 0.016 0.015 -0.516 N2 C1 #6 N1 38 37 38 0 128.182 -0.756 0.014 0.014 -0.516 N1 C1 #6 H1 38 37 5 0 115.856 0.268 0.016 0.004 0.389 H1 C1 #6 N1 5 37 38 0 115.856 0.268 0.003 0.000 0.267 N2 C1 #6 H1 38 37 5 0 115.961 0.373 0.014 0.005 0.389 H1 C1 #6 N2 5 37 38 0 115.961 0.373 0.003 0.001 0.267 N2 C2 #7 N4 38 63 39 0 126.621 1.807 0.011 0.015 0.300 N4 C2 #7 N2 39 63 38 0 126.621 1.807 0.001 0.001 0.300 N2 C2 #7 C3 38 63 64 0 127.973 1.460 0.011 0.012 0.300 C3 C2 #7 N2 64 63 38 0 127.973 1.460 0.009 0.010 0.300 N4 C2 #7 C3 39 63 64 0 105.406 -1.849 0.001 -0.001 0.422 C3 C2 #7 N4 64 63 39 0 105.406 -1.849 0.009 -0.017 0.409 N3 C3 #8 C2 66 64 63 0 110.011 -1.610 0.014 -0.004 0.078 C2 C3 #8 N3 63 64 66 0 110.011 -1.610 0.009 -0.006 0.171 N3 C3 #8 C4 66 64 37 0 134.411 4.074 0.014 0.043 0.300 C4 C3 #8 N3 37 64 66 0 134.411 4.074 0.020 0.062 0.300 C2 C3 #8 C4 63 64 37 0 115.578 -2.388 0.009 -0.016 0.299 C4 C3 #8 C2 37 64 63 0 115.578 -2.388 0.020 -0.007 0.059 S1 C4 #9 N1 15 37 38 0 120.750 1.329 0.003 0.004 0.500 N1 C4 #9 S1 38 37 15 0 120.750 1.329 0.026 0.026 0.300 S1 C4 #9 C3 15 37 64 0 119.836 2.711 0.003 0.009 0.500 C3 C4 #9 S1 64 37 15 0 119.836 2.711 0.020 0.041 0.300 N1 C4 #9 C3 38 37 64 0 119.406 2.801 0.026 0.055 0.300 C3 C4 #9 N1 64 37 38 0 119.406 2.801 0.020 0.043 0.300 N3 C5 #10 N4 66 63 39 0 111.808 0.943 0.003 0.003 0.525 N4 C5 #10 N3 39 63 66 0 111.808 0.943 0.003 0.003 0.436 N3 C5 #10 H2 66 63 5 0 125.763 0.629 0.003 0.002 0.464 H2 C5 #10 N3 5 63 66 0 125.763 0.629 0.002 0.000 0.110 N4 C5 #10 H2 39 63 5 0 122.428 1.301 0.003 0.007 0.654 H2 C5 #10 N4 5 63 39 0 122.428 1.301 0.002 0.000 0.009 S1 C6 #11 C7 15 1 1 0 111.776 4.379 0.018 0.044 0.217 C7 C6 #11 S1 1 1 15 0 111.776 4.379 0.021 0.031 0.139 S1 C6 #11 H4 15 1 5 0 110.430 0.821 0.018 0.010 0.255 H4 C6 #11 S1 5 1 15 0 110.430 0.821 0.002 0.000 0.018 S1 C6 #11 H5 15 1 5 0 106.846 -2.763 0.018 -0.032 0.255 H5 C6 #11 S1 5 1 15 0 106.846 -2.763 0.003 0.000 0.018 C7 C6 #11 H4 1 1 5 0 111.494 0.945 0.021 0.011 0.227 H4 C6 #11 C7 5 1 1 0 111.494 0.945 0.002 0.000 0.070 C7 C6 #11 H5 1 1 5 0 109.323 -1.226 0.021 -0.014 0.227 H5 C6 #11 C7 5 1 1 0 109.323 -1.226 0.003 -0.001 0.070 H4 C6 #11 H5 5 1 5 0 106.731 -2.105 0.002 -0.001 0.115 H5 C6 #11 H4 5 1 5 0 106.731 -2.105 0.003 -0.002 0.115 C6 C7 #12 C8 1 1 1 0 110.873 1.265 0.021 0.013 0.206 C8 C7 #12 C6 1 1 1 0 110.873 1.265 0.023 0.015 0.206 C6 C7 #12 H6 1 1 5 0 110.610 0.061 0.021 0.001 0.227 H6 C7 #12 C6 5 1 1 0 110.610 0.061 0.003 0.000 0.070 C6 C7 #12 H7 1 1 5 0 109.941 -0.608 0.021 -0.007 0.227 H7 C7 #12 C6 5 1 1 0 109.941 -0.608 0.004 0.000 0.070 C8 C7 #12 H6 1 1 5 0 108.911 -1.638 0.023 -0.022 0.227 H6 C7 #12 C8 5 1 1 0 108.911 -1.638 0.003 -0.001 0.070 C8 C7 #12 H7 1 1 5 0 109.141 -1.408 0.023 -0.019 0.227 H7 C7 #12 C8 5 1 1 0 109.141 -1.408 0.004 -0.001 0.070 H6 C7 #12 H7 5 1 5 0 107.280 -1.556 0.003 -0.001 0.115 H7 C7 #12 H6 5 1 5 0 107.280 -1.556 0.004 -0.002 0.115 C7 C8 #13 C9 1 1 1 0 111.335 1.727 0.023 0.021 0.206 C9 C8 #13 C7 1 1 1 0 111.335 1.727 0.022 0.019 0.206 C7 C8 #13 H8 1 1 5 0 109.580 -0.969 0.023 -0.013 0.227 H8 C8 #13 C7 5 1 1 0 109.580 -0.969 0.004 -0.001 0.070 C7 C8 #13 H9 1 1 5 0 109.524 -1.025 0.023 -0.014 0.227 H9 C8 #13 C7 5 1 1 0 109.524 -1.025 0.004 -0.001 0.070 C9 C8 #13 H8 1 1 5 0 109.573 -0.976 0.022 -0.012 0.227 H8 C8 #13 C9 5 1 1 0 109.573 -0.976 0.004 -0.001 0.070 C9 C8 #13 H9 1 1 5 0 109.558 -0.991 0.022 -0.012 0.227 H9 C8 #13 C9 5 1 1 0 109.558 -0.991 0.004 -0.001 0.070 H8 C8 #13 H9 5 1 5 0 107.178 -1.658 0.004 -0.002 0.115 H9 C8 #13 H8 5 1 5 0 107.178 -1.658 0.004 -0.002 0.115 C8 C9 #14 C10 1 1 1 0 111.328 1.720 0.022 0.019 0.206 C10 C9 #14 C8 1 1 1 0 111.328 1.720 0.021 0.019 0.206 C8 C9 #14 H10 1 1 5 0 109.566 -0.983 0.022 -0.012 0.227 H10 C9 #14 C8 5 1 1 0 109.566 -0.983 0.004 -0.001 0.070 C8 C9 #14 H11 1 1 5 0 109.567 -0.982 0.022 -0.012 0.227 H11 C9 #14 C8 5 1 1 0 109.567 -0.982 0.004 -0.001 0.070 C10 C9 #14 H10 1 1 5 0 109.571 -0.978 0.021 -0.012 0.227 H10 C9 #14 C10 5 1 1 0 109.571 -0.978 0.004 -0.001 0.070 C10 C9 #14 H11 1 1 5 0 109.565 -0.984 0.021 -0.012 0.227 H11 C9 #14 C10 5 1 1 0 109.565 -0.984 0.004 -0.001 0.070 H10 C9 #14 H11 5 1 5 0 107.150 -1.686 0.004 -0.002 0.115 H11 C9 #14 H10 5 1 5 0 107.150 -1.686 0.004 -0.002 0.115 C9 C10 #15 C11 1 1 1 0 111.328 1.720 0.021 0.019 0.206 C11 C10 #15 C9 1 1 1 0 111.328 1.720 0.020 0.018 0.206 C9 C10 #15 H12 1 1 5 0 109.579 -0.970 0.021 -0.012 0.227 H12 C10 #15 C9 5 1 1 0 109.579 -0.970 0.004 -0.001 0.070 C9 C10 #15 H13 1 1 5 0 109.579 -0.970 0.021 -0.012 0.227 H13 C10 #15 C9 5 1 1 0 109.579 -0.970 0.004 -0.001 0.070 C11 C10 #15 H12 1 1 5 0 109.571 -0.978 0.020 -0.011 0.227 H12 C10 #15 C11 5 1 1 0 109.571 -0.978 0.004 -0.001 0.070 C11 C10 #15 H13 1 1 5 0 109.565 -0.984 0.020 -0.011 0.227 H13 C10 #15 C11 5 1 1 0 109.565 -0.984 0.004 -0.001 0.070 H12 C10 #15 H13 5 1 5 0 107.124 -1.712 0.004 -0.002 0.115 H13 C10 #15 H12 5 1 5 0 107.124 -1.712 0.004 -0.002 0.115 C10 C11 #16 C12 1 1 1 0 111.496 1.888 0.020 0.020 0.206 C12 C11 #16 C10 1 1 1 0 111.496 1.888 0.012 0.012 0.206 C10 C11 #16 H14 1 1 5 0 109.863 -0.686 0.020 -0.008 0.227 H14 C11 #16 C10 5 1 1 0 109.863 -0.686 0.003 0.000 0.070 C10 C11 #16 H15 1 1 5 0 109.866 -0.683 0.020 -0.008 0.227 H15 C11 #16 C10 5 1 1 0 109.866 -0.683 0.003 0.000 0.070 C12 C11 #16 H14 1 1 5 0 109.145 -1.404 0.012 -0.010 0.227 H14 C11 #16 C12 5 1 1 0 109.145 -1.404 0.003 -0.001 0.070 C12 C11 #16 H15 1 1 5 0 109.144 -1.405 0.012 -0.010 0.227 H15 C11 #16 C12 5 1 1 0 109.144 -1.405 0.003 -0.001 0.070 H14 C11 #16 H15 5 1 5 0 107.224 -1.612 0.003 -0.002 0.115 H15 C11 #16 H14 5 1 5 0 107.224 -1.612 0.003 -0.001 0.115 C11 C12 #17 H16 1 1 5 0 110.262 -0.287 0.012 -0.002 0.227 H16 C12 #17 C11 5 1 1 0 110.262 -0.287 0.001 0.000 0.070 C11 C12 #17 H17 1 1 5 0 111.001 0.452 0.012 0.003 0.227 H17 C12 #17 C11 5 1 1 0 111.001 0.452 0.002 0.000 0.070 C11 C12 #17 H18 1 1 5 0 111.004 0.455 0.012 0.003 0.227 H18 C12 #17 C11 5 1 1 0 111.004 0.455 0.002 0.000 0.070 H16 C12 #17 H17 5 1 5 0 108.081 -0.755 0.001 0.000 0.115 H17 C12 #17 H16 5 1 5 0 108.081 -0.755 0.002 0.000 0.115 H16 C12 #17 H18 5 1 5 0 108.082 -0.754 0.001 0.000 0.115 H18 C12 #17 H16 5 1 5 0 108.082 -0.754 0.002 0.000 0.115 H17 C12 #17 H18 5 1 5 0 108.304 -0.532 0.002 0.000 0.115 H18 C12 #17 H17 5 1 5 0 108.304 -0.532 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2026 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N4 C5 H3 #20 63 39 63 23 0.000 0.000 -0.014 C2 N4 H3 C5 #10 63 39 23 63 0.064 0.000 -0.014 C5 N4 H3 C2 #7 63 39 23 63 -0.065 0.000 -0.014 N1 C1 N2 H1 #18 38 37 38 5 0.000 0.000 0.084 N1 C1 H1 N2 #3 38 37 5 38 0.000 0.000 0.084 N2 C1 H1 N1 #2 38 37 5 38 0.000 0.000 0.084 N2 C2 N4 C3 #8 38 63 39 64 0.000 0.000 0.050 N2 C2 C3 N4 #5 38 63 64 39 0.000 0.000 0.050 N4 C2 C3 N2 #3 39 63 64 38 0.000 0.000 0.050 N3 C3 C2 C4 #9 66 64 63 37 0.146 0.000 0.040 N3 C3 C4 C2 #7 66 64 37 63 -0.193 0.000 0.040 C2 C3 C4 N3 #4 63 64 37 66 0.153 0.000 0.040 S1 C4 N1 C3 #8 15 37 38 64 0.924 0.001 0.035 S1 C4 C3 N1 #2 15 37 64 38 -0.915 0.001 0.035 N1 C4 C3 S1 #1 38 37 64 15 0.912 0.001 0.035 N3 C5 N4 H2 #19 66 63 39 5 0.000 0.000 0.068 N3 C5 H2 N4 #5 66 63 5 39 0.000 0.000 0.068 N4 C5 H2 N3 #4 39 63 5 66 0.000 0.000 0.068 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0020 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C4 #9 N1 #2 C1 15 37 38 37 0 -179.186 0.001 0.000 7.000 0.000 S1 C4 #9 C3 #8 N3 15 37 64 66 0 -0.954 0.002 0.000 7.000 0.000 S1 C4 #9 C3 #8 C2 15 37 64 63 0 179.260 0.001 0.000 7.000 0.000 S1 C6 #11 C7 #12 C8 15 1 1 1 0 -178.213 0.001 -0.714 0.698 0.000 S1 C6 #11 C7 #12 H6 15 1 1 5 0 60.857 0.358 1.142 -0.644 0.367 S1 C6 #11 C7 #12 H7 15 1 1 5 0 -57.439 0.423 1.142 -0.644 0.367 N1 C1 #6 N2 #3 C2 38 37 38 63 0 0.239 0.000 0.000 7.000 0.000 N1 C4 #9 S1 #1 C6 38 37 15 1 0 -27.023 0.268 0.000 1.300 0.000 N1 C4 #9 C3 #8 N3 38 37 64 66 0 -179.903 0.000 0.000 7.000 0.000 N1 C4 #9 C3 #8 C2 38 37 64 63 0 0.311 0.000 0.000 7.000 0.000 N2 C1 #6 N1 #2 C4 38 37 38 37 0 -0.049 0.000 0.000 7.000 0.000 N2 C2 #7 N4 #5 C5 38 63 39 63 0 -179.999 0.000 0.000 4.000 0.000 N2 C2 #7 N4 #5 H3 38 63 39 23 0 -0.066 0.000 0.000 4.000 0.000 N2 C2 #7 C3 #8 N3 38 63 64 66 0 -179.943 0.000 0.000 7.000 0.000 N2 C2 #7 C3 #8 C4 38 63 64 37 0 -0.106 0.000 0.000 7.000 0.000 N3 C3 #8 C2 #7 N4 66 64 63 39 0 0.113 0.000 0.000 7.000 0.000 N3 C5 #10 N4 #5 C2 66 63 39 63 0 -0.025 0.000 0.000 4.000 0.000 N3 C5 #10 N4 #5 H3 66 63 39 23 0 -179.957 0.000 0.000 4.000 0.000 N4 C2 #7 N2 #3 C1 39 63 38 37 0 179.779 0.000 0.000 7.000 0.000 N4 C2 #7 C3 #8 C4 39 63 64 37 0 179.950 0.000 0.000 7.000 0.000 N4 C5 #10 N3 #4 C3 39 63 66 64 0 0.093 0.000 0.000 7.000 0.000 C1 N1 #2 C4 #9 C3 37 38 37 64 0 -0.247 0.000 0.000 7.000 0.000 C1 N2 #3 C2 #7 C3 37 38 63 64 0 -0.153 0.000 0.000 7.000 0.000 C2 N2 #3 C1 #6 H1 63 38 37 5 0 -179.766 0.000 0.000 7.000 0.000 C2 N4 #5 C5 #10 H2 63 39 63 5 0 179.966 0.000 0.000 4.000 0.000 C2 C3 #8 N3 #4 C5 63 64 66 63 0 -0.127 0.000 0.000 7.000 0.000 C3 N3 #4 C5 #10 H2 64 66 63 5 0 -179.898 0.000 0.000 7.000 0.000 C3 C2 #7 N4 #5 C5 64 63 39 63 0 -0.054 0.000 0.000 4.000 0.000 C3 C2 #7 N4 #5 H3 64 63 39 23 0 179.879 0.000 0.000 4.000 0.000 C3 C4 #9 S1 #1 C6 64 37 15 1 0 154.042 0.249 0.000 1.300 0.000 C4 S1 #1 C6 #11 C7 37 15 1 1 0 -73.187 0.046 0.000 0.000 0.400 C4 S1 #1 C6 #11 H4 37 15 1 5 0 51.552 0.022 0.000 0.000 0.459 C4 S1 #1 C6 #11 H5 37 15 1 5 0 167.258 0.049 0.000 0.000 0.459 C4 N1 #2 C1 #6 H1 37 38 37 5 0 179.957 0.000 0.000 7.000 0.000 C4 C3 #8 N3 #4 C5 37 64 66 63 0 -179.922 0.000 0.000 7.000 0.000 C6 C7 #12 C8 #13 C9 1 1 1 1 0 179.992 0.000 0.103 0.681 0.332 C6 C7 #12 C8 #13 H8 1 1 1 5 0 58.616 0.027 0.639 -0.630 0.264 C6 C7 #12 C8 #13 H9 1 1 1 5 0 -58.689 0.026 0.639 -0.630 0.264 C7 C8 #13 C9 #14 C10 1 1 1 1 0 179.967 0.000 0.103 0.681 0.332 C7 C8 #13 C9 #14 H10 1 1 1 5 0 -58.673 0.026 0.639 -0.630 0.264 C7 C8 #13 C9 #14 H11 1 1 1 5 0 58.614 0.027 0.639 -0.630 0.264 C8 C7 #12 C6 #11 H4 1 1 1 5 0 57.643 0.042 0.639 -0.630 0.264 C8 C7 #12 C6 #11 H5 1 1 1 5 0 -60.128 0.005 0.639 -0.630 0.264 C8 C9 #14 C10 #15 C11 1 1 1 1 0 -179.990 0.000 0.103 0.681 0.332 C8 C9 #14 C10 #15 H12 1 1 1 5 0 -58.622 0.027 0.639 -0.630 0.264 C8 C9 #14 C10 #15 H13 1 1 1 5 0 58.649 0.027 0.639 -0.630 0.264 C9 C8 #13 C7 #12 H6 1 1 1 5 0 -58.080 0.035 0.639 -0.630 0.264 C9 C8 #13 C7 #12 H7 1 1 1 5 0 58.745 0.025 0.639 -0.630 0.264 C9 C10 #15 C11 #16 C12 1 1 1 1 0 179.996 0.000 0.103 0.681 0.332 C9 C10 #15 C11 #16 H14 1 1 1 5 0 58.862 0.023 0.639 -0.630 0.264 C9 C10 #15 C11 #16 H15 1 1 1 5 0 -58.868 0.023 0.639 -0.630 0.264 C10 C9 #14 C8 #13 H8 1 1 1 5 0 -58.652 0.027 0.639 -0.630 0.264 C10 C9 #14 C8 #13 H9 1 1 1 5 0 58.668 0.026 0.639 -0.630 0.264 C10 C11 #16 C12 #17 H16 1 1 1 5 0 -179.997 0.000 0.639 -0.630 0.264 C10 C11 #16 C12 #17 H17 1 1 1 5 0 60.260 0.003 0.639 -0.630 0.264 C10 C11 #16 C12 #17 H18 1 1 1 5 0 -60.253 0.003 0.639 -0.630 0.264 C11 C10 #15 C9 #14 H10 1 1 1 5 0 58.654 0.027 0.639 -0.630 0.264 C11 C10 #15 C9 #14 H11 1 1 1 5 0 -58.635 0.027 0.639 -0.630 0.264 C12 C11 #16 C10 #15 H12 1 1 1 5 0 58.624 0.027 0.639 -0.630 0.264 C12 C11 #16 C10 #15 H13 1 1 1 5 0 -58.634 0.027 0.639 -0.630 0.264 H2 C5 #10 N4 #5 H3 5 63 39 23 0 0.034 0.000 0.000 4.000 0.000 H4 C6 #11 C7 #12 H6 5 1 1 5 0 -63.287 -0.898 0.284 -1.386 0.314 H4 C6 #11 C7 #12 H7 5 1 1 5 0 178.417 0.000 0.284 -1.386 0.314 H5 C6 #11 C7 #12 H6 5 1 1 5 0 178.942 0.000 0.284 -1.386 0.314 H5 C6 #11 C7 #12 H7 5 1 1 5 0 60.646 -0.841 0.284 -1.386 0.314 H6 C7 #12 C8 #13 H8 5 1 1 5 0 -179.456 0.000 0.284 -1.386 0.314 H6 C7 #12 C8 #13 H9 5 1 1 5 0 63.239 -0.897 0.284 -1.386 0.314 H7 C7 #12 C8 #13 H8 5 1 1 5 0 -62.631 -0.884 0.284 -1.386 0.314 H7 C7 #12 C8 #13 H9 5 1 1 5 0 -179.936 0.000 0.284 -1.386 0.314 H8 C8 #13 C9 #14 H10 5 1 1 5 0 62.707 -0.886 0.284 -1.386 0.314 H8 C8 #13 C9 #14 H11 5 1 1 5 0 179.995 0.000 0.284 -1.386 0.314 H9 C8 #13 C9 #14 H10 5 1 1 5 0 -179.973 0.000 0.284 -1.386 0.314 H9 C8 #13 C9 #14 H11 5 1 1 5 0 -62.685 -0.885 0.284 -1.386 0.314 H10 C9 #14 C10 #15 H12 5 1 1 5 0 -179.978 0.000 0.284 -1.386 0.314 H10 C9 #14 C10 #15 H13 5 1 1 5 0 -62.708 -0.886 0.284 -1.386 0.314 H11 C9 #14 C10 #15 H12 5 1 1 5 0 62.733 -0.886 0.284 -1.386 0.314 H11 C9 #14 C10 #15 H13 5 1 1 5 0 -179.996 0.000 0.284 -1.386 0.314 H12 C10 #15 C11 #16 H14 5 1 1 5 0 -62.511 -0.882 0.284 -1.386 0.314 H12 C10 #15 C11 #16 H15 5 1 1 5 0 179.760 0.000 0.284 -1.386 0.314 H13 C10 #15 C11 #16 H14 5 1 1 5 0 -179.769 0.000 0.284 -1.386 0.314 H13 C10 #15 C11 #16 H15 5 1 1 5 0 62.502 -0.882 0.284 -1.386 0.314 H14 C11 #16 C12 #17 H16 5 1 1 5 0 -58.445 -0.790 0.284 -1.386 0.314 H14 C11 #16 C12 #17 H17 5 1 1 5 0 -178.188 -0.001 0.284 -1.386 0.314 H14 C11 #16 C12 #17 H18 5 1 1 5 0 61.299 -0.856 0.284 -1.386 0.314 H15 C11 #16 C12 #17 H16 5 1 1 5 0 58.447 -0.790 0.284 -1.386 0.314 H15 C11 #16 C12 #17 H17 5 1 1 5 0 -61.296 -0.856 0.284 -1.386 0.314 H15 C11 #16 C12 #17 H18 5 1 1 5 0 178.191 -0.001 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -10.2188 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 10.240 20.151 47.841 -27.690 0.313 -10.224 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #3 S1 #1 4.590 -0.090 0.029 -0.119 13.452 4.110 0.123 N3 #4 S1 #1 3.292 0.587 1.526 -0.939 13.965 4.075 0.118 N3 #4 N1 #2 3.731 -0.071 0.060 -0.131 23.084 3.680 0.072 N3 #4 N2 #3 3.572 -0.070 0.105 -0.174 22.041 3.680 0.072 N4 #5 S1 #1 4.927 -0.077 0.016 -0.093 -0.734 4.198 0.133 N4 #5 N1 #2 4.012 -0.067 0.044 -0.112 -1.683 3.869 0.071 C1 #6 S1 #1 3.966 -0.089 0.354 -0.444 -9.663 4.286 0.134 C1 #6 N3 #4 4.033 -0.062 0.049 -0.111 -21.608 3.955 0.063 C1 #6 N4 #5 3.533 0.064 0.424 -0.360 1.085 4.095 0.069 C2 #7 S1 #1 4.003 -0.102 0.316 -0.417 -2.147 4.286 0.134 C2 #7 N1 #2 2.666 3.780 5.553 -1.774 -5.993 3.995 0.065 C3 #8 C1 #6 2.679 5.874 8.295 -2.421 9.746 4.193 0.068 C4 #9 N2 #3 2.823 2.090 3.323 -1.233 -20.229 3.995 0.065 C4 #9 N4 #5 3.490 0.099 0.489 -0.390 0.961 4.095 0.069 C5 #10 S1 #1 4.553 -0.119 0.061 -0.180 -0.873 4.286 0.134 C5 #10 N1 #2 4.454 -0.048 0.016 -0.064 -1.668 3.995 0.065 C5 #10 N2 #3 3.507 0.022 0.328 -0.305 -1.449 3.995 0.065 C5 #10 C1 #6 4.365 -0.064 0.040 -0.104 1.290 4.193 0.068 C5 #10 C4 #9 3.533 0.136 0.549 -0.413 1.044 4.193 0.068 C6 #11 N1 #2 2.957 0.756 1.509 -0.753 -11.813 3.843 0.069 C6 #11 C1 #6 4.268 -0.062 0.037 -0.098 8.314 4.075 0.067 C6 #11 C3 #8 4.061 -0.067 0.070 -0.136 3.166 4.075 0.067 C7 #12 N1 #2 3.437 -0.009 0.276 -0.285 0.000 3.843 0.069 C7 #12 C1 #6 4.532 -0.050 0.017 -0.066 0.000 4.075 0.067 C7 #12 C3 #8 4.403 -0.056 0.024 -0.080 0.000 4.075 0.067 C7 #12 C4 #9 3.323 0.279 0.780 -0.501 0.000 4.075 0.067 C8 #13 S1 #1 4.162 -0.128 0.135 -0.264 0.000 4.180 0.128 C8 #13 C4 #9 4.673 -0.043 0.011 -0.054 0.000 4.075 0.067 C9 #14 C6 #11 3.882 -0.068 0.081 -0.149 0.000 3.938 0.068 C10 #15 C7 #12 3.888 -0.068 0.080 -0.147 0.000 3.938 0.068 C11 #16 C8 #13 3.885 -0.068 0.081 -0.148 0.000 3.938 0.068 C12 #17 C9 #14 3.878 -0.067 0.082 -0.150 0.000 3.938 0.068 H1 #18 C2 #7 3.204 0.046 0.193 -0.147 1.210 3.793 0.025 H1 #18 C3 #8 3.765 -0.025 0.027 -0.052 2.966 3.793 0.025 H1 #18 C4 #9 3.286 0.019 0.144 -0.125 4.609 3.793 0.025 H2 #19 C2 #7 3.236 0.034 0.173 -0.138 1.198 3.793 0.025 H2 #19 C3 #8 3.200 0.047 0.196 -0.148 2.611 3.793 0.025 H3 #20 C3 #8 3.167 -0.023 0.078 -0.100 4.750 3.403 0.031 H3 #20 H2 #19 2.559 -0.012 0.063 -0.075 3.867 2.792 0.021 H4 #21 N1 #2 2.593 0.484 0.890 -0.406 0.000 3.450 0.032 H4 #21 C1 #6 3.846 -0.024 0.021 -0.045 0.000 3.793 0.025 H4 #21 C4 #9 2.884 0.319 0.609 -0.290 0.000 3.793 0.025 H4 #21 C8 #13 2.766 0.312 0.621 -0.309 0.000 3.599 0.028 H5 #22 C4 #9 3.715 -0.024 0.032 -0.056 0.000 3.793 0.025 H5 #22 C8 #13 2.753 0.334 0.653 -0.319 0.000 3.599 0.028 H6 #23 S1 #1 2.990 0.570 1.092 -0.522 0.000 3.929 0.044 H6 #23 N1 #2 2.889 0.075 0.277 -0.203 0.000 3.450 0.032 H6 #23 C1 #6 3.768 -0.025 0.027 -0.051 0.000 3.793 0.025 H6 #23 C3 #8 3.852 -0.024 0.020 -0.044 0.000 3.793 0.025 H6 #23 C4 #9 2.918 0.270 0.539 -0.269 0.000 3.793 0.025 H6 #23 C9 #14 2.741 0.356 0.684 -0.328 0.000 3.599 0.028 H6 #23 H4 #21 2.552 0.023 0.139 -0.116 0.000 2.970 0.022 H6 #23 H5 #22 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H7 #24 S1 #1 2.950 0.683 1.252 -0.569 0.000 3.929 0.044 H7 #24 C4 #9 3.754 -0.025 0.028 -0.053 0.000 3.793 0.025 H7 #24 C9 #14 2.750 0.339 0.660 -0.321 0.000 3.599 0.028 H7 #24 H4 #21 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H7 #24 H5 #22 2.494 0.047 0.182 -0.134 0.000 2.970 0.022 H8 #25 C6 #11 2.746 0.346 0.670 -0.324 0.000 3.599 0.028 H8 #25 C10 #15 2.754 0.333 0.650 -0.318 0.000 3.599 0.028 H8 #25 H4 #21 3.079 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #25 H5 #22 2.524 0.034 0.158 -0.124 0.000 2.970 0.022 H8 #25 H6 #23 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H8 #25 H7 #24 2.502 0.043 0.175 -0.132 0.000 2.970 0.022 H9 #26 C6 #11 2.746 0.347 0.671 -0.324 0.000 3.599 0.028 H9 #26 C10 #15 2.754 0.333 0.651 -0.318 0.000 3.599 0.028 H9 #26 H4 #21 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H9 #26 H5 #22 3.088 -0.020 0.013 -0.033 0.000 2.970 0.022 H9 #26 H6 #23 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H9 #26 H7 #24 3.063 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #27 C7 #12 2.755 0.330 0.647 -0.317 0.000 3.599 0.028 H10 #27 C11 #16 2.753 0.334 0.652 -0.318 0.000 3.599 0.028 H10 #27 H6 #23 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H10 #27 H7 #24 2.522 0.035 0.160 -0.125 0.000 2.970 0.022 H10 #27 H8 #25 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H10 #27 H9 #26 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #28 C7 #12 2.755 0.331 0.648 -0.317 0.000 3.599 0.028 H11 #28 C11 #16 2.753 0.334 0.653 -0.319 0.000 3.599 0.028 H11 #28 H6 #23 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H11 #28 H7 #24 3.080 -0.021 0.014 -0.034 0.000 2.970 0.022 H11 #28 H8 #25 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #28 H9 #26 2.506 0.041 0.171 -0.130 0.000 2.970 0.022 H12 #29 C8 #13 2.754 0.333 0.651 -0.318 0.000 3.599 0.028 H12 #29 C12 #17 2.750 0.339 0.660 -0.321 0.000 3.599 0.028 H12 #29 H8 #25 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H12 #29 H9 #26 2.526 0.033 0.157 -0.124 0.000 2.970 0.022 H12 #29 H10 #27 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H12 #29 H11 #28 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H13 #30 C8 #13 2.754 0.332 0.650 -0.318 0.000 3.599 0.028 H13 #30 C12 #17 2.750 0.339 0.660 -0.321 0.000 3.599 0.028 H13 #30 H8 #25 2.526 0.033 0.156 -0.124 0.000 2.970 0.022 H13 #30 H9 #26 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H13 #30 H10 #27 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H13 #30 H11 #28 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H14 #31 C9 #14 2.759 0.324 0.639 -0.314 0.000 3.599 0.028 H14 #31 H10 #27 3.087 -0.020 0.013 -0.034 0.000 2.970 0.022 H14 #31 H11 #28 2.532 0.031 0.153 -0.122 0.000 2.970 0.022 H14 #31 H12 #29 2.509 0.040 0.170 -0.129 0.000 2.970 0.022 H14 #31 H13 #30 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H15 #32 C9 #14 2.759 0.324 0.638 -0.314 0.000 3.599 0.028 H15 #32 H10 #27 2.532 0.031 0.152 -0.122 0.000 2.970 0.022 H15 #32 H11 #28 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022 H15 #32 H12 #29 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H15 #32 H13 #30 2.508 0.040 0.170 -0.129 0.000 2.970 0.022 H16 #33 C10 #15 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H16 #33 H14 #31 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H16 #33 H15 #32 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H17 #34 C10 #15 2.782 0.288 0.586 -0.298 0.000 3.599 0.028 H17 #34 H12 #29 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022 H17 #34 H13 #30 2.560 0.021 0.134 -0.113 0.000 2.970 0.022 H17 #34 H14 #31 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H17 #34 H15 #32 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H18 #35 C10 #15 2.782 0.288 0.585 -0.298 0.000 3.599 0.028 H18 #35 H12 #29 2.560 0.021 0.134 -0.113 0.000 2.970 0.022 H18 #35 H13 #30 3.112 -0.020 0.012 -0.032 0.000 2.970 0.022 H18 #35 H14 #31 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H18 #35 H15 #32 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,9-DIMETHYL-2H-PYRIMIDO(1,2-A)(1,3,5)-TRIAZINE-2,4,8(3H,9H 981051419 New Structure Name/Conformational Index: SADXAW RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 O=CN O3 #3 O=CN N1 #4 NC=O N2 #5 N=C N3 #6 NC=O N4 #7 NC=O C1 #8 CGD C2 #9 C=C C3 #10 CONN C4 #11 C=ON C5 #12 CR C6 #13 CONN C7 #14 C=C C8 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 O3 #3 7 N1 #4 10 N2 #5 9 N3 #6 10 N4 #7 10 C1 #8 3 C2 #9 2 C3 #10 3 C4 #11 3 C5 #12 1 C6 #13 3 C7 #14 2 C8 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 O3 #3 -0.570 N1 #4 -0.229 N2 #5 -0.661 N3 #6 -0.420 N4 #7 -0.420 C1 #8 0.570 C2 #9 -0.136 C3 #10 0.690 C4 #11 0.616 C5 #12 0.300 C6 #13 0.841 C7 #14 -0.041 C8 #15 0.300 H1 #16 0.150 H2 #17 0.150 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -177.99005 Bond Stretching 1.16255 Angle Bending 8.32162 Out-of-Plane Bending -0.07528 Stretch-Bend -0.22286 Bond Torsion Rotatable Bonds -4.41390 Ring Bonds -0.56422 Total Torsion -4.97812 Nonbonded vdW Repulsion 60.49345 vdW Attraction -28.61149 Net vdW 31.88196 Electrostatic -214.07992 RMS gradient = 2.86E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C4 #11 7 3 0 1.227 1.222 0.005 0.023 12.950 O2 #2 C6 #13 7 3 0 1.228 1.222 0.006 0.034 12.950 O3 #3 C3 #10 7 3 0 1.235 1.222 0.013 0.153 12.950 N1 #4 C1 #8 10 3 0 1.373 1.369 0.004 0.007 5.829 N1 #4 C3 #10 10 3 0 1.389 1.369 0.020 0.156 5.829 N1 #4 C7 #14 10 2 0 1.382 1.362 0.020 0.174 6.329 N2 #5 C1 #8 9 3 0 1.285 1.290 -0.005 0.016 10.077 N2 #5 C6 #13 9 3 1 1.362 1.364 -0.002 0.002 6.273 N3 #6 C3 #10 10 3 0 1.377 1.369 0.008 0.024 5.829 N3 #6 C5 #12 10 1 0 1.450 1.436 0.014 0.064 4.664 N3 #6 C6 #13 10 3 0 1.378 1.369 0.009 0.032 5.829 N4 #7 C1 #8 10 3 0 1.392 1.369 0.023 0.211 5.829 N4 #7 C4 #11 10 3 0 1.386 1.369 0.017 0.120 5.829 N4 #7 C8 #15 10 1 0 1.456 1.436 0.020 0.127 4.664 C2 #9 C4 #11 2 3 1 1.471 1.468 0.003 0.003 4.565 C2 #9 C7 #14 2 2 0 1.332 1.333 -0.001 0.001 9.505 C2 #9 H2 #17 2 5 0 1.082 1.083 -0.001 0.000 5.170 C5 #12 H3 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #12 H4 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #12 H5 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #14 H1 #16 2 5 0 1.088 1.083 0.005 0.009 5.170 C8 #15 H6 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #15 H7 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #15 H8 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.1625 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #4 C3 3 10 3 0 119.409 120.274 -0.865 0.012 0.709 C1 N1 #4 C7 3 10 2 0 120.974 120.703 0.271 0.002 1.000 C3 N1 #4 C7 3 10 2 0 119.617 120.703 -1.086 0.026 1.000 C1 N2 #5 C6 3 9 3 1 120.251 111.488 8.763 1.903 1.204 C3 N3 #6 C5 3 10 1 0 118.919 119.600 -0.681 0.008 0.821 C3 N3 #6 C6 3 10 3 0 122.202 120.274 1.928 0.057 0.709 C5 N3 #6 C6 1 10 3 0 118.274 119.600 -1.326 0.032 0.821 C1 N4 #7 C4 3 10 3 0 123.829 120.274 3.555 0.192 0.709 C1 N4 #7 C8 3 10 1 0 118.472 119.600 -1.128 0.023 0.821 C4 N4 #7 C8 3 10 1 0 117.696 119.600 -1.904 0.066 0.821 N1 C1 #8 N2 10 3 9 0 123.295 120.697 2.598 0.161 1.105 N1 C1 #8 N4 10 3 10 0 117.569 114.923 2.646 0.243 1.612 N2 C1 #8 N4 9 3 10 0 119.135 120.697 -1.562 0.060 1.105 C4 C2 #9 C7 3 2 2 1 119.488 111.297 8.191 0.756 0.545 C4 C2 #9 H2 3 2 5 1 117.456 117.291 0.165 0.000 0.487 C7 C2 #9 H2 2 2 5 0 123.056 121.004 2.052 0.049 0.535 O3 C3 #10 N1 7 3 10 0 122.360 127.152 -4.792 0.472 0.907 O3 C3 #10 N3 7 3 10 0 121.689 127.152 -5.463 0.616 0.907 N1 C3 #10 N3 10 3 10 0 115.949 114.923 1.026 0.037 1.612 O1 C4 #11 N4 7 3 10 0 125.658 127.152 -1.494 0.045 0.907 O1 C4 #11 C2 7 3 2 1 118.662 122.623 -3.961 0.331 0.936 N4 C4 #11 C2 10 3 2 1 115.680 111.721 3.959 0.348 1.042 N3 C5 #12 H3 10 1 5 0 110.802 107.646 3.156 0.158 0.740 N3 C5 #12 H4 10 1 5 0 111.121 107.646 3.475 0.191 0.740 N3 C5 #12 H5 10 1 5 0 108.335 107.646 0.689 0.008 0.740 H3 C5 #12 H4 5 1 5 0 108.707 108.836 -0.129 0.000 0.516 H3 C5 #12 H5 5 1 5 0 108.887 108.836 0.051 0.000 0.516 H4 C5 #12 H5 5 1 5 0 108.943 108.836 0.107 0.000 0.516 O2 C6 #13 N2 7 3 9 1 120.287 127.084 -6.797 1.217 1.147 O2 C6 #13 N3 7 3 10 0 121.450 127.152 -5.702 0.672 0.907 N2 C6 #13 N3 9 3 10 1 118.261 116.608 1.653 0.068 1.154 N1 C7 #14 C2 10 2 2 0 122.449 120.828 1.621 0.057 1.003 N1 C7 #14 H1 10 2 5 0 117.155 114.859 2.296 0.076 0.667 C2 C7 #14 H1 2 2 5 0 120.395 121.004 -0.609 0.004 0.535 N4 C8 #15 H6 10 1 5 0 108.917 107.646 1.271 0.026 0.740 N4 C8 #15 H7 10 1 5 0 109.068 107.646 1.422 0.032 0.740 N4 C8 #15 H8 10 1 5 0 112.528 107.646 4.882 0.374 0.740 H6 C8 #15 H7 5 1 5 0 108.596 108.836 -0.240 0.001 0.516 H6 C8 #15 H8 5 1 5 0 108.848 108.836 0.012 0.000 0.516 H7 C8 #15 H8 5 1 5 0 108.809 108.836 -0.027 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 8.3216 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #4 C3 3 10 3 0 119.409 -0.865 0.004 0.002 -0.219 C3 N1 #4 C1 3 10 3 0 119.409 -0.865 0.020 0.009 -0.219 C1 N1 #4 C7 3 10 2 0 120.974 0.271 0.004 0.001 0.300 C7 N1 #4 C1 2 10 3 0 120.974 0.271 0.020 0.004 0.300 C3 N1 #4 C7 3 10 2 0 119.617 -1.086 0.020 -0.016 0.300 C7 N1 #4 C3 2 10 3 0 119.617 -1.086 0.020 -0.016 0.300 C1 N2 #5 C6 3 9 3 1 120.251 8.763 -0.005 -0.031 0.300 C6 N2 #5 C1 3 9 3 1 120.251 8.763 -0.002 -0.015 0.300 C3 N3 #6 C5 3 10 1 0 118.919 -0.681 0.008 -0.004 0.340 C5 N3 #6 C3 1 10 3 0 118.919 -0.681 0.014 0.001 -0.021 C3 N3 #6 C6 3 10 3 0 122.202 1.928 0.008 -0.008 -0.219 C6 N3 #6 C3 3 10 3 0 122.202 1.928 0.009 -0.009 -0.219 C5 N3 #6 C6 1 10 3 0 118.274 -1.326 0.014 0.001 -0.021 C6 N3 #6 C5 3 10 1 0 118.274 -1.326 0.009 -0.010 0.340 C1 N4 #7 C4 3 10 3 0 123.829 3.555 0.023 -0.045 -0.219 C4 N4 #7 C1 3 10 3 0 123.829 3.555 0.017 -0.034 -0.219 C1 N4 #7 C8 3 10 1 0 118.472 -1.128 0.023 -0.022 0.340 C8 N4 #7 C1 1 10 3 0 118.472 -1.128 0.020 0.001 -0.021 C4 N4 #7 C8 3 10 1 0 117.696 -1.904 0.017 -0.028 0.340 C8 N4 #7 C4 1 10 3 0 117.696 -1.904 0.020 0.002 -0.021 N1 C1 #8 N2 10 3 9 0 123.295 2.598 0.004 0.008 0.300 N2 C1 #8 N1 9 3 10 0 123.295 2.598 -0.005 -0.009 0.300 N1 C1 #8 N4 10 3 10 0 117.569 2.646 0.004 0.028 1.050 N4 C1 #8 N1 10 3 10 0 117.569 2.646 0.023 0.160 1.050 N2 C1 #8 N4 9 3 10 0 119.135 -1.562 -0.005 0.006 0.300 N4 C1 #8 N2 10 3 9 0 119.135 -1.562 0.023 -0.027 0.300 C4 C2 #9 C7 3 2 2 2 119.488 8.191 0.003 0.007 0.112 C7 C2 #9 C4 2 2 3 2 119.488 8.191 -0.001 -0.003 0.155 C4 C2 #9 H2 3 2 5 1 117.456 0.165 0.003 0.000 0.264 H2 C2 #9 C4 5 2 3 1 117.456 0.165 -0.001 0.000 0.156 C7 C2 #9 H2 2 2 5 0 123.056 2.052 -0.001 -0.001 0.207 H2 C2 #9 C7 5 2 2 0 123.056 2.052 -0.001 0.000 0.157 O3 C3 #10 N1 7 3 10 0 122.360 -4.792 0.013 -0.120 0.771 N1 C3 #10 O3 10 3 7 0 122.360 -4.792 0.020 -0.084 0.353 O3 C3 #10 N3 7 3 10 0 121.689 -5.463 0.013 -0.137 0.771 N3 C3 #10 O3 10 3 7 0 121.689 -5.463 0.008 -0.037 0.353 N1 C3 #10 N3 10 3 10 0 115.949 1.026 0.020 0.053 1.050 N3 C3 #10 N1 10 3 10 0 115.949 1.026 0.008 0.021 1.050 O1 C4 #11 N4 7 3 10 0 125.658 -1.494 0.005 -0.014 0.771 N4 C4 #11 O1 10 3 7 0 125.658 -1.494 0.017 -0.023 0.353 O1 C4 #11 C2 7 3 2 1 118.662 -3.961 0.005 -0.039 0.794 C2 C4 #11 O1 2 3 7 1 118.662 -3.961 0.003 -0.007 0.214 N4 C4 #11 C2 10 3 2 1 115.680 3.959 0.017 0.103 0.600 C2 C4 #11 N4 2 3 10 1 115.680 3.959 0.003 0.009 0.298 N3 C5 #12 H3 10 1 5 0 110.802 3.156 0.014 0.029 0.261 H3 C5 #12 N3 5 1 10 0 110.802 3.156 0.001 0.000 0.043 N3 C5 #12 H4 10 1 5 0 111.121 3.475 0.014 0.032 0.261 H4 C5 #12 N3 5 1 10 0 111.121 3.475 0.001 0.000 0.043 N3 C5 #12 H5 10 1 5 0 108.335 0.689 0.014 0.006 0.261 H5 C5 #12 N3 5 1 10 0 108.335 0.689 0.002 0.000 0.043 H3 C5 #12 H4 5 1 5 0 108.707 -0.129 0.001 0.000 0.115 H4 C5 #12 H3 5 1 5 0 108.707 -0.129 0.001 0.000 0.115 H3 C5 #12 H5 5 1 5 0 108.887 0.051 0.001 0.000 0.115 H5 C5 #12 H3 5 1 5 0 108.887 0.051 0.002 0.000 0.115 H4 C5 #12 H5 5 1 5 0 108.943 0.107 0.001 0.000 0.115 H5 C5 #12 H4 5 1 5 0 108.943 0.107 0.002 0.000 0.115 O2 C6 #13 N2 7 3 9 2 120.287 -6.797 0.006 -0.031 0.300 N2 C6 #13 O2 9 3 7 2 120.287 -6.797 -0.002 0.011 0.300 O2 C6 #13 N3 7 3 10 0 121.450 -5.702 0.006 -0.068 0.771 N3 C6 #13 O2 10 3 7 0 121.450 -5.702 0.009 -0.045 0.353 N2 C6 #13 N3 9 3 10 1 118.261 1.653 -0.002 -0.003 0.300 N3 C6 #13 N2 10 3 9 1 118.261 1.653 0.009 0.011 0.300 N1 C7 #14 C2 10 2 2 0 122.449 1.621 0.020 0.024 0.300 C2 C7 #14 N1 2 2 10 0 122.449 1.621 -0.001 -0.001 0.300 N1 C7 #14 H1 10 2 5 0 117.155 2.296 0.020 0.035 0.300 H1 C7 #14 N1 5 2 10 0 117.155 2.296 0.005 0.003 0.100 C2 C7 #14 H1 2 2 5 0 120.395 -0.609 -0.001 0.000 0.207 H1 C7 #14 C2 5 2 2 0 120.395 -0.609 0.005 -0.001 0.157 N4 C8 #15 H6 10 1 5 0 108.917 1.271 0.020 0.017 0.261 H6 C8 #15 N4 5 1 10 0 108.917 1.271 0.002 0.000 0.043 N4 C8 #15 H7 10 1 5 0 109.068 1.422 0.020 0.018 0.261 H7 C8 #15 N4 5 1 10 0 109.068 1.422 0.002 0.000 0.043 N4 C8 #15 H8 10 1 5 0 112.528 4.882 0.020 0.063 0.261 H8 C8 #15 N4 5 1 10 0 112.528 4.882 0.000 0.000 0.043 H6 C8 #15 H7 5 1 5 0 108.596 -0.240 0.002 0.000 0.115 H7 C8 #15 H6 5 1 5 0 108.596 -0.240 0.002 0.000 0.115 H6 C8 #15 H8 5 1 5 0 108.848 0.012 0.002 0.000 0.115 H8 C8 #15 H6 5 1 5 0 108.848 0.012 0.000 0.000 0.115 H7 C8 #15 H8 5 1 5 0 108.809 -0.027 0.002 0.000 0.115 H8 C8 #15 H7 5 1 5 0 108.809 -0.027 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2229 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C3 C7 #14 3 10 3 2 0.308 0.000 -0.020 C1 N1 C7 C3 #10 3 10 2 3 -0.313 0.000 -0.020 C3 N1 C7 C1 #8 3 10 2 3 0.309 0.000 -0.020 C3 N3 C5 C6 #13 3 10 1 3 -7.669 -0.026 -0.020 C3 N3 C6 C5 #12 3 10 3 1 7.934 -0.028 -0.020 C5 N3 C6 C3 #10 1 10 3 3 -7.622 -0.025 -0.020 C1 N4 C4 C8 #15 3 10 3 1 0.531 0.000 -0.020 C1 N4 C8 C4 #11 3 10 1 3 -0.501 0.000 -0.020 C4 N4 C8 C1 #8 3 10 1 3 0.498 0.000 -0.020 N1 C1 N2 N4 #7 10 3 9 10 -0.210 0.000 0.130 N1 C1 N4 N2 #5 10 3 10 9 0.198 0.000 0.130 N2 C1 N4 N1 #4 9 3 10 10 -0.201 0.000 0.130 C4 C2 C7 H2 #17 3 2 2 5 -0.135 0.000 0.012 C4 C2 H2 C7 #14 3 2 5 2 0.133 0.000 0.012 C7 C2 H2 C4 #11 2 2 5 3 -0.140 0.000 0.012 O3 C3 N1 N3 #6 7 3 10 10 0.539 0.001 0.113 O3 C3 N3 N1 #4 7 3 10 10 -0.535 0.001 0.113 N1 C3 N3 O3 #3 10 3 10 7 0.506 0.001 0.113 O1 C4 N4 C2 #9 7 3 10 2 0.123 0.000 0.116 O1 C4 C2 N4 #7 7 3 2 10 -0.114 0.000 0.116 N4 C4 C2 O1 #1 10 3 2 7 0.111 0.000 0.116 O2 C6 N2 N3 #6 7 3 9 10 -0.418 0.000 0.130 O2 C6 N3 N2 #5 7 3 10 9 0.423 0.001 0.130 N2 C6 N3 O2 #2 9 3 10 7 -0.409 0.000 0.130 N1 C7 C2 H1 #16 10 2 2 5 0.143 0.000 0.020 N1 C7 H1 C2 #9 10 2 5 2 -0.136 0.000 0.020 C2 C7 H1 N1 #4 2 2 5 10 0.140 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0753 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C4 #11 N4 #7 C1 7 3 10 3 0 -179.751 0.000 0.776 -0.585 -0.145 O1 C4 #11 N4 #7 C8 7 3 10 1 0 -0.351 -0.466 -0.319 6.294 -0.147 O1 C4 #11 C2 #9 C7 7 3 2 2 1 -179.731 0.000 0.362 1.978 0.000 O1 C4 #11 C2 #9 H2 7 3 2 5 1 0.117 0.000 0.000 2.046 0.000 O2 C6 #13 N2 #5 C1 7 3 9 3 1 173.790 0.021 0.000 1.800 0.000 O2 C6 #13 N3 #6 C3 7 3 10 3 0 -169.689 -0.023 0.776 -0.585 -0.145 O2 C6 #13 N3 #6 C5 7 3 10 1 0 1.294 -0.463 -0.319 6.294 -0.147 O3 C3 #10 N1 #4 C1 7 3 10 3 0 -176.753 -0.002 0.776 -0.585 -0.145 O3 C3 #10 N1 #4 C7 7 3 10 2 0 2.893 0.015 0.000 6.000 0.000 O3 C3 #10 N3 #6 C5 7 3 10 1 0 0.334 -0.466 -0.319 6.294 -0.147 O3 C3 #10 N3 #6 C6 7 3 10 3 0 171.260 -0.016 0.776 -0.585 -0.145 N1 C1 #8 N2 #5 C6 10 3 9 3 0 0.450 0.001 0.000 16.000 0.000 N1 C1 #8 N4 #7 C4 10 3 10 3 0 -0.918 0.002 0.000 6.000 0.000 N1 C1 #8 N4 #7 C8 10 3 10 1 0 179.686 0.000 0.000 6.000 0.000 N1 C3 #10 N3 #6 C5 10 3 10 1 0 -179.071 0.002 0.000 6.000 0.000 N1 C3 #10 N3 #6 C6 10 3 10 3 0 -8.144 0.120 0.000 6.000 0.000 N1 C7 #14 C2 #9 C4 10 2 2 3 0 -0.076 0.000 0.000 12.000 0.000 N1 C7 #14 C2 #9 H2 10 2 2 5 0 -179.915 0.000 0.000 12.000 0.000 N2 C1 #8 N1 #4 C3 9 3 10 3 0 1.118 0.002 0.000 6.000 0.000 N2 C1 #8 N1 #4 C7 9 3 10 2 0 -178.522 0.004 0.000 6.000 0.000 N2 C1 #8 N4 #7 C4 9 3 10 3 0 178.855 0.002 0.000 6.000 0.000 N2 C1 #8 N4 #7 C8 9 3 10 1 0 -0.541 0.001 0.000 6.000 0.000 N2 C6 #13 N3 #6 C3 9 3 10 3 2 9.831 0.175 0.000 6.000 0.000 N2 C6 #13 N3 #6 C5 9 3 10 1 2 -179.186 0.001 0.000 6.000 0.000 N3 C3 #10 N1 #4 C1 10 3 10 3 0 2.648 0.013 0.000 6.000 0.000 N3 C3 #10 N1 #4 C7 10 3 10 2 0 -177.707 0.010 0.000 6.000 0.000 N3 C6 #13 N2 #5 C1 10 3 9 3 1 -5.736 0.018 0.000 1.800 0.000 N4 C1 #8 N1 #4 C3 10 3 10 3 0 -179.119 0.001 0.000 6.000 0.000 N4 C1 #8 N1 #4 C7 10 3 10 2 0 1.240 0.003 0.000 6.000 0.000 N4 C1 #8 N2 #5 C6 10 3 9 3 0 -179.309 0.002 0.000 16.000 0.000 N4 C4 #11 C2 #9 C7 10 3 2 2 1 0.396 0.475 0.095 1.583 0.380 N4 C4 #11 C2 #9 H2 10 3 2 5 1 -179.757 0.000 0.000 1.395 0.227 C1 N1 #4 C7 #14 C2 3 10 2 2 0 -0.778 0.001 0.000 6.000 0.000 C1 N1 #4 C7 #14 H1 3 10 2 5 0 179.383 0.001 0.000 6.000 0.000 C1 N4 #7 C4 #11 C2 3 10 3 2 2 0.112 0.000 0.000 6.000 0.000 C1 N4 #7 C8 #15 H6 3 10 1 5 0 60.506 -0.534 -2.099 1.363 0.021 C1 N4 #7 C8 #15 H7 3 10 1 5 0 -57.862 -0.630 -2.099 1.363 0.021 C1 N4 #7 C8 #15 H8 3 10 1 5 0 -178.706 0.000 -2.099 1.363 0.021 C2 C4 #11 N4 #7 C8 2 3 10 1 2 179.512 0.000 0.000 6.000 0.000 C2 C7 #14 N1 #4 C3 2 2 10 3 0 179.582 0.000 0.000 6.000 0.000 C3 N1 #4 C7 #14 H1 3 10 2 5 0 -0.257 0.000 0.000 6.000 0.000 C3 N3 #6 C5 #12 H3 3 10 1 5 0 -152.523 0.181 -2.099 1.363 0.021 C3 N3 #6 C5 #12 H4 3 10 1 5 0 -31.555 -1.561 -2.099 1.363 0.021 C3 N3 #6 C5 #12 H5 3 10 1 5 0 88.090 0.286 -2.099 1.363 0.021 C4 N4 #7 C8 #15 H6 3 10 1 5 0 -118.928 0.523 -2.099 1.363 0.021 C4 N4 #7 C8 #15 H7 3 10 1 5 0 122.704 0.504 -2.099 1.363 0.021 C4 N4 #7 C8 #15 H8 3 10 1 5 0 1.860 -2.076 -2.099 1.363 0.021 C4 C2 #9 C7 #14 H1 3 2 2 5 0 179.758 0.000 0.000 12.000 0.000 C6 N3 #6 C5 #12 H3 3 10 1 5 0 36.192 -1.414 -2.099 1.363 0.021 C6 N3 #6 C5 #12 H4 3 10 1 5 0 157.160 0.130 -2.099 1.363 0.021 C6 N3 #6 C5 #12 H5 3 10 1 5 0 -83.194 0.177 -2.099 1.363 0.021 H1 C7 #14 C2 #9 H2 5 2 2 5 0 -0.081 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -4.9781 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -186.612 31.882 60.493 -28.611 -214.080 -4.414 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 O1 #1 4.026 -0.058 0.025 -0.083 10.635 3.717 0.070 N1 #4 O2 #2 3.950 -0.062 0.032 -0.094 10.837 3.717 0.070 N2 #5 O3 #3 3.998 -0.057 0.022 -0.080 30.911 3.655 0.072 N4 #7 N3 #6 4.057 -0.068 0.042 -0.109 14.268 3.890 0.072 C1 #8 O1 #1 3.593 -0.059 0.123 -0.182 -22.211 3.776 0.066 C1 #8 O2 #2 3.407 -0.020 0.237 -0.257 -23.406 3.776 0.066 C1 #8 O3 #3 3.526 -0.050 0.156 -0.205 -22.630 3.776 0.066 C1 #8 N3 #6 2.666 3.488 5.212 -1.724 -21.956 3.938 0.070 C2 #9 O3 #3 4.070 -0.058 0.037 -0.095 6.230 3.916 0.061 C2 #9 N2 #5 4.089 -0.065 0.053 -0.118 7.192 4.015 0.066 C2 #9 C1 #8 2.804 2.988 4.530 -1.541 -6.745 4.095 0.067 C3 #10 O2 #2 3.526 -0.050 0.156 -0.205 -27.393 3.776 0.066 C3 #10 N2 #5 2.764 2.082 3.341 -1.259 -40.367 3.892 0.069 C3 #10 N4 #7 3.641 -0.046 0.187 -0.233 -19.559 3.938 0.070 C3 #10 C2 #9 3.630 0.005 0.298 -0.293 -6.332 4.095 0.067 C4 #11 N1 #4 2.800 2.075 3.338 -1.263 -12.319 3.938 0.070 C4 #11 N2 #5 3.599 -0.045 0.184 -0.230 -27.773 3.892 0.069 C4 #11 C3 #10 4.189 -0.062 0.035 -0.098 33.278 3.984 0.068 C5 #12 O2 #2 2.715 1.589 2.657 -1.068 -15.406 3.747 0.067 C5 #12 O3 #3 2.735 1.455 2.474 -1.019 -15.295 3.747 0.067 C5 #12 N1 #4 3.681 -0.057 0.151 -0.208 -4.587 3.914 0.070 C5 #12 N2 #5 3.671 -0.061 0.134 -0.195 -13.278 3.867 0.069 C5 #12 C1 #8 4.115 -0.064 0.041 -0.106 13.638 3.961 0.068 C6 #13 O3 #3 3.536 -0.051 0.150 -0.202 -33.295 3.776 0.066 C6 #13 N1 #4 2.725 2.786 4.286 -1.500 -17.283 3.938 0.070 C6 #13 N4 #7 3.569 -0.026 0.238 -0.265 -24.312 3.938 0.070 C7 #14 O1 #1 3.518 -0.013 0.232 -0.245 1.631 3.916 0.061 C7 #14 O3 #3 2.738 2.181 3.408 -1.227 2.088 3.916 0.061 C7 #14 N2 #5 3.590 -0.008 0.267 -0.275 1.854 4.015 0.066 C7 #14 N3 #6 3.619 -0.006 0.279 -0.285 1.169 4.055 0.068 C7 #14 N4 #7 2.729 3.606 5.350 -1.744 1.544 4.055 0.068 C7 #14 C6 #13 4.107 -0.067 0.065 -0.131 -2.755 4.095 0.067 C8 #15 O1 #1 2.793 1.120 2.010 -0.891 -14.983 3.747 0.067 C8 #15 N1 #4 3.693 -0.059 0.145 -0.204 -4.572 3.914 0.070 C8 #15 N2 #5 2.716 2.359 3.716 -1.356 -17.859 3.867 0.069 C8 #15 C2 #9 3.759 -0.042 0.183 -0.225 -2.661 4.075 0.067 C8 #15 C6 #13 4.075 -0.065 0.047 -0.112 20.316 3.961 0.068 C8 #15 C7 #14 4.185 -0.065 0.047 -0.112 -0.965 4.075 0.067 H1 #16 O3 #3 2.390 0.811 1.371 -0.561 -11.637 3.280 0.036 H1 #16 N4 #7 3.816 -0.026 0.012 -0.038 -5.413 3.563 0.030 H1 #16 C1 #8 3.359 -0.018 0.073 -0.092 6.246 3.633 0.027 H1 #16 C3 #10 2.576 0.844 1.350 -0.506 9.816 3.633 0.027 H1 #16 C4 #11 3.423 -0.023 0.058 -0.081 6.621 3.633 0.027 H2 #17 O1 #1 2.561 0.318 0.678 -0.360 -8.154 3.280 0.036 H2 #17 N1 #4 3.376 -0.026 0.059 -0.085 -2.497 3.563 0.030 H2 #17 N4 #7 3.390 -0.026 0.056 -0.082 -4.562 3.563 0.030 H2 #17 C1 #8 3.886 -0.024 0.011 -0.035 7.214 3.633 0.027 H2 #17 H1 #16 2.473 0.058 0.200 -0.142 2.221 2.970 0.022 H3 #18 O2 #2 2.449 0.597 1.077 -0.479 0.000 3.280 0.036 H3 #18 C3 #10 3.310 -0.013 0.088 -0.101 0.000 3.633 0.027 H3 #18 C6 #13 2.593 0.784 1.270 -0.486 0.000 3.633 0.027 H4 #19 O3 #3 2.428 0.667 1.173 -0.507 0.000 3.280 0.036 H4 #19 C3 #10 2.588 0.801 1.292 -0.491 0.000 3.633 0.027 H4 #19 C6 #13 3.321 -0.014 0.085 -0.099 0.000 3.633 0.027 H5 #20 O2 #2 2.997 -0.018 0.112 -0.130 0.000 3.280 0.036 H5 #20 O3 #3 3.094 -0.030 0.076 -0.106 0.000 3.280 0.036 H5 #20 C3 #10 2.916 0.155 0.384 -0.229 0.000 3.633 0.027 H5 #20 C6 #13 2.871 0.201 0.454 -0.253 0.000 3.633 0.027 H6 #21 O1 #1 3.527 -0.031 0.014 -0.045 0.000 3.280 0.036 H6 #21 N2 #5 2.687 0.337 0.676 -0.339 0.000 3.489 0.031 H6 #21 C1 #8 2.729 0.420 0.771 -0.350 0.000 3.633 0.027 H6 #21 C4 #11 3.136 0.025 0.168 -0.143 0.000 3.633 0.027 H7 #22 O1 #1 3.564 -0.030 0.012 -0.042 0.000 3.280 0.036 H7 #22 N2 #5 2.660 0.388 0.749 -0.361 0.000 3.489 0.031 H7 #22 C1 #8 2.712 0.454 0.818 -0.364 0.000 3.633 0.027 H7 #22 C4 #11 3.161 0.017 0.153 -0.136 0.000 3.633 0.027 H8 #23 O1 #1 2.368 0.906 1.501 -0.595 0.000 3.280 0.036 H8 #23 N2 #5 3.799 -0.025 0.010 -0.036 0.000 3.489 0.031 H8 #23 C1 #8 3.381 -0.020 0.068 -0.088 0.000 3.633 0.027 H8 #23 C2 #9 3.993 -0.022 0.013 -0.035 0.000 3.793 0.025 H8 #23 C4 #11 2.529 1.033 1.603 -0.570 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,4'-BITHIAZOLE 981051419 New Structure Name/Conformational Index: SAFFOU RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 10 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 N5B C1 #3 C5B C2 #4 C5A C3 #5 C5A C1B #6 C5B N1B #7 N5B C2B #8 C5A C3B #9 C5A S1B #10 STHI H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 66 C1 #3 64 C2 #4 63 C3 #5 63 C1B #6 64 N1B #7 66 C2B #8 63 C3B #9 63 S1B #10 44 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C1B #6 0.000 N1B #7 0.000 C2B #8 0.000 C3B #9 0.000 S1B #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 N1 #2 -0.565 C1 #3 0.227 C2 #4 -0.110 C3 #5 0.228 C1B #6 0.227 N1B #7 -0.565 C2B #8 -0.110 C3B #9 0.228 S1B #10 -0.080 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 16.71278 Bond Stretching 0.37761 Angle Bending 3.67465 Out-of-Plane Bending 0.00000 Stretch-Bend 0.04738 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 8.38510 vdW Attraction -6.47218 Net vdW 1.91292 Electrostatic 10.70022 RMS gradient = 2.00E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #4 44 63 0 1.714 1.717 -0.003 0.002 3.589 S1 #1 C3 #5 44 63 0 1.716 1.717 -0.001 0.000 3.589 N1 #2 C1 #3 66 64 0 1.387 1.369 0.018 0.102 4.456 N1 #2 C3 #5 66 63 0 1.315 1.313 0.002 0.003 8.326 C1 #3 C2 #4 64 63 0 1.381 1.377 0.004 0.007 7.118 C1 #3 C1B #6 64 64 1 1.469 1.448 0.021 0.147 4.926 C2 #4 H1 #11 63 5 0 1.081 1.080 0.001 0.000 5.531 C3 #5 H2 #12 63 5 0 1.082 1.080 0.002 0.002 5.531 C1B #6 N1B #7 64 66 0 1.387 1.369 0.018 0.102 4.456 C1B #6 C2B #8 64 63 0 1.381 1.377 0.004 0.007 7.118 N1B #7 C3B #9 66 63 0 1.315 1.313 0.002 0.003 8.326 C2B #8 S1B #10 63 44 0 1.714 1.717 -0.003 0.002 3.589 C2B #8 H3 #13 63 5 0 1.081 1.080 0.001 0.000 5.531 C3B #9 S1B #10 63 44 0 1.716 1.717 -0.001 0.000 3.589 C3B #9 H4 #14 63 5 0 1.082 1.080 0.002 0.002 5.531 TOTAL BOND STRAIN ENERGY = 0.3776 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 63 44 63 0 89.260 88.495 0.765 0.025 1.962 C1 N1 #2 C3 64 66 63 0 109.089 103.779 5.310 0.718 1.206 N1 C1 #3 C2 66 64 63 0 115.420 111.621 3.799 0.320 1.038 N1 C1 #3 C1B 66 64 64 1 119.014 118.067 0.947 0.020 1.003 C2 C1 #3 C1B 63 64 64 1 125.566 124.584 0.982 0.017 0.827 S1 C2 #4 C1 44 63 64 0 109.875 108.480 1.395 0.036 0.853 S1 C2 #4 H1 44 63 5 0 121.956 126.141 -4.185 0.155 0.393 C1 C2 #4 H1 64 63 5 0 128.170 131.721 -3.551 0.163 0.577 S1 C3 #5 N1 44 63 66 0 116.356 114.516 1.840 0.063 0.854 S1 C3 #5 H2 44 63 5 0 121.367 126.141 -4.774 0.203 0.393 N1 C3 #5 H2 66 63 5 0 122.277 125.134 -2.857 0.117 0.643 C1 C1B #6 N1B 64 64 66 1 119.014 118.067 0.947 0.020 1.003 C1 C1B #6 C2B 64 64 63 1 125.568 124.584 0.984 0.017 0.827 N1B C1B #6 C2B 66 64 63 0 115.419 111.621 3.798 0.319 1.038 C1B N1B #7 C3B 64 66 63 0 109.089 103.779 5.310 0.718 1.206 C1B C2B #8 S1B 64 63 44 0 109.876 108.480 1.396 0.036 0.853 C1B C2B #8 H3 64 63 5 0 128.161 131.721 -3.560 0.164 0.577 S1B C2B #8 H3 44 63 5 0 121.963 126.141 -4.178 0.155 0.393 N1B C3B #9 S1B 66 63 44 0 116.358 114.516 1.842 0.063 0.854 N1B C3B #9 H4 66 63 5 0 122.277 125.134 -2.857 0.117 0.643 S1B C3B #9 H4 44 63 5 0 121.365 126.141 -4.776 0.203 0.393 C2B S1B #10 C3B 63 44 63 0 89.258 88.495 0.763 0.025 1.962 TOTAL ANGLE STRAIN ENERGY = 3.6746 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 S1 #1 C3 63 44 63 0 89.260 0.765 -0.003 -0.003 0.591 C3 S1 #1 C2 63 44 63 0 89.260 0.765 -0.001 -0.001 0.591 C1 N1 #2 C3 64 66 63 0 109.089 5.310 0.018 -0.042 -0.173 C3 N1 #2 C1 63 66 64 0 109.089 5.310 0.002 0.006 0.213 N1 C1 #3 C2 66 64 63 0 115.420 3.799 0.018 0.013 0.078 C2 C1 #3 N1 63 64 66 0 115.420 3.799 0.004 0.006 0.171 N1 C1 #3 C1B 66 64 64 1 119.014 0.947 0.018 0.013 0.300 C1B C1 #3 N1 64 64 66 1 119.014 0.947 0.021 0.015 0.300 C2 C1 #3 C1B 63 64 64 2 125.566 0.982 0.004 0.003 0.300 C1B C1 #3 C2 64 64 63 2 125.566 0.982 0.021 0.015 0.300 S1 C2 #4 C1 44 63 64 0 109.875 1.395 -0.003 -0.005 0.581 C1 C2 #4 S1 64 63 44 0 109.875 1.395 0.004 0.005 0.426 S1 C2 #4 H1 44 63 5 0 121.956 -4.185 -0.003 0.012 0.446 H1 C2 #4 S1 5 63 44 0 121.956 -4.185 0.001 0.000 -0.015 C1 C2 #4 H1 64 63 5 0 128.170 -3.551 0.004 -0.012 0.370 H1 C2 #4 C1 5 63 64 0 128.170 -3.551 0.001 0.000 0.055 S1 C3 #5 N1 44 63 66 0 116.356 1.840 -0.001 -0.003 0.542 N1 C3 #5 S1 66 63 44 0 116.356 1.840 0.002 0.004 0.365 S1 C3 #5 H2 44 63 5 0 121.367 -4.774 -0.001 0.006 0.446 H2 C3 #5 S1 5 63 44 0 121.367 -4.774 0.002 0.000 -0.015 N1 C3 #5 H2 66 63 5 0 122.277 -2.857 0.002 -0.007 0.464 H2 C3 #5 N1 5 63 66 0 122.277 -2.857 0.002 -0.002 0.110 C1 C1B #6 N1B 64 64 66 1 119.014 0.947 0.021 0.015 0.300 N1B C1B #6 C1 66 64 64 1 119.014 0.947 0.018 0.013 0.300 C1 C1B #6 C2B 64 64 63 2 125.568 0.984 0.021 0.015 0.300 C2B C1B #6 C1 63 64 64 2 125.568 0.984 0.004 0.003 0.300 N1B C1B #6 C2B 66 64 63 0 115.419 3.798 0.018 0.013 0.078 C2B C1B #6 N1B 63 64 66 0 115.419 3.798 0.004 0.006 0.171 C1B N1B #7 C3B 64 66 63 0 109.089 5.310 0.018 -0.042 -0.173 C3B N1B #7 C1B 63 66 64 0 109.089 5.310 0.002 0.006 0.213 C1B C2B #8 S1B 64 63 44 0 109.876 1.396 0.004 0.005 0.426 S1B C2B #8 C1B 44 63 64 0 109.876 1.396 -0.003 -0.005 0.581 C1B C2B #8 H3 64 63 5 0 128.161 -3.560 0.004 -0.012 0.370 H3 C2B #8 C1B 5 63 64 0 128.161 -3.560 0.001 0.000 0.055 S1B C2B #8 H3 44 63 5 0 121.963 -4.178 -0.003 0.012 0.446 H3 C2B #8 S1B 5 63 44 0 121.963 -4.178 0.001 0.000 -0.015 N1B C3B #9 S1B 66 63 44 0 116.358 1.842 0.002 0.004 0.365 S1B C3B #9 N1B 44 63 66 0 116.358 1.842 -0.001 -0.003 0.542 N1B C3B #9 H4 66 63 5 0 122.277 -2.857 0.002 -0.007 0.464 H4 C3B #9 N1B 5 63 66 0 122.277 -2.857 0.002 -0.002 0.110 S1B C3B #9 H4 44 63 5 0 121.365 -4.776 -0.001 0.006 0.446 H4 C3B #9 S1B 5 63 44 0 121.365 -4.776 0.002 0.000 -0.015 C2B S1B #10 C3B 63 44 63 0 89.258 0.763 -0.003 -0.003 0.591 C3B S1B #10 C2B 63 44 63 0 89.258 0.763 -0.001 -0.001 0.591 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0474 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C1B #6 66 64 63 64 0.000 0.000 0.040 N1 C1 C1B C2 #4 66 64 64 63 0.000 0.000 0.040 C2 C1 C1B N1 #2 63 64 64 66 0.000 0.000 0.040 S1 C2 C1 H1 #11 44 63 64 5 0.000 0.000 0.014 S1 C2 H1 C1 #3 44 63 5 64 0.000 0.000 0.014 C1 C2 H1 S1 #1 64 63 5 44 0.000 0.000 0.014 S1 C3 N1 H2 #12 44 63 66 5 0.000 0.000 0.055 S1 C3 H2 N1 #2 44 63 5 66 0.000 0.000 0.055 N1 C3 H2 S1 #1 66 63 5 44 0.000 0.000 0.055 C1 C1B N1B C2B #8 64 64 66 63 0.000 0.000 0.040 C1 C1B C2B N1B #7 64 64 63 66 0.000 0.000 0.040 N1B C1B C2B C1 #3 66 64 63 64 0.000 0.000 0.040 C1B C2B S1B H3 #13 64 63 44 5 0.000 0.000 0.014 C1B C2B H3 S1B #10 64 63 5 44 0.000 0.000 0.014 S1B C2B H3 C1B #6 44 63 5 64 0.000 0.000 0.014 N1B C3B S1B H4 #14 66 63 44 5 0.000 0.000 0.055 N1B C3B H4 S1B #10 66 63 5 44 0.000 0.000 0.055 S1B C3B H4 N1B #7 44 63 5 66 0.000 0.000 0.055 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #4 C1 #3 N1 44 63 64 66 0 0.003 0.000 0.000 7.000 0.000 S1 C2 #4 C1 #3 C1B 44 63 64 64 0 179.998 0.000 0.000 7.000 0.000 S1 C3 #5 N1 #2 C1 44 63 66 64 0 0.005 0.000 0.000 7.000 0.000 N1 C1 #3 C2 #4 H1 66 64 63 5 0 -179.999 0.000 0.000 7.000 0.000 N1 C1 #3 C1B #6 N1B 66 64 64 66 1 180.000 0.000 0.000 1.800 0.000 N1 C1 #3 C1B #6 C2B 66 64 64 63 1 -0.001 0.000 0.000 1.800 0.000 N1 C3 #5 S1 #1 C2 66 63 44 63 0 -0.003 0.000 0.000 7.000 0.000 C1 N1 #2 C3 #5 H2 64 66 63 5 0 -180.000 0.000 0.000 7.000 0.000 C1 C2 #4 S1 #1 C3 64 63 44 63 0 0.000 0.000 0.000 7.000 0.000 C1 C1B #6 N1B #7 C3B 64 64 66 63 0 -179.999 0.000 0.000 7.000 0.000 C1 C1B #6 C2B #8 S1B 64 64 63 44 0 -179.999 0.000 0.000 7.000 0.000 C1 C1B #6 C2B #8 H3 64 64 63 5 0 -0.003 0.000 0.000 7.000 0.000 C2 S1 #1 C3 #5 H2 63 44 63 5 0 -179.998 0.000 0.000 7.000 0.000 C2 C1 #3 N1 #2 C3 63 64 66 63 0 -0.005 0.000 0.000 7.000 0.000 C2 C1 #3 C1B #6 N1B 63 64 64 66 1 0.005 0.000 0.000 1.800 0.000 C2 C1 #3 C1B #6 C2B 63 64 64 63 1 -179.996 0.000 0.000 1.800 0.000 C3 S1 #1 C2 #4 H1 63 44 63 5 0 -179.998 0.000 0.000 7.000 0.000 C3 N1 #2 C1 #3 C1B 63 66 64 64 0 179.999 0.000 0.000 7.000 0.000 C1B C1 #3 C2 #4 H1 64 64 63 5 0 -0.004 0.000 0.000 7.000 0.000 C1B N1B #7 C3B #9 S1B 64 66 63 44 0 -0.002 0.000 0.000 7.000 0.000 C1B N1B #7 C3B #9 H4 64 66 63 5 0 180.000 0.000 0.000 7.000 0.000 C1B C2B #8 S1B #10 C3B 64 63 44 63 0 -0.001 0.000 0.000 7.000 0.000 N1B C1B #6 C2B #8 S1B 66 64 63 44 0 0.000 0.000 0.000 7.000 0.000 N1B C1B #6 C2B #8 H3 66 64 63 5 0 179.996 0.000 0.000 7.000 0.000 N1B C3B #9 S1B #10 C2B 66 63 44 63 0 0.002 0.000 0.000 7.000 0.000 C2B C1B #6 N1B #7 C3B 63 64 66 63 0 0.002 0.000 0.000 7.000 0.000 C2B S1B #10 C3B #9 H4 63 44 63 5 0 180.000 0.000 0.000 7.000 0.000 C3B S1B #10 C2B #8 H3 63 44 63 5 0 -179.998 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 12.613 1.913 8.385 -6.472 10.700 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1B #6 S1 #1 3.977 -0.093 0.342 -0.435 -1.124 4.286 0.134 C1B #6 C3 #5 3.576 0.096 0.478 -0.382 3.560 4.193 0.068 N1B #7 S1 #1 4.628 -0.080 0.022 -0.102 3.210 4.075 0.118 N1B #7 N1 #2 3.716 -0.070 0.052 -0.122 21.135 3.620 0.072 N1B #7 C2 #4 2.946 1.072 1.919 -0.847 5.169 3.955 0.063 C2B #8 S1 #1 5.050 -0.075 0.016 -0.091 0.573 4.286 0.134 C2B #8 N1 #2 2.946 1.072 1.919 -0.847 5.169 3.955 0.063 C2B #8 C2 #4 3.808 -0.028 0.226 -0.254 0.781 4.193 0.068 C2B #8 C3 #5 4.242 -0.067 0.058 -0.126 -1.941 4.193 0.068 C3B #9 C1 #3 3.576 0.096 0.478 -0.382 3.560 4.193 0.068 C3B #9 C2 #4 4.242 -0.067 0.058 -0.126 -1.941 4.193 0.068 S1B #10 N1 #2 4.628 -0.080 0.022 -0.102 3.210 4.075 0.118 S1B #10 C1 #3 3.977 -0.093 0.342 -0.435 -1.124 4.286 0.134 S1B #10 C2 #4 5.050 -0.075 0.016 -0.091 0.573 4.286 0.134 H1 #11 N1 #2 3.378 -0.034 0.032 -0.066 -6.161 3.368 0.034 H1 #11 C3 #5 3.472 -0.013 0.074 -0.087 2.419 3.793 0.025 H1 #11 C1B #6 2.923 0.263 0.529 -0.266 2.855 3.793 0.025 H1 #11 N1B #7 2.807 0.088 0.308 -0.220 -9.857 3.368 0.034 H2 #12 C1 #3 3.234 0.035 0.173 -0.139 2.584 3.793 0.025 H2 #12 C2 #4 3.472 -0.013 0.074 -0.087 -1.167 3.793 0.025 H3 #13 N1 #2 2.807 0.088 0.308 -0.220 -9.857 3.368 0.034 H3 #13 C1 #3 2.923 0.263 0.529 -0.266 2.855 3.793 0.025 H3 #13 N1B #7 3.378 -0.034 0.032 -0.066 -6.161 3.368 0.034 H3 #13 C3B #9 3.472 -0.013 0.074 -0.087 2.419 3.793 0.025 H4 #14 C1B #6 3.234 0.035 0.173 -0.139 2.584 3.793 0.025 H4 #14 C2B #8 3.472 -0.013 0.074 -0.087 -1.167 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,2'-BITHIAZOLE 981051419 New Structure Name/Conformational Index: SAFFUA RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI S2 #2 STHI N1 #3 N5B N2 #4 N5B C1 #5 C5A C2 #6 C5A C3 #7 C5B C4 #8 C5A C5 #9 C5A C6 #10 C5B H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 S2 #2 44 N1 #3 66 N2 #4 66 C1 #5 63 C2 #6 63 C3 #7 64 C4 #8 63 C5 #9 63 C6 #10 64 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 S2 #2 -0.080 N1 #3 -0.565 N2 #4 -0.565 C1 #5 0.378 C2 #6 -0.110 C3 #7 0.077 C4 #8 0.378 C5 #9 -0.110 C6 #10 0.077 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 39.61980 Bond Stretching 0.69755 Angle Bending 3.77280 Out-of-Plane Bending 0.00000 Stretch-Bend -0.16031 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 8.47299 vdW Attraction -6.56610 Net vdW 1.90688 Electrostatic 33.40288 RMS gradient = 3.32E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #5 44 63 0 1.726 1.717 0.009 0.020 3.589 S1 #1 C2 #6 44 63 0 1.713 1.717 -0.004 0.005 3.589 S2 #2 C4 #8 44 63 0 1.726 1.717 0.009 0.021 3.589 S2 #2 C5 #9 44 63 0 1.713 1.717 -0.004 0.005 3.589 N1 #3 C1 #5 66 63 0 1.322 1.313 0.009 0.048 8.326 N1 #3 C3 #7 66 64 0 1.381 1.369 0.012 0.044 4.456 N2 #4 C4 #8 66 63 0 1.322 1.313 0.009 0.047 8.326 N2 #4 C6 #10 66 64 0 1.381 1.369 0.012 0.043 4.456 C1 #5 C4 #8 63 63 1 1.446 1.412 0.034 0.454 5.729 C2 #6 C3 #7 63 64 0 1.377 1.377 0.000 0.000 7.118 C2 #6 H1 #11 63 5 0 1.080 1.080 0.000 0.000 5.531 C3 #7 H2 #12 64 5 0 1.083 1.080 0.003 0.005 5.506 C5 #9 C6 #10 63 64 0 1.377 1.377 0.000 0.000 7.118 C5 #9 H3 #13 63 5 0 1.080 1.080 0.000 0.000 5.531 C6 #10 H4 #14 64 5 0 1.083 1.080 0.003 0.005 5.506 TOTAL BOND STRAIN ENERGY = 0.6976 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 63 44 63 0 89.929 88.495 1.434 0.088 1.962 C4 S2 #2 C5 63 44 63 0 89.925 88.495 1.430 0.087 1.962 C1 N1 #3 C3 63 66 64 0 110.098 103.779 6.319 1.009 1.206 C4 N2 #4 C6 63 66 64 0 110.103 103.779 6.324 1.011 1.206 S1 C1 #5 N1 44 63 66 0 114.712 114.516 0.196 0.001 0.854 S1 C1 #5 C4 44 63 63 1 121.642 123.341 -1.699 0.057 0.894 N1 C1 #5 C4 66 63 63 1 123.647 124.689 -1.042 0.022 0.929 S1 C2 #6 C3 44 63 64 0 109.661 108.480 1.181 0.026 0.853 S1 C2 #6 H1 44 63 5 0 121.680 126.141 -4.461 0.177 0.393 C3 C2 #6 H1 64 63 5 0 128.659 131.721 -3.062 0.121 0.577 N1 C3 #7 C2 66 64 63 0 115.601 111.621 3.980 0.351 1.038 N1 C3 #7 H2 66 64 5 0 119.237 120.478 -1.241 0.024 0.699 C2 C3 #7 H2 63 64 5 0 125.161 126.170 -1.009 0.011 0.501 S2 C4 #8 N2 44 63 66 0 114.712 114.516 0.196 0.001 0.854 S2 C4 #8 C1 44 63 63 1 121.639 123.341 -1.702 0.057 0.894 N2 C4 #8 C1 66 63 63 1 123.650 124.689 -1.039 0.022 0.929 S2 C5 #9 C6 44 63 64 0 109.665 108.480 1.185 0.026 0.853 S2 C5 #9 H3 44 63 5 0 121.688 126.141 -4.453 0.176 0.393 C6 C5 #9 H3 64 63 5 0 128.647 131.721 -3.074 0.122 0.577 N2 C6 #10 C5 66 64 63 0 115.596 111.621 3.975 0.350 1.038 N2 C6 #10 H4 66 64 5 0 119.241 120.478 -1.237 0.024 0.699 C5 C6 #10 H4 63 64 5 0 125.163 126.170 -1.007 0.011 0.501 TOTAL ANGLE STRAIN ENERGY = 3.7728 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 63 44 63 0 89.929 1.434 0.009 0.019 0.591 C2 S1 #1 C1 63 44 63 0 89.929 1.434 -0.004 -0.009 0.591 C4 S2 #2 C5 63 44 63 0 89.925 1.430 0.009 0.019 0.591 C5 S2 #2 C4 63 44 63 0 89.925 1.430 -0.004 -0.009 0.591 C1 N1 #3 C3 63 66 64 0 110.098 6.319 0.009 0.031 0.213 C3 N1 #3 C1 64 66 63 0 110.098 6.319 0.012 -0.033 -0.173 C4 N2 #4 C6 63 66 64 0 110.103 6.324 0.009 0.030 0.213 C6 N2 #4 C4 64 66 63 0 110.103 6.324 0.012 -0.032 -0.173 S1 C1 #5 N1 44 63 66 0 114.712 0.196 0.009 0.002 0.542 N1 C1 #5 S1 66 63 44 0 114.712 0.196 0.009 0.002 0.365 S1 C1 #5 C4 44 63 63 2 121.642 -1.699 0.009 -0.019 0.500 C4 C1 #5 S1 63 63 44 2 121.642 -1.699 0.034 -0.044 0.300 N1 C1 #5 C4 66 63 63 1 123.647 -1.042 0.009 -0.007 0.300 C4 C1 #5 N1 63 63 66 1 123.647 -1.042 0.034 -0.027 0.300 S1 C2 #6 C3 44 63 64 0 109.661 1.181 -0.004 -0.008 0.581 C3 C2 #6 S1 64 63 44 0 109.661 1.181 0.000 -0.001 0.426 S1 C2 #6 H1 44 63 5 0 121.680 -4.461 -0.004 0.022 0.446 H1 C2 #6 S1 5 63 44 0 121.680 -4.461 0.000 0.000 -0.015 C3 C2 #6 H1 64 63 5 0 128.659 -3.062 0.000 0.001 0.370 H1 C2 #6 C3 5 63 64 0 128.659 -3.062 0.000 0.000 0.055 N1 C3 #7 C2 66 64 63 0 115.601 3.980 0.012 0.009 0.078 C2 C3 #7 N1 63 64 66 0 115.601 3.980 0.000 -0.001 0.171 N1 C3 #7 H2 66 64 5 0 119.237 -1.241 0.012 -0.017 0.452 H2 C3 #7 N1 5 64 66 0 119.237 -1.241 0.003 -0.001 0.113 C2 C3 #7 H2 63 64 5 0 125.161 -1.009 0.000 0.000 0.345 H2 C3 #7 C2 5 64 63 0 125.161 -1.009 0.003 -0.001 0.086 S2 C4 #8 N2 44 63 66 0 114.712 0.196 0.009 0.002 0.542 N2 C4 #8 S2 66 63 44 0 114.712 0.196 0.009 0.002 0.365 S2 C4 #8 C1 44 63 63 2 121.639 -1.702 0.009 -0.019 0.500 C1 C4 #8 S2 63 63 44 2 121.639 -1.702 0.034 -0.044 0.300 N2 C4 #8 C1 66 63 63 1 123.650 -1.039 0.009 -0.007 0.300 C1 C4 #8 N2 63 63 66 1 123.650 -1.039 0.034 -0.027 0.300 S2 C5 #9 C6 44 63 64 0 109.665 1.185 -0.004 -0.008 0.581 C6 C5 #9 S2 64 63 44 0 109.665 1.185 0.000 -0.001 0.426 S2 C5 #9 H3 44 63 5 0 121.688 -4.453 -0.004 0.022 0.446 H3 C5 #9 S2 5 63 44 0 121.688 -4.453 0.000 0.000 -0.015 C6 C5 #9 H3 64 63 5 0 128.647 -3.074 0.000 0.001 0.370 H3 C5 #9 C6 5 63 64 0 128.647 -3.074 0.000 0.000 0.055 N2 C6 #10 C5 66 64 63 0 115.596 3.975 0.012 0.009 0.078 C5 C6 #10 N2 63 64 66 0 115.596 3.975 0.000 -0.001 0.171 N2 C6 #10 H4 66 64 5 0 119.241 -1.237 0.012 -0.017 0.452 H4 C6 #10 N2 5 64 66 0 119.241 -1.237 0.003 -0.001 0.113 C5 C6 #10 H4 63 64 5 0 125.163 -1.007 0.000 0.000 0.345 H4 C6 #10 C5 5 64 63 0 125.163 -1.007 0.003 -0.001 0.086 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1603 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 N1 C4 #8 44 63 66 63 0.000 0.000 0.050 S1 C1 C4 N1 #3 44 63 63 66 0.000 0.000 0.050 N1 C1 C4 S1 #1 66 63 63 44 0.000 0.000 0.050 S1 C2 C3 H1 #11 44 63 64 5 0.000 0.000 0.014 S1 C2 H1 C3 #7 44 63 5 64 0.000 0.000 0.014 C3 C2 H1 S1 #1 64 63 5 44 0.000 0.000 0.014 N1 C3 C2 H2 #12 66 64 63 5 0.000 0.000 0.043 N1 C3 H2 C2 #6 66 64 5 63 0.000 0.000 0.043 C2 C3 H2 N1 #3 63 64 5 66 0.000 0.000 0.043 S2 C4 N2 C1 #5 44 63 66 63 0.000 0.000 0.050 S2 C4 C1 N2 #4 44 63 63 66 0.000 0.000 0.050 N2 C4 C1 S2 #2 66 63 63 44 0.000 0.000 0.050 S2 C5 C6 H3 #13 44 63 64 5 0.000 0.000 0.014 S2 C5 H3 C6 #10 44 63 5 64 0.000 0.000 0.014 C6 C5 H3 S2 #2 64 63 5 44 0.000 0.000 0.014 N2 C6 C5 H4 #14 66 64 63 5 0.000 0.000 0.043 N2 C6 H4 C5 #9 66 64 5 63 0.000 0.000 0.043 C5 C6 H4 N2 #4 63 64 5 66 0.000 0.000 0.043 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 N1 #3 C3 44 63 66 64 0 0.004 0.000 0.000 7.000 0.000 S1 C1 #5 C4 #8 S2 44 63 63 44 1 -179.998 0.000 0.000 1.800 0.000 S1 C1 #5 C4 #8 N2 44 63 63 66 1 -0.002 0.000 0.000 1.800 0.000 S1 C2 #6 C3 #7 N1 44 63 64 66 0 0.005 0.000 0.000 7.000 0.000 S1 C2 #6 C3 #7 H2 44 63 64 5 0 179.997 0.000 0.000 7.000 0.000 S2 C4 #8 N2 #4 C6 44 63 66 64 0 -0.002 0.000 0.000 7.000 0.000 S2 C4 #8 C1 #5 N1 44 63 63 66 1 0.005 0.000 0.000 1.800 0.000 S2 C5 #9 C6 #10 N2 44 63 64 66 0 0.004 0.000 0.000 7.000 0.000 S2 C5 #9 C6 #10 H4 44 63 64 5 0 179.999 0.000 0.000 7.000 0.000 N1 C1 #5 S1 #1 C2 66 63 44 63 0 -0.001 0.000 0.000 7.000 0.000 N1 C1 #5 C4 #8 N2 66 63 63 66 1 -179.999 0.000 0.000 1.800 0.000 N1 C3 #7 C2 #6 H1 66 64 63 5 0 -179.994 0.000 0.000 7.000 0.000 N2 C4 #8 S2 #2 C5 66 63 44 63 0 0.004 0.000 0.000 7.000 0.000 N2 C6 #10 C5 #9 H3 66 64 63 5 0 179.997 0.000 0.000 7.000 0.000 C1 S1 #1 C2 #6 C3 63 44 63 64 0 -0.002 0.000 0.000 7.000 0.000 C1 S1 #1 C2 #6 H1 63 44 63 5 0 179.997 0.000 0.000 7.000 0.000 C1 N1 #3 C3 #7 C2 63 66 64 63 0 -0.006 0.000 0.000 7.000 0.000 C1 N1 #3 C3 #7 H2 63 66 64 5 0 -179.999 0.000 0.000 7.000 0.000 C1 C4 #8 S2 #2 C5 63 63 44 63 0 179.999 0.000 0.000 7.000 0.000 C1 C4 #8 N2 #4 C6 63 63 66 64 0 -179.998 0.000 0.000 7.000 0.000 C2 S1 #1 C1 #5 C4 63 44 63 63 0 -179.998 0.000 0.000 7.000 0.000 C3 N1 #3 C1 #5 C4 64 66 63 63 0 -179.999 0.000 0.000 7.000 0.000 C4 S2 #2 C5 #9 C6 63 44 63 64 0 -0.004 0.000 0.000 7.000 0.000 C4 S2 #2 C5 #9 H3 63 44 63 5 0 -179.998 0.000 0.000 7.000 0.000 C4 N2 #4 C6 #10 C5 63 66 64 63 0 -0.001 0.000 0.000 7.000 0.000 C4 N2 #4 C6 #10 H4 63 66 64 5 0 -179.997 0.000 0.000 7.000 0.000 H1 C2 #6 C3 #7 H2 5 63 64 5 0 -0.002 0.000 0.000 7.000 0.000 H3 C5 #9 C6 #10 H4 5 63 64 5 0 -0.008 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 35.310 1.907 8.473 -6.566 33.403 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 4.387 -0.268 0.255 -0.522 0.359 4.369 0.268 N1 #3 S2 #2 3.106 1.470 2.834 -1.364 3.569 4.075 0.118 N2 #4 S1 #1 3.106 1.469 2.833 -1.364 3.568 4.075 0.118 N2 #4 N1 #3 3.650 -0.072 0.065 -0.137 21.512 3.620 0.072 C2 #6 S2 #2 5.136 -0.069 0.012 -0.081 0.563 4.286 0.134 C3 #7 S2 #2 4.481 -0.125 0.075 -0.200 -0.453 4.286 0.134 C4 #8 C2 #6 3.851 -0.039 0.197 -0.236 -2.655 4.193 0.068 C4 #8 C3 #7 3.606 0.071 0.433 -0.362 1.988 4.193 0.068 C5 #9 S1 #1 5.136 -0.069 0.012 -0.081 0.563 4.286 0.134 C5 #9 C1 #5 3.851 -0.039 0.197 -0.236 -2.655 4.193 0.068 C6 #10 S1 #1 4.480 -0.125 0.075 -0.200 -0.453 4.286 0.134 C6 #10 C1 #5 3.606 0.071 0.433 -0.362 1.988 4.193 0.068 H1 #11 N1 #3 3.373 -0.034 0.033 -0.067 -6.170 3.368 0.034 H1 #11 C1 #5 3.491 -0.015 0.070 -0.084 3.989 3.793 0.025 H2 #12 S1 #1 3.589 -0.022 0.138 -0.161 -0.821 3.929 0.044 H2 #12 C1 #5 3.221 0.040 0.182 -0.142 4.319 3.793 0.025 H2 #12 H1 #11 2.676 -0.006 0.079 -0.085 2.056 2.970 0.022 H3 #13 N2 #4 3.373 -0.034 0.033 -0.067 -6.170 3.368 0.034 H3 #13 C4 #8 3.491 -0.015 0.070 -0.084 3.989 3.793 0.025 H4 #14 S2 #2 3.589 -0.022 0.138 -0.161 -0.821 3.929 0.044 H4 #14 C4 #8 3.221 0.040 0.182 -0.142 4.319 3.793 0.025 H4 #14 H3 #13 2.676 -0.006 0.079 -0.085 2.056 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: NITRODIAZOACETIC ACID (AT -60 DEG.C) 981051419 New Structure Name/Conformational Index: SAFKAL ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=N C2 #2 COO N1 #3 NO2 N2 #4 =N= N3 #5 NAZT O1 #6 O2N O2 #7 O2N O3 #8 O=CO O4 #9 OC=O H1 #10 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 3 N1 #3 45 N2 #4 53 N3 #5 47 O1 #6 32 O2 #7 32 O3 #8 7 O4 #9 6 H1 #10 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 O1 #6 0.000 O2 #7 0.000 O3 #8 0.000 O4 #9 0.000 H1 #10 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.178 C2 #2 0.720 N1 #3 0.875 N2 #4 0.357 N3 #5 -0.370 O1 #6 -0.520 O2 #7 -0.520 O3 #8 -0.570 O4 #9 -0.650 H1 #10 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -73.74663 Bond Stretching 0.76591 Angle Bending 7.92207 Out-of-Plane Bending 0.02158 Stretch-Bend -1.13190 Bond Torsion Rotatable Bonds 4.00309 Ring Bonds 0.00000 Total Torsion 4.00309 Nonbonded vdW Repulsion 11.35849 vdW Attraction -6.72812 Net vdW 4.63037 Electrostatic -89.95775 RMS gradient = 3.16E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 3 3 1 1.464 1.489 -0.025 0.215 4.418 C1 #1 N1 #3 3 45 0 1.420 1.440 -0.020 0.130 4.531 C1 #1 N2 #4 3 53 0 1.310 1.320 -0.010 0.060 7.637 C2 #2 O3 #8 3 7 0 1.211 1.222 -0.011 0.116 12.950 C2 #2 O4 #9 3 6 0 1.332 1.355 -0.023 0.232 5.801 N1 #3 O1 #6 45 32 0 1.235 1.233 0.002 0.003 9.420 N1 #3 O2 #7 45 32 0 1.236 1.233 0.003 0.005 9.420 N2 #4 N3 #5 53 47 0 1.142 1.140 0.002 0.003 12.192 O4 #9 H1 #10 6 24 0 0.982 0.981 0.001 0.001 7.403 TOTAL BOND STRAIN ENERGY = 0.7659 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 3 3 45 1 129.211 121.023 8.188 1.274 0.919 C2 C1 #1 N2 3 3 53 1 115.252 109.169 6.083 0.909 1.170 N1 C1 #1 N2 45 3 53 0 115.531 105.849 9.682 2.648 1.382 C1 C2 #2 O3 3 3 7 1 123.412 117.024 6.388 0.785 0.919 C1 C2 #2 O4 3 3 6 1 111.618 103.030 8.588 1.421 0.935 O3 C2 #2 O4 7 3 6 0 124.950 124.425 0.525 0.007 1.155 C1 N1 #3 O1 3 45 32 0 115.495 115.589 -0.094 0.000 1.343 C1 N1 #3 O2 3 45 32 0 118.346 115.589 2.757 0.220 1.343 O1 N1 #3 O2 32 45 32 0 126.158 128.036 -1.878 0.115 1.467 C1 N2 #4 N3 3 53 47 0 178.342 180.000 -1.658 0.035 0.574 C2 O4 #9 H1 3 6 24 0 105.769 111.948 -6.179 0.509 0.583 TOTAL ANGLE STRAIN ENERGY = 7.9221 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 3 3 45 1 129.211 8.188 -0.025 -0.157 0.300 N1 C1 #1 C2 45 3 3 1 129.211 8.188 -0.020 -0.121 0.300 C2 C1 #1 N2 3 3 53 1 115.252 6.083 -0.025 -0.116 0.300 N2 C1 #1 C2 53 3 3 1 115.252 6.083 -0.010 -0.047 0.300 N1 C1 #1 N2 45 3 53 0 115.531 9.682 -0.020 -0.143 0.300 N2 C1 #1 N1 53 3 45 0 115.531 9.682 -0.010 -0.076 0.300 C1 C2 #2 O3 3 3 7 1 123.412 6.388 -0.025 0.038 -0.093 O3 C2 #2 C1 7 3 3 1 123.412 6.388 -0.011 -0.153 0.866 C1 C2 #2 O4 3 3 6 1 111.618 8.588 -0.025 -0.036 0.066 O4 C2 #2 C1 6 3 3 1 111.618 8.588 -0.023 -0.332 0.668 O3 C2 #2 O4 7 3 6 0 124.950 0.525 -0.011 -0.008 0.578 O4 C2 #2 O3 6 3 7 0 124.950 0.525 -0.023 -0.015 0.494 C1 N1 #3 O1 3 45 32 0 115.495 -0.094 -0.020 0.001 0.300 O1 N1 #3 C1 32 45 3 0 115.495 -0.094 0.002 0.000 0.300 C1 N1 #3 O2 3 45 32 0 118.346 2.757 -0.020 -0.041 0.300 O2 N1 #3 C1 32 45 3 0 118.346 2.757 0.003 0.006 0.300 O1 N1 #3 O2 32 45 32 0 126.158 -1.878 0.002 -0.003 0.300 O2 N1 #3 O1 32 45 32 0 126.158 -1.878 0.003 -0.004 0.300 C2 O4 #9 H1 3 6 24 0 105.769 -6.179 -0.023 0.077 0.215 H1 O4 #9 C2 24 6 3 0 105.769 -6.179 0.001 -0.001 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = -1.1319 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N1 N2 #4 3 3 45 53 -0.845 0.002 0.130 C2 C1 N2 N1 #3 3 3 53 45 0.724 0.001 0.130 N1 C1 N2 C2 #2 45 3 53 3 -0.725 0.001 0.130 C1 C2 O3 O4 #9 3 3 7 6 1.438 0.006 0.127 C1 C2 O4 O3 #8 3 3 6 7 -1.291 0.005 0.127 O3 C2 O4 C1 #1 7 3 6 3 1.464 0.006 0.127 C1 N1 O1 O2 #7 3 45 32 32 0.132 0.000 0.150 C1 N1 O2 O1 #6 3 45 32 32 -0.136 0.000 0.150 O1 N1 O2 C1 #1 32 45 32 3 0.148 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0216 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 O4 #9 H1 3 3 6 24 2 -179.246 0.001 1.663 4.073 0.094 C2 C1 #1 N1 #3 O1 3 3 45 32 2 -0.042 0.000 0.000 1.800 0.000 C2 C1 #1 N1 #3 O2 3 3 45 32 2 -179.891 0.000 0.000 1.800 0.000 N1 C1 #1 C2 #2 O3 45 3 3 7 1 -94.338 0.597 0.000 0.600 0.000 N1 C1 #1 C2 #2 O4 45 3 3 6 1 87.208 0.599 0.000 0.600 0.000 N2 C1 #1 C2 #2 O3 53 3 3 7 1 84.728 0.595 0.000 0.600 0.000 N2 C1 #1 C2 #2 O4 53 3 3 6 1 -93.725 0.597 0.000 0.600 0.000 N2 C1 #1 N1 #3 O1 53 3 45 32 0 -179.106 0.000 0.000 1.800 0.000 N2 C1 #1 N1 #3 O2 53 3 45 32 0 1.045 0.001 0.000 1.800 0.000 O3 C2 #2 O4 #9 H1 7 3 6 24 0 2.329 1.614 1.662 6.152 -0.058 TOTAL TORSION STRAIN ENERGY = 4.0031 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -81.324 4.630 11.358 -6.728 -89.958 4.003 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #5 C2 #2 3.335 0.121 0.531 -0.411 -19.598 3.938 0.070 N3 #5 N1 #3 3.333 0.149 0.591 -0.441 -23.831 3.962 0.072 O1 #6 C2 #2 2.877 1.014 1.874 -0.860 -31.853 3.823 0.068 O1 #6 N2 #4 3.407 -0.025 0.253 -0.278 -13.360 3.767 0.072 O2 #7 C2 #2 3.679 -0.064 0.111 -0.175 -25.006 3.823 0.068 O2 #7 N2 #4 2.573 3.295 4.981 -1.685 -17.604 3.767 0.072 O2 #7 N3 #5 3.286 0.038 0.389 -0.351 19.149 3.767 0.072 O3 #8 N1 #3 3.402 -0.008 0.270 -0.278 -35.985 3.805 0.067 O3 #8 N2 #4 3.072 0.222 0.705 -0.483 -16.216 3.717 0.070 O3 #8 N3 #5 3.936 -0.063 0.033 -0.096 17.570 3.717 0.070 O3 #8 O1 #6 3.540 -0.076 0.081 -0.157 27.416 3.559 0.076 O4 #9 N1 #3 3.278 0.084 0.460 -0.376 -42.559 3.827 0.069 O4 #9 N2 #4 3.073 0.259 0.771 -0.512 -18.486 3.742 0.071 O4 #9 N3 #5 3.960 -0.064 0.034 -0.098 19.916 3.742 0.071 O4 #9 O1 #6 3.403 -0.066 0.149 -0.216 32.501 3.590 0.076 H1 #10 C1 #1 3.145 -0.030 0.060 -0.090 6.954 3.299 0.033 H1 #10 O3 #8 2.294 -0.015 0.042 -0.057 -30.288 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-(1-HYDROXYETHYL)-3-(2-(IMINIOMETHYLAMINO)ETHYLTHIO)-7-OXO 981051419 New Structure Name/Conformational Index: SAHSOJ RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 1 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 C=C C2 #3 C=C C3 #4 CR C4 #5 CR4R C5 #6 CR4R C6 #7 C=ON C7 #8 CR C8 #9 CR C9 #10 CO2M C10 #11 CR C11 #12 CR C12 #13 C=N O1 #14 O=CN O2 #15 OR S1 #16 S O3 #17 O2CM O4 #18 O2CM N2 #19 NC=N N3 #20 N=C H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HC H14 #34 HOR H15 #35 HNCN H16 #36 HN=C OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 2 C2 #3 2 C3 #4 1 C4 #5 20 C5 #6 20 C6 #7 3 C7 #8 1 C8 #9 1 C9 #10 41 C10 #11 1 C11 #12 1 C12 #13 3 O1 #14 7 O2 #15 6 S1 #16 15 O3 #17 32 O4 #18 32 N2 #19 40 N3 #20 9 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 5 H14 #34 21 H15 #35 28 H16 #36 27 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 C7 #8 0.000 C8 #9 0.000 C9 #10 0.000 C10 #11 0.000 C11 #12 0.000 C12 #13 0.000 O1 #14 0.000 O2 #15 0.000 S1 #16 0.000 O3 #17 -0.500 O4 #18 -0.500 N2 #19 0.000 N3 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H16 #36 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.394 C1 #2 -0.141 C2 #3 -0.037 C3 #4 0.138 C4 #5 0.225 C5 #6 0.053 C6 #7 0.577 C7 #8 0.280 C8 #9 0.000 C9 #10 1.050 C10 #11 0.230 C11 #12 0.369 C12 #13 0.440 O1 #14 -0.570 O2 #15 -0.680 S1 #16 -0.331 O3 #17 -0.900 O4 #18 -0.900 N2 #19 -0.819 N3 #20 -0.850 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.060 H14 #34 0.400 H15 #35 0.400 H16 #36 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 29.28908 Bond Stretching 2.45955 Angle Bending 13.03939 Out-of-Plane Bending -4.53542 Stretch-Bend -0.94262 Bond Torsion Rotatable Bonds 4.51255 Ring Bonds 23.50063 Total Torsion 28.01317 Nonbonded vdW Repulsion 47.69998 vdW Attraction -33.90087 Net vdW 13.79911 Electrostatic -22.54411 RMS gradient = 3.17E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 2 0 1.392 1.362 0.030 0.393 6.329 N1 #1 C4 #5 10 20 0 1.485 1.456 0.029 0.248 4.240 N1 #1 C6 #7 10 3 0 1.370 1.369 0.001 0.000 5.829 C1 #2 C2 #3 2 2 0 1.343 1.333 0.010 0.067 9.505 C1 #2 C9 #10 2 41 0 1.549 1.505 0.044 0.476 3.746 C2 #3 C3 #4 2 1 0 1.501 1.482 0.019 0.118 4.539 C2 #3 S1 #16 2 15 0 1.723 1.720 0.003 0.003 3.896 C3 #4 C4 #5 1 20 0 1.524 1.504 0.020 0.131 4.650 C3 #4 H1 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #4 H2 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #5 C5 #6 20 20 0 1.552 1.526 0.026 0.175 3.663 C4 #5 H3 #23 20 5 0 1.098 1.093 0.005 0.010 4.852 C5 #6 C6 #7 20 3 0 1.540 1.530 0.010 0.021 3.298 C5 #6 C7 #8 20 1 0 1.517 1.504 0.013 0.056 4.650 C5 #6 H4 #24 20 5 0 1.098 1.093 0.005 0.010 4.852 C6 #7 O1 #14 3 7 0 1.210 1.222 -0.012 0.133 12.950 C7 #8 C8 #9 1 1 0 1.522 1.508 0.014 0.062 4.258 C7 #8 O2 #15 1 6 0 1.431 1.418 0.013 0.057 5.047 C7 #8 H5 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #9 H6 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #9 H7 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #9 H8 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #10 O3 #17 41 32 0 1.263 1.261 0.002 0.003 9.756 C9 #10 O4 #18 41 32 0 1.266 1.261 0.005 0.020 9.756 C10 #11 C11 #12 1 1 0 1.532 1.508 0.024 0.170 4.258 C10 #11 S1 #16 1 15 0 1.830 1.805 0.025 0.123 2.893 C10 #11 H9 #29 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #11 H10 #30 1 5 0 1.092 1.093 -0.001 0.000 4.766 C11 #12 N2 #19 1 40 0 1.460 1.446 0.014 0.065 4.922 C11 #12 H11 #31 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #12 H12 #32 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #13 N2 #19 3 40 0 1.359 1.370 -0.011 0.054 6.110 C12 #13 N3 #20 3 9 0 1.283 1.290 -0.007 0.033 10.077 C12 #13 H13 #33 3 5 0 1.104 1.101 0.003 0.002 4.650 O2 #15 H14 #34 6 21 0 0.973 0.972 0.001 0.000 7.794 N2 #19 H15 #35 40 28 0 1.019 1.018 0.001 0.001 6.576 N3 #20 H16 #36 9 27 0 1.022 1.026 -0.004 0.007 6.230 TOTAL BOND STRAIN ENERGY = 2.4596 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 2 10 20 0 107.744 111.544 -3.800 0.368 1.132 C1 N1 #1 C6 2 10 3 0 120.717 120.703 0.014 0.000 1.000 C4 N1 #1 C6 20 10 3 4 94.621 93.349 1.272 0.048 1.371 N1 C1 #2 C2 10 2 2 0 112.392 120.828 -8.436 1.657 1.003 N1 C1 #2 C9 10 2 41 0 121.827 120.000 1.827 0.069 0.951 C2 C1 #2 C9 2 2 41 0 125.753 110.442 15.311 1.983 0.432 C1 C2 #3 C3 2 2 1 0 110.683 122.141 -11.458 2.089 0.672 C1 C2 #3 S1 2 2 15 0 129.973 121.553 8.420 1.362 0.931 C3 C2 #3 S1 1 2 15 0 119.244 119.465 -0.221 0.001 0.939 C2 C3 #4 C4 2 1 20 0 102.779 107.448 -4.669 0.520 1.053 C2 C3 #4 H1 2 1 5 0 112.042 110.292 1.750 0.042 0.632 C2 C3 #4 H2 2 1 5 0 110.693 110.292 0.401 0.002 0.632 C4 C3 #4 H1 20 1 5 0 111.599 111.000 0.599 0.006 0.706 C4 C3 #4 H2 20 1 5 0 110.641 111.000 -0.359 0.002 0.706 H1 C3 #4 H2 5 1 5 0 108.998 108.836 0.162 0.000 0.516 N1 C4 #5 C3 10 20 1 0 106.281 110.057 -3.776 0.353 1.100 N1 C4 #5 C5 10 20 20 4 87.395 87.497 -0.102 0.000 1.468 N1 C4 #5 H3 10 20 5 0 110.659 112.010 -1.351 0.027 0.663 C3 C4 #5 C5 1 20 20 0 121.533 113.313 8.220 0.701 0.502 C3 C4 #5 H3 1 20 5 0 112.606 114.057 -1.451 0.019 0.417 C5 C4 #5 H3 20 20 5 0 114.548 113.940 0.608 0.005 0.564 C4 C5 #6 C6 20 20 3 4 85.553 88.961 -3.408 0.397 1.524 C4 C5 #6 C7 20 20 1 0 115.635 113.313 2.322 0.058 0.502 C4 C5 #6 H4 20 20 5 0 113.318 113.940 -0.622 0.005 0.564 C6 C5 #6 C7 3 20 1 0 114.991 114.940 0.051 0.000 0.906 C6 C5 #6 H4 3 20 5 0 111.915 112.989 -1.074 0.016 0.624 C7 C5 #6 H4 1 20 5 0 112.762 114.057 -1.295 0.015 0.417 N1 C6 #7 C5 10 3 20 4 92.181 92.724 -0.543 0.009 1.338 N1 C6 #7 O1 10 3 7 0 133.658 127.152 6.506 0.803 0.907 C5 C6 #7 O1 20 3 7 0 134.158 129.492 4.666 0.329 0.713 C5 C7 #8 C8 20 1 1 0 110.930 108.659 2.271 0.114 1.021 C5 C7 #8 O2 20 1 6 0 108.326 108.202 0.124 0.000 1.293 C5 C7 #8 H5 20 1 5 0 111.222 111.000 0.222 0.001 0.706 C8 C7 #8 O2 1 1 6 0 108.664 108.133 0.531 0.006 0.992 C8 C7 #8 H5 1 1 5 0 109.970 110.549 -0.579 0.005 0.636 O2 C7 #8 H5 6 1 5 0 107.620 108.577 -0.957 0.016 0.781 C7 C8 #9 H6 1 1 5 0 110.549 110.549 0.000 0.000 0.636 C7 C8 #9 H7 1 1 5 0 111.699 110.549 1.150 0.018 0.636 C7 C8 #9 H8 1 1 5 0 110.948 110.549 0.399 0.002 0.636 H6 C8 #9 H7 5 1 5 0 108.453 108.836 -0.383 0.002 0.516 H6 C8 #9 H8 5 1 5 0 106.753 108.836 -2.083 0.050 0.516 H7 C8 #9 H8 5 1 5 0 108.266 108.836 -0.570 0.004 0.516 C1 C9 #10 O3 2 41 32 0 115.395 115.461 -0.066 0.000 1.309 C1 C9 #10 O4 2 41 32 0 114.441 115.461 -1.020 0.030 1.309 O3 C9 #10 O4 32 41 32 0 130.011 130.600 -0.589 0.009 1.181 C11 C10 #11 S1 1 1 15 0 111.041 107.397 3.644 0.211 0.743 C11 C10 #11 H9 1 1 5 0 109.636 110.549 -0.913 0.012 0.636 C11 C10 #11 H10 1 1 5 0 107.941 110.549 -2.608 0.097 0.636 S1 C10 #11 H9 15 1 5 0 109.355 109.609 -0.254 0.001 0.576 S1 C10 #11 H10 15 1 5 0 109.609 109.609 0.000 0.000 0.576 H9 C10 #11 H10 5 1 5 0 109.228 108.836 0.392 0.002 0.516 C10 C11 #12 N2 1 1 40 0 111.513 108.678 2.835 0.195 1.130 C10 C11 #12 H11 1 1 5 0 110.222 110.549 -0.327 0.001 0.636 C10 C11 #12 H12 1 1 5 0 108.426 110.549 -2.123 0.064 0.636 N2 C11 #12 H11 40 1 5 0 109.630 109.870 -0.240 0.001 0.719 N2 C11 #12 H12 40 1 5 0 109.426 109.870 -0.444 0.003 0.719 H11 C11 #12 H12 5 1 5 0 107.528 108.836 -1.308 0.020 0.516 N2 C12 #13 N3 40 3 9 0 128.356 128.078 0.278 0.001 0.844 N2 C12 #13 H13 40 3 5 0 112.435 111.684 0.751 0.012 0.959 N3 C12 #13 H13 9 3 5 0 119.204 119.491 -0.287 0.001 0.623 C7 O2 #15 H14 1 6 21 0 107.124 106.503 0.621 0.007 0.793 C2 S1 #16 C10 2 15 1 0 102.295 97.853 4.442 0.554 1.321 C11 N2 #19 C12 1 40 3 0 124.080 118.319 5.761 0.703 1.007 C11 N2 #19 H15 1 40 28 0 111.513 112.374 -0.861 0.011 0.689 C12 N2 #19 H15 3 40 28 0 115.212 114.808 0.404 0.003 0.700 C12 N3 #20 H16 3 9 27 0 108.896 108.779 0.117 0.000 0.818 TOTAL ANGLE STRAIN ENERGY = 13.0394 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 2 10 20 0 107.744 -3.800 0.030 -0.087 0.300 C4 N1 #1 C1 20 10 2 0 107.744 -3.800 0.029 -0.084 0.300 C1 N1 #1 C6 2 10 3 0 120.717 0.014 0.030 0.000 0.300 C6 N1 #1 C1 3 10 2 0 120.717 0.014 0.001 0.000 0.300 C4 N1 #1 C6 20 10 3 4 94.621 1.272 0.029 0.028 0.300 C6 N1 #1 C4 3 10 20 4 94.621 1.272 0.001 0.001 0.300 N1 C1 #2 C2 10 2 2 0 112.392 -8.436 0.030 -0.193 0.300 C2 C1 #2 N1 2 2 10 0 112.392 -8.436 0.010 -0.063 0.300 N1 C1 #2 C9 10 2 41 0 121.827 1.827 0.030 0.042 0.300 C9 C1 #2 N1 41 2 10 0 121.827 1.827 0.044 0.060 0.300 C2 C1 #2 C9 2 2 41 0 125.753 15.311 0.010 0.073 0.191 C9 C1 #2 C2 41 2 2 0 125.753 15.311 0.044 -0.079 -0.047 C1 C2 #3 C3 2 2 1 0 110.683 -11.458 0.010 -0.059 0.207 C3 C2 #3 C1 1 2 2 0 110.683 -11.458 0.019 -0.113 0.203 C1 C2 #3 S1 2 2 15 0 129.973 8.420 0.010 0.063 0.300 S1 C2 #3 C1 15 2 2 0 129.973 8.420 0.003 0.035 0.500 C3 C2 #3 S1 1 2 15 0 119.244 -0.221 0.019 -0.003 0.300 S1 C2 #3 C3 15 2 1 0 119.244 -0.221 0.003 -0.001 0.500 C2 C3 #4 C4 2 1 20 0 102.779 -4.669 0.019 -0.068 0.300 C4 C3 #4 C2 20 1 2 0 102.779 -4.669 0.020 -0.071 0.300 C2 C3 #4 H1 2 1 5 0 112.042 1.750 0.019 0.020 0.234 H1 C3 #4 C2 5 1 2 0 112.042 1.750 0.002 0.001 0.088 C2 C3 #4 H2 2 1 5 0 110.693 0.401 0.019 0.005 0.234 H2 C3 #4 C2 5 1 2 0 110.693 0.401 0.003 0.000 0.088 C4 C3 #4 H1 20 1 5 0 111.599 0.599 0.020 0.010 0.327 H1 C3 #4 C4 5 1 20 0 111.599 0.599 0.002 0.000 0.069 C4 C3 #4 H2 20 1 5 0 110.641 -0.359 0.020 -0.006 0.327 H2 C3 #4 C4 5 1 20 0 110.641 -0.359 0.003 0.000 0.069 H1 C3 #4 H2 5 1 5 0 108.998 0.162 0.002 0.000 0.115 H2 C3 #4 H1 5 1 5 0 108.998 0.162 0.003 0.000 0.115 N1 C4 #5 C3 10 20 1 0 106.281 -3.776 0.029 -0.083 0.300 C3 C4 #5 N1 1 20 10 0 106.281 -3.776 0.020 -0.057 0.300 N1 C4 #5 C5 10 20 20 4 87.395 -0.102 0.029 -0.002 0.300 C5 C4 #5 N1 20 20 10 4 87.395 -0.102 0.026 -0.002 0.300 N1 C4 #5 H3 10 20 5 0 110.659 -1.351 0.029 -0.030 0.300 H3 C4 #5 N1 5 20 10 0 110.659 -1.351 0.005 -0.002 0.100 C3 C4 #5 C5 1 20 20 0 121.533 8.220 0.020 0.075 0.179 C5 C4 #5 C3 20 20 1 0 121.533 8.220 0.026 0.002 0.004 C3 C4 #5 H3 1 20 5 0 112.606 -1.451 0.020 -0.021 0.290 H3 C4 #5 C3 5 20 1 0 112.606 -1.451 0.005 -0.002 0.098 C5 C4 #5 H3 20 20 5 0 114.548 0.608 0.026 0.003 0.079 H3 C4 #5 C5 5 20 20 0 114.548 0.608 0.005 0.001 0.101 C4 C5 #6 C6 20 20 3 4 85.553 -3.408 0.026 -0.099 0.437 C6 C5 #6 C4 3 20 20 4 85.553 -3.408 0.010 -0.050 0.607 C4 C5 #6 C7 20 20 1 0 115.635 2.322 0.026 0.001 0.004 C7 C5 #6 C4 1 20 20 0 115.635 2.322 0.013 0.014 0.179 C4 C5 #6 H4 20 20 5 0 113.318 -0.622 0.026 -0.003 0.079 H4 C5 #6 C4 5 20 20 0 113.318 -0.622 0.005 -0.001 0.101 C6 C5 #6 C7 3 20 1 0 114.991 0.051 0.010 0.000 0.300 C7 C5 #6 C6 1 20 3 0 114.991 0.051 0.013 0.001 0.300 C6 C5 #6 H4 3 20 5 0 111.915 -1.074 0.010 0.001 -0.049 H4 C5 #6 C6 5 20 3 0 111.915 -1.074 0.005 -0.002 0.171 C7 C5 #6 H4 1 20 5 0 112.762 -1.295 0.013 -0.012 0.290 H4 C5 #6 C7 5 20 1 0 112.762 -1.295 0.005 -0.002 0.098 N1 C6 #7 C5 10 3 20 4 92.181 -0.543 0.001 0.000 0.300 C5 C6 #7 N1 20 3 10 4 92.181 -0.543 0.010 -0.004 0.300 N1 C6 #7 O1 10 3 7 0 133.658 6.506 0.001 0.003 0.353 O1 C6 #7 N1 7 3 10 0 133.658 6.506 -0.012 -0.149 0.771 C5 C6 #7 O1 20 3 7 0 134.158 4.666 0.010 -0.020 -0.181 O1 C6 #7 C5 7 3 20 0 134.158 4.666 -0.012 -0.120 0.865 C5 C7 #8 C8 20 1 1 0 110.930 2.271 0.013 0.023 0.300 C8 C7 #8 C5 1 1 20 0 110.930 2.271 0.014 0.025 0.300 C5 C7 #8 O2 20 1 6 0 108.326 0.124 0.013 0.001 0.300 O2 C7 #8 C5 6 1 20 0 108.326 0.124 0.013 0.001 0.300 C5 C7 #8 H5 20 1 5 0 111.222 0.222 0.013 0.002 0.327 H5 C7 #8 C5 5 1 20 0 111.222 0.222 0.003 0.000 0.069 C8 C7 #8 O2 1 1 6 0 108.664 0.531 0.014 0.003 0.173 O2 C7 #8 C8 6 1 1 0 108.664 0.531 0.013 0.007 0.417 C8 C7 #8 H5 1 1 5 0 109.970 -0.579 0.014 -0.005 0.227 H5 C7 #8 C8 5 1 1 0 109.970 -0.579 0.003 0.000 0.070 O2 C7 #8 H5 6 1 5 0 107.620 -0.957 0.013 -0.013 0.436 H5 C7 #8 O2 5 1 6 0 107.620 -0.957 0.003 0.000 0.013 C7 C8 #9 H6 1 1 5 0 110.549 0.000 0.014 0.000 0.227 H6 C8 #9 C7 5 1 1 0 110.549 0.000 0.002 0.000 0.070 C7 C8 #9 H7 1 1 5 0 111.699 1.150 0.014 0.009 0.227 H7 C8 #9 C7 5 1 1 0 111.699 1.150 0.001 0.000 0.070 C7 C8 #9 H8 1 1 5 0 110.948 0.399 0.014 0.003 0.227 H8 C8 #9 C7 5 1 1 0 110.948 0.399 0.003 0.000 0.070 H6 C8 #9 H7 5 1 5 0 108.453 -0.383 0.002 0.000 0.115 H7 C8 #9 H6 5 1 5 0 108.453 -0.383 0.001 0.000 0.115 H6 C8 #9 H8 5 1 5 0 106.753 -2.083 0.002 -0.001 0.115 H8 C8 #9 H6 5 1 5 0 106.753 -2.083 0.003 -0.002 0.115 H7 C8 #9 H8 5 1 5 0 108.266 -0.570 0.001 0.000 0.115 H8 C8 #9 H7 5 1 5 0 108.266 -0.570 0.003 0.000 0.115 C1 C9 #10 O3 2 41 32 0 115.395 -0.066 0.044 -0.004 0.594 O3 C9 #10 C1 32 41 2 0 115.395 -0.066 0.002 0.000 0.969 C1 C9 #10 O4 2 41 32 0 114.441 -1.020 0.044 -0.067 0.594 O4 C9 #10 C1 32 41 2 0 114.441 -1.020 0.005 -0.013 0.969 O3 C9 #10 O4 32 41 32 0 130.011 -0.589 0.002 -0.002 0.652 O4 C9 #10 O3 32 41 32 0 130.011 -0.589 0.005 -0.005 0.652 C11 C10 #11 S1 1 1 15 0 111.041 3.644 0.024 0.031 0.139 S1 C10 #11 C11 15 1 1 0 111.041 3.644 0.025 0.049 0.217 C11 C10 #11 H9 1 1 5 0 109.636 -0.913 0.024 -0.013 0.227 H9 C10 #11 C11 5 1 1 0 109.636 -0.913 0.002 0.000 0.070 C11 C10 #11 H10 1 1 5 0 107.941 -2.608 0.024 -0.036 0.227 H10 C10 #11 C11 5 1 1 0 107.941 -2.608 -0.001 0.000 0.070 S1 C10 #11 H9 15 1 5 0 109.355 -0.254 0.025 -0.004 0.255 H9 C10 #11 S1 5 1 15 0 109.355 -0.254 0.002 0.000 0.018 S1 C10 #11 H10 15 1 5 0 109.609 0.000 0.025 0.000 0.255 H10 C10 #11 S1 5 1 15 0 109.609 0.000 -0.001 0.000 0.018 H9 C10 #11 H10 5 1 5 0 109.228 0.392 0.002 0.000 0.115 H10 C10 #11 H9 5 1 5 0 109.228 0.392 -0.001 0.000 0.115 C10 C11 #12 N2 1 1 40 0 111.513 2.835 0.024 0.051 0.300 N2 C11 #12 C10 40 1 1 0 111.513 2.835 0.014 0.029 0.300 C10 C11 #12 H11 1 1 5 0 110.222 -0.327 0.024 -0.004 0.227 H11 C11 #12 C10 5 1 1 0 110.222 -0.327 0.004 0.000 0.070 C10 C11 #12 H12 1 1 5 0 108.426 -2.123 0.024 -0.029 0.227 H12 C11 #12 C10 5 1 1 0 108.426 -2.123 0.003 -0.001 0.070 N2 C11 #12 H11 40 1 5 0 109.630 -0.240 0.014 -0.003 0.335 H11 C11 #12 N2 5 1 40 0 109.630 -0.240 0.004 0.000 0.023 N2 C11 #12 H12 40 1 5 0 109.426 -0.444 0.014 -0.005 0.335 H12 C11 #12 N2 5 1 40 0 109.426 -0.444 0.003 0.000 0.023 H11 C11 #12 H12 5 1 5 0 107.528 -1.308 0.004 -0.001 0.115 H12 C11 #12 H11 5 1 5 0 107.528 -1.308 0.003 -0.001 0.115 N2 C12 #13 N3 40 3 9 0 128.356 0.278 -0.011 -0.002 0.260 N3 C12 #13 N2 9 3 40 0 128.356 0.278 -0.007 -0.003 0.680 N2 C12 #13 H13 40 3 5 0 112.435 0.751 -0.011 -0.014 0.685 H13 C12 #13 N2 5 3 40 0 112.435 0.751 0.003 0.000 0.087 N3 C12 #13 H13 9 3 5 0 119.204 -0.287 -0.007 0.003 0.669 H13 C12 #13 N3 5 3 9 0 119.204 -0.287 0.003 0.000 0.037 C7 O2 #15 H14 1 6 21 0 107.124 0.621 0.013 0.005 0.256 H14 O2 #15 C7 21 6 1 0 107.124 0.621 0.001 0.000 0.143 C2 S1 #16 C10 2 15 1 0 102.295 4.442 0.003 0.011 0.300 C10 S1 #16 C2 1 15 2 0 102.295 4.442 0.025 0.083 0.300 C11 N2 #19 C12 1 40 3 0 124.080 5.761 0.014 0.059 0.300 C12 N2 #19 C11 3 40 1 0 124.080 5.761 -0.011 -0.048 0.300 C11 N2 #19 H15 1 40 28 0 111.513 -0.861 0.014 -0.007 0.238 H15 N2 #19 C11 28 40 1 0 111.513 -0.861 0.001 0.000 0.091 C12 N2 #19 H15 3 40 28 0 115.212 0.404 -0.011 -0.003 0.228 H15 N2 #19 C12 28 40 3 0 115.212 0.404 0.001 0.000 0.104 C12 N3 #20 H16 3 9 27 0 108.896 0.117 -0.007 -0.001 0.464 H16 N3 #20 C12 27 9 3 0 108.896 0.117 -0.004 0.000 0.222 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9426 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 C6 #7 2 10 20 3 55.401 -1.346 -0.020 C1 N1 C6 C4 #5 2 10 3 20 -65.773 -1.897 -0.020 C4 N1 C6 C1 #2 20 10 3 2 51.864 -1.179 -0.020 N1 C1 C2 C9 #10 10 2 2 41 -1.565 0.001 0.020 N1 C1 C9 C2 #3 10 2 41 2 1.703 0.001 0.020 C2 C1 C9 N1 #1 2 2 41 10 -1.783 0.001 0.020 C1 C2 C3 S1 #16 2 2 1 15 -2.850 0.004 0.020 C1 C2 S1 C3 #4 2 2 15 1 3.480 0.005 0.020 C3 C2 S1 C1 #2 1 2 15 2 -3.056 0.004 0.020 N1 C6 C5 O1 #14 10 3 20 7 -0.423 0.001 0.129 N1 C6 O1 C5 #6 10 3 7 20 0.584 0.001 0.129 C5 C6 O1 N1 #1 20 3 7 10 -0.589 0.001 0.129 C1 C9 O3 O4 #18 2 41 32 32 3.668 0.047 0.161 C1 C9 O4 O3 #17 2 41 32 32 -3.640 0.047 0.161 O3 C9 O4 C1 #2 32 41 32 2 4.327 0.066 0.161 N2 C12 N3 H13 #33 40 3 9 5 -0.781 0.001 0.067 N2 C12 H13 N3 #20 40 3 5 9 0.662 0.001 0.067 N3 C12 H13 N2 #19 9 3 5 40 -0.701 0.001 0.067 C11 N2 C12 H15 #35 1 40 3 28 32.222 -0.114 -0.005 C11 N2 H15 C12 #13 1 40 28 3 -28.339 -0.088 -0.005 C12 N2 H15 C11 #12 3 40 28 1 29.217 -0.094 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = -4.5354 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #3 C3 10 2 2 1 5 3.696 0.050 0.000 12.000 0.000 N1 C1 #2 C2 #3 S1 10 2 2 15 0 179.976 0.000 0.000 12.000 0.000 N1 C1 #2 C9 #10 O3 10 2 41 32 0 -107.298 1.094 0.000 1.200 0.000 N1 C1 #2 C9 #10 O4 10 2 41 32 0 76.731 1.137 0.000 1.200 0.000 N1 C4 #5 C3 #4 C2 10 20 1 2 5 0.289 0.350 0.000 0.000 0.350 N1 C4 #5 C3 #4 H1 10 20 1 5 0 -119.955 0.350 0.000 0.000 0.350 N1 C4 #5 C3 #4 H2 10 20 1 5 0 118.493 0.349 0.000 0.000 0.350 N1 C4 #5 C5 #6 C6 10 20 20 3 4 -3.482 0.000 0.000 0.000 0.000 N1 C4 #5 C5 #6 C7 10 20 20 1 0 -119.121 0.200 0.000 0.000 0.200 N1 C4 #5 C5 #6 H4 10 20 20 5 0 108.489 0.182 0.000 0.000 0.200 N1 C6 #7 C5 #6 C4 10 3 20 20 4 3.775 -0.297 0.000 0.000 -0.300 N1 C6 #7 C5 #6 C7 10 3 20 1 0 120.041 -0.300 0.000 0.000 -0.300 N1 C6 #7 C5 #6 H4 10 3 20 5 0 -109.595 -0.278 0.000 0.000 -0.300 C1 N1 #1 C4 #5 C3 2 10 20 1 5 1.737 0.000 0.000 0.000 0.000 C1 N1 #1 C4 #5 C5 2 10 20 20 0 -120.412 0.000 0.000 0.000 0.000 C1 N1 #1 C4 #5 H3 2 10 20 5 0 124.291 0.000 0.000 0.000 0.000 C1 N1 #1 C6 #7 C5 2 10 3 20 0 109.861 5.307 0.000 6.000 0.000 C1 N1 #1 C6 #7 O1 2 10 3 7 0 -70.723 5.346 0.000 6.000 0.000 C1 C2 #3 C3 #4 C4 2 2 1 20 5 -2.340 -0.648 0.000 0.000 -0.650 C1 C2 #3 C3 #4 H1 2 2 1 5 0 117.597 -0.720 0.501 -0.410 -0.535 C1 C2 #3 C3 #4 H2 2 2 1 5 0 -120.508 -0.716 0.501 -0.410 -0.535 C1 C2 #3 S1 #16 C10 2 2 15 1 0 44.156 0.691 0.000 1.423 0.000 C2 C1 #2 N1 #1 C4 2 2 10 20 0 -3.409 0.021 0.000 6.000 0.000 C2 C1 #2 N1 #1 C6 2 2 10 3 0 -110.178 5.286 0.000 6.000 0.000 C2 C1 #2 C9 #10 O3 2 2 41 32 0 70.603 1.099 0.000 1.235 0.000 C2 C1 #2 C9 #10 O4 2 2 41 32 0 -105.368 1.148 0.000 1.235 0.000 C2 C3 #4 C4 #5 C5 2 1 20 20 0 97.392 0.241 0.000 0.000 0.350 C2 C3 #4 C4 #5 H3 2 1 20 5 0 -121.026 0.350 0.000 0.000 0.350 C2 S1 #16 C10 #11 C11 2 15 1 1 0 163.745 0.068 0.000 0.000 0.400 C2 S1 #16 C10 #11 H9 2 15 1 5 0 42.631 0.077 0.000 0.000 0.400 C2 S1 #16 C10 #11 H10 2 15 1 5 0 -77.085 0.075 0.000 0.000 0.400 C3 C2 #3 C1 #2 C9 1 2 2 41 0 -174.375 0.115 0.000 12.000 0.000 C3 C2 #3 S1 #16 C10 1 2 15 1 0 -139.833 0.592 0.000 1.423 0.000 C3 C4 #5 N1 #1 C6 1 20 10 3 0 126.064 0.000 0.000 0.000 0.000 C3 C4 #5 C5 #6 C6 1 20 20 3 0 -111.020 0.189 0.000 0.000 0.200 C3 C4 #5 C5 #6 C7 1 20 20 1 0 133.341 0.177 0.000 0.000 0.200 C3 C4 #5 C5 #6 H4 1 20 20 5 0 0.951 0.414 0.067 0.081 0.347 C4 N1 #1 C1 #2 C9 20 10 2 41 0 174.749 0.050 0.000 6.000 0.000 C4 N1 #1 C6 #7 C5 20 10 3 20 4 -3.947 0.028 0.000 6.000 0.000 C4 N1 #1 C6 #7 O1 20 10 3 7 0 175.468 0.037 0.000 6.000 0.000 C4 C3 #4 C2 #3 S1 20 1 2 15 0 -179.073 0.000 0.000 0.000 0.000 C4 C5 #6 C6 #7 O1 20 20 3 7 0 -175.635 0.000 0.000 0.000 0.000 C4 C5 #6 C7 #8 C8 20 20 1 1 0 174.505 0.007 0.000 0.000 0.350 C4 C5 #6 C7 #8 O2 20 20 1 6 0 -66.311 0.009 0.000 0.000 0.350 C4 C5 #6 C7 #8 H5 20 20 1 5 0 51.769 0.017 0.000 0.000 0.361 C5 C4 #5 N1 #1 C6 20 20 10 3 4 3.916 0.000 0.000 0.000 0.000 C5 C4 #5 C3 #4 H1 20 20 1 5 0 -22.852 0.246 0.000 0.000 0.361 C5 C4 #5 C3 #4 H2 20 20 1 5 0 -144.403 0.233 0.000 0.000 0.361 C5 C7 #8 C8 #9 H6 20 1 1 5 0 177.456 0.001 0.000 0.000 0.300 C5 C7 #8 C8 #9 H7 20 1 1 5 0 -61.682 0.001 0.000 0.000 0.300 C5 C7 #8 C8 #9 H8 20 1 1 5 0 59.219 0.000 0.000 0.000 0.300 C5 C7 #8 O2 #15 H14 20 1 6 21 0 -178.797 0.000 0.000 0.000 0.200 C6 N1 #1 C1 #2 C9 3 10 2 41 0 67.979 5.157 0.000 6.000 0.000 C6 N1 #1 C4 #5 H3 3 10 20 5 0 -111.382 0.000 0.000 0.000 0.000 C6 C5 #6 C4 #5 H3 3 20 20 5 0 108.079 0.075 0.000 0.000 0.083 C6 C5 #6 C7 #8 C8 3 20 1 1 0 77.105 0.066 0.000 0.000 0.350 C6 C5 #6 C7 #8 O2 3 20 1 6 0 -163.711 0.060 0.000 0.000 0.350 C6 C5 #6 C7 #8 H5 3 20 1 5 0 -45.631 0.047 0.000 0.000 0.350 C7 C5 #6 C4 #5 H3 1 20 20 5 0 -7.560 0.402 0.067 0.081 0.347 C7 C5 #6 C6 #7 O1 1 20 3 7 0 -59.370 0.296 0.000 0.400 0.400 C8 C7 #8 C5 #6 H4 1 1 20 5 0 -52.847 0.012 0.000 0.000 0.350 C8 C7 #8 O2 #15 H14 1 1 6 21 0 -58.195 0.196 0.000 0.270 0.237 C9 C1 #2 C2 #3 S1 41 2 2 15 0 1.905 0.013 0.000 12.000 0.000 C10 C11 #12 N2 #19 C12 1 1 40 3 0 -179.782 0.000 0.000 0.000 0.250 C10 C11 #12 N2 #19 H15 1 1 40 28 0 35.186 0.091 0.000 0.000 0.250 C11 N2 #19 C12 #13 N3 1 40 3 9 0 21.361 0.517 0.000 3.900 0.000 C11 N2 #19 C12 #13 H13 1 40 3 5 0 -159.484 0.479 0.000 3.900 0.000 C12 N2 #19 C11 #12 H11 3 40 1 5 0 57.870 0.001 0.000 0.000 0.250 C12 N2 #19 C11 #12 H12 3 40 1 5 0 -59.830 0.000 0.000 0.000 0.250 O1 C6 #7 C5 #6 H4 7 3 20 5 0 70.995 -0.011 0.000 0.000 -0.131 O2 C7 #8 C5 #6 H4 6 1 20 5 0 66.337 0.010 0.000 0.000 0.350 O2 C7 #8 C8 #9 H6 6 1 1 5 0 58.476 0.281 -0.654 1.072 0.279 O2 C7 #8 C8 #9 H7 6 1 1 5 0 179.338 0.000 -0.654 1.072 0.279 O2 C7 #8 C8 #9 H8 6 1 1 5 0 -59.762 0.308 -0.654 1.072 0.279 S1 C2 #3 C3 #4 H1 15 2 1 5 0 -59.136 0.000 0.000 0.000 0.000 S1 C2 #3 C3 #4 H2 15 2 1 5 0 62.758 0.000 0.000 0.000 0.000 S1 C10 #11 C11 #12 N2 15 1 1 40 0 -60.081 0.000 0.000 0.000 0.300 S1 C10 #11 C11 #12 H11 15 1 1 5 0 61.926 0.339 1.142 -0.644 0.367 S1 C10 #11 C11 #12 H12 15 1 1 5 0 179.379 0.000 1.142 -0.644 0.367 N2 C11 #12 C10 #11 H9 40 1 1 5 0 60.868 0.000 0.000 0.000 0.300 N2 C11 #12 C10 #11 H10 40 1 1 5 0 179.753 0.000 0.000 0.000 0.300 N2 C12 #13 N3 #20 H16 40 3 9 27 0 0.742 0.003 0.000 16.000 0.000 N3 C12 #13 N2 #19 H15 9 3 40 28 0 165.251 0.249 1.496 4.369 -0.417 H1 C3 #4 C4 #5 H3 5 1 20 5 0 118.730 0.344 0.000 0.000 0.344 H2 C3 #4 C4 #5 H3 5 1 20 5 0 -2.822 0.342 0.000 0.000 0.344 H3 C4 #5 C5 #6 H4 5 20 20 5 0 -139.950 0.318 0.000 0.000 0.424 H4 C5 #6 C7 #8 H5 5 20 1 5 0 -175.583 0.005 0.000 0.000 0.344 H5 C7 #8 C8 #9 H6 5 1 1 5 0 -59.086 -0.805 0.284 -1.386 0.314 H5 C7 #8 C8 #9 H7 5 1 1 5 0 61.776 -0.866 0.284 -1.386 0.314 H5 C7 #8 C8 #9 H8 5 1 1 5 0 -177.323 -0.001 0.284 -1.386 0.314 H5 C7 #8 O2 #15 H14 5 1 6 21 0 60.852 0.233 0.596 -0.276 0.346 H9 C10 #11 C11 #12 H11 5 1 1 5 0 -177.125 -0.002 0.284 -1.386 0.314 H9 C10 #11 C11 #12 H12 5 1 1 5 0 -59.673 -0.819 0.284 -1.386 0.314 H10 C10 #11 C11 #12 H11 5 1 1 5 0 -58.240 -0.785 0.284 -1.386 0.314 H10 C10 #11 C11 #12 H12 5 1 1 5 0 59.213 -0.808 0.284 -1.386 0.314 H11 C11 #12 N2 #19 H15 5 1 40 28 0 -87.162 -0.010 0.000 -0.097 0.203 H12 C11 #12 N2 #19 H15 5 1 40 28 0 155.138 0.057 0.000 -0.097 0.203 H13 C12 #13 N2 #19 H15 5 3 40 28 0 -15.594 -0.375 -1.477 4.362 0.902 H13 C12 #13 N3 #20 H16 5 3 9 27 0 -178.364 0.013 0.000 16.000 0.000 TOTAL TORSION STRAIN ENERGY = 28.0132 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -4.232 13.799 47.700 -33.901 -22.544 4.513 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #6 C1 #2 3.103 0.845 1.623 -0.778 -0.590 4.075 0.067 C5 #6 C2 #3 3.393 0.179 0.617 -0.438 -0.143 4.075 0.067 C6 #7 C2 #3 3.273 0.403 0.976 -0.573 -1.609 4.095 0.067 C6 #7 C3 #4 3.232 0.280 0.788 -0.508 6.050 3.961 0.068 C7 #8 N1 #1 3.261 0.186 0.643 -0.458 -8.299 3.914 0.070 C7 #8 C1 #2 4.477 -0.052 0.020 -0.072 -2.896 4.075 0.067 C7 #8 C3 #4 3.877 -0.067 0.083 -0.150 2.454 3.938 0.068 C8 #9 N1 #1 4.308 -0.054 0.020 -0.074 0.000 3.914 0.070 C8 #9 C4 #5 3.926 -0.068 0.071 -0.138 0.000 3.938 0.068 C8 #9 C6 #7 3.230 0.283 0.793 -0.510 0.000 3.961 0.068 C9 #10 C3 #4 3.845 -0.066 0.099 -0.165 9.278 3.961 0.068 C9 #10 C4 #5 3.811 -0.064 0.110 -0.174 15.238 3.961 0.068 C9 #10 C5 #6 4.337 -0.054 0.021 -0.075 4.212 3.961 0.068 C9 #10 C6 #7 3.227 0.322 0.854 -0.532 46.038 3.984 0.068 C10 #11 N1 #1 4.530 -0.043 0.010 -0.053 -6.570 3.914 0.070 C10 #11 C1 #2 3.236 0.449 1.043 -0.594 -2.458 4.075 0.067 C10 #11 C3 #4 4.074 -0.065 0.044 -0.109 1.920 3.938 0.068 C10 #11 C9 #10 3.153 0.438 1.034 -0.595 25.035 3.961 0.068 C11 #12 C2 #3 4.129 -0.066 0.056 -0.122 -0.818 4.075 0.067 C12 #13 C10 #11 3.775 -0.061 0.124 -0.185 6.589 3.961 0.068 O1 #14 C1 #2 3.164 0.303 0.789 -0.486 6.228 3.916 0.061 O1 #14 C2 #3 4.221 -0.051 0.023 -0.074 1.649 3.916 0.061 O1 #14 C4 #5 3.309 0.012 0.311 -0.299 -9.510 3.747 0.067 O1 #14 C7 #8 3.251 0.047 0.383 -0.335 -12.041 3.747 0.067 O1 #14 C8 #9 3.411 -0.030 0.215 -0.245 0.000 3.747 0.067 O1 #14 C9 #10 3.477 -0.040 0.185 -0.225 -56.357 3.776 0.066 O2 #15 N1 #1 4.161 -0.053 0.018 -0.071 21.128 3.742 0.071 O2 #15 C3 #4 3.980 -0.062 0.034 -0.095 -7.743 3.771 0.068 O2 #15 C4 #5 3.039 0.353 0.904 -0.551 -12.334 3.771 0.068 O2 #15 C6 #7 3.779 -0.067 0.072 -0.139 -25.521 3.799 0.067 S1 #16 N1 #1 3.960 -0.116 0.244 -0.360 8.099 4.162 0.130 S1 #16 C4 #5 4.016 -0.120 0.213 -0.333 -4.562 4.180 0.128 S1 #16 C5 #6 4.983 -0.068 0.013 -0.081 -1.157 4.180 0.128 S1 #16 C6 #7 4.894 -0.077 0.017 -0.094 -12.828 4.198 0.129 S1 #16 C9 #10 3.356 0.779 1.885 -1.107 -25.414 4.198 0.129 S1 #16 C12 #13 4.388 -0.121 0.073 -0.194 -10.897 4.198 0.129 O3 #17 N1 #1 3.389 -0.018 0.270 -0.287 25.681 3.767 0.072 O3 #17 C2 #3 3.151 0.410 0.972 -0.562 2.605 3.955 0.064 O3 #17 C6 #7 3.669 -0.064 0.115 -0.178 -46.363 3.823 0.068 O3 #17 C10 #11 3.596 -0.060 0.136 -0.196 -18.855 3.795 0.069 O3 #17 O1 #14 3.695 -0.072 0.047 -0.119 45.491 3.559 0.076 O3 #17 S1 #16 3.596 0.024 0.566 -0.542 27.134 4.075 0.120 O4 #18 N1 #1 3.159 0.162 0.615 -0.453 27.517 3.767 0.072 O4 #18 C2 #3 3.369 0.094 0.460 -0.365 2.439 3.955 0.064 O4 #18 C6 #7 3.974 -0.065 0.041 -0.106 -42.854 3.823 0.068 O4 #18 C10 #11 3.308 0.039 0.377 -0.338 -20.472 3.795 0.069 O4 #18 S1 #16 4.057 -0.120 0.127 -0.247 24.089 4.075 0.120 N2 #19 C2 #3 4.492 -0.051 0.018 -0.069 2.228 4.055 0.068 N2 #19 S1 #16 3.142 1.862 3.470 -1.608 21.157 4.162 0.130 N3 #20 C11 #12 3.008 0.646 1.353 -0.706 -25.551 3.867 0.069 H1 #21 N1 #1 3.164 0.001 0.130 -0.129 0.000 3.563 0.030 H1 #21 C1 #2 3.080 0.112 0.302 -0.190 0.000 3.793 0.025 H1 #21 C5 #6 2.794 0.270 0.559 -0.290 0.000 3.599 0.028 H1 #21 C6 #7 3.639 -0.027 0.027 -0.054 0.000 3.633 0.027 H1 #21 S1 #16 3.051 0.426 0.884 -0.458 0.000 3.929 0.044 H2 #22 N1 #1 3.145 0.006 0.139 -0.134 0.000 3.563 0.030 H2 #22 C1 #2 3.085 0.108 0.296 -0.188 0.000 3.793 0.025 H2 #22 C5 #6 3.524 -0.028 0.037 -0.064 0.000 3.599 0.028 H2 #22 S1 #16 3.059 0.411 0.862 -0.451 0.000 3.929 0.044 H3 #23 C1 #2 3.103 0.097 0.278 -0.181 0.000 3.793 0.025 H3 #23 C2 #3 3.145 0.072 0.238 -0.166 0.000 3.793 0.025 H3 #23 C6 #7 2.806 0.284 0.577 -0.293 0.000 3.633 0.027 H3 #23 C7 #8 2.695 0.446 0.812 -0.365 0.000 3.599 0.028 H3 #23 O2 #15 2.922 0.011 0.175 -0.164 0.000 3.325 0.035 H3 #23 H1 #21 2.929 -0.021 0.026 -0.047 0.000 2.970 0.022 H3 #23 H2 #22 2.333 0.173 0.379 -0.206 0.000 2.970 0.022 H4 #24 N1 #1 2.802 0.234 0.516 -0.282 0.000 3.563 0.030 H4 #24 C1 #2 3.427 -0.008 0.087 -0.095 0.000 3.793 0.025 H4 #24 C2 #3 3.480 -0.014 0.072 -0.086 0.000 3.793 0.025 H4 #24 C3 #4 2.799 0.262 0.548 -0.286 0.000 3.599 0.028 H4 #24 C8 #9 2.736 0.364 0.695 -0.331 0.000 3.599 0.028 H4 #24 O1 #14 3.002 -0.019 0.110 -0.129 0.000 3.280 0.036 H4 #24 O2 #15 2.736 0.123 0.373 -0.250 0.000 3.325 0.035 H4 #24 H1 #21 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H4 #24 H3 #23 3.087 -0.020 0.013 -0.034 0.000 2.970 0.022 H5 #25 N1 #1 3.269 -0.017 0.088 -0.104 0.000 3.563 0.030 H5 #25 C4 #5 2.814 0.242 0.519 -0.277 0.000 3.599 0.028 H5 #25 C6 #7 2.752 0.375 0.707 -0.332 0.000 3.633 0.027 H5 #25 O1 #14 3.346 -0.035 0.028 -0.064 0.000 3.280 0.036 H5 #25 H3 #23 2.570 0.017 0.128 -0.111 0.000 2.970 0.022 H5 #25 H4 #24 3.099 -0.020 0.012 -0.033 0.000 2.970 0.022 H6 #26 C5 #6 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H6 #26 O2 #15 2.651 0.222 0.529 -0.307 0.000 3.325 0.035 H6 #26 H5 #25 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H7 #27 C5 #6 2.787 0.279 0.574 -0.294 0.000 3.599 0.028 H7 #27 C6 #7 2.960 0.117 0.325 -0.208 0.000 3.633 0.027 H7 #27 O1 #14 2.756 0.078 0.302 -0.224 0.000 3.280 0.036 H7 #27 O2 #15 3.363 -0.035 0.030 -0.065 0.000 3.325 0.035 H7 #27 H4 #24 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H7 #27 H5 #25 2.530 0.032 0.154 -0.123 0.000 2.970 0.022 H8 #28 C5 #6 2.758 0.327 0.642 -0.315 0.000 3.599 0.028 H8 #28 C6 #7 3.656 -0.027 0.025 -0.053 0.000 3.633 0.027 H8 #28 O2 #15 2.667 0.200 0.495 -0.295 0.000 3.325 0.035 H8 #28 H4 #24 2.536 0.029 0.150 -0.121 0.000 2.970 0.022 H8 #28 H5 #25 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H9 #29 C1 #2 3.130 0.081 0.252 -0.171 0.000 3.793 0.025 H9 #29 C2 #3 2.810 0.449 0.791 -0.342 0.000 3.793 0.025 H9 #29 C9 #10 3.194 0.008 0.135 -0.127 0.000 3.633 0.027 H9 #29 O4 #18 3.042 -0.011 0.123 -0.134 0.000 3.368 0.034 H9 #29 N2 #19 2.734 0.339 0.669 -0.331 0.000 3.563 0.030 H10 #30 C1 #2 3.195 0.050 0.200 -0.150 0.000 3.793 0.025 H10 #30 C2 #3 3.113 0.091 0.268 -0.177 0.000 3.793 0.025 H10 #30 C9 #10 2.604 0.745 1.217 -0.472 0.000 3.633 0.027 H10 #30 O3 #17 2.853 0.059 0.262 -0.203 0.000 3.368 0.034 H10 #30 O4 #18 2.738 0.153 0.417 -0.264 0.000 3.368 0.034 H10 #30 N2 #19 3.395 -0.027 0.055 -0.082 0.000 3.563 0.030 H11 #31 C12 #13 2.793 0.304 0.605 -0.301 0.000 3.633 0.027 H11 #31 S1 #16 2.986 0.580 1.107 -0.527 0.000 3.929 0.044 H11 #31 N3 #20 3.122 -0.004 0.124 -0.129 0.000 3.489 0.031 H11 #31 H9 #29 3.072 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #31 H10 #30 2.463 0.064 0.209 -0.146 0.000 2.970 0.022 H12 #32 C12 #13 2.802 0.291 0.586 -0.295 0.000 3.633 0.027 H12 #32 S1 #16 3.739 -0.040 0.083 -0.123 0.000 3.929 0.044 H12 #32 N3 #20 2.928 0.069 0.264 -0.195 0.000 3.489 0.031 H12 #32 H9 #29 2.472 0.059 0.201 -0.142 0.000 2.970 0.022 H12 #32 H10 #30 2.441 0.077 0.231 -0.154 0.000 2.970 0.022 H13 #33 C11 #12 3.400 -0.024 0.057 -0.081 1.599 3.599 0.028 H14 #34 C5 #6 3.230 -0.033 0.040 -0.073 1.610 3.276 0.033 H14 #34 C8 #9 2.528 0.347 0.702 -0.355 0.000 3.276 0.033 H14 #34 H5 #25 2.282 0.084 0.241 -0.157 0.000 2.792 0.021 H14 #34 H6 #26 2.352 0.043 0.171 -0.129 0.000 2.792 0.021 H14 #34 H8 #28 2.900 -0.020 0.013 -0.033 0.000 2.792 0.021 H15 #35 C10 #11 2.541 0.321 0.664 -0.343 8.842 3.276 0.033 H15 #35 S1 #16 2.598 -0.022 0.074 -0.096 -16.605 2.793 0.030 H15 #35 H9 #29 2.782 -0.021 0.022 -0.043 0.000 2.792 0.021 H15 #35 H11 #31 2.592 -0.015 0.054 -0.069 0.000 2.792 0.021 H15 #35 H12 #32 2.929 -0.019 0.011 -0.031 0.000 2.792 0.021 H15 #35 H13 #33 2.232 0.127 0.308 -0.181 2.619 2.792 0.021 H16 #36 C11 #12 2.571 0.269 0.587 -0.318 18.703 3.276 0.033 H16 #36 N2 #19 2.460 -0.015 0.035 -0.050 -32.514 2.602 0.017 H16 #36 H11 #31 2.679 -0.020 0.036 -0.055 0.000 2.792 0.021 H16 #36 H12 #32 2.205 0.156 0.351 -0.195 0.000 2.792 0.021 H16 #36 H13 #33 2.891 -0.020 0.013 -0.034 2.032 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(2-(IMINIOMETHYLAMINO)ETHYLTHIO)BENZOATE 981051419 New Structure Name/Conformational Index: SAHSUP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 CO2M O1 #8 O2CM O2 #9 O2CM S1 #10 S C8 #11 CR C9 #12 CR C10 #13 CNN+ N1 #14 NCN+ N2 #15 NCN+ H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HNN+ H11 #26 HNN+ H12 #27 HNN+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 41 O1 #8 32 O2 #9 32 S1 #10 15 C8 #11 1 C9 #12 1 C10 #13 57 N1 #14 55 N2 #15 55 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 36 H11 #26 36 H12 #27 36 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 O1 #8 -0.500 O2 #9 -0.500 S1 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 N1 #14 0.500 N2 #15 0.500 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.179 C2 #2 0.102 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.979 O1 #8 -0.900 O2 #9 -0.900 S1 #10 -0.332 C8 #11 0.230 C9 #12 0.489 C10 #13 0.559 N1 #14 -0.794 N2 #15 -0.754 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.150 H10 #25 0.450 H11 #26 0.450 H12 #27 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -49.72908 Bond Stretching 3.61527 Angle Bending 8.11261 Out-of-Plane Bending 1.37334 Stretch-Bend -0.31561 Bond Torsion Rotatable Bonds 5.74945 Ring Bonds 0.04448 Total Torsion 5.79393 Nonbonded vdW Repulsion 64.47527 vdW Attraction -34.90285 Net vdW 29.57242 Electrostatic -97.88104 RMS gradient = 3.38E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.412 1.374 0.038 0.529 5.573 C1 #1 C6 #6 37 37 0 1.412 1.374 0.038 0.529 5.573 C1 #1 C7 #7 37 41 0 1.505 1.468 0.037 0.411 4.537 C2 #2 C3 #3 37 37 0 1.408 1.374 0.034 0.424 5.573 C2 #2 S1 #10 37 15 0 1.796 1.765 0.031 0.229 3.565 C3 #3 C4 #4 37 37 0 1.395 1.374 0.021 0.177 5.573 C3 #3 H1 #16 37 5 0 1.088 1.084 0.004 0.006 5.306 C4 #4 C5 #5 37 37 0 1.388 1.374 0.014 0.080 5.573 C4 #4 H2 #17 37 5 0 1.086 1.084 0.002 0.002 5.306 C5 #5 C6 #6 37 37 0 1.394 1.374 0.020 0.161 5.573 C5 #5 H3 #18 37 5 0 1.086 1.084 0.002 0.002 5.306 C6 #6 H4 #19 37 5 0 1.091 1.084 0.007 0.016 5.306 C7 #7 O1 #8 41 32 0 1.276 1.261 0.015 0.159 9.756 C7 #7 O2 #9 41 32 0 1.274 1.261 0.013 0.118 9.756 S1 #10 C8 #11 15 1 0 1.829 1.805 0.024 0.114 2.893 C8 #11 C9 #12 1 1 0 1.529 1.508 0.021 0.129 4.258 C8 #11 H5 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #11 H6 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #12 N1 #14 1 55 0 1.462 1.454 0.008 0.020 4.646 C9 #12 H7 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #12 H8 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #13 N1 #14 57 55 0 1.315 1.319 -0.004 0.009 7.227 C10 #13 N2 #15 57 55 0 1.314 1.319 -0.005 0.016 7.227 C10 #13 H9 #24 57 5 0 1.085 1.076 0.009 0.032 5.633 N1 #14 H10 #25 55 36 0 1.044 1.014 0.030 0.412 6.744 N2 #15 H11 #26 55 36 0 1.012 1.014 -0.002 0.002 6.744 N2 #15 H12 #27 55 36 0 1.006 1.014 -0.008 0.030 6.744 TOTAL BOND STRAIN ENERGY = 3.6153 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.387 119.977 -1.590 0.038 0.669 C2 C1 #1 C7 37 37 41 0 124.183 119.572 4.611 0.402 0.892 C6 C1 #1 C7 37 37 41 0 117.387 119.572 -2.185 0.095 0.892 C1 C2 #2 C3 37 37 37 0 119.270 119.977 -0.707 0.007 0.669 C1 C2 #2 S1 37 37 15 0 125.431 121.037 4.394 0.310 0.755 C3 C2 #2 S1 37 37 15 0 115.287 121.037 -5.750 0.569 0.755 C2 C3 #3 C4 37 37 37 0 121.255 119.977 1.278 0.024 0.669 C2 C3 #3 H1 37 37 5 0 120.318 120.571 -0.253 0.001 0.563 C4 C3 #3 H1 37 37 5 0 118.424 120.571 -2.147 0.058 0.563 C3 C4 #4 C5 37 37 37 0 119.761 119.977 -0.216 0.001 0.669 C3 C4 #4 H2 37 37 5 0 120.104 120.571 -0.467 0.003 0.563 C5 C4 #4 H2 37 37 5 0 120.133 120.571 -0.438 0.002 0.563 C4 C5 #5 C6 37 37 37 0 119.673 119.977 -0.304 0.001 0.669 C4 C5 #5 H3 37 37 5 0 120.447 120.571 -0.124 0.000 0.563 C6 C5 #5 H3 37 37 5 0 119.878 120.571 -0.693 0.006 0.563 C1 C6 #6 C5 37 37 37 0 121.637 119.977 1.660 0.040 0.669 C1 C6 #6 H4 37 37 5 0 119.048 120.571 -1.523 0.029 0.563 C5 C6 #6 H4 37 37 5 0 119.315 120.571 -1.256 0.020 0.563 C1 C7 #7 O1 37 41 32 0 119.261 118.871 0.390 0.004 1.136 C1 C7 #7 O2 37 41 32 0 117.260 118.871 -1.611 0.065 1.136 O1 C7 #7 O2 32 41 32 0 122.971 130.600 -7.629 1.587 1.181 C2 S1 #10 C8 37 15 1 0 101.495 97.111 4.384 0.588 1.439 S1 C8 #11 C9 15 1 1 0 116.439 107.397 9.042 1.248 0.743 S1 C8 #11 H5 15 1 5 0 109.210 109.609 -0.399 0.002 0.576 S1 C8 #11 H6 15 1 5 0 105.612 109.609 -3.997 0.207 0.576 C9 C8 #11 H5 1 1 5 0 109.915 110.549 -0.634 0.006 0.636 C9 C8 #11 H6 1 1 5 0 108.334 110.549 -2.215 0.069 0.636 H5 C8 #11 H6 5 1 5 0 106.842 108.836 -1.994 0.046 0.516 C8 C9 #12 N1 1 1 55 0 111.858 107.604 4.254 0.443 1.150 C8 C9 #12 H7 1 1 5 0 110.296 110.549 -0.253 0.001 0.636 C8 C9 #12 H8 1 1 5 0 109.634 110.549 -0.915 0.012 0.636 N1 C9 #12 H7 55 1 5 0 108.481 108.507 -0.025 0.000 0.861 N1 C9 #12 H8 55 1 5 0 108.903 108.507 0.396 0.003 0.861 H7 C9 #12 H8 5 1 5 0 107.557 108.836 -1.279 0.019 0.516 N1 C10 #13 N2 55 57 55 0 126.761 126.476 0.285 0.002 0.855 N1 C10 #13 H9 55 57 5 0 116.155 116.747 -0.592 0.005 0.674 N2 C10 #13 H9 55 57 5 0 117.014 116.747 0.267 0.001 0.674 C9 N1 #14 C10 1 55 57 0 126.394 120.606 5.788 0.529 0.751 C9 N1 #14 H10 1 55 36 0 118.016 126.448 -8.432 0.507 0.307 C10 N1 #14 H10 57 55 36 0 111.071 119.499 -8.428 1.093 0.663 C10 N2 #15 H11 57 55 36 0 118.446 119.499 -1.053 0.016 0.663 C10 N2 #15 H12 57 55 36 0 121.191 119.499 1.692 0.041 0.663 H11 N2 #15 H12 36 55 36 0 119.117 117.729 1.388 0.015 0.355 TOTAL ANGLE STRAIN ENERGY = 8.1126 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.387 -1.590 0.038 0.062 -0.411 C6 C1 #1 C2 37 37 37 0 118.387 -1.590 0.038 0.062 -0.411 C2 C1 #1 C7 37 37 41 0 124.183 4.611 0.038 0.131 0.300 C7 C1 #1 C2 41 37 37 0 124.183 4.611 0.037 0.128 0.300 C6 C1 #1 C7 37 37 41 0 117.387 -2.185 0.038 -0.062 0.300 C7 C1 #1 C6 41 37 37 0 117.387 -2.185 0.037 -0.061 0.300 C1 C2 #2 C3 37 37 37 0 119.270 -0.707 0.038 0.028 -0.411 C3 C2 #2 C1 37 37 37 0 119.270 -0.707 0.034 0.025 -0.411 C1 C2 #2 S1 37 37 15 0 125.431 4.394 0.038 0.108 0.259 S1 C2 #2 C1 15 37 37 0 125.431 4.394 0.031 0.221 0.650 C3 C2 #2 S1 37 37 15 0 115.287 -5.750 0.034 -0.126 0.259 S1 C2 #2 C3 15 37 37 0 115.287 -5.750 0.031 -0.289 0.650 C2 C3 #3 C4 37 37 37 0 121.255 1.278 0.034 -0.044 -0.411 C4 C3 #3 C2 37 37 37 0 121.255 1.278 0.021 -0.028 -0.411 C2 C3 #3 H1 37 37 5 0 120.318 -0.253 0.034 -0.005 0.250 H1 C3 #3 C2 5 37 37 0 120.318 -0.253 0.004 -0.001 0.279 C4 C3 #3 H1 37 37 5 0 118.424 -2.147 0.021 -0.029 0.250 H1 C3 #3 C4 5 37 37 0 118.424 -2.147 0.004 -0.006 0.279 C3 C4 #4 C5 37 37 37 0 119.761 -0.216 0.021 0.005 -0.411 C5 C4 #4 C3 37 37 37 0 119.761 -0.216 0.014 0.003 -0.411 C3 C4 #4 H2 37 37 5 0 120.104 -0.467 0.021 -0.006 0.250 H2 C4 #4 C3 5 37 37 0 120.104 -0.467 0.002 -0.001 0.279 C5 C4 #4 H2 37 37 5 0 120.133 -0.438 0.014 -0.004 0.250 H2 C4 #4 C5 5 37 37 0 120.133 -0.438 0.002 -0.001 0.279 C4 C5 #5 C6 37 37 37 0 119.673 -0.304 0.014 0.004 -0.411 C6 C5 #5 C4 37 37 37 0 119.673 -0.304 0.020 0.006 -0.411 C4 C5 #5 H3 37 37 5 0 120.447 -0.124 0.014 -0.001 0.250 H3 C5 #5 C4 5 37 37 0 120.447 -0.124 0.002 0.000 0.279 C6 C5 #5 H3 37 37 5 0 119.878 -0.693 0.020 -0.009 0.250 H3 C5 #5 C6 5 37 37 0 119.878 -0.693 0.002 -0.001 0.279 C1 C6 #6 C5 37 37 37 0 121.637 1.660 0.038 -0.065 -0.411 C5 C6 #6 C1 37 37 37 0 121.637 1.660 0.020 -0.035 -0.411 C1 C6 #6 H4 37 37 5 0 119.048 -1.523 0.038 -0.036 0.250 H4 C6 #6 C1 5 37 37 0 119.048 -1.523 0.007 -0.007 0.279 C5 C6 #6 H4 37 37 5 0 119.315 -1.256 0.020 -0.016 0.250 H4 C6 #6 C5 5 37 37 0 119.315 -1.256 0.007 -0.006 0.279 C1 C7 #7 O1 37 41 32 0 119.261 0.390 0.037 0.011 0.300 O1 C7 #7 C1 32 41 37 0 119.261 0.390 0.015 0.004 0.300 C1 C7 #7 O2 37 41 32 0 117.260 -1.611 0.037 -0.045 0.300 O2 C7 #7 C1 32 41 37 0 117.260 -1.611 0.013 -0.016 0.300 O1 C7 #7 O2 32 41 32 0 122.971 -7.629 0.015 -0.191 0.652 O2 C7 #7 O1 32 41 32 0 122.971 -7.629 0.013 -0.164 0.652 C2 S1 #10 C8 37 15 1 0 101.495 4.384 0.031 0.078 0.229 C8 S1 #10 C2 1 15 37 0 101.495 4.384 0.024 0.013 0.048 S1 C8 #11 C9 15 1 1 0 116.439 9.042 0.024 0.118 0.217 C9 C8 #11 S1 1 1 15 0 116.439 9.042 0.021 0.066 0.139 S1 C8 #11 H5 15 1 5 0 109.210 -0.399 0.024 -0.006 0.255 H5 C8 #11 S1 5 1 15 0 109.210 -0.399 0.002 0.000 0.018 S1 C8 #11 H6 15 1 5 0 105.612 -3.997 0.024 -0.061 0.255 H6 C8 #11 S1 5 1 15 0 105.612 -3.997 0.003 0.000 0.018 C9 C8 #11 H5 1 1 5 0 109.915 -0.634 0.021 -0.008 0.227 H5 C8 #11 C9 5 1 1 0 109.915 -0.634 0.002 0.000 0.070 C9 C8 #11 H6 1 1 5 0 108.334 -2.215 0.021 -0.026 0.227 H6 C8 #11 C9 5 1 1 0 108.334 -2.215 0.003 -0.001 0.070 H5 C8 #11 H6 5 1 5 0 106.842 -1.994 0.002 -0.001 0.115 H6 C8 #11 H5 5 1 5 0 106.842 -1.994 0.003 -0.002 0.115 C8 C9 #12 N1 1 1 55 0 111.858 4.254 0.021 0.067 0.300 N1 C9 #12 C8 55 1 1 0 111.858 4.254 0.008 0.025 0.300 C8 C9 #12 H7 1 1 5 0 110.296 -0.253 0.021 -0.003 0.227 H7 C9 #12 C8 5 1 1 0 110.296 -0.253 0.002 0.000 0.070 C8 C9 #12 H8 1 1 5 0 109.634 -0.915 0.021 -0.011 0.227 H8 C9 #12 C8 5 1 1 0 109.634 -0.915 0.002 0.000 0.070 N1 C9 #12 H7 55 1 5 0 108.481 -0.025 0.008 0.000 0.397 H7 C9 #12 N1 5 1 55 0 108.481 -0.025 0.002 0.000 0.030 N1 C9 #12 H8 55 1 5 0 108.903 0.396 0.008 0.003 0.397 H8 C9 #12 N1 5 1 55 0 108.903 0.396 0.002 0.000 0.030 H7 C9 #12 H8 5 1 5 0 107.557 -1.279 0.002 -0.001 0.115 H8 C9 #12 H7 5 1 5 0 107.557 -1.279 0.002 -0.001 0.115 N1 C10 #13 N2 55 57 55 0 126.761 0.285 -0.004 0.000 0.125 N2 C10 #13 N1 55 57 55 0 126.761 0.285 -0.005 0.000 0.125 N1 C10 #13 H9 55 57 5 0 116.155 -0.592 -0.004 0.003 0.420 H9 C10 #13 N1 5 57 55 0 116.155 -0.592 0.009 -0.001 0.043 N2 C10 #13 H9 55 57 5 0 117.014 0.267 -0.005 -0.002 0.420 H9 C10 #13 N2 5 57 55 0 117.014 0.267 0.009 0.000 0.043 C9 N1 #14 C10 1 55 57 0 126.394 5.788 0.008 0.019 0.166 C10 N1 #14 C9 57 55 1 0 126.394 5.788 -0.004 -0.013 0.211 C9 N1 #14 H10 1 55 36 0 118.016 -8.432 0.008 -0.031 0.189 H10 N1 #14 C9 36 55 1 0 118.016 -8.432 0.030 -0.021 0.033 C10 N1 #14 H10 57 55 36 0 111.071 -8.428 -0.004 0.007 0.080 H10 N1 #14 C10 36 55 57 0 111.071 -8.428 0.030 -0.059 0.093 C10 N2 #15 H11 57 55 36 0 118.446 -1.053 -0.005 0.001 0.080 H11 N2 #15 C10 36 55 57 0 118.446 -1.053 -0.002 0.001 0.093 C10 N2 #15 H12 57 55 36 0 121.191 1.692 -0.005 -0.002 0.080 H12 N2 #15 C10 36 55 57 0 121.191 1.692 -0.008 -0.003 0.093 H11 N2 #15 H12 36 55 36 0 119.117 1.388 -0.002 -0.001 0.106 H12 N2 #15 H11 36 55 36 0 119.117 1.388 -0.008 -0.003 0.106 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3156 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #7 37 37 37 41 2.046 0.003 0.035 C2 C1 C7 C6 #6 37 37 41 37 -2.176 0.004 0.035 C6 C1 C7 C2 #2 37 37 41 37 2.028 0.003 0.035 C1 C2 C3 S1 #10 37 37 37 15 1.064 0.001 0.025 C1 C2 S1 C3 #3 37 37 15 37 -1.140 0.001 0.025 C3 C2 S1 C1 #1 37 37 15 37 1.027 0.001 0.025 C2 C3 C4 H1 #16 37 37 37 5 0.569 0.000 0.015 C2 C3 H1 C4 #4 37 37 5 37 -0.564 0.000 0.015 C4 C3 H1 C2 #2 37 37 5 37 0.553 0.000 0.015 C3 C4 C5 H2 #17 37 37 37 5 0.423 0.000 0.015 C3 C4 H2 C5 #5 37 37 5 37 -0.424 0.000 0.015 C5 C4 H2 C3 #3 37 37 5 37 0.424 0.000 0.015 C4 C5 C6 H3 #18 37 37 37 5 0.383 0.000 0.015 C4 C5 H3 C6 #6 37 37 5 37 -0.386 0.000 0.015 C6 C5 H3 C4 #4 37 37 5 37 0.383 0.000 0.015 C1 C6 C5 H4 #19 37 37 37 5 -0.113 0.000 0.015 C1 C6 H4 C5 #5 37 37 5 37 0.110 0.000 0.015 C5 C6 H4 C1 #1 37 37 5 37 -0.110 0.000 0.015 C1 C7 O1 O2 #9 37 41 32 32 -7.043 0.196 0.180 C1 C7 O2 O1 #8 37 41 32 32 6.912 0.189 0.180 O1 C7 O2 C1 #1 32 41 32 37 -7.326 0.212 0.180 N1 C10 N2 H9 #24 55 57 55 5 -2.821 0.007 0.038 N1 C10 H9 N2 #15 55 57 5 55 2.518 0.005 0.038 N2 C10 H9 N1 #14 55 57 5 55 -2.537 0.005 0.038 C9 N1 C10 H10 #25 1 55 57 36 -22.845 0.229 0.020 C9 N1 H10 C10 #13 1 55 36 57 20.733 0.188 0.020 C10 N1 H10 C9 #12 57 55 36 1 -19.567 0.168 0.020 C10 N2 H11 H12 #27 57 55 36 36 10.981 0.053 0.020 C10 N2 H12 H11 #26 57 55 36 36 -11.291 0.056 0.020 H11 N2 H12 C10 #13 36 55 36 57 11.053 0.054 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 1.3733 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 1.130 0.003 0.000 7.000 0.000 C1 C2 #2 C3 #3 H1 37 37 37 5 0 -178.211 0.007 0.000 7.000 0.000 C1 C2 #2 S1 #10 C8 37 37 15 1 0 -86.453 2.169 0.000 2.177 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.150 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H3 37 37 37 5 0 179.408 0.001 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 1.120 0.003 0.000 7.000 0.000 C2 C1 #1 C6 #6 H4 37 37 37 5 0 -179.009 0.002 0.000 7.000 0.000 C2 C1 #1 C7 #7 O1 37 37 41 32 0 -31.994 0.505 0.000 1.800 0.000 C2 C1 #1 C7 #7 O2 37 37 41 32 0 140.077 0.741 0.000 1.800 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.148 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H2 37 37 37 5 0 -179.659 0.000 0.000 7.000 0.000 C2 S1 #10 C8 #11 C9 37 15 1 1 0 62.732 0.002 0.000 0.000 0.400 C2 S1 #10 C8 #11 H5 37 15 1 5 0 -62.444 0.002 0.000 0.000 0.459 C2 S1 #10 C8 #11 H6 37 15 1 5 0 -177.022 0.003 0.000 0.000 0.459 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -1.580 0.005 0.000 7.000 0.000 C3 C2 #2 C1 #1 C7 37 37 37 41 0 -179.106 0.002 0.000 7.000 0.000 C3 C2 #2 S1 #10 C8 37 37 15 1 0 94.807 2.162 0.000 2.177 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.348 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H3 37 37 37 5 0 -179.904 0.000 0.000 7.000 0.000 C4 C3 #3 C2 #2 S1 37 37 37 15 0 179.952 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H4 37 37 37 5 0 179.979 0.000 0.000 7.000 0.000 C5 C4 #4 C3 #3 H1 37 37 37 5 0 179.205 0.001 0.000 7.000 0.000 C5 C6 #6 C1 #1 C7 37 37 37 41 0 178.815 0.003 0.000 7.000 0.000 C6 C1 #1 C2 #2 S1 37 37 37 15 0 179.726 0.000 0.000 7.000 0.000 C6 C1 #1 C7 #7 O1 37 37 41 32 0 150.457 0.438 0.000 1.800 0.000 C6 C1 #1 C7 #7 O2 37 37 41 32 0 -37.472 0.666 0.000 1.800 0.000 C6 C5 #5 C4 #4 H2 37 37 37 5 0 179.164 0.001 0.000 7.000 0.000 C7 C1 #1 C2 #2 S1 41 37 37 15 0 2.200 0.010 0.000 7.000 0.000 C7 C1 #1 C6 #6 H4 41 37 37 5 0 -1.314 0.004 0.000 7.000 0.000 S1 C2 #2 C3 #3 H1 15 37 37 5 0 0.612 0.001 0.000 7.000 0.000 S1 C8 #11 C9 #12 N1 15 1 1 55 0 43.634 0.052 0.000 0.000 0.300 S1 C8 #11 C9 #12 H7 15 1 1 5 0 -77.198 0.155 1.142 -0.644 0.367 S1 C8 #11 C9 #12 H8 15 1 1 5 0 164.546 0.032 1.142 -0.644 0.367 C8 C9 #12 N1 #14 C10 1 1 55 57 0 179.065 0.000 0.000 0.000 0.000 C8 C9 #12 N1 #14 H10 1 1 55 36 0 -27.025 0.000 0.000 0.000 0.000 C9 N1 #14 C10 #13 N2 1 55 57 55 0 -9.325 -0.109 -0.428 12.044 0.000 C9 N1 #14 C10 #13 H9 1 55 57 5 0 167.532 0.577 0.423 12.064 0.090 C10 N1 #14 C9 #12 H7 57 55 1 5 0 -59.055 -0.043 0.000 -0.058 -0.092 C10 N1 #14 C9 #12 H8 57 55 1 5 0 57.730 -0.042 0.000 -0.058 -0.092 N1 C9 #12 C8 #11 H5 55 1 1 5 0 168.453 0.027 0.000 0.000 0.300 N1 C9 #12 C8 #11 H6 55 1 1 5 0 -75.144 0.045 0.000 0.000 0.300 N1 C10 #13 N2 #15 H11 55 57 55 36 0 172.870 0.149 0.273 8.025 0.692 N1 C10 #13 N2 #15 H12 55 57 55 36 0 5.736 1.029 0.273 8.025 0.692 N2 C10 #13 N1 #14 H10 55 57 55 36 0 -164.739 0.666 0.273 8.025 0.692 H1 C3 #3 C4 #4 H2 5 37 37 5 0 -0.306 0.000 0.000 7.000 0.000 H2 C4 #4 C5 #5 H3 5 37 37 5 0 -0.393 0.000 0.000 7.000 0.000 H3 C5 #5 C6 #6 H4 5 37 37 5 0 -0.462 0.000 0.000 7.000 0.000 H5 C8 #11 C9 #12 H7 5 1 1 5 0 47.621 -0.487 0.284 -1.386 0.314 H5 C8 #11 C9 #12 H8 5 1 1 5 0 -70.635 -1.021 0.284 -1.386 0.314 H6 C8 #11 C9 #12 H7 5 1 1 5 0 164.025 -0.048 0.284 -1.386 0.314 H6 C8 #11 C9 #12 H8 5 1 1 5 0 45.768 -0.429 0.284 -1.386 0.314 H7 C9 #12 N1 #14 H10 5 1 55 36 0 94.855 -0.005 0.000 -0.058 0.084 H8 C9 #12 N1 #14 H10 5 1 55 36 0 -148.360 0.030 0.000 -0.058 0.084 H9 C10 #13 N1 #14 H10 5 57 55 36 0 12.118 -0.637 -0.268 8.077 -0.806 H9 C10 #13 N2 #15 H11 5 57 55 36 0 -3.963 -1.026 -0.268 8.077 -0.806 H9 C10 #13 N2 #15 H12 5 57 55 36 0 -171.097 0.149 -0.268 8.077 -0.806 TOTAL TORSION STRAIN ENERGY = 5.7939 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -62.559 29.572 64.475 -34.903 -97.881 5.749 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.822 3.598 5.339 -1.741 2.328 4.193 0.068 C5 #5 C2 #2 2.815 3.692 5.461 -1.770 -1.324 4.193 0.068 C6 #6 C3 #3 2.771 4.294 6.248 -1.953 1.986 4.193 0.068 C7 #7 C3 #3 3.846 -0.054 0.148 -0.202 -9.388 4.095 0.067 C7 #7 C4 #4 4.324 -0.061 0.033 -0.094 -11.148 4.095 0.067 C7 #7 C5 #5 3.795 -0.046 0.174 -0.220 -9.511 4.095 0.067 O1 #8 C2 #2 2.989 0.906 1.695 -0.789 -7.486 3.955 0.064 O1 #8 C3 #3 4.368 -0.049 0.018 -0.067 10.147 3.955 0.064 O1 #8 C6 #6 3.600 -0.029 0.209 -0.238 9.213 3.955 0.064 O2 #9 C2 #2 3.603 -0.030 0.207 -0.237 -6.229 3.955 0.064 O2 #9 C5 #5 4.206 -0.057 0.029 -0.086 10.533 3.955 0.064 O2 #9 C6 #6 2.845 1.676 2.757 -1.082 11.613 3.955 0.064 S1 #10 C4 #4 4.042 -0.112 0.280 -0.392 3.027 4.286 0.134 S1 #10 C5 #5 4.605 -0.114 0.053 -0.167 3.547 4.286 0.134 S1 #10 C6 #6 4.132 -0.127 0.212 -0.339 2.961 4.286 0.134 S1 #10 C7 #7 3.306 0.998 2.218 -1.219 -24.086 4.198 0.129 S1 #10 O1 #8 3.032 2.070 3.696 -1.626 32.142 4.075 0.120 S1 #10 O2 #9 4.420 -0.099 0.042 -0.141 22.163 4.075 0.120 C8 #11 C1 #1 3.627 -0.001 0.283 -0.284 -2.789 4.075 0.067 C8 #11 C3 #3 3.583 0.019 0.327 -0.307 -2.365 4.075 0.067 C8 #11 C7 #7 3.881 -0.067 0.088 -0.155 19.023 3.961 0.068 C8 #11 O1 #8 3.797 -0.069 0.069 -0.138 -17.870 3.795 0.069 C9 #12 C1 #1 3.545 0.041 0.371 -0.329 -8.093 4.075 0.067 C9 #12 C2 #2 3.315 0.293 0.801 -0.509 3.678 4.075 0.067 C9 #12 C3 #3 4.316 -0.060 0.032 -0.091 -5.585 4.075 0.067 C9 #12 C6 #6 4.649 -0.044 0.012 -0.056 -5.189 4.075 0.067 C9 #12 C7 #7 3.368 0.104 0.493 -0.389 46.554 3.961 0.068 C9 #12 O1 #8 3.447 -0.029 0.230 -0.258 -41.834 3.795 0.069 C9 #12 O2 #9 3.726 -0.068 0.087 -0.156 -38.743 3.795 0.069 C10 #13 C1 #1 4.201 -0.063 0.042 -0.105 -7.814 4.055 0.066 C10 #13 C2 #2 4.656 -0.042 0.011 -0.053 4.002 4.055 0.066 C10 #13 C7 #7 3.095 0.539 1.185 -0.645 57.764 3.938 0.068 C10 #13 O1 #8 2.887 0.807 1.589 -0.781 -56.862 3.767 0.070 C10 #13 O2 #9 2.944 0.604 1.292 -0.689 -55.773 3.767 0.070 C10 #13 S1 #10 4.344 -0.118 0.073 -0.191 -13.998 4.162 0.127 C10 #13 C8 #11 3.747 -0.062 0.118 -0.180 8.430 3.914 0.068 N1 #14 C1 #1 3.564 -0.011 0.251 -0.262 13.059 3.975 0.064 N1 #14 C2 #2 3.666 -0.040 0.177 -0.218 -7.201 3.975 0.064 N1 #14 C7 #7 2.805 1.498 2.541 -1.042 -90.410 3.846 0.068 N1 #14 O1 #8 2.507 3.202 4.873 -1.672 92.795 3.650 0.074 N1 #14 O2 #9 3.143 0.074 0.466 -0.392 74.312 3.650 0.074 N1 #14 S1 #10 3.105 1.605 3.047 -1.441 20.772 4.092 0.121 N2 #15 C7 #7 3.934 -0.066 0.051 -0.117 -61.566 3.846 0.068 N2 #15 O1 #8 4.028 -0.057 0.021 -0.077 55.281 3.650 0.074 N2 #15 O2 #9 3.413 -0.057 0.173 -0.230 65.110 3.650 0.074 N2 #15 C9 #12 2.976 0.618 1.305 -0.687 -30.390 3.819 0.068 H1 #16 C1 #1 3.423 -0.008 0.088 -0.096 -1.925 3.793 0.025 H1 #16 C5 #5 3.383 -0.002 0.102 -0.103 -1.632 3.793 0.025 H1 #16 C6 #6 3.859 -0.024 0.020 -0.044 -1.911 3.793 0.025 H1 #16 S1 #10 2.809 1.246 2.026 -0.779 -4.332 3.929 0.044 H1 #16 C8 #11 3.636 -0.028 0.025 -0.052 3.108 3.599 0.028 H2 #17 C1 #1 3.908 -0.024 0.017 -0.040 -2.252 3.793 0.025 H2 #17 C2 #2 3.424 -0.008 0.088 -0.096 1.091 3.793 0.025 H2 #17 C6 #6 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H2 #17 H1 #16 2.458 0.066 0.214 -0.147 2.234 2.970 0.022 H3 #18 C1 #1 3.429 -0.008 0.087 -0.095 -1.922 3.793 0.025 H3 #18 C2 #2 3.901 -0.024 0.017 -0.041 1.280 3.793 0.025 H3 #18 C3 #3 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H3 #18 H2 #17 2.484 0.052 0.190 -0.138 2.211 2.970 0.022 H4 #19 C2 #2 3.412 -0.006 0.092 -0.098 1.095 3.793 0.025 H4 #19 C3 #3 3.862 -0.024 0.020 -0.044 -1.910 3.793 0.025 H4 #19 C4 #4 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H4 #19 C7 #7 2.661 0.577 0.988 -0.411 13.490 3.633 0.027 H4 #19 O2 #9 2.581 0.401 0.788 -0.387 -17.042 3.368 0.034 H4 #19 H3 #18 2.470 0.060 0.203 -0.143 2.224 2.970 0.022 H5 #20 C1 #1 3.954 -0.023 0.014 -0.037 0.000 3.793 0.025 H5 #20 C2 #2 2.995 0.182 0.409 -0.227 0.000 3.793 0.025 H5 #20 C3 #3 3.350 0.004 0.114 -0.110 0.000 3.793 0.025 H5 #20 N1 #14 3.409 -0.033 0.033 -0.066 0.000 3.409 0.033 H6 #21 C2 #2 3.752 -0.025 0.028 -0.053 0.000 3.793 0.025 H6 #21 N1 #14 2.836 0.090 0.307 -0.217 0.000 3.409 0.033 H7 #22 C1 #1 3.049 0.134 0.337 -0.203 0.000 3.793 0.025 H7 #22 C2 #2 3.058 0.128 0.327 -0.199 0.000 3.793 0.025 H7 #22 C3 #3 3.945 -0.023 0.015 -0.038 0.000 3.793 0.025 H7 #22 C6 #6 3.911 -0.024 0.017 -0.040 0.000 3.793 0.025 H7 #22 C7 #7 3.056 0.058 0.227 -0.169 0.000 3.633 0.027 H7 #22 O1 #8 3.539 -0.032 0.018 -0.050 0.000 3.368 0.034 H7 #22 O2 #9 3.214 -0.031 0.062 -0.094 0.000 3.368 0.034 H7 #22 S1 #10 3.226 0.162 0.483 -0.320 0.000 3.929 0.044 H7 #22 C10 #13 2.788 0.246 0.528 -0.282 0.000 3.563 0.029 H7 #22 N2 #15 3.033 0.000 0.140 -0.140 0.000 3.409 0.033 H7 #22 H5 #20 2.428 0.086 0.245 -0.160 0.000 2.970 0.022 H7 #22 H6 #21 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H8 #23 S1 #10 3.789 -0.042 0.071 -0.113 0.000 3.929 0.044 H8 #23 C10 #13 2.787 0.247 0.530 -0.283 0.000 3.563 0.029 H8 #23 N2 #15 2.922 0.039 0.218 -0.179 0.000 3.409 0.033 H8 #23 H5 #20 2.564 0.019 0.132 -0.112 0.000 2.970 0.022 H8 #23 H6 #21 2.382 0.123 0.303 -0.181 0.000 2.970 0.022 H9 #24 C7 #7 3.127 0.028 0.174 -0.146 15.351 3.633 0.027 H9 #24 O1 #8 2.664 0.248 0.564 -0.316 -16.520 3.368 0.034 H9 #24 O2 #9 2.976 0.005 0.160 -0.154 -14.815 3.368 0.034 H9 #24 C9 #12 3.413 -0.024 0.055 -0.079 5.281 3.599 0.028 H10 #25 C1 #1 3.204 -0.026 0.067 -0.093 -8.220 3.403 0.031 H10 #25 C2 #2 3.272 -0.029 0.052 -0.081 4.566 3.403 0.031 H10 #25 C7 #7 2.394 0.769 1.290 -0.521 59.855 3.299 0.033 H10 #25 O1 #8 1.712 0.813 1.236 -0.424 -76.335 2.494 0.019 H10 #25 S1 #10 2.589 -0.020 0.078 -0.098 -18.772 2.793 0.030 H10 #25 C8 #11 2.625 0.191 0.470 -0.279 9.637 3.276 0.033 H10 #25 N2 #15 3.189 -0.036 0.030 -0.066 -26.107 3.146 0.036 H10 #25 H7 #22 2.716 -0.021 0.030 -0.051 0.000 2.792 0.021 H10 #25 H9 #24 2.178 0.189 0.400 -0.211 7.545 2.792 0.021 H11 #26 N1 #14 3.230 -0.035 0.026 -0.061 -27.130 3.146 0.036 H11 #26 H9 #24 2.291 0.078 0.231 -0.153 7.183 2.792 0.021 H12 #27 C9 #12 2.723 0.093 0.312 -0.220 26.379 3.276 0.033 H12 #27 N1 #14 2.630 0.088 0.319 -0.231 -33.196 3.146 0.036 H12 #27 H7 #22 2.632 -0.018 0.045 -0.062 0.000 2.792 0.021 H12 #27 H8 #23 2.451 0.007 0.106 -0.099 0.000 2.792 0.021 H12 #27 H9 #24 2.956 -0.019 0.010 -0.029 5.593 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3',4'-DICHLORO-1',6'-DICYANOSPIRO(FLUORENE-9,7'-(3')NORCARE 981051419 New Structure Name/Conformational Index: SAKGUG RING 1 HAS 5 SUBRINGS SUBRING 3 IS A 3-MEMBERED RING SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons SUBRING 4 has 0 PI electrons SUBRING 5 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 5 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL O1 #3 O=CR O2 #4 O=CR N1 #5 NSP N2 #6 NSP C1 #7 CR3R C2 #8 CB C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB C11 #17 CB C12 #18 CB C13 #19 CB C14 #20 CR3R C15 #21 C=OR C16 #22 C=C C17 #23 C=C C18 #24 C=OR C19 #25 CR3R C20 #26 CSP C21 #27 CSP H1 #28 HC H2 #29 HC H3 #30 HC H4 #31 HC H5 #32 HC H6 #33 HC H7 #34 HC H8 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 O1 #3 7 O2 #4 7 N1 #5 42 N2 #6 42 C1 #7 22 C2 #8 37 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 C11 #17 37 C12 #18 37 C13 #19 37 C14 #20 22 C15 #21 3 C16 #22 2 C17 #23 2 C18 #24 3 C19 #25 22 C20 #26 4 C21 #27 4 H1 #28 5 H2 #29 5 H3 #30 5 H4 #31 5 H5 #32 5 H6 #33 5 H7 #34 5 H8 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 O1 #3 0.000 O2 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 C12 #18 0.000 C13 #19 0.000 C14 #20 0.000 C15 #21 0.000 C16 #22 0.000 C17 #23 0.000 C18 #24 0.000 C19 #25 0.000 C20 #26 0.000 C21 #27 0.000 H1 #28 0.000 H2 #29 0.000 H3 #30 0.000 H4 #31 0.000 H5 #32 0.000 H6 #33 0.000 H7 #34 0.000 H8 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.140 CL2 #2 -0.140 O1 #3 -0.570 O2 #4 -0.570 N1 #5 -0.557 N2 #6 -0.557 C1 #7 0.064 C2 #8 -0.032 C3 #9 -0.150 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.150 C7 #13 0.000 C8 #14 0.000 C9 #15 -0.150 C10 #16 -0.150 C11 #17 -0.150 C12 #18 -0.150 C13 #19 -0.032 C14 #20 0.105 C15 #21 0.556 C16 #22 0.154 C17 #23 0.154 C18 #24 0.556 C19 #25 0.105 C20 #26 0.452 C21 #27 0.452 H1 #28 0.150 H2 #29 0.150 H3 #30 0.150 H4 #31 0.150 H5 #32 0.150 H6 #33 0.150 H7 #34 0.150 H8 #35 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 25.11418 Bond Stretching 6.79131 Angle Bending 32.90500 Out-of-Plane Bending 0.04618 Stretch-Bend -2.84525 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 12.21446 Total Torsion 12.21446 Nonbonded vdW Repulsion 103.53814 vdW Attraction -60.74299 Net vdW 42.79515 Electrostatic -66.79267 RMS gradient = 3.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C16 #22 12 2 0 1.725 1.720 0.005 0.007 3.390 CL2 #2 C17 #23 12 2 0 1.725 1.720 0.005 0.007 3.390 O1 #3 C15 #21 7 3 0 1.222 1.222 0.000 0.000 12.950 O2 #4 C18 #24 7 3 0 1.222 1.222 0.000 0.000 12.950 N1 #5 C21 #27 42 4 0 1.159 1.160 -0.001 0.002 16.582 N2 #6 C20 #26 42 4 0 1.159 1.160 -0.001 0.002 16.582 C1 #7 C2 #8 22 37 0 1.533 1.471 0.062 1.106 4.481 C1 #7 C13 #19 22 37 0 1.535 1.471 0.064 1.161 4.481 C1 #7 C14 #20 22 22 0 1.520 1.499 0.021 0.118 3.969 C1 #7 C19 #25 22 22 0 1.520 1.499 0.021 0.118 3.969 C2 #8 C3 #9 37 37 0 1.399 1.374 0.025 0.236 5.573 C2 #8 C7 #13 37 37 0 1.400 1.374 0.026 0.259 5.573 C3 #9 C4 #10 37 37 0 1.400 1.374 0.026 0.263 5.573 C3 #9 H1 #28 37 5 0 1.082 1.084 -0.002 0.002 5.306 C4 #10 C5 #11 37 37 0 1.393 1.374 0.019 0.142 5.573 C4 #10 H2 #29 37 5 0 1.088 1.084 0.004 0.007 5.306 C5 #11 C6 #12 37 37 0 1.391 1.374 0.017 0.107 5.573 C5 #11 H3 #30 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #12 C7 #13 37 37 0 1.413 1.374 0.039 0.568 5.573 C6 #12 H4 #31 37 5 0 1.086 1.084 0.002 0.002 5.306 C7 #13 C8 #14 37 37 0 1.392 1.374 0.018 0.131 5.573 C8 #14 C9 #15 37 37 0 1.414 1.374 0.040 0.590 5.573 C8 #14 C13 #19 37 37 0 1.398 1.374 0.024 0.215 5.573 C9 #15 C10 #16 37 37 0 1.391 1.374 0.017 0.118 5.573 C9 #15 H5 #32 37 5 0 1.086 1.084 0.002 0.001 5.306 C10 #16 C11 #17 37 37 0 1.394 1.374 0.020 0.148 5.573 C10 #16 H6 #33 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #17 C12 #18 37 37 0 1.399 1.374 0.025 0.247 5.573 C11 #17 H7 #34 37 5 0 1.088 1.084 0.004 0.007 5.306 C12 #18 C13 #19 37 37 0 1.399 1.374 0.025 0.247 5.573 C12 #18 H8 #35 37 5 0 1.086 1.084 0.002 0.002 5.306 C14 #20 C15 #21 22 3 0 1.484 1.465 0.019 0.112 4.593 C14 #20 C19 #25 22 22 0 1.534 1.499 0.035 0.328 3.969 C14 #20 C20 #26 22 4 0 1.439 1.426 0.013 0.066 5.400 C15 #21 C16 #22 3 2 1 1.488 1.468 0.020 0.128 4.565 C16 #22 C17 #23 2 2 0 1.339 1.333 0.006 0.027 9.505 C17 #23 C18 #24 2 3 1 1.488 1.468 0.020 0.129 4.565 C18 #24 C19 #25 3 22 0 1.484 1.465 0.019 0.112 4.593 C19 #25 C21 #27 22 4 0 1.439 1.426 0.013 0.067 5.400 TOTAL BOND STRAIN ENERGY = 6.7913 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #7 C13 37 22 37 0 100.464 120.774 -20.310 8.735 0.846 C2 C1 #7 C14 37 22 22 0 123.641 120.135 3.506 0.223 0.847 C2 C1 #7 C19 37 22 22 0 123.640 120.135 3.505 0.223 0.847 C13 C1 #7 C14 37 22 22 0 123.397 120.135 3.262 0.193 0.847 C13 C1 #7 C19 37 22 22 0 123.401 120.135 3.266 0.194 0.847 C14 C1 #7 C19 22 22 22 3 60.625 60.000 0.625 0.001 0.171 C1 C2 #8 C3 22 37 37 0 132.015 125.777 6.238 0.657 0.805 C1 C2 #8 C7 22 37 37 0 109.474 125.777 -16.303 5.224 0.805 C3 C2 #8 C7 37 37 37 0 118.511 119.977 -1.466 0.032 0.669 C2 C3 #9 C4 37 37 37 0 120.501 119.977 0.524 0.004 0.669 C2 C3 #9 H1 37 37 5 0 122.826 120.571 2.255 0.062 0.563 C4 C3 #9 H1 37 37 5 0 116.672 120.571 -3.899 0.193 0.563 C3 C4 #10 C5 37 37 37 0 120.684 119.977 0.707 0.007 0.669 C3 C4 #10 H2 37 37 5 0 119.812 120.571 -0.759 0.007 0.563 C5 C4 #10 H2 37 37 5 0 119.504 120.571 -1.067 0.014 0.563 C4 C5 #11 C6 37 37 37 0 119.698 119.977 -0.279 0.001 0.669 C4 C5 #11 H3 37 37 5 0 120.146 120.571 -0.425 0.002 0.563 C6 C5 #11 H3 37 37 5 0 120.156 120.571 -0.415 0.002 0.563 C5 C6 #12 C7 37 37 37 0 119.556 119.977 -0.421 0.003 0.669 C5 C6 #12 H4 37 37 5 0 119.607 120.571 -0.964 0.012 0.563 C7 C6 #12 H4 37 37 5 0 120.837 120.571 0.266 0.001 0.563 C2 C7 #13 C6 37 37 37 0 121.050 119.977 1.073 0.017 0.669 C2 C7 #13 C8 37 37 37 0 110.312 119.977 -9.665 1.462 0.669 C6 C7 #13 C8 37 37 37 0 128.638 119.977 8.661 1.034 0.669 C7 C8 #14 C9 37 37 37 0 129.009 119.977 9.032 1.121 0.669 C7 C8 #14 C13 37 37 37 0 110.082 119.977 -9.895 1.535 0.669 C9 C8 #14 C13 37 37 37 0 120.909 119.977 0.932 0.013 0.669 C8 C9 #15 C10 37 37 37 0 119.565 119.977 -0.412 0.003 0.669 C8 C9 #15 H5 37 37 5 0 120.848 120.571 0.277 0.001 0.563 C10 C9 #15 H5 37 37 5 0 119.587 120.571 -0.984 0.012 0.563 C9 C10 #16 C11 37 37 37 0 119.740 119.977 -0.237 0.001 0.669 C9 C10 #16 H6 37 37 5 0 120.200 120.571 -0.371 0.002 0.563 C11 C10 #16 H6 37 37 5 0 120.059 120.571 -0.512 0.003 0.563 C10 C11 #17 C12 37 37 37 0 120.614 119.977 0.637 0.006 0.669 C10 C11 #17 H7 37 37 5 0 119.763 120.571 -0.808 0.008 0.563 C12 C11 #17 H7 37 37 5 0 119.622 120.571 -0.949 0.011 0.563 C11 C12 #18 C13 37 37 37 0 120.450 119.977 0.473 0.003 0.669 C11 C12 #18 H8 37 37 5 0 117.214 120.571 -3.357 0.142 0.563 C13 C12 #18 H8 37 37 5 0 122.336 120.571 1.765 0.038 0.563 C1 C13 #19 C8 22 37 37 0 109.668 125.777 -16.109 5.095 0.805 C1 C13 #19 C12 22 37 37 0 131.610 125.777 5.833 0.576 0.805 C8 C13 #19 C12 37 37 37 0 118.722 119.977 -1.255 0.023 0.669 C1 C14 #20 C15 22 22 3 0 121.026 119.252 1.774 0.059 0.861 C1 C14 #20 C19 22 22 22 3 59.687 60.000 -0.313 0.000 0.171 C1 C14 #20 C20 22 22 4 0 120.077 118.890 1.187 0.027 0.877 C15 C14 #20 C19 3 22 22 0 116.076 119.252 -3.176 0.195 0.861 C15 C14 #20 C20 3 22 4 0 111.837 119.718 -7.881 1.258 0.876 C19 C14 #20 C20 22 22 4 0 118.737 118.890 -0.153 0.000 0.877 O1 C15 #21 C14 7 3 22 0 121.018 121.851 -0.833 0.017 1.093 O1 C15 #21 C16 7 3 2 1 123.176 122.623 0.553 0.006 0.936 C14 C15 #21 C16 22 3 2 1 115.793 113.027 2.766 0.159 0.969 CL1 C16 #22 C15 12 2 3 1 115.986 114.732 1.254 0.034 0.997 CL1 C16 #22 C17 12 2 2 0 123.668 120.132 3.536 0.249 0.931 C15 C16 #22 C17 3 2 2 1 120.246 111.297 8.949 0.897 0.545 CL2 C17 #23 C16 12 2 2 0 123.672 120.132 3.540 0.249 0.931 CL2 C17 #23 C18 12 2 3 1 115.978 114.732 1.246 0.034 0.997 C16 C17 #23 C18 2 2 3 1 120.251 111.297 8.954 0.898 0.545 O2 C18 #24 C17 7 3 2 1 123.182 122.623 0.559 0.006 0.936 O2 C18 #24 C19 7 3 22 0 121.019 121.851 -0.832 0.017 1.093 C17 C18 #24 C19 2 3 22 1 115.787 113.027 2.760 0.159 0.969 C1 C19 #25 C14 22 22 22 3 59.688 60.000 -0.312 0.000 0.171 C1 C19 #25 C18 22 22 3 0 121.028 119.252 1.776 0.059 0.861 C1 C19 #25 C21 22 22 4 0 120.075 118.890 1.185 0.027 0.877 C14 C19 #25 C18 22 22 3 0 116.081 119.252 -3.171 0.194 0.861 C14 C19 #25 C21 22 22 4 0 118.735 118.890 -0.155 0.000 0.877 C18 C19 #25 C21 3 22 4 0 111.836 119.718 -7.882 1.259 0.876 N2 C20 #26 C14 42 4 22 0 176.837 180.000 -3.163 0.103 0.472 N1 C21 #27 C19 42 4 22 0 176.836 180.000 -3.164 0.104 0.472 TOTAL ANGLE STRAIN ENERGY = 32.9050 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #7 C13 37 22 37 0 100.464 -20.310 0.062 -0.953 0.300 C13 C1 #7 C2 37 22 37 0 100.464 -20.310 0.064 -0.978 0.300 C2 C1 #7 C14 37 22 22 0 123.641 3.506 0.062 0.165 0.300 C14 C1 #7 C2 22 22 37 0 123.641 3.506 0.021 0.055 0.300 C2 C1 #7 C19 37 22 22 0 123.640 3.505 0.062 0.164 0.300 C19 C1 #7 C2 22 22 37 0 123.640 3.505 0.021 0.055 0.300 C13 C1 #7 C14 37 22 22 0 123.397 3.262 0.064 0.157 0.300 C14 C1 #7 C13 22 22 37 0 123.397 3.262 0.021 0.051 0.300 C13 C1 #7 C19 37 22 22 0 123.401 3.266 0.064 0.157 0.300 C19 C1 #7 C13 22 22 37 0 123.401 3.266 0.021 0.051 0.300 C1 C2 #8 C3 22 37 37 0 132.015 6.238 0.062 0.293 0.300 C3 C2 #8 C1 37 37 22 0 132.015 6.238 0.025 0.117 0.300 C1 C2 #8 C7 22 37 37 0 109.474 -16.303 0.062 -0.765 0.300 C7 C2 #8 C1 37 37 22 0 109.474 -16.303 0.026 -0.320 0.300 C3 C2 #8 C7 37 37 37 0 118.511 -1.466 0.025 0.038 -0.411 C7 C2 #8 C3 37 37 37 0 118.511 -1.466 0.026 0.039 -0.411 C2 C3 #9 C4 37 37 37 0 120.501 0.524 0.025 -0.013 -0.411 C4 C3 #9 C2 37 37 37 0 120.501 0.524 0.026 -0.014 -0.411 C2 C3 #9 H1 37 37 5 0 122.826 2.255 0.025 0.035 0.250 H1 C3 #9 C2 5 37 37 0 122.826 2.255 -0.002 -0.003 0.279 C4 C3 #9 H1 37 37 5 0 116.672 -3.899 0.026 -0.064 0.250 H1 C3 #9 C4 5 37 37 0 116.672 -3.899 -0.002 0.006 0.279 C3 C4 #10 C5 37 37 37 0 120.684 0.707 0.026 -0.019 -0.411 C5 C4 #10 C3 37 37 37 0 120.684 0.707 0.019 -0.014 -0.411 C3 C4 #10 H2 37 37 5 0 119.812 -0.759 0.026 -0.013 0.250 H2 C4 #10 C3 5 37 37 0 119.812 -0.759 0.004 -0.002 0.279 C5 C4 #10 H2 37 37 5 0 119.504 -1.067 0.019 -0.013 0.250 H2 C4 #10 C5 5 37 37 0 119.504 -1.067 0.004 -0.003 0.279 C4 C5 #11 C6 37 37 37 0 119.698 -0.279 0.019 0.006 -0.411 C6 C5 #11 C4 37 37 37 0 119.698 -0.279 0.017 0.005 -0.411 C4 C5 #11 H3 37 37 5 0 120.146 -0.425 0.019 -0.005 0.250 H3 C5 #11 C4 5 37 37 0 120.146 -0.425 0.003 -0.001 0.279 C6 C5 #11 H3 37 37 5 0 120.156 -0.415 0.017 -0.004 0.250 H3 C5 #11 C6 5 37 37 0 120.156 -0.415 0.003 -0.001 0.279 C5 C6 #12 C7 37 37 37 0 119.556 -0.421 0.017 0.007 -0.411 C7 C6 #12 C5 37 37 37 0 119.556 -0.421 0.039 0.017 -0.411 C5 C6 #12 H4 37 37 5 0 119.607 -0.964 0.017 -0.010 0.250 H4 C6 #12 C5 5 37 37 0 119.607 -0.964 0.002 -0.001 0.279 C7 C6 #12 H4 37 37 5 0 120.837 0.266 0.039 0.007 0.250 H4 C6 #12 C7 5 37 37 0 120.837 0.266 0.002 0.000 0.279 C2 C7 #13 C6 37 37 37 0 121.050 1.073 0.026 -0.029 -0.411 C6 C7 #13 C2 37 37 37 0 121.050 1.073 0.039 -0.043 -0.411 C2 C7 #13 C8 37 37 37 0 110.312 -9.665 0.026 0.260 -0.411 C8 C7 #13 C2 37 37 37 0 110.312 -9.665 0.018 0.184 -0.411 C6 C7 #13 C8 37 37 37 0 128.638 8.661 0.039 -0.350 -0.411 C8 C7 #13 C6 37 37 37 0 128.638 8.661 0.018 -0.165 -0.411 C7 C8 #14 C9 37 37 37 0 129.009 9.032 0.018 -0.172 -0.411 C9 C8 #14 C7 37 37 37 0 129.009 9.032 0.040 -0.372 -0.411 C7 C8 #14 C13 37 37 37 0 110.082 -9.895 0.018 0.188 -0.411 C13 C8 #14 C7 37 37 37 0 110.082 -9.895 0.024 0.242 -0.411 C9 C8 #14 C13 37 37 37 0 120.909 0.932 0.040 -0.038 -0.411 C13 C8 #14 C9 37 37 37 0 120.909 0.932 0.024 -0.023 -0.411 C8 C9 #15 C10 37 37 37 0 119.565 -0.412 0.040 0.017 -0.411 C10 C9 #15 C8 37 37 37 0 119.565 -0.412 0.017 0.007 -0.411 C8 C9 #15 H5 37 37 5 0 120.848 0.277 0.040 0.007 0.250 H5 C9 #15 C8 5 37 37 0 120.848 0.277 0.002 0.000 0.279 C10 C9 #15 H5 37 37 5 0 119.587 -0.984 0.017 -0.011 0.250 H5 C9 #15 C10 5 37 37 0 119.587 -0.984 0.002 -0.001 0.279 C9 C10 #16 C11 37 37 37 0 119.740 -0.237 0.017 0.004 -0.411 C11 C10 #16 C9 37 37 37 0 119.740 -0.237 0.020 0.005 -0.411 C9 C10 #16 H6 37 37 5 0 120.200 -0.371 0.017 -0.004 0.250 H6 C10 #16 C9 5 37 37 0 120.200 -0.371 0.003 -0.001 0.279 C11 C10 #16 H6 37 37 5 0 120.059 -0.512 0.020 -0.006 0.250 H6 C10 #16 C11 5 37 37 0 120.059 -0.512 0.003 -0.001 0.279 C10 C11 #17 C12 37 37 37 0 120.614 0.637 0.020 -0.013 -0.411 C12 C11 #17 C10 37 37 37 0 120.614 0.637 0.025 -0.017 -0.411 C10 C11 #17 H7 37 37 5 0 119.763 -0.808 0.020 -0.010 0.250 H7 C11 #17 C10 5 37 37 0 119.763 -0.808 0.004 -0.002 0.279 C12 C11 #17 H7 37 37 5 0 119.622 -0.949 0.025 -0.015 0.250 H7 C11 #17 C12 5 37 37 0 119.622 -0.949 0.004 -0.003 0.279 C11 C12 #18 C13 37 37 37 0 120.450 0.473 0.025 -0.012 -0.411 C13 C12 #18 C11 37 37 37 0 120.450 0.473 0.025 -0.012 -0.411 C11 C12 #18 H8 37 37 5 0 117.214 -3.357 0.025 -0.054 0.250 H8 C12 #18 C11 5 37 37 0 117.214 -3.357 0.002 -0.006 0.279 C13 C12 #18 H8 37 37 5 0 122.336 1.765 0.025 0.028 0.250 H8 C12 #18 C13 5 37 37 0 122.336 1.765 0.002 0.003 0.279 C1 C13 #19 C8 22 37 37 0 109.668 -16.109 0.064 -0.776 0.300 C8 C13 #19 C1 37 37 22 0 109.668 -16.109 0.024 -0.288 0.300 C1 C13 #19 C12 22 37 37 0 131.610 5.833 0.064 0.281 0.300 C12 C13 #19 C1 37 37 22 0 131.610 5.833 0.025 0.112 0.300 C8 C13 #19 C12 37 37 37 0 118.722 -1.255 0.024 0.031 -0.411 C12 C13 #19 C8 37 37 37 0 118.722 -1.255 0.025 0.033 -0.411 C1 C14 #20 C15 22 22 3 0 121.026 1.774 0.021 0.028 0.300 C15 C14 #20 C1 3 22 22 0 121.026 1.774 0.019 0.025 0.300 C1 C14 #20 C20 22 22 4 0 120.077 1.187 0.021 0.019 0.300 C20 C14 #20 C1 4 22 22 0 120.077 1.187 0.013 0.012 0.300 C15 C14 #20 C19 3 22 22 0 116.076 -3.176 0.019 -0.045 0.300 C19 C14 #20 C15 22 22 3 0 116.076 -3.176 0.035 -0.084 0.300 C15 C14 #20 C20 3 22 4 0 111.837 -7.881 0.019 -0.111 0.300 C20 C14 #20 C15 4 22 3 0 111.837 -7.881 0.013 -0.079 0.300 C19 C14 #20 C20 22 22 4 0 118.737 -0.153 0.035 -0.004 0.300 C20 C14 #20 C19 4 22 22 0 118.737 -0.153 0.013 -0.002 0.300 O1 C15 #21 C14 7 3 22 0 121.018 -0.833 0.000 0.000 0.300 C14 C15 #21 O1 22 3 7 0 121.018 -0.833 0.019 -0.012 0.300 O1 C15 #21 C16 7 3 2 1 123.176 0.553 0.000 0.000 0.794 C16 C15 #21 O1 2 3 7 1 123.176 0.553 0.020 0.006 0.214 C14 C15 #21 C16 22 3 2 1 115.793 2.766 0.019 0.039 0.300 C16 C15 #21 C14 2 3 22 1 115.793 2.766 0.020 0.042 0.300 CL1 C16 #22 C15 12 2 3 1 115.986 1.254 0.005 0.009 0.500 C15 C16 #22 CL1 3 2 12 1 115.986 1.254 0.020 0.019 0.300 CL1 C16 #22 C17 12 2 2 0 123.668 3.536 0.005 0.024 0.500 C17 C16 #22 CL1 2 2 12 0 123.668 3.536 0.006 0.017 0.300 C15 C16 #22 C17 3 2 2 2 120.246 8.949 0.020 0.051 0.112 C17 C16 #22 C15 2 2 3 2 120.246 8.949 0.006 0.022 0.155 CL2 C17 #23 C16 12 2 2 0 123.672 3.540 0.005 0.024 0.500 C16 C17 #23 CL2 2 2 12 0 123.672 3.540 0.006 0.017 0.300 CL2 C17 #23 C18 12 2 3 1 115.978 1.246 0.005 0.009 0.500 C18 C17 #23 CL2 3 2 12 1 115.978 1.246 0.020 0.019 0.300 C16 C17 #23 C18 2 2 3 2 120.251 8.954 0.006 0.022 0.155 C18 C17 #23 C16 3 2 2 2 120.251 8.954 0.020 0.051 0.112 O2 C18 #24 C17 7 3 2 1 123.182 0.559 0.000 0.000 0.794 C17 C18 #24 O2 2 3 7 1 123.182 0.559 0.020 0.006 0.214 O2 C18 #24 C19 7 3 22 0 121.019 -0.832 0.000 0.000 0.300 C19 C18 #24 O2 22 3 7 0 121.019 -0.832 0.019 -0.012 0.300 C17 C18 #24 C19 2 3 22 1 115.787 2.760 0.020 0.042 0.300 C19 C18 #24 C17 22 3 2 1 115.787 2.760 0.019 0.039 0.300 C1 C19 #25 C18 22 22 3 0 121.028 1.776 0.021 0.028 0.300 C18 C19 #25 C1 3 22 22 0 121.028 1.776 0.019 0.025 0.300 C1 C19 #25 C21 22 22 4 0 120.075 1.185 0.021 0.019 0.300 C21 C19 #25 C1 4 22 22 0 120.075 1.185 0.013 0.012 0.300 C14 C19 #25 C18 22 22 3 0 116.081 -3.171 0.035 -0.084 0.300 C18 C19 #25 C14 3 22 22 0 116.081 -3.171 0.019 -0.045 0.300 C14 C19 #25 C21 22 22 4 0 118.735 -0.155 0.035 -0.004 0.300 C21 C19 #25 C14 4 22 22 0 118.735 -0.155 0.013 -0.002 0.300 C18 C19 #25 C21 3 22 4 0 111.836 -7.882 0.019 -0.112 0.300 C21 C19 #25 C18 4 22 3 0 111.836 -7.882 0.013 -0.079 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -2.8452 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 C3 C7 #13 22 37 37 37 0.000 0.000 0.035 C1 C2 C7 C3 #9 22 37 37 37 0.000 0.000 0.035 C3 C2 C7 C1 #7 37 37 37 22 0.000 0.000 0.035 C2 C3 C4 H1 #28 37 37 37 5 0.000 0.000 0.015 C2 C3 H1 C4 #10 37 37 5 37 0.000 0.000 0.015 C4 C3 H1 C2 #8 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H2 #29 37 37 37 5 0.000 0.000 0.015 C3 C4 H2 C5 #11 37 37 5 37 0.000 0.000 0.015 C5 C4 H2 C3 #9 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H3 #30 37 37 37 5 0.000 0.000 0.015 C4 C5 H3 C6 #12 37 37 5 37 0.000 0.000 0.015 C6 C5 H3 C4 #10 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H4 #31 37 37 37 5 0.000 0.000 0.015 C5 C6 H4 C7 #13 37 37 5 37 0.000 0.000 0.015 C7 C6 H4 C5 #11 37 37 5 37 0.000 0.000 0.015 C2 C7 C6 C8 #14 37 37 37 37 0.000 0.000 0.035 C2 C7 C8 C6 #12 37 37 37 37 0.000 0.000 0.035 C6 C7 C8 C2 #8 37 37 37 37 0.000 0.000 0.035 C7 C8 C9 C13 #19 37 37 37 37 0.000 0.000 0.035 C7 C8 C13 C9 #15 37 37 37 37 0.000 0.000 0.035 C9 C8 C13 C7 #13 37 37 37 37 0.000 0.000 0.035 C8 C9 C10 H5 #32 37 37 37 5 0.000 0.000 0.015 C8 C9 H5 C10 #16 37 37 5 37 0.000 0.000 0.015 C10 C9 H5 C8 #14 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 H6 #33 37 37 37 5 0.000 0.000 0.015 C9 C10 H6 C11 #17 37 37 5 37 0.000 0.000 0.015 C11 C10 H6 C9 #15 37 37 5 37 0.000 0.000 0.015 C10 C11 C12 H7 #34 37 37 37 5 0.000 0.000 0.015 C10 C11 H7 C12 #18 37 37 5 37 0.000 0.000 0.015 C12 C11 H7 C10 #16 37 37 5 37 0.000 0.000 0.015 C11 C12 C13 H8 #35 37 37 37 5 0.000 0.000 0.015 C11 C12 H8 C13 #19 37 37 5 37 0.000 0.000 0.015 C13 C12 H8 C11 #17 37 37 5 37 0.000 0.000 0.015 C1 C13 C8 C12 #18 22 37 37 37 0.000 0.000 0.035 C1 C13 C12 C8 #14 22 37 37 37 0.000 0.000 0.035 C8 C13 C12 C1 #7 37 37 37 22 0.000 0.000 0.035 O1 C15 C14 C16 #22 7 3 22 2 1.095 0.003 0.130 O1 C15 C16 C14 #20 7 3 2 22 -1.121 0.004 0.130 C14 C15 C16 O1 #3 22 3 2 7 1.042 0.003 0.130 CL1 C16 C15 C17 #23 12 2 3 2 -3.025 0.004 0.020 CL1 C16 C17 C15 #21 12 2 2 3 3.268 0.005 0.020 C15 C16 C17 CL1 #1 3 2 2 12 -3.148 0.004 0.020 CL2 C17 C16 C18 #24 12 2 2 3 -3.258 0.005 0.020 CL2 C17 C18 C16 #22 12 2 3 2 3.016 0.004 0.020 C16 C17 C18 CL2 #2 2 2 3 12 -3.139 0.004 0.020 O2 C18 C17 C19 #25 7 3 2 22 1.121 0.004 0.130 O2 C18 C19 C17 #23 7 3 22 2 -1.094 0.003 0.130 C17 C18 C19 O2 #4 2 3 22 7 1.042 0.003 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0462 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C16 #22 C15 #21 O1 12 2 3 7 1 27.374 0.529 0.000 2.500 0.000 CL1 C16 #22 C15 #21 C14 12 2 3 22 1 -151.381 0.574 0.000 2.500 0.000 CL1 C16 #22 C17 #23 CL2 12 2 2 12 0 0.009 0.000 0.000 12.000 0.000 CL1 C16 #22 C17 #23 C18 12 2 2 3 0 -176.219 0.052 0.000 12.000 0.000 CL2 C17 #23 C16 #22 C15 12 2 2 3 0 176.225 0.052 0.000 12.000 0.000 CL2 C17 #23 C18 #24 O2 12 2 3 7 1 -27.378 0.529 0.000 2.500 0.000 CL2 C17 #23 C18 #24 C19 12 2 3 22 1 151.377 0.574 0.000 2.500 0.000 O1 C15 #21 C14 #20 C1 7 3 22 22 0 81.647 0.507 0.000 0.400 0.400 O1 C15 #21 C14 #20 C19 7 3 22 22 0 150.462 0.292 0.000 0.400 0.400 O1 C15 #21 C14 #20 C20 7 3 22 4 0 -68.937 0.370 0.000 0.400 0.400 O1 C15 #21 C16 #22 C17 7 3 2 2 1 -149.123 0.547 0.362 1.978 0.000 O2 C18 #24 C17 #23 C16 7 3 2 2 1 149.130 0.546 0.362 1.978 0.000 O2 C18 #24 C19 #25 C1 7 3 22 22 0 -81.646 0.507 0.000 0.400 0.400 O2 C18 #24 C19 #25 C14 7 3 22 22 0 -150.464 0.292 0.000 0.400 0.400 O2 C18 #24 C19 #25 C21 7 3 22 4 0 68.934 0.370 0.000 0.400 0.400 C1 C2 #8 C3 #9 C4 22 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 C1 C2 #8 C3 #9 H1 22 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 C1 C2 #8 C7 #13 C6 22 37 37 37 0 179.995 0.000 0.000 7.000 0.000 C1 C2 #8 C7 #13 C8 22 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C1 C13 #19 C8 #14 C7 22 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C1 C13 #19 C8 #14 C9 22 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C1 C13 #19 C12 #18 C11 22 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 C1 C13 #19 C12 #18 H8 22 37 37 5 0 0.009 0.000 0.000 7.000 0.000 C1 C14 #20 C15 #21 C16 22 22 3 2 2 -99.569 0.000 0.000 0.000 0.000 C1 C14 #20 C19 #25 C18 22 22 22 3 0 112.247 0.226 0.000 0.000 0.236 C1 C14 #20 C19 #25 C21 22 22 22 4 0 -109.967 0.220 0.000 0.000 0.236 C1 C19 #25 C14 #20 C15 22 22 22 3 0 -112.248 0.226 0.000 0.000 0.236 C1 C19 #25 C14 #20 C20 22 22 22 4 0 109.969 0.220 0.000 0.000 0.236 C1 C19 #25 C18 #24 C17 22 22 3 2 2 99.570 0.000 0.000 0.000 0.000 C2 C1 #7 C13 #19 C8 37 22 37 37 0 0.001 0.000 0.000 0.000 0.000 C2 C1 #7 C13 #19 C12 37 22 37 37 0 179.995 0.000 0.000 0.000 0.000 C2 C1 #7 C14 #20 C15 37 22 22 3 0 -8.858 0.224 0.000 0.000 0.236 C2 C1 #7 C14 #20 C19 37 22 22 22 0 -112.894 0.228 0.000 0.000 0.236 C2 C1 #7 C14 #20 C20 37 22 22 4 0 139.349 0.180 0.000 0.000 0.236 C2 C1 #7 C19 #25 C14 37 22 22 22 0 112.895 0.228 0.000 0.000 0.236 C2 C1 #7 C19 #25 C18 37 22 22 3 0 8.854 0.224 0.000 0.000 0.236 C2 C1 #7 C19 #25 C21 37 22 22 4 0 -139.349 0.180 0.000 0.000 0.236 C2 C3 #9 C4 #10 C5 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C2 C3 #9 C4 #10 H2 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C2 C7 #13 C6 #12 C5 37 37 37 37 0 0.007 0.000 0.000 7.000 0.000 C2 C7 #13 C6 #12 H4 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C2 C7 #13 C8 #14 C9 37 37 37 37 0 179.999 0.000 0.000 7.000 0.000 C2 C7 #13 C8 #14 C13 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C3 C2 #8 C1 #7 C13 37 37 22 37 0 179.998 0.000 0.000 0.000 0.000 C3 C2 #8 C1 #7 C14 37 37 22 22 0 37.320 0.000 0.000 0.000 0.000 C3 C2 #8 C1 #7 C19 37 37 22 22 0 -37.317 0.000 0.000 0.000 0.000 C3 C2 #8 C7 #13 C6 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000 C3 C2 #8 C7 #13 C8 37 37 37 37 0 -179.998 0.000 0.000 7.000 0.000 C3 C4 #10 C5 #11 C6 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C3 C4 #10 C5 #11 H3 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C4 C3 #9 C2 #8 C7 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C4 C5 #11 C6 #12 C7 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C4 C5 #11 C6 #12 H4 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C5 C4 #10 C3 #9 H1 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C5 C6 #12 C7 #13 C8 37 37 37 37 0 179.998 0.000 0.000 7.000 0.000 C6 C5 #11 C4 #10 H2 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C6 C7 #13 C8 #14 C9 37 37 37 37 0 0.007 0.000 0.000 7.000 0.000 C6 C7 #13 C8 #14 C13 37 37 37 37 0 -179.994 0.000 0.000 7.000 0.000 C7 C2 #8 C1 #7 C13 37 37 22 37 0 -0.002 0.000 0.000 0.000 0.000 C7 C2 #8 C1 #7 C14 37 37 22 22 0 -142.681 0.000 0.000 0.000 0.000 C7 C2 #8 C1 #7 C19 37 37 22 22 0 142.683 0.000 0.000 0.000 0.000 C7 C2 #8 C3 #9 H1 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C7 C6 #12 C5 #11 H3 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 C10 37 37 37 37 0 179.996 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 H5 37 37 37 5 0 0.003 0.000 0.000 7.000 0.000 C7 C8 #14 C13 #19 C12 37 37 37 37 0 -179.995 0.000 0.000 7.000 0.000 C8 C7 #13 C6 #12 H4 37 37 37 5 0 -0.011 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 C11 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H6 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C8 C13 #19 C1 #7 C14 37 37 22 22 0 142.803 0.000 0.000 0.000 0.000 C8 C13 #19 C1 #7 C19 37 37 22 22 0 -142.804 0.000 0.000 0.000 0.000 C8 C13 #19 C12 #18 C11 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C8 C13 #19 C12 #18 H8 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C9 C8 #14 C13 #19 C12 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C9 C10 #16 C11 #17 C12 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C9 C10 #16 C11 #17 H7 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C10 C9 #15 C8 #14 C13 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C10 C11 #17 C12 #18 C13 37 37 37 37 0 0.007 0.000 0.000 7.000 0.000 C10 C11 #17 C12 #18 H8 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C11 C10 #16 C9 #15 H5 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C12 C11 #17 C10 #16 H6 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C12 C13 #19 C1 #7 C14 37 37 22 22 0 -37.203 0.000 0.000 0.000 0.000 C12 C13 #19 C1 #7 C19 37 37 22 22 0 37.190 0.000 0.000 0.000 0.000 C13 C1 #7 C14 #20 C15 37 22 22 3 0 -143.287 0.159 0.000 0.000 0.236 C13 C1 #7 C14 #20 C19 37 22 22 22 0 112.677 0.227 0.000 0.000 0.236 C13 C1 #7 C14 #20 C20 37 22 22 4 0 4.920 0.232 0.000 0.000 0.236 C13 C1 #7 C19 #25 C14 37 22 22 22 0 -112.671 0.227 0.000 0.000 0.236 C13 C1 #7 C19 #25 C18 37 22 22 3 0 143.288 0.159 0.000 0.000 0.236 C13 C1 #7 C19 #25 C21 37 22 22 4 0 -4.915 0.232 0.000 0.000 0.236 C13 C8 #14 C9 #15 H5 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C13 C12 #18 C11 #17 H7 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C14 C1 #7 C19 #25 C18 22 22 22 3 0 -104.041 0.197 0.000 0.000 0.236 C14 C1 #7 C19 #25 C21 22 22 22 4 0 107.756 0.213 0.000 0.000 0.236 C14 C15 #21 C16 #22 C17 22 3 2 2 1 32.122 0.707 0.000 2.500 0.000 C14 C19 #25 C18 #24 C17 22 22 3 2 2 30.751 0.000 0.000 0.000 0.000 C15 C14 #20 C1 #7 C19 3 22 22 22 0 104.035 0.197 0.000 0.000 0.236 C15 C14 #20 C19 #25 C18 3 22 22 3 0 0.000 0.236 0.000 0.000 0.236 C15 C14 #20 C19 #25 C21 3 22 22 4 0 137.785 0.188 0.000 0.000 0.236 C15 C16 #22 C17 #23 C18 3 2 2 3 0 -0.002 0.000 0.000 12.000 0.000 C16 C15 #21 C14 #20 C19 2 3 22 22 2 -30.754 0.000 0.000 0.000 0.000 C16 C15 #21 C14 #20 C20 2 3 22 4 2 109.847 0.000 0.000 0.000 0.000 C16 C17 #23 C18 #24 C19 2 2 3 22 1 -32.115 0.707 0.000 2.500 0.000 C17 C18 #24 C19 #25 C21 2 3 22 4 2 -109.851 0.000 0.000 0.000 0.000 C18 C19 #25 C14 #20 C20 3 22 22 4 0 -137.784 0.188 0.000 0.000 0.236 C19 C1 #7 C14 #20 C20 22 22 22 4 0 -107.757 0.213 0.000 0.000 0.236 C20 C14 #20 C19 #25 C21 4 22 22 4 0 0.001 0.236 0.000 0.000 0.236 H1 C3 #9 C4 #10 H2 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 H2 C4 #10 C5 #11 H3 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H3 C5 #11 C6 #12 H4 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 H5 C9 #15 C10 #16 H6 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H6 C10 #16 C11 #17 H7 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H7 C11 #17 C12 #18 H8 5 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 12.2145 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -23.998 42.795 103.538 -60.743 -66.793 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL2 #2 CL1 #1 3.252 1.808 4.247 -2.439 1.478 4.089 0.276 O1 #3 CL1 #1 3.020 1.034 2.264 -1.231 6.474 3.845 0.128 O2 #4 CL2 #2 3.020 1.034 2.265 -1.231 6.475 3.845 0.128 N1 #5 O2 #4 3.830 -0.067 0.048 -0.115 27.177 3.717 0.070 N2 #6 O1 #3 3.830 -0.067 0.048 -0.115 27.177 3.717 0.070 N2 #6 N1 #5 3.968 -0.071 0.056 -0.127 25.651 3.890 0.072 C1 #7 O1 #3 3.284 0.041 0.367 -0.326 -2.725 3.776 0.066 C1 #7 O2 #4 3.284 0.041 0.367 -0.326 -2.725 3.776 0.066 C1 #7 N1 #5 3.620 -0.041 0.200 -0.241 -2.419 3.938 0.070 C1 #7 N2 #6 3.620 -0.041 0.200 -0.241 -2.419 3.938 0.070 C2 #8 O1 #3 3.489 -0.003 0.255 -0.258 1.711 3.916 0.061 C2 #8 O2 #4 3.489 -0.003 0.255 -0.258 1.711 3.916 0.061 C3 #9 CL1 #1 5.042 -0.065 0.010 -0.075 1.370 4.142 0.136 C3 #9 CL2 #2 5.042 -0.065 0.010 -0.075 1.370 4.142 0.136 C3 #9 O1 #3 3.475 0.003 0.269 -0.265 8.056 3.916 0.061 C3 #9 O2 #4 3.475 0.003 0.269 -0.265 8.056 3.916 0.061 C4 #10 C1 #7 3.916 -0.061 0.118 -0.179 -0.603 4.095 0.067 C5 #11 C1 #7 4.335 -0.060 0.032 -0.092 -0.727 4.095 0.067 C5 #11 C2 #8 2.821 3.611 5.355 -1.745 0.416 4.193 0.068 C6 #12 C1 #7 3.745 -0.035 0.205 -0.240 -0.630 4.095 0.067 C6 #12 C3 #9 2.797 3.933 5.777 -1.844 1.968 4.193 0.068 C7 #13 C4 #10 2.778 4.197 6.121 -1.924 0.000 4.193 0.068 C8 #14 C3 #9 3.596 0.079 0.447 -0.368 0.000 4.193 0.068 C8 #14 C4 #10 4.160 -0.068 0.075 -0.143 0.000 4.193 0.068 C8 #14 C5 #11 3.754 -0.010 0.269 -0.279 0.000 4.193 0.068 C9 #15 C1 #7 3.747 -0.035 0.204 -0.239 -0.630 4.095 0.067 C9 #15 C2 #8 3.672 0.028 0.350 -0.322 0.321 4.193 0.068 C9 #15 C5 #11 4.543 -0.056 0.024 -0.080 1.627 4.193 0.068 C9 #15 C6 #12 3.165 0.971 1.810 -0.839 1.743 4.193 0.068 C10 #16 C1 #7 4.335 -0.060 0.032 -0.092 -0.727 4.095 0.067 C10 #16 C2 #8 4.681 -0.050 0.016 -0.066 0.337 4.193 0.068 C10 #16 C6 #12 4.543 -0.056 0.024 -0.080 1.627 4.193 0.068 C10 #16 C7 #13 3.757 -0.011 0.266 -0.277 0.000 4.193 0.068 C11 #17 N1 #5 4.649 -0.044 0.011 -0.055 5.905 4.055 0.068 C11 #17 N2 #6 4.649 -0.044 0.011 -0.055 5.905 4.055 0.068 C11 #17 C1 #7 3.915 -0.061 0.118 -0.180 -0.603 4.095 0.067 C11 #17 C2 #8 4.707 -0.048 0.015 -0.064 0.335 4.193 0.068 C11 #17 C7 #13 4.161 -0.068 0.075 -0.143 0.000 4.193 0.068 C11 #17 C8 #14 2.780 4.161 6.075 -1.913 0.000 4.193 0.068 C12 #18 N1 #5 3.548 0.030 0.354 -0.324 7.712 4.055 0.068 C12 #18 N2 #6 3.548 0.030 0.354 -0.324 7.712 4.055 0.068 C12 #18 C2 #8 3.748 -0.008 0.274 -0.282 0.315 4.193 0.068 C12 #18 C7 #13 3.594 0.080 0.450 -0.369 0.000 4.193 0.068 C12 #18 C9 #15 2.797 3.936 5.780 -1.845 1.969 4.193 0.068 C13 #19 O1 #3 4.430 -0.042 0.012 -0.054 1.352 3.916 0.061 C13 #19 O2 #4 4.430 -0.042 0.012 -0.054 1.352 3.916 0.061 C13 #19 N1 #5 3.822 -0.056 0.143 -0.200 1.529 4.055 0.068 C13 #19 N2 #6 3.822 -0.056 0.143 -0.200 1.529 4.055 0.068 C13 #19 C3 #9 3.748 -0.008 0.274 -0.282 0.315 4.193 0.068 C13 #19 C4 #10 4.704 -0.049 0.015 -0.064 0.335 4.193 0.068 C13 #19 C5 #11 4.676 -0.050 0.016 -0.066 0.337 4.193 0.068 C13 #19 C6 #12 3.664 0.032 0.359 -0.326 0.322 4.193 0.068 C13 #19 C10 #16 2.818 3.647 5.403 -1.756 0.417 4.193 0.068 C14 #20 CL1 #1 4.022 -0.137 0.143 -0.280 -0.899 4.038 0.136 C14 #20 CL2 #2 4.601 -0.091 0.025 -0.116 -1.050 4.038 0.136 C14 #20 O2 #4 3.644 -0.063 0.103 -0.166 -4.035 3.776 0.066 C14 #20 N1 #5 3.582 -0.031 0.228 -0.258 -4.011 3.938 0.070 C14 #20 C3 #9 3.399 0.193 0.642 -0.449 -1.137 4.095 0.067 C14 #20 C7 #13 3.752 -0.037 0.200 -0.237 0.000 4.095 0.067 C14 #20 C8 #14 3.752 -0.037 0.200 -0.237 0.000 4.095 0.067 C14 #20 C12 #18 3.389 0.207 0.664 -0.458 -1.141 4.095 0.067 C15 #21 CL2 #2 4.083 -0.135 0.118 -0.254 -4.687 4.038 0.136 C15 #21 O2 #4 3.971 -0.060 0.034 -0.094 -26.155 3.776 0.066 C15 #21 N2 #6 3.434 0.038 0.378 -0.340 -22.126 3.938 0.070 C15 #21 C2 #8 3.140 0.770 1.518 -0.748 -1.388 4.095 0.067 C15 #21 C3 #9 3.249 0.456 1.057 -0.600 -8.388 4.095 0.067 C15 #21 C4 #10 4.532 -0.051 0.018 -0.069 -6.040 4.095 0.067 C15 #21 C7 #13 4.385 -0.058 0.028 -0.086 0.000 4.095 0.067 C15 #21 C13 #19 3.958 -0.064 0.103 -0.167 -1.105 4.095 0.067 C16 #22 O2 #4 3.526 -0.016 0.225 -0.241 -6.129 3.916 0.061 C16 #22 N2 #6 4.382 -0.057 0.025 -0.082 -6.444 4.055 0.068 C16 #22 C1 #7 3.545 0.053 0.396 -0.342 0.685 4.095 0.067 C16 #22 C2 #8 3.986 -0.060 0.128 -0.189 -0.406 4.193 0.068 C16 #22 C3 #9 3.756 -0.011 0.267 -0.278 -2.021 4.193 0.068 C17 #23 O1 #3 3.526 -0.016 0.225 -0.241 -6.129 3.916 0.061 C17 #23 N1 #5 4.382 -0.057 0.025 -0.082 -6.444 4.055 0.068 C17 #23 C1 #7 3.545 0.053 0.396 -0.342 0.685 4.095 0.067 C17 #23 C2 #8 3.986 -0.060 0.128 -0.189 -0.406 4.193 0.068 C17 #23 C3 #9 3.756 -0.011 0.267 -0.278 -2.021 4.193 0.068 C17 #23 C14 #20 2.897 2.108 3.360 -1.252 1.370 4.095 0.067 C18 #24 CL1 #1 4.083 -0.135 0.118 -0.254 -4.687 4.038 0.136 C18 #24 O1 #3 3.971 -0.060 0.034 -0.094 -26.155 3.776 0.066 C18 #24 N1 #5 3.434 0.038 0.378 -0.340 -22.126 3.938 0.070 C18 #24 C2 #8 3.140 0.770 1.518 -0.748 -1.388 4.095 0.067 C18 #24 C3 #9 3.249 0.457 1.057 -0.600 -8.388 4.095 0.067 C18 #24 C4 #10 4.532 -0.051 0.018 -0.069 -6.040 4.095 0.067 C18 #24 C7 #13 4.385 -0.058 0.028 -0.086 0.000 4.095 0.067 C18 #24 C13 #19 3.958 -0.064 0.103 -0.167 -1.105 4.095 0.067 C18 #24 C15 #21 2.839 1.970 3.182 -1.212 26.615 3.984 0.068 C19 #25 CL1 #1 4.601 -0.091 0.025 -0.116 -1.050 4.038 0.136 C19 #25 CL2 #2 4.022 -0.137 0.143 -0.280 -0.899 4.038 0.136 C19 #25 O1 #3 3.644 -0.063 0.103 -0.166 -4.035 3.776 0.066 C19 #25 N2 #6 3.582 -0.031 0.228 -0.258 -4.011 3.938 0.070 C19 #25 C3 #9 3.399 0.193 0.642 -0.449 -1.137 4.095 0.067 C19 #25 C7 #13 3.752 -0.037 0.200 -0.237 0.000 4.095 0.067 C19 #25 C8 #14 3.752 -0.037 0.200 -0.237 0.000 4.095 0.067 C19 #25 C12 #18 3.389 0.206 0.664 -0.458 -1.141 4.095 0.067 C19 #25 C16 #22 2.897 2.108 3.360 -1.252 1.370 4.095 0.067 C20 #26 CL1 #1 4.650 -0.095 0.028 -0.124 -4.472 4.122 0.137 C20 #26 O1 #3 2.982 0.712 1.403 -0.691 -21.169 3.889 0.062 C20 #26 N1 #5 3.595 -0.004 0.285 -0.289 -22.948 4.032 0.068 C20 #26 C2 #8 3.892 -0.050 0.164 -0.214 -0.914 4.174 0.068 C20 #26 C3 #9 4.751 -0.045 0.012 -0.058 -4.690 4.174 0.068 C20 #26 C7 #13 4.685 -0.048 0.015 -0.063 0.000 4.174 0.068 C20 #26 C8 #14 4.318 -0.065 0.044 -0.108 0.000 4.174 0.068 C20 #26 C11 #17 4.490 -0.058 0.026 -0.084 -4.960 4.174 0.068 C20 #26 C12 #18 3.213 0.738 1.476 -0.739 -6.902 4.174 0.068 C20 #26 C13 #19 3.088 1.257 2.209 -0.952 -1.148 4.174 0.068 C20 #26 C16 #22 3.451 0.214 0.681 -0.467 4.966 4.174 0.068 C20 #26 C17 #23 3.977 -0.061 0.125 -0.186 5.757 4.174 0.068 C20 #26 C18 #24 3.761 -0.043 0.183 -0.226 16.415 4.073 0.067 C21 #27 CL2 #2 4.650 -0.095 0.028 -0.124 -4.472 4.122 0.137 C21 #27 O2 #4 2.982 0.712 1.403 -0.691 -21.168 3.889 0.062 C21 #27 N2 #6 3.595 -0.004 0.285 -0.289 -22.948 4.032 0.068 C21 #27 C2 #8 3.892 -0.050 0.164 -0.214 -0.914 4.174 0.068 C21 #27 C3 #9 4.751 -0.045 0.012 -0.058 -4.690 4.174 0.068 C21 #27 C7 #13 4.685 -0.048 0.015 -0.063 0.000 4.174 0.068 C21 #27 C8 #14 4.318 -0.065 0.044 -0.108 0.000 4.174 0.068 C21 #27 C11 #17 4.490 -0.058 0.026 -0.084 -4.960 4.174 0.068 C21 #27 C12 #18 3.213 0.738 1.476 -0.739 -6.902 4.174 0.068 C21 #27 C13 #19 3.088 1.256 2.208 -0.952 -1.148 4.174 0.068 C21 #27 C15 #21 3.761 -0.043 0.183 -0.226 16.416 4.073 0.067 C21 #27 C16 #22 3.977 -0.061 0.125 -0.186 5.756 4.174 0.068 C21 #27 C17 #23 3.451 0.214 0.680 -0.467 4.966 4.174 0.068 C21 #27 C20 #26 2.918 2.306 3.632 -1.326 17.151 4.154 0.068 H1 #28 CL1 #1 4.116 -0.040 0.014 -0.053 -1.674 3.713 0.053 H1 #28 CL2 #2 4.116 -0.040 0.014 -0.053 -1.674 3.713 0.053 H1 #28 O1 #3 3.135 -0.033 0.064 -0.097 -8.914 3.280 0.036 H1 #28 O2 #4 3.135 -0.033 0.064 -0.097 -8.914 3.280 0.036 H1 #28 C1 #7 3.020 0.077 0.259 -0.182 0.779 3.633 0.027 H1 #28 C5 #11 3.381 -0.001 0.103 -0.104 -1.633 3.793 0.025 H1 #28 C6 #12 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H1 #28 C7 #13 3.409 -0.006 0.093 -0.099 0.000 3.793 0.025 H1 #28 C14 #20 3.305 -0.012 0.090 -0.102 1.559 3.633 0.027 H1 #28 C15 #21 2.796 0.301 0.601 -0.300 9.726 3.633 0.027 H1 #28 C16 #22 2.938 0.244 0.501 -0.257 2.574 3.793 0.025 H1 #28 C17 #23 2.938 0.244 0.501 -0.257 2.574 3.793 0.025 H1 #28 C18 #24 2.796 0.301 0.601 -0.300 9.726 3.633 0.027 H1 #28 C19 #25 3.305 -0.012 0.090 -0.102 1.559 3.633 0.027 H2 #29 C2 #8 3.413 -0.006 0.092 -0.098 -0.345 3.793 0.025 H2 #29 C6 #12 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H2 #29 C7 #13 3.866 -0.024 0.019 -0.043 0.000 3.793 0.025 H2 #29 H1 #28 2.427 0.087 0.247 -0.160 2.262 2.970 0.022 H3 #30 C2 #8 3.908 -0.024 0.017 -0.040 -0.403 3.793 0.025 H3 #30 C3 #9 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H3 #30 C7 #13 3.412 -0.006 0.092 -0.098 0.000 3.793 0.025 H3 #30 H2 #29 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 H4 #31 C2 #8 3.434 -0.009 0.085 -0.094 -0.343 3.793 0.025 H4 #31 C3 #9 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H4 #31 C4 #10 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H4 #31 C8 #14 2.843 0.385 0.702 -0.317 0.000 3.793 0.025 H4 #31 C9 #15 2.966 0.212 0.454 -0.242 -2.478 3.793 0.025 H4 #31 H3 #30 2.473 0.058 0.199 -0.142 2.221 2.970 0.022 H5 #32 C6 #12 2.969 0.208 0.448 -0.240 -2.475 3.793 0.025 H5 #32 C7 #13 2.851 0.372 0.684 -0.312 0.000 3.793 0.025 H5 #32 C11 #17 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H5 #32 C12 #18 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H5 #32 C13 #19 3.431 -0.009 0.086 -0.094 -0.343 3.793 0.025 H5 #32 H4 #31 2.410 0.099 0.267 -0.168 3.037 2.970 0.022 H6 #33 C8 #14 3.414 -0.006 0.091 -0.098 0.000 3.793 0.025 H6 #33 C12 #18 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H6 #33 C13 #19 3.905 -0.024 0.017 -0.041 -0.403 3.793 0.025 H6 #33 H5 #32 2.474 0.057 0.198 -0.141 2.220 2.970 0.022 H7 #34 C8 #14 3.869 -0.024 0.019 -0.043 0.000 3.793 0.025 H7 #34 C9 #15 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H7 #34 C13 #19 3.411 -0.006 0.092 -0.098 -0.345 3.793 0.025 H7 #34 H6 #33 2.478 0.055 0.195 -0.140 2.216 2.970 0.022 H8 #35 N1 #5 2.889 0.139 0.371 -0.232 -9.443 3.563 0.030 H8 #35 N2 #6 2.889 0.139 0.371 -0.232 -9.443 3.563 0.030 H8 #35 C1 #7 3.009 0.084 0.271 -0.187 0.782 3.633 0.027 H8 #35 C8 #14 3.410 -0.006 0.092 -0.098 0.000 3.793 0.025 H8 #35 C9 #15 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H8 #35 C10 #16 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025 H8 #35 C14 #20 3.280 -0.008 0.098 -0.107 1.571 3.633 0.027 H8 #35 C19 #25 3.280 -0.008 0.098 -0.107 1.571 3.633 0.027 H8 #35 C20 #26 2.776 0.483 0.842 -0.359 7.969 3.763 0.025 H8 #35 C21 #27 2.776 0.483 0.842 -0.359 7.969 3.763 0.025 H8 #35 H7 #34 2.434 0.082 0.239 -0.157 2.256 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-ISOPROPYL-7-METHYL-6,8-DIOXO-2-THIA-3,7-DIAZABICYCLO(3.3. 981051419 New Structure Name/Conformational Index: SALVEG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 2 PI electrons PI PAIR ON SP2-N 6 SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O O1 #2 O=S O2 #3 O=CN O3 #4 O=CN N1 #5 NR N2 #6 NC=O C1 #7 C=ON C2 #8 CR C3 #9 CR C4 #10 CR C5 #11 C=ON C6 #12 CR C7 #13 CR C8 #14 CR C9 #15 CR H1 #16 HNR H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 O1 #2 7 O2 #3 7 O3 #4 7 N1 #5 8 N2 #6 10 C1 #7 3 C2 #8 1 C3 #9 1 C4 #10 1 C5 #11 3 C6 #12 1 C7 #13 1 C8 #14 1 C9 #15 1 H1 #16 23 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.369 O1 #2 -0.500 O2 #3 -0.570 O3 #4 -0.570 N1 #5 -0.692 N2 #6 -0.420 C1 #7 0.569 C2 #8 0.061 C3 #9 0.270 C4 #10 0.255 C5 #11 0.569 C6 #12 0.300 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.360 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -65.30961 Bond Stretching 1.32494 Angle Bending 8.55700 Out-of-Plane Bending 0.13881 Stretch-Bend 0.07520 Bond Torsion Rotatable Bonds -7.49258 Ring Bonds 9.30358 Total Torsion 1.81101 Nonbonded vdW Repulsion 39.49580 vdW Attraction -28.20138 Net vdW 11.29442 Electrostatic -88.51099 RMS gradient = 2.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 17 7 0 1.498 1.500 -0.002 0.003 8.770 S1 #1 N1 #5 17 8 0 1.672 1.663 0.009 0.024 3.901 S1 #1 C4 #10 17 1 0 1.821 1.813 0.008 0.013 2.841 O2 #3 C1 #7 7 3 0 1.222 1.222 0.000 0.000 12.950 O3 #4 C5 #11 7 3 0 1.222 1.222 0.000 0.000 12.950 N1 #5 C3 #9 8 1 0 1.468 1.451 0.017 0.097 5.084 N1 #5 H1 #16 8 23 0 1.021 1.019 0.002 0.001 6.490 N2 #6 C1 #7 10 3 0 1.365 1.369 -0.004 0.006 5.829 N2 #6 C5 #11 10 3 0 1.364 1.369 -0.005 0.009 5.829 N2 #6 C6 #12 10 1 0 1.444 1.436 0.008 0.021 4.664 C1 #7 C2 #8 3 1 0 1.511 1.492 0.019 0.110 4.190 C2 #8 C3 #9 1 1 0 1.526 1.508 0.018 0.093 4.258 C2 #8 C4 #10 1 1 0 1.524 1.508 0.016 0.077 4.258 C2 #8 H2 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #9 C7 #13 1 1 0 1.546 1.508 0.038 0.406 4.258 C3 #9 H3 #18 1 5 0 1.101 1.093 0.008 0.019 4.766 C4 #10 C5 #11 1 3 0 1.499 1.492 0.007 0.014 4.190 C4 #10 H4 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #12 H5 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #12 H6 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #12 H7 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #13 C8 #14 1 1 0 1.534 1.508 0.026 0.190 4.258 C7 #13 C9 #15 1 1 0 1.536 1.508 0.028 0.221 4.258 C7 #13 H8 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #14 H9 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #14 H10 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #14 H11 #26 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #15 H12 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #15 H13 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #15 H14 #29 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.3249 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 N1 7 17 8 0 110.379 113.808 -3.429 0.380 1.438 O1 S1 #1 C4 7 17 1 0 107.632 107.104 0.528 0.009 1.408 N1 S1 #1 C4 8 17 1 0 91.440 91.498 -0.058 0.000 1.661 S1 N1 #5 C3 17 8 1 0 114.441 117.478 -3.037 0.226 1.096 S1 N1 #5 H1 17 8 23 0 113.479 116.842 -3.363 0.164 0.647 C3 N1 #5 H1 1 8 23 0 109.186 109.062 0.124 0.000 0.763 C1 N2 #6 C5 3 10 3 0 112.729 120.274 -7.545 0.931 0.709 C1 N2 #6 C6 3 10 1 0 123.331 119.600 3.731 0.244 0.821 C5 N2 #6 C6 3 10 1 0 123.843 119.600 4.243 0.314 0.821 O2 C1 #7 N2 7 3 10 0 125.489 127.152 -1.663 0.056 0.907 O2 C1 #7 C2 7 3 1 0 125.227 124.410 0.817 0.014 0.938 N2 C1 #7 C2 10 3 1 0 109.117 112.735 -3.618 0.289 0.984 C1 C2 #8 C3 3 1 1 0 117.156 107.517 9.639 1.476 0.777 C1 C2 #8 C4 3 1 1 0 103.095 107.517 -4.422 0.343 0.777 C1 C2 #8 H2 3 1 5 0 107.135 108.385 -1.250 0.022 0.650 C3 C2 #8 C4 1 1 1 0 107.421 109.608 -2.187 0.091 0.851 C3 C2 #8 H2 1 1 5 0 111.460 110.549 0.911 0.012 0.636 C4 C2 #8 H2 1 1 5 0 110.184 110.549 -0.365 0.002 0.636 N1 C3 #9 C2 8 1 1 0 104.048 108.290 -4.242 0.316 0.777 N1 C3 #9 C7 8 1 1 0 113.496 108.290 5.206 0.445 0.777 N1 C3 #9 H3 8 1 5 0 106.909 110.297 -3.388 0.168 0.653 C2 C3 #9 C7 1 1 1 0 117.390 109.608 7.782 1.069 0.851 C2 C3 #9 H3 1 1 5 0 107.099 110.549 -3.450 0.170 0.636 C7 C3 #9 H3 1 1 5 0 107.314 110.549 -3.235 0.149 0.636 S1 C4 #10 C2 17 1 1 0 108.588 108.578 0.010 0.000 1.089 S1 C4 #10 C5 17 1 3 0 108.696 108.602 0.094 0.000 1.092 S1 C4 #10 H4 17 1 5 0 110.493 107.944 2.549 0.089 0.634 C2 C4 #10 C5 1 1 3 0 104.739 107.517 -2.778 0.134 0.777 C2 C4 #10 H4 1 1 5 0 112.709 110.549 2.160 0.064 0.636 C5 C4 #10 H4 3 1 5 0 111.384 108.385 2.999 0.125 0.650 O3 C5 #11 N2 7 3 10 0 126.301 127.152 -0.851 0.014 0.907 O3 C5 #11 C4 7 3 1 0 125.201 124.410 0.791 0.013 0.938 N2 C5 #11 C4 10 3 1 0 108.484 112.735 -4.251 0.401 0.984 N2 C6 #12 H5 10 1 5 0 110.648 107.646 3.002 0.143 0.740 N2 C6 #12 H6 10 1 5 0 108.247 107.646 0.601 0.006 0.740 N2 C6 #12 H7 10 1 5 0 109.908 107.646 2.262 0.082 0.740 H5 C6 #12 H6 5 1 5 0 109.222 108.836 0.386 0.002 0.516 H5 C6 #12 H7 5 1 5 0 110.031 108.836 1.195 0.016 0.516 H6 C6 #12 H7 5 1 5 0 108.739 108.836 -0.097 0.000 0.516 C3 C7 #13 C8 1 1 1 0 111.150 109.608 1.542 0.044 0.851 C3 C7 #13 C9 1 1 1 0 111.902 109.608 2.294 0.097 0.851 C3 C7 #13 H8 1 1 5 0 109.797 110.549 -0.752 0.008 0.636 C8 C7 #13 C9 1 1 1 0 108.546 109.608 -1.062 0.021 0.851 C8 C7 #13 H8 1 1 5 0 108.433 110.549 -2.116 0.063 0.636 C9 C7 #13 H8 1 1 5 0 106.859 110.549 -3.690 0.195 0.636 C7 C8 #14 H9 1 1 5 0 110.704 110.549 0.155 0.000 0.636 C7 C8 #14 H10 1 1 5 0 111.897 110.549 1.348 0.025 0.636 C7 C8 #14 H11 1 1 5 0 111.090 110.549 0.541 0.004 0.636 H9 C8 #14 H10 5 1 5 0 107.220 108.836 -1.616 0.030 0.516 H9 C8 #14 H11 5 1 5 0 107.868 108.836 -0.968 0.011 0.516 H10 C8 #14 H11 5 1 5 0 107.880 108.836 -0.956 0.010 0.516 C7 C9 #15 H12 1 1 5 0 110.756 110.549 0.207 0.001 0.636 C7 C9 #15 H13 1 1 5 0 111.259 110.549 0.710 0.007 0.636 C7 C9 #15 H14 1 1 5 0 111.436 110.549 0.887 0.011 0.636 H12 C9 #15 H13 5 1 5 0 107.942 108.836 -0.894 0.009 0.516 H12 C9 #15 H14 5 1 5 0 107.012 108.836 -1.824 0.038 0.516 H13 C9 #15 H14 5 1 5 0 108.263 108.836 -0.573 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 8.5570 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 N1 7 17 8 0 110.379 -3.429 -0.002 0.005 0.300 N1 S1 #1 O1 8 17 7 0 110.379 -3.429 0.009 -0.024 0.300 O1 S1 #1 C4 7 17 1 0 107.632 0.528 -0.002 -0.001 0.300 C4 S1 #1 O1 1 17 7 0 107.632 0.528 0.008 0.003 0.300 N1 S1 #1 C4 8 17 1 0 91.440 -0.058 0.009 0.000 0.300 C4 S1 #1 N1 1 17 8 0 91.440 -0.058 0.008 0.000 0.300 S1 N1 #5 C3 17 8 1 0 114.441 -3.037 0.009 -0.036 0.500 C3 N1 #5 S1 1 8 17 0 114.441 -3.037 0.017 -0.038 0.300 S1 N1 #5 H1 17 8 23 0 113.479 -3.363 0.009 -0.028 0.350 H1 N1 #5 S1 23 8 17 0 113.479 -3.363 0.002 -0.001 0.050 C3 N1 #5 H1 1 8 23 0 109.186 0.124 0.017 0.002 0.309 H1 N1 #5 C3 23 8 1 0 109.186 0.124 0.002 0.000 0.135 C1 N2 #6 C5 3 10 3 0 112.729 -7.545 -0.004 -0.015 -0.219 C5 N2 #6 C1 3 10 3 0 112.729 -7.545 -0.005 -0.020 -0.219 C1 N2 #6 C6 3 10 1 0 123.331 3.731 -0.004 -0.012 0.340 C6 N2 #6 C1 1 10 3 0 123.331 3.731 0.008 -0.002 -0.021 C5 N2 #6 C6 3 10 1 0 123.843 4.243 -0.005 -0.017 0.340 C6 N2 #6 C5 1 10 3 0 123.843 4.243 0.008 -0.002 -0.021 O2 C1 #7 N2 7 3 10 0 125.489 -1.663 0.000 0.001 0.771 N2 C1 #7 O2 10 3 7 0 125.489 -1.663 -0.004 0.006 0.353 O2 C1 #7 C2 7 3 1 0 125.227 0.817 0.000 -0.001 0.856 C2 C1 #7 O2 1 3 7 0 125.227 0.817 0.019 0.006 0.154 N2 C1 #7 C2 10 3 1 0 109.117 -3.618 -0.004 0.025 0.732 C2 C1 #7 N2 1 3 10 0 109.117 -3.618 0.019 -0.039 0.223 C1 C2 #8 C3 3 1 1 0 117.156 9.639 0.019 0.043 0.092 C3 C2 #8 C1 1 1 3 0 117.156 9.639 0.018 0.091 0.211 C1 C2 #8 C4 3 1 1 0 103.095 -4.422 0.019 -0.020 0.092 C4 C2 #8 C1 1 1 3 0 103.095 -4.422 0.016 -0.038 0.211 C1 C2 #8 H2 3 1 5 0 107.135 -1.250 0.019 -0.010 0.157 H2 C2 #8 C1 5 1 3 0 107.135 -1.250 0.004 -0.001 0.115 C3 C2 #8 C4 1 1 1 0 107.421 -2.187 0.018 -0.020 0.206 C4 C2 #8 C3 1 1 1 0 107.421 -2.187 0.016 -0.018 0.206 C3 C2 #8 H2 1 1 5 0 111.460 0.911 0.018 0.009 0.227 H2 C2 #8 C3 5 1 1 0 111.460 0.911 0.004 0.001 0.070 C4 C2 #8 H2 1 1 5 0 110.184 -0.365 0.016 -0.003 0.227 H2 C2 #8 C4 5 1 1 0 110.184 -0.365 0.004 0.000 0.070 N1 C3 #9 C2 8 1 1 0 104.048 -4.242 0.017 -0.050 0.282 C2 C3 #9 N1 1 1 8 0 104.048 -4.242 0.018 -0.026 0.136 N1 C3 #9 C7 8 1 1 0 113.496 5.206 0.017 0.061 0.282 C7 C3 #9 N1 1 1 8 0 113.496 5.206 0.038 0.067 0.136 N1 C3 #9 H3 8 1 5 0 106.909 -3.388 0.017 -0.050 0.358 H3 C3 #9 N1 5 1 8 0 106.909 -3.388 0.008 -0.002 0.027 C2 C3 #9 C7 1 1 1 0 117.390 7.782 0.018 0.072 0.206 C7 C3 #9 C2 1 1 1 0 117.390 7.782 0.038 0.152 0.206 C2 C3 #9 H3 1 1 5 0 107.099 -3.450 0.018 -0.035 0.227 H3 C3 #9 C2 5 1 1 0 107.099 -3.450 0.008 -0.005 0.070 C7 C3 #9 H3 1 1 5 0 107.314 -3.235 0.038 -0.070 0.227 H3 C3 #9 C7 5 1 1 0 107.314 -3.235 0.008 -0.004 0.070 S1 C4 #10 C2 17 1 1 0 108.588 0.010 0.008 0.000 0.500 C2 C4 #10 S1 1 1 17 0 108.588 0.010 0.016 0.000 0.300 S1 C4 #10 C5 17 1 3 0 108.696 0.094 0.008 0.001 0.500 C5 C4 #10 S1 3 1 17 0 108.696 0.094 0.007 0.000 0.300 S1 C4 #10 H4 17 1 5 0 110.493 2.549 0.008 0.018 0.350 H4 C4 #10 S1 5 1 17 0 110.493 2.549 0.000 0.000 0.050 C2 C4 #10 C5 1 1 3 0 104.739 -2.778 0.016 -0.024 0.211 C5 C4 #10 C2 3 1 1 0 104.739 -2.778 0.007 -0.004 0.092 C2 C4 #10 H4 1 1 5 0 112.709 2.160 0.016 0.020 0.227 H4 C4 #10 C2 5 1 1 0 112.709 2.160 0.000 0.000 0.070 C5 C4 #10 H4 3 1 5 0 111.384 2.999 0.007 0.008 0.157 H4 C4 #10 C5 5 1 3 0 111.384 2.999 0.000 0.000 0.115 O3 C5 #11 N2 7 3 10 0 126.301 -0.851 0.000 0.000 0.771 N2 C5 #11 O3 10 3 7 0 126.301 -0.851 -0.005 0.004 0.353 O3 C5 #11 C4 7 3 1 0 125.201 0.791 0.000 0.000 0.856 C4 C5 #11 O3 1 3 7 0 125.201 0.791 0.007 0.002 0.154 N2 C5 #11 C4 10 3 1 0 108.484 -4.251 -0.005 0.037 0.732 C4 C5 #11 N2 1 3 10 0 108.484 -4.251 0.007 -0.017 0.223 N2 C6 #12 H5 10 1 5 0 110.648 3.002 0.008 0.016 0.261 H5 C6 #12 N2 5 1 10 0 110.648 3.002 0.000 0.000 0.043 N2 C6 #12 H6 10 1 5 0 108.247 0.601 0.008 0.003 0.261 H6 C6 #12 N2 5 1 10 0 108.247 0.601 0.001 0.000 0.043 N2 C6 #12 H7 10 1 5 0 109.908 2.262 0.008 0.012 0.261 H7 C6 #12 N2 5 1 10 0 109.908 2.262 0.001 0.000 0.043 H5 C6 #12 H6 5 1 5 0 109.222 0.386 0.000 0.000 0.115 H6 C6 #12 H5 5 1 5 0 109.222 0.386 0.001 0.000 0.115 H5 C6 #12 H7 5 1 5 0 110.031 1.195 0.000 0.000 0.115 H7 C6 #12 H5 5 1 5 0 110.031 1.195 0.001 0.000 0.115 H6 C6 #12 H7 5 1 5 0 108.739 -0.097 0.001 0.000 0.115 H7 C6 #12 H6 5 1 5 0 108.739 -0.097 0.001 0.000 0.115 C3 C7 #13 C8 1 1 1 0 111.150 1.542 0.038 0.030 0.206 C8 C7 #13 C3 1 1 1 0 111.150 1.542 0.026 0.020 0.206 C3 C7 #13 C9 1 1 1 0 111.902 2.294 0.038 0.045 0.206 C9 C7 #13 C3 1 1 1 0 111.902 2.294 0.028 0.033 0.206 C3 C7 #13 H8 1 1 5 0 109.797 -0.752 0.038 -0.016 0.227 H8 C7 #13 C3 5 1 1 0 109.797 -0.752 0.003 0.000 0.070 C8 C7 #13 C9 1 1 1 0 108.546 -1.062 0.026 -0.014 0.206 C9 C7 #13 C8 1 1 1 0 108.546 -1.062 0.028 -0.015 0.206 C8 C7 #13 H8 1 1 5 0 108.433 -2.116 0.026 -0.031 0.227 H8 C7 #13 C8 5 1 1 0 108.433 -2.116 0.003 -0.001 0.070 C9 C7 #13 H8 1 1 5 0 106.859 -3.690 0.028 -0.058 0.227 H8 C7 #13 C9 5 1 1 0 106.859 -3.690 0.003 -0.002 0.070 C7 C8 #14 H9 1 1 5 0 110.704 0.155 0.026 0.002 0.227 H9 C8 #14 C7 5 1 1 0 110.704 0.155 0.003 0.000 0.070 C7 C8 #14 H10 1 1 5 0 111.897 1.348 0.026 0.020 0.227 H10 C8 #14 C7 5 1 1 0 111.897 1.348 0.000 0.000 0.070 C7 C8 #14 H11 1 1 5 0 111.090 0.541 0.026 0.008 0.227 H11 C8 #14 C7 5 1 1 0 111.090 0.541 0.003 0.000 0.070 H9 C8 #14 H10 5 1 5 0 107.220 -1.616 0.003 -0.001 0.115 H10 C8 #14 H9 5 1 5 0 107.220 -1.616 0.000 0.000 0.115 H9 C8 #14 H11 5 1 5 0 107.868 -0.968 0.003 -0.001 0.115 H11 C8 #14 H9 5 1 5 0 107.868 -0.968 0.003 -0.001 0.115 H10 C8 #14 H11 5 1 5 0 107.880 -0.956 0.000 0.000 0.115 H11 C8 #14 H10 5 1 5 0 107.880 -0.956 0.003 -0.001 0.115 C7 C9 #15 H12 1 1 5 0 110.756 0.207 0.028 0.003 0.227 H12 C9 #15 C7 5 1 1 0 110.756 0.207 0.003 0.000 0.070 C7 C9 #15 H13 1 1 5 0 111.259 0.710 0.028 0.011 0.227 H13 C9 #15 C7 5 1 1 0 111.259 0.710 0.002 0.000 0.070 C7 C9 #15 H14 1 1 5 0 111.436 0.887 0.028 0.014 0.227 H14 C9 #15 C7 5 1 1 0 111.436 0.887 0.001 0.000 0.070 H12 C9 #15 H13 5 1 5 0 107.942 -0.894 0.003 -0.001 0.115 H13 C9 #15 H12 5 1 5 0 107.942 -0.894 0.002 -0.001 0.115 H12 C9 #15 H14 5 1 5 0 107.012 -1.824 0.003 -0.001 0.115 H14 C9 #15 H12 5 1 5 0 107.012 -1.824 0.001 -0.001 0.115 H13 C9 #15 H14 5 1 5 0 108.263 -0.573 0.002 0.000 0.115 H14 C9 #15 H13 5 1 5 0 108.263 -0.573 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0752 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 S1 N1 C4 #10 7 17 8 1 -70.525 0.000 0.000 O1 S1 C4 N1 #5 7 17 1 8 68.024 0.000 0.000 N1 S1 C4 O1 #2 8 17 1 7 -62.135 0.000 0.000 S1 N1 C3 H1 #16 17 8 1 23 47.723 0.000 0.000 S1 N1 H1 C3 #9 17 8 23 1 -47.256 0.000 0.000 C3 N1 H1 S1 #1 1 8 23 17 45.497 0.000 0.000 C1 N2 C5 C6 #12 3 10 3 1 2.883 -0.004 -0.020 C1 N2 C6 C5 #11 3 10 1 3 -3.183 -0.004 -0.020 C5 N2 C6 C1 #7 3 10 1 3 3.202 -0.004 -0.020 O2 C1 N2 C2 #8 7 3 10 1 -4.249 0.051 0.129 O2 C1 C2 N2 #6 7 3 1 10 4.235 0.051 0.129 N2 C1 C2 O2 #3 10 3 1 7 -3.661 0.038 0.129 O3 C5 N2 C4 #10 7 3 10 1 -1.240 0.004 0.129 O3 C5 C4 N2 #6 7 3 1 10 1.223 0.004 0.129 N2 C5 C4 O3 #4 10 3 1 7 -1.054 0.003 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1388 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #5 C3 #9 C2 17 8 1 1 5 39.037 0.081 0.000 0.000 0.297 S1 N1 #5 C3 #9 C7 17 8 1 1 0 167.784 0.036 0.000 -0.300 0.500 S1 N1 #5 C3 #9 H3 17 8 1 5 0 -74.095 -0.212 0.000 -0.300 0.500 S1 C4 #10 C2 #8 C1 17 1 1 3 0 -102.894 0.244 0.000 0.000 0.300 S1 C4 #10 C2 #8 C3 17 1 1 1 5 21.448 1.161 0.200 -0.800 1.500 S1 C4 #10 C2 #8 H2 17 1 1 5 0 143.041 0.203 0.000 0.000 0.300 S1 C4 #10 C5 #11 O3 17 1 3 7 0 -75.186 0.434 0.000 0.400 0.400 S1 C4 #10 C5 #11 N2 17 1 3 10 0 103.524 0.626 0.000 0.400 0.300 O1 S1 #1 N1 #5 C3 7 17 8 1 0 85.986 1.416 0.000 1.423 0.000 O1 S1 #1 N1 #5 H1 7 17 8 23 0 -40.241 0.594 0.000 1.423 0.000 O1 S1 #1 C4 #10 C2 7 17 1 1 0 -111.954 0.335 0.000 0.000 0.350 O1 S1 #1 C4 #10 C5 7 17 1 3 0 134.645 0.301 0.000 0.000 0.350 O1 S1 #1 C4 #10 H4 7 17 1 5 0 12.137 0.191 0.000 0.000 0.212 O2 C1 #7 N2 #6 C5 7 3 10 3 0 178.110 -0.001 0.776 -0.585 -0.145 O2 C1 #7 N2 #6 C6 7 3 10 1 0 1.561 -0.461 -0.319 6.294 -0.147 O2 C1 #7 C2 #8 C3 7 3 1 1 0 56.713 0.738 0.825 0.139 0.325 O2 C1 #7 C2 #8 C4 7 3 1 1 0 174.409 0.010 0.825 0.139 0.325 O2 C1 #7 C2 #8 H2 7 3 1 5 0 -69.333 -0.768 0.659 -1.407 0.308 O3 C5 #11 N2 #6 C1 7 3 10 3 0 -174.935 -0.006 0.776 -0.585 -0.145 O3 C5 #11 N2 #6 C6 7 3 10 1 0 1.593 -0.461 -0.319 6.294 -0.147 O3 C5 #11 C4 #10 C2 7 3 1 1 0 168.902 0.040 0.825 0.139 0.325 O3 C5 #11 C4 #10 H4 7 3 1 5 0 46.781 -0.157 0.659 -1.407 0.308 N1 S1 #1 C4 #10 C2 8 17 1 1 5 -0.022 0.000 0.000 0.000 0.000 N1 S1 #1 C4 #10 C5 8 17 1 3 0 -113.424 0.340 0.000 0.000 0.350 N1 S1 #1 C4 #10 H4 8 17 1 5 0 124.068 0.346 0.000 0.000 0.350 N1 C3 #9 C2 #8 C1 8 1 1 3 0 79.173 0.069 0.000 0.000 0.300 N1 C3 #9 C2 #8 C4 8 1 1 1 5 -36.157 0.055 0.000 -0.158 0.323 N1 C3 #9 C2 #8 H2 8 1 1 5 0 -156.948 -0.111 -0.744 -1.235 0.337 N1 C3 #9 C7 #13 C8 8 1 1 1 0 179.723 0.000 -1.420 -0.092 1.101 N1 C3 #9 C7 #13 C9 8 1 1 1 0 58.181 -1.148 -1.420 -0.092 1.101 N1 C3 #9 C7 #13 H8 8 1 1 5 0 -60.304 -1.488 -0.744 -1.235 0.337 N2 C1 #7 C2 #8 C3 10 3 1 1 0 -127.770 1.847 -0.927 1.112 1.388 N2 C1 #7 C2 #8 C4 10 3 1 1 5 -10.073 0.000 0.000 0.000 0.000 N2 C1 #7 C2 #8 H2 10 3 1 5 0 106.184 0.567 -0.412 0.693 0.087 N2 C5 #11 C4 #10 C2 10 3 1 1 5 -12.387 0.000 0.000 0.000 0.000 N2 C5 #11 C4 #10 H4 10 3 1 5 0 -134.508 0.366 -0.412 0.693 0.087 C1 N2 #6 C5 #11 C4 3 10 3 1 5 6.373 0.074 0.000 6.000 0.000 C1 N2 #6 C6 #12 H5 3 10 1 5 0 -160.037 0.101 -2.099 1.363 0.021 C1 N2 #6 C6 #12 H6 3 10 1 5 0 80.313 0.104 -2.099 1.363 0.021 C1 N2 #6 C6 #12 H7 3 10 1 5 0 -38.317 -1.343 -2.099 1.363 0.021 C1 C2 #8 C3 #9 C7 3 1 1 1 0 -47.163 -0.013 0.066 -0.156 0.143 C1 C2 #8 C3 #9 H3 3 1 1 5 0 -167.831 0.000 -0.256 0.058 0.000 C1 C2 #8 C4 #10 C5 3 1 1 3 5 13.093 1.487 0.200 -0.800 1.500 C1 C2 #8 C4 #10 H4 3 1 1 5 0 134.345 -0.009 -0.256 0.058 0.000 C2 C1 #7 N2 #6 C5 1 3 10 3 5 2.607 0.012 0.000 6.000 0.000 C2 C1 #7 N2 #6 C6 1 3 10 1 0 -173.941 0.083 0.647 6.159 0.507 C2 C3 #9 N1 #5 H1 1 1 8 23 0 167.463 0.039 -0.428 0.323 0.280 C2 C3 #9 C7 #13 C8 1 1 1 1 0 -58.720 0.576 0.103 0.681 0.332 C2 C3 #9 C7 #13 C9 1 1 1 1 0 179.739 0.000 0.103 0.681 0.332 C2 C3 #9 C7 #13 H8 1 1 1 5 0 61.253 -0.011 0.639 -0.630 0.264 C3 N1 #5 S1 #1 C4 1 8 17 1 5 -23.438 0.225 0.000 1.423 0.000 C3 C2 #8 C4 #10 C5 1 1 1 3 0 137.434 0.053 0.066 -0.156 0.143 C3 C2 #8 C4 #10 H4 1 1 1 5 0 -101.314 -0.143 0.639 -0.630 0.264 C3 C7 #13 C8 #14 H9 1 1 1 5 0 179.996 0.000 0.639 -0.630 0.264 C3 C7 #13 C8 #14 H10 1 1 1 5 0 60.458 0.000 0.639 -0.630 0.264 C3 C7 #13 C8 #14 H11 1 1 1 5 0 -60.182 0.004 0.639 -0.630 0.264 C3 C7 #13 C9 #15 H12 1 1 1 5 0 176.253 0.001 0.639 -0.630 0.264 C3 C7 #13 C9 #15 H13 1 1 1 5 0 56.191 0.065 0.639 -0.630 0.264 C3 C7 #13 C9 #15 H14 1 1 1 5 0 -64.739 -0.055 0.639 -0.630 0.264 C4 S1 #1 N1 #5 H1 1 17 8 23 0 -149.665 0.363 0.000 1.423 0.000 C4 C2 #8 C3 #9 C7 1 1 1 1 0 -162.493 0.129 0.103 0.681 0.332 C4 C2 #8 C3 #9 H3 1 1 1 5 0 76.839 -0.157 0.639 -0.630 0.264 C4 C5 #11 N2 #6 C6 1 3 10 1 0 -177.099 0.019 0.647 6.159 0.507 C5 N2 #6 C6 #12 H5 3 10 1 5 0 23.796 -1.774 -2.099 1.363 0.021 C5 N2 #6 C6 #12 H6 3 10 1 5 0 -95.853 0.420 -2.099 1.363 0.021 C5 N2 #6 C6 #12 H7 3 10 1 5 0 145.516 0.265 -2.099 1.363 0.021 C5 C4 #10 C2 #8 H2 3 1 1 5 0 -100.973 -0.048 -0.256 0.058 0.000 C7 C3 #9 N1 #5 H1 1 1 8 23 0 -63.790 -0.046 -0.428 0.323 0.280 C7 C3 #9 C2 #8 H2 1 1 1 5 0 76.716 -0.156 0.639 -0.630 0.264 C8 C7 #13 C3 #9 H3 1 1 1 5 0 61.836 -0.019 0.639 -0.630 0.264 C8 C7 #13 C9 #15 H12 1 1 1 5 0 53.224 0.115 0.639 -0.630 0.264 C8 C7 #13 C9 #15 H13 1 1 1 5 0 -66.839 -0.079 0.639 -0.630 0.264 C8 C7 #13 C9 #15 H14 1 1 1 5 0 172.231 0.002 0.639 -0.630 0.264 C9 C7 #13 C3 #9 H3 1 1 1 5 0 -59.705 0.011 0.639 -0.630 0.264 C9 C7 #13 C8 #14 H9 1 1 1 5 0 -56.523 0.060 0.639 -0.630 0.264 C9 C7 #13 C8 #14 H10 1 1 1 5 0 -176.060 0.001 0.639 -0.630 0.264 C9 C7 #13 C8 #14 H11 1 1 1 5 0 63.299 -0.038 0.639 -0.630 0.264 H1 N1 #5 C3 #9 H3 23 8 1 5 0 54.331 -0.403 -0.152 -0.440 0.357 H2 C2 #8 C3 #9 H3 5 1 1 5 0 -43.952 -0.371 0.284 -1.386 0.314 H2 C2 #8 C4 #10 H4 5 1 1 5 0 20.279 0.342 0.284 -1.386 0.314 H3 C3 #9 C7 #13 H8 5 1 1 5 0 -178.191 -0.001 0.284 -1.386 0.314 H8 C7 #13 C8 #14 H9 5 1 1 5 0 59.216 -0.808 0.284 -1.386 0.314 H8 C7 #13 C8 #14 H10 5 1 1 5 0 -60.321 -0.834 0.284 -1.386 0.314 H8 C7 #13 C8 #14 H11 5 1 1 5 0 179.038 0.000 0.284 -1.386 0.314 H8 C7 #13 C9 #15 H12 5 1 1 5 0 -63.531 -0.903 0.284 -1.386 0.314 H8 C7 #13 C9 #15 H13 5 1 1 5 0 176.407 -0.002 0.284 -1.386 0.314 H8 C7 #13 C9 #15 H14 5 1 1 5 0 55.477 -0.714 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 1.8110 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -84.709 11.294 39.496 -28.201 -88.511 -7.493 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #3 S1 #1 4.546 -0.076 0.019 -0.095 -15.177 3.959 0.118 O3 #4 S1 #1 3.295 0.321 1.100 -0.779 -15.637 3.959 0.118 N1 #5 O2 #3 3.820 -0.067 0.064 -0.131 33.844 3.805 0.067 N2 #6 S1 #1 3.467 0.230 1.015 -0.785 -10.963 4.092 0.133 N2 #6 N1 #5 3.673 -0.049 0.186 -0.235 25.932 3.962 0.072 C1 #7 S1 #1 3.503 0.221 0.993 -0.772 14.699 4.130 0.132 C1 #7 O3 #4 3.445 -0.032 0.207 -0.239 -23.113 3.776 0.066 C1 #7 N1 #5 3.119 0.643 1.352 -0.708 -30.941 4.006 0.070 C2 #8 O1 #2 3.645 -0.065 0.094 -0.159 -2.056 3.747 0.067 C2 #8 O3 #4 3.574 -0.060 0.121 -0.181 -2.390 3.747 0.067 C3 #9 O1 #2 3.368 -0.015 0.252 -0.267 -9.838 3.747 0.067 C3 #9 O2 #3 3.136 0.158 0.581 -0.423 -12.030 3.747 0.067 C3 #9 N2 #6 3.564 -0.032 0.226 -0.257 -7.817 3.914 0.070 C4 #10 O2 #3 3.565 -0.059 0.125 -0.184 -9.994 3.747 0.067 C5 #11 O1 #2 3.807 -0.065 0.059 -0.124 -18.370 3.776 0.066 C5 #11 O2 #3 3.441 -0.031 0.210 -0.240 -23.135 3.776 0.066 C5 #11 N1 #5 3.491 0.040 0.382 -0.342 -27.690 4.006 0.070 C5 #11 C3 #9 3.593 -0.027 0.229 -0.256 10.503 3.961 0.068 C6 #12 S1 #1 4.711 -0.085 0.022 -0.107 7.712 4.111 0.131 C6 #12 O2 #3 2.876 0.755 1.494 -0.739 -14.560 3.747 0.067 C6 #12 O3 #4 2.900 0.669 1.369 -0.701 -14.441 3.747 0.067 C6 #12 C2 #8 3.737 -0.059 0.131 -0.191 1.204 3.938 0.068 C6 #12 C4 #10 3.722 -0.058 0.138 -0.196 5.043 3.938 0.068 C7 #13 S1 #1 4.031 -0.130 0.168 -0.298 0.000 4.111 0.131 C7 #13 O2 #3 3.052 0.285 0.789 -0.505 0.000 3.747 0.067 C7 #13 N2 #6 4.359 -0.052 0.017 -0.069 0.000 3.914 0.070 C7 #13 C1 #7 3.122 0.515 1.150 -0.635 0.000 3.961 0.068 C7 #13 C4 #10 3.881 -0.068 0.082 -0.149 0.000 3.938 0.068 C8 #14 O2 #3 3.283 0.026 0.341 -0.315 0.000 3.747 0.067 C8 #14 N1 #5 3.862 -0.067 0.104 -0.171 0.000 3.984 0.070 C8 #14 C1 #7 3.592 -0.026 0.230 -0.256 0.000 3.961 0.068 C8 #14 C2 #8 3.117 0.482 1.100 -0.618 0.000 3.938 0.068 C9 #15 S1 #1 4.650 -0.090 0.026 -0.117 0.000 4.111 0.131 C9 #15 N1 #5 3.021 0.937 1.775 -0.837 0.000 3.984 0.070 C9 #15 C1 #7 4.572 -0.042 0.010 -0.053 0.000 3.961 0.068 C9 #15 C2 #8 3.960 -0.068 0.063 -0.131 0.000 3.938 0.068 H1 #16 C2 #8 3.260 -0.033 0.035 -0.068 1.652 3.276 0.033 H1 #16 C4 #10 3.413 -0.031 0.019 -0.051 6.590 3.276 0.033 H1 #16 C7 #13 2.754 0.070 0.275 -0.204 0.000 3.276 0.033 H1 #16 C9 #15 2.694 0.117 0.353 -0.236 0.000 3.276 0.033 H2 #17 S1 #1 3.612 -0.039 0.103 -0.141 0.000 3.841 0.047 H2 #17 O2 #3 2.794 0.053 0.259 -0.205 0.000 3.280 0.036 H2 #17 N1 #5 3.310 -0.009 0.100 -0.108 0.000 3.667 0.028 H2 #17 N2 #6 2.953 0.089 0.290 -0.201 0.000 3.563 0.030 H2 #17 C5 #11 2.991 0.095 0.289 -0.194 0.000 3.633 0.027 H2 #17 C7 #13 3.040 0.052 0.221 -0.168 0.000 3.599 0.028 H2 #17 C8 #14 2.987 0.081 0.269 -0.188 0.000 3.599 0.028 H3 #18 S1 #1 2.949 0.535 1.060 -0.525 0.000 3.841 0.047 H3 #18 O1 #2 3.163 -0.034 0.057 -0.092 0.000 3.280 0.036 H3 #18 C1 #7 3.483 -0.025 0.047 -0.072 0.000 3.633 0.027 H3 #18 C4 #10 2.800 0.261 0.547 -0.286 0.000 3.599 0.028 H3 #18 C8 #14 2.760 0.322 0.635 -0.313 0.000 3.599 0.028 H3 #18 C9 #15 2.758 0.326 0.641 -0.315 0.000 3.599 0.028 H3 #18 H1 #16 2.316 0.062 0.205 -0.143 0.000 2.792 0.021 H3 #18 H2 #17 2.381 0.124 0.305 -0.181 0.000 2.970 0.022 H4 #19 O1 #2 2.700 0.125 0.381 -0.256 0.000 3.280 0.036 H4 #19 O3 #4 2.723 0.105 0.347 -0.243 0.000 3.280 0.036 H4 #19 N1 #5 3.287 -0.005 0.108 -0.113 0.000 3.667 0.028 H4 #19 N2 #6 3.160 0.002 0.132 -0.130 0.000 3.563 0.030 H4 #19 C1 #7 3.240 -0.002 0.114 -0.116 0.000 3.633 0.027 H4 #19 C3 #9 3.080 0.035 0.190 -0.155 0.000 3.599 0.028 H4 #19 H2 #17 2.352 0.152 0.348 -0.196 0.000 2.970 0.022 H4 #19 H3 #18 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022 H5 #20 O3 #4 2.595 0.259 0.590 -0.331 0.000 3.280 0.036 H5 #20 C1 #7 3.346 -0.017 0.077 -0.094 0.000 3.633 0.027 H5 #20 C5 #11 2.629 0.666 1.111 -0.444 0.000 3.633 0.027 H6 #21 O2 #3 3.151 -0.034 0.060 -0.094 0.000 3.280 0.036 H6 #21 O3 #4 3.356 -0.035 0.027 -0.062 0.000 3.280 0.036 H6 #21 C1 #7 2.901 0.168 0.405 -0.236 0.000 3.633 0.027 H6 #21 C5 #11 3.015 0.080 0.265 -0.185 0.000 3.633 0.027 H7 #22 O2 #3 2.657 0.172 0.456 -0.284 0.000 3.280 0.036 H7 #22 C1 #7 2.666 0.565 0.972 -0.407 0.000 3.633 0.027 H7 #22 C5 #11 3.301 -0.012 0.091 -0.102 0.000 3.633 0.027 H8 #23 S1 #1 4.273 -0.035 0.012 -0.047 0.000 3.841 0.047 H8 #23 O2 #3 2.504 0.444 0.860 -0.416 0.000 3.280 0.036 H8 #23 N1 #5 2.786 0.363 0.692 -0.329 0.000 3.667 0.028 H8 #23 C1 #7 2.846 0.230 0.498 -0.267 0.000 3.633 0.027 H8 #23 C2 #8 2.901 0.146 0.374 -0.228 0.000 3.599 0.028 H8 #23 H3 #18 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H9 #24 C3 #9 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H9 #24 C9 #15 2.707 0.421 0.775 -0.355 0.000 3.599 0.028 H9 #24 H8 #23 2.487 0.051 0.188 -0.137 0.000 2.970 0.022 H10 #25 O2 #3 2.652 0.178 0.465 -0.287 0.000 3.280 0.036 H10 #25 C1 #7 3.046 0.063 0.235 -0.173 0.000 3.633 0.027 H10 #25 C2 #8 2.809 0.248 0.528 -0.280 0.000 3.599 0.028 H10 #25 C3 #9 2.813 0.244 0.522 -0.278 0.000 3.599 0.028 H10 #25 C9 #15 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H10 #25 H2 #17 2.471 0.059 0.202 -0.143 0.000 2.970 0.022 H10 #25 H8 #23 2.510 0.040 0.168 -0.129 0.000 2.970 0.022 H11 #26 C2 #8 3.451 -0.026 0.048 -0.074 0.000 3.599 0.028 H11 #26 C3 #9 2.799 0.262 0.549 -0.286 0.000 3.599 0.028 H11 #26 C9 #15 2.769 0.308 0.616 -0.307 0.000 3.599 0.028 H11 #26 H2 #17 3.118 -0.020 0.011 -0.031 0.000 2.970 0.022 H11 #26 H3 #18 2.568 0.018 0.129 -0.111 0.000 2.970 0.022 H11 #26 H8 #23 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H12 #27 C3 #9 3.506 -0.027 0.039 -0.067 0.000 3.599 0.028 H12 #27 C8 #14 2.683 0.474 0.850 -0.376 0.000 3.599 0.028 H12 #27 H8 #23 2.494 0.047 0.182 -0.134 0.000 2.970 0.022 H12 #27 H9 #24 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 H12 #27 H11 #26 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H13 #28 N1 #5 3.324 -0.011 0.095 -0.105 0.000 3.667 0.028 H13 #28 C3 #9 2.787 0.280 0.575 -0.295 0.000 3.599 0.028 H13 #28 C8 #14 2.801 0.259 0.544 -0.285 0.000 3.599 0.028 H13 #28 H1 #16 2.853 -0.021 0.016 -0.037 0.000 2.792 0.021 H13 #28 H3 #18 2.540 0.028 0.147 -0.119 0.000 2.970 0.022 H13 #28 H8 #23 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H13 #28 H9 #24 3.131 -0.020 0.011 -0.030 0.000 2.970 0.022 H13 #28 H11 #26 2.632 0.002 0.097 -0.095 0.000 2.970 0.022 H14 #29 N1 #5 2.758 0.416 0.766 -0.351 0.000 3.667 0.028 H14 #29 C3 #9 2.856 0.191 0.442 -0.251 0.000 3.599 0.028 H14 #29 C8 #14 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H14 #29 H1 #16 2.215 0.145 0.334 -0.190 0.000 2.792 0.021 H14 #29 H8 #23 2.451 0.071 0.221 -0.150 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DI-POTASSIUM N-PHENYLSULFONYL-DITHIOCARBIMATE DIHYDRATE 981051419 New Structure Name/Conformational Index: SAMFUH RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S2CM S2 #2 S2CM S3 #3 SO2N C1 #4 CS2M N1 #5 NM O1 #6 O2S O2 #7 O2S C2 #8 CB C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CB H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 S2 #2 72 S3 #3 18 C1 #4 41 N1 #5 62 O1 #6 32 O2 #7 32 C2 #8 37 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 37 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -0.500 S2 #2 -0.500 S3 #3 0.000 C1 #4 0.000 N1 #5 -1.000 O1 #6 0.000 O2 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.750 S2 #2 -0.750 S3 #3 0.849 C1 #4 0.427 N1 #5 -0.467 O1 #6 -0.650 O2 #7 -0.650 C2 #8 -0.009 C3 #9 -0.150 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.150 C7 #13 -0.150 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 76.00270 Bond Stretching 3.19208 Angle Bending 12.71805 Out-of-Plane Bending 0.78657 Stretch-Bend -0.89480 Bond Torsion Rotatable Bonds 1.93783 Ring Bonds 0.10859 Total Torsion 2.04642 Nonbonded vdW Repulsion 42.37811 vdW Attraction -24.19472 Net vdW 18.18339 Electrostatic 39.97098 RMS gradient = 3.00E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #4 72 41 0 1.710 1.678 0.032 0.306 4.519 S2 #2 C1 #4 72 41 0 1.716 1.678 0.038 0.440 4.519 S3 #3 N1 #5 18 62 0 1.596 1.570 0.026 0.247 5.510 S3 #3 O1 #6 18 32 0 1.466 1.450 0.016 0.197 10.748 S3 #3 O2 #7 18 32 0 1.470 1.450 0.020 0.294 10.748 S3 #3 C2 #8 18 37 0 1.819 1.770 0.049 0.523 3.281 C1 #4 N1 #5 41 62 0 1.345 1.335 0.010 0.050 7.137 C2 #8 C3 #9 37 37 0 1.396 1.374 0.022 0.179 5.573 C2 #8 C7 #13 37 37 0 1.396 1.374 0.022 0.190 5.573 C3 #9 C4 #10 37 37 0 1.395 1.374 0.021 0.168 5.573 C3 #9 H1 #14 37 5 0 1.087 1.084 0.003 0.003 5.306 C4 #10 C5 #11 37 37 0 1.397 1.374 0.023 0.211 5.573 C4 #10 H2 #15 37 5 0 1.085 1.084 0.001 0.000 5.306 C5 #11 C6 #12 37 37 0 1.398 1.374 0.024 0.212 5.573 C5 #11 H3 #16 37 5 0 1.085 1.084 0.001 0.000 5.306 C6 #12 C7 #13 37 37 0 1.395 1.374 0.021 0.171 5.573 C6 #12 H4 #17 37 5 0 1.084 1.084 0.000 0.000 5.306 C7 #13 H5 #18 37 5 0 1.086 1.084 0.002 0.001 5.306 TOTAL BOND STRAIN ENERGY = 3.1921 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S3 #3 O1 62 18 32 0 116.345 121.426 -5.081 0.777 1.326 N1 S3 #3 O2 62 18 32 0 113.018 121.426 -8.408 2.176 1.326 N1 S3 #3 C2 62 18 37 0 110.502 110.665 -0.163 0.001 1.178 O1 S3 #3 O2 32 18 32 0 111.836 120.924 -9.088 3.021 1.569 O1 S3 #3 C2 32 18 37 0 102.395 105.280 -2.885 0.279 1.497 O2 S3 #3 C2 32 18 37 0 101.072 105.280 -4.208 0.598 1.497 S1 C1 #4 S2 72 41 72 0 121.809 130.128 -8.319 1.464 0.912 S1 C1 #4 N1 72 41 62 0 120.878 120.425 0.453 0.005 1.052 S2 C1 #4 N1 72 41 62 0 116.661 120.425 -3.764 0.335 1.052 S3 N1 #5 C1 18 62 41 0 118.438 108.722 9.716 2.635 1.366 S3 C2 #8 C3 18 37 37 0 119.681 113.991 5.690 0.701 1.029 S3 C2 #8 C7 18 37 37 0 119.359 113.991 5.368 0.626 1.029 C3 C2 #8 C7 37 37 37 0 120.890 119.977 0.913 0.012 0.669 C2 C3 #9 C4 37 37 37 0 119.433 119.977 -0.544 0.004 0.669 C2 C3 #9 H1 37 37 5 0 119.522 120.571 -1.049 0.014 0.563 C4 C3 #9 H1 37 37 5 0 121.021 120.571 0.450 0.002 0.563 C3 C4 #10 C5 37 37 37 0 120.031 119.977 0.054 0.000 0.669 C3 C4 #10 H2 37 37 5 0 119.349 120.571 -1.222 0.019 0.563 C5 C4 #10 H2 37 37 5 0 120.610 120.571 0.039 0.000 0.563 C4 C5 #11 C6 37 37 37 0 120.197 119.977 0.220 0.001 0.669 C4 C5 #11 H3 37 37 5 0 119.857 120.571 -0.714 0.006 0.563 C6 C5 #11 H3 37 37 5 0 119.937 120.571 -0.634 0.005 0.563 C5 C6 #12 C7 37 37 37 0 120.005 119.977 0.028 0.000 0.669 C5 C6 #12 H4 37 37 5 0 120.497 120.571 -0.074 0.000 0.563 C7 C6 #12 H4 37 37 5 0 119.489 120.571 -1.082 0.015 0.563 C2 C7 #13 C6 37 37 37 0 119.435 119.977 -0.542 0.004 0.669 C2 C7 #13 H5 37 37 5 0 119.456 120.571 -1.115 0.015 0.563 C6 C7 #13 H5 37 37 5 0 121.091 120.571 0.520 0.003 0.563 TOTAL ANGLE STRAIN ENERGY = 12.7181 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S3 #3 O1 62 18 32 0 116.345 -5.081 0.026 -0.098 0.300 O1 S3 #3 N1 32 18 62 0 116.345 -5.081 0.016 -0.062 0.300 N1 S3 #3 O2 62 18 32 0 113.018 -8.408 0.026 -0.162 0.300 O2 S3 #3 N1 32 18 62 0 113.018 -8.408 0.020 -0.126 0.300 N1 S3 #3 C2 62 18 37 0 110.502 -0.163 0.026 -0.003 0.300 C2 S3 #3 N1 37 18 62 0 110.502 -0.163 0.049 -0.006 0.300 O1 S3 #3 O2 32 18 32 0 111.836 -9.088 0.016 -0.150 0.404 O2 S3 #3 O1 32 18 32 0 111.836 -9.088 0.020 -0.184 0.404 O1 S3 #3 C2 32 18 37 0 102.395 -2.885 0.016 -0.035 0.300 C2 S3 #3 O1 37 18 32 0 102.395 -2.885 0.049 -0.107 0.300 O2 S3 #3 C2 32 18 37 0 101.072 -4.208 0.020 -0.063 0.300 C2 S3 #3 O2 37 18 32 0 101.072 -4.208 0.049 -0.157 0.300 S1 C1 #4 S2 72 41 72 0 121.809 -8.319 0.032 -0.331 0.500 S2 C1 #4 S1 72 41 72 0 121.809 -8.319 0.038 -0.399 0.500 S1 C1 #4 N1 72 41 62 0 120.878 0.453 0.032 0.018 0.500 N1 C1 #4 S1 62 41 72 0 120.878 0.453 0.010 0.003 0.300 S2 C1 #4 N1 72 41 62 0 116.661 -3.764 0.038 -0.181 0.500 N1 C1 #4 S2 62 41 72 0 116.661 -3.764 0.010 -0.028 0.300 S3 N1 #5 C1 18 62 41 0 118.438 9.716 0.026 0.312 0.500 C1 N1 #5 S3 41 62 18 0 118.438 9.716 0.010 0.073 0.300 S3 C2 #8 C3 18 37 37 0 119.681 5.690 0.049 0.353 0.500 C3 C2 #8 S3 37 37 18 0 119.681 5.690 0.022 0.093 0.300 S3 C2 #8 C7 18 37 37 0 119.359 5.368 0.049 0.333 0.500 C7 C2 #8 S3 37 37 18 0 119.359 5.368 0.022 0.090 0.300 C3 C2 #8 C7 37 37 37 0 120.890 0.913 0.022 -0.020 -0.411 C7 C2 #8 C3 37 37 37 0 120.890 0.913 0.022 -0.021 -0.411 C2 C3 #9 C4 37 37 37 0 119.433 -0.544 0.022 0.012 -0.411 C4 C3 #9 C2 37 37 37 0 119.433 -0.544 0.021 0.012 -0.411 C2 C3 #9 H1 37 37 5 0 119.522 -1.049 0.022 -0.014 0.250 H1 C3 #9 C2 5 37 37 0 119.522 -1.049 0.003 -0.002 0.279 C4 C3 #9 H1 37 37 5 0 121.021 0.450 0.021 0.006 0.250 H1 C3 #9 C4 5 37 37 0 121.021 0.450 0.003 0.001 0.279 C3 C4 #10 C5 37 37 37 0 120.031 0.054 0.021 -0.001 -0.411 C5 C4 #10 C3 37 37 37 0 120.031 0.054 0.023 -0.001 -0.411 C3 C4 #10 H2 37 37 5 0 119.349 -1.222 0.021 -0.016 0.250 H2 C4 #10 C3 5 37 37 0 119.349 -1.222 0.001 0.000 0.279 C5 C4 #10 H2 37 37 5 0 120.610 0.039 0.023 0.001 0.250 H2 C4 #10 C5 5 37 37 0 120.610 0.039 0.001 0.000 0.279 C4 C5 #11 C6 37 37 37 0 120.197 0.220 0.023 -0.005 -0.411 C6 C5 #11 C4 37 37 37 0 120.197 0.220 0.024 -0.005 -0.411 C4 C5 #11 H3 37 37 5 0 119.857 -0.714 0.023 -0.011 0.250 H3 C5 #11 C4 5 37 37 0 119.857 -0.714 0.001 0.000 0.279 C6 C5 #11 H3 37 37 5 0 119.937 -0.634 0.024 -0.009 0.250 H3 C5 #11 C6 5 37 37 0 119.937 -0.634 0.001 0.000 0.279 C5 C6 #12 C7 37 37 37 0 120.005 0.028 0.024 -0.001 -0.411 C7 C6 #12 C5 37 37 37 0 120.005 0.028 0.021 -0.001 -0.411 C5 C6 #12 H4 37 37 5 0 120.497 -0.074 0.024 -0.001 0.250 H4 C6 #12 C5 5 37 37 0 120.497 -0.074 0.000 0.000 0.279 C7 C6 #12 H4 37 37 5 0 119.489 -1.082 0.021 -0.014 0.250 H4 C6 #12 C7 5 37 37 0 119.489 -1.082 0.000 0.000 0.279 C2 C7 #13 C6 37 37 37 0 119.435 -0.542 0.022 0.012 -0.411 C6 C7 #13 C2 37 37 37 0 119.435 -0.542 0.021 0.012 -0.411 C2 C7 #13 H5 37 37 5 0 119.456 -1.115 0.022 -0.016 0.250 H5 C7 #13 C2 5 37 37 0 119.456 -1.115 0.002 -0.001 0.279 C6 C7 #13 H5 37 37 5 0 121.091 0.520 0.021 0.007 0.250 H5 C7 #13 C6 5 37 37 0 121.091 0.520 0.002 0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.8948 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 S2 N1 #5 72 41 72 62 -8.193 0.265 0.180 S1 C1 N1 S2 #2 72 41 62 72 8.112 0.260 0.180 S2 C1 N1 S1 #1 72 41 62 72 -7.789 0.239 0.180 S3 C2 C3 C7 #13 18 37 37 37 2.618 0.005 0.035 S3 C2 C7 C3 #9 18 37 37 37 -2.610 0.005 0.035 C3 C2 C7 S3 #3 37 37 37 18 2.651 0.005 0.035 C2 C3 C4 H1 #14 37 37 37 5 1.523 0.001 0.015 C2 C3 H1 C4 #10 37 37 5 37 -1.525 0.001 0.015 C4 C3 H1 C2 #8 37 37 5 37 1.548 0.001 0.015 C3 C4 C5 H2 #15 37 37 37 5 0.985 0.000 0.015 C3 C4 H2 C5 #11 37 37 5 37 -0.979 0.000 0.015 C5 C4 H2 C3 #9 37 37 5 37 0.991 0.000 0.015 C4 C5 C6 H3 #16 37 37 37 5 0.954 0.000 0.015 C4 C5 H3 C6 #12 37 37 5 37 -0.950 0.000 0.015 C6 C5 H3 C4 #10 37 37 5 37 0.951 0.000 0.015 C5 C6 C7 H4 #17 37 37 37 5 0.931 0.000 0.015 C5 C6 H4 C7 #13 37 37 5 37 -0.936 0.000 0.015 C7 C6 H4 C5 #11 37 37 5 37 0.926 0.000 0.015 C2 C7 C6 H5 #18 37 37 37 5 -1.321 0.001 0.015 C2 C7 H5 C6 #12 37 37 5 37 1.322 0.001 0.015 C6 C7 H5 C2 #8 37 37 5 37 -1.344 0.001 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7866 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 N1 #5 S3 72 41 62 18 0 81.270 3.517 0.000 3.600 0.000 S2 C1 #4 N1 #5 S3 72 41 62 18 0 -107.815 3.263 0.000 3.600 0.000 S3 C2 #8 C3 #9 C4 18 37 37 37 0 -178.011 0.008 0.000 7.000 0.000 S3 C2 #8 C3 #9 H1 18 37 37 5 0 3.740 0.030 0.000 7.000 0.000 S3 C2 #8 C7 #13 C6 18 37 37 37 0 177.967 0.009 0.000 7.000 0.000 S3 C2 #8 C7 #13 H5 18 37 37 5 0 -3.551 0.027 0.000 7.000 0.000 C1 N1 #5 S3 #3 O1 41 62 18 32 0 -81.684 0.145 0.000 0.000 0.500 C1 N1 #5 S3 #3 O2 41 62 18 32 0 146.913 0.290 0.000 0.000 0.500 C1 N1 #5 S3 #3 C2 41 62 18 37 0 34.478 0.192 0.000 0.000 0.500 N1 S3 #3 C2 #8 C3 62 18 37 37 0 -96.826 -1.386 0.000 -1.200 -0.300 N1 S3 #3 C2 #8 C7 62 18 37 37 0 86.178 -1.315 0.000 -1.200 -0.300 O1 S3 #3 C2 #8 C3 32 18 37 37 0 27.735 -0.713 -0.173 -0.965 -0.610 O1 S3 #3 C2 #8 C7 32 18 37 37 0 -149.261 -0.581 -0.173 -0.965 -0.610 O2 S3 #3 C2 #8 C3 32 18 37 37 0 143.270 -0.773 -0.173 -0.965 -0.610 O2 S3 #3 C2 #8 C7 32 18 37 37 0 -33.726 -0.702 -0.173 -0.965 -0.610 C2 C3 #9 C4 #10 C5 37 37 37 37 0 0.586 0.001 0.000 7.000 0.000 C2 C3 #9 C4 #10 H2 37 37 37 5 0 -178.284 0.006 0.000 7.000 0.000 C2 C7 #13 C6 #12 C5 37 37 37 37 0 -0.477 0.000 0.000 7.000 0.000 C2 C7 #13 C6 #12 H4 37 37 37 5 0 178.453 0.005 0.000 7.000 0.000 C3 C2 #8 C7 #13 C6 37 37 37 37 0 1.009 0.002 0.000 7.000 0.000 C3 C2 #8 C7 #13 H5 37 37 37 5 0 179.491 0.001 0.000 7.000 0.000 C3 C4 #10 C5 #11 C6 37 37 37 37 0 -0.069 0.000 0.000 7.000 0.000 C3 C4 #10 C5 #11 H3 37 37 37 5 0 -178.969 0.002 0.000 7.000 0.000 C4 C3 #9 C2 #8 C7 37 37 37 37 0 -1.063 0.002 0.000 7.000 0.000 C4 C5 #11 C6 #12 C7 37 37 37 37 0 0.014 0.000 0.000 7.000 0.000 C4 C5 #11 C6 #12 H4 37 37 37 5 0 -178.905 0.003 0.000 7.000 0.000 C5 C4 #10 C3 #9 H1 37 37 37 5 0 178.808 0.003 0.000 7.000 0.000 C5 C6 #12 C7 #13 H5 37 37 37 5 0 -178.934 0.002 0.000 7.000 0.000 C6 C5 #11 C4 #10 H2 37 37 37 5 0 178.786 0.003 0.000 7.000 0.000 C7 C2 #8 C3 #9 H1 37 37 37 5 0 -179.312 0.001 0.000 7.000 0.000 C7 C6 #12 C5 #11 H3 37 37 37 5 0 178.914 0.003 0.000 7.000 0.000 H1 C3 #9 C4 #10 H2 5 37 37 5 0 -0.062 0.000 0.000 7.000 0.000 H2 C4 #10 C5 #11 H3 5 37 37 5 0 -0.114 0.000 0.000 7.000 0.000 H3 C5 #11 C6 #12 H4 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 H4 C6 #12 C7 #13 H5 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.0464 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 60.092 18.183 42.378 -24.195 39.971 1.938 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S3 #3 S1 #1 3.520 1.473 3.526 -2.054 -44.427 4.411 0.237 S3 #3 S2 #2 3.729 0.435 1.851 -1.417 -41.974 4.411 0.237 O1 #6 S1 #1 3.631 0.208 0.845 -0.636 43.978 4.309 0.105 O1 #6 S2 #2 4.812 -0.076 0.025 -0.101 33.299 4.309 0.105 O1 #6 C1 #4 3.318 0.048 0.391 -0.343 -20.524 3.823 0.068 O2 #7 S1 #1 4.918 -0.069 0.019 -0.088 32.584 4.309 0.105 O2 #7 S2 #2 4.592 -0.092 0.046 -0.138 34.878 4.309 0.105 O2 #7 C1 #4 3.716 -0.067 0.098 -0.164 -18.354 3.823 0.068 C2 #8 S1 #1 3.980 0.001 0.548 -0.547 0.556 4.478 0.127 C2 #8 S2 #2 3.693 0.421 1.308 -0.887 0.599 4.478 0.127 C2 #8 C1 #4 3.039 1.194 2.117 -0.922 -0.310 4.095 0.067 C3 #9 S1 #1 3.927 0.047 0.643 -0.596 9.393 4.478 0.127 C3 #9 S2 #2 4.295 -0.118 0.215 -0.333 8.598 4.478 0.127 C3 #9 C1 #4 3.551 0.049 0.388 -0.339 -5.907 4.095 0.067 C3 #9 N1 #5 3.682 0.014 0.331 -0.316 4.676 4.174 0.070 C3 #9 O1 #6 2.903 1.317 2.268 -0.951 8.222 3.955 0.064 C3 #9 O2 #7 3.762 -0.057 0.121 -0.178 6.370 3.955 0.064 C4 #10 S1 #1 4.973 -0.095 0.032 -0.127 7.437 4.478 0.127 C4 #10 S2 #2 4.993 -0.093 0.031 -0.124 7.408 4.478 0.127 C4 #10 S3 #3 4.087 -0.133 0.139 -0.272 -7.667 4.100 0.133 C4 #10 C1 #4 4.625 -0.046 0.014 -0.060 -4.549 4.095 0.067 C4 #10 O1 #6 4.266 -0.054 0.024 -0.078 7.502 3.955 0.064 C5 #11 S2 #2 5.167 -0.080 0.019 -0.099 7.161 4.478 0.127 C5 #11 S3 #3 4.599 -0.096 0.030 -0.126 -9.098 4.100 0.133 C5 #11 C2 #8 2.780 4.166 6.081 -1.915 0.119 4.193 0.068 C6 #12 S2 #2 4.689 -0.118 0.070 -0.188 7.884 4.478 0.127 C6 #12 S3 #3 4.085 -0.133 0.140 -0.273 -7.672 4.100 0.133 C6 #12 O2 #7 4.249 -0.055 0.025 -0.080 7.532 3.955 0.064 C6 #12 C3 #9 2.798 3.909 5.746 -1.836 1.967 4.193 0.068 C7 #13 S1 #1 5.065 -0.088 0.025 -0.113 7.304 4.478 0.127 C7 #13 S2 #2 3.935 0.040 0.629 -0.589 9.375 4.478 0.127 C7 #13 C1 #4 3.838 -0.053 0.152 -0.204 -5.471 4.095 0.067 C7 #13 N1 #5 3.585 0.077 0.452 -0.376 4.800 4.174 0.070 C7 #13 O1 #6 3.804 -0.060 0.105 -0.166 6.300 3.955 0.064 C7 #13 O2 #7 2.899 1.340 2.300 -0.960 8.234 3.955 0.064 C7 #13 C4 #10 2.798 3.915 5.754 -1.838 1.968 4.193 0.068 H1 #14 S1 #1 3.448 0.125 0.387 -0.262 -10.680 4.182 0.037 H1 #14 S2 #2 4.590 -0.029 0.011 -0.041 -8.051 4.182 0.037 H1 #14 S3 #3 2.903 0.344 0.817 -0.473 10.740 3.643 0.054 H1 #14 C1 #4 3.522 -0.026 0.041 -0.067 5.955 3.633 0.027 H1 #14 N1 #5 3.707 -0.026 0.031 -0.057 -6.193 3.763 0.026 H1 #14 O1 #6 2.541 0.496 0.924 -0.428 -12.497 3.368 0.034 H1 #14 C5 #11 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H1 #14 C6 #12 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H1 #14 C7 #13 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H2 #15 C2 #8 3.390 -0.003 0.099 -0.102 -0.098 3.793 0.025 H2 #15 C6 #12 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H2 #15 C7 #13 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H2 #15 H1 #14 2.487 0.051 0.188 -0.137 2.209 2.970 0.022 H3 #16 C2 #8 3.865 -0.024 0.019 -0.043 -0.115 3.793 0.025 H3 #16 C3 #9 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H3 #16 C7 #13 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H3 #16 H2 #15 2.490 0.049 0.185 -0.136 2.206 2.970 0.022 H4 #17 C2 #8 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025 H4 #17 C3 #9 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H4 #17 C4 #10 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025 H4 #17 H3 #16 2.489 0.050 0.186 -0.136 2.207 2.970 0.022 H5 #18 S2 #2 3.980 -0.033 0.070 -0.103 -9.271 4.182 0.037 H5 #18 S3 #3 2.895 0.361 0.843 -0.482 10.771 3.643 0.054 H5 #18 N1 #5 3.535 -0.021 0.057 -0.078 -6.490 3.763 0.026 H5 #18 O2 #7 2.566 0.433 0.834 -0.401 -12.375 3.368 0.034 H5 #18 C3 #9 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H5 #18 C4 #10 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H5 #18 C5 #11 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H5 #18 H4 #17 2.490 0.049 0.185 -0.136 2.207 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-DIETHYLAMINO-1,4-DIMETHYL-3-METHYLENE-2-THIOXO-1,4,2-DIAZ 981051419 New Structure Name/Conformational Index: SAMXUZ RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PTET S1 #2 S-P S2 #3 S=C N1 #4 NC=S N2 #5 NC=S N3 #6 NR C1 #7 C=SN C2 #8 C=C C3 #9 CR C4 #10 CR C5 #11 C=C C6 #12 CR C7 #13 CR C8 #14 CR C9 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC H15 #30 HC H16 #31 HC H17 #32 HC H18 #33 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 S1 #2 72 S2 #3 16 N1 #4 10 N2 #5 10 N3 #6 8 C1 #7 3 C2 #8 2 C3 #9 1 C4 #10 1 C5 #11 2 C6 #12 1 C7 #13 1 C8 #14 1 C9 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 H15 #30 5 H16 #31 5 H17 #32 5 H18 #33 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 S1 #2 0.000 S2 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.348 S1 #2 -0.677 S2 #3 -0.380 N1 #4 -0.616 N2 #5 -0.469 N3 #6 -0.808 C1 #7 0.500 C2 #8 -0.038 C3 #9 0.300 C4 #10 0.300 C5 #11 -0.300 C6 #12 0.270 C7 #13 0.000 C8 #14 0.270 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.150 H8 #23 0.150 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 H15 #30 0.000 H16 #31 0.000 H17 #32 0.000 H18 #33 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -64.19363 Bond Stretching 1.56433 Angle Bending 11.29175 Out-of-Plane Bending -0.02780 Stretch-Bend 0.35552 Bond Torsion Rotatable Bonds -9.49181 Ring Bonds 0.07049 Total Torsion -9.42132 Nonbonded vdW Repulsion 61.00009 vdW Attraction -39.79888 Net vdW 21.20122 Electrostatic -89.15732 RMS gradient = 3.08E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 S1 #2 25 72 0 1.959 1.950 0.009 0.021 3.744 P1 #1 N1 #4 25 10 0 1.720 1.714 0.006 0.010 3.820 P1 #1 N3 #6 25 8 0 1.655 1.660 -0.005 0.008 4.629 P1 #1 C2 #8 25 2 0 1.772 1.742 0.030 0.223 3.750 S2 #3 C1 #7 16 3 0 1.677 1.665 0.012 0.048 4.735 N1 #4 C1 #7 10 3 0 1.384 1.369 0.015 0.087 5.829 N1 #4 C3 #9 10 1 0 1.453 1.436 0.017 0.096 4.664 N2 #5 C1 #7 10 3 0 1.396 1.369 0.027 0.300 5.829 N2 #5 C2 #8 10 2 0 1.385 1.362 0.023 0.228 6.329 N2 #5 C4 #10 10 1 0 1.466 1.436 0.030 0.289 4.664 N3 #6 C6 #12 8 1 0 1.460 1.451 0.009 0.028 5.084 N3 #6 C8 #14 8 1 0 1.459 1.451 0.008 0.020 5.084 C2 #8 C5 #11 2 2 0 1.341 1.333 0.008 0.047 9.505 C3 #9 H1 #16 1 5 0 1.092 1.093 -0.001 0.000 4.766 C3 #9 H2 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #9 H3 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #10 H4 #19 1 5 0 1.091 1.093 -0.002 0.002 4.766 C4 #10 H5 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #10 H6 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #11 H7 #22 2 5 0 1.087 1.083 0.004 0.005 5.170 C5 #11 H8 #23 2 5 0 1.083 1.083 0.000 0.000 5.170 C6 #12 C7 #13 1 1 0 1.523 1.508 0.015 0.070 4.258 C6 #12 H9 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #12 H10 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #13 H11 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #13 H12 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #13 H13 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #14 C9 #15 1 1 0 1.523 1.508 0.015 0.064 4.258 C8 #14 H14 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #14 H15 #30 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #15 H16 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #15 H17 #32 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #15 H18 #33 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.5643 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 P1 #1 N1 72 25 10 0 112.737 114.624 -1.887 0.081 1.021 S1 P1 #1 N3 72 25 8 0 118.789 117.767 1.022 0.022 0.977 S1 P1 #1 C2 72 25 2 0 116.728 119.249 -2.521 0.122 0.863 N1 P1 #1 N3 10 25 8 0 104.354 104.893 -0.539 0.008 1.214 N1 P1 #1 C2 10 25 2 0 90.217 85.839 4.378 0.664 1.629 N3 P1 #1 C2 8 25 2 0 109.728 109.148 0.580 0.008 1.022 P1 N1 #4 C1 25 10 3 0 114.734 122.157 -7.423 1.009 0.794 P1 N1 #4 C3 25 10 1 0 120.888 125.390 -4.502 0.341 0.745 C1 N1 #4 C3 3 10 1 0 124.155 119.600 4.555 0.362 0.821 C1 N2 #5 C2 3 10 2 0 116.380 120.703 -4.323 0.422 1.000 C1 N2 #5 C4 3 10 1 0 123.673 119.600 4.073 0.290 0.821 C2 N2 #5 C4 2 10 1 0 119.930 118.916 1.014 0.022 1.004 P1 N3 #6 C6 25 8 1 0 123.304 117.482 5.822 0.617 0.865 P1 N3 #6 C8 25 8 1 0 123.287 117.482 5.805 0.613 0.865 C6 N3 #6 C8 1 8 1 0 113.392 107.018 6.374 0.927 1.090 S2 C1 #7 N1 16 3 10 0 124.376 123.150 1.226 0.033 1.005 S2 C1 #7 N2 16 3 10 0 126.161 123.150 3.011 0.196 1.005 N1 C1 #7 N2 10 3 10 0 109.460 114.923 -5.463 1.095 1.612 P1 C2 #8 N2 25 2 10 0 109.126 100.818 8.308 1.631 1.144 P1 C2 #8 C5 25 2 2 0 124.622 123.830 0.792 0.010 0.700 N2 C2 #8 C5 10 2 2 0 126.246 120.828 5.418 0.621 1.003 N1 C3 #9 H1 10 1 5 0 109.970 107.646 2.324 0.086 0.740 N1 C3 #9 H2 10 1 5 0 109.138 107.646 1.492 0.036 0.740 N1 C3 #9 H3 10 1 5 0 109.877 107.646 2.231 0.079 0.740 H1 C3 #9 H2 5 1 5 0 109.525 108.836 0.689 0.005 0.516 H1 C3 #9 H3 5 1 5 0 108.645 108.836 -0.191 0.000 0.516 H2 C3 #9 H3 5 1 5 0 109.673 108.836 0.837 0.008 0.516 N2 C4 #10 H4 10 1 5 0 113.177 107.646 5.531 0.477 0.740 N2 C4 #10 H5 10 1 5 0 108.948 107.646 1.302 0.027 0.740 N2 C4 #10 H6 10 1 5 0 109.064 107.646 1.418 0.032 0.740 H4 C4 #10 H5 5 1 5 0 107.974 108.836 -0.862 0.008 0.516 H4 C4 #10 H6 5 1 5 0 107.668 108.836 -1.168 0.016 0.516 H5 C4 #10 H6 5 1 5 0 109.979 108.836 1.143 0.015 0.516 C2 C5 #11 H7 2 2 5 0 120.018 121.004 -0.986 0.011 0.535 C2 C5 #11 H8 2 2 5 0 123.415 121.004 2.411 0.067 0.535 H7 C5 #11 H8 5 2 5 0 116.565 119.523 -2.958 0.071 0.365 N3 C6 #12 C7 8 1 1 0 112.751 108.290 4.461 0.328 0.777 N3 C6 #12 H9 8 1 5 0 110.755 110.297 0.458 0.003 0.653 N3 C6 #12 H10 8 1 5 0 110.505 110.297 0.208 0.001 0.653 C7 C6 #12 H9 1 1 5 0 108.205 110.549 -2.344 0.078 0.636 C7 C6 #12 H10 1 1 5 0 109.308 110.549 -1.241 0.022 0.636 H9 C6 #12 H10 5 1 5 0 105.000 108.836 -3.836 0.171 0.516 C6 C7 #13 H11 1 1 5 0 109.796 110.549 -0.753 0.008 0.636 C6 C7 #13 H12 1 1 5 0 111.654 110.549 1.105 0.017 0.636 C6 C7 #13 H13 1 1 5 0 111.913 110.549 1.364 0.026 0.636 H11 C7 #13 H12 5 1 5 0 107.527 108.836 -1.309 0.020 0.516 H11 C7 #13 H13 5 1 5 0 107.560 108.836 -1.276 0.019 0.516 H12 C7 #13 H13 5 1 5 0 108.207 108.836 -0.629 0.004 0.516 N3 C8 #14 C9 8 1 1 0 111.910 108.290 3.620 0.218 0.777 N3 C8 #14 H14 8 1 5 0 110.319 110.297 0.022 0.000 0.653 N3 C8 #14 H15 8 1 5 0 111.305 110.297 1.008 0.014 0.653 C9 C8 #14 H14 1 1 5 0 109.681 110.549 -0.868 0.011 0.636 C9 C8 #14 H15 1 1 5 0 108.631 110.549 -1.918 0.052 0.636 H14 C8 #14 H15 5 1 5 0 104.737 108.836 -4.099 0.195 0.516 C8 C9 #15 H16 1 1 5 0 109.923 110.549 -0.626 0.005 0.636 C8 C9 #15 H17 1 1 5 0 111.810 110.549 1.261 0.022 0.636 C8 C9 #15 H18 1 1 5 0 111.425 110.549 0.876 0.011 0.636 H16 C9 #15 H17 5 1 5 0 107.652 108.836 -1.184 0.016 0.516 H16 C9 #15 H18 5 1 5 0 107.719 108.836 -1.117 0.014 0.516 H17 C9 #15 H18 5 1 5 0 108.147 108.836 -0.689 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 11.2917 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 P1 #1 N1 72 25 10 0 112.737 -1.887 0.009 -0.010 0.250 N1 P1 #1 S1 10 25 72 0 112.737 -1.887 0.006 -0.007 0.250 S1 P1 #1 N3 72 25 8 0 118.789 1.022 0.009 0.006 0.250 N3 P1 #1 S1 8 25 72 0 118.789 1.022 -0.005 -0.003 0.250 S1 P1 #1 C2 72 25 2 0 116.728 -2.521 0.009 -0.014 0.250 C2 P1 #1 S1 2 25 72 0 116.728 -2.521 0.030 -0.047 0.250 N1 P1 #1 N3 10 25 8 0 104.354 -0.539 0.006 -0.003 0.300 N3 P1 #1 N1 8 25 10 0 104.354 -0.539 -0.005 0.002 0.300 N1 P1 #1 C2 10 25 2 0 90.217 4.378 0.006 0.020 0.300 C2 P1 #1 N1 2 25 10 0 90.217 4.378 0.030 0.098 0.300 N3 P1 #1 C2 8 25 2 0 109.728 0.580 -0.005 -0.002 0.300 C2 P1 #1 N3 2 25 8 0 109.728 0.580 0.030 0.013 0.300 P1 N1 #4 C1 25 10 3 0 114.734 -7.423 0.006 -0.058 0.500 C1 N1 #4 P1 3 10 25 0 114.734 -7.423 0.015 -0.082 0.300 P1 N1 #4 C3 25 10 1 0 120.888 -4.502 0.006 -0.035 0.500 C3 N1 #4 P1 1 10 25 0 120.888 -4.502 0.017 -0.058 0.300 C1 N1 #4 C3 3 10 1 0 124.155 4.555 0.015 0.057 0.340 C3 N1 #4 C1 1 10 3 0 124.155 4.555 0.017 -0.004 -0.021 C1 N2 #5 C2 3 10 2 0 116.380 -4.323 0.027 -0.090 0.300 C2 N2 #5 C1 2 10 3 0 116.380 -4.323 0.023 -0.075 0.300 C1 N2 #5 C4 3 10 1 0 123.673 4.073 0.027 0.096 0.340 C4 N2 #5 C1 1 10 3 0 123.673 4.073 0.030 -0.006 -0.021 C2 N2 #5 C4 2 10 1 0 119.930 1.014 0.023 0.017 0.300 C4 N2 #5 C2 1 10 2 0 119.930 1.014 0.030 0.023 0.300 P1 N3 #6 C6 25 8 1 0 123.304 5.822 -0.005 -0.035 0.500 C6 N3 #6 P1 1 8 25 0 123.304 5.822 0.009 0.039 0.300 P1 N3 #6 C8 25 8 1 0 123.287 5.805 -0.005 -0.035 0.500 C8 N3 #6 P1 1 8 25 0 123.287 5.805 0.008 0.033 0.300 C6 N3 #6 C8 1 8 1 0 113.392 6.374 0.009 0.044 0.312 C8 N3 #6 C6 1 8 1 0 113.392 6.374 0.008 0.037 0.312 S2 C1 #7 N1 16 3 10 0 124.376 1.226 0.012 0.018 0.500 N1 C1 #7 S2 10 3 16 0 124.376 1.226 0.015 0.014 0.300 S2 C1 #7 N2 16 3 10 0 126.161 3.011 0.012 0.045 0.500 N2 C1 #7 S2 10 3 16 0 126.161 3.011 0.027 0.062 0.300 N1 C1 #7 N2 10 3 10 0 109.460 -5.463 0.015 -0.211 1.050 N2 C1 #7 N1 10 3 10 0 109.460 -5.463 0.027 -0.396 1.050 P1 C2 #8 N2 25 2 10 0 109.126 8.308 0.030 0.309 0.500 N2 C2 #8 P1 10 2 25 0 109.126 8.308 0.023 0.143 0.300 P1 C2 #8 C5 25 2 2 0 124.622 0.792 0.030 0.029 0.500 C5 C2 #8 P1 2 2 25 0 124.622 0.792 0.008 0.005 0.300 N2 C2 #8 C5 10 2 2 0 126.246 5.418 0.023 0.093 0.300 C5 C2 #8 N2 2 2 10 0 126.246 5.418 0.008 0.034 0.300 N1 C3 #9 H1 10 1 5 0 109.970 2.324 0.017 0.026 0.261 H1 C3 #9 N1 5 1 10 0 109.970 2.324 -0.001 0.000 0.043 N1 C3 #9 H2 10 1 5 0 109.138 1.492 0.017 0.017 0.261 H2 C3 #9 N1 5 1 10 0 109.138 1.492 0.001 0.000 0.043 N1 C3 #9 H3 10 1 5 0 109.877 2.231 0.017 0.025 0.261 H3 C3 #9 N1 5 1 10 0 109.877 2.231 0.000 0.000 0.043 H1 C3 #9 H2 5 1 5 0 109.525 0.689 -0.001 0.000 0.115 H2 C3 #9 H1 5 1 5 0 109.525 0.689 0.001 0.000 0.115 H1 C3 #9 H3 5 1 5 0 108.645 -0.191 -0.001 0.000 0.115 H3 C3 #9 H1 5 1 5 0 108.645 -0.191 0.000 0.000 0.115 H2 C3 #9 H3 5 1 5 0 109.673 0.837 0.001 0.000 0.115 H3 C3 #9 H2 5 1 5 0 109.673 0.837 0.000 0.000 0.115 N2 C4 #10 H4 10 1 5 0 113.177 5.531 0.030 0.110 0.261 H4 C4 #10 N2 5 1 10 0 113.177 5.531 -0.002 -0.001 0.043 N2 C4 #10 H5 10 1 5 0 108.948 1.302 0.030 0.026 0.261 H5 C4 #10 N2 5 1 10 0 108.948 1.302 0.002 0.000 0.043 N2 C4 #10 H6 10 1 5 0 109.064 1.418 0.030 0.028 0.261 H6 C4 #10 N2 5 1 10 0 109.064 1.418 0.002 0.000 0.043 H4 C4 #10 H5 5 1 5 0 107.974 -0.862 -0.002 0.001 0.115 H5 C4 #10 H4 5 1 5 0 107.974 -0.862 0.002 0.000 0.115 H4 C4 #10 H6 5 1 5 0 107.668 -1.168 -0.002 0.001 0.115 H6 C4 #10 H4 5 1 5 0 107.668 -1.168 0.002 -0.001 0.115 H5 C4 #10 H6 5 1 5 0 109.979 1.143 0.002 0.001 0.115 H6 C4 #10 H5 5 1 5 0 109.979 1.143 0.002 0.001 0.115 C2 C5 #11 H7 2 2 5 0 120.018 -0.986 0.008 -0.004 0.207 H7 C5 #11 C2 5 2 2 0 120.018 -0.986 0.004 -0.001 0.157 C2 C5 #11 H8 2 2 5 0 123.415 2.411 0.008 0.010 0.207 H8 C5 #11 C2 5 2 2 0 123.415 2.411 0.000 0.000 0.157 H7 C5 #11 H8 5 2 5 0 116.565 -2.958 0.004 -0.004 0.140 H8 C5 #11 H7 5 2 5 0 116.565 -2.958 0.000 0.000 0.140 N3 C6 #12 C7 8 1 1 0 112.751 4.461 0.009 0.028 0.282 C7 C6 #12 N3 1 1 8 0 112.751 4.461 0.015 0.023 0.136 N3 C6 #12 H9 8 1 5 0 110.755 0.458 0.009 0.004 0.358 H9 C6 #12 N3 5 1 8 0 110.755 0.458 0.001 0.000 0.027 N3 C6 #12 H10 8 1 5 0 110.505 0.208 0.009 0.002 0.358 H10 C6 #12 N3 5 1 8 0 110.505 0.208 0.004 0.000 0.027 C7 C6 #12 H9 1 1 5 0 108.205 -2.344 0.015 -0.020 0.227 H9 C6 #12 C7 5 1 1 0 108.205 -2.344 0.001 -0.001 0.070 C7 C6 #12 H10 1 1 5 0 109.308 -1.241 0.015 -0.011 0.227 H10 C6 #12 C7 5 1 1 0 109.308 -1.241 0.004 -0.001 0.070 H9 C6 #12 H10 5 1 5 0 105.000 -3.836 0.001 -0.001 0.115 H10 C6 #12 H9 5 1 5 0 105.000 -3.836 0.004 -0.004 0.115 C6 C7 #13 H11 1 1 5 0 109.796 -0.753 0.015 -0.007 0.227 H11 C7 #13 C6 5 1 1 0 109.796 -0.753 0.002 0.000 0.070 C6 C7 #13 H12 1 1 5 0 111.654 1.105 0.015 0.010 0.227 H12 C7 #13 C6 5 1 1 0 111.654 1.105 0.000 0.000 0.070 C6 C7 #13 H13 1 1 5 0 111.913 1.364 0.015 0.012 0.227 H13 C7 #13 C6 5 1 1 0 111.913 1.364 0.001 0.000 0.070 H11 C7 #13 H12 5 1 5 0 107.527 -1.309 0.002 -0.001 0.115 H12 C7 #13 H11 5 1 5 0 107.527 -1.309 0.000 0.000 0.115 H11 C7 #13 H13 5 1 5 0 107.560 -1.276 0.002 -0.001 0.115 H13 C7 #13 H11 5 1 5 0 107.560 -1.276 0.001 0.000 0.115 H12 C7 #13 H13 5 1 5 0 108.207 -0.629 0.000 0.000 0.115 H13 C7 #13 H12 5 1 5 0 108.207 -0.629 0.001 0.000 0.115 N3 C8 #14 C9 8 1 1 0 111.910 3.620 0.008 0.019 0.282 C9 C8 #14 N3 1 1 8 0 111.910 3.620 0.015 0.018 0.136 N3 C8 #14 H14 8 1 5 0 110.319 0.022 0.008 0.000 0.358 H14 C8 #14 N3 5 1 8 0 110.319 0.022 0.002 0.000 0.027 N3 C8 #14 H15 8 1 5 0 111.305 1.008 0.008 0.007 0.358 H15 C8 #14 N3 5 1 8 0 111.305 1.008 0.003 0.000 0.027 C9 C8 #14 H14 1 1 5 0 109.681 -0.868 0.015 -0.007 0.227 H14 C8 #14 C9 5 1 1 0 109.681 -0.868 0.002 0.000 0.070 C9 C8 #14 H15 1 1 5 0 108.631 -1.918 0.015 -0.016 0.227 H15 C8 #14 C9 5 1 1 0 108.631 -1.918 0.003 -0.001 0.070 H14 C8 #14 H15 5 1 5 0 104.737 -4.099 0.002 -0.002 0.115 H15 C8 #14 H14 5 1 5 0 104.737 -4.099 0.003 -0.004 0.115 C8 C9 #15 H16 1 1 5 0 109.923 -0.626 0.015 -0.005 0.227 H16 C9 #15 C8 5 1 1 0 109.923 -0.626 0.002 0.000 0.070 C8 C9 #15 H17 1 1 5 0 111.810 1.261 0.015 0.011 0.227 H17 C9 #15 C8 5 1 1 0 111.810 1.261 0.001 0.000 0.070 C8 C9 #15 H18 1 1 5 0 111.425 0.876 0.015 0.007 0.227 H18 C9 #15 C8 5 1 1 0 111.425 0.876 0.002 0.000 0.070 H16 C9 #15 H17 5 1 5 0 107.652 -1.184 0.002 -0.001 0.115 H17 C9 #15 H16 5 1 5 0 107.652 -1.184 0.001 0.000 0.115 H16 C9 #15 H18 5 1 5 0 107.719 -1.117 0.002 -0.001 0.115 H18 C9 #15 H16 5 1 5 0 107.719 -1.117 0.002 -0.001 0.115 H17 C9 #15 H18 5 1 5 0 108.147 -0.689 0.001 0.000 0.115 H18 C9 #15 H17 5 1 5 0 108.147 -0.689 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3555 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C1 C3 #9 25 10 3 1 -4.468 -0.009 -0.020 P1 N1 C3 C1 #7 25 10 1 3 4.729 -0.010 -0.020 C1 N1 C3 P1 #1 3 10 1 25 -4.905 -0.011 -0.020 C1 N2 C2 C4 #10 3 10 2 1 -1.261 -0.001 -0.020 C1 N2 C4 C2 #8 3 10 1 2 1.357 -0.001 -0.020 C2 N2 C4 C1 #7 2 10 1 3 -1.303 -0.001 -0.020 P1 N3 C6 C8 #14 25 8 1 1 -1.369 0.000 0.000 P1 N3 C8 C6 #12 25 8 1 1 1.369 0.000 0.000 C6 N3 C8 P1 #1 1 8 1 25 -1.247 0.000 0.000 S2 C1 N1 N2 #5 16 3 10 10 0.579 0.001 0.130 S2 C1 N2 N1 #4 16 3 10 10 -0.592 0.001 0.130 N1 C1 N2 S2 #3 10 3 10 16 0.507 0.001 0.130 P1 C2 N2 C5 #11 25 2 10 2 0.699 0.000 0.020 P1 C2 C5 N2 #5 25 2 2 10 -0.802 0.000 0.020 N2 C2 C5 P1 #1 10 2 2 25 0.819 0.000 0.020 C2 C5 H7 H8 #23 2 2 5 5 -0.426 0.000 0.006 C2 C5 H8 H7 #22 2 2 5 5 0.442 0.000 0.006 H7 C5 H8 C2 #8 5 2 5 2 -0.413 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0278 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 N1 #4 C1 #7 S2 25 10 3 16 0 177.512 0.011 0.000 6.000 0.000 P1 N1 #4 C1 #7 N2 25 10 3 10 0 -3.102 0.018 0.000 6.000 0.000 P1 N1 #4 C3 #9 H1 25 10 1 5 0 12.182 0.271 0.000 0.000 0.300 P1 N1 #4 C3 #9 H2 25 10 1 5 0 -107.985 0.271 0.000 0.000 0.300 P1 N1 #4 C3 #9 H3 25 10 1 5 0 131.725 0.273 0.000 0.000 0.300 P1 N3 #6 C6 #12 C7 25 8 1 1 0 -100.010 0.084 0.000 -0.300 0.500 P1 N3 #6 C6 #12 H9 25 8 1 5 0 21.404 0.319 0.000 -0.300 0.500 P1 N3 #6 C6 #12 H10 25 8 1 5 0 137.332 0.266 0.000 -0.300 0.500 P1 N3 #6 C8 #14 C9 25 8 1 1 0 -87.722 -0.079 0.000 -0.300 0.500 P1 N3 #6 C8 #14 H14 25 8 1 5 0 34.691 0.092 0.000 -0.300 0.500 P1 N3 #6 C8 #14 H15 25 8 1 5 0 150.512 0.171 0.000 -0.300 0.500 P1 C2 #8 N2 #5 C1 25 2 10 3 0 -0.047 0.000 0.000 6.000 0.000 P1 C2 #8 N2 #5 C4 25 2 10 1 0 -178.592 0.004 0.000 6.000 0.000 P1 C2 #8 C5 #11 H7 25 2 2 5 0 -0.247 0.000 0.000 12.000 0.000 P1 C2 #8 C5 #11 H8 25 2 2 5 0 179.242 0.002 0.000 12.000 0.000 S1 P1 #1 N1 #4 C1 72 25 10 3 0 -116.621 0.000 0.000 0.000 0.000 S1 P1 #1 N1 #4 C3 72 25 10 1 0 58.171 0.000 0.000 0.000 0.000 S1 P1 #1 N3 #6 C6 72 25 8 1 0 -171.956 0.014 0.000 0.000 0.316 S1 P1 #1 N3 #6 C8 72 25 8 1 0 6.406 0.307 0.000 0.000 0.316 S1 P1 #1 C2 #8 N2 72 25 2 10 0 114.334 0.000 0.000 0.000 0.000 S1 P1 #1 C2 #8 C5 72 25 2 2 0 -64.817 0.000 0.000 0.000 0.000 S2 C1 #7 N1 #4 C3 16 3 10 1 0 2.914 0.016 0.000 6.000 0.000 S2 C1 #7 N2 #5 C2 16 3 10 2 0 -178.662 0.003 0.000 6.000 0.000 S2 C1 #7 N2 #5 C4 16 3 10 1 0 -0.177 0.000 0.000 6.000 0.000 N1 P1 #1 N3 #6 C6 10 25 8 1 0 -45.383 0.044 0.000 0.000 0.316 N1 P1 #1 N3 #6 C8 10 25 8 1 0 132.980 0.281 0.000 0.000 0.316 N1 P1 #1 C2 #8 N2 10 25 2 10 0 -1.430 0.000 0.000 0.000 0.000 N1 P1 #1 C2 #8 C5 10 25 2 2 0 179.420 0.000 0.000 0.000 0.000 N1 C1 #7 N2 #5 C2 10 3 10 2 0 1.966 0.007 0.000 6.000 0.000 N1 C1 #7 N2 #5 C4 10 3 10 1 0 -179.549 0.000 0.000 6.000 0.000 N2 C1 #7 N1 #4 C3 10 3 10 1 0 -177.701 0.010 0.000 6.000 0.000 N2 C2 #8 P1 #1 N3 10 2 25 8 0 -106.781 0.000 0.000 0.000 0.000 N2 C2 #8 C5 #11 H7 10 2 2 5 0 -179.252 0.002 0.000 12.000 0.000 N2 C2 #8 C5 #11 H8 10 2 2 5 0 0.237 0.000 0.000 12.000 0.000 N3 P1 #1 N1 #4 C1 8 25 10 3 0 113.120 0.000 0.000 0.000 0.000 N3 P1 #1 N1 #4 C3 8 25 10 1 0 -72.088 0.000 0.000 0.000 0.000 N3 P1 #1 C2 #8 C5 8 25 2 2 0 74.069 0.000 0.000 0.000 0.000 N3 C6 #12 C7 #13 H11 8 1 1 5 0 -179.796 0.000 -0.744 -1.235 0.337 N3 C6 #12 C7 #13 H12 8 1 1 5 0 61.042 -1.497 -0.744 -1.235 0.337 N3 C6 #12 C7 #13 H13 8 1 1 5 0 -60.428 -1.490 -0.744 -1.235 0.337 N3 C8 #14 C9 #15 H16 8 1 1 5 0 -179.649 0.000 -0.744 -1.235 0.337 N3 C8 #14 C9 #15 H17 8 1 1 5 0 60.848 -1.495 -0.744 -1.235 0.337 N3 C8 #14 C9 #15 H18 8 1 1 5 0 -60.310 -1.488 -0.744 -1.235 0.337 C1 N1 #4 P1 #1 C2 3 10 25 2 0 2.669 0.000 0.000 0.000 0.000 C1 N1 #4 C3 #9 H1 3 10 1 5 0 -173.536 0.011 -2.099 1.363 0.021 C1 N1 #4 C3 #9 H2 3 10 1 5 0 66.297 -0.328 -2.099 1.363 0.021 C1 N1 #4 C3 #9 H3 3 10 1 5 0 -53.992 -0.774 -2.099 1.363 0.021 C1 N2 #5 C2 #8 C5 3 10 2 2 0 179.086 0.002 0.000 6.000 0.000 C1 N2 #5 C4 #10 H4 3 10 1 5 0 3.150 -2.072 -2.099 1.363 0.021 C1 N2 #5 C4 #10 H5 3 10 1 5 0 -116.975 0.530 -2.099 1.363 0.021 C1 N2 #5 C4 #10 H6 3 10 1 5 0 122.969 0.502 -2.099 1.363 0.021 C2 P1 #1 N1 #4 C3 2 25 10 1 0 177.461 0.000 0.000 0.000 0.000 C2 P1 #1 N3 #6 C6 2 25 8 1 0 50.122 0.021 0.000 0.000 0.316 C2 P1 #1 N3 #6 C8 2 25 8 1 0 -131.516 0.288 0.000 0.000 0.316 C2 N2 #5 C4 #10 H4 2 10 1 5 0 -178.416 0.001 0.000 0.000 0.300 C2 N2 #5 C4 #10 H5 2 10 1 5 0 61.458 0.000 0.000 0.000 0.300 C2 N2 #5 C4 #10 H6 2 10 1 5 0 -58.597 0.000 0.000 0.000 0.300 C4 N2 #5 C2 #8 C5 1 10 2 2 0 0.541 0.001 0.000 6.000 0.000 C6 N3 #6 C8 #14 C9 1 8 1 1 0 90.787 0.711 -0.439 0.786 0.272 C6 N3 #6 C8 #14 H14 1 8 1 5 0 -146.801 0.244 0.393 -0.385 0.562 C6 N3 #6 C8 #14 H15 1 8 1 5 0 -30.979 0.530 0.393 -0.385 0.562 C7 C6 #12 N3 #6 C8 1 1 8 1 0 81.482 0.594 -0.439 0.786 0.272 C8 N3 #6 C6 #12 H9 1 8 1 5 0 -157.104 0.136 0.393 -0.385 0.562 C8 N3 #6 C6 #12 H10 1 8 1 5 0 -41.176 0.303 0.393 -0.385 0.562 H9 C6 #12 C7 #13 H11 5 1 1 5 0 57.354 -0.763 0.284 -1.386 0.314 H9 C6 #12 C7 #13 H12 5 1 1 5 0 -61.808 -0.867 0.284 -1.386 0.314 H9 C6 #12 C7 #13 H13 5 1 1 5 0 176.721 -0.002 0.284 -1.386 0.314 H10 C6 #12 C7 #13 H11 5 1 1 5 0 -56.470 -0.740 0.284 -1.386 0.314 H10 C6 #12 C7 #13 H12 5 1 1 5 0 -175.632 -0.004 0.284 -1.386 0.314 H10 C6 #12 C7 #13 H13 5 1 1 5 0 62.898 -0.890 0.284 -1.386 0.314 H14 C8 #14 C9 #15 H16 5 1 1 5 0 57.575 -0.768 0.284 -1.386 0.314 H14 C8 #14 C9 #15 H17 5 1 1 5 0 -61.928 -0.869 0.284 -1.386 0.314 H14 C8 #14 C9 #15 H18 5 1 1 5 0 176.914 -0.002 0.284 -1.386 0.314 H15 C8 #14 C9 #15 H16 5 1 1 5 0 -56.360 -0.737 0.284 -1.386 0.314 H15 C8 #14 C9 #15 H17 5 1 1 5 0 -175.862 -0.003 0.284 -1.386 0.314 H15 C8 #14 C9 #15 H18 5 1 1 5 0 62.980 -0.892 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -9.4213 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -77.448 21.201 61.000 -39.799 -89.157 -9.492 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #3 P1 #1 4.240 -0.210 0.264 -0.474 -29.739 4.315 0.212 S2 #3 S1 #2 5.486 -0.155 0.033 -0.189 15.438 4.680 0.268 N2 #5 S1 #2 4.038 -0.074 0.324 -0.398 19.355 4.379 0.118 N3 #6 S2 #3 5.107 -0.076 0.018 -0.094 19.770 4.401 0.125 N3 #6 N2 #5 3.615 -0.035 0.226 -0.261 25.754 3.962 0.072 C1 #7 S1 #2 4.027 -0.061 0.368 -0.428 -20.686 4.407 0.119 C1 #7 N3 #6 3.616 -0.021 0.251 -0.273 -27.444 4.006 0.070 C2 #8 S2 #3 3.967 -0.001 0.546 -0.547 0.895 4.459 0.128 C3 #9 S1 #2 3.582 0.489 1.368 -0.879 -13.937 4.393 0.117 C3 #9 S2 #3 3.152 2.998 4.955 -1.958 -8.869 4.372 0.118 C3 #9 N2 #5 3.667 -0.055 0.159 -0.214 -9.433 3.914 0.070 C3 #9 N3 #6 3.342 0.157 0.594 -0.437 -17.800 3.984 0.070 C3 #9 C2 #8 3.902 -0.061 0.115 -0.177 -0.719 4.075 0.067 C4 #10 P1 #1 3.993 -0.124 0.080 -0.204 24.925 3.842 0.131 C4 #10 S2 #3 3.202 2.489 4.262 -1.772 -8.734 4.372 0.118 C4 #10 N1 #4 3.675 -0.056 0.155 -0.211 -12.362 3.914 0.070 C5 #11 S1 #2 3.781 0.239 1.002 -0.762 13.209 4.478 0.127 C5 #11 S2 #3 5.164 -0.079 0.019 -0.097 7.261 4.459 0.128 C5 #11 N1 #4 3.798 -0.053 0.155 -0.208 11.962 4.055 0.068 C5 #11 N3 #6 3.502 0.104 0.499 -0.395 16.994 4.115 0.069 C5 #11 C1 #7 3.643 -0.001 0.286 -0.287 -10.115 4.095 0.067 C5 #11 C4 #10 2.916 1.844 3.001 -1.158 -7.561 4.075 0.067 C6 #12 S1 #2 4.488 -0.114 0.089 -0.203 -10.036 4.393 0.117 C6 #12 S2 #3 4.976 -0.079 0.022 -0.101 -6.779 4.372 0.118 C6 #12 N1 #4 3.118 0.446 1.057 -0.611 -13.077 3.914 0.070 C6 #12 N2 #5 3.769 -0.066 0.113 -0.179 -11.014 3.914 0.070 C6 #12 C1 #7 3.731 -0.056 0.144 -0.200 11.855 3.961 0.068 C6 #12 C2 #8 3.315 0.291 0.799 -0.508 -0.759 4.075 0.067 C6 #12 C3 #9 3.761 -0.062 0.121 -0.183 7.061 3.938 0.068 C6 #12 C5 #11 4.007 -0.066 0.082 -0.148 -6.629 4.075 0.067 C7 #13 P1 #1 3.648 -0.115 0.252 -0.367 0.000 3.842 0.131 C7 #13 N1 #4 4.290 -0.055 0.021 -0.077 0.000 3.914 0.070 C7 #13 N2 #5 4.196 -0.060 0.028 -0.088 0.000 3.914 0.070 C7 #13 C2 #8 3.620 0.002 0.290 -0.288 0.000 4.075 0.067 C7 #13 C5 #11 3.837 -0.055 0.142 -0.197 0.000 4.075 0.067 C8 #14 S1 #2 3.439 0.989 2.132 -1.143 -13.054 4.393 0.117 C8 #14 N1 #4 3.917 -0.070 0.069 -0.139 -10.444 3.914 0.070 C8 #14 C2 #8 4.036 -0.066 0.075 -0.142 -0.625 4.075 0.067 C8 #14 C3 #9 4.283 -0.055 0.023 -0.078 6.210 3.938 0.068 C8 #14 C5 #11 4.476 -0.052 0.020 -0.072 -5.943 4.075 0.067 C8 #14 C7 #13 3.180 0.340 0.883 -0.543 0.000 3.938 0.068 C9 #15 P1 #1 3.517 -0.070 0.397 -0.466 0.000 3.842 0.131 C9 #15 S1 #2 3.862 0.035 0.576 -0.541 0.000 4.393 0.117 C9 #15 N1 #4 4.258 -0.057 0.023 -0.080 0.000 3.914 0.070 C9 #15 C3 #9 4.092 -0.064 0.041 -0.105 0.000 3.938 0.068 C9 #15 C6 #12 3.261 0.206 0.668 -0.462 0.000 3.938 0.068 C9 #15 C7 #13 4.336 -0.053 0.019 -0.072 0.000 3.938 0.068 H1 #16 P1 #1 2.759 0.361 0.877 -0.516 0.000 3.449 0.061 H1 #16 S1 #2 3.296 0.284 0.635 -0.350 0.000 4.182 0.037 H1 #16 S2 #3 4.223 -0.038 0.031 -0.069 0.000 4.159 0.038 H1 #16 N3 #6 3.018 0.096 0.293 -0.196 0.000 3.667 0.028 H1 #16 C1 #7 3.387 -0.020 0.066 -0.087 0.000 3.633 0.027 H1 #16 C6 #12 3.644 -0.028 0.024 -0.052 0.000 3.599 0.028 H1 #16 C8 #14 3.621 -0.028 0.026 -0.054 0.000 3.599 0.028 H1 #16 C9 #15 3.160 0.009 0.141 -0.131 0.000 3.599 0.028 H2 #17 P1 #1 3.384 -0.060 0.077 -0.137 0.000 3.449 0.061 H2 #17 S1 #2 3.748 -0.006 0.146 -0.153 0.000 4.182 0.037 H2 #17 S2 #3 3.191 0.435 0.858 -0.424 0.000 4.159 0.038 H2 #17 C1 #7 2.851 0.224 0.489 -0.264 0.000 3.633 0.027 H3 #18 P1 #1 3.548 -0.059 0.042 -0.101 0.000 3.449 0.061 H3 #18 S1 #2 4.624 -0.029 0.010 -0.039 0.000 4.182 0.037 H3 #18 S2 #3 2.991 0.992 1.631 -0.640 0.000 4.159 0.038 H3 #18 N3 #6 3.802 -0.026 0.017 -0.044 0.000 3.667 0.028 H3 #18 C1 #7 2.784 0.318 0.626 -0.308 0.000 3.633 0.027 H3 #18 C6 #12 3.815 -0.025 0.013 -0.038 0.000 3.599 0.028 H4 #19 S2 #3 2.718 2.674 3.849 -1.175 0.000 4.159 0.038 H4 #19 C1 #7 2.675 0.541 0.938 -0.398 0.000 3.633 0.027 H4 #19 C2 #8 3.397 -0.004 0.097 -0.101 0.000 3.793 0.025 H4 #19 C5 #11 3.993 -0.022 0.013 -0.035 0.000 3.793 0.025 H5 #20 S2 #3 3.900 -0.030 0.085 -0.116 0.000 4.159 0.038 H5 #20 C1 #7 3.202 0.006 0.131 -0.125 0.000 3.633 0.027 H5 #20 C2 #8 2.764 0.550 0.930 -0.381 0.000 3.793 0.025 H5 #20 C5 #11 2.910 0.281 0.555 -0.274 0.000 3.793 0.025 H6 #21 S2 #3 3.964 -0.034 0.070 -0.104 0.000 4.159 0.038 H6 #21 C1 #7 3.238 -0.001 0.115 -0.116 0.000 3.633 0.027 H6 #21 C2 #8 2.746 0.593 0.990 -0.396 0.000 3.793 0.025 H6 #21 C5 #11 2.867 0.345 0.646 -0.301 0.000 3.793 0.025 H7 #22 P1 #1 2.937 0.089 0.433 -0.344 16.860 3.449 0.061 H7 #22 S1 #2 3.608 0.035 0.230 -0.196 -9.223 4.182 0.037 H7 #22 N2 #5 3.398 -0.027 0.054 -0.081 -5.083 3.563 0.030 H7 #22 N3 #6 3.447 -0.023 0.060 -0.083 -11.507 3.667 0.028 H8 #23 P1 #1 3.774 -0.048 0.019 -0.067 13.170 3.449 0.061 H8 #23 N2 #5 2.765 0.288 0.596 -0.308 -6.226 3.563 0.030 H8 #23 C4 #10 2.665 0.516 0.909 -0.393 5.507 3.599 0.028 H8 #23 H5 #20 2.480 0.054 0.193 -0.139 0.000 2.970 0.022 H8 #23 H6 #21 2.416 0.095 0.260 -0.165 0.000 2.970 0.022 H9 #24 P1 #1 2.815 0.249 0.703 -0.454 0.000 3.449 0.061 H9 #24 S2 #3 4.002 -0.036 0.062 -0.098 0.000 4.159 0.038 H9 #24 N1 #4 2.599 0.657 1.114 -0.457 0.000 3.563 0.030 H9 #24 N2 #5 3.174 -0.001 0.125 -0.126 0.000 3.563 0.030 H9 #24 C1 #7 2.948 0.127 0.340 -0.213 0.000 3.633 0.027 H9 #24 C2 #8 3.136 0.077 0.246 -0.169 0.000 3.793 0.025 H9 #24 C3 #9 3.285 -0.014 0.088 -0.102 0.000 3.599 0.028 H9 #24 C5 #11 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H9 #24 C8 #14 3.354 -0.021 0.068 -0.089 0.000 3.599 0.028 H10 #25 P1 #1 3.555 -0.058 0.041 -0.099 0.000 3.449 0.061 H10 #25 N1 #4 3.758 -0.027 0.015 -0.042 0.000 3.563 0.030 H10 #25 C8 #14 2.578 0.766 1.251 -0.484 0.000 3.599 0.028 H10 #25 C9 #15 2.969 0.093 0.288 -0.196 0.000 3.599 0.028 H11 #26 N3 #6 3.420 -0.021 0.067 -0.087 0.000 3.667 0.028 H11 #26 H9 #24 2.447 0.073 0.225 -0.152 0.000 2.970 0.022 H11 #26 H10 #25 2.459 0.066 0.213 -0.147 0.000 2.970 0.022 H12 #27 P1 #1 3.489 -0.060 0.052 -0.112 0.000 3.449 0.061 H12 #27 N2 #5 3.589 -0.030 0.027 -0.057 0.000 3.563 0.030 H12 #27 N3 #6 2.780 0.375 0.708 -0.334 0.000 3.667 0.028 H12 #27 C2 #8 2.966 0.211 0.454 -0.242 0.000 3.793 0.025 H12 #27 C5 #11 2.952 0.228 0.477 -0.250 0.000 3.793 0.025 H12 #27 C8 #14 3.668 -0.028 0.022 -0.050 0.000 3.599 0.028 H12 #27 H7 #22 3.132 -0.020 0.011 -0.030 0.000 2.970 0.022 H12 #27 H9 #24 2.502 0.043 0.175 -0.131 0.000 2.970 0.022 H12 #27 H10 #25 3.073 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #28 N3 #6 2.779 0.375 0.709 -0.334 0.000 3.667 0.028 H13 #28 C8 #14 2.958 0.100 0.301 -0.201 0.000 3.599 0.028 H13 #28 H9 #24 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #28 H10 #25 2.531 0.031 0.153 -0.122 0.000 2.970 0.022 H14 #29 P1 #1 2.860 0.179 0.588 -0.409 0.000 3.449 0.061 H14 #29 S1 #2 3.018 0.938 1.554 -0.616 0.000 4.182 0.037 H14 #29 C6 #12 3.317 -0.017 0.078 -0.096 0.000 3.599 0.028 H14 #29 C7 #13 3.835 -0.025 0.012 -0.037 0.000 3.599 0.028 H15 #30 P1 #1 3.615 -0.056 0.033 -0.089 0.000 3.449 0.061 H15 #30 S1 #2 4.462 -0.033 0.016 -0.049 0.000 4.182 0.037 H15 #30 C6 #12 2.535 0.926 1.465 -0.539 0.000 3.599 0.028 H15 #30 C7 #13 2.842 0.208 0.467 -0.260 0.000 3.599 0.028 H15 #30 H10 #25 2.498 0.045 0.178 -0.133 0.000 2.970 0.022 H15 #30 H13 #28 2.299 0.217 0.444 -0.227 0.000 2.970 0.022 H16 #31 S1 #2 4.528 -0.031 0.013 -0.044 0.000 4.182 0.037 H16 #31 N3 #6 3.410 -0.020 0.069 -0.089 0.000 3.667 0.028 H16 #31 H14 #29 2.472 0.058 0.200 -0.142 0.000 2.970 0.022 H16 #31 H15 #30 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H17 #32 P1 #1 3.292 -0.055 0.109 -0.164 0.000 3.449 0.061 H17 #32 S1 #2 3.256 0.344 0.724 -0.379 0.000 4.182 0.037 H17 #32 N3 #6 2.764 0.404 0.750 -0.346 0.000 3.667 0.028 H17 #32 C3 #9 3.522 -0.028 0.037 -0.065 0.000 3.599 0.028 H17 #32 C6 #12 3.770 -0.026 0.015 -0.041 0.000 3.599 0.028 H17 #32 H1 #16 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H17 #32 H14 #29 2.528 0.032 0.156 -0.123 0.000 2.970 0.022 H17 #32 H15 #30 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H18 #33 P1 #1 3.957 -0.039 0.010 -0.049 0.000 3.449 0.061 H18 #33 N3 #6 2.755 0.423 0.776 -0.353 0.000 3.667 0.028 H18 #33 C6 #12 3.066 0.041 0.200 -0.159 0.000 3.599 0.028 H18 #33 H1 #16 3.119 -0.020 0.011 -0.031 0.000 2.970 0.022 H18 #33 H10 #25 2.451 0.071 0.221 -0.150 0.000 2.970 0.022 H18 #33 H14 #29 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H18 #33 H15 #30 2.514 0.038 0.165 -0.127 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-(2-DEOXY-BETA-D-ERYTHRO-PENTOFURANOSYL)-1H-PYRAZOLO(3,4-B 981051420 New Structure Name/Conformational Index: SANKEX10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 17 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N2 #2 N5A C1 #3 C5B C2 #4 C=OR C3 #5 C=C C4 #6 C=C N3 #7 NC=C C5 #8 C5A C6 #9 C5B O1 #10 O=CR C7 #11 CR C8 #12 CR C9 #13 CR C10 #14 CR C11 #15 CR O2 #16 OR O3 #17 OR O4 #18 OR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HNCC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HOR H13 #31 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N2 #2 65 C1 #3 64 C2 #4 3 C3 #5 2 C4 #6 2 N3 #7 40 C5 #8 63 C6 #9 64 O1 #10 7 C7 #11 1 C8 #12 1 C9 #13 1 C10 #14 1 C11 #15 1 O2 #16 6 O3 #17 6 O4 #18 6 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 28 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 21 H13 #31 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 C6 #9 0.000 O1 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 O2 #16 0.000 O3 #17 0.000 O4 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.314 N2 #2 -0.707 C1 #3 0.139 C2 #4 0.642 C3 #5 -0.136 C4 #6 -0.050 N3 #7 -0.584 C5 #8 -0.068 C6 #9 -0.086 O1 #10 -0.570 C7 #11 0.536 C8 #12 0.000 C9 #13 0.280 C10 #14 0.280 C11 #15 0.280 O2 #16 -0.680 O3 #17 -0.560 O4 #18 -0.680 H1 #19 0.150 H2 #20 0.150 H3 #21 0.150 H4 #22 0.400 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.400 H13 #31 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 98.14774 Bond Stretching 1.93739 Angle Bending 12.43725 Out-of-Plane Bending -0.01308 Stretch-Bend 0.72626 Bond Torsion Rotatable Bonds 1.74483 Ring Bonds 8.24656 Total Torsion 9.99139 Nonbonded vdW Repulsion 48.04429 vdW Attraction -29.91583 Net vdW 18.12846 Electrostatic 54.94007 RMS gradient = 3.21E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 39 65 0 1.363 1.339 0.024 0.224 5.513 N1 #1 C5 #8 39 63 0 1.367 1.364 0.003 0.005 6.301 N1 #1 C7 #11 39 1 0 1.458 1.445 0.013 0.077 6.114 N2 #2 C1 #3 65 64 0 1.342 1.335 0.007 0.025 8.258 C1 #3 C6 #9 64 64 0 1.400 1.418 -0.018 0.099 4.313 C1 #3 H1 #19 64 5 0 1.083 1.080 0.003 0.003 5.506 C2 #4 C3 #5 3 2 1 1.502 1.468 0.034 0.363 4.565 C2 #4 C6 #9 3 64 1 1.445 1.431 0.014 0.068 5.288 C2 #4 O1 #10 3 7 0 1.224 1.222 0.002 0.005 12.950 C3 #5 C4 #6 2 2 0 1.347 1.333 0.014 0.130 9.505 C3 #5 H2 #20 2 5 0 1.081 1.083 -0.002 0.001 5.170 C4 #6 N3 #7 2 40 0 1.383 1.370 0.013 0.073 6.110 C4 #6 H3 #21 2 5 0 1.086 1.083 0.003 0.004 5.170 N3 #7 C5 #8 40 63 0 1.351 1.348 0.003 0.006 6.733 N3 #7 H4 #22 40 28 0 1.018 1.018 0.000 0.000 6.576 C5 #8 C6 #9 63 64 0 1.374 1.377 -0.003 0.004 7.118 C7 #11 C8 #12 1 1 0 1.518 1.508 0.010 0.033 4.258 C7 #11 O3 #17 1 6 0 1.443 1.418 0.025 0.218 5.047 C7 #11 H5 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #12 C9 #13 1 1 0 1.511 1.508 0.003 0.003 4.258 C8 #12 H6 #24 1 5 0 1.098 1.093 0.005 0.008 4.766 C8 #12 H7 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #13 C10 #14 1 1 0 1.527 1.508 0.019 0.108 4.258 C9 #13 O2 #16 1 6 0 1.421 1.418 0.003 0.003 5.047 C9 #13 H8 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #14 C11 #15 1 1 0 1.528 1.508 0.020 0.117 4.258 C10 #14 O3 #17 1 6 0 1.448 1.418 0.030 0.308 5.047 C10 #14 H9 #27 1 5 0 1.097 1.093 0.004 0.005 4.766 C11 #15 O4 #18 1 6 0 1.428 1.418 0.010 0.032 5.047 C11 #15 H10 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #15 H11 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 O2 #16 H12 #30 6 21 0 0.974 0.972 0.002 0.002 7.794 O4 #18 H13 #31 6 21 0 0.976 0.972 0.004 0.011 7.794 TOTAL BOND STRAIN ENERGY = 1.9374 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C5 65 39 63 0 111.794 112.087 -0.293 0.002 1.284 N2 N1 #1 C7 65 39 1 0 120.943 118.049 2.894 0.200 1.111 C5 N1 #1 C7 63 39 1 0 127.257 123.380 3.877 0.274 0.854 N1 N2 #2 C1 39 65 64 0 104.024 101.550 2.474 0.229 1.738 N2 C1 #3 C6 65 64 64 0 112.378 113.570 -1.192 0.029 0.916 N2 C1 #3 H1 65 64 5 0 119.307 118.412 0.895 0.012 0.664 C6 C1 #3 H1 64 64 5 0 128.313 127.405 0.908 0.010 0.546 C3 C2 #4 C6 2 3 64 2 113.404 110.084 3.320 0.244 1.033 C3 C2 #4 O1 2 3 7 1 121.909 122.623 -0.714 0.011 0.936 C6 C2 #4 O1 64 3 7 1 124.686 124.133 0.553 0.007 1.071 C2 C3 #5 C4 3 2 2 1 120.065 111.297 8.768 0.862 0.545 C2 C3 #5 H2 3 2 5 1 116.715 117.291 -0.576 0.004 0.487 C4 C3 #5 H2 2 2 5 0 123.218 121.004 2.214 0.057 0.535 C3 C4 #6 N3 2 2 40 0 123.928 126.830 -2.902 0.146 0.773 C3 C4 #6 H3 2 2 5 0 121.658 121.004 0.654 0.005 0.535 N3 C4 #6 H3 40 2 5 0 114.414 112.322 2.092 0.054 0.568 C4 N3 #7 C5 2 40 63 0 117.636 120.447 -2.811 0.178 1.008 C4 N3 #7 H4 2 40 28 0 117.174 111.053 6.121 0.603 0.767 C5 N3 #7 H4 63 40 28 0 124.682 116.188 8.494 0.997 0.670 N1 C5 #8 N3 39 63 40 0 129.247 119.261 9.986 2.262 1.112 N1 C5 #8 C6 39 63 64 0 107.104 107.255 -0.151 0.000 0.813 N3 C5 #8 C6 40 63 64 0 123.648 130.865 -7.217 1.013 0.845 C1 C6 #9 C2 64 64 3 1 134.016 128.286 5.730 0.535 0.774 C1 C6 #9 C5 64 64 63 0 104.676 108.239 -3.563 0.247 0.866 C2 C6 #9 C5 3 64 63 1 121.303 124.890 -3.587 0.239 0.828 N1 C7 #11 C8 39 1 1 0 115.733 109.170 6.563 0.835 0.927 N1 C7 #11 O3 39 1 6 0 108.095 106.464 1.631 0.086 1.485 N1 C7 #11 H5 39 1 5 0 106.902 106.299 0.603 0.006 0.811 C8 C7 #11 O3 1 1 6 0 106.813 108.133 -1.320 0.038 0.992 C8 C7 #11 H5 1 1 5 0 110.418 110.549 -0.131 0.000 0.636 O3 C7 #11 H5 6 1 5 0 108.702 108.577 0.125 0.000 0.781 C7 C8 #12 C9 1 1 1 0 102.780 109.608 -6.828 0.911 0.851 C7 C8 #12 H6 1 1 5 0 109.895 110.549 -0.654 0.006 0.636 C7 C8 #12 H7 1 1 5 0 114.444 110.549 3.895 0.206 0.636 C9 C8 #12 H6 1 1 5 0 109.587 110.549 -0.962 0.013 0.636 C9 C8 #12 H7 1 1 5 0 113.169 110.549 2.620 0.094 0.636 H6 C8 #12 H7 5 1 5 0 106.918 108.836 -1.918 0.042 0.516 C8 C9 #13 C10 1 1 1 0 102.391 109.608 -7.217 1.021 0.851 C8 C9 #13 O2 1 1 6 0 110.071 108.133 1.938 0.081 0.992 C8 C9 #13 H8 1 1 5 0 111.089 110.549 0.540 0.004 0.636 C10 C9 #13 O2 1 1 6 0 112.481 108.133 4.348 0.399 0.992 C10 C9 #13 H8 1 1 5 0 112.415 110.549 1.866 0.048 0.636 O2 C9 #13 H8 6 1 5 0 108.330 108.577 -0.247 0.001 0.781 C9 C10 #14 C11 1 1 1 0 112.533 109.608 2.925 0.156 0.851 C9 C10 #14 O3 1 1 6 0 108.036 108.133 -0.097 0.000 0.992 C9 C10 #14 H9 1 1 5 0 111.466 110.549 0.917 0.012 0.636 C11 C10 #14 O3 1 1 6 0 108.633 108.133 0.500 0.005 0.992 C11 C10 #14 H9 1 1 5 0 109.369 110.549 -1.180 0.020 0.636 O3 C10 #14 H9 6 1 5 0 106.582 108.577 -1.995 0.069 0.781 C10 C11 #15 O4 1 1 6 0 109.669 108.133 1.536 0.051 0.992 C10 C11 #15 H10 1 1 5 0 111.386 110.549 0.837 0.010 0.636 C10 C11 #15 H11 1 1 5 0 111.228 110.549 0.679 0.006 0.636 O4 C11 #15 H10 6 1 5 0 107.328 108.577 -1.249 0.027 0.781 O4 C11 #15 H11 6 1 5 0 108.123 108.577 -0.454 0.004 0.781 H10 C11 #15 H11 5 1 5 0 108.974 108.836 0.138 0.000 0.516 C9 O2 #16 H12 1 6 21 0 107.906 106.503 1.403 0.034 0.793 C7 O3 #17 C10 1 6 1 0 107.862 106.926 0.936 0.023 1.197 C11 O4 #18 H13 1 6 21 0 105.686 106.503 -0.817 0.012 0.793 TOTAL ANGLE STRAIN ENERGY = 12.4372 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C5 65 39 63 0 111.794 -0.293 0.024 -0.009 0.506 C5 N1 #1 N2 63 39 65 0 111.794 -0.293 0.003 -0.002 0.741 N2 N1 #1 C7 65 39 1 0 120.943 2.894 0.024 0.053 0.300 C7 N1 #1 N2 1 39 65 0 120.943 2.894 0.013 0.029 0.300 C5 N1 #1 C7 63 39 1 0 127.257 3.877 0.003 0.016 0.500 C7 N1 #1 C5 1 39 63 0 127.257 3.877 0.013 0.041 0.313 N1 N2 #2 C1 39 65 64 0 104.024 2.474 0.024 0.080 0.528 C1 N2 #2 N1 64 65 39 0 104.024 2.474 0.007 0.026 0.644 N2 C1 #3 C6 65 64 64 0 112.378 -1.192 0.007 -0.008 0.403 C6 C1 #3 N2 64 64 65 0 112.378 -1.192 -0.018 0.004 0.079 N2 C1 #3 H1 65 64 5 0 119.307 0.895 0.007 0.006 0.436 H1 C1 #3 N2 5 64 65 0 119.307 0.895 0.003 0.000 0.051 C6 C1 #3 H1 64 64 5 0 128.313 0.908 -0.018 -0.015 0.369 H1 C1 #3 C6 5 64 64 0 128.313 0.908 0.003 0.001 0.085 C3 C2 #4 C6 2 3 64 3 113.404 3.320 0.034 0.086 0.300 C6 C2 #4 C3 64 3 2 3 113.404 3.320 0.014 0.034 0.300 C3 C2 #4 O1 2 3 7 1 121.909 -0.714 0.034 -0.013 0.214 O1 C2 #4 C3 7 3 2 1 121.909 -0.714 0.002 -0.003 0.794 C6 C2 #4 O1 64 3 7 2 124.686 0.553 0.014 0.006 0.300 O1 C2 #4 C6 7 3 64 2 124.686 0.553 0.002 0.001 0.300 C2 C3 #5 C4 3 2 2 2 120.065 8.768 0.034 0.085 0.112 C4 C3 #5 C2 2 2 3 2 120.065 8.768 0.014 0.048 0.155 C2 C3 #5 H2 3 2 5 1 116.715 -0.576 0.034 -0.013 0.264 H2 C3 #5 C2 5 2 3 1 116.715 -0.576 -0.002 0.000 0.156 C4 C3 #5 H2 2 2 5 0 123.218 2.214 0.014 0.016 0.207 H2 C3 #5 C4 5 2 2 0 123.218 2.214 -0.002 -0.002 0.157 C3 C4 #6 N3 2 2 40 0 123.928 -2.902 0.014 -0.029 0.289 N3 C4 #6 C3 40 2 2 0 123.928 -2.902 0.013 -0.037 0.390 C3 C4 #6 H3 2 2 5 0 121.658 0.654 0.014 0.005 0.207 H3 C4 #6 C3 5 2 2 0 121.658 0.654 0.003 0.001 0.157 N3 C4 #6 H3 40 2 5 0 114.414 2.092 0.013 0.032 0.463 H3 C4 #6 N3 5 2 40 0 114.414 2.092 0.003 0.001 0.070 C4 N3 #7 C5 2 40 63 0 117.636 -2.811 0.013 -0.028 0.300 C5 N3 #7 C4 63 40 2 0 117.636 -2.811 0.003 -0.007 0.300 C4 N3 #7 H4 2 40 28 0 117.174 6.121 0.013 0.069 0.342 H4 N3 #7 C4 28 40 2 0 117.174 6.121 0.000 0.000 0.156 C5 N3 #7 H4 63 40 28 0 124.682 8.494 0.003 0.022 0.300 H4 N3 #7 C5 28 40 63 0 124.682 8.494 0.000 0.000 0.100 N1 C5 #8 N3 39 63 40 0 129.247 9.986 0.003 0.025 0.300 N3 C5 #8 N1 40 63 39 0 129.247 9.986 0.003 0.026 0.300 N1 C5 #8 C6 39 63 64 0 107.104 -0.151 0.003 -0.001 0.422 C6 C5 #8 N1 64 63 39 0 107.104 -0.151 -0.003 0.000 0.409 N3 C5 #8 C6 40 63 64 0 123.648 -7.217 0.003 -0.019 0.300 C6 C5 #8 N3 64 63 40 0 123.648 -7.217 -0.003 0.015 0.300 C1 C6 #9 C2 64 64 3 1 134.016 5.730 -0.018 -0.076 0.300 C2 C6 #9 C1 3 64 64 1 134.016 5.730 0.014 0.058 0.300 C1 C6 #9 C5 64 64 63 0 104.676 -3.563 -0.018 0.005 0.030 C5 C6 #9 C1 63 64 64 0 104.676 -3.563 -0.003 0.005 0.206 C2 C6 #9 C5 3 64 63 1 121.303 -3.587 0.014 -0.037 0.300 C5 C6 #9 C2 63 64 3 1 121.303 -3.587 -0.003 0.007 0.300 N1 C7 #11 C8 39 1 1 0 115.733 6.563 0.013 0.132 0.595 C8 C7 #11 N1 1 1 39 0 115.733 6.563 0.010 0.025 0.144 N1 C7 #11 O3 39 1 6 0 108.095 1.631 0.013 0.017 0.300 O3 C7 #11 N1 6 1 39 0 108.095 1.631 0.025 0.031 0.300 N1 C7 #11 H5 39 1 5 0 106.902 0.603 0.013 0.012 0.607 H5 C7 #11 N1 5 1 39 0 106.902 0.603 0.002 0.000 0.092 C8 C7 #11 O3 1 1 6 0 106.813 -1.320 0.010 -0.006 0.173 O3 C7 #11 C8 6 1 1 0 106.813 -1.320 0.025 -0.035 0.417 C8 C7 #11 H5 1 1 5 0 110.418 -0.131 0.010 -0.001 0.227 H5 C7 #11 C8 5 1 1 0 110.418 -0.131 0.002 0.000 0.070 O3 C7 #11 H5 6 1 5 0 108.702 0.125 0.025 0.003 0.436 H5 C7 #11 O3 5 1 6 0 108.702 0.125 0.002 0.000 0.013 C7 C8 #12 C9 1 1 1 0 102.780 -6.828 0.010 -0.037 0.206 C9 C8 #12 C7 1 1 1 0 102.780 -6.828 0.003 -0.010 0.206 C7 C8 #12 H6 1 1 5 0 109.895 -0.654 0.010 -0.004 0.227 H6 C8 #12 C7 5 1 1 0 109.895 -0.654 0.005 -0.001 0.070 C7 C8 #12 H7 1 1 5 0 114.444 3.895 0.010 0.023 0.227 H7 C8 #12 C7 5 1 1 0 114.444 3.895 0.002 0.001 0.070 C9 C8 #12 H6 1 1 5 0 109.587 -0.962 0.003 -0.002 0.227 H6 C8 #12 C9 5 1 1 0 109.587 -0.962 0.005 -0.001 0.070 C9 C8 #12 H7 1 1 5 0 113.169 2.620 0.003 0.004 0.227 H7 C8 #12 C9 5 1 1 0 113.169 2.620 0.002 0.001 0.070 H6 C8 #12 H7 5 1 5 0 106.918 -1.918 0.005 -0.003 0.115 H7 C8 #12 H6 5 1 5 0 106.918 -1.918 0.002 -0.001 0.115 C8 C9 #13 C10 1 1 1 0 102.391 -7.217 0.003 -0.011 0.206 C10 C9 #13 C8 1 1 1 0 102.391 -7.217 0.019 -0.071 0.206 C8 C9 #13 O2 1 1 6 0 110.071 1.938 0.003 0.002 0.173 O2 C9 #13 C8 6 1 1 0 110.071 1.938 0.003 0.006 0.417 C8 C9 #13 H8 1 1 5 0 111.089 0.540 0.003 0.001 0.227 H8 C9 #13 C8 5 1 1 0 111.089 0.540 0.002 0.000 0.070 C10 C9 #13 O2 1 1 6 0 112.481 4.348 0.019 0.036 0.173 O2 C9 #13 C10 6 1 1 0 112.481 4.348 0.003 0.014 0.417 C10 C9 #13 H8 1 1 5 0 112.415 1.866 0.019 0.020 0.227 H8 C9 #13 C10 5 1 1 0 112.415 1.866 0.002 0.001 0.070 O2 C9 #13 H8 6 1 5 0 108.330 -0.247 0.003 -0.001 0.436 H8 C9 #13 O2 5 1 6 0 108.330 -0.247 0.002 0.000 0.013 C9 C10 #14 C11 1 1 1 0 112.533 2.925 0.019 0.029 0.206 C11 C10 #14 C9 1 1 1 0 112.533 2.925 0.020 0.030 0.206 C9 C10 #14 O3 1 1 6 0 108.036 -0.097 0.019 -0.001 0.173 O3 C10 #14 C9 6 1 1 0 108.036 -0.097 0.030 -0.003 0.417 C9 C10 #14 H9 1 1 5 0 111.466 0.917 0.019 0.010 0.227 H9 C10 #14 C9 5 1 1 0 111.466 0.917 0.004 0.001 0.070 C11 C10 #14 O3 1 1 6 0 108.633 0.500 0.020 0.004 0.173 O3 C10 #14 C11 6 1 1 0 108.633 0.500 0.030 0.016 0.417 C11 C10 #14 H9 1 1 5 0 109.369 -1.180 0.020 -0.013 0.227 H9 C10 #14 C11 5 1 1 0 109.369 -1.180 0.004 -0.001 0.070 O3 C10 #14 H9 6 1 5 0 106.582 -1.995 0.030 -0.066 0.436 H9 C10 #14 O3 5 1 6 0 106.582 -1.995 0.004 0.000 0.013 C10 C11 #15 O4 1 1 6 0 109.669 1.536 0.020 0.013 0.173 O4 C11 #15 C10 6 1 1 0 109.669 1.536 0.010 0.015 0.417 C10 C11 #15 H10 1 1 5 0 111.386 0.837 0.020 0.010 0.227 H10 C11 #15 C10 5 1 1 0 111.386 0.837 0.002 0.000 0.070 C10 C11 #15 H11 1 1 5 0 111.228 0.679 0.020 0.008 0.227 H11 C11 #15 C10 5 1 1 0 111.228 0.679 0.001 0.000 0.070 O4 C11 #15 H10 6 1 5 0 107.328 -1.249 0.010 -0.013 0.436 H10 C11 #15 O4 5 1 6 0 107.328 -1.249 0.002 0.000 0.013 O4 C11 #15 H11 6 1 5 0 108.123 -0.454 0.010 -0.005 0.436 H11 C11 #15 O4 5 1 6 0 108.123 -0.454 0.001 0.000 0.013 H10 C11 #15 H11 5 1 5 0 108.974 0.138 0.002 0.000 0.115 H11 C11 #15 H10 5 1 5 0 108.974 0.138 0.001 0.000 0.115 C9 O2 #16 H12 1 6 21 0 107.906 1.403 0.003 0.003 0.256 H12 O2 #16 C9 21 6 1 0 107.906 1.403 0.002 0.001 0.143 C7 O3 #17 C10 1 6 1 0 107.862 0.936 0.025 0.018 0.309 C10 O3 #17 C7 1 6 1 0 107.862 0.936 0.030 0.022 0.309 C11 O4 #18 H13 1 6 21 0 105.686 -0.817 0.010 -0.005 0.256 H13 O4 #18 C11 21 6 1 0 105.686 -0.817 0.004 -0.001 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.7263 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C5 C7 #11 65 39 63 1 0.714 0.000 0.020 N2 N1 C7 C5 #8 65 39 1 63 -0.773 0.000 0.020 C5 N1 C7 N2 #2 63 39 1 65 0.832 0.000 0.020 N2 C1 C6 H1 #19 65 64 64 5 -0.361 0.000 0.052 N2 C1 H1 C6 #9 65 64 5 64 0.383 0.000 0.052 C6 C1 H1 N2 #2 64 64 5 65 -0.426 0.000 0.052 C3 C2 C6 O1 #10 2 3 64 7 0.225 0.000 0.130 C3 C2 O1 C6 #9 2 3 7 64 -0.244 0.000 0.130 C6 C2 O1 C3 #5 64 3 7 2 0.252 0.000 0.130 C2 C3 C4 H2 #20 3 2 2 5 -0.453 0.000 0.012 C2 C3 H2 C4 #6 3 2 5 2 0.439 0.000 0.012 C4 C3 H2 C2 #4 2 2 5 3 -0.469 0.000 0.012 C3 C4 N3 H3 #21 2 2 40 5 -0.086 0.000 0.012 C3 C4 H3 N3 #7 2 2 5 40 0.084 0.000 0.012 N3 C4 H3 C3 #5 40 2 5 2 -0.078 0.000 0.012 C4 N3 C5 H4 #22 2 40 63 28 -6.926 -0.005 -0.005 C4 N3 H4 C5 #8 2 40 28 63 6.897 -0.005 -0.005 C5 N3 H4 C4 #6 63 40 28 2 -7.465 -0.006 -0.005 N1 C5 N3 C6 #9 39 63 40 64 -0.274 0.000 0.050 N1 C5 C6 N3 #7 39 63 64 40 0.222 0.000 0.050 N3 C5 C6 N1 #1 40 63 64 39 -0.255 0.000 0.050 C1 C6 C2 C5 #8 64 64 3 63 0.816 0.001 0.040 C1 C6 C5 C2 #4 64 64 63 3 -0.607 0.000 0.040 C2 C6 C5 C1 #3 3 64 63 64 0.687 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0131 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 C6 39 65 64 64 0 0.958 0.002 0.000 7.000 0.000 N1 N2 #2 C1 #3 H1 39 65 64 5 0 -179.456 0.001 0.000 7.000 0.000 N1 C5 #8 N3 #7 C4 39 63 40 2 0 178.941 0.001 0.000 3.600 0.000 N1 C5 #8 N3 #7 H4 39 63 40 28 0 7.374 0.059 0.000 3.600 0.000 N1 C5 #8 C6 #9 C1 39 63 64 64 0 -0.895 0.002 0.000 7.000 0.000 N1 C5 #8 C6 #9 C2 39 63 64 3 0 179.815 0.000 0.000 7.000 0.000 N1 C7 #11 C8 #12 C9 39 1 1 1 0 87.918 0.134 0.000 0.000 0.300 N1 C7 #11 C8 #12 H6 39 1 1 5 0 -155.488 0.100 0.000 0.000 0.278 N1 C7 #11 C8 #12 H7 39 1 1 5 0 -35.193 0.102 0.000 0.000 0.278 N1 C7 #11 O3 #17 C10 39 1 6 1 0 -107.585 0.180 0.000 0.000 0.200 N2 N1 #1 C5 #8 N3 65 39 63 40 0 -178.136 0.004 0.000 4.000 0.000 N2 N1 #1 C5 #8 C6 65 39 63 64 0 1.576 0.003 0.000 4.000 0.000 N2 N1 #1 C7 #11 C8 65 39 1 1 0 -28.795 0.000 0.000 0.000 0.000 N2 N1 #1 C7 #11 O3 65 39 1 6 0 90.893 0.000 0.000 0.000 0.000 N2 N1 #1 C7 #11 H5 65 39 1 5 0 -152.245 0.000 0.000 0.000 0.000 N2 C1 #3 C6 #9 C2 65 64 64 3 0 179.108 0.002 0.000 7.000 0.000 N2 C1 #3 C6 #9 C5 65 64 64 63 0 -0.048 0.000 0.000 7.000 0.000 C1 N2 #2 N1 #1 C5 64 65 39 63 0 -1.553 0.003 0.000 4.000 0.000 C1 N2 #2 N1 #1 C7 64 65 39 1 0 179.279 0.001 0.000 4.000 0.000 C1 C6 #9 C2 #4 C3 64 64 3 2 1 -178.016 0.003 0.000 2.500 0.000 C1 C6 #9 C2 #4 O1 64 64 3 7 1 1.709 0.002 0.000 2.500 0.000 C1 C6 #9 C5 #8 N3 64 64 63 40 0 178.838 0.003 0.000 7.000 0.000 C2 C3 #5 C4 #6 N3 3 2 2 40 0 -0.662 0.002 0.000 12.000 0.000 C2 C3 #5 C4 #6 H3 3 2 2 5 0 179.237 0.002 0.000 12.000 0.000 C2 C6 #9 C1 #3 H1 3 64 64 5 0 -0.431 0.000 0.000 7.000 0.000 C2 C6 #9 C5 #8 N3 3 64 63 40 0 -0.452 0.000 0.000 7.000 0.000 C3 C2 #4 C6 #9 C5 2 3 64 63 1 1.028 0.001 0.000 2.500 0.000 C3 C4 #6 N3 #7 C5 2 2 40 63 0 1.300 0.002 0.000 3.700 0.000 C3 C4 #6 N3 #7 H4 2 2 40 28 0 173.509 0.033 0.000 3.756 -0.530 C4 C3 #5 C2 #4 C6 2 2 3 64 1 -0.497 0.000 0.000 2.500 0.000 C4 C3 #5 C2 #4 O1 2 2 3 7 1 179.768 0.000 0.362 1.978 0.000 C4 N3 #7 C5 #8 C6 2 40 63 64 0 -0.729 0.001 0.000 3.600 0.000 N3 C4 #6 C3 #5 H2 40 2 2 5 0 179.880 0.000 0.000 12.000 0.000 N3 C5 #8 N1 #1 C7 40 63 39 1 0 0.967 0.001 0.000 4.000 0.000 C5 N1 #1 C7 #11 C8 63 39 1 1 0 152.176 -0.042 0.000 -0.080 -0.056 C5 N1 #1 C7 #11 O3 63 39 1 6 0 -88.136 0.000 0.000 0.000 0.000 C5 N1 #1 C7 #11 H5 63 39 1 5 0 28.726 -0.060 0.000 0.000 -0.113 C5 N3 #7 C4 #6 H3 63 40 2 5 0 -178.606 0.002 0.000 3.700 0.000 C5 C6 #9 C1 #3 H1 63 64 64 5 0 -179.587 0.000 0.000 7.000 0.000 C5 C6 #9 C2 #4 O1 63 64 3 7 1 -179.246 0.000 0.000 2.500 0.000 C6 C2 #4 C3 #5 H2 64 3 2 5 1 178.995 0.001 0.000 2.500 0.000 C6 C5 #8 N1 #1 C7 64 63 39 1 0 -179.320 0.001 0.000 4.000 0.000 C6 C5 #8 N3 #7 H4 64 63 40 28 0 -172.297 0.065 0.000 3.600 0.000 O1 C2 #4 C3 #5 H2 7 3 2 5 1 -0.739 0.000 0.000 2.046 0.000 C7 C8 #12 C9 #13 C10 1 1 1 1 5 33.473 0.427 0.144 -0.547 1.126 C7 C8 #12 C9 #13 O2 1 1 1 6 0 153.280 0.516 -0.688 1.757 0.477 C7 C8 #12 C9 #13 H8 1 1 1 5 0 -86.736 -0.181 0.639 -0.630 0.264 C7 O3 #17 C10 #14 C9 1 6 1 1 5 4.341 -0.587 0.000 0.243 -0.596 C7 O3 #17 C10 #14 C11 1 6 1 1 0 126.692 1.080 -0.681 0.755 0.755 C7 O3 #17 C10 #14 H9 1 6 1 5 0 -115.561 0.984 0.571 0.319 0.570 C8 C7 #11 O3 #17 C10 1 1 6 1 5 17.577 -0.456 0.000 0.243 -0.596 C8 C9 #13 C10 #14 C11 1 1 1 1 0 -144.148 0.459 0.103 0.681 0.332 C8 C9 #13 C10 #14 O3 1 1 1 6 5 -24.223 0.035 0.000 0.000 0.054 C8 C9 #13 C10 #14 H9 1 1 1 5 0 92.556 -0.174 0.639 -0.630 0.264 C8 C9 #13 O2 #16 H12 1 1 6 21 0 172.672 0.013 0.000 0.270 0.237 C9 C8 #12 C7 #11 O3 1 1 1 6 5 -32.467 0.024 0.000 0.000 0.054 C9 C8 #12 C7 #11 H5 1 1 1 5 0 -150.495 0.017 0.639 -0.630 0.264 C9 C10 #14 C11 #15 O4 1 1 1 6 0 -178.039 0.003 -0.688 1.757 0.477 C9 C10 #14 C11 #15 H10 1 1 1 5 0 63.298 -0.038 0.639 -0.630 0.264 C9 C10 #14 C11 #15 H11 1 1 1 5 0 -58.487 0.029 0.639 -0.630 0.264 C10 C9 #13 C8 #12 H6 1 1 1 5 0 -83.340 -0.178 0.639 -0.630 0.264 C10 C9 #13 C8 #12 H7 1 1 1 5 0 157.433 0.014 0.639 -0.630 0.264 C10 C9 #13 O2 #16 H12 1 1 6 21 0 -73.847 0.279 0.000 0.270 0.237 C10 C11 #15 O4 #18 H13 1 1 6 21 0 -51.074 0.176 0.000 0.270 0.237 C10 O3 #17 C7 #11 H5 1 6 1 5 0 136.723 0.695 0.571 0.319 0.570 C11 C10 #14 C9 #13 O2 1 1 1 6 0 97.741 1.760 -0.688 1.757 0.477 C11 C10 #14 C9 #13 H8 1 1 1 5 0 -24.866 0.665 0.639 -0.630 0.264 O2 C9 #13 C8 #12 H6 6 1 1 5 0 36.466 -0.118 -0.654 1.072 0.279 O2 C9 #13 C8 #12 H7 6 1 1 5 0 -82.760 0.775 -0.654 1.072 0.279 O2 C9 #13 C10 #14 O3 6 1 1 6 0 -142.334 1.232 0.408 1.397 0.961 O2 C9 #13 C10 #14 H9 6 1 1 5 0 -25.555 -0.251 -0.654 1.072 0.279 O3 C7 #11 C8 #12 H6 6 1 1 5 0 84.126 0.798 -0.654 1.072 0.279 O3 C7 #11 C8 #12 H7 6 1 1 5 0 -155.579 0.253 -0.654 1.072 0.279 O3 C10 #14 C9 #13 H8 6 1 1 5 0 95.060 0.942 -0.654 1.072 0.279 O3 C10 #14 C11 #15 O4 6 1 1 6 0 62.382 1.399 0.408 1.397 0.961 O3 C10 #14 C11 #15 H10 6 1 1 5 0 -56.282 0.236 -0.654 1.072 0.279 O3 C10 #14 C11 #15 H11 6 1 1 5 0 -178.066 0.002 -0.654 1.072 0.279 O4 C11 #15 C10 #14 H9 6 1 1 5 0 -53.580 0.181 -0.654 1.072 0.279 H2 C3 #5 C4 #6 H3 5 2 2 5 0 -0.220 0.000 0.000 12.000 0.000 H3 C4 #6 N3 #7 H4 5 2 40 28 0 -6.397 0.402 0.073 3.698 0.291 H5 C7 #11 C8 #12 H6 5 1 1 5 0 -33.901 -0.046 0.284 -1.386 0.314 H5 C7 #11 C8 #12 H7 5 1 1 5 0 86.394 -1.102 0.284 -1.386 0.314 H6 C8 #12 C9 #13 H8 5 1 1 5 0 156.451 -0.104 0.284 -1.386 0.314 H7 C8 #12 C9 #13 H8 5 1 1 5 0 37.224 -0.153 0.284 -1.386 0.314 H8 C9 #13 C10 #14 H9 5 1 1 5 0 -148.161 -0.192 0.284 -1.386 0.314 H8 C9 #13 O2 #16 H12 5 1 6 21 0 51.031 0.337 0.596 -0.276 0.346 H9 C10 #14 C11 #15 H10 5 1 1 5 0 -172.244 -0.011 0.284 -1.386 0.314 H9 C10 #14 C11 #15 H11 5 1 1 5 0 65.972 -0.949 0.284 -1.386 0.314 H10 C11 #15 O4 #18 H13 5 1 6 21 0 70.070 0.179 0.596 -0.276 0.346 H11 C11 #15 O4 #18 H13 5 1 6 21 0 -172.511 0.011 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 9.9914 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 74.813 18.128 48.044 -29.916 54.940 1.745 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 3.584 -0.017 0.262 -0.279 13.808 3.984 0.070 C2 #4 N2 #2 3.700 -0.056 0.153 -0.209 -30.116 3.938 0.070 C3 #5 N1 #1 4.117 -0.069 0.064 -0.133 -3.393 4.095 0.069 C3 #5 N2 #2 4.662 -0.043 0.011 -0.054 6.754 4.055 0.068 C3 #5 C1 #3 3.844 -0.038 0.201 -0.239 -1.204 4.193 0.068 C4 #6 N1 #1 3.659 -0.007 0.280 -0.287 -1.054 4.095 0.069 C4 #6 N2 #2 4.562 -0.048 0.015 -0.063 2.545 4.055 0.068 C4 #6 C1 #3 4.114 -0.067 0.086 -0.154 -0.553 4.193 0.068 N3 #7 N2 #2 3.576 -0.043 0.207 -0.250 28.348 3.890 0.072 N3 #7 C1 #3 3.506 0.058 0.408 -0.350 -5.678 4.055 0.068 N3 #7 C2 #4 2.876 1.520 2.585 -1.065 -31.896 3.938 0.070 C5 #8 C3 #5 2.763 4.419 6.410 -1.991 0.812 4.193 0.068 C6 #9 C4 #6 2.756 4.532 6.556 -2.025 0.382 4.193 0.068 O1 #10 C1 #3 3.114 0.400 0.937 -0.538 -6.227 3.916 0.061 O1 #10 C4 #6 3.583 -0.032 0.185 -0.217 1.954 3.916 0.061 O1 #10 N3 #7 4.100 -0.054 0.020 -0.073 26.638 3.717 0.070 O1 #10 C5 #8 3.593 -0.034 0.179 -0.213 2.634 3.916 0.061 C7 #11 C1 #3 3.530 0.052 0.390 -0.339 5.172 4.075 0.067 C7 #11 C4 #6 4.477 -0.052 0.020 -0.072 -1.964 4.075 0.067 C7 #11 N3 #7 3.107 0.473 1.097 -0.624 -24.672 3.914 0.070 C7 #11 C6 #9 3.629 -0.002 0.281 -0.283 -3.118 4.075 0.067 C8 #12 N2 #2 2.895 1.302 2.286 -0.984 0.000 3.914 0.070 C8 #12 C1 #3 4.173 -0.065 0.049 -0.114 0.000 4.075 0.067 C8 #12 N3 #7 4.516 -0.044 0.011 -0.055 0.000 3.914 0.070 C8 #12 C5 #8 3.790 -0.048 0.166 -0.214 0.000 4.075 0.067 C8 #12 C6 #9 4.654 -0.044 0.012 -0.056 0.000 4.075 0.067 C9 #13 N1 #1 3.152 0.455 1.070 -0.616 6.838 3.961 0.070 C9 #13 N2 #2 3.126 0.427 1.028 -0.601 -20.691 3.914 0.070 C9 #13 C1 #3 4.458 -0.053 0.021 -0.074 2.863 4.075 0.067 C9 #13 C5 #8 4.497 -0.051 0.018 -0.070 -1.382 4.075 0.067 C10 #14 N1 #1 3.233 0.288 0.810 -0.523 6.670 3.961 0.070 C10 #14 N2 #2 3.567 -0.033 0.224 -0.256 -18.171 3.914 0.070 C10 #14 C5 #8 4.371 -0.057 0.027 -0.084 -1.422 4.075 0.067 C11 #15 N1 #1 3.872 -0.069 0.093 -0.162 7.445 3.961 0.070 C11 #15 N2 #2 3.882 -0.070 0.078 -0.147 -16.715 3.914 0.070 C11 #15 C7 #11 3.467 0.018 0.329 -0.311 10.621 3.938 0.068 C11 #15 C8 #12 3.672 -0.051 0.163 -0.214 0.000 3.938 0.068 O2 #16 C7 #11 3.599 -0.062 0.122 -0.184 -24.856 3.771 0.068 O2 #16 C11 #15 3.357 -0.002 0.288 -0.290 -13.918 3.771 0.068 O3 #17 N2 #2 3.178 0.114 0.526 -0.412 30.539 3.742 0.071 O3 #17 C1 #3 4.208 -0.054 0.026 -0.081 -6.062 3.936 0.063 O3 #17 N3 #7 3.639 -0.069 0.101 -0.171 29.438 3.742 0.071 O3 #17 C5 #8 3.232 0.228 0.679 -0.451 2.873 3.936 0.063 O3 #17 C6 #9 4.295 -0.051 0.020 -0.071 3.681 3.936 0.063 O3 #17 O2 #16 3.581 -0.076 0.070 -0.146 26.117 3.558 0.076 O4 #18 C7 #11 4.192 -0.051 0.017 -0.068 -28.513 3.771 0.068 O4 #18 C9 #13 3.783 -0.068 0.065 -0.133 -12.370 3.771 0.068 O4 #18 O3 #17 2.844 0.462 1.115 -0.654 32.777 3.558 0.076 H1 #19 N1 #1 3.160 0.018 0.159 -0.141 3.654 3.633 0.028 H1 #19 C2 #4 3.081 0.046 0.206 -0.160 7.654 3.633 0.027 H1 #19 C5 #8 3.256 0.027 0.160 -0.133 -0.764 3.793 0.025 H1 #19 O1 #10 3.158 -0.034 0.058 -0.093 -8.850 3.280 0.036 H2 #20 N3 #7 3.400 -0.027 0.054 -0.081 -6.323 3.563 0.030 H2 #20 C5 #8 3.844 -0.024 0.021 -0.045 -0.865 3.793 0.025 H2 #20 C6 #9 3.437 -0.009 0.084 -0.093 -0.921 3.793 0.025 H2 #20 O1 #10 2.637 0.198 0.496 -0.299 -7.926 3.280 0.036 H3 #21 C2 #4 3.475 -0.025 0.048 -0.073 6.799 3.633 0.027 H3 #21 C5 #8 3.290 0.018 0.142 -0.124 -0.756 3.793 0.025 H3 #21 C6 #9 3.839 -0.024 0.021 -0.045 -1.102 3.793 0.025 H3 #21 H2 #20 2.510 0.040 0.169 -0.129 2.189 2.970 0.022 H4 #22 N1 #1 2.807 0.051 0.246 -0.194 10.948 3.299 0.034 H4 #22 C3 #5 3.292 -0.030 0.048 -0.078 -4.042 3.403 0.031 H4 #22 C6 #9 3.340 -0.031 0.040 -0.071 -2.527 3.403 0.031 H4 #22 C7 #11 2.959 -0.011 0.118 -0.128 23.640 3.276 0.033 H4 #22 H3 #21 2.301 0.071 0.220 -0.149 6.357 2.792 0.021 H5 #23 N2 #2 3.282 -0.018 0.083 -0.102 0.000 3.563 0.030 H5 #23 N3 #7 2.777 0.269 0.568 -0.299 0.000 3.563 0.030 H5 #23 C5 #8 2.658 0.858 1.346 -0.488 0.000 3.793 0.025 H5 #23 C6 #9 3.937 -0.023 0.015 -0.039 0.000 3.793 0.025 H5 #23 C9 #13 3.294 -0.015 0.085 -0.100 0.000 3.599 0.028 H5 #23 C10 #14 3.173 0.006 0.134 -0.128 0.000 3.599 0.028 H5 #23 H4 #22 2.380 0.030 0.150 -0.119 0.000 2.792 0.021 H6 #24 N1 #1 3.411 -0.023 0.063 -0.086 0.000 3.633 0.028 H6 #24 C10 #14 2.794 0.270 0.560 -0.290 0.000 3.599 0.028 H6 #24 O2 #16 2.496 0.542 0.994 -0.452 0.000 3.325 0.035 H6 #24 O3 #17 2.831 0.052 0.253 -0.201 0.000 3.325 0.035 H6 #24 H5 #23 2.352 0.152 0.348 -0.196 0.000 2.970 0.022 H7 #25 N1 #1 2.714 0.467 0.842 -0.375 0.000 3.633 0.028 H7 #25 N2 #2 2.779 0.267 0.565 -0.298 0.000 3.563 0.030 H7 #25 C1 #3 3.957 -0.023 0.014 -0.037 0.000 3.793 0.025 H7 #25 C5 #8 3.920 -0.024 0.016 -0.040 0.000 3.793 0.025 H7 #25 C10 #14 3.340 -0.020 0.072 -0.091 0.000 3.599 0.028 H7 #25 O2 #16 2.891 0.023 0.198 -0.176 0.000 3.325 0.035 H7 #25 O3 #17 3.334 -0.035 0.034 -0.069 0.000 3.325 0.035 H7 #25 H5 #23 2.731 -0.013 0.062 -0.075 0.000 2.970 0.022 H8 #26 N1 #1 3.121 0.031 0.184 -0.153 0.000 3.633 0.028 H8 #26 N2 #2 2.628 0.572 0.998 -0.426 0.000 3.563 0.030 H8 #26 C1 #3 3.888 -0.024 0.018 -0.042 0.000 3.793 0.025 H8 #26 C7 #11 2.843 0.206 0.464 -0.259 0.000 3.599 0.028 H8 #26 C11 #15 2.613 0.657 1.102 -0.445 0.000 3.599 0.028 H8 #26 O3 #17 2.982 -0.007 0.137 -0.144 0.000 3.325 0.035 H8 #26 H6 #24 3.036 -0.021 0.016 -0.037 0.000 2.970 0.022 H8 #26 H7 #25 2.424 0.089 0.251 -0.162 0.000 2.970 0.022 H9 #27 C7 #11 3.015 0.065 0.242 -0.177 0.000 3.599 0.028 H9 #27 C8 #12 2.903 0.144 0.371 -0.227 0.000 3.599 0.028 H9 #27 O2 #16 2.541 0.425 0.828 -0.403 0.000 3.325 0.035 H9 #27 O4 #18 2.618 0.273 0.606 -0.333 0.000 3.325 0.035 H9 #27 H6 #24 2.922 -0.021 0.027 -0.048 0.000 2.970 0.022 H9 #27 H8 #26 3.054 -0.021 0.015 -0.036 0.000 2.970 0.022 H10 #28 N1 #1 3.426 -0.024 0.059 -0.083 0.000 3.633 0.028 H10 #28 N2 #2 3.201 -0.006 0.113 -0.120 0.000 3.563 0.030 H10 #28 C1 #3 4.018 -0.022 0.012 -0.034 0.000 3.793 0.025 H10 #28 C7 #11 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H10 #28 C8 #12 3.825 -0.025 0.013 -0.038 0.000 3.599 0.028 H10 #28 C9 #13 2.837 0.213 0.476 -0.263 0.000 3.599 0.028 H10 #28 O3 #17 2.661 0.208 0.508 -0.300 0.000 3.325 0.035 H10 #28 H8 #26 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H10 #28 H9 #27 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H11 #29 C9 #13 2.797 0.266 0.554 -0.288 0.000 3.599 0.028 H11 #29 O2 #16 3.195 -0.033 0.059 -0.092 0.000 3.325 0.035 H11 #29 O3 #17 3.379 -0.035 0.029 -0.064 0.000 3.325 0.035 H11 #29 H8 #26 2.757 -0.015 0.055 -0.070 0.000 2.970 0.022 H11 #29 H9 #27 2.546 0.025 0.143 -0.117 0.000 2.970 0.022 H12 #30 C8 #12 3.239 -0.033 0.038 -0.071 0.000 3.276 0.033 H12 #30 C10 #14 2.726 0.090 0.308 -0.218 10.048 3.276 0.033 H12 #30 C11 #15 3.194 -0.032 0.046 -0.078 11.466 3.276 0.033 H12 #30 H8 #26 2.234 0.125 0.305 -0.180 0.000 2.792 0.021 H12 #30 H9 #27 2.806 -0.021 0.020 -0.041 0.000 2.792 0.021 H12 #30 H11 #29 2.724 -0.021 0.029 -0.050 0.000 2.792 0.021 H13 #31 C10 #14 2.474 0.470 0.878 -0.408 11.052 3.276 0.033 H13 #31 O3 #17 2.363 -0.017 0.033 -0.050 -30.823 2.469 0.019 H13 #31 H9 #27 2.731 -0.021 0.028 -0.049 0.000 2.792 0.021 H13 #31 H10 #28 2.319 0.060 0.202 -0.141 0.000 2.792 0.021 H13 #31 H11 #29 2.834 -0.021 0.017 -0.038 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRANS,TRANS-4,6-DI-T-BUTYL-TRANS-5-METHYL-1,3,2-DIOXATHIANE 981051420 New Structure Name/Conformational Index: SAVDOI RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON O OR S 24 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O O1 #2 O=S C1 #3 CR O2 #4 OS=O C2 #5 CR C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CR C7 #10 CR H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC H9 #19 HC H10 #20 HC H11 #21 HC H12 #22 HC H13 #23 HC O2G #24 OS=O C2G #25 CR H3G #26 HC C3G #27 CR H2G #28 HC C5G #29 CR C6G #30 CR C7G #31 CR H11G #32 HC H12G #33 HC H13G #34 HC H8G #35 HC H9G #36 HC H10G #37 HC H5G #38 HC H6G #39 HC H7G #40 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 O1 #2 7 C1 #3 1 O2 #4 6 C2 #5 1 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 1 C7 #10 1 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 H9 #19 5 H10 #20 5 H11 #21 5 H12 #22 5 H13 #23 5 O2G #24 6 C2G #25 1 H3G #26 5 C3G #27 1 H2G #28 5 C5G #29 1 C6G #30 1 C7G #31 1 H11G #32 5 H12G #33 5 H13G #34 5 H8G #35 5 H9G #36 5 H10G #37 5 H5G #38 5 H6G #39 5 H7G #40 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 C1 #3 0.000 O2 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H9 #19 0.000 H10 #20 0.000 H11 #21 0.000 H12 #22 0.000 H13 #23 0.000 O2G #24 0.000 C2G #25 0.000 H3G #26 0.000 C3G #27 0.000 H2G #28 0.000 C5G #29 0.000 C6G #30 0.000 C7G #31 0.000 H11G #32 0.000 H12G #33 0.000 H13G #34 0.000 H8G #35 0.000 H9G #36 0.000 H10G #37 0.000 H5G #38 0.000 H6G #39 0.000 H7G #40 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.604 O1 #2 -0.500 C1 #3 0.000 O2 #4 -0.332 C2 #5 0.280 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H9 #19 0.000 H10 #20 0.000 H11 #21 0.000 H12 #22 0.000 H13 #23 0.000 O2G #24 -0.332 C2G #25 0.280 H3G #26 0.000 C3G #27 0.000 H2G #28 0.000 C5G #29 0.000 C6G #30 0.000 C7G #31 0.000 H11G #32 0.000 H12G #33 0.000 H13G #34 0.000 H8G #35 0.000 H9G #36 0.000 H10G #37 0.000 H5G #38 0.000 H6G #39 0.000 H7G #40 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 22.57243 Bond Stretching 6.30572 Angle Bending 9.93929 Out-of-Plane Bending 0.00000 Stretch-Bend 0.91455 Bond Torsion Rotatable Bonds 5.47298 Ring Bonds 7.28166 Total Torsion 12.75464 Nonbonded vdW Repulsion 82.85619 vdW Attraction -51.08434 Net vdW 31.77185 Electrostatic -39.11361 RMS gradient = 2.72E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 17 7 0 1.499 1.500 -0.001 0.000 8.770 S1 #1 O2 #4 17 6 0 1.611 1.608 0.003 0.003 5.779 S1 #1 O2G #24 17 6 0 1.611 1.608 0.003 0.003 5.779 C1 #3 C2 #5 1 1 0 1.561 1.508 0.053 0.785 4.258 C1 #3 C4 #7 1 1 0 1.527 1.508 0.019 0.106 4.258 C1 #3 H1 #11 1 5 0 1.096 1.093 0.003 0.003 4.766 C1 #3 C2G #25 1 1 0 1.561 1.508 0.053 0.787 4.258 O2 #4 C2 #5 6 1 0 1.434 1.418 0.016 0.091 5.047 C2 #5 C3 #6 1 1 0 1.570 1.508 0.062 1.039 4.258 C2 #5 H2 #12 1 5 0 1.101 1.093 0.008 0.022 4.766 C3 #6 C5 #8 1 1 0 1.552 1.508 0.044 0.541 4.258 C3 #6 C6 #9 1 1 0 1.542 1.508 0.034 0.339 4.258 C3 #6 C7 #10 1 1 0 1.537 1.508 0.029 0.249 4.258 C4 #7 H3 #13 1 5 0 1.090 1.093 -0.003 0.003 4.766 C4 #7 H4 #14 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #7 H3G #26 1 5 0 1.090 1.093 -0.003 0.002 4.766 C5 #8 H11 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #8 H12 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #8 H13 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #9 H8 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #9 H9 #19 1 5 0 1.090 1.093 -0.003 0.003 4.766 C6 #9 H10 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #10 H5 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 H6 #16 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #10 H7 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 O2G #24 C2G #25 6 1 0 1.434 1.418 0.016 0.092 5.047 C2G #25 C3G #27 1 1 0 1.570 1.508 0.062 1.036 4.258 C2G #25 H2G #28 1 5 0 1.101 1.093 0.008 0.022 4.766 C3G #27 C5G #29 1 1 0 1.552 1.508 0.044 0.539 4.258 C3G #27 C6G #30 1 1 0 1.543 1.508 0.035 0.341 4.258 C3G #27 C7G #31 1 1 0 1.537 1.508 0.029 0.249 4.258 C5G #29 H11G #32 1 5 0 1.096 1.093 0.003 0.003 4.766 C5G #29 H12G #33 1 5 0 1.096 1.093 0.003 0.003 4.766 C5G #29 H13G #34 1 5 0 1.096 1.093 0.003 0.004 4.766 C6G #30 H8G #35 1 5 0 1.097 1.093 0.004 0.005 4.766 C6G #30 H9G #36 1 5 0 1.090 1.093 -0.003 0.004 4.766 C6G #30 H10G #37 1 5 0 1.095 1.093 0.002 0.002 4.766 C7G #31 H5G #38 1 5 0 1.096 1.093 0.003 0.003 4.766 C7G #31 H6G #39 1 5 0 1.096 1.093 0.003 0.004 4.766 C7G #31 H7G #40 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 6.3057 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 7 17 6 0 107.646 107.431 0.215 0.002 1.850 O1 S1 #1 O2G 7 17 6 0 107.646 107.431 0.215 0.002 1.850 O2 S1 #1 O2G 6 17 6 0 98.143 97.766 0.377 0.007 2.164 C2 C1 #3 C4 1 1 1 0 113.060 109.608 3.452 0.217 0.851 C2 C1 #3 H1 1 1 5 0 108.167 110.549 -2.382 0.080 0.636 C2 C1 #3 C2G 1 1 1 0 106.083 109.608 -3.525 0.238 0.851 C4 C1 #3 H1 1 1 5 0 108.111 110.549 -2.438 0.084 0.636 C4 C1 #3 C2G 1 1 1 0 113.059 109.608 3.451 0.217 0.851 H1 C1 #3 C2G 5 1 1 0 108.166 110.549 -2.383 0.080 0.636 S1 O2 #4 C2 17 6 1 0 116.080 111.951 4.129 0.542 1.493 C1 C2 #5 O2 1 1 6 0 109.470 108.133 1.337 0.039 0.992 C1 C2 #5 C3 1 1 1 0 119.431 109.608 9.823 1.677 0.851 C1 C2 #5 H2 1 1 5 0 105.794 110.549 -4.755 0.326 0.636 O2 C2 #5 C3 6 1 1 0 108.500 108.133 0.367 0.003 0.992 O2 C2 #5 H2 6 1 5 0 108.383 108.577 -0.194 0.001 0.781 C3 C2 #5 H2 1 1 5 0 104.703 110.549 -5.846 0.496 0.636 C2 C3 #6 C5 1 1 1 0 107.498 109.608 -2.110 0.084 0.851 C2 C3 #6 C6 1 1 1 0 114.013 109.608 4.405 0.351 0.851 C2 C3 #6 C7 1 1 1 0 111.634 109.608 2.026 0.076 0.851 C5 C3 #6 C6 1 1 1 0 105.946 109.608 -3.662 0.257 0.851 C5 C3 #6 C7 1 1 1 0 107.584 109.608 -2.024 0.077 0.851 C6 C3 #6 C7 1 1 1 0 109.782 109.608 0.174 0.001 0.851 C1 C4 #7 H3 1 1 5 0 111.338 110.549 0.789 0.009 0.636 C1 C4 #7 H4 1 1 5 0 112.373 110.549 1.824 0.046 0.636 C1 C4 #7 H3G 1 1 5 0 111.336 110.549 0.787 0.009 0.636 H3 C4 #7 H4 5 1 5 0 108.652 108.836 -0.184 0.000 0.516 H3 C4 #7 H3G 5 1 5 0 104.120 108.836 -4.716 0.260 0.516 H4 C4 #7 H3G 5 1 5 0 108.651 108.836 -0.185 0.000 0.516 C3 C5 #8 H11 1 1 5 0 111.257 110.549 0.708 0.007 0.636 C3 C5 #8 H12 1 1 5 0 111.386 110.549 0.837 0.010 0.636 C3 C5 #8 H13 1 1 5 0 111.302 110.549 0.753 0.008 0.636 H11 C5 #8 H12 5 1 5 0 107.794 108.836 -1.042 0.012 0.516 H11 C5 #8 H13 5 1 5 0 107.310 108.836 -1.526 0.027 0.516 H12 C5 #8 H13 5 1 5 0 107.594 108.836 -1.242 0.018 0.516 C3 C6 #9 H8 1 1 5 0 110.645 110.549 0.096 0.000 0.636 C3 C6 #9 H9 1 1 5 0 113.097 110.549 2.548 0.089 0.636 C3 C6 #9 H10 1 1 5 0 111.755 110.549 1.206 0.020 0.636 H8 C6 #9 H9 5 1 5 0 106.384 108.836 -2.452 0.069 0.516 H8 C6 #9 H10 5 1 5 0 106.900 108.836 -1.936 0.043 0.516 H9 C6 #9 H10 5 1 5 0 107.718 108.836 -1.118 0.014 0.516 C3 C7 #10 H5 1 1 5 0 111.099 110.549 0.550 0.004 0.636 C3 C7 #10 H6 1 1 5 0 111.134 110.549 0.585 0.005 0.636 C3 C7 #10 H7 1 1 5 0 111.880 110.549 1.331 0.024 0.636 H5 C7 #10 H6 5 1 5 0 107.508 108.836 -1.328 0.020 0.516 H5 C7 #10 H7 5 1 5 0 108.001 108.836 -0.835 0.008 0.516 H6 C7 #10 H7 5 1 5 0 107.007 108.836 -1.829 0.038 0.516 S1 O2G #24 C2G 17 6 1 0 116.084 111.951 4.133 0.543 1.493 C1 C2G #25 O2G 1 1 6 0 109.466 108.133 1.333 0.038 0.992 C1 C2G #25 C3G 1 1 1 0 119.431 109.608 9.823 1.677 0.851 C1 C2G #25 H2G 1 1 5 0 105.788 110.549 -4.761 0.327 0.636 O2G C2G #25 C3G 6 1 1 0 108.505 108.133 0.372 0.003 0.992 O2G C2G #25 H2G 6 1 5 0 108.382 108.577 -0.195 0.001 0.781 C3G C2G #25 H2G 1 1 5 0 104.709 110.549 -5.840 0.495 0.636 C2G C3G #27 C5G 1 1 1 0 107.499 109.608 -2.109 0.084 0.851 C2G C3G #27 C6G 1 1 1 0 114.012 109.608 4.404 0.351 0.851 C2G C3G #27 C7G 1 1 1 0 111.636 109.608 2.028 0.076 0.851 C5G C3G #27 C6G 1 1 1 0 105.945 109.608 -3.663 0.257 0.851 C5G C3G #27 C7G 1 1 1 0 107.586 109.608 -2.022 0.077 0.851 C6G C3G #27 C7G 1 1 1 0 109.781 109.608 0.173 0.001 0.851 C3G C5G #29 H11G 1 1 5 0 111.254 110.549 0.705 0.007 0.636 C3G C5G #29 H12G 1 1 5 0 111.391 110.549 0.842 0.010 0.636 C3G C5G #29 H13G 1 1 5 0 111.307 110.549 0.758 0.008 0.636 H11G C5G #29 H12G 5 1 5 0 107.789 108.836 -1.047 0.012 0.516 H11G C5G #29 H13G 5 1 5 0 107.305 108.836 -1.531 0.027 0.516 H12G C5G #29 H13G 5 1 5 0 107.595 108.836 -1.241 0.018 0.516 C3G C6G #30 H8G 1 1 5 0 110.639 110.549 0.090 0.000 0.636 C3G C6G #30 H9G 1 1 5 0 113.096 110.549 2.547 0.089 0.636 C3G C6G #30 H10G 1 1 5 0 111.754 110.549 1.205 0.020 0.636 H8G C6G #30 H9G 5 1 5 0 106.390 108.836 -2.446 0.069 0.516 H8G C6G #30 H10G 5 1 5 0 106.901 108.836 -1.935 0.043 0.516 H9G C6G #30 H10G 5 1 5 0 107.720 108.836 -1.116 0.014 0.516 C3G C7G #31 H5G 1 1 5 0 111.100 110.549 0.551 0.004 0.636 C3G C7G #31 H6G 1 1 5 0 111.133 110.549 0.584 0.005 0.636 C3G C7G #31 H7G 1 1 5 0 111.878 110.549 1.329 0.024 0.636 H5G C7G #31 H6G 5 1 5 0 107.508 108.836 -1.328 0.020 0.516 H5G C7G #31 H7G 5 1 5 0 108.008 108.836 -0.828 0.008 0.516 H6G C7G #31 H7G 5 1 5 0 107.002 108.836 -1.834 0.039 0.516 TOTAL ANGLE STRAIN ENERGY = 9.9393 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 7 17 6 0 107.646 0.215 -0.001 0.000 0.300 O2 S1 #1 O1 6 17 7 0 107.646 0.215 0.003 0.000 0.300 O1 S1 #1 O2G 7 17 6 0 107.646 0.215 -0.001 0.000 0.300 O2G S1 #1 O1 6 17 7 0 107.646 0.215 0.003 0.000 0.300 O2 S1 #1 O2G 6 17 6 0 98.143 0.377 0.003 0.001 0.300 O2G S1 #1 O2 6 17 6 0 98.143 0.377 0.003 0.001 0.300 C2 C1 #3 C4 1 1 1 0 113.060 3.452 0.053 0.095 0.206 C4 C1 #3 C2 1 1 1 0 113.060 3.452 0.019 0.034 0.206 C2 C1 #3 H1 1 1 5 0 108.167 -2.382 0.053 -0.072 0.227 H1 C1 #3 C2 5 1 1 0 108.167 -2.382 0.003 -0.001 0.070 C2 C1 #3 C2G 1 1 1 0 106.083 -3.525 0.053 -0.097 0.206 C2G C1 #3 C2 1 1 1 0 106.083 -3.525 0.053 -0.097 0.206 C4 C1 #3 H1 1 1 5 0 108.111 -2.438 0.019 -0.026 0.227 H1 C1 #3 C4 5 1 1 0 108.111 -2.438 0.003 -0.001 0.070 C4 C1 #3 C2G 1 1 1 0 113.059 3.451 0.019 0.034 0.206 C2G C1 #3 C4 1 1 1 0 113.059 3.451 0.053 0.095 0.206 H1 C1 #3 C2G 5 1 1 0 108.166 -2.383 0.003 -0.001 0.070 C2G C1 #3 H1 1 1 5 0 108.166 -2.383 0.053 -0.073 0.227 S1 O2 #4 C2 17 6 1 0 116.080 4.129 0.003 0.014 0.500 C2 O2 #4 S1 1 6 17 0 116.080 4.129 0.016 0.050 0.300 C1 C2 #5 O2 1 1 6 0 109.470 1.337 0.053 0.031 0.173 O2 C2 #5 C1 6 1 1 0 109.470 1.337 0.016 0.023 0.417 C1 C2 #5 C3 1 1 1 0 119.431 9.823 0.053 0.271 0.206 C3 C2 #5 C1 1 1 1 0 119.431 9.823 0.062 0.315 0.206 C1 C2 #5 H2 1 1 5 0 105.794 -4.755 0.053 -0.145 0.227 H2 C2 #5 C1 5 1 1 0 105.794 -4.755 0.008 -0.007 0.070 O2 C2 #5 C3 6 1 1 0 108.500 0.367 0.016 0.006 0.417 C3 C2 #5 O2 1 1 6 0 108.500 0.367 0.062 0.010 0.173 O2 C2 #5 H2 6 1 5 0 108.383 -0.194 0.016 -0.003 0.436 H2 C2 #5 O2 5 1 6 0 108.383 -0.194 0.008 0.000 0.013 C3 C2 #5 H2 1 1 5 0 104.703 -5.846 0.062 -0.206 0.227 H2 C2 #5 C3 5 1 1 0 104.703 -5.846 0.008 -0.008 0.070 C2 C3 #6 C5 1 1 1 0 107.498 -2.110 0.062 -0.068 0.206 C5 C3 #6 C2 1 1 1 0 107.498 -2.110 0.044 -0.048 0.206 C2 C3 #6 C6 1 1 1 0 114.013 4.405 0.062 0.141 0.206 C6 C3 #6 C2 1 1 1 0 114.013 4.405 0.034 0.078 0.206 C2 C3 #6 C7 1 1 1 0 111.634 2.026 0.062 0.065 0.206 C7 C3 #6 C2 1 1 1 0 111.634 2.026 0.029 0.031 0.206 C5 C3 #6 C6 1 1 1 0 105.946 -3.662 0.044 -0.083 0.206 C6 C3 #6 C5 1 1 1 0 105.946 -3.662 0.034 -0.065 0.206 C5 C3 #6 C7 1 1 1 0 107.584 -2.024 0.044 -0.046 0.206 C7 C3 #6 C5 1 1 1 0 107.584 -2.024 0.029 -0.031 0.206 C6 C3 #6 C7 1 1 1 0 109.782 0.174 0.034 0.003 0.206 C7 C3 #6 C6 1 1 1 0 109.782 0.174 0.029 0.003 0.206 C1 C4 #7 H3 1 1 5 0 111.338 0.789 0.019 0.009 0.227 H3 C4 #7 C1 5 1 1 0 111.338 0.789 -0.003 0.000 0.070 C1 C4 #7 H4 1 1 5 0 112.373 1.824 0.019 0.020 0.227 H4 C4 #7 C1 5 1 1 0 112.373 1.824 0.001 0.000 0.070 C1 C4 #7 H3G 1 1 5 0 111.336 0.787 0.019 0.008 0.227 H3G C4 #7 C1 5 1 1 0 111.336 0.787 -0.003 0.000 0.070 H3 C4 #7 H4 5 1 5 0 108.652 -0.184 -0.003 0.000 0.115 H4 C4 #7 H3 5 1 5 0 108.652 -0.184 0.001 0.000 0.115 H3 C4 #7 H3G 5 1 5 0 104.120 -4.716 -0.003 0.004 0.115 H3G C4 #7 H3 5 1 5 0 104.120 -4.716 -0.003 0.004 0.115 H4 C4 #7 H3G 5 1 5 0 108.651 -0.185 0.001 0.000 0.115 H3G C4 #7 H4 5 1 5 0 108.651 -0.185 -0.003 0.000 0.115 C3 C5 #8 H11 1 1 5 0 111.257 0.708 0.044 0.018 0.227 H11 C5 #8 C3 5 1 1 0 111.257 0.708 0.003 0.000 0.070 C3 C5 #8 H12 1 1 5 0 111.386 0.837 0.044 0.021 0.227 H12 C5 #8 C3 5 1 1 0 111.386 0.837 0.003 0.000 0.070 C3 C5 #8 H13 1 1 5 0 111.302 0.753 0.044 0.019 0.227 H13 C5 #8 C3 5 1 1 0 111.302 0.753 0.003 0.000 0.070 H11 C5 #8 H12 5 1 5 0 107.794 -1.042 0.003 -0.001 0.115 H12 C5 #8 H11 5 1 5 0 107.794 -1.042 0.003 -0.001 0.115 H11 C5 #8 H13 5 1 5 0 107.310 -1.526 0.003 -0.001 0.115 H13 C5 #8 H11 5 1 5 0 107.310 -1.526 0.003 -0.001 0.115 H12 C5 #8 H13 5 1 5 0 107.594 -1.242 0.003 -0.001 0.115 H13 C5 #8 H12 5 1 5 0 107.594 -1.242 0.003 -0.001 0.115 C3 C6 #9 H8 1 1 5 0 110.645 0.096 0.034 0.002 0.227 H8 C6 #9 C3 5 1 1 0 110.645 0.096 0.004 0.000 0.070 C3 C6 #9 H9 1 1 5 0 113.097 2.548 0.034 0.050 0.227 H9 C6 #9 C3 5 1 1 0 113.097 2.548 -0.003 -0.001 0.070 C3 C6 #9 H10 1 1 5 0 111.755 1.206 0.034 0.024 0.227 H10 C6 #9 C3 5 1 1 0 111.755 1.206 0.002 0.001 0.070 H8 C6 #9 H9 5 1 5 0 106.384 -2.452 0.004 -0.003 0.115 H9 C6 #9 H8 5 1 5 0 106.384 -2.452 -0.003 0.002 0.115 H8 C6 #9 H10 5 1 5 0 106.900 -1.936 0.004 -0.002 0.115 H10 C6 #9 H8 5 1 5 0 106.900 -1.936 0.002 -0.001 0.115 H9 C6 #9 H10 5 1 5 0 107.718 -1.118 -0.003 0.001 0.115 H10 C6 #9 H9 5 1 5 0 107.718 -1.118 0.002 -0.001 0.115 C3 C7 #10 H5 1 1 5 0 111.099 0.550 0.029 0.009 0.227 H5 C7 #10 C3 5 1 1 0 111.099 0.550 0.003 0.000 0.070 C3 C7 #10 H6 1 1 5 0 111.134 0.585 0.029 0.010 0.227 H6 C7 #10 C3 5 1 1 0 111.134 0.585 0.003 0.000 0.070 C3 C7 #10 H7 1 1 5 0 111.880 1.331 0.029 0.022 0.227 H7 C7 #10 C3 5 1 1 0 111.880 1.331 0.001 0.000 0.070 H5 C7 #10 H6 5 1 5 0 107.508 -1.328 0.003 -0.001 0.115 H6 C7 #10 H5 5 1 5 0 107.508 -1.328 0.003 -0.001 0.115 H5 C7 #10 H7 5 1 5 0 108.001 -0.835 0.003 -0.001 0.115 H7 C7 #10 H5 5 1 5 0 108.001 -0.835 0.001 0.000 0.115 H6 C7 #10 H7 5 1 5 0 107.007 -1.829 0.003 -0.002 0.115 H7 C7 #10 H6 5 1 5 0 107.007 -1.829 0.001 -0.001 0.115 S1 O2G #24 C2G 17 6 1 0 116.084 4.133 0.003 0.014 0.500 C2G O2G #24 S1 1 6 17 0 116.084 4.133 0.016 0.050 0.300 C1 C2G #25 O2G 1 1 6 0 109.466 1.333 0.053 0.031 0.173 O2G C2G #25 C1 6 1 1 0 109.466 1.333 0.016 0.023 0.417 C1 C2G #25 C3G 1 1 1 0 119.431 9.823 0.053 0.272 0.206 C3G C2G #25 C1 1 1 1 0 119.431 9.823 0.062 0.314 0.206 C1 C2G #25 H2G 1 1 5 0 105.788 -4.761 0.053 -0.145 0.227 H2G C2G #25 C1 5 1 1 0 105.788 -4.761 0.008 -0.007 0.070 O2G C2G #25 C3G 6 1 1 0 108.505 0.372 0.016 0.006 0.417 C3G C2G #25 O2G 1 1 6 0 108.505 0.372 0.062 0.010 0.173 O2G C2G #25 H2G 6 1 5 0 108.382 -0.195 0.016 -0.003 0.436 H2G C2G #25 O2G 5 1 6 0 108.382 -0.195 0.008 0.000 0.013 C3G C2G #25 H2G 1 1 5 0 104.709 -5.840 0.062 -0.206 0.227 H2G C2G #25 C3G 5 1 1 0 104.709 -5.840 0.008 -0.008 0.070 C2G C3G #27 C5G 1 1 1 0 107.499 -2.109 0.062 -0.067 0.206 C5G C3G #27 C2G 1 1 1 0 107.499 -2.109 0.044 -0.048 0.206 C2G C3G #27 C6G 1 1 1 0 114.012 4.404 0.062 0.141 0.206 C6G C3G #27 C2G 1 1 1 0 114.012 4.404 0.035 0.079 0.206 C2G C3G #27 C7G 1 1 1 0 111.636 2.028 0.062 0.065 0.206 C7G C3G #27 C2G 1 1 1 0 111.636 2.028 0.029 0.031 0.206 C5G C3G #27 C6G 1 1 1 0 105.945 -3.663 0.044 -0.083 0.206 C6G C3G #27 C5G 1 1 1 0 105.945 -3.663 0.035 -0.065 0.206 C5G C3G #27 C7G 1 1 1 0 107.586 -2.022 0.044 -0.046 0.206 C7G C3G #27 C5G 1 1 1 0 107.586 -2.022 0.029 -0.031 0.206 C6G C3G #27 C7G 1 1 1 0 109.781 0.173 0.035 0.003 0.206 C7G C3G #27 C6G 1 1 1 0 109.781 0.173 0.029 0.003 0.206 C3G C5G #29 H11G 1 1 5 0 111.254 0.705 0.044 0.018 0.227 H11G C5G #29 C3G 5 1 1 0 111.254 0.705 0.003 0.000 0.070 C3G C5G #29 H12G 1 1 5 0 111.391 0.842 0.044 0.021 0.227 H12G C5G #29 C3G 5 1 1 0 111.391 0.842 0.003 0.000 0.070 C3G C5G #29 H13G 1 1 5 0 111.307 0.758 0.044 0.019 0.227 H13G C5G #29 C3G 5 1 1 0 111.307 0.758 0.003 0.000 0.070 H11G C5G #29 H12G 5 1 5 0 107.789 -1.047 0.003 -0.001 0.115 H12G C5G #29 H11G 5 1 5 0 107.789 -1.047 0.003 -0.001 0.115 H11G C5G #29 H13G 5 1 5 0 107.305 -1.531 0.003 -0.001 0.115 H13G C5G #29 H11G 5 1 5 0 107.305 -1.531 0.003 -0.001 0.115 H12G C5G #29 H13G 5 1 5 0 107.595 -1.241 0.003 -0.001 0.115 H13G C5G #29 H12G 5 1 5 0 107.595 -1.241 0.003 -0.001 0.115 C3G C6G #30 H8G 1 1 5 0 110.639 0.090 0.035 0.002 0.227 H8G C6G #30 C3G 5 1 1 0 110.639 0.090 0.004 0.000 0.070 C3G C6G #30 H9G 1 1 5 0 113.096 2.547 0.035 0.050 0.227 H9G C6G #30 C3G 5 1 1 0 113.096 2.547 -0.003 -0.001 0.070 C3G C6G #30 H10G 1 1 5 0 111.754 1.205 0.035 0.024 0.227 H10G C6G #30 C3G 5 1 1 0 111.754 1.205 0.002 0.001 0.070 H8G C6G #30 H9G 5 1 5 0 106.390 -2.446 0.004 -0.003 0.115 H9G C6G #30 H8G 5 1 5 0 106.390 -2.446 -0.003 0.002 0.115 H8G C6G #30 H10G 5 1 5 0 106.901 -1.935 0.004 -0.002 0.115 H10G C6G #30 H8G 5 1 5 0 106.901 -1.935 0.002 -0.001 0.115 H9G C6G #30 H10G 5 1 5 0 107.720 -1.116 -0.003 0.001 0.115 H10G C6G #30 H9G 5 1 5 0 107.720 -1.116 0.002 -0.001 0.115 C3G C7G #31 H5G 1 1 5 0 111.100 0.551 0.029 0.009 0.227 H5G C7G #31 C3G 5 1 1 0 111.100 0.551 0.003 0.000 0.070 C3G C7G #31 H6G 1 1 5 0 111.133 0.584 0.029 0.010 0.227 H6G C7G #31 C3G 5 1 1 0 111.133 0.584 0.003 0.000 0.070 C3G C7G #31 H7G 1 1 5 0 111.878 1.329 0.029 0.022 0.227 H7G C7G #31 C3G 5 1 1 0 111.878 1.329 0.001 0.000 0.070 H5G C7G #31 H6G 5 1 5 0 107.508 -1.328 0.003 -0.001 0.115 H6G C7G #31 H5G 5 1 5 0 107.508 -1.328 0.003 -0.001 0.115 H5G C7G #31 H7G 5 1 5 0 108.008 -0.828 0.003 -0.001 0.115 H7G C7G #31 H5G 5 1 5 0 108.008 -0.828 0.001 0.000 0.115 H6G C7G #31 H7G 5 1 5 0 107.002 -1.834 0.003 -0.002 0.115 H7G C7G #31 H6G 5 1 5 0 107.002 -1.834 0.001 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9146 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 S1 O2 O2G #24 7 17 6 6 -67.058 0.000 0.000 O1 S1 O2G O2 #4 7 17 6 6 67.058 0.000 0.000 O2 S1 O2G O1 #2 6 17 6 7 -62.438 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 O2 #4 C2 #5 C1 17 6 1 1 0 65.018 0.003 0.000 0.000 0.200 S1 O2 #4 C2 #5 C3 17 6 1 1 0 -163.079 0.037 0.000 0.000 0.200 S1 O2 #4 C2 #5 H2 17 6 1 5 0 -49.923 0.014 0.000 0.000 0.200 S1 O2G #24 C2G #25 C1 17 6 1 1 0 -65.017 0.003 0.000 0.000 0.200 S1 O2G #24 C2G #25 C3G 17 6 1 1 0 163.080 0.037 0.000 0.000 0.200 S1 O2G #24 C2G #25 H2G 17 6 1 5 0 49.916 0.014 0.000 0.000 0.200 O1 S1 #1 O2 #4 C2 7 17 6 1 0 53.400 0.917 0.000 1.423 0.000 O1 S1 #1 O2G #24 C2G 7 17 6 1 0 -53.397 0.917 0.000 1.423 0.000 C1 C2 #5 C3 #6 C5 1 1 1 1 0 -159.579 0.172 0.103 0.681 0.332 C1 C2 #5 C3 #6 C6 1 1 1 1 0 83.304 0.838 0.103 0.681 0.332 C1 C2 #5 C3 #6 C7 1 1 1 1 0 -41.816 0.462 0.103 0.681 0.332 C1 C2G #25 C3G #27 C5G 1 1 1 1 0 159.581 0.172 0.103 0.681 0.332 C1 C2G #25 C3G #27 C6G 1 1 1 1 0 -83.303 0.838 0.103 0.681 0.332 C1 C2G #25 C3G #27 C7G 1 1 1 1 0 41.816 0.462 0.103 0.681 0.332 O2 S1 #1 O2G #24 C2G 6 17 6 1 0 58.125 1.026 0.000 1.423 0.000 O2 C2 #5 C1 #3 C4 6 1 1 1 0 64.960 0.961 -0.688 1.757 0.477 O2 C2 #5 C1 #3 H1 6 1 1 5 0 -175.351 0.010 -0.654 1.072 0.279 O2 C2 #5 C1 #3 C2G 6 1 1 1 0 -59.496 0.786 -0.688 1.757 0.477 O2 C2 #5 C3 #6 C5 6 1 1 1 0 74.098 1.249 -0.688 1.757 0.477 O2 C2 #5 C3 #6 C6 6 1 1 1 0 -43.019 0.311 -0.688 1.757 0.477 O2 C2 #5 C3 #6 C7 6 1 1 1 0 -168.139 0.111 -0.688 1.757 0.477 C2 C1 #3 C4 #7 H3 1 1 1 5 0 177.573 0.000 0.639 -0.630 0.264 C2 C1 #3 C4 #7 H4 1 1 1 5 0 -60.279 0.003 0.639 -0.630 0.264 C2 C1 #3 C4 #7 H3G 1 1 1 5 0 61.865 -0.019 0.639 -0.630 0.264 C2 C1 #3 C2G #25 O2G 1 1 1 6 0 59.493 0.786 -0.688 1.757 0.477 C2 C1 #3 C2G #25 C3G 1 1 1 1 0 -174.639 0.013 0.103 0.681 0.332 C2 C1 #3 C2G #25 H2G 1 1 1 5 0 -57.092 0.051 0.639 -0.630 0.264 C2 O2 #4 S1 #1 O2G 1 6 17 6 0 -58.122 1.026 0.000 1.423 0.000 C2 C3 #6 C5 #8 H11 1 1 1 5 0 60.473 0.000 0.639 -0.630 0.264 C2 C3 #6 C5 #8 H12 1 1 1 5 0 -59.825 0.009 0.639 -0.630 0.264 C2 C3 #6 C5 #8 H13 1 1 1 5 0 -179.899 0.000 0.639 -0.630 0.264 C2 C3 #6 C6 #9 H8 1 1 1 5 0 175.394 0.001 0.639 -0.630 0.264 C2 C3 #6 C6 #9 H9 1 1 1 5 0 -65.372 -0.063 0.639 -0.630 0.264 C2 C3 #6 C6 #9 H10 1 1 1 5 0 56.392 0.062 0.639 -0.630 0.264 C2 C3 #6 C7 #10 H5 1 1 1 5 0 -52.798 0.122 0.639 -0.630 0.264 C2 C3 #6 C7 #10 H6 1 1 1 5 0 -172.458 0.002 0.639 -0.630 0.264 C2 C3 #6 C7 #10 H7 1 1 1 5 0 67.993 -0.091 0.639 -0.630 0.264 C3 C2 #5 C1 #3 C4 1 1 1 1 0 -60.905 0.597 0.103 0.681 0.332 C3 C2 #5 C1 #3 H1 1 1 1 5 0 58.784 0.025 0.639 -0.630 0.264 C3 C2 #5 C1 #3 C2G 1 1 1 1 0 174.640 0.013 0.103 0.681 0.332 C4 C1 #3 C2 #5 H2 1 1 1 5 0 -178.449 0.000 0.639 -0.630 0.264 C4 C1 #3 C2G #25 O2G 1 1 1 6 0 -64.964 0.961 -0.688 1.757 0.477 C4 C1 #3 C2G #25 C3G 1 1 1 1 0 60.904 0.597 0.103 0.681 0.332 C4 C1 #3 C2G #25 H2G 1 1 1 5 0 178.452 0.000 0.639 -0.630 0.264 C5 C3 #6 C2 #5 H2 1 1 1 5 0 -41.471 0.340 0.639 -0.630 0.264 C5 C3 #6 C6 #9 H8 1 1 1 5 0 57.383 0.046 0.639 -0.630 0.264 C5 C3 #6 C6 #9 H9 1 1 1 5 0 176.618 0.000 0.639 -0.630 0.264 C5 C3 #6 C6 #9 H10 1 1 1 5 0 -61.618 -0.016 0.639 -0.630 0.264 C5 C3 #6 C7 #10 H5 1 1 1 5 0 64.914 -0.057 0.639 -0.630 0.264 C5 C3 #6 C7 #10 H6 1 1 1 5 0 -54.746 0.089 0.639 -0.630 0.264 C5 C3 #6 C7 #10 H7 1 1 1 5 0 -174.295 0.001 0.639 -0.630 0.264 C6 C3 #6 C2 #5 H2 1 1 1 5 0 -158.588 0.013 0.639 -0.630 0.264 C6 C3 #6 C5 #8 H11 1 1 1 5 0 -177.261 0.000 0.639 -0.630 0.264 C6 C3 #6 C5 #8 H12 1 1 1 5 0 62.441 -0.027 0.639 -0.630 0.264 C6 C3 #6 C5 #8 H13 1 1 1 5 0 -57.633 0.042 0.639 -0.630 0.264 C6 C3 #6 C7 #10 H5 1 1 1 5 0 179.764 0.000 0.639 -0.630 0.264 C6 C3 #6 C7 #10 H6 1 1 1 5 0 60.105 0.005 0.639 -0.630 0.264 C6 C3 #6 C7 #10 H7 1 1 1 5 0 -59.444 0.015 0.639 -0.630 0.264 C7 C3 #6 C2 #5 H2 1 1 1 5 0 76.292 -0.154 0.639 -0.630 0.264 C7 C3 #6 C5 #8 H11 1 1 1 5 0 -59.887 0.008 0.639 -0.630 0.264 C7 C3 #6 C5 #8 H12 1 1 1 5 0 179.815 0.000 0.639 -0.630 0.264 C7 C3 #6 C5 #8 H13 1 1 1 5 0 59.741 0.010 0.639 -0.630 0.264 C7 C3 #6 C6 #9 H8 1 1 1 5 0 -58.509 0.029 0.639 -0.630 0.264 C7 C3 #6 C6 #9 H9 1 1 1 5 0 60.726 -0.004 0.639 -0.630 0.264 C7 C3 #6 C6 #9 H10 1 1 1 5 0 -177.510 0.000 0.639 -0.630 0.264 H1 C1 #3 C2 #5 H2 5 1 1 5 0 -58.760 -0.797 0.284 -1.386 0.314 H1 C1 #3 C4 #7 H3 5 1 1 5 0 57.852 -0.775 0.284 -1.386 0.314 H1 C1 #3 C4 #7 H4 5 1 1 5 0 180.000 0.000 0.284 -1.386 0.314 H1 C1 #3 C4 #7 H3G 5 1 1 5 0 -57.855 -0.775 0.284 -1.386 0.314 H1 C1 #3 C2G #25 O2G 5 1 1 6 0 175.349 0.010 -0.654 1.072 0.279 H1 C1 #3 C2G #25 C3G 5 1 1 1 0 -58.783 0.025 0.639 -0.630 0.264 H1 C1 #3 C2G #25 H2G 5 1 1 5 0 58.764 -0.797 0.284 -1.386 0.314 H2 C2 #5 C1 #3 C2G 5 1 1 1 0 57.095 0.051 0.639 -0.630 0.264 H3 C4 #7 C1 #3 C2G 5 1 1 1 0 -61.867 -0.019 0.639 -0.630 0.264 H4 C4 #7 C1 #3 C2G 5 1 1 1 0 60.281 0.003 0.639 -0.630 0.264 O2G C2G #25 C3G #27 C5G 6 1 1 1 0 -74.097 1.249 -0.688 1.757 0.477 O2G C2G #25 C3G #27 C6G 6 1 1 1 0 43.018 0.310 -0.688 1.757 0.477 O2G C2G #25 C3G #27 C7G 6 1 1 1 0 168.137 0.111 -0.688 1.757 0.477 C2G C1 #3 C4 #7 H3G 1 1 1 5 0 -177.574 0.000 0.639 -0.630 0.264 C2G C3G #27 C5G #29 H11G 1 1 1 5 0 -60.475 0.000 0.639 -0.630 0.264 C2G C3G #27 C5G #29 H12G 1 1 1 5 0 59.818 0.009 0.639 -0.630 0.264 C2G C3G #27 C5G #29 H13G 1 1 1 5 0 179.902 0.000 0.639 -0.630 0.264 C2G C3G #27 C6G #30 H8G 1 1 1 5 0 -175.390 0.001 0.639 -0.630 0.264 C2G C3G #27 C6G #30 H9G 1 1 1 5 0 65.373 -0.063 0.639 -0.630 0.264 C2G C3G #27 C6G #30 H10G 1 1 1 5 0 -56.392 0.062 0.639 -0.630 0.264 C2G C3G #27 C7G #31 H5G 1 1 1 5 0 52.802 0.122 0.639 -0.630 0.264 C2G C3G #27 C7G #31 H6G 1 1 1 5 0 172.462 0.002 0.639 -0.630 0.264 C2G C3G #27 C7G #31 H7G 1 1 1 5 0 -67.998 -0.091 0.639 -0.630 0.264 H2G C2G #25 C3G #27 C5G 5 1 1 1 0 41.477 0.340 0.639 -0.630 0.264 H2G C2G #25 C3G #27 C6G 5 1 1 1 0 158.592 0.013 0.639 -0.630 0.264 H2G C2G #25 C3G #27 C7G 5 1 1 1 0 -76.289 -0.154 0.639 -0.630 0.264 C5G C3G #27 C6G #30 H8G 1 1 1 5 0 -57.380 0.046 0.639 -0.630 0.264 C5G C3G #27 C6G #30 H9G 1 1 1 5 0 -176.618 0.000 0.639 -0.630 0.264 C5G C3G #27 C6G #30 H10G 1 1 1 5 0 61.618 -0.016 0.639 -0.630 0.264 C5G C3G #27 C7G #31 H5G 1 1 1 5 0 -64.911 -0.057 0.639 -0.630 0.264 C5G C3G #27 C7G #31 H6G 1 1 1 5 0 54.749 0.089 0.639 -0.630 0.264 C5G C3G #27 C7G #31 H7G 1 1 1 5 0 174.289 0.001 0.639 -0.630 0.264 C6G C3G #27 C5G #29 H11G 1 1 1 5 0 177.261 0.000 0.639 -0.630 0.264 C6G C3G #27 C5G #29 H12G 1 1 1 5 0 -62.446 -0.027 0.639 -0.630 0.264 C6G C3G #27 C5G #29 H13G 1 1 1 5 0 57.637 0.042 0.639 -0.630 0.264 C6G C3G #27 C7G #31 H5G 1 1 1 5 0 -179.761 0.000 0.639 -0.630 0.264 C6G C3G #27 C7G #31 H6G 1 1 1 5 0 -60.101 0.005 0.639 -0.630 0.264 C6G C3G #27 C7G #31 H7G 1 1 1 5 0 59.439 0.015 0.639 -0.630 0.264 C7G C3G #27 C5G #29 H11G 1 1 1 5 0 59.888 0.008 0.639 -0.630 0.264 C7G C3G #27 C5G #29 H12G 1 1 1 5 0 -179.819 0.000 0.639 -0.630 0.264 C7G C3G #27 C5G #29 H13G 1 1 1 5 0 -59.736 0.011 0.639 -0.630 0.264 C7G C3G #27 C6G #30 H8G 1 1 1 5 0 58.512 0.029 0.639 -0.630 0.264 C7G C3G #27 C6G #30 H9G 1 1 1 5 0 -60.725 -0.004 0.639 -0.630 0.264 C7G C3G #27 C6G #30 H10G 1 1 1 5 0 177.510 0.000 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 12.7546 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -1.869 31.772 82.856 -51.084 -39.114 5.473 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #3 S1 #1 3.090 1.982 3.646 -1.664 0.000 4.111 0.131 C1 #3 O1 #2 3.625 -0.064 0.101 -0.165 0.000 3.747 0.067 C2 #5 O1 #2 2.962 0.483 1.095 -0.612 -11.577 3.747 0.067 C3 #6 S1 #1 3.925 -0.119 0.236 -0.355 0.000 4.111 0.131 C3 #6 O1 #2 4.262 -0.045 0.012 -0.057 0.000 3.747 0.067 C4 #7 S1 #1 3.822 -0.094 0.328 -0.422 0.000 4.111 0.131 C4 #7 O2 #4 3.025 0.385 0.953 -0.568 0.000 3.771 0.068 C4 #7 C3 #6 3.250 0.221 0.693 -0.472 0.000 3.938 0.068 C5 #8 S1 #1 4.318 -0.120 0.070 -0.190 0.000 4.111 0.131 C5 #8 O1 #2 4.287 -0.044 0.011 -0.055 0.000 3.747 0.067 C5 #8 C1 #3 3.959 -0.068 0.063 -0.131 0.000 3.938 0.068 C5 #8 O2 #4 3.024 0.387 0.956 -0.569 0.000 3.771 0.068 C6 #9 S1 #1 4.448 -0.109 0.047 -0.156 0.000 4.111 0.131 C6 #9 C1 #3 3.490 0.006 0.304 -0.298 0.000 3.938 0.068 C6 #9 O2 #4 2.841 0.998 1.848 -0.851 0.000 3.771 0.068 C6 #9 C4 #7 3.367 0.088 0.463 -0.376 0.000 3.938 0.068 C7 #10 C1 #3 3.070 0.610 1.291 -0.681 0.000 3.938 0.068 C7 #10 O2 #4 3.796 -0.068 0.062 -0.130 0.000 3.771 0.068 C7 #10 C4 #7 3.585 -0.031 0.219 -0.250 0.000 3.938 0.068 H1 #11 S1 #1 4.038 -0.043 0.025 -0.068 0.000 3.841 0.047 H1 #11 O2 #4 3.375 -0.035 0.029 -0.064 0.000 3.325 0.035 H1 #11 C3 #6 2.938 0.115 0.325 -0.210 0.000 3.599 0.028 H1 #11 C7 #10 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H2 #12 S1 #1 2.727 1.433 2.298 -0.865 0.000 3.841 0.047 H2 #12 O1 #2 2.499 0.455 0.876 -0.421 0.000 3.280 0.036 H2 #12 C4 #7 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H2 #12 C5 #8 2.515 1.010 1.577 -0.567 0.000 3.599 0.028 H2 #12 C6 #9 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H2 #12 C7 #10 2.880 0.166 0.405 -0.239 0.000 3.599 0.028 H2 #12 H1 #11 2.432 0.083 0.241 -0.158 0.000 2.970 0.022 H3 #13 C2 #5 3.527 -0.028 0.036 -0.064 0.000 3.599 0.028 H3 #13 H1 #11 2.473 0.058 0.199 -0.142 0.000 2.970 0.022 H4 #14 S1 #1 3.440 -0.007 0.187 -0.194 0.000 3.841 0.047 H4 #14 O2 #4 2.754 0.107 0.347 -0.240 0.000 3.325 0.035 H4 #14 C2 #5 2.859 0.188 0.438 -0.250 0.000 3.599 0.028 H4 #14 C3 #6 3.601 -0.028 0.028 -0.056 0.000 3.599 0.028 H4 #14 C6 #9 3.412 -0.024 0.055 -0.080 0.000 3.599 0.028 H4 #14 H1 #11 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H5 #15 C1 #3 3.179 0.005 0.131 -0.126 0.000 3.599 0.028 H5 #15 C2 #5 2.770 0.306 0.612 -0.306 0.000 3.599 0.028 H5 #15 C5 #8 2.777 0.295 0.596 -0.301 0.000 3.599 0.028 H5 #15 C6 #9 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H5 #15 H1 #11 2.602 0.009 0.111 -0.102 0.000 2.970 0.022 H5 #15 H2 #12 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022 H6 #16 C2 #5 3.527 -0.028 0.036 -0.064 0.000 3.599 0.028 H6 #16 C5 #8 2.693 0.450 0.816 -0.367 0.000 3.599 0.028 H6 #16 C6 #9 2.774 0.299 0.602 -0.303 0.000 3.599 0.028 H7 #17 C1 #3 2.858 0.189 0.440 -0.251 0.000 3.599 0.028 H7 #17 C2 #5 2.902 0.145 0.373 -0.227 0.000 3.599 0.028 H7 #17 C4 #7 3.018 0.064 0.240 -0.176 0.000 3.599 0.028 H7 #17 C5 #8 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H7 #17 C6 #9 2.779 0.291 0.591 -0.300 0.000 3.599 0.028 H7 #17 H1 #11 2.421 0.091 0.253 -0.163 0.000 2.970 0.022 H8 #18 C2 #5 3.555 -0.028 0.033 -0.061 0.000 3.599 0.028 H8 #18 C5 #8 2.679 0.482 0.861 -0.379 0.000 3.599 0.028 H8 #18 C7 #10 2.756 0.329 0.646 -0.317 0.000 3.599 0.028 H8 #18 H6 #16 2.558 0.021 0.136 -0.114 0.000 2.970 0.022 H8 #18 H7 #17 3.104 -0.020 0.012 -0.032 0.000 2.970 0.022 H9 #19 C1 #3 3.328 -0.019 0.075 -0.094 0.000 3.599 0.028 H9 #19 O2 #4 3.211 -0.034 0.055 -0.089 0.000 3.325 0.035 H9 #19 C2 #5 2.944 0.110 0.317 -0.207 0.000 3.599 0.028 H9 #19 C4 #7 2.755 0.331 0.648 -0.317 0.000 3.599 0.028 H9 #19 C5 #8 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H9 #19 C7 #10 2.807 0.251 0.532 -0.281 0.000 3.599 0.028 H9 #19 H4 #14 2.811 -0.019 0.043 -0.062 0.000 2.970 0.022 H9 #19 H7 #17 2.624 0.004 0.100 -0.097 0.000 2.970 0.022 H10 #20 S1 #1 4.041 -0.043 0.025 -0.068 0.000 3.841 0.047 H10 #20 C1 #3 3.885 -0.024 0.010 -0.034 0.000 3.599 0.028 H10 #20 O2 #4 2.518 0.482 0.909 -0.427 0.000 3.325 0.035 H10 #20 C2 #5 2.858 0.189 0.439 -0.250 0.000 3.599 0.028 H10 #20 C4 #7 3.752 -0.026 0.016 -0.043 0.000 3.599 0.028 H10 #20 C5 #8 2.731 0.374 0.709 -0.336 0.000 3.599 0.028 H10 #20 C7 #10 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H11 #21 O2 #4 3.471 -0.033 0.020 -0.053 0.000 3.325 0.035 H11 #21 C2 #5 2.764 0.316 0.626 -0.311 0.000 3.599 0.028 H11 #21 C6 #9 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028 H11 #21 C7 #10 2.741 0.355 0.682 -0.327 0.000 3.599 0.028 H11 #21 H2 #12 2.308 0.204 0.425 -0.221 0.000 2.970 0.022 H11 #21 H5 #15 2.574 0.016 0.126 -0.109 0.000 2.970 0.022 H11 #21 H6 #16 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022 H12 #22 S1 #1 3.880 -0.047 0.042 -0.088 0.000 3.841 0.047 H12 #22 O2 #4 2.718 0.141 0.403 -0.262 0.000 3.325 0.035 H12 #22 C2 #5 2.760 0.322 0.635 -0.313 0.000 3.599 0.028 H12 #22 C6 #9 2.735 0.366 0.698 -0.332 0.000 3.599 0.028 H12 #22 C7 #10 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H12 #22 H2 #12 2.791 -0.018 0.047 -0.065 0.000 2.970 0.022 H12 #22 H8 #18 3.047 -0.021 0.015 -0.036 0.000 2.970 0.022 H12 #22 H10 #20 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H13 #23 C2 #5 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H13 #23 C6 #9 2.694 0.449 0.815 -0.366 0.000 3.599 0.028 H13 #23 C7 #10 2.741 0.356 0.683 -0.328 0.000 3.599 0.028 H13 #23 H5 #15 3.145 -0.019 0.010 -0.030 0.000 2.970 0.022 H13 #23 H6 #16 2.481 0.054 0.192 -0.139 0.000 2.970 0.022 H13 #23 H8 #18 2.435 0.081 0.238 -0.157 0.000 2.970 0.022 H13 #23 H10 #20 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022 O2G #24 C2 #5 2.851 0.949 1.780 -0.831 -7.980 3.771 0.068 O2G #24 C3 #6 4.360 -0.042 0.010 -0.052 0.000 3.771 0.068 O2G #24 C4 #7 3.025 0.385 0.953 -0.568 0.000 3.771 0.068 O2G #24 H1 #11 3.375 -0.035 0.029 -0.064 0.000 3.325 0.035 O2G #24 H2 #12 3.134 -0.029 0.075 -0.104 0.000 3.325 0.035 O2G #24 H3 #13 3.457 -0.033 0.021 -0.055 0.000 3.325 0.035 O2G #24 H4 #14 2.754 0.107 0.347 -0.240 0.000 3.325 0.035 C2G #25 O1 #2 2.962 0.483 1.095 -0.612 -11.577 3.747 0.067 C2G #25 O2 #4 2.851 0.949 1.779 -0.830 -7.980 3.771 0.068 C2G #25 C3 #6 3.981 -0.067 0.059 -0.126 0.000 3.938 0.068 C2G #25 C7 #10 4.492 -0.045 0.012 -0.057 0.000 3.938 0.068 C2G #25 H2 #12 2.628 0.612 1.041 -0.429 0.000 3.599 0.028 C2G #25 H3 #13 2.854 0.193 0.446 -0.253 0.000 3.599 0.028 C2G #25 H4 #14 2.859 0.188 0.438 -0.250 0.000 3.599 0.028 H3G #26 O2 #4 3.457 -0.033 0.021 -0.055 0.000 3.325 0.035 H3G #26 C2 #5 2.854 0.193 0.446 -0.253 0.000 3.599 0.028 H3G #26 C3 #6 2.960 0.099 0.299 -0.200 0.000 3.599 0.028 H3G #26 C6 #9 2.826 0.227 0.497 -0.270 0.000 3.599 0.028 H3G #26 C7 #10 3.061 0.043 0.204 -0.161 0.000 3.599 0.028 H3G #26 H1 #11 2.473 0.058 0.199 -0.142 0.000 2.970 0.022 H3G #26 H7 #17 2.340 0.165 0.368 -0.203 0.000 2.970 0.022 H3G #26 H9 #19 2.028 0.990 1.495 -0.505 0.000 2.970 0.022 H3G #26 C2G #25 3.527 -0.028 0.036 -0.064 0.000 3.599 0.028 C3G #27 S1 #1 3.925 -0.119 0.236 -0.355 0.000 4.111 0.131 C3G #27 O1 #2 4.262 -0.045 0.012 -0.057 0.000 3.747 0.067 C3G #27 O2 #4 4.360 -0.042 0.010 -0.052 0.000 3.771 0.068 C3G #27 C2 #5 3.981 -0.067 0.059 -0.126 0.000 3.938 0.068 C3G #27 C4 #7 3.250 0.221 0.693 -0.472 0.000 3.938 0.068 C3G #27 H1 #11 2.938 0.115 0.325 -0.210 0.000 3.599 0.028 C3G #27 H3 #13 2.960 0.099 0.299 -0.200 0.000 3.599 0.028 C3G #27 H4 #14 3.601 -0.028 0.028 -0.056 0.000 3.599 0.028 H2G #28 S1 #1 2.727 1.433 2.298 -0.865 0.000 3.841 0.047 H2G #28 O1 #2 2.499 0.455 0.876 -0.421 0.000 3.280 0.036 H2G #28 O2 #4 3.134 -0.029 0.075 -0.104 0.000 3.325 0.035 H2G #28 C2 #5 2.628 0.612 1.041 -0.429 0.000 3.599 0.028 H2G #28 C4 #7 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H2G #28 H1 #11 2.432 0.083 0.241 -0.158 0.000 2.970 0.022 H2G #28 H2 #12 2.282 0.241 0.479 -0.238 0.000 2.970 0.022 C5G #29 S1 #1 4.318 -0.120 0.070 -0.190 0.000 4.111 0.131 C5G #29 O1 #2 4.287 -0.044 0.011 -0.055 0.000 3.747 0.067 C5G #29 C1 #3 3.959 -0.068 0.063 -0.131 0.000 3.938 0.068 C5G #29 O2G #24 3.024 0.387 0.956 -0.569 0.000 3.771 0.068 C5G #29 H2G #28 2.515 1.010 1.577 -0.567 0.000 3.599 0.028 C6G #30 S1 #1 4.448 -0.109 0.047 -0.156 0.000 4.111 0.131 C6G #30 C1 #3 3.490 0.006 0.304 -0.298 0.000 3.938 0.068 C6G #30 C4 #7 3.367 0.088 0.463 -0.376 0.000 3.938 0.068 C6G #30 H3 #13 2.826 0.227 0.496 -0.270 0.000 3.599 0.028 C6G #30 H4 #14 3.412 -0.024 0.055 -0.080 0.000 3.599 0.028 C6G #30 O2G #24 2.841 0.997 1.848 -0.850 0.000 3.771 0.068 C6G #30 H2G #28 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 C7G #31 C1 #3 3.070 0.610 1.291 -0.681 0.000 3.938 0.068 C7G #31 C2 #5 4.492 -0.045 0.012 -0.057 0.000 3.938 0.068 C7G #31 C4 #7 3.585 -0.031 0.219 -0.250 0.000 3.938 0.068 C7G #31 H1 #11 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 C7G #31 H3 #13 3.061 0.043 0.204 -0.161 0.000 3.599 0.028 C7G #31 O2G #24 3.796 -0.068 0.062 -0.130 0.000 3.771 0.068 C7G #31 H2G #28 2.880 0.166 0.405 -0.239 0.000 3.599 0.028 H11G #32 O2G #24 3.471 -0.033 0.020 -0.053 0.000 3.325 0.035 H11G #32 C2G #25 2.764 0.316 0.627 -0.311 0.000 3.599 0.028 H11G #32 H2G #28 2.308 0.204 0.426 -0.221 0.000 2.970 0.022 H11G #32 C6G #30 3.450 -0.026 0.048 -0.074 0.000 3.599 0.028 H11G #32 C7G #31 2.741 0.355 0.682 -0.328 0.000 3.599 0.028 H12G #33 S1 #1 3.880 -0.047 0.042 -0.088 0.000 3.841 0.047 H12G #33 O2G #24 2.718 0.141 0.403 -0.262 0.000 3.325 0.035 H12G #33 C2G #25 2.760 0.322 0.635 -0.313 0.000 3.599 0.028 H12G #33 H2G #28 2.791 -0.018 0.047 -0.065 0.000 2.970 0.022 H12G #33 C6G #30 2.735 0.366 0.698 -0.332 0.000 3.599 0.028 H12G #33 C7G #31 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H13G #34 C2G #25 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H13G #34 C6G #30 2.694 0.449 0.815 -0.366 0.000 3.599 0.028 H13G #34 C7G #31 2.741 0.356 0.683 -0.328 0.000 3.599 0.028 H8G #35 C2G #25 3.555 -0.028 0.033 -0.061 0.000 3.599 0.028 H8G #35 C5G #29 2.679 0.482 0.861 -0.379 0.000 3.599 0.028 H8G #35 C7G #31 2.756 0.329 0.646 -0.317 0.000 3.599 0.028 H8G #35 H12G #33 3.047 -0.021 0.015 -0.036 0.000 2.970 0.022 H8G #35 H13G #34 2.435 0.081 0.238 -0.157 0.000 2.970 0.022 H9G #36 C1 #3 3.328 -0.019 0.075 -0.094 0.000 3.599 0.028 H9G #36 C4 #7 2.755 0.331 0.648 -0.317 0.000 3.599 0.028 H9G #36 H3 #13 2.028 0.989 1.494 -0.505 0.000 2.970 0.022 H9G #36 H4 #14 2.811 -0.019 0.043 -0.062 0.000 2.970 0.022 H9G #36 O2G #24 3.211 -0.034 0.055 -0.089 0.000 3.325 0.035 H9G #36 C2G #25 2.944 0.110 0.317 -0.207 0.000 3.599 0.028 H9G #36 C5G #29 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H9G #36 C7G #31 2.807 0.251 0.532 -0.281 0.000 3.599 0.028 H10G #37 S1 #1 4.041 -0.043 0.025 -0.068 0.000 3.841 0.047 H10G #37 C1 #3 3.885 -0.024 0.010 -0.034 0.000 3.599 0.028 H10G #37 C4 #7 3.752 -0.026 0.016 -0.043 0.000 3.599 0.028 H10G #37 O2G #24 2.518 0.482 0.909 -0.427 0.000 3.325 0.035 H10G #37 C2G #25 2.858 0.189 0.439 -0.250 0.000 3.599 0.028 H10G #37 C5G #29 2.731 0.374 0.709 -0.336 0.000 3.599 0.028 H10G #37 C7G #31 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H10G #37 H12G #33 2.538 0.028 0.148 -0.120 0.000 2.970 0.022 H10G #37 H13G #34 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022 H5G #38 C1 #3 3.179 0.005 0.131 -0.126 0.000 3.599 0.028 H5G #38 H1 #11 2.602 0.009 0.111 -0.102 0.000 2.970 0.022 H5G #38 C2G #25 2.770 0.306 0.612 -0.306 0.000 3.599 0.028 H5G #38 H2G #28 2.671 -0.005 0.081 -0.086 0.000 2.970 0.022 H5G #38 C5G #29 2.777 0.295 0.596 -0.301 0.000 3.599 0.028 H5G #38 C6G #30 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H5G #38 H11G #32 2.574 0.016 0.126 -0.109 0.000 2.970 0.022 H5G #38 H13G #34 3.145 -0.019 0.010 -0.030 0.000 2.970 0.022 H6G #39 C2G #25 3.527 -0.028 0.036 -0.064 0.000 3.599 0.028 H6G #39 C5G #29 2.693 0.450 0.816 -0.367 0.000 3.599 0.028 H6G #39 C6G #30 2.774 0.299 0.602 -0.303 0.000 3.599 0.028 H6G #39 H11G #32 3.018 -0.021 0.018 -0.039 0.000 2.970 0.022 H6G #39 H13G #34 2.481 0.054 0.192 -0.139 0.000 2.970 0.022 H6G #39 H8G #35 2.558 0.021 0.136 -0.114 0.000 2.970 0.022 H7G #40 C1 #3 2.858 0.189 0.440 -0.251 0.000 3.599 0.028 H7G #40 C4 #7 3.018 0.064 0.240 -0.176 0.000 3.599 0.028 H7G #40 H1 #11 2.421 0.091 0.253 -0.163 0.000 2.970 0.022 H7G #40 H3 #13 2.340 0.165 0.368 -0.203 0.000 2.970 0.022 H7G #40 C2G #25 2.902 0.145 0.373 -0.227 0.000 3.599 0.028 H7G #40 C5G #29 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H7G #40 C6G #30 2.779 0.291 0.591 -0.300 0.000 3.599 0.028 H7G #40 H8G #35 3.104 -0.020 0.012 -0.032 0.000 2.970 0.022 H7G #40 H9G #36 2.624 0.004 0.100 -0.097 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-AMINO-3-PHENYLPYRAZOLE 981051420 New Structure Name/Conformational Index: SAWKEG10 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N2 #2 N5A C1 #3 C5B C2 #4 C5B C3 #5 C5A N3 #6 NR C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB H1 #13 HC H2 #14 HC H3 #15 HNR H4 #16 HNR H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N2 #2 65 C1 #3 64 C2 #4 64 C3 #5 63 N3 #6 8 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 H1 #13 5 H2 #14 5 H3 #15 23 H4 #16 23 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.719 N2 #2 -0.707 C1 #3 0.235 C2 #4 -0.150 C3 #5 -0.302 N3 #6 -0.869 C4 #7 0.054 C5 #8 -0.150 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 H1 #13 0.150 H2 #14 0.150 H3 #15 0.360 H4 #16 0.360 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 H9 #21 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -41.22032 Bond Stretching 2.14145 Angle Bending 2.67550 Out-of-Plane Bending 0.00000 Stretch-Bend 0.17562 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 34.81849 vdW Attraction -16.99772 Net vdW 17.82077 Electrostatic -64.03366 RMS gradient = 4.29E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 39 65 0 1.328 1.339 -0.011 0.051 5.513 N1 #1 C3 #5 39 63 0 1.356 1.364 -0.008 0.033 6.301 N1 #1 N3 #6 39 8 0 1.391 1.408 -0.017 0.072 3.435 N2 #2 C1 #3 65 64 0 1.346 1.335 0.011 0.066 8.258 C1 #3 C2 #4 64 64 0 1.424 1.418 0.006 0.010 4.313 C1 #3 C4 #7 64 37 1 1.469 1.432 0.037 0.494 5.265 C2 #4 C3 #5 64 63 0 1.374 1.377 -0.003 0.004 7.118 C2 #4 H1 #13 64 5 0 1.080 1.080 0.000 0.000 5.506 C3 #5 H2 #14 63 5 0 1.080 1.080 0.000 0.000 5.531 N3 #6 H3 #15 8 23 0 1.017 1.019 -0.002 0.002 6.490 N3 #6 H4 #16 8 23 0 1.017 1.019 -0.002 0.002 6.490 C4 #7 C5 #8 37 37 0 1.404 1.374 0.030 0.347 5.573 C4 #7 C9 #12 37 37 0 1.403 1.374 0.029 0.324 5.573 C5 #8 C6 #9 37 37 0 1.398 1.374 0.024 0.216 5.573 C5 #8 H5 #17 37 5 0 1.088 1.084 0.004 0.008 5.306 C6 #9 C7 #10 37 37 0 1.392 1.374 0.018 0.127 5.573 C6 #9 H6 #18 37 5 0 1.087 1.084 0.003 0.003 5.306 C7 #10 C8 #11 37 37 0 1.393 1.374 0.019 0.134 5.573 C7 #10 H7 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C8 #11 C9 #12 37 37 0 1.399 1.374 0.025 0.240 5.573 C8 #11 H8 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #12 H9 #21 37 5 0 1.086 1.084 0.002 0.002 5.306 TOTAL BOND STRAIN ENERGY = 2.1414 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 65 39 63 0 113.896 112.087 1.809 0.091 1.284 N2 N1 #1 N3 65 39 8 0 121.916 127.145 -5.229 0.657 1.057 C3 N1 #1 N3 63 39 8 0 124.188 124.868 -0.680 0.010 1.000 N1 N2 #2 C1 39 65 64 0 105.008 101.550 3.458 0.445 1.738 N2 C1 #3 C2 65 64 64 0 109.949 113.570 -3.621 0.270 0.916 N2 C1 #3 C4 65 64 37 1 121.639 122.866 -1.227 0.031 0.942 C2 C1 #3 C4 64 64 37 1 128.412 128.673 -0.261 0.001 0.772 C1 C2 #4 C3 64 64 63 0 105.427 108.239 -2.812 0.153 0.866 C1 C2 #4 H1 64 64 5 0 128.452 127.405 1.047 0.013 0.546 C3 C2 #4 H1 63 64 5 0 126.121 126.170 -0.049 0.000 0.501 N1 C3 #5 C2 39 63 64 0 105.720 107.255 -1.535 0.042 0.813 N1 C3 #5 H2 39 63 5 0 121.808 121.127 0.681 0.006 0.617 C2 C3 #5 H2 64 63 5 0 132.472 131.721 0.751 0.007 0.577 N1 N3 #6 H3 39 8 23 0 107.886 111.820 -3.934 0.264 0.757 N1 N3 #6 H4 39 8 23 0 107.881 111.820 -3.939 0.265 0.757 H3 N3 #6 H4 23 8 23 0 104.071 105.998 -1.927 0.049 0.595 C1 C4 #7 C5 64 37 37 1 120.431 118.973 1.458 0.042 0.912 C1 C4 #7 C9 64 37 37 1 121.339 118.973 2.366 0.110 0.912 C5 C4 #7 C9 37 37 37 0 118.230 119.977 -1.747 0.045 0.669 C4 C5 #8 C6 37 37 37 0 120.996 119.977 1.019 0.015 0.669 C4 C5 #8 H5 37 37 5 0 120.186 120.571 -0.385 0.002 0.563 C6 C5 #8 H5 37 37 5 0 118.818 120.571 -1.753 0.038 0.563 C5 C6 #9 C7 37 37 37 0 120.004 119.977 0.027 0.000 0.669 C5 C6 #9 H6 37 37 5 0 119.824 120.571 -0.747 0.007 0.563 C7 C6 #9 H6 37 37 5 0 120.172 120.571 -0.399 0.002 0.563 C6 C7 #10 C8 37 37 37 0 119.818 119.977 -0.159 0.000 0.669 C6 C7 #10 H7 37 37 5 0 120.051 120.571 -0.520 0.003 0.563 C8 C7 #10 H7 37 37 5 0 120.131 120.571 -0.440 0.002 0.563 C7 C8 #11 C9 37 37 37 0 120.177 119.977 0.200 0.001 0.669 C7 C8 #11 H8 37 37 5 0 119.913 120.571 -0.658 0.005 0.563 C9 C8 #11 H8 37 37 5 0 119.910 120.571 -0.661 0.005 0.563 C4 C9 #12 C8 37 37 37 0 120.775 119.977 0.798 0.009 0.669 C4 C9 #12 H9 37 37 5 0 121.151 120.571 0.580 0.004 0.563 C8 C9 #12 H9 37 37 5 0 118.074 120.571 -2.497 0.078 0.563 TOTAL ANGLE STRAIN ENERGY = 2.6755 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 65 39 63 0 113.896 1.809 -0.011 -0.026 0.506 C3 N1 #1 N2 63 39 65 0 113.896 1.809 -0.008 -0.028 0.741 N2 N1 #1 N3 65 39 8 0 121.916 -5.229 -0.011 0.044 0.300 N3 N1 #1 N2 8 39 65 0 121.916 -5.229 -0.017 0.066 0.300 C3 N1 #1 N3 63 39 8 0 124.188 -0.680 -0.008 0.004 0.300 N3 N1 #1 C3 8 39 63 0 124.188 -0.680 -0.017 0.009 0.300 N1 N2 #2 C1 39 65 64 0 105.008 3.458 -0.011 -0.051 0.528 C1 N2 #2 N1 64 65 39 0 105.008 3.458 0.011 0.059 0.644 N2 C1 #3 C2 65 64 64 0 109.949 -3.621 0.011 -0.039 0.403 C2 C1 #3 N2 64 64 65 0 109.949 -3.621 0.006 -0.004 0.079 N2 C1 #3 C4 65 64 37 1 121.639 -1.227 0.011 -0.010 0.300 C4 C1 #3 N2 37 64 65 1 121.639 -1.227 0.037 -0.035 0.300 C2 C1 #3 C4 64 64 37 1 128.412 -0.261 0.006 -0.001 0.300 C4 C1 #3 C2 37 64 64 1 128.412 -0.261 0.037 -0.007 0.300 C1 C2 #4 C3 64 64 63 0 105.427 -2.812 0.006 -0.001 0.030 C3 C2 #4 C1 63 64 64 0 105.427 -2.812 -0.003 0.004 0.206 C1 C2 #4 H1 64 64 5 0 128.452 1.047 0.006 0.006 0.369 H1 C2 #4 C1 5 64 64 0 128.452 1.047 0.000 0.000 0.085 C3 C2 #4 H1 63 64 5 0 126.121 -0.049 -0.003 0.000 0.345 H1 C2 #4 C3 5 64 63 0 126.121 -0.049 0.000 0.000 0.086 N1 C3 #5 C2 39 63 64 0 105.720 -1.535 -0.008 0.014 0.422 C2 C3 #5 N1 64 63 39 0 105.720 -1.535 -0.003 0.005 0.409 N1 C3 #5 H2 39 63 5 0 121.808 0.681 -0.008 -0.009 0.654 H2 C3 #5 N1 5 63 39 0 121.808 0.681 0.000 0.000 0.009 C2 C3 #5 H2 64 63 5 0 132.472 0.751 -0.003 -0.002 0.370 H2 C3 #5 C2 5 63 64 0 132.472 0.751 0.000 0.000 0.055 N1 N3 #6 H3 39 8 23 0 107.886 -3.934 -0.017 0.050 0.300 H3 N3 #6 N1 23 8 39 0 107.886 -3.934 -0.002 0.002 0.100 N1 N3 #6 H4 39 8 23 0 107.881 -3.939 -0.017 0.050 0.300 H4 N3 #6 N1 23 8 39 0 107.881 -3.939 -0.002 0.002 0.100 H3 N3 #6 H4 23 8 23 0 104.071 -1.927 -0.002 0.002 0.190 H4 N3 #6 H3 23 8 23 0 104.071 -1.927 -0.002 0.002 0.190 C1 C4 #7 C5 64 37 37 2 120.431 1.458 0.037 0.041 0.300 C5 C4 #7 C1 37 37 64 2 120.431 1.458 0.030 0.033 0.300 C1 C4 #7 C9 64 37 37 2 121.339 2.366 0.037 0.067 0.300 C9 C4 #7 C1 37 37 64 2 121.339 2.366 0.029 0.052 0.300 C5 C4 #7 C9 37 37 37 0 118.230 -1.747 0.030 0.055 -0.411 C9 C4 #7 C5 37 37 37 0 118.230 -1.747 0.029 0.053 -0.411 C4 C5 #8 C6 37 37 37 0 120.996 1.019 0.030 -0.032 -0.411 C6 C5 #8 C4 37 37 37 0 120.996 1.019 0.024 -0.025 -0.411 C4 C5 #8 H5 37 37 5 0 120.186 -0.385 0.030 -0.007 0.250 H5 C5 #8 C4 5 37 37 0 120.186 -0.385 0.004 -0.001 0.279 C6 C5 #8 H5 37 37 5 0 118.818 -1.753 0.024 -0.026 0.250 H5 C5 #8 C6 5 37 37 0 118.818 -1.753 0.004 -0.006 0.279 C5 C6 #9 C7 37 37 37 0 120.004 0.027 0.024 -0.001 -0.411 C7 C6 #9 C5 37 37 37 0 120.004 0.027 0.018 -0.001 -0.411 C5 C6 #9 H6 37 37 5 0 119.824 -0.747 0.024 -0.011 0.250 H6 C6 #9 C5 5 37 37 0 119.824 -0.747 0.003 -0.001 0.279 C7 C6 #9 H6 37 37 5 0 120.172 -0.399 0.018 -0.005 0.250 H6 C6 #9 C7 5 37 37 0 120.172 -0.399 0.003 -0.001 0.279 C6 C7 #10 C8 37 37 37 0 119.818 -0.159 0.018 0.003 -0.411 C8 C7 #10 C6 37 37 37 0 119.818 -0.159 0.019 0.003 -0.411 C6 C7 #10 H7 37 37 5 0 120.051 -0.520 0.018 -0.006 0.250 H7 C7 #10 C6 5 37 37 0 120.051 -0.520 0.003 -0.001 0.279 C8 C7 #10 H7 37 37 5 0 120.131 -0.440 0.019 -0.005 0.250 H7 C7 #10 C8 5 37 37 0 120.131 -0.440 0.003 -0.001 0.279 C7 C8 #11 C9 37 37 37 0 120.177 0.200 0.019 -0.004 -0.411 C9 C8 #11 C7 37 37 37 0 120.177 0.200 0.025 -0.005 -0.411 C7 C8 #11 H8 37 37 5 0 119.913 -0.658 0.019 -0.008 0.250 H8 C8 #11 C7 5 37 37 0 119.913 -0.658 0.003 -0.001 0.279 C9 C8 #11 H8 37 37 5 0 119.910 -0.661 0.025 -0.010 0.250 H8 C8 #11 C9 5 37 37 0 119.910 -0.661 0.003 -0.001 0.279 C4 C9 #12 C8 37 37 37 0 120.775 0.798 0.029 -0.024 -0.411 C8 C9 #12 C4 37 37 37 0 120.775 0.798 0.025 -0.021 -0.411 C4 C9 #12 H9 37 37 5 0 121.151 0.580 0.029 0.011 0.250 H9 C9 #12 C4 5 37 37 0 121.151 0.580 0.002 0.001 0.279 C8 C9 #12 H9 37 37 5 0 118.074 -2.497 0.025 -0.039 0.250 H9 C9 #12 C8 5 37 37 0 118.074 -2.497 0.002 -0.004 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1756 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C3 N3 #6 65 39 63 8 0.000 0.000 0.020 N2 N1 N3 C3 #5 65 39 8 63 0.000 0.000 0.020 C3 N1 N3 N2 #2 63 39 8 65 0.000 0.000 0.020 N2 C1 C2 C4 #7 65 64 64 37 0.000 0.000 0.040 N2 C1 C4 C2 #4 65 64 37 64 0.000 0.000 0.040 C2 C1 C4 N2 #2 64 64 37 65 0.000 0.000 0.040 C1 C2 C3 H1 #13 64 64 63 5 0.000 0.000 0.006 C1 C2 H1 C3 #5 64 64 5 63 0.000 0.000 0.006 C3 C2 H1 C1 #3 63 64 5 64 0.000 0.000 0.006 N1 C3 C2 H2 #14 39 63 64 5 0.000 0.000 0.019 N1 C3 H2 C2 #4 39 63 5 64 0.000 0.000 0.019 C2 C3 H2 N1 #1 64 63 5 39 0.000 0.000 0.019 N1 N3 H3 H4 #16 39 8 23 23 62.028 0.000 0.000 N1 N3 H4 H3 #15 39 8 23 23 -62.026 0.000 0.000 H3 N3 H4 N1 #1 23 8 23 39 60.054 0.000 0.000 C1 C4 C5 C9 #12 64 37 37 37 0.000 0.000 0.035 C1 C4 C9 C5 #8 64 37 37 37 0.000 0.000 0.035 C5 C4 C9 C1 #3 37 37 37 64 0.000 0.000 0.035 C4 C5 C6 H5 #17 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H6 #18 37 37 37 5 0.000 0.000 0.015 C5 C6 H6 C7 #10 37 37 5 37 0.000 0.000 0.015 C7 C6 H6 C5 #8 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H7 #19 37 37 37 5 0.000 0.000 0.015 C6 C7 H7 C8 #11 37 37 5 37 0.000 0.000 0.015 C8 C7 H7 C6 #9 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H8 #20 37 37 37 5 0.000 0.000 0.015 C7 C8 H8 C9 #12 37 37 5 37 0.000 0.000 0.015 C9 C8 H8 C7 #10 37 37 5 37 0.000 0.000 0.015 C4 C9 C8 H9 #21 37 37 37 5 0.000 0.000 0.015 C4 C9 H9 C8 #11 37 37 5 37 0.000 0.000 0.015 C8 C9 H9 C4 #7 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 C2 39 65 64 64 0 0.004 0.000 0.000 7.000 0.000 N1 N2 #2 C1 #3 C4 39 65 64 37 0 -179.996 0.000 0.000 7.000 0.000 N1 C3 #5 C2 #4 C1 39 63 64 64 0 0.000 0.000 0.000 7.000 0.000 N1 C3 #5 C2 #4 H1 39 63 64 5 0 179.999 0.000 0.000 7.000 0.000 N2 N1 #1 C3 #5 C2 65 39 63 64 0 0.003 0.000 0.000 4.000 0.000 N2 N1 #1 C3 #5 H2 65 39 63 5 0 -179.997 0.000 0.000 4.000 0.000 N2 N1 #1 N3 #6 H3 65 39 8 23 0 55.930 0.000 0.000 0.000 0.000 N2 N1 #1 N3 #6 H4 65 39 8 23 0 -55.944 0.000 0.000 0.000 0.000 N2 C1 #3 C2 #4 C3 65 64 64 63 0 -0.002 0.000 0.000 7.000 0.000 N2 C1 #3 C2 #4 H1 65 64 64 5 0 179.999 0.000 0.000 7.000 0.000 N2 C1 #3 C4 #7 C5 65 64 37 37 1 -0.003 0.000 0.000 1.800 0.000 N2 C1 #3 C4 #7 C9 65 64 37 37 1 -179.998 0.000 0.000 1.800 0.000 C1 N2 #2 N1 #1 C3 64 65 39 63 0 -0.004 0.000 0.000 4.000 0.000 C1 N2 #2 N1 #1 N3 64 65 39 8 0 -179.997 0.000 0.000 4.000 0.000 C1 C2 #4 C3 #5 H2 64 64 63 5 0 179.999 0.000 0.000 7.000 0.000 C1 C4 #7 C5 #8 C6 64 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 C1 C4 #7 C5 #8 H5 64 37 37 5 0 0.009 0.000 0.000 7.000 0.000 C1 C4 #7 C9 #12 C8 64 37 37 37 0 179.996 0.000 0.000 7.000 0.000 C1 C4 #7 C9 #12 H9 64 37 37 5 0 0.000 0.000 0.000 7.000 0.000 C2 C1 #3 C4 #7 C5 64 64 37 37 1 179.997 0.000 0.000 1.800 0.000 C2 C1 #3 C4 #7 C9 64 64 37 37 1 0.002 0.000 0.000 1.800 0.000 C2 C3 #5 N1 #1 N3 64 63 39 8 0 179.996 0.000 0.000 4.000 0.000 C3 N1 #1 N3 #6 H3 63 39 8 23 0 -124.063 0.000 0.000 0.000 0.000 C3 N1 #1 N3 #6 H4 63 39 8 23 0 124.063 0.000 0.000 0.000 0.000 C3 C2 #4 C1 #3 C4 63 64 64 37 0 179.997 0.000 0.000 7.000 0.000 N3 N1 #1 C3 #5 H2 8 39 63 5 0 -0.003 0.000 0.000 4.000 0.000 C4 C1 #3 C2 #4 H1 37 64 64 5 0 -0.002 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 C7 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C4 C5 #8 C6 #9 H6 37 37 37 5 0 -179.993 0.000 0.000 7.000 0.000 C4 C9 #12 C8 #11 C7 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C4 C9 #12 C8 #11 H8 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C5 C4 #7 C9 #12 C8 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C5 C4 #7 C9 #12 H9 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C6 C5 #8 C4 #7 C9 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C6 C7 #10 C8 #11 C9 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000 C6 C7 #10 C8 #11 H8 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C7 C6 #9 C5 #8 H5 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 H9 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C8 C7 #10 C6 #9 H6 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C9 C4 #7 C5 #8 H5 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C9 C8 #11 C7 #10 H7 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 H1 C2 #4 C3 #5 H2 5 64 63 5 0 -0.002 0.000 0.000 7.000 0.000 H5 C5 #8 C6 #9 H6 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H6 C6 #9 C7 #10 H7 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H7 C7 #10 C8 #11 H8 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 H8 C8 #11 C9 #12 H9 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -46.213 17.821 34.818 -16.998 -64.034 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #6 C1 #3 3.460 0.146 0.574 -0.428 -14.479 4.115 0.069 N3 #6 C2 #4 3.524 0.085 0.465 -0.380 9.084 4.115 0.069 C4 #7 N1 #1 3.532 0.065 0.426 -0.361 2.698 4.095 0.069 C4 #7 C3 #5 3.665 0.032 0.358 -0.326 -1.092 4.193 0.068 C5 #8 N1 #1 4.183 -0.067 0.052 -0.120 -8.457 4.095 0.069 C5 #8 N2 #2 2.887 1.988 3.207 -1.219 8.989 4.055 0.068 C5 #8 C2 #4 3.848 -0.039 0.199 -0.237 1.437 4.193 0.068 C5 #8 C3 #5 4.686 -0.049 0.016 -0.065 3.172 4.193 0.068 C6 #9 N2 #2 4.285 -0.061 0.033 -0.095 8.121 4.055 0.068 C6 #9 C1 #3 3.782 -0.020 0.246 -0.266 -2.289 4.193 0.068 C7 #10 C1 #3 4.287 -0.066 0.051 -0.117 -2.697 4.193 0.068 C7 #10 C4 #7 2.817 3.663 5.424 -1.761 -0.704 4.193 0.068 C8 #11 C1 #3 3.788 -0.022 0.241 -0.263 -2.285 4.193 0.068 C8 #11 C2 #4 4.484 -0.059 0.028 -0.087 1.648 4.193 0.068 C8 #11 C5 #8 2.784 4.116 6.016 -1.899 1.978 4.193 0.068 C9 #12 N1 #1 4.616 -0.048 0.014 -0.063 -7.671 4.095 0.069 C9 #12 N2 #2 3.733 -0.041 0.192 -0.233 6.980 4.055 0.068 C9 #12 C2 #4 3.085 1.349 2.336 -0.987 1.787 4.193 0.068 C9 #12 C3 #5 4.393 -0.063 0.037 -0.100 3.381 4.193 0.068 C9 #12 C6 #9 2.788 4.052 5.932 -1.880 1.974 4.193 0.068 H1 #13 N1 #1 3.224 0.002 0.125 -0.124 8.199 3.633 0.028 H1 #13 N2 #2 3.314 -0.021 0.074 -0.095 -7.850 3.563 0.030 H1 #13 C4 #7 3.024 0.155 0.369 -0.214 0.656 3.793 0.025 H1 #13 C9 #12 2.999 0.177 0.403 -0.225 -2.450 3.793 0.025 H2 #14 N2 #2 3.257 -0.015 0.092 -0.107 -7.985 3.563 0.030 H2 #14 C1 #3 3.296 0.016 0.139 -0.123 2.622 3.793 0.025 H2 #14 N3 #6 2.716 0.507 0.893 -0.387 -11.735 3.667 0.028 H2 #14 H1 #13 2.741 -0.014 0.059 -0.073 2.008 2.970 0.022 H3 #15 N2 #2 2.602 -0.017 0.017 -0.035 -23.894 2.602 0.017 H3 #15 C3 #5 3.080 -0.011 0.109 -0.120 -8.639 3.403 0.031 H4 #16 N2 #2 2.602 -0.017 0.017 -0.035 -23.893 2.602 0.017 H4 #16 C3 #5 3.080 -0.011 0.109 -0.120 -8.639 3.403 0.031 H5 #17 N1 #1 3.884 -0.025 0.012 -0.037 9.100 3.633 0.028 H5 #17 N2 #2 2.562 0.779 1.281 -0.502 -13.480 3.563 0.030 H5 #17 C1 #3 2.716 0.676 1.102 -0.426 3.172 3.793 0.025 H5 #17 C7 #10 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H5 #17 C8 #11 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H5 #17 C9 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #18 C4 #7 3.419 -0.007 0.090 -0.097 0.581 3.793 0.025 H6 #18 C8 #11 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #18 C9 #12 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H6 #18 H5 #17 2.463 0.064 0.209 -0.146 2.230 2.970 0.022 H7 #19 C4 #7 3.904 -0.024 0.017 -0.041 0.680 3.793 0.025 H7 #19 C5 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H7 #19 C9 #12 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H7 #19 H6 #18 2.483 0.053 0.191 -0.138 2.213 2.970 0.022 H8 #20 C4 #7 3.418 -0.007 0.090 -0.097 0.582 3.793 0.025 H8 #20 C5 #8 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H8 #20 C6 #9 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H8 #20 H7 #19 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H9 #21 C1 #3 2.749 0.587 0.981 -0.394 3.134 3.793 0.025 H9 #21 C2 #4 2.786 0.499 0.860 -0.362 -2.634 3.793 0.025 H9 #21 C5 #8 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H9 #21 C6 #9 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H9 #21 C7 #10 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025 H9 #21 H1 #13 2.337 0.169 0.373 -0.204 3.130 2.970 0.022 H9 #21 H8 #20 2.452 0.070 0.220 -0.150 2.239 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-BENZYL-2-IMIDAZOLINE CHLORIDE (PHARMACOLOGICAL ACTIVITITY 981051420 New Structure Name/Conformational Index: SEBPEU01 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NCN+ C1 #2 CNN+ N2 #3 NCN+ C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB H1 #13 HNN+ H2 #14 HNN+ H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H12 #24 HC H13 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 55 C1 #2 57 N2 #3 55 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 H1 #13 36 H2 #14 36 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H12 #24 5 H13 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.500 C1 #2 0.000 N2 #3 0.500 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.794 C1 #2 0.604 N2 #3 -0.794 C2 #4 0.489 C3 #5 0.489 C4 #6 0.248 C5 #7 -0.143 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 H1 #13 0.450 H2 #14 0.450 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.150 H10 #22 0.150 H11 #23 0.150 H12 #24 0.150 H13 #25 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 60.07829 Bond Stretching 2.09577 Angle Bending 10.55393 Out-of-Plane Bending 0.01841 Stretch-Bend -0.15832 Bond Torsion Rotatable Bonds 0.42265 Ring Bonds 2.32128 Total Torsion 2.74393 Nonbonded vdW Repulsion 35.10923 vdW Attraction -18.93380 Net vdW 16.17543 Electrostatic 28.64914 RMS gradient = 2.86E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 55 57 0 1.319 1.319 0.000 0.000 7.227 N1 #1 C3 #5 55 1 0 1.468 1.454 0.014 0.066 4.646 N1 #1 H1 #13 55 36 0 1.017 1.014 0.003 0.006 6.744 C1 #2 N2 #3 57 55 0 1.320 1.319 0.001 0.000 7.227 C1 #2 C4 #6 57 1 0 1.484 1.461 0.023 0.168 4.669 N2 #3 C2 #4 55 1 0 1.472 1.454 0.018 0.106 4.646 N2 #3 H2 #14 55 36 0 1.014 1.014 0.000 0.000 6.744 C2 #4 C3 #5 1 1 0 1.539 1.508 0.031 0.276 4.258 C2 #4 H3 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #4 H4 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #5 H5 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #5 H6 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #6 C5 #7 1 37 0 1.509 1.486 0.023 0.183 4.957 C4 #6 H7 #19 1 5 0 1.098 1.093 0.005 0.007 4.766 C4 #6 H8 #20 1 5 0 1.098 1.093 0.005 0.007 4.766 C5 #7 C6 #8 37 37 0 1.402 1.374 0.028 0.306 5.573 C5 #7 C10 #12 37 37 0 1.402 1.374 0.028 0.305 5.573 C6 #8 C7 #9 37 37 0 1.395 1.374 0.021 0.171 5.573 C6 #8 H9 #21 37 5 0 1.089 1.084 0.005 0.008 5.306 C7 #9 C8 #10 37 37 0 1.393 1.374 0.019 0.143 5.573 C7 #9 H10 #22 37 5 0 1.088 1.084 0.004 0.007 5.306 C8 #10 C9 #11 37 37 0 1.393 1.374 0.019 0.143 5.573 C8 #10 H11 #23 37 5 0 1.088 1.084 0.004 0.007 5.306 C9 #11 C10 #12 37 37 0 1.395 1.374 0.021 0.171 5.573 C9 #11 H12 #24 37 5 0 1.088 1.084 0.004 0.007 5.306 C10 #12 H13 #25 37 5 0 1.089 1.084 0.005 0.008 5.306 TOTAL BOND STRAIN ENERGY = 2.0958 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C3 57 55 1 0 110.372 120.606 -10.234 1.847 0.751 C1 N1 #1 H1 57 55 36 0 120.887 119.499 1.388 0.028 0.663 C3 N1 #1 H1 1 55 36 0 128.740 126.448 2.292 0.035 0.307 N1 C1 #2 N2 55 57 55 0 113.390 126.476 -13.086 3.503 0.855 N1 C1 #2 C4 55 57 1 0 124.474 117.865 6.609 0.929 1.017 N2 C1 #2 C4 55 57 1 0 122.136 117.865 4.271 0.395 1.017 C1 N2 #3 C2 57 55 1 0 110.027 120.606 -10.579 1.979 0.751 C1 N2 #3 H2 57 55 36 0 121.575 119.499 2.076 0.062 0.663 C2 N2 #3 H2 1 55 36 0 128.398 126.448 1.950 0.025 0.307 N2 C2 #4 C3 55 1 1 0 103.205 107.604 -4.399 0.503 1.150 N2 C2 #4 H3 55 1 5 0 109.522 108.507 1.015 0.019 0.861 N2 C2 #4 H4 55 1 5 0 109.516 108.507 1.009 0.019 0.861 C3 C2 #4 H3 1 1 5 0 112.061 110.549 1.512 0.032 0.636 C3 C2 #4 H4 1 1 5 0 112.055 110.549 1.506 0.031 0.636 H3 C2 #4 H4 5 1 5 0 110.235 108.836 1.399 0.022 0.516 N1 C3 #5 C2 55 1 1 0 103.005 107.604 -4.599 0.550 1.150 N1 C3 #5 H5 55 1 5 0 109.615 108.507 1.108 0.023 0.861 N1 C3 #5 H6 55 1 5 0 109.613 108.507 1.106 0.023 0.861 C2 C3 #5 H5 1 1 5 0 112.055 110.549 1.506 0.031 0.636 C2 C3 #5 H6 1 1 5 0 112.060 110.549 1.511 0.031 0.636 H5 C3 #5 H6 5 1 5 0 110.242 108.836 1.406 0.022 0.516 C1 C4 #6 C5 57 1 37 0 114.532 112.047 2.485 0.131 0.981 C1 C4 #6 H7 57 1 5 0 108.979 110.420 -1.441 0.029 0.626 C1 C4 #6 H8 57 1 5 0 108.979 110.420 -1.441 0.029 0.626 C5 C4 #6 H7 37 1 5 0 109.129 109.491 -0.362 0.002 0.627 C5 C4 #6 H8 37 1 5 0 109.132 109.491 -0.359 0.002 0.627 H7 C4 #6 H8 5 1 5 0 105.721 108.836 -3.115 0.112 0.516 C4 C5 #7 C6 1 37 37 0 120.371 120.419 -0.048 0.000 0.803 C4 C5 #7 C10 1 37 37 0 120.376 120.419 -0.043 0.000 0.803 C6 C5 #7 C10 37 37 37 0 119.189 119.977 -0.788 0.009 0.669 C5 C6 #8 C7 37 37 37 0 120.291 119.977 0.314 0.001 0.669 C5 C6 #8 H9 37 37 5 0 121.058 120.571 0.487 0.003 0.563 C7 C6 #8 H9 37 37 5 0 118.647 120.571 -1.924 0.046 0.563 C6 C7 #9 C8 37 37 37 0 120.098 119.977 0.121 0.000 0.669 C6 C7 #9 H10 37 37 5 0 120.189 120.571 -0.382 0.002 0.563 C8 C7 #9 H10 37 37 5 0 119.709 120.571 -0.862 0.009 0.563 C7 C8 #10 C9 37 37 37 0 120.030 119.977 0.053 0.000 0.669 C7 C8 #10 H11 37 37 5 0 119.984 120.571 -0.587 0.004 0.563 C9 C8 #10 H11 37 37 5 0 119.982 120.571 -0.589 0.004 0.563 C8 C9 #11 C10 37 37 37 0 120.097 119.977 0.120 0.000 0.669 C8 C9 #11 H12 37 37 5 0 119.713 120.571 -0.858 0.009 0.563 C10 C9 #11 H12 37 37 5 0 120.187 120.571 -0.384 0.002 0.563 C5 C10 #12 C9 37 37 37 0 120.294 119.977 0.317 0.001 0.669 C5 C10 #12 H13 37 37 5 0 121.054 120.571 0.483 0.003 0.563 C9 C10 #12 H13 37 37 5 0 118.650 120.571 -1.921 0.046 0.563 TOTAL ANGLE STRAIN ENERGY = 10.5539 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C3 57 55 1 0 110.372 -10.234 0.000 -0.002 0.211 C3 N1 #1 C1 1 55 57 0 110.372 -10.234 0.014 -0.061 0.166 C1 N1 #1 H1 57 55 36 0 120.887 1.388 0.000 0.000 0.080 H1 N1 #1 C1 36 55 57 0 120.887 1.388 0.003 0.001 0.093 C3 N1 #1 H1 1 55 36 0 128.740 2.292 0.014 0.016 0.189 H1 N1 #1 C3 36 55 1 0 128.740 2.292 0.003 0.001 0.033 N1 C1 #2 N2 55 57 55 0 113.390 -13.086 0.000 -0.002 0.125 N2 C1 #2 N1 55 57 55 0 113.390 -13.086 0.001 -0.003 0.125 N1 C1 #2 C4 55 57 1 0 124.474 6.609 0.000 0.002 0.300 C4 C1 #2 N1 1 57 55 0 124.474 6.609 0.023 0.114 0.300 N2 C1 #2 C4 55 57 1 0 122.136 4.271 0.001 0.002 0.300 C4 C1 #2 N2 1 57 55 0 122.136 4.271 0.023 0.074 0.300 C1 N2 #3 C2 57 55 1 0 110.027 -10.579 0.001 -0.004 0.211 C2 N2 #3 C1 1 55 57 0 110.027 -10.579 0.018 -0.080 0.166 C1 N2 #3 H2 57 55 36 0 121.575 2.076 0.001 0.000 0.080 H2 N2 #3 C1 36 55 57 0 121.575 2.076 0.000 0.000 0.093 C2 N2 #3 H2 1 55 36 0 128.398 1.950 0.018 0.017 0.189 H2 N2 #3 C2 36 55 1 0 128.398 1.950 0.000 0.000 0.033 N2 C2 #4 C3 55 1 1 0 103.205 -4.399 0.018 -0.060 0.300 C3 C2 #4 N2 1 1 55 0 103.205 -4.399 0.031 -0.103 0.300 N2 C2 #4 H3 55 1 5 0 109.522 1.015 0.018 0.018 0.397 H3 C2 #4 N2 5 1 55 0 109.522 1.015 0.000 0.000 0.030 N2 C2 #4 H4 55 1 5 0 109.516 1.009 0.018 0.018 0.397 H4 C2 #4 N2 5 1 55 0 109.516 1.009 0.000 0.000 0.030 C3 C2 #4 H3 1 1 5 0 112.061 1.512 0.031 0.027 0.227 H3 C2 #4 C3 5 1 1 0 112.061 1.512 0.000 0.000 0.070 C3 C2 #4 H4 1 1 5 0 112.055 1.506 0.031 0.027 0.227 H4 C2 #4 C3 5 1 1 0 112.055 1.506 0.000 0.000 0.070 H3 C2 #4 H4 5 1 5 0 110.235 1.399 0.000 0.000 0.115 H4 C2 #4 H3 5 1 5 0 110.235 1.399 0.000 0.000 0.115 N1 C3 #5 C2 55 1 1 0 103.005 -4.599 0.014 -0.049 0.300 C2 C3 #5 N1 1 1 55 0 103.005 -4.599 0.031 -0.107 0.300 N1 C3 #5 H5 55 1 5 0 109.615 1.108 0.014 0.016 0.397 H5 C3 #5 N1 5 1 55 0 109.615 1.108 0.000 0.000 0.030 N1 C3 #5 H6 55 1 5 0 109.613 1.106 0.014 0.016 0.397 H6 C3 #5 N1 5 1 55 0 109.613 1.106 0.000 0.000 0.030 C2 C3 #5 H5 1 1 5 0 112.055 1.506 0.031 0.027 0.227 H5 C3 #5 C2 5 1 1 0 112.055 1.506 0.000 0.000 0.070 C2 C3 #5 H6 1 1 5 0 112.060 1.511 0.031 0.027 0.227 H6 C3 #5 C2 5 1 1 0 112.060 1.511 0.000 0.000 0.070 H5 C3 #5 H6 5 1 5 0 110.242 1.406 0.000 0.000 0.115 H6 C3 #5 H5 5 1 5 0 110.242 1.406 0.000 0.000 0.115 C1 C4 #6 C5 57 1 37 0 114.532 2.485 0.023 0.043 0.300 C5 C4 #6 C1 37 1 57 0 114.532 2.485 0.023 0.043 0.300 C1 C4 #6 H7 57 1 5 0 108.979 -1.441 0.023 -0.025 0.300 H7 C4 #6 C1 5 1 57 0 108.979 -1.441 0.005 -0.002 0.100 C1 C4 #6 H8 57 1 5 0 108.979 -1.441 0.023 -0.025 0.300 H8 C4 #6 C1 5 1 57 0 108.979 -1.441 0.005 -0.002 0.100 C5 C4 #6 H7 37 1 5 0 109.129 -0.362 0.023 -0.006 0.287 H7 C4 #6 C5 5 1 37 0 109.129 -0.362 0.005 0.000 0.074 C5 C4 #6 H8 37 1 5 0 109.132 -0.359 0.023 -0.006 0.287 H8 C4 #6 C5 5 1 37 0 109.132 -0.359 0.005 0.000 0.074 H7 C4 #6 H8 5 1 5 0 105.721 -3.115 0.005 -0.004 0.115 H8 C4 #6 H7 5 1 5 0 105.721 -3.115 0.005 -0.004 0.115 C4 C5 #7 C6 1 37 37 0 120.371 -0.048 0.023 -0.001 0.485 C6 C5 #7 C4 37 37 1 0 120.371 -0.048 0.028 -0.001 0.311 C4 C5 #7 C10 1 37 37 0 120.376 -0.043 0.023 -0.001 0.485 C10 C5 #7 C4 37 37 1 0 120.376 -0.043 0.028 -0.001 0.311 C6 C5 #7 C10 37 37 37 0 119.189 -0.788 0.028 0.023 -0.411 C10 C5 #7 C6 37 37 37 0 119.189 -0.788 0.028 0.023 -0.411 C5 C6 #8 C7 37 37 37 0 120.291 0.314 0.028 -0.009 -0.411 C7 C6 #8 C5 37 37 37 0 120.291 0.314 0.021 -0.007 -0.411 C5 C6 #8 H9 37 37 5 0 121.058 0.487 0.028 0.009 0.250 H9 C6 #8 C5 5 37 37 0 121.058 0.487 0.005 0.002 0.279 C7 C6 #8 H9 37 37 5 0 118.647 -1.924 0.021 -0.025 0.250 H9 C6 #8 C7 5 37 37 0 118.647 -1.924 0.005 -0.006 0.279 C6 C7 #9 C8 37 37 37 0 120.098 0.121 0.021 -0.003 -0.411 C8 C7 #9 C6 37 37 37 0 120.098 0.121 0.019 -0.002 -0.411 C6 C7 #9 H10 37 37 5 0 120.189 -0.382 0.021 -0.005 0.250 H10 C7 #9 C6 5 37 37 0 120.189 -0.382 0.004 -0.001 0.279 C8 C7 #9 H10 37 37 5 0 119.709 -0.862 0.019 -0.010 0.250 H10 C7 #9 C8 5 37 37 0 119.709 -0.862 0.004 -0.003 0.279 C7 C8 #10 C9 37 37 37 0 120.030 0.053 0.019 -0.001 -0.411 C9 C8 #10 C7 37 37 37 0 120.030 0.053 0.019 -0.001 -0.411 C7 C8 #10 H11 37 37 5 0 119.984 -0.587 0.019 -0.007 0.250 H11 C8 #10 C7 5 37 37 0 119.984 -0.587 0.004 -0.002 0.279 C9 C8 #10 H11 37 37 5 0 119.982 -0.589 0.019 -0.007 0.250 H11 C8 #10 C9 5 37 37 0 119.982 -0.589 0.004 -0.002 0.279 C8 C9 #11 C10 37 37 37 0 120.097 0.120 0.019 -0.002 -0.411 C10 C9 #11 C8 37 37 37 0 120.097 0.120 0.021 -0.003 -0.411 C8 C9 #11 H12 37 37 5 0 119.713 -0.858 0.019 -0.010 0.250 H12 C9 #11 C8 5 37 37 0 119.713 -0.858 0.004 -0.003 0.279 C10 C9 #11 H12 37 37 5 0 120.187 -0.384 0.021 -0.005 0.250 H12 C9 #11 C10 5 37 37 0 120.187 -0.384 0.004 -0.001 0.279 C5 C10 #12 C9 37 37 37 0 120.294 0.317 0.028 -0.009 -0.411 C9 C10 #12 C5 37 37 37 0 120.294 0.317 0.021 -0.007 -0.411 C5 C10 #12 H13 37 37 5 0 121.054 0.483 0.028 0.009 0.250 H13 C10 #12 C5 5 37 37 0 121.054 0.483 0.005 0.002 0.279 C9 C10 #12 H13 37 37 5 0 118.650 -1.921 0.021 -0.025 0.250 H13 C10 #12 C9 5 37 37 0 118.650 -1.921 0.005 -0.006 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1583 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C3 H1 #13 57 55 1 36 0.000 0.000 0.020 C1 N1 H1 C3 #5 57 55 36 1 0.000 0.000 0.020 C3 N1 H1 C1 #2 1 55 36 57 0.000 0.000 0.020 N1 C1 N2 C4 #6 55 57 55 1 0.000 0.000 0.080 N1 C1 C4 N2 #3 55 57 1 55 0.000 0.000 0.080 N2 C1 C4 N1 #1 55 57 1 55 0.000 0.000 0.080 C1 N2 C2 H2 #14 57 55 1 36 0.000 0.000 0.020 C1 N2 H2 C2 #4 57 55 36 1 0.000 0.000 0.020 C2 N2 H2 C1 #2 1 55 36 57 0.000 0.000 0.020 C4 C5 C6 C10 #12 1 37 37 37 -2.534 0.006 0.040 C4 C5 C10 C6 #8 1 37 37 37 2.534 0.006 0.040 C6 C5 C10 C4 #6 37 37 37 1 -2.504 0.005 0.040 C5 C6 C7 H9 #21 37 37 37 5 -0.552 0.000 0.015 C5 C6 H9 C7 #9 37 37 5 37 0.557 0.000 0.015 C7 C6 H9 C5 #7 37 37 5 37 -0.544 0.000 0.015 C6 C7 C8 H10 #22 37 37 37 5 -0.557 0.000 0.015 C6 C7 H10 C8 #10 37 37 5 37 0.558 0.000 0.015 C8 C7 H10 C6 #8 37 37 5 37 -0.555 0.000 0.015 C7 C8 C9 H11 #23 37 37 37 5 -0.666 0.000 0.015 C7 C8 H11 C9 #11 37 37 5 37 0.666 0.000 0.015 C9 C8 H11 C7 #9 37 37 5 37 -0.666 0.000 0.015 C8 C9 C10 H12 #24 37 37 37 5 -0.556 0.000 0.015 C8 C9 H12 C10 #12 37 37 5 37 0.554 0.000 0.015 C10 C9 H12 C8 #10 37 37 5 37 -0.556 0.000 0.015 C5 C10 C9 H13 #25 37 37 37 5 0.557 0.000 0.015 C5 C10 H13 C9 #11 37 37 5 37 -0.562 0.000 0.015 C9 C10 H13 C5 #7 37 37 5 37 0.548 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0184 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 55 57 55 1 5 0.003 0.000 0.000 4.800 0.000 N1 C1 #2 N2 #3 H2 55 57 55 36 0 179.998 0.000 0.273 8.025 0.692 N1 C1 #2 C4 #6 C5 55 57 1 37 0 0.000 0.000 0.000 0.000 0.000 N1 C1 #2 C4 #6 H7 55 57 1 5 0 122.540 0.000 0.000 0.000 0.000 N1 C1 #2 C4 #6 H8 55 57 1 5 0 -122.544 0.000 0.000 0.000 0.000 N1 C3 #5 C2 #4 N2 55 1 1 55 5 0.002 1.700 0.200 -0.800 1.500 N1 C3 #5 C2 #4 H3 55 1 1 5 0 -117.737 0.299 0.000 0.000 0.300 N1 C3 #5 C2 #4 H4 55 1 1 5 0 117.732 0.299 0.000 0.000 0.300 C1 N1 #1 C3 #5 C2 57 55 1 1 5 -0.001 0.000 0.000 0.000 0.000 C1 N1 #1 C3 #5 H5 57 55 1 5 0 -119.435 -0.136 0.000 -0.058 -0.092 C1 N1 #1 C3 #5 H6 57 55 1 5 0 119.439 -0.136 0.000 -0.058 -0.092 C1 N2 #3 C2 #4 C3 57 55 1 1 5 -0.003 0.000 0.000 0.000 0.000 C1 N2 #3 C2 #4 H3 57 55 1 5 0 119.502 -0.136 0.000 -0.058 -0.092 C1 N2 #3 C2 #4 H4 57 55 1 5 0 -119.500 -0.136 0.000 -0.058 -0.092 C1 C4 #6 C5 #7 C6 57 1 37 37 0 -88.533 0.092 0.000 0.000 0.200 C1 C4 #6 C5 #7 C10 57 1 37 37 0 88.530 0.092 0.000 0.000 0.200 N2 C1 #2 N1 #1 C3 55 57 55 1 5 -0.002 0.000 0.000 4.800 0.000 N2 C1 #2 N1 #1 H1 55 57 55 36 0 -179.996 0.000 0.273 8.025 0.692 N2 C1 #2 C4 #6 C5 55 57 1 37 0 -179.999 0.000 0.000 0.000 0.000 N2 C1 #2 C4 #6 H7 55 57 1 5 0 -57.459 0.000 0.000 0.000 0.000 N2 C1 #2 C4 #6 H8 55 57 1 5 0 57.457 0.000 0.000 0.000 0.000 N2 C2 #4 C3 #5 H5 55 1 1 5 0 117.732 0.299 0.000 0.000 0.300 N2 C2 #4 C3 #5 H6 55 1 1 5 0 -117.728 0.299 0.000 0.000 0.300 C2 N2 #3 C1 #2 C4 1 55 57 1 0 -179.997 0.000 0.000 10.000 0.000 C2 C3 #5 N1 #1 H1 1 1 55 36 0 179.993 0.000 0.000 0.000 0.000 C3 N1 #1 C1 #2 C4 1 55 57 1 0 179.999 0.000 0.000 10.000 0.000 C3 C2 #4 N2 #3 H2 1 1 55 36 0 -179.998 0.000 0.000 0.000 0.000 C4 C1 #2 N1 #1 H1 1 57 55 36 0 0.005 0.000 0.000 10.000 0.000 C4 C1 #2 N2 #3 H2 1 57 55 36 0 -0.003 0.000 0.000 10.000 0.000 C4 C5 #7 C6 #8 C7 1 37 37 37 0 177.304 0.015 0.000 7.000 0.000 C4 C5 #7 C6 #8 H9 1 37 37 5 0 -3.341 0.024 0.000 7.000 0.000 C4 C5 #7 C10 #12 C9 1 37 37 37 0 -177.305 0.015 0.000 7.000 0.000 C4 C5 #7 C10 #12 H13 1 37 37 5 0 3.346 0.024 0.000 7.000 0.000 C5 C6 #8 C7 #9 C8 37 37 37 37 0 -0.175 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 H10 37 37 37 5 0 179.181 0.001 0.000 7.000 0.000 C5 C10 #12 C9 #11 C8 37 37 37 37 0 0.176 0.000 0.000 7.000 0.000 C5 C10 #12 C9 #11 H12 37 37 37 5 0 -179.181 0.001 0.000 7.000 0.000 C6 C5 #7 C4 #6 H7 37 37 1 5 0 149.008 0.094 0.000 -0.420 0.391 C6 C5 #7 C4 #6 H8 37 37 1 5 0 33.928 0.025 0.000 -0.420 0.391 C6 C5 #7 C10 #12 C9 37 37 37 37 0 -0.208 0.000 0.000 7.000 0.000 C6 C5 #7 C10 #12 H13 37 37 37 5 0 -179.557 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 C9 37 37 37 37 0 0.140 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 H11 37 37 37 5 0 179.371 0.001 0.000 7.000 0.000 C7 C6 #8 C5 #7 C10 37 37 37 37 0 0.207 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.141 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H12 37 37 37 5 0 179.219 0.001 0.000 7.000 0.000 C8 C7 #9 C6 #8 H9 37 37 37 5 0 -179.545 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 H13 37 37 37 5 0 179.541 0.000 0.000 7.000 0.000 C9 C8 #10 C7 #9 H10 37 37 37 5 0 -179.218 0.001 0.000 7.000 0.000 C10 C5 #7 C4 #6 H7 37 37 1 5 0 -33.929 0.025 0.000 -0.420 0.391 C10 C5 #7 C4 #6 H8 37 37 1 5 0 -149.009 0.094 0.000 -0.420 0.391 C10 C5 #7 C6 #8 H9 37 37 37 5 0 179.562 0.000 0.000 7.000 0.000 C10 C9 #11 C8 #10 H11 37 37 37 5 0 -179.372 0.001 0.000 7.000 0.000 H1 N1 #1 C3 #5 H5 36 55 1 5 0 60.558 -0.044 0.000 -0.058 0.084 H1 N1 #1 C3 #5 H6 36 55 1 5 0 -60.568 -0.044 0.000 -0.058 0.084 H2 N2 #3 C2 #4 H3 36 55 1 5 0 -60.492 -0.044 0.000 -0.058 0.084 H2 N2 #3 C2 #4 H4 36 55 1 5 0 60.506 -0.044 0.000 -0.058 0.084 H3 C2 #4 C3 #5 H5 5 1 1 5 0 -0.007 0.598 0.284 -1.386 0.314 H3 C2 #4 C3 #5 H6 5 1 1 5 0 124.533 -0.570 0.284 -1.386 0.314 H4 C2 #4 C3 #5 H5 5 1 1 5 0 -124.538 -0.569 0.284 -1.386 0.314 H4 C2 #4 C3 #5 H6 5 1 1 5 0 0.001 0.598 0.284 -1.386 0.314 H9 C6 #8 C7 #9 H10 5 37 37 5 0 -0.190 0.000 0.000 7.000 0.000 H10 C7 #9 C8 #10 H11 5 37 37 5 0 0.013 0.000 0.000 7.000 0.000 H11 C8 #10 C9 #11 H12 5 37 37 5 0 -0.012 0.000 0.000 7.000 0.000 H12 C9 #11 C10 #12 H13 5 37 37 5 0 0.184 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.7439 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 45.247 16.175 35.109 -18.934 28.649 0.423 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #6 C2 #4 3.714 -0.057 0.142 -0.199 8.048 3.938 0.068 C4 #6 C3 #5 3.727 -0.058 0.136 -0.194 8.021 3.938 0.068 C5 #7 N1 #1 2.872 1.594 2.645 -1.052 9.712 3.975 0.064 C5 #7 N2 #3 3.757 -0.055 0.131 -0.186 7.454 3.975 0.064 C5 #7 C3 #5 4.329 -0.059 0.030 -0.089 -5.326 4.075 0.067 C6 #8 N1 #1 3.480 0.027 0.333 -0.306 11.203 3.975 0.064 C6 #8 C1 #2 3.352 0.209 0.664 -0.455 -6.630 4.055 0.066 C6 #8 N2 #3 4.567 -0.041 0.010 -0.052 8.566 3.975 0.064 C7 #9 N1 #1 4.447 -0.047 0.015 -0.061 8.793 3.975 0.064 C7 #9 C1 #2 4.575 -0.046 0.014 -0.060 -6.503 4.055 0.066 C7 #9 C4 #6 3.809 -0.051 0.155 -0.207 -2.405 4.075 0.067 C8 #10 C4 #6 4.309 -0.060 0.032 -0.092 -2.839 4.075 0.067 C8 #10 C5 #7 2.801 3.873 5.698 -1.825 1.880 4.193 0.068 C9 #11 N1 #1 4.447 -0.047 0.015 -0.061 8.793 3.975 0.064 C9 #11 C1 #2 4.575 -0.046 0.014 -0.060 -6.503 4.055 0.066 C9 #11 C4 #6 3.809 -0.051 0.155 -0.207 -2.405 4.075 0.067 C9 #11 C6 #8 2.790 4.025 5.896 -1.872 1.973 4.193 0.068 C10 #12 N1 #1 3.480 0.027 0.333 -0.306 11.203 3.975 0.064 C10 #12 C1 #2 3.352 0.209 0.664 -0.455 -6.630 4.055 0.066 C10 #12 N2 #3 4.567 -0.041 0.010 -0.052 8.566 3.975 0.064 C10 #12 C7 #9 2.790 4.025 5.897 -1.872 1.973 4.193 0.068 H1 #13 N2 #3 3.153 -0.036 0.035 -0.071 -27.779 3.146 0.036 H1 #13 C2 #4 3.357 -0.032 0.024 -0.056 16.104 3.276 0.033 H1 #13 C4 #6 2.704 0.108 0.337 -0.230 10.111 3.276 0.033 H1 #13 C5 #7 2.516 0.587 1.029 -0.442 -8.357 3.403 0.031 H1 #13 C6 #8 2.958 0.021 0.177 -0.156 -7.452 3.403 0.031 H1 #13 C7 #9 3.686 -0.026 0.011 -0.037 -6.000 3.403 0.031 H1 #13 C9 #11 3.686 -0.026 0.011 -0.037 -6.000 3.403 0.031 H1 #13 C10 #12 2.958 0.021 0.177 -0.156 -7.452 3.403 0.031 H2 #14 N1 #1 3.154 -0.036 0.035 -0.071 -27.773 3.146 0.036 H2 #14 C3 #5 3.359 -0.032 0.024 -0.056 16.094 3.276 0.033 H2 #14 C4 #6 2.669 0.141 0.391 -0.250 10.242 3.276 0.033 H3 #15 N1 #1 3.102 -0.014 0.107 -0.121 0.000 3.409 0.033 H3 #15 C1 #2 3.016 0.051 0.221 -0.170 0.000 3.563 0.029 H3 #15 H2 #14 2.641 -0.018 0.043 -0.061 0.000 2.792 0.021 H4 #16 N1 #1 3.102 -0.014 0.107 -0.121 0.000 3.409 0.033 H4 #16 C1 #2 3.016 0.051 0.221 -0.170 0.000 3.563 0.029 H4 #16 H2 #14 2.641 -0.018 0.043 -0.061 0.000 2.792 0.021 H5 #17 C1 #2 3.018 0.050 0.219 -0.169 0.000 3.563 0.029 H5 #17 N2 #3 3.108 -0.015 0.104 -0.120 0.000 3.409 0.033 H5 #17 H1 #13 2.645 -0.018 0.042 -0.060 0.000 2.792 0.021 H5 #17 H3 #15 2.360 0.144 0.335 -0.192 0.000 2.970 0.022 H5 #17 H4 #16 2.964 -0.022 0.022 -0.044 0.000 2.970 0.022 H6 #18 C1 #2 3.018 0.050 0.219 -0.169 0.000 3.563 0.029 H6 #18 N2 #3 3.108 -0.015 0.104 -0.120 0.000 3.409 0.033 H6 #18 H1 #13 2.645 -0.018 0.042 -0.060 0.000 2.792 0.021 H6 #18 H3 #15 2.964 -0.022 0.022 -0.044 0.000 2.970 0.022 H6 #18 H4 #16 2.360 0.144 0.335 -0.192 0.000 2.970 0.022 H7 #19 N1 #1 3.189 -0.025 0.076 -0.101 0.000 3.409 0.033 H7 #19 N2 #3 2.747 0.172 0.439 -0.267 0.000 3.409 0.033 H7 #19 C6 #8 3.367 0.001 0.108 -0.107 0.000 3.793 0.025 H7 #19 C9 #11 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025 H7 #19 C10 #12 2.665 0.834 1.314 -0.480 0.000 3.793 0.025 H7 #19 H2 #14 2.703 -0.020 0.032 -0.052 0.000 2.792 0.021 H8 #20 N1 #1 3.189 -0.025 0.076 -0.101 0.000 3.409 0.033 H8 #20 N2 #3 2.747 0.172 0.439 -0.267 0.000 3.409 0.033 H8 #20 C6 #8 2.665 0.834 1.314 -0.480 0.000 3.793 0.025 H8 #20 C7 #9 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025 H8 #20 C10 #12 3.367 0.001 0.108 -0.107 0.000 3.793 0.025 H8 #20 H2 #14 2.703 -0.020 0.032 -0.052 0.000 2.792 0.021 H9 #21 N1 #1 3.676 -0.028 0.012 -0.040 -10.612 3.409 0.033 H9 #21 C1 #2 3.445 -0.028 0.044 -0.072 8.605 3.563 0.029 H9 #21 C4 #6 2.753 0.335 0.654 -0.319 3.312 3.599 0.028 H9 #21 C8 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H9 #21 C9 #11 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H9 #21 C10 #12 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H9 #21 H8 #20 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H10 #22 C5 #7 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025 H10 #22 C9 #11 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H10 #22 C10 #12 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H10 #22 H9 #21 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H11 #23 C5 #7 3.889 -0.024 0.018 -0.042 -1.814 3.793 0.025 H11 #23 C6 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H11 #23 C10 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H11 #23 H10 #22 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H12 #24 C5 #7 3.413 -0.006 0.092 -0.098 -1.548 3.793 0.025 H12 #24 C6 #8 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H12 #24 C7 #9 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H12 #24 H11 #23 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H13 #25 N1 #1 3.676 -0.028 0.012 -0.040 -10.612 3.409 0.033 H13 #25 C1 #2 3.445 -0.028 0.044 -0.072 8.605 3.563 0.029 H13 #25 C4 #6 2.753 0.335 0.654 -0.319 3.312 3.599 0.028 H13 #25 C6 #8 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H13 #25 C7 #9 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H13 #25 C8 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H13 #25 H7 #19 2.493 0.048 0.182 -0.135 0.000 2.970 0.022 H13 #25 H12 #24 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-ETHANOLAMMONIUM N-(2-PYRIDYL)-2-METHYL-2H-1,2-BENZOTHIAZO 981051420 New Structure Name/Conformational Index: SECDAF RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NSO2 C1 #5 CR C2 #6 C=C C3 #7 C=C C4 #8 CB O3 #9 OM2 C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 C=ON O4 #16 O=CN N2 #17 NC=O C11 #18 CB N3 #19 NPYD C12 #20 CB C13 #21 CB C14 #22 CB C15 #23 CB H1 #24 HC H2 #25 HC H3 #26 HC H4 #27 HC H5 #28 HC H6 #29 HC H7 #30 HC H8 #31 HNCO H9 #32 HC H10 #33 HC H11 #34 HC H12 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 43 C1 #5 1 C2 #6 2 C3 #7 2 C4 #8 37 O3 #9 35 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 3 O4 #16 7 N2 #17 10 C11 #18 37 N3 #19 38 C12 #20 37 C13 #21 37 C14 #22 37 C15 #23 37 H1 #24 5 H2 #25 5 H3 #26 5 H4 #27 5 H5 #28 5 H6 #29 5 H7 #30 5 H8 #31 28 H9 #32 5 H10 #33 5 H11 #34 5 H12 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 O3 #9 -1.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 O4 #16 0.000 N2 #17 0.000 C11 #18 0.000 N3 #19 0.000 C12 #20 0.000 C13 #21 0.000 C14 #22 0.000 C15 #23 0.000 H1 #24 0.000 H2 #25 0.000 H3 #26 0.000 H4 #27 0.000 H5 #28 0.000 H6 #29 0.000 H7 #30 0.000 H8 #31 0.000 H9 #32 0.000 H10 #33 0.000 H11 #34 0.000 H12 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.447 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.685 C1 #5 0.356 C2 #6 0.205 C3 #7 -0.178 C4 #8 0.028 O3 #9 -0.850 C5 #10 -0.150 C6 #11 -0.150 C7 #12 -0.150 C8 #13 -0.150 C9 #14 -0.009 C10 #15 0.616 O4 #16 -0.570 N2 #17 -0.547 C11 #18 0.427 N3 #19 -0.620 C12 #20 0.160 C13 #21 -0.150 C14 #22 -0.150 C15 #23 -0.150 H1 #24 0.000 H2 #25 0.000 H3 #26 0.000 H4 #27 0.150 H5 #28 0.150 H6 #29 0.150 H7 #30 0.150 H8 #31 0.370 H9 #32 0.150 H10 #33 0.150 H11 #34 0.150 H12 #35 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -6.53834 Bond Stretching 7.15480 Angle Bending 18.09062 Out-of-Plane Bending 0.07779 Stretch-Bend -0.42842 Bond Torsion Rotatable Bonds -0.31014 Ring Bonds 9.07517 Total Torsion 8.76502 Nonbonded vdW Repulsion 108.19285 vdW Attraction -51.89676 Net vdW 56.29608 Electrostatic -96.49422 RMS gradient = 3.66E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.455 1.450 0.005 0.016 10.748 S1 #1 O2 #3 18 32 0 1.449 1.450 -0.001 0.002 10.748 S1 #1 N1 #4 18 43 0 1.682 1.710 -0.028 0.192 3.301 S1 #1 C9 #14 18 37 0 1.747 1.770 -0.023 0.129 3.281 N1 #4 C1 #5 43 1 0 1.473 1.472 0.001 0.001 3.971 N1 #4 C2 #6 43 2 0 1.446 1.420 0.026 0.229 4.928 C1 #5 H1 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #5 H2 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #5 H3 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #6 C3 #7 2 2 0 1.372 1.333 0.039 0.947 9.505 C2 #6 C10 #15 2 3 1 1.534 1.468 0.066 1.242 4.565 C3 #7 C4 #8 2 37 1 1.524 1.449 0.075 1.746 5.007 C3 #7 O3 #9 2 35 0 1.272 1.250 0.022 0.331 10.343 C4 #8 C5 #10 37 37 0 1.409 1.374 0.035 0.469 5.573 C4 #8 C9 #14 37 37 0 1.394 1.374 0.020 0.158 5.573 C5 #10 C6 #11 37 37 0 1.401 1.374 0.027 0.279 5.573 C5 #10 H4 #27 37 5 0 1.089 1.084 0.005 0.011 5.306 C6 #11 C7 #12 37 37 0 1.392 1.374 0.018 0.125 5.573 C6 #11 H5 #28 37 5 0 1.086 1.084 0.002 0.002 5.306 C7 #12 C8 #13 37 37 0 1.391 1.374 0.017 0.111 5.573 C7 #12 H6 #29 37 5 0 1.086 1.084 0.002 0.001 5.306 C8 #13 C9 #14 37 37 0 1.402 1.374 0.028 0.304 5.573 C8 #13 H7 #30 37 5 0 1.087 1.084 0.003 0.002 5.306 C10 #15 O4 #16 3 7 0 1.234 1.222 0.012 0.128 12.950 C10 #15 N2 #17 3 10 0 1.371 1.369 0.002 0.001 5.829 N2 #17 C11 #18 10 37 0 1.392 1.395 -0.003 0.005 5.482 N2 #17 H8 #31 10 28 0 1.029 1.015 0.014 0.088 6.663 C11 #18 N3 #19 37 38 0 1.353 1.333 0.020 0.154 5.737 C11 #18 C15 #23 37 37 0 1.390 1.374 0.016 0.103 5.573 N3 #19 C12 #20 38 37 0 1.349 1.333 0.016 0.106 5.737 C12 #20 C13 #21 37 37 0 1.382 1.374 0.008 0.024 5.573 C12 #20 H9 #32 37 5 0 1.085 1.084 0.001 0.001 5.306 C13 #21 C14 #22 37 37 0 1.387 1.374 0.013 0.063 5.573 C13 #21 H10 #33 37 5 0 1.083 1.084 -0.001 0.001 5.306 C14 #22 C15 #23 37 37 0 1.396 1.374 0.022 0.179 5.573 C14 #22 H11 #34 37 5 0 1.085 1.084 0.001 0.001 5.306 C15 #23 H12 #35 37 5 0 1.083 1.084 -0.001 0.001 5.306 TOTAL BOND STRAIN ENERGY = 7.1548 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 119.996 120.924 -0.928 0.030 1.569 O1 S1 #1 N1 32 18 43 0 107.933 108.548 -0.615 0.013 1.569 O1 S1 #1 C9 32 18 37 0 107.168 105.280 1.888 0.115 1.497 O2 S1 #1 N1 32 18 43 0 111.225 108.548 2.677 0.242 1.569 O2 S1 #1 C9 32 18 37 0 108.343 105.280 3.063 0.301 1.497 N1 S1 #1 C9 43 18 37 0 100.308 99.200 1.108 0.038 1.416 S1 N1 #4 C1 18 43 1 0 116.807 115.011 1.796 0.078 1.116 S1 N1 #4 C2 18 43 2 0 112.728 110.268 2.460 0.160 1.227 C1 N1 #4 C2 1 43 2 0 114.662 114.321 0.341 0.003 1.052 N1 C1 #5 H1 43 1 5 0 110.131 109.083 1.048 0.017 0.692 N1 C1 #5 H2 43 1 5 0 111.881 109.083 2.798 0.116 0.692 N1 C1 #5 H3 43 1 5 0 110.648 109.083 1.565 0.037 0.692 H1 C1 #5 H2 5 1 5 0 109.272 108.836 0.436 0.002 0.516 H1 C1 #5 H3 5 1 5 0 106.685 108.836 -2.151 0.053 0.516 H2 C1 #5 H3 5 1 5 0 108.062 108.836 -0.774 0.007 0.516 N1 C2 #6 C3 43 2 2 0 120.463 111.808 8.655 1.765 1.144 N1 C2 #6 C10 43 2 3 1 113.841 114.257 -0.416 0.004 1.046 C3 C2 #6 C10 2 2 3 1 125.549 111.297 14.252 2.185 0.545 C2 C3 #7 C4 2 2 37 1 117.617 117.508 0.109 0.000 0.598 C2 C3 #7 O3 2 2 35 0 125.495 137.103 -11.608 2.909 0.911 C4 C3 #7 O3 37 2 35 1 116.887 128.032 -11.145 2.908 0.991 C3 C4 #8 C5 2 37 37 1 120.966 119.695 1.271 0.025 0.712 C3 C4 #8 C9 2 37 37 1 122.960 119.695 3.265 0.163 0.712 C5 C4 #8 C9 37 37 37 0 116.025 119.977 -3.952 0.235 0.669 C4 C5 #10 C6 37 37 37 0 121.920 119.977 1.943 0.055 0.669 C4 C5 #10 H4 37 37 5 0 119.108 120.571 -1.463 0.027 0.563 C6 C5 #10 H4 37 37 5 0 118.970 120.571 -1.601 0.032 0.563 C5 C6 #11 C7 37 37 37 0 120.175 119.977 0.198 0.001 0.669 C5 C6 #11 H5 37 37 5 0 119.356 120.571 -1.215 0.018 0.563 C7 C6 #11 H5 37 37 5 0 120.468 120.571 -0.103 0.000 0.563 C6 C7 #12 C8 37 37 37 0 119.417 119.977 -0.560 0.005 0.669 C6 C7 #12 H6 37 37 5 0 120.241 120.571 -0.330 0.001 0.563 C8 C7 #12 H6 37 37 5 0 120.342 120.571 -0.229 0.001 0.563 C7 C8 #13 C9 37 37 37 0 119.384 119.977 -0.593 0.005 0.669 C7 C8 #13 H7 37 37 5 0 120.287 120.571 -0.284 0.001 0.563 C9 C8 #13 H7 37 37 5 0 120.329 120.571 -0.242 0.001 0.563 S1 C9 #14 C4 18 37 37 0 116.683 113.991 2.692 0.160 1.029 S1 C9 #14 C8 18 37 37 0 120.021 113.991 6.030 0.786 1.029 C4 C9 #14 C8 37 37 37 0 123.069 119.977 3.092 0.137 0.669 C2 C10 #15 O4 2 3 7 1 119.934 122.623 -2.689 0.151 0.936 C2 C10 #15 N2 2 3 10 1 115.020 111.721 3.299 0.243 1.042 O4 C10 #15 N2 7 3 10 0 125.045 127.152 -2.107 0.090 0.907 C10 N2 #17 C11 3 10 37 0 129.510 118.596 10.914 2.468 1.023 C10 N2 #17 H8 3 10 28 0 114.377 120.277 -5.900 0.457 0.575 C11 N2 #17 H8 37 10 28 0 116.076 118.227 -2.151 0.065 0.628 N2 C11 #18 N3 10 37 38 0 115.133 120.135 -5.002 0.618 1.088 N2 C11 #18 C15 10 37 37 0 123.421 117.918 5.503 0.654 1.025 N3 C11 #18 C15 38 37 37 0 121.444 126.139 -4.695 0.297 0.596 C11 N3 #19 C12 37 38 37 0 118.145 115.406 2.739 0.175 1.085 N3 C12 #20 C13 38 37 37 0 123.909 126.139 -2.230 0.066 0.596 N3 C12 #20 H9 38 37 5 0 114.829 115.588 -0.759 0.009 0.693 C13 C12 #20 H9 37 37 5 0 121.262 120.571 0.691 0.006 0.563 C12 C13 #21 C14 37 37 37 0 117.707 119.977 -2.270 0.077 0.669 C12 C13 #21 H10 37 37 5 0 120.912 120.571 0.341 0.001 0.563 C14 C13 #21 H10 37 37 5 0 121.381 120.571 0.810 0.008 0.563 C13 C14 #22 C15 37 37 37 0 119.409 119.977 -0.568 0.005 0.669 C13 C14 #22 H11 37 37 5 0 120.730 120.571 0.159 0.000 0.563 C15 C14 #22 H11 37 37 5 0 119.862 120.571 -0.709 0.006 0.563 C11 C15 #23 C14 37 37 37 0 119.386 119.977 -0.591 0.005 0.669 C11 C15 #23 H12 37 37 5 0 121.753 120.571 1.182 0.017 0.563 C14 C15 #23 H12 37 37 5 0 118.860 120.571 -1.711 0.037 0.563 TOTAL ANGLE STRAIN ENERGY = 18.0906 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 119.996 -0.928 0.005 -0.004 0.404 O2 S1 #1 O1 32 18 32 0 119.996 -0.928 -0.001 0.001 0.404 O1 S1 #1 N1 32 18 43 0 107.933 -0.615 0.005 -0.003 0.384 N1 S1 #1 O1 43 18 32 0 107.933 -0.615 -0.028 0.012 0.281 O1 S1 #1 C9 32 18 37 0 107.168 1.888 0.005 0.007 0.300 C9 S1 #1 O1 37 18 32 0 107.168 1.888 -0.023 -0.032 0.300 O2 S1 #1 N1 32 18 43 0 111.225 2.677 -0.001 -0.004 0.384 N1 S1 #1 O2 43 18 32 0 111.225 2.677 -0.028 -0.052 0.281 O2 S1 #1 C9 32 18 37 0 108.343 3.063 -0.001 -0.003 0.300 C9 S1 #1 O2 37 18 32 0 108.343 3.063 -0.023 -0.053 0.300 N1 S1 #1 C9 43 18 37 0 100.308 1.108 -0.028 -0.023 0.300 C9 S1 #1 N1 37 18 43 0 100.308 1.108 -0.023 -0.019 0.300 S1 N1 #4 C1 18 43 1 0 116.807 1.796 -0.028 -0.062 0.500 C1 N1 #4 S1 1 43 18 0 116.807 1.796 0.001 0.002 0.300 S1 N1 #4 C2 18 43 2 0 112.728 2.460 -0.028 -0.085 0.500 C2 N1 #4 S1 2 43 18 0 112.728 2.460 0.026 0.048 0.300 C1 N1 #4 C2 1 43 2 0 114.662 0.341 0.001 0.000 0.300 C2 N1 #4 C1 2 43 1 0 114.662 0.341 0.026 0.007 0.300 N1 C1 #5 H1 43 1 5 0 110.131 1.048 0.001 0.001 0.300 H1 C1 #5 N1 5 1 43 0 110.131 1.048 0.001 0.000 0.100 N1 C1 #5 H2 43 1 5 0 111.881 2.798 0.001 0.003 0.300 H2 C1 #5 N1 5 1 43 0 111.881 2.798 0.001 0.001 0.100 N1 C1 #5 H3 43 1 5 0 110.648 1.565 0.001 0.002 0.300 H3 C1 #5 N1 5 1 43 0 110.648 1.565 0.002 0.001 0.100 H1 C1 #5 H2 5 1 5 0 109.272 0.436 0.001 0.000 0.115 H2 C1 #5 H1 5 1 5 0 109.272 0.436 0.001 0.000 0.115 H1 C1 #5 H3 5 1 5 0 106.685 -2.151 0.001 -0.001 0.115 H3 C1 #5 H1 5 1 5 0 106.685 -2.151 0.002 -0.001 0.115 H2 C1 #5 H3 5 1 5 0 108.062 -0.774 0.001 0.000 0.115 H3 C1 #5 H2 5 1 5 0 108.062 -0.774 0.002 -0.001 0.115 N1 C2 #6 C3 43 2 2 0 120.463 8.655 0.026 0.170 0.300 C3 C2 #6 N1 2 2 43 0 120.463 8.655 0.039 0.252 0.300 N1 C2 #6 C10 43 2 3 1 113.841 -0.416 0.026 -0.008 0.300 C10 C2 #6 N1 3 2 43 1 113.841 -0.416 0.066 -0.021 0.300 C3 C2 #6 C10 2 2 3 2 125.549 14.252 0.039 0.215 0.155 C10 C2 #6 C3 3 2 2 2 125.549 14.252 0.066 0.263 0.112 C2 C3 #7 C4 2 2 37 2 117.617 0.109 0.039 0.002 0.143 C4 C3 #7 C2 37 2 2 2 117.617 0.109 0.075 0.004 0.172 C2 C3 #7 O3 2 2 35 0 125.495 -11.608 0.039 -0.338 0.300 O3 C3 #7 C2 35 2 2 0 125.495 -11.608 0.022 -0.188 0.300 C4 C3 #7 O3 37 2 35 2 116.887 -11.145 0.075 -0.629 0.300 O3 C3 #7 C4 35 2 37 2 116.887 -11.145 0.022 -0.181 0.300 C3 C4 #8 C5 2 37 37 1 120.966 1.271 0.075 0.077 0.321 C5 C4 #8 C3 37 37 2 1 120.966 1.271 0.035 0.027 0.235 C3 C4 #8 C9 2 37 37 1 122.960 3.265 0.075 0.197 0.321 C9 C4 #8 C3 37 37 2 1 122.960 3.265 0.020 0.039 0.235 C5 C4 #8 C9 37 37 37 0 116.025 -3.952 0.035 0.145 -0.411 C9 C4 #8 C5 37 37 37 0 116.025 -3.952 0.020 0.083 -0.411 C4 C5 #10 C6 37 37 37 0 121.920 1.943 0.035 -0.071 -0.411 C6 C5 #10 C4 37 37 37 0 121.920 1.943 0.027 -0.054 -0.411 C4 C5 #10 H4 37 37 5 0 119.108 -1.463 0.035 -0.033 0.250 H4 C5 #10 C4 5 37 37 0 119.108 -1.463 0.005 -0.006 0.279 C6 C5 #10 H4 37 37 5 0 118.970 -1.601 0.027 -0.027 0.250 H4 C5 #10 C6 5 37 37 0 118.970 -1.601 0.005 -0.006 0.279 C5 C6 #11 C7 37 37 37 0 120.175 0.198 0.027 -0.006 -0.411 C7 C6 #11 C5 37 37 37 0 120.175 0.198 0.018 -0.004 -0.411 C5 C6 #11 H5 37 37 5 0 119.356 -1.215 0.027 -0.021 0.250 H5 C6 #11 C5 5 37 37 0 119.356 -1.215 0.002 -0.002 0.279 C7 C6 #11 H5 37 37 5 0 120.468 -0.103 0.018 -0.001 0.250 H5 C6 #11 C7 5 37 37 0 120.468 -0.103 0.002 0.000 0.279 C6 C7 #12 C8 37 37 37 0 119.417 -0.560 0.018 0.010 -0.411 C8 C7 #12 C6 37 37 37 0 119.417 -0.560 0.017 0.010 -0.411 C6 C7 #12 H6 37 37 5 0 120.241 -0.330 0.018 -0.004 0.250 H6 C7 #12 C6 5 37 37 0 120.241 -0.330 0.002 0.000 0.279 C8 C7 #12 H6 37 37 5 0 120.342 -0.229 0.017 -0.002 0.250 H6 C7 #12 C8 5 37 37 0 120.342 -0.229 0.002 0.000 0.279 C7 C8 #13 C9 37 37 37 0 119.384 -0.593 0.017 0.010 -0.411 C9 C8 #13 C7 37 37 37 0 119.384 -0.593 0.028 0.017 -0.411 C7 C8 #13 H7 37 37 5 0 120.287 -0.284 0.017 -0.003 0.250 H7 C8 #13 C7 5 37 37 0 120.287 -0.284 0.003 -0.001 0.279 C9 C8 #13 H7 37 37 5 0 120.329 -0.242 0.028 -0.004 0.250 H7 C8 #13 C9 5 37 37 0 120.329 -0.242 0.003 0.000 0.279 S1 C9 #14 C4 18 37 37 0 116.683 2.692 -0.023 -0.077 0.500 C4 C9 #14 S1 37 37 18 0 116.683 2.692 0.020 0.041 0.300 S1 C9 #14 C8 18 37 37 0 120.021 6.030 -0.023 -0.173 0.500 C8 C9 #14 S1 37 37 18 0 120.021 6.030 0.028 0.129 0.300 C4 C9 #14 C8 37 37 37 0 123.069 3.092 0.020 -0.065 -0.411 C8 C9 #14 C4 37 37 37 0 123.069 3.092 0.028 -0.090 -0.411 C2 C10 #15 O4 2 3 7 1 119.934 -2.689 0.066 -0.095 0.214 O4 C10 #15 C2 7 3 2 1 119.934 -2.689 0.012 -0.064 0.794 C2 C10 #15 N2 2 3 10 1 115.020 3.299 0.066 0.162 0.298 N2 C10 #15 C2 10 3 2 1 115.020 3.299 0.002 0.009 0.600 O4 C10 #15 N2 7 3 10 0 125.045 -2.107 0.012 -0.048 0.771 N2 C10 #15 O4 10 3 7 0 125.045 -2.107 0.002 -0.003 0.353 C10 N2 #17 C11 3 10 37 0 129.510 10.914 0.002 0.015 0.300 C11 N2 #17 C10 37 10 3 0 129.510 10.914 -0.003 -0.029 0.300 C10 N2 #17 H8 3 10 28 0 114.377 -5.900 0.002 -0.004 0.137 H8 N2 #17 C10 28 10 3 0 114.377 -5.900 0.014 -0.013 0.066 C11 N2 #17 H8 37 10 28 0 116.076 -2.151 -0.003 0.006 0.300 H8 N2 #17 C11 28 10 37 0 116.076 -2.151 0.014 -0.007 0.100 N2 C11 #18 N3 10 37 38 0 115.133 -5.002 -0.003 0.013 0.300 N3 C11 #18 N2 38 37 10 0 115.133 -5.002 0.020 -0.074 0.300 N2 C11 #18 C15 10 37 37 0 123.421 5.503 -0.003 -0.014 0.300 C15 C11 #18 N2 37 37 10 0 123.421 5.503 0.016 0.068 0.300 N3 C11 #18 C15 38 37 37 0 121.444 -4.695 0.020 0.108 -0.466 C15 C11 #18 N3 37 37 38 0 121.444 -4.695 0.016 0.081 -0.424 C11 N3 #19 C12 37 38 37 0 118.145 2.739 0.020 -0.046 -0.342 C12 N3 #19 C11 37 38 37 0 118.145 2.739 0.016 -0.038 -0.342 N3 C12 #20 C13 38 37 37 0 123.909 -2.230 0.016 0.043 -0.466 C13 C12 #20 N3 37 37 38 0 123.909 -2.230 0.008 0.019 -0.424 N3 C12 #20 H9 38 37 5 0 114.829 -0.759 0.016 -0.012 0.389 H9 C12 #20 N3 5 37 38 0 114.829 -0.759 0.001 -0.001 0.267 C13 C12 #20 H9 37 37 5 0 121.262 0.691 0.008 0.003 0.250 H9 C12 #20 C13 5 37 37 0 121.262 0.691 0.001 0.001 0.279 C12 C13 #21 C14 37 37 37 0 117.707 -2.270 0.008 0.018 -0.411 C14 C13 #21 C12 37 37 37 0 117.707 -2.270 0.013 0.030 -0.411 C12 C13 #21 H10 37 37 5 0 120.912 0.341 0.008 0.002 0.250 H10 C13 #21 C12 5 37 37 0 120.912 0.341 -0.001 0.000 0.279 C14 C13 #21 H10 37 37 5 0 121.381 0.810 0.013 0.006 0.250 H10 C13 #21 C14 5 37 37 0 121.381 0.810 -0.001 -0.001 0.279 C13 C14 #22 C15 37 37 37 0 119.409 -0.568 0.013 0.007 -0.411 C15 C14 #22 C13 37 37 37 0 119.409 -0.568 0.022 0.013 -0.411 C13 C14 #22 H11 37 37 5 0 120.730 0.159 0.013 0.001 0.250 H11 C14 #22 C13 5 37 37 0 120.730 0.159 0.001 0.000 0.279 C15 C14 #22 H11 37 37 5 0 119.862 -0.709 0.022 -0.010 0.250 H11 C14 #22 C15 5 37 37 0 119.862 -0.709 0.001 -0.001 0.279 C11 C15 #23 C14 37 37 37 0 119.386 -0.591 0.016 0.010 -0.411 C14 C15 #23 C11 37 37 37 0 119.386 -0.591 0.022 0.013 -0.411 C11 C15 #23 H12 37 37 5 0 121.753 1.182 0.016 0.012 0.250 H12 C15 #23 C11 5 37 37 0 121.753 1.182 -0.001 -0.001 0.279 C14 C15 #23 H12 37 37 5 0 118.860 -1.711 0.022 -0.023 0.250 H12 C15 #23 C14 5 37 37 0 118.860 -1.711 -0.001 0.002 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4284 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 C1 C2 #6 18 43 1 2 39.903 0.000 0.000 S1 N1 C2 C1 #5 18 43 2 1 -38.371 0.000 0.000 C1 N1 C2 S1 #1 1 43 2 18 39.051 0.000 0.000 N1 C2 C3 C10 #15 43 2 2 3 -3.813 0.006 0.020 N1 C2 C10 C3 #7 43 2 3 2 3.593 0.006 0.020 C3 C2 C10 N1 #4 2 2 3 43 -4.040 0.007 0.020 C2 C3 C4 O3 #9 2 2 37 35 -0.157 0.000 0.020 C2 C3 O3 C4 #8 2 2 35 37 0.171 0.000 0.020 C4 C3 O3 C2 #6 37 2 35 2 -0.156 0.000 0.020 C3 C4 C5 C9 #14 2 37 37 37 -2.208 0.003 0.031 C3 C4 C9 C5 #10 2 37 37 37 2.257 0.003 0.031 C5 C4 C9 C3 #7 37 37 37 2 -2.107 0.003 0.031 C4 C5 C6 H4 #27 37 37 37 5 0.501 0.000 0.015 C4 C5 H4 C6 #11 37 37 5 37 -0.487 0.000 0.015 C6 C5 H4 C4 #8 37 37 5 37 0.486 0.000 0.015 C5 C6 C7 H5 #28 37 37 37 5 0.357 0.000 0.015 C5 C6 H5 C7 #12 37 37 5 37 -0.354 0.000 0.015 C7 C6 H5 C5 #10 37 37 5 37 0.358 0.000 0.015 C6 C7 C8 H6 #29 37 37 37 5 -0.087 0.000 0.015 C6 C7 H6 C8 #13 37 37 5 37 0.088 0.000 0.015 C8 C7 H6 C6 #11 37 37 5 37 -0.088 0.000 0.015 C7 C8 C9 H7 #30 37 37 37 5 -0.211 0.000 0.015 C7 C8 H7 C9 #14 37 37 5 37 0.213 0.000 0.015 C9 C8 H7 C7 #12 37 37 5 37 -0.213 0.000 0.015 S1 C9 C4 C8 #13 18 37 37 37 4.588 0.016 0.035 S1 C9 C8 C4 #8 18 37 37 37 -4.735 0.017 0.035 C4 C9 C8 S1 #1 37 37 37 18 4.893 0.018 0.035 C2 C10 O4 N2 #17 2 3 7 10 0.355 0.000 0.116 C2 C10 N2 O4 #16 2 3 10 7 -0.340 0.000 0.116 O4 C10 N2 C2 #6 7 3 10 2 0.376 0.000 0.116 C10 N2 C11 H8 #31 3 10 37 28 2.103 -0.002 -0.020 C10 N2 H8 C11 #18 3 10 28 37 -1.781 -0.001 -0.020 C11 N2 H8 C10 #15 37 10 28 3 1.807 -0.001 -0.020 N2 C11 N3 C15 #23 10 37 38 37 0.336 0.000 0.035 N2 C11 C15 N3 #19 10 37 37 38 -0.364 0.000 0.035 N3 C11 C15 N2 #17 38 37 37 10 0.356 0.000 0.035 N3 C12 C13 H9 #32 38 37 37 5 0.000 0.000 0.046 N3 C12 H9 C13 #21 38 37 5 37 0.000 0.000 0.046 C13 C12 H9 N3 #19 37 37 5 38 0.000 0.000 0.046 C12 C13 C14 H10 #33 37 37 37 5 -0.108 0.000 0.015 C12 C13 H10 C14 #22 37 37 5 37 0.112 0.000 0.015 C14 C13 H10 C12 #20 37 37 5 37 -0.113 0.000 0.015 C13 C14 C15 H11 #34 37 37 37 5 -0.142 0.000 0.015 C13 C14 H11 C15 #23 37 37 5 37 0.144 0.000 0.015 C15 C14 H11 C13 #21 37 37 5 37 -0.142 0.000 0.015 C11 C15 C14 H12 #35 37 37 37 5 0.316 0.000 0.015 C11 C15 H12 C14 #22 37 37 5 37 -0.324 0.000 0.015 C14 C15 H12 C11 #18 37 37 5 37 0.314 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0778 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #4 C1 #5 H1 18 43 1 5 0 61.353 -0.443 0.357 -0.918 0.000 S1 N1 #4 C1 #5 H2 18 43 1 5 0 -60.385 -0.427 0.357 -0.918 0.000 S1 N1 #4 C1 #5 H3 18 43 1 5 0 179.057 0.000 0.357 -0.918 0.000 S1 N1 #4 C2 #6 C3 18 43 2 2 0 48.259 2.004 0.000 3.600 0.000 S1 N1 #4 C2 #6 C10 18 43 2 3 2 -135.910 1.743 0.000 3.600 0.000 S1 C9 #14 C4 #8 C3 18 37 37 2 0 6.774 0.097 0.000 7.000 0.000 S1 C9 #14 C4 #8 C5 18 37 37 37 0 -175.737 0.039 0.000 7.000 0.000 S1 C9 #14 C8 #13 C7 18 37 37 37 0 175.581 0.042 0.000 7.000 0.000 S1 C9 #14 C8 #13 H7 18 37 37 5 0 -4.175 0.037 0.000 7.000 0.000 O1 S1 #1 N1 #4 C1 32 18 43 1 0 -33.809 2.483 1.588 1.499 1.410 O1 S1 #1 N1 #4 C2 32 18 43 2 0 -169.742 0.025 0.000 0.000 0.350 O1 S1 #1 C9 #14 C4 32 18 37 37 0 143.876 -0.753 -0.173 -0.965 -0.610 O1 S1 #1 C9 #14 C8 32 18 37 37 0 -30.823 -0.706 -0.173 -0.965 -0.610 O2 S1 #1 N1 #4 C1 32 18 43 1 0 -167.392 0.239 1.588 1.499 1.410 O2 S1 #1 N1 #4 C2 32 18 43 2 0 56.675 0.003 0.000 0.000 0.350 O2 S1 #1 C9 #14 C4 32 18 37 37 0 -85.303 -1.283 -0.173 -0.965 -0.610 O2 S1 #1 C9 #14 C8 32 18 37 37 0 99.998 -1.465 -0.173 -0.965 -0.610 N1 S1 #1 C9 #14 C4 43 18 37 37 0 31.310 -0.432 0.228 -1.741 -0.371 N1 S1 #1 C9 #14 C8 43 18 37 37 0 -143.389 -0.845 0.228 -1.741 -0.371 N1 C2 #6 C3 #7 C4 43 2 2 37 0 -3.535 0.046 0.000 12.000 0.000 N1 C2 #6 C3 #7 O3 43 2 2 35 0 176.272 0.051 0.000 12.000 0.000 N1 C2 #6 C10 #15 O4 43 2 3 7 1 -4.444 0.015 0.000 2.500 0.000 N1 C2 #6 C10 #15 N2 43 2 3 10 1 175.948 0.012 0.000 2.500 0.000 C1 N1 #4 S1 #1 C9 1 43 18 37 0 78.166 -1.132 -1.139 -0.703 1.088 C1 N1 #4 C2 #6 C3 1 43 2 2 0 -88.658 3.598 0.000 3.600 0.000 C1 N1 #4 C2 #6 C10 1 43 2 3 2 87.173 3.591 0.000 3.600 0.000 C2 N1 #4 S1 #1 C9 2 43 18 37 0 -57.767 0.001 0.000 0.000 0.350 C2 N1 #4 C1 #5 H1 2 43 1 5 0 -163.548 0.026 0.000 0.000 0.150 C2 N1 #4 C1 #5 H2 2 43 1 5 0 74.714 0.021 0.000 0.000 0.150 C2 N1 #4 C1 #5 H3 2 43 1 5 0 -45.843 0.020 0.000 0.000 0.150 C2 C3 #7 C4 #8 C5 2 2 37 37 1 156.486 0.390 0.000 1.542 0.434 C2 C3 #7 C4 #8 C9 2 2 37 37 1 -26.146 0.560 0.000 1.542 0.434 C2 C10 #15 N2 #17 C11 2 3 10 37 2 -178.453 0.004 0.000 6.000 0.000 C2 C10 #15 N2 #17 H8 2 3 10 28 2 3.857 -0.136 -0.287 7.142 0.120 C3 C2 #6 C10 #15 O4 2 2 3 7 1 171.138 0.049 0.362 1.978 0.000 C3 C2 #6 C10 #15 N2 2 2 3 10 1 -8.469 0.490 0.095 1.583 0.380 C3 C4 #8 C5 #10 C6 2 37 37 37 0 178.165 0.007 0.000 7.000 0.000 C3 C4 #8 C5 #10 H4 2 37 37 5 0 -1.262 0.003 0.000 7.000 0.000 C3 C4 #8 C9 #14 C8 2 37 37 37 0 -178.703 0.004 0.000 7.000 0.000 C4 C3 #7 C2 #6 C10 37 2 2 3 0 -178.847 0.005 0.000 12.000 0.000 C4 C5 #10 C6 #11 C7 37 37 37 37 0 -0.062 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H5 37 37 37 5 0 -179.652 0.000 0.000 7.000 0.000 C4 C9 #14 C8 #13 C7 37 37 37 37 0 1.234 0.003 0.000 7.000 0.000 C4 C9 #14 C8 #13 H7 37 37 37 5 0 -178.522 0.005 0.000 7.000 0.000 O3 C3 #7 C2 #6 C10 35 2 2 3 0 0.960 0.003 0.000 12.000 0.000 O3 C3 #7 C4 #8 C5 35 2 37 37 1 -23.338 0.314 0.000 2.000 0.000 O3 C3 #7 C4 #8 C9 35 2 37 37 1 154.030 0.384 0.000 2.000 0.000 C5 C4 #8 C9 #14 C8 37 37 37 37 0 -1.215 0.003 0.000 7.000 0.000 C5 C6 #11 C7 #12 C8 37 37 37 37 0 0.041 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 H6 37 37 37 5 0 179.940 0.000 0.000 7.000 0.000 C6 C5 #10 C4 #8 C9 37 37 37 37 0 0.622 0.001 0.000 7.000 0.000 C6 C7 #12 C8 #13 C9 37 37 37 37 0 -0.597 0.001 0.000 7.000 0.000 C6 C7 #12 C8 #13 H7 37 37 37 5 0 179.159 0.002 0.000 7.000 0.000 C7 C6 #11 C5 #10 H4 37 37 37 5 0 179.365 0.001 0.000 7.000 0.000 C8 C7 #12 C6 #11 H5 37 37 37 5 0 179.626 0.000 0.000 7.000 0.000 C9 C4 #8 C5 #10 H4 37 37 37 5 0 -178.804 0.003 0.000 7.000 0.000 C9 C8 #13 C7 #12 H6 37 37 37 5 0 179.504 0.001 0.000 7.000 0.000 C10 N2 #17 C11 #18 N3 3 10 37 38 0 -177.550 0.011 0.000 6.000 0.000 C10 N2 #17 C11 #18 C15 3 10 37 37 0 2.853 0.015 0.000 6.000 0.000 O4 C10 #15 N2 #17 C11 7 3 10 37 0 1.962 0.007 0.000 6.000 0.000 O4 C10 #15 N2 #17 H8 7 3 10 28 0 -175.728 0.024 1.435 4.975 -0.454 N2 C11 #18 N3 #19 C12 10 37 38 37 0 -179.777 0.000 0.000 7.000 0.000 N2 C11 #18 C15 #23 C14 10 37 37 37 0 179.761 0.000 0.000 7.000 0.000 N2 C11 #18 C15 #23 H12 10 37 37 5 0 0.133 0.000 0.000 7.000 0.000 C11 N3 #19 C12 #20 C13 37 38 37 37 0 0.043 0.000 0.000 7.000 0.000 C11 N3 #19 C12 #20 H9 37 38 37 5 0 179.997 0.000 0.000 7.000 0.000 C11 C15 #23 C14 #22 C13 37 37 37 37 0 -0.074 0.000 0.000 7.000 0.000 C11 C15 #23 C14 #22 H11 37 37 37 5 0 -179.910 0.000 0.000 7.000 0.000 N3 C11 #18 N2 #17 H8 38 37 10 28 0 0.109 0.000 0.000 6.000 0.000 N3 C11 #18 C15 #23 C14 38 37 37 37 0 0.188 0.000 0.000 7.000 0.000 N3 C11 #18 C15 #23 H12 38 37 37 5 0 -179.440 0.001 0.000 7.000 0.000 N3 C12 #20 C13 #21 C14 38 37 37 37 0 0.065 0.000 0.000 7.000 0.000 N3 C12 #20 C13 #21 H10 38 37 37 5 0 179.939 0.000 0.000 7.000 0.000 C12 N3 #19 C11 #18 C15 37 38 37 37 0 -0.171 0.000 0.000 7.000 0.000 C12 C13 #21 C14 #22 C15 37 37 37 37 0 -0.047 0.000 0.000 7.000 0.000 C12 C13 #21 C14 #22 H11 37 37 37 5 0 179.788 0.000 0.000 7.000 0.000 C13 C14 #22 C15 #23 H12 37 37 37 5 0 179.565 0.000 0.000 7.000 0.000 C14 C13 #21 C12 #20 H9 37 37 37 5 0 -179.886 0.000 0.000 7.000 0.000 C15 C11 #18 N2 #17 H8 37 37 10 28 0 -179.489 0.000 0.000 6.000 0.000 C15 C14 #22 C13 #21 H10 37 37 37 5 0 -179.920 0.000 0.000 7.000 0.000 H4 C5 #10 C6 #11 H5 5 37 37 5 0 -0.225 0.000 0.000 7.000 0.000 H5 C6 #11 C7 #12 H6 5 37 37 5 0 -0.475 0.000 0.000 7.000 0.000 H6 C7 #12 C8 #13 H7 5 37 37 5 0 -0.740 0.001 0.000 7.000 0.000 H9 C12 #20 C13 #21 H10 5 37 37 5 0 -0.012 0.000 0.000 7.000 0.000 H10 C13 #21 C14 #22 H11 5 37 37 5 0 -0.085 0.000 0.000 7.000 0.000 H11 C14 #22 C15 #23 H12 5 37 37 5 0 -0.271 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.7650 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -40.508 56.296 108.193 -51.897 -96.494 -0.310 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #5 O1 #2 2.904 0.819 1.602 -0.782 -19.496 3.795 0.069 C1 #5 O2 #3 3.907 -0.067 0.048 -0.114 -14.553 3.795 0.069 C2 #6 O1 #2 3.815 -0.061 0.102 -0.163 -8.602 3.955 0.064 C2 #6 O2 #3 3.045 0.700 1.401 -0.701 -10.744 3.955 0.064 C3 #7 S1 #1 3.026 2.557 4.462 -1.905 -20.903 4.100 0.133 C3 #7 O1 #2 4.318 -0.052 0.021 -0.072 8.816 3.955 0.064 C3 #7 O2 #3 3.425 0.051 0.379 -0.328 11.080 3.955 0.064 C3 #7 C1 #5 3.273 0.369 0.920 -0.552 -4.756 4.075 0.067 C4 #8 O1 #2 3.760 -0.057 0.122 -0.179 -1.207 3.955 0.064 C4 #8 O2 #3 3.342 0.120 0.505 -0.385 -1.356 3.955 0.064 C4 #8 N1 #4 2.814 2.632 4.067 -1.435 -1.691 4.055 0.068 C4 #8 C1 #5 3.436 0.131 0.535 -0.404 0.962 4.075 0.067 O3 #9 S1 #1 4.245 -0.137 0.109 -0.246 -95.088 4.164 0.140 O3 #9 O2 #3 4.431 -0.052 0.019 -0.071 40.943 4.030 0.066 O3 #9 N1 #4 3.645 0.010 0.326 -0.316 39.231 4.122 0.071 O3 #9 C1 #5 4.402 -0.062 0.031 -0.093 -22.550 4.141 0.069 C5 #10 S1 #1 3.976 -0.129 0.197 -0.326 -13.427 4.100 0.133 C5 #10 N1 #4 4.156 -0.066 0.050 -0.116 8.109 4.055 0.068 C5 #10 C1 #5 4.524 -0.050 0.017 -0.067 -3.874 4.075 0.067 C5 #10 C2 #6 3.736 -0.003 0.285 -0.288 -2.027 4.193 0.068 C5 #10 O3 #9 2.865 3.757 5.583 -1.825 10.895 4.251 0.072 C6 #11 S1 #1 4.507 -0.104 0.039 -0.143 -15.816 4.100 0.133 C6 #11 C3 #7 3.852 -0.039 0.196 -0.236 1.708 4.193 0.068 C6 #11 O3 #9 4.249 -0.072 0.072 -0.144 9.849 4.251 0.072 C7 #12 S1 #1 4.021 -0.132 0.171 -0.303 -13.278 4.100 0.133 C7 #12 O1 #2 4.311 -0.052 0.021 -0.073 7.425 3.955 0.064 C7 #12 C3 #7 4.369 -0.064 0.040 -0.104 2.011 4.193 0.068 C7 #12 C4 #8 2.846 3.309 4.960 -1.651 -0.366 4.193 0.068 C8 #13 O1 #2 2.965 1.008 1.840 -0.831 8.054 3.955 0.064 C8 #13 O2 #3 3.519 0.000 0.275 -0.276 6.804 3.955 0.064 C8 #13 N1 #4 3.873 -0.062 0.121 -0.183 6.520 4.055 0.068 C8 #13 C1 #5 4.266 -0.062 0.037 -0.099 -4.105 4.075 0.067 C8 #13 C2 #6 4.358 -0.064 0.041 -0.105 -2.321 4.193 0.068 C8 #13 C3 #7 3.867 -0.043 0.187 -0.230 1.702 4.193 0.068 C8 #13 O3 #9 4.814 -0.049 0.014 -0.063 8.705 4.251 0.072 C8 #13 C5 #10 2.779 4.176 6.094 -1.918 1.981 4.193 0.068 C9 #14 C1 #5 3.291 0.335 0.867 -0.533 -0.239 4.075 0.067 C9 #14 C2 #6 2.968 2.121 3.385 -1.264 -0.153 4.193 0.068 C9 #14 O3 #9 3.634 0.093 0.491 -0.397 0.517 4.251 0.072 C9 #14 C6 #11 2.763 4.423 6.415 -1.992 0.120 4.193 0.068 C10 #15 S1 #1 3.857 -0.129 0.207 -0.336 56.779 3.990 0.135 C10 #15 O2 #3 4.013 -0.063 0.037 -0.099 -32.706 3.823 0.068 C10 #15 C1 #5 3.280 0.206 0.667 -0.461 16.375 3.961 0.068 C10 #15 C4 #8 3.946 -0.063 0.107 -0.171 1.090 4.095 0.067 C10 #15 O3 #9 3.009 1.707 2.842 -1.136 -42.600 4.159 0.070 C10 #15 C9 #14 4.486 -0.053 0.020 -0.074 -0.406 4.095 0.067 O4 #16 S1 #1 4.200 -0.098 0.034 -0.131 -64.445 3.784 0.130 O4 #16 N1 #4 2.747 1.314 2.304 -0.989 34.751 3.717 0.070 O4 #16 C1 #5 3.290 0.022 0.332 -0.310 -20.156 3.747 0.067 O4 #16 C3 #7 3.665 -0.047 0.140 -0.188 6.818 3.916 0.061 O4 #16 O3 #9 4.224 -0.056 0.030 -0.087 37.641 3.994 0.062 N2 #17 N1 #4 3.721 -0.066 0.126 -0.193 24.733 3.890 0.072 N2 #17 C1 #5 4.504 -0.044 0.011 -0.056 -14.187 3.914 0.070 N2 #17 C3 #7 2.919 1.756 2.894 -1.137 8.186 4.055 0.068 N2 #17 C4 #8 4.437 -0.054 0.021 -0.075 -1.150 4.055 0.068 N2 #17 O3 #9 2.730 4.394 6.406 -2.012 55.531 4.122 0.071 C11 #18 C2 #6 3.808 -0.028 0.226 -0.254 5.661 4.193 0.068 C11 #18 C3 #7 4.290 -0.066 0.051 -0.117 -5.829 4.193 0.068 C11 #18 O3 #9 3.925 -0.046 0.195 -0.241 -30.322 4.251 0.072 C11 #18 O4 #16 2.966 0.833 1.570 -0.737 -20.101 3.916 0.061 N3 #19 O3 #9 4.154 -0.066 0.052 -0.118 41.631 4.067 0.068 N3 #19 C10 #15 3.642 -0.056 0.147 -0.203 -25.749 3.869 0.068 C12 #20 N2 #17 3.558 0.024 0.343 -0.318 -6.042 4.055 0.068 C13 #21 N2 #17 4.148 -0.066 0.051 -0.117 6.490 4.055 0.068 C13 #21 C11 #18 2.759 4.485 6.496 -2.011 -5.679 4.193 0.068 C14 #22 C10 #15 4.422 -0.056 0.025 -0.081 -6.857 4.095 0.067 C14 #22 O4 #16 4.263 -0.050 0.020 -0.070 6.583 3.916 0.061 C14 #22 N2 #17 3.705 -0.034 0.210 -0.245 5.442 4.055 0.068 C14 #22 N3 #19 2.781 2.451 3.806 -1.354 8.180 3.995 0.065 C15 #23 C2 #6 4.540 -0.056 0.024 -0.081 -2.229 4.193 0.068 C15 #23 C10 #15 3.032 1.232 2.168 -0.937 -7.463 4.095 0.067 C15 #23 O4 #16 2.913 1.052 1.877 -0.825 9.581 3.916 0.061 C15 #23 C12 #20 2.714 5.212 7.439 -2.227 -2.162 4.193 0.068 H1 #24 S1 #1 2.939 0.278 0.716 -0.437 0.000 3.643 0.054 H1 #24 O1 #2 2.630 0.303 0.646 -0.343 0.000 3.368 0.034 H1 #24 C2 #6 3.375 0.000 0.105 -0.105 0.000 3.793 0.025 H1 #24 C9 #14 3.834 -0.024 0.021 -0.046 0.000 3.793 0.025 H2 #25 S1 #1 2.958 0.247 0.667 -0.420 0.000 3.643 0.054 H2 #25 O1 #2 3.116 -0.023 0.092 -0.115 0.000 3.368 0.034 H2 #25 C2 #6 2.868 0.343 0.643 -0.300 0.000 3.793 0.025 H2 #25 C3 #7 3.234 0.035 0.174 -0.139 0.000 3.793 0.025 H2 #25 C4 #8 3.030 0.150 0.361 -0.211 0.000 3.793 0.025 H2 #25 C5 #10 3.863 -0.024 0.019 -0.044 0.000 3.793 0.025 H2 #25 C8 #13 3.741 -0.024 0.029 -0.054 0.000 3.793 0.025 H2 #25 C9 #14 2.965 0.213 0.456 -0.243 0.000 3.793 0.025 H3 #26 S1 #1 3.639 -0.054 0.055 -0.109 0.000 3.643 0.054 H3 #26 C2 #6 2.640 0.925 1.436 -0.510 0.000 3.793 0.025 H3 #26 C3 #7 3.559 -0.020 0.055 -0.074 0.000 3.793 0.025 H3 #26 C4 #8 4.063 -0.021 0.010 -0.031 0.000 3.793 0.025 H3 #26 C10 #15 2.989 0.096 0.291 -0.195 0.000 3.633 0.027 H3 #26 O4 #16 2.843 0.027 0.211 -0.184 0.000 3.280 0.036 H4 #27 C2 #6 4.046 -0.022 0.011 -0.032 2.498 3.793 0.025 H4 #27 C3 #7 2.747 0.592 0.989 -0.396 -2.383 3.793 0.025 H4 #27 O3 #9 2.580 1.473 2.158 -0.684 -16.096 3.879 0.025 H4 #27 C7 #12 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #27 C8 #13 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025 H4 #27 C9 #14 3.372 0.000 0.106 -0.106 -0.098 3.793 0.025 H5 #28 C4 #8 3.430 -0.008 0.086 -0.095 0.305 3.793 0.025 H5 #28 C8 #13 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H5 #28 C9 #14 3.849 -0.024 0.020 -0.045 -0.115 3.793 0.025 H5 #28 H4 #27 2.461 0.065 0.211 -0.146 2.232 2.970 0.022 H6 #29 C4 #8 3.932 -0.023 0.015 -0.039 0.355 3.793 0.025 H6 #29 C5 #10 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H6 #29 C9 #14 3.401 -0.004 0.096 -0.100 -0.097 3.793 0.025 H6 #29 H5 #28 2.489 0.049 0.185 -0.136 2.207 2.970 0.022 H7 #30 S1 #1 2.884 0.384 0.877 -0.493 18.422 3.643 0.054 H7 #30 O1 #2 2.651 0.268 0.594 -0.326 -11.988 3.368 0.034 H7 #30 O2 #3 3.607 -0.030 0.014 -0.044 -8.855 3.368 0.034 H7 #30 C4 #8 3.434 -0.009 0.085 -0.094 0.305 3.793 0.025 H7 #30 C5 #10 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025 H7 #30 C6 #11 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H7 #30 H6 #29 2.487 0.050 0.187 -0.137 2.208 2.970 0.022 H8 #31 C2 #6 2.487 0.677 1.154 -0.476 7.461 3.403 0.031 H8 #31 C3 #7 2.426 0.905 1.462 -0.558 -8.852 3.403 0.031 H8 #31 O3 #9 1.869 0.842 1.255 -0.412 -54.422 2.768 0.016 H8 #31 N3 #19 2.437 -0.017 0.030 -0.047 -22.974 2.540 0.018 H8 #31 C15 #23 3.340 -0.031 0.040 -0.071 -4.078 3.403 0.031 H9 #32 C11 #18 3.273 0.023 0.151 -0.128 4.801 3.793 0.025 H9 #32 C14 #22 3.370 0.001 0.107 -0.106 -1.639 3.793 0.025 H9 #32 C15 #23 3.799 -0.025 0.024 -0.049 -1.941 3.793 0.025 H10 #33 C11 #18 3.841 -0.024 0.021 -0.045 5.466 3.793 0.025 H10 #33 N3 #19 3.382 -0.032 0.041 -0.073 -6.749 3.450 0.032 H10 #33 C15 #23 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H10 #33 H9 #32 2.501 0.044 0.175 -0.132 2.196 2.970 0.022 H11 #34 C11 #18 3.389 -0.003 0.100 -0.102 4.638 3.793 0.025 H11 #34 C12 #20 3.365 0.001 0.109 -0.107 1.750 3.793 0.025 H11 #34 H10 #33 2.505 0.042 0.172 -0.131 2.193 2.970 0.022 H12 #35 C10 #15 2.795 0.301 0.601 -0.300 10.777 3.633 0.027 H12 #35 O4 #16 2.254 1.557 2.371 -0.814 -12.324 3.280 0.036 H12 #35 N2 #17 2.737 0.333 0.662 -0.328 -7.332 3.563 0.030 H12 #35 N3 #19 3.378 -0.032 0.042 -0.073 -6.757 3.450 0.032 H12 #35 C12 #20 3.797 -0.025 0.024 -0.049 2.072 3.793 0.025 H12 #35 C13 #21 3.377 -0.001 0.104 -0.105 -1.635 3.793 0.025 H12 #35 H11 #34 2.459 0.066 0.213 -0.147 2.234 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-OXO-5,6,7,8-TETRAHYDRO-3H-BENZOTHIENO(2,3-D)PYRIMIDINE 981051420 New Structure Name/Conformational Index: SEFRAW RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 3 has 2 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C1 #2 C5A N1 #3 N=C C2 #4 C=N N2 #5 NC=O C3 #6 C=ON C4 #7 C5B C5 #8 C5B C6 #9 CR C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 C5A O1 #14 O=CN H1 #15 HC H2 #16 HNCO H3 #17 HC H4 #18 HC H9 #19 HC H10 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C1 #2 63 N1 #3 9 C2 #4 3 N2 #5 10 C3 #6 3 C4 #7 64 C5 #8 64 C6 #9 1 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 63 O1 #14 7 H1 #15 5 H2 #16 28 H3 #17 5 H4 #18 5 H9 #19 5 H10 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 N2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 O1 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H9 #19 0.000 H10 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C1 #2 0.166 N1 #3 -0.576 C2 #4 0.450 N2 #5 -0.490 C3 #6 0.716 C4 #7 -0.086 C5 #8 -0.181 C6 #9 0.181 C7 #10 0.000 C8 #11 0.000 C9 #12 0.180 C10 #13 -0.140 O1 #14 -0.570 H1 #15 0.060 H2 #16 0.370 H3 #17 0.000 H4 #18 0.000 H9 #19 0.000 H10 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -45.24982 Bond Stretching 1.73777 Angle Bending 7.81880 Out-of-Plane Bending 0.00989 Stretch-Bend -0.88416 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -4.72375 Total Torsion -4.72375 Nonbonded vdW Repulsion 40.67256 vdW Attraction -22.76978 Net vdW 17.90278 Electrostatic -67.11117 RMS gradient = 2.84E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 44 63 0 1.707 1.717 -0.010 0.025 3.589 S1 #1 C10 #13 44 63 0 1.702 1.717 -0.015 0.057 3.589 C1 #2 N1 #3 63 9 1 1.361 1.345 0.016 0.115 6.824 C1 #2 C4 #7 63 64 0 1.382 1.377 0.005 0.014 7.118 N1 #3 C2 #4 9 3 0 1.293 1.290 0.003 0.005 10.077 C2 #4 N2 #5 3 10 0 1.373 1.369 0.004 0.008 5.829 C2 #4 H1 #15 3 5 0 1.102 1.101 0.001 0.000 4.650 N2 #5 C3 #6 10 3 0 1.377 1.369 0.008 0.027 5.829 N2 #5 H2 #16 10 28 0 1.009 1.015 -0.006 0.021 6.663 C3 #6 C4 #7 3 64 1 1.449 1.431 0.018 0.124 5.288 C3 #6 O1 #14 3 7 0 1.227 1.222 0.005 0.020 12.950 C4 #7 C5 #8 64 64 0 1.431 1.418 0.013 0.049 4.313 C5 #8 C6 #9 64 1 0 1.500 1.469 0.031 0.301 4.518 C5 #8 C10 #13 64 63 0 1.383 1.377 0.006 0.018 7.118 C6 #9 C7 #10 1 1 0 1.538 1.508 0.030 0.253 4.258 C6 #9 H3 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #9 H4 #18 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #10 C8 #11 1 1 0 1.535 1.508 0.027 0.216 4.258 C7 #10 H5 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #10 H6 #22 1 5 0 1.098 1.093 0.005 0.008 4.766 C8 #11 C9 #12 1 1 0 1.537 1.508 0.029 0.238 4.258 C8 #11 H7 #23 1 5 0 1.098 1.093 0.005 0.007 4.766 C8 #11 H8 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 C10 #13 1 63 0 1.497 1.471 0.026 0.211 4.481 C9 #12 H9 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #12 H10 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 TOTAL BOND STRAIN ENERGY = 1.7378 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C10 63 44 63 0 92.029 88.495 3.534 0.524 1.962 S1 C1 #2 N1 44 63 9 1 121.578 124.598 -3.020 0.197 0.963 S1 C1 #2 C4 44 63 64 0 111.720 108.480 3.240 0.192 0.853 N1 C1 #2 C4 9 63 64 1 126.701 134.237 -7.536 1.054 0.804 C1 N1 #3 C2 63 9 3 1 114.065 109.989 4.076 0.441 1.247 N1 C2 #4 N2 9 3 10 0 125.077 120.697 4.380 0.450 1.105 N1 C2 #4 H1 9 3 5 0 121.278 119.491 1.787 0.043 0.623 N2 C2 #4 H1 10 3 5 0 113.645 111.761 1.884 0.067 0.874 C2 N2 #5 C3 3 10 3 0 123.052 120.274 2.778 0.118 0.709 C2 N2 #5 H2 3 10 28 0 120.964 120.277 0.687 0.006 0.575 C3 N2 #5 H2 3 10 28 0 115.982 120.277 -4.295 0.239 0.575 N2 C3 #6 C4 10 3 64 1 113.718 113.233 0.485 0.006 1.098 N2 C3 #6 O1 10 3 7 0 121.749 127.152 -5.403 0.602 0.907 C4 C3 #6 O1 64 3 7 1 124.532 124.133 0.399 0.004 1.071 C1 C4 #7 C3 63 64 3 1 117.385 124.890 -7.505 1.076 0.828 C1 C4 #7 C5 63 64 64 0 112.558 108.239 4.319 0.343 0.866 C3 C4 #7 C5 3 64 64 1 130.057 128.286 1.771 0.053 0.774 C4 C5 #8 C6 64 64 1 0 127.129 128.061 -0.932 0.015 0.766 C4 C5 #8 C10 64 64 63 0 110.845 108.239 2.606 0.127 0.866 C6 C5 #8 C10 1 64 63 0 122.008 128.041 -6.033 0.645 0.776 C5 C6 #9 C7 64 1 1 0 111.839 111.064 0.775 0.013 0.988 C5 C6 #9 H3 64 1 5 0 108.495 110.457 -1.962 0.053 0.622 C5 C6 #9 H4 64 1 5 0 110.528 110.457 0.071 0.000 0.622 C7 C6 #9 H3 1 1 5 0 109.308 110.549 -1.241 0.022 0.636 C7 C6 #9 H4 1 1 5 0 109.010 110.549 -1.539 0.033 0.636 H3 C6 #9 H4 5 1 5 0 107.558 108.836 -1.278 0.019 0.516 C6 C7 #10 C8 1 1 1 0 111.836 109.608 2.228 0.091 0.851 C6 C7 #10 H5 1 1 5 0 109.435 110.549 -1.114 0.017 0.636 C6 C7 #10 H6 1 1 5 0 109.482 110.549 -1.067 0.016 0.636 C8 C7 #10 H5 1 1 5 0 110.018 110.549 -0.531 0.004 0.636 C8 C7 #10 H6 1 1 5 0 108.998 110.549 -1.551 0.034 0.636 H5 C7 #10 H6 5 1 5 0 106.947 108.836 -1.889 0.041 0.516 C7 C8 #11 C9 1 1 1 0 111.699 109.608 2.091 0.080 0.851 C7 C8 #11 H7 1 1 5 0 109.033 110.549 -1.516 0.032 0.636 C7 C8 #11 H8 1 1 5 0 109.994 110.549 -0.555 0.004 0.636 C9 C8 #11 H7 1 1 5 0 109.576 110.549 -0.973 0.013 0.636 C9 C8 #11 H8 1 1 5 0 109.450 110.549 -1.099 0.017 0.636 H7 C8 #11 H8 5 1 5 0 106.971 108.836 -1.865 0.040 0.516 C8 C9 #12 C10 1 1 63 0 110.400 110.058 0.342 0.003 1.006 C8 C9 #12 H9 1 1 5 0 109.383 110.549 -1.166 0.019 0.636 C8 C9 #12 H10 1 1 5 0 109.322 110.549 -1.227 0.021 0.636 C10 C9 #12 H9 63 1 5 0 111.148 110.467 0.681 0.006 0.621 C10 C9 #12 H10 63 1 5 0 108.881 110.467 -1.586 0.035 0.621 H9 C9 #12 H10 5 1 5 0 107.647 108.836 -1.189 0.016 0.516 S1 C10 #13 C5 44 63 64 0 112.840 108.480 4.360 0.345 0.853 S1 C10 #13 C9 44 63 1 0 121.940 122.101 -0.161 0.001 0.902 C5 C10 #13 C9 64 63 1 0 125.203 131.378 -6.175 0.643 0.737 TOTAL ANGLE STRAIN ENERGY = 7.8188 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C10 63 44 63 0 92.029 3.534 -0.010 -0.051 0.591 C10 S1 #1 C1 63 44 63 0 92.029 3.534 -0.015 -0.077 0.591 S1 C1 #2 N1 44 63 9 1 121.578 -3.020 -0.010 0.037 0.500 N1 C1 #2 S1 9 63 44 1 121.578 -3.020 0.016 -0.035 0.300 S1 C1 #2 C4 44 63 64 0 111.720 3.240 -0.010 -0.046 0.581 C4 C1 #2 S1 64 63 44 0 111.720 3.240 0.005 0.018 0.426 N1 C1 #2 C4 9 63 64 1 126.701 -7.536 0.016 -0.088 0.300 C4 C1 #2 N1 64 63 9 1 126.701 -7.536 0.005 -0.030 0.300 C1 N1 #3 C2 63 9 3 2 114.065 4.076 0.016 0.048 0.300 C2 N1 #3 C1 3 9 63 2 114.065 4.076 0.003 0.008 0.300 N1 C2 #4 N2 9 3 10 0 125.077 4.380 0.003 0.009 0.300 N2 C2 #4 N1 10 3 9 0 125.077 4.380 0.004 0.014 0.300 N1 C2 #4 H1 9 3 5 0 121.278 1.787 0.003 0.008 0.669 H1 C2 #4 N1 5 3 9 0 121.278 1.787 0.001 0.000 0.037 N2 C2 #4 H1 10 3 5 0 113.645 1.884 0.004 0.012 0.619 H1 C2 #4 N2 5 3 10 0 113.645 1.884 0.001 0.000 0.169 C2 N2 #5 C3 3 10 3 0 123.052 2.778 0.004 -0.007 -0.219 C3 N2 #5 C2 3 10 3 0 123.052 2.778 0.008 -0.012 -0.219 C2 N2 #5 H2 3 10 28 0 120.964 0.687 0.004 0.001 0.137 H2 N2 #5 C2 28 10 3 0 120.964 0.687 -0.006 -0.001 0.066 C3 N2 #5 H2 3 10 28 0 115.982 -4.295 0.008 -0.012 0.137 H2 N2 #5 C3 28 10 3 0 115.982 -4.295 -0.006 0.005 0.066 N2 C3 #6 C4 10 3 64 2 113.718 0.485 0.008 0.003 0.300 C4 C3 #6 N2 64 3 10 2 113.718 0.485 0.018 0.007 0.300 N2 C3 #6 O1 10 3 7 0 121.749 -5.403 0.008 -0.038 0.353 O1 C3 #6 N2 7 3 10 0 121.749 -5.403 0.005 -0.048 0.771 C4 C3 #6 O1 64 3 7 2 124.532 0.399 0.018 0.006 0.300 O1 C3 #6 C4 7 3 64 2 124.532 0.399 0.005 0.001 0.300 C1 C4 #7 C3 63 64 3 1 117.385 -7.505 0.005 -0.030 0.300 C3 C4 #7 C1 3 64 63 1 117.385 -7.505 0.018 -0.104 0.300 C1 C4 #7 C5 63 64 64 0 112.558 4.319 0.005 0.012 0.206 C5 C4 #7 C1 64 64 63 0 112.558 4.319 0.013 0.004 0.030 C3 C4 #7 C5 3 64 64 1 130.057 1.771 0.018 0.025 0.300 C5 C4 #7 C3 64 64 3 1 130.057 1.771 0.013 0.017 0.300 C4 C5 #8 C6 64 64 1 0 127.129 -0.932 0.013 -0.009 0.300 C6 C5 #8 C4 1 64 64 0 127.129 -0.932 0.031 -0.022 0.300 C4 C5 #8 C10 64 64 63 0 110.845 2.606 0.013 0.002 0.030 C10 C5 #8 C4 63 64 64 0 110.845 2.606 0.006 0.008 0.206 C6 C5 #8 C10 1 64 63 0 122.008 -6.033 0.031 -0.143 0.300 C10 C5 #8 C6 63 64 1 0 122.008 -6.033 0.006 -0.027 0.300 C5 C6 #9 C7 64 1 1 0 111.839 0.775 0.031 0.018 0.300 C7 C6 #9 C5 1 1 64 0 111.839 0.775 0.030 0.017 0.300 C5 C6 #9 H3 64 1 5 0 108.495 -1.962 0.031 -0.046 0.300 H3 C6 #9 C5 5 1 64 0 108.495 -1.962 0.004 -0.002 0.100 C5 C6 #9 H4 64 1 5 0 110.528 0.071 0.031 0.002 0.300 H4 C6 #9 C5 5 1 64 0 110.528 0.071 0.003 0.000 0.100 C7 C6 #9 H3 1 1 5 0 109.308 -1.241 0.030 -0.021 0.227 H3 C6 #9 C7 5 1 1 0 109.308 -1.241 0.004 -0.001 0.070 C7 C6 #9 H4 1 1 5 0 109.010 -1.539 0.030 -0.026 0.227 H4 C6 #9 C7 5 1 1 0 109.010 -1.539 0.003 -0.001 0.070 H3 C6 #9 H4 5 1 5 0 107.558 -1.278 0.004 -0.001 0.115 H4 C6 #9 H3 5 1 5 0 107.558 -1.278 0.003 -0.001 0.115 C6 C7 #10 C8 1 1 1 0 111.836 2.228 0.030 0.034 0.206 C8 C7 #10 C6 1 1 1 0 111.836 2.228 0.027 0.031 0.206 C6 C7 #10 H5 1 1 5 0 109.435 -1.114 0.030 -0.019 0.227 H5 C7 #10 C6 5 1 1 0 109.435 -1.114 0.003 -0.001 0.070 C6 C7 #10 H6 1 1 5 0 109.482 -1.067 0.030 -0.018 0.227 H6 C7 #10 C6 5 1 1 0 109.482 -1.067 0.005 -0.001 0.070 C8 C7 #10 H5 1 1 5 0 110.018 -0.531 0.027 -0.008 0.227 H5 C7 #10 C8 5 1 1 0 110.018 -0.531 0.003 0.000 0.070 C8 C7 #10 H6 1 1 5 0 108.998 -1.551 0.027 -0.024 0.227 H6 C7 #10 C8 5 1 1 0 108.998 -1.551 0.005 -0.001 0.070 H5 C7 #10 H6 5 1 5 0 106.947 -1.889 0.003 -0.002 0.115 H6 C7 #10 H5 5 1 5 0 106.947 -1.889 0.005 -0.003 0.115 C7 C8 #11 C9 1 1 1 0 111.699 2.091 0.027 0.030 0.206 C9 C8 #11 C7 1 1 1 0 111.699 2.091 0.029 0.031 0.206 C7 C8 #11 H7 1 1 5 0 109.033 -1.516 0.027 -0.024 0.227 H7 C8 #11 C7 5 1 1 0 109.033 -1.516 0.005 -0.001 0.070 C7 C8 #11 H8 1 1 5 0 109.994 -0.555 0.027 -0.009 0.227 H8 C8 #11 C7 5 1 1 0 109.994 -0.555 0.003 0.000 0.070 C9 C8 #11 H7 1 1 5 0 109.576 -0.973 0.029 -0.016 0.227 H7 C8 #11 C9 5 1 1 0 109.576 -0.973 0.005 -0.001 0.070 C9 C8 #11 H8 1 1 5 0 109.450 -1.099 0.029 -0.018 0.227 H8 C8 #11 C9 5 1 1 0 109.450 -1.099 0.003 -0.001 0.070 H7 C8 #11 H8 5 1 5 0 106.971 -1.865 0.005 -0.003 0.115 H8 C8 #11 H7 5 1 5 0 106.971 -1.865 0.003 -0.002 0.115 C8 C9 #12 C10 1 1 63 0 110.400 0.342 0.029 0.007 0.300 C10 C9 #12 C8 63 1 1 0 110.400 0.342 0.026 0.007 0.300 C8 C9 #12 H9 1 1 5 0 109.383 -1.166 0.029 -0.019 0.227 H9 C9 #12 C8 5 1 1 0 109.383 -1.166 0.003 -0.001 0.070 C8 C9 #12 H10 1 1 5 0 109.322 -1.227 0.029 -0.020 0.227 H10 C9 #12 C8 5 1 1 0 109.322 -1.227 0.004 -0.001 0.070 C10 C9 #12 H9 63 1 5 0 111.148 0.681 0.026 0.013 0.300 H9 C9 #12 C10 5 1 63 0 111.148 0.681 0.003 0.000 0.100 C10 C9 #12 H10 63 1 5 0 108.881 -1.586 0.026 -0.031 0.300 H10 C9 #12 C10 5 1 63 0 108.881 -1.586 0.004 -0.002 0.100 H9 C9 #12 H10 5 1 5 0 107.647 -1.189 0.003 -0.001 0.115 H10 C9 #12 H9 5 1 5 0 107.647 -1.189 0.004 -0.001 0.115 S1 C10 #13 C5 44 63 64 0 112.840 4.360 -0.015 -0.093 0.581 C5 C10 #13 S1 64 63 44 0 112.840 4.360 0.006 0.028 0.426 S1 C10 #13 C9 44 63 1 0 121.940 -0.161 -0.015 0.003 0.500 C9 C10 #13 S1 1 63 44 0 121.940 -0.161 0.026 -0.003 0.300 C5 C10 #13 C9 64 63 1 0 125.203 -6.175 0.006 -0.028 0.300 C9 C10 #13 C5 1 63 64 0 125.203 -6.175 0.026 -0.122 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.8842 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 N1 C4 #7 44 63 9 64 0.145 0.000 0.050 S1 C1 C4 N1 #3 44 63 64 9 -0.133 0.000 0.050 N1 C1 C4 S1 #1 9 63 64 44 0.155 0.000 0.050 N1 C2 N2 H1 #15 9 3 10 5 0.000 0.000 0.130 N1 C2 H1 N2 #5 9 3 5 10 0.000 0.000 0.130 N2 C2 H1 N1 #3 10 3 5 9 0.000 0.000 0.130 C2 N2 C3 H2 #16 3 10 3 28 -0.368 0.000 -0.030 C2 N2 H2 C3 #6 3 10 28 3 0.360 0.000 -0.030 C3 N2 H2 C2 #4 3 10 28 3 -0.343 0.000 -0.030 N2 C3 C4 O1 #14 10 3 64 7 -0.142 0.000 0.116 N2 C3 O1 C4 #7 10 3 7 64 0.153 0.000 0.116 C4 C3 O1 N2 #5 64 3 7 10 -0.158 0.000 0.116 C1 C4 C3 C5 #8 63 64 3 64 0.151 0.000 0.040 C1 C4 C5 C3 #6 63 64 64 3 -0.146 0.000 0.040 C3 C4 C5 C1 #2 3 64 64 63 0.176 0.000 0.040 C4 C5 C6 C10 #13 64 64 1 63 1.419 0.002 0.040 C4 C5 C10 C6 #9 64 64 63 1 -1.211 0.001 0.040 C6 C5 C10 C4 #7 1 64 63 64 1.334 0.002 0.040 S1 C10 C5 C9 #12 44 63 64 1 -1.175 0.002 0.050 S1 C10 C9 C5 #8 44 63 1 64 1.276 0.002 0.050 C5 C10 C9 S1 #1 64 63 1 44 -1.325 0.002 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0099 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 N1 #3 C2 44 63 9 3 1 -179.696 0.000 0.000 1.800 0.000 S1 C1 #2 C4 #7 C3 44 63 64 3 0 179.471 0.001 0.000 7.000 0.000 S1 C1 #2 C4 #7 C5 44 63 64 64 0 -0.366 0.000 0.000 7.000 0.000 S1 C10 #13 C5 #8 C4 44 63 64 64 0 -0.958 0.002 0.000 7.000 0.000 S1 C10 #13 C5 #8 C6 44 63 64 1 0 -179.530 0.000 0.000 7.000 0.000 S1 C10 #13 C9 #12 C8 44 63 1 1 0 165.040 0.000 0.000 0.000 0.000 S1 C10 #13 C9 #12 H9 44 63 1 5 0 43.471 0.000 0.000 0.000 0.000 S1 C10 #13 C9 #12 H10 44 63 1 5 0 -74.942 0.000 0.000 0.000 0.000 C1 S1 #1 C10 #13 C5 63 44 63 64 0 0.653 0.001 0.000 7.000 0.000 C1 S1 #1 C10 #13 C9 63 44 63 1 0 179.269 0.001 0.000 7.000 0.000 C1 N1 #3 C2 #4 N2 63 9 3 10 0 0.001 0.000 0.000 16.000 0.000 C1 N1 #3 C2 #4 H1 63 9 3 5 0 179.986 0.000 0.000 16.000 0.000 C1 C4 #7 C3 #6 N2 63 64 3 10 1 0.450 0.000 0.000 2.500 0.000 C1 C4 #7 C3 #6 O1 63 64 3 7 1 -179.378 0.000 0.000 2.500 0.000 C1 C4 #7 C5 #8 C6 63 64 64 1 0 179.325 0.001 0.000 7.000 0.000 C1 C4 #7 C5 #8 C10 63 64 64 63 0 0.844 0.002 0.000 7.000 0.000 N1 C1 #2 S1 #1 C10 9 63 44 63 0 179.690 0.000 0.000 7.000 0.000 N1 C1 #2 C4 #7 C3 9 63 64 3 0 -0.363 0.000 0.000 7.000 0.000 N1 C1 #2 C4 #7 C5 9 63 64 64 0 179.801 0.000 0.000 7.000 0.000 N1 C2 #4 N2 #5 C3 9 3 10 3 0 0.148 0.000 0.000 6.000 0.000 N1 C2 #4 N2 #5 H2 9 3 10 28 0 179.719 0.000 0.000 6.000 0.000 C2 N1 #3 C1 #2 C4 3 9 63 64 1 0.122 0.000 0.000 1.800 0.000 C2 N2 #5 C3 #6 C4 3 10 3 64 2 -0.367 0.000 0.000 6.000 0.000 C2 N2 #5 C3 #6 O1 3 10 3 7 0 179.466 0.000 0.776 -0.585 -0.145 N2 C3 #6 C4 #7 C5 10 3 64 64 1 -179.748 0.000 0.000 2.500 0.000 C3 N2 #5 C2 #4 H1 3 10 3 5 0 -179.839 0.000 -0.751 5.348 0.209 C3 C4 #7 C5 #8 C6 3 64 64 1 0 -0.485 0.001 0.000 7.000 0.000 C3 C4 #7 C5 #8 C10 3 64 64 63 0 -178.966 0.002 0.000 7.000 0.000 C4 C1 #2 S1 #1 C10 64 63 44 63 0 -0.153 0.000 0.000 7.000 0.000 C4 C3 #6 N2 #5 H2 64 3 10 28 2 -179.958 0.000 0.000 6.000 0.000 C4 C5 #8 C6 #9 C7 64 64 1 1 0 166.020 0.000 0.000 0.000 0.000 C4 C5 #8 C6 #9 H3 64 64 1 5 0 -73.339 0.000 0.000 0.000 0.000 C4 C5 #8 C6 #9 H4 64 64 1 5 0 44.366 0.000 0.000 0.000 0.000 C4 C5 #8 C10 #13 C9 64 64 63 1 0 -179.520 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 O1 64 64 3 7 1 0.424 0.000 0.000 2.500 0.000 C5 C6 #9 C7 #10 C8 64 1 1 1 0 44.283 0.048 0.000 0.000 0.300 C5 C6 #9 C7 #10 H5 64 1 1 5 0 166.454 0.036 0.000 0.000 0.300 C5 C6 #9 C7 #10 H6 64 1 1 5 0 -76.630 0.053 0.000 0.000 0.300 C5 C10 #13 C9 #12 C8 64 63 1 1 0 -16.522 0.000 0.000 0.000 0.000 C5 C10 #13 C9 #12 H9 64 63 1 5 0 -138.090 0.000 0.000 0.000 0.000 C5 C10 #13 C9 #12 H10 64 63 1 5 0 103.496 0.000 0.000 0.000 0.000 C6 C5 #8 C10 #13 C9 1 64 63 1 0 1.907 0.008 0.000 7.000 0.000 C6 C7 #10 C8 #11 C9 1 1 1 1 0 -60.959 0.597 0.103 0.681 0.332 C6 C7 #10 C8 #11 H7 1 1 1 5 0 60.289 0.003 0.639 -0.630 0.264 C6 C7 #10 C8 #11 H8 1 1 1 5 0 177.296 0.000 0.639 -0.630 0.264 C7 C6 #9 C5 #8 C10 1 1 64 63 0 -15.654 0.000 0.000 0.000 0.000 C7 C8 #11 C9 #12 C10 1 1 1 63 0 44.785 0.045 0.000 0.000 0.300 C7 C8 #11 C9 #12 H9 1 1 1 5 0 167.393 0.005 0.639 -0.630 0.264 C7 C8 #11 C9 #12 H10 1 1 1 5 0 -74.967 -0.147 0.639 -0.630 0.264 C8 C7 #10 C6 #9 H3 1 1 1 5 0 -75.884 -0.152 0.639 -0.630 0.264 C8 C7 #10 C6 #9 H4 1 1 1 5 0 166.806 0.006 0.639 -0.630 0.264 C9 C8 #11 C7 #10 H5 1 1 1 5 0 177.205 0.000 0.639 -0.630 0.264 C9 C8 #11 C7 #10 H6 1 1 1 5 0 60.235 0.003 0.639 -0.630 0.264 C10 C5 #8 C6 #9 H3 63 64 1 5 0 104.988 0.000 0.000 0.000 0.000 C10 C5 #8 C6 #9 H4 63 64 1 5 0 -137.307 0.000 0.000 0.000 0.000 C10 C9 #12 C8 #11 H7 63 1 1 5 0 -76.147 0.050 0.000 0.000 0.300 C10 C9 #12 C8 #11 H8 63 1 1 5 0 166.844 0.034 0.000 0.000 0.300 O1 C3 #6 N2 #5 H2 7 3 10 28 0 -0.125 0.981 1.435 4.975 -0.454 H1 C2 #4 N2 #5 H2 5 3 10 28 0 -0.268 0.071 -0.388 5.972 0.459 H3 C6 #9 C7 #10 H5 5 1 1 5 0 46.287 -0.445 0.284 -1.386 0.314 H3 C6 #9 C7 #10 H6 5 1 1 5 0 163.203 -0.053 0.284 -1.386 0.314 H4 C6 #9 C7 #10 H5 5 1 1 5 0 -71.023 -1.026 0.284 -1.386 0.314 H4 C6 #9 C7 #10 H6 5 1 1 5 0 45.893 -0.433 0.284 -1.386 0.314 H9 C9 #12 C8 #11 H7 5 1 1 5 0 46.460 -0.451 0.284 -1.386 0.314 H9 C9 #12 C8 #11 H8 5 1 1 5 0 -70.548 -1.020 0.284 -1.386 0.314 H10 C9 #12 C8 #11 H7 5 1 1 5 0 164.100 -0.047 0.284 -1.386 0.314 H10 C9 #12 C8 #11 H8 5 1 1 5 0 47.092 -0.470 0.284 -1.386 0.314 H5 C7 #10 C8 #11 H7 5 1 1 5 0 -61.547 -0.861 0.284 -1.386 0.314 H5 C7 #10 C8 #11 H8 5 1 1 5 0 55.460 -0.714 0.284 -1.386 0.314 H6 C7 #10 C8 #11 H7 5 1 1 5 0 -178.517 0.000 0.284 -1.386 0.314 H6 C7 #10 C8 #11 H8 5 1 1 5 0 -61.511 -0.860 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -4.7237 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -49.208 17.903 40.673 -22.770 -67.111 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 S1 #1 3.831 -0.064 0.406 -0.470 -2.310 4.198 0.129 N2 #5 S1 #1 4.343 -0.122 0.075 -0.197 2.963 4.162 0.130 N2 #5 C1 #2 2.639 4.966 7.121 -2.155 -7.533 4.055 0.068 C3 #6 S1 #1 3.929 -0.101 0.298 -0.399 -3.585 4.198 0.129 C3 #6 N1 #3 2.869 1.342 2.335 -0.993 -35.191 3.892 0.069 C4 #7 C2 #4 2.715 4.118 6.009 -1.892 -3.486 4.095 0.067 C5 #8 N1 #3 3.654 -0.030 0.216 -0.246 7.011 4.015 0.066 C5 #8 C2 #4 4.123 -0.067 0.061 -0.128 -6.482 4.095 0.067 C5 #8 N2 #5 3.755 -0.046 0.178 -0.224 5.805 4.055 0.068 C6 #9 S1 #1 4.017 -0.120 0.212 -0.333 -0.887 4.180 0.128 C6 #9 C1 #2 3.786 -0.047 0.168 -0.215 1.951 4.075 0.067 C6 #9 C3 #6 3.270 0.220 0.691 -0.471 9.721 3.961 0.068 C7 #10 S1 #1 4.528 -0.106 0.045 -0.152 0.000 4.180 0.128 C7 #10 C4 #7 3.888 -0.060 0.121 -0.181 0.000 4.075 0.067 C8 #11 S1 #1 4.097 -0.127 0.165 -0.292 0.000 4.180 0.128 C8 #11 C4 #7 4.280 -0.061 0.035 -0.096 0.000 4.075 0.067 C8 #11 C5 #8 2.871 2.195 3.474 -1.278 0.000 4.075 0.067 C9 #12 C1 #2 3.923 -0.063 0.108 -0.171 1.873 4.075 0.067 C9 #12 C4 #7 3.761 -0.042 0.182 -0.224 -1.012 4.075 0.067 C9 #12 C6 #9 3.042 0.701 1.423 -0.722 2.624 3.938 0.068 C10 #13 N1 #3 3.786 -0.055 0.139 -0.195 5.236 4.015 0.066 C10 #13 C2 #4 4.625 -0.047 0.014 -0.060 -4.475 4.095 0.067 C10 #13 N2 #5 4.637 -0.044 0.012 -0.056 4.860 4.055 0.068 C10 #13 C3 #6 3.731 -0.031 0.214 -0.245 -6.602 4.095 0.067 C10 #13 C7 #10 2.839 2.476 3.849 -1.372 0.000 4.075 0.067 O1 #14 C1 #2 3.569 -0.029 0.194 -0.223 -6.511 3.916 0.061 O1 #14 N1 #3 4.094 -0.052 0.016 -0.068 26.309 3.655 0.072 O1 #14 C2 #4 3.535 -0.051 0.151 -0.202 -17.820 3.776 0.066 O1 #14 C5 #8 3.067 0.513 1.107 -0.594 8.245 3.916 0.061 O1 #14 C6 #9 3.140 0.152 0.572 -0.419 -10.738 3.747 0.067 O1 #14 C10 #13 4.387 -0.044 0.014 -0.058 5.972 3.916 0.061 H1 #15 C1 #2 3.259 0.027 0.159 -0.132 0.750 3.793 0.025 H1 #15 C3 #6 3.356 -0.018 0.074 -0.092 3.141 3.633 0.027 H1 #15 C4 #7 3.812 -0.025 0.023 -0.048 -0.444 3.793 0.025 H2 #16 C1 #2 3.648 -0.027 0.013 -0.040 5.516 3.403 0.031 H2 #16 C4 #7 3.280 -0.030 0.050 -0.080 -2.380 3.403 0.031 H2 #16 O1 #14 2.468 -0.019 0.017 -0.036 -20.859 2.443 0.019 H2 #16 H1 #15 2.338 0.049 0.183 -0.134 2.315 2.792 0.021 H3 #17 C3 #6 3.437 -0.024 0.055 -0.079 0.000 3.633 0.027 H3 #17 C4 #7 3.010 0.168 0.388 -0.220 0.000 3.793 0.025 H3 #17 C8 #11 2.914 0.135 0.356 -0.221 0.000 3.599 0.028 H3 #17 C9 #12 3.614 -0.028 0.027 -0.055 0.000 3.599 0.028 H3 #17 C10 #13 3.123 0.085 0.258 -0.174 0.000 3.793 0.025 H3 #17 O1 #14 3.150 -0.034 0.060 -0.094 0.000 3.280 0.036 H4 #18 C3 #6 3.115 0.032 0.182 -0.149 0.000 3.633 0.027 H4 #18 C4 #7 2.869 0.341 0.641 -0.300 0.000 3.793 0.025 H4 #18 C8 #11 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H4 #18 C10 #13 3.324 0.010 0.126 -0.116 0.000 3.793 0.025 H4 #18 O1 #14 2.707 0.119 0.371 -0.252 0.000 3.280 0.036 H9 #19 S1 #1 2.965 0.639 1.190 -0.551 0.000 3.929 0.044 H9 #19 C5 #8 3.358 0.003 0.111 -0.109 0.000 3.793 0.025 H9 #19 C7 #10 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H10 #20 S1 #1 3.156 0.246 0.615 -0.369 0.000 3.929 0.044 H10 #20 C5 #8 3.150 0.070 0.235 -0.164 0.000 3.793 0.025 H10 #20 C6 #9 3.602 -0.028 0.028 -0.056 0.000 3.599 0.028 H10 #20 C7 #10 2.903 0.144 0.371 -0.227 0.000 3.599 0.028 H5 #21 C5 #8 3.444 -0.010 0.082 -0.092 0.000 3.793 0.025 H5 #21 C9 #12 3.490 -0.027 0.042 -0.069 0.000 3.599 0.028 H5 #21 C10 #13 3.883 -0.024 0.018 -0.042 0.000 3.793 0.025 H5 #21 H3 #17 2.406 0.102 0.271 -0.169 0.000 2.970 0.022 H5 #21 H4 #18 2.559 0.021 0.135 -0.114 0.000 2.970 0.022 H6 #22 C5 #8 2.899 0.296 0.576 -0.280 0.000 3.793 0.025 H6 #22 C9 #12 2.775 0.299 0.601 -0.303 0.000 3.599 0.028 H6 #22 C10 #13 3.110 0.092 0.270 -0.178 0.000 3.793 0.025 H6 #22 H3 #17 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022 H6 #22 H4 #18 2.400 0.107 0.279 -0.172 0.000 2.970 0.022 H6 #22 H10 #20 2.708 -0.010 0.069 -0.079 0.000 2.970 0.022 H7 #23 S1 #1 4.368 -0.033 0.011 -0.044 0.000 3.929 0.044 H7 #23 C5 #8 3.132 0.080 0.250 -0.170 0.000 3.793 0.025 H7 #23 C6 #9 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H7 #23 C10 #13 2.869 0.342 0.642 -0.300 0.000 3.793 0.025 H7 #23 H3 #17 2.723 -0.012 0.064 -0.076 0.000 2.970 0.022 H7 #23 H9 #19 2.410 0.099 0.266 -0.167 0.000 2.970 0.022 H7 #23 H10 #20 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022 H7 #23 H5 #21 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H7 #23 H6 #22 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H8 #24 C5 #8 3.917 -0.024 0.016 -0.040 0.000 3.793 0.025 H8 #24 C6 #9 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H8 #24 C10 #13 3.426 -0.008 0.088 -0.095 0.000 3.793 0.025 H8 #24 H9 #19 2.561 0.021 0.134 -0.113 0.000 2.970 0.022 H8 #24 H10 #20 2.411 0.099 0.266 -0.167 0.000 2.970 0.022 H8 #24 H5 #21 2.478 0.055 0.195 -0.140 0.000 2.970 0.022 H8 #24 H6 #22 2.502 0.043 0.175 -0.132 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-(DI-ISOPROPOXYTHIOPHOSPHORYL)THIOACETAMIDE 981051420 New Structure Name/Conformational Index: SEFYIL ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S-P S2 #2 S=C P1 #3 PO2 O1 #4 OPO O2 #5 OPO N1 #6 NC=S C1 #7 C=SN C2 #8 CR C3 #9 CR C4 #10 CR C5 #11 CR C6 #12 CR C7 #13 CR C8 #14 CR H1 #15 HNCS H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC H15 #29 HC H16 #30 HC H17 #31 HC H18 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 S2 #2 16 P1 #3 25 O1 #4 6 O2 #5 6 N1 #6 10 C1 #7 3 C2 #8 1 C3 #9 1 C4 #10 1 C5 #11 1 C6 #12 1 C7 #13 1 C8 #14 1 H1 #15 28 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 H15 #29 5 H16 #30 5 H17 #31 5 H18 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 P1 #3 0.000 O1 #4 0.000 O2 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 H17 #31 0.000 H18 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.677 S2 #2 -0.380 P1 #3 1.476 O1 #4 -0.551 O2 #5 -0.551 N1 #6 -0.686 C1 #7 0.379 C2 #8 0.061 C3 #9 0.280 C4 #10 0.000 C5 #11 0.000 C6 #12 0.280 C7 #13 0.000 C8 #14 0.000 H1 #15 0.370 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 H15 #29 0.000 H16 #30 0.000 H17 #31 0.000 H18 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -131.25090 Bond Stretching 0.97560 Angle Bending 6.56021 Out-of-Plane Bending -0.03789 Stretch-Bend -0.59746 Bond Torsion Rotatable Bonds -1.51801 Ring Bonds 0.00000 Total Torsion -1.51801 Nonbonded vdW Repulsion 38.00069 vdW Attraction -29.40809 Net vdW 8.59260 Electrostatic -145.22593 RMS gradient = 2.42E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 P1 #3 72 25 0 1.936 1.950 -0.014 0.056 3.744 S2 #2 C1 #7 16 3 0 1.673 1.665 0.008 0.021 4.735 P1 #3 O1 #4 25 6 0 1.616 1.630 -0.014 0.081 5.243 P1 #3 O2 #5 25 6 0 1.616 1.630 -0.014 0.077 5.243 P1 #3 N1 #6 25 10 0 1.681 1.714 -0.033 0.314 3.820 O1 #4 C3 #9 6 1 0 1.423 1.418 0.005 0.008 5.047 O2 #5 C6 #12 6 1 0 1.422 1.418 0.004 0.006 5.047 N1 #6 C1 #7 10 3 0 1.354 1.369 -0.015 0.097 5.829 N1 #6 H1 #15 10 28 0 1.011 1.015 -0.004 0.009 6.663 C1 #7 C2 #8 3 1 0 1.505 1.492 0.013 0.052 4.190 C2 #8 H2 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #8 H3 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #8 H4 #18 1 5 0 1.091 1.093 -0.002 0.001 4.766 C3 #9 C4 #10 1 1 0 1.522 1.508 0.014 0.057 4.258 C3 #9 C5 #11 1 1 0 1.521 1.508 0.013 0.054 4.258 C3 #9 H5 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #10 H6 #20 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #10 H7 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #10 H8 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #11 H9 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #11 H10 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #11 H11 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #12 C7 #13 1 1 0 1.522 1.508 0.014 0.059 4.258 C6 #12 C8 #14 1 1 0 1.522 1.508 0.014 0.058 4.258 C6 #12 H12 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #13 H13 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #13 H14 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #13 H15 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #14 H16 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #14 H17 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #14 H18 #32 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 0.9756 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 P1 #3 O1 72 25 6 0 114.821 112.058 2.763 0.200 1.219 S1 P1 #3 O2 72 25 6 0 116.136 112.058 4.078 0.432 1.219 S1 P1 #3 N1 72 25 10 0 114.099 114.624 -0.525 0.006 1.021 O1 P1 #3 O2 6 25 6 0 101.372 99.311 2.061 0.162 1.769 O1 P1 #3 N1 6 25 10 0 104.013 102.194 1.819 0.104 1.448 O2 P1 #3 N1 6 25 10 0 104.804 102.194 2.610 0.212 1.448 P1 O1 #4 C3 25 6 1 0 119.419 115.581 3.838 0.344 1.095 P1 O2 #5 C6 25 6 1 0 119.978 115.581 4.397 0.450 1.095 P1 N1 #6 C1 25 10 3 0 129.883 122.157 7.726 0.983 0.794 P1 N1 #6 H1 25 10 28 0 114.353 122.785 -8.432 0.738 0.447 C1 N1 #6 H1 3 10 28 0 115.410 120.277 -4.867 0.309 0.575 S2 C1 #7 N1 16 3 10 0 118.511 123.150 -4.639 0.490 1.005 S2 C1 #7 C2 16 3 1 0 121.051 119.986 1.065 0.023 0.949 N1 C1 #7 C2 10 3 1 0 120.428 112.735 7.693 1.208 0.984 C1 C2 #8 H2 3 1 5 0 111.412 108.385 3.027 0.128 0.650 C1 C2 #8 H3 3 1 5 0 109.198 108.385 0.813 0.009 0.650 C1 C2 #8 H4 3 1 5 0 111.413 108.385 3.028 0.128 0.650 H2 C2 #8 H3 5 1 5 0 108.388 108.836 -0.448 0.002 0.516 H2 C2 #8 H4 5 1 5 0 107.476 108.836 -1.360 0.021 0.516 H3 C2 #8 H4 5 1 5 0 108.868 108.836 0.032 0.000 0.516 O1 C3 #9 C4 6 1 1 0 108.263 108.133 0.130 0.000 0.992 O1 C3 #9 C5 6 1 1 0 108.126 108.133 -0.007 0.000 0.992 O1 C3 #9 H5 6 1 5 0 110.790 108.577 2.213 0.083 0.781 C4 C3 #9 C5 1 1 1 0 111.125 109.608 1.517 0.042 0.851 C4 C3 #9 H5 1 1 5 0 109.193 110.549 -1.356 0.026 0.636 C5 C3 #9 H5 1 1 5 0 109.340 110.549 -1.209 0.021 0.636 C3 C4 #10 H6 1 1 5 0 111.057 110.549 0.508 0.004 0.636 C3 C4 #10 H7 1 1 5 0 111.320 110.549 0.771 0.008 0.636 C3 C4 #10 H8 1 1 5 0 110.471 110.549 -0.078 0.000 0.636 H6 C4 #10 H7 5 1 5 0 108.756 108.836 -0.080 0.000 0.516 H6 C4 #10 H8 5 1 5 0 106.617 108.836 -2.219 0.057 0.516 H7 C4 #10 H8 5 1 5 0 108.466 108.836 -0.370 0.002 0.516 C3 C5 #11 H9 1 1 5 0 111.054 110.549 0.505 0.004 0.636 C3 C5 #11 H10 1 1 5 0 111.318 110.549 0.769 0.008 0.636 C3 C5 #11 H11 1 1 5 0 110.475 110.549 -0.074 0.000 0.636 H9 C5 #11 H10 5 1 5 0 108.704 108.836 -0.132 0.000 0.516 H9 C5 #11 H11 5 1 5 0 106.616 108.836 -2.220 0.057 0.516 H10 C5 #11 H11 5 1 5 0 108.520 108.836 -0.316 0.001 0.516 O2 C6 #12 C7 6 1 1 0 108.267 108.133 0.134 0.000 0.992 O2 C6 #12 C8 6 1 1 0 108.257 108.133 0.124 0.000 0.992 O2 C6 #12 H12 6 1 5 0 110.763 108.577 2.186 0.081 0.781 C7 C6 #12 C8 1 1 1 0 110.914 109.608 1.306 0.032 0.851 C7 C6 #12 H12 1 1 5 0 109.025 110.549 -1.524 0.033 0.636 C8 C6 #12 H12 1 1 5 0 109.608 110.549 -0.941 0.012 0.636 C6 C7 #13 H13 1 1 5 0 111.326 110.549 0.777 0.008 0.636 C6 C7 #13 H14 1 1 5 0 111.073 110.549 0.524 0.004 0.636 C6 C7 #13 H15 1 1 5 0 110.500 110.549 -0.049 0.000 0.636 H13 C7 #13 H14 5 1 5 0 108.774 108.836 -0.062 0.000 0.516 H13 C7 #13 H15 5 1 5 0 108.363 108.836 -0.473 0.003 0.516 H14 C7 #13 H15 5 1 5 0 106.649 108.836 -2.187 0.055 0.516 C6 C8 #14 H16 1 1 5 0 111.298 110.549 0.749 0.008 0.636 C6 C8 #14 H17 1 1 5 0 110.636 110.549 0.087 0.000 0.636 C6 C8 #14 H18 1 1 5 0 111.005 110.549 0.456 0.003 0.636 H16 C8 #14 H17 5 1 5 0 108.485 108.836 -0.351 0.001 0.516 H16 C8 #14 H18 5 1 5 0 108.694 108.836 -0.142 0.000 0.516 H17 C8 #14 H18 5 1 5 0 106.565 108.836 -2.271 0.059 0.516 TOTAL ANGLE STRAIN ENERGY = 6.5602 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 P1 #3 O1 72 25 6 0 114.821 2.763 -0.014 -0.025 0.250 O1 P1 #3 S1 6 25 72 0 114.821 2.763 -0.014 -0.025 0.250 S1 P1 #3 O2 72 25 6 0 116.136 4.078 -0.014 -0.036 0.250 O2 P1 #3 S1 6 25 72 0 116.136 4.078 -0.014 -0.036 0.250 S1 P1 #3 N1 72 25 10 0 114.099 -0.525 -0.014 0.005 0.250 N1 P1 #3 S1 10 25 72 0 114.099 -0.525 -0.033 0.011 0.250 O1 P1 #3 O2 6 25 6 0 101.372 2.061 -0.014 -0.022 0.300 O2 P1 #3 O1 6 25 6 0 101.372 2.061 -0.014 -0.022 0.300 O1 P1 #3 N1 6 25 10 0 104.013 1.819 -0.014 -0.020 0.300 N1 P1 #3 O1 10 25 6 0 104.013 1.819 -0.033 -0.045 0.300 O2 P1 #3 N1 6 25 10 0 104.804 2.610 -0.014 -0.028 0.300 N1 P1 #3 O2 10 25 6 0 104.804 2.610 -0.033 -0.064 0.300 P1 O1 #4 C3 25 6 1 0 119.419 3.838 -0.014 -0.070 0.500 C3 O1 #4 P1 1 6 25 0 119.419 3.838 0.005 0.014 0.300 P1 O2 #5 C6 25 6 1 0 119.978 4.397 -0.014 -0.078 0.500 C6 O2 #5 P1 1 6 25 0 119.978 4.397 0.004 0.014 0.300 P1 N1 #6 C1 25 10 3 0 129.883 7.726 -0.033 -0.317 0.500 C1 N1 #6 P1 3 10 25 0 129.883 7.726 -0.015 -0.087 0.300 P1 N1 #6 H1 25 10 28 0 114.353 -8.432 -0.033 0.242 0.350 H1 N1 #6 P1 28 10 25 0 114.353 -8.432 -0.004 0.005 0.050 C1 N1 #6 H1 3 10 28 0 115.410 -4.867 -0.015 0.025 0.137 H1 N1 #6 C1 28 10 3 0 115.410 -4.867 -0.004 0.004 0.066 S2 C1 #7 N1 16 3 10 0 118.511 -4.639 0.008 -0.047 0.500 N1 C1 #7 S2 10 3 16 0 118.511 -4.639 -0.015 0.052 0.300 S2 C1 #7 C2 16 3 1 0 121.051 1.065 0.008 0.011 0.500 C2 C1 #7 S2 1 3 16 0 121.051 1.065 0.013 0.011 0.300 N1 C1 #7 C2 10 3 1 0 120.428 7.693 -0.015 -0.212 0.732 C2 C1 #7 N1 1 3 10 0 120.428 7.693 0.013 0.057 0.223 C1 C2 #8 H2 3 1 5 0 111.412 3.027 0.013 0.016 0.157 H2 C2 #8 C1 5 1 3 0 111.412 3.027 0.002 0.001 0.115 C1 C2 #8 H3 3 1 5 0 109.198 0.813 0.013 0.004 0.157 H3 C2 #8 C1 5 1 3 0 109.198 0.813 0.001 0.000 0.115 C1 C2 #8 H4 3 1 5 0 111.413 3.028 0.013 0.016 0.157 H4 C2 #8 C1 5 1 3 0 111.413 3.028 -0.002 -0.002 0.115 H2 C2 #8 H3 5 1 5 0 108.388 -0.448 0.002 0.000 0.115 H3 C2 #8 H2 5 1 5 0 108.388 -0.448 0.001 0.000 0.115 H2 C2 #8 H4 5 1 5 0 107.476 -1.360 0.002 -0.001 0.115 H4 C2 #8 H2 5 1 5 0 107.476 -1.360 -0.002 0.001 0.115 H3 C2 #8 H4 5 1 5 0 108.868 0.032 0.001 0.000 0.115 H4 C2 #8 H3 5 1 5 0 108.868 0.032 -0.002 0.000 0.115 O1 C3 #9 C4 6 1 1 0 108.263 0.130 0.005 0.001 0.417 C4 C3 #9 O1 1 1 6 0 108.263 0.130 0.014 0.001 0.173 O1 C3 #9 C5 6 1 1 0 108.126 -0.007 0.005 0.000 0.417 C5 C3 #9 O1 1 1 6 0 108.126 -0.007 0.013 0.000 0.173 O1 C3 #9 H5 6 1 5 0 110.790 2.213 0.005 0.011 0.436 H5 C3 #9 O1 5 1 6 0 110.790 2.213 0.002 0.000 0.013 C4 C3 #9 C5 1 1 1 0 111.125 1.517 0.014 0.011 0.206 C5 C3 #9 C4 1 1 1 0 111.125 1.517 0.013 0.011 0.206 C4 C3 #9 H5 1 1 5 0 109.193 -1.356 0.014 -0.011 0.227 H5 C3 #9 C4 5 1 1 0 109.193 -1.356 0.002 -0.001 0.070 C5 C3 #9 H5 1 1 5 0 109.340 -1.209 0.013 -0.009 0.227 H5 C3 #9 C5 5 1 1 0 109.340 -1.209 0.002 -0.001 0.070 C3 C4 #10 H6 1 1 5 0 111.057 0.508 0.014 0.004 0.227 H6 C4 #10 C3 5 1 1 0 111.057 0.508 0.003 0.000 0.070 C3 C4 #10 H7 1 1 5 0 111.320 0.771 0.014 0.006 0.227 H7 C4 #10 C3 5 1 1 0 111.320 0.771 0.001 0.000 0.070 C3 C4 #10 H8 1 1 5 0 110.471 -0.078 0.014 -0.001 0.227 H8 C4 #10 C3 5 1 1 0 110.471 -0.078 0.002 0.000 0.070 H6 C4 #10 H7 5 1 5 0 108.756 -0.080 0.003 0.000 0.115 H7 C4 #10 H6 5 1 5 0 108.756 -0.080 0.001 0.000 0.115 H6 C4 #10 H8 5 1 5 0 106.617 -2.219 0.003 -0.002 0.115 H8 C4 #10 H6 5 1 5 0 106.617 -2.219 0.002 -0.001 0.115 H7 C4 #10 H8 5 1 5 0 108.466 -0.370 0.001 0.000 0.115 H8 C4 #10 H7 5 1 5 0 108.466 -0.370 0.002 0.000 0.115 C3 C5 #11 H9 1 1 5 0 111.054 0.505 0.013 0.004 0.227 H9 C5 #11 C3 5 1 1 0 111.054 0.505 0.003 0.000 0.070 C3 C5 #11 H10 1 1 5 0 111.318 0.769 0.013 0.006 0.227 H10 C5 #11 C3 5 1 1 0 111.318 0.769 0.001 0.000 0.070 C3 C5 #11 H11 1 1 5 0 110.475 -0.074 0.013 -0.001 0.227 H11 C5 #11 C3 5 1 1 0 110.475 -0.074 0.002 0.000 0.070 H9 C5 #11 H10 5 1 5 0 108.704 -0.132 0.003 0.000 0.115 H10 C5 #11 H9 5 1 5 0 108.704 -0.132 0.001 0.000 0.115 H9 C5 #11 H11 5 1 5 0 106.616 -2.220 0.003 -0.002 0.115 H11 C5 #11 H9 5 1 5 0 106.616 -2.220 0.002 -0.001 0.115 H10 C5 #11 H11 5 1 5 0 108.520 -0.316 0.001 0.000 0.115 H11 C5 #11 H10 5 1 5 0 108.520 -0.316 0.002 0.000 0.115 O2 C6 #12 C7 6 1 1 0 108.267 0.134 0.004 0.001 0.417 C7 C6 #12 O2 1 1 6 0 108.267 0.134 0.014 0.001 0.173 O2 C6 #12 C8 6 1 1 0 108.257 0.124 0.004 0.001 0.417 C8 C6 #12 O2 1 1 6 0 108.257 0.124 0.014 0.001 0.173 O2 C6 #12 H12 6 1 5 0 110.763 2.186 0.004 0.010 0.436 H12 C6 #12 O2 5 1 6 0 110.763 2.186 0.002 0.000 0.013 C7 C6 #12 C8 1 1 1 0 110.914 1.306 0.014 0.010 0.206 C8 C6 #12 C7 1 1 1 0 110.914 1.306 0.014 0.009 0.206 C7 C6 #12 H12 1 1 5 0 109.025 -1.524 0.014 -0.012 0.227 H12 C6 #12 C7 5 1 1 0 109.025 -1.524 0.002 -0.001 0.070 C8 C6 #12 H12 1 1 5 0 109.608 -0.941 0.014 -0.008 0.227 H12 C6 #12 C8 5 1 1 0 109.608 -0.941 0.002 0.000 0.070 C6 C7 #13 H13 1 1 5 0 111.326 0.777 0.014 0.006 0.227 H13 C7 #13 C6 5 1 1 0 111.326 0.777 0.001 0.000 0.070 C6 C7 #13 H14 1 1 5 0 111.073 0.524 0.014 0.004 0.227 H14 C7 #13 C6 5 1 1 0 111.073 0.524 0.003 0.000 0.070 C6 C7 #13 H15 1 1 5 0 110.500 -0.049 0.014 0.000 0.227 H15 C7 #13 C6 5 1 1 0 110.500 -0.049 0.002 0.000 0.070 H13 C7 #13 H14 5 1 5 0 108.774 -0.062 0.001 0.000 0.115 H14 C7 #13 H13 5 1 5 0 108.774 -0.062 0.003 0.000 0.115 H13 C7 #13 H15 5 1 5 0 108.363 -0.473 0.001 0.000 0.115 H15 C7 #13 H13 5 1 5 0 108.363 -0.473 0.002 0.000 0.115 H14 C7 #13 H15 5 1 5 0 106.649 -2.187 0.003 -0.002 0.115 H15 C7 #13 H14 5 1 5 0 106.649 -2.187 0.002 -0.001 0.115 C6 C8 #14 H16 1 1 5 0 111.298 0.749 0.014 0.006 0.227 H16 C8 #14 C6 5 1 1 0 111.298 0.749 0.001 0.000 0.070 C6 C8 #14 H17 1 1 5 0 110.636 0.087 0.014 0.001 0.227 H17 C8 #14 C6 5 1 1 0 110.636 0.087 0.002 0.000 0.070 C6 C8 #14 H18 1 1 5 0 111.005 0.456 0.014 0.004 0.227 H18 C8 #14 C6 5 1 1 0 111.005 0.456 0.003 0.000 0.070 H16 C8 #14 H17 5 1 5 0 108.485 -0.351 0.001 0.000 0.115 H17 C8 #14 H16 5 1 5 0 108.485 -0.351 0.002 0.000 0.115 H16 C8 #14 H18 5 1 5 0 108.694 -0.142 0.001 0.000 0.115 H18 C8 #14 H16 5 1 5 0 108.694 -0.142 0.003 0.000 0.115 H17 C8 #14 H18 5 1 5 0 106.565 -2.271 0.002 -0.001 0.115 H18 C8 #14 H17 5 1 5 0 106.565 -2.271 0.003 -0.002 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5975 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 N1 C1 H1 #15 25 10 3 28 -6.590 -0.019 -0.020 P1 N1 H1 C1 #7 25 10 28 3 5.547 -0.013 -0.020 C1 N1 H1 P1 #3 3 10 28 25 -5.595 -0.014 -0.020 S2 C1 N1 C2 #8 16 3 10 1 -0.974 0.003 0.130 S2 C1 C2 N1 #6 16 3 1 10 0.999 0.003 0.130 N1 C1 C2 S2 #2 10 3 1 16 -0.993 0.003 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0379 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 P1 #3 O1 #4 C3 72 25 6 1 0 -66.578 0.019 0.000 0.000 0.650 S1 P1 #3 O2 #5 C6 72 25 6 1 0 -59.827 0.000 0.000 0.000 0.650 S1 P1 #3 N1 #6 C1 72 25 10 3 0 -167.580 0.000 0.000 0.000 0.000 S1 P1 #3 N1 #6 H1 72 25 10 28 0 5.184 0.000 0.000 0.000 0.000 S2 C1 #7 N1 #6 P1 16 3 10 25 0 175.182 0.042 0.000 6.000 0.000 S2 C1 #7 N1 #6 H1 16 3 10 28 0 2.481 0.011 0.000 6.000 0.000 S2 C1 #7 C2 #8 H2 16 3 1 5 0 25.167 0.260 0.000 0.400 0.300 S2 C1 #7 C2 #8 H3 16 3 1 5 0 -94.525 0.583 0.000 0.400 0.300 S2 C1 #7 C2 #8 H4 16 3 1 5 0 145.185 0.318 0.000 0.400 0.300 P1 O1 #4 C3 #9 C4 25 6 1 1 0 -114.348 0.196 0.000 0.000 0.200 P1 O1 #4 C3 #9 C5 25 6 1 1 0 125.164 0.196 0.000 0.000 0.200 P1 O1 #4 C3 #9 H5 25 6 1 5 0 5.360 0.060 0.000 0.000 0.061 P1 O2 #5 C6 #12 C7 25 6 1 1 0 -122.164 0.199 0.000 0.000 0.200 P1 O2 #5 C6 #12 C8 25 6 1 1 0 117.524 0.199 0.000 0.000 0.200 P1 O2 #5 C6 #12 H12 25 6 1 5 0 -2.674 0.061 0.000 0.000 0.061 P1 N1 #6 C1 #7 C2 25 10 3 1 0 -3.688 0.025 0.000 6.000 0.000 O1 P1 #3 O2 #5 C6 6 25 6 1 0 175.028 0.013 0.000 0.000 0.777 O1 P1 #3 N1 #6 C1 6 25 10 3 0 -41.733 0.000 0.000 0.000 0.000 O1 P1 #3 N1 #6 H1 6 25 10 28 0 131.030 0.000 0.000 0.000 0.000 O1 C3 #9 C4 #10 H6 6 1 1 5 0 -57.200 0.255 -0.654 1.072 0.279 O1 C3 #9 C4 #10 H7 6 1 1 5 0 -178.540 0.001 -0.654 1.072 0.279 O1 C3 #9 C4 #10 H8 6 1 1 5 0 60.887 0.332 -0.654 1.072 0.279 O1 C3 #9 C5 #11 H9 6 1 1 5 0 57.940 0.270 -0.654 1.072 0.279 O1 C3 #9 C5 #11 H10 6 1 1 5 0 179.211 0.000 -0.654 1.072 0.279 O1 C3 #9 C5 #11 H11 6 1 1 5 0 -60.147 0.317 -0.654 1.072 0.279 O2 P1 #3 O1 #4 C3 6 25 6 1 0 59.443 0.000 0.000 0.000 0.777 O2 P1 #3 N1 #6 C1 6 25 10 3 0 64.298 0.000 0.000 0.000 0.000 O2 P1 #3 N1 #6 H1 6 25 10 28 0 -122.939 0.000 0.000 0.000 0.000 O2 C6 #12 C7 #13 H13 6 1 1 5 0 -177.901 0.002 -0.654 1.072 0.279 O2 C6 #12 C7 #13 H14 6 1 1 5 0 -56.522 0.241 -0.654 1.072 0.279 O2 C6 #12 C7 #13 H15 6 1 1 5 0 61.633 0.348 -0.654 1.072 0.279 O2 C6 #12 C8 #14 H16 6 1 1 5 0 179.126 0.000 -0.654 1.072 0.279 O2 C6 #12 C8 #14 H17 6 1 1 5 0 -60.181 0.317 -0.654 1.072 0.279 O2 C6 #12 C8 #14 H18 6 1 1 5 0 57.915 0.270 -0.654 1.072 0.279 N1 P1 #3 O1 #4 C3 10 25 6 1 0 168.034 0.062 0.000 0.000 0.650 N1 P1 #3 O2 #5 C6 10 25 6 1 0 67.051 0.022 0.000 0.000 0.650 N1 C1 #7 C2 #8 H2 10 3 1 5 0 -155.992 0.127 -0.412 0.693 0.087 N1 C1 #7 C2 #8 H3 10 3 1 5 0 84.316 0.491 -0.412 0.693 0.087 N1 C1 #7 C2 #8 H4 10 3 1 5 0 -35.974 -0.103 -0.412 0.693 0.087 C2 C1 #7 N1 #6 H1 1 3 10 28 0 -176.389 0.035 -0.294 5.805 1.342 C4 C3 #9 C5 #11 H9 1 1 1 5 0 -60.744 -0.004 0.639 -0.630 0.264 C4 C3 #9 C5 #11 H10 1 1 1 5 0 60.528 -0.001 0.639 -0.630 0.264 C4 C3 #9 C5 #11 H11 1 1 1 5 0 -178.830 0.000 0.639 -0.630 0.264 C5 C3 #9 C4 #10 H6 1 1 1 5 0 61.401 -0.013 0.639 -0.630 0.264 C5 C3 #9 C4 #10 H7 1 1 1 5 0 -59.939 0.008 0.639 -0.630 0.264 C5 C3 #9 C4 #10 H8 1 1 1 5 0 179.488 0.000 0.639 -0.630 0.264 C7 C6 #12 C8 #14 H16 1 1 1 5 0 60.480 0.000 0.639 -0.630 0.264 C7 C6 #12 C8 #14 H17 1 1 1 5 0 -178.826 0.000 0.639 -0.630 0.264 C7 C6 #12 C8 #14 H18 1 1 1 5 0 -60.730 -0.004 0.639 -0.630 0.264 C8 C6 #12 C7 #13 H13 1 1 1 5 0 -59.261 0.017 0.639 -0.630 0.264 C8 C6 #12 C7 #13 H14 1 1 1 5 0 62.118 -0.022 0.639 -0.630 0.264 C8 C6 #12 C7 #13 H15 1 1 1 5 0 -179.727 0.000 0.639 -0.630 0.264 H5 C3 #9 C4 #10 H6 5 1 1 5 0 -177.906 -0.001 0.284 -1.386 0.314 H5 C3 #9 C4 #10 H7 5 1 1 5 0 60.753 -0.844 0.284 -1.386 0.314 H5 C3 #9 C4 #10 H8 5 1 1 5 0 -59.819 -0.822 0.284 -1.386 0.314 H5 C3 #9 C5 #11 H9 5 1 1 5 0 178.651 0.000 0.284 -1.386 0.314 H5 C3 #9 C5 #11 H10 5 1 1 5 0 -60.077 -0.828 0.284 -1.386 0.314 H5 C3 #9 C5 #11 H11 5 1 1 5 0 60.565 -0.839 0.284 -1.386 0.314 H12 C6 #12 C7 #13 H13 5 1 1 5 0 61.522 -0.861 0.284 -1.386 0.314 H12 C6 #12 C7 #13 H14 5 1 1 5 0 -177.099 -0.002 0.284 -1.386 0.314 H12 C6 #12 C7 #13 H15 5 1 1 5 0 -58.944 -0.802 0.284 -1.386 0.314 H12 C6 #12 C8 #14 H16 5 1 1 5 0 -59.957 -0.826 0.284 -1.386 0.314 H12 C6 #12 C8 #14 H17 5 1 1 5 0 60.737 -0.843 0.284 -1.386 0.314 H12 C6 #12 C8 #14 H18 5 1 1 5 0 178.833 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -1.5180 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -138.151 8.593 38.001 -29.408 -145.226 -1.518 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 5.547 -0.147 0.029 -0.175 15.269 4.680 0.268 P1 #3 S2 #2 4.248 -0.210 0.259 -0.469 -32.497 4.315 0.212 O1 #4 S2 #2 4.691 -0.080 0.030 -0.111 14.672 4.273 0.102 O2 #5 S2 #2 4.847 -0.070 0.020 -0.089 14.204 4.273 0.102 C1 #7 S1 #1 4.352 -0.119 0.139 -0.258 -14.522 4.407 0.119 C1 #7 O1 #4 3.123 0.239 0.719 -0.480 -16.397 3.799 0.067 C1 #7 O2 #5 3.300 0.046 0.382 -0.336 -15.532 3.799 0.067 C2 #8 S1 #1 5.072 -0.073 0.018 -0.091 -2.679 4.393 0.117 C2 #8 P1 #3 3.196 0.362 1.230 -0.868 6.908 3.842 0.131 C2 #8 O1 #4 2.975 0.508 1.139 -0.632 -3.691 3.771 0.068 C2 #8 O2 #5 3.309 0.024 0.342 -0.318 -3.324 3.771 0.068 C3 #9 S1 #1 3.559 0.552 1.469 -0.916 -13.086 4.393 0.117 C3 #9 O2 #5 2.997 0.451 1.054 -0.603 -12.615 3.771 0.068 C3 #9 N1 #6 3.944 -0.070 0.063 -0.133 -11.976 3.914 0.070 C3 #9 C1 #7 4.466 -0.047 0.014 -0.062 7.803 3.961 0.068 C3 #9 C2 #8 4.050 -0.066 0.047 -0.113 1.384 3.938 0.068 C4 #10 S1 #1 4.907 -0.085 0.028 -0.113 0.000 4.393 0.117 C4 #10 P1 #3 3.605 -0.105 0.292 -0.397 0.000 3.842 0.131 C4 #10 O2 #5 3.432 -0.031 0.220 -0.251 0.000 3.771 0.068 C4 #10 C2 #8 3.932 -0.068 0.069 -0.137 0.000 3.938 0.068 C5 #11 S1 #1 4.143 -0.098 0.245 -0.342 0.000 4.393 0.117 C5 #11 P1 #3 3.694 -0.123 0.215 -0.338 0.000 3.842 0.131 C6 #12 S1 #1 3.535 0.628 1.586 -0.959 -13.176 4.393 0.117 C6 #12 S2 #2 5.167 -0.066 0.013 -0.079 -6.772 4.372 0.118 C6 #12 O1 #4 3.861 -0.066 0.050 -0.116 -9.827 3.771 0.068 C6 #12 N1 #6 3.193 0.291 0.815 -0.524 -14.752 3.914 0.070 C6 #12 C1 #7 3.894 -0.067 0.084 -0.152 8.936 3.961 0.068 C6 #12 C2 #8 4.148 -0.062 0.035 -0.096 1.351 3.938 0.068 C6 #12 C3 #9 4.379 -0.051 0.017 -0.068 5.878 3.938 0.068 C7 #13 S1 #1 4.926 -0.084 0.026 -0.110 0.000 4.393 0.117 C7 #13 S2 #2 4.994 -0.078 0.021 -0.099 0.000 4.372 0.118 C7 #13 P1 #3 3.678 -0.121 0.228 -0.348 0.000 3.842 0.131 C7 #13 N1 #6 3.724 -0.062 0.131 -0.193 0.000 3.914 0.070 C7 #13 C1 #7 3.928 -0.068 0.075 -0.143 0.000 3.961 0.068 C7 #13 C2 #8 3.954 -0.068 0.064 -0.132 0.000 3.938 0.068 C8 #14 S1 #1 4.026 -0.064 0.348 -0.413 0.000 4.393 0.117 C8 #14 P1 #3 3.639 -0.113 0.260 -0.373 0.000 3.842 0.131 H1 #15 S1 #1 3.012 -0.027 0.019 -0.045 -20.382 2.924 0.028 H1 #15 S2 #2 2.646 -0.012 0.092 -0.104 -12.988 2.912 0.028 H1 #15 C2 #8 3.374 -0.032 0.023 -0.054 1.642 3.276 0.033 H2 #16 S2 #2 2.848 1.696 2.571 -0.875 0.000 4.159 0.038 H2 #16 N1 #6 3.360 -0.025 0.062 -0.087 0.000 3.563 0.030 H3 #17 S2 #2 3.286 0.278 0.628 -0.350 0.000 4.159 0.038 H3 #17 P1 #3 3.442 -0.061 0.062 -0.123 0.000 3.449 0.061 H3 #17 O1 #4 2.716 0.143 0.406 -0.263 0.000 3.325 0.035 H3 #17 N1 #6 2.950 0.091 0.294 -0.203 0.000 3.563 0.030 H3 #17 C3 #9 3.709 -0.027 0.019 -0.046 0.000 3.599 0.028 H3 #17 C4 #10 3.569 -0.028 0.031 -0.059 0.000 3.599 0.028 H4 #18 S2 #2 3.624 0.022 0.208 -0.186 0.000 4.159 0.038 H4 #18 P1 #3 2.877 0.156 0.550 -0.394 0.000 3.449 0.061 H4 #18 O1 #4 2.722 0.137 0.396 -0.259 0.000 3.325 0.035 H4 #18 O2 #5 2.526 0.463 0.882 -0.419 0.000 3.325 0.035 H4 #18 N1 #6 2.680 0.447 0.823 -0.376 0.000 3.563 0.030 H4 #18 C3 #9 3.551 -0.028 0.033 -0.061 0.000 3.599 0.028 H4 #18 C4 #10 3.286 -0.014 0.088 -0.102 0.000 3.599 0.028 H4 #18 C6 #12 3.413 -0.025 0.055 -0.079 0.000 3.599 0.028 H4 #18 C7 #13 3.220 -0.004 0.112 -0.116 0.000 3.599 0.028 H5 #19 S1 #1 3.179 0.485 0.927 -0.442 0.000 4.182 0.037 H5 #19 P1 #3 2.635 0.732 1.425 -0.693 0.000 3.449 0.061 H5 #19 O2 #5 2.739 0.121 0.370 -0.249 0.000 3.325 0.035 H6 #20 O1 #4 2.636 0.244 0.562 -0.318 0.000 3.325 0.035 H6 #20 C2 #8 3.636 -0.028 0.025 -0.053 0.000 3.599 0.028 H6 #20 C5 #11 2.782 0.287 0.585 -0.298 0.000 3.599 0.028 H6 #20 H3 #17 3.034 -0.021 0.016 -0.037 0.000 2.970 0.022 H6 #20 H5 #19 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H7 #21 O1 #4 3.349 -0.035 0.032 -0.067 0.000 3.325 0.035 H7 #21 C5 #11 2.774 0.300 0.603 -0.304 0.000 3.599 0.028 H7 #21 H5 #19 2.505 0.042 0.172 -0.130 0.000 2.970 0.022 H8 #22 P1 #3 3.479 -0.060 0.054 -0.115 0.000 3.449 0.061 H8 #22 O1 #4 2.656 0.215 0.518 -0.303 0.000 3.325 0.035 H8 #22 O2 #5 2.855 0.039 0.229 -0.190 0.000 3.325 0.035 H8 #22 C2 #8 3.547 -0.028 0.034 -0.062 0.000 3.599 0.028 H8 #22 C5 #11 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H8 #22 H4 #18 2.682 -0.007 0.077 -0.084 0.000 2.970 0.022 H8 #22 H5 #19 2.487 0.051 0.187 -0.137 0.000 2.970 0.022 H9 #23 O1 #4 2.639 0.240 0.556 -0.316 0.000 3.325 0.035 H9 #23 C4 #10 2.777 0.295 0.597 -0.301 0.000 3.599 0.028 H9 #23 H5 #19 3.069 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #23 H6 #20 2.600 0.009 0.112 -0.103 0.000 2.970 0.022 H9 #23 H7 #21 3.141 -0.019 0.010 -0.030 0.000 2.970 0.022 H10 #24 O1 #4 3.347 -0.035 0.032 -0.068 0.000 3.325 0.035 H10 #24 C4 #10 2.779 0.293 0.593 -0.300 0.000 3.599 0.028 H10 #24 H5 #19 2.503 0.043 0.174 -0.131 0.000 2.970 0.022 H10 #24 H7 #21 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H11 #25 S1 #1 3.597 0.039 0.239 -0.200 0.000 4.182 0.037 H11 #25 P1 #3 3.632 -0.055 0.031 -0.086 0.000 3.449 0.061 H11 #25 O1 #4 2.647 0.227 0.537 -0.310 0.000 3.325 0.035 H11 #25 C4 #10 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H11 #25 H5 #19 2.494 0.047 0.182 -0.134 0.000 2.970 0.022 H12 #26 S1 #1 3.169 0.507 0.959 -0.451 0.000 4.182 0.037 H12 #26 P1 #3 2.645 0.695 1.371 -0.676 0.000 3.449 0.061 H12 #26 N1 #6 2.907 0.123 0.346 -0.223 0.000 3.563 0.030 H12 #26 C1 #7 3.798 -0.026 0.016 -0.041 0.000 3.633 0.027 H13 #27 O2 #5 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035 H13 #27 C8 #14 2.765 0.314 0.624 -0.310 0.000 3.599 0.028 H13 #27 H12 #26 2.508 0.041 0.170 -0.130 0.000 2.970 0.022 H14 #28 O2 #5 2.631 0.251 0.573 -0.322 0.000 3.325 0.035 H14 #28 C8 #14 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H14 #28 H4 #18 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022 H14 #28 H12 #26 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H15 #29 S2 #2 4.005 -0.036 0.061 -0.097 0.000 4.159 0.038 H15 #29 P1 #3 3.605 -0.056 0.034 -0.091 0.000 3.449 0.061 H15 #29 O2 #5 2.662 0.206 0.505 -0.299 0.000 3.325 0.035 H15 #29 N1 #6 3.186 -0.004 0.120 -0.123 0.000 3.563 0.030 H15 #29 C1 #7 3.103 0.037 0.190 -0.153 0.000 3.633 0.027 H15 #29 C2 #8 3.207 -0.001 0.118 -0.119 0.000 3.599 0.028 H15 #29 C8 #14 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H15 #29 H4 #18 2.703 -0.010 0.070 -0.080 0.000 2.970 0.022 H15 #29 H12 #26 2.479 0.055 0.194 -0.140 0.000 2.970 0.022 H16 #30 O2 #5 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035 H16 #30 C7 #13 2.774 0.299 0.602 -0.303 0.000 3.599 0.028 H16 #30 H12 #26 2.506 0.041 0.172 -0.130 0.000 2.970 0.022 H16 #30 H13 #27 2.582 0.014 0.121 -0.107 0.000 2.970 0.022 H17 #31 S1 #1 3.429 0.140 0.412 -0.272 0.000 4.182 0.037 H17 #31 P1 #3 3.531 -0.059 0.045 -0.104 0.000 3.449 0.061 H17 #31 O2 #5 2.653 0.220 0.526 -0.306 0.000 3.325 0.035 H17 #31 C7 #13 3.463 -0.026 0.046 -0.072 0.000 3.599 0.028 H17 #31 H12 #26 2.502 0.043 0.175 -0.132 0.000 2.970 0.022 H18 #32 O2 #5 2.641 0.237 0.552 -0.315 0.000 3.325 0.035 H18 #32 C7 #13 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H18 #32 H12 #26 3.071 -0.021 0.014 -0.035 0.000 2.970 0.022 H18 #32 H13 #27 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022 H18 #32 H14 #28 2.601 0.009 0.111 -0.102 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BENZOYLFORMIC ACID THIOSEMICARBAZONE 981051420 New Structure Name/Conformational Index: SEGFIT RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C O1 #2 O2CM O2 #3 O2CM N1 #4 N=C N2 #5 NC=S N3 #6 NC=S C1 #7 C=SN C2 #8 C=N C3 #9 CO2M C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB H1 #16 HNCS H2 #17 HNCS H3 #18 HNCS H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 O1 #2 32 O2 #3 32 N1 #4 9 N2 #5 10 N3 #6 10 C1 #7 3 C2 #8 3 C3 #9 41 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 H1 #16 28 H2 #17 28 H3 #18 28 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 -0.500 O2 #3 -0.500 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 O1 #2 -0.900 O2 #3 -0.900 N1 #4 -0.512 N2 #5 -0.368 N3 #6 -0.800 C1 #7 0.500 C2 #8 0.217 C3 #9 0.947 C4 #10 0.086 C5 #11 -0.150 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 C9 #15 -0.150 H1 #16 0.370 H2 #17 0.370 H3 #18 0.370 H4 #19 0.150 H5 #20 0.150 H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 80.75244 Bond Stretching 3.43229 Angle Bending 6.75134 Out-of-Plane Bending -0.79796 Stretch-Bend 1.18140 Bond Torsion Rotatable Bonds 10.50170 Ring Bonds 0.07055 Total Torsion 10.57225 Nonbonded vdW Repulsion 47.72814 vdW Attraction -23.84538 Net vdW 23.88277 Electrostatic 35.73035 RMS gradient = 2.86E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #7 16 3 0 1.660 1.665 -0.005 0.009 4.735 O1 #2 C3 #9 32 41 0 1.272 1.261 0.011 0.078 9.756 O2 #3 C3 #9 32 41 0 1.272 1.261 0.011 0.086 9.756 N1 #4 N2 #5 9 10 0 1.368 1.347 0.021 0.136 4.480 N1 #4 C2 #8 9 3 0 1.310 1.290 0.020 0.292 10.077 N2 #5 C1 #7 10 3 0 1.368 1.369 -0.001 0.000 5.829 N2 #5 H1 #16 10 28 0 1.013 1.015 -0.002 0.002 6.663 N3 #6 C1 #7 10 3 0 1.357 1.369 -0.012 0.066 5.829 N3 #6 H2 #17 10 28 0 1.021 1.015 0.006 0.016 6.663 N3 #6 H3 #18 10 28 0 1.006 1.015 -0.009 0.038 6.663 C2 #8 C3 #9 3 41 0 1.550 1.482 0.068 1.257 4.286 C2 #8 C4 #10 3 37 1 1.487 1.457 0.030 0.276 4.488 C4 #10 C5 #11 37 37 0 1.400 1.374 0.026 0.249 5.573 C4 #10 C9 #15 37 37 0 1.396 1.374 0.022 0.187 5.573 C5 #11 C6 #12 37 37 0 1.395 1.374 0.021 0.169 5.573 C5 #11 H4 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #12 C7 #13 37 37 0 1.396 1.374 0.022 0.187 5.573 C6 #12 H5 #20 37 5 0 1.086 1.084 0.002 0.002 5.306 C7 #13 C8 #14 37 37 0 1.397 1.374 0.023 0.195 5.573 C7 #13 H6 #21 37 5 0 1.086 1.084 0.002 0.002 5.306 C8 #14 C9 #15 37 37 0 1.395 1.374 0.021 0.176 5.573 C8 #14 H7 #22 37 5 0 1.086 1.084 0.002 0.002 5.306 C9 #15 H8 #23 37 5 0 1.088 1.084 0.004 0.005 5.306 TOTAL BOND STRAIN ENERGY = 3.4323 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #4 C2 10 9 3 0 119.551 109.548 10.003 2.785 1.365 N1 N2 #5 C1 9 10 3 0 119.705 116.443 3.262 0.268 1.174 N1 N2 #5 H1 9 10 28 0 119.901 114.501 5.400 0.462 0.751 C1 N2 #5 H1 3 10 28 0 119.313 120.277 -0.964 0.012 0.575 C1 N3 #6 H2 3 10 28 0 113.349 120.277 -6.928 0.634 0.575 C1 N3 #6 H3 3 10 28 0 121.238 120.277 0.961 0.012 0.575 H2 N3 #6 H3 28 10 28 0 119.994 115.630 4.364 0.176 0.435 S1 C1 #7 N2 16 3 10 0 122.998 123.150 -0.152 0.001 1.005 S1 C1 #7 N3 16 3 10 0 122.364 123.150 -0.786 0.014 1.005 N2 C1 #7 N3 10 3 10 0 114.636 114.923 -0.287 0.003 1.612 N1 C2 #8 C3 9 3 41 0 115.887 112.513 3.374 0.271 1.114 N1 C2 #8 C4 9 3 37 1 124.243 119.569 4.674 0.462 0.997 C3 C2 #8 C4 41 3 37 1 119.870 119.565 0.305 0.002 0.864 O1 C3 #9 O2 32 41 32 0 126.633 130.600 -3.967 0.419 1.181 O1 C3 #9 C2 32 41 3 0 117.568 114.810 2.758 0.198 1.210 O2 C3 #9 C2 32 41 3 0 115.796 114.810 0.986 0.026 1.210 C2 C4 #10 C5 3 37 37 1 119.638 114.475 5.163 0.450 0.798 C2 C4 #10 C9 3 37 37 1 119.992 114.475 5.517 0.512 0.798 C5 C4 #10 C9 37 37 37 0 120.361 119.977 0.384 0.002 0.669 C4 C5 #11 C6 37 37 37 0 119.772 119.977 -0.205 0.001 0.669 C4 C5 #11 H4 37 37 5 0 119.865 120.571 -0.706 0.006 0.563 C6 C5 #11 H4 37 37 5 0 120.360 120.571 -0.211 0.001 0.563 C5 C6 #12 C7 37 37 37 0 119.921 119.977 -0.056 0.000 0.669 C5 C6 #12 H5 37 37 5 0 119.875 120.571 -0.696 0.006 0.563 C7 C6 #12 H5 37 37 5 0 120.201 120.571 -0.370 0.002 0.563 C6 C7 #13 C8 37 37 37 0 120.197 119.977 0.220 0.001 0.669 C6 C7 #13 H6 37 37 5 0 119.954 120.571 -0.617 0.005 0.563 C8 C7 #13 H6 37 37 5 0 119.843 120.571 -0.728 0.007 0.563 C7 C8 #14 C9 37 37 37 0 120.069 119.977 0.092 0.000 0.669 C7 C8 #14 H7 37 37 5 0 120.284 120.571 -0.287 0.001 0.563 C9 C8 #14 H7 37 37 5 0 119.641 120.571 -0.930 0.011 0.563 C4 C9 #15 C8 37 37 37 0 119.675 119.977 -0.302 0.001 0.669 C4 C9 #15 H8 37 37 5 0 120.006 120.571 -0.565 0.004 0.563 C8 C9 #15 H8 37 37 5 0 120.306 120.571 -0.265 0.001 0.563 TOTAL ANGLE STRAIN ENERGY = 6.7513 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #4 C2 10 9 3 0 119.551 10.003 0.021 0.158 0.300 C2 N1 #4 N2 3 9 10 0 119.551 10.003 0.020 0.154 0.300 N1 N2 #5 C1 9 10 3 0 119.705 3.262 0.021 0.052 0.300 C1 N2 #5 N1 3 10 9 0 119.705 3.262 -0.001 -0.002 0.300 N1 N2 #5 H1 9 10 28 0 119.901 5.400 0.021 0.085 0.300 H1 N2 #5 N1 28 10 9 0 119.901 5.400 -0.002 -0.002 0.100 C1 N2 #5 H1 3 10 28 0 119.313 -0.964 -0.001 0.000 0.137 H1 N2 #5 C1 28 10 3 0 119.313 -0.964 -0.002 0.000 0.066 C1 N3 #6 H2 3 10 28 0 113.349 -6.928 -0.012 0.029 0.137 H2 N3 #6 C1 28 10 3 0 113.349 -6.928 0.006 -0.007 0.066 C1 N3 #6 H3 3 10 28 0 121.238 0.961 -0.012 -0.004 0.137 H3 N3 #6 C1 28 10 3 0 121.238 0.961 -0.009 -0.001 0.066 H2 N3 #6 H3 28 10 28 0 119.994 4.364 0.006 0.005 0.081 H3 N3 #6 H2 28 10 28 0 119.994 4.364 -0.009 -0.008 0.081 S1 C1 #7 N2 16 3 10 0 122.998 -0.152 -0.005 0.001 0.500 N2 C1 #7 S1 10 3 16 0 122.998 -0.152 -0.001 0.000 0.300 S1 C1 #7 N3 16 3 10 0 122.364 -0.786 -0.005 0.005 0.500 N3 C1 #7 S1 10 3 16 0 122.364 -0.786 -0.012 0.007 0.300 N2 C1 #7 N3 10 3 10 0 114.636 -0.287 -0.001 0.001 1.050 N3 C1 #7 N2 10 3 10 0 114.636 -0.287 -0.012 0.009 1.050 N1 C2 #8 C3 9 3 41 0 115.887 3.374 0.020 0.052 0.300 C3 C2 #8 N1 41 3 9 0 115.887 3.374 0.068 0.174 0.300 N1 C2 #8 C4 9 3 37 2 124.243 4.674 0.020 0.072 0.300 C4 C2 #8 N1 37 3 9 2 124.243 4.674 0.030 0.106 0.300 C3 C2 #8 C4 41 3 37 1 119.870 0.305 0.068 0.016 0.300 C4 C2 #8 C3 37 3 41 1 119.870 0.305 0.030 0.007 0.300 O1 C3 #9 O2 32 41 32 0 126.633 -3.967 0.011 -0.069 0.652 O2 C3 #9 O1 32 41 32 0 126.633 -3.967 0.011 -0.073 0.652 O1 C3 #9 C2 32 41 3 0 117.568 2.758 0.011 0.022 0.300 C2 C3 #9 O1 3 41 32 0 117.568 2.758 0.068 0.142 0.300 O2 C3 #9 C2 32 41 3 0 115.796 0.986 0.011 0.008 0.300 C2 C3 #9 O2 3 41 32 0 115.796 0.986 0.068 0.051 0.300 C2 C4 #10 C5 3 37 37 1 119.638 5.163 0.030 0.070 0.179 C5 C4 #10 C2 37 37 3 1 119.638 5.163 0.026 0.072 0.217 C2 C4 #10 C9 3 37 37 1 119.992 5.517 0.030 0.075 0.179 C9 C4 #10 C2 37 37 3 1 119.992 5.517 0.022 0.066 0.217 C5 C4 #10 C9 37 37 37 0 120.361 0.384 0.026 -0.010 -0.411 C9 C4 #10 C5 37 37 37 0 120.361 0.384 0.022 -0.009 -0.411 C4 C5 #11 C6 37 37 37 0 119.772 -0.205 0.026 0.005 -0.411 C6 C5 #11 C4 37 37 37 0 119.772 -0.205 0.021 0.004 -0.411 C4 C5 #11 H4 37 37 5 0 119.865 -0.706 0.026 -0.011 0.250 H4 C5 #11 C4 5 37 37 0 119.865 -0.706 0.003 -0.002 0.279 C6 C5 #11 H4 37 37 5 0 120.360 -0.211 0.021 -0.003 0.250 H4 C5 #11 C6 5 37 37 0 120.360 -0.211 0.003 -0.001 0.279 C5 C6 #12 C7 37 37 37 0 119.921 -0.056 0.021 0.001 -0.411 C7 C6 #12 C5 37 37 37 0 119.921 -0.056 0.022 0.001 -0.411 C5 C6 #12 H5 37 37 5 0 119.875 -0.696 0.021 -0.009 0.250 H5 C6 #12 C5 5 37 37 0 119.875 -0.696 0.002 -0.001 0.279 C7 C6 #12 H5 37 37 5 0 120.201 -0.370 0.022 -0.005 0.250 H5 C6 #12 C7 5 37 37 0 120.201 -0.370 0.002 -0.001 0.279 C6 C7 #13 C8 37 37 37 0 120.197 0.220 0.022 -0.005 -0.411 C8 C7 #13 C6 37 37 37 0 120.197 0.220 0.023 -0.005 -0.411 C6 C7 #13 H6 37 37 5 0 119.954 -0.617 0.022 -0.009 0.250 H6 C7 #13 C6 5 37 37 0 119.954 -0.617 0.002 -0.001 0.279 C8 C7 #13 H6 37 37 5 0 119.843 -0.728 0.023 -0.010 0.250 H6 C7 #13 C8 5 37 37 0 119.843 -0.728 0.002 -0.001 0.279 C7 C8 #14 C9 37 37 37 0 120.069 0.092 0.023 -0.002 -0.411 C9 C8 #14 C7 37 37 37 0 120.069 0.092 0.021 -0.002 -0.411 C7 C8 #14 H7 37 37 5 0 120.284 -0.287 0.023 -0.004 0.250 H7 C8 #14 C7 5 37 37 0 120.284 -0.287 0.002 0.000 0.279 C9 C8 #14 H7 37 37 5 0 119.641 -0.930 0.021 -0.013 0.250 H7 C8 #14 C9 5 37 37 0 119.641 -0.930 0.002 -0.001 0.279 C4 C9 #15 C8 37 37 37 0 119.675 -0.302 0.022 0.007 -0.411 C8 C9 #15 C4 37 37 37 0 119.675 -0.302 0.021 0.007 -0.411 C4 C9 #15 H8 37 37 5 0 120.006 -0.565 0.022 -0.008 0.250 H8 C9 #15 C4 5 37 37 0 120.006 -0.565 0.004 -0.001 0.279 C8 C9 #15 H8 37 37 5 0 120.306 -0.265 0.021 -0.004 0.250 H8 C9 #15 C8 5 37 37 0 120.306 -0.265 0.004 -0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1814 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 C1 H1 #16 9 10 3 28 -10.355 -0.047 -0.020 N1 N2 H1 C1 #7 9 10 28 3 10.376 -0.047 -0.020 C1 N2 H1 N1 #4 3 10 28 9 -10.315 -0.047 -0.020 C1 N3 H2 H3 #18 3 10 28 28 -22.029 -0.202 -0.019 C1 N3 H3 H2 #17 3 10 28 28 23.750 -0.235 -0.019 H2 N3 H3 C1 #7 28 10 28 3 -23.429 -0.229 -0.019 S1 C1 N2 N3 #6 16 3 10 10 0.338 0.000 0.130 S1 C1 N3 N2 #5 16 3 10 10 -0.336 0.000 0.130 N2 C1 N3 S1 #1 10 3 10 16 0.312 0.000 0.130 N1 C2 C3 C4 #10 9 3 41 37 -0.197 0.000 0.130 N1 C2 C4 C3 #9 9 3 37 41 0.214 0.000 0.130 C3 C2 C4 N1 #4 41 3 37 9 -0.204 0.000 0.130 O1 C3 O2 C2 #8 32 41 32 3 0.529 0.001 0.180 O1 C3 C2 O2 #3 32 41 3 32 -0.479 0.001 0.180 O2 C3 C2 O1 #2 32 41 3 32 0.472 0.001 0.180 C2 C4 C5 C9 #15 3 37 37 37 -0.937 0.001 0.027 C2 C4 C9 C5 #11 3 37 37 37 0.941 0.001 0.027 C5 C4 C9 C2 #8 37 37 37 3 -0.944 0.001 0.027 C4 C5 C6 H4 #19 37 37 37 5 -0.438 0.000 0.015 C4 C5 H4 C6 #12 37 37 5 37 0.438 0.000 0.015 C6 C5 H4 C4 #10 37 37 5 37 -0.440 0.000 0.015 C5 C6 C7 H5 #20 37 37 37 5 -0.524 0.000 0.015 C5 C6 H5 C7 #13 37 37 5 37 0.524 0.000 0.015 C7 C6 H5 C5 #11 37 37 5 37 -0.526 0.000 0.015 C6 C7 C8 H6 #21 37 37 37 5 -0.780 0.000 0.015 C6 C7 H6 C8 #14 37 37 5 37 0.778 0.000 0.015 C8 C7 H6 C6 #12 37 37 5 37 -0.777 0.000 0.015 C7 C8 C9 H7 #22 37 37 37 5 -0.745 0.000 0.015 C7 C8 H7 C9 #15 37 37 5 37 0.747 0.000 0.015 C9 C8 H7 C7 #13 37 37 5 37 -0.742 0.000 0.015 C4 C9 C8 H8 #23 37 37 37 5 1.128 0.000 0.015 C4 C9 H8 C8 #14 37 37 5 37 -1.132 0.000 0.015 C8 C9 H8 C4 #10 37 37 5 37 1.135 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.7980 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #7 N2 #5 N1 16 3 10 9 0 172.455 0.103 0.000 6.000 0.000 S1 C1 #7 N2 #5 H1 16 3 10 28 0 4.351 0.035 0.000 6.000 0.000 S1 C1 #7 N3 #6 H2 16 3 10 28 0 -167.778 0.269 0.000 6.000 0.000 S1 C1 #7 N3 #6 H3 16 3 10 28 0 -13.797 0.341 0.000 6.000 0.000 O1 C3 #9 C2 #8 N1 32 41 3 9 0 -2.139 0.003 0.000 1.800 0.000 O1 C3 #9 C2 #8 C4 32 41 3 37 2 178.088 0.002 0.000 1.800 0.000 O2 C3 #9 C2 #8 N1 32 41 3 9 0 178.393 0.001 0.000 1.800 0.000 O2 C3 #9 C2 #8 C4 32 41 3 37 2 -1.380 0.001 0.000 1.800 0.000 N1 N2 #5 C1 #7 N3 9 10 3 10 0 -7.917 0.114 0.000 6.000 0.000 N1 C2 #8 C4 #10 C5 9 3 37 37 1 -58.690 1.825 0.000 2.500 0.000 N1 C2 #8 C4 #10 C9 9 3 37 37 1 120.228 1.866 0.000 2.500 0.000 N2 N1 #4 C2 #8 C3 10 9 3 41 0 174.617 0.141 0.000 16.000 0.000 N2 N1 #4 C2 #8 C4 10 9 3 37 0 -5.621 0.154 0.000 16.000 0.000 N2 C1 #7 N3 #6 H2 10 3 10 28 0 12.591 1.322 0.000 3.495 1.291 N2 C1 #7 N3 #6 H3 10 3 10 28 0 166.572 0.342 0.000 3.495 1.291 N3 C1 #7 N2 #5 H1 10 3 10 28 0 -176.021 0.031 0.000 3.495 1.291 C1 N2 #5 N1 #4 C2 3 10 9 3 0 -179.632 0.000 0.000 6.000 0.000 C2 N1 #4 N2 #5 H1 3 9 10 28 0 -11.599 0.243 0.000 6.000 0.000 C2 C4 #10 C5 #11 C6 3 37 37 37 0 178.199 0.007 0.000 7.000 0.000 C2 C4 #10 C5 #11 H4 3 37 37 5 0 -2.306 0.011 0.000 7.000 0.000 C2 C4 #10 C9 #15 C8 3 37 37 37 0 -178.323 0.006 0.000 7.000 0.000 C2 C4 #10 C9 #15 H8 3 37 37 5 0 2.980 0.019 0.000 7.000 0.000 C3 C2 #8 C4 #10 C5 41 3 37 37 1 121.063 1.834 0.000 2.500 0.000 C3 C2 #8 C4 #10 C9 41 3 37 37 1 -60.019 1.876 0.000 2.500 0.000 C4 C5 #11 C6 #12 C7 37 37 37 37 0 0.281 0.000 0.000 7.000 0.000 C4 C5 #11 C6 #12 H5 37 37 37 5 0 179.677 0.000 0.000 7.000 0.000 C4 C9 #15 C8 #14 C7 37 37 37 37 0 -0.028 0.000 0.000 7.000 0.000 C4 C9 #15 C8 #14 H7 37 37 37 5 0 -179.171 0.001 0.000 7.000 0.000 C5 C4 #10 C9 #15 C8 37 37 37 37 0 0.587 0.001 0.000 7.000 0.000 C5 C4 #10 C9 #15 H8 37 37 37 5 0 -178.110 0.008 0.000 7.000 0.000 C5 C6 #12 C7 #13 C8 37 37 37 37 0 0.275 0.000 0.000 7.000 0.000 C5 C6 #12 C7 #13 H6 37 37 37 5 0 179.375 0.001 0.000 7.000 0.000 C6 C5 #11 C4 #10 C9 37 37 37 37 0 -0.715 0.001 0.000 7.000 0.000 C6 C7 #13 C8 #14 C9 37 37 37 37 0 -0.403 0.000 0.000 7.000 0.000 C6 C7 #13 C8 #14 H7 37 37 37 5 0 178.734 0.003 0.000 7.000 0.000 C7 C6 #12 C5 #11 H4 37 37 37 5 0 -179.211 0.001 0.000 7.000 0.000 C7 C8 #14 C9 #15 H8 37 37 37 5 0 178.666 0.004 0.000 7.000 0.000 C8 C7 #13 C6 #12 H5 37 37 37 5 0 -179.118 0.002 0.000 7.000 0.000 C9 C4 #10 C5 #11 H4 37 37 37 5 0 178.780 0.003 0.000 7.000 0.000 C9 C8 #14 C7 #13 H6 37 37 37 5 0 -179.505 0.001 0.000 7.000 0.000 H4 C5 #11 C6 #12 H5 5 37 37 5 0 0.184 0.000 0.000 7.000 0.000 H5 C6 #12 C7 #13 H6 5 37 37 5 0 -0.018 0.000 0.000 7.000 0.000 H6 C7 #13 C8 #14 H7 5 37 37 5 0 -0.367 0.000 0.000 7.000 0.000 H7 C8 #14 C9 #15 H8 5 37 37 5 0 -0.477 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 10.5723 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 70.115 23.883 47.728 -23.845 35.730 10.502 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 S1 #1 3.916 -0.039 0.398 -0.437 12.218 4.330 0.114 N1 #4 O1 #2 2.712 1.576 2.688 -1.112 41.555 3.709 0.073 N1 #4 O2 #3 3.544 -0.067 0.130 -0.197 31.928 3.709 0.073 N2 #5 O1 #2 4.074 -0.060 0.026 -0.086 26.666 3.767 0.072 N3 #6 N1 #4 2.617 3.371 5.078 -1.707 38.243 3.841 0.072 C2 #8 S1 #1 4.976 -0.082 0.023 -0.105 -5.443 4.387 0.120 C2 #8 N3 #6 3.926 -0.070 0.072 -0.142 -14.484 3.938 0.070 C2 #8 C1 #7 3.560 -0.007 0.275 -0.282 7.479 3.984 0.068 C3 #9 N2 #5 3.708 -0.058 0.149 -0.206 -23.093 3.938 0.070 C4 #10 S1 #1 5.276 -0.070 0.014 -0.085 -2.042 4.459 0.128 C4 #10 O1 #2 3.759 -0.057 0.122 -0.179 -5.073 3.955 0.064 C4 #10 O2 #3 2.848 1.655 2.730 -1.074 -6.667 3.955 0.064 C4 #10 N2 #5 2.825 2.530 3.932 -1.401 -2.748 4.055 0.068 C4 #10 C1 #7 4.192 -0.065 0.049 -0.115 3.374 4.095 0.067 C5 #11 S1 #1 5.188 -0.077 0.018 -0.094 3.614 4.459 0.128 C5 #11 O2 #3 3.893 -0.064 0.079 -0.143 11.370 3.955 0.064 C5 #11 N1 #4 3.129 0.603 1.271 -0.669 6.017 4.015 0.066 C5 #11 N2 #5 3.084 0.876 1.675 -0.799 5.848 4.055 0.068 C5 #11 C1 #7 4.331 -0.060 0.032 -0.093 -5.685 4.095 0.067 C5 #11 C3 #9 3.699 -0.022 0.238 -0.260 -9.436 4.095 0.067 C6 #12 N1 #4 4.450 -0.050 0.017 -0.068 5.667 4.015 0.066 C6 #12 N2 #5 4.215 -0.064 0.041 -0.105 4.298 4.055 0.068 C6 #12 C2 #8 3.776 -0.042 0.185 -0.227 -2.117 4.095 0.067 C7 #13 C2 #8 4.273 -0.063 0.039 -0.101 -2.498 4.095 0.067 C7 #13 C4 #10 2.786 4.078 5.966 -1.888 -1.135 4.193 0.068 C8 #14 O2 #3 4.210 -0.057 0.029 -0.085 10.524 3.955 0.064 C8 #14 C2 #8 3.776 -0.042 0.185 -0.227 -2.117 4.095 0.067 C8 #14 C3 #9 4.545 -0.050 0.017 -0.067 -10.265 4.095 0.067 C8 #14 C5 #11 2.794 3.966 5.820 -1.854 1.970 4.193 0.068 C9 #15 O1 #2 4.400 -0.048 0.016 -0.064 10.073 3.955 0.064 C9 #15 O2 #3 3.062 0.644 1.320 -0.676 14.404 3.955 0.064 C9 #15 N1 #4 3.535 0.017 0.322 -0.304 5.336 4.015 0.066 C9 #15 N2 #5 3.842 -0.059 0.134 -0.193 4.710 4.055 0.068 C9 #15 C3 #9 3.223 0.521 1.153 -0.633 -10.809 4.095 0.067 C9 #15 C6 #12 2.798 3.917 5.756 -1.839 1.968 4.193 0.068 H1 #16 S1 #1 2.816 -0.027 0.042 -0.069 -12.218 2.912 0.028 H1 #16 C2 #8 2.541 0.353 0.709 -0.356 7.711 3.299 0.033 H1 #16 C4 #10 2.484 0.686 1.165 -0.479 4.179 3.403 0.031 H1 #16 C5 #11 2.611 0.358 0.707 -0.349 -6.926 3.403 0.031 H1 #16 C6 #12 3.512 -0.030 0.021 -0.051 -5.174 3.403 0.031 H1 #16 C9 #15 3.335 -0.031 0.041 -0.071 -5.445 3.403 0.031 H2 #17 N1 #4 2.109 0.061 0.185 -0.125 -29.135 2.561 0.018 H2 #17 N2 #5 2.364 -0.007 0.057 -0.065 -14.050 2.602 0.017 H2 #17 C2 #8 3.359 -0.032 0.026 -0.058 7.815 3.299 0.033 H3 #18 S1 #1 2.832 -0.027 0.040 -0.067 -12.151 2.912 0.028 H4 #19 N1 #4 3.009 0.029 0.193 -0.163 -8.338 3.489 0.031 H4 #19 N2 #5 2.918 0.115 0.332 -0.218 -6.176 3.563 0.030 H4 #19 C2 #8 2.700 0.483 0.858 -0.375 2.946 3.633 0.027 H4 #19 C3 #9 3.886 -0.024 0.011 -0.035 11.983 3.633 0.027 H4 #19 C7 #13 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H4 #19 C8 #14 3.882 -0.024 0.018 -0.042 -1.900 3.793 0.025 H4 #19 C9 #15 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025 H4 #19 H1 #16 2.696 -0.020 0.033 -0.053 6.712 2.792 0.021 H5 #20 C4 #10 3.402 -0.005 0.095 -0.100 0.933 3.793 0.025 H5 #20 C8 #14 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H5 #20 C9 #15 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H5 #20 H4 #19 2.486 0.051 0.189 -0.137 2.210 2.970 0.022 H6 #21 C4 #10 3.873 -0.024 0.019 -0.043 1.095 3.793 0.025 H6 #21 C5 #11 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H6 #21 C9 #15 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #21 H5 #20 2.485 0.052 0.189 -0.137 2.211 2.970 0.022 H7 #22 C4 #10 3.397 -0.004 0.097 -0.101 0.934 3.793 0.025 H7 #22 C5 #11 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H7 #22 C6 #12 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H7 #22 H6 #21 2.485 0.052 0.189 -0.137 2.211 2.970 0.022 H8 #23 O2 #3 2.827 0.076 0.291 -0.215 -15.580 3.368 0.034 H8 #23 N1 #4 3.728 -0.027 0.013 -0.040 -6.750 3.489 0.031 H8 #23 C2 #8 2.706 0.468 0.837 -0.369 2.939 3.633 0.027 H8 #23 C3 #9 3.043 0.064 0.238 -0.174 15.251 3.633 0.027 H8 #23 C5 #11 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H8 #23 C6 #12 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H8 #23 C7 #13 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H8 #23 H7 #22 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,5.9,10-DIBENZO-2,2,7,7-TETRACHLORO-1,3,6,8-TETRAOXA-2,7-D 981051420 New Structure Name/Conformational Index: SEGJAP RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI CL1 #2 CL CL2 #3 CL O1 #4 OC=C O2 #5 OC=C C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC C6B #16 CB C1B #17 CB C5B #18 CB O2B #19 OC=C O1B #20 OC=C C2B #21 CB C4B #22 CB H4B #23 HC SI1B #24 SI C3B #25 CB H1B #26 HC H3B #27 HC CL1B #28 CL CL2B #29 CL H2B #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 CL1 #2 12 CL2 #3 12 O1 #4 6 O2 #5 6 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 C6B #16 37 C1B #17 37 C5B #18 37 O2B #19 6 O1B #20 6 C2B #21 37 C4B #22 37 H4B #23 5 SI1B #24 19 C3B #25 37 H1B #26 5 H3B #27 5 CL1B #28 12 CL2B #29 12 H2B #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 CL1 #2 0.000 CL2 #3 0.000 O1 #4 0.000 O2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 C6B #16 0.000 C1B #17 0.000 C5B #18 0.000 O2B #19 0.000 O1B #20 0.000 C2B #21 0.000 C4B #22 0.000 H4B #23 0.000 SI1B #24 0.000 C3B #25 0.000 H1B #26 0.000 H3B #27 0.000 CL1B #28 0.000 CL2B #29 0.000 H2B #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 1.335 CL1 #2 -0.370 CL2 #3 -0.370 O1 #4 -0.380 O2 #5 -0.380 C1 #6 0.083 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 0.083 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 C6B #16 0.083 C1B #17 0.083 C5B #18 -0.150 O2B #19 -0.380 O1B #20 -0.380 C2B #21 -0.150 C4B #22 -0.150 H4B #23 0.150 SI1B #24 1.335 C3B #25 -0.150 H1B #26 0.150 H3B #27 0.150 CL1B #28 -0.370 CL2B #29 -0.370 H2B #30 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 35.61356 Bond Stretching 2.99291 Angle Bending 15.15250 Out-of-Plane Bending 0.03087 Stretch-Bend -1.07496 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 10.12126 Total Torsion 10.12126 Nonbonded vdW Repulsion 85.32906 vdW Attraction -49.42041 Net vdW 35.90866 Electrostatic -27.51768 RMS gradient = 2.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 CL1 #2 19 12 0 2.039 2.050 -0.011 0.026 2.838 SI1 #1 CL2 #3 19 12 0 2.038 2.050 -0.012 0.030 2.838 SI1 #1 O1 #4 19 6 0 1.658 1.660 -0.002 0.001 4.661 SI1 #1 O2 #5 19 6 0 1.645 1.660 -0.015 0.083 4.661 O1 #4 C1 #6 6 37 0 1.368 1.376 -0.008 0.024 5.614 O2 #5 C6 #11 6 37 0 1.368 1.376 -0.008 0.027 5.614 C1 #6 C2 #7 37 37 0 1.401 1.374 0.027 0.274 5.573 C1 #6 C6B #16 37 37 0 1.402 1.374 0.028 0.299 5.573 C2 #7 C3 #8 37 37 0 1.395 1.374 0.021 0.177 5.573 C2 #7 H1 #12 37 5 0 1.086 1.084 0.002 0.002 5.306 C3 #8 C4 #9 37 37 0 1.391 1.374 0.017 0.112 5.573 C3 #8 H2 #13 37 5 0 1.087 1.084 0.003 0.005 5.306 C4 #9 C5 #10 37 37 0 1.394 1.374 0.020 0.162 5.573 C4 #9 H3 #14 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #10 H4 #15 37 5 0 1.088 1.084 0.004 0.006 5.306 C5 #10 C6B #16 37 37 0 1.400 1.374 0.026 0.266 5.573 C6 #11 C1B #17 37 37 0 1.402 1.374 0.028 0.299 5.573 C6 #11 C5B #18 37 37 0 1.400 1.374 0.026 0.266 5.573 C6B #16 O2B #19 37 6 0 1.368 1.376 -0.008 0.027 5.614 C1B #17 O1B #20 37 6 0 1.368 1.376 -0.008 0.024 5.614 C1B #17 C2B #21 37 37 0 1.401 1.374 0.027 0.273 5.573 C5B #18 C4B #22 37 37 0 1.394 1.374 0.020 0.162 5.573 C5B #18 H4B #23 37 5 0 1.088 1.084 0.004 0.006 5.306 O2B #19 SI1B #24 6 19 0 1.645 1.660 -0.015 0.083 4.661 O1B #20 SI1B #24 6 19 0 1.658 1.660 -0.002 0.001 4.661 C2B #21 C3B #25 37 37 0 1.395 1.374 0.021 0.176 5.573 C2B #21 H1B #26 37 5 0 1.086 1.084 0.002 0.002 5.306 C4B #22 C3B #25 37 37 0 1.391 1.374 0.017 0.112 5.573 C4B #22 H3B #27 37 5 0 1.087 1.084 0.003 0.004 5.306 SI1B #24 CL1B #28 19 12 0 2.039 2.050 -0.011 0.026 2.838 SI1B #24 CL2B #29 19 12 0 2.038 2.050 -0.012 0.030 2.838 C3B #25 H2B #30 37 5 0 1.088 1.084 0.004 0.005 5.306 TOTAL BOND STRAIN ENERGY = 2.9929 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 SI1 #1 CL2 12 19 12 0 107.436 104.597 2.839 0.152 0.879 CL1 SI1 #1 O1 12 19 6 0 109.382 106.022 3.360 0.234 0.968 CL1 SI1 #1 O2 12 19 6 0 107.699 106.022 1.677 0.059 0.968 CL2 SI1 #1 O1 12 19 6 0 109.813 106.022 3.791 0.297 0.968 CL2 SI1 #1 O2 12 19 6 0 109.041 106.022 3.019 0.189 0.968 O1 SI1 #1 O2 6 19 6 0 113.287 111.280 2.007 0.091 1.051 SI1 O1 #4 C1 19 6 37 0 131.124 124.421 6.703 0.883 0.941 SI1 O2 #5 C6 19 6 37 0 136.451 124.421 12.030 2.735 0.941 O1 C1 #6 C2 6 37 37 0 119.900 116.495 3.405 0.240 0.968 O1 C1 #6 C6B 6 37 37 0 120.340 116.495 3.845 0.305 0.968 C2 C1 #6 C6B 37 37 37 0 119.717 119.977 -0.260 0.001 0.669 C1 C2 #7 C3 37 37 37 0 120.419 119.977 0.442 0.003 0.669 C1 C2 #7 H1 37 37 5 0 121.280 120.571 0.709 0.006 0.563 C3 C2 #7 H1 37 37 5 0 118.295 120.571 -2.276 0.065 0.563 C2 C3 #8 C4 37 37 37 0 119.975 119.977 -0.002 0.000 0.669 C2 C3 #8 H2 37 37 5 0 119.993 120.571 -0.578 0.004 0.563 C4 C3 #8 H2 37 37 5 0 120.031 120.571 -0.540 0.004 0.563 C3 C4 #9 C5 37 37 37 0 119.806 119.977 -0.171 0.000 0.669 C3 C4 #9 H3 37 37 5 0 120.158 120.571 -0.413 0.002 0.563 C5 C4 #9 H3 37 37 5 0 120.034 120.571 -0.537 0.004 0.563 C4 C5 #10 H4 37 37 5 0 119.316 120.571 -1.255 0.020 0.563 C4 C5 #10 C6B 37 37 37 0 120.789 119.977 0.812 0.010 0.669 H4 C5 #10 C6B 5 37 37 0 119.895 120.571 -0.676 0.006 0.563 O2 C6 #11 C1B 6 37 37 0 126.850 116.495 10.355 2.111 0.968 O2 C6 #11 C5B 6 37 37 0 113.889 116.495 -2.606 0.147 0.968 C1B C6 #11 C5B 37 37 37 0 119.258 119.977 -0.719 0.008 0.669 C1 C6B #16 C5 37 37 37 0 119.258 119.977 -0.719 0.008 0.669 C1 C6B #16 O2B 37 37 6 0 126.850 116.495 10.355 2.111 0.968 C5 C6B #16 O2B 37 37 6 0 113.889 116.495 -2.606 0.147 0.968 C6 C1B #17 O1B 37 37 6 0 120.340 116.495 3.845 0.305 0.968 C6 C1B #17 C2B 37 37 37 0 119.714 119.977 -0.263 0.001 0.669 O1B C1B #17 C2B 6 37 37 0 119.903 116.495 3.408 0.241 0.968 C6 C5B #18 C4B 37 37 37 0 120.789 119.977 0.812 0.010 0.669 C6 C5B #18 H4B 37 37 5 0 119.895 120.571 -0.676 0.006 0.563 C4B C5B #18 H4B 37 37 5 0 119.316 120.571 -1.255 0.020 0.563 C6B O2B #19 SI1B 37 6 19 0 136.454 124.421 12.033 2.736 0.941 C1B O1B #20 SI1B 37 6 19 0 131.124 124.421 6.703 0.883 0.941 C1B C2B #21 C3B 37 37 37 0 120.424 119.977 0.447 0.003 0.669 C1B C2B #21 H1B 37 37 5 0 121.275 120.571 0.704 0.006 0.563 C3B C2B #21 H1B 37 37 5 0 118.296 120.571 -2.275 0.065 0.563 C5B C4B #22 C3B 37 37 37 0 119.806 119.977 -0.171 0.000 0.669 C5B C4B #22 H3B 37 37 5 0 120.036 120.571 -0.535 0.004 0.563 C3B C4B #22 H3B 37 37 5 0 120.155 120.571 -0.416 0.002 0.563 O2B SI1B #24 O1B 6 19 6 0 113.285 111.280 2.005 0.091 1.051 O2B SI1B #24 CL1B 6 19 12 0 107.701 106.022 1.679 0.059 0.968 O2B SI1B #24 CL2B 6 19 12 0 109.037 106.022 3.015 0.189 0.968 O1B SI1B #24 CL1B 6 19 12 0 109.386 106.022 3.364 0.235 0.968 O1B SI1B #24 CL2B 6 19 12 0 109.810 106.022 3.788 0.296 0.968 CL1B SI1B #24 CL2B 12 19 12 0 107.437 104.597 2.840 0.152 0.879 C2B C3B #25 C4B 37 37 37 0 119.972 119.977 -0.005 0.000 0.669 C2B C3B #25 H2B 37 37 5 0 119.992 120.571 -0.579 0.004 0.563 C4B C3B #25 H2B 37 37 5 0 120.034 120.571 -0.537 0.004 0.563 TOTAL ANGLE STRAIN ENERGY = 15.1525 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 SI1 #1 CL2 12 19 12 0 107.436 2.839 -0.011 -0.020 0.250 CL2 SI1 #1 CL1 12 19 12 0 107.436 2.839 -0.012 -0.021 0.250 CL1 SI1 #1 O1 12 19 6 0 109.382 3.360 -0.011 -0.023 0.250 O1 SI1 #1 CL1 6 19 12 0 109.382 3.360 -0.002 -0.003 0.250 CL1 SI1 #1 O2 12 19 6 0 107.699 1.677 -0.011 -0.012 0.250 O2 SI1 #1 CL1 6 19 12 0 107.699 1.677 -0.015 -0.016 0.250 CL2 SI1 #1 O1 12 19 6 0 109.813 3.791 -0.012 -0.029 0.250 O1 SI1 #1 CL2 6 19 12 0 109.813 3.791 -0.002 -0.004 0.250 CL2 SI1 #1 O2 12 19 6 0 109.041 3.019 -0.012 -0.023 0.250 O2 SI1 #1 CL2 6 19 12 0 109.041 3.019 -0.015 -0.029 0.250 O1 SI1 #1 O2 6 19 6 0 113.287 2.007 -0.002 -0.002 0.300 O2 SI1 #1 O1 6 19 6 0 113.287 2.007 -0.015 -0.023 0.300 SI1 O1 #4 C1 19 6 37 0 131.124 6.703 -0.002 -0.013 0.500 C1 O1 #4 SI1 37 6 19 0 131.124 6.703 -0.008 -0.039 0.300 SI1 O2 #5 C6 19 6 37 0 136.451 12.030 -0.015 -0.234 0.500 C6 O2 #5 SI1 37 6 19 0 136.451 12.030 -0.008 -0.074 0.300 O1 C1 #6 C2 6 37 37 0 119.900 3.405 -0.008 -0.054 0.830 C2 C1 #6 O1 37 37 6 0 119.900 3.405 0.027 0.078 0.339 O1 C1 #6 C6B 6 37 37 0 120.340 3.845 -0.008 -0.061 0.830 C6B C1 #6 O1 37 37 6 0 120.340 3.845 0.028 0.092 0.339 C2 C1 #6 C6B 37 37 37 0 119.717 -0.260 0.027 0.007 -0.411 C6B C1 #6 C2 37 37 37 0 119.717 -0.260 0.028 0.008 -0.411 C1 C2 #7 C3 37 37 37 0 120.419 0.442 0.027 -0.012 -0.411 C3 C2 #7 C1 37 37 37 0 120.419 0.442 0.021 -0.010 -0.411 C1 C2 #7 H1 37 37 5 0 121.280 0.709 0.027 0.012 0.250 H1 C2 #7 C1 5 37 37 0 121.280 0.709 0.002 0.001 0.279 C3 C2 #7 H1 37 37 5 0 118.295 -2.276 0.021 -0.031 0.250 H1 C2 #7 C3 5 37 37 0 118.295 -2.276 0.002 -0.004 0.279 C2 C3 #8 C4 37 37 37 0 119.975 -0.002 0.021 0.000 -0.411 C4 C3 #8 C2 37 37 37 0 119.975 -0.002 0.017 0.000 -0.411 C2 C3 #8 H2 37 37 5 0 119.993 -0.578 0.021 -0.008 0.250 H2 C3 #8 C2 5 37 37 0 119.993 -0.578 0.003 -0.001 0.279 C4 C3 #8 H2 37 37 5 0 120.031 -0.540 0.017 -0.006 0.250 H2 C3 #8 C4 5 37 37 0 120.031 -0.540 0.003 -0.001 0.279 C3 C4 #9 C5 37 37 37 0 119.806 -0.171 0.017 0.003 -0.411 C5 C4 #9 C3 37 37 37 0 119.806 -0.171 0.020 0.004 -0.411 C3 C4 #9 H3 37 37 5 0 120.158 -0.413 0.017 -0.004 0.250 H3 C4 #9 C3 5 37 37 0 120.158 -0.413 0.003 -0.001 0.279 C5 C4 #9 H3 37 37 5 0 120.034 -0.537 0.020 -0.007 0.250 H3 C4 #9 C5 5 37 37 0 120.034 -0.537 0.003 -0.001 0.279 C4 C5 #10 H4 37 37 5 0 119.316 -1.255 0.020 -0.016 0.250 H4 C5 #10 C4 5 37 37 0 119.316 -1.255 0.004 -0.003 0.279 C4 C5 #10 C6B 37 37 37 0 120.789 0.812 0.020 -0.017 -0.411 C6B C5 #10 C4 37 37 37 0 120.789 0.812 0.026 -0.022 -0.411 H4 C5 #10 C6B 5 37 37 0 119.895 -0.676 0.004 -0.002 0.279 C6B C5 #10 H4 37 37 5 0 119.895 -0.676 0.026 -0.011 0.250 O2 C6 #11 C1B 6 37 37 0 126.850 10.355 -0.008 -0.176 0.830 C1B C6 #11 O2 37 37 6 0 126.850 10.355 0.028 0.248 0.339 O2 C6 #11 C5B 6 37 37 0 113.889 -2.606 -0.008 0.044 0.830 C5B C6 #11 O2 37 37 6 0 113.889 -2.606 0.026 -0.059 0.339 C1B C6 #11 C5B 37 37 37 0 119.258 -0.719 0.028 0.021 -0.411 C5B C6 #11 C1B 37 37 37 0 119.258 -0.719 0.026 0.020 -0.411 C1 C6B #16 C5 37 37 37 0 119.258 -0.719 0.028 0.021 -0.411 C5 C6B #16 C1 37 37 37 0 119.258 -0.719 0.026 0.020 -0.411 C1 C6B #16 O2B 37 37 6 0 126.850 10.355 0.028 0.248 0.339 O2B C6B #16 C1 6 37 37 0 126.850 10.355 -0.008 -0.176 0.830 C5 C6B #16 O2B 37 37 6 0 113.889 -2.606 0.026 -0.059 0.339 O2B C6B #16 C5 6 37 37 0 113.889 -2.606 -0.008 0.044 0.830 C6 C1B #17 O1B 37 37 6 0 120.340 3.845 0.028 0.092 0.339 O1B C1B #17 C6 6 37 37 0 120.340 3.845 -0.008 -0.061 0.830 C6 C1B #17 C2B 37 37 37 0 119.714 -0.263 0.028 0.008 -0.411 C2B C1B #17 C6 37 37 37 0 119.714 -0.263 0.027 0.007 -0.411 O1B C1B #17 C2B 6 37 37 0 119.903 3.408 -0.008 -0.054 0.830 C2B C1B #17 O1B 37 37 6 0 119.903 3.408 0.027 0.078 0.339 C6 C5B #18 C4B 37 37 37 0 120.789 0.812 0.026 -0.022 -0.411 C4B C5B #18 C6 37 37 37 0 120.789 0.812 0.020 -0.017 -0.411 C6 C5B #18 H4B 37 37 5 0 119.895 -0.676 0.026 -0.011 0.250 H4B C5B #18 C6 5 37 37 0 119.895 -0.676 0.004 -0.002 0.279 C4B C5B #18 H4B 37 37 5 0 119.316 -1.255 0.020 -0.016 0.250 H4B C5B #18 C4B 5 37 37 0 119.316 -1.255 0.004 -0.003 0.279 C6B O2B #19 SI1B 37 6 19 0 136.454 12.033 -0.008 -0.074 0.300 SI1B O2B #19 C6B 19 6 37 0 136.454 12.033 -0.015 -0.233 0.500 C1B O1B #20 SI1B 37 6 19 0 131.124 6.703 -0.008 -0.039 0.300 SI1B O1B #20 C1B 19 6 37 0 131.124 6.703 -0.002 -0.013 0.500 C1B C2B #21 C3B 37 37 37 0 120.424 0.447 0.027 -0.012 -0.411 C3B C2B #21 C1B 37 37 37 0 120.424 0.447 0.021 -0.010 -0.411 C1B C2B #21 H1B 37 37 5 0 121.275 0.704 0.027 0.012 0.250 H1B C2B #21 C1B 5 37 37 0 121.275 0.704 0.002 0.001 0.279 C3B C2B #21 H1B 37 37 5 0 118.296 -2.275 0.021 -0.031 0.250 H1B C2B #21 C3B 5 37 37 0 118.296 -2.275 0.002 -0.004 0.279 C5B C4B #22 C3B 37 37 37 0 119.806 -0.171 0.020 0.004 -0.411 C3B C4B #22 C5B 37 37 37 0 119.806 -0.171 0.017 0.003 -0.411 C5B C4B #22 H3B 37 37 5 0 120.036 -0.535 0.020 -0.007 0.250 H3B C4B #22 C5B 5 37 37 0 120.036 -0.535 0.003 -0.001 0.279 C3B C4B #22 H3B 37 37 5 0 120.155 -0.416 0.017 -0.004 0.250 H3B C4B #22 C3B 5 37 37 0 120.155 -0.416 0.003 -0.001 0.279 O2B SI1B #24 O1B 6 19 6 0 113.285 2.005 -0.015 -0.023 0.300 O1B SI1B #24 O2B 6 19 6 0 113.285 2.005 -0.002 -0.002 0.300 O2B SI1B #24 CL1B 6 19 12 0 107.701 1.679 -0.015 -0.016 0.250 CL1B SI1B #24 O2B 12 19 6 0 107.701 1.679 -0.011 -0.012 0.250 O2B SI1B #24 CL2B 6 19 12 0 109.037 3.015 -0.015 -0.029 0.250 CL2B SI1B #24 O2B 12 19 6 0 109.037 3.015 -0.012 -0.023 0.250 O1B SI1B #24 CL1B 6 19 12 0 109.386 3.364 -0.002 -0.003 0.250 CL1B SI1B #24 O1B 12 19 6 0 109.386 3.364 -0.011 -0.024 0.250 O1B SI1B #24 CL2B 6 19 12 0 109.810 3.788 -0.002 -0.004 0.250 CL2B SI1B #24 O1B 12 19 6 0 109.810 3.788 -0.012 -0.028 0.250 CL1B SI1B #24 CL2B 12 19 12 0 107.437 2.840 -0.011 -0.020 0.250 CL2B SI1B #24 CL1B 12 19 12 0 107.437 2.840 -0.012 -0.021 0.250 C2B C3B #25 C4B 37 37 37 0 119.972 -0.005 0.021 0.000 -0.411 C4B C3B #25 C2B 37 37 37 0 119.972 -0.005 0.017 0.000 -0.411 C2B C3B #25 H2B 37 37 5 0 119.992 -0.579 0.021 -0.008 0.250 H2B C3B #25 C2B 5 37 37 0 119.992 -0.579 0.004 -0.001 0.279 C4B C3B #25 H2B 37 37 5 0 120.034 -0.537 0.017 -0.006 0.250 H2B C3B #25 C4B 5 37 37 0 120.034 -0.537 0.004 -0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0750 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 C6B #16 6 37 37 37 2.068 0.005 0.048 O1 C1 C6B C2 #7 6 37 37 37 -2.077 0.005 0.048 C2 C1 C6B O1 #4 37 37 37 6 2.064 0.004 0.048 C1 C2 C3 H1 #12 37 37 37 5 -0.768 0.000 0.015 C1 C2 H1 C3 #8 37 37 5 37 0.775 0.000 0.015 C3 C2 H1 C1 #6 37 37 5 37 -0.753 0.000 0.015 C2 C3 C4 H2 #13 37 37 37 5 -0.285 0.000 0.015 C2 C3 H2 C4 #9 37 37 5 37 0.285 0.000 0.015 C4 C3 H2 C2 #7 37 37 5 37 -0.285 0.000 0.015 C3 C4 C5 H3 #14 37 37 37 5 -0.484 0.000 0.015 C3 C4 H3 C5 #10 37 37 5 37 0.486 0.000 0.015 C5 C4 H3 C3 #8 37 37 5 37 -0.485 0.000 0.015 C4 C5 H4 C6B #16 37 37 5 37 0.274 0.000 0.015 C4 C5 C6B H4 #15 37 37 37 5 -0.278 0.000 0.015 H4 C5 C6B C4 #9 5 37 37 37 0.275 0.000 0.015 O2 C6 C1B C5B #18 6 37 37 37 0.578 0.000 0.048 O2 C6 C5B C1B #17 6 37 37 37 -0.506 0.000 0.048 C1B C6 C5B O2 #5 37 37 37 6 0.530 0.000 0.048 C1 C6B C5 O2B #19 37 37 37 6 -0.530 0.000 0.048 C1 C6B O2B C5 #10 37 37 6 37 0.578 0.000 0.048 C5 C6B O2B C1 #6 37 37 6 37 -0.506 0.000 0.048 C6 C1B O1B C2B #21 37 37 6 37 -2.082 0.005 0.048 C6 C1B C2B O1B #20 37 37 37 6 2.069 0.005 0.048 O1B C1B C2B C6 #11 6 37 37 37 -2.073 0.005 0.048 C6 C5B C4B H4B #23 37 37 37 5 -0.278 0.000 0.015 C6 C5B H4B C4B #22 37 37 5 37 0.275 0.000 0.015 C4B C5B H4B C6 #11 37 37 5 37 -0.274 0.000 0.015 C1B C2B C3B H1B #26 37 37 37 5 0.756 0.000 0.015 C1B C2B H1B C3B #25 37 37 5 37 -0.763 0.000 0.015 C3B C2B H1B C1B #17 37 37 5 37 0.740 0.000 0.015 C5B C4B C3B H3B #27 37 37 37 5 -0.490 0.000 0.015 C5B C4B H3B C3B #25 37 37 5 37 0.491 0.000 0.015 C3B C4B H3B C5B #18 37 37 5 37 -0.492 0.000 0.015 C2B C3B C4B H2B #30 37 37 37 5 0.296 0.000 0.015 C2B C3B H2B C4B #22 37 37 5 37 -0.296 0.000 0.015 C4B C3B H2B C2B #21 37 37 5 37 0.296 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0309 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 O1 #4 C1 #6 C2 19 6 37 37 0 -60.934 2.445 0.000 3.200 0.000 SI1 O1 #4 C1 #6 C6B 19 6 37 37 0 121.463 2.328 0.000 3.200 0.000 SI1 O2 #5 C6 #11 C1B 19 6 37 37 0 -7.134 0.049 0.000 3.200 0.000 SI1 O2 #5 C6 #11 C5B 19 6 37 37 0 173.498 0.041 0.000 3.200 0.000 CL1 SI1 #1 O1 #4 C1 12 19 6 37 0 79.378 0.035 0.000 0.000 0.150 CL1 SI1 #1 O2 #5 C6 12 19 6 37 0 173.443 0.004 0.000 0.000 0.150 CL2 SI1 #1 O1 #4 C1 12 19 6 37 0 -38.291 0.043 0.000 0.000 0.150 CL2 SI1 #1 O2 #5 C6 12 19 6 37 0 -70.270 0.011 0.000 0.000 0.150 O1 SI1 #1 O2 #5 C6 6 19 6 37 0 52.340 0.006 0.000 0.000 0.150 O1 C1 #6 C2 #7 C3 6 37 37 37 0 -179.636 0.000 0.000 7.000 0.000 O1 C1 #6 C2 #7 H1 6 37 37 5 0 -0.535 0.001 0.000 7.000 0.000 O1 C1 #6 C6B #16 C5 6 37 37 37 0 179.842 0.000 0.000 7.000 0.000 O1 C1 #6 C6B #16 O2B 6 37 37 6 0 -0.820 0.001 0.000 7.000 0.000 O2 SI1 #1 O1 #4 C1 6 19 6 37 0 -160.471 0.036 0.000 0.000 0.150 O2 C6 #11 C1B #17 O1B 6 37 37 6 0 0.820 0.001 0.000 7.000 0.000 O2 C6 #11 C1B #17 C2B 6 37 37 37 0 178.423 0.005 0.000 7.000 0.000 O2 C6 #11 C5B #18 C4B 6 37 37 37 0 -179.506 0.001 0.000 7.000 0.000 O2 C6 #11 C5B #18 H4B 6 37 37 5 0 0.173 0.000 0.000 7.000 0.000 C1 C2 #7 C3 #8 C4 37 37 37 37 0 0.602 0.001 0.000 7.000 0.000 C1 C2 #7 C3 #8 H2 37 37 37 5 0 -179.727 0.000 0.000 7.000 0.000 C1 C6B #16 C5 #10 C4 37 37 37 37 0 -1.073 0.002 0.000 7.000 0.000 C1 C6B #16 C5 #10 H4 37 37 37 5 0 179.247 0.001 0.000 7.000 0.000 C1 C6B #16 O2B #19 SI1B 37 37 6 19 0 7.131 0.049 0.000 3.200 0.000 C2 C1 #6 C6B #16 C5 37 37 37 37 0 2.234 0.011 0.000 7.000 0.000 C2 C1 #6 C6B #16 O2B 37 37 37 6 0 -178.428 0.005 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 0.578 0.001 0.000 7.000 0.000 C2 C3 #8 C4 #9 H3 37 37 37 5 0 -179.982 0.000 0.000 7.000 0.000 C3 C2 #7 C1 #6 C6B 37 37 37 37 0 -2.017 0.009 0.000 7.000 0.000 C3 C4 #9 C5 #10 H4 37 37 37 5 0 179.344 0.001 0.000 7.000 0.000 C3 C4 #9 C5 #10 C6B 37 37 37 37 0 -0.338 0.000 0.000 7.000 0.000 C4 C3 #8 C2 #7 H1 37 37 37 5 0 -178.526 0.005 0.000 7.000 0.000 C4 C5 #10 C6B #16 O2B 37 37 37 6 0 179.506 0.001 0.000 7.000 0.000 C5 C4 #9 C3 #8 H2 37 37 37 5 0 -179.093 0.002 0.000 7.000 0.000 C5 C6B #16 O2B #19 SI1B 37 37 6 19 0 -173.500 0.041 0.000 3.200 0.000 C6 C1B #17 O1B #20 SI1B 37 37 6 19 0 -121.467 2.328 0.000 3.200 0.000 C6 C1B #17 C2B #21 C3B 37 37 37 37 0 2.029 0.009 0.000 7.000 0.000 C6 C1B #17 C2B #21 H1B 37 37 37 5 0 -177.087 0.018 0.000 7.000 0.000 C6 C5B #18 C4B #22 C3B 37 37 37 37 0 0.338 0.000 0.000 7.000 0.000 C6 C5B #18 C4B #22 H3B 37 37 37 5 0 179.771 0.000 0.000 7.000 0.000 H1 C2 #7 C1 #6 C6B 5 37 37 37 0 177.083 0.018 0.000 7.000 0.000 H1 C2 #7 C3 #8 H2 5 37 37 5 0 1.146 0.003 0.000 7.000 0.000 H2 C3 #8 C4 #9 H3 5 37 37 5 0 0.347 0.000 0.000 7.000 0.000 H3 C4 #9 C5 #10 H4 5 37 37 5 0 -0.097 0.000 0.000 7.000 0.000 H3 C4 #9 C5 #10 C6B 5 37 37 37 0 -179.779 0.000 0.000 7.000 0.000 H4 C5 #10 C6B #16 O2B 5 37 37 6 0 -0.173 0.000 0.000 7.000 0.000 C6B O2B #19 SI1B #24 O1B 37 6 19 6 0 -52.333 0.006 0.000 0.000 0.150 C6B O2B #19 SI1B #24 CL1B 37 6 19 12 0 -173.443 0.004 0.000 0.000 0.150 C6B O2B #19 SI1B #24 CL2B 37 6 19 12 0 70.269 0.011 0.000 0.000 0.150 C1B C6 #11 C5B #18 C4B 37 37 37 37 0 1.073 0.002 0.000 7.000 0.000 C1B C6 #11 C5B #18 H4B 37 37 37 5 0 -179.247 0.001 0.000 7.000 0.000 C1B O1B #20 SI1B #24 O2B 37 6 19 6 0 160.470 0.036 0.000 0.000 0.150 C1B O1B #20 SI1B #24 CL1B 37 6 19 12 0 -79.375 0.035 0.000 0.000 0.150 C1B O1B #20 SI1B #24 CL2B 37 6 19 12 0 38.297 0.043 0.000 0.000 0.150 C1B C2B #21 C3B #25 C4B 37 37 37 37 0 -0.613 0.001 0.000 7.000 0.000 C1B C2B #21 C3B #25 H2B 37 37 37 5 0 179.729 0.000 0.000 7.000 0.000 C5B C6 #11 C1B #17 O1B 37 37 37 6 0 -179.842 0.000 0.000 7.000 0.000 C5B C6 #11 C1B #17 C2B 37 37 37 37 0 -2.239 0.011 0.000 7.000 0.000 C5B C4B #22 C3B #25 C2B 37 37 37 37 0 -0.572 0.001 0.000 7.000 0.000 C5B C4B #22 C3B #25 H2B 37 37 37 5 0 179.086 0.002 0.000 7.000 0.000 O1B C1B #17 C2B #21 C3B 6 37 37 37 0 179.642 0.000 0.000 7.000 0.000 O1B C1B #17 C2B #21 H1B 6 37 37 5 0 0.526 0.001 0.000 7.000 0.000 C2B C1B #17 O1B #20 SI1B 37 37 6 19 0 60.935 2.445 0.000 3.200 0.000 C2B C3B #25 C4B #22 H3B 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 C4B C3B #25 C2B #21 H1B 37 37 37 5 0 178.528 0.005 0.000 7.000 0.000 H4B C5B #18 C4B #22 C3B 5 37 37 37 0 -179.344 0.001 0.000 7.000 0.000 H4B C5B #18 C4B #22 H3B 5 37 37 5 0 0.090 0.000 0.000 7.000 0.000 H1B C2B #21 C3B #25 H2B 5 37 37 5 0 -1.130 0.003 0.000 7.000 0.000 H3B C4B #22 C3B #25 H2B 5 37 37 5 0 -0.347 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 10.1213 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 8.391 35.909 85.329 -49.420 -27.518 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #6 CL1 #2 3.807 -0.080 0.393 -0.473 -1.971 4.142 0.136 C1 #6 CL2 #3 3.492 0.270 1.098 -0.828 -2.147 4.142 0.136 C1 #6 O2 #5 4.071 -0.060 0.041 -0.100 -1.894 3.936 0.063 C2 #7 SI1 #1 3.396 2.059 3.667 -1.608 -14.474 4.568 0.118 C2 #7 CL1 #2 3.712 -0.023 0.535 -0.558 4.900 4.142 0.136 C2 #7 CL2 #3 3.988 -0.129 0.220 -0.349 4.565 4.142 0.136 C3 #8 SI1 #1 4.725 -0.113 0.076 -0.189 -13.927 4.568 0.118 C3 #8 CL1 #2 5.001 -0.067 0.011 -0.079 3.650 4.142 0.136 C3 #8 CL2 #3 4.984 -0.069 0.012 -0.081 3.662 4.142 0.136 C3 #8 O1 #4 3.673 -0.047 0.150 -0.197 3.812 3.936 0.063 C4 #9 SI1 #1 5.407 -0.065 0.013 -0.078 -12.185 4.568 0.118 C4 #9 O1 #4 4.168 -0.056 0.030 -0.086 4.486 3.936 0.063 C4 #9 C1 #6 2.800 3.893 5.724 -1.831 -1.082 4.193 0.068 C5 #10 SI1 #1 5.037 -0.091 0.033 -0.124 -13.071 4.568 0.118 C5 #10 O1 #4 3.673 -0.047 0.150 -0.197 3.812 3.936 0.063 C5 #10 C2 #7 2.781 4.148 6.057 -1.909 1.979 4.193 0.068 C6 #11 CL1 #2 4.347 -0.126 0.073 -0.199 -1.729 4.142 0.136 C6 #11 CL2 #3 3.777 -0.065 0.433 -0.498 -1.987 4.142 0.136 C6 #11 O1 #4 3.506 -0.002 0.264 -0.267 -2.195 3.936 0.063 C6 #11 C1 #6 4.765 -0.046 0.013 -0.059 0.469 4.193 0.068 H1 #12 SI1 #1 3.253 0.449 0.850 -0.401 20.135 4.290 0.033 H1 #12 CL1 #2 2.967 0.318 0.769 -0.450 -6.110 3.713 0.053 H1 #12 CL2 #3 4.035 -0.043 0.018 -0.061 -4.513 3.713 0.053 H1 #12 O1 #4 2.660 0.210 0.511 -0.301 -5.238 3.325 0.035 H1 #12 C4 #9 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H1 #12 C5 #10 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025 H2 #13 C1 #6 3.411 -0.006 0.092 -0.098 0.890 3.793 0.025 H2 #13 C5 #10 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H2 #13 H1 #12 2.454 0.069 0.218 -0.149 2.238 2.970 0.022 H3 #14 C1 #6 3.887 -0.024 0.018 -0.042 1.044 3.793 0.025 H3 #14 C2 #7 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H3 #14 H2 #13 2.482 0.053 0.192 -0.139 2.214 2.970 0.022 H4 #15 C1 #6 3.406 -0.005 0.094 -0.099 0.892 3.793 0.025 H4 #15 C2 #7 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 H4 #15 C3 #8 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H4 #15 H3 #14 2.471 0.059 0.201 -0.142 2.222 2.970 0.022 C6B #16 SI1 #1 3.826 0.275 1.023 -0.747 7.078 4.568 0.118 C6B #16 CL2 #3 4.209 -0.135 0.111 -0.246 -2.381 4.142 0.136 C6B #16 C3 #8 2.803 3.852 5.670 -1.819 -1.080 4.193 0.068 C6B #16 H1 #12 3.417 -0.007 0.090 -0.097 0.889 3.793 0.025 C6B #16 H2 #13 3.890 -0.024 0.018 -0.042 1.043 3.793 0.025 C6B #16 H3 #14 3.413 -0.006 0.092 -0.098 0.890 3.793 0.025 C1B #17 SI1 #1 3.404 1.999 3.584 -1.584 7.943 4.568 0.118 C1B #17 CL2 #3 4.063 -0.135 0.174 -0.309 -2.465 4.142 0.136 C1B #17 O1 #4 3.594 -0.031 0.196 -0.227 -2.856 3.936 0.063 C1B #17 C1 #6 4.625 -0.052 0.019 -0.071 0.483 4.193 0.068 C1B #17 C6B #16 4.765 -0.046 0.013 -0.059 0.469 4.193 0.068 C5B #18 SI1 #1 3.948 0.101 0.711 -0.610 -12.476 4.568 0.118 C5B #18 CL2 #3 4.888 -0.076 0.016 -0.092 3.733 4.142 0.136 O2B #19 SI1 #1 4.220 -0.084 0.153 -0.236 -39.440 4.400 0.090 O2B #19 CL2 #3 4.580 -0.072 0.014 -0.086 10.083 3.866 0.132 O2B #19 O1 #4 2.915 0.291 0.849 -0.557 12.123 3.558 0.076 O2B #19 C2 #7 3.721 -0.054 0.127 -0.181 3.763 3.936 0.063 O2B #19 C3 #8 4.164 -0.056 0.030 -0.087 4.490 3.936 0.063 O2B #19 C4 #9 3.621 -0.038 0.178 -0.216 3.866 3.936 0.063 O2B #19 H4 #15 2.515 0.489 0.919 -0.430 -5.532 3.325 0.035 O2B #19 C1B #17 4.071 -0.060 0.041 -0.100 -1.894 3.936 0.063 O1B #20 SI1 #1 3.137 2.603 4.207 -1.604 -52.850 4.400 0.090 O1B #20 CL2 #3 3.592 -0.094 0.332 -0.426 12.818 3.866 0.132 O1B #20 O1 #4 2.861 0.416 1.045 -0.629 16.466 3.558 0.076 O1B #20 O2 #5 2.915 0.291 0.849 -0.557 12.123 3.558 0.076 O1B #20 C1 #6 3.594 -0.031 0.196 -0.227 -2.856 3.936 0.063 O1B #20 C6B #16 3.506 -0.002 0.264 -0.267 -2.195 3.936 0.063 O1B #20 C5B #18 3.673 -0.047 0.150 -0.197 3.812 3.936 0.063 C2B #21 SI1 #1 4.795 -0.109 0.063 -0.172 -13.726 4.568 0.118 C2B #21 O2 #5 3.721 -0.054 0.127 -0.181 3.763 3.936 0.063 C2B #21 C5B #18 2.781 4.149 6.059 -1.910 1.979 4.193 0.068 C4B #22 SI1 #1 5.195 -0.079 0.022 -0.101 -12.678 4.568 0.118 C4B #22 O2 #5 3.621 -0.038 0.178 -0.216 3.866 3.936 0.063 C4B #22 C1B #17 2.800 3.893 5.724 -1.831 -1.082 4.193 0.068 C4B #22 O1B #20 4.168 -0.056 0.030 -0.086 4.486 3.936 0.063 H4B #23 SI1 #1 4.120 -0.031 0.056 -0.087 15.948 4.290 0.033 H4B #23 O2 #5 2.515 0.489 0.919 -0.430 -5.532 3.325 0.035 H4B #23 C1B #17 3.406 -0.005 0.094 -0.099 0.892 3.793 0.025 H4B #23 C2B #21 3.869 -0.024 0.019 -0.043 -1.906 3.793 0.025 SI1B #24 SI1 #1 4.123 0.356 1.772 -1.416 141.837 4.835 0.251 SI1B #24 CL2 #3 4.728 -0.214 0.133 -0.348 -34.339 4.534 0.229 SI1B #24 O1 #4 3.137 2.602 4.206 -1.604 -52.849 4.400 0.090 SI1B #24 O2 #5 4.220 -0.084 0.153 -0.236 -39.440 4.400 0.090 SI1B #24 C1 #6 3.404 1.999 3.583 -1.584 7.942 4.568 0.118 SI1B #24 C2 #7 4.795 -0.109 0.063 -0.172 -13.726 4.568 0.118 SI1B #24 C4 #9 5.195 -0.079 0.022 -0.101 -12.678 4.568 0.118 SI1B #24 C5 #10 3.948 0.101 0.711 -0.610 -12.476 4.568 0.118 SI1B #24 C6 #11 3.826 0.275 1.023 -0.747 7.078 4.568 0.118 SI1B #24 H4 #15 4.120 -0.031 0.056 -0.087 15.948 4.290 0.033 SI1B #24 C5B #18 5.037 -0.091 0.033 -0.124 -13.071 4.568 0.118 SI1B #24 C2B #21 3.396 2.059 3.667 -1.608 -14.474 4.568 0.118 SI1B #24 C4B #22 5.407 -0.065 0.013 -0.078 -12.185 4.568 0.118 C3B #25 O2 #5 4.164 -0.056 0.030 -0.087 4.490 3.936 0.063 C3B #25 C6 #11 2.803 3.852 5.670 -1.819 -1.080 4.193 0.068 C3B #25 O1B #20 3.673 -0.047 0.150 -0.197 3.812 3.936 0.063 C3B #25 H4B #23 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 C3B #25 SI1B #24 4.725 -0.113 0.076 -0.189 -13.928 4.568 0.118 H1B #26 C6 #11 3.417 -0.007 0.090 -0.097 0.889 3.793 0.025 H1B #26 C5B #18 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025 H1B #26 O1B #20 2.660 0.210 0.511 -0.301 -5.238 3.325 0.035 H1B #26 C4B #22 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H1B #26 SI1B #24 3.252 0.450 0.850 -0.401 20.135 4.290 0.033 H3B #27 C6 #11 3.413 -0.006 0.092 -0.098 0.890 3.793 0.025 H3B #27 C1B #17 3.887 -0.024 0.018 -0.042 1.044 3.793 0.025 H3B #27 C2B #21 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H3B #27 H4B #23 2.471 0.059 0.201 -0.142 2.222 2.970 0.022 CL1B #28 C6B #16 4.347 -0.126 0.073 -0.199 -1.729 4.142 0.136 CL1B #28 C1B #17 3.807 -0.080 0.393 -0.473 -1.971 4.142 0.136 CL1B #28 C2B #21 3.712 -0.023 0.535 -0.558 4.900 4.142 0.136 CL1B #28 C3B #25 5.001 -0.067 0.011 -0.079 3.650 4.142 0.136 CL1B #28 H1B #26 2.967 0.318 0.769 -0.451 -6.110 3.713 0.053 CL2B #29 SI1 #1 4.728 -0.214 0.133 -0.348 -34.340 4.534 0.229 CL2B #29 O1 #4 3.592 -0.094 0.332 -0.426 12.818 3.866 0.132 CL2B #29 O2 #5 4.580 -0.072 0.014 -0.086 10.083 3.866 0.132 CL2B #29 C1 #6 4.063 -0.135 0.174 -0.309 -2.465 4.142 0.136 CL2B #29 C5 #10 4.888 -0.076 0.016 -0.092 3.733 4.142 0.136 CL2B #29 C6 #11 4.209 -0.135 0.111 -0.246 -2.381 4.142 0.136 CL2B #29 C6B #16 3.777 -0.065 0.433 -0.498 -1.987 4.142 0.136 CL2B #29 C1B #17 3.492 0.270 1.098 -0.828 -2.147 4.142 0.136 CL2B #29 C2B #21 3.989 -0.129 0.220 -0.349 4.565 4.142 0.136 CL2B #29 C3B #25 4.984 -0.069 0.012 -0.081 3.662 4.142 0.136 CL2B #29 H1B #26 4.035 -0.043 0.018 -0.061 -4.513 3.713 0.053 H2B #30 C6 #11 3.890 -0.024 0.018 -0.042 1.043 3.793 0.025 H2B #30 C1B #17 3.411 -0.006 0.092 -0.098 0.890 3.793 0.025 H2B #30 C5B #18 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H2B #30 H1B #26 2.454 0.069 0.218 -0.149 2.238 2.970 0.022 H2B #30 H3B #27 2.482 0.053 0.192 -0.139 2.214 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BENZENESULFINOHYDRAZIDE 981051420 New Structure Name/Conformational Index: SEGLAR RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O2S O2 #3 O2S N1 #4 NSO2 N2 #5 NR C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB H1 #12 HNSO H2 #13 HNR H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC H3 #19 HNR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 N1 #4 43 N2 #5 8 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 H1 #12 28 H2 #13 23 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 H3 #19 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H3 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.447 O1 #2 -0.650 O2 #3 -0.650 N1 #4 -0.631 N2 #5 -0.647 C1 #6 -0.009 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 H1 #12 0.420 H2 #13 0.360 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150 H7 #17 0.150 H8 #18 0.150 H3 #19 0.360 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 85.70343 Bond Stretching 2.19715 Angle Bending 5.01905 Out-of-Plane Bending 0.00226 Stretch-Bend 0.44586 Bond Torsion Rotatable Bonds -8.18398 Ring Bonds 0.00726 Total Torsion -8.17672 Nonbonded vdW Repulsion 32.56091 vdW Attraction -16.32591 Net vdW 16.23500 Electrostatic 69.98084 RMS gradient = 3.44E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.447 1.450 -0.003 0.006 10.748 S1 #1 O2 #3 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #1 N1 #4 18 43 0 1.736 1.710 0.026 0.148 3.301 S1 #1 C1 #6 18 37 0 1.769 1.770 -0.001 0.000 3.281 N1 #4 N2 #5 43 8 0 1.429 1.374 0.055 0.769 3.977 N1 #4 H1 #12 43 28 0 1.029 1.028 0.001 0.001 6.265 N2 #5 H2 #13 8 23 0 1.028 1.019 0.009 0.037 6.490 N2 #5 H3 #19 8 23 0 1.030 1.019 0.011 0.060 6.490 C1 #6 C2 #7 37 37 0 1.398 1.374 0.024 0.225 5.573 C1 #6 C6 #11 37 37 0 1.398 1.374 0.024 0.211 5.573 C2 #7 C3 #8 37 37 0 1.395 1.374 0.021 0.163 5.573 C2 #7 H4 #14 37 5 0 1.088 1.084 0.004 0.006 5.306 C3 #8 C4 #9 37 37 0 1.396 1.374 0.022 0.188 5.573 C3 #8 H5 #15 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #9 C5 #10 37 37 0 1.396 1.374 0.022 0.193 5.573 C4 #9 H6 #16 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #10 C6 #11 37 37 0 1.395 1.374 0.021 0.171 5.573 C5 #10 H7 #17 37 5 0 1.087 1.084 0.003 0.005 5.306 C6 #11 H8 #18 37 5 0 1.088 1.084 0.004 0.005 5.306 TOTAL BOND STRAIN ENERGY = 2.1971 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 121.845 120.924 0.921 0.029 1.569 O1 S1 #1 N1 32 18 43 0 105.818 108.548 -2.730 0.261 1.569 O1 S1 #1 C1 32 18 37 0 109.393 105.280 4.113 0.539 1.497 O2 S1 #1 N1 32 18 43 0 108.026 108.548 -0.522 0.009 1.569 O2 S1 #1 C1 32 18 37 0 108.484 105.280 3.204 0.329 1.497 N1 S1 #1 C1 43 18 37 0 101.314 99.200 2.114 0.137 1.416 S1 N1 #4 N2 18 43 8 0 109.862 104.036 5.826 1.079 1.511 S1 N1 #4 H1 18 43 28 0 108.597 116.881 -8.284 0.999 0.628 N2 N1 #4 H1 8 43 28 0 110.979 110.320 0.659 0.008 0.794 N1 N2 #5 H2 43 8 23 0 108.559 106.222 2.337 0.101 0.857 N1 N2 #5 H3 43 8 23 0 106.912 106.222 0.690 0.009 0.857 H2 N2 #5 H3 23 8 23 0 103.520 105.998 -2.478 0.082 0.595 S1 C1 #6 C2 18 37 37 0 119.064 113.991 5.073 0.560 1.029 S1 C1 #6 C6 18 37 37 0 120.095 113.991 6.104 0.805 1.029 C2 C1 #6 C6 37 37 37 0 120.832 119.977 0.855 0.011 0.669 C1 C2 #7 C3 37 37 37 0 119.439 119.977 -0.538 0.004 0.669 C1 C2 #7 H4 37 37 5 0 120.645 120.571 0.074 0.000 0.563 C3 C2 #7 H4 37 37 5 0 119.916 120.571 -0.655 0.005 0.563 C2 C3 #8 C4 37 37 37 0 120.001 119.977 0.024 0.000 0.669 C2 C3 #8 H5 37 37 5 0 120.026 120.571 -0.545 0.004 0.563 C4 C3 #8 H5 37 37 5 0 119.973 120.571 -0.598 0.004 0.563 C3 C4 #9 C5 37 37 37 0 120.301 119.977 0.324 0.002 0.669 C3 C4 #9 H6 37 37 5 0 119.842 120.571 -0.729 0.007 0.563 C5 C4 #9 H6 37 37 5 0 119.857 120.571 -0.714 0.006 0.563 C4 C5 #10 C6 37 37 37 0 120.075 119.977 0.098 0.000 0.669 C4 C5 #10 H7 37 37 5 0 119.904 120.571 -0.667 0.006 0.563 C6 C5 #10 H7 37 37 5 0 120.020 120.571 -0.551 0.004 0.563 C1 C6 #11 C5 37 37 37 0 119.350 119.977 -0.627 0.006 0.669 C1 C6 #11 H8 37 37 5 0 121.041 120.571 0.470 0.003 0.563 C5 C6 #11 H8 37 37 5 0 119.609 120.571 -0.962 0.011 0.563 TOTAL ANGLE STRAIN ENERGY = 5.0190 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 121.845 0.921 -0.003 -0.003 0.404 O2 S1 #1 O1 32 18 32 0 121.845 0.921 -0.001 -0.001 0.404 O1 S1 #1 N1 32 18 43 0 105.818 -2.730 -0.003 0.007 0.384 N1 S1 #1 O1 43 18 32 0 105.818 -2.730 0.026 -0.049 0.281 O1 S1 #1 C1 32 18 37 0 109.393 4.113 -0.003 -0.009 0.300 C1 S1 #1 O1 37 18 32 0 109.393 4.113 -0.001 -0.003 0.300 O2 S1 #1 N1 32 18 43 0 108.026 -0.522 -0.001 0.001 0.384 N1 S1 #1 O2 43 18 32 0 108.026 -0.522 0.026 -0.009 0.281 O2 S1 #1 C1 32 18 37 0 108.484 3.204 -0.001 -0.002 0.300 C1 S1 #1 O2 37 18 32 0 108.484 3.204 -0.001 -0.002 0.300 N1 S1 #1 C1 43 18 37 0 101.314 2.114 0.026 0.041 0.300 C1 S1 #1 N1 37 18 43 0 101.314 2.114 -0.001 -0.001 0.300 S1 N1 #4 N2 18 43 8 0 109.862 5.826 0.026 0.187 0.500 N2 N1 #4 S1 8 43 18 0 109.862 5.826 0.055 0.240 0.300 S1 N1 #4 H1 18 43 28 0 108.597 -8.284 0.026 -0.186 0.350 H1 N1 #4 S1 28 43 18 0 108.597 -8.284 0.001 -0.001 0.050 N2 N1 #4 H1 8 43 28 0 110.979 0.659 0.055 0.027 0.300 H1 N1 #4 N2 28 43 8 0 110.979 0.659 0.001 0.000 0.100 N1 N2 #5 H2 43 8 23 0 108.559 2.337 0.055 0.096 0.300 H2 N2 #5 N1 23 8 43 0 108.559 2.337 0.009 0.005 0.100 N1 N2 #5 H3 43 8 23 0 106.912 0.690 0.055 0.028 0.300 H3 N2 #5 N1 23 8 43 0 106.912 0.690 0.011 0.002 0.100 H2 N2 #5 H3 23 8 23 0 103.520 -2.478 0.009 -0.011 0.190 H3 N2 #5 H2 23 8 23 0 103.520 -2.478 0.011 -0.014 0.190 S1 C1 #6 C2 18 37 37 0 119.064 5.073 -0.001 -0.006 0.500 C2 C1 #6 S1 37 37 18 0 119.064 5.073 0.024 0.093 0.300 S1 C1 #6 C6 18 37 37 0 120.095 6.104 -0.001 -0.007 0.500 C6 C1 #6 S1 37 37 18 0 120.095 6.104 0.024 0.108 0.300 C2 C1 #6 C6 37 37 37 0 120.832 0.855 0.024 -0.021 -0.411 C6 C1 #6 C2 37 37 37 0 120.832 0.855 0.024 -0.021 -0.411 C1 C2 #7 C3 37 37 37 0 119.439 -0.538 0.024 0.013 -0.411 C3 C2 #7 C1 37 37 37 0 119.439 -0.538 0.021 0.011 -0.411 C1 C2 #7 H4 37 37 5 0 120.645 0.074 0.024 0.001 0.250 H4 C2 #7 C1 5 37 37 0 120.645 0.074 0.004 0.000 0.279 C3 C2 #7 H4 37 37 5 0 119.916 -0.655 0.021 -0.008 0.250 H4 C2 #7 C3 5 37 37 0 119.916 -0.655 0.004 -0.002 0.279 C2 C3 #8 C4 37 37 37 0 120.001 0.024 0.021 -0.001 -0.411 C4 C3 #8 C2 37 37 37 0 120.001 0.024 0.022 -0.001 -0.411 C2 C3 #8 H5 37 37 5 0 120.026 -0.545 0.021 -0.007 0.250 H5 C3 #8 C2 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279 C4 C3 #8 H5 37 37 5 0 119.973 -0.598 0.022 -0.008 0.250 H5 C3 #8 C4 5 37 37 0 119.973 -0.598 0.003 -0.001 0.279 C3 C4 #9 C5 37 37 37 0 120.301 0.324 0.022 -0.007 -0.411 C5 C4 #9 C3 37 37 37 0 120.301 0.324 0.022 -0.007 -0.411 C3 C4 #9 H6 37 37 5 0 119.842 -0.729 0.022 -0.010 0.250 H6 C4 #9 C3 5 37 37 0 119.842 -0.729 0.004 -0.002 0.279 C5 C4 #9 H6 37 37 5 0 119.857 -0.714 0.022 -0.010 0.250 H6 C4 #9 C5 5 37 37 0 119.857 -0.714 0.004 -0.002 0.279 C4 C5 #10 C6 37 37 37 0 120.075 0.098 0.022 -0.002 -0.411 C6 C5 #10 C4 37 37 37 0 120.075 0.098 0.021 -0.002 -0.411 C4 C5 #10 H7 37 37 5 0 119.904 -0.667 0.022 -0.009 0.250 H7 C5 #10 C4 5 37 37 0 119.904 -0.667 0.003 -0.002 0.279 C6 C5 #10 H7 37 37 5 0 120.020 -0.551 0.021 -0.007 0.250 H7 C5 #10 C6 5 37 37 0 120.020 -0.551 0.003 -0.001 0.279 C1 C6 #11 C5 37 37 37 0 119.350 -0.627 0.024 0.015 -0.411 C5 C6 #11 C1 37 37 37 0 119.350 -0.627 0.021 0.014 -0.411 C1 C6 #11 H8 37 37 5 0 121.041 0.470 0.024 0.007 0.250 H8 C6 #11 C1 5 37 37 0 121.041 0.470 0.004 0.001 0.279 C5 C6 #11 H8 37 37 5 0 119.609 -0.962 0.021 -0.013 0.250 H8 C6 #11 C5 5 37 37 0 119.609 -0.962 0.004 -0.002 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4459 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 N2 H1 #12 18 43 8 28 -53.874 0.000 0.000 S1 N1 H1 N2 #5 18 43 28 8 53.275 0.000 0.000 N2 N1 H1 S1 #1 8 43 28 18 -54.449 0.000 0.000 N1 N2 H2 H3 #19 43 8 23 23 63.210 0.000 0.000 N1 N2 H3 H2 #13 43 8 23 23 -62.190 0.000 0.000 H2 N2 H3 N1 #4 23 8 23 43 60.501 0.000 0.000 S1 C1 C2 C6 #11 18 37 37 37 0.950 0.001 0.035 S1 C1 C6 C2 #7 18 37 37 37 -0.960 0.001 0.035 C2 C1 C6 S1 #1 37 37 37 18 0.967 0.001 0.035 C1 C2 C3 H4 #14 37 37 37 5 0.000 0.000 0.015 C1 C2 H4 C3 #8 37 37 5 37 0.000 0.000 0.015 C3 C2 H4 C1 #6 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H5 #15 37 37 37 5 -0.138 0.000 0.015 C2 C3 H5 C4 #9 37 37 5 37 0.138 0.000 0.015 C4 C3 H5 C2 #7 37 37 5 37 -0.138 0.000 0.015 C3 C4 C5 H6 #16 37 37 37 5 -0.222 0.000 0.015 C3 C4 H6 C5 #10 37 37 5 37 0.221 0.000 0.015 C5 C4 H6 C3 #8 37 37 5 37 -0.221 0.000 0.015 C4 C5 C6 H7 #17 37 37 37 5 -0.190 0.000 0.015 C4 C5 H7 C6 #11 37 37 5 37 0.190 0.000 0.015 C6 C5 H7 C4 #9 37 37 5 37 -0.190 0.000 0.015 C1 C6 C5 H8 #18 37 37 37 5 0.194 0.000 0.015 C1 C6 H8 C5 #10 37 37 5 37 -0.198 0.000 0.015 C5 C6 H8 C1 #6 37 37 5 37 0.195 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0023 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #4 N2 #5 H2 18 43 8 23 0 54.388 0.008 0.000 0.000 0.375 S1 N1 #4 N2 #5 H3 18 43 8 23 0 -56.702 0.003 0.000 0.000 0.375 S1 C1 #6 C2 #7 C3 18 37 37 37 0 -179.527 0.000 0.000 7.000 0.000 S1 C1 #6 C2 #7 H4 18 37 37 5 0 0.487 0.001 0.000 7.000 0.000 S1 C1 #6 C6 #11 C5 18 37 37 37 0 179.498 0.001 0.000 7.000 0.000 S1 C1 #6 C6 #11 H8 18 37 37 5 0 -0.276 0.000 0.000 7.000 0.000 O1 S1 #1 N1 #4 N2 32 18 43 8 0 -98.106 0.247 0.000 0.000 0.350 O1 S1 #1 N1 #4 H1 32 18 43 28 0 23.441 0.560 0.528 0.342 0.000 O1 S1 #1 C1 #6 C2 32 18 37 37 0 178.535 -0.002 -0.173 -0.965 -0.610 O1 S1 #1 C1 #6 C6 32 18 37 37 0 -0.367 -0.783 -0.173 -0.965 -0.610 O2 S1 #1 N1 #4 N2 32 18 43 8 0 33.875 0.140 0.000 0.000 0.350 O2 S1 #1 N1 #4 H1 32 18 43 28 0 155.422 0.083 0.528 0.342 0.000 O2 S1 #1 C1 #6 C2 32 18 37 37 0 43.506 -0.713 -0.173 -0.965 -0.610 O2 S1 #1 C1 #6 C6 32 18 37 37 0 -135.395 -1.017 -0.173 -0.965 -0.610 N1 S1 #1 C1 #6 C2 43 18 37 37 0 -70.049 -1.410 0.228 -1.741 -0.371 N1 S1 #1 C1 #6 C6 43 18 37 37 0 111.049 -1.794 0.228 -1.741 -0.371 N2 N1 #4 S1 #1 C1 8 43 18 37 0 147.774 0.195 0.000 0.000 0.350 C1 S1 #1 N1 #4 H1 37 18 43 28 0 -90.679 -3.712 -2.014 -1.646 -2.068 C1 C2 #7 C3 #8 C4 37 37 37 37 0 0.257 0.000 0.000 7.000 0.000 C1 C2 #7 C3 #8 H5 37 37 37 5 0 -179.903 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 C4 37 37 37 37 0 -0.222 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 H7 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 C5 37 37 37 37 0 0.616 0.001 0.000 7.000 0.000 C2 C1 #6 C6 #11 H8 37 37 37 5 0 -179.158 0.002 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 0.129 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 H6 37 37 37 5 0 179.874 0.000 0.000 7.000 0.000 C3 C2 #7 C1 #6 C6 37 37 37 37 0 -0.634 0.001 0.000 7.000 0.000 C3 C4 #9 C5 #10 C6 37 37 37 37 0 -0.147 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 H7 37 37 37 5 0 179.634 0.000 0.000 7.000 0.000 C4 C3 #8 C2 #7 H4 37 37 37 5 0 -179.756 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H8 37 37 37 5 0 179.554 0.000 0.000 7.000 0.000 C5 C4 #9 C3 #8 H5 37 37 37 5 0 -179.711 0.000 0.000 7.000 0.000 C6 C1 #6 C2 #7 H4 37 37 37 5 0 179.380 0.001 0.000 7.000 0.000 C6 C5 #10 C4 #9 H6 37 37 37 5 0 -179.891 0.000 0.000 7.000 0.000 H1 N1 #4 N2 #5 H2 28 43 8 23 0 -65.722 0.008 0.000 0.000 0.375 H1 N1 #4 N2 #5 H3 28 43 8 23 0 -176.812 0.003 0.000 0.000 0.375 H4 C2 #7 C3 #8 H5 5 37 37 5 0 0.084 0.000 0.000 7.000 0.000 H5 C3 #8 C4 #9 H6 5 37 37 5 0 0.033 0.000 0.000 7.000 0.000 H6 C4 #9 C5 #10 H7 5 37 37 5 0 -0.111 0.000 0.000 7.000 0.000 H7 C5 #10 C6 #11 H8 5 37 37 5 0 -0.226 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -8.1767 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 78.032 16.235 32.561 -16.326 69.981 -8.184 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #5 O1 #2 3.334 0.055 0.413 -0.357 30.955 3.850 0.070 N2 #5 O2 #3 2.785 1.710 2.846 -1.137 36.947 3.850 0.070 C1 #6 N2 #5 3.918 -0.062 0.129 -0.191 0.365 4.115 0.069 C2 #7 O1 #2 3.908 -0.064 0.075 -0.139 6.135 3.955 0.064 C2 #7 O2 #3 3.066 0.632 1.303 -0.670 7.793 3.955 0.064 C2 #7 N1 #4 3.278 0.334 0.874 -0.540 7.082 4.055 0.068 C2 #7 N2 #5 4.306 -0.064 0.039 -0.103 7.398 4.115 0.069 C3 #8 S1 #1 4.035 -0.133 0.163 -0.296 -13.232 4.100 0.133 C3 #8 O2 #3 4.409 -0.047 0.016 -0.063 7.261 3.955 0.064 C3 #8 N1 #4 4.529 -0.050 0.016 -0.066 6.864 4.055 0.068 C4 #9 S1 #1 4.549 -0.100 0.035 -0.135 -15.672 4.100 0.133 C4 #9 C1 #6 2.780 4.169 6.085 -1.916 0.119 4.193 0.068 C5 #10 S1 #1 4.044 -0.133 0.159 -0.292 -13.203 4.100 0.133 C5 #10 O1 #2 4.349 -0.050 0.019 -0.069 7.360 3.955 0.064 C5 #10 C2 #7 2.798 3.916 5.755 -1.838 1.968 4.193 0.068 C6 #11 O1 #2 2.955 1.056 1.906 -0.850 8.082 3.955 0.064 C6 #11 O2 #3 3.781 -0.059 0.114 -0.173 6.338 3.955 0.064 C6 #11 N1 #4 3.706 -0.035 0.210 -0.244 6.276 4.055 0.068 C6 #11 C3 #8 2.800 3.889 5.719 -1.830 1.966 4.193 0.068 H1 #12 O1 #2 2.538 -0.018 0.015 -0.033 -26.272 2.494 0.019 H1 #12 C1 #6 3.133 -0.019 0.089 -0.107 -0.296 3.403 0.031 H2 #13 S1 #1 2.695 0.273 0.762 -0.490 47.262 3.305 0.065 H2 #13 H1 #12 2.370 -0.008 0.073 -0.082 15.562 2.614 0.022 H4 #14 S1 #1 2.878 0.398 0.899 -0.501 18.464 3.643 0.054 H4 #14 O2 #3 2.799 0.097 0.327 -0.230 -11.366 3.368 0.034 H4 #14 N1 #4 3.170 0.000 0.127 -0.127 -9.760 3.563 0.030 H4 #14 N2 #5 3.885 -0.025 0.013 -0.038 -8.191 3.667 0.028 H4 #14 C4 #9 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #14 C5 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H4 #14 C6 #11 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H5 #15 C1 #6 3.400 -0.004 0.096 -0.100 -0.097 3.793 0.025 H5 #15 C5 #10 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H5 #15 C6 #11 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H5 #15 H4 #14 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H6 #16 C1 #6 3.868 -0.024 0.019 -0.043 -0.114 3.793 0.025 H6 #16 C2 #7 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H6 #16 C6 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #16 H5 #15 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H7 #17 C1 #6 3.399 -0.004 0.096 -0.101 -0.097 3.793 0.025 H7 #17 C2 #7 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H7 #17 C3 #8 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H7 #17 H6 #16 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H8 #18 S1 #1 2.908 0.335 0.804 -0.468 18.277 3.643 0.054 H8 #18 O1 #2 2.553 0.466 0.880 -0.415 -12.439 3.368 0.034 H8 #18 C2 #7 3.421 -0.007 0.089 -0.096 -1.614 3.793 0.025 H8 #18 C3 #8 3.888 -0.024 0.018 -0.042 -1.898 3.793 0.025 H8 #18 C4 #9 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H8 #18 H7 #17 2.477 0.056 0.197 -0.141 2.218 2.970 0.022 H3 #19 S1 #1 2.691 0.280 0.774 -0.494 47.326 3.305 0.065 H3 #19 O2 #3 2.359 -0.016 0.038 -0.054 -32.259 2.494 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM 2-OXOPROPANE-1,3-DIOIC ACID THIOSEMICARBAZONE MONOHY 981051420 New Structure Name/Conformational Index: SEGNEX ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C O1 #2 O2CM O2 #3 O2CM O3 #4 OC=O O4 #5 O=CO N1 #6 NC=S N2 #7 N=C N3 #8 NC=S C1 #9 C=SN C2 #10 C=N C3 #11 CO2M C4 #12 COO H1 #13 HNCS H2 #14 HNCS H3 #15 HNCS H4 #16 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 O1 #2 32 O2 #3 32 O3 #4 6 O4 #5 7 N1 #6 10 N2 #7 9 N3 #8 10 C1 #9 3 C2 #10 3 C3 #11 41 C4 #12 3 H1 #13 28 H2 #14 28 H3 #15 28 H4 #16 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 -0.500 O2 #3 -0.500 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 O1 #2 -0.900 O2 #3 -0.900 O3 #4 -0.650 O4 #5 -0.570 N1 #6 -0.368 N2 #7 -0.512 N3 #8 -0.800 C1 #9 0.500 C2 #10 0.303 C3 #11 0.947 C4 #12 0.720 H1 #13 0.370 H2 #14 0.370 H3 #15 0.370 H4 #16 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 29.82309 Bond Stretching 2.67596 Angle Bending 10.71323 Out-of-Plane Bending -0.36239 Stretch-Bend 0.64352 Bond Torsion Rotatable Bonds 3.61529 Ring Bonds 0.00000 Total Torsion 3.61529 Nonbonded vdW Repulsion 40.46528 vdW Attraction -17.28829 Net vdW 23.17699 Electrostatic -10.63951 RMS gradient = 2.24E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #9 16 3 0 1.660 1.665 -0.005 0.009 4.735 O1 #2 C3 #11 32 41 0 1.271 1.261 0.010 0.065 9.756 O2 #3 C3 #11 32 41 0 1.275 1.261 0.014 0.141 9.756 O3 #4 C4 #12 6 3 0 1.345 1.355 -0.010 0.042 5.801 O3 #4 H4 #16 6 24 0 1.006 0.981 0.025 0.322 7.403 O4 #5 C4 #12 7 3 0 1.222 1.222 0.000 0.000 12.950 N1 #6 N2 #7 10 9 0 1.372 1.347 0.025 0.193 4.480 N1 #6 C1 #9 10 3 0 1.367 1.369 -0.002 0.001 5.829 N1 #6 H1 #13 10 28 0 1.035 1.015 0.020 0.187 6.663 N2 #7 C2 #10 9 3 0 1.314 1.290 0.024 0.391 10.077 N3 #8 C1 #9 10 3 0 1.358 1.369 -0.011 0.048 5.829 N3 #8 H2 #14 10 28 0 1.015 1.015 0.000 0.000 6.663 N3 #8 H3 #15 10 28 0 1.006 1.015 -0.009 0.035 6.663 C2 #10 C3 #11 3 41 0 1.524 1.482 0.042 0.497 4.286 C2 #10 C4 #12 3 3 1 1.540 1.489 0.051 0.744 4.418 TOTAL BOND STRAIN ENERGY = 2.6760 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 O3 #4 H4 3 6 24 0 110.881 111.948 -1.067 0.015 0.583 N2 N1 #6 C1 9 10 3 0 120.975 116.443 4.532 0.512 1.174 N2 N1 #6 H1 9 10 28 0 118.183 114.501 3.682 0.217 0.751 C1 N1 #6 H1 3 10 28 0 120.775 120.277 0.498 0.003 0.575 N1 N2 #7 C2 10 9 3 0 117.936 109.548 8.388 1.982 1.365 C1 N3 #8 H2 3 10 28 0 114.696 120.277 -5.581 0.408 0.575 C1 N3 #8 H3 3 10 28 0 121.159 120.277 0.882 0.010 0.575 H2 N3 #8 H3 28 10 28 0 121.277 115.630 5.647 0.292 0.435 S1 C1 #9 N1 16 3 10 0 123.940 123.150 0.790 0.014 1.005 S1 C1 #9 N3 16 3 10 0 121.397 123.150 -1.753 0.068 1.005 N1 C1 #9 N3 10 3 10 0 114.663 114.923 -0.260 0.002 1.612 N2 C2 #10 C3 9 3 41 0 123.543 112.513 11.030 2.742 1.114 N2 C2 #10 C4 9 3 3 1 116.123 115.704 0.419 0.004 1.050 C3 C2 #10 C4 41 3 3 1 120.334 124.361 -4.027 0.289 0.790 O1 C3 #11 O2 32 41 32 0 127.463 130.600 -3.137 0.260 1.181 O1 C3 #11 C2 32 41 3 0 118.942 114.810 4.132 0.440 1.210 O2 C3 #11 C2 32 41 3 0 113.595 114.810 -1.215 0.039 1.210 O3 C4 #12 O4 6 3 7 0 122.580 124.425 -1.845 0.087 1.155 O3 C4 #12 C2 6 3 3 1 115.305 103.030 12.275 2.824 0.935 O4 C4 #12 C2 7 3 3 1 122.115 117.024 5.091 0.504 0.919 TOTAL ANGLE STRAIN ENERGY = 10.7132 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 O3 #4 H4 3 6 24 0 110.881 -1.067 -0.010 0.006 0.215 H4 O3 #4 C4 24 6 3 0 110.881 -1.067 0.025 -0.004 0.064 N2 N1 #6 C1 9 10 3 0 120.975 4.532 0.025 0.086 0.300 C1 N1 #6 N2 3 10 9 0 120.975 4.532 -0.002 -0.006 0.300 N2 N1 #6 H1 9 10 28 0 118.183 3.682 0.025 0.070 0.300 H1 N1 #6 N2 28 10 9 0 118.183 3.682 0.020 0.019 0.100 C1 N1 #6 H1 3 10 28 0 120.775 0.498 -0.002 0.000 0.137 H1 N1 #6 C1 28 10 3 0 120.775 0.498 0.020 0.002 0.066 N1 N2 #7 C2 10 9 3 0 117.936 8.388 0.025 0.159 0.300 C2 N2 #7 N1 3 9 10 0 117.936 8.388 0.024 0.150 0.300 C1 N3 #8 H2 3 10 28 0 114.696 -5.581 -0.011 0.020 0.137 H2 N3 #8 C1 28 10 3 0 114.696 -5.581 0.000 0.000 0.066 C1 N3 #8 H3 3 10 28 0 121.159 0.882 -0.011 -0.003 0.137 H3 N3 #8 C1 28 10 3 0 121.159 0.882 -0.009 -0.001 0.066 H2 N3 #8 H3 28 10 28 0 121.277 5.647 0.000 0.000 0.081 H3 N3 #8 H2 28 10 28 0 121.277 5.647 -0.009 -0.010 0.081 S1 C1 #9 N1 16 3 10 0 123.940 0.790 -0.005 -0.005 0.500 N1 C1 #9 S1 10 3 16 0 123.940 0.790 -0.002 -0.001 0.300 S1 C1 #9 N3 16 3 10 0 121.397 -1.753 -0.005 0.011 0.500 N3 C1 #9 S1 10 3 16 0 121.397 -1.753 -0.011 0.014 0.300 N1 C1 #9 N3 10 3 10 0 114.663 -0.260 -0.002 0.001 1.050 N3 C1 #9 N1 10 3 10 0 114.663 -0.260 -0.011 0.007 1.050 N2 C2 #10 C3 9 3 41 0 123.543 11.030 0.024 0.198 0.300 C3 C2 #10 N2 41 3 9 0 123.543 11.030 0.042 0.348 0.300 N2 C2 #10 C4 9 3 3 1 116.123 0.419 0.024 0.008 0.300 C4 C2 #10 N2 3 3 9 1 116.123 0.419 0.051 0.016 0.300 C3 C2 #10 C4 41 3 3 1 120.334 -4.027 0.042 -0.127 0.300 C4 C2 #10 C3 3 3 41 1 120.334 -4.027 0.051 -0.154 0.300 O1 C3 #11 O2 32 41 32 0 127.463 -3.137 0.010 -0.050 0.652 O2 C3 #11 O1 32 41 32 0 127.463 -3.137 0.014 -0.074 0.652 O1 C3 #11 C2 32 41 3 0 118.942 4.132 0.010 0.030 0.300 C2 C3 #11 O1 3 41 32 0 118.942 4.132 0.042 0.130 0.300 O2 C3 #11 C2 32 41 3 0 113.595 -1.215 0.014 -0.013 0.300 C2 C3 #11 O2 3 41 32 0 113.595 -1.215 0.042 -0.038 0.300 O3 C4 #12 O4 6 3 7 0 122.580 -1.845 -0.010 0.023 0.494 O4 C4 #12 O3 7 3 6 0 122.580 -1.845 0.000 0.001 0.578 O3 C4 #12 C2 6 3 3 1 115.305 12.275 -0.010 -0.205 0.668 C2 C4 #12 O3 3 3 6 1 115.305 12.275 0.051 0.104 0.066 O4 C4 #12 C2 7 3 3 1 122.115 5.091 0.000 -0.005 0.866 C2 C4 #12 O4 3 3 7 1 122.115 5.091 0.051 -0.060 -0.093 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6435 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 H1 #13 9 10 3 28 2.599 -0.003 -0.020 N2 N1 H1 C1 #9 9 10 28 3 -2.528 -0.003 -0.020 C1 N1 H1 N2 #7 3 10 28 9 2.593 -0.003 -0.020 C1 N3 H2 H3 #15 3 10 28 28 16.131 -0.108 -0.019 C1 N3 H3 H2 #14 3 10 28 28 -17.157 -0.123 -0.019 H2 N3 H3 C1 #9 28 10 28 3 17.179 -0.123 -0.019 S1 C1 N1 N3 #8 16 3 10 10 -0.137 0.000 0.130 S1 C1 N3 N1 #6 16 3 10 10 0.133 0.000 0.130 N1 C1 N3 S1 #1 10 3 10 16 -0.125 0.000 0.130 N2 C2 C3 C4 #12 9 3 41 3 0.000 0.000 0.130 N2 C2 C4 C3 #11 9 3 3 41 0.000 0.000 0.130 C3 C2 C4 N2 #7 41 3 3 9 0.000 0.000 0.130 O1 C3 O2 C2 #10 32 41 32 3 0.091 0.000 0.180 O1 C3 C2 O2 #3 32 41 3 32 -0.082 0.000 0.180 O2 C3 C2 O1 #2 32 41 3 32 0.079 0.000 0.180 O3 C4 O4 C2 #10 6 3 7 3 0.000 0.000 0.127 O3 C4 C2 O4 #5 6 3 3 7 0.000 0.000 0.127 O4 C4 C2 O3 #4 7 3 3 6 0.000 0.000 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3624 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #9 N1 #6 N2 16 3 10 9 0 -177.150 0.015 0.000 6.000 0.000 S1 C1 #9 N1 #6 H1 16 3 10 28 0 -0.175 0.000 0.000 6.000 0.000 S1 C1 #9 N3 #8 H2 16 3 10 28 0 170.663 0.158 0.000 6.000 0.000 S1 C1 #9 N3 #8 H3 16 3 10 28 0 9.609 0.167 0.000 6.000 0.000 O1 C3 #11 C2 #10 N2 32 41 3 9 0 -1.908 0.002 0.000 1.800 0.000 O1 C3 #11 C2 #10 C4 32 41 3 3 2 178.092 0.002 0.000 1.800 0.000 O2 C3 #11 C2 #10 N2 32 41 3 9 0 178.182 0.002 0.000 1.800 0.000 O2 C3 #11 C2 #10 C4 32 41 3 3 2 -1.818 0.002 0.000 1.800 0.000 O3 C4 #12 C2 #10 N2 6 3 3 9 1 -177.805 0.001 0.000 0.600 0.000 O3 C4 #12 C2 #10 C3 6 3 3 41 1 2.195 0.001 0.000 0.600 0.000 O4 C4 #12 O3 #4 H4 7 3 6 24 0 179.054 0.002 1.662 6.152 -0.058 O4 C4 #12 C2 #10 N2 7 3 3 9 1 2.189 0.001 0.000 0.600 0.000 O4 C4 #12 C2 #10 C3 7 3 3 41 1 -177.812 0.001 0.000 0.600 0.000 N1 N2 #7 C2 #10 C3 10 9 3 41 0 -0.040 0.000 0.000 16.000 0.000 N1 N2 #7 C2 #10 C4 10 9 3 3 0 179.959 0.000 0.000 16.000 0.000 N1 C1 #9 N3 #8 H2 10 3 10 28 0 -9.483 1.308 0.000 3.495 1.291 N1 C1 #9 N3 #8 H3 10 3 10 28 0 -170.537 0.172 0.000 3.495 1.291 N2 N1 #6 C1 #9 N3 9 10 3 10 0 3.001 0.016 0.000 6.000 0.000 N3 C1 #9 N1 #6 H1 10 3 10 28 0 179.976 0.000 0.000 3.495 1.291 C1 N1 #6 N2 #7 C2 3 10 9 3 0 178.607 0.004 0.000 6.000 0.000 C2 N2 #7 N1 #6 H1 3 9 10 28 0 1.555 0.004 0.000 6.000 0.000 C2 C4 #12 O3 #4 H4 3 3 6 24 2 -0.953 1.758 1.663 4.073 0.094 TOTAL TORSION STRAIN ENERGY = 3.6153 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 16.153 23.177 40.465 -17.288 -10.640 3.615 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 4.439 -0.101 0.068 -0.169 25.296 4.287 0.106 O3 #4 O1 #2 4.156 -0.047 0.011 -0.058 46.191 3.590 0.076 O3 #4 O2 #3 2.415 4.060 6.020 -1.961 78.807 3.590 0.076 O4 #5 O2 #3 4.038 -0.052 0.015 -0.066 41.671 3.559 0.076 N1 #6 O1 #2 2.510 4.232 6.208 -1.976 42.970 3.767 0.072 N1 #6 O2 #3 4.058 -0.061 0.028 -0.089 26.775 3.767 0.072 N1 #6 O4 #5 4.144 -0.052 0.017 -0.069 16.610 3.717 0.070 N2 #7 S1 #1 3.939 -0.050 0.370 -0.420 12.147 4.330 0.114 N2 #7 O1 #2 2.865 0.759 1.541 -0.782 39.370 3.709 0.073 N2 #7 O2 #3 3.570 -0.069 0.119 -0.188 31.706 3.709 0.073 N2 #7 O3 #4 3.604 -0.072 0.095 -0.167 22.682 3.682 0.073 N2 #7 O4 #5 2.772 0.963 1.823 -0.860 25.758 3.655 0.072 N3 #8 N2 #7 2.642 3.066 4.676 -1.610 37.899 3.841 0.072 C1 #9 O1 #2 3.746 -0.068 0.088 -0.156 -39.366 3.823 0.068 C2 #10 S1 #1 4.975 -0.082 0.023 -0.105 -7.608 4.387 0.120 C2 #10 N3 #8 3.955 -0.070 0.066 -0.136 -20.098 3.938 0.070 C2 #10 C1 #9 3.562 -0.008 0.273 -0.281 10.447 3.984 0.068 C3 #11 S1 #1 5.218 -0.064 0.012 -0.077 -22.685 4.387 0.120 C3 #11 O3 #4 2.886 0.879 1.675 -0.796 -52.207 3.799 0.067 C3 #11 O4 #5 3.778 -0.066 0.065 -0.131 -35.117 3.776 0.066 C3 #11 N1 #6 2.799 2.082 3.347 -1.265 -30.463 3.938 0.070 C3 #11 C1 #9 4.164 -0.063 0.038 -0.102 37.315 3.984 0.068 C4 #12 O1 #2 3.803 -0.068 0.073 -0.141 -41.886 3.823 0.068 C4 #12 O2 #3 2.817 1.333 2.318 -0.985 -56.294 3.823 0.068 C4 #12 N1 #6 3.698 -0.056 0.154 -0.210 -17.607 3.938 0.070 H1 #13 S1 #1 2.865 -0.028 0.034 -0.062 -12.011 2.912 0.028 H1 #13 O1 #2 1.667 1.059 1.559 -0.501 -64.388 2.494 0.019 H1 #13 C2 #10 2.489 0.471 0.877 -0.406 10.997 3.299 0.033 H1 #13 C3 #11 2.362 0.900 1.468 -0.567 48.239 3.299 0.033 H2 #14 N1 #6 2.381 -0.009 0.052 -0.062 -13.947 2.602 0.017 H2 #14 N2 #7 2.157 0.036 0.144 -0.108 -28.510 2.561 0.018 H2 #14 C2 #10 3.422 -0.031 0.020 -0.052 10.722 3.299 0.033 H3 #15 S1 #1 2.806 -0.026 0.044 -0.071 -12.262 2.912 0.028 H4 #16 O2 #3 1.493 2.798 3.800 -1.002 -96.814 2.494 0.019 H4 #16 C2 #10 2.405 0.729 1.235 -0.506 15.370 3.299 0.033 H4 #16 C3 #11 2.276 1.349 2.066 -0.718 67.587 3.299 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-IODO-1-TRICHLOROMETHYLBICYCLO(1.1.1)PENTANE 981051420 New Structure Name/Conformational Index: SEGWEG RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL I1 #1 I CL1 #2 CL CL2 #3 CL C1 #4 CR4R C2 #5 CR4R C3 #6 CR4R C4 #7 CR4R C5 #8 CR H1 #9 HC H2 #10 HC H3 #11 HC C4B #12 CR4R H1B #13 HC CL2B #14 CL H2B #15 HC H3B #16 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE I1 #1 14 CL1 #2 12 CL2 #3 12 C1 #4 20 C2 #5 20 C3 #6 20 C4 #7 20 C5 #8 1 H1 #9 5 H2 #10 5 H3 #11 5 C4B #12 20 H1B #13 5 CL2B #14 12 H2B #15 5 H3B #16 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE I1 #1 0.000 CL1 #2 0.000 CL2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 C4B #12 0.000 H1B #13 0.000 CL2B #14 0.000 H2B #15 0.000 H3B #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE I1 #1 -0.189 CL1 #2 -0.290 CL2 #3 -0.290 C1 #4 0.000 C2 #5 0.000 C3 #6 0.189 C4 #7 0.000 C5 #8 0.870 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 C4B #12 0.000 H1B #13 0.000 CL2B #14 -0.290 H2B #15 0.000 H3B #16 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 37.46824 Bond Stretching 8.11967 Angle Bending 38.61799 Out-of-Plane Bending 0.00000 Stretch-Bend -16.66790 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 1.81184 Total Torsion 1.81184 Nonbonded vdW Repulsion 23.46155 vdW Attraction -16.00683 Net vdW 7.45472 Electrostatic -1.86809 RMS gradient = 1.50E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- I1 #1 C3 #6 14 20 0 2.103 2.332 -0.229 5.265 0.884 CL1 #2 C5 #8 12 1 0 1.781 1.773 0.008 0.012 2.974 CL2 #3 C5 #8 12 1 0 1.781 1.773 0.008 0.012 2.974 C1 #4 C2 #5 20 20 0 1.581 1.526 0.055 0.703 3.663 C1 #4 C4 #7 20 20 0 1.580 1.526 0.054 0.703 3.663 C1 #4 C5 #8 20 1 0 1.487 1.504 -0.017 0.104 4.650 C1 #4 C4B #12 20 20 0 1.580 1.526 0.054 0.703 3.663 C2 #5 C3 #6 20 20 0 1.554 1.526 0.028 0.196 3.663 C2 #5 H1 #9 20 5 0 1.096 1.093 0.003 0.003 4.852 C2 #5 H1B #13 20 5 0 1.096 1.093 0.003 0.003 4.852 C3 #6 C4 #7 20 20 0 1.554 1.526 0.028 0.196 3.663 C3 #6 C4B #12 20 20 0 1.554 1.526 0.028 0.196 3.663 C4 #7 H2 #10 20 5 0 1.096 1.093 0.003 0.003 4.852 C4 #7 H3 #11 20 5 0 1.096 1.093 0.003 0.003 4.852 C5 #8 CL2B #14 1 12 0 1.781 1.773 0.008 0.012 2.974 C4B #12 H2B #15 20 5 0 1.096 1.093 0.003 0.003 4.852 C4B #12 H3B #16 20 5 0 1.096 1.093 0.003 0.003 4.852 TOTAL BOND STRAIN ENERGY = 8.1197 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #4 C4 20 20 20 4 83.884 90.294 -6.410 1.081 1.149 C2 C1 #4 C5 20 20 1 0 129.485 113.313 16.172 2.553 0.502 C2 C1 #4 C4B 20 20 20 4 83.884 90.294 -6.410 1.081 1.149 C4 C1 #4 C5 20 20 1 0 129.486 113.313 16.173 2.554 0.502 C4 C1 #4 C4B 20 20 20 4 83.888 90.294 -6.406 1.080 1.149 C5 C1 #4 C4B 1 20 20 0 129.486 113.313 16.173 2.554 0.502 C1 C2 #5 C3 20 20 20 4 77.772 90.294 -12.522 4.295 1.149 C1 C2 #5 H1 20 20 5 0 116.827 113.940 2.887 0.101 0.564 C1 C2 #5 H1B 20 20 5 0 116.827 113.940 2.887 0.101 0.564 C3 C2 #5 H1 20 20 5 0 117.083 113.940 3.143 0.119 0.564 C3 C2 #5 H1B 20 20 5 0 117.083 113.940 3.143 0.119 0.564 H1 C2 #5 H1B 5 20 5 0 108.768 109.107 -0.339 0.001 0.439 I1 C3 #6 C2 14 20 20 0 128.288 112.888 15.400 3.884 0.837 I1 C3 #6 C4 14 20 20 0 128.287 112.888 15.399 3.883 0.837 I1 C3 #6 C4B 14 20 20 0 128.287 112.888 15.399 3.883 0.837 C2 C3 #6 C4 20 20 20 4 85.647 90.294 -4.647 0.561 1.149 C2 C3 #6 C4B 20 20 20 4 85.647 90.294 -4.647 0.561 1.149 C4 C3 #6 C4B 20 20 20 4 85.651 90.294 -4.643 0.561 1.149 C1 C4 #7 C3 20 20 20 4 77.774 90.294 -12.520 4.294 1.149 C1 C4 #7 H2 20 20 5 0 116.832 113.940 2.892 0.101 0.564 C1 C4 #7 H3 20 20 5 0 116.824 113.940 2.884 0.101 0.564 C3 C4 #7 H2 20 20 5 0 117.084 113.940 3.144 0.120 0.564 C3 C4 #7 H3 20 20 5 0 117.080 113.940 3.140 0.119 0.564 H2 C4 #7 H3 5 20 5 0 108.768 109.107 -0.339 0.001 0.439 CL1 C5 #8 CL2 12 1 12 0 109.283 110.422 -1.139 0.031 1.096 CL1 C5 #8 C1 12 1 20 0 109.657 108.605 1.052 0.026 1.081 CL1 C5 #8 CL2B 12 1 12 0 109.283 110.422 -1.139 0.031 1.096 CL2 C5 #8 C1 12 1 20 0 109.661 108.605 1.056 0.026 1.081 CL2 C5 #8 CL2B 12 1 12 0 109.281 110.422 -1.141 0.032 1.096 C1 C5 #8 CL2B 20 1 12 0 109.661 108.605 1.056 0.026 1.081 C1 C4B #12 C3 20 20 20 4 77.774 90.294 -12.520 4.294 1.149 C1 C4B #12 H2B 20 20 5 0 116.832 113.940 2.892 0.101 0.564 C1 C4B #12 H3B 20 20 5 0 116.824 113.940 2.884 0.101 0.564 C3 C4B #12 H2B 20 20 5 0 117.084 113.940 3.144 0.120 0.564 C3 C4B #12 H3B 20 20 5 0 117.080 113.940 3.140 0.119 0.564 H2B C4B #12 H3B 5 20 5 0 108.768 109.107 -0.339 0.001 0.439 TOTAL ANGLE STRAIN ENERGY = 38.6180 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #4 C4 20 20 20 4 83.884 -6.410 0.055 -0.248 0.283 C4 C1 #4 C2 20 20 20 4 83.884 -6.410 0.054 -0.248 0.283 C2 C1 #4 C5 20 20 1 0 129.485 16.172 0.055 0.009 0.004 C5 C1 #4 C2 1 20 20 0 129.485 16.172 -0.017 -0.126 0.179 C2 C1 #4 C4B 20 20 20 4 83.884 -6.410 0.055 -0.248 0.283 C4B C1 #4 C2 20 20 20 4 83.884 -6.410 0.054 -0.248 0.283 C4 C1 #4 C5 20 20 1 0 129.486 16.173 0.054 0.009 0.004 C5 C1 #4 C4 1 20 20 0 129.486 16.173 -0.017 -0.126 0.179 C4 C1 #4 C4B 20 20 20 4 83.888 -6.406 0.054 -0.248 0.283 C4B C1 #4 C4 20 20 20 4 83.888 -6.406 0.054 -0.248 0.283 C5 C1 #4 C4B 1 20 20 0 129.486 16.173 -0.017 -0.126 0.179 C4B C1 #4 C5 20 20 1 0 129.486 16.173 0.054 0.009 0.004 C1 C2 #5 C3 20 20 20 4 77.772 -12.522 0.055 -0.485 0.283 C3 C2 #5 C1 20 20 20 4 77.772 -12.522 0.028 -0.250 0.283 C1 C2 #5 H1 20 20 5 0 116.827 2.887 0.055 0.031 0.079 H1 C2 #5 C1 5 20 20 0 116.827 2.887 0.003 0.002 0.101 C1 C2 #5 H1B 20 20 5 0 116.827 2.887 0.055 0.031 0.079 H1B C2 #5 C1 5 20 20 0 116.827 2.887 0.003 0.002 0.101 C3 C2 #5 H1 20 20 5 0 117.083 3.143 0.028 0.018 0.079 H1 C2 #5 C3 5 20 20 0 117.083 3.143 0.003 0.002 0.101 C3 C2 #5 H1B 20 20 5 0 117.083 3.143 0.028 0.018 0.079 H1B C2 #5 C3 5 20 20 0 117.083 3.143 0.003 0.002 0.101 H1 C2 #5 H1B 5 20 5 0 108.768 -0.339 0.003 0.000 0.182 H1B C2 #5 H1 5 20 5 0 108.768 -0.339 0.003 0.000 0.182 I1 C3 #6 C2 14 20 20 0 128.288 15.400 -0.229 -4.427 0.500 C2 C3 #6 I1 20 20 14 0 128.288 15.400 0.028 0.326 0.300 I1 C3 #6 C4 14 20 20 0 128.287 15.399 -0.229 -4.427 0.500 C4 C3 #6 I1 20 20 14 0 128.287 15.399 0.028 0.326 0.300 I1 C3 #6 C4B 14 20 20 0 128.287 15.399 -0.229 -4.427 0.500 C4B C3 #6 I1 20 20 14 0 128.287 15.399 0.028 0.326 0.300 C2 C3 #6 C4 20 20 20 4 85.647 -4.647 0.028 -0.093 0.283 C4 C3 #6 C2 20 20 20 4 85.647 -4.647 0.028 -0.093 0.283 C2 C3 #6 C4B 20 20 20 4 85.647 -4.647 0.028 -0.093 0.283 C4B C3 #6 C2 20 20 20 4 85.647 -4.647 0.028 -0.093 0.283 C4 C3 #6 C4B 20 20 20 4 85.651 -4.643 0.028 -0.093 0.283 C4B C3 #6 C4 20 20 20 4 85.651 -4.643 0.028 -0.093 0.283 C1 C4 #7 C3 20 20 20 4 77.774 -12.520 0.054 -0.485 0.283 C3 C4 #7 C1 20 20 20 4 77.774 -12.520 0.028 -0.250 0.283 C1 C4 #7 H2 20 20 5 0 116.832 2.892 0.054 0.031 0.079 H2 C4 #7 C1 5 20 20 0 116.832 2.892 0.003 0.002 0.101 C1 C4 #7 H3 20 20 5 0 116.824 2.884 0.054 0.031 0.079 H3 C4 #7 C1 5 20 20 0 116.824 2.884 0.003 0.002 0.101 C3 C4 #7 H2 20 20 5 0 117.084 3.144 0.028 0.018 0.079 H2 C4 #7 C3 5 20 20 0 117.084 3.144 0.003 0.002 0.101 C3 C4 #7 H3 20 20 5 0 117.080 3.140 0.028 0.017 0.079 H3 C4 #7 C3 5 20 20 0 117.080 3.140 0.003 0.002 0.101 H2 C4 #7 H3 5 20 5 0 108.768 -0.339 0.003 0.000 0.182 H3 C4 #7 H2 5 20 5 0 108.768 -0.339 0.003 0.000 0.182 CL1 C5 #8 CL2 12 1 12 0 109.283 -1.139 0.008 -0.011 0.508 CL2 C5 #8 CL1 12 1 12 0 109.283 -1.139 0.008 -0.011 0.508 CL1 C5 #8 C1 12 1 20 0 109.657 1.052 0.008 0.010 0.500 C1 C5 #8 CL1 20 1 12 0 109.657 1.052 -0.017 -0.014 0.300 CL1 C5 #8 CL2B 12 1 12 0 109.283 -1.139 0.008 -0.011 0.508 CL2B C5 #8 CL1 12 1 12 0 109.283 -1.139 0.008 -0.011 0.508 CL2 C5 #8 C1 12 1 20 0 109.661 1.056 0.008 0.010 0.500 C1 C5 #8 CL2 20 1 12 0 109.661 1.056 -0.017 -0.014 0.300 CL2 C5 #8 CL2B 12 1 12 0 109.281 -1.141 0.008 -0.011 0.508 CL2B C5 #8 CL2 12 1 12 0 109.281 -1.141 0.008 -0.011 0.508 C1 C5 #8 CL2B 20 1 12 0 109.661 1.056 -0.017 -0.014 0.300 CL2B C5 #8 C1 12 1 20 0 109.661 1.056 0.008 0.010 0.500 C1 C4B #12 C3 20 20 20 4 77.774 -12.520 0.054 -0.485 0.283 C3 C4B #12 C1 20 20 20 4 77.774 -12.520 0.028 -0.250 0.283 C1 C4B #12 H2B 20 20 5 0 116.832 2.892 0.054 0.031 0.079 H2B C4B #12 C1 5 20 20 0 116.832 2.892 0.003 0.002 0.101 C1 C4B #12 H3B 20 20 5 0 116.824 2.884 0.054 0.031 0.079 H3B C4B #12 C1 5 20 20 0 116.824 2.884 0.003 0.002 0.101 C3 C4B #12 H2B 20 20 5 0 117.084 3.144 0.028 0.018 0.079 H2B C4B #12 C3 5 20 20 0 117.084 3.144 0.003 0.002 0.101 C3 C4B #12 H3B 20 20 5 0 117.080 3.140 0.028 0.017 0.079 H3B C4B #12 C3 5 20 20 0 117.080 3.140 0.003 0.002 0.101 H2B C4B #12 H3B 5 20 5 0 108.768 -0.339 0.003 0.000 0.182 H3B C4B #12 H2B 5 20 5 0 108.768 -0.339 0.003 0.000 0.182 TOTAL STRETCH-BEND STRAIN ENERGY = -16.6679 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ I1 C3 #6 C2 #5 C1 14 20 20 20 0 180.000 0.000 0.000 0.000 0.200 I1 C3 #6 C2 #5 H1 14 20 20 5 0 -65.932 0.005 0.000 0.000 0.200 I1 C3 #6 C2 #5 H1B 14 20 20 5 0 65.932 0.005 0.000 0.000 0.200 I1 C3 #6 C4 #7 C1 14 20 20 20 0 -179.999 0.000 0.000 0.000 0.200 I1 C3 #6 C4 #7 H2 14 20 20 5 0 65.927 0.005 0.000 0.000 0.200 I1 C3 #6 C4 #7 H3 14 20 20 5 0 -65.933 0.005 0.000 0.000 0.200 I1 C3 #6 C4B #12 C1 14 20 20 20 0 179.999 0.000 0.000 0.000 0.200 I1 C3 #6 C4B #12 H2B 14 20 20 5 0 -65.927 0.005 0.000 0.000 0.200 I1 C3 #6 C4B #12 H3B 14 20 20 5 0 65.933 0.005 0.000 0.000 0.200 CL1 C5 #8 C1 #4 C2 12 1 20 20 0 180.000 0.000 0.000 0.000 0.350 CL1 C5 #8 C1 #4 C4 12 1 20 20 0 -60.003 0.000 0.000 0.000 0.350 CL1 C5 #8 C1 #4 C4B 12 1 20 20 0 60.003 0.000 0.000 0.000 0.350 CL2 C5 #8 C1 #4 C2 12 1 20 20 0 -60.000 0.000 0.000 0.000 0.350 CL2 C5 #8 C1 #4 C4 12 1 20 20 0 59.997 0.000 0.000 0.000 0.350 CL2 C5 #8 C1 #4 C4B 12 1 20 20 0 -179.997 0.000 0.000 0.000 0.350 C1 C2 #5 C3 #6 C4 20 20 20 20 4 -42.979 0.000 0.000 0.000 0.000 C1 C2 #5 C3 #6 C4B 20 20 20 20 4 42.979 0.000 0.000 0.000 0.000 C1 C4 #7 C3 #6 C2 20 20 20 20 4 42.980 0.000 0.000 0.000 0.000 C1 C4 #7 C3 #6 C4B 20 20 20 20 4 -42.975 0.000 0.000 0.000 0.000 C1 C4B #12 C3 #6 C2 20 20 20 20 4 -42.980 0.000 0.000 0.000 0.000 C1 C4B #12 C3 #6 C4 20 20 20 20 4 42.975 0.000 0.000 0.000 0.000 C2 C1 #4 C4 #7 C3 20 20 20 20 4 -42.239 0.000 0.000 0.000 0.000 C2 C1 #4 C4 #7 H2 20 20 20 5 0 72.120 -0.007 -0.057 0.000 0.307 C2 C1 #4 C4 #7 H3 20 20 20 5 0 -156.595 0.099 -0.057 0.000 0.307 C2 C1 #4 C5 #8 CL2B 20 20 1 12 0 60.000 0.000 0.000 0.000 0.350 C2 C1 #4 C4B #12 C3 20 20 20 20 4 42.239 0.000 0.000 0.000 0.000 C2 C1 #4 C4B #12 H2B 20 20 20 5 0 -72.120 -0.007 -0.057 0.000 0.307 C2 C1 #4 C4B #12 H3B 20 20 20 5 0 156.595 0.099 -0.057 0.000 0.307 C2 C3 #6 C4 #7 H2 20 20 20 5 0 -71.094 -0.013 -0.057 0.000 0.307 C2 C3 #6 C4 #7 H3 20 20 20 5 0 157.045 0.096 -0.057 0.000 0.307 C2 C3 #6 C4B #12 H2B 20 20 20 5 0 71.094 -0.013 -0.057 0.000 0.307 C2 C3 #6 C4B #12 H3B 20 20 20 5 0 -157.045 0.096 -0.057 0.000 0.307 C3 C2 #5 C1 #4 C4 20 20 20 20 4 42.239 0.000 0.000 0.000 0.000 C3 C2 #5 C1 #4 C5 20 20 20 1 0 180.000 0.000 -0.063 -0.064 0.140 C3 C2 #5 C1 #4 C4B 20 20 20 20 4 -42.239 0.000 0.000 0.000 0.000 C3 C4 #7 C1 #4 C5 20 20 20 1 0 -179.999 0.000 -0.063 -0.064 0.140 C3 C4 #7 C1 #4 C4B 20 20 20 20 4 42.235 0.000 0.000 0.000 0.000 C3 C4B #12 C1 #4 C4 20 20 20 20 4 -42.235 0.000 0.000 0.000 0.000 C3 C4B #12 C1 #4 C5 20 20 20 1 0 179.999 0.000 -0.063 -0.064 0.140 C4 C1 #4 C2 #5 H1 20 20 20 5 0 -72.119 -0.007 -0.057 0.000 0.307 C4 C1 #4 C2 #5 H1B 20 20 20 5 0 156.598 0.099 -0.057 0.000 0.307 C4 C1 #4 C5 #8 CL2B 20 20 1 12 0 179.997 0.000 0.000 0.000 0.350 C4 C1 #4 C4B #12 H2B 20 20 20 5 0 -156.594 0.099 -0.057 0.000 0.307 C4 C1 #4 C4B #12 H3B 20 20 20 5 0 72.121 -0.007 -0.057 0.000 0.307 C4 C3 #6 C2 #5 H1 20 20 20 5 0 71.089 -0.013 -0.057 0.000 0.307 C4 C3 #6 C2 #5 H1B 20 20 20 5 0 -157.048 0.096 -0.057 0.000 0.307 C4 C3 #6 C4B #12 H2B 20 20 20 5 0 157.049 0.096 -0.057 0.000 0.307 C4 C3 #6 C4B #12 H3B 20 20 20 5 0 -71.091 -0.013 -0.057 0.000 0.307 C5 C1 #4 C2 #5 H1 1 20 20 5 0 65.641 0.122 0.067 0.081 0.347 C5 C1 #4 C2 #5 H1B 1 20 20 5 0 -65.641 0.122 0.067 0.081 0.347 C5 C1 #4 C4 #7 H2 1 20 20 5 0 -65.640 0.122 0.067 0.081 0.347 C5 C1 #4 C4 #7 H3 1 20 20 5 0 65.646 0.122 0.067 0.081 0.347 C5 C1 #4 C4B #12 H2B 1 20 20 5 0 65.640 0.122 0.067 0.081 0.347 C5 C1 #4 C4B #12 H3B 1 20 20 5 0 -65.646 0.122 0.067 0.081 0.347 H1 C2 #5 C1 #4 C4B 5 20 20 20 0 -156.598 0.099 -0.057 0.000 0.307 H1 C2 #5 C3 #6 C4B 5 20 20 20 0 157.048 0.096 -0.057 0.000 0.307 H2 C4 #7 C1 #4 C4B 5 20 20 20 0 156.594 0.099 -0.057 0.000 0.307 H2 C4 #7 C3 #6 C4B 5 20 20 20 0 -157.049 0.096 -0.057 0.000 0.307 H3 C4 #7 C1 #4 C4B 5 20 20 20 0 -72.121 -0.007 -0.057 0.000 0.307 H3 C4 #7 C3 #6 C4B 5 20 20 20 0 71.091 -0.013 -0.057 0.000 0.307 C4B C1 #4 C2 #5 H1B 20 20 20 5 0 72.119 -0.007 -0.057 0.000 0.307 C4B C1 #4 C5 #8 CL2B 20 20 1 12 0 -59.997 0.000 0.000 0.000 0.350 C4B C3 #6 C2 #5 H1B 20 20 20 5 0 -71.089 -0.013 -0.057 0.000 0.307 TOTAL TORSION STRAIN ENERGY = 1.8118 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 5.587 7.455 23.462 -16.007 -1.868 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 I1 #1 4.071 -0.108 0.452 -0.560 0.000 4.407 0.167 C2 #5 CL1 #2 4.236 -0.124 0.068 -0.192 0.000 4.017 0.136 C2 #5 CL2 #3 3.436 0.172 0.924 -0.751 0.000 4.017 0.136 C3 #6 CL1 #2 4.387 -0.109 0.043 -0.153 -4.102 4.017 0.136 C3 #6 CL2 #3 4.387 -0.109 0.043 -0.153 -4.102 4.017 0.136 C4 #7 CL1 #2 3.436 0.173 0.924 -0.751 0.000 4.017 0.136 C4 #7 CL2 #3 3.436 0.173 0.924 -0.751 0.000 4.017 0.136 C5 #8 C3 #6 3.455 0.024 0.343 -0.318 11.685 3.938 0.068 H1 #9 I1 #1 3.691 0.016 0.262 -0.246 0.000 4.198 0.053 H1 #9 CL2 #3 3.306 -0.001 0.223 -0.224 0.000 3.713 0.053 H1 #9 C4 #7 2.473 1.206 1.838 -0.631 0.000 3.599 0.028 H1 #9 C5 #8 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028 H2 #10 I1 #1 3.691 0.016 0.262 -0.247 0.000 4.198 0.053 H2 #10 CL1 #2 4.013 -0.044 0.019 -0.063 0.000 3.713 0.053 H2 #10 CL2 #3 3.306 -0.001 0.223 -0.224 0.000 3.713 0.053 H2 #10 C2 #5 2.473 1.206 1.837 -0.631 0.000 3.599 0.028 H2 #10 C5 #8 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028 H2 #10 H1 #9 2.327 0.180 0.390 -0.210 0.000 2.970 0.022 H3 #11 I1 #1 3.691 0.016 0.262 -0.246 0.000 4.198 0.053 H3 #11 CL1 #2 3.306 -0.001 0.223 -0.224 0.000 3.713 0.053 H3 #11 CL2 #3 4.013 -0.044 0.019 -0.063 0.000 3.713 0.053 H3 #11 C2 #5 3.143 0.014 0.149 -0.136 0.000 3.599 0.028 H3 #11 C5 #8 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028 C4B #12 CL1 #2 3.436 0.173 0.924 -0.751 0.000 4.017 0.136 C4B #12 CL2 #3 4.236 -0.124 0.068 -0.192 0.000 4.017 0.136 C4B #12 H1 #9 3.143 0.014 0.149 -0.135 0.000 3.599 0.028 C4B #12 H2 #10 3.144 0.014 0.149 -0.135 0.000 3.599 0.028 C4B #12 H3 #11 2.473 1.206 1.837 -0.631 0.000 3.599 0.028 H1B #13 I1 #1 3.691 0.016 0.262 -0.246 0.000 4.198 0.053 H1B #13 CL2 #3 4.013 -0.044 0.019 -0.063 0.000 3.713 0.053 H1B #13 C4 #7 3.143 0.014 0.149 -0.135 0.000 3.599 0.028 H1B #13 C5 #8 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028 H1B #13 C4B #12 2.473 1.206 1.838 -0.631 0.000 3.599 0.028 CL2B #14 C2 #5 3.436 0.172 0.924 -0.751 0.000 4.017 0.136 CL2B #14 C3 #6 4.387 -0.109 0.043 -0.153 -4.102 4.017 0.136 CL2B #14 C4 #7 4.236 -0.124 0.068 -0.192 0.000 4.017 0.136 CL2B #14 H1 #9 4.013 -0.044 0.019 -0.063 0.000 3.713 0.053 CL2B #14 C4B #12 3.436 0.173 0.924 -0.751 0.000 4.017 0.136 CL2B #14 H1B #13 3.306 -0.001 0.223 -0.224 0.000 3.713 0.053 H2B #15 I1 #1 3.691 0.016 0.262 -0.247 0.000 4.198 0.053 H2B #15 CL1 #2 4.013 -0.044 0.019 -0.063 0.000 3.713 0.053 H2B #15 C2 #5 2.473 1.206 1.837 -0.631 0.000 3.599 0.028 H2B #15 C4 #7 3.144 0.014 0.149 -0.135 0.000 3.599 0.028 H2B #15 C5 #8 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028 H2B #15 H1B #13 2.327 0.180 0.390 -0.210 0.000 2.970 0.022 H2B #15 CL2B #14 3.306 -0.001 0.223 -0.224 0.000 3.713 0.053 H3B #16 I1 #1 3.691 0.016 0.262 -0.246 0.000 4.198 0.053 H3B #16 CL1 #2 3.306 -0.001 0.223 -0.224 0.000 3.713 0.053 H3B #16 C2 #5 3.143 0.014 0.149 -0.136 0.000 3.599 0.028 H3B #16 C4 #7 2.473 1.206 1.837 -0.631 0.000 3.599 0.028 H3B #16 C5 #8 3.236 -0.007 0.106 -0.112 0.000 3.599 0.028 H3B #16 H3 #11 2.327 0.180 0.390 -0.210 0.000 2.970 0.022 H3B #16 CL2B #14 4.013 -0.044 0.019 -0.063 0.000 3.713 0.053 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(N,N-DIMETHYLAMINO-N-OXYMETHYL)-4,6-DIMETHYLPHENOL MONOHY 981051420 New Structure Name/Conformational Index: SEHBEM RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=C O2 #2 OXN N1 #3 N3OX C1 #4 CB C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CR C8 #11 CR C9 #12 CR C10 #13 CR C11 #14 CR H3 #15 HOCC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H12 #24 HC H13 #25 HC H14 #26 HC H15 #27 HC H16 #28 HC H17 #29 HC H18 #30 HC H19 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 32 N1 #3 68 C1 #4 37 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 1 C8 #11 1 C9 #12 1 C10 #13 1 C11 #14 1 H3 #15 29 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H12 #24 5 H13 #25 5 H14 #26 5 H15 #27 5 H16 #28 5 H17 #29 5 H18 #30 5 H19 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H14 #26 0.000 H15 #27 0.000 H16 #28 0.000 H17 #29 0.000 H18 #30 0.000 H19 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.532 O2 #2 -0.750 N1 #3 -0.018 C1 #4 0.083 C2 #5 -0.143 C3 #6 -0.150 C4 #7 -0.143 C5 #8 -0.150 C6 #9 -0.143 C7 #10 0.399 C8 #11 0.256 C9 #12 0.256 C10 #13 0.143 C11 #14 0.143 H3 #15 0.450 H4 #16 0.150 H5 #17 0.150 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H14 #26 0.000 H15 #27 0.000 H16 #28 0.000 H17 #29 0.000 H18 #30 0.000 H19 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 28.74492 Bond Stretching 3.70387 Angle Bending 4.66902 Out-of-Plane Bending 0.03297 Stretch-Bend 0.91785 Bond Torsion Rotatable Bonds 2.84975 Ring Bonds 0.11390 Total Torsion 2.96365 Nonbonded vdW Repulsion 71.60582 vdW Attraction -35.62342 Net vdW 35.98240 Electrostatic -19.52484 RMS gradient = 1.97E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #4 6 37 0 1.369 1.376 -0.007 0.023 5.614 O1 #1 H3 #15 6 29 0 0.995 0.973 0.022 0.264 7.839 O2 #2 N1 #3 32 68 0 1.377 1.348 0.029 0.255 4.398 N1 #3 C7 #10 68 1 0 1.525 1.479 0.046 0.597 4.217 N1 #3 C8 #11 68 1 0 1.506 1.479 0.027 0.215 4.217 N1 #3 C9 #12 68 1 0 1.506 1.479 0.027 0.213 4.217 C1 #4 C2 #5 37 37 0 1.401 1.374 0.027 0.285 5.573 C1 #4 C6 #9 37 37 0 1.401 1.374 0.027 0.276 5.573 C2 #5 C3 #6 37 37 0 1.407 1.374 0.033 0.402 5.573 C2 #5 C7 #10 37 1 0 1.510 1.486 0.024 0.189 4.957 C3 #6 C4 #7 37 37 0 1.401 1.374 0.027 0.271 5.573 C3 #6 H4 #16 37 5 0 1.088 1.084 0.004 0.008 5.306 C4 #7 C5 #8 37 37 0 1.399 1.374 0.025 0.243 5.573 C4 #7 C10 #13 37 1 0 1.500 1.486 0.014 0.072 4.957 C5 #8 C6 #9 37 37 0 1.401 1.374 0.027 0.275 5.573 C5 #8 H5 #17 37 5 0 1.088 1.084 0.004 0.007 5.306 C6 #9 C11 #14 37 1 0 1.502 1.486 0.016 0.090 4.957 C7 #10 H6 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #10 H7 #19 1 5 0 1.097 1.093 0.004 0.006 4.766 C8 #11 H8 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #11 H9 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #11 H10 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #12 H11 #23 1 5 0 1.092 1.093 -0.001 0.000 4.766 C9 #12 H12 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #12 H13 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #13 H14 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #13 H15 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #13 H16 #28 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #14 H17 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #14 H18 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #14 H19 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.7039 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 H3 37 6 29 0 108.863 105.409 3.454 0.185 0.726 O2 N1 #3 C7 32 68 1 0 111.314 110.757 0.557 0.006 0.958 O2 N1 #3 C8 32 68 1 0 107.854 110.757 -2.903 0.181 0.958 O2 N1 #3 C9 32 68 1 0 109.578 110.757 -1.179 0.029 0.958 C7 N1 #3 C8 1 68 1 0 108.568 108.238 0.330 0.003 1.159 C7 N1 #3 C9 1 68 1 0 110.649 108.238 2.411 0.145 1.159 C8 N1 #3 C9 1 68 1 0 108.796 108.238 0.558 0.008 1.159 O1 C1 #4 C2 6 37 37 0 121.325 116.495 4.830 0.478 0.968 O1 C1 #4 C6 6 37 37 0 117.253 116.495 0.758 0.012 0.968 C2 C1 #4 C6 37 37 37 0 121.419 119.977 1.442 0.030 0.669 C1 C2 #5 C3 37 37 37 0 118.341 119.977 -1.636 0.040 0.669 C1 C2 #5 C7 37 37 1 0 122.463 120.419 2.044 0.072 0.803 C3 C2 #5 C7 37 37 1 0 119.152 120.419 -1.267 0.028 0.803 C2 C3 #6 C4 37 37 37 0 121.208 119.977 1.231 0.022 0.669 C2 C3 #6 H4 37 37 5 0 119.952 120.571 -0.619 0.005 0.563 C4 C3 #6 H4 37 37 5 0 118.838 120.571 -1.733 0.038 0.563 C3 C4 #7 C5 37 37 37 0 119.141 119.977 -0.836 0.010 0.669 C3 C4 #7 C10 37 37 1 0 120.515 120.419 0.096 0.000 0.803 C5 C4 #7 C10 37 37 1 0 120.269 120.419 -0.150 0.000 0.803 C4 C5 #8 C6 37 37 37 0 120.850 119.977 0.873 0.011 0.669 C4 C5 #8 H5 37 37 5 0 119.614 120.571 -0.957 0.011 0.563 C6 C5 #8 H5 37 37 5 0 119.536 120.571 -1.035 0.013 0.563 C1 C6 #9 C5 37 37 37 0 119.012 119.977 -0.965 0.014 0.669 C1 C6 #9 C11 37 37 1 0 120.684 120.419 0.265 0.001 0.803 C5 C6 #9 C11 37 37 1 0 120.301 120.419 -0.118 0.000 0.803 N1 C7 #10 C2 68 1 37 0 116.677 109.983 6.694 1.030 1.100 N1 C7 #10 H6 68 1 5 0 105.515 103.817 1.698 0.047 0.748 N1 C7 #10 H7 68 1 5 0 106.004 103.817 2.187 0.077 0.748 C2 C7 #10 H6 37 1 5 0 110.698 109.491 1.207 0.020 0.627 C2 C7 #10 H7 37 1 5 0 109.599 109.491 0.108 0.000 0.627 H6 C7 #10 H7 5 1 5 0 107.916 108.836 -0.920 0.010 0.516 N1 C8 #11 H8 68 1 5 0 107.556 103.817 3.739 0.223 0.748 N1 C8 #11 H9 68 1 5 0 107.654 103.817 3.837 0.235 0.748 N1 C8 #11 H10 68 1 5 0 108.339 103.817 4.522 0.325 0.748 H8 C8 #11 H9 5 1 5 0 110.442 108.836 1.606 0.029 0.516 H8 C8 #11 H10 5 1 5 0 111.442 108.836 2.606 0.075 0.516 H9 C8 #11 H10 5 1 5 0 111.238 108.836 2.402 0.064 0.516 N1 C9 #12 H11 68 1 5 0 108.214 103.817 4.397 0.307 0.748 N1 C9 #12 H12 68 1 5 0 107.461 103.817 3.644 0.212 0.748 N1 C9 #12 H13 68 1 5 0 108.159 103.817 4.342 0.300 0.748 H11 C9 #12 H12 5 1 5 0 109.804 108.836 0.968 0.011 0.516 H11 C9 #12 H13 5 1 5 0 111.778 108.836 2.942 0.096 0.516 H12 C9 #12 H13 5 1 5 0 111.266 108.836 2.430 0.066 0.516 C4 C10 #13 H14 37 1 5 0 110.912 109.491 1.421 0.027 0.627 C4 C10 #13 H15 37 1 5 0 109.992 109.491 0.501 0.003 0.627 C4 C10 #13 H16 37 1 5 0 110.882 109.491 1.391 0.026 0.627 H14 C10 #13 H15 5 1 5 0 108.892 108.836 0.056 0.000 0.516 H14 C10 #13 H16 5 1 5 0 107.202 108.836 -1.634 0.031 0.516 H15 C10 #13 H16 5 1 5 0 108.883 108.836 0.047 0.000 0.516 C6 C11 #14 H17 37 1 5 0 110.322 109.491 0.831 0.009 0.627 C6 C11 #14 H18 37 1 5 0 111.509 109.491 2.018 0.055 0.627 C6 C11 #14 H19 37 1 5 0 110.240 109.491 0.749 0.008 0.627 H17 C11 #14 H18 5 1 5 0 107.550 108.836 -1.286 0.019 0.516 H17 C11 #14 H19 5 1 5 0 109.421 108.836 0.585 0.004 0.516 H18 C11 #14 H19 5 1 5 0 107.712 108.836 -1.124 0.014 0.516 TOTAL ANGLE STRAIN ENERGY = 4.6690 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 H3 37 6 29 0 108.863 3.454 -0.007 -0.016 0.241 H3 O1 #1 C1 29 6 37 0 108.863 3.454 0.022 0.025 0.130 O2 N1 #3 C7 32 68 1 0 111.314 0.557 0.029 0.021 0.503 C7 N1 #3 O2 1 68 32 0 111.314 0.557 0.046 -0.003 -0.047 O2 N1 #3 C8 32 68 1 0 107.854 -2.903 0.029 -0.107 0.503 C8 N1 #3 O2 1 68 32 0 107.854 -2.903 0.027 0.009 -0.047 O2 N1 #3 C9 32 68 1 0 109.578 -1.179 0.029 -0.044 0.503 C9 N1 #3 O2 1 68 32 0 109.578 -1.179 0.027 0.004 -0.047 C7 N1 #3 C8 1 68 1 0 108.568 0.330 0.046 0.008 0.217 C8 N1 #3 C7 1 68 1 0 108.568 0.330 0.027 0.005 0.217 C7 N1 #3 C9 1 68 1 0 110.649 2.411 0.046 0.061 0.217 C9 N1 #3 C7 1 68 1 0 110.649 2.411 0.027 0.036 0.217 C8 N1 #3 C9 1 68 1 0 108.796 0.558 0.027 0.008 0.217 C9 N1 #3 C8 1 68 1 0 108.796 0.558 0.027 0.008 0.217 O1 C1 #4 C2 6 37 37 0 121.325 4.830 -0.007 -0.075 0.830 C2 C1 #4 O1 37 37 6 0 121.325 4.830 0.027 0.113 0.339 O1 C1 #4 C6 6 37 37 0 117.253 0.758 -0.007 -0.012 0.830 C6 C1 #4 O1 37 37 6 0 117.253 0.758 0.027 0.017 0.339 C2 C1 #4 C6 37 37 37 0 121.419 1.442 0.027 -0.041 -0.411 C6 C1 #4 C2 37 37 37 0 121.419 1.442 0.027 -0.040 -0.411 C1 C2 #5 C3 37 37 37 0 118.341 -1.636 0.027 0.046 -0.411 C3 C2 #5 C1 37 37 37 0 118.341 -1.636 0.033 0.055 -0.411 C1 C2 #5 C7 37 37 1 0 122.463 2.044 0.027 0.044 0.311 C7 C2 #5 C1 1 37 37 0 122.463 2.044 0.024 0.059 0.485 C3 C2 #5 C7 37 37 1 0 119.152 -1.267 0.033 -0.032 0.311 C7 C2 #5 C3 1 37 37 0 119.152 -1.267 0.024 -0.036 0.485 C2 C3 #6 C4 37 37 37 0 121.208 1.231 0.033 -0.042 -0.411 C4 C3 #6 C2 37 37 37 0 121.208 1.231 0.027 -0.034 -0.411 C2 C3 #6 H4 37 37 5 0 119.952 -0.619 0.033 -0.013 0.250 H4 C3 #6 C2 5 37 37 0 119.952 -0.619 0.004 -0.002 0.279 C4 C3 #6 H4 37 37 5 0 118.838 -1.733 0.027 -0.029 0.250 H4 C3 #6 C4 5 37 37 0 118.838 -1.733 0.004 -0.005 0.279 C3 C4 #7 C5 37 37 37 0 119.141 -0.836 0.027 0.023 -0.411 C5 C4 #7 C3 37 37 37 0 119.141 -0.836 0.025 0.022 -0.411 C3 C4 #7 C10 37 37 1 0 120.515 0.096 0.027 0.002 0.311 C10 C4 #7 C3 1 37 37 0 120.515 0.096 0.014 0.002 0.485 C5 C4 #7 C10 37 37 1 0 120.269 -0.150 0.025 -0.003 0.311 C10 C4 #7 C5 1 37 37 0 120.269 -0.150 0.014 -0.003 0.485 C4 C5 #8 C6 37 37 37 0 120.850 0.873 0.025 -0.023 -0.411 C6 C5 #8 C4 37 37 37 0 120.850 0.873 0.027 -0.024 -0.411 C4 C5 #8 H5 37 37 5 0 119.614 -0.957 0.025 -0.015 0.250 H5 C5 #8 C4 5 37 37 0 119.614 -0.957 0.004 -0.003 0.279 C6 C5 #8 H5 37 37 5 0 119.536 -1.035 0.027 -0.017 0.250 H5 C5 #8 C6 5 37 37 0 119.536 -1.035 0.004 -0.003 0.279 C1 C6 #9 C5 37 37 37 0 119.012 -0.965 0.027 0.027 -0.411 C5 C6 #9 C1 37 37 37 0 119.012 -0.965 0.027 0.027 -0.411 C1 C6 #9 C11 37 37 1 0 120.684 0.265 0.027 0.006 0.311 C11 C6 #9 C1 1 37 37 0 120.684 0.265 0.016 0.005 0.485 C5 C6 #9 C11 37 37 1 0 120.301 -0.118 0.027 -0.002 0.311 C11 C6 #9 C5 1 37 37 0 120.301 -0.118 0.016 -0.002 0.485 N1 C7 #10 C2 68 1 37 0 116.677 6.694 0.046 0.234 0.300 C2 C7 #10 N1 37 1 68 0 116.677 6.694 0.024 0.119 0.300 N1 C7 #10 H6 68 1 5 0 105.515 1.698 0.046 0.043 0.216 H6 C7 #10 N1 5 1 68 0 105.515 1.698 0.004 0.001 0.041 N1 C7 #10 H7 68 1 5 0 106.004 2.187 0.046 0.055 0.216 H7 C7 #10 N1 5 1 68 0 106.004 2.187 0.004 0.001 0.041 C2 C7 #10 H6 37 1 5 0 110.698 1.207 0.024 0.021 0.287 H6 C7 #10 C2 5 1 37 0 110.698 1.207 0.004 0.001 0.074 C2 C7 #10 H7 37 1 5 0 109.599 0.108 0.024 0.002 0.287 H7 C7 #10 C2 5 1 37 0 109.599 0.108 0.004 0.000 0.074 H6 C7 #10 H7 5 1 5 0 107.916 -0.920 0.004 -0.001 0.115 H7 C7 #10 H6 5 1 5 0 107.916 -0.920 0.004 -0.001 0.115 N1 C8 #11 H8 68 1 5 0 107.556 3.739 0.027 0.055 0.216 H8 C8 #11 N1 5 1 68 0 107.556 3.739 0.000 0.000 0.041 N1 C8 #11 H9 68 1 5 0 107.654 3.837 0.027 0.057 0.216 H9 C8 #11 N1 5 1 68 0 107.654 3.837 0.001 0.000 0.041 N1 C8 #11 H10 68 1 5 0 108.339 4.522 0.027 0.067 0.216 H10 C8 #11 N1 5 1 68 0 108.339 4.522 0.000 0.000 0.041 H8 C8 #11 H9 5 1 5 0 110.442 1.606 0.000 0.000 0.115 H9 C8 #11 H8 5 1 5 0 110.442 1.606 0.001 0.000 0.115 H8 C8 #11 H10 5 1 5 0 111.442 2.606 0.000 0.000 0.115 H10 C8 #11 H8 5 1 5 0 111.442 2.606 0.000 0.000 0.115 H9 C8 #11 H10 5 1 5 0 111.238 2.402 0.001 0.000 0.115 H10 C8 #11 H9 5 1 5 0 111.238 2.402 0.000 0.000 0.115 N1 C9 #12 H11 68 1 5 0 108.214 4.397 0.027 0.065 0.216 H11 C9 #12 N1 5 1 68 0 108.214 4.397 -0.001 0.000 0.041 N1 C9 #12 H12 68 1 5 0 107.461 3.644 0.027 0.054 0.216 H12 C9 #12 N1 5 1 68 0 107.461 3.644 0.001 0.000 0.041 N1 C9 #12 H13 68 1 5 0 108.159 4.342 0.027 0.064 0.216 H13 C9 #12 N1 5 1 68 0 108.159 4.342 0.000 0.000 0.041 H11 C9 #12 H12 5 1 5 0 109.804 0.968 -0.001 0.000 0.115 H12 C9 #12 H11 5 1 5 0 109.804 0.968 0.001 0.000 0.115 H11 C9 #12 H13 5 1 5 0 111.778 2.942 -0.001 -0.001 0.115 H13 C9 #12 H11 5 1 5 0 111.778 2.942 0.000 0.000 0.115 H12 C9 #12 H13 5 1 5 0 111.266 2.430 0.001 0.000 0.115 H13 C9 #12 H12 5 1 5 0 111.266 2.430 0.000 0.000 0.115 C4 C10 #13 H14 37 1 5 0 110.912 1.421 0.014 0.015 0.287 H14 C10 #13 C4 5 1 37 0 110.912 1.421 0.002 0.001 0.074 C4 C10 #13 H15 37 1 5 0 109.992 0.501 0.014 0.005 0.287 H15 C10 #13 C4 5 1 37 0 109.992 0.501 0.001 0.000 0.074 C4 C10 #13 H16 37 1 5 0 110.882 1.391 0.014 0.014 0.287 H16 C10 #13 C4 5 1 37 0 110.882 1.391 0.002 0.001 0.074 H14 C10 #13 H15 5 1 5 0 108.892 0.056 0.002 0.000 0.115 H15 C10 #13 H14 5 1 5 0 108.892 0.056 0.001 0.000 0.115 H14 C10 #13 H16 5 1 5 0 107.202 -1.634 0.002 -0.001 0.115 H16 C10 #13 H14 5 1 5 0 107.202 -1.634 0.002 -0.001 0.115 H15 C10 #13 H16 5 1 5 0 108.883 0.047 0.001 0.000 0.115 H16 C10 #13 H15 5 1 5 0 108.883 0.047 0.002 0.000 0.115 C6 C11 #14 H17 37 1 5 0 110.322 0.831 0.016 0.010 0.287 H17 C11 #14 C6 5 1 37 0 110.322 0.831 0.002 0.000 0.074 C6 C11 #14 H18 37 1 5 0 111.509 2.018 0.016 0.024 0.287 H18 C11 #14 C6 5 1 37 0 111.509 2.018 0.002 0.001 0.074 C6 C11 #14 H19 37 1 5 0 110.240 0.749 0.016 0.009 0.287 H19 C11 #14 C6 5 1 37 0 110.240 0.749 0.002 0.000 0.074 H17 C11 #14 H18 5 1 5 0 107.550 -1.286 0.002 -0.001 0.115 H18 C11 #14 H17 5 1 5 0 107.550 -1.286 0.002 -0.001 0.115 H17 C11 #14 H19 5 1 5 0 109.421 0.585 0.002 0.000 0.115 H19 C11 #14 H17 5 1 5 0 109.421 0.585 0.002 0.000 0.115 H18 C11 #14 H19 5 1 5 0 107.712 -1.124 0.002 -0.001 0.115 H19 C11 #14 H18 5 1 5 0 107.712 -1.124 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9179 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 C6 #9 6 37 37 37 -0.486 0.000 0.048 O1 C1 C6 C2 #5 6 37 37 37 0.467 0.000 0.048 C2 C1 C6 O1 #1 37 37 37 6 -0.486 0.000 0.048 C1 C2 C3 C7 #10 37 37 37 1 2.071 0.004 0.040 C1 C2 C7 C3 #6 37 37 1 37 -2.160 0.004 0.040 C3 C2 C7 C1 #4 37 37 1 37 2.087 0.004 0.040 C2 C3 C4 H4 #16 37 37 37 5 0.473 0.000 0.015 C2 C3 H4 C4 #7 37 37 5 37 -0.467 0.000 0.015 C4 C3 H4 C2 #5 37 37 5 37 0.462 0.000 0.015 C3 C4 C5 C10 #13 37 37 37 1 2.719 0.006 0.040 C3 C4 C10 C5 #8 37 37 1 37 -2.756 0.007 0.040 C5 C4 C10 C3 #6 37 37 1 37 2.749 0.007 0.040 C4 C5 C6 H5 #17 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #9 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #7 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 C11 #14 37 37 37 1 0.467 0.000 0.040 C1 C6 C11 C5 #8 37 37 1 37 -0.474 0.000 0.040 C5 C6 C11 C1 #4 37 37 1 37 0.473 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0330 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #4 C2 #5 C3 6 37 37 37 0 -179.507 0.001 0.000 7.000 0.000 O1 C1 #4 C2 #5 C7 6 37 37 1 0 2.948 0.019 0.000 7.000 0.000 O1 C1 #4 C6 #9 C5 6 37 37 37 0 179.252 0.001 0.000 7.000 0.000 O1 C1 #4 C6 #9 C11 6 37 37 1 0 -0.206 0.000 0.000 7.000 0.000 O2 N1 #3 C7 #10 C2 32 68 1 37 0 66.509 0.012 0.000 0.000 0.400 O2 N1 #3 C7 #10 H6 32 68 1 5 0 -170.125 0.013 0.072 0.218 0.093 O2 N1 #3 C7 #10 H7 32 68 1 5 0 -55.810 0.207 0.072 0.218 0.093 O2 N1 #3 C8 #11 H8 32 68 1 5 0 61.639 0.222 0.072 0.218 0.093 O2 N1 #3 C8 #11 H9 32 68 1 5 0 -57.381 0.210 0.072 0.218 0.093 O2 N1 #3 C8 #11 H10 32 68 1 5 0 -177.777 0.001 0.072 0.218 0.093 O2 N1 #3 C9 #12 H11 32 68 1 5 0 -56.667 0.209 0.072 0.218 0.093 O2 N1 #3 C9 #12 H12 32 68 1 5 0 61.849 0.223 0.072 0.218 0.093 O2 N1 #3 C9 #12 H13 32 68 1 5 0 -177.931 0.001 0.072 0.218 0.093 N1 C7 #10 C2 #5 C1 68 1 37 37 0 -64.263 0.002 0.000 0.000 0.200 N1 C7 #10 C2 #5 C3 68 1 37 37 0 118.211 0.200 0.000 0.000 0.200 C1 C2 #5 C3 #6 C4 37 37 37 37 0 0.451 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 H4 37 37 37 5 0 -179.003 0.002 0.000 7.000 0.000 C1 C2 #5 C7 #10 H6 37 37 1 5 0 175.083 0.003 0.000 -0.420 0.391 C1 C2 #5 C7 #10 H7 37 37 1 5 0 56.162 -0.286 0.000 -0.420 0.391 C1 C6 #9 C5 #8 C4 37 37 37 37 0 0.013 0.000 0.000 7.000 0.000 C1 C6 #9 C5 #8 H5 37 37 37 5 0 179.984 0.000 0.000 7.000 0.000 C1 C6 #9 C11 #14 H17 37 37 1 5 0 -58.945 -0.308 0.000 -0.420 0.391 C1 C6 #9 C11 #14 H18 37 37 1 5 0 -178.388 0.000 0.000 -0.420 0.391 C1 C6 #9 C11 #14 H19 37 37 1 5 0 62.018 -0.326 0.000 -0.420 0.391 C2 C1 #4 O1 #1 H3 37 37 6 29 0 30.343 0.715 0.000 2.801 0.000 C2 C1 #4 C6 #9 C5 37 37 37 37 0 -1.296 0.004 0.000 7.000 0.000 C2 C1 #4 C6 #9 C11 37 37 37 1 0 179.247 0.001 0.000 7.000 0.000 C2 C3 #6 C4 #7 C5 37 37 37 37 0 -1.692 0.006 0.000 7.000 0.000 C2 C3 #6 C4 #7 C10 37 37 37 1 0 -178.536 0.005 0.000 7.000 0.000 C2 C7 #10 N1 #3 C8 37 1 68 1 0 -174.921 0.007 0.000 0.000 0.400 C2 C7 #10 N1 #3 C9 37 1 68 1 0 -55.591 0.005 0.000 0.000 0.400 C3 C2 #5 C1 #4 C6 37 37 37 37 0 1.063 0.002 0.000 7.000 0.000 C3 C2 #5 C7 #10 H6 37 37 1 5 0 -2.443 0.389 0.000 -0.420 0.391 C3 C2 #5 C7 #10 H7 37 37 1 5 0 -121.364 0.084 0.000 -0.420 0.391 C3 C4 #7 C5 #8 C6 37 37 37 37 0 1.452 0.004 0.000 7.000 0.000 C3 C4 #7 C5 #8 H5 37 37 37 5 0 -178.518 0.005 0.000 7.000 0.000 C3 C4 #7 C10 #13 H14 37 37 1 5 0 -150.998 0.087 0.000 -0.420 0.391 C3 C4 #7 C10 #13 H15 37 37 1 5 0 88.480 -0.240 0.000 -0.420 0.391 C3 C4 #7 C10 #13 H16 37 37 1 5 0 -32.011 0.057 0.000 -0.420 0.391 C4 C3 #6 C2 #5 C7 37 37 37 1 0 178.079 0.008 0.000 7.000 0.000 C4 C5 #8 C6 #9 C11 37 37 37 1 0 179.473 0.001 0.000 7.000 0.000 C5 C4 #7 C3 #6 H4 37 37 37 5 0 177.768 0.011 0.000 7.000 0.000 C5 C4 #7 C10 #13 H14 37 37 1 5 0 32.193 0.054 0.000 -0.420 0.391 C5 C4 #7 C10 #13 H15 37 37 1 5 0 -88.328 -0.241 0.000 -0.420 0.391 C5 C4 #7 C10 #13 H16 37 37 1 5 0 151.181 0.086 0.000 -0.420 0.391 C5 C6 #9 C11 #14 H17 37 37 1 5 0 121.605 0.086 0.000 -0.420 0.391 C5 C6 #9 C11 #14 H18 37 37 1 5 0 2.161 0.389 0.000 -0.420 0.391 C5 C6 #9 C11 #14 H19 37 37 1 5 0 -117.433 0.058 0.000 -0.420 0.391 C6 C1 #4 O1 #1 H3 37 37 6 29 0 -150.204 0.692 0.000 2.801 0.000 C6 C1 #4 C2 #5 C7 37 37 37 1 0 -176.482 0.026 0.000 7.000 0.000 C6 C5 #8 C4 #7 C10 37 37 37 1 0 178.304 0.006 0.000 7.000 0.000 C7 N1 #3 C8 #11 H8 1 68 1 5 0 -59.094 0.019 0.134 -0.112 0.329 C7 N1 #3 C8 #11 H9 1 68 1 5 0 -178.114 0.001 0.134 -0.112 0.329 C7 N1 #3 C8 #11 H10 1 68 1 5 0 61.490 0.013 0.134 -0.112 0.329 C7 N1 #3 C9 #12 H11 1 68 1 5 0 66.446 0.009 0.134 -0.112 0.329 C7 N1 #3 C9 #12 H12 1 68 1 5 0 -175.038 0.005 0.134 -0.112 0.329 C7 N1 #3 C9 #12 H13 1 68 1 5 0 -54.818 0.037 0.134 -0.112 0.329 C7 C2 #5 C3 #6 H4 1 37 37 5 0 -1.375 0.004 0.000 7.000 0.000 C8 N1 #3 C7 #10 H6 1 68 1 5 0 -51.555 0.056 0.134 -0.112 0.329 C8 N1 #3 C7 #10 H7 1 68 1 5 0 62.760 0.011 0.134 -0.112 0.329 C8 N1 #3 C9 #12 H11 1 68 1 5 0 -174.362 0.006 0.134 -0.112 0.329 C8 N1 #3 C9 #12 H12 1 68 1 5 0 -55.846 0.032 0.134 -0.112 0.329 C8 N1 #3 C9 #12 H13 1 68 1 5 0 64.374 0.009 0.134 -0.112 0.329 C9 N1 #3 C7 #10 H6 1 68 1 5 0 67.775 0.010 0.134 -0.112 0.329 C9 N1 #3 C7 #10 H7 1 68 1 5 0 -177.911 0.001 0.134 -0.112 0.329 C9 N1 #3 C8 #11 H8 1 68 1 5 0 -179.577 0.000 0.134 -0.112 0.329 C9 N1 #3 C8 #11 H9 1 68 1 5 0 61.402 0.013 0.134 -0.112 0.329 C9 N1 #3 C8 #11 H10 1 68 1 5 0 -58.994 0.019 0.134 -0.112 0.329 C10 C4 #7 C3 #6 H4 1 37 37 5 0 0.924 0.002 0.000 7.000 0.000 C10 C4 #7 C5 #8 H5 1 37 37 5 0 -1.666 0.006 0.000 7.000 0.000 C11 C6 #9 C5 #8 H5 1 37 37 5 0 -0.557 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.9637 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 19.307 35.982 71.606 -35.623 -19.525 2.850 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 2.505 2.782 4.336 -1.553 51.901 3.590 0.076 N1 #3 O1 #1 3.187 0.058 0.430 -0.372 0.983 3.682 0.073 C1 #4 O2 #2 3.116 0.493 1.097 -0.604 -6.489 3.955 0.064 C1 #4 N1 #3 3.246 0.327 0.854 -0.528 -0.112 4.015 0.066 C2 #5 O2 #2 3.065 0.635 1.306 -0.671 8.604 3.955 0.064 C3 #6 O1 #1 3.678 -0.048 0.147 -0.195 5.336 3.936 0.063 C3 #6 O2 #2 4.357 -0.050 0.018 -0.068 8.477 3.955 0.064 C3 #6 N1 #3 3.639 -0.025 0.227 -0.252 0.182 4.015 0.066 C4 #7 O1 #1 4.166 -0.056 0.030 -0.086 6.019 3.936 0.063 C4 #7 C1 #4 2.798 3.917 5.755 -1.839 -1.035 4.193 0.068 C5 #8 O1 #1 3.646 -0.043 0.164 -0.207 5.383 3.936 0.063 C5 #8 C2 #5 2.811 3.740 5.524 -1.784 1.874 4.193 0.068 C6 #9 O2 #2 4.416 -0.047 0.015 -0.062 8.003 3.955 0.064 C6 #9 N1 #3 4.571 -0.044 0.012 -0.057 0.186 4.015 0.066 C6 #9 C3 #6 2.800 3.890 5.721 -1.831 1.881 4.193 0.068 C7 #10 O1 #1 2.926 0.659 1.363 -0.704 -17.805 3.771 0.068 C7 #10 C4 #7 3.815 -0.052 0.153 -0.205 -3.694 4.075 0.067 C7 #10 C5 #8 4.320 -0.059 0.031 -0.091 -4.554 4.075 0.067 C7 #10 C6 #9 3.840 -0.055 0.141 -0.196 -3.670 4.075 0.067 C8 #11 C1 #4 4.635 -0.045 0.012 -0.057 1.497 4.075 0.067 C8 #11 C2 #5 3.859 -0.057 0.132 -0.190 -2.340 4.075 0.067 C9 #12 O1 #1 3.954 -0.063 0.037 -0.100 -11.306 3.771 0.068 C9 #12 C1 #4 3.730 -0.035 0.202 -0.237 1.856 4.075 0.067 C9 #12 C2 #5 3.022 1.197 2.118 -0.921 -2.978 4.075 0.067 C9 #12 C3 #6 3.675 -0.019 0.242 -0.261 -3.423 4.075 0.067 C10 #13 C1 #4 4.298 -0.060 0.033 -0.094 0.904 4.075 0.067 C10 #13 C2 #5 3.819 -0.053 0.151 -0.203 -1.325 4.075 0.067 C10 #13 C6 #9 3.808 -0.051 0.156 -0.207 -1.329 4.075 0.067 C11 #14 O1 #1 2.795 1.230 2.173 -0.943 -6.689 3.771 0.068 C11 #14 C2 #5 3.819 -0.053 0.151 -0.203 -1.325 4.075 0.067 C11 #14 C3 #6 4.302 -0.060 0.033 -0.093 -1.642 4.075 0.067 C11 #14 C4 #7 3.810 -0.051 0.155 -0.206 -1.329 4.075 0.067 H3 #15 O2 #2 1.519 2.442 3.345 -0.902 -71.446 2.494 0.019 H3 #15 N1 #3 2.381 -0.013 0.044 -0.057 -1.107 2.561 0.018 H3 #15 C2 #5 2.495 0.651 1.117 -0.466 -6.319 3.403 0.031 H3 #15 C6 #9 3.148 -0.021 0.083 -0.104 -5.029 3.403 0.031 H3 #15 C7 #10 2.527 0.348 0.704 -0.355 23.162 3.276 0.033 H3 #15 C9 #12 3.248 -0.033 0.037 -0.070 11.599 3.276 0.033 H4 #16 C1 #4 3.403 -0.005 0.095 -0.100 0.893 3.793 0.025 H4 #16 C5 #8 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H4 #16 C6 #9 3.888 -0.024 0.018 -0.042 -1.815 3.793 0.025 H4 #16 C7 #10 2.712 0.411 0.762 -0.351 5.404 3.599 0.028 H4 #16 C9 #12 3.769 -0.026 0.015 -0.041 3.339 3.599 0.028 H4 #16 C10 #13 2.709 0.417 0.770 -0.353 1.943 3.599 0.028 H5 #17 C1 #4 3.401 -0.004 0.096 -0.100 0.893 3.793 0.025 H5 #17 C2 #5 3.899 -0.024 0.017 -0.041 -1.810 3.793 0.025 H5 #17 C3 #6 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H5 #17 C10 #13 2.716 0.402 0.750 -0.347 1.938 3.599 0.028 H5 #17 C11 #14 2.718 0.399 0.745 -0.346 1.937 3.599 0.028 H6 #18 O2 #2 3.289 -0.034 0.047 -0.081 0.000 3.368 0.034 H6 #18 C1 #4 3.448 -0.011 0.081 -0.092 0.000 3.793 0.025 H6 #18 C3 #6 2.591 1.124 1.698 -0.574 0.000 3.793 0.025 H6 #18 C4 #7 3.990 -0.022 0.013 -0.035 0.000 3.793 0.025 H6 #18 C8 #11 2.562 0.825 1.330 -0.505 0.000 3.599 0.028 H6 #18 C9 #12 2.739 0.360 0.689 -0.330 0.000 3.599 0.028 H6 #18 H4 #16 2.322 0.186 0.398 -0.213 0.000 2.970 0.022 H7 #19 O1 #1 2.883 0.026 0.204 -0.178 0.000 3.325 0.035 H7 #19 O2 #2 2.581 0.400 0.787 -0.387 0.000 3.368 0.034 H7 #19 C1 #4 2.832 0.405 0.731 -0.326 0.000 3.793 0.025 H7 #19 C3 #6 3.235 0.034 0.173 -0.138 0.000 3.793 0.025 H7 #19 C8 #11 2.664 0.517 0.910 -0.393 0.000 3.599 0.028 H7 #19 C9 #12 3.411 -0.024 0.055 -0.080 0.000 3.599 0.028 H7 #19 H3 #15 2.548 -0.010 0.066 -0.077 0.000 2.792 0.021 H8 #20 O2 #2 2.570 0.423 0.820 -0.397 0.000 3.368 0.034 H8 #20 C7 #10 2.650 0.554 0.961 -0.407 0.000 3.599 0.028 H8 #20 C9 #12 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H8 #20 H6 #18 2.852 -0.020 0.036 -0.056 0.000 2.970 0.022 H8 #20 H7 #19 2.381 0.123 0.304 -0.181 0.000 2.970 0.022 H9 #21 O2 #2 2.538 0.504 0.935 -0.431 0.000 3.368 0.034 H9 #21 C7 #10 3.404 -0.024 0.057 -0.081 0.000 3.599 0.028 H9 #21 C9 #12 2.664 0.519 0.912 -0.394 0.000 3.599 0.028 H10 #22 O2 #2 3.268 -0.033 0.051 -0.084 0.000 3.368 0.034 H10 #22 C7 #10 2.682 0.475 0.852 -0.377 0.000 3.599 0.028 H10 #22 C9 #12 2.653 0.544 0.948 -0.404 0.000 3.599 0.028 H10 #22 H6 #18 2.311 0.201 0.420 -0.220 0.000 2.970 0.022 H10 #22 H7 #19 3.042 -0.021 0.016 -0.037 0.000 2.970 0.022 H11 #23 O1 #1 3.517 -0.032 0.017 -0.049 0.000 3.325 0.035 H11 #23 O2 #2 2.572 0.421 0.817 -0.396 0.000 3.368 0.034 H11 #23 C1 #4 3.158 0.066 0.228 -0.162 0.000 3.793 0.025 H11 #23 C2 #5 2.711 0.689 1.120 -0.431 0.000 3.793 0.025 H11 #23 C3 #6 3.297 0.016 0.138 -0.122 0.000 3.793 0.025 H11 #23 C6 #9 4.029 -0.022 0.011 -0.033 0.000 3.793 0.025 H11 #23 C7 #10 2.761 0.321 0.634 -0.313 0.000 3.599 0.028 H11 #23 C8 #11 3.391 -0.023 0.060 -0.083 0.000 3.599 0.028 H12 #24 O2 #2 2.601 0.357 0.725 -0.368 0.000 3.368 0.034 H12 #24 C2 #5 4.050 -0.021 0.011 -0.032 0.000 3.793 0.025 H12 #24 C7 #10 3.424 -0.025 0.053 -0.078 0.000 3.599 0.028 H12 #24 C8 #11 2.614 0.653 1.097 -0.444 0.000 3.599 0.028 H12 #24 H9 #21 2.356 0.148 0.341 -0.194 0.000 2.970 0.022 H12 #24 H10 #22 2.927 -0.021 0.026 -0.047 0.000 2.970 0.022 H13 #25 O2 #2 3.284 -0.034 0.048 -0.081 0.000 3.368 0.034 H13 #25 C2 #5 3.240 0.033 0.170 -0.137 0.000 3.793 0.025 H13 #25 C3 #6 3.527 -0.018 0.061 -0.079 0.000 3.793 0.025 H13 #25 C7 #10 2.664 0.519 0.912 -0.394 0.000 3.599 0.028 H13 #25 C8 #11 2.696 0.443 0.808 -0.364 0.000 3.599 0.028 H13 #25 H6 #18 2.457 0.067 0.215 -0.148 0.000 2.970 0.022 H13 #25 H9 #21 3.066 -0.021 0.014 -0.035 0.000 2.970 0.022 H13 #25 H10 #22 2.435 0.081 0.238 -0.157 0.000 2.970 0.022 H14 #26 C3 #6 3.382 -0.001 0.102 -0.104 0.000 3.793 0.025 H14 #26 C5 #8 2.675 0.800 1.269 -0.469 0.000 3.793 0.025 H14 #26 C6 #9 4.055 -0.021 0.010 -0.032 0.000 3.793 0.025 H14 #26 H5 #17 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H15 #27 C3 #6 3.022 0.156 0.371 -0.215 0.000 3.793 0.025 H15 #27 C5 #8 3.017 0.161 0.378 -0.217 0.000 3.793 0.025 H15 #27 H4 #16 3.113 -0.020 0.012 -0.032 0.000 2.970 0.022 H15 #27 H5 #17 3.122 -0.020 0.011 -0.031 0.000 2.970 0.022 H16 #28 C2 #5 4.065 -0.021 0.010 -0.031 0.000 3.793 0.025 H16 #28 C3 #6 2.679 0.786 1.250 -0.464 0.000 3.793 0.025 H16 #28 C5 #8 3.378 -0.001 0.104 -0.104 0.000 3.793 0.025 H16 #28 H4 #16 2.469 0.060 0.204 -0.143 0.000 2.970 0.022 H17 #29 O1 #1 2.766 0.097 0.331 -0.234 0.000 3.325 0.035 H17 #29 C1 #4 2.824 0.421 0.752 -0.332 0.000 3.793 0.025 H17 #29 C5 #8 3.244 0.032 0.167 -0.136 0.000 3.793 0.025 H18 #30 C1 #4 3.435 -0.009 0.085 -0.094 0.000 3.793 0.025 H18 #30 C4 #7 4.015 -0.022 0.012 -0.034 0.000 3.793 0.025 H18 #30 C5 #8 2.618 1.010 1.548 -0.538 0.000 3.793 0.025 H18 #30 H5 #17 2.354 0.150 0.345 -0.195 0.000 2.970 0.022 H19 #31 O1 #1 2.802 0.070 0.284 -0.215 0.000 3.325 0.035 H19 #31 C1 #4 2.843 0.386 0.703 -0.318 0.000 3.793 0.025 H19 #31 C5 #8 3.219 0.040 0.183 -0.143 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-(8-OXODISPIRO(2.1.2.1)OCTAN-4-YLIDENE)TETRAHYDROFURAN-2-O 981051420 New Structure Name/Conformational Index: SEJDAM RING 1 HAS 3 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 IS A 3-MEMBERED RING SUBRING 3 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 15 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CE4R C2 #2 CR3R C3 #3 C=OR C4 #4 CR3R C5 #5 CR3R C6 #6 CR3R C7 #7 CR3R C8 #8 CR3R C9 #9 C=C C10 #10 COO C11 #11 CR C12 #12 CR O1 #13 O=CR O2 #14 O=CO O3 #15 OC=O H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H9 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 30 C2 #2 22 C3 #3 3 C4 #4 22 C5 #5 22 C6 #6 22 C7 #7 22 C8 #8 22 C9 #9 2 C10 #10 3 C11 #11 1 C12 #12 1 O1 #13 7 O2 #14 7 O3 #15 6 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H9 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 O1 #13 0.000 O2 #14 0.000 O3 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H9 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.173 C2 #2 0.071 C3 #3 0.570 C4 #4 0.071 C5 #5 -0.200 C6 #6 -0.200 C7 #7 -0.200 C8 #8 -0.200 C9 #9 -0.093 C10 #10 0.706 C11 #11 0.138 C12 #12 0.280 O1 #13 -0.570 O2 #14 -0.570 O3 #15 -0.430 H1 #16 0.100 H2 #17 0.100 H3 #18 0.100 H4 #19 0.100 H5 #20 0.100 H6 #21 0.100 H7 #22 0.100 H8 #23 0.100 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H9 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 61.79335 Bond Stretching 0.61283 Angle Bending 20.94961 Out-of-Plane Bending 0.01623 Stretch-Bend -1.20941 Bond Torsion Rotatable Bonds 0.02146 Ring Bonds 11.16968 Total Torsion 11.19114 Nonbonded vdW Repulsion 25.06219 vdW Attraction -20.46803 Net vdW 4.59416 Electrostatic 25.63879 RMS gradient = 2.70E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 30 22 0 1.504 1.513 -0.009 0.025 3.785 C1 #1 C4 #4 30 22 0 1.503 1.513 -0.010 0.026 3.785 C1 #1 C9 #9 30 2 0 1.334 1.331 0.003 0.004 8.166 C2 #2 C3 #3 22 3 0 1.451 1.465 -0.014 0.069 4.593 C2 #2 C5 #5 22 22 0 1.490 1.499 -0.009 0.024 3.969 C2 #2 C6 #6 22 22 0 1.490 1.499 -0.009 0.022 3.969 C3 #3 C4 #4 3 22 0 1.454 1.465 -0.011 0.043 4.593 C3 #3 O1 #13 3 7 0 1.216 1.222 -0.006 0.039 12.950 C4 #4 C7 #7 22 22 0 1.489 1.499 -0.010 0.028 3.969 C4 #4 C8 #8 22 22 0 1.490 1.499 -0.009 0.026 3.969 C5 #5 C6 #6 22 22 0 1.513 1.499 0.014 0.052 3.969 C5 #5 H1 #16 22 5 0 1.083 1.082 0.001 0.000 5.191 C5 #5 H2 #17 22 5 0 1.085 1.082 0.003 0.003 5.191 C6 #6 H3 #18 22 5 0 1.082 1.082 0.000 0.000 5.191 C6 #6 H4 #19 22 5 0 1.085 1.082 0.003 0.004 5.191 C7 #7 C8 #8 22 22 0 1.514 1.499 0.015 0.064 3.969 C7 #7 H5 #20 22 5 0 1.084 1.082 0.002 0.002 5.191 C7 #7 H6 #21 22 5 0 1.083 1.082 0.001 0.001 5.191 C8 #8 H7 #22 22 5 0 1.084 1.082 0.002 0.002 5.191 C8 #8 H8 #23 22 5 0 1.083 1.082 0.001 0.000 5.191 C9 #9 C10 #10 2 3 1 1.477 1.468 0.009 0.027 4.565 C9 #9 C11 #11 2 1 0 1.479 1.482 -0.003 0.003 4.539 C10 #10 O2 #14 3 7 0 1.214 1.222 -0.008 0.054 12.950 C10 #10 O3 #15 3 6 0 1.366 1.355 0.011 0.046 5.801 C11 #11 C12 #12 1 1 0 1.507 1.508 -0.001 0.001 4.258 C11 #11 H11 #25 1 5 0 1.092 1.093 -0.001 0.001 4.766 C11 #11 H12 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C12 #12 O3 #15 1 6 0 1.429 1.418 0.011 0.041 5.047 C12 #12 H10 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C12 #12 H9 #27 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 0.6128 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 22 30 22 4 87.821 93.007 -5.186 0.720 1.179 C2 C1 #1 C9 22 30 2 0 133.596 131.100 2.496 0.099 0.737 C4 C1 #1 C9 22 30 2 0 138.583 131.100 7.483 0.857 0.737 C1 C2 #2 C3 30 22 3 4 90.254 89.217 1.037 0.030 1.301 C1 C2 #2 C5 30 22 22 0 130.140 124.514 5.626 0.518 0.777 C1 C2 #2 C6 30 22 22 0 130.889 124.514 6.375 0.661 0.777 C3 C2 #2 C5 3 22 22 0 124.659 119.252 5.407 0.531 0.861 C3 C2 #2 C6 3 22 22 0 123.884 119.252 4.632 0.392 0.861 C5 C2 #2 C6 22 22 22 3 61.007 60.000 1.007 0.004 0.171 C2 C3 #3 C4 22 3 22 4 91.778 83.915 7.863 1.917 1.496 C2 C3 #3 O1 22 3 7 0 133.848 121.851 11.997 3.160 1.093 C4 C3 #3 O1 22 3 7 0 134.373 121.851 12.522 3.429 1.093 C1 C4 #4 C3 30 22 3 4 90.146 89.217 0.929 0.024 1.301 C1 C4 #4 C7 30 22 22 0 131.020 124.514 6.506 0.688 0.777 C1 C4 #4 C8 30 22 22 0 131.551 124.514 7.037 0.802 0.777 C3 C4 #4 C7 3 22 22 0 123.884 119.252 4.632 0.392 0.861 C3 C4 #4 C8 3 22 22 0 123.090 119.252 3.838 0.271 0.861 C7 C4 #4 C8 22 22 22 3 61.103 60.000 1.103 0.005 0.171 C2 C5 #5 C6 22 22 22 3 59.511 60.000 -0.489 0.001 0.171 C2 C5 #5 H1 22 22 5 0 118.699 117.875 0.824 0.009 0.583 C2 C5 #5 H2 22 22 5 0 118.077 117.875 0.202 0.001 0.583 C6 C5 #5 H1 22 22 5 0 117.956 117.875 0.081 0.000 0.583 C6 C5 #5 H2 22 22 5 0 117.707 117.875 -0.168 0.000 0.583 H1 C5 #5 H2 5 22 5 0 114.253 114.938 -0.685 0.002 0.242 C2 C6 #6 C5 22 22 22 3 59.481 60.000 -0.519 0.001 0.171 C2 C6 #6 H3 22 22 5 0 119.039 117.875 1.164 0.017 0.583 C2 C6 #6 H4 22 22 5 0 118.077 117.875 0.202 0.001 0.583 C5 C6 #6 H3 22 22 5 0 118.119 117.875 0.244 0.001 0.583 C5 C6 #6 H4 22 22 5 0 117.565 117.875 -0.310 0.001 0.583 H3 C6 #6 H4 5 22 5 0 114.040 114.938 -0.898 0.004 0.242 C4 C7 #7 C8 22 22 22 3 59.462 60.000 -0.538 0.001 0.171 C4 C7 #7 H5 22 22 5 0 118.427 117.875 0.552 0.004 0.583 C4 C7 #7 H6 22 22 5 0 118.982 117.875 1.107 0.016 0.583 C8 C7 #7 H5 22 22 5 0 117.599 117.875 -0.276 0.001 0.583 C8 C7 #7 H6 22 22 5 0 117.432 117.875 -0.443 0.003 0.583 H5 C7 #7 H6 5 22 5 0 114.241 114.938 -0.697 0.003 0.242 C4 C8 #8 C7 22 22 22 3 59.436 60.000 -0.564 0.001 0.171 C4 C8 #8 H7 22 22 5 0 118.434 117.875 0.559 0.004 0.583 C4 C8 #8 H8 22 22 5 0 119.050 117.875 1.175 0.017 0.583 C7 C8 #8 H7 22 22 5 0 117.572 117.875 -0.303 0.001 0.583 C7 C8 #8 H8 22 22 5 0 117.785 117.875 -0.090 0.000 0.583 H7 C8 #8 H8 5 22 5 0 114.016 114.938 -0.922 0.005 0.242 C1 C9 #9 C10 30 2 3 1 122.494 112.209 10.285 2.206 1.025 C1 C9 #9 C11 30 2 1 0 129.662 124.605 5.057 0.447 0.826 C10 C9 #9 C11 3 2 1 1 107.812 116.104 -8.292 1.113 0.698 C9 C10 #10 O2 2 3 7 1 128.257 122.623 5.634 0.626 0.936 C9 C10 #10 O3 2 3 6 1 107.105 106.510 0.595 0.007 0.932 O2 C10 #10 O3 7 3 6 0 124.625 124.425 0.200 0.001 1.155 C9 C11 #11 C12 2 1 1 0 100.478 109.445 -8.967 1.379 0.736 C9 C11 #11 H11 2 1 5 0 115.072 110.292 4.780 0.306 0.632 C9 C11 #11 H12 2 1 5 0 109.514 110.292 -0.778 0.008 0.632 C12 C11 #11 H11 1 1 5 0 112.098 110.549 1.549 0.033 0.636 C12 C11 #11 H12 1 1 5 0 110.571 110.549 0.022 0.000 0.636 H11 C11 #11 H12 5 1 5 0 108.877 108.836 0.041 0.000 0.516 C11 C12 #12 O3 1 1 6 0 106.110 108.133 -2.023 0.090 0.992 C11 C12 #12 H10 1 1 5 0 111.697 110.549 1.148 0.018 0.636 C11 C12 #12 H9 1 1 5 0 112.419 110.549 1.870 0.048 0.636 O3 C12 #12 H10 6 1 5 0 109.480 108.577 0.903 0.014 0.781 O3 C12 #12 H9 6 1 5 0 108.559 108.577 -0.018 0.000 0.781 H10 C12 #12 H9 5 1 5 0 108.490 108.836 -0.346 0.001 0.516 C10 O3 #15 C12 3 6 1 0 109.770 108.055 1.715 0.059 0.923 TOTAL ANGLE STRAIN ENERGY = 20.9496 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 22 30 22 4 87.821 -5.186 -0.009 0.037 0.300 C4 C1 #1 C2 22 30 22 4 87.821 -5.186 -0.010 0.038 0.300 C2 C1 #1 C9 22 30 2 0 133.596 2.496 -0.009 -0.018 0.300 C9 C1 #1 C2 2 30 22 0 133.596 2.496 0.003 0.005 0.300 C4 C1 #1 C9 22 30 2 0 138.583 7.483 -0.010 -0.054 0.300 C9 C1 #1 C4 2 30 22 0 138.583 7.483 0.003 0.014 0.300 C1 C2 #2 C3 30 22 3 4 90.254 1.037 -0.009 -0.007 0.300 C3 C2 #2 C1 3 22 30 4 90.254 1.037 -0.014 -0.011 0.300 C1 C2 #2 C5 30 22 22 0 130.140 5.626 -0.009 -0.040 0.300 C5 C2 #2 C1 22 22 30 0 130.140 5.626 -0.009 -0.039 0.300 C1 C2 #2 C6 30 22 22 0 130.889 6.375 -0.009 -0.045 0.300 C6 C2 #2 C1 22 22 30 0 130.889 6.375 -0.009 -0.042 0.300 C3 C2 #2 C5 3 22 22 0 124.659 5.407 -0.014 -0.058 0.300 C5 C2 #2 C3 22 22 3 0 124.659 5.407 -0.009 -0.037 0.300 C3 C2 #2 C6 3 22 22 0 123.884 4.632 -0.014 -0.050 0.300 C6 C2 #2 C3 22 22 3 0 123.884 4.632 -0.009 -0.030 0.300 C2 C3 #3 C4 22 3 22 4 91.778 7.863 -0.014 -0.085 0.300 C4 C3 #3 C2 22 3 22 4 91.778 7.863 -0.011 -0.067 0.300 C2 C3 #3 O1 22 3 7 0 133.848 11.997 -0.014 -0.129 0.300 O1 C3 #3 C2 7 3 22 0 133.848 11.997 -0.006 -0.058 0.300 C4 C3 #3 O1 22 3 7 0 134.373 12.522 -0.011 -0.106 0.300 O1 C3 #3 C4 7 3 22 0 134.373 12.522 -0.006 -0.061 0.300 C1 C4 #4 C3 30 22 3 4 90.146 0.929 -0.010 -0.007 0.300 C3 C4 #4 C1 3 22 30 4 90.146 0.929 -0.011 -0.008 0.300 C1 C4 #4 C7 30 22 22 0 131.020 6.506 -0.010 -0.047 0.300 C7 C4 #4 C1 22 22 30 0 131.020 6.506 -0.010 -0.048 0.300 C1 C4 #4 C8 30 22 22 0 131.551 7.037 -0.010 -0.051 0.300 C8 C4 #4 C1 22 22 30 0 131.551 7.037 -0.009 -0.050 0.300 C3 C4 #4 C7 3 22 22 0 123.884 4.632 -0.011 -0.039 0.300 C7 C4 #4 C3 22 22 3 0 123.884 4.632 -0.010 -0.034 0.300 C3 C4 #4 C8 3 22 22 0 123.090 3.838 -0.011 -0.033 0.300 C8 C4 #4 C3 22 22 3 0 123.090 3.838 -0.009 -0.027 0.300 C2 C5 #5 H1 22 22 5 0 118.699 0.824 -0.009 -0.002 0.108 H1 C5 #5 C2 5 22 22 0 118.699 0.824 0.001 0.000 0.181 C2 C5 #5 H2 22 22 5 0 118.077 0.202 -0.009 -0.001 0.108 H2 C5 #5 C2 5 22 22 0 118.077 0.202 0.003 0.000 0.181 C6 C5 #5 H1 22 22 5 0 117.956 0.081 0.014 0.000 0.108 H1 C5 #5 C6 5 22 22 0 117.956 0.081 0.001 0.000 0.181 C6 C5 #5 H2 22 22 5 0 117.707 -0.168 0.014 -0.001 0.108 H2 C5 #5 C6 5 22 22 0 117.707 -0.168 0.003 0.000 0.181 H1 C5 #5 H2 5 22 5 0 114.253 -0.685 0.001 0.000 0.254 H2 C5 #5 H1 5 22 5 0 114.253 -0.685 0.003 -0.001 0.254 C2 C6 #6 H3 22 22 5 0 119.039 1.164 -0.009 -0.003 0.108 H3 C6 #6 C2 5 22 22 0 119.039 1.164 0.000 0.000 0.181 C2 C6 #6 H4 22 22 5 0 118.077 0.202 -0.009 0.000 0.108 H4 C6 #6 C2 5 22 22 0 118.077 0.202 0.003 0.000 0.181 C5 C6 #6 H3 22 22 5 0 118.119 0.244 0.014 0.001 0.108 H3 C6 #6 C5 5 22 22 0 118.119 0.244 0.000 0.000 0.181 C5 C6 #6 H4 22 22 5 0 117.565 -0.310 0.014 -0.001 0.108 H4 C6 #6 C5 5 22 22 0 117.565 -0.310 0.003 0.000 0.181 H3 C6 #6 H4 5 22 5 0 114.040 -0.898 0.000 0.000 0.254 H4 C6 #6 H3 5 22 5 0 114.040 -0.898 0.003 -0.002 0.254 C4 C7 #7 H5 22 22 5 0 118.427 0.552 -0.010 -0.001 0.108 H5 C7 #7 C4 5 22 22 0 118.427 0.552 0.002 0.001 0.181 C4 C7 #7 H6 22 22 5 0 118.982 1.107 -0.010 -0.003 0.108 H6 C7 #7 C4 5 22 22 0 118.982 1.107 0.001 0.001 0.181 C8 C7 #7 H5 22 22 5 0 117.599 -0.276 0.015 -0.001 0.108 H5 C7 #7 C8 5 22 22 0 117.599 -0.276 0.002 0.000 0.181 C8 C7 #7 H6 22 22 5 0 117.432 -0.443 0.015 -0.002 0.108 H6 C7 #7 C8 5 22 22 0 117.432 -0.443 0.001 0.000 0.181 H5 C7 #7 H6 5 22 5 0 114.241 -0.697 0.002 -0.001 0.254 H6 C7 #7 H5 5 22 5 0 114.241 -0.697 0.001 -0.001 0.254 C4 C8 #8 H7 22 22 5 0 118.434 0.559 -0.009 -0.001 0.108 H7 C8 #8 C4 5 22 22 0 118.434 0.559 0.002 0.001 0.181 C4 C8 #8 H8 22 22 5 0 119.050 1.175 -0.009 -0.003 0.108 H8 C8 #8 C4 5 22 22 0 119.050 1.175 0.001 0.001 0.181 C7 C8 #8 H7 22 22 5 0 117.572 -0.303 0.015 -0.001 0.108 H7 C8 #8 C7 5 22 22 0 117.572 -0.303 0.002 0.000 0.181 C7 C8 #8 H8 22 22 5 0 117.785 -0.090 0.015 0.000 0.108 H8 C8 #8 C7 5 22 22 0 117.785 -0.090 0.001 0.000 0.181 H7 C8 #8 H8 5 22 5 0 114.016 -0.922 0.002 -0.001 0.254 H8 C8 #8 H7 5 22 5 0 114.016 -0.922 0.001 -0.001 0.254 C1 C9 #9 C10 30 2 3 1 122.494 10.285 0.003 0.020 0.300 C10 C9 #9 C1 3 2 30 1 122.494 10.285 0.009 0.071 0.300 C1 C9 #9 C11 30 2 1 0 129.662 5.057 0.003 0.010 0.300 C11 C9 #9 C1 1 2 30 0 129.662 5.057 -0.003 -0.012 0.300 C10 C9 #9 C11 3 2 1 2 107.812 -8.292 0.009 -0.055 0.292 C11 C9 #9 C10 1 2 3 2 107.812 -8.292 -0.003 0.015 0.244 C9 C10 #10 O2 2 3 7 1 128.257 5.634 0.009 0.028 0.214 O2 C10 #10 C9 7 3 2 1 128.257 5.634 -0.008 -0.085 0.794 C9 C10 #10 O3 2 3 6 1 107.105 0.595 0.009 0.006 0.429 O3 C10 #10 C9 6 3 2 1 107.105 0.595 0.011 0.008 0.473 O2 C10 #10 O3 7 3 6 0 124.625 0.200 -0.008 -0.002 0.578 O3 C10 #10 O2 6 3 7 0 124.625 0.200 0.011 0.003 0.494 C9 C11 #11 C12 2 1 1 0 100.478 -8.967 -0.003 0.013 0.197 C12 C11 #11 C9 1 1 2 0 100.478 -8.967 -0.001 0.005 0.136 C9 C11 #11 H11 2 1 5 0 115.072 4.780 -0.003 -0.009 0.234 H11 C11 #11 C9 5 1 2 0 115.072 4.780 -0.001 -0.001 0.088 C9 C11 #11 H12 2 1 5 0 109.514 -0.778 -0.003 0.001 0.234 H12 C11 #11 C9 5 1 2 0 109.514 -0.778 0.003 0.000 0.088 C12 C11 #11 H11 1 1 5 0 112.098 1.549 -0.001 -0.001 0.227 H11 C11 #11 C12 5 1 1 0 112.098 1.549 -0.001 0.000 0.070 C12 C11 #11 H12 1 1 5 0 110.571 0.022 -0.001 0.000 0.227 H12 C11 #11 C12 5 1 1 0 110.571 0.022 0.003 0.000 0.070 H11 C11 #11 H12 5 1 5 0 108.877 0.041 -0.001 0.000 0.115 H12 C11 #11 H11 5 1 5 0 108.877 0.041 0.003 0.000 0.115 C11 C12 #12 O3 1 1 6 0 106.110 -2.023 -0.001 0.001 0.173 O3 C12 #12 C11 6 1 1 0 106.110 -2.023 0.011 -0.023 0.417 C11 C12 #12 H10 1 1 5 0 111.697 1.148 -0.001 -0.001 0.227 H10 C12 #12 C11 5 1 1 0 111.697 1.148 0.001 0.000 0.070 C11 C12 #12 H9 1 1 5 0 112.419 1.870 -0.001 -0.002 0.227 H9 C12 #12 C11 5 1 1 0 112.419 1.870 0.003 0.001 0.070 O3 C12 #12 H10 6 1 5 0 109.480 0.903 0.011 0.011 0.436 H10 C12 #12 O3 5 1 6 0 109.480 0.903 0.001 0.000 0.013 O3 C12 #12 H9 6 1 5 0 108.559 -0.018 0.011 0.000 0.436 H9 C12 #12 O3 5 1 6 0 108.559 -0.018 0.003 0.000 0.013 H10 C12 #12 H9 5 1 5 0 108.490 -0.346 0.001 0.000 0.115 H9 C12 #12 H10 5 1 5 0 108.490 -0.346 0.003 0.000 0.115 C10 O3 #15 C12 3 6 1 0 109.770 1.715 0.011 0.012 0.252 C12 O3 #15 C10 1 6 3 0 109.770 1.715 0.011 -0.007 -0.153 TOTAL STRETCH-BEND STRAIN ENERGY = -1.2094 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C4 C9 #9 22 30 22 2 0.106 0.000 0.010 C2 C1 C9 C4 #4 22 30 2 22 -0.147 0.000 0.010 C4 C1 C9 C2 #2 22 30 2 22 0.161 0.000 0.010 C2 C3 C4 O1 #13 22 3 22 7 0.149 0.000 0.130 C2 C3 O1 C4 #4 22 3 7 22 -0.207 0.000 0.130 C4 C3 O1 C2 #2 22 3 7 22 0.208 0.000 0.130 C1 C9 C10 C11 #11 30 2 3 1 -1.792 0.002 0.026 C1 C9 C11 C10 #10 30 2 1 3 1.963 0.002 0.026 C10 C9 C11 C1 #1 3 2 1 30 -1.587 0.001 0.026 C9 C10 O2 O3 #15 2 3 7 6 1.204 0.004 0.127 C9 C10 O3 O2 #14 2 3 6 7 -0.989 0.003 0.127 O2 C10 O3 C9 #9 7 3 6 2 1.149 0.004 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0162 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 30 22 3 22 4 0.080 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 O1 30 22 3 7 0 -179.713 0.000 0.000 0.400 0.400 C1 C2 #2 C5 #5 C6 30 22 22 22 0 120.774 0.236 0.000 0.000 0.236 C1 C2 #2 C5 #5 H1 30 22 22 5 0 13.445 0.208 0.000 0.000 0.236 C1 C2 #2 C5 #5 H2 30 22 22 5 0 -131.922 0.214 0.000 0.000 0.236 C1 C2 #2 C6 #6 C5 30 22 22 22 0 -119.675 0.236 0.000 0.000 0.236 C1 C2 #2 C6 #6 H3 30 22 22 5 0 -12.309 0.212 0.000 0.000 0.236 C1 C2 #2 C6 #6 H4 30 22 22 5 0 133.205 0.209 0.000 0.000 0.236 C1 C4 #4 C3 #3 C2 30 22 3 22 4 -0.080 0.000 0.000 0.000 0.000 C1 C4 #4 C3 #3 O1 30 22 3 7 0 179.711 0.000 0.000 0.400 0.400 C1 C4 #4 C7 #7 C8 30 22 22 22 0 121.600 0.236 0.000 0.000 0.236 C1 C4 #4 C7 #7 H5 30 22 22 5 0 -131.404 0.216 0.000 0.000 0.236 C1 C4 #4 C7 #7 H6 30 22 22 5 0 15.061 0.201 0.000 0.000 0.236 C1 C4 #4 C8 #8 C7 30 22 22 22 0 -120.832 0.236 0.000 0.000 0.236 C1 C4 #4 C8 #8 H7 30 22 22 5 0 132.219 0.213 0.000 0.000 0.236 C1 C4 #4 C8 #8 H8 30 22 22 5 0 -13.899 0.206 0.000 0.000 0.236 C1 C9 #9 C10 #10 O2 30 2 3 7 1 -13.559 0.137 0.000 2.500 0.000 C1 C9 #9 C10 #10 O3 30 2 3 6 1 167.701 0.113 0.000 2.500 0.000 C1 C9 #9 C11 #11 C12 30 2 1 1 0 -153.958 -0.258 0.000 0.000 -0.650 C1 C9 #9 C11 #11 H11 30 2 1 5 0 -33.368 -0.268 0.000 0.000 -0.650 C1 C9 #9 C11 #11 H12 30 2 1 5 0 89.641 -0.319 0.000 0.000 -0.650 C2 C1 #1 C4 #4 C3 22 30 22 3 4 0.078 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 C7 22 30 22 22 0 137.909 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 C8 22 30 22 22 0 -136.959 0.000 0.000 0.000 0.000 C2 C1 #1 C9 #9 C10 22 30 2 3 0 -178.629 0.007 0.000 12.000 0.000 C2 C1 #1 C9 #9 C11 22 30 2 1 0 -0.957 0.003 0.000 12.000 0.000 C2 C3 #3 C4 #4 C7 22 3 22 22 0 -142.483 0.000 0.000 0.000 0.000 C2 C3 #3 C4 #4 C8 22 3 22 22 0 142.419 0.000 0.000 0.000 0.000 C2 C5 #5 C6 #6 H3 22 22 22 5 0 -108.897 0.217 0.000 0.000 0.236 C2 C5 #5 C6 #6 H4 22 22 22 5 0 107.975 0.213 0.000 0.000 0.236 C2 C6 #6 C5 #5 H1 22 22 22 5 0 108.566 0.215 0.000 0.000 0.236 C2 C6 #6 C5 #5 H2 22 22 22 5 0 -107.921 0.213 0.000 0.000 0.236 C3 C2 #2 C1 #1 C4 3 22 30 22 4 -0.078 0.000 0.000 0.000 0.000 C3 C2 #2 C1 #1 C9 3 22 30 2 0 -179.931 0.000 0.000 0.000 0.000 C3 C2 #2 C5 #5 C6 3 22 22 22 0 -113.065 0.228 0.000 0.000 0.236 C3 C2 #2 C5 #5 H1 3 22 22 5 0 139.606 0.179 0.000 0.000 0.236 C3 C2 #2 C5 #5 H2 3 22 22 5 0 -5.761 0.231 0.000 0.000 0.236 C3 C2 #2 C6 #6 C5 3 22 22 22 0 114.270 0.231 0.000 0.000 0.236 C3 C2 #2 C6 #6 H3 3 22 22 5 0 -138.364 0.186 0.000 0.000 0.236 C3 C2 #2 C6 #6 H4 3 22 22 5 0 7.151 0.228 0.000 0.000 0.236 C3 C4 #4 C1 #1 C9 3 22 30 2 0 179.917 0.000 0.000 0.000 0.000 C3 C4 #4 C7 #7 C8 3 22 22 22 0 -112.364 0.227 0.000 0.000 0.236 C3 C4 #4 C7 #7 H5 3 22 22 5 0 -5.368 0.231 0.000 0.000 0.236 C3 C4 #4 C7 #7 H6 3 22 22 5 0 141.096 0.171 0.000 0.000 0.236 C3 C4 #4 C8 #8 C7 3 22 22 22 0 113.603 0.229 0.000 0.000 0.236 C3 C4 #4 C8 #8 H7 3 22 22 5 0 6.654 0.229 0.000 0.000 0.236 C3 C4 #4 C8 #8 H8 3 22 22 5 0 -139.464 0.180 0.000 0.000 0.236 C4 C1 #1 C2 #2 C5 22 30 22 22 0 138.309 0.000 0.000 0.000 0.000 C4 C1 #1 C2 #2 C6 22 30 22 22 0 -137.921 0.000 0.000 0.000 0.000 C4 C1 #1 C9 #9 C10 22 30 2 3 0 1.593 0.009 0.000 12.000 0.000 C4 C1 #1 C9 #9 C11 22 30 2 1 0 179.265 0.002 0.000 12.000 0.000 C4 C3 #3 C2 #2 C5 22 3 22 22 0 -141.806 0.000 0.000 0.000 0.000 C4 C3 #3 C2 #2 C6 22 3 22 22 0 142.405 0.000 0.000 0.000 0.000 C4 C7 #7 C8 #8 H7 22 22 22 5 0 108.389 0.215 0.000 0.000 0.236 C4 C7 #7 C8 #8 H8 22 22 22 5 0 -109.041 0.217 0.000 0.000 0.236 C4 C8 #8 C7 #7 H5 22 22 22 5 0 -108.377 0.215 0.000 0.000 0.236 C4 C8 #8 C7 #7 H6 22 22 22 5 0 109.125 0.217 0.000 0.000 0.236 C5 C2 #2 C1 #1 C9 22 22 30 2 0 -41.544 0.000 0.000 0.000 0.000 C5 C2 #2 C3 #3 O1 22 22 3 7 0 38.400 0.269 0.000 0.400 0.400 C5 C2 #2 C6 #6 H3 22 22 22 5 0 107.366 0.211 0.000 0.000 0.236 C5 C2 #2 C6 #6 H4 22 22 22 5 0 -107.119 0.210 0.000 0.000 0.236 C6 C2 #2 C1 #1 C9 22 22 30 2 0 42.226 0.000 0.000 0.000 0.000 C6 C2 #2 C3 #3 O1 22 22 3 7 0 -37.388 0.272 0.000 0.400 0.400 C6 C2 #2 C5 #5 H1 22 22 22 5 0 -107.329 0.211 0.000 0.000 0.236 C6 C2 #2 C5 #5 H2 22 22 22 5 0 107.305 0.211 0.000 0.000 0.236 C7 C4 #4 C1 #1 C9 22 22 30 2 0 -42.252 0.000 0.000 0.000 0.000 C7 C4 #4 C3 #3 O1 22 22 3 7 0 37.309 0.272 0.000 0.400 0.400 C7 C4 #4 C8 #8 H7 22 22 22 5 0 -106.949 0.210 0.000 0.000 0.236 C7 C4 #4 C8 #8 H8 22 22 22 5 0 106.933 0.209 0.000 0.000 0.236 C8 C4 #4 C1 #1 C9 22 22 30 2 0 42.880 0.000 0.000 0.000 0.000 C8 C4 #4 C3 #3 O1 22 22 3 7 0 -37.790 0.271 0.000 0.400 0.400 C8 C4 #4 C7 #7 H5 22 22 22 5 0 106.996 0.210 0.000 0.000 0.236 C8 C4 #4 C7 #7 H6 22 22 22 5 0 -106.540 0.208 0.000 0.000 0.236 C9 C10 #10 O3 #15 C12 2 3 6 1 2 -9.224 0.141 0.000 5.500 0.000 C9 C11 #11 C12 #12 O3 2 1 1 6 5 -29.260 0.775 0.200 -0.800 1.500 C9 C11 #11 C12 #12 H10 2 1 1 5 0 -148.501 -0.011 0.321 -0.411 0.144 C9 C11 #11 C12 #12 H9 2 1 1 5 0 89.264 -0.179 0.321 -0.411 0.144 C10 C9 #9 C11 #11 C12 3 2 1 1 2 23.980 0.000 0.000 0.000 0.000 C10 C9 #9 C11 #11 H11 3 2 1 5 2 144.570 -0.069 0.000 0.000 -0.108 C10 C9 #9 C11 #11 H12 3 2 1 5 2 -92.421 -0.061 0.000 0.000 -0.108 C10 O3 #15 C12 #12 C11 3 6 1 1 5 25.023 0.216 0.000 -0.200 0.400 C10 O3 #15 C12 #12 H10 3 6 1 5 0 145.709 -0.136 0.572 0.000 -0.304 C10 O3 #15 C12 #12 H9 3 6 1 5 0 -96.022 0.057 0.572 0.000 -0.304 C11 C9 #9 C10 #10 O2 1 2 3 7 1 168.323 0.050 -0.401 2.028 -0.318 C11 C9 #9 C10 #10 O3 1 2 3 6 1 -10.417 -0.268 -0.211 1.925 -0.131 C12 O3 #15 C10 #10 O2 1 6 3 7 0 171.978 0.103 0.682 7.184 -0.935 O3 C12 #12 C11 #11 H11 6 1 1 5 0 -151.958 0.324 -0.654 1.072 0.279 O3 C12 #12 C11 #11 H12 6 1 1 5 0 86.350 0.833 -0.654 1.072 0.279 H1 C5 #5 C6 #6 H3 5 22 22 5 0 -0.330 0.236 0.000 0.000 0.236 H1 C5 #5 C6 #6 H4 5 22 22 5 0 -143.459 0.158 0.000 0.000 0.236 H2 C5 #5 C6 #6 H3 5 22 22 5 0 143.182 0.159 0.000 0.000 0.236 H2 C5 #5 C6 #6 H4 5 22 22 5 0 0.054 0.236 0.000 0.000 0.236 H5 C7 #7 C8 #8 H7 5 22 22 5 0 0.012 0.236 0.000 0.000 0.236 H5 C7 #7 C8 #8 H8 5 22 22 5 0 142.582 0.163 0.000 0.000 0.236 H6 C7 #7 C8 #8 H7 5 22 22 5 0 -142.486 0.163 0.000 0.000 0.236 H6 C7 #7 C8 #8 H8 5 22 22 5 0 0.084 0.236 0.000 0.000 0.236 H10 C12 #12 C11 #11 H11 5 1 1 5 0 88.801 -1.093 0.284 -1.386 0.314 H10 C12 #12 C11 #11 H12 5 1 1 5 0 -32.891 -0.014 0.284 -1.386 0.314 H11 C11 #11 C12 #12 H9 5 1 1 5 0 -33.434 -0.031 0.284 -1.386 0.314 H12 C11 #11 C12 #12 H9 5 1 1 5 0 -155.126 -0.117 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 11.1911 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 30.254 4.594 25.062 -20.468 25.639 0.021 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C4 #4 3.450 0.053 0.399 -0.346 -1.010 3.984 0.068 C6 #6 C4 #4 3.450 0.053 0.399 -0.346 -1.010 3.984 0.068 C7 #7 C2 #2 3.450 0.054 0.400 -0.346 -1.011 3.984 0.068 C8 #8 C2 #2 3.446 0.056 0.405 -0.349 -1.012 3.984 0.068 C9 #9 C3 #3 3.427 0.160 0.586 -0.426 -3.789 4.095 0.067 C9 #9 C5 #5 3.469 0.116 0.510 -0.394 1.314 4.095 0.067 C9 #9 C6 #6 3.484 0.101 0.484 -0.383 1.308 4.095 0.067 C9 #9 C7 #7 3.562 0.042 0.374 -0.332 1.280 4.095 0.067 C9 #9 C8 #8 3.573 0.035 0.360 -0.325 1.276 4.095 0.067 C10 #10 C2 #2 3.932 -0.068 0.080 -0.148 3.133 3.984 0.068 C10 #10 C3 #3 4.426 -0.051 0.017 -0.068 29.836 3.984 0.068 C10 #10 C4 #4 3.264 0.258 0.753 -0.495 3.765 3.984 0.068 C10 #10 C7 #7 3.657 -0.039 0.198 -0.237 -12.642 3.984 0.068 C10 #10 C8 #8 3.687 -0.045 0.179 -0.225 -12.539 3.984 0.068 C11 #11 C2 #2 3.315 0.162 0.593 -0.432 0.726 3.961 0.068 C11 #11 C3 #3 4.493 -0.046 0.013 -0.059 5.758 3.961 0.068 C11 #11 C4 #4 4.018 -0.067 0.056 -0.123 0.601 3.961 0.068 C11 #11 C5 #5 3.661 -0.044 0.182 -0.226 -2.473 3.961 0.068 C11 #11 C6 #6 3.675 -0.047 0.174 -0.221 -2.464 3.961 0.068 C12 #12 C1 #1 3.572 0.025 0.339 -0.313 -3.330 4.075 0.067 O1 #13 C1 #1 3.309 0.112 0.476 -0.364 7.310 3.916 0.061 O1 #13 C5 #5 3.232 0.082 0.443 -0.361 8.651 3.776 0.066 O1 #13 C6 #6 3.214 0.098 0.472 -0.374 8.697 3.776 0.066 O1 #13 C7 #7 3.224 0.089 0.455 -0.367 8.671 3.776 0.066 O1 #13 C8 #8 3.212 0.100 0.477 -0.376 8.705 3.776 0.066 O2 #14 C1 #1 2.961 0.852 1.597 -0.745 8.158 3.916 0.061 O2 #14 C4 #4 3.198 0.114 0.501 -0.387 -4.137 3.776 0.066 O2 #14 C7 #7 3.195 0.117 0.507 -0.389 11.667 3.776 0.066 O2 #14 C8 #8 3.138 0.185 0.623 -0.438 11.876 3.776 0.066 O2 #14 C11 #11 3.565 -0.059 0.125 -0.184 -5.426 3.747 0.067 O2 #14 C12 #12 3.452 -0.041 0.186 -0.227 -11.351 3.747 0.067 O3 #15 C1 #1 3.546 -0.017 0.230 -0.248 5.152 3.936 0.063 H1 #16 C1 #1 2.996 0.181 0.408 -0.227 -1.415 3.793 0.025 H1 #16 C3 #3 3.477 -0.025 0.048 -0.073 4.025 3.633 0.027 H1 #16 C9 #9 3.352 0.004 0.114 -0.110 -0.906 3.793 0.025 H1 #16 C11 #11 3.185 0.003 0.128 -0.124 1.418 3.599 0.028 H2 #17 C1 #1 3.539 -0.018 0.059 -0.077 -1.200 3.793 0.025 H2 #17 C3 #3 2.837 0.241 0.514 -0.273 4.917 3.633 0.027 H2 #17 O1 #13 3.075 -0.029 0.081 -0.110 -6.056 3.280 0.036 H3 #18 C1 #1 3.014 0.164 0.382 -0.218 -1.406 3.793 0.025 H3 #18 C3 #3 3.468 -0.025 0.050 -0.074 4.036 3.633 0.027 H3 #18 C9 #9 3.386 -0.002 0.101 -0.103 -0.897 3.793 0.025 H3 #18 C11 #11 3.218 -0.003 0.113 -0.116 1.404 3.599 0.028 H3 #18 H1 #16 2.530 0.031 0.154 -0.122 0.965 2.970 0.022 H3 #18 H2 #17 3.112 -0.020 0.012 -0.032 0.788 2.970 0.022 H4 #19 C1 #1 3.551 -0.019 0.056 -0.076 -1.196 3.793 0.025 H4 #19 C3 #3 2.824 0.259 0.541 -0.281 4.940 3.633 0.027 H4 #19 O1 #13 3.044 -0.025 0.092 -0.118 -6.117 3.280 0.036 H4 #19 H1 #16 3.112 -0.020 0.012 -0.032 0.788 2.970 0.022 H4 #19 H2 #17 2.519 0.036 0.162 -0.126 0.969 2.970 0.022 H5 #20 C1 #1 3.547 -0.019 0.057 -0.076 -1.198 3.793 0.025 H5 #20 C3 #3 2.829 0.252 0.530 -0.278 4.931 3.633 0.027 H5 #20 O1 #13 3.064 -0.027 0.085 -0.113 -6.079 3.280 0.036 H6 #21 C1 #1 3.019 0.159 0.376 -0.216 -1.404 3.793 0.025 H6 #21 C3 #3 3.480 -0.025 0.047 -0.073 4.021 3.633 0.027 H6 #21 C9 #9 3.479 -0.014 0.073 -0.086 -0.873 3.793 0.025 H6 #21 C10 #10 3.205 0.006 0.130 -0.124 7.198 3.633 0.027 H6 #21 O2 #14 2.631 0.206 0.508 -0.303 -7.061 3.280 0.036 H7 #22 C1 #1 3.555 -0.019 0.056 -0.075 -1.195 3.793 0.025 H7 #22 C3 #3 2.815 0.272 0.559 -0.287 4.955 3.633 0.027 H7 #22 O1 #13 3.041 -0.025 0.094 -0.118 -6.123 3.280 0.036 H7 #22 H5 #20 2.518 0.036 0.162 -0.126 0.970 2.970 0.022 H7 #22 H6 #21 3.105 -0.020 0.012 -0.032 0.789 2.970 0.022 H8 #23 C1 #1 3.028 0.151 0.363 -0.212 -1.400 3.793 0.025 H8 #23 C3 #3 3.468 -0.025 0.050 -0.074 4.036 3.633 0.027 H8 #23 C9 #9 3.499 -0.016 0.068 -0.083 -0.868 3.793 0.025 H8 #23 C10 #10 3.266 -0.006 0.104 -0.110 7.067 3.633 0.027 H8 #23 O2 #14 2.518 0.409 0.810 -0.401 -7.370 3.280 0.036 H8 #23 H5 #20 3.108 -0.020 0.012 -0.032 0.789 2.970 0.022 H8 #23 H6 #21 2.518 0.036 0.162 -0.126 0.970 2.970 0.022 H10 #24 C9 #9 3.228 0.037 0.177 -0.140 0.000 3.793 0.025 H10 #24 C10 #10 3.161 0.017 0.153 -0.136 0.000 3.633 0.027 H11 #25 C1 #1 2.852 0.370 0.681 -0.311 0.000 3.793 0.025 H11 #25 C2 #2 3.167 0.015 0.150 -0.134 0.000 3.633 0.027 H11 #25 C5 #5 3.319 -0.014 0.085 -0.099 0.000 3.633 0.027 H11 #25 C6 #6 3.069 0.052 0.216 -0.165 0.000 3.633 0.027 H11 #25 C10 #10 3.309 -0.013 0.088 -0.101 0.000 3.633 0.027 H11 #25 O3 #15 3.273 -0.035 0.043 -0.078 0.000 3.325 0.035 H11 #25 H1 #16 2.884 -0.021 0.031 -0.052 0.000 2.970 0.022 H11 #25 H3 #18 2.381 0.124 0.305 -0.181 0.000 2.970 0.022 H11 #25 H10 #24 2.721 -0.012 0.065 -0.076 0.000 2.970 0.022 H12 #26 C1 #1 3.062 0.124 0.322 -0.197 0.000 3.793 0.025 H12 #26 C2 #2 3.701 -0.027 0.022 -0.049 0.000 3.633 0.027 H12 #26 C5 #5 3.715 -0.027 0.021 -0.047 0.000 3.633 0.027 H12 #26 C10 #10 2.906 0.164 0.398 -0.234 0.000 3.633 0.027 H12 #26 O3 #15 2.827 0.054 0.257 -0.203 0.000 3.325 0.035 H12 #26 H1 #16 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022 H12 #26 H10 #24 2.368 0.136 0.324 -0.188 0.000 2.970 0.022 H9 #27 C1 #1 3.920 -0.024 0.016 -0.040 0.000 3.793 0.025 H9 #27 C9 #9 2.814 0.441 0.781 -0.340 0.000 3.793 0.025 H9 #27 C10 #10 2.833 0.247 0.522 -0.275 0.000 3.633 0.027 H9 #27 H11 #25 2.407 0.102 0.271 -0.169 0.000 2.970 0.022 H9 #27 H12 #26 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(BUTA-1,2-DIENYL)-2-METHYLCYCLOHEXANONE OXIME 981051420 New Structure Name/Conformational Index: SEKKIC RING 1 HAS 1 SUBRINGS SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 -O- N1 #2 N=C C1 #3 C=N C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR C7 #9 CR C8 #10 C=C C9 #11 =C= C10 #12 C=C C11 #13 CR H1 #14 HO H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC H10 #23 HC H11 #24 HC H12 #25 HC H13 #26 HC H14 #27 HC H15 #28 HC H16 #29 HC H17 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 N1 #2 9 C1 #3 3 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1 C7 #9 1 C8 #10 2 C9 #11 4 C10 #12 2 C11 #13 1 H1 #14 21 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 H10 #23 5 H11 #24 5 H12 #25 5 H13 #26 5 H14 #27 5 H15 #28 5 H16 #29 5 H17 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 H15 #28 0.000 H16 #29 0.000 H17 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.337 N1 #2 -0.513 C1 #3 0.328 C2 #4 0.199 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.061 C7 #9 0.000 C8 #10 -0.223 C9 #11 -0.130 C10 #12 -0.223 C11 #13 0.138 H1 #14 0.400 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 H10 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.150 H14 #27 0.150 H15 #28 0.000 H16 #29 0.000 H17 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 38.05401 Bond Stretching 2.92094 Angle Bending 4.48886 Out-of-Plane Bending 0.12197 Stretch-Bend 0.35089 Bond Torsion Rotatable Bonds -1.26801 Ring Bonds -2.74695 Total Torsion -4.01497 Nonbonded vdW Repulsion 46.14697 vdW Attraction -28.09726 Net vdW 18.04971 Electrostatic 16.13661 RMS gradient = 3.17E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #2 6 9 0 1.396 1.395 0.001 0.000 4.491 O1 #1 H1 #14 6 21 0 0.975 0.972 0.003 0.007 7.794 N1 #2 C1 #3 9 3 0 1.303 1.290 0.013 0.120 10.077 C1 #3 C2 #4 3 1 0 1.548 1.492 0.056 0.857 4.190 C1 #3 C6 #8 3 1 0 1.526 1.492 0.034 0.323 4.190 C2 #4 C3 #5 1 1 0 1.549 1.508 0.041 0.469 4.258 C2 #4 C7 #9 1 1 0 1.540 1.508 0.032 0.296 4.258 C2 #4 C8 #10 1 2 0 1.520 1.482 0.038 0.447 4.539 C3 #5 C4 #6 1 1 0 1.530 1.508 0.022 0.138 4.258 C3 #5 H2 #15 1 5 0 1.099 1.093 0.006 0.013 4.766 C3 #5 H3 #16 1 5 0 1.097 1.093 0.004 0.006 4.766 C4 #6 C5 #7 1 1 0 1.524 1.508 0.016 0.079 4.258 C4 #6 H4 #17 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #6 H5 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #7 C6 #8 1 1 0 1.522 1.508 0.014 0.057 4.258 C5 #7 H6 #19 1 5 0 1.097 1.093 0.004 0.006 4.766 C5 #7 H7 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #8 H8 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766 C6 #8 H9 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #9 H10 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #9 H11 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #9 H12 #25 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #10 C9 #11 2 4 0 1.302 1.297 0.005 0.018 9.538 C8 #10 H13 #26 2 5 0 1.089 1.083 0.006 0.014 5.170 C9 #11 C10 #12 4 2 0 1.300 1.297 0.003 0.008 9.538 C10 #12 C11 #13 2 1 0 1.492 1.482 0.010 0.032 4.539 C10 #12 H14 #27 2 5 0 1.086 1.083 0.003 0.004 5.170 C11 #13 H15 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #13 H16 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #13 H17 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.9209 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 H1 9 6 21 0 102.432 101.592 0.840 0.017 1.115 O1 N1 #2 C1 6 9 3 0 112.420 106.872 5.548 1.024 1.579 N1 C1 #3 C2 9 3 1 0 119.185 119.788 -0.603 0.008 0.978 N1 C1 #3 C6 9 3 1 0 124.337 119.788 4.549 0.430 0.978 C2 C1 #3 C6 1 3 1 0 116.431 118.016 -1.585 0.064 1.151 C1 C2 #4 C3 3 1 1 0 107.831 107.517 0.314 0.002 0.777 C1 C2 #4 C7 3 1 1 0 111.637 107.517 4.120 0.281 0.777 C1 C2 #4 C8 3 1 2 0 106.167 104.829 1.338 0.026 0.667 C3 C2 #4 C7 1 1 1 0 108.311 109.608 -1.297 0.032 0.851 C3 C2 #4 C8 1 1 2 0 115.030 109.445 5.585 0.484 0.736 C7 C2 #4 C8 1 1 2 0 107.921 109.445 -1.524 0.038 0.736 C2 C3 #5 C4 1 1 1 0 113.981 109.608 4.373 0.346 0.851 C2 C3 #5 H2 1 1 5 0 109.036 110.549 -1.513 0.032 0.636 C2 C3 #5 H3 1 1 5 0 110.713 110.549 0.164 0.000 0.636 C4 C3 #5 H2 1 1 5 0 107.685 110.549 -2.864 0.117 0.636 C4 C3 #5 H3 1 1 5 0 109.118 110.549 -1.431 0.029 0.636 H2 C3 #5 H3 5 1 5 0 105.956 108.836 -2.880 0.096 0.516 C3 C4 #6 C5 1 1 1 0 111.027 109.608 1.419 0.037 0.851 C3 C4 #6 H4 1 1 5 0 110.609 110.549 0.060 0.000 0.636 C3 C4 #6 H5 1 1 5 0 109.267 110.549 -1.282 0.023 0.636 C5 C4 #6 H4 1 1 5 0 109.843 110.549 -0.706 0.007 0.636 C5 C4 #6 H5 1 1 5 0 109.329 110.549 -1.220 0.021 0.636 H4 C4 #6 H5 5 1 5 0 106.657 108.836 -2.179 0.055 0.516 C4 C5 #7 C6 1 1 1 0 111.577 109.608 1.969 0.071 0.851 C4 C5 #7 H6 1 1 5 0 109.297 110.549 -1.252 0.022 0.636 C4 C5 #7 H7 1 1 5 0 109.577 110.549 -0.972 0.013 0.636 C6 C5 #7 H6 1 1 5 0 109.548 110.549 -1.001 0.014 0.636 C6 C5 #7 H7 1 1 5 0 109.652 110.549 -0.897 0.011 0.636 H6 C5 #7 H7 5 1 5 0 107.083 108.836 -1.753 0.035 0.516 C1 C6 #8 C5 3 1 1 0 110.083 107.517 2.566 0.110 0.777 C1 C6 #8 H8 3 1 5 0 112.194 108.385 3.809 0.201 0.650 C1 C6 #8 H9 3 1 5 0 108.159 108.385 -0.226 0.001 0.650 C5 C6 #8 H8 1 1 5 0 108.890 110.549 -1.659 0.039 0.636 C5 C6 #8 H9 1 1 5 0 110.401 110.549 -0.148 0.000 0.636 H8 C6 #8 H9 5 1 5 0 107.072 108.836 -1.764 0.036 0.516 C2 C7 #9 H10 1 1 5 0 111.875 110.549 1.326 0.024 0.636 C2 C7 #9 H11 1 1 5 0 111.220 110.549 0.671 0.006 0.636 C2 C7 #9 H12 1 1 5 0 111.230 110.549 0.681 0.006 0.636 H10 C7 #9 H11 5 1 5 0 107.196 108.836 -1.640 0.031 0.516 H10 C7 #9 H12 5 1 5 0 107.440 108.836 -1.396 0.022 0.516 H11 C7 #9 H12 5 1 5 0 107.657 108.836 -1.179 0.016 0.516 C2 C8 #10 C9 1 2 4 0 126.398 125.045 1.353 0.033 0.828 C2 C8 #10 H13 1 2 5 0 116.016 120.108 -4.092 0.168 0.446 C9 C8 #10 H13 4 2 5 0 116.956 121.000 -4.044 0.211 0.573 C8 C9 #11 C10 2 4 2 0 179.902 180.000 -0.098 0.000 0.442 C9 C10 #12 C11 4 2 1 0 124.868 125.045 -0.177 0.001 0.828 C9 C10 #12 H14 4 2 5 0 118.386 121.000 -2.614 0.087 0.573 C11 C10 #12 H14 1 2 5 0 116.744 120.108 -3.364 0.113 0.446 C10 C11 #13 H15 2 1 5 0 109.973 110.292 -0.319 0.001 0.632 C10 C11 #13 H16 2 1 5 0 109.976 110.292 -0.316 0.001 0.632 C10 C11 #13 H17 2 1 5 0 111.905 110.292 1.613 0.036 0.632 H15 C11 #13 H16 5 1 5 0 108.325 108.836 -0.511 0.003 0.516 H15 C11 #13 H17 5 1 5 0 108.256 108.836 -0.580 0.004 0.516 H16 C11 #13 H17 5 1 5 0 108.312 108.836 -0.524 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 4.4889 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 H1 9 6 21 0 102.432 0.840 0.001 0.001 0.300 H1 O1 #1 N1 21 6 9 0 102.432 0.840 0.003 0.001 0.100 O1 N1 #2 C1 6 9 3 0 112.420 5.548 0.001 0.004 0.300 C1 N1 #2 O1 3 9 6 0 112.420 5.548 0.013 0.054 0.300 N1 C1 #3 C2 9 3 1 0 119.185 -0.603 0.013 -0.006 0.300 C2 C1 #3 N1 1 3 9 0 119.185 -0.603 0.056 -0.026 0.300 N1 C1 #3 C6 9 3 1 0 124.337 4.549 0.013 0.045 0.300 C6 C1 #3 N1 1 3 9 0 124.337 4.549 0.034 0.116 0.300 C2 C1 #3 C6 1 3 1 0 116.431 -1.585 0.056 -0.080 0.358 C6 C1 #3 C2 1 3 1 0 116.431 -1.585 0.034 -0.048 0.358 C1 C2 #4 C3 3 1 1 0 107.831 0.314 0.056 0.004 0.092 C3 C2 #4 C1 1 1 3 0 107.831 0.314 0.041 0.007 0.211 C1 C2 #4 C7 3 1 1 0 111.637 4.120 0.056 0.054 0.092 C7 C2 #4 C1 1 1 3 0 111.637 4.120 0.032 0.070 0.211 C1 C2 #4 C8 3 1 2 0 106.167 1.338 0.056 0.004 0.022 C8 C2 #4 C1 2 1 3 0 106.167 1.338 0.038 0.027 0.206 C3 C2 #4 C7 1 1 1 0 108.311 -1.297 0.041 -0.027 0.206 C7 C2 #4 C3 1 1 1 0 108.311 -1.297 0.032 -0.022 0.206 C3 C2 #4 C8 1 1 2 0 115.030 5.585 0.041 0.078 0.136 C8 C2 #4 C3 2 1 1 0 115.030 5.585 0.038 0.106 0.197 C7 C2 #4 C8 1 1 2 0 107.921 -1.524 0.032 -0.017 0.136 C8 C2 #4 C7 2 1 1 0 107.921 -1.524 0.038 -0.029 0.197 C2 C3 #5 C4 1 1 1 0 113.981 4.373 0.041 0.092 0.206 C4 C3 #5 C2 1 1 1 0 113.981 4.373 0.022 0.049 0.206 C2 C3 #5 H2 1 1 5 0 109.036 -1.513 0.041 -0.035 0.227 H2 C3 #5 C2 5 1 1 0 109.036 -1.513 0.006 -0.002 0.070 C2 C3 #5 H3 1 1 5 0 110.713 0.164 0.041 0.004 0.227 H3 C3 #5 C2 5 1 1 0 110.713 0.164 0.004 0.000 0.070 C4 C3 #5 H2 1 1 5 0 107.685 -2.864 0.022 -0.035 0.227 H2 C3 #5 C4 5 1 1 0 107.685 -2.864 0.006 -0.003 0.070 C4 C3 #5 H3 1 1 5 0 109.118 -1.431 0.022 -0.018 0.227 H3 C3 #5 C4 5 1 1 0 109.118 -1.431 0.004 -0.001 0.070 H2 C3 #5 H3 5 1 5 0 105.956 -2.880 0.006 -0.005 0.115 H3 C3 #5 H2 5 1 5 0 105.956 -2.880 0.004 -0.004 0.115 C3 C4 #6 C5 1 1 1 0 111.027 1.419 0.022 0.016 0.206 C5 C4 #6 C3 1 1 1 0 111.027 1.419 0.016 0.012 0.206 C3 C4 #6 H4 1 1 5 0 110.609 0.060 0.022 0.001 0.227 H4 C4 #6 C3 5 1 1 0 110.609 0.060 0.003 0.000 0.070 C3 C4 #6 H5 1 1 5 0 109.267 -1.282 0.022 -0.016 0.227 H5 C4 #6 C3 5 1 1 0 109.267 -1.282 0.003 -0.001 0.070 C5 C4 #6 H4 1 1 5 0 109.843 -0.706 0.016 -0.007 0.227 H4 C4 #6 C5 5 1 1 0 109.843 -0.706 0.003 0.000 0.070 C5 C4 #6 H5 1 1 5 0 109.329 -1.220 0.016 -0.011 0.227 H5 C4 #6 C5 5 1 1 0 109.329 -1.220 0.003 -0.001 0.070 H4 C4 #6 H5 5 1 5 0 106.657 -2.179 0.003 -0.002 0.115 H5 C4 #6 H4 5 1 5 0 106.657 -2.179 0.003 -0.002 0.115 C4 C5 #7 C6 1 1 1 0 111.577 1.969 0.016 0.017 0.206 C6 C5 #7 C4 1 1 1 0 111.577 1.969 0.014 0.014 0.206 C4 C5 #7 H6 1 1 5 0 109.297 -1.252 0.016 -0.012 0.227 H6 C5 #7 C4 5 1 1 0 109.297 -1.252 0.004 -0.001 0.070 C4 C5 #7 H7 1 1 5 0 109.577 -0.972 0.016 -0.009 0.227 H7 C5 #7 C4 5 1 1 0 109.577 -0.972 0.003 0.000 0.070 C6 C5 #7 H6 1 1 5 0 109.548 -1.001 0.014 -0.008 0.227 H6 C5 #7 C6 5 1 1 0 109.548 -1.001 0.004 -0.001 0.070 C6 C5 #7 H7 1 1 5 0 109.652 -0.897 0.014 -0.007 0.227 H7 C5 #7 C6 5 1 1 0 109.652 -0.897 0.003 0.000 0.070 H6 C5 #7 H7 5 1 5 0 107.083 -1.753 0.004 -0.002 0.115 H7 C5 #7 H6 5 1 5 0 107.083 -1.753 0.003 -0.001 0.115 C1 C6 #8 C5 3 1 1 0 110.083 2.566 0.034 0.020 0.092 C5 C6 #8 C1 1 1 3 0 110.083 2.566 0.014 0.019 0.211 C1 C6 #8 H8 3 1 5 0 112.194 3.809 0.034 0.051 0.157 H8 C6 #8 C1 5 1 3 0 112.194 3.809 -0.001 -0.001 0.115 C1 C6 #8 H9 3 1 5 0 108.159 -0.226 0.034 -0.003 0.157 H9 C6 #8 C1 5 1 3 0 108.159 -0.226 0.003 0.000 0.115 C5 C6 #8 H8 1 1 5 0 108.890 -1.659 0.014 -0.013 0.227 H8 C6 #8 C5 5 1 1 0 108.890 -1.659 -0.001 0.000 0.070 C5 C6 #8 H9 1 1 5 0 110.401 -0.148 0.014 -0.001 0.227 H9 C6 #8 C5 5 1 1 0 110.401 -0.148 0.003 0.000 0.070 H8 C6 #8 H9 5 1 5 0 107.072 -1.764 -0.001 0.000 0.115 H9 C6 #8 H8 5 1 5 0 107.072 -1.764 0.003 -0.001 0.115 C2 C7 #9 H10 1 1 5 0 111.875 1.326 0.032 0.024 0.227 H10 C7 #9 C2 5 1 1 0 111.875 1.326 0.004 0.001 0.070 C2 C7 #9 H11 1 1 5 0 111.220 0.671 0.032 0.012 0.227 H11 C7 #9 C2 5 1 1 0 111.220 0.671 0.003 0.000 0.070 C2 C7 #9 H12 1 1 5 0 111.230 0.681 0.032 0.012 0.227 H12 C7 #9 C2 5 1 1 0 111.230 0.681 0.003 0.000 0.070 H10 C7 #9 H11 5 1 5 0 107.196 -1.640 0.004 -0.002 0.115 H11 C7 #9 H10 5 1 5 0 107.196 -1.640 0.003 -0.002 0.115 H10 C7 #9 H12 5 1 5 0 107.440 -1.396 0.004 -0.002 0.115 H12 C7 #9 H10 5 1 5 0 107.440 -1.396 0.003 -0.001 0.115 H11 C7 #9 H12 5 1 5 0 107.657 -1.179 0.003 -0.001 0.115 H12 C7 #9 H11 5 1 5 0 107.657 -1.179 0.003 -0.001 0.115 C2 C8 #10 C9 1 2 4 0 126.398 1.353 0.038 0.039 0.300 C9 C8 #10 C2 4 2 1 0 126.398 1.353 0.005 0.005 0.300 C2 C8 #10 H13 1 2 5 0 116.016 -4.092 0.038 -0.085 0.215 H13 C8 #10 C2 5 2 1 0 116.016 -4.092 0.006 -0.008 0.128 C9 C8 #10 H13 4 2 5 0 116.956 -4.044 0.005 -0.016 0.300 H13 C8 #10 C9 5 2 4 0 116.956 -4.044 0.006 -0.006 0.100 C9 C10 #12 C11 4 2 1 0 124.868 -0.177 0.003 0.000 0.300 C11 C10 #12 C9 1 2 4 0 124.868 -0.177 0.010 -0.001 0.300 C9 C10 #12 H14 4 2 5 0 118.386 -2.614 0.003 -0.007 0.300 H14 C10 #12 C9 5 2 4 0 118.386 -2.614 0.003 -0.002 0.100 C11 C10 #12 H14 1 2 5 0 116.744 -3.364 0.010 -0.018 0.215 H14 C10 #12 C11 5 2 1 0 116.744 -3.364 0.003 -0.003 0.128 C10 C11 #13 H15 2 1 5 0 109.973 -0.319 0.010 -0.002 0.234 H15 C11 #13 C10 5 1 2 0 109.973 -0.319 0.001 0.000 0.088 C10 C11 #13 H16 2 1 5 0 109.976 -0.316 0.010 -0.002 0.234 H16 C11 #13 C10 5 1 2 0 109.976 -0.316 0.001 0.000 0.088 C10 C11 #13 H17 2 1 5 0 111.905 1.613 0.010 0.010 0.234 H17 C11 #13 C10 5 1 2 0 111.905 1.613 0.002 0.001 0.088 H15 C11 #13 H16 5 1 5 0 108.325 -0.511 0.001 0.000 0.115 H16 C11 #13 H15 5 1 5 0 108.325 -0.511 0.001 0.000 0.115 H15 C11 #13 H17 5 1 5 0 108.256 -0.580 0.001 0.000 0.115 H17 C11 #13 H15 5 1 5 0 108.256 -0.580 0.002 0.000 0.115 H16 C11 #13 H17 5 1 5 0 108.312 -0.524 0.001 0.000 0.115 H17 C11 #13 H16 5 1 5 0 108.312 -0.524 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3509 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C6 #8 9 3 1 1 -2.129 0.013 0.130 N1 C1 C6 C2 #4 9 3 1 1 2.251 0.014 0.130 C2 C1 C6 N1 #2 1 3 1 9 -2.076 0.012 0.130 C2 C8 C9 H13 #26 1 2 4 5 -8.464 0.031 0.020 C2 C8 H13 C9 #11 1 2 5 4 7.575 0.025 0.020 C9 C8 H13 C2 #4 4 2 5 1 -7.638 0.026 0.020 C9 C10 C11 H14 #27 4 2 1 5 0.390 0.000 0.020 C9 C10 H14 C11 #13 4 2 5 1 -0.364 0.000 0.020 C11 C10 H14 C9 #11 1 2 5 4 0.358 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1220 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #2 C1 #3 C2 6 9 3 1 0 -178.507 0.011 0.000 16.000 0.000 O1 N1 #2 C1 #3 C6 6 9 3 1 0 -1.086 0.006 0.000 16.000 0.000 N1 C1 #3 C2 #4 C3 9 3 1 1 0 -132.055 0.492 0.000 0.400 0.300 N1 C1 #3 C2 #4 C7 9 3 1 1 0 -13.198 0.286 0.000 0.400 0.300 N1 C1 #3 C2 #4 C8 9 3 1 2 0 104.166 0.627 0.000 0.400 0.300 N1 C1 #3 C6 #8 C5 9 3 1 1 0 129.048 0.525 0.000 0.400 0.300 N1 C1 #3 C6 #8 H8 9 3 1 5 0 7.619 0.295 0.000 0.400 0.300 N1 C1 #3 C6 #8 H9 9 3 1 5 0 -110.253 0.633 0.000 0.400 0.300 C1 N1 #2 O1 #1 H1 3 9 6 21 0 -179.998 0.000 0.000 3.600 0.000 C1 C2 #4 C3 #5 C4 3 1 1 1 0 -50.680 -0.031 0.066 -0.156 0.143 C1 C2 #4 C3 #5 H2 3 1 1 5 0 69.664 -0.121 -0.256 0.058 0.000 C1 C2 #4 C3 #5 H3 3 1 1 5 0 -174.145 0.000 -0.256 0.058 0.000 C1 C2 #4 C7 #9 H10 3 1 1 5 0 62.248 -0.142 -0.256 0.058 0.000 C1 C2 #4 C7 #9 H11 3 1 1 5 0 -57.596 -0.155 -0.256 0.058 0.000 C1 C2 #4 C7 #9 H12 3 1 1 5 0 -177.590 0.000 -0.256 0.058 0.000 C1 C2 #4 C8 #10 C9 3 1 2 4 0 144.661 0.000 0.000 0.000 0.000 C1 C2 #4 C8 #10 H13 3 1 2 5 0 -44.766 0.089 0.082 0.000 0.123 C1 C6 #8 C5 #7 C4 3 1 1 1 0 54.711 -0.049 0.066 -0.156 0.143 C1 C6 #8 C5 #7 H6 3 1 1 5 0 -66.455 -0.130 -0.256 0.058 0.000 C1 C6 #8 C5 #7 H7 3 1 1 5 0 176.300 0.000 -0.256 0.058 0.000 C2 C1 #3 C6 #8 C5 1 3 1 1 0 -53.466 0.212 0.103 0.177 0.545 C2 C1 #3 C6 #8 H8 1 3 1 5 0 -174.896 0.010 -0.073 0.085 0.531 C2 C1 #3 C6 #8 H9 1 3 1 5 0 67.233 0.040 -0.073 0.085 0.531 C2 C3 #5 C4 #6 C5 1 1 1 1 0 56.037 0.552 0.103 0.681 0.332 C2 C3 #5 C4 #6 H4 1 1 1 5 0 -66.177 -0.072 0.639 -0.630 0.264 C2 C3 #5 C4 #6 H5 1 1 1 5 0 176.703 0.000 0.639 -0.630 0.264 C3 C2 #4 C1 #3 C6 1 1 3 1 0 50.323 0.223 0.103 0.177 0.545 C3 C2 #4 C7 #9 H10 1 1 1 5 0 -179.181 0.000 0.639 -0.630 0.264 C3 C2 #4 C7 #9 H11 1 1 1 5 0 60.976 -0.007 0.639 -0.630 0.264 C3 C2 #4 C7 #9 H12 1 1 1 5 0 -59.019 0.021 0.639 -0.630 0.264 C3 C2 #4 C8 #10 C9 1 1 2 4 0 25.503 0.000 0.000 0.000 0.000 C3 C2 #4 C8 #10 H13 1 1 2 5 0 -163.924 0.061 0.075 0.000 0.358 C3 C4 #6 C5 #7 C6 1 1 1 1 0 -56.922 0.560 0.103 0.681 0.332 C3 C4 #6 C5 #7 H6 1 1 1 5 0 64.390 -0.051 0.639 -0.630 0.264 C3 C4 #6 C5 #7 H7 1 1 1 5 0 -178.554 0.000 0.639 -0.630 0.264 C4 C3 #5 C2 #4 C7 1 1 1 1 0 -171.639 0.031 0.103 0.681 0.332 C4 C3 #5 C2 #4 C8 1 1 1 2 0 67.548 0.193 -0.295 0.438 0.584 C4 C5 #7 C6 #8 H8 1 1 1 5 0 178.092 0.000 0.639 -0.630 0.264 C4 C5 #7 C6 #8 H9 1 1 1 5 0 -64.630 -0.054 0.639 -0.630 0.264 C5 C4 #6 C3 #5 H2 1 1 1 5 0 -65.062 -0.059 0.639 -0.630 0.264 C5 C4 #6 C3 #5 H3 1 1 1 5 0 -179.638 0.000 0.639 -0.630 0.264 C6 C1 #3 C2 #4 C7 1 3 1 1 0 169.180 0.050 0.103 0.177 0.545 C6 C1 #3 C2 #4 C8 1 3 1 2 0 -73.456 0.065 0.000 0.000 0.550 C6 C5 #7 C4 #6 H4 1 1 1 5 0 65.737 -0.067 0.639 -0.630 0.264 C6 C5 #7 C4 #6 H5 1 1 1 5 0 -177.550 0.000 0.639 -0.630 0.264 C7 C2 #4 C3 #5 H2 1 1 1 5 0 -51.295 0.149 0.639 -0.630 0.264 C7 C2 #4 C3 #5 H3 1 1 1 5 0 64.896 -0.057 0.639 -0.630 0.264 C7 C2 #4 C8 #10 C9 1 1 2 4 0 -95.523 0.000 0.000 0.000 0.000 C7 C2 #4 C8 #10 H13 1 1 2 5 0 75.051 0.100 0.075 0.000 0.358 C8 C2 #4 C3 #5 H2 2 1 1 5 0 -172.108 0.000 0.321 -0.411 0.144 C8 C2 #4 C3 #5 H3 2 1 1 5 0 -55.916 -0.030 0.321 -0.411 0.144 C8 C2 #4 C7 #9 H10 2 1 1 5 0 -54.053 -0.011 0.321 -0.411 0.144 C8 C2 #4 C7 #9 H11 2 1 1 5 0 -173.897 0.000 0.321 -0.411 0.144 C8 C2 #4 C7 #9 H12 2 1 1 5 0 66.109 -0.114 0.321 -0.411 0.144 C9 C10 #12 C11 #13 H15 4 2 1 5 0 122.672 0.000 0.000 0.000 0.000 C9 C10 #12 C11 #13 H16 4 2 1 5 0 -118.115 0.000 0.000 0.000 0.000 C9 C10 #12 C11 #13 H17 4 2 1 5 0 2.315 0.000 0.000 0.000 0.000 H2 C3 #5 C4 #6 H4 5 1 1 5 0 172.724 -0.010 0.284 -1.386 0.314 H2 C3 #5 C4 #6 H5 5 1 1 5 0 55.604 -0.717 0.284 -1.386 0.314 H3 C3 #5 C4 #6 H4 5 1 1 5 0 58.148 -0.782 0.284 -1.386 0.314 H3 C3 #5 C4 #6 H5 5 1 1 5 0 -58.972 -0.802 0.284 -1.386 0.314 H4 C4 #6 C5 #7 H6 5 1 1 5 0 -172.951 -0.009 0.284 -1.386 0.314 H4 C4 #6 C5 #7 H7 5 1 1 5 0 -55.896 -0.725 0.284 -1.386 0.314 H5 C4 #6 C5 #7 H6 5 1 1 5 0 -56.239 -0.734 0.284 -1.386 0.314 H5 C4 #6 C5 #7 H7 5 1 1 5 0 60.817 -0.845 0.284 -1.386 0.314 H6 C5 #7 C6 #8 H8 5 1 1 5 0 56.925 -0.752 0.284 -1.386 0.314 H6 C5 #7 C6 #8 H9 5 1 1 5 0 174.204 -0.006 0.284 -1.386 0.314 H7 C5 #7 C6 #8 H8 5 1 1 5 0 -60.319 -0.834 0.284 -1.386 0.314 H7 C5 #7 C6 #8 H9 5 1 1 5 0 56.959 -0.753 0.284 -1.386 0.314 H14 C10 #12 C11 #13 H15 5 2 1 5 0 -57.765 -0.563 -0.523 -0.228 0.208 H14 C10 #12 C11 #13 H16 5 2 1 5 0 61.448 -0.562 -0.523 -0.228 0.208 H14 C10 #12 C11 #13 H17 5 2 1 5 0 -178.122 0.000 -0.523 -0.228 0.208 TOTAL TORSION STRAIN ENERGY = -4.0150 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 32.918 18.050 46.147 -28.097 16.137 -1.268 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #1 3.700 -0.067 0.086 -0.154 -4.458 3.771 0.068 C3 #5 N1 #2 3.575 -0.046 0.186 -0.231 0.000 3.867 0.069 C4 #6 N1 #2 4.164 -0.059 0.027 -0.085 0.000 3.867 0.069 C4 #6 C1 #3 2.917 1.333 2.314 -0.981 0.000 3.961 0.068 C5 #7 O1 #1 3.890 -0.065 0.045 -0.111 0.000 3.771 0.068 C5 #7 N1 #2 3.590 -0.049 0.177 -0.225 0.000 3.867 0.069 C5 #7 C2 #4 3.017 0.791 1.553 -0.762 0.000 3.938 0.068 C6 #8 O1 #1 2.696 1.895 3.082 -1.187 -1.864 3.771 0.068 C6 #8 C3 #5 2.961 1.020 1.879 -0.859 0.000 3.938 0.068 C7 #9 O1 #1 4.174 -0.052 0.018 -0.070 0.000 3.771 0.068 C7 #9 N1 #2 2.783 1.797 2.960 -1.163 0.000 3.867 0.069 C7 #9 C4 #6 3.896 -0.068 0.078 -0.145 0.000 3.938 0.068 C7 #9 C5 #7 4.360 -0.051 0.018 -0.070 0.000 3.938 0.068 C7 #9 C6 #8 3.946 -0.068 0.066 -0.134 0.000 3.938 0.068 C8 #10 O1 #1 4.430 -0.044 0.013 -0.058 5.575 3.936 0.063 C8 #10 N1 #2 3.322 0.206 0.660 -0.455 8.457 4.015 0.066 C8 #10 C4 #6 3.209 0.513 1.140 -0.627 0.000 4.075 0.067 C8 #10 C5 #7 3.772 -0.045 0.176 -0.220 0.000 4.075 0.067 C8 #10 C6 #8 3.145 0.698 1.411 -0.713 -1.061 4.075 0.067 C9 #11 N1 #2 4.607 -0.042 0.010 -0.052 4.755 3.991 0.067 C9 #11 C1 #3 3.643 -0.009 0.269 -0.278 -2.875 4.073 0.067 C9 #11 C3 #5 3.018 1.144 2.047 -0.902 0.000 4.053 0.067 C9 #11 C4 #6 3.469 0.083 0.451 -0.368 0.000 4.053 0.067 C9 #11 C5 #7 4.393 -0.055 0.024 -0.079 0.000 4.053 0.067 C9 #11 C6 #8 4.071 -0.067 0.063 -0.130 -0.639 4.053 0.067 C9 #11 C7 #9 3.346 0.217 0.681 -0.464 0.000 4.053 0.067 C10 #12 C2 #4 3.712 -0.031 0.214 -0.245 -2.944 4.075 0.067 C10 #12 C3 #5 3.858 -0.057 0.133 -0.190 0.000 4.075 0.067 C10 #12 C4 #6 4.141 -0.066 0.054 -0.120 0.000 4.075 0.067 C10 #12 C7 #9 4.432 -0.054 0.022 -0.077 0.000 4.075 0.067 C11 #13 C2 #4 4.418 -0.049 0.015 -0.064 2.046 3.938 0.068 C11 #13 C3 #5 4.224 -0.058 0.027 -0.086 0.000 3.938 0.068 C11 #13 C8 #10 3.665 -0.016 0.249 -0.265 -2.068 4.075 0.067 H1 #14 C1 #3 3.013 -0.016 0.102 -0.118 10.669 3.299 0.033 H2 #15 N1 #2 3.622 -0.030 0.019 -0.049 0.000 3.489 0.031 H2 #15 C1 #3 2.803 0.289 0.584 -0.295 0.000 3.633 0.027 H2 #15 C5 #7 2.770 0.305 0.611 -0.306 0.000 3.599 0.028 H2 #15 C6 #8 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028 H2 #15 C7 #9 2.652 0.547 0.951 -0.405 0.000 3.599 0.028 H2 #15 C8 #10 3.510 -0.016 0.065 -0.082 0.000 3.793 0.025 H3 #16 C1 #3 3.471 -0.025 0.049 -0.074 0.000 3.633 0.027 H3 #16 C5 #7 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H3 #16 C7 #9 2.789 0.277 0.571 -0.293 0.000 3.599 0.028 H3 #16 C8 #10 2.833 0.405 0.730 -0.325 0.000 3.793 0.025 H3 #16 C9 #11 2.825 0.385 0.706 -0.321 0.000 3.763 0.025 H3 #16 C10 #12 3.364 0.002 0.109 -0.107 0.000 3.793 0.025 H3 #16 C11 #13 3.385 -0.023 0.061 -0.084 0.000 3.599 0.028 H4 #17 C1 #3 3.341 -0.016 0.079 -0.095 0.000 3.633 0.027 H4 #17 C2 #4 2.891 0.155 0.388 -0.233 0.000 3.599 0.028 H4 #17 C6 #8 2.810 0.247 0.526 -0.279 0.000 3.599 0.028 H4 #17 C8 #10 2.961 0.217 0.462 -0.245 0.000 3.793 0.025 H4 #17 C9 #11 2.916 0.247 0.509 -0.262 0.000 3.763 0.025 H4 #17 C10 #12 3.410 -0.006 0.093 -0.098 0.000 3.793 0.025 H4 #17 H2 #15 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022 H4 #17 H3 #16 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H5 #18 C1 #3 3.907 -0.023 0.011 -0.034 0.000 3.633 0.027 H5 #18 C2 #4 3.515 -0.028 0.038 -0.066 0.000 3.599 0.028 H5 #18 C6 #8 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H5 #18 H2 #15 2.428 0.086 0.246 -0.160 0.000 2.970 0.022 H5 #18 H3 #16 2.471 0.059 0.202 -0.143 0.000 2.970 0.022 H6 #19 N1 #2 3.619 -0.030 0.019 -0.049 0.000 3.489 0.031 H6 #19 C1 #3 2.786 0.316 0.623 -0.307 0.000 3.633 0.027 H6 #19 C2 #4 3.402 -0.024 0.057 -0.081 0.000 3.599 0.028 H6 #19 C3 #5 2.787 0.280 0.575 -0.295 0.000 3.599 0.028 H6 #19 H2 #15 2.588 0.012 0.118 -0.106 0.000 2.970 0.022 H6 #19 H4 #17 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H6 #19 H5 #18 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H7 #20 C1 #3 3.450 -0.024 0.053 -0.077 0.000 3.633 0.027 H7 #20 C3 #5 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H7 #20 H4 #17 2.461 0.065 0.211 -0.146 0.000 2.970 0.022 H7 #20 H5 #18 2.485 0.051 0.189 -0.137 0.000 2.970 0.022 H8 #21 O1 #1 2.279 1.558 2.366 -0.807 0.000 3.325 0.035 H8 #21 N1 #2 2.678 0.354 0.700 -0.346 0.000 3.489 0.031 H8 #21 C2 #4 3.556 -0.028 0.033 -0.061 0.000 3.599 0.028 H8 #21 C4 #6 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H8 #21 H6 #19 2.450 0.072 0.222 -0.151 0.000 2.970 0.022 H8 #21 H7 #20 2.472 0.058 0.200 -0.142 0.000 2.970 0.022 H9 #22 O1 #1 3.340 -0.035 0.033 -0.068 0.000 3.325 0.035 H9 #22 N1 #2 3.129 -0.006 0.121 -0.127 0.000 3.489 0.031 H9 #22 C2 #4 2.903 0.145 0.371 -0.227 0.000 3.599 0.028 H9 #22 C3 #5 3.381 -0.023 0.062 -0.084 0.000 3.599 0.028 H9 #22 C4 #6 2.809 0.249 0.529 -0.280 0.000 3.599 0.028 H9 #22 C8 #10 2.867 0.345 0.647 -0.301 0.000 3.793 0.025 H9 #22 C9 #11 3.629 -0.024 0.040 -0.064 0.000 3.763 0.025 H9 #22 H4 #17 2.657 -0.003 0.086 -0.089 0.000 2.970 0.022 H9 #22 H6 #19 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #22 H7 #20 2.475 0.057 0.198 -0.141 0.000 2.970 0.022 H10 #23 N1 #2 2.691 0.329 0.664 -0.335 0.000 3.489 0.031 H10 #23 C1 #3 2.845 0.232 0.500 -0.268 0.000 3.633 0.027 H10 #23 C3 #5 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H10 #23 C8 #10 2.691 0.750 1.202 -0.452 0.000 3.793 0.025 H10 #23 C9 #11 3.669 -0.025 0.035 -0.059 0.000 3.763 0.025 H11 #24 N1 #2 2.787 0.190 0.458 -0.268 0.000 3.489 0.031 H11 #24 C1 #3 2.798 0.297 0.595 -0.298 0.000 3.633 0.027 H11 #24 C3 #5 2.761 0.321 0.634 -0.313 0.000 3.599 0.028 H11 #24 C8 #10 3.444 -0.010 0.082 -0.092 0.000 3.793 0.025 H11 #24 H2 #15 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H12 #25 C1 #3 3.514 -0.026 0.042 -0.068 0.000 3.633 0.027 H12 #25 C3 #5 2.745 0.349 0.674 -0.325 0.000 3.599 0.028 H12 #25 C8 #10 2.779 0.514 0.882 -0.367 0.000 3.793 0.025 H12 #25 C9 #11 3.245 0.024 0.155 -0.132 0.000 3.763 0.025 H12 #25 H2 #15 2.958 -0.022 0.023 -0.044 0.000 2.970 0.022 H12 #25 H3 #16 2.579 0.015 0.123 -0.108 0.000 2.970 0.022 H13 #26 N1 #2 3.191 -0.016 0.095 -0.112 -7.884 3.489 0.031 H13 #26 C1 #3 2.647 0.617 1.043 -0.426 4.544 3.633 0.027 H13 #26 C3 #5 3.551 -0.028 0.033 -0.061 0.000 3.599 0.028 H13 #26 C6 #8 3.383 -0.023 0.061 -0.084 0.885 3.599 0.028 H13 #26 C7 #9 2.911 0.137 0.359 -0.222 0.000 3.599 0.028 H13 #26 C10 #12 3.245 0.031 0.167 -0.136 -2.530 3.793 0.025 H13 #26 H9 #22 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022 H13 #26 H10 #23 2.706 -0.010 0.069 -0.079 0.000 2.970 0.022 H14 #27 C8 #10 3.263 0.026 0.157 -0.131 -2.517 3.793 0.025 H15 #28 C9 #11 3.192 0.042 0.188 -0.146 0.000 3.763 0.025 H15 #28 H14 #27 2.545 0.026 0.143 -0.118 0.000 2.970 0.022 H16 #29 C9 #11 3.168 0.051 0.205 -0.153 0.000 3.763 0.025 H16 #29 H14 #27 2.567 0.018 0.130 -0.111 0.000 2.970 0.022 H17 #30 C3 #5 3.722 -0.027 0.018 -0.045 0.000 3.599 0.028 H17 #30 C8 #10 3.568 -0.020 0.053 -0.073 0.000 3.793 0.025 H17 #30 C9 #11 2.645 0.849 1.338 -0.489 0.000 3.763 0.025 H17 #30 H3 #16 2.769 -0.016 0.052 -0.068 0.000 2.970 0.022 H17 #30 H14 #27 3.107 -0.020 0.012 -0.032 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-AMINOBENZOTRIAZOLE 981051420 New Structure Name/Conformational Index: SEKPED RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 4 3 EXOCYCLIC MULT BOND 9 1 SUBRING 2 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5A N2 #2 NPYL N3 #3 N5A C1 #4 C5B C2 #5 CB C3 #6 CB C4 #7 CB C5 #8 CB C6 #9 C5B N4 #10 NR H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HNR H6 #16 HNR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 65 N2 #2 39 N3 #3 65 C1 #4 64 C2 #5 37 C3 #6 37 C4 #7 37 C5 #8 37 C6 #9 64 N4 #10 8 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 23 H6 #16 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 N4 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.707 N2 #2 0.985 N3 #3 -0.707 C1 #4 0.289 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.150 C5 #8 -0.150 C6 #9 0.289 N4 #10 -0.869 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 H5 #15 0.360 H6 #16 0.360 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -67.45406 Bond Stretching 3.13457 Angle Bending 13.55010 Out-of-Plane Bending 0.03830 Stretch-Bend -2.45981 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.09420 Total Torsion 0.09420 Nonbonded vdW Repulsion 21.82348 vdW Attraction -10.80475 Net vdW 11.01873 Electrostatic -92.83015 RMS gradient = 3.48E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 65 39 0 1.334 1.339 -0.005 0.010 5.513 N1 #1 C6 #9 65 64 0 1.340 1.335 0.005 0.016 8.258 N2 #2 N3 #3 39 65 0 1.334 1.339 -0.005 0.010 5.513 N2 #2 N4 #10 39 8 0 1.385 1.408 -0.023 0.134 3.435 N3 #3 C1 #4 65 64 0 1.340 1.335 0.005 0.016 8.258 C1 #4 C2 #5 64 37 0 1.406 1.379 0.027 0.296 6.161 C1 #4 C6 #9 64 64 0 1.462 1.418 0.044 0.548 4.313 C2 #5 C3 #6 37 37 0 1.409 1.374 0.035 0.449 5.573 C2 #5 H1 #11 37 5 0 1.082 1.084 -0.002 0.002 5.306 C3 #6 C4 #7 37 37 0 1.422 1.374 0.048 0.838 5.573 C3 #6 H2 #12 37 5 0 1.091 1.084 0.007 0.017 5.306 C4 #7 C5 #8 37 37 0 1.409 1.374 0.035 0.453 5.573 C4 #7 H3 #13 37 5 0 1.091 1.084 0.007 0.017 5.306 C5 #8 C6 #9 37 64 0 1.405 1.379 0.026 0.295 6.161 C5 #8 H4 #14 37 5 0 1.082 1.084 -0.002 0.002 5.306 N4 #10 H5 #15 8 23 0 1.013 1.019 -0.006 0.016 6.490 N4 #10 H6 #16 8 23 0 1.013 1.019 -0.006 0.015 6.490 TOTAL BOND STRAIN ENERGY = 3.1346 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 39 65 64 0 102.730 101.550 1.180 0.053 1.738 N1 N2 #2 N3 65 39 65 0 118.334 116.898 1.437 0.065 1.462 N1 N2 #2 N4 65 39 8 0 120.690 127.145 -6.455 1.009 1.057 N3 N2 #2 N4 65 39 8 0 120.688 127.145 -6.457 1.010 1.057 N2 N3 #3 C1 39 65 64 0 102.729 101.550 1.179 0.052 1.738 N3 C1 #4 C2 65 64 37 0 129.597 134.844 -5.247 0.500 0.799 N3 C1 #4 C6 65 64 64 0 108.019 113.570 -5.551 0.643 0.916 C2 C1 #4 C6 37 64 64 0 122.383 136.087 -13.704 3.852 0.854 C1 C2 #5 C3 64 37 37 0 114.348 112.567 1.781 0.029 0.423 C1 C2 #5 H1 64 37 5 0 122.570 121.446 1.124 0.014 0.523 C3 C2 #5 H1 37 37 5 0 123.082 120.571 2.511 0.076 0.563 C2 C3 #6 C4 37 37 37 0 123.272 119.977 3.295 0.156 0.669 C2 C3 #6 H2 37 37 5 0 118.404 120.571 -2.167 0.059 0.563 C4 C3 #6 H2 37 37 5 0 118.324 120.571 -2.247 0.063 0.563 C3 C4 #7 C5 37 37 37 0 123.264 119.977 3.287 0.155 0.669 C3 C4 #7 H3 37 37 5 0 118.338 120.571 -2.233 0.062 0.563 C5 C4 #7 H3 37 37 5 0 118.397 120.571 -2.174 0.059 0.563 C4 C5 #8 C6 37 37 64 0 114.347 112.567 1.780 0.029 0.423 C4 C5 #8 H4 37 37 5 0 123.077 120.571 2.506 0.076 0.563 C6 C5 #8 H4 64 37 5 0 122.576 121.446 1.130 0.015 0.523 N1 C6 #9 C1 65 64 64 0 108.016 113.570 -5.554 0.643 0.916 N1 C6 #9 C5 65 64 37 0 129.597 134.844 -5.247 0.500 0.799 C1 C6 #9 C5 64 64 37 0 122.386 136.087 -13.701 3.851 0.854 N2 N4 #10 H5 39 8 23 0 107.748 111.820 -4.072 0.283 0.757 N2 N4 #10 H6 39 8 23 0 107.744 111.820 -4.076 0.284 0.757 H5 N4 #10 H6 23 8 23 0 106.939 105.998 0.941 0.011 0.595 TOTAL ANGLE STRAIN ENERGY = 13.5501 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 39 65 64 0 102.730 1.180 -0.005 -0.008 0.528 C6 N1 #1 N2 64 65 39 0 102.730 1.180 0.005 0.010 0.644 N1 N2 #2 N3 65 39 65 0 118.334 1.437 -0.005 -0.013 0.706 N3 N2 #2 N1 65 39 65 0 118.334 1.437 -0.005 -0.013 0.706 N1 N2 #2 N4 65 39 8 0 120.690 -6.455 -0.005 0.024 0.300 N4 N2 #2 N1 8 39 65 0 120.690 -6.455 -0.023 0.111 0.300 N3 N2 #2 N4 65 39 8 0 120.688 -6.457 -0.005 0.024 0.300 N4 N2 #2 N3 8 39 65 0 120.688 -6.457 -0.023 0.111 0.300 N2 N3 #3 C1 39 65 64 0 102.729 1.179 -0.005 -0.008 0.528 C1 N3 #3 N2 64 65 39 0 102.729 1.179 0.005 0.010 0.644 N3 C1 #4 C2 65 64 37 0 129.597 -5.247 0.005 -0.021 0.300 C2 C1 #4 N3 37 64 65 0 129.597 -5.247 0.027 -0.105 0.300 N3 C1 #4 C6 65 64 64 0 108.019 -5.551 0.005 -0.029 0.403 C6 C1 #4 N3 64 64 65 0 108.019 -5.551 0.044 -0.048 0.079 C2 C1 #4 C6 37 64 64 0 122.383 -13.704 0.027 -0.253 0.277 C6 C1 #4 C2 64 64 37 0 122.383 -13.704 0.044 -0.570 0.377 C1 C2 #5 C3 64 37 37 0 114.348 1.781 0.027 -0.027 -0.229 C3 C2 #5 C1 37 37 64 0 114.348 1.781 0.035 -0.035 -0.229 C1 C2 #5 H1 64 37 5 0 122.570 1.124 0.027 0.027 0.364 H1 C2 #5 C1 5 37 64 0 122.570 1.124 -0.002 -0.001 0.167 C3 C2 #5 H1 37 37 5 0 123.082 2.511 0.035 0.055 0.250 H1 C2 #5 C3 5 37 37 0 123.082 2.511 -0.002 -0.004 0.279 C2 C3 #6 C4 37 37 37 0 123.272 3.295 0.035 -0.118 -0.411 C4 C3 #6 C2 37 37 37 0 123.272 3.295 0.048 -0.163 -0.411 C2 C3 #6 H2 37 37 5 0 118.404 -2.167 0.035 -0.047 0.250 H2 C3 #6 C2 5 37 37 0 118.404 -2.167 0.007 -0.010 0.279 C4 C3 #6 H2 37 37 5 0 118.324 -2.247 0.048 -0.068 0.250 H2 C3 #6 C4 5 37 37 0 118.324 -2.247 0.007 -0.011 0.279 C3 C4 #7 C5 37 37 37 0 123.264 3.287 0.048 -0.163 -0.411 C5 C4 #7 C3 37 37 37 0 123.264 3.287 0.035 -0.118 -0.411 C3 C4 #7 H3 37 37 5 0 118.338 -2.233 0.048 -0.067 0.250 H3 C4 #7 C3 5 37 37 0 118.338 -2.233 0.007 -0.010 0.279 C5 C4 #7 H3 37 37 5 0 118.397 -2.174 0.035 -0.047 0.250 H3 C4 #7 C5 5 37 37 0 118.397 -2.174 0.007 -0.010 0.279 C4 C5 #8 C6 37 37 64 0 114.347 1.780 0.035 -0.036 -0.229 C6 C5 #8 C4 64 37 37 0 114.347 1.780 0.026 -0.027 -0.229 C4 C5 #8 H4 37 37 5 0 123.077 2.506 0.035 0.055 0.250 H4 C5 #8 C4 5 37 37 0 123.077 2.506 -0.002 -0.004 0.279 C6 C5 #8 H4 64 37 5 0 122.576 1.130 0.026 0.027 0.364 H4 C5 #8 C6 5 37 64 0 122.576 1.130 -0.002 -0.001 0.167 N1 C6 #9 C1 65 64 64 0 108.016 -5.554 0.005 -0.030 0.403 C1 C6 #9 N1 64 64 65 0 108.016 -5.554 0.044 -0.048 0.079 N1 C6 #9 C5 65 64 37 0 129.597 -5.247 0.005 -0.021 0.300 C5 C6 #9 N1 37 64 65 0 129.597 -5.247 0.026 -0.105 0.300 C1 C6 #9 C5 64 64 37 0 122.386 -13.701 0.044 -0.569 0.377 C5 C6 #9 C1 37 64 64 0 122.386 -13.701 0.026 -0.252 0.277 N2 N4 #10 H5 39 8 23 0 107.748 -4.072 -0.023 0.070 0.300 H5 N4 #10 N2 23 8 39 0 107.748 -4.072 -0.006 0.006 0.100 N2 N4 #10 H6 39 8 23 0 107.744 -4.076 -0.023 0.070 0.300 H6 N4 #10 N2 23 8 39 0 107.744 -4.076 -0.006 0.006 0.100 H5 N4 #10 H6 23 8 23 0 106.939 0.941 -0.006 -0.003 0.190 H6 N4 #10 H5 23 8 23 0 106.939 0.941 -0.006 -0.003 0.190 TOTAL STRETCH-BEND STRAIN ENERGY = -2.4598 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 N3 N4 #10 65 39 65 8 5.255 0.012 0.020 N1 N2 N4 N3 #3 65 39 8 65 -5.379 0.013 0.020 N3 N2 N4 N1 #1 65 39 8 65 5.379 0.013 0.020 N3 C1 C2 C6 #9 65 64 37 64 -0.434 0.000 0.040 N3 C1 C6 C2 #5 65 64 64 37 0.352 0.000 0.040 C2 C1 C6 N3 #3 37 64 64 65 -0.396 0.000 0.040 C1 C2 C3 H1 #11 64 37 37 5 0.000 0.000 0.012 C1 C2 H1 C3 #6 64 37 5 37 0.000 0.000 0.012 C3 C2 H1 C1 #4 37 37 5 64 0.000 0.000 0.012 C2 C3 C4 H2 #12 37 37 37 5 0.000 0.000 0.015 C2 C3 H2 C4 #7 37 37 5 37 0.000 0.000 0.015 C4 C3 H2 C2 #5 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H3 #13 37 37 37 5 0.000 0.000 0.015 C3 C4 H3 C5 #8 37 37 5 37 0.000 0.000 0.015 C5 C4 H3 C3 #6 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H4 #14 37 37 64 5 0.000 0.000 0.012 C4 C5 H4 C6 #9 37 37 5 64 0.000 0.000 0.012 C6 C5 H4 C4 #7 64 37 5 37 0.000 0.000 0.012 N1 C6 C1 C5 #8 65 64 64 37 -0.350 0.000 0.040 N1 C6 C5 C1 #4 65 64 37 64 0.432 0.000 0.040 C1 C6 C5 N1 #1 64 64 37 65 -0.394 0.000 0.040 N2 N4 H5 H6 #16 39 8 23 23 59.628 0.000 0.000 N2 N4 H6 H5 #15 39 8 23 23 -59.626 0.000 0.000 H5 N4 H6 N2 #2 23 8 23 39 59.200 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0383 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 C1 65 39 65 64 0 4.336 0.023 0.000 4.000 0.000 N1 N2 #2 N4 #10 H5 65 39 8 23 0 144.402 0.000 0.000 0.000 0.000 N1 N2 #2 N4 #10 H6 65 39 8 23 0 29.341 0.000 0.000 0.000 0.000 N1 C6 #9 C1 #4 N3 65 64 64 65 0 0.002 0.000 0.000 7.000 0.000 N1 C6 #9 C1 #4 C2 65 64 64 37 0 179.586 0.000 0.000 7.000 0.000 N1 C6 #9 C5 #8 C4 65 64 37 37 0 -179.607 0.000 0.000 7.000 0.000 N1 C6 #9 C5 #8 H4 65 64 37 5 0 0.450 0.000 0.000 7.000 0.000 N2 N1 #1 C6 #9 C1 39 65 64 64 0 2.333 0.012 0.000 7.000 0.000 N2 N1 #1 C6 #9 C5 39 65 64 37 0 -178.121 0.008 0.000 7.000 0.000 N2 N3 #3 C1 #4 C2 39 65 64 37 0 178.120 0.008 0.000 7.000 0.000 N2 N3 #3 C1 #4 C6 39 65 64 64 0 -2.337 0.012 0.000 7.000 0.000 N3 N2 #2 N1 #1 C6 65 39 65 64 0 -4.335 0.023 0.000 4.000 0.000 N3 N2 #2 N4 #10 H5 65 39 8 23 0 -29.340 0.000 0.000 0.000 0.000 N3 N2 #2 N4 #10 H6 65 39 8 23 0 -144.402 0.000 0.000 0.000 0.000 N3 C1 #4 C2 #5 C3 65 64 37 37 0 179.603 0.000 0.000 7.000 0.000 N3 C1 #4 C2 #5 H1 65 64 37 5 0 -0.449 0.000 0.000 7.000 0.000 N3 C1 #4 C6 #9 C5 65 64 64 37 0 -179.583 0.000 0.000 7.000 0.000 C1 N3 #3 N2 #2 N4 64 65 39 8 0 178.223 0.004 0.000 4.000 0.000 C1 C2 #5 C3 #6 C4 64 37 37 37 0 -0.118 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 H2 64 37 37 5 0 179.895 0.000 0.000 7.000 0.000 C1 C6 #9 C5 #8 C4 64 64 37 37 0 -0.118 0.000 0.000 7.000 0.000 C1 C6 #9 C5 #8 H4 64 64 37 5 0 179.939 0.000 0.000 7.000 0.000 C2 C1 #4 C6 #9 C5 37 64 64 37 0 0.000 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 C5 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C2 C3 #6 C4 #7 H3 37 37 37 5 0 -179.988 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 C6 37 37 64 64 0 0.117 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 C6 37 37 37 64 0 0.120 0.000 0.000 7.000 0.000 C3 C4 #7 C5 #8 H4 37 37 37 5 0 -179.938 0.000 0.000 7.000 0.000 C4 C3 #6 C2 #5 H1 37 37 37 5 0 179.934 0.000 0.000 7.000 0.000 C5 C4 #7 C3 #6 H2 37 37 37 5 0 179.986 0.000 0.000 7.000 0.000 C6 N1 #1 N2 #2 N4 64 65 39 8 0 -178.221 0.004 0.000 4.000 0.000 C6 C1 #4 C2 #5 H1 64 64 37 5 0 -179.935 0.000 0.000 7.000 0.000 C6 C5 #8 C4 #7 H3 64 37 37 5 0 -179.894 0.000 0.000 7.000 0.000 H1 C2 #5 C3 #6 H2 5 37 37 5 0 -0.053 0.000 0.000 7.000 0.000 H2 C3 #6 C4 #7 H3 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H3 C4 #7 C5 #8 H4 5 37 37 5 0 0.049 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0942 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -81.811 11.019 21.823 -10.805 -92.830 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #5 N1 #1 3.602 0.002 0.296 -0.294 7.231 4.055 0.068 C2 #5 N2 #2 3.476 0.112 0.512 -0.400 -10.435 4.095 0.069 C3 #6 N1 #1 4.085 -0.068 0.062 -0.129 8.513 4.055 0.068 C3 #6 N2 #2 4.379 -0.060 0.029 -0.089 -11.077 4.095 0.069 C3 #6 N3 #3 3.665 -0.023 0.240 -0.262 7.107 4.055 0.068 C4 #7 N1 #1 3.665 -0.023 0.240 -0.262 7.107 4.055 0.068 C4 #7 N2 #2 4.380 -0.060 0.029 -0.089 -11.076 4.095 0.069 C4 #7 N3 #3 4.085 -0.068 0.062 -0.129 8.513 4.055 0.068 C4 #7 C1 #4 2.770 4.318 6.279 -1.961 -3.826 4.193 0.068 C5 #8 N2 #2 3.476 0.112 0.512 -0.400 -10.435 4.095 0.069 C5 #8 N3 #3 3.602 0.002 0.296 -0.294 7.231 4.055 0.068 C5 #8 C2 #5 2.967 2.127 3.392 -1.265 1.857 4.193 0.068 C6 #9 C3 #6 2.770 4.319 6.280 -1.961 -3.826 4.193 0.068 N4 #10 C1 #4 3.420 0.194 0.654 -0.461 -18.011 4.115 0.069 N4 #10 C2 #5 4.765 -0.043 0.010 -0.053 8.989 4.115 0.069 N4 #10 C5 #8 4.765 -0.043 0.010 -0.053 8.989 4.115 0.069 N4 #10 C6 #9 3.420 0.194 0.654 -0.461 -18.010 4.115 0.069 H1 #11 N3 #3 2.845 0.183 0.439 -0.256 -9.122 3.563 0.030 H1 #11 C4 #7 3.480 -0.014 0.072 -0.086 -1.587 3.793 0.025 H1 #11 C5 #8 4.049 -0.021 0.011 -0.032 -1.823 3.793 0.025 H1 #11 C6 #9 3.505 -0.016 0.066 -0.082 3.035 3.793 0.025 H2 #12 C1 #4 3.362 0.002 0.110 -0.108 3.162 3.793 0.025 H2 #12 C5 #8 3.454 -0.011 0.079 -0.091 -1.599 3.793 0.025 H2 #12 C6 #9 3.859 -0.024 0.020 -0.044 3.680 3.793 0.025 H2 #12 H1 #11 2.518 0.036 0.162 -0.126 2.182 2.970 0.022 H3 #13 C1 #4 3.859 -0.024 0.020 -0.044 3.680 3.793 0.025 H3 #13 C2 #5 3.454 -0.011 0.079 -0.091 -1.599 3.793 0.025 H3 #13 C6 #9 3.362 0.002 0.110 -0.108 3.162 3.793 0.025 H3 #13 H2 #12 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H4 #14 N1 #1 2.845 0.183 0.439 -0.256 -9.122 3.563 0.030 H4 #14 C1 #4 3.505 -0.016 0.066 -0.082 3.035 3.793 0.025 H4 #14 C2 #5 4.049 -0.021 0.011 -0.032 -1.823 3.793 0.025 H4 #14 C3 #6 3.480 -0.014 0.072 -0.086 -1.587 3.793 0.025 H4 #14 H3 #13 2.518 0.036 0.162 -0.126 2.182 2.970 0.022 H5 #15 N3 #3 2.441 -0.014 0.039 -0.053 -25.442 2.602 0.017 H5 #15 C1 #4 3.676 -0.026 0.012 -0.038 9.265 3.403 0.031 H6 #16 N1 #1 2.441 -0.014 0.039 -0.053 -25.442 2.602 0.017 H6 #16 C6 #9 3.676 -0.026 0.012 -0.038 9.265 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-AMINOBENZIMIDAZOLE 981051420 New Structure Name/Conformational Index: SEKPIH RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 4 5 EXOCYCLIC MULT BOND 9 8 SUBRING 1 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL C1 #2 C5A N2 #3 N5B C2 #4 C5B C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 C5A N3 #10 NR H1 #11 HC H2 #12 HC H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HNR H7 #17 HNR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 C1 #2 63 N2 #3 66 C2 #4 64 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 63 N3 #10 8 H1 #11 5 H2 #12 5 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 23 H7 #17 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 N3 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.452 C1 #2 0.037 N2 #3 -0.565 C2 #4 0.227 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.152 N3 #10 -0.869 H1 #11 0.150 H2 #12 0.150 H3 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.360 H7 #17 0.360 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 9.55144 Bond Stretching 1.53482 Angle Bending 1.32771 Out-of-Plane Bending 0.00000 Stretch-Bend -0.57506 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 26.21528 vdW Attraction -13.10918 Net vdW 13.10610 Electrostatic -5.84213 RMS gradient = 3.60E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 39 63 0 1.365 1.364 0.001 0.000 6.301 N1 #1 C7 #9 39 63 0 1.370 1.364 0.006 0.017 6.301 N1 #1 N3 #10 39 8 0 1.418 1.408 0.010 0.026 3.435 C1 #2 N2 #3 63 66 0 1.316 1.313 0.003 0.005 8.326 C1 #2 H1 #11 63 5 0 1.081 1.080 0.001 0.000 5.531 N2 #3 C2 #4 66 64 0 1.375 1.369 0.006 0.013 4.456 C2 #4 C3 #5 64 37 0 1.403 1.379 0.024 0.243 6.161 C2 #4 C7 #9 64 63 0 1.395 1.377 0.018 0.152 7.118 C3 #5 C4 #6 37 37 0 1.401 1.374 0.027 0.269 5.573 C3 #5 H2 #12 37 5 0 1.084 1.084 0.000 0.000 5.306 C4 #6 C5 #7 37 37 0 1.397 1.374 0.023 0.196 5.573 C4 #6 H3 #13 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #7 C6 #8 37 37 0 1.400 1.374 0.026 0.255 5.573 C5 #7 H4 #14 37 5 0 1.088 1.084 0.004 0.007 5.306 C6 #8 C7 #9 37 63 0 1.401 1.372 0.029 0.345 6.095 C6 #8 H5 #15 37 5 0 1.084 1.084 0.000 0.000 5.306 N3 #10 H6 #16 8 23 0 1.018 1.019 -0.001 0.000 6.490 N3 #10 H7 #17 8 23 0 1.018 1.019 -0.001 0.000 6.490 TOTAL BOND STRAIN ENERGY = 1.5348 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C7 63 39 63 0 108.454 109.599 -1.145 0.033 1.152 C1 N1 #1 N3 63 39 8 0 125.662 124.868 0.794 0.014 1.000 C7 N1 #1 N3 63 39 8 0 125.885 124.868 1.017 0.022 1.000 N1 C1 #2 N2 39 63 66 0 111.747 110.865 0.882 0.017 1.012 N1 C1 #2 H1 39 63 5 0 122.243 121.127 1.116 0.017 0.617 N2 C1 #2 H1 66 63 5 0 126.009 125.134 0.875 0.011 0.643 C1 N2 #3 C2 63 66 64 0 104.791 103.779 1.012 0.027 1.206 N2 C2 #4 C3 66 64 37 0 129.405 130.337 -0.932 0.016 0.845 N2 C2 #4 C7 66 64 63 0 111.349 111.621 -0.272 0.002 1.038 C3 C2 #4 C7 37 64 63 0 119.247 117.966 1.281 0.032 0.906 C2 C3 #5 C4 64 37 37 0 118.827 112.567 6.260 0.348 0.423 C2 C3 #5 H2 64 37 5 0 120.007 121.446 -1.439 0.024 0.523 C4 C3 #5 H2 37 37 5 0 121.166 120.571 0.595 0.004 0.563 C3 C4 #6 C5 37 37 37 0 120.831 119.977 0.854 0.011 0.669 C3 C4 #6 H3 37 37 5 0 119.380 120.571 -1.191 0.018 0.563 C5 C4 #6 H3 37 37 5 0 119.790 120.571 -0.781 0.008 0.563 C4 C5 #7 C6 37 37 37 0 121.285 119.977 1.308 0.025 0.669 C4 C5 #7 H4 37 37 5 0 119.335 120.571 -1.236 0.019 0.563 C6 C5 #7 H4 37 37 5 0 119.379 120.571 -1.192 0.018 0.563 C5 C6 #8 C7 37 37 63 0 116.909 111.243 5.666 0.323 0.478 C5 C6 #8 H5 37 37 5 0 121.147 120.571 0.576 0.004 0.563 C7 C6 #8 H5 63 37 5 0 121.944 121.238 0.706 0.008 0.702 N1 C7 #9 C2 39 63 64 0 103.659 107.255 -3.596 0.236 0.813 N1 C7 #9 C6 39 63 37 0 133.439 132.046 1.393 0.043 1.011 C2 C7 #9 C6 64 63 37 0 122.902 122.881 0.021 0.000 0.679 N1 N3 #10 H6 39 8 23 0 110.612 111.820 -1.208 0.024 0.757 N1 N3 #10 H7 39 8 23 0 110.611 111.820 -1.209 0.024 0.757 H6 N3 #10 H7 23 8 23 0 106.204 105.998 0.206 0.001 0.595 TOTAL ANGLE STRAIN ENERGY = 1.3277 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C7 63 39 63 0 108.454 -1.145 0.001 -0.001 0.469 C7 N1 #1 C1 63 39 63 0 108.454 -1.145 0.006 -0.008 0.469 C1 N1 #1 N3 63 39 8 0 125.662 0.794 0.001 0.001 0.300 N3 N1 #1 C1 8 39 63 0 125.662 0.794 0.010 0.006 0.300 C7 N1 #1 N3 63 39 8 0 125.885 1.017 0.006 0.005 0.300 N3 N1 #1 C7 8 39 63 0 125.885 1.017 0.010 0.008 0.300 N1 C1 #2 N2 39 63 66 0 111.747 0.882 0.001 0.001 0.436 N2 C1 #2 N1 66 63 39 0 111.747 0.882 0.003 0.003 0.525 N1 C1 #2 H1 39 63 5 0 122.243 1.116 0.001 0.002 0.654 H1 C1 #2 N1 5 63 39 0 122.243 1.116 0.001 0.000 0.009 N2 C1 #2 H1 66 63 5 0 126.009 0.875 0.003 0.003 0.464 H1 C1 #2 N2 5 63 66 0 126.009 0.875 0.001 0.000 0.110 C1 N2 #3 C2 63 66 64 0 104.791 1.012 0.003 0.002 0.213 C2 N2 #3 C1 64 66 63 0 104.791 1.012 0.006 -0.003 -0.173 N2 C2 #4 C3 66 64 37 0 129.405 -0.932 0.006 -0.005 0.300 C3 C2 #4 N2 37 64 66 0 129.405 -0.932 0.024 -0.017 0.300 N2 C2 #4 C7 66 64 63 0 111.349 -0.272 0.006 0.000 0.078 C7 C2 #4 N2 63 64 66 0 111.349 -0.272 0.018 -0.002 0.171 C3 C2 #4 C7 37 64 63 0 119.247 1.281 0.024 0.005 0.059 C7 C2 #4 C3 63 64 37 0 119.247 1.281 0.018 0.017 0.299 C2 C3 #5 C4 64 37 37 0 118.827 6.260 0.024 -0.086 -0.229 C4 C3 #5 C2 37 37 64 0 118.827 6.260 0.027 -0.096 -0.229 C2 C3 #5 H2 64 37 5 0 120.007 -1.439 0.024 -0.032 0.364 H2 C3 #5 C2 5 37 64 0 120.007 -1.439 0.000 0.000 0.167 C4 C3 #5 H2 37 37 5 0 121.166 0.595 0.027 0.010 0.250 H2 C3 #5 C4 5 37 37 0 121.166 0.595 0.000 0.000 0.279 C3 C4 #6 C5 37 37 37 0 120.831 0.854 0.027 -0.023 -0.411 C5 C4 #6 C3 37 37 37 0 120.831 0.854 0.023 -0.020 -0.411 C3 C4 #6 H3 37 37 5 0 119.380 -1.191 0.027 -0.020 0.250 H3 C4 #6 C3 5 37 37 0 119.380 -1.191 0.004 -0.003 0.279 C5 C4 #6 H3 37 37 5 0 119.790 -0.781 0.023 -0.011 0.250 H3 C4 #6 C5 5 37 37 0 119.790 -0.781 0.004 -0.002 0.279 C4 C5 #7 C6 37 37 37 0 121.285 1.308 0.023 -0.031 -0.411 C6 C5 #7 C4 37 37 37 0 121.285 1.308 0.026 -0.035 -0.411 C4 C5 #7 H4 37 37 5 0 119.335 -1.236 0.023 -0.018 0.250 H4 C5 #7 C4 5 37 37 0 119.335 -1.236 0.004 -0.004 0.279 C6 C5 #7 H4 37 37 5 0 119.379 -1.192 0.026 -0.019 0.250 H4 C5 #7 C6 5 37 37 0 119.379 -1.192 0.004 -0.004 0.279 C5 C6 #8 C7 37 37 63 0 116.909 5.666 0.026 -0.064 -0.173 C7 C6 #8 C5 63 37 37 0 116.909 5.666 0.029 -0.088 -0.215 C5 C6 #8 H5 37 37 5 0 121.147 0.576 0.026 0.009 0.250 H5 C6 #8 C5 5 37 37 0 121.147 0.576 0.000 0.000 0.279 C7 C6 #8 H5 63 37 5 0 121.944 0.706 0.029 0.022 0.434 H5 C6 #8 C7 5 37 63 0 121.944 0.706 0.000 0.000 0.216 N1 C7 #9 C2 39 63 64 0 103.659 -3.596 0.006 -0.024 0.422 C2 C7 #9 N1 64 63 39 0 103.659 -3.596 0.018 -0.065 0.409 N1 C7 #9 C6 39 63 37 0 133.439 1.393 0.006 0.011 0.523 C6 C7 #9 N1 37 63 39 0 133.439 1.393 0.029 0.018 0.178 C2 C7 #9 C6 64 63 37 0 122.902 0.021 0.018 0.000 0.497 C6 C7 #9 C2 37 63 64 0 122.902 0.021 0.029 0.000 -0.045 N1 N3 #10 H6 39 8 23 0 110.612 -1.208 0.010 -0.009 0.300 H6 N3 #10 N1 23 8 39 0 110.612 -1.208 -0.001 0.000 0.100 N1 N3 #10 H7 39 8 23 0 110.611 -1.209 0.010 -0.009 0.300 H7 N3 #10 N1 23 8 39 0 110.611 -1.209 -0.001 0.000 0.100 H6 N3 #10 H7 23 8 23 0 106.204 0.206 -0.001 0.000 0.190 H7 N3 #10 H6 23 8 23 0 106.204 0.206 -0.001 0.000 0.190 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5751 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C7 N3 #10 63 39 63 8 0.000 0.000 0.020 C1 N1 N3 C7 #9 63 39 8 63 0.000 0.000 0.020 C7 N1 N3 C1 #2 63 39 8 63 0.000 0.000 0.020 N1 C1 N2 H1 #11 39 63 66 5 0.000 0.000 0.068 N1 C1 H1 N2 #3 39 63 5 66 0.000 0.000 0.068 N2 C1 H1 N1 #1 66 63 5 39 0.000 0.000 0.068 N2 C2 C3 C7 #9 66 64 37 63 0.000 0.000 0.040 N2 C2 C7 C3 #5 66 64 63 37 0.000 0.000 0.040 C3 C2 C7 N2 #3 37 64 63 66 0.000 0.000 0.040 C2 C3 C4 H2 #12 64 37 37 5 0.000 0.000 0.012 C2 C3 H2 C4 #6 64 37 5 37 0.000 0.000 0.012 C4 C3 H2 C2 #4 37 37 5 64 0.000 0.000 0.012 C3 C4 C5 H3 #13 37 37 37 5 0.000 0.000 0.015 C3 C4 H3 C5 #7 37 37 5 37 0.000 0.000 0.015 C5 C4 H3 C3 #5 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H4 #14 37 37 37 5 0.000 0.000 0.015 C4 C5 H4 C6 #8 37 37 5 37 0.000 0.000 0.015 C6 C5 H4 C4 #6 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H5 #15 37 37 63 5 0.000 0.000 0.008 C5 C6 H5 C7 #9 37 37 5 63 0.000 0.000 0.008 C7 C6 H5 C5 #7 63 37 5 37 0.000 0.000 0.008 N1 C7 C2 C6 #8 39 63 64 37 0.000 0.000 0.010 N1 C7 C6 C2 #4 39 63 37 64 0.000 0.000 0.010 C2 C7 C6 N1 #1 64 63 37 39 0.000 0.000 0.010 N1 N3 H6 H7 #17 39 8 23 23 56.211 0.000 0.000 N1 N3 H7 H6 #16 39 8 23 23 -56.211 0.000 0.000 H6 N3 H7 N1 #1 23 8 23 39 54.103 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 39 63 66 64 0 0.001 0.000 0.000 7.000 0.000 N1 C7 #9 C2 #4 N2 39 63 64 66 0 0.000 0.000 0.000 7.000 0.000 N1 C7 #9 C2 #4 C3 39 63 64 37 0 179.998 0.000 0.000 7.000 0.000 N1 C7 #9 C6 #8 C5 39 63 37 37 0 179.999 0.000 0.000 7.000 0.000 N1 C7 #9 C6 #8 H5 39 63 37 5 0 0.004 0.000 0.000 7.000 0.000 C1 N1 #1 C7 #9 C2 63 39 63 64 0 0.001 0.000 0.000 4.000 0.000 C1 N1 #1 C7 #9 C6 63 39 63 37 0 -180.000 0.000 0.000 4.000 0.000 C1 N1 #1 N3 #10 H6 63 39 8 23 0 -121.309 0.000 0.000 0.000 0.000 C1 N1 #1 N3 #10 H7 63 39 8 23 0 121.304 0.000 0.000 0.000 0.000 C1 N2 #3 C2 #4 C3 63 66 64 37 0 -179.998 0.000 0.000 7.000 0.000 C1 N2 #3 C2 #4 C7 63 66 64 63 0 0.000 0.000 0.000 7.000 0.000 N2 C1 #2 N1 #1 C7 66 63 39 63 0 -0.001 0.000 0.000 4.000 0.000 N2 C1 #2 N1 #1 N3 66 63 39 8 0 -179.999 0.000 0.000 4.000 0.000 N2 C2 #4 C3 #5 C4 66 64 37 37 0 180.000 0.000 0.000 7.000 0.000 N2 C2 #4 C3 #5 H2 66 64 37 5 0 -0.005 0.000 0.000 7.000 0.000 N2 C2 #4 C7 #9 C6 66 64 63 37 0 -180.000 0.000 0.000 7.000 0.000 C2 N2 #3 C1 #2 H1 64 66 63 5 0 -179.997 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 C5 64 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H3 64 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C2 C7 #9 N1 #1 N3 64 63 39 8 0 179.999 0.000 0.000 4.000 0.000 C2 C7 #9 C6 #8 C5 64 63 37 37 0 -0.001 0.000 0.000 7.000 0.000 C2 C7 #9 C6 #8 H5 64 63 37 5 0 -179.997 0.000 0.000 7.000 0.000 C3 C2 #4 C7 #9 C6 37 64 63 37 0 -0.002 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H4 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 C7 37 37 64 63 0 0.002 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 C7 37 37 37 63 0 0.004 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 H2 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C6 C5 #7 C4 #6 H3 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C6 C7 #9 N1 #1 N3 37 63 39 8 0 -0.002 0.000 0.000 4.000 0.000 C7 N1 #1 C1 #2 H1 63 39 63 5 0 179.997 0.000 0.000 4.000 0.000 C7 N1 #1 N3 #10 H6 63 39 8 23 0 58.693 0.000 0.000 0.000 0.000 C7 N1 #1 N3 #10 H7 63 39 8 23 0 -58.693 0.000 0.000 0.000 0.000 C7 C2 #4 C3 #5 H2 63 64 37 5 0 179.998 0.000 0.000 7.000 0.000 C7 C6 #8 C5 #7 H4 63 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 N3 N1 #1 C1 #2 H1 8 39 63 5 0 -0.001 0.000 0.000 4.000 0.000 H2 C3 #5 C4 #6 H3 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 H3 C4 #6 C5 #7 H4 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H4 C5 #7 C6 #8 H5 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 7.264 13.106 26.215 -13.109 -5.842 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 N1 #1 3.508 0.083 0.460 -0.377 -4.748 4.095 0.069 C3 #5 C1 #2 3.510 0.160 0.591 -0.431 -0.383 4.193 0.068 C4 #6 N1 #1 4.097 -0.069 0.068 -0.137 -5.432 4.095 0.069 C4 #6 C1 #2 4.499 -0.058 0.027 -0.086 -0.400 4.193 0.068 C4 #6 N2 #3 3.736 -0.053 0.129 -0.183 5.579 3.955 0.063 C5 #7 N1 #1 3.727 -0.031 0.224 -0.255 -4.473 4.095 0.069 C5 #7 C1 #2 4.531 -0.057 0.025 -0.082 -0.397 4.193 0.068 C5 #7 N2 #3 4.154 -0.058 0.033 -0.091 6.697 3.955 0.063 C5 #7 C2 #4 2.793 3.985 5.844 -1.859 -2.986 4.193 0.068 C6 #8 C1 #2 3.605 0.072 0.435 -0.363 -0.373 4.193 0.068 C6 #8 N2 #3 3.618 -0.033 0.192 -0.225 5.757 3.955 0.063 C6 #8 C3 #5 2.841 3.364 5.032 -1.668 1.938 4.193 0.068 C7 #9 C4 #6 2.760 4.470 6.476 -2.006 2.016 4.193 0.068 N3 #10 N2 #3 3.580 -0.049 0.170 -0.220 33.703 3.850 0.068 N3 #10 C2 #4 3.560 0.057 0.412 -0.355 -13.620 4.115 0.069 N3 #10 C5 #7 4.538 -0.053 0.019 -0.073 9.435 4.115 0.069 N3 #10 C6 #8 3.168 0.754 1.509 -0.755 10.090 4.115 0.069 H1 #11 C2 #4 3.187 0.053 0.205 -0.152 2.622 3.793 0.025 H1 #11 C7 #9 3.247 0.030 0.165 -0.135 -1.718 3.793 0.025 H1 #11 N3 #10 2.779 0.376 0.711 -0.334 -11.476 3.667 0.028 H2 #12 C1 #2 4.037 -0.022 0.011 -0.033 0.445 3.793 0.025 H2 #12 N2 #3 2.821 0.078 0.290 -0.212 -7.355 3.368 0.034 H2 #12 C5 #7 3.420 -0.007 0.089 -0.097 -1.615 3.793 0.025 H2 #12 C6 #8 3.926 -0.023 0.016 -0.039 -1.879 3.793 0.025 H2 #12 C7 #9 3.398 -0.004 0.097 -0.101 -1.642 3.793 0.025 H3 #13 C2 #4 3.399 -0.004 0.096 -0.100 2.461 3.793 0.025 H3 #13 C6 #8 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025 H3 #13 C7 #9 3.847 -0.024 0.020 -0.045 -1.938 3.793 0.025 H3 #13 H2 #12 2.495 0.046 0.180 -0.134 2.201 2.970 0.022 H4 #14 C2 #4 3.881 -0.024 0.018 -0.042 2.879 3.793 0.025 H4 #14 C3 #5 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H4 #14 C7 #9 3.380 -0.001 0.103 -0.104 -1.651 3.793 0.025 H4 #14 H3 #13 2.470 0.059 0.202 -0.143 2.224 2.970 0.022 H5 #15 N1 #1 2.918 0.158 0.394 -0.236 5.693 3.633 0.028 H5 #15 C2 #4 3.440 -0.010 0.083 -0.093 2.432 3.793 0.025 H5 #15 C3 #5 3.926 -0.023 0.016 -0.039 -1.879 3.793 0.025 H5 #15 C4 #6 3.423 -0.007 0.089 -0.096 -1.614 3.793 0.025 H5 #15 N3 #10 3.033 0.087 0.277 -0.190 -14.039 3.667 0.028 H5 #15 H4 #14 2.495 0.047 0.181 -0.134 2.202 2.970 0.022 H6 #16 C1 #2 3.139 -0.020 0.086 -0.106 1.026 3.403 0.031 H6 #16 C6 #8 3.164 -0.022 0.078 -0.101 -5.579 3.403 0.031 H6 #16 C7 #9 2.774 0.132 0.368 -0.236 -4.813 3.403 0.031 H6 #16 H5 #15 2.840 -0.021 0.017 -0.038 6.204 2.792 0.021 H7 #17 C1 #2 3.139 -0.020 0.086 -0.106 1.026 3.403 0.031 H7 #17 C6 #8 3.164 -0.022 0.078 -0.101 -5.579 3.403 0.031 H7 #17 C7 #9 2.774 0.132 0.368 -0.236 -4.813 3.403 0.031 H7 #17 H5 #15 2.840 -0.021 0.017 -0.038 6.204 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS(TRIPHENYLSILANOL) 12-CROWN-4 981051420 New Structure Name/Conformational Index: SELFIY RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 3 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI O1 #2 -O- C1 #3 CB C2 #4 CB C3 #5 CB C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB C13 #15 CB C14 #16 CB C15 #17 CB C16 #18 CB C17 #19 CB C18 #20 CB H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC H11 #31 HC H12 #32 HC H13 #33 HC H14 #34 HC H15 #35 HC H23 #36 HO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 O1 #2 6 C1 #3 37 C2 #4 37 C3 #5 37 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 C13 #15 37 C14 #16 37 C15 #17 37 C16 #18 37 C17 #19 37 C18 #20 37 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 H11 #31 5 H12 #32 5 H13 #33 5 H14 #34 5 H15 #35 5 H23 #36 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 O1 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 C13 #15 0.000 C14 #16 0.000 C15 #17 0.000 C16 #18 0.000 C17 #19 0.000 C18 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 H11 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H15 #35 0.000 H23 #36 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.960 O1 #2 -0.697 C1 #3 -0.221 C2 #4 -0.150 C3 #5 -0.150 C4 #6 -0.150 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.221 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 C11 #13 -0.150 C12 #14 -0.150 C13 #15 -0.221 C14 #16 -0.150 C15 #17 -0.150 C16 #18 -0.150 C17 #19 -0.150 C18 #20 -0.150 H1 #21 0.150 H2 #22 0.150 H3 #23 0.150 H4 #24 0.150 H5 #25 0.150 H6 #26 0.150 H7 #27 0.150 H8 #28 0.150 H9 #29 0.150 H10 #30 0.150 H11 #31 0.150 H12 #32 0.150 H13 #33 0.150 H14 #34 0.150 H15 #35 0.150 H23 #36 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 77.47075 Bond Stretching 6.31360 Angle Bending 3.84337 Out-of-Plane Bending 0.00425 Stretch-Bend -1.33230 Bond Torsion Rotatable Bonds 0.14587 Ring Bonds 0.01698 Total Torsion 0.16286 Nonbonded vdW Repulsion 82.89674 vdW Attraction -41.69381 Net vdW 41.20293 Electrostatic 27.27604 RMS gradient = 3.43E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 O1 #2 19 6 0 1.657 1.660 -0.003 0.003 4.661 SI1 #1 C1 #3 19 37 0 1.860 1.809 0.051 0.517 3.072 SI1 #1 C7 #9 19 37 0 1.860 1.809 0.051 0.526 3.072 SI1 #1 C13 #15 19 37 0 1.854 1.809 0.045 0.415 3.072 O1 #2 H23 #36 6 21 0 0.969 0.972 -0.003 0.004 7.794 C1 #3 C2 #4 37 37 0 1.409 1.374 0.035 0.448 5.573 C1 #3 C6 #8 37 37 0 1.409 1.374 0.035 0.449 5.573 C2 #4 C3 #5 37 37 0 1.398 1.374 0.024 0.217 5.573 C2 #4 H1 #21 37 5 0 1.090 1.084 0.006 0.013 5.306 C3 #5 C4 #6 37 37 0 1.392 1.374 0.018 0.121 5.573 C3 #5 H2 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 C4 #6 C5 #7 37 37 0 1.392 1.374 0.018 0.121 5.573 C4 #6 H3 #23 37 5 0 1.086 1.084 0.002 0.002 5.306 C5 #7 C6 #8 37 37 0 1.398 1.374 0.024 0.216 5.573 C5 #7 H4 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 C6 #8 H5 #25 37 5 0 1.090 1.084 0.006 0.015 5.306 C7 #9 C8 #10 37 37 0 1.408 1.374 0.034 0.434 5.573 C7 #9 C12 #14 37 37 0 1.410 1.374 0.036 0.489 5.573 C8 #10 C9 #11 37 37 0 1.398 1.374 0.024 0.224 5.573 C8 #10 H6 #26 37 5 0 1.090 1.084 0.006 0.015 5.306 C9 #11 C10 #12 37 37 0 1.391 1.374 0.017 0.117 5.573 C9 #11 H7 #27 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #12 C11 #13 37 37 0 1.391 1.374 0.017 0.115 5.573 C10 #12 H8 #28 37 5 0 1.087 1.084 0.003 0.002 5.306 C11 #13 C12 #14 37 37 0 1.398 1.374 0.024 0.218 5.573 C11 #13 H9 #29 37 5 0 1.087 1.084 0.003 0.003 5.306 C12 #14 H10 #30 37 5 0 1.090 1.084 0.006 0.015 5.306 C13 #15 C14 #16 37 37 0 1.409 1.374 0.035 0.447 5.573 C13 #15 C18 #20 37 37 0 1.408 1.374 0.034 0.444 5.573 C14 #16 C15 #17 37 37 0 1.398 1.374 0.024 0.218 5.573 C14 #16 H11 #31 37 5 0 1.090 1.084 0.006 0.015 5.306 C15 #17 C16 #18 37 37 0 1.392 1.374 0.018 0.119 5.573 C15 #17 H12 #32 37 5 0 1.087 1.084 0.003 0.003 5.306 C16 #18 C17 #19 37 37 0 1.392 1.374 0.018 0.120 5.573 C16 #18 H13 #33 37 5 0 1.086 1.084 0.002 0.002 5.306 C17 #19 C18 #20 37 37 0 1.398 1.374 0.024 0.222 5.573 C17 #19 H14 #34 37 5 0 1.087 1.084 0.003 0.003 5.306 C18 #20 H15 #35 37 5 0 1.089 1.084 0.005 0.010 5.306 TOTAL BOND STRAIN ENERGY = 6.3136 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 SI1 #1 C1 6 19 37 0 109.338 108.096 1.242 0.029 0.870 O1 SI1 #1 C7 6 19 37 0 107.710 108.096 -0.386 0.003 0.870 O1 SI1 #1 C13 6 19 37 0 110.477 108.096 2.381 0.106 0.870 C1 SI1 #1 C7 37 19 37 0 109.933 105.045 4.888 0.367 0.726 C1 SI1 #1 C13 37 19 37 0 108.572 105.045 3.527 0.193 0.726 C7 SI1 #1 C13 37 19 37 0 110.798 105.045 5.753 0.506 0.726 SI1 O1 #2 H23 19 6 21 0 114.699 118.204 -3.505 0.165 0.597 SI1 C1 #3 C2 19 37 37 0 122.001 125.278 -3.277 0.159 0.660 SI1 C1 #3 C6 19 37 37 0 120.358 125.278 -4.920 0.362 0.660 C2 C1 #3 C6 37 37 37 0 117.640 119.977 -2.337 0.081 0.669 C1 C2 #4 C3 37 37 37 0 121.114 119.977 1.137 0.019 0.669 C1 C2 #4 H1 37 37 5 0 120.898 120.571 0.327 0.001 0.563 C3 C2 #4 H1 37 37 5 0 117.988 120.571 -2.583 0.084 0.563 C2 C3 #5 C4 37 37 37 0 120.166 119.977 0.189 0.001 0.669 C2 C3 #5 H2 37 37 5 0 119.884 120.571 -0.687 0.006 0.563 C4 C3 #5 H2 37 37 5 0 119.949 120.571 -0.622 0.005 0.563 C3 C4 #6 C5 37 37 37 0 119.796 119.977 -0.181 0.000 0.669 C3 C4 #6 H3 37 37 5 0 120.119 120.571 -0.452 0.003 0.563 C5 C4 #6 H3 37 37 5 0 120.084 120.571 -0.487 0.003 0.563 C4 C5 #7 C6 37 37 37 0 120.132 119.977 0.155 0.000 0.669 C4 C5 #7 H4 37 37 5 0 120.009 120.571 -0.562 0.004 0.563 C6 C5 #7 H4 37 37 5 0 119.858 120.571 -0.713 0.006 0.563 C1 C6 #8 C5 37 37 37 0 121.150 119.977 1.173 0.020 0.669 C1 C6 #8 H5 37 37 5 0 120.618 120.571 0.047 0.000 0.563 C5 C6 #8 H5 37 37 5 0 118.231 120.571 -2.340 0.069 0.563 SI1 C7 #9 C8 19 37 37 0 121.742 125.278 -3.536 0.185 0.660 SI1 C7 #9 C12 19 37 37 0 120.737 125.278 -4.541 0.308 0.660 C8 C7 #9 C12 37 37 37 0 117.507 119.977 -2.470 0.091 0.669 C7 C8 #10 C9 37 37 37 0 121.166 119.977 1.189 0.021 0.669 C7 C8 #10 H6 37 37 5 0 121.022 120.571 0.451 0.003 0.563 C9 C8 #10 H6 37 37 5 0 117.812 120.571 -2.759 0.096 0.563 C8 C9 #11 C10 37 37 37 0 120.212 119.977 0.235 0.001 0.669 C8 C9 #11 H7 37 37 5 0 119.794 120.571 -0.777 0.008 0.563 C10 C9 #11 H7 37 37 5 0 119.994 120.571 -0.577 0.004 0.563 C9 C10 #12 C11 37 37 37 0 119.768 119.977 -0.209 0.001 0.669 C9 C10 #12 H8 37 37 5 0 120.090 120.571 -0.481 0.003 0.563 C11 C10 #12 H8 37 37 5 0 120.142 120.571 -0.429 0.002 0.563 C10 C11 #13 C12 37 37 37 0 120.123 119.977 0.146 0.000 0.669 C10 C11 #13 H9 37 37 5 0 119.955 120.571 -0.616 0.005 0.563 C12 C11 #13 H9 37 37 5 0 119.923 120.571 -0.648 0.005 0.563 C7 C12 #14 C11 37 37 37 0 121.220 119.977 1.243 0.022 0.669 C7 C12 #14 H10 37 37 5 0 120.876 120.571 0.305 0.001 0.563 C11 C12 #14 H10 37 37 5 0 117.903 120.571 -2.668 0.090 0.563 SI1 C13 #15 C14 19 37 37 0 120.715 125.278 -4.563 0.311 0.660 SI1 C13 #15 C18 19 37 37 0 121.682 125.278 -3.596 0.192 0.660 C14 C13 #15 C18 37 37 37 0 117.602 119.977 -2.375 0.084 0.669 C13 C14 #16 C15 37 37 37 0 121.186 119.977 1.209 0.021 0.669 C13 C14 #16 H11 37 37 5 0 120.567 120.571 -0.004 0.000 0.563 C15 C14 #16 H11 37 37 5 0 118.247 120.571 -2.324 0.068 0.563 C14 C15 #17 C16 37 37 37 0 120.126 119.977 0.149 0.000 0.669 C14 C15 #17 H12 37 37 5 0 119.837 120.571 -0.734 0.007 0.563 C16 C15 #17 H12 37 37 5 0 120.036 120.571 -0.535 0.004 0.563 C15 C16 #18 C17 37 37 37 0 119.781 119.977 -0.196 0.001 0.669 C15 C16 #18 H13 37 37 5 0 120.099 120.571 -0.472 0.003 0.563 C17 C16 #18 H13 37 37 5 0 120.119 120.571 -0.452 0.003 0.563 C16 C17 #19 C18 37 37 37 0 120.175 119.977 0.198 0.001 0.669 C16 C17 #19 H14 37 37 5 0 119.971 120.571 -0.600 0.004 0.563 C18 C17 #19 H14 37 37 5 0 119.854 120.571 -0.717 0.006 0.563 C13 C18 #20 C17 37 37 37 0 121.129 119.977 1.152 0.019 0.669 C13 C18 #20 H15 37 37 5 0 120.866 120.571 0.295 0.001 0.563 C17 C18 #20 H15 37 37 5 0 118.005 120.571 -2.566 0.083 0.563 TOTAL ANGLE STRAIN ENERGY = 3.8434 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 SI1 #1 C1 6 19 37 0 109.338 1.242 -0.003 -0.003 0.300 C1 SI1 #1 O1 37 19 6 0 109.338 1.242 0.051 0.048 0.300 O1 SI1 #1 C7 6 19 37 0 107.710 -0.386 -0.003 0.001 0.300 C7 SI1 #1 O1 37 19 6 0 107.710 -0.386 0.051 -0.015 0.300 O1 SI1 #1 C13 6 19 37 0 110.477 2.381 -0.003 -0.005 0.300 C13 SI1 #1 O1 37 19 6 0 110.477 2.381 0.045 0.081 0.300 C1 SI1 #1 C7 37 19 37 0 109.933 4.888 0.051 0.187 0.300 C7 SI1 #1 C1 37 19 37 0 109.933 4.888 0.051 0.189 0.300 C1 SI1 #1 C13 37 19 37 0 108.572 3.527 0.051 0.135 0.300 C13 SI1 #1 C1 37 19 37 0 108.572 3.527 0.045 0.120 0.300 C7 SI1 #1 C13 37 19 37 0 110.798 5.753 0.051 0.223 0.300 C13 SI1 #1 C7 37 19 37 0 110.798 5.753 0.045 0.196 0.300 SI1 O1 #2 H23 19 6 21 0 114.699 -3.505 -0.003 0.009 0.350 H23 O1 #2 SI1 21 6 19 0 114.699 -3.505 -0.003 0.001 0.050 SI1 C1 #3 C2 19 37 37 0 122.001 -3.277 0.051 -0.209 0.500 C2 C1 #3 SI1 37 37 19 0 122.001 -3.277 0.035 -0.085 0.300 SI1 C1 #3 C6 19 37 37 0 120.358 -4.920 0.051 -0.314 0.500 C6 C1 #3 SI1 37 37 19 0 120.358 -4.920 0.035 -0.128 0.300 C2 C1 #3 C6 37 37 37 0 117.640 -2.337 0.035 0.084 -0.411 C6 C1 #3 C2 37 37 37 0 117.640 -2.337 0.035 0.084 -0.411 C1 C2 #4 C3 37 37 37 0 121.114 1.137 0.035 -0.041 -0.411 C3 C2 #4 C1 37 37 37 0 121.114 1.137 0.024 -0.028 -0.411 C1 C2 #4 H1 37 37 5 0 120.898 0.327 0.035 0.007 0.250 H1 C2 #4 C1 5 37 37 0 120.898 0.327 0.006 0.001 0.279 C3 C2 #4 H1 37 37 5 0 117.988 -2.583 0.024 -0.039 0.250 H1 C2 #4 C3 5 37 37 0 117.988 -2.583 0.006 -0.011 0.279 C2 C3 #5 C4 37 37 37 0 120.166 0.189 0.024 -0.005 -0.411 C4 C3 #5 C2 37 37 37 0 120.166 0.189 0.018 -0.003 -0.411 C2 C3 #5 H2 37 37 5 0 119.884 -0.687 0.024 -0.010 0.250 H2 C3 #5 C2 5 37 37 0 119.884 -0.687 0.003 -0.001 0.279 C4 C3 #5 H2 37 37 5 0 119.949 -0.622 0.018 -0.007 0.250 H2 C3 #5 C4 5 37 37 0 119.949 -0.622 0.003 -0.001 0.279 C3 C4 #6 C5 37 37 37 0 119.796 -0.181 0.018 0.003 -0.411 C5 C4 #6 C3 37 37 37 0 119.796 -0.181 0.018 0.003 -0.411 C3 C4 #6 H3 37 37 5 0 120.119 -0.452 0.018 -0.005 0.250 H3 C4 #6 C3 5 37 37 0 120.119 -0.452 0.002 -0.001 0.279 C5 C4 #6 H3 37 37 5 0 120.084 -0.487 0.018 -0.005 0.250 H3 C4 #6 C5 5 37 37 0 120.084 -0.487 0.002 -0.001 0.279 C4 C5 #7 C6 37 37 37 0 120.132 0.155 0.018 -0.003 -0.411 C6 C5 #7 C4 37 37 37 0 120.132 0.155 0.024 -0.004 -0.411 C4 C5 #7 H4 37 37 5 0 120.009 -0.562 0.018 -0.006 0.250 H4 C5 #7 C4 5 37 37 0 120.009 -0.562 0.003 -0.001 0.279 C6 C5 #7 H4 37 37 5 0 119.858 -0.713 0.024 -0.011 0.250 H4 C5 #7 C6 5 37 37 0 119.858 -0.713 0.003 -0.001 0.279 C1 C6 #8 C5 37 37 37 0 121.150 1.173 0.035 -0.042 -0.411 C5 C6 #8 C1 37 37 37 0 121.150 1.173 0.024 -0.029 -0.411 C1 C6 #8 H5 37 37 5 0 120.618 0.047 0.035 0.001 0.250 H5 C6 #8 C1 5 37 37 0 120.618 0.047 0.006 0.000 0.279 C5 C6 #8 H5 37 37 5 0 118.231 -2.340 0.024 -0.035 0.250 H5 C6 #8 C5 5 37 37 0 118.231 -2.340 0.006 -0.010 0.279 SI1 C7 #9 C8 19 37 37 0 121.742 -3.536 0.051 -0.228 0.500 C8 C7 #9 SI1 37 37 19 0 121.742 -3.536 0.034 -0.091 0.300 SI1 C7 #9 C12 19 37 37 0 120.737 -4.541 0.051 -0.293 0.500 C12 C7 #9 SI1 37 37 19 0 120.737 -4.541 0.036 -0.124 0.300 C8 C7 #9 C12 37 37 37 0 117.507 -2.470 0.034 0.087 -0.411 C12 C7 #9 C8 37 37 37 0 117.507 -2.470 0.036 0.092 -0.411 C7 C8 #10 C9 37 37 37 0 121.166 1.189 0.034 -0.042 -0.411 C9 C8 #10 C7 37 37 37 0 121.166 1.189 0.024 -0.030 -0.411 C7 C8 #10 H6 37 37 5 0 121.022 0.451 0.034 0.010 0.250 H6 C8 #10 C7 5 37 37 0 121.022 0.451 0.006 0.002 0.279 C9 C8 #10 H6 37 37 5 0 117.812 -2.759 0.024 -0.042 0.250 H6 C8 #10 C9 5 37 37 0 117.812 -2.759 0.006 -0.012 0.279 C8 C9 #11 C10 37 37 37 0 120.212 0.235 0.024 -0.006 -0.411 C10 C9 #11 C8 37 37 37 0 120.212 0.235 0.017 -0.004 -0.411 C8 C9 #11 H7 37 37 5 0 119.794 -0.777 0.024 -0.012 0.250 H7 C9 #11 C8 5 37 37 0 119.794 -0.777 0.003 -0.002 0.279 C10 C9 #11 H7 37 37 5 0 119.994 -0.577 0.017 -0.006 0.250 H7 C9 #11 C10 5 37 37 0 119.994 -0.577 0.003 -0.001 0.279 C9 C10 #12 C11 37 37 37 0 119.768 -0.209 0.017 0.004 -0.411 C11 C10 #12 C9 37 37 37 0 119.768 -0.209 0.017 0.004 -0.411 C9 C10 #12 H8 37 37 5 0 120.090 -0.481 0.017 -0.005 0.250 H8 C10 #12 C9 5 37 37 0 120.090 -0.481 0.003 -0.001 0.279 C11 C10 #12 H8 37 37 5 0 120.142 -0.429 0.017 -0.005 0.250 H8 C10 #12 C11 5 37 37 0 120.142 -0.429 0.003 -0.001 0.279 C10 C11 #13 C12 37 37 37 0 120.123 0.146 0.017 -0.003 -0.411 C12 C11 #13 C10 37 37 37 0 120.123 0.146 0.024 -0.004 -0.411 C10 C11 #13 H9 37 37 5 0 119.955 -0.616 0.017 -0.007 0.250 H9 C11 #13 C10 5 37 37 0 119.955 -0.616 0.003 -0.001 0.279 C12 C11 #13 H9 37 37 5 0 119.923 -0.648 0.024 -0.010 0.250 H9 C11 #13 C12 5 37 37 0 119.923 -0.648 0.003 -0.001 0.279 C7 C12 #14 C11 37 37 37 0 121.220 1.243 0.036 -0.046 -0.411 C11 C12 #14 C7 37 37 37 0 121.220 1.243 0.024 -0.031 -0.411 C7 C12 #14 H10 37 37 5 0 120.876 0.305 0.036 0.007 0.250 H10 C12 #14 C7 5 37 37 0 120.876 0.305 0.006 0.001 0.279 C11 C12 #14 H10 37 37 5 0 117.903 -2.668 0.024 -0.040 0.250 H10 C12 #14 C11 5 37 37 0 117.903 -2.668 0.006 -0.012 0.279 SI1 C13 #15 C14 19 37 37 0 120.715 -4.563 0.045 -0.260 0.500 C14 C13 #15 SI1 37 37 19 0 120.715 -4.563 0.035 -0.119 0.300 SI1 C13 #15 C18 19 37 37 0 121.682 -3.596 0.045 -0.205 0.500 C18 C13 #15 SI1 37 37 19 0 121.682 -3.596 0.034 -0.093 0.300 C14 C13 #15 C18 37 37 37 0 117.602 -2.375 0.035 0.085 -0.411 C18 C13 #15 C14 37 37 37 0 117.602 -2.375 0.034 0.084 -0.411 C13 C14 #16 C15 37 37 37 0 121.186 1.209 0.035 -0.043 -0.411 C15 C14 #16 C13 37 37 37 0 121.186 1.209 0.024 -0.030 -0.411 C13 C14 #16 H11 37 37 5 0 120.567 -0.004 0.035 0.000 0.250 H11 C14 #16 C13 5 37 37 0 120.567 -0.004 0.006 0.000 0.279 C15 C14 #16 H11 37 37 5 0 118.247 -2.324 0.024 -0.035 0.250 H11 C14 #16 C15 5 37 37 0 118.247 -2.324 0.006 -0.010 0.279 C14 C15 #17 C16 37 37 37 0 120.126 0.149 0.024 -0.004 -0.411 C16 C15 #17 C14 37 37 37 0 120.126 0.149 0.018 -0.003 -0.411 C14 C15 #17 H12 37 37 5 0 119.837 -0.734 0.024 -0.011 0.250 H12 C15 #17 C14 5 37 37 0 119.837 -0.734 0.003 -0.001 0.279 C16 C15 #17 H12 37 37 5 0 120.036 -0.535 0.018 -0.006 0.250 H12 C15 #17 C16 5 37 37 0 120.036 -0.535 0.003 -0.001 0.279 C15 C16 #18 C17 37 37 37 0 119.781 -0.196 0.018 0.004 -0.411 C17 C16 #18 C15 37 37 37 0 119.781 -0.196 0.018 0.004 -0.411 C15 C16 #18 H13 37 37 5 0 120.099 -0.472 0.018 -0.005 0.250 H13 C16 #18 C15 5 37 37 0 120.099 -0.472 0.002 -0.001 0.279 C17 C16 #18 H13 37 37 5 0 120.119 -0.452 0.018 -0.005 0.250 H13 C16 #18 C17 5 37 37 0 120.119 -0.452 0.002 -0.001 0.279 C16 C17 #19 C18 37 37 37 0 120.175 0.198 0.018 -0.004 -0.411 C18 C17 #19 C16 37 37 37 0 120.175 0.198 0.024 -0.005 -0.411 C16 C17 #19 H14 37 37 5 0 119.971 -0.600 0.018 -0.007 0.250 H14 C17 #19 C16 5 37 37 0 119.971 -0.600 0.003 -0.001 0.279 C18 C17 #19 H14 37 37 5 0 119.854 -0.717 0.024 -0.011 0.250 H14 C17 #19 C18 5 37 37 0 119.854 -0.717 0.003 -0.001 0.279 C13 C18 #20 C17 37 37 37 0 121.129 1.152 0.034 -0.041 -0.411 C17 C18 #20 C13 37 37 37 0 121.129 1.152 0.024 -0.029 -0.411 C13 C18 #20 H15 37 37 5 0 120.866 0.295 0.034 0.006 0.250 H15 C18 #20 C13 5 37 37 0 120.866 0.295 0.005 0.001 0.279 C17 C18 #20 H15 37 37 5 0 118.005 -2.566 0.024 -0.039 0.250 H15 C18 #20 C17 5 37 37 0 118.005 -2.566 0.005 -0.009 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -1.3323 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- SI1 C1 C2 C6 #8 19 37 37 37 0.316 0.000 0.035 SI1 C1 C6 C2 #4 19 37 37 37 -0.310 0.000 0.035 C2 C1 C6 SI1 #1 37 37 37 19 0.302 0.000 0.035 C1 C2 C3 H1 #21 37 37 37 5 0.000 0.000 0.015 C1 C2 H1 C3 #5 37 37 5 37 0.000 0.000 0.015 C3 C2 H1 C1 #3 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H2 #22 37 37 37 5 -0.122 0.000 0.015 C2 C3 H2 C4 #6 37 37 5 37 0.121 0.000 0.015 C4 C3 H2 C2 #4 37 37 5 37 -0.121 0.000 0.015 C3 C4 C5 H3 #23 37 37 37 5 -0.222 0.000 0.015 C3 C4 H3 C5 #7 37 37 5 37 0.223 0.000 0.015 C5 C4 H3 C3 #5 37 37 5 37 -0.223 0.000 0.015 C4 C5 C6 H4 #24 37 37 37 5 -0.217 0.000 0.015 C4 C5 H4 C6 #8 37 37 5 37 0.217 0.000 0.015 C6 C5 H4 C4 #6 37 37 5 37 -0.217 0.000 0.015 C1 C6 C5 H5 #25 37 37 37 5 0.313 0.000 0.015 C1 C6 H5 C5 #7 37 37 5 37 -0.311 0.000 0.015 C5 C6 H5 C1 #3 37 37 5 37 0.304 0.000 0.015 SI1 C7 C8 C12 #14 19 37 37 37 -1.220 0.001 0.035 SI1 C7 C12 C8 #10 19 37 37 37 1.207 0.001 0.035 C8 C7 C12 SI1 #1 37 37 37 19 -1.169 0.001 0.035 C7 C8 C9 H6 #26 37 37 37 5 0.168 0.000 0.015 C7 C8 H6 C9 #11 37 37 5 37 -0.168 0.000 0.015 C9 C8 H6 C7 #9 37 37 5 37 0.163 0.000 0.015 C8 C9 C10 H7 #27 37 37 37 5 0.140 0.000 0.015 C8 C9 H7 C10 #12 37 37 5 37 -0.139 0.000 0.015 C10 C9 H7 C8 #10 37 37 5 37 0.139 0.000 0.015 C9 C10 C11 H8 #28 37 37 37 5 0.134 0.000 0.015 C9 C10 H8 C11 #13 37 37 5 37 -0.135 0.000 0.015 C11 C10 H8 C9 #11 37 37 5 37 0.135 0.000 0.015 C10 C11 C12 H9 #29 37 37 37 5 0.000 0.000 0.015 C10 C11 H9 C12 #14 37 37 5 37 0.000 0.000 0.015 C12 C11 H9 C10 #12 37 37 5 37 0.000 0.000 0.015 C7 C12 C11 H10 #30 37 37 37 5 0.410 0.000 0.015 C7 C12 H10 C11 #13 37 37 5 37 -0.409 0.000 0.015 C11 C12 H10 C7 #9 37 37 5 37 0.397 0.000 0.015 SI1 C13 C14 C18 #20 19 37 37 37 -0.300 0.000 0.035 SI1 C13 C18 C14 #16 19 37 37 37 0.303 0.000 0.035 C14 C13 C18 SI1 #1 37 37 37 19 -0.291 0.000 0.035 C13 C14 C15 H11 #31 37 37 37 5 -0.128 0.000 0.015 C13 C14 H11 C15 #17 37 37 5 37 0.127 0.000 0.015 C15 C14 H11 C13 #15 37 37 5 37 -0.124 0.000 0.015 C14 C15 C16 H12 #32 37 37 37 5 -0.133 0.000 0.015 C14 C15 H12 C16 #18 37 37 5 37 0.133 0.000 0.015 C16 C15 H12 C14 #16 37 37 5 37 -0.133 0.000 0.015 C15 C16 C17 H13 #33 37 37 37 5 -0.175 0.000 0.015 C15 C16 H13 C17 #19 37 37 5 37 0.175 0.000 0.015 C17 C16 H13 C15 #17 37 37 5 37 -0.175 0.000 0.015 C16 C17 C18 H14 #34 37 37 37 5 -0.131 0.000 0.015 C16 C17 H14 C18 #20 37 37 5 37 0.131 0.000 0.015 C18 C17 H14 C16 #18 37 37 5 37 -0.131 0.000 0.015 C13 C18 C17 H15 #35 37 37 37 5 0.000 0.000 0.015 C13 C18 H15 C17 #19 37 37 5 37 0.000 0.000 0.015 C17 C18 H15 C13 #15 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0042 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 C1 #3 C2 #4 C3 19 37 37 37 0 179.988 0.000 0.000 7.000 0.000 SI1 C1 #3 C2 #4 H1 19 37 37 5 0 0.017 0.000 0.000 7.000 0.000 SI1 C1 #3 C6 #8 C5 19 37 37 37 0 179.974 0.000 0.000 7.000 0.000 SI1 C1 #3 C6 #8 H5 19 37 37 5 0 0.338 0.000 0.000 7.000 0.000 SI1 C7 #9 C8 #10 C9 19 37 37 37 0 179.385 0.001 0.000 7.000 0.000 SI1 C7 #9 C8 #10 H6 19 37 37 5 0 -0.418 0.000 0.000 7.000 0.000 SI1 C7 #9 C12 #14 C11 19 37 37 37 0 -179.436 0.001 0.000 7.000 0.000 SI1 C7 #9 C12 #14 H10 19 37 37 5 0 1.042 0.002 0.000 7.000 0.000 SI1 C13 #15 C14 #16 C15 19 37 37 37 0 179.554 0.000 0.000 7.000 0.000 SI1 C13 #15 C14 #16 H11 19 37 37 5 0 -0.594 0.001 0.000 7.000 0.000 SI1 C13 #15 C18 #20 C17 19 37 37 37 0 -179.564 0.000 0.000 7.000 0.000 SI1 C13 #15 C18 #20 H15 19 37 37 5 0 0.488 0.001 0.000 7.000 0.000 O1 SI1 #1 C1 #3 C2 6 19 37 37 0 -153.213 0.000 0.000 0.000 0.000 O1 SI1 #1 C1 #3 C6 6 19 37 37 0 27.153 0.000 0.000 0.000 0.000 O1 SI1 #1 C7 #9 C8 6 19 37 37 0 -103.788 0.000 0.000 0.000 0.000 O1 SI1 #1 C7 #9 C12 6 19 37 37 0 74.793 0.000 0.000 0.000 0.000 O1 SI1 #1 C13 #15 C14 6 19 37 37 0 8.161 0.000 0.000 0.000 0.000 O1 SI1 #1 C13 #15 C18 6 19 37 37 0 -172.191 0.000 0.000 0.000 0.000 C1 SI1 #1 O1 #2 H23 37 19 6 21 0 83.134 0.049 0.000 0.000 0.150 C1 SI1 #1 C7 #9 C8 37 19 37 37 0 137.161 0.000 0.000 0.000 0.000 C1 SI1 #1 C7 #9 C12 37 19 37 37 0 -44.258 0.000 0.000 0.000 0.000 C1 SI1 #1 C13 #15 C14 37 19 37 37 0 128.054 0.000 0.000 0.000 0.000 C1 SI1 #1 C13 #15 C18 37 19 37 37 0 -52.299 0.000 0.000 0.000 0.000 C1 C2 #4 C3 #5 C4 37 37 37 37 0 0.174 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 H2 37 37 37 5 0 -179.966 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 C4 37 37 37 37 0 -0.084 0.000 0.000 7.000 0.000 C1 C6 #8 C5 #7 H4 37 37 37 5 0 -179.834 0.000 0.000 7.000 0.000 C2 C1 #3 SI1 #1 C7 37 37 19 37 0 -35.164 0.000 0.000 0.000 0.000 C2 C1 #3 SI1 #1 C13 37 37 19 37 0 86.188 0.000 0.000 0.000 0.000 C2 C1 #3 C6 #8 C5 37 37 37 37 0 0.324 0.000 0.000 7.000 0.000 C2 C1 #3 C6 #8 H5 37 37 37 5 0 -179.312 0.001 0.000 7.000 0.000 C2 C3 #5 C4 #6 C5 37 37 37 37 0 0.078 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H3 37 37 37 5 0 179.821 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #3 C6 37 37 37 37 0 -0.369 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 C6 37 37 37 37 0 -0.122 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H4 37 37 37 5 0 179.627 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 H1 37 37 37 5 0 -179.855 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 H5 37 37 37 5 0 179.560 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 H2 37 37 37 5 0 -179.782 0.000 0.000 7.000 0.000 C6 C1 #3 SI1 #1 C7 37 37 19 37 0 145.201 0.000 0.000 0.000 0.000 C6 C1 #3 SI1 #1 C13 37 37 19 37 0 -93.446 0.000 0.000 0.000 0.000 C6 C1 #3 C2 #4 H1 37 37 37 5 0 179.661 0.000 0.000 7.000 0.000 C6 C5 #7 C4 #6 H3 37 37 37 5 0 -179.865 0.000 0.000 7.000 0.000 C7 SI1 #1 O1 #2 H23 37 19 6 21 0 -36.296 0.051 0.000 0.000 0.150 C7 SI1 #1 C13 #15 C14 37 19 37 37 0 -111.126 0.000 0.000 0.000 0.000 C7 SI1 #1 C13 #15 C18 37 19 37 37 0 68.521 0.000 0.000 0.000 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.301 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H7 37 37 37 5 0 179.860 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 C10 37 37 37 37 0 0.372 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 H9 37 37 37 5 0 -179.615 0.000 0.000 7.000 0.000 C8 C7 #9 SI1 #1 C13 37 37 19 37 0 17.151 0.000 0.000 0.000 0.000 C8 C7 #9 C12 #14 C11 37 37 37 37 0 -0.797 0.001 0.000 7.000 0.000 C8 C7 #9 C12 #14 H10 37 37 37 5 0 179.681 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 C11 37 37 37 37 0 -0.151 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 H8 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C9 C8 #10 C7 #9 C12 37 37 37 37 0 0.760 0.001 0.000 7.000 0.000 C9 C10 #12 C11 #13 C12 37 37 37 37 0 0.116 0.000 0.000 7.000 0.000 C9 C10 #12 C11 #13 H9 37 37 37 5 0 -179.896 0.000 0.000 7.000 0.000 C10 C9 #11 C8 #10 H6 37 37 37 5 0 179.509 0.001 0.000 7.000 0.000 C10 C11 #13 C12 #14 H10 37 37 37 5 0 179.908 0.000 0.000 7.000 0.000 C11 C10 #12 C9 #11 H7 37 37 37 5 0 179.687 0.000 0.000 7.000 0.000 C12 C7 #9 SI1 #1 C13 37 37 19 37 0 -164.268 0.000 0.000 0.000 0.000 C12 C7 #9 C8 #10 H6 37 37 37 5 0 -179.043 0.002 0.000 7.000 0.000 C12 C11 #13 C10 #12 H8 37 37 37 5 0 179.961 0.000 0.000 7.000 0.000 C13 SI1 #1 O1 #2 H23 37 19 6 21 0 -157.436 0.047 0.000 0.000 0.150 C13 C14 #16 C15 #17 C16 37 37 37 37 0 0.033 0.000 0.000 7.000 0.000 C13 C14 #16 C15 #17 H12 37 37 37 5 0 179.879 0.000 0.000 7.000 0.000 C13 C18 #20 C17 #19 C16 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C13 C18 #20 C17 #19 H14 37 37 37 5 0 -179.855 0.000 0.000 7.000 0.000 C14 C13 #15 C18 #20 C17 37 37 37 37 0 0.094 0.000 0.000 7.000 0.000 C14 C13 #15 C18 #20 H15 37 37 37 5 0 -179.854 0.000 0.000 7.000 0.000 C14 C15 #17 C16 #18 C17 37 37 37 37 0 0.058 0.000 0.000 7.000 0.000 C14 C15 #17 C16 #18 H13 37 37 37 5 0 179.856 0.000 0.000 7.000 0.000 C15 C14 #16 C13 #15 C18 37 37 37 37 0 -0.107 0.000 0.000 7.000 0.000 C15 C16 #18 C17 #19 C18 37 37 37 37 0 -0.071 0.000 0.000 7.000 0.000 C15 C16 #18 C17 #19 H14 37 37 37 5 0 179.777 0.000 0.000 7.000 0.000 C16 C15 #17 C14 #16 H11 37 37 37 5 0 -179.822 0.000 0.000 7.000 0.000 C16 C17 #19 C18 #20 H15 37 37 37 5 0 179.943 0.000 0.000 7.000 0.000 C17 C16 #18 C15 #17 H12 37 37 37 5 0 -179.788 0.000 0.000 7.000 0.000 C18 C13 #15 C14 #16 H11 37 37 37 5 0 179.744 0.000 0.000 7.000 0.000 C18 C17 #19 C16 #18 H13 37 37 37 5 0 -179.869 0.000 0.000 7.000 0.000 H1 C2 #4 C3 #5 H2 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 H2 C3 #5 C4 #6 H3 5 37 37 5 0 -0.039 0.000 0.000 7.000 0.000 H3 C4 #6 C5 #7 H4 5 37 37 5 0 -0.116 0.000 0.000 7.000 0.000 H4 C5 #7 C6 #8 H5 5 37 37 5 0 -0.189 0.000 0.000 7.000 0.000 H6 C8 #10 C9 #11 H7 5 37 37 5 0 -0.330 0.000 0.000 7.000 0.000 H7 C9 #11 C10 #12 H8 5 37 37 5 0 -0.158 0.000 0.000 7.000 0.000 H8 C10 #12 C11 #13 H9 5 37 37 5 0 -0.052 0.000 0.000 7.000 0.000 H9 C11 #13 C12 #14 H10 5 37 37 5 0 -0.079 0.000 0.000 7.000 0.000 H11 C14 #16 C15 #17 H12 5 37 37 5 0 0.024 0.000 0.000 7.000 0.000 H12 C15 #17 C16 #18 H13 5 37 37 5 0 0.010 0.000 0.000 7.000 0.000 H13 C16 #18 C17 #19 H14 5 37 37 5 0 -0.021 0.000 0.000 7.000 0.000 H14 C17 #19 C18 #20 H15 5 37 37 5 0 0.094 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.1629 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 68.625 41.203 82.897 -41.694 27.276 0.146 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 O1 #2 4.143 -0.057 0.032 -0.090 6.214 3.936 0.063 C3 #5 SI1 #1 4.172 -0.059 0.366 -0.426 -8.498 4.568 0.118 C4 #6 SI1 #1 4.685 -0.115 0.085 -0.200 -10.104 4.568 0.118 C4 #6 C1 #3 2.825 3.563 5.293 -1.730 2.872 4.193 0.068 C5 #7 SI1 #1 4.157 -0.053 0.383 -0.436 -8.528 4.568 0.118 C5 #7 C2 #4 2.786 4.087 5.978 -1.891 1.976 4.193 0.068 C6 #8 O1 #2 3.206 0.268 0.743 -0.475 8.002 3.936 0.063 C6 #8 C3 #5 2.785 4.098 5.992 -1.894 1.977 4.193 0.068 C7 #9 C2 #4 3.402 0.314 0.841 -0.528 2.392 4.193 0.068 C7 #9 C3 #5 4.753 -0.046 0.013 -0.060 2.292 4.193 0.068 C7 #9 C6 #8 4.279 -0.066 0.052 -0.119 1.907 4.193 0.068 C8 #10 O1 #2 3.804 -0.060 0.097 -0.157 6.760 3.936 0.063 C8 #10 C1 #3 4.246 -0.067 0.058 -0.125 1.922 4.193 0.068 C8 #10 C2 #4 4.476 -0.059 0.029 -0.088 1.651 4.193 0.068 C9 #11 SI1 #1 4.171 -0.059 0.368 -0.427 -8.501 4.568 0.118 C10 #12 SI1 #1 4.687 -0.115 0.085 -0.199 -10.098 4.568 0.118 C10 #12 C7 #9 2.827 3.538 5.261 -1.722 2.870 4.193 0.068 C11 #13 SI1 #1 4.163 -0.055 0.377 -0.432 -8.516 4.568 0.118 C11 #13 C1 #3 4.775 -0.045 0.012 -0.058 2.282 4.193 0.068 C11 #13 C2 #4 4.655 -0.051 0.017 -0.068 1.588 4.193 0.068 C11 #13 C8 #10 2.786 4.088 5.978 -1.891 1.976 4.193 0.068 C12 #14 O1 #2 3.532 -0.012 0.241 -0.254 7.273 3.936 0.063 C12 #14 C1 #3 3.439 0.253 0.745 -0.492 2.366 4.193 0.068 C12 #14 C2 #4 3.540 0.129 0.537 -0.408 2.081 4.193 0.068 C12 #14 C3 #5 4.687 -0.049 0.016 -0.065 1.577 4.193 0.068 C12 #14 C6 #8 4.562 -0.055 0.023 -0.078 1.620 4.193 0.068 C12 #14 C9 #11 2.784 4.118 6.018 -1.900 1.978 4.193 0.068 C13 #15 C2 #4 3.802 -0.026 0.230 -0.257 2.143 4.193 0.068 C13 #15 C6 #8 3.850 -0.039 0.198 -0.237 2.117 4.193 0.068 C13 #15 C8 #10 3.331 0.454 1.057 -0.604 2.442 4.193 0.068 C13 #15 C9 #11 4.711 -0.048 0.015 -0.063 2.312 4.193 0.068 C13 #15 C12 #14 4.360 -0.064 0.041 -0.105 1.872 4.193 0.068 C14 #16 O1 #2 3.178 0.316 0.819 -0.503 8.071 3.936 0.063 C14 #16 C1 #3 4.151 -0.068 0.077 -0.145 1.965 4.193 0.068 C14 #16 C6 #8 4.695 -0.049 0.016 -0.065 1.575 4.193 0.068 C14 #16 C7 #9 4.058 -0.065 0.103 -0.168 2.010 4.193 0.068 C14 #16 C8 #10 4.149 -0.068 0.077 -0.145 1.779 4.193 0.068 C15 #17 SI1 #1 4.155 -0.052 0.385 -0.437 -8.531 4.568 0.118 C16 #18 SI1 #1 4.680 -0.115 0.086 -0.201 -10.114 4.568 0.118 C16 #18 C13 #15 2.826 3.555 5.283 -1.727 2.871 4.193 0.068 C17 #19 SI1 #1 4.164 -0.056 0.375 -0.431 -8.514 4.568 0.118 C17 #19 C1 #3 4.796 -0.044 0.012 -0.056 2.272 4.193 0.068 C17 #19 C8 #10 4.758 -0.046 0.013 -0.059 1.554 4.193 0.068 C17 #19 C14 #16 2.784 4.106 6.003 -1.897 1.977 4.193 0.068 C18 #20 O1 #2 4.196 -0.055 0.027 -0.082 6.136 3.936 0.063 C18 #20 C1 #3 3.480 0.196 0.651 -0.455 2.339 4.193 0.068 C18 #20 C2 #4 3.792 -0.023 0.238 -0.261 1.945 4.193 0.068 C18 #20 C6 #8 4.430 -0.061 0.033 -0.095 1.668 4.193 0.068 C18 #20 C7 #9 3.678 0.025 0.343 -0.318 2.215 4.193 0.068 C18 #20 C8 #10 3.729 0.000 0.291 -0.291 1.977 4.193 0.068 C18 #20 C15 #17 2.785 4.090 5.981 -1.892 1.976 4.193 0.068 H1 #21 SI1 #1 3.023 1.098 1.738 -0.640 11.676 4.290 0.033 H1 #21 C4 #6 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H1 #21 C5 #7 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H1 #21 C6 #8 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H1 #21 C7 #9 3.014 0.164 0.382 -0.218 -3.593 3.793 0.025 H1 #21 C8 #10 3.865 -0.024 0.019 -0.043 -1.909 3.793 0.025 H1 #21 C12 #14 3.164 0.063 0.223 -0.160 -2.325 3.793 0.025 H1 #21 C13 #15 3.816 -0.024 0.023 -0.047 -2.847 3.793 0.025 H1 #21 C18 #20 3.604 -0.022 0.047 -0.069 -2.045 3.793 0.025 H2 #22 C1 #3 3.425 -0.008 0.088 -0.096 -2.376 3.793 0.025 H2 #22 C5 #7 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H2 #22 C6 #8 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H2 #22 H1 #21 2.451 0.071 0.221 -0.150 2.241 2.970 0.022 H3 #23 C1 #3 3.911 -0.024 0.017 -0.040 -2.779 3.793 0.025 H3 #23 C2 #4 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #23 C6 #8 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #23 H2 #22 2.479 0.054 0.194 -0.139 2.215 2.970 0.022 H4 #24 C1 #3 3.425 -0.008 0.088 -0.096 -2.376 3.793 0.025 H4 #24 C2 #4 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H4 #24 C3 #5 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H4 #24 H3 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H5 #25 SI1 #1 2.979 1.283 1.985 -0.702 11.843 4.290 0.033 H5 #25 O1 #2 2.800 0.072 0.288 -0.216 -12.190 3.325 0.035 H5 #25 C2 #4 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025 H5 #25 C3 #5 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H5 #25 C4 #6 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H5 #25 C13 #15 3.895 -0.024 0.017 -0.041 -2.791 3.793 0.025 H5 #25 H4 #24 2.455 0.068 0.217 -0.149 2.237 2.970 0.022 H6 #26 SI1 #1 3.019 1.113 1.759 -0.645 11.691 4.290 0.033 H6 #26 C10 #12 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H6 #26 C11 #13 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H6 #26 C12 #14 3.412 -0.006 0.092 -0.098 -1.618 3.793 0.025 H6 #26 C13 #15 2.852 0.370 0.681 -0.311 -3.793 3.793 0.025 H6 #26 C14 #16 3.465 -0.012 0.076 -0.089 -2.126 3.793 0.025 H6 #26 C17 #19 3.993 -0.022 0.013 -0.035 -1.848 3.793 0.025 H6 #26 C18 #20 3.184 0.054 0.207 -0.153 -2.310 3.793 0.025 H7 #27 C7 #9 3.425 -0.008 0.088 -0.096 -2.376 3.793 0.025 H7 #27 C11 #13 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H7 #27 C12 #14 3.871 -0.024 0.019 -0.043 -1.906 3.793 0.025 H7 #27 H6 #26 2.447 0.073 0.225 -0.152 2.244 2.970 0.022 H8 #28 C7 #9 3.914 -0.024 0.016 -0.040 -2.777 3.793 0.025 H8 #28 C8 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #28 C12 #14 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #28 H7 #27 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H9 #29 C7 #9 3.428 -0.008 0.087 -0.095 -2.374 3.793 0.025 H9 #29 C8 #10 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H9 #29 C9 #11 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H9 #29 H8 #28 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H10 #30 SI1 #1 2.995 1.214 1.893 -0.679 11.783 4.290 0.033 H10 #30 O1 #2 3.471 -0.033 0.020 -0.053 -9.865 3.325 0.035 H10 #30 C1 #3 3.093 0.103 0.288 -0.185 -3.503 3.793 0.025 H10 #30 C2 #4 3.227 0.037 0.178 -0.141 -2.280 3.793 0.025 H10 #30 C6 #8 3.994 -0.022 0.013 -0.035 -1.847 3.793 0.025 H10 #30 C8 #10 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H10 #30 C9 #11 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H10 #30 C10 #12 3.389 -0.003 0.100 -0.102 -1.629 3.793 0.025 H10 #30 H1 #21 3.139 -0.019 0.011 -0.030 2.343 2.970 0.022 H10 #30 H9 #29 2.450 0.071 0.222 -0.151 2.241 2.970 0.022 H11 #31 SI1 #1 2.983 1.267 1.963 -0.696 11.829 4.290 0.033 H11 #31 O1 #2 2.712 0.147 0.412 -0.265 -12.576 3.325 0.035 H11 #31 C16 #18 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H11 #31 C17 #19 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H11 #31 C18 #20 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H12 #32 C13 #15 3.425 -0.008 0.088 -0.096 -2.376 3.793 0.025 H12 #32 C17 #19 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H12 #32 C18 #20 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H12 #32 H11 #31 2.455 0.068 0.217 -0.149 2.237 2.970 0.022 H13 #33 C13 #15 3.912 -0.024 0.017 -0.040 -2.778 3.793 0.025 H13 #33 C14 #16 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #33 C18 #20 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #33 H12 #32 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H14 #34 C13 #15 3.425 -0.008 0.088 -0.096 -2.376 3.793 0.025 H14 #34 C14 #16 3.871 -0.024 0.019 -0.043 -1.905 3.793 0.025 H14 #34 C15 #17 3.393 -0.003 0.098 -0.102 -1.627 3.793 0.025 H14 #34 H13 #33 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H15 #35 SI1 #1 3.011 1.148 1.804 -0.657 11.723 4.290 0.033 H15 #35 C1 #3 3.211 0.043 0.188 -0.145 -3.376 3.793 0.025 H15 #35 C2 #4 3.119 0.087 0.262 -0.175 -2.358 3.793 0.025 H15 #35 C7 #9 3.544 -0.019 0.058 -0.077 -3.063 3.793 0.025 H15 #35 C8 #10 3.690 -0.024 0.035 -0.059 -1.997 3.793 0.025 H15 #35 C14 #16 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H15 #35 C15 #17 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H15 #35 C16 #18 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H15 #35 H1 #21 2.761 -0.015 0.054 -0.070 2.658 2.970 0.022 H15 #35 H14 #34 2.451 0.071 0.221 -0.150 2.241 2.970 0.022 H23 #36 C1 #3 3.265 -0.029 0.053 -0.082 -6.642 3.403 0.031 H23 #36 C6 #8 3.579 -0.029 0.016 -0.045 -5.491 3.403 0.031 H23 #36 C7 #9 2.882 0.054 0.239 -0.184 -7.508 3.403 0.031 H23 #36 C12 #14 3.209 -0.026 0.066 -0.092 -6.113 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TRIETHYLAMMONIOFLUOROMETHANESULFINATE 981051420 New Structure Name/Conformational Index: SEMDIX ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2M F1 #2 F O1 #3 O2S O2 #4 O2S N1 #5 NR+ C1 #6 CR C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 CR C6 #11 CR C7 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H12 #24 HC H13 #25 HC H14 #26 HC H15 #27 HC H16 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 73 F1 #2 11 O1 #3 32 O2 #4 32 N1 #5 34 C1 #6 1 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 1 C6 #11 1 C7 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H12 #24 5 H13 #25 5 H14 #26 5 H15 #27 5 H16 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 F1 #2 0.000 O1 #3 -0.500 O2 #4 -0.500 N1 #5 1.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H14 #26 0.000 H15 #27 0.000 H16 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.112 F1 #2 -0.340 O1 #3 -0.600 O2 #4 -0.600 N1 #5 -1.012 C1 #6 0.931 C2 #7 0.503 C3 #8 0.000 C4 #9 0.503 C5 #10 0.000 C6 #11 0.503 C7 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 H14 #26 0.000 H15 #27 0.000 H16 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -30.86339 Bond Stretching 4.23924 Angle Bending 9.79399 Out-of-Plane Bending 0.00000 Stretch-Bend 2.01850 Bond Torsion Rotatable Bonds -8.09513 Ring Bonds 0.00000 Total Torsion -8.09513 Nonbonded vdW Repulsion 58.65129 vdW Attraction -34.74473 Net vdW 23.90656 Electrostatic -62.72655 RMS gradient = 2.44E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #3 73 32 0 1.510 1.510 0.000 0.000 8.427 S1 #1 O2 #4 73 32 0 1.511 1.510 0.001 0.000 8.427 S1 #1 C1 #6 73 1 0 1.862 1.839 0.023 0.095 2.608 F1 #2 C1 #6 11 1 0 1.361 1.360 0.001 0.000 6.011 N1 #5 C1 #6 34 1 0 1.556 1.480 0.076 1.371 3.844 N1 #5 C2 #7 34 1 0 1.548 1.480 0.068 1.107 3.844 N1 #5 C4 #9 34 1 0 1.538 1.480 0.058 0.821 3.844 N1 #5 C6 #11 34 1 0 1.529 1.480 0.049 0.593 3.844 C1 #6 H1 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #7 C3 #8 1 1 0 1.526 1.508 0.018 0.096 4.258 C2 #7 H2 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #7 H3 #15 1 5 0 1.090 1.093 -0.003 0.003 4.766 C3 #8 H4 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #8 H5 #17 1 5 0 1.096 1.093 0.003 0.002 4.766 C3 #8 H6 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #9 C5 #10 1 1 0 1.523 1.508 0.015 0.064 4.258 C4 #9 H7 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #9 H8 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #10 H9 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #10 H10 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #10 H11 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #11 C7 #12 1 1 0 1.524 1.508 0.016 0.073 4.258 C6 #11 H12 #24 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #11 H13 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #12 H14 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #12 H15 #27 1 5 0 1.092 1.093 -0.001 0.000 4.766 C7 #12 H16 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 4.2392 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 73 32 0 114.367 115.012 -0.645 0.015 1.665 O1 S1 #1 C1 32 73 1 0 101.235 100.180 1.055 0.038 1.590 O2 S1 #1 C1 32 73 1 0 102.446 100.180 2.266 0.176 1.590 C1 N1 #5 C2 1 34 1 0 107.160 112.251 -5.091 0.507 0.862 C1 N1 #5 C4 1 34 1 0 110.117 112.251 -2.134 0.087 0.862 C1 N1 #5 C6 1 34 1 0 107.672 112.251 -4.579 0.409 0.862 C2 N1 #5 C4 1 34 1 0 108.176 112.251 -4.075 0.323 0.862 C2 N1 #5 C6 1 34 1 0 112.988 112.251 0.737 0.010 0.862 C4 N1 #5 C6 1 34 1 0 110.662 112.251 -1.589 0.048 0.862 S1 C1 #6 F1 73 1 11 0 107.935 106.569 1.366 0.053 1.303 S1 C1 #6 N1 73 1 34 0 119.165 110.240 8.925 1.870 1.142 S1 C1 #6 H1 73 1 5 0 106.495 107.153 -0.658 0.006 0.633 F1 C1 #6 N1 11 1 34 0 107.297 108.669 -1.372 0.056 1.338 F1 C1 #6 H1 11 1 5 0 107.960 107.897 0.063 0.000 0.875 N1 C1 #6 H1 34 1 5 0 107.557 106.224 1.333 0.034 0.872 N1 C2 #7 C3 34 1 1 0 113.680 106.493 7.187 1.268 1.179 N1 C2 #7 H2 34 1 5 0 108.300 106.224 2.076 0.081 0.872 N1 C2 #7 H3 34 1 5 0 108.553 106.224 2.329 0.102 0.872 C3 C2 #7 H2 1 1 5 0 110.019 110.549 -0.530 0.004 0.636 C3 C2 #7 H3 1 1 5 0 107.075 110.549 -3.474 0.172 0.636 H2 C2 #7 H3 5 1 5 0 109.128 108.836 0.292 0.001 0.516 C2 C3 #8 H4 1 1 5 0 112.248 110.549 1.699 0.040 0.636 C2 C3 #8 H5 1 1 5 0 109.212 110.549 -1.337 0.025 0.636 C2 C3 #8 H6 1 1 5 0 112.615 110.549 2.066 0.059 0.636 H4 C3 #8 H5 5 1 5 0 107.143 108.836 -1.693 0.033 0.516 H4 C3 #8 H6 5 1 5 0 108.548 108.836 -0.288 0.001 0.516 H5 C3 #8 H6 5 1 5 0 106.790 108.836 -2.046 0.048 0.516 N1 C4 #9 C5 34 1 1 0 115.338 106.493 8.845 1.897 1.179 N1 C4 #9 H7 34 1 5 0 106.674 106.224 0.450 0.004 0.872 N1 C4 #9 H8 34 1 5 0 108.762 106.224 2.538 0.121 0.872 C5 C4 #9 H7 1 1 5 0 108.159 110.549 -2.390 0.081 0.636 C5 C4 #9 H8 1 1 5 0 110.421 110.549 -0.128 0.000 0.636 H7 C4 #9 H8 5 1 5 0 107.120 108.836 -1.716 0.034 0.516 C4 C5 #10 H9 1 1 5 0 112.906 110.549 2.357 0.076 0.636 C4 C5 #10 H10 1 1 5 0 109.060 110.549 -1.489 0.031 0.636 C4 C5 #10 H11 1 1 5 0 112.298 110.549 1.749 0.042 0.636 H9 C5 #10 H10 5 1 5 0 106.791 108.836 -2.045 0.048 0.516 H9 C5 #10 H11 5 1 5 0 108.757 108.836 -0.079 0.000 0.516 H10 C5 #10 H11 5 1 5 0 106.701 108.836 -2.135 0.052 0.516 N1 C6 #11 C7 34 1 1 0 114.415 106.493 7.922 1.532 1.179 N1 C6 #11 H12 34 1 5 0 108.434 106.224 2.210 0.092 0.872 N1 C6 #11 H13 34 1 5 0 107.467 106.224 1.243 0.029 0.872 C7 C6 #11 H12 1 1 5 0 108.716 110.549 -1.833 0.047 0.636 C7 C6 #11 H13 1 1 5 0 110.457 110.549 -0.092 0.000 0.636 H12 C6 #11 H13 5 1 5 0 107.090 108.836 -1.746 0.035 0.516 C6 C7 #12 H14 1 1 5 0 111.908 110.549 1.359 0.025 0.636 C6 C7 #12 H15 1 1 5 0 112.916 110.549 2.367 0.077 0.636 C6 C7 #12 H16 1 1 5 0 109.243 110.549 -1.306 0.024 0.636 H14 C7 #12 H15 5 1 5 0 108.457 108.836 -0.379 0.002 0.516 H14 C7 #12 H16 5 1 5 0 106.830 108.836 -2.006 0.046 0.516 H15 C7 #12 H16 5 1 5 0 107.204 108.836 -1.632 0.030 0.516 TOTAL ANGLE STRAIN ENERGY = 9.7940 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 73 32 0 114.367 -0.645 0.000 0.000 0.300 O2 S1 #1 O1 32 73 32 0 114.367 -0.645 0.001 0.000 0.300 O1 S1 #1 C1 32 73 1 0 101.235 1.055 0.000 0.000 0.300 C1 S1 #1 O1 1 73 32 0 101.235 1.055 0.023 0.018 0.300 O2 S1 #1 C1 32 73 1 0 102.446 2.266 0.001 0.001 0.300 C1 S1 #1 O2 1 73 32 0 102.446 2.266 0.023 0.039 0.300 C1 N1 #5 C2 1 34 1 0 107.160 -5.091 0.076 -0.196 0.202 C2 N1 #5 C1 1 34 1 0 107.160 -5.091 0.068 -0.175 0.202 C1 N1 #5 C4 1 34 1 0 110.117 -2.134 0.076 -0.082 0.202 C4 N1 #5 C1 1 34 1 0 110.117 -2.134 0.058 -0.062 0.202 C1 N1 #5 C6 1 34 1 0 107.672 -4.579 0.076 -0.176 0.202 C6 N1 #5 C1 1 34 1 0 107.672 -4.579 0.049 -0.113 0.202 C2 N1 #5 C4 1 34 1 0 108.176 -4.075 0.068 -0.140 0.202 C4 N1 #5 C2 1 34 1 0 108.176 -4.075 0.058 -0.119 0.202 C2 N1 #5 C6 1 34 1 0 112.988 0.737 0.068 0.025 0.202 C6 N1 #5 C2 1 34 1 0 112.988 0.737 0.049 0.018 0.202 C4 N1 #5 C6 1 34 1 0 110.662 -1.589 0.058 -0.046 0.202 C6 N1 #5 C4 1 34 1 0 110.662 -1.589 0.049 -0.039 0.202 S1 C1 #6 F1 73 1 11 0 107.935 1.366 0.023 0.040 0.500 F1 C1 #6 S1 11 1 73 0 107.935 1.366 0.001 0.001 0.300 S1 C1 #6 N1 73 1 34 0 119.165 8.925 0.023 0.258 0.500 N1 C1 #6 S1 34 1 73 0 119.165 8.925 0.076 0.510 0.300 S1 C1 #6 H1 73 1 5 0 106.495 -0.658 0.023 -0.013 0.350 H1 C1 #6 S1 5 1 73 0 106.495 -0.658 0.002 0.000 0.050 F1 C1 #6 N1 11 1 34 0 107.297 -1.372 0.001 -0.001 0.300 N1 C1 #6 F1 34 1 11 0 107.297 -1.372 0.076 -0.078 0.300 F1 C1 #6 H1 11 1 5 0 107.960 0.063 0.001 0.000 0.452 H1 C1 #6 F1 5 1 11 0 107.960 0.063 0.002 0.000 0.003 N1 C1 #6 H1 34 1 5 0 107.557 1.333 0.076 0.087 0.342 H1 C1 #6 N1 5 1 34 0 107.557 1.333 0.002 0.000 -0.003 N1 C2 #7 C3 34 1 1 0 113.680 7.187 0.068 0.532 0.436 C3 C2 #7 N1 1 1 34 0 113.680 7.187 0.018 0.077 0.236 N1 C2 #7 H2 34 1 5 0 108.300 2.076 0.068 0.121 0.342 H2 C2 #7 N1 5 1 34 0 108.300 2.076 0.002 0.000 -0.003 N1 C2 #7 H3 34 1 5 0 108.553 2.329 0.068 0.135 0.342 H3 C2 #7 N1 5 1 34 0 108.553 2.329 -0.003 0.000 -0.003 C3 C2 #7 H2 1 1 5 0 110.019 -0.530 0.018 -0.005 0.227 H2 C2 #7 C3 5 1 1 0 110.019 -0.530 0.002 0.000 0.070 C3 C2 #7 H3 1 1 5 0 107.075 -3.474 0.018 -0.036 0.227 H3 C2 #7 C3 5 1 1 0 107.075 -3.474 -0.003 0.002 0.070 H2 C2 #7 H3 5 1 5 0 109.128 0.292 0.002 0.000 0.115 H3 C2 #7 H2 5 1 5 0 109.128 0.292 -0.003 0.000 0.115 C2 C3 #8 H4 1 1 5 0 112.248 1.699 0.018 0.017 0.227 H4 C3 #8 C2 5 1 1 0 112.248 1.699 0.000 0.000 0.070 C2 C3 #8 H5 1 1 5 0 109.212 -1.337 0.018 -0.014 0.227 H5 C3 #8 C2 5 1 1 0 109.212 -1.337 0.003 -0.001 0.070 C2 C3 #8 H6 1 1 5 0 112.615 2.066 0.018 0.021 0.227 H6 C3 #8 C2 5 1 1 0 112.615 2.066 0.000 0.000 0.070 H4 C3 #8 H5 5 1 5 0 107.143 -1.693 0.000 0.000 0.115 H5 C3 #8 H4 5 1 5 0 107.143 -1.693 0.003 -0.001 0.115 H4 C3 #8 H6 5 1 5 0 108.548 -0.288 0.000 0.000 0.115 H6 C3 #8 H4 5 1 5 0 108.548 -0.288 0.000 0.000 0.115 H5 C3 #8 H6 5 1 5 0 106.790 -2.046 0.003 -0.002 0.115 H6 C3 #8 H5 5 1 5 0 106.790 -2.046 0.000 0.000 0.115 N1 C4 #9 C5 34 1 1 0 115.338 8.845 0.058 0.558 0.436 C5 C4 #9 N1 1 1 34 0 115.338 8.845 0.015 0.077 0.236 N1 C4 #9 H7 34 1 5 0 106.674 0.450 0.058 0.022 0.342 H7 C4 #9 N1 5 1 34 0 106.674 0.450 0.002 0.000 -0.003 N1 C4 #9 H8 34 1 5 0 108.762 2.538 0.058 0.126 0.342 H8 C4 #9 N1 5 1 34 0 108.762 2.538 0.001 0.000 -0.003 C5 C4 #9 H7 1 1 5 0 108.159 -2.390 0.015 -0.020 0.227 H7 C4 #9 C5 5 1 1 0 108.159 -2.390 0.002 -0.001 0.070 C5 C4 #9 H8 1 1 5 0 110.421 -0.128 0.015 -0.001 0.227 H8 C4 #9 C5 5 1 1 0 110.421 -0.128 0.001 0.000 0.070 H7 C4 #9 H8 5 1 5 0 107.120 -1.716 0.002 -0.001 0.115 H8 C4 #9 H7 5 1 5 0 107.120 -1.716 0.001 -0.001 0.115 C4 C5 #10 H9 1 1 5 0 112.906 2.357 0.015 0.020 0.227 H9 C5 #10 C4 5 1 1 0 112.906 2.357 -0.001 0.000 0.070 C4 C5 #10 H10 1 1 5 0 109.060 -1.489 0.015 -0.012 0.227 H10 C5 #10 C4 5 1 1 0 109.060 -1.489 0.003 -0.001 0.070 C4 C5 #10 H11 1 1 5 0 112.298 1.749 0.015 0.015 0.227 H11 C5 #10 C4 5 1 1 0 112.298 1.749 0.000 0.000 0.070 H9 C5 #10 H10 5 1 5 0 106.791 -2.045 -0.001 0.001 0.115 H10 C5 #10 H9 5 1 5 0 106.791 -2.045 0.003 -0.002 0.115 H9 C5 #10 H11 5 1 5 0 108.757 -0.079 -0.001 0.000 0.115 H11 C5 #10 H9 5 1 5 0 108.757 -0.079 0.000 0.000 0.115 H10 C5 #10 H11 5 1 5 0 106.701 -2.135 0.003 -0.002 0.115 H11 C5 #10 H10 5 1 5 0 106.701 -2.135 0.000 0.000 0.115 N1 C6 #11 C7 34 1 1 0 114.415 7.922 0.049 0.421 0.436 C7 C6 #11 N1 1 1 34 0 114.415 7.922 0.016 0.074 0.236 N1 C6 #11 H12 34 1 5 0 108.434 2.210 0.049 0.092 0.342 H12 C6 #11 N1 5 1 34 0 108.434 2.210 0.001 0.000 -0.003 N1 C6 #11 H13 34 1 5 0 107.467 1.243 0.049 0.052 0.342 H13 C6 #11 N1 5 1 34 0 107.467 1.243 0.002 0.000 -0.003 C7 C6 #11 H12 1 1 5 0 108.716 -1.833 0.016 -0.016 0.227 H12 C6 #11 C7 5 1 1 0 108.716 -1.833 0.001 0.000 0.070 C7 C6 #11 H13 1 1 5 0 110.457 -0.092 0.016 -0.001 0.227 H13 C6 #11 C7 5 1 1 0 110.457 -0.092 0.002 0.000 0.070 H12 C6 #11 H13 5 1 5 0 107.090 -1.746 0.001 -0.001 0.115 H13 C6 #11 H12 5 1 5 0 107.090 -1.746 0.002 -0.001 0.115 C6 C7 #12 H14 1 1 5 0 111.908 1.359 0.016 0.012 0.227 H14 C7 #12 C6 5 1 1 0 111.908 1.359 0.001 0.000 0.070 C6 C7 #12 H15 1 1 5 0 112.916 2.367 0.016 0.021 0.227 H15 C7 #12 C6 5 1 1 0 112.916 2.367 -0.001 0.000 0.070 C6 C7 #12 H16 1 1 5 0 109.243 -1.306 0.016 -0.012 0.227 H16 C7 #12 C6 5 1 1 0 109.243 -1.306 0.003 -0.001 0.070 H14 C7 #12 H15 5 1 5 0 108.457 -0.379 0.001 0.000 0.115 H15 C7 #12 H14 5 1 5 0 108.457 -0.379 -0.001 0.000 0.115 H14 C7 #12 H16 5 1 5 0 106.830 -2.006 0.001 0.000 0.115 H16 C7 #12 H14 5 1 5 0 106.830 -2.006 0.003 -0.001 0.115 H15 C7 #12 H16 5 1 5 0 107.204 -1.632 -0.001 0.000 0.115 H16 C7 #12 H15 5 1 5 0 107.204 -1.632 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 2.0185 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 S1 O2 C1 #6 32 73 32 1 -67.742 0.000 0.000 O1 S1 C1 O2 #4 32 73 1 32 59.262 0.000 0.000 O2 S1 C1 O1 #3 32 73 1 32 -59.693 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #6 N1 #5 C2 73 1 34 1 0 71.485 0.022 0.000 0.000 0.250 S1 C1 #6 N1 #5 C4 73 1 34 1 0 -45.952 0.032 0.000 0.000 0.250 S1 C1 #6 N1 #5 C6 73 1 34 1 0 -166.687 0.029 0.000 0.000 0.250 F1 C1 #6 S1 #1 O1 11 1 73 32 0 71.113 0.041 0.000 0.000 0.500 F1 C1 #6 S1 #1 O2 11 1 73 32 0 -170.553 0.030 0.000 0.000 0.500 F1 C1 #6 N1 #5 C2 11 1 34 1 0 -165.617 0.034 0.000 0.000 0.250 F1 C1 #6 N1 #5 C4 11 1 34 1 0 76.946 0.046 0.000 0.000 0.250 F1 C1 #6 N1 #5 C6 11 1 34 1 0 -43.790 0.042 0.000 0.000 0.250 O1 S1 #1 C1 #6 N1 32 73 1 34 0 -166.304 0.062 0.000 0.000 0.500 O1 S1 #1 C1 #6 H1 32 73 1 5 0 -44.599 0.078 0.000 0.000 0.509 O2 S1 #1 C1 #6 N1 32 73 1 34 0 -47.971 0.048 0.000 0.000 0.500 O2 S1 #1 C1 #6 H1 32 73 1 5 0 73.734 0.063 0.000 0.000 0.509 N1 C2 #7 C3 #8 H4 34 1 1 5 0 57.859 0.151 0.692 -0.530 0.278 N1 C2 #7 C3 #8 H5 34 1 1 5 0 176.530 0.001 0.692 -0.530 0.278 N1 C2 #7 C3 #8 H6 34 1 1 5 0 -65.009 0.062 0.692 -0.530 0.278 N1 C4 #9 C5 #10 H9 34 1 1 5 0 62.031 0.096 0.692 -0.530 0.278 N1 C4 #9 C5 #10 H10 34 1 1 5 0 -179.428 0.000 0.692 -0.530 0.278 N1 C4 #9 C5 #10 H11 34 1 1 5 0 -61.375 0.104 0.692 -0.530 0.278 N1 C6 #11 C7 #12 H14 34 1 1 5 0 66.103 0.050 0.692 -0.530 0.278 N1 C6 #11 C7 #12 H15 34 1 1 5 0 -56.614 0.169 0.692 -0.530 0.278 N1 C6 #11 C7 #12 H16 34 1 1 5 0 -175.803 0.001 0.692 -0.530 0.278 C1 N1 #5 C2 #7 C3 1 34 1 1 0 166.883 0.028 0.000 0.000 0.250 C1 N1 #5 C2 #7 H2 1 34 1 5 0 44.284 0.040 0.000 0.000 0.247 C1 N1 #5 C2 #7 H3 1 34 1 5 0 -74.079 0.032 0.000 0.000 0.247 C1 N1 #5 C4 #9 C5 1 34 1 1 0 -58.078 0.001 0.000 0.000 0.250 C1 N1 #5 C4 #9 H7 1 34 1 5 0 -178.196 0.001 0.000 0.000 0.247 C1 N1 #5 C4 #9 H8 1 34 1 5 0 66.573 0.007 0.000 0.000 0.247 C1 N1 #5 C6 #11 C7 1 34 1 1 0 -61.320 0.000 0.000 0.000 0.250 C1 N1 #5 C6 #11 H12 1 34 1 5 0 60.197 0.000 0.000 0.000 0.247 C1 N1 #5 C6 #11 H13 1 34 1 5 0 175.641 0.003 0.000 0.000 0.247 C2 N1 #5 C1 #6 H1 1 34 1 5 0 -49.687 0.018 0.000 0.000 0.247 C2 N1 #5 C4 #9 C5 1 34 1 1 0 -174.883 0.004 0.000 0.000 0.250 C2 N1 #5 C4 #9 H7 1 34 1 5 0 64.999 0.004 0.000 0.000 0.247 C2 N1 #5 C4 #9 H8 1 34 1 5 0 -50.233 0.016 0.000 0.000 0.247 C2 N1 #5 C6 #11 C7 1 34 1 1 0 56.814 0.002 0.000 0.000 0.250 C2 N1 #5 C6 #11 H12 1 34 1 5 0 178.331 0.000 0.000 0.000 0.247 C2 N1 #5 C6 #11 H13 1 34 1 5 0 -66.225 0.007 0.000 0.000 0.247 C3 C2 #7 N1 #5 C4 1 1 34 1 0 -74.417 0.034 0.000 0.000 0.250 C3 C2 #7 N1 #5 C6 1 1 34 1 0 48.451 0.022 0.000 0.000 0.250 C4 N1 #5 C1 #6 H1 1 34 1 5 0 -167.124 0.027 0.000 0.000 0.247 C4 N1 #5 C2 #7 H2 1 34 1 5 0 162.985 0.046 0.000 0.000 0.247 C4 N1 #5 C2 #7 H3 1 34 1 5 0 44.622 0.038 0.000 0.000 0.247 C4 N1 #5 C6 #11 C7 1 34 1 1 0 178.288 0.001 0.000 0.000 0.250 C4 N1 #5 C6 #11 H12 1 34 1 5 0 -60.195 0.000 0.000 0.000 0.247 C4 N1 #5 C6 #11 H13 1 34 1 5 0 55.249 0.004 0.000 0.000 0.247 C5 C4 #9 N1 #5 C6 1 1 34 1 0 60.846 0.000 0.000 0.000 0.250 C6 N1 #5 C1 #6 H1 1 34 1 5 0 72.140 0.024 0.000 0.000 0.247 C6 N1 #5 C2 #7 H2 1 34 1 5 0 -74.148 0.032 0.000 0.000 0.247 C6 N1 #5 C2 #7 H3 1 34 1 5 0 167.489 0.026 0.000 0.000 0.247 C6 N1 #5 C4 #9 H7 1 34 1 5 0 -59.273 0.000 0.000 0.000 0.247 C6 N1 #5 C4 #9 H8 1 34 1 5 0 -174.504 0.005 0.000 0.000 0.247 H2 C2 #7 C3 #8 H4 5 1 1 5 0 179.506 0.000 0.284 -1.386 0.314 H2 C2 #7 C3 #8 H5 5 1 1 5 0 -61.822 -0.867 0.284 -1.386 0.314 H2 C2 #7 C3 #8 H6 5 1 1 5 0 56.638 -0.744 0.284 -1.386 0.314 H3 C2 #7 C3 #8 H4 5 1 1 5 0 -62.021 -0.871 0.284 -1.386 0.314 H3 C2 #7 C3 #8 H5 5 1 1 5 0 56.651 -0.745 0.284 -1.386 0.314 H3 C2 #7 C3 #8 H6 5 1 1 5 0 175.111 -0.004 0.284 -1.386 0.314 H7 C4 #9 C5 #10 H9 5 1 1 5 0 -178.667 0.000 0.284 -1.386 0.314 H7 C4 #9 C5 #10 H10 5 1 1 5 0 -60.126 -0.829 0.284 -1.386 0.314 H7 C4 #9 C5 #10 H11 5 1 1 5 0 57.927 -0.777 0.284 -1.386 0.314 H8 C4 #9 C5 #10 H9 5 1 1 5 0 -61.751 -0.866 0.284 -1.386 0.314 H8 C4 #9 C5 #10 H10 5 1 1 5 0 56.790 -0.748 0.284 -1.386 0.314 H8 C4 #9 C5 #10 H11 5 1 1 5 0 174.843 -0.005 0.284 -1.386 0.314 H12 C6 #11 C7 #12 H14 5 1 1 5 0 -55.259 -0.708 0.284 -1.386 0.314 H12 C6 #11 C7 #12 H15 5 1 1 5 0 -177.976 -0.001 0.284 -1.386 0.314 H12 C6 #11 C7 #12 H16 5 1 1 5 0 62.835 -0.889 0.284 -1.386 0.314 H13 C6 #11 C7 #12 H14 5 1 1 5 0 -172.488 -0.010 0.284 -1.386 0.314 H13 C6 #11 C7 #12 H15 5 1 1 5 0 64.795 -0.927 0.284 -1.386 0.314 H13 C6 #11 C7 #12 H16 5 1 1 5 0 -54.394 -0.685 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -8.0951 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -46.915 23.907 58.651 -34.745 -62.727 -8.095 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 F1 #2 3.043 -0.019 0.239 -0.258 16.426 3.374 0.066 O2 #4 F1 #2 3.797 -0.046 0.014 -0.061 13.207 3.374 0.066 N1 #5 O1 #3 4.055 -0.061 0.028 -0.089 36.842 3.767 0.072 N1 #5 O2 #4 3.165 0.155 0.603 -0.448 47.040 3.767 0.072 C2 #7 S1 #1 3.439 0.448 1.358 -0.910 4.032 4.180 0.128 C2 #7 F1 #2 3.666 -0.051 0.041 -0.092 -11.462 3.604 0.052 C2 #7 O2 #4 2.949 0.653 1.360 -0.708 -33.413 3.795 0.069 C3 #8 S1 #1 4.913 -0.073 0.015 -0.089 0.000 4.180 0.128 C3 #8 O2 #4 4.324 -0.046 0.013 -0.059 0.000 3.795 0.069 C3 #8 C1 #6 3.882 -0.068 0.081 -0.149 0.000 3.938 0.068 C4 #9 S1 #1 3.227 1.335 2.705 -1.370 4.292 4.180 0.128 C4 #9 F1 #2 3.020 0.119 0.445 -0.326 -13.872 3.604 0.052 C4 #9 O2 #4 3.423 -0.020 0.250 -0.271 -28.860 3.795 0.069 C4 #9 C3 #8 3.156 0.390 0.961 -0.570 0.000 3.938 0.068 C5 #10 S1 #1 3.641 0.075 0.704 -0.629 0.000 4.180 0.128 C5 #10 F1 #2 2.860 0.351 0.814 -0.463 0.000 3.604 0.052 C5 #10 O2 #4 4.325 -0.046 0.012 -0.058 0.000 3.795 0.069 C5 #10 C1 #6 3.054 0.663 1.368 -0.705 0.000 3.938 0.068 C5 #10 C2 #7 3.902 -0.068 0.076 -0.144 0.000 3.938 0.068 C6 #11 S1 #1 4.236 -0.127 0.108 -0.235 3.282 4.180 0.128 C6 #11 F1 #2 2.637 1.097 1.876 -0.779 -15.849 3.604 0.052 C6 #11 C3 #8 2.988 0.903 1.714 -0.810 0.000 3.938 0.068 C6 #11 C5 #10 3.077 0.591 1.262 -0.671 0.000 3.938 0.068 C7 #12 S1 #1 4.843 -0.079 0.019 -0.097 0.000 4.180 0.128 C7 #12 F1 #2 3.186 0.008 0.238 -0.231 0.000 3.604 0.052 C7 #12 C1 #6 3.011 0.810 1.581 -0.771 0.000 3.938 0.068 C7 #12 C2 #7 3.070 0.612 1.294 -0.681 0.000 3.938 0.068 C7 #12 C3 #8 3.467 0.017 0.328 -0.311 0.000 3.938 0.068 C7 #12 C4 #9 3.909 -0.068 0.074 -0.142 0.000 3.938 0.068 C7 #12 C5 #10 4.509 -0.044 0.012 -0.056 0.000 3.938 0.068 H1 #13 O1 #3 2.677 0.228 0.534 -0.306 0.000 3.368 0.034 H1 #13 O2 #4 2.942 0.017 0.183 -0.166 0.000 3.368 0.034 H1 #13 C2 #7 2.601 0.691 1.149 -0.458 0.000 3.599 0.028 H1 #13 C4 #9 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H1 #13 C6 #11 2.793 0.271 0.562 -0.290 0.000 3.599 0.028 H1 #13 C7 #12 2.728 0.379 0.716 -0.338 0.000 3.599 0.028 H2 #14 S1 #1 3.572 -0.019 0.146 -0.166 0.000 3.929 0.044 H2 #14 O2 #4 3.104 -0.021 0.096 -0.117 0.000 3.368 0.034 H2 #14 C1 #6 2.570 0.797 1.293 -0.495 0.000 3.599 0.028 H2 #14 C4 #9 3.427 -0.025 0.052 -0.077 0.000 3.599 0.028 H2 #14 C6 #11 2.908 0.140 0.364 -0.224 0.000 3.599 0.028 H2 #14 C7 #12 2.858 0.189 0.440 -0.251 0.000 3.599 0.028 H2 #14 H1 #13 2.199 0.397 0.699 -0.302 0.000 2.970 0.022 H3 #15 S1 #1 3.125 0.292 0.685 -0.393 0.000 3.929 0.044 H3 #15 O2 #4 2.249 1.973 2.903 -0.929 0.000 3.368 0.034 H3 #15 C1 #6 2.824 0.229 0.500 -0.271 0.000 3.599 0.028 H3 #15 C4 #9 2.586 0.740 1.215 -0.475 0.000 3.599 0.028 H3 #15 C6 #11 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H3 #15 H1 #13 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H4 #16 N1 #5 2.840 0.188 0.447 -0.259 0.000 3.563 0.030 H4 #16 C4 #9 2.866 0.180 0.426 -0.246 0.000 3.599 0.028 H4 #16 C6 #11 3.268 -0.012 0.094 -0.105 0.000 3.599 0.028 H4 #16 H2 #14 3.086 -0.020 0.013 -0.034 0.000 2.970 0.022 H4 #16 H3 #15 2.495 0.046 0.180 -0.134 0.000 2.970 0.022 H5 #17 N1 #5 3.507 -0.030 0.036 -0.066 0.000 3.563 0.030 H5 #17 H2 #14 2.497 0.045 0.179 -0.133 0.000 2.970 0.022 H5 #17 H3 #15 2.417 0.094 0.259 -0.165 0.000 2.970 0.022 H6 #18 N1 #5 2.900 0.129 0.355 -0.226 0.000 3.563 0.030 H6 #18 C4 #9 3.698 -0.027 0.020 -0.047 0.000 3.599 0.028 H6 #18 C6 #11 2.737 0.363 0.693 -0.331 0.000 3.599 0.028 H6 #18 C7 #12 2.915 0.134 0.354 -0.221 0.000 3.599 0.028 H6 #18 H2 #14 2.514 0.038 0.165 -0.127 0.000 2.970 0.022 H6 #18 H3 #15 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022 H7 #19 S1 #1 4.265 -0.037 0.015 -0.052 0.000 3.929 0.044 H7 #19 C1 #6 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H7 #19 C2 #7 2.722 0.391 0.733 -0.343 0.000 3.599 0.028 H7 #19 C3 #8 2.800 0.261 0.547 -0.286 0.000 3.599 0.028 H7 #19 C6 #11 2.708 0.420 0.774 -0.354 0.000 3.599 0.028 H7 #19 H3 #15 2.893 -0.021 0.030 -0.051 0.000 2.970 0.022 H7 #19 H4 #16 2.190 0.418 0.728 -0.310 0.000 2.970 0.022 H8 #20 S1 #1 2.846 1.071 1.788 -0.717 0.000 3.929 0.044 H8 #20 O2 #4 2.741 0.149 0.412 -0.262 0.000 3.368 0.034 H8 #20 C1 #6 2.808 0.250 0.531 -0.281 0.000 3.599 0.028 H8 #20 C2 #7 2.630 0.608 1.035 -0.427 0.000 3.599 0.028 H8 #20 C3 #8 3.425 -0.025 0.052 -0.078 0.000 3.599 0.028 H8 #20 C6 #11 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H8 #20 H3 #15 2.247 0.300 0.563 -0.263 0.000 2.970 0.022 H8 #20 H4 #16 3.132 -0.020 0.011 -0.030 0.000 2.970 0.022 H9 #21 S1 #1 3.068 0.392 0.834 -0.443 0.000 3.929 0.044 H9 #21 F1 #2 2.349 0.305 0.679 -0.375 0.000 2.981 0.040 H9 #21 N1 #5 2.902 0.127 0.353 -0.225 0.000 3.563 0.030 H9 #21 C1 #6 2.773 0.302 0.606 -0.304 0.000 3.599 0.028 H9 #21 C6 #11 3.513 -0.028 0.038 -0.066 0.000 3.599 0.028 H9 #21 H7 #19 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #21 H8 #20 2.552 0.023 0.139 -0.116 0.000 2.970 0.022 H10 #22 S1 #1 4.312 -0.035 0.013 -0.048 0.000 3.929 0.044 H10 #22 N1 #5 3.511 -0.030 0.036 -0.065 0.000 3.563 0.030 H10 #22 H7 #19 2.453 0.069 0.219 -0.149 0.000 2.970 0.022 H10 #22 H8 #20 2.466 0.062 0.207 -0.145 0.000 2.970 0.022 H11 #23 F1 #2 2.987 -0.040 0.039 -0.079 0.000 2.981 0.040 H11 #23 N1 #5 2.889 0.139 0.371 -0.232 0.000 3.563 0.030 H11 #23 C1 #6 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H11 #23 C6 #11 2.795 0.268 0.557 -0.289 0.000 3.599 0.028 H11 #23 H7 #19 2.486 0.051 0.188 -0.137 0.000 2.970 0.022 H11 #23 H8 #20 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022 H12 #24 S1 #1 4.377 -0.033 0.011 -0.044 0.000 3.929 0.044 H12 #24 F1 #2 2.272 0.501 0.965 -0.464 0.000 2.981 0.040 H12 #24 C1 #6 2.693 0.450 0.817 -0.367 0.000 3.599 0.028 H12 #24 C2 #7 3.494 -0.027 0.041 -0.068 0.000 3.599 0.028 H12 #24 C4 #9 2.740 0.358 0.687 -0.329 0.000 3.599 0.028 H12 #24 C5 #10 2.702 0.432 0.791 -0.359 0.000 3.599 0.028 H12 #24 H7 #19 3.055 -0.021 0.015 -0.036 0.000 2.970 0.022 H12 #24 H9 #21 3.024 -0.021 0.017 -0.038 0.000 2.970 0.022 H12 #24 H11 #23 2.151 0.519 0.867 -0.347 0.000 2.970 0.022 H13 #25 C1 #6 3.436 -0.026 0.050 -0.076 0.000 3.599 0.028 H13 #25 C2 #7 2.825 0.228 0.498 -0.270 0.000 3.599 0.028 H13 #25 C3 #8 2.673 0.495 0.880 -0.385 0.000 3.599 0.028 H13 #25 C4 #9 2.685 0.469 0.843 -0.374 0.000 3.599 0.028 H13 #25 C5 #10 3.333 -0.019 0.074 -0.093 0.000 3.599 0.028 H13 #25 H4 #16 2.712 -0.011 0.067 -0.078 0.000 2.970 0.022 H13 #25 H6 #18 2.281 0.242 0.481 -0.238 0.000 2.970 0.022 H13 #25 H7 #19 2.408 0.101 0.269 -0.168 0.000 2.970 0.022 H13 #25 H11 #23 2.953 -0.022 0.023 -0.045 0.000 2.970 0.022 H14 #26 F1 #2 2.741 -0.024 0.115 -0.138 0.000 2.981 0.040 H14 #26 N1 #5 2.897 0.131 0.359 -0.228 0.000 3.563 0.030 H14 #26 C1 #6 2.739 0.359 0.688 -0.329 0.000 3.599 0.028 H14 #26 C2 #7 3.515 -0.028 0.038 -0.066 0.000 3.599 0.028 H14 #26 H1 #13 2.240 0.312 0.580 -0.268 0.000 2.970 0.022 H14 #26 H2 #14 3.104 -0.020 0.012 -0.032 0.000 2.970 0.022 H14 #26 H12 #24 2.473 0.058 0.200 -0.142 0.000 2.970 0.022 H14 #26 H13 #25 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H15 #27 N1 #5 2.841 0.187 0.446 -0.259 0.000 3.563 0.030 H15 #27 C1 #6 3.399 -0.024 0.058 -0.082 0.000 3.599 0.028 H15 #27 C2 #7 2.747 0.344 0.667 -0.323 0.000 3.599 0.028 H15 #27 C3 #8 2.956 0.102 0.303 -0.202 0.000 3.599 0.028 H15 #27 H1 #13 2.924 -0.021 0.026 -0.048 0.000 2.970 0.022 H15 #27 H2 #14 2.318 0.191 0.406 -0.215 0.000 2.970 0.022 H15 #27 H6 #18 2.336 0.170 0.375 -0.205 0.000 2.970 0.022 H15 #27 H12 #24 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H15 #27 H13 #25 2.574 0.016 0.126 -0.110 0.000 2.970 0.022 H16 #28 N1 #5 3.495 -0.029 0.038 -0.067 0.000 3.563 0.030 H16 #28 H12 #24 2.483 0.053 0.191 -0.138 0.000 2.970 0.022 H16 #28 H13 #25 2.455 0.068 0.217 -0.149 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL (E)-2-CYANO-2-(1-PHENYL-4,5-DIHYDRO-1H-TETRAZOL-5-YL 981051420 New Structure Name/Conformational Index: SEMXOX RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 3 PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=O O2 #2 O=CO N1 #3 NC=C N2 #4 N=N N3 #5 N=N N4 #6 NC=C N5 #7 NSP C1 #8 CB C2 #9 CB C3 #10 CB C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 C=C C8 #15 C=C C9 #16 COO C10 #17 CR C11 #18 CSP H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HNCC H7 #25 HC H8 #26 HC H9 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 7 N1 #3 40 N2 #4 9 N3 #5 9 N4 #6 40 N5 #7 42 C1 #8 37 C2 #9 37 C3 #10 37 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 2 C8 #15 2 C9 #16 3 C10 #17 1 C11 #18 4 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 28 H7 #25 5 H8 #26 5 H9 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 N4 #6 0.000 N5 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 C11 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.430 O2 #2 -0.570 N1 #3 -0.158 N2 #4 -0.042 N3 #5 -0.042 N4 #6 -0.458 N5 #7 -0.557 C1 #8 -0.150 C2 #9 -0.150 C3 #10 -0.150 C4 #11 -0.150 C5 #12 -0.150 C6 #13 0.100 C7 #14 0.200 C8 #15 0.079 C9 #16 0.706 C10 #17 0.280 C11 #18 0.492 H1 #19 0.150 H2 #20 0.150 H3 #21 0.150 H4 #22 0.150 H5 #23 0.150 H6 #24 0.400 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 30.67186 Bond Stretching 2.99397 Angle Bending 29.68581 Out-of-Plane Bending -0.40431 Stretch-Bend 0.13967 Bond Torsion Rotatable Bonds 8.46182 Ring Bonds 5.08026 Total Torsion 13.54208 Nonbonded vdW Repulsion 60.32571 vdW Attraction -31.39099 Net vdW 28.93472 Electrostatic -44.22008 RMS gradient = 2.72E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C9 #16 6 3 0 1.357 1.355 0.002 0.002 5.801 O1 #1 C10 #17 6 1 0 1.430 1.418 0.012 0.049 5.047 O2 #2 C9 #16 7 3 0 1.225 1.222 0.003 0.008 12.950 N1 #3 N2 #4 40 9 0 1.393 1.352 0.041 0.495 4.382 N1 #3 C6 #13 40 37 0 1.419 1.398 0.021 0.179 6.168 N1 #3 C7 #14 40 2 0 1.377 1.370 0.007 0.021 6.110 N2 #4 N3 #5 9 9 0 1.276 1.243 0.033 0.530 7.256 N3 #5 N4 #6 9 40 0 1.361 1.352 0.009 0.027 4.382 N4 #6 C7 #14 40 2 0 1.367 1.370 -0.003 0.003 6.110 N4 #6 H6 #24 40 28 0 1.020 1.018 0.002 0.002 6.576 N5 #7 C11 #18 42 4 0 1.161 1.160 0.001 0.001 16.582 C1 #8 C2 #9 37 37 0 1.397 1.374 0.023 0.205 5.573 C1 #8 C6 #13 37 37 0 1.406 1.374 0.032 0.395 5.573 C1 #8 H1 #19 37 5 0 1.088 1.084 0.004 0.006 5.306 C2 #9 C3 #10 37 37 0 1.392 1.374 0.018 0.119 5.573 C2 #9 H2 #20 37 5 0 1.087 1.084 0.003 0.003 5.306 C3 #10 C4 #11 37 37 0 1.392 1.374 0.018 0.130 5.573 C3 #10 H3 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 C4 #11 C5 #12 37 37 0 1.399 1.374 0.025 0.233 5.573 C4 #11 H4 #22 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #12 C6 #13 37 37 0 1.404 1.374 0.030 0.332 5.573 C5 #12 H5 #23 37 5 0 1.086 1.084 0.002 0.001 5.306 C7 #14 C8 #15 2 2 0 1.349 1.333 0.016 0.167 9.505 C8 #15 C9 #16 2 3 1 1.483 1.468 0.015 0.070 4.565 C8 #15 C11 #18 2 4 1 1.419 1.415 0.004 0.007 5.657 C10 #17 H7 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #17 H8 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #17 H9 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.9940 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C9 O1 #1 C10 3 6 1 0 114.535 108.055 6.480 0.811 0.923 N2 N1 #3 C6 9 40 37 0 114.746 112.751 1.995 0.106 1.236 N2 N1 #3 C7 9 40 2 0 109.204 119.196 -9.992 2.618 1.118 C6 N1 #3 C7 37 40 2 0 129.500 117.022 12.478 3.268 1.049 N1 N2 #4 N3 40 9 9 0 108.561 106.413 2.148 0.159 1.594 N2 N3 #5 N4 9 9 40 0 107.701 106.413 1.288 0.057 1.594 N3 N4 #6 C7 9 40 2 0 111.391 119.196 -7.805 1.574 1.118 N3 N4 #6 H6 9 40 28 0 121.021 112.549 8.472 1.146 0.774 C7 N4 #6 H6 2 40 28 0 119.887 111.053 8.834 1.231 0.767 C2 C1 #8 C6 37 37 37 0 121.265 119.977 1.288 0.024 0.669 C2 C1 #8 H1 37 37 5 0 118.934 120.571 -1.637 0.033 0.563 C6 C1 #8 H1 37 37 5 0 119.797 120.571 -0.774 0.007 0.563 C1 C2 #9 C3 37 37 37 0 119.931 119.977 -0.046 0.000 0.669 C1 C2 #9 H2 37 37 5 0 119.952 120.571 -0.619 0.005 0.563 C3 C2 #9 H2 37 37 5 0 120.117 120.571 -0.454 0.003 0.563 C2 C3 #10 C4 37 37 37 0 119.800 119.977 -0.177 0.000 0.669 C2 C3 #10 H3 37 37 5 0 120.100 120.571 -0.471 0.003 0.563 C4 C3 #10 H3 37 37 5 0 120.099 120.571 -0.472 0.003 0.563 C3 C4 #11 C5 37 37 37 0 120.178 119.977 0.201 0.001 0.669 C3 C4 #11 H4 37 37 5 0 119.897 120.571 -0.674 0.006 0.563 C5 C4 #11 H4 37 37 5 0 119.924 120.571 -0.647 0.005 0.563 C4 C5 #12 C6 37 37 37 0 120.993 119.977 1.016 0.015 0.669 C4 C5 #12 H5 37 37 5 0 118.013 120.571 -2.558 0.082 0.563 C6 C5 #12 H5 37 37 5 0 120.971 120.571 0.400 0.002 0.563 N1 C6 #13 C1 40 37 37 0 119.355 121.633 -2.278 0.121 1.045 N1 C6 #13 C5 40 37 37 0 122.807 121.633 1.174 0.031 1.045 C1 C6 #13 C5 37 37 37 0 117.814 119.977 -2.163 0.070 0.669 N1 C7 #14 N4 40 2 40 0 102.302 128.436 -26.134 16.802 0.949 N1 C7 #14 C8 40 2 2 0 130.729 126.830 3.899 0.251 0.773 N4 C7 #14 C8 40 2 2 0 126.749 126.830 -0.081 0.000 0.773 C7 C8 #15 C9 2 2 3 1 118.276 111.297 6.979 0.554 0.545 C7 C8 #15 C11 2 2 4 1 122.937 121.053 1.884 0.069 0.902 C9 C8 #15 C11 3 2 4 2 118.666 119.739 -1.073 0.022 0.878 O1 C9 #16 O2 6 3 7 0 124.934 124.425 0.509 0.007 1.155 O1 C9 #16 C8 6 3 2 1 110.827 106.510 4.317 0.369 0.932 O2 C9 #16 C8 7 3 2 1 124.238 122.623 1.615 0.053 0.936 O1 C10 #17 H7 6 1 5 0 110.420 108.577 1.843 0.057 0.781 O1 C10 #17 H8 6 1 5 0 110.448 108.577 1.871 0.059 0.781 O1 C10 #17 H9 6 1 5 0 108.036 108.577 -0.541 0.005 0.781 H7 C10 #17 H8 5 1 5 0 110.807 108.836 1.971 0.043 0.516 H7 C10 #17 H9 5 1 5 0 108.523 108.836 -0.313 0.001 0.516 H8 C10 #17 H9 5 1 5 0 108.521 108.836 -0.315 0.001 0.516 N5 C11 #18 C8 42 4 2 1 178.982 180.000 -1.018 0.011 0.474 TOTAL ANGLE STRAIN ENERGY = 29.6858 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C9 O1 #1 C10 3 6 1 0 114.535 6.480 0.002 0.009 0.252 C10 O1 #1 C9 1 6 3 0 114.535 6.480 0.012 -0.029 -0.153 N2 N1 #3 C6 9 40 37 0 114.746 1.995 0.041 0.062 0.300 C6 N1 #3 N2 37 40 9 0 114.746 1.995 0.021 0.031 0.300 N2 N1 #3 C7 9 40 2 0 109.204 -9.992 0.041 -0.311 0.300 C7 N1 #3 N2 2 40 9 0 109.204 -9.992 0.007 -0.052 0.300 C6 N1 #3 C7 37 40 2 0 129.500 12.478 0.021 0.193 0.300 C7 N1 #3 C6 2 40 37 0 129.500 12.478 0.007 0.065 0.300 N1 N2 #4 N3 40 9 9 0 108.561 2.148 0.041 0.067 0.300 N3 N2 #4 N1 9 9 40 0 108.561 2.148 0.033 0.053 0.300 N2 N3 #5 N4 9 9 40 0 107.701 1.288 0.033 0.032 0.300 N4 N3 #5 N2 40 9 9 0 107.701 1.288 0.009 0.009 0.300 N3 N4 #6 C7 9 40 2 0 111.391 -7.805 0.009 -0.055 0.300 C7 N4 #6 N3 2 40 9 0 111.391 -7.805 -0.003 0.015 0.300 N3 N4 #6 H6 9 40 28 0 121.021 8.472 0.009 0.060 0.300 H6 N4 #6 N3 28 40 9 0 121.021 8.472 0.002 0.004 0.100 C7 N4 #6 H6 2 40 28 0 119.887 8.834 -0.003 -0.019 0.342 H6 N4 #6 C7 28 40 2 0 119.887 8.834 0.002 0.007 0.156 C2 C1 #8 C6 37 37 37 0 121.265 1.288 0.023 -0.031 -0.411 C6 C1 #8 C2 37 37 37 0 121.265 1.288 0.032 -0.043 -0.411 C2 C1 #8 H1 37 37 5 0 118.934 -1.637 0.023 -0.024 0.250 H1 C1 #8 C2 5 37 37 0 118.934 -1.637 0.004 -0.005 0.279 C6 C1 #8 H1 37 37 5 0 119.797 -0.774 0.032 -0.016 0.250 H1 C1 #8 C6 5 37 37 0 119.797 -0.774 0.004 -0.002 0.279 C1 C2 #9 C3 37 37 37 0 119.931 -0.046 0.023 0.001 -0.411 C3 C2 #9 C1 37 37 37 0 119.931 -0.046 0.018 0.001 -0.411 C1 C2 #9 H2 37 37 5 0 119.952 -0.619 0.023 -0.009 0.250 H2 C2 #9 C1 5 37 37 0 119.952 -0.619 0.003 -0.001 0.279 C3 C2 #9 H2 37 37 5 0 120.117 -0.454 0.018 -0.005 0.250 H2 C2 #9 C3 5 37 37 0 120.117 -0.454 0.003 -0.001 0.279 C2 C3 #10 C4 37 37 37 0 119.800 -0.177 0.018 0.003 -0.411 C4 C3 #10 C2 37 37 37 0 119.800 -0.177 0.018 0.003 -0.411 C2 C3 #10 H3 37 37 5 0 120.100 -0.471 0.018 -0.005 0.250 H3 C3 #10 C2 5 37 37 0 120.100 -0.471 0.003 -0.001 0.279 C4 C3 #10 H3 37 37 5 0 120.099 -0.472 0.018 -0.005 0.250 H3 C3 #10 C4 5 37 37 0 120.099 -0.472 0.003 -0.001 0.279 C3 C4 #11 C5 37 37 37 0 120.178 0.201 0.018 -0.004 -0.411 C5 C4 #11 C3 37 37 37 0 120.178 0.201 0.025 -0.005 -0.411 C3 C4 #11 H4 37 37 5 0 119.897 -0.674 0.018 -0.008 0.250 H4 C4 #11 C3 5 37 37 0 119.897 -0.674 0.003 -0.001 0.279 C5 C4 #11 H4 37 37 5 0 119.924 -0.647 0.025 -0.010 0.250 H4 C4 #11 C5 5 37 37 0 119.924 -0.647 0.003 -0.001 0.279 C4 C5 #12 C6 37 37 37 0 120.993 1.016 0.025 -0.026 -0.411 C6 C5 #12 C4 37 37 37 0 120.993 1.016 0.030 -0.031 -0.411 C4 C5 #12 H5 37 37 5 0 118.013 -2.558 0.025 -0.040 0.250 H5 C5 #12 C4 5 37 37 0 118.013 -2.558 0.002 -0.003 0.279 C6 C5 #12 H5 37 37 5 0 120.971 0.400 0.030 0.007 0.250 H5 C5 #12 C6 5 37 37 0 120.971 0.400 0.002 0.001 0.279 N1 C6 #13 C1 40 37 37 0 119.355 -2.278 0.021 -0.106 0.901 C1 C6 #13 N1 37 37 40 0 119.355 -2.278 0.032 -0.080 0.429 N1 C6 #13 C5 40 37 37 0 122.807 1.174 0.021 0.055 0.901 C5 C6 #13 N1 37 37 40 0 122.807 1.174 0.030 0.037 0.429 C1 C6 #13 C5 37 37 37 0 117.814 -2.163 0.032 0.072 -0.411 C5 C6 #13 C1 37 37 37 0 117.814 -2.163 0.030 0.066 -0.411 N1 C7 #14 N4 40 2 40 0 102.302 -26.134 0.007 -0.137 0.300 N4 C7 #14 N1 40 2 40 0 102.302 -26.134 -0.003 0.050 0.300 N1 C7 #14 C8 40 2 2 0 130.729 3.899 0.007 0.027 0.390 C8 C7 #14 N1 2 2 40 0 130.729 3.899 0.016 0.045 0.289 N4 C7 #14 C8 40 2 2 0 126.749 -0.081 -0.003 0.000 0.390 C8 C7 #14 N4 2 2 40 0 126.749 -0.081 0.016 -0.001 0.289 C7 C8 #15 C9 2 2 3 2 118.276 6.979 0.016 0.043 0.155 C9 C8 #15 C7 3 2 2 2 118.276 6.979 0.015 0.029 0.112 C7 C8 #15 C11 2 2 4 2 122.937 1.884 0.016 0.023 0.300 C11 C8 #15 C7 4 2 2 2 122.937 1.884 0.004 0.006 0.300 C9 C8 #15 C11 3 2 4 3 118.666 -1.073 0.015 -0.012 0.300 C11 C8 #15 C9 4 2 3 3 118.666 -1.073 0.004 -0.003 0.300 O1 C9 #16 O2 6 3 7 0 124.934 0.509 0.002 0.001 0.494 O2 C9 #16 O1 7 3 6 0 124.934 0.509 0.003 0.002 0.578 O1 C9 #16 C8 6 3 2 1 110.827 4.317 0.002 0.011 0.473 C8 C9 #16 O1 2 3 6 1 110.827 4.317 0.015 0.069 0.429 O2 C9 #16 C8 7 3 2 1 124.238 1.615 0.003 0.009 0.794 C8 C9 #16 O2 2 3 7 1 124.238 1.615 0.015 0.013 0.214 O1 C10 #17 H7 6 1 5 0 110.420 1.843 0.012 0.024 0.436 H7 C10 #17 O1 5 1 6 0 110.420 1.843 0.001 0.000 0.013 O1 C10 #17 H8 6 1 5 0 110.448 1.871 0.012 0.024 0.436 H8 C10 #17 O1 5 1 6 0 110.448 1.871 0.001 0.000 0.013 O1 C10 #17 H9 6 1 5 0 108.036 -0.541 0.012 -0.007 0.436 H9 C10 #17 O1 5 1 6 0 108.036 -0.541 0.000 0.000 0.013 H7 C10 #17 H8 5 1 5 0 110.807 1.971 0.001 0.001 0.115 H8 C10 #17 H7 5 1 5 0 110.807 1.971 0.001 0.001 0.115 H7 C10 #17 H9 5 1 5 0 108.523 -0.313 0.001 0.000 0.115 H9 C10 #17 H7 5 1 5 0 108.523 -0.313 0.000 0.000 0.115 H8 C10 #17 H9 5 1 5 0 108.521 -0.315 0.001 0.000 0.115 H9 C10 #17 H8 5 1 5 0 108.521 -0.315 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1397 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C6 C7 #14 9 40 37 2 -24.036 -0.063 -0.005 N2 N1 C7 C6 #13 9 40 2 37 23.061 -0.058 -0.005 C6 N1 C7 N2 #4 37 40 2 9 -28.645 -0.090 -0.005 N3 N4 C7 H6 #24 9 40 2 28 25.929 -0.074 -0.005 N3 N4 H6 C7 #14 9 40 28 2 -28.365 -0.088 -0.005 C7 N4 H6 N3 #5 2 40 28 9 28.008 -0.086 -0.005 C2 C1 C6 H1 #19 37 37 37 5 0.687 0.000 0.015 C2 C1 H1 C6 #13 37 37 5 37 -0.671 0.000 0.015 C6 C1 H1 C2 #9 37 37 5 37 0.677 0.000 0.015 C1 C2 C3 H2 #20 37 37 37 5 -0.069 0.000 0.015 C1 C2 H2 C3 #10 37 37 5 37 0.069 0.000 0.015 C3 C2 H2 C1 #8 37 37 5 37 -0.070 0.000 0.015 C2 C3 C4 H3 #21 37 37 37 5 0.290 0.000 0.015 C2 C3 H3 C4 #11 37 37 5 37 -0.291 0.000 0.015 C4 C3 H3 C2 #9 37 37 5 37 0.291 0.000 0.015 C3 C4 C5 H4 #22 37 37 37 5 0.279 0.000 0.015 C3 C4 H4 C5 #12 37 37 5 37 -0.278 0.000 0.015 C5 C4 H4 C3 #10 37 37 5 37 0.278 0.000 0.015 C4 C5 C6 H5 #23 37 37 37 5 1.536 0.001 0.015 C4 C5 H5 C6 #13 37 37 5 37 -1.491 0.001 0.015 C6 C5 H5 C4 #11 37 37 5 37 1.535 0.001 0.015 N1 C6 C1 C5 #12 40 37 37 37 -1.510 0.002 0.046 N1 C6 C5 C1 #8 40 37 37 37 1.566 0.002 0.046 C1 C6 C5 N1 #3 37 37 37 40 -1.488 0.002 0.046 N1 C7 N4 C8 #15 40 2 40 2 -3.959 0.007 0.020 N1 C7 C8 N4 #6 40 2 2 40 5.107 0.011 0.020 N4 C7 C8 N1 #3 40 2 2 40 -4.830 0.010 0.020 C7 C8 C9 C11 #18 2 2 3 4 -3.410 0.005 0.020 C7 C8 C11 C9 #16 2 2 4 3 3.578 0.006 0.020 C9 C8 C11 C7 #14 3 2 4 2 -3.422 0.005 0.020 O1 C9 O2 C8 #15 6 3 7 2 -0.327 0.000 0.127 O1 C9 C8 O2 #2 6 3 2 7 0.287 0.000 0.127 O2 C9 C8 O1 #1 7 3 2 6 -0.324 0.000 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.4043 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C9 #16 C8 #15 C7 6 3 2 2 1 -166.443 0.079 -0.143 1.466 0.000 O1 C9 #16 C8 #15 C11 6 3 2 4 1 17.444 0.225 0.000 2.500 0.000 O2 C9 #16 O1 #1 C10 7 3 6 1 0 0.469 -0.252 0.682 7.184 -0.935 O2 C9 #16 C8 #15 C7 7 3 2 2 1 13.210 0.461 0.362 1.978 0.000 O2 C9 #16 C8 #15 C11 7 3 2 4 1 -162.903 0.216 0.000 2.500 0.000 N1 N2 #4 N3 #5 N4 40 9 9 40 0 5.633 0.116 0.000 12.000 0.000 N1 C6 #13 C1 #8 C2 40 37 37 37 0 179.801 0.000 0.000 7.000 0.000 N1 C6 #13 C1 #8 H1 40 37 37 5 0 -0.992 0.002 0.000 7.000 0.000 N1 C6 #13 C5 #12 C4 40 37 37 37 0 -179.744 0.000 0.000 7.000 0.000 N1 C6 #13 C5 #12 H5 40 37 37 5 0 -1.535 0.005 0.000 7.000 0.000 N1 C7 #14 N4 #6 N3 40 2 40 9 0 8.848 0.088 0.000 3.700 0.000 N1 C7 #14 N4 #6 H6 40 2 40 28 0 158.561 0.494 0.000 3.700 0.000 N1 C7 #14 C8 #15 C9 40 2 2 3 0 -176.770 0.038 0.000 12.000 0.000 N1 C7 #14 C8 #15 C11 40 2 2 4 0 -0.834 0.003 0.000 12.000 0.000 N2 N1 #3 C6 #13 C1 9 40 37 37 0 -54.187 2.630 0.000 4.000 0.000 N2 N1 #3 C6 #13 C5 9 40 37 37 0 124.016 2.748 0.000 4.000 0.000 N2 N1 #3 C7 #14 N4 9 40 2 40 0 -5.253 0.031 0.000 3.700 0.000 N2 N1 #3 C7 #14 C8 9 40 2 2 0 169.520 0.122 0.000 3.700 0.000 N2 N3 #5 N4 #6 C7 9 9 40 2 0 -9.458 0.097 0.000 3.600 0.000 N2 N3 #5 N4 #6 H6 9 9 40 28 0 -158.778 0.472 0.000 3.600 0.000 N3 N2 #4 N1 #3 C6 9 9 40 37 0 -154.592 0.663 0.000 3.600 0.000 N3 N2 #4 N1 #3 C7 9 9 40 2 0 -0.142 0.000 0.000 3.600 0.000 N3 N4 #6 C7 #14 C8 9 40 2 2 0 -166.209 0.210 0.000 3.700 0.000 N4 C7 #14 N1 #3 C6 40 2 40 37 0 144.241 1.264 0.000 3.700 0.000 N4 C7 #14 C8 #15 C9 40 2 2 3 0 -3.149 0.036 0.000 12.000 0.000 N4 C7 #14 C8 #15 C11 40 2 2 4 0 172.787 0.189 0.000 12.000 0.000 C1 C2 #9 C3 #10 C4 37 37 37 37 0 -0.436 0.000 0.000 7.000 0.000 C1 C2 #9 C3 #10 H3 37 37 37 5 0 179.900 0.000 0.000 7.000 0.000 C1 C6 #13 N1 #3 C7 37 37 40 2 0 157.674 0.577 0.000 4.000 0.000 C1 C6 #13 C5 #12 C4 37 37 37 37 0 -1.515 0.005 0.000 7.000 0.000 C1 C6 #13 C5 #12 H5 37 37 37 5 0 176.694 0.023 0.000 7.000 0.000 C2 C1 #8 C6 #13 C5 37 37 37 37 0 1.508 0.005 0.000 7.000 0.000 C2 C3 #10 C4 #11 C5 37 37 37 37 0 0.426 0.000 0.000 7.000 0.000 C2 C3 #10 C4 #11 H4 37 37 37 5 0 -179.252 0.001 0.000 7.000 0.000 C3 C2 #9 C1 #8 C6 37 37 37 37 0 -0.554 0.001 0.000 7.000 0.000 C3 C2 #9 C1 #8 H1 37 37 37 5 0 -179.769 0.000 0.000 7.000 0.000 C3 C4 #11 C5 #12 C6 37 37 37 37 0 0.575 0.001 0.000 7.000 0.000 C3 C4 #11 C5 #12 H5 37 37 37 5 0 -177.686 0.011 0.000 7.000 0.000 C4 C3 #10 C2 #9 H2 37 37 37 5 0 179.645 0.000 0.000 7.000 0.000 C5 C4 #11 C3 #10 H3 37 37 37 5 0 -179.909 0.000 0.000 7.000 0.000 C5 C6 #13 N1 #3 C7 37 37 40 2 0 -24.123 0.668 0.000 4.000 0.000 C5 C6 #13 C1 #8 H1 37 37 37 5 0 -179.284 0.001 0.000 7.000 0.000 C6 N1 #3 C7 #14 C8 37 40 2 2 0 -40.986 1.592 0.000 3.700 0.000 C6 C1 #8 C2 #9 H2 37 37 37 5 0 179.365 0.001 0.000 7.000 0.000 C6 C5 #12 C4 #11 H4 37 37 37 5 0 -179.747 0.000 0.000 7.000 0.000 C8 C7 #14 N4 #6 H6 2 2 40 28 0 -16.496 -0.134 0.000 3.756 -0.530 C8 C9 #16 O1 #1 C10 2 3 6 1 2 -179.881 0.000 0.000 5.500 0.000 C9 O1 #1 C10 #17 H7 3 6 1 5 0 -61.736 0.421 0.572 0.000 -0.304 C9 O1 #1 C10 #17 H8 3 6 1 5 0 61.176 0.424 0.572 0.000 -0.304 C9 O1 #1 C10 #17 H9 3 6 1 5 0 179.727 0.000 0.572 0.000 -0.304 H1 C1 #8 C2 #9 H2 5 37 37 5 0 0.151 0.000 0.000 7.000 0.000 H2 C2 #9 C3 #10 H3 5 37 37 5 0 -0.020 0.000 0.000 7.000 0.000 H3 C3 #10 C4 #11 H4 5 37 37 5 0 0.412 0.000 0.000 7.000 0.000 H4 C4 #11 C5 #12 H5 5 37 37 5 0 1.993 0.008 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 13.5421 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -6.824 28.935 60.326 -31.391 -44.220 8.462 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O2 #2 4.188 -0.049 0.015 -0.064 7.057 3.717 0.070 N3 #5 O2 #2 3.968 -0.059 0.025 -0.084 1.979 3.655 0.072 N4 #6 O1 #1 4.200 -0.051 0.016 -0.067 15.389 3.742 0.071 N4 #6 O2 #2 2.665 1.893 3.095 -1.201 31.933 3.717 0.070 N5 #7 O1 #1 3.381 -0.023 0.253 -0.276 23.187 3.742 0.071 N5 #7 N1 #3 3.831 -0.072 0.088 -0.159 7.532 3.890 0.072 C1 #8 N2 #4 2.921 1.516 2.555 -1.039 0.528 4.015 0.066 C1 #8 N3 #5 4.165 -0.063 0.041 -0.104 0.496 4.015 0.066 C1 #8 N4 #6 4.538 -0.049 0.016 -0.065 4.972 4.055 0.068 C1 #8 N5 #7 4.537 -0.049 0.016 -0.065 6.050 4.055 0.068 C2 #9 N1 #3 3.728 -0.040 0.195 -0.235 1.562 4.055 0.068 C2 #9 N2 #4 4.247 -0.060 0.032 -0.092 0.487 4.015 0.066 C3 #10 N1 #3 4.239 -0.063 0.038 -0.101 1.835 4.055 0.068 C4 #11 N1 #3 3.753 -0.045 0.180 -0.225 1.552 4.055 0.068 C4 #11 N5 #7 4.198 -0.065 0.043 -0.108 6.532 4.055 0.068 C4 #11 C1 #8 2.781 4.159 6.071 -1.912 1.980 4.193 0.068 C5 #12 N2 #4 3.506 0.033 0.354 -0.321 0.441 4.015 0.066 C5 #12 N3 #5 4.357 -0.055 0.023 -0.078 0.475 4.015 0.066 C5 #12 N4 #6 4.116 -0.067 0.056 -0.123 5.477 4.055 0.068 C5 #12 N5 #7 3.520 0.048 0.389 -0.341 7.773 4.055 0.068 C5 #12 C2 #9 2.787 4.068 5.953 -1.885 1.975 4.193 0.068 C6 #13 N3 #5 3.415 0.101 0.481 -0.380 -0.302 4.015 0.066 C6 #13 N4 #6 3.459 0.095 0.477 -0.382 -3.251 4.055 0.068 C6 #13 N5 #7 3.708 -0.035 0.208 -0.243 -4.922 4.055 0.068 C6 #13 C3 #10 2.821 3.609 5.353 -1.744 -1.301 4.193 0.068 C7 #14 O1 #1 3.568 -0.024 0.213 -0.238 -5.920 3.936 0.063 C7 #14 O2 #2 2.828 1.517 2.516 -0.999 -9.866 3.916 0.061 C7 #14 N5 #7 3.508 0.056 0.405 -0.349 -7.800 4.055 0.068 C7 #14 C1 #8 3.734 -0.002 0.286 -0.289 -1.974 4.193 0.068 C7 #14 C4 #11 4.478 -0.059 0.029 -0.088 -2.200 4.193 0.068 C7 #14 C5 #12 3.093 1.308 2.280 -0.972 -2.377 4.193 0.068 C8 #15 N2 #4 3.577 -0.003 0.279 -0.282 -0.229 4.015 0.066 C8 #15 N3 #5 3.546 0.012 0.310 -0.298 -0.231 4.015 0.066 C8 #15 C1 #8 4.480 -0.059 0.029 -0.088 -0.873 4.193 0.068 C8 #15 C4 #11 4.717 -0.048 0.015 -0.063 -0.830 4.193 0.068 C8 #15 C5 #12 3.432 0.263 0.761 -0.498 -1.136 4.193 0.068 C8 #15 C6 #13 3.246 0.681 1.394 -0.713 0.600 4.193 0.068 C9 #16 N1 #3 3.770 -0.064 0.121 -0.185 -7.268 3.938 0.070 C9 #16 N3 #5 4.205 -0.058 0.025 -0.083 -2.313 3.892 0.069 C9 #16 N4 #6 2.878 1.506 2.566 -1.060 -27.489 3.938 0.070 C9 #16 N5 #7 3.532 -0.013 0.270 -0.283 -27.331 3.938 0.070 C9 #16 C6 #13 4.675 -0.044 0.012 -0.056 4.959 4.095 0.067 C10 #17 O2 #2 2.669 1.941 3.133 -1.192 -14.620 3.747 0.067 C10 #17 C8 #15 3.655 -0.012 0.258 -0.270 1.494 4.075 0.067 C11 #18 O1 #1 2.674 2.873 4.348 -1.475 -19.350 3.909 0.064 C11 #18 O2 #2 3.623 -0.045 0.151 -0.196 -19.021 3.889 0.062 C11 #18 N1 #3 3.023 1.072 1.955 -0.883 -6.302 4.032 0.068 C11 #18 N2 #4 4.352 -0.054 0.022 -0.076 -1.559 3.991 0.067 C11 #18 N4 #6 3.721 -0.043 0.187 -0.231 -14.886 4.032 0.068 C11 #18 C1 #8 4.314 -0.065 0.044 -0.109 -5.617 4.174 0.068 C11 #18 C4 #11 4.238 -0.067 0.056 -0.123 -5.716 4.174 0.068 C11 #18 C5 #12 3.224 0.700 1.422 -0.722 -7.486 4.174 0.068 C11 #18 C6 #13 3.254 0.612 1.293 -0.681 4.946 4.174 0.068 C11 #18 C10 #17 4.093 -0.066 0.059 -0.125 11.043 4.053 0.067 H1 #19 N1 #3 2.659 0.495 0.890 -0.396 -2.179 3.563 0.030 H1 #19 N2 #4 2.766 0.215 0.496 -0.281 -0.743 3.489 0.031 H1 #19 C3 #10 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H1 #19 C4 #11 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025 H1 #19 C5 #12 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H1 #19 C7 #14 3.989 -0.023 0.013 -0.035 2.466 3.793 0.025 H2 #20 C4 #11 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H2 #20 C5 #12 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H2 #20 C6 #13 3.424 -0.008 0.088 -0.096 1.075 3.793 0.025 H2 #20 H1 #19 2.466 0.062 0.206 -0.144 2.227 2.970 0.022 H3 #21 C1 #8 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H3 #21 C5 #12 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #21 C6 #13 3.908 -0.024 0.017 -0.040 1.258 3.793 0.025 H3 #21 H2 #20 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H4 #22 C1 #8 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025 H4 #22 C2 #9 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H4 #22 C6 #13 3.420 -0.007 0.089 -0.096 1.077 3.793 0.025 H4 #22 H3 #21 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H5 #23 N1 #3 2.744 0.322 0.646 -0.323 -2.113 3.563 0.030 H5 #23 N2 #4 3.801 -0.025 0.010 -0.036 -0.543 3.489 0.031 H5 #23 N4 #6 3.847 -0.025 0.011 -0.036 -5.854 3.563 0.030 H5 #23 N5 #7 3.420 -0.028 0.050 -0.078 -7.996 3.563 0.030 H5 #23 C1 #8 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #23 C2 #9 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H5 #23 C3 #10 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H5 #23 C7 #14 2.871 0.338 0.636 -0.298 3.410 3.793 0.025 H5 #23 C8 #15 3.000 0.176 0.401 -0.225 1.297 3.793 0.025 H5 #23 C11 #18 2.964 0.193 0.429 -0.236 8.134 3.763 0.025 H5 #23 H4 #22 2.451 0.071 0.221 -0.150 2.240 2.970 0.022 H6 #24 O2 #2 1.995 0.078 0.220 -0.142 -37.031 2.443 0.019 H6 #24 C8 #15 2.705 0.208 0.487 -0.278 2.872 3.403 0.031 H6 #24 C9 #16 2.612 0.231 0.529 -0.298 35.204 3.299 0.033 H7 #25 O2 #2 2.670 0.157 0.432 -0.275 0.000 3.280 0.036 H7 #25 C8 #15 4.013 -0.022 0.012 -0.034 0.000 3.793 0.025 H7 #25 C9 #16 2.649 0.609 1.032 -0.423 0.000 3.633 0.027 H8 #26 O2 #2 2.668 0.159 0.435 -0.276 0.000 3.280 0.036 H8 #26 C8 #15 4.010 -0.022 0.012 -0.034 0.000 3.793 0.025 H8 #26 C9 #16 2.646 0.620 1.047 -0.427 0.000 3.633 0.027 H9 #27 C9 #16 3.257 -0.005 0.107 -0.112 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,3-DIHYDRO-5-PHENYL-1,4-DITHIIN 1,1,4,4-TETROXIDE (FUNGICI 981051420 New Structure Name/Conformational Index: SETHAA RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 S2 #2 SO2 O1 #3 O2S O2 #4 O2S O3 #5 O2S O4 #6 O2S C1 #7 CR C2 #8 CR C3 #9 C=C C4 #10 C=C C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB C9 #15 CB C10 #16 CB H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 S2 #2 18 O1 #3 32 O2 #4 32 O3 #5 32 O4 #6 32 C1 #7 1 C2 #8 1 C3 #9 2 C4 #10 2 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 C9 #15 37 C10 #16 37 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.212 S2 #2 1.212 O1 #3 -0.650 O2 #4 -0.650 O3 #5 -0.650 O4 #6 -0.650 C1 #7 0.105 C2 #8 0.105 C3 #9 -0.045 C4 #10 -0.167 C5 #11 0.028 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.150 H1 #17 0.150 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 H10 #26 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -4.49050 Bond Stretching 1.43413 Angle Bending 8.19906 Out-of-Plane Bending 0.03555 Stretch-Bend -0.18141 Bond Torsion Rotatable Bonds 7.27005 Ring Bonds 0.43076 Total Torsion 7.70081 Nonbonded vdW Repulsion 48.99994 vdW Attraction -29.11185 Net vdW 19.88809 Electrostatic -41.56672 RMS gradient = 2.91E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #3 18 32 0 1.448 1.450 -0.002 0.003 10.748 S1 #1 O2 #4 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #1 C1 #7 18 1 0 1.767 1.772 -0.005 0.005 3.258 S1 #1 C4 #10 18 2 0 1.718 1.728 -0.010 0.028 3.789 S2 #2 O3 #5 18 32 0 1.452 1.450 0.002 0.003 10.748 S2 #2 O4 #6 18 32 0 1.450 1.450 0.000 0.000 10.748 S2 #2 C2 #8 18 1 0 1.768 1.772 -0.004 0.005 3.258 S2 #2 C3 #9 18 2 0 1.725 1.728 -0.003 0.003 3.789 C1 #7 C2 #8 1 1 0 1.504 1.508 -0.004 0.005 4.258 C1 #7 H2 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #7 H3 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #8 H4 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #8 H5 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #9 C4 #10 2 2 0 1.337 1.333 0.004 0.010 9.505 C3 #9 C5 #11 2 37 1 1.464 1.449 0.015 0.079 5.007 C4 #10 H1 #17 2 5 0 1.084 1.083 0.001 0.000 5.170 C5 #11 C6 #12 37 37 0 1.402 1.374 0.028 0.294 5.573 C5 #11 C10 #16 37 37 0 1.402 1.374 0.028 0.294 5.573 C6 #12 C7 #13 37 37 0 1.396 1.374 0.022 0.187 5.573 C6 #12 H6 #22 37 5 0 1.089 1.084 0.005 0.009 5.306 C7 #13 C8 #14 37 37 0 1.394 1.374 0.020 0.149 5.573 C7 #13 H7 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #14 C9 #15 37 37 0 1.394 1.374 0.020 0.149 5.573 C8 #14 H8 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #15 C10 #16 37 37 0 1.396 1.374 0.022 0.188 5.573 C9 #15 H9 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #16 H10 #26 37 5 0 1.088 1.084 0.004 0.007 5.306 TOTAL BOND STRAIN ENERGY = 1.4341 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.544 120.924 -0.380 0.005 1.569 O1 S1 #1 C1 32 18 1 0 107.148 107.066 0.082 0.000 1.446 O1 S1 #1 C4 32 18 2 0 108.150 108.979 -0.829 0.022 1.422 O2 S1 #1 C1 32 18 1 0 106.841 107.066 -0.225 0.002 1.446 O2 S1 #1 C4 32 18 2 0 107.534 108.979 -1.445 0.066 1.422 C1 S1 #1 C4 1 18 2 0 105.722 100.420 5.302 0.750 1.264 O3 S2 #2 O4 32 18 32 0 120.576 120.924 -0.348 0.004 1.569 O3 S2 #2 C2 32 18 1 0 105.733 107.066 -1.333 0.057 1.446 O3 S2 #2 C3 32 18 2 0 108.211 108.979 -0.768 0.018 1.422 O4 S2 #2 C2 32 18 1 0 105.948 107.066 -1.118 0.040 1.446 O4 S2 #2 C3 32 18 2 0 110.051 108.979 1.072 0.036 1.422 C2 S2 #2 C3 1 18 2 0 105.183 100.420 4.763 0.608 1.264 S1 C1 #7 C2 18 1 1 0 110.095 109.315 0.780 0.015 1.093 S1 C1 #7 H2 18 1 5 0 108.168 106.855 1.313 0.025 0.663 S1 C1 #7 H3 18 1 5 0 106.642 106.855 -0.213 0.001 0.663 C2 C1 #7 H2 1 1 5 0 112.902 110.549 2.353 0.076 0.636 C2 C1 #7 H3 1 1 5 0 110.566 110.549 0.017 0.000 0.636 H2 C1 #7 H3 5 1 5 0 108.238 108.836 -0.598 0.004 0.516 S2 C2 #8 C1 18 1 1 0 110.622 109.315 1.307 0.041 1.093 S2 C2 #8 H4 18 1 5 0 106.646 106.855 -0.209 0.001 0.663 S2 C2 #8 H5 18 1 5 0 108.043 106.855 1.188 0.020 0.663 C1 C2 #8 H4 1 1 5 0 110.511 110.549 -0.038 0.000 0.636 C1 C2 #8 H5 1 1 5 0 112.731 110.549 2.182 0.065 0.636 H4 C2 #8 H5 5 1 5 0 108.054 108.836 -0.782 0.007 0.516 S2 C3 #9 C4 18 2 2 0 126.885 114.561 12.324 3.177 1.044 S2 C3 #9 C5 18 2 37 1 111.237 106.608 4.629 0.538 1.183 C4 C3 #9 C5 2 2 37 1 121.748 117.508 4.240 0.229 0.598 S1 C4 #10 C3 18 2 2 0 124.345 114.561 9.784 2.041 1.044 S1 C4 #10 H1 18 2 5 0 114.835 119.053 -4.218 0.220 0.548 C3 C4 #10 H1 2 2 5 0 120.774 121.004 -0.230 0.001 0.535 C3 C5 #11 C6 2 37 37 1 120.719 119.695 1.024 0.016 0.712 C3 C5 #11 C10 2 37 37 1 120.043 119.695 0.348 0.002 0.712 C6 C5 #11 C10 37 37 37 0 119.180 119.977 -0.797 0.009 0.669 C5 C6 #12 C7 37 37 37 0 120.327 119.977 0.350 0.002 0.669 C5 C6 #12 H6 37 37 5 0 120.837 120.571 0.266 0.001 0.563 C7 C6 #12 H6 37 37 5 0 118.834 120.571 -1.737 0.038 0.563 C6 C7 #13 C8 37 37 37 0 120.075 119.977 0.098 0.000 0.669 C6 C7 #13 H7 37 37 5 0 119.958 120.571 -0.613 0.005 0.563 C8 C7 #13 H7 37 37 5 0 119.967 120.571 -0.604 0.005 0.563 C7 C8 #14 C9 37 37 37 0 120.014 119.977 0.037 0.000 0.669 C7 C8 #14 H8 37 37 5 0 119.988 120.571 -0.583 0.004 0.563 C9 C8 #14 H8 37 37 5 0 119.998 120.571 -0.573 0.004 0.563 C8 C9 #15 C10 37 37 37 0 120.073 119.977 0.096 0.000 0.669 C8 C9 #15 H9 37 37 5 0 119.943 120.571 -0.628 0.005 0.563 C10 C9 #15 H9 37 37 5 0 119.984 120.571 -0.587 0.004 0.563 C5 C10 #16 C9 37 37 37 0 120.326 119.977 0.349 0.002 0.669 C5 C10 #16 H10 37 37 5 0 120.794 120.571 0.223 0.001 0.563 C9 C10 #16 H10 37 37 5 0 118.876 120.571 -1.695 0.036 0.563 TOTAL ANGLE STRAIN ENERGY = 8.1991 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 120.544 -0.380 -0.002 0.001 0.404 O2 S1 #1 O1 32 18 32 0 120.544 -0.380 -0.001 0.000 0.404 O1 S1 #1 C1 32 18 1 0 107.148 0.082 -0.002 0.000 0.390 C1 S1 #1 O1 1 18 32 0 107.148 0.082 -0.005 0.000 -0.091 O1 S1 #1 C4 32 18 2 0 108.150 -0.829 -0.002 0.001 0.300 C4 S1 #1 O1 2 18 32 0 108.150 -0.829 -0.010 0.006 0.300 O2 S1 #1 C1 32 18 1 0 106.841 -0.225 -0.001 0.000 0.390 C1 S1 #1 O2 1 18 32 0 106.841 -0.225 -0.005 0.000 -0.091 O2 S1 #1 C4 32 18 2 0 107.534 -1.445 -0.001 0.001 0.300 C4 S1 #1 O2 2 18 32 0 107.534 -1.445 -0.010 0.011 0.300 C1 S1 #1 C4 1 18 2 0 105.722 5.302 -0.005 -0.019 0.300 C4 S1 #1 C1 2 18 1 0 105.722 5.302 -0.010 -0.040 0.300 O3 S2 #2 O4 32 18 32 0 120.576 -0.348 0.002 -0.001 0.404 O4 S2 #2 O3 32 18 32 0 120.576 -0.348 0.000 0.000 0.404 O3 S2 #2 C2 32 18 1 0 105.733 -1.333 0.002 -0.002 0.390 C2 S2 #2 O3 1 18 32 0 105.733 -1.333 -0.004 -0.001 -0.091 O3 S2 #2 C3 32 18 2 0 108.211 -0.768 0.002 -0.001 0.300 C3 S2 #2 O3 2 18 32 0 108.211 -0.768 -0.003 0.002 0.300 O4 S2 #2 C2 32 18 1 0 105.948 -1.118 0.000 0.000 0.390 C2 S2 #2 O4 1 18 32 0 105.948 -1.118 -0.004 -0.001 -0.091 O4 S2 #2 C3 32 18 2 0 110.051 1.072 0.000 0.000 0.300 C3 S2 #2 O4 2 18 32 0 110.051 1.072 -0.003 -0.003 0.300 C2 S2 #2 C3 1 18 2 0 105.183 4.763 -0.004 -0.016 0.300 C3 S2 #2 C2 2 18 1 0 105.183 4.763 -0.003 -0.013 0.300 S1 C1 #7 C2 18 1 1 0 110.095 0.780 -0.005 -0.005 0.500 C2 C1 #7 S1 1 1 18 0 110.095 0.780 -0.004 -0.002 0.300 S1 C1 #7 H2 18 1 5 0 108.168 1.313 -0.005 -0.003 0.218 H2 C1 #7 S1 5 1 18 0 108.168 1.313 0.001 0.001 0.121 S1 C1 #7 H3 18 1 5 0 106.642 -0.213 -0.005 0.001 0.218 H3 C1 #7 S1 5 1 18 0 106.642 -0.213 0.002 0.000 0.121 C2 C1 #7 H2 1 1 5 0 112.902 2.353 -0.004 -0.005 0.227 H2 C1 #7 C2 5 1 1 0 112.902 2.353 0.001 0.001 0.070 C2 C1 #7 H3 1 1 5 0 110.566 0.017 -0.004 0.000 0.227 H3 C1 #7 C2 5 1 1 0 110.566 0.017 0.002 0.000 0.070 H2 C1 #7 H3 5 1 5 0 108.238 -0.598 0.001 0.000 0.115 H3 C1 #7 H2 5 1 5 0 108.238 -0.598 0.002 0.000 0.115 S2 C2 #8 C1 18 1 1 0 110.622 1.307 -0.004 -0.007 0.500 C1 C2 #8 S2 1 1 18 0 110.622 1.307 -0.004 -0.004 0.300 S2 C2 #8 H4 18 1 5 0 106.646 -0.209 -0.004 0.001 0.218 H4 C2 #8 S2 5 1 18 0 106.646 -0.209 0.002 0.000 0.121 S2 C2 #8 H5 18 1 5 0 108.043 1.188 -0.004 -0.003 0.218 H5 C2 #8 S2 5 1 18 0 108.043 1.188 0.001 0.001 0.121 C1 C2 #8 H4 1 1 5 0 110.511 -0.038 -0.004 0.000 0.227 H4 C2 #8 C1 5 1 1 0 110.511 -0.038 0.002 0.000 0.070 C1 C2 #8 H5 1 1 5 0 112.731 2.182 -0.004 -0.005 0.227 H5 C2 #8 C1 5 1 1 0 112.731 2.182 0.001 0.001 0.070 H4 C2 #8 H5 5 1 5 0 108.054 -0.782 0.002 0.000 0.115 H5 C2 #8 H4 5 1 5 0 108.054 -0.782 0.001 0.000 0.115 S2 C3 #9 C4 18 2 2 0 126.885 12.324 -0.003 -0.054 0.500 C4 C3 #9 S2 2 2 18 0 126.885 12.324 0.004 0.036 0.300 S2 C3 #9 C5 18 2 37 2 111.237 4.629 -0.003 -0.020 0.500 C5 C3 #9 S2 37 2 18 2 111.237 4.629 0.015 0.053 0.300 C4 C3 #9 C5 2 2 37 2 121.748 4.240 0.004 0.006 0.143 C5 C3 #9 C4 37 2 2 2 121.748 4.240 0.015 0.028 0.172 S1 C4 #10 C3 18 2 2 0 124.345 9.784 -0.010 -0.122 0.500 C3 C4 #10 S1 2 2 18 0 124.345 9.784 0.004 0.029 0.300 S1 C4 #10 H1 18 2 5 0 114.835 -4.218 -0.010 0.037 0.350 H1 C4 #10 S1 5 2 18 0 114.835 -4.218 0.001 0.000 0.050 C3 C4 #10 H1 2 2 5 0 120.774 -0.230 0.004 0.000 0.207 H1 C4 #10 C3 5 2 2 0 120.774 -0.230 0.001 0.000 0.157 C3 C5 #11 C6 2 37 37 1 120.719 1.024 0.015 0.012 0.321 C6 C5 #11 C3 37 37 2 1 120.719 1.024 0.028 0.017 0.235 C3 C5 #11 C10 2 37 37 1 120.043 0.348 0.015 0.004 0.321 C10 C5 #11 C3 37 37 2 1 120.043 0.348 0.028 0.006 0.235 C6 C5 #11 C10 37 37 37 0 119.180 -0.797 0.028 0.023 -0.411 C10 C5 #11 C6 37 37 37 0 119.180 -0.797 0.028 0.023 -0.411 C5 C6 #12 C7 37 37 37 0 120.327 0.350 0.028 -0.010 -0.411 C7 C6 #12 C5 37 37 37 0 120.327 0.350 0.022 -0.008 -0.411 C5 C6 #12 H6 37 37 5 0 120.837 0.266 0.028 0.005 0.250 H6 C6 #12 C5 5 37 37 0 120.837 0.266 0.005 0.001 0.279 C7 C6 #12 H6 37 37 5 0 118.834 -1.737 0.022 -0.024 0.250 H6 C6 #12 C7 5 37 37 0 118.834 -1.737 0.005 -0.006 0.279 C6 C7 #13 C8 37 37 37 0 120.075 0.098 0.022 -0.002 -0.411 C8 C7 #13 C6 37 37 37 0 120.075 0.098 0.020 -0.002 -0.411 C6 C7 #13 H7 37 37 5 0 119.958 -0.613 0.022 -0.009 0.250 H7 C7 #13 C6 5 37 37 0 119.958 -0.613 0.003 -0.001 0.279 C8 C7 #13 H7 37 37 5 0 119.967 -0.604 0.020 -0.007 0.250 H7 C7 #13 C8 5 37 37 0 119.967 -0.604 0.003 -0.001 0.279 C7 C8 #14 C9 37 37 37 0 120.014 0.037 0.020 -0.001 -0.411 C9 C8 #14 C7 37 37 37 0 120.014 0.037 0.020 -0.001 -0.411 C7 C8 #14 H8 37 37 5 0 119.988 -0.583 0.020 -0.007 0.250 H8 C8 #14 C7 5 37 37 0 119.988 -0.583 0.003 -0.001 0.279 C9 C8 #14 H8 37 37 5 0 119.998 -0.573 0.020 -0.007 0.250 H8 C8 #14 C9 5 37 37 0 119.998 -0.573 0.003 -0.001 0.279 C8 C9 #15 C10 37 37 37 0 120.073 0.096 0.020 -0.002 -0.411 C10 C9 #15 C8 37 37 37 0 120.073 0.096 0.022 -0.002 -0.411 C8 C9 #15 H9 37 37 5 0 119.943 -0.628 0.020 -0.008 0.250 H9 C9 #15 C8 5 37 37 0 119.943 -0.628 0.003 -0.001 0.279 C10 C9 #15 H9 37 37 5 0 119.984 -0.587 0.022 -0.008 0.250 H9 C9 #15 C10 5 37 37 0 119.984 -0.587 0.003 -0.001 0.279 C5 C10 #16 C9 37 37 37 0 120.326 0.349 0.028 -0.010 -0.411 C9 C10 #16 C5 37 37 37 0 120.326 0.349 0.022 -0.008 -0.411 C5 C10 #16 H10 37 37 5 0 120.794 0.223 0.028 0.004 0.250 H10 C10 #16 C5 5 37 37 0 120.794 0.223 0.004 0.001 0.279 C9 C10 #16 H10 37 37 5 0 118.876 -1.695 0.022 -0.024 0.250 H10 C10 #16 C9 5 37 37 0 118.876 -1.695 0.004 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1814 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 C3 C4 C5 #11 18 2 2 37 3.835 0.006 0.020 S2 C3 C5 C4 #10 18 2 37 2 -3.290 0.005 0.020 C4 C3 C5 S2 #2 2 2 37 18 3.607 0.006 0.020 S1 C4 C3 H1 #17 18 2 2 5 2.245 0.002 0.020 S1 C4 H1 C3 #9 18 2 5 2 -2.042 0.002 0.020 C3 C4 H1 S1 #1 2 2 5 18 2.157 0.002 0.020 C3 C5 C6 C10 #16 2 37 37 37 -2.417 0.004 0.031 C3 C5 C10 C6 #12 2 37 37 37 2.401 0.004 0.031 C6 C5 C10 C3 #9 37 37 37 2 -2.380 0.004 0.031 C5 C6 C7 H6 #22 37 37 37 5 -0.488 0.000 0.015 C5 C6 H6 C7 #13 37 37 5 37 0.490 0.000 0.015 C7 C6 H6 C5 #11 37 37 5 37 -0.481 0.000 0.015 C6 C7 C8 H7 #23 37 37 37 5 -0.191 0.000 0.015 C6 C7 H7 C8 #14 37 37 5 37 0.190 0.000 0.015 C8 C7 H7 C6 #12 37 37 5 37 -0.190 0.000 0.015 C7 C8 C9 H8 #24 37 37 37 5 -0.198 0.000 0.015 C7 C8 H8 C9 #15 37 37 5 37 0.198 0.000 0.015 C9 C8 H8 C7 #13 37 37 5 37 -0.198 0.000 0.015 C8 C9 C10 H9 #25 37 37 37 5 -0.257 0.000 0.015 C8 C9 H9 C10 #16 37 37 5 37 0.256 0.000 0.015 C10 C9 H9 C8 #14 37 37 5 37 -0.256 0.000 0.015 C5 C10 C9 H10 #26 37 37 37 5 0.685 0.000 0.015 C5 C10 H10 C9 #15 37 37 5 37 -0.689 0.000 0.015 C9 C10 H10 C5 #11 37 37 5 37 0.675 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0355 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #7 C2 #8 S2 18 1 1 18 0 -71.058 0.024 0.000 0.000 0.300 S1 C1 #7 C2 #8 H4 18 1 1 5 0 171.066 0.016 0.000 0.000 0.300 S1 C1 #7 C2 #8 H5 18 1 1 5 0 50.036 0.020 0.000 0.000 0.300 S1 C4 #10 C3 #9 S2 18 2 2 18 0 5.361 0.105 0.000 12.000 0.000 S1 C4 #10 C3 #9 C5 18 2 2 37 0 -179.150 0.003 0.000 12.000 0.000 S2 C2 #8 C1 #7 H2 18 1 1 5 0 49.937 0.020 0.000 0.000 0.300 S2 C2 #8 C1 #7 H3 18 1 1 5 0 171.362 0.015 0.000 0.000 0.300 S2 C3 #9 C4 #10 H1 18 2 2 5 0 -177.252 0.028 0.000 12.000 0.000 S2 C3 #9 C5 #11 C6 18 2 37 37 1 79.861 1.938 0.000 2.000 0.000 S2 C3 #9 C5 #11 C10 18 2 37 37 1 -102.931 1.900 0.000 2.000 0.000 O1 S1 #1 C1 #7 C2 32 18 1 1 0 168.488 0.009 0.000 0.000 0.100 O1 S1 #1 C1 #7 H2 32 18 1 5 0 44.697 0.348 0.000 0.585 0.388 O1 S1 #1 C1 #7 H3 32 18 1 5 0 -71.527 0.561 0.000 0.585 0.388 O1 S1 #1 C4 #10 C3 32 18 2 2 0 -134.507 0.000 0.000 0.000 0.000 O1 S1 #1 C4 #10 H1 32 18 2 5 0 47.967 0.000 0.000 0.000 0.000 O2 S1 #1 C1 #7 C2 32 18 1 1 0 -61.040 0.000 0.000 0.000 0.100 O2 S1 #1 C1 #7 H2 32 18 1 5 0 175.168 0.010 0.000 0.585 0.388 O2 S1 #1 C1 #7 H3 32 18 1 5 0 58.945 0.430 0.000 0.585 0.388 O2 S1 #1 C4 #10 C3 32 18 2 2 0 93.853 0.000 0.000 0.000 0.000 O2 S1 #1 C4 #10 H1 32 18 2 5 0 -83.674 0.000 0.000 0.000 0.000 O3 S2 #2 C2 #8 C1 32 18 1 1 0 -64.439 0.001 0.000 0.000 0.100 O3 S2 #2 C2 #8 H4 32 18 1 5 0 55.777 0.405 0.000 0.585 0.388 O3 S2 #2 C2 #8 H5 32 18 1 5 0 171.727 0.030 0.000 0.585 0.388 O3 S2 #2 C3 #9 C4 32 18 2 2 0 95.928 0.000 0.000 0.000 0.000 O3 S2 #2 C3 #9 C5 32 18 2 37 2 -79.957 0.000 0.000 0.000 0.000 O4 S2 #2 C2 #8 C1 32 18 1 1 0 166.500 0.012 0.000 0.000 0.100 O4 S2 #2 C2 #8 H4 32 18 1 5 0 -73.284 0.582 0.000 0.585 0.388 O4 S2 #2 C2 #8 H5 32 18 1 5 0 42.666 0.343 0.000 0.585 0.388 O4 S2 #2 C3 #9 C4 32 18 2 2 0 -130.430 0.000 0.000 0.000 0.000 O4 S2 #2 C3 #9 C5 32 18 2 37 2 53.684 0.000 0.000 0.000 0.000 C1 S1 #1 C4 #10 C3 1 18 2 2 0 -20.012 0.000 0.000 0.000 0.000 C1 S1 #1 C4 #10 H1 1 18 2 5 0 162.462 0.000 0.000 0.000 0.000 C1 C2 #8 S2 #2 C3 1 1 18 2 0 49.947 0.007 0.000 0.000 0.100 C2 S2 #2 C3 #9 C4 1 18 2 2 0 -16.720 0.000 0.000 0.000 0.000 C2 S2 #2 C3 #9 C5 1 18 2 37 2 167.395 0.000 0.000 0.000 0.000 C2 C1 #7 S1 #1 C4 1 1 18 2 0 53.304 0.003 0.000 0.000 0.100 C3 S2 #2 C2 #8 H4 2 18 1 5 0 170.163 0.006 0.000 0.000 0.100 C3 S2 #2 C2 #8 H5 2 18 1 5 0 -73.887 0.013 0.000 0.000 0.100 C3 C5 #11 C6 #12 C7 2 37 37 37 0 178.114 0.008 0.000 7.000 0.000 C3 C5 #11 C6 #12 H6 2 37 37 5 0 -2.454 0.013 0.000 7.000 0.000 C3 C5 #11 C10 #16 C9 2 37 37 37 0 -178.125 0.007 0.000 7.000 0.000 C3 C5 #11 C10 #16 H10 2 37 37 5 0 2.673 0.015 0.000 7.000 0.000 C4 S1 #1 C1 #7 H2 2 18 1 5 0 -70.488 0.007 0.000 0.000 0.100 C4 S1 #1 C1 #7 H3 2 18 1 5 0 173.289 0.003 0.000 0.000 0.100 C4 C3 #9 C5 #11 C6 2 2 37 37 1 -96.269 1.811 0.000 1.542 0.434 C4 C3 #9 C5 #11 C10 2 2 37 37 1 80.938 1.622 0.000 1.542 0.434 C5 C3 #9 C4 #10 H1 37 2 2 5 0 -1.763 0.011 0.000 12.000 0.000 C5 C6 #12 C7 #13 C8 37 37 37 37 0 -0.435 0.000 0.000 7.000 0.000 C5 C6 #12 C7 #13 H7 37 37 37 5 0 179.345 0.001 0.000 7.000 0.000 C5 C10 #16 C9 #15 C8 37 37 37 37 0 0.418 0.000 0.000 7.000 0.000 C5 C10 #16 C9 #15 H9 37 37 37 5 0 -179.286 0.001 0.000 7.000 0.000 C6 C5 #11 C10 #16 C9 37 37 37 37 0 -0.875 0.002 0.000 7.000 0.000 C6 C5 #11 C10 #16 H10 37 37 37 5 0 179.923 0.000 0.000 7.000 0.000 C6 C7 #13 C8 #14 C9 37 37 37 37 0 -0.033 0.000 0.000 7.000 0.000 C6 C7 #13 C8 #14 H8 37 37 37 5 0 179.738 0.000 0.000 7.000 0.000 C7 C6 #12 C5 #11 C10 37 37 37 37 0 0.883 0.002 0.000 7.000 0.000 C7 C8 #14 C9 #15 C10 37 37 37 37 0 0.041 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 H9 37 37 37 5 0 179.745 0.000 0.000 7.000 0.000 C8 C7 #13 C6 #12 H6 37 37 37 5 0 -179.878 0.000 0.000 7.000 0.000 C8 C9 #15 C10 #16 H10 37 37 37 5 0 179.636 0.000 0.000 7.000 0.000 C9 C8 #14 C7 #13 H7 37 37 37 5 0 -179.813 0.000 0.000 7.000 0.000 C10 C5 #11 C6 #12 H6 37 37 37 5 0 -179.685 0.000 0.000 7.000 0.000 C10 C9 #15 C8 #14 H8 37 37 37 5 0 -179.730 0.000 0.000 7.000 0.000 H2 C1 #7 C2 #8 H4 5 1 1 5 0 -67.938 -0.982 0.284 -1.386 0.314 H2 C1 #7 C2 #8 H5 5 1 1 5 0 171.032 -0.015 0.284 -1.386 0.314 H3 C1 #7 C2 #8 H4 5 1 1 5 0 53.486 -0.660 0.284 -1.386 0.314 H3 C1 #7 C2 #8 H5 5 1 1 5 0 -67.544 -0.975 0.284 -1.386 0.314 H6 C6 #12 C7 #13 H7 5 37 37 5 0 -0.098 0.000 0.000 7.000 0.000 H7 C7 #13 C8 #14 H8 5 37 37 5 0 -0.042 0.000 0.000 7.000 0.000 H8 C8 #14 C9 #15 H9 5 37 37 5 0 -0.026 0.000 0.000 7.000 0.000 H9 C9 #15 C10 #16 H10 5 37 37 5 0 -0.068 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.7008 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -14.409 19.888 49.000 -29.112 -41.567 7.270 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 3.344 0.642 2.351 -1.709 107.756 3.997 0.268 O1 #3 S2 #2 4.476 -0.080 0.018 -0.097 -57.793 3.830 0.136 O2 #4 S2 #2 3.978 -0.128 0.083 -0.212 -64.937 3.830 0.136 O3 #5 S1 #1 4.027 -0.124 0.071 -0.195 -64.155 3.830 0.136 O4 #6 S1 #1 4.442 -0.083 0.019 -0.102 -58.224 3.830 0.136 C1 #7 O3 #5 3.079 0.319 0.856 -0.537 -5.443 3.795 0.069 C1 #7 O4 #6 3.874 -0.068 0.053 -0.121 -4.340 3.795 0.069 C2 #8 O1 #3 3.885 -0.067 0.051 -0.118 -4.328 3.795 0.069 C2 #8 O2 #4 3.055 0.367 0.932 -0.564 -5.485 3.795 0.069 C3 #9 O1 #3 3.713 -0.052 0.143 -0.194 1.953 3.955 0.064 C3 #9 O2 #4 3.434 0.045 0.367 -0.323 2.109 3.955 0.064 C3 #9 C1 #7 3.048 1.072 1.943 -0.871 -0.384 4.075 0.067 C4 #10 O3 #5 3.498 0.009 0.296 -0.286 7.620 3.955 0.064 C4 #10 O4 #6 3.746 -0.056 0.128 -0.183 7.122 3.955 0.064 C4 #10 C2 #8 3.082 0.927 1.739 -0.812 -1.397 4.075 0.067 C5 #11 S1 #1 4.069 -0.133 0.147 -0.280 2.081 4.100 0.133 C5 #11 O3 #5 3.232 0.259 0.737 -0.478 -1.401 3.955 0.064 C5 #11 O4 #6 3.015 0.805 1.552 -0.747 -1.500 3.955 0.064 C5 #11 C1 #7 4.489 -0.052 0.019 -0.070 0.219 4.075 0.067 C5 #11 C2 #8 4.087 -0.066 0.064 -0.131 0.180 4.075 0.067 C6 #12 S1 #1 4.945 -0.066 0.011 -0.078 -12.083 4.100 0.133 C6 #12 S2 #2 3.350 0.539 1.530 -0.991 -13.316 4.100 0.133 C6 #12 O3 #5 3.346 0.116 0.498 -0.382 9.534 3.955 0.064 C6 #12 O4 #6 3.851 -0.063 0.090 -0.153 8.300 3.955 0.064 C6 #12 C4 #10 3.370 0.371 0.931 -0.560 1.824 4.193 0.068 C7 #13 S2 #2 4.594 -0.096 0.030 -0.126 -12.997 4.100 0.133 C7 #13 C3 #9 3.771 -0.016 0.255 -0.271 0.444 4.193 0.068 C7 #13 C4 #10 4.609 -0.053 0.020 -0.073 1.785 4.193 0.068 C8 #14 C3 #9 4.266 -0.067 0.054 -0.121 0.524 4.193 0.068 C8 #14 C5 #11 2.802 3.858 5.678 -1.821 -0.372 4.193 0.068 C9 #15 S2 #2 4.754 -0.082 0.019 -0.101 -12.565 4.100 0.133 C9 #15 O4 #6 4.497 -0.043 0.012 -0.055 7.120 3.955 0.064 C9 #15 C3 #9 3.765 -0.014 0.259 -0.274 0.445 4.193 0.068 C9 #15 C4 #10 4.522 -0.057 0.025 -0.083 1.819 4.193 0.068 C9 #15 C6 #12 2.790 4.021 5.892 -1.871 1.973 4.193 0.068 C10 #16 S1 #1 4.844 -0.074 0.015 -0.089 -12.335 4.100 0.133 C10 #16 S2 #2 3.566 0.085 0.747 -0.662 -12.519 4.100 0.133 C10 #16 O3 #5 4.429 -0.046 0.015 -0.061 7.228 3.955 0.064 C10 #16 O4 #6 3.445 0.038 0.354 -0.316 9.263 3.955 0.064 C10 #16 C4 #10 3.250 0.667 1.374 -0.707 1.890 4.193 0.068 C10 #16 C7 #13 2.790 4.021 5.892 -1.871 1.973 4.193 0.068 H1 #17 S2 #2 3.728 -0.053 0.040 -0.093 11.982 3.643 0.054 H1 #17 O1 #3 2.817 0.083 0.303 -0.220 -8.470 3.368 0.034 H1 #17 O2 #4 3.064 -0.015 0.112 -0.128 -7.798 3.368 0.034 H1 #17 C1 #7 3.753 -0.026 0.016 -0.043 1.033 3.599 0.028 H1 #17 C5 #11 2.680 0.783 1.246 -0.463 0.389 3.793 0.025 H1 #17 C6 #12 3.487 -0.014 0.071 -0.085 -2.112 3.793 0.025 H1 #17 C10 #16 3.259 0.027 0.159 -0.132 -2.258 3.793 0.025 H2 #18 S2 #2 2.850 0.465 0.998 -0.533 0.000 3.643 0.054 H2 #18 O1 #3 2.716 0.177 0.456 -0.278 0.000 3.368 0.034 H2 #18 O2 #4 3.503 -0.033 0.021 -0.053 0.000 3.368 0.034 H2 #18 O3 #5 2.698 0.200 0.491 -0.291 0.000 3.368 0.034 H2 #18 C3 #9 3.219 0.040 0.183 -0.143 0.000 3.793 0.025 H2 #18 C4 #10 3.048 0.135 0.338 -0.203 0.000 3.793 0.025 H3 #19 S2 #2 3.667 -0.054 0.050 -0.104 0.000 3.643 0.054 H3 #19 O1 #3 2.895 0.037 0.221 -0.184 0.000 3.368 0.034 H3 #19 O2 #4 2.789 0.105 0.340 -0.235 0.000 3.368 0.034 H3 #19 C4 #10 3.710 -0.024 0.033 -0.057 0.000 3.793 0.025 H4 #20 S1 #1 3.660 -0.054 0.051 -0.105 0.000 3.643 0.054 H4 #20 O3 #5 2.744 0.147 0.407 -0.261 0.000 3.368 0.034 H4 #20 O4 #6 2.890 0.039 0.226 -0.187 0.000 3.368 0.034 H4 #20 C3 #9 3.705 -0.024 0.033 -0.057 0.000 3.793 0.025 H4 #20 H2 #18 2.578 0.015 0.124 -0.109 0.000 2.970 0.022 H4 #20 H3 #19 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H5 #21 S1 #1 2.836 0.500 1.050 -0.550 0.000 3.643 0.054 H5 #21 O2 #4 2.658 0.257 0.577 -0.320 0.000 3.368 0.034 H5 #21 O3 #5 3.488 -0.033 0.022 -0.055 0.000 3.368 0.034 H5 #21 O4 #6 2.677 0.228 0.534 -0.306 0.000 3.368 0.034 H5 #21 C3 #9 3.072 0.117 0.311 -0.193 0.000 3.793 0.025 H5 #21 C4 #10 3.275 0.022 0.150 -0.128 0.000 3.793 0.025 H5 #21 H2 #18 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022 H5 #21 H3 #19 2.573 0.016 0.126 -0.110 0.000 2.970 0.022 H6 #22 S2 #2 3.338 -0.030 0.162 -0.192 17.818 3.643 0.054 H6 #22 O3 #5 2.902 0.033 0.215 -0.181 -10.966 3.368 0.034 H6 #22 C3 #9 2.728 0.643 1.057 -0.414 -0.611 3.793 0.025 H6 #22 C4 #10 3.492 -0.015 0.069 -0.084 -2.349 3.793 0.025 H6 #22 C8 #14 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H6 #22 C9 #15 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H6 #22 C10 #16 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H7 #23 C5 #11 3.411 -0.006 0.092 -0.098 0.307 3.793 0.025 H7 #23 C9 #15 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H7 #23 C10 #16 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H7 #23 H6 #22 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H8 #24 C5 #11 3.890 -0.024 0.018 -0.042 0.359 3.793 0.025 H8 #24 C6 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #24 C10 #16 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #24 H7 #23 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H9 #25 C5 #11 3.412 -0.006 0.092 -0.098 0.307 3.793 0.025 H9 #25 C6 #12 3.878 -0.024 0.018 -0.043 -1.902 3.793 0.025 H9 #25 C7 #13 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H9 #25 H8 #24 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H10 #26 S2 #2 3.715 -0.053 0.042 -0.095 16.034 3.643 0.054 H10 #26 O4 #6 3.429 -0.034 0.027 -0.061 -9.305 3.368 0.034 H10 #26 C3 #9 2.713 0.684 1.113 -0.429 -0.614 3.793 0.025 H10 #26 C4 #10 3.282 0.020 0.146 -0.126 -2.496 3.793 0.025 H10 #26 C6 #12 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H10 #26 C7 #13 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H10 #26 C8 #14 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H10 #26 H9 #25 2.465 0.062 0.207 -0.145 2.228 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-PHENYLAMINO-5,5-BIS(TRIFLUOROMETHYL)-1,2,4-DITHIAZOLINE 981051420 New Structure Name/Conformational Index: SETLIM RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON O OR S 2 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S C1 #3 C=N N1 #4 NC=N N2 #5 N=C C2 #6 CR C3 #7 CR F1 #8 F F2 #9 F F3 #10 F C4 #11 CR F4 #12 F F5 #13 F F6 #14 F C5 #15 CB C6 #16 CB C7 #17 CB C8 #18 CB C9 #19 CB C10 #20 CB H1 #21 HNCN H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 15 C1 #3 3 N1 #4 40 N2 #5 9 C2 #6 1 C3 #7 1 F1 #8 11 F2 #9 11 F3 #10 11 C4 #11 1 F4 #12 11 F5 #13 11 F6 #14 11 C5 #15 37 C6 #16 37 C7 #17 37 C8 #18 37 C9 #19 37 C10 #20 37 H1 #21 28 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 C1 #3 0.000 N1 #4 0.000 N2 #5 0.000 C2 #6 0.000 C3 #7 0.000 F1 #8 0.000 F2 #9 0.000 F3 #10 0.000 C4 #11 0.000 F4 #12 0.000 F5 #13 0.000 F6 #14 0.000 C5 #15 0.000 C6 #16 0.000 C7 #17 0.000 C8 #18 0.000 C9 #19 0.000 C10 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.230 S2 #2 -0.141 C1 #3 0.641 N1 #4 -0.550 N2 #5 -0.696 C2 #6 0.476 C3 #7 1.020 F1 #8 -0.340 F2 #9 -0.340 F3 #10 -0.340 C4 #11 1.020 F4 #12 -0.340 F5 #13 -0.340 F6 #14 -0.340 C5 #15 0.100 C6 #16 -0.150 C7 #17 -0.150 C8 #18 -0.150 C9 #19 -0.150 C10 #20 -0.150 H1 #21 0.400 H2 #22 0.150 H3 #23 0.150 H4 #24 0.150 H5 #25 0.150 H6 #26 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 74.07651 Bond Stretching 3.34076 Angle Bending 10.80691 Out-of-Plane Bending -0.38097 Stretch-Bend 0.09325 Bond Torsion Rotatable Bonds 19.47247 Ring Bonds 0.30718 Total Torsion 19.77965 Nonbonded vdW Repulsion 48.09687 vdW Attraction -27.95504 Net vdW 20.14183 Electrostatic 20.29508 RMS gradient = 2.80E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 S2 #2 15 15 0 2.031 2.050 -0.019 0.070 2.531 S1 #1 C2 #6 15 1 0 1.843 1.805 0.038 0.281 2.893 S2 #2 C1 #3 15 3 0 1.768 1.748 0.020 0.095 3.536 C1 #3 N1 #4 3 40 0 1.369 1.370 -0.001 0.000 6.110 C1 #3 N2 #5 3 9 0 1.298 1.290 0.008 0.041 10.077 N1 #4 C5 #15 40 37 0 1.416 1.398 0.018 0.139 6.168 N1 #4 H1 #21 40 28 0 1.017 1.018 -0.001 0.000 6.576 N2 #5 C2 #6 9 1 0 1.517 1.458 0.059 1.051 4.763 C2 #6 C3 #7 1 1 0 1.532 1.508 0.024 0.174 4.258 C2 #6 C4 #11 1 1 0 1.530 1.508 0.022 0.138 4.258 C3 #7 F1 #8 1 11 0 1.352 1.360 -0.008 0.028 6.011 C3 #7 F2 #9 1 11 0 1.361 1.360 0.001 0.000 6.011 C3 #7 F3 #10 1 11 0 1.354 1.360 -0.006 0.018 6.011 C4 #11 F4 #12 1 11 0 1.353 1.360 -0.007 0.022 6.011 C4 #11 F5 #13 1 11 0 1.359 1.360 -0.001 0.000 6.011 C4 #11 F6 #14 1 11 0 1.354 1.360 -0.006 0.016 6.011 C5 #15 C6 #16 37 37 0 1.402 1.374 0.028 0.296 5.573 C5 #15 C10 #20 37 37 0 1.401 1.374 0.027 0.272 5.573 C6 #16 C7 #17 37 37 0 1.397 1.374 0.023 0.196 5.573 C6 #16 H2 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #17 C8 #18 37 37 0 1.392 1.374 0.018 0.129 5.573 C7 #17 H3 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #18 C9 #19 37 37 0 1.393 1.374 0.019 0.138 5.573 C8 #18 H4 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #19 C10 #20 37 37 0 1.398 1.374 0.024 0.215 5.573 C9 #19 H5 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #20 H6 #26 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 3.3408 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 S1 #1 C2 15 15 1 0 93.596 100.316 -6.720 1.427 1.377 S1 S2 #2 C1 15 15 3 0 95.279 99.399 -4.120 0.537 1.403 S2 C1 #3 N1 15 3 40 0 118.719 117.388 1.331 0.041 1.066 S2 C1 #3 N2 15 3 9 0 120.844 119.679 1.165 0.031 1.036 N1 C1 #3 N2 40 3 9 0 120.345 128.078 -7.733 1.166 0.844 C1 N1 #4 C5 3 40 37 0 124.839 116.655 8.184 1.462 1.056 C1 N1 #4 H1 3 40 28 0 110.452 114.808 -4.356 0.300 0.700 C5 N1 #4 H1 37 40 28 0 108.458 110.288 -1.830 0.049 0.662 C1 N2 #5 C2 3 9 1 0 114.041 106.409 7.632 1.061 0.878 S1 C2 #6 N2 15 1 9 0 111.611 117.465 -5.854 0.801 1.024 S1 C2 #6 C3 15 1 1 0 109.981 107.397 2.584 0.107 0.743 S1 C2 #6 C4 15 1 1 0 109.402 107.397 2.005 0.065 0.743 N2 C2 #6 C3 9 1 1 0 110.291 108.194 2.097 0.108 1.136 N2 C2 #6 C4 9 1 1 0 110.499 108.194 2.305 0.130 1.136 C3 C2 #6 C4 1 1 1 0 104.841 109.608 -4.767 0.438 0.851 C2 C3 #7 F1 1 1 11 0 113.146 108.313 4.833 0.606 1.225 C2 C3 #7 F2 1 1 11 0 111.033 108.313 2.720 0.195 1.225 C2 C3 #7 F3 1 1 11 0 112.486 108.313 4.173 0.454 1.225 F1 C3 #7 F2 11 1 11 0 106.605 106.081 0.524 0.010 1.638 F1 C3 #7 F3 11 1 11 0 107.079 106.081 0.998 0.035 1.638 F2 C3 #7 F3 11 1 11 0 106.048 106.081 -0.033 0.000 1.638 C2 C4 #11 F4 1 1 11 0 112.980 108.313 4.667 0.566 1.225 C2 C4 #11 F5 1 1 11 0 111.213 108.313 2.900 0.221 1.225 C2 C4 #11 F6 1 1 11 0 112.458 108.313 4.145 0.448 1.225 F4 C4 #11 F5 11 1 11 0 106.584 106.081 0.503 0.009 1.638 F4 C4 #11 F6 11 1 11 0 106.942 106.081 0.861 0.026 1.638 F5 C4 #11 F6 11 1 11 0 106.231 106.081 0.150 0.001 1.638 N1 C5 #15 C6 40 37 37 0 118.184 121.633 -3.449 0.279 1.045 N1 C5 #15 C10 40 37 37 0 123.108 121.633 1.475 0.049 1.045 C6 C5 #15 C10 37 37 37 0 118.522 119.977 -1.455 0.031 0.669 C5 C6 #16 C7 37 37 37 0 120.864 119.977 0.887 0.011 0.669 C5 C6 #16 H2 37 37 5 0 120.094 120.571 -0.477 0.003 0.563 C7 C6 #16 H2 37 37 5 0 119.034 120.571 -1.537 0.029 0.563 C6 C7 #17 C8 37 37 37 0 119.962 119.977 -0.015 0.000 0.669 C6 C7 #17 H3 37 37 5 0 119.996 120.571 -0.575 0.004 0.563 C8 C7 #17 H3 37 37 5 0 120.043 120.571 -0.528 0.003 0.563 C7 C8 #18 C9 37 37 37 0 119.829 119.977 -0.148 0.000 0.669 C7 C8 #18 H4 37 37 5 0 120.103 120.571 -0.468 0.003 0.563 C9 C8 #18 H4 37 37 5 0 120.067 120.571 -0.504 0.003 0.563 C8 C9 #19 C10 37 37 37 0 120.166 119.977 0.189 0.001 0.669 C8 C9 #19 H5 37 37 5 0 119.950 120.571 -0.621 0.005 0.563 C10 C9 #19 H5 37 37 5 0 119.882 120.571 -0.689 0.006 0.563 C5 C10 #20 C9 37 37 37 0 120.619 119.977 0.642 0.006 0.669 C5 C10 #20 H6 37 37 5 0 121.212 120.571 0.641 0.005 0.563 C9 C10 #20 H6 37 37 5 0 118.164 120.571 -2.407 0.073 0.563 TOTAL ANGLE STRAIN ENERGY = 10.8069 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 S1 #1 C2 15 15 1 0 93.596 -6.720 -0.019 0.077 0.238 C2 S1 #1 S2 1 15 15 0 93.596 -6.720 0.038 -0.008 0.012 S1 S2 #2 C1 15 15 3 0 95.279 -4.120 -0.019 0.050 0.250 C1 S2 #2 S1 3 15 15 0 95.279 -4.120 0.020 -0.051 0.250 S2 C1 #3 N1 15 3 40 0 118.719 1.331 0.020 0.033 0.500 N1 C1 #3 S2 40 3 15 0 118.719 1.331 -0.001 -0.001 0.300 S2 C1 #3 N2 15 3 9 0 120.844 1.165 0.020 0.029 0.500 N2 C1 #3 S2 9 3 15 0 120.844 1.165 0.008 0.007 0.300 N1 C1 #3 N2 40 3 9 0 120.345 -7.733 -0.001 0.005 0.260 N2 C1 #3 N1 9 3 40 0 120.345 -7.733 0.008 -0.100 0.680 C1 N1 #4 C5 3 40 37 0 124.839 8.184 -0.001 -0.006 0.300 C5 N1 #4 C1 37 40 3 0 124.839 8.184 0.018 0.111 0.300 C1 N1 #4 H1 3 40 28 0 110.452 -4.356 -0.001 0.003 0.228 H1 N1 #4 C1 28 40 3 0 110.452 -4.356 -0.001 0.001 0.104 C5 N1 #4 H1 37 40 28 0 108.458 -1.830 0.018 -0.035 0.423 H1 N1 #4 C5 28 40 37 0 108.458 -1.830 -0.001 0.001 0.186 C1 N2 #5 C2 3 9 1 0 114.041 7.632 0.008 0.085 0.580 C2 N2 #5 C1 1 9 3 0 114.041 7.632 0.059 0.367 0.326 S1 C2 #6 N2 15 1 9 0 111.611 -5.854 0.038 -0.280 0.500 N2 C2 #6 S1 9 1 15 0 111.611 -5.854 0.059 -0.259 0.300 S1 C2 #6 C3 15 1 1 0 109.981 2.584 0.038 0.054 0.217 C3 C2 #6 S1 1 1 15 0 109.981 2.584 0.024 0.022 0.139 S1 C2 #6 C4 15 1 1 0 109.402 2.005 0.038 0.042 0.217 C4 C2 #6 S1 1 1 15 0 109.402 2.005 0.022 0.015 0.139 N2 C2 #6 C3 9 1 1 0 110.291 2.097 0.059 0.093 0.300 C3 C2 #6 N2 1 1 9 0 110.291 2.097 0.024 0.039 0.300 N2 C2 #6 C4 9 1 1 0 110.499 2.305 0.059 0.102 0.300 C4 C2 #6 N2 1 1 9 0 110.499 2.305 0.022 0.038 0.300 C3 C2 #6 C4 1 1 1 0 104.841 -4.767 0.024 -0.060 0.206 C4 C2 #6 C3 1 1 1 0 104.841 -4.767 0.022 -0.053 0.206 C2 C3 #7 F1 1 1 11 0 113.146 4.833 0.024 0.062 0.209 F1 C3 #7 C2 11 1 1 0 113.146 4.833 -0.008 -0.062 0.633 C2 C3 #7 F2 1 1 11 0 111.033 2.720 0.024 0.035 0.209 F2 C3 #7 C2 11 1 1 0 111.033 2.720 0.001 0.002 0.633 C2 C3 #7 F3 1 1 11 0 112.486 4.173 0.024 0.053 0.209 F3 C3 #7 C2 11 1 1 0 112.486 4.173 -0.006 -0.043 0.633 F1 C3 #7 F2 11 1 11 0 106.605 0.524 -0.008 -0.006 0.586 F2 C3 #7 F1 11 1 11 0 106.605 0.524 0.001 0.000 0.586 F1 C3 #7 F3 11 1 11 0 107.079 0.998 -0.008 -0.012 0.586 F3 C3 #7 F1 11 1 11 0 107.079 0.998 -0.006 -0.010 0.586 F2 C3 #7 F3 11 1 11 0 106.048 -0.033 0.001 0.000 0.586 F3 C3 #7 F2 11 1 11 0 106.048 -0.033 -0.006 0.000 0.586 C2 C4 #11 F4 1 1 11 0 112.980 4.667 0.022 0.053 0.209 F4 C4 #11 C2 11 1 1 0 112.980 4.667 -0.007 -0.053 0.633 C2 C4 #11 F5 1 1 11 0 111.213 2.900 0.022 0.033 0.209 F5 C4 #11 C2 11 1 1 0 111.213 2.900 -0.001 -0.004 0.633 C2 C4 #11 F6 1 1 11 0 112.458 4.145 0.022 0.047 0.209 F6 C4 #11 C2 11 1 1 0 112.458 4.145 -0.006 -0.040 0.633 F4 C4 #11 F5 11 1 11 0 106.584 0.503 -0.007 -0.005 0.586 F5 C4 #11 F4 11 1 11 0 106.584 0.503 -0.001 -0.001 0.586 F4 C4 #11 F6 11 1 11 0 106.942 0.861 -0.007 -0.009 0.586 F6 C4 #11 F4 11 1 11 0 106.942 0.861 -0.006 -0.008 0.586 F5 C4 #11 F6 11 1 11 0 106.231 0.150 -0.001 0.000 0.586 F6 C4 #11 F5 11 1 11 0 106.231 0.150 -0.006 -0.001 0.586 N1 C5 #15 C6 40 37 37 0 118.184 -3.449 0.018 -0.141 0.901 C6 C5 #15 N1 37 37 40 0 118.184 -3.449 0.028 -0.104 0.429 N1 C5 #15 C10 40 37 37 0 123.108 1.475 0.018 0.060 0.901 C10 C5 #15 N1 37 37 40 0 123.108 1.475 0.027 0.043 0.429 C6 C5 #15 C10 37 37 37 0 118.522 -1.455 0.028 0.042 -0.411 C10 C5 #15 C6 37 37 37 0 118.522 -1.455 0.027 0.040 -0.411 C5 C6 #16 C7 37 37 37 0 120.864 0.887 0.028 -0.026 -0.411 C7 C6 #16 C5 37 37 37 0 120.864 0.887 0.023 -0.021 -0.411 C5 C6 #16 H2 37 37 5 0 120.094 -0.477 0.028 -0.008 0.250 H2 C6 #16 C5 5 37 37 0 120.094 -0.477 0.004 -0.001 0.279 C7 C6 #16 H2 37 37 5 0 119.034 -1.537 0.023 -0.022 0.250 H2 C6 #16 C7 5 37 37 0 119.034 -1.537 0.004 -0.004 0.279 C6 C7 #17 C8 37 37 37 0 119.962 -0.015 0.023 0.000 -0.411 C8 C7 #17 C6 37 37 37 0 119.962 -0.015 0.018 0.000 -0.411 C6 C7 #17 H3 37 37 5 0 119.996 -0.575 0.023 -0.008 0.250 H3 C7 #17 C6 5 37 37 0 119.996 -0.575 0.003 -0.001 0.279 C8 C7 #17 H3 37 37 5 0 120.043 -0.528 0.018 -0.006 0.250 H3 C7 #17 C8 5 37 37 0 120.043 -0.528 0.003 -0.001 0.279 C7 C8 #18 C9 37 37 37 0 119.829 -0.148 0.018 0.003 -0.411 C9 C8 #18 C7 37 37 37 0 119.829 -0.148 0.019 0.003 -0.411 C7 C8 #18 H4 37 37 5 0 120.103 -0.468 0.018 -0.005 0.250 H4 C8 #18 C7 5 37 37 0 120.103 -0.468 0.003 -0.001 0.279 C9 C8 #18 H4 37 37 5 0 120.067 -0.504 0.019 -0.006 0.250 H4 C8 #18 C9 5 37 37 0 120.067 -0.504 0.003 -0.001 0.279 C8 C9 #19 C10 37 37 37 0 120.166 0.189 0.019 -0.004 -0.411 C10 C9 #19 C8 37 37 37 0 120.166 0.189 0.024 -0.005 -0.411 C8 C9 #19 H5 37 37 5 0 119.950 -0.621 0.019 -0.007 0.250 H5 C9 #19 C8 5 37 37 0 119.950 -0.621 0.003 -0.001 0.279 C10 C9 #19 H5 37 37 5 0 119.882 -0.689 0.024 -0.010 0.250 H5 C9 #19 C10 5 37 37 0 119.882 -0.689 0.003 -0.002 0.279 C5 C10 #20 C9 37 37 37 0 120.619 0.642 0.027 -0.018 -0.411 C9 C10 #20 C5 37 37 37 0 120.619 0.642 0.024 -0.016 -0.411 C5 C10 #20 H6 37 37 5 0 121.212 0.641 0.027 0.011 0.250 H6 C10 #20 C5 5 37 37 0 121.212 0.641 0.003 0.001 0.279 C9 C10 #20 H6 37 37 5 0 118.164 -2.407 0.024 -0.036 0.250 H6 C10 #20 C9 5 37 37 0 118.164 -2.407 0.003 -0.005 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0933 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S2 C1 N1 N2 #5 15 3 40 9 2.964 0.025 0.130 S2 C1 N2 N1 #4 15 3 9 40 -3.027 0.026 0.130 N1 C1 N2 S2 #2 40 3 9 15 3.012 0.026 0.130 C1 N1 C5 H1 #21 3 40 37 28 -43.987 -0.212 -0.005 C1 N1 H1 C5 #15 3 40 28 37 37.471 -0.154 -0.005 C5 N1 H1 C1 #3 37 40 28 3 -36.936 -0.150 -0.005 N1 C5 C6 C10 #20 40 37 37 37 4.223 0.018 0.046 N1 C5 C10 C6 #16 40 37 37 37 -4.445 0.020 0.046 C6 C5 C10 N1 #4 37 37 37 40 4.237 0.018 0.046 C5 C6 C7 H2 #22 37 37 37 5 0.899 0.000 0.015 C5 C6 H2 C7 #17 37 37 5 37 -0.891 0.000 0.015 C7 C6 H2 C5 #15 37 37 5 37 0.882 0.000 0.015 C6 C7 C8 H3 #23 37 37 37 5 0.000 0.000 0.015 C6 C7 H3 C8 #18 37 37 5 37 0.000 0.000 0.015 C8 C7 H3 C6 #16 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H4 #24 37 37 37 5 -0.329 0.000 0.015 C7 C8 H4 C9 #19 37 37 5 37 0.330 0.000 0.015 C9 C8 H4 C7 #17 37 37 5 37 -0.330 0.000 0.015 C8 C9 C10 H5 #25 37 37 37 5 -0.354 0.000 0.015 C8 C9 H5 C10 #20 37 37 5 37 0.353 0.000 0.015 C10 C9 H5 C8 #18 37 37 5 37 -0.353 0.000 0.015 C5 C10 C9 H6 #26 37 37 37 5 0.739 0.000 0.015 C5 C10 H6 C9 #19 37 37 5 37 -0.744 0.000 0.015 C9 C10 H6 C5 #15 37 37 5 37 0.722 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3810 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 S2 #2 C1 #3 N1 15 15 3 40 0 166.524 0.077 0.000 1.423 0.000 S1 S2 #2 C1 #3 N2 15 15 3 9 0 -10.024 0.043 0.000 1.423 0.000 S1 C2 #6 N2 #5 C1 15 1 9 3 5 18.450 0.000 0.000 0.000 0.000 S1 C2 #6 C3 #7 F1 15 1 1 11 0 56.351 0.003 0.000 0.000 0.300 S1 C2 #6 C3 #7 F2 15 1 1 11 0 -63.474 0.002 0.000 0.000 0.300 S1 C2 #6 C3 #7 F3 15 1 1 11 0 177.859 0.001 0.000 0.000 0.300 S1 C2 #6 C4 #11 F4 15 1 1 11 0 -57.923 0.001 0.000 0.000 0.300 S1 C2 #6 C4 #11 F5 15 1 1 11 0 61.889 0.001 0.000 0.000 0.300 S1 C2 #6 C4 #11 F6 15 1 1 11 0 -179.107 0.000 0.000 0.000 0.300 S2 S1 #1 C2 #6 N2 15 15 1 9 5 -21.116 0.243 0.000 0.000 0.336 S2 S1 #1 C2 #6 C3 15 15 1 1 0 101.632 0.072 -1.438 0.263 0.501 S2 S1 #1 C2 #6 C4 15 15 1 1 0 -143.723 0.284 -1.438 0.263 0.501 S2 C1 #3 N1 #4 C5 15 3 40 37 0 53.104 2.494 0.000 3.900 0.000 S2 C1 #3 N1 #4 H1 15 3 40 28 0 -174.731 0.033 0.000 3.900 0.000 S2 C1 #3 N2 #5 C2 15 3 9 1 5 -4.063 0.060 0.000 12.000 0.000 C1 S2 #2 S1 #1 C2 3 15 15 1 5 15.972 -0.606 0.000 -8.000 0.000 C1 N1 #4 C5 #15 C6 3 40 37 37 0 -159.126 0.508 0.000 4.000 0.000 C1 N1 #4 C5 #15 C10 3 40 37 37 0 25.918 0.764 0.000 4.000 0.000 C1 N2 #5 C2 #6 C3 3 9 1 1 0 -104.120 0.000 0.000 0.000 0.000 C1 N2 #5 C2 #6 C4 3 9 1 1 0 140.427 0.000 0.000 0.000 0.000 N1 C1 #3 N2 #5 C2 40 3 9 1 0 179.445 0.002 -0.758 18.216 -0.188 N1 C5 #15 C6 #16 C7 40 37 37 37 0 -177.394 0.014 0.000 7.000 0.000 N1 C5 #15 C6 #16 H2 40 37 37 5 0 3.645 0.028 0.000 7.000 0.000 N1 C5 #15 C10 #20 C9 40 37 37 37 0 177.111 0.018 0.000 7.000 0.000 N1 C5 #15 C10 #20 H6 40 37 37 5 0 -2.024 0.009 0.000 7.000 0.000 N2 C1 #3 N1 #4 C5 9 3 40 37 0 -130.331 2.266 0.000 3.900 0.000 N2 C1 #3 N1 #4 H1 9 3 40 28 0 1.834 1.084 1.496 4.369 -0.417 N2 C2 #6 C3 #7 F1 9 1 1 11 0 179.873 0.000 0.000 0.000 0.300 N2 C2 #6 C3 #7 F2 9 1 1 11 0 60.048 0.000 0.000 0.000 0.300 N2 C2 #6 C3 #7 F3 9 1 1 11 0 -58.619 0.000 0.000 0.000 0.300 N2 C2 #6 C4 #11 F4 9 1 1 11 0 178.809 0.000 0.000 0.000 0.300 N2 C2 #6 C4 #11 F5 9 1 1 11 0 -61.379 0.000 0.000 0.000 0.300 N2 C2 #6 C4 #11 F6 9 1 1 11 0 57.625 0.001 0.000 0.000 0.300 C3 C2 #6 C4 #11 F4 1 1 1 11 0 59.989 0.941 0.593 0.662 1.120 C3 C2 #6 C4 #11 F5 1 1 1 11 0 179.800 0.000 0.593 0.662 1.120 C3 C2 #6 C4 #11 F6 1 1 1 11 0 -61.196 0.949 0.593 0.662 1.120 F1 C3 #7 C2 #6 C4 11 1 1 1 0 -61.166 0.949 0.593 0.662 1.120 F2 C3 #7 C2 #6 C4 11 1 1 1 0 179.009 0.001 0.593 0.662 1.120 F3 C3 #7 C2 #6 C4 11 1 1 1 0 60.342 0.943 0.593 0.662 1.120 C5 C6 #16 C7 #17 C8 37 37 37 37 0 0.948 0.002 0.000 7.000 0.000 C5 C6 #16 C7 #17 H3 37 37 37 5 0 -179.055 0.002 0.000 7.000 0.000 C5 C10 #20 C9 #19 C8 37 37 37 37 0 -0.896 0.002 0.000 7.000 0.000 C5 C10 #20 C9 #19 H5 37 37 37 5 0 179.512 0.001 0.000 7.000 0.000 C6 C5 #15 N1 #4 H1 37 37 40 28 0 67.941 2.892 0.715 2.628 3.355 C6 C5 #15 C10 #20 C9 37 37 37 37 0 2.171 0.010 0.000 7.000 0.000 C6 C5 #15 C10 #20 H6 37 37 37 5 0 -176.964 0.020 0.000 7.000 0.000 C6 C7 #17 C8 #18 C9 37 37 37 37 0 0.377 0.000 0.000 7.000 0.000 C6 C7 #17 C8 #18 H4 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C7 C6 #16 C5 #15 C10 37 37 37 37 0 -2.202 0.010 0.000 7.000 0.000 C7 C8 #18 C9 #19 C10 37 37 37 37 0 -0.402 0.000 0.000 7.000 0.000 C7 C8 #18 C9 #19 H5 37 37 37 5 0 179.190 0.001 0.000 7.000 0.000 C8 C7 #17 C6 #16 H2 37 37 37 5 0 179.920 0.000 0.000 7.000 0.000 C8 C9 #19 C10 #20 H6 37 37 37 5 0 178.265 0.006 0.000 7.000 0.000 C9 C8 #18 C7 #17 H3 37 37 37 5 0 -179.620 0.000 0.000 7.000 0.000 C10 C5 #15 N1 #4 H1 37 37 40 28 0 -107.015 5.638 0.715 2.628 3.355 C10 C5 #15 C6 #16 H2 37 37 37 5 0 178.837 0.003 0.000 7.000 0.000 C10 C9 #19 C8 #18 H4 37 37 37 5 0 179.978 0.000 0.000 7.000 0.000 H2 C6 #16 C7 #17 H3 5 37 37 5 0 -0.083 0.000 0.000 7.000 0.000 H3 C7 #17 C8 #18 H4 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H4 C8 #18 C9 #19 H5 5 37 37 5 0 -0.430 0.000 0.000 7.000 0.000 H5 C9 #19 C10 #20 H6 5 37 37 5 0 -1.327 0.004 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 19.7797 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 59.909 20.142 48.097 -27.955 20.295 19.472 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 S1 #1 4.132 -0.130 0.143 -0.273 7.533 4.162 0.130 C2 #6 N1 #4 3.658 -0.053 0.164 -0.217 -17.582 3.914 0.070 C3 #7 S2 #2 3.685 0.029 0.611 -0.582 -9.590 4.180 0.128 C3 #7 C1 #3 3.308 0.170 0.608 -0.437 48.497 3.961 0.068 C3 #7 N1 #4 4.501 -0.045 0.011 -0.056 -40.936 3.914 0.070 F1 #8 S1 #1 3.068 0.715 1.515 -0.800 6.246 3.933 0.080 F1 #8 S2 #2 4.462 -0.054 0.015 -0.070 3.528 3.933 0.080 F1 #8 N2 #5 3.717 -0.052 0.026 -0.078 15.647 3.494 0.058 F2 #9 S1 #1 3.110 0.578 1.311 -0.734 6.163 3.933 0.080 F2 #9 S2 #2 3.392 0.075 0.494 -0.419 4.625 3.933 0.080 F2 #9 C1 #3 3.227 0.003 0.223 -0.220 -22.087 3.638 0.050 F2 #9 N2 #5 2.884 0.191 0.597 -0.407 20.087 3.494 0.058 F3 #10 S1 #1 4.009 -0.079 0.063 -0.141 4.798 3.933 0.080 F3 #10 C1 #3 3.932 -0.042 0.018 -0.061 -18.175 3.638 0.050 F3 #10 N2 #5 2.893 0.178 0.577 -0.398 20.024 3.494 0.058 C4 #11 S2 #2 4.129 -0.128 0.150 -0.278 -8.571 4.180 0.128 C4 #11 C1 #3 3.569 -0.019 0.249 -0.267 44.997 3.961 0.068 C4 #11 F1 #8 2.826 0.425 0.925 -0.500 -30.027 3.604 0.052 C4 #11 F2 #9 3.657 -0.051 0.043 -0.094 -23.299 3.604 0.052 C4 #11 F3 #10 2.808 0.471 0.993 -0.522 -30.225 3.604 0.052 F4 #12 S1 #1 3.066 0.721 1.525 -0.804 6.249 3.933 0.080 F4 #12 N2 #5 3.716 -0.052 0.026 -0.078 15.649 3.494 0.058 F4 #12 C3 #7 2.811 0.462 0.979 -0.517 -30.185 3.604 0.052 F4 #12 F1 #8 2.521 0.161 0.649 -0.488 14.931 2.992 0.080 F4 #12 F3 #10 3.306 -0.061 0.022 -0.083 11.438 2.992 0.080 F5 #13 S1 #1 3.080 0.673 1.454 -0.781 6.222 3.933 0.080 F5 #13 S2 #2 4.279 -0.065 0.027 -0.092 3.678 3.933 0.080 F5 #13 C1 #3 3.744 -0.049 0.035 -0.083 -19.075 3.638 0.050 F5 #13 N2 #5 2.901 0.168 0.560 -0.392 19.972 3.494 0.058 F5 #13 C3 #7 3.658 -0.051 0.043 -0.094 -23.293 3.604 0.052 F6 #14 S1 #1 4.001 -0.079 0.064 -0.143 4.808 3.933 0.080 F6 #14 N2 #5 2.886 0.189 0.594 -0.405 20.077 3.494 0.058 F6 #14 C3 #7 2.815 0.453 0.966 -0.513 -30.147 3.604 0.052 F6 #14 F1 #8 3.339 -0.059 0.019 -0.078 11.327 2.992 0.080 F6 #14 F3 #10 2.502 0.195 0.708 -0.513 15.043 2.992 0.080 C5 #15 S1 #1 5.041 -0.076 0.016 -0.092 -1.500 4.286 0.134 C5 #15 S2 #2 3.280 1.585 3.099 -1.515 -1.055 4.286 0.134 C5 #15 N2 #5 3.510 0.031 0.350 -0.319 -4.870 4.015 0.066 C6 #16 S2 #2 4.428 -0.128 0.088 -0.216 1.569 4.286 0.134 C6 #16 C1 #3 3.683 -0.016 0.251 -0.267 -6.415 4.095 0.067 C7 #17 N1 #4 3.708 -0.035 0.208 -0.243 5.467 4.055 0.068 C8 #18 N1 #4 4.225 -0.064 0.040 -0.104 6.408 4.055 0.068 C8 #18 C5 #15 2.811 3.740 5.525 -1.785 -1.306 4.193 0.068 C9 #19 S2 #2 4.660 -0.109 0.045 -0.154 1.491 4.286 0.134 C9 #19 C1 #3 4.394 -0.057 0.027 -0.084 -7.184 4.095 0.067 C9 #19 N1 #4 3.746 -0.044 0.184 -0.228 5.413 4.055 0.068 C9 #19 C6 #16 2.783 4.131 6.035 -1.904 1.978 4.193 0.068 C10 #20 S1 #1 5.176 -0.066 0.011 -0.077 2.192 4.286 0.134 C10 #20 S2 #2 3.458 0.681 1.758 -1.076 2.002 4.286 0.134 C10 #20 C1 #3 3.008 1.358 2.343 -0.985 -7.831 4.095 0.067 C10 #20 N2 #5 3.952 -0.066 0.081 -0.147 8.663 4.015 0.066 C10 #20 F2 #9 4.240 -0.033 0.011 -0.043 3.948 3.797 0.045 C10 #20 C7 #17 2.788 4.057 5.939 -1.882 1.975 4.193 0.068 H1 #21 N2 #5 2.386 -0.013 0.043 -0.056 -28.463 2.561 0.018 H1 #21 C6 #16 2.706 0.206 0.483 -0.277 -5.422 3.403 0.031 H1 #21 C10 #20 3.039 -0.003 0.128 -0.131 -4.837 3.403 0.031 H2 #22 N1 #4 2.635 0.555 0.974 -0.419 -7.653 3.563 0.030 H2 #22 C8 #18 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H2 #22 C9 #19 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H2 #22 C10 #20 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H2 #22 H1 #21 2.737 -0.021 0.027 -0.048 7.149 2.792 0.021 H3 #23 C5 #15 3.416 -0.007 0.091 -0.097 1.078 3.793 0.025 H3 #23 C9 #19 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H3 #23 C10 #20 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H3 #23 H2 #22 2.468 0.061 0.204 -0.144 2.226 2.970 0.022 H4 #24 C5 #15 3.898 -0.024 0.017 -0.041 1.262 3.793 0.025 H4 #24 C6 #16 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #24 C10 #20 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H4 #24 H3 #23 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H5 #25 C5 #15 3.414 -0.006 0.091 -0.098 1.079 3.793 0.025 H5 #25 C6 #16 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H5 #25 C7 #17 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H5 #25 H4 #24 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H6 #26 S2 #2 3.113 0.311 0.715 -0.403 -2.221 3.929 0.044 H6 #26 C1 #3 2.780 0.326 0.637 -0.311 11.283 3.633 0.027 H6 #26 N1 #4 2.750 0.312 0.631 -0.319 -7.339 3.563 0.030 H6 #26 N2 #5 3.533 -0.031 0.027 -0.057 -9.676 3.489 0.031 H6 #26 F2 #9 3.230 -0.033 0.014 -0.047 -5.163 2.981 0.040 H6 #26 C6 #16 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H6 #26 C7 #17 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H6 #26 C8 #18 3.390 -0.003 0.099 -0.102 -1.629 3.793 0.025 H6 #26 H5 #25 2.453 0.070 0.219 -0.150 2.239 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1H-PYRAZOLO(3,4-C)PYRIDINE HYDROCHLORIDE MONOHYDRATE 981051420 New Structure Name/Conformational Index: SEYVUN RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 4 5 EXOCYCLIC MULT BOND 9 8 SUBRING 1 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N2 #2 N5A C1 #3 C5B C2 #4 C5B C3 #5 CB C4 #6 CB N3 #7 NPD+ C5 #8 CB C6 #9 C5A H1 #10 HPYL H2 #11 HC H3 #12 HC H4 #13 HC H5 #14 HPD+ H6 #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N2 #2 65 C1 #3 64 C2 #4 64 C3 #5 37 C4 #6 37 N3 #7 58 C5 #8 37 C6 #9 63 H1 #10 23 H2 #11 5 H3 #12 5 H4 #13 5 H5 #14 36 H6 #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 1.000 C5 #8 0.000 C6 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.300 N2 #2 -0.707 C1 #3 0.139 C2 #4 0.000 C3 #5 -0.150 C4 #6 0.211 N3 #7 -0.179 C5 #8 0.211 C6 #9 -0.152 H1 #10 0.270 H2 #11 0.150 H3 #12 0.150 H4 #13 0.150 H5 #14 0.457 H6 #15 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 43.93075 Bond Stretching 0.74666 Angle Bending 2.25555 Out-of-Plane Bending 0.00000 Stretch-Bend 0.14505 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 22.49084 vdW Attraction -10.51065 Net vdW 11.98019 Electrostatic 28.80330 RMS gradient = 2.95E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 39 65 0 1.340 1.339 0.001 0.000 5.513 N1 #1 C6 #9 39 63 0 1.372 1.364 0.008 0.028 6.301 N1 #1 H1 #10 39 23 0 1.016 1.012 0.004 0.010 7.112 N2 #2 C1 #3 65 64 0 1.333 1.335 -0.002 0.002 8.258 C1 #3 C2 #4 64 64 0 1.411 1.418 -0.007 0.015 4.313 C1 #3 H2 #11 64 5 0 1.084 1.080 0.004 0.006 5.506 C2 #4 C3 #5 64 37 0 1.400 1.379 0.021 0.189 6.161 C2 #4 C6 #9 64 63 0 1.391 1.377 0.014 0.095 7.118 C3 #5 C4 #6 37 37 0 1.391 1.374 0.017 0.111 5.573 C3 #5 H3 #12 37 5 0 1.087 1.084 0.003 0.003 5.306 C4 #6 N3 #7 37 58 0 1.342 1.326 0.016 0.126 7.432 C4 #6 H4 #13 37 5 0 1.086 1.084 0.002 0.001 5.306 N3 #7 C5 #8 58 37 0 1.340 1.326 0.014 0.104 7.432 N3 #7 H5 #14 58 36 0 1.022 1.019 0.003 0.005 6.610 C5 #8 C6 #9 37 63 0 1.383 1.372 0.011 0.050 6.095 C5 #8 H6 #15 37 5 0 1.084 1.084 0.000 0.000 5.306 TOTAL BOND STRAIN ENERGY = 0.7467 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 65 39 63 0 113.437 112.087 1.350 0.051 1.284 N2 N1 #1 H1 65 39 23 0 117.570 118.352 -0.782 0.010 0.752 C6 N1 #1 H1 63 39 23 0 128.993 127.770 1.223 0.018 0.551 N1 N2 #2 C1 39 65 64 0 104.355 101.550 2.805 0.294 1.738 N2 C1 #3 C2 65 64 64 0 112.199 113.570 -1.371 0.038 0.916 N2 C1 #3 H2 65 64 5 0 118.895 118.412 0.483 0.003 0.664 C2 C1 #3 H2 64 64 5 0 128.906 127.405 1.501 0.027 0.546 C1 C2 #4 C3 64 64 37 0 136.380 136.087 0.293 0.002 0.854 C1 C2 #4 C6 64 64 63 0 104.553 108.239 -3.686 0.265 0.866 C3 C2 #4 C6 37 64 63 0 119.067 117.966 1.101 0.024 0.906 C2 C3 #5 C4 64 37 37 0 117.235 112.567 4.668 0.195 0.423 C2 C3 #5 H3 64 37 5 0 121.509 121.446 0.063 0.000 0.523 C4 C3 #5 H3 37 37 5 0 121.256 120.571 0.685 0.006 0.563 C3 C4 #6 N3 37 37 58 0 120.917 120.052 0.865 0.017 1.014 C3 C4 #6 H4 37 37 5 0 122.444 120.571 1.873 0.043 0.563 N3 C4 #6 H4 58 37 5 0 116.639 113.316 3.323 0.165 0.699 C4 N3 #7 C5 37 58 37 0 124.055 122.710 1.345 0.039 0.996 C4 N3 #7 H5 37 58 36 0 117.887 118.713 -0.826 0.010 0.650 C5 N3 #7 H5 37 58 36 0 118.058 118.713 -0.655 0.006 0.650 N3 C5 #8 C6 58 37 63 0 116.548 112.628 3.920 0.377 1.152 N3 C5 #8 H6 58 37 5 0 118.354 113.316 5.038 0.375 0.699 C6 C5 #8 H6 63 37 5 0 125.098 121.238 3.860 0.223 0.702 N1 C6 #9 C2 39 63 64 0 105.457 107.255 -1.798 0.058 0.813 N1 C6 #9 C5 39 63 37 0 132.365 132.046 0.319 0.002 1.011 C2 C6 #9 C5 64 63 37 0 122.178 122.881 -0.703 0.007 0.679 TOTAL ANGLE STRAIN ENERGY = 2.2556 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C6 65 39 63 0 113.437 1.350 0.001 0.001 0.506 C6 N1 #1 N2 63 39 65 0 113.437 1.350 0.008 0.020 0.741 N2 N1 #1 H1 65 39 23 0 117.570 -0.782 0.001 0.000 0.281 H1 N1 #1 N2 23 39 65 0 117.570 -0.782 0.004 0.001 -0.122 C6 N1 #1 H1 63 39 23 0 128.993 1.223 0.008 0.010 0.422 H1 N1 #1 C6 23 39 63 0 128.993 1.223 0.004 -0.002 -0.131 N1 N2 #2 C1 39 65 64 0 104.355 2.805 0.001 0.003 0.528 C1 N2 #2 N1 64 65 39 0 104.355 2.805 -0.002 -0.008 0.644 N2 C1 #3 C2 65 64 64 0 112.199 -1.371 -0.002 0.002 0.403 C2 C1 #3 N2 64 64 65 0 112.199 -1.371 -0.007 0.002 0.079 N2 C1 #3 H2 65 64 5 0 118.895 0.483 -0.002 -0.001 0.436 H2 C1 #3 N2 5 64 65 0 118.895 0.483 0.004 0.000 0.051 C2 C1 #3 H2 64 64 5 0 128.906 1.501 -0.007 -0.010 0.369 H2 C1 #3 C2 5 64 64 0 128.906 1.501 0.004 0.001 0.085 C1 C2 #4 C3 64 64 37 0 136.380 0.293 -0.007 -0.002 0.377 C3 C2 #4 C1 37 64 64 0 136.380 0.293 0.021 0.004 0.277 C1 C2 #4 C6 64 64 63 0 104.553 -3.686 -0.007 0.002 0.030 C6 C2 #4 C1 63 64 64 0 104.553 -3.686 0.014 -0.026 0.206 C3 C2 #4 C6 37 64 63 0 119.067 1.101 0.021 0.003 0.059 C6 C2 #4 C3 63 64 37 0 119.067 1.101 0.014 0.011 0.299 C2 C3 #5 C4 64 37 37 0 117.235 4.668 0.021 -0.057 -0.229 C4 C3 #5 C2 37 37 64 0 117.235 4.668 0.017 -0.045 -0.229 C2 C3 #5 H3 64 37 5 0 121.509 0.063 0.021 0.001 0.364 H3 C3 #5 C2 5 37 64 0 121.509 0.063 0.003 0.000 0.167 C4 C3 #5 H3 37 37 5 0 121.256 0.685 0.017 0.007 0.250 H3 C3 #5 C4 5 37 37 0 121.256 0.685 0.003 0.001 0.279 C3 C4 #6 N3 37 37 58 0 120.917 0.865 0.017 0.011 0.300 N3 C4 #6 C3 58 37 37 0 120.917 0.865 0.016 0.010 0.300 C3 C4 #6 H4 37 37 5 0 122.444 1.873 0.017 0.020 0.250 H4 C4 #6 C3 5 37 37 0 122.444 1.873 0.002 0.002 0.279 N3 C4 #6 H4 58 37 5 0 116.639 3.323 0.016 0.039 0.300 H4 C4 #6 N3 5 37 58 0 116.639 3.323 0.002 0.002 0.100 C4 N3 #7 C5 37 58 37 0 124.055 1.345 0.016 0.016 0.300 C5 N3 #7 C4 37 58 37 0 124.055 1.345 0.014 0.014 0.300 C4 N3 #7 H5 37 58 36 0 117.887 -0.826 0.016 -0.010 0.300 H5 N3 #7 C4 36 58 37 0 117.887 -0.826 0.003 -0.001 0.100 C5 N3 #7 H5 37 58 36 0 118.058 -0.655 0.014 -0.007 0.300 H5 N3 #7 C5 36 58 37 0 118.058 -0.655 0.003 -0.001 0.100 N3 C5 #8 C6 58 37 63 0 116.548 3.920 0.014 0.042 0.300 C6 C5 #8 N3 63 37 58 0 116.548 3.920 0.011 0.032 0.300 N3 C5 #8 H6 58 37 5 0 118.354 5.038 0.014 0.054 0.300 H6 C5 #8 N3 5 37 58 0 118.354 5.038 0.000 0.000 0.100 C6 C5 #8 H6 63 37 5 0 125.098 3.860 0.011 0.046 0.434 H6 C5 #8 C6 5 37 63 0 125.098 3.860 0.000 0.001 0.216 N1 C6 #9 C2 39 63 64 0 105.457 -1.798 0.008 -0.015 0.422 C2 C6 #9 N1 64 63 39 0 105.457 -1.798 0.014 -0.025 0.409 N1 C6 #9 C5 39 63 37 0 132.365 0.319 0.008 0.003 0.523 C5 C6 #9 N1 37 63 39 0 132.365 0.319 0.011 0.002 0.178 C2 C6 #9 C5 64 63 37 0 122.178 -0.703 0.014 -0.012 0.497 C5 C6 #9 C2 37 63 64 0 122.178 -0.703 0.011 0.001 -0.045 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1450 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C6 H1 #10 65 39 63 23 0.000 0.000 0.021 N2 N1 H1 C6 #9 65 39 23 63 0.000 0.000 0.021 C6 N1 H1 N2 #2 63 39 23 65 0.000 0.000 0.021 N2 C1 C2 H2 #11 65 64 64 5 0.000 0.000 0.052 N2 C1 H2 C2 #4 65 64 5 64 0.000 0.000 0.052 C2 C1 H2 N2 #2 64 64 5 65 0.000 0.000 0.052 C1 C2 C3 C6 #9 64 64 37 63 0.000 0.000 -0.011 C1 C2 C6 C3 #5 64 64 63 37 0.000 0.000 -0.011 C3 C2 C6 C1 #3 37 64 63 64 0.000 0.000 -0.011 C2 C3 C4 H3 #12 64 37 37 5 0.000 0.000 0.012 C2 C3 H3 C4 #6 64 37 5 37 0.000 0.000 0.012 C4 C3 H3 C2 #4 37 37 5 64 0.000 0.000 0.012 C3 C4 N3 H4 #13 37 37 58 5 0.000 0.000 0.035 C3 C4 H4 N3 #7 37 37 5 58 0.000 0.000 0.035 N3 C4 H4 C3 #5 58 37 5 37 0.000 0.000 0.035 C4 N3 C5 H5 #14 37 58 37 36 0.000 0.000 0.025 C4 N3 H5 C5 #8 37 58 36 37 0.000 0.000 0.025 C5 N3 H5 C4 #6 37 58 36 37 0.000 0.000 0.025 N3 C5 C6 H6 #15 58 37 63 5 0.000 0.000 0.035 N3 C5 H6 C6 #9 58 37 5 63 0.000 0.000 0.035 C6 C5 H6 N3 #7 63 37 5 58 0.000 0.000 0.035 N1 C6 C2 C5 #8 39 63 64 37 0.000 0.000 0.010 N1 C6 C5 C2 #4 39 63 37 64 0.000 0.000 0.010 C2 C6 C5 N1 #1 64 63 37 39 0.000 0.000 0.010 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 C2 39 65 64 64 0 -0.003 0.000 0.000 7.000 0.000 N1 N2 #2 C1 #3 H2 39 65 64 5 0 -179.997 0.000 0.000 7.000 0.000 N1 C6 #9 C2 #4 C1 39 63 64 64 0 -0.001 0.000 0.000 7.000 0.000 N1 C6 #9 C2 #4 C3 39 63 64 37 0 180.000 0.000 0.000 7.000 0.000 N1 C6 #9 C5 #8 N3 39 63 37 58 0 -179.999 0.000 0.000 7.000 0.000 N1 C6 #9 C5 #8 H6 39 63 37 5 0 -0.002 0.000 0.000 7.000 0.000 N2 N1 #1 C6 #9 C2 65 39 63 64 0 0.000 0.000 0.000 4.000 0.000 N2 N1 #1 C6 #9 C5 65 39 63 37 0 -179.999 0.000 0.000 4.000 0.000 N2 C1 #3 C2 #4 C3 65 64 64 37 0 -179.999 0.000 0.000 7.000 0.000 N2 C1 #3 C2 #4 C6 65 64 64 63 0 0.003 0.000 0.000 7.000 0.000 C1 N2 #2 N1 #1 C6 64 65 39 63 0 0.002 0.000 0.000 4.000 0.000 C1 N2 #2 N1 #1 H1 64 65 39 23 0 -179.995 0.000 0.000 4.000 0.000 C1 C2 #4 C3 #5 C4 64 64 37 37 0 -180.000 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 H3 64 64 37 5 0 0.005 0.000 0.000 7.000 0.000 C1 C2 #4 C6 #9 C5 64 64 63 37 0 179.998 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 N3 64 37 37 58 0 0.002 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 H4 64 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C2 C6 #9 N1 #1 H1 64 63 39 23 0 179.996 0.000 0.000 4.000 0.000 C2 C6 #9 C5 #8 N3 64 63 37 58 0 0.002 0.000 0.000 7.000 0.000 C2 C6 #9 C5 #8 H6 64 63 37 5 0 179.999 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #3 H2 37 64 64 5 0 -0.006 0.000 0.000 7.000 0.000 C3 C2 #4 C6 #9 C5 37 64 63 37 0 -0.001 0.000 0.000 7.000 0.000 C3 C4 #6 N3 #7 C5 37 37 58 37 0 -0.001 0.000 0.000 6.000 0.000 C3 C4 #6 N3 #7 H5 37 37 58 36 0 179.998 0.000 0.000 6.000 0.000 C4 C3 #5 C2 #4 C6 37 37 64 63 0 -0.001 0.000 0.000 7.000 0.000 C4 N3 #7 C5 #8 C6 37 58 37 63 0 -0.001 0.000 0.000 6.000 0.000 C4 N3 #7 C5 #8 H6 37 58 37 5 0 -179.998 0.000 0.000 6.000 0.000 N3 C4 #6 C3 #5 H3 58 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C5 N3 #7 C4 #6 H4 37 58 37 5 0 -179.999 0.000 0.000 6.000 0.000 C5 C6 #9 N1 #1 H1 37 63 39 23 0 -0.003 0.000 0.000 4.000 0.000 C6 C2 #4 C1 #3 H2 63 64 64 5 0 179.996 0.000 0.000 7.000 0.000 C6 C2 #4 C3 #5 H3 63 64 37 5 0 -179.997 0.000 0.000 7.000 0.000 C6 C5 #8 N3 #7 H5 63 37 58 36 0 179.999 0.000 0.000 6.000 0.000 H3 C3 #5 C4 #6 H4 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H4 C4 #6 N3 #7 H5 5 37 58 36 0 0.000 0.000 0.000 6.000 0.000 H5 N3 #7 C5 #8 H6 36 58 37 5 0 0.002 0.000 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 40.783 11.980 22.491 -10.511 28.803 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 N1 #1 3.524 0.070 0.436 -0.366 -3.131 4.095 0.069 C3 #5 N2 #2 3.663 -0.022 0.242 -0.263 7.112 4.055 0.068 C4 #6 N1 #1 4.060 -0.069 0.077 -0.146 5.107 4.095 0.069 C4 #6 N2 #2 4.587 -0.047 0.014 -0.060 -10.680 4.055 0.068 C4 #6 C1 #3 3.773 -0.017 0.253 -0.270 1.908 4.193 0.068 N3 #7 N1 #1 3.653 -0.062 0.134 -0.196 -3.607 3.846 0.070 N3 #7 C1 #3 4.092 -0.062 0.044 -0.106 -1.992 3.975 0.064 N3 #7 C2 #4 2.723 2.860 4.336 -1.476 0.000 3.975 0.064 C5 #8 N2 #2 3.621 -0.006 0.277 -0.284 -10.117 4.055 0.068 C5 #8 C1 #3 3.548 0.120 0.522 -0.402 2.027 4.193 0.068 C5 #8 C3 #5 2.808 3.783 5.581 -1.798 -2.758 4.193 0.068 C6 #9 C4 #6 2.712 5.249 7.487 -2.238 -2.884 4.193 0.068 H1 #10 C1 #3 3.064 -0.008 0.116 -0.124 2.997 3.403 0.031 H1 #10 C2 #4 3.196 -0.025 0.069 -0.094 0.000 3.403 0.031 H1 #10 C5 #8 2.953 0.023 0.180 -0.158 4.726 3.403 0.031 H2 #11 N1 #1 3.137 0.025 0.173 -0.148 3.512 3.633 0.028 H2 #11 C3 #5 3.108 0.094 0.273 -0.179 -1.775 3.793 0.025 H2 #11 C6 #9 3.280 0.021 0.147 -0.127 -1.701 3.793 0.025 H3 #12 C1 #3 2.990 0.187 0.417 -0.230 1.706 3.793 0.025 H3 #12 N3 #7 3.364 -0.033 0.039 -0.071 -1.959 3.409 0.033 H3 #12 C5 #8 3.895 -0.024 0.017 -0.041 2.664 3.793 0.025 H3 #12 C6 #9 3.403 -0.005 0.095 -0.100 -1.640 3.793 0.025 H3 #12 H2 #11 3.112 -0.020 0.012 -0.032 2.363 2.970 0.022 H4 #13 C2 #4 3.392 -0.003 0.099 -0.102 0.000 3.793 0.025 H4 #13 C5 #8 3.314 0.012 0.130 -0.118 2.343 3.793 0.025 H4 #13 C6 #9 3.796 -0.025 0.024 -0.049 -1.964 3.793 0.025 H4 #13 H3 #12 2.537 0.029 0.149 -0.120 2.166 2.970 0.022 H5 #14 C3 #5 3.289 -0.030 0.048 -0.078 -5.113 3.403 0.031 H5 #14 C6 #9 3.244 -0.028 0.057 -0.086 -5.238 3.403 0.031 H5 #14 H4 #13 2.308 0.067 0.213 -0.146 7.242 2.792 0.021 H6 #15 N1 #1 2.934 0.143 0.371 -0.228 3.751 3.633 0.028 H6 #15 C2 #4 3.436 -0.009 0.084 -0.094 0.000 3.793 0.025 H6 #15 C3 #5 3.890 -0.024 0.018 -0.042 -1.896 3.793 0.025 H6 #15 C4 #6 3.326 0.009 0.125 -0.116 2.335 3.793 0.025 H6 #15 H5 #14 2.337 0.050 0.185 -0.135 7.154 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-(DIMETHYLAMINO)-3,4-DIHYDRO-4,4-DIMETHYL-2-OXO-2H-IMIDAZO 981051420 New Structure Name/Conformational Index: SEYWUO RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=C N1 #2 NM N2 #3 NCN+ N3 #4 NC=O N4 #5 NCN+ O1 #6 O=CN O2 #7 OC=S C1 #8 CR C2 #9 C=S C3 #10 CONN C4 #11 CR C5 #12 CNN+ C6 #13 CR C7 #14 CR C8 #15 CR C9 #16 CR H1 #17 HNCO H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 16 N1 #2 62 N2 #3 55 N3 #4 10 N4 #5 55 O1 #6 7 O2 #7 6 C1 #8 1 C2 #9 3 C3 #10 3 C4 #11 1 C5 #12 57 C6 #13 1 C7 #14 1 C8 #15 1 C9 #16 1 H1 #17 28 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 -1.000 N2 #3 0.500 N3 #4 0.000 N4 #5 0.500 O1 #6 0.000 O2 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.380 N1 #2 -0.179 N2 #3 -0.836 N3 #4 -0.730 N4 #5 -0.833 O1 #6 -0.570 O2 #7 -0.430 C1 #8 0.280 C2 #9 0.310 C3 #10 1.011 C4 #11 0.405 C5 #12 0.604 C6 #13 0.000 C7 #14 0.000 C8 #15 0.489 C9 #16 0.489 H1 #17 0.370 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -39.99909 Bond Stretching 3.93489 Angle Bending 18.38038 Out-of-Plane Bending -0.19377 Stretch-Bend 0.65015 Bond Torsion Rotatable Bonds 10.82312 Ring Bonds 4.56308 Total Torsion 15.38620 Nonbonded vdW Repulsion 64.84599 vdW Attraction -38.73639 Net vdW 26.10960 Electrostatic -104.26654 RMS gradient = 2.71E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #9 16 3 0 1.681 1.665 0.016 0.082 4.735 N1 #2 N2 #3 62 55 0 1.412 1.374 0.038 0.374 3.977 N1 #2 C2 #9 62 3 0 1.342 1.322 0.020 0.207 7.568 N2 #3 C3 #10 55 3 0 1.429 1.422 0.007 0.018 4.886 N2 #3 C5 #12 55 57 0 1.342 1.319 0.023 0.272 7.227 N3 #4 C3 #10 10 3 0 1.352 1.369 -0.017 0.125 5.829 N3 #4 C4 #11 10 1 0 1.450 1.436 0.014 0.066 4.664 N3 #4 H1 #17 10 28 0 1.008 1.015 -0.007 0.021 6.663 N4 #5 C5 #12 55 57 0 1.350 1.319 0.031 0.469 7.227 N4 #5 C8 #15 55 1 0 1.467 1.454 0.013 0.056 4.646 N4 #5 C9 #16 55 1 0 1.477 1.454 0.023 0.176 4.646 O1 #6 C3 #10 7 3 0 1.213 1.222 -0.009 0.074 12.950 O2 #7 C1 #8 6 1 0 1.438 1.418 0.020 0.141 5.047 O2 #7 C2 #9 6 3 0 1.365 1.355 0.010 0.044 5.801 C1 #8 H2 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #8 H3 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #8 H4 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #11 C5 #12 1 57 0 1.534 1.461 0.073 1.557 4.669 C4 #11 C6 #13 1 1 0 1.530 1.508 0.022 0.138 4.258 C4 #11 C7 #14 1 1 0 1.525 1.508 0.017 0.084 4.258 C6 #13 H5 #21 1 5 0 1.097 1.093 0.004 0.004 4.766 C6 #13 H6 #22 1 5 0 1.091 1.093 -0.002 0.001 4.766 C6 #13 H7 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #14 H8 #24 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #14 H9 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766 C7 #14 H10 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #15 H11 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #15 H12 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #15 H13 #29 1 5 0 1.087 1.093 -0.006 0.011 4.766 C9 #16 H14 #30 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #16 H15 #31 1 5 0 1.092 1.093 -0.001 0.000 4.766 C9 #16 H16 #32 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.9349 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #2 C2 55 62 3 0 109.458 102.414 7.044 1.580 1.528 N1 N2 #3 C3 62 55 3 0 120.793 122.163 -1.370 0.043 1.041 N1 N2 #3 C5 62 55 57 0 127.314 123.366 3.948 0.350 1.054 C3 N2 #3 C5 3 55 57 0 111.893 123.573 -11.680 3.083 0.953 C3 N3 #4 C4 3 10 1 0 113.771 119.600 -5.829 0.636 0.821 C3 N3 #4 H1 3 10 28 0 117.604 120.277 -2.673 0.092 0.575 C4 N3 #4 H1 1 10 28 0 125.413 120.066 5.347 0.333 0.552 C5 N4 #5 C8 57 55 1 0 125.319 120.606 4.713 0.354 0.751 C5 N4 #5 C9 57 55 1 0 119.826 120.606 -0.780 0.010 0.751 C8 N4 #5 C9 1 55 1 0 114.839 119.946 -5.107 0.563 0.951 C1 O2 #7 C2 1 6 3 0 120.460 108.055 12.405 2.844 0.923 O2 C1 #8 H2 6 1 5 0 107.635 108.577 -0.942 0.015 0.781 O2 C1 #8 H3 6 1 5 0 110.163 108.577 1.586 0.043 0.781 O2 C1 #8 H4 6 1 5 0 110.938 108.577 2.361 0.094 0.781 H2 C1 #8 H3 5 1 5 0 108.394 108.836 -0.442 0.002 0.516 H2 C1 #8 H4 5 1 5 0 108.230 108.836 -0.606 0.004 0.516 H3 C1 #8 H4 5 1 5 0 111.353 108.836 2.517 0.070 0.516 S1 C2 #9 N1 16 3 62 0 129.629 126.347 3.282 0.222 0.963 S1 C2 #9 O2 16 3 6 0 113.640 116.317 -2.677 0.203 1.269 N1 C2 #9 O2 62 3 6 0 116.509 112.542 3.967 0.477 1.421 N2 C3 #10 N3 55 3 10 0 105.238 109.590 -4.352 0.550 1.286 N2 C3 #10 O1 55 3 7 0 125.997 120.056 5.941 0.933 1.258 N3 C3 #10 O1 10 3 7 0 128.721 127.152 1.569 0.048 0.907 N3 C4 #11 C5 10 1 57 0 99.948 103.622 -3.674 0.385 1.268 N3 C4 #11 C6 10 1 1 0 108.150 109.960 -1.810 0.076 1.050 N3 C4 #11 C7 10 1 1 0 108.082 109.960 -1.878 0.082 1.050 C5 C4 #11 C6 57 1 1 0 112.319 109.900 2.419 0.128 1.012 C5 C4 #11 C7 57 1 1 0 114.293 109.900 4.393 0.415 1.012 C6 C4 #11 C7 1 1 1 0 112.974 109.608 3.366 0.206 0.851 N2 C5 #12 N4 55 57 55 0 128.259 126.476 1.783 0.059 0.855 N2 C5 #12 C4 55 57 1 0 107.552 117.865 -10.313 2.542 1.017 N4 C5 #12 C4 55 57 1 0 124.188 117.865 6.323 0.852 1.017 C4 C6 #13 H5 1 1 5 0 110.729 110.549 0.180 0.000 0.636 C4 C6 #13 H6 1 1 5 0 112.911 110.549 2.362 0.076 0.636 C4 C6 #13 H7 1 1 5 0 111.325 110.549 0.776 0.008 0.636 H5 C6 #13 H6 5 1 5 0 107.257 108.836 -1.579 0.029 0.516 H5 C6 #13 H7 5 1 5 0 107.129 108.836 -1.707 0.033 0.516 H6 C6 #13 H7 5 1 5 0 107.209 108.836 -1.627 0.030 0.516 C4 C7 #14 H8 1 1 5 0 110.900 110.549 0.351 0.002 0.636 C4 C7 #14 H9 1 1 5 0 112.591 110.549 2.042 0.057 0.636 C4 C7 #14 H10 1 1 5 0 111.121 110.549 0.572 0.005 0.636 H8 C7 #14 H9 5 1 5 0 106.772 108.836 -2.064 0.049 0.516 H8 C7 #14 H10 5 1 5 0 107.383 108.836 -1.453 0.024 0.516 H9 C7 #14 H10 5 1 5 0 107.820 108.836 -1.016 0.012 0.516 N4 C8 #15 H11 55 1 5 0 110.207 108.507 1.700 0.054 0.861 N4 C8 #15 H12 55 1 5 0 109.183 108.507 0.676 0.009 0.861 N4 C8 #15 H13 55 1 5 0 111.751 108.507 3.244 0.194 0.861 H11 C8 #15 H12 5 1 5 0 108.701 108.836 -0.135 0.000 0.516 H11 C8 #15 H13 5 1 5 0 106.456 108.836 -2.380 0.065 0.516 H12 C8 #15 H13 5 1 5 0 110.476 108.836 1.640 0.030 0.516 N4 C9 #16 H14 55 1 5 0 110.133 108.507 1.626 0.049 0.861 N4 C9 #16 H15 55 1 5 0 110.120 108.507 1.613 0.049 0.861 N4 C9 #16 H16 55 1 5 0 110.246 108.507 1.739 0.056 0.861 H14 C9 #16 H15 5 1 5 0 107.501 108.836 -1.335 0.020 0.516 H14 C9 #16 H16 5 1 5 0 106.184 108.836 -2.652 0.081 0.516 H15 C9 #16 H16 5 1 5 0 112.538 108.836 3.702 0.151 0.516 TOTAL ANGLE STRAIN ENERGY = 18.3804 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #2 C2 55 62 3 0 109.458 7.044 0.038 0.199 0.300 C2 N1 #2 N2 3 62 55 0 109.458 7.044 0.020 0.105 0.300 N1 N2 #3 C3 62 55 3 0 120.793 -1.370 0.038 -0.039 0.300 C3 N2 #3 N1 3 55 62 0 120.793 -1.370 0.007 -0.007 0.300 N1 N2 #3 C5 62 55 57 0 127.314 3.948 0.038 0.112 0.300 C5 N2 #3 N1 57 55 62 0 127.314 3.948 0.023 0.070 0.300 C3 N2 #3 C5 3 55 57 0 111.893 -11.680 0.007 -0.063 0.300 C5 N2 #3 C3 57 55 3 0 111.893 -11.680 0.023 -0.206 0.300 C3 N3 #4 C4 3 10 1 0 113.771 -5.829 -0.017 0.084 0.340 C4 N3 #4 C3 1 10 3 0 113.771 -5.829 0.014 0.004 -0.021 C3 N3 #4 H1 3 10 28 0 117.604 -2.673 -0.017 0.016 0.137 H1 N3 #4 C3 28 10 3 0 117.604 -2.673 -0.007 0.003 0.066 C4 N3 #4 H1 1 10 28 0 125.413 5.347 0.014 0.030 0.155 H1 N3 #4 C4 28 10 1 0 125.413 5.347 -0.007 0.005 -0.051 C5 N4 #5 C8 57 55 1 0 125.319 4.713 0.031 0.077 0.211 C8 N4 #5 C5 1 55 57 0 125.319 4.713 0.013 0.026 0.166 C5 N4 #5 C9 57 55 1 0 119.826 -0.780 0.031 -0.013 0.211 C9 N4 #5 C5 1 55 57 0 119.826 -0.780 0.023 -0.008 0.166 C8 N4 #5 C9 1 55 1 0 114.839 -5.107 0.013 -0.050 0.300 C9 N4 #5 C8 1 55 1 0 114.839 -5.107 0.023 -0.090 0.300 C1 O2 #7 C2 1 6 3 0 120.460 12.405 0.020 -0.096 -0.153 C2 O2 #7 C1 3 6 1 0 120.460 12.405 0.010 0.081 0.252 O2 C1 #8 H2 6 1 5 0 107.635 -0.942 0.020 -0.021 0.436 H2 C1 #8 O2 5 1 6 0 107.635 -0.942 0.001 0.000 0.013 O2 C1 #8 H3 6 1 5 0 110.163 1.586 0.020 0.035 0.436 H3 C1 #8 O2 5 1 6 0 110.163 1.586 0.001 0.000 0.013 O2 C1 #8 H4 6 1 5 0 110.938 2.361 0.020 0.052 0.436 H4 C1 #8 O2 5 1 6 0 110.938 2.361 0.001 0.000 0.013 H2 C1 #8 H3 5 1 5 0 108.394 -0.442 0.001 0.000 0.115 H3 C1 #8 H2 5 1 5 0 108.394 -0.442 0.001 0.000 0.115 H2 C1 #8 H4 5 1 5 0 108.230 -0.606 0.001 0.000 0.115 H4 C1 #8 H2 5 1 5 0 108.230 -0.606 0.001 0.000 0.115 H3 C1 #8 H4 5 1 5 0 111.353 2.517 0.001 0.001 0.115 H4 C1 #8 H3 5 1 5 0 111.353 2.517 0.001 0.001 0.115 S1 C2 #9 N1 16 3 62 0 129.629 3.282 0.016 0.065 0.500 N1 C2 #9 S1 62 3 16 0 129.629 3.282 0.020 0.049 0.300 S1 C2 #9 O2 16 3 6 0 113.640 -2.677 0.016 -0.053 0.500 O2 C2 #9 S1 6 3 16 0 113.640 -2.677 0.010 -0.021 0.300 N1 C2 #9 O2 62 3 6 0 116.509 3.967 0.020 0.059 0.300 O2 C2 #9 N1 6 3 62 0 116.509 3.967 0.010 0.031 0.300 N2 C3 #10 N3 55 3 10 0 105.238 -4.352 0.007 -0.024 0.300 N3 C3 #10 N2 10 3 55 0 105.238 -4.352 -0.017 0.056 0.300 N2 C3 #10 O1 55 3 7 0 125.997 5.941 0.007 0.032 0.300 O1 C3 #10 N2 7 3 55 0 125.997 5.941 -0.009 -0.040 0.300 N3 C3 #10 O1 10 3 7 0 128.721 1.569 -0.017 -0.024 0.353 O1 C3 #10 N3 7 3 10 0 128.721 1.569 -0.009 -0.027 0.771 N3 C4 #11 C5 10 1 57 0 99.948 -3.674 0.014 -0.040 0.300 C5 C4 #11 N3 57 1 10 0 99.948 -3.674 0.073 -0.203 0.300 N3 C4 #11 C6 10 1 1 0 108.150 -1.810 0.014 -0.022 0.338 C6 C4 #11 N3 1 1 10 0 108.150 -1.810 0.022 -0.018 0.187 N3 C4 #11 C7 10 1 1 0 108.082 -1.878 0.014 -0.023 0.338 C7 C4 #11 N3 1 1 10 0 108.082 -1.878 0.017 -0.015 0.187 C5 C4 #11 C6 57 1 1 0 112.319 2.419 0.073 0.133 0.300 C6 C4 #11 C5 1 1 57 0 112.319 2.419 0.022 0.040 0.300 C5 C4 #11 C7 57 1 1 0 114.293 4.393 0.073 0.242 0.300 C7 C4 #11 C5 1 1 57 0 114.293 4.393 0.017 0.056 0.300 C6 C4 #11 C7 1 1 1 0 112.974 3.366 0.022 0.038 0.206 C7 C4 #11 C6 1 1 1 0 112.974 3.366 0.017 0.029 0.206 N2 C5 #12 N4 55 57 55 0 128.259 1.783 0.023 0.013 0.125 N4 C5 #12 N2 55 57 55 0 128.259 1.783 0.031 0.017 0.125 N2 C5 #12 C4 55 57 1 0 107.552 -10.313 0.023 -0.182 0.300 C4 C5 #12 N2 1 57 55 0 107.552 -10.313 0.073 -0.569 0.300 N4 C5 #12 C4 55 57 1 0 124.188 6.323 0.031 0.148 0.300 C4 C5 #12 N4 1 57 55 0 124.188 6.323 0.073 0.349 0.300 C4 C6 #13 H5 1 1 5 0 110.729 0.180 0.022 0.002 0.227 H5 C6 #13 C4 5 1 1 0 110.729 0.180 0.004 0.000 0.070 C4 C6 #13 H6 1 1 5 0 112.911 2.362 0.022 0.029 0.227 H6 C6 #13 C4 5 1 1 0 112.911 2.362 -0.002 -0.001 0.070 C4 C6 #13 H7 1 1 5 0 111.325 0.776 0.022 0.010 0.227 H7 C6 #13 C4 5 1 1 0 111.325 0.776 0.003 0.000 0.070 H5 C6 #13 H6 5 1 5 0 107.257 -1.579 0.004 -0.002 0.115 H6 C6 #13 H5 5 1 5 0 107.257 -1.579 -0.002 0.001 0.115 H5 C6 #13 H7 5 1 5 0 107.129 -1.707 0.004 -0.002 0.115 H7 C6 #13 H5 5 1 5 0 107.129 -1.707 0.003 -0.001 0.115 H6 C6 #13 H7 5 1 5 0 107.209 -1.627 -0.002 0.001 0.115 H7 C6 #13 H6 5 1 5 0 107.209 -1.627 0.003 -0.001 0.115 C4 C7 #14 H8 1 1 5 0 110.900 0.351 0.017 0.003 0.227 H8 C7 #14 C4 5 1 1 0 110.900 0.351 0.004 0.000 0.070 C4 C7 #14 H9 1 1 5 0 112.591 2.042 0.017 0.020 0.227 H9 C7 #14 C4 5 1 1 0 112.591 2.042 -0.001 0.000 0.070 C4 C7 #14 H10 1 1 5 0 111.121 0.572 0.017 0.005 0.227 H10 C7 #14 C4 5 1 1 0 111.121 0.572 0.003 0.000 0.070 H8 C7 #14 H9 5 1 5 0 106.772 -2.064 0.004 -0.002 0.115 H9 C7 #14 H8 5 1 5 0 106.772 -2.064 -0.001 0.000 0.115 H8 C7 #14 H10 5 1 5 0 107.383 -1.453 0.004 -0.002 0.115 H10 C7 #14 H8 5 1 5 0 107.383 -1.453 0.003 -0.001 0.115 H9 C7 #14 H10 5 1 5 0 107.820 -1.016 -0.001 0.000 0.115 H10 C7 #14 H9 5 1 5 0 107.820 -1.016 0.003 -0.001 0.115 N4 C8 #15 H11 55 1 5 0 110.207 1.700 0.013 0.022 0.397 H11 C8 #15 N4 5 1 55 0 110.207 1.700 0.002 0.000 0.030 N4 C8 #15 H12 55 1 5 0 109.183 0.676 0.013 0.009 0.397 H12 C8 #15 N4 5 1 55 0 109.183 0.676 0.000 0.000 0.030 N4 C8 #15 H13 55 1 5 0 111.751 3.244 0.013 0.042 0.397 H13 C8 #15 N4 5 1 55 0 111.751 3.244 -0.006 -0.001 0.030 H11 C8 #15 H12 5 1 5 0 108.701 -0.135 0.002 0.000 0.115 H12 C8 #15 H11 5 1 5 0 108.701 -0.135 0.000 0.000 0.115 H11 C8 #15 H13 5 1 5 0 106.456 -2.380 0.002 -0.001 0.115 H13 C8 #15 H11 5 1 5 0 106.456 -2.380 -0.006 0.004 0.115 H12 C8 #15 H13 5 1 5 0 110.476 1.640 0.000 0.000 0.115 H13 C8 #15 H12 5 1 5 0 110.476 1.640 -0.006 -0.003 0.115 N4 C9 #16 H14 55 1 5 0 110.133 1.626 0.023 0.038 0.397 H14 C9 #16 N4 5 1 55 0 110.133 1.626 0.003 0.000 0.030 N4 C9 #16 H15 55 1 5 0 110.120 1.613 0.023 0.038 0.397 H15 C9 #16 N4 5 1 55 0 110.120 1.613 -0.001 0.000 0.030 N4 C9 #16 H16 55 1 5 0 110.246 1.739 0.023 0.041 0.397 H16 C9 #16 N4 5 1 55 0 110.246 1.739 0.000 0.000 0.030 H14 C9 #16 H15 5 1 5 0 107.501 -1.335 0.003 -0.001 0.115 H15 C9 #16 H14 5 1 5 0 107.501 -1.335 -0.001 0.000 0.115 H14 C9 #16 H16 5 1 5 0 106.184 -2.652 0.003 -0.002 0.115 H16 C9 #16 H14 5 1 5 0 106.184 -2.652 0.000 0.000 0.115 H15 C9 #16 H16 5 1 5 0 112.538 3.702 -0.001 -0.001 0.115 H16 C9 #16 H15 5 1 5 0 112.538 3.702 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6501 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 C3 C5 #12 62 55 3 57 0.117 0.000 0.020 N1 N2 C5 C3 #10 62 55 57 3 -0.127 0.000 0.020 C3 N2 C5 N1 #2 3 55 57 62 0.109 0.000 0.020 C3 N3 C4 H1 #17 3 10 1 28 -16.876 -0.125 -0.020 C3 N3 H1 C4 #11 3 10 28 1 17.445 -0.133 -0.020 C4 N3 H1 C3 #10 1 10 28 3 -19.025 -0.159 -0.020 C5 N4 C8 C9 #16 57 55 1 1 -1.337 0.001 0.020 C5 N4 C9 C8 #15 57 55 1 1 1.257 0.001 0.020 C8 N4 C9 C5 #12 1 55 1 57 -1.202 0.001 0.020 S1 C2 N1 O2 #7 16 3 62 6 5.207 0.077 0.130 S1 C2 O2 N1 #2 16 3 6 62 -4.376 0.055 0.130 N1 C2 O2 S1 #1 62 3 6 16 4.480 0.057 0.130 N2 C3 N3 O1 #6 55 3 10 7 1.809 0.008 0.113 N2 C3 O1 N3 #4 55 3 7 10 -2.157 0.012 0.113 N3 C3 O1 N2 #3 10 3 7 55 2.237 0.012 0.113 N2 C5 N4 C4 #11 55 57 55 1 0.000 0.000 0.080 N2 C5 C4 N4 #5 55 57 1 55 0.000 0.000 0.080 N4 C5 C4 N2 #3 55 57 1 55 0.000 0.000 0.080 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1938 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #9 N1 #2 N2 16 3 62 55 0 44.809 1.788 0.000 3.600 0.000 S1 C2 #9 O2 #7 C1 16 3 6 1 0 -171.444 0.122 0.000 5.500 0.000 N1 N2 #3 C3 #10 N3 62 55 3 10 0 179.034 0.001 0.000 4.800 0.000 N1 N2 #3 C3 #10 O1 62 55 3 7 0 1.269 0.002 0.000 4.800 0.000 N1 N2 #3 C5 #12 N4 62 55 57 55 0 -6.955 0.147 0.000 10.000 0.000 N1 N2 #3 C5 #12 C4 62 55 57 1 0 173.057 0.146 0.000 10.000 0.000 N1 C2 #9 O2 #7 C1 62 3 6 1 0 13.448 0.297 0.000 5.500 0.000 N2 N1 #2 C2 #9 O2 55 62 3 6 0 -141.012 1.425 0.000 3.600 0.000 N2 C3 #10 N3 #4 C4 55 3 10 1 5 9.349 0.158 0.000 6.000 0.000 N2 C3 #10 N3 #4 H1 55 3 10 28 0 170.226 0.173 0.000 6.000 0.000 N2 C5 #12 N4 #5 C8 55 57 55 1 0 177.348 0.026 -0.428 12.044 0.000 N2 C5 #12 N4 #5 C9 55 57 55 1 0 -4.193 -0.363 -0.428 12.044 0.000 N2 C5 #12 C4 #11 N3 55 57 1 10 5 11.246 0.000 0.000 0.000 0.000 N2 C5 #12 C4 #11 C6 55 57 1 1 0 -103.202 0.000 0.000 0.000 0.000 N2 C5 #12 C4 #11 C7 55 57 1 1 0 126.391 0.000 0.000 0.000 0.000 N3 C3 #10 N2 #3 C5 10 3 55 57 0 -1.093 0.002 0.000 4.800 0.000 N3 C4 #11 C5 #12 N4 10 1 57 55 0 -168.743 0.000 0.000 0.000 0.000 N3 C4 #11 C6 #13 H5 10 1 1 5 0 59.439 0.000 0.000 0.000 0.427 N3 C4 #11 C6 #13 H6 10 1 1 5 0 179.724 0.000 0.000 0.000 0.427 N3 C4 #11 C6 #13 H7 10 1 1 5 0 -59.625 0.000 0.000 0.000 0.427 N3 C4 #11 C7 #14 H8 10 1 1 5 0 -52.832 0.015 0.000 0.000 0.427 N3 C4 #11 C7 #14 H9 10 1 1 5 0 -172.400 0.017 0.000 0.000 0.427 N3 C4 #11 C7 #14 H10 10 1 1 5 0 66.532 0.012 0.000 0.000 0.427 N4 C5 #12 N2 #3 C3 55 57 55 3 0 173.182 0.141 0.000 10.000 0.000 N4 C5 #12 C4 #11 C6 55 57 1 1 0 76.809 0.000 0.000 0.000 0.000 N4 C5 #12 C4 #11 C7 55 57 1 1 0 -53.598 0.000 0.000 0.000 0.000 O1 C3 #10 N2 #3 C5 7 3 55 57 0 -178.857 0.002 0.000 4.800 0.000 O1 C3 #10 N3 #4 C4 7 3 10 1 0 -172.970 0.088 -0.319 6.294 -0.147 O1 C3 #10 N3 #4 H1 7 3 10 28 0 -12.092 1.227 1.435 4.975 -0.454 C2 N1 #2 N2 #3 C3 3 62 55 3 0 73.754 3.318 0.000 3.600 0.000 C2 N1 #2 N2 #3 C5 3 62 55 57 0 -106.099 3.323 0.000 3.600 0.000 C2 O2 #7 C1 #8 H2 3 6 1 5 0 170.995 -0.013 0.572 0.000 -0.304 C2 O2 #7 C1 #8 H3 3 6 1 5 0 -71.006 0.355 0.572 0.000 -0.304 C2 O2 #7 C1 #8 H4 3 6 1 5 0 52.759 0.448 0.572 0.000 -0.304 C3 N2 #3 C5 #12 C4 3 55 57 1 5 -6.806 0.067 0.000 4.800 0.000 C3 N3 #4 C4 #11 C5 3 10 1 57 5 -12.699 0.000 0.000 0.000 0.000 C3 N3 #4 C4 #11 C6 3 10 1 1 0 104.898 1.074 -1.027 0.694 0.948 C3 N3 #4 C4 #11 C7 3 10 1 1 0 -132.478 1.061 -1.027 0.694 0.948 C4 C5 #12 N4 #5 C8 1 57 55 1 0 -2.665 0.022 0.000 10.000 0.000 C4 C5 #12 N4 #5 C9 1 57 55 1 0 175.794 0.054 0.000 10.000 0.000 C5 N4 #5 C8 #15 H11 57 55 1 5 0 -153.571 -0.049 0.000 -0.058 -0.092 C5 N4 #5 C8 #15 H12 57 55 1 5 0 87.102 -0.097 0.000 -0.058 -0.092 C5 N4 #5 C8 #15 H13 57 55 1 5 0 -35.417 -0.053 0.000 -0.058 -0.092 C5 N4 #5 C9 #16 H14 57 55 1 5 0 -168.828 -0.010 0.000 -0.058 -0.092 C5 N4 #5 C9 #16 H15 57 55 1 5 0 72.787 -0.063 0.000 -0.058 -0.092 C5 N4 #5 C9 #16 H16 57 55 1 5 0 -51.979 -0.040 0.000 -0.058 -0.092 C5 C4 #11 N3 #4 H1 57 1 10 28 0 -171.832 0.014 0.000 0.000 0.300 C5 C4 #11 C6 #13 H5 57 1 1 5 0 168.775 0.025 0.000 0.000 0.300 C5 C4 #11 C6 #13 H6 57 1 1 5 0 -70.941 0.024 0.000 0.000 0.300 C5 C4 #11 C6 #13 H7 57 1 1 5 0 49.710 0.021 0.000 0.000 0.300 C5 C4 #11 C7 #14 H8 57 1 1 5 0 -163.122 0.055 0.000 0.000 0.300 C5 C4 #11 C7 #14 H9 57 1 1 5 0 77.310 0.058 0.000 0.000 0.300 C5 C4 #11 C7 #14 H10 57 1 1 5 0 -43.758 0.051 0.000 0.000 0.300 C6 C4 #11 N3 #4 H1 1 1 10 28 0 -54.236 0.194 0.552 -0.380 0.326 C6 C4 #11 C7 #14 H8 1 1 1 5 0 66.794 -0.079 0.639 -0.630 0.264 C6 C4 #11 C7 #14 H9 1 1 1 5 0 -52.774 0.123 0.639 -0.630 0.264 C6 C4 #11 C7 #14 H10 1 1 1 5 0 -173.842 0.001 0.639 -0.630 0.264 C7 C4 #11 N3 #4 H1 1 1 10 28 0 68.389 0.065 0.552 -0.380 0.326 C7 C4 #11 C6 #13 H5 1 1 1 5 0 -60.148 0.005 0.639 -0.630 0.264 C7 C4 #11 C6 #13 H6 1 1 1 5 0 60.137 0.005 0.639 -0.630 0.264 C7 C4 #11 C6 #13 H7 1 1 1 5 0 -179.212 0.000 0.639 -0.630 0.264 C8 N4 #5 C9 #16 H14 1 55 1 5 0 9.787 0.000 0.000 0.000 0.000 C8 N4 #5 C9 #16 H15 1 55 1 5 0 -108.599 0.000 0.000 0.000 0.000 C8 N4 #5 C9 #16 H16 1 55 1 5 0 126.635 0.000 0.000 0.000 0.000 C9 N4 #5 C8 #15 H11 1 55 1 5 0 27.902 0.000 0.000 0.000 0.000 C9 N4 #5 C8 #15 H12 1 55 1 5 0 -91.425 0.000 0.000 0.000 0.000 C9 N4 #5 C8 #15 H13 1 55 1 5 0 146.056 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 15.3862 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -67.334 26.110 64.846 -38.736 -104.267 10.823 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #3 S1 #1 3.053 3.258 5.224 -1.966 25.510 4.301 0.107 N3 #4 S1 #1 4.481 -0.115 0.083 -0.198 20.331 4.358 0.119 N3 #4 N1 #2 3.553 0.017 0.339 -0.322 9.035 4.032 0.071 N4 #5 S1 #1 4.054 -0.089 0.227 -0.316 25.625 4.301 0.107 N4 #5 N1 #2 3.037 0.744 1.483 -0.739 12.034 3.950 0.067 N4 #5 N3 #4 3.590 -0.061 0.142 -0.203 41.638 3.791 0.071 O1 #6 S1 #1 4.049 -0.087 0.185 -0.272 17.546 4.258 0.098 O1 #6 N1 #2 2.874 1.207 2.115 -0.908 8.690 3.889 0.064 O2 #7 N2 #3 3.414 -0.061 0.155 -0.216 25.858 3.621 0.074 O2 #7 O1 #6 3.648 -0.073 0.049 -0.122 22.009 3.526 0.076 C1 #8 S1 #1 3.917 -0.019 0.464 -0.483 -6.679 4.372 0.118 C1 #8 N1 #2 2.709 3.927 5.780 -1.854 -4.525 4.053 0.069 C1 #8 N2 #3 3.868 -0.068 0.058 -0.125 -19.848 3.819 0.068 C1 #8 O1 #6 3.698 -0.066 0.079 -0.145 -14.142 3.747 0.067 C2 #9 N3 #4 4.116 -0.065 0.039 -0.104 -18.040 3.938 0.070 C2 #9 N4 #5 3.834 -0.068 0.070 -0.138 -22.091 3.846 0.068 C2 #9 O1 #6 3.154 0.164 0.588 -0.423 -18.316 3.776 0.066 C3 #10 S1 #1 3.703 0.228 0.951 -0.722 -33.989 4.387 0.120 C3 #10 N4 #5 3.609 -0.054 0.151 -0.205 -57.351 3.846 0.068 C3 #10 O2 #7 3.894 -0.065 0.049 -0.114 -36.599 3.799 0.067 C3 #10 C1 #8 4.183 -0.061 0.033 -0.095 22.207 3.961 0.068 C3 #10 C2 #9 2.991 1.040 1.907 -0.867 25.665 3.984 0.068 C4 #11 S1 #1 4.432 -0.117 0.099 -0.216 -11.405 4.372 0.118 C4 #11 N1 #2 3.707 -0.036 0.211 -0.247 -4.807 4.053 0.069 C4 #11 O1 #6 3.524 -0.054 0.144 -0.199 -16.092 3.747 0.067 C4 #11 C2 #9 4.333 -0.054 0.021 -0.075 9.515 3.961 0.068 C5 #12 S1 #1 3.602 0.367 1.166 -0.799 -20.862 4.358 0.116 C5 #12 O1 #6 3.456 -0.048 0.168 -0.217 -24.449 3.717 0.067 C5 #12 C2 #9 3.260 0.207 0.668 -0.461 14.082 3.938 0.068 C6 #13 S1 #1 4.315 -0.118 0.140 -0.257 0.000 4.372 0.118 C6 #13 N1 #2 4.542 -0.050 0.016 -0.065 0.000 4.053 0.069 C6 #13 N2 #3 3.289 0.068 0.428 -0.361 0.000 3.819 0.068 C6 #13 N4 #5 3.284 0.072 0.436 -0.364 0.000 3.819 0.068 C6 #13 O1 #6 4.313 -0.042 0.011 -0.053 0.000 3.747 0.067 C6 #13 C3 #10 3.268 0.224 0.697 -0.473 0.000 3.961 0.068 C7 #14 N2 #3 3.502 -0.038 0.202 -0.240 0.000 3.819 0.068 C7 #14 N4 #5 3.141 0.241 0.727 -0.486 0.000 3.819 0.068 C7 #14 C3 #10 3.485 0.019 0.330 -0.312 0.000 3.961 0.068 C8 #15 S1 #1 5.161 -0.066 0.013 -0.079 -11.853 4.372 0.118 C8 #15 N1 #2 4.501 -0.052 0.018 -0.069 -6.394 4.053 0.069 C8 #15 N2 #3 3.774 -0.068 0.079 -0.147 -26.666 3.819 0.068 C8 #15 N3 #4 4.402 -0.049 0.015 -0.065 -26.657 3.914 0.070 C8 #15 C4 #11 3.062 0.638 1.331 -0.693 15.872 3.938 0.068 C8 #15 C6 #13 3.467 0.018 0.328 -0.311 0.000 3.938 0.068 C8 #15 C7 #14 3.154 0.394 0.967 -0.573 0.000 3.938 0.068 C9 #16 S1 #1 4.078 -0.088 0.284 -0.372 -14.963 4.372 0.118 C9 #16 N1 #2 2.821 2.597 4.030 -1.433 -10.136 4.053 0.069 C9 #16 N2 #3 2.926 0.793 1.560 -0.766 -34.261 3.819 0.068 C9 #16 C2 #9 3.615 -0.033 0.213 -0.246 13.750 3.961 0.068 C9 #16 C3 #10 4.325 -0.054 0.022 -0.076 37.560 3.961 0.068 C9 #16 C4 #11 3.896 -0.068 0.078 -0.145 12.514 3.938 0.068 C9 #16 C7 #14 4.512 -0.044 0.011 -0.055 0.000 3.938 0.068 H1 #17 N2 #3 3.154 -0.036 0.035 -0.071 -24.057 3.146 0.036 H1 #17 C5 #12 3.272 -0.033 0.031 -0.064 16.749 3.252 0.033 H1 #17 C6 #13 2.774 0.057 0.252 -0.195 0.000 3.276 0.033 H1 #17 C7 #14 2.861 0.016 0.176 -0.160 0.000 3.276 0.033 H2 #18 S1 #1 4.583 -0.029 0.011 -0.040 0.000 4.159 0.038 H2 #18 N1 #2 3.778 -0.026 0.025 -0.051 0.000 3.763 0.026 H2 #18 C2 #9 3.310 -0.013 0.088 -0.101 0.000 3.633 0.027 H3 #19 S1 #1 4.380 -0.035 0.019 -0.054 0.000 4.159 0.038 H3 #19 N1 #2 2.746 0.571 0.970 -0.399 0.000 3.763 0.026 H3 #19 C2 #9 2.818 0.268 0.553 -0.285 0.000 3.633 0.027 H4 #20 S1 #1 4.232 -0.037 0.030 -0.068 0.000 4.159 0.038 H4 #20 N1 #2 2.698 0.703 1.150 -0.446 0.000 3.763 0.026 H4 #20 N2 #3 3.550 -0.031 0.019 -0.050 0.000 3.409 0.033 H4 #20 O1 #6 2.873 0.015 0.187 -0.172 0.000 3.280 0.036 H4 #20 C2 #9 2.707 0.465 0.833 -0.368 0.000 3.633 0.027 H4 #20 C3 #10 3.545 -0.027 0.038 -0.064 0.000 3.633 0.027 H5 #21 N3 #4 2.670 0.468 0.853 -0.385 0.000 3.563 0.030 H5 #21 C3 #10 3.745 -0.026 0.019 -0.045 0.000 3.633 0.027 H5 #21 C5 #12 3.489 -0.028 0.038 -0.066 0.000 3.563 0.029 H5 #21 C7 #14 2.811 0.246 0.524 -0.278 0.000 3.599 0.028 H5 #21 H1 #17 2.622 -0.017 0.047 -0.064 0.000 2.792 0.021 H6 #22 N3 #4 3.387 -0.026 0.056 -0.083 0.000 3.563 0.030 H6 #22 N4 #5 3.208 -0.027 0.070 -0.097 0.000 3.409 0.033 H6 #22 C5 #12 2.921 0.109 0.318 -0.209 0.000 3.563 0.029 H6 #22 C7 #14 2.842 0.207 0.467 -0.260 0.000 3.599 0.028 H6 #22 C8 #15 2.963 0.097 0.296 -0.199 0.000 3.599 0.028 H7 #23 S1 #1 3.436 0.122 0.385 -0.263 0.000 4.159 0.038 H7 #23 N2 #3 3.143 -0.020 0.091 -0.111 0.000 3.409 0.033 H7 #23 N3 #4 2.680 0.446 0.822 -0.376 0.000 3.563 0.030 H7 #23 N4 #5 3.532 -0.031 0.021 -0.052 0.000 3.409 0.033 H7 #23 C3 #10 3.142 0.023 0.164 -0.141 0.000 3.633 0.027 H7 #23 C5 #12 2.736 0.324 0.643 -0.319 0.000 3.563 0.029 H7 #23 C7 #14 3.499 -0.027 0.040 -0.067 0.000 3.599 0.028 H8 #24 N3 #4 2.616 0.607 1.046 -0.439 0.000 3.563 0.030 H8 #24 C3 #10 3.888 -0.024 0.011 -0.035 0.000 3.633 0.027 H8 #24 C5 #12 3.498 -0.029 0.036 -0.065 0.000 3.563 0.029 H8 #24 C6 #13 2.866 0.181 0.427 -0.246 0.000 3.599 0.028 H8 #24 H1 #17 2.664 -0.019 0.038 -0.057 0.000 2.792 0.021 H8 #24 H5 #21 2.694 -0.008 0.073 -0.082 0.000 2.970 0.022 H9 #25 N3 #4 3.378 -0.026 0.058 -0.084 0.000 3.563 0.030 H9 #25 N4 #5 3.131 -0.019 0.095 -0.114 0.000 3.409 0.033 H9 #25 C5 #12 2.998 0.060 0.237 -0.177 0.000 3.563 0.029 H9 #25 C6 #13 2.782 0.287 0.585 -0.298 0.000 3.599 0.028 H9 #25 C8 #15 2.636 0.589 1.009 -0.420 0.000 3.599 0.028 H9 #25 H5 #21 3.105 -0.020 0.012 -0.032 0.000 2.970 0.022 H9 #25 H6 #22 2.640 0.000 0.093 -0.093 0.000 2.970 0.022 H10 #26 N2 #3 3.499 -0.032 0.023 -0.055 0.000 3.409 0.033 H10 #26 N3 #4 2.728 0.350 0.686 -0.336 0.000 3.563 0.030 H10 #26 N4 #5 3.212 -0.027 0.069 -0.097 0.000 3.409 0.033 H10 #26 C3 #10 3.553 -0.027 0.036 -0.063 0.000 3.633 0.027 H10 #26 C5 #12 2.728 0.338 0.663 -0.325 0.000 3.563 0.029 H10 #26 C6 #13 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H10 #26 C8 #15 3.393 -0.023 0.059 -0.082 0.000 3.599 0.028 H11 #27 C5 #12 3.345 -0.023 0.064 -0.087 0.000 3.563 0.029 H11 #27 C9 #16 2.549 0.871 1.392 -0.521 0.000 3.599 0.028 H12 #28 C4 #11 3.378 -0.023 0.062 -0.085 0.000 3.599 0.028 H12 #28 C5 #12 2.993 0.062 0.241 -0.179 0.000 3.563 0.029 H12 #28 C7 #14 2.980 0.086 0.277 -0.192 0.000 3.599 0.028 H12 #28 C9 #16 2.987 0.081 0.270 -0.189 0.000 3.599 0.028 H12 #28 H9 #25 2.359 0.145 0.337 -0.192 0.000 2.970 0.022 H12 #28 H10 #26 2.975 -0.022 0.021 -0.043 0.000 2.970 0.022 H13 #29 C4 #11 2.798 0.265 0.552 -0.287 0.000 3.599 0.028 H13 #29 C5 #12 2.729 0.337 0.662 -0.324 0.000 3.563 0.029 H13 #29 C6 #13 2.771 0.304 0.610 -0.306 0.000 3.599 0.028 H13 #29 C7 #14 2.925 0.125 0.341 -0.216 0.000 3.599 0.028 H13 #29 C9 #16 3.357 -0.021 0.067 -0.088 0.000 3.599 0.028 H13 #29 H6 #22 2.044 0.913 1.394 -0.481 0.000 2.970 0.022 H13 #29 H9 #25 2.281 0.243 0.482 -0.239 0.000 2.970 0.022 H14 #30 N1 #2 3.891 -0.025 0.017 -0.042 0.000 3.763 0.026 H14 #30 C5 #12 3.343 -0.023 0.064 -0.087 0.000 3.563 0.029 H14 #30 C8 #15 2.497 1.090 1.684 -0.594 0.000 3.599 0.028 H14 #30 H11 #27 2.186 0.428 0.742 -0.314 0.000 2.970 0.022 H14 #30 H12 #28 2.852 -0.020 0.036 -0.056 0.000 2.970 0.022 H15 #31 S1 #1 3.309 0.249 0.584 -0.335 0.000 4.159 0.038 H15 #31 N1 #2 2.660 0.823 1.310 -0.488 0.000 3.763 0.026 H15 #31 N2 #3 3.062 -0.007 0.125 -0.132 0.000 3.409 0.033 H15 #31 C2 #9 3.060 0.056 0.223 -0.168 0.000 3.633 0.027 H15 #31 C5 #12 2.843 0.178 0.427 -0.249 0.000 3.563 0.029 H15 #31 C8 #15 3.129 0.018 0.158 -0.140 0.000 3.599 0.028 H15 #31 H11 #27 3.029 -0.021 0.017 -0.038 0.000 2.970 0.022 H16 #32 S1 #1 4.467 -0.033 0.015 -0.048 0.000 4.159 0.038 H16 #32 N1 #2 2.524 1.427 2.109 -0.682 0.000 3.763 0.026 H16 #32 N2 #3 2.842 0.085 0.299 -0.214 0.000 3.409 0.033 H16 #32 C2 #9 3.581 -0.027 0.033 -0.060 0.000 3.633 0.027 H16 #32 C5 #12 2.707 0.376 0.717 -0.341 0.000 3.563 0.029 H16 #32 C8 #15 3.250 -0.009 0.100 -0.109 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (1R*,3S*)-2,2,4,4-TETRACHLORO-5-DICHLOROMETHYLENE-3-HYDROXY 981051420 New Structure Name/Conformational Index: SEZMEP RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL CL5 #5 CL CL6 #6 CL CL7 #7 CL O1 #8 OR O2 #9 OR C1 #10 CR3R C2 #11 CR C3 #12 CR C4 #13 CR3R C5 #14 CR C6 #15 C=C C7 #16 C=C H1 #17 HOR H2 #18 HC H3 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12 CL5 #5 12 CL6 #6 12 CL7 #7 12 O1 #8 6 O2 #9 6 C1 #10 22 C2 #11 1 C3 #12 1 C4 #13 22 C5 #14 1 C6 #15 2 C7 #16 2 H1 #17 21 H2 #18 5 H3 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000 CL5 #5 0.000 CL6 #6 0.000 CL7 #7 0.000 O1 #8 0.000 O2 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.227 CL2 #2 -0.290 CL3 #3 -0.290 CL4 #4 -0.290 CL5 #5 -0.290 CL6 #6 -0.140 CL7 #7 -0.140 O1 #8 -0.296 O2 #9 -0.680 C1 #10 0.093 C2 #11 0.675 C3 #12 0.280 C4 #13 0.275 C5 #14 0.718 C6 #15 -0.178 C7 #16 0.280 H1 #17 0.400 H2 #18 0.000 H3 #19 0.100 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 66.22118 Bond Stretching 4.88142 Angle Bending 16.75177 Out-of-Plane Bending 0.00340 Stretch-Bend -1.09141 Bond Torsion Rotatable Bonds 1.19618 Ring Bonds 6.60665 Total Torsion 7.80282 Nonbonded vdW Repulsion 57.09190 vdW Attraction -39.49604 Net vdW 17.59586 Electrostatic 20.27730 RMS gradient = 1.83E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C4 #13 12 22 0 1.743 1.750 -0.007 0.010 3.056 CL2 #2 C2 #11 12 1 0 1.786 1.773 0.013 0.034 2.974 CL3 #3 C2 #11 12 1 0 1.792 1.773 0.019 0.073 2.974 CL4 #4 C5 #14 12 1 0 1.787 1.773 0.014 0.043 2.974 CL5 #5 C5 #14 12 1 0 1.796 1.773 0.023 0.107 2.974 CL6 #6 C7 #16 12 2 0 1.738 1.720 0.018 0.075 3.390 CL7 #7 C7 #16 12 2 0 1.733 1.720 0.013 0.043 3.390 O1 #8 C1 #10 6 22 0 1.439 1.433 0.006 0.010 4.556 O1 #8 C4 #13 6 22 0 1.432 1.433 -0.001 0.000 4.556 O2 #9 C3 #12 6 1 0 1.434 1.418 0.016 0.086 5.047 O2 #9 H1 #17 6 21 0 0.976 0.972 0.004 0.009 7.794 C1 #10 C2 #11 22 1 0 1.526 1.482 0.044 0.543 4.286 C1 #10 C4 #13 22 22 0 1.520 1.499 0.021 0.121 3.969 C1 #10 C6 #15 22 2 0 1.516 1.448 0.068 1.439 4.926 C2 #11 C3 #12 1 1 0 1.541 1.508 0.033 0.313 4.258 C3 #12 C5 #14 1 1 0 1.556 1.508 0.048 0.652 4.258 C3 #12 H2 #18 1 5 0 1.101 1.093 0.008 0.021 4.766 C4 #13 H3 #19 22 5 0 1.077 1.082 -0.005 0.010 5.191 C5 #14 C6 #15 1 2 0 1.541 1.482 0.059 1.015 4.539 C6 #15 C7 #16 2 2 0 1.354 1.333 0.021 0.277 9.505 TOTAL BOND STRAIN ENERGY = 4.8814 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #8 C4 22 6 22 3 63.951 58.680 5.271 0.142 0.242 C3 O2 #9 H1 1 6 21 0 108.471 106.503 1.968 0.066 0.793 O1 C1 #10 C2 6 22 1 0 116.408 113.545 2.863 0.208 1.179 O1 C1 #10 C4 6 22 22 3 57.811 60.711 -2.900 0.039 0.205 O1 C1 #10 C6 6 22 2 0 119.646 123.319 -3.673 0.307 1.012 C2 C1 #10 C4 1 22 22 0 120.676 118.246 2.430 0.111 0.871 C2 C1 #10 C6 1 22 2 0 109.059 118.360 -9.301 1.785 0.884 C4 C1 #10 C6 22 22 2 0 124.460 118.260 6.200 0.710 0.880 CL2 C2 #11 CL3 12 1 12 0 108.515 110.422 -1.907 0.089 1.096 CL2 C2 #11 C1 12 1 22 0 115.202 108.028 7.174 1.176 1.097 CL2 C2 #11 C3 12 1 1 0 108.387 108.679 -0.292 0.002 1.056 CL3 C2 #11 C1 12 1 22 0 110.375 108.028 2.347 0.130 1.097 CL3 C2 #11 C3 12 1 1 0 111.691 108.679 3.012 0.206 1.056 C1 C2 #11 C3 22 1 1 0 102.603 110.125 -7.522 1.307 1.001 O2 C3 #12 C2 6 1 1 0 115.054 108.133 6.921 0.991 0.992 O2 C3 #12 C5 6 1 1 0 114.589 108.133 6.456 0.865 0.992 O2 C3 #12 H2 6 1 5 0 105.929 108.577 -2.648 0.122 0.781 C2 C3 #12 C5 1 1 1 0 104.811 109.608 -4.797 0.444 0.851 C2 C3 #12 H2 1 1 5 0 107.990 110.549 -2.559 0.093 0.636 C5 C3 #12 H2 1 1 5 0 108.184 110.549 -2.365 0.079 0.636 CL1 C4 #13 O1 12 22 6 0 117.011 118.409 -1.398 0.049 1.136 CL1 C4 #13 C1 12 22 22 0 125.104 117.971 7.133 0.980 0.925 CL1 C4 #13 H3 12 22 5 0 107.942 109.865 -1.923 0.051 0.620 O1 C4 #13 C1 6 22 22 3 58.239 60.711 -2.472 0.028 0.205 O1 C4 #13 H3 6 22 5 0 119.293 117.836 1.457 0.031 0.683 C1 C4 #13 H3 22 22 5 0 121.255 117.875 3.380 0.143 0.583 CL4 C5 #14 CL5 12 1 12 0 109.260 110.422 -1.162 0.033 1.096 CL4 C5 #14 C3 12 1 1 0 113.394 108.679 4.715 0.498 1.056 CL4 C5 #14 C6 12 1 2 0 109.566 109.410 0.156 0.001 1.070 CL5 C5 #14 C3 12 1 1 0 106.445 108.679 -2.234 0.117 1.056 CL5 C5 #14 C6 12 1 2 0 113.732 109.410 4.322 0.425 1.070 C3 C5 #14 C6 1 1 2 0 104.440 109.445 -5.005 0.418 0.736 C1 C6 #15 C5 22 2 1 0 106.383 119.114 -12.731 3.378 0.873 C1 C6 #15 C7 22 2 2 0 129.181 126.820 2.361 0.097 0.809 C5 C6 #15 C7 1 2 2 0 124.416 122.141 2.275 0.075 0.672 CL6 C7 #16 CL7 12 2 12 0 112.446 119.105 -6.659 1.029 1.012 CL6 C7 #16 C6 12 2 2 0 123.756 120.132 3.624 0.261 0.931 CL7 C7 #16 C6 12 2 2 0 123.793 120.132 3.661 0.267 0.931 TOTAL ANGLE STRAIN ENERGY = 16.7518 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #8 C4 22 6 22 5 63.951 5.271 0.006 0.022 0.300 C4 O1 #8 C1 22 6 22 5 63.951 5.271 -0.001 -0.004 0.300 C3 O2 #9 H1 1 6 21 0 108.471 1.968 0.016 0.020 0.256 H1 O2 #9 C3 21 6 1 0 108.471 1.968 0.004 0.003 0.143 O1 C1 #10 C2 6 22 1 0 116.408 2.863 0.006 0.012 0.300 C2 C1 #10 O1 1 22 6 0 116.408 2.863 0.044 0.095 0.300 O1 C1 #10 C4 6 22 22 5 57.811 -2.900 0.006 -0.012 0.300 C4 C1 #10 O1 22 22 6 5 57.811 -2.900 0.021 -0.046 0.300 O1 C1 #10 C6 6 22 2 0 119.646 -3.673 0.006 -0.015 0.300 C6 C1 #10 O1 2 22 6 0 119.646 -3.673 0.068 -0.189 0.300 C2 C1 #10 C4 1 22 22 0 120.676 2.430 0.044 0.053 0.199 C4 C1 #10 C2 22 22 1 0 120.676 2.430 0.021 0.005 0.039 C2 C1 #10 C6 1 22 2 0 109.059 -9.301 0.044 -0.307 0.300 C6 C1 #10 C2 2 22 1 0 109.059 -9.301 0.068 -0.477 0.300 C4 C1 #10 C6 22 22 2 0 124.460 6.200 0.021 0.098 0.300 C6 C1 #10 C4 2 22 22 0 124.460 6.200 0.068 0.318 0.300 CL2 C2 #11 CL3 12 1 12 0 108.515 -1.907 0.013 -0.031 0.508 CL3 C2 #11 CL2 12 1 12 0 108.515 -1.907 0.019 -0.046 0.508 CL2 C2 #11 C1 12 1 22 0 115.202 7.174 0.013 0.114 0.500 C1 C2 #11 CL2 22 1 12 0 115.202 7.174 0.044 0.237 0.300 CL2 C2 #11 C3 12 1 1 0 108.387 -0.292 0.013 -0.004 0.386 C3 C2 #11 CL2 1 1 12 0 108.387 -0.292 0.033 -0.004 0.176 CL3 C2 #11 C1 12 1 22 0 110.375 2.347 0.019 0.055 0.500 C1 C2 #11 CL3 22 1 12 0 110.375 2.347 0.044 0.078 0.300 CL3 C2 #11 C3 12 1 1 0 111.691 3.012 0.019 0.055 0.386 C3 C2 #11 CL3 1 1 12 0 111.691 3.012 0.033 0.044 0.176 C1 C2 #11 C3 22 1 1 0 102.603 -7.522 0.044 -0.248 0.300 C3 C2 #11 C1 1 1 22 0 102.603 -7.522 0.033 -0.187 0.300 O2 C3 #12 C2 6 1 1 0 115.054 6.921 0.016 0.113 0.417 C2 C3 #12 O2 1 1 6 0 115.054 6.921 0.033 0.099 0.173 O2 C3 #12 C5 6 1 1 0 114.589 6.456 0.016 0.106 0.417 C5 C3 #12 O2 1 1 6 0 114.589 6.456 0.048 0.136 0.173 O2 C3 #12 H2 6 1 5 0 105.929 -2.648 0.016 -0.045 0.436 H2 C3 #12 O2 5 1 6 0 105.929 -2.648 0.008 -0.001 0.013 C2 C3 #12 C5 1 1 1 0 104.811 -4.797 0.033 -0.082 0.206 C5 C3 #12 C2 1 1 1 0 104.811 -4.797 0.048 -0.120 0.206 C2 C3 #12 H2 1 1 5 0 107.990 -2.559 0.033 -0.048 0.227 H2 C3 #12 C2 5 1 1 0 107.990 -2.559 0.008 -0.004 0.070 C5 C3 #12 H2 1 1 5 0 108.184 -2.365 0.048 -0.065 0.227 H2 C3 #12 C5 5 1 1 0 108.184 -2.365 0.008 -0.003 0.070 CL1 C4 #13 O1 12 22 6 0 117.011 -1.398 -0.007 0.012 0.500 O1 C4 #13 CL1 6 22 12 0 117.011 -1.398 -0.001 0.001 0.300 CL1 C4 #13 C1 12 22 22 0 125.104 7.133 -0.007 -0.061 0.500 C1 C4 #13 CL1 22 22 12 0 125.104 7.133 0.021 0.113 0.300 CL1 C4 #13 H3 12 22 5 0 107.942 -1.923 -0.007 0.012 0.350 H3 C4 #13 CL1 5 22 12 0 107.942 -1.923 -0.005 0.001 0.050 O1 C4 #13 C1 6 22 22 5 58.239 -2.472 -0.001 0.002 0.300 C1 C4 #13 O1 22 22 6 5 58.239 -2.472 0.021 -0.039 0.300 O1 C4 #13 H3 6 22 5 0 119.293 1.457 -0.001 -0.001 0.300 H3 C4 #13 O1 5 22 6 0 119.293 1.457 -0.005 -0.002 0.100 C1 C4 #13 H3 22 22 5 0 121.255 3.380 0.021 0.019 0.108 H3 C4 #13 C1 5 22 22 0 121.255 3.380 -0.005 -0.008 0.181 CL4 C5 #14 CL5 12 1 12 0 109.260 -1.162 0.014 -0.021 0.508 CL5 C5 #14 CL4 12 1 12 0 109.260 -1.162 0.023 -0.034 0.508 CL4 C5 #14 C3 12 1 1 0 113.394 4.715 0.014 0.066 0.386 C3 C5 #14 CL4 1 1 12 0 113.394 4.715 0.048 0.101 0.176 CL4 C5 #14 C6 12 1 2 0 109.566 0.156 0.014 0.003 0.500 C6 C5 #14 CL4 2 1 12 0 109.566 0.156 0.059 0.007 0.300 CL5 C5 #14 C3 12 1 1 0 106.445 -2.234 0.023 -0.050 0.386 C3 C5 #14 CL5 1 1 12 0 106.445 -2.234 0.048 -0.048 0.176 CL5 C5 #14 C6 12 1 2 0 113.732 4.322 0.023 0.124 0.500 C6 C5 #14 CL5 2 1 12 0 113.732 4.322 0.059 0.192 0.300 C3 C5 #14 C6 1 1 2 0 104.440 -5.005 0.048 -0.083 0.136 C6 C5 #14 C3 2 1 1 0 104.440 -5.005 0.059 -0.146 0.197 C1 C6 #15 C5 22 2 1 0 106.383 -12.731 0.068 -0.654 0.300 C5 C6 #15 C1 1 2 22 0 106.383 -12.731 0.059 -0.567 0.300 C1 C6 #15 C7 22 2 2 0 129.181 2.361 0.068 0.121 0.300 C7 C6 #15 C1 2 2 22 0 129.181 2.361 0.021 0.037 0.300 C5 C6 #15 C7 1 2 2 0 124.416 2.275 0.059 0.069 0.203 C7 C6 #15 C5 2 2 1 0 124.416 2.275 0.021 0.024 0.207 CL6 C7 #16 CL7 12 2 12 0 112.446 -6.659 0.018 -0.150 0.500 CL7 C7 #16 CL6 12 2 12 0 112.446 -6.659 0.013 -0.113 0.500 CL6 C7 #16 C6 12 2 2 0 123.756 3.624 0.018 0.081 0.500 C6 C7 #16 CL6 2 2 12 0 123.756 3.624 0.021 0.056 0.300 CL7 C7 #16 C6 12 2 2 0 123.793 3.661 0.013 0.062 0.500 C6 C7 #16 CL7 2 2 12 0 123.793 3.661 0.021 0.057 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0914 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C6 C5 C7 #16 22 2 1 2 1.259 0.001 0.020 C1 C6 C7 C5 #14 22 2 2 1 -1.558 0.001 0.020 C5 C6 C7 C1 #10 1 2 2 22 1.464 0.001 0.020 CL6 C7 CL7 C6 #15 12 2 12 2 -0.677 0.000 0.020 CL6 C7 C6 CL7 #7 12 2 2 12 0.752 0.000 0.020 CL7 C7 C6 CL6 #6 12 2 2 12 -0.753 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0034 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C4 #13 O1 #8 C1 12 22 6 22 0 116.332 0.215 0.000 0.000 0.217 CL1 C4 #13 C1 #10 O1 12 22 22 6 0 -102.576 0.190 0.000 0.000 0.236 CL1 C4 #13 C1 #10 C2 12 22 22 1 0 1.171 0.236 0.000 0.000 0.236 CL1 C4 #13 C1 #10 C6 12 22 22 2 0 151.348 0.110 0.000 0.000 0.236 CL2 C2 #11 C1 #10 O1 12 1 22 6 0 4.326 0.233 0.000 0.000 0.236 CL2 C2 #11 C1 #10 C4 12 1 22 22 0 -62.284 0.001 0.000 0.000 0.236 CL2 C2 #11 C1 #10 C6 12 1 22 2 0 143.427 0.158 0.000 0.000 0.236 CL2 C2 #11 C3 #12 O2 12 1 1 6 0 75.503 0.047 0.000 0.000 0.300 CL2 C2 #11 C3 #12 C5 12 1 1 1 0 -157.719 0.224 -0.678 0.417 0.624 CL2 C2 #11 C3 #12 H2 12 1 1 5 0 -42.552 0.391 0.678 -0.602 0.398 CL3 C2 #11 C1 #10 O1 12 1 22 6 0 127.636 0.227 0.000 0.000 0.236 CL3 C2 #11 C1 #10 C4 12 1 22 22 0 61.026 0.000 0.000 0.000 0.236 CL3 C2 #11 C1 #10 C6 12 1 22 2 0 -93.263 0.138 0.000 0.000 0.236 CL3 C2 #11 C3 #12 O2 12 1 1 6 0 -43.993 0.050 0.000 0.000 0.300 CL3 C2 #11 C3 #12 C5 12 1 1 1 0 82.785 0.226 -0.678 0.417 0.624 CL3 C2 #11 C3 #12 H2 12 1 1 5 0 -162.048 0.041 0.678 -0.602 0.398 CL4 C5 #14 C3 #12 O2 12 1 1 6 0 40.117 0.074 0.000 0.000 0.300 CL4 C5 #14 C3 #12 C2 12 1 1 1 0 -86.947 0.321 -0.678 0.417 0.624 CL4 C5 #14 C3 #12 H2 12 1 1 5 0 158.021 0.058 0.678 -0.602 0.398 CL4 C5 #14 C6 #15 C1 12 1 2 22 0 105.693 0.000 0.000 0.000 0.000 CL4 C5 #14 C6 #15 C7 12 1 2 2 0 -75.833 -0.105 0.000 0.000 -0.650 CL5 C5 #14 C3 #12 O2 12 1 1 6 0 -80.044 0.075 0.000 0.000 0.300 CL5 C5 #14 C3 #12 C2 12 1 1 1 0 152.892 0.314 -0.678 0.417 0.624 CL5 C5 #14 C3 #12 H2 12 1 1 5 0 37.861 0.499 0.678 -0.602 0.398 CL5 C5 #14 C6 #15 C1 12 1 2 22 0 -131.714 0.000 0.000 0.000 0.000 CL5 C5 #14 C6 #15 C7 12 1 2 2 0 46.759 -0.075 0.000 0.000 -0.650 CL6 C7 #16 C6 #15 C1 12 2 2 22 0 -173.045 0.176 0.000 12.000 0.000 CL6 C7 #16 C6 #15 C5 12 2 2 1 0 8.844 0.284 0.000 12.000 0.000 CL7 C7 #16 C6 #15 C1 12 2 2 22 0 6.049 0.133 0.000 12.000 0.000 CL7 C7 #16 C6 #15 C5 12 2 2 1 0 -172.062 0.229 0.000 12.000 0.000 O1 C1 #10 C2 #11 C3 6 22 1 1 0 -113.218 0.229 0.000 0.000 0.236 O1 C1 #10 C4 #13 H3 6 22 22 5 0 107.302 0.211 0.000 0.000 0.236 O1 C1 #10 C6 #15 C5 6 22 2 1 0 131.436 0.000 0.000 0.000 0.000 O1 C1 #10 C6 #15 C7 6 22 2 2 0 -46.939 0.000 0.000 0.000 0.000 O1 C4 #13 C1 #10 C2 6 22 22 1 0 103.748 0.196 0.000 0.000 0.236 O1 C4 #13 C1 #10 C6 6 22 22 2 0 -106.075 0.206 0.000 0.000 0.236 O2 C3 #12 C2 #11 C1 6 1 1 22 0 -162.213 0.060 0.000 0.000 0.300 O2 C3 #12 C5 #14 C6 6 1 1 2 0 159.338 0.080 0.000 0.000 0.300 C1 O1 #8 C4 #13 H3 22 6 22 5 0 -110.633 0.204 0.000 0.000 0.217 C1 C2 #11 C3 #12 C5 22 1 1 1 5 -35.436 0.452 0.200 -0.800 1.500 C1 C2 #11 C3 #12 H2 22 1 1 5 0 79.731 0.073 0.000 0.000 0.300 C1 C6 #15 C5 #14 C3 22 2 1 1 5 -16.086 0.000 0.000 0.000 0.000 C2 C1 #10 O1 #8 C4 1 22 6 22 0 -111.131 0.206 0.000 0.000 0.217 C2 C1 #10 C4 #13 H3 1 22 22 5 0 -148.950 0.124 0.000 0.000 0.236 C2 C1 #10 C6 #15 C5 1 22 2 1 5 -6.130 0.000 0.000 0.000 0.000 C2 C1 #10 C6 #15 C7 1 22 2 2 0 175.494 0.000 0.000 0.000 0.000 C2 C3 #12 O2 #9 H1 1 1 6 21 0 -50.518 0.175 0.000 0.270 0.237 C2 C3 #12 C5 #14 C6 1 1 1 2 5 32.274 0.617 0.200 -0.800 1.500 C3 C2 #11 C1 #10 C4 1 1 22 22 0 -179.828 0.000 0.000 0.000 0.236 C3 C2 #11 C1 #10 C6 1 1 22 2 5 25.883 0.143 0.000 0.000 0.236 C3 C5 #14 C6 #15 C7 1 1 2 2 0 162.388 -0.111 -0.494 0.274 -0.630 C4 O1 #8 C1 #10 C6 22 6 22 2 0 114.271 0.212 0.000 0.000 0.217 C4 C1 #10 C6 #15 C5 22 22 2 1 0 -159.224 0.000 0.000 0.000 0.000 C4 C1 #10 C6 #15 C7 22 22 2 2 0 22.401 0.000 0.000 0.000 0.000 C5 C3 #12 O2 #9 H1 1 1 6 21 0 -172.135 0.015 0.000 0.270 0.237 C6 C1 #10 C4 #13 H3 2 22 22 5 0 1.227 0.236 0.000 0.000 0.236 C6 C5 #14 C3 #12 H2 2 1 1 5 0 -82.758 -0.178 0.321 -0.411 0.144 H1 O2 #9 C3 #12 H2 21 6 1 5 0 68.689 0.184 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 7.8028 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 39.069 17.596 57.092 -39.496 20.277 1.196 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL2 #2 CL1 #1 3.475 0.433 2.025 -1.592 6.210 4.089 0.276 CL3 #3 CL1 #1 3.387 0.835 2.714 -1.879 6.369 4.089 0.276 CL4 #4 CL2 #2 5.124 -0.111 0.014 -0.125 5.398 4.089 0.276 CL4 #4 CL3 #3 3.361 0.985 2.959 -1.974 8.187 4.089 0.276 CL5 #5 CL2 #2 5.197 -0.102 0.012 -0.114 5.322 4.089 0.276 CL5 #5 CL3 #3 5.063 -0.119 0.017 -0.135 5.462 4.089 0.276 CL6 #6 CL4 #4 3.533 0.239 1.669 -1.430 3.763 4.089 0.276 CL6 #6 CL5 #5 3.210 2.242 4.899 -2.657 4.136 4.089 0.276 CL7 #7 CL1 #1 4.829 -0.154 0.031 -0.185 2.166 4.089 0.276 CL7 #7 CL4 #4 5.024 -0.124 0.018 -0.142 2.657 4.089 0.276 CL7 #7 CL5 #5 4.855 -0.150 0.029 -0.179 2.749 4.089 0.276 O1 #8 CL2 #2 2.946 1.655 3.188 -1.533 7.135 3.866 0.132 O1 #8 CL3 #3 3.861 -0.132 0.134 -0.266 5.467 3.866 0.132 O1 #8 CL7 #7 3.265 0.248 1.040 -0.791 4.151 3.866 0.132 O2 #9 CL2 #2 3.288 0.203 0.960 -0.757 14.715 3.866 0.132 O2 #9 CL3 #3 3.041 1.038 2.290 -1.252 15.891 3.866 0.132 O2 #9 CL4 #4 3.052 0.979 2.201 -1.222 15.833 3.866 0.132 O2 #9 CL5 #5 3.312 0.159 0.879 -0.721 14.606 3.866 0.132 C1 #10 CL4 #4 3.587 0.003 0.593 -0.590 -1.847 4.038 0.136 C1 #10 CL5 #5 3.905 -0.131 0.209 -0.340 -1.699 4.038 0.136 C1 #10 CL6 #6 4.193 -0.129 0.084 -0.213 -0.764 4.038 0.136 C1 #10 CL7 #7 3.289 0.584 1.618 -1.034 -0.971 4.038 0.136 C1 #10 O2 #9 3.707 -0.066 0.092 -0.158 -4.192 3.799 0.067 C2 #11 CL1 #1 3.303 0.481 1.450 -0.969 -11.396 4.017 0.136 C2 #11 CL4 #4 3.424 0.193 0.961 -0.768 -14.032 4.017 0.136 C2 #11 CL5 #5 3.975 -0.136 0.155 -0.291 -12.112 4.017 0.136 C2 #11 CL7 #7 4.776 -0.073 0.014 -0.087 -6.502 4.017 0.136 C3 #12 CL1 #1 4.803 -0.071 0.013 -0.084 -4.355 4.017 0.136 C3 #12 CL6 #6 4.689 -0.080 0.018 -0.098 -2.747 4.017 0.136 C3 #12 O1 #8 3.422 -0.027 0.229 -0.256 -5.945 3.771 0.068 C4 #13 CL2 #2 3.425 0.227 1.024 -0.797 -5.722 4.038 0.136 C4 #13 CL3 #3 3.311 0.513 1.505 -0.992 -5.917 4.038 0.136 C4 #13 CL4 #4 4.759 -0.077 0.016 -0.093 -5.513 4.038 0.136 C4 #13 CL7 #7 3.198 0.959 2.197 -1.238 -3.940 4.038 0.136 C4 #13 C3 #12 3.855 -0.066 0.096 -0.162 4.916 3.961 0.068 C5 #14 CL2 #2 4.014 -0.136 0.137 -0.273 -12.763 4.017 0.136 C5 #14 CL3 #3 3.343 0.370 1.268 -0.898 -15.290 4.017 0.136 C5 #14 CL6 #6 3.202 0.860 2.045 -1.185 -7.701 4.017 0.136 C5 #14 CL7 #7 4.182 -0.128 0.081 -0.209 -5.918 4.017 0.136 C5 #14 O1 #8 3.645 -0.065 0.105 -0.170 -14.330 3.771 0.068 C5 #14 C4 #13 3.889 -0.067 0.086 -0.153 12.502 3.961 0.068 C6 #15 CL1 #1 4.261 -0.132 0.095 -0.227 2.340 4.142 0.136 C6 #15 CL2 #2 4.015 -0.132 0.203 -0.335 3.166 4.142 0.136 C6 #15 CL3 #3 3.485 0.285 1.124 -0.839 3.641 4.142 0.136 C6 #15 O2 #9 3.742 -0.056 0.119 -0.174 7.958 3.936 0.063 C7 #16 CL1 #1 4.967 -0.070 0.013 -0.083 -4.213 4.142 0.136 C7 #16 CL3 #3 4.672 -0.095 0.028 -0.124 -5.710 4.142 0.136 C7 #16 CL4 #4 3.406 0.484 1.457 -0.973 -5.852 4.142 0.136 C7 #16 CL5 #5 3.257 1.079 2.376 -1.297 -6.115 4.142 0.136 C7 #16 O1 #8 3.221 0.244 0.705 -0.461 -6.310 3.936 0.063 C7 #16 C2 #11 3.799 -0.049 0.161 -0.210 12.230 4.075 0.067 C7 #16 C3 #12 3.740 -0.038 0.195 -0.233 5.152 4.075 0.067 C7 #16 C4 #13 3.268 0.414 0.993 -0.578 5.786 4.095 0.067 H1 #17 CL2 #2 2.857 -0.029 0.014 -0.043 -13.252 2.681 0.032 H1 #17 C2 #11 2.627 0.189 0.466 -0.277 25.120 3.276 0.033 H1 #17 C5 #14 3.342 -0.032 0.026 -0.058 21.093 3.276 0.033 H2 #18 CL2 #2 2.707 1.168 1.979 -0.811 0.000 3.713 0.053 H2 #18 CL3 #3 3.695 -0.053 0.056 -0.108 0.000 3.713 0.053 H2 #18 CL4 #4 3.712 -0.053 0.053 -0.105 0.000 3.713 0.053 H2 #18 CL5 #5 2.649 1.506 2.438 -0.932 0.000 3.713 0.053 H2 #18 O1 #8 3.382 -0.035 0.028 -0.063 0.000 3.325 0.035 H2 #18 C1 #10 2.768 0.347 0.667 -0.320 0.000 3.633 0.027 H2 #18 C6 #15 2.854 0.367 0.677 -0.310 0.000 3.793 0.025 H2 #18 C7 #16 4.019 -0.022 0.012 -0.034 0.000 3.793 0.025 H2 #18 H1 #17 2.334 0.052 0.187 -0.136 0.000 2.792 0.021 H3 #19 CL3 #3 4.054 -0.042 0.017 -0.059 -2.346 3.713 0.053 H3 #19 CL7 #7 2.586 1.960 3.045 -1.085 -1.764 3.713 0.053 H3 #19 C2 #11 3.578 -0.028 0.030 -0.058 4.633 3.599 0.028 H3 #19 C6 #15 2.955 0.224 0.472 -0.248 -1.477 3.793 0.025 H3 #19 C7 #16 3.091 0.104 0.290 -0.186 2.961 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,4-N-TRINITROANILINOACETIC ACID 981051420 New Structure Name/Conformational Index: SICNUN RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N1 #7 NC=C N2 #8 NO2 O1 #9 O2N O2 #10 O2N N3 #11 NO2 O3 #12 O2N O4 #13 O2N N4 #14 NO2 O5 #15 O2N O6 #16 O2N C7 #17 CR C8 #18 COO O7 #19 OC=O O8 #20 O=CO H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N1 #7 40 N2 #8 45 O1 #9 32 O2 #10 32 N3 #11 45 O3 #12 32 O4 #13 32 N4 #14 45 O5 #15 32 O6 #16 32 C7 #17 1 C8 #18 3 O7 #19 6 O8 #20 7 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 N2 #8 0.000 O1 #9 0.000 O2 #10 0.000 N3 #11 0.000 O3 #12 0.000 O4 #13 0.000 N4 #14 0.000 O5 #15 0.000 O6 #16 0.000 C7 #17 0.000 C8 #18 0.000 O7 #19 0.000 O8 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.100 C2 #2 0.133 C3 #3 -0.150 C4 #4 0.133 C5 #5 -0.150 C6 #6 -0.150 N1 #7 -0.473 N2 #8 0.907 O1 #9 -0.520 O2 #10 -0.520 N3 #11 0.907 O3 #12 -0.520 O4 #13 -0.520 N4 #14 1.044 O5 #15 -0.520 O6 #16 -0.520 C7 #17 0.430 C8 #18 0.659 O7 #19 -0.650 O8 #20 -0.570 H1 #21 0.150 H2 #22 0.150 H3 #23 0.150 H4 #24 0.000 H5 #25 0.000 H6 #26 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 55.76482 Bond Stretching 3.62440 Angle Bending 15.35826 Out-of-Plane Bending -0.06575 Stretch-Bend 2.10015 Bond Torsion Rotatable Bonds 20.38350 Ring Bonds 0.14792 Total Torsion 20.53142 Nonbonded vdW Repulsion 77.46817 vdW Attraction -39.29522 Net vdW 38.17295 Electrostatic -23.95661 RMS gradient = 4.64E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.414 1.374 0.040 0.605 5.573 C1 #1 C6 #6 37 37 0 1.412 1.374 0.038 0.528 5.573 C1 #1 N1 #7 37 40 0 1.406 1.398 0.008 0.027 6.168 C2 #2 C3 #3 37 37 0 1.408 1.374 0.034 0.427 5.573 C2 #2 N2 #8 37 45 0 1.460 1.431 0.029 0.270 4.705 C3 #3 C4 #4 37 37 0 1.398 1.374 0.024 0.224 5.573 C3 #3 H1 #21 37 5 0 1.090 1.084 0.006 0.014 5.306 C4 #4 C5 #5 37 37 0 1.398 1.374 0.024 0.228 5.573 C4 #4 N3 #11 37 45 0 1.469 1.431 0.038 0.461 4.705 C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.255 5.573 C5 #5 H2 #22 37 5 0 1.090 1.084 0.006 0.012 5.306 C6 #6 H3 #23 37 5 0 1.092 1.084 0.008 0.024 5.306 N1 #7 N4 #14 40 45 0 1.378 1.356 0.022 0.149 4.305 N1 #7 C7 #17 40 1 0 1.463 1.446 0.017 0.105 4.922 N2 #8 O1 #9 45 32 0 1.237 1.233 0.004 0.011 9.420 N2 #8 O2 #10 45 32 0 1.238 1.233 0.005 0.018 9.420 N3 #11 O3 #12 45 32 0 1.238 1.233 0.005 0.017 9.420 N3 #11 O4 #13 45 32 0 1.238 1.233 0.005 0.016 9.420 N4 #14 O5 #15 45 32 0 1.235 1.233 0.002 0.002 9.420 N4 #14 O6 #16 45 32 0 1.233 1.233 0.000 0.000 9.420 C7 #17 C8 #18 1 3 0 1.519 1.492 0.027 0.204 4.190 C7 #17 H4 #24 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #17 H5 #25 1 5 0 1.097 1.093 0.004 0.004 4.766 C8 #18 O7 #19 3 6 0 1.349 1.355 -0.006 0.015 5.801 C8 #18 O8 #20 3 7 0 1.221 1.222 -0.001 0.001 12.950 O7 #19 H6 #26 6 24 0 0.982 0.981 0.001 0.000 7.403 TOTAL BOND STRAIN ENERGY = 3.6244 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 116.918 119.977 -3.059 0.140 0.669 C2 C1 #1 N1 37 37 40 0 126.816 121.633 5.183 0.593 1.045 C6 C1 #1 N1 37 37 40 0 116.266 121.633 -5.367 0.685 1.045 C1 C2 #2 C3 37 37 37 0 121.959 119.977 1.982 0.057 0.669 C1 C2 #2 N2 37 37 45 0 121.326 112.337 8.989 1.850 1.114 C3 C2 #2 N2 37 37 45 0 116.665 112.337 4.328 0.444 1.114 C2 C3 #3 C4 37 37 37 0 119.148 119.977 -0.829 0.010 0.669 C2 C3 #3 H1 37 37 5 0 120.208 120.571 -0.363 0.002 0.563 C4 C3 #3 H1 37 37 5 0 120.643 120.571 0.072 0.000 0.563 C3 C4 #4 C5 37 37 37 0 120.417 119.977 0.440 0.003 0.669 C3 C4 #4 N3 37 37 45 0 119.848 112.337 7.511 1.305 1.114 C5 C4 #4 N3 37 37 45 0 119.731 112.337 7.394 1.266 1.114 C4 C5 #5 C6 37 37 37 0 119.682 119.977 -0.295 0.001 0.669 C4 C5 #5 H2 37 37 5 0 121.342 120.571 0.771 0.007 0.563 C6 C5 #5 H2 37 37 5 0 118.973 120.571 -1.598 0.032 0.563 C1 C6 #6 C5 37 37 37 0 121.859 119.977 1.882 0.051 0.669 C1 C6 #6 H3 37 37 5 0 119.608 120.571 -0.963 0.012 0.563 C5 C6 #6 H3 37 37 5 0 118.512 120.571 -2.059 0.053 0.563 C1 N1 #7 N4 37 40 45 0 117.679 106.579 11.100 3.428 1.376 C1 N1 #7 C7 37 40 1 0 118.238 107.349 10.889 2.005 0.835 N4 N1 #7 C7 45 40 1 0 117.979 112.226 5.753 0.852 1.223 C2 N2 #8 O1 37 45 32 0 117.461 117.857 -0.396 0.004 1.298 C2 N2 #8 O2 37 45 32 0 117.141 117.857 -0.716 0.015 1.298 O1 N2 #8 O2 32 45 32 0 125.355 128.036 -2.681 0.235 1.467 C4 N3 #11 O3 37 45 32 0 117.632 117.857 -0.225 0.001 1.298 C4 N3 #11 O4 37 45 32 0 117.490 117.857 -0.367 0.004 1.298 O3 N3 #11 O4 32 45 32 0 124.875 128.036 -3.161 0.328 1.467 N1 N4 #14 O5 40 45 32 0 117.280 116.432 0.848 0.023 1.497 N1 N4 #14 O6 40 45 32 0 116.480 116.432 0.048 0.000 1.497 O5 N4 #14 O6 32 45 32 0 126.234 128.036 -1.802 0.106 1.467 N1 C7 #17 C8 40 1 3 0 110.007 106.941 3.066 0.237 1.174 N1 C7 #17 H4 40 1 5 0 111.249 109.870 1.379 0.030 0.719 N1 C7 #17 H5 40 1 5 0 111.550 109.870 1.680 0.044 0.719 C8 C7 #17 H4 3 1 5 0 106.697 108.385 -1.688 0.041 0.650 C8 C7 #17 H5 3 1 5 0 109.458 108.385 1.073 0.016 0.650 H4 C7 #17 H5 5 1 5 0 107.730 108.836 -1.106 0.014 0.516 C7 C8 #18 O7 1 3 6 0 112.669 109.716 2.953 0.195 1.043 C7 C8 #18 O8 1 3 7 0 126.859 124.410 2.449 0.121 0.938 O7 C8 #18 O8 6 3 7 0 120.400 124.425 -4.025 0.422 1.155 C8 O7 #19 H6 3 6 24 0 104.602 111.948 -7.346 0.725 0.583 TOTAL ANGLE STRAIN ENERGY = 15.3583 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 116.918 -3.059 0.040 0.128 -0.411 C6 C1 #1 C2 37 37 37 0 116.918 -3.059 0.038 0.119 -0.411 C2 C1 #1 N1 37 37 40 0 126.816 5.183 0.040 0.226 0.429 N1 C1 #1 C2 40 37 37 0 126.816 5.183 0.008 0.092 0.901 C6 C1 #1 N1 37 37 40 0 116.266 -5.367 0.038 -0.218 0.429 N1 C1 #1 C6 40 37 37 0 116.266 -5.367 0.008 -0.095 0.901 C1 C2 #2 C3 37 37 37 0 121.959 1.982 0.040 -0.083 -0.411 C3 C2 #2 C1 37 37 37 0 121.959 1.982 0.034 -0.069 -0.411 C1 C2 #2 N2 37 37 45 0 121.326 8.989 0.040 0.274 0.300 N2 C2 #2 C1 45 37 37 0 121.326 8.989 0.029 0.197 0.300 C3 C2 #2 N2 37 37 45 0 116.665 4.328 0.034 0.110 0.300 N2 C2 #2 C3 45 37 37 0 116.665 4.328 0.029 0.095 0.300 C2 C3 #3 C4 37 37 37 0 119.148 -0.829 0.034 0.029 -0.411 C4 C3 #3 C2 37 37 37 0 119.148 -0.829 0.024 0.021 -0.411 C2 C3 #3 H1 37 37 5 0 120.208 -0.363 0.034 -0.008 0.250 H1 C3 #3 C2 5 37 37 0 120.208 -0.363 0.006 -0.002 0.279 C4 C3 #3 H1 37 37 5 0 120.643 0.072 0.024 0.001 0.250 H1 C3 #3 C4 5 37 37 0 120.643 0.072 0.006 0.000 0.279 C3 C4 #4 C5 37 37 37 0 120.417 0.440 0.024 -0.011 -0.411 C5 C4 #4 C3 37 37 37 0 120.417 0.440 0.024 -0.011 -0.411 C3 C4 #4 N3 37 37 45 0 119.848 7.511 0.024 0.137 0.300 N3 C4 #4 C3 45 37 37 0 119.848 7.511 0.038 0.217 0.300 C5 C4 #4 N3 37 37 45 0 119.731 7.394 0.024 0.136 0.300 N3 C4 #4 C5 45 37 37 0 119.731 7.394 0.038 0.214 0.300 C4 C5 #5 C6 37 37 37 0 119.682 -0.295 0.024 0.007 -0.411 C6 C5 #5 C4 37 37 37 0 119.682 -0.295 0.026 0.008 -0.411 C4 C5 #5 H2 37 37 5 0 121.342 0.771 0.024 0.012 0.250 H2 C5 #5 C4 5 37 37 0 121.342 0.771 0.006 0.003 0.279 C6 C5 #5 H2 37 37 5 0 118.973 -1.598 0.026 -0.026 0.250 H2 C5 #5 C6 5 37 37 0 118.973 -1.598 0.006 -0.006 0.279 C1 C6 #6 C5 37 37 37 0 121.859 1.882 0.038 -0.073 -0.411 C5 C6 #6 C1 37 37 37 0 121.859 1.882 0.026 -0.050 -0.411 C1 C6 #6 H3 37 37 5 0 119.608 -0.963 0.038 -0.023 0.250 H3 C6 #6 C1 5 37 37 0 119.608 -0.963 0.008 -0.005 0.279 C5 C6 #6 H3 37 37 5 0 118.512 -2.059 0.026 -0.033 0.250 H3 C6 #6 C5 5 37 37 0 118.512 -2.059 0.008 -0.011 0.279 C1 N1 #7 N4 37 40 45 0 117.679 11.100 0.008 0.065 0.300 N4 N1 #7 C1 45 40 37 0 117.679 11.100 0.022 0.188 0.300 C1 N1 #7 C7 37 40 1 0 118.238 10.889 0.008 0.126 0.590 C7 N1 #7 C1 1 40 37 0 118.238 10.889 0.017 0.073 0.153 N4 N1 #7 C7 45 40 1 0 117.979 5.753 0.022 0.097 0.300 C7 N1 #7 N4 1 40 45 0 117.979 5.753 0.017 0.076 0.300 C2 N2 #8 O1 37 45 32 0 117.461 -0.396 0.029 -0.009 0.300 O1 N2 #8 C2 32 45 37 0 117.461 -0.396 0.004 -0.001 0.300 C2 N2 #8 O2 37 45 32 0 117.141 -0.716 0.029 -0.016 0.300 O2 N2 #8 C2 32 45 37 0 117.141 -0.716 0.005 -0.003 0.300 O1 N2 #8 O2 32 45 32 0 125.355 -2.681 0.004 -0.008 0.300 O2 N2 #8 O1 32 45 32 0 125.355 -2.681 0.005 -0.011 0.300 C4 N3 #11 O3 37 45 32 0 117.632 -0.225 0.038 -0.006 0.300 O3 N3 #11 C4 32 45 37 0 117.632 -0.225 0.005 -0.001 0.300 C4 N3 #11 O4 37 45 32 0 117.490 -0.367 0.038 -0.011 0.300 O4 N3 #11 C4 32 45 37 0 117.490 -0.367 0.005 -0.001 0.300 O3 N3 #11 O4 32 45 32 0 124.875 -3.161 0.005 -0.012 0.300 O4 N3 #11 O3 32 45 32 0 124.875 -3.161 0.005 -0.012 0.300 N1 N4 #14 O5 40 45 32 0 117.280 0.848 0.022 0.014 0.300 O5 N4 #14 N1 32 45 40 0 117.280 0.848 0.002 0.001 0.300 N1 N4 #14 O6 40 45 32 0 116.480 0.048 0.022 0.001 0.300 O6 N4 #14 N1 32 45 40 0 116.480 0.048 0.000 0.000 0.300 O5 N4 #14 O6 32 45 32 0 126.234 -1.802 0.002 -0.002 0.300 O6 N4 #14 O5 32 45 32 0 126.234 -1.802 0.000 -0.001 0.300 N1 C7 #17 C8 40 1 3 0 110.007 3.066 0.017 0.040 0.300 C8 C7 #17 N1 3 1 40 0 110.007 3.066 0.027 0.062 0.300 N1 C7 #17 H4 40 1 5 0 111.249 1.379 0.017 0.020 0.335 H4 C7 #17 N1 5 1 40 0 111.249 1.379 0.004 0.000 0.023 N1 C7 #17 H5 40 1 5 0 111.550 1.680 0.017 0.025 0.335 H5 C7 #17 N1 5 1 40 0 111.550 1.680 0.004 0.000 0.023 C8 C7 #17 H4 3 1 5 0 106.697 -1.688 0.027 -0.018 0.157 H4 C7 #17 C8 5 1 3 0 106.697 -1.688 0.004 -0.002 0.115 C8 C7 #17 H5 3 1 5 0 109.458 1.073 0.027 0.011 0.157 H5 C7 #17 C8 5 1 3 0 109.458 1.073 0.004 0.001 0.115 H4 C7 #17 H5 5 1 5 0 107.730 -1.106 0.004 -0.001 0.115 H5 C7 #17 H4 5 1 5 0 107.730 -1.106 0.004 -0.001 0.115 C7 C8 #18 O7 1 3 6 0 112.669 2.953 0.027 0.067 0.338 O7 C8 #18 C7 6 3 1 0 112.669 2.953 -0.006 -0.033 0.732 C7 C8 #18 O8 1 3 7 0 126.859 2.449 0.027 0.025 0.154 O8 C8 #18 C7 7 3 1 0 126.859 2.449 -0.001 -0.004 0.856 O7 C8 #18 O8 6 3 7 0 120.400 -4.025 -0.006 0.030 0.494 O8 C8 #18 O7 7 3 6 0 120.400 -4.025 -0.001 0.004 0.578 C8 O7 #19 H6 3 6 24 0 104.602 -7.346 -0.006 0.024 0.215 H6 O7 #19 C8 24 6 3 0 104.602 -7.346 0.001 -0.001 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = 2.1002 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N1 #7 37 37 37 40 -0.206 0.000 0.046 C2 C1 N1 C6 #6 37 37 40 37 0.230 0.000 0.046 C6 C1 N1 C2 #2 37 37 40 37 -0.205 0.000 0.046 C1 C2 C3 N2 #8 37 37 37 45 -2.258 0.004 0.035 C1 C2 N2 C3 #3 37 37 45 37 2.243 0.004 0.035 C3 C2 N2 C1 #1 37 37 45 37 -2.144 0.004 0.035 C2 C3 C4 H1 #21 37 37 37 5 -0.368 0.000 0.015 C2 C3 H1 C4 #4 37 37 5 37 0.372 0.000 0.015 C4 C3 H1 C2 #2 37 37 5 37 -0.374 0.000 0.015 C3 C4 C5 N3 #11 37 37 37 45 -0.645 0.000 0.035 C3 C4 N3 C5 #5 37 37 45 37 0.642 0.000 0.035 C5 C4 N3 C3 #3 37 37 45 37 -0.641 0.000 0.035 C4 C5 C6 H2 #22 37 37 37 5 0.462 0.000 0.015 C4 C5 H2 C6 #6 37 37 5 37 -0.470 0.000 0.015 C6 C5 H2 C4 #4 37 37 5 37 0.458 0.000 0.015 C1 C6 C5 H3 #23 37 37 37 5 -1.511 0.001 0.015 C1 C6 H3 C5 #5 37 37 5 37 1.476 0.001 0.015 C5 C6 H3 C1 #1 37 37 5 37 -1.460 0.001 0.015 C1 N1 N4 C7 #17 37 40 45 1 -24.423 -0.065 -0.005 C1 N1 C7 N4 #14 37 40 1 45 24.558 -0.066 -0.005 N4 N1 C7 C1 #1 45 40 1 37 -24.495 -0.066 -0.005 C2 N2 O1 O2 #10 37 45 32 32 -1.986 0.013 0.150 C2 N2 O2 O1 #9 37 45 32 32 1.980 0.013 0.150 O1 N2 O2 C2 #2 32 45 32 37 -2.161 0.015 0.150 C4 N3 O3 O4 #13 37 45 32 32 -0.496 0.001 0.150 C4 N3 O4 O3 #12 37 45 32 32 0.495 0.001 0.150 O3 N3 O4 C4 #4 32 45 32 37 -0.535 0.001 0.150 N1 N4 O5 O6 #16 40 45 32 32 0.746 0.002 0.150 N1 N4 O6 O5 #15 40 45 32 32 -0.741 0.002 0.150 O5 N4 O6 N1 #7 32 45 32 40 0.822 0.002 0.150 C7 C8 O7 O8 #20 1 3 6 7 -2.497 0.019 0.141 C7 C8 O8 O7 #19 1 3 7 6 2.880 0.026 0.141 O7 C8 O8 C7 #17 6 3 7 1 -2.671 0.022 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0657 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.639 0.001 0.000 7.000 0.000 C1 C2 #2 C3 #3 H1 37 37 37 5 0 -179.788 0.000 0.000 7.000 0.000 C1 C2 #2 N2 #8 O1 37 37 45 32 0 142.101 0.679 0.000 1.800 0.000 C1 C2 #2 N2 #8 O2 37 37 45 32 0 -40.131 0.748 0.000 1.800 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.383 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H2 37 37 37 5 0 179.089 0.002 0.000 7.000 0.000 C1 N1 #7 N4 #14 O5 37 40 45 32 0 -15.409 0.254 0.000 3.600 0.000 C1 N1 #7 N4 #14 O6 37 40 45 32 0 165.424 0.228 0.000 3.600 0.000 C1 N1 #7 C7 #17 C8 37 40 1 3 0 127.796 0.240 0.000 0.000 0.250 C1 N1 #7 C7 #17 H4 37 40 1 5 0 9.784 0.308 0.000 0.000 0.329 C1 N1 #7 C7 #17 H5 37 40 1 5 0 -110.539 0.309 0.000 0.000 0.329 C2 C1 #1 C6 #6 C5 37 37 37 37 0 1.360 0.004 0.000 7.000 0.000 C2 C1 #1 C6 #6 H3 37 37 37 5 0 179.622 0.000 0.000 7.000 0.000 C2 C1 #1 N1 #7 N4 37 37 40 45 0 -61.084 3.065 0.000 4.000 0.000 C2 C1 #1 N1 #7 C7 37 37 40 1 0 90.926 4.529 0.000 4.336 0.370 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.408 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 N3 37 37 37 45 0 179.664 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -1.490 0.005 0.000 7.000 0.000 C3 C2 #2 C1 #1 N1 37 37 37 40 0 178.253 0.007 0.000 7.000 0.000 C3 C2 #2 N2 #8 O1 37 37 45 32 0 -40.409 0.756 0.000 1.800 0.000 C3 C2 #2 N2 #8 O2 37 37 45 32 0 137.359 0.826 0.000 1.800 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -0.534 0.001 0.000 7.000 0.000 C3 C4 #4 C5 #5 H2 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C3 C4 #4 N3 #11 O3 37 37 45 32 0 176.354 0.007 0.000 1.800 0.000 C3 C4 #4 N3 #11 O4 37 37 45 32 0 -4.205 0.010 0.000 1.800 0.000 C4 C3 #3 C2 #2 N2 37 37 37 45 0 -176.834 0.021 0.000 7.000 0.000 C4 C5 #5 C6 #6 H3 37 37 37 5 0 -178.664 0.004 0.000 7.000 0.000 C5 C4 #4 C3 #3 H1 37 37 37 5 0 -179.164 0.001 0.000 7.000 0.000 C5 C4 #4 N3 #11 O3 37 37 45 32 0 -4.385 0.011 0.000 1.800 0.000 C5 C4 #4 N3 #11 O4 37 37 45 32 0 175.056 0.013 0.000 1.800 0.000 C5 C6 #6 C1 #1 N1 37 37 37 40 0 -178.411 0.005 0.000 7.000 0.000 C6 C1 #1 C2 #2 N2 37 37 37 45 0 175.866 0.036 0.000 7.000 0.000 C6 C1 #1 N1 #7 N4 37 37 40 45 0 118.660 3.080 0.000 4.000 0.000 C6 C1 #1 N1 #7 C7 37 37 40 1 0 -89.330 4.514 0.000 4.336 0.370 C6 C5 #5 C4 #4 N3 37 37 37 45 0 -179.791 0.000 0.000 7.000 0.000 N1 C1 #1 C2 #2 N2 40 37 37 45 0 -4.391 0.041 0.000 7.000 0.000 N1 C1 #1 C6 #6 H3 40 37 37 5 0 -0.148 0.000 0.000 7.000 0.000 N1 C7 #17 C8 #18 O7 40 1 3 6 0 163.053 0.089 0.000 0.400 0.300 N1 C7 #17 C8 #18 O8 40 1 3 7 0 -20.068 0.346 0.000 0.400 0.400 N2 C2 #2 C3 #3 H1 45 37 37 5 0 2.740 0.016 0.000 7.000 0.000 N3 C4 #4 C3 #3 H1 45 37 37 5 0 0.092 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 H2 45 37 37 5 0 0.749 0.001 0.000 7.000 0.000 N4 N1 #7 C7 #17 C8 45 40 1 3 0 -80.278 0.064 0.000 0.000 0.250 N4 N1 #7 C7 #17 H4 45 40 1 5 0 161.710 0.053 0.000 0.000 0.250 N4 N1 #7 C7 #17 H5 45 40 1 5 0 41.386 0.055 0.000 0.000 0.250 O5 N4 #14 N1 #7 C7 32 45 40 1 0 -167.492 0.169 0.000 3.600 0.000 O6 N4 #14 N1 #7 C7 32 45 40 1 0 13.341 0.192 0.000 3.600 0.000 C7 C8 #18 O7 #19 H6 1 3 6 24 0 -178.664 0.002 -1.166 5.078 -0.545 O7 C8 #18 C7 #17 H4 6 3 1 5 0 -76.157 -0.533 0.000 -0.624 0.330 O7 C8 #18 C7 #17 H5 6 3 1 5 0 40.150 -0.178 0.000 -0.624 0.330 O8 C8 #18 C7 #17 H4 7 3 1 5 0 100.722 -0.854 0.659 -1.407 0.308 O8 C8 #18 C7 #17 H5 7 3 1 5 0 -142.971 -0.234 0.659 -1.407 0.308 O8 C8 #18 O7 #19 H6 7 3 6 24 0 4.231 1.636 1.662 6.152 -0.058 H2 C5 #5 C6 #6 H3 5 37 37 5 0 0.809 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 20.5314 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 34.600 38.173 77.468 -39.295 -23.957 20.383 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.838 3.410 5.092 -1.682 1.147 4.193 0.068 C5 #5 C2 #2 2.792 3.999 5.863 -1.864 -1.748 4.193 0.068 C6 #6 C3 #3 2.800 3.895 5.727 -1.832 1.967 4.193 0.068 N1 #7 C3 #3 3.794 -0.053 0.157 -0.210 4.598 4.055 0.068 N1 #7 C4 #4 4.239 -0.063 0.038 -0.101 -4.872 4.055 0.068 N1 #7 C5 #5 3.700 -0.033 0.214 -0.247 4.714 4.055 0.068 N2 #8 C4 #4 3.729 -0.026 0.237 -0.263 7.950 4.115 0.069 N2 #8 C5 #5 4.249 -0.066 0.046 -0.112 -10.508 4.115 0.069 N2 #8 C6 #6 3.766 -0.037 0.210 -0.247 -8.879 4.115 0.069 N2 #8 N1 #7 3.020 0.899 1.732 -0.833 -34.813 3.962 0.072 O1 #9 C1 #1 3.522 -0.002 0.272 -0.274 -3.625 3.955 0.064 O1 #9 C3 #3 2.788 2.110 3.342 -1.232 6.845 3.955 0.064 O1 #9 C4 #4 4.160 -0.059 0.034 -0.092 -5.455 3.955 0.064 O1 #9 N1 #7 4.098 -0.059 0.024 -0.083 19.694 3.767 0.072 O2 #10 C1 #1 2.874 1.491 2.507 -1.015 -4.430 3.955 0.064 O2 #10 C3 #3 3.449 0.035 0.349 -0.314 5.552 3.955 0.064 O2 #10 C6 #6 4.219 -0.056 0.028 -0.084 6.068 3.955 0.064 O2 #10 N1 #7 2.904 0.767 1.545 -0.778 27.651 3.767 0.072 N3 #11 C1 #1 4.307 -0.064 0.038 -0.103 6.913 4.115 0.069 N3 #11 C2 #2 3.768 -0.037 0.209 -0.246 7.870 4.115 0.069 N3 #11 C6 #6 3.764 -0.036 0.212 -0.248 -8.885 4.115 0.069 O3 #12 C3 #3 3.582 -0.024 0.222 -0.245 5.348 3.955 0.064 O3 #12 C5 #5 2.741 2.533 3.905 -1.372 6.960 3.955 0.064 O3 #12 C6 #6 4.140 -0.060 0.036 -0.095 6.182 3.955 0.064 O4 #13 C2 #2 4.146 -0.059 0.035 -0.094 -5.473 3.955 0.064 O4 #13 C3 #3 2.740 2.540 3.914 -1.374 6.962 3.955 0.064 O4 #13 C5 #5 3.580 -0.023 0.224 -0.247 5.352 3.955 0.064 N4 #14 C2 #2 3.132 0.884 1.696 -0.812 10.868 4.115 0.069 N4 #14 C3 #3 4.438 -0.058 0.026 -0.084 -11.586 4.115 0.069 N4 #14 C5 #5 4.641 -0.048 0.014 -0.063 -11.085 4.115 0.069 N4 #14 C6 #6 3.422 0.192 0.651 -0.459 -11.234 4.115 0.069 N4 #14 N2 #8 3.238 0.395 0.991 -0.596 95.641 4.028 0.072 N4 #14 O1 #9 4.048 -0.064 0.037 -0.101 -43.987 3.850 0.070 N4 #14 O2 #10 3.169 0.243 0.738 -0.496 -56.003 3.850 0.070 O5 #15 C1 #1 2.620 3.982 5.807 -1.825 -4.850 3.955 0.064 O5 #15 C2 #2 3.057 0.660 1.342 -0.683 -7.391 3.955 0.064 O5 #15 C3 #3 4.163 -0.059 0.033 -0.092 6.149 3.955 0.064 O5 #15 C5 #5 4.535 -0.042 0.011 -0.052 5.649 3.955 0.064 O5 #15 C6 #6 3.552 -0.013 0.246 -0.259 7.192 3.955 0.064 O5 #15 N2 #8 3.215 0.176 0.628 -0.452 -47.972 3.850 0.070 O5 #15 O1 #9 3.708 -0.074 0.056 -0.130 23.892 3.620 0.076 O5 #15 O2 #10 3.559 -0.076 0.095 -0.171 24.882 3.620 0.076 O6 #16 C1 #1 3.477 0.019 0.317 -0.298 -3.671 3.955 0.064 O6 #16 C2 #2 4.210 -0.057 0.029 -0.085 -5.391 3.955 0.064 O6 #16 C6 #6 4.498 -0.043 0.012 -0.055 5.695 3.955 0.064 O6 #16 N2 #8 4.053 -0.064 0.036 -0.100 -38.176 3.850 0.070 O6 #16 O2 #10 3.661 -0.076 0.066 -0.142 24.197 3.620 0.076 C7 #17 C2 #2 3.416 0.152 0.571 -0.419 4.110 4.075 0.067 C7 #17 C3 #3 4.662 -0.044 0.011 -0.055 -4.547 4.075 0.067 C7 #17 C5 #5 4.540 -0.049 0.016 -0.065 -4.667 4.075 0.067 C7 #17 C6 #6 3.262 0.391 0.955 -0.564 -4.851 4.075 0.067 C7 #17 N2 #8 3.673 -0.044 0.194 -0.237 34.796 3.984 0.070 C7 #17 O2 #10 3.082 0.313 0.847 -0.534 -23.716 3.795 0.069 C7 #17 O5 #15 3.545 -0.053 0.163 -0.215 -15.495 3.795 0.069 C7 #17 O6 #16 2.636 2.647 4.097 -1.449 -20.735 3.795 0.069 C8 #18 C1 #1 3.571 0.037 0.363 -0.327 4.533 4.095 0.067 C8 #18 C6 #6 3.967 -0.065 0.100 -0.165 -8.171 4.095 0.067 C8 #18 N4 #14 3.138 0.587 1.269 -0.682 53.747 4.006 0.070 C8 #18 O5 #15 4.290 -0.049 0.015 -0.064 -26.217 3.823 0.068 C8 #18 O6 #16 2.992 0.580 1.249 -0.669 -37.408 3.823 0.068 O7 #19 N1 #7 3.628 -0.069 0.105 -0.174 20.822 3.742 0.071 O7 #19 N4 #14 4.221 -0.053 0.019 -0.072 -52.764 3.827 0.069 O7 #19 O6 #16 3.793 -0.069 0.037 -0.106 29.209 3.590 0.076 O8 #20 C1 #1 3.838 -0.060 0.079 -0.139 -4.869 3.916 0.061 O8 #20 C6 #6 3.903 -0.061 0.063 -0.124 7.182 3.916 0.061 O8 #20 N1 #7 2.810 0.980 1.836 -0.856 23.485 3.717 0.070 O8 #20 N4 #14 3.373 0.005 0.300 -0.295 -57.736 3.805 0.067 O8 #20 O6 #16 3.333 -0.059 0.173 -0.233 29.092 3.559 0.076 H1 #21 C1 #1 3.450 -0.011 0.080 -0.091 1.067 3.793 0.025 H1 #21 C5 #5 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H1 #21 C6 #6 3.890 -0.024 0.018 -0.042 -1.897 3.793 0.025 H1 #21 N2 #8 2.637 0.725 1.192 -0.467 12.610 3.667 0.028 H1 #21 O1 #9 2.550 0.474 0.892 -0.418 -9.964 3.368 0.034 H1 #21 N3 #11 2.706 0.531 0.927 -0.396 12.294 3.667 0.028 H1 #21 O4 #13 2.446 0.803 1.349 -0.546 -10.378 3.368 0.034 H2 #22 C1 #1 3.432 -0.009 0.086 -0.094 1.073 3.793 0.025 H2 #22 C2 #2 3.881 -0.024 0.018 -0.042 1.685 3.793 0.025 H2 #22 C3 #3 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H2 #22 N3 #11 2.716 0.508 0.895 -0.387 12.250 3.667 0.028 H2 #22 O3 #12 2.458 0.755 1.282 -0.528 -10.326 3.368 0.034 H3 #23 C2 #2 3.406 -0.005 0.094 -0.099 1.438 3.793 0.025 H3 #23 C3 #3 3.891 -0.024 0.018 -0.042 -1.896 3.793 0.025 H3 #23 C4 #4 3.400 -0.004 0.096 -0.100 1.440 3.793 0.025 H3 #23 N1 #7 2.592 0.678 1.144 -0.465 -6.690 3.563 0.030 H3 #23 N4 #14 3.601 -0.027 0.035 -0.062 14.242 3.667 0.028 H3 #23 C7 #17 3.281 -0.013 0.089 -0.103 6.432 3.599 0.028 H3 #23 C8 #18 3.547 -0.027 0.037 -0.064 9.126 3.633 0.027 H3 #23 O8 #20 3.203 -0.036 0.049 -0.084 -8.727 3.280 0.036 H3 #23 H2 #22 2.449 0.072 0.223 -0.151 2.242 2.970 0.022 H4 #24 C1 #1 2.543 1.356 2.003 -0.647 0.000 3.793 0.025 H4 #24 C2 #2 3.363 0.002 0.110 -0.108 0.000 3.793 0.025 H4 #24 C6 #6 3.115 0.089 0.266 -0.177 0.000 3.793 0.025 H4 #24 N2 #8 3.773 -0.027 0.019 -0.046 0.000 3.667 0.028 H4 #24 O2 #10 3.217 -0.031 0.062 -0.093 0.000 3.368 0.034 H4 #24 N4 #14 3.344 -0.013 0.088 -0.101 0.000 3.667 0.028 H4 #24 O7 #19 2.751 0.109 0.351 -0.242 0.000 3.325 0.035 H4 #24 O8 #20 3.005 -0.020 0.108 -0.128 0.000 3.280 0.036 H5 #25 C1 #1 3.141 0.075 0.242 -0.167 0.000 3.793 0.025 H5 #25 C2 #2 3.765 -0.025 0.027 -0.052 0.000 3.793 0.025 H5 #25 N2 #8 3.582 -0.027 0.037 -0.065 0.000 3.667 0.028 H5 #25 O2 #10 2.690 0.211 0.508 -0.297 0.000 3.368 0.034 H5 #25 N4 #14 2.641 0.713 1.176 -0.463 0.000 3.667 0.028 H5 #25 O6 #16 2.503 0.605 1.076 -0.471 0.000 3.368 0.034 H5 #25 O7 #19 2.536 0.438 0.847 -0.409 0.000 3.325 0.035 H5 #25 O8 #20 3.238 -0.036 0.043 -0.079 0.000 3.280 0.036 H6 #26 C7 #17 3.208 -0.033 0.043 -0.076 16.441 3.276 0.033 H6 #26 O8 #20 2.218 -0.008 0.064 -0.071 -31.294 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(1-(2-THIENYL)ETHYLIDENEAMINO)PHENOL 981051420 New Structure Name/Conformational Index: SICPEZ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI O1 #2 OC=C N1 #3 N=C C1 #4 C5A C2 #5 C5B C3 #6 C5B C4 #7 C5A C5 #8 C=N C6 #9 CR C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB C12 #15 CB H1 #16 HOCC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 O1 #2 6 N1 #3 9 C1 #4 63 C2 #5 64 C3 #6 64 C4 #7 63 C5 #8 3 C6 #9 1 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 C12 #15 37 H1 #16 29 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 O1 #2 -0.532 N1 #3 -0.629 C1 #4 -0.045 C2 #5 -0.150 C3 #6 -0.150 C4 #7 -0.110 C5 #8 0.474 C6 #9 0.061 C7 #10 0.179 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.150 C11 #14 -0.150 C12 #15 0.083 H1 #16 0.450 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.150 H9 #24 0.150 H10 #25 0.150 H11 #26 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 38.87322 Bond Stretching 2.25810 Angle Bending 5.75459 Out-of-Plane Bending 0.02955 Stretch-Bend 0.16303 Bond Torsion Rotatable Bonds 6.38741 Ring Bonds 0.08118 Total Torsion 6.46859 Nonbonded vdW Repulsion 49.76926 vdW Attraction -25.80982 Net vdW 23.95944 Electrostatic 0.23994 RMS gradient = 3.71E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #4 44 63 0 1.720 1.717 0.003 0.002 3.589 S1 #1 C4 #7 44 63 0 1.707 1.717 -0.010 0.025 3.589 O1 #2 C12 #15 6 37 0 1.369 1.376 -0.007 0.018 5.614 O1 #2 H1 #16 6 29 0 0.979 0.973 0.006 0.022 7.839 N1 #3 C5 #8 9 3 0 1.304 1.290 0.014 0.131 10.077 N1 #3 C7 #10 9 37 1 1.404 1.393 0.011 0.046 5.529 C1 #4 C2 #5 63 64 0 1.385 1.377 0.008 0.032 7.118 C1 #4 C5 #8 63 3 1 1.463 1.423 0.040 0.581 5.468 C2 #5 C3 #6 64 64 0 1.426 1.418 0.008 0.021 4.313 C2 #5 H2 #17 64 5 0 1.083 1.080 0.003 0.004 5.506 C3 #6 C4 #7 64 63 0 1.375 1.377 -0.002 0.002 7.118 C3 #6 H3 #18 64 5 0 1.083 1.080 0.003 0.004 5.506 C4 #7 H4 #19 63 5 0 1.081 1.080 0.001 0.001 5.531 C5 #8 C6 #9 3 1 0 1.520 1.492 0.028 0.225 4.190 C6 #9 H5 #20 1 5 0 1.092 1.093 -0.001 0.000 4.766 C6 #9 H6 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #9 H7 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #10 C8 #11 37 37 0 1.396 1.374 0.022 0.184 5.573 C7 #10 C12 #15 37 37 0 1.400 1.374 0.026 0.264 5.573 C8 #11 C9 #12 37 37 0 1.398 1.374 0.024 0.222 5.573 C8 #11 H8 #23 37 5 0 1.086 1.084 0.002 0.001 5.306 C9 #12 C10 #13 37 37 0 1.398 1.374 0.024 0.214 5.573 C9 #12 H9 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #13 C11 #14 37 37 0 1.395 1.374 0.021 0.166 5.573 C10 #13 H10 #25 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #14 C12 #15 37 37 0 1.389 1.374 0.015 0.084 5.573 C11 #14 H11 #26 37 5 0 1.085 1.084 0.001 0.001 5.306 TOTAL BOND STRAIN ENERGY = 2.2581 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 92.607 88.495 4.112 0.706 1.962 C12 O1 #2 H1 37 6 29 0 104.136 105.409 -1.273 0.026 0.726 C5 N1 #3 C7 3 9 37 1 120.466 111.663 8.803 1.889 1.185 S1 C1 #4 C2 44 63 64 0 110.609 108.480 2.129 0.083 0.853 S1 C1 #4 C5 44 63 3 1 120.335 120.481 -0.146 0.000 0.935 C2 C1 #4 C5 64 63 3 1 129.057 130.065 -1.008 0.017 0.766 C1 C2 #5 C3 63 64 64 0 112.874 108.239 4.635 0.395 0.866 C1 C2 #5 H2 63 64 5 0 123.941 126.170 -2.229 0.055 0.501 C3 C2 #5 H2 64 64 5 0 123.184 127.405 -4.221 0.220 0.546 C2 C3 #6 C4 64 64 63 0 111.921 108.239 3.682 0.251 0.866 C2 C3 #6 H3 64 64 5 0 124.699 127.405 -2.706 0.089 0.546 C4 C3 #6 H3 63 64 5 0 123.380 126.170 -2.790 0.087 0.501 S1 C4 #7 C3 44 63 64 0 111.990 108.480 3.510 0.225 0.853 S1 C4 #7 H4 44 63 5 0 120.141 126.141 -6.000 0.323 0.393 C3 C4 #7 H4 64 63 5 0 127.868 131.721 -3.853 0.193 0.577 N1 C5 #8 C1 9 3 63 1 118.937 120.054 -1.117 0.028 1.004 N1 C5 #8 C6 9 3 1 0 123.980 119.788 4.192 0.366 0.978 C1 C5 #8 C6 63 3 1 1 117.062 117.001 0.061 0.000 0.909 C5 C6 #9 H5 3 1 5 0 112.022 108.385 3.637 0.184 0.650 C5 C6 #9 H6 3 1 5 0 109.015 108.385 0.630 0.006 0.650 C5 C6 #9 H7 3 1 5 0 110.831 108.385 2.446 0.084 0.650 H5 C6 #9 H6 5 1 5 0 109.095 108.836 0.259 0.001 0.516 H5 C6 #9 H7 5 1 5 0 106.793 108.836 -2.043 0.048 0.516 H6 C6 #9 H7 5 1 5 0 109.017 108.836 0.181 0.000 0.516 N1 C7 #10 C8 9 37 37 1 121.715 121.003 0.712 0.011 0.974 N1 C7 #10 C12 9 37 37 1 119.402 121.003 -1.601 0.055 0.974 C8 C7 #10 C12 37 37 37 0 118.841 119.977 -1.136 0.019 0.669 C7 C8 #11 C9 37 37 37 0 120.076 119.977 0.099 0.000 0.669 C7 C8 #11 H8 37 37 5 0 119.945 120.571 -0.626 0.005 0.563 C9 C8 #11 H8 37 37 5 0 119.979 120.571 -0.592 0.004 0.563 C8 C9 #12 C10 37 37 37 0 120.204 119.977 0.227 0.001 0.669 C8 C9 #12 H9 37 37 5 0 119.889 120.571 -0.682 0.006 0.563 C10 C9 #12 H9 37 37 5 0 119.906 120.571 -0.665 0.005 0.563 C9 C10 #13 C11 37 37 37 0 120.143 119.977 0.166 0.000 0.669 C9 C10 #13 H10 37 37 5 0 120.021 120.571 -0.550 0.004 0.563 C11 C10 #13 H10 37 37 5 0 119.831 120.571 -0.740 0.007 0.563 C10 C11 #14 C12 37 37 37 0 119.125 119.977 -0.852 0.011 0.669 C10 C11 #14 H11 37 37 5 0 120.711 120.571 0.140 0.000 0.563 C12 C11 #14 H11 37 37 5 0 120.159 120.571 -0.412 0.002 0.563 O1 C12 #15 C7 6 37 37 0 119.508 116.495 3.013 0.189 0.968 O1 C12 #15 C11 6 37 37 0 118.925 116.495 2.430 0.123 0.968 C7 C12 #15 C11 37 37 37 0 121.566 119.977 1.589 0.037 0.669 TOTAL ANGLE STRAIN ENERGY = 5.7546 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 92.607 4.112 0.003 0.018 0.591 C4 S1 #1 C1 63 44 63 0 92.607 4.112 -0.010 -0.059 0.591 C12 O1 #2 H1 37 6 29 0 104.136 -1.273 -0.007 0.005 0.241 H1 O1 #2 C12 29 6 37 0 104.136 -1.273 0.006 -0.003 0.130 C5 N1 #3 C7 3 9 37 2 120.466 8.803 0.014 0.090 0.300 C7 N1 #3 C5 37 9 3 2 120.466 8.803 0.011 0.072 0.300 S1 C1 #4 C2 44 63 64 0 110.609 2.129 0.003 0.009 0.581 C2 C1 #4 S1 64 63 44 0 110.609 2.129 0.008 0.018 0.426 S1 C1 #4 C5 44 63 3 1 120.335 -0.146 0.003 -0.001 0.500 C5 C1 #4 S1 3 63 44 1 120.335 -0.146 0.040 -0.004 0.300 C2 C1 #4 C5 64 63 3 1 129.057 -1.008 0.008 -0.006 0.300 C5 C1 #4 C2 3 63 64 1 129.057 -1.008 0.040 -0.030 0.300 C1 C2 #5 C3 63 64 64 0 112.874 4.635 0.008 0.019 0.206 C3 C2 #5 C1 64 64 63 0 112.874 4.635 0.008 0.003 0.030 C1 C2 #5 H2 63 64 5 0 123.941 -2.229 0.008 -0.016 0.345 H2 C2 #5 C1 5 64 63 0 123.941 -2.229 0.003 -0.002 0.086 C3 C2 #5 H2 64 64 5 0 123.184 -4.221 0.008 -0.032 0.369 H2 C2 #5 C3 5 64 64 0 123.184 -4.221 0.003 -0.003 0.085 C2 C3 #6 C4 64 64 63 0 111.921 3.682 0.008 0.002 0.030 C4 C3 #6 C2 63 64 64 0 111.921 3.682 -0.002 -0.004 0.206 C2 C3 #6 H3 64 64 5 0 124.699 -2.706 0.008 -0.021 0.369 H3 C3 #6 C2 5 64 64 0 124.699 -2.706 0.003 -0.002 0.085 C4 C3 #6 H3 63 64 5 0 123.380 -2.790 -0.002 0.005 0.345 H3 C3 #6 C4 5 64 63 0 123.380 -2.790 0.003 -0.002 0.086 S1 C4 #7 C3 44 63 64 0 111.990 3.510 -0.010 -0.050 0.581 C3 C4 #7 S1 64 63 44 0 111.990 3.510 -0.002 -0.007 0.426 S1 C4 #7 H4 44 63 5 0 120.141 -6.000 -0.010 0.065 0.446 H4 C4 #7 S1 5 63 44 0 120.141 -6.000 0.001 0.000 -0.015 C3 C4 #7 H4 64 63 5 0 127.868 -3.853 -0.002 0.007 0.370 H4 C4 #7 C3 5 63 64 0 127.868 -3.853 0.001 -0.001 0.055 N1 C5 #8 C1 9 3 63 2 118.937 -1.117 0.014 -0.011 0.300 C1 C5 #8 N1 63 3 9 2 118.937 -1.117 0.040 -0.034 0.300 N1 C5 #8 C6 9 3 1 0 123.980 4.192 0.014 0.043 0.300 C6 C5 #8 N1 1 3 9 0 123.980 4.192 0.028 0.089 0.300 C1 C5 #8 C6 63 3 1 2 117.062 0.061 0.040 0.002 0.300 C6 C5 #8 C1 1 3 63 2 117.062 0.061 0.028 0.001 0.300 C5 C6 #9 H5 3 1 5 0 112.022 3.637 0.028 0.040 0.157 H5 C6 #9 C5 5 1 3 0 112.022 3.637 -0.001 -0.001 0.115 C5 C6 #9 H6 3 1 5 0 109.015 0.630 0.028 0.007 0.157 H6 C6 #9 C5 5 1 3 0 109.015 0.630 0.001 0.000 0.115 C5 C6 #9 H7 3 1 5 0 110.831 2.446 0.028 0.027 0.157 H7 C6 #9 C5 5 1 3 0 110.831 2.446 0.001 0.000 0.115 H5 C6 #9 H6 5 1 5 0 109.095 0.259 -0.001 0.000 0.115 H6 C6 #9 H5 5 1 5 0 109.095 0.259 0.001 0.000 0.115 H5 C6 #9 H7 5 1 5 0 106.793 -2.043 -0.001 0.001 0.115 H7 C6 #9 H5 5 1 5 0 106.793 -2.043 0.001 0.000 0.115 H6 C6 #9 H7 5 1 5 0 109.017 0.181 0.001 0.000 0.115 H7 C6 #9 H6 5 1 5 0 109.017 0.181 0.001 0.000 0.115 N1 C7 #10 C8 9 37 37 1 121.715 0.712 0.011 0.006 0.300 C8 C7 #10 N1 37 37 9 1 121.715 0.712 0.022 0.012 0.300 N1 C7 #10 C12 9 37 37 1 119.402 -1.601 0.011 -0.013 0.300 C12 C7 #10 N1 37 37 9 1 119.402 -1.601 0.026 -0.032 0.300 C8 C7 #10 C12 37 37 37 0 118.841 -1.136 0.022 0.026 -0.411 C12 C7 #10 C8 37 37 37 0 118.841 -1.136 0.026 0.031 -0.411 C7 C8 #11 C9 37 37 37 0 120.076 0.099 0.022 -0.002 -0.411 C9 C8 #11 C7 37 37 37 0 120.076 0.099 0.024 -0.002 -0.411 C7 C8 #11 H8 37 37 5 0 119.945 -0.626 0.022 -0.009 0.250 H8 C8 #11 C7 5 37 37 0 119.945 -0.626 0.002 -0.001 0.279 C9 C8 #11 H8 37 37 5 0 119.979 -0.592 0.024 -0.009 0.250 H8 C8 #11 C9 5 37 37 0 119.979 -0.592 0.002 -0.001 0.279 C8 C9 #12 C10 37 37 37 0 120.204 0.227 0.024 -0.006 -0.411 C10 C9 #12 C8 37 37 37 0 120.204 0.227 0.024 -0.006 -0.411 C8 C9 #12 H9 37 37 5 0 119.889 -0.682 0.024 -0.010 0.250 H9 C9 #12 C8 5 37 37 0 119.889 -0.682 0.003 -0.002 0.279 C10 C9 #12 H9 37 37 5 0 119.906 -0.665 0.024 -0.010 0.250 H9 C9 #12 C10 5 37 37 0 119.906 -0.665 0.003 -0.001 0.279 C9 C10 #13 C11 37 37 37 0 120.143 0.166 0.024 -0.004 -0.411 C11 C10 #13 C9 37 37 37 0 120.143 0.166 0.021 -0.004 -0.411 C9 C10 #13 H10 37 37 5 0 120.021 -0.550 0.024 -0.008 0.250 H10 C10 #13 C9 5 37 37 0 120.021 -0.550 0.003 -0.001 0.279 C11 C10 #13 H10 37 37 5 0 119.831 -0.740 0.021 -0.010 0.250 H10 C10 #13 C11 5 37 37 0 119.831 -0.740 0.003 -0.002 0.279 C10 C11 #14 C12 37 37 37 0 119.125 -0.852 0.021 0.018 -0.411 C12 C11 #14 C10 37 37 37 0 119.125 -0.852 0.015 0.013 -0.411 C10 C11 #14 H11 37 37 5 0 120.711 0.140 0.021 0.002 0.250 H11 C11 #14 C10 5 37 37 0 120.711 0.140 0.001 0.000 0.279 C12 C11 #14 H11 37 37 5 0 120.159 -0.412 0.015 -0.004 0.250 H11 C11 #14 C12 5 37 37 0 120.159 -0.412 0.001 0.000 0.279 O1 C12 #15 C7 6 37 37 0 119.508 3.013 -0.007 -0.042 0.830 C7 C12 #15 O1 37 37 6 0 119.508 3.013 0.026 0.068 0.339 O1 C12 #15 C11 6 37 37 0 118.925 2.430 -0.007 -0.034 0.830 C11 C12 #15 O1 37 37 6 0 118.925 2.430 0.015 0.030 0.339 C7 C12 #15 C11 37 37 37 0 121.566 1.589 0.026 -0.043 -0.411 C11 C12 #15 C7 37 37 37 0 121.566 1.589 0.015 -0.024 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1630 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 C5 #8 44 63 64 3 0.000 0.000 0.050 S1 C1 C5 C2 #5 44 63 3 64 0.000 0.000 0.050 C2 C1 C5 S1 #1 64 63 3 44 0.000 0.000 0.050 C1 C2 C3 H2 #17 63 64 64 5 -0.358 0.000 0.006 C1 C2 H2 C3 #6 63 64 5 64 0.398 0.000 0.006 C3 C2 H2 C1 #4 64 64 5 63 -0.395 0.000 0.006 C2 C3 C4 H3 #18 64 64 63 5 -0.141 0.000 0.006 C2 C3 H3 C4 #7 64 64 5 63 0.159 0.000 0.006 C4 C3 H3 C2 #5 63 64 5 64 -0.156 0.000 0.006 S1 C4 C3 H4 #19 44 63 64 5 0.137 0.000 0.014 S1 C4 H4 C3 #6 44 63 5 64 -0.146 0.000 0.014 C3 C4 H4 S1 #1 64 63 5 44 0.160 0.000 0.014 N1 C5 C1 C6 #9 9 3 63 1 -1.436 0.006 0.130 N1 C5 C6 C1 #4 9 3 1 63 1.516 0.007 0.130 C1 C5 C6 N1 #3 63 3 1 9 -1.412 0.006 0.130 N1 C7 C8 C12 #15 9 37 37 37 -2.100 0.003 0.035 N1 C7 C12 C8 #11 9 37 37 37 2.051 0.003 0.035 C8 C7 C12 N1 #3 37 37 37 9 -2.040 0.003 0.035 C7 C8 C9 H8 #23 37 37 37 5 0.184 0.000 0.015 C7 C8 H8 C9 #12 37 37 5 37 -0.184 0.000 0.015 C9 C8 H8 C7 #10 37 37 5 37 0.184 0.000 0.015 C8 C9 C10 H9 #24 37 37 37 5 0.385 0.000 0.015 C8 C9 H9 C10 #13 37 37 5 37 -0.384 0.000 0.015 C10 C9 H9 C8 #11 37 37 5 37 0.384 0.000 0.015 C9 C10 C11 H10 #25 37 37 37 5 0.743 0.000 0.015 C9 C10 H10 C11 #14 37 37 5 37 -0.743 0.000 0.015 C11 C10 H10 C9 #12 37 37 5 37 0.741 0.000 0.015 C10 C11 C12 H11 #26 37 37 37 5 0.677 0.000 0.015 C10 C11 H11 C12 #15 37 37 5 37 -0.688 0.000 0.015 C12 C11 H11 C10 #13 37 37 5 37 0.684 0.000 0.015 O1 C12 C7 C11 #14 6 37 37 37 -0.336 0.000 0.048 O1 C12 C11 C7 #10 6 37 37 37 0.334 0.000 0.048 C7 C12 C11 O1 #2 37 37 37 6 -0.343 0.000 0.048 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0295 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #4 C2 #5 C3 44 63 64 64 0 -0.202 0.000 0.000 7.000 0.000 S1 C1 #4 C2 #5 H2 44 63 64 5 0 179.366 0.001 0.000 7.000 0.000 S1 C1 #4 C5 #8 N1 44 63 3 9 1 -13.506 0.136 0.000 2.500 0.000 S1 C1 #4 C5 #8 C6 44 63 3 1 1 168.107 0.106 0.000 2.500 0.000 S1 C4 #7 C3 #6 C2 44 63 64 64 0 0.073 0.000 0.000 7.000 0.000 S1 C4 #7 C3 #6 H3 44 63 64 5 0 -179.759 0.000 0.000 7.000 0.000 O1 C12 #15 C7 #10 N1 6 37 37 9 0 -0.589 0.001 0.000 7.000 0.000 O1 C12 #15 C7 #10 C8 6 37 37 37 0 177.070 0.018 0.000 7.000 0.000 O1 C12 #15 C11 #14 C10 6 37 37 37 0 -178.378 0.006 0.000 7.000 0.000 O1 C12 #15 C11 #14 H11 6 37 37 5 0 0.839 0.002 0.000 7.000 0.000 N1 C5 #8 C1 #4 C2 9 3 63 64 1 166.536 0.136 0.000 2.500 0.000 N1 C5 #8 C6 #9 H5 9 3 1 5 0 28.497 0.253 0.000 0.400 0.300 N1 C5 #8 C6 #9 H6 9 3 1 5 0 -92.343 0.568 0.000 0.400 0.300 N1 C5 #8 C6 #9 H7 9 3 1 5 0 147.664 0.283 0.000 0.400 0.300 N1 C7 #10 C8 #11 C9 9 37 37 37 0 179.836 0.000 0.000 7.000 0.000 N1 C7 #10 C8 #11 H8 9 37 37 5 0 0.049 0.000 0.000 7.000 0.000 N1 C7 #10 C12 #15 C11 9 37 37 37 0 179.805 0.000 0.000 7.000 0.000 C1 S1 #1 C4 #7 C3 63 44 63 64 0 -0.161 0.000 0.000 7.000 0.000 C1 S1 #1 C4 #7 H4 63 44 63 5 0 179.997 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 C4 63 64 64 63 0 0.086 0.000 0.000 7.000 0.000 C1 C2 #5 C3 #6 H3 63 64 64 5 0 179.915 0.000 0.000 7.000 0.000 C1 C5 #8 N1 #3 C7 63 3 9 37 0 -177.570 0.029 0.000 16.000 0.000 C1 C5 #8 C6 #9 H5 63 3 1 5 2 -153.205 0.247 0.000 0.500 0.350 C1 C5 #8 C6 #9 H6 63 3 1 5 2 85.954 0.636 0.000 0.500 0.350 C1 C5 #8 C6 #9 H7 63 3 1 5 2 -34.038 0.295 0.000 0.500 0.350 C2 C1 #4 S1 #1 C4 64 63 44 63 0 0.207 0.000 0.000 7.000 0.000 C2 C1 #4 C5 #8 C6 64 63 3 1 1 -11.850 0.105 0.000 2.500 0.000 C2 C3 #6 C4 #7 H4 64 64 63 5 0 179.900 0.000 0.000 7.000 0.000 C3 C2 #5 C1 #4 C5 64 64 63 3 0 179.758 0.000 0.000 7.000 0.000 C4 S1 #1 C1 #4 C5 63 44 63 3 0 -179.758 0.000 0.000 7.000 0.000 C4 C3 #6 C2 #5 H2 63 64 64 5 0 -179.486 0.001 0.000 7.000 0.000 C5 N1 #3 C7 #10 C8 3 9 37 37 1 79.157 1.736 0.000 1.800 0.000 C5 N1 #3 C7 #10 C12 3 9 37 37 1 -103.254 1.705 0.000 1.800 0.000 C5 C1 #4 C2 #5 H2 3 63 64 5 0 -0.674 0.001 0.000 7.000 0.000 C6 C5 #8 N1 #3 C7 1 3 9 37 0 0.698 0.002 0.000 16.000 0.000 C7 C8 #11 C9 #12 C10 37 37 37 37 0 -0.686 0.001 0.000 7.000 0.000 C7 C8 #11 C9 #12 H9 37 37 37 5 0 179.758 0.000 0.000 7.000 0.000 C7 C12 #15 O1 #2 H1 37 37 6 29 0 -9.218 0.072 0.000 2.801 0.000 C7 C12 #15 C11 #14 C10 37 37 37 37 0 1.230 0.003 0.000 7.000 0.000 C7 C12 #15 C11 #14 H11 37 37 37 5 0 -179.554 0.000 0.000 7.000 0.000 C8 C7 #10 C12 #15 C11 37 37 37 37 0 -2.536 0.014 0.000 7.000 0.000 C8 C9 #12 C10 #13 C11 37 37 37 37 0 -0.645 0.001 0.000 7.000 0.000 C8 C9 #12 C10 #13 H10 37 37 37 5 0 -179.787 0.000 0.000 7.000 0.000 C9 C8 #11 C7 #10 C12 37 37 37 37 0 2.234 0.011 0.000 7.000 0.000 C9 C10 #13 C11 #14 C12 37 37 37 37 0 0.379 0.000 0.000 7.000 0.000 C9 C10 #13 C11 #14 H11 37 37 37 5 0 -178.833 0.003 0.000 7.000 0.000 C10 C9 #12 C8 #11 H8 37 37 37 5 0 179.102 0.002 0.000 7.000 0.000 C11 C10 #13 C9 #12 H9 37 37 37 5 0 178.910 0.003 0.000 7.000 0.000 C11 C12 #15 O1 #2 H1 37 37 6 29 0 170.398 0.078 0.000 2.801 0.000 C12 C7 #10 C8 #11 H8 37 37 37 5 0 -177.554 0.013 0.000 7.000 0.000 C12 C11 #14 C10 #13 H10 37 37 37 5 0 179.522 0.000 0.000 7.000 0.000 H2 C2 #5 C3 #6 H3 5 64 64 5 0 0.343 0.000 0.000 7.000 0.000 H3 C3 #6 C4 #7 H4 5 64 63 5 0 0.068 0.000 0.000 7.000 0.000 H8 C8 #11 C9 #12 H9 5 37 37 5 0 -0.454 0.000 0.000 7.000 0.000 H9 C9 #12 C10 #13 H10 5 37 37 5 0 -0.231 0.000 0.000 7.000 0.000 H10 C10 #13 C11 #14 H11 5 37 37 5 0 0.310 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.4686 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 30.587 23.959 49.769 -25.810 0.240 6.387 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 S1 #1 4.830 -0.062 0.012 -0.074 2.899 4.057 0.117 N1 #3 S1 #1 2.998 2.926 4.916 -1.990 4.112 4.127 0.126 N1 #3 O1 #2 2.764 1.118 2.048 -0.930 29.642 3.682 0.073 C2 #5 N1 #3 3.694 -0.040 0.189 -0.229 6.277 4.015 0.066 C4 #7 N1 #3 4.502 -0.048 0.015 -0.063 5.048 4.015 0.066 C5 #8 O1 #2 3.526 -0.047 0.172 -0.219 -23.442 3.799 0.067 C5 #8 C3 #6 3.767 -0.040 0.191 -0.231 -4.639 4.095 0.067 C5 #8 C4 #7 3.904 -0.060 0.122 -0.183 -3.284 4.095 0.067 C6 #9 S1 #1 4.136 -0.128 0.147 -0.274 -0.290 4.180 0.128 C6 #9 O1 #2 4.075 -0.057 0.025 -0.082 -2.615 3.771 0.068 C6 #9 C2 #5 3.050 1.063 1.931 -0.868 -0.735 4.075 0.067 C6 #9 C3 #6 4.453 -0.053 0.021 -0.074 -0.675 4.075 0.067 C7 #10 S1 #1 4.391 -0.130 0.098 -0.228 -1.071 4.286 0.134 C7 #10 C1 #4 3.690 0.019 0.330 -0.312 -0.536 4.193 0.068 C7 #10 C6 #9 2.865 2.240 3.533 -1.293 0.933 4.075 0.067 C8 #11 O1 #2 3.658 -0.045 0.158 -0.202 5.366 3.936 0.063 C8 #11 C1 #4 4.486 -0.059 0.028 -0.087 0.494 4.193 0.068 C8 #11 C5 #8 3.163 0.695 1.409 -0.714 -5.512 4.095 0.067 C8 #11 C6 #9 3.339 0.253 0.739 -0.485 -0.897 4.075 0.067 C9 #12 O1 #2 4.141 -0.057 0.032 -0.090 6.328 3.936 0.063 C9 #12 N1 #3 3.717 -0.045 0.175 -0.220 6.238 4.015 0.066 C9 #12 C5 #8 4.439 -0.055 0.023 -0.079 -5.259 4.095 0.067 C9 #12 C6 #9 4.365 -0.057 0.027 -0.085 -0.688 4.075 0.067 C10 #13 O1 #2 3.646 -0.043 0.164 -0.207 5.383 3.936 0.063 C10 #13 N1 #3 4.204 -0.062 0.037 -0.098 7.365 4.015 0.066 C10 #13 C7 #10 2.801 3.878 5.705 -1.827 -2.346 4.193 0.068 C11 #14 N1 #3 3.704 -0.042 0.182 -0.224 6.259 4.015 0.066 C11 #14 C5 #8 4.546 -0.050 0.017 -0.067 -5.137 4.095 0.067 C11 #14 C6 #9 4.624 -0.045 0.013 -0.058 -0.650 4.075 0.067 C11 #14 C8 #11 2.801 3.870 5.694 -1.824 1.965 4.193 0.068 C12 #15 S1 #1 5.146 -0.068 0.012 -0.080 -0.422 4.286 0.134 C12 #15 C1 #4 4.600 -0.053 0.020 -0.074 -0.265 4.193 0.068 C12 #15 C5 #8 3.310 0.332 0.865 -0.533 2.899 4.095 0.067 C12 #15 C6 #9 3.670 -0.018 0.245 -0.263 0.449 4.075 0.067 C12 #15 C9 #12 2.772 4.277 6.226 -1.948 -1.092 4.193 0.068 H1 #16 N1 #3 2.169 0.031 0.135 -0.104 -42.365 2.561 0.018 H1 #16 C5 #8 2.911 0.006 0.155 -0.148 23.923 3.299 0.033 H1 #16 C7 #10 2.320 1.460 2.200 -0.740 8.463 3.403 0.031 H1 #16 C8 #11 3.703 -0.026 0.010 -0.036 -5.972 3.403 0.031 H1 #16 C11 #14 3.139 -0.020 0.086 -0.106 -5.271 3.403 0.031 H2 #17 S1 #1 3.609 -0.026 0.129 -0.155 -0.817 3.929 0.044 H2 #17 C4 #7 3.343 0.006 0.117 -0.112 -1.211 3.793 0.025 H2 #17 C5 #8 2.921 0.149 0.375 -0.226 5.959 3.633 0.027 H2 #17 C6 #9 2.837 0.213 0.476 -0.263 1.052 3.599 0.028 H3 #18 S1 #1 3.606 -0.025 0.131 -0.156 -0.817 3.929 0.044 H3 #18 C1 #4 3.370 0.001 0.107 -0.106 -0.492 3.793 0.025 H3 #18 H2 #17 2.636 0.001 0.095 -0.094 2.086 2.970 0.022 H4 #19 C1 #4 3.530 -0.018 0.061 -0.078 -0.470 3.793 0.025 H4 #19 C2 #5 3.369 0.001 0.107 -0.106 -1.639 3.793 0.025 H4 #19 H3 #18 2.635 0.001 0.095 -0.094 2.087 2.970 0.022 H5 #20 O1 #2 3.564 -0.030 0.014 -0.045 0.000 3.325 0.035 H5 #20 N1 #3 2.708 0.300 0.621 -0.322 0.000 3.489 0.031 H5 #20 C1 #4 3.437 -0.009 0.084 -0.093 0.000 3.793 0.025 H5 #20 C7 #10 2.566 1.238 1.848 -0.610 0.000 3.793 0.025 H5 #20 C8 #11 3.042 0.140 0.346 -0.206 0.000 3.793 0.025 H5 #20 C9 #12 3.794 -0.025 0.025 -0.049 0.000 3.793 0.025 H5 #20 C11 #14 3.805 -0.025 0.024 -0.048 0.000 3.793 0.025 H5 #20 C12 #15 3.053 0.131 0.332 -0.201 0.000 3.793 0.025 H6 #21 N1 #3 3.019 0.025 0.185 -0.160 0.000 3.489 0.031 H6 #21 C1 #4 3.007 0.171 0.392 -0.222 0.000 3.793 0.025 H6 #21 C2 #5 3.293 0.017 0.140 -0.123 0.000 3.793 0.025 H6 #21 C7 #10 3.278 0.021 0.148 -0.127 0.000 3.793 0.025 H6 #21 C8 #11 3.308 0.013 0.133 -0.120 0.000 3.793 0.025 H6 #21 H2 #17 2.891 -0.021 0.030 -0.051 0.000 2.970 0.022 H7 #22 S1 #1 4.309 -0.035 0.013 -0.049 0.000 3.929 0.044 H7 #22 N1 #3 3.322 -0.028 0.058 -0.086 0.000 3.489 0.031 H7 #22 C1 #4 2.676 0.796 1.263 -0.467 0.000 3.793 0.025 H7 #22 C2 #5 2.774 0.525 0.897 -0.371 0.000 3.793 0.025 H7 #22 C7 #10 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025 H7 #22 H2 #17 2.363 0.141 0.331 -0.190 0.000 2.970 0.022 H8 #23 N1 #3 2.688 0.335 0.673 -0.338 -8.583 3.489 0.031 H8 #23 C5 #8 3.188 0.010 0.138 -0.129 7.291 3.633 0.027 H8 #23 C6 #9 3.395 -0.024 0.059 -0.082 0.882 3.599 0.028 H8 #23 C10 #13 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H8 #23 C11 #14 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H8 #23 C12 #15 3.395 -0.004 0.098 -0.101 0.895 3.793 0.025 H8 #23 H6 #21 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #24 C7 #10 3.405 -0.005 0.094 -0.099 1.936 3.793 0.025 H9 #24 C11 #14 3.404 -0.005 0.095 -0.100 -1.622 3.793 0.025 H9 #24 C12 #15 3.860 -0.024 0.020 -0.044 1.051 3.793 0.025 H9 #24 H8 #23 2.482 0.053 0.191 -0.138 2.213 2.970 0.022 H10 #25 C7 #10 3.888 -0.024 0.018 -0.042 2.264 3.793 0.025 H10 #25 C8 #11 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025 H10 #25 C12 #15 3.387 -0.002 0.101 -0.103 0.897 3.793 0.025 H10 #25 H9 #24 2.484 0.052 0.190 -0.138 2.212 2.970 0.022 H11 #26 O1 #2 2.609 0.287 0.627 -0.340 -7.481 3.325 0.035 H11 #26 C7 #10 3.414 -0.006 0.091 -0.098 1.930 3.793 0.025 H11 #26 C8 #11 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H11 #26 C9 #12 3.408 -0.005 0.093 -0.099 -1.620 3.793 0.025 H11 #26 H10 #25 2.490 0.049 0.185 -0.136 2.206 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-PHENYL-1,2,3-TRIAZOLO(4,5-B)PYRAZINE 981051420 New Structure Name/Conformational Index: SICSEC RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC EXOCYCLIC MULT BOND 4 3 EXOCYCLIC MULT BOND 5 1 SUBRING 2 ALSO RECOGNIZED AS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5A N2 #2 NPYL N3 #3 N5A C1 #4 C5B C2 #5 C5B N4 #6 NPYD C3 #7 CB C4 #8 CB N5 #9 NPYD C5 #10 CB C6 #11 CB C7 #12 CB C8 #13 CB C9 #14 CB C10 #15 CB H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 65 N2 #2 39 N3 #3 65 C1 #4 64 C2 #5 64 N4 #6 38 C3 #7 37 C4 #8 37 N5 #9 38 C5 #10 37 C6 #11 37 C7 #12 37 C8 #13 37 C9 #14 37 C10 #15 37 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C1 #4 0.000 C2 #5 0.000 N4 #6 0.000 C3 #7 0.000 C4 #8 0.000 N5 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.707 N2 #2 0.859 N3 #3 -0.707 C1 #4 0.545 C2 #5 0.545 N4 #6 -0.566 C3 #7 0.160 C4 #8 0.160 N5 #9 -0.566 C5 #10 -0.023 C6 #11 -0.150 C7 #12 -0.150 C8 #13 -0.150 C9 #14 -0.150 C10 #15 -0.150 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150 H6 #21 0.150 H7 #22 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 73.44745 Bond Stretching 3.82049 Angle Bending 3.29804 Out-of-Plane Bending 0.00000 Stretch-Bend 0.13795 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 55.94978 vdW Attraction -24.19367 Net vdW 31.75611 Electrostatic 34.43486 RMS gradient = 3.06E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 65 39 0 1.361 1.339 0.022 0.185 5.513 N1 #1 C2 #5 65 64 0 1.331 1.335 -0.004 0.009 8.258 N2 #2 N3 #3 39 65 0 1.361 1.339 0.022 0.185 5.513 N2 #2 C5 #10 39 37 1 1.422 1.388 0.034 0.447 5.650 N3 #3 C1 #4 65 64 0 1.331 1.335 -0.004 0.010 8.258 C1 #4 C2 #5 64 64 0 1.444 1.418 0.026 0.198 4.313 C1 #4 N4 #6 64 38 0 1.363 1.340 0.023 0.258 6.978 C2 #5 N5 #9 64 38 0 1.363 1.340 0.023 0.257 6.978 N4 #6 C3 #7 38 37 0 1.361 1.333 0.028 0.304 5.737 C3 #7 C4 #8 37 37 0 1.401 1.374 0.027 0.283 5.573 C3 #7 H1 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #8 N5 #9 37 38 0 1.361 1.333 0.028 0.301 5.737 C4 #8 H2 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #10 C6 #11 37 37 0 1.403 1.374 0.029 0.316 5.573 C5 #10 C10 #15 37 37 0 1.403 1.374 0.029 0.316 5.573 C6 #11 C7 #12 37 37 0 1.396 1.374 0.022 0.193 5.573 C6 #11 H3 #18 37 5 0 1.089 1.084 0.005 0.008 5.306 C7 #12 C8 #13 37 37 0 1.395 1.374 0.021 0.163 5.573 C7 #12 H4 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #13 C9 #14 37 37 0 1.395 1.374 0.021 0.164 5.573 C8 #13 H5 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #14 C10 #15 37 37 0 1.397 1.374 0.023 0.194 5.573 C9 #14 H6 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #15 H7 #22 37 5 0 1.089 1.084 0.005 0.008 5.306 TOTAL BOND STRAIN ENERGY = 3.8205 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 39 65 64 0 101.893 101.550 0.343 0.004 1.738 N1 N2 #2 N3 65 39 65 0 117.472 116.898 0.574 0.011 1.462 N1 N2 #2 C5 65 39 37 1 121.267 121.090 0.177 0.001 1.080 N3 N2 #2 C5 65 39 37 1 121.261 121.090 0.171 0.001 1.080 N2 N3 #3 C1 39 65 64 0 101.895 101.550 0.345 0.005 1.738 N3 C1 #4 C2 65 64 64 0 109.373 113.570 -4.197 0.364 0.916 N3 C1 #4 N4 65 64 38 0 126.607 127.335 -0.728 0.012 0.989 C2 C1 #4 N4 64 64 38 0 124.020 129.014 -4.994 0.485 0.858 N1 C2 #5 C1 65 64 64 0 109.367 113.570 -4.203 0.365 0.916 N1 C2 #5 N5 65 64 38 0 126.603 127.335 -0.732 0.012 0.989 C1 C2 #5 N5 64 64 38 0 124.030 129.014 -4.984 0.483 0.858 C1 N4 #6 C3 64 38 37 0 110.792 111.032 -0.240 0.002 1.207 N4 C3 #7 C4 38 37 37 0 125.182 126.139 -0.957 0.012 0.596 N4 C3 #7 H1 38 37 5 0 114.725 115.588 -0.863 0.011 0.693 C4 C3 #7 H1 37 37 5 0 120.093 120.571 -0.478 0.003 0.563 C3 C4 #8 N5 37 37 38 0 125.183 126.139 -0.956 0.012 0.596 C3 C4 #8 H2 37 37 5 0 120.081 120.571 -0.490 0.003 0.563 N5 C4 #8 H2 38 37 5 0 114.736 115.588 -0.852 0.011 0.693 C2 N5 #9 C4 64 38 37 0 110.793 111.032 -0.239 0.002 1.207 N2 C5 #10 C6 39 37 37 1 120.135 114.622 5.513 0.691 1.078 N2 C5 #10 C10 39 37 37 1 120.139 114.622 5.517 0.691 1.078 C6 C5 #10 C10 37 37 37 0 119.727 119.977 -0.250 0.001 0.669 C5 C6 #11 C7 37 37 37 0 119.943 119.977 -0.034 0.000 0.669 C5 C6 #11 H3 37 37 5 0 121.227 120.571 0.656 0.005 0.563 C7 C6 #11 H3 37 37 5 0 118.830 120.571 -1.741 0.038 0.563 C6 C7 #12 C8 37 37 37 0 120.134 119.977 0.157 0.000 0.669 C6 C7 #12 H4 37 37 5 0 119.899 120.571 -0.672 0.006 0.563 C8 C7 #12 H4 37 37 5 0 119.967 120.571 -0.604 0.005 0.563 C7 C8 #13 C9 37 37 37 0 120.122 119.977 0.145 0.000 0.669 C7 C8 #13 H5 37 37 5 0 119.941 120.571 -0.630 0.005 0.563 C9 C8 #13 H5 37 37 5 0 119.937 120.571 -0.634 0.005 0.563 C8 C9 #14 C10 37 37 37 0 120.135 119.977 0.158 0.000 0.669 C8 C9 #14 H6 37 37 5 0 119.971 120.571 -0.600 0.004 0.563 C10 C9 #14 H6 37 37 5 0 119.894 120.571 -0.677 0.006 0.563 C5 C10 #15 C9 37 37 37 0 119.939 119.977 -0.038 0.000 0.669 C5 C10 #15 H7 37 37 5 0 121.226 120.571 0.655 0.005 0.563 C9 C10 #15 H7 37 37 5 0 118.835 120.571 -1.736 0.038 0.563 TOTAL ANGLE STRAIN ENERGY = 3.2980 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 39 65 64 0 101.893 0.343 0.022 0.010 0.528 C2 N1 #1 N2 64 65 39 0 101.893 0.343 -0.004 -0.002 0.644 N1 N2 #2 N3 65 39 65 0 117.472 0.574 0.022 0.022 0.706 N3 N2 #2 N1 65 39 65 0 117.472 0.574 0.022 0.022 0.706 N1 N2 #2 C5 65 39 37 1 121.267 0.177 0.022 0.003 0.300 C5 N2 #2 N1 37 39 65 1 121.267 0.177 0.034 0.005 0.300 N3 N2 #2 C5 65 39 37 1 121.261 0.171 0.022 0.003 0.300 C5 N2 #2 N3 37 39 65 1 121.261 0.171 0.034 0.004 0.300 N2 N3 #3 C1 39 65 64 0 101.895 0.345 0.022 0.010 0.528 C1 N3 #3 N2 64 65 39 0 101.895 0.345 -0.004 -0.002 0.644 N3 C1 #4 C2 65 64 64 0 109.373 -4.197 -0.004 0.017 0.403 C2 C1 #4 N3 64 64 65 0 109.373 -4.197 0.026 -0.022 0.079 N3 C1 #4 N4 65 64 38 0 126.607 -0.728 -0.004 0.002 0.300 N4 C1 #4 N3 38 64 65 0 126.607 -0.728 0.023 -0.013 0.300 C2 C1 #4 N4 64 64 38 0 124.020 -4.994 0.026 -0.098 0.300 N4 C1 #4 C2 38 64 64 0 124.020 -4.994 0.023 -0.087 0.300 N1 C2 #5 C1 65 64 64 0 109.367 -4.203 -0.004 0.017 0.403 C1 C2 #5 N1 64 64 65 0 109.367 -4.203 0.026 -0.022 0.079 N1 C2 #5 N5 65 64 38 0 126.603 -0.732 -0.004 0.002 0.300 N5 C2 #5 N1 38 64 65 0 126.603 -0.732 0.023 -0.013 0.300 C1 C2 #5 N5 64 64 38 0 124.030 -4.984 0.026 -0.097 0.300 N5 C2 #5 C1 38 64 64 0 124.030 -4.984 0.023 -0.087 0.300 C1 N4 #6 C3 64 38 37 0 110.792 -0.240 0.023 -0.004 0.300 C3 N4 #6 C1 37 38 64 0 110.792 -0.240 0.028 -0.005 0.300 N4 C3 #7 C4 38 37 37 0 125.182 -0.957 0.028 0.031 -0.466 C4 C3 #7 N4 37 37 38 0 125.182 -0.957 0.027 0.028 -0.424 N4 C3 #7 H1 38 37 5 0 114.725 -0.863 0.028 -0.024 0.389 H1 C3 #7 N4 5 37 38 0 114.725 -0.863 0.003 -0.002 0.267 C4 C3 #7 H1 37 37 5 0 120.093 -0.478 0.027 -0.008 0.250 H1 C3 #7 C4 5 37 37 0 120.093 -0.478 0.003 -0.001 0.279 C3 C4 #8 N5 37 37 38 0 125.183 -0.956 0.027 0.028 -0.424 N5 C4 #8 C3 38 37 37 0 125.183 -0.956 0.028 0.031 -0.466 C3 C4 #8 H2 37 37 5 0 120.081 -0.490 0.027 -0.008 0.250 H2 C4 #8 C3 5 37 37 0 120.081 -0.490 0.003 -0.001 0.279 N5 C4 #8 H2 38 37 5 0 114.736 -0.852 0.028 -0.023 0.389 H2 C4 #8 N5 5 37 38 0 114.736 -0.852 0.003 -0.002 0.267 C2 N5 #9 C4 64 38 37 0 110.793 -0.239 0.023 -0.004 0.300 C4 N5 #9 C2 37 38 64 0 110.793 -0.239 0.028 -0.005 0.300 N2 C5 #10 C6 39 37 37 2 120.135 5.513 0.034 0.143 0.300 C6 C5 #10 N2 37 37 39 2 120.135 5.513 0.029 0.120 0.300 N2 C5 #10 C10 39 37 37 2 120.139 5.517 0.034 0.143 0.300 C10 C5 #10 N2 37 37 39 2 120.139 5.517 0.029 0.120 0.300 C6 C5 #10 C10 37 37 37 0 119.727 -0.250 0.029 0.007 -0.411 C10 C5 #10 C6 37 37 37 0 119.727 -0.250 0.029 0.007 -0.411 C5 C6 #11 C7 37 37 37 0 119.943 -0.034 0.029 0.001 -0.411 C7 C6 #11 C5 37 37 37 0 119.943 -0.034 0.022 0.001 -0.411 C5 C6 #11 H3 37 37 5 0 121.227 0.656 0.029 0.012 0.250 H3 C6 #11 C5 5 37 37 0 121.227 0.656 0.005 0.002 0.279 C7 C6 #11 H3 37 37 5 0 118.830 -1.741 0.022 -0.025 0.250 H3 C6 #11 C7 5 37 37 0 118.830 -1.741 0.005 -0.006 0.279 C6 C7 #12 C8 37 37 37 0 120.134 0.157 0.022 -0.004 -0.411 C8 C7 #12 C6 37 37 37 0 120.134 0.157 0.021 -0.003 -0.411 C6 C7 #12 H4 37 37 5 0 119.899 -0.672 0.022 -0.009 0.250 H4 C7 #12 C6 5 37 37 0 119.899 -0.672 0.003 -0.002 0.279 C8 C7 #12 H4 37 37 5 0 119.967 -0.604 0.021 -0.008 0.250 H4 C7 #12 C8 5 37 37 0 119.967 -0.604 0.003 -0.001 0.279 C7 C8 #13 C9 37 37 37 0 120.122 0.145 0.021 -0.003 -0.411 C9 C8 #13 C7 37 37 37 0 120.122 0.145 0.021 -0.003 -0.411 C7 C8 #13 H5 37 37 5 0 119.941 -0.630 0.021 -0.008 0.250 H5 C8 #13 C7 5 37 37 0 119.941 -0.630 0.003 -0.001 0.279 C9 C8 #13 H5 37 37 5 0 119.937 -0.634 0.021 -0.008 0.250 H5 C8 #13 C9 5 37 37 0 119.937 -0.634 0.003 -0.001 0.279 C8 C9 #14 C10 37 37 37 0 120.135 0.158 0.021 -0.003 -0.411 C10 C9 #14 C8 37 37 37 0 120.135 0.158 0.023 -0.004 -0.411 C8 C9 #14 H6 37 37 5 0 119.971 -0.600 0.021 -0.008 0.250 H6 C9 #14 C8 5 37 37 0 119.971 -0.600 0.003 -0.001 0.279 C10 C9 #14 H6 37 37 5 0 119.894 -0.677 0.023 -0.010 0.250 H6 C9 #14 C10 5 37 37 0 119.894 -0.677 0.003 -0.002 0.279 C5 C10 #15 C9 37 37 37 0 119.939 -0.038 0.029 0.001 -0.411 C9 C10 #15 C5 37 37 37 0 119.939 -0.038 0.023 0.001 -0.411 C5 C10 #15 H7 37 37 5 0 121.226 0.655 0.029 0.012 0.250 H7 C10 #15 C5 5 37 37 0 121.226 0.655 0.005 0.002 0.279 C9 C10 #15 H7 37 37 5 0 118.835 -1.736 0.023 -0.025 0.250 H7 C10 #15 C9 5 37 37 0 118.835 -1.736 0.005 -0.006 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1379 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 N3 C5 #10 65 39 65 37 0.000 0.000 0.020 N1 N2 C5 N3 #3 65 39 37 65 0.000 0.000 0.020 N3 N2 C5 N1 #1 65 39 37 65 0.000 0.000 0.020 N3 C1 C2 N4 #6 65 64 64 38 0.000 0.000 0.040 N3 C1 N4 C2 #5 65 64 38 64 0.000 0.000 0.040 C2 C1 N4 N3 #3 64 64 38 65 0.000 0.000 0.040 N1 C2 C1 N5 #9 65 64 64 38 0.000 0.000 0.040 N1 C2 N5 C1 #4 65 64 38 64 0.000 0.000 0.040 C1 C2 N5 N1 #1 64 64 38 65 0.000 0.000 0.040 N4 C3 C4 H1 #16 38 37 37 5 0.000 0.000 0.046 N4 C3 H1 C4 #8 38 37 5 37 0.000 0.000 0.046 C4 C3 H1 N4 #6 37 37 5 38 0.000 0.000 0.046 C3 C4 N5 H2 #17 37 37 38 5 0.000 0.000 0.046 C3 C4 H2 N5 #9 37 37 5 38 0.000 0.000 0.046 N5 C4 H2 C3 #7 38 37 5 37 0.000 0.000 0.046 N2 C5 C6 C10 #15 39 37 37 37 0.000 0.000 0.035 N2 C5 C10 C6 #11 39 37 37 37 0.000 0.000 0.035 C6 C5 C10 N2 #2 37 37 37 39 0.000 0.000 0.035 C5 C6 C7 H3 #18 37 37 37 5 0.000 0.000 0.015 C5 C6 H3 C7 #12 37 37 5 37 0.000 0.000 0.015 C7 C6 H3 C5 #10 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H4 #19 37 37 37 5 0.000 0.000 0.015 C6 C7 H4 C8 #13 37 37 5 37 0.000 0.000 0.015 C8 C7 H4 C6 #11 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H5 #20 37 37 37 5 0.000 0.000 0.015 C7 C8 H5 C9 #14 37 37 5 37 0.000 0.000 0.015 C9 C8 H5 C7 #12 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H6 #21 37 37 37 5 0.000 0.000 0.015 C8 C9 H6 C10 #15 37 37 5 37 0.000 0.000 0.015 C10 C9 H6 C8 #13 37 37 5 37 0.000 0.000 0.015 C5 C10 C9 H7 #22 37 37 37 5 0.000 0.000 0.015 C5 C10 H7 C9 #14 37 37 5 37 0.000 0.000 0.015 C9 C10 H7 C5 #10 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 N3 #3 C1 65 39 65 64 0 0.002 0.000 0.000 4.000 0.000 N1 N2 #2 C5 #10 C6 65 39 37 37 1 -0.004 0.000 0.000 6.000 0.000 N1 N2 #2 C5 #10 C10 65 39 37 37 1 179.997 0.000 0.000 6.000 0.000 N1 C2 #5 C1 #4 N3 65 64 64 65 0 0.000 0.000 0.000 7.000 0.000 N1 C2 #5 C1 #4 N4 65 64 64 38 0 -179.999 0.000 0.000 7.000 0.000 N1 C2 #5 N5 #9 C4 65 64 38 37 0 180.000 0.000 0.000 7.000 0.000 N2 N1 #1 C2 #5 C1 39 65 64 64 0 0.001 0.000 0.000 7.000 0.000 N2 N1 #1 C2 #5 N5 39 65 64 38 0 -179.999 0.000 0.000 7.000 0.000 N2 N3 #3 C1 #4 C2 39 65 64 64 0 -0.001 0.000 0.000 7.000 0.000 N2 N3 #3 C1 #4 N4 39 65 64 38 0 179.998 0.000 0.000 7.000 0.000 N2 C5 #10 C6 #11 C7 39 37 37 37 0 179.999 0.000 0.000 7.000 0.000 N2 C5 #10 C6 #11 H3 39 37 37 5 0 0.004 0.000 0.000 7.000 0.000 N2 C5 #10 C10 #15 C9 39 37 37 37 0 179.995 0.000 0.000 7.000 0.000 N2 C5 #10 C10 #15 H7 39 37 37 5 0 0.002 0.000 0.000 7.000 0.000 N3 N2 #2 N1 #1 C2 65 39 65 64 0 -0.002 0.000 0.000 4.000 0.000 N3 N2 #2 C5 #10 C6 65 39 37 37 1 179.999 0.000 0.000 6.000 0.000 N3 N2 #2 C5 #10 C10 65 39 37 37 1 0.001 0.000 0.000 6.000 0.000 N3 C1 #4 C2 #5 N5 65 64 64 38 0 180.000 0.000 0.000 7.000 0.000 N3 C1 #4 N4 #6 C3 65 64 38 37 0 179.999 0.000 0.000 7.000 0.000 C1 N3 #3 N2 #2 C5 64 65 39 37 0 179.999 0.000 0.000 4.000 0.000 C1 C2 #5 N5 #9 C4 64 64 38 37 0 0.001 0.000 0.000 7.000 0.000 C1 N4 #6 C3 #7 C4 64 38 37 37 0 0.003 0.000 0.000 7.000 0.000 C1 N4 #6 C3 #7 H1 64 38 37 5 0 179.999 0.000 0.000 7.000 0.000 C2 N1 #1 N2 #2 C5 64 65 39 37 0 -179.998 0.000 0.000 4.000 0.000 C2 C1 #4 N4 #6 C3 64 64 38 37 0 -0.002 0.000 0.000 7.000 0.000 C2 N5 #9 C4 #8 C3 64 38 37 37 0 0.000 0.000 0.000 7.000 0.000 C2 N5 #9 C4 #8 H2 64 38 37 5 0 179.999 0.000 0.000 7.000 0.000 N4 C1 #4 C2 #5 N5 38 64 64 38 0 0.000 0.000 0.000 7.000 0.000 N4 C3 #7 C4 #8 N5 38 37 37 38 0 -0.002 0.000 0.000 7.000 0.000 N4 C3 #7 C4 #8 H2 38 37 37 5 0 179.999 0.000 0.000 7.000 0.000 N5 C4 #8 C3 #7 H1 38 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 C8 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C5 C6 #11 C7 #12 H4 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 C8 37 37 37 37 0 0.007 0.000 0.000 7.000 0.000 C5 C10 #15 C9 #14 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C6 C5 #10 C10 #15 C9 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C6 C5 #10 C10 #15 H7 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C6 C7 #12 C8 #13 C9 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C6 C7 #12 C8 #13 H5 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C7 C6 #11 C5 #10 C10 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C7 C8 #13 C9 #14 C10 37 37 37 37 0 -0.006 0.000 0.000 7.000 0.000 C7 C8 #13 C9 #14 H6 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C8 C7 #12 C6 #11 H3 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C8 C9 #14 C10 #15 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C9 C8 #13 C7 #12 H4 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C10 C5 #10 C6 #11 H3 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C10 C9 #14 C8 #13 H5 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 H1 C3 #7 C4 #8 H2 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 H3 C6 #11 C7 #12 H4 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H4 C7 #12 C8 #13 H5 5 37 37 5 0 -0.006 0.000 0.000 7.000 0.000 H5 C8 #13 C9 #14 H6 5 37 37 5 0 0.009 0.000 0.000 7.000 0.000 H6 C9 #14 C10 #15 H7 5 37 37 5 0 -0.008 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 66.191 31.756 55.950 -24.194 34.435 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #6 N1 #1 3.564 -0.054 0.169 -0.224 27.567 3.816 0.072 N4 #6 N2 #2 3.430 0.005 0.316 -0.310 -34.797 3.869 0.071 C3 #7 N1 #1 3.963 -0.067 0.091 -0.158 -9.357 4.055 0.068 C3 #7 N2 #2 4.262 -0.065 0.041 -0.106 10.584 4.095 0.069 C3 #7 N3 #3 3.528 0.042 0.378 -0.336 -7.871 4.055 0.068 C3 #7 C2 #5 2.655 6.353 8.913 -2.560 8.025 4.193 0.068 C4 #8 N1 #1 3.528 0.042 0.378 -0.336 -7.871 4.055 0.068 C4 #8 N2 #2 4.262 -0.065 0.041 -0.106 10.584 4.095 0.069 C4 #8 N3 #3 3.963 -0.067 0.091 -0.158 -9.357 4.055 0.068 C4 #8 C1 #4 2.655 6.351 8.910 -2.559 8.025 4.193 0.068 N5 #9 N2 #2 3.430 0.005 0.316 -0.310 -34.797 3.869 0.071 N5 #9 N3 #3 3.564 -0.054 0.169 -0.224 27.568 3.816 0.072 N5 #9 N4 #6 2.969 0.477 1.116 -0.639 26.424 3.735 0.072 C5 #10 C1 #4 3.460 0.222 0.695 -0.472 -0.889 4.193 0.068 C5 #10 C2 #5 3.461 0.222 0.694 -0.472 -0.889 4.193 0.068 C6 #11 N1 #1 2.833 2.448 3.821 -1.374 9.157 4.055 0.068 C6 #11 N3 #3 3.698 -0.032 0.215 -0.248 7.045 4.055 0.068 C6 #11 C1 #4 4.524 -0.057 0.025 -0.082 -5.933 4.193 0.068 C6 #11 C2 #5 4.118 -0.067 0.085 -0.153 -6.510 4.193 0.068 C7 #12 N1 #1 4.230 -0.064 0.039 -0.103 8.226 4.055 0.068 C7 #12 N2 #2 3.725 -0.030 0.225 -0.256 -8.502 4.095 0.069 C8 #13 N2 #2 4.219 -0.066 0.047 -0.113 -10.022 4.095 0.069 C8 #13 C5 #10 2.797 3.932 5.775 -1.843 0.302 4.193 0.068 C9 #14 N2 #2 3.725 -0.030 0.225 -0.256 -8.502 4.095 0.069 C9 #14 N3 #3 4.230 -0.064 0.039 -0.103 8.226 4.055 0.068 C9 #14 C6 #11 2.796 3.950 5.798 -1.849 1.969 4.193 0.068 C10 #15 N1 #1 3.698 -0.032 0.215 -0.248 7.045 4.055 0.068 C10 #15 N3 #3 2.833 2.448 3.822 -1.374 9.157 4.055 0.068 C10 #15 C1 #4 4.118 -0.067 0.085 -0.153 -6.511 4.193 0.068 C10 #15 C2 #5 4.524 -0.057 0.025 -0.082 -5.933 4.193 0.068 C10 #15 C7 #12 2.796 3.949 5.797 -1.849 1.969 4.193 0.068 H1 #16 C1 #4 3.226 0.038 0.179 -0.141 6.213 3.793 0.025 H1 #16 C2 #5 3.742 -0.024 0.029 -0.054 7.157 3.793 0.025 H1 #16 N5 #9 3.416 -0.032 0.036 -0.068 -6.100 3.450 0.032 H2 #17 C1 #4 3.742 -0.024 0.029 -0.054 7.157 3.793 0.025 H2 #17 C2 #5 3.225 0.038 0.179 -0.141 6.214 3.793 0.025 H2 #17 N4 #6 3.416 -0.032 0.036 -0.068 -6.100 3.450 0.032 H2 #17 H1 #16 2.491 0.048 0.184 -0.135 2.205 2.970 0.022 H3 #18 N1 #1 2.520 0.937 1.493 -0.556 -13.696 3.563 0.030 H3 #18 N2 #2 2.698 0.503 0.892 -0.389 11.678 3.633 0.028 H3 #18 C2 #5 3.849 -0.024 0.020 -0.045 6.959 3.793 0.025 H3 #18 C8 #13 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H3 #18 C9 #14 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H3 #18 C10 #15 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H4 #19 C5 #10 3.409 -0.006 0.093 -0.099 -0.248 3.793 0.025 H4 #19 C9 #14 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #19 C10 #15 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H4 #19 H3 #18 2.463 0.063 0.209 -0.145 2.229 2.970 0.022 H5 #20 C5 #10 3.884 -0.024 0.018 -0.042 -0.291 3.793 0.025 H5 #20 C6 #11 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #20 C10 #15 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #20 H4 #19 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H6 #21 C5 #10 3.409 -0.006 0.093 -0.099 -0.248 3.793 0.025 H6 #21 C6 #11 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H6 #21 C7 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #21 H5 #20 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H7 #22 N2 #2 2.698 0.502 0.892 -0.389 11.678 3.633 0.028 H7 #22 N3 #3 2.520 0.937 1.493 -0.556 -13.696 3.563 0.030 H7 #22 C1 #4 3.849 -0.024 0.020 -0.045 6.960 3.793 0.025 H7 #22 C6 #11 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H7 #22 C7 #12 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H7 #22 C8 #13 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H7 #22 H6 #21 2.463 0.063 0.209 -0.145 2.229 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,5-DI-IODO-7,7,8,8-TETRACYANO-P-QUINODIMETHANE (AT -70 DEG 981051420 New Structure Name/Conformational Index: SIDFIU RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL I1 #1 I N1 #2 NSP N2 #3 NSP C1 #4 C=C C2 #5 C=C C3 #6 C=C C4 #7 C=C C5 #8 CSP C6 #9 CSP H1 #10 HC C3B #11 C=C C1B #12 C=C C2B #13 C=C H1B #14 HC C4B #15 C=C I1B #16 I C5B #17 CSP C6B #18 CSP N1B #19 NSP N2B #20 NSP OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE I1 #1 14 N1 #2 42 N2 #3 42 C1 #4 2 C2 #5 2 C3 #6 2 C4 #7 2 C5 #8 4 C6 #9 4 H1 #10 5 C3B #11 2 C1B #12 2 C2B #13 2 H1B #14 5 C4B #15 2 I1B #16 14 C5B #17 4 C6B #18 4 N1B #19 42 N2B #20 42 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE I1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 H1 #10 0.000 C3B #11 0.000 C1B #12 0.000 C2B #13 0.000 H1B #14 0.000 C4B #15 0.000 I1B #16 0.000 C5B #17 0.000 C6B #18 0.000 N1B #19 0.000 N2B #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE I1 #1 -0.090 N1 #2 -0.557 N2 #3 -0.557 C1 #4 0.000 C2 #5 0.090 C3 #6 -0.150 C4 #7 0.130 C5 #8 0.492 C6 #9 0.492 H1 #10 0.150 C3B #11 -0.150 C1B #12 0.000 C2B #13 0.090 H1B #14 0.150 C4B #15 0.130 I1B #16 -0.090 C5B #17 0.492 C6B #18 0.492 N1B #19 -0.557 N2B #20 -0.557 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 33.96225 Bond Stretching 7.12875 Angle Bending 11.18107 Out-of-Plane Bending 0.27358 Stretch-Bend -2.89845 Bond Torsion Rotatable Bonds 0.70678 Ring Bonds 12.81685 Total Torsion 13.52362 Nonbonded vdW Repulsion 65.19675 vdW Attraction -35.59075 Net vdW 29.60600 Electrostatic -24.85232 RMS gradient = 3.64E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- I1 #1 C2 #5 14 2 0 2.082 2.025 0.057 0.437 2.062 N1 #2 C5 #8 42 4 0 1.160 1.160 0.000 0.000 16.582 N2 #3 C6 #9 42 4 0 1.160 1.160 0.000 0.000 16.582 C1 #4 C2 #5 2 2 1 1.491 1.430 0.061 1.253 5.310 C1 #4 C4 #7 2 2 0 1.360 1.333 0.027 0.488 9.505 C1 #4 C3B #11 2 2 1 1.484 1.430 0.054 1.013 5.310 C2 #5 C3 #6 2 2 0 1.353 1.333 0.020 0.256 9.505 C3 #6 H1 #10 2 5 0 1.089 1.083 0.006 0.011 5.170 C3 #6 C1B #12 2 2 1 1.484 1.430 0.054 1.012 5.310 C4 #7 C5 #8 2 4 1 1.428 1.415 0.013 0.068 5.657 C4 #7 C6 #9 2 4 1 1.425 1.415 0.010 0.038 5.657 C3B #11 C2B #13 2 2 0 1.353 1.333 0.020 0.255 9.505 C3B #11 H1B #14 2 5 0 1.089 1.083 0.006 0.012 5.170 C1B #12 C2B #13 2 2 1 1.491 1.430 0.061 1.249 5.310 C1B #12 C4B #15 2 2 0 1.361 1.333 0.028 0.491 9.505 C2B #13 I1B #16 2 14 0 2.083 2.025 0.058 0.439 2.062 C4B #15 C5B #17 2 4 1 1.428 1.415 0.013 0.068 5.657 C4B #15 C6B #18 2 4 1 1.425 1.415 0.010 0.038 5.657 C5B #17 N1B #19 4 42 0 1.160 1.160 0.000 0.000 16.582 C6B #18 N2B #20 4 42 0 1.160 1.160 0.000 0.000 16.582 TOTAL BOND STRAIN ENERGY = 7.1287 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #4 C4 2 2 2 1 125.510 121.550 3.960 0.250 0.747 C2 C1 #4 C3B 2 2 2 2 114.424 126.284 -11.860 2.658 0.796 C4 C1 #4 C3B 2 2 2 1 120.063 121.550 -1.487 0.037 0.747 I1 C2 #5 C1 14 2 2 1 124.087 122.344 1.743 0.054 0.819 I1 C2 #5 C3 14 2 2 0 117.628 122.584 -4.956 0.456 0.818 C1 C2 #5 C3 2 2 2 1 117.499 121.550 -4.051 0.276 0.747 C2 C3 #6 H1 2 2 5 0 121.026 121.004 0.022 0.000 0.535 C2 C3 #6 C1B 2 2 2 1 120.016 121.550 -1.534 0.039 0.747 H1 C3 #6 C1B 5 2 2 1 118.830 118.442 0.388 0.002 0.463 C1 C4 #7 C5 2 2 4 1 121.275 121.053 0.222 0.001 0.902 C1 C4 #7 C6 2 2 4 1 123.567 121.053 2.514 0.123 0.902 C5 C4 #7 C6 4 2 4 2 114.981 124.158 -9.177 1.634 0.832 N1 C5 #8 C4 42 4 2 1 178.422 180.000 -1.578 0.026 0.474 N2 C6 #9 C4 42 4 2 1 178.123 180.000 -1.877 0.037 0.474 C1 C3B #11 C2B 2 2 2 1 120.020 121.550 -1.530 0.039 0.747 C1 C3B #11 H1B 2 2 5 1 118.824 118.442 0.382 0.001 0.463 C2B C3B #11 H1B 2 2 5 0 121.030 121.004 0.026 0.000 0.535 C3 C1B #12 C2B 2 2 2 2 114.432 126.284 -11.852 2.654 0.796 C3 C1B #12 C4B 2 2 2 1 120.056 121.550 -1.494 0.037 0.747 C2B C1B #12 C4B 2 2 2 1 125.509 121.550 3.959 0.250 0.747 C3B C2B #13 C1B 2 2 2 1 117.499 121.550 -4.051 0.276 0.747 C3B C2B #13 I1B 2 2 14 0 117.625 122.584 -4.959 0.456 0.818 C1B C2B #13 I1B 2 2 14 1 124.090 122.344 1.746 0.054 0.819 C1B C4B #15 C5B 2 2 4 1 121.276 121.053 0.223 0.001 0.902 C1B C4B #15 C6B 2 2 4 1 123.570 121.053 2.517 0.123 0.902 C5B C4B #15 C6B 4 2 4 2 114.978 124.158 -9.180 1.636 0.832 C4B C5B #17 N1B 2 4 42 1 178.417 180.000 -1.583 0.026 0.474 C4B C6B #18 N2B 2 4 42 1 178.127 180.000 -1.873 0.036 0.474 TOTAL ANGLE STRAIN ENERGY = 11.1811 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #4 C4 2 2 2 1 125.510 3.960 0.061 0.151 0.250 C4 C1 #4 C2 2 2 2 1 125.510 3.960 0.027 0.060 0.219 C2 C1 #4 C3B 2 2 2 3 114.424 -11.860 0.061 -0.544 0.300 C3B C1 #4 C2 2 2 2 3 114.424 -11.860 0.054 -0.486 0.300 C4 C1 #4 C3B 2 2 2 1 120.063 -1.487 0.027 -0.022 0.219 C3B C1 #4 C4 2 2 2 1 120.063 -1.487 0.054 -0.051 0.250 I1 C2 #5 C1 14 2 2 1 124.087 1.743 0.057 0.126 0.500 C1 C2 #5 I1 2 2 14 1 124.087 1.743 0.061 0.080 0.300 I1 C2 #5 C3 14 2 2 0 117.628 -4.956 0.057 -0.358 0.500 C3 C2 #5 I1 2 2 14 0 117.628 -4.956 0.020 -0.074 0.300 C1 C2 #5 C3 2 2 2 1 117.499 -4.051 0.061 -0.155 0.250 C3 C2 #5 C1 2 2 2 1 117.499 -4.051 0.020 -0.044 0.219 C2 C3 #6 H1 2 2 5 0 121.026 0.022 0.020 0.000 0.207 H1 C3 #6 C2 5 2 2 0 121.026 0.022 0.006 0.000 0.157 C2 C3 #6 C1B 2 2 2 1 120.016 -1.534 0.020 -0.017 0.219 C1B C3 #6 C2 2 2 2 1 120.016 -1.534 0.054 -0.052 0.250 H1 C3 #6 C1B 5 2 2 1 118.830 0.388 0.006 0.001 0.159 C1B C3 #6 H1 2 2 5 1 118.830 0.388 0.054 0.014 0.267 C1 C4 #7 C5 2 2 4 2 121.275 0.222 0.027 0.005 0.300 C5 C4 #7 C1 4 2 2 2 121.275 0.222 0.013 0.002 0.300 C1 C4 #7 C6 2 2 4 2 123.567 2.514 0.027 0.052 0.300 C6 C4 #7 C1 4 2 2 2 123.567 2.514 0.010 0.019 0.300 C5 C4 #7 C6 4 2 4 3 114.981 -9.177 0.013 -0.090 0.300 C6 C4 #7 C5 4 2 4 3 114.981 -9.177 0.010 -0.068 0.300 C1 C3B #11 C2B 2 2 2 1 120.020 -1.530 0.054 -0.052 0.250 C2B C3B #11 C1 2 2 2 1 120.020 -1.530 0.020 -0.017 0.219 C1 C3B #11 H1B 2 2 5 1 118.824 0.382 0.054 0.014 0.267 H1B C3B #11 C1 5 2 2 1 118.824 0.382 0.006 0.001 0.159 C2B C3B #11 H1B 2 2 5 0 121.030 0.026 0.020 0.000 0.207 H1B C3B #11 C2B 5 2 2 0 121.030 0.026 0.006 0.000 0.157 C3 C1B #12 C2B 2 2 2 3 114.432 -11.852 0.054 -0.485 0.300 C2B C1B #12 C3 2 2 2 3 114.432 -11.852 0.061 -0.542 0.300 C3 C1B #12 C4B 2 2 2 1 120.056 -1.494 0.054 -0.051 0.250 C4B C1B #12 C3 2 2 2 1 120.056 -1.494 0.028 -0.023 0.219 C2B C1B #12 C4B 2 2 2 1 125.509 3.959 0.061 0.151 0.250 C4B C1B #12 C2B 2 2 2 1 125.509 3.959 0.028 0.060 0.219 C3B C2B #13 C1B 2 2 2 1 117.499 -4.051 0.020 -0.044 0.219 C1B C2B #13 C3B 2 2 2 1 117.499 -4.051 0.061 -0.154 0.250 C3B C2B #13 I1B 2 2 14 0 117.625 -4.959 0.020 -0.074 0.300 I1B C2B #13 C3B 14 2 2 0 117.625 -4.959 0.058 -0.358 0.500 C1B C2B #13 I1B 2 2 14 1 124.090 1.746 0.061 0.080 0.300 I1B C2B #13 C1B 14 2 2 1 124.090 1.746 0.058 0.126 0.500 C1B C4B #15 C5B 2 2 4 2 121.276 0.223 0.028 0.005 0.300 C5B C4B #15 C1B 4 2 2 2 121.276 0.223 0.013 0.002 0.300 C1B C4B #15 C6B 2 2 4 2 123.570 2.517 0.028 0.052 0.300 C6B C4B #15 C1B 4 2 2 2 123.570 2.517 0.010 0.019 0.300 C5B C4B #15 C6B 4 2 4 3 114.978 -9.180 0.013 -0.091 0.300 C6B C4B #15 C5B 4 2 4 3 114.978 -9.180 0.010 -0.068 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -2.8984 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C4 C3B #11 2 2 2 2 -0.619 0.000 0.020 C2 C1 C3B C4 #7 2 2 2 2 0.553 0.000 0.020 C4 C1 C3B C2 #5 2 2 2 2 -0.582 0.000 0.020 I1 C2 C1 C3 #6 14 2 2 2 9.229 0.037 0.020 I1 C2 C3 C1 #4 14 2 2 2 -8.623 0.033 0.020 C1 C2 C3 I1 #1 2 2 2 14 8.612 0.033 0.020 C2 C3 H1 C1B #12 2 2 5 2 -3.598 0.004 0.013 C2 C3 C1B H1 #10 2 2 2 5 3.561 0.004 0.013 H1 C3 C1B C2 #5 5 2 2 2 -3.519 0.004 0.013 C1 C4 C5 C6 #9 2 2 4 4 4.226 0.008 0.020 C1 C4 C6 C5 #8 2 2 4 4 -4.335 0.008 0.020 C5 C4 C6 C1 #4 4 2 4 2 3.984 0.007 0.020 C1 C3B C2B H1B #14 2 2 2 5 -3.547 0.004 0.013 C1 C3B H1B C2B #13 2 2 5 2 3.506 0.004 0.013 C2B C3B H1B C1 #4 2 2 5 2 -3.584 0.004 0.013 C3 C1B C2B C4B #15 2 2 2 2 -0.550 0.000 0.020 C3 C1B C4B C2B #13 2 2 2 2 0.579 0.000 0.020 C2B C1B C4B C3 #6 2 2 2 2 -0.616 0.000 0.020 C3B C2B C1B I1B #16 2 2 2 14 -8.616 0.033 0.020 C3B C2B I1B C1B #12 2 2 14 2 8.626 0.033 0.020 C1B C2B I1B C3B #11 2 2 14 2 -9.233 0.037 0.020 C1B C4B C5B C6B #18 2 2 4 4 4.229 0.008 0.020 C1B C4B C6B C5B #17 2 2 4 4 -4.339 0.008 0.020 C5B C4B C6B C1B #12 4 2 4 2 3.987 0.007 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2736 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ I1 C2 #5 C1 #4 C4 14 2 2 2 1 42.712 0.828 0.000 1.800 0.000 I1 C2 #5 C1 #4 C3B 14 2 2 2 1 -137.967 0.807 0.000 1.800 0.000 I1 C2 #5 C3 #6 H1 14 2 2 5 0 -5.992 0.131 0.000 12.000 0.000 I1 C2 #5 C3 #6 C1B 14 2 2 2 0 169.852 0.373 0.000 12.000 0.000 C1 C2 #5 C3 #6 H1 2 2 2 5 0 -176.261 0.051 0.000 12.000 0.000 C1 C2 #5 C3 #6 C1B 2 2 2 2 0 -0.417 0.001 0.000 12.000 0.000 C1 C3B #11 C2B #13 C1B 2 2 2 2 0 -0.409 0.001 0.000 12.000 0.000 C1 C3B #11 C2B #13 I1B 2 2 2 14 0 169.857 0.372 0.000 12.000 0.000 C2 C1 #4 C4 #7 C5 2 2 2 4 0 -178.686 0.006 0.000 12.000 0.000 C2 C1 #4 C4 #7 C6 2 2 2 4 0 6.387 0.148 0.000 12.000 0.000 C2 C1 #4 C3B #11 C2B 2 2 2 2 1 -31.509 0.934 0.094 1.621 0.877 C2 C1 #4 C3B #11 H1B 2 2 2 5 1 144.441 -0.050 0.317 1.421 -0.870 C2 C3 #6 C1B #12 C2B 2 2 2 2 1 -31.504 0.934 0.094 1.621 0.877 C2 C3 #6 C1B #12 C4B 2 2 2 2 1 147.860 0.953 0.094 1.621 0.877 C3 C2 #5 C1 #4 C4 2 2 2 2 1 -147.705 0.961 0.094 1.621 0.877 C3 C2 #5 C1 #4 C3B 2 2 2 2 1 31.616 0.934 0.094 1.621 0.877 C3 C1B #12 C2B #13 C3B 2 2 2 2 1 31.612 0.934 0.094 1.621 0.877 C3 C1B #12 C2B #13 I1B 2 2 2 14 1 -137.967 0.807 0.000 1.800 0.000 C3 C1B #12 C4B #15 C5B 2 2 2 4 0 2.025 0.015 0.000 12.000 0.000 C3 C1B #12 C4B #15 C6B 2 2 2 4 0 -172.897 0.183 0.000 12.000 0.000 C4 C1 #4 C3B #11 C2B 2 2 2 2 1 147.852 0.954 0.094 1.621 0.877 C4 C1 #4 C3B #11 H1B 2 2 2 5 1 -36.198 0.486 0.317 1.421 -0.870 C5 C4 #7 C1 #4 C3B 4 2 2 2 0 2.028 0.015 0.000 12.000 0.000 C6 C4 #7 C1 #4 C3B 4 2 2 2 0 -172.898 0.183 0.000 12.000 0.000 H1 C3 #6 C1B #12 C2B 5 2 2 2 1 144.431 -0.050 0.317 1.421 -0.870 H1 C3 #6 C1B #12 C4B 5 2 2 2 1 -36.205 0.486 0.317 1.421 -0.870 C3B C2B #13 C1B #12 C4B 2 2 2 2 1 -147.712 0.961 0.094 1.621 0.877 C1B C2B #13 C3B #11 H1B 2 2 2 5 0 -176.268 0.051 0.000 12.000 0.000 C2B C1B #12 C4B #15 C5B 2 2 2 4 0 -178.686 0.006 0.000 12.000 0.000 C2B C1B #12 C4B #15 C6B 2 2 2 4 0 6.392 0.149 0.000 12.000 0.000 H1B C3B #11 C2B #13 I1B 5 2 2 14 0 -6.003 0.131 0.000 12.000 0.000 C4B C1B #12 C2B #13 I1B 2 2 2 14 1 42.709 0.828 0.000 1.800 0.000 TOTAL TORSION STRAIN ENERGY = 13.5236 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 5.460 29.606 65.197 -35.591 -24.852 0.707 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #3 I1 #1 3.703 0.334 1.356 -1.022 4.437 4.394 0.168 N2 #3 N1 #2 4.364 -0.052 0.016 -0.068 23.349 3.890 0.072 C1 #4 N1 #2 3.483 0.075 0.440 -0.365 0.000 4.055 0.068 C1 #4 N2 #3 3.533 0.039 0.373 -0.333 0.000 4.055 0.068 C2 #5 N2 #3 3.797 -0.053 0.155 -0.208 -4.328 4.055 0.068 C4 #7 I1 #1 3.645 0.834 2.242 -1.409 -0.789 4.491 0.181 C4 #7 C3 #6 3.654 0.038 0.370 -0.332 -1.311 4.193 0.068 C5 #8 I1 #1 5.011 -0.130 0.041 -0.171 -2.906 4.477 0.180 C5 #8 N2 #3 3.430 0.104 0.496 -0.392 -19.621 4.032 0.068 C5 #8 C2 #5 3.838 -0.040 0.194 -0.234 2.837 4.174 0.068 C5 #8 C3 #6 4.823 -0.042 0.010 -0.052 -5.030 4.174 0.068 C6 #9 I1 #1 3.425 2.136 4.173 -2.037 -4.232 4.477 0.180 C6 #9 N1 #2 3.453 0.084 0.458 -0.375 -19.491 4.032 0.068 C6 #9 C2 #5 3.017 1.666 2.770 -1.104 3.596 4.174 0.068 C6 #9 C3 #6 4.234 -0.067 0.056 -0.123 -5.722 4.174 0.068 H1 #10 I1 #1 3.024 1.370 2.260 -0.890 -1.094 4.198 0.053 H1 #10 C1 #4 3.443 -0.010 0.083 -0.092 0.000 3.793 0.025 C3B #11 I1 #1 4.355 -0.175 0.268 -0.444 0.763 4.491 0.181 C3B #11 N1 #2 3.549 0.029 0.353 -0.323 7.711 4.055 0.068 C3B #11 C3 #6 2.820 3.626 5.376 -1.749 1.952 4.193 0.068 C3B #11 C5 #8 2.846 3.150 4.750 -1.600 -6.347 4.174 0.068 C3B #11 C6 #9 3.801 -0.031 0.218 -0.249 -4.774 4.174 0.068 C3B #11 H1 #10 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 C1B #12 I1 #1 4.370 -0.177 0.257 -0.434 0.000 4.491 0.181 C1B #12 C1 #4 2.784 4.113 6.011 -1.899 0.000 4.193 0.068 C1B #12 C4 #7 4.036 -0.064 0.110 -0.174 0.000 4.193 0.068 C2B #13 I1 #1 4.849 -0.152 0.067 -0.220 -0.549 4.491 0.181 C2B #13 C2 #5 2.867 3.074 4.651 -1.576 0.692 4.193 0.068 C2B #13 C4 #7 3.630 0.054 0.401 -0.347 0.792 4.193 0.068 C2B #13 C5 #8 4.100 -0.067 0.085 -0.152 3.544 4.174 0.068 C2B #13 H1 #10 3.428 -0.008 0.087 -0.095 0.967 3.793 0.025 H1B #14 N1 #2 3.057 0.034 0.195 -0.161 -8.932 3.563 0.030 H1B #14 C2 #5 3.428 -0.008 0.087 -0.095 0.967 3.793 0.025 H1B #14 C3 #6 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H1B #14 C4 #7 2.779 0.514 0.882 -0.367 1.717 3.793 0.025 H1B #14 C5 #8 2.656 0.811 1.287 -0.476 9.059 3.763 0.025 H1B #14 C1B #12 3.443 -0.010 0.083 -0.092 0.000 3.793 0.025 C4B #15 I1 #1 5.412 -0.091 0.016 -0.106 -0.711 4.491 0.181 C4B #15 C1 #4 4.036 -0.064 0.110 -0.174 0.000 4.193 0.068 C4B #15 C2 #5 3.630 0.054 0.401 -0.347 0.792 4.193 0.068 C4B #15 H1 #10 2.779 0.514 0.882 -0.368 1.717 3.793 0.025 C4B #15 C3B #11 3.654 0.038 0.370 -0.332 -1.311 4.193 0.068 I1B #16 C1 #4 4.370 -0.177 0.257 -0.434 0.000 4.491 0.181 I1B #16 C2 #5 4.849 -0.152 0.067 -0.220 -0.549 4.491 0.181 I1B #16 C3 #6 4.355 -0.175 0.268 -0.444 0.763 4.491 0.181 I1B #16 C4 #7 5.412 -0.091 0.016 -0.106 -0.711 4.491 0.181 I1B #16 C5 #8 5.511 -0.080 0.012 -0.091 -2.645 4.477 0.180 I1B #16 H1B #14 3.024 1.370 2.260 -0.890 -1.094 4.198 0.053 I1B #16 C4B #15 3.645 0.833 2.242 -1.409 -0.789 4.491 0.181 C5B #17 I1 #1 5.511 -0.080 0.012 -0.091 -2.645 4.477 0.180 C5B #17 C2 #5 4.100 -0.067 0.085 -0.152 3.544 4.174 0.068 C5B #17 C3 #6 2.846 3.150 4.751 -1.600 -6.347 4.174 0.068 C5B #17 H1 #10 2.656 0.811 1.287 -0.476 9.059 3.763 0.025 C5B #17 C3B #11 4.823 -0.042 0.010 -0.052 -5.030 4.174 0.068 C5B #17 C2B #13 3.838 -0.040 0.194 -0.234 2.837 4.174 0.068 C5B #17 I1B #16 5.011 -0.130 0.041 -0.171 -2.906 4.477 0.180 C6B #18 C3 #6 3.801 -0.031 0.218 -0.249 -4.774 4.174 0.068 C6B #18 C3B #11 4.234 -0.067 0.056 -0.123 -5.722 4.174 0.068 C6B #18 C2B #13 3.017 1.666 2.770 -1.104 3.596 4.174 0.068 C6B #18 I1B #16 3.425 2.135 4.172 -2.037 -4.232 4.477 0.180 N1B #19 C3 #6 3.549 0.030 0.353 -0.324 7.711 4.055 0.068 N1B #19 H1 #10 3.057 0.034 0.195 -0.161 -8.932 3.563 0.030 N1B #19 C1B #12 3.483 0.075 0.440 -0.365 0.000 4.055 0.068 N1B #19 C6B #18 3.453 0.084 0.458 -0.375 -19.490 4.032 0.068 N2B #20 C1B #12 3.533 0.039 0.373 -0.333 0.000 4.055 0.068 N2B #20 C2B #13 3.797 -0.053 0.155 -0.208 -4.328 4.055 0.068 N2B #20 I1B #16 3.703 0.334 1.356 -1.021 4.437 4.394 0.168 N2B #20 C5B #17 3.430 0.104 0.496 -0.391 -19.621 4.032 0.068 N2B #20 N1B #19 4.364 -0.052 0.016 -0.068 23.349 3.890 0.072 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-(6-METHYLSULFONYL-2,2-DIMETHYL-4,5,6-TRIAZAHEX-4-EN-3-YL) 981051420 New Structure Name/Conformational Index: SIDRUS RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 7 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O2S N1 #3 NIM+ O2 #4 O2S N2 #5 N5 N3 #6 N5 N4 #7 NIM+ C1 #8 CIM+ C2 #9 CR C3 #10 CR N5 #11 N=N N6 #12 N=N N7 #13 NM C4 #14 CR C5 #15 CR C6 #16 CR C7 #17 CR C8 #18 CR C9 #19 CR H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC H12 #31 HC H13 #32 HC H14 #33 HC H15 #34 HC H16 #35 HC H17 #36 HC H18 #37 HC H19 #38 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 N1 #3 81 O2 #4 32 N2 #5 79 N3 #6 79 N4 #7 81 C1 #8 80 C2 #9 1 C3 #10 1 N5 #11 9 N6 #12 9 N7 #13 62 C4 #14 1 C5 #15 1 C6 #16 1 C7 #17 1 C8 #18 1 C9 #19 1 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 H12 #31 5 H13 #32 5 H14 #33 5 H15 #34 5 H16 #35 5 H17 #36 5 H18 #37 5 H19 #38 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 N1 #3 0.500 O2 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.500 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 N5 #11 0.000 N6 #12 0.000 N7 #13 -1.000 C4 #14 0.000 C5 #15 0.000 C6 #16 0.000 C7 #17 0.000 C8 #18 0.000 C9 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.000 H15 #34 0.000 H16 #35 0.000 H17 #36 0.000 H18 #37 0.000 H19 #38 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.735 O1 #2 -0.650 N1 #3 -0.457 O2 #4 -0.650 N2 #5 0.043 N3 #6 0.043 N4 #7 -0.457 C1 #8 0.656 C2 #9 0.390 C3 #10 0.000 N5 #11 -0.246 N6 #12 -0.431 N7 #13 -0.109 C4 #14 0.514 C5 #15 0.105 C6 #16 0.514 C7 #17 0.000 C8 #18 0.000 C9 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 H14 #33 0.000 H15 #34 0.000 H16 #35 0.000 H17 #36 0.000 H18 #37 0.000 H19 #38 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 17.24571 Bond Stretching 3.01427 Angle Bending 9.83850 Out-of-Plane Bending 0.50937 Stretch-Bend -0.33527 Bond Torsion Rotatable Bonds 9.05221 Ring Bonds 3.82758 Total Torsion 12.87979 Nonbonded vdW Repulsion 59.46932 vdW Attraction -43.30317 Net vdW 16.16615 Electrostatic -24.82711 RMS gradient = 3.24E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.464 1.450 0.014 0.152 10.748 S1 #1 O2 #4 18 32 0 1.463 1.450 0.013 0.123 10.748 S1 #1 N7 #13 18 62 0 1.608 1.570 0.038 0.539 5.510 S1 #1 C5 #15 18 1 0 1.780 1.772 0.008 0.015 3.258 N1 #3 N2 #5 81 79 0 1.352 1.356 -0.004 0.004 4.305 N1 #3 C1 #8 81 80 0 1.342 1.335 0.007 0.030 8.237 N1 #3 C4 #14 81 1 0 1.440 1.441 -0.001 0.000 4.512 N2 #5 N3 #6 79 79 0 1.270 1.269 0.001 0.000 6.408 N3 #6 N4 #7 79 81 0 1.357 1.356 0.001 0.000 4.305 N4 #7 C1 #8 81 80 0 1.342 1.335 0.007 0.029 8.237 N4 #7 C6 #16 81 1 0 1.442 1.441 0.001 0.000 4.512 C1 #8 C2 #9 80 1 0 1.522 1.477 0.045 0.583 4.373 C2 #9 C3 #10 1 1 0 1.551 1.508 0.043 0.522 4.258 C2 #9 N5 #11 1 9 0 1.470 1.458 0.012 0.045 4.763 C2 #9 H1 #20 1 5 0 1.100 1.093 0.007 0.016 4.766 C3 #10 C7 #17 1 1 0 1.544 1.508 0.036 0.370 4.258 C3 #10 C8 #18 1 1 0 1.542 1.508 0.034 0.330 4.258 C3 #10 C9 #19 1 1 0 1.535 1.508 0.027 0.205 4.258 N5 #11 N6 #12 9 9 0 1.245 1.243 0.002 0.003 7.256 N6 #12 N7 #13 9 62 0 1.342 1.334 0.008 0.020 4.749 C4 #14 H2 #21 1 5 0 1.092 1.093 -0.001 0.001 4.766 C4 #14 H3 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #14 H4 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #15 H5 #24 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #15 H6 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #15 H7 #26 1 5 0 1.092 1.093 -0.001 0.000 4.766 C6 #16 H8 #27 1 5 0 1.090 1.093 -0.003 0.003 4.766 C6 #16 H9 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #16 H10 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #17 H11 #30 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #17 H12 #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #17 H13 #32 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #18 H14 #33 1 5 0 1.096 1.093 0.003 0.002 4.766 C8 #18 H15 #34 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #18 H16 #35 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #19 H17 #36 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #19 H18 #37 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #19 H19 #38 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.0143 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 114.357 120.924 -6.567 1.551 1.569 O1 S1 #1 N7 32 18 62 0 116.206 121.426 -5.220 0.821 1.326 O1 S1 #1 C5 32 18 1 0 104.415 107.066 -2.651 0.227 1.446 O2 S1 #1 N7 32 18 62 0 114.973 121.426 -6.453 1.265 1.326 O2 S1 #1 C5 32 18 1 0 104.313 107.066 -2.753 0.245 1.446 N7 S1 #1 C5 62 18 1 0 99.927 102.402 -2.475 0.188 1.374 N2 N1 #3 C1 79 81 80 0 110.117 107.936 2.181 0.142 1.379 N2 N1 #3 C4 79 81 1 0 118.674 116.113 2.561 0.162 1.144 C1 N1 #3 C4 80 81 1 0 129.767 126.324 3.443 0.227 0.895 N1 N2 #5 N3 81 79 79 0 107.896 104.857 3.039 0.322 1.625 N2 N3 #6 N4 79 79 81 0 108.108 104.857 3.251 0.368 1.625 N3 N4 #7 C1 79 81 80 0 109.747 107.936 1.811 0.098 1.379 N3 N4 #7 C6 79 81 1 0 117.339 116.113 1.226 0.037 1.144 C1 N4 #7 C6 80 81 1 0 131.248 126.324 4.924 0.459 0.895 N1 C1 #8 N4 81 80 81 0 103.453 108.609 -5.156 0.728 1.205 N1 C1 #8 C2 81 80 1 0 126.372 127.147 -0.775 0.011 0.864 N4 C1 #8 C2 81 80 1 0 130.170 127.147 3.023 0.169 0.864 C1 C2 #9 C3 80 1 1 0 118.341 113.327 5.014 0.504 0.947 C1 C2 #9 N5 80 1 9 0 107.140 107.509 -0.369 0.003 1.163 C1 C2 #9 H1 80 1 5 0 103.131 105.144 -2.013 0.062 0.684 C3 C2 #9 N5 1 1 9 0 112.138 108.194 3.944 0.377 1.136 C3 C2 #9 H1 1 1 5 0 106.138 110.549 -4.411 0.280 0.636 N5 C2 #9 H1 9 1 5 0 109.350 109.894 -0.544 0.005 0.733 C2 C3 #10 C7 1 1 1 0 109.138 109.608 -0.470 0.004 0.851 C2 C3 #10 C8 1 1 1 0 109.257 109.608 -0.351 0.002 0.851 C2 C3 #10 C9 1 1 1 0 113.601 109.608 3.993 0.289 0.851 C7 C3 #10 C8 1 1 1 0 108.096 109.608 -1.512 0.043 0.851 C7 C3 #10 C9 1 1 1 0 108.194 109.608 -1.414 0.038 0.851 C8 C3 #10 C9 1 1 1 0 108.412 109.608 -1.196 0.027 0.851 C2 N5 #11 N6 1 9 9 0 108.898 110.005 -1.107 0.035 1.306 N5 N6 #12 N7 9 9 62 0 116.083 114.417 1.666 0.084 1.390 S1 N7 #13 N6 18 62 9 0 108.477 107.660 0.817 0.022 1.515 N1 C4 #14 H2 81 1 5 0 110.446 107.870 2.576 0.103 0.721 N1 C4 #14 H3 81 1 5 0 110.579 107.870 2.709 0.114 0.721 N1 C4 #14 H4 81 1 5 0 108.554 107.870 0.684 0.007 0.721 H2 C4 #14 H3 5 1 5 0 108.708 108.836 -0.128 0.000 0.516 H2 C4 #14 H4 5 1 5 0 109.235 108.836 0.399 0.002 0.516 H3 C4 #14 H4 5 1 5 0 109.297 108.836 0.461 0.002 0.516 S1 C5 #15 H5 18 1 5 0 109.298 106.855 2.443 0.085 0.663 S1 C5 #15 H6 18 1 5 0 108.183 106.855 1.328 0.025 0.663 S1 C5 #15 H7 18 1 5 0 109.239 106.855 2.384 0.081 0.663 H5 C5 #15 H6 5 1 5 0 109.639 108.836 0.803 0.007 0.516 H5 C5 #15 H7 5 1 5 0 110.793 108.836 1.957 0.043 0.516 H6 C5 #15 H7 5 1 5 0 109.643 108.836 0.807 0.007 0.516 N4 C6 #16 H8 81 1 5 0 111.218 107.870 3.348 0.173 0.721 N4 C6 #16 H9 81 1 5 0 108.778 107.870 0.908 0.013 0.721 N4 C6 #16 H10 81 1 5 0 110.222 107.870 2.352 0.086 0.721 H8 C6 #16 H9 5 1 5 0 109.335 108.836 0.499 0.003 0.516 H8 C6 #16 H10 5 1 5 0 109.032 108.836 0.196 0.000 0.516 H9 C6 #16 H10 5 1 5 0 108.199 108.836 -0.637 0.005 0.516 C3 C7 #17 H11 1 1 5 0 111.514 110.549 0.965 0.013 0.636 C3 C7 #17 H12 1 1 5 0 111.208 110.549 0.659 0.006 0.636 C3 C7 #17 H13 1 1 5 0 111.214 110.549 0.665 0.006 0.636 H11 C7 #17 H12 5 1 5 0 107.849 108.836 -0.987 0.011 0.516 H11 C7 #17 H13 5 1 5 0 107.389 108.836 -1.447 0.024 0.516 H12 C7 #17 H13 5 1 5 0 107.468 108.836 -1.368 0.021 0.516 C3 C8 #18 H14 1 1 5 0 111.468 110.549 0.919 0.012 0.636 C3 C8 #18 H15 1 1 5 0 111.177 110.549 0.628 0.005 0.636 C3 C8 #18 H16 1 1 5 0 111.213 110.549 0.664 0.006 0.636 H14 C8 #18 H15 5 1 5 0 107.417 108.836 -1.419 0.023 0.516 H14 C8 #18 H16 5 1 5 0 107.784 108.836 -1.052 0.013 0.516 H15 C8 #18 H16 5 1 5 0 107.590 108.836 -1.246 0.018 0.516 C3 C9 #19 H17 1 1 5 0 111.840 110.549 1.291 0.023 0.636 C3 C9 #19 H18 1 1 5 0 110.923 110.549 0.374 0.002 0.636 C3 C9 #19 H19 1 1 5 0 111.433 110.549 0.884 0.011 0.636 H17 C9 #19 H18 5 1 5 0 107.214 108.836 -1.622 0.030 0.516 H17 C9 #19 H19 5 1 5 0 108.693 108.836 -0.143 0.000 0.516 H18 C9 #19 H19 5 1 5 0 106.499 108.836 -2.337 0.063 0.516 TOTAL ANGLE STRAIN ENERGY = 9.8385 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 114.357 -6.567 0.014 -0.095 0.404 O2 S1 #1 O1 32 18 32 0 114.357 -6.567 0.013 -0.085 0.404 O1 S1 #1 N7 32 18 62 0 116.206 -5.220 0.014 -0.056 0.300 N7 S1 #1 O1 62 18 32 0 116.206 -5.220 0.038 -0.151 0.300 O1 S1 #1 C5 32 18 1 0 104.415 -2.651 0.014 -0.037 0.390 C5 S1 #1 O1 1 18 32 0 104.415 -2.651 0.008 0.005 -0.091 O2 S1 #1 N7 32 18 62 0 114.973 -6.453 0.013 -0.062 0.300 N7 S1 #1 O2 62 18 32 0 114.973 -6.453 0.038 -0.186 0.300 O2 S1 #1 C5 32 18 1 0 104.313 -2.753 0.013 -0.035 0.390 C5 S1 #1 O2 1 18 32 0 104.313 -2.753 0.008 0.005 -0.091 N7 S1 #1 C5 62 18 1 0 99.927 -2.475 0.038 -0.071 0.300 C5 S1 #1 N7 1 18 62 0 99.927 -2.475 0.008 -0.015 0.300 N2 N1 #3 C1 79 81 80 0 110.117 2.181 -0.004 -0.006 0.300 C1 N1 #3 N2 80 81 79 0 110.117 2.181 0.007 0.012 0.300 N2 N1 #3 C4 79 81 1 0 118.674 2.561 -0.004 -0.007 0.300 C4 N1 #3 N2 1 81 79 0 118.674 2.561 -0.001 -0.001 0.300 C1 N1 #3 C4 80 81 1 0 129.767 3.443 0.007 0.018 0.300 C4 N1 #3 C1 1 81 80 0 129.767 3.443 -0.001 -0.002 0.300 N1 N2 #5 N3 81 79 79 0 107.896 3.039 -0.004 -0.008 0.300 N3 N2 #5 N1 79 79 81 0 107.896 3.039 0.001 0.002 0.300 N2 N3 #6 N4 79 79 81 0 108.108 3.251 0.001 0.002 0.300 N4 N3 #6 N2 81 79 79 0 108.108 3.251 0.001 0.002 0.300 N3 N4 #7 C1 79 81 80 0 109.747 1.811 0.001 0.001 0.300 C1 N4 #7 N3 80 81 79 0 109.747 1.811 0.007 0.010 0.300 N3 N4 #7 C6 79 81 1 0 117.339 1.226 0.001 0.001 0.300 C6 N4 #7 N3 1 81 79 0 117.339 1.226 0.001 0.001 0.300 C1 N4 #7 C6 80 81 1 0 131.248 4.924 0.007 0.026 0.300 C6 N4 #7 C1 1 81 80 0 131.248 4.924 0.001 0.002 0.300 N1 C1 #8 N4 81 80 81 0 103.453 -5.156 0.007 -0.068 0.732 N4 C1 #8 N1 81 80 81 0 103.453 -5.156 0.007 -0.067 0.732 N1 C1 #8 C2 81 80 1 0 126.372 -0.775 0.007 -0.004 0.300 C2 C1 #8 N1 1 80 81 0 126.372 -0.775 0.045 -0.026 0.300 N4 C1 #8 C2 81 80 1 0 130.170 3.023 0.007 0.016 0.300 C2 C1 #8 N4 1 80 81 0 130.170 3.023 0.045 0.103 0.300 C1 C2 #9 C3 80 1 1 0 118.341 5.014 0.045 0.170 0.300 C3 C2 #9 C1 1 1 80 0 118.341 5.014 0.043 0.163 0.300 C1 C2 #9 N5 80 1 9 0 107.140 -0.369 0.045 -0.013 0.300 N5 C2 #9 C1 9 1 80 0 107.140 -0.369 0.012 -0.003 0.300 C1 C2 #9 H1 80 1 5 0 103.131 -2.013 0.045 -0.068 0.300 H1 C2 #9 C1 5 1 80 0 103.131 -2.013 0.007 -0.003 0.100 C3 C2 #9 N5 1 1 9 0 112.138 3.944 0.043 0.128 0.300 N5 C2 #9 C3 9 1 1 0 112.138 3.944 0.012 0.034 0.300 C3 C2 #9 H1 1 1 5 0 106.138 -4.411 0.043 -0.108 0.227 H1 C2 #9 C3 5 1 1 0 106.138 -4.411 0.007 -0.005 0.070 N5 C2 #9 H1 9 1 5 0 109.350 -0.544 0.012 -0.007 0.418 H1 C2 #9 N5 5 1 9 0 109.350 -0.544 0.007 0.000 0.040 C2 C3 #10 C7 1 1 1 0 109.138 -0.470 0.043 -0.010 0.206 C7 C3 #10 C2 1 1 1 0 109.138 -0.470 0.036 -0.009 0.206 C2 C3 #10 C8 1 1 1 0 109.257 -0.351 0.043 -0.008 0.206 C8 C3 #10 C2 1 1 1 0 109.257 -0.351 0.034 -0.006 0.206 C2 C3 #10 C9 1 1 1 0 113.601 3.993 0.043 0.089 0.206 C9 C3 #10 C2 1 1 1 0 113.601 3.993 0.027 0.055 0.206 C7 C3 #10 C8 1 1 1 0 108.096 -1.512 0.036 -0.028 0.206 C8 C3 #10 C7 1 1 1 0 108.096 -1.512 0.034 -0.027 0.206 C7 C3 #10 C9 1 1 1 0 108.194 -1.414 0.036 -0.026 0.206 C9 C3 #10 C7 1 1 1 0 108.194 -1.414 0.027 -0.019 0.206 C8 C3 #10 C9 1 1 1 0 108.412 -1.196 0.034 -0.021 0.206 C9 C3 #10 C8 1 1 1 0 108.412 -1.196 0.027 -0.016 0.206 C2 N5 #11 N6 1 9 9 0 108.898 -1.107 0.012 -0.010 0.300 N6 N5 #11 C2 9 9 1 0 108.898 -1.107 0.002 -0.002 0.300 N5 N6 #12 N7 9 9 62 0 116.083 1.666 0.002 0.003 0.300 N7 N6 #12 N5 62 9 9 0 116.083 1.666 0.008 0.010 0.300 S1 N7 #13 N6 18 62 9 0 108.477 0.817 0.038 0.039 0.500 N6 N7 #13 S1 9 62 18 0 108.477 0.817 0.008 0.005 0.300 N1 C4 #14 H2 81 1 5 0 110.446 2.576 -0.001 -0.001 0.300 H2 C4 #14 N1 5 1 81 0 110.446 2.576 -0.001 -0.001 0.100 N1 C4 #14 H3 81 1 5 0 110.579 2.709 -0.001 -0.001 0.300 H3 C4 #14 N1 5 1 81 0 110.579 2.709 0.001 0.001 0.100 N1 C4 #14 H4 81 1 5 0 108.554 0.684 -0.001 0.000 0.300 H4 C4 #14 N1 5 1 81 0 108.554 0.684 0.000 0.000 0.100 H2 C4 #14 H3 5 1 5 0 108.708 -0.128 -0.001 0.000 0.115 H3 C4 #14 H2 5 1 5 0 108.708 -0.128 0.001 0.000 0.115 H2 C4 #14 H4 5 1 5 0 109.235 0.399 -0.001 0.000 0.115 H4 C4 #14 H2 5 1 5 0 109.235 0.399 0.000 0.000 0.115 H3 C4 #14 H4 5 1 5 0 109.297 0.461 0.001 0.000 0.115 H4 C4 #14 H3 5 1 5 0 109.297 0.461 0.000 0.000 0.115 S1 C5 #15 H5 18 1 5 0 109.298 2.443 0.008 0.011 0.218 H5 C5 #15 S1 5 1 18 0 109.298 2.443 -0.001 -0.001 0.121 S1 C5 #15 H6 18 1 5 0 108.183 1.328 0.008 0.006 0.218 H6 C5 #15 S1 5 1 18 0 108.183 1.328 0.000 0.000 0.121 S1 C5 #15 H7 18 1 5 0 109.239 2.384 0.008 0.010 0.218 H7 C5 #15 S1 5 1 18 0 109.239 2.384 -0.001 -0.001 0.121 H5 C5 #15 H6 5 1 5 0 109.639 0.803 -0.001 0.000 0.115 H6 C5 #15 H5 5 1 5 0 109.639 0.803 0.000 0.000 0.115 H5 C5 #15 H7 5 1 5 0 110.793 1.957 -0.001 0.000 0.115 H7 C5 #15 H5 5 1 5 0 110.793 1.957 -0.001 0.000 0.115 H6 C5 #15 H7 5 1 5 0 109.643 0.807 0.000 0.000 0.115 H7 C5 #15 H6 5 1 5 0 109.643 0.807 -0.001 0.000 0.115 N4 C6 #16 H8 81 1 5 0 111.218 3.348 0.001 0.002 0.300 H8 C6 #16 N4 5 1 81 0 111.218 3.348 -0.003 -0.003 0.100 N4 C6 #16 H9 81 1 5 0 108.778 0.908 0.001 0.000 0.300 H9 C6 #16 N4 5 1 81 0 108.778 0.908 0.000 0.000 0.100 N4 C6 #16 H10 81 1 5 0 110.222 2.352 0.001 0.001 0.300 H10 C6 #16 N4 5 1 81 0 110.222 2.352 0.001 0.000 0.100 H8 C6 #16 H9 5 1 5 0 109.335 0.499 -0.003 0.000 0.115 H9 C6 #16 H8 5 1 5 0 109.335 0.499 0.000 0.000 0.115 H8 C6 #16 H10 5 1 5 0 109.032 0.196 -0.003 0.000 0.115 H10 C6 #16 H8 5 1 5 0 109.032 0.196 0.001 0.000 0.115 H9 C6 #16 H10 5 1 5 0 108.199 -0.637 0.000 0.000 0.115 H10 C6 #16 H9 5 1 5 0 108.199 -0.637 0.001 0.000 0.115 C3 C7 #17 H11 1 1 5 0 111.514 0.965 0.036 0.020 0.227 H11 C7 #17 C3 5 1 1 0 111.514 0.965 0.003 0.000 0.070 C3 C7 #17 H12 1 1 5 0 111.208 0.659 0.036 0.014 0.227 H12 C7 #17 C3 5 1 1 0 111.208 0.659 0.003 0.000 0.070 C3 C7 #17 H13 1 1 5 0 111.214 0.665 0.036 0.014 0.227 H13 C7 #17 C3 5 1 1 0 111.214 0.665 0.003 0.000 0.070 H11 C7 #17 H12 5 1 5 0 107.849 -0.987 0.003 -0.001 0.115 H12 C7 #17 H11 5 1 5 0 107.849 -0.987 0.003 -0.001 0.115 H11 C7 #17 H13 5 1 5 0 107.389 -1.447 0.003 -0.001 0.115 H13 C7 #17 H11 5 1 5 0 107.389 -1.447 0.003 -0.001 0.115 H12 C7 #17 H13 5 1 5 0 107.468 -1.368 0.003 -0.001 0.115 H13 C7 #17 H12 5 1 5 0 107.468 -1.368 0.003 -0.001 0.115 C3 C8 #18 H14 1 1 5 0 111.468 0.919 0.034 0.018 0.227 H14 C8 #18 C3 5 1 1 0 111.468 0.919 0.003 0.000 0.070 C3 C8 #18 H15 1 1 5 0 111.177 0.628 0.034 0.012 0.227 H15 C8 #18 C3 5 1 1 0 111.177 0.628 0.003 0.000 0.070 C3 C8 #18 H16 1 1 5 0 111.213 0.664 0.034 0.013 0.227 H16 C8 #18 C3 5 1 1 0 111.213 0.664 0.003 0.000 0.070 H14 C8 #18 H15 5 1 5 0 107.417 -1.419 0.003 -0.001 0.115 H15 C8 #18 H14 5 1 5 0 107.417 -1.419 0.003 -0.001 0.115 H14 C8 #18 H16 5 1 5 0 107.784 -1.052 0.003 -0.001 0.115 H16 C8 #18 H14 5 1 5 0 107.784 -1.052 0.003 -0.001 0.115 H15 C8 #18 H16 5 1 5 0 107.590 -1.246 0.003 -0.001 0.115 H16 C8 #18 H15 5 1 5 0 107.590 -1.246 0.003 -0.001 0.115 C3 C9 #19 H17 1 1 5 0 111.840 1.291 0.027 0.020 0.227 H17 C9 #19 C3 5 1 1 0 111.840 1.291 0.002 0.000 0.070 C3 C9 #19 H18 1 1 5 0 110.923 0.374 0.027 0.006 0.227 H18 C9 #19 C3 5 1 1 0 110.923 0.374 0.004 0.000 0.070 C3 C9 #19 H19 1 1 5 0 111.433 0.884 0.027 0.013 0.227 H19 C9 #19 C3 5 1 1 0 111.433 0.884 0.000 0.000 0.070 H17 C9 #19 H18 5 1 5 0 107.214 -1.622 0.002 -0.001 0.115 H18 C9 #19 H17 5 1 5 0 107.214 -1.622 0.004 -0.002 0.115 H17 C9 #19 H19 5 1 5 0 108.693 -0.143 0.002 0.000 0.115 H19 C9 #19 H17 5 1 5 0 108.693 -0.143 0.000 0.000 0.115 H18 C9 #19 H19 5 1 5 0 106.499 -2.337 0.004 -0.002 0.115 H19 C9 #19 H18 5 1 5 0 106.499 -2.337 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3353 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C1 C4 #14 79 81 80 1 10.835 0.064 0.025 N2 N1 C4 C1 #8 79 81 1 80 -11.606 0.074 0.025 C1 N1 C4 N2 #5 80 81 1 79 13.276 0.097 0.025 N3 N4 C1 C6 #16 79 81 80 1 -11.568 0.073 0.025 N3 N4 C6 C1 #8 79 81 1 80 12.268 0.082 0.025 C1 N4 C6 N3 #6 80 81 1 79 -14.539 0.116 0.025 N1 C1 N4 C2 #9 81 80 81 1 0.641 0.001 0.080 N1 C1 C2 N4 #7 81 80 1 81 -0.774 0.001 0.080 N4 C1 C2 N1 #3 81 80 1 81 0.816 0.001 0.080 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5094 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N7 #13 N6 #12 N5 18 62 9 9 0 -98.178 3.527 0.000 3.600 0.000 O1 S1 #1 N7 #13 N6 32 18 62 9 0 -47.065 0.055 0.000 0.000 0.500 O1 S1 #1 C5 #15 H5 32 18 1 5 0 179.396 0.000 0.000 0.585 0.388 O1 S1 #1 C5 #15 H6 32 18 1 5 0 60.067 0.439 0.000 0.585 0.388 O1 S1 #1 C5 #15 H7 32 18 1 5 0 -59.233 0.432 0.000 0.585 0.388 N1 N2 #5 N3 #6 N4 81 79 79 81 0 0.423 0.000 0.000 6.000 0.000 N1 C1 #8 N4 #7 N3 81 80 81 79 0 8.072 0.079 0.000 4.000 0.000 N1 C1 #8 N4 #7 C6 81 80 81 1 0 -156.459 0.638 0.000 4.000 0.000 N1 C1 #8 C2 #9 C3 81 80 1 1 0 -116.311 0.000 0.000 0.000 0.000 N1 C1 #8 C2 #9 N5 81 80 1 9 0 115.780 0.000 0.000 0.000 0.000 N1 C1 #8 C2 #9 H1 81 80 1 5 0 0.439 0.000 0.000 0.000 0.000 O2 S1 #1 N7 #13 N6 32 18 62 9 0 90.352 0.255 0.000 0.000 0.500 O2 S1 #1 C5 #15 H5 32 18 1 5 0 59.061 0.431 0.000 0.585 0.388 O2 S1 #1 C5 #15 H6 32 18 1 5 0 -60.268 0.441 0.000 0.585 0.388 O2 S1 #1 C5 #15 H7 32 18 1 5 0 -179.569 0.000 0.000 0.585 0.388 N2 N1 #3 C1 #8 N4 79 81 80 81 0 -7.849 0.075 0.000 4.000 0.000 N2 N1 #3 C1 #8 C2 79 81 80 1 0 172.948 0.060 0.000 4.000 0.000 N2 N1 #3 C4 #14 H2 79 81 1 5 0 138.073 0.000 0.000 0.000 0.000 N2 N1 #3 C4 #14 H3 79 81 1 5 0 17.701 0.000 0.000 0.000 0.000 N2 N1 #3 C4 #14 H4 79 81 1 5 0 -102.191 0.000 0.000 0.000 0.000 N2 N3 #6 N4 #7 C1 79 79 81 80 0 -5.525 0.056 0.000 6.000 0.000 N2 N3 #6 N4 #7 C6 79 79 81 1 0 161.428 0.609 0.000 6.000 0.000 N3 N2 #5 N1 #3 C1 79 79 81 80 0 4.825 0.042 0.000 6.000 0.000 N3 N2 #5 N1 #3 C4 79 79 81 1 0 -162.803 0.525 0.000 6.000 0.000 N3 N4 #7 C1 #8 C2 79 81 80 1 0 -172.767 0.063 0.000 4.000 0.000 N3 N4 #7 C6 #16 H8 79 81 1 5 0 -155.118 0.000 0.000 0.000 0.000 N3 N4 #7 C6 #16 H9 79 81 1 5 0 84.409 0.000 0.000 0.000 0.000 N3 N4 #7 C6 #16 H10 79 81 1 5 0 -34.067 0.000 0.000 0.000 0.000 N4 C1 #8 N1 #3 C4 81 80 81 1 0 157.995 0.562 0.000 4.000 0.000 N4 C1 #8 C2 #9 C3 81 80 1 1 0 64.702 0.000 0.000 0.000 0.000 N4 C1 #8 C2 #9 N5 81 80 1 9 0 -63.206 0.000 0.000 0.000 0.000 N4 C1 #8 C2 #9 H1 81 80 1 5 0 -178.547 0.000 0.000 0.000 0.000 C1 N1 #3 C4 #14 H2 80 81 1 5 0 -26.753 0.000 0.000 0.000 0.000 C1 N1 #3 C4 #14 H3 80 81 1 5 0 -147.126 0.000 0.000 0.000 0.000 C1 N1 #3 C4 #14 H4 80 81 1 5 0 92.983 0.000 0.000 0.000 0.000 C1 N4 #7 C6 #16 H8 80 81 1 5 0 8.467 0.000 0.000 0.000 0.000 C1 N4 #7 C6 #16 H9 80 81 1 5 0 -112.007 0.000 0.000 0.000 0.000 C1 N4 #7 C6 #16 H10 80 81 1 5 0 129.517 0.000 0.000 0.000 0.000 C1 C2 #9 C3 #10 C7 80 1 1 1 0 172.858 0.010 0.000 0.000 0.300 C1 C2 #9 C3 #10 C8 80 1 1 1 0 54.855 0.005 0.000 0.000 0.300 C1 C2 #9 C3 #10 C9 80 1 1 1 0 -66.326 0.008 0.000 0.000 0.300 C1 C2 #9 N5 #11 N6 80 1 9 9 0 -77.621 0.000 0.000 0.000 0.000 C2 C1 #8 N1 #3 C4 1 80 81 1 0 -21.208 0.523 0.000 4.000 0.000 C2 C1 #8 N4 #7 C6 1 80 81 1 0 22.702 0.596 0.000 4.000 0.000 C2 C3 #10 C7 #17 H11 1 1 1 5 0 64.346 -0.051 0.639 -0.630 0.264 C2 C3 #10 C7 #17 H12 1 1 1 5 0 -56.077 0.067 0.639 -0.630 0.264 C2 C3 #10 C7 #17 H13 1 1 1 5 0 -175.813 0.001 0.639 -0.630 0.264 C2 C3 #10 C8 #18 H14 1 1 1 5 0 -63.447 -0.040 0.639 -0.630 0.264 C2 C3 #10 C8 #18 H15 1 1 1 5 0 176.732 0.000 0.639 -0.630 0.264 C2 C3 #10 C8 #18 H16 1 1 1 5 0 56.864 0.054 0.639 -0.630 0.264 C2 C3 #10 C9 #19 H17 1 1 1 5 0 -53.395 0.112 0.639 -0.630 0.264 C2 C3 #10 C9 #19 H18 1 1 1 5 0 -173.035 0.002 0.639 -0.630 0.264 C2 C3 #10 C9 #19 H19 1 1 1 5 0 68.493 -0.096 0.639 -0.630 0.264 C2 N5 #11 N6 #12 N7 1 9 9 62 0 149.819 3.033 0.000 12.000 0.000 C3 C2 #9 N5 #11 N6 1 1 9 9 0 150.943 0.000 0.000 0.000 0.000 N5 C2 #9 C3 #10 C7 9 1 1 1 0 -61.627 0.001 0.000 0.000 0.300 N5 C2 #9 C3 #10 C8 9 1 1 1 0 -179.629 0.000 0.000 0.000 0.300 N5 C2 #9 C3 #10 C9 9 1 1 1 0 59.190 0.000 0.000 0.000 0.300 N6 N5 #11 C2 #9 H1 9 9 1 5 0 33.497 0.000 0.000 0.000 0.000 N6 N7 #13 S1 #1 C5 9 62 18 1 0 -158.647 0.141 0.000 0.000 0.500 N7 S1 #1 C5 #15 H5 62 18 1 5 0 -60.082 0.000 0.000 0.000 -0.088 N7 S1 #1 C5 #15 H6 62 18 1 5 0 -179.411 0.000 0.000 0.000 -0.088 N7 S1 #1 C5 #15 H7 62 18 1 5 0 61.289 0.000 0.000 0.000 -0.088 C7 C3 #10 C2 #9 H1 1 1 1 5 0 57.721 0.041 0.639 -0.630 0.264 C7 C3 #10 C8 #18 H14 1 1 1 5 0 177.899 0.000 0.639 -0.630 0.264 C7 C3 #10 C8 #18 H15 1 1 1 5 0 58.078 0.035 0.639 -0.630 0.264 C7 C3 #10 C8 #18 H16 1 1 1 5 0 -61.790 -0.018 0.639 -0.630 0.264 C7 C3 #10 C9 #19 H17 1 1 1 5 0 67.951 -0.091 0.639 -0.630 0.264 C7 C3 #10 C9 #19 H18 1 1 1 5 0 -51.689 0.142 0.639 -0.630 0.264 C7 C3 #10 C9 #19 H19 1 1 1 5 0 -170.161 0.003 0.639 -0.630 0.264 C8 C3 #10 C2 #9 H1 1 1 1 5 0 -60.282 0.003 0.639 -0.630 0.264 C8 C3 #10 C7 #17 H11 1 1 1 5 0 -176.925 0.000 0.639 -0.630 0.264 C8 C3 #10 C7 #17 H12 1 1 1 5 0 62.653 -0.030 0.639 -0.630 0.264 C8 C3 #10 C7 #17 H13 1 1 1 5 0 -57.084 0.051 0.639 -0.630 0.264 C8 C3 #10 C9 #19 H17 1 1 1 5 0 -175.048 0.001 0.639 -0.630 0.264 C8 C3 #10 C9 #19 H18 1 1 1 5 0 65.312 -0.062 0.639 -0.630 0.264 C8 C3 #10 C9 #19 H19 1 1 1 5 0 -53.160 0.116 0.639 -0.630 0.264 C9 C3 #10 C2 #9 H1 1 1 1 5 0 178.537 0.000 0.639 -0.630 0.264 C9 C3 #10 C7 #17 H11 1 1 1 5 0 -59.720 0.011 0.639 -0.630 0.264 C9 C3 #10 C7 #17 H12 1 1 1 5 0 179.857 0.000 0.639 -0.630 0.264 C9 C3 #10 C7 #17 H13 1 1 1 5 0 60.121 0.005 0.639 -0.630 0.264 C9 C3 #10 C8 #18 H14 1 1 1 5 0 60.835 -0.005 0.639 -0.630 0.264 C9 C3 #10 C8 #18 H15 1 1 1 5 0 -58.986 0.022 0.639 -0.630 0.264 C9 C3 #10 C8 #18 H16 1 1 1 5 0 -178.854 0.000 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 12.8798 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.391 16.166 59.469 -43.303 -24.827 9.052 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 S1 #1 3.943 -0.131 0.100 -0.231 -27.930 3.853 0.134 N1 #3 O1 #2 3.340 -0.039 0.225 -0.264 29.094 3.650 0.074 O2 #4 N1 #3 4.041 -0.056 0.020 -0.076 24.112 3.650 0.074 N2 #5 S1 #1 4.428 -0.099 0.031 -0.130 2.343 3.945 0.138 N2 #5 O1 #2 3.803 -0.072 0.064 -0.135 -2.409 3.767 0.072 N2 #5 O2 #4 4.170 -0.055 0.019 -0.074 -2.199 3.767 0.072 N3 #6 S1 #1 4.376 -0.104 0.036 -0.140 2.371 3.945 0.138 N3 #6 O1 #2 4.150 -0.056 0.020 -0.076 -2.210 3.767 0.072 N3 #6 O2 #4 3.729 -0.072 0.082 -0.154 -2.456 3.767 0.072 N4 #7 S1 #1 3.838 -0.134 0.141 -0.276 -28.684 3.853 0.134 N4 #7 O1 #2 3.959 -0.061 0.026 -0.087 24.603 3.650 0.074 N4 #7 O2 #4 3.240 0.003 0.325 -0.322 29.984 3.650 0.074 C1 #8 S1 #1 3.663 -0.095 0.341 -0.436 43.113 3.945 0.134 C1 #8 O1 #2 3.578 -0.061 0.134 -0.195 -39.032 3.767 0.070 C1 #8 O2 #4 3.593 -0.063 0.127 -0.190 -38.870 3.767 0.070 C2 #9 S1 #1 3.973 -0.135 0.133 -0.267 23.661 3.968 0.135 C2 #9 O1 #2 4.130 -0.056 0.023 -0.079 -20.137 3.795 0.069 C2 #9 O2 #4 4.198 -0.053 0.019 -0.071 -19.814 3.795 0.069 C2 #9 N2 #5 3.681 -0.057 0.152 -0.209 1.120 3.914 0.070 C2 #9 N3 #6 3.697 -0.059 0.143 -0.203 1.115 3.914 0.070 C3 #10 N1 #3 3.697 -0.066 0.103 -0.169 0.000 3.819 0.068 C3 #10 N3 #6 4.517 -0.044 0.011 -0.054 0.000 3.914 0.070 C3 #10 N4 #7 3.388 0.004 0.302 -0.298 0.000 3.819 0.068 N5 #11 S1 #1 3.133 0.753 1.886 -1.133 -14.144 3.899 0.137 N5 #11 O1 #2 3.745 -0.073 0.065 -0.138 13.992 3.709 0.073 N5 #11 N1 #3 3.468 -0.050 0.183 -0.233 7.958 3.736 0.072 N5 #11 O2 #4 3.459 -0.055 0.177 -0.231 15.133 3.709 0.073 N5 #11 N3 #6 4.323 -0.051 0.015 -0.066 -0.803 3.841 0.072 N5 #11 N4 #7 3.112 0.192 0.663 -0.472 8.856 3.736 0.072 N6 #12 O1 #2 2.872 0.731 1.500 -0.769 23.875 3.709 0.073 N6 #12 N1 #3 3.520 -0.060 0.152 -0.212 18.322 3.736 0.072 N6 #12 O2 #4 3.229 0.044 0.406 -0.362 21.278 3.709 0.073 N6 #12 N4 #7 3.676 -0.071 0.088 -0.160 17.553 3.736 0.072 N6 #12 C1 #8 2.856 1.211 2.159 -0.947 -24.229 3.841 0.070 N6 #12 C3 #10 3.529 -0.034 0.218 -0.252 0.000 3.867 0.069 N7 #13 N1 #3 4.354 -0.052 0.019 -0.071 3.759 3.950 0.067 N7 #13 N4 #7 4.234 -0.058 0.027 -0.085 3.865 3.950 0.067 N7 #13 C1 #8 3.753 -0.050 0.169 -0.219 -6.250 4.032 0.069 N7 #13 C2 #9 3.409 0.144 0.569 -0.425 -3.063 4.053 0.069 N7 #13 C3 #10 4.685 -0.043 0.010 -0.053 0.000 4.053 0.069 C4 #14 S1 #1 4.197 -0.121 0.065 -0.187 29.539 3.968 0.135 C4 #14 O1 #2 3.218 0.115 0.519 -0.403 -33.947 3.795 0.069 C4 #14 N3 #6 3.449 0.016 0.334 -0.318 1.573 3.914 0.070 C4 #14 N4 #7 3.499 -0.037 0.204 -0.241 -16.484 3.819 0.068 C4 #14 C2 #9 3.197 0.309 0.833 -0.525 15.375 3.938 0.068 C4 #14 C3 #10 4.421 -0.048 0.015 -0.063 0.000 3.938 0.068 C4 #14 N5 #11 4.013 -0.066 0.043 -0.109 -10.334 3.867 0.069 C4 #14 N6 #12 3.679 -0.062 0.130 -0.192 -19.726 3.867 0.069 C4 #14 N7 #13 4.541 -0.050 0.016 -0.065 -4.056 4.053 0.069 C5 #15 N6 #12 3.785 -0.068 0.091 -0.159 -2.944 3.867 0.069 C6 #16 S1 #1 3.960 -0.135 0.138 -0.273 31.279 3.968 0.135 C6 #16 N1 #3 3.501 -0.038 0.203 -0.240 -16.475 3.819 0.068 C6 #16 O2 #4 2.977 0.564 1.230 -0.666 -36.646 3.795 0.069 C6 #16 N2 #5 3.443 0.020 0.342 -0.322 1.576 3.914 0.070 C6 #16 C2 #9 3.305 0.150 0.574 -0.424 14.881 3.938 0.068 C6 #16 C3 #10 3.855 -0.067 0.089 -0.156 0.000 3.938 0.068 C6 #16 N5 #11 3.307 0.089 0.472 -0.384 -12.508 3.867 0.069 C6 #16 N6 #12 4.035 -0.065 0.040 -0.105 -18.010 3.867 0.069 C6 #16 N7 #13 4.283 -0.062 0.034 -0.096 -4.298 4.053 0.069 C7 #17 C1 #8 3.940 -0.068 0.062 -0.130 0.000 3.914 0.068 C7 #17 N5 #11 2.985 0.724 1.466 -0.742 0.000 3.867 0.069 C7 #17 N6 #12 3.841 -0.069 0.076 -0.145 0.000 3.867 0.069 C8 #18 N1 #3 3.718 -0.067 0.096 -0.162 0.000 3.819 0.068 C8 #18 N4 #7 3.812 -0.068 0.070 -0.138 0.000 3.819 0.068 C8 #18 C1 #8 3.067 0.565 1.223 -0.659 0.000 3.914 0.068 C8 #18 N5 #11 3.843 -0.069 0.075 -0.144 0.000 3.867 0.069 C8 #18 C4 #14 4.376 -0.051 0.017 -0.068 0.000 3.938 0.068 C9 #19 N4 #7 3.415 -0.008 0.274 -0.283 0.000 3.819 0.068 C9 #19 C1 #8 3.256 0.187 0.635 -0.449 0.000 3.914 0.068 C9 #19 N5 #11 3.044 0.539 1.194 -0.655 0.000 3.867 0.069 C9 #19 N6 #12 4.265 -0.053 0.019 -0.073 0.000 3.867 0.069 C9 #19 C6 #16 3.334 0.119 0.519 -0.401 0.000 3.938 0.068 H1 #20 N1 #3 2.568 0.482 0.893 -0.411 0.000 3.409 0.033 H1 #20 N4 #7 3.369 -0.033 0.038 -0.071 0.000 3.409 0.033 H1 #20 N6 #12 2.331 1.781 2.620 -0.839 0.000 3.489 0.031 H1 #20 N7 #13 3.651 -0.025 0.038 -0.063 0.000 3.763 0.026 H1 #20 C4 #14 2.688 0.461 0.833 -0.371 0.000 3.599 0.028 H1 #20 C7 #17 2.680 0.480 0.859 -0.379 0.000 3.599 0.028 H1 #20 C8 #18 2.703 0.430 0.788 -0.359 0.000 3.599 0.028 H1 #20 C9 #19 3.489 -0.027 0.042 -0.069 0.000 3.599 0.028 H2 #21 S1 #1 3.638 -0.054 0.055 -0.109 0.000 3.643 0.054 H2 #21 O1 #2 2.723 0.170 0.444 -0.274 0.000 3.368 0.034 H2 #21 N2 #5 3.219 -0.010 0.105 -0.115 0.000 3.563 0.030 H2 #21 C1 #8 2.722 0.349 0.678 -0.329 0.000 3.563 0.029 H2 #21 C2 #9 2.976 0.088 0.281 -0.193 0.000 3.599 0.028 H2 #21 N5 #11 3.491 -0.031 0.031 -0.062 0.000 3.489 0.031 H2 #21 N6 #12 2.901 0.086 0.293 -0.207 0.000 3.489 0.031 H2 #21 N7 #13 3.757 -0.026 0.026 -0.052 0.000 3.763 0.026 H2 #21 H1 #20 2.327 0.180 0.390 -0.210 0.000 2.970 0.022 H3 #22 O1 #2 3.172 -0.029 0.074 -0.102 0.000 3.368 0.034 H3 #22 N2 #5 2.502 1.015 1.597 -0.583 0.000 3.563 0.030 H3 #22 N3 #6 3.674 -0.029 0.020 -0.049 0.000 3.563 0.030 H3 #22 C1 #8 3.330 -0.022 0.067 -0.089 0.000 3.563 0.029 H4 #23 N2 #5 2.990 0.066 0.252 -0.186 0.000 3.563 0.030 H4 #23 C1 #8 3.042 0.039 0.200 -0.161 0.000 3.563 0.029 H4 #23 C2 #9 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H4 #23 H1 #20 2.794 -0.018 0.047 -0.064 0.000 2.970 0.022 H5 #24 O1 #2 3.504 -0.033 0.021 -0.053 0.000 3.368 0.034 H5 #24 O2 #4 2.799 0.097 0.327 -0.230 0.000 3.368 0.034 H5 #24 N7 #13 2.791 0.466 0.825 -0.359 0.000 3.763 0.026 H6 #25 O1 #2 2.792 0.102 0.335 -0.233 0.000 3.368 0.034 H6 #25 O2 #4 2.791 0.103 0.336 -0.234 0.000 3.368 0.034 H6 #25 N7 #13 3.554 -0.022 0.053 -0.075 0.000 3.763 0.026 H7 #26 O1 #2 2.802 0.094 0.322 -0.228 0.000 3.368 0.034 H7 #26 O2 #4 3.501 -0.033 0.021 -0.054 0.000 3.368 0.034 H7 #26 N7 #13 2.801 0.446 0.797 -0.351 0.000 3.763 0.026 H8 #27 S1 #1 3.595 -0.054 0.064 -0.118 0.000 3.643 0.054 H8 #27 O2 #4 2.768 0.123 0.370 -0.247 0.000 3.368 0.034 H8 #27 N3 #6 3.279 -0.018 0.084 -0.102 0.000 3.563 0.030 H8 #27 C1 #8 2.725 0.344 0.671 -0.327 0.000 3.563 0.029 H8 #27 C2 #9 3.003 0.072 0.253 -0.182 0.000 3.599 0.028 H8 #27 C3 #10 3.554 -0.028 0.033 -0.061 0.000 3.599 0.028 H8 #27 N5 #11 2.596 0.537 0.960 -0.422 0.000 3.489 0.031 H8 #27 N6 #12 3.409 -0.031 0.042 -0.072 0.000 3.489 0.031 H8 #27 N7 #13 3.578 -0.023 0.049 -0.072 0.000 3.763 0.026 H8 #27 C9 #19 2.999 0.074 0.258 -0.184 0.000 3.599 0.028 H9 #28 N3 #6 2.850 0.178 0.431 -0.253 0.000 3.563 0.030 H9 #28 C1 #8 3.169 0.000 0.123 -0.123 0.000 3.563 0.029 H9 #28 C2 #9 3.832 -0.025 0.012 -0.037 0.000 3.599 0.028 H9 #28 C9 #19 3.120 0.021 0.163 -0.142 0.000 3.599 0.028 H10 #29 S1 #1 3.857 -0.049 0.026 -0.075 0.000 3.643 0.054 H10 #29 O2 #4 2.595 0.370 0.743 -0.373 0.000 3.368 0.034 H10 #29 N2 #5 3.650 -0.029 0.022 -0.051 0.000 3.563 0.030 H10 #29 N3 #6 2.535 0.880 1.417 -0.537 0.000 3.563 0.030 H10 #29 C1 #8 3.272 -0.017 0.084 -0.100 0.000 3.563 0.029 H11 #30 C2 #9 2.814 0.243 0.520 -0.277 0.000 3.599 0.028 H11 #30 N5 #11 2.697 0.319 0.650 -0.331 0.000 3.489 0.031 H11 #30 N6 #12 3.533 -0.031 0.027 -0.057 0.000 3.489 0.031 H11 #30 C8 #18 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H11 #30 C9 #19 2.747 0.345 0.668 -0.323 0.000 3.599 0.028 H11 #30 H1 #20 3.101 -0.020 0.012 -0.033 0.000 2.970 0.022 H12 #31 C2 #9 2.742 0.354 0.681 -0.327 0.000 3.599 0.028 H12 #31 N5 #11 3.305 -0.027 0.062 -0.089 0.000 3.489 0.031 H12 #31 C8 #18 2.769 0.307 0.614 -0.307 0.000 3.599 0.028 H12 #31 C9 #19 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H12 #31 H1 #20 2.437 0.079 0.235 -0.156 0.000 2.970 0.022 H13 #32 C2 #9 3.490 -0.027 0.042 -0.069 0.000 3.599 0.028 H13 #32 C8 #18 2.724 0.387 0.729 -0.341 0.000 3.599 0.028 H13 #32 C9 #19 2.746 0.346 0.670 -0.324 0.000 3.599 0.028 H14 #33 N1 #3 3.287 -0.031 0.052 -0.083 0.000 3.409 0.033 H14 #33 N2 #5 3.843 -0.025 0.011 -0.036 0.000 3.563 0.030 H14 #33 N3 #6 3.820 -0.026 0.012 -0.038 0.000 3.563 0.030 H14 #33 N4 #7 3.252 -0.030 0.060 -0.089 0.000 3.409 0.033 H14 #33 C1 #8 2.771 0.270 0.564 -0.294 0.000 3.563 0.029 H14 #33 C2 #9 2.806 0.253 0.535 -0.282 0.000 3.599 0.028 H14 #33 C7 #17 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H14 #33 C9 #19 2.758 0.326 0.641 -0.315 0.000 3.599 0.028 H14 #33 H1 #20 3.123 -0.020 0.011 -0.031 0.000 2.970 0.022 H15 #34 C2 #9 3.490 -0.027 0.042 -0.069 0.000 3.599 0.028 H15 #34 C7 #17 2.731 0.374 0.710 -0.336 0.000 3.599 0.028 H15 #34 C9 #19 2.739 0.360 0.689 -0.330 0.000 3.599 0.028 H15 #34 H12 #31 3.105 -0.020 0.012 -0.032 0.000 2.970 0.022 H15 #34 H13 #32 2.496 0.046 0.179 -0.133 0.000 2.970 0.022 H16 #35 N1 #3 3.653 -0.028 0.013 -0.042 0.000 3.409 0.033 H16 #35 C1 #8 3.323 -0.021 0.069 -0.091 0.000 3.563 0.029 H16 #35 C2 #9 2.749 0.342 0.664 -0.322 0.000 3.599 0.028 H16 #35 C7 #17 2.762 0.320 0.632 -0.312 0.000 3.599 0.028 H16 #35 C9 #19 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H16 #35 H1 #20 2.470 0.059 0.202 -0.143 0.000 2.970 0.022 H16 #35 H12 #31 2.581 0.014 0.122 -0.108 0.000 2.970 0.022 H16 #35 H13 #32 3.082 -0.020 0.013 -0.034 0.000 2.970 0.022 H17 #36 N4 #7 3.600 -0.030 0.016 -0.046 0.000 3.409 0.033 H17 #36 C1 #8 3.550 -0.029 0.030 -0.059 0.000 3.563 0.029 H17 #36 C2 #9 2.810 0.247 0.526 -0.279 0.000 3.599 0.028 H17 #36 N5 #11 2.701 0.312 0.640 -0.328 0.000 3.489 0.031 H17 #36 C6 #16 3.170 0.007 0.135 -0.128 0.000 3.599 0.028 H17 #36 C7 #17 2.818 0.237 0.512 -0.274 0.000 3.599 0.028 H17 #36 C8 #18 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H17 #36 H8 #27 2.520 0.035 0.161 -0.126 0.000 2.970 0.022 H17 #36 H9 #28 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022 H17 #36 H11 #30 2.627 0.003 0.099 -0.096 0.000 2.970 0.022 H18 #37 C2 #9 3.528 -0.028 0.036 -0.064 0.000 3.599 0.028 H18 #37 C7 #17 2.672 0.499 0.885 -0.386 0.000 3.599 0.028 H18 #37 C8 #18 2.786 0.282 0.577 -0.295 0.000 3.599 0.028 H18 #37 H11 #30 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022 H18 #37 H13 #32 2.464 0.063 0.208 -0.145 0.000 2.970 0.022 H18 #37 H15 #34 2.578 0.015 0.123 -0.108 0.000 2.970 0.022 H19 #38 N4 #7 2.849 0.081 0.291 -0.211 0.000 3.409 0.033 H19 #38 C1 #8 3.052 0.035 0.192 -0.157 0.000 3.563 0.029 H19 #38 C2 #9 2.919 0.130 0.349 -0.219 0.000 3.599 0.028 H19 #38 N5 #11 3.523 -0.031 0.027 -0.058 0.000 3.489 0.031 H19 #38 C6 #16 2.734 0.368 0.702 -0.333 0.000 3.599 0.028 H19 #38 C7 #17 3.459 -0.026 0.046 -0.073 0.000 3.599 0.028 H19 #38 C8 #18 2.693 0.451 0.818 -0.367 0.000 3.599 0.028 H19 #38 H8 #27 2.743 -0.014 0.059 -0.072 0.000 2.970 0.022 H19 #38 H9 #28 2.282 0.241 0.479 -0.238 0.000 2.970 0.022 H19 #38 H14 #33 2.500 0.044 0.177 -0.132 0.000 2.970 0.022 H19 #38 H15 #34 2.998 -0.021 0.019 -0.041 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,3-DIETHYL-2,4-BIS(DIMETHYLAMINO)-1LAMBDA-3-,3LAMBDA-3--DI 981051420 New Structure Name/Conformational Index: SINMIL RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 P N1 #2 NR+ N2 #3 NR+ C1 #4 CR4R C2 #5 CR4R C3 #6 CR C4 #7 CR C5 #8 CR C6 #9 CR H1 #10 HNR+ H2 #11 HNR+ H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HC H7 #16 HC H8 #17 HC H9 #18 HC H10 #19 HC H11 #20 HC H12 #21 HC H13 #22 HC H14 #23 HC H15 #24 HC P1A #25 P C5A #26 CR C6A #27 CR C3A #28 CR H10A #29 HC H11A #30 HC H12A #31 HC H13A #32 HC H14A #33 HC H15A #34 HC C4A #35 CR H5A #36 HC H6A #37 HC H7A #38 HC H8A #39 HC H9A #40 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 26 N1 #2 34 N2 #3 34 C1 #4 20 C2 #5 20 C3 #6 1 C4 #7 1 C5 #8 1 C6 #9 1 H1 #10 36 H2 #11 36 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 5 H7 #16 5 H8 #17 5 H9 #18 5 H10 #19 5 H11 #20 5 H12 #21 5 H13 #22 5 H14 #23 5 H15 #24 5 P1A #25 26 C5A #26 1 C6A #27 1 C3A #28 1 H10A #29 5 H11A #30 5 H12A #31 5 H13A #32 5 H14A #33 5 H15A #34 5 C4A #35 1 H5A #36 5 H6A #37 5 H7A #38 5 H8A #39 5 H9A #40 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 N1 #2 1.000 N2 #3 1.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.000 P1A #25 0.000 C5A #26 0.000 C6A #27 0.000 C3A #28 0.000 H10A #29 0.000 H11A #30 0.000 H12A #31 0.000 H13A #32 0.000 H14A #33 0.000 H15A #34 0.000 C4A #35 0.000 H5A #36 0.000 H6A #37 0.000 H7A #38 0.000 H8A #39 0.000 H9A #40 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 -0.413 N1 #2 -0.928 N2 #3 -0.928 C1 #4 0.718 C2 #5 0.718 C3 #6 0.167 C4 #7 0.000 C5 #8 0.503 C6 #9 0.503 H1 #10 0.450 H2 #11 0.450 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 H8 #17 0.000 H9 #18 0.000 H10 #19 0.000 H11 #20 0.000 H12 #21 0.000 H13 #22 0.000 H14 #23 0.000 H15 #24 0.000 P1A #25 -0.413 C5A #26 0.503 C6A #27 0.503 C3A #28 0.167 H10A #29 0.000 H11A #30 0.000 H12A #31 0.000 H13A #32 0.000 H14A #33 0.000 H15A #34 0.000 C4A #35 0.000 H5A #36 0.000 H6A #37 0.000 H7A #38 0.000 H8A #39 0.000 H9A #40 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -32.59556 Bond Stretching 2.35270 Angle Bending 8.65241 Out-of-Plane Bending 0.00000 Stretch-Bend 0.10417 Bond Torsion Rotatable Bonds -4.83427 Ring Bonds 6.69974 Total Torsion 1.86547 Nonbonded vdW Repulsion 59.21616 vdW Attraction -38.29087 Net vdW 20.92529 Electrostatic -66.49560 RMS gradient = 2.19E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 C1 #4 26 20 0 1.894 1.853 0.041 0.289 2.588 P1 #1 C2 #5 26 20 0 1.887 1.853 0.034 0.197 2.588 P1 #1 C3 #6 26 1 0 1.857 1.830 0.027 0.140 2.790 N1 #2 C1 #4 34 20 0 1.483 1.460 0.023 0.154 4.171 N1 #2 C5 #8 34 1 0 1.506 1.480 0.026 0.182 3.844 N1 #2 H1 #10 34 36 0 1.028 1.028 0.000 0.000 6.163 N1 #2 C5A #26 34 1 0 1.506 1.480 0.026 0.184 3.844 N2 #3 C2 #5 34 20 0 1.478 1.460 0.018 0.092 4.171 N2 #3 C6 #9 34 1 0 1.508 1.480 0.028 0.209 3.844 N2 #3 H2 #11 34 36 0 1.028 1.028 0.000 0.000 6.163 N2 #3 C6A #27 34 1 0 1.508 1.480 0.028 0.209 3.844 C1 #4 H3 #12 20 5 0 1.093 1.093 0.000 0.000 4.852 C1 #4 P1A #25 20 26 0 1.894 1.853 0.041 0.289 2.588 C2 #5 H4 #13 20 5 0 1.094 1.093 0.001 0.001 4.852 C2 #5 P1A #25 20 26 0 1.887 1.853 0.034 0.197 2.588 C3 #6 C4 #7 1 1 0 1.517 1.508 0.009 0.026 4.258 C3 #6 H5 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #6 H6 #15 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #7 H7 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #7 H8 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #7 H9 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #8 H10 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #8 H11 #20 1 5 0 1.092 1.093 -0.001 0.001 4.766 C5 #8 H12 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #9 H13 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #9 H14 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #9 H15 #24 1 5 0 1.092 1.093 -0.001 0.000 4.766 P1A #25 C3A #28 26 1 0 1.857 1.830 0.027 0.140 2.790 C5A #26 H10A #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C5A #26 H11A #30 1 5 0 1.092 1.093 -0.001 0.001 4.766 C5A #26 H12A #31 1 5 0 1.094 1.093 0.001 0.000 4.766 C6A #27 H13A #32 1 5 0 1.094 1.093 0.001 0.000 4.766 C6A #27 H14A #33 1 5 0 1.094 1.093 0.001 0.000 4.766 C6A #27 H15A #34 1 5 0 1.092 1.093 -0.001 0.000 4.766 C3A #28 C4A #35 1 1 0 1.517 1.508 0.009 0.026 4.258 C3A #28 H5A #36 1 5 0 1.095 1.093 0.002 0.001 4.766 C3A #28 H6A #37 1 5 0 1.096 1.093 0.003 0.002 4.766 C4A #35 H7A #38 1 5 0 1.095 1.093 0.002 0.002 4.766 C4A #35 H8A #39 1 5 0 1.094 1.093 0.001 0.000 4.766 C4A #35 H9A #40 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.3527 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 P1 #1 C2 20 26 20 4 84.451 83.624 0.827 0.019 1.252 C1 P1 #1 C3 20 26 1 0 101.128 98.171 2.957 0.202 1.075 C2 P1 #1 C3 20 26 1 0 98.281 98.171 0.110 0.000 1.075 C1 N1 #2 C5 20 34 1 0 110.295 106.135 4.160 0.442 1.201 C1 N1 #2 H1 20 34 36 0 110.131 112.526 -2.395 0.085 0.665 C1 N1 #2 C5A 20 34 1 0 110.294 106.135 4.159 0.442 1.201 C5 N1 #2 H1 1 34 36 0 108.128 111.206 -3.078 0.122 0.576 C5 N1 #2 C5A 1 34 1 0 109.811 112.251 -2.440 0.114 0.862 H1 N1 #2 C5A 36 34 1 0 108.127 111.206 -3.079 0.122 0.576 C2 N2 #3 C6 20 34 1 0 109.904 106.135 3.769 0.364 1.201 C2 N2 #3 H2 20 34 36 0 110.405 112.526 -2.121 0.067 0.665 C2 N2 #3 C6A 20 34 1 0 109.904 106.135 3.769 0.364 1.201 C6 N2 #3 H2 1 34 36 0 108.269 111.206 -2.937 0.111 0.576 C6 N2 #3 C6A 1 34 1 0 110.055 112.251 -2.196 0.093 0.862 H2 N2 #3 C6A 36 34 1 0 108.269 111.206 -2.937 0.111 0.576 P1 C1 #4 N1 26 20 34 0 113.000 113.805 -0.805 0.012 0.843 P1 C1 #4 H3 26 20 5 0 111.824 109.722 2.102 0.045 0.472 P1 C1 #4 P1A 26 20 26 4 88.438 96.811 -8.373 1.284 0.789 N1 C1 #4 H3 34 20 5 0 115.715 112.000 3.715 0.195 0.661 N1 C1 #4 P1A 34 20 26 0 113.000 113.805 -0.805 0.012 0.843 H3 C1 #4 P1A 5 20 26 0 111.824 109.722 2.102 0.045 0.472 P1 C2 #5 N2 26 20 34 0 114.081 113.805 0.276 0.001 0.843 P1 C2 #5 H4 26 20 5 0 111.085 109.722 1.363 0.019 0.472 P1 C2 #5 P1A 26 20 26 4 88.875 96.811 -7.936 1.150 0.789 N2 C2 #5 H4 34 20 5 0 114.893 112.000 2.893 0.119 0.661 N2 C2 #5 P1A 34 20 26 0 114.081 113.805 0.276 0.001 0.843 H4 C2 #5 P1A 5 20 26 0 111.085 109.722 1.363 0.019 0.472 P1 C3 #6 C4 26 1 1 0 112.795 109.879 2.916 0.152 0.833 P1 C3 #6 H5 26 1 5 0 110.893 111.172 -0.279 0.001 0.466 P1 C3 #6 H6 26 1 5 0 107.681 111.172 -3.491 0.128 0.466 C4 C3 #6 H5 1 1 5 0 109.601 110.549 -0.948 0.013 0.636 C4 C3 #6 H6 1 1 5 0 108.630 110.549 -1.919 0.052 0.636 H5 C3 #6 H6 5 1 5 0 107.034 108.836 -1.802 0.037 0.516 C3 C4 #7 H7 1 1 5 0 109.956 110.549 -0.593 0.005 0.636 C3 C4 #7 H8 1 1 5 0 111.532 110.549 0.983 0.013 0.636 C3 C4 #7 H9 1 1 5 0 111.775 110.549 1.226 0.021 0.636 H7 C4 #7 H8 5 1 5 0 107.360 108.836 -1.476 0.025 0.516 H7 C4 #7 H9 5 1 5 0 107.821 108.836 -1.015 0.012 0.516 H8 C4 #7 H9 5 1 5 0 108.223 108.836 -0.613 0.004 0.516 N1 C5 #8 H10 34 1 5 0 109.026 106.224 2.802 0.147 0.872 N1 C5 #8 H11 34 1 5 0 109.171 106.224 2.947 0.163 0.872 N1 C5 #8 H12 34 1 5 0 107.924 106.224 1.700 0.055 0.872 H10 C5 #8 H11 5 1 5 0 111.873 108.836 3.037 0.102 0.516 H10 C5 #8 H12 5 1 5 0 110.389 108.836 1.553 0.027 0.516 H11 C5 #8 H12 5 1 5 0 108.369 108.836 -0.467 0.002 0.516 N2 C6 #9 H13 34 1 5 0 109.046 106.224 2.822 0.149 0.872 N2 C6 #9 H14 34 1 5 0 107.864 106.224 1.640 0.051 0.872 N2 C6 #9 H15 34 1 5 0 109.203 106.224 2.979 0.166 0.872 H13 C6 #9 H14 5 1 5 0 110.528 108.836 1.692 0.032 0.516 H13 C6 #9 H15 5 1 5 0 111.493 108.836 2.657 0.078 0.516 H14 C6 #9 H15 5 1 5 0 108.628 108.836 -0.208 0.000 0.516 C1 P1A #25 C2 20 26 20 4 84.451 83.624 0.827 0.019 1.252 C1 P1A #25 C3A 20 26 1 0 101.128 98.171 2.957 0.202 1.075 C2 P1A #25 C3A 20 26 1 0 98.281 98.171 0.110 0.000 1.075 N1 C5A #26 H10A 34 1 5 0 109.021 106.224 2.797 0.147 0.872 N1 C5A #26 H11A 34 1 5 0 109.173 106.224 2.949 0.163 0.872 N1 C5A #26 H12A 34 1 5 0 107.923 106.224 1.699 0.055 0.872 H10A C5A #26 H11A 5 1 5 0 111.878 108.836 3.042 0.102 0.516 H10A C5A #26 H12A 5 1 5 0 110.389 108.836 1.553 0.027 0.516 H11A C5A #26 H12A 5 1 5 0 108.369 108.836 -0.467 0.002 0.516 N2 C6A #27 H13A 34 1 5 0 109.046 106.224 2.822 0.149 0.872 N2 C6A #27 H14A 34 1 5 0 107.864 106.224 1.640 0.051 0.872 N2 C6A #27 H15A 34 1 5 0 109.203 106.224 2.979 0.166 0.872 H13A C6A #27 H14A 5 1 5 0 110.528 108.836 1.692 0.032 0.516 H13A C6A #27 H15A 5 1 5 0 111.493 108.836 2.657 0.078 0.516 H14A C6A #27 H15A 5 1 5 0 108.628 108.836 -0.208 0.000 0.516 P1A C3A #28 C4A 26 1 1 0 112.796 109.879 2.917 0.152 0.833 P1A C3A #28 H5A 26 1 5 0 110.892 111.172 -0.280 0.001 0.466 P1A C3A #28 H6A 26 1 5 0 107.681 111.172 -3.491 0.128 0.466 C4A C3A #28 H5A 1 1 5 0 109.606 110.549 -0.943 0.012 0.636 C4A C3A #28 H6A 1 1 5 0 108.627 110.549 -1.922 0.052 0.636 H5A C3A #28 H6A 5 1 5 0 107.031 108.836 -1.805 0.037 0.516 C3A C4A #35 H7A 1 1 5 0 109.954 110.549 -0.595 0.005 0.636 C3A C4A #35 H8A 1 1 5 0 111.530 110.549 0.981 0.013 0.636 C3A C4A #35 H9A 1 1 5 0 111.776 110.549 1.227 0.021 0.636 H7A C4A #35 H8A 5 1 5 0 107.359 108.836 -1.477 0.025 0.516 H7A C4A #35 H9A 5 1 5 0 107.825 108.836 -1.011 0.012 0.516 H8A C4A #35 H9A 5 1 5 0 108.223 108.836 -0.613 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 8.6524 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 P1 #1 C2 20 26 20 4 84.451 0.827 0.041 0.026 0.300 C2 P1 #1 C1 20 26 20 4 84.451 0.827 0.034 0.021 0.300 C1 P1 #1 C3 20 26 1 0 101.128 2.957 0.041 0.091 0.300 C3 P1 #1 C1 1 26 20 0 101.128 2.957 0.027 0.060 0.300 C2 P1 #1 C3 20 26 1 0 98.281 0.110 0.034 0.003 0.300 C3 P1 #1 C2 1 26 20 0 98.281 0.110 0.027 0.002 0.300 C1 N1 #2 C5 20 34 1 0 110.295 4.160 0.023 0.073 0.300 C5 N1 #2 C1 1 34 20 0 110.295 4.160 0.026 0.083 0.300 C1 N1 #2 H1 20 34 36 0 110.131 -2.395 0.023 -0.042 0.300 H1 N1 #2 C1 36 34 20 0 110.131 -2.395 0.000 0.000 0.100 C1 N1 #2 C5A 20 34 1 0 110.294 4.159 0.023 0.073 0.300 C5A N1 #2 C1 1 34 20 0 110.294 4.159 0.026 0.083 0.300 C5 N1 #2 H1 1 34 36 0 108.128 -3.078 0.026 -0.033 0.160 H1 N1 #2 C5 36 34 1 0 108.128 -3.078 0.000 0.000 -0.009 C5 N1 #2 C5A 1 34 1 0 109.811 -2.440 0.026 -0.033 0.202 C5A N1 #2 C5 1 34 1 0 109.811 -2.440 0.026 -0.033 0.202 H1 N1 #2 C5A 36 34 1 0 108.127 -3.079 0.000 0.000 -0.009 C5A N1 #2 H1 1 34 36 0 108.127 -3.079 0.026 -0.033 0.160 C2 N2 #3 C6 20 34 1 0 109.904 3.769 0.018 0.051 0.300 C6 N2 #3 C2 1 34 20 0 109.904 3.769 0.028 0.080 0.300 C2 N2 #3 H2 20 34 36 0 110.405 -2.121 0.018 -0.028 0.300 H2 N2 #3 C2 36 34 20 0 110.405 -2.121 0.000 0.000 0.100 C2 N2 #3 C6A 20 34 1 0 109.904 3.769 0.018 0.051 0.300 C6A N2 #3 C2 1 34 20 0 109.904 3.769 0.028 0.080 0.300 C6 N2 #3 H2 1 34 36 0 108.269 -2.937 0.028 -0.033 0.160 H2 N2 #3 C6 36 34 1 0 108.269 -2.937 0.000 0.000 -0.009 C6 N2 #3 C6A 1 34 1 0 110.055 -2.196 0.028 -0.031 0.202 C6A N2 #3 C6 1 34 1 0 110.055 -2.196 0.028 -0.031 0.202 H2 N2 #3 C6A 36 34 1 0 108.269 -2.937 0.000 0.000 -0.009 C6A N2 #3 H2 1 34 36 0 108.269 -2.937 0.028 -0.033 0.160 P1 C1 #4 N1 26 20 34 0 113.000 -0.805 0.041 -0.041 0.500 N1 C1 #4 P1 34 20 26 0 113.000 -0.805 0.023 -0.014 0.300 P1 C1 #4 H3 26 20 5 0 111.824 2.102 0.041 0.076 0.350 H3 C1 #4 P1 5 20 26 0 111.824 2.102 0.000 0.000 0.050 P1 C1 #4 P1A 26 20 26 4 88.438 -8.373 0.041 -0.432 0.500 P1A C1 #4 P1 26 20 26 4 88.438 -8.373 0.041 -0.432 0.500 N1 C1 #4 H3 34 20 5 0 115.715 3.715 0.023 0.065 0.300 H3 C1 #4 N1 5 20 34 0 115.715 3.715 0.000 0.000 0.100 N1 C1 #4 P1A 34 20 26 0 113.000 -0.805 0.023 -0.014 0.300 P1A C1 #4 N1 26 20 34 0 113.000 -0.805 0.041 -0.041 0.500 H3 C1 #4 P1A 5 20 26 0 111.824 2.102 0.000 0.000 0.050 P1A C1 #4 H3 26 20 5 0 111.824 2.102 0.041 0.076 0.350 P1 C2 #5 N2 26 20 34 0 114.081 0.276 0.034 0.012 0.500 N2 C2 #5 P1 34 20 26 0 114.081 0.276 0.018 0.004 0.300 P1 C2 #5 H4 26 20 5 0 111.085 1.363 0.034 0.040 0.350 H4 C2 #5 P1 5 20 26 0 111.085 1.363 0.001 0.000 0.050 P1 C2 #5 P1A 26 20 26 4 88.875 -7.936 0.034 -0.335 0.500 P1A C2 #5 P1 26 20 26 4 88.875 -7.936 0.034 -0.335 0.500 N2 C2 #5 H4 34 20 5 0 114.893 2.893 0.018 0.039 0.300 H4 C2 #5 N2 5 20 34 0 114.893 2.893 0.001 0.001 0.100 N2 C2 #5 P1A 34 20 26 0 114.081 0.276 0.018 0.004 0.300 P1A C2 #5 N2 26 20 34 0 114.081 0.276 0.034 0.012 0.500 H4 C2 #5 P1A 5 20 26 0 111.085 1.363 0.001 0.000 0.050 P1A C2 #5 H4 26 20 5 0 111.085 1.363 0.034 0.040 0.350 P1 C3 #6 C4 26 1 1 0 112.795 2.916 0.027 0.099 0.500 C4 C3 #6 P1 1 1 26 0 112.795 2.916 0.009 0.020 0.300 P1 C3 #6 H5 26 1 5 0 110.893 -0.279 0.027 -0.007 0.350 H5 C3 #6 P1 5 1 26 0 110.893 -0.279 0.002 0.000 0.050 P1 C3 #6 H6 26 1 5 0 107.681 -3.491 0.027 -0.083 0.350 H6 C3 #6 P1 5 1 26 0 107.681 -3.491 0.003 -0.001 0.050 C4 C3 #6 H5 1 1 5 0 109.601 -0.948 0.009 -0.005 0.227 H5 C3 #6 C4 5 1 1 0 109.601 -0.948 0.002 0.000 0.070 C4 C3 #6 H6 1 1 5 0 108.630 -1.919 0.009 -0.010 0.227 H6 C3 #6 C4 5 1 1 0 108.630 -1.919 0.003 -0.001 0.070 H5 C3 #6 H6 5 1 5 0 107.034 -1.802 0.002 -0.001 0.115 H6 C3 #6 H5 5 1 5 0 107.034 -1.802 0.003 -0.001 0.115 C3 C4 #7 H7 1 1 5 0 109.956 -0.593 0.009 -0.003 0.227 H7 C4 #7 C3 5 1 1 0 109.956 -0.593 0.002 0.000 0.070 C3 C4 #7 H8 1 1 5 0 111.532 0.983 0.009 0.005 0.227 H8 C4 #7 C3 5 1 1 0 111.532 0.983 0.001 0.000 0.070 C3 C4 #7 H9 1 1 5 0 111.775 1.226 0.009 0.006 0.227 H9 C4 #7 C3 5 1 1 0 111.775 1.226 0.002 0.000 0.070 H7 C4 #7 H8 5 1 5 0 107.360 -1.476 0.002 -0.001 0.115 H8 C4 #7 H7 5 1 5 0 107.360 -1.476 0.001 0.000 0.115 H7 C4 #7 H9 5 1 5 0 107.821 -1.015 0.002 -0.001 0.115 H9 C4 #7 H7 5 1 5 0 107.821 -1.015 0.002 -0.001 0.115 H8 C4 #7 H9 5 1 5 0 108.223 -0.613 0.001 0.000 0.115 H9 C4 #7 H8 5 1 5 0 108.223 -0.613 0.002 0.000 0.115 N1 C5 #8 H10 34 1 5 0 109.026 2.802 0.026 0.063 0.342 H10 C5 #8 N1 5 1 34 0 109.026 2.802 0.001 0.000 -0.003 N1 C5 #8 H11 34 1 5 0 109.171 2.947 0.026 0.067 0.342 H11 C5 #8 N1 5 1 34 0 109.171 2.947 -0.001 0.000 -0.003 N1 C5 #8 H12 34 1 5 0 107.924 1.700 0.026 0.039 0.342 H12 C5 #8 N1 5 1 34 0 107.924 1.700 0.001 0.000 -0.003 H10 C5 #8 H11 5 1 5 0 111.873 3.037 0.001 0.001 0.115 H11 C5 #8 H10 5 1 5 0 111.873 3.037 -0.001 -0.001 0.115 H10 C5 #8 H12 5 1 5 0 110.389 1.553 0.001 0.000 0.115 H12 C5 #8 H10 5 1 5 0 110.389 1.553 0.001 0.000 0.115 H11 C5 #8 H12 5 1 5 0 108.369 -0.467 -0.001 0.000 0.115 H12 C5 #8 H11 5 1 5 0 108.369 -0.467 0.001 0.000 0.115 N2 C6 #9 H13 34 1 5 0 109.046 2.822 0.028 0.068 0.342 H13 C6 #9 N2 5 1 34 0 109.046 2.822 0.001 0.000 -0.003 N2 C6 #9 H14 34 1 5 0 107.864 1.640 0.028 0.040 0.342 H14 C6 #9 N2 5 1 34 0 107.864 1.640 0.001 0.000 -0.003 N2 C6 #9 H15 34 1 5 0 109.203 2.979 0.028 0.072 0.342 H15 C6 #9 N2 5 1 34 0 109.203 2.979 -0.001 0.000 -0.003 H13 C6 #9 H14 5 1 5 0 110.528 1.692 0.001 0.000 0.115 H14 C6 #9 H13 5 1 5 0 110.528 1.692 0.001 0.000 0.115 H13 C6 #9 H15 5 1 5 0 111.493 2.657 0.001 0.001 0.115 H15 C6 #9 H13 5 1 5 0 111.493 2.657 -0.001 -0.001 0.115 H14 C6 #9 H15 5 1 5 0 108.628 -0.208 0.001 0.000 0.115 H15 C6 #9 H14 5 1 5 0 108.628 -0.208 -0.001 0.000 0.115 C1 P1A #25 C2 20 26 20 4 84.451 0.827 0.041 0.026 0.300 C2 P1A #25 C1 20 26 20 4 84.451 0.827 0.034 0.021 0.300 C1 P1A #25 C3A 20 26 1 0 101.128 2.957 0.041 0.091 0.300 C3A P1A #25 C1 1 26 20 0 101.128 2.957 0.027 0.060 0.300 C2 P1A #25 C3A 20 26 1 0 98.281 0.110 0.034 0.003 0.300 C3A P1A #25 C2 1 26 20 0 98.281 0.110 0.027 0.002 0.300 N1 C5A #26 H10A 34 1 5 0 109.021 2.797 0.026 0.064 0.342 H10A C5A #26 N1 5 1 34 0 109.021 2.797 0.001 0.000 -0.003 N1 C5A #26 H11A 34 1 5 0 109.173 2.949 0.026 0.067 0.342 H11A C5A #26 N1 5 1 34 0 109.173 2.949 -0.001 0.000 -0.003 N1 C5A #26 H12A 34 1 5 0 107.923 1.699 0.026 0.039 0.342 H12A C5A #26 N1 5 1 34 0 107.923 1.699 0.001 0.000 -0.003 H10A C5A #26 H11A 5 1 5 0 111.878 3.042 0.001 0.001 0.115 H11A C5A #26 H10A 5 1 5 0 111.878 3.042 -0.001 -0.001 0.115 H10A C5A #26 H12A 5 1 5 0 110.389 1.553 0.001 0.000 0.115 H12A C5A #26 H10A 5 1 5 0 110.389 1.553 0.001 0.000 0.115 H11A C5A #26 H12A 5 1 5 0 108.369 -0.467 -0.001 0.000 0.115 H12A C5A #26 H11A 5 1 5 0 108.369 -0.467 0.001 0.000 0.115 N2 C6A #27 H13A 34 1 5 0 109.046 2.822 0.028 0.068 0.342 H13A C6A #27 N2 5 1 34 0 109.046 2.822 0.001 0.000 -0.003 N2 C6A #27 H14A 34 1 5 0 107.864 1.640 0.028 0.040 0.342 H14A C6A #27 N2 5 1 34 0 107.864 1.640 0.001 0.000 -0.003 N2 C6A #27 H15A 34 1 5 0 109.203 2.979 0.028 0.072 0.342 H15A C6A #27 N2 5 1 34 0 109.203 2.979 -0.001 0.000 -0.003 H13A C6A #27 H14A 5 1 5 0 110.528 1.692 0.001 0.000 0.115 H14A C6A #27 H13A 5 1 5 0 110.528 1.692 0.001 0.000 0.115 H13A C6A #27 H15A 5 1 5 0 111.493 2.657 0.001 0.001 0.115 H15A C6A #27 H13A 5 1 5 0 111.493 2.657 -0.001 -0.001 0.115 H14A C6A #27 H15A 5 1 5 0 108.628 -0.208 0.001 0.000 0.115 H15A C6A #27 H14A 5 1 5 0 108.628 -0.208 -0.001 0.000 0.115 P1A C3A #28 C4A 26 1 1 0 112.796 2.917 0.027 0.099 0.500 C4A C3A #28 P1A 1 1 26 0 112.796 2.917 0.009 0.021 0.300 P1A C3A #28 H5A 26 1 5 0 110.892 -0.280 0.027 -0.007 0.350 H5A C3A #28 P1A 5 1 26 0 110.892 -0.280 0.002 0.000 0.050 P1A C3A #28 H6A 26 1 5 0 107.681 -3.491 0.027 -0.083 0.350 H6A C3A #28 P1A 5 1 26 0 107.681 -3.491 0.003 -0.001 0.050 C4A C3A #28 H5A 1 1 5 0 109.606 -0.943 0.009 -0.005 0.227 H5A C3A #28 C4A 5 1 1 0 109.606 -0.943 0.002 0.000 0.070 C4A C3A #28 H6A 1 1 5 0 108.627 -1.922 0.009 -0.010 0.227 H6A C3A #28 C4A 5 1 1 0 108.627 -1.922 0.003 -0.001 0.070 H5A C3A #28 H6A 5 1 5 0 107.031 -1.805 0.002 -0.001 0.115 H6A C3A #28 H5A 5 1 5 0 107.031 -1.805 0.003 -0.001 0.115 C3A C4A #35 H7A 1 1 5 0 109.954 -0.595 0.009 -0.003 0.227 H7A C4A #35 C3A 5 1 1 0 109.954 -0.595 0.002 0.000 0.070 C3A C4A #35 H8A 1 1 5 0 111.530 0.981 0.009 0.005 0.227 H8A C4A #35 C3A 5 1 1 0 111.530 0.981 0.001 0.000 0.070 C3A C4A #35 H9A 1 1 5 0 111.776 1.227 0.009 0.007 0.227 H9A C4A #35 C3A 5 1 1 0 111.776 1.227 0.002 0.000 0.070 H7A C4A #35 H8A 5 1 5 0 107.359 -1.477 0.002 -0.001 0.115 H8A C4A #35 H7A 5 1 5 0 107.359 -1.477 0.001 0.000 0.115 H7A C4A #35 H9A 5 1 5 0 107.825 -1.011 0.002 -0.001 0.115 H9A C4A #35 H7A 5 1 5 0 107.825 -1.011 0.002 -0.001 0.115 H8A C4A #35 H9A 5 1 5 0 108.223 -0.613 0.001 0.000 0.115 H9A C4A #35 H8A 5 1 5 0 108.223 -0.613 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1042 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 P1 C2 C3 #6 20 26 20 1 76.676 0.000 0.000 C1 P1 C3 C2 #5 20 26 1 20 -80.779 0.000 0.000 C2 P1 C3 C1 #4 20 26 1 20 78.160 0.000 0.000 C1 P1A C2 C3A #28 20 26 20 1 -76.676 0.000 0.000 C1 P1A C3A C2 #5 20 26 1 20 80.779 0.000 0.000 C2 P1A C3A C1 #4 20 26 1 20 -78.160 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C1 #4 N1 #2 C5 26 20 34 1 0 -70.011 0.013 0.000 0.000 0.198 P1 C1 #4 N1 #2 H1 26 20 34 36 0 49.256 0.015 0.000 0.000 0.198 P1 C1 #4 N1 #2 C5A 26 20 34 1 0 168.521 0.017 0.000 0.000 0.198 P1 C1 #4 P1A #25 C2 26 20 26 20 4 27.506 0.212 0.000 0.000 0.376 P1 C1 #4 P1A #25 C3A 26 20 26 1 0 124.881 0.370 0.000 0.000 0.376 P1 C2 #5 N2 #3 C6 26 20 34 1 0 -169.442 0.015 0.000 0.000 0.198 P1 C2 #5 N2 #3 H2 26 20 34 36 0 -50.074 0.013 0.000 0.000 0.198 P1 C2 #5 N2 #3 C6A 26 20 34 1 0 69.294 0.011 0.000 0.000 0.198 P1 C2 #5 P1A #25 C1 26 20 26 20 4 -27.617 0.211 0.000 0.000 0.376 P1 C2 #5 P1A #25 C3A 26 20 26 1 0 -128.092 0.359 0.000 0.000 0.376 P1 C3 #6 C4 #7 H7 26 1 1 5 0 -174.213 0.007 0.000 0.000 0.300 P1 C3 #6 C4 #7 H8 26 1 1 5 0 66.806 0.009 0.000 0.000 0.300 P1 C3 #6 C4 #7 H9 26 1 1 5 0 -54.500 0.006 0.000 0.000 0.300 N1 C1 #4 P1 #1 C2 34 20 26 20 0 -141.903 0.265 0.000 0.000 0.376 N1 C1 #4 P1 #1 C3 34 20 26 1 0 120.722 0.376 0.000 0.000 0.376 N1 C1 #4 P1A #25 C2 34 20 26 20 0 141.903 0.265 0.000 0.000 0.376 N1 C1 #4 P1A #25 C3A 34 20 26 1 0 -120.722 0.376 0.000 0.000 0.376 N2 C2 #5 P1 #1 C1 34 20 26 20 0 143.609 0.250 0.000 0.000 0.376 N2 C2 #5 P1 #1 C3 34 20 26 1 0 -115.916 0.372 0.000 0.000 0.376 N2 C2 #5 P1A #25 C1 34 20 26 20 0 -143.609 0.250 0.000 0.000 0.376 N2 C2 #5 P1A #25 C3A 34 20 26 1 0 115.916 0.372 0.000 0.000 0.376 C1 P1 #1 C2 #5 H4 20 26 20 5 0 -84.597 0.136 0.000 0.000 0.376 C1 P1 #1 C2 #5 P1A 20 26 20 26 4 27.617 0.211 0.000 0.000 0.376 C1 P1 #1 C3 #6 C4 20 26 1 1 0 -88.030 0.202 0.000 0.000 0.450 C1 P1 #1 C3 #6 H5 20 26 1 5 0 35.331 0.163 0.000 0.000 0.450 C1 P1 #1 C3 #6 H6 20 26 1 5 0 152.125 0.200 0.000 0.000 0.450 C1 N1 #2 C5 #8 H10 20 34 1 5 0 -54.948 0.004 0.000 0.000 0.250 C1 N1 #2 C5 #8 H11 20 34 1 5 0 67.538 0.010 0.000 0.000 0.250 C1 N1 #2 C5 #8 H12 20 34 1 5 0 -174.874 0.004 0.000 0.000 0.250 C1 N1 #2 C5A #26 H10A 20 34 1 5 0 54.952 0.004 0.000 0.000 0.250 C1 N1 #2 C5A #26 H11A 20 34 1 5 0 -67.538 0.010 0.000 0.000 0.250 C1 N1 #2 C5A #26 H12A 20 34 1 5 0 174.874 0.004 0.000 0.000 0.250 C1 P1A #25 C2 #5 H4 20 26 20 5 0 84.597 0.136 0.000 0.000 0.376 C1 P1A #25 C3A #28 C4A 20 26 1 1 0 88.033 0.202 0.000 0.000 0.450 C1 P1A #25 C3A #28 H5A 20 26 1 5 0 -35.336 0.163 0.000 0.000 0.450 C1 P1A #25 C3A #28 H6A 20 26 1 5 0 -152.125 0.200 0.000 0.000 0.450 C2 P1 #1 C1 #4 H3 20 26 20 5 0 85.429 0.143 0.000 0.000 0.376 C2 P1 #1 C1 #4 P1A 20 26 20 26 4 -27.506 0.212 0.000 0.000 0.376 C2 P1 #1 C3 #6 C4 20 26 1 1 0 -173.961 0.011 0.000 0.000 0.450 C2 P1 #1 C3 #6 H5 20 26 1 5 0 -50.600 0.027 0.000 0.000 0.450 C2 P1 #1 C3 #6 H6 20 26 1 5 0 66.194 0.012 0.000 0.000 0.450 C2 N2 #3 C6 #9 H13 20 34 1 5 0 -54.987 0.004 0.000 0.000 0.250 C2 N2 #3 C6 #9 H14 20 34 1 5 0 -175.055 0.004 0.000 0.000 0.250 C2 N2 #3 C6 #9 H15 20 34 1 5 0 67.064 0.008 0.000 0.000 0.250 C2 N2 #3 C6A #27 H13A 20 34 1 5 0 54.987 0.004 0.000 0.000 0.250 C2 N2 #3 C6A #27 H14A 20 34 1 5 0 175.055 0.004 0.000 0.000 0.250 C2 N2 #3 C6A #27 H15A 20 34 1 5 0 -67.064 0.008 0.000 0.000 0.250 C2 P1A #25 C1 #4 H3 20 26 20 5 0 -85.429 0.143 0.000 0.000 0.376 C2 P1A #25 C3A #28 C4A 20 26 1 1 0 173.963 0.011 0.000 0.000 0.450 C2 P1A #25 C3A #28 H5A 20 26 1 5 0 50.595 0.027 0.000 0.000 0.450 C2 P1A #25 C3A #28 H6A 20 26 1 5 0 -66.194 0.012 0.000 0.000 0.450 C3 P1 #1 C1 #4 H3 1 26 20 5 0 -11.946 0.340 0.000 0.000 0.376 C3 P1 #1 C1 #4 P1A 1 26 20 26 0 -124.881 0.370 0.000 0.000 0.376 C3 P1 #1 C2 #5 H4 1 26 20 5 0 15.878 0.315 0.000 0.000 0.376 C3 P1 #1 C2 #5 P1A 1 26 20 26 0 128.092 0.359 0.000 0.000 0.376 C5 N1 #2 C1 #4 H3 1 34 20 5 0 60.733 0.000 0.000 0.000 0.198 C5 N1 #2 C1 #4 P1A 1 34 20 26 0 -168.522 0.017 0.000 0.000 0.198 C5 N1 #2 C5A #26 H10A 1 34 1 5 0 -66.803 0.008 0.000 0.000 0.247 C5 N1 #2 C5A #26 H11A 1 34 1 5 0 170.707 0.014 0.000 0.000 0.247 C5 N1 #2 C5A #26 H12A 1 34 1 5 0 53.118 0.008 0.000 0.000 0.247 C6 N2 #3 C2 #5 H4 1 34 20 5 0 60.632 0.000 0.000 0.000 0.198 C6 N2 #3 C2 #5 P1A 1 34 20 26 0 -69.294 0.011 0.000 0.000 0.198 C6 N2 #3 C6A #27 H13A 1 34 1 5 0 -66.187 0.006 0.000 0.000 0.247 C6 N2 #3 C6A #27 H14A 1 34 1 5 0 53.881 0.006 0.000 0.000 0.247 C6 N2 #3 C6A #27 H15A 1 34 1 5 0 171.762 0.011 0.000 0.000 0.247 H1 N1 #2 C1 #4 H3 36 34 20 5 0 180.000 0.000 0.000 0.000 0.198 H1 N1 #2 C1 #4 P1A 36 34 20 26 0 -49.256 0.015 0.000 0.000 0.198 H1 N1 #2 C5 #8 H10 36 34 1 5 0 -175.425 0.004 0.000 0.000 0.259 H1 N1 #2 C5 #8 H11 36 34 1 5 0 -52.938 0.009 0.000 0.000 0.259 H1 N1 #2 C5 #8 H12 36 34 1 5 0 64.650 0.004 0.000 0.000 0.259 H1 N1 #2 C5A #26 H10A 36 34 1 5 0 175.428 0.004 0.000 0.000 0.259 H1 N1 #2 C5A #26 H11A 36 34 1 5 0 52.937 0.009 0.000 0.000 0.259 H1 N1 #2 C5A #26 H12A 36 34 1 5 0 -64.651 0.004 0.000 0.000 0.259 H2 N2 #3 C2 #5 H4 36 34 20 5 0 180.000 0.000 0.000 0.000 0.198 H2 N2 #3 C2 #5 P1A 36 34 20 26 0 50.074 0.013 0.000 0.000 0.198 H2 N2 #3 C6 #9 H13 36 34 1 5 0 -175.652 0.003 0.000 0.000 0.259 H2 N2 #3 C6 #9 H14 36 34 1 5 0 64.280 0.003 0.000 0.000 0.259 H2 N2 #3 C6 #9 H15 36 34 1 5 0 -53.601 0.007 0.000 0.000 0.259 H2 N2 #3 C6A #27 H13A 36 34 1 5 0 175.652 0.003 0.000 0.000 0.259 H2 N2 #3 C6A #27 H14A 36 34 1 5 0 -64.280 0.003 0.000 0.000 0.259 H2 N2 #3 C6A #27 H15A 36 34 1 5 0 53.601 0.007 0.000 0.000 0.259 H3 C1 #4 N1 #2 C5A 5 20 34 1 0 -60.735 0.000 0.000 0.000 0.198 H3 C1 #4 P1A #25 C3A 5 20 26 1 0 11.946 0.340 0.000 0.000 0.376 H4 C2 #5 N2 #3 C6A 5 20 34 1 0 -60.632 0.000 0.000 0.000 0.198 H4 C2 #5 P1A #25 C3A 5 20 26 1 0 -15.878 0.315 0.000 0.000 0.376 H5 C3 #6 C4 #7 H7 5 1 1 5 0 61.711 -0.865 0.284 -1.386 0.314 H5 C3 #6 C4 #7 H8 5 1 1 5 0 -57.269 -0.760 0.284 -1.386 0.314 H5 C3 #6 C4 #7 H9 5 1 1 5 0 -178.576 0.000 0.284 -1.386 0.314 H6 C3 #6 C4 #7 H7 5 1 1 5 0 -54.916 -0.699 0.284 -1.386 0.314 H6 C3 #6 C4 #7 H8 5 1 1 5 0 -173.897 -0.007 0.284 -1.386 0.314 H6 C3 #6 C4 #7 H9 5 1 1 5 0 64.796 -0.927 0.284 -1.386 0.314 H10 C5 #8 N1 #2 C5A 5 1 34 1 0 66.807 0.008 0.000 0.000 0.247 H11 C5 #8 N1 #2 C5A 5 1 34 1 0 -170.707 0.014 0.000 0.000 0.247 H12 C5 #8 N1 #2 C5A 5 1 34 1 0 -53.119 0.008 0.000 0.000 0.247 H13 C6 #9 N2 #3 C6A 5 1 34 1 0 66.187 0.006 0.000 0.000 0.247 H14 C6 #9 N2 #3 C6A 5 1 34 1 0 -53.881 0.006 0.000 0.000 0.247 H15 C6 #9 N2 #3 C6A 5 1 34 1 0 -171.762 0.011 0.000 0.000 0.247 P1A C1 #4 N1 #2 C5A 26 20 34 1 0 70.009 0.013 0.000 0.000 0.198 P1A C2 #5 N2 #3 C6A 26 20 34 1 0 169.442 0.015 0.000 0.000 0.198 P1A C3A #28 C4A #35 H7A 26 1 1 5 0 174.216 0.007 0.000 0.000 0.300 P1A C3A #28 C4A #35 H8A 26 1 1 5 0 -66.807 0.009 0.000 0.000 0.300 P1A C3A #28 C4A #35 H9A 26 1 1 5 0 54.498 0.006 0.000 0.000 0.300 H5A C3A #28 C4A #35 H7A 5 1 1 5 0 -61.705 -0.865 0.284 -1.386 0.314 H5A C3A #28 C4A #35 H8A 5 1 1 5 0 57.272 -0.760 0.284 -1.386 0.314 H5A C3A #28 C4A #35 H9A 5 1 1 5 0 178.577 0.000 0.284 -1.386 0.314 H6A C3A #28 C4A #35 H7A 5 1 1 5 0 54.921 -0.699 0.284 -1.386 0.314 H6A C3A #28 C4A #35 H8A 5 1 1 5 0 173.897 -0.007 0.284 -1.386 0.314 H6A C3A #28 C4A #35 H9A 5 1 1 5 0 -64.797 -0.927 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 1.8655 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -50.405 20.925 59.216 -38.291 -66.496 -4.834 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 N2 #3 3.846 -0.069 0.087 -0.157 -42.598 3.914 0.070 C2 #5 N1 #2 3.831 -0.069 0.092 -0.161 -42.762 3.914 0.070 C3 #6 N1 #2 3.968 -0.069 0.059 -0.128 -9.600 3.914 0.070 C3 #6 N2 #3 3.869 -0.070 0.081 -0.151 -9.844 3.914 0.070 C4 #7 N1 #2 4.254 -0.057 0.024 -0.081 0.000 3.914 0.070 C4 #7 C1 #4 3.624 -0.041 0.192 -0.233 0.000 3.938 0.068 C4 #7 C2 #5 4.245 -0.057 0.026 -0.083 0.000 3.938 0.068 C5 #8 P1 #1 3.300 1.404 2.750 -1.346 -15.440 4.310 0.119 C5 #8 C3 #6 3.946 -0.068 0.066 -0.134 6.977 3.938 0.068 C5 #8 C4 #7 3.667 -0.050 0.166 -0.216 0.000 3.938 0.068 C6 #9 P1 #1 4.172 -0.115 0.181 -0.295 -12.252 4.310 0.119 H1 #10 P1 #1 2.901 -0.028 0.025 -0.052 -15.681 2.875 0.028 H2 #11 P1 #1 2.925 -0.027 0.022 -0.050 -15.554 2.875 0.028 H3 #12 C2 #5 2.956 0.102 0.303 -0.202 0.000 3.599 0.028 H3 #12 C3 #6 2.793 0.271 0.561 -0.290 0.000 3.599 0.028 H3 #12 C4 #7 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 H3 #12 C5 #8 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H4 #13 C1 #4 2.938 0.115 0.325 -0.210 0.000 3.599 0.028 H4 #13 C3 #6 2.702 0.431 0.790 -0.359 0.000 3.599 0.028 H4 #13 C6 #9 2.762 0.320 0.632 -0.312 0.000 3.599 0.028 H4 #13 H3 #12 2.947 -0.022 0.024 -0.045 0.000 2.970 0.022 H5 #14 C1 #4 2.868 0.178 0.423 -0.245 0.000 3.599 0.028 H5 #14 C2 #5 2.908 0.140 0.364 -0.224 0.000 3.599 0.028 H5 #14 H3 #12 2.388 0.118 0.296 -0.178 0.000 2.970 0.022 H5 #14 H4 #13 2.427 0.086 0.246 -0.160 0.000 2.970 0.022 H6 #15 N2 #3 3.702 -0.028 0.018 -0.046 0.000 3.563 0.030 H6 #15 C1 #4 3.808 -0.025 0.014 -0.039 0.000 3.599 0.028 H6 #15 C2 #5 3.010 0.068 0.247 -0.179 0.000 3.599 0.028 H6 #15 H4 #13 2.797 -0.018 0.046 -0.064 0.000 2.970 0.022 H7 #16 P1 #1 3.783 -0.026 0.103 -0.130 0.000 4.087 0.039 H7 #16 H5 #14 2.494 0.047 0.182 -0.134 0.000 2.970 0.022 H7 #16 H6 #15 2.435 0.081 0.237 -0.157 0.000 2.970 0.022 H8 #17 P1 #1 3.091 0.546 1.024 -0.478 0.000 4.087 0.039 H8 #17 N1 #2 3.701 -0.028 0.018 -0.046 0.000 3.563 0.030 H8 #17 C1 #4 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H8 #17 C5 #8 2.884 0.162 0.398 -0.236 0.000 3.599 0.028 H8 #17 H3 #12 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H8 #17 H5 #14 2.488 0.050 0.187 -0.136 0.000 2.970 0.022 H8 #17 H6 #15 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H9 #18 P1 #1 2.988 0.841 1.435 -0.593 0.000 4.087 0.039 H9 #18 C5 #8 3.832 -0.025 0.012 -0.037 0.000 3.599 0.028 H9 #18 H5 #14 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022 H9 #18 H6 #15 2.526 0.033 0.156 -0.124 0.000 2.970 0.022 H10 #19 P1 #1 3.656 -0.005 0.157 -0.162 0.000 4.087 0.039 H10 #19 C1 #4 2.646 0.562 0.972 -0.410 0.000 3.599 0.028 H10 #19 C3 #6 3.826 -0.025 0.013 -0.038 0.000 3.599 0.028 H10 #19 C4 #7 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028 H10 #19 H3 #12 2.521 0.035 0.160 -0.125 0.000 2.970 0.022 H10 #19 H8 #17 2.465 0.063 0.208 -0.145 0.000 2.970 0.022 H11 #20 P1 #1 2.896 1.211 1.936 -0.725 0.000 4.087 0.039 H11 #20 C1 #4 2.750 0.339 0.660 -0.321 0.000 3.599 0.028 H11 #20 C3 #6 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028 H11 #20 C4 #7 3.063 0.042 0.202 -0.160 0.000 3.599 0.028 H11 #20 H1 #10 2.362 0.038 0.164 -0.126 0.000 2.792 0.021 H11 #20 H8 #17 2.475 0.057 0.198 -0.141 0.000 2.970 0.022 H11 #20 H9 #18 2.969 -0.022 0.022 -0.043 0.000 2.970 0.022 H12 #21 P1 #1 4.278 -0.036 0.022 -0.058 0.000 4.087 0.039 H12 #21 C1 #4 3.385 -0.023 0.061 -0.084 0.000 3.599 0.028 H12 #21 H1 #10 2.418 0.017 0.124 -0.108 0.000 2.792 0.021 H13 #22 P1 #1 4.480 -0.031 0.012 -0.043 0.000 4.087 0.039 H13 #22 C2 #5 2.638 0.584 1.003 -0.419 0.000 3.599 0.028 H13 #22 H4 #13 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H14 #23 C2 #5 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028 H14 #23 H2 #11 2.418 0.016 0.124 -0.108 0.000 2.792 0.021 H15 #24 P1 #1 4.420 -0.033 0.014 -0.047 0.000 4.087 0.039 H15 #24 C2 #5 2.738 0.361 0.691 -0.330 0.000 3.599 0.028 H15 #24 H2 #11 2.370 0.034 0.157 -0.123 0.000 2.792 0.021 P1A #25 C3 #6 3.962 -0.070 0.344 -0.414 -4.278 4.310 0.119 P1A #25 C4 #7 5.103 -0.066 0.013 -0.079 0.000 4.310 0.119 P1A #25 C5 #8 4.172 -0.115 0.181 -0.295 -12.252 4.310 0.119 P1A #25 C6 #9 3.298 1.419 2.771 -1.353 -15.451 4.310 0.119 P1A #25 H1 #10 2.901 -0.028 0.025 -0.052 -15.681 2.875 0.028 P1A #25 H2 #11 2.925 -0.027 0.022 -0.050 -15.554 2.875 0.028 P1A #25 H5 #14 3.866 -0.034 0.079 -0.113 0.000 4.087 0.039 P1A #25 H6 #15 4.529 -0.030 0.010 -0.040 0.000 4.087 0.039 P1A #25 H10 #19 4.492 -0.031 0.011 -0.042 0.000 4.087 0.039 P1A #25 H11 #20 4.420 -0.033 0.014 -0.047 0.000 4.087 0.039 P1A #25 H13 #22 3.641 -0.002 0.164 -0.166 0.000 4.087 0.039 P1A #25 H14 #23 4.280 -0.036 0.022 -0.058 0.000 4.087 0.039 P1A #25 H15 #24 2.892 1.230 1.962 -0.731 0.000 4.087 0.039 C5A #26 P1 #1 4.172 -0.115 0.181 -0.295 -12.252 4.310 0.119 C5A #26 H3 #12 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 C5A #26 H10 #19 2.749 0.341 0.663 -0.322 0.000 3.599 0.028 C5A #26 H11 #20 3.406 -0.024 0.056 -0.081 0.000 3.599 0.028 C5A #26 H12 #21 2.619 0.637 1.075 -0.438 0.000 3.599 0.028 C5A #26 P1A #25 3.300 1.404 2.750 -1.346 -15.440 4.310 0.119 C6A #27 P1 #1 3.298 1.419 2.771 -1.353 -15.451 4.310 0.119 C6A #27 C3 #6 3.793 -0.064 0.109 -0.173 7.254 3.938 0.068 C6A #27 H4 #13 2.762 0.320 0.632 -0.312 0.000 3.599 0.028 C6A #27 H6 #15 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028 C6A #27 H13 #22 2.751 0.337 0.657 -0.320 0.000 3.599 0.028 C6A #27 H14 #23 2.632 0.601 1.026 -0.425 0.000 3.599 0.028 C6A #27 H15 #24 3.413 -0.025 0.055 -0.079 0.000 3.599 0.028 C6A #27 P1A #25 4.172 -0.115 0.181 -0.295 -12.252 4.310 0.119 C3A #28 P1 #1 3.962 -0.070 0.344 -0.414 -4.278 4.310 0.119 C3A #28 N1 #2 3.968 -0.069 0.059 -0.128 -9.600 3.914 0.070 C3A #28 N2 #3 3.869 -0.070 0.081 -0.151 -9.844 3.914 0.070 C3A #28 C6 #9 3.793 -0.064 0.109 -0.173 7.254 3.938 0.068 C3A #28 H3 #12 2.793 0.271 0.561 -0.290 0.000 3.599 0.028 C3A #28 H4 #13 2.702 0.431 0.790 -0.359 0.000 3.599 0.028 C3A #28 H13 #22 3.645 -0.028 0.024 -0.052 0.000 3.599 0.028 C3A #28 H15 #24 3.356 -0.021 0.068 -0.089 0.000 3.599 0.028 C3A #28 C5A #26 3.946 -0.068 0.066 -0.134 6.977 3.938 0.068 H10A #29 P1 #1 4.492 -0.031 0.011 -0.042 0.000 4.087 0.039 H10A #29 C1 #4 2.646 0.562 0.972 -0.410 0.000 3.599 0.028 H10A #29 C5 #8 2.749 0.341 0.663 -0.322 0.000 3.599 0.028 H10A #29 H3 #12 2.521 0.035 0.160 -0.125 0.000 2.970 0.022 H10A #29 H10 #19 2.580 0.014 0.122 -0.108 0.000 2.970 0.022 H10A #29 H12 #21 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H10A #29 P1A #25 3.656 -0.005 0.157 -0.162 0.000 4.087 0.039 H10A #29 C3A #28 3.826 -0.025 0.013 -0.038 0.000 3.599 0.028 H11A #30 P1 #1 4.420 -0.033 0.014 -0.047 0.000 4.087 0.039 H11A #30 C1 #4 2.750 0.339 0.660 -0.321 0.000 3.599 0.028 H11A #30 C5 #8 3.406 -0.024 0.056 -0.081 0.000 3.599 0.028 H11A #30 H1 #10 2.362 0.038 0.164 -0.126 0.000 2.792 0.021 H11A #30 P1A #25 2.896 1.211 1.936 -0.725 0.000 4.087 0.039 H11A #30 C3A #28 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028 H12A #31 C1 #4 3.385 -0.023 0.061 -0.084 0.000 3.599 0.028 H12A #31 C5 #8 2.619 0.637 1.075 -0.438 0.000 3.599 0.028 H12A #31 H1 #10 2.418 0.017 0.124 -0.108 0.000 2.792 0.021 H12A #31 H10 #19 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H12A #31 H12 #21 2.298 0.218 0.446 -0.228 0.000 2.970 0.022 H12A #31 P1A #25 4.278 -0.036 0.022 -0.058 0.000 4.087 0.039 H13A #32 P1 #1 3.641 -0.002 0.164 -0.166 0.000 4.087 0.039 H13A #32 C2 #5 2.638 0.584 1.003 -0.419 0.000 3.599 0.028 H13A #32 C3 #6 3.645 -0.028 0.024 -0.052 0.000 3.599 0.028 H13A #32 C6 #9 2.751 0.337 0.657 -0.320 0.000 3.599 0.028 H13A #32 H4 #13 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H13A #32 H6 #15 2.936 -0.022 0.025 -0.046 0.000 2.970 0.022 H13A #32 H13 #22 2.578 0.015 0.123 -0.108 0.000 2.970 0.022 H13A #32 H14 #23 3.035 -0.021 0.016 -0.037 0.000 2.970 0.022 H13A #32 P1A #25 4.480 -0.031 0.012 -0.043 0.000 4.087 0.039 H14A #33 P1 #1 4.280 -0.036 0.022 -0.058 0.000 4.087 0.039 H14A #33 C2 #5 3.377 -0.022 0.063 -0.085 0.000 3.599 0.028 H14A #33 C6 #9 2.632 0.601 1.026 -0.425 0.000 3.599 0.028 H14A #33 H2 #11 2.418 0.016 0.124 -0.108 0.000 2.792 0.021 H14A #33 H13 #22 3.035 -0.021 0.016 -0.037 0.000 2.970 0.022 H14A #33 H14 #23 2.318 0.191 0.406 -0.215 0.000 2.970 0.022 H15A #34 P1 #1 2.892 1.230 1.962 -0.731 0.000 4.087 0.039 H15A #34 C2 #5 2.738 0.361 0.691 -0.330 0.000 3.599 0.028 H15A #34 C3 #6 3.356 -0.021 0.068 -0.089 0.000 3.599 0.028 H15A #34 C6 #9 3.413 -0.025 0.055 -0.079 0.000 3.599 0.028 H15A #34 H2 #11 2.370 0.034 0.157 -0.123 0.000 2.792 0.021 H15A #34 H6 #15 2.752 -0.015 0.056 -0.071 0.000 2.970 0.022 H15A #34 P1A #25 4.420 -0.033 0.014 -0.047 0.000 4.087 0.039 C4A #35 P1 #1 5.103 -0.066 0.013 -0.079 0.000 4.310 0.119 C4A #35 N1 #2 4.254 -0.057 0.024 -0.081 0.000 3.914 0.070 C4A #35 C1 #4 3.624 -0.041 0.192 -0.233 0.000 3.938 0.068 C4A #35 C2 #5 4.245 -0.057 0.026 -0.083 0.000 3.938 0.068 C4A #35 H3 #12 3.466 -0.027 0.045 -0.072 0.000 3.599 0.028 C4A #35 C5A #26 3.667 -0.050 0.166 -0.216 0.000 3.938 0.068 C4A #35 H10A #29 3.432 -0.025 0.051 -0.077 0.000 3.599 0.028 C4A #35 H11A #30 3.063 0.042 0.202 -0.160 0.000 3.599 0.028 H5A #36 P1 #1 3.866 -0.034 0.079 -0.113 0.000 4.087 0.039 H5A #36 C1 #4 2.868 0.178 0.423 -0.245 0.000 3.599 0.028 H5A #36 C2 #5 2.908 0.140 0.364 -0.224 0.000 3.599 0.028 H5A #36 H3 #12 2.388 0.118 0.296 -0.178 0.000 2.970 0.022 H5A #36 H4 #13 2.427 0.086 0.246 -0.160 0.000 2.970 0.022 H6A #37 P1 #1 4.529 -0.030 0.010 -0.040 0.000 4.087 0.039 H6A #37 N2 #3 3.702 -0.028 0.018 -0.046 0.000 3.563 0.030 H6A #37 C1 #4 3.808 -0.025 0.014 -0.039 0.000 3.599 0.028 H6A #37 C2 #5 3.010 0.068 0.247 -0.179 0.000 3.599 0.028 H6A #37 C6 #9 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028 H6A #37 H4 #13 2.797 -0.018 0.046 -0.064 0.000 2.970 0.022 H6A #37 H13 #22 2.936 -0.022 0.025 -0.046 0.000 2.970 0.022 H6A #37 H15 #24 2.752 -0.015 0.056 -0.071 0.000 2.970 0.022 H7A #38 P1A #25 3.783 -0.026 0.103 -0.130 0.000 4.087 0.039 H7A #38 H5A #36 2.494 0.047 0.182 -0.134 0.000 2.970 0.022 H7A #38 H6A #37 2.435 0.081 0.237 -0.157 0.000 2.970 0.022 H8A #39 N1 #2 3.701 -0.028 0.018 -0.046 0.000 3.563 0.030 H8A #39 C1 #4 3.325 -0.018 0.076 -0.094 0.000 3.599 0.028 H8A #39 H3 #12 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H8A #39 P1A #25 3.091 0.546 1.024 -0.478 0.000 4.087 0.039 H8A #39 C5A #26 2.884 0.162 0.398 -0.236 0.000 3.599 0.028 H8A #39 H10A #29 2.465 0.063 0.208 -0.145 0.000 2.970 0.022 H8A #39 H11A #30 2.475 0.057 0.198 -0.141 0.000 2.970 0.022 H8A #39 H5A #36 2.488 0.050 0.187 -0.136 0.000 2.970 0.022 H8A #39 H6A #37 3.059 -0.021 0.015 -0.036 0.000 2.970 0.022 H9A #40 P1A #25 2.988 0.841 1.434 -0.593 0.000 4.087 0.039 H9A #40 C5A #26 3.832 -0.025 0.012 -0.037 0.000 3.599 0.028 H9A #40 H11A #30 2.969 -0.022 0.022 -0.043 0.000 2.970 0.022 H9A #40 H5A #36 3.073 -0.021 0.014 -0.034 0.000 2.970 0.022 H9A #40 H6A #37 2.526 0.033 0.156 -0.124 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (2RS,4RS)-CIS-3-ISOPROPYL-5,5-DIMETHYL-4-THIAZOLIDINYLPHOSP 981051420 New Structure Name/Conformational Index: SIYLOB RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 6 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S P1 #2 PO3 O1 #3 OP O2 #4 OPO2 O3 #5 OPO2 N1 #6 NR C1 #7 CR C2 #8 CR C3 #9 CR C4 #10 CR C5 #11 CR C6 #12 CR C7 #13 CR C8 #14 CR C9 #15 CR C10 #16 CR H1 #17 HNR H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC H17 #33 HC H18 #34 HC H19 #35 HC H20 #36 HC H21 #37 HC H22 #38 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 P1 #2 25 O1 #3 32 O2 #4 6 O3 #5 6 N1 #6 8 C1 #7 1 C2 #8 1 C3 #9 1 C4 #10 1 C5 #11 1 C6 #12 1 C7 #13 1 C8 #14 1 C9 #15 1 C10 #16 1 H1 #17 23 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 H17 #33 5 H18 #34 5 H19 #35 5 H20 #36 5 H21 #37 5 H22 #38 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 P1 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 N1 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 H19 #35 0.000 H20 #36 0.000 H21 #37 0.000 H22 #38 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.460 P1 #2 1.242 O1 #3 -0.700 O2 #4 -0.551 O3 #5 -0.551 N1 #6 -0.900 C1 #7 0.500 C2 #8 0.270 C3 #9 0.230 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.280 C10 #16 0.280 H1 #17 0.360 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 H19 #35 0.000 H20 #36 0.000 H21 #37 0.000 H22 #38 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 35.54401 Bond Stretching 2.62201 Angle Bending 11.73736 Out-of-Plane Bending 0.00000 Stretch-Bend -0.09173 Bond Torsion Rotatable Bonds -1.37145 Ring Bonds 2.03769 Total Torsion 0.66624 Nonbonded vdW Repulsion 53.25633 vdW Attraction -37.21150 Net vdW 16.04482 Electrostatic 4.56530 RMS gradient = 2.65E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #7 15 1 0 1.823 1.805 0.018 0.064 2.893 S1 #1 C3 #9 15 1 0 1.833 1.805 0.028 0.153 2.893 P1 #2 O1 #3 25 32 0 1.502 1.510 -0.008 0.040 8.296 P1 #2 O2 #4 25 6 0 1.617 1.630 -0.013 0.069 5.243 P1 #2 O3 #5 25 6 0 1.615 1.630 -0.015 0.092 5.243 P1 #2 C2 #8 25 1 0 1.811 1.810 0.001 0.000 2.980 O2 #4 C10 #16 6 1 0 1.414 1.418 -0.004 0.007 5.047 O3 #5 C9 #15 6 1 0 1.414 1.418 -0.004 0.005 5.047 N1 #6 C1 #7 8 1 0 1.466 1.451 0.015 0.080 5.084 N1 #6 C2 #8 8 1 0 1.492 1.451 0.041 0.576 5.084 N1 #6 H1 #17 8 23 0 1.024 1.019 0.005 0.014 6.490 C1 #7 C4 #10 1 1 0 1.548 1.508 0.040 0.463 4.258 C1 #7 H2 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C2 #8 C3 #9 1 1 0 1.538 1.508 0.030 0.253 4.258 C2 #8 H3 #19 1 5 0 1.098 1.093 0.005 0.010 4.766 C3 #9 C7 #13 1 1 0 1.532 1.508 0.024 0.169 4.258 C3 #9 C8 #14 1 1 0 1.529 1.508 0.021 0.135 4.258 C4 #10 C5 #11 1 1 0 1.535 1.508 0.027 0.213 4.258 C4 #10 C6 #12 1 1 0 1.536 1.508 0.028 0.235 4.258 C4 #10 H4 #20 1 5 0 1.099 1.093 0.006 0.011 4.766 C5 #11 H5 #21 1 5 0 1.096 1.093 0.003 0.002 4.766 C5 #11 H6 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #11 H7 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #12 H8 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #12 H9 #25 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #12 H10 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #13 H11 #27 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #13 H12 #28 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #13 H13 #29 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #14 H14 #30 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #14 H15 #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #14 H16 #32 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #15 H17 #33 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #15 H18 #34 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #15 H19 #35 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #16 H20 #36 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #16 H21 #37 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #16 H22 #38 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 2.6220 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 1 15 1 0 94.831 97.335 -2.504 0.231 1.654 O1 P1 #2 O2 32 25 6 0 113.775 109.688 4.087 0.534 1.501 O1 P1 #2 O3 32 25 6 0 113.750 109.688 4.062 0.528 1.501 O1 P1 #2 C2 32 25 1 0 115.420 107.891 7.529 1.396 1.186 O2 P1 #2 O3 6 25 6 0 101.650 99.311 2.339 0.209 1.769 O2 P1 #2 C2 6 25 1 0 106.055 98.288 7.767 1.744 1.394 O3 P1 #2 C2 6 25 1 0 104.843 98.288 6.555 1.253 1.394 P1 O2 #4 C10 25 6 1 0 118.147 115.581 2.566 0.155 1.095 P1 O3 #5 C9 25 6 1 0 116.659 115.581 1.078 0.028 1.095 C1 N1 #6 C2 1 8 1 0 106.947 107.018 -0.071 0.000 1.090 C1 N1 #6 H1 1 8 23 0 108.466 109.062 -0.596 0.006 0.763 C2 N1 #6 H1 1 8 23 0 107.989 109.062 -1.073 0.019 0.763 S1 C1 #7 N1 15 1 8 0 106.607 112.356 -5.749 0.844 1.120 S1 C1 #7 C4 15 1 1 0 113.073 107.397 5.676 0.504 0.743 S1 C1 #7 H2 15 1 5 0 107.231 109.609 -2.378 0.073 0.576 N1 C1 #7 C4 8 1 1 0 111.962 108.290 3.672 0.224 0.777 N1 C1 #7 H2 8 1 5 0 108.584 110.297 -1.713 0.042 0.653 C4 C1 #7 H2 1 1 5 0 109.180 110.549 -1.369 0.026 0.636 P1 C2 #8 N1 25 1 8 0 105.947 98.698 7.249 1.250 1.143 P1 C2 #8 C3 25 1 1 0 115.845 112.356 3.489 0.209 0.803 P1 C2 #8 H3 25 1 5 0 107.052 109.486 -2.434 0.064 0.487 N1 C2 #8 C3 8 1 1 0 108.048 108.290 -0.242 0.001 0.777 N1 C2 #8 H3 8 1 5 0 108.759 110.297 -1.538 0.034 0.653 C3 C2 #8 H3 1 1 5 0 110.912 110.549 0.363 0.002 0.636 S1 C3 #9 C2 15 1 1 0 102.210 107.397 -5.187 0.454 0.743 S1 C3 #9 C7 15 1 1 0 107.636 107.397 0.239 0.001 0.743 S1 C3 #9 C8 15 1 1 0 108.807 107.397 1.410 0.032 0.743 C2 C3 #9 C7 1 1 1 0 114.876 109.608 5.268 0.499 0.851 C2 C3 #9 C8 1 1 1 0 112.389 109.608 2.781 0.141 0.851 C7 C3 #9 C8 1 1 1 0 110.363 109.608 0.755 0.011 0.851 C1 C4 #10 C5 1 1 1 0 112.378 109.608 2.770 0.140 0.851 C1 C4 #10 C6 1 1 1 0 111.214 109.608 1.606 0.048 0.851 C1 C4 #10 H4 1 1 5 0 109.406 110.549 -1.143 0.018 0.636 C5 C4 #10 C6 1 1 1 0 108.440 109.608 -1.168 0.026 0.851 C5 C4 #10 H4 1 1 5 0 107.837 110.549 -2.712 0.105 0.636 C6 C4 #10 H4 1 1 5 0 107.386 110.549 -3.163 0.143 0.636 C4 C5 #11 H5 1 1 5 0 110.724 110.549 0.175 0.000 0.636 C4 C5 #11 H6 1 1 5 0 111.139 110.549 0.590 0.005 0.636 C4 C5 #11 H7 1 1 5 0 111.832 110.549 1.283 0.023 0.636 H5 C5 #11 H6 5 1 5 0 107.856 108.836 -0.980 0.011 0.516 H5 C5 #11 H7 5 1 5 0 106.887 108.836 -1.949 0.044 0.516 H6 C5 #11 H7 5 1 5 0 108.214 108.836 -0.622 0.004 0.516 C4 C6 #12 H8 1 1 5 0 110.778 110.549 0.229 0.001 0.636 C4 C6 #12 H9 1 1 5 0 111.148 110.549 0.599 0.005 0.636 C4 C6 #12 H10 1 1 5 0 111.527 110.549 0.978 0.013 0.636 H8 C6 #12 H9 5 1 5 0 107.959 108.836 -0.877 0.009 0.516 H8 C6 #12 H10 5 1 5 0 107.097 108.836 -1.739 0.035 0.516 H9 C6 #12 H10 5 1 5 0 108.162 108.836 -0.674 0.005 0.516 C3 C7 #13 H11 1 1 5 0 112.681 110.549 2.132 0.062 0.636 C3 C7 #13 H12 1 1 5 0 110.895 110.549 0.346 0.002 0.636 C3 C7 #13 H13 1 1 5 0 111.425 110.549 0.876 0.011 0.636 H11 C7 #13 H12 5 1 5 0 107.473 108.836 -1.363 0.021 0.516 H11 C7 #13 H13 5 1 5 0 107.560 108.836 -1.276 0.019 0.516 H12 C7 #13 H13 5 1 5 0 106.510 108.836 -2.326 0.062 0.516 C3 C8 #14 H14 1 1 5 0 111.565 110.549 1.016 0.014 0.636 C3 C8 #14 H15 1 1 5 0 111.244 110.549 0.695 0.007 0.636 C3 C8 #14 H16 1 1 5 0 111.905 110.549 1.356 0.025 0.636 H14 C8 #14 H15 5 1 5 0 106.831 108.836 -2.005 0.046 0.516 H14 C8 #14 H16 5 1 5 0 107.749 108.836 -1.087 0.013 0.516 H15 C8 #14 H16 5 1 5 0 107.289 108.836 -1.547 0.027 0.516 O3 C9 #15 H17 6 1 5 0 108.675 108.577 0.098 0.000 0.781 O3 C9 #15 H18 6 1 5 0 109.997 108.577 1.420 0.034 0.781 O3 C9 #15 H19 6 1 5 0 110.457 108.577 1.880 0.060 0.781 H17 C9 #15 H18 5 1 5 0 108.849 108.836 0.013 0.000 0.516 H17 C9 #15 H19 5 1 5 0 108.875 108.836 0.039 0.000 0.516 H18 C9 #15 H19 5 1 5 0 109.950 108.836 1.114 0.014 0.516 O2 C10 #16 H20 6 1 5 0 108.501 108.577 -0.076 0.000 0.781 O2 C10 #16 H21 6 1 5 0 111.352 108.577 2.775 0.129 0.781 O2 C10 #16 H22 6 1 5 0 109.711 108.577 1.134 0.022 0.781 H20 C10 #16 H21 5 1 5 0 108.577 108.836 -0.259 0.001 0.516 H20 C10 #16 H22 5 1 5 0 108.522 108.836 -0.314 0.001 0.516 H21 C10 #16 H22 5 1 5 0 110.109 108.836 1.273 0.018 0.516 TOTAL ANGLE STRAIN ENERGY = 11.7374 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 1 15 1 0 94.831 -2.504 0.018 -0.014 0.125 C3 S1 #1 C1 1 15 1 0 94.831 -2.504 0.028 -0.022 0.125 O1 P1 #2 O2 32 25 6 0 113.775 4.087 -0.008 -0.025 0.300 O2 P1 #2 O1 6 25 32 0 113.775 4.087 -0.013 -0.041 0.300 O1 P1 #2 O3 32 25 6 0 113.750 4.062 -0.008 -0.025 0.300 O3 P1 #2 O1 6 25 32 0 113.750 4.062 -0.015 -0.047 0.300 O1 P1 #2 C2 32 25 1 0 115.420 7.529 -0.008 -0.046 0.300 C2 P1 #2 O1 1 25 32 0 115.420 7.529 0.001 0.008 0.300 O2 P1 #2 O3 6 25 6 0 101.650 2.339 -0.013 -0.024 0.300 O3 P1 #2 O2 6 25 6 0 101.650 2.339 -0.015 -0.027 0.300 O2 P1 #2 C2 6 25 1 0 106.055 7.767 -0.013 -0.078 0.300 C2 P1 #2 O2 1 25 6 0 106.055 7.767 0.001 0.008 0.300 O3 P1 #2 C2 6 25 1 0 104.843 6.555 -0.015 -0.076 0.300 C2 P1 #2 O3 1 25 6 0 104.843 6.555 0.001 0.007 0.300 P1 O2 #4 C10 25 6 1 0 118.147 2.566 -0.013 -0.043 0.500 C10 O2 #4 P1 1 6 25 0 118.147 2.566 -0.004 -0.009 0.300 P1 O3 #5 C9 25 6 1 0 116.659 1.078 -0.015 -0.021 0.500 C9 O3 #5 P1 1 6 25 0 116.659 1.078 -0.004 -0.003 0.300 C1 N1 #6 C2 1 8 1 0 106.947 -0.071 0.015 -0.001 0.312 C2 N1 #6 C1 1 8 1 0 106.947 -0.071 0.041 -0.002 0.312 C1 N1 #6 H1 1 8 23 0 108.466 -0.596 0.015 -0.007 0.309 H1 N1 #6 C1 23 8 1 0 108.466 -0.596 0.005 -0.001 0.135 C2 N1 #6 H1 1 8 23 0 107.989 -1.073 0.041 -0.034 0.309 H1 N1 #6 C2 23 8 1 0 107.989 -1.073 0.005 -0.002 0.135 S1 C1 #7 N1 15 1 8 0 106.607 -5.749 0.018 -0.129 0.500 N1 C1 #7 S1 8 1 15 0 106.607 -5.749 0.015 -0.065 0.300 S1 C1 #7 C4 15 1 1 0 113.073 5.676 0.018 0.055 0.217 C4 C1 #7 S1 1 1 15 0 113.073 5.676 0.040 0.080 0.139 S1 C1 #7 H2 15 1 5 0 107.231 -2.378 0.018 -0.027 0.255 H2 C1 #7 S1 5 1 15 0 107.231 -2.378 0.004 0.000 0.018 N1 C1 #7 C4 8 1 1 0 111.962 3.672 0.015 0.039 0.282 C4 C1 #7 N1 1 1 8 0 111.962 3.672 0.040 0.051 0.136 N1 C1 #7 H2 8 1 5 0 108.584 -1.713 0.015 -0.023 0.358 H2 C1 #7 N1 5 1 8 0 108.584 -1.713 0.004 0.000 0.027 C4 C1 #7 H2 1 1 5 0 109.180 -1.369 0.040 -0.032 0.227 H2 C1 #7 C4 5 1 1 0 109.180 -1.369 0.004 -0.001 0.070 P1 C2 #8 N1 25 1 8 0 105.947 7.249 0.001 0.013 0.500 N1 C2 #8 P1 8 1 25 0 105.947 7.249 0.041 0.226 0.300 P1 C2 #8 C3 25 1 1 0 115.845 3.489 0.001 0.006 0.500 C3 C2 #8 P1 1 1 25 0 115.845 3.489 0.030 0.078 0.300 P1 C2 #8 H3 25 1 5 0 107.052 -2.434 0.001 -0.003 0.350 H3 C2 #8 P1 5 1 25 0 107.052 -2.434 0.005 -0.002 0.050 N1 C2 #8 C3 8 1 1 0 108.048 -0.242 0.041 -0.007 0.282 C3 C2 #8 N1 1 1 8 0 108.048 -0.242 0.030 -0.002 0.136 N1 C2 #8 H3 8 1 5 0 108.759 -1.538 0.041 -0.057 0.358 H3 C2 #8 N1 5 1 8 0 108.759 -1.538 0.005 -0.001 0.027 C3 C2 #8 H3 1 1 5 0 110.912 0.363 0.030 0.006 0.227 H3 C2 #8 C3 5 1 1 0 110.912 0.363 0.005 0.000 0.070 S1 C3 #9 C2 15 1 1 0 102.210 -5.187 0.028 -0.079 0.217 C2 C3 #9 S1 1 1 15 0 102.210 -5.187 0.030 -0.054 0.139 S1 C3 #9 C7 15 1 1 0 107.636 0.239 0.028 0.004 0.217 C7 C3 #9 S1 1 1 15 0 107.636 0.239 0.024 0.002 0.139 S1 C3 #9 C8 15 1 1 0 108.807 1.410 0.028 0.021 0.217 C8 C3 #9 S1 1 1 15 0 108.807 1.410 0.021 0.011 0.139 C2 C3 #9 C7 1 1 1 0 114.876 5.268 0.030 0.081 0.206 C7 C3 #9 C2 1 1 1 0 114.876 5.268 0.024 0.065 0.206 C2 C3 #9 C8 1 1 1 0 112.389 2.781 0.030 0.043 0.206 C8 C3 #9 C2 1 1 1 0 112.389 2.781 0.021 0.031 0.206 C7 C3 #9 C8 1 1 1 0 110.363 0.755 0.024 0.009 0.206 C8 C3 #9 C7 1 1 1 0 110.363 0.755 0.021 0.008 0.206 C1 C4 #10 C5 1 1 1 0 112.378 2.770 0.040 0.058 0.206 C5 C4 #10 C1 1 1 1 0 112.378 2.770 0.027 0.039 0.206 C1 C4 #10 C6 1 1 1 0 111.214 1.606 0.040 0.034 0.206 C6 C4 #10 C1 1 1 1 0 111.214 1.606 0.028 0.024 0.206 C1 C4 #10 H4 1 1 5 0 109.406 -1.143 0.040 -0.026 0.227 H4 C4 #10 C1 5 1 1 0 109.406 -1.143 0.006 -0.001 0.070 C5 C4 #10 C6 1 1 1 0 108.440 -1.168 0.027 -0.016 0.206 C6 C4 #10 C5 1 1 1 0 108.440 -1.168 0.028 -0.017 0.206 C5 C4 #10 H4 1 1 5 0 107.837 -2.712 0.027 -0.042 0.227 H4 C4 #10 C5 5 1 1 0 107.837 -2.712 0.006 -0.003 0.070 C6 C4 #10 H4 1 1 5 0 107.386 -3.163 0.028 -0.051 0.227 H4 C4 #10 C6 5 1 1 0 107.386 -3.163 0.006 -0.003 0.070 C4 C5 #11 H5 1 1 5 0 110.724 0.175 0.027 0.003 0.227 H5 C5 #11 C4 5 1 1 0 110.724 0.175 0.003 0.000 0.070 C4 C5 #11 H6 1 1 5 0 111.139 0.590 0.027 0.009 0.227 H6 C5 #11 C4 5 1 1 0 111.139 0.590 0.002 0.000 0.070 C4 C5 #11 H7 1 1 5 0 111.832 1.283 0.027 0.020 0.227 H7 C5 #11 C4 5 1 1 0 111.832 1.283 0.001 0.000 0.070 H5 C5 #11 H6 5 1 5 0 107.856 -0.980 0.003 -0.001 0.115 H6 C5 #11 H5 5 1 5 0 107.856 -0.980 0.002 -0.001 0.115 H5 C5 #11 H7 5 1 5 0 106.887 -1.949 0.003 -0.001 0.115 H7 C5 #11 H5 5 1 5 0 106.887 -1.949 0.001 -0.001 0.115 H6 C5 #11 H7 5 1 5 0 108.214 -0.622 0.002 0.000 0.115 H7 C5 #11 H6 5 1 5 0 108.214 -0.622 0.001 0.000 0.115 C4 C6 #12 H8 1 1 5 0 110.778 0.229 0.028 0.004 0.227 H8 C6 #12 C4 5 1 1 0 110.778 0.229 0.002 0.000 0.070 C4 C6 #12 H9 1 1 5 0 111.148 0.599 0.028 0.010 0.227 H9 C6 #12 C4 5 1 1 0 111.148 0.599 0.002 0.000 0.070 C4 C6 #12 H10 1 1 5 0 111.527 0.978 0.028 0.016 0.227 H10 C6 #12 C4 5 1 1 0 111.527 0.978 0.002 0.000 0.070 H8 C6 #12 H9 5 1 5 0 107.959 -0.877 0.002 -0.001 0.115 H9 C6 #12 H8 5 1 5 0 107.959 -0.877 0.002 -0.001 0.115 H8 C6 #12 H10 5 1 5 0 107.097 -1.739 0.002 -0.001 0.115 H10 C6 #12 H8 5 1 5 0 107.097 -1.739 0.002 -0.001 0.115 H9 C6 #12 H10 5 1 5 0 108.162 -0.674 0.002 0.000 0.115 H10 C6 #12 H9 5 1 5 0 108.162 -0.674 0.002 0.000 0.115 C3 C7 #13 H11 1 1 5 0 112.681 2.132 0.024 0.029 0.227 H11 C7 #13 C3 5 1 1 0 112.681 2.132 0.003 0.001 0.070 C3 C7 #13 H12 1 1 5 0 110.895 0.346 0.024 0.005 0.227 H12 C7 #13 C3 5 1 1 0 110.895 0.346 0.002 0.000 0.070 C3 C7 #13 H13 1 1 5 0 111.425 0.876 0.024 0.012 0.227 H13 C7 #13 C3 5 1 1 0 111.425 0.876 0.004 0.001 0.070 H11 C7 #13 H12 5 1 5 0 107.473 -1.363 0.003 -0.001 0.115 H12 C7 #13 H11 5 1 5 0 107.473 -1.363 0.002 -0.001 0.115 H11 C7 #13 H13 5 1 5 0 107.560 -1.276 0.003 -0.001 0.115 H13 C7 #13 H11 5 1 5 0 107.560 -1.276 0.004 -0.001 0.115 H12 C7 #13 H13 5 1 5 0 106.510 -2.326 0.002 -0.002 0.115 H13 C7 #13 H12 5 1 5 0 106.510 -2.326 0.004 -0.003 0.115 C3 C8 #14 H14 1 1 5 0 111.565 1.016 0.021 0.012 0.227 H14 C8 #14 C3 5 1 1 0 111.565 1.016 0.004 0.001 0.070 C3 C8 #14 H15 1 1 5 0 111.244 0.695 0.021 0.009 0.227 H15 C8 #14 C3 5 1 1 0 111.244 0.695 0.001 0.000 0.070 C3 C8 #14 H16 1 1 5 0 111.905 1.356 0.021 0.017 0.227 H16 C8 #14 C3 5 1 1 0 111.905 1.356 0.003 0.001 0.070 H14 C8 #14 H15 5 1 5 0 106.831 -2.005 0.004 -0.002 0.115 H15 C8 #14 H14 5 1 5 0 106.831 -2.005 0.001 -0.001 0.115 H14 C8 #14 H16 5 1 5 0 107.749 -1.087 0.004 -0.001 0.115 H16 C8 #14 H14 5 1 5 0 107.749 -1.087 0.003 -0.001 0.115 H15 C8 #14 H16 5 1 5 0 107.289 -1.547 0.001 -0.001 0.115 H16 C8 #14 H15 5 1 5 0 107.289 -1.547 0.003 -0.001 0.115 O3 C9 #15 H17 6 1 5 0 108.675 0.098 -0.004 0.000 0.436 H17 C9 #15 O3 5 1 6 0 108.675 0.098 0.000 0.000 0.013 O3 C9 #15 H18 6 1 5 0 109.997 1.420 -0.004 -0.006 0.436 H18 C9 #15 O3 5 1 6 0 109.997 1.420 0.000 0.000 0.013 O3 C9 #15 H19 6 1 5 0 110.457 1.880 -0.004 -0.008 0.436 H19 C9 #15 O3 5 1 6 0 110.457 1.880 0.000 0.000 0.013 H17 C9 #15 H18 5 1 5 0 108.849 0.013 0.000 0.000 0.115 H18 C9 #15 H17 5 1 5 0 108.849 0.013 0.000 0.000 0.115 H17 C9 #15 H19 5 1 5 0 108.875 0.039 0.000 0.000 0.115 H19 C9 #15 H17 5 1 5 0 108.875 0.039 0.000 0.000 0.115 H18 C9 #15 H19 5 1 5 0 109.950 1.114 0.000 0.000 0.115 H19 C9 #15 H18 5 1 5 0 109.950 1.114 0.000 0.000 0.115 O2 C10 #16 H20 6 1 5 0 108.501 -0.076 -0.004 0.000 0.436 H20 C10 #16 O2 5 1 6 0 108.501 -0.076 0.000 0.000 0.013 O2 C10 #16 H21 6 1 5 0 111.352 2.775 -0.004 -0.013 0.436 H21 C10 #16 O2 5 1 6 0 111.352 2.775 0.000 0.000 0.013 O2 C10 #16 H22 6 1 5 0 109.711 1.134 -0.004 -0.005 0.436 H22 C10 #16 O2 5 1 6 0 109.711 1.134 0.000 0.000 0.013 H20 C10 #16 H21 5 1 5 0 108.577 -0.259 0.000 0.000 0.115 H21 C10 #16 H20 5 1 5 0 108.577 -0.259 0.000 0.000 0.115 H20 C10 #16 H22 5 1 5 0 108.522 -0.314 0.000 0.000 0.115 H22 C10 #16 H20 5 1 5 0 108.522 -0.314 0.000 0.000 0.115 H21 C10 #16 H22 5 1 5 0 110.109 1.273 0.000 0.000 0.115 H22 C10 #16 H21 5 1 5 0 110.109 1.273 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0917 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C2 H1 #17 1 8 1 23 58.295 0.000 0.000 C1 N1 H1 C2 #8 1 8 23 1 -59.092 0.000 0.000 C2 N1 H1 C1 #7 1 8 23 1 58.831 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #7 N1 #6 C2 15 1 8 1 5 35.906 0.103 0.000 0.000 0.297 S1 C1 #7 N1 #6 H1 15 1 8 23 0 -80.334 -0.163 0.000 -0.300 0.500 S1 C1 #7 C4 #10 C5 15 1 1 1 0 -61.088 0.005 -0.714 0.698 0.000 S1 C1 #7 C4 #10 C6 15 1 1 1 0 177.125 0.001 -0.714 0.698 0.000 S1 C1 #7 C4 #10 H4 15 1 1 5 0 58.663 0.399 1.142 -0.644 0.367 S1 C3 #9 C2 #8 P1 15 1 1 25 0 158.101 0.088 0.000 0.000 0.300 S1 C3 #9 C2 #8 N1 15 1 1 8 5 39.487 0.246 0.200 -0.800 1.500 S1 C3 #9 C2 #8 H3 15 1 1 5 0 -79.629 0.139 1.142 -0.644 0.367 S1 C3 #9 C7 #13 H11 15 1 1 5 0 -61.153 0.353 1.142 -0.644 0.367 S1 C3 #9 C7 #13 H12 15 1 1 5 0 178.323 0.000 1.142 -0.644 0.367 S1 C3 #9 C7 #13 H13 15 1 1 5 0 59.862 0.376 1.142 -0.644 0.367 S1 C3 #9 C8 #14 H14 15 1 1 5 0 -59.567 0.382 1.142 -0.644 0.367 S1 C3 #9 C8 #14 H15 15 1 1 5 0 -178.755 0.000 1.142 -0.644 0.367 S1 C3 #9 C8 #14 H16 15 1 1 5 0 61.245 0.351 1.142 -0.644 0.367 P1 O2 #4 C10 #16 H20 25 6 1 5 0 155.447 0.022 0.000 0.000 0.061 P1 O2 #4 C10 #16 H21 25 6 1 5 0 36.007 0.021 0.000 0.000 0.061 P1 O2 #4 C10 #16 H22 25 6 1 5 0 -86.146 0.024 0.000 0.000 0.061 P1 O3 #5 C9 #15 H17 25 6 1 5 0 -175.568 0.001 0.000 0.000 0.061 P1 O3 #5 C9 #15 H18 25 6 1 5 0 65.361 0.001 0.000 0.000 0.061 P1 O3 #5 C9 #15 H19 25 6 1 5 0 -56.191 0.001 0.000 0.000 0.061 P1 C2 #8 N1 #6 C1 25 1 8 1 0 -175.397 0.005 0.000 -0.300 0.500 P1 C2 #8 N1 #6 H1 25 1 8 23 0 -58.840 -0.219 0.000 -0.300 0.500 P1 C2 #8 C3 #9 C7 25 1 1 1 0 41.868 0.063 0.000 0.000 0.300 P1 C2 #8 C3 #9 C8 25 1 1 1 0 -85.420 0.114 0.000 0.000 0.300 O1 P1 #2 O2 #4 C10 32 25 6 1 0 -54.239 1.570 1.205 0.914 0.612 O1 P1 #2 O3 #5 C9 32 25 6 1 0 -49.011 1.568 1.205 0.914 0.612 O1 P1 #2 C2 #8 N1 32 25 1 8 0 50.238 0.019 0.000 0.000 0.300 O1 P1 #2 C2 #8 C3 32 25 1 1 0 -69.526 0.266 0.000 0.288 0.218 O1 P1 #2 C2 #8 H3 32 25 1 5 0 166.182 0.019 0.000 -0.130 0.214 O2 P1 #2 O3 #5 C9 6 25 6 1 0 73.702 0.096 0.000 0.000 0.777 O2 P1 #2 C2 #8 N1 6 25 1 8 0 -76.722 0.054 0.000 0.000 0.300 O2 P1 #2 C2 #8 C3 6 25 1 1 0 163.514 0.052 0.000 0.000 0.300 O2 P1 #2 C2 #8 H3 6 25 1 5 0 39.222 0.133 0.000 0.000 0.495 O3 P1 #2 O2 #4 C10 6 25 6 1 0 -176.936 0.005 0.000 0.000 0.777 O3 P1 #2 C2 #8 N1 6 25 1 8 0 176.202 0.003 0.000 0.000 0.300 O3 P1 #2 C2 #8 C3 6 25 1 1 0 56.438 0.003 0.000 0.000 0.300 O3 P1 #2 C2 #8 H3 6 25 1 5 0 -67.855 0.021 0.000 0.000 0.495 N1 C1 #7 S1 #1 C3 8 1 15 1 5 -10.959 0.309 0.000 0.000 0.336 N1 C1 #7 C4 #10 C5 8 1 1 1 0 178.464 0.001 -1.420 -0.092 1.101 N1 C1 #7 C4 #10 C6 8 1 1 1 0 56.678 -1.156 -1.420 -0.092 1.101 N1 C1 #7 C4 #10 H4 8 1 1 5 0 -61.784 -1.506 -0.744 -1.235 0.337 N1 C2 #8 C3 #9 C7 8 1 1 1 0 -76.746 -0.762 -1.420 -0.092 1.101 N1 C2 #8 C3 #9 C8 8 1 1 1 0 155.966 0.305 -1.420 -0.092 1.101 C1 S1 #1 C3 #9 C2 1 15 1 1 5 -15.943 0.281 0.000 0.000 0.336 C1 S1 #1 C3 #9 C7 1 15 1 1 0 105.416 0.116 -1.047 0.170 0.398 C1 S1 #1 C3 #9 C8 1 15 1 1 0 -134.980 0.271 -1.047 0.170 0.398 C1 N1 #6 C2 #8 C3 1 8 1 1 5 -50.650 -0.101 0.115 -0.390 0.658 C1 N1 #6 C2 #8 H3 1 8 1 5 0 69.823 -0.039 0.393 -0.385 0.562 C1 C4 #10 C5 #11 H5 1 1 1 5 0 -176.303 0.001 0.639 -0.630 0.264 C1 C4 #10 C5 #11 H6 1 1 1 5 0 -56.450 0.061 0.639 -0.630 0.264 C1 C4 #10 C5 #11 H7 1 1 1 5 0 64.609 -0.054 0.639 -0.630 0.264 C1 C4 #10 C6 #12 H8 1 1 1 5 0 178.475 0.000 0.639 -0.630 0.264 C1 C4 #10 C6 #12 H9 1 1 1 5 0 58.451 0.030 0.639 -0.630 0.264 C1 C4 #10 C6 #12 H10 1 1 1 5 0 -62.336 -0.025 0.639 -0.630 0.264 C2 P1 #2 O2 #4 C10 1 25 6 1 0 73.704 -1.439 -1.704 -0.452 0.556 C2 P1 #2 O3 #5 C9 1 25 6 1 0 -176.008 0.002 -1.704 -0.452 0.556 C2 N1 #6 C1 #7 C4 1 8 1 1 0 160.048 0.146 -0.439 0.786 0.272 C2 N1 #6 C1 #7 H2 1 8 1 5 0 -79.334 -0.007 0.393 -0.385 0.562 C2 C3 #9 C7 #13 H11 1 1 1 5 0 51.927 0.138 0.639 -0.630 0.264 C2 C3 #9 C7 #13 H12 1 1 1 5 0 -68.596 -0.097 0.639 -0.630 0.264 C2 C3 #9 C7 #13 H13 1 1 1 5 0 172.942 0.002 0.639 -0.630 0.264 C2 C3 #9 C8 #14 H14 1 1 1 5 0 -172.020 0.002 0.639 -0.630 0.264 C2 C3 #9 C8 #14 H15 1 1 1 5 0 68.792 -0.099 0.639 -0.630 0.264 C2 C3 #9 C8 #14 H16 1 1 1 5 0 -51.208 0.151 0.639 -0.630 0.264 C3 S1 #1 C1 #7 C4 1 15 1 1 0 -134.412 0.274 -1.047 0.170 0.398 C3 S1 #1 C1 #7 H2 1 15 1 5 0 105.190 0.590 1.143 -0.231 0.447 C3 C2 #8 N1 #6 H1 1 1 8 23 0 65.907 -0.026 -0.428 0.323 0.280 C4 C1 #7 N1 #6 H1 1 1 8 23 0 43.807 -0.166 -0.428 0.323 0.280 C5 C4 #10 C1 #7 H2 1 1 1 5 0 58.192 0.034 0.639 -0.630 0.264 C5 C4 #10 C6 #12 H8 1 1 1 5 0 54.425 0.094 0.639 -0.630 0.264 C5 C4 #10 C6 #12 H9 1 1 1 5 0 -65.599 -0.065 0.639 -0.630 0.264 C5 C4 #10 C6 #12 H10 1 1 1 5 0 173.614 0.001 0.639 -0.630 0.264 C6 C4 #10 C1 #7 H2 1 1 1 5 0 -63.595 -0.041 0.639 -0.630 0.264 C6 C4 #10 C5 #11 H5 1 1 1 5 0 -52.951 0.120 0.639 -0.630 0.264 C6 C4 #10 C5 #11 H6 1 1 1 5 0 66.902 -0.080 0.639 -0.630 0.264 C6 C4 #10 C5 #11 H7 1 1 1 5 0 -172.039 0.002 0.639 -0.630 0.264 C7 C3 #9 C2 #8 H3 1 1 1 5 0 164.138 0.008 0.639 -0.630 0.264 C7 C3 #9 C8 #14 H14 1 1 1 5 0 58.324 0.031 0.639 -0.630 0.264 C7 C3 #9 C8 #14 H15 1 1 1 5 0 -60.864 -0.005 0.639 -0.630 0.264 C7 C3 #9 C8 #14 H16 1 1 1 5 0 179.137 0.000 0.639 -0.630 0.264 C8 C3 #9 C2 #8 H3 1 1 1 5 0 36.849 0.434 0.639 -0.630 0.264 C8 C3 #9 C7 #13 H11 1 1 1 5 0 -179.762 0.000 0.639 -0.630 0.264 C8 C3 #9 C7 #13 H12 1 1 1 5 0 59.715 0.011 0.639 -0.630 0.264 C8 C3 #9 C7 #13 H13 1 1 1 5 0 -58.747 0.025 0.639 -0.630 0.264 H1 N1 #6 C1 #7 H2 23 8 1 5 0 164.426 0.022 -0.152 -0.440 0.357 H1 N1 #6 C2 #8 H3 23 8 1 5 0 -173.620 0.004 -0.152 -0.440 0.357 H2 C1 #7 C4 #10 H4 5 1 1 5 0 177.944 -0.001 0.284 -1.386 0.314 H4 C4 #10 C5 #11 H5 5 1 1 5 0 63.037 -0.893 0.284 -1.386 0.314 H4 C4 #10 C5 #11 H6 5 1 1 5 0 -177.110 -0.002 0.284 -1.386 0.314 H4 C4 #10 C5 #11 H7 5 1 1 5 0 -56.051 -0.729 0.284 -1.386 0.314 H4 C4 #10 C6 #12 H8 5 1 1 5 0 -61.854 -0.868 0.284 -1.386 0.314 H4 C4 #10 C6 #12 H9 5 1 1 5 0 178.121 -0.001 0.284 -1.386 0.314 H4 C4 #10 C6 #12 H10 5 1 1 5 0 57.334 -0.762 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 0.6662 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 19.239 16.045 53.256 -37.212 4.565 -1.371 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS P1 #2 S1 #1 4.319 -0.216 0.124 -0.340 -32.576 4.109 0.236 O1 #3 S1 #1 4.858 -0.064 0.012 -0.076 21.785 4.075 0.120 N1 #6 O1 #3 3.102 0.367 0.936 -0.569 49.776 3.850 0.070 N1 #6 O2 #4 3.251 0.109 0.507 -0.397 37.427 3.827 0.069 N1 #6 O3 #5 3.988 -0.064 0.040 -0.105 30.594 3.827 0.069 C1 #7 P1 #2 3.964 -0.126 0.088 -0.214 38.544 3.842 0.131 C3 #9 O1 #3 3.495 -0.042 0.194 -0.236 -11.311 3.795 0.069 C3 #9 O2 #4 4.127 -0.054 0.021 -0.075 -7.560 3.771 0.068 C3 #9 O3 #5 3.216 0.095 0.477 -0.382 -9.666 3.771 0.068 C4 #10 C2 #8 3.756 -0.061 0.123 -0.185 0.000 3.938 0.068 C4 #10 C3 #9 3.960 -0.068 0.063 -0.131 0.000 3.938 0.068 C5 #11 S1 #1 3.261 1.146 2.428 -1.282 0.000 4.180 0.128 C5 #11 N1 #6 3.861 -0.067 0.104 -0.171 0.000 3.984 0.070 C6 #12 S1 #1 4.196 -0.128 0.122 -0.250 0.000 4.180 0.128 C6 #12 N1 #6 2.966 1.197 2.140 -0.943 0.000 3.984 0.070 C6 #12 C2 #8 4.421 -0.048 0.015 -0.063 0.000 3.938 0.068 C7 #13 P1 #2 3.169 0.434 1.349 -0.915 0.000 3.842 0.131 C7 #13 O1 #3 3.164 0.179 0.629 -0.450 0.000 3.795 0.069 C7 #13 O3 #5 3.523 -0.052 0.160 -0.212 0.000 3.771 0.068 C7 #13 N1 #6 3.168 0.461 1.080 -0.618 0.000 3.984 0.070 C7 #13 C1 #7 3.584 -0.030 0.220 -0.250 0.000 3.938 0.068 C7 #13 C4 #10 4.449 -0.047 0.014 -0.061 0.000 3.938 0.068 C8 #14 P1 #2 3.572 -0.094 0.328 -0.422 0.000 3.842 0.131 C8 #14 O3 #5 3.240 0.074 0.438 -0.365 0.000 3.771 0.068 C8 #14 N1 #6 3.788 -0.062 0.132 -0.194 0.000 3.984 0.070 C8 #14 C1 #7 3.906 -0.068 0.075 -0.143 0.000 3.938 0.068 C9 #15 O1 #3 3.058 0.360 0.921 -0.560 -15.704 3.795 0.069 C9 #15 O2 #4 3.101 0.240 0.724 -0.484 -12.199 3.771 0.068 C9 #15 C2 #8 4.055 -0.065 0.047 -0.112 4.587 3.938 0.068 C9 #15 C3 #9 4.539 -0.043 0.011 -0.053 4.660 3.938 0.068 C9 #15 C7 #13 4.555 -0.042 0.010 -0.052 0.000 3.938 0.068 C9 #15 C8 #14 4.513 -0.044 0.011 -0.055 0.000 3.938 0.068 C10 #16 O1 #3 3.128 0.232 0.716 -0.484 -15.359 3.795 0.069 C10 #16 O3 #5 3.847 -0.067 0.052 -0.119 -9.863 3.771 0.068 C10 #16 N1 #6 3.197 0.393 0.976 -0.582 -25.770 3.984 0.070 C10 #16 C1 #7 4.489 -0.045 0.012 -0.057 10.242 3.938 0.068 C10 #16 C2 #8 3.335 0.118 0.518 -0.400 5.563 3.938 0.068 C10 #16 C9 #15 4.406 -0.049 0.016 -0.065 5.843 3.938 0.068 H1 #17 S1 #1 2.961 -0.027 0.014 -0.041 -13.697 2.793 0.030 H1 #17 P1 #2 2.747 0.054 0.398 -0.344 39.826 3.174 0.067 H1 #17 C3 #9 2.673 0.137 0.384 -0.248 7.573 3.276 0.033 H1 #17 C4 #10 2.570 0.270 0.589 -0.319 0.000 3.276 0.033 H1 #17 C6 #12 3.049 -0.024 0.082 -0.106 0.000 3.276 0.033 H1 #17 C7 #13 2.851 0.020 0.184 -0.163 0.000 3.276 0.033 H1 #17 C10 #16 3.508 -0.029 0.014 -0.042 9.409 3.276 0.033 H2 #18 C2 #8 2.763 0.318 0.629 -0.311 0.000 3.599 0.028 H2 #18 C3 #9 3.276 -0.013 0.091 -0.104 0.000 3.599 0.028 H2 #18 C5 #11 2.785 0.284 0.580 -0.296 0.000 3.599 0.028 H2 #18 C6 #12 2.807 0.251 0.533 -0.281 0.000 3.599 0.028 H2 #18 H1 #17 2.924 -0.020 0.012 -0.031 0.000 2.792 0.021 H3 #19 S1 #1 2.995 0.557 1.074 -0.517 0.000 3.929 0.044 H3 #19 O1 #3 3.664 -0.028 0.012 -0.040 0.000 3.368 0.034 H3 #19 O2 #4 2.765 0.097 0.331 -0.234 0.000 3.325 0.035 H3 #19 O3 #5 2.965 -0.002 0.147 -0.149 0.000 3.325 0.035 H3 #19 C1 #7 2.685 0.469 0.843 -0.374 0.000 3.599 0.028 H3 #19 C7 #13 3.515 -0.028 0.038 -0.066 0.000 3.599 0.028 H3 #19 C8 #14 2.654 0.544 0.947 -0.403 0.000 3.599 0.028 H3 #19 C10 #16 3.398 -0.024 0.058 -0.082 0.000 3.599 0.028 H3 #19 H1 #17 2.953 -0.019 0.010 -0.029 0.000 2.792 0.021 H3 #19 H2 #18 2.619 0.005 0.103 -0.098 0.000 2.970 0.022 H4 #20 S1 #1 2.997 0.551 1.064 -0.514 0.000 3.929 0.044 H4 #20 N1 #6 2.766 0.400 0.745 -0.344 0.000 3.667 0.028 H4 #20 H1 #17 2.418 0.017 0.124 -0.108 0.000 2.792 0.021 H4 #20 H2 #18 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H5 #21 S1 #1 4.268 -0.037 0.015 -0.052 0.000 3.929 0.044 H5 #21 C1 #7 3.513 -0.028 0.038 -0.066 0.000 3.599 0.028 H5 #21 C6 #12 2.679 0.482 0.861 -0.379 0.000 3.599 0.028 H5 #21 H4 #20 2.505 0.042 0.172 -0.130 0.000 2.970 0.022 H6 #22 S1 #1 3.595 -0.023 0.136 -0.159 0.000 3.929 0.044 H6 #22 C1 #7 2.797 0.265 0.552 -0.288 0.000 3.599 0.028 H6 #22 C6 #12 2.800 0.262 0.548 -0.286 0.000 3.599 0.028 H6 #22 H2 #18 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 H6 #22 H4 #20 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H7 #23 S1 #1 2.896 0.867 1.508 -0.641 0.000 3.929 0.044 H7 #23 C1 #7 2.871 0.175 0.418 -0.243 0.000 3.599 0.028 H7 #23 C6 #12 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H7 #23 H4 #20 2.476 0.056 0.197 -0.141 0.000 2.970 0.022 H8 #24 C1 #7 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028 H8 #24 C5 #11 2.692 0.453 0.821 -0.368 0.000 3.599 0.028 H8 #24 H4 #20 2.493 0.048 0.183 -0.135 0.000 2.970 0.022 H8 #24 H5 #21 2.412 0.097 0.264 -0.166 0.000 2.970 0.022 H8 #24 H6 #22 3.105 -0.020 0.012 -0.032 0.000 2.970 0.022 H9 #25 N1 #6 3.296 -0.006 0.105 -0.111 0.000 3.667 0.028 H9 #25 C1 #7 2.792 0.273 0.564 -0.291 0.000 3.599 0.028 H9 #25 C5 #11 2.789 0.277 0.570 -0.293 0.000 3.599 0.028 H9 #25 H2 #18 2.609 0.007 0.107 -0.100 0.000 2.970 0.022 H9 #25 H4 #20 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #25 H5 #21 3.070 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #25 H6 #22 2.652 -0.002 0.088 -0.090 0.000 2.970 0.022 H10 #26 N1 #6 2.670 0.627 1.059 -0.432 0.000 3.667 0.028 H10 #26 C1 #7 2.828 0.224 0.492 -0.268 0.000 3.599 0.028 H10 #26 C5 #11 3.461 -0.026 0.046 -0.072 0.000 3.599 0.028 H10 #26 H1 #17 2.588 -0.015 0.055 -0.069 0.000 2.792 0.021 H10 #26 H4 #20 2.474 0.057 0.199 -0.141 0.000 2.970 0.022 H11 #27 S1 #1 2.944 0.702 1.278 -0.577 0.000 3.929 0.044 H11 #27 P1 #2 3.301 -0.056 0.105 -0.161 0.000 3.449 0.061 H11 #27 O1 #3 2.908 0.031 0.210 -0.179 0.000 3.368 0.034 H11 #27 N1 #6 2.891 0.210 0.469 -0.259 0.000 3.667 0.028 H11 #27 C1 #7 3.381 -0.023 0.062 -0.084 0.000 3.599 0.028 H11 #27 C2 #8 2.828 0.225 0.493 -0.268 0.000 3.599 0.028 H11 #27 C8 #14 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028 H11 #27 H1 #17 2.257 0.104 0.272 -0.168 0.000 2.792 0.021 H12 #28 S1 #1 3.717 -0.038 0.090 -0.128 0.000 3.929 0.044 H12 #28 P1 #2 2.884 0.148 0.536 -0.388 0.000 3.449 0.061 H12 #28 O1 #3 2.769 0.122 0.368 -0.246 0.000 3.368 0.034 H12 #28 O3 #5 2.900 0.019 0.191 -0.172 0.000 3.325 0.035 H12 #28 N1 #6 3.746 -0.027 0.021 -0.048 0.000 3.667 0.028 H12 #28 C2 #8 2.925 0.126 0.342 -0.216 0.000 3.599 0.028 H12 #28 C8 #14 2.766 0.313 0.622 -0.309 0.000 3.599 0.028 H12 #28 C9 #15 3.706 -0.027 0.019 -0.046 0.000 3.599 0.028 H13 #29 S1 #1 2.914 0.800 1.416 -0.615 0.000 3.929 0.044 H13 #29 C2 #8 3.531 -0.028 0.036 -0.064 0.000 3.599 0.028 H13 #29 C8 #14 2.767 0.311 0.620 -0.309 0.000 3.599 0.028 H14 #30 S1 #1 2.937 0.724 1.310 -0.586 0.000 3.929 0.044 H14 #30 C2 #8 3.504 -0.027 0.039 -0.067 0.000 3.599 0.028 H14 #30 C7 #13 2.765 0.315 0.625 -0.310 0.000 3.599 0.028 H14 #30 H12 #28 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022 H14 #30 H13 #29 2.565 0.019 0.131 -0.112 0.000 2.970 0.022 H15 #31 S1 #1 3.731 -0.039 0.086 -0.125 0.000 3.929 0.044 H15 #31 P1 #2 3.326 -0.058 0.096 -0.154 0.000 3.449 0.061 H15 #31 O3 #5 2.536 0.438 0.846 -0.408 0.000 3.325 0.035 H15 #31 C2 #8 2.885 0.162 0.398 -0.236 0.000 3.599 0.028 H15 #31 C7 #13 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H15 #31 C9 #15 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028 H15 #31 H3 #19 3.009 -0.021 0.018 -0.040 0.000 2.970 0.022 H15 #31 H12 #28 2.581 0.014 0.122 -0.107 0.000 2.970 0.022 H15 #31 H13 #29 3.127 -0.020 0.011 -0.031 0.000 2.970 0.022 H16 #32 S1 #1 2.957 0.662 1.223 -0.561 0.000 3.929 0.044 H16 #32 P1 #2 3.951 -0.039 0.010 -0.050 0.000 3.449 0.061 H16 #32 O3 #5 3.633 -0.028 0.011 -0.039 0.000 3.325 0.035 H16 #32 C2 #8 2.760 0.323 0.637 -0.314 0.000 3.599 0.028 H16 #32 C7 #13 3.482 -0.027 0.043 -0.070 0.000 3.599 0.028 H16 #32 H3 #19 2.414 0.096 0.262 -0.166 0.000 2.970 0.022 H17 #33 P1 #2 3.511 -0.060 0.048 -0.108 0.000 3.449 0.061 H18 #34 P1 #2 2.866 0.170 0.574 -0.404 0.000 3.449 0.061 H18 #34 O1 #3 2.786 0.107 0.343 -0.236 0.000 3.368 0.034 H18 #34 O2 #4 3.661 -0.027 0.010 -0.038 0.000 3.325 0.035 H19 #35 P1 #2 2.800 0.276 0.745 -0.469 0.000 3.449 0.061 H19 #35 O1 #3 3.289 -0.034 0.047 -0.080 0.000 3.368 0.034 H19 #35 O2 #4 2.732 0.127 0.380 -0.253 0.000 3.325 0.035 H20 #36 P1 #2 3.487 -0.060 0.053 -0.113 0.000 3.449 0.061 H21 #37 P1 #2 2.711 0.482 1.061 -0.578 0.000 3.449 0.061 H21 #37 O1 #3 2.682 0.222 0.524 -0.302 0.000 3.368 0.034 H21 #37 N1 #6 3.109 0.047 0.209 -0.162 0.000 3.667 0.028 H21 #37 C2 #8 3.527 -0.028 0.036 -0.064 0.000 3.599 0.028 H22 #38 P1 #2 3.061 0.003 0.267 -0.264 0.000 3.449 0.061 H22 #38 N1 #6 2.811 0.320 0.630 -0.310 0.000 3.667 0.028 H22 #38 C1 #7 3.868 -0.024 0.011 -0.035 0.000 3.599 0.028 H22 #38 C2 #8 3.171 0.007 0.135 -0.128 0.000 3.599 0.028 H22 #38 H3 #19 3.039 -0.021 0.016 -0.037 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (1R,2R,3R,4R)-1-(BETA-D-GLUCOPYRANOSYLOXY)-2,3-EPOXY-4-HYDR 981051420 New Structure Name/Conformational Index: SIZJIU RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 7 SUBRING 1 has 2 PI electrons RING 2 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OR O2 #2 OR O3 #3 OR O4 #4 OR O5 #5 OR O6 #6 OR O7 #7 OR O8 #8 OR N1 #9 NSP C1 #10 CR C2 #11 CR3R C3 #12 CR3R C4 #13 CR C5 #14 CR C6 #15 CSP C7 #16 CR C8 #17 CR C9 #18 CR C10 #19 CR C11 #20 CR C12 #21 CR H1 #22 HOR H2 #23 HOR H3 #24 HOR H4 #25 HOR H5 #26 HOR H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HC H11 #32 HC H12 #33 HC H13 #34 HC H14 #35 HC H15 #36 HC H16 #37 HC H17 #38 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 6 O3 #3 6 O4 #4 6 O5 #5 6 O6 #6 6 O7 #7 6 O8 #8 6 N1 #9 42 C1 #10 1 C2 #11 22 C3 #12 22 C4 #13 1 C5 #14 1 C6 #15 4 C7 #16 1 C8 #17 1 C9 #18 1 C10 #19 1 C11 #20 1 C12 #21 1 H1 #22 21 H2 #23 21 H3 #24 21 H4 #25 21 H5 #26 21 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 5 H11 #32 5 H12 #33 5 H13 #34 5 H14 #35 5 H15 #36 5 H16 #37 5 H17 #38 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 O6 #6 0.000 O7 #7 0.000 O8 #8 0.000 N1 #9 0.000 C1 #10 0.000 C2 #11 0.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 C10 #19 0.000 C11 #20 0.000 C12 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 H15 #36 0.000 H16 #37 0.000 H17 #38 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.296 O2 #2 -0.680 O3 #3 -0.560 O4 #4 -0.680 O5 #5 -0.680 O6 #6 -0.680 O7 #7 -0.560 O8 #8 -0.680 N1 #9 -0.557 C1 #10 0.575 C2 #11 -0.047 C3 #12 -0.047 C4 #13 0.375 C5 #14 0.000 C6 #15 0.357 C7 #16 0.560 C8 #17 0.280 C9 #18 0.280 C10 #19 0.280 C11 #20 0.280 C12 #21 0.280 H1 #22 0.400 H2 #23 0.400 H3 #24 0.400 H4 #25 0.400 H5 #26 0.400 H6 #27 0.100 H7 #28 0.100 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H11 #32 0.000 H12 #33 0.000 H13 #34 0.000 H14 #35 0.000 H15 #36 0.000 H16 #37 0.000 H17 #38 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 132.88208 Bond Stretching 3.04431 Angle Bending 14.23673 Out-of-Plane Bending 0.00000 Stretch-Bend 0.41698 Bond Torsion Rotatable Bonds 4.22095 Ring Bonds 19.43254 Total Torsion 23.65349 Nonbonded vdW Repulsion 62.73179 vdW Attraction -41.08230 Net vdW 21.64949 Electrostatic 69.88108 RMS gradient = 2.87E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #11 6 22 0 1.439 1.433 0.006 0.010 4.556 O1 #1 C3 #12 6 22 0 1.434 1.433 0.001 0.000 4.556 O2 #2 C4 #13 6 1 0 1.415 1.418 -0.003 0.003 5.047 O2 #2 H1 #22 6 21 0 0.975 0.972 0.003 0.005 7.794 O3 #3 C1 #10 6 1 0 1.434 1.418 0.016 0.086 5.047 O3 #3 C7 #16 6 1 0 1.434 1.418 0.016 0.087 5.047 O4 #4 C8 #17 6 1 0 1.438 1.418 0.020 0.135 5.047 O4 #4 H2 #23 6 21 0 0.975 0.972 0.003 0.004 7.794 O5 #5 C9 #18 6 1 0 1.437 1.418 0.019 0.130 5.047 O5 #5 H3 #24 6 21 0 0.977 0.972 0.005 0.011 7.794 O6 #6 C10 #19 6 1 0 1.432 1.418 0.014 0.065 5.047 O6 #6 H4 #25 6 21 0 0.977 0.972 0.005 0.013 7.794 O7 #7 C7 #16 6 1 0 1.421 1.418 0.003 0.004 5.047 O7 #7 C11 #20 6 1 0 1.435 1.418 0.017 0.104 5.047 O8 #8 C12 #21 6 1 0 1.425 1.418 0.007 0.018 5.047 O8 #8 H5 #26 6 21 0 0.978 0.972 0.006 0.022 7.794 N1 #9 C6 #15 42 4 0 1.162 1.160 0.002 0.006 16.582 C1 #10 C2 #11 1 22 0 1.511 1.482 0.029 0.246 4.286 C1 #10 C5 #14 1 1 0 1.546 1.508 0.038 0.416 4.258 C1 #10 C6 #15 1 4 0 1.480 1.459 0.021 0.145 4.707 C2 #11 C3 #12 22 22 0 1.488 1.499 -0.011 0.038 3.969 C2 #11 H6 #27 22 5 0 1.079 1.082 -0.003 0.004 5.191 C3 #12 C4 #13 22 1 0 1.497 1.482 0.015 0.070 4.286 C3 #12 H7 #28 22 5 0 1.077 1.082 -0.005 0.009 5.191 C4 #13 C5 #14 1 1 0 1.538 1.508 0.030 0.256 4.258 C4 #13 H8 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #14 H9 #30 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #14 H10 #31 1 5 0 1.099 1.093 0.006 0.011 4.766 C7 #16 C8 #17 1 1 0 1.544 1.508 0.036 0.369 4.258 C7 #16 H11 #32 1 5 0 1.097 1.093 0.004 0.007 4.766 C8 #17 C9 #18 1 1 0 1.532 1.508 0.024 0.165 4.258 C8 #17 H12 #33 1 5 0 1.097 1.093 0.004 0.007 4.766 C9 #18 C10 #19 1 1 0 1.534 1.508 0.026 0.191 4.258 C9 #18 H13 #34 1 5 0 1.097 1.093 0.004 0.006 4.766 C10 #19 C11 #20 1 1 0 1.534 1.508 0.026 0.200 4.258 C10 #19 H14 #35 1 5 0 1.098 1.093 0.005 0.007 4.766 C11 #20 C12 #21 1 1 0 1.533 1.508 0.025 0.179 4.258 C11 #20 H15 #36 1 5 0 1.098 1.093 0.005 0.008 4.766 C12 #21 H16 #37 1 5 0 1.094 1.093 0.001 0.000 4.766 C12 #21 H17 #38 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 3.0443 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 C3 22 6 22 3 62.377 58.680 3.697 0.071 0.242 C4 O2 #2 H1 1 6 21 0 107.611 106.503 1.108 0.021 0.793 C1 O3 #3 C7 1 6 1 0 116.021 106.926 9.095 2.033 1.197 C8 O4 #4 H2 1 6 21 0 106.066 106.503 -0.437 0.003 0.793 C9 O5 #5 H3 1 6 21 0 105.383 106.503 -1.120 0.022 0.793 C10 O6 #6 H4 1 6 21 0 106.563 106.503 0.060 0.000 0.793 C7 O7 #7 C11 1 6 1 0 112.650 106.926 5.724 0.826 1.197 C12 O8 #8 H5 1 6 21 0 106.164 106.503 -0.339 0.002 0.793 O3 C1 #10 C2 6 1 22 0 114.896 108.913 5.983 0.968 1.287 O3 C1 #10 C5 6 1 1 0 107.934 108.133 -0.199 0.001 0.992 O3 C1 #10 C6 6 1 4 0 113.530 109.977 3.553 0.344 1.273 C2 C1 #10 C5 22 1 1 0 104.028 110.125 -6.097 0.850 1.001 C2 C1 #10 C6 22 1 4 0 105.366 102.556 2.810 0.199 1.174 C5 C1 #10 C6 1 1 4 0 110.686 110.265 0.421 0.004 1.006 O1 C2 #11 C1 6 22 1 0 116.251 113.545 2.706 0.186 1.179 O1 C2 #11 C3 6 22 22 3 58.652 60.711 -2.059 0.019 0.205 O1 C2 #11 H6 6 22 5 0 119.337 117.836 1.501 0.033 0.683 C1 C2 #11 C3 1 22 22 0 108.864 118.246 -9.382 1.791 0.871 C1 C2 #11 H6 1 22 5 0 118.414 111.788 6.626 0.554 0.604 C3 C2 #11 H6 22 22 5 0 121.171 117.875 3.296 0.136 0.583 O1 C3 #12 C2 6 22 22 3 58.972 60.711 -1.739 0.014 0.205 O1 C3 #12 C4 6 22 1 0 116.468 113.545 2.923 0.216 1.179 O1 C3 #12 H7 6 22 5 0 120.388 117.836 2.552 0.096 0.683 C2 C3 #12 C4 22 22 1 0 108.328 118.246 -9.918 2.008 0.871 C2 C3 #12 H7 22 22 5 0 122.124 117.875 4.249 0.224 0.583 C4 C3 #12 H7 1 22 5 0 117.214 111.788 5.426 0.375 0.604 O2 C4 #13 C3 6 1 22 0 110.547 108.913 1.634 0.075 1.287 O2 C4 #13 C5 6 1 1 0 111.070 108.133 2.937 0.184 0.992 O2 C4 #13 H8 6 1 5 0 108.961 108.577 0.384 0.003 0.781 C3 C4 #13 C5 22 1 1 0 105.029 110.125 -5.096 0.590 1.001 C3 C4 #13 H8 22 1 5 0 110.373 110.380 -0.007 0.000 0.618 C5 C4 #13 H8 1 1 5 0 110.828 110.549 0.279 0.001 0.636 C1 C5 #14 C4 1 1 1 0 105.017 109.608 -4.591 0.406 0.851 C1 C5 #14 H9 1 1 5 0 113.341 110.549 2.792 0.107 0.636 C1 C5 #14 H10 1 1 5 0 110.540 110.549 -0.009 0.000 0.636 C4 C5 #14 H9 1 1 5 0 111.670 110.549 1.121 0.017 0.636 C4 C5 #14 H10 1 1 5 0 110.301 110.549 -0.248 0.001 0.636 H9 C5 #14 H10 5 1 5 0 106.047 108.836 -2.789 0.090 0.516 N1 C6 #15 C1 42 4 1 0 178.566 180.000 -1.434 0.021 0.463 O3 C7 #16 O7 6 1 6 0 110.595 111.368 -0.773 0.015 1.156 O3 C7 #16 C8 6 1 1 0 106.720 108.133 -1.413 0.044 0.992 O3 C7 #16 H11 6 1 5 0 108.183 108.577 -0.394 0.003 0.781 O7 C7 #16 C8 6 1 1 0 111.711 108.133 3.578 0.271 0.992 O7 C7 #16 H11 6 1 5 0 110.143 108.577 1.566 0.042 0.781 C8 C7 #16 H11 1 1 5 0 109.369 110.549 -1.180 0.020 0.636 O4 C8 #17 C7 6 1 1 0 109.266 108.133 1.133 0.028 0.992 O4 C8 #17 C9 6 1 1 0 110.056 108.133 1.923 0.079 0.992 O4 C8 #17 H12 6 1 5 0 106.689 108.577 -1.888 0.062 0.781 C7 C8 #17 C9 1 1 1 0 110.789 109.608 1.181 0.026 0.851 C7 C8 #17 H12 1 1 5 0 110.488 110.549 -0.061 0.000 0.636 C9 C8 #17 H12 1 1 5 0 109.468 110.549 -1.081 0.016 0.636 O5 C9 #18 C8 6 1 1 0 110.317 108.133 2.184 0.102 0.992 O5 C9 #18 C10 6 1 1 0 108.321 108.133 0.188 0.001 0.992 O5 C9 #18 H13 6 1 5 0 105.927 108.577 -2.650 0.122 0.781 C8 C9 #18 C10 1 1 1 0 111.086 109.608 1.478 0.040 0.851 C8 C9 #18 H13 1 1 5 0 110.234 110.549 -0.315 0.001 0.636 C10 C9 #18 H13 1 1 5 0 110.814 110.549 0.265 0.001 0.636 O6 C10 #19 C9 6 1 1 0 108.356 108.133 0.223 0.001 0.992 O6 C10 #19 C11 6 1 1 0 111.676 108.133 3.543 0.266 0.992 O6 C10 #19 H14 6 1 5 0 107.635 108.577 -0.942 0.015 0.781 C9 C10 #19 C11 1 1 1 0 109.434 109.608 -0.174 0.001 0.851 C9 C10 #19 H14 1 1 5 0 108.291 110.549 -2.258 0.072 0.636 C11 C10 #19 H14 1 1 5 0 111.338 110.549 0.789 0.009 0.636 O7 C11 #20 C10 6 1 1 0 109.706 108.133 1.573 0.053 0.992 O7 C11 #20 C12 6 1 1 0 107.447 108.133 -0.686 0.010 0.992 O7 C11 #20 H15 6 1 5 0 109.231 108.577 0.654 0.007 0.781 C10 C11 #20 C12 1 1 1 0 112.323 109.608 2.715 0.135 0.851 C10 C11 #20 H15 1 1 5 0 110.556 110.549 0.007 0.000 0.636 C12 C11 #20 H15 1 1 5 0 107.474 110.549 -3.075 0.135 0.636 O8 C12 #21 C11 6 1 1 0 110.679 108.133 2.546 0.138 0.992 O8 C12 #21 H16 6 1 5 0 108.216 108.577 -0.361 0.002 0.781 O8 C12 #21 H17 6 1 5 0 107.542 108.577 -1.035 0.018 0.781 C11 C12 #21 H16 1 1 5 0 111.305 110.549 0.756 0.008 0.636 C11 C12 #21 H17 1 1 5 0 110.644 110.549 0.095 0.000 0.636 H16 C12 #21 H17 5 1 5 0 108.328 108.836 -0.508 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 14.2367 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 C3 22 6 22 5 62.377 3.697 0.006 0.016 0.300 C3 O1 #1 C2 22 6 22 5 62.377 3.697 0.001 0.002 0.300 C4 O2 #2 H1 1 6 21 0 107.611 1.108 -0.003 -0.002 0.256 H1 O2 #2 C4 21 6 1 0 107.611 1.108 0.003 0.001 0.143 C1 O3 #3 C7 1 6 1 0 116.021 9.095 0.016 0.110 0.309 C7 O3 #3 C1 1 6 1 0 116.021 9.095 0.016 0.111 0.309 C8 O4 #4 H2 1 6 21 0 106.066 -0.437 0.020 -0.006 0.256 H2 O4 #4 C8 21 6 1 0 106.066 -0.437 0.003 0.000 0.143 C9 O5 #5 H3 1 6 21 0 105.383 -1.120 0.019 -0.014 0.256 H3 O5 #5 C9 21 6 1 0 105.383 -1.120 0.005 -0.002 0.143 C10 O6 #6 H4 1 6 21 0 106.563 0.060 0.014 0.001 0.256 H4 O6 #6 C10 21 6 1 0 106.563 0.060 0.005 0.000 0.143 C7 O7 #7 C11 1 6 1 0 112.650 5.724 0.003 0.015 0.309 C11 O7 #7 C7 1 6 1 0 112.650 5.724 0.017 0.076 0.309 C12 O8 #8 H5 1 6 21 0 106.164 -0.339 0.007 -0.002 0.256 H5 O8 #8 C12 21 6 1 0 106.164 -0.339 0.006 -0.001 0.143 O3 C1 #10 C2 6 1 22 0 114.896 5.983 0.016 0.070 0.300 C2 C1 #10 O3 22 1 6 0 114.896 5.983 0.029 0.131 0.300 O3 C1 #10 C5 6 1 1 0 107.934 -0.199 0.016 -0.003 0.417 C5 C1 #10 O3 1 1 6 0 107.934 -0.199 0.038 -0.003 0.173 O3 C1 #10 C6 6 1 4 0 113.530 3.553 0.016 0.042 0.300 C6 C1 #10 O3 4 1 6 0 113.530 3.553 0.021 0.057 0.300 C2 C1 #10 C5 22 1 1 0 104.028 -6.097 0.029 -0.133 0.300 C5 C1 #10 C2 1 1 22 0 104.028 -6.097 0.038 -0.176 0.300 C2 C1 #10 C6 22 1 4 0 105.366 2.810 0.029 0.062 0.300 C6 C1 #10 C2 4 1 22 0 105.366 2.810 0.021 0.045 0.300 C5 C1 #10 C6 1 1 4 0 110.686 0.421 0.038 0.012 0.300 C6 C1 #10 C5 4 1 1 0 110.686 0.421 0.021 0.007 0.300 O1 C2 #11 C1 6 22 1 0 116.251 2.706 0.006 0.012 0.300 C1 C2 #11 O1 1 22 6 0 116.251 2.706 0.029 0.059 0.300 O1 C2 #11 C3 6 22 22 5 58.652 -2.059 0.006 -0.009 0.300 C3 C2 #11 O1 22 22 6 5 58.652 -2.059 -0.011 0.018 0.300 O1 C2 #11 H6 6 22 5 0 119.337 1.501 0.006 0.006 0.300 H6 C2 #11 O1 5 22 6 0 119.337 1.501 -0.003 -0.001 0.100 C1 C2 #11 C3 1 22 22 0 108.864 -9.382 0.029 -0.136 0.199 C3 C2 #11 C1 22 22 1 0 108.864 -9.382 -0.011 0.011 0.039 C1 C2 #11 H6 1 22 5 0 118.414 6.626 0.029 0.032 0.067 H6 C2 #11 C1 5 22 1 0 118.414 6.626 -0.003 -0.009 0.174 C3 C2 #11 H6 22 22 5 0 121.171 3.296 -0.011 -0.010 0.108 H6 C2 #11 C3 5 22 22 0 121.171 3.296 -0.003 -0.005 0.181 O1 C3 #12 C2 6 22 22 5 58.972 -1.739 0.001 -0.001 0.300 C2 C3 #12 O1 22 22 6 5 58.972 -1.739 -0.011 0.015 0.300 O1 C3 #12 C4 6 22 1 0 116.468 2.923 0.001 0.002 0.300 C4 C3 #12 O1 1 22 6 0 116.468 2.923 0.015 0.034 0.300 O1 C3 #12 H7 6 22 5 0 120.388 2.552 0.001 0.002 0.300 H7 C3 #12 O1 5 22 6 0 120.388 2.552 -0.005 -0.003 0.100 C2 C3 #12 C4 22 22 1 0 108.328 -9.918 -0.011 0.011 0.039 C4 C3 #12 C2 1 22 22 0 108.328 -9.918 0.015 -0.076 0.199 C2 C3 #12 H7 22 22 5 0 122.124 4.249 -0.011 -0.013 0.108 H7 C3 #12 C2 5 22 22 0 122.124 4.249 -0.005 -0.009 0.181 C4 C3 #12 H7 1 22 5 0 117.214 5.426 0.015 0.014 0.067 H7 C3 #12 C4 5 22 1 0 117.214 5.426 -0.005 -0.011 0.174 O2 C4 #13 C3 6 1 22 0 110.547 1.634 -0.003 -0.003 0.300 C3 C4 #13 O2 22 1 6 0 110.547 1.634 0.015 0.019 0.300 O2 C4 #13 C5 6 1 1 0 111.070 2.937 -0.003 -0.008 0.417 C5 C4 #13 O2 1 1 6 0 111.070 2.937 0.030 0.038 0.173 O2 C4 #13 H8 6 1 5 0 108.961 0.384 -0.003 -0.001 0.436 H8 C4 #13 O2 5 1 6 0 108.961 0.384 0.002 0.000 0.013 C3 C4 #13 C5 22 1 1 0 105.029 -5.096 0.015 -0.059 0.300 C5 C4 #13 C3 1 1 22 0 105.029 -5.096 0.030 -0.114 0.300 C3 C4 #13 H8 22 1 5 0 110.373 -0.007 0.015 0.000 0.267 H8 C4 #13 C3 5 1 22 0 110.373 -0.007 0.002 0.000 0.055 C5 C4 #13 H8 1 1 5 0 110.828 0.279 0.030 0.005 0.227 H8 C4 #13 C5 5 1 1 0 110.828 0.279 0.002 0.000 0.070 C1 C5 #14 C4 1 1 1 0 105.017 -4.591 0.038 -0.091 0.206 C4 C5 #14 C1 1 1 1 0 105.017 -4.591 0.030 -0.071 0.206 C1 C5 #14 H9 1 1 5 0 113.341 2.792 0.038 0.061 0.227 H9 C5 #14 C1 5 1 1 0 113.341 2.792 0.003 0.002 0.070 C1 C5 #14 H10 1 1 5 0 110.540 -0.009 0.038 0.000 0.227 H10 C5 #14 C1 5 1 1 0 110.540 -0.009 0.006 0.000 0.070 C4 C5 #14 H9 1 1 5 0 111.670 1.121 0.030 0.019 0.227 H9 C5 #14 C4 5 1 1 0 111.670 1.121 0.003 0.001 0.070 C4 C5 #14 H10 1 1 5 0 110.301 -0.248 0.030 -0.004 0.227 H10 C5 #14 C4 5 1 1 0 110.301 -0.248 0.006 0.000 0.070 H9 C5 #14 H10 5 1 5 0 106.047 -2.789 0.003 -0.003 0.115 H10 C5 #14 H9 5 1 5 0 106.047 -2.789 0.006 -0.005 0.115 O3 C7 #16 O7 6 1 6 0 110.595 -0.773 0.016 -0.010 0.320 O7 C7 #16 O3 6 1 6 0 110.595 -0.773 0.003 -0.002 0.320 O3 C7 #16 C8 6 1 1 0 106.720 -1.413 0.016 -0.023 0.417 C8 C7 #16 O3 1 1 6 0 106.720 -1.413 0.036 -0.022 0.173 O3 C7 #16 H11 6 1 5 0 108.183 -0.394 0.016 -0.007 0.436 H11 C7 #16 O3 5 1 6 0 108.183 -0.394 0.004 0.000 0.013 O7 C7 #16 C8 6 1 1 0 111.711 3.578 0.003 0.013 0.417 C8 C7 #16 O7 1 1 6 0 111.711 3.578 0.036 0.056 0.173 O7 C7 #16 H11 6 1 5 0 110.143 1.566 0.003 0.006 0.436 H11 C7 #16 O7 5 1 6 0 110.143 1.566 0.004 0.000 0.013 C8 C7 #16 H11 1 1 5 0 109.369 -1.180 0.036 -0.024 0.227 H11 C7 #16 C8 5 1 1 0 109.369 -1.180 0.004 -0.001 0.070 O4 C8 #17 C7 6 1 1 0 109.266 1.133 0.020 0.023 0.417 C7 C8 #17 O4 1 1 6 0 109.266 1.133 0.036 0.018 0.173 O4 C8 #17 C9 6 1 1 0 110.056 1.923 0.020 0.040 0.417 C9 C8 #17 O4 1 1 6 0 110.056 1.923 0.024 0.020 0.173 O4 C8 #17 H12 6 1 5 0 106.689 -1.888 0.020 -0.041 0.436 H12 C8 #17 O4 5 1 6 0 106.689 -1.888 0.004 0.000 0.013 C7 C8 #17 C9 1 1 1 0 110.789 1.181 0.036 0.022 0.206 C9 C8 #17 C7 1 1 1 0 110.789 1.181 0.024 0.015 0.206 C7 C8 #17 H12 1 1 5 0 110.488 -0.061 0.036 -0.001 0.227 H12 C8 #17 C7 5 1 1 0 110.488 -0.061 0.004 0.000 0.070 C9 C8 #17 H12 1 1 5 0 109.468 -1.081 0.024 -0.015 0.227 H12 C8 #17 C9 5 1 1 0 109.468 -1.081 0.004 -0.001 0.070 O5 C9 #18 C8 6 1 1 0 110.317 2.184 0.019 0.044 0.417 C8 C9 #18 O5 1 1 6 0 110.317 2.184 0.024 0.023 0.173 O5 C9 #18 C10 6 1 1 0 108.321 0.188 0.019 0.004 0.417 C10 C9 #18 O5 1 1 6 0 108.321 0.188 0.026 0.002 0.173 O5 C9 #18 H13 6 1 5 0 105.927 -2.650 0.019 -0.056 0.436 H13 C9 #18 O5 5 1 6 0 105.927 -2.650 0.004 0.000 0.013 C8 C9 #18 C10 1 1 1 0 111.086 1.478 0.024 0.018 0.206 C10 C9 #18 C8 1 1 1 0 111.086 1.478 0.026 0.020 0.206 C8 C9 #18 H13 1 1 5 0 110.234 -0.315 0.024 -0.004 0.227 H13 C9 #18 C8 5 1 1 0 110.234 -0.315 0.004 0.000 0.070 C10 C9 #18 H13 1 1 5 0 110.814 0.265 0.026 0.004 0.227 H13 C9 #18 C10 5 1 1 0 110.814 0.265 0.004 0.000 0.070 O6 C10 #19 C9 6 1 1 0 108.356 0.223 0.014 0.003 0.417 C9 C10 #19 O6 1 1 6 0 108.356 0.223 0.026 0.002 0.173 O6 C10 #19 C11 6 1 1 0 111.676 3.543 0.014 0.050 0.417 C11 C10 #19 O6 1 1 6 0 111.676 3.543 0.026 0.040 0.173 O6 C10 #19 H14 6 1 5 0 107.635 -0.942 0.014 -0.014 0.436 H14 C10 #19 O6 5 1 6 0 107.635 -0.942 0.005 0.000 0.013 C9 C10 #19 C11 1 1 1 0 109.434 -0.174 0.026 -0.002 0.206 C11 C10 #19 C9 1 1 1 0 109.434 -0.174 0.026 -0.002 0.206 C9 C10 #19 H14 1 1 5 0 108.291 -2.258 0.026 -0.033 0.227 H14 C10 #19 C9 5 1 1 0 108.291 -2.258 0.005 -0.002 0.070 C11 C10 #19 H14 1 1 5 0 111.338 0.789 0.026 0.012 0.227 H14 C10 #19 C11 5 1 1 0 111.338 0.789 0.005 0.001 0.070 O7 C11 #20 C10 6 1 1 0 109.706 1.573 0.017 0.028 0.417 C10 C11 #20 O7 1 1 6 0 109.706 1.573 0.026 0.018 0.173 O7 C11 #20 C12 6 1 1 0 107.447 -0.686 0.017 -0.012 0.417 C12 C11 #20 O7 1 1 6 0 107.447 -0.686 0.025 -0.007 0.173 O7 C11 #20 H15 6 1 5 0 109.231 0.654 0.017 0.012 0.436 H15 C11 #20 O7 5 1 6 0 109.231 0.654 0.005 0.000 0.013 C10 C11 #20 C12 1 1 1 0 112.323 2.715 0.026 0.037 0.206 C12 C11 #20 C10 1 1 1 0 112.323 2.715 0.025 0.035 0.206 C10 C11 #20 H15 1 1 5 0 110.556 0.007 0.026 0.000 0.227 H15 C11 #20 C10 5 1 1 0 110.556 0.007 0.005 0.000 0.070 C12 C11 #20 H15 1 1 5 0 107.474 -3.075 0.025 -0.043 0.227 H15 C11 #20 C12 5 1 1 0 107.474 -3.075 0.005 -0.003 0.070 O8 C12 #21 C11 6 1 1 0 110.679 2.546 0.007 0.019 0.417 C11 C12 #21 O8 1 1 6 0 110.679 2.546 0.025 0.027 0.173 O8 C12 #21 H16 6 1 5 0 108.216 -0.361 0.007 -0.003 0.436 H16 C12 #21 O8 5 1 6 0 108.216 -0.361 0.001 0.000 0.013 O8 C12 #21 H17 6 1 5 0 107.542 -1.035 0.007 -0.008 0.436 H17 C12 #21 O8 5 1 6 0 107.542 -1.035 0.002 0.000 0.013 C11 C12 #21 H16 1 1 5 0 111.305 0.756 0.025 0.011 0.227 H16 C12 #21 C11 5 1 1 0 111.305 0.756 0.001 0.000 0.070 C11 C12 #21 H17 1 1 5 0 110.644 0.095 0.025 0.001 0.227 H17 C12 #21 C11 5 1 1 0 110.644 0.095 0.002 0.000 0.070 H16 C12 #21 H17 5 1 5 0 108.328 -0.508 0.001 0.000 0.115 H17 C12 #21 H16 5 1 5 0 108.328 -0.508 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4170 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #11 C1 #10 O3 6 22 1 6 0 -71.429 0.021 0.000 0.000 0.236 O1 C2 #11 C1 #10 C5 6 22 1 1 0 46.337 0.029 0.000 0.000 0.236 O1 C2 #11 C1 #10 C6 6 22 1 4 0 162.840 0.045 0.000 0.000 0.236 O1 C2 #11 C3 #12 C4 6 22 22 1 0 -110.404 0.221 0.000 0.000 0.236 O1 C2 #11 C3 #12 H7 6 22 22 5 0 108.623 0.216 0.000 0.000 0.236 O1 C3 #12 C2 #11 C1 6 22 22 1 0 109.826 0.220 0.000 0.000 0.236 O1 C3 #12 C2 #11 H6 6 22 22 5 0 -107.578 0.212 0.000 0.000 0.236 O1 C3 #12 C4 #13 O2 6 22 1 6 0 74.460 0.032 0.000 0.000 0.236 O1 C3 #12 C4 #13 C5 6 22 1 1 0 -45.419 0.033 0.000 0.000 0.236 O1 C3 #12 C4 #13 H8 6 22 1 5 0 -164.919 0.035 0.000 0.000 0.236 O2 C4 #13 C3 #12 C2 6 1 22 22 0 138.250 0.186 0.000 0.000 0.236 O2 C4 #13 C3 #12 H7 6 1 22 5 0 -78.595 0.052 0.000 0.000 0.236 O2 C4 #13 C5 #14 C1 6 1 1 1 0 -148.320 0.693 -0.688 1.757 0.477 O2 C4 #13 C5 #14 H9 6 1 1 5 0 88.449 0.864 -0.654 1.072 0.279 O2 C4 #13 C5 #14 H10 6 1 1 5 0 -29.205 -0.212 -0.654 1.072 0.279 O3 C1 #10 C2 #11 C3 6 1 22 22 0 -135.038 0.201 0.000 0.000 0.236 O3 C1 #10 C2 #11 H6 6 1 22 5 0 81.184 0.065 0.000 0.000 0.236 O3 C1 #10 C5 #14 C4 6 1 1 1 0 150.611 0.610 -0.688 1.757 0.477 O3 C1 #10 C5 #14 H9 6 1 1 5 0 -87.237 0.846 -0.654 1.072 0.279 O3 C1 #10 C5 #14 H10 6 1 1 5 0 31.656 -0.183 -0.654 1.072 0.279 O3 C7 #16 O7 #7 C11 6 1 6 1 0 -178.561 0.001 0.229 -0.710 0.722 O3 C7 #16 C8 #17 O4 6 1 1 6 0 -65.684 1.469 0.408 1.397 0.961 O3 C7 #16 C8 #17 C9 6 1 1 1 0 172.898 0.041 -0.688 1.757 0.477 O3 C7 #16 C8 #17 H12 6 1 1 5 0 51.403 0.138 -0.654 1.072 0.279 O4 C8 #17 C7 #16 O7 6 1 1 6 0 173.323 0.049 0.408 1.397 0.961 O4 C8 #17 C7 #16 H11 6 1 1 5 0 51.122 0.132 -0.654 1.072 0.279 O4 C8 #17 C9 #18 O5 6 1 1 6 0 69.603 1.562 0.408 1.397 0.961 O4 C8 #17 C9 #18 C10 6 1 1 1 0 -170.264 0.076 -0.688 1.757 0.477 O4 C8 #17 C9 #18 H13 6 1 1 5 0 -47.034 0.055 -0.654 1.072 0.279 O5 C9 #18 C8 #17 C7 6 1 1 1 0 -169.446 0.089 -0.688 1.757 0.477 O5 C9 #18 C8 #17 H12 6 1 1 5 0 -47.353 0.061 -0.654 1.072 0.279 O5 C9 #18 C10 #19 O6 6 1 1 6 0 -63.705 1.426 0.408 1.397 0.961 O5 C9 #18 C10 #19 C11 6 1 1 1 0 174.307 0.026 -0.688 1.757 0.477 O5 C9 #18 C10 #19 H14 6 1 1 5 0 52.773 0.165 -0.654 1.072 0.279 O6 C10 #19 C9 #18 C8 6 1 1 1 0 174.985 0.020 -0.688 1.757 0.477 O6 C10 #19 C9 #18 H13 6 1 1 5 0 52.088 0.151 -0.654 1.072 0.279 O6 C10 #19 C11 #20 O7 6 1 1 6 0 -178.871 0.001 0.408 1.397 0.961 O6 C10 #19 C11 #20 C12 6 1 1 1 0 61.700 0.856 -0.688 1.757 0.477 O6 C10 #19 C11 #20 H15 6 1 1 5 0 -58.343 0.279 -0.654 1.072 0.279 O7 C7 #16 O3 #3 C1 6 1 6 1 0 -53.085 -0.247 0.229 -0.710 0.722 O7 C7 #16 C8 #17 C9 6 1 1 1 0 51.905 0.553 -0.688 1.757 0.477 O7 C7 #16 C8 #17 H12 6 1 1 5 0 -69.590 0.518 -0.654 1.072 0.279 O7 C11 #20 C10 #19 C9 6 1 1 1 0 -58.898 0.767 -0.688 1.757 0.477 O7 C11 #20 C10 #19 H14 6 1 1 5 0 60.780 0.330 -0.654 1.072 0.279 O7 C11 #20 C12 #21 O8 6 1 1 6 0 -62.823 1.408 0.408 1.397 0.961 O7 C11 #20 C12 #21 H16 6 1 1 5 0 176.791 0.005 -0.654 1.072 0.279 O7 C11 #20 C12 #21 H17 6 1 1 5 0 56.286 0.236 -0.654 1.072 0.279 O8 C12 #21 C11 #20 C10 6 1 1 1 0 57.916 0.736 -0.688 1.757 0.477 O8 C12 #21 C11 #20 H15 6 1 1 5 0 179.732 0.000 -0.654 1.072 0.279 C1 O3 #3 C7 #16 C8 1 6 1 1 0 -174.788 0.019 -0.681 0.755 0.755 C1 O3 #3 C7 #16 H11 1 6 1 5 0 67.621 0.689 0.571 0.319 0.570 C1 C2 #11 O1 #1 C3 1 22 6 22 0 -96.990 0.147 0.000 0.000 0.217 C1 C2 #11 C3 #12 C4 1 22 22 1 5 -0.579 0.236 0.000 0.000 0.236 C1 C2 #11 C3 #12 H7 1 22 22 5 0 -141.551 0.169 0.000 0.000 0.236 C1 C5 #14 C4 #13 C3 1 1 1 22 5 -28.789 0.800 0.200 -0.800 1.500 C1 C5 #14 C4 #13 H8 1 1 1 5 0 90.407 -0.178 0.639 -0.630 0.264 C2 O1 #1 C3 #12 C4 22 6 22 1 0 96.341 0.144 0.000 0.000 0.217 C2 O1 #1 C3 #12 H7 22 6 22 5 0 -111.508 0.206 0.000 0.000 0.217 C2 C1 #10 O3 #3 C7 22 1 6 1 0 -43.666 0.034 0.000 0.000 0.200 C2 C1 #10 C5 #14 C4 22 1 1 1 5 28.136 0.833 0.200 -0.800 1.500 C2 C1 #10 C5 #14 H9 22 1 1 5 0 150.288 0.148 0.000 0.000 0.300 C2 C1 #10 C5 #14 H10 22 1 1 5 0 -90.819 0.156 0.000 0.000 0.300 C2 C3 #12 C4 #13 C5 22 22 1 1 5 18.372 0.185 0.000 0.000 0.236 C2 C3 #12 C4 #13 H8 22 22 1 5 0 -101.129 0.183 0.000 0.000 0.236 C3 O1 #1 C2 #11 H6 22 6 22 5 0 110.663 0.204 0.000 0.000 0.217 C3 C2 #11 C1 #10 C5 22 22 1 1 5 -17.273 0.191 0.000 0.000 0.236 C3 C2 #11 C1 #10 C6 22 22 1 4 0 99.231 0.173 0.000 0.000 0.236 C3 C4 #13 O2 #2 H1 22 1 6 21 0 -47.103 0.022 0.000 0.000 0.200 C3 C4 #13 C5 #14 H9 22 1 1 5 0 -152.020 0.134 0.000 0.000 0.300 C3 C4 #13 C5 #14 H10 22 1 1 5 0 90.326 0.153 0.000 0.000 0.300 C4 C3 #12 C2 #11 H6 1 22 22 5 0 142.018 0.166 0.000 0.000 0.236 C4 C5 #14 C1 #10 C6 1 1 1 4 0 -84.587 0.108 0.000 0.000 0.300 C5 C1 #10 O3 #3 C7 1 1 6 1 0 -159.202 0.276 -0.681 0.755 0.755 C5 C1 #10 C2 #11 H6 1 1 22 5 0 -161.051 0.053 0.000 0.000 0.236 C5 C4 #13 O2 #2 H1 1 1 6 21 0 69.076 0.249 0.000 0.270 0.237 C5 C4 #13 C3 #12 H7 1 1 22 5 0 161.526 0.051 0.000 0.000 0.236 C6 C1 #10 O3 #3 C7 4 1 6 1 0 77.713 0.040 0.000 0.000 0.200 C6 C1 #10 C2 #11 H6 4 1 22 5 0 -44.547 0.037 0.000 0.000 0.236 C6 C1 #10 C5 #14 H9 4 1 1 5 0 37.564 0.092 0.000 0.000 0.300 C6 C1 #10 C5 #14 H10 4 1 1 5 0 156.458 0.100 0.000 0.000 0.300 C7 O7 #7 C11 #20 C10 1 6 1 1 0 63.450 0.118 -0.681 0.755 0.755 C7 O7 #7 C11 #20 C12 1 6 1 1 0 -174.173 0.023 -0.681 0.755 0.755 C7 O7 #7 C11 #20 H15 1 6 1 5 0 -57.878 0.668 0.571 0.319 0.570 C7 C8 #17 O4 #4 H2 1 1 6 21 0 64.883 0.225 0.000 0.270 0.237 C7 C8 #17 C9 #18 C10 1 1 1 1 0 -49.312 0.502 0.103 0.681 0.332 C7 C8 #17 C9 #18 H13 1 1 1 5 0 73.918 -0.140 0.639 -0.630 0.264 C8 C7 #16 O7 #7 C11 1 1 6 1 0 -59.847 0.053 -0.681 0.755 0.755 C8 C9 #18 O5 #5 H3 1 1 6 21 0 177.292 0.002 0.000 0.270 0.237 C8 C9 #18 C10 #19 C11 1 1 1 1 0 52.996 0.528 0.103 0.681 0.332 C8 C9 #18 C10 #19 H14 1 1 1 5 0 -68.537 -0.096 0.639 -0.630 0.264 C9 C8 #17 O4 #4 H2 1 1 6 21 0 -173.256 0.011 0.000 0.270 0.237 C9 C8 #17 C7 #16 H11 1 1 1 5 0 -70.295 -0.112 0.639 -0.630 0.264 C9 C10 #19 O6 #6 H4 1 1 6 21 0 156.336 0.123 0.000 0.270 0.237 C9 C10 #19 C11 #20 C12 1 1 1 1 0 -178.326 0.001 0.103 0.681 0.332 C9 C10 #19 C11 #20 H15 1 1 1 5 0 61.630 -0.016 0.639 -0.630 0.264 C10 C9 #18 O5 #5 H3 1 1 6 21 0 55.508 0.187 0.000 0.270 0.237 C10 C9 #18 C8 #17 H12 1 1 1 5 0 72.780 -0.132 0.639 -0.630 0.264 C10 C11 #20 C12 #21 H16 1 1 1 5 0 -62.470 -0.027 0.639 -0.630 0.264 C10 C11 #20 C12 #21 H17 1 1 1 5 0 177.025 0.000 0.639 -0.630 0.264 C11 O7 #7 C7 #16 H11 1 6 1 5 0 61.907 0.670 0.571 0.319 0.570 C11 C10 #19 O6 #6 H4 1 1 6 21 0 -83.059 0.342 0.000 0.270 0.237 C11 C10 #19 C9 #18 H13 1 1 1 5 0 -69.900 -0.109 0.639 -0.630 0.264 C11 C12 #21 O8 #8 H5 1 1 6 21 0 64.955 0.226 0.000 0.270 0.237 C12 C11 #20 C10 #19 H14 1 1 1 5 0 -58.649 0.027 0.639 -0.630 0.264 H1 O2 #2 C4 #13 H8 21 6 1 5 0 -168.562 0.025 0.596 -0.276 0.346 H2 O4 #4 C8 #17 H12 21 6 1 5 0 -54.580 0.294 0.596 -0.276 0.346 H3 O5 #5 C9 #18 H13 21 6 1 5 0 -63.422 0.213 0.596 -0.276 0.346 H4 O6 #6 C10 #19 H14 21 6 1 5 0 39.435 0.508 0.596 -0.276 0.346 H5 O8 #8 C12 #21 H16 21 6 1 5 0 -172.834 0.010 0.596 -0.276 0.346 H5 O8 #8 C12 #21 H17 21 6 1 5 0 -56.012 0.279 0.596 -0.276 0.346 H6 C2 #11 C3 #12 H7 5 22 22 5 0 1.045 0.236 0.000 0.000 0.236 H7 C3 #12 C4 #13 H8 5 22 1 5 0 42.025 0.049 0.000 0.000 0.236 H8 C4 #13 C5 #14 H9 5 1 1 5 0 -32.823 -0.012 0.284 -1.386 0.314 H8 C4 #13 C5 #14 H10 5 1 1 5 0 -150.478 -0.165 0.284 -1.386 0.314 H11 C7 #16 C8 #17 H12 5 1 1 5 0 168.210 -0.026 0.284 -1.386 0.314 H12 C8 #17 C9 #18 H13 5 1 1 5 0 -163.989 -0.048 0.284 -1.386 0.314 H13 C9 #18 C10 #19 H14 5 1 1 5 0 168.566 -0.024 0.284 -1.386 0.314 H14 C10 #19 C11 #20 H15 5 1 1 5 0 -178.692 0.000 0.284 -1.386 0.314 H15 C11 #20 C12 #21 H16 5 1 1 5 0 59.346 -0.811 0.284 -1.386 0.314 H15 C11 #20 C12 #21 H17 5 1 1 5 0 -61.159 -0.853 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 23.6535 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 95.752 21.649 62.732 -41.082 69.881 4.221 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.070 0.070 0.469 -0.398 16.066 3.558 0.076 O3 #3 O1 #1 3.139 0.015 0.360 -0.345 12.945 3.558 0.076 O4 #4 O3 #3 2.846 0.454 1.104 -0.650 32.745 3.558 0.076 O5 #5 O4 #4 2.957 0.215 0.723 -0.508 38.303 3.558 0.076 O6 #6 O5 #5 2.829 0.505 1.181 -0.676 40.007 3.558 0.076 O7 #7 O4 #4 3.690 -0.072 0.048 -0.120 25.356 3.558 0.076 O7 #7 O5 #5 4.152 -0.045 0.010 -0.055 30.093 3.558 0.076 O7 #7 O6 #6 3.698 -0.072 0.046 -0.118 25.303 3.558 0.076 O8 #8 O6 #6 3.517 -0.076 0.089 -0.165 43.049 3.558 0.076 O8 #8 O7 #7 2.840 0.471 1.129 -0.658 32.813 3.558 0.076 N1 #9 O3 #3 3.483 -0.052 0.175 -0.227 21.992 3.742 0.071 N1 #9 O7 #7 3.332 -0.002 0.301 -0.303 30.634 3.742 0.071 N1 #9 O8 #8 4.230 -0.049 0.014 -0.064 29.395 3.742 0.071 C1 #10 O2 #2 3.650 -0.065 0.103 -0.168 -26.321 3.771 0.068 C1 #10 O4 #4 4.205 -0.050 0.016 -0.066 -30.517 3.771 0.068 C1 #10 O7 #7 2.817 1.111 2.008 -0.896 -27.968 3.771 0.068 C2 #11 O2 #2 3.550 -0.051 0.158 -0.209 2.211 3.799 0.067 C2 #11 O7 #7 3.175 0.165 0.596 -0.431 2.710 3.799 0.067 C2 #11 N1 #9 3.363 0.094 0.484 -0.389 1.911 3.938 0.070 C3 #12 O3 #3 3.605 -0.059 0.130 -0.189 1.793 3.799 0.067 C3 #12 N1 #9 4.091 -0.066 0.043 -0.109 2.100 3.938 0.070 C4 #13 O3 #3 3.646 -0.065 0.104 -0.169 -14.152 3.771 0.068 C4 #13 N1 #9 3.975 -0.069 0.057 -0.126 -17.235 3.914 0.070 C5 #14 O1 #1 2.758 1.455 2.484 -1.028 0.000 3.771 0.068 C5 #14 O7 #7 4.321 -0.044 0.011 -0.055 0.000 3.771 0.068 C5 #14 N1 #9 3.499 -0.008 0.282 -0.290 0.000 3.914 0.070 C6 #15 O1 #1 3.697 -0.054 0.129 -0.183 -7.025 3.909 0.064 C6 #15 O7 #7 2.819 1.607 2.659 -1.052 -23.143 3.909 0.064 C6 #15 C3 #12 3.217 0.495 1.117 -0.622 -1.280 4.073 0.067 C6 #15 C4 #13 3.134 0.680 1.387 -0.707 10.474 4.053 0.067 C7 #16 O1 #1 3.550 -0.056 0.145 -0.201 -15.289 3.771 0.068 C7 #16 O5 #5 3.792 -0.068 0.063 -0.131 -24.688 3.771 0.068 C7 #16 O6 #6 4.194 -0.051 0.017 -0.068 -29.797 3.771 0.068 C7 #16 O8 #8 4.190 -0.051 0.017 -0.068 -29.826 3.771 0.068 C7 #16 N1 #9 4.000 -0.068 0.053 -0.121 -25.580 3.914 0.070 C7 #16 C2 #11 2.875 1.588 2.664 -1.076 -2.241 3.961 0.068 C7 #16 C3 #12 4.270 -0.057 0.026 -0.083 -2.023 3.961 0.068 C7 #16 C5 #14 3.717 -0.057 0.141 -0.198 0.000 3.938 0.068 C7 #16 C6 #15 3.130 0.693 1.407 -0.713 15.661 4.053 0.067 C8 #17 O6 #6 3.767 -0.068 0.069 -0.137 -12.425 3.771 0.068 C8 #17 C1 #10 3.732 -0.059 0.134 -0.193 10.604 3.938 0.068 C8 #17 C2 #11 4.353 -0.053 0.020 -0.073 -0.992 3.961 0.068 C8 #17 C6 #15 4.403 -0.055 0.023 -0.078 7.456 4.053 0.067 C9 #18 O3 #3 3.754 -0.068 0.072 -0.140 -10.267 3.771 0.068 C9 #18 O7 #7 2.879 0.829 1.608 -0.780 -13.331 3.771 0.068 C9 #18 O8 #8 4.337 -0.043 0.011 -0.054 -14.414 3.771 0.068 C10 #19 O3 #3 4.174 -0.052 0.018 -0.070 -12.326 3.771 0.068 C10 #19 O4 #4 3.784 -0.068 0.065 -0.133 -12.368 3.771 0.068 C10 #19 O8 #8 2.939 0.614 1.297 -0.683 -15.863 3.771 0.068 C10 #19 C7 #16 2.892 1.379 2.379 -0.999 13.274 3.938 0.068 C11 #20 O3 #3 3.640 -0.065 0.106 -0.171 -10.582 3.771 0.068 C11 #20 O4 #4 4.155 -0.053 0.019 -0.072 -15.035 3.771 0.068 C11 #20 O5 #5 3.757 -0.068 0.071 -0.139 -12.457 3.771 0.068 C11 #20 N1 #9 4.511 -0.044 0.011 -0.055 -11.358 3.914 0.070 C11 #20 C1 #10 4.180 -0.060 0.031 -0.092 12.639 3.938 0.068 C11 #20 C2 #11 4.239 -0.059 0.028 -0.087 -1.019 3.961 0.068 C11 #20 C6 #15 4.161 -0.065 0.048 -0.112 7.885 4.053 0.067 C11 #20 C8 #17 2.895 1.360 2.352 -0.992 6.630 3.938 0.068 C12 #21 O6 #6 2.998 0.448 1.050 -0.602 -15.557 3.771 0.068 C12 #21 N1 #9 4.465 -0.046 0.013 -0.059 -11.472 3.914 0.070 C12 #21 C6 #15 4.496 -0.050 0.017 -0.068 7.303 4.053 0.067 C12 #21 C7 #16 3.693 -0.054 0.152 -0.206 10.433 3.938 0.068 C12 #21 C8 #17 4.321 -0.053 0.020 -0.074 5.956 3.938 0.068 C12 #21 C9 #18 3.886 -0.068 0.080 -0.148 4.961 3.938 0.068 H1 #22 C2 #11 3.498 -0.029 0.015 -0.045 -1.759 3.299 0.033 H1 #22 C3 #12 2.461 0.548 0.985 -0.437 -1.865 3.299 0.033 H1 #22 C5 #14 2.663 0.147 0.401 -0.254 0.000 3.276 0.033 H2 #23 O3 #3 2.480 -0.019 0.018 -0.037 -29.406 2.469 0.019 H2 #23 C7 #16 2.599 0.225 0.522 -0.297 21.056 3.276 0.033 H2 #23 C9 #18 3.257 -0.033 0.036 -0.069 8.434 3.276 0.033 H3 #24 O6 #6 2.372 -0.018 0.031 -0.049 -37.298 2.469 0.019 H3 #24 C8 #17 3.258 -0.033 0.035 -0.068 8.431 3.276 0.033 H3 #24 C10 #19 2.490 0.431 0.822 -0.391 10.983 3.276 0.033 H4 #25 C9 #18 3.210 -0.033 0.043 -0.076 8.558 3.276 0.033 H4 #25 C11 #20 2.788 0.050 0.239 -0.189 9.830 3.276 0.033 H4 #25 C12 #21 2.829 0.029 0.201 -0.172 12.916 3.276 0.033 H5 #26 O7 #7 2.480 -0.019 0.018 -0.037 -29.404 2.469 0.019 H5 #26 C6 #15 3.657 -0.026 0.012 -0.038 12.794 3.384 0.032 H5 #26 C10 #19 3.264 -0.033 0.035 -0.068 11.221 3.276 0.033 H5 #26 C11 #20 2.610 0.211 0.500 -0.289 10.488 3.276 0.033 H6 #27 O3 #3 3.020 -0.015 0.118 -0.132 -4.543 3.325 0.035 H6 #27 O7 #7 2.846 0.044 0.239 -0.194 -6.422 3.325 0.035 H6 #27 N1 #9 3.359 -0.025 0.063 -0.087 -5.426 3.563 0.030 H6 #27 C4 #13 3.358 -0.021 0.067 -0.088 2.741 3.599 0.028 H6 #27 C5 #14 3.406 -0.024 0.056 -0.080 0.000 3.599 0.028 H6 #27 C6 #15 2.617 0.952 1.476 -0.524 3.335 3.763 0.025 H6 #27 C7 #16 2.946 0.109 0.315 -0.206 6.207 3.599 0.028 H6 #27 C11 #20 3.660 -0.028 0.023 -0.050 2.506 3.599 0.028 H7 #28 O2 #2 2.891 0.023 0.198 -0.176 -5.759 3.325 0.035 H7 #28 C1 #10 3.379 -0.023 0.062 -0.085 4.176 3.599 0.028 H7 #28 C5 #14 3.395 -0.024 0.059 -0.082 0.000 3.599 0.028 H7 #28 C6 #15 3.877 -0.024 0.017 -0.041 3.019 3.763 0.025 H7 #28 H6 #27 2.619 0.005 0.103 -0.098 0.933 2.970 0.022 H8 #29 O1 #1 3.404 -0.034 0.026 -0.061 0.000 3.325 0.035 H8 #29 N1 #9 3.674 -0.029 0.020 -0.049 0.000 3.563 0.030 H8 #29 C1 #10 2.953 0.104 0.307 -0.203 0.000 3.599 0.028 H8 #29 C2 #11 3.019 0.078 0.261 -0.183 0.000 3.633 0.027 H8 #29 C6 #15 3.122 0.073 0.242 -0.169 0.000 3.763 0.025 H8 #29 H1 #22 2.844 -0.021 0.017 -0.037 0.000 2.792 0.021 H8 #29 H7 #28 2.476 0.056 0.197 -0.141 0.000 2.970 0.022 H9 #30 O2 #2 2.953 0.001 0.154 -0.153 0.000 3.325 0.035 H9 #30 O3 #3 2.934 0.007 0.166 -0.160 0.000 3.325 0.035 H9 #30 N1 #9 3.418 -0.028 0.050 -0.078 0.000 3.563 0.030 H9 #30 C2 #11 3.352 -0.017 0.076 -0.093 0.000 3.633 0.027 H9 #30 C3 #12 3.341 -0.016 0.079 -0.095 0.000 3.633 0.027 H9 #30 C6 #15 2.643 0.853 1.344 -0.491 0.000 3.763 0.025 H9 #30 H8 #29 2.402 0.105 0.276 -0.171 0.000 2.970 0.022 H10 #31 O1 #1 2.808 0.066 0.278 -0.212 0.000 3.325 0.035 H10 #31 O2 #2 2.515 0.491 0.922 -0.431 0.000 3.325 0.035 H10 #31 O3 #3 2.482 0.583 1.051 -0.468 0.000 3.325 0.035 H10 #31 C2 #11 2.921 0.150 0.376 -0.226 0.000 3.633 0.027 H10 #31 C3 #12 2.914 0.156 0.385 -0.230 0.000 3.633 0.027 H10 #31 C6 #15 3.408 -0.009 0.086 -0.096 0.000 3.763 0.025 H10 #31 C7 #16 3.782 -0.026 0.015 -0.041 0.000 3.599 0.028 H10 #31 H1 #22 2.397 0.024 0.138 -0.114 0.000 2.792 0.021 H10 #31 H8 #29 3.045 -0.021 0.016 -0.037 0.000 2.970 0.022 H11 #32 O1 #1 2.964 -0.002 0.147 -0.149 0.000 3.325 0.035 H11 #32 O4 #4 2.613 0.282 0.619 -0.337 0.000 3.325 0.035 H11 #32 C1 #10 2.740 0.357 0.685 -0.328 0.000 3.599 0.028 H11 #32 C2 #11 2.611 0.723 1.187 -0.464 0.000 3.633 0.027 H11 #32 C6 #15 3.664 -0.025 0.035 -0.060 0.000 3.763 0.025 H11 #32 C9 #18 2.852 0.196 0.450 -0.254 0.000 3.599 0.028 H11 #32 C10 #19 3.335 -0.019 0.073 -0.092 0.000 3.599 0.028 H11 #32 C11 #20 2.658 0.533 0.933 -0.399 0.000 3.599 0.028 H11 #32 H2 #23 2.885 -0.020 0.014 -0.034 0.000 2.792 0.021 H11 #32 H6 #27 2.610 0.007 0.107 -0.100 0.000 2.970 0.022 H12 #33 O3 #3 2.581 0.341 0.706 -0.365 0.000 3.325 0.035 H12 #33 O5 #5 2.596 0.310 0.662 -0.351 0.000 3.325 0.035 H12 #33 O7 #7 2.806 0.067 0.280 -0.213 0.000 3.325 0.035 H12 #33 C10 #19 2.871 0.176 0.419 -0.244 0.000 3.599 0.028 H12 #33 C11 #20 3.402 -0.024 0.057 -0.081 0.000 3.599 0.028 H12 #33 H2 #23 2.221 0.138 0.325 -0.187 0.000 2.792 0.021 H12 #33 H11 #32 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H13 #34 O4 #4 2.602 0.301 0.647 -0.346 0.000 3.325 0.035 H13 #34 O6 #6 2.612 0.283 0.620 -0.338 0.000 3.325 0.035 H13 #34 O7 #7 3.380 -0.035 0.029 -0.063 0.000 3.325 0.035 H13 #34 C7 #16 2.893 0.154 0.385 -0.232 0.000 3.599 0.028 H13 #34 C11 #20 2.837 0.213 0.476 -0.263 0.000 3.599 0.028 H13 #34 H3 #24 2.258 0.103 0.271 -0.168 0.000 2.792 0.021 H13 #34 H11 #32 2.784 -0.017 0.049 -0.066 0.000 2.970 0.022 H13 #34 H12 #33 3.060 -0.021 0.015 -0.035 0.000 2.970 0.022 H14 #35 O5 #5 2.580 0.342 0.708 -0.366 0.000 3.325 0.035 H14 #35 O7 #7 2.714 0.145 0.408 -0.264 0.000 3.325 0.035 H14 #35 O8 #8 2.627 0.258 0.583 -0.325 0.000 3.325 0.035 H14 #35 C7 #16 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H14 #35 C8 #17 2.818 0.237 0.512 -0.274 0.000 3.599 0.028 H14 #35 C12 #21 2.807 0.252 0.534 -0.282 0.000 3.599 0.028 H14 #35 H3 #24 2.743 -0.021 0.026 -0.047 0.000 2.792 0.021 H14 #35 H4 #25 2.152 0.226 0.455 -0.229 0.000 2.792 0.021 H14 #35 H5 #26 2.884 -0.020 0.014 -0.034 0.000 2.792 0.021 H14 #35 H12 #33 2.725 -0.012 0.064 -0.076 0.000 2.970 0.022 H14 #35 H13 #34 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H15 #36 O6 #6 2.718 0.141 0.402 -0.262 0.000 3.325 0.035 H15 #36 O8 #8 3.356 -0.035 0.031 -0.066 0.000 3.325 0.035 H15 #36 C7 #16 2.616 0.646 1.088 -0.441 0.000 3.599 0.028 H15 #36 C8 #17 3.247 -0.008 0.101 -0.110 0.000 3.599 0.028 H15 #36 C9 #18 2.764 0.316 0.626 -0.311 0.000 3.599 0.028 H15 #36 H11 #32 2.419 0.092 0.256 -0.164 0.000 2.970 0.022 H15 #36 H13 #34 2.654 -0.002 0.087 -0.090 0.000 2.970 0.022 H15 #36 H14 #35 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022 H16 #37 O6 #6 2.724 0.134 0.392 -0.258 0.000 3.325 0.035 H16 #37 O7 #7 3.357 -0.035 0.031 -0.066 0.000 3.325 0.035 H16 #37 C10 #19 2.834 0.217 0.481 -0.265 0.000 3.599 0.028 H16 #37 H4 #25 2.389 0.027 0.143 -0.116 0.000 2.792 0.021 H16 #37 H5 #26 2.839 -0.021 0.017 -0.038 0.000 2.792 0.021 H16 #37 H15 #36 2.481 0.054 0.193 -0.139 0.000 2.970 0.022 H17 #38 O7 #7 2.624 0.263 0.591 -0.328 0.000 3.325 0.035 H17 #38 C10 #19 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H17 #38 H5 #26 2.233 0.126 0.306 -0.180 0.000 2.792 0.021 H17 #38 H15 #36 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(2',3'-DIDEOXY-BETA-D-GLYCERO-PENT-2-ENOFURANOSYL)THIAZOL 981051420 New Structure Name/Conformational Index: SIZWUT RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 14 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C1 #2 C5A N1 #3 N5B C2 #4 C5B C3 #5 C5A C4 #6 C=ON N2 #7 NC=O O1 #8 O=CN C5 #9 CR C6 #10 C=C C7 #11 C=C C8 #12 CR C9 #13 CR O2 #14 OR O3 #15 OR H1 #16 HC H2 #17 HNCO H3 #18 HNCO H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C1 #2 63 N1 #3 66 C2 #4 64 C3 #5 63 C4 #6 3 N2 #7 10 O1 #8 7 C5 #9 1 C6 #10 2 C7 #11 2 C8 #12 1 C9 #13 1 O2 #14 6 O3 #15 6 H1 #16 5 H2 #17 28 H3 #18 28 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N2 #7 0.000 O1 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 O2 #14 0.000 O3 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C1 #2 0.198 N1 #3 -0.565 C2 #4 0.141 C3 #5 -0.110 C4 #6 0.716 N2 #7 -0.800 O1 #8 -0.570 C5 #9 0.598 C6 #10 -0.288 C7 #11 -0.288 C8 #12 0.418 C9 #13 0.280 O2 #14 -0.560 O3 #15 -0.680 H1 #16 0.150 H2 #17 0.370 H3 #18 0.370 H4 #19 0.000 H5 #20 0.150 H6 #21 0.150 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 57.15656 Bond Stretching 2.22010 Angle Bending 9.84320 Out-of-Plane Bending -0.02925 Stretch-Bend -0.31763 Bond Torsion Rotatable Bonds 2.19888 Ring Bonds -0.91372 Total Torsion 1.28516 Nonbonded vdW Repulsion 23.89203 vdW Attraction -17.59411 Net vdW 6.29792 Electrostatic 37.85708 RMS gradient = 3.59E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 44 63 0 1.727 1.717 0.010 0.023 3.589 S1 #1 C3 #5 44 63 0 1.710 1.717 -0.007 0.014 3.589 C1 #2 N1 #3 63 66 0 1.322 1.313 0.009 0.044 8.326 C1 #2 C5 #9 63 1 0 1.510 1.471 0.039 0.453 4.481 N1 #3 C2 #4 66 64 0 1.400 1.369 0.031 0.289 4.456 C2 #4 C3 #5 64 63 0 1.381 1.377 0.004 0.009 7.118 C2 #4 C4 #6 64 3 1 1.463 1.431 0.032 0.362 5.288 C3 #5 H1 #16 63 5 0 1.081 1.080 0.001 0.001 5.531 C4 #6 N2 #7 3 10 0 1.365 1.369 -0.004 0.006 5.829 C4 #6 O1 #8 3 7 0 1.226 1.222 0.004 0.012 12.950 N2 #7 H2 #17 10 28 0 1.008 1.015 -0.007 0.023 6.663 N2 #7 H3 #18 10 28 0 1.013 1.015 -0.002 0.002 6.663 C5 #9 C6 #10 1 2 0 1.491 1.482 0.009 0.025 4.539 C5 #9 O2 #14 1 6 0 1.450 1.418 0.032 0.352 5.047 C5 #9 H4 #19 1 5 0 1.097 1.093 0.004 0.004 4.766 C6 #10 C7 #11 2 2 0 1.332 1.333 -0.001 0.000 9.505 C6 #10 H5 #20 2 5 0 1.080 1.083 -0.003 0.003 5.170 C7 #11 C8 #12 2 1 0 1.487 1.482 0.005 0.007 4.539 C7 #11 H6 #21 2 5 0 1.080 1.083 -0.003 0.003 5.170 C8 #12 C9 #13 1 1 0 1.532 1.508 0.024 0.164 4.258 C8 #12 O2 #14 1 6 0 1.451 1.418 0.033 0.363 5.047 C8 #12 H7 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #13 O3 #15 1 6 0 1.429 1.418 0.011 0.042 5.047 C9 #13 H8 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #13 H9 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 O3 #15 H10 #25 6 21 0 0.977 0.972 0.005 0.015 7.794 TOTAL BOND STRAIN ENERGY = 2.2201 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 63 44 63 0 90.012 88.495 1.517 0.098 1.962 S1 C1 #2 N1 44 63 66 0 114.864 114.516 0.348 0.002 0.854 S1 C1 #2 C5 44 63 1 0 121.110 122.101 -0.991 0.020 0.902 N1 C1 #2 C5 66 63 1 0 124.017 127.610 -3.593 0.251 0.865 C1 N1 #3 C2 63 66 64 0 110.248 103.779 6.469 1.056 1.206 N1 C2 #4 C3 66 64 63 0 114.489 111.621 2.868 0.183 1.038 N1 C2 #4 C4 66 64 3 1 121.578 121.821 -0.243 0.001 0.949 C3 C2 #4 C4 63 64 3 1 123.933 124.890 -0.957 0.017 0.828 S1 C3 #5 C2 44 63 64 0 110.382 108.480 1.902 0.067 0.853 S1 C3 #5 H1 44 63 5 0 121.724 126.141 -4.417 0.173 0.393 C2 C3 #5 H1 64 63 5 0 127.894 131.721 -3.827 0.190 0.577 C2 C4 #6 N2 64 3 10 1 113.769 113.233 0.536 0.007 1.098 C2 C4 #6 O1 64 3 7 1 124.292 124.133 0.159 0.001 1.071 N2 C4 #6 O1 10 3 7 0 121.938 127.152 -5.214 0.560 0.907 C4 N2 #7 H2 3 10 28 0 119.401 120.277 -0.876 0.010 0.575 C4 N2 #7 H3 3 10 28 0 119.365 120.277 -0.912 0.011 0.575 H2 N2 #7 H3 28 10 28 0 120.951 115.630 5.321 0.260 0.435 C1 C5 #9 C6 63 1 2 0 117.107 114.692 2.415 0.118 0.935 C1 C5 #9 O2 63 1 6 0 108.600 106.535 2.065 0.124 1.351 C1 C5 #9 H4 63 1 5 0 108.894 110.467 -1.573 0.034 0.621 C6 C5 #9 O2 2 1 6 0 105.184 108.699 -3.515 0.298 1.074 C6 C5 #9 H4 2 1 5 0 109.409 110.292 -0.883 0.011 0.632 O2 C5 #9 H4 6 1 5 0 107.184 108.577 -1.393 0.034 0.781 C5 C6 #10 C7 1 2 2 0 110.218 122.141 -11.923 2.269 0.672 C5 C6 #10 H5 1 2 5 0 123.980 120.108 3.872 0.143 0.446 C7 C6 #10 H5 2 2 5 0 125.792 121.004 4.788 0.260 0.535 C6 C7 #11 C8 2 2 1 0 109.901 122.141 -12.240 2.396 0.672 C6 C7 #11 H6 2 2 5 0 125.596 121.004 4.592 0.239 0.535 C8 C7 #11 H6 1 2 5 0 124.484 120.108 4.376 0.182 0.446 C7 C8 #12 C9 2 1 1 0 114.098 109.445 4.653 0.338 0.736 C7 C8 #12 O2 2 1 6 0 105.535 108.699 -3.164 0.241 1.074 C7 C8 #12 H7 2 1 5 0 111.100 110.292 0.808 0.009 0.632 C9 C8 #12 O2 1 1 6 0 108.301 108.133 0.168 0.001 0.992 C9 C8 #12 H7 1 1 5 0 110.294 110.549 -0.255 0.001 0.636 O2 C8 #12 H7 6 1 5 0 107.133 108.577 -1.444 0.036 0.781 C8 C9 #13 O3 1 1 6 0 110.029 108.133 1.896 0.077 0.992 C8 C9 #13 H8 1 1 5 0 111.213 110.549 0.664 0.006 0.636 C8 C9 #13 H9 1 1 5 0 111.477 110.549 0.928 0.012 0.636 O3 C9 #13 H8 6 1 5 0 108.119 108.577 -0.458 0.004 0.781 O3 C9 #13 H9 6 1 5 0 107.251 108.577 -1.326 0.030 0.781 H8 C9 #13 H9 5 1 5 0 108.610 108.836 -0.226 0.001 0.516 C5 O2 #14 C8 1 6 1 0 108.448 106.926 1.522 0.060 1.197 C9 O3 #15 H10 1 6 21 0 105.574 106.503 -0.929 0.015 0.793 TOTAL ANGLE STRAIN ENERGY = 9.8432 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 63 44 63 0 90.012 1.517 0.010 0.021 0.591 C3 S1 #1 C1 63 44 63 0 90.012 1.517 -0.007 -0.017 0.591 S1 C1 #2 N1 44 63 66 0 114.864 0.348 0.010 0.005 0.542 N1 C1 #2 S1 66 63 44 0 114.864 0.348 0.009 0.003 0.365 S1 C1 #2 C5 44 63 1 0 121.110 -0.991 0.010 -0.012 0.500 C5 C1 #2 S1 1 63 44 0 121.110 -0.991 0.039 -0.029 0.300 N1 C1 #2 C5 66 63 1 0 124.017 -3.593 0.009 -0.023 0.300 C5 C1 #2 N1 1 63 66 0 124.017 -3.593 0.039 -0.105 0.300 C1 N1 #3 C2 63 66 64 0 110.248 6.469 0.009 0.030 0.213 C2 N1 #3 C1 64 66 63 0 110.248 6.469 0.031 -0.087 -0.173 N1 C2 #4 C3 66 64 63 0 114.489 2.868 0.031 0.017 0.078 C3 C2 #4 N1 63 64 66 0 114.489 2.868 0.004 0.005 0.171 N1 C2 #4 C4 66 64 3 1 121.578 -0.243 0.031 -0.006 0.300 C4 C2 #4 N1 3 64 66 1 121.578 -0.243 0.032 -0.006 0.300 C3 C2 #4 C4 63 64 3 1 123.933 -0.957 0.004 -0.003 0.300 C4 C2 #4 C3 3 64 63 1 123.933 -0.957 0.032 -0.023 0.300 S1 C3 #5 C2 44 63 64 0 110.382 1.902 -0.007 -0.020 0.581 C2 C3 #5 S1 64 63 44 0 110.382 1.902 0.004 0.009 0.426 S1 C3 #5 H1 44 63 5 0 121.724 -4.417 -0.007 0.036 0.446 H1 C3 #5 S1 5 63 44 0 121.724 -4.417 0.001 0.000 -0.015 C2 C3 #5 H1 64 63 5 0 127.894 -3.827 0.004 -0.015 0.370 H1 C3 #5 C2 5 63 64 0 127.894 -3.827 0.001 -0.001 0.055 C2 C4 #6 N2 64 3 10 2 113.769 0.536 0.032 0.013 0.300 N2 C4 #6 C2 10 3 64 2 113.769 0.536 -0.004 -0.002 0.300 C2 C4 #6 O1 64 3 7 2 124.292 0.159 0.032 0.004 0.300 O1 C4 #6 C2 7 3 64 2 124.292 0.159 0.004 0.000 0.300 N2 C4 #6 O1 10 3 7 0 121.938 -5.214 -0.004 0.017 0.353 O1 C4 #6 N2 7 3 10 0 121.938 -5.214 0.004 -0.036 0.771 C4 N2 #7 H2 3 10 28 0 119.401 -0.876 -0.004 0.001 0.137 H2 N2 #7 C4 28 10 3 0 119.401 -0.876 -0.007 0.001 0.066 C4 N2 #7 H3 3 10 28 0 119.365 -0.912 -0.004 0.001 0.137 H3 N2 #7 C4 28 10 3 0 119.365 -0.912 -0.002 0.000 0.066 H2 N2 #7 H3 28 10 28 0 120.951 5.321 -0.007 -0.007 0.081 H3 N2 #7 H2 28 10 28 0 120.951 5.321 -0.002 -0.002 0.081 C1 C5 #9 C6 63 1 2 0 117.107 2.415 0.039 0.071 0.300 C6 C5 #9 C1 2 1 63 0 117.107 2.415 0.009 0.016 0.300 C1 C5 #9 O2 63 1 6 0 108.600 2.065 0.039 0.061 0.300 O2 C5 #9 C1 6 1 63 0 108.600 2.065 0.032 0.050 0.300 C1 C5 #9 H4 63 1 5 0 108.894 -1.573 0.039 -0.046 0.300 H4 C5 #9 C1 5 1 63 0 108.894 -1.573 0.004 -0.001 0.100 C6 C5 #9 O2 2 1 6 0 105.184 -3.515 0.009 -0.014 0.183 O2 C5 #9 C6 6 1 2 0 105.184 -3.515 0.032 -0.110 0.387 C6 C5 #9 H4 2 1 5 0 109.409 -0.883 0.009 -0.005 0.234 H4 C5 #9 C6 5 1 2 0 109.409 -0.883 0.004 -0.001 0.088 O2 C5 #9 H4 6 1 5 0 107.184 -1.393 0.032 -0.049 0.436 H4 C5 #9 O2 5 1 6 0 107.184 -1.393 0.004 0.000 0.013 C5 C6 #10 C7 1 2 2 0 110.218 -11.923 0.009 -0.053 0.203 C7 C6 #10 C5 2 2 1 0 110.218 -11.923 -0.001 0.005 0.207 C5 C6 #10 H5 1 2 5 0 123.980 3.872 0.009 0.018 0.215 H5 C6 #10 C5 5 2 1 0 123.980 3.872 -0.003 -0.004 0.128 C7 C6 #10 H5 2 2 5 0 125.792 4.788 -0.001 -0.002 0.207 H5 C6 #10 C7 5 2 2 0 125.792 4.788 -0.003 -0.006 0.157 C6 C7 #11 C8 2 2 1 0 109.901 -12.240 -0.001 0.005 0.207 C8 C7 #11 C6 1 2 2 0 109.901 -12.240 0.005 -0.028 0.203 C6 C7 #11 H6 2 2 5 0 125.596 4.592 -0.001 -0.002 0.207 H6 C7 #11 C6 5 2 2 0 125.596 4.592 -0.003 -0.005 0.157 C8 C7 #11 H6 1 2 5 0 124.484 4.376 0.005 0.011 0.215 H6 C7 #11 C8 5 2 1 0 124.484 4.376 -0.003 -0.004 0.128 C7 C8 #12 C9 2 1 1 0 114.098 4.653 0.005 0.010 0.197 C9 C8 #12 C7 1 1 2 0 114.098 4.653 0.024 0.038 0.136 C7 C8 #12 O2 2 1 6 0 105.535 -3.164 0.005 -0.007 0.183 O2 C8 #12 C7 6 1 2 0 105.535 -3.164 0.033 -0.100 0.387 C7 C8 #12 H7 2 1 5 0 111.100 0.808 0.005 0.002 0.234 H7 C8 #12 C7 5 1 2 0 111.100 0.808 0.003 0.000 0.088 C9 C8 #12 O2 1 1 6 0 108.301 0.168 0.024 0.002 0.173 O2 C8 #12 C9 6 1 1 0 108.301 0.168 0.033 0.006 0.417 C9 C8 #12 H7 1 1 5 0 110.294 -0.255 0.024 -0.003 0.227 H7 C8 #12 C9 5 1 1 0 110.294 -0.255 0.003 0.000 0.070 O2 C8 #12 H7 6 1 5 0 107.133 -1.444 0.033 -0.052 0.436 H7 C8 #12 O2 5 1 6 0 107.133 -1.444 0.003 0.000 0.013 C8 C9 #13 O3 1 1 6 0 110.029 1.896 0.024 0.020 0.173 O3 C9 #13 C8 6 1 1 0 110.029 1.896 0.011 0.022 0.417 C8 C9 #13 H8 1 1 5 0 111.213 0.664 0.024 0.009 0.227 H8 C9 #13 C8 5 1 1 0 111.213 0.664 0.001 0.000 0.070 C8 C9 #13 H9 1 1 5 0 111.477 0.928 0.024 0.013 0.227 H9 C9 #13 C8 5 1 1 0 111.477 0.928 0.002 0.000 0.070 O3 C9 #13 H8 6 1 5 0 108.119 -0.458 0.011 -0.005 0.436 H8 C9 #13 O3 5 1 6 0 108.119 -0.458 0.001 0.000 0.013 O3 C9 #13 H9 6 1 5 0 107.251 -1.326 0.011 -0.016 0.436 H9 C9 #13 O3 5 1 6 0 107.251 -1.326 0.002 0.000 0.013 H8 C9 #13 H9 5 1 5 0 108.610 -0.226 0.001 0.000 0.115 H9 C9 #13 H8 5 1 5 0 108.610 -0.226 0.002 0.000 0.115 C5 O2 #14 C8 1 6 1 0 108.448 1.522 0.032 0.038 0.309 C8 O2 #14 C5 1 6 1 0 108.448 1.522 0.033 0.039 0.309 C9 O3 #15 H10 1 6 21 0 105.574 -0.929 0.011 -0.006 0.256 H10 O3 #15 C9 21 6 1 0 105.574 -0.929 0.005 -0.002 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3176 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 N1 C5 #9 44 63 66 1 -0.934 0.001 0.050 S1 C1 C5 N1 #3 44 63 1 66 0.989 0.001 0.050 N1 C1 C5 S1 #1 66 63 1 44 -1.022 0.001 0.050 N1 C2 C3 C4 #6 66 64 63 3 0.000 0.000 0.040 N1 C2 C4 C3 #5 66 64 3 63 0.000 0.000 0.040 C3 C2 C4 N1 #3 63 64 3 66 0.000 0.000 0.040 S1 C3 C2 H1 #16 44 63 64 5 0.000 0.000 0.014 S1 C3 H1 C2 #4 44 63 5 64 0.000 0.000 0.014 C2 C3 H1 S1 #1 64 63 5 44 0.000 0.000 0.014 C2 C4 N2 O1 #8 64 3 10 7 -0.146 0.000 0.116 C2 C4 O1 N2 #7 64 3 7 10 0.161 0.000 0.116 N2 C4 O1 C2 #4 10 3 7 64 -0.157 0.000 0.116 C4 N2 H2 H3 #18 3 10 28 28 5.272 -0.012 -0.019 C4 N2 H3 H2 #17 3 10 28 28 -5.270 -0.012 -0.019 H2 N2 H3 C4 #6 28 10 28 3 5.355 -0.012 -0.019 C5 C6 C7 H5 #20 1 2 2 5 -0.938 0.000 0.013 C5 C6 H5 C7 #11 1 2 5 2 1.062 0.000 0.013 C7 C6 H5 C5 #9 2 2 5 1 -1.085 0.000 0.013 C6 C7 C8 H6 #21 2 2 1 5 -1.230 0.000 0.013 C6 C7 H6 C8 #12 2 2 5 1 1.422 0.001 0.013 C8 C7 H6 C6 #10 1 2 5 2 -1.403 0.001 0.013 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0293 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 N1 #3 C2 44 63 66 64 0 -0.789 0.001 0.000 7.000 0.000 S1 C1 #2 C5 #9 C6 44 63 1 2 0 -62.430 0.000 0.000 0.000 0.000 S1 C1 #2 C5 #9 O2 44 63 1 6 0 56.434 0.000 0.000 0.000 0.000 S1 C1 #2 C5 #9 H4 44 63 1 5 0 172.835 0.000 0.000 0.000 0.000 S1 C3 #5 C2 #4 N1 44 63 64 66 0 -0.061 0.000 0.000 7.000 0.000 S1 C3 #5 C2 #4 C4 44 63 64 3 0 179.926 0.000 0.000 7.000 0.000 C1 S1 #1 C3 #5 C2 63 44 63 64 0 -0.311 0.000 0.000 7.000 0.000 C1 S1 #1 C3 #5 H1 63 44 63 5 0 179.654 0.000 0.000 7.000 0.000 C1 N1 #3 C2 #4 C3 63 66 64 63 0 0.541 0.001 0.000 7.000 0.000 C1 N1 #3 C2 #4 C4 63 66 64 3 0 -179.445 0.001 0.000 7.000 0.000 C1 C5 #9 C6 #10 C7 63 1 2 2 0 125.687 -0.636 0.000 0.000 -0.650 C1 C5 #9 C6 #10 H5 63 1 2 5 0 -55.444 0.000 0.000 0.000 0.000 C1 C5 #9 O2 #14 C8 63 1 6 1 0 -134.320 0.173 0.000 0.000 0.200 N1 C1 #2 S1 #1 C3 66 63 44 63 0 0.657 0.001 0.000 7.000 0.000 N1 C1 #2 C5 #9 C6 66 63 1 2 0 116.376 0.000 0.000 0.000 0.000 N1 C1 #2 C5 #9 O2 66 63 1 6 0 -124.760 0.000 0.000 0.000 0.000 N1 C1 #2 C5 #9 H4 66 63 1 5 0 -8.359 0.000 0.000 0.000 0.000 N1 C2 #4 C3 #5 H1 66 64 63 5 0 179.977 0.000 0.000 7.000 0.000 N1 C2 #4 C4 #6 N2 66 64 3 10 1 0.353 0.000 0.000 2.500 0.000 N1 C2 #4 C4 #6 O1 66 64 3 7 1 -179.823 0.000 0.000 2.500 0.000 C2 N1 #3 C1 #2 C5 64 66 63 1 0 -179.662 0.000 0.000 7.000 0.000 C2 C4 #6 N2 #7 H2 64 3 10 28 2 176.951 0.017 0.000 6.000 0.000 C2 C4 #6 N2 #7 H3 64 3 10 28 2 3.002 0.016 0.000 6.000 0.000 C3 S1 #1 C1 #2 C5 63 44 63 1 0 179.566 0.000 0.000 7.000 0.000 C3 C2 #4 C4 #6 N2 63 64 3 10 1 -179.632 0.000 0.000 2.500 0.000 C3 C2 #4 C4 #6 O1 63 64 3 7 1 0.192 0.000 0.000 2.500 0.000 C4 C2 #4 C3 #5 H1 3 64 63 5 0 -0.037 0.000 0.000 7.000 0.000 O1 C4 #6 N2 #7 H2 7 3 10 28 0 -2.877 0.995 1.435 4.975 -0.454 O1 C4 #6 N2 #7 H3 7 3 10 28 0 -176.826 0.013 1.435 4.975 -0.454 C5 C6 #10 C7 #11 C8 1 2 2 1 5 0.142 0.000 0.000 12.000 0.000 C5 C6 #10 C7 #11 H6 1 2 2 5 0 178.629 0.007 0.000 12.000 0.000 C5 O2 #14 C8 #12 C7 1 6 1 2 5 8.311 0.377 0.000 -0.200 0.400 C5 O2 #14 C8 #12 C9 1 6 1 1 0 130.879 1.009 -0.681 0.755 0.755 C5 O2 #14 C8 #12 H7 1 6 1 5 0 -110.158 1.001 0.571 0.319 0.570 C6 C5 #9 O2 #14 C8 2 1 6 1 5 -8.199 0.378 0.000 -0.200 0.400 C6 C7 #11 C8 #12 C9 2 2 1 1 0 -124.019 -0.544 -0.494 0.274 -0.630 C6 C7 #11 C8 #12 O2 2 2 1 6 5 -5.244 -0.638 0.000 0.000 -0.650 C6 C7 #11 C8 #12 H7 2 2 1 5 0 110.541 -0.700 0.501 -0.410 -0.535 C7 C6 #10 C5 #9 O2 2 2 1 6 5 5.009 -0.639 0.000 0.000 -0.650 C7 C6 #10 C5 #9 H4 2 2 1 5 0 -109.837 -0.695 0.501 -0.410 -0.535 C7 C8 #12 C9 #13 O3 2 1 1 6 0 178.563 0.000 0.000 0.000 0.300 C7 C8 #12 C9 #13 H8 2 1 1 5 0 -61.664 -0.081 0.321 -0.411 0.144 C7 C8 #12 C9 #13 H9 2 1 1 5 0 59.707 -0.065 0.321 -0.411 0.144 C8 C7 #11 C6 #10 H5 1 2 2 5 0 -178.702 0.006 0.000 12.000 0.000 C8 C9 #13 O3 #15 H10 1 1 6 21 0 -49.463 0.174 0.000 0.270 0.237 C8 O2 #14 C5 #9 H4 1 6 1 5 0 108.182 1.002 0.571 0.319 0.570 C9 C8 #12 C7 #11 H6 1 1 2 5 0 57.473 0.059 0.075 0.000 0.358 O2 C5 #9 C6 #10 H5 6 1 2 5 0 -176.122 0.005 0.000 0.136 0.396 O2 C8 #12 C7 #11 H6 6 1 2 5 0 176.248 0.004 0.000 0.136 0.396 O2 C8 #12 C9 #13 O3 6 1 1 6 0 61.372 1.379 0.408 1.397 0.961 O2 C8 #12 C9 #13 H8 6 1 1 5 0 -178.855 0.001 -0.654 1.072 0.279 O2 C8 #12 C9 #13 H9 6 1 1 5 0 -57.484 0.261 -0.654 1.072 0.279 O3 C9 #13 C8 #12 H7 6 1 1 5 0 -55.573 0.221 -0.654 1.072 0.279 H4 C5 #9 C6 #10 H5 5 1 2 5 0 69.031 -0.542 -0.523 -0.228 0.208 H5 C6 #10 C7 #11 H6 5 2 2 5 0 -0.214 0.000 0.000 12.000 0.000 H6 C7 #11 C8 #12 H7 5 2 1 5 0 -67.967 -0.547 -0.523 -0.228 0.208 H7 C8 #12 C9 #13 H8 5 1 1 5 0 64.200 -0.916 0.284 -1.386 0.314 H7 C8 #12 C9 #13 H9 5 1 1 5 0 -174.429 -0.006 0.284 -1.386 0.314 H8 C9 #13 O3 #15 H10 5 1 6 21 0 -171.097 0.015 0.596 -0.276 0.346 H9 C9 #13 O3 #15 H10 5 1 6 21 0 71.953 0.174 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 1.2852 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 46.354 6.298 23.892 -17.594 37.857 2.199 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #6 S1 #1 3.967 -0.110 0.265 -0.375 -3.552 4.198 0.129 C4 #6 C1 #2 3.614 0.013 0.315 -0.302 9.641 4.095 0.067 N2 #7 S1 #1 4.873 -0.076 0.016 -0.092 4.317 4.162 0.130 N2 #7 C1 #2 4.054 -0.068 0.068 -0.136 -12.822 4.055 0.068 N2 #7 N1 #3 2.747 1.560 2.645 -1.085 40.272 3.767 0.070 N2 #7 C3 #5 3.673 -0.025 0.234 -0.259 5.887 4.055 0.068 O1 #8 S1 #1 4.594 -0.076 0.021 -0.097 3.260 4.040 0.113 O1 #8 N1 #3 3.632 -0.072 0.057 -0.129 21.793 3.559 0.074 O1 #8 C3 #5 2.927 0.989 1.789 -0.800 5.245 3.916 0.061 C5 #9 C2 #4 3.689 -0.024 0.231 -0.255 5.627 4.075 0.067 C5 #9 C3 #5 3.911 -0.062 0.112 -0.174 -4.137 4.075 0.067 C6 #10 S1 #1 3.409 0.874 2.054 -1.180 1.660 4.286 0.134 C6 #10 N1 #3 3.582 -0.023 0.217 -0.240 11.172 3.955 0.063 C6 #10 C2 #4 4.649 -0.051 0.018 -0.069 -2.876 4.193 0.068 C6 #10 C3 #5 4.692 -0.049 0.016 -0.065 2.220 4.193 0.068 C7 #11 S1 #1 4.016 -0.106 0.303 -0.409 1.883 4.286 0.134 C7 #11 C1 #2 3.506 0.165 0.598 -0.434 -3.998 4.193 0.068 C8 #12 S1 #1 3.989 -0.116 0.231 -0.348 -2.750 4.180 0.128 C8 #12 C1 #2 3.523 0.057 0.400 -0.343 5.775 4.075 0.067 C9 #13 S1 #1 4.134 -0.128 0.148 -0.275 -1.778 4.180 0.128 C9 #13 C1 #2 4.276 -0.061 0.036 -0.097 4.258 4.075 0.067 C9 #13 C5 #9 3.513 -0.005 0.281 -0.285 11.708 3.938 0.068 C9 #13 C6 #10 3.474 0.095 0.471 -0.376 -5.704 4.075 0.067 O2 #14 S1 #1 3.167 1.030 2.191 -1.161 3.468 4.057 0.117 O2 #14 N1 #3 3.487 -0.072 0.107 -0.179 22.290 3.590 0.074 O2 #14 C2 #4 4.501 -0.041 0.011 -0.052 -5.770 3.936 0.063 O2 #14 C3 #5 4.484 -0.042 0.011 -0.053 4.512 3.936 0.063 O3 #15 S1 #1 4.736 -0.069 0.015 -0.084 3.775 4.057 0.117 O3 #15 C5 #9 4.217 -0.049 0.016 -0.065 -31.653 3.771 0.068 O3 #15 C7 #11 3.767 -0.058 0.109 -0.167 12.786 3.936 0.063 O3 #15 O2 #14 2.839 0.474 1.134 -0.660 32.826 3.558 0.076 H1 #16 C1 #2 3.492 -0.015 0.069 -0.084 2.089 3.793 0.025 H1 #16 N1 #3 3.380 -0.034 0.032 -0.066 -6.158 3.368 0.034 H1 #16 C4 #6 2.885 0.185 0.431 -0.245 9.114 3.633 0.027 H1 #16 O1 #8 2.836 0.031 0.217 -0.187 -9.839 3.280 0.036 H2 #17 C2 #4 3.304 -0.030 0.046 -0.076 3.880 3.403 0.031 H2 #17 O1 #8 2.514 -0.018 0.013 -0.032 -20.484 2.443 0.019 H3 #18 C1 #2 3.616 -0.028 0.014 -0.042 6.640 3.403 0.031 H3 #18 N1 #3 2.309 -0.012 0.048 -0.060 -29.441 2.494 0.018 H3 #18 C2 #4 2.494 0.653 1.121 -0.467 5.114 3.403 0.031 H4 #19 S1 #1 3.729 -0.039 0.086 -0.125 0.000 3.929 0.044 H4 #19 N1 #3 2.610 0.332 0.683 -0.351 0.000 3.368 0.034 H4 #19 C2 #4 3.976 -0.023 0.013 -0.036 0.000 3.793 0.025 H4 #19 C7 #11 2.979 0.198 0.434 -0.236 0.000 3.793 0.025 H4 #19 C8 #12 2.980 0.086 0.277 -0.192 0.000 3.599 0.028 H5 #20 S1 #1 3.824 -0.043 0.063 -0.106 -1.029 3.929 0.044 H5 #20 C1 #2 2.997 0.179 0.406 -0.226 2.428 3.793 0.025 H5 #20 C8 #12 3.357 -0.021 0.067 -0.088 4.585 3.599 0.028 H5 #20 O2 #14 3.374 -0.035 0.029 -0.064 -6.110 3.325 0.035 H5 #20 H4 #19 2.693 -0.008 0.073 -0.082 0.000 2.970 0.022 H6 #21 C5 #9 3.364 -0.022 0.066 -0.087 6.545 3.599 0.028 H6 #21 C9 #13 2.971 0.091 0.287 -0.195 3.462 3.599 0.028 H6 #21 O2 #14 3.379 -0.035 0.029 -0.064 -6.102 3.325 0.035 H6 #21 H5 #20 2.593 0.011 0.116 -0.104 2.120 2.970 0.022 H7 #22 C5 #9 2.994 0.077 0.263 -0.186 0.000 3.599 0.028 H7 #22 C6 #10 2.994 0.183 0.411 -0.228 0.000 3.793 0.025 H7 #22 O3 #15 2.658 0.213 0.515 -0.302 0.000 3.325 0.035 H7 #22 H6 #21 2.714 -0.011 0.067 -0.078 0.000 2.970 0.022 H8 #23 C6 #10 4.005 -0.022 0.012 -0.034 0.000 3.793 0.025 H8 #23 C7 #11 2.827 0.415 0.744 -0.329 0.000 3.793 0.025 H8 #23 O2 #14 3.380 -0.035 0.029 -0.063 0.000 3.325 0.035 H8 #23 H6 #21 2.860 -0.020 0.035 -0.055 0.000 2.970 0.022 H8 #23 H7 #22 2.551 0.024 0.140 -0.116 0.000 2.970 0.022 H9 #24 S1 #1 3.388 0.042 0.276 -0.234 0.000 3.929 0.044 H9 #24 C1 #2 3.932 -0.023 0.015 -0.039 0.000 3.793 0.025 H9 #24 C5 #9 3.531 -0.028 0.036 -0.064 0.000 3.599 0.028 H9 #24 C6 #10 3.505 -0.016 0.066 -0.082 0.000 3.793 0.025 H9 #24 C7 #11 2.817 0.435 0.772 -0.337 0.000 3.793 0.025 H9 #24 O2 #14 2.670 0.196 0.489 -0.293 0.000 3.325 0.035 H9 #24 H7 #22 3.087 -0.020 0.013 -0.034 0.000 2.970 0.022 H10 #25 C8 #12 2.471 0.477 0.888 -0.411 16.526 3.276 0.033 H10 #25 O2 #14 2.347 -0.017 0.036 -0.053 -31.037 2.469 0.019 H10 #25 H7 #22 2.756 -0.021 0.025 -0.046 0.000 2.792 0.021 H10 #25 H8 #23 2.834 -0.021 0.017 -0.038 0.000 2.792 0.021 H10 #25 H9 #24 2.331 0.053 0.190 -0.137 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-(5-METHYL-3-ISOXAZOLYL)-SULFANILAMIDE (FORM II, DRUG) SUL 981051420 New Structure Name/Conformational Index: SLFNMB04 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB N1 #7 NC=C S1 #8 SO2N O1 #9 O2S O2 #10 O2S N2 #11 NSO2 C7 #12 C5B C8 #13 C5B C9 #14 C5A O3 #15 OFUR N3 #16 N5A C10 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HNCC H6 #23 HNCC H7 #24 HNSO H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 N1 #7 40 S1 #8 18 O1 #9 32 O2 #10 32 N2 #11 43 C7 #12 64 C8 #13 64 C9 #14 63 O3 #15 59 N3 #16 65 C10 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 28 H6 #23 28 H7 #24 28 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 S1 #8 0.000 O1 #9 0.000 O2 #10 0.000 N2 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 O3 #15 0.000 N3 #16 0.000 C10 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.100 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.009 C5 #5 -0.150 C6 #6 -0.150 N1 #7 -0.900 S1 #8 1.447 O1 #9 -0.650 O2 #10 -0.650 N2 #11 -0.703 C7 #12 0.434 C8 #13 -0.150 C9 #14 -0.040 O3 #15 -0.019 N3 #16 -0.410 C10 #17 0.180 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.400 H6 #23 0.400 H7 #24 0.420 H8 #25 0.150 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -75.26357 Bond Stretching 2.18400 Angle Bending 7.11392 Out-of-Plane Bending 0.76335 Stretch-Bend -0.74422 Bond Torsion Rotatable Bonds -0.45095 Ring Bonds 0.59891 Total Torsion 0.14795 Nonbonded vdW Repulsion 42.65773 vdW Attraction -25.38133 Net vdW 17.27640 Electrostatic -102.00498 RMS gradient = 2.83E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.399 1.374 0.025 0.234 5.573 C1 #1 C6 #6 37 37 0 1.399 1.374 0.025 0.235 5.573 C1 #1 N1 #7 37 40 0 1.398 1.398 0.000 0.000 6.168 C2 #2 C3 #3 37 37 0 1.397 1.374 0.023 0.206 5.573 C2 #2 H1 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C3 #3 C4 #4 37 37 0 1.397 1.374 0.023 0.195 5.573 C3 #3 H2 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C4 #4 C5 #5 37 37 0 1.396 1.374 0.022 0.180 5.573 C4 #4 S1 #8 37 18 0 1.777 1.770 0.007 0.012 3.281 C5 #5 C6 #6 37 37 0 1.398 1.374 0.024 0.212 5.573 C5 #5 H3 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #6 H4 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 N1 #7 H5 #22 40 28 0 1.015 1.018 -0.003 0.004 6.576 N1 #7 H6 #23 40 28 0 1.015 1.018 -0.003 0.004 6.576 S1 #8 O1 #9 18 32 0 1.447 1.450 -0.003 0.005 10.748 S1 #8 O2 #10 18 32 0 1.448 1.450 -0.002 0.005 10.748 S1 #8 N2 #11 18 43 0 1.661 1.710 -0.049 0.638 3.301 N2 #11 C7 #12 43 64 0 1.381 1.399 -0.018 0.129 5.389 N2 #11 H7 #24 43 28 0 1.016 1.028 -0.012 0.064 6.265 C7 #12 C8 #13 64 64 0 1.409 1.418 -0.009 0.026 4.313 C7 #12 N3 #16 64 65 0 1.335 1.335 0.000 0.000 8.258 C8 #13 C9 #14 64 63 0 1.373 1.377 -0.004 0.008 7.118 C8 #13 H8 #25 64 5 0 1.079 1.080 -0.001 0.000 5.506 C9 #14 O3 #15 63 59 0 1.359 1.360 -0.001 0.000 5.787 C9 #14 C10 #17 63 1 0 1.473 1.471 0.002 0.001 4.481 O3 #15 N3 #16 59 65 0 1.383 1.388 -0.005 0.007 4.756 C10 #17 H9 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #17 H10 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #17 H11 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.1840 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.818 119.977 -1.159 0.020 0.669 C2 C1 #1 N1 37 37 40 0 120.141 121.633 -1.492 0.052 1.045 C6 C1 #1 N1 37 37 40 0 120.151 121.633 -1.482 0.051 1.045 C1 C2 #2 C3 37 37 37 0 120.806 119.977 0.829 0.010 0.669 C1 C2 #2 H1 37 37 5 0 120.118 120.571 -0.453 0.003 0.563 C3 C2 #2 H1 37 37 5 0 119.075 120.571 -1.496 0.028 0.563 C2 C3 #3 C4 37 37 37 0 119.422 119.977 -0.555 0.005 0.669 C2 C3 #3 H2 37 37 5 0 119.664 120.571 -0.907 0.010 0.563 C4 C3 #3 H2 37 37 5 0 120.904 120.571 0.333 0.001 0.563 C3 C4 #4 C5 37 37 37 0 120.503 119.977 0.526 0.004 0.669 C3 C4 #4 S1 37 37 18 0 119.207 113.991 5.216 0.591 1.029 C5 C4 #4 S1 37 37 18 0 120.257 113.991 6.266 0.847 1.029 C4 C5 #5 C6 37 37 37 0 119.392 119.977 -0.585 0.005 0.669 C4 C5 #5 H3 37 37 5 0 121.081 120.571 0.510 0.003 0.563 C6 C5 #5 H3 37 37 5 0 119.515 120.571 -1.056 0.014 0.563 C1 C6 #6 C5 37 37 37 0 120.842 119.977 0.865 0.011 0.669 C1 C6 #6 H4 37 37 5 0 120.097 120.571 -0.474 0.003 0.563 C5 C6 #6 H4 37 37 5 0 119.060 120.571 -1.511 0.028 0.563 C1 N1 #7 H5 37 40 28 0 114.230 110.288 3.942 0.219 0.662 C1 N1 #7 H6 37 40 28 0 114.298 110.288 4.010 0.227 0.662 H5 N1 #7 H6 28 40 28 0 112.333 109.160 3.173 0.121 0.560 C4 S1 #8 O1 37 18 32 0 107.013 105.280 1.733 0.097 1.497 C4 S1 #8 O2 37 18 32 0 108.310 105.280 3.030 0.295 1.497 C4 S1 #8 N2 37 18 43 0 102.665 99.200 3.465 0.364 1.416 O1 S1 #8 O2 32 18 32 0 121.352 120.924 0.428 0.006 1.569 O1 S1 #8 N2 32 18 43 0 106.856 108.548 -1.692 0.100 1.569 O2 S1 #8 N2 32 18 43 0 109.074 108.548 0.526 0.009 1.569 S1 N2 #11 C7 18 43 64 0 125.938 116.279 9.659 2.113 1.108 S1 N2 #11 H7 18 43 28 0 116.041 116.881 -0.840 0.010 0.628 C7 N2 #11 H7 64 43 28 0 117.256 115.293 1.963 0.055 0.658 N2 C7 #12 C8 43 64 64 0 129.401 124.876 4.525 0.390 0.898 N2 C7 #12 N3 43 64 65 0 119.290 123.706 -4.416 0.451 1.024 C8 C7 #12 N3 64 64 65 0 111.307 113.570 -2.263 0.104 0.916 C7 C8 #13 C9 64 64 63 0 104.384 108.239 -3.855 0.290 0.866 C7 C8 #13 H8 64 64 5 0 129.084 127.405 1.679 0.033 0.546 C9 C8 #13 H8 63 64 5 0 126.523 126.170 0.353 0.001 0.501 C8 C9 #14 O3 64 63 59 0 109.124 110.108 -0.984 0.022 1.035 C8 C9 #14 C10 64 63 1 0 134.412 131.378 3.034 0.146 0.737 O3 C9 #14 C10 59 63 1 0 116.463 115.253 1.210 0.037 1.175 C9 O3 #15 N3 63 59 65 0 109.298 107.755 1.543 0.090 1.750 C7 N3 #16 O3 64 65 59 0 105.885 103.452 2.433 0.228 1.788 C9 C10 #17 H9 63 1 5 0 110.531 110.467 0.064 0.000 0.621 C9 C10 #17 H10 63 1 5 0 111.026 110.467 0.559 0.004 0.621 C9 C10 #17 H11 63 1 5 0 110.529 110.467 0.062 0.000 0.621 H9 C10 #17 H10 5 1 5 0 108.131 108.836 -0.705 0.006 0.516 H9 C10 #17 H11 5 1 5 0 108.422 108.836 -0.414 0.002 0.516 H10 C10 #17 H11 5 1 5 0 108.107 108.836 -0.729 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 7.1139 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 118.818 -1.159 0.025 0.030 -0.411 C6 C1 #1 C2 37 37 37 0 118.818 -1.159 0.025 0.030 -0.411 C2 C1 #1 N1 37 37 40 0 120.141 -1.492 0.025 -0.040 0.429 N1 C1 #1 C2 40 37 37 0 120.141 -1.492 0.000 -0.001 0.901 C6 C1 #1 N1 37 37 40 0 120.151 -1.482 0.025 -0.040 0.429 N1 C1 #1 C6 40 37 37 0 120.151 -1.482 0.000 -0.001 0.901 C1 C2 #2 C3 37 37 37 0 120.806 0.829 0.025 -0.021 -0.411 C3 C2 #2 C1 37 37 37 0 120.806 0.829 0.023 -0.020 -0.411 C1 C2 #2 H1 37 37 5 0 120.118 -0.453 0.025 -0.007 0.250 H1 C2 #2 C1 5 37 37 0 120.118 -0.453 0.003 -0.001 0.279 C3 C2 #2 H1 37 37 5 0 119.075 -1.496 0.023 -0.022 0.250 H1 C2 #2 C3 5 37 37 0 119.075 -1.496 0.003 -0.004 0.279 C2 C3 #3 C4 37 37 37 0 119.422 -0.555 0.023 0.013 -0.411 C4 C3 #3 C2 37 37 37 0 119.422 -0.555 0.023 0.013 -0.411 C2 C3 #3 H2 37 37 5 0 119.664 -0.907 0.023 -0.013 0.250 H2 C3 #3 C2 5 37 37 0 119.664 -0.907 0.003 -0.002 0.279 C4 C3 #3 H2 37 37 5 0 120.904 0.333 0.023 0.005 0.250 H2 C3 #3 C4 5 37 37 0 120.904 0.333 0.003 0.001 0.279 C3 C4 #4 C5 37 37 37 0 120.503 0.526 0.023 -0.012 -0.411 C5 C4 #4 C3 37 37 37 0 120.503 0.526 0.022 -0.012 -0.411 C3 C4 #4 S1 37 37 18 0 119.207 5.216 0.023 0.089 0.300 S1 C4 #4 C3 18 37 37 0 119.207 5.216 0.007 0.047 0.500 C5 C4 #4 S1 37 37 18 0 120.257 6.266 0.022 0.102 0.300 S1 C4 #4 C5 18 37 37 0 120.257 6.266 0.007 0.056 0.500 C4 C5 #5 C6 37 37 37 0 119.392 -0.585 0.022 0.013 -0.411 C6 C5 #5 C4 37 37 37 0 119.392 -0.585 0.024 0.014 -0.411 C4 C5 #5 H3 37 37 5 0 121.081 0.510 0.022 0.007 0.250 H3 C5 #5 C4 5 37 37 0 121.081 0.510 0.003 0.001 0.279 C6 C5 #5 H3 37 37 5 0 119.515 -1.056 0.024 -0.016 0.250 H3 C5 #5 C6 5 37 37 0 119.515 -1.056 0.003 -0.003 0.279 C1 C6 #6 C5 37 37 37 0 120.842 0.865 0.025 -0.022 -0.411 C5 C6 #6 C1 37 37 37 0 120.842 0.865 0.024 -0.021 -0.411 C1 C6 #6 H4 37 37 5 0 120.097 -0.474 0.025 -0.007 0.250 H4 C6 #6 C1 5 37 37 0 120.097 -0.474 0.003 -0.001 0.279 C5 C6 #6 H4 37 37 5 0 119.060 -1.511 0.024 -0.022 0.250 H4 C6 #6 C5 5 37 37 0 119.060 -1.511 0.003 -0.004 0.279 C1 N1 #7 H5 37 40 28 0 114.230 3.942 0.000 0.001 0.423 H5 N1 #7 C1 28 40 37 0 114.230 3.942 -0.003 -0.005 0.186 C1 N1 #7 H6 37 40 28 0 114.298 4.010 0.000 0.001 0.423 H6 N1 #7 C1 28 40 37 0 114.298 4.010 -0.003 -0.006 0.186 H5 N1 #7 H6 28 40 28 0 112.333 3.173 -0.003 -0.002 0.094 H6 N1 #7 H5 28 40 28 0 112.333 3.173 -0.003 -0.002 0.094 C4 S1 #8 O1 37 18 32 0 107.013 1.733 0.007 0.009 0.300 O1 S1 #8 C4 32 18 37 0 107.013 1.733 -0.003 -0.003 0.300 C4 S1 #8 O2 37 18 32 0 108.310 3.030 0.007 0.016 0.300 O2 S1 #8 C4 32 18 37 0 108.310 3.030 -0.002 -0.006 0.300 C4 S1 #8 N2 37 18 43 0 102.665 3.465 0.007 0.019 0.300 N2 S1 #8 C4 43 18 37 0 102.665 3.465 -0.049 -0.129 0.300 O1 S1 #8 O2 32 18 32 0 121.352 0.428 -0.003 -0.001 0.404 O2 S1 #8 O1 32 18 32 0 121.352 0.428 -0.002 -0.001 0.404 O1 S1 #8 N2 32 18 43 0 106.856 -1.692 -0.003 0.004 0.384 N2 S1 #8 O1 43 18 32 0 106.856 -1.692 -0.049 0.059 0.281 O2 S1 #8 N2 32 18 43 0 109.074 0.526 -0.002 -0.001 0.384 N2 S1 #8 O2 43 18 32 0 109.074 0.526 -0.049 -0.018 0.281 S1 N2 #11 C7 18 43 64 0 125.938 9.659 -0.049 -0.598 0.500 C7 N2 #11 S1 64 43 18 0 125.938 9.659 -0.018 -0.130 0.300 S1 N2 #11 H7 18 43 28 0 116.041 -0.840 -0.049 0.036 0.350 H7 N2 #11 S1 28 43 18 0 116.041 -0.840 -0.012 0.001 0.050 C7 N2 #11 H7 64 43 28 0 117.256 1.963 -0.018 -0.026 0.300 H7 N2 #11 C7 28 43 64 0 117.256 1.963 -0.012 -0.006 0.100 N2 C7 #12 C8 43 64 64 0 129.401 4.525 -0.018 -0.061 0.300 C8 C7 #12 N2 64 64 43 0 129.401 4.525 -0.009 -0.031 0.300 N2 C7 #12 N3 43 64 65 0 119.290 -4.416 -0.018 0.060 0.300 N3 C7 #12 N2 65 64 43 0 119.290 -4.416 0.000 -0.001 0.300 C8 C7 #12 N3 64 64 65 0 111.307 -2.263 -0.009 0.004 0.079 N3 C7 #12 C8 65 64 64 0 111.307 -2.263 0.000 -0.001 0.403 C7 C8 #13 C9 64 64 63 0 104.384 -3.855 -0.009 0.003 0.030 C9 C8 #13 C7 63 64 64 0 104.384 -3.855 -0.004 0.008 0.206 C7 C8 #13 H8 64 64 5 0 129.084 1.679 -0.009 -0.014 0.369 H8 C8 #13 C7 5 64 64 0 129.084 1.679 -0.001 0.000 0.085 C9 C8 #13 H8 63 64 5 0 126.523 0.353 -0.004 -0.001 0.345 H8 C8 #13 C9 5 64 63 0 126.523 0.353 -0.001 0.000 0.086 C8 C9 #14 O3 64 63 59 0 109.124 -0.984 -0.004 0.003 0.332 O3 C9 #14 C8 59 63 64 0 109.124 -0.984 -0.001 0.002 0.852 C8 C9 #14 C10 64 63 1 0 134.412 3.034 -0.004 -0.009 0.300 C10 C9 #14 C8 1 63 64 0 134.412 3.034 0.002 0.004 0.300 O3 C9 #14 C10 59 63 1 0 116.463 1.210 -0.001 -0.001 0.300 C10 C9 #14 O3 1 63 59 0 116.463 1.210 0.002 0.002 0.300 C9 O3 #15 N3 63 59 65 0 109.298 1.543 -0.001 -0.002 0.723 N3 O3 #15 C9 65 59 63 0 109.298 1.543 -0.005 -0.016 0.874 C7 N3 #16 O3 64 65 59 0 105.885 2.433 0.000 0.002 0.594 O3 N3 #16 C7 59 65 64 0 105.885 2.433 -0.005 -0.033 1.177 C9 C10 #17 H9 63 1 5 0 110.531 0.064 0.002 0.000 0.300 H9 C10 #17 C9 5 1 63 0 110.531 0.064 0.001 0.000 0.100 C9 C10 #17 H10 63 1 5 0 111.026 0.559 0.002 0.001 0.300 H10 C10 #17 C9 5 1 63 0 111.026 0.559 0.001 0.000 0.100 C9 C10 #17 H11 63 1 5 0 110.529 0.062 0.002 0.000 0.300 H11 C10 #17 C9 5 1 63 0 110.529 0.062 0.001 0.000 0.100 H9 C10 #17 H10 5 1 5 0 108.131 -0.705 0.001 0.000 0.115 H10 C10 #17 H9 5 1 5 0 108.131 -0.705 0.001 0.000 0.115 H9 C10 #17 H11 5 1 5 0 108.422 -0.414 0.001 0.000 0.115 H11 C10 #17 H9 5 1 5 0 108.422 -0.414 0.001 0.000 0.115 H10 C10 #17 H11 5 1 5 0 108.107 -0.729 0.001 0.000 0.115 H11 C10 #17 H10 5 1 5 0 108.107 -0.729 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7442 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 N1 #7 37 37 37 40 9.312 0.087 0.046 C2 C1 N1 C6 #6 37 37 40 37 -9.436 0.090 0.046 C6 C1 N1 C2 #2 37 37 40 37 9.437 0.090 0.046 C1 C2 C3 H1 #18 37 37 37 5 -0.260 0.000 0.015 C1 C2 H1 C3 #3 37 37 5 37 0.258 0.000 0.015 C3 C2 H1 C1 #1 37 37 5 37 -0.256 0.000 0.015 C2 C3 C4 H2 #19 37 37 37 5 -1.024 0.000 0.015 C2 C3 H2 C4 #4 37 37 5 37 1.026 0.000 0.015 C4 C3 H2 C2 #2 37 37 5 37 -1.039 0.000 0.015 C3 C4 C5 S1 #8 37 37 37 18 -1.817 0.003 0.035 C3 C4 S1 C5 #5 37 37 18 37 1.793 0.002 0.035 C5 C4 S1 C3 #3 37 37 18 37 -1.812 0.003 0.035 C4 C5 C6 H3 #20 37 37 37 5 -1.051 0.000 0.015 C4 C5 H3 C6 #6 37 37 5 37 1.069 0.000 0.015 C6 C5 H3 C4 #4 37 37 5 37 -1.052 0.000 0.015 C1 C6 C5 H4 #21 37 37 37 5 0.325 0.000 0.015 C1 C6 H4 C5 #5 37 37 5 37 -0.323 0.000 0.015 C5 C6 H4 C1 #1 37 37 5 37 0.319 0.000 0.015 C1 N1 H5 H6 #23 37 40 28 28 43.189 0.164 0.004 C1 N1 H6 H5 #22 37 40 28 28 -43.218 0.164 0.004 H5 N1 H6 C1 #1 28 40 28 37 42.433 0.158 0.004 S1 N2 C7 H7 #24 18 43 64 28 9.289 0.000 0.000 S1 N2 H7 C7 #12 18 43 28 64 -8.364 0.000 0.000 C7 N2 H7 S1 #8 64 43 28 18 8.454 0.000 0.000 N2 C7 C8 N3 #16 43 64 64 65 -0.441 0.000 0.040 N2 C7 N3 C8 #13 43 64 65 64 0.390 0.000 0.040 C8 C7 N3 N2 #11 64 64 65 43 -0.365 0.000 0.040 C7 C8 C9 H8 #25 64 64 63 5 0.858 0.000 0.006 C7 C8 H8 C9 #14 64 64 5 63 -1.070 0.000 0.006 C9 C8 H8 C7 #12 63 64 5 64 1.034 0.000 0.006 C8 C9 O3 C10 #17 64 63 59 1 0.317 0.000 0.050 C8 C9 C10 O3 #15 64 63 1 59 -0.420 0.000 0.050 O3 C9 C10 C8 #13 59 63 1 64 0.335 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7634 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 1.613 0.006 0.000 7.000 0.000 C1 C2 #2 C3 #3 H2 37 37 37 5 0 -179.565 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -1.619 0.006 0.000 7.000 0.000 C1 C6 #6 C5 #5 H3 37 37 37 5 0 179.589 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 5.001 0.053 0.000 7.000 0.000 C2 C1 #1 C6 #6 H4 37 37 37 5 0 -174.623 0.061 0.000 7.000 0.000 C2 C1 #1 N1 #7 H5 37 37 40 28 0 -29.744 3.015 0.715 2.628 3.355 C2 C1 #1 N1 #7 H6 37 37 40 28 0 -161.073 1.054 0.715 2.628 3.355 C2 C3 #3 C4 #4 C5 37 37 37 37 0 1.868 0.007 0.000 7.000 0.000 C2 C3 #3 C4 #4 S1 37 37 37 18 0 179.786 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 -4.996 0.053 0.000 7.000 0.000 C3 C2 #2 C1 #1 N1 37 37 37 40 0 -174.212 0.071 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 -1.864 0.007 0.000 7.000 0.000 C3 C4 #4 C5 #5 H3 37 37 37 5 0 176.909 0.020 0.000 7.000 0.000 C3 C4 #4 S1 #8 O1 37 37 18 32 0 -44.954 -0.719 -0.173 -0.965 -0.610 C3 C4 #4 S1 #8 O2 37 37 18 32 0 -177.360 -0.005 -0.173 -0.965 -0.610 C3 C4 #4 S1 #8 N2 37 37 18 43 0 67.352 -1.339 0.228 -1.741 -0.371 C4 C3 #3 C2 #2 H1 37 37 37 5 0 -178.090 0.008 0.000 7.000 0.000 C4 C5 #5 C6 #6 H4 37 37 37 5 0 178.009 0.008 0.000 7.000 0.000 C4 S1 #8 N2 #11 C7 37 18 43 64 0 65.339 0.007 0.000 0.000 0.350 C4 S1 #8 N2 #11 H7 37 18 43 28 0 -104.311 -4.042 -2.014 -1.646 -2.068 C5 C4 #4 C3 #3 H2 37 37 37 5 0 -176.939 0.020 0.000 7.000 0.000 C5 C4 #4 S1 #8 O1 37 37 18 32 0 132.970 -1.087 -0.173 -0.965 -0.610 C5 C4 #4 S1 #8 O2 37 37 18 32 0 0.564 -0.783 -0.173 -0.965 -0.610 C5 C4 #4 S1 #8 N2 37 37 18 43 0 -114.724 -1.734 0.228 -1.741 -0.371 C5 C6 #6 C1 #1 N1 37 37 37 40 0 174.215 0.071 0.000 7.000 0.000 C6 C1 #1 C2 #2 H1 37 37 37 5 0 174.703 0.060 0.000 7.000 0.000 C6 C1 #1 N1 #7 H5 37 37 40 28 0 161.185 1.043 0.715 2.628 3.355 C6 C1 #1 N1 #7 H6 37 37 40 28 0 29.856 3.009 0.715 2.628 3.355 C6 C5 #5 C4 #4 S1 37 37 37 18 0 -179.761 0.000 0.000 7.000 0.000 N1 C1 #1 C2 #2 H1 40 37 37 5 0 5.487 0.064 0.000 7.000 0.000 N1 C1 #1 C6 #6 H4 40 37 37 5 0 -5.409 0.062 0.000 7.000 0.000 S1 C4 #4 C3 #3 H2 18 37 37 5 0 0.979 0.002 0.000 7.000 0.000 S1 C4 #4 C5 #5 H3 18 37 37 5 0 -0.988 0.002 0.000 7.000 0.000 S1 N2 #11 C7 #12 C8 18 43 64 64 0 13.202 0.188 0.000 3.600 0.000 S1 N2 #11 C7 #12 N3 18 43 64 65 0 -167.303 0.174 0.000 3.600 0.000 O1 S1 #8 N2 #11 C7 32 18 43 64 0 177.762 0.001 0.000 0.000 0.350 O1 S1 #8 N2 #11 H7 32 18 43 28 0 8.112 0.532 0.528 0.342 0.000 O2 S1 #8 N2 #11 C7 32 18 43 64 0 -49.394 0.026 0.000 0.000 0.350 O2 S1 #8 N2 #11 H7 32 18 43 28 0 140.956 0.195 0.528 0.342 0.000 N2 C7 #12 C8 #13 C9 43 64 64 63 0 179.891 0.000 0.000 7.000 0.000 N2 C7 #12 C8 #13 H8 43 64 64 5 0 0.996 0.002 0.000 7.000 0.000 N2 C7 #12 N3 #16 O3 43 64 65 59 0 179.925 0.000 0.000 7.000 0.000 C7 C8 #13 C9 #14 O3 64 64 63 59 0 -0.079 0.000 0.000 7.000 0.000 C7 C8 #13 C9 #14 C10 64 64 63 1 0 -179.635 0.000 0.000 7.000 0.000 C7 N3 #16 O3 #15 C9 64 65 59 63 0 0.436 0.000 0.000 7.000 0.000 C8 C7 #12 N2 #11 H7 64 64 43 28 0 -177.260 0.008 0.000 3.600 0.000 C8 C7 #12 N3 #16 O3 64 64 65 59 0 -0.494 0.001 0.000 7.000 0.000 C8 C9 #14 O3 #15 N3 64 63 59 65 0 -0.218 0.000 0.000 7.000 0.000 C8 C9 #14 C10 #17 H9 64 63 1 5 0 119.062 0.000 0.000 0.000 0.000 C8 C9 #14 C10 #17 H10 64 63 1 5 0 -0.935 0.000 0.000 0.000 0.000 C8 C9 #14 C10 #17 H11 64 63 1 5 0 -120.900 0.000 0.000 0.000 0.000 C9 C8 #13 C7 #12 N3 63 64 64 65 0 0.364 0.000 0.000 7.000 0.000 O3 C9 #14 C8 #13 H8 59 63 64 5 0 178.854 0.003 0.000 7.000 0.000 O3 C9 #14 C10 #17 H9 59 63 1 5 0 -60.470 0.000 0.000 0.000 0.000 O3 C9 #14 C10 #17 H10 59 63 1 5 0 179.534 0.000 0.000 0.000 0.000 O3 C9 #14 C10 #17 H11 59 63 1 5 0 59.569 0.000 0.000 0.000 0.000 N3 C7 #12 N2 #11 H7 65 64 43 28 0 2.235 0.005 0.000 3.600 0.000 N3 C7 #12 C8 #13 H8 65 64 64 5 0 -178.531 0.005 0.000 7.000 0.000 N3 O3 #15 C9 #14 C10 65 59 63 1 0 179.428 0.001 0.000 7.000 0.000 C10 C9 #14 C8 #13 H8 1 63 64 5 0 -0.702 0.001 0.000 7.000 0.000 H1 C2 #2 C3 #3 H2 5 37 37 5 0 0.732 0.001 0.000 7.000 0.000 H3 C5 #5 C6 #6 H4 5 37 37 5 0 -0.783 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.1480 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -85.180 17.276 42.658 -25.381 -102.005 -0.451 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.800 3.891 5.722 -1.831 -0.079 4.193 0.068 C5 #5 C2 #2 2.792 4.003 5.869 -1.865 1.972 4.193 0.068 C6 #6 C3 #3 2.791 4.017 5.886 -1.869 1.973 4.193 0.068 N1 #7 C3 #3 3.704 -0.034 0.211 -0.245 8.956 4.055 0.068 N1 #7 C4 #4 4.193 -0.065 0.044 -0.109 0.634 4.055 0.068 N1 #7 C5 #5 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068 S1 #8 C1 #1 4.577 -0.098 0.032 -0.130 10.385 4.100 0.133 S1 #8 C2 #2 4.045 -0.133 0.158 -0.291 -13.199 4.100 0.133 S1 #8 C6 #6 4.055 -0.133 0.154 -0.287 -13.170 4.100 0.133 O1 #9 C2 #2 4.395 -0.048 0.016 -0.064 7.283 3.955 0.064 O1 #9 C3 #3 3.053 0.674 1.363 -0.689 7.826 3.955 0.064 O1 #9 C5 #5 3.752 -0.056 0.125 -0.182 6.387 3.955 0.064 O2 #10 C3 #3 3.900 -0.064 0.077 -0.141 6.148 3.955 0.064 O2 #10 C5 #5 2.940 1.125 2.003 -0.877 8.121 3.955 0.064 O2 #10 C6 #6 4.337 -0.051 0.019 -0.070 7.381 3.955 0.064 N2 #11 C2 #2 4.519 -0.050 0.017 -0.067 7.665 4.055 0.068 N2 #11 C3 #3 3.249 0.392 0.964 -0.572 7.960 4.055 0.068 N2 #11 C5 #5 3.715 -0.037 0.203 -0.240 6.975 4.055 0.068 C7 #12 C3 #3 3.904 -0.050 0.167 -0.216 -5.465 4.193 0.068 C7 #12 C4 #4 3.290 0.554 1.208 -0.654 -0.291 4.193 0.068 C7 #12 C5 #5 3.963 -0.058 0.139 -0.196 -5.385 4.193 0.068 C7 #12 O1 #9 3.824 -0.062 0.099 -0.160 -18.128 3.955 0.064 C7 #12 O2 #10 3.130 0.458 1.045 -0.587 -22.080 3.955 0.064 C8 #13 C3 #3 4.454 -0.060 0.031 -0.091 1.659 4.193 0.068 C8 #13 C4 #4 3.570 0.100 0.486 -0.386 0.124 4.193 0.068 C8 #13 C5 #5 3.729 0.000 0.292 -0.291 1.977 4.193 0.068 C8 #13 C6 #6 4.684 -0.050 0.016 -0.066 1.578 4.193 0.068 C8 #13 S1 #8 3.272 0.828 1.982 -1.154 -16.273 4.100 0.133 C8 #13 O2 #10 3.149 0.414 0.979 -0.564 10.120 3.955 0.064 C9 #14 C4 #4 4.745 -0.047 0.013 -0.060 0.025 4.193 0.068 C9 #14 C5 #5 4.850 -0.042 0.010 -0.052 0.407 4.193 0.068 C9 #14 S1 #8 4.576 -0.098 0.032 -0.130 -4.155 4.100 0.133 C9 #14 O2 #10 4.510 -0.043 0.012 -0.054 1.893 3.955 0.064 C9 #14 N2 #11 3.556 0.025 0.345 -0.319 1.942 4.055 0.068 O3 #15 N2 #11 3.484 -0.055 0.158 -0.213 0.946 3.717 0.070 N3 #16 C3 #3 4.687 -0.042 0.010 -0.052 4.308 4.055 0.068 N3 #16 C4 #4 4.376 -0.057 0.025 -0.082 0.277 4.055 0.068 N3 #16 S1 #8 3.908 -0.138 0.156 -0.294 -37.301 3.945 0.138 C10 #17 C7 #12 3.664 -0.016 0.250 -0.266 5.236 4.075 0.067 C10 #17 N3 #16 3.605 -0.043 0.196 -0.239 -5.025 3.914 0.070 H1 #18 C4 #4 3.393 -0.003 0.098 -0.102 -0.098 3.793 0.025 H1 #18 C5 #5 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H1 #18 C6 #6 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H1 #18 N1 #7 2.662 0.487 0.879 -0.392 -12.397 3.563 0.030 H2 #19 C1 #1 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025 H2 #19 C5 #5 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H2 #19 C6 #6 3.877 -0.024 0.019 -0.043 -1.902 3.793 0.025 H2 #19 S1 #8 2.889 0.373 0.862 -0.488 18.392 3.643 0.054 H2 #19 O1 #9 2.793 0.102 0.334 -0.233 -11.389 3.368 0.034 H2 #19 N2 #11 3.139 0.007 0.143 -0.136 -10.982 3.563 0.030 H2 #19 C7 #12 3.999 -0.022 0.012 -0.035 5.336 3.793 0.025 H2 #19 H1 #18 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H3 #20 C1 #1 3.411 -0.006 0.092 -0.098 1.079 3.793 0.025 H3 #20 C2 #2 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H3 #20 C3 #3 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H3 #20 S1 #8 2.916 0.320 0.780 -0.460 18.227 3.643 0.054 H3 #20 O2 #10 2.538 0.503 0.933 -0.430 -12.509 3.368 0.034 H3 #20 C8 #13 3.601 -0.022 0.047 -0.069 -2.046 3.793 0.025 H4 #21 C2 #2 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H4 #21 C3 #3 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H4 #21 C4 #4 3.392 -0.003 0.099 -0.102 -0.098 3.793 0.025 H4 #21 N1 #7 2.662 0.487 0.880 -0.393 -12.398 3.563 0.030 H4 #21 H3 #20 2.461 0.064 0.211 -0.146 2.231 2.970 0.022 H5 #22 C2 #2 2.591 0.399 0.765 -0.366 -5.659 3.403 0.031 H5 #22 C6 #6 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031 H5 #22 H1 #18 2.425 0.014 0.120 -0.106 8.051 2.792 0.021 H6 #23 C2 #2 3.283 -0.030 0.049 -0.079 -4.483 3.403 0.031 H6 #23 C6 #6 2.592 0.395 0.760 -0.365 -5.655 3.403 0.031 H6 #23 H4 #21 2.427 0.014 0.119 -0.105 8.045 2.792 0.021 H7 #24 C3 #3 3.505 -0.030 0.021 -0.052 -5.885 3.403 0.031 H7 #24 C4 #4 3.295 -0.030 0.047 -0.077 -0.281 3.403 0.031 H7 #24 O1 #9 2.575 -0.018 0.012 -0.030 -25.900 2.494 0.019 H7 #24 C8 #13 3.388 -0.031 0.033 -0.064 -4.564 3.403 0.031 H7 #24 N3 #16 2.514 -0.017 0.027 -0.043 -16.716 2.602 0.017 H8 #25 C4 #4 3.391 -0.003 0.099 -0.102 -0.130 3.793 0.025 H8 #25 C5 #5 3.224 0.039 0.180 -0.142 -2.282 3.793 0.025 H8 #25 S1 #8 3.164 0.037 0.308 -0.271 22.423 3.643 0.054 H8 #25 O2 #10 2.651 0.268 0.593 -0.326 -11.987 3.368 0.034 H8 #25 N2 #11 2.975 0.075 0.267 -0.192 -8.683 3.563 0.030 H8 #25 O3 #15 3.268 -0.036 0.038 -0.074 -0.215 3.280 0.036 H8 #25 N3 #16 3.311 -0.021 0.075 -0.096 -4.554 3.563 0.030 H8 #25 C10 #17 3.052 0.047 0.211 -0.164 2.168 3.599 0.028 H8 #25 H3 #20 2.826 -0.019 0.040 -0.060 2.598 2.970 0.022 H9 #26 C8 #13 3.305 0.014 0.134 -0.120 0.000 3.793 0.025 H9 #26 O3 #15 2.714 0.113 0.361 -0.248 0.000 3.280 0.036 H10 #27 C8 #13 2.827 0.416 0.746 -0.330 0.000 3.793 0.025 H10 #27 O3 #15 3.334 -0.036 0.029 -0.065 0.000 3.280 0.036 H10 #27 H8 #25 2.847 -0.020 0.037 -0.057 0.000 2.970 0.022 H11 #28 C8 #13 3.314 0.012 0.130 -0.118 0.000 3.793 0.025 H11 #28 O3 #15 2.707 0.118 0.370 -0.252 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2,3,4-TETRAHYDRO-2,4,4-TRIMETHYL-8-NITROIMIDAZO(1,5-D)(1, 981051420 New Structure Name/Conformational Index: SOGVOZ RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 8 PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CN O2 #2 O2N O3 #3 O2N N1 #4 NO2 N2 #5 N5B N3 #6 NPYL N4 #7 NR N5 #8 NC=O C1 #9 C=ON C2 #10 C5A C3 #11 C5B C4 #12 C5A C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR H1 #17 HNR H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 32 O3 #3 32 N1 #4 45 N2 #5 66 N3 #6 39 N4 #7 8 N5 #8 10 C1 #9 3 C2 #10 63 C3 #11 64 C4 #12 63 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1 H1 #17 23 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 N5 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.520 O3 #3 -0.520 N1 #4 0.961 N2 #5 -0.565 N3 #6 0.048 N4 #7 -0.639 N5 #8 -0.351 C1 #9 0.715 C2 #10 -0.237 C3 #11 0.306 C4 #12 0.037 C5 #13 0.526 C6 #14 0.000 C7 #15 0.000 C8 #16 0.300 H1 #17 0.360 H2 #18 0.150 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 107.39052 Bond Stretching 3.29242 Angle Bending 6.73783 Out-of-Plane Bending -0.23078 Stretch-Bend 1.43349 Bond Torsion Rotatable Bonds -2.10639 Ring Bonds -0.19407 Total Torsion -2.30046 Nonbonded vdW Repulsion 48.99986 vdW Attraction -29.53333 Net vdW 19.46653 Electrostatic 78.99149 RMS gradient = 4.13E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #9 7 3 0 1.224 1.222 0.002 0.005 12.950 O2 #2 N1 #4 32 45 0 1.239 1.233 0.006 0.023 9.420 O3 #3 N1 #4 32 45 0 1.238 1.233 0.005 0.018 9.420 N1 #4 C3 #11 45 64 0 1.438 1.413 0.025 0.211 5.076 N2 #5 C3 #11 66 64 0 1.385 1.369 0.016 0.080 4.456 N2 #5 C4 #12 66 63 0 1.316 1.313 0.003 0.006 8.326 N3 #6 C2 #10 39 63 0 1.378 1.364 0.014 0.083 6.301 N3 #6 C4 #12 39 63 0 1.366 1.364 0.002 0.001 6.301 N3 #6 C5 #13 39 1 0 1.465 1.445 0.020 0.176 6.114 N4 #7 N5 #8 8 10 0 1.442 1.378 0.064 1.012 3.909 N4 #7 C5 #13 8 1 0 1.490 1.451 0.039 0.526 5.084 N4 #7 H1 #17 8 23 0 1.025 1.019 0.006 0.014 6.490 N5 #8 C1 #9 10 3 0 1.406 1.369 0.037 0.541 5.829 N5 #8 C8 #16 10 1 0 1.451 1.436 0.015 0.077 4.664 C1 #9 C2 #10 3 63 1 1.432 1.423 0.009 0.033 5.468 C2 #10 C3 #11 63 64 0 1.375 1.377 -0.002 0.002 7.118 C4 #12 H2 #18 63 5 0 1.083 1.080 0.003 0.004 5.531 C5 #13 C6 #14 1 1 0 1.537 1.508 0.029 0.247 4.258 C5 #13 C7 #15 1 1 0 1.535 1.508 0.027 0.210 4.258 C6 #14 H3 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #14 H4 #20 1 5 0 1.097 1.093 0.004 0.004 4.766 C6 #14 H5 #21 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #15 H6 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #15 H7 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #15 H8 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C8 #16 H9 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #16 H10 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #16 H11 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.2924 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O2 N1 #4 O3 32 45 32 0 126.334 128.036 -1.702 0.094 1.467 O2 N1 #4 C3 32 45 64 0 116.623 116.908 -0.285 0.002 1.330 O3 N1 #4 C3 32 45 64 0 117.028 116.908 0.120 0.000 1.330 C3 N2 #5 C4 64 66 63 0 104.905 103.779 1.126 0.033 1.206 C2 N3 #6 C4 63 39 63 0 108.071 109.599 -1.528 0.060 1.152 C2 N3 #6 C5 63 39 1 0 123.030 123.380 -0.350 0.002 0.854 C4 N3 #6 C5 63 39 1 0 128.788 123.380 5.408 0.527 0.854 N5 N4 #7 C5 10 8 1 0 113.781 108.079 5.702 0.894 1.307 N5 N4 #7 H1 10 8 23 0 106.848 106.788 0.060 0.000 0.846 C5 N4 #7 H1 1 8 23 0 109.047 109.062 -0.015 0.000 0.763 N4 N5 #8 C1 8 10 3 0 120.837 116.075 4.762 0.561 1.168 N4 N5 #8 C8 8 10 1 0 116.758 116.189 0.569 0.008 1.137 C1 N5 #8 C8 3 10 1 0 120.068 119.600 0.468 0.004 0.821 O1 C1 #9 N5 7 3 10 0 123.706 127.152 -3.446 0.242 0.907 O1 C1 #9 C2 7 3 63 1 123.627 126.456 -2.829 0.185 1.036 N5 C1 #9 C2 10 3 63 1 112.620 114.623 -2.003 0.096 1.075 N3 C2 #10 C1 39 63 3 1 123.034 125.395 -2.361 0.112 0.900 N3 C2 #10 C3 39 63 64 0 104.295 107.255 -2.960 0.159 0.813 C1 C2 #10 C3 3 63 64 1 132.640 130.065 2.575 0.109 0.766 N1 C3 #11 N2 45 64 66 0 120.717 113.371 7.346 1.346 1.199 N1 C3 #11 C2 45 64 63 0 128.094 120.063 8.031 1.309 0.981 N2 C3 #11 C2 66 64 63 0 111.175 111.621 -0.446 0.005 1.038 N2 C4 #12 N3 66 63 39 0 111.475 110.865 0.610 0.008 1.012 N2 C4 #12 H2 66 63 5 0 125.014 125.134 -0.120 0.000 0.643 N3 C4 #12 H2 39 63 5 0 123.511 121.127 2.384 0.076 0.617 N3 C5 #13 N4 39 1 8 0 106.332 104.193 2.139 0.135 1.364 N3 C5 #13 C6 39 1 1 0 112.144 109.170 2.974 0.176 0.927 N3 C5 #13 C7 39 1 1 0 110.953 109.170 1.783 0.064 0.927 N4 C5 #13 C6 8 1 1 0 107.030 108.290 -1.260 0.027 0.777 N4 C5 #13 C7 8 1 1 0 110.324 108.290 2.034 0.069 0.777 C6 C5 #13 C7 1 1 1 0 109.925 109.608 0.317 0.002 0.851 C5 C6 #14 H3 1 1 5 0 111.449 110.549 0.900 0.011 0.636 C5 C6 #14 H4 1 1 5 0 111.234 110.549 0.685 0.007 0.636 C5 C6 #14 H5 1 1 5 0 111.652 110.549 1.103 0.017 0.636 H3 C6 #14 H4 5 1 5 0 107.138 108.836 -1.698 0.033 0.516 H3 C6 #14 H5 5 1 5 0 107.328 108.836 -1.508 0.026 0.516 H4 C6 #14 H5 5 1 5 0 107.814 108.836 -1.022 0.012 0.516 C5 C7 #15 H6 1 1 5 0 111.258 110.549 0.709 0.007 0.636 C5 C7 #15 H7 1 1 5 0 110.893 110.549 0.344 0.002 0.636 C5 C7 #15 H8 1 1 5 0 112.120 110.549 1.571 0.034 0.636 H6 C7 #15 H7 5 1 5 0 107.665 108.836 -1.171 0.016 0.516 H6 C7 #15 H8 5 1 5 0 107.768 108.836 -1.068 0.013 0.516 H7 C7 #15 H8 5 1 5 0 106.913 108.836 -1.923 0.042 0.516 N5 C8 #16 H9 10 1 5 0 109.649 107.646 2.003 0.064 0.740 N5 C8 #16 H10 10 1 5 0 110.298 107.646 2.652 0.112 0.740 N5 C8 #16 H11 10 1 5 0 108.696 107.646 1.050 0.018 0.740 H9 C8 #16 H10 5 1 5 0 109.203 108.836 0.367 0.002 0.516 H9 C8 #16 H11 5 1 5 0 110.037 108.836 1.201 0.016 0.516 H10 C8 #16 H11 5 1 5 0 108.946 108.836 0.110 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 6.7378 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O2 N1 #4 O3 32 45 32 0 126.334 -1.702 0.006 -0.008 0.300 O3 N1 #4 O2 32 45 32 0 126.334 -1.702 0.005 -0.007 0.300 O2 N1 #4 C3 32 45 64 0 116.623 -0.285 0.006 -0.001 0.300 C3 N1 #4 O2 64 45 32 0 116.623 -0.285 0.025 -0.005 0.300 O3 N1 #4 C3 32 45 64 0 117.028 0.120 0.005 0.000 0.300 C3 N1 #4 O3 64 45 32 0 117.028 0.120 0.025 0.002 0.300 C3 N2 #5 C4 64 66 63 0 104.905 1.126 0.016 -0.008 -0.173 C4 N2 #5 C3 63 66 64 0 104.905 1.126 0.003 0.002 0.213 C2 N3 #6 C4 63 39 63 0 108.071 -1.528 0.014 -0.025 0.469 C4 N3 #6 C2 63 39 63 0 108.071 -1.528 0.002 -0.003 0.469 C2 N3 #6 C5 63 39 1 0 123.030 -0.350 0.014 -0.006 0.500 C5 N3 #6 C2 1 39 63 0 123.030 -0.350 0.020 -0.006 0.313 C4 N3 #6 C5 63 39 1 0 128.788 5.408 0.002 0.011 0.500 C5 N3 #6 C4 1 39 63 0 128.788 5.408 0.020 0.087 0.313 N5 N4 #7 C5 10 8 1 0 113.781 5.702 0.064 0.274 0.300 C5 N4 #7 N5 1 8 10 0 113.781 5.702 0.039 0.169 0.300 N5 N4 #7 H1 10 8 23 0 106.848 0.060 0.064 0.003 0.300 H1 N4 #7 N5 23 8 10 0 106.848 0.060 0.006 0.000 0.100 C5 N4 #7 H1 1 8 23 0 109.047 -0.015 0.039 0.000 0.309 H1 N4 #7 C5 23 8 1 0 109.047 -0.015 0.006 0.000 0.135 N4 N5 #8 C1 8 10 3 0 120.837 4.762 0.064 0.229 0.300 C1 N5 #8 N4 3 10 8 0 120.837 4.762 0.037 0.134 0.300 N4 N5 #8 C8 8 10 1 0 116.758 0.569 0.064 0.027 0.300 C8 N5 #8 N4 1 10 8 0 116.758 0.569 0.015 0.007 0.300 C1 N5 #8 C8 3 10 1 0 120.068 0.468 0.037 0.015 0.340 C8 N5 #8 C1 1 10 3 0 120.068 0.468 0.015 0.000 -0.021 O1 C1 #9 N5 7 3 10 0 123.706 -3.446 0.002 -0.015 0.771 N5 C1 #9 O1 10 3 7 0 123.706 -3.446 0.037 -0.114 0.353 O1 C1 #9 C2 7 3 63 2 123.627 -2.829 0.002 -0.005 0.300 C2 C1 #9 O1 63 3 7 2 123.627 -2.829 0.009 -0.020 0.300 N5 C1 #9 C2 10 3 63 2 112.620 -2.003 0.037 -0.056 0.300 C2 C1 #9 N5 63 3 10 2 112.620 -2.003 0.009 -0.014 0.300 N3 C2 #10 C1 39 63 3 1 123.034 -2.361 0.014 -0.024 0.300 C1 C2 #10 N3 3 63 39 1 123.034 -2.361 0.009 -0.016 0.300 N3 C2 #10 C3 39 63 64 0 104.295 -2.960 0.014 -0.043 0.422 C3 C2 #10 N3 64 63 39 0 104.295 -2.960 -0.002 0.006 0.409 C1 C2 #10 C3 3 63 64 1 132.640 2.575 0.009 0.018 0.300 C3 C2 #10 C1 64 63 3 1 132.640 2.575 -0.002 -0.004 0.300 N1 C3 #11 N2 45 64 66 0 120.717 7.346 0.025 0.136 0.300 N2 C3 #11 N1 66 64 45 0 120.717 7.346 0.016 0.089 0.300 N1 C3 #11 C2 45 64 63 0 128.094 8.031 0.025 0.149 0.300 C2 C3 #11 N1 63 64 45 0 128.094 8.031 -0.002 -0.011 0.300 N2 C3 #11 C2 66 64 63 0 111.175 -0.446 0.016 -0.001 0.078 C2 C3 #11 N2 63 64 66 0 111.175 -0.446 -0.002 0.000 0.171 N2 C4 #12 N3 66 63 39 0 111.475 0.610 0.003 0.003 0.525 N3 C4 #12 N2 39 63 66 0 111.475 0.610 0.002 0.001 0.436 N2 C4 #12 H2 66 63 5 0 125.014 -0.120 0.003 0.000 0.464 H2 C4 #12 N2 5 63 66 0 125.014 -0.120 0.003 0.000 0.110 N3 C4 #12 H2 39 63 5 0 123.511 2.384 0.002 0.006 0.654 H2 C4 #12 N3 5 63 39 0 123.511 2.384 0.003 0.000 0.009 N3 C5 #13 N4 39 1 8 0 106.332 2.139 0.020 0.033 0.300 N4 C5 #13 N3 8 1 39 0 106.332 2.139 0.039 0.064 0.300 N3 C5 #13 C6 39 1 1 0 112.144 2.974 0.020 0.091 0.595 C6 C5 #13 N3 1 1 39 0 112.144 2.974 0.029 0.031 0.144 N3 C5 #13 C7 39 1 1 0 110.953 1.783 0.020 0.054 0.595 C7 C5 #13 N3 1 1 39 0 110.953 1.783 0.027 0.017 0.144 N4 C5 #13 C6 8 1 1 0 107.030 -1.260 0.039 -0.035 0.282 C6 C5 #13 N4 1 1 8 0 107.030 -1.260 0.029 -0.013 0.136 N4 C5 #13 C7 8 1 1 0 110.324 2.034 0.039 0.057 0.282 C7 C5 #13 N4 1 1 8 0 110.324 2.034 0.027 0.019 0.136 C6 C5 #13 C7 1 1 1 0 109.925 0.317 0.029 0.005 0.206 C7 C5 #13 C6 1 1 1 0 109.925 0.317 0.027 0.004 0.206 C5 C6 #14 H3 1 1 5 0 111.449 0.900 0.029 0.015 0.227 H3 C6 #14 C5 5 1 1 0 111.449 0.900 0.003 0.000 0.070 C5 C6 #14 H4 1 1 5 0 111.234 0.685 0.029 0.011 0.227 H4 C6 #14 C5 5 1 1 0 111.234 0.685 0.004 0.000 0.070 C5 C6 #14 H5 1 1 5 0 111.652 1.103 0.029 0.018 0.227 H5 C6 #14 C5 5 1 1 0 111.652 1.103 0.004 0.001 0.070 H3 C6 #14 H4 5 1 5 0 107.138 -1.698 0.003 -0.001 0.115 H4 C6 #14 H3 5 1 5 0 107.138 -1.698 0.004 -0.002 0.115 H3 C6 #14 H5 5 1 5 0 107.328 -1.508 0.003 -0.001 0.115 H5 C6 #14 H3 5 1 5 0 107.328 -1.508 0.004 -0.002 0.115 H4 C6 #14 H5 5 1 5 0 107.814 -1.022 0.004 -0.001 0.115 H5 C6 #14 H4 5 1 5 0 107.814 -1.022 0.004 -0.001 0.115 C5 C7 #15 H6 1 1 5 0 111.258 0.709 0.027 0.011 0.227 H6 C7 #15 C5 5 1 1 0 111.258 0.709 0.003 0.000 0.070 C5 C7 #15 H7 1 1 5 0 110.893 0.344 0.027 0.005 0.227 H7 C7 #15 C5 5 1 1 0 110.893 0.344 0.003 0.000 0.070 C5 C7 #15 H8 1 1 5 0 112.120 1.571 0.027 0.024 0.227 H8 C7 #15 C5 5 1 1 0 112.120 1.571 0.003 0.001 0.070 H6 C7 #15 H7 5 1 5 0 107.665 -1.171 0.003 -0.001 0.115 H7 C7 #15 H6 5 1 5 0 107.665 -1.171 0.003 -0.001 0.115 H6 C7 #15 H8 5 1 5 0 107.768 -1.068 0.003 -0.001 0.115 H8 C7 #15 H6 5 1 5 0 107.768 -1.068 0.003 -0.001 0.115 H7 C7 #15 H8 5 1 5 0 106.913 -1.923 0.003 -0.002 0.115 H8 C7 #15 H7 5 1 5 0 106.913 -1.923 0.003 -0.002 0.115 N5 C8 #16 H9 10 1 5 0 109.649 2.003 0.015 0.020 0.261 H9 C8 #16 N5 5 1 10 0 109.649 2.003 0.001 0.000 0.043 N5 C8 #16 H10 10 1 5 0 110.298 2.652 0.015 0.027 0.261 H10 C8 #16 N5 5 1 10 0 110.298 2.652 0.001 0.000 0.043 N5 C8 #16 H11 10 1 5 0 108.696 1.050 0.015 0.011 0.261 H11 C8 #16 N5 5 1 10 0 108.696 1.050 0.001 0.000 0.043 H9 C8 #16 H10 5 1 5 0 109.203 0.367 0.001 0.000 0.115 H10 C8 #16 H9 5 1 5 0 109.203 0.367 0.001 0.000 0.115 H9 C8 #16 H11 5 1 5 0 110.037 1.201 0.001 0.000 0.115 H11 C8 #16 H9 5 1 5 0 110.037 1.201 0.001 0.000 0.115 H10 C8 #16 H11 5 1 5 0 108.946 0.110 0.001 0.000 0.115 H11 C8 #16 H10 5 1 5 0 108.946 0.110 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.4335 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 N1 O3 C3 #11 32 45 32 64 -1.325 0.006 0.150 O2 N1 C3 O3 #3 32 45 64 32 1.194 0.005 0.150 O3 N1 C3 O2 #2 32 45 64 32 -1.199 0.005 0.150 C2 N3 C4 C5 #13 63 39 63 1 2.964 0.002 0.012 C2 N3 C5 C4 #12 63 39 1 63 -3.362 0.003 0.012 C4 N3 C5 C2 #10 63 39 1 63 3.616 0.003 0.012 N5 N4 C5 H1 #17 10 8 1 23 -55.637 0.000 0.000 N5 N4 H1 C5 #13 10 8 23 1 52.117 0.000 0.000 C5 N4 H1 N5 #8 1 8 23 10 -53.048 0.000 0.000 N4 N5 C1 C8 #16 8 10 3 1 15.439 -0.105 -0.020 N4 N5 C8 C1 #9 8 10 1 3 -14.833 -0.096 -0.020 C1 N5 C8 N4 #7 3 10 1 8 15.315 -0.103 -0.020 O1 C1 N5 C2 #10 7 3 10 63 -2.230 0.013 0.116 O1 C1 C2 N5 #8 7 3 63 10 2.228 0.013 0.116 N5 C1 C2 O1 #1 10 3 63 7 -2.009 0.010 0.116 N3 C2 C1 C3 #11 39 63 3 64 1.713 0.003 0.050 N3 C2 C3 C1 #9 39 63 64 3 -1.482 0.002 0.050 C1 C2 C3 N3 #6 3 63 64 39 1.952 0.004 0.050 N1 C3 N2 C2 #10 45 64 66 63 -1.182 0.001 0.040 N1 C3 C2 N2 #5 45 64 63 66 1.291 0.001 0.040 N2 C3 C2 N1 #4 66 64 63 45 -1.090 0.001 0.040 N2 C4 N3 H2 #18 66 63 39 5 0.100 0.000 0.068 N2 C4 H2 N3 #6 66 63 5 39 -0.114 0.000 0.068 N3 C4 H2 N2 #5 39 63 5 66 0.112 0.000 0.068 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2308 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #9 N5 #8 N4 7 3 10 8 0 -166.346 0.334 0.000 6.000 0.000 O1 C1 #9 N5 #8 C8 7 3 10 1 0 -4.262 -0.429 -0.319 6.294 -0.147 O1 C1 #9 C2 #10 N3 7 3 63 39 1 -168.880 0.093 0.000 2.500 0.000 O1 C1 #9 C2 #10 C3 7 3 63 64 1 8.791 0.058 0.000 2.500 0.000 O2 N1 #4 C3 #11 N2 32 45 64 66 0 -124.824 1.213 0.000 1.800 0.000 O2 N1 #4 C3 #11 C2 32 45 64 63 0 53.674 1.168 0.000 1.800 0.000 O3 N1 #4 C3 #11 N2 32 45 64 66 0 53.835 1.173 0.000 1.800 0.000 O3 N1 #4 C3 #11 C2 32 45 64 63 0 -127.667 1.128 0.000 1.800 0.000 N1 C3 #11 N2 #5 C4 45 64 66 63 0 178.326 0.006 0.000 7.000 0.000 N1 C3 #11 C2 #10 N3 45 64 63 39 0 -176.630 0.024 0.000 7.000 0.000 N1 C3 #11 C2 #10 C1 45 64 63 3 0 5.385 0.062 0.000 7.000 0.000 N2 C3 #11 C2 #10 N3 66 64 63 39 0 1.986 0.008 0.000 7.000 0.000 N2 C3 #11 C2 #10 C1 66 64 63 3 0 -176.000 0.034 0.000 7.000 0.000 N2 C4 #12 N3 #6 C2 66 63 39 63 0 2.729 0.009 0.000 4.000 0.000 N2 C4 #12 N3 #6 C5 66 63 39 1 0 178.924 0.001 0.000 4.000 0.000 N3 C2 #10 C1 #9 N5 39 63 3 10 1 8.707 0.057 0.000 2.500 0.000 N3 C4 #12 N2 #5 C3 39 63 66 64 0 -1.421 0.004 0.000 7.000 0.000 N3 C5 #13 N4 #7 N5 39 1 8 10 0 49.453 -0.136 0.000 -0.300 0.500 N3 C5 #13 N4 #7 H1 39 1 8 23 0 -69.704 -0.232 0.000 -0.300 0.500 N3 C5 #13 C6 #14 H3 39 1 1 5 0 -66.847 0.009 0.000 0.000 0.278 N3 C5 #13 C6 #14 H4 39 1 1 5 0 173.659 0.008 0.000 0.000 0.278 N3 C5 #13 C6 #14 H5 39 1 1 5 0 53.171 0.009 0.000 0.000 0.278 N3 C5 #13 C7 #15 H6 39 1 1 5 0 -176.195 0.003 0.000 0.000 0.278 N3 C5 #13 C7 #15 H7 39 1 1 5 0 64.001 0.003 0.000 0.000 0.278 N3 C5 #13 C7 #15 H8 39 1 1 5 0 -55.425 0.004 0.000 0.000 0.278 N4 N5 #8 C1 #9 C2 8 10 3 63 2 16.069 0.460 0.000 6.000 0.000 N4 N5 #8 C8 #16 H9 8 10 1 5 0 -42.417 0.059 0.000 0.000 0.300 N4 N5 #8 C8 #16 H10 8 10 1 5 0 -162.711 0.057 0.000 0.000 0.300 N4 N5 #8 C8 #16 H11 8 10 1 5 0 77.907 0.061 0.000 0.000 0.300 N4 C5 #13 N3 #6 C2 8 1 39 63 0 -27.863 0.000 0.000 0.000 0.000 N4 C5 #13 N3 #6 C4 8 1 39 63 0 156.451 0.000 0.000 0.000 0.000 N4 C5 #13 C6 #14 H3 8 1 1 5 0 176.911 -0.002 -0.744 -1.235 0.337 N4 C5 #13 C6 #14 H4 8 1 1 5 0 57.417 -1.448 -0.744 -1.235 0.337 N4 C5 #13 C6 #14 H5 8 1 1 5 0 -63.071 -1.520 -0.744 -1.235 0.337 N4 C5 #13 C7 #15 H6 8 1 1 5 0 -58.619 -1.465 -0.744 -1.235 0.337 N4 C5 #13 C7 #15 H7 8 1 1 5 0 -178.423 -0.001 -0.744 -1.235 0.337 N4 C5 #13 C7 #15 H8 8 1 1 5 0 62.151 -1.510 -0.744 -1.235 0.337 N5 N4 #7 C5 #13 C6 10 8 1 1 0 169.489 0.027 0.000 -0.300 0.500 N5 N4 #7 C5 #13 C7 10 8 1 1 0 -70.938 -0.228 0.000 -0.300 0.500 N5 C1 #9 C2 #10 C3 10 3 63 64 1 -173.622 0.031 0.000 2.500 0.000 C1 N5 #8 N4 #7 C5 3 10 8 1 0 -47.862 0.000 0.000 0.000 0.000 C1 N5 #8 N4 #7 H1 3 10 8 23 0 72.540 0.000 0.000 0.000 0.000 C1 N5 #8 C8 #16 H9 3 10 1 5 0 154.788 0.155 -2.099 1.363 0.021 C1 N5 #8 C8 #16 H10 3 10 1 5 0 34.494 -1.469 -2.099 1.363 0.021 C1 N5 #8 C8 #16 H11 3 10 1 5 0 -84.887 0.217 -2.099 1.363 0.021 C1 C2 #10 N3 #6 C4 3 63 39 63 0 175.468 0.025 0.000 4.000 0.000 C1 C2 #10 N3 #6 C5 3 63 39 1 0 -0.995 0.001 0.000 4.000 0.000 C2 N3 #6 C4 #12 H2 63 39 63 5 0 -177.392 0.008 0.000 4.000 0.000 C2 N3 #6 C5 #13 C6 63 39 1 1 0 -144.525 -0.063 0.000 -0.080 -0.056 C2 N3 #6 C5 #13 C7 63 39 1 1 0 92.121 -0.111 0.000 -0.080 -0.056 C2 C1 #9 N5 #8 C8 63 3 10 1 2 178.154 0.006 0.000 6.000 0.000 C2 C3 #11 N2 #5 C4 63 64 66 63 0 -0.406 0.000 0.000 7.000 0.000 C3 N2 #5 C4 #12 H2 64 66 63 5 0 178.702 0.004 0.000 7.000 0.000 C3 C2 #10 N3 #6 C4 64 63 39 63 0 -2.764 0.009 0.000 4.000 0.000 C3 C2 #10 N3 #6 C5 64 63 39 1 0 -179.228 0.001 0.000 4.000 0.000 C4 N3 #6 C5 #13 C6 63 39 1 1 0 39.789 -0.047 0.000 -0.080 -0.056 C4 N3 #6 C5 #13 C7 63 39 1 1 0 -83.565 -0.098 0.000 -0.080 -0.056 C5 N3 #6 C4 #12 H2 1 39 63 5 0 -1.196 0.002 0.000 4.000 0.000 C5 N4 #7 N5 #8 C8 1 8 10 1 0 149.484 0.000 0.000 0.000 0.000 C6 C5 #13 N4 #7 H1 1 1 8 23 0 50.332 -0.142 -0.428 0.323 0.280 C6 C5 #13 C7 #15 H6 1 1 1 5 0 59.186 0.019 0.639 -0.630 0.264 C6 C5 #13 C7 #15 H7 1 1 1 5 0 -60.618 -0.002 0.639 -0.630 0.264 C6 C5 #13 C7 #15 H8 1 1 1 5 0 179.955 0.000 0.639 -0.630 0.264 C7 C5 #13 N4 #7 H1 1 1 8 23 0 169.904 0.026 -0.428 0.323 0.280 C7 C5 #13 C6 #14 H3 1 1 1 5 0 57.082 0.051 0.639 -0.630 0.264 C7 C5 #13 C6 #14 H4 1 1 1 5 0 -62.411 -0.026 0.639 -0.630 0.264 C7 C5 #13 C6 #14 H5 1 1 1 5 0 177.100 0.000 0.639 -0.630 0.264 C8 N5 #8 N4 #7 H1 1 10 8 23 0 -90.114 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = -2.3005 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 96.352 19.467 49.000 -29.533 78.991 -2.106 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.057 0.083 0.491 -0.408 31.677 3.559 0.076 O3 #3 O1 #1 4.002 -0.054 0.016 -0.070 24.289 3.559 0.076 N1 #4 O1 #1 3.163 0.188 0.635 -0.447 -56.621 3.805 0.067 N2 #5 O2 #2 3.383 -0.057 0.174 -0.231 21.328 3.620 0.074 N2 #5 O3 #3 2.901 0.428 1.052 -0.624 24.808 3.620 0.074 N3 #6 O1 #1 3.588 -0.060 0.130 -0.190 -1.858 3.776 0.068 N3 #6 O2 #2 4.182 -0.056 0.022 -0.079 -1.942 3.823 0.071 N3 #6 O3 #3 4.384 -0.046 0.012 -0.058 -1.854 3.823 0.071 N3 #6 N1 #4 3.585 -0.010 0.288 -0.298 3.134 4.006 0.072 N4 #7 O1 #1 3.605 -0.058 0.133 -0.191 24.815 3.805 0.067 N5 #8 N1 #4 4.581 -0.045 0.011 -0.055 -24.195 3.962 0.072 N5 #8 N3 #6 2.734 2.779 4.296 -1.517 -1.495 3.938 0.072 C1 #9 O2 #2 3.345 0.030 0.355 -0.326 -36.364 3.823 0.068 C1 #9 O3 #3 4.184 -0.054 0.021 -0.076 -29.163 3.823 0.068 C1 #9 N1 #4 3.235 0.353 0.913 -0.561 52.097 4.006 0.070 C1 #9 N2 #5 3.687 -0.063 0.106 -0.169 -26.941 3.823 0.067 C2 #10 O2 #2 3.008 0.830 1.587 -0.757 10.019 3.955 0.064 C2 #10 O3 #3 3.459 0.030 0.338 -0.308 8.733 3.955 0.064 C2 #10 N4 #7 2.721 4.363 6.351 -1.989 13.588 4.115 0.069 C3 #11 O1 #1 3.046 0.569 1.190 -0.621 -14.042 3.916 0.061 C3 #11 N4 #7 4.035 -0.069 0.089 -0.157 -15.906 4.115 0.069 C3 #11 N5 #8 3.709 -0.035 0.208 -0.243 -7.123 4.055 0.068 C4 #12 O2 #2 4.317 -0.052 0.021 -0.072 -1.443 3.955 0.064 C4 #12 O3 #3 4.085 -0.062 0.043 -0.104 -1.524 3.955 0.064 C4 #12 N1 #4 3.511 0.095 0.484 -0.389 2.453 4.115 0.069 C4 #12 N4 #7 3.671 -0.005 0.286 -0.291 -1.561 4.115 0.069 C4 #12 N5 #8 4.079 -0.068 0.063 -0.131 -1.031 4.055 0.068 C4 #12 C1 #9 3.592 0.024 0.339 -0.314 1.785 4.095 0.067 C5 #13 O1 #1 4.171 -0.049 0.016 -0.066 -23.569 3.747 0.067 C5 #13 N2 #5 3.640 -0.063 0.114 -0.177 -20.054 3.795 0.067 C5 #13 C1 #9 2.957 1.119 2.018 -0.898 31.121 3.961 0.068 C5 #13 C3 #11 3.590 0.016 0.320 -0.304 11.011 4.075 0.067 C6 #14 N2 #5 4.281 -0.047 0.014 -0.061 0.000 3.795 0.067 C6 #14 N5 #8 3.752 -0.065 0.120 -0.184 0.000 3.914 0.070 C6 #14 C1 #9 4.331 -0.054 0.021 -0.075 0.000 3.961 0.068 C6 #14 C2 #10 3.722 -0.033 0.207 -0.240 0.000 4.075 0.067 C6 #14 C3 #11 4.584 -0.047 0.014 -0.061 0.000 4.075 0.067 C6 #14 C4 #12 3.040 1.110 1.996 -0.886 0.000 4.075 0.067 C7 #15 N2 #5 4.388 -0.042 0.010 -0.052 0.000 3.795 0.067 C7 #15 N5 #8 3.059 0.607 1.298 -0.691 0.000 3.914 0.070 C7 #15 C1 #9 3.619 -0.034 0.210 -0.244 0.000 3.961 0.068 C7 #15 C2 #10 3.340 0.251 0.735 -0.484 0.000 4.075 0.067 C7 #15 C3 #11 4.374 -0.057 0.027 -0.084 0.000 4.075 0.067 C7 #15 C4 #12 3.329 0.269 0.764 -0.495 0.000 4.075 0.067 C8 #16 O1 #1 2.824 0.970 1.801 -0.831 -14.823 3.747 0.067 C8 #16 N3 #6 4.182 -0.063 0.035 -0.098 1.121 3.961 0.070 C8 #16 C2 #10 3.722 -0.033 0.207 -0.240 -4.689 4.075 0.067 C8 #16 C5 #13 3.722 -0.058 0.138 -0.196 10.414 3.938 0.068 C8 #16 C7 #15 4.077 -0.065 0.043 -0.108 0.000 3.938 0.068 H1 #17 N3 #6 2.641 0.200 0.488 -0.288 1.586 3.299 0.034 H1 #17 C1 #9 2.785 0.062 0.259 -0.197 22.609 3.299 0.033 H1 #17 C2 #10 2.928 0.033 0.199 -0.167 -9.499 3.403 0.031 H1 #17 C6 #14 2.541 0.322 0.665 -0.343 0.000 3.276 0.033 H1 #17 C7 #15 3.364 -0.032 0.024 -0.056 0.000 3.276 0.033 H1 #17 C8 #16 2.893 0.006 0.154 -0.149 9.143 3.276 0.033 H2 #18 C2 #10 3.258 0.027 0.159 -0.132 -2.672 3.793 0.025 H2 #18 C3 #11 3.196 0.049 0.199 -0.150 3.524 3.793 0.025 H2 #18 C5 #13 2.892 0.155 0.387 -0.232 6.675 3.599 0.028 H2 #18 C6 #14 2.900 0.147 0.375 -0.228 0.000 3.599 0.028 H2 #18 C7 #15 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H3 #19 N3 #6 2.828 0.263 0.551 -0.288 0.000 3.633 0.028 H3 #19 N4 #7 3.408 -0.020 0.070 -0.089 0.000 3.667 0.028 H3 #19 C4 #12 2.919 0.269 0.537 -0.268 0.000 3.793 0.025 H3 #19 C7 #15 2.753 0.334 0.653 -0.319 0.000 3.599 0.028 H3 #19 H2 #18 2.404 0.104 0.274 -0.170 0.000 2.970 0.022 H4 #20 N3 #6 3.439 -0.024 0.057 -0.081 0.000 3.633 0.028 H4 #20 N4 #7 2.670 0.627 1.059 -0.432 0.000 3.667 0.028 H4 #20 C7 #15 2.793 0.272 0.562 -0.291 0.000 3.599 0.028 H4 #20 H1 #17 2.828 -0.021 0.018 -0.039 0.000 2.792 0.021 H5 #21 N3 #6 2.728 0.435 0.797 -0.362 0.000 3.633 0.028 H5 #21 N4 #7 2.722 0.493 0.874 -0.381 0.000 3.667 0.028 H5 #21 C2 #10 3.810 -0.025 0.023 -0.048 0.000 3.793 0.025 H5 #21 C4 #12 3.145 0.073 0.239 -0.166 0.000 3.793 0.025 H5 #21 C7 #15 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H5 #21 H1 #17 2.393 0.025 0.141 -0.115 0.000 2.792 0.021 H5 #21 H2 #18 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H6 #22 N3 #6 3.426 -0.024 0.060 -0.083 0.000 3.633 0.028 H6 #22 N4 #7 2.741 0.452 0.817 -0.365 0.000 3.667 0.028 H6 #22 N5 #8 3.461 -0.029 0.043 -0.072 0.000 3.563 0.030 H6 #22 C6 #14 2.766 0.312 0.621 -0.309 0.000 3.599 0.028 H6 #22 H3 #19 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H6 #22 H4 #20 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 H7 #23 N3 #6 2.774 0.347 0.673 -0.326 0.000 3.633 0.028 H7 #23 N4 #7 3.440 -0.022 0.062 -0.084 0.000 3.667 0.028 H7 #23 C2 #10 3.807 -0.025 0.023 -0.048 0.000 3.793 0.025 H7 #23 C4 #12 3.180 0.056 0.210 -0.155 0.000 3.793 0.025 H7 #23 C6 #14 2.772 0.302 0.607 -0.305 0.000 3.599 0.028 H7 #23 H2 #18 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 H7 #23 H3 #19 2.558 0.021 0.136 -0.114 0.000 2.970 0.022 H8 #24 N3 #6 2.727 0.438 0.801 -0.364 0.000 3.633 0.028 H8 #24 N4 #7 2.781 0.371 0.704 -0.332 0.000 3.667 0.028 H8 #24 N5 #8 2.804 0.232 0.513 -0.281 0.000 3.563 0.030 H8 #24 C1 #9 3.202 0.006 0.131 -0.125 0.000 3.633 0.027 H8 #24 C2 #10 3.165 0.063 0.222 -0.159 0.000 3.793 0.025 H8 #24 C4 #12 3.656 -0.023 0.039 -0.063 0.000 3.793 0.025 H8 #24 C6 #14 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H8 #24 C8 #16 3.707 -0.027 0.019 -0.046 0.000 3.599 0.028 H9 #25 N4 #7 2.618 0.789 1.278 -0.489 0.000 3.667 0.028 H9 #25 C1 #9 3.344 -0.017 0.078 -0.094 0.000 3.633 0.027 H9 #25 C5 #13 3.826 -0.025 0.013 -0.038 0.000 3.599 0.028 H10 #26 O1 #1 2.530 0.384 0.773 -0.390 0.000 3.280 0.036 H10 #26 N4 #7 3.374 -0.017 0.079 -0.096 0.000 3.667 0.028 H10 #26 C1 #9 2.627 0.672 1.118 -0.446 0.000 3.633 0.027 H10 #26 C2 #10 4.008 -0.022 0.012 -0.034 0.000 3.793 0.025 H11 #27 O1 #1 3.168 -0.035 0.056 -0.091 0.000 3.280 0.036 H11 #27 N4 #7 2.860 0.248 0.526 -0.278 0.000 3.667 0.028 H11 #27 C1 #9 2.935 0.137 0.357 -0.219 0.000 3.633 0.027 H11 #27 H1 #17 2.911 -0.020 0.012 -0.032 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-((1-AMIDINIOHYDRAZONO)ETHYL)-5-METHYL-1-PYRAZOLECARBOXAMI 981051421 New Structure Name/Conformational Index: SOHXOC RING 1 HAS 1 SUBRINGS SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CGD+ C2 #2 C=N C3 #3 CR C4 #4 C=C C5 #5 C=C C6 #6 CR C7 #7 C=N C8 #8 CGD+ N1 #9 NGD+ N2 #10 NGD+ N3 #11 NGD+ N4 #12 N=C N5 #13 N=C N6 #14 NGD+ N7 #15 NGD+ N8 #16 NGD+ H1 #17 HGD+ H2 #18 HC H3 #19 HGD+ H4 #20 HGD+ H5 #21 HGD+ H6 #22 HGD+ H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HGD+ H14 #30 HGD+ H15 #31 HGD+ H16 #32 HGD+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 57 C2 #2 3 C3 #3 1 C4 #4 2 C5 #5 2 C6 #6 1 C7 #7 3 C8 #8 57 N1 #9 56 N2 #10 56 N3 #11 56 N4 #12 9 N5 #13 9 N6 #14 56 N7 #15 56 N8 #16 56 H1 #17 36 H2 #18 5 H3 #19 36 H4 #20 36 H5 #21 36 H6 #22 36 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 36 H14 #30 36 H15 #31 36 H16 #32 36 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 N1 #9 0.333 N2 #10 0.333 N3 #11 0.333 N4 #12 0.000 N5 #13 0.000 N6 #14 0.333 N7 #15 0.333 N8 #16 0.333 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 1.200 C2 #2 0.375 C3 #3 0.061 C4 #4 0.029 C5 #5 0.165 C6 #6 0.138 C7 #7 0.376 C8 #8 1.200 N1 #9 -0.967 N2 #10 -0.967 N3 #11 -0.649 N4 #12 -0.318 N5 #13 -0.318 N6 #14 -0.502 N7 #15 -0.967 N8 #16 -0.967 H1 #17 0.450 H2 #18 0.060 H3 #19 0.450 H4 #20 0.450 H5 #21 0.450 H6 #22 0.450 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.450 H14 #30 0.450 H15 #31 0.450 H16 #32 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -153.83104 Bond Stretching 3.98062 Angle Bending 20.09082 Out-of-Plane Bending 0.07327 Stretch-Bend 1.04068 Bond Torsion Rotatable Bonds 3.76444 Ring Bonds 1.20223 Total Torsion 4.96668 Nonbonded vdW Repulsion 38.06773 vdW Attraction -24.65747 Net vdW 13.41026 Electrostatic -197.39337 RMS gradient = 2.54E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #9 57 56 0 1.337 1.383 -0.046 0.676 4.137 C1 #1 N2 #10 57 56 0 1.336 1.383 -0.047 0.729 4.137 C1 #1 N3 #11 57 56 0 1.371 1.383 -0.012 0.043 4.137 C2 #2 C3 #3 3 1 0 1.512 1.492 0.020 0.120 4.190 C2 #2 C4 #4 3 2 1 1.483 1.468 0.015 0.072 4.565 C2 #2 N4 #12 3 9 0 1.308 1.290 0.018 0.238 10.077 C3 #3 H7 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 H8 #24 1 5 0 1.092 1.093 -0.001 0.000 4.766 C3 #3 H9 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #4 C5 #5 2 2 0 1.346 1.333 0.013 0.105 9.505 C4 #4 C7 #7 2 3 1 1.456 1.468 -0.012 0.045 4.565 C5 #5 C6 #6 2 1 0 1.487 1.482 0.005 0.007 4.539 C5 #5 N6 #14 2 56 0 1.390 1.365 0.025 0.259 6.246 C6 #6 H10 #26 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #6 H11 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #6 H12 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #7 N5 #13 3 9 0 1.290 1.290 0.000 0.000 10.077 C7 #7 H2 #18 3 5 0 1.099 1.101 -0.002 0.002 4.650 C8 #8 N6 #14 57 56 0 1.395 1.383 0.012 0.044 4.137 C8 #8 N7 #15 57 56 0 1.343 1.383 -0.040 0.511 4.137 C8 #8 N8 #16 57 56 0 1.347 1.383 -0.036 0.424 4.137 N1 #9 H3 #19 56 36 0 1.014 1.017 -0.003 0.005 6.490 N1 #9 H4 #20 56 36 0 1.012 1.017 -0.005 0.012 6.490 N2 #10 H5 #21 56 36 0 1.012 1.017 -0.005 0.012 6.490 N2 #10 H6 #22 56 36 0 1.011 1.017 -0.006 0.020 6.490 N3 #11 N4 #12 56 9 0 1.369 1.341 0.028 0.248 4.602 N3 #11 H1 #17 56 36 0 1.017 1.017 0.000 0.000 6.490 N5 #13 N6 #14 9 56 0 1.373 1.341 0.032 0.314 4.602 N7 #15 H13 #29 56 36 0 1.006 1.017 -0.011 0.058 6.490 N7 #15 H14 #30 56 36 0 1.013 1.017 -0.004 0.007 6.490 N8 #16 H15 #31 56 36 0 1.016 1.017 -0.001 0.001 6.490 N8 #16 H16 #32 56 36 0 1.009 1.017 -0.008 0.028 6.490 TOTAL BOND STRAIN ENERGY = 3.9806 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 N2 56 57 56 0 119.270 120.010 -0.740 0.016 1.342 N1 C1 #1 N3 56 57 56 0 120.597 120.010 0.587 0.010 1.342 N2 C1 #1 N3 56 57 56 0 120.133 120.010 0.123 0.000 1.342 C3 C2 #2 C4 1 3 2 1 118.350 116.853 1.497 0.054 1.106 C3 C2 #2 N4 1 3 9 0 123.175 119.788 3.387 0.240 0.978 C4 C2 #2 N4 2 3 9 1 118.462 122.253 -3.791 0.269 0.831 C2 C3 #3 H7 3 1 5 0 109.489 108.385 1.104 0.017 0.650 C2 C3 #3 H8 3 1 5 0 111.780 108.385 3.395 0.160 0.650 C2 C3 #3 H9 3 1 5 0 109.650 108.385 1.265 0.023 0.650 H7 C3 #3 H8 5 1 5 0 109.320 108.836 0.484 0.003 0.516 H7 C3 #3 H9 5 1 5 0 109.445 108.836 0.609 0.004 0.516 H8 C3 #3 H9 5 1 5 0 107.109 108.836 -1.727 0.034 0.516 C2 C4 #4 C5 3 2 2 1 131.872 111.297 20.575 4.331 0.545 C2 C4 #4 C7 3 2 3 2 124.407 120.370 4.037 0.296 0.853 C5 C4 #4 C7 2 2 3 1 103.663 111.297 -7.634 0.733 0.545 C4 C5 #5 C6 2 2 1 0 128.512 122.141 6.371 0.571 0.672 C4 C5 #5 N6 2 2 56 0 106.954 108.879 -1.925 0.102 1.234 C6 C5 #5 N6 1 2 56 0 124.362 117.192 7.170 1.077 1.006 C5 C6 #6 H10 2 1 5 0 110.681 110.292 0.389 0.002 0.632 C5 C6 #6 H11 2 1 5 0 110.605 110.292 0.313 0.001 0.632 C5 C6 #6 H12 2 1 5 0 112.111 110.292 1.819 0.045 0.632 H10 C6 #6 H11 5 1 5 0 109.458 108.836 0.622 0.004 0.516 H10 C6 #6 H12 5 1 5 0 107.868 108.836 -0.968 0.011 0.516 H11 C6 #6 H12 5 1 5 0 105.961 108.836 -2.875 0.095 0.516 C4 C7 #7 N5 2 3 9 1 113.415 122.253 -8.838 1.511 0.831 C4 C7 #7 H2 2 3 5 1 120.966 115.350 5.616 0.599 0.901 N5 C7 #7 H2 9 3 5 0 125.618 119.491 6.127 0.491 0.623 N6 C8 #8 N7 56 57 56 0 124.777 120.010 4.767 0.646 1.342 N6 C8 #8 N8 56 57 56 0 118.085 120.010 -1.925 0.110 1.342 N7 C8 #8 N8 56 57 56 0 117.132 120.010 -2.878 0.249 1.342 C1 N1 #9 H3 57 56 36 0 120.920 120.649 0.271 0.001 0.646 C1 N1 #9 H4 57 56 36 0 122.699 120.649 2.050 0.059 0.646 H3 N1 #9 H4 36 56 36 0 116.380 117.534 -1.154 0.013 0.450 C1 N2 #10 H5 57 56 36 0 117.886 120.649 -2.763 0.110 0.646 C1 N2 #10 H6 57 56 36 0 123.131 120.649 2.482 0.086 0.646 H5 N2 #10 H6 36 56 36 0 118.981 117.534 1.447 0.020 0.450 C1 N3 #11 N4 57 56 9 0 119.010 115.661 3.349 0.285 1.186 C1 N3 #11 H1 57 56 36 0 116.723 120.649 -3.926 0.224 0.646 N4 N3 #11 H1 9 56 36 0 124.267 120.258 4.009 0.234 0.683 C2 N4 #12 N3 3 9 56 0 118.256 109.289 8.967 2.272 1.375 C7 N5 #13 N6 3 9 56 0 103.883 109.289 -5.406 0.914 1.375 C5 N6 #14 C8 2 56 57 0 130.904 118.607 12.297 3.118 1.029 C5 N6 #14 N5 2 56 9 0 112.023 116.311 -4.288 0.490 1.181 C8 N6 #14 N5 57 56 9 0 117.072 115.661 1.411 0.051 1.186 C8 N7 #15 H13 57 56 36 0 123.628 120.649 2.979 0.123 0.646 C8 N7 #15 H14 57 56 36 0 120.146 120.649 -0.503 0.004 0.646 H13 N7 #15 H14 36 56 36 0 116.036 117.534 -1.498 0.022 0.450 C8 N8 #16 H15 57 56 36 0 117.111 120.649 -3.538 0.182 0.646 C8 N8 #16 H16 57 56 36 0 124.047 120.649 3.398 0.160 0.646 H15 N8 #16 H16 36 56 36 0 118.831 117.534 1.297 0.016 0.450 TOTAL ANGLE STRAIN ENERGY = 20.0908 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 N2 56 57 56 0 119.270 -0.740 -0.046 0.036 0.431 N2 C1 #1 N1 56 57 56 0 119.270 -0.740 -0.047 0.038 0.431 N1 C1 #1 N3 56 57 56 0 120.597 0.587 -0.046 -0.029 0.431 N3 C1 #1 N1 56 57 56 0 120.597 0.587 -0.012 -0.008 0.431 N2 C1 #1 N3 56 57 56 0 120.133 0.123 -0.047 -0.006 0.431 N3 C1 #1 N2 56 57 56 0 120.133 0.123 -0.012 -0.002 0.431 C3 C2 #2 C4 1 3 2 2 118.350 1.497 0.020 0.019 0.246 C4 C2 #2 C3 2 3 1 2 118.350 1.497 0.015 0.023 0.409 C3 C2 #2 N4 1 3 9 0 123.175 3.387 0.020 0.052 0.300 N4 C2 #2 C3 9 3 1 0 123.175 3.387 0.018 0.047 0.300 C4 C2 #2 N4 2 3 9 1 118.462 -3.791 0.015 -0.033 0.227 N4 C2 #2 C4 9 3 2 1 118.462 -3.791 0.018 -0.107 0.610 C2 C3 #3 H7 3 1 5 0 109.489 1.104 0.020 0.009 0.157 H7 C3 #3 C2 5 1 3 0 109.489 1.104 0.000 0.000 0.115 C2 C3 #3 H8 3 1 5 0 111.780 3.395 0.020 0.027 0.157 H8 C3 #3 C2 5 1 3 0 111.780 3.395 -0.001 -0.001 0.115 C2 C3 #3 H9 3 1 5 0 109.650 1.265 0.020 0.010 0.157 H9 C3 #3 C2 5 1 3 0 109.650 1.265 0.001 0.000 0.115 H7 C3 #3 H8 5 1 5 0 109.320 0.484 0.000 0.000 0.115 H8 C3 #3 H7 5 1 5 0 109.320 0.484 -0.001 0.000 0.115 H7 C3 #3 H9 5 1 5 0 109.445 0.609 0.000 0.000 0.115 H9 C3 #3 H7 5 1 5 0 109.445 0.609 0.001 0.000 0.115 H8 C3 #3 H9 5 1 5 0 107.109 -1.727 -0.001 0.000 0.115 H9 C3 #3 H8 5 1 5 0 107.109 -1.727 0.001 -0.001 0.115 C2 C4 #4 C5 3 2 2 2 131.872 20.575 0.015 0.087 0.112 C5 C4 #4 C2 2 2 3 2 131.872 20.575 0.013 0.100 0.155 C2 C4 #4 C7 3 2 3 3 124.407 4.037 0.015 0.046 0.300 C7 C4 #4 C2 3 2 3 3 124.407 4.037 -0.012 -0.035 0.300 C5 C4 #4 C7 2 2 3 2 103.663 -7.634 0.013 -0.037 0.155 C7 C4 #4 C5 3 2 2 2 103.663 -7.634 -0.012 0.025 0.112 C4 C5 #5 C6 2 2 1 0 128.512 6.371 0.013 0.041 0.207 C6 C5 #5 C4 1 2 2 0 128.512 6.371 0.005 0.015 0.203 C4 C5 #5 N6 2 2 56 0 106.954 -1.925 0.013 -0.018 0.300 N6 C5 #5 C4 56 2 2 0 106.954 -1.925 0.025 -0.036 0.300 C6 C5 #5 N6 1 2 56 0 124.362 7.170 0.005 0.025 0.300 N6 C5 #5 C6 56 2 1 0 124.362 7.170 0.025 0.133 0.300 C5 C6 #6 H10 2 1 5 0 110.681 0.389 0.005 0.001 0.234 H10 C6 #6 C5 5 1 2 0 110.681 0.389 0.001 0.000 0.088 C5 C6 #6 H11 2 1 5 0 110.605 0.313 0.005 0.001 0.234 H11 C6 #6 C5 5 1 2 0 110.605 0.313 0.001 0.000 0.088 C5 C6 #6 H12 2 1 5 0 112.111 1.819 0.005 0.005 0.234 H12 C6 #6 C5 5 1 2 0 112.111 1.819 0.000 0.000 0.088 H10 C6 #6 H11 5 1 5 0 109.458 0.622 0.001 0.000 0.115 H11 C6 #6 H10 5 1 5 0 109.458 0.622 0.001 0.000 0.115 H10 C6 #6 H12 5 1 5 0 107.868 -0.968 0.001 0.000 0.115 H12 C6 #6 H10 5 1 5 0 107.868 -0.968 0.000 0.000 0.115 H11 C6 #6 H12 5 1 5 0 105.961 -2.875 0.001 -0.001 0.115 H12 C6 #6 H11 5 1 5 0 105.961 -2.875 0.000 0.000 0.115 C4 C7 #7 N5 2 3 9 1 113.415 -8.838 -0.012 0.058 0.227 N5 C7 #7 C4 9 3 2 1 113.415 -8.838 0.000 0.001 0.610 C4 C7 #7 H2 2 3 5 1 120.966 5.616 -0.012 -0.066 0.407 H2 C7 #7 C4 5 3 2 1 120.966 5.616 -0.002 -0.005 0.159 N5 C7 #7 H2 9 3 5 0 125.618 6.127 0.000 0.000 0.669 H2 C7 #7 N5 5 3 9 0 125.618 6.127 -0.002 -0.001 0.037 N6 C8 #8 N7 56 57 56 0 124.777 4.767 0.012 0.064 0.431 N7 C8 #8 N6 56 57 56 0 124.777 4.767 -0.040 -0.206 0.431 N6 C8 #8 N8 56 57 56 0 118.085 -1.925 0.012 -0.026 0.431 N8 C8 #8 N6 56 57 56 0 118.085 -1.925 -0.036 0.076 0.431 N7 C8 #8 N8 56 57 56 0 117.132 -2.878 -0.040 0.124 0.431 N8 C8 #8 N7 56 57 56 0 117.132 -2.878 -0.036 0.113 0.431 C1 N1 #9 H3 57 56 36 0 120.920 0.271 -0.046 -0.002 0.068 H3 N1 #9 C1 36 56 57 0 120.920 0.271 -0.003 0.000 0.108 C1 N1 #9 H4 57 56 36 0 122.699 2.050 -0.046 -0.016 0.068 H4 N1 #9 C1 36 56 57 0 122.699 2.050 -0.005 -0.003 0.108 H3 N1 #9 H4 36 56 36 0 116.380 -1.154 -0.003 0.001 0.101 H4 N1 #9 H3 36 56 36 0 116.380 -1.154 -0.005 0.001 0.101 C1 N2 #10 H5 57 56 36 0 117.886 -2.763 -0.047 0.022 0.068 H5 N2 #10 C1 36 56 57 0 117.886 -2.763 -0.005 0.004 0.108 C1 N2 #10 H6 57 56 36 0 123.131 2.482 -0.047 -0.020 0.068 H6 N2 #10 C1 36 56 57 0 123.131 2.482 -0.006 -0.004 0.108 H5 N2 #10 H6 36 56 36 0 118.981 1.447 -0.005 -0.002 0.101 H6 N2 #10 H5 36 56 36 0 118.981 1.447 -0.006 -0.002 0.101 C1 N3 #11 N4 57 56 9 0 119.010 3.349 -0.012 -0.030 0.300 N4 N3 #11 C1 9 56 57 0 119.010 3.349 0.028 0.071 0.300 C1 N3 #11 H1 57 56 36 0 116.723 -3.926 -0.012 0.008 0.068 H1 N3 #11 C1 36 56 57 0 116.723 -3.926 0.000 0.000 0.108 N4 N3 #11 H1 9 56 36 0 124.267 4.009 0.028 0.085 0.300 H1 N3 #11 N4 36 56 9 0 124.267 4.009 0.000 0.000 0.100 C2 N4 #12 N3 3 9 56 0 118.256 8.967 0.018 0.125 0.300 N3 N4 #12 C2 56 9 3 0 118.256 8.967 0.028 0.190 0.300 C7 N5 #13 N6 3 9 56 0 103.883 -5.406 0.000 0.000 0.300 N6 N5 #13 C7 56 9 3 0 103.883 -5.406 0.032 -0.129 0.300 C5 N6 #14 C8 2 56 57 0 130.904 12.297 0.025 0.228 0.300 C8 N6 #14 C5 57 56 2 0 130.904 12.297 0.012 0.115 0.300 C5 N6 #14 N5 2 56 9 0 112.023 -4.288 0.025 -0.079 0.300 N5 N6 #14 C5 9 56 2 0 112.023 -4.288 0.032 -0.103 0.300 C8 N6 #14 N5 57 56 9 0 117.072 1.411 0.012 0.013 0.300 N5 N6 #14 C8 9 56 57 0 117.072 1.411 0.032 0.034 0.300 C8 N7 #15 H13 57 56 36 0 123.628 2.979 -0.040 -0.020 0.068 H13 N7 #15 C8 36 56 57 0 123.628 2.979 -0.011 -0.009 0.108 C8 N7 #15 H14 57 56 36 0 120.146 -0.503 -0.040 0.003 0.068 H14 N7 #15 C8 36 56 57 0 120.146 -0.503 -0.004 0.001 0.108 H13 N7 #15 H14 36 56 36 0 116.036 -1.498 -0.011 0.004 0.101 H14 N7 #15 H13 36 56 36 0 116.036 -1.498 -0.004 0.001 0.101 C8 N8 #16 H15 57 56 36 0 117.111 -3.538 -0.036 0.022 0.068 H15 N8 #16 C8 36 56 57 0 117.111 -3.538 -0.001 0.001 0.108 C8 N8 #16 H16 57 56 36 0 124.047 3.398 -0.036 -0.021 0.068 H16 N8 #16 C8 36 56 57 0 124.047 3.398 -0.008 -0.007 0.108 H15 N8 #16 H16 36 56 36 0 118.831 1.297 -0.001 0.000 0.101 H16 N8 #16 H15 36 56 36 0 118.831 1.297 -0.008 -0.003 0.101 TOTAL STRETCH-BEND STRAIN ENERGY = 1.0407 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N2 N3 #11 56 57 56 56 0.000 0.000 0.158 N1 C1 N3 N2 #10 56 57 56 56 0.000 0.000 0.158 N2 C1 N3 N1 #9 56 57 56 56 0.000 0.000 0.158 C3 C2 C4 N4 #12 1 3 2 9 -1.113 0.004 0.130 C3 C2 N4 C4 #4 1 3 9 2 1.170 0.004 0.130 C4 C2 N4 C3 #3 2 3 9 1 -1.114 0.004 0.130 C2 C4 C5 C7 #7 3 2 2 3 2.683 0.003 0.020 C2 C4 C7 C5 #5 3 2 3 2 -2.421 0.003 0.020 C5 C4 C7 C2 #2 2 2 3 3 2.056 0.002 0.020 C4 C5 C6 N6 #14 2 2 1 56 4.468 0.009 0.020 C4 C5 N6 C6 #6 2 2 56 1 -3.653 0.006 0.020 C6 C5 N6 C4 #4 1 2 56 2 4.234 0.008 0.020 C4 C7 N5 H2 #18 2 3 9 5 -0.099 0.000 0.081 C4 C7 H2 N5 #13 2 3 5 9 0.106 0.000 0.081 N5 C7 H2 C4 #4 9 3 5 2 -0.112 0.000 0.081 N6 C8 N7 N8 #16 56 57 56 56 -0.759 0.002 0.158 N6 C8 N8 N7 #15 56 57 56 56 0.707 0.002 0.158 N7 C8 N8 N6 #14 56 57 56 56 -0.700 0.002 0.158 C1 N1 H3 H4 #20 57 56 36 36 -0.282 0.000 0.020 C1 N1 H4 H3 #19 57 56 36 36 0.288 0.000 0.020 H3 N1 H4 C1 #1 36 56 36 57 -0.270 0.000 0.020 C1 N2 H5 H6 #22 57 56 36 36 0.412 0.000 0.020 C1 N2 H6 H5 #21 57 56 36 36 -0.435 0.000 0.020 H5 N2 H6 C1 #1 36 56 36 57 0.417 0.000 0.020 C1 N3 N4 H1 #17 57 56 9 36 -0.330 0.000 0.020 C1 N3 H1 N4 #12 57 56 36 9 0.323 0.000 0.020 N4 N3 H1 C1 #1 9 56 36 57 -0.349 0.000 0.020 C5 N6 C8 N5 #13 2 56 57 9 0.287 0.000 0.020 C5 N6 N5 C8 #8 2 56 9 57 -0.234 0.000 0.020 C8 N6 N5 C5 #5 57 56 9 2 0.244 0.000 0.020 C8 N7 H13 H14 #30 57 56 36 36 -4.501 0.009 0.020 C8 N7 H14 H13 #29 57 56 36 36 4.334 0.008 0.020 H13 N7 H14 C8 #8 36 56 36 57 -4.170 0.008 0.020 C8 N8 H15 H16 #32 57 56 36 36 1.019 0.000 0.020 C8 N8 H16 H15 #31 57 56 36 36 -1.094 0.001 0.020 H15 N8 H16 C8 #8 36 56 36 57 1.035 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0733 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N3 #11 N4 #12 C2 57 56 9 3 0 179.839 0.000 0.000 4.800 0.000 C2 C4 #4 C5 #5 C6 3 2 2 1 0 -4.179 0.064 0.000 12.000 0.000 C2 C4 #4 C5 #5 N6 3 2 2 56 0 -179.508 0.001 0.000 12.000 0.000 C2 C4 #4 C7 #7 N5 3 2 3 9 1 178.893 0.001 0.000 2.500 0.000 C2 C4 #4 C7 #7 H2 3 2 3 5 1 -1.223 0.001 0.000 2.500 0.000 C2 N4 #12 N3 #11 H1 3 9 56 36 0 0.238 0.000 0.000 4.800 0.000 C3 C2 #2 C4 #4 C5 1 3 2 2 1 -38.451 0.172 -0.325 1.553 -0.487 C3 C2 #2 C4 #4 C7 1 3 2 3 1 144.801 0.831 0.000 2.500 0.000 C3 C2 #2 N4 #12 N3 1 3 9 56 0 1.475 0.011 0.000 16.000 0.000 C4 C2 #2 C3 #3 H7 2 3 1 5 2 112.266 0.110 0.000 0.000 0.115 C4 C2 #2 C3 #3 H8 2 3 1 5 2 -9.021 0.109 0.000 0.000 0.115 C4 C2 #2 C3 #3 H9 2 3 1 5 2 -127.646 0.110 0.000 0.000 0.115 C4 C2 #2 N4 #12 N3 2 3 9 56 0 -179.856 0.000 0.000 16.000 0.000 C4 C5 #5 C6 #6 H10 2 2 1 5 0 109.476 -0.693 0.501 -0.410 -0.535 C4 C5 #5 C6 #6 H11 2 2 1 5 0 -129.036 -0.660 0.501 -0.410 -0.535 C4 C5 #5 C6 #6 H12 2 2 1 5 0 -11.012 -0.010 0.501 -0.410 -0.535 C4 C5 #5 N6 #14 C8 2 2 56 57 0 -177.686 0.008 0.000 4.800 0.000 C4 C5 #5 N6 #14 N5 2 2 56 9 0 2.623 0.010 0.000 4.800 0.000 C4 C7 #7 N5 #13 N6 2 3 9 56 0 0.169 0.000 0.000 16.000 0.000 C5 C4 #4 C2 #2 N4 2 2 3 9 1 142.815 0.912 0.296 1.514 0.481 C5 C4 #4 C7 #7 N5 2 2 3 9 1 1.385 0.777 0.296 1.514 0.481 C5 C4 #4 C7 #7 H2 2 2 3 5 1 -178.730 0.000 -0.295 2.024 -0.590 C5 N6 #14 C8 #8 N7 2 56 57 56 0 7.080 0.091 0.000 6.000 0.000 C5 N6 #14 C8 #8 N8 2 56 57 56 0 -173.780 0.070 0.000 6.000 0.000 C5 N6 #14 N5 #13 C7 2 56 9 3 0 -1.687 0.004 0.000 4.800 0.000 C6 C5 #5 C4 #4 C7 1 2 2 3 0 173.060 0.175 0.000 12.000 0.000 C6 C5 #5 N6 #14 C8 1 2 56 57 0 6.741 0.066 0.000 4.800 0.000 C6 C5 #5 N6 #14 N5 1 2 56 9 0 -172.950 0.072 0.000 4.800 0.000 C7 C4 #4 C2 #2 N4 3 2 3 9 1 -33.933 0.779 0.000 2.500 0.000 C7 C4 #4 C5 #5 N6 3 2 2 56 0 -2.269 0.019 0.000 12.000 0.000 C7 N5 #13 N6 #14 C8 3 9 56 57 0 178.576 0.003 0.000 4.800 0.000 N1 C1 #1 N2 #10 H5 56 57 56 36 0 179.418 0.001 0.000 4.688 0.107 N1 C1 #1 N2 #10 H6 56 57 56 36 0 -0.090 0.107 0.000 4.688 0.107 N1 C1 #1 N3 #11 N4 56 57 56 9 0 179.413 0.001 0.000 6.000 0.000 N1 C1 #1 N3 #11 H1 56 57 56 36 0 -0.957 0.108 0.000 4.688 0.107 N2 C1 #1 N1 #9 H3 56 57 56 36 0 0.040 0.107 0.000 4.688 0.107 N2 C1 #1 N1 #9 H4 56 57 56 36 0 179.705 0.000 0.000 4.688 0.107 N2 C1 #1 N3 #11 N4 56 57 56 9 0 -0.631 0.001 0.000 6.000 0.000 N2 C1 #1 N3 #11 H1 56 57 56 36 0 179.000 0.002 0.000 4.688 0.107 N3 C1 #1 N1 #9 H3 56 57 56 36 0 179.997 0.000 0.000 4.688 0.107 N3 C1 #1 N1 #9 H4 56 57 56 36 0 -0.338 0.107 0.000 4.688 0.107 N3 C1 #1 N2 #10 H5 56 57 56 36 0 -0.539 0.107 0.000 4.688 0.107 N3 C1 #1 N2 #10 H6 56 57 56 36 0 179.953 0.000 0.000 4.688 0.107 N4 C2 #2 C3 #3 H7 9 3 1 5 0 -69.064 0.366 0.000 0.400 0.300 N4 C2 #2 C3 #3 H8 9 3 1 5 0 169.649 0.034 0.000 0.400 0.300 N4 C2 #2 C3 #3 H9 9 3 1 5 0 51.024 0.258 0.000 0.400 0.300 N5 N6 #14 C8 #8 N7 9 56 57 56 0 -173.243 0.083 0.000 6.000 0.000 N5 N6 #14 C8 #8 N8 9 56 57 56 0 5.897 0.063 0.000 6.000 0.000 N6 C5 #5 C6 #6 H10 56 2 1 5 0 -75.939 0.000 0.000 0.000 0.000 N6 C5 #5 C6 #6 H11 56 2 1 5 0 45.549 0.000 0.000 0.000 0.000 N6 C5 #5 C6 #6 H12 56 2 1 5 0 163.574 0.000 0.000 0.000 0.000 N6 C8 #8 N7 #15 H13 56 57 56 36 0 6.698 0.168 0.000 4.688 0.107 N6 C8 #8 N7 #15 H14 56 57 56 36 0 -178.508 0.003 0.000 4.688 0.107 N6 C8 #8 N8 #16 H15 56 57 56 36 0 -0.523 0.107 0.000 4.688 0.107 N6 C8 #8 N8 #16 H16 56 57 56 36 0 -179.294 0.001 0.000 4.688 0.107 N6 N5 #13 C7 #7 H2 56 9 3 5 0 -179.710 0.000 0.000 16.000 0.000 N7 C8 #8 N8 #16 H15 56 57 56 36 0 178.683 0.003 0.000 4.688 0.107 N7 C8 #8 N8 #16 H16 56 57 56 36 0 -0.087 0.107 0.000 4.688 0.107 N8 C8 #8 N7 #15 H13 56 57 56 36 0 -172.449 0.085 0.000 4.688 0.107 N8 C8 #8 N7 #15 H14 56 57 56 36 0 2.344 0.114 0.000 4.688 0.107 TOTAL TORSION STRAIN ENERGY = 4.9667 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -180.219 13.410 38.068 -24.657 -197.393 3.764 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #2 C1 #1 3.546 -0.018 0.250 -0.268 31.136 3.938 0.068 C3 #3 C1 #1 4.156 -0.060 0.031 -0.092 5.780 3.914 0.068 C5 #5 C3 #3 3.208 0.515 1.143 -0.628 0.768 4.075 0.067 C6 #6 C2 #2 3.263 0.231 0.709 -0.478 3.892 3.961 0.068 C6 #6 C3 #3 3.317 0.137 0.551 -0.414 0.832 3.938 0.068 C7 #7 C3 #3 3.870 -0.067 0.091 -0.158 1.456 3.961 0.068 C7 #7 C6 #6 3.669 -0.046 0.177 -0.223 3.476 3.961 0.068 C8 #8 C4 #4 3.570 0.017 0.319 -0.302 2.377 4.055 0.066 C8 #8 C6 #6 3.150 0.363 0.918 -0.555 12.907 3.914 0.068 C8 #8 C7 #7 3.405 0.057 0.406 -0.349 32.492 3.938 0.068 N2 #10 C2 #2 4.014 -0.063 0.039 -0.102 -29.587 3.846 0.068 N3 #11 C3 #3 2.785 1.512 2.563 -1.051 -3.476 3.819 0.068 N3 #11 C4 #4 3.660 -0.039 0.181 -0.220 -1.254 3.975 0.064 N3 #11 C7 #7 4.354 -0.046 0.013 -0.060 -18.372 3.846 0.068 N4 #12 C5 #5 3.632 -0.023 0.232 -0.255 -3.545 4.015 0.066 N4 #12 C6 #6 4.407 -0.046 0.013 -0.059 -3.274 3.867 0.069 N4 #12 C7 #7 3.009 0.704 1.435 -0.731 -9.723 3.892 0.069 N4 #12 N1 #9 3.591 -0.067 0.119 -0.186 21.029 3.736 0.072 N4 #12 N2 #10 2.706 1.726 2.882 -1.156 27.778 3.736 0.072 N5 #13 C2 #2 3.698 -0.061 0.132 -0.193 -7.916 3.892 0.069 N5 #13 C6 #6 3.708 -0.064 0.118 -0.182 -2.912 3.867 0.069 N5 #13 N4 #12 4.241 -0.052 0.017 -0.069 7.825 3.789 0.072 N6 #14 C2 #2 3.665 -0.061 0.124 -0.185 -12.598 3.846 0.068 N7 #15 C4 #4 4.341 -0.052 0.020 -0.072 -2.105 3.975 0.064 N7 #15 C5 #5 3.075 0.652 1.331 -0.679 -12.697 3.975 0.064 N7 #15 C6 #6 3.048 0.421 1.010 -0.589 -14.318 3.819 0.068 N7 #15 N5 #13 3.627 -0.070 0.105 -0.174 20.823 3.736 0.072 N8 #16 C4 #4 4.500 -0.044 0.013 -0.057 -2.032 3.975 0.064 N8 #16 C5 #5 3.692 -0.045 0.162 -0.208 -10.601 3.975 0.064 N8 #16 C7 #7 3.921 -0.066 0.053 -0.119 -30.363 3.846 0.068 N8 #16 N5 #13 2.657 2.130 3.429 -1.299 28.280 3.736 0.072 H1 #17 C2 #2 2.580 0.282 0.604 -0.323 15.963 3.299 0.033 H1 #17 C3 #3 2.464 0.496 0.914 -0.418 3.626 3.276 0.033 H1 #17 N1 #9 2.521 0.208 0.511 -0.303 -42.140 3.146 0.036 H1 #17 N2 #10 3.241 -0.035 0.025 -0.059 -32.923 3.146 0.036 H2 #18 C2 #2 2.874 0.197 0.449 -0.251 1.915 3.633 0.027 H2 #18 C5 #5 3.246 0.031 0.166 -0.135 0.747 3.793 0.025 H2 #18 N4 #12 2.846 0.129 0.363 -0.234 -2.188 3.489 0.031 H2 #18 N6 #14 3.172 -0.024 0.081 -0.105 -2.327 3.409 0.033 H3 #19 N2 #10 2.529 0.197 0.494 -0.297 -42.011 3.146 0.036 H3 #19 N3 #11 3.277 -0.034 0.021 -0.055 -21.853 3.146 0.036 H4 #20 N2 #10 3.241 -0.035 0.025 -0.059 -32.918 3.146 0.036 H4 #20 N3 #11 2.603 0.112 0.359 -0.247 -27.403 3.146 0.036 H4 #20 H1 #17 2.353 -0.006 0.080 -0.086 27.982 2.614 0.022 H5 #21 C2 #2 3.577 -0.027 0.011 -0.039 15.435 3.299 0.033 H5 #21 N1 #9 3.212 -0.035 0.028 -0.063 -33.215 3.146 0.036 H5 #21 N3 #11 2.514 0.218 0.526 -0.308 -28.349 3.146 0.036 H5 #21 N4 #12 2.318 -0.006 0.061 -0.068 -20.064 2.561 0.018 H6 #22 N1 #9 2.562 0.155 0.428 -0.273 -41.474 3.146 0.036 H6 #22 N3 #11 3.281 -0.034 0.021 -0.055 -21.822 3.146 0.036 H6 #22 H3 #19 2.365 -0.008 0.075 -0.083 27.843 2.614 0.022 H7 #23 C4 #4 3.233 0.035 0.174 -0.139 0.000 3.793 0.025 H7 #23 C5 #5 3.695 -0.024 0.034 -0.058 0.000 3.793 0.025 H7 #23 C6 #6 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H7 #23 N3 #11 2.889 0.056 0.248 -0.192 0.000 3.409 0.033 H7 #23 N4 #12 2.860 0.117 0.344 -0.227 0.000 3.489 0.031 H7 #23 H1 #17 2.408 0.020 0.130 -0.111 0.000 2.792 0.021 H8 #24 C4 #4 2.644 0.908 1.413 -0.505 0.000 3.793 0.025 H8 #24 C5 #5 2.885 0.317 0.607 -0.289 0.000 3.793 0.025 H8 #24 C6 #6 2.803 0.257 0.541 -0.284 0.000 3.599 0.028 H8 #24 N4 #12 3.369 -0.030 0.049 -0.078 0.000 3.489 0.031 H9 #25 C4 #4 3.330 0.008 0.123 -0.115 0.000 3.793 0.025 H9 #25 N3 #11 2.680 0.260 0.572 -0.312 0.000 3.409 0.033 H9 #25 N4 #12 2.754 0.232 0.521 -0.289 0.000 3.489 0.031 H9 #25 H1 #17 2.160 0.214 0.437 -0.223 0.000 2.792 0.021 H10 #26 C2 #2 3.874 -0.024 0.012 -0.036 0.000 3.633 0.027 H10 #26 C3 #3 3.617 -0.028 0.026 -0.054 0.000 3.599 0.028 H10 #26 C4 #4 3.197 0.049 0.198 -0.149 0.000 3.793 0.025 H10 #26 C8 #8 3.334 -0.022 0.066 -0.089 0.000 3.563 0.029 H10 #26 N6 #14 2.975 0.017 0.176 -0.159 0.000 3.409 0.033 H10 #26 N7 #15 2.957 0.024 0.190 -0.166 0.000 3.409 0.033 H10 #26 H8 #24 2.807 -0.018 0.044 -0.062 0.000 2.970 0.022 H11 #27 C4 #4 3.295 0.017 0.139 -0.123 0.000 3.793 0.025 H11 #27 C8 #8 3.034 0.042 0.206 -0.164 0.000 3.563 0.029 H11 #27 N6 #14 2.788 0.129 0.371 -0.242 0.000 3.409 0.033 H11 #27 N7 #15 2.721 0.203 0.486 -0.283 0.000 3.409 0.033 H12 #28 C2 #2 2.930 0.142 0.363 -0.222 0.000 3.633 0.027 H12 #28 C3 #3 2.722 0.392 0.735 -0.343 0.000 3.599 0.028 H12 #28 C4 #4 2.744 0.600 0.999 -0.399 0.000 3.793 0.025 H12 #28 N6 #14 3.430 -0.033 0.030 -0.063 0.000 3.409 0.033 H12 #28 H7 #23 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 H12 #28 H8 #24 2.404 0.104 0.275 -0.170 0.000 2.970 0.022 H13 #29 C5 #5 2.891 0.050 0.230 -0.181 8.373 3.403 0.031 H13 #29 C6 #6 2.432 0.587 1.041 -0.454 8.320 3.276 0.033 H13 #29 N6 #14 2.716 0.032 0.220 -0.187 -20.325 3.146 0.036 H13 #29 N8 #16 3.233 -0.035 0.025 -0.060 -33.003 3.146 0.036 H13 #29 H10 #26 2.140 0.245 0.482 -0.237 0.000 2.792 0.021 H13 #29 H11 #27 2.159 0.216 0.440 -0.224 0.000 2.792 0.021 H14 #30 N6 #14 3.332 -0.032 0.017 -0.049 -16.626 3.146 0.036 H14 #30 N8 #16 2.487 0.261 0.591 -0.330 -42.695 3.146 0.036 H15 #31 C7 #7 3.510 -0.029 0.015 -0.044 15.768 3.299 0.033 H15 #31 N5 #13 2.229 0.011 0.098 -0.087 -20.854 2.561 0.018 H15 #31 N6 #14 2.488 0.260 0.590 -0.330 -22.153 3.146 0.036 H15 #31 N7 #15 3.205 -0.035 0.028 -0.064 -33.282 3.146 0.036 H16 #32 N6 #14 3.297 -0.033 0.020 -0.053 -16.797 3.146 0.036 H16 #32 N7 #15 2.550 0.170 0.452 -0.282 -41.674 3.146 0.036 H16 #32 H14 #30 2.319 0.001 0.095 -0.094 28.386 2.614 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-(3-METHYL-5-SULFAMOYL-1,3,4-THIADIAZOL-2(3H)-YLIDENE)ACET 981051421 New Structure Name/Conformational Index: SOJNEK RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S C1 #2 C=N N1 #3 N=C N2 #4 NC=N C2 #5 C=N S2 #6 SO2N O1 #7 O2S N3 #8 NSO2 O2 #9 O2S C3 #10 CR N4 #11 N=C C4 #12 C=ON O3 #13 O=CN C5 #14 CR H1 #15 HNSO H2 #16 HNSO H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 C1 #2 3 N1 #3 9 N2 #4 40 C2 #5 3 S2 #6 18 O1 #7 32 N3 #8 43 O2 #9 32 C3 #10 1 N4 #11 9 C4 #12 3 O3 #13 7 C5 #14 1 H1 #15 28 H2 #16 28 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 N2 #4 0.000 C2 #5 0.000 S2 #6 0.000 O1 #7 0.000 N3 #8 0.000 O2 #9 0.000 C3 #10 0.000 N4 #11 0.000 C4 #12 0.000 O3 #13 0.000 C5 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.282 C1 #2 0.614 N1 #3 -0.492 N2 #4 -0.377 C2 #5 0.641 S2 #6 1.415 O1 #7 -0.650 N3 #8 -0.978 O2 #9 -0.650 C3 #10 0.369 N4 #11 -0.661 C4 #12 0.720 O3 #13 -0.570 C5 #14 0.061 H1 #15 0.420 H2 #16 0.420 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -2.22514 Bond Stretching 0.72189 Angle Bending 14.19973 Out-of-Plane Bending 0.04644 Stretch-Bend 0.45827 Bond Torsion Rotatable Bonds 6.65865 Ring Bonds 0.42384 Total Torsion 7.08250 Nonbonded vdW Repulsion 21.81179 vdW Attraction -14.79053 Net vdW 7.02126 Electrostatic -31.75522 RMS gradient = 2.96E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 15 3 0 1.761 1.748 0.013 0.045 3.536 S1 #1 C2 #5 15 3 0 1.761 1.748 0.013 0.040 3.536 C1 #2 N1 #3 3 9 0 1.305 1.290 0.015 0.163 10.077 C1 #2 S2 #6 3 18 0 1.776 1.760 0.016 0.062 3.394 N1 #3 N2 #4 9 40 0 1.375 1.352 0.023 0.157 4.382 N2 #4 C2 #5 40 3 0 1.380 1.370 0.010 0.045 6.110 N2 #4 C3 #10 40 1 0 1.450 1.446 0.004 0.005 4.922 C2 #5 N4 #11 3 9 0 1.293 1.290 0.003 0.007 10.077 S2 #6 O1 #7 18 32 0 1.447 1.450 -0.003 0.007 10.748 S2 #6 N3 #8 18 43 0 1.694 1.710 -0.016 0.064 3.301 S2 #6 O2 #9 18 32 0 1.447 1.450 -0.003 0.008 10.748 N3 #8 H1 #15 43 28 0 1.021 1.028 -0.007 0.020 6.265 N3 #8 H2 #16 43 28 0 1.021 1.028 -0.007 0.019 6.265 C3 #10 H6 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #10 H7 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C3 #10 H8 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 N4 #11 C4 #12 9 3 1 1.369 1.364 0.005 0.010 6.273 C4 #12 O3 #13 3 7 0 1.226 1.222 0.004 0.014 12.950 C4 #12 C5 #14 3 1 0 1.505 1.492 0.013 0.049 4.190 C5 #14 H3 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #14 H4 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #14 H5 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.7219 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 3 15 3 0 87.977 95.424 -7.447 1.793 1.402 S1 C1 #2 N1 15 3 9 0 116.915 119.679 -2.764 0.177 1.036 S1 C1 #2 S2 15 3 18 0 122.186 118.034 4.152 0.389 1.061 N1 C1 #2 S2 9 3 18 0 120.899 114.698 6.201 0.904 1.121 C1 N1 #3 N2 3 9 40 0 108.415 109.440 -1.025 0.032 1.365 N1 N2 #4 C2 9 40 3 0 118.432 119.822 -1.390 0.047 1.106 N1 N2 #4 C3 9 40 1 0 117.337 113.198 4.139 0.439 1.203 C2 N2 #4 C3 3 40 1 0 122.632 118.319 4.313 0.398 1.007 S1 C2 #5 N2 15 3 40 0 107.995 117.388 -9.393 2.197 1.066 S1 C2 #5 N4 15 3 9 0 126.277 119.679 6.598 0.943 1.036 N2 C2 #5 N4 40 3 9 0 125.717 128.078 -2.361 0.105 0.844 C1 S2 #6 O1 3 18 32 0 107.389 103.453 3.936 0.514 1.557 C1 S2 #6 N3 3 18 43 0 108.960 101.747 7.213 1.462 1.350 C1 S2 #6 O2 3 18 32 0 107.417 103.453 3.964 0.521 1.557 O1 S2 #6 N3 32 18 43 0 105.244 108.548 -3.304 0.384 1.569 O1 S2 #6 O2 32 18 32 0 122.151 120.924 1.227 0.051 1.569 N3 S2 #6 O2 43 18 32 0 105.168 108.548 -3.380 0.402 1.569 S2 N3 #8 H1 18 43 28 0 109.278 116.881 -7.603 0.838 0.628 S2 N3 #8 H2 18 43 28 0 109.272 116.881 -7.609 0.839 0.628 H1 N3 #8 H2 28 43 28 0 112.558 112.596 -0.038 0.000 0.477 N2 C3 #10 H6 40 1 5 0 110.969 109.870 1.099 0.019 0.719 N2 C3 #10 H7 40 1 5 0 110.944 109.870 1.074 0.018 0.719 N2 C3 #10 H8 40 1 5 0 110.267 109.870 0.397 0.002 0.719 H6 C3 #10 H7 5 1 5 0 107.494 108.836 -1.342 0.021 0.516 H6 C3 #10 H8 5 1 5 0 108.731 108.836 -0.105 0.000 0.516 H7 C3 #10 H8 5 1 5 0 108.339 108.836 -0.497 0.003 0.516 C2 N4 #11 C4 3 9 3 1 118.406 111.488 6.918 1.202 1.204 N4 C4 #12 O3 9 3 7 1 123.983 127.084 -3.101 0.247 1.147 N4 C4 #12 C5 9 3 1 1 113.937 115.132 -1.195 0.033 1.038 O3 C4 #12 C5 7 3 1 0 121.974 124.410 -2.436 0.124 0.938 C4 C5 #14 H3 3 1 5 0 109.539 108.385 1.154 0.019 0.650 C4 C5 #14 H4 3 1 5 0 109.987 108.385 1.602 0.036 0.650 C4 C5 #14 H5 3 1 5 0 109.608 108.385 1.223 0.021 0.650 H3 C5 #14 H4 5 1 5 0 109.923 108.836 1.087 0.013 0.516 H3 C5 #14 H5 5 1 5 0 109.275 108.836 0.439 0.002 0.516 H4 C5 #14 H5 5 1 5 0 108.489 108.836 -0.347 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 14.1997 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 3 15 3 0 87.977 -7.447 0.013 -0.076 0.300 C2 S1 #1 C1 3 15 3 0 87.977 -7.447 0.013 -0.071 0.300 S1 C1 #2 N1 15 3 9 0 116.915 -2.764 0.013 -0.047 0.500 N1 C1 #2 S1 9 3 15 0 116.915 -2.764 0.015 -0.032 0.300 S1 C1 #2 S2 15 3 18 0 122.186 4.152 0.013 0.070 0.500 S2 C1 #2 S1 18 3 15 0 122.186 4.152 0.016 0.085 0.500 N1 C1 #2 S2 9 3 18 0 120.899 6.201 0.015 0.071 0.300 S2 C1 #2 N1 18 3 9 0 120.899 6.201 0.016 0.127 0.500 C1 N1 #3 N2 3 9 40 0 108.415 -1.025 0.015 -0.012 0.300 N2 N1 #3 C1 40 9 3 0 108.415 -1.025 0.023 -0.018 0.300 N1 N2 #4 C2 9 40 3 0 118.432 -1.390 0.023 -0.024 0.300 C2 N2 #4 N1 3 40 9 0 118.432 -1.390 0.010 -0.011 0.300 N1 N2 #4 C3 9 40 1 0 117.337 4.139 0.023 0.071 0.300 C3 N2 #4 N1 1 40 9 0 117.337 4.139 0.004 0.012 0.300 C2 N2 #4 C3 3 40 1 0 122.632 4.313 0.010 0.033 0.300 C3 N2 #4 C2 1 40 3 0 122.632 4.313 0.004 0.013 0.300 S1 C2 #5 N2 15 3 40 0 107.995 -9.393 0.013 -0.150 0.500 N2 C2 #5 S1 40 3 15 0 107.995 -9.393 0.010 -0.073 0.300 S1 C2 #5 N4 15 3 9 0 126.277 6.598 0.013 0.106 0.500 N4 C2 #5 S1 9 3 15 0 126.277 6.598 0.003 0.015 0.300 N2 C2 #5 N4 40 3 9 0 125.717 -2.361 0.010 -0.016 0.260 N4 C2 #5 N2 9 3 40 0 125.717 -2.361 0.003 -0.012 0.680 C1 S2 #6 O1 3 18 32 0 107.389 3.936 0.016 0.048 0.300 O1 S2 #6 C1 32 18 3 0 107.389 3.936 -0.003 -0.009 0.300 C1 S2 #6 N3 3 18 43 0 108.960 7.213 0.016 0.088 0.300 N3 S2 #6 C1 43 18 3 0 108.960 7.213 -0.016 -0.088 0.300 C1 S2 #6 O2 3 18 32 0 107.417 3.964 0.016 0.049 0.300 O2 S2 #6 C1 32 18 3 0 107.417 3.964 -0.003 -0.010 0.300 O1 S2 #6 N3 32 18 43 0 105.244 -3.304 -0.003 0.010 0.384 N3 S2 #6 O1 43 18 32 0 105.244 -3.304 -0.016 0.038 0.281 O1 S2 #6 O2 32 18 32 0 122.151 1.227 -0.003 -0.004 0.404 O2 S2 #6 O1 32 18 32 0 122.151 1.227 -0.003 -0.004 0.404 N3 S2 #6 O2 43 18 32 0 105.168 -3.380 -0.016 0.039 0.281 O2 S2 #6 N3 32 18 43 0 105.168 -3.380 -0.003 0.011 0.384 S2 N3 #8 H1 18 43 28 0 109.278 -7.603 -0.016 0.108 0.350 H1 N3 #8 S2 28 43 18 0 109.278 -7.603 -0.007 0.006 0.050 S2 N3 #8 H2 18 43 28 0 109.272 -7.609 -0.016 0.108 0.350 H2 N3 #8 S2 28 43 18 0 109.272 -7.609 -0.007 0.006 0.050 H1 N3 #8 H2 28 43 28 0 112.558 -0.038 -0.007 0.000 0.150 H2 N3 #8 H1 28 43 28 0 112.558 -0.038 -0.007 0.000 0.150 N2 C3 #10 H6 40 1 5 0 110.969 1.099 0.004 0.004 0.335 H6 C3 #10 N2 5 1 40 0 110.969 1.099 0.002 0.000 0.023 N2 C3 #10 H7 40 1 5 0 110.944 1.074 0.004 0.004 0.335 H7 C3 #10 N2 5 1 40 0 110.944 1.074 0.002 0.000 0.023 N2 C3 #10 H8 40 1 5 0 110.267 0.397 0.004 0.001 0.335 H8 C3 #10 N2 5 1 40 0 110.267 0.397 0.002 0.000 0.023 H6 C3 #10 H7 5 1 5 0 107.494 -1.342 0.002 -0.001 0.115 H7 C3 #10 H6 5 1 5 0 107.494 -1.342 0.002 -0.001 0.115 H6 C3 #10 H8 5 1 5 0 108.731 -0.105 0.002 0.000 0.115 H8 C3 #10 H6 5 1 5 0 108.731 -0.105 0.002 0.000 0.115 H7 C3 #10 H8 5 1 5 0 108.339 -0.497 0.002 0.000 0.115 H8 C3 #10 H7 5 1 5 0 108.339 -0.497 0.002 0.000 0.115 C2 N4 #11 C4 3 9 3 1 118.406 6.918 0.003 0.016 0.300 C4 N4 #11 C2 3 9 3 1 118.406 6.918 0.005 0.025 0.300 N4 C4 #12 O3 9 3 7 2 123.983 -3.101 0.005 -0.011 0.300 O3 C4 #12 N4 7 3 9 2 123.983 -3.101 0.004 -0.009 0.300 N4 C4 #12 C5 9 3 1 2 113.937 -1.195 0.005 -0.004 0.300 C5 C4 #12 N4 1 3 9 2 113.937 -1.195 0.013 -0.012 0.300 O3 C4 #12 C5 7 3 1 0 121.974 -2.436 0.004 -0.020 0.856 C5 C4 #12 O3 1 3 7 0 121.974 -2.436 0.013 -0.012 0.154 C4 C5 #14 H3 3 1 5 0 109.539 1.154 0.013 0.006 0.157 H3 C5 #14 C4 5 1 3 0 109.539 1.154 0.000 0.000 0.115 C4 C5 #14 H4 3 1 5 0 109.987 1.602 0.013 0.008 0.157 H4 C5 #14 C4 5 1 3 0 109.987 1.602 0.000 0.000 0.115 C4 C5 #14 H5 3 1 5 0 109.608 1.223 0.013 0.006 0.157 H5 C5 #14 C4 5 1 3 0 109.608 1.223 0.001 0.000 0.115 H3 C5 #14 H4 5 1 5 0 109.923 1.087 0.000 0.000 0.115 H4 C5 #14 H3 5 1 5 0 109.923 1.087 0.000 0.000 0.115 H3 C5 #14 H5 5 1 5 0 109.275 0.439 0.000 0.000 0.115 H5 C5 #14 H3 5 1 5 0 109.275 0.439 0.001 0.000 0.115 H4 C5 #14 H5 5 1 5 0 108.489 -0.347 0.000 0.000 0.115 H5 C5 #14 H4 5 1 5 0 108.489 -0.347 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4583 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 N1 S2 #6 15 3 9 18 0.066 0.000 0.130 S1 C1 S2 N1 #3 15 3 18 9 -0.070 0.000 0.130 N1 C1 S2 S1 #1 9 3 18 15 0.069 0.000 0.130 N1 N2 C2 C3 #10 9 40 3 1 12.431 -0.017 -0.005 N1 N2 C3 C2 #5 9 40 1 3 -12.304 -0.017 -0.005 C2 N2 C3 N1 #3 3 40 1 9 12.990 -0.018 -0.005 S1 C2 N2 N4 #11 15 3 40 9 0.905 0.002 0.130 S1 C2 N4 N2 #4 15 3 9 40 -1.068 0.003 0.130 N2 C2 N4 S1 #1 40 3 9 15 1.060 0.003 0.130 S2 N3 H1 H2 #16 18 43 28 28 -51.869 0.000 0.000 S2 N3 H2 H1 #15 18 43 28 28 51.866 0.000 0.000 H1 N3 H2 S2 #6 28 43 28 18 -53.515 0.000 0.000 N4 C4 O3 C5 #14 9 3 7 1 3.365 0.032 0.130 N4 C4 C5 O3 #13 9 3 1 7 -3.052 0.027 0.130 O3 C4 C5 N4 #11 7 3 1 9 3.289 0.031 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0464 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 N1 #3 N2 15 3 9 40 0 0.687 0.002 0.000 16.000 0.000 S1 C1 #2 S2 #6 O1 15 3 18 32 0 -64.395 0.000 0.000 0.000 0.000 S1 C1 #2 S2 #6 N3 15 3 18 43 0 -177.906 0.000 0.000 0.000 0.000 S1 C1 #2 S2 #6 O2 15 3 18 32 0 68.658 0.000 0.000 0.000 0.000 S1 C2 #5 N2 #4 N1 15 3 40 9 0 5.790 0.040 0.000 3.900 0.000 S1 C2 #5 N2 #4 C3 15 3 40 1 0 170.980 0.096 0.000 3.900 0.000 S1 C2 #5 N4 #11 C4 15 3 9 3 0 -3.946 0.076 0.000 16.000 0.000 C1 S1 #1 C2 #5 N2 3 15 3 40 0 -4.072 0.007 0.000 1.423 0.000 C1 S1 #1 C2 #5 N4 3 15 3 9 0 177.050 0.004 0.000 1.423 0.000 C1 N1 #3 N2 #4 C2 3 9 40 3 0 -4.322 0.020 0.000 3.600 0.000 C1 N1 #3 N2 #4 C3 3 9 40 1 0 -170.298 0.102 0.000 3.600 0.000 C1 S2 #6 N3 #8 H1 3 18 43 28 0 122.045 0.349 0.000 0.000 0.350 C1 S2 #6 N3 #8 H2 3 18 43 28 0 -114.394 0.343 0.000 0.000 0.350 N1 C1 #2 S1 #1 C2 9 3 15 3 0 2.077 0.002 0.000 1.423 0.000 N1 C1 #2 S2 #6 O1 9 3 18 32 0 115.686 0.000 0.000 0.000 0.000 N1 C1 #2 S2 #6 N3 9 3 18 43 0 2.175 0.000 0.000 0.000 0.000 N1 C1 #2 S2 #6 O2 9 3 18 32 0 -111.261 0.000 0.000 0.000 0.000 N1 N2 #4 C2 #5 N4 9 40 3 9 0 -175.325 0.026 0.000 3.900 0.000 N1 N2 #4 C3 #10 H6 9 40 1 5 0 -148.008 0.138 0.000 0.000 0.250 N1 N2 #4 C3 #10 H7 9 40 1 5 0 -28.577 0.134 0.000 0.000 0.250 N1 N2 #4 C3 #10 H8 9 40 1 5 0 91.453 0.135 0.000 0.000 0.250 N2 N1 #3 C1 #2 S2 40 9 3 18 0 -179.390 0.002 0.000 16.000 0.000 N2 C2 #5 N4 #11 C4 40 3 9 3 0 177.369 0.034 0.000 16.000 0.000 C2 S1 #1 C1 #2 S2 3 15 3 18 0 -177.845 0.002 0.000 1.423 0.000 C2 N2 #4 C3 #10 H6 3 40 1 5 0 46.649 0.029 0.000 0.000 0.250 C2 N2 #4 C3 #10 H7 3 40 1 5 0 166.081 0.032 0.000 0.000 0.250 C2 N2 #4 C3 #10 H8 3 40 1 5 0 -73.890 0.032 0.000 0.000 0.250 C2 N4 #11 C4 #12 O3 3 9 3 7 1 -71.178 1.613 0.000 1.800 0.000 C2 N4 #11 C4 #12 C5 3 9 3 1 1 112.504 1.536 0.000 1.800 0.000 O1 S2 #6 N3 #8 H1 32 18 43 28 0 7.138 0.531 0.528 0.342 0.000 O1 S2 #6 N3 #8 H2 32 18 43 28 0 130.699 0.288 0.528 0.342 0.000 O2 S2 #6 N3 #8 H1 32 18 43 28 0 -123.054 0.360 0.528 0.342 0.000 O2 S2 #6 N3 #8 H2 32 18 43 28 0 0.508 0.528 0.528 0.342 0.000 C3 N2 #4 C2 #5 N4 1 40 3 9 0 -10.135 0.121 0.000 3.900 0.000 N4 C4 #12 C5 #14 H3 9 3 1 5 2 69.955 0.464 0.000 0.500 0.350 N4 C4 #12 C5 #14 H4 9 3 1 5 2 -50.964 0.321 0.000 0.500 0.350 N4 C4 #12 C5 #14 H5 9 3 1 5 2 -170.160 0.037 0.000 0.500 0.350 O3 C4 #12 C5 #14 H3 7 3 1 5 0 -106.447 -0.787 0.659 -1.407 0.308 O3 C4 #12 C5 #14 H4 7 3 1 5 0 132.634 -0.380 0.659 -1.407 0.308 O3 C4 #12 C5 #14 H5 7 3 1 5 0 13.439 0.845 0.659 -1.407 0.308 TOTAL TORSION STRAIN ENERGY = 7.0825 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -18.075 7.021 21.812 -14.791 -31.755 6.659 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #6 N2 #4 3.877 -0.137 0.173 -0.310 -33.840 3.945 0.138 S2 #6 C2 #5 4.200 -0.123 0.070 -0.193 53.150 3.990 0.135 O1 #7 S1 #1 3.500 0.131 0.777 -0.646 12.858 4.075 0.120 O1 #7 N1 #3 3.576 -0.070 0.116 -0.186 21.964 3.709 0.073 N3 #8 S1 #1 4.497 -0.109 0.048 -0.157 15.107 4.162 0.130 N3 #8 N1 #3 3.036 0.524 1.185 -0.662 38.836 3.841 0.072 N3 #8 N2 #4 4.409 -0.049 0.014 -0.063 27.468 3.890 0.072 O2 #9 S1 #1 3.541 0.080 0.679 -0.599 12.714 4.075 0.120 O2 #9 N1 #3 3.546 -0.067 0.130 -0.197 22.150 3.709 0.073 C3 #10 S1 #1 3.957 -0.110 0.256 -0.367 -6.470 4.180 0.128 C3 #10 C1 #2 3.515 0.004 0.299 -0.295 15.833 3.961 0.068 N4 #11 C1 #2 3.731 -0.064 0.118 -0.182 -26.734 3.892 0.069 N4 #11 N1 #3 3.588 -0.062 0.143 -0.206 22.262 3.789 0.072 N4 #11 C3 #10 2.929 0.947 1.785 -0.838 -20.398 3.867 0.069 C4 #12 S1 #1 2.995 3.705 5.999 -2.294 -16.606 4.198 0.129 C4 #12 C1 #2 4.453 -0.049 0.016 -0.065 32.603 3.984 0.068 C4 #12 N2 #4 3.600 -0.036 0.214 -0.250 -18.524 3.938 0.070 C4 #12 C3 #10 4.289 -0.056 0.024 -0.080 20.339 3.961 0.068 O3 #13 S1 #1 3.250 0.607 1.531 -0.924 16.174 4.040 0.113 O3 #13 N2 #4 4.254 -0.046 0.012 -0.058 16.583 3.717 0.070 O3 #13 C2 #5 2.950 0.572 1.223 -0.650 -30.328 3.776 0.066 C5 #14 S1 #1 3.920 -0.102 0.288 -0.390 -1.439 4.180 0.128 C5 #14 C2 #5 3.334 0.140 0.556 -0.416 2.878 3.961 0.068 H1 #15 C1 #2 3.503 -0.029 0.015 -0.044 18.076 3.299 0.033 H1 #15 O1 #7 2.454 -0.019 0.023 -0.042 -27.152 2.494 0.019 H2 #16 C1 #2 3.448 -0.031 0.018 -0.049 18.358 3.299 0.033 H2 #16 O2 #9 2.448 -0.019 0.024 -0.042 -27.219 2.494 0.019 H3 #17 C2 #5 3.894 -0.024 0.011 -0.035 0.000 3.633 0.027 H3 #17 N4 #11 2.762 0.221 0.505 -0.284 0.000 3.489 0.031 H3 #17 O3 #13 3.016 -0.021 0.104 -0.125 0.000 3.280 0.036 H4 #18 S1 #1 3.697 -0.037 0.096 -0.132 0.000 3.929 0.044 H4 #18 C2 #5 3.246 -0.003 0.111 -0.114 0.000 3.633 0.027 H4 #18 N4 #11 2.632 0.450 0.837 -0.387 0.000 3.489 0.031 H4 #18 O3 #13 3.158 -0.034 0.058 -0.093 0.000 3.280 0.036 H5 #19 S1 #1 4.391 -0.032 0.010 -0.043 0.000 3.929 0.044 H5 #19 N4 #11 3.325 -0.028 0.057 -0.085 0.000 3.489 0.031 H5 #19 O3 #13 2.533 0.377 0.763 -0.387 0.000 3.280 0.036 H6 #20 S1 #1 4.389 -0.033 0.011 -0.043 0.000 3.929 0.044 H6 #20 N1 #3 3.282 -0.026 0.067 -0.093 0.000 3.489 0.031 H6 #20 C2 #5 2.730 0.417 0.767 -0.349 0.000 3.633 0.027 H6 #20 N4 #11 2.748 0.239 0.532 -0.293 0.000 3.489 0.031 H7 #21 C1 #2 3.813 -0.025 0.015 -0.040 0.000 3.633 0.027 H7 #21 N1 #3 2.541 0.700 1.184 -0.484 0.000 3.489 0.031 H7 #21 C2 #5 3.375 -0.019 0.069 -0.089 0.000 3.633 0.027 H8 #22 S1 #1 4.343 -0.034 0.012 -0.046 0.000 3.929 0.044 H8 #22 N1 #3 2.943 0.060 0.249 -0.188 0.000 3.489 0.031 H8 #22 C2 #5 2.892 0.177 0.419 -0.241 0.000 3.633 0.027 H8 #22 N4 #11 3.180 -0.015 0.099 -0.114 0.000 3.489 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (2S(2ALPHA,4ALPHA(R*),5ALPHA))-6,6-DIBROMO-2,2-DIMETHYL-7-O 981051421 New Structure Name/Conformational Index: SOMKIO RING 1 HAS 2 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING PI PAIR ON SP2-N 4 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O BR1 #2 BR BR2 #3 BR N1 #4 NC=O N2 #5 NSP O1 #6 O=S O2 #7 O=CN C1 #8 CR C2 #9 CR C3 #10 CR4R C4 #11 CR4R C5 #12 C=ON C6 #13 CSP C7 #14 CR C8 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 BR1 #2 13 BR2 #3 13 N1 #4 10 N2 #5 42 O1 #6 7 O2 #7 7 C1 #8 1 C2 #9 1 C3 #10 20 C4 #11 20 C5 #12 3 C6 #13 4 C7 #14 1 C8 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 BR1 #2 0.000 BR2 #3 0.000 N1 #4 0.000 N2 #5 0.000 O1 #6 0.000 O2 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.135 BR1 #2 -0.219 BR2 #3 -0.219 N1 #4 -0.585 N2 #5 -0.557 O1 #6 -0.500 O2 #7 -0.570 C1 #8 0.194 C2 #9 0.500 C3 #10 0.397 C4 #11 0.491 C5 #12 0.577 C6 #13 0.357 C7 #14 0.000 C8 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 25.04377 Bond Stretching 3.10816 Angle Bending 5.96384 Out-of-Plane Bending -3.07490 Stretch-Bend -0.64235 Bond Torsion Rotatable Bonds 0.07470 Ring Bonds 9.14227 Total Torsion 9.21698 Nonbonded vdW Repulsion 42.56149 vdW Attraction -30.37786 Net vdW 12.18363 Electrostatic -1.71159 RMS gradient = 3.33E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #6 17 7 0 1.499 1.500 -0.001 0.000 8.770 S1 #1 C1 #8 17 1 0 1.879 1.813 0.066 0.777 2.841 S1 #1 C3 #10 17 20 0 1.900 1.865 0.035 0.196 2.397 BR1 #2 C4 #11 13 20 0 1.932 1.920 0.012 0.028 2.767 BR2 #3 C4 #11 13 20 0 1.942 1.920 0.022 0.090 2.767 N1 #4 C2 #9 10 1 0 1.457 1.436 0.021 0.143 4.664 N1 #4 C3 #10 10 20 0 1.475 1.456 0.019 0.108 4.240 N1 #4 C5 #12 10 3 0 1.367 1.369 -0.002 0.002 5.829 N2 #5 C6 #13 42 4 0 1.161 1.160 0.001 0.001 16.582 O2 #7 C5 #12 7 3 0 1.208 1.222 -0.014 0.182 12.950 C1 #8 C2 #9 1 1 0 1.551 1.508 0.043 0.517 4.258 C1 #8 C7 #14 1 1 0 1.542 1.508 0.034 0.339 4.258 C1 #8 C8 #15 1 1 0 1.538 1.508 0.030 0.263 4.258 C2 #9 C6 #13 1 4 0 1.479 1.459 0.020 0.130 4.707 C2 #9 H1 #16 1 5 0 1.097 1.093 0.004 0.007 4.766 C3 #10 C4 #11 20 20 0 1.549 1.526 0.023 0.138 3.663 C3 #10 H2 #17 20 5 0 1.096 1.093 0.003 0.003 4.852 C4 #11 C5 #12 20 3 0 1.557 1.530 0.027 0.167 3.298 C7 #14 H3 #18 1 5 0 1.092 1.093 -0.001 0.000 4.766 C7 #14 H4 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #14 H5 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #15 H6 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #15 H7 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #15 H8 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 TOTAL BOND STRAIN ENERGY = 3.1082 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 C1 7 17 1 0 107.410 107.104 0.306 0.003 1.408 O1 S1 #1 C3 7 17 20 0 103.955 104.737 -0.782 0.019 1.442 C1 S1 #1 C3 1 17 20 0 92.319 91.368 0.951 0.029 1.453 C2 N1 #4 C3 1 10 20 0 116.945 119.679 -2.734 0.160 0.960 C2 N1 #4 C5 1 10 3 0 122.093 119.600 2.493 0.110 0.821 C3 N1 #4 C5 20 10 3 4 93.684 93.349 0.335 0.003 1.371 S1 C1 #8 C2 17 1 1 0 107.046 108.578 -1.532 0.057 1.089 S1 C1 #8 C7 17 1 1 0 106.997 108.578 -1.581 0.060 1.089 S1 C1 #8 C8 17 1 1 0 109.153 108.578 0.575 0.008 1.089 C2 C1 #8 C7 1 1 1 0 111.361 109.608 1.753 0.057 0.851 C2 C1 #8 C8 1 1 1 0 114.730 109.608 5.122 0.472 0.851 C7 C1 #8 C8 1 1 1 0 107.288 109.608 -2.320 0.102 0.851 N1 C2 #9 C1 10 1 1 0 107.821 109.960 -2.139 0.107 1.050 N1 C2 #9 C6 10 1 4 0 109.237 110.488 -1.251 0.039 1.117 N1 C2 #9 H1 10 1 5 0 108.357 107.646 0.711 0.008 0.740 C1 C2 #9 C6 1 1 4 0 113.791 110.265 3.526 0.267 1.006 C1 C2 #9 H1 1 1 5 0 109.704 110.549 -0.845 0.010 0.636 C6 C2 #9 H1 4 1 5 0 107.813 111.417 -3.604 0.179 0.615 S1 C3 #10 N1 17 20 10 0 106.192 110.564 -4.372 0.487 1.127 S1 C3 #10 C4 17 20 20 0 121.756 116.108 5.648 0.625 0.930 S1 C3 #10 H2 17 20 5 0 111.097 113.000 -1.903 0.045 0.561 N1 C3 #10 C4 10 20 20 4 88.123 87.497 0.626 0.013 1.468 N1 C3 #10 H2 10 20 5 0 111.653 112.010 -0.357 0.002 0.663 C4 C3 #10 H2 20 20 5 0 114.939 113.940 0.999 0.012 0.564 BR1 C4 #11 BR2 13 20 13 0 111.294 113.361 -2.067 0.102 1.077 BR1 C4 #11 C3 13 20 20 0 118.531 115.037 3.494 0.245 0.938 BR1 C4 #11 C5 13 20 3 0 112.612 110.951 1.661 0.060 1.008 BR2 C4 #11 C3 13 20 20 0 116.442 115.037 1.405 0.040 0.938 BR2 C4 #11 C5 13 20 3 0 111.145 110.951 0.194 0.001 1.008 C3 C4 #11 C5 20 20 3 4 83.778 88.961 -5.183 0.930 1.524 N1 C5 #12 O2 10 3 7 0 129.268 127.152 2.116 0.088 0.907 N1 C5 #12 C4 10 3 20 4 91.809 92.724 -0.915 0.025 1.338 O2 C5 #12 C4 7 3 20 0 138.669 129.492 9.177 1.232 0.713 N2 C6 #13 C2 42 4 1 0 178.741 180.000 -1.259 0.016 0.463 C1 C7 #14 H3 1 1 5 0 113.011 110.549 2.462 0.083 0.636 C1 C7 #14 H4 1 1 5 0 111.202 110.549 0.653 0.006 0.636 C1 C7 #14 H5 1 1 5 0 110.718 110.549 0.169 0.000 0.636 H3 C7 #14 H4 5 1 5 0 106.525 108.836 -2.311 0.061 0.516 H3 C7 #14 H5 5 1 5 0 107.594 108.836 -1.242 0.018 0.516 H4 C7 #14 H5 5 1 5 0 107.523 108.836 -1.313 0.020 0.516 C1 C8 #15 H6 1 1 5 0 112.660 110.549 2.111 0.061 0.636 C1 C8 #15 H7 1 1 5 0 110.820 110.549 0.271 0.001 0.636 C1 C8 #15 H8 1 1 5 0 111.205 110.549 0.656 0.006 0.636 H6 C8 #15 H7 5 1 5 0 107.889 108.836 -0.947 0.010 0.516 H6 C8 #15 H8 5 1 5 0 106.430 108.836 -2.406 0.067 0.516 H7 C8 #15 H8 5 1 5 0 107.586 108.836 -1.250 0.018 0.516 TOTAL ANGLE STRAIN ENERGY = 5.9638 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 C1 7 17 1 0 107.410 0.306 -0.001 0.000 0.300 C1 S1 #1 O1 1 17 7 0 107.410 0.306 0.066 0.015 0.300 O1 S1 #1 C3 7 17 20 0 103.955 -0.782 -0.001 0.000 0.300 C3 S1 #1 O1 20 17 7 0 103.955 -0.782 0.035 -0.021 0.300 C1 S1 #1 C3 1 17 20 0 92.319 0.951 0.066 0.047 0.300 C3 S1 #1 C1 20 17 1 0 92.319 0.951 0.035 0.025 0.300 C2 N1 #4 C3 1 10 20 0 116.945 -2.734 0.021 -0.043 0.300 C3 N1 #4 C2 20 10 1 0 116.945 -2.734 0.019 -0.040 0.300 C2 N1 #4 C5 1 10 3 0 122.093 2.493 0.021 -0.003 -0.021 C5 N1 #4 C2 3 10 1 0 122.093 2.493 -0.002 -0.005 0.340 C3 N1 #4 C5 20 10 3 4 93.684 0.335 0.019 0.005 0.300 C5 N1 #4 C3 3 10 20 4 93.684 0.335 -0.002 -0.001 0.300 S1 C1 #8 C2 17 1 1 0 107.046 -1.532 0.066 -0.127 0.500 C2 C1 #8 S1 1 1 17 0 107.046 -1.532 0.043 -0.050 0.300 S1 C1 #8 C7 17 1 1 0 106.997 -1.581 0.066 -0.131 0.500 C7 C1 #8 S1 1 1 17 0 106.997 -1.581 0.034 -0.041 0.300 S1 C1 #8 C8 17 1 1 0 109.153 0.575 0.066 0.047 0.500 C8 C1 #8 S1 1 1 17 0 109.153 0.575 0.030 0.013 0.300 C2 C1 #8 C7 1 1 1 0 111.361 1.753 0.043 0.039 0.206 C7 C1 #8 C2 1 1 1 0 111.361 1.753 0.034 0.031 0.206 C2 C1 #8 C8 1 1 1 0 114.730 5.122 0.043 0.114 0.206 C8 C1 #8 C2 1 1 1 0 114.730 5.122 0.030 0.080 0.206 C7 C1 #8 C8 1 1 1 0 107.288 -2.320 0.034 -0.041 0.206 C8 C1 #8 C7 1 1 1 0 107.288 -2.320 0.030 -0.036 0.206 N1 C2 #9 C1 10 1 1 0 107.821 -2.139 0.021 -0.038 0.338 C1 C2 #9 N1 1 1 10 0 107.821 -2.139 0.043 -0.043 0.187 N1 C2 #9 C6 10 1 4 0 109.237 -1.251 0.021 -0.020 0.300 C6 C2 #9 N1 4 1 10 0 109.237 -1.251 0.020 -0.019 0.300 N1 C2 #9 H1 10 1 5 0 108.357 0.711 0.021 0.010 0.261 H1 C2 #9 N1 5 1 10 0 108.357 0.711 0.004 0.000 0.043 C1 C2 #9 C6 1 1 4 0 113.791 3.526 0.043 0.114 0.300 C6 C2 #9 C1 4 1 1 0 113.791 3.526 0.020 0.053 0.300 C1 C2 #9 H1 1 1 5 0 109.704 -0.845 0.043 -0.021 0.227 H1 C2 #9 C1 5 1 1 0 109.704 -0.845 0.004 -0.001 0.070 C6 C2 #9 H1 4 1 5 0 107.813 -3.604 0.020 -0.054 0.300 H1 C2 #9 C6 5 1 4 0 107.813 -3.604 0.004 -0.004 0.100 S1 C3 #10 N1 17 20 10 0 106.192 -4.372 0.035 -0.192 0.500 N1 C3 #10 S1 10 20 17 0 106.192 -4.372 0.019 -0.063 0.300 S1 C3 #10 C4 17 20 20 0 121.756 5.648 0.035 0.248 0.500 C4 C3 #10 S1 20 20 17 0 121.756 5.648 0.023 0.100 0.300 S1 C3 #10 H2 17 20 5 0 111.097 -1.903 0.035 -0.058 0.350 H2 C3 #10 S1 5 20 17 0 111.097 -1.903 0.003 -0.001 0.050 N1 C3 #10 C4 10 20 20 4 88.123 0.626 0.019 0.009 0.300 C4 C3 #10 N1 20 20 10 4 88.123 0.626 0.023 0.011 0.300 N1 C3 #10 H2 10 20 5 0 111.653 -0.357 0.019 -0.005 0.300 H2 C3 #10 N1 5 20 10 0 111.653 -0.357 0.003 0.000 0.100 C4 C3 #10 H2 20 20 5 0 114.939 0.999 0.023 0.005 0.079 H2 C3 #10 C4 5 20 20 0 114.939 0.999 0.003 0.001 0.101 BR1 C4 #11 BR2 13 20 13 0 111.294 -2.067 0.012 -0.031 0.500 BR2 C4 #11 BR1 13 20 13 0 111.294 -2.067 0.022 -0.056 0.500 BR1 C4 #11 C3 13 20 20 0 118.531 3.494 0.012 0.052 0.500 C3 C4 #11 BR1 20 20 13 0 118.531 3.494 0.023 0.062 0.300 BR1 C4 #11 C5 13 20 3 0 112.612 1.661 0.012 0.025 0.500 C5 C4 #11 BR1 3 20 13 0 112.612 1.661 0.027 0.034 0.300 BR2 C4 #11 C3 13 20 20 0 116.442 1.405 0.022 0.038 0.500 C3 C4 #11 BR2 20 20 13 0 116.442 1.405 0.023 0.025 0.300 BR2 C4 #11 C5 13 20 3 0 111.145 0.194 0.022 0.005 0.500 C5 C4 #11 BR2 3 20 13 0 111.145 0.194 0.027 0.004 0.300 C3 C4 #11 C5 20 20 3 4 83.778 -5.183 0.023 -0.133 0.437 C5 C4 #11 C3 3 20 20 4 83.778 -5.183 0.027 -0.216 0.607 N1 C5 #12 O2 10 3 7 0 129.268 2.116 -0.002 -0.004 0.353 O2 C5 #12 N1 7 3 10 0 129.268 2.116 -0.014 -0.057 0.771 N1 C5 #12 C4 10 3 20 4 91.809 -0.915 -0.002 0.002 0.300 C4 C5 #12 N1 20 3 10 4 91.809 -0.915 0.027 -0.019 0.300 O2 C5 #12 C4 7 3 20 0 138.669 9.177 -0.014 -0.275 0.865 C4 C5 #12 O2 20 3 7 0 138.669 9.177 0.027 -0.114 -0.181 C1 C7 #14 H3 1 1 5 0 113.011 2.462 0.034 0.048 0.227 H3 C7 #14 C1 5 1 1 0 113.011 2.462 -0.001 0.000 0.070 C1 C7 #14 H4 1 1 5 0 111.202 0.653 0.034 0.013 0.227 H4 C7 #14 C1 5 1 1 0 111.202 0.653 0.004 0.000 0.070 C1 C7 #14 H5 1 1 5 0 110.718 0.169 0.034 0.003 0.227 H5 C7 #14 C1 5 1 1 0 110.718 0.169 0.003 0.000 0.070 H3 C7 #14 H4 5 1 5 0 106.525 -2.311 -0.001 0.001 0.115 H4 C7 #14 H3 5 1 5 0 106.525 -2.311 0.004 -0.003 0.115 H3 C7 #14 H5 5 1 5 0 107.594 -1.242 -0.001 0.000 0.115 H5 C7 #14 H3 5 1 5 0 107.594 -1.242 0.003 -0.001 0.115 H4 C7 #14 H5 5 1 5 0 107.523 -1.313 0.004 -0.001 0.115 H5 C7 #14 H4 5 1 5 0 107.523 -1.313 0.003 -0.001 0.115 C1 C8 #15 H6 1 1 5 0 112.660 2.111 0.030 0.036 0.227 H6 C8 #15 C1 5 1 1 0 112.660 2.111 0.002 0.001 0.070 C1 C8 #15 H7 1 1 5 0 110.820 0.271 0.030 0.005 0.227 H7 C8 #15 C1 5 1 1 0 110.820 0.271 0.003 0.000 0.070 C1 C8 #15 H8 1 1 5 0 111.205 0.656 0.030 0.011 0.227 H8 C8 #15 C1 5 1 1 0 111.205 0.656 0.004 0.000 0.070 H6 C8 #15 H7 5 1 5 0 107.889 -0.947 0.002 -0.001 0.115 H7 C8 #15 H6 5 1 5 0 107.889 -0.947 0.003 -0.001 0.115 H6 C8 #15 H8 5 1 5 0 106.430 -2.406 0.002 -0.001 0.115 H8 C8 #15 H6 5 1 5 0 106.430 -2.406 0.004 -0.003 0.115 H7 C8 #15 H8 5 1 5 0 107.586 -1.250 0.003 -0.001 0.115 H8 C8 #15 H7 5 1 5 0 107.586 -1.250 0.004 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6423 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 S1 C1 C3 #10 7 17 1 20 74.425 0.000 0.000 O1 S1 C3 C1 #8 7 17 20 1 -71.281 0.000 0.000 C1 S1 C3 O1 #6 1 17 20 7 66.912 0.000 0.000 C2 N1 C3 C5 #12 1 10 20 3 50.807 -1.132 -0.020 C2 N1 C5 C3 #10 1 10 3 20 -54.638 -1.309 -0.020 C3 N1 C5 C2 #9 20 10 3 1 43.814 -0.842 -0.020 N1 C5 O2 C4 #11 10 3 7 20 -4.965 0.070 0.129 N1 C5 C4 O2 #7 10 3 20 7 3.844 0.042 0.129 O2 C5 C4 N1 #4 7 3 20 10 -5.823 0.096 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = -3.0749 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #8 C2 #9 N1 17 1 1 10 5 -30.547 0.708 0.200 -0.800 1.500 S1 C1 #8 C2 #9 C6 17 1 1 4 0 90.781 0.156 0.000 0.000 0.300 S1 C1 #8 C2 #9 H1 17 1 1 5 0 -148.355 0.163 0.000 0.000 0.300 S1 C1 #8 C7 #14 H3 17 1 1 5 0 57.807 0.001 0.000 0.000 0.300 S1 C1 #8 C7 #14 H4 17 1 1 5 0 -61.942 0.001 0.000 0.000 0.300 S1 C1 #8 C7 #14 H5 17 1 1 5 0 178.586 0.000 0.000 0.000 0.300 S1 C1 #8 C8 #15 H6 17 1 1 5 0 -58.261 0.001 0.000 0.000 0.300 S1 C1 #8 C8 #15 H7 17 1 1 5 0 -179.251 0.000 0.000 0.000 0.300 S1 C1 #8 C8 #15 H8 17 1 1 5 0 61.128 0.000 0.000 0.000 0.300 S1 C3 #10 N1 #4 C2 17 20 10 1 5 -19.192 0.000 0.000 0.000 0.000 S1 C3 #10 N1 #4 C5 17 20 10 3 0 109.856 0.000 0.000 0.000 0.000 S1 C3 #10 C4 #11 BR1 17 20 20 13 0 15.672 0.168 0.000 0.000 0.200 S1 C3 #10 C4 #11 BR2 17 20 20 13 0 152.728 0.086 0.000 0.000 0.200 S1 C3 #10 C4 #11 C5 17 20 20 3 0 -96.721 0.134 0.000 0.000 0.200 BR1 C4 #11 C3 #10 N1 13 20 20 10 0 123.602 0.198 0.000 0.000 0.200 BR1 C4 #11 C3 #10 H2 13 20 20 5 0 -123.325 0.198 0.000 0.000 0.200 BR1 C4 #11 C5 #12 N1 13 20 3 10 0 -130.475 -0.278 0.000 0.000 -0.300 BR1 C4 #11 C5 #12 O2 13 20 3 7 0 43.699 0.259 0.000 0.400 0.400 BR2 C4 #11 C3 #10 N1 13 20 20 10 0 -99.343 0.147 0.000 0.000 0.200 BR2 C4 #11 C3 #10 H2 13 20 20 5 0 13.730 0.175 0.000 0.000 0.200 BR2 C4 #11 C5 #12 N1 13 20 3 10 0 103.871 -0.250 0.000 0.000 -0.300 BR2 C4 #11 C5 #12 O2 13 20 3 7 0 -81.955 0.510 0.000 0.400 0.400 N1 C2 #9 C1 #8 C7 10 1 1 1 0 86.083 0.119 0.000 0.000 0.300 N1 C2 #9 C1 #8 C8 10 1 1 1 0 -151.814 0.136 0.000 0.000 0.300 N1 C3 #10 S1 #1 O1 10 20 17 7 0 108.034 0.000 0.000 0.000 0.000 N1 C3 #10 S1 #1 C1 10 20 17 1 5 -0.546 0.000 0.000 0.000 0.000 N1 C3 #10 C4 #11 C5 10 20 20 3 4 11.208 0.000 0.000 0.000 0.000 N1 C5 #12 C4 #11 C3 10 3 20 20 4 -12.111 -0.271 0.000 0.000 -0.300 O1 S1 #1 C1 #8 C2 7 17 1 1 0 -87.748 0.154 0.000 0.000 0.350 O1 S1 #1 C1 #8 C7 7 17 1 1 0 152.774 0.150 0.000 0.000 0.350 O1 S1 #1 C1 #8 C8 7 17 1 1 0 36.981 0.112 0.000 0.000 0.350 O1 S1 #1 C3 #10 C4 7 17 20 20 0 -153.940 0.000 0.000 0.000 0.000 O1 S1 #1 C3 #10 H2 7 17 20 5 0 -13.558 0.000 0.000 0.000 0.000 O2 C5 #12 N1 #4 C2 7 3 10 1 0 -37.156 1.963 -0.319 6.294 -0.147 O2 C5 #12 N1 #4 C3 7 3 10 20 0 -162.351 0.552 0.000 6.000 0.000 O2 C5 #12 C4 #11 C3 7 3 20 20 0 162.063 0.000 0.000 0.000 0.000 C1 S1 #1 C3 #10 C4 1 17 20 20 0 97.481 0.000 0.000 0.000 0.000 C1 S1 #1 C3 #10 H2 1 17 20 5 0 -122.137 0.000 0.000 0.000 0.000 C1 C2 #9 N1 #4 C3 1 1 10 20 5 33.399 0.000 0.000 0.000 0.000 C1 C2 #9 N1 #4 C5 1 1 10 3 0 -80.421 0.322 -1.027 0.694 0.948 C2 N1 #4 C3 #10 C4 1 10 20 20 0 -141.795 0.000 0.000 0.000 0.000 C2 N1 #4 C3 #10 H2 1 10 20 5 0 102.044 0.000 0.000 0.000 0.000 C2 N1 #4 C5 #12 C4 1 10 3 20 0 137.876 2.699 0.000 6.000 0.000 C2 C1 #8 S1 #1 C3 1 1 17 20 5 17.658 0.000 0.000 0.000 0.000 C2 C1 #8 C7 #14 H3 1 1 1 5 0 -58.853 0.024 0.639 -0.630 0.264 C2 C1 #8 C7 #14 H4 1 1 1 5 0 -178.602 0.000 0.639 -0.630 0.264 C2 C1 #8 C7 #14 H5 1 1 1 5 0 61.927 -0.020 0.639 -0.630 0.264 C2 C1 #8 C8 #15 H6 1 1 1 5 0 61.846 -0.019 0.639 -0.630 0.264 C2 C1 #8 C8 #15 H7 1 1 1 5 0 -59.144 0.019 0.639 -0.630 0.264 C2 C1 #8 C8 #15 H8 1 1 1 5 0 -178.765 0.000 0.639 -0.630 0.264 C3 S1 #1 C1 #8 C7 20 17 1 1 0 -101.821 0.277 0.000 0.000 0.350 C3 S1 #1 C1 #8 C8 20 17 1 1 0 142.386 0.243 0.000 0.000 0.350 C3 N1 #4 C2 #9 C6 20 10 1 4 0 -90.724 0.156 0.000 0.000 0.300 C3 N1 #4 C2 #9 H1 20 10 1 5 0 152.071 0.134 0.000 0.000 0.300 C3 N1 #4 C5 #12 C4 20 10 3 20 4 12.681 0.289 0.000 6.000 0.000 C4 C3 #10 N1 #4 C5 20 20 10 3 4 -12.747 0.000 0.000 0.000 0.000 C5 N1 #4 C2 #9 C6 3 10 1 4 0 155.456 0.359 0.000 0.000 1.000 C5 N1 #4 C2 #9 H1 3 10 1 5 0 38.251 -1.345 -2.099 1.363 0.021 C5 N1 #4 C3 #10 H2 3 10 20 5 0 -128.909 0.000 0.000 0.000 0.000 C5 C4 #11 C3 #10 H2 3 20 20 5 0 124.282 0.082 0.000 0.000 0.083 C6 C2 #9 C1 #8 C7 4 1 1 1 0 -152.589 0.130 0.000 0.000 0.300 C6 C2 #9 C1 #8 C8 4 1 1 1 0 -30.486 0.146 0.000 0.000 0.300 C7 C1 #8 C2 #9 H1 1 1 1 5 0 -31.725 0.537 0.639 -0.630 0.264 C7 C1 #8 C8 #15 H6 1 1 1 5 0 -173.867 0.001 0.639 -0.630 0.264 C7 C1 #8 C8 #15 H7 1 1 1 5 0 65.142 -0.060 0.639 -0.630 0.264 C7 C1 #8 C8 #15 H8 1 1 1 5 0 -54.479 0.093 0.639 -0.630 0.264 C8 C1 #8 C2 #9 H1 1 1 1 5 0 90.378 -0.178 0.639 -0.630 0.264 C8 C1 #8 C7 #14 H3 1 1 1 5 0 174.836 0.001 0.639 -0.630 0.264 C8 C1 #8 C7 #14 H4 1 1 1 5 0 55.087 0.083 0.639 -0.630 0.264 C8 C1 #8 C7 #14 H5 1 1 1 5 0 -64.385 -0.051 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 9.2170 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 10.547 12.184 42.561 -30.378 -1.712 0.075 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS BR1 #2 S1 #1 3.502 1.349 3.774 -2.425 -2.065 4.295 0.322 BR2 #3 S1 #1 4.720 -0.252 0.094 -0.347 -1.538 4.295 0.322 N1 #4 BR1 #2 3.701 -0.020 0.636 -0.656 8.507 4.139 0.158 N1 #4 BR2 #3 3.410 0.539 1.655 -1.116 9.224 4.139 0.158 N2 #5 S1 #1 4.397 -0.114 0.053 -0.167 -5.595 4.092 0.133 N2 #5 N1 #4 3.410 0.027 0.367 -0.340 23.460 3.890 0.072 O1 #6 BR1 #2 4.794 -0.073 0.013 -0.086 7.507 4.013 0.138 O1 #6 N1 #4 3.542 -0.063 0.129 -0.192 20.285 3.717 0.070 O1 #6 N2 #5 4.104 -0.054 0.019 -0.073 22.267 3.717 0.070 O2 #7 S1 #1 4.298 -0.097 0.041 -0.138 -5.855 3.959 0.118 O2 #7 BR1 #2 3.471 0.115 0.827 -0.712 8.830 4.013 0.138 O2 #7 BR2 #3 3.678 -0.076 0.412 -0.489 8.339 4.013 0.138 C1 #8 BR1 #2 4.385 -0.141 0.078 -0.220 -3.173 4.157 0.156 C1 #8 N2 #5 3.568 -0.033 0.222 -0.255 -7.420 3.914 0.070 C1 #8 O2 #7 3.718 -0.067 0.073 -0.140 -9.719 3.747 0.067 C2 #9 BR1 #2 4.662 -0.112 0.035 -0.147 -7.718 4.157 0.156 C2 #9 BR2 #3 4.865 -0.091 0.020 -0.111 -7.400 4.157 0.156 C2 #9 O1 #6 3.438 -0.038 0.196 -0.233 -17.855 3.747 0.067 C2 #9 O2 #7 3.000 0.390 0.953 -0.563 -23.277 3.747 0.067 C3 #10 N2 #5 4.132 -0.063 0.035 -0.098 -17.564 3.914 0.070 C3 #10 O2 #7 3.259 0.042 0.372 -0.330 -17.031 3.747 0.067 C4 #11 O1 #6 4.095 -0.053 0.021 -0.074 -14.752 3.747 0.067 C4 #11 C1 #8 3.701 -0.055 0.148 -0.203 6.309 3.938 0.068 C4 #11 C2 #9 3.405 0.057 0.407 -0.349 17.702 3.938 0.068 C5 #12 S1 #1 3.355 0.595 1.614 -1.019 5.676 4.130 0.132 C5 #12 C1 #8 3.165 0.412 0.994 -0.582 8.650 3.961 0.068 C6 #13 S1 #1 3.522 0.316 1.169 -0.853 3.349 4.206 0.134 C6 #13 O1 #6 3.580 -0.038 0.174 -0.212 -16.332 3.889 0.062 C6 #13 O2 #7 4.247 -0.050 0.020 -0.069 -15.731 3.889 0.062 C6 #13 C3 #10 3.248 0.384 0.946 -0.562 10.704 4.053 0.067 C6 #13 C4 #11 4.426 -0.054 0.021 -0.075 13.009 4.053 0.067 C6 #13 C5 #12 3.656 -0.013 0.259 -0.272 13.849 4.073 0.067 C7 #14 BR1 #2 4.109 -0.155 0.180 -0.336 0.000 4.157 0.156 C7 #14 N1 #4 3.203 0.272 0.786 -0.513 0.000 3.914 0.070 C7 #14 O1 #6 3.962 -0.060 0.032 -0.092 0.000 3.747 0.067 C7 #14 O2 #7 3.461 -0.043 0.180 -0.223 0.000 3.747 0.067 C7 #14 C3 #10 3.566 -0.025 0.234 -0.259 0.000 3.938 0.068 C7 #14 C4 #11 3.986 -0.067 0.058 -0.125 0.000 3.938 0.068 C7 #14 C5 #12 3.315 0.161 0.592 -0.431 0.000 3.961 0.068 C7 #14 C6 #13 3.832 -0.057 0.135 -0.193 0.000 4.053 0.067 C8 #15 N1 #4 3.777 -0.066 0.110 -0.176 0.000 3.914 0.070 C8 #15 N2 #5 3.560 -0.031 0.229 -0.259 0.000 3.914 0.070 C8 #15 O1 #6 2.976 0.446 1.039 -0.593 0.000 3.747 0.067 C8 #15 C3 #10 4.017 -0.067 0.052 -0.119 0.000 3.938 0.068 C8 #15 C6 #13 2.883 1.975 3.182 -1.206 0.000 4.053 0.067 H1 #16 S1 #1 3.683 -0.044 0.081 -0.125 0.000 3.841 0.047 H1 #16 N2 #5 3.146 0.005 0.139 -0.134 0.000 3.563 0.030 H1 #16 O2 #7 2.688 0.137 0.400 -0.263 0.000 3.280 0.036 H1 #16 C3 #10 3.368 -0.022 0.065 -0.087 0.000 3.599 0.028 H1 #16 C5 #12 2.632 0.659 1.101 -0.441 0.000 3.633 0.027 H1 #16 C7 #14 2.602 0.690 1.147 -0.457 0.000 3.599 0.028 H1 #16 C8 #15 3.101 0.027 0.175 -0.148 0.000 3.599 0.028 H2 #17 BR1 #2 3.786 -0.053 0.080 -0.133 0.000 3.900 0.055 H2 #17 BR2 #3 2.988 0.640 1.256 -0.617 0.000 3.900 0.055 H2 #17 O1 #6 2.706 0.119 0.372 -0.252 0.000 3.280 0.036 H2 #17 C1 #8 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H2 #17 C2 #9 3.119 0.021 0.164 -0.143 0.000 3.599 0.028 H2 #17 C5 #12 2.918 0.153 0.381 -0.228 0.000 3.633 0.027 H2 #17 C6 #13 3.409 -0.009 0.086 -0.095 0.000 3.763 0.025 H3 #18 S1 #1 2.942 0.553 1.085 -0.532 0.000 3.841 0.047 H3 #18 BR1 #2 3.241 0.154 0.519 -0.365 0.000 3.900 0.055 H3 #18 N1 #4 2.994 0.064 0.248 -0.184 0.000 3.563 0.030 H3 #18 O2 #7 2.707 0.119 0.371 -0.252 0.000 3.280 0.036 H3 #18 C2 #9 2.831 0.220 0.486 -0.266 0.000 3.599 0.028 H3 #18 C3 #10 3.315 -0.017 0.079 -0.096 0.000 3.599 0.028 H3 #18 C4 #11 3.308 -0.017 0.081 -0.097 0.000 3.599 0.028 H3 #18 C5 #12 2.668 0.559 0.964 -0.405 0.000 3.633 0.027 H3 #18 C8 #15 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H3 #18 H1 #16 2.814 -0.019 0.043 -0.061 0.000 2.970 0.022 H4 #19 S1 #1 2.956 0.518 1.035 -0.517 0.000 3.841 0.047 H4 #19 BR1 #2 4.364 -0.040 0.013 -0.052 0.000 3.900 0.055 H4 #19 C2 #9 3.515 -0.028 0.038 -0.066 0.000 3.599 0.028 H4 #19 C8 #15 2.688 0.462 0.833 -0.371 0.000 3.599 0.028 H5 #20 S1 #1 3.756 -0.047 0.063 -0.110 0.000 3.841 0.047 H5 #20 N1 #4 3.719 -0.028 0.017 -0.045 0.000 3.563 0.030 H5 #20 C2 #9 2.823 0.231 0.502 -0.271 0.000 3.599 0.028 H5 #20 C5 #12 3.804 -0.025 0.015 -0.041 0.000 3.633 0.027 H5 #20 C6 #13 3.990 -0.022 0.012 -0.034 0.000 3.763 0.025 H5 #20 C8 #15 2.758 0.326 0.642 -0.315 0.000 3.599 0.028 H5 #20 H1 #16 2.461 0.065 0.211 -0.146 0.000 2.970 0.022 H6 #21 S1 #1 2.987 0.444 0.927 -0.483 0.000 3.841 0.047 H6 #21 N2 #5 3.040 0.041 0.208 -0.167 0.000 3.563 0.030 H6 #21 O1 #6 2.622 0.219 0.528 -0.310 0.000 3.280 0.036 H6 #21 C2 #9 2.910 0.138 0.361 -0.223 0.000 3.599 0.028 H6 #21 C6 #13 2.670 0.765 1.226 -0.461 0.000 3.763 0.025 H6 #21 C7 #14 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H7 #22 S1 #1 3.783 -0.047 0.058 -0.105 0.000 3.841 0.047 H7 #22 N2 #5 3.627 -0.029 0.024 -0.053 0.000 3.563 0.030 H7 #22 C2 #9 2.862 0.184 0.433 -0.248 0.000 3.599 0.028 H7 #22 C6 #13 3.039 0.126 0.327 -0.201 0.000 3.763 0.025 H7 #22 C7 #14 2.765 0.315 0.625 -0.310 0.000 3.599 0.028 H7 #22 H1 #16 3.000 -0.021 0.019 -0.040 0.000 2.970 0.022 H7 #22 H4 #19 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H7 #22 H5 #20 2.589 0.012 0.118 -0.105 0.000 2.970 0.022 H8 #23 S1 #1 2.992 0.433 0.911 -0.478 0.000 3.841 0.047 H8 #23 O1 #6 3.167 -0.034 0.056 -0.091 0.000 3.280 0.036 H8 #23 C2 #9 3.547 -0.028 0.034 -0.062 0.000 3.599 0.028 H8 #23 C6 #13 3.953 -0.023 0.013 -0.036 0.000 3.763 0.025 H8 #23 C7 #14 2.682 0.476 0.852 -0.377 0.000 3.599 0.028 H8 #23 H4 #19 2.421 0.091 0.254 -0.163 0.000 2.970 0.022 H8 #23 H5 #20 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (+-)-4,5,5A,6,7,8-HEXAHYDRO-6-N-PROPYLTHIAZOLO(4,5-F)QUINOL 981051421 New Structure Name/Conformational Index: SONZIE RING 1 HAS 3 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 4 PI electrons SUBRING 3 has 2 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N1 #2 N5B N2 #3 NC=N N3 #4 NR C1 #5 C5A C2 #6 C5B C3 #7 C5A C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 C=C C8 #12 C=C C9 #13 CR C10 #14 CR C11 #15 CR C12 #16 CR C13 #17 CR H2 #18 HC H3 #19 HC H4 #20 HNCN H5 #21 HNCN H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC H14 #30 HC H15 #31 HC H16 #32 HC H17 #33 HC H18 #34 HC H19 #35 HC H20 #36 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N1 #2 66 N2 #3 40 N3 #4 8 C1 #5 63 C2 #6 64 C3 #7 63 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 2 C8 #12 2 C9 #13 1 C10 #14 1 C11 #15 1 C12 #16 1 C13 #17 1 H2 #18 5 H3 #19 5 H4 #20 28 H5 #21 28 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 H14 #30 5 H15 #31 5 H16 #32 5 H17 #33 5 H18 #34 5 H19 #35 5 H20 #36 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 N2 #3 0.000 N3 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000 C13 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 H19 #35 0.000 H20 #36 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 N1 #2 -0.565 N2 #3 -0.884 N3 #4 -0.810 C1 #5 0.462 C2 #6 0.181 C3 #7 -0.140 C4 #8 0.180 C5 #9 0.000 C6 #10 0.408 C7 #11 -0.092 C8 #12 -0.288 C9 #13 0.138 C10 #14 0.270 C11 #15 0.270 C12 #16 0.000 C13 #17 0.000 H2 #18 0.000 H3 #19 0.150 H4 #20 0.400 H5 #21 0.400 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 H14 #30 0.000 H15 #31 0.000 H16 #32 0.000 H17 #33 0.000 H18 #34 0.000 H19 #35 0.000 H20 #36 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -18.83748 Bond Stretching 4.30541 Angle Bending 7.60691 Out-of-Plane Bending -0.65213 Stretch-Bend 0.54395 Bond Torsion Rotatable Bonds -4.72278 Ring Bonds -12.72492 Total Torsion -17.44770 Nonbonded vdW Repulsion 61.72764 vdW Attraction -35.56680 Net vdW 26.16084 Electrostatic -39.35476 RMS gradient = 3.43E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #5 44 63 0 1.724 1.717 0.007 0.011 3.589 S1 #1 C3 #7 44 63 0 1.702 1.717 -0.015 0.062 3.589 N1 #2 C1 #5 66 63 0 1.311 1.313 -0.002 0.002 8.326 N1 #2 C2 #6 66 64 0 1.377 1.369 0.008 0.020 4.456 N2 #3 C1 #5 40 63 0 1.344 1.348 -0.004 0.007 6.733 N2 #3 H4 #20 40 28 0 1.012 1.018 -0.006 0.017 6.576 N2 #3 H5 #21 40 28 0 1.014 1.018 -0.004 0.008 6.576 N3 #4 C6 #10 8 1 0 1.497 1.451 0.046 0.705 5.084 N3 #4 C10 #14 8 1 0 1.480 1.451 0.029 0.282 5.084 N3 #4 C11 #15 8 1 0 1.479 1.451 0.028 0.275 5.084 C2 #6 C3 #7 64 63 0 1.375 1.377 -0.002 0.002 7.118 C2 #6 C7 #11 64 2 1 1.431 1.411 0.020 0.164 5.754 C3 #7 C4 #8 63 1 0 1.484 1.471 0.013 0.050 4.481 C4 #8 C5 #9 1 1 0 1.537 1.508 0.029 0.249 4.258 C4 #8 H6 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C4 #8 H7 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #9 C6 #10 1 1 0 1.558 1.508 0.050 0.702 4.258 C5 #9 H8 #24 1 5 0 1.099 1.093 0.006 0.014 4.766 C5 #9 H9 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #10 C7 #11 1 2 0 1.544 1.482 0.062 1.095 4.539 C6 #10 H2 #18 1 5 0 1.101 1.093 0.008 0.021 4.766 C7 #11 C8 #12 2 2 0 1.344 1.333 0.011 0.079 9.505 C8 #12 C9 #13 2 1 0 1.492 1.482 0.010 0.032 4.539 C8 #12 H3 #19 2 5 0 1.087 1.083 0.004 0.005 5.170 C9 #13 C10 #14 1 1 0 1.533 1.508 0.025 0.185 4.258 C9 #13 H10 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #13 H11 #27 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #14 H12 #28 1 5 0 1.099 1.093 0.006 0.013 4.766 C10 #14 H13 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #15 C12 #16 1 1 0 1.535 1.508 0.027 0.210 4.258 C11 #15 H14 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #15 H15 #31 1 5 0 1.098 1.093 0.005 0.009 4.766 C12 #16 C13 #17 1 1 0 1.522 1.508 0.014 0.061 4.258 C12 #16 H16 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 C12 #16 H17 #33 1 5 0 1.097 1.093 0.004 0.005 4.766 C13 #17 H18 #34 1 5 0 1.094 1.093 0.001 0.001 4.766 C13 #17 H19 #35 1 5 0 1.095 1.093 0.002 0.001 4.766 C13 #17 H20 #36 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 4.3054 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 63 44 63 0 89.391 88.495 0.896 0.034 1.962 C1 N1 #2 C2 63 66 64 0 109.263 103.779 5.484 0.765 1.206 C1 N2 #3 H4 63 40 28 0 116.985 116.188 0.797 0.009 0.670 C1 N2 #3 H5 63 40 28 0 114.365 116.188 -1.823 0.049 0.670 H4 N2 #3 H5 28 40 28 0 113.757 109.160 4.597 0.251 0.560 C6 N3 #4 C10 1 8 1 0 110.300 107.018 3.282 0.251 1.090 C6 N3 #4 C11 1 8 1 0 111.396 107.018 4.378 0.444 1.090 C10 N3 #4 C11 1 8 1 0 109.632 107.018 2.614 0.160 1.090 S1 C1 #5 N1 44 63 66 0 115.644 114.516 1.128 0.024 0.854 S1 C1 #5 N2 44 63 40 0 121.274 125.881 -4.607 0.453 0.943 N1 C1 #5 N2 66 63 40 0 123.072 130.926 -7.854 1.341 0.940 N1 C2 #6 C3 66 64 63 0 115.863 111.621 4.242 0.397 1.038 N1 C2 #6 C7 66 64 2 1 122.008 118.540 3.468 0.260 1.010 C3 C2 #6 C7 63 64 2 1 122.117 122.947 -0.830 0.013 0.861 S1 C3 #7 C2 44 63 64 0 109.826 108.480 1.346 0.034 0.853 S1 C3 #7 C4 44 63 1 0 124.272 122.101 2.171 0.092 0.902 C2 C3 #7 C4 64 63 1 0 125.902 131.378 -5.476 0.503 0.737 C3 C4 #8 C5 63 1 1 0 109.571 110.058 -0.487 0.005 1.006 C3 C4 #8 H6 63 1 5 0 111.323 110.467 0.856 0.010 0.621 C3 C4 #8 H7 63 1 5 0 109.274 110.467 -1.193 0.020 0.621 C5 C4 #8 H6 1 1 5 0 109.518 110.549 -1.031 0.015 0.636 C5 C4 #8 H7 1 1 5 0 109.428 110.549 -1.121 0.018 0.636 H6 C4 #8 H7 5 1 5 0 107.690 108.836 -1.146 0.015 0.516 C4 C5 #9 C6 1 1 1 0 111.533 109.608 1.925 0.068 0.851 C4 C5 #9 H8 1 1 5 0 109.368 110.549 -1.181 0.020 0.636 C4 C5 #9 H9 1 1 5 0 107.600 110.549 -2.949 0.124 0.636 C6 C5 #9 H8 1 1 5 0 109.266 110.549 -1.283 0.023 0.636 C6 C5 #9 H9 1 1 5 0 112.583 110.549 2.034 0.057 0.636 H8 C5 #9 H9 5 1 5 0 106.320 108.836 -2.516 0.073 0.516 N3 C6 #10 C5 8 1 1 0 109.810 108.290 1.520 0.039 0.777 N3 C6 #10 C7 8 1 2 0 114.053 111.553 2.500 0.119 0.884 N3 C6 #10 H2 8 1 5 0 108.247 110.297 -2.050 0.061 0.653 C5 C6 #10 C7 1 1 2 0 108.957 109.445 -0.488 0.004 0.736 C5 C6 #10 H2 1 1 5 0 108.975 110.549 -1.574 0.035 0.636 C7 C6 #10 H2 2 1 5 0 106.655 110.292 -3.637 0.188 0.632 C2 C7 #11 C6 64 2 1 1 113.963 113.884 0.079 0.000 0.966 C2 C7 #11 C8 64 2 2 1 123.403 123.528 -0.125 0.000 0.866 C6 C7 #11 C8 1 2 2 0 122.604 122.141 0.463 0.003 0.672 C7 C8 #12 C9 2 2 1 0 121.325 122.141 -0.816 0.010 0.672 C7 C8 #12 H3 2 2 5 0 120.591 121.004 -0.413 0.002 0.535 C9 C8 #12 H3 1 2 5 0 118.080 120.108 -2.028 0.041 0.446 C8 C9 #13 C10 2 1 1 0 112.088 109.445 2.643 0.111 0.736 C8 C9 #13 H10 2 1 5 0 109.283 110.292 -1.009 0.014 0.632 C8 C9 #13 H11 2 1 5 0 108.869 110.292 -1.423 0.028 0.632 C10 C9 #13 H10 1 1 5 0 108.844 110.549 -1.705 0.041 0.636 C10 C9 #13 H11 1 1 5 0 110.298 110.549 -0.251 0.001 0.636 H10 C9 #13 H11 5 1 5 0 107.339 108.836 -1.497 0.026 0.516 N3 C10 #14 C9 8 1 1 0 112.493 108.290 4.203 0.292 0.777 N3 C10 #14 H12 8 1 5 0 110.232 110.297 -0.065 0.000 0.653 N3 C10 #14 H13 8 1 5 0 110.859 110.297 0.562 0.005 0.653 C9 C10 #14 H12 1 1 5 0 109.346 110.549 -1.203 0.020 0.636 C9 C10 #14 H13 1 1 5 0 106.855 110.549 -3.694 0.195 0.636 H12 C10 #14 H13 5 1 5 0 106.845 108.836 -1.991 0.045 0.516 N3 C11 #15 C12 8 1 1 0 112.145 108.290 3.855 0.246 0.777 N3 C11 #15 H14 8 1 5 0 110.787 110.297 0.490 0.003 0.653 N3 C11 #15 H15 8 1 5 0 110.834 110.297 0.537 0.004 0.653 C12 C11 #15 H14 1 1 5 0 106.660 110.549 -3.889 0.217 0.636 C12 C11 #15 H15 1 1 5 0 110.313 110.549 -0.236 0.001 0.636 H14 C11 #15 H15 5 1 5 0 105.836 108.836 -3.000 0.104 0.516 C11 C12 #16 C13 1 1 1 0 111.245 109.608 1.637 0.049 0.851 C11 C12 #16 H16 1 1 5 0 111.157 110.549 0.608 0.005 0.636 C11 C12 #16 H17 1 1 5 0 109.833 110.549 -0.716 0.007 0.636 C13 C12 #16 H16 1 1 5 0 108.214 110.549 -2.335 0.077 0.636 C13 C12 #16 H17 1 1 5 0 108.955 110.549 -1.594 0.036 0.636 H16 C12 #16 H17 5 1 5 0 107.323 108.836 -1.513 0.026 0.516 C12 C13 #17 H18 1 1 5 0 110.241 110.549 -0.308 0.001 0.636 C12 C13 #17 H19 1 1 5 0 111.051 110.549 0.502 0.004 0.636 C12 C13 #17 H20 1 1 5 0 110.958 110.549 0.409 0.002 0.636 H18 C13 #17 H19 5 1 5 0 108.024 108.836 -0.812 0.007 0.516 H18 C13 #17 H20 5 1 5 0 108.114 108.836 -0.722 0.006 0.516 H19 C13 #17 H20 5 1 5 0 108.346 108.836 -0.490 0.003 0.516 TOTAL ANGLE STRAIN ENERGY = 7.6069 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 63 44 63 0 89.391 0.896 0.007 0.009 0.591 C3 S1 #1 C1 63 44 63 0 89.391 0.896 -0.015 -0.020 0.591 C1 N1 #2 C2 63 66 64 0 109.263 5.484 -0.002 -0.005 0.213 C2 N1 #2 C1 64 66 63 0 109.263 5.484 0.008 -0.019 -0.173 C1 N2 #3 H4 63 40 28 0 116.985 0.797 -0.004 -0.002 0.300 H4 N2 #3 C1 28 40 63 0 116.985 0.797 -0.006 -0.001 0.100 C1 N2 #3 H5 63 40 28 0 114.365 -1.823 -0.004 0.005 0.300 H5 N2 #3 C1 28 40 63 0 114.365 -1.823 -0.004 0.002 0.100 H4 N2 #3 H5 28 40 28 0 113.757 4.597 -0.006 -0.006 0.094 H5 N2 #3 H4 28 40 28 0 113.757 4.597 -0.004 -0.005 0.094 C6 N3 #4 C10 1 8 1 0 110.300 3.282 0.046 0.118 0.312 C10 N3 #4 C6 1 8 1 0 110.300 3.282 0.029 0.074 0.312 C6 N3 #4 C11 1 8 1 0 111.396 4.378 0.046 0.158 0.312 C11 N3 #4 C6 1 8 1 0 111.396 4.378 0.028 0.097 0.312 C10 N3 #4 C11 1 8 1 0 109.632 2.614 0.029 0.059 0.312 C11 N3 #4 C10 1 8 1 0 109.632 2.614 0.028 0.058 0.312 S1 C1 #5 N1 44 63 66 0 115.644 1.128 0.007 0.010 0.542 N1 C1 #5 S1 66 63 44 0 115.644 1.128 -0.002 -0.002 0.365 S1 C1 #5 N2 44 63 40 0 121.274 -4.607 0.007 -0.039 0.500 N2 C1 #5 S1 40 63 44 0 121.274 -4.607 -0.004 0.013 0.300 N1 C1 #5 N2 66 63 40 0 123.072 -7.854 -0.002 0.009 0.300 N2 C1 #5 N1 40 63 66 0 123.072 -7.854 -0.004 0.022 0.300 N1 C2 #6 C3 66 64 63 0 115.863 4.242 0.008 0.007 0.078 C3 C2 #6 N1 63 64 66 0 115.863 4.242 -0.002 -0.004 0.171 N1 C2 #6 C7 66 64 2 1 122.008 3.468 0.008 0.021 0.300 C7 C2 #6 N1 2 64 66 1 122.008 3.468 0.020 0.053 0.300 C3 C2 #6 C7 63 64 2 1 122.117 -0.830 -0.002 0.001 0.300 C7 C2 #6 C3 2 64 63 1 122.117 -0.830 0.020 -0.013 0.300 S1 C3 #7 C2 44 63 64 0 109.826 1.346 -0.015 -0.030 0.581 C2 C3 #7 S1 64 63 44 0 109.826 1.346 -0.002 -0.003 0.426 S1 C3 #7 C4 44 63 1 0 124.272 2.171 -0.015 -0.042 0.500 C4 C3 #7 S1 1 63 44 0 124.272 2.171 0.013 0.021 0.300 C2 C3 #7 C4 64 63 1 0 125.902 -5.476 -0.002 0.009 0.300 C4 C3 #7 C2 1 63 64 0 125.902 -5.476 0.013 -0.052 0.300 C3 C4 #8 C5 63 1 1 0 109.571 -0.487 0.013 -0.005 0.300 C5 C4 #8 C3 1 1 63 0 109.571 -0.487 0.029 -0.011 0.300 C3 C4 #8 H6 63 1 5 0 111.323 0.856 0.013 0.008 0.300 H6 C4 #8 C3 5 1 63 0 111.323 0.856 0.003 0.001 0.100 C3 C4 #8 H7 63 1 5 0 109.274 -1.193 0.013 -0.011 0.300 H7 C4 #8 C3 5 1 63 0 109.274 -1.193 0.004 -0.001 0.100 C5 C4 #8 H6 1 1 5 0 109.518 -1.031 0.029 -0.017 0.227 H6 C4 #8 C5 5 1 1 0 109.518 -1.031 0.003 0.000 0.070 C5 C4 #8 H7 1 1 5 0 109.428 -1.121 0.029 -0.019 0.227 H7 C4 #8 C5 5 1 1 0 109.428 -1.121 0.004 -0.001 0.070 H6 C4 #8 H7 5 1 5 0 107.690 -1.146 0.003 -0.001 0.115 H7 C4 #8 H6 5 1 5 0 107.690 -1.146 0.004 -0.001 0.115 C4 C5 #9 C6 1 1 1 0 111.533 1.925 0.029 0.029 0.206 C6 C5 #9 C4 1 1 1 0 111.533 1.925 0.050 0.050 0.206 C4 C5 #9 H8 1 1 5 0 109.368 -1.181 0.029 -0.020 0.227 H8 C5 #9 C4 5 1 1 0 109.368 -1.181 0.006 -0.001 0.070 C4 C5 #9 H9 1 1 5 0 107.600 -2.949 0.029 -0.049 0.227 H9 C5 #9 C4 5 1 1 0 107.600 -2.949 0.001 0.000 0.070 C6 C5 #9 H8 1 1 5 0 109.266 -1.283 0.050 -0.037 0.227 H8 C5 #9 C6 5 1 1 0 109.266 -1.283 0.006 -0.001 0.070 C6 C5 #9 H9 1 1 5 0 112.583 2.034 0.050 0.058 0.227 H9 C5 #9 C6 5 1 1 0 112.583 2.034 0.001 0.000 0.070 H8 C5 #9 H9 5 1 5 0 106.320 -2.516 0.006 -0.005 0.115 H9 C5 #9 H8 5 1 5 0 106.320 -2.516 0.001 -0.001 0.115 N3 C6 #10 C5 8 1 1 0 109.810 1.520 0.046 0.049 0.282 C5 C6 #10 N3 1 1 8 0 109.810 1.520 0.050 0.026 0.136 N3 C6 #10 C7 8 1 2 0 114.053 2.500 0.046 0.105 0.363 C7 C6 #10 N3 2 1 8 0 114.053 2.500 0.062 0.083 0.214 N3 C6 #10 H2 8 1 5 0 108.247 -2.050 0.046 -0.085 0.358 H2 C6 #10 N3 5 1 8 0 108.247 -2.050 0.008 -0.001 0.027 C5 C6 #10 C7 1 1 2 0 108.957 -0.488 0.050 -0.008 0.136 C7 C6 #10 C5 2 1 1 0 108.957 -0.488 0.062 -0.015 0.197 C5 C6 #10 H2 1 1 5 0 108.975 -1.574 0.050 -0.045 0.227 H2 C6 #10 C5 5 1 1 0 108.975 -1.574 0.008 -0.002 0.070 C7 C6 #10 H2 2 1 5 0 106.655 -3.637 0.062 -0.131 0.234 H2 C6 #10 C7 5 1 2 0 106.655 -3.637 0.008 -0.006 0.088 C2 C7 #11 C6 64 2 1 2 113.963 0.079 0.020 0.001 0.300 C6 C7 #11 C2 1 2 64 2 113.963 0.079 0.062 0.004 0.300 C2 C7 #11 C8 64 2 2 2 123.403 -0.125 0.020 -0.002 0.300 C8 C7 #11 C2 2 2 64 2 123.403 -0.125 0.011 -0.001 0.300 C6 C7 #11 C8 1 2 2 0 122.604 0.463 0.062 0.015 0.203 C8 C7 #11 C6 2 2 1 0 122.604 0.463 0.011 0.003 0.207 C7 C8 #12 C9 2 2 1 0 121.325 -0.816 0.011 -0.005 0.207 C9 C8 #12 C7 1 2 2 0 121.325 -0.816 0.010 -0.004 0.203 C7 C8 #12 H3 2 2 5 0 120.591 -0.413 0.011 -0.002 0.207 H3 C8 #12 C7 5 2 2 0 120.591 -0.413 0.004 -0.001 0.157 C9 C8 #12 H3 1 2 5 0 118.080 -2.028 0.010 -0.011 0.215 H3 C8 #12 C9 5 2 1 0 118.080 -2.028 0.004 -0.002 0.128 C8 C9 #13 C10 2 1 1 0 112.088 2.643 0.010 0.013 0.197 C10 C9 #13 C8 1 1 2 0 112.088 2.643 0.025 0.023 0.136 C8 C9 #13 H10 2 1 5 0 109.283 -1.009 0.010 -0.006 0.234 H10 C9 #13 C8 5 1 2 0 109.283 -1.009 0.003 -0.001 0.088 C8 C9 #13 H11 2 1 5 0 108.869 -1.423 0.010 -0.008 0.234 H11 C9 #13 C8 5 1 2 0 108.869 -1.423 0.003 -0.001 0.088 C10 C9 #13 H10 1 1 5 0 108.844 -1.705 0.025 -0.024 0.227 H10 C9 #13 C10 5 1 1 0 108.844 -1.705 0.003 -0.001 0.070 C10 C9 #13 H11 1 1 5 0 110.298 -0.251 0.025 -0.004 0.227 H11 C9 #13 C10 5 1 1 0 110.298 -0.251 0.003 0.000 0.070 H10 C9 #13 H11 5 1 5 0 107.339 -1.497 0.003 -0.001 0.115 H11 C9 #13 H10 5 1 5 0 107.339 -1.497 0.003 -0.001 0.115 N3 C10 #14 C9 8 1 1 0 112.493 4.203 0.029 0.085 0.282 C9 C10 #14 N3 1 1 8 0 112.493 4.203 0.025 0.036 0.136 N3 C10 #14 H12 8 1 5 0 110.232 -0.065 0.029 -0.002 0.358 H12 C10 #14 N3 5 1 8 0 110.232 -0.065 0.006 0.000 0.027 N3 C10 #14 H13 8 1 5 0 110.859 0.562 0.029 0.014 0.358 H13 C10 #14 N3 5 1 8 0 110.859 0.562 0.002 0.000 0.027 C9 C10 #14 H12 1 1 5 0 109.346 -1.203 0.025 -0.017 0.227 H12 C10 #14 C9 5 1 1 0 109.346 -1.203 0.006 -0.001 0.070 C9 C10 #14 H13 1 1 5 0 106.855 -3.694 0.025 -0.053 0.227 H13 C10 #14 C9 5 1 1 0 106.855 -3.694 0.002 -0.001 0.070 H12 C10 #14 H13 5 1 5 0 106.845 -1.991 0.006 -0.004 0.115 H13 C10 #14 H12 5 1 5 0 106.845 -1.991 0.002 -0.001 0.115 N3 C11 #15 C12 8 1 1 0 112.145 3.855 0.028 0.077 0.282 C12 C11 #15 N3 1 1 8 0 112.145 3.855 0.027 0.035 0.136 N3 C11 #15 H14 8 1 5 0 110.787 0.490 0.028 0.012 0.358 H14 C11 #15 N3 5 1 8 0 110.787 0.490 0.001 0.000 0.027 N3 C11 #15 H15 8 1 5 0 110.834 0.537 0.028 0.014 0.358 H15 C11 #15 N3 5 1 8 0 110.834 0.537 0.005 0.000 0.027 C12 C11 #15 H14 1 1 5 0 106.660 -3.889 0.027 -0.060 0.227 H14 C11 #15 C12 5 1 1 0 106.660 -3.889 0.001 -0.001 0.070 C12 C11 #15 H15 1 1 5 0 110.313 -0.236 0.027 -0.004 0.227 H15 C11 #15 C12 5 1 1 0 110.313 -0.236 0.005 0.000 0.070 H14 C11 #15 H15 5 1 5 0 105.836 -3.000 0.001 -0.001 0.115 H15 C11 #15 H14 5 1 5 0 105.836 -3.000 0.005 -0.004 0.115 C11 C12 #16 C13 1 1 1 0 111.245 1.637 0.027 0.023 0.206 C13 C12 #16 C11 1 1 1 0 111.245 1.637 0.014 0.012 0.206 C11 C12 #16 H16 1 1 5 0 111.157 0.608 0.027 0.009 0.227 H16 C12 #16 C11 5 1 1 0 111.157 0.608 0.002 0.000 0.070 C11 C12 #16 H17 1 1 5 0 109.833 -0.716 0.027 -0.011 0.227 H17 C12 #16 C11 5 1 1 0 109.833 -0.716 0.004 0.000 0.070 C13 C12 #16 H16 1 1 5 0 108.214 -2.335 0.014 -0.019 0.227 H16 C12 #16 C13 5 1 1 0 108.214 -2.335 0.002 -0.001 0.070 C13 C12 #16 H17 1 1 5 0 108.955 -1.594 0.014 -0.013 0.227 H17 C12 #16 C13 5 1 1 0 108.955 -1.594 0.004 -0.001 0.070 H16 C12 #16 H17 5 1 5 0 107.323 -1.513 0.002 -0.001 0.115 H17 C12 #16 H16 5 1 5 0 107.323 -1.513 0.004 -0.002 0.115 C12 C13 #17 H18 1 1 5 0 110.241 -0.308 0.014 -0.003 0.227 H18 C13 #17 C12 5 1 1 0 110.241 -0.308 0.001 0.000 0.070 C12 C13 #17 H19 1 1 5 0 111.051 0.502 0.014 0.004 0.227 H19 C13 #17 C12 5 1 1 0 111.051 0.502 0.002 0.000 0.070 C12 C13 #17 H20 1 1 5 0 110.958 0.409 0.014 0.003 0.227 H20 C13 #17 C12 5 1 1 0 110.958 0.409 0.002 0.000 0.070 H18 C13 #17 H19 5 1 5 0 108.024 -0.812 0.001 0.000 0.115 H19 C13 #17 H18 5 1 5 0 108.024 -0.812 0.002 0.000 0.115 H18 C13 #17 H20 5 1 5 0 108.114 -0.722 0.001 0.000 0.115 H20 C13 #17 H18 5 1 5 0 108.114 -0.722 0.002 0.000 0.115 H19 C13 #17 H20 5 1 5 0 108.346 -0.490 0.002 0.000 0.115 H20 C13 #17 H19 5 1 5 0 108.346 -0.490 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5439 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N2 H4 H5 #21 63 40 28 28 -38.725 -0.230 -0.007 C1 N2 H5 H4 #20 63 40 28 28 37.733 -0.218 -0.007 H4 N2 H5 C1 #5 28 40 28 63 -37.523 -0.216 -0.007 C6 N3 C10 C11 #15 1 8 1 1 -52.161 0.000 0.000 C6 N3 C11 C10 #14 1 8 1 1 52.704 0.000 0.000 C10 N3 C11 C6 #10 1 8 1 1 -51.851 0.000 0.000 S1 C1 N1 N2 #3 44 63 66 40 0.955 0.001 0.050 S1 C1 N2 N1 #2 44 63 40 66 -1.007 0.001 0.050 N1 C1 N2 S1 #1 66 63 40 44 1.027 0.001 0.050 N1 C2 C3 C7 #11 66 64 63 2 -1.045 0.001 0.040 N1 C2 C7 C3 #7 66 64 2 63 1.109 0.001 0.040 C3 C2 C7 N1 #2 63 64 2 66 -1.110 0.001 0.040 S1 C3 C2 C4 #8 44 63 64 1 -0.273 0.000 0.050 S1 C3 C4 C2 #6 44 63 1 64 0.311 0.000 0.050 C2 C3 C4 S1 #1 64 63 1 44 -0.317 0.000 0.050 C2 C7 C6 C8 #12 64 2 1 2 -1.658 0.002 0.027 C2 C7 C8 C6 #10 64 2 2 1 1.815 0.002 0.027 C6 C7 C8 C2 #6 1 2 2 64 -1.799 0.002 0.027 C7 C8 C9 H3 #19 2 2 1 5 -0.664 0.000 0.013 C7 C8 H3 C9 #13 2 2 5 1 0.659 0.000 0.013 C9 C8 H3 C7 #11 1 2 5 2 -0.643 0.000 0.013 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.6521 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 N1 #2 C2 44 63 66 64 0 0.660 0.001 0.000 7.000 0.000 S1 C1 #5 N2 #3 H4 44 63 40 28 0 24.707 0.629 0.000 3.600 0.000 S1 C1 #5 N2 #3 H5 44 63 40 28 0 161.334 0.369 0.000 3.600 0.000 S1 C3 #7 C2 #6 N1 44 63 64 66 0 -0.853 0.002 0.000 7.000 0.000 S1 C3 #7 C2 #6 C7 44 63 64 2 0 -179.619 0.000 0.000 7.000 0.000 S1 C3 #7 C4 #8 C5 44 63 1 1 0 165.065 0.000 0.000 0.000 0.000 S1 C3 #7 C4 #8 H6 44 63 1 5 0 43.772 0.000 0.000 0.000 0.000 S1 C3 #7 C4 #8 H7 44 63 1 5 0 -75.048 0.000 0.000 0.000 0.000 N1 C1 #5 S1 #1 C3 66 63 44 63 0 -0.982 0.002 0.000 7.000 0.000 N1 C1 #5 N2 #3 H4 66 63 40 28 0 -154.091 0.687 0.000 3.600 0.000 N1 C1 #5 N2 #3 H5 66 63 40 28 0 -17.464 0.324 0.000 3.600 0.000 N1 C2 #6 C3 #7 C4 66 64 63 1 0 179.484 0.001 0.000 7.000 0.000 N1 C2 #6 C7 #11 C6 66 64 2 1 1 164.790 0.124 0.000 1.800 0.000 N1 C2 #6 C7 #11 C8 66 64 2 2 1 -17.196 0.157 0.000 1.800 0.000 N2 C1 #5 S1 #1 C3 40 63 44 63 0 -179.865 0.000 0.000 7.000 0.000 N2 C1 #5 N1 #2 C2 40 63 66 64 0 179.520 0.000 0.000 7.000 0.000 N3 C6 #10 C5 #9 C4 8 1 1 1 0 173.457 0.026 -1.420 -0.092 1.101 N3 C6 #10 C5 #9 H8 8 1 1 5 0 -65.507 -1.542 -0.744 -1.235 0.337 N3 C6 #10 C5 #9 H9 8 1 1 5 0 52.382 -1.361 -0.744 -1.235 0.337 N3 C6 #10 C7 #11 C2 8 1 2 64 2 168.377 0.000 0.000 0.000 0.000 N3 C6 #10 C7 #11 C8 8 1 2 2 0 -9.654 -0.394 0.541 0.539 -1.009 N3 C10 #14 C9 #13 C8 8 1 1 2 0 49.069 0.024 0.000 0.000 0.300 N3 C10 #14 C9 #13 H10 8 1 1 5 0 170.072 -0.020 -0.744 -1.235 0.337 N3 C10 #14 C9 #13 H11 8 1 1 5 0 -72.413 -1.572 -0.744 -1.235 0.337 N3 C11 #15 C12 #16 C13 8 1 1 1 0 -175.619 0.012 -1.420 -0.092 1.101 N3 C11 #15 C12 #16 H16 8 1 1 5 0 63.713 -1.526 -0.744 -1.235 0.337 N3 C11 #15 C12 #16 H17 8 1 1 5 0 -54.908 -1.407 -0.744 -1.235 0.337 C1 S1 #1 C3 #7 C2 63 44 63 64 0 0.973 0.002 0.000 7.000 0.000 C1 S1 #1 C3 #7 C4 63 44 63 1 0 -179.357 0.001 0.000 7.000 0.000 C1 N1 #2 C2 #6 C3 63 66 64 63 0 0.139 0.000 0.000 7.000 0.000 C1 N1 #2 C2 #6 C7 63 66 64 2 0 178.906 0.003 0.000 7.000 0.000 C2 C3 #7 C4 #8 C5 64 63 1 1 0 -15.319 0.000 0.000 0.000 0.000 C2 C3 #7 C4 #8 H6 64 63 1 5 0 -136.612 0.000 0.000 0.000 0.000 C2 C3 #7 C4 #8 H7 64 63 1 5 0 104.568 0.000 0.000 0.000 0.000 C2 C7 #11 C6 #10 C5 64 2 1 1 2 45.304 0.000 0.000 0.000 0.000 C2 C7 #11 C6 #10 H2 64 2 1 5 2 -72.188 0.000 0.000 0.000 0.000 C2 C7 #11 C8 #12 C9 64 2 2 1 0 -179.574 0.001 0.000 12.000 0.000 C2 C7 #11 C8 #12 H3 64 2 2 5 0 -0.346 0.000 0.000 12.000 0.000 C3 C2 #6 C7 #11 C6 63 64 2 1 1 -16.519 0.146 0.000 1.800 0.000 C3 C2 #6 C7 #11 C8 63 64 2 2 1 161.495 0.181 0.000 1.800 0.000 C3 C4 #8 C5 #9 C6 63 1 1 1 0 44.861 0.045 0.000 0.000 0.300 C3 C4 #8 C5 #9 H8 63 1 1 5 0 -76.115 0.050 0.000 0.000 0.300 C3 C4 #8 C5 #9 H9 63 1 1 5 0 168.797 0.025 0.000 0.000 0.300 C4 C3 #7 C2 #6 C7 1 63 64 2 0 0.718 0.001 0.000 7.000 0.000 C4 C5 #9 C6 #10 C7 1 1 1 2 0 -60.967 0.116 -0.295 0.438 0.584 C4 C5 #9 C6 #10 H2 1 1 1 5 0 55.046 0.084 0.639 -0.630 0.264 C5 C6 #10 N3 #4 C10 1 1 8 1 0 162.554 0.113 -0.439 0.786 0.272 C5 C6 #10 N3 #4 C11 1 1 8 1 0 -75.462 0.504 -0.439 0.786 0.272 C5 C6 #10 C7 #11 C8 1 1 2 2 0 -132.728 -0.494 -0.494 0.274 -0.630 C6 N3 #4 C10 #14 C9 1 8 1 1 0 -60.633 0.270 -0.439 0.786 0.272 C6 N3 #4 C10 #14 H12 1 8 1 5 0 61.693 -0.008 0.393 -0.385 0.562 C6 N3 #4 C10 #14 H13 1 8 1 5 0 179.788 0.000 0.393 -0.385 0.562 C6 N3 #4 C11 #15 C12 1 8 1 1 0 160.952 0.134 -0.439 0.786 0.272 C6 N3 #4 C11 #15 H14 1 8 1 5 0 41.904 0.288 0.393 -0.385 0.562 C6 N3 #4 C11 #15 H15 1 8 1 5 0 -75.276 -0.028 0.393 -0.385 0.562 C6 C5 #9 C4 #8 H6 1 1 1 5 0 167.236 0.006 0.639 -0.630 0.264 C6 C5 #9 C4 #8 H7 1 1 1 5 0 -74.932 -0.147 0.639 -0.630 0.264 C6 C7 #11 C8 #12 C9 1 2 2 1 0 -1.728 -0.392 -0.403 12.000 0.000 C6 C7 #11 C8 #12 H3 1 2 2 5 0 177.500 0.023 0.000 12.000 0.000 C7 C6 #10 N3 #4 C10 2 1 8 1 0 39.945 0.002 0.000 -0.300 0.500 C7 C6 #10 N3 #4 C11 2 1 8 1 0 161.929 0.075 0.000 -0.300 0.500 C7 C6 #10 C5 #9 H8 2 1 1 5 0 60.069 -0.068 0.321 -0.411 0.144 C7 C6 #10 C5 #9 H9 2 1 1 5 0 177.958 0.000 0.321 -0.411 0.144 C7 C8 #12 C9 #13 C10 2 2 1 1 0 -17.340 -0.967 -0.494 0.274 -0.630 C7 C8 #12 C9 #13 H10 2 2 1 5 0 -138.088 -0.543 0.501 -0.410 -0.535 C7 C8 #12 C9 #13 H11 2 2 1 5 0 104.960 -0.653 0.501 -0.410 -0.535 C8 C7 #11 C6 #10 H2 2 2 1 5 0 109.780 -0.695 0.501 -0.410 -0.535 C8 C9 #13 C10 #14 H12 2 1 1 5 0 -73.756 -0.156 0.321 -0.411 0.144 C8 C9 #13 C10 #14 H13 2 1 1 5 0 170.949 0.000 0.321 -0.411 0.144 C9 C10 #14 N3 #4 C11 1 1 8 1 0 176.347 0.005 -0.439 0.786 0.272 C10 N3 #4 C6 #10 H2 1 8 1 5 0 -78.586 -0.012 0.393 -0.385 0.562 C10 N3 #4 C11 #15 C12 1 8 1 1 0 -76.678 0.523 -0.439 0.786 0.272 C10 N3 #4 C11 #15 H14 1 8 1 5 0 164.273 0.069 0.393 -0.385 0.562 C10 N3 #4 C11 #15 H15 1 8 1 5 0 47.094 0.185 0.393 -0.385 0.562 C10 C9 #13 C8 #12 H3 1 1 2 5 0 163.413 0.065 0.075 0.000 0.358 C11 N3 #4 C6 #10 H2 1 8 1 5 0 43.398 0.257 0.393 -0.385 0.562 C11 N3 #4 C10 #14 H12 1 8 1 5 0 -61.327 -0.005 0.393 -0.385 0.562 C11 N3 #4 C10 #14 H13 1 8 1 5 0 56.768 0.039 0.393 -0.385 0.562 C11 C12 #16 C13 #17 H18 1 1 1 5 0 -179.909 0.000 0.639 -0.630 0.264 C11 C12 #16 C13 #17 H19 1 1 1 5 0 60.402 0.001 0.639 -0.630 0.264 C11 C12 #16 C13 #17 H20 1 1 1 5 0 -60.168 0.004 0.639 -0.630 0.264 C13 C12 #16 C11 #15 H14 1 1 1 5 0 -54.170 0.099 0.639 -0.630 0.264 C13 C12 #16 C11 #15 H15 1 1 1 5 0 60.318 0.002 0.639 -0.630 0.264 H2 C6 #10 C5 #9 H8 5 1 1 5 0 176.082 -0.003 0.284 -1.386 0.314 H2 C6 #10 C5 #9 H9 5 1 1 5 0 -66.029 -0.950 0.284 -1.386 0.314 H3 C8 #12 C9 #13 H10 5 2 1 5 0 42.665 -0.519 -0.523 -0.228 0.208 H3 C8 #12 C9 #13 H11 5 2 1 5 0 -74.287 -0.516 -0.523 -0.228 0.208 H6 C4 #8 C5 #9 H8 5 1 1 5 0 46.260 -0.444 0.284 -1.386 0.314 H6 C4 #8 C5 #9 H9 5 1 1 5 0 -68.828 -0.995 0.284 -1.386 0.314 H7 C4 #8 C5 #9 H8 5 1 1 5 0 164.092 -0.047 0.284 -1.386 0.314 H7 C4 #8 C5 #9 H9 5 1 1 5 0 49.004 -0.529 0.284 -1.386 0.314 H10 C9 #13 C10 #14 H12 5 1 1 5 0 47.246 -0.475 0.284 -1.386 0.314 H10 C9 #13 C10 #14 H13 5 1 1 5 0 -68.049 -0.984 0.284 -1.386 0.314 H11 C9 #13 C10 #14 H12 5 1 1 5 0 164.762 -0.043 0.284 -1.386 0.314 H11 C9 #13 C10 #14 H13 5 1 1 5 0 49.466 -0.543 0.284 -1.386 0.314 H14 C11 #15 C12 #16 H16 5 1 1 5 0 -174.838 -0.005 0.284 -1.386 0.314 H14 C11 #15 C12 #16 H17 5 1 1 5 0 66.541 -0.959 0.284 -1.386 0.314 H15 C11 #15 C12 #16 H16 5 1 1 5 0 -60.350 -0.835 0.284 -1.386 0.314 H15 C11 #15 C12 #16 H17 5 1 1 5 0 -178.971 0.000 0.284 -1.386 0.314 H16 C12 #16 C13 #17 H18 5 1 1 5 0 -57.525 -0.767 0.284 -1.386 0.314 H16 C12 #16 C13 #17 H19 5 1 1 5 0 -177.214 -0.001 0.284 -1.386 0.314 H16 C12 #16 C13 #17 H20 5 1 1 5 0 62.217 -0.876 0.284 -1.386 0.314 H17 C12 #16 C13 #17 H18 5 1 1 5 0 58.864 -0.800 0.284 -1.386 0.314 H17 C12 #16 C13 #17 H19 5 1 1 5 0 -60.825 -0.845 0.284 -1.386 0.314 H17 C12 #16 C13 #17 H20 5 1 1 5 0 178.606 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -17.4477 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -17.917 26.161 61.728 -35.567 -39.355 -4.723 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #6 N2 #3 3.483 0.075 0.440 -0.365 -11.291 4.055 0.068 C2 #6 N3 #4 3.816 -0.048 0.179 -0.227 -9.455 4.115 0.069 C3 #7 N2 #3 3.729 -0.040 0.195 -0.235 8.157 4.055 0.068 C3 #7 N3 #4 4.272 -0.066 0.043 -0.108 8.713 4.115 0.069 C4 #8 N1 #2 3.749 -0.067 0.079 -0.146 -6.671 3.795 0.067 C4 #8 N3 #4 3.866 -0.068 0.102 -0.170 -9.273 3.984 0.070 C4 #8 C1 #5 3.879 -0.059 0.124 -0.184 5.273 4.075 0.067 C5 #9 S1 #1 4.093 -0.127 0.167 -0.294 0.000 4.180 0.128 C5 #9 N1 #2 4.210 -0.051 0.017 -0.068 0.000 3.795 0.067 C5 #9 C2 #6 2.845 2.421 3.775 -1.354 0.000 4.075 0.067 C6 #10 S1 #1 4.505 -0.108 0.049 -0.157 -2.381 4.180 0.128 C6 #10 N1 #2 3.782 -0.067 0.070 -0.138 -14.997 3.795 0.067 C6 #10 C1 #5 4.659 -0.044 0.012 -0.055 13.301 4.075 0.067 C6 #10 C3 #7 2.824 2.619 4.037 -1.419 -4.952 4.075 0.067 C7 #11 S1 #1 3.908 -0.064 0.424 -0.488 0.464 4.286 0.134 C7 #11 C1 #5 3.550 0.118 0.519 -0.400 -2.947 4.193 0.068 C7 #11 C4 #8 3.006 1.282 2.235 -0.953 -1.353 4.075 0.067 C8 #12 S1 #1 4.944 -0.084 0.021 -0.105 1.533 4.286 0.134 C8 #12 N1 #2 2.921 1.192 2.086 -0.894 13.655 3.955 0.063 C8 #12 N3 #4 2.895 2.319 3.661 -1.342 19.743 4.115 0.069 C8 #12 C1 #5 4.196 -0.068 0.067 -0.135 -10.416 4.193 0.068 C8 #12 C3 #7 3.676 0.026 0.345 -0.319 2.697 4.193 0.068 C8 #12 C4 #8 4.317 -0.060 0.032 -0.091 -3.945 4.075 0.067 C8 #12 C5 #9 3.662 -0.015 0.252 -0.267 0.000 4.075 0.067 C9 #13 C2 #6 3.815 -0.052 0.153 -0.205 1.614 4.075 0.067 C9 #13 C5 #9 4.219 -0.059 0.028 -0.086 0.000 3.938 0.068 C9 #13 C6 #10 2.952 1.064 1.941 -0.877 4.681 3.938 0.068 C10 #14 C2 #6 4.223 -0.063 0.042 -0.105 3.802 4.075 0.067 C10 #14 C5 #9 3.795 -0.064 0.108 -0.173 0.000 3.938 0.068 C10 #14 C7 #11 2.807 2.790 4.264 -1.474 -2.170 4.075 0.067 C11 #15 C4 #8 4.414 -0.049 0.015 -0.064 3.615 3.938 0.068 C11 #15 C5 #9 3.100 0.526 1.166 -0.640 0.000 3.938 0.068 C11 #15 C7 #11 3.831 -0.054 0.145 -0.199 -1.597 4.075 0.067 C11 #15 C8 #12 4.305 -0.060 0.033 -0.093 -5.933 4.075 0.067 C11 #15 C9 #13 3.802 -0.065 0.106 -0.170 2.412 3.938 0.068 C12 #16 C5 #9 4.272 -0.056 0.024 -0.079 0.000 3.938 0.068 C12 #16 C6 #10 3.807 -0.065 0.104 -0.169 0.000 3.938 0.068 C12 #16 C9 #13 4.433 -0.048 0.014 -0.062 0.000 3.938 0.068 C12 #16 C10 #14 3.095 0.540 1.187 -0.647 0.000 3.938 0.068 C13 #17 N3 #4 3.842 -0.066 0.111 -0.177 0.000 3.984 0.070 C13 #17 C10 #14 4.461 -0.046 0.013 -0.060 0.000 3.938 0.068 H2 #18 C2 #6 2.817 0.435 0.772 -0.337 0.000 3.793 0.025 H2 #18 C3 #7 3.028 0.151 0.363 -0.212 0.000 3.793 0.025 H2 #18 C4 #8 2.752 0.335 0.654 -0.319 0.000 3.599 0.028 H2 #18 C8 #12 3.142 0.074 0.241 -0.167 0.000 3.793 0.025 H2 #18 C9 #13 3.554 -0.028 0.033 -0.061 0.000 3.599 0.028 H2 #18 C10 #14 2.827 0.226 0.495 -0.269 0.000 3.599 0.028 H2 #18 C11 #15 2.563 0.821 1.325 -0.504 0.000 3.599 0.028 H3 #19 N1 #2 2.640 0.279 0.605 -0.326 -10.469 3.368 0.034 H3 #19 C1 #5 3.917 -0.024 0.016 -0.040 5.802 3.793 0.025 H3 #19 C2 #6 2.697 0.730 1.175 -0.445 2.464 3.793 0.025 H3 #19 C3 #7 4.034 -0.022 0.011 -0.033 -1.707 3.793 0.025 H3 #19 C6 #10 3.527 -0.028 0.036 -0.064 4.263 3.599 0.028 H3 #19 C10 #14 3.493 -0.027 0.041 -0.068 2.847 3.599 0.028 H4 #20 S1 #1 2.802 -0.030 0.029 -0.059 -2.795 2.793 0.030 H5 #21 N1 #2 2.503 -0.018 0.017 -0.035 -22.058 2.494 0.018 H6 #22 S1 #1 3.002 0.538 1.047 -0.509 0.000 3.929 0.044 H6 #22 C2 #6 3.341 0.006 0.118 -0.112 0.000 3.793 0.025 H6 #22 C6 #10 3.495 -0.027 0.041 -0.068 0.000 3.599 0.028 H6 #22 C7 #11 3.903 -0.024 0.017 -0.041 0.000 3.793 0.025 H7 #23 S1 #1 3.187 0.206 0.552 -0.346 0.000 3.929 0.044 H7 #23 C2 #6 3.150 0.070 0.234 -0.164 0.000 3.793 0.025 H7 #23 C6 #10 2.918 0.131 0.351 -0.219 0.000 3.599 0.028 H7 #23 C7 #11 3.579 -0.021 0.051 -0.072 0.000 3.793 0.025 H7 #23 H2 #18 2.689 -0.008 0.075 -0.083 0.000 2.970 0.022 H8 #24 S1 #1 4.355 -0.034 0.012 -0.045 0.000 3.929 0.044 H8 #24 N3 #4 2.783 0.368 0.699 -0.331 0.000 3.667 0.028 H8 #24 C2 #6 3.096 0.101 0.285 -0.184 0.000 3.793 0.025 H8 #24 C3 #7 2.844 0.384 0.701 -0.317 0.000 3.793 0.025 H8 #24 C7 #11 2.750 0.583 0.976 -0.393 0.000 3.793 0.025 H8 #24 C8 #12 3.654 -0.023 0.039 -0.063 0.000 3.793 0.025 H8 #24 C11 #15 3.603 -0.028 0.028 -0.056 0.000 3.599 0.028 H8 #24 H2 #18 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H8 #24 H6 #22 2.409 0.100 0.267 -0.168 0.000 2.970 0.022 H8 #24 H7 #23 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H9 #25 N3 #4 2.729 0.478 0.854 -0.376 0.000 3.667 0.028 H9 #25 C2 #6 3.896 -0.024 0.017 -0.041 0.000 3.793 0.025 H9 #25 C3 #7 3.390 -0.003 0.099 -0.102 0.000 3.793 0.025 H9 #25 C7 #11 3.500 -0.016 0.067 -0.083 0.000 3.793 0.025 H9 #25 C11 #15 2.790 0.276 0.569 -0.293 0.000 3.599 0.028 H9 #25 C12 #16 3.833 -0.025 0.012 -0.037 0.000 3.599 0.028 H9 #25 H2 #18 2.590 0.012 0.117 -0.105 0.000 2.970 0.022 H9 #25 H6 #22 2.523 0.034 0.159 -0.124 0.000 2.970 0.022 H9 #25 H7 #23 2.393 0.113 0.288 -0.175 0.000 2.970 0.022 H10 #26 N3 #4 3.429 -0.021 0.065 -0.086 0.000 3.667 0.028 H10 #26 C6 #10 3.868 -0.024 0.011 -0.035 0.000 3.599 0.028 H10 #26 C7 #11 3.267 0.024 0.154 -0.130 0.000 3.793 0.025 H10 #26 H3 #19 2.475 0.057 0.198 -0.141 0.000 2.970 0.022 H11 #27 N3 #4 2.868 0.238 0.511 -0.273 0.000 3.667 0.028 H11 #27 C6 #10 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028 H11 #27 C7 #11 3.080 0.111 0.301 -0.190 0.000 3.793 0.025 H11 #27 H3 #19 2.649 -0.001 0.089 -0.091 0.000 2.970 0.022 H12 #28 C6 #10 2.706 0.423 0.779 -0.356 0.000 3.599 0.028 H12 #28 C7 #11 3.054 0.130 0.331 -0.201 0.000 3.793 0.025 H12 #28 C8 #12 2.868 0.343 0.643 -0.300 0.000 3.793 0.025 H12 #28 C11 #15 2.680 0.481 0.860 -0.379 0.000 3.599 0.028 H12 #28 C12 #16 3.561 -0.028 0.032 -0.060 0.000 3.599 0.028 H12 #28 H2 #18 2.653 -0.002 0.088 -0.090 0.000 2.970 0.022 H12 #28 H10 #26 2.400 0.107 0.279 -0.172 0.000 2.970 0.022 H12 #28 H11 #27 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H13 #29 C6 #10 3.406 -0.024 0.056 -0.081 0.000 3.599 0.028 H13 #29 C7 #11 3.856 -0.024 0.020 -0.044 0.000 3.793 0.025 H13 #29 C8 #12 3.419 -0.007 0.090 -0.097 0.000 3.793 0.025 H13 #29 C11 #15 2.651 0.551 0.957 -0.406 0.000 3.599 0.028 H13 #29 C12 #16 2.750 0.339 0.660 -0.321 0.000 3.599 0.028 H13 #29 H10 #26 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H13 #29 H11 #27 2.394 0.112 0.287 -0.175 0.000 2.970 0.022 H14 #30 C4 #8 3.894 -0.023 0.010 -0.033 0.000 3.599 0.028 H14 #30 C5 #9 2.692 0.452 0.819 -0.367 0.000 3.599 0.028 H14 #30 C6 #10 2.587 0.738 1.212 -0.474 0.000 3.599 0.028 H14 #30 C10 #14 3.365 -0.022 0.065 -0.087 0.000 3.599 0.028 H14 #30 C13 #17 2.671 0.502 0.889 -0.387 0.000 3.599 0.028 H14 #30 H2 #18 2.614 0.006 0.105 -0.099 0.000 2.970 0.022 H14 #30 H9 #25 2.052 0.879 1.348 -0.470 0.000 2.970 0.022 H15 #31 C5 #9 3.748 -0.026 0.017 -0.043 0.000 3.599 0.028 H15 #31 C6 #10 2.847 0.201 0.458 -0.257 0.000 3.599 0.028 H15 #31 C10 #14 2.579 0.765 1.249 -0.484 0.000 3.599 0.028 H15 #31 C13 #17 2.778 0.294 0.595 -0.301 0.000 3.599 0.028 H15 #31 H2 #18 2.537 0.029 0.149 -0.120 0.000 2.970 0.022 H15 #31 H12 #28 2.372 0.132 0.318 -0.186 0.000 2.970 0.022 H15 #31 H13 #29 2.833 -0.020 0.039 -0.059 0.000 2.970 0.022 H16 #32 N3 #4 2.805 0.330 0.645 -0.315 0.000 3.667 0.028 H16 #32 C10 #14 2.845 0.203 0.461 -0.258 0.000 3.599 0.028 H16 #32 H13 #29 2.153 0.513 0.858 -0.345 0.000 2.970 0.022 H16 #32 H14 #30 3.051 -0.021 0.015 -0.036 0.000 2.970 0.022 H16 #32 H15 #31 2.531 0.031 0.153 -0.122 0.000 2.970 0.022 H17 #33 N3 #4 2.719 0.502 0.886 -0.385 0.000 3.667 0.028 H17 #33 C10 #14 3.497 -0.027 0.040 -0.068 0.000 3.599 0.028 H17 #33 H14 #30 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H17 #33 H15 #31 3.080 -0.020 0.014 -0.034 0.000 2.970 0.022 H18 #34 C11 #15 3.475 -0.027 0.044 -0.071 0.000 3.599 0.028 H18 #34 H16 #32 2.454 0.069 0.218 -0.149 0.000 2.970 0.022 H18 #34 H17 #33 2.475 0.057 0.198 -0.141 0.000 2.970 0.022 H19 #35 C11 #15 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H19 #35 H14 #30 2.476 0.056 0.197 -0.141 0.000 2.970 0.022 H19 #35 H15 #31 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022 H19 #35 H16 #32 3.057 -0.021 0.015 -0.036 0.000 2.970 0.022 H19 #35 H17 #33 2.499 0.045 0.177 -0.132 0.000 2.970 0.022 H20 #36 C11 #15 2.782 0.288 0.586 -0.298 0.000 3.599 0.028 H20 #36 H14 #30 3.021 -0.021 0.017 -0.039 0.000 2.970 0.022 H20 #36 H15 #31 2.586 0.013 0.119 -0.106 0.000 2.970 0.022 H20 #36 H16 #32 2.495 0.047 0.181 -0.134 0.000 2.970 0.022 H20 #36 H17 #33 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-ACETONYLIDENE-4-DICYANOMETHYLENE-1,3-DITHIETANE 981051421 New Structure Name/Conformational Index: SOPZEC RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S O1 #3 O=CR N1 #4 NSP N2 #5 NSP C1 #6 CE4R C2 #7 CE4R C3 #8 C=C C4 #9 CSP C5 #10 CSP C6 #11 C=C C7 #12 C=OR C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 15 O1 #3 7 N1 #4 42 N2 #5 42 C1 #6 30 C2 #7 30 C3 #8 2 C4 #9 4 C5 #10 4 C6 #11 2 C7 #12 3 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 N1 #4 0.000 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.140 S2 #2 -0.140 O1 #3 -0.570 N1 #4 -0.557 N2 #5 -0.557 C1 #6 0.109 C2 #7 0.109 C3 #8 0.161 C4 #9 0.492 C5 #10 0.492 C6 #11 -0.105 C7 #12 0.495 C8 #13 0.061 H1 #14 0.150 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -13.45857 Bond Stretching 0.75570 Angle Bending 5.81404 Out-of-Plane Bending 0.01998 Stretch-Bend -0.41926 Bond Torsion Rotatable Bonds -0.41882 Ring Bonds 0.00053 Total Torsion -0.41829 Nonbonded vdW Repulsion 22.96911 vdW Attraction -14.44367 Net vdW 8.52544 Electrostatic -27.73617 RMS gradient = 2.46E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #6 15 30 0 1.749 1.731 0.018 0.086 3.750 S1 #1 C2 #7 15 30 0 1.745 1.731 0.014 0.051 3.750 S2 #2 C1 #6 15 30 0 1.738 1.731 0.007 0.013 3.750 S2 #2 C2 #7 15 30 0 1.743 1.731 0.012 0.037 3.750 O1 #3 C7 #12 7 3 0 1.226 1.222 0.004 0.018 12.950 N1 #4 C4 #9 42 4 0 1.161 1.160 0.001 0.000 16.582 N2 #5 C5 #10 42 4 0 1.160 1.160 0.000 0.000 16.582 C1 #6 C6 #11 30 2 0 1.339 1.331 0.008 0.034 8.166 C2 #7 C3 #8 30 2 0 1.351 1.331 0.020 0.224 8.166 C3 #8 C4 #9 2 4 1 1.428 1.415 0.013 0.072 5.657 C3 #8 C5 #10 2 4 1 1.428 1.415 0.013 0.071 5.657 C6 #11 C7 #12 2 3 1 1.484 1.468 0.016 0.079 4.565 C6 #11 H1 #14 2 5 0 1.083 1.083 0.000 0.000 5.170 C7 #12 C8 #13 3 1 0 1.508 1.492 0.016 0.070 4.190 C8 #13 H2 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #13 H3 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #13 H4 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.7557 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 30 15 30 4 80.468 79.546 0.922 0.032 1.732 C1 S2 #2 C2 30 15 30 4 80.840 79.546 1.294 0.063 1.732 S1 C1 #6 S2 15 30 15 4 99.355 101.359 -2.004 0.111 1.239 S1 C1 #6 C6 15 30 2 0 126.497 130.439 -3.942 0.282 0.805 S2 C1 #6 C6 15 30 2 0 134.147 130.439 3.708 0.236 0.805 S1 C2 #7 S2 15 30 15 4 99.334 101.359 -2.025 0.113 1.239 S1 C2 #7 C3 15 30 2 0 130.300 130.439 -0.139 0.000 0.805 S2 C2 #7 C3 15 30 2 0 130.367 130.439 -0.072 0.000 0.805 C2 C3 #8 C4 30 2 4 1 122.359 126.938 -4.579 0.388 0.819 C2 C3 #8 C5 30 2 4 1 122.654 126.938 -4.284 0.339 0.819 C4 C3 #8 C5 4 2 4 2 114.987 124.158 -9.171 1.632 0.832 N1 C4 #9 C3 42 4 2 1 179.584 180.000 -0.416 0.002 0.474 N2 C5 #10 C3 42 4 2 1 179.599 180.000 -0.401 0.002 0.474 C1 C6 #11 C7 30 2 3 1 122.255 112.209 10.046 2.109 1.025 C1 C6 #11 H1 30 2 5 0 120.281 120.000 0.281 0.001 0.572 C7 C6 #11 H1 3 2 5 1 117.463 117.291 0.172 0.000 0.487 O1 C7 #12 C6 7 3 2 1 123.271 122.623 0.648 0.009 0.936 O1 C7 #12 C8 7 3 1 0 120.504 124.410 -3.906 0.322 0.938 C6 C7 #12 C8 2 3 1 1 116.204 116.853 -0.649 0.010 1.106 C7 C8 #13 H2 3 1 5 0 111.151 108.385 2.766 0.107 0.650 C7 C8 #13 H3 3 1 5 0 109.368 108.385 0.983 0.014 0.650 C7 C8 #13 H4 3 1 5 0 109.188 108.385 0.803 0.009 0.650 H2 C8 #13 H3 5 1 5 0 109.565 108.836 0.729 0.006 0.516 H2 C8 #13 H4 5 1 5 0 107.704 108.836 -1.132 0.015 0.516 H3 C8 #13 H4 5 1 5 0 109.842 108.836 1.006 0.011 0.516 TOTAL ANGLE STRAIN ENERGY = 5.8140 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 30 15 30 4 80.468 0.922 0.018 0.013 0.300 C2 S1 #1 C1 30 15 30 4 80.468 0.922 0.014 0.010 0.300 C1 S2 #2 C2 30 15 30 4 80.840 1.294 0.007 0.007 0.300 C2 S2 #2 C1 30 15 30 4 80.840 1.294 0.012 0.011 0.300 S1 C1 #6 S2 15 30 15 4 99.355 -2.004 0.018 -0.046 0.500 S2 C1 #6 S1 15 30 15 4 99.355 -2.004 0.007 -0.017 0.500 S1 C1 #6 C6 15 30 2 0 126.497 -3.942 0.018 -0.090 0.500 C6 C1 #6 S1 2 30 15 0 126.497 -3.942 0.008 -0.023 0.300 S2 C1 #6 C6 15 30 2 0 134.147 3.708 0.007 0.032 0.500 C6 C1 #6 S2 2 30 15 0 134.147 3.708 0.008 0.021 0.300 S1 C2 #7 S2 15 30 15 4 99.334 -2.025 0.014 -0.035 0.500 S2 C2 #7 S1 15 30 15 4 99.334 -2.025 0.012 -0.030 0.500 S1 C2 #7 C3 15 30 2 0 130.300 -0.139 0.014 -0.002 0.500 C3 C2 #7 S1 2 30 15 0 130.300 -0.139 0.020 -0.002 0.300 S2 C2 #7 C3 15 30 2 0 130.367 -0.072 0.012 -0.001 0.500 C3 C2 #7 S2 2 30 15 0 130.367 -0.072 0.020 -0.001 0.300 C2 C3 #8 C4 30 2 4 1 122.359 -4.579 0.020 -0.069 0.300 C4 C3 #8 C2 4 2 30 1 122.359 -4.579 0.013 -0.046 0.300 C2 C3 #8 C5 30 2 4 1 122.654 -4.284 0.020 -0.064 0.300 C5 C3 #8 C2 4 2 30 1 122.654 -4.284 0.013 -0.043 0.300 C4 C3 #8 C5 4 2 4 3 114.987 -9.171 0.013 -0.093 0.300 C5 C3 #8 C4 4 2 4 3 114.987 -9.171 0.013 -0.093 0.300 C1 C6 #11 C7 30 2 3 1 122.255 10.046 0.008 0.058 0.300 C7 C6 #11 C1 3 2 30 1 122.255 10.046 0.016 0.119 0.300 C1 C6 #11 H1 30 2 5 0 120.281 0.281 0.008 0.002 0.300 H1 C6 #11 C1 5 2 30 0 120.281 0.281 0.000 0.000 0.100 C7 C6 #11 H1 3 2 5 1 117.463 0.172 0.016 0.002 0.264 H1 C6 #11 C7 5 2 3 1 117.463 0.172 0.000 0.000 0.156 O1 C7 #12 C6 7 3 2 1 123.271 0.648 0.004 0.006 0.794 C6 C7 #12 O1 2 3 7 1 123.271 0.648 0.016 0.005 0.214 O1 C7 #12 C8 7 3 1 0 120.504 -3.906 0.004 -0.037 0.856 C8 C7 #12 O1 1 3 7 0 120.504 -3.906 0.016 -0.023 0.154 C6 C7 #12 C8 2 3 1 2 116.204 -0.649 0.016 -0.011 0.409 C8 C7 #12 C6 1 3 2 2 116.204 -0.649 0.016 -0.006 0.246 C7 C8 #13 H2 3 1 5 0 111.151 2.766 0.016 0.017 0.157 H2 C8 #13 C7 5 1 3 0 111.151 2.766 0.001 0.000 0.115 C7 C8 #13 H3 3 1 5 0 109.368 0.983 0.016 0.006 0.157 H3 C8 #13 C7 5 1 3 0 109.368 0.983 0.000 0.000 0.115 C7 C8 #13 H4 3 1 5 0 109.188 0.803 0.016 0.005 0.157 H4 C8 #13 C7 5 1 3 0 109.188 0.803 0.001 0.000 0.115 H2 C8 #13 H3 5 1 5 0 109.565 0.729 0.001 0.000 0.115 H3 C8 #13 H2 5 1 5 0 109.565 0.729 0.000 0.000 0.115 H2 C8 #13 H4 5 1 5 0 107.704 -1.132 0.001 0.000 0.115 H4 C8 #13 H2 5 1 5 0 107.704 -1.132 0.001 0.000 0.115 H3 C8 #13 H4 5 1 5 0 109.842 1.006 0.000 0.000 0.115 H4 C8 #13 H3 5 1 5 0 109.842 1.006 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4193 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 S2 C6 #11 15 30 15 2 -0.186 0.000 0.010 S1 C1 C6 S2 #2 15 30 2 15 0.228 0.000 0.010 S2 C1 C6 S1 #1 15 30 2 15 -0.256 0.000 0.010 S1 C2 S2 C3 #8 15 30 15 2 0.000 0.000 0.010 S1 C2 C3 S2 #2 15 30 2 15 0.000 0.000 0.010 S2 C2 C3 S1 #1 15 30 2 15 0.000 0.000 0.010 C2 C3 C4 C5 #10 30 2 4 4 0.000 0.000 0.020 C2 C3 C5 C4 #9 30 2 4 4 0.000 0.000 0.020 C4 C3 C5 C2 #7 4 2 4 30 0.000 0.000 0.020 C1 C6 C7 H1 #14 30 2 3 5 0.079 0.000 0.012 C1 C6 H1 C7 #12 30 2 5 3 -0.077 0.000 0.012 C7 C6 H1 C1 #6 3 2 5 30 0.075 0.000 0.012 O1 C7 C6 C8 #13 7 3 2 1 -1.531 0.007 0.138 O1 C7 C8 C6 #11 7 3 1 2 1.486 0.007 0.138 C6 C7 C8 O1 #3 2 3 1 7 -1.427 0.006 0.138 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0200 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #6 S2 #2 C2 15 30 15 30 4 -0.450 0.000 0.000 1.423 0.000 S1 C1 #6 C6 #11 C7 15 30 2 3 0 179.871 0.000 0.000 12.000 0.000 S1 C1 #6 C6 #11 H1 15 30 2 5 0 -0.038 0.000 0.000 12.000 0.000 S1 C2 #7 S2 #2 C1 15 30 15 30 4 0.451 0.000 0.000 1.423 0.000 S1 C2 #7 C3 #8 C4 15 30 2 4 0 -0.027 0.000 0.000 12.000 0.000 S1 C2 #7 C3 #8 C5 15 30 2 4 0 179.953 0.000 0.000 12.000 0.000 S2 C1 #6 S1 #1 C2 15 30 15 30 4 0.450 0.000 0.000 1.423 0.000 S2 C1 #6 C6 #11 C7 15 30 2 3 0 -0.448 0.001 0.000 12.000 0.000 S2 C1 #6 C6 #11 H1 15 30 2 5 0 179.644 0.000 0.000 12.000 0.000 S2 C2 #7 S1 #1 C1 15 30 15 30 4 -0.449 0.000 0.000 1.423 0.000 S2 C2 #7 C3 #8 C4 15 30 2 4 0 -179.974 0.000 0.000 12.000 0.000 S2 C2 #7 C3 #8 C5 15 30 2 4 0 0.006 0.000 0.000 12.000 0.000 O1 C7 #12 C6 #11 C1 7 3 2 30 1 -4.467 0.015 0.000 2.500 0.000 O1 C7 #12 C6 #11 H1 7 3 2 5 1 175.444 0.013 0.000 2.046 0.000 O1 C7 #12 C8 #13 H2 7 3 1 5 0 156.257 -0.096 0.659 -1.407 0.308 O1 C7 #12 C8 #13 H3 7 3 1 5 0 -82.638 -0.916 0.659 -1.407 0.308 O1 C7 #12 C8 #13 H4 7 3 1 5 0 37.579 0.162 0.659 -1.407 0.308 C1 S1 #1 C2 #7 C3 30 15 30 2 0 179.592 0.000 0.000 1.423 0.000 C1 S2 #2 C2 #7 C3 30 15 30 2 0 -179.589 0.000 0.000 1.423 0.000 C1 C6 #11 C7 #12 C8 30 2 3 1 1 177.240 0.006 0.000 2.500 0.000 C2 S1 #1 C1 #6 C6 30 15 30 2 0 -179.781 0.000 0.000 1.423 0.000 C2 S2 #2 C1 #6 C6 30 15 30 2 0 179.809 0.000 0.000 1.423 0.000 C6 C7 #12 C8 #13 H2 2 3 1 5 2 -25.399 0.071 0.000 0.000 0.115 C6 C7 #12 C8 #13 H3 2 3 1 5 2 95.706 0.074 0.000 0.000 0.115 C6 C7 #12 C8 #13 H4 2 3 1 5 2 -144.077 0.075 0.000 0.000 0.115 C8 C7 #12 C6 #11 H1 1 3 2 5 1 -2.849 0.175 0.213 1.728 -0.042 TOTAL TORSION STRAIN ENERGY = -0.4183 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -19.630 8.525 22.969 -14.444 -27.736 -0.419 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 S1 #1 4.622 -0.074 0.019 -0.093 5.672 4.040 0.113 O1 #3 S2 #2 3.051 1.600 2.987 -1.387 8.546 4.040 0.113 N1 #4 S1 #1 3.953 -0.114 0.250 -0.364 6.470 4.162 0.130 N2 #5 S2 #2 3.975 -0.118 0.233 -0.351 6.435 4.162 0.130 N2 #5 N1 #4 4.367 -0.052 0.016 -0.068 23.334 3.890 0.072 C1 #6 O1 #3 2.874 1.247 2.147 -0.900 -5.292 3.916 0.061 C2 #7 N1 #4 3.500 0.061 0.415 -0.354 -4.260 4.055 0.068 C2 #7 N2 #5 3.510 0.055 0.402 -0.347 -4.248 4.055 0.068 C3 #8 C1 #6 3.608 0.070 0.431 -0.361 1.195 4.193 0.068 C4 #9 S1 #1 3.246 1.717 3.285 -1.568 -5.205 4.268 0.133 C4 #9 S2 #2 4.117 -0.127 0.211 -0.337 -4.118 4.268 0.133 C4 #9 N2 #5 3.442 0.093 0.476 -0.383 -19.554 4.032 0.068 C4 #9 C1 #6 4.537 -0.055 0.023 -0.078 3.883 4.174 0.068 C5 #10 S1 #1 4.121 -0.127 0.208 -0.335 -4.114 4.268 0.133 C5 #10 S2 #2 3.253 1.671 3.219 -1.548 -5.195 4.268 0.133 C5 #10 N1 #4 3.448 0.088 0.466 -0.378 -19.519 4.032 0.068 C5 #10 C1 #6 4.539 -0.055 0.023 -0.078 3.881 4.174 0.068 C6 #11 C2 #7 3.594 0.081 0.451 -0.370 -0.779 4.193 0.068 C7 #12 S1 #1 4.139 -0.129 0.155 -0.284 -4.116 4.198 0.129 C7 #12 S2 #2 3.341 0.840 1.979 -1.139 -5.086 4.198 0.129 C7 #12 C2 #7 4.602 -0.048 0.015 -0.062 3.848 4.095 0.067 C8 #13 S2 #2 4.841 -0.079 0.019 -0.098 -0.580 4.180 0.128 C8 #13 C1 #6 3.791 -0.048 0.165 -0.213 0.431 4.075 0.067 H1 #14 S1 #1 2.963 0.645 1.199 -0.554 -1.736 3.929 0.044 H1 #14 S2 #2 3.787 -0.042 0.071 -0.113 -1.363 3.929 0.044 H1 #14 O1 #3 3.316 -0.036 0.031 -0.067 -6.327 3.280 0.036 H1 #14 C8 #13 2.678 0.484 0.864 -0.380 0.835 3.599 0.028 H2 #15 O1 #3 3.241 -0.036 0.042 -0.078 0.000 3.280 0.036 H2 #15 C1 #6 3.945 -0.023 0.015 -0.038 0.000 3.793 0.025 H2 #15 C6 #11 2.627 0.975 1.502 -0.527 0.000 3.793 0.025 H2 #15 H1 #14 2.356 0.147 0.341 -0.194 0.000 2.970 0.022 H3 #16 O1 #3 2.848 0.025 0.206 -0.181 0.000 3.280 0.036 H3 #16 C6 #11 3.080 0.112 0.302 -0.190 0.000 3.793 0.025 H3 #16 H1 #14 3.134 -0.020 0.011 -0.030 0.000 2.970 0.022 H4 #17 O1 #3 2.579 0.286 0.630 -0.344 0.000 3.280 0.036 H4 #17 C6 #11 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,5-DICHLORO-1-(4-NITROPHENYL)-1,2,4-TRIAZOLE (ABSOLUTE CON 981051421 New Structure Name/Conformational Index: SORBIK RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 6 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL O1 #3 O2N O2 #4 O2N N1 #5 NO2 N2 #6 NPYL N3 #7 N5A N4 #8 N5B C1 #9 CB C2 #10 CB C3 #11 CB C4 #12 CB C5 #13 CB C6 #14 CB C7 #15 C5A C8 #16 C5B H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 O1 #3 32 O2 #4 32 N1 #5 45 N2 #6 39 N3 #7 65 N4 #8 66 C1 #9 37 C2 #10 37 C3 #11 37 C4 #12 37 C5 #13 37 C6 #14 37 C7 #15 63 C8 #16 64 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 O1 #3 0.000 O2 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 N4 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.124 CL2 #2 -0.123 O1 #3 -0.520 O2 #4 -0.520 N1 #5 0.907 N2 #6 0.593 N3 #7 -0.707 N4 #8 -0.565 C1 #9 0.133 C2 #10 -0.150 C3 #11 -0.150 C4 #12 -0.023 C5 #13 -0.150 C6 #14 -0.150 C7 #15 0.310 C8 #16 0.639 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 77.59605 Bond Stretching 3.50106 Angle Bending 10.27297 Out-of-Plane Bending 0.09079 Stretch-Bend 1.08731 Bond Torsion Rotatable Bonds 1.05185 Ring Bonds 0.47829 Total Torsion 1.53014 Nonbonded vdW Repulsion 53.16623 vdW Attraction -25.75745 Net vdW 27.40877 Electrostatic 33.70501 RMS gradient = 3.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C7 #15 12 63 0 1.701 1.718 -0.017 0.076 3.413 CL2 #2 C8 #16 12 64 0 1.694 1.699 -0.005 0.006 3.649 O1 #3 N1 #5 32 45 0 1.239 1.233 0.006 0.025 9.420 O2 #4 N1 #5 32 45 0 1.239 1.233 0.006 0.023 9.420 N1 #5 C1 #9 45 37 0 1.468 1.431 0.037 0.438 4.705 N2 #6 N3 #7 39 65 0 1.364 1.339 0.025 0.244 5.513 N2 #6 C4 #12 39 37 1 1.430 1.388 0.042 0.657 5.650 N2 #6 C7 #15 39 63 0 1.383 1.364 0.019 0.156 6.301 N3 #7 C8 #16 65 64 0 1.333 1.335 -0.002 0.002 8.258 N4 #8 C7 #15 66 63 0 1.310 1.313 -0.003 0.007 8.326 N4 #8 C8 #16 66 64 0 1.358 1.369 -0.011 0.036 4.456 C1 #9 C2 #10 37 37 0 1.400 1.374 0.026 0.248 5.573 C1 #9 C6 #14 37 37 0 1.397 1.374 0.023 0.198 5.573 C2 #10 C3 #11 37 37 0 1.403 1.374 0.029 0.318 5.573 C2 #10 H1 #17 37 5 0 1.089 1.084 0.005 0.011 5.306 C3 #11 C4 #12 37 37 0 1.401 1.374 0.027 0.279 5.573 C3 #11 H2 #18 37 5 0 1.084 1.084 0.000 0.000 5.306 C4 #12 C5 #13 37 37 0 1.411 1.374 0.037 0.502 5.573 C5 #13 C6 #14 37 37 0 1.399 1.374 0.025 0.248 5.573 C5 #13 H3 #19 37 5 0 1.091 1.084 0.007 0.017 5.306 C6 #14 H4 #20 37 5 0 1.089 1.084 0.005 0.008 5.306 TOTAL BOND STRAIN ENERGY = 3.5011 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #5 O2 32 45 32 0 124.642 128.036 -3.394 0.379 1.467 O1 N1 #5 C1 32 45 37 0 117.635 117.857 -0.222 0.001 1.298 O2 N1 #5 C1 32 45 37 0 117.724 117.857 -0.133 0.001 1.298 N3 N2 #6 C4 65 39 37 1 119.020 121.090 -2.070 0.103 1.080 N3 N2 #6 C7 65 39 63 0 107.635 112.087 -4.452 0.575 1.284 C4 N2 #6 C7 37 39 63 1 133.342 125.312 8.030 1.230 0.922 N2 N3 #7 C8 39 65 64 0 102.738 101.550 1.188 0.053 1.738 C7 N4 #8 C8 63 66 64 0 102.345 103.779 -1.434 0.055 1.206 N1 C1 #9 C2 45 37 37 0 119.885 112.337 7.548 1.318 1.114 N1 C1 #9 C6 45 37 37 0 119.917 112.337 7.580 1.329 1.114 C2 C1 #9 C6 37 37 37 0 120.197 119.977 0.220 0.001 0.669 C1 C2 #10 C3 37 37 37 0 120.077 119.977 0.100 0.000 0.669 C1 C2 #10 H1 37 37 5 0 121.010 120.571 0.439 0.002 0.563 C3 C2 #10 H1 37 37 5 0 118.910 120.571 -1.661 0.034 0.563 C2 C3 #11 C4 37 37 37 0 120.522 119.977 0.545 0.004 0.669 C2 C3 #11 H2 37 37 5 0 116.217 120.571 -4.354 0.241 0.563 C4 C3 #11 H2 37 37 5 0 123.221 120.571 2.650 0.085 0.563 N2 C4 #12 C3 39 37 37 1 123.059 114.622 8.437 1.583 1.078 N2 C4 #12 C5 39 37 37 1 118.337 114.622 3.715 0.318 1.078 C3 C4 #12 C5 37 37 37 0 118.590 119.977 -1.387 0.029 0.669 C4 C5 #13 C6 37 37 37 0 121.140 119.977 1.163 0.020 0.669 C4 C5 #13 H3 37 37 5 0 121.092 120.571 0.521 0.003 0.563 C6 C5 #13 H3 37 37 5 0 117.766 120.571 -2.805 0.099 0.563 C1 C6 #14 C5 37 37 37 0 119.461 119.977 -0.516 0.004 0.669 C1 C6 #14 H4 37 37 5 0 121.446 120.571 0.875 0.009 0.563 C5 C6 #14 H4 37 37 5 0 119.093 120.571 -1.478 0.027 0.563 CL1 C7 #15 N2 12 63 39 0 125.467 114.439 11.028 2.734 1.111 CL1 C7 #15 N4 12 63 66 0 122.791 122.280 0.511 0.006 0.980 N2 C7 #15 N4 39 63 66 0 111.495 110.865 0.630 0.009 1.012 CL2 C8 #16 N3 12 64 65 0 120.602 120.198 0.404 0.004 1.020 CL2 C8 #16 N4 12 64 66 0 123.716 122.900 0.816 0.014 0.971 N3 C8 #16 N4 65 64 66 0 115.676 115.369 0.307 0.002 1.055 TOTAL ANGLE STRAIN ENERGY = 10.2730 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #5 O2 32 45 32 0 124.642 -3.394 0.006 -0.016 0.300 O2 N1 #5 O1 32 45 32 0 124.642 -3.394 0.006 -0.015 0.300 O1 N1 #5 C1 32 45 37 0 117.635 -0.222 0.006 -0.001 0.300 C1 N1 #5 O1 37 45 32 0 117.635 -0.222 0.037 -0.006 0.300 O2 N1 #5 C1 32 45 37 0 117.724 -0.133 0.006 -0.001 0.300 C1 N1 #5 O2 37 45 32 0 117.724 -0.133 0.037 -0.004 0.300 N3 N2 #6 C4 65 39 37 1 119.020 -2.070 0.025 -0.040 0.300 C4 N2 #6 N3 37 39 65 1 119.020 -2.070 0.042 -0.065 0.300 N3 N2 #6 C7 65 39 63 0 107.635 -4.452 0.025 -0.144 0.506 C7 N2 #6 N3 63 39 65 0 107.635 -4.452 0.019 -0.156 0.741 C4 N2 #6 C7 37 39 63 1 133.342 8.030 0.042 0.254 0.300 C7 N2 #6 C4 63 39 37 1 133.342 8.030 0.019 0.114 0.300 N2 N3 #7 C8 39 65 64 0 102.738 1.188 0.025 0.040 0.528 C8 N3 #7 N2 64 65 39 0 102.738 1.188 -0.002 -0.003 0.644 C7 N4 #8 C8 63 66 64 0 102.345 -1.434 -0.003 0.003 0.213 C8 N4 #8 C7 64 66 63 0 102.345 -1.434 -0.011 -0.007 -0.173 N1 C1 #9 C2 45 37 37 0 119.885 7.548 0.037 0.212 0.300 C2 C1 #9 N1 37 37 45 0 119.885 7.548 0.026 0.145 0.300 N1 C1 #9 C6 45 37 37 0 119.917 7.580 0.037 0.213 0.300 C6 C1 #9 N1 37 37 45 0 119.917 7.580 0.023 0.130 0.300 C2 C1 #9 C6 37 37 37 0 120.197 0.220 0.026 -0.006 -0.411 C6 C1 #9 C2 37 37 37 0 120.197 0.220 0.023 -0.005 -0.411 C1 C2 #10 C3 37 37 37 0 120.077 0.100 0.026 -0.003 -0.411 C3 C2 #10 C1 37 37 37 0 120.077 0.100 0.029 -0.003 -0.411 C1 C2 #10 H1 37 37 5 0 121.010 0.439 0.026 0.007 0.250 H1 C2 #10 C1 5 37 37 0 121.010 0.439 0.005 0.002 0.279 C3 C2 #10 H1 37 37 5 0 118.910 -1.661 0.029 -0.030 0.250 H1 C2 #10 C3 5 37 37 0 118.910 -1.661 0.005 -0.006 0.279 C2 C3 #11 C4 37 37 37 0 120.522 0.545 0.029 -0.016 -0.411 C4 C3 #11 C2 37 37 37 0 120.522 0.545 0.027 -0.015 -0.411 C2 C3 #11 H2 37 37 5 0 116.217 -4.354 0.029 -0.079 0.250 H2 C3 #11 C2 5 37 37 0 116.217 -4.354 0.000 0.000 0.279 C4 C3 #11 H2 37 37 5 0 123.221 2.650 0.027 0.045 0.250 H2 C3 #11 C4 5 37 37 0 123.221 2.650 0.000 0.000 0.279 N2 C4 #12 C3 39 37 37 2 123.059 8.437 0.042 0.267 0.300 C3 C4 #12 N2 37 37 39 2 123.059 8.437 0.027 0.172 0.300 N2 C4 #12 C5 39 37 37 2 118.337 3.715 0.042 0.117 0.300 C5 C4 #12 N2 37 37 39 2 118.337 3.715 0.037 0.103 0.300 C3 C4 #12 C5 37 37 37 0 118.590 -1.387 0.027 0.039 -0.411 C5 C4 #12 C3 37 37 37 0 118.590 -1.387 0.037 0.053 -0.411 C4 C5 #13 C6 37 37 37 0 121.140 1.163 0.037 -0.044 -0.411 C6 C5 #13 C4 37 37 37 0 121.140 1.163 0.025 -0.031 -0.411 C4 C5 #13 H3 37 37 5 0 121.092 0.521 0.037 0.012 0.250 H3 C5 #13 C4 5 37 37 0 121.092 0.521 0.007 0.002 0.279 C6 C5 #13 H3 37 37 5 0 117.766 -2.805 0.025 -0.045 0.250 H3 C5 #13 C6 5 37 37 0 117.766 -2.805 0.007 -0.013 0.279 C1 C6 #14 C5 37 37 37 0 119.461 -0.516 0.023 0.012 -0.411 C5 C6 #14 C1 37 37 37 0 119.461 -0.516 0.025 0.014 -0.411 C1 C6 #14 H4 37 37 5 0 121.446 0.875 0.023 0.012 0.250 H4 C6 #14 C1 5 37 37 0 121.446 0.875 0.005 0.003 0.279 C5 C6 #14 H4 37 37 5 0 119.093 -1.478 0.025 -0.024 0.250 H4 C6 #14 C5 5 37 37 0 119.093 -1.478 0.005 -0.005 0.279 CL1 C7 #15 N2 12 63 39 0 125.467 11.028 -0.017 -0.240 0.500 N2 C7 #15 CL1 39 63 12 0 125.467 11.028 0.019 0.157 0.300 CL1 C7 #15 N4 12 63 66 0 122.791 0.511 -0.017 -0.011 0.500 N4 C7 #15 CL1 66 63 12 0 122.791 0.511 -0.003 -0.001 0.300 N2 C7 #15 N4 39 63 66 0 111.495 0.630 0.019 0.013 0.436 N4 C7 #15 N2 66 63 39 0 111.495 0.630 -0.003 -0.003 0.525 CL2 C8 #16 N3 12 64 65 0 120.602 0.404 -0.005 -0.002 0.500 N3 C8 #16 CL2 65 64 12 0 120.602 0.404 -0.002 -0.001 0.300 CL2 C8 #16 N4 12 64 66 0 123.716 0.816 -0.005 -0.005 0.500 N4 C8 #16 CL2 66 64 12 0 123.716 0.816 -0.011 -0.006 0.300 N3 C8 #16 N4 65 64 66 0 115.676 0.307 -0.002 -0.001 0.406 N4 C8 #16 N3 66 64 65 0 115.676 0.307 -0.011 -0.001 0.066 TOTAL STRETCH-BEND STRAIN ENERGY = 1.0873 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 O2 C1 #9 32 45 32 37 0.000 0.000 0.150 O1 N1 C1 O2 #4 32 45 37 32 0.000 0.000 0.150 O2 N1 C1 O1 #3 32 45 37 32 0.000 0.000 0.150 N3 N2 C4 C7 #15 65 39 37 63 0.434 0.000 0.020 N3 N2 C7 C4 #12 65 39 63 37 -0.398 0.000 0.020 C4 N2 C7 N3 #7 37 39 63 65 0.522 0.000 0.020 N1 C1 C2 C6 #14 45 37 37 37 0.364 0.000 0.035 N1 C1 C6 C2 #10 45 37 37 37 -0.364 0.000 0.035 C2 C1 C6 N1 #5 37 37 37 45 0.365 0.000 0.035 C1 C2 C3 H1 #17 37 37 37 5 -0.507 0.000 0.015 C1 C2 H1 C3 #11 37 37 5 37 0.512 0.000 0.015 C3 C2 H1 C1 #9 37 37 5 37 -0.501 0.000 0.015 C2 C3 C4 H2 #18 37 37 37 5 -2.004 0.001 0.015 C2 C3 H2 C4 #12 37 37 5 37 1.925 0.001 0.015 C4 C3 H2 C2 #10 37 37 5 37 -2.064 0.001 0.015 N2 C4 C3 C5 #13 39 37 37 37 -1.221 0.001 0.035 N2 C4 C5 C3 #11 39 37 37 37 1.163 0.001 0.035 C3 C4 C5 N2 #6 37 37 37 39 -1.166 0.001 0.035 C4 C5 C6 H3 #19 37 37 37 5 0.521 0.000 0.015 C4 C5 H3 C6 #14 37 37 5 37 -0.521 0.000 0.015 C6 C5 H3 C4 #12 37 37 5 37 0.504 0.000 0.015 C1 C6 C5 H4 #20 37 37 37 5 0.063 0.000 0.015 C1 C6 H4 C5 #13 37 37 5 37 -0.064 0.000 0.015 C5 C6 H4 C1 #9 37 37 5 37 0.063 0.000 0.015 CL1 C7 N2 N4 #8 12 63 39 66 5.224 0.030 0.050 CL1 C7 N4 N2 #6 12 63 66 39 -5.061 0.028 0.050 N2 C7 N4 CL1 #1 39 63 66 12 4.571 0.023 0.050 CL2 C8 N3 N4 #8 12 64 65 66 -0.788 0.001 0.040 CL2 C8 N4 N3 #7 12 64 66 65 0.816 0.001 0.040 N3 C8 N4 CL2 #2 65 64 66 12 -0.753 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0908 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C7 #15 N2 #6 N3 12 63 39 65 0 -171.060 0.097 0.000 4.000 0.000 CL1 C7 #15 N2 #6 C4 12 63 39 37 0 9.487 0.109 0.000 4.000 0.000 CL1 C7 #15 N4 #8 C8 12 63 66 64 0 172.739 0.112 0.000 7.000 0.000 CL2 C8 #16 N3 #7 N2 12 64 65 39 0 -178.589 0.004 0.000 7.000 0.000 CL2 C8 #16 N4 #8 C7 12 64 66 63 0 -179.436 0.001 0.000 7.000 0.000 O1 N1 #5 C1 #9 C2 32 45 37 37 0 0.239 0.000 0.000 1.800 0.000 O1 N1 #5 C1 #9 C6 32 45 37 37 0 -179.342 0.000 0.000 1.800 0.000 O2 N1 #5 C1 #9 C2 32 45 37 37 0 -179.720 0.000 0.000 1.800 0.000 O2 N1 #5 C1 #9 C6 32 45 37 37 0 0.700 0.000 0.000 1.800 0.000 N1 C1 #9 C2 #10 C3 45 37 37 37 0 -179.972 0.000 0.000 7.000 0.000 N1 C1 #9 C2 #10 H1 45 37 37 5 0 -0.563 0.001 0.000 7.000 0.000 N1 C1 #9 C6 #14 C5 45 37 37 37 0 179.930 0.000 0.000 7.000 0.000 N1 C1 #9 C6 #14 H4 45 37 37 5 0 0.004 0.000 0.000 7.000 0.000 N2 N3 #7 C8 #16 N4 39 65 64 66 0 2.285 0.011 0.000 7.000 0.000 N2 C4 #12 C3 #11 C2 39 37 37 37 0 179.862 0.000 0.000 7.000 0.000 N2 C4 #12 C3 #11 H2 39 37 37 5 0 2.258 0.011 0.000 7.000 0.000 N2 C4 #12 C5 #13 C6 39 37 37 37 0 -179.976 0.000 0.000 7.000 0.000 N2 C4 #12 C5 #13 H3 39 37 37 5 0 0.632 0.001 0.000 7.000 0.000 N2 C7 #15 N4 #8 C8 39 63 66 64 0 -1.821 0.007 0.000 7.000 0.000 N3 N2 #6 C4 #12 C3 65 39 37 37 1 -166.949 0.306 0.000 6.000 0.000 N3 N2 #6 C4 #12 C5 65 39 37 37 1 11.663 0.245 0.000 6.000 0.000 N3 N2 #6 C7 #15 N4 65 39 63 66 0 3.324 0.013 0.000 4.000 0.000 N3 C8 #16 N4 #8 C7 65 64 66 63 0 -0.341 0.000 0.000 7.000 0.000 N4 C7 #15 N2 #6 C4 66 63 39 37 0 -176.129 0.018 0.000 4.000 0.000 C1 C2 #10 C3 #11 C4 37 37 37 37 0 -0.427 0.000 0.000 7.000 0.000 C1 C2 #10 C3 #11 H2 37 37 37 5 0 177.339 0.015 0.000 7.000 0.000 C1 C6 #14 C5 #13 C4 37 37 37 37 0 0.506 0.001 0.000 7.000 0.000 C1 C6 #14 C5 #13 H3 37 37 37 5 0 179.917 0.000 0.000 7.000 0.000 C2 C1 #9 C6 #14 C5 37 37 37 37 0 0.351 0.000 0.000 7.000 0.000 C2 C1 #9 C6 #14 H4 37 37 37 5 0 -179.575 0.000 0.000 7.000 0.000 C2 C3 #11 C4 #12 C5 37 37 37 37 0 1.253 0.003 0.000 7.000 0.000 C3 C2 #10 C1 #9 C6 37 37 37 37 0 -0.393 0.000 0.000 7.000 0.000 C3 C4 #12 N2 #6 C7 37 37 39 63 1 12.454 0.279 0.000 6.000 0.000 C3 C4 #12 C5 #13 C6 37 37 37 37 0 -1.300 0.004 0.000 7.000 0.000 C3 C4 #12 C5 #13 H3 37 37 37 5 0 179.308 0.001 0.000 7.000 0.000 C4 N2 #6 N3 #7 C8 37 39 65 64 0 176.353 0.016 0.000 4.000 0.000 C4 C3 #11 C2 #10 H1 37 37 37 5 0 -179.848 0.000 0.000 7.000 0.000 C4 C5 #13 C6 #14 H4 37 37 37 5 0 -179.566 0.000 0.000 7.000 0.000 C5 C4 #12 N2 #6 C7 37 37 39 63 1 -168.933 0.221 0.000 6.000 0.000 C5 C4 #12 C3 #11 H2 37 37 37 5 0 -176.351 0.028 0.000 7.000 0.000 C6 C1 #9 C2 #10 H1 37 37 37 5 0 179.016 0.002 0.000 7.000 0.000 C7 N2 #6 N3 #7 C8 63 39 65 64 0 -3.192 0.012 0.000 4.000 0.000 H1 C2 #10 C3 #11 H2 5 37 37 5 0 -2.082 0.009 0.000 7.000 0.000 H3 C5 #13 C6 #14 H4 5 37 37 5 0 -0.155 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.5301 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 62.166 27.409 53.166 -25.757 33.705 1.052 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #6 CL2 #2 3.743 -0.097 0.365 -0.461 -4.786 4.038 0.141 N3 #7 CL1 #1 3.862 -0.134 0.215 -0.348 5.580 3.995 0.139 C1 #9 N2 #6 4.245 -0.066 0.043 -0.109 6.094 4.095 0.069 C2 #10 CL1 #1 4.537 -0.108 0.042 -0.150 1.346 4.142 0.136 C2 #10 O1 #3 2.743 2.515 3.881 -1.366 6.956 3.955 0.064 C2 #10 O2 #4 3.585 -0.025 0.219 -0.244 5.344 3.955 0.064 C2 #10 N2 #6 3.764 -0.041 0.198 -0.239 -5.805 4.095 0.069 C3 #11 CL1 #1 3.243 1.154 2.487 -1.334 1.876 4.142 0.136 C3 #11 O1 #3 4.145 -0.059 0.035 -0.095 6.174 3.955 0.064 C3 #11 N1 #5 3.771 -0.038 0.207 -0.245 -8.868 4.115 0.069 C3 #11 N3 #7 3.700 -0.033 0.214 -0.247 7.041 4.055 0.068 C3 #11 N4 #8 4.405 -0.047 0.015 -0.062 6.321 3.955 0.063 C4 #12 CL1 #1 3.375 0.582 1.615 -1.033 0.207 4.142 0.136 C4 #12 CL2 #2 5.013 -0.067 0.011 -0.078 0.186 4.142 0.136 C4 #12 N1 #5 4.284 -0.065 0.041 -0.106 -1.598 4.115 0.069 C4 #12 N4 #8 3.631 -0.036 0.184 -0.220 0.880 3.955 0.063 C4 #12 C1 #9 2.816 3.678 5.443 -1.765 -0.266 4.193 0.068 C5 #13 CL1 #1 4.745 -0.089 0.023 -0.112 1.288 4.142 0.136 C5 #13 O2 #4 4.142 -0.060 0.035 -0.095 6.179 3.955 0.064 C5 #13 N1 #5 3.761 -0.035 0.214 -0.249 -8.891 4.115 0.069 C5 #13 N3 #7 2.773 3.072 4.648 -1.576 9.354 4.055 0.068 C5 #13 C2 #10 2.789 4.040 5.917 -1.876 1.974 4.193 0.068 C6 #14 O1 #3 3.583 -0.024 0.222 -0.245 5.348 3.955 0.064 C6 #14 O2 #4 2.744 2.507 3.870 -1.363 6.954 3.955 0.064 C6 #14 N2 #6 3.735 -0.033 0.218 -0.251 -5.850 4.095 0.069 C6 #14 N3 #7 4.169 -0.066 0.048 -0.113 8.346 4.055 0.068 C6 #14 C3 #11 2.805 3.819 5.628 -1.809 1.963 4.193 0.068 C7 #15 CL2 #2 3.726 -0.033 0.512 -0.544 -2.519 4.142 0.136 C7 #15 C2 #10 4.552 -0.056 0.023 -0.079 -3.361 4.193 0.068 C7 #15 C3 #11 3.157 1.005 1.857 -0.853 -3.617 4.193 0.068 C7 #15 C5 #13 3.781 -0.020 0.246 -0.266 -3.028 4.193 0.068 C8 #16 CL1 #1 3.732 -0.037 0.502 -0.539 -5.218 4.142 0.136 C8 #16 C3 #11 4.580 -0.054 0.022 -0.076 -6.874 4.193 0.068 C8 #16 C4 #12 3.469 0.211 0.676 -0.465 -1.040 4.193 0.068 C8 #16 C5 #13 4.072 -0.066 0.098 -0.164 -7.722 4.193 0.068 H1 #17 O1 #3 2.455 0.768 1.301 -0.533 -10.341 3.368 0.034 H1 #17 N1 #5 2.714 0.513 0.902 -0.389 12.260 3.667 0.028 H1 #17 C4 #12 3.412 -0.006 0.092 -0.098 -0.248 3.793 0.025 H1 #17 C5 #13 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H1 #17 C6 #14 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025 H2 #18 CL1 #1 2.561 2.172 3.326 -1.154 -2.365 3.713 0.053 H2 #18 N2 #6 2.791 0.319 0.633 -0.314 7.794 3.633 0.028 H2 #18 C1 #9 3.382 -0.001 0.102 -0.104 1.448 3.793 0.025 H2 #18 C5 #13 3.425 -0.008 0.088 -0.096 -1.613 3.793 0.025 H2 #18 C6 #14 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H2 #18 C7 #15 2.966 0.211 0.453 -0.242 5.127 3.793 0.025 H2 #18 H1 #17 2.409 0.100 0.268 -0.168 2.279 2.970 0.022 H3 #19 N2 #6 2.672 0.566 0.980 -0.414 8.132 3.633 0.028 H3 #19 N3 #7 2.441 1.321 2.003 -0.682 -14.135 3.563 0.030 H3 #19 C1 #9 3.390 -0.003 0.100 -0.102 1.444 3.793 0.025 H3 #19 C2 #10 3.879 -0.024 0.018 -0.042 -1.901 3.793 0.025 H3 #19 C3 #11 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025 H3 #19 C7 #15 4.036 -0.022 0.011 -0.033 3.785 3.793 0.025 H3 #19 C8 #16 3.761 -0.025 0.027 -0.052 8.351 3.793 0.025 H4 #20 O2 #4 2.464 0.735 1.255 -0.521 -10.304 3.368 0.034 H4 #20 N1 #5 2.719 0.501 0.885 -0.384 12.237 3.667 0.028 H4 #20 C2 #10 3.420 -0.007 0.089 -0.097 -1.615 3.793 0.025 H4 #20 C3 #11 3.894 -0.024 0.018 -0.041 -1.895 3.793 0.025 H4 #20 C4 #12 3.424 -0.008 0.088 -0.096 -0.247 3.793 0.025 H4 #20 H3 #19 2.437 0.080 0.236 -0.156 2.253 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: THIOUREA S,S,-DIOXIDE (AT 110 DEG.K, FULL DATA REFINEMENT) 981051421 New Structure Name/Conformational Index: SURDOX02 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 =SO2 C1 #2 CSO2 N1 #3 NC=S O1 #4 O2S H1 #5 HNCS H2 #6 HNCS O1B #7 O2S N1B #8 NC=S H1B #9 HNCS H2B #10 HNCS OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 C1 #2 3 N1 #3 10 O1 #4 32 H1 #5 28 H2 #6 28 O1B #7 32 N1B #8 10 H1B #9 28 H2B #10 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 N1 #3 0.000 O1 #4 0.000 H1 #5 0.000 H2 #6 0.000 O1B #7 0.000 N1B #8 0.000 H1B #9 0.000 H2B #10 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.277 C1 #2 0.143 N1 #3 -0.800 O1 #4 -0.650 H1 #5 0.370 H2 #6 0.370 O1B #7 -0.650 N1B #8 -0.800 H1B #9 0.370 H2B #10 0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 93.02784 Bond Stretching 0.50573 Angle Bending 10.95819 Out-of-Plane Bending -1.56312 Stretch-Bend -0.43361 Bond Torsion Rotatable Bonds 4.76835 Ring Bonds 0.00000 Total Torsion 4.76835 Nonbonded vdW Repulsion 4.81718 vdW Attraction -3.14737 Net vdW 1.66981 Electrostatic 77.12247 RMS gradient = 3.57E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 18 3 0 1.776 1.760 0.016 0.060 3.394 S1 #1 O1 #4 18 32 0 1.453 1.450 0.003 0.009 10.748 S1 #1 O1B #7 18 32 0 1.453 1.450 0.003 0.009 10.748 C1 #2 N1 #3 3 10 0 1.348 1.369 -0.021 0.195 5.829 C1 #2 N1B #8 3 10 0 1.348 1.369 -0.021 0.195 5.829 N1 #3 H1 #5 10 28 0 1.012 1.015 -0.003 0.003 6.663 N1 #3 H2 #6 10 28 0 1.021 1.015 0.006 0.016 6.663 N1B #8 H1B #9 10 28 0 1.012 1.015 -0.003 0.004 6.663 N1B #8 H2B #10 10 28 0 1.021 1.015 0.006 0.016 6.663 TOTAL BOND STRAIN ENERGY = 0.5057 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 O1 3 18 32 0 103.697 103.453 0.244 0.002 1.557 C1 S1 #1 O1B 3 18 32 0 103.697 103.453 0.244 0.002 1.557 O1 S1 #1 O1B 32 18 32 0 120.875 120.924 -0.049 0.000 1.569 S1 C1 #2 N1 18 3 10 0 119.891 106.052 13.839 4.927 1.299 S1 C1 #2 N1B 18 3 10 0 119.893 106.052 13.841 4.928 1.299 N1 C1 #2 N1B 10 3 10 0 120.115 114.923 5.192 0.918 1.612 C1 N1 #3 H1 3 10 28 0 120.649 120.277 0.372 0.002 0.575 C1 N1 #3 H2 3 10 28 0 117.725 120.277 -2.552 0.084 0.575 H1 N1 #3 H2 28 10 28 0 114.902 115.630 -0.728 0.005 0.435 C1 N1B #8 H1B 3 10 28 0 120.648 120.277 0.371 0.002 0.575 C1 N1B #8 H2B 3 10 28 0 117.723 120.277 -2.554 0.084 0.575 H1B N1B #8 H2B 28 10 28 0 114.907 115.630 -0.723 0.005 0.435 TOTAL ANGLE STRAIN ENERGY = 10.9582 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 O1 3 18 32 0 103.697 0.244 0.016 0.003 0.300 O1 S1 #1 C1 32 18 3 0 103.697 0.244 0.003 0.001 0.300 C1 S1 #1 O1B 3 18 32 0 103.697 0.244 0.016 0.003 0.300 O1B S1 #1 C1 32 18 3 0 103.697 0.244 0.003 0.001 0.300 O1 S1 #1 O1B 32 18 32 0 120.875 -0.049 0.003 0.000 0.404 O1B S1 #1 O1 32 18 32 0 120.875 -0.049 0.003 0.000 0.404 S1 C1 #2 N1 18 3 10 0 119.891 13.839 0.016 0.276 0.500 N1 C1 #2 S1 10 3 18 0 119.891 13.839 -0.021 -0.220 0.300 S1 C1 #2 N1B 18 3 10 0 119.893 13.841 0.016 0.276 0.500 N1B C1 #2 S1 10 3 18 0 119.893 13.841 -0.021 -0.220 0.300 N1 C1 #2 N1B 10 3 10 0 120.115 5.192 -0.021 -0.289 1.050 N1B C1 #2 N1 10 3 10 0 120.115 5.192 -0.021 -0.289 1.050 C1 N1 #3 H1 3 10 28 0 120.649 0.372 -0.021 -0.003 0.137 H1 N1 #3 C1 28 10 3 0 120.649 0.372 -0.003 0.000 0.066 C1 N1 #3 H2 3 10 28 0 117.725 -2.552 -0.021 0.019 0.137 H2 N1 #3 C1 28 10 3 0 117.725 -2.552 0.006 -0.002 0.066 H1 N1 #3 H2 28 10 28 0 114.902 -0.728 -0.003 0.000 0.081 H2 N1 #3 H1 28 10 28 0 114.902 -0.728 0.006 -0.001 0.081 C1 N1B #8 H1B 3 10 28 0 120.648 0.371 -0.021 -0.003 0.137 H1B N1B #8 C1 28 10 3 0 120.648 0.371 -0.003 0.000 0.066 C1 N1B #8 H2B 3 10 28 0 117.723 -2.554 -0.021 0.019 0.137 H2B N1B #8 C1 28 10 3 0 117.723 -2.554 0.006 -0.002 0.066 H1B N1B #8 H2B 28 10 28 0 114.907 -0.723 -0.003 0.000 0.081 H2B N1B #8 H1B 28 10 28 0 114.907 -0.723 0.006 -0.001 0.081 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4336 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 N1 N1B #8 18 3 10 10 3.166 0.029 0.130 S1 C1 N1B N1 #3 18 3 10 10 -3.166 0.029 0.130 N1 C1 N1B S1 #1 10 3 10 18 3.173 0.029 0.130 C1 N1 H1 H2 #6 3 10 28 28 26.434 -0.291 -0.019 C1 N1 H2 H1 #5 3 10 28 28 -25.636 -0.274 -0.019 H1 N1 H2 C1 #2 28 10 28 3 24.976 -0.260 -0.019 C1 N1B H1B H2B #10 3 10 28 28 -26.429 -0.291 -0.019 C1 N1B H2B H1B #9 3 10 28 28 25.631 -0.274 -0.019 H1B N1B H2B C1 #2 28 10 28 3 -24.973 -0.260 -0.019 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.5631 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 N1 #3 H1 18 3 10 28 0 163.046 0.510 0.000 6.000 0.000 S1 C1 #2 N1 #3 H2 18 3 10 28 0 13.238 0.315 0.000 6.000 0.000 S1 C1 #2 N1B #8 H1B 18 3 10 28 0 -163.046 0.510 0.000 6.000 0.000 S1 C1 #2 N1B #8 H2B 18 3 10 28 0 -13.233 0.314 0.000 6.000 0.000 N1 C1 #2 S1 #1 O1 10 3 18 32 0 -155.370 0.000 0.000 0.000 0.000 N1 C1 #2 S1 #1 O1B 10 3 18 32 0 -28.281 0.000 0.000 0.000 0.000 N1 C1 #2 N1B #8 H1B 10 3 10 28 0 20.614 1.383 0.000 3.495 1.291 N1 C1 #2 N1B #8 H2B 10 3 10 28 0 170.428 0.176 0.000 3.495 1.291 O1 S1 #1 C1 #2 N1B 32 18 3 10 0 28.282 0.000 0.000 0.000 0.000 H1 N1 #3 C1 #2 N1B 28 10 3 10 0 -20.614 1.383 0.000 3.495 1.291 H2 N1 #3 C1 #2 N1B 28 10 3 10 0 -170.422 0.176 0.000 3.495 1.291 O1B S1 #1 C1 #2 N1B 32 18 3 10 0 155.371 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.7684 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 83.561 1.670 4.817 -3.147 77.122 4.768 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 N1 #3 3.762 -0.072 0.073 -0.145 33.973 3.767 0.072 H1 #5 S1 #1 3.640 -0.050 0.019 -0.069 31.889 3.305 0.065 H2 #6 S1 #1 2.795 0.118 0.505 -0.387 41.365 3.305 0.065 O1B #7 N1 #3 2.872 0.900 1.737 -0.837 44.325 3.767 0.072 O1B #7 H2 #6 2.439 -0.018 0.025 -0.043 -32.087 2.494 0.019 N1B #8 O1 #4 2.872 0.900 1.737 -0.837 44.325 3.767 0.072 N1B #8 H1 #5 2.583 -0.017 0.019 -0.036 -28.002 2.602 0.017 N1B #8 O1B #7 3.762 -0.072 0.073 -0.145 33.973 3.767 0.072 H1B #9 S1 #1 3.640 -0.050 0.019 -0.069 31.889 3.305 0.065 H1B #9 N1 #3 2.583 -0.017 0.019 -0.036 -28.003 2.602 0.017 H1B #9 H1 #5 2.417 -0.014 0.058 -0.072 18.431 2.614 0.022 H2B #10 S1 #1 2.795 0.118 0.505 -0.387 41.365 3.305 0.065 H2B #10 O1 #4 2.439 -0.018 0.025 -0.043 -32.087 2.494 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS(4-NITROPYRAZOL-1-YL)METHANE 981051421 New Structure Name/Conformational Index: TACGIN RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 9 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N2 #2 N5A C1 #3 C5B C2 #4 C5B C3 #5 C5A N3 #6 NO2 O1 #7 O2N O2 #8 O2N N4 #9 NPYL N5 #10 N5A C4 #11 C5B C5 #12 C5B C6 #13 C5A N6 #14 NO2 O3 #15 O2N O4 #16 O2N C7 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N2 #2 65 C1 #3 64 C2 #4 64 C3 #5 63 N3 #6 45 O1 #7 32 O2 #8 32 N4 #9 39 N5 #10 65 C4 #11 64 C5 #12 64 C6 #13 63 N6 #14 45 O3 #15 32 O4 #16 32 C7 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 N3 #6 0.000 O1 #7 0.000 O2 #8 0.000 N4 #9 0.000 N5 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 N6 #14 0.000 O3 #15 0.000 O4 #16 0.000 C7 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.314 N2 #2 -0.707 C1 #3 0.139 C2 #4 0.079 C3 #5 -0.302 N3 #6 0.961 O1 #7 -0.520 O2 #8 -0.520 N4 #9 0.314 N5 #10 -0.707 C4 #11 0.139 C5 #12 0.079 C6 #13 -0.302 N6 #14 0.961 O3 #15 -0.520 O4 #16 -0.520 C7 #17 0.511 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.000 H6 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 79.70693 Bond Stretching 0.57002 Angle Bending 5.65615 Out-of-Plane Bending 0.00817 Stretch-Bend 0.59872 Bond Torsion Rotatable Bonds -0.13335 Ring Bonds 0.01961 Total Torsion -0.11374 Nonbonded vdW Repulsion 29.90828 vdW Attraction -18.98635 Net vdW 10.92193 Electrostatic 62.06567 RMS gradient = 4.08E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 39 65 0 1.353 1.339 0.014 0.080 5.513 N1 #1 C3 #5 39 63 0 1.368 1.364 0.004 0.009 6.301 N1 #1 C7 #17 39 1 0 1.451 1.445 0.006 0.015 6.114 N2 #2 C1 #3 65 64 0 1.339 1.335 0.004 0.007 8.258 C1 #3 C2 #4 64 64 0 1.406 1.418 -0.012 0.049 4.313 C1 #3 H1 #18 64 5 0 1.084 1.080 0.004 0.006 5.506 C2 #4 C3 #5 64 63 0 1.380 1.377 0.003 0.005 7.118 C2 #4 N3 #6 64 45 0 1.429 1.413 0.016 0.090 5.076 C3 #5 H2 #19 63 5 0 1.083 1.080 0.003 0.003 5.531 N3 #6 O1 #7 45 32 0 1.237 1.233 0.004 0.011 9.420 N3 #6 O2 #8 45 32 0 1.237 1.233 0.004 0.011 9.420 N4 #9 N5 #10 39 65 0 1.353 1.339 0.014 0.081 5.513 N4 #9 C6 #13 39 63 0 1.368 1.364 0.004 0.008 6.301 N4 #9 C7 #17 39 1 0 1.451 1.445 0.006 0.015 6.114 N5 #10 C4 #11 65 64 0 1.339 1.335 0.004 0.007 8.258 C4 #11 C5 #12 64 64 0 1.406 1.418 -0.012 0.049 4.313 C4 #11 H3 #20 64 5 0 1.084 1.080 0.004 0.006 5.506 C5 #12 C6 #13 64 63 0 1.380 1.377 0.003 0.005 7.118 C5 #12 N6 #14 64 45 0 1.429 1.413 0.016 0.089 5.076 C6 #13 H4 #21 63 5 0 1.083 1.080 0.003 0.004 5.531 N6 #14 O3 #15 45 32 0 1.237 1.233 0.004 0.010 9.420 N6 #14 O4 #16 45 32 0 1.237 1.233 0.004 0.011 9.420 C7 #17 H5 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #17 H6 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.5700 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 65 39 63 0 113.108 112.087 1.021 0.029 1.284 N2 N1 #1 C7 65 39 1 0 119.913 118.049 1.864 0.083 1.111 C3 N1 #1 C7 63 39 1 0 126.956 123.380 3.576 0.233 0.854 N1 N2 #2 C1 39 65 64 0 103.815 101.550 2.265 0.192 1.738 N2 C1 #3 C2 65 64 64 0 112.191 113.570 -1.379 0.039 0.916 N2 C1 #3 H1 65 64 5 0 119.194 118.412 0.782 0.009 0.664 C2 C1 #3 H1 64 64 5 0 128.615 127.405 1.210 0.017 0.546 C1 C2 #4 C3 64 64 63 0 105.037 108.239 -3.202 0.199 0.866 C1 C2 #4 N3 64 64 45 0 127.665 123.014 4.651 0.423 0.921 C3 C2 #4 N3 63 64 45 0 127.298 120.063 7.235 1.069 0.981 N1 C3 #5 C2 39 63 64 0 105.842 107.255 -1.413 0.036 0.813 N1 C3 #5 H2 39 63 5 0 122.139 121.127 1.012 0.014 0.617 C2 C3 #5 H2 64 63 5 0 132.014 131.721 0.293 0.001 0.577 C2 N3 #6 O1 64 45 32 0 117.130 116.908 0.222 0.001 1.330 C2 N3 #6 O2 64 45 32 0 116.709 116.908 -0.199 0.001 1.330 O1 N3 #6 O2 32 45 32 0 126.160 128.036 -1.876 0.115 1.467 N5 N4 #9 C6 65 39 63 0 113.107 112.087 1.020 0.029 1.284 N5 N4 #9 C7 65 39 1 0 119.911 118.049 1.862 0.083 1.111 C6 N4 #9 C7 63 39 1 0 126.959 123.380 3.579 0.234 0.854 N4 N5 #10 C4 39 65 64 0 103.815 101.550 2.265 0.192 1.738 N5 C4 #11 C5 65 64 64 0 112.191 113.570 -1.379 0.039 0.916 N5 C4 #11 H3 65 64 5 0 119.192 118.412 0.780 0.009 0.664 C5 C4 #11 H3 64 64 5 0 128.617 127.405 1.212 0.017 0.546 C4 C5 #12 C6 64 64 63 0 105.034 108.239 -3.205 0.199 0.866 C4 C5 #12 N6 64 64 45 0 127.662 123.014 4.648 0.422 0.921 C6 C5 #12 N6 63 64 45 0 127.303 120.063 7.240 1.070 0.981 N4 C6 #13 C5 39 63 64 0 105.845 107.255 -1.410 0.036 0.813 N4 C6 #13 H4 39 63 5 0 122.135 121.127 1.008 0.014 0.617 C5 C6 #13 H4 64 63 5 0 132.014 131.721 0.293 0.001 0.577 C5 N6 #14 O3 64 45 32 0 116.714 116.908 -0.194 0.001 1.330 C5 N6 #14 O4 64 45 32 0 117.127 116.908 0.219 0.001 1.330 O3 N6 #14 O4 32 45 32 0 126.159 128.036 -1.877 0.115 1.467 N1 C7 #17 N4 39 1 39 0 111.311 108.547 2.764 0.207 1.260 N1 C7 #17 H5 39 1 5 0 108.705 106.299 2.406 0.101 0.811 N1 C7 #17 H6 39 1 5 0 109.316 106.299 3.017 0.158 0.811 N4 C7 #17 H5 39 1 5 0 109.323 106.299 3.024 0.159 0.811 N4 C7 #17 H6 39 1 5 0 108.706 106.299 2.407 0.101 0.811 H5 C7 #17 H6 5 1 5 0 109.459 108.836 0.623 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 5.6562 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 65 39 63 0 113.108 1.021 0.014 0.019 0.506 C3 N1 #1 N2 63 39 65 0 113.108 1.021 0.004 0.008 0.741 N2 N1 #1 C7 65 39 1 0 119.913 1.864 0.014 0.020 0.300 C7 N1 #1 N2 1 39 65 0 119.913 1.864 0.006 0.008 0.300 C3 N1 #1 C7 63 39 1 0 126.956 3.576 0.004 0.020 0.500 C7 N1 #1 C3 1 39 63 0 126.956 3.576 0.006 0.016 0.313 N1 N2 #2 C1 39 65 64 0 103.815 2.265 0.014 0.043 0.528 C1 N2 #2 N1 64 65 39 0 103.815 2.265 0.004 0.013 0.644 N2 C1 #3 C2 65 64 64 0 112.191 -1.379 0.004 -0.005 0.403 C2 C1 #3 N2 64 64 65 0 112.191 -1.379 -0.012 0.003 0.079 N2 C1 #3 H1 65 64 5 0 119.194 0.782 0.004 0.003 0.436 H1 C1 #3 N2 5 64 65 0 119.194 0.782 0.004 0.000 0.051 C2 C1 #3 H1 64 64 5 0 128.615 1.210 -0.012 -0.014 0.369 H1 C1 #3 C2 5 64 64 0 128.615 1.210 0.004 0.001 0.085 C1 C2 #4 C3 64 64 63 0 105.037 -3.202 -0.012 0.003 0.030 C3 C2 #4 C1 63 64 64 0 105.037 -3.202 0.003 -0.005 0.206 C1 C2 #4 N3 64 64 45 0 127.665 4.651 -0.012 -0.044 0.300 N3 C2 #4 C1 45 64 64 0 127.665 4.651 0.016 0.056 0.300 C3 C2 #4 N3 63 64 45 0 127.298 7.235 0.003 0.016 0.300 N3 C2 #4 C3 45 64 63 0 127.298 7.235 0.016 0.087 0.300 N1 C3 #5 C2 39 63 64 0 105.842 -1.413 0.004 -0.007 0.422 C2 C3 #5 N1 64 63 39 0 105.842 -1.413 0.003 -0.004 0.409 N1 C3 #5 H2 39 63 5 0 122.139 1.012 0.004 0.007 0.654 H2 C3 #5 N1 5 63 39 0 122.139 1.012 0.003 0.000 0.009 C2 C3 #5 H2 64 63 5 0 132.014 0.293 0.003 0.001 0.370 H2 C3 #5 C2 5 63 64 0 132.014 0.293 0.003 0.000 0.055 C2 N3 #6 O1 64 45 32 0 117.130 0.222 0.016 0.003 0.300 O1 N3 #6 C2 32 45 64 0 117.130 0.222 0.004 0.001 0.300 C2 N3 #6 O2 64 45 32 0 116.709 -0.199 0.016 -0.002 0.300 O2 N3 #6 C2 32 45 64 0 116.709 -0.199 0.004 -0.001 0.300 O1 N3 #6 O2 32 45 32 0 126.160 -1.876 0.004 -0.006 0.300 O2 N3 #6 O1 32 45 32 0 126.160 -1.876 0.004 -0.006 0.300 N5 N4 #9 C6 65 39 63 0 113.107 1.020 0.014 0.019 0.506 C6 N4 #9 N5 63 39 65 0 113.107 1.020 0.004 0.008 0.741 N5 N4 #9 C7 65 39 1 0 119.911 1.862 0.014 0.020 0.300 C7 N4 #9 N5 1 39 65 0 119.911 1.862 0.006 0.008 0.300 C6 N4 #9 C7 63 39 1 0 126.959 3.579 0.004 0.019 0.500 C7 N4 #9 C6 1 39 63 0 126.959 3.579 0.006 0.016 0.313 N4 N5 #10 C4 39 65 64 0 103.815 2.265 0.014 0.043 0.528 C4 N5 #10 N4 64 65 39 0 103.815 2.265 0.004 0.013 0.644 N5 C4 #11 C5 65 64 64 0 112.191 -1.379 0.004 -0.005 0.403 C5 C4 #11 N5 64 64 65 0 112.191 -1.379 -0.012 0.003 0.079 N5 C4 #11 H3 65 64 5 0 119.192 0.780 0.004 0.003 0.436 H3 C4 #11 N5 5 64 65 0 119.192 0.780 0.004 0.000 0.051 C5 C4 #11 H3 64 64 5 0 128.617 1.212 -0.012 -0.014 0.369 H3 C4 #11 C5 5 64 64 0 128.617 1.212 0.004 0.001 0.085 C4 C5 #12 C6 64 64 63 0 105.034 -3.205 -0.012 0.003 0.030 C6 C5 #12 C4 63 64 64 0 105.034 -3.205 0.003 -0.005 0.206 C4 C5 #12 N6 64 64 45 0 127.662 4.648 -0.012 -0.043 0.300 N6 C5 #12 C4 45 64 64 0 127.662 4.648 0.016 0.055 0.300 C6 C5 #12 N6 63 64 45 0 127.303 7.240 0.003 0.016 0.300 N6 C5 #12 C6 45 64 63 0 127.303 7.240 0.016 0.086 0.300 N4 C6 #13 C5 39 63 64 0 105.845 -1.410 0.004 -0.006 0.422 C5 C6 #13 N4 64 63 39 0 105.845 -1.410 0.003 -0.004 0.409 N4 C6 #13 H4 39 63 5 0 122.135 1.008 0.004 0.007 0.654 H4 C6 #13 N4 5 63 39 0 122.135 1.008 0.003 0.000 0.009 C5 C6 #13 H4 64 63 5 0 132.014 0.293 0.003 0.001 0.370 H4 C6 #13 C5 5 63 64 0 132.014 0.293 0.003 0.000 0.055 C5 N6 #14 O3 64 45 32 0 116.714 -0.194 0.016 -0.002 0.300 O3 N6 #14 C5 32 45 64 0 116.714 -0.194 0.004 -0.001 0.300 C5 N6 #14 O4 64 45 32 0 117.127 0.219 0.016 0.003 0.300 O4 N6 #14 C5 32 45 64 0 117.127 0.219 0.004 0.001 0.300 O3 N6 #14 O4 32 45 32 0 126.159 -1.877 0.004 -0.005 0.300 O4 N6 #14 O3 32 45 32 0 126.159 -1.877 0.004 -0.006 0.300 N1 C7 #17 N4 39 1 39 0 111.311 2.764 0.006 0.012 0.300 N4 C7 #17 N1 39 1 39 0 111.311 2.764 0.006 0.012 0.300 N1 C7 #17 H5 39 1 5 0 108.705 2.406 0.006 0.022 0.607 H5 C7 #17 N1 5 1 39 0 108.705 2.406 0.002 0.001 0.092 N1 C7 #17 H6 39 1 5 0 109.316 3.017 0.006 0.027 0.607 H6 C7 #17 N1 5 1 39 0 109.316 3.017 0.002 0.001 0.092 N4 C7 #17 H5 39 1 5 0 109.323 3.024 0.006 0.027 0.607 H5 C7 #17 N4 5 1 39 0 109.323 3.024 0.002 0.001 0.092 N4 C7 #17 H6 39 1 5 0 108.706 2.407 0.006 0.021 0.607 H6 C7 #17 N4 5 1 39 0 108.706 2.407 0.002 0.001 0.092 H5 C7 #17 H6 5 1 5 0 109.459 0.623 0.002 0.000 0.115 H6 C7 #17 H5 5 1 5 0 109.459 0.623 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.5987 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C3 C7 #17 65 39 63 1 -1.413 0.001 0.020 N2 N1 C7 C3 #5 65 39 1 63 1.500 0.001 0.020 C3 N1 C7 N2 #2 63 39 1 65 -1.627 0.001 0.020 N2 C1 C2 H1 #18 65 64 64 5 0.130 0.000 0.052 N2 C1 H1 C2 #4 65 64 5 64 -0.138 0.000 0.052 C2 C1 H1 N2 #2 64 64 5 65 0.154 0.000 0.052 C1 C2 C3 N3 #6 64 64 63 45 0.063 0.000 0.040 C1 C2 N3 C3 #5 64 64 45 63 -0.077 0.000 0.040 C3 C2 N3 C1 #3 63 64 45 64 0.076 0.000 0.040 N1 C3 C2 H2 #19 39 63 64 5 0.642 0.000 0.019 N1 C3 H2 C2 #4 39 63 5 64 -0.729 0.000 0.019 C2 C3 H2 N1 #1 64 63 5 39 0.831 0.000 0.019 C2 N3 O1 O2 #8 64 45 32 32 0.175 0.000 0.150 C2 N3 O2 O1 #7 64 45 32 32 -0.174 0.000 0.150 O1 N3 O2 C2 #4 32 45 32 64 0.193 0.000 0.150 N5 N4 C6 C7 #17 65 39 63 1 -1.411 0.001 0.020 N5 N4 C7 C6 #13 65 39 1 63 1.497 0.001 0.020 C6 N4 C7 N5 #10 63 39 1 65 -1.624 0.001 0.020 N5 C4 C5 H3 #20 65 64 64 5 0.123 0.000 0.052 N5 C4 H3 C5 #12 65 64 5 64 -0.130 0.000 0.052 C5 C4 H3 N5 #10 64 64 5 65 0.146 0.000 0.052 C4 C5 C6 N6 #14 64 64 63 45 0.068 0.000 0.040 C4 C5 N6 C6 #13 64 64 45 63 -0.083 0.000 0.040 C6 C5 N6 C4 #11 63 64 45 64 0.082 0.000 0.040 N4 C6 C5 H4 #21 39 63 64 5 0.639 0.000 0.019 N4 C6 H4 C5 #12 39 63 5 64 -0.726 0.000 0.019 C5 C6 H4 N4 #9 64 63 5 39 0.828 0.000 0.019 C5 N6 O3 O4 #16 64 45 32 32 -0.168 0.000 0.150 C5 N6 O4 O3 #15 64 45 32 32 0.168 0.000 0.150 O3 N6 O4 C5 #12 32 45 32 64 -0.186 0.000 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0082 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 C2 39 65 64 64 0 -0.588 0.001 0.000 7.000 0.000 N1 N2 #2 C1 #3 H1 39 65 64 5 0 179.560 0.000 0.000 7.000 0.000 N1 C3 #5 C2 #4 C1 39 63 64 64 0 0.433 0.000 0.000 7.000 0.000 N1 C3 #5 C2 #4 N3 39 63 64 45 0 -179.646 0.000 0.000 7.000 0.000 N1 C7 #17 N4 #9 N5 39 1 39 65 0 99.555 0.000 0.000 0.000 0.000 N1 C7 #17 N4 #9 C6 39 1 39 63 0 -82.319 0.000 0.000 0.000 0.000 N2 N1 #1 C3 #5 C2 65 39 63 64 0 -0.853 0.001 0.000 4.000 0.000 N2 N1 #1 C3 #5 H2 65 39 63 5 0 179.905 0.000 0.000 4.000 0.000 N2 N1 #1 C7 #17 N4 65 39 1 39 0 99.552 0.000 0.000 0.000 0.000 N2 N1 #1 C7 #17 H5 65 39 1 5 0 -139.979 0.000 0.000 0.000 0.000 N2 N1 #1 C7 #17 H6 65 39 1 5 0 -20.548 0.000 0.000 0.000 0.000 N2 C1 #3 C2 #4 C3 65 64 64 63 0 0.100 0.000 0.000 7.000 0.000 N2 C1 #3 C2 #4 N3 65 64 64 45 0 -179.821 0.000 0.000 7.000 0.000 C1 N2 #2 N1 #1 C3 64 65 39 63 0 0.893 0.001 0.000 4.000 0.000 C1 N2 #2 N1 #1 C7 64 65 39 1 0 179.262 0.001 0.000 4.000 0.000 C1 C2 #4 C3 #5 H2 64 64 63 5 0 179.569 0.000 0.000 7.000 0.000 C1 C2 #4 N3 #6 O1 64 64 45 32 0 179.145 0.000 0.000 1.800 0.000 C1 C2 #4 N3 #6 O2 64 64 45 32 0 -0.660 0.000 0.000 1.800 0.000 C2 C3 #5 N1 #1 C7 64 63 39 1 0 -179.085 0.001 0.000 4.000 0.000 C3 N1 #1 C7 #17 N4 63 39 1 39 0 -82.325 0.000 0.000 0.000 0.000 C3 N1 #1 C7 #17 H5 63 39 1 5 0 38.144 -0.033 0.000 0.000 -0.113 C3 N1 #1 C7 #17 H6 63 39 1 5 0 157.575 -0.035 0.000 0.000 -0.113 C3 C2 #4 C1 #3 H1 63 64 64 5 0 179.934 0.000 0.000 7.000 0.000 C3 C2 #4 N3 #6 O1 63 64 45 32 0 -0.759 0.000 0.000 1.800 0.000 C3 C2 #4 N3 #6 O2 63 64 45 32 0 179.437 0.000 0.000 1.800 0.000 N3 C2 #4 C1 #3 H1 45 64 64 5 0 0.013 0.000 0.000 7.000 0.000 N3 C2 #4 C3 #5 H2 45 64 63 5 0 -0.510 0.001 0.000 7.000 0.000 N4 N5 #10 C4 #11 C5 39 65 64 64 0 -0.583 0.001 0.000 7.000 0.000 N4 N5 #10 C4 #11 H3 39 65 64 5 0 179.558 0.000 0.000 7.000 0.000 N4 C6 #13 C5 #12 C4 39 63 64 64 0 0.434 0.000 0.000 7.000 0.000 N4 C6 #13 C5 #12 N6 39 63 64 45 0 -179.651 0.000 0.000 7.000 0.000 N5 N4 #9 C6 #13 C5 65 39 63 64 0 -0.851 0.001 0.000 4.000 0.000 N5 N4 #9 C6 #13 H4 65 39 63 5 0 179.904 0.000 0.000 4.000 0.000 N5 N4 #9 C7 #17 H5 65 39 1 5 0 -20.550 0.000 0.000 0.000 0.000 N5 N4 #9 C7 #17 H6 65 39 1 5 0 -139.985 0.000 0.000 0.000 0.000 N5 C4 #11 C5 #12 C6 65 64 64 63 0 0.096 0.000 0.000 7.000 0.000 N5 C4 #11 C5 #12 N6 65 64 64 45 0 -179.819 0.000 0.000 7.000 0.000 C4 N5 #10 N4 #9 C6 64 65 39 63 0 0.888 0.001 0.000 4.000 0.000 C4 N5 #10 N4 #9 C7 64 65 39 1 0 179.260 0.001 0.000 4.000 0.000 C4 C5 #12 C6 #13 H4 64 64 63 5 0 179.573 0.000 0.000 7.000 0.000 C4 C5 #12 N6 #14 O3 64 64 45 32 0 -0.668 0.000 0.000 1.800 0.000 C4 C5 #12 N6 #14 O4 64 64 45 32 0 179.144 0.000 0.000 1.800 0.000 C5 C6 #13 N4 #9 C7 64 63 39 1 0 -179.085 0.001 0.000 4.000 0.000 C6 N4 #9 C7 #17 H5 63 39 1 5 0 157.577 -0.035 0.000 0.000 -0.113 C6 N4 #9 C7 #17 H6 63 39 1 5 0 38.142 -0.033 0.000 0.000 -0.113 C6 C5 #12 C4 #11 H3 63 64 64 5 0 179.938 0.000 0.000 7.000 0.000 C6 C5 #12 N6 #14 O3 63 64 45 32 0 179.436 0.000 0.000 1.800 0.000 C6 C5 #12 N6 #14 O4 63 64 45 32 0 -0.752 0.000 0.000 1.800 0.000 N6 C5 #12 C4 #11 H3 45 64 64 5 0 0.024 0.000 0.000 7.000 0.000 N6 C5 #12 C6 #13 H4 45 64 63 5 0 -0.512 0.001 0.000 7.000 0.000 C7 N1 #1 C3 #5 H2 1 39 63 5 0 1.673 0.003 0.000 4.000 0.000 C7 N4 #9 C6 #13 H4 1 39 63 5 0 1.670 0.003 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.1137 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 72.854 10.922 29.908 -18.986 62.066 -0.133 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #6 N1 #1 3.589 -0.012 0.284 -0.296 20.654 4.006 0.072 N3 #6 N2 #2 3.657 -0.046 0.196 -0.242 -45.638 3.962 0.072 O1 #7 N1 #1 4.134 -0.059 0.026 -0.085 -12.960 3.823 0.071 O1 #7 C1 #3 3.610 -0.032 0.202 -0.233 -4.911 3.955 0.064 O1 #7 C3 #5 2.829 1.788 2.910 -1.121 13.566 3.955 0.064 O2 #8 N1 #1 4.434 -0.043 0.010 -0.053 -12.091 3.823 0.071 O2 #8 N2 #2 4.149 -0.056 0.021 -0.077 29.069 3.767 0.072 O2 #8 C1 #3 2.844 1.686 2.771 -1.085 -6.212 3.955 0.064 O2 #8 C3 #5 3.579 -0.023 0.224 -0.247 10.763 3.955 0.064 N4 #9 N2 #2 3.281 0.190 0.661 -0.471 -16.591 3.938 0.072 N4 #9 C1 #3 4.288 -0.064 0.038 -0.102 3.336 4.095 0.069 N4 #9 C2 #4 4.329 -0.062 0.034 -0.096 1.881 4.095 0.069 N4 #9 C3 #5 3.236 0.503 1.137 -0.635 -7.177 4.095 0.069 N5 #10 N1 #1 3.282 0.190 0.661 -0.471 -16.591 3.938 0.072 N5 #10 N2 #2 4.389 -0.050 0.015 -0.065 37.368 3.890 0.072 N5 #10 C3 #5 3.679 -0.027 0.229 -0.256 18.985 4.055 0.068 C4 #11 N1 #1 4.288 -0.064 0.038 -0.102 3.336 4.095 0.069 C4 #11 C3 #5 4.722 -0.048 0.014 -0.062 -2.913 4.193 0.068 C5 #12 N1 #1 4.329 -0.062 0.034 -0.096 1.881 4.095 0.069 C6 #13 N1 #1 3.236 0.503 1.137 -0.635 -7.178 4.095 0.069 C6 #13 N2 #2 3.679 -0.027 0.229 -0.256 18.985 4.055 0.068 C6 #13 C1 #3 4.722 -0.048 0.014 -0.062 -2.913 4.193 0.068 C6 #13 C3 #5 4.193 -0.068 0.068 -0.136 7.119 4.193 0.068 N6 #14 N4 #9 3.589 -0.012 0.284 -0.296 20.654 4.006 0.072 N6 #14 N5 #10 3.657 -0.046 0.196 -0.242 -45.639 3.962 0.072 O3 #15 N4 #9 4.434 -0.043 0.010 -0.053 -12.091 3.823 0.071 O3 #15 N5 #10 4.148 -0.056 0.021 -0.077 29.070 3.767 0.072 O3 #15 C4 #11 2.844 1.686 2.772 -1.085 -6.212 3.955 0.064 O3 #15 C6 #13 3.579 -0.023 0.224 -0.247 10.763 3.955 0.064 O4 #16 N4 #9 4.134 -0.059 0.026 -0.085 -12.960 3.823 0.071 O4 #16 C4 #11 3.610 -0.032 0.202 -0.233 -4.911 3.955 0.064 O4 #16 C6 #13 2.829 1.788 2.910 -1.121 13.566 3.955 0.064 C7 #17 C1 #3 3.505 0.070 0.425 -0.355 4.971 4.075 0.067 C7 #17 C2 #4 3.610 0.006 0.299 -0.293 2.748 4.075 0.067 C7 #17 C4 #11 3.505 0.070 0.424 -0.355 4.971 4.075 0.067 C7 #17 C5 #12 3.610 0.006 0.299 -0.293 2.748 4.075 0.067 H1 #18 N1 #1 3.147 0.022 0.166 -0.144 3.669 3.633 0.028 H1 #18 C3 #5 3.272 0.023 0.152 -0.129 -3.392 3.793 0.025 H1 #18 N3 #6 2.969 0.133 0.352 -0.219 11.893 3.667 0.028 H1 #18 O2 #8 2.796 0.099 0.330 -0.231 -9.102 3.368 0.034 H2 #19 N2 #2 3.287 -0.019 0.082 -0.101 -7.914 3.563 0.030 H2 #19 C1 #3 3.282 0.020 0.146 -0.126 1.556 3.793 0.025 H2 #19 N3 #6 2.989 0.117 0.326 -0.209 11.813 3.667 0.028 H2 #19 O1 #7 2.835 0.071 0.282 -0.211 -8.979 3.368 0.034 H2 #19 N4 #9 3.355 -0.018 0.077 -0.095 4.593 3.633 0.028 H2 #19 N5 #10 3.391 -0.027 0.056 -0.082 -10.232 3.563 0.030 H2 #19 C7 #17 2.827 0.225 0.494 -0.269 6.637 3.599 0.028 H3 #20 N4 #9 3.148 0.022 0.166 -0.144 3.669 3.633 0.028 H3 #20 C6 #13 3.272 0.023 0.152 -0.129 -3.392 3.793 0.025 H3 #20 N6 #14 2.969 0.133 0.352 -0.219 11.893 3.667 0.028 H3 #20 O3 #15 2.796 0.099 0.330 -0.231 -9.102 3.368 0.034 H4 #21 N1 #1 3.355 -0.018 0.077 -0.095 4.593 3.633 0.028 H4 #21 N2 #2 3.391 -0.026 0.056 -0.082 -10.233 3.563 0.030 H4 #21 N5 #10 3.287 -0.019 0.082 -0.101 -7.913 3.563 0.030 H4 #21 C4 #11 3.282 0.020 0.146 -0.126 1.556 3.793 0.025 H4 #21 N6 #14 2.989 0.117 0.326 -0.209 11.812 3.667 0.028 H4 #21 O4 #16 2.835 0.071 0.282 -0.211 -8.979 3.368 0.034 H4 #21 C7 #17 2.827 0.225 0.494 -0.269 6.637 3.599 0.028 H5 #22 N2 #2 3.232 -0.012 0.100 -0.112 0.000 3.563 0.030 H5 #22 C2 #4 3.967 -0.023 0.014 -0.037 0.000 3.793 0.025 H5 #22 C3 #5 2.716 0.675 1.101 -0.426 0.000 3.793 0.025 H5 #22 N5 #10 2.523 0.928 1.481 -0.553 0.000 3.563 0.030 H5 #22 C4 #11 3.793 -0.025 0.025 -0.049 0.000 3.793 0.025 H5 #22 C6 #13 3.361 0.002 0.110 -0.108 0.000 3.793 0.025 H5 #22 H2 #19 2.668 -0.005 0.082 -0.087 0.000 2.970 0.022 H6 #23 N2 #2 2.523 0.928 1.481 -0.553 0.000 3.563 0.030 H6 #23 C1 #3 3.793 -0.025 0.025 -0.049 0.000 3.793 0.025 H6 #23 C3 #5 3.361 0.002 0.110 -0.108 0.000 3.793 0.025 H6 #23 N5 #10 3.233 -0.012 0.100 -0.112 0.000 3.563 0.030 H6 #23 C5 #12 3.967 -0.023 0.014 -0.037 0.000 3.793 0.025 H6 #23 C6 #13 2.716 0.675 1.101 -0.426 0.000 3.793 0.025 H6 #23 H4 #21 2.668 -0.005 0.082 -0.087 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (R)-2-((R)-HYDROXY(4-PYRIDYL)METHYL)-2-AZETIDINECARBOXYLIC 981051421 New Structure Name/Conformational Index: TACLEO RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR4R C2 #2 CB C3 #3 CR4R C4 #4 CR4R C5 #5 CO2M C6 #6 CR C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB N1 #11 NR+ N2 #12 NPYD O1 #13 O2CM O2 #14 O2CM O3 #15 OR H1 #16 HOR H2 #17 HC H3 #18 HNR+ H4 #19 HNR+ H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H11 #24 HC H12 #25 HC H13 #26 HC H14 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 20 C2 #2 37 C3 #3 20 C4 #4 20 C5 #5 41 C6 #6 1 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 N1 #11 34 N2 #12 38 O1 #13 32 O2 #14 32 O3 #15 6 H1 #16 21 H2 #17 5 H3 #18 36 H4 #19 36 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H11 #24 5 H12 #25 5 H13 #26 5 H14 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N1 #11 1.000 N2 #12 0.000 O1 #13 -0.500 O2 #14 -0.500 O3 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H11 #24 0.000 H12 #25 0.000 H13 #26 0.000 H14 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.401 C2 #2 -0.150 C3 #3 0.000 C4 #4 0.472 C5 #5 0.871 C6 #6 0.423 C7 #7 -0.143 C8 #8 -0.150 C9 #9 0.160 C10 #10 0.160 N1 #11 -0.844 N2 #12 -0.620 O1 #13 -0.900 O2 #14 -0.900 O3 #15 -0.680 H1 #16 0.400 H2 #17 0.150 H3 #18 0.450 H4 #19 0.450 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H11 #24 0.000 H12 #25 0.150 H13 #26 0.150 H14 #27 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 21.61534 Bond Stretching 4.00809 Angle Bending 6.60049 Out-of-Plane Bending 0.04316 Stretch-Bend -0.48081 Bond Torsion Rotatable Bonds 2.57658 Ring Bonds 6.41520 Total Torsion 8.99178 Nonbonded vdW Repulsion 60.12730 vdW Attraction -32.59926 Net vdW 27.52804 Electrostatic -25.07539 RMS gradient = 2.85E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C3 #3 20 20 0 1.546 1.526 0.020 0.104 3.663 C1 #1 C5 #5 20 41 0 1.529 1.482 0.047 0.626 4.286 C1 #1 C6 #6 20 1 0 1.535 1.504 0.031 0.304 4.650 C1 #1 N1 #11 20 34 0 1.529 1.460 0.069 1.249 4.171 C2 #2 C7 #7 37 37 0 1.401 1.374 0.027 0.286 5.573 C2 #2 C10 #10 37 37 0 1.388 1.374 0.014 0.073 5.573 C2 #2 H2 #17 37 5 0 1.084 1.084 0.000 0.000 5.306 C3 #3 C4 #4 20 20 0 1.532 1.526 0.006 0.008 3.663 C3 #3 H5 #20 20 5 0 1.094 1.093 0.001 0.000 4.852 C3 #3 H6 #21 20 5 0 1.095 1.093 0.002 0.002 4.852 C4 #4 N1 #11 20 34 0 1.457 1.460 -0.003 0.003 4.171 C4 #4 H7 #22 20 5 0 1.095 1.093 0.002 0.001 4.852 C4 #4 H8 #23 20 5 0 1.093 1.093 0.000 0.000 4.852 C5 #5 O1 #13 41 32 0 1.261 1.261 0.000 0.000 9.756 C5 #5 O2 #14 41 32 0 1.272 1.261 0.011 0.082 9.756 C6 #6 C7 #7 1 37 0 1.517 1.486 0.031 0.321 4.957 C6 #6 O3 #15 1 6 0 1.446 1.418 0.028 0.263 5.047 C6 #6 H11 #24 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #7 C8 #8 37 37 0 1.401 1.374 0.027 0.271 5.573 C8 #8 C9 #9 37 37 0 1.387 1.374 0.013 0.061 5.573 C8 #8 H12 #25 37 5 0 1.088 1.084 0.004 0.007 5.306 C9 #9 N2 #12 37 38 0 1.349 1.333 0.016 0.107 5.737 C9 #9 H13 #26 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #10 N2 #12 37 38 0 1.347 1.333 0.014 0.077 5.737 C10 #10 H14 #27 37 5 0 1.086 1.084 0.002 0.002 5.306 N1 #11 H3 #18 34 36 0 1.021 1.028 -0.007 0.022 6.163 N1 #11 H4 #19 34 36 0 1.044 1.028 0.016 0.112 6.163 O3 #15 H1 #16 6 21 0 0.977 0.972 0.005 0.016 7.794 TOTAL BOND STRAIN ENERGY = 4.0081 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 C1 #1 C5 20 20 41 0 113.562 114.408 -0.846 0.015 0.922 C3 C1 #1 C6 20 20 1 0 116.959 113.313 3.646 0.143 0.502 C3 C1 #1 N1 20 20 34 4 87.067 90.128 -3.061 0.290 1.382 C5 C1 #1 C6 41 20 1 0 112.889 111.787 1.102 0.026 0.973 C5 C1 #1 N1 41 20 34 0 110.780 111.943 -1.163 0.032 1.070 C6 C1 #1 N1 1 20 34 0 112.944 110.505 2.439 0.140 1.090 C7 C2 #2 C10 37 37 37 0 119.040 119.977 -0.937 0.013 0.669 C7 C2 #2 H2 37 37 5 0 122.021 120.571 1.450 0.026 0.563 C10 C2 #2 H2 37 37 5 0 118.933 120.571 -1.638 0.033 0.563 C1 C3 #3 C4 20 20 20 4 86.776 90.294 -3.518 0.319 1.149 C1 C3 #3 H5 20 20 5 0 116.432 113.940 2.492 0.075 0.564 C1 C3 #3 H6 20 20 5 0 115.420 113.940 1.480 0.027 0.564 C4 C3 #3 H5 20 20 5 0 114.945 113.940 1.005 0.012 0.564 C4 C3 #3 H6 20 20 5 0 113.798 113.940 -0.142 0.000 0.564 H5 C3 #3 H6 5 20 5 0 108.389 109.107 -0.718 0.005 0.439 C3 C4 #4 N1 20 20 34 4 90.240 90.128 0.112 0.000 1.382 C3 C4 #4 H7 20 20 5 0 114.932 113.940 0.992 0.012 0.564 C3 C4 #4 H8 20 20 5 0 115.281 113.940 1.341 0.022 0.564 N1 C4 #4 H7 34 20 5 0 112.593 112.000 0.593 0.005 0.661 N1 C4 #4 H8 34 20 5 0 113.458 112.000 1.458 0.030 0.661 H7 C4 #4 H8 5 20 5 0 109.337 109.107 0.230 0.001 0.439 C1 C5 #5 O1 20 41 32 0 118.183 120.965 -2.782 0.189 1.090 C1 C5 #5 O2 20 41 32 0 113.349 120.965 -7.616 1.460 1.090 O1 C5 #5 O2 32 41 32 0 128.433 130.600 -2.167 0.123 1.181 C1 C6 #6 C7 20 1 37 0 113.423 107.428 5.995 0.794 1.052 C1 C6 #6 O3 20 1 6 0 108.000 108.202 -0.202 0.001 1.293 C1 C6 #6 H11 20 1 5 0 110.457 111.000 -0.543 0.005 0.706 C7 C6 #6 O3 37 1 6 0 107.742 107.978 -0.236 0.001 0.878 C7 C6 #6 H11 37 1 5 0 110.132 109.491 0.641 0.006 0.627 O3 C6 #6 H11 6 1 5 0 106.811 108.577 -1.766 0.054 0.781 C2 C7 #7 C6 37 37 1 0 122.630 120.419 2.211 0.085 0.803 C2 C7 #7 C8 37 37 37 0 117.585 119.977 -2.392 0.085 0.669 C6 C7 #7 C8 1 37 37 0 119.786 120.419 -0.633 0.007 0.803 C7 C8 #8 C9 37 37 37 0 119.146 119.977 -0.831 0.010 0.669 C7 C8 #8 H12 37 37 5 0 121.699 120.571 1.128 0.016 0.563 C9 C8 #8 H12 37 37 5 0 119.142 120.571 -1.429 0.025 0.563 C8 C9 #9 N2 37 37 38 0 123.744 126.139 -2.395 0.076 0.596 C8 C9 #9 H13 37 37 5 0 120.823 120.571 0.252 0.001 0.563 N2 C9 #9 H13 38 37 5 0 115.433 115.588 -0.155 0.000 0.693 C2 C10 #10 N2 37 37 38 0 123.843 126.139 -2.296 0.070 0.596 C2 C10 #10 H14 37 37 5 0 121.120 120.571 0.549 0.004 0.563 N2 C10 #10 H14 38 37 5 0 115.038 115.588 -0.550 0.005 0.693 C1 N1 #11 C4 20 34 20 4 90.125 89.411 0.714 0.016 1.448 C1 N1 #11 H3 20 34 36 0 110.604 112.526 -1.922 0.055 0.665 C1 N1 #11 H4 20 34 36 0 104.253 112.526 -8.273 1.055 0.665 C4 N1 #11 H3 20 34 36 0 118.570 112.526 6.044 0.510 0.665 C4 N1 #11 H4 20 34 36 0 114.232 112.526 1.706 0.042 0.665 H3 N1 #11 H4 36 34 36 0 114.986 107.787 7.199 0.624 0.578 C9 N2 #12 C10 37 38 37 0 116.632 115.406 1.226 0.035 1.085 C6 O3 #15 H1 1 6 21 0 105.416 106.503 -1.087 0.021 0.793 TOTAL ANGLE STRAIN ENERGY = 6.6005 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 C1 #1 C5 20 20 41 0 113.562 -0.846 0.020 -0.013 0.300 C5 C1 #1 C3 41 20 20 0 113.562 -0.846 0.047 -0.030 0.300 C3 C1 #1 C6 20 20 1 0 116.959 3.646 0.020 0.001 0.004 C6 C1 #1 C3 1 20 20 0 116.959 3.646 0.031 0.051 0.179 C3 C1 #1 N1 20 20 34 4 87.067 -3.061 0.020 -0.047 0.300 N1 C1 #1 C3 34 20 20 4 87.067 -3.061 0.069 -0.159 0.300 C5 C1 #1 C6 41 20 1 0 112.889 1.102 0.047 0.039 0.300 C6 C1 #1 C5 1 20 41 0 112.889 1.102 0.031 0.026 0.300 C5 C1 #1 N1 41 20 34 0 110.780 -1.163 0.047 -0.041 0.300 N1 C1 #1 C5 34 20 41 0 110.780 -1.163 0.069 -0.061 0.300 C6 C1 #1 N1 1 20 34 0 112.944 2.439 0.031 0.057 0.300 N1 C1 #1 C6 34 20 1 0 112.944 2.439 0.069 0.127 0.300 C7 C2 #2 C10 37 37 37 0 119.040 -0.937 0.027 0.027 -0.411 C10 C2 #2 C7 37 37 37 0 119.040 -0.937 0.014 0.013 -0.411 C7 C2 #2 H2 37 37 5 0 122.021 1.450 0.027 0.025 0.250 H2 C2 #2 C7 5 37 37 0 122.021 1.450 0.000 0.000 0.279 C10 C2 #2 H2 37 37 5 0 118.933 -1.638 0.014 -0.014 0.250 H2 C2 #2 C10 5 37 37 0 118.933 -1.638 0.000 0.000 0.279 C1 C3 #3 C4 20 20 20 4 86.776 -3.518 0.020 -0.051 0.283 C4 C3 #3 C1 20 20 20 4 86.776 -3.518 0.006 -0.014 0.283 C1 C3 #3 H5 20 20 5 0 116.432 2.492 0.020 0.010 0.079 H5 C3 #3 C1 5 20 20 0 116.432 2.492 0.001 0.001 0.101 C1 C3 #3 H6 20 20 5 0 115.420 1.480 0.020 0.006 0.079 H6 C3 #3 C1 5 20 20 0 115.420 1.480 0.002 0.001 0.101 C4 C3 #3 H5 20 20 5 0 114.945 1.005 0.006 0.001 0.079 H5 C3 #3 C4 5 20 20 0 114.945 1.005 0.001 0.000 0.101 C4 C3 #3 H6 20 20 5 0 113.798 -0.142 0.006 0.000 0.079 H6 C3 #3 C4 5 20 20 0 113.798 -0.142 0.002 0.000 0.101 H5 C3 #3 H6 5 20 5 0 108.389 -0.718 0.001 0.000 0.182 H6 C3 #3 H5 5 20 5 0 108.389 -0.718 0.002 -0.001 0.182 C3 C4 #4 N1 20 20 34 4 90.240 0.112 0.006 0.000 0.300 N1 C4 #4 C3 34 20 20 4 90.240 0.112 -0.003 0.000 0.300 C3 C4 #4 H7 20 20 5 0 114.932 0.992 0.006 0.001 0.079 H7 C4 #4 C3 5 20 20 0 114.932 0.992 0.002 0.000 0.101 C3 C4 #4 H8 20 20 5 0 115.281 1.341 0.006 0.001 0.079 H8 C4 #4 C3 5 20 20 0 115.281 1.341 0.000 0.000 0.101 N1 C4 #4 H7 34 20 5 0 112.593 0.593 -0.003 -0.001 0.300 H7 C4 #4 N1 5 20 34 0 112.593 0.593 0.002 0.000 0.100 N1 C4 #4 H8 34 20 5 0 113.458 1.458 -0.003 -0.003 0.300 H8 C4 #4 N1 5 20 34 0 113.458 1.458 0.000 0.000 0.100 H7 C4 #4 H8 5 20 5 0 109.337 0.230 0.002 0.000 0.182 H8 C4 #4 H7 5 20 5 0 109.337 0.230 0.000 0.000 0.182 C1 C5 #5 O1 20 41 32 0 118.183 -2.782 0.047 -0.099 0.300 O1 C5 #5 C1 32 41 20 0 118.183 -2.782 0.000 0.000 0.300 C1 C5 #5 O2 20 41 32 0 113.349 -7.616 0.047 -0.271 0.300 O2 C5 #5 C1 32 41 20 0 113.349 -7.616 0.011 -0.063 0.300 O1 C5 #5 O2 32 41 32 0 128.433 -2.167 0.000 0.000 0.652 O2 C5 #5 O1 32 41 32 0 128.433 -2.167 0.011 -0.039 0.652 C1 C6 #6 C7 20 1 37 0 113.423 5.995 0.031 0.140 0.300 C7 C6 #6 C1 37 1 20 0 113.423 5.995 0.031 0.140 0.300 C1 C6 #6 O3 20 1 6 0 108.000 -0.202 0.031 -0.005 0.300 O3 C6 #6 C1 6 1 20 0 108.000 -0.202 0.028 -0.004 0.300 C1 C6 #6 H11 20 1 5 0 110.457 -0.543 0.031 -0.014 0.327 H11 C6 #6 C1 5 1 20 0 110.457 -0.543 0.004 0.000 0.069 C7 C6 #6 O3 37 1 6 0 107.742 -0.236 0.031 -0.003 0.160 O3 C6 #6 C7 6 1 37 0 107.742 -0.236 0.028 -0.005 0.310 C7 C6 #6 H11 37 1 5 0 110.132 0.641 0.031 0.014 0.287 H11 C6 #6 C7 5 1 37 0 110.132 0.641 0.004 0.000 0.074 O3 C6 #6 H11 6 1 5 0 106.811 -1.766 0.028 -0.054 0.436 H11 C6 #6 O3 5 1 6 0 106.811 -1.766 0.004 0.000 0.013 C2 C7 #7 C6 37 37 1 0 122.630 2.211 0.027 0.047 0.311 C6 C7 #7 C2 1 37 37 0 122.630 2.211 0.031 0.083 0.485 C2 C7 #7 C8 37 37 37 0 117.585 -2.392 0.027 0.068 -0.411 C8 C7 #7 C2 37 37 37 0 117.585 -2.392 0.027 0.066 -0.411 C6 C7 #7 C8 1 37 37 0 119.786 -0.633 0.031 -0.024 0.485 C8 C7 #7 C6 37 37 1 0 119.786 -0.633 0.027 -0.013 0.311 C7 C8 #8 C9 37 37 37 0 119.146 -0.831 0.027 0.023 -0.411 C9 C8 #8 C7 37 37 37 0 119.146 -0.831 0.013 0.011 -0.411 C7 C8 #8 H12 37 37 5 0 121.699 1.128 0.027 0.019 0.250 H12 C8 #8 C7 5 37 37 0 121.699 1.128 0.004 0.003 0.279 C9 C8 #8 H12 37 37 5 0 119.142 -1.429 0.013 -0.011 0.250 H12 C8 #8 C9 5 37 37 0 119.142 -1.429 0.004 -0.004 0.279 C8 C9 #9 N2 37 37 38 0 123.744 -2.395 0.013 0.032 -0.424 N2 C9 #9 C8 38 37 37 0 123.744 -2.395 0.016 0.046 -0.466 C8 C9 #9 H13 37 37 5 0 120.823 0.252 0.013 0.002 0.250 H13 C9 #9 C8 5 37 37 0 120.823 0.252 0.003 0.000 0.279 N2 C9 #9 H13 38 37 5 0 115.433 -0.155 0.016 -0.002 0.389 H13 C9 #9 N2 5 37 38 0 115.433 -0.155 0.003 0.000 0.267 C2 C10 #10 N2 37 37 38 0 123.843 -2.296 0.014 0.034 -0.424 N2 C10 #10 C2 38 37 37 0 123.843 -2.296 0.014 0.037 -0.466 C2 C10 #10 H14 37 37 5 0 121.120 0.549 0.014 0.005 0.250 H14 C10 #10 C2 5 37 37 0 121.120 0.549 0.002 0.001 0.279 N2 C10 #10 H14 38 37 5 0 115.038 -0.550 0.014 -0.007 0.389 H14 C10 #10 N2 5 37 38 0 115.038 -0.550 0.002 -0.001 0.267 C1 N1 #11 C4 20 34 20 4 90.125 0.714 0.069 0.037 0.300 C4 N1 #11 C1 20 34 20 4 90.125 0.714 -0.003 -0.002 0.300 C1 N1 #11 H3 20 34 36 0 110.604 -1.922 0.069 -0.100 0.300 H3 N1 #11 C1 36 34 20 0 110.604 -1.922 -0.007 0.003 0.100 C1 N1 #11 H4 20 34 36 0 104.253 -8.273 0.069 -0.430 0.300 H4 N1 #11 C1 36 34 20 0 104.253 -8.273 0.016 -0.034 0.100 C4 N1 #11 H3 20 34 36 0 118.570 6.044 -0.003 -0.014 0.300 H3 N1 #11 C4 36 34 20 0 118.570 6.044 -0.007 -0.011 0.100 C4 N1 #11 H4 20 34 36 0 114.232 1.706 -0.003 -0.004 0.300 H4 N1 #11 C4 36 34 20 0 114.232 1.706 0.016 0.007 0.100 H3 N1 #11 H4 36 34 36 0 114.986 7.199 -0.007 -0.011 0.087 H4 N1 #11 H3 36 34 36 0 114.986 7.199 0.016 0.025 0.087 C9 N2 #12 C10 37 38 37 0 116.632 1.226 0.016 -0.017 -0.342 C10 N2 #12 C9 37 38 37 0 116.632 1.226 0.014 -0.015 -0.342 C6 O3 #15 H1 1 6 21 0 105.416 -1.087 0.028 -0.019 0.256 H1 O3 #15 C6 21 6 1 0 105.416 -1.087 0.005 -0.002 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4808 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C7 C2 C10 H2 #17 37 37 37 5 0.758 0.000 0.015 C7 C2 H2 C10 #10 37 37 5 37 -0.782 0.000 0.015 C10 C2 H2 C7 #7 37 37 5 37 0.758 0.000 0.015 C1 C5 O1 O2 #14 20 41 32 32 -1.810 0.013 0.180 C1 C5 O2 O1 #13 20 41 32 32 1.737 0.012 0.180 O1 C5 O2 C1 #1 32 41 32 20 -2.036 0.016 0.180 C2 C7 C6 C8 #8 37 37 1 37 0.000 0.000 0.040 C2 C7 C8 C6 #6 37 37 37 1 0.000 0.000 0.040 C6 C7 C8 C2 #2 1 37 37 37 0.000 0.000 0.040 C7 C8 C9 H12 #25 37 37 37 5 1.150 0.000 0.015 C7 C8 H12 C9 #9 37 37 5 37 -1.180 0.000 0.015 C9 C8 H12 C7 #7 37 37 5 37 1.150 0.000 0.015 C8 C9 N2 H13 #26 37 37 38 5 0.113 0.000 0.046 C8 C9 H13 N2 #12 37 37 5 38 -0.110 0.000 0.046 N2 C9 H13 C8 #8 38 37 5 37 0.104 0.000 0.046 C2 C10 N2 H14 #27 37 37 38 5 0.076 0.000 0.046 C2 C10 H14 N2 #12 37 37 5 38 -0.073 0.000 0.046 N2 C10 H14 C2 #2 38 37 5 37 0.069 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0432 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C3 #3 C4 #4 N1 20 20 20 34 4 -18.234 0.000 0.000 0.000 0.000 C1 C3 #3 C4 #4 H7 20 20 20 5 0 96.956 0.183 -0.057 0.000 0.307 C1 C3 #3 C4 #4 H8 20 20 20 5 0 -134.479 0.256 -0.057 0.000 0.307 C1 C6 #6 C7 #7 C2 20 1 37 37 0 92.621 0.114 0.000 0.000 0.200 C1 C6 #6 C7 #7 C8 20 1 37 37 0 -87.353 0.086 0.000 0.000 0.200 C1 C6 #6 O3 #15 H1 20 1 6 21 0 170.908 0.011 0.000 0.000 0.200 C1 N1 #11 C4 #4 C3 20 34 20 20 4 18.417 0.155 0.000 0.000 0.198 C1 N1 #11 C4 #4 H7 20 34 20 5 0 -98.863 0.143 0.000 0.000 0.198 C1 N1 #11 C4 #4 H8 20 34 20 5 0 136.280 0.164 0.000 0.000 0.198 C2 C7 #7 C6 #6 O3 37 37 1 6 0 -26.864 0.087 0.000 0.000 0.150 C2 C7 #7 C6 #6 H11 37 37 1 5 0 -143.013 0.113 0.000 -0.420 0.391 C2 C7 #7 C8 #8 C9 37 37 37 37 0 -0.071 0.000 0.000 7.000 0.000 C2 C7 #7 C8 #8 H12 37 37 37 5 0 -178.720 0.003 0.000 7.000 0.000 C2 C10 #10 N2 #12 C9 37 37 38 37 0 0.518 0.001 0.000 7.000 0.000 C3 C1 #1 C5 #5 O1 20 20 41 32 0 -75.619 0.000 0.000 0.000 0.000 C3 C1 #1 C5 #5 O2 20 20 41 32 0 102.410 0.000 0.000 0.000 0.000 C3 C1 #1 C6 #6 C7 20 20 1 37 0 -171.020 0.019 0.000 0.000 0.350 C3 C1 #1 C6 #6 O3 20 20 1 6 0 -51.682 0.016 0.000 0.000 0.350 C3 C1 #1 C6 #6 H11 20 20 1 5 0 64.790 0.006 0.000 0.000 0.361 C3 C1 #1 N1 #11 C4 20 20 34 20 4 -18.259 0.156 0.000 0.000 0.198 C3 C1 #1 N1 #11 H3 20 20 34 36 0 102.520 0.159 0.000 0.000 0.198 C3 C1 #1 N1 #11 H4 20 20 34 36 0 -133.348 0.175 0.000 0.000 0.198 C3 C4 #4 N1 #11 H3 20 20 34 36 0 -95.279 0.126 0.000 0.000 0.198 C3 C4 #4 N1 #11 H4 20 20 34 36 0 124.139 0.196 0.000 0.000 0.198 C4 C3 #3 C1 #1 C5 20 20 20 41 0 -94.052 0.121 0.000 0.000 0.200 C4 C3 #3 C1 #1 C6 20 20 20 1 0 131.692 0.081 -0.063 -0.064 0.140 C4 C3 #3 C1 #1 N1 20 20 20 34 4 17.369 0.000 0.000 0.000 0.000 C4 N1 #11 C1 #1 C5 20 34 20 41 0 95.862 0.129 0.000 0.000 0.198 C4 N1 #11 C1 #1 C6 20 34 20 1 0 -136.375 0.164 0.000 0.000 0.198 C5 C1 #1 C3 #3 H5 41 20 20 5 0 22.290 0.139 0.000 0.000 0.200 C5 C1 #1 C3 #3 H6 41 20 20 5 0 151.069 0.094 0.000 0.000 0.200 C5 C1 #1 C6 #6 C7 41 20 1 37 0 54.428 0.007 0.000 0.000 0.350 C5 C1 #1 C6 #6 O3 41 20 1 6 0 173.766 0.009 0.000 0.000 0.350 C5 C1 #1 C6 #6 H11 41 20 1 5 0 -69.761 0.022 0.000 0.000 0.350 C5 C1 #1 N1 #11 H3 41 20 34 36 0 -143.358 0.133 0.000 0.000 0.198 C5 C1 #1 N1 #11 H4 41 20 34 36 0 -19.226 0.152 0.000 0.000 0.198 C6 C1 #1 C3 #3 H5 1 20 20 5 0 -111.967 0.423 0.067 0.081 0.347 C6 C1 #1 C3 #3 H6 1 20 20 5 0 16.812 0.356 0.067 0.081 0.347 C6 C1 #1 C5 #5 O1 1 20 41 32 0 60.517 0.000 0.000 0.000 0.000 C6 C1 #1 C5 #5 O2 1 20 41 32 0 -121.454 0.000 0.000 0.000 0.000 C6 C1 #1 N1 #11 H3 1 20 34 36 0 -15.595 0.167 0.000 0.000 0.198 C6 C1 #1 N1 #11 H4 1 20 34 36 0 108.536 0.181 0.000 0.000 0.198 C6 C7 #7 C2 #2 C10 1 37 37 37 0 179.469 0.001 0.000 7.000 0.000 C6 C7 #7 C2 #2 H2 1 37 37 5 0 0.364 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 1 37 37 37 0 179.904 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H12 1 37 37 5 0 1.255 0.003 0.000 7.000 0.000 C7 C2 #2 C10 #10 N2 37 37 37 38 0 0.348 0.000 0.000 7.000 0.000 C7 C2 #2 C10 #10 H14 37 37 37 5 0 -179.564 0.000 0.000 7.000 0.000 C7 C6 #6 C1 #1 N1 37 1 20 34 0 -72.221 0.035 0.000 0.000 0.350 C7 C6 #6 O3 #15 H1 37 1 6 21 0 -66.218 1.592 0.712 1.320 -0.507 C7 C8 #8 C9 #9 N2 37 37 37 38 0 1.002 0.002 0.000 7.000 0.000 C7 C8 #8 C9 #9 H13 37 37 37 5 0 -178.866 0.003 0.000 7.000 0.000 C8 C7 #7 C2 #2 C10 37 37 37 37 0 -0.556 0.001 0.000 7.000 0.000 C8 C7 #7 C2 #2 H2 37 37 37 5 0 -179.662 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 O3 37 37 1 6 0 153.162 0.063 0.000 0.000 0.150 C8 C7 #7 C6 #6 H11 37 37 1 5 0 37.014 -0.027 0.000 -0.420 0.391 C8 C9 #9 N2 #12 C10 37 37 38 37 0 -1.206 0.003 0.000 7.000 0.000 C9 N2 #12 C10 #10 H14 37 38 37 5 0 -179.565 0.000 0.000 7.000 0.000 C10 N2 #12 C9 #9 H13 37 38 37 5 0 178.668 0.004 0.000 7.000 0.000 N1 C1 #1 C3 #3 H5 34 20 20 5 0 133.711 0.175 0.000 0.000 0.200 N1 C1 #1 C3 #3 H6 34 20 20 5 0 -97.510 0.138 0.000 0.000 0.200 N1 C1 #1 C5 #5 O1 34 20 41 32 0 -171.691 0.000 0.000 0.000 0.000 N1 C1 #1 C5 #5 O2 34 20 41 32 0 6.338 0.000 0.000 0.000 0.000 N1 C1 #1 C6 #6 O3 34 20 1 6 0 47.117 0.038 0.000 0.000 0.350 N1 C1 #1 C6 #6 H11 34 20 1 5 0 163.590 0.061 0.000 0.000 0.350 N1 C4 #4 C3 #3 H5 34 20 20 5 0 -135.977 0.167 0.000 0.000 0.200 N1 C4 #4 C3 #3 H6 34 20 20 5 0 98.193 0.142 0.000 0.000 0.200 N2 C9 #9 C8 #8 H12 38 37 37 5 0 179.686 0.000 0.000 7.000 0.000 N2 C10 #10 C2 #2 H2 38 37 37 5 0 179.481 0.001 0.000 7.000 0.000 H1 O3 #15 C6 #6 H11 21 6 1 5 0 52.087 0.324 0.596 -0.276 0.346 H2 C2 #2 C10 #10 H14 5 37 37 5 0 -0.431 0.000 0.000 7.000 0.000 H3 N1 #11 C4 #4 H7 36 34 20 5 0 147.441 0.112 0.000 0.000 0.198 H3 N1 #11 C4 #4 H8 36 34 20 5 0 22.584 0.136 0.000 0.000 0.198 H4 N1 #11 C4 #4 H7 36 34 20 5 0 6.860 0.192 0.000 0.000 0.198 H4 N1 #11 C4 #4 H8 36 34 20 5 0 -117.998 0.197 0.000 0.000 0.198 H5 C3 #3 C4 #4 H7 5 20 20 5 0 -20.787 0.310 0.000 0.000 0.424 H5 C3 #3 C4 #4 H8 5 20 20 5 0 107.777 0.382 0.000 0.000 0.424 H6 C3 #3 C4 #4 H7 5 20 20 5 0 -146.617 0.249 0.000 0.000 0.424 H6 C3 #3 C4 #4 H8 5 20 20 5 0 -18.053 0.336 0.000 0.000 0.424 H12 C8 #8 C9 #9 H13 5 37 37 5 0 -0.182 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.9918 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 5.029 27.528 60.127 -32.599 -25.075 2.577 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #2 C1 #1 3.441 0.126 0.525 -0.400 -4.291 4.075 0.067 C5 #5 C2 #2 4.057 -0.067 0.075 -0.142 -10.564 4.095 0.067 C5 #5 C4 #4 2.983 1.001 1.852 -0.851 33.761 3.961 0.068 C6 #6 C4 #4 3.412 0.052 0.396 -0.345 14.380 3.938 0.068 C7 #7 C3 #3 3.961 -0.065 0.095 -0.160 0.000 4.075 0.067 C7 #7 C4 #4 4.416 -0.055 0.023 -0.079 -5.036 4.075 0.067 C7 #7 C5 #5 3.018 1.303 2.267 -0.964 -10.146 4.095 0.067 C8 #8 C1 #1 3.358 0.226 0.694 -0.468 -4.396 4.075 0.067 C8 #8 C5 #5 3.205 0.568 1.223 -0.655 -13.327 4.095 0.067 C9 #9 C1 #1 4.581 -0.047 0.014 -0.062 4.601 4.075 0.067 C9 #9 C2 #2 2.725 5.028 7.201 -2.173 -2.154 4.193 0.068 C9 #9 C5 #5 4.311 -0.061 0.034 -0.096 10.611 4.095 0.067 C9 #9 C6 #6 3.794 -0.049 0.163 -0.212 4.390 4.075 0.067 C10 #10 C1 #1 4.644 -0.044 0.012 -0.056 4.539 4.075 0.067 C10 #10 C6 #6 3.818 -0.052 0.151 -0.204 4.363 4.075 0.067 C10 #10 C8 #8 2.724 5.049 7.228 -2.179 -2.155 4.193 0.068 N1 #11 C2 #2 3.494 0.066 0.424 -0.358 11.863 4.055 0.068 N1 #11 C7 #7 3.194 0.523 1.163 -0.639 9.300 4.055 0.068 N1 #11 C8 #8 4.233 -0.063 0.039 -0.102 9.815 4.055 0.068 N1 #11 C10 #10 4.663 -0.043 0.011 -0.054 -9.515 4.055 0.068 N2 #12 C6 #6 4.337 -0.048 0.014 -0.062 -19.876 3.843 0.069 N2 #12 C7 #7 2.820 2.110 3.350 -1.240 7.720 3.995 0.065 O1 #13 C3 #3 3.160 0.185 0.639 -0.454 0.000 3.795 0.069 O1 #13 C4 #4 3.961 -0.065 0.040 -0.104 -35.168 3.795 0.069 O1 #13 C6 #6 3.016 0.459 1.072 -0.613 -30.961 3.795 0.069 O1 #13 C7 #7 3.509 0.004 0.284 -0.281 12.050 3.955 0.064 O1 #13 C8 #8 3.308 0.156 0.567 -0.411 13.352 3.955 0.064 O1 #13 C9 #9 4.457 -0.045 0.014 -0.059 -10.609 3.955 0.064 O1 #13 N1 #11 3.679 -0.071 0.097 -0.168 50.729 3.767 0.072 O2 #14 C2 #2 4.309 -0.052 0.021 -0.073 10.285 3.955 0.064 O2 #14 C3 #3 3.334 0.022 0.343 -0.321 0.000 3.795 0.069 O2 #14 C4 #4 3.149 0.201 0.665 -0.464 -44.097 3.795 0.069 O2 #14 C6 #6 3.465 -0.034 0.215 -0.250 -27.006 3.795 0.069 O2 #14 C7 #7 3.589 -0.026 0.216 -0.242 11.784 3.955 0.064 O2 #14 C8 #8 3.755 -0.057 0.124 -0.180 11.781 3.955 0.064 O2 #14 N1 #11 2.593 3.047 4.653 -1.606 71.578 3.767 0.072 O3 #15 C2 #2 2.784 1.976 3.150 -1.173 8.964 3.936 0.063 O3 #15 C3 #3 2.939 0.615 1.299 -0.684 0.000 3.771 0.068 O3 #15 C4 #4 3.551 -0.056 0.145 -0.201 -29.598 3.771 0.068 O3 #15 C5 #5 3.790 -0.067 0.069 -0.136 -38.413 3.799 0.067 O3 #15 C8 #8 3.661 -0.045 0.156 -0.201 6.846 3.936 0.063 O3 #15 C10 #10 4.146 -0.057 0.032 -0.089 -8.611 3.936 0.063 O3 #15 N1 #11 2.808 1.101 2.015 -0.914 50.016 3.742 0.071 H1 #16 C1 #1 3.238 -0.033 0.038 -0.071 12.148 3.276 0.033 H1 #16 C2 #2 2.886 0.053 0.236 -0.183 -6.787 3.403 0.031 H1 #16 C7 #7 2.564 0.458 0.850 -0.391 -5.468 3.403 0.031 H1 #16 C8 #8 3.701 -0.026 0.011 -0.036 -5.312 3.403 0.031 H2 #17 C1 #1 3.577 -0.028 0.030 -0.058 5.507 3.599 0.028 H2 #17 C6 #6 2.817 0.238 0.513 -0.275 5.518 3.599 0.028 H2 #17 C8 #8 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H2 #17 C9 #9 3.808 -0.025 0.023 -0.048 2.066 3.793 0.025 H2 #17 N1 #11 3.280 -0.018 0.084 -0.102 -12.625 3.563 0.030 H2 #17 N2 #12 3.371 -0.031 0.043 -0.074 -6.771 3.450 0.032 H2 #17 O3 #15 2.511 0.501 0.936 -0.435 -13.225 3.325 0.035 H2 #17 H1 #16 2.695 -0.020 0.033 -0.053 7.259 2.792 0.021 H3 #18 C2 #2 3.039 -0.003 0.128 -0.131 -7.257 3.403 0.031 H3 #18 C3 #3 2.685 0.125 0.365 -0.241 0.000 3.276 0.033 H3 #18 C5 #5 3.326 -0.033 0.030 -0.062 28.919 3.299 0.033 H3 #18 C6 #6 2.548 0.309 0.646 -0.337 18.268 3.276 0.033 H3 #18 C7 #7 3.067 -0.009 0.114 -0.123 -6.879 3.403 0.031 H3 #18 O3 #15 2.326 -0.016 0.040 -0.056 -42.761 2.469 0.019 H3 #18 H2 #17 2.551 -0.011 0.065 -0.076 8.616 2.792 0.021 H4 #19 C2 #2 3.548 -0.029 0.018 -0.048 -6.230 3.403 0.031 H4 #19 C3 #3 2.910 0.001 0.144 -0.143 0.000 3.276 0.033 H4 #19 C5 #5 2.400 0.748 1.261 -0.513 39.849 3.299 0.033 H4 #19 C6 #6 3.101 -0.029 0.066 -0.095 15.062 3.276 0.033 H4 #19 C7 #7 3.337 -0.031 0.040 -0.071 -6.332 3.403 0.031 H4 #19 O2 #14 1.977 0.130 0.299 -0.169 -66.361 2.494 0.019 H5 #20 C5 #5 2.716 0.446 0.807 -0.361 0.000 3.633 0.027 H5 #20 C6 #6 3.359 -0.021 0.067 -0.088 0.000 3.599 0.028 H5 #20 N1 #11 3.030 0.046 0.216 -0.171 0.000 3.563 0.030 H5 #20 O1 #13 2.956 0.012 0.173 -0.161 0.000 3.368 0.034 H5 #20 O2 #14 3.533 -0.032 0.019 -0.050 0.000 3.368 0.034 H6 #21 C5 #5 3.504 -0.026 0.043 -0.070 0.000 3.633 0.027 H6 #21 C6 #6 2.760 0.323 0.636 -0.314 0.000 3.599 0.028 H6 #21 N1 #11 2.732 0.343 0.675 -0.332 0.000 3.563 0.030 H6 #21 O3 #15 2.594 0.315 0.669 -0.353 0.000 3.325 0.035 H6 #21 H3 #18 2.938 -0.019 0.011 -0.030 0.000 2.792 0.021 H7 #22 C1 #1 2.716 0.404 0.751 -0.348 0.000 3.599 0.028 H7 #22 C5 #5 3.042 0.065 0.239 -0.174 0.000 3.633 0.027 H7 #22 O2 #14 2.906 0.032 0.212 -0.180 0.000 3.368 0.034 H7 #22 H4 #19 2.310 0.066 0.210 -0.145 0.000 2.792 0.021 H7 #22 H5 #20 2.481 0.054 0.193 -0.139 0.000 2.970 0.022 H7 #22 H6 #21 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022 H8 #23 C1 #1 3.025 0.060 0.234 -0.174 0.000 3.599 0.028 H8 #23 H3 #18 2.411 0.019 0.128 -0.110 0.000 2.792 0.021 H8 #23 H4 #19 2.862 -0.021 0.015 -0.036 0.000 2.792 0.021 H8 #23 H5 #20 2.934 -0.022 0.025 -0.047 0.000 2.970 0.022 H8 #23 H6 #21 2.460 0.065 0.212 -0.147 0.000 2.970 0.022 H11 #24 C2 #2 3.379 -0.001 0.103 -0.104 0.000 3.793 0.025 H11 #24 C3 #3 2.934 0.118 0.329 -0.211 0.000 3.599 0.028 H11 #24 C5 #5 2.891 0.179 0.421 -0.242 0.000 3.633 0.027 H11 #24 C8 #8 2.692 0.745 1.195 -0.450 0.000 3.793 0.025 H11 #24 C9 #9 4.043 -0.022 0.011 -0.032 0.000 3.793 0.025 H11 #24 N1 #11 3.484 -0.029 0.040 -0.069 0.000 3.563 0.030 H11 #24 O1 #13 2.884 0.042 0.232 -0.189 0.000 3.368 0.034 H11 #24 H1 #16 2.206 0.155 0.350 -0.195 0.000 2.792 0.021 H11 #24 H6 #21 2.938 -0.022 0.025 -0.046 0.000 2.970 0.022 H12 #25 C1 #1 3.416 -0.025 0.054 -0.079 5.763 3.599 0.028 H12 #25 C2 #2 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H12 #25 C5 #5 2.984 0.099 0.296 -0.197 14.298 3.633 0.027 H12 #25 C6 #6 2.754 0.333 0.650 -0.318 5.642 3.599 0.028 H12 #25 C10 #10 3.811 -0.025 0.023 -0.048 2.064 3.793 0.025 H12 #25 N2 #12 3.377 -0.032 0.042 -0.073 -6.759 3.450 0.032 H12 #25 O1 #13 2.674 0.233 0.540 -0.308 -16.457 3.368 0.034 H12 #25 H11 #24 2.553 0.023 0.138 -0.115 0.000 2.970 0.022 H13 #26 C2 #2 3.811 -0.025 0.023 -0.048 -1.935 3.793 0.025 H13 #26 C7 #7 3.398 -0.004 0.097 -0.101 -1.555 3.793 0.025 H13 #26 C10 #10 3.260 0.026 0.158 -0.132 1.806 3.793 0.025 H13 #26 H12 #25 2.473 0.058 0.199 -0.142 2.221 2.970 0.022 H14 #27 C7 #7 3.400 -0.004 0.096 -0.100 -1.554 3.793 0.025 H14 #27 C8 #8 3.809 -0.025 0.023 -0.048 -1.936 3.793 0.025 H14 #27 C9 #9 3.258 0.027 0.159 -0.132 1.807 3.793 0.025 H14 #27 H2 #17 2.474 0.057 0.199 -0.142 2.220 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,7-DINITROSO-4,5,6,7-TETRAHYDRO-1,2,5-OXADIAZOLO(3,4-B) PY 981051421 New Structure Name/Conformational Index: TAFKIU RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 6 PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 11 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C5B C2 #2 C5B C3 #3 CR C4 #4 CR N1 #5 NC=N N2 #6 NC=N N3 #7 N5A N4 #8 N5A N5 #9 N=O N6 #10 N=O O1 #11 OFUR O2 #12 O=N O3 #13 O=N H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 64 C2 #2 64 C3 #3 1 C4 #4 1 N1 #5 40 N2 #6 40 N3 #7 65 N4 #8 65 N5 #9 46 N6 #10 46 O1 #11 59 O2 #12 7 O3 #13 7 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 N1 #5 0.000 N2 #6 0.000 N3 #7 0.000 N4 #8 0.000 N5 #9 0.000 N6 #10 0.000 O1 #11 0.000 O2 #12 0.000 O3 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.372 C2 #2 0.372 C3 #3 0.369 C4 #4 0.369 N1 #5 -0.287 N2 #6 -0.287 N3 #7 -0.410 N4 #8 -0.410 N5 #9 -0.003 N6 #10 -0.003 O1 #11 0.242 O2 #12 -0.162 O3 #13 -0.162 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 12.68069 Bond Stretching 1.57454 Angle Bending 3.09663 Out-of-Plane Bending -0.12055 Stretch-Bend 0.26717 Bond Torsion Rotatable Bonds 0.29037 Ring Bonds -0.55685 Total Torsion -0.26649 Nonbonded vdW Repulsion 36.60274 vdW Attraction -18.55498 Net vdW 18.04776 Electrostatic -9.91838 RMS gradient = 2.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 64 64 0 1.430 1.418 0.012 0.043 4.313 C1 #1 N1 #5 64 40 0 1.376 1.351 0.025 0.278 6.644 C1 #1 N4 #8 64 65 0 1.337 1.335 0.002 0.002 8.258 C2 #2 N2 #6 64 40 0 1.376 1.351 0.025 0.279 6.644 C2 #2 N3 #7 64 65 0 1.337 1.335 0.002 0.002 8.258 C3 #3 C4 #4 1 1 0 1.533 1.508 0.025 0.184 4.258 C3 #3 N1 #5 1 40 0 1.475 1.446 0.029 0.277 4.922 C3 #3 H1 #14 1 5 0 1.098 1.093 0.005 0.008 4.766 C3 #3 H2 #15 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #4 N2 #6 1 40 0 1.475 1.446 0.029 0.277 4.922 C4 #4 H3 #16 1 5 0 1.098 1.093 0.005 0.008 4.766 C4 #4 H4 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 N1 #5 N5 #9 40 46 0 1.353 1.335 0.018 0.103 4.727 N2 #6 N6 #10 40 46 0 1.353 1.335 0.018 0.103 4.727 N3 #7 O1 #11 65 59 0 1.387 1.388 -0.001 0.000 4.756 N4 #8 O1 #11 65 59 0 1.387 1.388 -0.001 0.000 4.756 N5 #9 O2 #12 46 7 0 1.235 1.235 0.000 0.000 9.329 N6 #10 O3 #13 46 7 0 1.235 1.235 0.000 0.000 9.329 TOTAL BOND STRAIN ENERGY = 1.5745 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 64 64 40 0 121.979 123.853 -1.874 0.072 0.928 C2 C1 #1 N4 64 64 65 0 108.829 113.570 -4.741 0.466 0.916 N1 C1 #1 N4 40 64 65 0 129.191 129.125 0.066 0.000 0.958 C1 C2 #2 N2 64 64 40 0 121.981 123.853 -1.872 0.072 0.928 C1 C2 #2 N3 64 64 65 0 108.831 113.570 -4.739 0.466 0.916 N2 C2 #2 N3 40 64 65 0 129.188 129.125 0.063 0.000 0.958 C4 C3 #3 N1 1 1 40 0 111.361 108.678 2.683 0.175 1.130 C4 C3 #3 H1 1 1 5 0 110.034 110.549 -0.515 0.004 0.636 C4 C3 #3 H2 1 1 5 0 108.101 110.549 -2.448 0.085 0.636 N1 C3 #3 H1 40 1 5 0 108.938 109.870 -0.932 0.014 0.719 N1 C3 #3 H2 40 1 5 0 110.899 109.870 1.029 0.017 0.719 H1 C3 #3 H2 5 1 5 0 107.429 108.836 -1.407 0.023 0.516 C3 C4 #4 N2 1 1 40 0 111.356 108.678 2.678 0.174 1.130 C3 C4 #4 H3 1 1 5 0 110.029 110.549 -0.520 0.004 0.636 C3 C4 #4 H4 1 1 5 0 108.101 110.549 -2.448 0.085 0.636 N2 C4 #4 H3 40 1 5 0 108.939 109.870 -0.931 0.014 0.719 N2 C4 #4 H4 40 1 5 0 110.904 109.870 1.034 0.017 0.719 H3 C4 #4 H4 5 1 5 0 107.432 108.836 -1.404 0.023 0.516 C1 N1 #5 C3 64 40 1 0 115.864 115.483 0.381 0.003 1.064 C1 N1 #5 N5 64 40 46 0 117.087 116.345 0.742 0.014 1.189 C3 N1 #5 N5 1 40 46 0 125.194 122.982 2.212 0.108 1.025 C2 N2 #6 C4 64 40 1 0 115.865 115.483 0.382 0.003 1.064 C2 N2 #6 N6 64 40 46 0 117.086 116.345 0.741 0.014 1.189 C4 N2 #6 N6 1 40 46 0 125.194 122.982 2.212 0.108 1.025 C2 N3 #7 O1 64 65 59 0 105.385 103.452 1.933 0.144 1.788 C1 N4 #8 O1 64 65 59 0 105.385 103.452 1.933 0.145 1.788 N1 N5 #9 O2 40 46 7 0 113.434 111.405 2.029 0.147 1.650 N2 N6 #10 O3 40 46 7 0 113.428 111.405 2.023 0.146 1.650 N3 O1 #11 N4 65 59 65 0 111.529 107.683 3.846 0.554 1.754 TOTAL ANGLE STRAIN ENERGY = 3.0966 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 64 64 40 0 121.979 -1.874 0.012 -0.017 0.300 N1 C1 #1 C2 40 64 64 0 121.979 -1.874 0.025 -0.035 0.300 C2 C1 #1 N4 64 64 65 0 108.829 -4.741 0.012 -0.011 0.079 N4 C1 #1 C2 65 64 64 0 108.829 -4.741 0.002 -0.008 0.403 N1 C1 #1 N4 40 64 65 0 129.191 0.066 0.025 0.001 0.300 N4 C1 #1 N1 65 64 40 0 129.191 0.066 0.002 0.000 0.300 C1 C2 #2 N2 64 64 40 0 121.981 -1.872 0.012 -0.017 0.300 N2 C2 #2 C1 40 64 64 0 121.981 -1.872 0.025 -0.035 0.300 C1 C2 #2 N3 64 64 65 0 108.831 -4.739 0.012 -0.011 0.079 N3 C2 #2 C1 65 64 64 0 108.831 -4.739 0.002 -0.008 0.403 N2 C2 #2 N3 40 64 65 0 129.188 0.063 0.025 0.001 0.300 N3 C2 #2 N2 65 64 40 0 129.188 0.063 0.002 0.000 0.300 C4 C3 #3 N1 1 1 40 0 111.361 2.683 0.025 0.051 0.300 N1 C3 #3 C4 40 1 1 0 111.361 2.683 0.029 0.058 0.300 C4 C3 #3 H1 1 1 5 0 110.034 -0.515 0.025 -0.007 0.227 H1 C3 #3 C4 5 1 1 0 110.034 -0.515 0.005 0.000 0.070 C4 C3 #3 H2 1 1 5 0 108.101 -2.448 0.025 -0.035 0.227 H2 C3 #3 C4 5 1 1 0 108.101 -2.448 0.004 -0.002 0.070 N1 C3 #3 H1 40 1 5 0 108.938 -0.932 0.029 -0.023 0.335 H1 C3 #3 N1 5 1 40 0 108.938 -0.932 0.005 0.000 0.023 N1 C3 #3 H2 40 1 5 0 110.899 1.029 0.029 0.025 0.335 H2 C3 #3 N1 5 1 40 0 110.899 1.029 0.004 0.000 0.023 H1 C3 #3 H2 5 1 5 0 107.429 -1.407 0.005 -0.002 0.115 H2 C3 #3 H1 5 1 5 0 107.429 -1.407 0.004 -0.002 0.115 C3 C4 #4 N2 1 1 40 0 111.356 2.678 0.025 0.051 0.300 N2 C4 #4 C3 40 1 1 0 111.356 2.678 0.029 0.058 0.300 C3 C4 #4 H3 1 1 5 0 110.029 -0.520 0.025 -0.007 0.227 H3 C4 #4 C3 5 1 1 0 110.029 -0.520 0.005 0.000 0.070 C3 C4 #4 H4 1 1 5 0 108.101 -2.448 0.025 -0.035 0.227 H4 C4 #4 C3 5 1 1 0 108.101 -2.448 0.004 -0.002 0.070 N2 C4 #4 H3 40 1 5 0 108.939 -0.931 0.029 -0.023 0.335 H3 C4 #4 N2 5 1 40 0 108.939 -0.931 0.005 0.000 0.023 N2 C4 #4 H4 40 1 5 0 110.904 1.034 0.029 0.025 0.335 H4 C4 #4 N2 5 1 40 0 110.904 1.034 0.004 0.000 0.023 H3 C4 #4 H4 5 1 5 0 107.432 -1.404 0.005 -0.002 0.115 H4 C4 #4 H3 5 1 5 0 107.432 -1.404 0.004 -0.001 0.115 C1 N1 #5 C3 64 40 1 0 115.864 0.381 0.025 0.007 0.300 C3 N1 #5 C1 1 40 64 0 115.864 0.381 0.029 0.008 0.300 C1 N1 #5 N5 64 40 46 0 117.087 0.742 0.025 0.014 0.300 N5 N1 #5 C1 46 40 64 0 117.087 0.742 0.018 0.010 0.300 C3 N1 #5 N5 1 40 46 0 125.194 2.212 0.029 0.048 0.300 N5 N1 #5 C3 46 40 1 0 125.194 2.212 0.018 0.030 0.300 C2 N2 #6 C4 64 40 1 0 115.865 0.382 0.025 0.007 0.300 C4 N2 #6 C2 1 40 64 0 115.865 0.382 0.029 0.008 0.300 C2 N2 #6 N6 64 40 46 0 117.086 0.741 0.025 0.014 0.300 N6 N2 #6 C2 46 40 64 0 117.086 0.741 0.018 0.010 0.300 C4 N2 #6 N6 1 40 46 0 125.194 2.212 0.029 0.048 0.300 N6 N2 #6 C4 46 40 1 0 125.194 2.212 0.018 0.030 0.300 C2 N3 #7 O1 64 65 59 0 105.385 1.933 0.002 0.005 0.594 O1 N3 #7 C2 59 65 64 0 105.385 1.933 -0.001 -0.006 1.177 C1 N4 #8 O1 64 65 59 0 105.385 1.933 0.002 0.005 0.594 O1 N4 #8 C1 59 65 64 0 105.385 1.933 -0.001 -0.006 1.177 N1 N5 #9 O2 40 46 7 0 113.434 2.029 0.018 0.027 0.300 O2 N5 #9 N1 7 46 40 0 113.434 2.029 0.000 0.001 0.300 N2 N6 #10 O3 40 46 7 0 113.428 2.023 0.018 0.027 0.300 O3 N6 #10 N2 7 46 40 0 113.428 2.023 0.000 0.001 0.300 N3 O1 #11 N4 65 59 65 0 111.529 3.846 -0.001 -0.003 0.300 N4 O1 #11 N3 65 59 65 0 111.529 3.846 -0.001 -0.003 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2672 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N1 N4 #8 64 64 40 65 0.190 0.000 0.040 C2 C1 N4 N1 #5 64 64 65 40 -0.171 0.000 0.040 N1 C1 N4 C2 #2 40 64 65 64 0.208 0.000 0.040 C1 C2 N2 N3 #7 64 64 40 65 0.193 0.000 0.040 C1 C2 N3 N2 #6 64 64 65 40 -0.173 0.000 0.040 N2 C2 N3 C1 #1 40 64 65 64 0.211 0.000 0.040 C1 N1 C3 N5 #9 64 40 1 46 -13.039 -0.019 -0.005 C1 N1 N5 C3 #3 64 40 46 1 13.181 -0.019 -0.005 C3 N1 N5 C1 #1 1 40 46 64 -14.384 -0.023 -0.005 C2 N2 C4 N6 #10 64 40 1 46 -13.042 -0.019 -0.005 C2 N2 N6 C4 #4 64 40 46 1 13.183 -0.019 -0.005 C4 N2 N6 C2 #2 1 40 46 64 -14.387 -0.023 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1205 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 N2 #6 C4 64 64 40 1 0 13.135 0.186 0.000 3.600 0.000 C1 C2 #2 N2 #6 N6 64 64 40 46 0 178.452 0.003 0.000 3.600 0.000 C1 C2 #2 N3 #7 O1 64 64 65 59 0 -1.635 0.006 0.000 7.000 0.000 C1 N1 #5 C3 #3 C4 64 40 1 1 0 -40.211 0.061 0.000 0.000 0.250 C1 N1 #5 C3 #3 H1 64 40 1 5 0 81.329 0.070 0.000 0.000 0.250 C1 N1 #5 C3 #3 H2 64 40 1 5 0 -160.638 0.059 0.000 0.000 0.250 C1 N1 #5 N5 #9 O2 64 40 46 7 0 -172.917 0.055 0.000 3.600 0.000 C1 N4 #8 O1 #11 N3 64 65 59 65 0 0.657 0.001 0.000 7.000 0.000 C2 C1 #1 N1 #5 C3 64 64 40 1 0 13.131 0.186 0.000 3.600 0.000 C2 C1 #1 N1 #5 N5 64 64 40 46 0 178.452 0.003 0.000 3.600 0.000 C2 C1 #1 N4 #8 O1 64 64 65 59 0 -1.638 0.006 0.000 7.000 0.000 C2 N2 #6 C4 #4 C3 64 40 1 1 0 -40.212 0.061 0.000 0.000 0.250 C2 N2 #6 C4 #4 H3 64 40 1 5 0 81.319 0.070 0.000 0.000 0.250 C2 N2 #6 C4 #4 H4 64 40 1 5 0 -160.640 0.059 0.000 0.000 0.250 C2 N2 #6 N6 #10 O3 64 40 46 7 0 -172.911 0.055 0.000 3.600 0.000 C2 N3 #7 O1 #11 N4 64 65 59 65 0 0.653 0.001 0.000 7.000 0.000 C3 C4 #4 N2 #6 N6 1 1 40 46 0 155.818 0.088 0.000 0.000 0.250 C3 N1 #5 C1 #1 N4 1 40 64 65 0 -167.115 0.179 0.000 3.600 0.000 C3 N1 #5 N5 #9 O2 1 40 46 7 0 -9.119 0.090 0.000 3.600 0.000 C4 C3 #3 N1 #5 N5 1 1 40 46 0 155.815 0.088 0.000 0.000 0.250 C4 N2 #6 C2 #2 N3 1 40 64 65 0 -167.114 0.179 0.000 3.600 0.000 C4 N2 #6 N6 #10 O3 1 40 46 7 0 -9.117 0.090 0.000 3.600 0.000 N1 C1 #1 C2 #2 N2 40 64 64 40 0 1.735 0.006 0.000 7.000 0.000 N1 C1 #1 C2 #2 N3 40 64 64 65 0 -178.061 0.008 0.000 7.000 0.000 N1 C1 #1 N4 #8 O1 40 64 65 59 0 178.583 0.004 0.000 7.000 0.000 N1 C3 #3 C4 #4 N2 40 1 1 40 0 53.691 0.008 0.000 0.000 0.300 N1 C3 #3 C4 #4 H3 40 1 1 5 0 -67.204 0.011 0.000 0.000 0.300 N1 C3 #3 C4 #4 H4 40 1 1 5 0 175.755 0.004 0.000 0.000 0.300 N2 C2 #2 C1 #1 N4 40 64 64 65 0 -178.064 0.008 0.000 7.000 0.000 N2 C2 #2 N3 #7 O1 40 64 65 59 0 178.588 0.004 0.000 7.000 0.000 N2 C4 #4 C3 #3 H1 40 1 1 5 0 -67.210 0.011 0.000 0.000 0.300 N2 C4 #4 C3 #3 H2 40 1 1 5 0 175.751 0.004 0.000 0.000 0.300 N3 C2 #2 C1 #1 N4 65 64 64 65 0 2.140 0.010 0.000 7.000 0.000 N3 C2 #2 N2 #6 N6 65 64 40 46 0 -1.796 0.004 0.000 3.600 0.000 N4 C1 #1 N1 #5 N5 65 64 40 46 0 -1.794 0.004 0.000 3.600 0.000 N5 N1 #5 C3 #3 H1 46 40 1 5 0 -82.645 0.078 0.000 0.000 0.250 N5 N1 #5 C3 #3 H2 46 40 1 5 0 35.388 0.090 0.000 0.000 0.250 N6 N2 #6 C4 #4 H3 46 40 1 5 0 -82.651 0.078 0.000 0.000 0.250 N6 N2 #6 C4 #4 H4 46 40 1 5 0 35.390 0.090 0.000 0.000 0.250 H1 C3 #3 C4 #4 H3 5 1 1 5 0 171.895 -0.012 0.284 -1.386 0.314 H1 C3 #3 C4 #4 H4 5 1 1 5 0 54.854 -0.697 0.284 -1.386 0.314 H2 C3 #3 C4 #4 H3 5 1 1 5 0 54.856 -0.697 0.284 -1.386 0.314 H2 C3 #3 C4 #4 H4 5 1 1 5 0 -62.185 -0.875 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -0.2665 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 8.420 18.048 36.603 -18.555 -9.918 0.290 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #3 C2 #2 2.794 2.930 4.449 -1.519 12.018 4.075 0.067 C4 #4 C1 #1 2.794 2.929 4.448 -1.519 12.018 4.075 0.067 N2 #6 N1 #5 2.887 1.285 2.278 -0.993 6.989 3.890 0.072 N3 #7 C3 #3 4.103 -0.065 0.038 -0.102 -12.090 3.914 0.070 N3 #7 C4 #4 3.703 -0.060 0.141 -0.200 -10.034 3.914 0.070 N3 #7 N1 #5 3.553 -0.036 0.225 -0.261 8.132 3.890 0.072 N4 #8 C3 #3 3.703 -0.060 0.141 -0.200 -10.034 3.914 0.070 N4 #8 C4 #4 4.104 -0.065 0.038 -0.102 -12.090 3.914 0.070 N4 #8 N2 #6 3.553 -0.036 0.225 -0.261 8.132 3.890 0.072 N5 #9 C2 #2 3.660 0.026 0.354 -0.328 -0.080 4.174 0.070 N5 #9 C4 #4 3.749 -0.046 0.184 -0.230 -0.077 4.053 0.069 N5 #9 N2 #6 4.237 -0.065 0.037 -0.102 0.071 4.032 0.071 N5 #9 N3 #7 4.568 -0.048 0.014 -0.062 0.094 4.032 0.071 N5 #9 N4 #8 2.841 2.323 3.678 -1.355 0.113 4.032 0.071 N6 #10 C1 #1 3.661 0.026 0.354 -0.328 -0.080 4.174 0.070 N6 #10 C3 #3 3.749 -0.046 0.184 -0.230 -0.077 4.053 0.069 N6 #10 N1 #5 4.237 -0.065 0.037 -0.102 0.071 4.032 0.071 N6 #10 N3 #7 2.841 2.323 3.679 -1.355 0.113 4.032 0.071 N6 #10 N4 #8 4.568 -0.048 0.014 -0.062 0.094 4.032 0.071 O1 #11 N1 #5 3.521 -0.061 0.138 -0.199 -4.841 3.717 0.070 O1 #11 N2 #6 3.521 -0.061 0.138 -0.199 -4.841 3.717 0.070 O1 #11 N5 #9 4.169 -0.055 0.026 -0.081 -0.061 3.889 0.064 O1 #11 N6 #10 4.169 -0.055 0.026 -0.081 -0.061 3.889 0.064 O2 #12 C1 #1 3.412 0.035 0.333 -0.298 -4.327 3.916 0.061 O2 #12 C3 #3 2.701 1.689 2.792 -1.103 -5.406 3.747 0.067 O2 #12 C4 #4 4.106 -0.053 0.020 -0.073 -4.772 3.747 0.067 O2 #12 N4 #8 4.066 -0.056 0.022 -0.078 5.348 3.717 0.070 O3 #13 C2 #2 3.412 0.035 0.333 -0.298 -4.327 3.916 0.061 O3 #13 C3 #3 4.106 -0.053 0.020 -0.073 -4.772 3.747 0.067 O3 #13 C4 #4 2.701 1.689 2.793 -1.104 -5.406 3.747 0.067 O3 #13 N3 #7 4.066 -0.056 0.022 -0.078 5.348 3.717 0.070 H1 #14 C1 #1 2.852 0.370 0.681 -0.311 0.000 3.793 0.025 H1 #14 C2 #2 3.126 0.083 0.256 -0.173 0.000 3.793 0.025 H1 #14 N2 #6 2.799 0.238 0.522 -0.284 0.000 3.563 0.030 H1 #14 N5 #9 2.970 0.193 0.434 -0.241 0.000 3.763 0.026 H1 #14 N6 #10 3.936 -0.024 0.015 -0.039 0.000 3.763 0.026 H1 #14 O2 #12 3.075 -0.029 0.082 -0.110 0.000 3.280 0.036 H2 #15 C1 #1 3.325 0.009 0.125 -0.116 0.000 3.793 0.025 H2 #15 C2 #2 3.818 -0.024 0.023 -0.047 0.000 3.793 0.025 H2 #15 N2 #6 3.412 -0.027 0.051 -0.079 0.000 3.563 0.030 H2 #15 N5 #9 2.725 0.626 1.045 -0.419 0.000 3.763 0.026 H2 #15 O2 #12 2.442 0.621 1.110 -0.489 0.000 3.280 0.036 H3 #16 C1 #1 3.126 0.083 0.256 -0.173 0.000 3.793 0.025 H3 #16 C2 #2 2.852 0.370 0.681 -0.311 0.000 3.793 0.025 H3 #16 N1 #5 2.799 0.238 0.522 -0.284 0.000 3.563 0.030 H3 #16 N5 #9 3.936 -0.024 0.015 -0.039 0.000 3.763 0.026 H3 #16 N6 #10 2.970 0.193 0.434 -0.241 0.000 3.763 0.026 H3 #16 O3 #13 3.075 -0.029 0.082 -0.110 0.000 3.280 0.036 H3 #16 H1 #14 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H3 #16 H2 #15 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H4 #17 C1 #1 3.818 -0.024 0.023 -0.047 0.000 3.793 0.025 H4 #17 C2 #2 3.325 0.009 0.125 -0.116 0.000 3.793 0.025 H4 #17 N1 #5 3.412 -0.027 0.051 -0.079 0.000 3.563 0.030 H4 #17 N6 #10 2.725 0.626 1.044 -0.419 0.000 3.763 0.026 H4 #17 O3 #13 2.442 0.621 1.110 -0.489 0.000 3.280 0.036 H4 #17 H1 #14 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H4 #17 H2 #15 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: EXO,ENDO,ENDO-9,9,10,11,12-PENTABROMO-TRICYCLO (6.2.2.0-2,7 981051421 New Structure Name/Conformational Index: TAFXIH RING 1 HAS 3 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 CR C6 #6 CR C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB BR1 #13 BR BR2 #14 BR BR3 #15 BR BR4 #16 BR BR5 #17 BR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 1 C6 #6 1 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 BR1 #13 13 BR2 #14 13 BR3 #15 13 BR4 #16 13 BR5 #17 13 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 BR1 #13 0.000 BR2 #14 0.000 BR3 #15 0.000 BR4 #16 0.000 BR5 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.460 C2 #2 0.143 C3 #3 0.230 C4 #4 0.143 C5 #5 0.230 C6 #6 0.230 C7 #7 -0.143 C8 #8 -0.150 C9 #9 -0.143 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150 BR1 #13 -0.230 BR2 #14 -0.230 BR3 #15 -0.230 BR4 #16 -0.230 BR5 #17 -0.230 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.150 H7 #24 0.150 H8 #25 0.150 H9 #26 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 80.02715 Bond Stretching 7.03132 Angle Bending 15.87204 Out-of-Plane Bending 0.00347 Stretch-Bend 1.29902 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 8.03775 Total Torsion 8.03775 Nonbonded vdW Repulsion 102.80610 vdW Attraction -58.25230 Net vdW 44.55380 Electrostatic 3.22974 RMS gradient = 2.43E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 1 0 1.568 1.508 0.060 0.993 4.258 C1 #1 C3 #3 1 1 0 1.558 1.508 0.050 0.706 4.258 C1 #1 BR1 #13 1 13 0 2.002 1.949 0.053 0.459 2.529 C1 #1 BR4 #16 1 13 0 1.979 1.949 0.030 0.152 2.529 C2 #2 C5 #5 1 1 0 1.562 1.508 0.054 0.807 4.258 C2 #2 C9 #9 1 37 0 1.528 1.486 0.042 0.578 4.957 C2 #2 H1 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #3 C4 #4 1 1 0 1.556 1.508 0.048 0.643 4.258 C3 #3 BR5 #17 1 13 0 1.954 1.949 0.005 0.005 2.529 C3 #3 H2 #19 1 5 0 1.099 1.093 0.006 0.010 4.766 C4 #4 C6 #6 1 1 0 1.553 1.508 0.045 0.556 4.258 C4 #4 C7 #7 1 37 0 1.520 1.486 0.034 0.382 4.957 C4 #4 H3 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C5 #5 C6 #6 1 1 0 1.547 1.508 0.039 0.435 4.258 C5 #5 BR2 #14 1 13 0 1.962 1.949 0.013 0.029 2.529 C5 #5 H4 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #6 BR3 #15 1 13 0 1.952 1.949 0.003 0.002 2.529 C6 #6 H5 #22 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #7 C8 #8 37 37 0 1.388 1.374 0.014 0.077 5.573 C7 #7 C9 #9 37 37 0 1.408 1.374 0.034 0.446 5.573 C8 #8 C11 #11 37 37 0 1.395 1.374 0.021 0.177 5.573 C8 #8 H6 #23 37 5 0 1.086 1.084 0.002 0.002 5.306 C9 #9 C10 #10 37 37 0 1.389 1.374 0.015 0.086 5.573 C10 #10 C12 #12 37 37 0 1.395 1.374 0.021 0.174 5.573 C10 #10 H7 #24 37 5 0 1.086 1.084 0.002 0.002 5.306 C11 #11 C12 #12 37 37 0 1.401 1.374 0.027 0.287 5.573 C11 #11 H8 #25 37 5 0 1.088 1.084 0.004 0.005 5.306 C12 #12 H9 #26 37 5 0 1.088 1.084 0.004 0.005 5.306 TOTAL BOND STRAIN ENERGY = 7.0313 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 1 1 1 0 109.677 109.608 0.069 0.000 0.851 C2 C1 #1 BR1 1 1 13 0 108.471 106.820 1.651 0.064 1.078 C2 C1 #1 BR4 1 1 13 0 108.350 106.820 1.530 0.055 1.078 C3 C1 #1 BR1 1 1 13 0 108.409 106.820 1.589 0.059 1.078 C3 C1 #1 BR4 1 1 13 0 116.128 106.820 9.308 1.915 1.078 BR1 C1 #1 BR4 13 1 13 0 105.518 111.645 -6.127 0.938 1.093 C1 C2 #2 C5 1 1 1 0 109.076 109.608 -0.532 0.005 0.851 C1 C2 #2 C9 1 1 37 0 107.364 108.617 -1.253 0.026 0.756 C1 C2 #2 H1 1 1 5 0 112.153 110.549 1.604 0.035 0.636 C5 C2 #2 C9 1 1 37 0 105.354 108.617 -3.263 0.181 0.756 C5 C2 #2 H1 1 1 5 0 111.586 110.549 1.037 0.015 0.636 C9 C2 #2 H1 37 1 5 0 110.998 109.491 1.507 0.031 0.627 C1 C3 #3 C4 1 1 1 0 110.411 109.608 0.803 0.012 0.851 C1 C3 #3 BR5 1 1 13 0 117.483 106.820 10.663 2.487 1.078 C1 C3 #3 H2 1 1 5 0 110.318 110.549 -0.231 0.001 0.636 C4 C3 #3 BR5 1 1 13 0 109.526 106.820 2.706 0.170 1.078 C4 C3 #3 H2 1 1 5 0 107.349 110.549 -3.200 0.146 0.636 BR5 C3 #3 H2 13 1 5 0 100.996 106.049 -5.053 0.355 0.613 C3 C4 #4 C6 1 1 1 0 110.038 109.608 0.430 0.003 0.851 C3 C4 #4 C7 1 1 37 0 104.282 108.617 -4.335 0.321 0.756 C3 C4 #4 H3 1 1 5 0 111.396 110.549 0.847 0.010 0.636 C6 C4 #4 C7 1 1 37 0 107.679 108.617 -0.938 0.015 0.756 C6 C4 #4 H3 1 1 5 0 112.247 110.549 1.698 0.040 0.636 C7 C4 #4 H3 37 1 5 0 110.844 109.491 1.353 0.025 0.627 C2 C5 #5 C6 1 1 1 0 109.898 109.608 0.290 0.002 0.851 C2 C5 #5 BR2 1 1 13 0 109.444 106.820 2.624 0.160 1.078 C2 C5 #5 H4 1 1 5 0 110.590 110.549 0.041 0.000 0.636 C6 C5 #5 BR2 1 1 13 0 117.623 106.820 10.803 2.550 1.078 C6 C5 #5 H4 1 1 5 0 108.338 110.549 -2.211 0.069 0.636 BR2 C5 #5 H4 13 1 5 0 100.518 106.049 -5.531 0.427 0.613 C4 C6 #6 C5 1 1 1 0 110.929 109.608 1.321 0.032 0.851 C4 C6 #6 BR3 1 1 13 0 109.619 106.820 2.799 0.182 1.078 C4 C6 #6 H5 1 1 5 0 108.711 110.549 -1.838 0.048 0.636 C5 C6 #6 BR3 1 1 13 0 117.454 106.820 10.634 2.474 1.078 C5 C6 #6 H5 1 1 5 0 107.893 110.549 -2.656 0.100 0.636 BR3 C6 #6 H5 13 1 5 0 101.552 106.049 -4.497 0.280 0.613 C4 C7 #7 C8 1 37 37 0 125.547 120.419 5.128 0.446 0.803 C4 C7 #7 C9 1 37 37 0 113.774 120.419 -6.645 0.813 0.803 C8 C7 #7 C9 37 37 37 0 120.671 119.977 0.694 0.007 0.669 C7 C8 #8 C11 37 37 37 0 118.677 119.977 -1.300 0.025 0.669 C7 C8 #8 H6 37 37 5 0 121.303 120.571 0.732 0.007 0.563 C11 C8 #8 H6 37 37 5 0 120.020 120.571 -0.551 0.004 0.563 C2 C9 #9 C7 1 37 37 0 113.823 120.419 -6.596 0.801 0.803 C2 C9 #9 C10 1 37 37 0 125.516 120.419 5.097 0.441 0.803 C7 C9 #9 C10 37 37 37 0 120.657 119.977 0.680 0.007 0.669 C9 C10 #10 C12 37 37 37 0 118.671 119.977 -1.306 0.025 0.669 C9 C10 #10 H7 37 37 5 0 121.293 120.571 0.722 0.006 0.563 C12 C10 #10 H7 37 37 5 0 120.035 120.571 -0.536 0.004 0.563 C8 C11 #11 C12 37 37 37 0 120.672 119.977 0.695 0.007 0.669 C8 C11 #11 H8 37 37 5 0 119.772 120.571 -0.799 0.008 0.563 C12 C11 #11 H8 37 37 5 0 119.555 120.571 -1.016 0.013 0.563 C10 C12 #12 C11 37 37 37 0 120.653 119.977 0.676 0.007 0.669 C10 C12 #12 H9 37 37 5 0 119.756 120.571 -0.815 0.008 0.563 C11 C12 #12 H9 37 37 5 0 119.591 120.571 -0.980 0.012 0.563 TOTAL ANGLE STRAIN ENERGY = 15.8720 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 1 1 1 0 109.677 0.069 0.060 0.002 0.206 C3 C1 #1 C2 1 1 1 0 109.677 0.069 0.050 0.002 0.206 C2 C1 #1 BR1 1 1 13 0 108.471 1.651 0.060 0.075 0.300 BR1 C1 #1 C2 13 1 1 0 108.471 1.651 0.053 0.110 0.500 C2 C1 #1 BR4 1 1 13 0 108.350 1.530 0.060 0.070 0.300 BR4 C1 #1 C2 13 1 1 0 108.350 1.530 0.030 0.057 0.500 C3 C1 #1 BR1 1 1 13 0 108.409 1.589 0.050 0.060 0.300 BR1 C1 #1 C3 13 1 1 0 108.409 1.589 0.053 0.106 0.500 C3 C1 #1 BR4 1 1 13 0 116.128 9.308 0.050 0.354 0.300 BR4 C1 #1 C3 13 1 1 0 116.128 9.308 0.030 0.348 0.500 BR1 C1 #1 BR4 13 1 13 0 105.518 -6.127 0.053 -0.407 0.500 BR4 C1 #1 BR1 13 1 13 0 105.518 -6.127 0.030 -0.229 0.500 C1 C2 #2 C5 1 1 1 0 109.076 -0.532 0.060 -0.017 0.206 C5 C2 #2 C1 1 1 1 0 109.076 -0.532 0.054 -0.015 0.206 C1 C2 #2 C9 1 1 37 0 107.364 -1.253 0.060 -0.029 0.152 C9 C2 #2 C1 37 1 1 0 107.364 -1.253 0.042 -0.034 0.260 C1 C2 #2 H1 1 1 5 0 112.153 1.604 0.060 0.055 0.227 H1 C2 #2 C1 5 1 1 0 112.153 1.604 0.004 0.001 0.070 C5 C2 #2 C9 1 1 37 0 105.354 -3.263 0.054 -0.067 0.152 C9 C2 #2 C5 37 1 1 0 105.354 -3.263 0.042 -0.089 0.260 C5 C2 #2 H1 1 1 5 0 111.586 1.037 0.054 0.032 0.227 H1 C2 #2 C5 5 1 1 0 111.586 1.037 0.004 0.001 0.070 C9 C2 #2 H1 37 1 5 0 110.998 1.507 0.042 0.046 0.287 H1 C2 #2 C9 5 1 37 0 110.998 1.507 0.004 0.001 0.074 C1 C3 #3 C4 1 1 1 0 110.411 0.803 0.050 0.021 0.206 C4 C3 #3 C1 1 1 1 0 110.411 0.803 0.048 0.020 0.206 C1 C3 #3 BR5 1 1 13 0 117.483 10.663 0.050 0.406 0.300 BR5 C3 #3 C1 13 1 1 0 117.483 10.663 0.005 0.071 0.500 C1 C3 #3 H2 1 1 5 0 110.318 -0.231 0.050 -0.007 0.227 H2 C3 #3 C1 5 1 1 0 110.318 -0.231 0.006 0.000 0.070 C4 C3 #3 BR5 1 1 13 0 109.526 2.706 0.048 0.098 0.300 BR5 C3 #3 C4 13 1 1 0 109.526 2.706 0.005 0.018 0.500 C4 C3 #3 H2 1 1 5 0 107.349 -3.200 0.048 -0.088 0.227 H2 C3 #3 C4 5 1 1 0 107.349 -3.200 0.006 -0.003 0.070 BR5 C3 #3 H2 13 1 5 0 100.996 -5.053 0.005 -0.024 0.350 H2 C3 #3 BR5 5 1 13 0 100.996 -5.053 0.006 -0.004 0.050 C3 C4 #4 C6 1 1 1 0 110.038 0.430 0.048 0.011 0.206 C6 C4 #4 C3 1 1 1 0 110.038 0.430 0.045 0.010 0.206 C3 C4 #4 C7 1 1 37 0 104.282 -4.335 0.048 -0.080 0.152 C7 C4 #4 C3 37 1 1 0 104.282 -4.335 0.034 -0.096 0.260 C3 C4 #4 H3 1 1 5 0 111.396 0.847 0.048 0.023 0.227 H3 C4 #4 C3 5 1 1 0 111.396 0.847 0.003 0.001 0.070 C6 C4 #4 C7 1 1 37 0 107.679 -0.938 0.045 -0.016 0.152 C7 C4 #4 C6 37 1 1 0 107.679 -0.938 0.034 -0.021 0.260 C6 C4 #4 H3 1 1 5 0 112.247 1.698 0.045 0.043 0.227 H3 C4 #4 C6 5 1 1 0 112.247 1.698 0.003 0.001 0.070 C7 C4 #4 H3 37 1 5 0 110.844 1.353 0.034 0.033 0.287 H3 C4 #4 C7 5 1 37 0 110.844 1.353 0.003 0.001 0.074 C2 C5 #5 C6 1 1 1 0 109.898 0.290 0.054 0.008 0.206 C6 C5 #5 C2 1 1 1 0 109.898 0.290 0.039 0.006 0.206 C2 C5 #5 BR2 1 1 13 0 109.444 2.624 0.054 0.107 0.300 BR2 C5 #5 C2 13 1 1 0 109.444 2.624 0.013 0.042 0.500 C2 C5 #5 H4 1 1 5 0 110.590 0.041 0.054 0.001 0.227 H4 C5 #5 C2 5 1 1 0 110.590 0.041 0.001 0.000 0.070 C6 C5 #5 BR2 1 1 13 0 117.623 10.803 0.039 0.319 0.300 BR2 C5 #5 C6 13 1 1 0 117.623 10.803 0.013 0.175 0.500 C6 C5 #5 H4 1 1 5 0 108.338 -2.211 0.039 -0.049 0.227 H4 C5 #5 C6 5 1 1 0 108.338 -2.211 0.001 -0.001 0.070 BR2 C5 #5 H4 13 1 5 0 100.518 -5.531 0.013 -0.063 0.350 H4 C5 #5 BR2 5 1 13 0 100.518 -5.531 0.001 -0.001 0.050 C4 C6 #6 C5 1 1 1 0 110.929 1.321 0.045 0.030 0.206 C5 C6 #6 C4 1 1 1 0 110.929 1.321 0.039 0.027 0.206 C4 C6 #6 BR3 1 1 13 0 109.619 2.799 0.045 0.094 0.300 BR3 C6 #6 C4 13 1 1 0 109.619 2.799 0.003 0.010 0.500 C4 C6 #6 H5 1 1 5 0 108.711 -1.838 0.045 -0.047 0.227 H5 C6 #6 C4 5 1 1 0 108.711 -1.838 0.003 -0.001 0.070 C5 C6 #6 BR3 1 1 13 0 117.454 10.634 0.039 0.314 0.300 BR3 C6 #6 C5 13 1 1 0 117.454 10.634 0.003 0.039 0.500 C5 C6 #6 H5 1 1 5 0 107.893 -2.656 0.039 -0.059 0.227 H5 C6 #6 C5 5 1 1 0 107.893 -2.656 0.003 -0.002 0.070 BR3 C6 #6 H5 13 1 5 0 101.552 -4.497 0.003 -0.011 0.350 H5 C6 #6 BR3 5 1 13 0 101.552 -4.497 0.003 -0.002 0.050 C4 C7 #7 C8 1 37 37 0 125.547 5.128 0.034 0.211 0.485 C8 C7 #7 C4 37 37 1 0 125.547 5.128 0.014 0.056 0.311 C4 C7 #7 C9 1 37 37 0 113.774 -6.645 0.034 -0.274 0.485 C9 C7 #7 C4 37 37 1 0 113.774 -6.645 0.034 -0.179 0.311 C8 C7 #7 C9 37 37 37 0 120.671 0.694 0.014 -0.010 -0.411 C9 C7 #7 C8 37 37 37 0 120.671 0.694 0.034 -0.025 -0.411 C7 C8 #8 C11 37 37 37 0 118.677 -1.300 0.014 0.019 -0.411 C11 C8 #8 C7 37 37 37 0 118.677 -1.300 0.021 0.029 -0.411 C7 C8 #8 H6 37 37 5 0 121.303 0.732 0.014 0.006 0.250 H6 C8 #8 C7 5 37 37 0 121.303 0.732 0.002 0.001 0.279 C11 C8 #8 H6 37 37 5 0 120.020 -0.551 0.021 -0.007 0.250 H6 C8 #8 C11 5 37 37 0 120.020 -0.551 0.002 -0.001 0.279 C2 C9 #9 C7 1 37 37 0 113.823 -6.596 0.042 -0.337 0.485 C7 C9 #9 C2 37 37 1 0 113.823 -6.596 0.034 -0.178 0.311 C2 C9 #9 C10 1 37 37 0 125.516 5.097 0.042 0.261 0.485 C10 C9 #9 C2 37 37 1 0 125.516 5.097 0.015 0.059 0.311 C7 C9 #9 C10 37 37 37 0 120.657 0.680 0.034 -0.024 -0.411 C10 C9 #9 C7 37 37 37 0 120.657 0.680 0.015 -0.010 -0.411 C9 C10 #10 C12 37 37 37 0 118.671 -1.306 0.015 0.020 -0.411 C12 C10 #10 C9 37 37 37 0 118.671 -1.306 0.021 0.029 -0.411 C9 C10 #10 H7 37 37 5 0 121.293 0.722 0.015 0.007 0.250 H7 C10 #10 C9 5 37 37 0 121.293 0.722 0.002 0.001 0.279 C12 C10 #10 H7 37 37 5 0 120.035 -0.536 0.021 -0.007 0.250 H7 C10 #10 C12 5 37 37 0 120.035 -0.536 0.002 -0.001 0.279 C8 C11 #11 C12 37 37 37 0 120.672 0.695 0.021 -0.015 -0.411 C12 C11 #11 C8 37 37 37 0 120.672 0.695 0.027 -0.020 -0.411 C8 C11 #11 H8 37 37 5 0 119.772 -0.799 0.021 -0.011 0.250 H8 C11 #11 C8 5 37 37 0 119.772 -0.799 0.004 -0.002 0.279 C12 C11 #11 H8 37 37 5 0 119.555 -1.016 0.027 -0.018 0.250 H8 C11 #11 C12 5 37 37 0 119.555 -1.016 0.004 -0.003 0.279 C10 C12 #12 C11 37 37 37 0 120.653 0.676 0.021 -0.015 -0.411 C11 C12 #12 C10 37 37 37 0 120.653 0.676 0.027 -0.019 -0.411 C10 C12 #12 H9 37 37 5 0 119.756 -0.815 0.021 -0.011 0.250 H9 C12 #12 C10 5 37 37 0 119.756 -0.815 0.004 -0.002 0.279 C11 C12 #12 H9 37 37 5 0 119.591 -0.980 0.027 -0.017 0.250 H9 C12 #12 C11 5 37 37 0 119.591 -0.980 0.004 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 1.2990 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 C7 C8 C9 #9 1 37 37 37 0.956 0.001 0.040 C4 C7 C9 C8 #8 1 37 37 37 -0.850 0.001 0.040 C8 C7 C9 C4 #4 37 37 37 1 0.904 0.001 0.040 C7 C8 C11 H6 #23 37 37 37 5 0.201 0.000 0.015 C7 C8 H6 C11 #11 37 37 5 37 -0.206 0.000 0.015 C11 C8 H6 C7 #7 37 37 5 37 0.204 0.000 0.015 C2 C9 C7 C10 #10 1 37 37 37 -0.593 0.000 0.040 C2 C9 C10 C7 #7 1 37 37 37 0.666 0.000 0.040 C7 C9 C10 C2 #2 37 37 37 1 -0.630 0.000 0.040 C9 C10 C12 H7 #24 37 37 37 5 -0.352 0.000 0.015 C9 C10 H7 C12 #12 37 37 5 37 0.361 0.000 0.015 C12 C10 H7 C9 #9 37 37 5 37 -0.356 0.000 0.015 C8 C11 C12 H8 #25 37 37 37 5 0.152 0.000 0.015 C8 C11 H8 C12 #12 37 37 5 37 -0.151 0.000 0.015 C12 C11 H8 C8 #8 37 37 5 37 0.151 0.000 0.015 C10 C12 C11 H9 #26 37 37 37 5 -0.293 0.000 0.015 C10 C12 H9 C11 #11 37 37 5 37 0.290 0.000 0.015 C11 C12 H9 C10 #10 37 37 5 37 -0.290 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0035 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C5 #5 C6 1 1 1 1 0 -54.699 0.541 0.103 0.681 0.332 C1 C2 #2 C5 #5 BR2 1 1 1 13 0 174.707 0.006 0.000 0.000 0.300 C1 C2 #2 C5 #5 H4 1 1 1 5 0 64.866 -0.057 0.639 -0.630 0.264 C1 C2 #2 C9 #9 C7 1 1 37 37 0 58.417 0.326 0.000 0.449 0.000 C1 C2 #2 C9 #9 C10 1 1 37 37 0 -122.311 0.321 0.000 0.449 0.000 C1 C3 #3 C4 #4 C6 1 1 1 1 0 -52.434 0.524 0.103 0.681 0.332 C1 C3 #3 C4 #4 C7 1 1 1 37 0 62.806 0.002 0.000 0.000 0.300 C1 C3 #3 C4 #4 H3 1 1 1 5 0 -177.584 0.000 0.639 -0.630 0.264 C2 C1 #1 C3 #3 C4 1 1 1 1 0 -8.682 0.433 0.103 0.681 0.332 C2 C1 #1 C3 #3 BR5 1 1 1 13 0 -135.235 0.255 0.000 0.000 0.300 C2 C1 #1 C3 #3 H2 1 1 1 5 0 109.811 -0.101 0.639 -0.630 0.264 C2 C5 #5 C6 #6 C4 1 1 1 1 0 -6.523 0.434 0.103 0.681 0.332 C2 C5 #5 C6 #6 BR3 1 1 1 13 0 -133.667 0.263 0.000 0.000 0.300 C2 C5 #5 C6 #6 H5 1 1 1 5 0 112.449 -0.087 0.639 -0.630 0.264 C2 C9 #9 C7 #7 C4 1 37 37 1 0 -1.703 0.006 0.000 7.000 0.000 C2 C9 #9 C7 #7 C8 1 37 37 37 0 179.285 0.001 0.000 7.000 0.000 C2 C9 #9 C10 #10 C12 1 37 37 37 0 -179.232 0.001 0.000 7.000 0.000 C2 C9 #9 C10 #10 H7 1 37 37 5 0 0.356 0.000 0.000 7.000 0.000 C3 C1 #1 C2 #2 C5 1 1 1 1 0 63.565 0.623 0.103 0.681 0.332 C3 C1 #1 C2 #2 C9 1 1 1 37 0 -50.117 0.020 0.000 0.000 0.300 C3 C1 #1 C2 #2 H1 1 1 1 5 0 -172.304 0.002 0.639 -0.630 0.264 C3 C4 #4 C6 #6 C5 1 1 1 1 0 61.704 0.605 0.103 0.681 0.332 C3 C4 #4 C6 #6 BR3 1 1 1 13 0 -166.969 0.034 0.000 0.000 0.300 C3 C4 #4 C6 #6 H5 1 1 1 5 0 -56.774 0.056 0.639 -0.630 0.264 C3 C4 #4 C7 #7 C8 1 1 37 37 0 120.086 0.336 0.000 0.449 0.000 C3 C4 #4 C7 #7 C9 1 1 37 37 0 -58.869 0.329 0.000 0.449 0.000 C4 C3 #3 C1 #1 BR1 1 1 1 13 0 -126.954 0.290 0.000 0.000 0.300 C4 C3 #3 C1 #1 BR4 1 1 1 13 0 114.535 0.294 0.000 0.000 0.300 C4 C6 #6 C5 #5 BR2 1 1 1 13 0 119.561 0.300 0.000 0.000 0.300 C4 C6 #6 C5 #5 H4 1 1 1 5 0 -127.453 -0.018 0.639 -0.630 0.264 C4 C7 #7 C8 #8 C11 1 37 37 37 0 -178.903 0.003 0.000 7.000 0.000 C4 C7 #7 C8 #8 H6 1 37 37 5 0 1.333 0.004 0.000 7.000 0.000 C4 C7 #7 C9 #9 C10 1 37 37 37 0 178.986 0.002 0.000 7.000 0.000 C5 C2 #2 C1 #1 BR1 1 1 1 13 0 -178.202 0.001 0.000 0.000 0.300 C5 C2 #2 C1 #1 BR4 1 1 1 13 0 -64.123 0.003 0.000 0.000 0.300 C5 C2 #2 C9 #9 C7 1 1 37 37 0 -57.748 0.321 0.000 0.449 0.000 C5 C2 #2 C9 #9 C10 1 1 37 37 0 121.524 0.326 0.000 0.449 0.000 C5 C6 #6 C4 #4 C7 1 1 1 37 0 -51.366 0.015 0.000 0.000 0.300 C5 C6 #6 C4 #4 H3 1 1 1 5 0 -173.634 0.001 0.639 -0.630 0.264 C6 C4 #4 C3 #3 BR5 1 1 1 13 0 78.442 0.065 0.000 0.000 0.300 C6 C4 #4 C3 #3 H2 1 1 1 5 0 -172.726 0.002 0.639 -0.630 0.264 C6 C4 #4 C7 #7 C8 1 1 37 37 0 -123.026 0.316 0.000 0.449 0.000 C6 C4 #4 C7 #7 C9 1 1 37 37 0 58.018 0.323 0.000 0.449 0.000 C6 C5 #5 C2 #2 C9 1 1 1 37 0 60.288 0.000 0.000 0.000 0.300 C6 C5 #5 C2 #2 H1 1 1 1 5 0 -179.164 0.000 0.639 -0.630 0.264 C7 C4 #4 C3 #3 BR5 37 1 1 13 0 -166.318 0.037 0.000 0.000 0.300 C7 C4 #4 C3 #3 H2 37 1 1 5 0 -57.486 0.002 0.000 0.000 0.389 C7 C4 #4 C6 #6 BR3 37 1 1 13 0 79.961 0.075 0.000 0.000 0.300 C7 C4 #4 C6 #6 H5 37 1 1 5 0 -169.844 0.027 0.000 0.000 0.389 C7 C8 #8 C11 #11 C12 37 37 37 37 0 0.087 0.000 0.000 7.000 0.000 C7 C8 #8 C11 #11 H8 37 37 37 5 0 -179.737 0.000 0.000 7.000 0.000 C7 C9 #9 C2 #2 H1 37 37 1 5 0 -178.681 0.000 0.000 -0.420 0.391 C7 C9 #9 C10 #10 C12 37 37 37 37 0 -0.007 0.000 0.000 7.000 0.000 C7 C9 #9 C10 #10 H7 37 37 37 5 0 179.582 0.000 0.000 7.000 0.000 C8 C7 #7 C4 #4 H3 37 37 1 5 0 0.105 0.391 0.000 -0.420 0.391 C8 C7 #7 C9 #9 C10 37 37 37 37 0 -0.027 0.000 0.000 7.000 0.000 C8 C11 #11 C12 #12 C10 37 37 37 37 0 -0.122 0.000 0.000 7.000 0.000 C8 C11 #11 C12 #12 H9 37 37 37 5 0 -179.785 0.000 0.000 7.000 0.000 C9 C2 #2 C1 #1 BR1 37 1 1 13 0 68.116 0.013 0.000 0.000 0.300 C9 C2 #2 C1 #1 BR4 37 1 1 13 0 -177.805 0.001 0.000 0.000 0.300 C9 C2 #2 C5 #5 BR2 37 1 1 13 0 -70.306 0.021 0.000 0.000 0.300 C9 C2 #2 C5 #5 H4 37 1 1 5 0 179.853 0.000 0.000 0.000 0.389 C9 C7 #7 C4 #4 H3 37 37 1 5 0 -178.851 0.000 0.000 -0.420 0.391 C9 C7 #7 C8 #8 C11 37 37 37 37 0 -0.014 0.000 0.000 7.000 0.000 C9 C7 #7 C8 #8 H6 37 37 37 5 0 -179.778 0.000 0.000 7.000 0.000 C9 C10 #10 C12 #12 C11 37 37 37 37 0 0.080 0.000 0.000 7.000 0.000 C9 C10 #10 C12 #12 H9 37 37 37 5 0 179.742 0.000 0.000 7.000 0.000 C10 C9 #9 C2 #2 H1 37 37 1 5 0 0.591 0.391 0.000 -0.420 0.391 C10 C12 #12 C11 #11 H8 37 37 37 5 0 179.703 0.000 0.000 7.000 0.000 C11 C12 #12 C10 #10 H7 37 37 37 5 0 -179.514 0.001 0.000 7.000 0.000 C12 C11 #11 C8 #8 H6 37 37 37 5 0 179.855 0.000 0.000 7.000 0.000 BR1 C1 #1 C2 #2 H1 13 1 1 5 0 -54.071 0.007 0.000 0.000 0.300 BR1 C1 #1 C3 #3 BR5 13 1 1 13 0 106.493 0.264 0.000 0.000 0.300 BR1 C1 #1 C3 #3 H2 13 1 1 5 0 -8.460 0.286 0.000 0.000 0.300 BR2 C5 #5 C2 #2 H1 13 1 1 5 0 50.242 0.019 0.000 0.000 0.300 BR2 C5 #5 C6 #6 BR3 13 1 1 13 0 -7.582 0.288 0.000 0.000 0.300 BR2 C5 #5 C6 #6 H5 13 1 1 5 0 -121.467 0.300 0.000 0.000 0.300 BR3 C6 #6 C4 #4 H3 13 1 1 5 0 -42.307 0.060 0.000 0.000 0.300 BR3 C6 #6 C5 #5 H4 13 1 1 5 0 105.404 0.258 0.000 0.000 0.300 BR4 C1 #1 C2 #2 H1 13 1 1 5 0 60.008 0.000 0.000 0.000 0.300 BR4 C1 #1 C3 #3 BR5 13 1 1 13 0 -12.018 0.271 0.000 0.000 0.300 BR4 C1 #1 C3 #3 H2 13 1 1 5 0 -126.972 0.290 0.000 0.000 0.300 BR5 C3 #3 C4 #4 H3 13 1 1 5 0 -46.709 0.035 0.000 0.000 0.300 H1 C2 #2 C5 #5 H4 5 1 1 5 0 -59.599 -0.817 0.284 -1.386 0.314 H2 C3 #3 C4 #4 H3 5 1 1 5 0 62.124 -0.874 0.284 -1.386 0.314 H3 C4 #4 C6 #6 H5 5 1 1 5 0 67.887 -0.981 0.284 -1.386 0.314 H4 C5 #5 C6 #6 H5 5 1 1 5 0 -8.481 0.551 0.284 -1.386 0.314 H6 C8 #8 C11 #11 H8 5 37 37 5 0 0.030 0.000 0.000 7.000 0.000 H7 C10 #10 C12 #12 H9 5 37 37 5 0 0.149 0.000 0.000 7.000 0.000 H8 C11 #11 C12 #12 H9 5 37 37 5 0 0.040 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.0378 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 47.784 44.554 102.806 -58.252 3.230 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C2 #2 2.639 3.758 5.548 -1.790 1.907 3.938 0.068 C5 #5 C3 #3 3.030 0.741 1.482 -0.740 4.277 3.938 0.068 C6 #6 C1 #1 2.931 1.168 2.086 -0.918 8.841 3.938 0.068 C7 #7 C1 #1 2.909 1.896 3.072 -1.176 -5.557 4.075 0.067 C7 #7 C5 #5 2.857 2.316 3.635 -1.319 -2.828 4.075 0.067 C8 #8 C1 #1 4.202 -0.064 0.045 -0.109 -5.388 4.075 0.067 C8 #8 C2 #2 3.767 -0.044 0.179 -0.222 -1.405 4.075 0.067 C8 #8 C3 #3 3.550 0.038 0.365 -0.326 -2.387 4.075 0.067 C8 #8 C5 #5 4.139 -0.066 0.055 -0.120 -2.735 4.075 0.067 C8 #8 C6 #6 3.621 0.001 0.288 -0.287 -2.340 4.075 0.067 C9 #9 C3 #3 2.834 2.519 3.905 -1.386 -2.850 4.075 0.067 C9 #9 C6 #6 2.895 2.001 3.214 -1.212 -2.792 4.075 0.067 C10 #10 C1 #1 3.631 -0.003 0.279 -0.282 -4.669 4.075 0.067 C10 #10 C3 #3 4.110 -0.066 0.060 -0.126 -2.754 4.075 0.067 C10 #10 C4 #4 3.760 -0.042 0.183 -0.225 -1.407 4.075 0.067 C10 #10 C5 #5 3.589 0.017 0.321 -0.304 -2.361 4.075 0.067 C10 #10 C6 #6 4.194 -0.064 0.046 -0.110 -2.700 4.075 0.067 C10 #10 C8 #8 2.825 3.567 5.299 -1.731 1.949 4.193 0.068 C11 #11 C2 #2 4.298 -0.060 0.033 -0.094 -1.644 4.075 0.067 C11 #11 C3 #3 4.623 -0.045 0.013 -0.058 -2.452 4.075 0.067 C11 #11 C4 #4 3.835 -0.055 0.143 -0.198 -1.380 4.075 0.067 C11 #11 C9 #9 2.776 4.224 6.156 -1.932 1.897 4.193 0.068 C12 #12 C2 #2 3.843 -0.056 0.139 -0.195 -1.377 4.075 0.067 C12 #12 C4 #4 4.290 -0.061 0.034 -0.095 -1.647 4.075 0.067 C12 #12 C5 #5 4.665 -0.043 0.011 -0.055 -2.430 4.075 0.067 C12 #12 C7 #7 2.776 4.219 6.150 -1.931 1.897 4.193 0.068 BR1 #13 C4 #4 4.067 -0.154 0.206 -0.360 -1.997 4.157 0.156 BR1 #13 C5 #5 4.330 -0.146 0.092 -0.238 -3.008 4.157 0.156 BR1 #13 C6 #6 4.808 -0.096 0.023 -0.120 -3.616 4.157 0.156 BR1 #13 C7 #7 3.897 -0.082 0.501 -0.583 2.777 4.265 0.162 BR1 #13 C8 #8 4.842 -0.110 0.031 -0.140 2.342 4.265 0.162 BR1 #13 C9 #9 3.277 1.811 3.596 -1.785 2.471 4.265 0.162 BR1 #13 C10 #10 3.812 -0.018 0.654 -0.672 2.967 4.265 0.162 BR1 #13 C11 #11 5.209 -0.075 0.012 -0.087 2.179 4.265 0.162 BR1 #13 C12 #12 4.764 -0.118 0.038 -0.156 2.380 4.265 0.162 BR2 #14 C1 #1 4.304 -0.149 0.100 -0.248 -6.052 4.157 0.156 BR2 #14 C3 #3 4.867 -0.091 0.020 -0.111 -3.573 4.157 0.156 BR2 #14 C4 #4 4.084 -0.155 0.195 -0.350 -1.988 4.157 0.156 BR2 #14 C7 #7 3.867 -0.063 0.549 -0.612 2.798 4.265 0.162 BR2 #14 C8 #8 4.800 -0.114 0.035 -0.149 2.362 4.265 0.162 BR2 #14 C9 #9 3.259 1.957 3.806 -1.849 2.484 4.265 0.162 BR2 #14 C10 #10 3.789 0.005 0.704 -0.699 2.985 4.265 0.162 BR2 #14 C11 #11 5.163 -0.079 0.013 -0.092 2.198 4.265 0.162 BR2 #14 C12 #12 4.728 -0.122 0.042 -0.164 2.398 4.265 0.162 BR3 #15 C1 #1 4.837 -0.094 0.021 -0.115 -7.189 4.157 0.156 BR3 #15 C2 #2 4.189 -0.155 0.141 -0.296 -1.939 4.157 0.156 BR3 #15 C3 #3 4.274 -0.151 0.109 -0.260 -3.047 4.157 0.156 BR3 #15 C7 #7 3.417 0.938 2.301 -1.363 2.371 4.265 0.162 BR3 #15 C8 #8 3.991 -0.125 0.374 -0.499 2.835 4.265 0.162 BR3 #15 C9 #9 4.093 -0.151 0.272 -0.423 2.645 4.265 0.162 BR3 #15 C10 #10 5.111 -0.083 0.015 -0.098 2.220 4.265 0.162 BR3 #15 C11 #11 5.019 -0.092 0.019 -0.111 2.260 4.265 0.162 BR3 #15 BR2 #14 3.365 3.711 7.714 -4.002 3.858 4.332 0.389 BR4 #16 C4 #4 4.034 -0.151 0.228 -0.379 -2.013 4.157 0.156 BR4 #16 C5 #5 3.254 1.322 2.848 -1.526 -3.988 4.157 0.156 BR4 #16 C6 #6 3.827 -0.095 0.440 -0.534 -4.531 4.157 0.156 BR4 #16 C7 #7 4.735 -0.121 0.042 -0.163 2.291 4.265 0.162 BR4 #16 C9 #9 4.259 -0.162 0.165 -0.326 1.908 4.265 0.162 BR4 #16 BR2 #14 4.944 -0.257 0.069 -0.326 3.518 4.332 0.389 BR5 #17 C2 #2 4.214 -0.154 0.131 -0.285 -1.928 4.157 0.156 BR5 #17 C5 #5 4.254 -0.152 0.116 -0.268 -4.081 4.157 0.156 BR5 #17 C6 #6 3.458 0.428 1.459 -1.031 -3.756 4.157 0.156 BR5 #17 C7 #7 4.185 -0.160 0.206 -0.366 1.941 4.265 0.162 BR5 #17 C8 #8 5.162 -0.079 0.013 -0.092 2.198 4.265 0.162 BR5 #17 C9 #9 4.744 -0.120 0.040 -0.161 2.286 4.265 0.162 BR5 #17 BR1 #13 4.248 -0.385 0.498 -0.883 3.065 4.332 0.389 BR5 #17 BR3 #15 4.973 -0.250 0.064 -0.314 3.497 4.332 0.389 BR5 #17 BR4 #16 3.352 3.919 8.016 -4.098 3.872 4.332 0.389 H1 #18 C3 #3 3.525 -0.028 0.037 -0.064 0.000 3.599 0.028 H1 #18 C4 #4 3.735 -0.027 0.017 -0.044 0.000 3.599 0.028 H1 #18 C6 #6 3.512 -0.028 0.038 -0.066 0.000 3.599 0.028 H1 #18 C7 #7 3.398 -0.004 0.097 -0.101 0.000 3.793 0.025 H1 #18 C10 #10 2.730 0.636 1.048 -0.412 0.000 3.793 0.025 H1 #18 BR1 #13 3.036 0.505 1.061 -0.556 0.000 3.900 0.055 H1 #18 BR2 #14 2.984 0.649 1.270 -0.621 0.000 3.900 0.055 H1 #18 BR4 #16 3.072 0.421 0.936 -0.515 0.000 3.900 0.055 H2 #19 C2 #2 3.219 -0.004 0.112 -0.116 0.000 3.599 0.028 H2 #19 C6 #6 3.478 -0.027 0.043 -0.070 0.000 3.599 0.028 H2 #19 C7 #7 2.590 1.127 1.702 -0.575 0.000 3.793 0.025 H2 #19 C8 #8 3.384 -0.002 0.101 -0.103 0.000 3.793 0.025 H2 #19 C9 #9 3.108 0.093 0.273 -0.179 0.000 3.793 0.025 H2 #19 BR1 #13 2.723 1.994 3.109 -1.115 0.000 3.900 0.055 H2 #19 BR4 #16 3.785 -0.053 0.080 -0.133 0.000 3.900 0.055 H3 #20 C1 #1 3.522 -0.028 0.037 -0.065 0.000 3.599 0.028 H3 #20 C2 #2 3.734 -0.027 0.017 -0.044 0.000 3.599 0.028 H3 #20 C5 #5 3.519 -0.028 0.037 -0.065 0.000 3.599 0.028 H3 #20 C8 #8 2.719 0.667 1.089 -0.423 0.000 3.793 0.025 H3 #20 C9 #9 3.390 -0.003 0.099 -0.102 0.000 3.793 0.025 H3 #20 BR3 #15 2.921 0.870 1.583 -0.713 0.000 3.900 0.055 H3 #20 BR5 #17 2.943 0.785 1.464 -0.678 0.000 3.900 0.055 H3 #20 H2 #19 2.521 0.035 0.160 -0.125 0.000 2.970 0.022 H4 #21 C1 #1 2.830 0.222 0.489 -0.267 0.000 3.599 0.028 H4 #21 C3 #3 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H4 #21 C4 #4 3.316 -0.017 0.078 -0.096 0.000 3.599 0.028 H4 #21 C7 #7 3.872 -0.024 0.019 -0.043 0.000 3.793 0.025 H4 #21 C9 #9 3.431 -0.008 0.086 -0.095 0.000 3.793 0.025 H4 #21 BR3 #15 3.582 -0.032 0.160 -0.191 0.000 3.900 0.055 H4 #21 BR4 #16 2.788 1.536 2.496 -0.960 0.000 3.900 0.055 H4 #21 BR5 #17 4.319 -0.042 0.015 -0.056 0.000 3.900 0.055 H4 #21 H1 #18 2.561 0.020 0.134 -0.113 0.000 2.970 0.022 H5 #22 C1 #1 3.197 0.001 0.122 -0.122 0.000 3.599 0.028 H5 #22 C2 #2 3.202 0.000 0.120 -0.120 0.000 3.599 0.028 H5 #22 C3 #3 2.737 0.362 0.693 -0.331 0.000 3.599 0.028 H5 #22 C7 #7 3.425 -0.008 0.088 -0.096 0.000 3.793 0.025 H5 #22 C9 #9 3.841 -0.024 0.021 -0.045 0.000 3.793 0.025 H5 #22 BR2 #14 3.716 -0.049 0.101 -0.150 0.000 3.900 0.055 H5 #22 BR4 #16 3.578 -0.031 0.161 -0.192 0.000 3.900 0.055 H5 #22 BR5 #17 2.983 0.653 1.276 -0.622 0.000 3.900 0.055 H5 #22 H3 #20 2.587 0.013 0.118 -0.106 0.000 2.970 0.022 H5 #22 H4 #21 2.234 0.324 0.597 -0.273 0.000 2.970 0.022 H6 #23 C4 #4 2.853 0.195 0.448 -0.253 1.847 3.599 0.028 H6 #23 C9 #9 3.422 -0.007 0.089 -0.096 -1.544 3.793 0.025 H6 #23 C10 #10 3.911 -0.024 0.017 -0.040 -1.886 3.793 0.025 H6 #23 C12 #12 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H6 #23 BR3 #15 4.038 -0.052 0.035 -0.087 -2.803 3.900 0.055 H6 #23 H3 #20 2.542 0.027 0.146 -0.119 0.000 2.970 0.022 H7 #24 C2 #2 2.858 0.189 0.439 -0.250 1.843 3.599 0.028 H7 #24 C7 #7 3.423 -0.007 0.088 -0.096 -1.544 3.793 0.025 H7 #24 C8 #8 3.911 -0.024 0.017 -0.040 -1.886 3.793 0.025 H7 #24 C11 #11 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H7 #24 BR1 #13 3.931 -0.055 0.050 -0.104 -2.878 3.900 0.055 H7 #24 BR2 #14 3.909 -0.055 0.053 -0.108 -2.894 3.900 0.055 H7 #24 H1 #18 2.552 0.023 0.139 -0.116 0.000 2.970 0.022 H8 #25 C7 #7 3.383 -0.002 0.102 -0.104 -1.562 3.793 0.025 H8 #25 C9 #9 3.864 -0.024 0.019 -0.044 -1.826 3.793 0.025 H8 #25 C10 #10 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H8 #25 H6 #23 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H9 #26 C7 #7 3.864 -0.024 0.019 -0.044 -1.826 3.793 0.025 H9 #26 C8 #8 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025 H9 #26 C9 #9 3.383 -0.002 0.102 -0.104 -1.562 3.793 0.025 H9 #26 H7 #24 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H9 #26 H8 #25 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-NITROBENZENESULFENYL CHLORIDE 981051421 New Structure Name/Conformational Index: TAFZIJ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL S1 #2 S O1 #3 O2N O2 #4 O2N N1 #5 NO2 C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 S1 #2 15 O1 #3 32 O2 #4 32 N1 #5 45 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 N1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.068 S1 #2 -0.034 O1 #3 -0.520 O2 #4 -0.520 N1 #5 0.907 C1 #6 0.102 C2 #7 0.133 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 -0.150 H1 #12 0.150 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 44.29658 Bond Stretching 1.74428 Angle Bending 3.01852 Out-of-Plane Bending 0.04473 Stretch-Bend 0.32115 Bond Torsion Rotatable Bonds 8.48624 Ring Bonds 0.02752 Total Torsion 8.51376 Nonbonded vdW Repulsion 35.21785 vdW Attraction -18.14987 Net vdW 17.06798 Electrostatic 13.58616 RMS gradient = 2.64E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 S1 #2 12 15 0 2.033 2.031 0.002 0.001 2.978 S1 #2 C1 #6 15 37 0 1.786 1.765 0.021 0.109 3.565 O1 #3 N1 #5 32 45 0 1.238 1.233 0.005 0.015 9.420 O2 #4 N1 #5 32 45 0 1.238 1.233 0.005 0.018 9.420 N1 #5 C2 #7 45 37 0 1.448 1.431 0.017 0.089 4.705 C1 #6 C2 #7 37 37 0 1.401 1.374 0.027 0.277 5.573 C1 #6 C6 #11 37 37 0 1.403 1.374 0.029 0.323 5.573 C2 #7 C3 #8 37 37 0 1.403 1.374 0.029 0.318 5.573 C3 #8 C4 #9 37 37 0 1.393 1.374 0.019 0.136 5.573 C3 #8 H1 #12 37 5 0 1.088 1.084 0.004 0.006 5.306 C4 #9 C5 #10 37 37 0 1.395 1.374 0.021 0.166 5.573 C4 #9 H2 #13 37 5 0 1.088 1.084 0.004 0.006 5.306 C5 #10 C6 #11 37 37 0 1.400 1.374 0.026 0.262 5.573 C5 #10 H3 #14 37 5 0 1.088 1.084 0.004 0.008 5.306 C6 #11 H4 #15 37 5 0 1.089 1.084 0.005 0.010 5.306 TOTAL BOND STRAIN ENERGY = 1.7443 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 S1 #2 C1 12 15 37 0 97.982 97.534 0.448 0.006 1.428 O1 N1 #5 O2 32 45 32 0 125.799 128.036 -2.237 0.163 1.467 O1 N1 #5 C2 32 45 37 0 117.263 117.857 -0.594 0.010 1.298 O2 N1 #5 C2 32 45 37 0 116.893 117.857 -0.964 0.027 1.298 S1 C1 #6 C2 15 37 37 0 124.648 121.037 3.611 0.210 0.755 S1 C1 #6 C6 15 37 37 0 117.808 121.037 -3.229 0.177 0.755 C2 C1 #6 C6 37 37 37 0 117.540 119.977 -2.437 0.089 0.669 N1 C2 #7 C1 45 37 37 0 120.747 112.337 8.410 1.626 1.114 N1 C2 #7 C3 45 37 37 0 117.137 112.337 4.800 0.544 1.114 C1 C2 #7 C3 37 37 37 0 122.116 119.977 2.139 0.066 0.669 C2 C3 #8 C4 37 37 37 0 119.197 119.977 -0.780 0.009 0.669 C2 C3 #8 H1 37 37 5 0 120.923 120.571 0.352 0.002 0.563 C4 C3 #8 H1 37 37 5 0 119.880 120.571 -0.691 0.006 0.563 C3 C4 #9 C5 37 37 37 0 119.807 119.977 -0.170 0.000 0.669 C3 C4 #9 H2 37 37 5 0 120.173 120.571 -0.398 0.002 0.563 C5 C4 #9 H2 37 37 5 0 120.020 120.571 -0.551 0.004 0.563 C4 C5 #10 C6 37 37 37 0 120.429 119.977 0.452 0.003 0.669 C4 C5 #10 H3 37 37 5 0 119.836 120.571 -0.735 0.007 0.563 C6 C5 #10 H3 37 37 5 0 119.734 120.571 -0.837 0.009 0.563 C1 C6 #11 C5 37 37 37 0 120.905 119.977 0.928 0.013 0.669 C1 C6 #11 H4 37 37 5 0 120.466 120.571 -0.105 0.000 0.563 C5 C6 #11 H4 37 37 5 0 118.627 120.571 -1.944 0.047 0.563 TOTAL ANGLE STRAIN ENERGY = 3.0185 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 S1 #2 C1 12 15 37 0 97.982 0.448 0.002 0.001 0.250 C1 S1 #2 CL1 37 15 12 0 97.982 0.448 0.021 0.006 0.250 O1 N1 #5 O2 32 45 32 0 125.799 -2.237 0.005 -0.008 0.300 O2 N1 #5 O1 32 45 32 0 125.799 -2.237 0.005 -0.009 0.300 O1 N1 #5 C2 32 45 37 0 117.263 -0.594 0.005 -0.002 0.300 C2 N1 #5 O1 37 45 32 0 117.263 -0.594 0.017 -0.007 0.300 O2 N1 #5 C2 32 45 37 0 116.893 -0.964 0.005 -0.004 0.300 C2 N1 #5 O2 37 45 32 0 116.893 -0.964 0.017 -0.012 0.300 S1 C1 #6 C2 15 37 37 0 124.648 3.611 0.021 0.124 0.650 C2 C1 #6 S1 37 37 15 0 124.648 3.611 0.027 0.063 0.259 S1 C1 #6 C6 15 37 37 0 117.808 -3.229 0.021 -0.111 0.650 C6 C1 #6 S1 37 37 15 0 117.808 -3.229 0.029 -0.061 0.259 C2 C1 #6 C6 37 37 37 0 117.540 -2.437 0.027 0.068 -0.411 C6 C1 #6 C2 37 37 37 0 117.540 -2.437 0.029 0.073 -0.411 N1 C2 #7 C1 45 37 37 0 120.747 8.410 0.017 0.105 0.300 C1 C2 #7 N1 37 37 45 0 120.747 8.410 0.027 0.171 0.300 N1 C2 #7 C3 45 37 37 0 117.137 4.800 0.017 0.060 0.300 C3 C2 #7 N1 37 37 45 0 117.137 4.800 0.029 0.105 0.300 C1 C2 #7 C3 37 37 37 0 122.116 2.139 0.027 -0.060 -0.411 C3 C2 #7 C1 37 37 37 0 122.116 2.139 0.029 -0.064 -0.411 C2 C3 #8 C4 37 37 37 0 119.197 -0.780 0.029 0.023 -0.411 C4 C3 #8 C2 37 37 37 0 119.197 -0.780 0.019 0.015 -0.411 C2 C3 #8 H1 37 37 5 0 120.923 0.352 0.029 0.006 0.250 H1 C3 #8 C2 5 37 37 0 120.923 0.352 0.004 0.001 0.279 C4 C3 #8 H1 37 37 5 0 119.880 -0.691 0.019 -0.008 0.250 H1 C3 #8 C4 5 37 37 0 119.880 -0.691 0.004 -0.002 0.279 C3 C4 #9 C5 37 37 37 0 119.807 -0.170 0.019 0.003 -0.411 C5 C4 #9 C3 37 37 37 0 119.807 -0.170 0.021 0.004 -0.411 C3 C4 #9 H2 37 37 5 0 120.173 -0.398 0.019 -0.005 0.250 H2 C4 #9 C3 5 37 37 0 120.173 -0.398 0.004 -0.001 0.279 C5 C4 #9 H2 37 37 5 0 120.020 -0.551 0.021 -0.007 0.250 H2 C4 #9 C5 5 37 37 0 120.020 -0.551 0.004 -0.002 0.279 C4 C5 #10 C6 37 37 37 0 120.429 0.452 0.021 -0.010 -0.411 C6 C5 #10 C4 37 37 37 0 120.429 0.452 0.026 -0.012 -0.411 C4 C5 #10 H3 37 37 5 0 119.836 -0.735 0.021 -0.010 0.250 H3 C5 #10 C4 5 37 37 0 119.836 -0.735 0.004 -0.002 0.279 C6 C5 #10 H3 37 37 5 0 119.734 -0.837 0.026 -0.014 0.250 H3 C5 #10 C6 5 37 37 0 119.734 -0.837 0.004 -0.003 0.279 C1 C6 #11 C5 37 37 37 0 120.905 0.928 0.029 -0.028 -0.411 C5 C6 #11 C1 37 37 37 0 120.905 0.928 0.026 -0.025 -0.411 C1 C6 #11 H4 37 37 5 0 120.466 -0.105 0.029 -0.002 0.250 H4 C6 #11 C1 5 37 37 0 120.466 -0.105 0.005 0.000 0.279 C5 C6 #11 H4 37 37 5 0 118.627 -1.944 0.026 -0.032 0.250 H4 C6 #11 C5 5 37 37 0 118.627 -1.944 0.005 -0.007 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3211 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 O2 C2 #7 32 45 32 37 2.239 0.016 0.150 O1 N1 C2 O2 #4 32 45 37 32 -2.043 0.014 0.150 O2 N1 C2 O1 #3 32 45 37 32 2.036 0.014 0.150 S1 C1 C2 C6 #11 15 37 37 37 -0.634 0.000 0.025 S1 C1 C6 C2 #7 15 37 37 37 0.590 0.000 0.025 C2 C1 C6 S1 #2 37 37 37 15 -0.588 0.000 0.025 N1 C2 C1 C3 #8 45 37 37 37 -0.122 0.000 0.035 N1 C2 C3 C1 #6 45 37 37 37 0.118 0.000 0.035 C1 C2 C3 N1 #5 37 37 37 45 -0.124 0.000 0.035 C2 C3 C4 H1 #12 37 37 37 5 -0.086 0.000 0.015 C2 C3 H1 C4 #9 37 37 5 37 0.087 0.000 0.015 C4 C3 H1 C2 #7 37 37 5 37 -0.086 0.000 0.015 C3 C4 C5 H2 #13 37 37 37 5 0.000 0.000 0.015 C3 C4 H2 C5 #10 37 37 5 37 0.000 0.000 0.015 C5 C4 H2 C3 #8 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H3 #14 37 37 37 5 0.262 0.000 0.015 C4 C5 H3 C6 #11 37 37 5 37 -0.260 0.000 0.015 C6 C5 H3 C4 #9 37 37 5 37 0.260 0.000 0.015 C1 C6 C5 H4 #15 37 37 37 5 -0.438 0.000 0.015 C1 C6 H4 C5 #10 37 37 5 37 0.436 0.000 0.015 C5 C6 H4 C1 #6 37 37 5 37 -0.428 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0447 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 S1 #2 C1 #6 C2 12 15 37 37 0 -83.749 1.285 0.000 1.300 0.000 CL1 S1 #2 C1 #6 C6 12 15 37 37 0 95.534 1.288 0.000 1.300 0.000 S1 C1 #6 C2 #7 N1 15 37 37 45 0 -1.790 0.007 0.000 7.000 0.000 S1 C1 #6 C2 #7 C3 15 37 37 37 0 178.354 0.006 0.000 7.000 0.000 S1 C1 #6 C6 #11 C5 15 37 37 37 0 -178.778 0.003 0.000 7.000 0.000 S1 C1 #6 C6 #11 H4 15 37 37 5 0 0.714 0.001 0.000 7.000 0.000 O1 N1 #5 C2 #7 C1 32 45 37 37 0 -66.093 1.504 0.000 1.800 0.000 O1 N1 #5 C2 #7 C3 32 45 37 37 0 113.770 1.508 0.000 1.800 0.000 O2 N1 #5 C2 #7 C1 32 45 37 37 0 116.198 1.449 0.000 1.800 0.000 O2 N1 #5 C2 #7 C3 32 45 37 37 0 -63.939 1.453 0.000 1.800 0.000 N1 C2 #7 C1 #6 C6 45 37 37 37 0 178.925 0.002 0.000 7.000 0.000 N1 C2 #7 C3 #8 C4 45 37 37 37 0 -179.172 0.001 0.000 7.000 0.000 N1 C2 #7 C3 #8 H1 45 37 37 5 0 0.728 0.001 0.000 7.000 0.000 C1 C2 #7 C3 #8 C4 37 37 37 37 0 0.689 0.001 0.000 7.000 0.000 C1 C2 #7 C3 #8 H1 37 37 37 5 0 -179.410 0.001 0.000 7.000 0.000 C1 C6 #11 C5 #10 C4 37 37 37 37 0 0.045 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 H3 37 37 37 5 0 179.743 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 C5 37 37 37 37 0 0.557 0.001 0.000 7.000 0.000 C2 C1 #6 C6 #11 H4 37 37 37 5 0 -179.951 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 -0.052 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 H2 37 37 37 5 0 179.940 0.000 0.000 7.000 0.000 C3 C2 #7 C1 #6 C6 37 37 37 37 0 -0.931 0.002 0.000 7.000 0.000 C3 C4 #9 C5 #10 C6 37 37 37 37 0 -0.306 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 H3 37 37 37 5 0 179.996 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 H4 37 37 37 5 0 -179.456 0.001 0.000 7.000 0.000 C5 C4 #9 C3 #8 H1 37 37 37 5 0 -179.953 0.000 0.000 7.000 0.000 C6 C5 #10 C4 #9 H2 37 37 37 5 0 179.703 0.000 0.000 7.000 0.000 H1 C3 #8 C4 #9 H2 5 37 37 5 0 0.038 0.000 0.000 7.000 0.000 H2 C4 #9 C5 #10 H3 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 H3 C5 #10 C6 #11 H4 5 37 37 5 0 0.243 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.5138 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 39.140 17.068 35.218 -18.150 13.586 8.486 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 CL1 #1 4.322 -0.100 0.034 -0.134 2.685 3.888 0.135 O1 #3 S1 #2 3.276 0.656 1.647 -0.991 1.739 4.075 0.120 O2 #4 CL1 #1 3.998 -0.130 0.094 -0.224 2.901 3.888 0.135 O2 #4 S1 #2 3.976 -0.118 0.164 -0.282 1.437 4.075 0.120 N1 #5 CL1 #1 3.787 -0.106 0.338 -0.444 -5.338 4.059 0.141 N1 #5 S1 #2 3.165 2.065 3.785 -1.720 -2.354 4.215 0.134 C1 #6 O1 #3 3.007 0.834 1.593 -0.759 -4.300 3.955 0.064 C1 #6 O2 #4 3.356 0.106 0.481 -0.375 -3.859 3.955 0.064 C2 #7 CL1 #1 3.617 0.069 0.728 -0.659 -0.614 4.142 0.136 C3 #8 CL1 #1 4.778 -0.086 0.021 -0.107 0.702 4.142 0.136 C3 #8 S1 #2 4.131 -0.127 0.213 -0.340 0.299 4.286 0.134 C3 #8 O1 #3 3.305 0.159 0.573 -0.414 5.790 3.955 0.064 C3 #8 O2 #4 2.928 1.183 2.083 -0.900 6.522 3.955 0.064 C4 #9 S1 #2 4.612 -0.114 0.052 -0.165 0.358 4.286 0.134 C4 #9 O1 #3 4.515 -0.042 0.011 -0.054 5.674 3.955 0.064 C4 #9 O2 #4 4.242 -0.055 0.026 -0.081 6.035 3.955 0.064 C4 #9 N1 #5 3.714 -0.021 0.249 -0.270 -9.003 4.115 0.069 C4 #9 C1 #6 2.827 3.534 5.255 -1.721 -1.318 4.193 0.068 C5 #10 CL1 #1 4.814 -0.082 0.019 -0.102 0.696 4.142 0.136 C5 #10 S1 #2 4.058 -0.116 0.266 -0.382 0.305 4.286 0.134 C5 #10 N1 #5 4.217 -0.067 0.050 -0.118 -10.588 4.115 0.069 C5 #10 C2 #7 2.770 4.307 6.264 -1.957 -1.762 4.193 0.068 C6 #11 CL1 #1 3.673 0.010 0.607 -0.597 0.682 4.142 0.136 C6 #11 O1 #3 4.301 -0.053 0.022 -0.074 5.953 3.955 0.064 C6 #11 O2 #4 4.543 -0.041 0.011 -0.052 5.639 3.955 0.064 C6 #11 N1 #5 3.738 -0.029 0.230 -0.259 -8.945 4.115 0.069 C6 #11 C3 #8 2.796 3.939 5.785 -1.846 1.969 4.193 0.068 H1 #12 O1 #3 3.493 -0.033 0.022 -0.054 -7.311 3.368 0.034 H1 #12 O2 #4 2.846 0.064 0.270 -0.206 -8.945 3.368 0.034 H1 #12 N1 #5 2.646 0.696 1.153 -0.457 12.567 3.667 0.028 H1 #12 C1 #6 3.438 -0.009 0.084 -0.093 1.087 3.793 0.025 H1 #12 C5 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H1 #12 C6 #11 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H2 #13 C1 #6 3.915 -0.024 0.016 -0.040 1.275 3.793 0.025 H2 #13 C2 #7 3.402 -0.005 0.095 -0.100 1.439 3.793 0.025 H2 #13 C6 #11 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H2 #13 H1 #12 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H3 #14 C1 #6 3.420 -0.007 0.089 -0.096 1.093 3.793 0.025 H3 #14 C2 #7 3.859 -0.024 0.020 -0.044 1.695 3.793 0.025 H3 #14 C3 #8 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H3 #14 H2 #13 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H4 #15 CL1 #1 3.777 -0.052 0.042 -0.094 -0.885 3.713 0.053 H4 #15 S1 #2 2.861 1.003 1.694 -0.692 -0.430 3.929 0.044 H4 #15 C2 #7 3.396 -0.004 0.097 -0.101 1.442 3.793 0.025 H4 #15 C3 #8 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H4 #15 C4 #9 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H4 #15 H3 #14 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: AMMONIUM (1,2,3,4-TETRAHYDRO)-2,4-DIOXO-5-PYRIMIDINECARBOXY 981051421 New Structure Name/Conformational Index: TAGVIG RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 3 SUBRING 1 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=O C1 #2 CONN N2 #3 NC=O C2 #4 C=ON C3 #5 C=C C4 #6 C=C C5 #7 CO2M O1 #8 O=CN O2 #9 O=CN O3 #10 O2CM O4 #11 O2CM H1 #12 HNCO H2 #13 HNCO H3 #14 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 10 C1 #2 3 N2 #3 10 C2 #4 3 C3 #5 2 C4 #6 2 C5 #7 41 O1 #8 7 O2 #9 7 O3 #10 32 O4 #11 32 H1 #12 28 H2 #13 28 H3 #14 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 O1 #8 0.000 O2 #9 0.000 O3 #10 -0.500 O4 #11 -0.500 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.539 C1 #2 0.690 N2 #3 -0.490 C2 #4 0.616 C3 #5 -0.236 C4 #6 -0.041 C5 #7 1.050 O1 #8 -0.570 O2 #9 -0.570 O3 #10 -0.900 O4 #11 -0.900 H1 #12 0.370 H2 #13 0.370 H3 #14 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -103.49419 Bond Stretching 0.21892 Angle Bending 5.09236 Out-of-Plane Bending 0.09398 Stretch-Bend -0.11013 Bond Torsion Rotatable Bonds 4.24698 Ring Bonds 4.04972 Total Torsion 8.29670 Nonbonded vdW Repulsion 22.35941 vdW Attraction -11.10888 Net vdW 11.25053 Electrostatic -128.33656 RMS gradient = 3.19E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 10 3 0 1.367 1.369 -0.002 0.002 5.829 N1 #1 C4 #6 10 2 0 1.368 1.362 0.006 0.017 6.329 N1 #1 H1 #12 10 28 0 1.011 1.015 -0.004 0.009 6.663 C1 #2 N2 #3 3 10 0 1.366 1.369 -0.003 0.005 5.829 C1 #2 O1 #8 3 7 0 1.229 1.222 0.007 0.041 12.950 N2 #3 C2 #4 10 3 0 1.376 1.369 0.007 0.018 5.829 N2 #3 H2 #13 10 28 0 1.005 1.015 -0.010 0.051 6.663 C2 #4 C3 #5 3 2 1 1.469 1.468 0.001 0.000 4.565 C2 #4 O2 #9 3 7 0 1.226 1.222 0.004 0.015 12.950 C3 #5 C4 #6 2 2 0 1.338 1.333 0.005 0.016 9.505 C3 #5 C5 #7 2 41 0 1.511 1.505 0.006 0.011 3.746 C4 #6 H3 #14 2 5 0 1.087 1.083 0.004 0.005 5.170 C5 #7 O3 #10 41 32 0 1.267 1.261 0.006 0.028 9.756 C5 #7 O4 #11 41 32 0 1.262 1.261 0.001 0.001 9.756 TOTAL BOND STRAIN ENERGY = 0.2189 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 3 10 2 0 123.064 120.703 2.361 0.120 1.000 C1 N1 #1 H1 3 10 28 0 116.827 120.277 -3.450 0.154 0.575 C4 N1 #1 H1 2 10 28 0 120.109 118.553 1.556 0.033 0.638 N1 C1 #2 N2 10 3 10 0 115.596 114.923 0.673 0.016 1.612 N1 C1 #2 O1 10 3 7 0 122.003 127.152 -5.149 0.546 0.907 N2 C1 #2 O1 10 3 7 0 122.399 127.152 -4.753 0.464 0.907 C1 N2 #3 C2 3 10 3 0 125.424 120.274 5.150 0.397 0.709 C1 N2 #3 H2 3 10 28 0 117.384 120.277 -2.893 0.108 0.575 C2 N2 #3 H2 3 10 28 0 116.027 120.277 -4.250 0.234 0.575 N2 C2 #4 C3 10 3 2 1 114.995 111.721 3.274 0.239 1.042 N2 C2 #4 O2 10 3 7 0 119.928 127.152 -7.224 1.090 0.907 C3 C2 #4 O2 2 3 7 1 125.009 122.623 2.386 0.115 0.936 C2 C3 #5 C4 3 2 2 1 119.025 111.297 7.728 0.675 0.545 C2 C3 #5 C5 3 2 41 1 122.429 119.505 2.924 0.157 0.855 C4 C3 #5 C5 2 2 41 0 118.546 110.442 8.104 0.587 0.432 N1 C4 #6 C3 10 2 2 0 121.140 120.828 0.312 0.002 1.003 N1 C4 #6 H3 10 2 5 0 117.137 114.859 2.278 0.075 0.667 C3 C4 #6 H3 2 2 5 0 121.723 121.004 0.719 0.006 0.535 C3 C5 #7 O3 2 41 32 0 114.911 115.461 -0.550 0.009 1.309 C3 C5 #7 O4 2 41 32 0 115.777 115.461 0.316 0.003 1.309 O3 C5 #7 O4 32 41 32 0 129.057 130.600 -1.543 0.062 1.181 TOTAL ANGLE STRAIN ENERGY = 5.0924 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 3 10 2 0 123.064 2.361 -0.002 -0.004 0.300 C4 N1 #1 C1 2 10 3 0 123.064 2.361 0.006 0.011 0.300 C1 N1 #1 H1 3 10 28 0 116.827 -3.450 -0.002 0.002 0.137 H1 N1 #1 C1 28 10 3 0 116.827 -3.450 -0.004 0.002 0.066 C4 N1 #1 H1 2 10 28 0 120.109 1.556 0.006 0.007 0.300 H1 N1 #1 C4 28 10 2 0 120.109 1.556 -0.004 -0.002 0.100 N1 C1 #2 N2 10 3 10 0 115.596 0.673 -0.002 -0.004 1.050 N2 C1 #2 N1 10 3 10 0 115.596 0.673 -0.003 -0.006 1.050 N1 C1 #2 O1 10 3 7 0 122.003 -5.149 -0.002 0.010 0.353 O1 C1 #2 N1 7 3 10 0 122.003 -5.149 0.007 -0.066 0.771 N2 C1 #2 O1 10 3 7 0 122.399 -4.753 -0.003 0.014 0.353 O1 C1 #2 N2 7 3 10 0 122.399 -4.753 0.007 -0.061 0.771 C1 N2 #3 C2 3 10 3 0 125.424 5.150 -0.003 0.010 -0.219 C2 N2 #3 C1 3 10 3 0 125.424 5.150 0.007 -0.019 -0.219 C1 N2 #3 H2 3 10 28 0 117.384 -2.893 -0.003 0.003 0.137 H2 N2 #3 C1 28 10 3 0 117.384 -2.893 -0.010 0.005 0.066 C2 N2 #3 H2 3 10 28 0 116.027 -4.250 0.007 -0.010 0.137 H2 N2 #3 C2 28 10 3 0 116.027 -4.250 -0.010 0.007 0.066 N2 C2 #4 C3 10 3 2 1 114.995 3.274 0.007 0.033 0.600 C3 C2 #4 N2 2 3 10 1 114.995 3.274 0.001 0.002 0.298 N2 C2 #4 O2 10 3 7 0 119.928 -7.224 0.007 -0.043 0.353 O2 C2 #4 N2 7 3 10 0 119.928 -7.224 0.004 -0.057 0.771 C3 C2 #4 O2 2 3 7 1 125.009 2.386 0.001 0.001 0.214 O2 C2 #4 C3 7 3 2 1 125.009 2.386 0.004 0.019 0.794 C2 C3 #5 C4 3 2 2 2 119.025 7.728 0.001 0.002 0.112 C4 C3 #5 C2 2 2 3 2 119.025 7.728 0.005 0.014 0.155 C2 C3 #5 C5 3 2 41 1 122.429 2.924 0.001 0.002 0.300 C5 C3 #5 C2 41 2 3 1 122.429 2.924 0.006 0.014 0.300 C4 C3 #5 C5 2 2 41 0 118.546 8.104 0.005 0.019 0.191 C5 C3 #5 C4 41 2 2 0 118.546 8.104 0.006 -0.006 -0.047 N1 C4 #6 C3 10 2 2 0 121.140 0.312 0.006 0.001 0.300 C3 C4 #6 N1 2 2 10 0 121.140 0.312 0.005 0.001 0.300 N1 C4 #6 H3 10 2 5 0 117.137 2.278 0.006 0.011 0.300 H3 C4 #6 N1 5 2 10 0 117.137 2.278 0.004 0.002 0.100 C3 C4 #6 H3 2 2 5 0 121.723 0.719 0.005 0.002 0.207 H3 C4 #6 C3 5 2 2 0 121.723 0.719 0.004 0.001 0.157 C3 C5 #7 O3 2 41 32 0 114.911 -0.550 0.006 -0.005 0.594 O3 C5 #7 C3 32 41 2 0 114.911 -0.550 0.006 -0.009 0.969 C3 C5 #7 O4 2 41 32 0 115.777 0.316 0.006 0.003 0.594 O4 C5 #7 C3 32 41 2 0 115.777 0.316 0.001 0.001 0.969 O3 C5 #7 O4 32 41 32 0 129.057 -1.543 0.006 -0.016 0.652 O4 C5 #7 O3 32 41 32 0 129.057 -1.543 0.001 -0.003 0.652 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1101 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C4 H1 #12 3 10 2 28 0.070 0.000 -0.020 C1 N1 H1 C4 #6 3 10 28 2 -0.065 0.000 -0.020 C4 N1 H1 C1 #2 2 10 28 3 0.067 0.000 -0.020 N1 C1 N2 O1 #8 10 3 10 7 0.469 0.001 0.113 N1 C1 O1 N2 #3 10 3 7 10 -0.499 0.001 0.113 N2 C1 O1 N1 #1 10 3 7 10 0.501 0.001 0.113 C1 N2 C2 H2 #13 3 10 3 28 11.405 -0.086 -0.030 C1 N2 H2 C2 #4 3 10 28 3 -10.455 -0.072 -0.030 C2 N2 H2 C1 #2 3 10 28 3 10.330 -0.070 -0.030 N2 C2 C3 O2 #9 10 3 2 7 2.471 0.016 0.116 N2 C2 O2 C3 #5 10 3 7 2 -2.585 0.017 0.116 C3 C2 O2 N2 #3 2 3 7 10 2.735 0.019 0.116 C2 C3 C4 C5 #7 3 2 2 41 0.000 0.000 0.020 C2 C3 C5 C4 #6 3 2 41 2 0.000 0.000 0.020 C4 C3 C5 C2 #4 2 2 41 3 0.000 0.000 0.020 N1 C4 C3 H3 #14 10 2 2 5 -0.087 0.000 0.020 N1 C4 H3 C3 #5 10 2 5 2 0.084 0.000 0.020 C3 C4 H3 N1 #1 2 2 5 10 -0.087 0.000 0.020 C3 C5 O3 O4 #11 2 41 32 32 -4.742 0.079 0.161 C3 C5 O4 O3 #10 2 41 32 32 4.776 0.081 0.161 O3 C5 O4 C3 #5 32 41 32 2 -5.541 0.108 0.161 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0940 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 10 3 10 3 0 -7.855 0.112 0.000 6.000 0.000 N1 C1 #2 N2 #3 H2 10 3 10 28 0 -174.987 0.049 0.000 3.495 1.291 N1 C4 #6 C3 #5 C2 10 2 2 3 0 1.459 0.008 0.000 12.000 0.000 N1 C4 #6 C3 #5 C5 10 2 2 41 0 -178.547 0.008 0.000 12.000 0.000 C1 N1 #1 C4 #6 C3 3 10 2 2 0 1.929 0.007 0.000 6.000 0.000 C1 N1 #1 C4 #6 H3 3 10 2 5 0 -178.169 0.006 0.000 6.000 0.000 C1 N2 #3 C2 #4 C3 3 10 3 2 2 10.906 0.215 0.000 6.000 0.000 C1 N2 #3 C2 #4 O2 3 10 3 7 0 -166.242 -0.040 0.776 -0.585 -0.145 N2 C1 #2 N1 #1 C4 10 3 10 2 0 0.922 0.002 0.000 6.000 0.000 N2 C1 #2 N1 #1 H1 10 3 10 28 0 -179.000 0.002 0.000 3.495 1.291 N2 C2 #4 C3 #5 C4 10 3 2 2 1 -7.306 0.486 0.095 1.583 0.380 N2 C2 #4 C3 #5 C5 10 3 2 41 1 172.700 0.040 0.000 2.500 0.000 C2 N2 #3 C1 #2 O1 3 10 3 7 0 171.590 -0.015 0.776 -0.585 -0.145 C2 C3 #5 C4 #6 H3 3 2 2 5 0 -178.439 0.009 0.000 12.000 0.000 C2 C3 #5 C5 #7 O3 3 2 41 32 2 125.810 1.184 0.000 1.800 0.000 C2 C3 #5 C5 #7 O4 3 2 41 32 2 -59.457 1.335 0.000 1.800 0.000 C3 C2 #4 N2 #3 H2 2 3 10 28 2 178.194 0.007 -0.287 7.142 0.120 C3 C4 #6 N1 #1 H1 2 2 10 28 0 -178.152 0.006 0.000 6.000 0.000 C4 N1 #1 C1 #2 O1 2 10 3 7 0 -178.526 0.004 0.000 6.000 0.000 C4 C3 #5 C2 #4 O2 2 2 3 7 1 169.676 0.066 0.362 1.978 0.000 C4 C3 #5 C5 #7 O3 2 2 41 32 0 -54.184 0.812 0.000 1.235 0.000 C4 C3 #5 C5 #7 O4 2 2 41 32 0 120.548 0.916 0.000 1.235 0.000 C5 C3 #5 C2 #4 O2 41 2 3 7 1 -10.318 0.080 0.000 2.500 0.000 C5 C3 #5 C4 #6 H3 41 2 2 5 0 1.556 0.009 0.000 12.000 0.000 O1 C1 #2 N1 #1 H1 7 3 10 28 0 1.552 0.985 1.435 4.975 -0.454 O1 C1 #2 N2 #3 H2 7 3 10 28 0 4.458 1.015 1.435 4.975 -0.454 O2 C2 #4 N2 #3 H2 7 3 10 28 0 1.045 0.983 1.435 4.975 -0.454 H1 N1 #1 C4 #6 H3 28 10 2 5 0 1.750 0.006 0.000 6.000 0.000 TOTAL TORSION STRAIN ENERGY = 8.2967 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -112.839 11.251 22.359 -11.109 -128.337 4.247 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.760 2.428 3.810 -1.382 -29.403 3.938 0.070 C3 #5 C1 #2 2.806 2.965 4.499 -1.534 -14.176 4.095 0.067 C4 #6 N2 #3 2.705 3.938 5.784 -1.846 1.816 4.055 0.068 C5 #7 N1 #1 3.729 -0.060 0.139 -0.199 -37.303 3.938 0.070 C5 #7 C1 #2 4.316 -0.056 0.024 -0.080 55.107 3.984 0.068 C5 #7 N2 #3 3.811 -0.067 0.106 -0.173 -33.191 3.938 0.070 O1 #8 C2 #4 3.549 -0.053 0.144 -0.197 -24.284 3.776 0.066 O1 #8 C3 #5 4.034 -0.059 0.042 -0.100 10.920 3.916 0.061 O1 #8 C4 #6 3.526 -0.016 0.225 -0.241 1.628 3.916 0.061 O2 #9 N1 #1 3.977 -0.061 0.029 -0.090 25.337 3.717 0.070 O2 #9 C1 #2 3.520 -0.049 0.159 -0.208 -27.441 3.776 0.066 O2 #9 C4 #6 3.556 -0.025 0.203 -0.228 1.614 3.916 0.061 O2 #9 C5 #7 3.002 0.434 1.015 -0.582 -48.839 3.776 0.066 O3 #10 N1 #1 4.202 -0.053 0.017 -0.070 37.888 3.767 0.072 O3 #10 C2 #4 3.543 -0.047 0.178 -0.224 -38.406 3.823 0.068 O3 #10 C4 #6 2.886 1.417 2.405 -0.988 3.130 3.955 0.064 O3 #10 O2 #9 3.928 -0.058 0.021 -0.079 42.824 3.559 0.076 O4 #11 N2 #3 4.311 -0.047 0.012 -0.059 33.581 3.767 0.072 O4 #11 C2 #4 3.084 0.350 0.902 -0.551 -44.034 3.823 0.068 O4 #11 C4 #6 3.364 0.098 0.467 -0.368 2.692 3.955 0.064 O4 #11 O2 #9 3.202 -0.019 0.284 -0.302 52.390 3.559 0.076 H1 #12 C3 #5 3.266 -0.029 0.053 -0.082 -6.547 3.403 0.031 H1 #12 O1 #8 2.478 -0.019 0.016 -0.035 -20.775 2.443 0.019 H2 #13 C3 #5 3.306 -0.030 0.045 -0.076 -6.469 3.403 0.031 H2 #13 C4 #6 3.707 -0.025 0.010 -0.036 -1.341 3.403 0.031 H2 #13 O1 #8 2.491 -0.019 0.015 -0.033 -20.667 2.443 0.019 H2 #13 O2 #9 2.434 -0.019 0.020 -0.039 -21.149 2.443 0.019 H3 #14 C1 #2 3.357 -0.018 0.074 -0.092 7.565 3.633 0.027 H3 #14 N2 #3 3.789 -0.026 0.013 -0.040 -6.358 3.563 0.030 H3 #14 C2 #4 3.428 -0.023 0.057 -0.080 6.612 3.633 0.027 H3 #14 C5 #7 2.662 0.574 0.984 -0.410 14.462 3.633 0.027 H3 #14 O3 #10 2.742 0.149 0.411 -0.262 -16.056 3.368 0.034 H3 #14 O4 #11 3.599 -0.030 0.015 -0.045 -12.287 3.368 0.034 H3 #14 H1 #12 2.373 0.033 0.155 -0.122 5.705 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (1-CYANO-1-METHYLETHYLAZO)FORMAMIDE 981051421 New Structure Name/Conformational Index: TAHMOE ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CONN C2 #2 CR C3 #3 CSP C4 #4 CR C5 #5 CR N1 #6 N=N N2 #7 N=N N3 #8 NSP N4 #9 NC=O O1 #10 O=CN H1 #11 HNCO H2 #12 HNCO H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HC H8 #18 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 1 C3 #3 4 C4 #4 1 C5 #5 1 N1 #6 9 N2 #7 9 N3 #8 42 N4 #9 10 O1 #10 7 H1 #11 28 H2 #12 28 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 5 H8 #18 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 N4 #9 0.000 O1 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.841 C2 #2 0.446 C3 #3 0.357 C4 #4 0.000 C5 #5 0.000 N1 #6 -0.211 N2 #7 -0.246 N3 #8 -0.557 N4 #9 -0.800 O1 #10 -0.570 H1 #11 0.370 H2 #12 0.370 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -11.22591 Bond Stretching 0.88062 Angle Bending 3.42259 Out-of-Plane Bending -0.39326 Stretch-Bend 0.32376 Bond Torsion Rotatable Bonds 2.04125 Ring Bonds 0.00000 Total Torsion 2.04125 Nonbonded vdW Repulsion 21.19991 vdW Attraction -12.01939 Net vdW 9.18052 Electrostatic -26.68138 RMS gradient = 2.99E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #6 3 9 1 1.376 1.364 0.012 0.067 6.273 C1 #1 N4 #9 3 10 0 1.361 1.369 -0.008 0.026 5.829 C1 #1 O1 #10 3 7 0 1.227 1.222 0.005 0.023 12.950 C2 #2 C3 #3 1 4 0 1.480 1.459 0.021 0.141 4.707 C2 #2 C4 #4 1 1 0 1.531 1.508 0.023 0.160 4.258 C2 #2 C5 #5 1 1 0 1.532 1.508 0.024 0.174 4.258 C2 #2 N2 #7 1 9 0 1.481 1.458 0.023 0.176 4.763 C3 #3 N3 #8 4 42 0 1.162 1.160 0.002 0.005 16.582 C4 #4 H3 #13 1 5 0 1.096 1.093 0.003 0.004 4.766 C4 #4 H4 #14 1 5 0 1.096 1.093 0.003 0.004 4.766 C4 #4 H5 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #5 H6 #16 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #5 H7 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #5 H8 #18 1 5 0 1.097 1.093 0.004 0.005 4.766 N1 #6 N2 #7 9 9 0 1.253 1.243 0.010 0.047 7.256 N4 #9 H1 #11 10 28 0 1.008 1.015 -0.007 0.021 6.663 N4 #9 H2 #12 10 28 0 1.009 1.015 -0.006 0.017 6.663 TOTAL BOND STRAIN ENERGY = 0.8806 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 N4 9 3 10 1 112.613 116.608 -3.995 0.415 1.154 N1 C1 #1 O1 9 3 7 1 127.393 127.084 0.309 0.002 1.147 N4 C1 #1 O1 10 3 7 0 119.994 127.152 -7.158 1.070 0.907 C3 C2 #2 C4 4 1 1 0 111.036 110.265 0.771 0.013 1.006 C3 C2 #2 C5 4 1 1 0 109.539 110.265 -0.726 0.012 1.006 C3 C2 #2 N2 4 1 9 0 109.213 106.750 2.463 0.155 1.187 C4 C2 #2 C5 1 1 1 0 109.761 109.608 0.153 0.000 0.851 C4 C2 #2 N2 1 1 9 0 110.349 108.194 2.155 0.114 1.136 C5 C2 #2 N2 1 1 9 0 106.846 108.194 -1.348 0.046 1.136 C2 C3 #3 N3 1 4 42 0 179.235 180.000 -0.765 0.006 0.463 C2 C4 #4 H3 1 1 5 0 111.258 110.549 0.709 0.007 0.636 C2 C4 #4 H4 1 1 5 0 111.763 110.549 1.214 0.020 0.636 C2 C4 #4 H5 1 1 5 0 111.101 110.549 0.552 0.004 0.636 H3 C4 #4 H4 5 1 5 0 107.114 108.836 -1.722 0.034 0.516 H3 C4 #4 H5 5 1 5 0 108.023 108.836 -0.813 0.008 0.516 H4 C4 #4 H5 5 1 5 0 107.374 108.836 -1.462 0.024 0.516 C2 C5 #5 H6 1 1 5 0 111.491 110.549 0.942 0.012 0.636 C2 C5 #5 H7 1 1 5 0 111.131 110.549 0.582 0.005 0.636 C2 C5 #5 H8 1 1 5 0 111.276 110.549 0.727 0.007 0.636 H6 C5 #5 H7 5 1 5 0 108.025 108.836 -0.811 0.007 0.516 H6 C5 #5 H8 5 1 5 0 107.508 108.836 -1.328 0.020 0.516 H7 C5 #5 H8 5 1 5 0 107.214 108.836 -1.622 0.030 0.516 C1 N1 #6 N2 3 9 9 1 112.200 108.355 3.845 0.438 1.390 C2 N2 #7 N1 1 9 9 0 114.914 110.005 4.909 0.666 1.306 C1 N4 #9 H1 3 10 28 0 119.501 120.277 -0.776 0.008 0.575 C1 N4 #9 H2 3 10 28 0 117.261 120.277 -3.016 0.117 0.575 H1 N4 #9 H2 28 10 28 0 120.050 115.630 4.420 0.181 0.435 TOTAL ANGLE STRAIN ENERGY = 3.4226 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 N4 9 3 10 1 112.613 -3.995 0.012 -0.037 0.300 N4 C1 #1 N1 10 3 9 1 112.613 -3.995 -0.008 0.024 0.300 N1 C1 #1 O1 9 3 7 2 127.393 0.309 0.012 0.003 0.300 O1 C1 #1 N1 7 3 9 2 127.393 0.309 0.005 0.001 0.300 N4 C1 #1 O1 10 3 7 0 119.994 -7.158 -0.008 0.050 0.353 O1 C1 #1 N4 7 3 10 0 119.994 -7.158 0.005 -0.070 0.771 C3 C2 #2 C4 4 1 1 0 111.036 0.771 0.021 0.012 0.300 C4 C2 #2 C3 1 1 4 0 111.036 0.771 0.023 0.014 0.300 C3 C2 #2 C5 4 1 1 0 109.539 -0.726 0.021 -0.011 0.300 C5 C2 #2 C3 1 1 4 0 109.539 -0.726 0.024 -0.013 0.300 C3 C2 #2 N2 4 1 9 0 109.213 2.463 0.021 0.039 0.300 N2 C2 #2 C3 9 1 4 0 109.213 2.463 0.023 0.043 0.300 C4 C2 #2 C5 1 1 1 0 109.761 0.153 0.023 0.002 0.206 C5 C2 #2 C4 1 1 1 0 109.761 0.153 0.024 0.002 0.206 C4 C2 #2 N2 1 1 9 0 110.349 2.155 0.023 0.038 0.300 N2 C2 #2 C4 9 1 1 0 110.349 2.155 0.023 0.038 0.300 C5 C2 #2 N2 1 1 9 0 106.846 -1.348 0.024 -0.025 0.300 N2 C2 #2 C5 9 1 1 0 106.846 -1.348 0.023 -0.024 0.300 C2 C4 #4 H3 1 1 5 0 111.258 0.709 0.023 0.009 0.227 H3 C4 #4 C2 5 1 1 0 111.258 0.709 0.003 0.000 0.070 C2 C4 #4 H4 1 1 5 0 111.763 1.214 0.023 0.016 0.227 H4 C4 #4 C2 5 1 1 0 111.763 1.214 0.003 0.001 0.070 C2 C4 #4 H5 1 1 5 0 111.101 0.552 0.023 0.007 0.227 H5 C4 #4 C2 5 1 1 0 111.101 0.552 0.003 0.000 0.070 H3 C4 #4 H4 5 1 5 0 107.114 -1.722 0.003 -0.002 0.115 H4 C4 #4 H3 5 1 5 0 107.114 -1.722 0.003 -0.002 0.115 H3 C4 #4 H5 5 1 5 0 108.023 -0.813 0.003 -0.001 0.115 H5 C4 #4 H3 5 1 5 0 108.023 -0.813 0.003 -0.001 0.115 H4 C4 #4 H5 5 1 5 0 107.374 -1.462 0.003 -0.001 0.115 H5 C4 #4 H4 5 1 5 0 107.374 -1.462 0.003 -0.001 0.115 C2 C5 #5 H6 1 1 5 0 111.491 0.942 0.024 0.013 0.227 H6 C5 #5 C2 5 1 1 0 111.491 0.942 0.003 0.001 0.070 C2 C5 #5 H7 1 1 5 0 111.131 0.582 0.024 0.008 0.227 H7 C5 #5 C2 5 1 1 0 111.131 0.582 0.003 0.000 0.070 C2 C5 #5 H8 1 1 5 0 111.276 0.727 0.024 0.010 0.227 H8 C5 #5 C2 5 1 1 0 111.276 0.727 0.004 0.001 0.070 H6 C5 #5 H7 5 1 5 0 108.025 -0.811 0.003 -0.001 0.115 H7 C5 #5 H6 5 1 5 0 108.025 -0.811 0.003 -0.001 0.115 H6 C5 #5 H8 5 1 5 0 107.508 -1.328 0.003 -0.001 0.115 H8 C5 #5 H6 5 1 5 0 107.508 -1.328 0.004 -0.002 0.115 H7 C5 #5 H8 5 1 5 0 107.214 -1.622 0.003 -0.001 0.115 H8 C5 #5 H7 5 1 5 0 107.214 -1.622 0.004 -0.002 0.115 C1 N1 #6 N2 3 9 9 1 112.200 3.845 0.012 0.036 0.300 N2 N1 #6 C1 9 9 3 1 112.200 3.845 0.010 0.028 0.300 C2 N2 #7 N1 1 9 9 0 114.914 4.909 0.023 0.086 0.300 N1 N2 #7 C2 9 9 1 0 114.914 4.909 0.010 0.035 0.300 C1 N4 #9 H1 3 10 28 0 119.501 -0.776 -0.008 0.002 0.137 H1 N4 #9 C1 28 10 3 0 119.501 -0.776 -0.007 0.001 0.066 C1 N4 #9 H2 3 10 28 0 117.261 -3.016 -0.008 0.008 0.137 H2 N4 #9 C1 28 10 3 0 117.261 -3.016 -0.006 0.003 0.066 H1 N4 #9 H2 28 10 28 0 120.050 4.420 -0.007 -0.006 0.081 H2 N4 #9 H1 28 10 28 0 120.050 4.420 -0.006 -0.005 0.081 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3238 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N4 O1 #10 9 3 10 7 0.000 0.000 0.130 N1 C1 O1 N4 #9 9 3 7 10 0.000 0.000 0.130 N4 C1 O1 N1 #6 10 3 7 9 0.000 0.000 0.130 C1 N4 H1 H2 #12 3 10 28 28 17.834 -0.132 -0.019 C1 N4 H2 H1 #11 3 10 28 28 -17.449 -0.127 -0.019 H1 N4 H2 C1 #1 28 10 28 3 17.935 -0.134 -0.019 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.3933 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #6 N2 #7 C2 3 9 9 1 0 179.356 0.002 0.000 12.000 0.000 C3 C2 #2 C4 #4 H3 4 1 1 5 0 62.556 0.001 0.000 0.000 0.300 C3 C2 #2 C4 #4 H4 4 1 1 5 0 -57.134 0.002 0.000 0.000 0.300 C3 C2 #2 C4 #4 H5 4 1 1 5 0 -177.047 0.002 0.000 0.000 0.300 C3 C2 #2 C5 #5 H6 4 1 1 5 0 -61.019 0.000 0.000 0.000 0.300 C3 C2 #2 C5 #5 H7 4 1 1 5 0 178.404 0.001 0.000 0.000 0.300 C3 C2 #2 C5 #5 H8 4 1 1 5 0 58.999 0.000 0.000 0.000 0.300 C3 C2 #2 N2 #7 N1 4 1 9 9 0 60.456 0.000 0.000 0.000 0.000 C4 C2 #2 C5 #5 H6 1 1 1 5 0 61.136 -0.009 0.639 -0.630 0.264 C4 C2 #2 C5 #5 H7 1 1 1 5 0 -59.440 0.015 0.639 -0.630 0.264 C4 C2 #2 C5 #5 H8 1 1 1 5 0 -178.845 0.000 0.639 -0.630 0.264 C4 C2 #2 N2 #7 N1 1 1 9 9 0 -61.866 0.000 0.000 0.000 0.000 C5 C2 #2 C4 #4 H3 1 1 1 5 0 -58.704 0.026 0.639 -0.630 0.264 C5 C2 #2 C4 #4 H4 1 1 1 5 0 -178.394 0.000 0.639 -0.630 0.264 C5 C2 #2 C4 #4 H5 1 1 1 5 0 61.693 -0.017 0.639 -0.630 0.264 C5 C2 #2 N2 #7 N1 1 1 9 9 0 178.854 0.000 0.000 0.000 0.000 N1 C1 #1 N4 #9 H1 9 3 10 28 2 -11.549 0.240 0.000 6.000 0.000 N1 C1 #1 N4 #9 H2 9 3 10 28 2 -171.396 0.134 0.000 6.000 0.000 N2 C2 #2 C4 #4 H3 9 1 1 5 0 -176.199 0.003 0.000 0.000 0.300 N2 C2 #2 C4 #4 H4 9 1 1 5 0 64.110 0.003 0.000 0.000 0.300 N2 C2 #2 C4 #4 H5 9 1 1 5 0 -55.803 0.004 0.000 0.000 0.300 N2 C2 #2 C5 #5 H6 9 1 1 5 0 -179.204 0.000 0.000 0.000 0.300 N2 C2 #2 C5 #5 H7 9 1 1 5 0 60.220 0.000 0.000 0.000 0.300 N2 C2 #2 C5 #5 H8 9 1 1 5 0 -59.185 0.000 0.000 0.000 0.300 N2 N1 #6 C1 #1 N4 9 9 3 10 1 161.728 0.177 0.000 1.800 0.000 N2 N1 #6 C1 #1 O1 9 9 3 7 1 -18.255 0.177 0.000 1.800 0.000 O1 C1 #1 N4 #9 H1 7 3 10 28 0 168.436 0.174 1.435 4.975 -0.454 O1 C1 #1 N4 #9 H2 7 3 10 28 0 8.588 1.106 1.435 4.975 -0.454 TOTAL TORSION STRAIN ENERGY = 2.0412 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -15.460 9.181 21.200 -12.019 -26.681 2.041 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #2 C1 #1 3.549 -0.011 0.266 -0.277 25.956 3.961 0.068 C3 #3 C1 #1 4.079 -0.067 0.066 -0.133 24.152 4.073 0.067 C4 #4 C1 #1 4.130 -0.064 0.040 -0.103 0.000 3.961 0.068 N1 #6 C3 #3 2.812 2.207 3.492 -1.286 -6.557 3.991 0.067 N1 #6 C4 #4 2.876 1.202 2.144 -0.942 0.000 3.867 0.069 N1 #6 C5 #5 3.576 -0.046 0.185 -0.231 0.000 3.867 0.069 N3 #8 C4 #4 3.491 -0.005 0.290 -0.294 0.000 3.914 0.070 N3 #8 C5 #5 3.470 0.006 0.312 -0.306 0.000 3.914 0.070 N3 #8 N1 #6 3.611 -0.059 0.156 -0.215 10.661 3.841 0.072 N3 #8 N2 #7 3.433 -0.008 0.291 -0.299 9.800 3.841 0.072 N4 #9 N2 #7 3.365 0.029 0.370 -0.341 14.353 3.841 0.072 O1 #10 C2 #2 4.096 -0.053 0.021 -0.074 -20.362 3.747 0.067 O1 #10 N2 #7 2.623 1.919 3.143 -1.224 13.064 3.655 0.072 H1 #11 N1 #6 2.428 -0.015 0.035 -0.050 -7.845 2.561 0.018 H2 #12 O1 #10 2.447 -0.019 0.019 -0.038 -21.037 2.443 0.019 H3 #13 C3 #3 2.775 0.484 0.843 -0.360 0.000 3.763 0.025 H3 #13 C5 #5 2.753 0.334 0.652 -0.318 0.000 3.599 0.028 H3 #13 N2 #7 3.432 -0.031 0.038 -0.069 0.000 3.489 0.031 H3 #13 N3 #8 3.607 -0.029 0.025 -0.055 0.000 3.563 0.030 H4 #14 C1 #1 3.920 -0.023 0.010 -0.033 0.000 3.633 0.027 H4 #14 C3 #3 2.741 0.563 0.952 -0.389 0.000 3.763 0.025 H4 #14 C5 #5 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H4 #14 N1 #6 2.684 0.342 0.684 -0.341 0.000 3.489 0.031 H4 #14 N2 #7 2.783 0.194 0.464 -0.270 0.000 3.489 0.031 H4 #14 N3 #8 3.561 -0.030 0.030 -0.060 0.000 3.563 0.030 H5 #15 C3 #3 3.437 -0.013 0.078 -0.091 0.000 3.763 0.025 H5 #15 C5 #5 2.775 0.298 0.601 -0.303 0.000 3.599 0.028 H5 #15 N1 #6 3.186 -0.016 0.097 -0.113 0.000 3.489 0.031 H5 #15 N2 #7 2.709 0.299 0.621 -0.322 0.000 3.489 0.031 H6 #16 C3 #3 2.740 0.566 0.957 -0.391 0.000 3.763 0.025 H6 #16 C4 #4 2.777 0.296 0.598 -0.302 0.000 3.599 0.028 H6 #16 N2 #7 3.395 -0.030 0.044 -0.074 0.000 3.489 0.031 H6 #16 N3 #8 3.563 -0.030 0.030 -0.059 0.000 3.563 0.030 H6 #16 H3 #13 2.571 0.017 0.127 -0.110 0.000 2.970 0.022 H7 #17 C3 #3 3.422 -0.011 0.082 -0.093 0.000 3.763 0.025 H7 #17 C4 #4 2.758 0.327 0.642 -0.315 0.000 3.599 0.028 H7 #17 N2 #7 2.678 0.354 0.700 -0.346 0.000 3.489 0.031 H7 #17 H3 #13 3.095 -0.020 0.013 -0.033 0.000 2.970 0.022 H7 #17 H5 #15 2.574 0.016 0.126 -0.109 0.000 2.970 0.022 H8 #18 C3 #3 2.721 0.615 1.023 -0.408 0.000 3.763 0.025 H8 #18 C4 #4 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H8 #18 N2 #7 2.672 0.365 0.717 -0.351 0.000 3.489 0.031 H8 #18 N3 #8 3.546 -0.030 0.032 -0.061 0.000 3.563 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-AMINO-1-(5-NITRO-2-PYRIDYLOXY)PYRIDINIUM CHLORIDE 981051421 New Structure Name/Conformational Index: TAJPUP RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OC=N O2 #2 O2N O3 #3 O2N N1 #4 NPD+ N2 #5 NPYD N3 #6 NC=C N4 #7 NO2 C1 #8 CB C2 #9 CB C3 #10 CB C4 #11 CB C5 #12 CB C6 #13 CB C7 #14 CB C8 #15 CB C9 #16 CB C10 #17 CB H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HNCC H9 #26 HNCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 6 O2 #2 32 O3 #3 32 N1 #4 58 N2 #5 38 N3 #6 40 N4 #7 45 C1 #8 37 C2 #9 37 C3 #10 37 C4 #11 37 C5 #12 37 C6 #13 37 C7 #14 37 C8 #15 37 C9 #16 37 C10 #17 37 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 28 H9 #26 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 O3 #3 0.000 N1 #4 1.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 0.162 O2 #2 -0.520 O3 #3 -0.520 N1 #4 0.033 N2 #5 -0.620 N3 #6 -0.900 N4 #7 0.907 C1 #8 0.211 C2 #9 -0.150 C3 #10 0.100 C4 #11 -0.150 C5 #12 0.211 C6 #13 0.393 C7 #14 -0.150 C8 #15 -0.150 C9 #16 0.133 C10 #17 0.160 H1 #18 0.150 H2 #19 0.150 H3 #20 0.150 H4 #21 0.150 H5 #22 0.150 H6 #23 0.150 H7 #24 0.150 H8 #25 0.400 H9 #26 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 80.83234 Bond Stretching 2.40759 Angle Bending 7.78585 Out-of-Plane Bending 0.72970 Stretch-Bend 1.35102 Bond Torsion Rotatable Bonds 15.06882 Ring Bonds 0.70042 Total Torsion 15.76924 Nonbonded vdW Repulsion 67.68683 vdW Attraction -30.57141 Net vdW 37.11542 Electrostatic 15.67353 RMS gradient = 2.85E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #4 6 58 0 1.395 1.380 0.015 0.074 4.792 O1 #1 C6 #13 6 37 0 1.393 1.376 0.017 0.117 5.614 O2 #2 N4 #7 32 45 0 1.237 1.233 0.004 0.010 9.420 O3 #3 N4 #7 32 45 0 1.237 1.233 0.004 0.012 9.420 N1 #4 C1 #8 58 37 0 1.342 1.326 0.016 0.129 7.432 N1 #4 C5 #12 58 37 0 1.342 1.326 0.016 0.129 7.432 N2 #5 C6 #13 38 37 0 1.355 1.333 0.022 0.188 5.737 N2 #5 C10 #17 38 37 0 1.362 1.333 0.029 0.325 5.737 N3 #6 C3 #10 40 37 0 1.391 1.398 -0.007 0.021 6.168 N3 #6 H8 #25 40 28 0 1.018 1.018 0.000 0.000 6.576 N3 #6 H9 #26 40 28 0 1.018 1.018 0.000 0.000 6.576 N4 #7 C9 #16 45 37 0 1.457 1.431 0.026 0.224 4.705 C1 #8 C2 #9 37 37 0 1.391 1.374 0.017 0.112 5.573 C1 #8 H1 #18 37 5 0 1.084 1.084 0.000 0.000 5.306 C2 #9 C3 #10 37 37 0 1.395 1.374 0.021 0.171 5.573 C2 #9 H2 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C3 #10 C4 #11 37 37 0 1.395 1.374 0.021 0.171 5.573 C4 #11 C5 #12 37 37 0 1.391 1.374 0.017 0.112 5.573 C4 #11 H3 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #12 H4 #21 37 5 0 1.084 1.084 0.000 0.000 5.306 C6 #13 C7 #14 37 37 0 1.389 1.374 0.015 0.084 5.573 C7 #14 C8 #15 37 37 0 1.397 1.374 0.023 0.195 5.573 C7 #14 H5 #22 37 5 0 1.086 1.084 0.002 0.002 5.306 C8 #15 C9 #16 37 37 0 1.398 1.374 0.024 0.225 5.573 C8 #15 H6 #23 37 5 0 1.090 1.084 0.006 0.012 5.306 C9 #16 C10 #17 37 37 0 1.388 1.374 0.014 0.076 5.573 C10 #17 H7 #24 37 5 0 1.089 1.084 0.005 0.010 5.306 TOTAL BOND STRAIN ENERGY = 2.4076 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #1 C6 58 6 37 0 113.214 108.274 4.940 0.830 1.607 O1 N1 #4 C1 6 58 37 0 118.321 114.370 3.951 0.456 1.371 O1 N1 #4 C5 6 58 37 0 118.322 114.370 3.952 0.457 1.371 C1 N1 #4 C5 37 58 37 0 123.117 122.710 0.407 0.004 0.996 C6 N2 #5 C10 37 38 37 0 116.803 115.406 1.397 0.046 1.085 C3 N3 #6 H8 37 40 28 0 116.529 110.288 6.241 0.541 0.662 C3 N3 #6 H9 37 40 28 0 116.532 110.288 6.244 0.541 0.662 H8 N3 #6 H9 28 40 28 0 111.305 109.160 2.145 0.056 0.560 O2 N4 #7 O3 32 45 32 0 125.240 128.036 -2.796 0.256 1.467 O2 N4 #7 C9 32 45 37 0 117.397 117.857 -0.460 0.006 1.298 O3 N4 #7 C9 32 45 37 0 117.363 117.857 -0.494 0.007 1.298 N1 C1 #8 C2 58 37 37 0 119.255 120.052 -0.797 0.014 1.014 N1 C1 #8 H1 58 37 5 0 117.687 113.316 4.371 0.284 0.699 C2 C1 #8 H1 37 37 5 0 123.056 120.571 2.485 0.075 0.563 C1 C2 #9 C3 37 37 37 0 119.750 119.977 -0.227 0.001 0.669 C1 C2 #9 H2 37 37 5 0 119.655 120.571 -0.916 0.010 0.563 C3 C2 #9 H2 37 37 5 0 120.593 120.571 0.022 0.000 0.563 N3 C3 #10 C2 40 37 37 0 120.170 121.633 -1.463 0.050 1.045 N3 C3 #10 C4 40 37 37 0 120.172 121.633 -1.461 0.049 1.045 C2 C3 #10 C4 37 37 37 0 118.685 119.977 -1.292 0.025 0.669 C3 C4 #11 C5 37 37 37 0 119.749 119.977 -0.228 0.001 0.669 C3 C4 #11 H3 37 37 5 0 120.597 120.571 0.026 0.000 0.563 C5 C4 #11 H3 37 37 5 0 119.653 120.571 -0.918 0.010 0.563 N1 C5 #12 C4 58 37 37 0 119.255 120.052 -0.797 0.014 1.014 N1 C5 #12 H4 58 37 5 0 117.680 113.316 4.364 0.283 0.699 C4 C5 #12 H4 37 37 5 0 123.062 120.571 2.491 0.075 0.563 O1 C6 #13 N2 6 37 38 0 118.558 115.886 2.672 0.203 1.324 O1 C6 #13 C7 6 37 37 0 117.501 116.495 1.006 0.021 0.968 N2 C6 #13 C7 38 37 37 0 123.940 126.139 -2.199 0.064 0.596 C6 C7 #14 C8 37 37 37 0 118.270 119.977 -1.707 0.043 0.669 C6 C7 #14 H5 37 37 5 0 121.538 120.571 0.967 0.011 0.563 C8 C7 #14 H5 37 37 5 0 120.193 120.571 -0.378 0.002 0.563 C7 C8 #15 C9 37 37 37 0 118.993 119.977 -0.984 0.014 0.669 C7 C8 #15 H6 37 37 5 0 119.761 120.571 -0.810 0.008 0.563 C9 C8 #15 H6 37 37 5 0 121.246 120.571 0.675 0.006 0.563 N4 C9 #16 C8 45 37 37 0 121.213 112.337 8.876 1.805 1.114 N4 C9 #16 C10 45 37 37 0 119.932 112.337 7.595 1.334 1.114 C8 C9 #16 C10 37 37 37 0 118.855 119.977 -1.122 0.019 0.669 N2 C10 #17 C9 38 37 37 0 123.139 126.139 -3.000 0.120 0.596 N2 C10 #17 H7 38 37 5 0 114.680 115.588 -0.908 0.013 0.693 C9 C10 #17 H7 37 37 5 0 122.181 120.571 1.610 0.032 0.563 TOTAL ANGLE STRAIN ENERGY = 7.7858 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #1 C6 58 6 37 0 113.214 4.940 0.015 0.056 0.300 C6 O1 #1 N1 37 6 58 0 113.214 4.940 0.017 0.064 0.300 O1 N1 #4 C1 6 58 37 0 118.321 3.951 0.015 0.044 0.300 C1 N1 #4 O1 37 58 6 0 118.321 3.951 0.016 0.047 0.300 O1 N1 #4 C5 6 58 37 0 118.322 3.952 0.015 0.044 0.300 C5 N1 #4 O1 37 58 6 0 118.322 3.952 0.016 0.047 0.300 C1 N1 #4 C5 37 58 37 0 123.117 0.407 0.016 0.005 0.300 C5 N1 #4 C1 37 58 37 0 123.117 0.407 0.016 0.005 0.300 C6 N2 #5 C10 37 38 37 0 116.803 1.397 0.022 -0.026 -0.342 C10 N2 #5 C6 37 38 37 0 116.803 1.397 0.029 -0.035 -0.342 C3 N3 #6 H8 37 40 28 0 116.529 6.241 -0.007 -0.045 0.423 H8 N3 #6 C3 28 40 37 0 116.529 6.241 0.000 -0.001 0.186 C3 N3 #6 H9 37 40 28 0 116.532 6.244 -0.007 -0.045 0.423 H9 N3 #6 C3 28 40 37 0 116.532 6.244 0.000 -0.001 0.186 H8 N3 #6 H9 28 40 28 0 111.305 2.145 0.000 0.000 0.094 H9 N3 #6 H8 28 40 28 0 111.305 2.145 0.000 0.000 0.094 O2 N4 #7 O3 32 45 32 0 125.240 -2.796 0.004 -0.008 0.300 O3 N4 #7 O2 32 45 32 0 125.240 -2.796 0.004 -0.009 0.300 O2 N4 #7 C9 32 45 37 0 117.397 -0.460 0.004 -0.001 0.300 C9 N4 #7 O2 37 45 32 0 117.397 -0.460 0.026 -0.009 0.300 O3 N4 #7 C9 32 45 37 0 117.363 -0.494 0.004 -0.002 0.300 C9 N4 #7 O3 37 45 32 0 117.363 -0.494 0.026 -0.010 0.300 N1 C1 #8 C2 58 37 37 0 119.255 -0.797 0.016 -0.009 0.300 C2 C1 #8 N1 37 37 58 0 119.255 -0.797 0.017 -0.010 0.300 N1 C1 #8 H1 58 37 5 0 117.687 4.371 0.016 0.052 0.300 H1 C1 #8 N1 5 37 58 0 117.687 4.371 0.000 0.000 0.100 C2 C1 #8 H1 37 37 5 0 123.056 2.485 0.017 0.026 0.250 H1 C1 #8 C2 5 37 37 0 123.056 2.485 0.000 -0.001 0.279 C1 C2 #9 C3 37 37 37 0 119.750 -0.227 0.017 0.004 -0.411 C3 C2 #9 C1 37 37 37 0 119.750 -0.227 0.021 0.005 -0.411 C1 C2 #9 H2 37 37 5 0 119.655 -0.916 0.017 -0.010 0.250 H2 C2 #9 C1 5 37 37 0 119.655 -0.916 0.003 -0.002 0.279 C3 C2 #9 H2 37 37 5 0 120.593 0.022 0.021 0.000 0.250 H2 C2 #9 C3 5 37 37 0 120.593 0.022 0.003 0.000 0.279 N3 C3 #10 C2 40 37 37 0 120.170 -1.463 -0.007 0.022 0.901 C2 C3 #10 N3 37 37 40 0 120.170 -1.463 0.021 -0.033 0.429 N3 C3 #10 C4 40 37 37 0 120.172 -1.461 -0.007 0.022 0.901 C4 C3 #10 N3 37 37 40 0 120.172 -1.461 0.021 -0.033 0.429 C2 C3 #10 C4 37 37 37 0 118.685 -1.292 0.021 0.028 -0.411 C4 C3 #10 C2 37 37 37 0 118.685 -1.292 0.021 0.028 -0.411 C3 C4 #11 C5 37 37 37 0 119.749 -0.228 0.021 0.005 -0.411 C5 C4 #11 C3 37 37 37 0 119.749 -0.228 0.017 0.004 -0.411 C3 C4 #11 H3 37 37 5 0 120.597 0.026 0.021 0.000 0.250 H3 C4 #11 C3 5 37 37 0 120.597 0.026 0.003 0.000 0.279 C5 C4 #11 H3 37 37 5 0 119.653 -0.918 0.017 -0.010 0.250 H3 C4 #11 C5 5 37 37 0 119.653 -0.918 0.003 -0.002 0.279 N1 C5 #12 C4 58 37 37 0 119.255 -0.797 0.016 -0.009 0.300 C4 C5 #12 N1 37 37 58 0 119.255 -0.797 0.017 -0.010 0.300 N1 C5 #12 H4 58 37 5 0 117.680 4.364 0.016 0.052 0.300 H4 C5 #12 N1 5 37 58 0 117.680 4.364 0.000 0.000 0.100 C4 C5 #12 H4 37 37 5 0 123.062 2.491 0.017 0.027 0.250 H4 C5 #12 C4 5 37 37 0 123.062 2.491 0.000 -0.001 0.279 O1 C6 #13 N2 6 37 38 0 118.558 2.672 0.017 0.035 0.300 N2 C6 #13 O1 38 37 6 0 118.558 2.672 0.022 0.044 0.300 O1 C6 #13 C7 6 37 37 0 117.501 1.006 0.017 0.036 0.830 C7 C6 #13 O1 37 37 6 0 117.501 1.006 0.015 0.013 0.339 N2 C6 #13 C7 38 37 37 0 123.940 -2.199 0.022 0.056 -0.466 C7 C6 #13 N2 37 37 38 0 123.940 -2.199 0.015 0.034 -0.424 C6 C7 #14 C8 37 37 37 0 118.270 -1.707 0.015 0.026 -0.411 C8 C7 #14 C6 37 37 37 0 118.270 -1.707 0.023 0.040 -0.411 C6 C7 #14 H5 37 37 5 0 121.538 0.967 0.015 0.009 0.250 H5 C7 #14 C6 5 37 37 0 121.538 0.967 0.002 0.002 0.279 C8 C7 #14 H5 37 37 5 0 120.193 -0.378 0.023 -0.005 0.250 H5 C7 #14 C8 5 37 37 0 120.193 -0.378 0.002 -0.001 0.279 C7 C8 #15 C9 37 37 37 0 118.993 -0.984 0.023 0.023 -0.411 C9 C8 #15 C7 37 37 37 0 118.993 -0.984 0.024 0.025 -0.411 C7 C8 #15 H6 37 37 5 0 119.761 -0.810 0.023 -0.011 0.250 H6 C8 #15 C7 5 37 37 0 119.761 -0.810 0.006 -0.003 0.279 C9 C8 #15 H6 37 37 5 0 121.246 0.675 0.024 0.010 0.250 H6 C8 #15 C9 5 37 37 0 121.246 0.675 0.006 0.003 0.279 N4 C9 #16 C8 45 37 37 0 121.213 8.876 0.026 0.176 0.300 C8 C9 #16 N4 37 37 45 0 121.213 8.876 0.024 0.162 0.300 N4 C9 #16 C10 45 37 37 0 119.932 7.595 0.026 0.151 0.300 C10 C9 #16 N4 37 37 45 0 119.932 7.595 0.014 0.080 0.300 C8 C9 #16 C10 37 37 37 0 118.855 -1.122 0.024 0.028 -0.411 C10 C9 #16 C8 37 37 37 0 118.855 -1.122 0.014 0.016 -0.411 N2 C10 #17 C9 38 37 37 0 123.139 -3.000 0.029 0.101 -0.466 C9 C10 #17 N2 37 37 38 0 123.139 -3.000 0.014 0.045 -0.424 N2 C10 #17 H7 38 37 5 0 114.680 -0.908 0.029 -0.026 0.389 H7 C10 #17 N2 5 37 38 0 114.680 -0.908 0.005 -0.003 0.267 C9 C10 #17 H7 37 37 5 0 122.181 1.610 0.014 0.014 0.250 H7 C10 #17 C9 5 37 37 0 122.181 1.610 0.005 0.006 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 1.3510 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 C1 C5 #12 6 58 37 37 -4.789 0.013 0.025 O1 N1 C5 C1 #8 6 58 37 37 4.789 0.013 0.025 C1 N1 C5 O1 #1 37 58 37 6 -5.034 0.014 0.025 C3 N3 H8 H9 #26 37 40 28 28 -39.506 0.137 0.004 C3 N3 H9 H8 #25 37 40 28 28 39.508 0.137 0.004 H8 N3 H9 C3 #10 28 40 28 37 -37.657 0.124 0.004 O2 N4 O3 C9 #16 32 45 32 37 0.000 0.000 0.150 O2 N4 C9 O3 #3 32 45 37 32 0.000 0.000 0.150 O3 N4 C9 O2 #2 32 45 37 32 0.000 0.000 0.150 N1 C1 C2 H1 #18 58 37 37 5 0.424 0.000 0.035 N1 C1 H1 C2 #9 58 37 5 37 -0.418 0.000 0.035 C2 C1 H1 N1 #4 37 37 5 58 0.442 0.000 0.035 C1 C2 C3 H2 #19 37 37 37 5 0.343 0.000 0.015 C1 C2 H2 C3 #10 37 37 5 37 -0.342 0.000 0.015 C3 C2 H2 C1 #8 37 37 5 37 0.346 0.000 0.015 N3 C3 C2 C4 #11 40 37 37 37 9.864 0.098 0.046 N3 C3 C4 C2 #9 40 37 37 37 -9.864 0.098 0.046 C2 C3 C4 N3 #6 37 37 37 40 9.720 0.095 0.046 C3 C4 C5 H3 #20 37 37 37 5 0.346 0.000 0.015 C3 C4 H3 C5 #12 37 37 5 37 -0.349 0.000 0.015 C5 C4 H3 C3 #10 37 37 5 37 0.346 0.000 0.015 N1 C5 C4 H4 #21 58 37 37 5 -0.424 0.000 0.035 N1 C5 H4 C4 #11 58 37 5 37 0.418 0.000 0.035 C4 C5 H4 N1 #4 37 37 5 58 -0.442 0.000 0.035 O1 C6 N2 C7 #14 6 37 38 37 0.000 0.000 0.035 O1 C6 C7 N2 #5 6 37 37 38 0.000 0.000 0.035 N2 C6 C7 O1 #1 38 37 37 6 0.000 0.000 0.035 C6 C7 C8 H5 #22 37 37 37 5 0.000 0.000 0.015 C6 C7 H5 C8 #15 37 37 5 37 0.000 0.000 0.015 C8 C7 H5 C6 #13 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H6 #23 37 37 37 5 0.000 0.000 0.015 C7 C8 H6 C9 #16 37 37 5 37 0.000 0.000 0.015 C9 C8 H6 C7 #14 37 37 5 37 0.000 0.000 0.015 N4 C9 C8 C10 #17 45 37 37 37 0.000 0.000 0.035 N4 C9 C10 C8 #15 45 37 37 37 0.000 0.000 0.035 C8 C9 C10 N4 #7 37 37 37 45 0.000 0.000 0.035 N2 C10 C9 H7 #24 38 37 37 5 0.000 0.000 0.046 N2 C10 H7 C9 #16 38 37 5 37 0.000 0.000 0.046 C9 C10 H7 N2 #5 37 37 5 38 0.000 0.000 0.046 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7297 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #4 C1 #8 C2 6 58 37 37 0 176.647 0.021 0.000 6.000 0.000 O1 N1 #4 C1 #8 H1 6 58 37 5 0 -2.874 0.015 0.000 6.000 0.000 O1 N1 #4 C5 #12 C4 6 58 37 37 0 -176.649 0.021 0.000 6.000 0.000 O1 N1 #4 C5 #12 H4 6 58 37 5 0 2.872 0.015 0.000 6.000 0.000 O1 C6 #13 N2 #5 C10 6 37 38 37 0 179.999 0.000 0.000 7.000 0.000 O1 C6 #13 C7 #14 C8 6 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 O1 C6 #13 C7 #14 H5 6 37 37 5 0 0.008 0.000 0.000 7.000 0.000 O2 N4 #7 C9 #16 C8 32 45 37 37 0 0.001 0.000 0.000 1.800 0.000 O2 N4 #7 C9 #16 C10 32 45 37 37 0 179.997 0.000 0.000 1.800 0.000 O3 N4 #7 C9 #16 C8 32 45 37 37 0 -179.998 0.000 0.000 1.800 0.000 O3 N4 #7 C9 #16 C10 32 45 37 37 0 -0.002 0.000 0.000 1.800 0.000 N1 O1 #1 C6 #13 N2 58 6 37 38 0 0.005 0.000 0.000 3.200 0.000 N1 O1 #1 C6 #13 C7 58 6 37 37 0 179.997 0.000 0.000 3.200 0.000 N1 C1 #8 C2 #9 C3 58 37 37 37 0 1.094 0.003 0.000 7.000 0.000 N1 C1 #8 C2 #9 H2 58 37 37 5 0 -178.511 0.005 0.000 7.000 0.000 N1 C5 #12 C4 #11 C3 58 37 37 37 0 -1.091 0.003 0.000 7.000 0.000 N1 C5 #12 C4 #11 H3 58 37 37 5 0 178.510 0.005 0.000 7.000 0.000 N2 C6 #13 C7 #14 C8 38 37 37 37 0 -0.009 0.000 0.000 7.000 0.000 N2 C6 #13 C7 #14 H5 38 37 37 5 0 179.999 0.000 0.000 7.000 0.000 N2 C10 #17 C9 #16 N4 38 37 37 45 0 -179.998 0.000 0.000 7.000 0.000 N2 C10 #17 C9 #16 C8 38 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 N3 C3 #10 C2 #9 C1 40 37 37 37 0 -173.098 0.101 0.000 7.000 0.000 N3 C3 #10 C2 #9 H2 40 37 37 5 0 6.504 0.090 0.000 7.000 0.000 N3 C3 #10 C4 #11 C5 40 37 37 37 0 173.096 0.101 0.000 7.000 0.000 N3 C3 #10 C4 #11 H3 40 37 37 5 0 -6.502 0.090 0.000 7.000 0.000 N4 C9 #16 C8 #15 C7 45 37 37 37 0 179.996 0.000 0.000 7.000 0.000 N4 C9 #16 C8 #15 H6 45 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 N4 C9 #16 C10 #17 H7 45 37 37 5 0 0.007 0.000 0.000 7.000 0.000 C1 N1 #4 O1 #1 C6 37 58 6 37 0 92.719 3.592 0.000 3.600 0.000 C1 N1 #4 C5 #12 C4 37 58 37 37 0 -2.370 0.010 0.000 6.000 0.000 C1 N1 #4 C5 #12 H4 37 58 37 5 0 177.151 0.015 0.000 6.000 0.000 C1 C2 #9 C3 #10 C4 37 37 37 37 0 -4.359 0.040 0.000 7.000 0.000 C2 C1 #8 N1 #4 C5 37 37 58 37 0 2.368 0.010 0.000 6.000 0.000 C2 C3 #10 N3 #6 H8 37 37 40 28 0 -163.058 0.857 0.715 2.628 3.355 C2 C3 #10 N3 #6 H9 37 37 40 28 0 -28.378 3.085 0.715 2.628 3.355 C2 C3 #10 C4 #11 C5 37 37 37 37 0 4.357 0.040 0.000 7.000 0.000 C2 C3 #10 C4 #11 H3 37 37 37 5 0 -175.241 0.048 0.000 7.000 0.000 C3 C2 #9 C1 #8 H1 37 37 37 5 0 -179.412 0.001 0.000 7.000 0.000 C3 C4 #11 C5 #12 H4 37 37 37 5 0 179.415 0.001 0.000 7.000 0.000 C4 C3 #10 N3 #6 H8 37 37 40 28 0 28.372 3.086 0.715 2.628 3.355 C4 C3 #10 N3 #6 H9 37 37 40 28 0 163.051 0.857 0.715 2.628 3.355 C4 C3 #10 C2 #9 H2 37 37 37 5 0 175.243 0.048 0.000 7.000 0.000 C5 N1 #4 O1 #1 C6 37 58 6 37 0 -92.723 3.592 0.000 3.600 0.000 C5 N1 #4 C1 #8 H1 37 58 37 5 0 -177.153 0.015 0.000 6.000 0.000 C6 N2 #5 C10 #17 C9 37 38 37 37 0 -0.002 0.000 0.000 7.000 0.000 C6 N2 #5 C10 #17 H7 37 38 37 5 0 179.993 0.000 0.000 7.000 0.000 C6 C7 #14 C8 #15 C9 37 37 37 37 0 0.004 0.000 0.000 7.000 0.000 C6 C7 #14 C8 #15 H6 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C7 C6 #13 N2 #5 C10 37 37 38 37 0 0.008 0.000 0.000 7.000 0.000 C7 C8 #15 C9 #16 C10 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C8 C9 #16 C10 #17 H7 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C9 C8 #15 C7 #14 H5 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C10 C9 #16 C8 #15 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 H1 C1 #8 C2 #9 H2 5 37 37 5 0 0.983 0.002 0.000 7.000 0.000 H3 C4 #11 C5 #12 H4 5 37 37 5 0 -0.984 0.002 0.000 7.000 0.000 H5 C7 #14 C8 #15 H6 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 15.7692 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 67.858 37.115 67.687 -30.571 15.674 15.069 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #5 O3 #3 4.082 -0.056 0.019 -0.075 25.908 3.680 0.074 N2 #5 N1 #4 2.592 2.579 4.032 -1.452 -1.928 3.708 0.072 N3 #6 N1 #4 4.125 -0.058 0.024 -0.082 -2.362 3.791 0.071 N4 #7 N2 #5 3.735 -0.065 0.119 -0.184 -36.997 3.895 0.070 C1 #8 N2 #5 3.192 0.396 0.957 -0.561 -13.398 3.995 0.065 C1 #8 N3 #6 3.680 -0.027 0.228 -0.256 -12.680 4.055 0.068 C2 #9 O1 #1 3.627 -0.039 0.175 -0.214 -1.651 3.936 0.063 C2 #9 N2 #5 4.167 -0.061 0.038 -0.099 7.324 3.995 0.065 C3 #10 O1 #1 4.133 -0.058 0.033 -0.091 1.290 3.936 0.063 C3 #10 N1 #4 2.739 2.683 4.103 -1.420 0.295 3.975 0.064 C3 #10 N2 #5 4.564 -0.043 0.011 -0.055 -4.462 3.995 0.065 C4 #11 O1 #1 3.627 -0.039 0.175 -0.214 -1.651 3.936 0.063 C4 #11 N2 #5 4.167 -0.061 0.038 -0.099 7.324 3.995 0.065 C4 #11 C1 #8 2.757 4.518 6.538 -2.021 -2.809 4.193 0.068 C5 #12 N2 #5 3.192 0.396 0.957 -0.561 -13.398 3.995 0.065 C5 #12 N3 #6 3.680 -0.027 0.228 -0.256 -12.680 4.055 0.068 C5 #12 C2 #9 2.757 4.518 6.539 -2.021 -2.809 4.193 0.068 C6 #13 N4 #7 4.189 -0.068 0.055 -0.123 27.890 4.115 0.069 C6 #13 C1 #8 3.137 1.093 1.981 -0.888 6.473 4.193 0.068 C6 #13 C2 #9 4.380 -0.063 0.039 -0.102 -4.414 4.193 0.068 C6 #13 C4 #11 4.380 -0.063 0.039 -0.102 -4.413 4.193 0.068 C6 #13 C5 #12 3.137 1.093 1.981 -0.888 6.473 4.193 0.068 C7 #14 O2 #2 4.147 -0.059 0.035 -0.094 6.172 3.955 0.064 C7 #14 N1 #4 3.605 -0.025 0.218 -0.243 -0.337 3.975 0.064 C7 #14 N4 #7 3.755 -0.034 0.218 -0.251 -8.904 4.115 0.069 C7 #14 C1 #8 4.381 -0.063 0.039 -0.102 -2.372 4.193 0.068 C7 #14 C5 #12 4.381 -0.063 0.039 -0.102 -2.372 4.193 0.068 C8 #15 O1 #1 3.652 -0.044 0.161 -0.204 -1.640 3.936 0.063 C8 #15 O2 #2 2.753 2.420 3.755 -1.335 6.931 3.955 0.064 C8 #15 O3 #3 3.582 -0.024 0.222 -0.245 5.348 3.955 0.064 C8 #15 N2 #5 2.809 2.208 3.481 -1.273 8.103 3.995 0.065 C9 #16 O1 #1 4.125 -0.058 0.034 -0.092 1.719 3.936 0.063 C9 #16 C6 #13 2.732 4.912 7.050 -2.138 4.673 4.193 0.068 C10 #17 O1 #1 3.591 -0.030 0.198 -0.228 1.779 3.936 0.063 C10 #17 O2 #2 3.562 -0.017 0.238 -0.255 -5.737 3.955 0.064 C10 #17 O3 #3 2.721 2.740 4.178 -1.439 -7.479 3.955 0.064 C10 #17 N1 #4 3.954 -0.064 0.069 -0.133 0.438 3.975 0.064 C10 #17 C1 #8 4.470 -0.060 0.030 -0.089 2.480 4.193 0.068 C10 #17 C5 #12 4.470 -0.060 0.030 -0.089 2.480 4.193 0.068 C10 #17 C7 #14 2.745 4.699 6.774 -2.075 -2.139 4.193 0.068 H1 #18 O1 #1 2.522 0.473 0.896 -0.423 2.360 3.325 0.035 H1 #18 N2 #5 3.370 -0.031 0.043 -0.075 -9.031 3.450 0.032 H1 #18 C3 #10 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025 H1 #18 C4 #11 3.838 -0.024 0.021 -0.045 -1.922 3.793 0.025 H1 #18 C5 #12 3.314 0.012 0.130 -0.118 2.343 3.793 0.025 H1 #18 C6 #13 3.162 0.064 0.225 -0.160 6.087 3.793 0.025 H2 #19 N1 #4 3.340 -0.032 0.043 -0.075 0.364 3.409 0.033 H2 #19 N3 #6 2.664 0.483 0.873 -0.391 -12.389 3.563 0.030 H2 #19 C4 #11 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H2 #19 C5 #12 3.843 -0.024 0.021 -0.045 2.700 3.793 0.025 H2 #19 H1 #18 2.520 0.035 0.161 -0.125 2.180 2.970 0.022 H3 #20 N1 #4 3.340 -0.032 0.043 -0.075 0.364 3.409 0.033 H3 #20 N3 #6 2.664 0.482 0.873 -0.391 -12.389 3.563 0.030 H3 #20 C1 #8 3.843 -0.024 0.021 -0.045 2.700 3.793 0.025 H3 #20 C2 #9 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H4 #21 O1 #1 2.522 0.473 0.896 -0.423 2.360 3.325 0.035 H4 #21 N2 #5 3.370 -0.031 0.043 -0.075 -9.031 3.450 0.032 H4 #21 C1 #8 3.314 0.012 0.130 -0.118 2.343 3.793 0.025 H4 #21 C2 #9 3.838 -0.024 0.021 -0.045 -1.922 3.793 0.025 H4 #21 C3 #10 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025 H4 #21 C6 #13 3.162 0.064 0.225 -0.160 6.087 3.793 0.025 H4 #21 H3 #20 2.520 0.035 0.161 -0.125 2.180 2.970 0.022 H5 #22 O1 #1 2.619 0.272 0.604 -0.332 2.275 3.325 0.035 H5 #22 N2 #5 3.401 -0.032 0.038 -0.070 -6.712 3.450 0.032 H5 #22 C9 #16 3.397 -0.004 0.097 -0.101 1.441 3.793 0.025 H5 #22 C10 #17 3.831 -0.024 0.022 -0.046 2.053 3.793 0.025 H6 #23 O2 #2 2.486 0.657 1.148 -0.491 -10.212 3.368 0.034 H6 #23 N4 #7 2.737 0.460 0.829 -0.369 12.158 3.667 0.028 H6 #23 C6 #13 3.382 -0.001 0.102 -0.104 4.272 3.793 0.025 H6 #23 C10 #17 3.398 -0.004 0.097 -0.101 1.734 3.793 0.025 H6 #23 H5 #22 2.484 0.052 0.190 -0.138 2.212 2.970 0.022 H7 #24 O3 #3 2.453 0.774 1.309 -0.535 -10.347 3.368 0.034 H7 #24 N4 #7 2.717 0.506 0.892 -0.386 12.247 3.667 0.028 H7 #24 C6 #13 3.275 0.022 0.150 -0.128 4.409 3.793 0.025 H7 #24 C7 #14 3.833 -0.024 0.021 -0.046 -1.924 3.793 0.025 H7 #24 C8 #15 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H8 #25 C2 #9 3.297 -0.030 0.047 -0.077 -4.464 3.403 0.031 H8 #25 C4 #11 2.615 0.350 0.695 -0.345 -5.607 3.403 0.031 H8 #25 H3 #20 2.453 0.007 0.105 -0.098 7.961 2.792 0.021 H9 #26 C2 #9 2.615 0.350 0.695 -0.345 -5.607 3.403 0.031 H9 #26 C4 #11 3.297 -0.030 0.047 -0.077 -4.464 3.403 0.031 H9 #26 H2 #19 2.453 0.007 0.105 -0.098 7.961 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM N-(1-CARBOXYMETHYL-4-(1,2,4-TRIAZOLIO))-PHENYLACETAM 981051421 New Structure Name/Conformational Index: TAJSUS RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CO2M C2 #2 CR C3 #3 C5 C4 #4 CIM+ C5 #5 C=N C6 #6 CR C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CB C12 #12 CB N1 #13 NIM+ N2 #14 N5 N3 #15 NIM+ N4 #16 N=C O1 #17 O2CM O2 #18 O2CM O3 #19 OM2 H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 41 C2 #2 1 C3 #3 78 C4 #4 80 C5 #5 3 C6 #6 1 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 37 C12 #12 37 N1 #13 81 N2 #14 79 N3 #15 81 N4 #16 9 O1 #17 32 O2 #18 32 O3 #19 35 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.500 N2 #14 0.000 N3 #15 0.500 N4 #16 0.000 O1 #17 -0.500 O2 #18 -0.500 O3 #19 -1.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.906 C2 #2 0.408 C3 #3 0.503 C4 #4 0.650 C5 #5 0.250 C6 #6 0.204 C7 #7 -0.143 C8 #8 -0.150 C9 #9 -0.150 C10 #10 -0.150 C11 #11 -0.150 C12 #12 -0.150 N1 #13 -0.457 N2 #14 -0.260 N3 #15 -0.458 N4 #16 -0.242 O1 #17 -0.900 O2 #18 -0.900 O3 #19 -0.861 H1 #20 0.000 H2 #21 0.000 H3 #22 0.150 H4 #23 0.150 H5 #24 0.000 H6 #25 0.000 H7 #26 0.150 H8 #27 0.150 H9 #28 0.150 H10 #29 0.150 H11 #30 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 91.68007 Bond Stretching 4.22650 Angle Bending 11.11829 Out-of-Plane Bending 0.05985 Stretch-Bend 0.12418 Bond Torsion Rotatable Bonds 7.39067 Ring Bonds 0.09152 Total Torsion 7.48219 Nonbonded vdW Repulsion 65.01954 vdW Attraction -32.14387 Net vdW 32.87567 Electrostatic 35.79340 RMS gradient = 3.51E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 41 1 0 1.544 1.510 0.034 0.297 3.830 C1 #1 O1 #17 41 32 0 1.265 1.261 0.004 0.012 9.756 C1 #1 O2 #18 41 32 0 1.265 1.261 0.004 0.011 9.756 C2 #2 N1 #13 1 81 0 1.462 1.441 0.021 0.134 4.512 C2 #2 H1 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #2 H2 #21 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #3 N2 #14 78 79 0 1.285 1.287 -0.002 0.003 8.890 C3 #3 N3 #15 78 81 0 1.360 1.381 -0.021 0.164 5.046 C3 #3 H3 #22 78 5 0 1.077 1.080 -0.003 0.004 5.506 C4 #4 N1 #13 80 81 0 1.350 1.335 0.015 0.123 8.237 C4 #4 N3 #15 80 81 0 1.344 1.335 0.009 0.045 8.237 C4 #4 H4 #23 80 5 0 1.082 1.076 0.006 0.016 5.633 C5 #5 C6 #6 3 1 0 1.551 1.492 0.059 0.946 4.190 C5 #5 N4 #16 3 9 0 1.313 1.290 0.023 0.372 10.077 C5 #5 O3 #19 3 35 0 1.254 1.237 0.017 0.230 11.012 C6 #6 C7 #7 1 37 0 1.516 1.486 0.030 0.311 4.957 C6 #6 H5 #24 1 5 0 1.098 1.093 0.005 0.010 4.766 C6 #6 H6 #25 1 5 0 1.098 1.093 0.005 0.009 4.766 C7 #7 C8 #8 37 37 0 1.402 1.374 0.028 0.288 5.573 C7 #7 C12 #12 37 37 0 1.402 1.374 0.028 0.289 5.573 C8 #8 C9 #9 37 37 0 1.397 1.374 0.023 0.195 5.573 C8 #8 H7 #26 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #9 C10 #10 37 37 0 1.394 1.374 0.020 0.155 5.573 C9 #9 H8 #27 37 5 0 1.086 1.084 0.002 0.001 5.306 C10 #10 C11 #11 37 37 0 1.394 1.374 0.020 0.148 5.573 C10 #10 H9 #28 37 5 0 1.086 1.084 0.002 0.001 5.306 C11 #11 C12 #12 37 37 0 1.395 1.374 0.021 0.177 5.573 C11 #11 H10 #29 37 5 0 1.086 1.084 0.002 0.002 5.306 C12 #12 H11 #30 37 5 0 1.089 1.084 0.005 0.011 5.306 N1 #13 N2 #14 81 79 0 1.377 1.356 0.021 0.136 4.305 N3 #15 N4 #16 81 9 1 1.400 1.378 0.022 0.125 3.909 TOTAL BOND STRAIN ENERGY = 4.2265 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 41 32 0 115.830 114.689 1.141 0.034 1.209 C2 C1 #1 O2 1 41 32 0 114.879 114.689 0.190 0.001 1.209 O1 C1 #1 O2 32 41 32 0 129.288 130.600 -1.312 0.045 1.181 C1 C2 #2 N1 41 1 81 0 115.891 110.553 5.338 0.657 1.093 C1 C2 #2 H1 41 1 5 0 108.286 108.904 -0.618 0.004 0.525 C1 C2 #2 H2 41 1 5 0 108.762 108.904 -0.142 0.000 0.525 N1 C2 #2 H1 81 1 5 0 107.124 107.870 -0.746 0.009 0.721 N1 C2 #2 H2 81 1 5 0 108.530 107.870 0.660 0.007 0.721 H1 C2 #2 H2 5 1 5 0 107.991 108.836 -0.845 0.008 0.516 N2 C3 #3 N3 79 78 81 0 114.074 114.792 -0.718 0.014 1.217 N2 C3 #3 H3 79 78 5 0 128.050 122.000 6.050 0.474 0.617 N3 C3 #3 H3 81 78 5 0 117.856 109.881 7.975 0.714 0.542 N1 C4 #4 N3 81 80 81 0 105.391 108.609 -3.218 0.280 1.205 N1 C4 #4 H4 81 80 5 0 127.082 125.682 1.400 0.028 0.651 N3 C4 #4 H4 81 80 5 0 127.526 125.682 1.844 0.048 0.651 C6 C5 #5 N4 1 3 9 0 112.078 119.788 -7.710 1.343 0.978 C6 C5 #5 O3 1 3 35 0 116.625 122.808 -6.183 0.925 1.058 N4 C5 #5 O3 9 3 35 0 131.270 134.470 -3.200 0.242 1.054 C5 C6 #6 C7 3 1 37 0 113.494 109.833 3.661 0.290 1.011 C5 C6 #6 H5 3 1 5 0 107.187 108.385 -1.198 0.021 0.650 C5 C6 #6 H6 3 1 5 0 111.036 108.385 2.651 0.098 0.650 C7 C6 #6 H5 37 1 5 0 110.039 109.491 0.548 0.004 0.627 C7 C6 #6 H6 37 1 5 0 108.407 109.491 -1.084 0.016 0.627 H5 C6 #6 H6 5 1 5 0 106.446 108.836 -2.390 0.066 0.516 C6 C7 #7 C8 1 37 37 0 120.724 120.419 0.305 0.002 0.803 C6 C7 #7 C12 1 37 37 0 120.372 120.419 -0.047 0.000 0.803 C8 C7 #7 C12 37 37 37 0 118.891 119.977 -1.086 0.017 0.669 C7 C8 #8 C9 37 37 37 0 120.481 119.977 0.504 0.004 0.669 C7 C8 #8 H7 37 37 5 0 120.080 120.571 -0.491 0.003 0.563 C9 C8 #8 H7 37 37 5 0 119.437 120.571 -1.134 0.016 0.563 C8 C9 #9 C10 37 37 37 0 120.083 119.977 0.106 0.000 0.669 C8 C9 #9 H8 37 37 5 0 119.874 120.571 -0.697 0.006 0.563 C10 C9 #9 H8 37 37 5 0 120.042 120.571 -0.529 0.003 0.563 C9 C10 #10 C11 37 37 37 0 119.917 119.977 -0.060 0.000 0.669 C9 C10 #10 H9 37 37 5 0 120.173 120.571 -0.398 0.002 0.563 C11 C10 #10 H9 37 37 5 0 119.909 120.571 -0.662 0.005 0.563 C10 C11 #11 C12 37 37 37 0 120.031 119.977 0.054 0.000 0.669 C10 C11 #11 H10 37 37 5 0 120.364 120.571 -0.207 0.001 0.563 C12 C11 #11 H10 37 37 5 0 119.603 120.571 -0.968 0.012 0.563 C7 C12 #12 C11 37 37 37 0 120.594 119.977 0.617 0.006 0.669 C7 C12 #12 H11 37 37 5 0 119.727 120.571 -0.844 0.009 0.563 C11 C12 #12 H11 37 37 5 0 119.673 120.571 -0.898 0.010 0.563 C2 N1 #13 C4 1 81 80 0 127.984 126.324 1.660 0.053 0.895 C2 N1 #13 N2 1 81 79 0 120.147 116.113 4.034 0.397 1.144 C4 N1 #13 N2 80 81 79 0 111.848 107.936 3.912 0.450 1.379 C3 N2 #14 N1 78 79 81 0 102.582 102.043 0.539 0.010 1.569 C3 N3 #15 C4 78 81 80 0 105.998 110.556 -4.558 0.450 0.957 C3 N3 #15 N4 78 81 9 1 126.885 124.270 2.615 0.149 1.015 C4 N3 #15 N4 80 81 9 1 126.996 120.028 6.968 1.120 1.106 C5 N4 #16 N3 3 9 81 1 111.369 101.581 9.788 3.066 1.567 TOTAL ANGLE STRAIN ENERGY = 11.1183 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 41 32 0 115.830 1.141 0.034 0.049 0.503 O1 C1 #1 C2 32 41 1 0 115.830 1.141 0.004 0.011 0.943 C2 C1 #1 O2 1 41 32 0 114.879 0.190 0.034 0.008 0.503 O2 C1 #1 C2 32 41 1 0 114.879 0.190 0.004 0.002 0.943 O1 C1 #1 O2 32 41 32 0 129.288 -1.312 0.004 -0.009 0.652 O2 C1 #1 O1 32 41 32 0 129.288 -1.312 0.004 -0.009 0.652 C1 C2 #2 N1 41 1 81 0 115.891 5.338 0.034 0.136 0.300 N1 C2 #2 C1 81 1 41 0 115.891 5.338 0.021 0.084 0.300 C1 C2 #2 H1 41 1 5 0 108.286 -0.618 0.034 -0.006 0.118 H1 C2 #2 C1 5 1 41 0 108.286 -0.618 0.003 0.000 0.093 C1 C2 #2 H2 41 1 5 0 108.762 -0.142 0.034 -0.001 0.118 H2 C2 #2 C1 5 1 41 0 108.762 -0.142 0.003 0.000 0.093 N1 C2 #2 H1 81 1 5 0 107.124 -0.746 0.021 -0.012 0.300 H1 C2 #2 N1 5 1 81 0 107.124 -0.746 0.003 -0.001 0.100 N1 C2 #2 H2 81 1 5 0 108.530 0.660 0.021 0.010 0.300 H2 C2 #2 N1 5 1 81 0 108.530 0.660 0.003 0.001 0.100 H1 C2 #2 H2 5 1 5 0 107.991 -0.845 0.003 -0.001 0.115 H2 C2 #2 H1 5 1 5 0 107.991 -0.845 0.003 -0.001 0.115 N2 C3 #3 N3 79 78 81 0 114.074 -0.718 -0.002 0.001 0.300 N3 C3 #3 N2 81 78 79 0 114.074 -0.718 -0.021 0.011 0.300 N2 C3 #3 H3 79 78 5 0 128.050 6.050 -0.002 -0.010 0.300 H3 C3 #3 N2 5 78 79 0 128.050 6.050 -0.003 -0.005 0.100 N3 C3 #3 H3 81 78 5 0 117.856 7.975 -0.021 -0.104 0.250 H3 C3 #3 N3 5 78 81 0 117.856 7.975 -0.003 -0.005 0.083 N1 C4 #4 N3 81 80 81 0 105.391 -3.218 0.015 -0.086 0.732 N3 C4 #4 N1 81 80 81 0 105.391 -3.218 0.009 -0.052 0.732 N1 C4 #4 H4 81 80 5 0 127.082 1.400 0.015 0.035 0.691 H4 C4 #4 N1 5 80 81 0 127.082 1.400 0.006 -0.002 -0.101 N3 C4 #4 H4 81 80 5 0 127.526 1.844 0.009 0.028 0.691 H4 C4 #4 N3 5 80 81 0 127.526 1.844 0.006 -0.003 -0.101 C6 C5 #5 N4 1 3 9 0 112.078 -7.710 0.059 -0.345 0.300 N4 C5 #5 C6 9 3 1 0 112.078 -7.710 0.023 -0.135 0.300 C6 C5 #5 O3 1 3 35 0 116.625 -6.183 0.059 -0.277 0.300 O3 C5 #5 C6 35 3 1 0 116.625 -6.183 0.017 -0.081 0.300 N4 C5 #5 O3 9 3 35 0 131.270 -3.200 0.023 -0.056 0.300 O3 C5 #5 N4 35 3 9 0 131.270 -3.200 0.017 -0.042 0.300 C5 C6 #6 C7 3 1 37 0 113.494 3.661 0.059 0.164 0.300 C7 C6 #6 C5 37 1 3 0 113.494 3.661 0.030 0.084 0.300 C5 C6 #6 H5 3 1 5 0 107.187 -1.198 0.059 -0.028 0.157 H5 C6 #6 C5 5 1 3 0 107.187 -1.198 0.005 -0.002 0.115 C5 C6 #6 H6 3 1 5 0 111.036 2.651 0.059 0.062 0.157 H6 C6 #6 C5 5 1 3 0 111.036 2.651 0.005 0.004 0.115 C7 C6 #6 H5 37 1 5 0 110.039 0.548 0.030 0.012 0.287 H5 C6 #6 C7 5 1 37 0 110.039 0.548 0.005 0.001 0.074 C7 C6 #6 H6 37 1 5 0 108.407 -1.084 0.030 -0.024 0.287 H6 C6 #6 C7 5 1 37 0 108.407 -1.084 0.005 -0.001 0.074 H5 C6 #6 H6 5 1 5 0 106.446 -2.390 0.005 -0.004 0.115 H6 C6 #6 H5 5 1 5 0 106.446 -2.390 0.005 -0.004 0.115 C6 C7 #7 C8 1 37 37 0 120.724 0.305 0.030 0.011 0.485 C8 C7 #7 C6 37 37 1 0 120.724 0.305 0.028 0.007 0.311 C6 C7 #7 C12 1 37 37 0 120.372 -0.047 0.030 -0.002 0.485 C12 C7 #7 C6 37 37 1 0 120.372 -0.047 0.028 -0.001 0.311 C8 C7 #7 C12 37 37 37 0 118.891 -1.086 0.028 0.031 -0.411 C12 C7 #7 C8 37 37 37 0 118.891 -1.086 0.028 0.031 -0.411 C7 C8 #8 C9 37 37 37 0 120.481 0.504 0.028 -0.014 -0.411 C9 C8 #8 C7 37 37 37 0 120.481 0.504 0.023 -0.012 -0.411 C7 C8 #8 H7 37 37 5 0 120.080 -0.491 0.028 -0.008 0.250 H7 C8 #8 C7 5 37 37 0 120.080 -0.491 0.003 -0.001 0.279 C9 C8 #8 H7 37 37 5 0 119.437 -1.134 0.023 -0.016 0.250 H7 C8 #8 C9 5 37 37 0 119.437 -1.134 0.003 -0.002 0.279 C8 C9 #9 C10 37 37 37 0 120.083 0.106 0.023 -0.002 -0.411 C10 C9 #9 C8 37 37 37 0 120.083 0.106 0.020 -0.002 -0.411 C8 C9 #9 H8 37 37 5 0 119.874 -0.697 0.023 -0.010 0.250 H8 C9 #9 C8 5 37 37 0 119.874 -0.697 0.002 -0.001 0.279 C10 C9 #9 H8 37 37 5 0 120.042 -0.529 0.020 -0.007 0.250 H8 C9 #9 C10 5 37 37 0 120.042 -0.529 0.002 -0.001 0.279 C9 C10 #10 C11 37 37 37 0 119.917 -0.060 0.020 0.001 -0.411 C11 C10 #10 C9 37 37 37 0 119.917 -0.060 0.020 0.001 -0.411 C9 C10 #10 H9 37 37 5 0 120.173 -0.398 0.020 -0.005 0.250 H9 C10 #10 C9 5 37 37 0 120.173 -0.398 0.002 0.000 0.279 C11 C10 #10 H9 37 37 5 0 119.909 -0.662 0.020 -0.008 0.250 H9 C10 #10 C11 5 37 37 0 119.909 -0.662 0.002 -0.001 0.279 C10 C11 #11 C12 37 37 37 0 120.031 0.054 0.020 -0.001 -0.411 C12 C11 #11 C10 37 37 37 0 120.031 0.054 0.021 -0.001 -0.411 C10 C11 #11 H10 37 37 5 0 120.364 -0.207 0.020 -0.003 0.250 H10 C11 #11 C10 5 37 37 0 120.364 -0.207 0.002 0.000 0.279 C12 C11 #11 H10 37 37 5 0 119.603 -0.968 0.021 -0.013 0.250 H10 C11 #11 C12 5 37 37 0 119.603 -0.968 0.002 -0.002 0.279 C7 C12 #12 C11 37 37 37 0 120.594 0.617 0.028 -0.018 -0.411 C11 C12 #12 C7 37 37 37 0 120.594 0.617 0.021 -0.014 -0.411 C7 C12 #12 H11 37 37 5 0 119.727 -0.844 0.028 -0.015 0.250 H11 C12 #12 C7 5 37 37 0 119.727 -0.844 0.005 -0.003 0.279 C11 C12 #12 H11 37 37 5 0 119.673 -0.898 0.021 -0.012 0.250 H11 C12 #12 C11 5 37 37 0 119.673 -0.898 0.005 -0.003 0.279 C2 N1 #13 C4 1 81 80 0 127.984 1.660 0.021 0.026 0.300 C4 N1 #13 C2 80 81 1 0 127.984 1.660 0.015 0.018 0.300 C2 N1 #13 N2 1 81 79 0 120.147 4.034 0.021 0.063 0.300 N2 N1 #13 C2 79 81 1 0 120.147 4.034 0.021 0.065 0.300 C4 N1 #13 N2 80 81 79 0 111.848 3.912 0.015 0.043 0.300 N2 N1 #13 C4 79 81 80 0 111.848 3.912 0.021 0.063 0.300 C3 N2 #14 N1 78 79 81 0 102.582 0.539 -0.002 -0.001 0.300 N1 N2 #14 C3 81 79 78 0 102.582 0.539 0.021 0.009 0.300 C3 N3 #15 C4 78 81 80 0 105.998 -4.558 -0.021 0.087 0.366 C4 N3 #15 C3 80 81 78 0 105.998 -4.558 0.009 -0.042 0.419 C3 N3 #15 N4 78 81 9 1 126.885 2.615 -0.021 -0.041 0.300 N4 N3 #15 C3 9 81 78 1 126.885 2.615 0.022 0.042 0.300 C4 N3 #15 N4 80 81 9 1 126.996 6.968 0.009 0.046 0.300 N4 N3 #15 C4 9 81 80 1 126.996 6.968 0.022 0.113 0.300 C5 N4 #16 N3 3 9 81 2 111.369 9.788 0.023 0.171 0.300 N3 N4 #16 C5 81 9 3 2 111.369 9.788 0.022 0.159 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1242 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 O1 O2 #18 1 41 32 32 -0.503 0.001 0.178 C2 C1 O2 O1 #17 1 41 32 32 0.499 0.001 0.178 O1 C1 O2 C2 #2 32 41 32 1 -0.585 0.001 0.178 N2 C3 N3 H3 #22 79 78 81 5 1.325 0.002 0.045 N2 C3 H3 N3 #15 79 78 5 81 -1.536 0.002 0.045 N3 C3 H3 N2 #14 81 78 5 79 1.368 0.002 0.045 N1 C4 N3 H4 #23 81 80 81 5 0.265 0.000 0.057 N1 C4 H4 N3 #15 81 80 5 81 -0.321 0.000 0.057 N3 C4 H4 N1 #13 81 80 5 81 0.323 0.000 0.057 C6 C5 N4 O3 #19 1 3 9 35 1.495 0.006 0.130 C6 C5 O3 N4 #16 1 3 35 9 -1.549 0.007 0.130 N4 C5 O3 C6 #6 9 3 35 1 1.843 0.010 0.130 C6 C7 C8 C12 #12 1 37 37 37 -1.108 0.001 0.040 C6 C7 C12 C8 #8 1 37 37 37 1.104 0.001 0.040 C8 C7 C12 C6 #6 37 37 37 1 -1.088 0.001 0.040 C7 C8 C9 H7 #26 37 37 37 5 -0.448 0.000 0.015 C7 C8 H7 C9 #9 37 37 5 37 0.446 0.000 0.015 C9 C8 H7 C7 #7 37 37 5 37 -0.443 0.000 0.015 C8 C9 C10 H8 #27 37 37 37 5 -0.330 0.000 0.015 C8 C9 H8 C10 #10 37 37 5 37 0.329 0.000 0.015 C10 C9 H8 C8 #8 37 37 5 37 -0.329 0.000 0.015 C9 C10 C11 H9 #28 37 37 37 5 -0.370 0.000 0.015 C9 C10 H9 C11 #11 37 37 5 37 0.371 0.000 0.015 C11 C10 H9 C9 #9 37 37 5 37 -0.370 0.000 0.015 C10 C11 C12 H10 #29 37 37 37 5 -0.481 0.000 0.015 C10 C11 H10 C12 #12 37 37 5 37 0.483 0.000 0.015 C12 C11 H10 C10 #10 37 37 5 37 -0.479 0.000 0.015 C7 C12 C11 H11 #30 37 37 37 5 0.767 0.000 0.015 C7 C12 H11 C11 #11 37 37 5 37 -0.761 0.000 0.015 C11 C12 H11 C7 #7 37 37 5 37 0.760 0.000 0.015 C2 N1 C4 N2 #14 1 81 80 79 -1.557 0.001 0.025 C2 N1 N2 C4 #4 1 81 79 80 1.419 0.001 0.025 C4 N1 N2 C2 #2 80 81 79 1 -1.322 0.001 0.025 C3 N3 C4 N4 #16 78 81 80 9 -3.031 0.005 0.025 C3 N3 N4 C4 #4 78 81 9 80 3.643 0.007 0.025 C4 N3 N4 C3 #3 80 81 9 78 -3.649 0.007 0.025 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0599 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 N1 #13 C4 41 1 81 80 0 -46.989 0.000 0.000 0.000 0.000 C1 C2 #2 N1 #13 N2 41 1 81 79 0 131.211 0.000 0.000 0.000 0.000 C2 N1 #13 C4 #4 N3 1 81 80 81 0 -179.378 0.000 0.000 4.000 0.000 C2 N1 #13 C4 #4 H4 1 81 80 5 0 0.955 0.001 0.000 4.000 0.000 C2 N1 #13 N2 #14 C3 1 81 79 78 0 -178.859 0.002 0.000 6.000 0.000 C3 N2 #14 N1 #13 C4 78 79 81 80 0 -0.387 0.000 0.000 6.000 0.000 C3 N3 #15 C4 #4 N1 78 81 80 81 0 -3.155 0.012 0.000 4.000 0.000 C3 N3 #15 C4 #4 H4 78 81 80 5 0 176.511 0.015 0.000 4.000 0.000 C3 N3 #15 N4 #16 C5 78 81 9 3 1 136.536 2.271 0.000 4.800 0.000 C4 N1 #13 C2 #2 H1 80 81 1 5 0 73.976 0.000 0.000 0.000 0.000 C4 N1 #13 C2 #2 H2 80 81 1 5 0 -169.656 0.000 0.000 0.000 0.000 C4 N3 #15 C3 #3 N2 80 81 78 79 0 3.238 0.013 0.000 4.000 0.000 C4 N3 #15 C3 #3 H3 80 81 78 5 0 -178.261 0.004 0.000 4.000 0.000 C4 N3 #15 N4 #16 C5 80 81 9 3 1 -48.027 2.653 0.000 4.800 0.000 C5 C6 #6 C7 #7 C8 3 1 37 37 0 122.900 0.199 0.000 0.000 0.200 C5 C6 #6 C7 #7 C12 3 1 37 37 0 -58.384 0.000 0.000 0.000 0.200 C6 C5 #5 N4 #16 N3 1 3 9 81 0 177.269 0.036 0.000 16.000 0.000 C6 C7 #7 C8 #8 C9 1 37 37 37 0 179.270 0.001 0.000 7.000 0.000 C6 C7 #7 C8 #8 H7 1 37 37 5 0 -1.247 0.003 0.000 7.000 0.000 C6 C7 #7 C12 #12 C11 1 37 37 37 0 -179.417 0.001 0.000 7.000 0.000 C6 C7 #7 C12 #12 H11 1 37 37 5 0 1.467 0.005 0.000 7.000 0.000 C7 C6 #6 C5 #5 N4 37 1 3 9 0 -66.183 0.343 0.000 0.400 0.300 C7 C6 #6 C5 #5 O3 37 1 3 35 0 115.489 0.622 0.000 0.400 0.300 C7 C8 #8 C9 #9 C10 37 37 37 37 0 -0.150 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 H8 37 37 37 5 0 179.470 0.001 0.000 7.000 0.000 C7 C12 #12 C11 #11 C10 37 37 37 37 0 0.434 0.000 0.000 7.000 0.000 C7 C12 #12 C11 #11 H10 37 37 37 5 0 -179.012 0.002 0.000 7.000 0.000 C8 C7 #7 C6 #6 H5 37 37 1 5 0 2.799 0.388 0.000 -0.420 0.391 C8 C7 #7 C6 #6 H6 37 37 1 5 0 -113.240 0.024 0.000 -0.420 0.391 C8 C7 #7 C12 #12 C11 37 37 37 37 0 -0.677 0.001 0.000 7.000 0.000 C8 C7 #7 C12 #12 H11 37 37 37 5 0 -179.794 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 C11 37 37 37 37 0 -0.103 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 H9 37 37 37 5 0 179.469 0.001 0.000 7.000 0.000 C9 C8 #8 C7 #7 C12 37 37 37 37 0 0.535 0.001 0.000 7.000 0.000 C9 C10 #10 C11 #11 C12 37 37 37 37 0 -0.038 0.000 0.000 7.000 0.000 C9 C10 #10 C11 #11 H10 37 37 37 5 0 179.404 0.001 0.000 7.000 0.000 C10 C9 #9 C8 #8 H7 37 37 37 5 0 -179.636 0.000 0.000 7.000 0.000 C10 C11 #11 C12 #12 H11 37 37 37 5 0 179.551 0.000 0.000 7.000 0.000 C11 C10 #10 C9 #9 H8 37 37 37 5 0 -179.722 0.000 0.000 7.000 0.000 C12 C7 #7 C6 #6 H5 37 37 1 5 0 -178.485 0.000 0.000 -0.420 0.391 C12 C7 #7 C6 #6 H6 37 37 1 5 0 65.476 -0.340 0.000 -0.420 0.391 C12 C7 #7 C8 #8 H7 37 37 37 5 0 -179.982 0.000 0.000 7.000 0.000 C12 C11 #11 C10 #10 H9 37 37 37 5 0 -179.611 0.000 0.000 7.000 0.000 N1 C2 #2 C1 #1 O1 81 1 41 32 0 18.525 0.061 0.000 0.600 0.000 N1 C2 #2 C1 #1 O2 81 1 41 32 0 -162.029 0.057 0.000 0.600 0.000 N1 C4 #4 N3 #15 N4 81 80 81 9 0 -179.359 0.001 0.000 4.000 0.000 N1 N2 #14 C3 #3 N3 81 79 78 81 0 -1.754 0.006 0.000 6.000 0.000 N1 N2 #14 C3 #3 H3 81 79 78 5 0 179.929 0.000 0.000 6.000 0.000 N2 C3 #3 N3 #15 N4 79 78 81 9 0 179.448 0.000 0.000 4.000 0.000 N2 N1 #13 C2 #2 H1 79 81 1 5 0 -107.824 0.000 0.000 0.000 0.000 N2 N1 #13 C2 #2 H2 79 81 1 5 0 8.544 0.000 0.000 0.000 0.000 N2 N1 #13 C4 #4 N3 79 81 80 81 0 2.299 0.006 0.000 4.000 0.000 N2 N1 #13 C4 #4 H4 79 81 80 5 0 -177.368 0.008 0.000 4.000 0.000 N3 N4 #16 C5 #5 O3 81 9 3 35 0 -4.720 0.108 0.000 16.000 0.000 N4 C5 #5 C6 #6 H5 9 3 1 5 0 55.523 0.276 0.000 0.400 0.300 N4 C5 #5 C6 #6 H6 9 3 1 5 0 171.400 0.024 0.000 0.400 0.300 N4 N3 #15 C3 #3 H3 9 81 78 5 0 -2.051 0.005 0.000 4.000 0.000 N4 N3 #15 C4 #4 H4 9 81 80 5 0 0.307 0.000 0.000 4.000 0.000 O1 C1 #1 C2 #2 H1 32 41 1 5 0 -101.813 -0.084 0.000 0.000 -0.106 O1 C1 #1 C2 #2 H2 32 41 1 5 0 141.070 -0.077 0.000 0.000 -0.106 O2 C1 #1 C2 #2 H1 32 41 1 5 0 77.632 -0.021 0.000 0.000 -0.106 O2 C1 #1 C2 #2 H2 32 41 1 5 0 -39.484 -0.028 0.000 0.000 -0.106 O3 C5 #5 C6 #6 H5 35 3 1 5 0 -122.805 0.581 0.000 0.400 0.300 O3 C5 #5 C6 #6 H6 35 3 1 5 0 -6.928 0.296 0.000 0.400 0.300 H7 C8 #8 C9 #9 H8 5 37 37 5 0 -0.016 0.000 0.000 7.000 0.000 H8 C9 #9 C10 #10 H9 5 37 37 5 0 -0.150 0.000 0.000 7.000 0.000 H9 C10 #10 C11 #11 H10 5 37 37 5 0 -0.169 0.000 0.000 7.000 0.000 H10 C11 #11 C12 #12 H11 5 37 37 5 0 0.104 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 7.4822 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 76.060 32.876 65.020 -32.144 35.793 7.391 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #3 C1 #1 4.518 -0.052 0.019 -0.070 33.126 4.095 0.067 C3 #3 C2 #2 3.472 0.096 0.473 -0.377 14.510 4.075 0.067 C4 #4 C1 #1 3.138 0.431 1.022 -0.591 46.010 3.938 0.068 C5 #5 C3 #3 3.445 0.139 0.551 -0.412 8.960 4.095 0.067 C5 #5 C4 #4 2.848 1.657 2.757 -1.100 13.966 3.938 0.068 C6 #6 C4 #4 4.331 -0.052 0.018 -0.070 10.076 3.914 0.068 C8 #8 C5 #5 3.670 -0.011 0.262 -0.274 -2.511 4.095 0.067 C9 #9 C6 #6 3.822 -0.053 0.149 -0.202 -1.973 4.075 0.067 C10 #10 C6 #6 4.323 -0.059 0.031 -0.090 -2.330 4.075 0.067 C10 #10 C7 #7 2.806 3.805 5.609 -1.804 1.877 4.193 0.068 C11 #11 C5 #5 4.437 -0.055 0.024 -0.079 -2.775 4.095 0.067 C11 #11 C6 #6 3.819 -0.052 0.151 -0.203 -1.975 4.075 0.067 C11 #11 C8 #8 2.789 4.039 5.915 -1.876 1.974 4.193 0.068 C12 #12 C5 #5 3.126 0.822 1.593 -0.771 -2.941 4.095 0.067 C12 #12 C9 #9 2.787 4.065 5.949 -1.884 1.975 4.193 0.068 N1 #13 C5 #5 4.055 -0.061 0.034 -0.096 -9.241 3.846 0.068 N2 #14 C1 #1 3.677 -0.053 0.165 -0.218 -15.739 3.938 0.070 N2 #14 C5 #5 4.378 -0.052 0.018 -0.070 -4.875 3.938 0.070 N3 #15 C1 #1 4.350 -0.047 0.014 -0.060 -31.318 3.846 0.068 N3 #15 C2 #2 3.575 -0.053 0.157 -0.210 -12.838 3.819 0.068 N3 #15 C6 #6 3.647 -0.062 0.122 -0.184 -6.310 3.819 0.068 N3 #15 C7 #7 4.273 -0.055 0.025 -0.080 5.049 3.975 0.064 N4 #16 C7 #7 3.011 1.034 1.889 -0.855 2.825 4.015 0.066 N4 #16 C8 #8 3.766 -0.053 0.149 -0.201 3.159 4.015 0.066 N4 #16 C12 #12 3.656 -0.030 0.214 -0.245 3.253 4.015 0.066 N4 #16 N1 #13 3.511 -0.058 0.157 -0.216 7.736 3.736 0.072 N4 #16 N2 #14 3.560 -0.049 0.187 -0.236 4.340 3.841 0.072 O1 #17 C3 #3 4.496 -0.043 0.012 -0.055 -33.065 3.955 0.064 O1 #17 C4 #4 2.798 1.227 2.181 -0.954 -68.198 3.767 0.070 O1 #17 N1 #13 2.767 0.998 1.887 -0.890 36.359 3.650 0.074 O1 #17 N2 #14 3.981 -0.065 0.035 -0.100 19.278 3.767 0.072 O1 #17 N3 #15 4.008 -0.058 0.022 -0.080 33.734 3.650 0.074 O2 #18 N1 #13 3.645 -0.074 0.075 -0.149 27.723 3.650 0.074 O3 #19 C3 #3 3.836 -0.022 0.258 -0.280 -37.007 4.251 0.072 O3 #19 C4 #4 2.802 3.310 4.970 -1.659 -65.168 4.122 0.069 O3 #19 C7 #7 3.453 0.324 0.877 -0.553 8.785 4.251 0.072 O3 #19 C8 #8 4.715 -0.054 0.019 -0.073 9.000 4.251 0.072 O3 #19 C12 #12 3.682 0.056 0.420 -0.365 11.491 4.251 0.072 O3 #19 N1 #13 3.931 -0.064 0.096 -0.161 32.820 4.049 0.066 O3 #19 N2 #14 4.490 -0.057 0.023 -0.081 16.373 4.122 0.071 O3 #19 N3 #15 2.676 4.194 6.103 -1.909 36.021 4.049 0.066 H1 #20 C3 #3 4.000 -0.022 0.012 -0.035 0.000 3.793 0.025 H1 #20 C4 #4 2.907 0.119 0.335 -0.216 0.000 3.563 0.029 H1 #20 N2 #14 3.068 0.030 0.187 -0.157 0.000 3.563 0.030 H1 #20 O1 #17 2.969 0.008 0.164 -0.157 0.000 3.368 0.034 H1 #20 O2 #18 2.783 0.110 0.348 -0.238 0.000 3.368 0.034 H2 #21 C3 #3 3.736 -0.024 0.030 -0.054 0.000 3.793 0.025 H2 #21 C4 #4 3.371 -0.025 0.058 -0.083 0.000 3.563 0.029 H2 #21 N2 #14 2.512 0.972 1.541 -0.568 0.000 3.563 0.030 H2 #21 O1 #17 3.195 -0.030 0.067 -0.097 0.000 3.368 0.034 H2 #21 O2 #18 2.541 0.497 0.925 -0.428 0.000 3.368 0.034 H3 #22 C4 #4 3.166 0.001 0.125 -0.124 7.551 3.563 0.029 H3 #22 C5 #5 3.787 -0.026 0.016 -0.042 3.245 3.633 0.027 H3 #22 N1 #13 3.140 -0.020 0.092 -0.112 -5.351 3.409 0.033 H3 #22 N4 #16 2.709 0.299 0.621 -0.322 -3.277 3.489 0.031 H4 #23 C1 #1 3.095 0.040 0.196 -0.156 14.351 3.633 0.027 H4 #23 C2 #2 2.916 0.133 0.353 -0.220 5.139 3.599 0.028 H4 #23 C3 #3 3.216 0.041 0.185 -0.144 5.754 3.793 0.025 H4 #23 C5 #5 2.873 0.198 0.450 -0.252 4.260 3.633 0.027 H4 #23 N2 #14 3.303 -0.020 0.077 -0.097 -2.897 3.563 0.030 H4 #23 N4 #16 2.857 0.120 0.348 -0.228 -3.110 3.489 0.031 H4 #23 O1 #17 2.454 0.770 1.304 -0.534 -17.901 3.368 0.034 H4 #23 O3 #19 2.624 1.250 1.866 -0.616 -16.039 3.879 0.025 H4 #23 H1 #20 3.133 -0.020 0.011 -0.030 0.000 2.970 0.022 H5 #24 C8 #8 2.615 1.021 1.562 -0.541 0.000 3.793 0.025 H5 #24 C9 #9 4.009 -0.022 0.012 -0.034 0.000 3.793 0.025 H5 #24 C12 #12 3.434 -0.009 0.085 -0.094 0.000 3.793 0.025 H5 #24 N4 #16 2.598 0.532 0.952 -0.420 0.000 3.489 0.031 H5 #24 O3 #19 3.095 0.154 0.369 -0.214 0.000 3.879 0.025 H6 #25 C8 #8 3.191 0.051 0.203 -0.151 0.000 3.793 0.025 H6 #25 C12 #12 2.849 0.375 0.689 -0.314 0.000 3.793 0.025 H6 #25 N4 #16 3.309 -0.027 0.061 -0.088 0.000 3.489 0.031 H6 #25 O3 #19 2.513 1.890 2.700 -0.809 0.000 3.879 0.025 H7 #26 C5 #5 3.915 -0.023 0.010 -0.034 3.141 3.633 0.027 H7 #26 C6 #6 2.745 0.348 0.672 -0.325 2.733 3.599 0.028 H7 #26 C10 #10 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H7 #26 C11 #11 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H7 #26 C12 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H7 #26 H5 #24 2.363 0.141 0.331 -0.190 0.000 2.970 0.022 H8 #27 C7 #7 3.411 -0.006 0.092 -0.098 -1.549 3.793 0.025 H8 #27 C11 #11 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H8 #27 C12 #12 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H8 #27 H7 #26 2.471 0.059 0.201 -0.142 2.222 2.970 0.022 H9 #28 C7 #7 3.892 -0.024 0.018 -0.042 -1.813 3.793 0.025 H9 #28 C8 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H9 #28 C12 #12 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H9 #28 H8 #27 2.483 0.052 0.191 -0.138 2.212 2.970 0.022 H10 #29 C7 #7 3.409 -0.006 0.093 -0.098 -1.550 3.793 0.025 H10 #29 C8 #8 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H10 #29 C9 #9 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H10 #29 H9 #28 2.484 0.052 0.190 -0.138 2.211 2.970 0.022 H11 #30 C5 #5 2.947 0.127 0.341 -0.214 4.155 3.633 0.027 H11 #30 C6 #6 2.733 0.370 0.704 -0.334 2.745 3.599 0.028 H11 #30 C8 #8 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H11 #30 C9 #9 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H11 #30 C10 #10 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H11 #30 N4 #16 3.695 -0.028 0.015 -0.043 -3.219 3.489 0.031 H11 #30 O3 #19 3.133 0.124 0.322 -0.198 -13.474 3.879 0.025 H11 #30 H6 #25 2.833 -0.020 0.039 -0.059 0.000 2.970 0.022 H11 #30 H10 #29 2.471 0.059 0.201 -0.142 2.222 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SODIUM 1,2,3,4-THIATRIAZOLE-5-THIOLATE DIHYDRATE (AT 173 DE 981051421 New Structure Name/Conformational Index: TAJVUV RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI S2 #2 SM N1 #3 N5A N2 #4 N5B N3 #5 N5B C1 #6 C5A OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 S2 #2 72 N1 #3 65 N2 #4 66 N3 #5 66 C1 #6 63 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 -1.000 N1 #3 0.000 N2 #4 0.000 N3 #5 0.000 C1 #6 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.181 S2 #2 -0.900 N1 #3 -0.221 N2 #4 0.000 N3 #5 -0.338 C1 #6 0.278 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 14.55410 Bond Stretching 0.48472 Angle Bending 2.91952 Out-of-Plane Bending 0.00000 Stretch-Bend -0.54619 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.60323 vdW Attraction -0.73766 Net vdW -0.13443 Electrostatic 11.83048 RMS gradient = 3.48E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #3 44 65 0 1.679 1.684 -0.005 0.005 3.374 S1 #1 C1 #6 44 63 0 1.735 1.717 0.018 0.082 3.589 S2 #2 C1 #6 72 63 0 1.704 1.679 0.025 0.194 4.503 N1 #3 N2 #4 65 66 0 1.326 1.323 0.003 0.005 7.243 N2 #4 N3 #5 66 66 0 1.392 1.368 0.024 0.152 3.874 N3 #5 C1 #6 66 63 0 1.322 1.313 0.009 0.045 8.326 TOTAL BOND STRAIN ENERGY = 0.4847 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 C1 65 44 63 0 91.721 94.137 -2.416 0.294 2.261 S1 N1 #3 N2 44 65 66 0 110.612 110.552 0.060 0.000 1.366 N1 N2 #4 N3 65 66 66 0 114.926 111.306 3.620 0.541 1.932 N2 N3 #5 C1 66 66 63 0 112.217 106.735 5.482 0.891 1.406 S1 C1 #6 S2 44 63 72 0 124.423 129.129 -4.706 0.459 0.915 S1 C1 #6 N3 44 63 66 0 110.524 114.516 -3.992 0.307 0.854 S2 C1 #6 N3 72 63 66 0 125.054 129.610 -4.556 0.428 0.911 TOTAL ANGLE STRAIN ENERGY = 2.9195 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 C1 65 44 63 0 91.721 -2.416 -0.005 0.027 0.978 C1 S1 #1 N1 63 44 65 0 91.721 -2.416 0.018 -0.094 0.857 S1 N1 #3 N2 44 65 66 0 110.612 0.060 -0.005 0.000 0.500 N2 N1 #3 S1 66 65 44 0 110.612 0.060 0.003 0.000 0.300 N1 N2 #4 N3 65 66 66 0 114.926 3.620 0.003 0.006 0.199 N3 N2 #4 N1 66 66 65 0 114.926 3.620 0.024 0.022 0.101 N2 N3 #5 C1 66 66 63 0 112.217 5.482 0.024 0.025 0.077 C1 N3 #5 N2 63 66 66 0 112.217 5.482 0.009 0.028 0.234 S1 C1 #6 S2 44 63 72 0 124.423 -4.706 0.018 -0.107 0.500 S2 C1 #6 S1 72 63 44 0 124.423 -4.706 0.025 -0.148 0.500 S1 C1 #6 N3 44 63 66 0 110.524 -3.992 0.018 -0.099 0.542 N3 C1 #6 S1 66 63 44 0 110.524 -3.992 0.009 -0.032 0.365 S2 C1 #6 N3 72 63 66 0 125.054 -4.556 0.025 -0.144 0.500 N3 C1 #6 S2 66 63 72 0 125.054 -4.556 0.009 -0.030 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5462 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 S2 N3 #5 44 63 72 66 0.000 0.000 0.050 S1 C1 N3 S2 #2 44 63 66 72 0.000 0.000 0.050 S2 C1 N3 S1 #1 72 63 66 44 0.000 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #3 N2 #4 N3 44 65 66 66 0 -0.006 0.000 0.000 7.000 0.000 S1 C1 #6 N3 #5 N2 44 63 66 66 0 -0.002 0.000 0.000 7.000 0.000 S2 C1 #6 S1 #1 N1 72 63 44 65 0 180.000 0.000 0.000 7.000 0.000 S2 C1 #6 N3 #5 N2 72 63 66 66 0 179.997 0.000 0.000 7.000 0.000 N1 S1 #1 C1 #6 N3 65 44 63 66 0 -0.001 0.000 0.000 7.000 0.000 N1 N2 #4 N3 #5 C1 65 66 66 63 0 0.005 0.000 0.000 7.000 0.000 N2 N1 #3 S1 #1 C1 66 65 44 63 0 0.004 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 11.696 -0.134 0.603 -0.738 11.830 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 S2 #2 4.132 -0.099 0.245 -0.344 11.830 4.379 0.118 N2 #4 S2 #2 3.898 -0.036 0.358 -0.394 0.000 4.309 0.103 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-BENZOYLTHIO-1,2,3,4-THIATRIAZOLE (AT 173 DEG.K) 981051421 New Structure Name/Conformational Index: TAJWAC RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI S2 #2 S O1 #3 O=C N1 #4 N5A N2 #5 N5B N3 #6 N5B C1 #7 C5A C2 #8 C=OS C3 #9 CB C4 #10 CB C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 S2 #2 15 O1 #3 7 N1 #4 65 N2 #5 66 N3 #6 66 C1 #7 63 C2 #8 3 C3 #9 37 C4 #10 37 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.181 S2 #2 -0.197 O1 #3 -0.570 N1 #4 -0.221 N2 #5 0.000 N3 #6 -0.338 C1 #7 0.434 C2 #8 0.625 C3 #9 0.086 C4 #10 -0.150 C5 #11 -0.150 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 28.09965 Bond Stretching 1.97528 Angle Bending 4.48148 Out-of-Plane Bending 0.03012 Stretch-Bend 0.49329 Bond Torsion Rotatable Bonds 5.74494 Ring Bonds 0.01696 Total Torsion 5.76190 Nonbonded vdW Repulsion 36.14841 vdW Attraction -18.23225 Net vdW 17.91616 Electrostatic -2.55858 RMS gradient = 4.20E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #4 44 65 0 1.681 1.684 -0.003 0.002 3.374 S1 #1 C1 #7 44 63 0 1.717 1.717 0.000 0.000 3.589 S2 #2 C1 #7 15 63 0 1.737 1.733 0.004 0.005 3.724 S2 #2 C2 #8 15 3 0 1.756 1.748 0.008 0.015 3.536 O1 #3 C2 #8 7 3 0 1.225 1.222 0.003 0.010 12.950 N1 #4 N2 #5 65 66 0 1.328 1.323 0.005 0.013 7.243 N2 #5 N3 #6 66 66 0 1.392 1.368 0.024 0.152 3.874 N3 #6 C1 #7 66 63 0 1.317 1.313 0.004 0.011 8.326 C2 #8 C3 #9 3 37 1 1.493 1.457 0.036 0.381 4.488 C3 #9 C4 #10 37 37 0 1.403 1.374 0.029 0.309 5.573 C3 #9 C8 #14 37 37 0 1.404 1.374 0.030 0.345 5.573 C4 #10 C5 #11 37 37 0 1.398 1.374 0.024 0.228 5.573 C4 #10 H1 #15 37 5 0 1.087 1.084 0.003 0.002 5.306 C5 #11 C6 #12 37 37 0 1.394 1.374 0.020 0.148 5.573 C5 #11 H2 #16 37 5 0 1.088 1.084 0.004 0.006 5.306 C6 #12 C7 #13 37 37 0 1.393 1.374 0.019 0.134 5.573 C6 #12 H3 #17 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #13 C8 #14 37 37 0 1.396 1.374 0.022 0.194 5.573 C7 #13 H4 #18 37 5 0 1.087 1.084 0.003 0.005 5.306 C8 #14 H5 #19 37 5 0 1.089 1.084 0.005 0.010 5.306 TOTAL BOND STRAIN ENERGY = 1.9753 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 C1 65 44 63 0 91.076 94.137 -3.061 0.474 2.261 C1 S2 #2 C2 63 15 3 0 95.202 96.051 -0.849 0.022 1.390 S1 N1 #4 N2 44 65 66 0 110.755 110.552 0.203 0.001 1.366 N1 N2 #5 N3 65 66 66 0 114.860 111.306 3.554 0.522 1.932 N2 N3 #6 C1 66 66 63 0 111.145 106.735 4.410 0.581 1.406 S1 C1 #7 S2 44 63 15 0 125.276 125.654 -0.378 0.003 0.952 S1 C1 #7 N3 44 63 66 0 112.163 114.516 -2.353 0.105 0.854 S2 C1 #7 N3 15 63 66 0 122.554 124.490 -1.936 0.080 0.962 S2 C2 #8 O1 15 3 7 0 120.043 123.313 -3.270 0.264 1.101 S2 C2 #8 C3 15 3 37 1 118.844 113.305 5.539 0.670 1.037 O1 C2 #8 C3 7 3 37 1 121.083 119.968 1.115 0.020 0.734 C2 C3 #9 C4 3 37 37 1 123.635 114.475 9.160 1.374 0.798 C2 C3 #9 C8 3 37 37 1 117.462 114.475 2.987 0.153 0.798 C4 C3 #9 C8 37 37 37 0 118.898 119.977 -1.079 0.017 0.669 C3 C4 #10 C5 37 37 37 0 120.270 119.977 0.293 0.001 0.669 C3 C4 #10 H1 37 37 5 0 121.981 120.571 1.410 0.024 0.563 C5 C4 #10 H1 37 37 5 0 117.743 120.571 -2.828 0.101 0.563 C4 C5 #11 C6 37 37 37 0 120.258 119.977 0.281 0.001 0.669 C4 C5 #11 H2 37 37 5 0 119.913 120.571 -0.658 0.005 0.563 C6 C5 #11 H2 37 37 5 0 119.828 120.571 -0.743 0.007 0.563 C5 C6 #12 C7 37 37 37 0 119.970 119.977 -0.007 0.000 0.669 C5 C6 #12 H3 37 37 5 0 120.025 120.571 -0.546 0.004 0.563 C7 C6 #12 H3 37 37 5 0 120.004 120.571 -0.567 0.004 0.563 C6 C7 #13 C8 37 37 37 0 119.959 119.977 -0.018 0.000 0.669 C6 C7 #13 H4 37 37 5 0 120.072 120.571 -0.499 0.003 0.563 C8 C7 #13 H4 37 37 5 0 119.969 120.571 -0.602 0.004 0.563 C3 C8 #14 C7 37 37 37 0 120.643 119.977 0.666 0.006 0.669 C3 C8 #14 H5 37 37 5 0 120.404 120.571 -0.167 0.000 0.563 C7 C8 #14 H5 37 37 5 0 118.953 120.571 -1.618 0.033 0.563 TOTAL ANGLE STRAIN ENERGY = 4.4815 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 C1 65 44 63 0 91.076 -3.061 -0.003 0.021 0.978 C1 S1 #1 N1 63 44 65 0 91.076 -3.061 0.000 -0.001 0.857 C1 S2 #2 C2 63 15 3 0 95.202 -0.849 0.004 -0.003 0.300 C2 S2 #2 C1 3 15 63 0 95.202 -0.849 0.008 -0.005 0.300 S1 N1 #4 N2 44 65 66 0 110.755 0.203 -0.003 -0.001 0.500 N2 N1 #4 S1 66 65 44 0 110.755 0.203 0.005 0.001 0.300 N1 N2 #5 N3 65 66 66 0 114.860 3.554 0.005 0.009 0.199 N3 N2 #5 N1 66 66 65 0 114.860 3.554 0.024 0.022 0.101 N2 N3 #6 C1 66 66 63 0 111.145 4.410 0.024 0.020 0.077 C1 N3 #6 N2 63 66 66 0 111.145 4.410 0.004 0.011 0.234 S1 C1 #7 S2 44 63 15 0 125.276 -0.378 0.000 0.000 0.500 S2 C1 #7 S1 15 63 44 0 125.276 -0.378 0.004 -0.002 0.500 S1 C1 #7 N3 44 63 66 0 112.163 -2.353 0.000 0.000 0.542 N3 C1 #7 S1 66 63 44 0 112.163 -2.353 0.004 -0.009 0.365 S2 C1 #7 N3 15 63 66 0 122.554 -1.936 0.004 -0.011 0.500 N3 C1 #7 S2 66 63 15 0 122.554 -1.936 0.004 -0.006 0.300 S2 C2 #8 O1 15 3 7 0 120.043 -3.270 0.008 -0.031 0.500 O1 C2 #8 S2 7 3 15 0 120.043 -3.270 0.003 -0.008 0.300 S2 C2 #8 C3 15 3 37 2 118.844 5.539 0.008 0.053 0.500 C3 C2 #8 S2 37 3 15 2 118.844 5.539 0.036 0.148 0.300 O1 C2 #8 C3 7 3 37 2 121.083 1.115 0.003 0.007 0.707 C3 C2 #8 O1 37 3 7 2 121.083 1.115 0.036 0.001 0.007 C2 C3 #9 C4 3 37 37 1 123.635 9.160 0.036 0.147 0.179 C4 C3 #9 C2 37 37 3 1 123.635 9.160 0.029 0.143 0.217 C2 C3 #9 C8 3 37 37 1 117.462 2.987 0.036 0.048 0.179 C8 C3 #9 C2 37 37 3 1 117.462 2.987 0.030 0.049 0.217 C4 C3 #9 C8 37 37 37 0 118.898 -1.079 0.029 0.032 -0.411 C8 C3 #9 C4 37 37 37 0 118.898 -1.079 0.030 0.034 -0.411 C3 C4 #10 C5 37 37 37 0 120.270 0.293 0.029 -0.009 -0.411 C5 C4 #10 C3 37 37 37 0 120.270 0.293 0.024 -0.007 -0.411 C3 C4 #10 H1 37 37 5 0 121.981 1.410 0.029 0.025 0.250 H1 C4 #10 C3 5 37 37 0 121.981 1.410 0.003 0.002 0.279 C5 C4 #10 H1 37 37 5 0 117.743 -2.828 0.024 -0.043 0.250 H1 C4 #10 C5 5 37 37 0 117.743 -2.828 0.003 -0.005 0.279 C4 C5 #11 C6 37 37 37 0 120.258 0.281 0.024 -0.007 -0.411 C6 C5 #11 C4 37 37 37 0 120.258 0.281 0.020 -0.006 -0.411 C4 C5 #11 H2 37 37 5 0 119.913 -0.658 0.024 -0.010 0.250 H2 C5 #11 C4 5 37 37 0 119.913 -0.658 0.004 -0.002 0.279 C6 C5 #11 H2 37 37 5 0 119.828 -0.743 0.020 -0.009 0.250 H2 C5 #11 C6 5 37 37 0 119.828 -0.743 0.004 -0.002 0.279 C5 C6 #12 C7 37 37 37 0 119.970 -0.007 0.020 0.000 -0.411 C7 C6 #12 C5 37 37 37 0 119.970 -0.007 0.019 0.000 -0.411 C5 C6 #12 H3 37 37 5 0 120.025 -0.546 0.020 -0.007 0.250 H3 C6 #12 C5 5 37 37 0 120.025 -0.546 0.004 -0.001 0.279 C7 C6 #12 H3 37 37 5 0 120.004 -0.567 0.019 -0.007 0.250 H3 C6 #12 C7 5 37 37 0 120.004 -0.567 0.004 -0.001 0.279 C6 C7 #13 C8 37 37 37 0 119.959 -0.018 0.019 0.000 -0.411 C8 C7 #13 C6 37 37 37 0 119.959 -0.018 0.022 0.000 -0.411 C6 C7 #13 H4 37 37 5 0 120.072 -0.499 0.019 -0.006 0.250 H4 C7 #13 C6 5 37 37 0 120.072 -0.499 0.003 -0.001 0.279 C8 C7 #13 H4 37 37 5 0 119.969 -0.602 0.022 -0.008 0.250 H4 C7 #13 C8 5 37 37 0 119.969 -0.602 0.003 -0.001 0.279 C3 C8 #14 C7 37 37 37 0 120.643 0.666 0.030 -0.021 -0.411 C7 C8 #14 C3 37 37 37 0 120.643 0.666 0.022 -0.015 -0.411 C3 C8 #14 H5 37 37 5 0 120.404 -0.167 0.030 -0.003 0.250 H5 C8 #14 C3 5 37 37 0 120.404 -0.167 0.005 -0.001 0.279 C7 C8 #14 H5 37 37 5 0 118.953 -1.618 0.022 -0.023 0.250 H5 C8 #14 C7 5 37 37 0 118.953 -1.618 0.005 -0.006 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4933 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 S2 N3 #6 44 63 15 66 -0.910 0.001 0.050 S1 C1 N3 S2 #2 44 63 66 15 0.802 0.001 0.050 S2 C1 N3 S1 #1 15 63 66 44 -0.881 0.001 0.050 S2 C2 O1 C3 #9 15 3 7 37 -1.738 0.009 0.130 S2 C2 C3 O1 #3 15 3 37 7 1.718 0.008 0.130 O1 C2 C3 S2 #2 7 3 37 15 -1.757 0.009 0.130 C2 C3 C4 C8 #14 3 37 37 37 -0.783 0.000 0.027 C2 C3 C8 C4 #10 3 37 37 37 0.735 0.000 0.027 C4 C3 C8 C2 #8 37 37 37 3 -0.745 0.000 0.027 C3 C4 C5 H1 #15 37 37 37 5 0.784 0.000 0.015 C3 C4 H1 C5 #11 37 37 5 37 -0.798 0.000 0.015 C5 C4 H1 C3 #9 37 37 5 37 0.765 0.000 0.015 C4 C5 C6 H2 #16 37 37 37 5 0.325 0.000 0.015 C4 C5 H2 C6 #12 37 37 5 37 -0.323 0.000 0.015 C6 C5 H2 C4 #10 37 37 5 37 0.323 0.000 0.015 C5 C6 C7 H3 #17 37 37 37 5 0.315 0.000 0.015 C5 C6 H3 C7 #13 37 37 5 37 -0.315 0.000 0.015 C7 C6 H3 C5 #11 37 37 5 37 0.315 0.000 0.015 C6 C7 C8 H4 #18 37 37 37 5 0.157 0.000 0.015 C6 C7 H4 C8 #14 37 37 5 37 -0.157 0.000 0.015 C8 C7 H4 C6 #12 37 37 5 37 0.157 0.000 0.015 C3 C8 C7 H5 #19 37 37 37 5 0.000 0.000 0.015 C3 C8 H5 C7 #13 37 37 5 37 0.000 0.000 0.015 C7 C8 H5 C3 #9 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0301 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #4 N2 #5 N3 44 65 66 66 0 0.178 0.000 0.000 7.000 0.000 S1 C1 #7 S2 #2 C2 44 63 15 3 0 -93.488 1.418 0.000 1.423 0.000 S1 C1 #7 N3 #6 N2 44 63 66 66 0 0.335 0.000 0.000 7.000 0.000 S2 C1 #7 S1 #1 N1 15 63 44 65 0 -179.225 0.001 0.000 7.000 0.000 S2 C1 #7 N3 #6 N2 15 63 66 66 0 179.383 0.001 0.000 7.000 0.000 S2 C2 #8 C3 #9 C4 15 3 37 37 1 14.735 0.162 0.000 2.500 0.000 S2 C2 #8 C3 #9 C8 15 3 37 37 1 -166.147 0.143 0.000 2.500 0.000 O1 C2 #8 S2 #2 C1 7 3 15 63 0 67.606 1.216 0.000 1.423 0.000 O1 C2 #8 C3 #9 C4 7 3 37 37 1 -167.270 0.110 0.000 2.256 0.000 O1 C2 #8 C3 #9 C8 7 3 37 37 1 11.847 0.095 0.000 2.256 0.000 N1 S1 #1 C1 #7 N3 65 44 63 66 0 -0.207 0.000 0.000 7.000 0.000 N1 N2 #5 N3 #6 C1 65 66 66 63 0 -0.338 0.000 0.000 7.000 0.000 N2 N1 #4 S1 #1 C1 66 65 44 63 0 0.013 0.000 0.000 7.000 0.000 N3 C1 #7 S2 #2 C2 66 63 15 3 0 87.592 1.420 0.000 1.423 0.000 C1 S2 #2 C2 #8 C3 63 15 3 37 2 -114.378 1.181 0.000 1.423 0.000 C2 C3 #9 C4 #10 C5 3 37 37 37 0 179.726 0.000 0.000 7.000 0.000 C2 C3 #9 C4 #10 H1 3 37 37 5 0 0.651 0.001 0.000 7.000 0.000 C2 C3 #9 C8 #14 C7 3 37 37 37 0 -179.819 0.000 0.000 7.000 0.000 C2 C3 #9 C8 #14 H5 3 37 37 5 0 0.226 0.000 0.000 7.000 0.000 C3 C4 #10 C5 #11 C6 37 37 37 37 0 -0.190 0.000 0.000 7.000 0.000 C3 C4 #10 C5 #11 H2 37 37 37 5 0 -179.815 0.000 0.000 7.000 0.000 C3 C8 #14 C7 #13 C6 37 37 37 37 0 0.262 0.000 0.000 7.000 0.000 C3 C8 #14 C7 #13 H4 37 37 37 5 0 -179.920 0.000 0.000 7.000 0.000 C4 C3 #9 C8 #14 C7 37 37 37 37 0 -0.659 0.001 0.000 7.000 0.000 C4 C3 #9 C8 #14 H5 37 37 37 5 0 179.387 0.001 0.000 7.000 0.000 C4 C5 #11 C6 #12 C7 37 37 37 37 0 -0.217 0.000 0.000 7.000 0.000 C4 C5 #11 C6 #12 H3 37 37 37 5 0 -179.853 0.000 0.000 7.000 0.000 C5 C4 #10 C3 #9 C8 37 37 37 37 0 0.621 0.001 0.000 7.000 0.000 C5 C6 #12 C7 #13 C8 37 37 37 37 0 0.181 0.000 0.000 7.000 0.000 C5 C6 #12 C7 #13 H4 37 37 37 5 0 -179.637 0.000 0.000 7.000 0.000 C6 C5 #11 C4 #10 H1 37 37 37 5 0 178.925 0.002 0.000 7.000 0.000 C6 C7 #13 C8 #14 H5 37 37 37 5 0 -179.783 0.000 0.000 7.000 0.000 C7 C6 #12 C5 #11 H2 37 37 37 5 0 179.409 0.001 0.000 7.000 0.000 C8 C3 #9 C4 #10 H1 37 37 37 5 0 -178.455 0.005 0.000 7.000 0.000 C8 C7 #13 C6 #12 H3 37 37 37 5 0 179.817 0.000 0.000 7.000 0.000 H1 C4 #10 C5 #11 H2 5 37 37 5 0 -0.701 0.001 0.000 7.000 0.000 H2 C5 #11 C6 #12 H3 5 37 37 5 0 -0.227 0.000 0.000 7.000 0.000 H3 C6 #12 C7 #13 H4 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 H4 C7 #13 C8 #14 H5 5 37 37 5 0 0.035 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.7619 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 21.103 17.916 36.148 -18.232 -2.559 5.745 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 S1 #1 3.576 0.013 0.511 -0.498 -9.432 4.040 0.113 N1 #4 S2 #2 4.145 -0.130 0.137 -0.267 2.581 4.162 0.130 N2 #5 S2 #2 3.901 -0.108 0.204 -0.312 0.000 4.075 0.118 N3 #6 O1 #3 3.872 -0.060 0.025 -0.085 16.319 3.559 0.074 C1 #7 O1 #3 3.017 0.653 1.313 -0.659 -20.091 3.916 0.061 C2 #8 S1 #1 3.696 0.033 0.626 -0.593 7.506 4.198 0.129 C2 #8 N2 #5 4.409 -0.042 0.010 -0.052 0.000 3.823 0.067 C2 #8 N3 #6 3.304 0.057 0.402 -0.345 -15.687 3.823 0.067 C3 #9 S1 #1 5.015 -0.078 0.017 -0.095 1.021 4.286 0.134 C3 #9 N3 #6 3.989 -0.063 0.056 -0.119 -2.396 3.955 0.063 C3 #9 C1 #7 3.675 0.027 0.347 -0.320 2.502 4.193 0.068 C4 #10 S2 #2 3.157 2.619 4.552 -1.932 2.295 4.286 0.134 C4 #10 O1 #3 3.644 -0.044 0.151 -0.195 5.765 3.916 0.061 C4 #10 N3 #6 4.028 -0.062 0.050 -0.112 4.129 3.955 0.063 C4 #10 C1 #7 4.032 -0.064 0.112 -0.175 -5.298 4.193 0.068 C5 #11 S2 #2 4.548 -0.119 0.062 -0.181 2.134 4.286 0.134 C5 #11 C2 #8 3.823 -0.051 0.159 -0.210 -6.027 4.095 0.067 C6 #12 C2 #8 4.299 -0.062 0.036 -0.097 -7.157 4.095 0.067 C6 #12 C3 #9 2.808 3.787 5.586 -1.799 -1.127 4.193 0.068 C7 #13 O1 #3 4.183 -0.053 0.026 -0.079 6.707 3.916 0.061 C7 #13 C2 #8 3.774 -0.042 0.186 -0.228 -6.104 4.095 0.067 C7 #13 C4 #10 2.794 3.972 5.827 -1.855 1.970 4.193 0.068 C8 #14 S2 #2 4.070 -0.118 0.257 -0.375 1.787 4.286 0.134 C8 #14 O1 #3 2.790 1.772 2.861 -1.089 7.499 3.916 0.061 C8 #14 C5 #11 2.786 4.080 5.968 -1.888 1.976 4.193 0.068 H1 #15 S2 #2 2.780 1.400 2.232 -0.832 -3.467 3.929 0.044 H1 #15 N3 #6 3.495 -0.032 0.021 -0.053 -4.750 3.368 0.034 H1 #15 C1 #7 3.599 -0.022 0.048 -0.069 5.925 3.793 0.025 H1 #15 C2 #8 2.823 0.260 0.542 -0.282 8.124 3.633 0.027 H1 #15 C6 #12 3.388 -0.003 0.100 -0.102 -1.630 3.793 0.025 H1 #15 C7 #13 3.880 -0.024 0.018 -0.042 -1.901 3.793 0.025 H1 #15 C8 #14 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H2 #16 C3 #9 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025 H2 #16 C7 #13 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025 H2 #16 C8 #14 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H2 #16 H1 #15 2.447 0.073 0.225 -0.152 2.244 2.970 0.022 H3 #17 C3 #9 3.895 -0.024 0.017 -0.041 1.088 3.793 0.025 H3 #17 C4 #10 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H3 #17 C8 #14 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H3 #17 H2 #16 2.479 0.055 0.194 -0.140 2.216 2.970 0.022 H4 #18 C3 #9 3.417 -0.007 0.090 -0.097 0.929 3.793 0.025 H4 #18 C4 #10 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H4 #18 C5 #11 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H4 #18 H3 #17 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H5 #19 S2 #2 4.397 -0.032 0.010 -0.042 -2.206 3.929 0.044 H5 #19 O1 #3 2.482 0.500 0.939 -0.440 -11.212 3.280 0.036 H5 #19 C2 #8 2.672 0.550 0.951 -0.401 8.576 3.633 0.027 H5 #19 C4 #10 3.410 -0.006 0.092 -0.098 -1.619 3.793 0.025 H5 #19 C5 #11 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H5 #19 C6 #12 3.395 -0.003 0.098 -0.101 -1.627 3.793 0.025 H5 #19 H4 #18 2.467 0.061 0.205 -0.144 2.226 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: OCTACHLORO-1,2-BIS(METHYLENE)CYCLOBUTANE (AT -95 DEG.C) 981051421 New Structure Name/Conformational Index: TAKHES RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL CL3 #3 CL CL4 #4 CL C1 #5 C=C C2 #6 CE4R C3 #7 CR4R C2B #8 CE4R C3B #9 CR4R C1B #10 C=C CL3B #11 CL CL4B #12 CL CL1B #13 CL CL2B #14 CL OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 CL3 #3 12 CL4 #4 12 C1 #5 2 C2 #6 30 C3 #7 20 C2B #8 30 C3B #9 20 C1B #10 2 CL3B #11 12 CL4B #12 12 CL1B #13 12 CL2B #14 12 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 CL3 #3 0.000 CL4 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C2B #8 0.000 C3B #9 0.000 C1B #10 0.000 CL3B #11 0.000 CL4B #12 0.000 CL1B #13 0.000 CL2B #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.140 CL2 #2 -0.140 CL3 #3 -0.290 CL4 #4 -0.290 C1 #5 0.311 C2 #6 -0.169 C3 #7 0.718 C2B #8 -0.169 C3B #9 0.718 C1B #10 0.311 CL3B #11 -0.290 CL4B #12 -0.290 CL1B #13 -0.140 CL2B #14 -0.140 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 31.54541 Bond Stretching 8.81929 Angle Bending 11.08182 Out-of-Plane Bending 0.01088 Stretch-Bend -8.94753 Bond Torsion Rotatable Bonds 0.97814 Ring Bonds 2.19198 Total Torsion 3.17012 Nonbonded vdW Repulsion 34.99079 vdW Attraction -28.29840 Net vdW 6.69239 Electrostatic 10.71844 RMS gradient = 3.04E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #5 12 2 0 1.739 1.720 0.019 0.082 3.390 CL2 #2 C1 #5 12 2 0 1.732 1.720 0.012 0.034 3.390 CL3 #3 C3 #7 12 20 0 1.830 1.751 0.079 1.098 2.859 CL4 #4 C3 #7 12 20 0 1.859 1.751 0.108 1.935 2.859 C1 #5 C2 #6 2 30 0 1.344 1.331 0.013 0.096 8.166 C2 #6 C3 #7 30 20 0 1.547 1.507 0.040 0.430 3.977 C2 #6 C2B #8 30 30 1 1.444 1.428 0.016 0.094 5.355 C3 #7 C3B #9 20 20 0 1.604 1.526 0.078 1.370 3.663 C2B #8 C3B #9 30 20 0 1.547 1.507 0.040 0.429 3.977 C2B #8 C1B #10 30 2 0 1.344 1.331 0.013 0.097 8.166 C3B #9 CL3B #11 20 12 0 1.830 1.751 0.079 1.098 2.859 C3B #9 CL4B #12 20 12 0 1.859 1.751 0.108 1.938 2.859 C1B #10 CL1B #13 2 12 0 1.739 1.720 0.019 0.082 3.390 C1B #10 CL2B #14 2 12 0 1.732 1.720 0.012 0.035 3.390 TOTAL BOND STRAIN ENERGY = 8.8193 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 C1 #5 CL2 12 2 12 0 114.000 119.105 -5.105 0.599 1.012 CL1 C1 #5 C2 12 2 30 0 121.988 122.753 -0.765 0.012 0.892 CL2 C1 #5 C2 12 2 30 0 123.971 122.753 1.218 0.029 0.892 C1 C2 #6 C3 2 30 20 0 131.826 132.187 -0.361 0.002 0.727 C1 C2 #6 C2B 2 30 30 1 137.755 132.225 5.530 0.484 0.751 C3 C2 #6 C2B 20 30 30 7 90.417 93.909 -3.492 0.326 1.191 CL3 C3 #7 CL4 12 20 12 0 107.646 117.603 -9.957 2.371 1.020 CL3 C3 #7 C2 12 20 30 0 118.333 120.399 -2.066 0.084 0.887 CL3 C3 #7 C3B 12 20 20 0 114.889 118.108 -3.219 0.201 0.866 CL4 C3 #7 C2 12 20 30 0 112.083 120.399 -8.316 1.423 0.887 CL4 C3 #7 C3B 12 20 20 0 118.174 118.108 0.066 0.000 0.866 C2 C3 #7 C3B 30 20 20 4 84.739 85.303 -0.564 0.010 1.399 C2 C2B #8 C3B 30 30 20 7 90.416 93.909 -3.493 0.326 1.191 C2 C2B #8 C1B 30 30 2 1 137.757 132.225 5.532 0.484 0.751 C3B C2B #8 C1B 20 30 2 0 131.825 132.187 -0.362 0.002 0.727 C3 C3B #9 C2B 20 20 30 4 84.741 85.303 -0.562 0.010 1.399 C3 C3B #9 CL3B 20 20 12 0 114.889 118.108 -3.219 0.201 0.866 C3 C3B #9 CL4B 20 20 12 0 118.174 118.108 0.066 0.000 0.866 C2B C3B #9 CL3B 30 20 12 0 118.334 120.399 -2.065 0.084 0.887 C2B C3B #9 CL4B 30 20 12 0 112.082 120.399 -8.317 1.423 0.887 CL3B C3B #9 CL4B 12 20 12 0 107.644 117.603 -9.959 2.372 1.020 C2B C1B #10 CL1B 30 2 12 0 121.990 122.753 -0.763 0.011 0.892 C2B C1B #10 CL2B 30 2 12 0 123.967 122.753 1.214 0.029 0.892 CL1B C1B #10 CL2B 12 2 12 0 114.003 119.105 -5.102 0.598 1.012 TOTAL ANGLE STRAIN ENERGY = 11.0818 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 C1 #5 CL2 12 2 12 0 114.000 -5.105 0.019 -0.120 0.500 CL2 C1 #5 CL1 12 2 12 0 114.000 -5.105 0.012 -0.077 0.500 CL1 C1 #5 C2 12 2 30 0 121.988 -0.765 0.019 -0.018 0.500 C2 C1 #5 CL1 30 2 12 0 121.988 -0.765 0.013 -0.007 0.300 CL2 C1 #5 C2 12 2 30 0 123.971 1.218 0.012 0.018 0.500 C2 C1 #5 CL2 30 2 12 0 123.971 1.218 0.013 0.012 0.300 C1 C2 #6 C3 2 30 20 0 131.826 -0.361 0.013 -0.004 0.300 C3 C2 #6 C1 20 30 2 0 131.826 -0.361 0.040 -0.011 0.300 C1 C2 #6 C2B 2 30 30 2 137.755 5.530 0.013 0.054 0.300 C2B C2 #6 C1 30 30 2 2 137.755 5.530 0.016 0.066 0.300 C3 C2 #6 C2B 20 30 30 10 90.417 -3.492 0.040 -0.106 0.300 C2B C2 #6 C3 30 30 20 10 90.417 -3.492 0.016 -0.042 0.300 CL3 C3 #7 CL4 12 20 12 0 107.646 -9.957 0.079 -0.987 0.500 CL4 C3 #7 CL3 12 20 12 0 107.646 -9.957 0.108 -1.346 0.500 CL3 C3 #7 C2 12 20 30 0 118.333 -2.066 0.079 -0.205 0.500 C2 C3 #7 CL3 30 20 12 0 118.333 -2.066 0.040 -0.063 0.300 CL3 C3 #7 C3B 12 20 20 0 114.889 -3.219 0.079 -0.198 0.310 CL4 C3 #7 C2 12 20 30 0 112.083 -8.316 0.108 -1.124 0.500 C2 C3 #7 CL4 30 20 12 0 112.083 -8.316 0.040 -0.253 0.300 CL4 C3 #7 C3B 12 20 20 0 118.174 0.066 0.108 0.006 0.310 C2 C3 #7 C3B 30 20 20 4 84.739 -0.564 0.040 -0.030 0.529 C3B C3 #7 C2 20 20 30 4 84.739 -0.564 0.078 -0.038 0.340 C2 C2B #8 C3B 30 30 20 10 90.416 -3.493 0.016 -0.042 0.300 C3B C2B #8 C2 20 30 30 10 90.416 -3.493 0.040 -0.106 0.300 C2 C2B #8 C1B 30 30 2 2 137.757 5.532 0.016 0.066 0.300 C1B C2B #8 C2 2 30 30 2 137.757 5.532 0.013 0.054 0.300 C3B C2B #8 C1B 20 30 2 0 131.825 -0.362 0.040 -0.011 0.300 C1B C2B #8 C3B 2 30 20 0 131.825 -0.362 0.013 -0.004 0.300 C3 C3B #9 C2B 20 20 30 4 84.741 -0.562 0.078 -0.037 0.340 C2B C3B #9 C3 30 20 20 4 84.741 -0.562 0.040 -0.030 0.529 CL3B C3B #9 C3 12 20 20 0 114.889 -3.219 0.079 -0.198 0.310 CL4B C3B #9 C3 12 20 20 0 118.174 0.066 0.108 0.006 0.310 C2B C3B #9 CL3B 30 20 12 0 118.334 -2.065 0.040 -0.063 0.300 CL3B C3B #9 C2B 12 20 30 0 118.334 -2.065 0.079 -0.205 0.500 C2B C3B #9 CL4B 30 20 12 0 112.082 -8.317 0.040 -0.253 0.300 CL4B C3B #9 C2B 12 20 30 0 112.082 -8.317 0.108 -1.126 0.500 CL3B C3B #9 CL4B 12 20 12 0 107.644 -9.959 0.079 -0.987 0.500 CL4B C3B #9 CL3B 12 20 12 0 107.644 -9.959 0.108 -1.348 0.500 C2B C1B #10 CL1B 30 2 12 0 121.990 -0.763 0.013 -0.007 0.300 CL1B C1B #10 C2B 12 2 30 0 121.990 -0.763 0.019 -0.018 0.500 C2B C1B #10 CL2B 30 2 12 0 123.967 1.214 0.013 0.012 0.300 CL2B C1B #10 C2B 12 2 30 0 123.967 1.214 0.012 0.018 0.500 CL1B C1B #10 CL2B 12 2 12 0 114.003 -5.102 0.019 -0.120 0.500 CL2B C1B #10 CL1B 12 2 12 0 114.003 -5.102 0.012 -0.078 0.500 TOTAL STRETCH-BEND STRAIN ENERGY = -8.9475 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- CL1 C1 CL2 C2 #6 12 2 12 30 1.892 0.002 0.020 CL1 C1 C2 CL2 #2 12 2 30 12 -2.038 0.002 0.020 CL2 C1 C2 CL1 #1 12 2 30 12 2.084 0.002 0.020 C1 C2 C3 C2B #8 2 30 20 30 -0.486 0.000 0.010 C1 C2 C2B C3 #7 2 30 30 20 0.538 0.000 0.010 C3 C2 C2B C1 #5 20 30 30 2 -0.362 0.000 0.010 C2 C2B C3B C1B #10 30 30 20 2 0.360 0.000 0.010 C2 C2B C1B C3B #9 30 30 2 20 -0.536 0.000 0.010 C3B C2B C1B C2 #6 20 30 2 30 0.483 0.000 0.010 C2B C1B CL1B CL2B #14 30 2 12 12 2.039 0.002 0.020 C2B C1B CL2B CL1B #13 30 2 12 12 -2.085 0.002 0.020 CL1B C1B CL2B C2B #8 12 2 12 30 1.893 0.002 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0109 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #5 C2 #6 C3 12 2 30 20 0 4.784 0.083 0.000 12.000 0.000 CL1 C1 #5 C2 #6 C2B 12 2 30 30 0 -175.938 0.060 0.000 12.000 0.000 CL2 C1 #5 C2 #6 C3 12 2 30 20 0 -172.759 0.191 0.000 12.000 0.000 CL2 C1 #5 C2 #6 C2B 12 2 30 30 0 6.519 0.155 0.000 12.000 0.000 CL3 C3 #7 C2 #6 C1 12 20 30 2 0 40.580 0.000 0.000 0.000 0.000 CL3 C3 #7 C2 #6 C2B 12 20 30 30 2 -138.935 0.000 0.000 0.000 0.000 CL3 C3 #7 C3B #9 C2B 12 20 20 30 0 140.741 0.147 0.000 0.000 0.200 CL3 C3 #7 C3B #9 CL3B 12 20 20 12 0 -100.397 0.152 0.000 0.000 0.200 CL3 C3 #7 C3B #9 CL4B 12 20 20 12 0 28.472 0.108 0.000 0.000 0.200 CL4 C3 #7 C2 #6 C1 12 20 30 2 0 -85.606 0.000 0.000 0.000 0.000 CL4 C3 #7 C2 #6 C2B 12 20 30 30 2 94.880 0.000 0.000 0.000 0.000 CL4 C3 #7 C3B #9 C2B 12 20 20 30 0 -90.388 0.102 0.000 0.000 0.200 CL4 C3 #7 C3B #9 CL3B 12 20 20 12 0 28.475 0.108 0.000 0.000 0.200 CL4 C3 #7 C3B #9 CL4B 12 20 20 12 0 157.343 0.062 0.000 0.000 0.200 C1 C2 #6 C3 #7 C3B 2 30 20 20 0 156.079 0.000 0.000 0.000 0.000 C1 C2 #6 C2B #8 C3B 2 30 30 20 1 -155.225 0.316 0.000 1.800 0.000 C1 C2 #6 C2B #8 C1B 2 30 30 2 1 25.311 0.329 0.000 1.800 0.000 C2 C3 #7 C3B #9 C2B 30 20 20 30 4 21.881 0.000 0.000 0.000 0.000 C2 C3 #7 C3B #9 CL3B 30 20 20 12 0 140.743 0.147 0.000 0.000 0.200 C2 C3 #7 C3B #9 CL4B 30 20 20 12 0 -90.388 0.102 0.000 0.000 0.200 C2 C2B #8 C3B #9 C3 30 30 20 20 4 -23.435 0.000 0.000 0.000 0.000 C2 C2B #8 C3B #9 CL3B 30 30 20 12 2 -138.936 0.000 0.000 0.000 0.000 C2 C2B #8 C3B #9 CL4B 30 30 20 12 2 94.881 0.000 0.000 0.000 0.000 C2 C2B #8 C1B #10 CL1B 30 30 2 12 0 -175.937 0.060 0.000 12.000 0.000 C2 C2B #8 C1B #10 CL2B 30 30 2 12 0 6.522 0.155 0.000 12.000 0.000 C3 C2 #6 C2B #8 C3B 20 30 30 20 4 24.237 0.303 0.000 1.800 0.000 C3 C2 #6 C2B #8 C1B 20 30 30 2 1 -155.227 0.316 0.000 1.800 0.000 C3 C3B #9 C2B #8 C1B 20 20 30 2 0 156.081 0.000 0.000 0.000 0.000 C2B C2 #6 C3 #7 C3B 30 30 20 20 4 -23.435 0.000 0.000 0.000 0.000 C3B C2B #8 C1B #10 CL1B 20 30 2 12 0 4.783 0.083 0.000 12.000 0.000 C3B C2B #8 C1B #10 CL2B 20 30 2 12 0 -172.758 0.191 0.000 12.000 0.000 C1B C2B #8 C3B #9 CL3B 2 30 20 12 0 40.580 0.000 0.000 0.000 0.000 C1B C2B #8 C3B #9 CL4B 2 30 20 12 0 -85.602 0.000 0.000 0.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.1701 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 18.389 6.692 34.991 -28.298 10.718 0.978 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL3 #3 CL1 #1 3.387 0.834 2.711 -1.878 3.922 4.089 0.276 CL3 #3 CL2 #2 5.113 -0.112 0.014 -0.127 2.611 4.089 0.276 CL4 #4 CL1 #1 4.007 -0.273 0.357 -0.631 3.323 4.089 0.276 CL4 #4 CL2 #2 5.247 -0.097 0.010 -0.107 2.545 4.089 0.276 C1 #5 CL3 #3 3.481 0.293 1.138 -0.845 -6.362 4.142 0.136 C1 #5 CL4 #4 3.685 -0.001 0.584 -0.585 -6.014 4.142 0.136 C3 #7 CL1 #1 3.314 0.447 1.396 -0.948 -7.441 4.017 0.136 C3 #7 CL2 #2 4.226 -0.124 0.071 -0.195 -5.855 4.017 0.136 C2B #8 CL1 #1 4.134 -0.136 0.140 -0.276 1.408 4.142 0.136 C2B #8 CL2 #2 3.415 0.457 1.413 -0.956 1.701 4.142 0.136 C2B #8 CL3 #3 3.751 -0.050 0.471 -0.521 3.211 4.142 0.136 C2B #8 CL4 #4 3.251 1.113 2.427 -1.314 3.698 4.142 0.136 C3B #9 CL1 #1 4.575 -0.091 0.025 -0.116 -7.218 4.017 0.136 C3B #9 CL2 #2 4.608 -0.088 0.023 -0.110 -7.167 4.017 0.136 C3B #9 C1 #5 3.428 0.139 0.548 -0.409 15.990 4.075 0.067 C1B #10 CL2 #2 3.701 -0.015 0.553 -0.568 -3.854 4.142 0.136 C1B #10 CL4 #4 4.237 -0.133 0.102 -0.235 -6.986 4.142 0.136 C1B #10 C1 #5 3.456 0.228 0.704 -0.476 6.870 4.193 0.068 C1B #10 C3 #7 3.428 0.139 0.548 -0.409 15.989 4.075 0.067 CL3B #11 CL3 #3 4.049 -0.276 0.313 -0.589 5.110 4.089 0.276 CL3B #11 CL4 #4 3.351 1.045 3.057 -2.012 6.158 4.089 0.276 CL3B #11 C2 #6 3.751 -0.050 0.471 -0.521 3.211 4.142 0.136 CL3B #11 C1B #10 3.481 0.293 1.138 -0.845 -6.362 4.142 0.136 CL4B #12 CL2 #2 5.144 -0.108 0.013 -0.122 2.596 4.089 0.276 CL4B #12 CL3 #3 3.351 1.045 3.056 -2.012 6.158 4.089 0.276 CL4B #12 CL4 #4 4.648 -0.186 0.052 -0.238 4.458 4.089 0.276 CL4B #12 C1 #5 4.237 -0.133 0.102 -0.235 -6.986 4.142 0.136 CL4B #12 C2 #6 3.251 1.113 2.427 -1.314 3.698 4.142 0.136 CL4B #12 C1B #10 3.685 -0.001 0.584 -0.585 -6.014 4.142 0.136 CL1B #13 C2 #6 4.134 -0.136 0.140 -0.276 1.408 4.142 0.136 CL1B #13 C3 #7 4.575 -0.091 0.025 -0.116 -7.217 4.017 0.136 CL1B #13 C3B #9 3.314 0.447 1.395 -0.948 -7.441 4.017 0.136 CL1B #13 CL3B #11 3.387 0.833 2.711 -1.878 3.922 4.089 0.276 CL1B #13 CL4B #12 4.007 -0.273 0.357 -0.630 3.323 4.089 0.276 CL2B #14 CL2 #2 3.290 1.480 3.744 -2.264 1.948 4.089 0.276 CL2B #14 CL4 #4 5.144 -0.108 0.013 -0.122 2.596 4.089 0.276 CL2B #14 C1 #5 3.701 -0.015 0.553 -0.568 -3.854 4.142 0.136 CL2B #14 C2 #6 3.415 0.457 1.413 -0.956 1.701 4.142 0.136 CL2B #14 C3 #7 4.608 -0.088 0.023 -0.110 -7.166 4.017 0.136 CL2B #14 C3B #9 4.226 -0.124 0.071 -0.195 -5.855 4.017 0.136 CL2B #14 CL3B #11 5.114 -0.112 0.014 -0.127 2.611 4.089 0.276 CL2B #14 CL4B #12 5.247 -0.097 0.010 -0.107 2.545 4.089 0.276 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: POTASSIUM 1,2-BENZISOTHIAZOL-3(2H)-THIONE 1,1-DIOXIDE MONOH 981051421 New Structure Name/Conformational Index: TAMMAV RING 1 HAS 2 SUBRINGS PI PAIR ON DICOORD N 5 SUBRING 1 has 2 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC EXOCYCLIC MULT BOND 11 10 EXOCYCLIC MULT BOND 6 7 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N S2 #2 S=C O1 #3 O2S O2 #4 O2S N1 #5 NM C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CB C7 #12 C=S H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 S2 #2 16 O1 #3 32 O2 #4 32 N1 #5 62 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 37 C7 #12 3 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 O2 #4 0.000 N1 #5 -1.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 C7 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.849 S2 #2 -0.380 O1 #3 -0.650 O2 #4 -0.650 N1 #5 -0.320 C1 #6 -0.009 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 -0.150 C6 #11 0.086 C7 #12 0.074 H2 #13 0.150 H3 #14 0.150 H4 #15 0.150 H5 #16 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 46.27018 Bond Stretching 2.48484 Angle Bending 17.98781 Out-of-Plane Bending 0.00000 Stretch-Bend -0.45922 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -3.38507 Total Torsion -3.38507 Nonbonded vdW Repulsion 31.38542 vdW Attraction -16.63721 Net vdW 14.74821 Electrostatic 14.89361 RMS gradient = 2.95E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #3 18 32 0 1.459 1.450 0.009 0.061 10.748 S1 #1 O2 #4 18 32 0 1.459 1.450 0.009 0.060 10.748 S1 #1 N1 #5 18 62 0 1.603 1.570 0.033 0.404 5.510 S1 #1 C1 #6 18 37 0 1.746 1.770 -0.024 0.142 3.281 S2 #2 C7 #12 16 3 0 1.683 1.665 0.018 0.101 4.735 N1 #5 C7 #12 62 3 0 1.349 1.322 0.027 0.377 7.568 C1 #6 C2 #7 37 37 0 1.380 1.374 0.006 0.013 5.573 C1 #6 C6 #11 37 37 0 1.380 1.374 0.006 0.013 5.573 C2 #7 C3 #8 37 37 0 1.394 1.374 0.020 0.155 5.573 C2 #7 H2 #13 37 5 0 1.083 1.084 -0.001 0.000 5.306 C3 #8 C4 #9 37 37 0 1.408 1.374 0.034 0.436 5.573 C3 #8 H3 #14 37 5 0 1.086 1.084 0.002 0.002 5.306 C4 #9 C5 #10 37 37 0 1.403 1.374 0.029 0.325 5.573 C4 #9 H4 #15 37 5 0 1.087 1.084 0.003 0.003 5.306 C5 #10 C6 #11 37 37 0 1.388 1.374 0.014 0.071 5.573 C5 #10 H5 #16 37 5 0 1.084 1.084 0.000 0.000 5.306 C6 #11 C7 #12 37 3 1 1.490 1.457 0.033 0.321 4.488 TOTAL BOND STRAIN ENERGY = 2.4848 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 116.205 120.924 -4.719 0.791 1.569 O1 S1 #1 N1 32 18 62 0 116.317 121.426 -5.109 0.786 1.326 O1 S1 #1 C1 32 18 37 0 103.151 105.280 -2.129 0.151 1.497 O2 S1 #1 N1 32 18 62 0 116.317 121.426 -5.109 0.786 1.326 O2 S1 #1 C1 32 18 37 0 103.155 105.280 -2.125 0.150 1.497 N1 S1 #1 C1 62 18 37 0 97.455 110.665 -13.210 4.922 1.178 S1 N1 #5 C7 18 62 3 0 111.008 111.144 -0.136 0.001 1.311 S1 C1 #6 C2 18 37 37 0 128.442 113.991 14.451 4.235 1.029 S1 C1 #6 C6 18 37 37 0 107.194 113.991 -6.797 1.092 1.029 C2 C1 #6 C6 37 37 37 0 124.364 119.977 4.387 0.274 0.669 C1 C2 #7 C3 37 37 37 0 116.761 119.977 -3.216 0.155 0.669 C1 C2 #7 H2 37 37 5 0 120.489 120.571 -0.082 0.000 0.563 C3 C2 #7 H2 37 37 5 0 122.750 120.571 2.179 0.058 0.563 C2 C3 #8 C4 37 37 37 0 120.387 119.977 0.410 0.002 0.669 C2 C3 #8 H3 37 37 5 0 119.700 120.571 -0.871 0.009 0.563 C4 C3 #8 H3 37 37 5 0 119.913 120.571 -0.658 0.005 0.563 C3 C4 #9 C5 37 37 37 0 120.915 119.977 0.938 0.013 0.669 C3 C4 #9 H4 37 37 5 0 119.604 120.571 -0.967 0.012 0.563 C5 C4 #9 H4 37 37 5 0 119.481 120.571 -1.090 0.015 0.563 C4 C5 #10 C6 37 37 37 0 118.475 119.977 -1.502 0.033 0.669 C4 C5 #10 H5 37 37 5 0 120.413 120.571 -0.158 0.000 0.563 C6 C5 #10 H5 37 37 5 0 121.112 120.571 0.541 0.004 0.563 C1 C6 #11 C5 37 37 37 0 119.098 119.977 -0.879 0.011 0.669 C1 C6 #11 C7 37 37 3 1 110.671 114.475 -3.804 0.260 0.798 C5 C6 #11 C7 37 37 3 1 130.231 114.475 15.756 3.865 0.798 S2 C7 #12 N1 16 3 62 0 122.840 126.347 -3.507 0.266 0.963 S2 C7 #12 C6 16 3 37 1 123.488 121.415 2.073 0.087 0.934 N1 C7 #12 C6 62 3 37 1 113.672 114.132 -0.460 0.005 1.085 TOTAL ANGLE STRAIN ENERGY = 17.9878 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 116.205 -4.719 0.009 -0.043 0.404 O2 S1 #1 O1 32 18 32 0 116.205 -4.719 0.009 -0.042 0.404 O1 S1 #1 N1 32 18 62 0 116.317 -5.109 0.009 -0.034 0.300 N1 S1 #1 O1 62 18 32 0 116.317 -5.109 0.033 -0.127 0.300 O1 S1 #1 C1 32 18 37 0 103.151 -2.129 0.009 -0.014 0.300 C1 S1 #1 O1 37 18 32 0 103.151 -2.129 -0.024 0.038 0.300 O2 S1 #1 N1 32 18 62 0 116.317 -5.109 0.009 -0.034 0.300 N1 S1 #1 O2 62 18 32 0 116.317 -5.109 0.033 -0.127 0.300 O2 S1 #1 C1 32 18 37 0 103.155 -2.125 0.009 -0.014 0.300 C1 S1 #1 O2 37 18 32 0 103.155 -2.125 -0.024 0.038 0.300 N1 S1 #1 C1 62 18 37 0 97.455 -13.210 0.033 -0.328 0.300 C1 S1 #1 N1 37 18 62 0 97.455 -13.210 -0.024 0.238 0.300 S1 N1 #5 C7 18 62 3 0 111.008 -0.136 0.033 -0.006 0.500 C7 N1 #5 S1 3 62 18 0 111.008 -0.136 0.027 -0.003 0.300 S1 C1 #6 C2 18 37 37 0 128.442 14.451 -0.024 -0.434 0.500 C2 C1 #6 S1 37 37 18 0 128.442 14.451 0.006 0.063 0.300 S1 C1 #6 C6 18 37 37 0 107.194 -6.797 -0.024 0.204 0.500 C6 C1 #6 S1 37 37 18 0 107.194 -6.797 0.006 -0.029 0.300 C2 C1 #6 C6 37 37 37 0 124.364 4.387 0.006 -0.026 -0.411 C6 C1 #6 C2 37 37 37 0 124.364 4.387 0.006 -0.026 -0.411 C1 C2 #7 C3 37 37 37 0 116.761 -3.216 0.006 0.019 -0.411 C3 C2 #7 C1 37 37 37 0 116.761 -3.216 0.020 0.067 -0.411 C1 C2 #7 H2 37 37 5 0 120.489 -0.082 0.006 0.000 0.250 H2 C2 #7 C1 5 37 37 0 120.489 -0.082 -0.001 0.000 0.279 C3 C2 #7 H2 37 37 5 0 122.750 2.179 0.020 0.027 0.250 H2 C2 #7 C3 5 37 37 0 122.750 2.179 -0.001 -0.001 0.279 C2 C3 #8 C4 37 37 37 0 120.387 0.410 0.020 -0.008 -0.411 C4 C3 #8 C2 37 37 37 0 120.387 0.410 0.034 -0.014 -0.411 C2 C3 #8 H3 37 37 5 0 119.700 -0.871 0.020 -0.011 0.250 H3 C3 #8 C2 5 37 37 0 119.700 -0.871 0.002 -0.001 0.279 C4 C3 #8 H3 37 37 5 0 119.913 -0.658 0.034 -0.014 0.250 H3 C3 #8 C4 5 37 37 0 119.913 -0.658 0.002 -0.001 0.279 C3 C4 #9 C5 37 37 37 0 120.915 0.938 0.034 -0.033 -0.411 C5 C4 #9 C3 37 37 37 0 120.915 0.938 0.029 -0.028 -0.411 C3 C4 #9 H4 37 37 5 0 119.604 -0.967 0.034 -0.021 0.250 H4 C4 #9 C3 5 37 37 0 119.604 -0.967 0.003 -0.002 0.279 C5 C4 #9 H4 37 37 5 0 119.481 -1.090 0.029 -0.020 0.250 H4 C4 #9 C5 5 37 37 0 119.481 -1.090 0.003 -0.002 0.279 C4 C5 #10 C6 37 37 37 0 118.475 -1.502 0.029 0.045 -0.411 C6 C5 #10 C4 37 37 37 0 118.475 -1.502 0.014 0.021 -0.411 C4 C5 #10 H5 37 37 5 0 120.413 -0.158 0.029 -0.003 0.250 H5 C5 #10 C4 5 37 37 0 120.413 -0.158 0.000 0.000 0.279 C6 C5 #10 H5 37 37 5 0 121.112 0.541 0.014 0.005 0.250 H5 C5 #10 C6 5 37 37 0 121.112 0.541 0.000 0.000 0.279 C1 C6 #11 C5 37 37 37 0 119.098 -0.879 0.006 0.005 -0.411 C5 C6 #11 C1 37 37 37 0 119.098 -0.879 0.014 0.012 -0.411 C1 C6 #11 C7 37 37 3 1 110.671 -3.804 0.006 -0.012 0.217 C7 C6 #11 C1 3 37 37 1 110.671 -3.804 0.033 -0.056 0.179 C5 C6 #11 C7 37 37 3 1 130.231 15.756 0.014 0.116 0.217 C7 C6 #11 C5 3 37 37 1 130.231 15.756 0.033 0.231 0.179 S2 C7 #12 N1 16 3 62 0 122.840 -3.507 0.018 -0.077 0.500 N1 C7 #12 S2 62 3 16 0 122.840 -3.507 0.027 -0.071 0.300 S2 C7 #12 C6 16 3 37 2 123.488 2.073 0.018 0.046 0.500 C6 C7 #12 S2 37 3 16 2 123.488 2.073 0.033 0.051 0.300 N1 C7 #12 C6 62 3 37 1 113.672 -0.460 0.027 -0.009 0.300 C6 C7 #12 N1 37 3 62 1 113.672 -0.460 0.033 -0.011 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4592 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 C6 #11 18 37 37 37 0.000 0.000 0.035 S1 C1 C6 C2 #7 18 37 37 37 0.000 0.000 0.035 C2 C1 C6 S1 #1 37 37 37 18 0.000 0.000 0.035 C1 C2 C3 H2 #13 37 37 37 5 0.000 0.000 0.015 C1 C2 H2 C3 #8 37 37 5 37 0.000 0.000 0.015 C3 C2 H2 C1 #6 37 37 5 37 0.000 0.000 0.015 C2 C3 C4 H3 #14 37 37 37 5 0.000 0.000 0.015 C2 C3 H3 C4 #9 37 37 5 37 0.000 0.000 0.015 C4 C3 H3 C2 #7 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H4 #15 37 37 37 5 0.000 0.000 0.015 C3 C4 H4 C5 #10 37 37 5 37 0.000 0.000 0.015 C5 C4 H4 C3 #8 37 37 5 37 0.000 0.000 0.015 C4 C5 C6 H5 #16 37 37 37 5 0.000 0.000 0.015 C4 C5 H5 C6 #11 37 37 5 37 0.000 0.000 0.015 C6 C5 H5 C4 #9 37 37 5 37 0.000 0.000 0.015 C1 C6 C5 C7 #12 37 37 37 3 0.000 0.000 0.027 C1 C6 C7 C5 #10 37 37 3 37 0.000 0.000 0.027 C5 C6 C7 C1 #6 37 37 3 37 0.000 0.000 0.027 S2 C7 N1 C6 #11 16 3 62 37 0.000 0.000 0.130 S2 C7 C6 N1 #5 16 3 37 62 0.000 0.000 0.130 N1 C7 C6 S2 #2 62 3 37 16 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #5 C7 #12 S2 18 62 3 16 0 179.999 0.000 0.000 3.600 0.000 S1 N1 #5 C7 #12 C6 18 62 3 37 2 0.003 0.000 0.000 3.600 0.000 S1 C1 #6 C2 #7 C3 18 37 37 37 0 179.999 0.000 0.000 7.000 0.000 S1 C1 #6 C2 #7 H2 18 37 37 5 0 -0.008 0.000 0.000 7.000 0.000 S1 C1 #6 C6 #11 C5 18 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 S1 C1 #6 C6 #11 C7 18 37 37 3 0 0.004 0.000 0.000 7.000 0.000 S2 C7 #12 C6 #11 C1 16 3 37 37 1 179.999 0.000 0.000 2.500 0.000 S2 C7 #12 C6 #11 C5 16 3 37 37 1 0.003 0.000 0.000 2.500 0.000 O1 S1 #1 N1 #5 C7 32 18 62 3 0 108.705 0.458 0.000 0.000 0.500 O1 S1 #1 C1 #6 C2 32 18 37 37 0 60.681 -0.863 -0.173 -0.965 -0.610 O1 S1 #1 C1 #6 C6 32 18 37 37 0 -119.325 -1.387 -0.173 -0.965 -0.610 O2 S1 #1 N1 #5 C7 32 18 62 3 0 -108.711 0.458 0.000 0.000 0.500 O2 S1 #1 C1 #6 C2 32 18 37 37 0 -60.672 -0.863 -0.173 -0.965 -0.610 O2 S1 #1 C1 #6 C6 32 18 37 37 0 119.322 -1.388 -0.173 -0.965 -0.610 N1 S1 #1 C1 #6 C2 62 18 37 37 0 -179.996 0.000 0.000 -1.200 -0.300 N1 S1 #1 C1 #6 C6 62 18 37 37 0 -0.002 -0.300 0.000 -1.200 -0.300 N1 C7 #12 C6 #11 C1 62 3 37 37 1 -0.005 0.000 0.000 2.500 0.000 N1 C7 #12 C6 #11 C5 62 3 37 37 1 179.999 0.000 0.000 2.500 0.000 C1 S1 #1 N1 #5 C7 37 18 62 3 0 -0.001 0.500 0.000 0.000 0.500 C1 C2 #7 C3 #8 C4 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C1 C2 #7 C3 #8 H3 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 C4 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C1 C6 #11 C5 #10 H5 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 C5 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C2 C1 #6 C6 #11 C7 37 37 37 3 0 179.999 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 C5 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C2 C3 #8 C4 #9 H4 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C3 C2 #7 C1 #6 C6 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 C6 37 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C3 C4 #9 C5 #10 H5 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C4 C3 #8 C2 #7 H2 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C4 C5 #10 C6 #11 C7 37 37 37 3 0 179.997 0.000 0.000 7.000 0.000 C5 C4 #9 C3 #8 H3 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C6 C1 #6 C2 #7 H2 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C6 C5 #10 C4 #9 H4 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C7 C6 #11 C5 #10 H5 3 37 37 5 0 0.002 0.000 0.000 7.000 0.000 H2 C2 #7 C3 #8 H3 5 37 37 5 0 0.001 0.000 0.000 7.000 0.000 H3 C3 #8 C4 #9 H4 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 H4 C4 #9 C5 #10 H5 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -3.3851 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 29.642 14.748 31.385 -16.637 14.894 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S2 #2 S1 #1 4.064 -0.160 0.635 -0.795 -19.535 4.391 0.240 O1 #3 S2 #2 4.982 -0.064 0.015 -0.079 16.302 4.287 0.106 O2 #4 S2 #2 4.982 -0.064 0.015 -0.079 16.302 4.287 0.106 C1 #6 S2 #2 3.962 0.003 0.555 -0.552 0.212 4.459 0.128 C2 #7 S2 #2 5.211 -0.075 0.017 -0.092 3.598 4.459 0.128 C2 #7 O1 #3 3.210 0.296 0.795 -0.499 7.450 3.955 0.064 C2 #7 O2 #4 3.210 0.296 0.795 -0.500 7.450 3.955 0.064 C2 #7 N1 #5 3.878 -0.050 0.176 -0.226 3.045 4.174 0.070 C3 #8 S1 #1 4.049 -0.133 0.157 -0.290 -7.739 4.100 0.133 C3 #8 O1 #3 4.477 -0.044 0.013 -0.057 7.152 3.955 0.064 C3 #8 O2 #4 4.477 -0.044 0.013 -0.057 7.152 3.955 0.064 C3 #8 N1 #5 4.811 -0.044 0.011 -0.055 3.280 4.174 0.070 C4 #9 S1 #1 4.453 -0.109 0.046 -0.155 -9.392 4.100 0.133 C4 #9 S2 #2 4.730 -0.114 0.060 -0.174 3.960 4.459 0.128 C4 #9 N1 #5 4.747 -0.047 0.013 -0.060 3.324 4.174 0.070 C4 #9 C1 #6 2.728 4.984 7.144 -2.160 0.121 4.193 0.068 C5 #10 S1 #1 3.861 -0.110 0.285 -0.395 -8.111 4.100 0.133 C5 #10 S2 #2 3.332 2.089 3.775 -1.686 4.198 4.459 0.128 C5 #10 N1 #5 3.720 -0.003 0.292 -0.296 3.172 4.174 0.070 C5 #10 C2 #7 2.834 3.449 5.144 -1.694 1.943 4.193 0.068 C6 #11 O1 #3 3.431 0.047 0.372 -0.325 -4.009 3.955 0.064 C6 #11 O2 #4 3.431 0.047 0.372 -0.325 -4.009 3.955 0.064 C6 #11 C3 #8 2.788 4.050 5.929 -1.879 -1.135 4.193 0.068 C7 #12 O1 #3 3.439 -0.017 0.256 -0.272 -3.425 3.823 0.068 C7 #12 O2 #4 3.439 -0.017 0.256 -0.272 -3.425 3.823 0.068 C7 #12 C2 #7 3.691 -0.019 0.245 -0.264 -0.737 4.095 0.067 C7 #12 C3 #8 4.258 -0.063 0.040 -0.104 -0.853 4.095 0.067 C7 #12 C4 #9 3.838 -0.053 0.151 -0.204 -0.709 4.095 0.067 H2 #13 S1 #1 3.046 0.132 0.479 -0.347 10.245 3.643 0.054 H2 #13 O1 #3 3.157 -0.027 0.078 -0.105 -10.096 3.368 0.034 H2 #13 O2 #4 3.157 -0.027 0.078 -0.105 -10.096 3.368 0.034 H2 #13 C4 #9 3.431 -0.008 0.086 -0.095 -1.610 3.793 0.025 H2 #13 C5 #10 3.917 -0.024 0.016 -0.040 -1.883 3.793 0.025 H2 #13 C6 #11 3.410 -0.006 0.093 -0.098 0.931 3.793 0.025 H3 #14 C1 #6 3.355 0.003 0.113 -0.109 -0.099 3.793 0.025 H3 #14 C5 #10 3.426 -0.008 0.088 -0.095 -1.612 3.793 0.025 H3 #14 C6 #11 3.875 -0.024 0.019 -0.043 1.094 3.793 0.025 H3 #14 H2 #13 2.519 0.036 0.162 -0.126 2.182 2.970 0.022 H4 #15 C1 #6 3.814 -0.025 0.023 -0.047 -0.116 3.793 0.025 H4 #15 C2 #7 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H4 #15 C6 #11 3.384 -0.002 0.102 -0.103 0.938 3.793 0.025 H4 #15 H3 #14 2.487 0.051 0.188 -0.137 2.209 2.970 0.022 H5 #16 S2 #2 3.045 0.803 1.374 -0.571 -6.116 4.159 0.038 H5 #16 C1 #6 3.378 -0.001 0.104 -0.105 -0.098 3.793 0.025 H5 #16 C2 #7 3.918 -0.024 0.016 -0.040 -1.883 3.793 0.025 H5 #16 C3 #8 3.428 -0.008 0.087 -0.095 -1.611 3.793 0.025 H5 #16 C7 #12 2.917 0.153 0.381 -0.228 0.929 3.633 0.027 H5 #16 H4 #15 2.487 0.051 0.187 -0.137 2.209 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-NITRO-2-PHENYLCYCLOPROP-2-ENE-CARBONITRILE 981051421 New Structure Name/Conformational Index: TANHAR RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR3R C2 #2 C=C C3 #3 C=C C4 #4 CSP C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB N1 #11 NSP N2 #12 NO2 O1 #13 O2N O2 #14 O2N H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 22 C2 #2 2 C3 #3 2 C4 #4 4 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 N1 #11 42 N2 #12 45 O1 #13 32 O2 #14 32 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 N1 #11 0.000 N2 #12 0.000 O1 #13 0.000 O2 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.350 C2 #2 -0.068 C3 #3 -0.190 C4 #4 0.452 C5 #5 0.028 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 -0.150 N1 #11 -0.557 N2 #12 0.875 O1 #13 -0.520 O2 #14 -0.520 H1 #15 0.150 H2 #16 0.150 H3 #17 0.150 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 51.35227 Bond Stretching 2.71123 Angle Bending 33.35568 Out-of-Plane Bending 0.00273 Stretch-Bend -2.05937 Bond Torsion Rotatable Bonds 0.44225 Ring Bonds 0.00276 Total Torsion 0.44502 Nonbonded vdW Repulsion 35.62446 vdW Attraction -19.06092 Net vdW 16.56355 Electrostatic 0.33343 RMS gradient = 5.29E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 22 2 0 1.450 1.448 0.002 0.002 4.926 C1 #1 C3 #3 22 2 0 1.454 1.448 0.006 0.011 4.926 C1 #1 C4 #4 22 4 0 1.433 1.426 0.007 0.019 5.400 C1 #1 N2 #12 22 45 0 1.476 1.452 0.024 0.175 4.311 C2 #2 C3 #3 2 2 0 1.301 1.333 -0.032 0.771 9.505 C2 #2 C5 #5 2 37 1 1.422 1.449 -0.027 0.286 5.007 C3 #3 H1 #15 2 5 0 1.061 1.083 -0.022 0.197 5.170 C4 #4 N1 #11 4 42 0 1.161 1.160 0.001 0.002 16.582 C5 #5 C6 #6 37 37 0 1.399 1.374 0.025 0.239 5.573 C5 #5 C10 #10 37 37 0 1.400 1.374 0.026 0.248 5.573 C6 #6 C7 #7 37 37 0 1.397 1.374 0.023 0.207 5.573 C6 #6 H2 #16 37 5 0 1.088 1.084 0.004 0.007 5.306 C7 #7 C8 #8 37 37 0 1.393 1.374 0.019 0.142 5.573 C7 #7 H3 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #8 C9 #9 37 37 0 1.393 1.374 0.019 0.139 5.573 C8 #8 H4 #18 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #9 C10 #10 37 37 0 1.397 1.374 0.023 0.202 5.573 C9 #9 H5 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #10 H6 #20 37 5 0 1.088 1.084 0.004 0.006 5.306 N2 #12 O1 #13 45 32 0 1.239 1.233 0.006 0.022 9.420 N2 #12 O2 #14 45 32 0 1.239 1.233 0.006 0.025 9.420 TOTAL BOND STRAIN ENERGY = 2.7112 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 2 22 2 3 53.214 48.820 4.394 0.108 0.263 C2 C1 #1 C4 2 22 4 0 125.557 126.957 -1.400 0.034 0.784 C2 C1 #1 N2 2 22 45 0 117.069 116.146 0.923 0.019 1.009 C3 C1 #1 C4 2 22 4 0 125.167 126.957 -1.790 0.056 0.784 C3 C1 #1 N2 2 22 45 0 117.007 116.146 0.861 0.016 1.009 C4 C1 #1 N2 4 22 45 0 109.102 112.227 -3.125 0.238 1.089 C1 C2 #2 C3 22 2 2 3 63.524 66.165 -2.641 0.023 0.149 C1 C2 #2 C5 22 2 37 1 145.866 124.693 21.173 6.750 0.806 C3 C2 #2 C5 2 2 37 1 150.609 117.508 33.101 11.045 0.598 C1 C3 #3 C2 22 2 2 3 63.262 66.165 -2.903 0.028 0.149 C1 C3 #3 H1 22 2 5 0 146.157 120.000 26.157 6.547 0.534 C2 C3 #3 H1 2 2 5 0 150.581 121.004 29.577 8.142 0.535 C1 C4 #4 N1 22 4 42 0 178.802 180.000 -1.198 0.015 0.472 C2 C5 #5 C6 2 37 37 1 120.696 119.695 1.001 0.016 0.712 C2 C5 #5 C10 2 37 37 1 120.227 119.695 0.532 0.004 0.712 C6 C5 #5 C10 37 37 37 0 119.077 119.977 -0.900 0.012 0.669 C5 C6 #6 C7 37 37 37 0 120.401 119.977 0.424 0.003 0.669 C5 C6 #6 H2 37 37 5 0 121.176 120.571 0.605 0.005 0.563 C7 C6 #6 H2 37 37 5 0 118.421 120.571 -2.150 0.058 0.563 C6 C7 #7 C8 37 37 37 0 120.116 119.977 0.139 0.000 0.669 C6 C7 #7 H3 37 37 5 0 119.922 120.571 -0.649 0.005 0.563 C8 C7 #7 H3 37 37 5 0 119.962 120.571 -0.609 0.005 0.563 C7 C8 #8 C9 37 37 37 0 119.882 119.977 -0.095 0.000 0.669 C7 C8 #8 H4 37 37 5 0 120.037 120.571 -0.534 0.004 0.563 C9 C8 #8 H4 37 37 5 0 120.081 120.571 -0.490 0.003 0.563 C8 C9 #9 C10 37 37 37 0 120.038 119.977 0.061 0.000 0.669 C8 C9 #9 H5 37 37 5 0 119.956 120.571 -0.615 0.005 0.563 C10 C9 #9 H5 37 37 5 0 120.006 120.571 -0.565 0.004 0.563 C5 C10 #10 C9 37 37 37 0 120.485 119.977 0.508 0.004 0.669 C5 C10 #10 H6 37 37 5 0 120.735 120.571 0.164 0.000 0.563 C9 C10 #10 H6 37 37 5 0 118.780 120.571 -1.791 0.040 0.563 C1 N2 #12 O1 22 45 32 0 117.144 117.503 -0.359 0.004 1.293 C1 N2 #12 O2 22 45 32 0 117.020 117.503 -0.483 0.007 1.293 O1 N2 #12 O2 32 45 32 0 125.833 128.036 -2.203 0.158 1.467 TOTAL ANGLE STRAIN ENERGY = 33.3557 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 2 22 2 5 53.214 4.394 0.002 0.007 0.300 C3 C1 #1 C2 2 22 2 5 53.214 4.394 0.006 0.018 0.300 C2 C1 #1 C4 2 22 4 0 125.557 -1.400 0.002 -0.002 0.300 C4 C1 #1 C2 4 22 2 0 125.557 -1.400 0.007 -0.007 0.300 C2 C1 #1 N2 2 22 45 0 117.069 0.923 0.002 0.002 0.300 N2 C1 #1 C2 45 22 2 0 117.069 0.923 0.024 0.017 0.300 C3 C1 #1 C4 2 22 4 0 125.167 -1.790 0.006 -0.007 0.300 C4 C1 #1 C3 4 22 2 0 125.167 -1.790 0.007 -0.009 0.300 C3 C1 #1 N2 2 22 45 0 117.007 0.861 0.006 0.004 0.300 N2 C1 #1 C3 45 22 2 0 117.007 0.861 0.024 0.016 0.300 C4 C1 #1 N2 4 22 45 0 109.102 -3.125 0.007 -0.016 0.300 N2 C1 #1 C4 45 22 4 0 109.102 -3.125 0.024 -0.057 0.300 C1 C2 #2 C3 22 2 2 5 63.524 -2.641 0.002 -0.004 0.300 C3 C2 #2 C1 2 2 22 5 63.524 -2.641 -0.032 0.065 0.300 C1 C2 #2 C5 22 2 37 2 145.866 21.173 0.002 0.035 0.300 C5 C2 #2 C1 37 2 22 2 145.866 21.173 -0.027 -0.437 0.300 C3 C2 #2 C5 2 2 37 2 150.609 33.101 -0.032 -0.386 0.143 C5 C2 #2 C3 37 2 2 2 150.609 33.101 -0.027 -0.392 0.172 C1 C3 #3 C2 22 2 2 5 63.262 -2.903 0.006 -0.012 0.300 C2 C3 #3 C1 2 2 22 5 63.262 -2.903 -0.032 0.071 0.300 C1 C3 #3 H1 22 2 5 0 146.157 26.157 0.006 0.109 0.300 H1 C3 #3 C1 5 2 22 0 146.157 26.157 -0.022 -0.148 0.100 C2 C3 #3 H1 2 2 5 0 150.581 29.577 -0.032 -0.500 0.207 H1 C3 #3 C2 5 2 2 0 150.581 29.577 -0.022 -0.262 0.157 C2 C5 #5 C6 2 37 37 1 120.696 1.001 -0.027 -0.022 0.321 C6 C5 #5 C2 37 37 2 1 120.696 1.001 0.025 0.015 0.235 C2 C5 #5 C10 2 37 37 1 120.227 0.532 -0.027 -0.012 0.321 C10 C5 #5 C2 37 37 2 1 120.227 0.532 0.026 0.008 0.235 C6 C5 #5 C10 37 37 37 0 119.077 -0.900 0.025 0.023 -0.411 C10 C5 #5 C6 37 37 37 0 119.077 -0.900 0.026 0.024 -0.411 C5 C6 #6 C7 37 37 37 0 120.401 0.424 0.025 -0.011 -0.411 C7 C6 #6 C5 37 37 37 0 120.401 0.424 0.023 -0.010 -0.411 C5 C6 #6 H2 37 37 5 0 121.176 0.605 0.025 0.010 0.250 H2 C6 #6 C5 5 37 37 0 121.176 0.605 0.004 0.002 0.279 C7 C6 #6 H2 37 37 5 0 118.421 -2.150 0.023 -0.031 0.250 H2 C6 #6 C7 5 37 37 0 118.421 -2.150 0.004 -0.006 0.279 C6 C7 #7 C8 37 37 37 0 120.116 0.139 0.023 -0.003 -0.411 C8 C7 #7 C6 37 37 37 0 120.116 0.139 0.019 -0.003 -0.411 C6 C7 #7 H3 37 37 5 0 119.922 -0.649 0.023 -0.009 0.250 H3 C7 #7 C6 5 37 37 0 119.922 -0.649 0.003 -0.002 0.279 C8 C7 #7 H3 37 37 5 0 119.962 -0.609 0.019 -0.007 0.250 H3 C7 #7 C8 5 37 37 0 119.962 -0.609 0.003 -0.001 0.279 C7 C8 #8 C9 37 37 37 0 119.882 -0.095 0.019 0.002 -0.411 C9 C8 #8 C7 37 37 37 0 119.882 -0.095 0.019 0.002 -0.411 C7 C8 #8 H4 37 37 5 0 120.037 -0.534 0.019 -0.006 0.250 H4 C8 #8 C7 5 37 37 0 120.037 -0.534 0.003 -0.001 0.279 C9 C8 #8 H4 37 37 5 0 120.081 -0.490 0.019 -0.006 0.250 H4 C8 #8 C9 5 37 37 0 120.081 -0.490 0.003 -0.001 0.279 C8 C9 #9 C10 37 37 37 0 120.038 0.061 0.019 -0.001 -0.411 C10 C9 #9 C8 37 37 37 0 120.038 0.061 0.023 -0.001 -0.411 C8 C9 #9 H5 37 37 5 0 119.956 -0.615 0.019 -0.007 0.250 H5 C9 #9 C8 5 37 37 0 119.956 -0.615 0.003 -0.001 0.279 C10 C9 #9 H5 37 37 5 0 120.006 -0.565 0.023 -0.008 0.250 H5 C9 #9 C10 5 37 37 0 120.006 -0.565 0.003 -0.001 0.279 C5 C10 #10 C9 37 37 37 0 120.485 0.508 0.026 -0.013 -0.411 C9 C10 #10 C5 37 37 37 0 120.485 0.508 0.023 -0.012 -0.411 C5 C10 #10 H6 37 37 5 0 120.735 0.164 0.026 0.003 0.250 H6 C10 #10 C5 5 37 37 0 120.735 0.164 0.004 0.000 0.279 C9 C10 #10 H6 37 37 5 0 118.780 -1.791 0.023 -0.026 0.250 H6 C10 #10 C9 5 37 37 0 118.780 -1.791 0.004 -0.005 0.279 C1 N2 #12 O1 22 45 32 0 117.144 -0.359 0.024 -0.007 0.300 O1 N2 #12 C1 32 45 22 0 117.144 -0.359 0.006 -0.002 0.300 C1 N2 #12 O2 22 45 32 0 117.020 -0.483 0.024 -0.009 0.300 O2 N2 #12 C1 32 45 22 0 117.020 -0.483 0.006 -0.002 0.300 O1 N2 #12 O2 32 45 32 0 125.833 -2.203 0.006 -0.010 0.300 O2 N2 #12 O1 32 45 32 0 125.833 -2.203 0.006 -0.010 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -2.0594 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 C3 C5 #5 22 2 2 37 -0.132 0.000 0.020 C1 C2 C5 C3 #3 22 2 37 2 0.211 0.000 0.020 C3 C2 C5 C1 #1 2 2 37 22 -0.241 0.000 0.020 C1 C3 C2 H1 #15 22 2 2 5 -0.069 0.000 0.020 C1 C3 H1 C2 #2 22 2 5 2 0.111 0.000 0.020 C2 C3 H1 C1 #1 2 2 5 22 -0.126 0.000 0.020 C2 C5 C6 C10 #10 2 37 37 37 0.117 0.000 0.031 C2 C5 C10 C6 #6 2 37 37 37 -0.116 0.000 0.031 C6 C5 C10 C2 #2 37 37 37 2 0.115 0.000 0.031 C5 C6 C7 H2 #16 37 37 37 5 0.340 0.000 0.015 C5 C6 H2 C7 #7 37 37 5 37 -0.342 0.000 0.015 C7 C6 H2 C5 #5 37 37 5 37 0.333 0.000 0.015 C6 C7 C8 H3 #17 37 37 37 5 0.128 0.000 0.015 C6 C7 H3 C8 #8 37 37 5 37 -0.127 0.000 0.015 C8 C7 H3 C6 #6 37 37 5 37 0.127 0.000 0.015 C7 C8 C9 H4 #18 37 37 37 5 0.086 0.000 0.015 C7 C8 H4 C9 #9 37 37 5 37 -0.086 0.000 0.015 C9 C8 H4 C7 #7 37 37 5 37 0.086 0.000 0.015 C8 C9 C10 H5 #19 37 37 37 5 0.000 0.000 0.015 C8 C9 H5 C10 #10 37 37 5 37 0.000 0.000 0.015 C10 C9 H5 C8 #8 37 37 5 37 0.000 0.000 0.015 C5 C10 C9 H6 #20 37 37 37 5 0.000 0.000 0.015 C5 C10 H6 C9 #9 37 37 5 37 0.000 0.000 0.015 C9 C10 H6 C5 #5 37 37 5 37 0.000 0.000 0.015 C1 N2 O1 O2 #14 22 45 32 32 -0.487 0.001 0.150 C1 N2 O2 O1 #13 22 45 32 32 0.486 0.001 0.150 O1 N2 O2 C1 #1 32 45 32 22 -0.534 0.001 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0027 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 H1 22 2 2 5 0 -179.859 0.000 0.000 12.000 0.000 C1 C2 #2 C5 #5 C6 22 2 37 37 1 2.079 0.003 0.000 2.000 0.000 C1 C2 #2 C5 #5 C10 22 2 37 37 1 -177.786 0.003 0.000 2.000 0.000 C1 C3 #3 C2 #2 C5 22 2 2 37 0 -179.731 0.000 0.000 12.000 0.000 C2 C1 #1 C3 #3 H1 2 22 2 5 0 179.876 0.000 0.000 0.000 0.000 C2 C1 #1 N2 #12 O1 2 22 45 32 0 65.001 0.000 0.000 0.000 0.000 C2 C1 #1 N2 #12 O2 2 22 45 32 0 -115.546 0.000 0.000 0.000 0.000 C2 C3 #3 C1 #1 C4 2 2 22 4 0 111.187 0.000 0.000 0.000 0.000 C2 C3 #3 C1 #1 N2 2 2 22 45 0 -104.872 0.000 0.000 0.000 0.000 C2 C5 #5 C6 #6 C7 2 37 37 37 0 -179.841 0.000 0.000 7.000 0.000 C2 C5 #5 C6 #6 H2 2 37 37 5 0 0.556 0.001 0.000 7.000 0.000 C2 C5 #5 C10 #10 C9 2 37 37 37 0 179.811 0.000 0.000 7.000 0.000 C2 C5 #5 C10 #10 H6 2 37 37 5 0 -0.158 0.000 0.000 7.000 0.000 C3 C1 #1 C2 #2 C5 2 22 2 37 2 179.765 0.000 0.000 0.000 0.000 C3 C1 #1 N2 #12 O1 2 22 45 32 0 125.375 0.000 0.000 0.000 0.000 C3 C1 #1 N2 #12 O2 2 22 45 32 0 -55.171 0.000 0.000 0.000 0.000 C3 C2 #2 C1 #1 C4 2 2 22 4 0 -110.458 0.000 0.000 0.000 0.000 C3 C2 #2 C1 #1 N2 2 2 22 45 0 104.752 0.000 0.000 0.000 0.000 C3 C2 #2 C5 #5 C6 2 2 37 37 1 -178.351 0.002 0.000 1.542 0.434 C3 C2 #2 C5 #5 C10 2 2 37 37 1 1.785 0.435 0.000 1.542 0.434 C4 C1 #1 C2 #2 C5 4 22 2 37 2 69.306 0.000 0.000 0.000 0.000 C4 C1 #1 C3 #3 H1 4 22 2 5 0 -68.937 0.000 0.000 0.000 0.000 C4 C1 #1 N2 #12 O1 4 22 45 32 0 -85.237 0.000 0.000 0.000 0.000 C4 C1 #1 N2 #12 O2 4 22 45 32 0 94.217 0.000 0.000 0.000 0.000 C5 C2 #2 C1 #1 N2 37 2 22 45 2 -75.483 0.000 0.000 0.000 0.000 C5 C2 #2 C3 #3 H1 37 2 2 5 0 0.410 0.001 0.000 12.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 37 0 0.030 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H3 37 37 37 5 0 -179.823 0.000 0.000 7.000 0.000 C5 C10 #10 C9 #9 C8 37 37 37 37 0 0.032 0.000 0.000 7.000 0.000 C5 C10 #10 C9 #9 H5 37 37 37 5 0 179.995 0.000 0.000 7.000 0.000 C6 C5 #5 C10 #10 C9 37 37 37 37 0 -0.056 0.000 0.000 7.000 0.000 C6 C5 #5 C10 #10 H6 37 37 37 5 0 179.975 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.054 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H4 37 37 37 5 0 -179.955 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 C10 37 37 37 37 0 0.025 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 0.023 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 H5 37 37 37 5 0 -179.939 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 H2 37 37 37 5 0 179.644 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 H6 37 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C9 C8 #8 C7 #7 H3 37 37 37 5 0 179.799 0.000 0.000 7.000 0.000 C10 C5 #5 C6 #6 H2 37 37 37 5 0 -179.578 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 H4 37 37 37 5 0 179.924 0.000 0.000 7.000 0.000 N2 C1 #1 C3 #3 H1 45 22 2 5 0 75.004 0.000 0.000 0.000 0.000 H2 C6 #6 C7 #7 H3 5 37 37 5 0 -0.209 0.000 0.000 7.000 0.000 H3 C7 #7 C8 #8 H4 5 37 37 5 0 -0.102 0.000 0.000 7.000 0.000 H4 C8 #8 C9 #9 H5 5 37 37 5 0 -0.039 0.000 0.000 7.000 0.000 H5 C9 #9 C10 #10 H6 5 37 37 5 0 -0.036 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.4450 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 17.339 16.564 35.624 -19.061 0.333 0.442 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C4 #4 3.648 0.032 0.357 -0.325 0.865 4.174 0.068 C6 #6 C1 #1 3.359 0.249 0.734 -0.485 -3.836 4.095 0.067 C6 #6 C3 #3 3.752 -0.009 0.271 -0.280 1.867 4.193 0.068 C6 #6 C4 #4 3.983 -0.061 0.123 -0.184 -5.584 4.174 0.068 C7 #7 C2 #2 3.730 0.000 0.290 -0.291 0.676 4.193 0.068 C8 #8 C2 #2 4.226 -0.067 0.061 -0.129 0.797 4.193 0.068 C8 #8 C5 #5 2.804 3.832 5.644 -1.813 -0.372 4.193 0.068 C9 #9 C2 #2 3.727 0.001 0.293 -0.292 0.677 4.193 0.068 C9 #9 C3 #3 4.692 -0.049 0.016 -0.065 1.996 4.193 0.068 C9 #9 C6 #6 2.788 4.051 5.931 -1.880 1.974 4.193 0.068 C10 #10 C1 #1 3.893 -0.059 0.127 -0.186 -3.316 4.095 0.067 C10 #10 C3 #3 3.309 0.506 1.136 -0.630 2.113 4.193 0.068 C10 #10 C7 #7 2.786 4.078 5.966 -1.888 1.976 4.193 0.068 N1 #11 C2 #2 3.629 -0.009 0.271 -0.280 2.580 4.055 0.068 N1 #11 C3 #3 3.624 -0.008 0.275 -0.282 7.175 4.055 0.068 N1 #11 C5 #5 4.577 -0.047 0.014 -0.061 -1.136 4.055 0.068 N2 #12 C5 #5 3.567 0.052 0.404 -0.351 1.711 4.115 0.069 N2 #12 C6 #6 3.914 -0.062 0.130 -0.192 -10.994 4.115 0.069 N2 #12 C10 #10 4.749 -0.043 0.011 -0.054 -9.082 4.115 0.069 N2 #12 N1 #11 3.389 0.092 0.488 -0.397 -35.305 3.962 0.072 O1 #13 C2 #2 2.996 0.877 1.654 -0.777 2.908 3.955 0.064 O1 #13 C3 #3 3.441 0.040 0.358 -0.318 7.048 3.955 0.064 O1 #13 C4 #4 3.017 0.736 1.458 -0.722 -19.090 3.930 0.065 O1 #13 C5 #5 3.642 -0.039 0.181 -0.220 -1.328 3.955 0.064 O1 #13 C6 #6 3.558 -0.016 0.241 -0.257 7.180 3.955 0.064 O1 #13 N1 #11 3.903 -0.069 0.046 -0.114 24.336 3.767 0.072 O2 #14 C2 #2 3.377 0.088 0.448 -0.360 2.585 3.955 0.064 O2 #14 C3 #3 2.924 1.206 2.115 -0.909 8.274 3.955 0.064 O2 #14 C4 #4 3.092 0.508 1.125 -0.616 -18.632 3.930 0.065 O2 #14 N1 #11 4.006 -0.064 0.032 -0.096 23.716 3.767 0.072 H1 #15 C4 #4 3.348 0.000 0.107 -0.107 4.971 3.763 0.025 H1 #15 C5 #5 3.467 -0.013 0.076 -0.088 0.302 3.793 0.025 H1 #15 C10 #10 3.824 -0.024 0.022 -0.047 -1.929 3.793 0.025 H1 #15 N2 #12 3.272 -0.002 0.114 -0.117 9.840 3.667 0.028 H1 #15 O2 #14 3.347 -0.034 0.037 -0.072 -7.626 3.368 0.034 H2 #16 C1 #1 3.129 0.027 0.172 -0.145 5.483 3.633 0.027 H2 #16 C2 #2 2.704 0.710 1.148 -0.438 -0.928 3.793 0.025 H2 #16 C3 #3 3.929 -0.023 0.016 -0.039 -2.378 3.793 0.025 H2 #16 C4 #4 3.528 -0.020 0.056 -0.076 6.294 3.763 0.025 H2 #16 C8 #8 3.393 -0.003 0.099 -0.102 -1.628 3.793 0.025 H2 #16 C9 #9 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H2 #16 C10 #10 3.409 -0.006 0.093 -0.098 -1.620 3.793 0.025 H2 #16 N2 #12 3.478 -0.024 0.054 -0.078 12.355 3.667 0.028 H2 #16 O1 #13 2.921 0.025 0.199 -0.174 -8.718 3.368 0.034 H3 #17 C5 #5 3.410 -0.006 0.093 -0.098 0.307 3.793 0.025 H3 #17 C9 #9 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H3 #17 C10 #10 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H3 #17 H2 #16 2.458 0.067 0.214 -0.148 2.235 2.970 0.022 H4 #18 C5 #5 3.891 -0.024 0.018 -0.042 0.359 3.793 0.025 H4 #18 C6 #6 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #18 C10 #10 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H4 #18 H3 #17 2.480 0.054 0.193 -0.139 2.214 2.970 0.022 H5 #19 C5 #5 3.411 -0.006 0.092 -0.098 0.307 3.793 0.025 H5 #19 C6 #6 3.875 -0.024 0.019 -0.043 -1.903 3.793 0.025 H5 #19 C7 #7 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H5 #19 H4 #18 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H6 #20 C2 #2 2.687 0.761 1.216 -0.455 -0.934 3.793 0.025 H6 #20 C3 #3 3.127 0.082 0.255 -0.172 -2.979 3.793 0.025 H6 #20 C6 #6 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H6 #20 C7 #7 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H6 #20 C8 #8 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H6 #20 H5 #19 2.465 0.063 0.208 -0.145 2.229 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-HYDROXY-5-METHYLSYDNO(3,4-A)INDOLE 981051421 New Structure Name/Conformational Index: TAPJUP RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 2 PI electrons PI PAIR ON O OR S 10 SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CR C7 #7 C5B C8 #8 C5A O1 #9 OM2 O2 #10 OFUR N1 #11 N5A N2 #12 N5B+ C9 #13 CB O3 #14 OR C10 #15 CR H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 1 C7 #7 64 C8 #8 63 O1 #9 35 O2 #10 59 N1 #11 65 N2 #12 81 C9 #13 37 O3 #14 6 C10 #15 1 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 O1 #9 -1.000 O2 #10 0.000 N1 #11 0.000 N2 #12 1.000 C9 #13 0.000 O3 #14 0.000 C10 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.150 C2 #2 -0.150 C3 #3 -0.150 C4 #4 -0.150 C5 #5 -0.143 C6 #6 0.605 C7 #7 0.152 C8 #8 -0.084 O1 #9 -0.776 O2 #10 -0.019 N1 #11 -0.082 N2 #12 0.241 C9 #13 0.387 O3 #14 -0.680 C10 #15 0.000 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 17.27335 Bond Stretching 5.59385 Angle Bending 27.72369 Out-of-Plane Bending 0.00564 Stretch-Bend -0.83145 Bond Torsion Rotatable Bonds 0.94954 Ring Bonds 0.84189 Total Torsion 1.79143 Nonbonded vdW Repulsion 38.70992 vdW Attraction -22.70312 Net vdW 16.00680 Electrostatic -33.01661 RMS gradient = 3.08E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.395 1.374 0.021 0.174 5.573 C1 #1 C9 #13 37 37 0 1.377 1.374 0.003 0.003 5.573 C1 #1 H1 #16 37 5 0 1.084 1.084 0.000 0.000 5.306 C2 #2 C3 #3 37 37 0 1.410 1.374 0.036 0.496 5.573 C2 #2 H2 #17 37 5 0 1.089 1.084 0.005 0.011 5.306 C3 #3 C4 #4 37 37 0 1.401 1.374 0.027 0.287 5.573 C3 #3 H3 #18 37 5 0 1.090 1.084 0.006 0.014 5.306 C4 #4 C5 #5 37 37 0 1.385 1.374 0.011 0.052 5.573 C4 #4 H4 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #5 C6 #6 37 1 0 1.533 1.486 0.047 0.712 4.957 C5 #5 C9 #13 37 37 0 1.403 1.374 0.029 0.322 5.573 C6 #6 C7 #7 1 64 0 1.484 1.469 0.015 0.074 4.518 C6 #6 O3 #14 1 6 0 1.423 1.418 0.005 0.007 5.047 C6 #6 C10 #15 1 1 0 1.523 1.508 0.015 0.063 4.258 C7 #7 C8 #8 64 63 0 1.373 1.377 -0.004 0.008 7.118 C7 #7 N2 #12 64 81 0 1.347 1.381 -0.034 0.527 5.824 C8 #8 O1 #9 63 35 0 1.210 1.207 0.003 0.006 12.760 C8 #8 O2 #10 63 59 0 1.425 1.360 0.065 1.548 5.787 O2 #10 N1 #11 59 65 0 1.420 1.388 0.032 0.338 4.756 N1 #11 N2 #12 65 81 0 1.284 1.313 -0.029 0.342 5.223 N2 #12 C9 #13 81 37 0 1.429 1.471 -0.042 0.559 3.987 O3 #14 H8 #23 6 21 0 0.980 0.972 0.008 0.038 7.794 C10 #15 H5 #20 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #15 H6 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #15 H7 #22 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 5.5939 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C9 37 37 37 0 116.403 119.977 -3.574 0.192 0.669 C2 C1 #1 H1 37 37 5 0 121.606 120.571 1.035 0.013 0.563 C9 C1 #1 H1 37 37 5 0 121.990 120.571 1.419 0.025 0.563 C1 C2 #2 C3 37 37 37 0 120.739 119.977 0.762 0.008 0.669 C1 C2 #2 H2 37 37 5 0 119.951 120.571 -0.620 0.005 0.563 C3 C2 #2 H2 37 37 5 0 119.309 120.571 -1.262 0.020 0.563 C2 C3 #3 C4 37 37 37 0 121.356 119.977 1.379 0.028 0.669 C2 C3 #3 H3 37 37 5 0 119.283 120.571 -1.288 0.021 0.563 C4 C3 #3 H3 37 37 5 0 119.360 120.571 -1.211 0.018 0.563 C3 C4 #4 C5 37 37 37 0 118.143 119.977 -1.834 0.050 0.669 C3 C4 #4 H4 37 37 5 0 120.647 120.571 0.076 0.000 0.563 C5 C4 #4 H4 37 37 5 0 121.205 120.571 0.634 0.005 0.563 C4 C5 #5 C6 37 37 1 0 129.139 120.419 8.720 1.257 0.803 C4 C5 #5 C9 37 37 37 0 119.078 119.977 -0.899 0.012 0.669 C6 C5 #5 C9 1 37 37 0 111.779 120.419 -8.640 1.393 0.803 C5 C6 #6 C7 37 1 64 0 99.373 102.239 -2.866 0.216 1.175 C5 C6 #6 O3 37 1 6 0 108.093 107.978 0.115 0.000 0.878 C5 C6 #6 C10 37 1 1 0 112.483 108.617 3.866 0.241 0.756 C7 C6 #6 O3 64 1 6 0 112.686 111.308 1.378 0.051 1.238 C7 C6 #6 C10 64 1 1 0 113.668 111.064 2.604 0.144 0.988 O3 C6 #6 C10 6 1 1 0 110.050 108.133 1.917 0.079 0.992 C6 C7 #7 C8 1 64 63 0 141.841 128.041 13.800 2.928 0.776 C6 C7 #7 N2 1 64 81 0 111.763 114.735 -2.972 0.208 1.050 C8 C7 #7 N2 63 64 81 0 106.383 110.895 -4.512 0.536 1.164 C7 C8 #8 O1 64 63 35 0 136.215 145.098 -8.883 1.484 0.808 C7 C8 #8 O2 64 63 59 0 103.896 110.108 -6.212 0.914 1.035 O1 C8 #8 O2 35 63 59 0 119.889 124.475 -4.586 0.643 1.351 C8 O2 #10 N1 63 59 65 0 110.451 107.755 2.696 0.274 1.750 O2 N1 #11 N2 59 65 81 0 101.593 104.872 -3.279 0.428 1.774 C7 N2 #12 N1 64 81 65 0 117.673 122.099 -4.426 0.476 1.075 C7 N2 #12 C9 64 81 37 0 111.958 122.408 -10.450 2.386 0.929 N1 N2 #12 C9 65 81 37 0 130.367 114.158 16.209 6.048 1.184 C1 C9 #13 C5 37 37 37 0 124.278 119.977 4.301 0.263 0.669 C1 C9 #13 N2 37 37 81 0 130.596 115.664 14.932 4.527 1.034 C5 C9 #13 N2 37 37 81 0 105.126 115.664 -10.538 2.702 1.034 C6 O3 #14 H8 1 6 21 0 105.736 106.503 -0.767 0.010 0.793 C6 C10 #15 H5 1 1 5 0 111.113 110.549 0.564 0.004 0.636 C6 C10 #15 H6 1 1 5 0 112.135 110.549 1.586 0.035 0.636 C6 C10 #15 H7 1 1 5 0 110.789 110.549 0.240 0.001 0.636 H5 C10 #15 H6 5 1 5 0 108.148 108.836 -0.688 0.005 0.516 H5 C10 #15 H7 5 1 5 0 106.427 108.836 -2.409 0.067 0.516 H6 C10 #15 H7 5 1 5 0 107.998 108.836 -0.838 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 27.7237 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C9 37 37 37 0 116.403 -3.574 0.021 0.078 -0.411 C9 C1 #1 C2 37 37 37 0 116.403 -3.574 0.003 0.010 -0.411 C2 C1 #1 H1 37 37 5 0 121.606 1.035 0.021 0.014 0.250 H1 C1 #1 C2 5 37 37 0 121.606 1.035 0.000 0.000 0.279 C9 C1 #1 H1 37 37 5 0 121.990 1.419 0.003 0.002 0.250 H1 C1 #1 C9 5 37 37 0 121.990 1.419 0.000 0.000 0.279 C1 C2 #2 C3 37 37 37 0 120.739 0.762 0.021 -0.017 -0.411 C3 C2 #2 C1 37 37 37 0 120.739 0.762 0.036 -0.029 -0.411 C1 C2 #2 H2 37 37 5 0 119.951 -0.620 0.021 -0.008 0.250 H2 C2 #2 C1 5 37 37 0 119.951 -0.620 0.005 -0.002 0.279 C3 C2 #2 H2 37 37 5 0 119.309 -1.262 0.036 -0.029 0.250 H2 C2 #2 C3 5 37 37 0 119.309 -1.262 0.005 -0.005 0.279 C2 C3 #3 C4 37 37 37 0 121.356 1.379 0.036 -0.052 -0.411 C4 C3 #3 C2 37 37 37 0 121.356 1.379 0.027 -0.039 -0.411 C2 C3 #3 H3 37 37 5 0 119.283 -1.288 0.036 -0.029 0.250 H3 C3 #3 C2 5 37 37 0 119.283 -1.288 0.006 -0.006 0.279 C4 C3 #3 H3 37 37 5 0 119.360 -1.211 0.027 -0.021 0.250 H3 C3 #3 C4 5 37 37 0 119.360 -1.211 0.006 -0.005 0.279 C3 C4 #4 C5 37 37 37 0 118.143 -1.834 0.027 0.052 -0.411 C5 C4 #4 C3 37 37 37 0 118.143 -1.834 0.011 0.022 -0.411 C3 C4 #4 H4 37 37 5 0 120.647 0.076 0.027 0.001 0.250 H4 C4 #4 C3 5 37 37 0 120.647 0.076 0.003 0.000 0.279 C5 C4 #4 H4 37 37 5 0 121.205 0.634 0.011 0.005 0.250 H4 C4 #4 C5 5 37 37 0 121.205 0.634 0.003 0.001 0.279 C4 C5 #5 C6 37 37 1 0 129.139 8.720 0.011 0.078 0.311 C6 C5 #5 C4 1 37 37 0 129.139 8.720 0.047 0.497 0.485 C4 C5 #5 C9 37 37 37 0 119.078 -0.899 0.011 0.011 -0.411 C9 C5 #5 C4 37 37 37 0 119.078 -0.899 0.029 0.027 -0.411 C6 C5 #5 C9 1 37 37 0 111.779 -8.640 0.047 -0.493 0.485 C9 C5 #5 C6 37 37 1 0 111.779 -8.640 0.029 -0.197 0.311 C5 C6 #6 C7 37 1 64 0 99.373 -2.866 0.047 -0.101 0.300 C7 C6 #6 C5 64 1 37 0 99.373 -2.866 0.015 -0.033 0.300 C5 C6 #6 O3 37 1 6 0 108.093 0.115 0.047 0.002 0.160 O3 C6 #6 C5 6 1 37 0 108.093 0.115 0.005 0.000 0.310 C5 C6 #6 C10 37 1 1 0 112.483 3.866 0.047 0.118 0.260 C10 C6 #6 C5 1 1 37 0 112.483 3.866 0.015 0.021 0.152 C7 C6 #6 O3 64 1 6 0 112.686 1.378 0.015 0.016 0.300 O3 C6 #6 C7 6 1 64 0 112.686 1.378 0.005 0.005 0.300 C7 C6 #6 C10 64 1 1 0 113.668 2.604 0.015 0.030 0.300 C10 C6 #6 C7 1 1 64 0 113.668 2.604 0.015 0.028 0.300 O3 C6 #6 C10 6 1 1 0 110.050 1.917 0.005 0.009 0.417 C10 C6 #6 O3 1 1 6 0 110.050 1.917 0.015 0.012 0.173 C6 C7 #7 C8 1 64 63 0 141.841 13.800 0.015 0.160 0.300 C8 C7 #7 C6 63 64 1 0 141.841 13.800 -0.004 -0.040 0.300 C6 C7 #7 N2 1 64 81 0 111.763 -2.972 0.015 -0.034 0.300 N2 C7 #7 C6 81 64 1 0 111.763 -2.972 -0.034 0.077 0.300 C8 C7 #7 N2 63 64 81 0 106.383 -4.512 -0.004 0.013 0.300 N2 C7 #7 C8 81 64 63 0 106.383 -4.512 -0.034 0.116 0.300 C7 C8 #8 O1 64 63 35 0 136.215 -8.883 -0.004 0.026 0.300 O1 C8 #8 C7 35 63 64 0 136.215 -8.883 0.003 -0.017 0.300 C7 C8 #8 O2 64 63 59 0 103.896 -6.212 -0.004 0.020 0.332 O2 C8 #8 C7 59 63 64 0 103.896 -6.212 0.065 -0.864 0.852 O1 C8 #8 O2 35 63 59 0 119.889 -4.586 0.003 -0.009 0.300 O2 C8 #8 O1 59 63 35 0 119.889 -4.586 0.065 -0.225 0.300 C8 O2 #10 N1 63 59 65 0 110.451 2.696 0.065 0.318 0.723 N1 O2 #10 C8 65 59 63 0 110.451 2.696 0.032 0.192 0.874 O2 N1 #11 N2 59 65 81 0 101.593 -3.279 0.032 -0.080 0.300 N2 N1 #11 O2 81 65 59 0 101.593 -3.279 -0.029 0.072 0.300 C7 N2 #12 N1 64 81 65 0 117.673 -4.426 -0.034 0.114 0.300 N1 N2 #12 C7 65 81 64 0 117.673 -4.426 -0.029 0.098 0.300 C7 N2 #12 C9 64 81 37 0 111.958 -10.450 -0.034 0.270 0.300 C9 N2 #12 C7 37 81 64 0 111.958 -10.450 -0.042 0.333 0.300 N1 N2 #12 C9 65 81 37 0 130.367 16.209 -0.029 -0.358 0.300 C9 N2 #12 N1 37 81 65 0 130.367 16.209 -0.042 -0.517 0.300 C1 C9 #13 C5 37 37 37 0 124.278 4.301 0.003 -0.012 -0.411 C5 C9 #13 C1 37 37 37 0 124.278 4.301 0.029 -0.129 -0.411 C1 C9 #13 N2 37 37 81 0 130.596 14.932 0.003 0.031 0.300 N2 C9 #13 C1 81 37 37 0 130.596 14.932 -0.042 -0.476 0.300 C5 C9 #13 N2 37 37 81 0 105.126 -10.538 0.029 -0.232 0.300 N2 C9 #13 C5 81 37 37 0 105.126 -10.538 -0.042 0.336 0.300 C6 O3 #14 H8 1 6 21 0 105.736 -0.767 0.005 -0.002 0.256 H8 O3 #14 C6 21 6 1 0 105.736 -0.767 0.008 -0.002 0.143 C6 C10 #15 H5 1 1 5 0 111.113 0.564 0.015 0.005 0.227 H5 C10 #15 C6 5 1 1 0 111.113 0.564 0.003 0.000 0.070 C6 C10 #15 H6 1 1 5 0 112.135 1.586 0.015 0.013 0.227 H6 C10 #15 C6 5 1 1 0 112.135 1.586 0.003 0.001 0.070 C6 C10 #15 H7 1 1 5 0 110.789 0.240 0.015 0.002 0.227 H7 C10 #15 C6 5 1 1 0 110.789 0.240 0.003 0.000 0.070 H5 C10 #15 H6 5 1 5 0 108.148 -0.688 0.003 -0.001 0.115 H6 C10 #15 H5 5 1 5 0 108.148 -0.688 0.003 -0.001 0.115 H5 C10 #15 H7 5 1 5 0 106.427 -2.409 0.003 -0.002 0.115 H7 C10 #15 H5 5 1 5 0 106.427 -2.409 0.003 -0.002 0.115 H6 C10 #15 H7 5 1 5 0 107.998 -0.838 0.003 -0.001 0.115 H7 C10 #15 H6 5 1 5 0 107.998 -0.838 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.8315 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C9 H1 #16 37 37 37 5 -0.175 0.000 0.015 C2 C1 H1 C9 #13 37 37 5 37 0.184 0.000 0.015 C9 C1 H1 C2 #2 37 37 5 37 -0.185 0.000 0.015 C1 C2 C3 H2 #17 37 37 37 5 0.339 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 -0.336 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 0.334 0.000 0.015 C2 C3 C4 H3 #18 37 37 37 5 0.376 0.000 0.015 C2 C3 H3 C4 #4 37 37 5 37 -0.368 0.000 0.015 C4 C3 H3 C2 #2 37 37 5 37 0.368 0.000 0.015 C3 C4 C5 H4 #19 37 37 37 5 0.686 0.000 0.015 C3 C4 H4 C5 #5 37 37 5 37 -0.703 0.000 0.015 C5 C4 H4 C3 #3 37 37 5 37 0.707 0.000 0.015 C4 C5 C6 C9 #13 37 37 1 37 -0.690 0.000 0.040 C4 C5 C9 C6 #6 37 37 37 1 0.613 0.000 0.040 C6 C5 C9 C4 #4 1 37 37 37 -0.577 0.000 0.040 C6 C7 C8 N2 #12 1 64 63 81 -1.458 0.002 0.040 C6 C7 N2 C8 #8 1 64 81 63 0.970 0.001 0.040 C8 C7 N2 C6 #6 63 64 81 1 -0.939 0.001 0.040 C7 C8 O1 O2 #10 64 63 35 59 -0.265 0.000 0.050 C7 C8 O2 O1 #9 64 63 59 35 0.189 0.000 0.050 O1 C8 O2 C7 #7 35 63 59 64 -0.211 0.000 0.050 C7 N2 N1 C9 #13 64 81 65 37 -0.342 0.000 0.025 C7 N2 C9 N1 #11 64 81 37 65 0.326 0.000 0.025 N1 N2 C9 C7 #7 65 81 37 64 -0.397 0.000 0.025 C1 C9 C5 N2 #12 37 37 37 81 0.059 0.000 0.035 C1 C9 N2 C5 #5 37 37 81 37 -0.065 0.000 0.035 C5 C9 N2 C1 #1 37 37 81 37 0.000 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0056 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.174 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H3 37 37 37 5 0 -179.395 0.001 0.000 7.000 0.000 C1 C9 #13 C5 #5 C4 37 37 37 37 0 0.590 0.001 0.000 7.000 0.000 C1 C9 #13 C5 #5 C6 37 37 37 1 0 179.930 0.000 0.000 7.000 0.000 C1 C9 #13 N2 #12 C7 37 37 81 64 0 -179.982 0.000 0.000 6.000 0.000 C1 C9 #13 N2 #12 N1 37 37 81 65 0 -0.411 0.000 0.000 6.000 0.000 C2 C1 #1 C9 #13 C5 37 37 37 37 0 -0.199 0.000 0.000 7.000 0.000 C2 C1 #1 C9 #13 N2 37 37 37 81 0 179.879 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.214 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 H4 37 37 37 5 0 -178.989 0.002 0.000 7.000 0.000 C3 C2 #2 C1 #1 C9 37 37 37 37 0 -0.181 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 H1 37 37 37 5 0 179.613 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 1 0 -179.780 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C9 37 37 37 37 0 -0.570 0.001 0.000 7.000 0.000 C4 C3 #3 C2 #2 H2 37 37 37 5 0 179.785 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 C7 37 37 1 64 0 179.381 0.000 0.000 0.000 0.200 C4 C5 #5 C6 #6 O3 37 37 1 6 0 61.661 0.000 0.000 0.000 0.150 C4 C5 #5 C6 #6 C10 37 37 1 1 0 -60.045 0.337 0.000 0.449 0.000 C4 C5 #5 C9 #13 N2 37 37 37 81 0 -179.472 0.001 0.000 7.000 0.000 C5 C4 #4 C3 #3 H3 37 37 37 5 0 179.782 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 C8 37 1 64 63 0 -178.500 0.000 0.000 0.000 0.000 C5 C6 #6 C7 #7 N2 37 1 64 81 5 -0.070 0.000 0.000 0.000 0.000 C5 C6 #6 O3 #14 H8 37 1 6 21 0 161.649 0.041 0.712 1.320 -0.507 C5 C6 #6 C10 #15 H5 37 1 1 5 0 64.385 0.005 0.000 0.000 0.389 C5 C6 #6 C10 #15 H6 37 1 1 5 0 -56.781 0.003 0.000 0.000 0.389 C5 C6 #6 C10 #15 H7 37 1 1 5 0 -177.527 0.002 0.000 0.000 0.389 C5 C9 #13 C1 #1 H1 37 37 37 5 0 -179.993 0.000 0.000 7.000 0.000 C5 C9 #13 N2 #12 C7 37 37 81 64 0 0.085 0.000 0.000 6.000 0.000 C5 C9 #13 N2 #12 N1 37 37 81 65 0 179.656 0.000 0.000 6.000 0.000 C6 C5 #5 C4 #4 H4 1 37 37 5 0 -0.582 0.001 0.000 7.000 0.000 C6 C5 #5 C9 #13 N2 1 37 37 81 5 -0.132 0.000 0.000 6.000 0.000 C6 C7 #7 C8 #8 O1 1 64 63 35 0 -0.598 0.001 0.000 7.000 0.000 C6 C7 #7 C8 #8 O2 1 64 63 59 0 179.129 0.002 0.000 7.000 0.000 C6 C7 #7 N2 #12 N1 1 64 81 65 0 -179.635 0.000 0.000 6.000 0.000 C6 C7 #7 N2 #12 C9 1 64 81 37 5 -0.004 0.000 0.000 6.000 0.000 C7 C6 #6 C5 #5 C9 64 1 37 37 5 0.125 0.000 0.000 0.000 0.000 C7 C6 #6 O3 #14 H8 64 1 6 21 0 52.848 0.007 0.000 0.000 0.200 C7 C6 #6 C10 #15 H5 64 1 1 5 0 176.338 0.003 0.000 0.000 0.300 C7 C6 #6 C10 #15 H6 64 1 1 5 0 55.172 0.005 0.000 0.000 0.300 C7 C6 #6 C10 #15 H7 64 1 1 5 0 -65.574 0.006 0.000 0.000 0.300 C7 C8 #8 O2 #10 N1 64 63 59 65 0 -0.513 0.001 0.000 7.000 0.000 C7 N2 #12 N1 #11 O2 64 81 65 59 0 0.301 0.000 0.000 6.000 0.000 C8 C7 #7 C6 #6 O3 63 64 1 6 0 -64.286 0.000 0.000 0.000 0.000 C8 C7 #7 C6 #6 C10 63 64 1 1 0 61.795 0.000 0.000 0.000 0.000 C8 C7 #7 N2 #12 N1 63 64 81 65 0 -0.646 0.001 0.000 6.000 0.000 C8 C7 #7 N2 #12 C9 63 64 81 37 0 178.985 0.002 0.000 6.000 0.000 C8 O2 #10 N1 #11 N2 63 59 65 81 0 0.154 0.000 0.000 7.000 0.000 O1 C8 #8 C7 #7 N2 35 63 64 81 0 -179.078 0.002 0.000 7.000 0.000 O1 C8 #8 O2 #10 N1 35 63 59 65 0 179.269 0.001 0.000 7.000 0.000 O2 C8 #8 C7 #7 N2 59 63 64 81 0 0.649 0.001 0.000 7.000 0.000 O2 N1 #11 N2 #12 C9 59 65 81 37 0 -179.250 0.001 0.000 6.000 0.000 N2 C7 #7 C6 #6 O3 81 64 1 6 0 114.144 0.000 0.000 0.000 0.000 N2 C7 #7 C6 #6 C10 81 64 1 1 0 -119.775 0.000 0.000 0.000 0.000 N2 C9 #13 C1 #1 H1 81 37 37 5 0 0.085 0.000 0.000 7.000 0.000 C9 C1 #1 C2 #2 H2 37 37 37 5 0 -179.790 0.000 0.000 7.000 0.000 C9 C5 #5 C4 #4 H4 37 37 37 5 0 178.628 0.004 0.000 7.000 0.000 C9 C5 #5 C6 #6 O3 37 37 1 6 0 -117.596 0.149 0.000 0.000 0.150 C9 C5 #5 C6 #6 C10 37 37 1 1 0 120.698 0.332 0.000 0.449 0.000 O3 C6 #6 C10 #15 H5 6 1 1 5 0 -56.202 0.234 -0.654 1.072 0.279 O3 C6 #6 C10 #15 H6 6 1 1 5 0 -177.367 0.003 -0.654 1.072 0.279 O3 C6 #6 C10 #15 H7 6 1 1 5 0 61.887 0.354 -0.654 1.072 0.279 C10 C6 #6 O3 #14 H8 1 1 6 21 0 -75.156 0.288 0.000 0.270 0.237 H1 C1 #1 C2 #2 H2 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 H2 C2 #2 C3 #3 H3 5 37 37 5 0 0.216 0.000 0.000 7.000 0.000 H3 C3 #3 C4 #4 H4 5 37 37 5 0 0.579 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.7914 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -16.060 16.007 38.710 -22.703 -33.017 0.950 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.853 3.229 4.855 -1.625 1.930 4.193 0.068 C5 #5 C2 #2 2.789 4.041 5.917 -1.877 1.888 4.193 0.068 C6 #6 C1 #1 3.756 -0.041 0.185 -0.226 -5.934 4.075 0.067 C6 #6 C2 #2 4.305 -0.060 0.033 -0.093 -6.915 4.075 0.067 C6 #6 C3 #3 3.868 -0.058 0.129 -0.187 -5.764 4.075 0.067 C7 #7 C1 #1 3.642 0.046 0.386 -0.339 -1.538 4.193 0.068 C7 #7 C2 #2 4.614 -0.053 0.020 -0.072 -1.623 4.193 0.068 C7 #7 C3 #3 4.622 -0.052 0.019 -0.072 -1.621 4.193 0.068 C7 #7 C4 #4 3.669 0.030 0.353 -0.323 -1.527 4.193 0.068 C8 #8 C1 #1 4.719 -0.048 0.015 -0.062 0.877 4.193 0.068 C8 #8 C5 #5 3.673 0.028 0.349 -0.321 0.806 4.193 0.068 O1 #9 C5 #5 4.643 -0.058 0.023 -0.080 7.879 4.251 0.072 O1 #9 C6 #6 3.414 0.232 0.718 -0.486 -33.723 4.141 0.069 O2 #10 C1 #1 4.465 -0.040 0.011 -0.051 0.211 3.916 0.061 O2 #10 C5 #5 4.208 -0.052 0.024 -0.076 0.214 3.916 0.061 O2 #10 C6 #6 3.688 -0.066 0.081 -0.148 -0.769 3.747 0.067 N1 #11 C1 #1 3.157 0.626 1.315 -0.689 0.954 4.055 0.068 N1 #11 C2 #2 4.517 -0.050 0.017 -0.067 0.893 4.055 0.068 N1 #11 C5 #5 3.513 0.053 0.398 -0.346 0.822 4.055 0.068 N1 #11 C6 #6 3.542 -0.025 0.243 -0.268 -3.433 3.914 0.070 N1 #11 O1 #9 3.469 0.147 0.582 -0.435 4.498 4.122 0.071 N2 #12 C2 #2 3.744 -0.053 0.137 -0.190 -2.373 3.975 0.064 N2 #12 C3 #3 4.130 -0.061 0.039 -0.100 -2.872 3.975 0.064 N2 #12 C4 #4 3.565 -0.012 0.250 -0.261 -2.491 3.975 0.064 N2 #12 O1 #9 3.381 0.167 0.595 -0.429 -13.577 4.049 0.066 C9 #13 C3 #3 2.728 4.971 7.126 -2.156 -5.203 4.193 0.068 C9 #13 C8 #8 3.482 0.193 0.647 -0.453 -2.292 4.193 0.068 C9 #13 O1 #9 4.640 -0.058 0.023 -0.081 -21.264 4.251 0.072 C9 #13 O2 #10 3.517 -0.013 0.232 -0.245 -0.516 3.916 0.061 O3 #14 C3 #3 4.391 -0.046 0.015 -0.061 7.627 3.936 0.063 O3 #14 C4 #4 3.118 0.439 1.008 -0.568 8.019 3.936 0.063 O3 #14 C8 #8 3.341 0.101 0.465 -0.364 4.195 3.936 0.063 O3 #14 O1 #9 3.791 -0.055 0.132 -0.187 45.620 4.012 0.065 O3 #14 N2 #12 3.323 -0.042 0.216 -0.258 -12.100 3.621 0.074 O3 #14 C9 #13 3.374 0.074 0.415 -0.341 -19.141 3.936 0.063 C10 #15 C3 #3 4.535 -0.049 0.017 -0.066 0.000 4.075 0.067 C10 #15 C4 #4 3.250 0.417 0.995 -0.578 0.000 4.075 0.067 C10 #15 C8 #8 3.410 0.159 0.582 -0.424 0.000 4.075 0.067 C10 #15 O1 #9 3.821 -0.044 0.191 -0.235 0.000 4.141 0.069 C10 #15 N2 #12 3.460 -0.026 0.234 -0.259 0.000 3.819 0.068 C10 #15 C9 #13 3.535 0.048 0.384 -0.336 0.000 4.075 0.067 H1 #16 C3 #3 3.430 -0.008 0.086 -0.095 -1.610 3.793 0.025 H1 #16 C4 #4 3.936 -0.023 0.015 -0.039 -1.874 3.793 0.025 H1 #16 C5 #5 3.440 -0.010 0.083 -0.093 -1.536 3.793 0.025 H1 #16 N1 #11 3.038 0.042 0.210 -0.168 -1.321 3.563 0.030 H1 #16 N2 #12 2.885 0.058 0.252 -0.194 3.067 3.409 0.033 H2 #17 C4 #4 3.428 -0.008 0.087 -0.095 -1.611 3.793 0.025 H2 #17 C5 #5 3.878 -0.024 0.018 -0.043 -1.820 3.793 0.025 H2 #17 C9 #13 3.354 0.003 0.113 -0.110 4.247 3.793 0.025 H2 #17 H1 #16 2.507 0.041 0.171 -0.130 2.191 2.970 0.022 H3 #18 C1 #1 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H3 #18 C5 #5 3.380 -0.001 0.103 -0.104 -1.563 3.793 0.025 H3 #18 C9 #13 3.819 -0.024 0.023 -0.047 4.983 3.793 0.025 H3 #18 H2 #17 2.477 0.056 0.196 -0.140 2.218 2.970 0.022 H4 #19 C1 #1 3.940 -0.023 0.015 -0.038 -1.873 3.793 0.025 H4 #19 C2 #2 3.437 -0.009 0.084 -0.093 -1.607 3.793 0.025 H4 #19 C6 #6 2.928 0.123 0.338 -0.215 7.584 3.599 0.028 H4 #19 C9 #13 3.401 -0.004 0.095 -0.100 4.189 3.793 0.025 H4 #19 O3 #14 3.112 -0.027 0.081 -0.109 -10.713 3.325 0.035 H4 #19 C10 #15 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028 H4 #19 H3 #18 2.490 0.049 0.185 -0.136 2.206 2.970 0.022 H5 #20 C4 #4 3.072 0.117 0.311 -0.193 0.000 3.793 0.025 H5 #20 C5 #5 2.840 0.391 0.710 -0.320 0.000 3.793 0.025 H5 #20 C7 #7 3.462 -0.012 0.077 -0.089 0.000 3.793 0.025 H5 #20 O3 #14 2.664 0.204 0.502 -0.298 0.000 3.325 0.035 H5 #20 H4 #19 2.688 -0.008 0.075 -0.083 0.000 2.970 0.022 H6 #21 C4 #4 3.500 -0.016 0.067 -0.083 0.000 3.793 0.025 H6 #21 C5 #5 2.796 0.477 0.830 -0.353 0.000 3.793 0.025 H6 #21 C7 #7 2.777 0.520 0.889 -0.370 0.000 3.793 0.025 H6 #21 C8 #8 3.601 -0.022 0.047 -0.069 0.000 3.793 0.025 H6 #21 O1 #9 4.107 -0.022 0.012 -0.034 0.000 3.879 0.025 H6 #21 N2 #12 3.454 -0.032 0.028 -0.060 0.000 3.409 0.033 H6 #21 C9 #13 3.518 -0.017 0.063 -0.080 0.000 3.793 0.025 H6 #21 O3 #14 3.376 -0.035 0.029 -0.064 0.000 3.325 0.035 H7 #22 C5 #5 3.492 -0.015 0.069 -0.084 0.000 3.793 0.025 H7 #22 C7 #7 2.834 0.401 0.725 -0.324 0.000 3.793 0.025 H7 #22 C8 #8 3.318 0.011 0.129 -0.117 0.000 3.793 0.025 H7 #22 O1 #9 3.367 0.018 0.142 -0.124 0.000 3.879 0.025 H7 #22 O3 #14 2.702 0.157 0.429 -0.271 0.000 3.325 0.035 H8 #23 C5 #5 3.210 -0.026 0.065 -0.092 -4.385 3.403 0.031 H8 #23 C7 #7 2.513 0.595 1.040 -0.445 5.907 3.403 0.031 H8 #23 C8 #8 3.036 -0.002 0.129 -0.132 -3.615 3.403 0.031 H8 #23 C10 #15 2.670 0.140 0.389 -0.249 0.000 3.276 0.033 H8 #23 H7 #22 2.555 -0.011 0.064 -0.075 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(4-AMINOPHENYL)-1,3-PROPANEDINITRILE 981051421 New Structure Name/Conformational Index: TAPSAE RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NSP N2 #2 NSP N3 #3 NC=C C1 #4 CSP C2 #5 CR C3 #6 CSP C4 #7 CB C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HNCC H7 #19 HNCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 42 N2 #2 42 N3 #3 40 C1 #4 4 C2 #5 1 C3 #6 4 C4 #7 37 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 28 H7 #19 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.557 N2 #2 -0.557 N3 #3 -0.900 C1 #4 0.357 C2 #5 0.543 C3 #6 0.357 C4 #7 -0.143 C5 #8 -0.150 C6 #9 -0.150 C7 #10 0.100 C8 #11 -0.150 C9 #12 -0.150 H1 #13 0.000 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.400 H7 #19 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 34.83022 Bond Stretching 2.23759 Angle Bending 1.75717 Out-of-Plane Bending 0.75822 Stretch-Bend -0.34209 Bond Torsion Rotatable Bonds 8.95231 Ring Bonds 0.55045 Total Torsion 9.50276 Nonbonded vdW Repulsion 34.67197 vdW Attraction -17.49975 Net vdW 17.17222 Electrostatic 3.74436 RMS gradient = 3.29E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #4 42 4 0 1.162 1.160 0.002 0.004 16.582 N2 #2 C3 #6 42 4 0 1.162 1.160 0.002 0.004 16.582 N3 #3 C7 #10 40 37 0 1.398 1.398 0.000 0.000 6.168 N3 #3 H6 #18 40 28 0 1.015 1.018 -0.003 0.003 6.576 N3 #3 H7 #19 40 28 0 1.015 1.018 -0.003 0.004 6.576 C1 #4 C2 #5 4 1 0 1.475 1.459 0.016 0.088 4.707 C2 #5 C3 #6 1 4 0 1.475 1.459 0.016 0.085 4.707 C2 #5 C4 #7 1 37 0 1.524 1.486 0.038 0.486 4.957 C2 #5 H1 #13 1 5 0 1.099 1.093 0.006 0.012 4.766 C4 #7 C5 #8 37 37 0 1.405 1.374 0.031 0.367 5.573 C4 #7 C9 #12 37 37 0 1.404 1.374 0.030 0.335 5.573 C5 #8 C6 #9 37 37 0 1.399 1.374 0.025 0.233 5.573 C5 #8 H2 #14 37 5 0 1.090 1.084 0.006 0.012 5.306 C6 #9 C7 #10 37 37 0 1.395 1.374 0.021 0.173 5.573 C6 #9 H3 #15 37 5 0 1.087 1.084 0.003 0.005 5.306 C7 #10 C8 #11 37 37 0 1.395 1.374 0.021 0.175 5.573 C8 #11 C9 #12 37 37 0 1.399 1.374 0.025 0.239 5.573 C8 #11 H4 #16 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #12 H5 #17 37 5 0 1.089 1.084 0.005 0.008 5.306 TOTAL BOND STRAIN ENERGY = 2.2376 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C7 N3 #3 H6 37 40 28 0 114.049 110.288 3.761 0.200 0.662 C7 N3 #3 H7 37 40 28 0 114.164 110.288 3.876 0.212 0.662 H6 N3 #3 H7 28 40 28 0 112.230 109.160 3.070 0.113 0.560 N1 C1 #4 C2 42 4 1 0 179.145 180.000 -0.855 0.007 0.463 C1 C2 #5 C3 4 1 4 0 111.882 114.186 -2.304 0.113 0.954 C1 C2 #5 C4 4 1 37 0 111.656 111.424 0.232 0.001 0.993 C1 C2 #5 H1 4 1 5 0 106.603 111.417 -4.814 0.323 0.615 C3 C2 #5 C4 4 1 37 0 111.859 111.424 0.435 0.004 0.993 C3 C2 #5 H1 4 1 5 0 106.644 111.417 -4.773 0.317 0.615 C4 C2 #5 H1 37 1 5 0 107.838 109.491 -1.653 0.038 0.627 N2 C3 #6 C2 42 4 1 0 179.150 180.000 -0.850 0.007 0.463 C2 C4 #7 C5 1 37 37 0 121.468 120.419 1.049 0.019 0.803 C2 C4 #7 C9 1 37 37 0 120.286 120.419 -0.133 0.000 0.803 C5 C4 #7 C9 37 37 37 0 118.241 119.977 -1.736 0.045 0.669 C4 C5 #8 C6 37 37 37 0 120.619 119.977 0.642 0.006 0.669 C4 C5 #8 H2 37 37 5 0 121.120 120.571 0.549 0.004 0.563 C6 C5 #8 H2 37 37 5 0 118.256 120.571 -2.315 0.067 0.563 C5 C6 #9 C7 37 37 37 0 120.913 119.977 0.936 0.013 0.669 C5 C6 #9 H3 37 37 5 0 118.995 120.571 -1.576 0.031 0.563 C7 C6 #9 H3 37 37 5 0 120.092 120.571 -0.479 0.003 0.563 N3 C7 #10 C6 40 37 37 0 120.320 121.633 -1.313 0.040 1.045 N3 C7 #10 C8 40 37 37 0 120.315 121.633 -1.318 0.040 1.045 C6 C7 #10 C8 37 37 37 0 118.497 119.977 -1.480 0.032 0.669 C7 C8 #11 C9 37 37 37 0 120.928 119.977 0.951 0.013 0.669 C7 C8 #11 H4 37 37 5 0 119.982 120.571 -0.589 0.004 0.563 C9 C8 #11 H4 37 37 5 0 119.090 120.571 -1.481 0.027 0.563 C4 C9 #12 C8 37 37 37 0 120.619 119.977 0.642 0.006 0.669 C4 C9 #12 H5 37 37 5 0 121.103 120.571 0.532 0.003 0.563 C8 C9 #12 H5 37 37 5 0 118.273 120.571 -2.298 0.066 0.563 TOTAL ANGLE STRAIN ENERGY = 1.7572 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C7 N3 #3 H6 37 40 28 0 114.049 3.761 0.000 0.000 0.423 H6 N3 #3 C7 28 40 37 0 114.049 3.761 -0.003 -0.005 0.186 C7 N3 #3 H7 37 40 28 0 114.164 3.876 0.000 0.000 0.423 H7 N3 #3 C7 28 40 37 0 114.164 3.876 -0.003 -0.005 0.186 H6 N3 #3 H7 28 40 28 0 112.230 3.070 -0.003 -0.002 0.094 H7 N3 #3 H6 28 40 28 0 112.230 3.070 -0.003 -0.002 0.094 C1 C2 #5 C3 4 1 4 0 111.882 -2.304 0.016 -0.028 0.300 C3 C2 #5 C1 4 1 4 0 111.882 -2.304 0.016 -0.028 0.300 C1 C2 #5 C4 4 1 37 0 111.656 0.232 0.016 0.003 0.300 C4 C2 #5 C1 37 1 4 0 111.656 0.232 0.038 0.007 0.300 C1 C2 #5 H1 4 1 5 0 106.603 -4.814 0.016 -0.060 0.300 H1 C2 #5 C1 5 1 4 0 106.603 -4.814 0.006 -0.007 0.100 C3 C2 #5 C4 4 1 37 0 111.859 0.435 0.016 0.005 0.300 C4 C2 #5 C3 37 1 4 0 111.859 0.435 0.038 0.013 0.300 C3 C2 #5 H1 4 1 5 0 106.644 -4.773 0.016 -0.058 0.300 H1 C2 #5 C3 5 1 4 0 106.644 -4.773 0.006 -0.007 0.100 C4 C2 #5 H1 37 1 5 0 107.838 -1.653 0.038 -0.046 0.287 H1 C2 #5 C4 5 1 37 0 107.838 -1.653 0.006 -0.002 0.074 C2 C4 #7 C5 1 37 37 0 121.468 1.049 0.038 0.049 0.485 C5 C4 #7 C2 37 37 1 0 121.468 1.049 0.031 0.026 0.311 C2 C4 #7 C9 1 37 37 0 120.286 -0.133 0.038 -0.006 0.485 C9 C4 #7 C2 37 37 1 0 120.286 -0.133 0.030 -0.003 0.311 C5 C4 #7 C9 37 37 37 0 118.241 -1.736 0.031 0.056 -0.411 C9 C4 #7 C5 37 37 37 0 118.241 -1.736 0.030 0.053 -0.411 C4 C5 #8 C6 37 37 37 0 120.619 0.642 0.031 -0.021 -0.411 C6 C5 #8 C4 37 37 37 0 120.619 0.642 0.025 -0.016 -0.411 C4 C5 #8 H2 37 37 5 0 121.120 0.549 0.031 0.011 0.250 H2 C5 #8 C4 5 37 37 0 121.120 0.549 0.006 0.002 0.279 C6 C5 #8 H2 37 37 5 0 118.256 -2.315 0.025 -0.036 0.250 H2 C5 #8 C6 5 37 37 0 118.256 -2.315 0.006 -0.009 0.279 C5 C6 #9 C7 37 37 37 0 120.913 0.936 0.025 -0.024 -0.411 C7 C6 #9 C5 37 37 37 0 120.913 0.936 0.021 -0.020 -0.411 C5 C6 #9 H3 37 37 5 0 118.995 -1.576 0.025 -0.024 0.250 H3 C6 #9 C5 5 37 37 0 118.995 -1.576 0.003 -0.004 0.279 C7 C6 #9 H3 37 37 5 0 120.092 -0.479 0.021 -0.006 0.250 H3 C6 #9 C7 5 37 37 0 120.092 -0.479 0.003 -0.001 0.279 N3 C7 #10 C6 40 37 37 0 120.320 -1.313 0.000 0.000 0.901 C6 C7 #10 N3 37 37 40 0 120.320 -1.313 0.021 -0.030 0.429 N3 C7 #10 C8 40 37 37 0 120.315 -1.318 0.000 0.000 0.901 C8 C7 #10 N3 37 37 40 0 120.315 -1.318 0.021 -0.030 0.429 C6 C7 #10 C8 37 37 37 0 118.497 -1.480 0.021 0.032 -0.411 C8 C7 #10 C6 37 37 37 0 118.497 -1.480 0.021 0.033 -0.411 C7 C8 #11 C9 37 37 37 0 120.928 0.951 0.021 -0.021 -0.411 C9 C8 #11 C7 37 37 37 0 120.928 0.951 0.025 -0.025 -0.411 C7 C8 #11 H4 37 37 5 0 119.982 -0.589 0.021 -0.008 0.250 H4 C8 #11 C7 5 37 37 0 119.982 -0.589 0.003 -0.001 0.279 C9 C8 #11 H4 37 37 5 0 119.090 -1.481 0.025 -0.023 0.250 H4 C8 #11 C9 5 37 37 0 119.090 -1.481 0.003 -0.003 0.279 C4 C9 #12 C8 37 37 37 0 120.619 0.642 0.030 -0.020 -0.411 C8 C9 #12 C4 37 37 37 0 120.619 0.642 0.025 -0.017 -0.411 C4 C9 #12 H5 37 37 5 0 121.103 0.532 0.030 0.010 0.250 H5 C9 #12 C4 5 37 37 0 121.103 0.532 0.005 0.002 0.279 C8 C9 #12 H5 37 37 5 0 118.273 -2.298 0.025 -0.036 0.250 H5 C9 #12 C8 5 37 37 0 118.273 -2.298 0.005 -0.007 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3421 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C7 N3 H6 H7 #19 37 40 28 28 43.628 0.167 0.004 C7 N3 H7 H6 #18 37 40 28 28 -43.677 0.167 0.004 H6 N3 H7 C7 #10 28 40 28 37 42.896 0.161 0.004 C2 C4 C5 C9 #12 1 37 37 37 -0.726 0.000 0.040 C2 C4 C9 C5 #8 1 37 37 37 0.717 0.000 0.040 C5 C4 C9 C2 #5 37 37 37 1 -0.703 0.000 0.040 C4 C5 C6 H2 #14 37 37 37 5 0.719 0.000 0.015 C4 C5 H2 C6 #9 37 37 5 37 -0.722 0.000 0.015 C6 C5 H2 C4 #7 37 37 5 37 0.702 0.000 0.015 C5 C6 C7 H3 #15 37 37 37 5 0.000 0.000 0.015 C5 C6 H3 C7 #10 37 37 5 37 0.000 0.000 0.015 C7 C6 H3 C5 #8 37 37 5 37 0.000 0.000 0.015 N3 C7 C6 C8 #11 40 37 37 37 9.332 0.088 0.046 N3 C7 C8 C6 #9 40 37 37 37 -9.332 0.088 0.046 C6 C7 C8 N3 #3 37 37 37 40 9.165 0.085 0.046 C7 C8 C9 H4 #16 37 37 37 5 0.000 0.000 0.015 C7 C8 H4 C9 #12 37 37 5 37 0.000 0.000 0.015 C9 C8 H4 C7 #10 37 37 5 37 0.000 0.000 0.015 C4 C9 C8 H5 #17 37 37 37 5 -0.708 0.000 0.015 C4 C9 H5 C8 #11 37 37 5 37 0.712 0.000 0.015 C8 C9 H5 C4 #7 37 37 5 37 -0.692 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.7582 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N3 C7 #10 C6 #9 C5 40 37 37 37 0 -174.225 0.071 0.000 7.000 0.000 N3 C7 #10 C6 #9 H3 40 37 37 5 0 5.839 0.072 0.000 7.000 0.000 N3 C7 #10 C8 #11 C9 40 37 37 37 0 174.181 0.072 0.000 7.000 0.000 N3 C7 #10 C8 #11 H4 40 37 37 5 0 -5.815 0.072 0.000 7.000 0.000 C1 C2 #5 C4 #7 C5 4 1 37 37 0 63.538 0.002 0.000 0.000 0.200 C1 C2 #5 C4 #7 C9 4 1 37 37 0 -117.303 0.199 0.000 0.000 0.200 C2 C4 #7 C5 #8 C6 1 37 37 37 0 179.968 0.000 0.000 7.000 0.000 C2 C4 #7 C5 #8 H2 1 37 37 5 0 0.808 0.001 0.000 7.000 0.000 C2 C4 #7 C9 #12 C8 1 37 37 37 0 179.977 0.000 0.000 7.000 0.000 C2 C4 #7 C9 #12 H5 1 37 37 5 0 -0.850 0.002 0.000 7.000 0.000 C3 C2 #5 C4 #7 C5 4 1 37 37 0 -62.715 0.001 0.000 0.000 0.200 C3 C2 #5 C4 #7 C9 4 1 37 37 0 116.444 0.198 0.000 0.000 0.200 C4 C5 #8 C6 #9 C7 37 37 37 37 0 2.098 0.009 0.000 7.000 0.000 C4 C5 #8 C6 #9 H3 37 37 37 5 0 -177.966 0.009 0.000 7.000 0.000 C4 C9 #12 C8 #11 C7 37 37 37 37 0 -2.007 0.009 0.000 7.000 0.000 C4 C9 #12 C8 #11 H4 37 37 37 5 0 177.989 0.009 0.000 7.000 0.000 C5 C4 #7 C2 #5 H1 37 37 1 5 0 -179.671 0.000 0.000 -0.420 0.391 C5 C4 #7 C9 #12 C8 37 37 37 37 0 -0.837 0.001 0.000 7.000 0.000 C5 C4 #7 C9 #12 H5 37 37 37 5 0 178.336 0.006 0.000 7.000 0.000 C5 C6 #9 C7 #10 C8 37 37 37 37 0 -4.857 0.050 0.000 7.000 0.000 C6 C5 #8 C4 #7 C9 37 37 37 37 0 0.792 0.001 0.000 7.000 0.000 C6 C7 #10 N3 #3 H6 37 37 40 28 0 -29.683 3.018 0.715 2.628 3.355 C6 C7 #10 N3 #3 H7 37 37 40 28 0 -160.550 1.109 0.715 2.628 3.355 C6 C7 #10 C8 #11 C9 37 37 37 37 0 4.813 0.049 0.000 7.000 0.000 C6 C7 #10 C8 #11 H4 37 37 37 5 0 -175.183 0.049 0.000 7.000 0.000 C7 C6 #9 C5 #8 H2 37 37 37 5 0 -178.718 0.004 0.000 7.000 0.000 C7 C8 #11 C9 #12 H5 37 37 37 5 0 178.797 0.003 0.000 7.000 0.000 C8 C7 #10 N3 #3 H6 37 37 40 28 0 161.144 1.047 0.715 2.628 3.355 C8 C7 #10 N3 #3 H7 37 37 40 28 0 30.277 2.987 0.715 2.628 3.355 C8 C7 #10 C6 #9 H3 37 37 37 5 0 175.207 0.049 0.000 7.000 0.000 C9 C4 #7 C2 #5 H1 37 37 1 5 0 -0.512 0.391 0.000 -0.420 0.391 C9 C4 #7 C5 #8 H2 37 37 37 5 0 -178.368 0.006 0.000 7.000 0.000 H2 C5 #8 C6 #9 H3 5 37 37 5 0 1.218 0.003 0.000 7.000 0.000 H4 C8 #11 C9 #12 H5 5 37 37 5 0 -1.207 0.003 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.5028 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 29.869 17.172 34.672 -17.500 3.744 8.952 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #2 N1 #1 4.378 -0.051 0.015 -0.066 23.276 3.890 0.072 C1 #4 N2 #2 3.471 0.069 0.432 -0.363 -14.073 4.032 0.068 C3 #6 N1 #1 3.472 0.068 0.430 -0.362 -14.067 4.032 0.068 C4 #7 N1 #1 3.502 0.060 0.413 -0.353 5.606 4.055 0.068 C4 #7 N2 #2 3.507 0.057 0.406 -0.350 5.598 4.055 0.068 C4 #7 N3 #3 4.225 -0.064 0.040 -0.104 10.033 4.055 0.068 C5 #8 N1 #1 3.915 -0.065 0.106 -0.171 6.998 4.055 0.068 C5 #8 N2 #2 3.912 -0.065 0.107 -0.172 7.003 4.055 0.068 C5 #8 N3 #3 3.705 -0.034 0.210 -0.245 8.954 4.055 0.068 C5 #8 C1 #4 3.115 1.123 2.023 -0.900 -4.215 4.174 0.068 C5 #8 C3 #6 3.112 1.138 2.043 -0.906 -4.219 4.174 0.068 C6 #9 C1 #4 4.413 -0.061 0.033 -0.094 -3.985 4.174 0.068 C6 #9 C2 #5 3.841 -0.055 0.140 -0.196 -5.218 4.075 0.067 C6 #9 C3 #6 4.412 -0.061 0.033 -0.094 -3.986 4.174 0.068 C7 #10 C2 #5 4.356 -0.058 0.028 -0.086 4.097 4.075 0.067 C7 #10 C4 #7 2.832 3.483 5.188 -1.705 -1.240 4.193 0.068 C8 #11 C1 #4 4.727 -0.047 0.013 -0.060 -3.724 4.174 0.068 C8 #11 C2 #5 3.831 -0.054 0.145 -0.199 -5.232 4.075 0.067 C8 #11 C3 #6 4.725 -0.047 0.013 -0.060 -3.725 4.174 0.068 C8 #11 C5 #8 2.782 4.146 6.055 -1.909 1.979 4.193 0.068 C9 #12 N1 #1 4.524 -0.050 0.016 -0.066 6.067 4.055 0.068 C9 #12 N2 #2 4.521 -0.050 0.016 -0.067 6.071 4.055 0.068 C9 #12 N3 #3 3.706 -0.035 0.210 -0.244 8.953 4.055 0.068 C9 #12 C1 #4 3.548 0.106 0.496 -0.390 -3.708 4.174 0.068 C9 #12 C3 #6 3.544 0.109 0.502 -0.393 -3.712 4.174 0.068 C9 #12 C6 #9 2.782 4.138 6.045 -1.906 1.979 4.193 0.068 H1 #13 N1 #1 3.128 0.010 0.149 -0.139 0.000 3.563 0.030 H1 #13 N2 #2 3.128 0.010 0.149 -0.139 0.000 3.563 0.030 H1 #13 C5 #8 3.431 -0.008 0.086 -0.095 0.000 3.793 0.025 H1 #13 C8 #11 3.972 -0.023 0.014 -0.036 0.000 3.793 0.025 H1 #13 C9 #12 2.574 1.200 1.798 -0.598 0.000 3.793 0.025 H2 #14 N1 #1 3.683 -0.028 0.019 -0.048 -7.434 3.563 0.030 H2 #14 N2 #2 3.654 -0.029 0.021 -0.050 -7.491 3.563 0.030 H2 #14 C1 #4 3.041 0.124 0.324 -0.200 5.754 3.763 0.025 H2 #14 C2 #5 2.788 0.278 0.572 -0.294 7.153 3.599 0.028 H2 #14 C3 #6 3.022 0.140 0.348 -0.208 5.791 3.763 0.025 H2 #14 C7 #10 3.402 -0.005 0.095 -0.100 1.082 3.793 0.025 H2 #14 C8 #11 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H2 #14 C9 #12 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H3 #15 N3 #3 2.662 0.488 0.880 -0.393 -12.399 3.563 0.030 H3 #15 C4 #7 3.412 -0.006 0.092 -0.098 -1.548 3.793 0.025 H3 #15 C8 #11 3.388 -0.002 0.100 -0.102 -1.630 3.793 0.025 H3 #15 C9 #12 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025 H3 #15 H2 #14 2.442 0.077 0.231 -0.154 2.249 2.970 0.022 H4 #16 N3 #3 2.660 0.492 0.887 -0.394 -12.407 3.563 0.030 H4 #16 C4 #7 3.412 -0.006 0.092 -0.098 -1.549 3.793 0.025 H4 #16 C5 #8 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025 H4 #16 C6 #9 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025 H5 #17 C1 #4 3.798 -0.025 0.022 -0.047 4.622 3.763 0.025 H5 #17 C2 #5 2.762 0.320 0.632 -0.312 7.221 3.599 0.028 H5 #17 C3 #6 3.781 -0.025 0.024 -0.049 4.644 3.763 0.025 H5 #17 C5 #8 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H5 #17 C6 #9 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H5 #17 C7 #10 3.402 -0.005 0.095 -0.100 1.082 3.793 0.025 H5 #17 H1 #13 2.335 0.171 0.376 -0.205 0.000 2.970 0.022 H5 #17 H4 #16 2.443 0.076 0.229 -0.153 2.247 2.970 0.022 H6 #18 C6 #9 2.589 0.404 0.772 -0.368 -5.663 3.403 0.031 H6 #18 C8 #11 3.280 -0.030 0.050 -0.080 -4.488 3.403 0.031 H6 #18 H3 #15 2.422 0.015 0.122 -0.107 8.059 2.792 0.021 H7 #19 C6 #9 3.279 -0.030 0.050 -0.080 -4.489 3.403 0.031 H7 #19 C8 #11 2.593 0.395 0.760 -0.365 -5.655 3.403 0.031 H7 #19 H4 #16 2.426 0.014 0.120 -0.106 8.047 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2',2'',2'''-PHOSPHINETRIYL-TRIACETONITRILE (AT 95 DEG.K, NE 981051421 New Structure Name/Conformational Index: TCYMPH02 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 P C1 #2 CR C2 #3 CSP N1 #4 NSP H1 #5 HC H2 #6 HC C1C #7 CR C1D #8 CR C2C #9 CSP H1C #10 HC H2C #11 HC C2D #12 CSP H1D #13 HC H2D #14 HC N1C #15 NSP N1D #16 NSP OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 26 C1 #2 1 C2 #3 4 N1 #4 42 H1 #5 5 H2 #6 5 C1C #7 1 C1D #8 1 C2C #9 4 H1C #10 5 H2C #11 5 C2D #12 4 H1D #13 5 H2D #14 5 N1C #15 42 N1D #16 42 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 C1 #2 0.000 C2 #3 0.000 N1 #4 0.000 H1 #5 0.000 H2 #6 0.000 C1C #7 0.000 C1D #8 0.000 C2C #9 0.000 H1C #10 0.000 H2C #11 0.000 C2D #12 0.000 H1D #13 0.000 H2D #14 0.000 N1C #15 0.000 N1D #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 -0.501 C1 #2 0.367 C2 #3 0.357 N1 #4 -0.557 H1 #5 0.000 H2 #6 0.000 C1C #7 0.367 C1D #8 0.367 C2C #9 0.357 H1C #10 0.000 H2C #11 0.000 C2D #12 0.357 H1D #13 0.000 H2D #14 0.000 N1C #15 -0.557 N1D #16 -0.557 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 26.38039 Bond Stretching 0.44524 Angle Bending 1.01372 Out-of-Plane Bending 0.00000 Stretch-Bend 0.10957 Bond Torsion Rotatable Bonds 0.54468 Ring Bonds 0.00000 Total Torsion 0.54468 Nonbonded vdW Repulsion 11.58472 vdW Attraction -9.43903 Net vdW 2.14569 Electrostatic 22.12149 RMS gradient = 5.06E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 C1 #2 26 1 0 1.854 1.830 0.024 0.112 2.790 P1 #1 C1C #7 26 1 0 1.854 1.830 0.024 0.112 2.790 P1 #1 C1D #8 26 1 0 1.854 1.830 0.024 0.112 2.790 C1 #2 C2 #3 1 4 0 1.469 1.459 0.010 0.034 4.707 C1 #2 H1 #5 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #2 H2 #6 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #3 N1 #4 4 42 0 1.161 1.160 0.001 0.000 16.582 C1C #7 C2C #9 1 4 0 1.469 1.459 0.010 0.034 4.707 C1C #7 H1C #10 1 5 0 1.095 1.093 0.002 0.001 4.766 C1C #7 H2C #11 1 5 0 1.095 1.093 0.002 0.002 4.766 C1D #8 C2D #12 1 4 0 1.469 1.459 0.010 0.034 4.707 C1D #8 H1D #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C1D #8 H2D #14 1 5 0 1.095 1.093 0.002 0.002 4.766 C2C #9 N1C #15 4 42 0 1.160 1.160 0.000 0.000 16.582 C2D #12 N1D #16 4 42 0 1.160 1.160 0.000 0.000 16.582 TOTAL BOND STRAIN ENERGY = 0.4452 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 P1 #1 C1C 1 26 1 0 100.185 98.054 2.131 0.106 1.085 C1 P1 #1 C1D 1 26 1 0 100.186 98.054 2.132 0.107 1.085 C1C P1 #1 C1D 1 26 1 0 100.184 98.054 2.130 0.106 1.085 P1 C1 #2 C2 26 1 4 0 110.278 108.999 1.279 0.030 0.853 P1 C1 #2 H1 26 1 5 0 109.388 111.172 -1.784 0.033 0.466 P1 C1 #2 H2 26 1 5 0 110.136 111.172 -1.036 0.011 0.466 C2 C1 #2 H1 4 1 5 0 109.674 111.417 -1.743 0.041 0.615 C2 C1 #2 H2 4 1 5 0 109.733 111.417 -1.684 0.039 0.615 H1 C1 #2 H2 5 1 5 0 107.586 108.836 -1.250 0.018 0.516 C1 C2 #3 N1 1 4 42 0 177.585 180.000 -2.415 0.059 0.463 P1 C1C #7 C2C 26 1 4 0 110.280 108.999 1.281 0.030 0.853 P1 C1C #7 H1C 26 1 5 0 109.391 111.172 -1.781 0.033 0.466 P1 C1C #7 H2C 26 1 5 0 110.138 111.172 -1.034 0.011 0.466 C2C C1C #7 H1C 4 1 5 0 109.671 111.417 -1.746 0.042 0.615 C2C C1C #7 H2C 4 1 5 0 109.730 111.417 -1.687 0.039 0.615 H1C C1C #7 H2C 5 1 5 0 107.586 108.836 -1.250 0.018 0.516 P1 C1D #8 C2D 26 1 4 0 110.274 108.999 1.275 0.030 0.853 P1 C1D #8 H1D 26 1 5 0 109.390 111.172 -1.782 0.033 0.466 P1 C1D #8 H2D 26 1 5 0 110.134 111.172 -1.038 0.011 0.466 C2D C1D #8 H1D 4 1 5 0 109.673 111.417 -1.744 0.041 0.615 C2D C1D #8 H2D 4 1 5 0 109.732 111.417 -1.685 0.039 0.615 H1D C1D #8 H2D 5 1 5 0 107.592 108.836 -1.244 0.018 0.516 C1C C2C #9 N1C 1 4 42 0 177.584 180.000 -2.416 0.059 0.463 C1D C2D #12 N1D 1 4 42 0 177.582 180.000 -2.418 0.059 0.463 TOTAL ANGLE STRAIN ENERGY = 1.0137 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 P1 #1 C1C 1 26 1 0 100.185 2.131 0.024 0.039 0.300 C1C P1 #1 C1 1 26 1 0 100.185 2.131 0.024 0.039 0.300 C1 P1 #1 C1D 1 26 1 0 100.186 2.132 0.024 0.039 0.300 C1D P1 #1 C1 1 26 1 0 100.186 2.132 0.024 0.039 0.300 C1C P1 #1 C1D 1 26 1 0 100.184 2.130 0.024 0.039 0.300 C1D P1 #1 C1C 1 26 1 0 100.184 2.130 0.024 0.039 0.300 P1 C1 #2 C2 26 1 4 0 110.278 1.279 0.024 0.039 0.500 C2 C1 #2 P1 4 1 26 0 110.278 1.279 0.010 0.010 0.300 P1 C1 #2 H1 26 1 5 0 109.388 -1.784 0.024 -0.038 0.350 H1 C1 #2 P1 5 1 26 0 109.388 -1.784 0.002 0.000 0.050 P1 C1 #2 H2 26 1 5 0 110.136 -1.036 0.024 -0.022 0.350 H2 C1 #2 P1 5 1 26 0 110.136 -1.036 0.002 0.000 0.050 C2 C1 #2 H1 4 1 5 0 109.674 -1.743 0.010 -0.013 0.300 H1 C1 #2 C2 5 1 4 0 109.674 -1.743 0.002 -0.001 0.100 C2 C1 #2 H2 4 1 5 0 109.733 -1.684 0.010 -0.013 0.300 H2 C1 #2 C2 5 1 4 0 109.733 -1.684 0.002 -0.001 0.100 H1 C1 #2 H2 5 1 5 0 107.586 -1.250 0.002 -0.001 0.115 H2 C1 #2 H1 5 1 5 0 107.586 -1.250 0.002 -0.001 0.115 P1 C1C #7 C2C 26 1 4 0 110.280 1.281 0.024 0.039 0.500 C2C C1C #7 P1 4 1 26 0 110.280 1.281 0.010 0.010 0.300 P1 C1C #7 H1C 26 1 5 0 109.391 -1.781 0.024 -0.038 0.350 H1C C1C #7 P1 5 1 26 0 109.391 -1.781 0.002 0.000 0.050 P1 C1C #7 H2C 26 1 5 0 110.138 -1.034 0.024 -0.022 0.350 H2C C1C #7 P1 5 1 26 0 110.138 -1.034 0.002 0.000 0.050 C2C C1C #7 H1C 4 1 5 0 109.671 -1.746 0.010 -0.013 0.300 H1C C1C #7 C2C 5 1 4 0 109.671 -1.746 0.002 -0.001 0.100 C2C C1C #7 H2C 4 1 5 0 109.730 -1.687 0.010 -0.013 0.300 H2C C1C #7 C2C 5 1 4 0 109.730 -1.687 0.002 -0.001 0.100 H1C C1C #7 H2C 5 1 5 0 107.586 -1.250 0.002 -0.001 0.115 H2C C1C #7 H1C 5 1 5 0 107.586 -1.250 0.002 -0.001 0.115 P1 C1D #8 C2D 26 1 4 0 110.274 1.275 0.024 0.039 0.500 C2D C1D #8 P1 4 1 26 0 110.274 1.275 0.010 0.010 0.300 P1 C1D #8 H1D 26 1 5 0 109.390 -1.782 0.024 -0.038 0.350 H1D C1D #8 P1 5 1 26 0 109.390 -1.782 0.002 0.000 0.050 P1 C1D #8 H2D 26 1 5 0 110.134 -1.038 0.024 -0.022 0.350 H2D C1D #8 P1 5 1 26 0 110.134 -1.038 0.002 0.000 0.050 C2D C1D #8 H1D 4 1 5 0 109.673 -1.744 0.010 -0.013 0.300 H1D C1D #8 C2D 5 1 4 0 109.673 -1.744 0.002 -0.001 0.100 C2D C1D #8 H2D 4 1 5 0 109.732 -1.685 0.010 -0.013 0.300 H2D C1D #8 C2D 5 1 4 0 109.732 -1.685 0.002 -0.001 0.100 H1D C1D #8 H2D 5 1 5 0 107.592 -1.244 0.002 -0.001 0.115 H2D C1D #8 H1D 5 1 5 0 107.592 -1.244 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1096 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 P1 C1C C1D #8 1 26 1 1 74.000 0.000 0.000 C1 P1 C1D C1C #7 1 26 1 1 -74.001 0.000 0.000 C1C P1 C1D C1 #2 1 26 1 1 74.000 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 P1 #1 C1C #7 C2C 1 26 1 4 0 -166.474 0.054 0.000 0.000 0.450 C1 P1 #1 C1C #7 H1C 1 26 1 5 0 72.829 0.049 0.000 0.000 0.450 C1 P1 #1 C1C #7 H2C 1 26 1 5 0 -45.220 0.064 0.000 0.000 0.450 C1 P1 #1 C1D #8 C2D 1 26 1 4 0 -64.070 0.005 0.000 0.000 0.450 C1 P1 #1 C1D #8 H1D 1 26 1 5 0 175.234 0.007 0.000 0.000 0.450 C1 P1 #1 C1D #8 H2D 1 26 1 5 0 57.180 0.002 0.000 0.000 0.450 C2 C1 #2 P1 #1 C1C 4 1 26 1 0 -64.069 0.005 0.000 0.000 0.450 C2 C1 #2 P1 #1 C1D 4 1 26 1 0 -166.473 0.054 0.000 0.000 0.450 H1 C1 #2 P1 #1 C1C 5 1 26 1 0 175.233 0.007 0.000 0.000 0.450 H1 C1 #2 P1 #1 C1D 5 1 26 1 0 72.829 0.049 0.000 0.000 0.450 H2 C1 #2 P1 #1 C1C 5 1 26 1 0 57.186 0.002 0.000 0.000 0.450 H2 C1 #2 P1 #1 C1D 5 1 26 1 0 -45.218 0.064 0.000 0.000 0.450 C1C P1 #1 C1D #8 C2D 1 26 1 4 0 -166.475 0.054 0.000 0.000 0.450 C1C P1 #1 C1D #8 H1D 1 26 1 5 0 72.829 0.049 0.000 0.000 0.450 C1C P1 #1 C1D #8 H2D 1 26 1 5 0 -45.225 0.064 0.000 0.000 0.450 C1D P1 #1 C1C #7 C2C 1 26 1 4 0 -64.068 0.005 0.000 0.000 0.450 C1D P1 #1 C1C #7 H1C 1 26 1 5 0 175.235 0.007 0.000 0.000 0.450 C1D P1 #1 C1C #7 H2C 1 26 1 5 0 57.186 0.002 0.000 0.000 0.450 TOTAL TORSION STRAIN ENERGY = 0.5447 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 24.812 2.146 11.585 -9.439 22.121 0.545 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 P1 #1 3.700 0.118 0.752 -0.634 18.523 4.295 0.120 H1 #5 N1 #4 3.185 -0.003 0.120 -0.123 0.000 3.563 0.030 H2 #6 N1 #4 3.159 0.002 0.132 -0.130 0.000 3.563 0.030 C1C #7 C2 #3 3.205 0.482 1.095 -0.613 10.025 4.053 0.067 C1C #7 N1 #4 3.852 -0.069 0.086 -0.155 -17.394 3.914 0.070 C1C #7 H1 #5 3.825 -0.025 0.013 -0.038 0.000 3.599 0.028 C1C #7 H2 #6 2.984 0.083 0.273 -0.190 0.000 3.599 0.028 C1D #8 C2 #3 4.167 -0.065 0.047 -0.111 7.738 4.053 0.067 C1D #8 H1 #5 3.125 0.019 0.160 -0.141 0.000 3.599 0.028 C1D #8 H2 #6 2.880 0.166 0.405 -0.239 0.000 3.599 0.028 C2C #9 C1 #2 4.167 -0.065 0.047 -0.111 7.738 4.053 0.067 C2C #9 C2 #3 4.632 -0.050 0.016 -0.066 9.044 4.154 0.068 C2C #9 C1D #8 3.205 0.482 1.095 -0.613 10.025 4.053 0.067 H1C #10 C1 #2 3.125 0.019 0.160 -0.141 0.000 3.599 0.028 H1C #10 C2 #3 2.960 0.197 0.435 -0.238 0.000 3.763 0.025 H1C #10 N1 #4 3.290 -0.019 0.081 -0.100 0.000 3.563 0.030 H1C #10 C1D #8 3.825 -0.025 0.013 -0.038 0.000 3.599 0.028 H2C #11 C1 #2 2.880 0.166 0.405 -0.239 0.000 3.599 0.028 H2C #11 C2 #3 3.320 0.005 0.118 -0.113 0.000 3.763 0.025 H2C #11 H2 #6 2.608 0.007 0.108 -0.101 0.000 2.970 0.022 H2C #11 C1D #8 2.984 0.083 0.273 -0.190 0.000 3.599 0.028 C2D #12 C1 #2 3.205 0.482 1.095 -0.613 10.025 4.053 0.067 C2D #12 C2 #3 4.632 -0.050 0.016 -0.066 9.044 4.154 0.068 C2D #12 H1 #5 2.960 0.197 0.435 -0.238 0.000 3.763 0.025 C2D #12 H2 #6 3.320 0.005 0.118 -0.113 0.000 3.763 0.025 C2D #12 C1C #7 4.167 -0.065 0.047 -0.112 7.738 4.053 0.067 C2D #12 C2C #9 4.632 -0.050 0.016 -0.066 9.044 4.154 0.068 H1D #13 C1 #2 3.825 -0.025 0.013 -0.038 0.000 3.599 0.028 H1D #13 C1C #7 3.125 0.019 0.160 -0.141 0.000 3.599 0.028 H1D #13 C2C #9 2.960 0.197 0.435 -0.238 0.000 3.763 0.025 H2D #14 C1 #2 2.984 0.083 0.273 -0.190 0.000 3.599 0.028 H2D #14 H2 #6 2.607 0.007 0.108 -0.101 0.000 2.970 0.022 H2D #14 C1C #7 2.880 0.166 0.405 -0.239 0.000 3.599 0.028 H2D #14 C2C #9 3.320 0.005 0.118 -0.113 0.000 3.763 0.025 H2D #14 H2C #11 2.607 0.007 0.108 -0.101 0.000 2.970 0.022 N1C #15 P1 #1 3.700 0.118 0.752 -0.634 18.524 4.295 0.120 N1C #15 C1D #8 3.852 -0.069 0.086 -0.155 -17.394 3.914 0.070 N1C #15 H1C #10 3.185 -0.003 0.120 -0.124 0.000 3.563 0.030 N1C #15 H2C #11 3.159 0.002 0.132 -0.130 0.000 3.563 0.030 N1C #15 H1D #13 3.290 -0.019 0.081 -0.100 0.000 3.563 0.030 N1D #16 P1 #1 3.700 0.118 0.752 -0.634 18.524 4.295 0.120 N1D #16 C1 #2 3.852 -0.069 0.086 -0.155 -17.394 3.914 0.070 N1D #16 H1 #5 3.290 -0.019 0.081 -0.100 0.000 3.563 0.030 N1D #16 H1D #13 3.185 -0.003 0.120 -0.124 0.000 3.563 0.030 N1D #16 H2D #14 3.159 0.002 0.132 -0.130 0.000 3.563 0.030 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2,5,6-TETRAMETHYLTRICYCLO(3.1.0.0-2,6-)HEXANE-3,4-DIONE ( 981051421 New Structure Name/Conformational Index: TMTCHD01 RING 1 HAS 3 SUBRINGS SUBRING 2 IS A 3-MEMBERED RING SUBRING 3 IS A 3-MEMBERED RING SUBRING 1 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CR C1 #2 C=OR C2 #3 CR3R C3 #4 CR3R C4 #5 CR C5 #6 CR H1 #7 HC H2 #8 HC H3 #9 HC H4 #10 HC H5 #11 HC H6 #12 HC C1C #13 C=OR C3C #14 CR3R C2C #15 CR3R O1C #16 O=CR C5C #17 CR C4C #18 CR H4C #19 HC H5C #20 HC H6C #21 HC H1C #22 HC H2C #23 HC H3C #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 C1 #2 3 C2 #3 22 C3 #4 22 C4 #5 1 C5 #6 1 H1 #7 5 H2 #8 5 H3 #9 5 H4 #10 5 H5 #11 5 H6 #12 5 C1C #13 3 C3C #14 22 C2C #15 22 O1C #16 7 C5C #17 1 C4C #18 1 H4C #19 5 H5C #20 5 H6C #21 5 H1C #22 5 H2C #23 5 H3C #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 C1C #13 0.000 C3C #14 0.000 C2C #15 0.000 O1C #16 0.000 C5C #17 0.000 C4C #18 0.000 H4C #19 0.000 H5C #20 0.000 H6C #21 0.000 H1C #22 0.000 H2C #23 0.000 H3C #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 C1 #2 0.570 C2 #3 -0.095 C3 #4 -0.095 C4 #5 0.095 C5 #6 0.095 H1 #7 0.000 H2 #8 0.000 H3 #9 0.000 H4 #10 0.000 H5 #11 0.000 H6 #12 0.000 C1C #13 0.570 C3C #14 -0.095 C2C #15 -0.095 O1C #16 -0.570 C5C #17 0.095 C4C #18 0.095 H4C #19 0.000 H5C #20 0.000 H6C #21 0.000 H1C #22 0.000 H2C #23 0.000 H3C #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 89.46570 Bond Stretching 2.93768 Angle Bending 33.83988 Out-of-Plane Bending 0.00000 Stretch-Bend -3.86017 Bond Torsion Rotatable Bonds 3.37341 Ring Bonds 7.65609 Total Torsion 11.02950 Nonbonded vdW Repulsion 21.91171 vdW Attraction -17.50631 Net vdW 4.40540 Electrostatic 41.11341 RMS gradient = 3.14E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 7 3 0 1.209 1.222 -0.013 0.162 12.950 C1 #2 C2 #3 3 22 0 1.501 1.465 0.036 0.399 4.593 C1 #2 C1C #13 3 3 1 1.540 1.489 0.051 0.748 4.418 C2 #3 C3 #4 22 22 0 1.530 1.499 0.031 0.259 3.969 C2 #3 C4 #5 22 1 0 1.492 1.482 0.010 0.030 4.286 C2 #3 C3C #14 22 22 0 1.527 1.499 0.028 0.218 3.969 C3 #4 C5 #6 22 1 0 1.474 1.482 -0.008 0.021 4.286 C3 #4 C3C #14 22 22 0 1.495 1.499 -0.004 0.006 3.969 C3 #4 C2C #15 22 22 0 1.527 1.499 0.028 0.218 3.969 C4 #5 H1 #7 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #5 H2 #8 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #5 H3 #9 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #6 H4 #10 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #6 H5 #11 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #6 H6 #12 1 5 0 1.094 1.093 0.001 0.000 4.766 C1C #13 C2C #15 3 22 0 1.501 1.465 0.036 0.399 4.593 C1C #13 O1C #16 3 7 0 1.209 1.222 -0.013 0.162 12.950 C3C #14 C2C #15 22 22 0 1.530 1.499 0.031 0.259 3.969 C3C #14 C5C #17 22 1 0 1.474 1.482 -0.008 0.021 4.286 C2C #15 C4C #18 22 1 0 1.492 1.482 0.010 0.030 4.286 C5C #17 H4C #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C5C #17 H5C #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C5C #17 H6C #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C4C #18 H1C #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C4C #18 H2C #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C4C #18 H3C #24 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.9377 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #2 C2 7 3 22 0 127.721 121.851 5.870 0.792 1.093 O1 C1 #2 C1C 7 3 3 1 129.900 117.024 12.876 3.040 0.919 C2 C1 #2 C1C 22 3 3 1 102.379 110.295 -7.916 1.464 1.010 C1 C2 #3 C3 3 22 22 0 109.605 119.252 -9.647 1.875 0.861 C1 C2 #3 C4 3 22 1 0 120.944 121.424 -0.480 0.004 0.836 C1 C2 #3 C3C 3 22 22 0 109.692 119.252 -9.560 1.840 0.861 C3 C2 #3 C4 22 22 1 0 121.252 118.246 3.006 0.169 0.871 C3 C2 #3 C3C 22 22 22 3 58.526 60.000 -1.474 0.008 0.171 C4 C2 #3 C3C 1 22 22 0 121.077 118.246 2.831 0.150 0.871 C2 C3 #4 C5 22 22 1 0 132.906 118.246 14.660 3.684 0.871 C2 C3 #4 C3C 22 22 22 3 60.647 60.000 0.647 0.002 0.171 C2 C3 #4 C2C 22 22 22 4 91.151 91.653 -0.502 0.007 1.225 C5 C3 #4 C3C 1 22 22 0 120.240 118.246 1.994 0.075 0.871 C5 C3 #4 C2C 1 22 22 0 132.627 118.246 14.381 3.552 0.871 C3C C3 #4 C2C 22 22 22 3 60.826 60.000 0.826 0.003 0.171 C2 C4 #5 H1 22 1 5 0 112.627 110.380 2.247 0.067 0.618 C2 C4 #5 H2 22 1 5 0 110.188 110.380 -0.192 0.000 0.618 C2 C4 #5 H3 22 1 5 0 110.190 110.380 -0.190 0.000 0.618 H1 C4 #5 H2 5 1 5 0 107.809 108.836 -1.027 0.012 0.516 H1 C4 #5 H3 5 1 5 0 107.729 108.836 -1.107 0.014 0.516 H2 C4 #5 H3 5 1 5 0 108.151 108.836 -0.685 0.005 0.516 C3 C5 #6 H4 22 1 5 0 112.388 110.380 2.008 0.054 0.618 C3 C5 #6 H5 22 1 5 0 109.359 110.380 -1.021 0.014 0.618 C3 C5 #6 H6 22 1 5 0 111.971 110.380 1.591 0.034 0.618 H4 C5 #6 H5 5 1 5 0 107.350 108.836 -1.486 0.025 0.516 H4 C5 #6 H6 5 1 5 0 108.162 108.836 -0.674 0.005 0.516 H5 C5 #6 H6 5 1 5 0 107.385 108.836 -1.451 0.024 0.516 C1 C1C #13 C2C 3 3 22 1 102.379 110.295 -7.916 1.464 1.010 C1 C1C #13 O1C 3 3 7 1 129.900 117.024 12.876 3.040 0.919 C2C C1C #13 O1C 22 3 7 0 127.721 121.851 5.870 0.792 1.093 C2 C3C #14 C3 22 22 22 3 60.826 60.000 0.826 0.003 0.171 C2 C3C #14 C2C 22 22 22 4 91.151 91.653 -0.502 0.007 1.225 C2 C3C #14 C5C 22 22 1 0 132.627 118.246 14.381 3.552 0.871 C3 C3C #14 C2C 22 22 22 3 60.647 60.000 0.647 0.002 0.171 C3 C3C #14 C5C 22 22 1 0 120.240 118.246 1.994 0.075 0.871 C2C C3C #14 C5C 22 22 1 0 132.906 118.246 14.660 3.684 0.871 C3 C2C #15 C1C 22 22 3 0 109.692 119.252 -9.560 1.840 0.861 C3 C2C #15 C3C 22 22 22 3 58.526 60.000 -1.474 0.008 0.171 C3 C2C #15 C4C 22 22 1 0 121.077 118.246 2.831 0.150 0.871 C1C C2C #15 C3C 3 22 22 0 109.605 119.252 -9.647 1.875 0.861 C1C C2C #15 C4C 3 22 1 0 120.944 121.424 -0.480 0.004 0.836 C3C C2C #15 C4C 22 22 1 0 121.252 118.246 3.006 0.169 0.871 C3C C5C #17 H4C 22 1 5 0 112.388 110.380 2.008 0.054 0.618 C3C C5C #17 H5C 22 1 5 0 109.359 110.380 -1.021 0.014 0.618 C3C C5C #17 H6C 22 1 5 0 111.971 110.380 1.591 0.034 0.618 H4C C5C #17 H5C 5 1 5 0 107.350 108.836 -1.486 0.025 0.516 H4C C5C #17 H6C 5 1 5 0 108.162 108.836 -0.674 0.005 0.516 H5C C5C #17 H6C 5 1 5 0 107.385 108.836 -1.451 0.024 0.516 C2C C4C #18 H1C 22 1 5 0 112.627 110.380 2.247 0.067 0.618 C2C C4C #18 H2C 22 1 5 0 110.188 110.380 -0.192 0.000 0.618 C2C C4C #18 H3C 22 1 5 0 110.190 110.380 -0.190 0.000 0.618 H1C C4C #18 H2C 5 1 5 0 107.809 108.836 -1.027 0.012 0.516 H1C C4C #18 H3C 5 1 5 0 107.729 108.836 -1.107 0.014 0.516 H2C C4C #18 H3C 5 1 5 0 108.151 108.836 -0.685 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 33.8399 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #2 C2 7 3 22 0 127.721 5.870 -0.013 -0.058 0.300 C2 C1 #2 O1 22 3 7 0 127.721 5.870 0.036 0.159 0.300 O1 C1 #2 C1C 7 3 3 1 129.900 12.876 -0.013 -0.364 0.866 C1C C1 #2 O1 3 3 7 1 129.900 12.876 0.051 -0.153 -0.093 C2 C1 #2 C1C 22 3 3 1 102.379 -7.916 0.036 -0.215 0.300 C1C C1 #2 C2 3 3 22 1 102.379 -7.916 0.051 -0.304 0.300 C1 C2 #3 C3 3 22 22 0 109.605 -9.647 0.036 -0.262 0.300 C3 C2 #3 C1 22 22 3 0 109.605 -9.647 0.031 -0.226 0.300 C1 C2 #3 C4 3 22 1 0 120.944 -0.480 0.036 -0.013 0.300 C4 C2 #3 C1 1 22 3 0 120.944 -0.480 0.010 -0.004 0.300 C1 C2 #3 C3C 3 22 22 0 109.692 -9.560 0.036 -0.259 0.300 C3C C2 #3 C1 22 22 3 0 109.692 -9.560 0.028 -0.205 0.300 C3 C2 #3 C4 22 22 1 0 121.252 3.006 0.031 0.009 0.039 C4 C2 #3 C3 1 22 22 0 121.252 3.006 0.010 0.015 0.199 C4 C2 #3 C3C 1 22 22 0 121.077 2.831 0.010 0.014 0.199 C3C C2 #3 C4 22 22 1 0 121.077 2.831 0.028 0.008 0.039 C2 C3 #4 C5 22 22 1 0 132.906 14.660 0.031 0.045 0.039 C5 C3 #4 C2 1 22 22 0 132.906 14.660 -0.008 -0.060 0.199 C2 C3 #4 C2C 22 22 22 4 91.151 -0.502 0.031 -0.012 0.300 C2C C3 #4 C2 22 22 22 4 91.151 -0.502 0.028 -0.011 0.300 C5 C3 #4 C3C 1 22 22 0 120.240 1.994 -0.008 -0.008 0.199 C3C C3 #4 C5 22 22 1 0 120.240 1.994 -0.004 -0.001 0.039 C5 C3 #4 C2C 1 22 22 0 132.627 14.381 -0.008 -0.059 0.199 C2C C3 #4 C5 22 22 1 0 132.627 14.381 0.028 0.040 0.039 C2 C4 #5 H1 22 1 5 0 112.627 2.247 0.010 0.015 0.267 H1 C4 #5 C2 5 1 22 0 112.627 2.247 0.001 0.000 0.055 C2 C4 #5 H2 22 1 5 0 110.188 -0.192 0.010 -0.001 0.267 H2 C4 #5 C2 5 1 22 0 110.188 -0.192 0.002 0.000 0.055 C2 C4 #5 H3 22 1 5 0 110.190 -0.190 0.010 -0.001 0.267 H3 C4 #5 C2 5 1 22 0 110.190 -0.190 0.002 0.000 0.055 H1 C4 #5 H2 5 1 5 0 107.809 -1.027 0.001 0.000 0.115 H2 C4 #5 H1 5 1 5 0 107.809 -1.027 0.002 -0.001 0.115 H1 C4 #5 H3 5 1 5 0 107.729 -1.107 0.001 0.000 0.115 H3 C4 #5 H1 5 1 5 0 107.729 -1.107 0.002 -0.001 0.115 H2 C4 #5 H3 5 1 5 0 108.151 -0.685 0.002 0.000 0.115 H3 C4 #5 H2 5 1 5 0 108.151 -0.685 0.002 0.000 0.115 C3 C5 #6 H4 22 1 5 0 112.388 2.008 -0.008 -0.011 0.267 H4 C5 #6 C3 5 1 22 0 112.388 2.008 0.001 0.000 0.055 C3 C5 #6 H5 22 1 5 0 109.359 -1.021 -0.008 0.006 0.267 H5 C5 #6 C3 5 1 22 0 109.359 -1.021 0.002 0.000 0.055 C3 C5 #6 H6 22 1 5 0 111.971 1.591 -0.008 -0.009 0.267 H6 C5 #6 C3 5 1 22 0 111.971 1.591 0.001 0.000 0.055 H4 C5 #6 H5 5 1 5 0 107.350 -1.486 0.001 0.000 0.115 H5 C5 #6 H4 5 1 5 0 107.350 -1.486 0.002 -0.001 0.115 H4 C5 #6 H6 5 1 5 0 108.162 -0.674 0.001 0.000 0.115 H6 C5 #6 H4 5 1 5 0 108.162 -0.674 0.001 0.000 0.115 H5 C5 #6 H6 5 1 5 0 107.385 -1.451 0.002 -0.001 0.115 H6 C5 #6 H5 5 1 5 0 107.385 -1.451 0.001 0.000 0.115 C1 C1C #13 C2C 3 3 22 1 102.379 -7.916 0.051 -0.304 0.300 C2C C1C #13 C1 22 3 3 1 102.379 -7.916 0.036 -0.215 0.300 C1 C1C #13 O1C 3 3 7 1 129.900 12.876 0.051 -0.153 -0.093 O1C C1C #13 C1 7 3 3 1 129.900 12.876 -0.013 -0.364 0.866 C2C C1C #13 O1C 22 3 7 0 127.721 5.870 0.036 0.159 0.300 O1C C1C #13 C2C 7 3 22 0 127.721 5.870 -0.013 -0.058 0.300 C2 C3C #14 C2C 22 22 22 4 91.151 -0.502 0.028 -0.011 0.300 C2C C3C #14 C2 22 22 22 4 91.151 -0.502 0.031 -0.012 0.300 C2 C3C #14 C5C 22 22 1 0 132.627 14.381 0.028 0.040 0.039 C5C C3C #14 C2 1 22 22 0 132.627 14.381 -0.008 -0.059 0.199 C3 C3C #14 C5C 22 22 1 0 120.240 1.994 -0.004 -0.001 0.039 C5C C3C #14 C3 1 22 22 0 120.240 1.994 -0.008 -0.008 0.199 C2C C3C #14 C5C 22 22 1 0 132.906 14.660 0.031 0.045 0.039 C5C C3C #14 C2C 1 22 22 0 132.906 14.660 -0.008 -0.060 0.199 C3 C2C #15 C1C 22 22 3 0 109.692 -9.560 0.028 -0.205 0.300 C1C C2C #15 C3 3 22 22 0 109.692 -9.560 0.036 -0.259 0.300 C3 C2C #15 C4C 22 22 1 0 121.077 2.831 0.028 0.008 0.039 C4C C2C #15 C3 1 22 22 0 121.077 2.831 0.010 0.014 0.199 C1C C2C #15 C3C 3 22 22 0 109.605 -9.647 0.036 -0.262 0.300 C3C C2C #15 C1C 22 22 3 0 109.605 -9.647 0.031 -0.226 0.300 C1C C2C #15 C4C 3 22 1 0 120.944 -0.480 0.036 -0.013 0.300 C4C C2C #15 C1C 1 22 3 0 120.944 -0.480 0.010 -0.004 0.300 C3C C2C #15 C4C 22 22 1 0 121.252 3.006 0.031 0.009 0.039 C4C C2C #15 C3C 1 22 22 0 121.252 3.006 0.010 0.015 0.199 C3C C5C #17 H4C 22 1 5 0 112.388 2.008 -0.008 -0.011 0.267 H4C C5C #17 C3C 5 1 22 0 112.388 2.008 0.001 0.000 0.055 C3C C5C #17 H5C 22 1 5 0 109.359 -1.021 -0.008 0.006 0.267 H5C C5C #17 C3C 5 1 22 0 109.359 -1.021 0.002 0.000 0.055 C3C C5C #17 H6C 22 1 5 0 111.971 1.591 -0.008 -0.009 0.267 H6C C5C #17 C3C 5 1 22 0 111.971 1.591 0.001 0.000 0.055 H4C C5C #17 H5C 5 1 5 0 107.350 -1.486 0.001 0.000 0.115 H5C C5C #17 H4C 5 1 5 0 107.350 -1.486 0.002 -0.001 0.115 H4C C5C #17 H6C 5 1 5 0 108.162 -0.674 0.001 0.000 0.115 H6C C5C #17 H4C 5 1 5 0 108.162 -0.674 0.001 0.000 0.115 H5C C5C #17 H6C 5 1 5 0 107.385 -1.451 0.002 -0.001 0.115 H6C C5C #17 H5C 5 1 5 0 107.385 -1.451 0.001 0.000 0.115 C2C C4C #18 H1C 22 1 5 0 112.627 2.247 0.010 0.015 0.267 H1C C4C #18 C2C 5 1 22 0 112.627 2.247 0.001 0.000 0.055 C2C C4C #18 H2C 22 1 5 0 110.188 -0.192 0.010 -0.001 0.267 H2C C4C #18 C2C 5 1 22 0 110.188 -0.192 0.002 0.000 0.055 C2C C4C #18 H3C 22 1 5 0 110.190 -0.190 0.010 -0.001 0.267 H3C C4C #18 C2C 5 1 22 0 110.190 -0.190 0.002 0.000 0.055 H1C C4C #18 H2C 5 1 5 0 107.809 -1.027 0.001 0.000 0.115 H2C C4C #18 H1C 5 1 5 0 107.809 -1.027 0.002 -0.001 0.115 H1C C4C #18 H3C 5 1 5 0 107.729 -1.107 0.001 0.000 0.115 H3C C4C #18 H1C 5 1 5 0 107.729 -1.107 0.002 -0.001 0.115 H2C C4C #18 H3C 5 1 5 0 108.151 -0.685 0.002 0.000 0.115 H3C C4C #18 H2C 5 1 5 0 108.151 -0.685 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -3.8602 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 C1C #13 7 3 22 3 0.000 0.000 0.130 O1 C1 C1C C2 #3 7 3 3 22 0.000 0.000 0.130 C2 C1 C1C O1 #1 22 3 3 7 0.000 0.000 0.130 C1 C1C C2C O1C #16 3 3 22 7 0.000 0.000 0.130 C1 C1C O1C C2C #15 3 3 7 22 0.000 0.000 0.130 C2C C1C O1C C1 #2 22 3 7 3 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 C2 #3 C3 7 3 22 22 0 148.708 0.321 0.000 0.400 0.400 O1 C1 #2 C2 #3 C4 7 3 22 1 0 -0.127 0.400 0.000 0.400 0.400 O1 C1 #2 C2 #3 C3C 7 3 22 22 0 -148.756 0.321 0.000 0.400 0.400 O1 C1 #2 C1C #13 C2C 7 3 3 22 1 -179.931 0.000 0.000 0.600 0.000 O1 C1 #2 C1C #13 O1C 7 3 3 7 1 0.085 -0.067 -0.260 1.084 0.193 C1 C2 #3 C3 #4 C5 3 22 22 1 0 -152.949 0.100 0.000 0.000 0.236 C1 C2 #3 C3 #4 C3C 3 22 22 22 0 101.617 0.185 0.000 0.000 0.236 C1 C2 #3 C3 #4 C2C 3 22 22 22 0 46.414 0.029 0.000 0.000 0.236 C1 C2 #3 C4 #5 H1 3 22 1 5 0 -179.111 0.000 0.000 0.000 0.236 C1 C2 #3 C4 #5 H2 3 22 1 5 0 60.472 0.000 0.000 0.000 0.236 C1 C2 #3 C4 #5 H3 3 22 1 5 0 -58.794 0.000 0.000 0.000 0.236 C1 C2 #3 C3C #14 C3 3 22 22 22 0 -101.464 0.185 0.000 0.000 0.236 C1 C2 #3 C3C #14 C2C 3 22 22 22 0 -46.406 0.029 0.000 0.000 0.236 C1 C2 #3 C3C #14 C5C 3 22 22 1 0 152.867 0.100 0.000 0.000 0.236 C1 C1C #13 C2C #15 C3 3 3 22 22 2 31.259 0.000 0.000 0.000 0.000 C1 C1C #13 C2C #15 C3C 3 3 22 22 2 -31.277 0.000 0.000 0.000 0.000 C1 C1C #13 C2C #15 C4C 3 3 22 1 2 179.888 0.000 0.000 0.000 0.000 C2 C1 #2 C1C #13 C2C 22 3 3 22 1 0.054 0.000 0.000 0.600 0.000 C2 C1 #2 C1C #13 O1C 22 3 3 7 1 -179.931 0.000 0.000 0.600 0.000 C2 C3 #4 C5 #6 H4 22 22 1 5 0 -129.763 0.221 0.000 0.000 0.236 C2 C3 #4 C5 #6 H5 22 22 1 5 0 111.120 0.223 0.000 0.000 0.236 C2 C3 #4 C5 #6 H6 22 22 1 5 0 -7.778 0.226 0.000 0.000 0.236 C2 C3 #4 C3C #14 C2C 22 22 22 22 0 -109.900 0.220 0.000 0.000 0.236 C2 C3 #4 C3C #14 C5C 22 22 22 1 0 124.913 0.232 0.000 0.000 0.236 C2 C3 #4 C2C #15 C1C 22 22 22 3 0 -46.406 0.029 0.000 0.000 0.236 C2 C3 #4 C2C #15 C3C 22 22 22 22 0 55.059 0.004 0.000 0.000 0.236 C2 C3 #4 C2C #15 C4C 22 22 22 1 0 165.014 0.034 0.000 0.000 0.236 C2 C3C #14 C3 #4 C5 22 22 22 1 0 -125.188 0.232 0.000 0.000 0.236 C2 C3C #14 C3 #4 C2C 22 22 22 22 0 109.900 0.220 0.000 0.000 0.236 C2 C3C #14 C2C #15 C3 22 22 22 22 0 -55.203 0.004 0.000 0.000 0.236 C2 C3C #14 C2C #15 C1C 22 22 22 3 0 46.414 0.029 0.000 0.000 0.236 C2 C3C #14 C2C #15 C4C 22 22 22 1 0 -164.864 0.035 0.000 0.000 0.236 C2 C3C #14 C5C #17 H4C 22 22 1 5 0 23.460 0.158 0.000 0.000 0.236 C2 C3C #14 C5C #17 H5C 22 22 1 5 0 -95.657 0.152 0.000 0.000 0.236 C2 C3C #14 C5C #17 H6C 22 22 1 5 0 145.445 0.146 0.000 0.000 0.236 C3 C2 #3 C1 #2 C1C 22 22 3 3 2 -31.277 0.000 0.000 0.000 0.000 C3 C2 #3 C4 #5 H1 22 22 1 5 0 35.658 0.084 0.000 0.000 0.236 C3 C2 #3 C4 #5 H2 22 22 1 5 0 -84.760 0.086 0.000 0.000 0.236 C3 C2 #3 C4 #5 H3 22 22 1 5 0 155.975 0.082 0.000 0.000 0.236 C3 C2 #3 C3C #14 C2C 22 22 22 22 0 55.059 0.004 0.000 0.000 0.236 C3 C2 #3 C3C #14 C5C 22 22 22 1 0 -105.669 0.204 0.000 0.000 0.236 C3 C3C #14 C2 #3 C4 22 22 22 1 0 109.955 0.220 0.000 0.000 0.236 C3 C3C #14 C2C #15 C1C 22 22 22 3 0 101.617 0.185 0.000 0.000 0.236 C3 C3C #14 C2C #15 C4C 22 22 22 1 0 -109.661 0.219 0.000 0.000 0.236 C3 C3C #14 C5C #17 H4C 22 22 1 5 0 -53.226 0.007 0.000 0.000 0.236 C3 C3C #14 C5C #17 H5C 22 22 1 5 0 -172.342 0.009 0.000 0.000 0.236 C3 C3C #14 C5C #17 H6C 22 22 1 5 0 68.760 0.012 0.000 0.000 0.236 C3 C2C #15 C1C #13 O1C 22 22 3 7 0 -148.756 0.321 0.000 0.400 0.400 C3 C2C #15 C3C #14 C5C 22 22 22 1 0 105.434 0.203 0.000 0.000 0.236 C3 C2C #15 C4C #18 H1C 22 22 1 5 0 -34.019 0.093 0.000 0.000 0.236 C3 C2C #15 C4C #18 H2C 22 22 1 5 0 -154.437 0.091 0.000 0.000 0.236 C3 C2C #15 C4C #18 H3C 22 22 1 5 0 86.298 0.095 0.000 0.000 0.236 C4 C2 #3 C1 #2 C1C 1 22 3 3 2 179.888 0.000 0.000 0.000 0.000 C4 C2 #3 C3 #4 C5 1 22 22 1 0 -4.227 0.233 0.000 0.000 0.236 C4 C2 #3 C3 #4 C3C 1 22 22 22 0 -109.661 0.219 0.000 0.000 0.236 C4 C2 #3 C3 #4 C2C 1 22 22 22 0 -164.864 0.035 0.000 0.000 0.236 C4 C2 #3 C3C #14 C2C 1 22 22 22 0 165.014 0.034 0.000 0.000 0.236 C4 C2 #3 C3C #14 C5C 1 22 22 1 0 4.287 0.233 0.000 0.000 0.236 C5 C3 #4 C2 #3 C3C 1 22 22 22 0 105.434 0.203 0.000 0.000 0.236 C5 C3 #4 C3C #14 C2C 1 22 22 22 0 124.913 0.232 0.000 0.000 0.236 C5 C3 #4 C3C #14 C5C 1 22 22 1 0 -0.275 0.236 0.000 0.000 0.236 C5 C3 #4 C2C #15 C1C 1 22 22 3 0 152.867 0.100 0.000 0.000 0.236 C5 C3 #4 C2C #15 C3C 1 22 22 22 0 -105.669 0.204 0.000 0.000 0.236 C5 C3 #4 C2C #15 C4C 1 22 22 1 0 4.287 0.233 0.000 0.000 0.236 H1 C4 #5 C2 #3 C3C 5 1 22 22 0 -34.019 0.093 0.000 0.000 0.236 H2 C4 #5 C2 #3 C3C 5 1 22 22 0 -154.437 0.091 0.000 0.000 0.236 H3 C4 #5 C2 #3 C3C 5 1 22 22 0 86.298 0.095 0.000 0.000 0.236 H4 C5 #6 C3 #4 C3C 5 1 22 22 0 -53.226 0.007 0.000 0.000 0.236 H4 C5 #6 C3 #4 C2C 5 1 22 22 0 23.460 0.158 0.000 0.000 0.236 H5 C5 #6 C3 #4 C3C 5 1 22 22 0 -172.342 0.009 0.000 0.000 0.236 H5 C5 #6 C3 #4 C2C 5 1 22 22 0 -95.657 0.152 0.000 0.000 0.236 H6 C5 #6 C3 #4 C3C 5 1 22 22 0 68.760 0.012 0.000 0.000 0.236 H6 C5 #6 C3 #4 C2C 5 1 22 22 0 145.445 0.146 0.000 0.000 0.236 C1C C1 #2 C2 #3 C3C 3 3 22 22 2 31.259 0.000 0.000 0.000 0.000 C1C C2C #15 C3 #4 C3C 3 22 22 22 0 -101.464 0.185 0.000 0.000 0.236 C1C C2C #15 C3C #14 C5C 3 22 22 1 0 -152.949 0.100 0.000 0.000 0.236 C1C C2C #15 C4C #18 H1C 3 22 1 5 0 -179.111 0.000 0.000 0.000 0.236 C1C C2C #15 C4C #18 H2C 3 22 1 5 0 60.472 0.000 0.000 0.000 0.236 C1C C2C #15 C4C #18 H3C 3 22 1 5 0 -58.794 0.000 0.000 0.000 0.236 C3C C2 #3 C3 #4 C2C 22 22 22 22 0 -55.203 0.004 0.000 0.000 0.236 C3C C3 #4 C2C #15 C4C 22 22 22 1 0 109.955 0.220 0.000 0.000 0.236 C3C C2C #15 C1C #13 O1C 22 22 3 7 0 148.708 0.321 0.000 0.400 0.400 C3C C2C #15 C4C #18 H1C 22 22 1 5 0 35.658 0.084 0.000 0.000 0.236 C3C C2C #15 C4C #18 H2C 22 22 1 5 0 -84.760 0.086 0.000 0.000 0.236 C3C C2C #15 C4C #18 H3C 22 22 1 5 0 155.975 0.082 0.000 0.000 0.236 C2C C3 #4 C3C #14 C5C 22 22 22 1 0 -125.188 0.232 0.000 0.000 0.236 C2C C3C #14 C5C #17 H4C 22 22 1 5 0 -129.763 0.221 0.000 0.000 0.236 C2C C3C #14 C5C #17 H5C 22 22 1 5 0 111.120 0.223 0.000 0.000 0.236 C2C C3C #14 C5C #17 H6C 22 22 1 5 0 -7.778 0.226 0.000 0.000 0.236 O1C C1C #13 C2C #15 C4C 7 3 22 1 0 -0.127 0.400 0.000 0.400 0.400 C5C C3C #14 C2C #15 C4C 1 22 22 1 0 -4.227 0.233 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 11.0295 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 48.892 4.405 21.912 -17.506 41.113 3.373 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 O1 #1 3.596 -0.059 0.122 -0.181 3.699 3.776 0.066 C4 #5 O1 #1 3.025 0.336 0.870 -0.534 -4.386 3.747 0.067 C5 #6 C1 #2 3.887 -0.067 0.086 -0.153 3.426 3.961 0.068 C5 #6 C4 #5 3.314 0.140 0.556 -0.416 0.668 3.938 0.068 H1 #7 C1 #2 3.533 -0.027 0.039 -0.066 0.000 3.633 0.027 H1 #7 C3 #4 2.812 0.276 0.564 -0.289 0.000 3.633 0.027 H1 #7 C5 #6 3.034 0.055 0.226 -0.170 0.000 3.599 0.028 H2 #8 O1 #1 3.046 -0.026 0.092 -0.117 0.000 3.280 0.036 H2 #8 C1 #2 2.896 0.174 0.413 -0.239 0.000 3.633 0.027 H2 #8 C3 #4 3.101 0.038 0.192 -0.154 0.000 3.633 0.027 H2 #8 C5 #6 3.641 -0.028 0.024 -0.052 0.000 3.599 0.028 H3 #9 O1 #1 3.027 -0.023 0.099 -0.122 0.000 3.280 0.036 H3 #9 C1 #2 2.884 0.186 0.431 -0.245 0.000 3.633 0.027 H3 #9 C3 #4 3.509 -0.026 0.043 -0.069 0.000 3.633 0.027 H4 #10 C2 #3 3.511 -0.026 0.042 -0.069 0.000 3.633 0.027 H5 #11 C2 #3 3.382 -0.020 0.068 -0.088 0.000 3.633 0.027 H6 #12 C2 #3 2.930 0.141 0.363 -0.222 0.000 3.633 0.027 H6 #12 C4 #5 2.967 0.094 0.291 -0.197 0.000 3.599 0.028 H6 #12 H1 #7 2.386 0.119 0.298 -0.179 0.000 2.970 0.022 C1C #13 C4 #5 3.808 -0.064 0.112 -0.175 3.496 3.961 0.068 C1C #13 C5 #6 3.884 -0.067 0.087 -0.154 3.428 3.961 0.068 C3C #14 O1 #1 3.595 -0.059 0.122 -0.181 3.700 3.776 0.066 C3C #14 H1 #7 2.800 0.295 0.592 -0.297 0.000 3.633 0.027 C3C #14 H2 #8 3.501 -0.026 0.044 -0.070 0.000 3.633 0.027 C3C #14 H3 #9 3.108 0.035 0.187 -0.152 0.000 3.633 0.027 C3C #14 H4 #10 2.848 0.227 0.493 -0.266 0.000 3.633 0.027 C3C #14 H5 #11 3.476 -0.025 0.048 -0.073 0.000 3.633 0.027 C3C #14 H6 #12 2.949 0.126 0.339 -0.213 0.000 3.633 0.027 C2C #15 O1 #1 3.562 -0.055 0.137 -0.192 3.734 3.776 0.066 C2C #15 C4 #5 3.629 -0.037 0.203 -0.240 -0.611 3.961 0.068 C2C #15 H4 #10 2.959 0.118 0.326 -0.208 0.000 3.633 0.027 C2C #15 H5 #11 3.286 -0.009 0.096 -0.106 0.000 3.633 0.027 C2C #15 H6 #12 3.561 -0.027 0.035 -0.063 0.000 3.633 0.027 O1C #16 O1 #1 3.091 0.009 0.347 -0.338 25.761 3.493 0.076 O1C #16 C2 #3 3.562 -0.055 0.137 -0.192 3.734 3.776 0.066 O1C #16 C3 #4 3.595 -0.059 0.122 -0.181 3.700 3.776 0.066 O1C #16 C3C #14 3.596 -0.059 0.122 -0.181 3.699 3.776 0.066 C5C #17 C1 #2 3.884 -0.067 0.087 -0.154 3.428 3.961 0.068 C5C #17 C4 #5 3.302 0.153 0.579 -0.426 0.670 3.938 0.068 C5C #17 C5 #6 2.979 0.941 1.767 -0.826 0.742 3.938 0.068 C5C #17 H1 #7 3.005 0.071 0.252 -0.181 0.000 3.599 0.028 C5C #17 H3 #9 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028 C5C #17 H4 #10 2.866 0.180 0.426 -0.246 0.000 3.599 0.028 C5C #17 H6 #12 3.065 0.041 0.201 -0.160 0.000 3.599 0.028 C5C #17 C1C #13 3.887 -0.067 0.086 -0.153 3.426 3.961 0.068 C4C #18 C1 #2 3.808 -0.064 0.112 -0.175 3.496 3.961 0.068 C4C #18 C2 #3 3.629 -0.037 0.203 -0.240 -0.611 3.961 0.068 C4C #18 C5 #6 3.302 0.153 0.579 -0.426 0.670 3.938 0.068 C4C #18 H4 #10 3.031 0.057 0.229 -0.172 0.000 3.599 0.028 C4C #18 H5 #11 3.734 -0.027 0.017 -0.044 0.000 3.599 0.028 C4C #18 O1C #16 3.025 0.336 0.870 -0.534 -4.386 3.747 0.067 C4C #18 C5C #17 3.314 0.140 0.556 -0.416 0.668 3.938 0.068 H4C #19 C2 #3 2.959 0.118 0.326 -0.208 0.000 3.633 0.027 H4C #19 C3 #4 2.848 0.227 0.493 -0.266 0.000 3.633 0.027 H4C #19 C4 #5 3.031 0.057 0.229 -0.172 0.000 3.599 0.028 H4C #19 C5 #6 2.866 0.180 0.426 -0.246 0.000 3.599 0.028 H4C #19 H1 #7 2.397 0.110 0.283 -0.173 0.000 2.970 0.022 H4C #19 H4 #10 2.862 -0.020 0.035 -0.055 0.000 2.970 0.022 H4C #19 H6 #12 2.560 0.021 0.134 -0.113 0.000 2.970 0.022 H4C #19 C2C #15 3.511 -0.026 0.042 -0.069 0.000 3.633 0.027 H5C #20 C2 #3 3.286 -0.009 0.096 -0.106 0.000 3.633 0.027 H5C #20 C3 #4 3.476 -0.025 0.048 -0.073 0.000 3.633 0.027 H5C #20 C4 #5 3.734 -0.027 0.017 -0.044 0.000 3.599 0.028 H5C #20 C2C #15 3.382 -0.020 0.068 -0.088 0.000 3.633 0.027 H6C #21 C2 #3 3.561 -0.027 0.035 -0.063 0.000 3.633 0.027 H6C #21 C3 #4 2.949 0.126 0.339 -0.213 0.000 3.633 0.027 H6C #21 C5 #6 3.065 0.041 0.201 -0.160 0.000 3.599 0.028 H6C #21 H4 #10 2.560 0.021 0.134 -0.113 0.000 2.970 0.022 H6C #21 C2C #15 2.930 0.141 0.363 -0.222 0.000 3.633 0.027 H6C #21 C4C #18 2.967 0.094 0.291 -0.197 0.000 3.599 0.028 H1C #22 C3 #4 2.800 0.295 0.592 -0.297 0.000 3.633 0.027 H1C #22 C5 #6 3.005 0.071 0.252 -0.181 0.000 3.599 0.028 H1C #22 H4 #10 2.397 0.110 0.283 -0.173 0.000 2.970 0.022 H1C #22 C1C #13 3.533 -0.027 0.039 -0.066 0.000 3.633 0.027 H1C #22 C3C #14 2.812 0.276 0.564 -0.289 0.000 3.633 0.027 H1C #22 C5C #17 3.034 0.055 0.226 -0.170 0.000 3.599 0.028 H1C #22 H6C #21 2.386 0.119 0.298 -0.179 0.000 2.970 0.022 H2C #23 C3 #4 3.501 -0.026 0.044 -0.070 0.000 3.633 0.027 H2C #23 C1C #13 2.896 0.174 0.413 -0.239 0.000 3.633 0.027 H2C #23 C3C #14 3.101 0.038 0.192 -0.154 0.000 3.633 0.027 H2C #23 O1C #16 3.046 -0.026 0.092 -0.117 0.000 3.280 0.036 H2C #23 C5C #17 3.641 -0.028 0.024 -0.052 0.000 3.599 0.028 H3C #24 C3 #4 3.108 0.035 0.187 -0.152 0.000 3.633 0.027 H3C #24 C5 #6 3.650 -0.028 0.023 -0.051 0.000 3.599 0.028 H3C #24 C1C #13 2.884 0.186 0.431 -0.245 0.000 3.633 0.027 H3C #24 C3C #14 3.509 -0.026 0.043 -0.069 0.000 3.633 0.027 H3C #24 O1C #16 3.027 -0.023 0.099 -0.122 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-(BETA-METHYLHYDRAZINO)PYRIDO(2,3-D)PYRIMIDINE 981051421 New Structure Name/Conformational Index: VABLIT RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C1 #2 CB C2 #3 CB C3 #4 CB C4 #5 CB C5 #6 CB N2 #7 NPYD C6 #8 CB N3 #9 NPYD C7 #10 CB N4 #11 NC=N N5 #12 NR C8 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HNCN H6 #19 HNR H7 #20 HC H8 #21 HC H9 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C1 #2 37 C2 #3 37 C3 #4 37 C4 #5 37 C5 #6 37 N2 #7 38 C6 #8 37 N3 #9 38 C7 #10 37 N4 #11 40 N5 #12 8 C8 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 28 H6 #19 23 H7 #20 5 H8 #21 5 H9 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 N2 #7 0.000 C6 #8 0.000 N3 #9 0.000 C7 #10 0.000 N4 #11 0.000 N5 #12 0.000 C8 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C1 #2 0.160 C2 #3 -0.150 C3 #4 -0.150 C4 #5 0.000 C5 #6 0.620 N2 #7 -0.620 C6 #8 0.470 N3 #9 -0.620 C7 #10 0.410 N4 #11 -0.511 N5 #12 -0.619 C8 #13 0.270 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.400 H6 #19 0.360 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 13.61556 Bond Stretching 2.35619 Angle Bending 6.37313 Out-of-Plane Bending -0.72138 Stretch-Bend -0.00713 Bond Torsion Rotatable Bonds 4.81437 Ring Bonds 0.06858 Total Torsion 4.88296 Nonbonded vdW Repulsion 54.38133 vdW Attraction -23.80041 Net vdW 30.58092 Electrostatic -29.84911 RMS gradient = 3.38E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 38 37 0 1.351 1.333 0.018 0.127 5.737 N1 #1 C5 #6 38 37 0 1.335 1.333 0.002 0.002 5.737 C1 #2 C2 #3 37 37 0 1.377 1.374 0.003 0.004 5.573 C1 #2 H1 #14 37 5 0 1.087 1.084 0.003 0.003 5.306 C2 #3 C3 #4 37 37 0 1.385 1.374 0.011 0.051 5.573 C2 #3 H2 #15 37 5 0 1.084 1.084 0.000 0.000 5.306 C3 #4 C4 #5 37 37 0 1.416 1.374 0.042 0.659 5.573 C3 #4 H3 #16 37 5 0 1.087 1.084 0.003 0.003 5.306 C4 #5 C5 #6 37 37 0 1.397 1.374 0.023 0.198 5.573 C4 #5 C7 #10 37 37 0 1.404 1.374 0.030 0.341 5.573 C5 #6 N2 #7 37 38 0 1.325 1.333 -0.008 0.029 5.737 N2 #7 C6 #8 38 37 0 1.333 1.333 0.000 0.000 5.737 C6 #8 N3 #9 37 38 0 1.333 1.333 0.000 0.000 5.737 C6 #8 H4 #17 37 5 0 1.085 1.084 0.001 0.000 5.306 N3 #9 C7 #10 38 37 0 1.348 1.333 0.015 0.085 5.737 C7 #10 N4 #11 37 40 0 1.431 1.398 0.033 0.447 6.168 N4 #11 N5 #12 40 8 0 1.425 1.390 0.035 0.302 3.710 N4 #11 H5 #18 40 28 0 1.022 1.018 0.004 0.008 6.576 N5 #12 C8 #13 8 1 0 1.461 1.451 0.010 0.034 5.084 N5 #12 H6 #19 8 23 0 1.030 1.019 0.011 0.060 6.490 C8 #13 H7 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #13 H8 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #13 H9 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.3562 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C5 37 38 37 0 119.551 115.406 4.145 0.397 1.085 N1 C1 #2 C2 38 37 37 0 123.757 126.139 -2.382 0.075 0.596 N1 C1 #2 H1 38 37 5 0 115.025 115.588 -0.563 0.005 0.693 C2 C1 #2 H1 37 37 5 0 121.217 120.571 0.646 0.005 0.563 C1 C2 #3 C3 37 37 37 0 117.227 119.977 -2.750 0.113 0.669 C1 C2 #3 H2 37 37 5 0 121.137 120.571 0.566 0.004 0.563 C3 C2 #3 H2 37 37 5 0 121.636 120.571 1.065 0.014 0.563 C2 C3 #4 C4 37 37 37 0 119.879 119.977 -0.098 0.000 0.669 C2 C3 #4 H3 37 37 5 0 119.132 120.571 -1.439 0.026 0.563 C4 C3 #4 H3 37 37 5 0 120.983 120.571 0.412 0.002 0.563 C3 C4 #5 C5 37 37 37 0 118.573 119.977 -1.404 0.029 0.669 C3 C4 #5 C7 37 37 37 0 125.634 119.977 5.657 0.451 0.669 C5 C4 #5 C7 37 37 37 0 115.792 119.977 -4.185 0.264 0.669 N1 C5 #6 C4 38 37 37 0 121.006 126.139 -5.133 0.357 0.596 N1 C5 #6 N2 38 37 38 0 116.902 128.938 -12.036 2.496 0.725 C4 C5 #6 N2 37 37 38 0 122.092 126.139 -4.047 0.220 0.596 C5 N2 #7 C6 37 38 37 0 117.527 115.406 2.121 0.105 1.085 N2 C6 #8 N3 38 37 38 0 126.238 128.938 -2.700 0.118 0.725 N2 C6 #8 H4 38 37 5 0 116.766 115.588 1.178 0.021 0.693 N3 C6 #8 H4 38 37 5 0 116.995 115.588 1.407 0.030 0.693 C6 N3 #9 C7 37 38 37 0 115.988 115.406 0.582 0.008 1.085 C4 C7 #10 N3 37 37 38 0 122.322 126.139 -3.817 0.195 0.596 C4 C7 #10 N4 37 37 40 0 119.611 121.633 -2.022 0.095 1.045 N3 C7 #10 N4 38 37 40 0 118.026 123.755 -5.729 0.766 1.024 C7 N4 #11 N5 37 40 8 0 116.244 112.920 3.324 0.288 1.216 C7 N4 #11 H5 37 40 28 0 108.494 110.288 -1.794 0.047 0.662 N5 N4 #11 H5 8 40 28 0 111.995 111.915 0.080 0.000 0.764 N4 N5 #12 C8 40 8 1 0 107.914 105.609 2.305 0.156 1.363 N4 N5 #12 H6 40 8 23 0 108.237 108.120 0.117 0.000 0.819 C8 N5 #12 H6 1 8 23 0 108.114 109.062 -0.948 0.015 0.763 N5 C8 #13 H7 8 1 5 0 111.060 110.297 0.763 0.008 0.653 N5 C8 #13 H8 8 1 5 0 109.401 110.297 -0.896 0.012 0.653 N5 C8 #13 H9 8 1 5 0 111.605 110.297 1.308 0.024 0.653 H7 C8 #13 H8 5 1 5 0 107.638 108.836 -1.198 0.016 0.516 H7 C8 #13 H9 5 1 5 0 109.026 108.836 0.190 0.000 0.516 H8 C8 #13 H9 5 1 5 0 107.980 108.836 -0.856 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 6.3731 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C5 37 38 37 0 119.551 4.145 0.018 -0.064 -0.342 C5 N1 #1 C1 37 38 37 0 119.551 4.145 0.002 -0.008 -0.342 N1 C1 #2 C2 38 37 37 0 123.757 -2.382 0.018 0.050 -0.466 C2 C1 #2 N1 37 37 38 0 123.757 -2.382 0.003 0.008 -0.424 N1 C1 #2 H1 38 37 5 0 115.025 -0.563 0.018 -0.010 0.389 H1 C1 #2 N1 5 37 38 0 115.025 -0.563 0.003 -0.001 0.267 C2 C1 #2 H1 37 37 5 0 121.217 0.646 0.003 0.001 0.250 H1 C1 #2 C2 5 37 37 0 121.217 0.646 0.003 0.001 0.279 C1 C2 #3 C3 37 37 37 0 117.227 -2.750 0.003 0.009 -0.411 C3 C2 #3 C1 37 37 37 0 117.227 -2.750 0.011 0.032 -0.411 C1 C2 #3 H2 37 37 5 0 121.137 0.566 0.003 0.001 0.250 H2 C2 #3 C1 5 37 37 0 121.137 0.566 0.000 0.000 0.279 C3 C2 #3 H2 37 37 5 0 121.636 1.065 0.011 0.008 0.250 H2 C2 #3 C3 5 37 37 0 121.636 1.065 0.000 0.000 0.279 C2 C3 #4 C4 37 37 37 0 119.879 -0.098 0.011 0.001 -0.411 C4 C3 #4 C2 37 37 37 0 119.879 -0.098 0.042 0.004 -0.411 C2 C3 #4 H3 37 37 5 0 119.132 -1.439 0.011 -0.010 0.250 H3 C3 #4 C2 5 37 37 0 119.132 -1.439 0.003 -0.003 0.279 C4 C3 #4 H3 37 37 5 0 120.983 0.412 0.042 0.011 0.250 H3 C3 #4 C4 5 37 37 0 120.983 0.412 0.003 0.001 0.279 C3 C4 #5 C5 37 37 37 0 118.573 -1.404 0.042 0.061 -0.411 C5 C4 #5 C3 37 37 37 0 118.573 -1.404 0.023 0.033 -0.411 C3 C4 #5 C7 37 37 37 0 125.634 5.657 0.042 -0.247 -0.411 C7 C4 #5 C3 37 37 37 0 125.634 5.657 0.030 -0.175 -0.411 C5 C4 #5 C7 37 37 37 0 115.792 -4.185 0.023 0.098 -0.411 C7 C4 #5 C5 37 37 37 0 115.792 -4.185 0.030 0.130 -0.411 N1 C5 #6 C4 38 37 37 0 121.006 -5.133 0.002 0.013 -0.466 C4 C5 #6 N1 37 37 38 0 121.006 -5.133 0.023 0.124 -0.424 N1 C5 #6 N2 38 37 38 0 116.902 -12.036 0.002 0.034 -0.516 N2 C5 #6 N1 38 37 38 0 116.902 -12.036 -0.008 -0.130 -0.516 C4 C5 #6 N2 37 37 38 0 122.092 -4.047 0.023 0.098 -0.424 N2 C5 #6 C4 38 37 37 0 122.092 -4.047 -0.008 -0.040 -0.466 C5 N2 #7 C6 37 38 37 0 117.527 2.121 -0.008 0.015 -0.342 C6 N2 #7 C5 37 38 37 0 117.527 2.121 0.000 0.000 -0.342 N2 C6 #8 N3 38 37 38 0 126.238 -2.700 0.000 0.000 -0.516 N3 C6 #8 N2 38 37 38 0 126.238 -2.700 0.000 0.001 -0.516 N2 C6 #8 H4 38 37 5 0 116.766 1.178 0.000 0.000 0.389 H4 C6 #8 N2 5 37 38 0 116.766 1.178 0.001 0.001 0.267 N3 C6 #8 H4 38 37 5 0 116.995 1.407 0.000 0.000 0.389 H4 C6 #8 N3 5 37 38 0 116.995 1.407 0.001 0.001 0.267 C6 N3 #9 C7 37 38 37 0 115.988 0.582 0.000 0.000 -0.342 C7 N3 #9 C6 37 38 37 0 115.988 0.582 0.015 -0.007 -0.342 C4 C7 #10 N3 37 37 38 0 122.322 -3.817 0.030 0.122 -0.424 N3 C7 #10 C4 38 37 37 0 122.322 -3.817 0.015 0.065 -0.466 C4 C7 #10 N4 37 37 40 0 119.611 -2.022 0.030 -0.065 0.429 N4 C7 #10 C4 40 37 37 0 119.611 -2.022 0.033 -0.150 0.901 N3 C7 #10 N4 38 37 40 0 118.026 -5.729 0.015 -0.063 0.300 N4 C7 #10 N3 40 37 38 0 118.026 -5.729 0.033 -0.141 0.300 C7 N4 #11 N5 37 40 8 0 116.244 3.324 0.033 0.082 0.300 N5 N4 #11 C7 8 40 37 0 116.244 3.324 0.035 0.087 0.300 C7 N4 #11 H5 37 40 28 0 108.494 -1.794 0.033 -0.062 0.423 H5 N4 #11 C7 28 40 37 0 108.494 -1.794 0.004 -0.003 0.186 N5 N4 #11 H5 8 40 28 0 111.995 0.080 0.035 0.002 0.300 H5 N4 #11 N5 28 40 8 0 111.995 0.080 0.004 0.000 0.100 N4 N5 #12 C8 40 8 1 0 107.914 2.305 0.035 0.061 0.300 C8 N5 #12 N4 1 8 40 0 107.914 2.305 0.010 0.017 0.300 N4 N5 #12 H6 40 8 23 0 108.237 0.117 0.035 0.003 0.300 H6 N5 #12 N4 23 8 40 0 108.237 0.117 0.011 0.000 0.100 C8 N5 #12 H6 1 8 23 0 108.114 -0.948 0.010 -0.007 0.309 H6 N5 #12 C8 23 8 1 0 108.114 -0.948 0.011 -0.004 0.135 N5 C8 #13 H7 8 1 5 0 111.060 0.763 0.010 0.007 0.358 H7 C8 #13 N5 5 1 8 0 111.060 0.763 0.002 0.000 0.027 N5 C8 #13 H8 8 1 5 0 109.401 -0.896 0.010 -0.008 0.358 H8 C8 #13 N5 5 1 8 0 109.401 -0.896 0.001 0.000 0.027 N5 C8 #13 H9 8 1 5 0 111.605 1.308 0.010 0.011 0.358 H9 C8 #13 N5 5 1 8 0 111.605 1.308 0.002 0.000 0.027 H7 C8 #13 H8 5 1 5 0 107.638 -1.198 0.002 -0.001 0.115 H8 C8 #13 H7 5 1 5 0 107.638 -1.198 0.001 0.000 0.115 H7 C8 #13 H9 5 1 5 0 109.026 0.190 0.002 0.000 0.115 H9 C8 #13 H7 5 1 5 0 109.026 0.190 0.002 0.000 0.115 H8 C8 #13 H9 5 1 5 0 107.980 -0.856 0.001 0.000 0.115 H9 C8 #13 H8 5 1 5 0 107.980 -0.856 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0071 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 H1 #14 38 37 37 5 0.234 0.000 0.046 N1 C1 H1 C2 #3 38 37 5 37 -0.215 0.000 0.046 C2 C1 H1 N1 #1 37 37 5 38 0.228 0.000 0.046 C1 C2 C3 H2 #15 37 37 37 5 0.235 0.000 0.015 C1 C2 H2 C3 #4 37 37 5 37 -0.244 0.000 0.015 C3 C2 H2 C1 #2 37 37 5 37 0.245 0.000 0.015 C2 C3 C4 H3 #16 37 37 37 5 0.793 0.000 0.015 C2 C3 H3 C4 #5 37 37 5 37 -0.788 0.000 0.015 C4 C3 H3 C2 #3 37 37 5 37 0.802 0.000 0.015 C3 C4 C5 C7 #10 37 37 37 37 0.378 0.000 0.035 C3 C4 C7 C5 #6 37 37 37 37 -0.408 0.000 0.035 C5 C4 C7 C3 #4 37 37 37 37 0.369 0.000 0.035 N1 C5 C4 N2 #7 38 37 37 38 -0.146 0.000 0.035 N1 C5 N2 C4 #5 38 37 38 37 0.141 0.000 0.035 C4 C5 N2 N1 #1 37 37 38 38 -0.148 0.000 0.035 N2 C6 N3 H4 #17 38 37 38 5 0.079 0.000 0.084 N2 C6 H4 N3 #9 38 37 5 38 -0.071 0.000 0.084 N3 C6 H4 N2 #7 38 37 5 38 0.072 0.000 0.084 C4 C7 N3 N4 #11 37 37 38 40 2.077 0.003 0.035 C4 C7 N4 N3 #9 37 37 40 38 -2.019 0.003 0.035 N3 C7 N4 C4 #5 38 37 40 37 1.989 0.003 0.035 C7 N4 N5 H5 #18 37 40 8 28 -49.020 -0.263 -0.005 C7 N4 H5 N5 #12 37 40 28 8 45.561 -0.228 -0.005 N5 N4 H5 C7 #10 8 40 28 37 -46.909 -0.241 -0.005 N4 N5 C8 H6 #19 40 8 1 23 -57.986 0.000 0.000 N4 N5 H6 C8 #13 40 8 23 1 58.155 0.000 0.000 C8 N5 H6 N4 #11 1 8 23 40 -58.090 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.7214 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #3 C3 38 37 37 37 0 0.303 0.000 0.000 7.000 0.000 N1 C1 #2 C2 #3 H2 38 37 37 5 0 -179.423 0.001 0.000 7.000 0.000 N1 C5 #6 C4 #5 C3 38 37 37 37 0 1.056 0.002 0.000 7.000 0.000 N1 C5 #6 C4 #5 C7 38 37 37 37 0 -179.364 0.001 0.000 7.000 0.000 N1 C5 #6 N2 #7 C6 38 37 38 37 0 -179.176 0.001 0.000 7.000 0.000 C1 N1 #1 C5 #6 C4 37 38 37 37 0 -0.657 0.001 0.000 7.000 0.000 C1 N1 #1 C5 #6 N2 37 38 37 38 0 179.179 0.001 0.000 7.000 0.000 C1 C2 #3 C3 #4 C4 37 37 37 37 0 0.123 0.000 0.000 7.000 0.000 C1 C2 #3 C3 #4 H3 37 37 37 5 0 -178.969 0.002 0.000 7.000 0.000 C2 C1 #2 N1 #1 C5 37 37 38 37 0 -0.042 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #5 C5 37 37 37 37 0 -0.776 0.001 0.000 7.000 0.000 C2 C3 #4 C4 #5 C7 37 37 37 37 0 179.689 0.000 0.000 7.000 0.000 C3 C2 #3 C1 #2 H1 37 37 37 5 0 -179.971 0.000 0.000 7.000 0.000 C3 C4 #5 C5 #6 N2 37 37 37 38 0 -178.771 0.003 0.000 7.000 0.000 C3 C4 #5 C7 #10 N3 37 37 37 38 0 177.294 0.016 0.000 7.000 0.000 C3 C4 #5 C7 #10 N4 37 37 37 40 0 -0.316 0.000 0.000 7.000 0.000 C4 C3 #4 C2 #3 H2 37 37 37 5 0 179.847 0.000 0.000 7.000 0.000 C4 C5 #6 N2 #7 C6 37 37 38 37 0 0.658 0.001 0.000 7.000 0.000 C4 C7 #10 N3 #9 C6 37 37 38 37 0 2.089 0.009 0.000 7.000 0.000 C4 C7 #10 N4 #11 N5 37 37 40 8 0 -178.894 0.001 0.000 4.000 0.000 C4 C7 #10 N4 #11 H5 37 37 40 28 0 -51.649 2.353 0.715 2.628 3.355 C5 N1 #1 C1 #2 H1 37 38 37 5 0 -179.783 0.000 0.000 7.000 0.000 C5 C4 #5 C3 #4 H3 37 37 37 5 0 178.299 0.006 0.000 7.000 0.000 C5 C4 #5 C7 #10 N3 37 37 37 38 0 -2.252 0.011 0.000 7.000 0.000 C5 C4 #5 C7 #10 N4 37 37 37 40 0 -179.863 0.000 0.000 7.000 0.000 C5 N2 #7 C6 #8 N3 37 38 37 38 0 -0.883 0.002 0.000 7.000 0.000 C5 N2 #7 C6 #8 H4 37 38 37 5 0 179.206 0.001 0.000 7.000 0.000 N2 C5 #6 C4 #5 C7 38 37 37 37 0 0.809 0.001 0.000 7.000 0.000 N2 C6 #8 N3 #9 C7 38 37 38 37 0 -0.481 0.000 0.000 7.000 0.000 C6 N3 #9 C7 #10 N4 37 38 37 40 0 179.736 0.000 0.000 7.000 0.000 N3 C7 #10 N4 #11 N5 38 37 40 8 0 3.394 0.014 0.000 4.000 0.000 N3 C7 #10 N4 #11 H5 38 37 40 28 0 130.639 2.303 0.000 4.000 0.000 C7 C4 #5 C3 #4 H3 37 37 37 5 0 -1.236 0.003 0.000 7.000 0.000 C7 N3 #9 C6 #8 H4 37 38 37 5 0 179.430 0.001 0.000 7.000 0.000 C7 N4 #11 N5 #12 C8 37 40 8 1 0 -118.870 0.375 0.000 0.000 0.375 C7 N4 #11 N5 #12 H6 37 40 8 23 0 -2.092 0.374 0.000 0.000 0.375 N4 N5 #12 C8 #13 H7 40 8 1 5 0 -62.041 -0.233 0.000 -0.300 0.500 N4 N5 #12 C8 #13 H8 40 8 1 5 0 179.284 0.000 0.000 -0.300 0.500 N4 N5 #12 C8 #13 H9 40 8 1 5 0 59.846 -0.224 0.000 -0.300 0.500 C8 N5 #12 N4 #11 H5 1 8 40 28 0 115.638 0.370 0.000 0.000 0.375 H1 C1 #2 C2 #3 H2 5 37 37 5 0 0.304 0.000 0.000 7.000 0.000 H2 C2 #3 C3 #4 H3 5 37 37 5 0 0.756 0.001 0.000 7.000 0.000 H5 N4 #11 N5 #12 H6 28 40 8 23 0 -127.584 0.360 0.000 0.000 0.375 H6 N5 #12 C8 #13 H7 23 8 1 5 0 -178.899 0.000 -0.152 -0.440 0.357 H6 N5 #12 C8 #13 H8 23 8 1 5 0 62.426 -0.455 -0.152 -0.440 0.357 H6 N5 #12 C8 #13 H9 23 8 1 5 0 -57.012 -0.425 -0.152 -0.440 0.357 TOTAL TORSION STRAIN ENERGY = 4.8830 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 5.546 30.581 54.381 -23.800 -29.849 4.814 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 N1 #1 2.764 2.623 4.034 -1.410 8.232 3.995 0.065 C4 #5 C1 #2 2.721 5.098 7.291 -2.193 0.000 4.193 0.068 C5 #6 C2 #3 2.775 4.246 6.185 -1.939 -8.200 4.193 0.068 N2 #7 C1 #2 3.509 0.021 0.325 -0.304 -6.941 3.995 0.065 N2 #7 C2 #3 4.098 -0.064 0.047 -0.111 7.445 3.995 0.065 N2 #7 C3 #4 3.649 -0.033 0.203 -0.236 6.262 3.995 0.065 C6 #8 N1 #1 3.479 0.039 0.360 -0.322 -20.563 3.995 0.065 C6 #8 C1 #2 4.593 -0.054 0.021 -0.075 5.379 4.193 0.068 C6 #8 C3 #4 4.097 -0.067 0.091 -0.158 -5.645 4.193 0.068 C6 #8 C4 #5 2.683 5.796 8.194 -2.398 0.000 4.193 0.068 N3 #9 N1 #1 4.069 -0.059 0.024 -0.082 30.987 3.735 0.072 N3 #9 C3 #4 3.734 -0.050 0.153 -0.203 6.121 3.995 0.065 N3 #9 C5 #6 2.735 2.922 4.428 -1.506 -34.373 3.995 0.065 C7 #10 N1 #1 3.615 -0.023 0.228 -0.251 -17.275 3.995 0.065 C7 #10 C1 #2 4.120 -0.067 0.085 -0.152 5.223 4.193 0.068 C7 #10 C2 #3 3.747 -0.007 0.275 -0.282 -4.034 4.193 0.068 C7 #10 N2 #7 2.715 3.150 4.729 -1.579 -22.896 3.995 0.065 N4 #11 C2 #3 4.321 -0.060 0.030 -0.090 5.824 4.055 0.068 N4 #11 C3 #4 2.938 1.629 2.721 -1.092 6.390 4.055 0.068 N4 #11 C5 #6 3.694 -0.031 0.218 -0.249 -21.073 4.055 0.068 N4 #11 N2 #7 4.146 -0.059 0.024 -0.083 25.075 3.816 0.072 N4 #11 C6 #8 3.583 0.011 0.315 -0.304 -16.464 4.055 0.068 N5 #12 C3 #4 4.358 -0.062 0.033 -0.095 6.994 4.115 0.069 N5 #12 C4 #5 3.719 -0.023 0.245 -0.268 0.000 4.115 0.069 N5 #12 C6 #8 4.029 -0.068 0.090 -0.159 -23.682 4.115 0.069 N5 #12 N3 #9 2.696 2.794 4.301 -1.507 34.802 3.895 0.070 C8 #13 C4 #5 4.578 -0.047 0.015 -0.062 0.000 4.075 0.067 C8 #13 N3 #9 3.683 -0.064 0.118 -0.182 -14.890 3.843 0.069 C8 #13 C7 #10 3.404 0.166 0.595 -0.429 7.983 4.075 0.067 H1 #14 C3 #4 3.361 0.002 0.110 -0.108 -1.643 3.793 0.025 H1 #14 C4 #5 3.806 -0.025 0.024 -0.048 0.000 3.793 0.025 H1 #14 C5 #6 3.271 0.023 0.152 -0.129 6.973 3.793 0.025 H2 #15 N1 #1 3.381 -0.032 0.041 -0.073 -6.750 3.450 0.032 H2 #15 C4 #5 3.421 -0.007 0.089 -0.096 0.000 3.793 0.025 H2 #15 C5 #6 3.858 -0.024 0.020 -0.044 7.902 3.793 0.025 H2 #15 H1 #14 2.501 0.044 0.176 -0.132 2.197 2.970 0.022 H3 #16 C1 #2 3.346 0.005 0.116 -0.111 1.760 3.793 0.025 H3 #16 C5 #6 3.413 -0.006 0.092 -0.098 6.689 3.793 0.025 H3 #16 C7 #10 2.802 0.466 0.815 -0.349 5.371 3.793 0.025 H3 #16 N4 #11 2.663 0.483 0.874 -0.391 -9.380 3.563 0.030 H3 #16 H2 #15 2.483 0.053 0.191 -0.138 2.212 2.970 0.022 H4 #17 C4 #5 3.767 -0.025 0.027 -0.051 0.000 3.793 0.025 H4 #17 C5 #6 3.243 0.032 0.168 -0.136 7.034 3.793 0.025 H4 #17 C7 #10 3.253 0.029 0.162 -0.134 4.638 3.793 0.025 H5 #18 C3 #4 2.768 0.138 0.378 -0.240 -7.071 3.403 0.031 H5 #18 C4 #5 2.638 0.309 0.635 -0.327 0.000 3.403 0.031 H5 #18 C8 #13 3.011 -0.019 0.095 -0.115 8.788 3.276 0.033 H5 #18 H3 #16 2.307 0.067 0.213 -0.146 8.453 2.792 0.021 H6 #19 C6 #8 3.402 -0.031 0.031 -0.063 16.275 3.403 0.031 H6 #19 N3 #9 2.121 0.044 0.159 -0.115 -34.135 2.540 0.018 H6 #19 C7 #10 2.400 1.022 1.620 -0.598 15.006 3.403 0.031 H6 #19 H5 #18 2.743 -0.020 0.012 -0.031 12.840 2.614 0.022 H7 #20 C7 #10 3.903 -0.024 0.017 -0.041 0.000 3.793 0.025 H7 #20 N4 #11 2.615 0.609 1.049 -0.440 0.000 3.563 0.030 H7 #20 H6 #19 2.955 -0.019 0.010 -0.029 0.000 2.792 0.021 H8 #21 N4 #11 3.289 -0.019 0.081 -0.100 0.000 3.563 0.030 H8 #21 H6 #19 2.385 0.028 0.146 -0.118 0.000 2.792 0.021 H9 #22 N3 #9 3.531 -0.031 0.024 -0.055 0.000 3.450 0.032 H9 #22 C7 #10 3.341 0.006 0.118 -0.112 0.000 3.793 0.025 H9 #22 N4 #11 2.606 0.637 1.087 -0.450 0.000 3.563 0.030 H9 #22 H6 #19 2.384 0.029 0.147 -0.118 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-FORMYL-3,4-(O,O-ISOPROPYLIDENEDIOXY)-5-METHOXY-TETRAHYDRO 981051421 New Structure Name/Conformational Index: VABROF RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 11 SUBRING 1 has 2 PI electrons PI PAIR ON O OR S 12 PI PAIR ON O OR S 13 SUBRING 2 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR C3 #3 CR C4 #4 CR C5 #5 C=OR C6 #6 CR C7 #7 CR C8 #8 CR C9 #9 CR O1 #10 OR O2 #11 OR O3 #12 OR O4 #13 OR O5 #14 O=CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC H14 #28 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 1 C3 #3 1 C4 #4 1 C5 #5 3 C6 #6 1 C7 #7 1 C8 #8 1 C9 #9 1 O1 #10 6 O2 #11 6 O3 #12 6 O4 #13 6 O5 #14 7 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 H14 #28 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 O1 #10 0.000 O2 #11 0.000 O3 #12 0.000 O4 #13 0.000 O5 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.560 C2 #2 0.280 C3 #3 0.280 C4 #4 0.341 C5 #5 0.449 C6 #6 0.280 C7 #7 0.560 C8 #8 0.000 C9 #9 0.000 O1 #10 -0.560 O2 #11 -0.560 O3 #12 -0.560 O4 #13 -0.560 O5 #14 -0.570 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.060 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 H14 #28 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 53.81790 Bond Stretching 1.06903 Angle Bending 5.51516 Out-of-Plane Bending 0.08616 Stretch-Bend 0.24437 Bond Torsion Rotatable Bonds 4.72879 Ring Bonds 16.91928 Total Torsion 21.64807 Nonbonded vdW Repulsion 33.09218 vdW Attraction -23.59327 Net vdW 9.49890 Electrostatic 15.75621 RMS gradient = 2.71E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 1 0 1.520 1.508 0.012 0.040 4.258 C1 #1 O1 #10 1 6 0 1.425 1.418 0.007 0.018 5.047 C1 #1 O2 #11 1 6 0 1.436 1.418 0.018 0.108 5.047 C1 #1 H1 #15 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #2 C3 #3 1 1 0 1.501 1.508 -0.007 0.014 4.258 C2 #2 O4 #13 1 6 0 1.432 1.418 0.014 0.073 5.047 C2 #2 H2 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #3 C4 #4 1 1 0 1.526 1.508 0.018 0.099 4.258 C3 #3 O3 #12 1 6 0 1.431 1.418 0.013 0.061 5.047 C3 #3 H3 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #4 C5 #5 1 3 0 1.517 1.492 0.025 0.177 4.190 C4 #4 O2 #11 1 6 0 1.440 1.418 0.022 0.168 5.047 C4 #4 H4 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #5 O5 #14 3 7 0 1.228 1.222 0.006 0.028 12.950 C5 #5 H5 #19 3 5 0 1.104 1.101 0.003 0.003 4.650 C6 #6 O1 #10 1 6 0 1.422 1.418 0.004 0.004 5.047 C6 #6 H6 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #6 H7 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #6 H8 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #7 C8 #8 1 1 0 1.525 1.508 0.017 0.090 4.258 C7 #7 C9 #9 1 1 0 1.522 1.508 0.014 0.059 4.258 C7 #7 O3 #12 1 6 0 1.431 1.418 0.013 0.061 5.047 C7 #7 O4 #13 1 6 0 1.430 1.418 0.012 0.048 5.047 C8 #8 H9 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #8 H10 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #8 H11 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #9 H12 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #9 H13 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #9 H14 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 1.0690 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 1 6 0 109.261 108.133 1.128 0.027 0.992 C2 C1 #1 O2 1 1 6 0 105.648 108.133 -2.485 0.137 0.992 C2 C1 #1 H1 1 1 5 0 111.614 110.549 1.065 0.016 0.636 O1 C1 #1 O2 6 1 6 0 110.127 111.368 -1.241 0.039 1.156 O1 C1 #1 H1 6 1 5 0 110.945 108.577 2.368 0.094 0.781 O2 C1 #1 H1 6 1 5 0 109.113 108.577 0.536 0.005 0.781 C1 C2 #2 C3 1 1 1 0 103.189 109.608 -6.419 0.803 0.851 C1 C2 #2 O4 1 1 6 0 111.968 108.133 3.835 0.311 0.992 C1 C2 #2 H2 1 1 5 0 114.038 110.549 3.489 0.166 0.636 C3 C2 #2 O4 1 1 6 0 104.451 108.133 -3.682 0.302 0.992 C3 C2 #2 H2 1 1 5 0 113.502 110.549 2.953 0.119 0.636 O4 C2 #2 H2 6 1 5 0 109.222 108.577 0.645 0.007 0.781 C2 C3 #3 C4 1 1 1 0 103.945 109.608 -5.663 0.622 0.851 C2 C3 #3 O3 1 1 6 0 105.745 108.133 -2.388 0.126 0.992 C2 C3 #3 H3 1 1 5 0 112.419 110.549 1.870 0.048 0.636 C4 C3 #3 O3 1 1 6 0 112.109 108.133 3.976 0.334 0.992 C4 C3 #3 H3 1 1 5 0 113.306 110.549 2.757 0.104 0.636 O3 C3 #3 H3 6 1 5 0 109.022 108.577 0.445 0.003 0.781 C3 C4 #4 C5 1 1 3 0 113.138 107.517 5.621 0.517 0.777 C3 C4 #4 O2 1 1 6 0 108.351 108.133 0.218 0.001 0.992 C3 C4 #4 H4 1 1 5 0 112.930 110.549 2.381 0.078 0.636 C5 C4 #4 O2 3 1 6 0 106.795 104.112 2.683 0.082 0.528 C5 C4 #4 H4 3 1 5 0 107.221 108.385 -1.164 0.019 0.650 O2 C4 #4 H4 6 1 5 0 108.128 108.577 -0.449 0.003 0.781 C4 C5 #5 O5 1 3 7 0 125.249 124.410 0.839 0.014 0.938 C4 C5 #5 H5 1 3 5 0 114.676 117.280 -2.604 0.122 0.808 O5 C5 #5 H5 7 3 5 0 119.967 123.439 -3.472 0.181 0.670 O1 C6 #6 H6 6 1 5 0 108.226 108.577 -0.351 0.002 0.781 O1 C6 #6 H7 6 1 5 0 110.570 108.577 1.993 0.067 0.781 O1 C6 #6 H8 6 1 5 0 110.836 108.577 2.259 0.086 0.781 H6 C6 #6 H7 5 1 5 0 108.488 108.836 -0.348 0.001 0.516 H6 C6 #6 H8 5 1 5 0 108.424 108.836 -0.412 0.002 0.516 H7 C6 #6 H8 5 1 5 0 110.216 108.836 1.380 0.021 0.516 C8 C7 #7 C9 1 1 1 0 111.085 109.608 1.477 0.040 0.851 C8 C7 #7 O3 1 1 6 0 108.633 108.133 0.500 0.005 0.992 C8 C7 #7 O4 1 1 6 0 109.362 108.133 1.229 0.033 0.992 C9 C7 #7 O3 1 1 6 0 109.231 108.133 1.098 0.026 0.992 C9 C7 #7 O4 1 1 6 0 108.782 108.133 0.649 0.009 0.992 O3 C7 #7 O4 6 1 6 0 109.734 111.368 -1.634 0.068 1.156 C7 C8 #8 H9 1 1 5 0 111.247 110.549 0.698 0.007 0.636 C7 C8 #8 H10 1 1 5 0 111.256 110.549 0.707 0.007 0.636 C7 C8 #8 H11 1 1 5 0 110.732 110.549 0.183 0.000 0.636 H9 C8 #8 H10 5 1 5 0 109.222 108.836 0.386 0.002 0.516 H9 C8 #8 H11 5 1 5 0 107.042 108.836 -1.794 0.037 0.516 H10 C8 #8 H11 5 1 5 0 107.166 108.836 -1.670 0.032 0.516 C7 C9 #9 H12 1 1 5 0 111.327 110.549 0.778 0.008 0.636 C7 C9 #9 H13 1 1 5 0 111.360 110.549 0.811 0.009 0.636 C7 C9 #9 H14 1 1 5 0 110.494 110.549 -0.055 0.000 0.636 H12 C9 #9 H13 5 1 5 0 109.234 108.836 0.398 0.002 0.516 H12 C9 #9 H14 5 1 5 0 107.079 108.836 -1.757 0.035 0.516 H13 C9 #9 H14 5 1 5 0 107.168 108.836 -1.668 0.032 0.516 C1 O1 #10 C6 1 6 1 0 111.831 106.926 4.905 0.610 1.197 C1 O2 #11 C4 1 6 1 0 107.267 106.926 0.341 0.003 1.197 C3 O3 #12 C7 1 6 1 0 106.409 106.926 -0.517 0.007 1.197 C2 O4 #13 C7 1 6 1 0 105.197 106.926 -1.729 0.079 1.197 TOTAL ANGLE STRAIN ENERGY = 5.5152 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 1 1 6 0 109.261 1.128 0.012 0.006 0.173 O1 C1 #1 C2 6 1 1 0 109.261 1.128 0.007 0.008 0.417 C2 C1 #1 O2 1 1 6 0 105.648 -2.485 0.012 -0.012 0.173 O2 C1 #1 C2 6 1 1 0 105.648 -2.485 0.018 -0.046 0.417 C2 C1 #1 H1 1 1 5 0 111.614 1.065 0.012 0.007 0.227 H1 C1 #1 C2 5 1 1 0 111.614 1.065 0.003 0.001 0.070 O1 C1 #1 O2 6 1 6 0 110.127 -1.241 0.007 -0.007 0.320 O2 C1 #1 O1 6 1 6 0 110.127 -1.241 0.018 -0.018 0.320 O1 C1 #1 H1 6 1 5 0 110.945 2.368 0.007 0.018 0.436 H1 C1 #1 O1 5 1 6 0 110.945 2.368 0.003 0.000 0.013 O2 C1 #1 H1 6 1 5 0 109.113 0.536 0.018 0.010 0.436 H1 C1 #1 O2 5 1 6 0 109.113 0.536 0.003 0.000 0.013 C1 C2 #2 C3 1 1 1 0 103.189 -6.419 0.012 -0.038 0.206 C3 C2 #2 C1 1 1 1 0 103.189 -6.419 -0.007 0.022 0.206 C1 C2 #2 O4 1 1 6 0 111.968 3.835 0.012 0.019 0.173 O4 C2 #2 C1 6 1 1 0 111.968 3.835 0.014 0.058 0.417 C1 C2 #2 H2 1 1 5 0 114.038 3.489 0.012 0.023 0.227 H2 C2 #2 C1 5 1 1 0 114.038 3.489 0.002 0.001 0.070 C3 C2 #2 O4 1 1 6 0 104.451 -3.682 -0.007 0.011 0.173 O4 C2 #2 C3 6 1 1 0 104.451 -3.682 0.014 -0.056 0.417 C3 C2 #2 H2 1 1 5 0 113.502 2.953 -0.007 -0.011 0.227 H2 C2 #2 C3 5 1 1 0 113.502 2.953 0.002 0.001 0.070 O4 C2 #2 H2 6 1 5 0 109.222 0.645 0.014 0.010 0.436 H2 C2 #2 O4 5 1 6 0 109.222 0.645 0.002 0.000 0.013 C2 C3 #3 C4 1 1 1 0 103.945 -5.663 -0.007 0.020 0.206 C4 C3 #3 C2 1 1 1 0 103.945 -5.663 0.018 -0.054 0.206 C2 C3 #3 O3 1 1 6 0 105.745 -2.388 -0.007 0.007 0.173 O3 C3 #3 C2 6 1 1 0 105.745 -2.388 0.013 -0.033 0.417 C2 C3 #3 H3 1 1 5 0 112.419 1.870 -0.007 -0.007 0.227 H3 C3 #3 C2 5 1 1 0 112.419 1.870 0.001 0.000 0.070 C4 C3 #3 O3 1 1 6 0 112.109 3.976 0.018 0.032 0.173 O3 C3 #3 C4 6 1 1 0 112.109 3.976 0.013 0.055 0.417 C4 C3 #3 H3 1 1 5 0 113.306 2.757 0.018 0.029 0.227 H3 C3 #3 C4 5 1 1 0 113.306 2.757 0.001 0.000 0.070 O3 C3 #3 H3 6 1 5 0 109.022 0.445 0.013 0.006 0.436 H3 C3 #3 O3 5 1 6 0 109.022 0.445 0.001 0.000 0.013 C3 C4 #4 C5 1 1 3 0 113.138 5.621 0.018 0.055 0.211 C5 C4 #4 C3 3 1 1 0 113.138 5.621 0.025 0.032 0.092 C3 C4 #4 O2 1 1 6 0 108.351 0.218 0.018 0.002 0.173 O2 C4 #4 C3 6 1 1 0 108.351 0.218 0.022 0.005 0.417 C3 C4 #4 H4 1 1 5 0 112.930 2.381 0.018 0.025 0.227 H4 C4 #4 C3 5 1 1 0 112.930 2.381 0.002 0.001 0.070 C5 C4 #4 O2 3 1 6 0 106.795 2.683 0.025 -0.006 -0.036 O2 C4 #4 C5 6 1 3 0 106.795 2.683 0.022 0.067 0.456 C5 C4 #4 H4 3 1 5 0 107.221 -1.164 0.025 -0.011 0.157 H4 C4 #4 C5 5 1 3 0 107.221 -1.164 0.002 -0.001 0.115 O2 C4 #4 H4 6 1 5 0 108.128 -0.449 0.022 -0.011 0.436 H4 C4 #4 O2 5 1 6 0 108.128 -0.449 0.002 0.000 0.013 C4 C5 #5 O5 1 3 7 0 125.249 0.839 0.025 0.008 0.154 O5 C5 #5 C4 7 3 1 0 125.249 0.839 0.006 0.010 0.856 C4 C5 #5 H5 1 3 5 0 114.676 -2.604 0.025 -0.052 0.321 H5 C5 #5 C4 5 3 1 0 114.676 -2.604 0.003 -0.004 0.183 O5 C5 #5 H5 7 3 5 0 119.967 -3.472 0.006 -0.039 0.805 H5 C5 #5 O5 5 3 7 0 119.967 -3.472 0.003 -0.001 0.032 O1 C6 #6 H6 6 1 5 0 108.226 -0.351 0.004 -0.001 0.436 H6 C6 #6 O1 5 1 6 0 108.226 -0.351 0.000 0.000 0.013 O1 C6 #6 H7 6 1 5 0 110.570 1.993 0.004 0.008 0.436 H7 C6 #6 O1 5 1 6 0 110.570 1.993 0.001 0.000 0.013 O1 C6 #6 H8 6 1 5 0 110.836 2.259 0.004 0.009 0.436 H8 C6 #6 O1 5 1 6 0 110.836 2.259 0.001 0.000 0.013 H6 C6 #6 H7 5 1 5 0 108.488 -0.348 0.000 0.000 0.115 H7 C6 #6 H6 5 1 5 0 108.488 -0.348 0.001 0.000 0.115 H6 C6 #6 H8 5 1 5 0 108.424 -0.412 0.000 0.000 0.115 H8 C6 #6 H6 5 1 5 0 108.424 -0.412 0.001 0.000 0.115 H7 C6 #6 H8 5 1 5 0 110.216 1.380 0.001 0.001 0.115 H8 C6 #6 H7 5 1 5 0 110.216 1.380 0.001 0.000 0.115 C8 C7 #7 C9 1 1 1 0 111.085 1.477 0.017 0.013 0.206 C9 C7 #7 C8 1 1 1 0 111.085 1.477 0.014 0.011 0.206 C8 C7 #7 O3 1 1 6 0 108.633 0.500 0.017 0.004 0.173 O3 C7 #7 C8 6 1 1 0 108.633 0.500 0.013 0.007 0.417 C8 C7 #7 O4 1 1 6 0 109.362 1.229 0.017 0.009 0.173 O4 C7 #7 C8 6 1 1 0 109.362 1.229 0.012 0.015 0.417 C9 C7 #7 O3 1 1 6 0 109.231 1.098 0.014 0.007 0.173 O3 C7 #7 C9 6 1 1 0 109.231 1.098 0.013 0.015 0.417 C9 C7 #7 O4 1 1 6 0 108.782 0.649 0.014 0.004 0.173 O4 C7 #7 C9 6 1 1 0 108.782 0.649 0.012 0.008 0.417 O3 C7 #7 O4 6 1 6 0 109.734 -1.634 0.013 -0.017 0.320 O4 C7 #7 O3 6 1 6 0 109.734 -1.634 0.012 -0.015 0.320 C7 C8 #8 H9 1 1 5 0 111.247 0.698 0.017 0.007 0.227 H9 C8 #8 C7 5 1 1 0 111.247 0.698 0.002 0.000 0.070 C7 C8 #8 H10 1 1 5 0 111.256 0.707 0.017 0.007 0.227 H10 C8 #8 C7 5 1 1 0 111.256 0.707 0.002 0.000 0.070 C7 C8 #8 H11 1 1 5 0 110.732 0.183 0.017 0.002 0.227 H11 C8 #8 C7 5 1 1 0 110.732 0.183 0.003 0.000 0.070 H9 C8 #8 H10 5 1 5 0 109.222 0.386 0.002 0.000 0.115 H10 C8 #8 H9 5 1 5 0 109.222 0.386 0.002 0.000 0.115 H9 C8 #8 H11 5 1 5 0 107.042 -1.794 0.002 -0.001 0.115 H11 C8 #8 H9 5 1 5 0 107.042 -1.794 0.003 -0.002 0.115 H10 C8 #8 H11 5 1 5 0 107.166 -1.670 0.002 -0.001 0.115 H11 C8 #8 H10 5 1 5 0 107.166 -1.670 0.003 -0.001 0.115 C7 C9 #9 H12 1 1 5 0 111.327 0.778 0.014 0.006 0.227 H12 C9 #9 C7 5 1 1 0 111.327 0.778 0.002 0.000 0.070 C7 C9 #9 H13 1 1 5 0 111.360 0.811 0.014 0.006 0.227 H13 C9 #9 C7 5 1 1 0 111.360 0.811 0.002 0.000 0.070 C7 C9 #9 H14 1 1 5 0 110.494 -0.055 0.014 0.000 0.227 H14 C9 #9 C7 5 1 1 0 110.494 -0.055 0.003 0.000 0.070 H12 C9 #9 H13 5 1 5 0 109.234 0.398 0.002 0.000 0.115 H13 C9 #9 H12 5 1 5 0 109.234 0.398 0.002 0.000 0.115 H12 C9 #9 H14 5 1 5 0 107.079 -1.757 0.002 -0.001 0.115 H14 C9 #9 H12 5 1 5 0 107.079 -1.757 0.003 -0.001 0.115 H13 C9 #9 H14 5 1 5 0 107.168 -1.668 0.002 -0.001 0.115 H14 C9 #9 H13 5 1 5 0 107.168 -1.668 0.003 -0.001 0.115 C1 O1 #10 C6 1 6 1 0 111.831 4.905 0.007 0.027 0.309 C6 O1 #10 C1 1 6 1 0 111.831 4.905 0.004 0.013 0.309 C1 O2 #11 C4 1 6 1 0 107.267 0.341 0.018 0.005 0.309 C4 O2 #11 C1 1 6 1 0 107.267 0.341 0.022 0.006 0.309 C3 O3 #12 C7 1 6 1 0 106.409 -0.517 0.013 -0.005 0.309 C7 O3 #12 C3 1 6 1 0 106.409 -0.517 0.013 -0.005 0.309 C2 O4 #13 C7 1 6 1 0 105.197 -1.729 0.014 -0.019 0.309 C7 O4 #13 C2 1 6 1 0 105.197 -1.729 0.012 -0.016 0.309 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2444 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 C5 O5 H5 #19 1 3 7 5 3.457 0.032 0.122 C4 C5 H5 O5 #14 1 3 5 7 -3.106 0.026 0.122 O5 C5 H5 C4 #4 7 3 5 1 3.258 0.028 0.122 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0862 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 1 1 1 1 5 26.230 0.703 0.144 -0.547 1.126 C1 C2 #2 C3 #3 O3 1 1 1 6 0 144.455 0.836 -0.688 1.757 0.477 C1 C2 #2 C3 #3 H3 1 1 1 5 0 -96.687 -0.162 0.639 -0.630 0.264 C1 C2 #2 O4 #13 C7 1 1 6 1 0 -139.519 0.811 -0.681 0.755 0.755 C1 O1 #10 C6 #6 H6 1 6 1 5 0 -179.323 0.000 0.571 0.319 0.570 C1 O1 #10 C6 #6 H7 1 6 1 5 0 -60.627 0.668 0.571 0.319 0.570 C1 O1 #10 C6 #6 H8 1 6 1 5 0 61.903 0.670 0.571 0.319 0.570 C1 O2 #11 C4 #4 C3 1 6 1 1 5 -12.313 -0.525 0.000 0.243 -0.596 C1 O2 #11 C4 #4 C5 1 6 1 3 0 109.867 0.186 0.000 0.000 0.200 C1 O2 #11 C4 #4 H4 1 6 1 5 0 -135.032 0.729 0.571 0.319 0.570 C2 C1 #1 O1 #10 C6 1 1 6 1 0 172.598 0.038 -0.681 0.755 0.755 C2 C1 #1 O2 #11 C4 1 1 6 1 5 29.297 -0.251 0.000 0.243 -0.596 C2 C3 #3 C4 #4 C5 1 1 1 3 0 -127.815 0.053 0.066 -0.156 0.143 C2 C3 #3 C4 #4 O2 1 1 1 6 5 -9.598 0.051 0.000 0.000 0.054 C2 C3 #3 C4 #4 H4 1 1 1 5 0 110.155 -0.099 0.639 -0.630 0.264 C2 C3 #3 O3 #12 C7 1 1 6 1 5 -14.933 -0.493 0.000 0.243 -0.596 C2 O4 #13 C7 #7 C8 1 6 1 1 0 -98.819 0.995 -0.681 0.755 0.755 C2 O4 #13 C7 #7 C9 1 6 1 1 0 139.696 0.806 -0.681 0.755 0.755 C2 O4 #13 C7 #7 O3 1 6 1 6 5 20.249 0.030 0.000 0.000 0.040 C3 C2 #2 C1 #1 O1 1 1 1 6 0 83.683 1.515 -0.688 1.757 0.477 C3 C2 #2 C1 #1 O2 1 1 1 6 5 -34.768 0.020 0.000 0.000 0.054 C3 C2 #2 C1 #1 H1 1 1 1 5 0 -153.240 0.016 0.639 -0.630 0.264 C3 C2 #2 O4 #13 C7 1 1 6 1 5 -28.540 -0.265 0.000 0.243 -0.596 C3 C4 #4 C5 #5 O5 1 1 3 7 0 -17.241 1.082 0.825 0.139 0.325 C3 C4 #4 C5 #5 H5 1 1 3 5 0 166.563 0.096 -0.072 0.316 0.674 C3 O3 #12 C7 #7 C8 1 6 1 1 0 116.686 1.164 -0.681 0.755 0.755 C3 O3 #12 C7 #7 C9 1 6 1 1 0 -122.001 1.136 -0.681 0.755 0.755 C3 O3 #12 C7 #7 O4 1 6 1 6 5 -2.830 0.040 0.000 0.000 0.040 C4 C3 #3 C2 #2 O4 1 1 1 6 0 -90.975 1.669 -0.688 1.757 0.477 C4 C3 #3 C2 #2 H2 1 1 1 5 0 150.157 0.017 0.639 -0.630 0.264 C4 C3 #3 O3 #12 C7 1 1 6 1 0 97.698 0.972 -0.681 0.755 0.755 C4 O2 #11 C1 #1 O1 1 6 1 6 0 -88.576 -0.258 0.229 -0.710 0.722 C4 O2 #11 C1 #1 H1 1 6 1 5 0 149.423 0.416 0.571 0.319 0.570 C5 C4 #4 C3 #3 O3 3 1 1 6 0 118.440 -0.200 -0.679 -0.029 0.000 C5 C4 #4 C3 #3 H3 3 1 1 5 0 -5.482 -0.255 -0.256 0.058 0.000 C6 O1 #10 C1 #1 O2 1 6 1 6 0 -71.784 -0.424 0.229 -0.710 0.722 C6 O1 #10 C1 #1 H1 1 6 1 5 0 49.125 0.700 0.571 0.319 0.570 C7 O3 #12 C3 #3 H3 1 6 1 5 0 -136.019 0.709 0.571 0.319 0.570 C7 O4 #13 C2 #2 H2 1 6 1 5 0 93.193 0.920 0.571 0.319 0.570 C8 C7 #7 C9 #9 H12 1 1 1 5 0 -60.664 -0.003 0.639 -0.630 0.264 C8 C7 #7 C9 #9 H13 1 1 1 5 0 61.505 -0.014 0.639 -0.630 0.264 C8 C7 #7 C9 #9 H14 1 1 1 5 0 -179.513 0.000 0.639 -0.630 0.264 C9 C7 #7 C8 #8 H9 1 1 1 5 0 -60.321 0.002 0.639 -0.630 0.264 C9 C7 #7 C8 #8 H10 1 1 1 5 0 61.704 -0.017 0.639 -0.630 0.264 C9 C7 #7 C8 #8 H11 1 1 1 5 0 -179.228 0.000 0.639 -0.630 0.264 O1 C1 #1 C2 #2 O4 6 1 1 6 0 -164.544 0.256 0.408 1.397 0.961 O1 C1 #1 C2 #2 H2 6 1 1 5 0 -39.890 -0.067 -0.654 1.072 0.279 O2 C1 #1 C2 #2 O4 6 1 1 6 0 77.004 1.754 0.408 1.397 0.961 O2 C1 #1 C2 #2 H2 6 1 1 5 0 -158.341 0.203 -0.654 1.072 0.279 O2 C4 #4 C3 #3 O3 6 1 1 6 0 -123.343 2.020 0.408 1.397 0.961 O2 C4 #4 C3 #3 H3 6 1 1 5 0 112.734 0.980 -0.654 1.072 0.279 O2 C4 #4 C5 #5 O5 6 1 3 7 0 -136.360 0.178 -0.395 0.730 -0.139 O2 C4 #4 C5 #5 H5 6 1 3 5 0 47.445 0.181 0.000 0.200 0.700 O3 C3 #3 C2 #2 O4 6 1 1 6 5 27.250 1.011 0.313 -1.035 1.631 O3 C3 #3 C2 #2 H2 6 1 1 5 0 -91.618 0.905 -0.654 1.072 0.279 O3 C3 #3 C4 #4 H4 6 1 1 5 0 -3.590 -0.373 -0.654 1.072 0.279 O3 C7 #7 C8 #8 H9 6 1 1 5 0 59.848 0.310 -0.654 1.072 0.279 O3 C7 #7 C8 #8 H10 6 1 1 5 0 -178.127 0.002 -0.654 1.072 0.279 O3 C7 #7 C8 #8 H11 6 1 1 5 0 -59.059 0.294 -0.654 1.072 0.279 O3 C7 #7 C9 #9 H12 6 1 1 5 0 179.523 0.000 -0.654 1.072 0.279 O3 C7 #7 C9 #9 H13 6 1 1 5 0 -58.308 0.278 -0.654 1.072 0.279 O3 C7 #7 C9 #9 H14 6 1 1 5 0 60.674 0.328 -0.654 1.072 0.279 O4 C2 #2 C1 #1 H1 6 1 1 5 0 -41.468 -0.041 -0.654 1.072 0.279 O4 C2 #2 C3 #3 H3 6 1 1 5 0 146.109 0.445 -0.654 1.072 0.279 O4 C7 #7 C8 #8 H9 6 1 1 5 0 179.596 0.000 -0.654 1.072 0.279 O4 C7 #7 C8 #8 H10 6 1 1 5 0 -58.380 0.279 -0.654 1.072 0.279 O4 C7 #7 C8 #8 H11 6 1 1 5 0 60.689 0.328 -0.654 1.072 0.279 O4 C7 #7 C9 #9 H12 6 1 1 5 0 59.763 0.308 -0.654 1.072 0.279 O4 C7 #7 C9 #9 H13 6 1 1 5 0 -178.068 0.002 -0.654 1.072 0.279 O4 C7 #7 C9 #9 H14 6 1 1 5 0 -59.087 0.294 -0.654 1.072 0.279 O5 C5 #5 C4 #4 H4 7 3 1 5 0 107.930 -0.767 0.659 -1.407 0.308 H1 C1 #1 C2 #2 H2 5 1 1 5 0 83.187 -1.105 0.284 -1.386 0.314 H2 C2 #2 C3 #3 H3 5 1 1 5 0 27.240 0.157 0.284 -1.386 0.314 H3 C3 #3 C4 #4 H4 5 1 1 5 0 -127.512 -0.515 0.284 -1.386 0.314 H4 C4 #4 C5 #5 H5 5 1 3 5 0 -68.265 -0.084 -0.822 0.501 1.008 TOTAL TORSION STRAIN ENERGY = 21.6481 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 29.984 9.499 33.092 -23.593 15.756 4.729 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C1 #1 3.264 0.230 0.707 -0.477 18.899 3.961 0.068 C5 #5 C2 #2 3.568 -0.018 0.249 -0.268 8.654 3.961 0.068 C6 #6 C2 #2 3.685 -0.053 0.156 -0.209 5.228 3.938 0.068 C6 #6 C3 #3 4.266 -0.056 0.024 -0.080 6.031 3.938 0.068 C6 #6 C4 #4 3.911 -0.068 0.074 -0.142 8.006 3.938 0.068 C6 #6 C5 #5 4.012 -0.067 0.057 -0.125 10.277 3.961 0.068 C7 #7 C1 #1 3.534 -0.014 0.261 -0.274 21.791 3.938 0.068 C7 #7 C4 #4 3.196 0.311 0.838 -0.526 14.653 3.938 0.068 C7 #7 C5 #5 4.568 -0.043 0.011 -0.053 18.082 3.961 0.068 C8 #8 C2 #2 3.152 0.400 0.976 -0.576 0.000 3.938 0.068 C8 #8 C3 #3 3.339 0.113 0.509 -0.396 0.000 3.938 0.068 C8 #8 C4 #4 4.551 -0.042 0.010 -0.052 0.000 3.938 0.068 C9 #9 C1 #1 4.434 -0.048 0.014 -0.062 0.000 3.938 0.068 C9 #9 C2 #2 3.506 -0.002 0.287 -0.289 0.000 3.938 0.068 C9 #9 C3 #3 3.391 0.067 0.426 -0.358 0.000 3.938 0.068 C9 #9 C4 #4 3.761 -0.062 0.121 -0.183 0.000 3.938 0.068 O1 #10 C3 #3 2.992 0.463 1.073 -0.609 -12.837 3.771 0.068 O1 #10 C4 #4 3.021 0.393 0.966 -0.573 -15.485 3.771 0.068 O1 #10 C5 #5 3.367 0.006 0.301 -0.295 -24.437 3.799 0.067 O2 #11 C6 #6 2.905 0.732 1.469 -0.737 -13.217 3.771 0.068 O2 #11 C7 #7 3.714 -0.068 0.082 -0.150 -27.666 3.771 0.068 O2 #11 C9 #9 4.236 -0.048 0.015 -0.063 0.000 3.771 0.068 O3 #12 C1 #1 3.522 -0.052 0.161 -0.212 -21.866 3.771 0.068 O3 #12 C5 #5 3.542 -0.050 0.162 -0.212 -17.434 3.799 0.067 O3 #12 O2 #11 3.458 -0.074 0.110 -0.184 22.263 3.558 0.076 O4 #13 C4 #4 3.024 0.386 0.955 -0.569 -15.470 3.771 0.068 O4 #13 O1 #10 3.660 -0.074 0.053 -0.127 21.051 3.558 0.076 O4 #13 O2 #11 2.969 0.195 0.689 -0.495 25.869 3.558 0.076 O5 #14 C1 #1 4.039 -0.056 0.025 -0.081 -25.921 3.747 0.067 O5 #14 C2 #2 4.079 -0.054 0.022 -0.076 -12.837 3.747 0.067 O5 #14 C3 #3 2.875 0.757 1.496 -0.740 -13.587 3.747 0.067 O5 #14 O1 #10 3.864 -0.060 0.023 -0.084 27.085 3.526 0.076 O5 #14 O2 #11 3.447 -0.075 0.102 -0.177 22.733 3.526 0.076 O5 #14 O3 #12 3.784 -0.065 0.030 -0.096 27.645 3.526 0.076 H1 #15 C3 #3 3.312 -0.017 0.080 -0.097 0.000 3.599 0.028 H1 #15 C4 #4 3.217 -0.003 0.113 -0.117 0.000 3.599 0.028 H1 #15 C6 #6 2.554 0.854 1.369 -0.515 0.000 3.599 0.028 H1 #15 O4 #13 2.612 0.283 0.621 -0.338 0.000 3.325 0.035 H2 #16 C4 #4 3.331 -0.019 0.074 -0.093 0.000 3.599 0.028 H2 #16 C7 #7 2.798 0.264 0.551 -0.287 0.000 3.599 0.028 H2 #16 C8 #8 3.155 0.011 0.143 -0.132 0.000 3.599 0.028 H2 #16 O1 #10 2.584 0.334 0.696 -0.362 0.000 3.325 0.035 H2 #16 O2 #11 3.319 -0.035 0.036 -0.071 0.000 3.325 0.035 H2 #16 O3 #12 2.897 0.020 0.193 -0.173 0.000 3.325 0.035 H2 #16 H1 #15 2.722 -0.012 0.064 -0.076 0.000 2.970 0.022 H3 #17 C1 #1 2.948 0.107 0.313 -0.205 0.000 3.599 0.028 H3 #17 C5 #5 2.587 0.803 1.295 -0.492 0.000 3.633 0.027 H3 #17 C7 #7 3.131 0.018 0.157 -0.139 0.000 3.599 0.028 H3 #17 C8 #8 3.848 -0.024 0.012 -0.036 0.000 3.599 0.028 H3 #17 O1 #10 3.072 -0.023 0.095 -0.118 0.000 3.325 0.035 H3 #17 O2 #11 3.124 -0.029 0.077 -0.106 0.000 3.325 0.035 H3 #17 O4 #13 3.233 -0.034 0.050 -0.085 0.000 3.325 0.035 H3 #17 O5 #14 2.448 0.601 1.081 -0.481 0.000 3.280 0.036 H3 #17 H2 #16 2.402 0.105 0.276 -0.171 0.000 2.970 0.022 H4 #18 C1 #1 3.138 0.015 0.152 -0.137 0.000 3.599 0.028 H4 #18 C2 #2 3.084 0.034 0.187 -0.153 0.000 3.599 0.028 H4 #18 C7 #7 3.161 0.009 0.140 -0.131 0.000 3.599 0.028 H4 #18 C9 #9 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028 H4 #18 O3 #12 2.513 0.497 0.930 -0.433 0.000 3.325 0.035 H4 #18 O4 #13 3.267 -0.035 0.044 -0.079 0.000 3.325 0.035 H4 #18 O5 #14 3.040 -0.025 0.094 -0.119 0.000 3.280 0.036 H4 #18 H3 #17 2.992 -0.021 0.020 -0.041 0.000 2.970 0.022 H5 #19 C1 #1 3.720 -0.027 0.018 -0.045 2.959 3.599 0.028 H5 #19 C3 #3 3.515 -0.028 0.038 -0.065 1.174 3.599 0.028 H5 #19 O2 #11 2.601 0.302 0.648 -0.347 -3.156 3.325 0.035 H5 #19 H4 #18 2.573 0.017 0.126 -0.110 0.000 2.970 0.022 H6 #20 C1 #1 3.292 -0.015 0.086 -0.100 0.000 3.599 0.028 H7 #21 C1 #1 2.632 0.601 1.027 -0.425 0.000 3.599 0.028 H7 #21 O2 #11 3.364 -0.035 0.030 -0.065 0.000 3.325 0.035 H7 #21 H1 #15 2.351 0.153 0.350 -0.197 0.000 2.970 0.022 H8 #22 C1 #1 2.646 0.564 0.975 -0.411 0.000 3.599 0.028 H8 #22 C4 #4 3.659 -0.028 0.023 -0.050 0.000 3.599 0.028 H8 #22 C5 #5 3.582 -0.027 0.033 -0.060 0.000 3.633 0.027 H8 #22 O2 #11 2.611 0.285 0.624 -0.339 0.000 3.325 0.035 H8 #22 H1 #15 2.898 -0.021 0.029 -0.051 0.000 2.970 0.022 H9 #23 C3 #3 3.883 -0.024 0.010 -0.034 0.000 3.599 0.028 H9 #23 C9 #9 2.779 0.292 0.592 -0.300 0.000 3.599 0.028 H9 #23 O3 #12 2.674 0.191 0.481 -0.290 0.000 3.325 0.035 H9 #23 O4 #13 3.370 -0.035 0.030 -0.065 0.000 3.325 0.035 H10 #24 C2 #2 3.688 -0.027 0.020 -0.048 0.000 3.599 0.028 H10 #24 C9 #9 2.790 0.275 0.568 -0.292 0.000 3.599 0.028 H10 #24 O3 #12 3.363 -0.035 0.030 -0.066 0.000 3.325 0.035 H10 #24 O4 #13 2.676 0.189 0.478 -0.289 0.000 3.325 0.035 H11 #25 C2 #2 2.976 0.088 0.281 -0.193 0.000 3.599 0.028 H11 #25 C3 #3 3.265 -0.011 0.095 -0.106 0.000 3.599 0.028 H11 #25 C9 #9 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H11 #25 O3 #12 2.661 0.208 0.508 -0.300 0.000 3.325 0.035 H11 #25 O4 #13 2.686 0.176 0.458 -0.282 0.000 3.325 0.035 H11 #25 H2 #16 2.622 0.004 0.101 -0.097 0.000 2.970 0.022 H12 #26 C8 #8 2.782 0.287 0.585 -0.298 0.000 3.599 0.028 H12 #26 O3 #12 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035 H12 #26 O4 #13 2.674 0.191 0.482 -0.291 0.000 3.325 0.035 H12 #26 H9 #23 3.148 -0.019 0.010 -0.029 0.000 2.970 0.022 H12 #26 H10 #24 2.612 0.006 0.106 -0.100 0.000 2.970 0.022 H13 #27 C8 #8 2.789 0.277 0.570 -0.293 0.000 3.599 0.028 H13 #27 O3 #12 2.672 0.193 0.485 -0.292 0.000 3.325 0.035 H13 #27 O4 #13 3.362 -0.035 0.031 -0.066 0.000 3.325 0.035 H13 #27 H9 #23 2.608 0.007 0.108 -0.101 0.000 2.970 0.022 H14 #28 C2 #2 3.585 -0.028 0.029 -0.058 0.000 3.599 0.028 H14 #28 C3 #3 3.358 -0.021 0.067 -0.088 0.000 3.599 0.028 H14 #28 C4 #4 3.259 -0.010 0.097 -0.107 0.000 3.599 0.028 H14 #28 C8 #8 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H14 #28 O2 #11 3.655 -0.028 0.010 -0.038 0.000 3.325 0.035 H14 #28 O3 #12 2.678 0.186 0.474 -0.288 0.000 3.325 0.035 H14 #28 O4 #13 2.656 0.215 0.518 -0.303 0.000 3.325 0.035 H14 #28 H4 #18 2.570 0.018 0.128 -0.111 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-(1-AZIRIDINYL)-3-NITRO-1-(3-OXO-BUTYL)-1,2,4-TRIAZOLE (PO 981051421 New Structure Name/Conformational Index: VACRUM RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N2 #2 N5A C1 #3 C5B N3 #4 N5B C2 #5 C5A N4 #6 NO2 O1 #7 O2N O2 #8 O2N N5 #9 NC=N C3 #10 CR3R C4 #11 CR3R C5 #12 CR C6 #13 CR C7 #14 C=OR O3 #15 O=CR C8 #16 CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H5 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N2 #2 65 C1 #3 64 N3 #4 66 C2 #5 63 N4 #6 45 O1 #7 32 O2 #8 32 N5 #9 40 C3 #10 22 C4 #11 22 C5 #12 1 C6 #13 1 C7 #14 3 O3 #15 7 C8 #16 1 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H5 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 N3 #4 0.000 C2 #5 0.000 N4 #6 0.000 O1 #7 0.000 O2 #8 0.000 N5 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 O3 #15 0.000 C8 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H5 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.314 N2 #2 -0.707 C1 #3 0.595 N3 #4 -0.565 C2 #5 0.271 N4 #6 0.961 O1 #7 -0.520 O2 #8 -0.520 N5 #9 -0.422 C3 #10 -0.031 C4 #11 -0.031 C5 #12 0.256 C6 #13 0.061 C7 #14 0.448 O3 #15 -0.570 C8 #16 0.061 H1 #17 0.100 H2 #18 0.100 H3 #19 0.100 H4 #20 0.100 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H5 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 107.76911 Bond Stretching 1.50240 Angle Bending 8.38700 Out-of-Plane Bending -1.07231 Stretch-Bend 0.98104 Bond Torsion Rotatable Bonds 2.01349 Ring Bonds 4.08769 Total Torsion 6.10118 Nonbonded vdW Repulsion 37.50172 vdW Attraction -23.26850 Net vdW 14.23322 Electrostatic 77.63658 RMS gradient = 2.96E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 39 65 0 1.353 1.339 0.014 0.080 5.513 N1 #1 C2 #5 39 63 0 1.378 1.364 0.014 0.086 6.301 N1 #1 C5 #12 39 1 0 1.451 1.445 0.006 0.015 6.114 N2 #2 C1 #3 65 64 0 1.343 1.335 0.008 0.039 8.258 C1 #3 N3 #4 64 66 0 1.371 1.369 0.002 0.002 4.456 C1 #3 N4 #6 64 45 0 1.456 1.413 0.043 0.614 5.076 N3 #4 C2 #5 66 63 0 1.318 1.313 0.005 0.017 8.326 C2 #5 N5 #9 63 40 0 1.361 1.348 0.013 0.081 6.733 N4 #6 O1 #7 45 32 0 1.242 1.233 0.009 0.054 9.420 N4 #6 O2 #8 45 32 0 1.241 1.233 0.008 0.044 9.420 N5 #9 C3 #10 40 22 0 1.471 1.459 0.012 0.044 4.188 N5 #9 C4 #11 40 22 0 1.472 1.459 0.013 0.050 4.188 C3 #10 C4 #11 22 22 0 1.491 1.499 -0.008 0.018 3.969 C3 #10 H1 #17 22 5 0 1.081 1.082 -0.001 0.000 5.191 C3 #10 H2 #18 22 5 0 1.082 1.082 0.000 0.000 5.191 C4 #11 H3 #19 22 5 0 1.081 1.082 -0.001 0.000 5.191 C4 #11 H4 #20 22 5 0 1.082 1.082 0.000 0.000 5.191 C5 #12 C6 #13 1 1 0 1.526 1.508 0.018 0.094 4.258 C5 #12 H6 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #12 H5 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #13 C7 #14 1 3 0 1.513 1.492 0.021 0.133 4.190 C6 #13 H7 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #13 H8 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #14 O3 #15 3 7 0 1.231 1.222 0.009 0.070 12.950 C7 #14 C8 #16 3 1 0 1.505 1.492 0.013 0.051 4.190 C8 #16 H9 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #16 H10 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #16 H11 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.5024 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 65 39 63 0 111.509 112.087 -0.578 0.009 1.284 N2 N1 #1 C5 65 39 1 0 120.591 118.049 2.542 0.155 1.111 C2 N1 #1 C5 63 39 1 0 127.857 123.380 4.477 0.364 0.854 N1 N2 #2 C1 39 65 64 0 100.482 101.550 -1.068 0.044 1.738 N2 C1 #3 N3 65 64 66 0 116.076 115.369 0.707 0.012 1.055 N2 C1 #3 N4 65 64 45 0 121.274 110.521 10.753 2.992 1.276 N3 C1 #3 N4 66 64 45 0 122.644 113.371 9.273 2.114 1.199 C1 N3 #4 C2 64 66 63 0 102.912 103.779 -0.867 0.020 1.206 N1 C2 #5 N3 39 63 66 0 108.969 110.865 -1.896 0.081 1.012 N1 C2 #5 N5 39 63 40 0 120.379 119.261 1.118 0.030 1.112 N3 C2 #5 N5 66 63 40 0 130.649 130.926 -0.277 0.002 0.940 C1 N4 #6 O1 64 45 32 0 117.952 116.908 1.044 0.032 1.330 C1 N4 #6 O2 64 45 32 0 117.121 116.908 0.213 0.001 1.330 O1 N4 #6 O2 32 45 32 0 124.927 128.036 -3.109 0.318 1.467 C2 N5 #9 C3 63 40 22 0 114.995 112.006 2.989 0.216 1.126 C2 N5 #9 C4 63 40 22 0 114.418 112.006 2.412 0.141 1.126 C3 N5 #9 C4 22 40 22 3 60.882 57.777 3.105 0.042 0.204 N5 C3 #10 C4 40 22 22 3 59.584 61.163 -1.579 0.010 0.178 N5 C3 #10 H1 40 22 5 0 113.039 112.855 0.184 0.000 0.653 N5 C3 #10 H2 40 22 5 0 116.717 112.855 3.862 0.208 0.653 C4 C3 #10 H1 22 22 5 0 118.603 117.875 0.728 0.007 0.583 C4 C3 #10 H2 22 22 5 0 119.085 117.875 1.210 0.019 0.583 H1 C3 #10 H2 5 22 5 0 116.796 114.938 1.858 0.018 0.242 N5 C4 #11 C3 40 22 22 3 59.534 61.163 -1.629 0.010 0.178 N5 C4 #11 H3 40 22 5 0 112.865 112.855 0.010 0.000 0.653 N5 C4 #11 H4 40 22 5 0 116.535 112.855 3.680 0.189 0.653 C3 C4 #11 H3 22 22 5 0 118.842 117.875 0.967 0.012 0.583 C3 C4 #11 H4 22 22 5 0 119.223 117.875 1.348 0.023 0.583 H3 C4 #11 H4 5 22 5 0 116.713 114.938 1.775 0.017 0.242 N1 C5 #12 C6 39 1 1 0 114.096 109.170 4.926 0.476 0.927 N1 C5 #12 H6 39 1 5 0 106.130 106.299 -0.169 0.001 0.811 N1 C5 #12 H5 39 1 5 0 108.251 106.299 1.952 0.067 0.811 C6 C5 #12 H6 1 1 5 0 109.869 110.549 -0.680 0.006 0.636 C6 C5 #12 H5 1 1 5 0 110.235 110.549 -0.314 0.001 0.636 H6 C5 #12 H5 5 1 5 0 108.021 108.836 -0.815 0.008 0.516 C5 C6 #13 C7 1 1 3 0 111.487 107.517 3.970 0.261 0.777 C5 C6 #13 H7 1 1 5 0 109.991 110.549 -0.558 0.004 0.636 C5 C6 #13 H8 1 1 5 0 110.674 110.549 0.125 0.000 0.636 C7 C6 #13 H7 3 1 5 0 107.741 108.385 -0.644 0.006 0.650 C7 C6 #13 H8 3 1 5 0 108.956 108.385 0.571 0.005 0.650 H7 C6 #13 H8 5 1 5 0 107.877 108.836 -0.959 0.010 0.516 C6 C7 #14 O3 1 3 7 0 121.821 124.410 -2.589 0.140 0.938 C6 C7 #14 C8 1 3 1 0 116.715 118.016 -1.301 0.043 1.151 O3 C7 #14 C8 7 3 1 0 121.416 124.410 -2.994 0.188 0.938 C7 C8 #16 H9 3 1 5 0 109.548 108.385 1.163 0.019 0.650 C7 C8 #16 H10 3 1 5 0 109.703 108.385 1.318 0.025 0.650 C7 C8 #16 H11 3 1 5 0 109.584 108.385 1.199 0.020 0.650 H9 C8 #16 H10 5 1 5 0 108.981 108.836 0.145 0.000 0.516 H9 C8 #16 H11 5 1 5 0 110.258 108.836 1.422 0.023 0.516 H10 C8 #16 H11 5 1 5 0 108.748 108.836 -0.088 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 8.3870 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C2 65 39 63 0 111.509 -0.578 0.014 -0.011 0.506 C2 N1 #1 N2 63 39 65 0 111.509 -0.578 0.014 -0.015 0.741 N2 N1 #1 C5 65 39 1 0 120.591 2.542 0.014 0.028 0.300 C5 N1 #1 N2 1 39 65 0 120.591 2.542 0.006 0.011 0.300 C2 N1 #1 C5 63 39 1 0 127.857 4.477 0.014 0.079 0.500 C5 N1 #1 C2 1 39 63 0 127.857 4.477 0.006 0.021 0.313 N1 N2 #2 C1 39 65 64 0 100.482 -1.068 0.014 -0.020 0.528 C1 N2 #2 N1 64 65 39 0 100.482 -1.068 0.008 -0.014 0.644 N2 C1 #3 N3 65 64 66 0 116.076 0.707 0.008 0.006 0.406 N3 C1 #3 N2 66 64 65 0 116.076 0.707 0.002 0.000 0.066 N2 C1 #3 N4 65 64 45 0 121.274 10.753 0.008 0.066 0.300 N4 C1 #3 N2 45 64 65 0 121.274 10.753 0.043 0.347 0.300 N3 C1 #3 N4 66 64 45 0 122.644 9.273 0.002 0.017 0.300 N4 C1 #3 N3 45 64 66 0 122.644 9.273 0.043 0.299 0.300 C1 N3 #4 C2 64 66 63 0 102.912 -0.867 0.002 0.001 -0.173 C2 N3 #4 C1 63 66 64 0 102.912 -0.867 0.005 -0.002 0.213 N1 C2 #5 N3 39 63 66 0 108.969 -1.896 0.014 -0.029 0.436 N3 C2 #5 N1 66 63 39 0 108.969 -1.896 0.005 -0.013 0.525 N1 C2 #5 N5 39 63 40 0 120.379 1.118 0.014 0.012 0.300 N5 C2 #5 N1 40 63 39 0 120.379 1.118 0.013 0.011 0.300 N3 C2 #5 N5 66 63 40 0 130.649 -0.277 0.005 -0.001 0.300 N5 C2 #5 N3 40 63 66 0 130.649 -0.277 0.013 -0.003 0.300 C1 N4 #6 O1 64 45 32 0 117.952 1.044 0.043 0.034 0.300 O1 N4 #6 C1 32 45 64 0 117.952 1.044 0.009 0.007 0.300 C1 N4 #6 O2 64 45 32 0 117.121 0.213 0.043 0.007 0.300 O2 N4 #6 C1 32 45 64 0 117.121 0.213 0.008 0.001 0.300 O1 N4 #6 O2 32 45 32 0 124.927 -3.109 0.009 -0.021 0.300 O2 N4 #6 O1 32 45 32 0 124.927 -3.109 0.008 -0.019 0.300 C2 N5 #9 C3 63 40 22 0 114.995 2.989 0.013 0.030 0.300 C3 N5 #9 C2 22 40 63 0 114.995 2.989 0.012 0.028 0.300 C2 N5 #9 C4 63 40 22 0 114.418 2.412 0.013 0.024 0.300 C4 N5 #9 C2 22 40 63 0 114.418 2.412 0.013 0.024 0.300 C3 N5 #9 C4 22 40 22 5 60.882 3.105 0.012 0.029 0.300 C4 N5 #9 C3 22 40 22 5 60.882 3.105 0.013 0.030 0.300 N5 C3 #10 C4 40 22 22 5 59.584 -1.579 0.012 -0.015 0.300 C4 C3 #10 N5 22 22 40 5 59.584 -1.579 -0.008 0.009 0.300 N5 C3 #10 H1 40 22 5 0 113.039 0.184 0.012 0.002 0.300 H1 C3 #10 N5 5 22 40 0 113.039 0.184 -0.001 0.000 0.100 N5 C3 #10 H2 40 22 5 0 116.717 3.862 0.012 0.036 0.300 H2 C3 #10 N5 5 22 40 0 116.717 3.862 0.000 0.000 0.100 C4 C3 #10 H1 22 22 5 0 118.603 0.728 -0.008 -0.002 0.108 H1 C3 #10 C4 5 22 22 0 118.603 0.728 -0.001 0.000 0.181 C4 C3 #10 H2 22 22 5 0 119.085 1.210 -0.008 -0.003 0.108 H2 C3 #10 C4 5 22 22 0 119.085 1.210 0.000 0.000 0.181 H1 C3 #10 H2 5 22 5 0 116.796 1.858 -0.001 -0.001 0.254 H2 C3 #10 H1 5 22 5 0 116.796 1.858 0.000 0.000 0.254 N5 C4 #11 C3 40 22 22 5 59.534 -1.629 0.013 -0.016 0.300 C3 C4 #11 N5 22 22 40 5 59.534 -1.629 -0.008 0.010 0.300 N5 C4 #11 H3 40 22 5 0 112.865 0.010 0.013 0.000 0.300 H3 C4 #11 N5 5 22 40 0 112.865 0.010 -0.001 0.000 0.100 N5 C4 #11 H4 40 22 5 0 116.535 3.680 0.013 0.036 0.300 H4 C4 #11 N5 5 22 40 0 116.535 3.680 0.000 0.000 0.100 C3 C4 #11 H3 22 22 5 0 118.842 0.967 -0.008 -0.002 0.108 H3 C4 #11 C3 5 22 22 0 118.842 0.967 -0.001 0.000 0.181 C3 C4 #11 H4 22 22 5 0 119.223 1.348 -0.008 -0.003 0.108 H4 C4 #11 C3 5 22 22 0 119.223 1.348 0.000 0.000 0.181 H3 C4 #11 H4 5 22 5 0 116.713 1.775 -0.001 -0.001 0.254 H4 C4 #11 H3 5 22 5 0 116.713 1.775 0.000 0.001 0.254 N1 C5 #12 C6 39 1 1 0 114.096 4.926 0.006 0.044 0.595 C6 C5 #12 N1 1 1 39 0 114.096 4.926 0.018 0.032 0.144 N1 C5 #12 H6 39 1 5 0 106.130 -0.169 0.006 -0.002 0.607 H6 C5 #12 N1 5 1 39 0 106.130 -0.169 0.003 0.000 0.092 N1 C5 #12 H5 39 1 5 0 108.251 1.952 0.006 0.018 0.607 H5 C5 #12 N1 5 1 39 0 108.251 1.952 0.002 0.001 0.092 C6 C5 #12 H6 1 1 5 0 109.869 -0.680 0.018 -0.007 0.227 H6 C5 #12 C6 5 1 1 0 109.869 -0.680 0.003 0.000 0.070 C6 C5 #12 H5 1 1 5 0 110.235 -0.314 0.018 -0.003 0.227 H5 C5 #12 C6 5 1 1 0 110.235 -0.314 0.002 0.000 0.070 H6 C5 #12 H5 5 1 5 0 108.021 -0.815 0.003 -0.001 0.115 H5 C5 #12 H6 5 1 5 0 108.021 -0.815 0.002 -0.001 0.115 C5 C6 #13 C7 1 1 3 0 111.487 3.970 0.018 0.038 0.211 C7 C6 #13 C5 3 1 1 0 111.487 3.970 0.021 0.020 0.092 C5 C6 #13 H7 1 1 5 0 109.991 -0.558 0.018 -0.006 0.227 H7 C6 #13 C5 5 1 1 0 109.991 -0.558 0.002 0.000 0.070 C5 C6 #13 H8 1 1 5 0 110.674 0.125 0.018 0.001 0.227 H8 C6 #13 C5 5 1 1 0 110.674 0.125 0.003 0.000 0.070 C7 C6 #13 H7 3 1 5 0 107.741 -0.644 0.021 -0.005 0.157 H7 C6 #13 C7 5 1 3 0 107.741 -0.644 0.002 0.000 0.115 C7 C6 #13 H8 3 1 5 0 108.956 0.571 0.021 0.005 0.157 H8 C6 #13 C7 5 1 3 0 108.956 0.571 0.003 0.000 0.115 H7 C6 #13 H8 5 1 5 0 107.877 -0.959 0.002 -0.001 0.115 H8 C6 #13 H7 5 1 5 0 107.877 -0.959 0.003 -0.001 0.115 C6 C7 #14 O3 1 3 7 0 121.821 -2.589 0.021 -0.021 0.154 O3 C7 #14 C6 7 3 1 0 121.821 -2.589 0.009 -0.049 0.856 C6 C7 #14 C8 1 3 1 0 116.715 -1.301 0.021 -0.025 0.358 C8 C7 #14 C6 1 3 1 0 116.715 -1.301 0.013 -0.015 0.358 O3 C7 #14 C8 7 3 1 0 121.416 -2.994 0.009 -0.056 0.856 C8 C7 #14 O3 1 3 7 0 121.416 -2.994 0.013 -0.015 0.154 C7 C8 #16 H9 3 1 5 0 109.548 1.163 0.013 0.006 0.157 H9 C8 #16 C7 5 1 3 0 109.548 1.163 0.000 0.000 0.115 C7 C8 #16 H10 3 1 5 0 109.703 1.318 0.013 0.007 0.157 H10 C8 #16 C7 5 1 3 0 109.703 1.318 0.000 0.000 0.115 C7 C8 #16 H11 3 1 5 0 109.584 1.199 0.013 0.006 0.157 H11 C8 #16 C7 5 1 3 0 109.584 1.199 0.000 0.000 0.115 H9 C8 #16 H10 5 1 5 0 108.981 0.145 0.000 0.000 0.115 H10 C8 #16 H9 5 1 5 0 108.981 0.145 0.000 0.000 0.115 H9 C8 #16 H11 5 1 5 0 110.258 1.422 0.000 0.000 0.115 H11 C8 #16 H9 5 1 5 0 110.258 1.422 0.000 0.000 0.115 H10 C8 #16 H11 5 1 5 0 108.748 -0.088 0.000 0.000 0.115 H11 C8 #16 H10 5 1 5 0 108.748 -0.088 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9810 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C2 C5 #12 65 39 63 1 -1.892 0.002 0.020 N2 N1 C5 C2 #5 65 39 1 63 2.045 0.002 0.020 C2 N1 C5 N2 #2 63 39 1 65 -2.229 0.002 0.020 N2 C1 N3 N4 #6 65 64 66 45 0.718 0.000 0.040 N2 C1 N4 N3 #4 65 64 45 66 -0.755 0.000 0.040 N3 C1 N4 N2 #2 66 64 45 65 0.766 0.001 0.040 N1 C2 N3 N5 #9 39 63 66 40 -0.485 0.000 0.050 N1 C2 N5 N3 #4 39 63 40 66 0.532 0.000 0.050 N3 C2 N5 N1 #1 66 63 40 39 -0.605 0.000 0.050 C1 N4 O1 O2 #8 64 45 32 32 0.000 0.000 0.150 C1 N4 O2 O1 #7 64 45 32 32 0.000 0.000 0.150 O1 N4 O2 C1 #3 32 45 32 64 0.000 0.000 0.150 C2 N5 C3 C4 #11 63 40 22 22 57.459 -0.362 -0.005 C2 N5 C4 C3 #10 63 40 22 22 -57.046 -0.357 -0.005 C3 N5 C4 C2 #5 22 40 22 63 60.996 -0.408 -0.005 C6 C7 O3 C8 #16 1 3 7 1 -2.229 0.016 0.146 C6 C7 C8 O3 #15 1 3 1 7 2.120 0.014 0.146 O3 C7 C8 C6 #13 7 3 1 1 -2.219 0.016 0.146 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0723 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 N3 39 65 64 66 0 -1.943 0.008 0.000 7.000 0.000 N1 N2 #2 C1 #3 N4 39 65 64 45 0 178.897 0.003 0.000 7.000 0.000 N1 C2 #5 N3 #4 C1 39 63 66 64 0 0.643 0.001 0.000 7.000 0.000 N1 C2 #5 N5 #9 C3 39 63 40 22 0 -150.522 0.872 0.000 3.600 0.000 N1 C2 #5 N5 #9 C4 39 63 40 22 0 141.687 1.384 0.000 3.600 0.000 N1 C5 #12 C6 #13 C7 39 1 1 3 0 62.846 0.002 0.000 0.000 0.300 N1 C5 #12 C6 #13 H7 39 1 1 5 0 -177.704 0.001 0.000 0.000 0.278 N1 C5 #12 C6 #13 H8 39 1 1 5 0 -58.598 0.000 0.000 0.000 0.278 N2 N1 #1 C2 #5 N3 65 39 63 66 0 -1.946 0.005 0.000 4.000 0.000 N2 N1 #1 C2 #5 N5 65 39 63 40 0 177.491 0.008 0.000 4.000 0.000 N2 N1 #1 C5 #12 C6 65 39 1 1 0 34.938 0.000 0.000 0.000 0.000 N2 N1 #1 C5 #12 H6 65 39 1 5 0 -86.188 0.000 0.000 0.000 0.000 N2 N1 #1 C5 #12 H5 65 39 1 5 0 158.061 0.000 0.000 0.000 0.000 N2 C1 #3 N3 #4 C2 65 64 66 63 0 0.868 0.002 0.000 7.000 0.000 N2 C1 #3 N4 #6 O1 65 64 45 32 0 -3.382 0.006 0.000 1.800 0.000 N2 C1 #3 N4 #6 O2 65 64 45 32 0 176.621 0.006 0.000 1.800 0.000 C1 N2 #2 N1 #1 C2 64 65 39 63 0 2.254 0.006 0.000 4.000 0.000 C1 N2 #2 N1 #1 C5 64 65 39 1 0 -179.944 0.000 0.000 4.000 0.000 C1 N3 #4 C2 #5 N5 64 66 63 40 0 -178.718 0.004 0.000 7.000 0.000 N3 C1 #3 N4 #6 O1 66 64 45 32 0 177.514 0.003 0.000 1.800 0.000 N3 C1 #3 N4 #6 O2 66 64 45 32 0 -2.483 0.003 0.000 1.800 0.000 N3 C2 #5 N1 #1 C5 66 63 39 1 0 -179.550 0.000 0.000 4.000 0.000 N3 C2 #5 N5 #9 C3 66 63 40 22 0 28.777 0.834 0.000 3.600 0.000 N3 C2 #5 N5 #9 C4 66 63 40 22 0 -39.014 1.427 0.000 3.600 0.000 C2 N1 #1 C5 #12 C6 63 39 1 1 0 -147.652 -0.054 0.000 -0.080 -0.056 C2 N1 #1 C5 #12 H6 63 39 1 5 0 91.222 -0.060 0.000 0.000 -0.113 C2 N1 #1 C5 #12 H5 63 39 1 5 0 -24.530 -0.072 0.000 0.000 -0.113 C2 N3 #4 C1 #3 N4 63 66 64 45 0 -179.984 0.000 0.000 7.000 0.000 C2 N5 #9 C3 #10 C4 63 40 22 22 0 -105.213 0.255 0.000 0.000 0.297 C2 N5 #9 C3 #10 H1 63 40 22 5 0 144.080 0.194 0.000 0.000 0.297 C2 N5 #9 C3 #10 H2 63 40 22 5 0 4.395 0.293 0.000 0.000 0.297 C2 N5 #9 C4 #11 C3 63 40 22 22 0 106.158 0.260 0.000 0.000 0.297 C2 N5 #9 C4 #11 H3 63 40 22 5 0 -142.782 0.203 0.000 0.000 0.297 C2 N5 #9 C4 #11 H4 63 40 22 5 0 -3.681 0.294 0.000 0.000 0.297 N5 C2 #5 N1 #1 C5 40 63 39 1 0 -0.112 0.000 0.000 4.000 0.000 N5 C3 #10 C4 #11 H3 40 22 22 5 0 -100.993 0.182 0.000 0.000 0.236 N5 C3 #10 C4 #11 H4 40 22 22 5 0 105.356 0.203 0.000 0.000 0.236 N5 C4 #11 C3 #10 H1 40 22 22 5 0 101.349 0.184 0.000 0.000 0.236 N5 C4 #11 C3 #10 H2 40 22 22 5 0 -105.664 0.204 0.000 0.000 0.236 C3 N5 #9 C4 #11 H3 22 40 22 5 0 111.060 0.281 0.000 0.000 0.297 C3 N5 #9 C4 #11 H4 22 40 22 5 0 -109.839 0.276 0.000 0.000 0.297 C4 N5 #9 C3 #10 H1 22 40 22 5 0 -110.707 0.280 0.000 0.000 0.297 C4 N5 #9 C3 #10 H2 22 40 22 5 0 109.608 0.276 0.000 0.000 0.297 C5 C6 #13 C7 #14 O3 1 1 3 7 0 24.611 1.019 0.825 0.139 0.325 C5 C6 #13 C7 #14 C8 1 1 3 1 0 -157.885 0.192 0.103 0.177 0.545 C6 C7 #14 C8 #16 H9 1 3 1 5 0 -60.288 0.010 -0.073 0.085 0.531 C6 C7 #14 C8 #16 H10 1 3 1 5 0 -179.877 0.000 -0.073 0.085 0.531 C6 C7 #14 C8 #16 H11 1 3 1 5 0 60.797 0.011 -0.073 0.085 0.531 C7 C6 #13 C5 #12 H6 3 1 1 5 0 -178.127 0.000 -0.256 0.058 0.000 C7 C6 #13 C5 #12 H5 3 1 1 5 0 -59.193 -0.151 -0.256 0.058 0.000 O3 C7 #14 C6 #13 H7 7 3 1 5 0 -96.165 -0.894 0.659 -1.407 0.308 O3 C7 #14 C6 #13 H8 7 3 1 5 0 147.048 -0.186 0.659 -1.407 0.308 O3 C7 #14 C8 #16 H9 7 3 1 5 0 117.227 -0.627 0.659 -1.407 0.308 O3 C7 #14 C8 #16 H10 7 3 1 5 0 -2.362 0.963 0.659 -1.407 0.308 O3 C7 #14 C8 #16 H11 7 3 1 5 0 -121.687 -0.555 0.659 -1.407 0.308 C8 C7 #14 C6 #13 H7 1 3 1 5 0 81.339 0.190 -0.073 0.085 0.531 C8 C7 #14 C6 #13 H8 1 3 1 5 0 -35.448 0.153 -0.073 0.085 0.531 H1 C3 #10 C4 #11 H3 5 22 22 5 0 0.356 0.236 0.000 0.000 0.236 H1 C3 #10 C4 #11 H4 5 22 22 5 0 -153.295 0.098 0.000 0.000 0.236 H2 C3 #10 C4 #11 H3 5 22 22 5 0 153.343 0.097 0.000 0.000 0.236 H2 C3 #10 C4 #11 H4 5 22 22 5 0 -0.308 0.236 0.000 0.000 0.236 H6 C5 #12 C6 #13 H7 5 1 1 5 0 -58.677 -0.795 0.284 -1.386 0.314 H6 C5 #12 C6 #13 H8 5 1 1 5 0 60.429 -0.836 0.284 -1.386 0.314 H7 C6 #13 C5 #12 H5 5 1 1 5 0 60.258 -0.832 0.284 -1.386 0.314 H8 C6 #13 C5 #12 H5 5 1 1 5 0 179.363 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 6.1012 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 93.883 14.233 37.502 -23.268 77.637 2.013 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #6 N1 #1 3.483 0.047 0.406 -0.359 21.273 4.006 0.072 N4 #6 C2 #5 3.509 0.098 0.488 -0.390 18.191 4.115 0.069 O1 #7 N1 #1 4.023 -0.065 0.037 -0.101 -13.311 3.823 0.071 O1 #7 N2 #2 2.737 1.674 2.813 -1.140 32.850 3.767 0.072 O1 #7 N3 #4 3.576 -0.074 0.087 -0.161 20.193 3.620 0.074 O1 #7 C2 #5 4.406 -0.048 0.016 -0.063 -10.482 3.955 0.064 O2 #8 N1 #1 4.361 -0.047 0.013 -0.060 -12.293 3.823 0.071 O2 #8 N2 #2 3.530 -0.057 0.163 -0.220 25.567 3.767 0.072 O2 #8 N3 #4 2.762 0.915 1.770 -0.855 26.033 3.620 0.074 O2 #8 C2 #5 4.022 -0.063 0.052 -0.115 -11.471 3.955 0.064 N5 #9 N2 #2 3.533 -0.030 0.240 -0.270 20.730 3.890 0.072 N5 #9 C1 #3 3.453 0.101 0.487 -0.387 -17.853 4.055 0.068 C3 #10 N1 #1 3.624 -0.031 0.229 -0.259 -0.660 3.984 0.070 C3 #10 C1 #3 4.180 -0.066 0.051 -0.117 -1.448 4.095 0.067 C3 #10 N3 #4 2.918 0.818 1.585 -0.767 1.471 3.823 0.067 C4 #11 N1 #1 3.581 -0.016 0.264 -0.280 -0.668 3.984 0.070 C4 #11 C1 #3 4.191 -0.065 0.050 -0.115 -1.444 4.095 0.067 C4 #11 N3 #4 2.952 0.694 1.406 -0.713 1.454 3.823 0.067 C5 #12 C1 #3 3.473 0.096 0.472 -0.376 10.751 4.075 0.067 C5 #12 N3 #4 3.605 -0.059 0.129 -0.188 -9.845 3.795 0.067 C5 #12 N5 #9 2.957 0.988 1.847 -0.859 -8.934 3.914 0.070 C5 #12 C3 #10 4.323 -0.055 0.022 -0.076 -0.602 3.961 0.068 C5 #12 C4 #11 4.253 -0.058 0.027 -0.085 -0.611 3.961 0.068 C6 #13 N2 #2 2.876 1.415 2.441 -1.027 -3.670 3.914 0.070 C6 #13 C1 #3 4.125 -0.066 0.057 -0.123 2.887 4.075 0.067 C6 #13 C2 #5 3.769 -0.044 0.177 -0.221 1.076 4.075 0.067 C6 #13 N5 #9 4.341 -0.053 0.018 -0.071 -1.947 3.914 0.070 C7 #14 N1 #1 3.029 0.904 1.728 -0.824 11.377 3.984 0.070 C7 #14 N2 #2 3.304 0.157 0.593 -0.437 -31.355 3.938 0.070 C7 #14 C1 #3 4.321 -0.061 0.033 -0.094 20.252 4.095 0.067 C7 #14 C2 #5 4.061 -0.067 0.075 -0.141 9.790 4.095 0.067 O3 #15 N1 #1 3.129 0.204 0.666 -0.462 -18.695 3.776 0.068 O3 #15 N2 #2 3.687 -0.070 0.078 -0.148 35.803 3.717 0.070 O3 #15 C1 #3 4.426 -0.042 0.012 -0.055 -25.164 3.916 0.061 O3 #15 C2 #5 3.784 -0.058 0.094 -0.152 -13.356 3.916 0.061 O3 #15 N5 #9 4.116 -0.053 0.019 -0.072 19.172 3.717 0.070 O3 #15 C5 #12 2.796 1.109 1.995 -0.886 -12.752 3.747 0.067 C8 #16 N1 #1 4.248 -0.060 0.028 -0.088 1.480 3.961 0.070 C8 #16 N2 #2 4.116 -0.064 0.036 -0.100 -3.437 3.914 0.070 C8 #16 C5 #12 3.862 -0.067 0.087 -0.154 0.993 3.938 0.068 H1 #17 C2 #5 3.255 0.028 0.161 -0.133 2.038 3.793 0.025 H2 #18 N1 #1 3.828 -0.026 0.014 -0.040 2.689 3.633 0.028 H2 #18 C1 #3 3.866 -0.024 0.019 -0.043 5.046 3.793 0.025 H2 #18 N3 #4 2.595 0.360 0.723 -0.363 -7.096 3.368 0.034 H2 #18 C2 #5 2.548 1.327 1.965 -0.638 2.593 3.793 0.025 H3 #19 C2 #5 3.244 0.032 0.168 -0.136 2.045 3.793 0.025 H3 #19 H1 #17 2.530 0.031 0.154 -0.122 0.965 2.970 0.022 H3 #19 H2 #18 3.137 -0.020 0.011 -0.030 0.782 2.970 0.022 H4 #20 N1 #1 3.754 -0.027 0.019 -0.046 2.741 3.633 0.028 H4 #20 C1 #3 3.883 -0.024 0.018 -0.042 5.024 3.793 0.025 H4 #20 N3 #4 2.657 0.251 0.563 -0.312 -6.933 3.368 0.034 H4 #20 C2 #5 2.534 1.404 2.066 -0.662 2.607 3.793 0.025 H4 #20 H1 #17 3.136 -0.020 0.011 -0.030 0.782 2.970 0.022 H4 #20 H2 #18 2.546 0.026 0.143 -0.118 0.959 2.970 0.022 H6 #21 N2 #2 2.877 0.150 0.388 -0.238 0.000 3.563 0.030 H6 #21 C1 #3 3.904 -0.024 0.017 -0.041 0.000 3.793 0.025 H6 #21 C2 #5 3.018 0.160 0.377 -0.217 0.000 3.793 0.025 H6 #21 N5 #9 3.337 -0.023 0.068 -0.091 0.000 3.563 0.030 H6 #21 C7 #14 3.459 -0.025 0.051 -0.076 0.000 3.633 0.027 H7 #22 N1 #1 3.428 -0.024 0.059 -0.083 0.000 3.633 0.028 H7 #22 O3 #15 2.941 -0.006 0.141 -0.147 0.000 3.280 0.036 H7 #22 C8 #16 2.974 0.090 0.284 -0.194 0.000 3.599 0.028 H7 #22 H6 #21 2.487 0.051 0.188 -0.137 0.000 2.970 0.022 H8 #23 N1 #1 2.769 0.357 0.687 -0.330 0.000 3.633 0.028 H8 #23 N2 #2 2.642 0.536 0.948 -0.412 0.000 3.563 0.030 H8 #23 C1 #3 3.974 -0.023 0.013 -0.036 0.000 3.793 0.025 H8 #23 O3 #15 3.214 -0.036 0.047 -0.083 0.000 3.280 0.036 H8 #23 C8 #16 2.663 0.519 0.913 -0.394 0.000 3.599 0.028 H8 #23 H6 #21 2.508 0.040 0.170 -0.129 0.000 2.970 0.022 H9 #24 C6 #13 2.831 0.220 0.486 -0.266 0.000 3.599 0.028 H9 #24 O3 #15 3.077 -0.029 0.081 -0.110 0.000 3.280 0.036 H9 #24 H7 #22 2.836 -0.020 0.039 -0.058 0.000 2.970 0.022 H9 #24 H8 #23 2.904 -0.021 0.029 -0.050 0.000 2.970 0.022 H10 #25 C6 #13 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H10 #25 O3 #15 2.516 0.415 0.818 -0.403 0.000 3.280 0.036 H11 #26 N2 #2 3.727 -0.028 0.017 -0.044 0.000 3.563 0.030 H11 #26 C6 #13 2.836 0.215 0.478 -0.263 0.000 3.599 0.028 H11 #26 O3 #15 3.101 -0.031 0.074 -0.104 0.000 3.280 0.036 H11 #26 H8 #23 2.513 0.038 0.166 -0.128 0.000 2.970 0.022 H5 #27 N2 #2 3.294 -0.020 0.080 -0.099 0.000 3.563 0.030 H5 #27 C2 #5 2.678 0.790 1.255 -0.465 0.000 3.793 0.025 H5 #27 N5 #9 2.593 0.676 1.140 -0.464 0.000 3.563 0.030 H5 #27 C4 #11 3.749 -0.026 0.018 -0.045 0.000 3.633 0.027 H5 #27 C7 #14 2.757 0.365 0.692 -0.328 0.000 3.633 0.027 H5 #27 O3 #15 2.617 0.226 0.539 -0.313 0.000 3.280 0.036 H5 #27 H7 #22 2.502 0.043 0.175 -0.132 0.000 2.970 0.022 H5 #27 H8 #23 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(P-TOLYLSULFONYL)-4,5-DICYANO-1,3,2-DITHIAZOLE 981051421 New Structure Name/Conformational Index: VAJFAN RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 16 PI PAIR ON SP2-N 12 PI PAIR ON O OR S 15 SUBRING 1 has 8 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CSP C2 #2 C=C C3 #3 C=C C4 #4 CSP C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB C11 #11 CR N1 #12 NSO2 N2 #13 NSP N3 #14 NSP S1 #15 S S2 #16 S S3 #17 SO2N O1 #18 O2S O2 #19 O2S H1 #20 HC H2 #21 HC H3 #22 HC H4 #23 HC H5 #24 HC H6 #25 HC H7 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 4 C2 #2 2 C3 #3 2 C4 #4 4 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 C11 #11 1 N1 #12 43 N2 #13 42 N3 #14 42 S1 #15 15 S2 #16 15 S3 #17 18 O1 #18 32 O2 #19 32 H1 #20 5 H2 #21 5 H3 #22 5 H4 #23 5 H5 #24 5 H6 #25 5 H7 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 N1 #12 0.000 N2 #13 0.000 N3 #14 0.000 S1 #15 0.000 S2 #16 0.000 S3 #17 0.000 O1 #18 0.000 O2 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.492 C2 #2 0.166 C3 #3 0.166 C4 #4 0.492 C5 #5 -0.009 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.143 C9 #9 -0.150 C10 #10 -0.150 C11 #11 0.143 N1 #12 -0.318 N2 #13 -0.557 N3 #14 -0.557 S1 #15 -0.011 S2 #16 -0.011 S3 #17 1.447 O1 #18 -0.650 O2 #19 -0.650 H1 #20 0.150 H2 #21 0.150 H3 #22 0.150 H4 #23 0.150 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 50.90006 Bond Stretching 1.66765 Angle Bending 10.62353 Out-of-Plane Bending 0.02890 Stretch-Bend 0.39787 Bond Torsion Rotatable Bonds -6.07577 Ring Bonds 1.91584 Total Torsion -4.15993 Nonbonded vdW Repulsion 56.31058 vdW Attraction -35.82570 Net vdW 20.48488 Electrostatic 21.85716 RMS gradient = 4.13E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 4 2 1 1.421 1.415 0.006 0.013 5.657 C1 #1 N2 #13 4 42 0 1.159 1.160 -0.001 0.000 16.582 C2 #2 C3 #3 2 2 0 1.333 1.333 0.000 0.000 9.505 C2 #2 S1 #15 2 15 0 1.731 1.720 0.011 0.031 3.896 C3 #3 C4 #4 2 4 1 1.421 1.415 0.006 0.014 5.657 C3 #3 S2 #16 2 15 0 1.731 1.720 0.011 0.031 3.896 C4 #4 N3 #14 4 42 0 1.159 1.160 -0.001 0.000 16.582 C5 #5 C6 #6 37 37 0 1.398 1.374 0.024 0.220 5.573 C5 #5 C10 #10 37 37 0 1.398 1.374 0.024 0.219 5.573 C5 #5 S3 #17 37 18 0 1.788 1.770 0.018 0.073 3.281 C6 #6 C7 #7 37 37 0 1.395 1.374 0.021 0.168 5.573 C6 #6 H1 #20 37 5 0 1.089 1.084 0.005 0.008 5.306 C7 #7 C8 #8 37 37 0 1.401 1.374 0.027 0.283 5.573 C7 #7 H2 #21 37 5 0 1.089 1.084 0.005 0.010 5.306 C8 #8 C9 #9 37 37 0 1.401 1.374 0.027 0.283 5.573 C8 #8 C11 #11 37 1 0 1.502 1.486 0.016 0.085 4.957 C9 #9 C10 #10 37 37 0 1.395 1.374 0.021 0.169 5.573 C9 #9 H3 #22 37 5 0 1.089 1.084 0.005 0.010 5.306 C10 #10 H4 #23 37 5 0 1.089 1.084 0.005 0.008 5.306 C11 #11 H5 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #11 H6 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C11 #11 H7 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 N1 #12 S1 #15 43 15 0 1.712 1.717 -0.005 0.006 3.221 N1 #12 S2 #16 43 15 0 1.712 1.717 -0.005 0.006 3.221 N1 #12 S3 #17 43 18 0 1.720 1.710 0.010 0.025 3.301 S3 #17 O1 #18 18 32 0 1.451 1.450 0.001 0.001 10.748 S3 #17 O2 #19 18 32 0 1.451 1.450 0.001 0.001 10.748 TOTAL BOND STRAIN ENERGY = 1.6676 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N2 2 4 42 1 179.815 180.000 -0.185 0.000 0.474 C1 C2 #2 C3 4 2 2 1 123.925 121.053 2.872 0.160 0.902 C1 C2 #2 S1 4 2 15 1 120.770 122.447 -1.677 0.056 0.906 C3 C2 #2 S1 2 2 15 0 115.302 121.553 -6.251 0.832 0.931 C2 C3 #3 C4 2 2 4 1 123.925 121.053 2.872 0.160 0.902 C2 C3 #3 S2 2 2 15 0 115.304 121.553 -6.249 0.832 0.931 C4 C3 #3 S2 4 2 15 1 120.768 122.447 -1.679 0.057 0.906 C3 C4 #4 N3 2 4 42 1 179.809 180.000 -0.191 0.000 0.474 C6 C5 #5 C10 37 37 37 0 120.603 119.977 0.626 0.006 0.669 C6 C5 #5 S3 37 37 18 0 119.689 113.991 5.698 0.703 1.029 C10 C5 #5 S3 37 37 18 0 119.692 113.991 5.701 0.704 1.029 C5 C6 #6 C7 37 37 37 0 119.468 119.977 -0.509 0.004 0.669 C5 C6 #6 H1 37 37 5 0 121.124 120.571 0.553 0.004 0.563 C7 C6 #6 H1 37 37 5 0 119.408 120.571 -1.163 0.017 0.563 C6 C7 #7 C8 37 37 37 0 120.454 119.977 0.477 0.003 0.669 C6 C7 #7 H2 37 37 5 0 119.381 120.571 -1.190 0.018 0.563 C8 C7 #7 H2 37 37 5 0 120.164 120.571 -0.407 0.002 0.563 C7 C8 #8 C9 37 37 37 0 119.415 119.977 -0.562 0.005 0.669 C7 C8 #8 C11 37 37 1 0 120.246 120.419 -0.173 0.001 0.803 C9 C8 #8 C11 37 37 1 0 120.246 120.419 -0.173 0.001 0.803 C8 C9 #9 C10 37 37 37 0 120.453 119.977 0.476 0.003 0.669 C8 C9 #9 H3 37 37 5 0 120.161 120.571 -0.410 0.002 0.563 C10 C9 #9 H3 37 37 5 0 119.385 120.571 -1.186 0.018 0.563 C5 C10 #10 C9 37 37 37 0 119.469 119.977 -0.508 0.004 0.669 C5 C10 #10 H4 37 37 5 0 121.127 120.571 0.556 0.004 0.563 C9 C10 #10 H4 37 37 5 0 119.404 120.571 -1.167 0.017 0.563 C8 C11 #11 H5 37 1 5 0 110.856 109.491 1.365 0.025 0.627 C8 C11 #11 H6 37 1 5 0 110.858 109.491 1.367 0.025 0.627 C8 C11 #11 H7 37 1 5 0 109.988 109.491 0.497 0.003 0.627 H5 C11 #11 H6 5 1 5 0 107.227 108.836 -1.609 0.030 0.516 H5 C11 #11 H7 5 1 5 0 108.918 108.836 0.082 0.000 0.516 H6 C11 #11 H7 5 1 5 0 108.919 108.836 0.083 0.000 0.516 S1 N1 #12 S2 15 43 15 0 110.475 103.008 7.467 1.805 1.558 S1 N1 #12 S3 15 43 18 0 116.222 108.458 7.764 1.761 1.409 S2 N1 #12 S3 15 43 18 0 116.226 108.458 7.768 1.763 1.409 C2 S1 #15 N1 2 15 43 0 93.675 90.872 2.803 0.289 1.709 C3 S2 #16 N1 2 15 43 0 93.674 90.872 2.802 0.288 1.709 C5 S3 #17 N1 37 18 43 0 104.540 99.200 5.340 0.852 1.416 C5 S3 #17 O1 37 18 32 0 106.692 105.280 1.412 0.065 1.497 C5 S3 #17 O2 37 18 32 0 106.693 105.280 1.413 0.065 1.497 N1 S3 #17 O1 43 18 32 0 108.921 108.548 0.373 0.005 1.569 N1 S3 #17 O2 43 18 32 0 108.924 108.548 0.376 0.005 1.569 O1 S3 #17 O2 32 18 32 0 119.972 120.924 -0.952 0.031 1.569 TOTAL ANGLE STRAIN ENERGY = 10.6235 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 C2 #2 C3 4 2 2 2 123.925 2.872 0.006 0.012 0.300 C3 C2 #2 C1 2 2 4 2 123.925 2.872 0.000 0.001 0.300 C1 C2 #2 S1 4 2 15 1 120.770 -1.677 0.006 -0.007 0.300 S1 C2 #2 C1 15 2 4 1 120.770 -1.677 0.011 -0.022 0.500 C3 C2 #2 S1 2 2 15 0 115.302 -6.251 0.000 -0.002 0.300 S1 C2 #2 C3 15 2 2 0 115.302 -6.251 0.011 -0.083 0.500 C2 C3 #3 C4 2 2 4 2 123.925 2.872 0.000 0.001 0.300 C4 C3 #3 C2 4 2 2 2 123.925 2.872 0.006 0.013 0.300 C2 C3 #3 S2 2 2 15 0 115.304 -6.249 0.000 -0.002 0.300 S2 C3 #3 C2 15 2 2 0 115.304 -6.249 0.011 -0.083 0.500 C4 C3 #3 S2 4 2 15 1 120.768 -1.679 0.006 -0.007 0.300 S2 C3 #3 C4 15 2 4 1 120.768 -1.679 0.011 -0.022 0.500 C6 C5 #5 C10 37 37 37 0 120.603 0.626 0.024 -0.016 -0.411 C10 C5 #5 C6 37 37 37 0 120.603 0.626 0.024 -0.015 -0.411 C6 C5 #5 S3 37 37 18 0 119.689 5.698 0.024 0.103 0.300 S3 C5 #5 C6 18 37 37 0 119.689 5.698 0.018 0.128 0.500 C10 C5 #5 S3 37 37 18 0 119.692 5.701 0.024 0.103 0.300 S3 C5 #5 C10 18 37 37 0 119.692 5.701 0.018 0.128 0.500 C5 C6 #6 C7 37 37 37 0 119.468 -0.509 0.024 0.013 -0.411 C7 C6 #6 C5 37 37 37 0 119.468 -0.509 0.021 0.011 -0.411 C5 C6 #6 H1 37 37 5 0 121.124 0.553 0.024 0.008 0.250 H1 C6 #6 C5 5 37 37 0 121.124 0.553 0.005 0.002 0.279 C7 C6 #6 H1 37 37 5 0 119.408 -1.163 0.021 -0.015 0.250 H1 C6 #6 C7 5 37 37 0 119.408 -1.163 0.005 -0.004 0.279 C6 C7 #7 C8 37 37 37 0 120.454 0.477 0.021 -0.010 -0.411 C8 C7 #7 C6 37 37 37 0 120.454 0.477 0.027 -0.013 -0.411 C6 C7 #7 H2 37 37 5 0 119.381 -1.190 0.021 -0.016 0.250 H2 C7 #7 C6 5 37 37 0 119.381 -1.190 0.005 -0.004 0.279 C8 C7 #7 H2 37 37 5 0 120.164 -0.407 0.027 -0.007 0.250 H2 C7 #7 C8 5 37 37 0 120.164 -0.407 0.005 -0.001 0.279 C7 C8 #8 C9 37 37 37 0 119.415 -0.562 0.027 0.016 -0.411 C9 C8 #8 C7 37 37 37 0 119.415 -0.562 0.027 0.016 -0.411 C7 C8 #8 C11 37 37 1 0 120.246 -0.173 0.027 -0.004 0.311 C11 C8 #8 C7 1 37 37 0 120.246 -0.173 0.016 -0.003 0.485 C9 C8 #8 C11 37 37 1 0 120.246 -0.173 0.027 -0.004 0.311 C11 C8 #8 C9 1 37 37 0 120.246 -0.173 0.016 -0.003 0.485 C8 C9 #9 C10 37 37 37 0 120.453 0.476 0.027 -0.013 -0.411 C10 C9 #9 C8 37 37 37 0 120.453 0.476 0.021 -0.010 -0.411 C8 C9 #9 H3 37 37 5 0 120.161 -0.410 0.027 -0.007 0.250 H3 C9 #9 C8 5 37 37 0 120.161 -0.410 0.005 -0.001 0.279 C10 C9 #9 H3 37 37 5 0 119.385 -1.186 0.021 -0.016 0.250 H3 C9 #9 C10 5 37 37 0 119.385 -1.186 0.005 -0.004 0.279 C5 C10 #10 C9 37 37 37 0 119.469 -0.508 0.024 0.013 -0.411 C9 C10 #10 C5 37 37 37 0 119.469 -0.508 0.021 0.011 -0.411 C5 C10 #10 H4 37 37 5 0 121.127 0.556 0.024 0.008 0.250 H4 C10 #10 C5 5 37 37 0 121.127 0.556 0.005 0.002 0.279 C9 C10 #10 H4 37 37 5 0 119.404 -1.167 0.021 -0.015 0.250 H4 C10 #10 C9 5 37 37 0 119.404 -1.167 0.005 -0.004 0.279 C8 C11 #11 H5 37 1 5 0 110.856 1.365 0.016 0.015 0.287 H5 C11 #11 C8 5 1 37 0 110.856 1.365 0.002 0.001 0.074 C8 C11 #11 H6 37 1 5 0 110.858 1.367 0.016 0.015 0.287 H6 C11 #11 C8 5 1 37 0 110.858 1.367 0.002 0.001 0.074 C8 C11 #11 H7 37 1 5 0 109.988 0.497 0.016 0.006 0.287 H7 C11 #11 C8 5 1 37 0 109.988 0.497 0.001 0.000 0.074 H5 C11 #11 H6 5 1 5 0 107.227 -1.609 0.002 -0.001 0.115 H6 C11 #11 H5 5 1 5 0 107.227 -1.609 0.002 -0.001 0.115 H5 C11 #11 H7 5 1 5 0 108.918 0.082 0.002 0.000 0.115 H7 C11 #11 H5 5 1 5 0 108.918 0.082 0.001 0.000 0.115 H6 C11 #11 H7 5 1 5 0 108.919 0.083 0.002 0.000 0.115 H7 C11 #11 H6 5 1 5 0 108.919 0.083 0.001 0.000 0.115 S1 N1 #12 S2 15 43 15 0 110.475 7.467 -0.005 -0.048 0.500 S2 N1 #12 S1 15 43 15 0 110.475 7.467 -0.005 -0.048 0.500 S1 N1 #12 S3 15 43 18 0 116.222 7.764 -0.005 -0.050 0.500 S3 N1 #12 S1 18 43 15 0 116.222 7.764 0.010 0.102 0.500 S2 N1 #12 S3 15 43 18 0 116.226 7.768 -0.005 -0.050 0.500 S3 N1 #12 S2 18 43 15 0 116.226 7.768 0.010 0.102 0.500 C2 S1 #15 N1 2 15 43 0 93.675 2.803 0.011 0.022 0.300 N1 S1 #15 C2 43 15 2 0 93.675 2.803 -0.005 -0.011 0.300 C3 S2 #16 N1 2 15 43 0 93.674 2.802 0.011 0.022 0.300 N1 S2 #16 C3 43 15 2 0 93.674 2.802 -0.005 -0.011 0.300 C5 S3 #17 N1 37 18 43 0 104.540 5.340 0.018 0.072 0.300 N1 S3 #17 C5 43 18 37 0 104.540 5.340 0.010 0.042 0.300 C5 S3 #17 O1 37 18 32 0 106.692 1.412 0.018 0.019 0.300 O1 S3 #17 C5 32 18 37 0 106.692 1.412 0.001 0.001 0.300 C5 S3 #17 O2 37 18 32 0 106.693 1.413 0.018 0.019 0.300 O2 S3 #17 C5 32 18 37 0 106.693 1.413 0.001 0.001 0.300 N1 S3 #17 O1 43 18 32 0 108.921 0.373 0.010 0.003 0.281 O1 S3 #17 N1 32 18 43 0 108.921 0.373 0.001 0.000 0.384 N1 S3 #17 O2 43 18 32 0 108.924 0.376 0.010 0.003 0.281 O2 S3 #17 N1 32 18 43 0 108.924 0.376 0.001 0.000 0.384 O1 S3 #17 O2 32 18 32 0 119.972 -0.952 0.001 -0.001 0.404 O2 S3 #17 O1 32 18 32 0 119.972 -0.952 0.001 -0.001 0.404 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3979 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 C3 S1 #15 4 2 2 15 0.525 0.000 0.020 C1 C2 S1 C3 #3 4 2 15 2 -0.507 0.000 0.020 C3 C2 S1 C1 #1 2 2 15 4 0.481 0.000 0.020 C2 C3 C4 S2 #16 2 2 4 15 0.529 0.000 0.020 C2 C3 S2 C4 #4 2 2 15 4 -0.485 0.000 0.020 C4 C3 S2 C2 #2 4 2 15 2 0.510 0.000 0.020 C6 C5 C10 S3 #17 37 37 37 18 -1.255 0.001 0.035 C6 C5 S3 C10 #10 37 37 18 37 1.244 0.001 0.035 C10 C5 S3 C6 #6 37 37 18 37 -1.244 0.001 0.035 C5 C6 C7 H1 #20 37 37 37 5 0.000 0.000 0.015 C5 C6 H1 C7 #7 37 37 5 37 0.000 0.000 0.015 C7 C6 H1 C5 #5 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H2 #21 37 37 37 5 0.348 0.000 0.015 C6 C7 H2 C8 #8 37 37 5 37 -0.344 0.000 0.015 C8 C7 H2 C6 #6 37 37 5 37 0.346 0.000 0.015 C7 C8 C9 C11 #11 37 37 37 1 3.029 0.008 0.040 C7 C8 C11 C9 #9 37 37 1 37 -3.055 0.008 0.040 C9 C8 C11 C7 #7 37 37 1 37 3.055 0.008 0.040 C8 C9 C10 H3 #22 37 37 37 5 0.346 0.000 0.015 C8 C9 H3 C10 #10 37 37 5 37 -0.344 0.000 0.015 C10 C9 H3 C8 #8 37 37 5 37 0.342 0.000 0.015 C5 C10 C9 H4 #23 37 37 37 5 0.000 0.000 0.015 C5 C10 H4 C9 #9 37 37 5 37 0.000 0.000 0.015 C9 C10 H4 C5 #5 37 37 5 37 0.000 0.000 0.015 S1 N1 S2 S3 #17 15 43 15 18 -39.196 0.000 0.000 S1 N1 S3 S2 #16 15 43 18 15 41.297 0.000 0.000 S2 N1 S3 S1 #15 15 43 18 15 -41.299 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0289 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 4 2 2 4 0 -0.003 0.000 0.000 12.000 0.000 C1 C2 #2 C3 #3 S2 4 2 2 15 0 -179.419 0.001 0.000 12.000 0.000 C1 C2 #2 S1 #15 N1 4 2 15 43 2 -160.771 0.154 0.000 1.423 0.000 C2 C3 #3 S2 #16 N1 2 2 15 43 0 -19.792 0.163 0.000 1.423 0.000 C2 S1 #15 N1 #12 S2 2 15 43 15 0 -32.469 0.185 0.000 0.000 0.424 C2 S1 #15 N1 #12 S3 2 15 43 18 0 102.744 0.343 0.000 0.000 0.424 C3 C2 #2 S1 #15 N1 2 2 15 43 0 19.789 0.163 0.000 1.423 0.000 C3 S2 #16 N1 #12 S1 2 15 43 15 0 32.469 0.185 0.000 0.000 0.424 C3 S2 #16 N1 #12 S3 2 15 43 18 0 -102.742 0.343 0.000 0.000 0.424 C4 C3 #3 C2 #2 S1 4 2 2 15 0 179.417 0.001 0.000 12.000 0.000 C4 C3 #3 S2 #16 N1 4 2 15 43 2 160.773 0.154 0.000 1.423 0.000 C5 C6 #6 C7 #7 C8 37 37 37 37 0 -0.713 0.001 0.000 7.000 0.000 C5 C6 #6 C7 #7 H2 37 37 37 5 0 179.685 0.000 0.000 7.000 0.000 C5 C10 #10 C9 #9 C8 37 37 37 37 0 0.710 0.001 0.000 7.000 0.000 C5 C10 #10 C9 #9 H3 37 37 37 5 0 -179.687 0.000 0.000 7.000 0.000 C5 S3 #17 N1 #12 S1 37 18 43 15 0 -66.319 0.009 0.000 0.000 0.350 C5 S3 #17 N1 #12 S2 37 18 43 15 0 66.315 0.009 0.000 0.000 0.350 C6 C5 #5 C10 #10 C9 37 37 37 37 0 -3.676 0.029 0.000 7.000 0.000 C6 C5 #5 C10 #10 H4 37 37 37 5 0 176.323 0.029 0.000 7.000 0.000 C6 C5 #5 S3 #17 N1 37 37 18 43 0 90.719 -1.821 0.228 -1.741 -0.371 C6 C5 #5 S3 #17 O1 37 37 18 32 0 -153.972 -0.437 -0.173 -0.965 -0.610 C6 C5 #5 S3 #17 O2 37 37 18 32 0 -24.595 -0.722 -0.173 -0.965 -0.610 C6 C7 #7 C8 #8 C9 37 37 37 37 0 -2.198 0.010 0.000 7.000 0.000 C6 C7 #7 C8 #8 C11 37 37 37 1 0 -178.691 0.004 0.000 7.000 0.000 C7 C6 #6 C5 #5 C10 37 37 37 37 0 3.677 0.029 0.000 7.000 0.000 C7 C6 #6 C5 #5 S3 37 37 37 18 0 -177.768 0.011 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 2.200 0.010 0.000 7.000 0.000 C7 C8 #8 C9 #9 H3 37 37 37 5 0 -177.401 0.014 0.000 7.000 0.000 C7 C8 #8 C11 #11 H5 37 37 1 5 0 -32.283 0.052 0.000 -0.420 0.391 C7 C8 #8 C11 #11 H6 37 37 1 5 0 -151.250 0.086 0.000 -0.420 0.391 C7 C8 #8 C11 #11 H7 37 37 1 5 0 88.232 -0.242 0.000 -0.420 0.391 C8 C7 #7 C6 #6 H1 37 37 37 5 0 179.296 0.001 0.000 7.000 0.000 C8 C9 #9 C10 #10 H4 37 37 37 5 0 -179.289 0.001 0.000 7.000 0.000 C9 C8 #8 C7 #7 H2 37 37 37 5 0 177.400 0.014 0.000 7.000 0.000 C9 C8 #8 C11 #11 H5 37 37 1 5 0 151.253 0.086 0.000 -0.420 0.391 C9 C8 #8 C11 #11 H6 37 37 1 5 0 32.286 0.052 0.000 -0.420 0.391 C9 C8 #8 C11 #11 H7 37 37 1 5 0 -88.232 -0.242 0.000 -0.420 0.391 C9 C10 #10 C5 #5 S3 37 37 37 18 0 177.769 0.011 0.000 7.000 0.000 C10 C5 #5 C6 #6 H1 37 37 37 5 0 -176.332 0.029 0.000 7.000 0.000 C10 C5 #5 S3 #17 N1 37 37 18 43 0 -90.713 -1.821 0.228 -1.741 -0.371 C10 C5 #5 S3 #17 O1 37 37 18 32 0 24.596 -0.722 -0.173 -0.965 -0.610 C10 C5 #5 S3 #17 O2 37 37 18 32 0 153.974 -0.437 -0.173 -0.965 -0.610 C10 C9 #9 C8 #8 C11 37 37 37 1 0 178.692 0.004 0.000 7.000 0.000 C11 C8 #8 C7 #7 H2 1 37 37 5 0 0.907 0.002 0.000 7.000 0.000 C11 C8 #8 C9 #9 H3 1 37 37 5 0 -0.908 0.002 0.000 7.000 0.000 S1 C2 #2 C3 #3 S2 15 2 2 15 0 0.001 0.000 0.000 12.000 0.000 S1 N1 #12 S3 #17 O1 15 43 18 32 0 179.941 0.000 0.000 0.000 0.350 S1 N1 #12 S3 #17 O2 15 43 18 32 0 47.424 0.037 0.000 0.000 0.350 S2 N1 #12 S3 #17 O1 15 43 18 32 0 -47.425 0.037 0.000 0.000 0.350 S2 N1 #12 S3 #17 O2 15 43 18 32 0 -179.942 0.000 0.000 0.000 0.350 S3 C5 #5 C6 #6 H1 18 37 37 5 0 2.223 0.011 0.000 7.000 0.000 S3 C5 #5 C10 #10 H4 18 37 37 5 0 -2.232 0.011 0.000 7.000 0.000 H1 C6 #6 C7 #7 H2 5 37 37 5 0 -0.305 0.000 0.000 7.000 0.000 H3 C9 #9 C10 #10 H4 5 37 37 5 0 0.314 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -4.1599 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 36.266 20.485 56.311 -35.826 21.857 -6.076 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.919 2.296 3.618 -1.323 20.312 4.154 0.068 C5 #5 C1 #1 4.198 -0.068 0.063 -0.130 -0.346 4.174 0.068 C5 #5 C2 #2 3.407 0.305 0.828 -0.523 -0.144 4.193 0.068 C5 #5 C3 #3 3.407 0.305 0.828 -0.523 -0.144 4.193 0.068 C5 #5 C4 #4 4.198 -0.068 0.063 -0.130 -0.346 4.174 0.068 C6 #6 C1 #1 3.918 -0.054 0.151 -0.205 -6.178 4.174 0.068 C6 #6 C2 #2 3.558 0.112 0.507 -0.395 -2.292 4.193 0.068 C6 #6 C3 #3 3.987 -0.060 0.128 -0.189 -2.048 4.193 0.068 C6 #6 C4 #4 4.737 -0.046 0.013 -0.059 -5.121 4.174 0.068 C7 #7 C1 #1 4.152 -0.068 0.073 -0.140 -5.834 4.174 0.068 C7 #7 C2 #2 4.177 -0.068 0.071 -0.139 -1.956 4.193 0.068 C7 #7 C3 #3 4.547 -0.056 0.024 -0.080 -1.799 4.193 0.068 C8 #8 C1 #1 4.643 -0.050 0.017 -0.067 -4.996 4.174 0.068 C8 #8 C2 #2 4.622 -0.052 0.019 -0.072 -1.693 4.193 0.068 C8 #8 C3 #3 4.622 -0.052 0.019 -0.072 -1.693 4.193 0.068 C8 #8 C4 #4 4.644 -0.050 0.017 -0.067 -4.996 4.174 0.068 C8 #8 C5 #5 2.793 3.985 5.845 -1.860 0.113 4.193 0.068 C9 #9 C2 #2 4.547 -0.056 0.024 -0.080 -1.799 4.193 0.068 C9 #9 C3 #3 4.178 -0.068 0.071 -0.139 -1.956 4.193 0.068 C9 #9 C4 #4 4.152 -0.068 0.072 -0.140 -5.834 4.174 0.068 C9 #9 C6 #6 2.797 3.930 5.773 -1.843 1.968 4.193 0.068 C10 #10 C1 #1 4.737 -0.046 0.013 -0.059 -5.121 4.174 0.068 C10 #10 C2 #2 3.987 -0.060 0.128 -0.189 -2.048 4.193 0.068 C10 #10 C3 #3 3.557 0.112 0.507 -0.395 -2.292 4.193 0.068 C10 #10 C4 #4 3.918 -0.054 0.151 -0.205 -6.178 4.174 0.068 C10 #10 C7 #7 2.797 3.930 5.773 -1.843 1.968 4.193 0.068 C11 #11 C5 #5 4.295 -0.061 0.034 -0.094 -0.099 4.075 0.067 C11 #11 C6 #6 3.802 -0.050 0.159 -0.209 -1.392 4.075 0.067 C11 #11 C10 #10 3.802 -0.050 0.159 -0.209 -1.392 4.075 0.067 N1 #12 C1 #1 3.865 -0.063 0.117 -0.180 -9.955 4.032 0.068 N1 #12 C4 #4 3.865 -0.063 0.117 -0.180 -9.955 4.032 0.068 N1 #12 C6 #6 3.575 0.015 0.324 -0.309 3.277 4.055 0.068 N1 #12 C10 #10 3.575 0.015 0.324 -0.309 3.277 4.055 0.068 N2 #13 C3 #3 3.504 0.059 0.410 -0.351 -6.481 4.055 0.068 N2 #13 C4 #4 3.694 -0.037 0.205 -0.242 -24.316 4.032 0.068 N2 #13 C6 #6 4.529 -0.050 0.016 -0.066 6.061 4.055 0.068 N2 #13 C7 #7 4.474 -0.052 0.019 -0.071 6.133 4.055 0.068 N3 #14 C1 #1 3.694 -0.037 0.205 -0.242 -24.316 4.032 0.068 N3 #14 C2 #2 3.504 0.059 0.410 -0.351 -6.481 4.055 0.068 N3 #14 C9 #9 4.474 -0.052 0.019 -0.071 6.133 4.055 0.068 N3 #14 C10 #10 4.529 -0.050 0.016 -0.066 6.061 4.055 0.068 N3 #14 N2 #13 4.214 -0.060 0.026 -0.085 24.172 3.890 0.072 S1 #15 C4 #4 3.967 -0.095 0.334 -0.429 -0.336 4.268 0.133 S1 #15 C5 #5 3.432 0.781 1.912 -1.131 0.007 4.286 0.134 S1 #15 C6 #6 3.592 0.306 1.148 -0.842 0.150 4.286 0.134 S1 #15 C7 #7 4.647 -0.110 0.047 -0.157 0.117 4.286 0.134 S1 #15 C10 #10 4.443 -0.127 0.084 -0.211 0.122 4.286 0.134 S1 #15 N2 #13 3.771 -0.049 0.446 -0.495 0.399 4.162 0.130 S2 #16 C1 #1 3.967 -0.095 0.334 -0.429 -0.336 4.268 0.133 S2 #16 C5 #5 3.432 0.781 1.912 -1.131 0.007 4.286 0.134 S2 #16 C6 #6 4.443 -0.127 0.084 -0.211 0.122 4.286 0.134 S2 #16 C9 #9 4.647 -0.110 0.047 -0.157 0.117 4.286 0.134 S2 #16 C10 #10 3.592 0.306 1.148 -0.842 0.150 4.286 0.134 S2 #16 N3 #14 3.771 -0.049 0.446 -0.495 0.399 4.162 0.130 S3 #17 C1 #1 4.785 -0.077 0.016 -0.094 48.904 4.079 0.134 S3 #17 C2 #2 3.635 0.010 0.595 -0.585 16.235 4.100 0.133 S3 #17 C3 #3 3.635 0.011 0.595 -0.585 16.235 4.100 0.133 S3 #17 C4 #4 4.785 -0.077 0.016 -0.094 48.904 4.079 0.134 S3 #17 C7 #7 4.059 -0.133 0.152 -0.285 -13.155 4.100 0.133 S3 #17 C8 #8 4.580 -0.097 0.032 -0.129 -14.891 4.100 0.133 S3 #17 C9 #9 4.059 -0.133 0.152 -0.285 -13.155 4.100 0.133 O1 #18 C3 #3 4.324 -0.051 0.020 -0.072 -8.192 3.955 0.064 O1 #18 C6 #6 3.851 -0.063 0.090 -0.153 6.224 3.955 0.064 O1 #18 C9 #9 4.337 -0.051 0.019 -0.070 7.380 3.955 0.064 O1 #18 C10 #10 2.955 1.055 1.905 -0.850 8.082 3.955 0.064 O1 #18 S1 #15 4.141 -0.119 0.098 -0.216 0.425 4.075 0.120 O1 #18 S2 #16 3.174 1.096 2.308 -1.213 0.552 4.075 0.120 O2 #19 C2 #2 4.324 -0.051 0.020 -0.072 -8.192 3.955 0.064 O2 #19 C6 #6 2.955 1.055 1.905 -0.850 8.082 3.955 0.064 O2 #19 C7 #7 4.337 -0.051 0.019 -0.070 7.380 3.955 0.064 O2 #19 C10 #10 3.851 -0.063 0.090 -0.153 6.224 3.955 0.064 O2 #19 S1 #15 3.174 1.096 2.308 -1.212 0.552 4.075 0.120 O2 #19 S2 #16 4.141 -0.119 0.098 -0.216 0.425 4.075 0.120 H1 #20 C2 #2 3.741 -0.024 0.029 -0.054 2.181 3.793 0.025 H1 #20 C8 #8 3.408 -0.006 0.093 -0.099 -1.550 3.793 0.025 H1 #20 C9 #9 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H1 #20 C10 #10 3.420 -0.007 0.089 -0.097 -1.615 3.793 0.025 H1 #20 N1 #12 3.653 -0.029 0.022 -0.050 -4.278 3.563 0.030 H1 #20 S1 #15 3.364 0.055 0.300 -0.245 -0.160 3.929 0.044 H1 #20 S3 #17 2.914 0.324 0.786 -0.462 18.240 3.643 0.054 H1 #20 O2 #19 2.590 0.381 0.759 -0.378 -12.265 3.368 0.034 H2 #21 C5 #5 3.397 -0.004 0.097 -0.101 -0.098 3.793 0.025 H2 #21 C9 #9 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H2 #21 C10 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H2 #21 C11 #11 2.728 0.379 0.716 -0.338 1.930 3.599 0.028 H2 #21 H1 #20 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H3 #22 C5 #5 3.397 -0.004 0.097 -0.101 -0.098 3.793 0.025 H3 #22 C6 #6 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H3 #22 C7 #7 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H3 #22 C11 #11 2.728 0.379 0.717 -0.338 1.930 3.599 0.028 H4 #23 C3 #3 3.741 -0.024 0.029 -0.054 2.181 3.793 0.025 H4 #23 C6 #6 3.420 -0.007 0.089 -0.097 -1.615 3.793 0.025 H4 #23 C7 #7 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H4 #23 C8 #8 3.408 -0.006 0.093 -0.099 -1.550 3.793 0.025 H4 #23 N1 #12 3.653 -0.029 0.022 -0.050 -4.278 3.563 0.030 H4 #23 S2 #16 3.364 0.055 0.299 -0.244 -0.160 3.929 0.044 H4 #23 S3 #17 2.914 0.324 0.786 -0.462 18.240 3.643 0.054 H4 #23 O1 #18 2.590 0.380 0.759 -0.378 -12.264 3.368 0.034 H4 #23 H3 #22 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 H5 #24 C6 #6 4.048 -0.021 0.011 -0.032 0.000 3.793 0.025 H5 #24 C7 #7 2.677 0.795 1.262 -0.467 0.000 3.793 0.025 H5 #24 C9 #9 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H5 #24 H2 #21 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H6 #25 C7 #7 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H6 #25 C9 #9 2.677 0.795 1.262 -0.467 0.000 3.793 0.025 H6 #25 C10 #10 4.048 -0.021 0.011 -0.032 0.000 3.793 0.025 H6 #25 H3 #22 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H7 #26 C7 #7 3.018 0.160 0.376 -0.216 0.000 3.793 0.025 H7 #26 C9 #9 3.018 0.160 0.376 -0.216 0.000 3.793 0.025 H7 #26 H2 #21 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022 H7 #26 H3 #22 3.128 -0.020 0.011 -0.031 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: POTASSIUM O-METHYLDITHIOCARBONATE POTASSIUM METHYLXANTHATE 981051421 New Structure Name/Conformational Index: VALTEH ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S3 #1 S2CM S4 #2 S2CM C3 #3 CS2M O2 #4 OC=S C4 #5 CR H4 #6 HC H5 #7 HC H6 #8 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S3 #1 72 S4 #2 72 C3 #3 41 O2 #4 6 C4 #5 1 H4 #6 5 H5 #7 5 H6 #8 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S3 #1 -0.500 S4 #2 -0.500 C3 #3 0.000 O2 #4 0.000 C4 #5 0.000 H4 #6 0.000 H5 #7 0.000 H6 #8 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S3 #1 -0.750 S4 #2 -0.750 C3 #3 0.795 O2 #4 -0.575 C4 #5 0.280 H4 #6 0.000 H5 #7 0.000 H6 #8 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -16.71882 Bond Stretching 0.04212 Angle Bending 1.02648 Out-of-Plane Bending 0.11762 Stretch-Bend 0.09339 Bond Torsion Rotatable Bonds 7.19489 Ring Bonds 0.00000 Total Torsion 7.19489 Nonbonded vdW Repulsion 11.08954 vdW Attraction -5.28451 Net vdW 5.80502 Electrostatic -30.99835 RMS gradient = 2.50E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S3 #1 C3 #3 72 41 0 1.681 1.678 0.003 0.003 4.519 S4 #2 C3 #3 72 41 0 1.681 1.678 0.003 0.003 4.519 C3 #3 O2 #4 41 6 0 1.349 1.342 0.007 0.020 6.754 O2 #4 C4 #5 6 1 0 1.424 1.418 0.006 0.013 5.047 C4 #5 H4 #6 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #5 H5 #7 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #5 H6 #8 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.0421 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S3 C3 #3 S4 72 41 72 0 129.741 130.128 -0.387 0.003 0.912 S3 C3 #3 O2 72 41 6 0 115.081 113.899 1.182 0.040 1.319 S4 C3 #3 O2 72 41 6 0 115.078 113.899 1.179 0.040 1.319 C3 O2 #4 C4 41 6 1 0 113.533 109.046 4.487 0.622 1.454 O2 C4 #5 H4 6 1 5 0 107.859 108.577 -0.718 0.009 0.781 O2 C4 #5 H5 6 1 5 0 111.459 108.577 2.882 0.139 0.781 O2 C4 #5 H6 6 1 5 0 111.464 108.577 2.887 0.140 0.781 H4 C4 #5 H5 5 1 5 0 107.938 108.836 -0.898 0.009 0.516 H4 C4 #5 H6 5 1 5 0 107.946 108.836 -0.890 0.009 0.516 H5 C4 #5 H6 5 1 5 0 110.021 108.836 1.185 0.016 0.516 TOTAL ANGLE STRAIN ENERGY = 1.0265 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S3 C3 #3 S4 72 41 72 0 129.741 -0.387 0.003 -0.002 0.500 S4 C3 #3 S3 72 41 72 0 129.741 -0.387 0.003 -0.002 0.500 S3 C3 #3 O2 72 41 6 0 115.081 1.182 0.003 0.005 0.500 O2 C3 #3 S3 6 41 72 0 115.081 1.182 0.007 0.006 0.300 S4 C3 #3 O2 72 41 6 0 115.078 1.179 0.003 0.005 0.500 O2 C3 #3 S4 6 41 72 0 115.078 1.179 0.007 0.006 0.300 C3 O2 #4 C4 41 6 1 0 113.533 4.487 0.007 0.022 0.300 C4 O2 #4 C3 1 6 41 0 113.533 4.487 0.006 0.020 0.300 O2 C4 #5 H4 6 1 5 0 107.859 -0.718 0.006 -0.005 0.436 H4 C4 #5 O2 5 1 6 0 107.859 -0.718 0.001 0.000 0.013 O2 C4 #5 H5 6 1 5 0 111.459 2.882 0.006 0.019 0.436 H5 C4 #5 O2 5 1 6 0 111.459 2.882 0.002 0.000 0.013 O2 C4 #5 H6 6 1 5 0 111.464 2.887 0.006 0.019 0.436 H6 C4 #5 O2 5 1 6 0 111.464 2.887 0.002 0.000 0.013 H4 C4 #5 H5 5 1 5 0 107.938 -0.898 0.001 0.000 0.115 H5 C4 #5 H4 5 1 5 0 107.938 -0.898 0.002 0.000 0.115 H4 C4 #5 H6 5 1 5 0 107.946 -0.890 0.001 0.000 0.115 H6 C4 #5 H4 5 1 5 0 107.946 -0.890 0.002 0.000 0.115 H5 C4 #5 H6 5 1 5 0 110.021 1.185 0.002 0.001 0.115 H6 C4 #5 H5 5 1 5 0 110.021 1.185 0.002 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0934 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S3 C3 S4 O2 #4 72 41 72 6 3.494 0.048 0.180 S3 C3 O2 S4 #2 72 41 6 72 -2.966 0.035 0.180 S4 C3 O2 S3 #1 72 41 6 72 2.966 0.035 0.180 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1176 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S3 C3 #3 O2 #4 C4 72 41 6 1 0 -91.640 3.597 0.000 3.600 0.000 S4 C3 #3 O2 #4 C4 72 41 6 1 0 91.635 3.597 0.000 3.600 0.000 C3 O2 #4 C4 #5 H4 41 6 1 5 0 179.995 0.000 0.000 0.000 0.200 C3 O2 #4 C4 #5 H5 41 6 1 5 0 61.679 0.000 0.000 0.000 0.200 C3 O2 #4 C4 #5 H6 41 6 1 5 0 -61.677 0.000 0.000 0.000 0.200 TOTAL TORSION STRAIN ENERGY = 7.1949 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -17.998 5.805 11.090 -5.285 -30.998 7.195 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #5 S3 #1 3.324 1.614 3.035 -1.421 -15.499 4.393 0.117 C4 #5 S4 #2 3.324 1.614 3.035 -1.421 -15.499 4.393 0.117 H4 #6 S3 #1 4.205 -0.037 0.035 -0.072 0.000 4.182 0.037 H4 #6 S4 #2 4.205 -0.037 0.035 -0.072 0.000 4.182 0.037 H4 #6 C3 #3 3.235 -0.001 0.116 -0.117 0.000 3.633 0.027 H5 #7 S3 #1 3.089 0.708 1.240 -0.531 0.000 4.182 0.037 H5 #7 S4 #2 3.873 -0.025 0.098 -0.123 0.000 4.182 0.037 H5 #7 C3 #3 2.637 0.643 1.079 -0.436 0.000 3.633 0.027 H6 #8 S3 #1 3.873 -0.025 0.098 -0.123 0.000 4.182 0.037 H6 #8 S4 #2 3.089 0.708 1.240 -0.531 0.000 4.182 0.037 H6 #8 C3 #3 2.637 0.643 1.079 -0.436 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (QUINUCLIDINO-DIFLUOROMETHYLTHIO)-DIFLUOROMETHANESULFINATE 981051421 New Structure Name/Conformational Index: VALWOU RING 1 HAS 2 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 SO2M O1 #3 O2S O2 #4 O2S C1 #5 CR F1 #6 F F2 #7 F C2 #8 CR F3 #9 F F4 #10 F N1 #11 NR+ C3 #12 CR C4 #13 CR C5 #14 CR C6 #15 CR C7 #16 CR C8 #17 CR C9 #18 CR H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC H12 #30 HC H13 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 73 O1 #3 32 O2 #4 32 C1 #5 1 F1 #6 11 F2 #7 11 C2 #8 1 F3 #9 11 F4 #10 11 N1 #11 34 C3 #12 1 C4 #13 1 C5 #14 1 C6 #15 1 C7 #16 1 C8 #17 1 C9 #18 1 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 H12 #30 5 H13 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 -0.500 O2 #4 -0.500 C1 #5 0.000 F1 #6 0.000 F2 #7 0.000 C2 #8 0.000 F3 #9 0.000 F4 #10 0.000 N1 #11 1.000 C3 #12 0.000 C4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 C8 #17 0.000 C9 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.460 S2 #2 0.112 O1 #3 -0.600 O2 #4 -0.600 C1 #5 0.998 F1 #6 -0.340 F2 #7 -0.340 C2 #8 1.413 F3 #9 -0.340 F4 #10 -0.340 N1 #11 -1.012 C3 #12 0.503 C4 #13 0.000 C5 #14 0.503 C6 #15 0.000 C7 #16 0.503 C8 #17 0.000 C9 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -156.37289 Bond Stretching 3.91654 Angle Bending 10.42772 Out-of-Plane Bending 0.00000 Stretch-Bend -0.29856 Bond Torsion Rotatable Bonds 1.97086 Ring Bonds -2.19242 Total Torsion -0.22156 Nonbonded vdW Repulsion 81.11759 vdW Attraction -46.24769 Net vdW 34.86991 Electrostatic -205.06693 RMS gradient = 2.85E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #5 15 1 0 1.780 1.805 -0.025 0.135 2.893 S1 #1 C2 #8 15 1 0 1.765 1.805 -0.040 0.358 2.893 S2 #2 O1 #3 73 32 0 1.514 1.510 0.004 0.011 8.427 S2 #2 O2 #4 73 32 0 1.512 1.510 0.002 0.001 8.427 S2 #2 C1 #5 73 1 0 1.864 1.839 0.025 0.110 2.608 C1 #5 F1 #6 1 11 0 1.362 1.360 0.002 0.001 6.011 C1 #5 F2 #7 1 11 0 1.356 1.360 -0.004 0.006 6.011 C2 #8 F3 #9 1 11 0 1.344 1.360 -0.016 0.110 6.011 C2 #8 F4 #10 1 11 0 1.370 1.360 0.010 0.046 6.011 C2 #8 N1 #11 1 34 0 1.527 1.480 0.047 0.563 3.844 N1 #11 C3 #12 34 1 0 1.517 1.480 0.037 0.351 3.844 N1 #11 C5 #14 34 1 0 1.530 1.480 0.050 0.634 3.844 N1 #11 C7 #16 34 1 0 1.526 1.480 0.046 0.533 3.844 C3 #12 C4 #13 1 1 0 1.532 1.508 0.024 0.163 4.258 C3 #12 H1 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C3 #12 H2 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #13 C9 #18 1 1 0 1.531 1.508 0.023 0.151 4.258 C4 #13 H3 #21 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #13 H4 #22 1 5 0 1.097 1.093 0.004 0.005 4.766 C5 #14 C6 #15 1 1 0 1.536 1.508 0.028 0.228 4.258 C5 #14 H5 #23 1 5 0 1.089 1.093 -0.004 0.004 4.766 C5 #14 H6 #24 1 5 0 1.090 1.093 -0.003 0.004 4.766 C6 #15 C9 #18 1 1 0 1.531 1.508 0.023 0.161 4.258 C6 #15 H7 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #15 H8 #26 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #16 C8 #17 1 1 0 1.531 1.508 0.023 0.160 4.258 C7 #16 H9 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #16 H10 #28 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #17 C9 #18 1 1 0 1.530 1.508 0.022 0.144 4.258 C8 #17 H11 #29 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #17 H12 #30 1 5 0 1.097 1.093 0.004 0.005 4.766 C9 #18 H13 #31 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 3.9165 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 1 15 1 0 98.507 97.335 1.172 0.049 1.654 O1 S2 #2 O2 32 73 32 0 112.961 115.012 -2.051 0.156 1.665 O1 S2 #2 C1 32 73 1 0 103.713 100.180 3.533 0.424 1.590 O2 S2 #2 C1 32 73 1 0 103.702 100.180 3.522 0.422 1.590 S1 C1 #5 S2 15 1 73 0 110.961 105.029 5.932 0.953 1.289 S1 C1 #5 F1 15 1 11 0 109.061 109.517 -0.456 0.006 1.254 S1 C1 #5 F2 15 1 11 0 112.131 109.517 2.614 0.184 1.254 S2 C1 #5 F1 73 1 11 0 107.620 106.569 1.051 0.031 1.303 S2 C1 #5 F2 73 1 11 0 110.940 106.569 4.371 0.529 1.303 F1 C1 #5 F2 11 1 11 0 105.883 106.081 -0.198 0.001 1.638 S1 C2 #8 F3 15 1 11 0 117.758 109.517 8.241 1.759 1.254 S1 C2 #8 F4 15 1 11 0 105.902 109.517 -3.615 0.368 1.254 S1 C2 #8 N1 15 1 34 0 114.540 107.318 7.222 1.327 1.222 F3 C2 #8 F4 11 1 11 0 103.501 106.081 -2.580 0.243 1.638 F3 C2 #8 N1 11 1 34 0 109.488 108.669 0.819 0.020 1.338 F4 C2 #8 N1 11 1 34 0 104.005 108.669 -4.664 0.659 1.338 C2 N1 #11 C3 1 34 1 0 111.048 112.251 -1.203 0.028 0.862 C2 N1 #11 C5 1 34 1 0 111.303 112.251 -0.948 0.017 0.862 C2 N1 #11 C7 1 34 1 0 106.201 112.251 -6.050 0.721 0.862 C3 N1 #11 C5 1 34 1 0 110.118 112.251 -2.133 0.087 0.862 C3 N1 #11 C7 1 34 1 0 110.170 112.251 -2.081 0.083 0.862 C5 N1 #11 C7 1 34 1 0 107.882 112.251 -4.369 0.372 0.862 N1 C3 #12 C4 34 1 1 0 109.486 106.493 2.993 0.227 1.179 N1 C3 #12 H1 34 1 5 0 108.884 106.224 2.660 0.133 0.872 N1 C3 #12 H2 34 1 5 0 108.900 106.224 2.676 0.134 0.872 C4 C3 #12 H1 1 1 5 0 110.637 110.549 0.088 0.000 0.636 C4 C3 #12 H2 1 1 5 0 109.669 110.549 -0.880 0.011 0.636 H1 C3 #12 H2 5 1 5 0 109.235 108.836 0.399 0.002 0.516 C3 C4 #13 C9 1 1 1 0 110.617 109.608 1.009 0.019 0.851 C3 C4 #13 H3 1 1 5 0 109.718 110.549 -0.831 0.010 0.636 C3 C4 #13 H4 1 1 5 0 109.539 110.549 -1.010 0.014 0.636 C9 C4 #13 H3 1 1 5 0 110.245 110.549 -0.304 0.001 0.636 C9 C4 #13 H4 1 1 5 0 110.416 110.549 -0.133 0.000 0.636 H3 C4 #13 H4 5 1 5 0 106.208 108.836 -2.628 0.080 0.516 N1 C5 #14 C6 34 1 1 0 108.820 106.493 2.327 0.138 1.179 N1 C5 #14 H5 34 1 5 0 109.185 106.224 2.961 0.164 0.872 N1 C5 #14 H6 34 1 5 0 108.075 106.224 1.851 0.065 0.872 C6 C5 #14 H5 1 1 5 0 109.425 110.549 -1.124 0.018 0.636 C6 C5 #14 H6 1 1 5 0 109.202 110.549 -1.347 0.026 0.636 H5 C5 #14 H6 5 1 5 0 112.073 108.836 3.237 0.116 0.516 C5 C6 #15 C9 1 1 1 0 110.859 109.608 1.251 0.029 0.851 C5 C6 #15 H7 1 1 5 0 109.456 110.549 -1.093 0.017 0.636 C5 C6 #15 H8 1 1 5 0 109.651 110.549 -0.898 0.011 0.636 C9 C6 #15 H7 1 1 5 0 110.478 110.549 -0.071 0.000 0.636 C9 C6 #15 H8 1 1 5 0 110.130 110.549 -0.419 0.002 0.636 H7 C6 #15 H8 5 1 5 0 106.154 108.836 -2.682 0.083 0.516 N1 C7 #16 C8 34 1 1 0 109.525 106.493 3.032 0.233 1.179 N1 C7 #16 H9 34 1 5 0 109.045 106.224 2.821 0.149 0.872 N1 C7 #16 H10 34 1 5 0 108.308 106.224 2.084 0.082 0.872 C8 C7 #16 H9 1 1 5 0 110.314 110.549 -0.235 0.001 0.636 C8 C7 #16 H10 1 1 5 0 110.558 110.549 0.009 0.000 0.636 H9 C7 #16 H10 5 1 5 0 109.049 108.836 0.213 0.001 0.516 C7 C8 #17 C9 1 1 1 0 110.573 109.608 0.965 0.017 0.851 C7 C8 #17 H11 1 1 5 0 109.569 110.549 -0.980 0.013 0.636 C7 C8 #17 H12 1 1 5 0 109.691 110.549 -0.858 0.010 0.636 C9 C8 #17 H11 1 1 5 0 110.469 110.549 -0.080 0.000 0.636 C9 C8 #17 H12 1 1 5 0 110.218 110.549 -0.331 0.002 0.636 H11 C8 #17 H12 5 1 5 0 106.226 108.836 -2.610 0.078 0.516 C4 C9 #18 C6 1 1 1 0 108.331 109.608 -1.277 0.031 0.851 C4 C9 #18 C8 1 1 1 0 108.095 109.608 -1.513 0.043 0.851 C4 C9 #18 H13 1 1 5 0 110.596 110.549 0.047 0.000 0.636 C6 C9 #18 C8 1 1 1 0 108.374 109.608 -1.234 0.029 0.851 C6 C9 #18 H13 1 1 5 0 110.678 110.549 0.129 0.000 0.636 C8 C9 #18 H13 1 1 5 0 110.677 110.549 0.128 0.000 0.636 TOTAL ANGLE STRAIN ENERGY = 10.4277 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C2 1 15 1 0 98.507 1.172 -0.025 -0.009 0.125 C2 S1 #1 C1 1 15 1 0 98.507 1.172 -0.040 -0.015 0.125 O1 S2 #2 O2 32 73 32 0 112.961 -2.051 0.004 -0.007 0.300 O2 S2 #2 O1 32 73 32 0 112.961 -2.051 0.002 -0.002 0.300 O1 S2 #2 C1 32 73 1 0 103.713 3.533 0.004 0.011 0.300 C1 S2 #2 O1 1 73 32 0 103.713 3.533 0.025 0.066 0.300 O2 S2 #2 C1 32 73 1 0 103.702 3.522 0.002 0.004 0.300 C1 S2 #2 O2 1 73 32 0 103.702 3.522 0.025 0.066 0.300 S1 C1 #5 S2 15 1 73 0 110.961 5.932 -0.025 -0.185 0.500 S2 C1 #5 S1 73 1 15 0 110.961 5.932 0.025 0.185 0.500 S1 C1 #5 F1 15 1 11 0 109.061 -0.456 -0.025 0.014 0.500 F1 C1 #5 S1 11 1 15 0 109.061 -0.456 0.002 -0.001 0.300 S1 C1 #5 F2 15 1 11 0 112.131 2.614 -0.025 -0.082 0.500 F2 C1 #5 S1 11 1 15 0 112.131 2.614 -0.004 -0.007 0.300 S2 C1 #5 F1 73 1 11 0 107.620 1.051 0.025 0.033 0.500 F1 C1 #5 S2 11 1 73 0 107.620 1.051 0.002 0.001 0.300 S2 C1 #5 F2 73 1 11 0 110.940 4.371 0.025 0.136 0.500 F2 C1 #5 S2 11 1 73 0 110.940 4.371 -0.004 -0.012 0.300 F1 C1 #5 F2 11 1 11 0 105.883 -0.198 0.002 -0.001 0.586 F2 C1 #5 F1 11 1 11 0 105.883 -0.198 -0.004 0.001 0.586 S1 C2 #8 F3 15 1 11 0 117.758 8.241 -0.040 -0.412 0.500 F3 C2 #8 S1 11 1 15 0 117.758 8.241 -0.016 -0.098 0.300 S1 C2 #8 F4 15 1 11 0 105.902 -3.615 -0.040 0.181 0.500 F4 C2 #8 S1 11 1 15 0 105.902 -3.615 0.010 -0.028 0.300 S1 C2 #8 N1 15 1 34 0 114.540 7.222 -0.040 -0.361 0.500 N1 C2 #8 S1 34 1 15 0 114.540 7.222 0.047 0.257 0.300 F3 C2 #8 F4 11 1 11 0 103.501 -2.580 -0.016 0.060 0.586 F4 C2 #8 F3 11 1 11 0 103.501 -2.580 0.010 -0.039 0.586 F3 C2 #8 N1 11 1 34 0 109.488 0.819 -0.016 -0.010 0.300 N1 C2 #8 F3 34 1 11 0 109.488 0.819 0.047 0.029 0.300 F4 C2 #8 N1 11 1 34 0 104.005 -4.664 0.010 -0.036 0.300 N1 C2 #8 F4 34 1 11 0 104.005 -4.664 0.047 -0.166 0.300 C2 N1 #11 C3 1 34 1 0 111.048 -1.203 0.047 -0.029 0.202 C3 N1 #11 C2 1 34 1 0 111.048 -1.203 0.037 -0.023 0.202 C2 N1 #11 C5 1 34 1 0 111.303 -0.948 0.047 -0.023 0.202 C5 N1 #11 C2 1 34 1 0 111.303 -0.948 0.050 -0.024 0.202 C2 N1 #11 C7 1 34 1 0 106.201 -6.050 0.047 -0.145 0.202 C7 N1 #11 C2 1 34 1 0 106.201 -6.050 0.046 -0.141 0.202 C3 N1 #11 C5 1 34 1 0 110.118 -2.133 0.037 -0.040 0.202 C5 N1 #11 C3 1 34 1 0 110.118 -2.133 0.050 -0.054 0.202 C3 N1 #11 C7 1 34 1 0 110.170 -2.081 0.037 -0.039 0.202 C7 N1 #11 C3 1 34 1 0 110.170 -2.081 0.046 -0.049 0.202 C5 N1 #11 C7 1 34 1 0 107.882 -4.369 0.050 -0.112 0.202 C7 N1 #11 C5 1 34 1 0 107.882 -4.369 0.046 -0.102 0.202 N1 C3 #12 C4 34 1 1 0 109.486 2.993 0.037 0.121 0.436 C4 C3 #12 N1 1 1 34 0 109.486 2.993 0.024 0.042 0.236 N1 C3 #12 H1 34 1 5 0 108.884 2.660 0.037 0.084 0.342 H1 C3 #12 N1 5 1 34 0 108.884 2.660 0.003 0.000 -0.003 N1 C3 #12 H2 34 1 5 0 108.900 2.676 0.037 0.085 0.342 H2 C3 #12 N1 5 1 34 0 108.900 2.676 0.002 0.000 -0.003 C4 C3 #12 H1 1 1 5 0 110.637 0.088 0.024 0.001 0.227 H1 C3 #12 C4 5 1 1 0 110.637 0.088 0.003 0.000 0.070 C4 C3 #12 H2 1 1 5 0 109.669 -0.880 0.024 -0.012 0.227 H2 C3 #12 C4 5 1 1 0 109.669 -0.880 0.002 0.000 0.070 H1 C3 #12 H2 5 1 5 0 109.235 0.399 0.003 0.000 0.115 H2 C3 #12 H1 5 1 5 0 109.235 0.399 0.002 0.000 0.115 C3 C4 #13 C9 1 1 1 0 110.617 1.009 0.024 0.012 0.206 C9 C4 #13 C3 1 1 1 0 110.617 1.009 0.023 0.012 0.206 C3 C4 #13 H3 1 1 5 0 109.718 -0.831 0.024 -0.011 0.227 H3 C4 #13 C3 5 1 1 0 109.718 -0.831 0.004 -0.001 0.070 C3 C4 #13 H4 1 1 5 0 109.539 -1.010 0.024 -0.014 0.227 H4 C4 #13 C3 5 1 1 0 109.539 -1.010 0.004 -0.001 0.070 C9 C4 #13 H3 1 1 5 0 110.245 -0.304 0.023 -0.004 0.227 H3 C4 #13 C9 5 1 1 0 110.245 -0.304 0.004 0.000 0.070 C9 C4 #13 H4 1 1 5 0 110.416 -0.133 0.023 -0.002 0.227 H4 C4 #13 C9 5 1 1 0 110.416 -0.133 0.004 0.000 0.070 H3 C4 #13 H4 5 1 5 0 106.208 -2.628 0.004 -0.003 0.115 H4 C4 #13 H3 5 1 5 0 106.208 -2.628 0.004 -0.003 0.115 N1 C5 #14 C6 34 1 1 0 108.820 2.327 0.050 0.128 0.436 C6 C5 #14 N1 1 1 34 0 108.820 2.327 0.028 0.039 0.236 N1 C5 #14 H5 34 1 5 0 109.185 2.961 0.050 0.128 0.342 H5 C5 #14 N1 5 1 34 0 109.185 2.961 -0.004 0.000 -0.003 N1 C5 #14 H6 34 1 5 0 108.075 1.851 0.050 0.080 0.342 H6 C5 #14 N1 5 1 34 0 108.075 1.851 -0.003 0.000 -0.003 C6 C5 #14 H5 1 1 5 0 109.425 -1.124 0.028 -0.018 0.227 H5 C5 #14 C6 5 1 1 0 109.425 -1.124 -0.004 0.001 0.070 C6 C5 #14 H6 1 1 5 0 109.202 -1.347 0.028 -0.022 0.227 H6 C5 #14 C6 5 1 1 0 109.202 -1.347 -0.003 0.001 0.070 H5 C5 #14 H6 5 1 5 0 112.073 3.237 -0.004 -0.003 0.115 H6 C5 #14 H5 5 1 5 0 112.073 3.237 -0.003 -0.003 0.115 C5 C6 #15 C9 1 1 1 0 110.859 1.251 0.028 0.018 0.206 C9 C6 #15 C5 1 1 1 0 110.859 1.251 0.023 0.015 0.206 C5 C6 #15 H7 1 1 5 0 109.456 -1.093 0.028 -0.017 0.227 H7 C6 #15 C5 5 1 1 0 109.456 -1.093 0.004 -0.001 0.070 C5 C6 #15 H8 1 1 5 0 109.651 -0.898 0.028 -0.014 0.227 H8 C6 #15 C5 5 1 1 0 109.651 -0.898 0.004 -0.001 0.070 C9 C6 #15 H7 1 1 5 0 110.478 -0.071 0.023 -0.001 0.227 H7 C6 #15 C9 5 1 1 0 110.478 -0.071 0.004 0.000 0.070 C9 C6 #15 H8 1 1 5 0 110.130 -0.419 0.023 -0.006 0.227 H8 C6 #15 C9 5 1 1 0 110.130 -0.419 0.004 0.000 0.070 H7 C6 #15 H8 5 1 5 0 106.154 -2.682 0.004 -0.003 0.115 H8 C6 #15 H7 5 1 5 0 106.154 -2.682 0.004 -0.003 0.115 N1 C7 #16 C8 34 1 1 0 109.525 3.032 0.046 0.153 0.436 C8 C7 #16 N1 1 1 34 0 109.525 3.032 0.023 0.042 0.236 N1 C7 #16 H9 34 1 5 0 109.045 2.821 0.046 0.111 0.342 H9 C7 #16 N1 5 1 34 0 109.045 2.821 0.003 0.000 -0.003 N1 C7 #16 H10 34 1 5 0 108.308 2.084 0.046 0.082 0.342 H10 C7 #16 N1 5 1 34 0 108.308 2.084 0.003 0.000 -0.003 C8 C7 #16 H9 1 1 5 0 110.314 -0.235 0.023 -0.003 0.227 H9 C7 #16 C8 5 1 1 0 110.314 -0.235 0.003 0.000 0.070 C8 C7 #16 H10 1 1 5 0 110.558 0.009 0.023 0.000 0.227 H10 C7 #16 C8 5 1 1 0 110.558 0.009 0.003 0.000 0.070 H9 C7 #16 H10 5 1 5 0 109.049 0.213 0.003 0.000 0.115 H10 C7 #16 H9 5 1 5 0 109.049 0.213 0.003 0.000 0.115 C7 C8 #17 C9 1 1 1 0 110.573 0.965 0.023 0.012 0.206 C9 C8 #17 C7 1 1 1 0 110.573 0.965 0.022 0.011 0.206 C7 C8 #17 H11 1 1 5 0 109.569 -0.980 0.023 -0.013 0.227 H11 C8 #17 C7 5 1 1 0 109.569 -0.980 0.004 -0.001 0.070 C7 C8 #17 H12 1 1 5 0 109.691 -0.858 0.023 -0.011 0.227 H12 C8 #17 C7 5 1 1 0 109.691 -0.858 0.004 -0.001 0.070 C9 C8 #17 H11 1 1 5 0 110.469 -0.080 0.022 -0.001 0.227 H11 C8 #17 C9 5 1 1 0 110.469 -0.080 0.004 0.000 0.070 C9 C8 #17 H12 1 1 5 0 110.218 -0.331 0.022 -0.004 0.227 H12 C8 #17 C9 5 1 1 0 110.218 -0.331 0.004 0.000 0.070 H11 C8 #17 H12 5 1 5 0 106.226 -2.610 0.004 -0.003 0.115 H12 C8 #17 H11 5 1 5 0 106.226 -2.610 0.004 -0.003 0.115 C4 C9 #18 C6 1 1 1 0 108.331 -1.277 0.023 -0.015 0.206 C6 C9 #18 C4 1 1 1 0 108.331 -1.277 0.023 -0.015 0.206 C4 C9 #18 C8 1 1 1 0 108.095 -1.513 0.023 -0.018 0.206 C8 C9 #18 C4 1 1 1 0 108.095 -1.513 0.022 -0.017 0.206 C4 C9 #18 H13 1 1 5 0 110.596 0.047 0.023 0.001 0.227 H13 C9 #18 C4 5 1 1 0 110.596 0.047 0.002 0.000 0.070 C6 C9 #18 C8 1 1 1 0 108.374 -1.234 0.023 -0.015 0.206 C8 C9 #18 C6 1 1 1 0 108.374 -1.234 0.022 -0.014 0.206 C6 C9 #18 H13 1 1 5 0 110.678 0.129 0.023 0.002 0.227 H13 C9 #18 C6 5 1 1 0 110.678 0.129 0.002 0.000 0.070 C8 C9 #18 H13 1 1 5 0 110.677 0.128 0.022 0.002 0.227 H13 C9 #18 C8 5 1 1 0 110.677 0.128 0.002 0.000 0.070 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2986 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 S2 O2 C1 #5 32 73 32 1 -64.589 0.000 0.000 O1 S2 C1 O2 #4 32 73 1 32 58.880 0.000 0.000 O2 S2 C1 O1 #3 32 73 1 32 -58.876 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 S2 #2 O1 15 1 73 32 0 -40.823 0.116 0.000 0.000 0.500 S1 C1 #5 S2 #2 O2 15 1 73 32 0 77.393 0.097 0.000 0.000 0.500 S1 C2 #8 N1 #11 C3 15 1 34 1 0 57.565 0.001 0.000 0.000 0.250 S1 C2 #8 N1 #11 C5 15 1 34 1 0 -65.502 0.005 0.000 0.000 0.250 S1 C2 #8 N1 #11 C7 15 1 34 1 0 177.337 0.001 0.000 0.000 0.250 S2 C1 #5 S1 #1 C2 73 1 15 1 0 -78.453 0.086 0.000 0.000 0.400 O1 S2 #2 C1 #5 F1 32 73 1 11 0 78.426 0.108 0.000 0.000 0.500 O1 S2 #2 C1 #5 F2 32 73 1 11 0 -166.171 0.063 0.000 0.000 0.500 O2 S2 #2 C1 #5 F1 32 73 1 11 0 -163.358 0.089 0.000 0.000 0.500 O2 S2 #2 C1 #5 F2 32 73 1 11 0 -47.955 0.048 0.000 0.000 0.500 C1 S1 #1 C2 #8 F3 1 15 1 11 0 -0.869 0.400 0.000 0.000 0.400 C1 S1 #1 C2 #8 F4 1 15 1 11 0 -115.974 0.396 0.000 0.000 0.400 C1 S1 #1 C2 #8 N1 1 15 1 34 0 130.029 0.373 0.000 0.000 0.400 F1 C1 #5 S1 #1 C2 11 1 15 1 0 163.166 0.073 0.000 0.000 0.400 F2 C1 #5 S1 #1 C2 11 1 15 1 0 46.224 0.050 0.000 0.000 0.400 C2 N1 #11 C3 #12 C4 1 34 1 1 0 173.208 0.008 0.000 0.000 0.250 C2 N1 #11 C3 #12 H1 1 34 1 5 0 52.133 0.010 0.000 0.000 0.247 C2 N1 #11 C3 #12 H2 1 34 1 5 0 -66.889 0.008 0.000 0.000 0.247 C2 N1 #11 C5 #14 C6 1 34 1 1 0 179.162 0.000 0.000 0.000 0.250 C2 N1 #11 C5 #14 H5 1 34 1 5 0 59.782 0.000 0.000 0.000 0.247 C2 N1 #11 C5 #14 H6 1 34 1 5 0 -62.366 0.001 0.000 0.000 0.247 C2 N1 #11 C7 #16 C8 1 34 1 1 0 178.203 0.001 0.000 0.000 0.250 C2 N1 #11 C7 #16 H9 1 34 1 5 0 57.400 0.001 0.000 0.000 0.247 C2 N1 #11 C7 #16 H10 1 34 1 5 0 -61.148 0.000 0.000 0.000 0.247 F3 C2 #8 N1 #11 C3 11 1 34 1 0 -167.633 0.025 0.000 0.000 0.250 F3 C2 #8 N1 #11 C5 11 1 34 1 0 69.300 0.015 0.000 0.000 0.250 F3 C2 #8 N1 #11 C7 11 1 34 1 0 -47.861 0.024 0.000 0.000 0.250 F4 C2 #8 N1 #11 C3 11 1 34 1 0 -57.542 0.001 0.000 0.000 0.250 F4 C2 #8 N1 #11 C5 11 1 34 1 0 179.391 0.000 0.000 0.000 0.250 F4 C2 #8 N1 #11 C7 11 1 34 1 0 62.230 0.001 0.000 0.000 0.250 N1 C3 #12 C4 #13 C9 34 1 1 1 0 5.771 -0.063 -0.647 0.550 0.590 N1 C3 #12 C4 #13 H3 34 1 1 5 0 -116.071 0.041 0.692 -0.530 0.278 N1 C3 #12 C4 #13 H4 34 1 1 5 0 127.709 0.069 0.692 -0.530 0.278 N1 C5 #14 C6 #15 C9 34 1 1 1 0 6.787 -0.065 -0.647 0.550 0.590 N1 C5 #14 C6 #15 H7 34 1 1 5 0 128.905 0.071 0.692 -0.530 0.278 N1 C5 #14 C6 #15 H8 34 1 1 5 0 -115.026 0.038 0.692 -0.530 0.278 N1 C7 #16 C8 #17 C9 34 1 1 1 0 3.633 -0.059 -0.647 0.550 0.590 N1 C7 #16 C8 #17 H11 34 1 1 5 0 125.628 0.066 0.692 -0.530 0.278 N1 C7 #16 C8 #17 H12 34 1 1 5 0 -118.129 0.048 0.692 -0.530 0.278 C3 N1 #11 C5 #14 C6 1 34 1 1 0 55.563 0.003 0.000 0.000 0.250 C3 N1 #11 C5 #14 H5 1 34 1 5 0 -63.816 0.002 0.000 0.000 0.247 C3 N1 #11 C5 #14 H6 1 34 1 5 0 174.036 0.006 0.000 0.000 0.247 C3 N1 #11 C7 #16 C8 1 34 1 1 0 -61.455 0.000 0.000 0.000 0.250 C3 N1 #11 C7 #16 H9 1 34 1 5 0 177.742 0.001 0.000 0.000 0.247 C3 N1 #11 C7 #16 H10 1 34 1 5 0 59.194 0.000 0.000 0.000 0.247 C3 C4 #13 C9 #18 C6 1 1 1 1 0 55.030 0.544 0.103 0.681 0.332 C3 C4 #13 C9 #18 C8 1 1 1 1 0 -62.203 0.610 0.103 0.681 0.332 C3 C4 #13 C9 #18 H13 1 1 1 5 0 176.489 0.000 0.639 -0.630 0.264 C4 C3 #12 N1 #11 C5 1 1 34 1 0 -63.046 0.002 0.000 0.000 0.250 C4 C3 #12 N1 #11 C7 1 1 34 1 0 55.831 0.003 0.000 0.000 0.250 C4 C9 #18 C6 #15 C5 1 1 1 1 0 -62.417 0.612 0.103 0.681 0.332 C4 C9 #18 C6 #15 H7 1 1 1 5 0 176.063 0.001 0.639 -0.630 0.264 C4 C9 #18 C6 #15 H8 1 1 1 5 0 59.115 0.020 0.639 -0.630 0.264 C4 C9 #18 C8 #17 C7 1 1 1 1 0 56.436 0.556 0.103 0.681 0.332 C4 C9 #18 C8 #17 H11 1 1 1 5 0 -65.028 -0.059 0.639 -0.630 0.264 C4 C9 #18 C8 #17 H12 1 1 1 5 0 177.888 0.000 0.639 -0.630 0.264 C5 N1 #11 C3 #12 H1 1 34 1 5 0 175.879 0.003 0.000 0.000 0.247 C5 N1 #11 C3 #12 H2 1 34 1 5 0 56.858 0.002 0.000 0.000 0.247 C5 N1 #11 C7 #16 C8 1 34 1 1 0 58.779 0.000 0.000 0.000 0.250 C5 N1 #11 C7 #16 H9 1 34 1 5 0 -62.024 0.001 0.000 0.000 0.247 C5 N1 #11 C7 #16 H10 1 34 1 5 0 179.428 0.000 0.000 0.000 0.247 C5 C6 #15 C9 #18 C8 1 1 1 1 0 54.637 0.541 0.103 0.681 0.332 C5 C6 #15 C9 #18 H13 1 1 1 5 0 176.174 0.001 0.639 -0.630 0.264 C6 C5 #14 N1 #11 C7 1 1 34 1 0 -64.703 0.004 0.000 0.000 0.250 C6 C9 #18 C4 #13 H3 1 1 1 5 0 176.562 0.000 0.639 -0.630 0.264 C6 C9 #18 C4 #13 H4 1 1 1 5 0 -66.391 -0.074 0.639 -0.630 0.264 C6 C9 #18 C8 #17 C7 1 1 1 1 0 -60.769 0.595 0.103 0.681 0.332 C6 C9 #18 C8 #17 H11 1 1 1 5 0 177.767 0.000 0.639 -0.630 0.264 C6 C9 #18 C8 #17 H12 1 1 1 5 0 60.682 -0.003 0.639 -0.630 0.264 C7 N1 #11 C3 #12 H1 1 34 1 5 0 -65.245 0.005 0.000 0.000 0.247 C7 N1 #11 C3 #12 H2 1 34 1 5 0 175.734 0.003 0.000 0.000 0.247 C7 N1 #11 C5 #14 H5 1 34 1 5 0 175.917 0.003 0.000 0.000 0.247 C7 N1 #11 C5 #14 H6 1 34 1 5 0 53.769 0.007 0.000 0.000 0.247 C7 C8 #17 C9 #18 H13 1 1 1 5 0 177.693 0.000 0.639 -0.630 0.264 C8 C9 #18 C4 #13 H3 1 1 1 5 0 59.329 0.016 0.639 -0.630 0.264 C8 C9 #18 C4 #13 H4 1 1 1 5 0 176.376 0.000 0.639 -0.630 0.264 C8 C9 #18 C6 #15 H7 1 1 1 5 0 -66.883 -0.079 0.639 -0.630 0.264 C8 C9 #18 C6 #15 H8 1 1 1 5 0 176.168 0.001 0.639 -0.630 0.264 C9 C4 #13 C3 #12 H1 1 1 1 5 0 125.779 -0.024 0.639 -0.630 0.264 C9 C4 #13 C3 #12 H2 1 1 1 5 0 -113.659 -0.080 0.639 -0.630 0.264 C9 C6 #15 C5 #14 H5 1 1 1 5 0 126.017 -0.023 0.639 -0.630 0.264 C9 C6 #15 C5 #14 H6 1 1 1 5 0 -110.975 -0.095 0.639 -0.630 0.264 C9 C8 #17 C7 #16 H9 1 1 1 5 0 123.663 -0.032 0.639 -0.630 0.264 C9 C8 #17 C7 #16 H10 1 1 1 5 0 -115.638 -0.070 0.639 -0.630 0.264 H1 C3 #12 C4 #13 H3 5 1 1 5 0 3.937 0.588 0.284 -1.386 0.314 H1 C3 #12 C4 #13 H4 5 1 1 5 0 -112.283 -0.797 0.284 -1.386 0.314 H2 C3 #12 C4 #13 H3 5 1 1 5 0 124.499 -0.570 0.284 -1.386 0.314 H2 C3 #12 C4 #13 H4 5 1 1 5 0 8.278 0.553 0.284 -1.386 0.314 H3 C4 #13 C9 #18 H13 5 1 1 5 0 -61.979 -0.871 0.284 -1.386 0.314 H4 C4 #13 C9 #18 H13 5 1 1 5 0 55.068 -0.703 0.284 -1.386 0.314 H5 C5 #14 C6 #15 H7 5 1 1 5 0 -111.864 -0.805 0.284 -1.386 0.314 H5 C5 #14 C6 #15 H8 5 1 1 5 0 4.205 0.586 0.284 -1.386 0.314 H6 C5 #14 C6 #15 H7 5 1 1 5 0 11.144 0.518 0.284 -1.386 0.314 H6 C5 #14 C6 #15 H8 5 1 1 5 0 127.213 -0.520 0.284 -1.386 0.314 H7 C6 #15 C9 #18 H13 5 1 1 5 0 54.654 -0.692 0.284 -1.386 0.314 H8 C6 #15 C9 #18 H13 5 1 1 5 0 -62.294 -0.877 0.284 -1.386 0.314 H9 C7 #16 C8 #17 H11 5 1 1 5 0 -114.342 -0.760 0.284 -1.386 0.314 H9 C7 #16 C8 #17 H12 5 1 1 5 0 1.901 0.596 0.284 -1.386 0.314 H10 C7 #16 C8 #17 H11 5 1 1 5 0 6.356 0.572 0.284 -1.386 0.314 H10 C7 #16 C8 #17 H12 5 1 1 5 0 122.600 -0.606 0.284 -1.386 0.314 H11 C8 #17 C9 #18 H13 5 1 1 5 0 56.229 -0.734 0.284 -1.386 0.314 H12 C8 #17 C9 #18 H13 5 1 1 5 0 -60.856 -0.846 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -0.2216 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -168.226 34.870 81.118 -46.248 -205.067 1.971 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 S1 #1 3.067 1.788 3.301 -1.514 22.056 4.075 0.120 O2 #4 S1 #1 3.468 0.180 0.866 -0.686 19.539 4.075 0.120 F1 #6 O1 #3 3.166 -0.053 0.147 -0.199 15.796 3.374 0.066 F1 #6 O2 #4 3.799 -0.046 0.014 -0.060 13.200 3.374 0.066 F2 #7 O1 #3 3.837 -0.044 0.012 -0.057 13.073 3.374 0.066 F2 #7 O2 #4 2.932 0.044 0.372 -0.328 17.039 3.374 0.066 C2 #8 S2 #2 3.492 0.319 1.143 -0.825 11.157 4.180 0.128 C2 #8 O1 #3 3.858 -0.068 0.056 -0.124 -72.043 3.795 0.069 C2 #8 O2 #4 3.146 0.205 0.672 -0.467 -88.084 3.795 0.069 C2 #8 F1 #6 3.897 -0.043 0.019 -0.062 -30.315 3.604 0.052 C2 #8 F2 #7 2.847 0.379 0.856 -0.477 -41.302 3.604 0.052 F3 #9 S2 #2 3.227 0.296 0.874 -0.578 -3.869 3.933 0.080 F3 #9 O2 #4 2.474 1.365 2.345 -0.980 26.840 3.374 0.066 F3 #9 C1 #5 2.715 0.757 1.403 -0.646 -30.550 3.604 0.052 F3 #9 F2 #7 2.396 0.468 1.146 -0.678 15.693 2.992 0.080 F4 #10 C1 #5 3.556 -0.052 0.061 -0.113 -23.426 3.604 0.052 F4 #10 F2 #7 3.396 -0.054 0.015 -0.070 11.140 2.992 0.080 N1 #11 S2 #2 4.192 -0.129 0.119 -0.248 -8.896 4.162 0.130 N1 #11 O1 #3 4.163 -0.055 0.020 -0.075 47.856 3.767 0.072 N1 #11 O2 #4 3.625 -0.068 0.117 -0.185 54.865 3.767 0.072 N1 #11 C1 #5 3.907 -0.070 0.071 -0.141 -63.544 3.914 0.070 C3 #12 S1 #1 3.164 1.762 3.317 -1.555 -17.928 4.180 0.128 C3 #12 F3 #9 3.670 -0.051 0.041 -0.092 -11.450 3.604 0.052 C3 #12 F4 #10 2.744 0.657 1.261 -0.604 -15.244 3.604 0.052 C4 #13 S1 #1 4.617 -0.098 0.035 -0.133 0.000 4.180 0.128 C4 #13 C2 #8 3.852 -0.067 0.090 -0.156 0.000 3.938 0.068 C5 #14 S1 #1 3.263 1.136 2.414 -1.278 -17.396 4.180 0.128 C5 #14 S2 #2 3.632 0.085 0.725 -0.639 5.094 4.180 0.128 C5 #14 O1 #3 3.320 0.031 0.361 -0.330 -29.742 3.795 0.069 C5 #14 O2 #4 3.032 0.419 1.011 -0.592 -32.514 3.795 0.069 C5 #14 C1 #5 4.033 -0.066 0.050 -0.116 40.815 3.938 0.068 C5 #14 F3 #9 2.962 0.185 0.555 -0.370 -14.143 3.604 0.052 C5 #14 F4 #10 3.664 -0.051 0.042 -0.093 -11.469 3.604 0.052 C5 #14 C4 #13 2.965 1.001 1.852 -0.851 0.000 3.938 0.068 C6 #15 S1 #1 4.635 -0.097 0.033 -0.130 0.000 4.180 0.128 C6 #15 S2 #2 5.026 -0.065 0.011 -0.076 0.000 4.180 0.128 C6 #15 O2 #4 4.371 -0.044 0.011 -0.055 0.000 3.795 0.069 C6 #15 C2 #8 3.865 -0.067 0.086 -0.153 0.000 3.938 0.068 C6 #15 C3 #12 2.879 1.455 2.482 -1.027 0.000 3.938 0.068 C7 #16 S1 #1 4.079 -0.126 0.175 -0.300 -13.955 4.180 0.128 C7 #16 O2 #4 4.237 -0.051 0.016 -0.067 -23.378 3.795 0.069 C7 #16 F3 #9 2.651 1.029 1.783 -0.753 -15.768 3.604 0.052 C7 #16 F4 #10 2.705 0.795 1.457 -0.662 -15.458 3.604 0.052 C7 #16 C4 #13 2.887 1.407 2.416 -1.009 0.000 3.938 0.068 C7 #16 C6 #15 2.939 1.123 2.023 -0.900 0.000 3.938 0.068 C8 #17 C2 #8 3.813 -0.065 0.102 -0.167 0.000 3.938 0.068 C8 #17 C3 #12 2.950 1.070 1.949 -0.879 0.000 3.938 0.068 C8 #17 C5 #14 2.883 1.431 2.449 -1.018 0.000 3.938 0.068 C9 #18 C2 #8 4.106 -0.064 0.040 -0.103 0.000 3.938 0.068 C9 #18 N1 #11 2.581 4.527 6.570 -2.043 0.000 3.914 0.070 H1 #19 S1 #1 3.382 0.045 0.282 -0.236 0.000 3.929 0.044 H1 #19 C2 #8 2.674 0.494 0.878 -0.384 0.000 3.599 0.028 H1 #19 F4 #10 2.332 0.343 0.736 -0.393 0.000 2.981 0.040 H1 #19 C5 #14 3.444 -0.026 0.049 -0.075 0.000 3.599 0.028 H1 #19 C7 #16 2.763 0.318 0.630 -0.312 0.000 3.599 0.028 H1 #19 C8 #17 3.397 -0.024 0.058 -0.082 0.000 3.599 0.028 H1 #19 C9 #18 3.295 -0.015 0.085 -0.100 0.000 3.599 0.028 H2 #20 S1 #1 2.783 1.383 2.209 -0.826 0.000 3.929 0.044 H2 #20 C2 #8 2.793 0.271 0.561 -0.290 0.000 3.599 0.028 H2 #20 F4 #10 3.213 -0.034 0.015 -0.049 0.000 2.981 0.040 H2 #20 C5 #14 2.694 0.447 0.813 -0.366 0.000 3.599 0.028 H2 #20 C6 #15 3.181 0.004 0.130 -0.126 0.000 3.599 0.028 H2 #20 C7 #16 3.440 -0.026 0.050 -0.075 0.000 3.599 0.028 H2 #20 C9 #18 3.202 0.000 0.120 -0.120 0.000 3.599 0.028 H3 #21 N1 #11 3.195 -0.005 0.116 -0.121 0.000 3.563 0.030 H3 #21 C6 #15 3.447 -0.026 0.049 -0.074 0.000 3.599 0.028 H3 #21 C7 #16 3.226 -0.005 0.109 -0.114 0.000 3.599 0.028 H3 #21 C8 #17 2.709 0.417 0.770 -0.353 0.000 3.599 0.028 H3 #21 H1 #19 2.289 0.231 0.464 -0.233 0.000 2.970 0.022 H3 #21 H2 #20 2.914 -0.021 0.028 -0.049 0.000 2.970 0.022 H4 #22 N1 #11 3.272 -0.017 0.087 -0.104 0.000 3.563 0.030 H4 #22 C5 #14 3.433 -0.025 0.051 -0.076 0.000 3.599 0.028 H4 #22 C6 #15 2.776 0.296 0.598 -0.302 0.000 3.599 0.028 H4 #22 C8 #17 3.444 -0.026 0.049 -0.075 0.000 3.599 0.028 H4 #22 H1 #19 2.854 -0.020 0.036 -0.056 0.000 2.970 0.022 H4 #22 H2 #20 2.272 0.257 0.502 -0.245 0.000 2.970 0.022 H5 #23 S1 #1 2.836 1.116 1.849 -0.733 0.000 3.929 0.044 H5 #23 S2 #2 3.159 0.243 0.610 -0.367 0.000 3.929 0.044 H5 #23 O1 #3 2.481 0.676 1.174 -0.498 0.000 3.368 0.034 H5 #23 O2 #4 3.029 -0.008 0.129 -0.137 0.000 3.368 0.034 H5 #23 C1 #5 3.612 -0.028 0.027 -0.055 0.000 3.599 0.028 H5 #23 C2 #8 2.753 0.334 0.653 -0.319 0.000 3.599 0.028 H5 #23 C3 #12 2.757 0.327 0.642 -0.315 0.000 3.599 0.028 H5 #23 C4 #13 3.403 -0.024 0.057 -0.081 0.000 3.599 0.028 H5 #23 C7 #16 3.421 -0.025 0.053 -0.078 0.000 3.599 0.028 H5 #23 C8 #17 3.895 -0.023 0.010 -0.033 0.000 3.599 0.028 H5 #23 C9 #18 3.287 -0.014 0.087 -0.101 0.000 3.599 0.028 H5 #23 H2 #20 2.500 0.044 0.177 -0.132 0.000 2.970 0.022 H6 #24 S1 #1 3.664 -0.033 0.107 -0.140 0.000 3.929 0.044 H6 #24 S2 #2 3.277 0.115 0.405 -0.290 0.000 3.929 0.044 H6 #24 O1 #3 3.312 -0.034 0.043 -0.077 0.000 3.368 0.034 H6 #24 O2 #4 2.298 1.592 2.403 -0.811 0.000 3.368 0.034 H6 #24 C2 #8 2.757 0.327 0.643 -0.315 0.000 3.599 0.028 H6 #24 F3 #9 2.664 -0.004 0.162 -0.166 0.000 2.981 0.040 H6 #24 C3 #12 3.428 -0.025 0.052 -0.077 0.000 3.599 0.028 H6 #24 C4 #13 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028 H6 #24 C7 #16 2.620 0.635 1.072 -0.437 0.000 3.599 0.028 H6 #24 C8 #17 3.144 0.014 0.149 -0.135 0.000 3.599 0.028 H6 #24 C9 #18 3.180 0.004 0.130 -0.126 0.000 3.599 0.028 H7 #25 N1 #11 3.284 -0.018 0.083 -0.101 0.000 3.563 0.030 H7 #25 C4 #13 3.448 -0.026 0.048 -0.074 0.000 3.599 0.028 H7 #25 C7 #16 3.408 -0.024 0.056 -0.080 0.000 3.599 0.028 H7 #25 C8 #17 2.782 0.287 0.585 -0.298 0.000 3.599 0.028 H7 #25 H5 #23 2.836 -0.020 0.039 -0.058 0.000 2.970 0.022 H7 #25 H6 #24 2.269 0.262 0.509 -0.247 0.000 2.970 0.022 H8 #26 N1 #11 3.191 -0.005 0.117 -0.122 0.000 3.563 0.030 H8 #26 C3 #12 3.206 -0.001 0.118 -0.119 0.000 3.599 0.028 H8 #26 C4 #13 2.711 0.413 0.764 -0.352 0.000 3.599 0.028 H8 #26 C8 #17 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028 H8 #26 H4 #22 2.551 0.024 0.140 -0.116 0.000 2.970 0.022 H8 #26 H5 #23 2.269 0.262 0.509 -0.247 0.000 2.970 0.022 H8 #26 H6 #24 2.922 -0.021 0.027 -0.048 0.000 2.970 0.022 H9 #27 S1 #1 4.324 -0.035 0.013 -0.047 0.000 3.929 0.044 H9 #27 O2 #4 3.678 -0.028 0.011 -0.039 0.000 3.368 0.034 H9 #27 C2 #8 2.631 0.604 1.030 -0.426 0.000 3.599 0.028 H9 #27 F3 #9 2.260 0.538 1.018 -0.480 0.000 2.981 0.040 H9 #27 F4 #10 3.070 -0.039 0.027 -0.066 0.000 2.981 0.040 H9 #27 C3 #12 3.441 -0.026 0.050 -0.075 0.000 3.599 0.028 H9 #27 C5 #14 2.705 0.425 0.781 -0.357 0.000 3.599 0.028 H9 #27 C6 #15 3.362 -0.021 0.066 -0.088 0.000 3.599 0.028 H9 #27 C9 #18 3.277 -0.013 0.090 -0.103 0.000 3.599 0.028 H9 #27 H6 #24 2.390 0.116 0.293 -0.177 0.000 2.970 0.022 H10 #28 S1 #1 4.304 -0.035 0.014 -0.049 0.000 3.929 0.044 H10 #28 C2 #8 2.652 0.547 0.952 -0.405 0.000 3.599 0.028 H10 #28 F3 #9 2.944 -0.040 0.047 -0.087 0.000 2.981 0.040 H10 #28 F4 #10 2.326 0.357 0.757 -0.400 0.000 2.981 0.040 H10 #28 C3 #12 2.706 0.424 0.780 -0.356 0.000 3.599 0.028 H10 #28 C4 #13 3.218 -0.003 0.113 -0.116 0.000 3.599 0.028 H10 #28 C5 #14 3.422 -0.025 0.053 -0.078 0.000 3.599 0.028 H10 #28 C9 #18 3.225 -0.005 0.110 -0.115 0.000 3.599 0.028 H10 #28 H1 #19 2.517 0.037 0.164 -0.127 0.000 2.970 0.022 H11 #29 N1 #11 3.267 -0.016 0.088 -0.105 0.000 3.563 0.030 H11 #29 C3 #12 3.400 -0.024 0.057 -0.081 0.000 3.599 0.028 H11 #29 C4 #13 2.760 0.322 0.636 -0.313 0.000 3.599 0.028 H11 #29 C6 #15 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H11 #29 H3 #21 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H11 #29 H9 #27 2.863 -0.020 0.034 -0.055 0.000 2.970 0.022 H11 #29 H10 #28 2.287 0.234 0.469 -0.235 0.000 2.970 0.022 H12 #30 N1 #11 3.217 -0.009 0.106 -0.116 0.000 3.563 0.030 H12 #30 C4 #13 3.443 -0.026 0.049 -0.075 0.000 3.599 0.028 H12 #30 C5 #14 3.229 -0.005 0.109 -0.114 0.000 3.599 0.028 H12 #30 C6 #15 2.725 0.384 0.724 -0.340 0.000 3.599 0.028 H12 #30 H7 #25 2.572 0.017 0.127 -0.110 0.000 2.970 0.022 H12 #30 H9 #27 2.282 0.241 0.480 -0.238 0.000 2.970 0.022 H12 #30 H10 #28 2.913 -0.021 0.028 -0.049 0.000 2.970 0.022 H13 #31 N1 #11 3.676 -0.029 0.020 -0.048 0.000 3.563 0.030 H13 #31 C3 #12 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H13 #31 C5 #14 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H13 #31 C7 #16 3.474 -0.027 0.044 -0.071 0.000 3.599 0.028 H13 #31 H3 #21 2.527 0.032 0.156 -0.123 0.000 2.970 0.022 H13 #31 H4 #22 2.487 0.051 0.188 -0.137 0.000 2.970 0.022 H13 #31 H7 #25 2.487 0.051 0.187 -0.137 0.000 2.970 0.022 H13 #31 H8 #26 2.530 0.032 0.154 -0.123 0.000 2.970 0.022 H13 #31 H11 #29 2.495 0.047 0.180 -0.134 0.000 2.970 0.022 H13 #31 H12 #30 2.520 0.035 0.161 -0.125 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 8-AMINO-3-BETA-D-RIBOFURANOSYL-1,2,4-TRIAZOLO(4,3-B)PYRIDAZ 981051421 New Structure Name/Conformational Index: VAPZOB10 RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 18 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5B N2 #2 N5B C1 #3 C5A N3 #4 NPYL N4 #5 N=C C2 #6 C=N C3 #7 C=C C4 #8 C=C C5 #9 C5A N5 #10 NC=C C6 #11 CR C7 #12 CR C8 #13 CR C9 #14 CR C10 #15 CR O1 #16 OR O2 #17 OR O3 #18 OR O4 #19 OR H1 #20 HC H2 #21 HC H3 #22 HNCC H4 #23 HNCC H5 #24 HC H6 #25 HC H7 #26 HC H8 #27 HC H9 #28 HC H10 #29 HC H11 #30 HOR H12 #31 HOR H13 #32 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 66 N2 #2 66 C1 #3 63 N3 #4 39 N4 #5 9 C2 #6 3 C3 #7 2 C4 #8 2 C5 #9 63 N5 #10 40 C6 #11 1 C7 #12 1 C8 #13 1 C9 #14 1 C10 #15 1 O1 #16 6 O2 #17 6 O3 #18 6 O4 #19 6 H1 #20 5 H2 #21 5 H3 #22 28 H4 #23 28 H5 #24 5 H6 #25 5 H7 #26 5 H8 #27 5 H9 #28 5 H10 #29 5 H11 #30 21 H12 #31 21 H13 #32 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 N3 #4 0.000 N4 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 N5 #10 0.000 C6 #11 0.000 C7 #12 0.000 C8 #13 0.000 C9 #14 0.000 C10 #15 0.000 O1 #16 0.000 O2 #17 0.000 O3 #18 0.000 O4 #19 0.000 H1 #20 0.000 H2 #21 0.000 H3 #22 0.000 H4 #23 0.000 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.000 H12 #31 0.000 H13 #32 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.338 N2 #2 -0.338 C1 #3 0.007 N3 #4 0.505 N4 #5 -0.652 C2 #6 0.376 C3 #7 -0.136 C4 #8 0.145 C5 #9 0.142 N5 #10 -0.900 C6 #11 0.460 C7 #12 0.280 C8 #13 0.280 C9 #14 0.280 C10 #15 0.280 O1 #16 -0.680 O2 #17 -0.680 O3 #18 -0.560 O4 #19 -0.680 H1 #20 0.060 H2 #21 0.150 H3 #22 0.400 H4 #23 0.400 H5 #24 0.000 H6 #25 0.000 H7 #26 0.000 H8 #27 0.000 H9 #28 0.000 H10 #29 0.000 H11 #30 0.400 H12 #31 0.400 H13 #32 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 105.60155 Bond Stretching 2.56724 Angle Bending 7.58433 Out-of-Plane Bending -0.92790 Stretch-Bend -0.03306 Bond Torsion Rotatable Bonds 5.42081 Ring Bonds 11.05164 Total Torsion 16.47245 Nonbonded vdW Repulsion 53.04749 vdW Attraction -32.33644 Net vdW 20.71105 Electrostatic 59.22743 RMS gradient = 3.30E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 66 66 0 1.375 1.368 0.007 0.015 3.874 N1 #1 C5 #9 66 63 0 1.318 1.313 0.005 0.016 8.326 N2 #2 C1 #3 66 63 0 1.322 1.313 0.009 0.043 8.326 C1 #3 N3 #4 63 39 0 1.374 1.364 0.010 0.042 6.301 C1 #3 C6 #11 63 1 0 1.483 1.471 0.012 0.049 4.481 N3 #4 N4 #5 39 9 1 1.366 1.337 0.029 0.273 4.685 N3 #4 C5 #9 39 63 0 1.380 1.364 0.016 0.115 6.301 N4 #5 C2 #6 9 3 0 1.295 1.290 0.005 0.016 10.077 C2 #6 C3 #7 3 2 1 1.482 1.468 0.014 0.062 4.565 C2 #6 H1 #20 3 5 0 1.103 1.101 0.002 0.002 4.650 C3 #7 C4 #8 2 2 0 1.343 1.333 0.010 0.070 9.505 C3 #7 H2 #21 2 5 0 1.081 1.083 -0.002 0.001 5.170 C4 #8 C5 #9 2 63 1 1.426 1.400 0.026 0.274 6.030 C4 #8 N5 #10 2 40 0 1.384 1.370 0.014 0.088 6.110 N5 #10 H3 #22 40 28 0 1.015 1.018 -0.003 0.003 6.576 N5 #10 H4 #23 40 28 0 1.022 1.018 0.004 0.009 6.576 C6 #11 C7 #12 1 1 0 1.532 1.508 0.024 0.175 4.258 C6 #11 O3 #18 1 6 0 1.451 1.418 0.033 0.381 5.047 C6 #11 H5 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #12 C8 #13 1 1 0 1.522 1.508 0.014 0.055 4.258 C7 #12 O1 #16 1 6 0 1.427 1.418 0.009 0.028 5.047 C7 #12 H6 #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #13 C9 #14 1 1 0 1.521 1.508 0.013 0.049 4.258 C8 #13 O2 #17 1 6 0 1.442 1.418 0.024 0.202 5.047 C8 #13 H7 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #14 C10 #15 1 1 0 1.532 1.508 0.024 0.164 4.258 C9 #14 O3 #18 1 6 0 1.449 1.418 0.031 0.335 5.047 C9 #14 H8 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #15 O4 #19 1 6 0 1.426 1.418 0.008 0.020 5.047 C10 #15 H9 #28 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #15 H10 #29 1 5 0 1.094 1.093 0.001 0.001 4.766 O1 #16 H11 #30 6 21 0 0.980 0.972 0.008 0.039 7.794 O2 #17 H12 #31 6 21 0 0.977 0.972 0.005 0.013 7.794 O4 #19 H13 #32 6 21 0 0.978 0.972 0.006 0.021 7.794 TOTAL BOND STRAIN ENERGY = 2.5672 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C5 66 66 63 0 107.773 106.735 1.038 0.033 1.406 N1 N2 #2 C1 66 66 63 0 108.065 106.735 1.330 0.054 1.406 N2 C1 #3 N3 66 63 39 0 109.405 110.865 -1.460 0.048 1.012 N2 C1 #3 C6 66 63 1 0 127.575 127.610 -0.035 0.000 0.865 N3 C1 #3 C6 39 63 1 0 123.004 121.832 1.172 0.028 0.935 C1 N3 #4 N4 63 39 9 1 127.364 127.725 -0.361 0.003 0.981 C1 N3 #4 C5 63 39 63 0 105.198 109.599 -4.401 0.504 1.152 N4 N3 #4 C5 9 39 63 1 127.434 127.725 -0.291 0.002 0.981 N3 N4 #5 C2 39 9 3 1 112.294 108.538 3.756 0.420 1.396 N4 C2 #6 C3 9 3 2 1 126.377 122.253 4.124 0.301 0.831 N4 C2 #6 H1 9 3 5 0 118.700 119.491 -0.791 0.009 0.623 C3 C2 #6 H1 2 3 5 1 114.923 115.350 -0.427 0.004 0.901 C2 C3 #7 C4 3 2 2 1 118.450 111.297 7.153 0.581 0.545 C2 C3 #7 H2 3 2 5 1 118.122 117.291 0.831 0.007 0.487 C4 C3 #7 H2 2 2 5 0 123.411 121.004 2.407 0.067 0.535 C3 C4 #8 C5 2 2 63 1 117.069 118.277 -1.208 0.031 0.948 C3 C4 #8 N5 2 2 40 0 122.427 126.830 -4.403 0.339 0.773 C5 C4 #8 N5 63 2 40 1 120.503 124.268 -3.765 0.294 0.922 N1 C5 #9 N3 66 63 39 0 109.552 110.865 -1.313 0.039 1.012 N1 C5 #9 C4 66 63 2 1 132.071 132.383 -0.312 0.002 0.828 N3 C5 #9 C4 39 63 2 1 118.369 117.864 0.505 0.006 1.027 C4 N5 #10 H3 2 40 28 0 114.567 111.053 3.514 0.203 0.767 C4 N5 #10 H4 2 40 28 0 111.616 111.053 0.563 0.005 0.767 H3 N5 #10 H4 28 40 28 0 112.626 109.160 3.466 0.144 0.560 C1 C6 #11 C7 63 1 1 0 112.165 110.058 2.107 0.096 1.006 C1 C6 #11 O3 63 1 6 0 107.303 106.535 0.768 0.017 1.351 C1 C6 #11 H5 63 1 5 0 111.458 110.467 0.991 0.013 0.621 C7 C6 #11 O3 1 1 6 0 107.336 108.133 -0.797 0.014 0.992 C7 C6 #11 H5 1 1 5 0 111.364 110.549 0.815 0.009 0.636 O3 C6 #11 H5 6 1 5 0 106.897 108.577 -1.680 0.049 0.781 C6 C7 #12 C8 1 1 1 0 102.160 109.608 -7.448 1.089 0.851 C6 C7 #12 O1 1 1 6 0 112.963 108.133 4.830 0.490 0.992 C6 C7 #12 H6 1 1 5 0 111.823 110.549 1.274 0.022 0.636 C8 C7 #12 O1 1 1 6 0 111.344 108.133 3.211 0.219 0.992 C8 C7 #12 H6 1 1 5 0 110.514 110.549 -0.035 0.000 0.636 O1 C7 #12 H6 6 1 5 0 108.006 108.577 -0.571 0.006 0.781 C7 C8 #13 C9 1 1 1 0 102.577 109.608 -7.031 0.968 0.851 C7 C8 #13 O2 1 1 6 0 108.009 108.133 -0.124 0.000 0.992 C7 C8 #13 H7 1 1 5 0 113.279 110.549 2.730 0.102 0.636 C9 C8 #13 O2 1 1 6 0 111.188 108.133 3.055 0.199 0.992 C9 C8 #13 H7 1 1 5 0 114.425 110.549 3.876 0.204 0.636 O2 C8 #13 H7 6 1 5 0 107.238 108.577 -1.339 0.031 0.781 C8 C9 #14 C10 1 1 1 0 113.412 109.608 3.804 0.263 0.851 C8 C9 #14 O3 1 1 6 0 104.953 108.133 -3.180 0.225 0.992 C8 C9 #14 H8 1 1 5 0 112.290 110.549 1.741 0.042 0.636 C10 C9 #14 O3 1 1 6 0 109.579 108.133 1.446 0.045 0.992 C10 C9 #14 H8 1 1 5 0 109.760 110.549 -0.789 0.009 0.636 O3 C9 #14 H8 6 1 5 0 106.489 108.577 -2.088 0.076 0.781 C9 C10 #15 O4 1 1 6 0 109.478 108.133 1.345 0.039 0.992 C9 C10 #15 H9 1 1 5 0 112.681 110.549 2.132 0.062 0.636 C9 C10 #15 H10 1 1 5 0 110.602 110.549 0.053 0.000 0.636 O4 C10 #15 H9 6 1 5 0 107.507 108.577 -1.070 0.020 0.781 O4 C10 #15 H10 6 1 5 0 108.047 108.577 -0.530 0.005 0.781 H9 C10 #15 H10 5 1 5 0 108.374 108.836 -0.462 0.002 0.516 C7 O1 #16 H11 1 6 21 0 105.876 106.503 -0.627 0.007 0.793 C8 O2 #17 H12 1 6 21 0 108.107 106.503 1.604 0.044 0.793 C6 O3 #18 C9 1 6 1 0 108.678 106.926 1.752 0.080 1.197 C10 O4 #19 H13 1 6 21 0 105.527 106.503 -0.976 0.017 0.793 TOTAL ANGLE STRAIN ENERGY = 7.5843 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C5 66 66 63 0 107.773 1.038 0.007 0.002 0.077 C5 N1 #1 N2 63 66 66 0 107.773 1.038 0.005 0.003 0.234 N1 N2 #2 C1 66 66 63 0 108.065 1.330 0.007 0.002 0.077 C1 N2 #2 N1 63 66 66 0 108.065 1.330 0.009 0.007 0.234 N2 C1 #3 N3 66 63 39 0 109.405 -1.460 0.009 -0.016 0.525 N3 C1 #3 N2 39 63 66 0 109.405 -1.460 0.010 -0.016 0.436 N2 C1 #3 C6 66 63 1 0 127.575 -0.035 0.009 0.000 0.300 C6 C1 #3 N2 1 63 66 0 127.575 -0.035 0.012 0.000 0.300 N3 C1 #3 C6 39 63 1 0 123.004 1.172 0.010 0.009 0.300 C6 C1 #3 N3 1 63 39 0 123.004 1.172 0.012 0.011 0.300 C1 N3 #4 N4 63 39 9 1 127.364 -0.361 0.010 -0.003 0.300 N4 N3 #4 C1 9 39 63 1 127.364 -0.361 0.029 -0.008 0.300 C1 N3 #4 C5 63 39 63 0 105.198 -4.401 0.010 -0.050 0.469 C5 N3 #4 C1 63 39 63 0 105.198 -4.401 0.016 -0.084 0.469 N4 N3 #4 C5 9 39 63 1 127.434 -0.291 0.029 -0.006 0.300 C5 N3 #4 N4 63 39 9 1 127.434 -0.291 0.016 -0.004 0.300 N3 N4 #5 C2 39 9 3 2 112.294 3.756 0.029 0.083 0.300 C2 N4 #5 N3 3 9 39 2 112.294 3.756 0.005 0.013 0.300 N4 C2 #6 C3 9 3 2 1 126.377 4.124 0.005 0.030 0.610 C3 C2 #6 N4 2 3 9 1 126.377 4.124 0.014 0.033 0.227 N4 C2 #6 H1 9 3 5 0 118.700 -0.791 0.005 -0.006 0.669 H1 C2 #6 N4 5 3 9 0 118.700 -0.791 0.002 0.000 0.037 C3 C2 #6 H1 2 3 5 1 114.923 -0.427 0.014 -0.006 0.407 H1 C2 #6 C3 5 3 2 1 114.923 -0.427 0.002 0.000 0.159 C2 C3 #7 C4 3 2 2 2 118.450 7.153 0.014 0.028 0.112 C4 C3 #7 C2 2 2 3 2 118.450 7.153 0.010 0.028 0.155 C2 C3 #7 H2 3 2 5 1 118.122 0.831 0.014 0.008 0.264 H2 C3 #7 C2 5 2 3 1 118.122 0.831 -0.002 -0.001 0.156 C4 C3 #7 H2 2 2 5 0 123.411 2.407 0.010 0.013 0.207 H2 C3 #7 C4 5 2 2 0 123.411 2.407 -0.002 -0.002 0.157 C3 C4 #8 C5 2 2 63 2 117.069 -1.208 0.010 -0.009 0.300 C5 C4 #8 C3 63 2 2 2 117.069 -1.208 0.026 -0.023 0.300 C3 C4 #8 N5 2 2 40 0 122.427 -4.403 0.010 -0.033 0.289 N5 C4 #8 C3 40 2 2 0 122.427 -4.403 0.014 -0.062 0.390 C5 C4 #8 N5 63 2 40 2 120.503 -3.765 0.026 -0.073 0.300 N5 C4 #8 C5 40 2 63 2 120.503 -3.765 0.014 -0.041 0.300 N1 C5 #9 N3 66 63 39 0 109.552 -1.313 0.005 -0.009 0.525 N3 C5 #9 N1 39 63 66 0 109.552 -1.313 0.016 -0.023 0.436 N1 C5 #9 C4 66 63 2 1 132.071 -0.312 0.005 -0.001 0.300 C4 C5 #9 N1 2 63 66 1 132.071 -0.312 0.026 -0.006 0.300 N3 C5 #9 C4 39 63 2 1 118.369 0.505 0.016 0.006 0.300 C4 C5 #9 N3 2 63 39 1 118.369 0.505 0.026 0.010 0.300 C4 N5 #10 H3 2 40 28 0 114.567 3.514 0.014 0.043 0.342 H3 N5 #10 C4 28 40 2 0 114.567 3.514 -0.003 -0.004 0.156 C4 N5 #10 H4 2 40 28 0 111.616 0.563 0.014 0.007 0.342 H4 N5 #10 C4 28 40 2 0 111.616 0.563 0.004 0.001 0.156 H3 N5 #10 H4 28 40 28 0 112.626 3.466 -0.003 -0.002 0.094 H4 N5 #10 H3 28 40 28 0 112.626 3.466 0.004 0.003 0.094 C1 C6 #11 C7 63 1 1 0 112.165 2.107 0.012 0.020 0.300 C7 C6 #11 C1 1 1 63 0 112.165 2.107 0.024 0.039 0.300 C1 C6 #11 O3 63 1 6 0 107.303 0.768 0.012 0.007 0.300 O3 C6 #11 C1 6 1 63 0 107.303 0.768 0.033 0.019 0.300 C1 C6 #11 H5 63 1 5 0 111.458 0.991 0.012 0.009 0.300 H5 C6 #11 C1 5 1 63 0 111.458 0.991 0.003 0.001 0.100 C7 C6 #11 O3 1 1 6 0 107.336 -0.797 0.024 -0.008 0.173 O3 C6 #11 C7 6 1 1 0 107.336 -0.797 0.033 -0.028 0.417 C7 C6 #11 H5 1 1 5 0 111.364 0.815 0.024 0.011 0.227 H5 C6 #11 C7 5 1 1 0 111.364 0.815 0.003 0.000 0.070 O3 C6 #11 H5 6 1 5 0 106.897 -1.680 0.033 -0.062 0.436 H5 C6 #11 O3 5 1 6 0 106.897 -1.680 0.003 0.000 0.013 C6 C7 #12 C8 1 1 1 0 102.160 -7.448 0.024 -0.094 0.206 C8 C7 #12 C6 1 1 1 0 102.160 -7.448 0.014 -0.052 0.206 C6 C7 #12 O1 1 1 6 0 112.963 4.830 0.024 0.051 0.173 O1 C7 #12 C6 6 1 1 0 112.963 4.830 0.009 0.045 0.417 C6 C7 #12 H6 1 1 5 0 111.823 1.274 0.024 0.018 0.227 H6 C7 #12 C6 5 1 1 0 111.823 1.274 0.003 0.001 0.070 C8 C7 #12 O1 1 1 6 0 111.344 3.211 0.014 0.019 0.173 O1 C7 #12 C8 6 1 1 0 111.344 3.211 0.009 0.030 0.417 C8 C7 #12 H6 1 1 5 0 110.514 -0.035 0.014 0.000 0.227 H6 C7 #12 C8 5 1 1 0 110.514 -0.035 0.003 0.000 0.070 O1 C7 #12 H6 6 1 5 0 108.006 -0.571 0.009 -0.006 0.436 H6 C7 #12 O1 5 1 6 0 108.006 -0.571 0.003 0.000 0.013 C7 C8 #13 C9 1 1 1 0 102.577 -7.031 0.014 -0.049 0.206 C9 C8 #13 C7 1 1 1 0 102.577 -7.031 0.013 -0.047 0.206 C7 C8 #13 O2 1 1 6 0 108.009 -0.124 0.014 -0.001 0.173 O2 C8 #13 C7 6 1 1 0 108.009 -0.124 0.024 -0.003 0.417 C7 C8 #13 H7 1 1 5 0 113.279 2.730 0.014 0.021 0.227 H7 C8 #13 C7 5 1 1 0 113.279 2.730 0.000 0.000 0.070 C9 C8 #13 O2 1 1 6 0 111.188 3.055 0.013 0.017 0.173 O2 C8 #13 C9 6 1 1 0 111.188 3.055 0.024 0.077 0.417 C9 C8 #13 H7 1 1 5 0 114.425 3.876 0.013 0.028 0.227 H7 C8 #13 C9 5 1 1 0 114.425 3.876 0.000 0.000 0.070 O2 C8 #13 H7 6 1 5 0 107.238 -1.339 0.024 -0.035 0.436 H7 C8 #13 O2 5 1 6 0 107.238 -1.339 0.000 0.000 0.013 C8 C9 #14 C10 1 1 1 0 113.412 3.804 0.013 0.025 0.206 C10 C9 #14 C8 1 1 1 0 113.412 3.804 0.024 0.047 0.206 C8 C9 #14 O3 1 1 6 0 104.953 -3.180 0.013 -0.018 0.173 O3 C9 #14 C8 6 1 1 0 104.953 -3.180 0.031 -0.104 0.417 C8 C9 #14 H8 1 1 5 0 112.290 1.741 0.013 0.013 0.227 H8 C9 #14 C8 5 1 1 0 112.290 1.741 0.002 0.001 0.070 C10 C9 #14 O3 1 1 6 0 109.579 1.446 0.024 0.015 0.173 O3 C9 #14 C10 6 1 1 0 109.579 1.446 0.031 0.047 0.417 C10 C9 #14 H8 1 1 5 0 109.760 -0.789 0.024 -0.011 0.227 H8 C9 #14 C10 5 1 1 0 109.760 -0.789 0.002 0.000 0.070 O3 C9 #14 H8 6 1 5 0 106.489 -2.088 0.031 -0.072 0.436 H8 C9 #14 O3 5 1 6 0 106.489 -2.088 0.002 0.000 0.013 C9 C10 #15 O4 1 1 6 0 109.478 1.345 0.024 0.014 0.173 O4 C10 #15 C9 6 1 1 0 109.478 1.345 0.008 0.011 0.417 C9 C10 #15 H9 1 1 5 0 112.681 2.132 0.024 0.029 0.227 H9 C10 #15 C9 5 1 1 0 112.681 2.132 0.000 0.000 0.070 C9 C10 #15 H10 1 1 5 0 110.602 0.053 0.024 0.001 0.227 H10 C10 #15 C9 5 1 1 0 110.602 0.053 0.001 0.000 0.070 O4 C10 #15 H9 6 1 5 0 107.507 -1.070 0.008 -0.009 0.436 H9 C10 #15 O4 5 1 6 0 107.507 -1.070 0.000 0.000 0.013 O4 C10 #15 H10 6 1 5 0 108.047 -0.530 0.008 -0.004 0.436 H10 C10 #15 O4 5 1 6 0 108.047 -0.530 0.001 0.000 0.013 H9 C10 #15 H10 5 1 5 0 108.374 -0.462 0.000 0.000 0.115 H10 C10 #15 H9 5 1 5 0 108.374 -0.462 0.001 0.000 0.115 C7 O1 #16 H11 1 6 21 0 105.876 -0.627 0.009 -0.004 0.256 H11 O1 #16 C7 21 6 1 0 105.876 -0.627 0.008 -0.002 0.143 C8 O2 #17 H12 1 6 21 0 108.107 1.604 0.024 0.025 0.256 H12 O2 #17 C8 21 6 1 0 108.107 1.604 0.005 0.003 0.143 C6 O3 #18 C9 1 6 1 0 108.678 1.752 0.033 0.046 0.309 C9 O3 #18 C6 1 6 1 0 108.678 1.752 0.031 0.043 0.309 C10 O4 #19 H13 1 6 21 0 105.527 -0.976 0.008 -0.005 0.256 H13 O4 #19 C10 21 6 1 0 105.527 -0.976 0.006 -0.002 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0331 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C1 N3 C6 #11 66 63 39 1 -1.129 0.001 0.050 N2 C1 C6 N3 #4 66 63 1 39 1.344 0.002 0.050 N3 C1 C6 N2 #2 39 63 1 66 -1.270 0.002 0.050 C1 N3 N4 C5 #9 63 39 9 63 -0.600 0.000 0.020 C1 N3 C5 N4 #5 63 39 63 9 0.494 0.000 0.020 N4 N3 C5 C1 #3 9 39 63 63 -0.600 0.000 0.020 N4 C2 C3 H1 #20 9 3 2 5 0.072 0.000 0.081 N4 C2 H1 C3 #7 9 3 5 2 -0.066 0.000 0.081 C3 C2 H1 N4 #5 2 3 5 9 0.064 0.000 0.081 C2 C3 C4 H2 #21 3 2 2 5 -1.288 0.000 0.012 C2 C3 H2 C4 #8 3 2 5 2 1.284 0.000 0.012 C4 C3 H2 C2 #6 2 2 5 3 -1.356 0.000 0.012 C3 C4 C5 N5 #10 2 2 63 40 0.164 0.000 0.020 C3 C4 N5 C5 #9 2 2 40 63 -0.173 0.000 0.020 C5 C4 N5 C3 #7 63 2 40 2 0.170 0.000 0.020 N1 C5 N3 C4 #8 66 63 39 2 -0.796 0.001 0.050 N1 C5 C4 N3 #4 66 63 2 39 1.011 0.001 0.050 N3 C5 C4 N1 #1 39 63 2 66 -0.853 0.001 0.050 C4 N5 H3 H4 #23 2 40 28 28 -45.833 -0.322 -0.007 C4 N5 H4 H3 #22 2 40 28 28 44.565 -0.305 -0.007 H3 N5 H4 C4 #8 28 40 28 2 -44.972 -0.310 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.9279 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 N3 66 66 63 39 0 -0.256 0.000 0.000 7.000 0.000 N1 N2 #2 C1 #3 C6 66 66 63 1 0 178.319 0.006 0.000 7.000 0.000 N1 C5 #9 N3 #4 C1 66 63 39 63 0 -0.823 0.001 0.000 4.000 0.000 N1 C5 #9 N3 #4 N4 66 63 39 9 0 178.555 0.003 0.000 4.000 0.000 N1 C5 #9 C4 #8 C3 66 63 2 2 1 -177.976 0.002 0.000 1.800 0.000 N1 C5 #9 C4 #8 N5 66 63 2 40 1 1.833 0.002 0.000 1.800 0.000 N2 N1 #1 C5 #9 N3 66 66 63 39 0 0.685 0.001 0.000 7.000 0.000 N2 N1 #1 C5 #9 C4 66 66 63 2 0 179.612 0.000 0.000 7.000 0.000 N2 C1 #3 N3 #4 N4 66 63 39 9 0 -178.727 0.002 0.000 4.000 0.000 N2 C1 #3 N3 #4 C5 66 63 39 63 0 0.652 0.001 0.000 4.000 0.000 N2 C1 #3 C6 #11 C7 66 63 1 1 0 -72.287 0.000 0.000 0.000 0.000 N2 C1 #3 C6 #11 O3 66 63 1 6 0 45.352 0.000 0.000 0.000 0.000 N2 C1 #3 C6 #11 H5 66 63 1 5 0 162.067 0.000 0.000 0.000 0.000 C1 N2 #2 N1 #1 C5 63 66 66 63 0 -0.267 0.000 0.000 7.000 0.000 C1 N3 #4 N4 #5 C2 63 39 9 3 1 179.497 0.000 0.000 6.000 0.000 C1 N3 #4 C5 #9 C4 63 39 63 2 0 -179.918 0.000 0.000 4.000 0.000 C1 C6 #11 C7 #12 C8 63 1 1 1 0 140.237 0.223 0.000 0.000 0.300 C1 C6 #11 C7 #12 O1 63 1 1 6 0 -100.050 0.225 0.000 0.000 0.300 C1 C6 #11 C7 #12 H6 63 1 1 5 0 22.044 0.211 0.000 0.000 0.300 C1 C6 #11 O3 #18 C9 63 1 6 1 0 -120.787 0.200 0.000 0.000 0.200 N3 C1 #3 C6 #11 C7 39 63 1 1 0 106.111 0.000 0.000 0.000 0.000 N3 C1 #3 C6 #11 O3 39 63 1 6 0 -136.250 0.000 0.000 0.000 0.000 N3 C1 #3 C6 #11 H5 39 63 1 5 0 -19.535 0.000 0.000 0.000 0.000 N3 N4 #5 C2 #6 C3 39 9 3 2 0 -0.329 0.001 0.000 16.000 0.000 N3 N4 #5 C2 #6 H1 39 9 3 5 0 179.753 0.000 0.000 16.000 0.000 N3 C5 #9 C4 #8 C3 39 63 2 2 1 0.875 0.000 0.000 1.800 0.000 N3 C5 #9 C4 #8 N5 39 63 2 40 1 -179.316 0.000 0.000 1.800 0.000 N4 N3 #4 C1 #3 C6 9 39 63 1 0 2.619 0.008 0.000 4.000 0.000 N4 N3 #4 C5 #9 C4 9 39 63 2 0 -0.540 0.000 0.000 4.000 0.000 N4 C2 #6 C3 #7 C4 9 3 2 2 1 0.733 0.777 0.296 1.514 0.481 N4 C2 #6 C3 #7 H2 9 3 2 5 1 179.273 0.000 -0.290 1.519 -0.470 C2 N4 #5 N3 #4 C5 3 9 39 63 1 0.252 0.000 0.000 6.000 0.000 C2 C3 #7 C4 #8 C5 3 2 2 63 0 -0.942 0.003 0.000 12.000 0.000 C2 C3 #7 C4 #8 N5 3 2 2 40 0 179.253 0.002 0.000 12.000 0.000 C3 C4 #8 N5 #10 H3 2 2 40 28 0 32.138 0.828 0.000 3.756 -0.530 C3 C4 #8 N5 #10 H4 2 2 40 28 0 161.643 0.259 0.000 3.756 -0.530 C4 C3 #7 C2 #6 H1 2 2 3 5 1 -179.346 0.000 -0.295 2.024 -0.590 C5 N3 #4 C1 #3 C6 63 39 63 1 0 -178.002 0.005 0.000 4.000 0.000 C5 C4 #8 C3 #7 H2 63 2 2 5 0 -179.399 0.001 0.000 12.000 0.000 C5 C4 #8 N5 #10 H3 63 2 40 28 2 -147.660 1.030 0.000 3.600 0.000 C5 C4 #8 N5 #10 H4 63 2 40 28 2 -18.156 0.350 0.000 3.600 0.000 N5 C4 #8 C3 #7 H2 40 2 2 5 0 0.796 0.002 0.000 12.000 0.000 C6 C7 #12 C8 #13 C9 1 1 1 1 5 -35.389 0.353 0.144 -0.547 1.126 C6 C7 #12 C8 #13 O2 1 1 1 6 0 82.123 1.476 -0.688 1.757 0.477 C6 C7 #12 C8 #13 H7 1 1 1 5 0 -159.251 0.012 0.639 -0.630 0.264 C6 C7 #12 O1 #16 H11 1 1 6 21 0 -92.226 0.402 0.000 0.270 0.237 C6 O3 #18 C9 #14 C8 1 6 1 1 5 -22.842 -0.370 0.000 0.243 -0.596 C6 O3 #18 C9 #14 C10 1 6 1 1 0 99.265 1.003 -0.681 0.755 0.755 C6 O3 #18 C9 #14 H8 1 6 1 5 0 -142.083 0.581 0.571 0.319 0.570 C7 C6 #11 O3 #18 C9 1 1 6 1 5 -0.043 -0.596 0.000 0.243 -0.596 C7 C8 #13 C9 #14 C10 1 1 1 1 0 -83.019 0.835 0.103 0.681 0.332 C7 C8 #13 C9 #14 O3 1 1 1 6 5 36.559 0.018 0.000 0.000 0.054 C7 C8 #13 C9 #14 H8 1 1 1 5 0 151.835 0.017 0.639 -0.630 0.264 C7 C8 #13 O2 #17 H12 1 1 6 21 0 -89.366 0.385 0.000 0.270 0.237 C8 C7 #12 C6 #11 O3 1 1 1 6 5 22.617 0.037 0.000 0.000 0.054 C8 C7 #12 C6 #11 H5 1 1 1 5 0 -94.066 -0.170 0.639 -0.630 0.264 C8 C7 #12 O1 #16 H11 1 1 6 21 0 22.054 0.204 0.000 0.270 0.237 C8 C9 #14 C10 #15 O4 1 1 1 6 0 177.671 0.004 -0.688 1.757 0.477 C8 C9 #14 C10 #15 H9 1 1 1 5 0 58.091 0.035 0.639 -0.630 0.264 C8 C9 #14 C10 #15 H10 1 1 1 5 0 -63.381 -0.039 0.639 -0.630 0.264 C9 C8 #13 C7 #12 O1 1 1 1 6 0 -156.232 0.418 -0.688 1.757 0.477 C9 C8 #13 C7 #12 H6 1 1 1 5 0 83.731 -0.179 0.639 -0.630 0.264 C9 C8 #13 O2 #17 H12 1 1 6 21 0 22.447 0.204 0.000 0.270 0.237 C9 C10 #15 O4 #19 H13 1 1 6 21 0 -60.450 0.204 0.000 0.270 0.237 C9 O3 #18 C6 #11 H5 1 6 1 5 0 119.539 0.956 0.571 0.319 0.570 C10 C9 #14 C8 #13 O2 1 1 1 6 0 161.753 0.256 -0.688 1.757 0.477 C10 C9 #14 C8 #13 H7 1 1 1 5 0 40.077 0.368 0.639 -0.630 0.264 O1 C7 #12 C6 #11 O3 6 1 1 6 0 142.331 1.233 0.408 1.397 0.961 O1 C7 #12 C6 #11 H5 6 1 1 5 0 25.647 -0.250 -0.654 1.072 0.279 O1 C7 #12 C8 #13 O2 6 1 1 6 0 -38.720 1.178 0.408 1.397 0.961 O1 C7 #12 C8 #13 H7 6 1 1 5 0 79.906 0.724 -0.654 1.072 0.279 O2 C8 #13 C7 #12 H6 6 1 1 5 0 -158.757 0.196 -0.654 1.072 0.279 O2 C8 #13 C9 #14 O3 6 1 1 6 0 -78.669 1.799 0.408 1.397 0.961 O2 C8 #13 C9 #14 H8 6 1 1 5 0 36.607 -0.116 -0.654 1.072 0.279 O3 C6 #11 C7 #12 H6 6 1 1 5 0 -95.575 0.946 -0.654 1.072 0.279 O3 C9 #14 C8 #13 H7 6 1 1 5 0 159.655 0.181 -0.654 1.072 0.279 O3 C9 #14 C10 #15 O4 6 1 1 6 0 60.772 1.368 0.408 1.397 0.961 O3 C9 #14 C10 #15 H9 6 1 1 5 0 -58.808 0.288 -0.654 1.072 0.279 O3 C9 #14 C10 #15 H10 6 1 1 5 0 179.720 0.000 -0.654 1.072 0.279 O4 C10 #15 C9 #14 H8 6 1 1 5 0 -55.835 0.227 -0.654 1.072 0.279 H1 C2 #6 C3 #7 H2 5 3 2 5 1 -0.806 0.015 -0.208 1.622 0.223 H5 C6 #11 C7 #12 H6 5 1 1 5 0 147.741 -0.197 0.284 -1.386 0.314 H6 C7 #12 C8 #13 H7 5 1 1 5 0 -40.131 -0.248 0.284 -1.386 0.314 H6 C7 #12 O1 #16 H11 5 1 6 21 0 143.562 0.191 0.596 -0.276 0.346 H7 C8 #13 C9 #14 H8 5 1 1 5 0 -85.069 -1.105 0.284 -1.386 0.314 H7 C8 #13 O2 #17 H12 5 1 6 21 0 148.223 0.157 0.596 -0.276 0.346 H8 C9 #14 C10 #15 H9 5 1 1 5 0 -175.415 -0.004 0.284 -1.386 0.314 H8 C9 #14 C10 #15 H10 5 1 1 5 0 63.112 -0.894 0.284 -1.386 0.314 H9 C10 #15 O4 #19 H13 5 1 6 21 0 62.264 0.222 0.596 -0.276 0.346 H10 C10 #15 O4 #19 H13 5 1 6 21 0 179.034 0.000 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 16.4725 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 85.359 20.711 53.047 -32.336 59.227 5.421 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N4 #5 N1 #1 3.528 -0.064 0.135 -0.198 15.345 3.709 0.071 N4 #5 N2 #2 3.524 -0.063 0.136 -0.200 15.361 3.709 0.071 C2 #6 N1 #1 3.983 -0.063 0.039 -0.102 -10.456 3.823 0.067 C2 #6 N2 #2 4.374 -0.044 0.011 -0.055 -9.532 3.823 0.067 C2 #6 C1 #3 3.533 0.062 0.411 -0.350 0.170 4.095 0.067 C3 #7 N1 #1 3.641 -0.038 0.178 -0.216 3.094 3.955 0.063 C3 #7 N2 #2 4.473 -0.043 0.013 -0.056 3.366 3.955 0.063 C3 #7 C1 #3 4.041 -0.064 0.108 -0.173 -0.072 4.193 0.068 C3 #7 N3 #4 2.693 4.577 6.626 -2.049 -6.220 4.095 0.069 C4 #8 N2 #2 3.586 -0.024 0.214 -0.238 -3.358 3.955 0.063 C4 #8 C1 #3 3.536 0.133 0.544 -0.411 0.065 4.193 0.068 C4 #8 N4 #5 2.893 1.696 2.800 -1.104 -8.000 4.015 0.066 C5 #9 C2 #6 2.698 4.363 6.328 -1.966 4.816 4.095 0.067 N5 #10 N1 #1 3.019 0.404 0.995 -0.591 24.690 3.767 0.070 N5 #10 N2 #2 4.336 -0.045 0.011 -0.056 23.037 3.767 0.070 N5 #10 C1 #3 4.623 -0.045 0.012 -0.057 -0.416 4.055 0.068 N5 #10 N3 #4 3.680 -0.055 0.169 -0.224 -30.355 3.938 0.072 N5 #10 N4 #5 4.277 -0.053 0.018 -0.071 45.031 3.841 0.072 N5 #10 C2 #6 3.728 -0.060 0.139 -0.199 -22.282 3.938 0.070 C6 #11 N1 #1 3.634 -0.062 0.117 -0.179 -10.515 3.795 0.067 C6 #11 N4 #5 3.016 0.623 1.318 -0.695 -24.366 3.867 0.069 C6 #11 C2 #6 4.290 -0.056 0.024 -0.080 13.219 3.961 0.068 C6 #11 C5 #9 3.620 0.002 0.290 -0.288 4.417 4.075 0.067 C7 #12 N1 #1 4.369 -0.043 0.011 -0.053 -7.114 3.795 0.067 C7 #12 N2 #2 3.229 0.101 0.486 -0.385 -7.189 3.795 0.067 C7 #12 N3 #4 3.485 0.020 0.341 -0.322 9.966 3.961 0.070 C7 #12 N4 #5 3.943 -0.068 0.054 -0.122 -15.182 3.867 0.069 C7 #12 C5 #9 4.472 -0.052 0.020 -0.072 2.909 4.075 0.067 C8 #13 N2 #2 4.161 -0.053 0.020 -0.074 -7.465 3.795 0.067 C8 #13 C1 #3 3.614 0.004 0.295 -0.291 0.124 4.075 0.067 C9 #14 N2 #2 3.665 -0.064 0.105 -0.169 -8.462 3.795 0.067 C9 #14 C1 #3 3.382 0.193 0.640 -0.447 0.132 4.075 0.067 C10 #15 N2 #2 3.447 -0.028 0.224 -0.252 -8.990 3.795 0.067 C10 #15 C1 #3 3.723 -0.034 0.206 -0.240 0.160 4.075 0.067 C10 #15 C6 #11 3.241 0.235 0.716 -0.480 9.747 3.938 0.068 C10 #15 C7 #12 3.119 0.476 1.091 -0.615 6.161 3.938 0.068 O1 #16 C1 #3 3.356 0.089 0.443 -0.354 -0.323 3.936 0.063 O1 #16 N3 #4 3.896 -0.068 0.050 -0.118 -28.906 3.799 0.070 O1 #16 N4 #5 3.922 -0.064 0.032 -0.096 37.062 3.682 0.073 O1 #16 C9 #14 3.634 -0.064 0.108 -0.173 -12.871 3.771 0.068 O2 #17 C1 #3 4.418 -0.045 0.014 -0.059 -0.329 3.936 0.063 O2 #17 C6 #11 2.968 0.529 1.171 -0.642 -25.815 3.771 0.068 O2 #17 C10 #15 3.795 -0.068 0.063 -0.130 -12.334 3.771 0.068 O2 #17 O1 #16 2.643 1.344 2.388 -1.044 42.758 3.558 0.076 O3 #18 N1 #1 4.164 -0.045 0.011 -0.056 14.922 3.590 0.074 O3 #18 N2 #2 2.895 0.381 0.979 -0.598 16.011 3.590 0.074 O3 #18 N3 #4 3.556 -0.054 0.160 -0.214 -19.537 3.799 0.070 O3 #18 N4 #5 4.185 -0.049 0.014 -0.063 28.626 3.682 0.073 O3 #18 C5 #9 4.452 -0.043 0.013 -0.056 -5.844 3.936 0.063 O3 #18 O1 #16 3.590 -0.076 0.068 -0.144 26.056 3.558 0.076 O3 #18 O2 #17 2.978 0.182 0.667 -0.486 31.325 3.558 0.076 O4 #19 N2 #2 3.708 -0.071 0.049 -0.120 20.315 3.590 0.074 O4 #19 C1 #3 4.199 -0.055 0.027 -0.082 -0.345 3.936 0.063 O4 #19 C6 #11 3.964 -0.062 0.036 -0.098 -25.876 3.771 0.068 O4 #19 C7 #12 4.284 -0.046 0.013 -0.059 -14.587 3.771 0.068 O4 #19 C8 #13 3.784 -0.068 0.065 -0.133 -12.367 3.771 0.068 O4 #19 O3 #18 2.845 0.458 1.110 -0.652 32.763 3.558 0.076 H1 #20 N3 #4 3.236 -0.001 0.120 -0.121 2.298 3.633 0.028 H1 #20 C4 #8 3.384 -0.002 0.102 -0.103 0.631 3.793 0.025 H1 #20 C5 #9 3.799 -0.025 0.024 -0.049 0.732 3.793 0.025 H2 #21 N3 #4 3.769 -0.027 0.018 -0.045 6.590 3.633 0.028 H2 #21 N4 #5 3.406 -0.031 0.042 -0.073 -7.048 3.489 0.031 H2 #21 C5 #9 3.378 -0.001 0.104 -0.104 1.542 3.793 0.025 H2 #21 N5 #10 2.694 0.415 0.779 -0.363 -12.252 3.563 0.030 H2 #21 H1 #20 2.457 0.067 0.215 -0.148 0.894 2.970 0.022 H3 #22 C3 #7 2.598 0.384 0.744 -0.360 -5.102 3.403 0.031 H3 #22 C5 #9 3.268 -0.029 0.052 -0.082 4.248 3.403 0.031 H3 #22 H2 #21 2.528 -0.008 0.073 -0.081 7.730 2.792 0.021 H4 #23 C3 #7 3.223 -0.027 0.062 -0.089 -4.127 3.403 0.031 H4 #23 C5 #9 2.523 0.566 1.000 -0.434 5.478 3.403 0.031 H5 #24 N2 #2 3.377 -0.034 0.032 -0.066 0.000 3.368 0.034 H5 #24 N3 #4 2.661 0.596 1.021 -0.425 0.000 3.633 0.028 H5 #24 N4 #5 2.645 0.420 0.795 -0.375 0.000 3.489 0.031 H5 #24 C2 #6 3.927 -0.023 0.010 -0.033 0.000 3.633 0.027 H5 #24 C5 #9 3.972 -0.023 0.014 -0.036 0.000 3.793 0.025 H5 #24 C8 #13 2.922 0.127 0.345 -0.217 0.000 3.599 0.028 H5 #24 C9 #14 3.065 0.041 0.201 -0.160 0.000 3.599 0.028 H5 #24 O1 #16 2.558 0.388 0.774 -0.387 0.000 3.325 0.035 H5 #24 O2 #17 2.989 -0.008 0.133 -0.141 0.000 3.325 0.035 H6 #25 N2 #2 2.891 0.038 0.219 -0.182 0.000 3.368 0.034 H6 #25 C1 #3 2.565 1.244 1.856 -0.612 0.000 3.793 0.025 H6 #25 N3 #4 3.563 -0.028 0.036 -0.064 0.000 3.633 0.028 H6 #25 C9 #14 2.816 0.240 0.516 -0.276 0.000 3.599 0.028 H6 #25 C10 #15 3.001 0.073 0.256 -0.183 0.000 3.599 0.028 H6 #25 O2 #17 3.330 -0.035 0.035 -0.070 0.000 3.325 0.035 H6 #25 O3 #18 2.976 -0.005 0.140 -0.145 0.000 3.325 0.035 H6 #25 H5 #24 3.050 -0.021 0.015 -0.036 0.000 2.970 0.022 H7 #26 C6 #11 3.354 -0.021 0.068 -0.089 0.000 3.599 0.028 H7 #26 C10 #15 2.737 0.363 0.694 -0.331 0.000 3.599 0.028 H7 #26 O1 #16 2.902 0.018 0.189 -0.171 0.000 3.325 0.035 H7 #26 O3 #18 3.328 -0.035 0.035 -0.070 0.000 3.325 0.035 H7 #26 H6 #25 2.439 0.078 0.233 -0.155 0.000 2.970 0.022 H8 #27 C6 #11 3.198 0.001 0.122 -0.121 0.000 3.599 0.028 H8 #27 C7 #12 3.321 -0.018 0.077 -0.095 0.000 3.599 0.028 H8 #27 O2 #17 2.586 0.330 0.690 -0.360 0.000 3.325 0.035 H8 #27 O4 #19 2.639 0.239 0.555 -0.316 0.000 3.325 0.035 H8 #27 H7 #26 2.748 -0.014 0.057 -0.072 0.000 2.970 0.022 H9 #28 N2 #2 2.724 0.164 0.430 -0.266 0.000 3.368 0.034 H9 #28 C1 #3 3.215 0.042 0.186 -0.144 0.000 3.793 0.025 H9 #28 C6 #11 3.092 0.031 0.181 -0.151 0.000 3.599 0.028 H9 #28 C7 #12 2.878 0.168 0.408 -0.240 0.000 3.599 0.028 H9 #28 C8 #13 2.832 0.220 0.486 -0.266 0.000 3.599 0.028 H9 #28 O3 #18 2.721 0.138 0.397 -0.260 0.000 3.325 0.035 H9 #28 H6 #25 2.416 0.094 0.259 -0.165 0.000 2.970 0.022 H9 #28 H7 #26 2.982 -0.022 0.020 -0.042 0.000 2.970 0.022 H9 #28 H8 #27 3.091 -0.020 0.013 -0.033 0.000 2.970 0.022 H10 #29 C7 #12 3.690 -0.027 0.020 -0.048 0.000 3.599 0.028 H10 #29 C8 #13 2.841 0.208 0.469 -0.260 0.000 3.599 0.028 H10 #29 O3 #18 3.389 -0.035 0.028 -0.062 0.000 3.325 0.035 H10 #29 H7 #26 2.611 0.006 0.106 -0.100 0.000 2.970 0.022 H10 #29 H8 #27 2.527 0.032 0.156 -0.123 0.000 2.970 0.022 H11 #30 C6 #11 2.871 0.013 0.169 -0.156 15.690 3.276 0.033 H11 #30 C8 #13 2.341 0.931 1.512 -0.581 11.669 3.276 0.033 H11 #30 O2 #17 2.018 0.076 0.215 -0.140 -43.679 2.469 0.019 H11 #30 H5 #24 2.746 -0.021 0.026 -0.047 0.000 2.792 0.021 H11 #30 H6 #25 2.774 -0.021 0.023 -0.044 0.000 2.792 0.021 H11 #30 H7 #26 2.802 -0.021 0.020 -0.041 0.000 2.792 0.021 H12 #31 C6 #11 2.841 0.024 0.191 -0.167 21.134 3.276 0.033 H12 #31 C7 #12 2.800 0.043 0.227 -0.184 9.789 3.276 0.033 H12 #31 C9 #14 2.389 0.732 1.241 -0.509 11.436 3.276 0.033 H12 #31 H5 #24 2.679 -0.020 0.036 -0.055 0.000 2.792 0.021 H12 #31 H7 #26 2.808 -0.021 0.020 -0.041 0.000 2.792 0.021 H12 #31 H8 #27 2.304 0.070 0.217 -0.147 0.000 2.792 0.021 H12 #31 H11 #30 2.612 -0.022 0.022 -0.043 19.961 2.614 0.022 H13 #32 C1 #3 3.575 -0.029 0.017 -0.045 0.238 3.403 0.031 H13 #32 C6 #11 3.530 -0.028 0.013 -0.041 17.069 3.276 0.033 H13 #32 C9 #14 2.542 0.320 0.662 -0.342 10.761 3.276 0.033 H13 #32 O3 #18 2.427 -0.019 0.023 -0.042 -30.031 2.469 0.019 H13 #32 H8 #27 2.875 -0.020 0.014 -0.035 0.000 2.792 0.021 H13 #32 H9 #28 2.264 0.098 0.263 -0.165 0.000 2.792 0.021 H13 #32 H10 #29 2.835 -0.021 0.017 -0.038 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,6-DIMETHYL-5H-FURO(3,2-B)PYRAN-5-ONE 981051421 New Structure Name/Conformational Index: VASDOI RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 4 SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 8 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C C3 #3 COO O1 #4 OC=O C4 #5 C5B C5 #6 C5B C6 #7 C5A O2 #8 OFUR C7 #9 C5A C8 #10 CR O3 #11 O=CO C9 #12 CR H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 C3 #3 3 O1 #4 6 C4 #5 64 C5 #6 64 C6 #7 63 O2 #8 59 C7 #9 63 C8 #10 1 O3 #11 7 C9 #12 1 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O1 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 O2 #8 0.000 C7 #9 0.000 C8 #10 0.000 O3 #11 0.000 C9 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.105 C2 #2 -0.124 C3 #3 0.706 O1 #4 -0.212 C4 #5 0.062 C5 #6 -0.150 C6 #7 -0.040 O2 #8 -0.280 C7 #9 0.095 C8 #10 0.138 O3 #11 -0.570 C9 #12 0.180 H1 #13 0.150 H2 #14 0.150 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 13.85041 Bond Stretching 0.89516 Angle Bending 9.06448 Out-of-Plane Bending 0.00000 Stretch-Bend 0.81903 Bond Torsion Rotatable Bonds -1.46928 Ring Bonds -0.86200 Total Torsion -2.33128 Nonbonded vdW Repulsion 27.09884 vdW Attraction -14.52626 Net vdW 12.57259 Electrostatic -7.16956 RMS gradient = 3.35E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.345 1.333 0.012 0.089 9.505 C1 #1 C7 #9 2 63 1 1.403 1.400 0.003 0.005 6.030 C1 #1 H1 #13 2 5 0 1.083 1.083 0.000 0.000 5.170 C2 #2 C3 #3 2 3 1 1.505 1.468 0.037 0.414 4.565 C2 #2 C8 #10 2 1 0 1.496 1.482 0.014 0.066 4.539 C3 #3 O1 #4 3 6 0 1.374 1.355 0.019 0.152 5.801 C3 #3 O3 #11 3 7 0 1.228 1.222 0.006 0.034 12.950 O1 #4 C4 #5 6 64 0 1.346 1.345 0.001 0.001 6.664 C4 #5 C5 #6 64 64 0 1.403 1.418 -0.015 0.069 4.313 C4 #5 C7 #9 64 63 0 1.374 1.377 -0.003 0.005 7.118 C5 #6 C6 #7 64 63 0 1.381 1.377 0.004 0.007 7.118 C5 #6 H2 #14 64 5 0 1.080 1.080 0.000 0.000 5.506 C6 #7 O2 #8 63 59 0 1.368 1.360 0.008 0.024 5.787 C6 #7 C9 #12 63 1 0 1.476 1.471 0.005 0.009 4.481 O2 #8 C7 #9 59 63 0 1.366 1.360 0.006 0.014 5.787 C8 #10 H3 #15 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #10 H4 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #10 H5 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #12 H6 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #12 H7 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #12 H8 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.8952 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C7 2 2 63 1 116.078 118.277 -2.199 0.102 0.948 C2 C1 #1 H1 2 2 5 0 123.626 121.004 2.622 0.079 0.535 C7 C1 #1 H1 63 2 5 1 120.296 120.000 0.296 0.001 0.550 C1 C2 #2 C3 2 2 3 1 121.101 111.297 9.804 1.070 0.545 C1 C2 #2 C8 2 2 1 0 122.839 122.141 0.698 0.007 0.672 C3 C2 #2 C8 3 2 1 1 116.061 116.104 -0.043 0.000 0.698 C2 C3 #3 O1 2 3 6 1 118.648 106.510 12.138 2.755 0.932 C2 C3 #3 O3 2 3 7 1 120.302 122.623 -2.321 0.112 0.936 O1 C3 #3 O3 6 3 7 0 121.049 124.425 -3.376 0.295 1.155 C3 O1 #4 C4 3 6 64 0 118.827 111.483 7.344 1.598 1.424 O1 C4 #5 C5 6 64 64 0 129.262 123.922 5.340 0.628 1.043 O1 C4 #5 C7 6 64 63 0 122.077 120.985 1.092 0.029 1.112 C5 C4 #5 C7 64 64 63 0 108.661 108.239 0.422 0.003 0.866 C4 C5 #6 C6 64 64 63 0 105.017 108.239 -3.222 0.202 0.866 C4 C5 #6 H2 64 64 5 0 128.162 127.405 0.757 0.007 0.546 C6 C5 #6 H2 63 64 5 0 126.821 126.170 0.651 0.005 0.501 C5 C6 #7 O2 64 63 59 0 110.496 110.108 0.388 0.003 1.035 C5 C6 #7 C9 64 63 1 0 133.417 131.378 2.039 0.066 0.737 O2 C6 #7 C9 59 63 1 0 116.087 115.253 0.834 0.018 1.175 C6 O2 #8 C7 63 59 63 0 107.250 106.313 0.937 0.024 1.273 C1 C7 #9 C4 2 63 64 1 123.268 133.818 -10.550 1.912 0.730 C1 C7 #9 O2 2 63 59 1 128.155 127.524 0.631 0.009 0.987 C4 C7 #9 O2 64 63 59 0 108.576 110.108 -1.532 0.054 1.035 C2 C8 #10 H3 2 1 5 0 111.808 110.292 1.516 0.032 0.632 C2 C8 #10 H4 2 1 5 0 110.550 110.292 0.258 0.001 0.632 C2 C8 #10 H5 2 1 5 0 110.550 110.292 0.258 0.001 0.632 H3 C8 #10 H4 5 1 5 0 107.580 108.836 -1.256 0.018 0.516 H3 C8 #10 H5 5 1 5 0 107.585 108.836 -1.251 0.018 0.516 H4 C8 #10 H5 5 1 5 0 108.637 108.836 -0.199 0.000 0.516 C6 C9 #12 H6 63 1 5 0 110.461 110.467 -0.006 0.000 0.621 C6 C9 #12 H7 63 1 5 0 110.465 110.467 -0.002 0.000 0.621 C6 C9 #12 H8 63 1 5 0 111.025 110.467 0.558 0.004 0.621 H6 C9 #12 H7 5 1 5 0 108.464 108.836 -0.372 0.002 0.516 H6 C9 #12 H8 5 1 5 0 108.170 108.836 -0.666 0.005 0.516 H7 C9 #12 H8 5 1 5 0 108.167 108.836 -0.669 0.005 0.516 TOTAL ANGLE STRAIN ENERGY = 9.0645 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C7 2 2 63 2 116.078 -2.199 0.012 -0.019 0.300 C7 C1 #1 C2 63 2 2 2 116.078 -2.199 0.003 -0.006 0.300 C2 C1 #1 H1 2 2 5 0 123.626 2.622 0.012 0.016 0.207 H1 C1 #1 C2 5 2 2 0 123.626 2.622 0.000 0.000 0.157 C7 C1 #1 H1 63 2 5 2 120.296 0.296 0.003 0.001 0.300 H1 C1 #1 C7 5 2 63 2 120.296 0.296 0.000 0.000 0.100 C1 C2 #2 C3 2 2 3 2 121.101 9.804 0.012 0.044 0.155 C3 C2 #2 C1 3 2 2 2 121.101 9.804 0.037 0.102 0.112 C1 C2 #2 C8 2 2 1 0 122.839 0.698 0.012 0.004 0.207 C8 C2 #2 C1 1 2 2 0 122.839 0.698 0.014 0.005 0.203 C3 C2 #2 C8 3 2 1 2 116.061 -0.043 0.037 -0.001 0.292 C8 C2 #2 C3 1 2 3 2 116.061 -0.043 0.014 0.000 0.244 C2 C3 #3 O1 2 3 6 1 118.648 12.138 0.037 0.482 0.429 O1 C3 #3 C2 6 3 2 1 118.648 12.138 0.019 0.280 0.473 C2 C3 #3 O3 2 3 7 1 120.302 -2.321 0.037 -0.046 0.214 O3 C3 #3 C2 7 3 2 1 120.302 -2.321 0.006 -0.028 0.794 O1 C3 #3 O3 6 3 7 0 121.049 -3.376 0.019 -0.081 0.494 O3 C3 #3 O1 7 3 6 0 121.049 -3.376 0.006 -0.030 0.578 C3 O1 #4 C4 3 6 64 0 118.827 7.344 0.019 0.108 0.300 C4 O1 #4 C3 64 6 3 0 118.827 7.344 0.001 0.007 0.300 O1 C4 #5 C5 6 64 64 0 129.262 5.340 0.001 0.005 0.300 C5 C4 #5 O1 64 64 6 0 129.262 5.340 -0.015 -0.059 0.300 O1 C4 #5 C7 6 64 63 0 122.077 1.092 0.001 0.001 0.300 C7 C4 #5 O1 63 64 6 0 122.077 1.092 -0.003 -0.003 0.300 C5 C4 #5 C7 64 64 63 0 108.661 0.422 -0.015 0.000 0.030 C7 C4 #5 C5 63 64 64 0 108.661 0.422 -0.003 -0.001 0.206 C4 C5 #6 C6 64 64 63 0 105.017 -3.222 -0.015 0.004 0.030 C6 C5 #6 C4 63 64 64 0 105.017 -3.222 0.004 -0.006 0.206 C4 C5 #6 H2 64 64 5 0 128.162 0.757 -0.015 -0.010 0.369 H2 C5 #6 C4 5 64 64 0 128.162 0.757 0.000 0.000 0.085 C6 C5 #6 H2 63 64 5 0 126.821 0.651 0.004 0.002 0.345 H2 C5 #6 C6 5 64 63 0 126.821 0.651 0.000 0.000 0.086 C5 C6 #7 O2 64 63 59 0 110.496 0.388 0.004 0.001 0.332 O2 C6 #7 C5 59 63 64 0 110.496 0.388 0.008 0.006 0.852 C5 C6 #7 C9 64 63 1 0 133.417 2.039 0.004 0.006 0.300 C9 C6 #7 C5 1 63 64 0 133.417 2.039 0.005 0.008 0.300 O2 C6 #7 C9 59 63 1 0 116.087 0.834 0.008 0.005 0.300 C9 C6 #7 O2 1 63 59 0 116.087 0.834 0.005 0.003 0.300 C6 O2 #8 C7 63 59 63 0 107.250 0.937 0.008 0.009 0.497 C7 O2 #8 C6 63 59 63 0 107.250 0.937 0.006 0.007 0.497 C1 C7 #9 C4 2 63 64 1 123.268 -10.550 0.003 -0.027 0.300 C4 C7 #9 C1 64 63 2 1 123.268 -10.550 -0.003 0.026 0.300 C1 C7 #9 O2 2 63 59 1 128.155 0.631 0.003 0.002 0.300 O2 C7 #9 C1 59 63 2 1 128.155 0.631 0.006 0.003 0.300 C4 C7 #9 O2 64 63 59 0 108.576 -1.532 -0.003 0.004 0.332 O2 C7 #9 C4 59 63 64 0 108.576 -1.532 0.006 -0.019 0.852 C2 C8 #10 H3 2 1 5 0 111.808 1.516 0.014 0.013 0.234 H3 C8 #10 C2 5 1 2 0 111.808 1.516 0.002 0.001 0.088 C2 C8 #10 H4 2 1 5 0 110.550 0.258 0.014 0.002 0.234 H4 C8 #10 C2 5 1 2 0 110.550 0.258 0.002 0.000 0.088 C2 C8 #10 H5 2 1 5 0 110.550 0.258 0.014 0.002 0.234 H5 C8 #10 C2 5 1 2 0 110.550 0.258 0.002 0.000 0.088 H3 C8 #10 H4 5 1 5 0 107.580 -1.256 0.002 -0.001 0.115 H4 C8 #10 H3 5 1 5 0 107.580 -1.256 0.002 -0.001 0.115 H3 C8 #10 H5 5 1 5 0 107.585 -1.251 0.002 -0.001 0.115 H5 C8 #10 H3 5 1 5 0 107.585 -1.251 0.002 -0.001 0.115 H4 C8 #10 H5 5 1 5 0 108.637 -0.199 0.002 0.000 0.115 H5 C8 #10 H4 5 1 5 0 108.637 -0.199 0.002 0.000 0.115 C6 C9 #12 H6 63 1 5 0 110.461 -0.006 0.005 0.000 0.300 H6 C9 #12 C6 5 1 63 0 110.461 -0.006 0.001 0.000 0.100 C6 C9 #12 H7 63 1 5 0 110.465 -0.002 0.005 0.000 0.300 H7 C9 #12 C6 5 1 63 0 110.465 -0.002 0.001 0.000 0.100 C6 C9 #12 H8 63 1 5 0 111.025 0.558 0.005 0.002 0.300 H8 C9 #12 C6 5 1 63 0 111.025 0.558 0.001 0.000 0.100 H6 C9 #12 H7 5 1 5 0 108.464 -0.372 0.001 0.000 0.115 H7 C9 #12 H6 5 1 5 0 108.464 -0.372 0.001 0.000 0.115 H6 C9 #12 H8 5 1 5 0 108.170 -0.666 0.001 0.000 0.115 H8 C9 #12 H6 5 1 5 0 108.170 -0.666 0.001 0.000 0.115 H7 C9 #12 H8 5 1 5 0 108.167 -0.669 0.001 0.000 0.115 H8 C9 #12 H7 5 1 5 0 108.167 -0.669 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8190 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C7 H1 #13 2 2 63 5 0.000 0.000 0.013 C2 C1 H1 C7 #9 2 2 5 63 0.000 0.000 0.013 C7 C1 H1 C2 #2 63 2 5 2 0.000 0.000 0.013 C1 C2 C3 C8 #10 2 2 3 1 0.000 0.000 0.026 C1 C2 C8 C3 #3 2 2 1 3 0.000 0.000 0.026 C3 C2 C8 C1 #1 3 2 1 2 0.000 0.000 0.026 C2 C3 O1 O3 #11 2 3 6 7 0.000 0.000 0.127 C2 C3 O3 O1 #4 2 3 7 6 0.000 0.000 0.127 O1 C3 O3 C2 #2 6 3 7 2 0.000 0.000 0.127 O1 C4 C5 C7 #9 6 64 64 63 0.000 0.000 0.040 O1 C4 C7 C5 #6 6 64 63 64 0.000 0.000 0.040 C5 C4 C7 O1 #4 64 64 63 6 0.000 0.000 0.040 C4 C5 C6 H2 #14 64 64 63 5 0.000 0.000 0.006 C4 C5 H2 C6 #7 64 64 5 63 0.000 0.000 0.006 C6 C5 H2 C4 #5 63 64 5 64 0.000 0.000 0.006 C5 C6 O2 C9 #12 64 63 59 1 0.000 0.000 0.050 C5 C6 C9 O2 #8 64 63 1 59 0.000 0.000 0.050 O2 C6 C9 C5 #6 59 63 1 64 0.000 0.000 0.050 C1 C7 C4 O2 #8 2 63 64 59 0.000 0.000 0.050 C1 C7 O2 C4 #5 2 63 59 64 0.000 0.000 0.050 C4 C7 O2 C1 #1 64 63 59 2 0.000 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 O1 2 2 3 6 1 0.002 -0.143 -0.143 1.466 0.000 C1 C2 #2 C3 #3 O3 2 2 3 7 1 179.999 0.000 0.362 1.978 0.000 C1 C2 #2 C8 #10 H3 2 2 1 5 0 0.001 -0.034 0.501 -0.410 -0.535 C1 C2 #2 C8 #10 H4 2 2 1 5 0 119.831 -0.718 0.501 -0.410 -0.535 C1 C2 #2 C8 #10 H5 2 2 1 5 0 -119.836 -0.718 0.501 -0.410 -0.535 C1 C7 #9 C4 #5 O1 2 63 64 6 0 0.000 0.000 0.000 7.000 0.000 C1 C7 #9 C4 #5 C5 2 63 64 64 0 179.999 0.000 0.000 7.000 0.000 C1 C7 #9 O2 #8 C6 2 63 59 63 0 -179.997 0.000 0.000 7.000 0.000 C2 C1 #1 C7 #9 C4 2 2 63 64 1 0.003 0.000 0.000 1.800 0.000 C2 C1 #1 C7 #9 O2 2 2 63 59 1 180.000 0.000 0.000 1.800 0.000 C2 C3 #3 O1 #4 C4 2 3 6 64 2 0.002 0.000 0.000 5.500 0.000 C3 C2 #2 C1 #1 C7 3 2 2 63 0 -0.004 0.000 0.000 12.000 0.000 C3 C2 #2 C1 #1 H1 3 2 2 5 0 -179.998 0.000 0.000 12.000 0.000 C3 C2 #2 C8 #10 H3 3 2 1 5 2 -179.996 0.000 0.000 0.000 -0.108 C3 C2 #2 C8 #10 H4 3 2 1 5 2 -60.166 0.000 0.000 0.000 -0.108 C3 C2 #2 C8 #10 H5 3 2 1 5 2 60.167 0.000 0.000 0.000 -0.108 C3 O1 #4 C4 #5 C5 3 6 64 64 0 179.999 0.000 0.000 3.600 0.000 C3 O1 #4 C4 #5 C7 3 6 64 63 0 -0.003 0.000 0.000 3.600 0.000 O1 C3 #3 C2 #2 C8 6 3 2 1 1 179.999 0.000 -0.211 1.925 -0.131 O1 C4 #5 C5 #6 C6 6 64 64 63 0 179.996 0.000 0.000 7.000 0.000 O1 C4 #5 C5 #6 H2 6 64 64 5 0 -0.002 0.000 0.000 7.000 0.000 O1 C4 #5 C7 #9 O2 6 64 63 59 0 -179.997 0.000 0.000 7.000 0.000 C4 O1 #4 C3 #3 O3 64 6 3 7 0 -179.995 0.000 0.700 6.500 -0.400 C4 C5 #6 C6 #7 O2 64 64 63 59 0 0.003 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 C9 64 64 63 1 0 179.999 0.000 0.000 7.000 0.000 C4 C7 #9 C1 #1 H1 64 63 2 5 1 179.998 0.000 0.000 1.800 0.000 C4 C7 #9 O2 #8 C6 64 63 59 63 0 0.000 0.000 0.000 7.000 0.000 C5 C4 #5 C7 #9 O2 64 64 63 59 0 0.002 0.000 0.000 7.000 0.000 C5 C6 #7 O2 #8 C7 64 63 59 63 0 -0.001 0.000 0.000 7.000 0.000 C5 C6 #7 C9 #12 H6 64 63 1 5 0 120.003 0.000 0.000 0.000 0.000 C5 C6 #7 C9 #12 H7 64 63 1 5 0 -119.994 0.000 0.000 0.000 0.000 C5 C6 #7 C9 #12 H8 64 63 1 5 0 0.004 0.000 0.000 0.000 0.000 C6 C5 #6 C4 #5 C7 63 64 64 63 0 -0.003 0.000 0.000 7.000 0.000 O2 C6 #7 C5 #6 H2 59 63 64 5 0 -179.999 0.000 0.000 7.000 0.000 O2 C6 #7 C9 #12 H6 59 63 1 5 0 -60.001 0.000 0.000 0.000 0.000 O2 C6 #7 C9 #12 H7 59 63 1 5 0 60.002 0.000 0.000 0.000 0.000 O2 C6 #7 C9 #12 H8 59 63 1 5 0 180.000 0.000 0.000 0.000 0.000 O2 C7 #9 C1 #1 H1 59 63 2 5 1 -0.006 0.000 0.000 1.800 0.000 C7 C1 #1 C2 #2 C8 63 2 2 1 0 179.999 0.000 0.000 12.000 0.000 C7 C4 #5 C5 #6 H2 63 64 64 5 0 179.999 0.000 0.000 7.000 0.000 C7 O2 #8 C6 #7 C9 63 59 63 1 0 -179.998 0.000 0.000 7.000 0.000 C8 C2 #2 C1 #1 H1 1 2 2 5 0 0.004 0.000 0.000 12.000 0.000 C8 C2 #2 C3 #3 O3 1 2 3 7 1 -0.004 -0.719 -0.401 2.028 -0.318 C9 C6 #7 C5 #6 H2 1 63 64 5 0 -0.003 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -2.3313 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 3.934 12.573 27.099 -14.526 -7.170 -1.469 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 C1 #1 2.859 1.457 2.448 -0.991 1.906 3.936 0.063 C4 #5 C2 #2 2.749 4.641 6.698 -2.057 -0.683 4.193 0.068 C5 #6 C1 #1 3.604 0.073 0.436 -0.363 1.074 4.193 0.068 C5 #6 C2 #2 4.127 -0.067 0.083 -0.151 1.476 4.193 0.068 C5 #6 C3 #3 3.693 -0.020 0.243 -0.262 -7.042 4.095 0.067 C6 #7 C1 #1 3.573 0.098 0.482 -0.384 0.289 4.193 0.068 C6 #7 C2 #2 4.490 -0.059 0.028 -0.087 0.362 4.193 0.068 C6 #7 C3 #3 4.499 -0.052 0.020 -0.072 -2.060 4.095 0.067 C6 #7 O1 #4 3.532 -0.012 0.242 -0.254 0.590 3.936 0.063 O2 #8 C2 #2 3.642 -0.044 0.152 -0.196 2.339 3.916 0.061 O2 #8 C3 #3 4.082 -0.055 0.024 -0.079 -15.876 3.776 0.066 O2 #8 O1 #4 3.507 -0.076 0.082 -0.158 4.156 3.526 0.076 C7 #9 C3 #3 2.739 3.779 5.567 -1.788 5.986 4.095 0.067 C8 #10 O1 #4 3.803 -0.068 0.061 -0.128 -1.894 3.771 0.068 C8 #10 C4 #5 4.241 -0.063 0.040 -0.102 0.663 4.075 0.067 C8 #10 C7 #9 3.746 -0.039 0.192 -0.231 0.861 4.075 0.067 O3 #11 C1 #1 3.583 -0.032 0.185 -0.217 4.103 3.916 0.061 O3 #11 C4 #5 3.470 0.005 0.273 -0.268 -2.501 3.916 0.061 O3 #11 C7 #9 3.967 -0.060 0.052 -0.112 -4.477 3.916 0.061 O3 #11 C8 #10 2.796 1.105 1.989 -0.885 -6.893 3.747 0.067 C9 #12 C4 #5 3.675 -0.020 0.241 -0.261 0.746 4.075 0.067 C9 #12 C7 #9 3.576 0.024 0.335 -0.312 1.175 4.075 0.067 H1 #13 C3 #3 3.493 -0.026 0.045 -0.071 7.439 3.633 0.027 H1 #13 C4 #5 3.413 -0.006 0.092 -0.098 0.669 3.793 0.025 H1 #13 O2 #8 2.797 0.051 0.255 -0.204 -3.674 3.280 0.036 H1 #13 C8 #10 2.779 0.293 0.593 -0.300 1.825 3.599 0.028 H2 #14 O1 #4 2.929 0.008 0.170 -0.161 -2.658 3.325 0.035 H2 #14 O2 #8 3.300 -0.036 0.033 -0.070 -3.123 3.280 0.036 H2 #14 C7 #9 3.306 0.014 0.134 -0.120 1.058 3.793 0.025 H2 #14 C9 #12 3.050 0.048 0.213 -0.165 2.169 3.599 0.028 H3 #15 C1 #1 2.635 0.943 1.459 -0.516 0.000 3.793 0.025 H3 #15 C3 #3 3.491 -0.026 0.046 -0.071 0.000 3.633 0.027 H3 #15 C7 #9 4.026 -0.022 0.011 -0.033 0.000 3.793 0.025 H3 #15 H1 #13 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H4 #16 C1 #1 3.208 0.044 0.190 -0.146 0.000 3.793 0.025 H4 #16 C3 #3 2.821 0.263 0.545 -0.283 0.000 3.633 0.027 H4 #16 O3 #11 2.781 0.061 0.273 -0.212 0.000 3.280 0.036 H5 #17 C1 #1 3.208 0.044 0.190 -0.146 0.000 3.793 0.025 H5 #17 C3 #3 2.822 0.263 0.545 -0.283 0.000 3.633 0.027 H5 #17 O3 #11 2.781 0.061 0.273 -0.212 0.000 3.280 0.036 H6 #18 C5 #6 3.312 0.012 0.131 -0.119 0.000 3.793 0.025 H6 #18 O2 #8 2.712 0.114 0.363 -0.249 0.000 3.280 0.036 H6 #18 C7 #9 3.945 -0.023 0.015 -0.038 0.000 3.793 0.025 H7 #19 C5 #6 3.312 0.012 0.131 -0.119 0.000 3.793 0.025 H7 #19 O2 #8 2.712 0.114 0.363 -0.249 0.000 3.280 0.036 H7 #19 C7 #9 3.945 -0.023 0.015 -0.038 0.000 3.793 0.025 H8 #20 C5 #6 2.818 0.432 0.769 -0.336 0.000 3.793 0.025 H8 #20 O2 #8 3.341 -0.036 0.029 -0.064 0.000 3.280 0.036 H8 #20 H2 #14 2.835 -0.020 0.039 -0.058 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BATZELLINE A METHANOL SOLVATE 981051421 New Structure Name/Conformational Index: VATKAC RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 6 SUBRING 2 has 2 PI electrons SUBRING 3 has 4 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL S1 #2 S O1 #3 O=CR O2 #4 O=CR N1 #5 NPYL N2 #6 NC=C C1 #7 C5B C2 #8 C=C C3 #9 C=C C4 #10 C=OR C5 #11 C=OR C6 #12 C5A C7 #13 C5A C8 #14 C5B C9 #15 CR C10 #16 CR C11 #17 CR C12 #18 CR H1 #19 HNCC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HC H11 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 S1 #2 15 O1 #3 7 O2 #4 7 N1 #5 39 N2 #6 40 C1 #7 64 C2 #8 2 C3 #9 2 C4 #10 3 C5 #11 3 C6 #12 63 C7 #13 63 C8 #14 64 C9 #15 1 C10 #16 1 C11 #17 1 C12 #18 1 H1 #19 28 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 5 H11 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 C11 #17 0.000 C12 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.140 S1 #2 -0.286 O1 #3 -0.570 O2 #4 -0.570 N1 #5 0.048 N2 #6 -0.869 C1 #7 -0.046 C2 #8 0.146 C3 #9 0.154 C4 #10 0.556 C5 #11 0.655 C6 #12 -0.237 C7 #13 -0.096 C8 #14 -0.181 C9 #15 0.181 C10 #16 0.369 C11 #17 0.256 C12 #18 0.230 H1 #19 0.400 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 88.96472 Bond Stretching 3.80325 Angle Bending 9.86619 Out-of-Plane Bending -0.28699 Stretch-Bend 1.04285 Bond Torsion Rotatable Bonds 2.41866 Ring Bonds -0.67227 Total Torsion 1.74639 Nonbonded vdW Repulsion 56.69897 vdW Attraction -34.11108 Net vdW 22.58789 Electrostatic 50.20514 RMS gradient = 3.28E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C3 #9 12 2 0 1.730 1.720 0.010 0.023 3.390 S1 #2 C7 #13 15 63 0 1.738 1.733 0.005 0.007 3.724 S1 #2 C12 #18 15 1 0 1.808 1.805 0.003 0.002 2.893 O1 #3 C4 #10 7 3 0 1.226 1.222 0.004 0.019 12.950 O2 #4 C5 #11 7 3 0 1.222 1.222 0.000 0.000 12.950 N1 #5 C6 #12 39 63 0 1.384 1.364 0.020 0.180 6.301 N1 #5 C7 #13 39 63 0 1.387 1.364 0.023 0.228 6.301 N1 #5 C11 #17 39 1 0 1.450 1.445 0.005 0.009 6.114 N2 #6 C2 #8 40 2 0 1.398 1.370 0.028 0.333 6.110 N2 #6 C10 #16 40 1 0 1.477 1.446 0.031 0.328 4.922 N2 #6 H1 #19 40 28 0 1.019 1.018 0.001 0.000 6.576 C1 #7 C2 #8 64 2 1 1.423 1.411 0.012 0.055 5.754 C1 #7 C6 #12 64 63 0 1.365 1.377 -0.012 0.075 7.118 C1 #7 C8 #14 64 64 0 1.403 1.418 -0.015 0.076 4.313 C2 #8 C3 #9 2 2 0 1.350 1.333 0.017 0.187 9.505 C3 #9 C4 #10 2 3 1 1.506 1.468 0.038 0.446 4.565 C4 #10 C5 #11 3 3 1 1.548 1.489 0.059 0.998 4.418 C5 #11 C6 #12 3 63 1 1.438 1.423 0.015 0.084 5.468 C7 #13 C8 #14 63 64 0 1.380 1.377 0.003 0.005 7.118 C8 #14 C9 #15 64 1 0 1.493 1.469 0.024 0.182 4.518 C9 #15 C10 #16 1 1 0 1.552 1.508 0.044 0.548 4.258 C9 #15 H2 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #15 H3 #21 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #16 H4 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #16 H5 #23 1 5 0 1.097 1.093 0.004 0.006 4.766 C11 #17 H6 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #17 H7 #25 1 5 0 1.090 1.093 -0.003 0.004 4.766 C11 #17 H8 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #18 H9 #27 1 5 0 1.093 1.093 0.000 0.000 4.766 C12 #18 H10 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C12 #18 H11 #29 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.8032 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C7 S1 #2 C12 63 15 1 0 100.151 98.330 1.821 0.094 1.304 C6 N1 #5 C7 63 39 63 0 108.862 109.599 -0.737 0.014 1.152 C6 N1 #5 C11 63 39 1 0 123.166 123.380 -0.214 0.001 0.854 C7 N1 #5 C11 63 39 1 0 127.970 123.380 4.590 0.382 0.854 C2 N2 #6 C10 2 40 1 0 121.630 118.873 2.757 0.163 0.998 C2 N2 #6 H1 2 40 28 0 113.677 111.053 2.624 0.114 0.767 C10 N2 #6 H1 1 40 28 0 115.330 112.374 2.956 0.129 0.689 C2 C1 #7 C6 2 64 63 1 124.420 122.947 1.473 0.041 0.861 C2 C1 #7 C8 2 64 64 1 125.362 125.433 -0.071 0.000 0.816 C6 C1 #7 C8 63 64 64 0 110.218 108.239 1.979 0.073 0.866 N2 C2 #8 C1 40 2 64 1 114.495 121.881 -7.386 1.201 0.955 N2 C2 #8 C3 40 2 2 0 126.756 126.830 -0.074 0.000 0.773 C1 C2 #8 C3 64 2 2 1 118.750 123.528 -4.778 0.448 0.866 CL1 C3 #9 C2 12 2 2 0 121.334 120.132 1.202 0.029 0.931 CL1 C3 #9 C4 12 2 3 1 117.098 114.732 2.366 0.120 0.997 C2 C3 #9 C4 2 2 3 1 121.564 111.297 10.267 1.169 0.545 O1 C4 #10 C3 7 3 2 1 122.252 122.623 -0.371 0.003 0.936 O1 C4 #10 C5 7 3 3 1 119.444 117.024 2.420 0.116 0.919 C3 C4 #10 C5 2 3 3 2 118.303 113.239 5.064 0.519 0.957 O2 C5 #11 C4 7 3 3 1 121.199 117.024 4.175 0.341 0.919 O2 C5 #11 C6 7 3 63 1 124.946 126.456 -1.510 0.052 1.036 C4 C5 #11 C6 3 3 63 2 113.854 112.685 1.169 0.029 0.981 N1 C6 #12 C1 39 63 64 0 106.554 107.255 -0.701 0.009 0.813 N1 C6 #12 C5 39 63 3 1 130.340 125.395 4.945 0.466 0.900 C1 C6 #12 C5 64 63 3 1 123.104 130.065 -6.961 0.853 0.766 S1 C7 #13 N1 15 63 39 0 122.747 117.958 4.789 0.517 1.064 S1 C7 #13 C8 15 63 64 0 128.837 129.284 -0.447 0.004 0.813 N1 C7 #13 C8 39 63 64 0 108.401 107.255 1.146 0.023 0.813 C1 C8 #14 C7 64 64 63 0 105.955 108.239 -2.284 0.101 0.866 C1 C8 #14 C9 64 64 1 0 120.334 128.061 -7.727 1.057 0.766 C7 C8 #14 C9 63 64 1 0 133.690 128.041 5.649 0.521 0.776 C8 C9 #15 C10 64 1 1 0 110.354 111.064 -0.710 0.011 0.988 C8 C9 #15 H2 64 1 5 0 111.485 110.457 1.028 0.014 0.622 C8 C9 #15 H3 64 1 5 0 108.428 110.457 -2.029 0.057 0.622 C10 C9 #15 H2 1 1 5 0 109.592 110.549 -0.957 0.013 0.636 C10 C9 #15 H3 1 1 5 0 109.146 110.549 -1.403 0.028 0.636 H2 C9 #15 H3 5 1 5 0 107.766 108.836 -1.070 0.013 0.516 N2 C10 #16 C9 40 1 1 0 112.705 108.678 4.027 0.390 1.130 N2 C10 #16 H4 40 1 5 0 109.351 109.870 -0.519 0.004 0.719 N2 C10 #16 H5 40 1 5 0 108.090 109.870 -1.780 0.051 0.719 C9 C10 #16 H4 1 1 5 0 109.733 110.549 -0.816 0.009 0.636 C9 C10 #16 H5 1 1 5 0 109.423 110.549 -1.126 0.018 0.636 H4 C10 #16 H5 5 1 5 0 107.386 108.836 -1.450 0.024 0.516 N1 C11 #17 H6 39 1 5 0 108.263 106.299 1.964 0.068 0.811 N1 C11 #17 H7 39 1 5 0 111.390 106.299 5.091 0.444 0.811 N1 C11 #17 H8 39 1 5 0 108.152 106.299 1.853 0.060 0.811 H6 C11 #17 H7 5 1 5 0 109.030 108.836 0.194 0.000 0.516 H6 C11 #17 H8 5 1 5 0 110.781 108.836 1.945 0.042 0.516 H7 C11 #17 H8 5 1 5 0 109.225 108.836 0.389 0.002 0.516 S1 C12 #18 H9 15 1 5 0 110.687 109.609 1.078 0.015 0.576 S1 C12 #18 H10 15 1 5 0 110.449 109.609 0.840 0.009 0.576 S1 C12 #18 H11 15 1 5 0 109.273 109.609 -0.336 0.001 0.576 H9 C12 #18 H10 5 1 5 0 109.265 108.836 0.429 0.002 0.516 H9 C12 #18 H11 5 1 5 0 108.543 108.836 -0.293 0.001 0.516 H10 C12 #18 H11 5 1 5 0 108.573 108.836 -0.263 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 9.8662 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C7 S1 #2 C12 63 15 1 0 100.151 1.821 0.005 0.007 0.300 C12 S1 #2 C7 1 15 63 0 100.151 1.821 0.003 0.004 0.300 C6 N1 #5 C7 63 39 63 0 108.862 -0.737 0.020 -0.018 0.469 C7 N1 #5 C6 63 39 63 0 108.862 -0.737 0.023 -0.020 0.469 C6 N1 #5 C11 63 39 1 0 123.166 -0.214 0.020 -0.005 0.500 C11 N1 #5 C6 1 39 63 0 123.166 -0.214 0.005 -0.001 0.313 C7 N1 #5 C11 63 39 1 0 127.970 4.590 0.023 0.132 0.500 C11 N1 #5 C7 1 39 63 0 127.970 4.590 0.005 0.017 0.313 C2 N2 #6 C10 2 40 1 0 121.630 2.757 0.028 0.059 0.300 C10 N2 #6 C2 1 40 2 0 121.630 2.757 0.031 0.065 0.300 C2 N2 #6 H1 2 40 28 0 113.677 2.624 0.028 0.064 0.342 H1 N2 #6 C2 28 40 2 0 113.677 2.624 0.001 0.001 0.156 C10 N2 #6 H1 1 40 28 0 115.330 2.956 0.031 0.055 0.238 H1 N2 #6 C10 28 40 1 0 115.330 2.956 0.001 0.001 0.091 C2 C1 #7 C6 2 64 63 1 124.420 1.473 0.012 0.013 0.300 C6 C1 #7 C2 63 64 2 1 124.420 1.473 -0.012 -0.013 0.300 C2 C1 #7 C8 2 64 64 1 125.362 -0.071 0.012 -0.001 0.300 C8 C1 #7 C2 64 64 2 1 125.362 -0.071 -0.015 0.001 0.300 C6 C1 #7 C8 63 64 64 0 110.218 1.979 -0.012 -0.012 0.206 C8 C1 #7 C6 64 64 63 0 110.218 1.979 -0.015 -0.002 0.030 N2 C2 #8 C1 40 2 64 2 114.495 -7.386 0.028 -0.157 0.300 C1 C2 #8 N2 64 2 40 2 114.495 -7.386 0.012 -0.065 0.300 N2 C2 #8 C3 40 2 2 0 126.756 -0.074 0.028 -0.002 0.390 C3 C2 #8 N2 2 2 40 0 126.756 -0.074 0.017 -0.001 0.289 C1 C2 #8 C3 64 2 2 2 118.750 -4.778 0.012 -0.042 0.300 C3 C2 #8 C1 2 2 64 2 118.750 -4.778 0.017 -0.061 0.300 CL1 C3 #9 C2 12 2 2 0 121.334 1.202 0.010 0.015 0.500 C2 C3 #9 CL1 2 2 12 0 121.334 1.202 0.017 0.015 0.300 CL1 C3 #9 C4 12 2 3 1 117.098 2.366 0.010 0.029 0.500 C4 C3 #9 CL1 3 2 12 1 117.098 2.366 0.038 0.068 0.300 C2 C3 #9 C4 2 2 3 2 121.564 10.267 0.017 0.067 0.155 C4 C3 #9 C2 3 2 2 2 121.564 10.267 0.038 0.111 0.112 O1 C4 #10 C3 7 3 2 1 122.252 -0.371 0.004 -0.003 0.794 C3 C4 #10 O1 2 3 7 1 122.252 -0.371 0.038 -0.008 0.214 O1 C4 #10 C5 7 3 3 1 119.444 2.420 0.004 0.024 0.866 C5 C4 #10 O1 3 3 7 1 119.444 2.420 0.059 -0.034 -0.093 C3 C4 #10 C5 2 3 3 3 118.303 5.064 0.038 0.146 0.300 C5 C4 #10 C3 3 3 2 3 118.303 5.064 0.059 0.227 0.300 O2 C5 #11 C4 7 3 3 1 121.199 4.175 0.000 0.003 0.866 C4 C5 #11 O2 3 3 7 1 121.199 4.175 0.059 -0.058 -0.093 O2 C5 #11 C6 7 3 63 2 124.946 -1.510 0.000 0.000 0.300 C6 C5 #11 O2 63 3 7 2 124.946 -1.510 0.015 -0.017 0.300 C4 C5 #11 C6 3 3 63 3 113.854 1.169 0.059 0.052 0.300 C6 C5 #11 C4 63 3 3 3 113.854 1.169 0.015 0.013 0.300 N1 C6 #12 C1 39 63 64 0 106.554 -0.701 0.020 -0.015 0.422 C1 C6 #12 N1 64 63 39 0 106.554 -0.701 -0.012 0.009 0.409 N1 C6 #12 C5 39 63 3 1 130.340 4.945 0.020 0.076 0.300 C5 C6 #12 N1 3 63 39 1 130.340 4.945 0.015 0.055 0.300 C1 C6 #12 C5 64 63 3 1 123.104 -6.961 -0.012 0.063 0.300 C5 C6 #12 C1 3 63 64 1 123.104 -6.961 0.015 -0.078 0.300 S1 C7 #13 N1 15 63 39 0 122.747 4.789 0.005 0.032 0.500 N1 C7 #13 S1 39 63 15 0 122.747 4.789 0.023 0.083 0.300 S1 C7 #13 C8 15 63 64 0 128.837 -0.447 0.005 -0.003 0.500 C8 C7 #13 S1 64 63 15 0 128.837 -0.447 0.003 -0.001 0.300 N1 C7 #13 C8 39 63 64 0 108.401 1.146 0.023 0.028 0.422 C8 C7 #13 N1 64 63 39 0 108.401 1.146 0.003 0.004 0.409 C1 C8 #14 C7 64 64 63 0 105.955 -2.284 -0.015 0.003 0.030 C7 C8 #14 C1 63 64 64 0 105.955 -2.284 0.003 -0.004 0.206 C1 C8 #14 C9 64 64 1 0 120.334 -7.727 -0.015 0.090 0.300 C9 C8 #14 C1 1 64 64 0 120.334 -7.727 0.024 -0.141 0.300 C7 C8 #14 C9 63 64 1 0 133.690 5.649 0.003 0.013 0.300 C9 C8 #14 C7 1 64 63 0 133.690 5.649 0.024 0.103 0.300 C8 C9 #15 C10 64 1 1 0 110.354 -0.710 0.024 -0.013 0.300 C10 C9 #15 C8 1 1 64 0 110.354 -0.710 0.044 -0.024 0.300 C8 C9 #15 H2 64 1 5 0 111.485 1.028 0.024 0.019 0.300 H2 C9 #15 C8 5 1 64 0 111.485 1.028 0.002 0.000 0.100 C8 C9 #15 H3 64 1 5 0 108.428 -2.029 0.024 -0.037 0.300 H3 C9 #15 C8 5 1 64 0 108.428 -2.029 0.004 -0.002 0.100 C10 C9 #15 H2 1 1 5 0 109.592 -0.957 0.044 -0.024 0.227 H2 C9 #15 C10 5 1 1 0 109.592 -0.957 0.002 0.000 0.070 C10 C9 #15 H3 1 1 5 0 109.146 -1.403 0.044 -0.035 0.227 H3 C9 #15 C10 5 1 1 0 109.146 -1.403 0.004 -0.001 0.070 H2 C9 #15 H3 5 1 5 0 107.766 -1.070 0.002 -0.001 0.115 H3 C9 #15 H2 5 1 5 0 107.766 -1.070 0.004 -0.001 0.115 N2 C10 #16 C9 40 1 1 0 112.705 4.027 0.031 0.095 0.300 C9 C10 #16 N2 1 1 40 0 112.705 4.027 0.044 0.134 0.300 N2 C10 #16 H4 40 1 5 0 109.351 -0.519 0.031 -0.014 0.335 H4 C10 #16 N2 5 1 40 0 109.351 -0.519 0.002 0.000 0.023 N2 C10 #16 H5 40 1 5 0 108.090 -1.780 0.031 -0.047 0.335 H5 C10 #16 N2 5 1 40 0 108.090 -1.780 0.004 0.000 0.023 C9 C10 #16 H4 1 1 5 0 109.733 -0.816 0.044 -0.021 0.227 H4 C10 #16 C9 5 1 1 0 109.733 -0.816 0.002 0.000 0.070 C9 C10 #16 H5 1 1 5 0 109.423 -1.126 0.044 -0.028 0.227 H5 C10 #16 C9 5 1 1 0 109.423 -1.126 0.004 -0.001 0.070 H4 C10 #16 H5 5 1 5 0 107.386 -1.450 0.002 -0.001 0.115 H5 C10 #16 H4 5 1 5 0 107.386 -1.450 0.004 -0.002 0.115 N1 C11 #17 H6 39 1 5 0 108.263 1.964 0.005 0.014 0.607 H6 C11 #17 N1 5 1 39 0 108.263 1.964 0.000 0.000 0.092 N1 C11 #17 H7 39 1 5 0 111.390 5.091 0.005 0.036 0.607 H7 C11 #17 N1 5 1 39 0 111.390 5.091 -0.003 -0.004 0.092 N1 C11 #17 H8 39 1 5 0 108.152 1.853 0.005 0.013 0.607 H8 C11 #17 N1 5 1 39 0 108.152 1.853 0.000 0.000 0.092 H6 C11 #17 H7 5 1 5 0 109.030 0.194 0.000 0.000 0.115 H7 C11 #17 H6 5 1 5 0 109.030 0.194 -0.003 0.000 0.115 H6 C11 #17 H8 5 1 5 0 110.781 1.945 0.000 0.000 0.115 H8 C11 #17 H6 5 1 5 0 110.781 1.945 0.000 0.000 0.115 H7 C11 #17 H8 5 1 5 0 109.225 0.389 -0.003 0.000 0.115 H8 C11 #17 H7 5 1 5 0 109.225 0.389 0.000 0.000 0.115 S1 C12 #18 H9 15 1 5 0 110.687 1.078 0.003 0.002 0.255 H9 C12 #18 S1 5 1 15 0 110.687 1.078 0.000 0.000 0.018 S1 C12 #18 H10 15 1 5 0 110.449 0.840 0.003 0.002 0.255 H10 C12 #18 S1 5 1 15 0 110.449 0.840 0.001 0.000 0.018 S1 C12 #18 H11 15 1 5 0 109.273 -0.336 0.003 -0.001 0.255 H11 C12 #18 S1 5 1 15 0 109.273 -0.336 0.000 0.000 0.018 H9 C12 #18 H10 5 1 5 0 109.265 0.429 0.000 0.000 0.115 H10 C12 #18 H9 5 1 5 0 109.265 0.429 0.001 0.000 0.115 H9 C12 #18 H11 5 1 5 0 108.543 -0.293 0.000 0.000 0.115 H11 C12 #18 H9 5 1 5 0 108.543 -0.293 0.000 0.000 0.115 H10 C12 #18 H11 5 1 5 0 108.573 -0.263 0.001 0.000 0.115 H11 C12 #18 H10 5 1 5 0 108.573 -0.263 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 1.0429 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C6 N1 C7 C11 #17 63 39 63 1 0.379 0.000 0.012 C6 N1 C11 C7 #13 63 39 1 63 -0.428 0.000 0.012 C7 N1 C11 C6 #12 63 39 1 63 0.454 0.000 0.012 C2 N2 C10 H1 #19 2 40 1 28 31.725 -0.110 -0.005 C2 N2 H1 C10 #16 2 40 28 1 -29.267 -0.094 -0.005 C10 N2 H1 C2 #8 1 40 28 2 29.693 -0.097 -0.005 C2 C1 C6 C8 #14 2 64 63 64 -0.212 0.000 0.040 C2 C1 C8 C6 #12 2 64 64 63 0.214 0.000 0.040 C6 C1 C8 C2 #8 63 64 64 2 -0.186 0.000 0.040 N2 C2 C1 C3 #9 40 2 64 2 0.000 0.000 0.020 N2 C2 C3 C1 #7 40 2 2 64 0.000 0.000 0.020 C1 C2 C3 N2 #6 64 2 2 40 0.000 0.000 0.020 CL1 C3 C2 C4 #10 12 2 2 3 -0.579 0.000 0.020 CL1 C3 C4 C2 #8 12 2 3 2 0.556 0.000 0.020 C2 C3 C4 CL1 #1 2 2 3 12 -0.581 0.000 0.020 O1 C4 C3 C5 #11 7 3 2 3 -0.384 0.000 0.130 O1 C4 C5 C3 #9 7 3 3 2 0.373 0.000 0.130 C3 C4 C5 O1 #3 2 3 3 7 -0.369 0.000 0.130 O2 C5 C4 C6 #12 7 3 3 63 -0.334 0.000 0.130 O2 C5 C6 C4 #10 7 3 63 3 0.348 0.000 0.130 C4 C5 C6 O2 #4 3 3 63 7 -0.312 0.000 0.130 N1 C6 C1 C5 #11 39 63 64 3 -0.379 0.000 0.050 N1 C6 C5 C1 #7 39 63 3 64 0.477 0.000 0.050 C1 C6 C5 N1 #5 64 63 3 39 -0.434 0.000 0.050 S1 C7 N1 C8 #14 15 63 39 64 1.225 0.002 0.050 S1 C7 C8 N1 #5 15 63 64 39 -1.323 0.002 0.050 N1 C7 C8 S1 #2 39 63 64 15 1.086 0.001 0.050 C1 C8 C7 C9 #15 64 64 63 1 -1.258 0.001 0.040 C1 C8 C9 C7 #13 64 64 1 63 1.402 0.002 0.040 C7 C8 C9 C1 #7 63 64 1 64 -1.673 0.002 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2870 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C3 #9 C2 #8 N2 12 2 2 40 0 -0.373 0.001 0.000 12.000 0.000 CL1 C3 #9 C2 #8 C1 12 2 2 64 0 179.621 0.001 0.000 12.000 0.000 CL1 C3 #9 C4 #10 O1 12 2 3 7 1 0.552 0.000 0.000 2.500 0.000 CL1 C3 #9 C4 #10 C5 12 2 3 3 1 -179.012 0.001 0.000 2.500 0.000 S1 C7 #13 N1 #5 C6 15 63 39 63 0 -179.790 0.000 0.000 4.000 0.000 S1 C7 #13 N1 #5 C11 15 63 39 1 0 -0.270 0.000 0.000 4.000 0.000 S1 C7 #13 C8 #14 C1 15 63 64 64 0 179.607 0.000 0.000 7.000 0.000 S1 C7 #13 C8 #14 C9 15 63 64 1 0 1.348 0.004 0.000 7.000 0.000 O1 C4 #10 C3 #9 C2 7 3 2 2 1 179.900 0.000 0.362 1.978 0.000 O1 C4 #10 C5 #11 O2 7 3 3 7 1 -0.645 -0.067 -0.260 1.084 0.193 O1 C4 #10 C5 #11 C6 7 3 3 63 1 179.720 0.000 0.000 0.600 0.000 O2 C5 #11 C4 #10 C3 7 3 3 2 1 178.932 0.000 0.000 0.600 0.000 O2 C5 #11 C6 #12 N1 7 3 63 39 1 1.433 0.002 0.000 2.500 0.000 O2 C5 #11 C6 #12 C1 7 3 63 64 1 -179.136 0.001 0.000 2.500 0.000 N1 C6 #12 C1 #7 C2 39 63 64 2 0 179.700 0.000 0.000 7.000 0.000 N1 C6 #12 C1 #7 C8 39 63 64 64 0 -0.074 0.000 0.000 7.000 0.000 N1 C6 #12 C5 #11 C4 39 63 3 3 1 -178.947 0.001 0.000 2.500 0.000 N1 C7 #13 S1 #2 C12 39 63 15 1 0 -100.947 1.372 0.000 1.423 0.000 N1 C7 #13 C8 #14 C1 39 63 64 64 0 1.001 0.002 0.000 7.000 0.000 N1 C7 #13 C8 #14 C9 39 63 64 1 0 -177.258 0.016 0.000 7.000 0.000 N2 C2 #8 C1 #7 C6 40 2 64 63 1 179.412 0.000 0.000 1.800 0.000 N2 C2 #8 C1 #7 C8 40 2 64 64 1 -0.848 0.000 0.000 1.800 0.000 N2 C2 #8 C3 #9 C4 40 2 2 3 0 -179.693 0.000 0.000 12.000 0.000 N2 C10 #16 C9 #15 C8 40 1 1 64 0 -41.454 0.065 0.000 0.000 0.300 N2 C10 #16 C9 #15 H2 40 1 1 5 0 -164.594 0.046 0.000 0.000 0.300 N2 C10 #16 C9 #15 H3 40 1 1 5 0 77.605 0.059 0.000 0.000 0.300 C1 C2 #8 N2 #6 C10 64 2 40 1 2 -21.420 0.480 0.000 3.600 0.000 C1 C2 #8 N2 #6 H1 64 2 40 28 2 -166.378 0.200 0.000 3.600 0.000 C1 C2 #8 C3 #9 C4 64 2 2 3 0 0.301 0.000 0.000 12.000 0.000 C1 C6 #12 N1 #5 C7 64 63 39 63 0 0.704 0.001 0.000 4.000 0.000 C1 C6 #12 N1 #5 C11 64 63 39 1 0 -178.843 0.002 0.000 4.000 0.000 C1 C6 #12 C5 #11 C4 64 63 3 3 1 0.484 0.000 0.000 2.500 0.000 C1 C8 #14 C9 #15 C10 64 64 1 1 0 23.177 0.000 0.000 0.000 0.000 C1 C8 #14 C9 #15 H2 64 64 1 5 0 145.207 0.000 0.000 0.000 0.000 C1 C8 #14 C9 #15 H3 64 64 1 5 0 -96.317 0.000 0.000 0.000 0.000 C2 N2 #6 C10 #16 C9 2 40 1 1 0 43.737 0.043 0.000 0.000 0.250 C2 N2 #6 C10 #16 H4 2 40 1 5 0 166.071 0.032 0.000 0.000 0.250 C2 N2 #6 C10 #16 H5 2 40 1 5 0 -77.321 0.048 0.000 0.000 0.250 C2 C1 #7 C6 #12 C5 2 64 63 3 0 0.153 0.000 0.000 7.000 0.000 C2 C1 #7 C8 #14 C7 2 64 64 63 0 179.650 0.000 0.000 7.000 0.000 C2 C1 #7 C8 #14 C9 2 64 64 1 0 -1.808 0.007 0.000 7.000 0.000 C2 C3 #9 C4 #10 C5 2 2 3 3 1 0.336 0.000 0.000 2.500 0.000 C3 C2 #8 N2 #6 C10 2 2 40 1 0 158.575 0.494 0.000 3.700 0.000 C3 C2 #8 N2 #6 H1 2 2 40 28 0 13.617 -0.257 0.000 3.756 -0.530 C3 C2 #8 C1 #7 C6 2 2 64 63 1 -0.584 0.000 0.000 1.800 0.000 C3 C2 #8 C1 #7 C8 2 2 64 64 1 179.157 0.000 0.000 1.800 0.000 C3 C4 #10 C5 #11 C6 2 3 3 63 1 -0.704 0.000 0.000 0.600 0.000 C5 C6 #12 N1 #5 C7 3 63 39 63 0 -179.793 0.000 0.000 4.000 0.000 C5 C6 #12 N1 #5 C11 3 63 39 1 0 0.659 0.001 0.000 4.000 0.000 C5 C6 #12 C1 #7 C8 3 63 64 64 0 -179.621 0.000 0.000 7.000 0.000 C6 N1 #5 C7 #13 C8 63 39 63 64 0 -1.081 0.001 0.000 4.000 0.000 C6 N1 #5 C11 #17 H6 63 39 1 5 0 58.034 0.000 0.000 0.000 -0.113 C6 N1 #5 C11 #17 H7 63 39 1 5 0 177.903 0.000 0.000 0.000 -0.113 C6 N1 #5 C11 #17 H8 63 39 1 5 0 -62.058 0.000 0.000 0.000 -0.113 C6 C1 #7 C8 #14 C7 63 64 64 63 0 -0.578 0.001 0.000 7.000 0.000 C6 C1 #7 C8 #14 C9 63 64 64 1 0 177.964 0.009 0.000 7.000 0.000 C7 S1 #2 C12 #18 H9 63 15 1 5 0 -61.661 0.001 0.000 0.000 0.400 C7 S1 #2 C12 #18 H10 63 15 1 5 0 59.483 0.000 0.000 0.000 0.400 C7 S1 #2 C12 #18 H11 63 15 1 5 0 178.857 0.000 0.000 0.000 0.400 C7 N1 #5 C11 #17 H6 63 39 1 5 0 -121.423 -0.113 0.000 0.000 -0.113 C7 N1 #5 C11 #17 H7 63 39 1 5 0 -1.554 -0.113 0.000 0.000 -0.113 C7 N1 #5 C11 #17 H8 63 39 1 5 0 118.485 -0.113 0.000 0.000 -0.113 C7 C8 #14 C9 #15 C10 63 64 1 1 0 -158.762 0.000 0.000 0.000 0.000 C7 C8 #14 C9 #15 H2 63 64 1 5 0 -36.731 0.000 0.000 0.000 0.000 C7 C8 #14 C9 #15 H3 63 64 1 5 0 81.744 0.000 0.000 0.000 0.000 C8 C7 #13 S1 #2 C12 64 63 15 1 0 80.625 1.385 0.000 1.423 0.000 C8 C7 #13 N1 #5 C11 64 63 39 1 0 178.438 0.003 0.000 4.000 0.000 C8 C9 #15 C10 #16 H4 64 1 1 5 0 -163.573 0.052 0.000 0.000 0.300 C8 C9 #15 C10 #16 H5 64 1 1 5 0 78.841 0.067 0.000 0.000 0.300 C9 C10 #16 N2 #6 H1 1 1 40 28 0 -171.839 0.011 0.000 0.000 0.250 H1 N2 #6 C10 #16 H4 28 40 1 5 0 -49.505 -0.041 0.000 -0.097 0.203 H1 N2 #6 C10 #16 H5 28 40 1 5 0 67.103 -0.075 0.000 -0.097 0.203 H2 C9 #15 C10 #16 H4 5 1 1 5 0 73.287 -1.052 0.284 -1.386 0.314 H2 C9 #15 C10 #16 H5 5 1 1 5 0 -44.299 -0.382 0.284 -1.386 0.314 H3 C9 #15 C10 #16 H4 5 1 1 5 0 -44.514 -0.389 0.284 -1.386 0.314 H3 C9 #15 C10 #16 H5 5 1 1 5 0 -162.101 -0.060 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 1.7464 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 75.212 22.588 56.699 -34.111 50.205 2.419 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 CL1 #1 2.991 1.195 2.503 -1.308 6.535 3.845 0.128 O2 #4 O1 #3 2.785 0.481 1.145 -0.664 28.546 3.493 0.076 N1 #5 O2 #4 3.035 0.374 0.936 -0.563 -2.191 3.776 0.068 N2 #6 CL1 #1 3.107 1.308 2.732 -1.425 9.599 3.995 0.139 N2 #6 N1 #5 4.543 -0.045 0.011 -0.056 -2.991 3.938 0.072 C1 #7 CL1 #1 4.004 -0.131 0.210 -0.341 0.396 4.142 0.136 C1 #7 S1 #2 3.932 -0.075 0.394 -0.469 0.823 4.286 0.134 C1 #7 O1 #3 4.049 -0.058 0.040 -0.098 2.124 3.916 0.061 C1 #7 O2 #4 3.594 -0.035 0.178 -0.213 1.792 3.916 0.061 C2 #8 O1 #3 3.606 -0.037 0.171 -0.208 -5.668 3.916 0.061 C2 #8 O2 #4 4.177 -0.053 0.026 -0.080 -6.538 3.916 0.061 C2 #8 N1 #5 3.581 0.031 0.361 -0.330 0.477 4.095 0.069 C3 #9 O2 #4 3.743 -0.056 0.108 -0.163 -5.779 3.916 0.061 C3 #9 N1 #5 4.189 -0.067 0.051 -0.119 0.576 4.095 0.069 C4 #10 N1 #5 3.856 -0.067 0.106 -0.173 1.686 3.984 0.070 C4 #10 N2 #6 3.825 -0.068 0.101 -0.169 -31.037 3.938 0.070 C4 #10 C1 #7 2.823 2.787 4.263 -1.477 -2.216 4.095 0.067 C5 #11 CL1 #1 4.195 -0.129 0.083 -0.212 -5.380 4.038 0.136 C5 #11 N2 #6 4.340 -0.054 0.020 -0.074 -43.057 3.938 0.070 C5 #11 C2 #8 2.955 1.683 2.787 -1.104 7.927 4.095 0.067 C6 #12 CL1 #1 4.574 -0.105 0.038 -0.142 2.379 4.142 0.136 C6 #12 S1 #2 3.922 -0.071 0.406 -0.477 4.243 4.286 0.134 C6 #12 O1 #3 3.626 -0.041 0.160 -0.201 9.137 3.916 0.061 C6 #12 N2 #6 3.667 -0.023 0.238 -0.262 13.777 4.055 0.068 C6 #12 C3 #9 2.844 3.331 4.989 -1.657 -3.144 4.193 0.068 C7 #13 O2 #4 4.349 -0.046 0.016 -0.061 4.114 3.916 0.061 C7 #13 N2 #6 4.157 -0.066 0.049 -0.115 6.558 4.055 0.068 C7 #13 C2 #8 3.602 0.074 0.439 -0.365 -0.952 4.193 0.068 C7 #13 C3 #9 4.584 -0.054 0.021 -0.076 -1.058 4.193 0.068 C7 #13 C4 #10 4.682 -0.044 0.012 -0.055 -3.727 4.095 0.067 C7 #13 C5 #11 3.666 -0.010 0.266 -0.275 -4.197 4.095 0.067 C8 #14 N2 #6 2.817 2.603 4.029 -1.425 13.664 4.055 0.068 C8 #14 C3 #9 3.706 0.011 0.314 -0.303 -1.853 4.193 0.068 C8 #14 C4 #10 4.218 -0.065 0.046 -0.110 -7.825 4.095 0.067 C8 #14 C5 #11 3.647 -0.002 0.283 -0.285 -7.988 4.095 0.067 C9 #15 S1 #2 3.512 0.276 1.070 -0.794 -3.619 4.180 0.128 C9 #15 N1 #5 3.722 -0.057 0.153 -0.210 0.569 3.961 0.070 C9 #15 C2 #8 2.983 1.407 2.408 -1.000 2.170 4.075 0.067 C9 #15 C3 #9 4.330 -0.059 0.030 -0.089 2.119 4.075 0.067 C9 #15 C6 #12 3.676 -0.020 0.241 -0.261 -2.863 4.075 0.067 C10 #16 CL1 #1 4.532 -0.095 0.028 -0.123 -3.745 4.017 0.136 C10 #16 S1 #2 4.949 -0.070 0.014 -0.084 -7.012 4.180 0.128 C10 #16 C1 #7 2.804 2.826 4.312 -1.486 -1.482 4.075 0.067 C10 #16 C3 #9 3.764 -0.043 0.180 -0.223 3.721 4.075 0.067 C10 #16 C6 #12 4.147 -0.065 0.053 -0.119 -6.909 4.075 0.067 C10 #16 C7 #13 3.839 -0.055 0.141 -0.196 -2.260 4.075 0.067 C11 #17 S1 #2 3.235 1.291 2.641 -1.350 -5.542 4.180 0.128 C11 #17 O2 #4 2.994 0.404 0.974 -0.571 -15.894 3.747 0.067 C11 #17 C1 #7 3.598 0.012 0.311 -0.299 -0.803 4.075 0.067 C11 #17 C5 #11 3.110 0.547 1.197 -0.650 13.193 3.961 0.068 C11 #17 C8 #14 3.658 -0.014 0.255 -0.269 -3.107 4.075 0.067 C12 #18 N1 #5 3.633 -0.039 0.207 -0.246 0.740 3.961 0.070 C12 #18 C1 #7 4.576 -0.047 0.015 -0.062 -0.760 4.075 0.067 C12 #18 C6 #12 4.656 -0.044 0.012 -0.055 -3.840 4.075 0.067 C12 #18 C8 #14 3.499 0.074 0.433 -0.359 -2.922 4.075 0.067 C12 #18 C9 #15 3.969 -0.067 0.061 -0.129 3.440 3.938 0.068 C12 #18 C11 #17 4.092 -0.064 0.041 -0.105 4.713 3.938 0.068 H1 #19 CL1 #1 2.663 -0.032 0.035 -0.068 -6.855 2.681 0.032 H1 #19 C1 #7 3.262 -0.029 0.054 -0.083 -1.384 3.403 0.031 H1 #19 C3 #9 2.630 0.322 0.654 -0.333 5.739 3.403 0.031 H1 #19 C9 #15 3.438 -0.030 0.018 -0.048 5.169 3.276 0.033 H2 #20 S1 #2 3.292 0.103 0.385 -0.281 0.000 3.929 0.044 H2 #20 N2 #6 3.439 -0.028 0.047 -0.075 0.000 3.563 0.030 H2 #20 C1 #7 3.362 0.002 0.110 -0.108 0.000 3.793 0.025 H2 #20 C2 #8 3.943 -0.023 0.015 -0.038 0.000 3.793 0.025 H2 #20 C7 #13 2.918 0.270 0.540 -0.269 0.000 3.793 0.025 H2 #20 C12 #18 3.383 -0.023 0.061 -0.084 0.000 3.599 0.028 H3 #21 S1 #2 3.786 -0.042 0.071 -0.113 0.000 3.929 0.044 H3 #21 N2 #6 2.913 0.118 0.338 -0.220 0.000 3.563 0.030 H3 #21 C1 #7 3.053 0.131 0.332 -0.201 0.000 3.793 0.025 H3 #21 C2 #8 3.446 -0.010 0.082 -0.092 0.000 3.793 0.025 H3 #21 C7 #13 3.096 0.101 0.285 -0.184 0.000 3.793 0.025 H4 #22 C1 #7 3.817 -0.024 0.023 -0.047 0.000 3.793 0.025 H4 #22 C2 #8 3.391 -0.003 0.099 -0.102 0.000 3.793 0.025 H4 #22 C8 #14 3.428 -0.008 0.087 -0.095 0.000 3.793 0.025 H4 #22 H1 #19 2.421 0.016 0.123 -0.107 0.000 2.792 0.021 H4 #22 H2 #20 2.599 0.009 0.112 -0.103 0.000 2.970 0.022 H4 #22 H3 #21 2.412 0.097 0.264 -0.167 0.000 2.970 0.022 H5 #23 C1 #7 3.159 0.066 0.227 -0.161 0.000 3.793 0.025 H5 #23 C2 #8 2.910 0.280 0.554 -0.274 0.000 3.793 0.025 H5 #23 C3 #9 4.041 -0.022 0.011 -0.032 0.000 3.793 0.025 H5 #23 C8 #14 2.899 0.296 0.576 -0.280 0.000 3.793 0.025 H5 #23 H1 #19 2.504 -0.004 0.082 -0.086 0.000 2.792 0.021 H5 #23 H2 #20 2.413 0.097 0.263 -0.166 0.000 2.970 0.022 H5 #23 H3 #21 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H6 #24 S1 #2 3.977 -0.044 0.038 -0.082 0.000 3.929 0.044 H6 #24 O2 #4 2.734 0.095 0.332 -0.236 0.000 3.280 0.036 H6 #24 C1 #7 3.957 -0.023 0.014 -0.037 0.000 3.793 0.025 H6 #24 C5 #11 3.055 0.058 0.227 -0.169 0.000 3.633 0.027 H6 #24 C6 #12 2.765 0.546 0.926 -0.379 0.000 3.793 0.025 H6 #24 C7 #13 3.234 0.035 0.174 -0.139 0.000 3.793 0.025 H7 #25 S1 #2 2.735 1.671 2.594 -0.923 0.000 3.929 0.044 H7 #25 C6 #12 3.392 -0.003 0.099 -0.102 0.000 3.793 0.025 H7 #25 C7 #13 2.702 0.717 1.157 -0.440 0.000 3.793 0.025 H7 #25 C8 #14 4.019 -0.022 0.012 -0.034 0.000 3.793 0.025 H7 #25 C12 #18 3.634 -0.028 0.025 -0.053 0.000 3.599 0.028 H8 #26 S1 #2 3.941 -0.044 0.043 -0.087 0.000 3.929 0.044 H8 #26 O2 #4 2.767 0.071 0.289 -0.219 0.000 3.280 0.036 H8 #26 C1 #7 3.979 -0.023 0.013 -0.036 0.000 3.793 0.025 H8 #26 C5 #11 3.099 0.039 0.193 -0.155 0.000 3.633 0.027 H8 #26 C6 #12 2.790 0.490 0.849 -0.358 0.000 3.793 0.025 H8 #26 C7 #13 3.217 0.041 0.185 -0.144 0.000 3.793 0.025 H9 #27 C7 #13 2.927 0.259 0.522 -0.264 0.000 3.793 0.025 H9 #27 C8 #14 3.260 0.027 0.158 -0.132 0.000 3.793 0.025 H9 #27 C9 #15 3.384 -0.023 0.061 -0.084 0.000 3.599 0.028 H9 #27 H2 #20 2.631 0.002 0.097 -0.095 0.000 2.970 0.022 H10 #28 N1 #5 3.427 -0.024 0.059 -0.083 0.000 3.633 0.028 H10 #28 C7 #13 2.903 0.290 0.568 -0.278 0.000 3.793 0.025 H10 #28 C8 #14 3.770 -0.025 0.027 -0.051 0.000 3.793 0.025 H10 #28 C11 #17 3.688 -0.027 0.021 -0.048 0.000 3.599 0.028 H11 #29 C7 #13 3.695 -0.024 0.034 -0.058 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-METHOXY-2-OXIMINO-3-METHYL-4-NITRO-3-PHOSPHOLENE-1-OXIDE 981051421 New Structure Name/Conformational Index: VAWDUS RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO2 O1 #2 OPO O2 #3 OP O3 #4 OXN O4 #5 O2N O5 #6 O2N N1 #7 N2OX N2 #8 NO2 C1 #9 C=N C2 #10 C=C C3 #11 C=C C4 #12 CR C5 #13 CR C6 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HNOX OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 6 O2 #3 32 O3 #4 32 O4 #5 32 O5 #6 32 N1 #7 67 N2 #8 45 C1 #9 3 C2 #10 2 C3 #11 2 C4 #12 1 C5 #13 1 C6 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 1.078 O1 #2 -0.551 O2 #3 -0.700 O3 #4 -0.633 O4 #5 -0.520 O5 #6 -0.520 N1 #7 0.337 N2 #8 0.836 C1 #9 -0.117 C2 #10 -0.124 C3 #11 0.066 C4 #12 0.138 C5 #13 0.138 C6 #14 0.280 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.292 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -19.81117 Bond Stretching 0.73759 Angle Bending 13.44492 Out-of-Plane Bending 0.02862 Stretch-Bend -0.35749 Bond Torsion Rotatable Bonds 4.13970 Ring Bonds 0.90001 Total Torsion 5.03971 Nonbonded vdW Repulsion 29.23960 vdW Attraction -19.95462 Net vdW 9.28498 Electrostatic -47.98950 RMS gradient = 3.45E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 6 0 1.612 1.630 -0.018 0.123 5.243 P1 #1 O2 #3 25 32 0 1.498 1.510 -0.012 0.086 8.296 P1 #1 C1 #9 25 3 0 1.777 1.792 -0.015 0.054 3.164 P1 #1 C4 #12 25 1 0 1.788 1.810 -0.022 0.106 2.980 O1 #2 C6 #14 6 1 0 1.416 1.418 -0.002 0.001 5.047 O3 #4 N1 #7 32 67 0 1.270 1.269 0.001 0.001 7.926 O4 #5 N2 #8 32 45 0 1.236 1.233 0.003 0.005 9.420 O5 #6 N2 #8 32 45 0 1.236 1.233 0.003 0.007 9.420 N1 #7 C1 #9 67 3 0 1.311 1.304 0.007 0.028 8.217 N1 #7 H9 #23 67 23 0 1.022 1.019 0.003 0.004 6.610 N2 #8 C3 #11 45 2 0 1.443 1.430 0.013 0.059 4.725 C1 #9 C2 #10 3 2 1 1.491 1.468 0.023 0.172 4.565 C2 #10 C3 #11 2 2 0 1.340 1.333 0.007 0.029 9.505 C2 #10 C5 #13 2 1 0 1.495 1.482 0.013 0.052 4.539 C3 #11 C4 #12 2 1 0 1.477 1.482 -0.005 0.008 4.539 C4 #12 H4 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #12 H5 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #13 H1 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #13 H2 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #13 H3 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #14 H6 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #14 H7 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766 C6 #14 H8 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.7376 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 115.773 109.688 6.085 1.167 1.501 O1 P1 #1 C1 6 25 3 0 110.913 103.026 7.887 1.645 1.277 O1 P1 #1 C4 6 25 1 0 102.844 98.288 4.556 0.614 1.394 O2 P1 #1 C1 32 25 3 0 117.215 109.307 7.908 1.508 1.164 O2 P1 #1 C4 32 25 1 0 112.219 107.891 4.328 0.472 1.186 C1 P1 #1 C4 3 25 1 0 94.996 91.423 3.573 0.346 1.268 P1 O1 #2 C6 25 6 1 0 117.514 115.581 1.933 0.088 1.095 O3 N1 #7 C1 32 67 3 0 118.949 120.945 -1.996 0.114 1.290 O3 N1 #7 H9 32 67 23 0 115.714 120.000 -4.286 0.334 0.805 C1 N1 #7 H9 3 67 23 0 125.334 128.000 -2.666 0.090 0.567 O4 N2 #8 O5 32 45 32 0 125.461 128.036 -2.575 0.217 1.467 O4 N2 #8 C3 32 45 2 0 116.601 118.082 -1.481 0.063 1.294 O5 N2 #8 C3 32 45 2 0 117.919 118.082 -0.163 0.001 1.294 P1 C1 #9 N1 25 3 67 0 129.375 131.520 -2.145 0.068 0.661 P1 C1 #9 C2 25 3 2 1 109.993 109.794 0.199 0.001 0.853 N1 C1 #9 C2 67 3 2 1 120.630 117.597 3.033 0.202 1.022 C1 C2 #10 C3 3 2 2 1 108.484 111.297 -2.813 0.096 0.545 C1 C2 #10 C5 3 2 1 1 121.083 116.104 4.979 0.366 0.698 C3 C2 #10 C5 2 2 1 0 130.401 122.141 8.260 0.947 0.672 N2 C3 #11 C2 45 2 2 0 121.408 109.231 12.177 3.551 1.194 N2 C3 #11 C4 45 2 1 0 115.345 109.921 5.424 0.696 1.121 C2 C3 #11 C4 2 2 1 0 123.237 122.141 1.096 0.018 0.672 P1 C4 #12 C3 25 1 2 0 102.683 106.815 -4.132 0.344 0.893 P1 C4 #12 H4 25 1 5 0 111.041 109.486 1.555 0.026 0.487 P1 C4 #12 H5 25 1 5 0 110.220 109.486 0.734 0.006 0.487 C3 C4 #12 H4 2 1 5 0 111.865 110.292 1.573 0.034 0.632 C3 C4 #12 H5 2 1 5 0 111.881 110.292 1.589 0.035 0.632 H4 C4 #12 H5 5 1 5 0 109.049 108.836 0.213 0.001 0.516 C2 C5 #13 H1 2 1 5 0 113.231 110.292 2.939 0.117 0.632 C2 C5 #13 H2 2 1 5 0 110.548 110.292 0.256 0.001 0.632 C2 C5 #13 H3 2 1 5 0 110.264 110.292 -0.028 0.000 0.632 H1 C5 #13 H2 5 1 5 0 105.755 108.836 -3.081 0.110 0.516 H1 C5 #13 H3 5 1 5 0 108.409 108.836 -0.427 0.002 0.516 H2 C5 #13 H3 5 1 5 0 108.434 108.836 -0.402 0.002 0.516 O1 C6 #14 H6 6 1 5 0 111.437 108.577 2.860 0.137 0.781 O1 C6 #14 H7 6 1 5 0 109.390 108.577 0.813 0.011 0.781 O1 C6 #14 H8 6 1 5 0 108.522 108.577 -0.055 0.000 0.781 H6 C6 #14 H7 5 1 5 0 110.051 108.836 1.215 0.017 0.516 H6 C6 #14 H8 5 1 5 0 108.724 108.836 -0.112 0.000 0.516 H7 C6 #14 H8 5 1 5 0 108.657 108.836 -0.179 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 13.4449 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 6 25 32 0 115.773 6.085 -0.018 -0.081 0.300 O2 P1 #1 O1 32 25 6 0 115.773 6.085 -0.012 -0.054 0.300 O1 P1 #1 C1 6 25 3 0 110.913 7.887 -0.018 -0.105 0.300 C1 P1 #1 O1 3 25 6 0 110.913 7.887 -0.015 -0.090 0.300 O1 P1 #1 C4 6 25 1 0 102.844 4.556 -0.018 -0.061 0.300 C4 P1 #1 O1 1 25 6 0 102.844 4.556 -0.022 -0.075 0.300 O2 P1 #1 C1 32 25 3 0 117.215 7.908 -0.012 -0.071 0.300 C1 P1 #1 O2 3 25 32 0 117.215 7.908 -0.015 -0.090 0.300 O2 P1 #1 C4 32 25 1 0 112.219 4.328 -0.012 -0.039 0.300 C4 P1 #1 O2 1 25 32 0 112.219 4.328 -0.022 -0.071 0.300 C1 P1 #1 C4 3 25 1 0 94.996 3.573 -0.015 -0.041 0.300 C4 P1 #1 C1 1 25 3 0 94.996 3.573 -0.022 -0.059 0.300 P1 O1 #2 C6 25 6 1 0 117.514 1.933 -0.018 -0.043 0.500 C6 O1 #2 P1 1 6 25 0 117.514 1.933 -0.002 -0.003 0.300 O3 N1 #7 C1 32 67 3 0 118.949 -1.996 0.001 -0.002 0.300 C1 N1 #7 O3 3 67 32 0 118.949 -1.996 0.007 -0.010 0.300 O3 N1 #7 H9 32 67 23 0 115.714 -4.286 0.001 -0.003 0.300 H9 N1 #7 O3 23 67 32 0 115.714 -4.286 0.003 -0.003 0.100 C1 N1 #7 H9 3 67 23 0 125.334 -2.666 0.007 -0.014 0.300 H9 N1 #7 C1 23 67 3 0 125.334 -2.666 0.003 -0.002 0.100 O4 N2 #8 O5 32 45 32 0 125.461 -2.575 0.003 -0.005 0.300 O5 N2 #8 O4 32 45 32 0 125.461 -2.575 0.003 -0.006 0.300 O4 N2 #8 C3 32 45 2 0 116.601 -1.481 0.003 -0.003 0.300 C3 N2 #8 O4 2 45 32 0 116.601 -1.481 0.013 -0.015 0.300 O5 N2 #8 C3 32 45 2 0 117.919 -0.163 0.003 0.000 0.300 C3 N2 #8 O5 2 45 32 0 117.919 -0.163 0.013 -0.002 0.300 P1 C1 #9 N1 25 3 67 0 129.375 -2.145 -0.015 0.041 0.500 N1 C1 #9 P1 67 3 25 0 129.375 -2.145 0.007 -0.011 0.300 P1 C1 #9 C2 25 3 2 1 109.993 0.199 -0.015 -0.004 0.500 C2 C1 #9 P1 2 3 25 1 109.993 0.199 0.023 0.004 0.300 N1 C1 #9 C2 67 3 2 1 120.630 3.033 0.007 0.016 0.300 C2 C1 #9 N1 2 3 67 1 120.630 3.033 0.023 0.054 0.300 C1 C2 #10 C3 3 2 2 2 108.484 -2.813 0.023 -0.019 0.112 C3 C2 #10 C1 2 2 3 2 108.484 -2.813 0.007 -0.007 0.155 C1 C2 #10 C5 3 2 1 2 121.083 4.979 0.023 0.086 0.292 C5 C2 #10 C1 1 2 3 2 121.083 4.979 0.013 0.039 0.244 C3 C2 #10 C5 2 2 1 0 130.401 8.260 0.007 0.028 0.207 C5 C2 #10 C3 1 2 2 0 130.401 8.260 0.013 0.054 0.203 N2 C3 #11 C2 45 2 2 0 121.408 12.177 0.013 0.123 0.300 C2 C3 #11 N2 2 2 45 0 121.408 12.177 0.007 0.061 0.300 N2 C3 #11 C4 45 2 1 0 115.345 5.424 0.013 0.055 0.300 C4 C3 #11 N2 1 2 45 0 115.345 5.424 -0.005 -0.020 0.300 C2 C3 #11 C4 2 2 1 0 123.237 1.096 0.007 0.004 0.207 C4 C3 #11 C2 1 2 2 0 123.237 1.096 -0.005 -0.003 0.203 P1 C4 #12 C3 25 1 2 0 102.683 -4.132 -0.022 0.113 0.500 C3 C4 #12 P1 2 1 25 0 102.683 -4.132 -0.005 0.015 0.300 P1 C4 #12 H4 25 1 5 0 111.041 1.555 -0.022 -0.030 0.350 H4 C4 #12 P1 5 1 25 0 111.041 1.555 0.001 0.000 0.050 P1 C4 #12 H5 25 1 5 0 110.220 0.734 -0.022 -0.014 0.350 H5 C4 #12 P1 5 1 25 0 110.220 0.734 0.002 0.000 0.050 C3 C4 #12 H4 2 1 5 0 111.865 1.573 -0.005 -0.004 0.234 H4 C4 #12 C3 5 1 2 0 111.865 1.573 0.001 0.001 0.088 C3 C4 #12 H5 2 1 5 0 111.881 1.589 -0.005 -0.005 0.234 H5 C4 #12 C3 5 1 2 0 111.881 1.589 0.002 0.001 0.088 H4 C4 #12 H5 5 1 5 0 109.049 0.213 0.001 0.000 0.115 H5 C4 #12 H4 5 1 5 0 109.049 0.213 0.002 0.000 0.115 C2 C5 #13 H1 2 1 5 0 113.231 2.939 0.013 0.022 0.234 H1 C5 #13 C2 5 1 2 0 113.231 2.939 0.000 0.000 0.088 C2 C5 #13 H2 2 1 5 0 110.548 0.256 0.013 0.002 0.234 H2 C5 #13 C2 5 1 2 0 110.548 0.256 0.002 0.000 0.088 C2 C5 #13 H3 2 1 5 0 110.264 -0.028 0.013 0.000 0.234 H3 C5 #13 C2 5 1 2 0 110.264 -0.028 0.001 0.000 0.088 H1 C5 #13 H2 5 1 5 0 105.755 -3.081 0.000 0.000 0.115 H2 C5 #13 H1 5 1 5 0 105.755 -3.081 0.002 -0.002 0.115 H1 C5 #13 H3 5 1 5 0 108.409 -0.427 0.000 0.000 0.115 H3 C5 #13 H1 5 1 5 0 108.409 -0.427 0.001 0.000 0.115 H2 C5 #13 H3 5 1 5 0 108.434 -0.402 0.002 0.000 0.115 H3 C5 #13 H2 5 1 5 0 108.434 -0.402 0.001 0.000 0.115 O1 C6 #14 H6 6 1 5 0 111.437 2.860 -0.002 -0.005 0.436 H6 C6 #14 O1 5 1 6 0 111.437 2.860 0.000 0.000 0.013 O1 C6 #14 H7 6 1 5 0 109.390 0.813 -0.002 -0.002 0.436 H7 C6 #14 O1 5 1 6 0 109.390 0.813 -0.001 0.000 0.013 O1 C6 #14 H8 6 1 5 0 108.522 -0.055 -0.002 0.000 0.436 H8 C6 #14 O1 5 1 6 0 108.522 -0.055 0.000 0.000 0.013 H6 C6 #14 H7 5 1 5 0 110.051 1.215 0.000 0.000 0.115 H7 C6 #14 H6 5 1 5 0 110.051 1.215 -0.001 0.000 0.115 H6 C6 #14 H8 5 1 5 0 108.724 -0.112 0.000 0.000 0.115 H8 C6 #14 H6 5 1 5 0 108.724 -0.112 0.000 0.000 0.115 H7 C6 #14 H8 5 1 5 0 108.657 -0.179 -0.001 0.000 0.115 H8 C6 #14 H7 5 1 5 0 108.657 -0.179 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3575 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 N1 C1 H9 #23 32 67 3 23 -0.431 0.000 0.070 O3 N1 H9 C1 #9 32 67 23 3 0.418 0.000 0.070 C1 N1 H9 O3 #4 3 67 23 32 -0.462 0.000 0.070 O4 N2 O5 C3 #11 32 45 32 2 1.435 0.007 0.150 O4 N2 C3 O5 #6 32 45 2 32 -1.307 0.006 0.150 O5 N2 C3 O4 #5 32 45 2 32 1.323 0.006 0.150 P1 C1 N1 C2 #10 25 3 67 2 -0.621 0.001 0.130 P1 C1 C2 N1 #7 25 3 2 67 0.511 0.001 0.130 N1 C1 C2 P1 #1 67 3 2 25 -0.558 0.001 0.130 C1 C2 C3 C5 #13 3 2 2 1 -1.596 0.001 0.026 C1 C2 C5 C3 #11 3 2 1 2 1.767 0.002 0.026 C3 C2 C5 C1 #9 2 2 1 3 -1.987 0.002 0.026 N2 C3 C2 C4 #12 45 2 2 1 1.037 0.000 0.020 N2 C3 C4 C2 #10 45 2 1 2 -0.979 0.000 0.020 C2 C3 C4 N2 #8 2 2 1 45 1.058 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0286 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 O1 #2 C6 #14 H6 25 6 1 5 0 -31.740 0.028 0.000 0.000 0.061 P1 O1 #2 C6 #14 H7 25 6 1 5 0 90.176 0.031 0.000 0.000 0.061 P1 O1 #2 C6 #14 H8 25 6 1 5 0 -151.427 0.028 0.000 0.000 0.061 P1 C1 #9 N1 #7 O3 25 3 67 32 0 -2.115 0.016 0.000 12.000 0.000 P1 C1 #9 N1 #7 H9 25 3 67 23 0 178.413 0.009 0.000 12.000 0.000 P1 C1 #9 C2 #10 C3 25 3 2 2 1 4.242 0.014 0.000 2.500 0.000 P1 C1 #9 C2 #10 C5 25 3 2 1 1 -177.621 0.004 0.000 2.500 0.000 P1 C4 #12 C3 #11 N2 25 1 2 45 0 172.588 0.000 0.000 0.000 0.000 P1 C4 #12 C3 #11 C2 25 1 2 2 5 -6.241 -0.633 0.000 0.000 -0.650 O1 P1 #1 C1 #9 N1 6 25 3 67 0 68.023 0.000 0.000 0.000 0.000 O1 P1 #1 C1 #9 C2 6 25 3 2 2 -112.638 0.000 0.000 0.000 0.000 O1 P1 #1 C4 #12 C3 6 25 1 2 0 119.676 0.300 0.000 0.000 0.300 O1 P1 #1 C4 #12 H4 6 25 1 5 0 -0.032 0.495 0.000 0.000 0.495 O1 P1 #1 C4 #12 H5 6 25 1 5 0 -120.985 0.495 0.000 0.000 0.495 O2 P1 #1 O1 #2 C6 32 25 6 1 0 54.795 1.571 1.205 0.914 0.612 O2 P1 #1 C1 #9 N1 32 25 3 67 0 -68.026 0.000 0.000 0.000 0.000 O2 P1 #1 C1 #9 C2 32 25 3 2 2 111.313 0.000 0.000 0.000 0.000 O2 P1 #1 C4 #12 C3 32 25 1 2 0 -115.233 0.295 0.000 0.000 0.300 O2 P1 #1 C4 #12 H4 32 25 1 5 0 125.059 0.123 0.000 -0.130 0.214 O2 P1 #1 C4 #12 H5 32 25 1 5 0 4.105 0.211 0.000 -0.130 0.214 O3 N1 #7 C1 #9 C2 32 67 3 2 0 178.606 0.007 0.000 12.000 0.000 O4 N2 #8 C3 #11 C2 32 45 2 2 0 -141.465 0.859 0.000 2.212 0.000 O4 N2 #8 C3 #11 C4 32 45 2 1 0 39.683 0.897 0.000 2.200 0.000 O5 N2 #8 C3 #11 C2 32 45 2 2 0 40.014 0.914 0.000 2.212 0.000 O5 N2 #8 C3 #11 C4 32 45 2 1 0 -138.838 0.953 0.000 2.200 0.000 N1 C1 #9 P1 #1 C4 67 3 25 1 0 173.823 0.000 0.000 0.000 0.000 N1 C1 #9 C2 #10 C3 67 3 2 2 1 -176.352 0.010 0.000 2.500 0.000 N1 C1 #9 C2 #10 C5 67 3 2 1 1 1.785 0.002 0.000 2.500 0.000 N2 C3 #11 C2 #10 C1 45 2 2 3 0 -177.254 0.028 0.000 12.000 0.000 N2 C3 #11 C2 #10 C5 45 2 2 1 0 4.841 0.085 0.000 12.000 0.000 N2 C3 #11 C4 #12 H4 45 2 1 5 0 -68.278 0.000 0.000 0.000 0.000 N2 C3 #11 C4 #12 H5 45 2 1 5 0 54.415 0.000 0.000 0.000 0.000 C1 P1 #1 O1 #2 C6 3 25 6 1 0 -81.939 0.192 0.000 0.000 0.650 C1 P1 #1 C4 #12 C3 3 25 1 2 5 6.881 0.243 0.000 0.000 0.251 C1 P1 #1 C4 #12 H4 3 25 1 5 0 -112.827 0.290 0.000 0.000 0.300 C1 P1 #1 C4 #12 H5 3 25 1 5 0 126.220 0.292 0.000 0.000 0.300 C1 C2 #10 C3 #11 C4 3 2 2 1 5 1.506 0.008 0.000 12.000 0.000 C1 C2 #10 C5 #13 H1 3 2 1 5 2 -164.892 -0.016 0.000 0.000 -0.108 C1 C2 #10 C5 #13 H2 3 2 1 5 2 -46.438 -0.013 0.000 0.000 -0.108 C1 C2 #10 C5 #13 H3 3 2 1 5 2 73.453 -0.013 0.000 0.000 -0.108 C2 C1 #9 P1 #1 C4 2 3 25 1 2 -6.838 0.000 0.000 0.000 0.000 C2 C1 #9 N1 #7 H9 2 3 67 23 0 -0.866 0.003 0.000 12.000 0.000 C2 C3 #11 C4 #12 H4 2 2 1 5 0 112.893 -0.712 0.501 -0.410 -0.535 C2 C3 #11 C4 #12 H5 2 2 1 5 0 -124.414 -0.698 0.501 -0.410 -0.535 C3 C2 #10 C5 #13 H1 2 2 1 5 0 12.787 -0.003 0.501 -0.410 -0.535 C3 C2 #10 C5 #13 H2 2 2 1 5 0 131.241 -0.636 0.501 -0.410 -0.535 C3 C2 #10 C5 #13 H3 2 2 1 5 0 -108.868 -0.688 0.501 -0.410 -0.535 C4 P1 #1 O1 #2 C6 1 25 6 1 0 177.531 0.001 -1.704 -0.452 0.556 C4 C3 #11 C2 #10 C5 1 2 2 1 0 -176.399 0.047 -0.403 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.0397 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -34.565 9.285 29.240 -19.955 -47.989 4.140 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 P1 #1 3.064 0.372 1.287 -0.915 -54.578 3.679 0.139 O3 #4 O1 #2 3.445 -0.071 0.128 -0.199 33.153 3.590 0.076 O3 #4 O2 #3 3.533 -0.075 0.104 -0.179 41.066 3.620 0.076 O4 #5 P1 #1 4.460 -0.067 0.011 -0.079 -41.283 3.679 0.139 N1 #7 O1 #2 3.506 -0.061 0.148 -0.209 -13.011 3.712 0.072 N1 #7 O2 #3 3.555 -0.065 0.137 -0.202 -16.296 3.738 0.073 N2 #8 P1 #1 3.930 -0.133 0.119 -0.251 56.374 3.894 0.133 C1 #9 O5 #6 4.221 -0.052 0.019 -0.071 4.747 3.823 0.068 C1 #9 N2 #8 3.685 -0.042 0.200 -0.241 -6.542 4.006 0.070 C2 #10 O1 #2 3.748 -0.056 0.116 -0.172 4.474 3.936 0.063 C2 #10 O2 #3 3.732 -0.054 0.134 -0.188 5.707 3.955 0.064 C2 #10 O3 #4 3.598 -0.028 0.210 -0.238 5.350 3.955 0.064 C2 #10 O4 #5 3.430 0.047 0.372 -0.325 4.607 3.955 0.064 C2 #10 O5 #6 2.826 1.811 2.940 -1.129 5.575 3.955 0.064 C3 #11 O1 #2 3.591 -0.031 0.197 -0.228 -2.496 3.936 0.063 C3 #11 O2 #3 3.589 -0.026 0.217 -0.242 -3.171 3.955 0.064 C3 #11 O3 #4 4.518 -0.042 0.011 -0.054 -3.046 3.955 0.064 C3 #11 N1 #7 3.525 0.033 0.357 -0.324 1.554 4.035 0.067 C4 #12 O4 #5 2.765 1.547 2.617 -1.070 -6.358 3.795 0.069 C4 #12 O5 #6 3.495 -0.042 0.194 -0.236 -5.048 3.795 0.069 C4 #12 N1 #7 3.928 -0.069 0.062 -0.131 2.916 3.891 0.070 C5 #13 P1 #1 4.116 -0.113 0.054 -0.167 8.909 3.842 0.131 C5 #13 O3 #4 4.205 -0.052 0.018 -0.070 -6.827 3.795 0.069 C5 #13 O4 #5 4.131 -0.056 0.023 -0.079 -5.708 3.795 0.069 C5 #13 O5 #6 2.951 0.648 1.354 -0.706 -7.953 3.795 0.069 C5 #13 N1 #7 2.935 1.003 1.867 -0.864 3.886 3.891 0.070 C5 #13 N2 #8 3.064 0.772 1.538 -0.766 9.237 3.984 0.070 C5 #13 C4 #12 3.918 -0.068 0.072 -0.140 1.199 3.938 0.068 C6 #14 O2 #3 3.156 0.191 0.649 -0.458 -15.227 3.795 0.069 C6 #14 O3 #4 3.178 0.162 0.599 -0.438 -18.234 3.795 0.069 C6 #14 N1 #7 3.731 -0.065 0.119 -0.183 8.288 3.891 0.070 C6 #14 C1 #9 3.487 0.018 0.328 -0.311 -2.314 3.961 0.068 C6 #14 C4 #12 4.011 -0.067 0.053 -0.120 2.373 3.938 0.068 H1 #15 O5 #6 2.445 0.804 1.350 -0.546 0.000 3.368 0.034 H1 #15 N2 #8 2.757 0.419 0.770 -0.352 0.000 3.667 0.028 H1 #15 C1 #9 3.519 -0.026 0.041 -0.068 0.000 3.633 0.027 H1 #15 C3 #11 2.803 0.462 0.810 -0.348 0.000 3.793 0.025 H2 #16 N1 #7 2.755 0.266 0.568 -0.302 0.000 3.526 0.030 H2 #16 N2 #8 3.930 -0.024 0.011 -0.035 0.000 3.667 0.028 H2 #16 C1 #9 2.810 0.279 0.569 -0.290 0.000 3.633 0.027 H2 #16 C3 #11 3.320 0.011 0.128 -0.117 0.000 3.793 0.025 H3 #17 O5 #6 3.269 -0.033 0.050 -0.084 0.000 3.368 0.034 H3 #17 N1 #7 3.116 0.005 0.141 -0.136 0.000 3.526 0.030 H3 #17 N2 #8 3.663 -0.028 0.028 -0.056 0.000 3.667 0.028 H3 #17 C1 #9 2.988 0.097 0.292 -0.195 0.000 3.633 0.027 H3 #17 C3 #11 3.208 0.044 0.190 -0.146 0.000 3.793 0.025 H4 #18 O1 #2 2.599 0.306 0.656 -0.349 0.000 3.325 0.035 H4 #18 O2 #3 3.485 -0.033 0.022 -0.055 0.000 3.368 0.034 H4 #18 O4 #5 2.675 0.231 0.539 -0.307 0.000 3.368 0.034 H4 #18 N2 #8 2.831 0.289 0.586 -0.297 0.000 3.667 0.028 H4 #18 C1 #9 3.322 -0.014 0.084 -0.098 0.000 3.633 0.027 H4 #18 C2 #10 3.167 0.062 0.220 -0.159 0.000 3.793 0.025 H5 #19 O1 #2 3.401 -0.035 0.026 -0.061 0.000 3.325 0.035 H5 #19 O2 #3 2.758 0.133 0.385 -0.252 0.000 3.368 0.034 H5 #19 O4 #5 2.953 0.013 0.175 -0.162 0.000 3.368 0.034 H5 #19 O5 #6 3.606 -0.030 0.014 -0.044 0.000 3.368 0.034 H5 #19 N2 #8 2.731 0.474 0.848 -0.374 0.000 3.667 0.028 H5 #19 C1 #9 3.424 -0.023 0.058 -0.081 0.000 3.633 0.027 H5 #19 C2 #10 3.230 0.036 0.176 -0.140 0.000 3.793 0.025 H6 #20 P1 #1 2.676 0.587 1.214 -0.628 0.000 3.449 0.061 H6 #20 O2 #3 2.700 0.197 0.486 -0.289 0.000 3.368 0.034 H6 #20 O3 #4 3.038 -0.010 0.125 -0.135 0.000 3.368 0.034 H6 #20 N1 #7 3.785 -0.026 0.012 -0.038 0.000 3.526 0.030 H6 #20 C1 #9 3.644 -0.027 0.026 -0.054 0.000 3.633 0.027 H7 #21 P1 #1 3.080 -0.006 0.248 -0.253 0.000 3.449 0.061 H7 #21 O3 #4 2.692 0.207 0.502 -0.295 0.000 3.368 0.034 H7 #21 N1 #7 3.329 -0.026 0.063 -0.089 0.000 3.526 0.030 H7 #21 C1 #9 3.408 -0.022 0.062 -0.083 0.000 3.633 0.027 H8 #22 P1 #1 3.466 -0.060 0.057 -0.117 0.000 3.449 0.061 H9 #23 C2 #10 2.699 0.215 0.496 -0.281 -3.274 3.403 0.031 H9 #23 C5 #13 2.634 0.180 0.453 -0.273 4.993 3.276 0.033 H9 #23 H2 #16 2.220 0.139 0.326 -0.187 0.000 2.792 0.021 H9 #23 H3 #17 2.687 -0.020 0.034 -0.054 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1BETA-D-RIBOFURANOSYL-1,2,4-TRIAZOLE-3-SULFONAMIDE 981051421 New Structure Name/Conformational Index: VAWMOV RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 8 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL C1 #2 C5B C2 #3 C5A O1 #4 O2S N2 #5 NSO2 C3 #6 CR C4 #7 CR O2 #8 OR O3 #9 OR N3 #10 N5A N4 #11 N5B S1 #12 SO2N O4 #13 O2S C5 #14 CR C6 #15 CR C7 #16 CR O5 #17 OR O6 #18 OR H1 #19 HC H2 #20 HNSO H3 #21 HNSO H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HOR H11 #29 HOR H12 #30 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 C1 #2 64 C2 #3 63 O1 #4 32 N2 #5 43 C3 #6 1 C4 #7 1 O2 #8 6 O3 #9 6 N3 #10 65 N4 #11 66 S1 #12 18 O4 #13 32 C5 #14 1 C6 #15 1 C7 #16 1 O5 #17 6 O6 #18 6 H1 #19 5 H2 #20 28 H3 #21 28 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 21 H11 #29 21 H12 #30 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 N2 #5 0.000 C3 #6 0.000 C4 #7 0.000 O2 #8 0.000 O3 #9 0.000 N3 #10 0.000 N4 #11 0.000 S1 #12 0.000 O4 #13 0.000 C5 #14 0.000 C6 #15 0.000 C7 #16 0.000 O5 #17 0.000 O6 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.314 C1 #2 0.453 C2 #3 0.037 O1 #4 -0.650 N2 #5 -0.978 C3 #6 0.280 C4 #7 0.280 O2 #8 -0.560 O3 #9 -0.680 N3 #10 -0.707 N4 #11 -0.565 S1 #12 1.501 O4 #13 -0.650 C5 #14 0.536 C6 #15 0.280 C7 #16 0.280 O5 #17 -0.680 O6 #18 -0.680 H1 #19 0.150 H2 #20 0.420 H3 #21 0.420 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.400 H11 #29 0.400 H12 #30 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 159.94278 Bond Stretching 2.39406 Angle Bending 10.91120 Out-of-Plane Bending 0.00008 Stretch-Bend 1.42656 Bond Torsion Rotatable Bonds 4.57594 Ring Bonds 10.07478 Total Torsion 14.65072 Nonbonded vdW Repulsion 32.52250 vdW Attraction -23.66082 Net vdW 8.86169 Electrostatic 121.69848 RMS gradient = 3.46E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #3 39 63 0 1.362 1.364 -0.002 0.002 6.301 N1 #1 N3 #10 39 65 0 1.354 1.339 0.015 0.085 5.513 N1 #1 C5 #14 39 1 0 1.454 1.445 0.009 0.036 6.114 C1 #2 N3 #10 64 65 0 1.355 1.335 0.020 0.231 8.258 C1 #2 N4 #11 64 66 0 1.380 1.369 0.011 0.039 4.456 C1 #2 S1 #12 64 18 0 1.772 1.723 0.049 0.613 3.856 C2 #3 N4 #11 63 66 0 1.311 1.313 -0.002 0.002 8.326 C2 #3 H1 #19 63 5 0 1.082 1.080 0.002 0.002 5.531 O1 #4 S1 #12 32 18 0 1.446 1.450 -0.004 0.015 10.748 N2 #5 S1 #12 43 18 0 1.700 1.710 -0.010 0.025 3.301 N2 #5 H2 #20 43 28 0 1.022 1.028 -0.006 0.016 6.265 N2 #5 H3 #21 43 28 0 1.020 1.028 -0.008 0.029 6.265 C3 #6 C5 #14 1 1 0 1.534 1.508 0.026 0.197 4.258 C3 #6 C6 #15 1 1 0 1.520 1.508 0.012 0.043 4.258 C3 #6 O5 #17 1 6 0 1.444 1.418 0.026 0.241 5.047 C3 #6 H5 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #7 O2 #8 1 6 0 1.446 1.418 0.028 0.270 5.047 C4 #7 C6 #15 1 1 0 1.524 1.508 0.016 0.079 4.258 C4 #7 C7 #16 1 1 0 1.528 1.508 0.020 0.120 4.258 C4 #7 H7 #25 1 5 0 1.097 1.093 0.004 0.007 4.766 O2 #8 C5 #14 6 1 0 1.444 1.418 0.026 0.237 5.047 O3 #9 C6 #15 6 1 0 1.420 1.418 0.002 0.002 5.047 O3 #9 H11 #29 6 21 0 0.980 0.972 0.008 0.039 7.794 S1 #12 O4 #13 18 32 0 1.445 1.450 -0.005 0.023 10.748 C5 #14 H4 #22 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #15 H6 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #16 O6 #18 1 6 0 1.427 1.418 0.009 0.029 5.047 C7 #16 H8 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #16 H9 #27 1 5 0 1.094 1.093 0.001 0.000 4.766 O5 #17 H10 #28 6 21 0 0.975 0.972 0.003 0.005 7.794 O6 #18 H12 #30 6 21 0 0.973 0.972 0.001 0.000 7.794 TOTAL BOND STRAIN ENERGY = 2.3941 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 N3 63 39 65 0 111.264 112.087 -0.823 0.019 1.284 C2 N1 #1 C5 63 39 1 0 125.977 123.380 2.597 0.124 0.854 N3 N1 #1 C5 65 39 1 0 122.759 118.049 4.710 0.523 1.111 N3 C1 #2 N4 65 64 66 0 114.373 115.369 -0.996 0.023 1.055 N3 C1 #2 S1 65 64 18 0 122.160 118.404 3.756 0.321 1.065 N4 C1 #2 S1 66 64 18 0 123.467 118.002 5.465 0.672 1.067 N1 C2 #3 N4 39 63 66 0 109.854 110.865 -1.011 0.023 1.012 N1 C2 #3 H1 39 63 5 0 123.458 121.127 2.331 0.072 0.617 N4 C2 #3 H1 66 63 5 0 126.688 125.134 1.554 0.034 0.643 S1 N2 #5 H2 18 43 28 0 109.288 116.881 -7.593 0.836 0.628 S1 N2 #5 H3 18 43 28 0 108.429 116.881 -8.452 1.042 0.628 H2 N2 #5 H3 28 43 28 0 112.499 112.596 -0.097 0.000 0.477 C5 C3 #6 C6 1 1 1 0 101.577 109.608 -8.031 1.271 0.851 C5 C3 #6 O5 1 1 6 0 111.709 108.133 3.576 0.271 0.992 C5 C3 #6 H5 1 1 5 0 115.714 110.549 5.165 0.358 0.636 C6 C3 #6 O5 1 1 6 0 107.904 108.133 -0.229 0.001 0.992 C6 C3 #6 H5 1 1 5 0 112.997 110.549 2.448 0.082 0.636 O5 C3 #6 H5 6 1 5 0 106.767 108.577 -1.810 0.057 0.781 O2 C4 #7 C6 6 1 1 0 105.737 108.133 -2.396 0.127 0.992 O2 C4 #7 C7 6 1 1 0 110.601 108.133 2.468 0.130 0.992 O2 C4 #7 H7 6 1 5 0 107.253 108.577 -1.324 0.030 0.781 C6 C4 #7 C7 1 1 1 0 112.476 109.608 2.868 0.150 0.851 C6 C4 #7 H7 1 1 5 0 111.460 110.549 0.911 0.011 0.636 C7 C4 #7 H7 1 1 5 0 109.153 110.549 -1.396 0.027 0.636 C4 O2 #8 C5 1 6 1 0 108.035 106.926 1.109 0.032 1.197 C6 O3 #9 H11 1 6 21 0 105.648 106.503 -0.855 0.013 0.793 N1 N3 #10 C1 39 65 64 0 101.167 101.550 -0.383 0.006 1.738 C1 N4 #11 C2 64 66 63 0 103.319 103.779 -0.460 0.006 1.206 C1 S1 #12 O1 64 18 32 0 105.652 101.771 3.881 0.525 1.634 C1 S1 #12 N2 64 18 43 0 106.899 104.868 2.031 0.115 1.285 C1 S1 #12 O4 64 18 32 0 105.420 101.771 3.649 0.465 1.634 O1 S1 #12 N2 32 18 43 0 105.893 108.548 -2.655 0.247 1.569 O1 S1 #12 O4 32 18 32 0 124.076 120.924 3.152 0.334 1.569 N2 S1 #12 O4 43 18 32 0 107.867 108.548 -0.681 0.016 1.569 N1 C5 #14 C3 39 1 1 0 115.091 109.170 5.921 0.683 0.927 N1 C5 #14 O2 39 1 6 0 107.460 106.464 0.996 0.032 1.485 N1 C5 #14 H4 39 1 5 0 106.965 106.299 0.666 0.008 0.811 C3 C5 #14 O2 1 1 6 0 107.602 108.133 -0.531 0.006 0.992 C3 C5 #14 H4 1 1 5 0 111.350 110.549 0.801 0.009 0.636 O2 C5 #14 H4 6 1 5 0 108.122 108.577 -0.455 0.004 0.781 C3 C6 #15 C4 1 1 1 0 101.584 109.608 -8.024 1.269 0.851 C3 C6 #15 O3 1 1 6 0 112.054 108.133 3.921 0.325 0.992 C3 C6 #15 H6 1 1 5 0 110.522 110.549 -0.027 0.000 0.636 C4 C6 #15 O3 1 1 6 0 112.942 108.133 4.809 0.486 0.992 C4 C6 #15 H6 1 1 5 0 110.826 110.549 0.277 0.001 0.636 O3 C6 #15 H6 6 1 5 0 108.792 108.577 0.215 0.001 0.781 C4 C7 #16 O6 1 1 6 0 109.835 108.133 1.702 0.062 0.992 C4 C7 #16 H8 1 1 5 0 110.737 110.549 0.188 0.000 0.636 C4 C7 #16 H9 1 1 5 0 111.001 110.549 0.452 0.003 0.636 O6 C7 #16 H8 6 1 5 0 107.664 108.577 -0.913 0.014 0.781 O6 C7 #16 H9 6 1 5 0 107.945 108.577 -0.632 0.007 0.781 H8 C7 #16 H9 5 1 5 0 109.560 108.836 0.724 0.006 0.516 C3 O5 #17 H10 1 6 21 0 107.736 106.503 1.233 0.026 0.793 C7 O6 #18 H12 1 6 21 0 107.118 106.503 0.615 0.007 0.793 TOTAL ANGLE STRAIN ENERGY = 10.9112 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 N3 63 39 65 0 111.264 -0.823 -0.002 0.003 0.741 N3 N1 #1 C2 65 39 63 0 111.264 -0.823 0.015 -0.016 0.506 C2 N1 #1 C5 63 39 1 0 125.977 2.597 -0.002 -0.006 0.500 C5 N1 #1 C2 1 39 63 0 125.977 2.597 0.009 0.019 0.313 N3 N1 #1 C5 65 39 1 0 122.759 4.710 0.015 0.053 0.300 C5 N1 #1 N3 1 39 65 0 122.759 4.710 0.009 0.032 0.300 N3 C1 #2 N4 65 64 66 0 114.373 -0.996 0.020 -0.020 0.406 N4 C1 #2 N3 66 64 65 0 114.373 -0.996 0.011 -0.002 0.066 N3 C1 #2 S1 65 64 18 0 122.160 3.756 0.020 0.057 0.300 S1 C1 #2 N3 18 64 65 0 122.160 3.756 0.049 0.233 0.500 N4 C1 #2 S1 66 64 18 0 123.467 5.465 0.011 0.046 0.300 S1 C1 #2 N4 18 64 66 0 123.467 5.465 0.049 0.339 0.500 N1 C2 #3 N4 39 63 66 0 109.854 -1.011 -0.002 0.002 0.436 N4 C2 #3 N1 66 63 39 0 109.854 -1.011 -0.002 0.002 0.525 N1 C2 #3 H1 39 63 5 0 123.458 2.331 -0.002 -0.007 0.654 H1 C2 #3 N1 5 63 39 0 123.458 2.331 0.002 0.000 0.009 N4 C2 #3 H1 66 63 5 0 126.688 1.554 -0.002 -0.003 0.464 H1 C2 #3 N4 5 63 66 0 126.688 1.554 0.002 0.001 0.110 S1 N2 #5 H2 18 43 28 0 109.288 -7.593 -0.010 0.067 0.350 H2 N2 #5 S1 28 43 18 0 109.288 -7.593 -0.006 0.006 0.050 S1 N2 #5 H3 18 43 28 0 108.429 -8.452 -0.010 0.075 0.350 H3 N2 #5 S1 28 43 18 0 108.429 -8.452 -0.008 0.008 0.050 H2 N2 #5 H3 28 43 28 0 112.499 -0.097 -0.006 0.000 0.150 H3 N2 #5 H2 28 43 28 0 112.499 -0.097 -0.008 0.000 0.150 C5 C3 #6 C6 1 1 1 0 101.577 -8.031 0.026 -0.108 0.206 C6 C3 #6 C5 1 1 1 0 101.577 -8.031 0.012 -0.050 0.206 C5 C3 #6 O5 1 1 6 0 111.709 3.576 0.026 0.040 0.173 O5 C3 #6 C5 6 1 1 0 111.709 3.576 0.026 0.099 0.417 C5 C3 #6 H5 1 1 5 0 115.714 5.165 0.026 0.077 0.227 H5 C3 #6 C5 5 1 1 0 115.714 5.165 0.001 0.001 0.070 C6 C3 #6 O5 1 1 6 0 107.904 -0.229 0.012 -0.001 0.173 O5 C3 #6 C6 6 1 1 0 107.904 -0.229 0.026 -0.006 0.417 C6 C3 #6 H5 1 1 5 0 112.997 2.448 0.012 0.017 0.227 H5 C3 #6 C6 5 1 1 0 112.997 2.448 0.001 0.000 0.070 O5 C3 #6 H5 6 1 5 0 106.767 -1.810 0.026 -0.052 0.436 H5 C3 #6 O5 5 1 6 0 106.767 -1.810 0.001 0.000 0.013 O2 C4 #7 C6 6 1 1 0 105.737 -2.396 0.028 -0.070 0.417 C6 C4 #7 O2 1 1 6 0 105.737 -2.396 0.016 -0.017 0.173 O2 C4 #7 C7 6 1 1 0 110.601 2.468 0.028 0.072 0.417 C7 C4 #7 O2 1 1 6 0 110.601 2.468 0.020 0.022 0.173 O2 C4 #7 H7 6 1 5 0 107.253 -1.324 0.028 -0.041 0.436 H7 C4 #7 O2 5 1 6 0 107.253 -1.324 0.004 0.000 0.013 C6 C4 #7 C7 1 1 1 0 112.476 2.868 0.016 0.024 0.206 C7 C4 #7 C6 1 1 1 0 112.476 2.868 0.020 0.030 0.206 C6 C4 #7 H7 1 1 5 0 111.460 0.911 0.016 0.008 0.227 H7 C4 #7 C6 5 1 1 0 111.460 0.911 0.004 0.001 0.070 C7 C4 #7 H7 1 1 5 0 109.153 -1.396 0.020 -0.016 0.227 H7 C4 #7 C7 5 1 1 0 109.153 -1.396 0.004 -0.001 0.070 C4 O2 #8 C5 1 6 1 0 108.035 1.109 0.028 0.024 0.309 C5 O2 #8 C4 1 6 1 0 108.035 1.109 0.026 0.023 0.309 C6 O3 #9 H11 1 6 21 0 105.648 -0.855 0.002 -0.001 0.256 H11 O3 #9 C6 21 6 1 0 105.648 -0.855 0.008 -0.003 0.143 N1 N3 #10 C1 39 65 64 0 101.167 -0.383 0.015 -0.008 0.528 C1 N3 #10 N1 64 65 39 0 101.167 -0.383 0.020 -0.012 0.644 C1 N4 #11 C2 64 66 63 0 103.319 -0.460 0.011 0.002 -0.173 C2 N4 #11 C1 63 66 64 0 103.319 -0.460 -0.002 0.000 0.213 C1 S1 #12 O1 64 18 32 0 105.652 3.881 0.049 0.144 0.300 O1 S1 #12 C1 32 18 64 0 105.652 3.881 -0.004 -0.013 0.300 C1 S1 #12 N2 64 18 43 0 106.899 2.031 0.049 0.076 0.300 N2 S1 #12 C1 43 18 64 0 106.899 2.031 -0.010 -0.015 0.300 C1 S1 #12 O4 64 18 32 0 105.420 3.649 0.049 0.136 0.300 O4 S1 #12 C1 32 18 64 0 105.420 3.649 -0.005 -0.015 0.300 O1 S1 #12 N2 32 18 43 0 105.893 -2.655 -0.004 0.011 0.384 N2 S1 #12 O1 43 18 32 0 105.893 -2.655 -0.010 0.019 0.281 O1 S1 #12 O4 32 18 32 0 124.076 3.152 -0.004 -0.014 0.404 O4 S1 #12 O1 32 18 32 0 124.076 3.152 -0.005 -0.017 0.404 N2 S1 #12 O4 43 18 32 0 107.867 -0.681 -0.010 0.005 0.281 O4 S1 #12 N2 32 18 43 0 107.867 -0.681 -0.005 0.004 0.384 N1 C5 #14 C3 39 1 1 0 115.091 5.921 0.009 0.081 0.595 C3 C5 #14 N1 1 1 39 0 115.091 5.921 0.026 0.056 0.144 N1 C5 #14 O2 39 1 6 0 107.460 0.996 0.009 0.007 0.300 O2 C5 #14 N1 6 1 39 0 107.460 0.996 0.026 0.020 0.300 N1 C5 #14 H4 39 1 5 0 106.965 0.666 0.009 0.009 0.607 H4 C5 #14 N1 5 1 39 0 106.965 0.666 0.003 0.000 0.092 C3 C5 #14 O2 1 1 6 0 107.602 -0.531 0.026 -0.006 0.173 O2 C5 #14 C3 6 1 1 0 107.602 -0.531 0.026 -0.015 0.417 C3 C5 #14 H4 1 1 5 0 111.350 0.801 0.026 0.012 0.227 H4 C5 #14 C3 5 1 1 0 111.350 0.801 0.003 0.000 0.070 O2 C5 #14 H4 6 1 5 0 108.122 -0.455 0.026 -0.013 0.436 H4 C5 #14 O2 5 1 6 0 108.122 -0.455 0.003 0.000 0.013 C3 C6 #15 C4 1 1 1 0 101.584 -8.024 0.012 -0.050 0.206 C4 C6 #15 C3 1 1 1 0 101.584 -8.024 0.016 -0.068 0.206 C3 C6 #15 O3 1 1 6 0 112.054 3.921 0.012 0.020 0.173 O3 C6 #15 C3 6 1 1 0 112.054 3.921 0.002 0.010 0.417 C3 C6 #15 H6 1 1 5 0 110.522 -0.027 0.012 0.000 0.227 H6 C6 #15 C3 5 1 1 0 110.522 -0.027 0.003 0.000 0.070 C4 C6 #15 O3 1 1 6 0 112.942 4.809 0.016 0.034 0.173 O3 C6 #15 C4 6 1 1 0 112.942 4.809 0.002 0.012 0.417 C4 C6 #15 H6 1 1 5 0 110.826 0.277 0.016 0.003 0.227 H6 C6 #15 C4 5 1 1 0 110.826 0.277 0.003 0.000 0.070 O3 C6 #15 H6 6 1 5 0 108.792 0.215 0.002 0.001 0.436 H6 C6 #15 O3 5 1 6 0 108.792 0.215 0.003 0.000 0.013 C4 C7 #16 O6 1 1 6 0 109.835 1.702 0.020 0.015 0.173 O6 C7 #16 C4 6 1 1 0 109.835 1.702 0.009 0.016 0.417 C4 C7 #16 H8 1 1 5 0 110.737 0.188 0.020 0.002 0.227 H8 C7 #16 C4 5 1 1 0 110.737 0.188 0.002 0.000 0.070 C4 C7 #16 H9 1 1 5 0 111.001 0.452 0.020 0.005 0.227 H9 C7 #16 C4 5 1 1 0 111.001 0.452 0.001 0.000 0.070 O6 C7 #16 H8 6 1 5 0 107.664 -0.913 0.009 -0.009 0.436 H8 C7 #16 O6 5 1 6 0 107.664 -0.913 0.002 0.000 0.013 O6 C7 #16 H9 6 1 5 0 107.945 -0.632 0.009 -0.006 0.436 H9 C7 #16 O6 5 1 6 0 107.945 -0.632 0.001 0.000 0.013 H8 C7 #16 H9 5 1 5 0 109.560 0.724 0.002 0.000 0.115 H9 C7 #16 H8 5 1 5 0 109.560 0.724 0.001 0.000 0.115 C3 O5 #17 H10 1 6 21 0 107.736 1.233 0.026 0.021 0.256 H10 O5 #17 C3 21 6 1 0 107.736 1.233 0.003 0.001 0.143 C7 O6 #18 H12 1 6 21 0 107.118 0.615 0.009 0.004 0.256 H12 O6 #18 C7 21 6 1 0 107.118 0.615 0.001 0.000 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 1.4266 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 N3 C5 #14 63 39 65 1 0.000 0.000 0.020 C2 N1 C5 N3 #10 63 39 1 65 0.000 0.000 0.020 N3 N1 C5 C2 #3 65 39 1 63 0.000 0.000 0.020 N3 C1 N4 S1 #12 65 64 66 18 0.094 0.000 0.040 N3 C1 S1 N4 #11 65 64 18 66 -0.101 0.000 0.040 N4 C1 S1 N3 #10 66 64 18 65 0.102 0.000 0.040 N1 C2 N4 H1 #19 39 63 66 5 0.096 0.000 0.068 N1 C2 H1 N4 #11 39 63 5 66 -0.108 0.000 0.068 N4 C2 H1 N1 #1 66 63 5 39 0.112 0.000 0.068 S1 N2 H2 H3 #21 18 43 28 28 52.758 0.000 0.000 S1 N2 H3 H2 #20 18 43 28 28 -52.375 0.000 0.000 H2 N2 H3 S1 #12 28 43 28 18 54.420 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0001 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #3 N4 #11 C1 39 63 66 64 0 -1.170 0.003 0.000 7.000 0.000 N1 N3 #10 C1 #2 N4 39 65 64 66 0 0.620 0.001 0.000 7.000 0.000 N1 N3 #10 C1 #2 S1 39 65 64 18 0 -179.269 0.001 0.000 7.000 0.000 N1 C5 #14 C3 #6 C6 39 1 1 1 0 93.645 0.178 0.000 0.000 0.300 N1 C5 #14 C3 #6 O5 39 1 1 6 0 -151.563 0.138 0.000 0.000 0.300 N1 C5 #14 C3 #6 H5 39 1 1 5 0 -29.127 0.145 0.000 0.000 0.278 N1 C5 #14 O2 #8 C4 39 1 6 1 0 -121.147 0.200 0.000 0.000 0.200 C1 N3 #10 N1 #1 C2 64 65 39 63 0 -1.342 0.002 0.000 4.000 0.000 C1 N3 #10 N1 #1 C5 64 65 39 1 0 178.635 0.002 0.000 4.000 0.000 C1 N4 #11 C2 #3 H1 64 66 63 5 0 178.711 0.004 0.000 7.000 0.000 C1 S1 #12 N2 #5 H2 64 18 43 28 0 22.082 0.245 0.000 0.000 0.350 C1 S1 #12 N2 #5 H3 64 18 43 28 0 -100.871 0.269 0.000 0.000 0.350 C2 N1 #1 C5 #14 C3 63 39 1 1 0 167.659 -0.009 0.000 -0.080 -0.056 C2 N1 #1 C5 #14 O2 63 39 1 6 0 -72.518 0.000 0.000 0.000 0.000 C2 N1 #1 C5 #14 H4 63 39 1 5 0 43.386 -0.020 0.000 0.000 -0.113 C2 N4 #11 C1 #2 N3 63 66 64 65 0 0.334 0.000 0.000 7.000 0.000 C2 N4 #11 C1 #2 S1 63 66 64 18 0 -179.778 0.000 0.000 7.000 0.000 O1 S1 #12 C1 #2 N3 32 18 64 65 0 -120.613 0.000 0.000 0.000 0.000 O1 S1 #12 C1 #2 N4 32 18 64 66 0 59.508 0.000 0.000 0.000 0.000 O1 S1 #12 N2 #5 H2 32 18 43 28 0 134.395 0.254 0.528 0.342 0.000 O1 S1 #12 N2 #5 H3 32 18 43 28 0 11.442 0.536 0.528 0.342 0.000 N2 S1 #12 C1 #2 N3 43 18 64 65 0 -8.134 0.000 0.000 0.000 0.000 N2 S1 #12 C1 #2 N4 43 18 64 66 0 171.987 0.000 0.000 0.000 0.000 C3 C5 #14 N1 #1 N3 1 1 39 65 0 -12.314 0.000 0.000 0.000 0.000 C3 C5 #14 O2 #8 C4 1 1 6 1 5 3.337 -0.591 0.000 0.243 -0.596 C3 C6 #15 C4 #7 O2 1 1 1 6 5 -36.977 0.017 0.000 0.000 0.054 C3 C6 #15 C4 #7 C7 1 1 1 1 0 -157.787 0.201 0.103 0.681 0.332 C3 C6 #15 C4 #7 H7 1 1 1 5 0 79.246 -0.167 0.639 -0.630 0.264 C3 C6 #15 O3 #9 H11 1 1 6 21 0 -36.026 0.175 0.000 0.270 0.237 C4 O2 #8 C5 #14 H4 1 6 1 5 0 123.716 0.912 0.571 0.319 0.570 C4 C6 #15 C3 #6 C5 1 1 1 1 5 37.262 0.283 0.144 -0.547 1.126 C4 C6 #15 C3 #6 O5 1 1 1 6 0 -80.318 1.428 -0.688 1.757 0.477 C4 C6 #15 C3 #6 H5 1 1 1 5 0 161.877 0.010 0.639 -0.630 0.264 C4 C6 #15 O3 #9 H11 1 1 6 21 0 77.974 0.307 0.000 0.270 0.237 C4 C7 #16 O6 #18 H12 1 1 6 21 0 -175.896 0.004 0.000 0.270 0.237 O2 C4 #7 C6 #15 O3 6 1 1 6 0 -157.174 0.530 0.408 1.397 0.961 O2 C4 #7 C6 #15 H6 6 1 1 5 0 80.464 0.734 -0.654 1.072 0.279 O2 C4 #7 C7 #16 O6 6 1 1 6 0 69.685 1.564 0.408 1.397 0.961 O2 C4 #7 C7 #16 H8 6 1 1 5 0 -49.097 0.093 -0.654 1.072 0.279 O2 C4 #7 C7 #16 H9 6 1 1 5 0 -171.020 0.037 -0.654 1.072 0.279 O2 C5 #14 N1 #1 N3 6 1 39 65 0 107.509 0.000 0.000 0.000 0.000 O2 C5 #14 C3 #6 C6 6 1 1 1 5 -26.100 0.032 0.000 0.000 0.054 O2 C5 #14 C3 #6 O5 6 1 1 6 0 88.692 2.053 0.408 1.397 0.961 O2 C5 #14 C3 #6 H5 6 1 1 5 0 -148.871 0.387 -0.654 1.072 0.279 O3 C6 #15 C3 #6 C5 6 1 1 1 0 158.082 0.360 -0.688 1.757 0.477 O3 C6 #15 C3 #6 O5 6 1 1 6 0 40.503 1.178 0.408 1.397 0.961 O3 C6 #15 C3 #6 H5 6 1 1 5 0 -77.302 0.675 -0.654 1.072 0.279 O3 C6 #15 C4 #7 C7 6 1 1 1 0 82.016 1.473 -0.688 1.757 0.477 O3 C6 #15 C4 #7 H7 6 1 1 5 0 -40.951 -0.050 -0.654 1.072 0.279 N3 N1 #1 C2 #3 N4 65 39 63 66 0 1.687 0.003 0.000 4.000 0.000 N3 N1 #1 C2 #3 H1 65 39 63 5 0 -178.198 0.004 0.000 4.000 0.000 N3 N1 #1 C5 #14 H4 65 39 1 5 0 -136.587 0.000 0.000 0.000 0.000 N3 C1 #2 S1 #12 O4 65 64 18 32 0 106.475 0.000 0.000 0.000 0.000 N4 C1 #2 S1 #12 O4 66 64 18 32 0 -73.405 0.000 0.000 0.000 0.000 N4 C2 #3 N1 #1 C5 66 63 39 1 0 -178.288 0.004 0.000 4.000 0.000 O4 S1 #12 N2 #5 H2 32 18 43 28 0 -90.867 0.602 0.528 0.342 0.000 O4 S1 #12 N2 #5 H3 32 18 43 28 0 146.180 0.151 0.528 0.342 0.000 C5 N1 #1 C2 #3 H1 1 39 63 5 0 1.826 0.004 0.000 4.000 0.000 C5 C3 #6 C6 #15 H6 1 1 1 5 0 -80.399 -0.171 0.639 -0.630 0.264 C5 C3 #6 O5 #17 H10 1 1 6 21 0 78.696 0.312 0.000 0.270 0.237 C5 O2 #8 C4 #7 C6 1 6 1 1 5 21.110 -0.400 0.000 0.243 -0.596 C5 O2 #8 C4 #7 C7 1 6 1 1 0 143.132 0.714 -0.681 0.755 0.755 C5 O2 #8 C4 #7 H7 1 6 1 5 0 -97.936 0.959 0.571 0.319 0.570 C6 C3 #6 C5 #14 H4 1 1 1 5 0 -144.419 0.016 0.639 -0.630 0.264 C6 C3 #6 O5 #17 H10 1 1 6 21 0 -170.472 0.022 0.000 0.270 0.237 C6 C4 #7 C7 #16 O6 1 1 1 6 0 -172.340 0.047 -0.688 1.757 0.477 C6 C4 #7 C7 #16 H8 1 1 1 5 0 68.879 -0.100 0.639 -0.630 0.264 C6 C4 #7 C7 #16 H9 1 1 1 5 0 -53.045 0.118 0.639 -0.630 0.264 C7 C4 #7 C6 #15 H6 1 1 1 5 0 -40.346 0.363 0.639 -0.630 0.264 O5 C3 #6 C5 #14 H4 6 1 1 5 0 -29.627 -0.207 -0.654 1.072 0.279 O5 C3 #6 C6 #15 H6 6 1 1 5 0 162.021 0.144 -0.654 1.072 0.279 O6 C7 #16 C4 #7 H7 6 1 1 5 0 -48.088 0.075 -0.654 1.072 0.279 H4 C5 #14 C3 #6 H5 5 1 1 5 0 92.809 -1.068 0.284 -1.386 0.314 H5 C3 #6 C6 #15 H6 5 1 1 5 0 44.216 -0.380 0.284 -1.386 0.314 H5 C3 #6 O5 #17 H10 5 1 6 21 0 -48.727 0.368 0.596 -0.276 0.346 H6 C6 #15 C4 #7 H7 5 1 1 5 0 -163.313 -0.052 0.284 -1.386 0.314 H6 C6 #15 O3 #9 H11 5 1 6 21 0 -158.532 0.082 0.596 -0.276 0.346 H7 C4 #7 C7 #16 H8 5 1 1 5 0 -166.870 -0.032 0.284 -1.386 0.314 H7 C4 #7 C7 #16 H9 5 1 1 5 0 71.206 -1.028 0.284 -1.386 0.314 H8 C7 #16 O6 #18 H12 5 1 6 21 0 -55.239 0.287 0.596 -0.276 0.346 H9 C7 #16 O6 #18 H12 5 1 6 21 0 62.954 0.217 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 14.6507 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 135.136 8.862 32.523 -23.661 121.698 4.576 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 C2 #3 4.323 -0.052 0.020 -0.072 -1.802 3.955 0.064 N2 #5 N1 #1 4.363 -0.054 0.019 -0.073 -23.108 3.938 0.072 C3 #6 C1 #2 4.168 -0.065 0.050 -0.115 9.987 4.075 0.067 C3 #6 C2 #3 3.818 -0.052 0.151 -0.204 0.658 4.075 0.067 C4 #7 N1 #1 3.348 0.129 0.546 -0.417 6.444 3.961 0.070 C4 #7 C2 #3 4.337 -0.059 0.030 -0.088 0.774 4.075 0.067 O2 #8 C1 #2 4.240 -0.053 0.024 -0.077 -19.638 3.936 0.063 O2 #8 C2 #3 3.070 0.561 1.189 -0.628 -1.632 3.936 0.063 O3 #9 O2 #8 3.620 -0.075 0.061 -0.136 25.840 3.558 0.076 N3 #10 O1 #4 3.633 -0.069 0.114 -0.183 31.070 3.767 0.072 N3 #10 N2 #5 3.032 0.653 1.379 -0.726 55.855 3.890 0.072 N3 #10 C3 #6 2.861 1.505 2.566 -1.061 -16.932 3.914 0.070 N3 #10 C4 #7 3.941 -0.070 0.064 -0.134 -16.466 3.914 0.070 N3 #10 O2 #8 3.317 0.005 0.318 -0.312 29.277 3.742 0.071 N4 #11 O1 #4 3.191 0.017 0.354 -0.337 28.235 3.620 0.074 N4 #11 N2 #5 4.104 -0.057 0.023 -0.080 33.144 3.767 0.070 S1 #12 N1 #1 3.816 -0.127 0.245 -0.372 30.367 3.990 0.139 S1 #12 C2 #3 3.829 -0.101 0.316 -0.417 3.518 4.100 0.133 O4 #13 C2 #3 4.370 -0.049 0.018 -0.067 -1.783 3.955 0.064 O4 #13 N3 #10 3.527 -0.057 0.165 -0.221 31.983 3.767 0.072 O4 #13 N4 #11 3.296 -0.034 0.240 -0.274 27.353 3.620 0.074 C5 #14 C1 #2 3.506 0.069 0.423 -0.354 16.995 4.075 0.067 C5 #14 O3 #9 3.638 -0.065 0.107 -0.172 -24.593 3.771 0.068 C5 #14 N4 #11 3.590 -0.058 0.136 -0.193 -20.714 3.795 0.067 C6 #15 N1 #1 3.199 0.352 0.912 -0.560 6.740 3.961 0.070 C6 #15 C1 #2 4.635 -0.045 0.012 -0.057 8.990 4.075 0.067 C6 #15 C2 #3 4.472 -0.052 0.020 -0.072 0.750 4.075 0.067 C6 #15 N3 #10 3.335 0.101 0.496 -0.395 -19.412 3.914 0.070 C7 #16 N1 #1 4.243 -0.060 0.029 -0.089 6.800 3.961 0.070 C7 #16 C3 #6 3.732 -0.059 0.133 -0.192 5.162 3.938 0.068 C7 #16 O3 #9 3.206 0.105 0.495 -0.390 -14.563 3.771 0.068 C7 #16 C5 #14 3.603 -0.036 0.206 -0.242 10.223 3.938 0.068 O5 #17 N1 #1 3.722 -0.069 0.090 -0.159 -14.098 3.799 0.070 O5 #17 C4 #7 2.930 0.646 1.344 -0.698 -15.915 3.771 0.068 O5 #17 O2 #8 3.144 0.012 0.353 -0.341 29.689 3.558 0.076 O5 #17 O3 #9 2.666 1.203 2.192 -0.989 42.402 3.558 0.076 O5 #17 N3 #10 4.234 -0.049 0.014 -0.063 37.259 3.742 0.071 O6 #18 O2 #8 2.954 0.219 0.729 -0.511 31.567 3.558 0.076 O6 #18 C5 #14 4.350 -0.043 0.010 -0.053 -27.486 3.771 0.068 O6 #18 C6 #15 3.777 -0.068 0.066 -0.134 -12.390 3.771 0.068 H1 #19 C1 #2 3.173 0.059 0.216 -0.157 5.251 3.793 0.025 H1 #19 O2 #8 3.142 -0.030 0.072 -0.102 -8.738 3.325 0.035 H1 #19 N3 #10 3.269 -0.017 0.088 -0.104 -7.956 3.563 0.030 H1 #19 C5 #14 2.827 0.226 0.495 -0.269 6.956 3.599 0.028 H2 #20 C1 #2 2.700 0.214 0.495 -0.281 17.230 3.403 0.031 H2 #20 N3 #10 2.484 -0.016 0.031 -0.047 -38.907 2.602 0.017 H3 #21 C1 #2 3.297 -0.030 0.047 -0.077 14.157 3.403 0.031 H3 #21 O1 #4 2.466 -0.019 0.022 -0.040 -27.026 2.494 0.019 H4 #22 C2 #3 2.695 0.739 1.186 -0.448 0.000 3.793 0.025 H4 #22 C4 #7 3.090 0.031 0.182 -0.151 0.000 3.599 0.028 H4 #22 N3 #10 3.227 -0.011 0.103 -0.113 0.000 3.563 0.030 H4 #22 C6 #15 3.277 -0.013 0.091 -0.103 0.000 3.599 0.028 H4 #22 O5 #17 2.559 0.385 0.770 -0.385 0.000 3.325 0.035 H4 #22 H1 #19 2.685 -0.007 0.076 -0.083 0.000 2.970 0.022 H5 #23 N1 #1 2.707 0.481 0.862 -0.381 0.000 3.633 0.028 H5 #23 C1 #2 3.890 -0.024 0.018 -0.042 0.000 3.793 0.025 H5 #23 C2 #3 4.013 -0.022 0.012 -0.034 0.000 3.793 0.025 H5 #23 C4 #7 3.344 -0.020 0.071 -0.091 0.000 3.599 0.028 H5 #23 O2 #8 3.342 -0.035 0.033 -0.068 0.000 3.325 0.035 H5 #23 O3 #9 2.884 0.026 0.204 -0.178 0.000 3.325 0.035 H5 #23 N3 #10 2.603 0.646 1.100 -0.453 0.000 3.563 0.030 H5 #23 H4 #22 2.812 -0.019 0.043 -0.062 0.000 2.970 0.022 H6 #24 N1 #1 3.102 0.039 0.198 -0.159 0.000 3.633 0.028 H6 #24 O2 #8 2.799 0.072 0.289 -0.216 0.000 3.325 0.035 H6 #24 N3 #10 2.859 0.167 0.415 -0.248 0.000 3.563 0.030 H6 #24 C5 #14 2.773 0.301 0.605 -0.304 0.000 3.599 0.028 H6 #24 C7 #16 2.661 0.526 0.922 -0.396 0.000 3.599 0.028 H6 #24 O5 #17 3.338 -0.035 0.034 -0.069 0.000 3.325 0.035 H6 #24 H5 #23 2.454 0.069 0.218 -0.149 0.000 2.970 0.022 H7 #25 C3 #6 2.769 0.307 0.614 -0.307 0.000 3.599 0.028 H7 #25 O3 #9 2.624 0.263 0.592 -0.328 0.000 3.325 0.035 H7 #25 C5 #14 2.882 0.164 0.402 -0.238 0.000 3.599 0.028 H7 #25 O5 #17 2.770 0.093 0.324 -0.231 0.000 3.325 0.035 H7 #25 O6 #18 2.578 0.346 0.713 -0.367 0.000 3.325 0.035 H7 #25 H6 #24 3.075 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #26 N1 #1 3.931 -0.024 0.010 -0.034 0.000 3.633 0.028 H8 #26 O2 #8 2.635 0.245 0.564 -0.319 0.000 3.325 0.035 H8 #26 C5 #14 3.681 -0.027 0.021 -0.048 0.000 3.599 0.028 H8 #26 C6 #15 2.870 0.176 0.420 -0.244 0.000 3.599 0.028 H8 #26 H6 #24 2.584 0.013 0.120 -0.107 0.000 2.970 0.022 H8 #26 H7 #25 3.061 -0.021 0.015 -0.035 0.000 2.970 0.022 H9 #27 O2 #8 3.392 -0.035 0.027 -0.062 0.000 3.325 0.035 H9 #27 O3 #9 2.934 0.007 0.166 -0.159 0.000 3.325 0.035 H9 #27 C6 #15 2.750 0.339 0.660 -0.321 0.000 3.599 0.028 H9 #27 H6 #24 2.833 -0.020 0.039 -0.059 0.000 2.970 0.022 H9 #27 H7 #25 2.576 0.016 0.125 -0.109 0.000 2.970 0.022 H10 #28 C5 #14 2.776 0.056 0.251 -0.194 18.881 3.276 0.033 H10 #28 C6 #15 3.238 -0.033 0.038 -0.071 8.484 3.276 0.033 H10 #28 H4 #22 2.569 -0.013 0.060 -0.073 0.000 2.792 0.021 H10 #28 H5 #23 2.215 0.144 0.334 -0.190 0.000 2.792 0.021 H11 #29 C3 #6 2.411 0.655 1.136 -0.481 11.335 3.276 0.033 H11 #29 C4 #7 2.739 0.080 0.292 -0.212 10.001 3.276 0.033 H11 #29 O5 #17 2.080 0.038 0.153 -0.115 -42.401 2.469 0.019 H11 #29 H5 #23 2.918 -0.020 0.012 -0.032 0.000 2.792 0.021 H11 #29 H6 #24 2.818 -0.021 0.019 -0.040 0.000 2.792 0.021 H11 #29 H7 #25 2.562 -0.012 0.062 -0.074 0.000 2.792 0.021 H12 #30 C4 #7 3.252 -0.033 0.036 -0.069 8.447 3.276 0.033 H12 #30 H8 #26 2.243 0.117 0.292 -0.175 0.000 2.792 0.021 H12 #30 H9 #27 2.296 0.075 0.225 -0.151 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-(2,2-DINITRO-1-METHYLETHENYL)-2-BROMO-1,1,2-TRIMETHYLPROP 981051421 New Structure Name/Conformational Index: VAWWAR ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR O1 #2 O2N O2 #3 O2N O3 #4 O2N O4 #5 O2N N1 #6 NO2 N2 #7 NO2 N3 #8 NC=C C1 #9 C=C C2 #10 C=C C3 #11 CR C4 #12 CR C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR C9 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC H16 #33 HNCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 O1 #2 32 O2 #3 32 O3 #4 32 O4 #5 32 N1 #6 45 N2 #7 45 N3 #8 40 C1 #9 2 C2 #10 2 C3 #11 1 C4 #12 1 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1 C9 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 H16 #33 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 N1 #6 0.000 N2 #7 0.000 N3 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.230 O1 #2 -0.520 O2 #3 -0.520 O3 #4 -0.520 O4 #5 -0.520 N1 #6 0.836 N2 #7 0.836 N3 #8 -0.869 C1 #9 0.409 C2 #10 -0.038 C3 #11 0.138 C4 #12 0.369 C5 #13 0.230 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 108.23636 Bond Stretching 6.80872 Angle Bending 18.79836 Out-of-Plane Bending -0.03501 Stretch-Bend 2.22419 Bond Torsion Rotatable Bonds 11.31105 Ring Bonds 0.00000 Total Torsion 11.31105 Nonbonded vdW Repulsion 80.02676 vdW Attraction -46.69728 Net vdW 33.32947 Electrostatic 35.79958 RMS gradient = 3.52E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C5 #13 13 1 0 2.012 1.949 0.063 0.635 2.529 O1 #2 N1 #6 32 45 0 1.241 1.233 0.008 0.046 9.420 O2 #3 N1 #6 32 45 0 1.239 1.233 0.006 0.025 9.420 O3 #4 N2 #7 32 45 0 1.239 1.233 0.006 0.024 9.420 O4 #5 N2 #7 32 45 0 1.240 1.233 0.007 0.031 9.420 N1 #6 C1 #9 45 2 0 1.436 1.430 0.006 0.012 4.725 N2 #7 C1 #9 45 2 0 1.427 1.430 -0.003 0.004 4.725 N3 #8 C2 #10 40 2 0 1.416 1.370 0.046 0.848 6.110 N3 #8 C4 #12 40 1 0 1.488 1.446 0.042 0.568 4.922 N3 #8 H16 #33 40 28 0 1.035 1.018 0.017 0.133 6.576 C1 #9 C2 #10 2 2 0 1.361 1.333 0.028 0.514 9.505 C2 #10 C3 #11 2 1 0 1.522 1.482 0.040 0.477 4.539 C3 #11 H1 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #11 H2 #19 1 5 0 1.092 1.093 -0.001 0.001 4.766 C3 #11 H3 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C4 #12 C5 #13 1 1 0 1.600 1.508 0.092 2.184 4.258 C4 #12 C8 #16 1 1 0 1.544 1.508 0.036 0.361 4.258 C4 #12 C9 #17 1 1 0 1.544 1.508 0.036 0.361 4.258 C5 #13 C6 #14 1 1 0 1.538 1.508 0.030 0.266 4.258 C5 #13 C7 #15 1 1 0 1.540 1.508 0.032 0.299 4.258 C6 #14 H4 #21 1 5 0 1.097 1.093 0.004 0.006 4.766 C6 #14 H5 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #14 H6 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #15 H7 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #15 H8 #25 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #15 H9 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #16 H10 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #16 H11 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #16 H12 #29 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #17 H13 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #17 H14 #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #17 H15 #32 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 6.8087 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 N1 #6 O2 32 45 32 0 123.659 128.036 -4.377 0.635 1.467 O1 N1 #6 C1 32 45 2 0 118.057 118.082 -0.025 0.000 1.294 O2 N1 #6 C1 32 45 2 0 118.281 118.082 0.199 0.001 1.294 O3 N2 #7 O4 32 45 32 0 125.477 128.036 -2.559 0.214 1.467 O3 N2 #7 C1 32 45 2 0 117.041 118.082 -1.041 0.031 1.294 O4 N2 #7 C1 32 45 2 0 117.405 118.082 -0.677 0.013 1.294 C2 N3 #8 C4 2 40 1 0 134.427 118.873 15.554 4.718 0.998 C2 N3 #8 H16 2 40 28 0 112.125 111.053 1.072 0.019 0.767 C4 N3 #8 H16 1 40 28 0 109.911 112.374 -2.463 0.093 0.689 N1 C1 #9 N2 45 2 45 0 113.394 108.095 5.299 0.761 1.284 N1 C1 #9 C2 45 2 2 0 124.367 109.231 15.136 5.363 1.194 N2 C1 #9 C2 45 2 2 0 122.231 109.231 13.000 4.022 1.194 N3 C2 #10 C1 40 2 2 0 124.015 126.830 -2.815 0.137 0.773 N3 C2 #10 C3 40 2 1 0 117.033 118.515 -1.482 0.048 0.982 C1 C2 #10 C3 2 2 1 0 118.939 122.141 -3.202 0.154 0.672 C2 C3 #11 H1 2 1 5 0 114.454 110.292 4.162 0.233 0.632 C2 C3 #11 H2 2 1 5 0 111.165 110.292 0.873 0.010 0.632 C2 C3 #11 H3 2 1 5 0 110.094 110.292 -0.198 0.001 0.632 H1 C3 #11 H2 5 1 5 0 104.499 108.836 -4.337 0.219 0.516 H1 C3 #11 H3 5 1 5 0 106.700 108.836 -2.136 0.052 0.516 H2 C3 #11 H3 5 1 5 0 109.670 108.836 0.834 0.008 0.516 N3 C4 #12 C5 40 1 1 0 108.158 108.678 -0.520 0.007 1.130 N3 C4 #12 C8 40 1 1 0 110.884 108.678 2.206 0.119 1.130 N3 C4 #12 C9 40 1 1 0 108.698 108.678 0.020 0.000 1.130 C5 C4 #12 C8 1 1 1 0 108.880 109.608 -0.728 0.010 0.851 C5 C4 #12 C9 1 1 1 0 111.372 109.608 1.764 0.057 0.851 C8 C4 #12 C9 1 1 1 0 108.857 109.608 -0.751 0.011 0.851 BR1 C5 #13 C4 13 1 1 0 109.481 106.820 2.661 0.164 1.078 BR1 C5 #13 C6 13 1 1 0 104.852 106.820 -1.968 0.093 1.078 BR1 C5 #13 C7 13 1 1 0 105.075 106.820 -1.745 0.073 1.078 C4 C5 #13 C6 1 1 1 0 114.811 109.608 5.203 0.487 0.851 C4 C5 #13 C7 1 1 1 0 112.716 109.608 3.108 0.176 0.851 C6 C5 #13 C7 1 1 1 0 109.168 109.608 -0.440 0.004 0.851 C5 C6 #14 H4 1 1 5 0 111.146 110.549 0.597 0.005 0.636 C5 C6 #14 H5 1 1 5 0 111.907 110.549 1.358 0.025 0.636 C5 C6 #14 H6 1 1 5 0 112.276 110.549 1.727 0.041 0.636 H4 C6 #14 H5 5 1 5 0 106.677 108.836 -2.159 0.054 0.516 H4 C6 #14 H6 5 1 5 0 106.457 108.836 -2.379 0.065 0.516 H5 C6 #14 H6 5 1 5 0 108.058 108.836 -0.778 0.007 0.516 C5 C7 #15 H7 1 1 5 0 111.954 110.549 1.405 0.027 0.636 C5 C7 #15 H8 1 1 5 0 111.500 110.549 0.951 0.013 0.636 C5 C7 #15 H9 1 1 5 0 111.368 110.549 0.819 0.009 0.636 H7 C7 #15 H8 5 1 5 0 106.994 108.836 -1.842 0.039 0.516 H7 C7 #15 H9 5 1 5 0 107.926 108.836 -0.910 0.009 0.516 H8 C7 #15 H9 5 1 5 0 106.834 108.836 -2.002 0.046 0.516 C4 C8 #16 H10 1 1 5 0 111.705 110.549 1.156 0.018 0.636 C4 C8 #16 H11 1 1 5 0 112.007 110.549 1.458 0.029 0.636 C4 C8 #16 H12 1 1 5 0 112.296 110.549 1.747 0.042 0.636 H10 C8 #16 H11 5 1 5 0 107.882 108.836 -0.954 0.010 0.516 H10 C8 #16 H12 5 1 5 0 107.555 108.836 -1.281 0.019 0.516 H11 C8 #16 H12 5 1 5 0 105.031 108.836 -3.805 0.168 0.516 C4 C9 #17 H13 1 1 5 0 111.921 110.549 1.372 0.026 0.636 C4 C9 #17 H14 1 1 5 0 112.207 110.549 1.658 0.038 0.636 C4 C9 #17 H15 1 1 5 0 111.623 110.549 1.074 0.016 0.636 H13 C9 #17 H14 5 1 5 0 106.089 108.836 -2.747 0.087 0.516 H13 C9 #17 H15 5 1 5 0 106.427 108.836 -2.409 0.067 0.516 H14 C9 #17 H15 5 1 5 0 108.230 108.836 -0.606 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 18.7984 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 N1 #6 O2 32 45 32 0 123.659 -4.377 0.008 -0.027 0.300 O2 N1 #6 O1 32 45 32 0 123.659 -4.377 0.006 -0.020 0.300 O1 N1 #6 C1 32 45 2 0 118.057 -0.025 0.008 0.000 0.300 C1 N1 #6 O1 2 45 32 0 118.057 -0.025 0.006 0.000 0.300 O2 N1 #6 C1 32 45 2 0 118.281 0.199 0.006 0.001 0.300 C1 N1 #6 O2 2 45 32 0 118.281 0.199 0.006 0.001 0.300 O3 N2 #7 O4 32 45 32 0 125.477 -2.559 0.006 -0.012 0.300 O4 N2 #7 O3 32 45 32 0 125.477 -2.559 0.007 -0.013 0.300 O3 N2 #7 C1 32 45 2 0 117.041 -1.041 0.006 -0.005 0.300 C1 N2 #7 O3 2 45 32 0 117.041 -1.041 -0.003 0.003 0.300 O4 N2 #7 C1 32 45 2 0 117.405 -0.677 0.007 -0.003 0.300 C1 N2 #7 O4 2 45 32 0 117.405 -0.677 -0.003 0.002 0.300 C2 N3 #8 C4 2 40 1 0 134.427 15.554 0.046 0.539 0.300 C4 N3 #8 C2 1 40 2 0 134.427 15.554 0.042 0.489 0.300 C2 N3 #8 H16 2 40 28 0 112.125 1.072 0.046 0.042 0.342 H16 N3 #8 C2 28 40 2 0 112.125 1.072 0.017 0.007 0.156 C4 N3 #8 H16 1 40 28 0 109.911 -2.463 0.042 -0.061 0.238 H16 N3 #8 C4 28 40 1 0 109.911 -2.463 0.017 -0.010 0.091 N1 C1 #9 N2 45 2 45 0 113.394 5.299 0.006 0.024 0.300 N2 C1 #9 N1 45 2 45 0 113.394 5.299 -0.003 -0.013 0.300 N1 C1 #9 C2 45 2 2 0 124.367 15.136 0.006 0.069 0.300 C2 C1 #9 N1 2 2 45 0 124.367 15.136 0.028 0.322 0.300 N2 C1 #9 C2 45 2 2 0 122.231 13.000 -0.003 -0.032 0.300 C2 C1 #9 N2 2 2 45 0 122.231 13.000 0.028 0.276 0.300 N3 C2 #10 C1 40 2 2 0 124.015 -2.815 0.046 -0.127 0.390 C1 C2 #10 N3 2 2 40 0 124.015 -2.815 0.028 -0.058 0.289 N3 C2 #10 C3 40 2 1 0 117.033 -1.482 0.046 -0.051 0.300 C3 C2 #10 N3 1 2 40 0 117.033 -1.482 0.040 -0.044 0.300 C1 C2 #10 C3 2 2 1 0 118.939 -3.202 0.028 -0.047 0.207 C3 C2 #10 C1 1 2 2 0 118.939 -3.202 0.040 -0.065 0.203 C2 C3 #11 H1 2 1 5 0 114.454 4.162 0.040 0.097 0.234 H1 C3 #11 C2 5 1 2 0 114.454 4.162 0.000 0.000 0.088 C2 C3 #11 H2 2 1 5 0 111.165 0.873 0.040 0.020 0.234 H2 C3 #11 C2 5 1 2 0 111.165 0.873 -0.001 0.000 0.088 C2 C3 #11 H3 2 1 5 0 110.094 -0.198 0.040 -0.005 0.234 H3 C3 #11 C2 5 1 2 0 110.094 -0.198 0.001 0.000 0.088 H1 C3 #11 H2 5 1 5 0 104.499 -4.337 0.000 0.000 0.115 H2 C3 #11 H1 5 1 5 0 104.499 -4.337 -0.001 0.002 0.115 H1 C3 #11 H3 5 1 5 0 106.700 -2.136 0.000 0.000 0.115 H3 C3 #11 H1 5 1 5 0 106.700 -2.136 0.001 -0.001 0.115 H2 C3 #11 H3 5 1 5 0 109.670 0.834 -0.001 0.000 0.115 H3 C3 #11 H2 5 1 5 0 109.670 0.834 0.001 0.000 0.115 N3 C4 #12 C5 40 1 1 0 108.158 -0.520 0.042 -0.016 0.300 C5 C4 #12 N3 1 1 40 0 108.158 -0.520 0.092 -0.036 0.300 N3 C4 #12 C8 40 1 1 0 110.884 2.206 0.042 0.069 0.300 C8 C4 #12 N3 1 1 40 0 110.884 2.206 0.036 0.059 0.300 N3 C4 #12 C9 40 1 1 0 108.698 0.020 0.042 0.001 0.300 C9 C4 #12 N3 1 1 40 0 108.698 0.020 0.036 0.001 0.300 C5 C4 #12 C8 1 1 1 0 108.880 -0.728 0.092 -0.035 0.206 C8 C4 #12 C5 1 1 1 0 108.880 -0.728 0.036 -0.013 0.206 C5 C4 #12 C9 1 1 1 0 111.372 1.764 0.092 0.084 0.206 C9 C4 #12 C5 1 1 1 0 111.372 1.764 0.036 0.032 0.206 C8 C4 #12 C9 1 1 1 0 108.857 -0.751 0.036 -0.014 0.206 C9 C4 #12 C8 1 1 1 0 108.857 -0.751 0.036 -0.014 0.206 BR1 C5 #13 C4 13 1 1 0 109.481 2.661 0.063 0.210 0.500 C4 C5 #13 BR1 1 1 13 0 109.481 2.661 0.092 0.185 0.300 BR1 C5 #13 C6 13 1 1 0 104.852 -1.968 0.063 -0.155 0.500 C6 C5 #13 BR1 1 1 13 0 104.852 -1.968 0.030 -0.045 0.300 BR1 C5 #13 C7 13 1 1 0 105.075 -1.745 0.063 -0.138 0.500 C7 C5 #13 BR1 1 1 13 0 105.075 -1.745 0.032 -0.042 0.300 C4 C5 #13 C6 1 1 1 0 114.811 5.203 0.092 0.249 0.206 C6 C5 #13 C4 1 1 1 0 114.811 5.203 0.030 0.082 0.206 C4 C5 #13 C7 1 1 1 0 112.716 3.108 0.092 0.149 0.206 C7 C5 #13 C4 1 1 1 0 112.716 3.108 0.032 0.052 0.206 C6 C5 #13 C7 1 1 1 0 109.168 -0.440 0.030 -0.007 0.206 C7 C5 #13 C6 1 1 1 0 109.168 -0.440 0.032 -0.007 0.206 C5 C6 #14 H4 1 1 5 0 111.146 0.597 0.030 0.010 0.227 H4 C6 #14 C5 5 1 1 0 111.146 0.597 0.004 0.000 0.070 C5 C6 #14 H5 1 1 5 0 111.907 1.358 0.030 0.024 0.227 H5 C6 #14 C5 5 1 1 0 111.907 1.358 0.001 0.000 0.070 C5 C6 #14 H6 1 1 5 0 112.276 1.727 0.030 0.030 0.227 H6 C6 #14 C5 5 1 1 0 112.276 1.727 0.002 0.001 0.070 H4 C6 #14 H5 5 1 5 0 106.677 -2.159 0.004 -0.003 0.115 H5 C6 #14 H4 5 1 5 0 106.677 -2.159 0.001 0.000 0.115 H4 C6 #14 H6 5 1 5 0 106.457 -2.379 0.004 -0.003 0.115 H6 C6 #14 H4 5 1 5 0 106.457 -2.379 0.002 -0.001 0.115 H5 C6 #14 H6 5 1 5 0 108.058 -0.778 0.001 0.000 0.115 H6 C6 #14 H5 5 1 5 0 108.058 -0.778 0.002 0.000 0.115 C5 C7 #15 H7 1 1 5 0 111.954 1.405 0.032 0.026 0.227 H7 C7 #15 C5 5 1 1 0 111.954 1.405 0.002 0.001 0.070 C5 C7 #15 H8 1 1 5 0 111.500 0.951 0.032 0.017 0.227 H8 C7 #15 C5 5 1 1 0 111.500 0.951 0.004 0.001 0.070 C5 C7 #15 H9 1 1 5 0 111.368 0.819 0.032 0.015 0.227 H9 C7 #15 C5 5 1 1 0 111.368 0.819 0.002 0.000 0.070 H7 C7 #15 H8 5 1 5 0 106.994 -1.842 0.002 -0.001 0.115 H8 C7 #15 H7 5 1 5 0 106.994 -1.842 0.004 -0.002 0.115 H7 C7 #15 H9 5 1 5 0 107.926 -0.910 0.002 -0.001 0.115 H9 C7 #15 H7 5 1 5 0 107.926 -0.910 0.002 0.000 0.115 H8 C7 #15 H9 5 1 5 0 106.834 -2.002 0.004 -0.002 0.115 H9 C7 #15 H8 5 1 5 0 106.834 -2.002 0.002 -0.001 0.115 C4 C8 #16 H10 1 1 5 0 111.705 1.156 0.036 0.023 0.227 H10 C8 #16 C4 5 1 1 0 111.705 1.156 0.002 0.000 0.070 C4 C8 #16 H11 1 1 5 0 112.007 1.458 0.036 0.030 0.227 H11 C8 #16 C4 5 1 1 0 112.007 1.458 0.001 0.000 0.070 C4 C8 #16 H12 1 1 5 0 112.296 1.747 0.036 0.035 0.227 H12 C8 #16 C4 5 1 1 0 112.296 1.747 0.000 0.000 0.070 H10 C8 #16 H11 5 1 5 0 107.882 -0.954 0.002 -0.001 0.115 H11 C8 #16 H10 5 1 5 0 107.882 -0.954 0.001 0.000 0.115 H10 C8 #16 H12 5 1 5 0 107.555 -1.281 0.002 -0.001 0.115 H12 C8 #16 H10 5 1 5 0 107.555 -1.281 0.000 0.000 0.115 H11 C8 #16 H12 5 1 5 0 105.031 -3.805 0.001 -0.001 0.115 H12 C8 #16 H11 5 1 5 0 105.031 -3.805 0.000 0.000 0.115 C4 C9 #17 H13 1 1 5 0 111.921 1.372 0.036 0.028 0.227 H13 C9 #17 C4 5 1 1 0 111.921 1.372 0.001 0.000 0.070 C4 C9 #17 H14 1 1 5 0 112.207 1.658 0.036 0.034 0.227 H14 C9 #17 C4 5 1 1 0 112.207 1.658 0.001 0.000 0.070 C4 C9 #17 H15 1 1 5 0 111.623 1.074 0.036 0.022 0.227 H15 C9 #17 C4 5 1 1 0 111.623 1.074 0.002 0.000 0.070 H13 C9 #17 H14 5 1 5 0 106.089 -2.747 0.001 -0.001 0.115 H14 C9 #17 H13 5 1 5 0 106.089 -2.747 0.001 -0.001 0.115 H13 C9 #17 H15 5 1 5 0 106.427 -2.409 0.001 -0.001 0.115 H15 C9 #17 H13 5 1 5 0 106.427 -2.409 0.002 -0.001 0.115 H14 C9 #17 H15 5 1 5 0 108.230 -0.606 0.001 0.000 0.115 H15 C9 #17 H14 5 1 5 0 108.230 -0.606 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 2.2242 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 N1 O2 C1 #9 32 45 32 2 -0.539 0.001 0.150 O1 N1 C1 O2 #3 32 45 2 32 0.509 0.001 0.150 O2 N1 C1 O1 #2 32 45 2 32 -0.510 0.001 0.150 O3 N2 O4 C1 #9 32 45 32 2 2.921 0.028 0.150 O3 N2 C1 O4 #5 32 45 2 32 -2.671 0.023 0.150 O4 N2 C1 O3 #4 32 45 2 32 2.680 0.024 0.150 C2 N3 C4 H16 #33 2 40 1 28 22.168 -0.054 -0.005 C2 N3 H16 C4 #12 2 40 28 1 -16.911 -0.031 -0.005 C4 N3 H16 C2 #10 1 40 28 2 16.654 -0.030 -0.005 N1 C1 N2 C2 #10 45 2 45 2 -0.873 0.000 0.020 N1 C1 C2 N2 #7 45 2 2 45 0.970 0.000 0.020 N2 C1 C2 N1 #6 45 2 2 45 -0.947 0.000 0.020 N3 C2 C1 C3 #11 40 2 2 1 -1.175 0.001 0.020 N3 C2 C3 C1 #9 40 2 1 2 1.093 0.001 0.020 C1 C2 C3 N3 #8 2 2 1 40 -1.113 0.001 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.0350 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C5 #13 C4 #12 N3 13 1 1 40 0 53.249 0.009 0.000 0.000 0.300 BR1 C5 #13 C4 #12 C8 13 1 1 1 0 173.823 0.008 0.000 0.000 0.300 BR1 C5 #13 C4 #12 C9 13 1 1 1 0 -66.135 0.008 0.000 0.000 0.300 BR1 C5 #13 C6 #14 H4 13 1 1 5 0 -59.228 0.000 0.000 0.000 0.300 BR1 C5 #13 C6 #14 H5 13 1 1 5 0 -178.384 0.001 0.000 0.000 0.300 BR1 C5 #13 C6 #14 H6 13 1 1 5 0 59.895 0.000 0.000 0.000 0.300 BR1 C5 #13 C7 #15 H7 13 1 1 5 0 -64.793 0.005 0.000 0.000 0.300 BR1 C5 #13 C7 #15 H8 13 1 1 5 0 55.039 0.005 0.000 0.000 0.300 BR1 C5 #13 C7 #15 H9 13 1 1 5 0 174.272 0.007 0.000 0.000 0.300 O1 N1 #6 C1 #9 N2 32 45 2 45 0 156.825 0.341 0.000 2.200 0.000 O1 N1 #6 C1 #9 C2 32 45 2 2 0 -24.232 0.373 0.000 2.212 0.000 O2 N1 #6 C1 #9 N2 32 45 2 45 0 -23.753 0.357 0.000 2.200 0.000 O2 N1 #6 C1 #9 C2 32 45 2 2 0 155.190 0.389 0.000 2.212 0.000 O3 N2 #7 C1 #9 N1 32 45 2 45 0 -77.353 2.095 0.000 2.200 0.000 O3 N2 #7 C1 #9 C2 32 45 2 2 0 103.678 2.088 0.000 2.212 0.000 O4 N2 #7 C1 #9 N1 32 45 2 45 0 105.655 2.040 0.000 2.200 0.000 O4 N2 #7 C1 #9 C2 32 45 2 2 0 -73.313 2.030 0.000 2.212 0.000 N1 C1 #9 C2 #10 N3 45 2 2 40 0 -1.575 0.009 0.000 12.000 0.000 N1 C1 #9 C2 #10 C3 45 2 2 1 0 179.768 0.000 0.000 12.000 0.000 N2 C1 #9 C2 #10 N3 45 2 2 40 0 177.278 0.027 0.000 12.000 0.000 N2 C1 #9 C2 #10 C3 45 2 2 1 0 -1.379 0.007 0.000 12.000 0.000 N3 C2 #10 C3 #11 H1 40 2 1 5 0 170.456 0.000 0.000 0.000 0.000 N3 C2 #10 C3 #11 H2 40 2 1 5 0 52.356 0.000 0.000 0.000 0.000 N3 C2 #10 C3 #11 H3 40 2 1 5 0 -69.378 0.000 0.000 0.000 0.000 N3 C4 #12 C5 #13 C6 40 1 1 1 0 170.834 0.017 0.000 0.000 0.300 N3 C4 #12 C5 #13 C7 40 1 1 1 0 -63.314 0.002 0.000 0.000 0.300 N3 C4 #12 C8 #16 H10 40 1 1 5 0 43.742 0.051 0.000 0.000 0.300 N3 C4 #12 C8 #16 H11 40 1 1 5 0 164.896 0.045 0.000 0.000 0.300 N3 C4 #12 C8 #16 H12 40 1 1 5 0 -77.195 0.057 0.000 0.000 0.300 N3 C4 #12 C9 #17 H13 40 1 1 5 0 58.927 0.000 0.000 0.000 0.300 N3 C4 #12 C9 #17 H14 40 1 1 5 0 -60.214 0.000 0.000 0.000 0.300 N3 C4 #12 C9 #17 H15 40 1 1 5 0 178.099 0.001 0.000 0.000 0.300 C1 C2 #10 N3 #8 C4 2 2 40 1 0 170.020 0.111 0.000 3.700 0.000 C1 C2 #10 N3 #8 H16 2 2 40 28 0 14.056 -0.240 0.000 3.756 -0.530 C1 C2 #10 C3 #11 H1 2 2 1 5 0 -10.794 -0.011 0.501 -0.410 -0.535 C1 C2 #10 C3 #11 H2 2 2 1 5 0 -128.893 -0.662 0.501 -0.410 -0.535 C1 C2 #10 C3 #11 H3 2 2 1 5 0 109.372 -0.692 0.501 -0.410 -0.535 C2 N3 #8 C4 #12 C5 2 40 1 1 0 169.499 0.018 0.000 0.000 0.250 C2 N3 #8 C4 #12 C8 2 40 1 1 0 50.182 0.016 0.000 0.000 0.250 C2 N3 #8 C4 #12 C9 2 40 1 1 0 -69.445 0.015 0.000 0.000 0.250 C3 C2 #10 N3 #8 C4 1 2 40 1 0 -11.299 0.142 0.000 3.700 0.000 C3 C2 #10 N3 #8 H16 1 2 40 28 0 -167.263 0.180 0.000 3.700 0.000 C4 C5 #13 C6 #14 H4 1 1 1 5 0 -179.408 0.000 0.639 -0.630 0.264 C4 C5 #13 C6 #14 H5 1 1 1 5 0 61.437 -0.013 0.639 -0.630 0.264 C4 C5 #13 C6 #14 H6 1 1 1 5 0 -60.284 0.003 0.639 -0.630 0.264 C4 C5 #13 C7 #15 H7 1 1 1 5 0 54.363 0.095 0.639 -0.630 0.264 C4 C5 #13 C7 #15 H8 1 1 1 5 0 174.195 0.001 0.639 -0.630 0.264 C4 C5 #13 C7 #15 H9 1 1 1 5 0 -66.572 -0.076 0.639 -0.630 0.264 C5 C4 #12 N3 #8 H16 1 1 40 28 0 -34.162 0.098 0.000 0.000 0.250 C5 C4 #12 C8 #16 H10 1 1 1 5 0 -75.140 -0.148 0.639 -0.630 0.264 C5 C4 #12 C8 #16 H11 1 1 1 5 0 46.014 0.249 0.639 -0.630 0.264 C5 C4 #12 C8 #16 H12 1 1 1 5 0 163.923 0.008 0.639 -0.630 0.264 C5 C4 #12 C9 #17 H13 1 1 1 5 0 177.988 0.000 0.639 -0.630 0.264 C5 C4 #12 C9 #17 H14 1 1 1 5 0 58.848 0.024 0.639 -0.630 0.264 C5 C4 #12 C9 #17 H15 1 1 1 5 0 -62.840 -0.032 0.639 -0.630 0.264 C6 C5 #13 C4 #12 C8 1 1 1 1 0 -68.591 0.677 0.103 0.681 0.332 C6 C5 #13 C4 #12 C9 1 1 1 1 0 51.451 0.516 0.103 0.681 0.332 C6 C5 #13 C7 #15 H7 1 1 1 5 0 -176.797 0.000 0.639 -0.630 0.264 C6 C5 #13 C7 #15 H8 1 1 1 5 0 -56.965 0.053 0.639 -0.630 0.264 C6 C5 #13 C7 #15 H9 1 1 1 5 0 62.268 -0.024 0.639 -0.630 0.264 C7 C5 #13 C4 #12 C8 1 1 1 1 0 57.261 0.563 0.103 0.681 0.332 C7 C5 #13 C4 #12 C9 1 1 1 1 0 177.303 0.003 0.103 0.681 0.332 C7 C5 #13 C6 #14 H4 1 1 1 5 0 52.923 0.120 0.639 -0.630 0.264 C7 C5 #13 C6 #14 H5 1 1 1 5 0 -66.233 -0.072 0.639 -0.630 0.264 C7 C5 #13 C6 #14 H6 1 1 1 5 0 172.046 0.002 0.639 -0.630 0.264 C8 C4 #12 N3 #8 H16 1 1 40 28 0 -153.478 0.102 0.000 0.000 0.250 C8 C4 #12 C9 #17 H13 1 1 1 5 0 -61.956 -0.020 0.639 -0.630 0.264 C8 C4 #12 C9 #17 H14 1 1 1 5 0 178.904 0.000 0.639 -0.630 0.264 C8 C4 #12 C9 #17 H15 1 1 1 5 0 57.216 0.049 0.639 -0.630 0.264 C9 C4 #12 N3 #8 H16 1 1 40 28 0 86.895 0.105 0.000 0.000 0.250 C9 C4 #12 C8 #16 H10 1 1 1 5 0 163.273 0.009 0.639 -0.630 0.264 C9 C4 #12 C8 #16 H11 1 1 1 5 0 -75.573 -0.150 0.639 -0.630 0.264 C9 C4 #12 C8 #16 H12 1 1 1 5 0 42.336 0.322 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 11.3111 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 80.440 33.329 80.027 -46.697 35.800 11.311 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 BR1 #1 3.539 0.069 0.776 -0.707 11.065 4.049 0.147 O3 #4 O1 #2 3.962 -0.061 0.024 -0.084 22.381 3.620 0.076 O3 #4 O2 #3 3.141 0.054 0.438 -0.384 28.136 3.620 0.076 O4 #5 O2 #3 3.231 -0.006 0.314 -0.320 27.368 3.620 0.076 N1 #6 BR1 #1 4.616 -0.127 0.047 -0.174 -13.679 4.193 0.163 N1 #6 O3 #4 2.979 0.708 1.447 -0.739 -35.730 3.850 0.070 N1 #6 O4 #5 3.213 0.178 0.632 -0.454 -33.164 3.850 0.070 N2 #7 O1 #2 3.499 -0.030 0.231 -0.261 -30.494 3.850 0.070 N2 #7 O2 #3 2.645 3.019 4.597 -1.578 -40.155 3.850 0.070 N3 #8 BR1 #1 3.141 2.104 3.994 -1.891 15.600 4.139 0.158 N3 #8 O1 #2 2.729 1.730 2.889 -1.160 54.004 3.767 0.072 N3 #8 O2 #3 4.135 -0.057 0.021 -0.078 35.856 3.767 0.072 N3 #8 O4 #5 4.346 -0.045 0.011 -0.056 34.135 3.767 0.072 N3 #8 N1 #6 2.964 1.154 2.093 -0.939 -60.007 3.962 0.072 N3 #8 N2 #7 3.763 -0.063 0.138 -0.201 -47.440 3.962 0.072 C1 #9 BR1 #1 4.992 -0.094 0.021 -0.115 -6.192 4.265 0.162 C2 #10 BR1 #1 4.432 -0.153 0.099 -0.251 0.651 4.265 0.162 C2 #10 O1 #2 2.827 1.805 2.932 -1.127 1.720 3.955 0.064 C2 #10 O2 #3 3.532 -0.006 0.263 -0.269 1.381 3.955 0.064 C2 #10 O3 #4 3.244 0.241 0.707 -0.467 1.502 3.955 0.064 C2 #10 O4 #5 3.038 0.725 1.437 -0.712 1.602 3.955 0.064 C3 #11 O1 #2 4.326 -0.046 0.012 -0.058 -5.453 3.795 0.069 C3 #11 O3 #4 3.542 -0.052 0.164 -0.216 -6.643 3.795 0.069 C3 #11 O4 #5 3.137 0.218 0.694 -0.476 -7.488 3.795 0.069 C3 #11 N1 #6 3.846 -0.067 0.109 -0.176 7.382 3.984 0.070 C3 #11 N2 #7 2.861 1.853 3.040 -1.186 9.879 3.984 0.070 C4 #12 O1 #2 4.006 -0.063 0.034 -0.097 -15.712 3.795 0.069 C4 #12 N1 #6 4.424 -0.052 0.018 -0.070 22.889 3.984 0.070 C4 #12 C1 #9 3.889 -0.060 0.120 -0.181 9.540 4.075 0.067 C4 #12 C3 #11 3.171 0.358 0.911 -0.553 3.944 3.938 0.068 C5 #13 O1 #2 4.317 -0.046 0.013 -0.059 -9.095 3.795 0.069 C5 #13 C2 #10 3.902 -0.061 0.115 -0.177 -0.554 4.075 0.067 C6 #14 N3 #8 3.897 -0.070 0.074 -0.144 0.000 3.914 0.070 C7 #15 N3 #8 3.047 0.646 1.355 -0.709 0.000 3.914 0.070 C7 #15 C2 #10 4.297 -0.060 0.034 -0.094 0.000 4.075 0.067 C8 #16 BR1 #1 4.349 -0.145 0.087 -0.232 0.000 4.157 0.156 C8 #16 C1 #9 4.549 -0.049 0.016 -0.065 0.000 4.075 0.067 C8 #16 C2 #10 3.227 0.470 1.075 -0.605 0.000 4.075 0.067 C8 #16 C3 #11 3.094 0.544 1.192 -0.649 0.000 3.938 0.068 C8 #16 C6 #14 3.183 0.335 0.875 -0.540 0.000 3.938 0.068 C8 #16 C7 #15 3.028 0.750 1.494 -0.744 0.000 3.938 0.068 C9 #17 BR1 #1 3.389 0.654 1.827 -1.173 0.000 4.157 0.156 C9 #17 C1 #9 4.465 -0.053 0.020 -0.073 0.000 4.075 0.067 C9 #17 C2 #10 3.311 0.298 0.810 -0.512 0.000 4.075 0.067 C9 #17 C3 #11 3.558 -0.022 0.240 -0.263 0.000 3.938 0.068 C9 #17 C6 #14 3.066 0.623 1.310 -0.687 0.000 3.938 0.068 C9 #17 C7 #15 3.971 -0.067 0.061 -0.128 0.000 3.938 0.068 H1 #18 O3 #4 2.940 0.018 0.185 -0.167 0.000 3.368 0.034 H1 #18 O4 #5 2.625 0.312 0.659 -0.347 0.000 3.368 0.034 H1 #18 N2 #7 2.444 1.622 2.380 -0.758 0.000 3.667 0.028 H1 #18 N3 #8 3.451 -0.029 0.045 -0.073 0.000 3.563 0.030 H1 #18 C1 #9 2.648 0.894 1.393 -0.500 0.000 3.793 0.025 H2 #19 N2 #7 3.704 -0.028 0.024 -0.052 0.000 3.667 0.028 H2 #19 N3 #8 2.758 0.298 0.610 -0.312 0.000 3.563 0.030 H2 #19 C1 #9 3.257 0.027 0.160 -0.133 0.000 3.793 0.025 H2 #19 C4 #12 2.992 0.078 0.265 -0.187 0.000 3.599 0.028 H2 #19 C8 #16 2.920 0.130 0.348 -0.218 0.000 3.599 0.028 H2 #19 C9 #17 2.938 0.115 0.324 -0.210 0.000 3.599 0.028 H3 #20 O4 #5 3.395 -0.034 0.031 -0.065 0.000 3.368 0.034 H3 #20 N2 #7 3.481 -0.024 0.054 -0.078 0.000 3.667 0.028 H3 #20 N3 #8 2.862 0.165 0.411 -0.246 0.000 3.563 0.030 H3 #20 C1 #9 3.134 0.079 0.248 -0.170 0.000 3.793 0.025 H3 #20 C4 #12 3.319 -0.018 0.078 -0.095 0.000 3.599 0.028 H3 #20 C8 #16 2.771 0.305 0.611 -0.306 0.000 3.599 0.028 H4 #21 BR1 #1 2.966 0.710 1.356 -0.647 0.000 3.900 0.055 H4 #21 C4 #12 3.595 -0.028 0.029 -0.057 0.000 3.599 0.028 H4 #21 C7 #15 2.706 0.423 0.779 -0.356 0.000 3.599 0.028 H5 #22 BR1 #1 3.849 -0.055 0.065 -0.119 0.000 3.900 0.055 H5 #22 C4 #12 2.930 0.121 0.335 -0.214 0.000 3.599 0.028 H5 #22 C7 #15 2.823 0.230 0.502 -0.271 0.000 3.599 0.028 H5 #22 C8 #16 2.901 0.146 0.373 -0.228 0.000 3.599 0.028 H5 #22 C9 #17 3.415 -0.025 0.054 -0.079 0.000 3.599 0.028 H6 #23 BR1 #1 2.988 0.639 1.255 -0.616 0.000 3.900 0.055 H6 #23 C4 #12 2.927 0.124 0.338 -0.215 0.000 3.599 0.028 H6 #23 C7 #15 3.480 -0.027 0.043 -0.070 0.000 3.599 0.028 H6 #23 C8 #16 3.632 -0.028 0.025 -0.053 0.000 3.599 0.028 H6 #23 C9 #17 2.762 0.319 0.632 -0.312 0.000 3.599 0.028 H7 #24 BR1 #1 3.040 0.496 1.048 -0.552 0.000 3.900 0.055 H7 #24 N3 #8 2.699 0.405 0.763 -0.359 0.000 3.563 0.030 H7 #24 C2 #10 3.763 -0.025 0.027 -0.052 0.000 3.793 0.025 H7 #24 C4 #12 2.839 0.211 0.473 -0.262 0.000 3.599 0.028 H7 #24 C6 #14 3.481 -0.027 0.043 -0.070 0.000 3.599 0.028 H7 #24 C8 #16 3.327 -0.018 0.075 -0.094 0.000 3.599 0.028 H8 #25 BR1 #1 2.936 0.812 1.500 -0.689 0.000 3.900 0.055 H8 #25 C4 #12 3.574 -0.028 0.031 -0.059 0.000 3.599 0.028 H8 #25 C6 #14 2.743 0.351 0.677 -0.326 0.000 3.599 0.028 H8 #25 H4 #21 2.480 0.054 0.194 -0.139 0.000 2.970 0.022 H9 #26 BR1 #1 3.849 -0.055 0.065 -0.119 0.000 3.900 0.055 H9 #26 N3 #8 3.535 -0.030 0.033 -0.063 0.000 3.563 0.030 H9 #26 C4 #12 2.926 0.125 0.340 -0.215 0.000 3.599 0.028 H9 #26 C6 #14 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H9 #26 C8 #16 2.747 0.345 0.668 -0.323 0.000 3.599 0.028 H9 #26 H4 #21 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022 H9 #26 H5 #22 2.655 -0.003 0.087 -0.090 0.000 2.970 0.022 H10 #27 N3 #8 2.659 0.495 0.890 -0.395 0.000 3.563 0.030 H10 #27 C2 #10 3.230 0.036 0.176 -0.140 0.000 3.793 0.025 H10 #27 C3 #11 3.157 0.010 0.142 -0.132 0.000 3.599 0.028 H10 #27 C5 #13 2.936 0.116 0.327 -0.211 0.000 3.599 0.028 H10 #27 C6 #14 3.761 -0.026 0.016 -0.042 0.000 3.599 0.028 H10 #27 C7 #15 2.836 0.215 0.479 -0.264 0.000 3.599 0.028 H10 #27 C9 #17 3.465 -0.027 0.045 -0.072 0.000 3.599 0.028 H10 #27 H3 #20 2.547 0.025 0.142 -0.117 0.000 2.970 0.022 H10 #27 H7 #24 2.915 -0.021 0.027 -0.049 0.000 2.970 0.022 H10 #27 H9 #26 2.365 0.139 0.328 -0.189 0.000 2.970 0.022 H11 #28 N3 #8 3.443 -0.028 0.046 -0.074 0.000 3.563 0.030 H11 #28 C5 #13 2.701 0.433 0.793 -0.360 0.000 3.599 0.028 H11 #28 C6 #14 2.770 0.307 0.613 -0.307 0.000 3.599 0.028 H11 #28 C7 #15 3.176 0.006 0.132 -0.127 0.000 3.599 0.028 H11 #28 C9 #17 2.905 0.143 0.368 -0.226 0.000 3.599 0.028 H11 #28 H5 #22 2.158 0.498 0.838 -0.340 0.000 2.970 0.022 H11 #28 H9 #26 2.699 -0.009 0.071 -0.081 0.000 2.970 0.022 H12 #29 N3 #8 2.920 0.113 0.330 -0.217 0.000 3.563 0.030 H12 #29 C2 #10 3.232 0.036 0.175 -0.139 0.000 3.793 0.025 H12 #29 C3 #11 2.606 0.675 1.128 -0.452 0.000 3.599 0.028 H12 #29 C5 #13 3.520 -0.028 0.037 -0.065 0.000 3.599 0.028 H12 #29 C9 #17 2.648 0.559 0.968 -0.409 0.000 3.599 0.028 H12 #29 H2 #19 2.213 0.365 0.654 -0.289 0.000 2.970 0.022 H12 #29 H3 #20 2.300 0.215 0.441 -0.226 0.000 2.970 0.022 H13 #30 BR1 #1 4.333 -0.041 0.014 -0.055 0.000 3.900 0.055 H13 #30 N3 #8 2.727 0.351 0.687 -0.336 0.000 3.563 0.030 H13 #30 C2 #10 3.094 0.102 0.287 -0.185 0.000 3.793 0.025 H13 #30 C3 #11 2.974 0.089 0.283 -0.194 0.000 3.599 0.028 H13 #30 C5 #13 3.564 -0.028 0.032 -0.060 0.000 3.599 0.028 H13 #30 C8 #16 2.789 0.278 0.571 -0.294 0.000 3.599 0.028 H13 #30 H2 #19 2.139 0.556 0.916 -0.361 0.000 2.970 0.022 H13 #30 H12 #29 2.487 0.050 0.187 -0.137 0.000 2.970 0.022 H14 #31 BR1 #1 2.922 0.866 1.576 -0.711 0.000 3.900 0.055 H14 #31 N3 #8 2.742 0.325 0.650 -0.325 0.000 3.563 0.030 H14 #31 C2 #10 3.606 -0.022 0.047 -0.068 0.000 3.793 0.025 H14 #31 C5 #13 2.853 0.195 0.448 -0.254 0.000 3.599 0.028 H14 #31 C6 #14 3.354 -0.021 0.068 -0.089 0.000 3.599 0.028 H14 #31 C8 #16 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H14 #31 H6 #23 2.881 -0.021 0.032 -0.053 0.000 2.970 0.022 H15 #32 BR1 #1 3.865 -0.055 0.061 -0.116 0.000 3.900 0.055 H15 #32 N3 #8 3.430 -0.028 0.048 -0.076 0.000 3.563 0.030 H15 #32 C5 #13 2.876 0.170 0.410 -0.240 0.000 3.599 0.028 H15 #32 C6 #14 2.763 0.317 0.628 -0.311 0.000 3.599 0.028 H15 #32 C8 #16 2.746 0.346 0.670 -0.324 0.000 3.599 0.028 H15 #32 H5 #22 2.933 -0.022 0.025 -0.047 0.000 2.970 0.022 H15 #32 H6 #23 2.244 0.304 0.569 -0.265 0.000 2.970 0.022 H15 #32 H11 #28 2.718 -0.011 0.065 -0.077 0.000 2.970 0.022 H15 #32 H12 #29 2.872 -0.021 0.033 -0.054 0.000 2.970 0.022 H16 #33 BR1 #1 2.454 0.006 0.170 -0.164 -12.203 2.778 0.036 H16 #33 O1 #2 1.946 0.166 0.352 -0.186 -34.596 2.494 0.019 H16 #33 N1 #6 2.558 0.363 0.728 -0.365 42.550 3.321 0.034 H16 #33 C1 #9 2.585 0.411 0.782 -0.371 15.453 3.403 0.031 H16 #33 C3 #11 3.395 -0.031 0.021 -0.052 3.996 3.276 0.033 H16 #33 C5 #13 2.506 0.393 0.768 -0.375 8.963 3.276 0.033 H16 #33 C7 #15 3.027 -0.022 0.089 -0.111 0.000 3.276 0.033 H16 #33 C8 #16 3.355 -0.032 0.024 -0.057 0.000 3.276 0.033 H16 #33 C9 #17 2.895 0.005 0.153 -0.148 0.000 3.276 0.033 H16 #33 H7 #24 2.585 -0.014 0.056 -0.070 0.000 2.792 0.021 H16 #33 H14 #31 2.797 -0.021 0.021 -0.042 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-METHYL-4-AMINO-5-ETHOXYMETHYLPYRIMIDINE MONOHYDROGEN BROM 981051421 New Structure Name/Conformational Index: VAYKUB RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N4 #1 NPD+ C9 #2 CB N5 #3 NPYD C10 #4 CB C11 #5 CB C12 #6 CB C13 #7 CR N6 #8 NC=C C14 #9 CR O2 #10 OR C15 #11 CR C16 #12 CR H14 #13 HPD+ H15 #14 HNCC H16 #15 HNCC H17 #16 HC H18 #17 HC H19 #18 HC H20 #19 HC H21 #20 HC H22 #21 HC H23 #22 HC H24 #23 HC H25 #24 HC H26 #25 HC H27 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N4 #1 58 C9 #2 37 N5 #3 38 C10 #4 37 C11 #5 37 C12 #6 37 C13 #7 1 N6 #8 40 C14 #9 1 O2 #10 6 C15 #11 1 C16 #12 1 H14 #13 36 H15 #14 28 H16 #15 28 H17 #16 5 H18 #17 5 H19 #18 5 H20 #19 5 H21 #20 5 H22 #21 5 H23 #22 5 H24 #23 5 H25 #24 5 H26 #25 5 H27 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N4 #1 1.000 C9 #2 0.000 N5 #3 0.000 C10 #4 0.000 C11 #5 0.000 C12 #6 0.000 C13 #7 0.000 N6 #8 0.000 C14 #9 0.000 O2 #10 0.000 C15 #11 0.000 C16 #12 0.000 H14 #13 0.000 H15 #14 0.000 H16 #15 0.000 H17 #16 0.000 H18 #17 0.000 H19 #18 0.000 H20 #19 0.000 H21 #20 0.000 H22 #21 0.000 H23 #22 0.000 H24 #23 0.000 H25 #24 0.000 H26 #25 0.000 H27 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N4 #1 -0.179 C9 #2 0.527 N5 #3 -0.620 C10 #4 0.410 C11 #5 -0.143 C12 #6 0.211 C13 #7 0.143 N6 #8 -0.900 C14 #9 0.423 O2 #10 -0.560 C15 #11 0.280 C16 #12 0.000 H14 #13 0.457 H15 #14 0.400 H16 #15 0.400 H17 #16 0.150 H18 #17 0.000 H19 #18 0.000 H20 #19 0.000 H21 #20 0.000 H22 #21 0.000 H23 #22 0.000 H24 #23 0.000 H25 #24 0.000 H26 #25 0.000 H27 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -45.36226 Bond Stretching 0.87347 Angle Bending 4.36006 Out-of-Plane Bending 0.66930 Stretch-Bend 0.31610 Bond Torsion Rotatable Bonds 5.08324 Ring Bonds 0.07690 Total Torsion 5.16014 Nonbonded vdW Repulsion 40.58256 vdW Attraction -20.26966 Net vdW 20.31289 Electrostatic -77.05422 RMS gradient = 3.15E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N4 #1 C9 #2 58 37 0 1.338 1.326 0.012 0.079 7.432 N4 #1 C12 #6 58 37 0 1.338 1.326 0.012 0.077 7.432 N4 #1 H14 #13 58 36 0 1.018 1.019 -0.001 0.001 6.610 C9 #2 N5 #3 37 38 0 1.351 1.333 0.018 0.128 5.737 C9 #2 C13 #7 37 1 0 1.495 1.486 0.009 0.027 4.957 N5 #3 C10 #4 38 37 0 1.342 1.333 0.009 0.034 5.737 C10 #4 C11 #5 37 37 0 1.389 1.374 0.015 0.090 5.573 C10 #4 N6 #8 37 40 0 1.385 1.398 -0.013 0.078 6.168 C11 #5 C12 #6 37 37 0 1.392 1.374 0.018 0.123 5.573 C11 #5 C14 #9 37 1 0 1.504 1.486 0.018 0.106 4.957 C12 #6 H17 #16 37 5 0 1.086 1.084 0.002 0.001 5.306 C13 #7 H18 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #7 H19 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C13 #7 H20 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 N6 #8 H15 #14 40 28 0 1.015 1.018 -0.003 0.004 6.576 N6 #8 H16 #15 40 28 0 1.020 1.018 0.002 0.001 6.576 C14 #9 O2 #10 1 6 0 1.428 1.418 0.010 0.039 5.047 C14 #9 H21 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C14 #9 H22 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 O2 #10 C15 #11 6 1 0 1.430 1.418 0.012 0.055 5.047 C15 #11 C16 #12 1 1 0 1.515 1.508 0.007 0.017 4.258 C15 #11 H23 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C15 #11 H24 #23 1 5 0 1.096 1.093 0.003 0.002 4.766 C16 #12 H25 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C16 #12 H26 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C16 #12 H27 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.8735 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C9 N4 #1 C12 37 58 37 0 119.959 122.710 -2.751 0.168 0.996 C9 N4 #1 H14 37 58 36 0 119.808 118.713 1.095 0.017 0.650 C12 N4 #1 H14 37 58 36 0 120.231 118.713 1.518 0.032 0.650 N4 C9 #2 N5 58 37 38 0 122.921 128.362 -5.441 0.659 0.979 N4 C9 #2 C13 58 37 1 0 118.300 116.528 1.772 0.070 1.027 N5 C9 #2 C13 38 37 1 0 118.770 118.432 0.338 0.002 0.992 C9 N5 #3 C10 37 38 37 0 117.362 115.406 1.956 0.090 1.085 N5 C10 #4 C11 38 37 37 0 122.584 126.139 -3.555 0.169 0.596 N5 C10 #4 N6 38 37 40 0 115.339 123.755 -8.416 1.683 1.024 C11 C10 #4 N6 37 37 40 0 122.006 121.633 0.373 0.003 1.045 C10 C11 #5 C12 37 37 37 0 116.753 119.977 -3.224 0.156 0.669 C10 C11 #5 C14 37 37 1 0 121.839 120.419 1.420 0.035 0.803 C12 C11 #5 C14 37 37 1 0 121.353 120.419 0.934 0.015 0.803 N4 C12 #6 C11 58 37 37 0 120.418 120.052 0.366 0.003 1.014 N4 C12 #6 H17 58 37 5 0 116.024 113.316 2.708 0.110 0.699 C11 C12 #6 H17 37 37 5 0 123.556 120.571 2.985 0.108 0.563 C9 C13 #7 H18 37 1 5 0 109.779 109.491 0.288 0.001 0.627 C9 C13 #7 H19 37 1 5 0 110.965 109.491 1.474 0.030 0.627 C9 C13 #7 H20 37 1 5 0 110.059 109.491 0.568 0.004 0.627 H18 C13 #7 H19 5 1 5 0 108.634 108.836 -0.202 0.000 0.516 H18 C13 #7 H20 5 1 5 0 108.951 108.836 0.115 0.000 0.516 H19 C13 #7 H20 5 1 5 0 108.406 108.836 -0.430 0.002 0.516 C10 N6 #8 H15 37 40 28 0 114.782 110.288 4.494 0.284 0.662 C10 N6 #8 H16 37 40 28 0 109.573 110.288 -0.715 0.007 0.662 H15 N6 #8 H16 28 40 28 0 110.343 109.160 1.183 0.017 0.560 C11 C14 #9 O2 37 1 6 0 109.280 107.978 1.302 0.032 0.878 C11 C14 #9 H21 37 1 5 0 109.853 109.491 0.362 0.002 0.627 C11 C14 #9 H22 37 1 5 0 109.410 109.491 -0.081 0.000 0.627 O2 C14 #9 H21 6 1 5 0 108.755 108.577 0.178 0.001 0.781 O2 C14 #9 H22 6 1 5 0 109.393 108.577 0.816 0.011 0.781 H21 C14 #9 H22 5 1 5 0 110.131 108.836 1.295 0.019 0.516 C14 O2 #10 C15 1 6 1 0 111.487 106.926 4.561 0.528 1.197 O2 C15 #11 C16 6 1 1 0 108.315 108.133 0.182 0.001 0.992 O2 C15 #11 H23 6 1 5 0 109.671 108.577 1.094 0.020 0.781 O2 C15 #11 H24 6 1 5 0 109.665 108.577 1.088 0.020 0.781 C16 C15 #11 H23 1 1 5 0 109.955 110.549 -0.594 0.005 0.636 C16 C15 #11 H24 1 1 5 0 109.944 110.549 -0.605 0.005 0.636 H23 C15 #11 H24 5 1 5 0 109.276 108.836 0.440 0.002 0.516 C15 C16 #12 H25 1 1 5 0 110.915 110.549 0.366 0.002 0.636 C15 C16 #12 H26 1 1 5 0 110.606 110.549 0.057 0.000 0.636 C15 C16 #12 H27 1 1 5 0 110.608 110.549 0.059 0.000 0.636 H25 C16 #12 H26 5 1 5 0 108.847 108.836 0.011 0.000 0.516 H25 C16 #12 H27 5 1 5 0 108.853 108.836 0.017 0.000 0.516 H26 C16 #12 H27 5 1 5 0 106.901 108.836 -1.935 0.043 0.516 TOTAL ANGLE STRAIN ENERGY = 4.3601 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C9 N4 #1 C12 37 58 37 0 119.959 -2.751 0.012 -0.025 0.300 C12 N4 #1 C9 37 58 37 0 119.959 -2.751 0.012 -0.025 0.300 C9 N4 #1 H14 37 58 36 0 119.808 1.095 0.012 0.010 0.300 H14 N4 #1 C9 36 58 37 0 119.808 1.095 -0.001 0.000 0.100 C12 N4 #1 H14 37 58 36 0 120.231 1.518 0.012 0.014 0.300 H14 N4 #1 C12 36 58 37 0 120.231 1.518 -0.001 0.000 0.100 N4 C9 #2 N5 58 37 38 0 122.921 -5.441 0.012 -0.050 0.300 N5 C9 #2 N4 38 37 58 0 122.921 -5.441 0.018 -0.073 0.300 N4 C9 #2 C13 58 37 1 0 118.300 1.772 0.012 0.016 0.300 C13 C9 #2 N4 1 37 58 0 118.300 1.772 0.009 0.012 0.300 N5 C9 #2 C13 38 37 1 0 118.770 0.338 0.018 0.005 0.300 C13 C9 #2 N5 1 37 38 0 118.770 0.338 0.009 0.002 0.300 C9 N5 #3 C10 37 38 37 0 117.362 1.956 0.018 -0.030 -0.342 C10 N5 #3 C9 37 38 37 0 117.362 1.956 0.009 -0.015 -0.342 N5 C10 #4 C11 38 37 37 0 122.584 -3.555 0.009 0.038 -0.466 C11 C10 #4 N5 37 37 38 0 122.584 -3.555 0.015 0.058 -0.424 N5 C10 #4 N6 38 37 40 0 115.339 -8.416 0.009 -0.058 0.300 N6 C10 #4 N5 40 37 38 0 115.339 -8.416 -0.013 0.083 0.300 C11 C10 #4 N6 37 37 40 0 122.006 0.373 0.015 0.006 0.429 N6 C10 #4 C11 40 37 37 0 122.006 0.373 -0.013 -0.011 0.901 C10 C11 #5 C12 37 37 37 0 116.753 -3.224 0.015 0.051 -0.411 C12 C11 #5 C10 37 37 37 0 116.753 -3.224 0.018 0.059 -0.411 C10 C11 #5 C14 37 37 1 0 121.839 1.420 0.015 0.017 0.311 C14 C11 #5 C10 1 37 37 0 121.839 1.420 0.018 0.030 0.485 C12 C11 #5 C14 37 37 1 0 121.353 0.934 0.018 0.013 0.311 C14 C11 #5 C12 1 37 37 0 121.353 0.934 0.018 0.020 0.485 N4 C12 #6 C11 58 37 37 0 120.418 0.366 0.012 0.003 0.300 C11 C12 #6 N4 37 37 58 0 120.418 0.366 0.018 0.005 0.300 N4 C12 #6 H17 58 37 5 0 116.024 2.708 0.012 0.025 0.300 H17 C12 #6 N4 5 37 58 0 116.024 2.708 0.002 0.001 0.100 C11 C12 #6 H17 37 37 5 0 123.556 2.985 0.018 0.033 0.250 H17 C12 #6 C11 5 37 37 0 123.556 2.985 0.002 0.003 0.279 C9 C13 #7 H18 37 1 5 0 109.779 0.288 0.009 0.002 0.287 H18 C13 #7 C9 5 1 37 0 109.779 0.288 0.001 0.000 0.074 C9 C13 #7 H19 37 1 5 0 110.965 1.474 0.009 0.009 0.287 H19 C13 #7 C9 5 1 37 0 110.965 1.474 0.001 0.000 0.074 C9 C13 #7 H20 37 1 5 0 110.059 0.568 0.009 0.004 0.287 H20 C13 #7 C9 5 1 37 0 110.059 0.568 0.001 0.000 0.074 H18 C13 #7 H19 5 1 5 0 108.634 -0.202 0.001 0.000 0.115 H19 C13 #7 H18 5 1 5 0 108.634 -0.202 0.001 0.000 0.115 H18 C13 #7 H20 5 1 5 0 108.951 0.115 0.001 0.000 0.115 H20 C13 #7 H18 5 1 5 0 108.951 0.115 0.001 0.000 0.115 H19 C13 #7 H20 5 1 5 0 108.406 -0.430 0.001 0.000 0.115 H20 C13 #7 H19 5 1 5 0 108.406 -0.430 0.001 0.000 0.115 C10 N6 #8 H15 37 40 28 0 114.782 4.494 -0.013 -0.063 0.423 H15 N6 #8 C10 28 40 37 0 114.782 4.494 -0.003 -0.006 0.186 C10 N6 #8 H16 37 40 28 0 109.573 -0.715 -0.013 0.010 0.423 H16 N6 #8 C10 28 40 37 0 109.573 -0.715 0.002 -0.001 0.186 H15 N6 #8 H16 28 40 28 0 110.343 1.183 -0.003 -0.001 0.094 H16 N6 #8 H15 28 40 28 0 110.343 1.183 0.002 0.000 0.094 C11 C14 #9 O2 37 1 6 0 109.280 1.302 0.018 0.009 0.160 O2 C14 #9 C11 6 1 37 0 109.280 1.302 0.010 0.011 0.310 C11 C14 #9 H21 37 1 5 0 109.853 0.362 0.018 0.005 0.287 H21 C14 #9 C11 5 1 37 0 109.853 0.362 0.003 0.000 0.074 C11 C14 #9 H22 37 1 5 0 109.410 -0.081 0.018 -0.001 0.287 H22 C14 #9 C11 5 1 37 0 109.410 -0.081 0.003 0.000 0.074 O2 C14 #9 H21 6 1 5 0 108.755 0.178 0.010 0.002 0.436 H21 C14 #9 O2 5 1 6 0 108.755 0.178 0.003 0.000 0.013 O2 C14 #9 H22 6 1 5 0 109.393 0.816 0.010 0.009 0.436 H22 C14 #9 O2 5 1 6 0 109.393 0.816 0.003 0.000 0.013 H21 C14 #9 H22 5 1 5 0 110.131 1.295 0.003 0.001 0.115 H22 C14 #9 H21 5 1 5 0 110.131 1.295 0.003 0.001 0.115 C14 O2 #10 C15 1 6 1 0 111.487 4.561 0.010 0.037 0.309 C15 O2 #10 C14 1 6 1 0 111.487 4.561 0.012 0.044 0.309 O2 C15 #11 C16 6 1 1 0 108.315 0.182 0.012 0.002 0.417 C16 C15 #11 O2 1 1 6 0 108.315 0.182 0.007 0.001 0.173 O2 C15 #11 H23 6 1 5 0 109.671 1.094 0.012 0.015 0.436 H23 C15 #11 O2 5 1 6 0 109.671 1.094 0.002 0.000 0.013 O2 C15 #11 H24 6 1 5 0 109.665 1.088 0.012 0.015 0.436 H24 C15 #11 O2 5 1 6 0 109.665 1.088 0.003 0.000 0.013 C16 C15 #11 H23 1 1 5 0 109.955 -0.594 0.007 -0.003 0.227 H23 C15 #11 C16 5 1 1 0 109.955 -0.594 0.002 0.000 0.070 C16 C15 #11 H24 1 1 5 0 109.944 -0.605 0.007 -0.003 0.227 H24 C15 #11 C16 5 1 1 0 109.944 -0.605 0.003 0.000 0.070 H23 C15 #11 H24 5 1 5 0 109.276 0.440 0.002 0.000 0.115 H24 C15 #11 H23 5 1 5 0 109.276 0.440 0.003 0.000 0.115 C15 C16 #12 H25 1 1 5 0 110.915 0.366 0.007 0.002 0.227 H25 C16 #12 C15 5 1 1 0 110.915 0.366 0.001 0.000 0.070 C15 C16 #12 H26 1 1 5 0 110.606 0.057 0.007 0.000 0.227 H26 C16 #12 C15 5 1 1 0 110.606 0.057 0.002 0.000 0.070 C15 C16 #12 H27 1 1 5 0 110.608 0.059 0.007 0.000 0.227 H27 C16 #12 C15 5 1 1 0 110.608 0.059 0.002 0.000 0.070 H25 C16 #12 H26 5 1 5 0 108.847 0.011 0.001 0.000 0.115 H26 C16 #12 H25 5 1 5 0 108.847 0.011 0.002 0.000 0.115 H25 C16 #12 H27 5 1 5 0 108.853 0.017 0.001 0.000 0.115 H27 C16 #12 H25 5 1 5 0 108.853 0.017 0.002 0.000 0.115 H26 C16 #12 H27 5 1 5 0 106.901 -1.935 0.002 -0.001 0.115 H27 C16 #12 H26 5 1 5 0 106.901 -1.935 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3161 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C9 N4 C12 H14 #13 37 58 37 36 -0.464 0.000 0.025 C9 N4 H14 C12 #6 37 58 36 37 0.463 0.000 0.025 C12 N4 H14 C9 #2 37 58 36 37 -0.465 0.000 0.025 N4 C9 N5 C13 #7 58 37 38 1 0.951 0.001 0.035 N4 C9 C13 N5 #3 58 37 1 38 -0.906 0.001 0.035 N5 C9 C13 N4 #1 38 37 1 58 0.910 0.001 0.035 N5 C10 C11 N6 #8 38 37 37 40 2.719 0.006 0.035 N5 C10 N6 C11 #5 38 37 40 37 -2.534 0.005 0.035 C11 C10 N6 N5 #3 37 37 40 38 2.701 0.006 0.035 C10 C11 C12 C14 #9 37 37 37 1 2.270 0.005 0.040 C10 C11 C14 C12 #6 37 37 1 37 -2.386 0.005 0.040 C12 C11 C14 C10 #4 37 37 1 37 2.374 0.005 0.040 N4 C12 C11 H17 #16 58 37 37 5 -0.512 0.000 0.035 N4 C12 H17 C11 #5 58 37 5 37 0.491 0.000 0.035 C11 C12 H17 N4 #1 37 37 5 58 -0.530 0.000 0.035 C10 N6 H15 H16 #15 37 40 28 28 -50.698 0.225 0.004 C10 N6 H16 H15 #14 37 40 28 28 48.214 0.204 0.004 H15 N6 H16 C10 #4 28 40 28 37 -48.529 0.207 0.004 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.6693 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N4 C9 #2 N5 #3 C10 58 37 38 37 0 0.605 0.001 0.000 7.000 0.000 N4 C9 #2 C13 #7 H18 58 37 1 5 0 67.754 0.008 0.000 0.000 0.200 N4 C9 #2 C13 #7 H19 58 37 1 5 0 -172.153 0.008 0.000 0.000 0.200 N4 C9 #2 C13 #7 H20 58 37 1 5 0 -52.161 0.008 0.000 0.000 0.200 N4 C12 #6 C11 #5 C10 58 37 37 37 0 0.238 0.000 0.000 7.000 0.000 N4 C12 #6 C11 #5 C14 58 37 37 1 0 177.580 0.012 0.000 7.000 0.000 C9 N4 #1 C12 #6 C11 37 58 37 37 0 -0.263 0.000 0.000 6.000 0.000 C9 N4 #1 C12 #6 H17 37 58 37 5 0 179.168 0.001 0.000 6.000 0.000 C9 N5 #3 C10 #4 C11 37 38 37 37 0 -0.620 0.001 0.000 7.000 0.000 C9 N5 #3 C10 #4 N6 37 38 37 40 0 -177.612 0.012 0.000 7.000 0.000 N5 C9 #2 N4 #1 C12 38 37 58 37 0 -0.171 0.000 0.000 6.000 0.000 N5 C9 #2 N4 #1 H14 38 37 58 36 0 179.294 0.001 0.000 6.000 0.000 N5 C9 #2 C13 #7 H18 38 37 1 5 0 -111.212 0.190 0.000 0.000 0.200 N5 C9 #2 C13 #7 H19 38 37 1 5 0 8.881 0.189 0.000 0.000 0.200 N5 C9 #2 C13 #7 H20 38 37 1 5 0 128.873 0.189 0.000 0.000 0.200 N5 C10 #4 C11 #5 C12 38 37 37 37 0 0.216 0.000 0.000 7.000 0.000 N5 C10 #4 C11 #5 C14 38 37 37 1 0 -177.112 0.018 0.000 7.000 0.000 N5 C10 #4 N6 #8 H15 38 37 40 28 0 -127.380 2.526 0.000 4.000 0.000 N5 C10 #4 N6 #8 H16 38 37 40 28 0 -2.592 0.008 0.000 4.000 0.000 C10 N5 #3 C9 #2 C13 37 38 37 1 0 179.520 0.000 0.000 7.000 0.000 C10 C11 #5 C12 #6 H17 37 37 37 5 0 -179.148 0.002 0.000 7.000 0.000 C10 C11 #5 C14 #9 O2 37 37 1 6 0 -173.018 0.005 0.000 0.000 0.150 C10 C11 #5 C14 #9 H21 37 37 1 5 0 -53.778 -0.263 0.000 -0.420 0.391 C10 C11 #5 C14 #9 H22 37 37 1 5 0 67.232 -0.343 0.000 -0.420 0.391 C11 C10 #4 N6 #8 H15 37 37 40 28 0 55.610 2.393 0.715 2.628 3.355 C11 C10 #4 N6 #8 H16 37 37 40 28 0 -179.603 0.000 0.715 2.628 3.355 C11 C12 #6 N4 #1 H14 37 37 58 36 0 -179.726 0.000 0.000 6.000 0.000 C11 C14 #9 O2 #10 C15 37 1 6 1 0 -179.408 0.000 0.000 0.000 0.200 C12 N4 #1 C9 #2 C13 37 58 37 1 0 -179.092 0.002 0.000 6.000 0.000 C12 C11 #5 C10 #4 N6 37 37 37 40 0 177.010 0.019 0.000 7.000 0.000 C12 C11 #5 C14 #9 O2 37 37 1 6 0 9.777 0.140 0.000 0.000 0.150 C12 C11 #5 C14 #9 H21 37 37 1 5 0 129.016 0.116 0.000 -0.420 0.391 C12 C11 #5 C14 #9 H22 37 37 1 5 0 -109.974 -0.006 0.000 -0.420 0.391 C13 C9 #2 N4 #1 H14 1 37 58 36 0 0.374 0.000 0.000 6.000 0.000 N6 C10 #4 C11 #5 C14 40 37 37 1 0 -0.318 0.000 0.000 7.000 0.000 C14 C11 #5 C12 #6 H17 1 37 37 5 0 -1.806 0.007 0.000 7.000 0.000 C14 O2 #10 C15 #11 C16 1 6 1 1 0 179.980 0.000 -0.681 0.755 0.755 C14 O2 #10 C15 #11 H23 1 6 1 5 0 -60.014 0.668 0.571 0.319 0.570 C14 O2 #10 C15 #11 H24 1 6 1 5 0 59.990 0.667 0.571 0.319 0.570 O2 C15 #11 C16 #12 H25 6 1 1 5 0 -179.991 0.000 -0.654 1.072 0.279 O2 C15 #11 C16 #12 H26 6 1 1 5 0 59.135 0.295 -0.654 1.072 0.279 O2 C15 #11 C16 #12 H27 6 1 1 5 0 -59.107 0.295 -0.654 1.072 0.279 C15 O2 #10 C14 #9 H21 1 6 1 5 0 60.675 0.668 0.571 0.319 0.570 C15 O2 #10 C14 #9 H22 1 6 1 5 0 -59.647 0.667 0.571 0.319 0.570 H14 N4 #1 C12 #6 H17 36 58 37 5 0 -0.295 0.000 0.000 6.000 0.000 H23 C15 #11 C16 #12 H25 5 1 1 5 0 60.181 -0.831 0.284 -1.386 0.314 H23 C15 #11 C16 #12 H26 5 1 1 5 0 -60.694 -0.842 0.284 -1.386 0.314 H23 C15 #11 C16 #12 H27 5 1 1 5 0 -178.936 0.000 0.284 -1.386 0.314 H24 C15 #11 C16 #12 H25 5 1 1 5 0 -60.175 -0.831 0.284 -1.386 0.314 H24 C15 #11 C16 #12 H26 5 1 1 5 0 178.950 0.000 0.284 -1.386 0.314 H24 C15 #11 C16 #12 H27 5 1 1 5 0 60.708 -0.843 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 5.1601 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -51.658 20.313 40.583 -20.270 -77.054 5.083 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C10 #4 N4 #1 2.696 3.159 4.730 -1.571 -6.656 3.975 0.064 C11 #5 C9 #2 2.711 5.266 7.508 -2.243 -6.827 4.193 0.068 C12 #6 N5 #3 2.741 2.861 4.348 -1.487 -11.674 3.995 0.065 C13 #7 C10 #4 3.672 -0.018 0.244 -0.262 3.937 4.075 0.067 C13 #7 C11 #5 4.206 -0.064 0.044 -0.108 -1.607 4.075 0.067 C13 #7 C12 #6 3.674 -0.019 0.242 -0.261 2.025 4.075 0.067 N6 #8 N4 #1 4.078 -0.060 0.028 -0.088 12.958 3.791 0.071 N6 #8 C9 #2 3.541 0.034 0.362 -0.328 -32.926 4.055 0.068 N6 #8 C12 #6 3.661 -0.021 0.243 -0.265 -12.746 4.055 0.068 C14 #9 N4 #1 3.751 -0.068 0.086 -0.153 -4.967 3.819 0.068 C14 #9 C9 #2 4.214 -0.064 0.043 -0.107 17.397 4.075 0.067 C14 #9 N5 #3 3.773 -0.068 0.087 -0.155 -17.105 3.843 0.069 C14 #9 N6 #8 2.918 1.176 2.110 -0.935 -31.981 3.914 0.070 O2 #10 N4 #1 4.049 -0.054 0.017 -0.071 8.120 3.621 0.074 O2 #10 C10 #4 3.702 -0.051 0.136 -0.187 -15.241 3.936 0.063 O2 #10 C12 #6 2.713 2.613 3.997 -1.384 -10.652 3.936 0.063 O2 #10 N6 #8 4.310 -0.045 0.011 -0.056 38.383 3.742 0.071 C15 #11 C11 #5 3.682 -0.022 0.236 -0.257 -2.681 4.075 0.067 C15 #11 C12 #6 4.139 -0.066 0.054 -0.120 4.683 4.075 0.067 C16 #12 C14 #9 3.683 -0.052 0.157 -0.210 0.000 3.938 0.068 H14 #13 C10 #4 3.713 -0.025 0.010 -0.035 16.533 3.403 0.031 H14 #13 C11 #5 3.295 -0.030 0.047 -0.077 -4.883 3.403 0.031 H14 #13 C13 #7 2.589 0.240 0.544 -0.304 6.188 3.276 0.033 H15 #14 C11 #5 2.738 0.169 0.426 -0.257 -5.128 3.403 0.031 H15 #14 C14 #9 2.854 0.019 0.181 -0.162 19.371 3.276 0.033 H16 #15 C9 #2 3.664 -0.027 0.012 -0.039 18.868 3.403 0.031 H16 #15 N5 #3 2.315 -0.008 0.057 -0.065 -26.114 2.540 0.018 H16 #15 C11 #5 3.262 -0.029 0.054 -0.083 -4.317 3.403 0.031 H17 #16 C9 #2 3.274 0.022 0.150 -0.128 5.928 3.793 0.025 H17 #16 C10 #4 3.384 -0.002 0.102 -0.103 4.460 3.793 0.025 H17 #16 C14 #9 2.800 0.261 0.547 -0.286 5.551 3.599 0.028 H17 #16 O2 #10 2.401 0.879 1.458 -0.579 -11.380 3.325 0.035 H17 #16 C15 #11 3.757 -0.026 0.016 -0.042 3.663 3.599 0.028 H17 #16 H14 #13 2.329 0.054 0.192 -0.137 7.177 2.792 0.021 H18 #17 N4 #1 2.789 0.129 0.371 -0.242 0.000 3.409 0.033 H18 #17 N5 #3 3.110 -0.009 0.117 -0.126 0.000 3.450 0.032 H18 #17 C12 #6 4.035 -0.022 0.011 -0.033 0.000 3.793 0.025 H18 #17 H14 #13 2.738 -0.021 0.027 -0.048 0.000 2.792 0.021 H19 #18 N4 #1 3.342 -0.032 0.042 -0.075 0.000 3.409 0.033 H19 #18 N5 #3 2.547 0.607 1.062 -0.455 0.000 3.450 0.032 H19 #18 C10 #4 3.884 -0.024 0.018 -0.042 0.000 3.793 0.025 H20 #19 N4 #1 2.689 0.246 0.552 -0.305 0.000 3.409 0.033 H20 #19 N5 #3 3.215 -0.024 0.078 -0.101 0.000 3.450 0.032 H20 #19 C12 #6 3.974 -0.023 0.013 -0.036 0.000 3.793 0.025 H20 #19 H14 #13 2.552 -0.011 0.065 -0.076 0.000 2.792 0.021 H21 #20 C10 #4 2.797 0.476 0.828 -0.353 0.000 3.793 0.025 H21 #20 C12 #6 3.283 0.020 0.146 -0.126 0.000 3.793 0.025 H21 #20 N6 #8 2.826 0.204 0.472 -0.267 0.000 3.563 0.030 H21 #20 C15 #11 2.609 0.667 1.117 -0.449 0.000 3.599 0.028 H21 #20 H15 #14 2.383 0.029 0.147 -0.119 0.000 2.792 0.021 H22 #21 C10 #4 2.878 0.328 0.622 -0.294 0.000 3.793 0.025 H22 #21 C12 #6 3.168 0.061 0.219 -0.158 0.000 3.793 0.025 H22 #21 N6 #8 2.992 0.065 0.250 -0.185 0.000 3.563 0.030 H22 #21 C15 #11 2.611 0.663 1.111 -0.448 0.000 3.599 0.028 H23 #22 C11 #5 4.003 -0.022 0.012 -0.035 0.000 3.793 0.025 H23 #22 C14 #9 2.618 0.641 1.081 -0.440 0.000 3.599 0.028 H23 #22 H21 #20 2.383 0.122 0.302 -0.180 0.000 2.970 0.022 H23 #22 H22 #21 2.979 -0.022 0.021 -0.042 0.000 2.970 0.022 H24 #23 C11 #5 3.996 -0.022 0.013 -0.035 0.000 3.793 0.025 H24 #23 C14 #9 2.618 0.642 1.082 -0.440 0.000 3.599 0.028 H24 #23 H21 #20 2.985 -0.022 0.020 -0.042 0.000 2.970 0.022 H24 #23 H22 #21 2.384 0.121 0.301 -0.180 0.000 2.970 0.022 H25 #24 O2 #10 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035 H25 #24 H23 #22 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H25 #24 H24 #23 2.501 0.044 0.176 -0.132 0.000 2.970 0.022 H26 #25 O2 #10 2.644 0.232 0.544 -0.312 0.000 3.325 0.035 H26 #25 H23 #22 2.500 0.044 0.176 -0.132 0.000 2.970 0.022 H26 #25 H24 #23 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H27 #26 O2 #10 2.644 0.232 0.545 -0.312 0.000 3.325 0.035 H27 #26 H23 #22 3.065 -0.021 0.014 -0.035 0.000 2.970 0.022 H27 #26 H24 #23 2.500 0.044 0.176 -0.132 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-VANILLOYL-IMIDAZOLE (AT 173 DEG.K) 981051421 New Structure Name/Conformational Index: VAZHUZ RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 15 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C=OR C8 #8 CR O1 #9 O=CR O2 #10 OC=C O3 #11 OC=C C9 #12 C5A C10 #13 C5A C11 #14 C5B N1 #15 NPYL N2 #16 N5B H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HOCC H8 #24 HC H9 #25 HC H10 #26 HPYL OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 3 C8 #8 1 O1 #9 7 O2 #10 6 O3 #11 6 C9 #12 63 C10 #13 63 C11 #14 64 N1 #15 39 N2 #16 66 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 29 H8 #24 5 H9 #25 5 H10 #26 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 O1 #9 0.000 O2 #10 0.000 O3 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 N1 #15 0.000 N2 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.086 C2 #2 -0.150 C3 #3 0.083 C4 #4 0.083 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.569 C8 #8 0.280 O1 #9 -0.570 O2 #10 -0.363 O3 #11 -0.532 C9 #12 0.101 C10 #13 -0.302 C11 #14 0.077 N1 #15 0.033 N2 #16 -0.565 H1 #17 0.150 H2 #18 0.150 H3 #19 0.150 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.450 H8 #24 0.150 H9 #25 0.150 H10 #26 0.270 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 53.65500 Bond Stretching 2.42124 Angle Bending 10.50777 Out-of-Plane Bending 0.01689 Stretch-Bend 0.38560 Bond Torsion Rotatable Bonds 2.00552 Ring Bonds 0.03655 Total Torsion 2.04207 Nonbonded vdW Repulsion 53.27125 vdW Attraction -26.04003 Net vdW 27.23122 Electrostatic 11.05022 RMS gradient = 3.96E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.409 1.374 0.035 0.468 5.573 C1 #1 C6 #6 37 37 0 1.402 1.374 0.028 0.293 5.573 C1 #1 C7 #7 37 3 1 1.494 1.457 0.037 0.420 4.488 C2 #2 C3 #3 37 37 0 1.395 1.374 0.021 0.168 5.573 C2 #2 H1 #17 37 5 0 1.086 1.084 0.002 0.001 5.306 C3 #3 C4 #4 37 37 0 1.399 1.374 0.025 0.235 5.573 C3 #3 O2 #10 37 6 0 1.371 1.376 -0.005 0.010 5.614 C4 #4 C5 #5 37 37 0 1.388 1.374 0.014 0.080 5.573 C4 #4 O3 #11 37 6 0 1.368 1.376 -0.008 0.025 5.614 C5 #5 C6 #6 37 37 0 1.396 1.374 0.022 0.178 5.573 C5 #5 H2 #18 37 5 0 1.086 1.084 0.002 0.002 5.306 C6 #6 H3 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C7 #7 O1 #9 3 7 0 1.233 1.222 0.011 0.114 12.950 C7 #7 C9 #12 3 63 1 1.451 1.423 0.028 0.283 5.468 C8 #8 O2 #10 1 6 0 1.424 1.418 0.006 0.012 5.047 C8 #8 H4 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #8 H5 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #8 H6 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 O3 #11 H7 #23 6 29 0 0.977 0.973 0.004 0.009 7.839 C9 #12 N1 #15 63 39 0 1.376 1.364 0.012 0.067 6.301 C9 #12 N2 #16 63 66 0 1.321 1.313 0.008 0.035 8.326 C10 #13 C11 #14 63 64 0 1.373 1.377 -0.004 0.008 7.118 C10 #13 N1 #15 63 39 0 1.366 1.364 0.002 0.001 6.301 C10 #13 H8 #24 63 5 0 1.081 1.080 0.001 0.000 5.531 C11 #14 N2 #16 64 66 0 1.372 1.369 0.003 0.002 4.456 C11 #14 H9 #25 64 5 0 1.083 1.080 0.003 0.003 5.506 N1 #15 H10 #26 39 23 0 1.012 1.012 0.000 0.000 7.112 TOTAL BOND STRAIN ENERGY = 2.4212 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 119.531 119.977 -0.446 0.003 0.669 C2 C1 #1 C7 37 37 3 1 117.713 114.475 3.238 0.179 0.798 C6 C1 #1 C7 37 37 3 1 122.721 114.475 8.246 1.121 0.798 C1 C2 #2 C3 37 37 37 0 120.448 119.977 0.471 0.003 0.669 C1 C2 #2 H1 37 37 5 0 118.454 120.571 -2.117 0.056 0.563 C3 C2 #2 H1 37 37 5 0 121.098 120.571 0.527 0.003 0.563 C2 C3 #3 C4 37 37 37 0 118.770 119.977 -1.207 0.022 0.669 C2 C3 #3 O2 37 37 6 0 126.257 116.495 9.762 1.884 0.968 C4 C3 #3 O2 37 37 6 0 114.973 116.495 -1.522 0.050 0.968 C3 C4 #4 C5 37 37 37 0 121.634 119.977 1.657 0.040 0.669 C3 C4 #4 O3 37 37 6 0 120.223 116.495 3.728 0.287 0.968 C5 C4 #4 O3 37 37 6 0 118.142 116.495 1.647 0.057 0.968 C4 C5 #5 C6 37 37 37 0 119.408 119.977 -0.569 0.005 0.669 C4 C5 #5 H2 37 37 5 0 120.131 120.571 -0.440 0.002 0.563 C6 C5 #5 H2 37 37 5 0 120.460 120.571 -0.111 0.000 0.563 C1 C6 #6 C5 37 37 37 0 120.200 119.977 0.223 0.001 0.669 C1 C6 #6 H3 37 37 5 0 121.476 120.571 0.905 0.010 0.563 C5 C6 #6 H3 37 37 5 0 118.322 120.571 -2.249 0.063 0.563 C1 C7 #7 O1 37 3 7 1 117.557 119.968 -2.411 0.095 0.734 C1 C7 #7 C9 37 3 63 2 121.394 116.163 5.231 0.540 0.934 O1 C7 #7 C9 7 3 63 1 121.046 126.456 -5.410 0.690 1.036 O2 C8 #8 H4 6 1 5 0 107.734 108.577 -0.843 0.012 0.781 O2 C8 #8 H5 6 1 5 0 111.126 108.577 2.549 0.109 0.781 O2 C8 #8 H6 6 1 5 0 111.085 108.577 2.508 0.106 0.781 H4 C8 #8 H5 5 1 5 0 107.715 108.836 -1.121 0.014 0.516 H4 C8 #8 H6 5 1 5 0 107.718 108.836 -1.118 0.014 0.516 H5 C8 #8 H6 5 1 5 0 111.274 108.836 2.438 0.066 0.516 C3 O2 #10 C8 37 6 1 0 116.625 102.846 13.779 4.044 1.075 C4 O3 #11 H7 37 6 29 0 105.045 105.409 -0.364 0.002 0.726 C7 C9 #12 N1 3 63 39 1 122.734 125.395 -2.661 0.142 0.900 C7 C9 #12 N2 3 63 66 1 127.153 123.049 4.104 0.341 0.950 N1 C9 #12 N2 39 63 66 0 110.091 110.865 -0.774 0.013 1.012 C11 C10 #13 N1 64 63 39 0 104.938 107.255 -2.317 0.097 0.813 C11 C10 #13 H8 64 63 5 0 132.602 131.721 0.881 0.010 0.577 N1 C10 #13 H8 39 63 5 0 122.459 121.127 1.332 0.024 0.617 C10 C11 #14 N2 63 64 66 0 110.722 111.621 -0.899 0.018 1.038 C10 C11 #14 H9 63 64 5 0 127.922 126.170 1.752 0.033 0.501 N2 C11 #14 H9 66 64 5 0 121.355 120.478 0.877 0.012 0.699 C9 N1 #15 C10 63 39 63 0 108.245 109.599 -1.354 0.047 1.152 C9 N1 #15 H10 63 39 23 0 124.160 127.770 -3.610 0.161 0.551 C10 N1 #15 H10 63 39 23 0 127.594 127.770 -0.176 0.000 0.551 C9 N2 #16 C11 63 66 64 0 106.000 103.779 2.221 0.128 1.206 TOTAL ANGLE STRAIN ENERGY = 10.5078 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 119.531 -0.446 0.035 0.016 -0.411 C6 C1 #1 C2 37 37 37 0 119.531 -0.446 0.028 0.013 -0.411 C2 C1 #1 C7 37 37 3 1 117.713 3.238 0.035 0.062 0.217 C7 C1 #1 C2 3 37 37 1 117.713 3.238 0.037 0.054 0.179 C6 C1 #1 C7 37 37 3 1 122.721 8.246 0.028 0.125 0.217 C7 C1 #1 C6 3 37 37 1 122.721 8.246 0.037 0.139 0.179 C1 C2 #2 C3 37 37 37 0 120.448 0.471 0.035 -0.017 -0.411 C3 C2 #2 C1 37 37 37 0 120.448 0.471 0.021 -0.010 -0.411 C1 C2 #2 H1 37 37 5 0 118.454 -2.117 0.035 -0.047 0.250 H1 C2 #2 C1 5 37 37 0 118.454 -2.117 0.002 -0.003 0.279 C3 C2 #2 H1 37 37 5 0 121.098 0.527 0.021 0.007 0.250 H1 C2 #2 C3 5 37 37 0 121.098 0.527 0.002 0.001 0.279 C2 C3 #3 C4 37 37 37 0 118.770 -1.207 0.021 0.026 -0.411 C4 C3 #3 C2 37 37 37 0 118.770 -1.207 0.025 0.031 -0.411 C2 C3 #3 O2 37 37 6 0 126.257 9.762 0.021 0.174 0.339 O2 C3 #3 C2 6 37 37 0 126.257 9.762 -0.005 -0.098 0.830 C4 C3 #3 O2 37 37 6 0 114.973 -1.522 0.025 -0.032 0.339 O2 C3 #3 C4 6 37 37 0 114.973 -1.522 -0.005 0.015 0.830 C3 C4 #4 C5 37 37 37 0 121.634 1.657 0.025 -0.042 -0.411 C5 C4 #4 C3 37 37 37 0 121.634 1.657 0.014 -0.025 -0.411 C3 C4 #4 O3 37 37 6 0 120.223 3.728 0.025 0.079 0.339 O3 C4 #4 C3 6 37 37 0 120.223 3.728 -0.008 -0.061 0.830 C5 C4 #4 O3 37 37 6 0 118.142 1.647 0.014 0.020 0.339 O3 C4 #4 C5 6 37 37 0 118.142 1.647 -0.008 -0.027 0.830 C4 C5 #5 C6 37 37 37 0 119.408 -0.569 0.014 0.008 -0.411 C6 C5 #5 C4 37 37 37 0 119.408 -0.569 0.022 0.013 -0.411 C4 C5 #5 H2 37 37 5 0 120.131 -0.440 0.014 -0.004 0.250 H2 C5 #5 C4 5 37 37 0 120.131 -0.440 0.002 -0.001 0.279 C6 C5 #5 H2 37 37 5 0 120.460 -0.111 0.022 -0.001 0.250 H2 C5 #5 C6 5 37 37 0 120.460 -0.111 0.002 0.000 0.279 C1 C6 #6 C5 37 37 37 0 120.200 0.223 0.028 -0.006 -0.411 C5 C6 #6 C1 37 37 37 0 120.200 0.223 0.022 -0.005 -0.411 C1 C6 #6 H3 37 37 5 0 121.476 0.905 0.028 0.016 0.250 H3 C6 #6 C1 5 37 37 0 121.476 0.905 0.003 0.002 0.279 C5 C6 #6 H3 37 37 5 0 118.322 -2.249 0.022 -0.030 0.250 H3 C6 #6 C5 5 37 37 0 118.322 -2.249 0.003 -0.005 0.279 C1 C7 #7 O1 37 3 7 2 117.557 -2.411 0.037 -0.002 0.007 O1 C7 #7 C1 7 3 37 2 117.557 -2.411 0.011 -0.048 0.707 C1 C7 #7 C9 37 3 63 3 121.394 5.231 0.037 0.148 0.300 C9 C7 #7 C1 63 3 37 3 121.394 5.231 0.028 0.109 0.300 O1 C7 #7 C9 7 3 63 2 121.046 -5.410 0.011 -0.046 0.300 C9 C7 #7 O1 63 3 7 2 121.046 -5.410 0.028 -0.112 0.300 O2 C8 #8 H4 6 1 5 0 107.734 -0.843 0.006 -0.005 0.436 H4 C8 #8 O2 5 1 6 0 107.734 -0.843 0.001 0.000 0.013 O2 C8 #8 H5 6 1 5 0 111.126 2.549 0.006 0.016 0.436 H5 C8 #8 O2 5 1 6 0 111.126 2.549 0.002 0.000 0.013 O2 C8 #8 H6 6 1 5 0 111.085 2.508 0.006 0.016 0.436 H6 C8 #8 O2 5 1 6 0 111.085 2.508 0.002 0.000 0.013 H4 C8 #8 H5 5 1 5 0 107.715 -1.121 0.001 0.000 0.115 H5 C8 #8 H4 5 1 5 0 107.715 -1.121 0.002 -0.001 0.115 H4 C8 #8 H6 5 1 5 0 107.718 -1.118 0.001 0.000 0.115 H6 C8 #8 H4 5 1 5 0 107.718 -1.118 0.002 -0.001 0.115 H5 C8 #8 H6 5 1 5 0 111.274 2.438 0.002 0.001 0.115 H6 C8 #8 H5 5 1 5 0 111.274 2.438 0.002 0.001 0.115 C3 O2 #10 C8 37 6 1 0 116.625 13.779 -0.005 -0.063 0.375 C8 O2 #10 C3 1 6 37 0 116.625 13.779 0.006 0.032 0.163 C4 O3 #11 H7 37 6 29 0 105.045 -0.364 -0.008 0.002 0.241 H7 O3 #11 C4 29 6 37 0 105.045 -0.364 0.004 0.000 0.130 C7 C9 #12 N1 3 63 39 1 122.734 -2.661 0.028 -0.055 0.300 N1 C9 #12 C7 39 63 3 1 122.734 -2.661 0.012 -0.025 0.300 C7 C9 #12 N2 3 63 66 1 127.153 4.104 0.028 0.085 0.300 N2 C9 #12 C7 66 63 3 1 127.153 4.104 0.008 0.024 0.300 N1 C9 #12 N2 39 63 66 0 110.091 -0.774 0.012 -0.010 0.436 N2 C9 #12 N1 66 63 39 0 110.091 -0.774 0.008 -0.008 0.525 C11 C10 #13 N1 64 63 39 0 104.938 -2.317 -0.004 0.009 0.409 N1 C10 #13 C11 39 63 64 0 104.938 -2.317 0.002 -0.004 0.422 C11 C10 #13 H8 64 63 5 0 132.602 0.881 -0.004 -0.003 0.370 H8 C10 #13 C11 5 63 64 0 132.602 0.881 0.001 0.000 0.055 N1 C10 #13 H8 39 63 5 0 122.459 1.332 0.002 0.003 0.654 H8 C10 #13 N1 5 63 39 0 122.459 1.332 0.001 0.000 0.009 C10 C11 #14 N2 63 64 66 0 110.722 -0.899 -0.004 0.002 0.171 N2 C11 #14 C10 66 64 63 0 110.722 -0.899 0.003 0.000 0.078 C10 C11 #14 H9 63 64 5 0 127.922 1.752 -0.004 -0.006 0.345 H9 C11 #14 C10 5 64 63 0 127.922 1.752 0.003 0.001 0.086 N2 C11 #14 H9 66 64 5 0 121.355 0.877 0.003 0.003 0.452 H9 C11 #14 N2 5 64 66 0 121.355 0.877 0.003 0.001 0.113 C9 N1 #15 C10 63 39 63 0 108.245 -1.354 0.012 -0.020 0.469 C10 N1 #15 C9 63 39 63 0 108.245 -1.354 0.002 -0.002 0.469 C9 N1 #15 H10 63 39 23 0 124.160 -3.610 0.012 -0.047 0.422 H10 N1 #15 C9 23 39 63 0 124.160 -3.610 0.000 0.000 -0.131 C10 N1 #15 H10 63 39 23 0 127.594 -0.176 0.002 0.000 0.422 H10 N1 #15 C10 23 39 63 0 127.594 -0.176 0.000 0.000 -0.131 C9 N2 #16 C11 63 66 64 0 106.000 2.221 0.008 0.009 0.213 C11 N2 #16 C9 64 66 63 0 106.000 2.221 0.003 -0.003 -0.173 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3856 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 C7 #7 37 37 37 3 -1.861 0.002 0.027 C2 C1 C7 C6 #6 37 37 3 37 1.829 0.002 0.027 C6 C1 C7 C2 #2 37 37 3 37 -1.925 0.002 0.027 C1 C2 C3 H1 #17 37 37 37 5 -0.097 0.000 0.015 C1 C2 H1 C3 #3 37 37 5 37 0.095 0.000 0.015 C3 C2 H1 C1 #1 37 37 5 37 -0.097 0.000 0.015 C2 C3 C4 O2 #10 37 37 37 6 0.063 0.000 0.048 C2 C3 O2 C4 #4 37 37 6 37 -0.068 0.000 0.048 C4 C3 O2 C2 #2 37 37 6 37 0.061 0.000 0.048 C3 C4 C5 O3 #11 37 37 37 6 0.256 0.000 0.048 C3 C4 O3 C5 #5 37 37 6 37 -0.252 0.000 0.048 C5 C4 O3 C3 #3 37 37 6 37 0.247 0.000 0.048 C4 C5 C6 H2 #18 37 37 37 5 0.161 0.000 0.015 C4 C5 H2 C6 #6 37 37 5 37 -0.162 0.000 0.015 C6 C5 H2 C4 #4 37 37 5 37 0.163 0.000 0.015 C1 C6 C5 H3 #19 37 37 37 5 -0.502 0.000 0.015 C1 C6 H3 C5 #5 37 37 5 37 0.509 0.000 0.015 C5 C6 H3 C1 #1 37 37 5 37 -0.493 0.000 0.015 C1 C7 O1 C9 #12 37 3 7 63 -0.551 0.001 0.130 C1 C7 C9 O1 #9 37 3 63 7 0.572 0.001 0.130 O1 C7 C9 C1 #1 7 3 63 37 -0.570 0.001 0.130 C7 C9 N1 N2 #16 3 63 39 66 -1.517 0.003 0.050 C7 C9 N2 N1 #15 3 63 66 39 1.601 0.003 0.050 N1 C9 N2 C7 #7 39 63 66 3 -1.359 0.002 0.050 C11 C10 N1 H8 #24 64 63 39 5 -0.263 0.000 0.019 C11 C10 H8 N1 #15 64 63 5 39 0.345 0.000 0.019 N1 C10 H8 C11 #14 39 63 5 64 -0.301 0.000 0.019 C10 C11 N2 H9 #25 63 64 66 5 0.140 0.000 0.043 C10 C11 H9 N2 #16 63 64 5 66 -0.166 0.000 0.043 N2 C11 H9 C10 #13 66 64 5 63 0.153 0.000 0.043 C9 N1 C10 H10 #26 63 39 63 23 0.278 0.000 -0.014 C9 N1 H10 C10 #13 63 39 23 63 -0.319 0.000 -0.014 C10 N1 H10 C9 #12 63 39 23 63 0.333 0.000 -0.014 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0169 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 -0.326 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 O2 37 37 37 6 0 179.751 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 0.514 0.001 0.000 7.000 0.000 C1 C6 #6 C5 #5 H2 37 37 37 5 0 -179.672 0.000 0.000 7.000 0.000 C1 C7 #7 C9 #12 N1 37 3 63 39 1 175.519 0.015 0.000 2.500 0.000 C1 C7 #7 C9 #12 N2 37 3 63 66 1 -6.384 0.031 0.000 2.500 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -1.110 0.003 0.000 7.000 0.000 C2 C1 #1 C6 #6 H3 37 37 37 5 0 178.300 0.006 0.000 7.000 0.000 C2 C1 #1 C7 #7 O1 37 37 3 7 1 -25.088 0.406 0.000 2.256 0.000 C2 C1 #1 C7 #7 C9 37 37 3 63 1 154.267 0.471 0.000 2.500 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.283 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 O3 37 37 37 6 0 -179.987 0.000 0.000 7.000 0.000 C2 C3 #3 O2 #10 C8 37 37 6 1 0 0.982 0.001 0.000 4.382 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 1.018 0.002 0.000 7.000 0.000 C3 C2 #2 C1 #1 C7 37 37 37 3 0 178.916 0.003 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.191 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H2 37 37 37 5 0 -179.623 0.000 0.000 7.000 0.000 C3 C4 #4 O3 #11 H7 37 37 6 29 0 -0.321 0.000 0.000 2.801 0.000 C3 O2 #10 C8 #8 H4 37 6 1 5 0 179.483 0.000 0.000 0.000 0.106 C3 O2 #10 C8 #8 H5 37 6 1 5 0 61.705 0.000 0.000 0.000 0.106 C3 O2 #10 C8 #8 H6 37 6 1 5 0 -62.758 0.001 0.000 0.000 0.106 C4 C3 #3 C2 #2 H1 37 37 37 5 0 179.787 0.000 0.000 7.000 0.000 C4 C3 #3 O2 #10 C8 37 37 6 1 0 -178.943 0.001 0.000 4.382 0.000 C4 C5 #5 C6 #6 H3 37 37 37 5 0 -178.915 0.003 0.000 7.000 0.000 C5 C4 #4 C3 #3 O2 37 37 37 6 0 179.648 0.000 0.000 7.000 0.000 C5 C4 #4 O3 #11 H7 37 37 6 29 0 179.965 0.000 0.000 2.801 0.000 C5 C6 #6 C1 #1 C7 37 37 37 3 0 -178.898 0.003 0.000 7.000 0.000 C6 C1 #1 C2 #2 H1 37 37 37 5 0 -179.092 0.002 0.000 7.000 0.000 C6 C1 #1 C7 #7 O1 37 37 3 7 1 152.738 0.473 0.000 2.256 0.000 C6 C1 #1 C7 #7 C9 37 37 3 63 1 -27.907 0.548 0.000 2.500 0.000 C6 C5 #5 C4 #4 O3 37 37 37 6 0 179.901 0.000 0.000 7.000 0.000 C7 C1 #1 C2 #2 H1 3 37 37 5 0 -1.194 0.003 0.000 7.000 0.000 C7 C1 #1 C6 #6 H3 3 37 37 5 0 0.513 0.001 0.000 7.000 0.000 C7 C9 #12 N1 #15 C10 3 63 39 63 0 179.072 0.001 0.000 4.000 0.000 C7 C9 #12 N1 #15 H10 3 63 39 23 0 -0.592 0.000 0.000 4.000 0.000 C7 C9 #12 N2 #16 C11 3 63 66 64 0 -178.890 0.003 0.000 7.000 0.000 O1 C7 #7 C9 #12 N1 7 3 63 39 1 -5.148 0.020 0.000 2.500 0.000 O1 C7 #7 C9 #12 N2 7 3 63 66 1 172.948 0.038 0.000 2.500 0.000 O2 C3 #3 C2 #2 H1 6 37 37 5 0 -0.136 0.000 0.000 7.000 0.000 O2 C3 #3 C4 #4 O3 6 37 37 6 0 -0.056 0.000 0.000 7.000 0.000 O3 C4 #4 C5 #5 H2 6 37 37 5 0 0.087 0.000 0.000 7.000 0.000 C9 N1 #15 C10 #13 C11 63 39 63 64 0 -0.471 0.000 0.000 4.000 0.000 C9 N1 #15 C10 #13 H8 63 39 63 5 0 179.841 0.000 0.000 4.000 0.000 C9 N2 #16 C11 #14 C10 63 66 64 63 0 0.297 0.000 0.000 7.000 0.000 C9 N2 #16 C11 #14 H9 63 66 64 5 0 -179.867 0.000 0.000 7.000 0.000 C10 N1 #15 C9 #12 N2 63 39 63 66 0 0.688 0.001 0.000 4.000 0.000 C11 C10 #13 N1 #15 H10 64 63 39 23 0 179.178 0.001 0.000 4.000 0.000 C11 N2 #16 C9 #12 N1 64 66 63 39 0 -0.595 0.001 0.000 7.000 0.000 N1 C10 #13 C11 #14 N2 39 63 64 66 0 0.115 0.000 0.000 7.000 0.000 N1 C10 #13 C11 #14 H9 39 63 64 5 0 -179.708 0.000 0.000 7.000 0.000 N2 C9 #12 N1 #15 H10 66 63 39 23 0 -178.976 0.001 0.000 4.000 0.000 N2 C11 #14 C10 #13 H8 66 64 63 5 0 179.758 0.000 0.000 7.000 0.000 H2 C5 #5 C6 #6 H3 5 37 37 5 0 0.898 0.002 0.000 7.000 0.000 H8 C10 #13 C11 #14 H9 5 63 64 5 0 -0.065 0.000 0.000 7.000 0.000 H8 C10 #13 N1 #15 H10 5 63 39 23 0 -0.510 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.0421 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 40.287 27.231 53.271 -26.040 11.050 2.006 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.782 4.134 6.038 -1.905 0.625 4.193 0.068 C5 #5 C2 #2 2.799 3.907 5.743 -1.836 1.967 4.193 0.068 C6 #6 C3 #3 2.807 3.791 5.591 -1.800 -1.079 4.193 0.068 C7 #7 C3 #3 3.779 -0.043 0.183 -0.226 3.052 4.095 0.067 C7 #7 C4 #4 4.276 -0.063 0.038 -0.101 3.602 4.095 0.067 C7 #7 C5 #5 3.814 -0.049 0.164 -0.213 -5.500 4.095 0.067 C8 #8 C1 #1 4.246 -0.062 0.039 -0.102 1.866 4.075 0.067 C8 #8 C2 #2 2.838 2.484 3.859 -1.375 -3.622 4.075 0.067 C8 #8 C4 #4 3.635 -0.005 0.275 -0.280 1.561 4.075 0.067 O1 #9 C2 #2 2.772 1.907 3.042 -1.135 7.547 3.916 0.061 O1 #9 C3 #3 4.150 -0.054 0.029 -0.083 -3.718 3.916 0.061 O1 #9 C6 #6 3.584 -0.032 0.185 -0.217 5.860 3.916 0.061 O2 #10 C1 #1 3.730 -0.054 0.124 -0.178 -2.059 3.936 0.063 O2 #10 C5 #5 3.633 -0.040 0.171 -0.211 3.676 3.936 0.063 O2 #10 C6 #6 4.173 -0.056 0.029 -0.085 4.276 3.936 0.063 O3 #11 C1 #1 4.150 -0.057 0.032 -0.089 -3.629 3.936 0.063 O3 #11 C2 #2 3.660 -0.045 0.156 -0.201 5.362 3.936 0.063 O3 #11 C6 #6 3.641 -0.042 0.166 -0.208 5.389 3.936 0.063 O3 #11 C8 #8 4.091 -0.056 0.024 -0.080 -11.958 3.771 0.068 O3 #11 O2 #10 2.667 1.197 2.183 -0.986 17.694 3.558 0.076 C9 #12 C2 #2 3.784 -0.021 0.244 -0.265 -0.989 4.193 0.068 C9 #12 C5 #5 4.443 -0.061 0.032 -0.093 -1.125 4.193 0.068 C9 #12 C6 #6 3.064 1.465 2.496 -1.031 -1.218 4.193 0.068 C10 #13 C1 #1 4.777 -0.045 0.012 -0.058 -1.788 4.193 0.068 C10 #13 C7 #7 3.610 0.015 0.319 -0.304 -11.673 4.095 0.067 C10 #13 O1 #9 4.160 -0.054 0.028 -0.082 13.560 3.916 0.061 C11 #14 C1 #1 4.367 -0.064 0.040 -0.104 0.500 4.193 0.068 C11 #14 C6 #6 4.312 -0.066 0.047 -0.113 -0.882 4.193 0.068 C11 #14 C7 #7 3.571 0.036 0.363 -0.326 3.020 4.095 0.067 C11 #14 O1 #9 4.464 -0.041 0.011 -0.052 -3.237 3.916 0.061 N1 #15 C1 #1 3.841 -0.055 0.154 -0.209 0.183 4.095 0.069 N1 #15 C6 #6 4.411 -0.058 0.026 -0.085 -0.371 4.095 0.069 N1 #15 O1 #9 2.834 1.049 1.922 -0.872 -1.634 3.776 0.068 N2 #16 C1 #1 3.038 0.708 1.404 -0.696 -3.931 3.955 0.063 N2 #16 C2 #2 4.353 -0.049 0.018 -0.067 6.395 3.955 0.063 N2 #16 C5 #5 4.248 -0.054 0.025 -0.079 6.551 3.955 0.063 N2 #16 C6 #6 2.979 0.928 1.718 -0.789 9.297 3.955 0.063 N2 #16 O1 #9 3.571 -0.074 0.071 -0.144 22.164 3.559 0.074 H1 #17 C4 #4 3.400 -0.004 0.096 -0.100 0.893 3.793 0.025 H1 #17 C5 #5 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H1 #17 C6 #6 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H1 #17 C7 #7 2.648 0.614 1.039 -0.425 7.877 3.633 0.027 H1 #17 C8 #8 2.563 0.821 1.325 -0.504 5.338 3.599 0.028 H1 #17 O1 #9 2.461 0.561 1.026 -0.465 -11.308 3.280 0.036 H1 #17 O2 #10 2.772 0.092 0.322 -0.230 -4.798 3.325 0.035 H1 #17 C9 #12 4.028 -0.022 0.011 -0.033 1.240 3.793 0.025 H2 #18 C1 #1 3.412 -0.006 0.092 -0.098 0.930 3.793 0.025 H2 #18 C2 #2 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H2 #18 C3 #3 3.414 -0.006 0.091 -0.098 0.890 3.793 0.025 H2 #18 O3 #11 2.593 0.317 0.672 -0.354 -7.528 3.325 0.035 H3 #19 C2 #2 3.425 -0.008 0.088 -0.096 -1.612 3.793 0.025 H3 #19 C3 #3 3.894 -0.024 0.018 -0.041 1.042 3.793 0.025 H3 #19 C4 #4 3.379 -0.001 0.104 -0.104 0.899 3.793 0.025 H3 #19 C7 #7 2.797 0.299 0.598 -0.299 7.465 3.633 0.027 H3 #19 C9 #12 2.808 0.453 0.798 -0.344 1.769 3.793 0.025 H3 #19 C11 #14 3.607 -0.022 0.046 -0.068 1.052 3.793 0.025 H3 #19 N2 #16 2.407 0.944 1.533 -0.589 -11.462 3.368 0.034 H3 #19 H2 #18 2.462 0.064 0.210 -0.146 2.231 2.970 0.022 H4 #20 C2 #2 3.915 -0.024 0.016 -0.040 0.000 3.793 0.025 H4 #20 C3 #3 3.281 0.020 0.146 -0.126 0.000 3.793 0.025 H5 #21 C2 #2 2.830 0.410 0.738 -0.328 0.000 3.793 0.025 H5 #21 C3 #3 2.698 0.729 1.173 -0.444 0.000 3.793 0.025 H5 #21 C4 #4 3.992 -0.022 0.013 -0.035 0.000 3.793 0.025 H5 #21 H1 #17 2.370 0.134 0.320 -0.186 0.000 2.970 0.022 H6 #22 C2 #2 2.831 0.407 0.734 -0.326 0.000 3.793 0.025 H6 #22 C3 #3 2.705 0.708 1.145 -0.437 0.000 3.793 0.025 H6 #22 C4 #4 4.007 -0.022 0.012 -0.034 0.000 3.793 0.025 H6 #22 H1 #17 2.362 0.142 0.333 -0.191 0.000 2.970 0.022 H7 #23 C3 #3 2.341 1.333 2.033 -0.700 3.867 3.403 0.031 H7 #23 C5 #5 3.144 -0.020 0.085 -0.105 -5.264 3.403 0.031 H7 #23 C8 #8 3.453 -0.030 0.017 -0.047 11.945 3.276 0.033 H7 #23 O2 #10 2.078 0.039 0.155 -0.116 -25.460 2.469 0.019 H8 #24 C9 #12 3.251 0.029 0.163 -0.134 1.149 3.793 0.025 H8 #24 N2 #16 3.321 -0.033 0.040 -0.074 -6.265 3.368 0.034 H9 #25 C9 #12 3.178 0.057 0.212 -0.155 1.175 3.793 0.025 H9 #25 N1 #15 3.231 0.000 0.122 -0.122 0.378 3.633 0.028 H9 #25 H8 #24 2.771 -0.016 0.052 -0.068 1.987 2.970 0.022 H10 #26 C7 #7 2.756 0.082 0.293 -0.211 13.633 3.299 0.033 H10 #26 C11 #14 3.161 -0.022 0.079 -0.101 1.617 3.403 0.031 H10 #26 H8 #24 2.565 -0.012 0.061 -0.073 3.857 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,4,4-TRIS(METHYLTHIO)-3-(METHYLTHIO(THIO)CARBONYL)-2-THIET 981051421 New Structure Name/Conformational Index: VECSAX RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S S3 #3 S=C S4 #4 S S5 #5 S S6 #6 S C1 #7 CE4R C2 #8 CE4R C3 #9 CR4R C4 #10 CR H1 #11 HC H2 #12 HC H3 #13 HC C5 #14 CSS C6 #15 CR H4 #16 HC H5 #17 HC H6 #18 HC C7 #19 CR H7 #20 HC H8 #21 HC H9 #22 HC C8 #23 CR H10 #24 HC H11 #25 HC H12 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 15 S3 #3 16 S4 #4 15 S5 #5 15 S6 #6 15 C1 #7 30 C2 #8 30 C3 #9 20 C4 #10 1 H1 #11 5 H2 #12 5 H3 #13 5 C5 #14 3 C6 #15 1 H4 #16 5 H5 #17 5 H6 #18 5 C7 #19 1 H7 #20 5 H8 #21 5 H9 #22 5 C8 #23 1 H10 #24 5 H11 #25 5 H12 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000 S5 #5 0.000 S6 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 C5 #14 0.000 C6 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 C7 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 C8 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.287 S2 #2 -0.300 S3 #3 -0.380 S4 #4 -0.371 S5 #5 -0.447 S6 #6 -0.447 C1 #7 0.140 C2 #8 -0.209 C3 #9 0.789 C4 #10 0.230 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 C5 #14 0.592 C6 #15 0.230 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 C7 #19 0.230 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 C8 #23 0.230 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -44.65043 Bond Stretching 0.69643 Angle Bending 4.93019 Out-of-Plane Bending 0.04185 Stretch-Bend -0.22966 Bond Torsion Rotatable Bonds 11.13702 Ring Bonds 1.13632 Total Torsion 12.27334 Nonbonded vdW Repulsion 36.74760 vdW Attraction -29.63971 Net vdW 7.10789 Electrostatic -69.47047 RMS gradient = 2.62E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #7 15 30 0 1.733 1.731 0.002 0.001 3.750 S1 #1 C3 #9 15 20 0 1.838 1.822 0.016 0.047 2.757 S2 #2 C1 #7 15 30 0 1.741 1.731 0.010 0.028 3.750 S2 #2 C4 #10 15 1 0 1.808 1.805 0.003 0.001 2.893 S3 #3 C5 #14 16 3 0 1.668 1.665 0.003 0.003 4.735 S4 #4 C5 #14 15 3 0 1.754 1.748 0.006 0.009 3.536 S4 #4 C6 #15 15 1 0 1.807 1.805 0.002 0.001 2.893 S5 #5 C3 #9 15 20 0 1.874 1.822 0.052 0.477 2.757 S5 #5 C7 #19 15 1 0 1.807 1.805 0.002 0.001 2.893 S6 #6 C3 #9 15 20 0 1.848 1.822 0.026 0.123 2.757 S6 #6 C8 #23 15 1 0 1.805 1.805 0.000 0.000 2.893 C1 #7 C2 #8 30 30 0 1.342 1.343 -0.001 0.001 9.579 C2 #8 C3 #9 30 20 0 1.509 1.507 0.002 0.002 3.977 C2 #8 C5 #14 30 3 1 1.469 1.471 -0.002 0.002 4.481 C4 #10 H1 #11 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #10 H2 #12 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #10 H3 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #15 H4 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #15 H5 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #15 H6 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #19 H7 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C7 #19 H8 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766 C7 #19 H9 #22 1 5 0 1.092 1.093 -0.001 0.000 4.766 C8 #23 H10 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 C8 #23 H11 #25 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #23 H12 #26 1 5 0 1.091 1.093 -0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.6964 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 30 15 20 4 74.395 73.428 0.967 0.040 1.978 C1 S2 #2 C4 30 15 1 0 98.881 95.613 3.268 0.315 1.379 C5 S4 #4 C6 3 15 1 0 100.084 97.326 2.758 0.217 1.325 C3 S5 #5 C7 20 15 1 0 99.513 94.913 4.600 0.613 1.366 C3 S6 #6 C8 20 15 1 0 101.626 94.913 6.713 1.286 1.366 S1 C1 #7 S2 15 30 15 0 129.610 130.718 -1.108 0.024 0.876 S1 C1 #7 C2 15 30 30 4 98.715 100.902 -2.187 0.121 1.141 S2 C1 #7 C2 15 30 30 0 131.621 132.228 -0.607 0.006 0.782 C1 C2 #8 C3 30 30 20 4 98.340 95.513 2.827 0.192 1.117 C1 C2 #8 C5 30 30 3 1 127.603 122.418 5.185 0.487 0.857 C3 C2 #8 C5 20 30 3 1 133.791 130.677 3.114 0.148 0.714 S1 C3 #9 S5 15 20 15 0 112.142 114.048 -1.906 0.088 1.094 S1 C3 #9 S6 15 20 15 0 115.658 114.048 1.610 0.061 1.094 S1 C3 #9 C2 15 20 30 4 88.476 86.726 1.750 0.096 1.447 S5 C3 #9 S6 15 20 15 0 110.535 114.048 -3.513 0.303 1.094 S5 C3 #9 C2 15 20 30 0 111.681 115.468 -3.787 0.310 0.960 S6 C3 #9 C2 15 20 30 0 116.783 115.468 1.315 0.036 0.960 S2 C4 #10 H1 15 1 5 0 108.978 109.609 -0.631 0.005 0.576 S2 C4 #10 H2 15 1 5 0 110.966 109.609 1.357 0.023 0.576 S2 C4 #10 H3 15 1 5 0 110.840 109.609 1.231 0.019 0.576 H1 C4 #10 H2 5 1 5 0 108.120 108.836 -0.716 0.006 0.516 H1 C4 #10 H3 5 1 5 0 108.296 108.836 -0.540 0.003 0.516 H2 C4 #10 H3 5 1 5 0 109.558 108.836 0.722 0.006 0.516 S3 C5 #14 S4 16 3 15 0 124.865 124.329 0.536 0.006 0.981 S3 C5 #14 C2 16 3 30 1 119.779 117.695 2.084 0.093 0.991 S4 C5 #14 C2 15 3 30 1 115.331 113.753 1.578 0.055 1.026 S4 C6 #15 H4 15 1 5 0 109.067 109.609 -0.542 0.004 0.576 S4 C6 #15 H5 15 1 5 0 110.896 109.609 1.287 0.021 0.576 S4 C6 #15 H6 15 1 5 0 110.844 109.609 1.235 0.019 0.576 H4 C6 #15 H5 5 1 5 0 108.408 108.836 -0.428 0.002 0.516 H4 C6 #15 H6 5 1 5 0 108.197 108.836 -0.639 0.005 0.516 H5 C6 #15 H6 5 1 5 0 109.353 108.836 0.517 0.003 0.516 S5 C7 #19 H7 15 1 5 0 108.503 109.609 -1.106 0.016 0.576 S5 C7 #19 H8 15 1 5 0 111.624 109.609 2.015 0.051 0.576 S5 C7 #19 H9 15 1 5 0 111.551 109.609 1.942 0.047 0.576 H7 C7 #19 H8 5 1 5 0 107.755 108.836 -1.081 0.013 0.516 H7 C7 #19 H9 5 1 5 0 107.682 108.836 -1.154 0.015 0.516 H8 C7 #19 H9 5 1 5 0 109.566 108.836 0.730 0.006 0.516 S6 C8 #23 H10 15 1 5 0 108.509 109.609 -1.100 0.015 0.576 S6 C8 #23 H11 15 1 5 0 110.935 109.609 1.326 0.022 0.576 S6 C8 #23 H12 15 1 5 0 112.325 109.609 2.716 0.091 0.576 H10 C8 #23 H11 5 1 5 0 107.537 108.836 -1.299 0.019 0.516 H10 C8 #23 H12 5 1 5 0 107.770 108.836 -1.066 0.013 0.516 H11 C8 #23 H12 5 1 5 0 109.591 108.836 0.755 0.006 0.516 TOTAL ANGLE STRAIN ENERGY = 4.9302 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 30 15 20 4 74.395 0.967 0.002 0.001 0.300 C3 S1 #1 C1 20 15 30 4 74.395 0.967 0.016 0.011 0.300 C1 S2 #2 C4 30 15 1 0 98.881 3.268 0.010 0.025 0.300 C4 S2 #2 C1 1 15 30 0 98.881 3.268 0.003 0.006 0.300 C5 S4 #4 C6 3 15 1 0 100.084 2.758 0.006 0.012 0.300 C6 S4 #4 C5 1 15 3 0 100.084 2.758 0.002 0.003 0.300 C3 S5 #5 C7 20 15 1 0 99.513 4.600 0.052 0.179 0.300 C7 S5 #5 C3 1 15 20 0 99.513 4.600 0.002 0.007 0.300 C3 S6 #6 C8 20 15 1 0 101.626 6.713 0.026 0.129 0.300 C8 S6 #6 C3 1 15 20 0 101.626 6.713 0.000 -0.002 0.300 S1 C1 #7 S2 15 30 15 0 129.610 -1.108 0.002 -0.002 0.500 S2 C1 #7 S1 15 30 15 0 129.610 -1.108 0.010 -0.014 0.500 S1 C1 #7 C2 15 30 30 4 98.715 -2.187 0.002 -0.005 0.500 C2 C1 #7 S1 30 30 15 4 98.715 -2.187 -0.001 0.002 0.300 S2 C1 #7 C2 15 30 30 0 131.621 -0.607 0.010 -0.008 0.500 C2 C1 #7 S2 30 30 15 0 131.621 -0.607 -0.001 0.000 0.300 C1 C2 #8 C3 30 30 20 4 98.340 2.827 -0.001 -0.005 0.705 C3 C2 #8 C1 20 30 30 4 98.340 2.827 0.002 0.007 0.413 C1 C2 #8 C5 30 30 3 1 127.603 5.185 -0.001 -0.004 0.300 C5 C2 #8 C1 3 30 30 1 127.603 5.185 -0.002 -0.010 0.300 C3 C2 #8 C5 20 30 3 1 133.791 3.114 0.002 0.005 0.300 C5 C2 #8 C3 3 30 20 1 133.791 3.114 -0.002 -0.006 0.300 S1 C3 #9 S5 15 20 15 0 112.142 -1.906 0.016 -0.038 0.500 S5 C3 #9 S1 15 20 15 0 112.142 -1.906 0.052 -0.123 0.500 S1 C3 #9 S6 15 20 15 0 115.658 1.610 0.016 0.032 0.500 S6 C3 #9 S1 15 20 15 0 115.658 1.610 0.026 0.052 0.500 S1 C3 #9 C2 15 20 30 4 88.476 1.750 0.016 0.034 0.500 C2 C3 #9 S1 30 20 15 4 88.476 1.750 0.002 0.003 0.300 S5 C3 #9 S6 15 20 15 0 110.535 -3.513 0.052 -0.228 0.500 S6 C3 #9 S5 15 20 15 0 110.535 -3.513 0.026 -0.113 0.500 S5 C3 #9 C2 15 20 30 0 111.681 -3.787 0.052 -0.245 0.500 C2 C3 #9 S5 30 20 15 0 111.681 -3.787 0.002 -0.007 0.300 S6 C3 #9 C2 15 20 30 0 116.783 1.315 0.026 0.042 0.500 C2 C3 #9 S6 30 20 15 0 116.783 1.315 0.002 0.002 0.300 S2 C4 #10 H1 15 1 5 0 108.978 -0.631 0.003 -0.001 0.255 H1 C4 #10 S2 5 1 15 0 108.978 -0.631 0.000 0.000 0.018 S2 C4 #10 H2 15 1 5 0 110.966 1.357 0.003 0.002 0.255 H2 C4 #10 S2 5 1 15 0 110.966 1.357 0.000 0.000 0.018 S2 C4 #10 H3 15 1 5 0 110.840 1.231 0.003 0.002 0.255 H3 C4 #10 S2 5 1 15 0 110.840 1.231 0.001 0.000 0.018 H1 C4 #10 H2 5 1 5 0 108.120 -0.716 0.000 0.000 0.115 H2 C4 #10 H1 5 1 5 0 108.120 -0.716 0.000 0.000 0.115 H1 C4 #10 H3 5 1 5 0 108.296 -0.540 0.000 0.000 0.115 H3 C4 #10 H1 5 1 5 0 108.296 -0.540 0.001 0.000 0.115 H2 C4 #10 H3 5 1 5 0 109.558 0.722 0.000 0.000 0.115 H3 C4 #10 H2 5 1 5 0 109.558 0.722 0.001 0.000 0.115 S3 C5 #14 S4 16 3 15 0 124.865 0.536 0.003 0.002 0.500 S4 C5 #14 S3 15 3 16 0 124.865 0.536 0.006 0.004 0.500 S3 C5 #14 C2 16 3 30 2 119.779 2.084 0.003 0.008 0.500 C2 C5 #14 S3 30 3 16 2 119.779 2.084 -0.002 -0.004 0.300 S4 C5 #14 C2 15 3 30 2 115.331 1.578 0.006 0.012 0.500 C2 C5 #14 S4 30 3 15 2 115.331 1.578 -0.002 -0.003 0.300 S4 C6 #15 H4 15 1 5 0 109.067 -0.542 0.002 -0.001 0.255 H4 C6 #15 S4 5 1 15 0 109.067 -0.542 0.000 0.000 0.018 S4 C6 #15 H5 15 1 5 0 110.896 1.287 0.002 0.001 0.255 H5 C6 #15 S4 5 1 15 0 110.896 1.287 0.000 0.000 0.018 S4 C6 #15 H6 15 1 5 0 110.844 1.235 0.002 0.001 0.255 H6 C6 #15 S4 5 1 15 0 110.844 1.235 0.000 0.000 0.018 H4 C6 #15 H5 5 1 5 0 108.408 -0.428 0.000 0.000 0.115 H5 C6 #15 H4 5 1 5 0 108.408 -0.428 0.000 0.000 0.115 H4 C6 #15 H6 5 1 5 0 108.197 -0.639 0.000 0.000 0.115 H6 C6 #15 H4 5 1 5 0 108.197 -0.639 0.000 0.000 0.115 H5 C6 #15 H6 5 1 5 0 109.353 0.517 0.000 0.000 0.115 H6 C6 #15 H5 5 1 5 0 109.353 0.517 0.000 0.000 0.115 S5 C7 #19 H7 15 1 5 0 108.503 -1.106 0.002 -0.002 0.255 H7 C7 #19 S5 5 1 15 0 108.503 -1.106 0.001 0.000 0.018 S5 C7 #19 H8 15 1 5 0 111.624 2.015 0.002 0.003 0.255 H8 C7 #19 S5 5 1 15 0 111.624 2.015 -0.001 0.000 0.018 S5 C7 #19 H9 15 1 5 0 111.551 1.942 0.002 0.003 0.255 H9 C7 #19 S5 5 1 15 0 111.551 1.942 -0.001 0.000 0.018 H7 C7 #19 H8 5 1 5 0 107.755 -1.081 0.001 0.000 0.115 H8 C7 #19 H7 5 1 5 0 107.755 -1.081 -0.001 0.000 0.115 H7 C7 #19 H9 5 1 5 0 107.682 -1.154 0.001 0.000 0.115 H9 C7 #19 H7 5 1 5 0 107.682 -1.154 -0.001 0.000 0.115 H8 C7 #19 H9 5 1 5 0 109.566 0.730 -0.001 0.000 0.115 H9 C7 #19 H8 5 1 5 0 109.566 0.730 -0.001 0.000 0.115 S6 C8 #23 H10 15 1 5 0 108.509 -1.100 0.000 0.000 0.255 H10 C8 #23 S6 5 1 15 0 108.509 -1.100 0.001 0.000 0.018 S6 C8 #23 H11 15 1 5 0 110.935 1.326 0.000 0.000 0.255 H11 C8 #23 S6 5 1 15 0 110.935 1.326 0.000 0.000 0.018 S6 C8 #23 H12 15 1 5 0 112.325 2.716 0.000 -0.001 0.255 H12 C8 #23 S6 5 1 15 0 112.325 2.716 -0.002 0.000 0.018 H10 C8 #23 H11 5 1 5 0 107.537 -1.299 0.001 0.000 0.115 H11 C8 #23 H10 5 1 5 0 107.537 -1.299 0.000 0.000 0.115 H10 C8 #23 H12 5 1 5 0 107.770 -1.066 0.001 0.000 0.115 H12 C8 #23 H10 5 1 5 0 107.770 -1.066 -0.002 0.000 0.115 H11 C8 #23 H12 5 1 5 0 109.591 0.755 0.000 0.000 0.115 H12 C8 #23 H11 5 1 5 0 109.591 0.755 -0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2297 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 S2 C2 #8 15 30 15 30 -2.446 0.001 0.010 S1 C1 C2 S2 #2 15 30 30 15 1.906 0.001 0.010 S2 C1 C2 S1 #1 15 30 30 15 -2.521 0.001 0.010 C1 C2 C3 C5 #14 30 30 20 3 -4.194 0.004 0.010 C1 C2 C5 C3 #9 30 30 3 20 5.241 0.006 0.010 C3 C2 C5 C1 #7 20 30 3 30 -5.753 0.007 0.010 S3 C5 S4 C2 #8 16 3 15 30 1.655 0.008 0.130 S3 C5 C2 S4 #4 16 3 30 15 -1.565 0.007 0.130 S4 C5 C2 S3 #3 15 3 30 16 1.502 0.006 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0418 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #7 S2 #2 C4 15 30 15 1 0 -51.322 0.867 0.000 1.423 0.000 S1 C1 #7 C2 #8 C3 15 30 30 20 4 2.345 0.003 0.000 1.800 0.000 S1 C1 #7 C2 #8 C5 15 30 30 3 0 177.048 0.032 0.000 12.000 0.000 S1 C3 #9 S5 #5 C7 15 20 15 1 0 -66.384 0.009 0.000 0.000 0.336 S1 C3 #9 S6 #6 C8 15 20 15 1 0 -44.586 0.052 0.000 0.000 0.336 S1 C3 #9 C2 #8 C1 15 20 30 30 4 -2.186 0.000 0.000 0.000 0.000 S1 C3 #9 C2 #8 C5 15 20 30 3 2 -176.371 0.000 0.000 0.000 0.000 S2 C1 #7 S1 #1 C3 15 30 15 20 0 -179.504 0.000 0.000 1.423 0.000 S2 C1 #7 C2 #8 C3 15 30 30 20 0 179.795 0.000 0.000 12.000 0.000 S2 C1 #7 C2 #8 C5 15 30 30 3 0 -5.502 0.110 0.000 12.000 0.000 S3 C5 #14 S4 #4 C6 16 3 15 1 0 65.687 1.182 0.000 1.423 0.000 S3 C5 #14 C2 #8 C1 16 3 30 30 1 105.266 1.675 0.000 1.800 0.000 S3 C5 #14 C2 #8 C3 16 3 30 20 1 -82.003 1.765 0.000 1.800 0.000 S4 C5 #14 C2 #8 C1 15 3 30 30 1 -73.003 1.646 0.000 1.800 0.000 S4 C5 #14 C2 #8 C3 15 3 30 20 1 99.728 1.749 0.000 1.800 0.000 S5 C3 #9 S1 #1 C1 15 20 15 30 0 -111.101 0.318 0.000 0.000 0.336 S5 C3 #9 S6 #6 C8 15 20 15 1 0 -173.374 0.010 0.000 0.000 0.336 S5 C3 #9 C2 #8 C1 15 20 30 30 0 111.090 0.000 0.000 0.000 0.000 S5 C3 #9 C2 #8 C5 15 20 30 3 2 -63.095 0.000 0.000 0.000 0.000 S6 C3 #9 S1 #1 C1 15 20 15 30 0 120.903 0.336 0.000 0.000 0.336 S6 C3 #9 S5 #5 C7 15 20 15 1 0 64.280 0.004 0.000 0.000 0.336 S6 C3 #9 C2 #8 C1 15 20 30 30 0 -120.336 0.000 0.000 0.000 0.000 S6 C3 #9 C2 #8 C5 15 20 30 3 2 65.479 0.000 0.000 0.000 0.000 C1 S1 #1 C3 #9 C2 30 15 20 30 4 1.739 0.335 0.000 0.000 0.336 C1 S2 #2 C4 #10 H1 30 15 1 5 0 -173.534 0.011 0.000 0.000 0.400 C1 S2 #2 C4 #10 H2 30 15 1 5 0 67.520 0.015 0.000 0.000 0.400 C1 S2 #2 C4 #10 H3 30 15 1 5 0 -54.448 0.008 0.000 0.000 0.400 C2 C1 #7 S1 #1 C3 30 30 15 20 4 -1.978 0.002 0.000 1.423 0.000 C2 C1 #7 S2 #2 C4 30 30 15 1 0 131.950 0.787 0.000 1.423 0.000 C2 C3 #9 S5 #5 C7 30 20 15 1 0 -163.904 0.056 0.000 0.000 0.336 C2 C3 #9 S6 #6 C8 30 20 15 1 0 57.503 0.001 0.000 0.000 0.336 C2 C5 #14 S4 #4 C6 30 3 15 1 2 -116.144 1.147 0.000 1.423 0.000 C3 S5 #5 C7 #19 H7 20 15 1 5 0 177.301 0.002 0.000 0.000 0.400 C3 S5 #5 C7 #19 H8 20 15 1 5 0 58.708 0.000 0.000 0.000 0.400 C3 S5 #5 C7 #19 H9 20 15 1 5 0 -64.240 0.005 0.000 0.000 0.400 C3 S6 #6 C8 #23 H10 20 15 1 5 0 -170.412 0.025 0.000 0.000 0.400 C3 S6 #6 C8 #23 H11 20 15 1 5 0 71.664 0.036 0.000 0.000 0.400 C3 S6 #6 C8 #23 H12 20 15 1 5 0 -51.373 0.020 0.000 0.000 0.400 C5 S4 #4 C6 #15 H4 3 15 1 5 0 171.308 0.020 0.000 0.000 0.400 C5 S4 #4 C6 #15 H5 3 15 1 5 0 51.994 0.017 0.000 0.000 0.400 C5 S4 #4 C6 #15 H6 3 15 1 5 0 -69.669 0.025 0.000 0.000 0.400 TOTAL TORSION STRAIN ENERGY = 12.2733 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -51.226 7.108 36.748 -29.640 -69.470 11.137 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S3 #3 S1 #1 4.901 -0.219 0.094 -0.313 7.315 4.529 0.263 S3 #3 S2 #2 4.400 -0.255 0.379 -0.635 8.507 4.529 0.263 S4 #4 S1 #1 4.777 -0.214 0.084 -0.298 7.324 4.369 0.268 S4 #4 S2 #2 3.924 -0.056 1.025 -1.081 9.301 4.369 0.268 S5 #5 S2 #2 5.095 -0.159 0.036 -0.195 8.656 4.369 0.268 S5 #5 S3 #3 4.819 -0.232 0.118 -0.349 11.584 4.529 0.263 S5 #5 S4 #4 3.980 -0.124 0.861 -0.985 13.664 4.369 0.268 S6 #6 S2 #2 5.259 -0.135 0.023 -0.158 8.387 4.369 0.268 S6 #6 S3 #3 3.947 0.150 1.437 -1.287 14.113 4.529 0.263 S6 #6 S4 #4 5.147 -0.151 0.031 -0.183 10.597 4.369 0.268 C1 #7 S3 #3 3.707 0.356 1.204 -0.848 -3.526 4.459 0.128 C1 #7 S4 #4 3.448 0.722 1.820 -1.099 -3.699 4.286 0.134 C1 #7 S5 #5 3.493 0.566 1.576 -1.010 -4.399 4.286 0.134 C1 #7 S6 #6 3.623 0.244 1.041 -0.797 -4.243 4.286 0.134 C3 #9 S2 #2 3.898 -0.096 0.308 -0.404 -14.931 4.180 0.128 C3 #9 S3 #3 3.743 0.147 0.796 -0.649 -19.688 4.372 0.118 C3 #9 S4 #4 3.864 -0.084 0.344 -0.428 -18.625 4.180 0.128 C4 #10 S1 #1 3.429 0.477 1.405 -0.928 -4.726 4.180 0.128 C4 #10 S4 #4 4.725 -0.089 0.026 -0.115 -5.934 4.180 0.128 C4 #10 C2 #8 3.882 -0.060 0.123 -0.183 -3.045 4.075 0.067 H1 #11 C1 #7 3.671 -0.024 0.037 -0.061 0.000 3.793 0.025 H2 #12 S1 #1 3.131 0.283 0.671 -0.388 0.000 3.929 0.044 H2 #12 C1 #7 2.958 0.221 0.468 -0.247 0.000 3.793 0.025 H3 #13 S1 #1 3.507 -0.004 0.183 -0.187 0.000 3.929 0.044 H3 #13 S4 #4 4.249 -0.037 0.016 -0.053 0.000 3.929 0.044 H3 #13 C1 #7 2.835 0.400 0.723 -0.323 0.000 3.793 0.025 H3 #13 C2 #8 3.781 -0.025 0.026 -0.050 0.000 3.793 0.025 C5 #14 S1 #1 3.810 -0.053 0.434 -0.487 -10.961 4.198 0.129 C5 #14 S2 #2 3.399 0.619 1.638 -1.019 -12.823 4.198 0.129 C5 #14 S5 #5 3.583 0.177 0.902 -0.725 -18.140 4.198 0.129 C5 #14 S6 #6 3.697 0.032 0.624 -0.592 -17.588 4.198 0.129 C6 #15 S3 #3 3.489 0.733 1.754 -1.021 -6.150 4.372 0.118 C6 #15 S5 #5 4.107 -0.127 0.161 -0.288 -8.213 4.180 0.128 C6 #15 C2 #8 3.780 -0.046 0.171 -0.217 -3.126 4.075 0.067 C6 #15 C3 #9 4.483 -0.045 0.012 -0.058 13.293 3.938 0.068 H4 #16 S3 #3 4.543 -0.031 0.012 -0.043 0.000 4.159 0.038 H4 #16 C5 #14 3.699 -0.027 0.022 -0.049 0.000 3.633 0.027 H5 #17 S3 #3 3.639 0.017 0.198 -0.181 0.000 4.159 0.038 H5 #17 S5 #5 3.327 0.078 0.341 -0.263 0.000 3.929 0.044 H5 #17 C2 #8 3.595 -0.021 0.048 -0.070 0.000 3.793 0.025 H5 #17 C5 #14 2.850 0.226 0.491 -0.265 0.000 3.633 0.027 H6 #18 S3 #3 3.219 0.383 0.783 -0.400 0.000 4.159 0.038 H6 #18 C5 #14 3.010 0.083 0.269 -0.186 0.000 3.633 0.027 C7 #19 S1 #1 3.442 0.439 1.344 -0.905 -4.707 4.180 0.128 C7 #19 S6 #6 3.383 0.618 1.629 -1.011 -7.458 4.180 0.128 C7 #19 C1 #7 4.563 -0.048 0.015 -0.063 2.318 4.075 0.067 C7 #19 C2 #8 4.171 -0.065 0.049 -0.114 -2.836 4.075 0.067 H7 #20 S6 #6 4.386 -0.033 0.011 -0.043 0.000 3.929 0.044 H7 #20 C3 #9 3.794 -0.026 0.014 -0.040 0.000 3.599 0.028 H8 #21 S1 #1 2.967 0.633 1.181 -0.549 0.000 3.929 0.044 H8 #21 S6 #6 3.713 -0.038 0.091 -0.129 0.000 3.929 0.044 H8 #21 C3 #9 2.974 0.090 0.284 -0.194 0.000 3.599 0.028 H9 #22 S1 #1 3.849 -0.044 0.058 -0.102 0.000 3.929 0.044 H9 #22 S6 #6 2.945 0.699 1.274 -0.575 0.000 3.929 0.044 H9 #22 C3 #9 3.026 0.060 0.233 -0.173 0.000 3.599 0.028 C8 #23 S1 #1 3.277 1.061 2.303 -1.242 -4.941 4.180 0.128 C8 #23 S2 #2 4.877 -0.076 0.017 -0.093 -4.650 4.180 0.128 C8 #23 S3 #3 4.019 -0.069 0.340 -0.409 -7.133 4.372 0.118 C8 #23 S5 #5 4.538 -0.105 0.044 -0.149 -5.581 4.180 0.128 C8 #23 C1 #7 3.604 0.009 0.305 -0.296 2.926 4.075 0.067 C8 #23 C2 #8 3.277 0.361 0.908 -0.547 -3.598 4.075 0.067 C8 #23 C5 #14 4.127 -0.064 0.040 -0.104 10.826 3.961 0.068 H10 #24 S1 #1 4.352 -0.034 0.012 -0.045 0.000 3.929 0.044 H10 #24 S3 #3 4.470 -0.032 0.015 -0.047 0.000 4.159 0.038 H10 #24 C3 #9 3.798 -0.025 0.014 -0.039 0.000 3.599 0.028 H11 #25 S1 #1 2.964 0.641 1.192 -0.552 0.000 3.929 0.044 H11 #25 C1 #7 3.664 -0.023 0.038 -0.062 0.000 3.793 0.025 H11 #25 C2 #8 3.702 -0.024 0.033 -0.058 0.000 3.793 0.025 H11 #25 C3 #9 3.122 0.020 0.162 -0.142 0.000 3.599 0.028 H12 #26 S1 #1 3.344 0.067 0.321 -0.254 0.000 3.929 0.044 H12 #26 S2 #2 4.172 -0.040 0.021 -0.060 0.000 3.929 0.044 H12 #26 S3 #3 3.268 0.304 0.667 -0.363 0.000 4.159 0.038 H12 #26 C1 #7 3.141 0.075 0.242 -0.167 0.000 3.793 0.025 H12 #26 C2 #8 2.857 0.361 0.668 -0.308 0.000 3.793 0.025 H12 #26 C3 #9 2.954 0.103 0.305 -0.202 0.000 3.599 0.028 H12 #26 C5 #14 3.511 -0.026 0.042 -0.069 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-AMINO-1,5-DIMETHYLIMIDAZO(4,5-C)-1,2,6-THIADIAZINE 2,2-DI 981051421 New Structure Name/Conformational Index: VEDTED RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 7 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 4 SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N N1 #2 N=C C1 #3 C=N N2 #4 NPYL C2 #5 C5A N3 #6 N5B N4 #7 NSO2 C3 #8 C5B C4 #9 C5A O1 #10 O2S O2 #11 O2S N5 #12 NC=N C5 #13 CR C6 #14 CR H1 #15 HC H2 #16 HNCN H3 #17 HNCN H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 N1 #2 9 C1 #3 3 N2 #4 39 C2 #5 63 N3 #6 66 N4 #7 43 C3 #8 64 C4 #9 63 O1 #10 32 O2 #11 32 N5 #12 40 C5 #13 1 C6 #14 1 H1 #15 5 H2 #16 28 H3 #17 28 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N1 #2 0.000 C1 #3 0.000 N2 #4 0.000 C2 #5 0.000 N3 #6 0.000 N4 #7 0.000 C3 #8 0.000 C4 #9 0.000 O1 #10 0.000 O2 #11 0.000 N5 #12 0.000 C5 #13 0.000 C6 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.626 N1 #2 -0.638 C1 #3 0.585 N2 #4 0.048 C2 #5 0.037 N3 #6 -0.565 N4 #7 -0.639 C3 #8 0.372 C4 #9 -0.237 O1 #10 -0.650 O2 #11 -0.650 N5 #12 -0.850 C5 #13 0.256 C6 #14 0.356 H1 #15 0.150 H2 #16 0.400 H3 #17 0.400 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -201.69885 Bond Stretching 0.40330 Angle Bending 8.98357 Out-of-Plane Bending -1.07996 Stretch-Bend -0.21241 Bond Torsion Rotatable Bonds 4.10396 Ring Bonds 7.14448 Total Torsion 11.24845 Nonbonded vdW Repulsion 33.96867 vdW Attraction -21.45031 Net vdW 12.51836 Electrostatic -233.56015 RMS gradient = 3.33E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 N1 #2 18 9 0 1.627 1.626 0.001 0.000 4.465 S1 #1 N4 #7 18 43 0 1.692 1.710 -0.018 0.077 3.301 S1 #1 O1 #10 18 32 0 1.451 1.450 0.001 0.000 10.748 S1 #1 O2 #11 18 32 0 1.450 1.450 0.000 0.000 10.748 N1 #2 C1 #3 9 3 0 1.298 1.290 0.008 0.041 10.077 C1 #3 C4 #9 3 63 1 1.437 1.423 0.014 0.071 5.468 C1 #3 N5 #12 3 40 0 1.373 1.370 0.003 0.004 6.110 N2 #4 C2 #5 39 63 0 1.369 1.364 0.005 0.011 6.301 N2 #4 C4 #9 39 63 0 1.372 1.364 0.008 0.025 6.301 N2 #4 C5 #13 39 1 0 1.441 1.445 -0.004 0.006 6.114 C2 #5 N3 #6 63 66 0 1.314 1.313 0.001 0.001 8.326 C2 #5 H1 #15 63 5 0 1.083 1.080 0.003 0.004 5.531 N3 #6 C3 #8 66 64 0 1.365 1.369 -0.004 0.005 4.456 N4 #7 C3 #8 43 64 0 1.382 1.399 -0.017 0.117 5.389 N4 #7 C6 #14 43 1 0 1.463 1.472 -0.009 0.024 3.971 C3 #8 C4 #9 64 63 0 1.375 1.377 -0.002 0.002 7.118 N5 #12 H2 #16 40 28 0 1.013 1.018 -0.005 0.011 6.576 N5 #12 H3 #17 40 28 0 1.018 1.018 0.000 0.000 6.576 C5 #13 H4 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #13 H5 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #13 H6 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #14 H7 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #14 H8 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #14 H9 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.4033 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 S1 #1 N4 9 18 43 0 109.626 109.227 0.399 0.005 1.323 N1 S1 #1 O1 9 18 32 0 107.652 109.945 -2.293 0.185 1.583 N1 S1 #1 O2 9 18 32 0 107.516 109.945 -2.429 0.208 1.583 N4 S1 #1 O1 43 18 32 0 106.579 108.548 -1.969 0.135 1.569 N4 S1 #1 O2 43 18 32 0 106.239 108.548 -2.309 0.186 1.569 O1 S1 #1 O2 32 18 32 0 119.020 120.924 -1.904 0.126 1.569 S1 N1 #2 C1 18 9 3 0 120.856 114.743 6.113 0.945 1.205 N1 C1 #3 C4 9 3 63 1 121.545 120.054 1.491 0.048 1.004 N1 C1 #3 N5 9 3 40 0 115.823 128.078 -12.255 3.016 0.844 C4 C1 #3 N5 63 3 40 1 122.615 126.089 -3.474 0.241 0.888 C2 N2 #4 C4 63 39 63 0 107.502 109.599 -2.097 0.113 1.152 C2 N2 #4 C5 63 39 1 0 124.883 123.380 1.503 0.042 0.854 C4 N2 #4 C5 63 39 1 0 127.546 123.380 4.166 0.315 0.854 N2 C2 #5 N3 39 63 66 0 111.635 110.865 0.770 0.013 1.012 N2 C2 #5 H1 39 63 5 0 123.022 121.127 1.895 0.048 0.617 N3 C2 #5 H1 66 63 5 0 125.340 125.134 0.206 0.001 0.643 C2 N3 #6 C3 63 66 64 0 104.806 103.779 1.027 0.028 1.206 S1 N4 #7 C3 18 43 64 0 114.399 116.279 -1.880 0.087 1.108 S1 N4 #7 C6 18 43 1 0 116.869 115.011 1.858 0.083 1.116 C3 N4 #7 C6 64 43 1 0 120.592 116.188 4.404 0.422 1.025 N3 C3 #8 N4 66 64 43 0 125.357 123.409 1.948 0.083 1.017 N3 C3 #8 C4 66 64 63 0 111.716 111.621 0.095 0.000 1.038 N4 C3 #8 C4 43 64 63 0 122.921 126.749 -3.828 0.292 0.885 C1 C4 #9 N2 3 63 39 1 131.343 125.395 5.948 0.669 0.900 C1 C4 #9 C3 3 63 64 1 124.378 130.065 -5.687 0.565 0.766 N2 C4 #9 C3 39 63 64 0 104.269 107.255 -2.986 0.162 0.813 C1 N5 #12 H2 3 40 28 0 114.338 114.808 -0.470 0.003 0.700 C1 N5 #12 H3 3 40 28 0 110.228 114.808 -4.580 0.332 0.700 H2 N5 #12 H3 28 40 28 0 110.299 109.160 1.139 0.016 0.560 N2 C5 #13 H4 39 1 5 0 109.500 106.299 3.201 0.178 0.811 N2 C5 #13 H5 39 1 5 0 108.445 106.299 2.146 0.081 0.811 N2 C5 #13 H6 39 1 5 0 108.927 106.299 2.628 0.121 0.811 H4 C5 #13 H5 5 1 5 0 109.650 108.836 0.814 0.007 0.516 H4 C5 #13 H6 5 1 5 0 109.257 108.836 0.421 0.002 0.516 H5 C5 #13 H6 5 1 5 0 111.038 108.836 2.202 0.054 0.516 N4 C6 #14 H7 43 1 5 0 110.802 109.083 1.719 0.044 0.692 N4 C6 #14 H8 43 1 5 0 111.112 109.083 2.029 0.062 0.692 N4 C6 #14 H9 43 1 5 0 110.193 109.083 1.110 0.019 0.692 H7 C6 #14 H8 5 1 5 0 108.946 108.836 0.110 0.000 0.516 H7 C6 #14 H9 5 1 5 0 108.816 108.836 -0.020 0.000 0.516 H8 C6 #14 H9 5 1 5 0 106.862 108.836 -1.974 0.045 0.516 TOTAL ANGLE STRAIN ENERGY = 8.9836 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 S1 #1 N4 9 18 43 0 109.626 0.399 0.001 0.000 0.300 N4 S1 #1 N1 43 18 9 0 109.626 0.399 -0.018 -0.005 0.300 N1 S1 #1 O1 9 18 32 0 107.652 -2.293 0.001 -0.001 0.300 O1 S1 #1 N1 32 18 9 0 107.652 -2.293 0.001 -0.001 0.300 N1 S1 #1 O2 9 18 32 0 107.516 -2.429 0.001 -0.001 0.300 O2 S1 #1 N1 32 18 9 0 107.516 -2.429 0.000 -0.001 0.300 N4 S1 #1 O1 43 18 32 0 106.579 -1.969 -0.018 0.025 0.281 O1 S1 #1 N4 32 18 43 0 106.579 -1.969 0.001 -0.001 0.384 N4 S1 #1 O2 43 18 32 0 106.239 -2.309 -0.018 0.029 0.281 O2 S1 #1 N4 32 18 43 0 106.239 -2.309 0.000 -0.001 0.384 O1 S1 #1 O2 32 18 32 0 119.020 -1.904 0.001 -0.001 0.404 O2 S1 #1 O1 32 18 32 0 119.020 -1.904 0.000 -0.001 0.404 S1 N1 #2 C1 18 9 3 0 120.856 6.113 0.001 0.005 0.500 C1 N1 #2 S1 3 9 18 0 120.856 6.113 0.008 0.035 0.300 N1 C1 #3 C4 9 3 63 2 121.545 1.491 0.008 0.008 0.300 C4 C1 #3 N1 63 3 9 2 121.545 1.491 0.014 0.015 0.300 N1 C1 #3 N5 9 3 40 0 115.823 -12.255 0.008 -0.158 0.680 N5 C1 #3 N1 40 3 9 0 115.823 -12.255 0.003 -0.025 0.260 C4 C1 #3 N5 63 3 40 2 122.615 -3.474 0.014 -0.036 0.300 N5 C1 #3 C4 40 3 63 2 122.615 -3.474 0.003 -0.008 0.300 C2 N2 #4 C4 63 39 63 0 107.502 -2.097 0.005 -0.012 0.469 C4 N2 #4 C2 63 39 63 0 107.502 -2.097 0.008 -0.019 0.469 C2 N2 #4 C5 63 39 1 0 124.883 1.503 0.005 0.009 0.500 C5 N2 #4 C2 1 39 63 0 124.883 1.503 -0.004 -0.004 0.313 C4 N2 #4 C5 63 39 1 0 127.546 4.166 0.008 0.040 0.500 C5 N2 #4 C4 1 39 63 0 127.546 4.166 -0.004 -0.012 0.313 N2 C2 #5 N3 39 63 66 0 111.635 0.770 0.005 0.004 0.436 N3 C2 #5 N2 66 63 39 0 111.635 0.770 0.001 0.001 0.525 N2 C2 #5 H1 39 63 5 0 123.022 1.895 0.005 0.015 0.654 H1 C2 #5 N2 5 63 39 0 123.022 1.895 0.003 0.000 0.009 N3 C2 #5 H1 66 63 5 0 125.340 0.206 0.001 0.000 0.464 H1 C2 #5 N3 5 63 66 0 125.340 0.206 0.003 0.000 0.110 C2 N3 #6 C3 63 66 64 0 104.806 1.027 0.001 0.001 0.213 C3 N3 #6 C2 64 66 63 0 104.806 1.027 -0.004 0.002 -0.173 S1 N4 #7 C3 18 43 64 0 114.399 -1.880 -0.018 0.042 0.500 C3 N4 #7 S1 64 43 18 0 114.399 -1.880 -0.017 0.024 0.300 S1 N4 #7 C6 18 43 1 0 116.869 1.858 -0.018 -0.041 0.500 C6 N4 #7 S1 1 43 18 0 116.869 1.858 -0.009 -0.013 0.300 C3 N4 #7 C6 64 43 1 0 120.592 4.404 -0.017 -0.057 0.300 C6 N4 #7 C3 1 43 64 0 120.592 4.404 -0.009 -0.030 0.300 N3 C3 #8 N4 66 64 43 0 125.357 1.948 -0.004 -0.006 0.300 N4 C3 #8 N3 43 64 66 0 125.357 1.948 -0.017 -0.025 0.300 N3 C3 #8 C4 66 64 63 0 111.716 0.095 -0.004 0.000 0.078 C4 C3 #8 N3 63 64 66 0 111.716 0.095 -0.002 0.000 0.171 N4 C3 #8 C4 43 64 63 0 122.921 -3.828 -0.017 0.049 0.300 C4 C3 #8 N4 63 64 43 0 122.921 -3.828 -0.002 0.006 0.300 C1 C4 #9 N2 3 63 39 1 131.343 5.948 0.014 0.061 0.300 N2 C4 #9 C1 39 63 3 1 131.343 5.948 0.008 0.034 0.300 C1 C4 #9 C3 3 63 64 1 124.378 -5.687 0.014 -0.058 0.300 C3 C4 #9 C1 64 63 3 1 124.378 -5.687 -0.002 0.009 0.300 N2 C4 #9 C3 39 63 64 0 104.269 -2.986 0.008 -0.024 0.422 C3 C4 #9 N2 64 63 39 0 104.269 -2.986 -0.002 0.006 0.409 C1 N5 #12 H2 3 40 28 0 114.338 -0.470 0.003 -0.001 0.228 H2 N5 #12 C1 28 40 3 0 114.338 -0.470 -0.005 0.001 0.104 C1 N5 #12 H3 3 40 28 0 110.228 -4.580 0.003 -0.008 0.228 H3 N5 #12 C1 28 40 3 0 110.228 -4.580 0.000 0.000 0.104 H2 N5 #12 H3 28 40 28 0 110.299 1.139 -0.005 -0.001 0.094 H3 N5 #12 H2 28 40 28 0 110.299 1.139 0.000 0.000 0.094 N2 C5 #13 H4 39 1 5 0 109.500 3.201 -0.004 -0.019 0.607 H4 C5 #13 N2 5 1 39 0 109.500 3.201 0.000 0.000 0.092 N2 C5 #13 H5 39 1 5 0 108.445 2.146 -0.004 -0.012 0.607 H5 C5 #13 N2 5 1 39 0 108.445 2.146 0.000 0.000 0.092 N2 C5 #13 H6 39 1 5 0 108.927 2.628 -0.004 -0.015 0.607 H6 C5 #13 N2 5 1 39 0 108.927 2.628 0.000 0.000 0.092 H4 C5 #13 H5 5 1 5 0 109.650 0.814 0.000 0.000 0.115 H5 C5 #13 H4 5 1 5 0 109.650 0.814 0.000 0.000 0.115 H4 C5 #13 H6 5 1 5 0 109.257 0.421 0.000 0.000 0.115 H6 C5 #13 H4 5 1 5 0 109.257 0.421 0.000 0.000 0.115 H5 C5 #13 H6 5 1 5 0 111.038 2.202 0.000 0.000 0.115 H6 C5 #13 H5 5 1 5 0 111.038 2.202 0.000 0.000 0.115 N4 C6 #14 H7 43 1 5 0 110.802 1.719 -0.009 -0.012 0.300 H7 C6 #14 N4 5 1 43 0 110.802 1.719 0.001 0.001 0.100 N4 C6 #14 H8 43 1 5 0 111.112 2.029 -0.009 -0.014 0.300 H8 C6 #14 N4 5 1 43 0 111.112 2.029 0.001 0.001 0.100 N4 C6 #14 H9 43 1 5 0 110.193 1.110 -0.009 -0.008 0.300 H9 C6 #14 N4 5 1 43 0 110.193 1.110 0.002 0.001 0.100 H7 C6 #14 H8 5 1 5 0 108.946 0.110 0.001 0.000 0.115 H8 C6 #14 H7 5 1 5 0 108.946 0.110 0.001 0.000 0.115 H7 C6 #14 H9 5 1 5 0 108.816 -0.020 0.001 0.000 0.115 H9 C6 #14 H7 5 1 5 0 108.816 -0.020 0.002 0.000 0.115 H8 C6 #14 H9 5 1 5 0 106.862 -1.974 0.001 -0.001 0.115 H9 C6 #14 H8 5 1 5 0 106.862 -1.974 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2124 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C4 N5 #12 9 3 63 40 1.321 0.005 0.130 N1 C1 N5 C4 #9 9 3 40 63 -1.251 0.004 0.130 C4 C1 N5 N1 #2 63 3 40 9 1.337 0.005 0.130 C2 N2 C4 C5 #13 63 39 63 1 2.326 0.001 0.012 C2 N2 C5 C4 #9 63 39 1 63 -2.704 0.002 0.012 C4 N2 C5 C2 #5 63 39 1 63 2.798 0.002 0.012 N2 C2 N3 H1 #15 39 63 66 5 -0.493 0.000 0.068 N2 C2 H1 N3 #6 39 63 5 66 0.546 0.000 0.068 N3 C2 H1 N2 #4 66 63 5 39 -0.561 0.000 0.068 S1 N4 C3 C6 #14 18 43 64 1 27.436 0.000 0.000 S1 N4 C6 C3 #8 18 43 1 64 -28.060 0.000 0.000 C3 N4 C6 S1 #1 64 43 1 18 29.174 0.000 0.000 N3 C3 N4 C4 #9 66 64 43 63 -0.769 0.001 0.040 N3 C3 C4 N4 #7 66 64 63 43 0.675 0.000 0.040 N4 C3 C4 N3 #6 43 64 63 66 -0.747 0.000 0.040 C1 C4 N2 C3 #8 3 63 39 64 1.085 0.001 0.050 C1 C4 C3 N2 #4 3 63 64 39 -0.987 0.001 0.050 N2 C4 C3 C1 #3 39 63 64 3 0.840 0.001 0.050 C1 N5 H2 H3 #17 3 40 28 28 50.297 -0.388 -0.007 C1 N5 H3 H2 #16 3 40 28 28 -48.336 -0.359 -0.007 H2 N5 H3 C1 #3 28 40 28 3 48.366 -0.359 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.0800 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 N1 #2 C1 #3 C4 18 9 3 63 0 -1.935 0.018 0.000 16.000 0.000 S1 N1 #2 C1 #3 N5 18 9 3 40 0 179.533 0.001 0.000 16.000 0.000 S1 N4 #7 C3 #8 N3 18 43 64 66 0 -161.760 0.353 0.000 3.600 0.000 S1 N4 #7 C3 #8 C4 18 43 64 63 0 19.156 0.388 0.000 3.600 0.000 S1 N4 #7 C6 #14 H7 18 43 1 5 0 82.229 -0.699 0.357 -0.918 0.000 S1 N4 #7 C6 #14 H8 18 43 1 5 0 -39.035 -0.047 0.357 -0.918 0.000 S1 N4 #7 C6 #14 H9 18 43 1 5 0 -157.284 -0.123 0.357 -0.918 0.000 N1 S1 #1 N4 #7 C3 9 18 43 64 0 -27.772 0.195 0.000 0.000 0.350 N1 S1 #1 N4 #7 C6 9 18 43 1 0 -176.673 0.003 0.000 0.000 0.350 N1 C1 #3 C4 #9 N2 9 3 63 39 1 167.318 0.120 0.000 2.500 0.000 N1 C1 #3 C4 #9 C3 9 3 63 64 1 -11.367 0.097 0.000 2.500 0.000 N1 C1 #3 N5 #12 H2 9 3 40 28 0 132.920 2.211 1.496 4.369 -0.417 N1 C1 #3 N5 #12 H3 9 3 40 28 0 7.997 1.174 1.496 4.369 -0.417 C1 N1 #2 S1 #1 N4 3 9 18 43 0 20.021 0.000 0.000 0.000 0.000 C1 N1 #2 S1 #1 O1 3 9 18 32 0 -95.534 0.000 0.000 0.000 0.000 C1 N1 #2 S1 #1 O2 3 9 18 32 0 135.100 0.000 0.000 0.000 0.000 C1 C4 #9 N2 #4 C2 3 63 39 63 0 178.816 0.002 0.000 4.000 0.000 C1 C4 #9 N2 #4 C5 3 63 39 1 0 -4.118 0.021 0.000 4.000 0.000 C1 C4 #9 C3 #8 N3 3 63 64 66 0 -178.234 0.007 0.000 7.000 0.000 C1 C4 #9 C3 #8 N4 3 63 64 43 0 0.961 0.002 0.000 7.000 0.000 N2 C2 #5 N3 #6 C3 39 63 66 64 0 0.574 0.001 0.000 7.000 0.000 N2 C4 #9 C1 #3 N5 39 63 3 40 1 -14.250 0.151 0.000 2.500 0.000 N2 C4 #9 C3 #8 N3 39 63 64 66 0 2.784 0.017 0.000 7.000 0.000 N2 C4 #9 C3 #8 N4 39 63 64 43 0 -178.020 0.008 0.000 7.000 0.000 C2 N2 #4 C4 #9 C3 63 39 63 64 0 -2.304 0.006 0.000 4.000 0.000 C2 N2 #4 C5 #13 H4 63 39 1 5 0 8.960 -0.107 0.000 0.000 -0.113 C2 N2 #4 C5 #13 H5 63 39 1 5 0 -110.656 -0.106 0.000 0.000 -0.113 C2 N2 #4 C5 #13 H6 63 39 1 5 0 128.386 -0.108 0.000 0.000 -0.113 C2 N3 #6 C3 #8 N4 63 66 64 43 0 178.702 0.004 0.000 7.000 0.000 C2 N3 #6 C3 #8 C4 63 66 64 63 0 -2.126 0.010 0.000 7.000 0.000 N3 C2 #5 N2 #4 C4 66 63 39 63 0 1.137 0.002 0.000 4.000 0.000 N3 C2 #5 N2 #4 C5 66 63 39 1 0 -176.027 0.019 0.000 4.000 0.000 N3 C3 #8 N4 #7 C6 66 64 43 1 0 -14.122 0.214 0.000 3.600 0.000 C3 N3 #6 C2 #5 H1 64 66 63 5 0 -178.822 0.003 0.000 7.000 0.000 C3 N4 #7 S1 #1 O1 64 43 18 32 0 88.463 0.161 0.000 0.000 0.350 C3 N4 #7 S1 #1 O2 64 43 18 32 0 -143.664 0.232 0.000 0.000 0.350 C3 N4 #7 C6 #14 H7 64 43 1 5 0 -64.646 0.002 0.000 0.000 0.150 C3 N4 #7 C6 #14 H8 64 43 1 5 0 174.089 0.004 0.000 0.000 0.150 C3 N4 #7 C6 #14 H9 64 43 1 5 0 55.840 0.002 0.000 0.000 0.150 C3 C4 #9 C1 #3 N5 64 63 3 40 1 167.064 0.125 0.000 2.500 0.000 C3 C4 #9 N2 #4 C5 64 63 39 1 0 174.762 0.033 0.000 4.000 0.000 C4 C1 #3 N5 #12 H2 63 3 40 28 2 -45.595 1.837 0.000 3.600 0.000 C4 C1 #3 N5 #12 H3 63 3 40 28 2 -170.518 0.098 0.000 3.600 0.000 C4 N2 #4 C2 #5 H1 63 39 63 5 0 -179.450 0.000 0.000 4.000 0.000 C4 N2 #4 C5 #13 H4 63 39 1 5 0 -167.629 -0.011 0.000 0.000 -0.113 C4 N2 #4 C5 #13 H5 63 39 1 5 0 72.756 -0.012 0.000 0.000 -0.113 C4 N2 #4 C5 #13 H6 63 39 1 5 0 -48.203 -0.010 0.000 0.000 -0.113 C4 C3 #8 N4 #7 C6 63 64 43 1 0 166.794 0.188 0.000 3.600 0.000 O1 S1 #1 N4 #7 C6 32 18 43 1 0 -60.437 2.320 1.588 1.499 1.410 O2 S1 #1 N4 #7 C6 32 18 43 1 0 67.435 2.430 1.588 1.499 1.410 C5 N2 #4 C2 #5 H1 1 39 63 5 0 3.386 0.014 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = 11.2484 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -216.938 12.518 33.969 -21.450 -233.560 4.104 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #4 S1 #1 4.218 -0.125 0.068 -0.193 6.022 3.990 0.139 N2 #4 N1 #2 3.692 -0.062 0.139 -0.201 -2.021 3.892 0.071 C2 #5 S1 #1 4.637 -0.092 0.027 -0.119 4.205 4.100 0.133 C2 #5 N1 #2 4.556 -0.045 0.013 -0.058 -1.679 4.015 0.066 C2 #5 C1 #3 3.626 0.007 0.303 -0.296 1.447 4.095 0.067 N3 #6 S1 #1 3.888 -0.131 0.109 -0.240 -58.136 3.830 0.132 N3 #6 N1 #2 4.238 -0.047 0.013 -0.059 27.930 3.709 0.071 N3 #6 C1 #3 3.642 -0.060 0.123 -0.183 -22.311 3.823 0.067 N4 #7 C1 #3 2.937 1.167 2.097 -0.930 -31.151 3.938 0.070 N4 #7 N2 #4 3.502 0.000 0.309 -0.309 -2.132 3.938 0.072 N4 #7 C2 #5 3.464 0.090 0.469 -0.378 -1.652 4.055 0.068 C3 #8 N1 #2 2.900 1.647 2.733 -1.087 -20.045 4.015 0.066 C4 #9 S1 #1 2.889 4.395 6.955 -2.560 -32.602 4.100 0.133 O1 #10 C1 #3 3.303 0.059 0.412 -0.353 -28.240 3.823 0.068 O1 #10 C3 #8 3.254 0.225 0.682 -0.457 -18.235 3.955 0.064 O1 #10 C4 #9 3.554 -0.014 0.244 -0.258 14.170 3.955 0.064 O2 #11 C1 #3 3.575 -0.053 0.159 -0.211 -26.123 3.823 0.068 O2 #11 C3 #8 3.670 -0.045 0.165 -0.210 -16.197 3.955 0.064 O2 #11 C4 #9 4.058 -0.062 0.046 -0.109 12.432 3.955 0.064 N5 #12 S1 #1 3.792 -0.130 0.228 -0.358 -89.584 3.945 0.138 N5 #12 N2 #4 3.097 0.567 1.251 -0.684 -3.202 3.938 0.072 N5 #12 C2 #5 4.390 -0.056 0.024 -0.081 -2.321 4.055 0.068 N5 #12 N4 #7 4.294 -0.055 0.020 -0.075 41.497 3.890 0.072 N5 #12 C3 #8 3.729 -0.040 0.194 -0.235 -20.851 4.055 0.068 C5 #13 N1 #2 4.468 -0.043 0.010 -0.054 -11.986 3.867 0.069 C5 #13 C1 #3 3.200 0.338 0.879 -0.541 11.457 3.961 0.068 C5 #13 N3 #6 3.597 -0.059 0.132 -0.191 -9.866 3.795 0.067 C5 #13 C3 #8 3.580 0.021 0.331 -0.309 6.527 4.075 0.067 C5 #13 N5 #12 3.124 0.432 1.036 -0.603 -22.730 3.914 0.070 C6 #14 N1 #2 4.056 -0.064 0.037 -0.101 -13.765 3.867 0.069 C6 #14 C1 #3 4.382 -0.052 0.018 -0.070 15.590 3.961 0.068 C6 #14 C2 #5 4.195 -0.064 0.046 -0.110 1.016 4.075 0.067 C6 #14 N3 #6 2.934 0.687 1.401 -0.714 -16.780 3.795 0.067 C6 #14 C4 #9 3.742 -0.038 0.193 -0.232 -5.527 4.075 0.067 C6 #14 O1 #10 3.083 0.311 0.843 -0.532 -18.380 3.795 0.069 C6 #14 O2 #11 3.140 0.214 0.687 -0.473 -18.051 3.795 0.069 H1 #15 C3 #8 3.177 0.057 0.213 -0.155 4.308 3.793 0.025 H1 #15 C4 #9 3.246 0.031 0.166 -0.135 -2.682 3.793 0.025 H1 #15 C5 #13 2.797 0.265 0.552 -0.288 3.353 3.599 0.028 H2 #16 N2 #4 3.035 -0.020 0.097 -0.117 2.050 3.299 0.034 H2 #16 C4 #9 2.708 0.204 0.480 -0.276 -8.547 3.403 0.031 H2 #16 C5 #13 2.868 0.014 0.171 -0.157 11.634 3.276 0.033 H3 #17 N1 #2 2.305 -0.004 0.066 -0.070 -26.990 2.561 0.018 H3 #17 C4 #9 3.302 -0.030 0.046 -0.076 -7.032 3.403 0.031 H4 #18 C2 #5 2.596 1.101 1.668 -0.567 0.000 3.793 0.025 H4 #18 C4 #9 3.379 -0.001 0.104 -0.104 0.000 3.793 0.025 H4 #18 H1 #15 2.457 0.067 0.215 -0.148 0.000 2.970 0.022 H5 #19 C1 #3 3.337 -0.016 0.080 -0.096 0.000 3.633 0.027 H5 #19 C2 #5 3.124 0.084 0.257 -0.173 0.000 3.793 0.025 H5 #19 C3 #8 4.044 -0.022 0.011 -0.032 0.000 3.793 0.025 H5 #19 C4 #9 2.910 0.281 0.555 -0.274 0.000 3.793 0.025 H5 #19 N5 #12 2.959 0.085 0.284 -0.199 0.000 3.563 0.030 H5 #19 H2 #16 2.367 0.035 0.159 -0.124 0.000 2.792 0.021 H6 #20 C1 #3 3.088 0.043 0.201 -0.158 0.000 3.633 0.027 H6 #20 C2 #5 3.228 0.037 0.177 -0.140 0.000 3.793 0.025 H6 #20 C3 #8 3.946 -0.023 0.015 -0.038 0.000 3.793 0.025 H6 #20 C4 #9 2.771 0.534 0.908 -0.375 0.000 3.793 0.025 H6 #20 N5 #12 2.843 0.184 0.441 -0.257 0.000 3.563 0.030 H6 #20 H2 #16 2.854 -0.021 0.016 -0.037 0.000 2.792 0.021 H7 #21 S1 #1 3.123 0.064 0.359 -0.295 0.000 3.643 0.054 H7 #21 N3 #6 3.077 -0.017 0.104 -0.121 0.000 3.368 0.034 H7 #21 C3 #8 2.819 0.431 0.766 -0.335 0.000 3.793 0.025 H7 #21 C4 #9 4.043 -0.022 0.011 -0.032 0.000 3.793 0.025 H7 #21 O1 #10 3.008 -0.003 0.141 -0.144 0.000 3.368 0.034 H8 #22 S1 #1 2.793 0.625 1.232 -0.607 0.000 3.643 0.054 H8 #22 C3 #8 3.381 -0.001 0.103 -0.104 0.000 3.793 0.025 H8 #22 O1 #10 3.195 -0.030 0.067 -0.097 0.000 3.368 0.034 H8 #22 O2 #11 2.753 0.138 0.393 -0.255 0.000 3.368 0.034 H9 #23 S1 #1 3.604 -0.054 0.062 -0.116 0.000 3.643 0.054 H9 #23 N3 #6 2.792 0.100 0.327 -0.227 0.000 3.368 0.034 H9 #23 C3 #8 2.752 0.580 0.971 -0.392 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4-NITRO-5-(TRIMETHYLSILYL)PYRAZOLE 981051421 New Structure Name/Conformational Index: VEHCOA RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N2 #2 N5A C1 #3 C5B C2 #4 C5B N3 #5 NO2 O1 #6 O2N O2 #7 O2N C3 #8 C5A SI1 #9 SI C4 #10 CR C5 #11 CR C6 #12 CR H1 #13 HPYL H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N2 #2 65 C1 #3 64 C2 #4 64 N3 #5 45 O1 #6 32 O2 #7 32 C3 #8 63 SI1 #9 19 C4 #10 1 C5 #11 1 C6 #12 1 H1 #13 23 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 N3 #5 0.000 O1 #6 0.000 O2 #7 0.000 C3 #8 0.000 SI1 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.300 N2 #2 -0.707 C1 #3 0.139 C2 #4 0.079 N3 #5 0.961 O1 #6 -0.520 O2 #7 -0.520 C3 #8 -0.426 SI1 #9 0.516 C4 #10 -0.081 C5 #11 -0.081 C6 #12 -0.081 H1 #13 0.270 H2 #14 0.150 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 26.73430 Bond Stretching 3.08553 Angle Bending 6.16932 Out-of-Plane Bending 0.00000 Stretch-Bend -2.89572 Bond Torsion Rotatable Bonds 0.05964 Ring Bonds 0.00000 Total Torsion 0.05964 Nonbonded vdW Repulsion 19.66131 vdW Attraction -15.10330 Net vdW 4.55801 Electrostatic 15.75753 RMS gradient = 3.15E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 39 65 0 1.339 1.339 0.000 0.000 5.513 N1 #1 C3 #8 39 63 0 1.385 1.364 0.021 0.183 6.301 N1 #1 H1 #13 39 23 0 1.016 1.012 0.004 0.009 7.112 N2 #2 C1 #3 65 64 0 1.332 1.335 -0.003 0.007 8.258 C1 #3 C2 #4 64 64 0 1.409 1.418 -0.009 0.029 4.313 C1 #3 H2 #14 64 5 0 1.084 1.080 0.004 0.005 5.506 C2 #4 N3 #5 64 45 0 1.439 1.413 0.026 0.243 5.076 C2 #4 C3 #8 64 63 0 1.402 1.377 0.025 0.315 7.118 N3 #5 O1 #6 45 32 0 1.236 1.233 0.003 0.005 9.420 N3 #5 O2 #7 45 32 0 1.238 1.233 0.005 0.016 9.420 C3 #8 SI1 #9 63 19 0 1.896 1.795 0.101 1.927 3.219 SI1 #9 C4 #10 19 1 0 1.849 1.830 0.019 0.069 2.866 SI1 #9 C5 #11 19 1 0 1.863 1.830 0.033 0.205 2.866 SI1 #9 C6 #12 19 1 0 1.848 1.830 0.018 0.068 2.866 C4 #10 H3 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #10 H4 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #10 H5 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #11 H6 #18 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #11 H7 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C5 #11 H8 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #12 H9 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #12 H10 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #12 H11 #23 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.0855 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 65 39 63 0 114.860 112.087 2.773 0.212 1.284 N2 N1 #1 H1 65 39 23 0 117.437 118.352 -0.915 0.014 0.752 C3 N1 #1 H1 63 39 23 0 127.702 127.770 -0.068 0.000 0.551 N1 N2 #2 C1 39 65 64 0 103.820 101.550 2.270 0.193 1.738 N2 C1 #3 C2 65 64 64 0 112.318 113.570 -1.252 0.032 0.916 N2 C1 #3 H2 65 64 5 0 119.083 118.412 0.671 0.007 0.664 C2 C1 #3 H2 64 64 5 0 128.599 127.405 1.194 0.017 0.546 C1 C2 #4 N3 64 64 45 0 124.559 123.014 1.545 0.048 0.921 C1 C2 #4 C3 64 64 63 0 105.649 108.239 -2.590 0.130 0.866 N3 C2 #4 C3 45 64 63 0 129.793 120.063 9.730 1.898 0.981 C2 N3 #5 O1 64 45 32 0 118.027 116.908 1.119 0.036 1.330 C2 N3 #5 O2 64 45 32 0 116.568 116.908 -0.340 0.003 1.330 O1 N3 #5 O2 32 45 32 0 125.405 128.036 -2.631 0.227 1.467 N1 C3 #8 C2 39 63 64 0 103.353 107.255 -3.902 0.279 0.813 N1 C3 #8 SI1 39 63 19 0 121.428 132.369 -10.941 1.828 0.647 C2 C3 #8 SI1 64 63 19 0 135.219 141.986 -6.767 0.543 0.517 C3 SI1 #9 C4 63 19 1 0 106.781 106.924 -0.143 0.000 0.699 C3 SI1 #9 C5 63 19 1 0 105.932 106.924 -0.992 0.015 0.699 C3 SI1 #9 C6 63 19 1 0 106.784 106.924 -0.140 0.000 0.699 C4 SI1 #9 C5 1 19 1 0 111.077 113.339 -2.262 0.070 0.616 C4 SI1 #9 C6 1 19 1 0 114.621 113.339 1.282 0.022 0.616 C5 SI1 #9 C6 1 19 1 0 111.079 113.339 -2.260 0.070 0.616 SI1 C4 #10 H3 19 1 5 0 112.259 113.195 -0.936 0.009 0.450 SI1 C4 #10 H4 19 1 5 0 111.244 113.195 -1.951 0.038 0.450 SI1 C4 #10 H5 19 1 5 0 110.706 113.195 -2.489 0.062 0.450 H3 C4 #10 H4 5 1 5 0 107.684 108.836 -1.152 0.015 0.516 H3 C4 #10 H5 5 1 5 0 107.273 108.836 -1.563 0.028 0.516 H4 C4 #10 H5 5 1 5 0 107.453 108.836 -1.383 0.022 0.516 SI1 C5 #11 H6 19 1 5 0 110.518 113.195 -2.677 0.072 0.450 SI1 C5 #11 H7 19 1 5 0 111.331 113.195 -1.864 0.035 0.450 SI1 C5 #11 H8 19 1 5 0 111.326 113.195 -1.869 0.035 0.450 H6 C5 #11 H7 5 1 5 0 107.665 108.836 -1.171 0.016 0.516 H6 C5 #11 H8 5 1 5 0 107.670 108.836 -1.166 0.016 0.516 H7 C5 #11 H8 5 1 5 0 108.175 108.836 -0.661 0.005 0.516 SI1 C6 #12 H9 19 1 5 0 110.710 113.195 -2.485 0.062 0.450 SI1 C6 #12 H10 19 1 5 0 111.246 113.195 -1.949 0.038 0.450 SI1 C6 #12 H11 19 1 5 0 112.262 113.195 -0.933 0.009 0.450 H9 C6 #12 H10 5 1 5 0 107.454 108.836 -1.382 0.022 0.516 H9 C6 #12 H11 5 1 5 0 107.267 108.836 -1.569 0.028 0.516 H10 C6 #12 H11 5 1 5 0 107.679 108.836 -1.157 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 6.1693 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 65 39 63 0 114.860 2.773 0.000 0.001 0.506 C3 N1 #1 N2 63 39 65 0 114.860 2.773 0.021 0.106 0.741 N2 N1 #1 H1 65 39 23 0 117.437 -0.915 0.000 0.000 0.281 H1 N1 #1 N2 23 39 65 0 117.437 -0.915 0.004 0.001 -0.122 C3 N1 #1 H1 63 39 23 0 127.702 -0.068 0.021 -0.001 0.422 H1 N1 #1 C3 23 39 63 0 127.702 -0.068 0.004 0.000 -0.131 N1 N2 #2 C1 39 65 64 0 103.820 2.270 0.000 0.001 0.528 C1 N2 #2 N1 64 65 39 0 103.820 2.270 -0.003 -0.012 0.644 N2 C1 #3 C2 65 64 64 0 112.318 -1.252 -0.003 0.004 0.403 C2 C1 #3 N2 64 64 65 0 112.318 -1.252 -0.009 0.002 0.079 N2 C1 #3 H2 65 64 5 0 119.083 0.671 -0.003 -0.002 0.436 H2 C1 #3 N2 5 64 65 0 119.083 0.671 0.004 0.000 0.051 C2 C1 #3 H2 64 64 5 0 128.599 1.194 -0.009 -0.011 0.369 H2 C1 #3 C2 5 64 64 0 128.599 1.194 0.004 0.001 0.085 C1 C2 #4 N3 64 64 45 0 124.559 1.545 -0.009 -0.011 0.300 N3 C2 #4 C1 45 64 64 0 124.559 1.545 0.026 0.031 0.300 C1 C2 #4 C3 64 64 63 0 105.649 -2.590 -0.009 0.002 0.030 C3 C2 #4 C1 63 64 64 0 105.649 -2.590 0.025 -0.034 0.206 N3 C2 #4 C3 45 64 63 0 129.793 9.730 0.026 0.194 0.300 C3 C2 #4 N3 63 64 45 0 129.793 9.730 0.025 0.187 0.300 C2 N3 #5 O1 64 45 32 0 118.027 1.119 0.026 0.022 0.300 O1 N3 #5 C2 32 45 64 0 118.027 1.119 0.003 0.002 0.300 C2 N3 #5 O2 64 45 32 0 116.568 -0.340 0.026 -0.007 0.300 O2 N3 #5 C2 32 45 64 0 116.568 -0.340 0.005 -0.001 0.300 O1 N3 #5 O2 32 45 32 0 125.405 -2.631 0.003 -0.005 0.300 O2 N3 #5 O1 32 45 32 0 125.405 -2.631 0.005 -0.010 0.300 N1 C3 #8 C2 39 63 64 0 103.353 -3.902 0.021 -0.085 0.422 C2 C3 #8 N1 64 63 39 0 103.353 -3.902 0.025 -0.102 0.409 N1 C3 #8 SI1 39 63 19 0 121.428 -10.941 0.021 -0.169 0.300 SI1 C3 #8 N1 19 63 39 0 121.428 -10.941 0.101 -1.382 0.500 C2 C3 #8 SI1 64 63 19 0 135.219 -6.767 0.025 -0.130 0.300 SI1 C3 #8 C2 19 63 64 0 135.219 -6.767 0.101 -0.855 0.500 C3 SI1 #9 C4 63 19 1 0 106.781 -0.143 0.101 -0.011 0.300 C4 SI1 #9 C3 1 19 63 0 106.781 -0.143 0.019 -0.002 0.300 C3 SI1 #9 C5 63 19 1 0 105.932 -0.992 0.101 -0.075 0.300 C5 SI1 #9 C3 1 19 63 0 105.932 -0.992 0.033 -0.024 0.300 C3 SI1 #9 C6 63 19 1 0 106.784 -0.140 0.101 -0.011 0.300 C6 SI1 #9 C3 1 19 63 0 106.784 -0.140 0.018 -0.002 0.300 C4 SI1 #9 C5 1 19 1 0 111.077 -2.262 0.019 -0.032 0.300 C5 SI1 #9 C4 1 19 1 0 111.077 -2.262 0.033 -0.056 0.300 C4 SI1 #9 C6 1 19 1 0 114.621 1.282 0.019 0.018 0.300 C6 SI1 #9 C4 1 19 1 0 114.621 1.282 0.018 0.018 0.300 C5 SI1 #9 C6 1 19 1 0 111.079 -2.260 0.033 -0.055 0.300 C6 SI1 #9 C5 1 19 1 0 111.079 -2.260 0.018 -0.031 0.300 SI1 C4 #10 H3 19 1 5 0 112.259 -0.936 0.019 -0.015 0.350 H3 C4 #10 SI1 5 1 19 0 112.259 -0.936 0.000 0.000 0.050 SI1 C4 #10 H4 19 1 5 0 111.244 -1.951 0.019 -0.032 0.350 H4 C4 #10 SI1 5 1 19 0 111.244 -1.951 0.002 0.000 0.050 SI1 C4 #10 H5 19 1 5 0 110.706 -2.489 0.019 -0.041 0.350 H5 C4 #10 SI1 5 1 19 0 110.706 -2.489 0.002 -0.001 0.050 H3 C4 #10 H4 5 1 5 0 107.684 -1.152 0.000 0.000 0.115 H4 C4 #10 H3 5 1 5 0 107.684 -1.152 0.002 -0.001 0.115 H3 C4 #10 H5 5 1 5 0 107.273 -1.563 0.000 0.000 0.115 H5 C4 #10 H3 5 1 5 0 107.273 -1.563 0.002 -0.001 0.115 H4 C4 #10 H5 5 1 5 0 107.453 -1.383 0.002 -0.001 0.115 H5 C4 #10 H4 5 1 5 0 107.453 -1.383 0.002 -0.001 0.115 SI1 C5 #11 H6 19 1 5 0 110.518 -2.677 0.033 -0.077 0.350 H6 C5 #11 SI1 5 1 19 0 110.518 -2.677 0.001 -0.001 0.050 SI1 C5 #11 H7 19 1 5 0 111.331 -1.864 0.033 -0.053 0.350 H7 C5 #11 SI1 5 1 19 0 111.331 -1.864 0.001 0.000 0.050 SI1 C5 #11 H8 19 1 5 0 111.326 -1.869 0.033 -0.054 0.350 H8 C5 #11 SI1 5 1 19 0 111.326 -1.869 0.001 0.000 0.050 H6 C5 #11 H7 5 1 5 0 107.665 -1.171 0.001 -0.001 0.115 H7 C5 #11 H6 5 1 5 0 107.665 -1.171 0.001 0.000 0.115 H6 C5 #11 H8 5 1 5 0 107.670 -1.166 0.001 -0.001 0.115 H8 C5 #11 H6 5 1 5 0 107.670 -1.166 0.001 0.000 0.115 H7 C5 #11 H8 5 1 5 0 108.175 -0.661 0.001 0.000 0.115 H8 C5 #11 H7 5 1 5 0 108.175 -0.661 0.001 0.000 0.115 SI1 C6 #12 H9 19 1 5 0 110.710 -2.485 0.018 -0.040 0.350 H9 C6 #12 SI1 5 1 19 0 110.710 -2.485 0.002 -0.001 0.050 SI1 C6 #12 H10 19 1 5 0 111.246 -1.949 0.018 -0.032 0.350 H10 C6 #12 SI1 5 1 19 0 111.246 -1.949 0.002 0.000 0.050 SI1 C6 #12 H11 19 1 5 0 112.262 -0.933 0.018 -0.015 0.350 H11 C6 #12 SI1 5 1 19 0 112.262 -0.933 0.000 0.000 0.050 H9 C6 #12 H10 5 1 5 0 107.454 -1.382 0.002 -0.001 0.115 H10 C6 #12 H9 5 1 5 0 107.454 -1.382 0.002 -0.001 0.115 H9 C6 #12 H11 5 1 5 0 107.267 -1.569 0.002 -0.001 0.115 H11 C6 #12 H9 5 1 5 0 107.267 -1.569 0.000 0.000 0.115 H10 C6 #12 H11 5 1 5 0 107.679 -1.157 0.002 -0.001 0.115 H11 C6 #12 H10 5 1 5 0 107.679 -1.157 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -2.8957 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 N1 C3 H1 #13 65 39 63 23 0.000 0.000 0.021 N2 N1 H1 C3 #8 65 39 23 63 0.000 0.000 0.021 C3 N1 H1 N2 #2 63 39 23 65 0.000 0.000 0.021 N2 C1 C2 H2 #14 65 64 64 5 0.000 0.000 0.052 N2 C1 H2 C2 #4 65 64 5 64 0.000 0.000 0.052 C2 C1 H2 N2 #2 64 64 5 65 0.000 0.000 0.052 C1 C2 N3 C3 #8 64 64 45 63 0.000 0.000 0.040 C1 C2 C3 N3 #5 64 64 63 45 0.000 0.000 0.040 N3 C2 C3 C1 #3 45 64 63 64 0.000 0.000 0.040 C2 N3 O1 O2 #7 64 45 32 32 0.000 0.000 0.150 C2 N3 O2 O1 #6 64 45 32 32 0.000 0.000 0.150 O1 N3 O2 C2 #4 32 45 32 64 0.000 0.000 0.150 N1 C3 C2 SI1 #9 39 63 64 19 0.000 0.000 0.050 N1 C3 SI1 C2 #4 39 63 19 64 0.000 0.000 0.050 C2 C3 SI1 N1 #1 64 63 19 39 0.000 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 C2 39 65 64 64 0 -0.008 0.000 0.000 7.000 0.000 N1 N2 #2 C1 #3 H2 39 65 64 5 0 -180.000 0.000 0.000 7.000 0.000 N1 C3 #8 C2 #4 C1 39 63 64 64 0 -0.002 0.000 0.000 7.000 0.000 N1 C3 #8 C2 #4 N3 39 63 64 45 0 -179.996 0.000 0.000 7.000 0.000 N1 C3 #8 SI1 #9 C4 39 63 19 1 0 118.472 0.000 0.000 0.000 0.000 N1 C3 #8 SI1 #9 C5 39 63 19 1 0 0.002 0.000 0.000 0.000 0.000 N1 C3 #8 SI1 #9 C6 39 63 19 1 0 -118.472 0.000 0.000 0.000 0.000 N2 N1 #1 C3 #8 C2 65 39 63 64 0 -0.003 0.000 0.000 4.000 0.000 N2 N1 #1 C3 #8 SI1 65 39 63 19 0 179.995 0.000 0.000 4.000 0.000 N2 C1 #3 C2 #4 N3 65 64 64 45 0 -179.999 0.000 0.000 7.000 0.000 N2 C1 #3 C2 #4 C3 65 64 64 63 0 0.007 0.000 0.000 7.000 0.000 C1 N2 #2 N1 #1 C3 64 65 39 63 0 0.007 0.000 0.000 4.000 0.000 C1 N2 #2 N1 #1 H1 64 65 39 23 0 180.000 0.000 0.000 4.000 0.000 C1 C2 #4 N3 #5 O1 64 64 45 32 0 -180.000 0.000 0.000 1.800 0.000 C1 C2 #4 N3 #5 O2 64 64 45 32 0 0.005 0.000 0.000 1.800 0.000 C1 C2 #4 C3 #8 SI1 64 64 63 19 0 -179.999 0.000 0.000 7.000 0.000 C2 C3 #8 N1 #1 H1 64 63 39 23 0 -179.995 0.000 0.000 4.000 0.000 C2 C3 #8 SI1 #9 C4 64 63 19 1 0 -61.532 0.000 0.000 0.000 0.000 C2 C3 #8 SI1 #9 C5 64 63 19 1 0 179.998 0.000 0.000 0.000 0.000 C2 C3 #8 SI1 #9 C6 64 63 19 1 0 61.524 0.000 0.000 0.000 0.000 N3 C2 #4 C1 #3 H2 45 64 64 5 0 -0.009 0.000 0.000 7.000 0.000 N3 C2 #4 C3 #8 SI1 45 64 63 19 0 0.008 0.000 0.000 7.000 0.000 O1 N3 #5 C2 #4 C3 32 45 64 63 0 -0.008 0.000 0.000 1.800 0.000 O2 N3 #5 C2 #4 C3 32 45 64 63 0 179.998 0.000 0.000 1.800 0.000 C3 C2 #4 C1 #3 H2 63 64 64 5 0 179.997 0.000 0.000 7.000 0.000 C3 SI1 #9 C4 #10 H3 63 19 1 5 0 65.463 0.003 0.000 0.000 0.150 C3 SI1 #9 C4 #10 H4 63 19 1 5 0 -55.286 0.002 0.000 0.000 0.150 C3 SI1 #9 C4 #10 H5 63 19 1 5 0 -174.689 0.003 0.000 0.000 0.150 C3 SI1 #9 C5 #11 H6 63 19 1 5 0 179.998 0.000 0.000 0.000 0.150 C3 SI1 #9 C5 #11 H7 63 19 1 5 0 60.396 0.000 0.000 0.000 0.150 C3 SI1 #9 C5 #11 H8 63 19 1 5 0 -60.397 0.000 0.000 0.000 0.150 C3 SI1 #9 C6 #12 H9 63 19 1 5 0 174.693 0.003 0.000 0.000 0.150 C3 SI1 #9 C6 #12 H10 63 19 1 5 0 55.284 0.002 0.000 0.000 0.150 C3 SI1 #9 C6 #12 H11 63 19 1 5 0 -65.462 0.003 0.000 0.000 0.150 SI1 C3 #8 N1 #1 H1 19 63 39 23 0 0.002 0.000 0.000 4.000 0.000 C4 SI1 #9 C5 #11 H6 1 19 1 5 0 64.417 0.002 0.000 0.000 0.150 C4 SI1 #9 C5 #11 H7 1 19 1 5 0 -55.186 0.002 0.000 0.000 0.150 C4 SI1 #9 C5 #11 H8 1 19 1 5 0 -175.978 0.002 0.000 0.000 0.150 C4 SI1 #9 C6 #12 H9 1 19 1 5 0 -67.277 0.005 0.000 0.000 0.150 C4 SI1 #9 C6 #12 H10 1 19 1 5 0 173.313 0.005 0.000 0.000 0.150 C4 SI1 #9 C6 #12 H11 1 19 1 5 0 52.568 0.006 0.000 0.000 0.150 C5 SI1 #9 C4 #10 H3 1 19 1 5 0 -179.482 0.000 0.000 0.000 0.150 C5 SI1 #9 C4 #10 H4 1 19 1 5 0 59.769 0.000 0.000 0.000 0.150 C5 SI1 #9 C4 #10 H5 1 19 1 5 0 -59.634 0.000 0.000 0.000 0.150 C5 SI1 #9 C6 #12 H9 1 19 1 5 0 59.635 0.000 0.000 0.000 0.150 C5 SI1 #9 C6 #12 H10 1 19 1 5 0 -59.774 0.000 0.000 0.000 0.150 C5 SI1 #9 C6 #12 H11 1 19 1 5 0 179.480 0.000 0.000 0.000 0.150 C6 SI1 #9 C4 #10 H3 1 19 1 5 0 -52.569 0.006 0.000 0.000 0.150 C6 SI1 #9 C4 #10 H4 1 19 1 5 0 -173.317 0.005 0.000 0.000 0.150 C6 SI1 #9 C4 #10 H5 1 19 1 5 0 67.280 0.005 0.000 0.000 0.150 C6 SI1 #9 C5 #11 H6 1 19 1 5 0 -64.416 0.002 0.000 0.000 0.150 C6 SI1 #9 C5 #11 H7 1 19 1 5 0 175.981 0.002 0.000 0.000 0.150 C6 SI1 #9 C5 #11 H8 1 19 1 5 0 55.189 0.002 0.000 0.000 0.150 TOTAL TORSION STRAIN ENERGY = 0.0596 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 20.375 4.558 19.661 -15.103 15.758 0.060 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #5 N1 #1 3.606 -0.019 0.268 -0.286 19.612 4.006 0.072 N3 #5 N2 #2 3.647 -0.043 0.203 -0.246 -45.758 3.962 0.072 O1 #6 N1 #1 4.205 -0.055 0.021 -0.076 -12.159 3.823 0.071 O1 #6 C1 #3 3.607 -0.031 0.204 -0.235 -4.915 3.955 0.064 O2 #7 N1 #1 4.418 -0.044 0.011 -0.055 -11.579 3.823 0.071 O2 #7 N2 #2 4.100 -0.059 0.024 -0.083 29.410 3.767 0.072 O2 #7 C1 #3 2.793 2.071 3.290 -1.219 -6.324 3.955 0.064 C3 #8 O1 #6 2.918 1.239 2.160 -0.921 18.573 3.955 0.064 C3 #8 O2 #7 3.623 -0.035 0.193 -0.228 15.005 3.955 0.064 SI1 #9 N2 #2 4.080 -0.050 0.343 -0.393 -21.974 4.477 0.107 SI1 #9 C1 #3 4.126 -0.038 0.419 -0.457 4.267 4.568 0.118 SI1 #9 N3 #5 3.676 0.493 1.359 -0.866 33.110 4.516 0.114 SI1 #9 O1 #6 3.331 1.343 2.502 -1.159 -26.329 4.413 0.094 SI1 #9 O2 #7 4.901 -0.070 0.024 -0.094 -17.979 4.413 0.094 C4 #10 N1 #1 4.056 -0.068 0.052 -0.120 -1.463 3.961 0.070 C4 #10 C2 #4 3.764 -0.043 0.180 -0.223 -0.415 4.075 0.067 C4 #10 N3 #5 3.975 -0.070 0.072 -0.142 -6.383 3.984 0.070 C4 #10 O1 #6 3.369 0.003 0.303 -0.300 4.066 3.795 0.069 C5 #11 N1 #1 3.188 0.375 0.947 -0.573 -1.855 3.961 0.070 C5 #11 N2 #2 4.524 -0.043 0.011 -0.054 4.131 3.914 0.070 C5 #11 C2 #4 4.393 -0.056 0.025 -0.081 -0.356 4.075 0.067 C6 #12 N1 #1 4.056 -0.068 0.052 -0.120 -1.463 3.961 0.070 C6 #12 C2 #4 3.764 -0.043 0.180 -0.223 -0.415 4.075 0.067 C6 #12 N3 #5 3.975 -0.070 0.072 -0.142 -6.383 3.984 0.070 C6 #12 O1 #6 3.369 0.003 0.303 -0.300 4.066 3.795 0.069 H1 #13 C1 #3 3.056 -0.006 0.120 -0.126 3.005 3.403 0.031 H1 #13 C2 #4 3.183 -0.024 0.073 -0.097 1.643 3.403 0.031 H1 #13 SI1 #9 3.103 0.135 0.467 -0.333 10.994 3.725 0.051 H1 #13 C5 #11 2.788 0.050 0.239 -0.189 -2.544 3.276 0.033 H2 #14 N1 #1 3.130 0.028 0.178 -0.150 3.520 3.633 0.028 H2 #14 N3 #5 2.921 0.178 0.421 -0.243 12.085 3.667 0.028 H2 #14 O2 #7 2.707 0.188 0.473 -0.284 -9.394 3.368 0.034 H2 #14 C3 #8 3.301 0.015 0.137 -0.122 -4.745 3.793 0.025 H3 #15 C2 #4 3.630 -0.023 0.043 -0.065 0.000 3.793 0.025 H3 #15 N3 #5 3.442 -0.022 0.062 -0.084 0.000 3.667 0.028 H3 #15 O1 #6 2.649 0.271 0.598 -0.327 0.000 3.368 0.034 H3 #15 C3 #8 3.269 0.024 0.153 -0.129 0.000 3.793 0.025 H3 #15 C6 #12 3.313 -0.017 0.079 -0.096 0.000 3.599 0.028 H4 #16 C2 #4 3.901 -0.024 0.017 -0.041 0.000 3.793 0.025 H4 #16 C3 #8 3.166 0.062 0.221 -0.159 0.000 3.793 0.025 H4 #16 C5 #11 3.282 -0.013 0.089 -0.102 0.000 3.599 0.028 H5 #17 C3 #8 3.973 -0.023 0.013 -0.036 0.000 3.793 0.025 H5 #17 C5 #11 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028 H5 #17 C6 #12 3.403 -0.024 0.057 -0.081 0.000 3.599 0.028 H6 #18 C3 #8 3.970 -0.023 0.014 -0.036 0.000 3.793 0.025 H6 #18 C4 #10 3.313 -0.017 0.079 -0.096 0.000 3.599 0.028 H6 #18 C6 #12 3.313 -0.017 0.079 -0.096 0.000 3.599 0.028 H7 #19 N1 #1 3.106 0.037 0.194 -0.157 0.000 3.633 0.028 H7 #19 C3 #8 3.203 0.046 0.194 -0.148 0.000 3.793 0.025 H7 #19 C4 #10 3.250 -0.009 0.100 -0.109 0.000 3.599 0.028 H7 #19 H1 #13 2.557 -0.011 0.064 -0.075 0.000 2.792 0.021 H7 #19 H4 #16 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022 H8 #20 N1 #1 3.106 0.037 0.194 -0.157 0.000 3.633 0.028 H8 #20 C3 #8 3.203 0.046 0.194 -0.148 0.000 3.793 0.025 H8 #20 C6 #12 3.250 -0.009 0.100 -0.109 0.000 3.599 0.028 H8 #20 H1 #13 2.557 -0.011 0.064 -0.075 0.000 2.792 0.021 H9 #21 C3 #8 3.973 -0.023 0.013 -0.036 0.000 3.793 0.025 H9 #21 C4 #10 3.403 -0.024 0.057 -0.081 0.000 3.599 0.028 H9 #21 C5 #11 3.273 -0.012 0.092 -0.104 0.000 3.599 0.028 H10 #22 C2 #4 3.901 -0.024 0.017 -0.041 0.000 3.793 0.025 H10 #22 C3 #8 3.166 0.062 0.221 -0.159 0.000 3.793 0.025 H10 #22 C5 #11 3.282 -0.013 0.089 -0.102 0.000 3.599 0.028 H10 #22 H8 #20 3.096 -0.020 0.013 -0.033 0.000 2.970 0.022 H11 #23 C2 #4 3.630 -0.023 0.043 -0.065 0.000 3.793 0.025 H11 #23 N3 #5 3.442 -0.022 0.062 -0.084 0.000 3.667 0.028 H11 #23 O1 #6 2.649 0.271 0.598 -0.327 0.000 3.368 0.034 H11 #23 C3 #8 3.269 0.024 0.153 -0.129 0.000 3.793 0.025 H11 #23 C4 #10 3.313 -0.017 0.079 -0.096 0.000 3.599 0.028 H11 #23 H3 #15 3.144 -0.019 0.010 -0.030 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-(CHLOROMETHYL)-2-(4-MORPHOLINYL)-1,4,3-OXATHIAZIN-4,4-DIO 981051421 New Structure Name/Conformational Index: VEHZOX RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 4 PI PAIR ON SP2-N 8 SUBRING 1 has 4 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL S1 #2 SO2N O1 #3 OC=C O2 #4 OR O3 #5 O2S O4 #6 O2S N1 #7 N=C N2 #8 NC=N C1 #9 C=N C2 #10 C=C C3 #11 C=C C4 #12 CR C5 #13 CR C6 #14 CR C7 #15 CR C8 #16 CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 S1 #2 18 O1 #3 6 O2 #4 6 O3 #5 32 O4 #6 32 N1 #7 9 N2 #8 40 C1 #9 3 C2 #10 2 C3 #11 2 C4 #12 1 C5 #13 1 C6 #14 1 C7 #15 1 C8 #16 1 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 O4 #6 0.000 N1 #7 0.000 N2 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 S1 #2 1.505 O1 #3 -0.227 O2 #4 -0.560 O3 #5 -0.650 O4 #6 -0.650 N1 #7 -0.638 N2 #8 -0.788 C1 #9 0.650 C2 #10 -0.167 C3 #11 -0.061 C4 #12 0.428 C5 #13 0.369 C6 #14 0.280 C7 #15 0.280 C8 #16 0.369 H1 #17 0.150 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -34.32134 Bond Stretching 2.55168 Angle Bending 11.60133 Out-of-Plane Bending -0.25220 Stretch-Bend -0.34840 Bond Torsion Rotatable Bonds -0.23194 Ring Bonds 0.24508 Total Torsion 0.01315 Nonbonded vdW Repulsion 50.70646 vdW Attraction -29.00985 Net vdW 21.69661 Electrostatic -69.58351 RMS gradient = 3.16E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C4 #12 12 1 0 1.774 1.773 0.001 0.000 2.974 S1 #2 O3 #5 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #2 O4 #6 18 32 0 1.450 1.450 0.000 0.000 10.748 S1 #2 N1 #7 18 9 0 1.606 1.626 -0.020 0.140 4.465 S1 #2 C2 #10 18 2 0 1.713 1.728 -0.015 0.061 3.789 O1 #3 C1 #9 6 3 0 1.369 1.355 0.014 0.076 5.801 O1 #3 C3 #11 6 2 0 1.411 1.373 0.038 0.523 5.520 O2 #4 C6 #14 6 1 0 1.440 1.418 0.022 0.176 5.047 O2 #4 C7 #15 6 1 0 1.438 1.418 0.020 0.146 5.047 N1 #7 C1 #9 9 3 0 1.287 1.290 -0.003 0.006 10.077 N2 #8 C1 #9 40 3 0 1.385 1.370 0.015 0.102 6.110 N2 #8 C5 #13 40 1 0 1.479 1.446 0.033 0.360 4.922 N2 #8 C8 #16 40 1 0 1.476 1.446 0.030 0.300 4.922 C2 #10 C3 #11 2 2 0 1.336 1.333 0.003 0.008 9.505 C2 #10 H1 #17 2 5 0 1.079 1.083 -0.004 0.007 5.170 C3 #11 C4 #12 2 1 0 1.503 1.482 0.021 0.140 4.539 C4 #12 H2 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #12 H3 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #13 C6 #14 1 1 0 1.536 1.508 0.028 0.232 4.258 C5 #13 H4 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #13 H5 #21 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #14 H6 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #14 H7 #23 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #15 C8 #16 1 1 0 1.537 1.508 0.029 0.250 4.258 C7 #15 H8 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C7 #15 H9 #25 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #16 H10 #26 1 5 0 1.097 1.093 0.004 0.005 4.766 C8 #16 H11 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.5517 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O3 S1 #2 O4 32 18 32 0 120.167 120.924 -0.757 0.020 1.569 O3 S1 #2 N1 32 18 9 0 108.696 109.945 -1.249 0.055 1.583 O3 S1 #2 C2 32 18 2 0 107.894 108.979 -1.085 0.037 1.422 O4 S1 #2 N1 32 18 9 0 108.628 109.945 -1.317 0.061 1.583 O4 S1 #2 C2 32 18 2 0 108.247 108.979 -0.732 0.017 1.422 N1 S1 #2 C2 9 18 2 0 101.633 96.849 4.784 0.746 1.539 C1 O1 #3 C3 3 6 2 0 118.123 98.438 19.685 4.917 0.671 C6 O2 #4 C7 1 6 1 0 110.986 106.926 4.060 0.420 1.197 S1 N1 #7 C1 18 9 3 0 120.851 114.743 6.108 0.944 1.205 C1 N2 #8 C5 3 40 1 0 119.036 118.319 0.717 0.011 1.007 C1 N2 #8 C8 3 40 1 0 121.210 118.319 2.891 0.181 1.007 C5 N2 #8 C8 1 40 1 0 110.546 113.703 -3.157 0.238 1.064 O1 C1 #9 N1 6 3 9 0 124.347 119.478 4.869 0.640 1.275 O1 C1 #9 N2 6 3 40 0 112.376 113.565 -1.189 0.043 1.371 N1 C1 #9 N2 9 3 40 0 123.260 128.078 -4.818 0.444 0.844 S1 C2 #10 C3 18 2 2 0 118.401 114.561 3.840 0.328 1.044 S1 C2 #10 H1 18 2 5 0 116.557 119.053 -2.496 0.076 0.548 C3 C2 #10 H1 2 2 5 0 124.826 121.004 3.822 0.167 0.535 O1 C3 #11 C2 6 2 2 0 121.147 121.267 -0.120 0.000 1.117 O1 C3 #11 C4 6 2 1 0 112.113 115.518 -3.405 0.302 1.160 C2 C3 #11 C4 2 2 1 0 126.733 122.141 4.592 0.301 0.672 CL1 C4 #12 C3 12 1 2 0 115.133 109.410 5.723 0.738 1.070 CL1 C4 #12 H2 12 1 5 0 106.994 108.162 -1.168 0.021 0.698 CL1 C4 #12 H3 12 1 5 0 107.187 108.162 -0.975 0.015 0.698 C3 C4 #12 H2 2 1 5 0 109.625 110.292 -0.666 0.006 0.632 C3 C4 #12 H3 2 1 5 0 109.621 110.292 -0.671 0.006 0.632 H2 C4 #12 H3 5 1 5 0 108.026 108.836 -0.810 0.007 0.516 N2 C5 #13 C6 40 1 1 0 109.347 108.678 0.669 0.011 1.130 N2 C5 #13 H4 40 1 5 0 112.053 109.870 2.183 0.074 0.719 N2 C5 #13 H5 40 1 5 0 108.140 109.870 -1.730 0.048 0.719 C6 C5 #13 H4 1 1 5 0 110.913 110.549 0.364 0.002 0.636 C6 C5 #13 H5 1 1 5 0 109.398 110.549 -1.151 0.019 0.636 H4 C5 #13 H5 5 1 5 0 106.896 108.836 -1.940 0.043 0.516 O2 C6 #14 C5 6 1 1 0 110.919 108.133 2.786 0.166 0.992 O2 C6 #14 H6 6 1 5 0 107.528 108.577 -1.049 0.019 0.781 O2 C6 #14 H7 6 1 5 0 108.852 108.577 0.275 0.001 0.781 C5 C6 #14 H6 1 1 5 0 109.943 110.549 -0.606 0.005 0.636 C5 C6 #14 H7 1 1 5 0 111.480 110.549 0.931 0.012 0.636 H6 C6 #14 H7 5 1 5 0 107.991 108.836 -0.845 0.008 0.516 O2 C7 #15 C8 6 1 1 0 111.071 108.133 2.938 0.184 0.992 O2 C7 #15 H8 6 1 5 0 108.905 108.577 0.328 0.002 0.781 O2 C7 #15 H9 6 1 5 0 107.548 108.577 -1.029 0.018 0.781 C8 C7 #15 H8 1 1 5 0 111.319 110.549 0.770 0.008 0.636 C8 C7 #15 H9 1 1 5 0 109.897 110.549 -0.652 0.006 0.636 H8 C7 #15 H9 5 1 5 0 107.974 108.836 -0.862 0.008 0.516 N2 C8 #16 C7 40 1 1 0 109.243 108.678 0.565 0.008 1.130 N2 C8 #16 H10 40 1 5 0 108.172 109.870 -1.698 0.046 0.719 N2 C8 #16 H11 40 1 5 0 112.512 109.870 2.642 0.108 0.719 C7 C8 #16 H10 1 1 5 0 109.348 110.549 -1.201 0.020 0.636 C7 C8 #16 H11 1 1 5 0 110.624 110.549 0.075 0.000 0.636 H10 C8 #16 H11 5 1 5 0 106.849 108.836 -1.987 0.045 0.516 TOTAL ANGLE STRAIN ENERGY = 11.6013 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O3 S1 #2 O4 32 18 32 0 120.167 -0.757 -0.001 0.001 0.404 O4 S1 #2 O3 32 18 32 0 120.167 -0.757 0.000 0.000 0.404 O3 S1 #2 N1 32 18 9 0 108.696 -1.249 -0.001 0.001 0.300 N1 S1 #2 O3 9 18 32 0 108.696 -1.249 -0.020 0.019 0.300 O3 S1 #2 C2 32 18 2 0 107.894 -1.085 -0.001 0.001 0.300 C2 S1 #2 O3 2 18 32 0 107.894 -1.085 -0.015 0.012 0.300 O4 S1 #2 N1 32 18 9 0 108.628 -1.317 0.000 0.000 0.300 N1 S1 #2 O4 9 18 32 0 108.628 -1.317 -0.020 0.020 0.300 O4 S1 #2 C2 32 18 2 0 108.247 -0.732 0.000 0.000 0.300 C2 S1 #2 O4 2 18 32 0 108.247 -0.732 -0.015 0.008 0.300 N1 S1 #2 C2 9 18 2 0 101.633 4.784 -0.020 -0.074 0.300 C2 S1 #2 N1 2 18 9 0 101.633 4.784 -0.015 -0.053 0.300 C1 O1 #3 C3 3 6 2 0 118.123 19.685 0.014 0.035 0.052 C3 O1 #3 C1 2 6 3 0 118.123 19.685 0.038 -0.425 -0.228 C6 O2 #4 C7 1 6 1 0 110.986 4.060 0.022 0.071 0.309 C7 O2 #4 C6 1 6 1 0 110.986 4.060 0.020 0.064 0.309 S1 N1 #7 C1 18 9 3 0 120.851 6.108 -0.020 -0.157 0.500 C1 N1 #7 S1 3 9 18 0 120.851 6.108 -0.003 -0.014 0.300 C1 N2 #8 C5 3 40 1 0 119.036 0.717 0.015 0.008 0.300 C5 N2 #8 C1 1 40 3 0 119.036 0.717 0.033 0.018 0.300 C1 N2 #8 C8 3 40 1 0 121.210 2.891 0.015 0.034 0.300 C8 N2 #8 C1 1 40 3 0 121.210 2.891 0.030 0.065 0.300 C5 N2 #8 C8 1 40 1 0 110.546 -3.157 0.033 -0.078 0.300 C8 N2 #8 C5 1 40 1 0 110.546 -3.157 0.030 -0.071 0.300 O1 C1 #9 N1 6 3 9 0 124.347 4.869 0.014 0.050 0.300 N1 C1 #9 O1 9 3 6 0 124.347 4.869 -0.003 -0.011 0.300 O1 C1 #9 N2 6 3 40 0 112.376 -1.189 0.014 -0.012 0.300 N2 C1 #9 O1 40 3 6 0 112.376 -1.189 0.015 -0.014 0.300 N1 C1 #9 N2 9 3 40 0 123.260 -4.818 -0.003 0.024 0.680 N2 C1 #9 N1 40 3 9 0 123.260 -4.818 0.015 -0.049 0.260 S1 C2 #10 C3 18 2 2 0 118.401 3.840 -0.015 -0.071 0.500 C3 C2 #10 S1 2 2 18 0 118.401 3.840 0.003 0.010 0.300 S1 C2 #10 H1 18 2 5 0 116.557 -2.496 -0.015 0.032 0.350 H1 C2 #10 S1 5 2 18 0 116.557 -2.496 -0.004 0.001 0.050 C3 C2 #10 H1 2 2 5 0 124.826 3.822 0.003 0.007 0.207 H1 C2 #10 C3 5 2 2 0 124.826 3.822 -0.004 -0.006 0.157 O1 C3 #11 C2 6 2 2 0 121.147 -0.120 0.038 -0.007 0.576 C2 C3 #11 O1 2 2 6 0 121.147 -0.120 0.003 0.000 0.118 O1 C3 #11 C4 6 2 1 0 112.113 -3.405 0.038 -0.097 0.300 C4 C3 #11 O1 1 2 6 0 112.113 -3.405 0.021 -0.054 0.300 C2 C3 #11 C4 2 2 1 0 126.733 4.592 0.003 0.008 0.207 C4 C3 #11 C2 1 2 2 0 126.733 4.592 0.021 0.050 0.203 CL1 C4 #12 C3 12 1 2 0 115.133 5.723 0.001 0.006 0.500 C3 C4 #12 CL1 2 1 12 0 115.133 5.723 0.021 0.091 0.300 CL1 C4 #12 H2 12 1 5 0 106.994 -1.168 0.001 -0.001 0.380 H2 C4 #12 CL1 5 1 12 0 106.994 -1.168 0.002 0.000 -0.018 CL1 C4 #12 H3 12 1 5 0 107.187 -0.975 0.001 -0.001 0.380 H3 C4 #12 CL1 5 1 12 0 107.187 -0.975 0.002 0.000 -0.018 C3 C4 #12 H2 2 1 5 0 109.625 -0.666 0.021 -0.008 0.234 H2 C4 #12 C3 5 1 2 0 109.625 -0.666 0.002 0.000 0.088 C3 C4 #12 H3 2 1 5 0 109.621 -0.671 0.021 -0.008 0.234 H3 C4 #12 C3 5 1 2 0 109.621 -0.671 0.002 0.000 0.088 H2 C4 #12 H3 5 1 5 0 108.026 -0.810 0.002 0.000 0.115 H3 C4 #12 H2 5 1 5 0 108.026 -0.810 0.002 0.000 0.115 N2 C5 #13 C6 40 1 1 0 109.347 0.669 0.033 0.017 0.300 C6 C5 #13 N2 1 1 40 0 109.347 0.669 0.028 0.014 0.300 N2 C5 #13 H4 40 1 5 0 112.053 2.183 0.033 0.060 0.335 H4 C5 #13 N2 5 1 40 0 112.053 2.183 0.002 0.000 0.023 N2 C5 #13 H5 40 1 5 0 108.140 -1.730 0.033 -0.048 0.335 H5 C5 #13 N2 5 1 40 0 108.140 -1.730 0.004 0.000 0.023 C6 C5 #13 H4 1 1 5 0 110.913 0.364 0.028 0.006 0.227 H4 C5 #13 C6 5 1 1 0 110.913 0.364 0.002 0.000 0.070 C6 C5 #13 H5 1 1 5 0 109.398 -1.151 0.028 -0.019 0.227 H5 C5 #13 C6 5 1 1 0 109.398 -1.151 0.004 -0.001 0.070 H4 C5 #13 H5 5 1 5 0 106.896 -1.940 0.002 -0.001 0.115 H5 C5 #13 H4 5 1 5 0 106.896 -1.940 0.004 -0.002 0.115 O2 C6 #14 C5 6 1 1 0 110.919 2.786 0.022 0.066 0.417 C5 C6 #14 O2 1 1 6 0 110.919 2.786 0.028 0.034 0.173 O2 C6 #14 H6 6 1 5 0 107.528 -1.049 0.022 -0.026 0.436 H6 C6 #14 O2 5 1 6 0 107.528 -1.049 0.001 0.000 0.013 O2 C6 #14 H7 6 1 5 0 108.852 0.275 0.022 0.007 0.436 H7 C6 #14 O2 5 1 6 0 108.852 0.275 0.003 0.000 0.013 C5 C6 #14 H6 1 1 5 0 109.943 -0.606 0.028 -0.010 0.227 H6 C6 #14 C5 5 1 1 0 109.943 -0.606 0.001 0.000 0.070 C5 C6 #14 H7 1 1 5 0 111.480 0.931 0.028 0.015 0.227 H7 C6 #14 C5 5 1 1 0 111.480 0.931 0.003 0.001 0.070 H6 C6 #14 H7 5 1 5 0 107.991 -0.845 0.001 0.000 0.115 H7 C6 #14 H6 5 1 5 0 107.991 -0.845 0.003 -0.001 0.115 O2 C7 #15 C8 6 1 1 0 111.071 2.938 0.020 0.063 0.417 C8 C7 #15 O2 1 1 6 0 111.071 2.938 0.029 0.038 0.173 O2 C7 #15 H8 6 1 5 0 108.905 0.328 0.020 0.007 0.436 H8 C7 #15 O2 5 1 6 0 108.905 0.328 0.003 0.000 0.013 O2 C7 #15 H9 6 1 5 0 107.548 -1.029 0.020 -0.023 0.436 H9 C7 #15 O2 5 1 6 0 107.548 -1.029 0.001 0.000 0.013 C8 C7 #15 H8 1 1 5 0 111.319 0.770 0.029 0.013 0.227 H8 C7 #15 C8 5 1 1 0 111.319 0.770 0.003 0.000 0.070 C8 C7 #15 H9 1 1 5 0 109.897 -0.652 0.029 -0.011 0.227 H9 C7 #15 C8 5 1 1 0 109.897 -0.652 0.001 0.000 0.070 H8 C7 #15 H9 5 1 5 0 107.974 -0.862 0.003 -0.001 0.115 H9 C7 #15 H8 5 1 5 0 107.974 -0.862 0.001 0.000 0.115 N2 C8 #16 C7 40 1 1 0 109.243 0.565 0.030 0.013 0.300 C7 C8 #16 N2 1 1 40 0 109.243 0.565 0.029 0.013 0.300 N2 C8 #16 H10 40 1 5 0 108.172 -1.698 0.030 -0.043 0.335 H10 C8 #16 N2 5 1 40 0 108.172 -1.698 0.004 0.000 0.023 N2 C8 #16 H11 40 1 5 0 112.512 2.642 0.030 0.067 0.335 H11 C8 #16 N2 5 1 40 0 112.512 2.642 0.001 0.000 0.023 C7 C8 #16 H10 1 1 5 0 109.348 -1.201 0.029 -0.020 0.227 H10 C8 #16 C7 5 1 1 0 109.348 -1.201 0.004 -0.001 0.070 C7 C8 #16 H11 1 1 5 0 110.624 0.075 0.029 0.001 0.227 H11 C8 #16 C7 5 1 1 0 110.624 0.075 0.001 0.000 0.070 H10 C8 #16 H11 5 1 5 0 106.849 -1.987 0.004 -0.002 0.115 H11 C8 #16 H10 5 1 5 0 106.849 -1.987 0.001 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3484 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N2 C5 C8 #16 3 40 1 1 -30.440 -0.102 -0.005 C1 N2 C8 C5 #13 3 40 1 1 31.192 -0.107 -0.005 C5 N2 C8 C1 #9 1 40 1 3 -28.233 -0.087 -0.005 O1 C1 N1 N2 #8 6 3 9 40 1.343 0.005 0.130 O1 C1 N2 N1 #7 6 3 40 9 -1.199 0.004 0.130 N1 C1 N2 O1 #3 9 3 40 6 1.326 0.005 0.130 S1 C2 C3 H1 #17 18 2 2 5 -4.539 0.009 0.020 S1 C2 H1 C3 #11 18 2 5 2 4.464 0.009 0.020 C3 C2 H1 S1 #2 2 2 5 18 -4.865 0.010 0.020 O1 C3 C2 C4 #12 6 2 2 1 -0.864 0.000 0.020 O1 C3 C4 C2 #10 6 2 1 2 0.799 0.000 0.020 C2 C3 C4 O1 #3 2 2 1 6 -0.923 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.2522 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C4 #12 C3 #11 O1 12 1 2 6 0 -177.189 0.000 0.000 0.000 0.000 CL1 C4 #12 C3 #11 C2 12 1 2 2 0 1.814 -0.649 0.000 0.000 -0.650 S1 N1 #7 C1 #9 O1 18 9 3 6 0 9.586 0.444 0.000 16.000 0.000 S1 N1 #7 C1 #9 N2 18 9 3 40 0 -172.020 0.308 0.000 16.000 0.000 S1 C2 #10 C3 #11 O1 18 2 2 6 0 -6.632 0.160 0.000 12.000 0.000 S1 C2 #10 C3 #11 C4 18 2 2 1 0 174.447 0.112 0.000 12.000 0.000 O1 C1 #9 N2 #8 C5 6 3 40 1 0 -171.831 0.079 0.000 3.900 0.000 O1 C1 #9 N2 #8 C8 6 3 40 1 0 -28.156 0.868 0.000 3.900 0.000 O1 C3 #11 C2 #10 H1 6 2 2 5 0 178.900 0.004 0.000 12.000 0.000 O1 C3 #11 C4 #12 H2 6 2 1 5 0 -56.523 0.000 0.000 0.000 0.000 O1 C3 #11 C4 #12 H3 6 2 1 5 0 61.896 0.000 0.000 0.000 0.000 O2 C6 #14 C5 #13 N2 6 1 1 40 0 57.500 0.001 0.000 0.000 0.300 O2 C6 #14 C5 #13 H4 6 1 1 5 0 -178.433 0.001 -0.654 1.072 0.279 O2 C6 #14 C5 #13 H5 6 1 1 5 0 -60.760 0.330 -0.654 1.072 0.279 O2 C7 #15 C8 #16 N2 6 1 1 40 0 -57.579 0.001 0.000 0.000 0.300 O2 C7 #15 C8 #16 H10 6 1 1 5 0 60.628 0.327 -0.654 1.072 0.279 O2 C7 #15 C8 #16 H11 6 1 1 5 0 178.040 0.002 -0.654 1.072 0.279 O3 S1 #2 N1 #7 C1 32 18 9 3 0 -148.516 0.000 0.000 0.000 0.000 O3 S1 #2 C2 #10 C3 32 18 2 2 0 147.226 0.000 0.000 0.000 0.000 O3 S1 #2 C2 #10 H1 32 18 2 5 0 -37.850 0.000 0.000 0.000 0.000 O4 S1 #2 N1 #7 C1 32 18 9 3 0 79.115 0.000 0.000 0.000 0.000 O4 S1 #2 C2 #10 C3 32 18 2 2 0 -81.285 0.000 0.000 0.000 0.000 O4 S1 #2 C2 #10 H1 32 18 2 5 0 93.639 0.000 0.000 0.000 0.000 N1 S1 #2 C2 #10 C3 9 18 2 2 0 32.998 0.000 0.000 0.000 0.000 N1 S1 #2 C2 #10 H1 9 18 2 5 0 -152.078 0.000 0.000 0.000 0.000 N1 C1 #9 O1 #3 C3 9 3 6 2 0 25.018 0.984 0.000 5.500 0.000 N1 C1 #9 N2 #8 C5 9 3 40 1 0 9.604 0.109 0.000 3.900 0.000 N1 C1 #9 N2 #8 C8 9 3 40 1 0 153.279 0.789 0.000 3.900 0.000 N2 C1 #9 O1 #3 C3 40 3 6 2 0 -153.529 1.093 0.000 5.500 0.000 N2 C5 #13 C6 #14 H6 40 1 1 5 0 176.295 0.003 0.000 0.000 0.300 N2 C5 #13 C6 #14 H7 40 1 1 5 0 -63.977 0.003 0.000 0.000 0.300 N2 C8 #16 C7 #15 H8 40 1 1 5 0 63.961 0.003 0.000 0.000 0.300 N2 C8 #16 C7 #15 H9 40 1 1 5 0 -176.466 0.003 0.000 0.000 0.300 C1 O1 #3 C3 #11 C2 3 6 2 2 0 -25.151 -1.368 -1.712 2.596 -0.330 C1 O1 #3 C3 #11 C4 3 6 2 1 0 153.916 0.599 0.000 3.100 0.000 C1 N1 #7 S1 #2 C2 3 9 18 2 0 -34.885 0.000 0.000 0.000 0.000 C1 N2 #8 C5 #13 C6 3 40 1 1 0 89.824 0.124 0.000 0.000 0.250 C1 N2 #8 C5 #13 H4 3 40 1 5 0 -33.572 0.102 0.000 0.000 0.250 C1 N2 #8 C5 #13 H5 3 40 1 5 0 -151.134 0.118 0.000 0.000 0.250 C1 N2 #8 C8 #16 C7 3 40 1 1 0 -89.083 0.119 0.000 0.000 0.250 C1 N2 #8 C8 #16 H10 3 40 1 5 0 151.975 0.112 0.000 0.000 0.250 C1 N2 #8 C8 #16 H11 3 40 1 5 0 34.183 0.098 0.000 0.000 0.250 C2 C3 #11 C4 #12 H2 2 2 1 5 0 122.480 -0.709 0.501 -0.410 -0.535 C2 C3 #11 C4 #12 H3 2 2 1 5 0 -119.100 -0.719 0.501 -0.410 -0.535 C4 C3 #11 C2 #10 H1 1 2 2 5 0 -0.021 0.000 0.000 12.000 0.000 C5 N2 #8 C8 #16 C7 1 40 1 1 0 57.337 0.001 0.000 0.000 0.250 C5 N2 #8 C8 #16 H10 1 40 1 5 0 -61.604 0.000 0.000 0.000 0.250 C5 N2 #8 C8 #16 H11 1 40 1 5 0 -179.397 0.000 0.000 0.000 0.250 C5 C6 #14 O2 #4 C7 1 1 6 1 0 -58.387 0.030 -0.681 0.755 0.755 C6 O2 #4 C7 #15 C8 1 6 1 1 0 58.454 0.031 -0.681 0.755 0.755 C6 O2 #4 C7 #15 H8 1 6 1 5 0 -64.487 0.676 0.571 0.319 0.570 C6 O2 #4 C7 #15 H9 1 6 1 5 0 178.743 0.001 0.571 0.319 0.570 C6 C5 #13 N2 #8 C8 1 1 40 1 0 -57.421 0.001 0.000 0.000 0.250 C7 O2 #4 C6 #14 H6 1 6 1 5 0 -178.629 0.001 0.571 0.319 0.570 C7 O2 #4 C6 #14 H7 1 6 1 5 0 64.620 0.677 0.571 0.319 0.570 C8 N2 #8 C5 #13 H4 1 40 1 5 0 179.183 0.000 0.000 0.000 0.250 C8 N2 #8 C5 #13 H5 1 40 1 5 0 61.622 0.000 0.000 0.000 0.250 H4 C5 #13 C6 #14 H6 5 1 1 5 0 -59.637 -0.818 0.284 -1.386 0.314 H4 C5 #13 C6 #14 H7 5 1 1 5 0 60.091 -0.829 0.284 -1.386 0.314 H5 C5 #13 C6 #14 H6 5 1 1 5 0 58.035 -0.780 0.284 -1.386 0.314 H5 C5 #13 C6 #14 H7 5 1 1 5 0 177.763 -0.001 0.284 -1.386 0.314 H8 C7 #15 C8 #16 H10 5 1 1 5 0 -177.832 -0.001 0.284 -1.386 0.314 H8 C7 #15 C8 #16 H11 5 1 1 5 0 -60.420 -0.836 0.284 -1.386 0.314 H9 C7 #15 C8 #16 H10 5 1 1 5 0 -58.258 -0.785 0.284 -1.386 0.314 H9 C7 #15 C8 #16 H11 5 1 1 5 0 59.154 -0.807 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 0.0131 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -48.119 21.697 50.706 -29.010 -69.584 -0.232 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S1 #2 CL1 #1 4.813 -0.145 0.028 -0.173 -29.805 4.044 0.272 O1 #3 CL1 #1 4.031 -0.124 0.077 -0.200 4.012 3.866 0.132 O1 #3 S1 #2 2.901 1.677 3.227 -1.550 -28.797 3.807 0.133 O3 #5 O1 #3 4.160 -0.047 0.011 -0.058 11.624 3.590 0.076 O4 #6 O1 #3 3.375 -0.062 0.166 -0.228 14.288 3.590 0.076 N2 #8 S1 #2 3.827 -0.134 0.204 -0.338 -76.210 3.945 0.138 N2 #8 O2 #4 2.863 0.846 1.654 -0.807 37.743 3.742 0.071 N2 #8 O4 #6 4.368 -0.044 0.010 -0.055 38.512 3.767 0.072 C1 #9 O2 #4 3.851 -0.066 0.056 -0.123 -30.983 3.799 0.067 C1 #9 O3 #5 3.625 -0.060 0.133 -0.193 -28.631 3.823 0.068 C1 #9 O4 #6 3.159 0.217 0.689 -0.472 -32.790 3.823 0.068 C2 #10 CL1 #1 3.103 2.162 3.934 -1.772 3.826 4.142 0.136 C2 #10 N2 #8 4.145 -0.066 0.051 -0.118 10.419 4.055 0.068 C2 #10 C1 #9 2.795 3.086 4.658 -1.572 -9.502 4.095 0.067 C3 #11 O3 #5 3.717 -0.052 0.141 -0.193 2.643 3.955 0.064 C3 #11 O4 #6 3.262 0.214 0.663 -0.450 3.006 3.955 0.064 C3 #11 N1 #7 2.810 2.351 3.680 -1.329 3.417 4.015 0.066 C3 #11 N2 #8 3.550 0.029 0.352 -0.323 3.354 4.055 0.068 C4 #12 S1 #2 4.079 -0.130 0.094 -0.225 38.868 3.968 0.135 C4 #12 N1 #7 4.268 -0.053 0.019 -0.073 -21.009 3.867 0.069 C4 #12 C1 #9 3.645 -0.041 0.192 -0.233 18.759 3.961 0.068 C5 #13 S1 #2 4.410 -0.101 0.034 -0.135 41.362 3.968 0.135 C5 #13 O1 #3 3.661 -0.066 0.099 -0.165 -5.616 3.771 0.068 C5 #13 N1 #7 2.824 1.507 2.564 -1.058 -20.404 3.867 0.069 C6 #14 O1 #3 4.335 -0.043 0.011 -0.054 -4.807 3.771 0.068 C6 #14 N1 #7 3.526 -0.033 0.220 -0.253 -16.589 3.867 0.069 C6 #14 C1 #9 3.261 0.234 0.713 -0.479 13.689 3.961 0.068 C7 #15 O1 #3 3.611 -0.063 0.118 -0.180 -5.758 3.771 0.068 C7 #15 N1 #7 4.203 -0.057 0.024 -0.080 -13.949 3.867 0.069 C7 #15 C1 #9 3.279 0.209 0.672 -0.463 13.618 3.961 0.068 C7 #15 C5 #13 2.848 1.655 2.756 -1.101 8.880 3.938 0.068 C8 #16 O1 #3 2.741 1.564 2.632 -1.068 -7.466 3.771 0.068 C8 #16 N1 #7 3.652 -0.059 0.143 -0.201 -15.843 3.867 0.069 C8 #16 C3 #11 4.132 -0.066 0.056 -0.121 -1.802 4.075 0.067 C8 #16 C6 #14 2.852 1.631 2.723 -1.092 8.870 3.938 0.068 H1 #17 CL1 #1 2.759 0.923 1.642 -0.718 -5.143 3.713 0.053 H1 #17 O1 #3 3.402 -0.034 0.026 -0.061 -2.453 3.325 0.035 H1 #17 O3 #5 2.776 0.116 0.358 -0.242 -8.594 3.368 0.034 H1 #17 O4 #6 3.165 -0.028 0.076 -0.103 -7.554 3.368 0.034 H1 #17 N1 #7 3.526 -0.031 0.027 -0.058 -6.665 3.489 0.031 H1 #17 C1 #9 3.857 -0.024 0.013 -0.037 8.286 3.633 0.027 H1 #17 C4 #12 2.869 0.177 0.421 -0.244 5.480 3.599 0.028 H2 #18 O1 #3 2.656 0.215 0.519 -0.303 0.000 3.325 0.035 H2 #18 C1 #9 3.779 -0.026 0.017 -0.042 0.000 3.633 0.027 H2 #18 C2 #10 3.244 0.031 0.167 -0.136 0.000 3.793 0.025 H3 #19 O1 #3 2.696 0.164 0.440 -0.275 0.000 3.325 0.035 H3 #19 C2 #10 3.227 0.037 0.178 -0.141 0.000 3.793 0.025 H4 #20 S1 #2 4.039 -0.041 0.014 -0.055 0.000 3.643 0.054 H4 #20 O2 #4 3.401 -0.034 0.026 -0.061 0.000 3.325 0.035 H4 #20 N1 #7 2.510 0.811 1.335 -0.524 0.000 3.489 0.031 H4 #20 C1 #9 2.649 0.611 1.035 -0.424 0.000 3.633 0.027 H4 #20 C7 #15 3.855 -0.024 0.012 -0.036 0.000 3.599 0.028 H4 #20 C8 #16 3.398 -0.024 0.058 -0.082 0.000 3.599 0.028 H5 #21 O2 #4 2.712 0.147 0.413 -0.265 0.000 3.325 0.035 H5 #21 N1 #7 3.788 -0.026 0.011 -0.036 0.000 3.489 0.031 H5 #21 C1 #9 3.314 -0.013 0.087 -0.100 0.000 3.633 0.027 H5 #21 C7 #15 3.230 -0.006 0.108 -0.114 0.000 3.599 0.028 H5 #21 C8 #16 2.664 0.518 0.912 -0.394 0.000 3.599 0.028 H6 #22 N2 #8 3.410 -0.027 0.052 -0.079 0.000 3.563 0.030 H6 #22 C7 #15 3.304 -0.016 0.082 -0.098 0.000 3.599 0.028 H6 #22 C8 #16 3.830 -0.025 0.013 -0.037 0.000 3.599 0.028 H6 #22 H4 #20 2.517 0.037 0.164 -0.127 0.000 2.970 0.022 H6 #22 H5 #21 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H7 #23 N1 #7 3.138 -0.008 0.117 -0.124 0.000 3.489 0.031 H7 #23 N2 #8 2.763 0.291 0.601 -0.309 0.000 3.563 0.030 H7 #23 C1 #9 3.099 0.039 0.193 -0.155 0.000 3.633 0.027 H7 #23 C7 #15 2.650 0.554 0.961 -0.407 0.000 3.599 0.028 H7 #23 C8 #16 3.281 -0.013 0.089 -0.103 0.000 3.599 0.028 H7 #23 H4 #20 2.543 0.026 0.145 -0.118 0.000 2.970 0.022 H7 #23 H5 #21 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022 H8 #24 O1 #3 3.332 -0.035 0.034 -0.070 0.000 3.325 0.035 H8 #24 N2 #8 2.757 0.299 0.612 -0.313 0.000 3.563 0.030 H8 #24 C1 #9 3.115 0.032 0.182 -0.149 0.000 3.633 0.027 H8 #24 C5 #13 3.276 -0.013 0.091 -0.104 0.000 3.599 0.028 H8 #24 C6 #14 2.649 0.555 0.963 -0.408 0.000 3.599 0.028 H8 #24 H7 #23 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H9 #25 N2 #8 3.407 -0.027 0.052 -0.080 0.000 3.563 0.030 H9 #25 C5 #13 3.827 -0.025 0.013 -0.038 0.000 3.599 0.028 H9 #25 C6 #14 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H10 #26 O1 #3 3.637 -0.028 0.011 -0.039 0.000 3.325 0.035 H10 #26 O2 #4 2.712 0.147 0.411 -0.265 0.000 3.325 0.035 H10 #26 C1 #9 3.332 -0.015 0.081 -0.096 0.000 3.633 0.027 H10 #26 C5 #13 2.663 0.519 0.913 -0.394 0.000 3.599 0.028 H10 #26 C6 #14 3.232 -0.006 0.107 -0.113 0.000 3.599 0.028 H10 #26 H5 #21 2.426 0.087 0.248 -0.161 0.000 2.970 0.022 H10 #26 H8 #24 3.085 -0.020 0.013 -0.034 0.000 2.970 0.022 H10 #26 H9 #25 2.485 0.051 0.189 -0.137 0.000 2.970 0.022 H11 #27 O1 #3 2.367 1.035 1.669 -0.634 0.000 3.325 0.035 H11 #27 O2 #4 3.399 -0.035 0.027 -0.061 0.000 3.325 0.035 H11 #27 C1 #9 2.697 0.489 0.867 -0.378 0.000 3.633 0.027 H11 #27 C3 #11 3.658 -0.023 0.039 -0.062 0.000 3.793 0.025 H11 #27 C5 #13 3.401 -0.024 0.057 -0.081 0.000 3.599 0.028 H11 #27 C6 #14 3.858 -0.024 0.011 -0.036 0.000 3.599 0.028 H11 #27 H8 #24 2.539 0.028 0.147 -0.120 0.000 2.970 0.022 H11 #27 H9 #25 2.509 0.040 0.169 -0.129 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIMETHYL 2-CHLORO-2-(3,4,5-TRICHLOROTHIEN-2-YL)MALONATE 981051421 New Structure Name/Conformational Index: VEJWOW RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI C1 #2 C5A C2 #3 C5B C3 #4 C5B C4 #5 C5A C5 #6 CR C6 #7 COO O1 #8 OC=O C7 #9 CR O2 #10 O=CO C8 #11 COO O3 #12 OC=O C9 #13 CR O4 #14 O=CO CL1 #15 CL CL2 #16 CL CL3 #17 CL CL4 #18 CL H1 #19 HC H2 #20 HC H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 C1 #2 63 C2 #3 64 C3 #4 64 C4 #5 63 C5 #6 1 C6 #7 3 O1 #8 6 C7 #9 1 O2 #10 7 C8 #11 3 O3 #12 6 C9 #13 1 O4 #14 7 CL1 #15 12 CL2 #16 12 CL3 #17 12 CL4 #18 12 H1 #19 5 H2 #20 5 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 O1 #8 0.000 C7 #9 0.000 O2 #10 0.000 C8 #11 0.000 O3 #12 0.000 C9 #13 0.000 O4 #14 0.000 CL1 #15 0.000 CL2 #16 0.000 CL3 #17 0.000 CL4 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.080 C1 #2 0.164 C2 #3 0.123 C3 #4 0.123 C4 #5 -0.140 C5 #6 0.592 C6 #7 0.659 O1 #8 -0.430 C7 #9 0.280 O2 #10 -0.570 C8 #11 0.659 O3 #12 -0.430 C9 #13 0.280 O4 #14 -0.570 CL1 #15 -0.290 CL2 #16 -0.124 CL3 #17 -0.123 CL4 #18 -0.123 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 53.96771 Bond Stretching 3.53445 Angle Bending 5.98049 Out-of-Plane Bending 0.17715 Stretch-Bend 0.41793 Bond Torsion Rotatable Bonds 5.54350 Ring Bonds 0.00249 Total Torsion 5.54599 Nonbonded vdW Repulsion 54.46035 vdW Attraction -36.07252 Net vdW 18.38784 Electrostatic 19.92386 RMS gradient = 3.19E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #2 44 63 0 1.687 1.717 -0.030 0.241 3.589 S1 #1 C4 #5 44 63 0 1.728 1.717 0.011 0.029 3.589 C1 #2 C2 #3 63 64 0 1.370 1.377 -0.007 0.026 7.118 C1 #2 CL2 #16 63 12 0 1.721 1.718 0.003 0.003 3.413 C2 #3 C3 #4 64 64 0 1.433 1.418 0.015 0.072 4.313 C2 #3 CL3 #17 64 12 0 1.716 1.699 0.017 0.077 3.649 C3 #4 C4 #5 64 63 0 1.394 1.377 0.017 0.150 7.118 C3 #4 CL4 #18 64 12 0 1.723 1.699 0.024 0.142 3.649 C4 #5 C5 #6 63 1 0 1.534 1.471 0.063 1.131 4.481 C5 #6 C6 #7 1 3 0 1.532 1.492 0.040 0.444 4.190 C5 #6 C8 #11 1 3 0 1.532 1.492 0.040 0.439 4.190 C5 #6 CL1 #15 1 12 0 1.821 1.773 0.048 0.442 2.974 C6 #7 O1 #8 3 6 0 1.370 1.355 0.015 0.096 5.801 C6 #7 O2 #10 3 7 0 1.227 1.222 0.005 0.027 12.950 O1 #8 C7 #9 6 1 0 1.430 1.418 0.012 0.048 5.047 C7 #9 H1 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #9 H2 #20 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #9 H3 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #11 O3 #12 3 6 0 1.369 1.355 0.014 0.084 5.801 C8 #11 O4 #14 3 7 0 1.228 1.222 0.006 0.029 12.950 O3 #12 C9 #13 6 1 0 1.430 1.418 0.012 0.053 5.047 C9 #13 H4 #22 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #13 H5 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C9 #13 H6 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 3.5345 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 92.669 88.495 4.174 0.727 1.962 S1 C1 #2 C2 44 63 64 0 113.477 108.480 4.997 0.451 0.853 S1 C1 #2 CL2 44 63 12 0 118.576 119.321 -0.745 0.013 1.035 C2 C1 #2 CL2 64 63 12 0 127.946 126.226 1.720 0.054 0.838 C1 C2 #3 C3 63 64 64 0 110.882 108.239 2.643 0.130 0.866 C1 C2 #3 CL3 63 64 12 0 125.063 126.259 -1.196 0.027 0.845 C3 C2 #3 CL3 64 64 12 0 124.055 124.058 -0.003 0.000 0.869 C2 C3 #4 C4 64 64 63 0 113.176 108.239 4.937 0.447 0.866 C2 C3 #4 CL4 64 64 12 0 122.197 124.058 -1.861 0.067 0.869 C4 C3 #4 CL4 63 64 12 0 124.625 126.259 -1.634 0.050 0.845 S1 C4 #5 C3 44 63 64 0 109.796 108.480 1.316 0.032 0.853 S1 C4 #5 C5 44 63 1 0 121.441 122.101 -0.660 0.009 0.902 C3 C4 #5 C5 64 63 1 0 128.764 131.378 -2.614 0.112 0.737 C4 C5 #6 C6 63 1 3 0 112.151 107.077 5.074 0.582 1.069 C4 C5 #6 C8 63 1 3 0 112.931 107.077 5.854 0.770 1.069 C4 C5 #6 CL1 63 1 12 0 107.202 109.474 -2.272 0.123 1.071 C6 C5 #6 C8 3 1 3 0 110.043 111.746 -1.703 0.063 0.974 C6 C5 #6 CL1 3 1 12 0 107.641 106.064 1.577 0.061 1.136 C8 C5 #6 CL1 3 1 12 0 106.535 106.064 0.471 0.005 1.136 C5 C6 #7 O1 1 3 6 0 111.955 109.716 2.239 0.113 1.043 C5 C6 #7 O2 1 3 7 0 125.024 124.410 0.614 0.008 0.938 O1 C6 #7 O2 6 3 7 0 122.931 124.425 -1.494 0.057 1.155 C6 O1 #8 C7 3 6 1 0 114.410 108.055 6.355 0.781 0.923 O1 C7 #9 H1 6 1 5 0 107.983 108.577 -0.594 0.006 0.781 O1 C7 #9 H2 6 1 5 0 110.512 108.577 1.935 0.063 0.781 O1 C7 #9 H3 6 1 5 0 110.383 108.577 1.806 0.055 0.781 H1 C7 #9 H2 5 1 5 0 108.461 108.836 -0.375 0.002 0.516 H1 C7 #9 H3 5 1 5 0 108.505 108.836 -0.331 0.001 0.516 H2 C7 #9 H3 5 1 5 0 110.905 108.836 2.069 0.048 0.516 C5 C8 #11 O3 1 3 6 0 111.507 109.716 1.791 0.072 1.043 C5 C8 #11 O4 1 3 7 0 125.537 124.410 1.127 0.026 0.938 O3 C8 #11 O4 6 3 7 0 122.855 124.425 -1.570 0.063 1.155 C8 O3 #12 C9 3 6 1 0 114.441 108.055 6.386 0.788 0.923 O3 C9 #13 H4 6 1 5 0 110.501 108.577 1.924 0.063 0.781 O3 C9 #13 H5 6 1 5 0 110.386 108.577 1.809 0.055 0.781 O3 C9 #13 H6 6 1 5 0 107.974 108.577 -0.603 0.006 0.781 H4 C9 #13 H5 5 1 5 0 110.900 108.836 2.064 0.048 0.516 H4 C9 #13 H6 5 1 5 0 108.488 108.836 -0.348 0.001 0.516 H5 C9 #13 H6 5 1 5 0 108.501 108.836 -0.335 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 5.9805 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C4 63 44 63 0 92.669 4.174 -0.030 -0.184 0.591 C4 S1 #1 C1 63 44 63 0 92.669 4.174 0.011 0.067 0.591 S1 C1 #2 C2 44 63 64 0 113.477 4.997 -0.030 -0.216 0.581 C2 C1 #2 S1 64 63 44 0 113.477 4.997 -0.007 -0.038 0.426 S1 C1 #2 CL2 44 63 12 0 118.576 -0.745 -0.030 0.028 0.500 CL2 C1 #2 S1 12 63 44 0 118.576 -0.745 0.003 -0.003 0.500 C2 C1 #2 CL2 64 63 12 0 127.946 1.720 -0.007 -0.009 0.300 CL2 C1 #2 C2 12 63 64 0 127.946 1.720 0.003 0.007 0.500 C1 C2 #3 C3 63 64 64 0 110.882 2.643 -0.007 -0.010 0.206 C3 C2 #3 C1 64 64 63 0 110.882 2.643 0.015 0.003 0.030 C1 C2 #3 CL3 63 64 12 0 125.063 -1.196 -0.007 0.006 0.300 CL3 C2 #3 C1 12 64 63 0 125.063 -1.196 0.017 -0.026 0.500 C3 C2 #3 CL3 64 64 12 0 124.055 -0.003 0.015 0.000 0.300 CL3 C2 #3 C3 12 64 64 0 124.055 -0.003 0.017 0.000 0.500 C2 C3 #4 C4 64 64 63 0 113.176 4.937 0.015 0.006 0.030 C4 C3 #4 C2 63 64 64 0 113.176 4.937 0.017 0.045 0.206 C2 C3 #4 CL4 64 64 12 0 122.197 -1.861 0.015 -0.022 0.300 CL4 C3 #4 C2 12 64 64 0 122.197 -1.861 0.024 -0.056 0.500 C4 C3 #4 CL4 63 64 12 0 124.625 -1.634 0.017 -0.021 0.300 CL4 C3 #4 C4 12 64 63 0 124.625 -1.634 0.024 -0.049 0.500 S1 C4 #5 C3 44 63 64 0 109.796 1.316 0.011 0.021 0.581 C3 C4 #5 S1 64 63 44 0 109.796 1.316 0.017 0.025 0.426 S1 C4 #5 C5 44 63 1 0 121.441 -0.660 0.011 -0.009 0.500 C5 C4 #5 S1 1 63 44 0 121.441 -0.660 0.063 -0.031 0.300 C3 C4 #5 C5 64 63 1 0 128.764 -2.614 0.017 -0.034 0.300 C5 C4 #5 C3 1 63 64 0 128.764 -2.614 0.063 -0.124 0.300 C4 C5 #6 C6 63 1 3 0 112.151 5.074 0.063 0.241 0.300 C6 C5 #6 C4 3 1 63 0 112.151 5.074 0.040 0.153 0.300 C4 C5 #6 C8 63 1 3 0 112.931 5.854 0.063 0.278 0.300 C8 C5 #6 C4 3 1 63 0 112.931 5.854 0.040 0.175 0.300 C4 C5 #6 CL1 63 1 12 0 107.202 -2.272 0.063 -0.108 0.300 CL1 C5 #6 C4 12 1 63 0 107.202 -2.272 0.048 -0.136 0.500 C6 C5 #6 C8 3 1 3 0 110.043 -1.703 0.040 -0.051 0.300 C8 C5 #6 C6 3 1 3 0 110.043 -1.703 0.040 -0.051 0.300 C6 C5 #6 CL1 3 1 12 0 107.641 1.577 0.040 0.047 0.300 CL1 C5 #6 C6 12 1 3 0 107.641 1.577 0.048 0.094 0.500 C8 C5 #6 CL1 3 1 12 0 106.535 0.471 0.040 0.014 0.300 CL1 C5 #6 C8 12 1 3 0 106.535 0.471 0.048 0.028 0.500 C5 C6 #7 O1 1 3 6 0 111.955 2.239 0.040 0.076 0.338 O1 C6 #7 C5 6 3 1 0 111.955 2.239 0.015 0.063 0.732 C5 C6 #7 O2 1 3 7 0 125.024 0.614 0.040 0.009 0.154 O2 C6 #7 C5 7 3 1 0 125.024 0.614 0.005 0.007 0.856 O1 C6 #7 O2 6 3 7 0 122.931 -1.494 0.015 -0.029 0.494 O2 C6 #7 O1 7 3 6 0 122.931 -1.494 0.005 -0.012 0.578 C6 O1 #8 C7 3 6 1 0 114.410 6.355 0.015 0.062 0.252 C7 O1 #8 C6 1 6 3 0 114.410 6.355 0.012 -0.028 -0.153 O1 C7 #9 H1 6 1 5 0 107.983 -0.594 0.012 -0.008 0.436 H1 C7 #9 O1 5 1 6 0 107.983 -0.594 0.000 0.000 0.013 O1 C7 #9 H2 6 1 5 0 110.512 1.935 0.012 0.025 0.436 H2 C7 #9 O1 5 1 6 0 110.512 1.935 0.001 0.000 0.013 O1 C7 #9 H3 6 1 5 0 110.383 1.806 0.012 0.023 0.436 H3 C7 #9 O1 5 1 6 0 110.383 1.806 0.001 0.000 0.013 H1 C7 #9 H2 5 1 5 0 108.461 -0.375 0.000 0.000 0.115 H2 C7 #9 H1 5 1 5 0 108.461 -0.375 0.001 0.000 0.115 H1 C7 #9 H3 5 1 5 0 108.505 -0.331 0.000 0.000 0.115 H3 C7 #9 H1 5 1 5 0 108.505 -0.331 0.001 0.000 0.115 H2 C7 #9 H3 5 1 5 0 110.905 2.069 0.001 0.001 0.115 H3 C7 #9 H2 5 1 5 0 110.905 2.069 0.001 0.001 0.115 C5 C8 #11 O3 1 3 6 0 111.507 1.791 0.040 0.060 0.338 O3 C8 #11 C5 6 3 1 0 111.507 1.791 0.014 0.047 0.732 C5 C8 #11 O4 1 3 7 0 125.537 1.127 0.040 0.017 0.154 O4 C8 #11 C5 7 3 1 0 125.537 1.127 0.006 0.014 0.856 O3 C8 #11 O4 6 3 7 0 122.855 -1.570 0.014 -0.028 0.494 O4 C8 #11 O3 7 3 6 0 122.855 -1.570 0.006 -0.013 0.578 C8 O3 #12 C9 3 6 1 0 114.441 6.386 0.014 0.058 0.252 C9 O3 #12 C8 1 6 3 0 114.441 6.386 0.012 -0.030 -0.153 O3 C9 #13 H4 6 1 5 0 110.501 1.924 0.012 0.026 0.436 H4 C9 #13 O3 5 1 6 0 110.501 1.924 0.001 0.000 0.013 O3 C9 #13 H5 6 1 5 0 110.386 1.809 0.012 0.024 0.436 H5 C9 #13 O3 5 1 6 0 110.386 1.809 0.001 0.000 0.013 O3 C9 #13 H6 6 1 5 0 107.974 -0.603 0.012 -0.008 0.436 H6 C9 #13 O3 5 1 6 0 107.974 -0.603 0.000 0.000 0.013 H4 C9 #13 H5 5 1 5 0 110.900 2.064 0.001 0.001 0.115 H5 C9 #13 H4 5 1 5 0 110.900 2.064 0.001 0.001 0.115 H4 C9 #13 H6 5 1 5 0 108.488 -0.348 0.001 0.000 0.115 H6 C9 #13 H4 5 1 5 0 108.488 -0.348 0.000 0.000 0.115 H5 C9 #13 H6 5 1 5 0 108.501 -0.335 0.001 0.000 0.115 H6 C9 #13 H5 5 1 5 0 108.501 -0.335 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4179 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 CL2 #16 44 63 64 12 -0.214 0.000 0.050 S1 C1 CL2 C2 #3 44 63 12 64 0.224 0.000 0.050 C2 C1 CL2 S1 #1 64 63 12 44 -0.249 0.000 0.050 C1 C2 C3 CL3 #17 63 64 64 12 -0.175 0.000 0.040 C1 C2 CL3 C3 #4 63 64 12 64 0.199 0.000 0.040 C3 C2 CL3 C1 #2 64 64 12 63 -0.197 0.000 0.040 C2 C3 C4 CL4 #18 64 64 63 12 -0.315 0.000 0.040 C2 C3 CL4 C4 #5 64 64 12 63 0.342 0.000 0.040 C4 C3 CL4 C2 #3 63 64 12 64 -0.352 0.000 0.040 S1 C4 C3 C5 #6 44 63 64 1 0.081 0.000 0.050 S1 C4 C5 C3 #4 44 63 1 64 -0.089 0.000 0.050 C3 C4 C5 S1 #1 64 63 1 44 0.098 0.000 0.050 C5 C6 O1 O2 #10 1 3 6 7 2.778 0.024 0.141 C5 C6 O2 O1 #8 1 3 7 6 -3.146 0.031 0.141 O1 C6 O2 C5 #6 6 3 7 1 3.070 0.029 0.141 C5 C8 O3 O4 #14 1 3 6 7 2.917 0.026 0.141 C5 C8 O4 O3 #12 1 3 7 6 -3.336 0.034 0.141 O3 C8 O4 C5 #6 6 3 7 1 3.231 0.032 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1772 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #2 C2 #3 C3 44 63 64 64 0 -0.091 0.000 0.000 7.000 0.000 S1 C1 #2 C2 #3 CL3 44 63 64 12 0 179.696 0.000 0.000 7.000 0.000 S1 C4 #5 C3 #4 C2 44 63 64 64 0 0.209 0.000 0.000 7.000 0.000 S1 C4 #5 C3 #4 CL4 44 63 64 12 0 -179.408 0.001 0.000 7.000 0.000 S1 C4 #5 C5 #6 C6 44 63 1 3 0 125.318 0.000 0.000 0.000 0.000 S1 C4 #5 C5 #6 C8 44 63 1 3 0 0.288 0.000 0.000 0.000 0.000 S1 C4 #5 C5 #6 CL1 44 63 1 12 0 -116.742 0.000 0.000 0.000 0.000 C1 S1 #1 C4 #5 C3 63 44 63 64 0 -0.220 0.000 0.000 7.000 0.000 C1 S1 #1 C4 #5 C5 63 44 63 1 0 179.875 0.000 0.000 7.000 0.000 C1 C2 #3 C3 #4 C4 63 64 64 63 0 -0.081 0.000 0.000 7.000 0.000 C1 C2 #3 C3 #4 CL4 63 64 64 12 0 179.547 0.000 0.000 7.000 0.000 C2 C1 #2 S1 #1 C4 64 63 44 63 0 0.182 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #5 C5 64 64 63 1 0 -179.895 0.000 0.000 7.000 0.000 C3 C2 #3 C1 #2 CL2 64 64 63 12 0 -179.819 0.000 0.000 7.000 0.000 C3 C4 #5 C5 #6 C6 64 63 1 3 0 -54.567 0.000 0.000 0.000 0.000 C3 C4 #5 C5 #6 C8 64 63 1 3 0 -179.597 0.000 0.000 0.000 0.000 C3 C4 #5 C5 #6 CL1 64 63 1 12 0 63.373 0.000 0.000 0.000 0.000 C4 S1 #1 C1 #2 CL2 63 44 63 12 0 179.937 0.000 0.000 7.000 0.000 C4 C3 #4 C2 #3 CL3 63 64 64 12 0 -179.870 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 O1 63 1 3 6 0 -31.343 0.248 0.000 0.400 0.300 C4 C5 #6 C6 #7 O2 63 1 3 7 0 152.050 0.266 0.000 0.400 0.400 C4 C5 #6 C8 #11 O3 63 1 3 6 0 92.434 0.568 0.000 0.400 0.300 C4 C5 #6 C8 #11 O4 63 1 3 7 0 -83.980 0.534 0.000 0.400 0.400 C5 C4 #5 C3 #4 CL4 1 63 64 12 0 0.488 0.001 0.000 7.000 0.000 C5 C6 #7 O1 #8 C7 1 3 6 1 0 -178.954 0.002 -1.244 5.482 0.365 C5 C8 #11 O3 #12 C9 1 3 6 1 0 -178.528 0.004 -1.244 5.482 0.365 C6 C5 #6 C8 #11 O3 3 1 3 6 0 -33.732 0.244 0.000 0.400 0.300 C6 C5 #6 C8 #11 O4 3 1 3 7 0 149.854 0.302 0.000 0.400 0.400 C6 O1 #8 C7 #9 H1 3 6 1 5 0 -178.557 0.000 0.572 0.000 -0.304 C6 O1 #8 C7 #9 H2 3 6 1 5 0 -60.073 0.429 0.572 0.000 -0.304 C6 O1 #8 C7 #9 H3 3 6 1 5 0 62.981 0.414 0.572 0.000 -0.304 O1 C6 #7 C5 #6 C8 6 3 1 3 0 95.263 0.587 0.000 0.400 0.300 O1 C6 #7 C5 #6 CL1 6 3 1 12 0 -149.022 0.264 0.000 0.400 0.300 C7 O1 #8 C6 #7 O2 1 6 3 7 0 -2.264 -0.239 0.682 7.184 -0.935 O2 C6 #7 C5 #6 C8 7 3 1 3 0 -81.344 0.503 0.000 0.400 0.400 O2 C6 #7 C5 #6 CL1 7 3 1 12 0 34.371 0.282 0.000 0.400 0.400 C8 O3 #12 C9 #13 H4 3 6 1 5 0 -60.284 0.428 0.572 0.000 -0.304 C8 O3 #12 C9 #13 H5 3 6 1 5 0 62.758 0.415 0.572 0.000 -0.304 C8 O3 #12 C9 #13 H6 3 6 1 5 0 -178.788 0.000 0.572 0.000 -0.304 O3 C8 #11 C5 #6 CL1 6 3 1 12 0 -150.143 0.248 0.000 0.400 0.300 C9 O3 #12 C8 #11 O4 1 6 3 7 0 -2.001 -0.242 0.682 7.184 -0.935 O4 C8 #11 C5 #6 CL1 7 3 1 12 0 33.443 0.286 0.000 0.400 0.400 CL2 C1 #2 C2 #3 CL3 12 63 64 12 0 -0.032 0.000 0.000 7.000 0.000 CL3 C2 #3 C3 #4 CL4 12 64 64 12 0 -0.243 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.5460 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 43.855 18.388 54.460 -36.073 19.924 5.543 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #6 C1 #2 3.970 -0.065 0.093 -0.158 6.015 4.075 0.067 C5 #6 C2 #3 3.852 -0.057 0.135 -0.192 4.647 4.075 0.067 C6 #7 S1 #1 3.960 -0.109 0.270 -0.379 -3.274 4.198 0.129 C6 #7 C2 #3 4.518 -0.052 0.019 -0.070 5.892 4.095 0.067 C6 #7 C3 #4 3.212 0.551 1.198 -0.647 6.189 4.095 0.067 O1 #8 S1 #1 3.884 -0.107 0.202 -0.310 2.903 4.057 0.117 O1 #8 C2 #3 4.213 -0.054 0.026 -0.080 -4.120 3.936 0.063 O1 #8 C3 #4 3.148 0.374 0.908 -0.534 -5.492 3.936 0.063 O1 #8 C4 #5 2.725 2.488 3.832 -1.344 5.402 3.936 0.063 C7 #9 C3 #4 4.332 -0.059 0.030 -0.089 2.610 4.075 0.067 C7 #9 C4 #5 4.124 -0.066 0.057 -0.123 -3.119 4.075 0.067 C7 #9 C5 #6 3.719 -0.057 0.139 -0.197 10.953 3.938 0.068 O2 #10 C3 #4 4.241 -0.051 0.022 -0.072 -5.426 3.916 0.061 O2 #10 C4 #5 3.671 -0.048 0.137 -0.186 5.342 3.916 0.061 O2 #10 C7 #9 2.643 2.165 3.434 -1.269 -14.761 3.747 0.067 C8 #11 S1 #1 3.033 3.208 5.327 -2.119 -4.259 4.198 0.129 C8 #11 C1 #2 4.573 -0.049 0.016 -0.065 7.764 4.095 0.067 C8 #11 C3 #4 3.907 -0.061 0.121 -0.182 5.102 4.095 0.067 C8 #11 O1 #8 3.259 0.077 0.441 -0.364 -21.327 3.799 0.067 C8 #11 C7 #9 4.484 -0.047 0.013 -0.060 13.514 3.961 0.068 C8 #11 O2 #10 3.205 0.107 0.489 -0.382 -28.744 3.776 0.066 O3 #12 S1 #1 3.539 0.063 0.631 -0.568 3.183 4.057 0.117 O3 #12 C4 #5 3.271 0.176 0.594 -0.418 4.515 3.936 0.063 O3 #12 C6 #7 2.682 2.167 3.440 -1.273 -25.835 3.799 0.067 O3 #12 O1 #8 3.012 0.134 0.585 -0.451 20.051 3.558 0.076 O3 #12 C7 #9 4.011 -0.060 0.031 -0.091 -9.845 3.771 0.068 O3 #12 O2 #10 3.340 -0.066 0.151 -0.217 24.010 3.526 0.076 C9 #13 S1 #1 4.385 -0.118 0.069 -0.187 -1.677 4.180 0.128 C9 #13 C4 #5 4.512 -0.050 0.018 -0.068 -2.853 4.075 0.067 C9 #13 C5 #6 3.715 -0.057 0.141 -0.198 10.965 3.938 0.068 C9 #13 C6 #7 4.076 -0.065 0.047 -0.112 14.852 3.961 0.068 O4 #14 S1 #1 3.421 0.197 0.861 -0.664 4.363 4.040 0.113 O4 #14 C4 #5 3.283 0.138 0.521 -0.383 5.963 3.916 0.061 O4 #14 C6 #7 3.637 -0.062 0.106 -0.168 -25.372 3.776 0.066 O4 #14 C9 #13 2.641 2.178 3.451 -1.273 -14.769 3.747 0.067 CL1 #15 S1 #1 4.043 -0.240 0.486 -0.726 1.412 4.240 0.266 CL1 #15 C1 #2 4.931 -0.073 0.014 -0.087 -3.171 4.142 0.136 CL1 #15 C2 #3 4.597 -0.103 0.035 -0.138 -2.549 4.142 0.136 CL1 #15 C3 #4 3.345 0.688 1.781 -1.093 -2.617 4.142 0.136 CL1 #15 O1 #8 3.892 -0.131 0.121 -0.252 7.879 3.866 0.132 CL1 #15 O2 #10 2.986 1.229 2.552 -1.323 13.561 3.845 0.128 CL1 #15 O3 #12 3.878 -0.132 0.127 -0.258 7.907 3.866 0.132 CL1 #15 O4 #14 2.961 1.386 2.781 -1.395 13.671 3.845 0.128 CL2 #16 C3 #4 3.989 -0.129 0.220 -0.349 -0.940 4.142 0.136 CL2 #16 C4 #5 4.147 -0.136 0.135 -0.271 1.030 4.142 0.136 CL3 #17 S1 #1 4.229 -0.266 0.275 -0.541 0.573 4.240 0.266 CL3 #17 C4 #5 3.997 -0.130 0.215 -0.344 1.060 4.142 0.136 CL3 #17 CL2 #16 3.415 0.692 2.474 -1.782 1.096 4.089 0.276 CL4 #18 S1 #1 4.244 -0.266 0.263 -0.529 0.571 4.240 0.266 CL4 #18 C1 #2 3.945 -0.122 0.253 -0.375 -1.258 4.142 0.136 CL4 #18 C5 #6 3.341 0.374 1.274 -0.900 -5.348 4.017 0.136 CL4 #18 C6 #7 3.345 0.412 1.340 -0.928 -7.928 4.038 0.136 CL4 #18 O1 #8 3.412 0.025 0.620 -0.594 5.073 3.866 0.132 CL4 #18 C7 #9 4.191 -0.127 0.079 -0.206 -2.697 4.017 0.136 CL4 #18 O2 #10 3.989 -0.122 0.080 -0.202 5.765 3.845 0.128 CL4 #18 C8 #11 4.850 -0.069 0.012 -0.082 -5.494 4.038 0.136 CL4 #18 CL1 #15 3.508 0.315 1.811 -1.496 3.329 4.089 0.276 CL4 #18 CL3 #17 3.313 1.307 3.474 -2.167 1.120 4.089 0.276 H1 #19 C6 #7 3.268 -0.007 0.103 -0.110 0.000 3.633 0.027 H2 #20 C6 #7 2.644 0.623 1.051 -0.428 0.000 3.633 0.027 H2 #20 O2 #10 2.635 0.200 0.499 -0.299 0.000 3.280 0.036 H2 #20 CL4 #18 3.877 -0.049 0.030 -0.079 0.000 3.713 0.053 H3 #21 C6 #7 2.664 0.569 0.978 -0.408 0.000 3.633 0.027 H3 #21 O2 #10 2.646 0.186 0.478 -0.292 0.000 3.280 0.036 H4 #22 C8 #11 2.646 0.617 1.043 -0.426 0.000 3.633 0.027 H4 #22 O4 #14 2.635 0.200 0.499 -0.299 0.000 3.280 0.036 H5 #23 S1 #1 4.039 -0.043 0.031 -0.074 0.000 3.929 0.044 H5 #23 C8 #11 2.663 0.572 0.982 -0.410 0.000 3.633 0.027 H5 #23 O4 #14 2.643 0.189 0.483 -0.294 0.000 3.280 0.036 H6 #24 C8 #11 3.268 -0.007 0.103 -0.110 0.000 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1-ACETYL-4-DIMETHYLAMINOPYRIDINIUM DIMESYLAMIDE (AT -90 DEG 981051421 New Structure Name/Conformational Index: VEKMON RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 C=ON C7 #7 CR C8 #8 CR C9 #9 CR N1 #10 NPD+ N2 #11 NC=C O1 #12 O=CN H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC H10 #22 HC H11 #23 HC H12 #24 HC H13 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 3 C7 #7 1 C8 #8 1 C9 #9 1 N1 #10 58 N2 #11 40 O1 #12 7 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 H10 #22 5 H11 #23 5 H12 #24 5 H13 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 N1 #10 1.000 N2 #11 0.000 O1 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.211 C2 #2 -0.150 C3 #3 0.100 C4 #4 -0.150 C5 #5 0.211 C6 #6 0.902 C7 #7 0.061 C8 #8 0.369 C9 #9 0.369 N1 #10 -0.115 N2 #11 -0.838 O1 #12 -0.570 H1 #13 0.150 H2 #14 0.150 H3 #15 0.150 H4 #16 0.150 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 H10 #22 0.000 H11 #23 0.000 H12 #24 0.000 H13 #25 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 28.23454 Bond Stretching 2.43380 Angle Bending 11.05619 Out-of-Plane Bending -0.10553 Stretch-Bend 0.36861 Bond Torsion Rotatable Bonds 2.96226 Ring Bonds 0.01995 Total Torsion 2.98221 Nonbonded vdW Repulsion 59.48639 vdW Attraction -26.91054 Net vdW 32.57585 Electrostatic -21.07659 RMS gradient = 2.41E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.394 1.374 0.020 0.154 5.573 C1 #1 N1 #10 37 58 0 1.357 1.326 0.031 0.477 7.432 C1 #1 H1 #13 37 5 0 1.089 1.084 0.005 0.009 5.306 C2 #2 C3 #3 37 37 0 1.395 1.374 0.021 0.171 5.573 C2 #2 H2 #14 37 5 0 1.087 1.084 0.003 0.004 5.306 C3 #3 C4 #4 37 37 0 1.396 1.374 0.022 0.184 5.573 C3 #3 N2 #11 37 40 0 1.388 1.398 -0.010 0.047 6.168 C4 #4 C5 #5 37 37 0 1.396 1.374 0.022 0.184 5.573 C4 #4 H3 #15 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #5 N1 #10 37 58 0 1.353 1.326 0.027 0.364 7.432 C5 #5 H4 #16 37 5 0 1.085 1.084 0.001 0.001 5.306 C6 #6 C7 #7 3 1 0 1.497 1.492 0.005 0.009 4.190 C6 #6 N1 #10 3 58 1 1.448 1.409 0.039 0.519 5.163 C6 #6 O1 #12 3 7 0 1.222 1.222 0.000 0.000 12.950 C7 #7 H5 #17 1 5 0 1.094 1.093 0.001 0.001 4.766 C7 #7 H6 #18 1 5 0 1.093 1.093 0.000 0.000 4.766 C7 #7 H7 #19 1 5 0 1.093 1.093 0.000 0.000 4.766 C8 #8 N2 #11 1 40 0 1.467 1.446 0.021 0.144 4.922 C8 #8 H8 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #8 H9 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #8 H10 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C9 #9 N2 #11 1 40 0 1.467 1.446 0.021 0.149 4.922 C9 #9 H11 #23 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #9 H12 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C9 #9 H13 #25 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.4338 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 37 37 58 0 121.683 120.052 1.631 0.058 1.014 C2 C1 #1 H1 37 37 5 0 120.290 120.571 -0.281 0.001 0.563 N1 C1 #1 H1 58 37 5 0 118.027 113.316 4.711 0.329 0.699 C1 C2 #2 C3 37 37 37 0 121.650 119.977 1.673 0.041 0.669 C1 C2 #2 H2 37 37 5 0 117.119 120.571 -3.452 0.151 0.563 C3 C2 #2 H2 37 37 5 0 121.230 120.571 0.659 0.005 0.563 C2 C3 #3 C4 37 37 37 0 115.202 119.977 -4.775 0.346 0.669 C2 C3 #3 N2 37 37 40 0 122.438 121.633 0.805 0.015 1.045 C4 C3 #3 N2 37 37 40 0 122.331 121.633 0.698 0.011 1.045 C3 C4 #4 C5 37 37 37 0 121.822 119.977 1.845 0.049 0.669 C3 C4 #4 H3 37 37 5 0 120.913 120.571 0.342 0.001 0.563 C5 C4 #4 H3 37 37 5 0 117.263 120.571 -3.308 0.138 0.563 C4 C5 #5 N1 37 37 58 0 121.496 120.052 1.444 0.046 1.014 C4 C5 #5 H4 37 37 5 0 119.328 120.571 -1.243 0.019 0.563 N1 C5 #5 H4 58 37 5 0 119.176 113.316 5.860 0.505 0.699 C7 C6 #6 N1 1 3 58 1 117.414 108.129 9.285 2.054 1.162 C7 C6 #6 O1 1 3 7 0 124.310 124.410 -0.100 0.000 0.938 N1 C6 #6 O1 58 3 7 1 118.276 117.081 1.195 0.041 1.323 C6 C7 #7 H5 3 1 5 0 108.947 108.385 0.562 0.004 0.650 C6 C7 #7 H6 3 1 5 0 110.361 108.385 1.976 0.055 0.650 C6 C7 #7 H7 3 1 5 0 110.355 108.385 1.970 0.055 0.650 H5 C7 #7 H6 5 1 5 0 107.999 108.836 -0.837 0.008 0.516 H5 C7 #7 H7 5 1 5 0 107.993 108.836 -0.843 0.008 0.516 H6 C7 #7 H7 5 1 5 0 111.100 108.836 2.264 0.057 0.516 N2 C8 #8 H8 40 1 5 0 110.985 109.870 1.115 0.019 0.719 N2 C8 #8 H9 40 1 5 0 110.735 109.870 0.865 0.012 0.719 N2 C8 #8 H10 40 1 5 0 111.702 109.870 1.832 0.052 0.719 H8 C8 #8 H9 5 1 5 0 109.556 108.836 0.720 0.006 0.516 H8 C8 #8 H10 5 1 5 0 106.121 108.836 -2.715 0.085 0.516 H9 C8 #8 H10 5 1 5 0 107.578 108.836 -1.258 0.018 0.516 N2 C9 #9 H11 40 1 5 0 110.720 109.870 0.850 0.011 0.719 N2 C9 #9 H12 40 1 5 0 111.024 109.870 1.154 0.021 0.719 N2 C9 #9 H13 40 1 5 0 111.632 109.870 1.762 0.048 0.719 H11 C9 #9 H12 5 1 5 0 109.580 108.836 0.744 0.006 0.516 H11 C9 #9 H13 5 1 5 0 107.652 108.836 -1.184 0.016 0.516 H12 C9 #9 H13 5 1 5 0 106.069 108.836 -2.767 0.088 0.516 C1 N1 #10 C5 37 58 37 0 118.145 122.710 -4.565 0.469 0.996 C1 N1 #10 C6 37 58 3 1 118.357 121.506 -3.149 0.218 0.983 C5 N1 #10 C6 37 58 3 1 123.497 121.506 1.991 0.084 0.983 C3 N2 #11 C8 37 40 1 0 120.646 107.349 13.297 2.936 0.835 C3 N2 #11 C9 37 40 1 0 120.594 107.349 13.245 2.914 0.835 C8 N2 #11 C9 1 40 1 0 115.225 113.703 1.522 0.053 1.064 TOTAL ANGLE STRAIN ENERGY = 11.0562 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 37 37 58 0 121.683 1.631 0.020 0.025 0.300 N1 C1 #1 C2 58 37 37 0 121.683 1.631 0.031 0.038 0.300 C2 C1 #1 H1 37 37 5 0 120.290 -0.281 0.020 -0.004 0.250 H1 C1 #1 C2 5 37 37 0 120.290 -0.281 0.005 -0.001 0.279 N1 C1 #1 H1 58 37 5 0 118.027 4.711 0.031 0.109 0.300 H1 C1 #1 N1 5 37 58 0 118.027 4.711 0.005 0.006 0.100 C1 C2 #2 C3 37 37 37 0 121.650 1.673 0.020 -0.035 -0.411 C3 C2 #2 C1 37 37 37 0 121.650 1.673 0.021 -0.036 -0.411 C1 C2 #2 H2 37 37 5 0 117.119 -3.452 0.020 -0.043 0.250 H2 C2 #2 C1 5 37 37 0 117.119 -3.452 0.003 -0.008 0.279 C3 C2 #2 H2 37 37 5 0 121.230 0.659 0.021 0.009 0.250 H2 C2 #2 C3 5 37 37 0 121.230 0.659 0.003 0.002 0.279 C2 C3 #3 C4 37 37 37 0 115.202 -4.775 0.021 0.104 -0.411 C4 C3 #3 C2 37 37 37 0 115.202 -4.775 0.022 0.108 -0.411 C2 C3 #3 N2 37 37 40 0 122.438 0.805 0.021 0.018 0.429 N2 C3 #3 C2 40 37 37 0 122.438 0.805 -0.010 -0.019 0.901 C4 C3 #3 N2 37 37 40 0 122.331 0.698 0.022 0.016 0.429 N2 C3 #3 C4 40 37 37 0 122.331 0.698 -0.010 -0.016 0.901 C3 C4 #4 C5 37 37 37 0 121.822 1.845 0.022 -0.042 -0.411 C5 C4 #4 C3 37 37 37 0 121.822 1.845 0.022 -0.042 -0.411 C3 C4 #4 H3 37 37 5 0 120.913 0.342 0.022 0.005 0.250 H3 C4 #4 C3 5 37 37 0 120.913 0.342 0.004 0.001 0.279 C5 C4 #4 H3 37 37 5 0 117.263 -3.308 0.022 -0.045 0.250 H3 C4 #4 C5 5 37 37 0 117.263 -3.308 0.004 -0.008 0.279 C4 C5 #5 N1 37 37 58 0 121.496 1.444 0.022 0.024 0.300 N1 C5 #5 C4 58 37 37 0 121.496 1.444 0.027 0.029 0.300 C4 C5 #5 H4 37 37 5 0 119.328 -1.243 0.022 -0.017 0.250 H4 C5 #5 C4 5 37 37 0 119.328 -1.243 0.001 -0.001 0.279 N1 C5 #5 H4 58 37 5 0 119.176 5.860 0.027 0.118 0.300 H4 C5 #5 N1 5 37 58 0 119.176 5.860 0.001 0.002 0.100 C7 C6 #6 N1 1 3 58 2 117.414 9.285 0.005 0.038 0.300 N1 C6 #6 C7 58 3 1 2 117.414 9.285 0.039 0.272 0.300 C7 C6 #6 O1 1 3 7 0 124.310 -0.100 0.005 0.000 0.154 O1 C6 #6 C7 7 3 1 0 124.310 -0.100 0.000 0.000 0.856 N1 C6 #6 O1 58 3 7 2 118.276 1.195 0.039 0.035 0.300 O1 C6 #6 N1 7 3 58 2 118.276 1.195 0.000 0.000 0.300 C6 C7 #7 H5 3 1 5 0 108.947 0.562 0.005 0.001 0.157 H5 C7 #7 C6 5 1 3 0 108.947 0.562 0.001 0.000 0.115 C6 C7 #7 H6 3 1 5 0 110.361 1.976 0.005 0.004 0.157 H6 C7 #7 C6 5 1 3 0 110.361 1.976 0.000 0.000 0.115 C6 C7 #7 H7 3 1 5 0 110.355 1.970 0.005 0.004 0.157 H7 C7 #7 C6 5 1 3 0 110.355 1.970 0.000 0.000 0.115 H5 C7 #7 H6 5 1 5 0 107.999 -0.837 0.001 0.000 0.115 H6 C7 #7 H5 5 1 5 0 107.999 -0.837 0.000 0.000 0.115 H5 C7 #7 H7 5 1 5 0 107.993 -0.843 0.001 0.000 0.115 H7 C7 #7 H5 5 1 5 0 107.993 -0.843 0.000 0.000 0.115 H6 C7 #7 H7 5 1 5 0 111.100 2.264 0.000 0.000 0.115 H7 C7 #7 H6 5 1 5 0 111.100 2.264 0.000 0.000 0.115 N2 C8 #8 H8 40 1 5 0 110.985 1.115 0.021 0.019 0.335 H8 C8 #8 N2 5 1 40 0 110.985 1.115 0.002 0.000 0.023 N2 C8 #8 H9 40 1 5 0 110.735 0.865 0.021 0.015 0.335 H9 C8 #8 N2 5 1 40 0 110.735 0.865 0.002 0.000 0.023 N2 C8 #8 H10 40 1 5 0 111.702 1.832 0.021 0.032 0.335 H10 C8 #8 N2 5 1 40 0 111.702 1.832 0.003 0.000 0.023 H8 C8 #8 H9 5 1 5 0 109.556 0.720 0.002 0.000 0.115 H9 C8 #8 H8 5 1 5 0 109.556 0.720 0.002 0.001 0.115 H8 C8 #8 H10 5 1 5 0 106.121 -2.715 0.002 -0.002 0.115 H10 C8 #8 H8 5 1 5 0 106.121 -2.715 0.003 -0.002 0.115 H9 C8 #8 H10 5 1 5 0 107.578 -1.258 0.002 -0.001 0.115 H10 C8 #8 H9 5 1 5 0 107.578 -1.258 0.003 -0.001 0.115 N2 C9 #9 H11 40 1 5 0 110.720 0.850 0.021 0.015 0.335 H11 C9 #9 N2 5 1 40 0 110.720 0.850 0.002 0.000 0.023 N2 C9 #9 H12 40 1 5 0 111.024 1.154 0.021 0.020 0.335 H12 C9 #9 N2 5 1 40 0 111.024 1.154 0.002 0.000 0.023 N2 C9 #9 H13 40 1 5 0 111.632 1.762 0.021 0.031 0.335 H13 C9 #9 N2 5 1 40 0 111.632 1.762 0.003 0.000 0.023 H11 C9 #9 H12 5 1 5 0 109.580 0.744 0.002 0.001 0.115 H12 C9 #9 H11 5 1 5 0 109.580 0.744 0.002 0.001 0.115 H11 C9 #9 H13 5 1 5 0 107.652 -1.184 0.002 -0.001 0.115 H13 C9 #9 H11 5 1 5 0 107.652 -1.184 0.003 -0.001 0.115 H12 C9 #9 H13 5 1 5 0 106.069 -2.767 0.002 -0.002 0.115 H13 C9 #9 H12 5 1 5 0 106.069 -2.767 0.003 -0.002 0.115 C1 N1 #10 C5 37 58 37 0 118.145 -4.565 0.031 -0.106 0.300 C5 N1 #10 C1 37 58 37 0 118.145 -4.565 0.027 -0.092 0.300 C1 N1 #10 C6 37 58 3 1 118.357 -3.149 0.031 -0.073 0.300 C6 N1 #10 C1 3 58 37 1 118.357 -3.149 0.039 -0.092 0.300 C5 N1 #10 C6 37 58 3 1 123.497 1.991 0.027 0.040 0.300 C6 N1 #10 C5 3 58 37 1 123.497 1.991 0.039 0.058 0.300 C3 N2 #11 C8 37 40 1 0 120.646 13.297 -0.010 -0.201 0.590 C8 N2 #11 C3 1 40 37 0 120.646 13.297 0.021 0.105 0.153 C3 N2 #11 C9 37 40 1 0 120.594 13.245 -0.010 -0.200 0.590 C9 N2 #11 C3 1 40 37 0 120.594 13.245 0.021 0.107 0.153 C8 N2 #11 C9 1 40 1 0 115.225 1.522 0.021 0.024 0.300 C9 N2 #11 C8 1 40 1 0 115.225 1.522 0.021 0.024 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3686 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N1 H1 #13 37 37 58 5 -0.199 0.000 0.035 C2 C1 H1 N1 #10 37 37 5 58 0.196 0.000 0.035 N1 C1 H1 C2 #2 58 37 5 37 -0.192 0.000 0.035 C1 C2 C3 H2 #14 37 37 37 5 0.188 0.000 0.015 C1 C2 H2 C3 #3 37 37 5 37 -0.180 0.000 0.015 C3 C2 H2 C1 #1 37 37 5 37 0.187 0.000 0.015 C2 C3 C4 N2 #11 37 37 37 40 1.620 0.003 0.046 C2 C3 N2 C4 #4 37 37 40 37 -1.737 0.003 0.046 C4 C3 N2 C2 #2 37 37 40 37 1.735 0.003 0.046 C3 C4 C5 H3 #15 37 37 37 5 0.390 0.000 0.015 C3 C4 H3 C5 #5 37 37 5 37 -0.387 0.000 0.015 C5 C4 H3 C3 #3 37 37 5 37 0.373 0.000 0.015 C4 C5 N1 H4 #16 37 37 58 5 0.182 0.000 0.035 C4 C5 H4 N1 #10 37 37 5 58 -0.178 0.000 0.035 N1 C5 H4 C4 #4 58 37 5 37 0.178 0.000 0.035 C7 C6 N1 O1 #12 1 3 58 7 0.000 0.000 0.129 C7 C6 O1 N1 #10 1 3 7 58 0.060 0.000 0.129 N1 C6 O1 C7 #7 58 3 7 1 0.000 0.000 0.129 C1 N1 C5 C6 #6 37 58 37 3 -0.145 0.000 0.025 C1 N1 C6 C5 #5 37 58 3 37 0.146 0.000 0.025 C5 N1 C6 C1 #1 37 58 3 37 -0.154 0.000 0.025 C3 N2 C8 C9 #9 37 40 1 1 -18.992 -0.040 -0.005 C3 N2 C9 C8 #8 37 40 1 1 18.982 -0.039 -0.005 C8 N2 C9 C3 #3 1 40 1 37 -18.029 -0.036 -0.005 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1055 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 -0.573 0.001 0.000 7.000 0.000 C1 C2 #2 C3 #3 N2 37 37 37 40 0 -178.653 0.004 0.000 7.000 0.000 C1 N1 #10 C5 #5 C4 37 58 37 37 0 -0.148 0.000 0.000 6.000 0.000 C1 N1 #10 C5 #5 H4 37 58 37 5 0 179.644 0.000 0.000 6.000 0.000 C1 N1 #10 C6 #6 C7 37 58 3 1 1 -179.718 0.000 0.000 4.800 0.000 C1 N1 #10 C6 #6 O1 37 58 3 7 1 0.345 0.000 0.000 4.800 0.000 C2 C1 #1 N1 #10 C5 37 37 58 37 0 0.094 0.000 0.000 6.000 0.000 C2 C1 #1 N1 #10 C6 37 37 58 3 0 179.929 0.000 0.000 6.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 0.521 0.001 0.000 7.000 0.000 C2 C3 #3 C4 #4 H3 37 37 37 5 0 -179.024 0.002 0.000 7.000 0.000 C2 C3 #3 N2 #11 C8 37 37 40 1 0 -168.547 0.203 0.000 4.336 0.370 C2 C3 #3 N2 #11 C9 37 37 40 1 0 -10.762 0.493 0.000 4.336 0.370 C3 C2 #2 C1 #1 N1 37 37 37 58 0 0.286 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 H1 37 37 37 5 0 -179.945 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 N1 37 37 37 58 0 -0.176 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 H4 37 37 37 5 0 -179.967 0.000 0.000 7.000 0.000 C3 N2 #11 C8 #8 H8 37 40 1 5 0 -61.298 0.000 0.000 0.000 0.329 C3 N2 #11 C8 #8 H9 37 40 1 5 0 60.608 0.000 0.000 0.000 0.329 C3 N2 #11 C8 #8 H10 37 40 1 5 0 -179.509 0.000 0.000 0.000 0.329 C3 N2 #11 C9 #9 H11 37 40 1 5 0 -62.423 0.001 0.000 0.000 0.329 C3 N2 #11 C9 #9 H12 37 40 1 5 0 59.531 0.000 0.000 0.000 0.329 C3 N2 #11 C9 #9 H13 37 40 1 5 0 177.657 0.001 0.000 0.000 0.329 C4 C3 #3 C2 #2 H2 37 37 37 5 0 179.207 0.001 0.000 7.000 0.000 C4 C3 #3 N2 #11 C8 37 37 40 1 0 13.509 0.562 0.000 4.336 0.370 C4 C3 #3 N2 #11 C9 37 37 40 1 0 171.294 0.118 0.000 4.336 0.370 C4 C5 #5 N1 #10 C6 37 37 58 3 0 -179.973 0.000 0.000 6.000 0.000 C5 C4 #4 C3 #3 N2 37 37 37 40 0 178.604 0.004 0.000 7.000 0.000 C5 N1 #10 C1 #1 H1 37 58 37 5 0 -179.680 0.000 0.000 6.000 0.000 C5 N1 #10 C6 #6 C7 37 58 3 1 1 0.107 0.000 0.000 4.800 0.000 C5 N1 #10 C6 #6 O1 37 58 3 7 1 -179.830 0.000 0.000 4.800 0.000 C6 N1 #10 C1 #1 H1 3 58 37 5 0 0.155 0.000 0.000 6.000 0.000 C6 N1 #10 C5 #5 H4 3 58 37 5 0 -0.182 0.000 0.000 6.000 0.000 C8 N2 #11 C9 #9 H11 1 40 1 5 0 96.504 0.167 0.000 0.000 0.250 C8 N2 #11 C9 #9 H12 1 40 1 5 0 -141.542 0.179 0.000 0.000 0.250 C8 N2 #11 C9 #9 H13 1 40 1 5 0 -23.416 0.167 0.000 0.000 0.250 C9 N2 #11 C8 #8 H8 1 40 1 5 0 139.787 0.189 0.000 0.000 0.250 C9 N2 #11 C8 #8 H9 1 40 1 5 0 -98.307 0.178 0.000 0.000 0.250 C9 N2 #11 C8 #8 H10 1 40 1 5 0 21.576 0.178 0.000 0.000 0.250 N1 C1 #1 C2 #2 H2 58 37 37 5 0 -179.503 0.001 0.000 7.000 0.000 N1 C5 #5 C4 #4 H3 58 37 37 5 0 179.385 0.001 0.000 7.000 0.000 N1 C6 #6 C7 #7 H5 58 3 1 5 2 179.953 0.000 0.000 0.500 0.350 N1 C6 #6 C7 #7 H6 58 3 1 5 2 -61.631 0.388 0.000 0.500 0.350 N1 C6 #6 C7 #7 H7 58 3 1 5 2 61.547 0.387 0.000 0.500 0.350 N2 C3 #3 C2 #2 H2 40 37 37 5 0 1.127 0.003 0.000 7.000 0.000 N2 C3 #3 C4 #4 H3 40 37 37 5 0 -0.941 0.002 0.000 7.000 0.000 O1 C6 #6 C7 #7 H5 7 3 1 5 0 -0.115 0.967 0.659 -1.407 0.308 O1 C6 #6 C7 #7 H6 7 3 1 5 0 118.302 -0.610 0.659 -1.407 0.308 O1 C6 #6 C7 #7 H7 7 3 1 5 0 -118.520 -0.607 0.659 -1.407 0.308 H1 C1 #1 C2 #2 H2 5 37 37 5 0 0.267 0.000 0.000 7.000 0.000 H3 C4 #4 C5 #5 H4 5 37 37 5 0 -0.407 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.9822 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 14.462 32.576 59.486 -26.911 -21.077 2.962 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.722 5.080 7.268 -2.188 -2.844 4.193 0.068 C5 #5 C2 #2 2.727 4.995 7.158 -2.163 -2.838 4.193 0.068 C6 #6 C2 #2 3.710 -0.025 0.230 -0.255 -8.962 4.095 0.067 C6 #6 C3 #3 4.286 -0.062 0.037 -0.099 6.908 4.095 0.067 C6 #6 C4 #4 3.748 -0.036 0.203 -0.238 -8.872 4.095 0.067 C7 #7 C1 #1 3.756 -0.041 0.185 -0.227 0.842 4.075 0.067 C7 #7 C4 #4 4.286 -0.061 0.035 -0.096 -0.701 4.075 0.067 C7 #7 C5 #5 2.891 2.031 3.253 -1.222 1.090 4.075 0.067 C8 #8 C2 #2 3.769 -0.044 0.177 -0.221 -3.611 4.075 0.067 C8 #8 C4 #4 2.897 1.980 3.186 -1.205 -4.678 4.075 0.067 C8 #8 C5 #5 4.290 -0.061 0.034 -0.095 5.959 4.075 0.067 C9 #9 C1 #1 4.285 -0.061 0.035 -0.096 5.965 4.075 0.067 C9 #9 C2 #2 2.893 2.014 3.230 -1.217 -4.685 4.075 0.067 C9 #9 C4 #4 3.772 -0.045 0.175 -0.220 -3.607 4.075 0.067 N1 #10 C3 #3 2.839 1.820 2.951 -1.131 -0.991 3.975 0.064 N2 #11 C1 #1 3.715 -0.037 0.203 -0.240 -11.699 4.055 0.068 N2 #11 C5 #5 3.718 -0.038 0.201 -0.239 -11.690 4.055 0.068 N2 #11 N1 #10 4.226 -0.052 0.017 -0.070 7.485 3.791 0.071 O1 #12 C1 #1 2.674 2.794 4.220 -1.426 -10.996 3.916 0.061 O1 #12 C2 #2 4.068 -0.058 0.037 -0.095 6.895 3.916 0.061 O1 #12 C5 #5 3.543 -0.021 0.212 -0.234 -8.337 3.916 0.061 H1 #13 C3 #3 3.418 -0.007 0.090 -0.097 1.077 3.793 0.025 H1 #13 C4 #4 3.811 -0.025 0.023 -0.048 -1.935 3.793 0.025 H1 #13 C5 #5 3.305 0.014 0.135 -0.120 2.350 3.793 0.025 H1 #13 C6 #6 2.575 0.846 1.353 -0.507 12.836 3.633 0.027 H1 #13 O1 #12 2.308 1.207 1.907 -0.700 -12.039 3.280 0.036 H2 #14 C4 #4 3.366 0.001 0.108 -0.107 -1.641 3.793 0.025 H2 #14 C5 #5 3.812 -0.025 0.023 -0.048 2.721 3.793 0.025 H2 #14 C9 #9 2.577 0.771 1.258 -0.486 6.999 3.599 0.028 H2 #14 N1 #10 3.358 -0.033 0.040 -0.072 -1.261 3.409 0.033 H2 #14 N2 #11 2.714 0.376 0.722 -0.347 -11.329 3.563 0.030 H2 #14 H1 #13 2.439 0.078 0.234 -0.155 2.251 2.970 0.022 H3 #15 C1 #1 3.808 -0.025 0.023 -0.048 2.725 3.793 0.025 H3 #15 C2 #2 3.364 0.002 0.109 -0.107 -1.641 3.793 0.025 H3 #15 C8 #8 2.580 0.762 1.245 -0.483 6.991 3.599 0.028 H3 #15 N1 #10 3.356 -0.033 0.040 -0.073 -1.262 3.409 0.033 H3 #15 N2 #11 2.708 0.388 0.740 -0.352 -11.356 3.563 0.030 H4 #16 C1 #1 3.310 0.013 0.132 -0.119 2.346 3.793 0.025 H4 #16 C2 #2 3.812 -0.025 0.023 -0.048 -1.934 3.793 0.025 H4 #16 C3 #3 3.412 -0.006 0.092 -0.098 1.079 3.793 0.025 H4 #16 C6 #6 2.694 0.496 0.877 -0.381 12.282 3.633 0.027 H4 #16 C7 #7 2.505 1.057 1.639 -0.583 1.189 3.599 0.028 H4 #16 H3 #15 2.426 0.087 0.248 -0.161 2.263 2.970 0.022 H5 #17 C5 #5 3.967 -0.023 0.014 -0.037 0.000 3.793 0.025 H5 #17 N1 #10 3.425 -0.033 0.031 -0.064 0.000 3.409 0.033 H5 #17 O1 #12 2.542 0.357 0.735 -0.378 0.000 3.280 0.036 H6 #18 C5 #5 2.879 0.325 0.618 -0.293 0.000 3.793 0.025 H6 #18 N1 #10 2.815 0.106 0.334 -0.228 0.000 3.409 0.033 H6 #18 O1 #12 3.104 -0.031 0.073 -0.104 0.000 3.280 0.036 H6 #18 H4 #16 2.320 0.189 0.403 -0.214 0.000 2.970 0.022 H7 #19 C5 #5 2.879 0.325 0.618 -0.293 0.000 3.793 0.025 H7 #19 N1 #10 2.814 0.107 0.335 -0.228 0.000 3.409 0.033 H7 #19 O1 #12 3.105 -0.031 0.072 -0.103 0.000 3.280 0.036 H7 #19 H4 #16 2.319 0.190 0.404 -0.214 0.000 2.970 0.022 H8 #20 C3 #3 2.808 0.453 0.797 -0.344 0.000 3.793 0.025 H8 #20 C4 #4 2.820 0.429 0.764 -0.335 0.000 3.793 0.025 H8 #20 C9 #9 3.324 -0.018 0.076 -0.094 0.000 3.599 0.028 H8 #20 H3 #15 2.222 0.348 0.630 -0.283 0.000 2.970 0.022 H9 #21 C2 #2 4.060 -0.021 0.010 -0.031 0.000 3.793 0.025 H9 #21 C3 #3 2.800 0.470 0.821 -0.351 0.000 3.793 0.025 H9 #21 C4 #4 2.978 0.199 0.435 -0.236 0.000 3.793 0.025 H9 #21 C9 #9 3.058 0.044 0.206 -0.162 0.000 3.599 0.028 H9 #21 H3 #15 2.573 0.017 0.127 -0.110 0.000 2.970 0.022 H10 #22 C3 #3 3.398 -0.004 0.097 -0.101 0.000 3.793 0.025 H10 #22 C4 #4 3.974 -0.023 0.013 -0.036 0.000 3.793 0.025 H10 #22 C9 #9 2.553 0.856 1.372 -0.516 0.000 3.599 0.028 H11 #23 C2 #2 2.979 0.198 0.433 -0.235 0.000 3.793 0.025 H11 #23 C3 #3 2.811 0.446 0.788 -0.342 0.000 3.793 0.025 H11 #23 C8 #8 3.044 0.051 0.217 -0.167 0.000 3.599 0.028 H11 #23 H2 #14 2.558 0.021 0.136 -0.114 0.000 2.970 0.022 H12 #24 C2 #2 2.809 0.451 0.794 -0.343 0.000 3.793 0.025 H12 #24 C3 #3 2.796 0.477 0.830 -0.353 0.000 3.793 0.025 H12 #24 C8 #8 3.332 -0.019 0.074 -0.093 0.000 3.599 0.028 H12 #24 H2 #14 2.225 0.340 0.620 -0.280 0.000 2.970 0.022 H13 #25 C2 #2 3.969 -0.023 0.014 -0.037 0.000 3.793 0.025 H13 #25 C3 #3 3.397 -0.004 0.097 -0.101 0.000 3.793 0.025 H13 #25 C8 #8 2.559 0.836 1.345 -0.509 0.000 3.599 0.028 H13 #25 H10 #22 2.153 0.513 0.859 -0.345 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,7,9-TRIMETHYLENE-TETRACYCLO(3.3.1.0-2,8-.0-4,6-)NONANE TR 981051421 New Structure Name/Conformational Index: VENYUI RING 1 HAS 4 SUBRINGS SUBRING 2 IS A 3-MEMBERED RING SUBRING 4 IS A 3-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR3R C2 #2 CR3R C3 #3 CR3R C4 #4 C=C C5 #5 C=C C6 #6 C=C C7 #7 C=C H1 #8 HC H2 #9 HC H3 #10 HC H4 #11 HC H5 #12 HC H6 #13 HC C6F #14 C=C C1F #15 CR3R H4F #16 HC C3F #17 CR3R C2F #18 CR3R C7F #19 C=C H1F #20 HC H3F #21 HC H2F #22 HC H5F #23 HC H6F #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 22 C2 #2 22 C3 #3 22 C4 #4 2 C5 #5 2 C6 #6 2 C7 #7 2 H1 #8 5 H2 #9 5 H3 #10 5 H4 #11 5 H5 #12 5 H6 #13 5 C6F #14 2 C1F #15 22 H4F #16 5 C3F #17 22 C2F #18 22 C7F #19 2 H1F #20 5 H3F #21 5 H2F #22 5 H5F #23 5 H6F #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 H4 #11 0.000 H5 #12 0.000 H6 #13 0.000 C6F #14 0.000 C1F #15 0.000 H4F #16 0.000 C3F #17 0.000 C2F #18 0.000 C7F #19 0.000 H1F #20 0.000 H3F #21 0.000 H2F #22 0.000 H5F #23 0.000 H6F #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.060 C2 #2 -0.060 C3 #3 -0.060 C4 #4 -0.080 C5 #5 -0.300 C6 #6 -0.080 C7 #7 -0.300 H1 #8 0.100 H2 #9 0.100 H3 #10 0.100 H4 #11 0.150 H5 #12 0.150 H6 #13 0.150 C6F #14 -0.080 C1F #15 -0.060 H4F #16 0.150 C3F #17 -0.060 C2F #18 -0.060 C7F #19 -0.300 H1F #20 0.100 H3F #21 0.100 H2F #22 0.100 H5F #23 0.150 H6F #24 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 29.55130 Bond Stretching 4.44105 Angle Bending 5.27071 Out-of-Plane Bending 0.00000 Stretch-Bend -2.79135 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 9.66789 Total Torsion 9.66789 Nonbonded vdW Repulsion 44.67684 vdW Attraction -23.59293 Net vdW 21.08391 Electrostatic -8.12090 RMS gradient = 2.60E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 22 22 0 1.518 1.499 0.019 0.097 3.969 C1 #1 C3 #3 22 22 0 1.518 1.499 0.019 0.096 3.969 C1 #1 C4 #4 22 2 0 1.491 1.448 0.043 0.596 4.926 C1 #1 H1 #8 22 5 0 1.085 1.082 0.003 0.003 5.191 C2 #2 C3 #3 22 22 0 1.518 1.499 0.019 0.097 3.969 C2 #2 C6 #6 22 2 0 1.491 1.448 0.043 0.594 4.926 C2 #2 H2 #9 22 5 0 1.085 1.082 0.003 0.003 5.191 C3 #3 H3 #10 22 5 0 1.085 1.082 0.003 0.003 5.191 C3 #3 C6F #14 22 2 0 1.491 1.448 0.043 0.595 4.926 C4 #4 C5 #5 2 2 0 1.345 1.333 0.012 0.088 9.505 C4 #4 C1F #15 2 22 0 1.491 1.448 0.043 0.595 4.926 C5 #5 H4 #11 2 5 0 1.085 1.083 0.002 0.001 5.170 C5 #5 H4F #16 2 5 0 1.085 1.083 0.002 0.001 5.170 C6 #6 C7 #7 2 2 0 1.344 1.333 0.011 0.088 9.505 C6 #6 C3F #17 2 22 0 1.491 1.448 0.043 0.595 4.926 C7 #7 H5 #12 2 5 0 1.085 1.083 0.002 0.001 5.170 C7 #7 H6 #13 2 5 0 1.085 1.083 0.002 0.001 5.170 C6F #14 C2F #18 2 22 0 1.491 1.448 0.043 0.595 4.926 C6F #14 C7F #19 2 2 0 1.344 1.333 0.011 0.088 9.505 C1F #15 C3F #17 22 22 0 1.518 1.499 0.019 0.097 3.969 C1F #15 C2F #18 22 22 0 1.518 1.499 0.019 0.097 3.969 C1F #15 H1F #20 22 5 0 1.085 1.082 0.003 0.003 5.191 C3F #17 C2F #18 22 22 0 1.518 1.499 0.019 0.097 3.969 C3F #17 H3F #21 22 5 0 1.085 1.082 0.003 0.003 5.191 C2F #18 H2F #22 22 5 0 1.085 1.082 0.003 0.003 5.191 C7F #19 H5F #23 2 5 0 1.085 1.083 0.002 0.001 5.170 C7F #19 H6F #24 2 5 0 1.085 1.083 0.002 0.001 5.170 TOTAL BOND STRAIN ENERGY = 4.4410 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 22 22 22 3 60.002 60.000 0.002 0.000 0.171 C2 C1 #1 C4 22 22 2 0 117.720 118.260 -0.540 0.006 0.880 C2 C1 #1 H1 22 22 5 0 117.022 117.875 -0.853 0.009 0.583 C3 C1 #1 C4 22 22 2 0 117.724 118.260 -0.536 0.006 0.880 C3 C1 #1 H1 22 22 5 0 117.026 117.875 -0.849 0.009 0.583 C4 C1 #1 H1 2 22 5 0 115.865 115.869 -0.004 0.000 0.573 C1 C2 #2 C3 22 22 22 3 59.995 60.000 -0.005 0.000 0.171 C1 C2 #2 C6 22 22 2 0 117.723 118.260 -0.537 0.006 0.880 C1 C2 #2 H2 22 22 5 0 117.015 117.875 -0.860 0.010 0.583 C3 C2 #2 C6 22 22 2 0 117.724 118.260 -0.536 0.006 0.880 C3 C2 #2 H2 22 22 5 0 117.016 117.875 -0.859 0.009 0.583 C6 C2 #2 H2 2 22 5 0 115.876 115.869 0.007 0.000 0.573 C1 C3 #3 C2 22 22 22 3 60.003 60.000 0.003 0.000 0.171 C1 C3 #3 H3 22 22 5 0 117.021 117.875 -0.854 0.009 0.583 C1 C3 #3 C6F 22 22 2 0 117.721 118.260 -0.539 0.006 0.880 C2 C3 #3 H3 22 22 5 0 117.021 117.875 -0.854 0.009 0.583 C2 C3 #3 C6F 22 22 2 0 117.718 118.260 -0.542 0.006 0.880 H3 C3 #3 C6F 5 22 2 0 115.871 115.869 0.002 0.000 0.573 C1 C4 #4 C5 22 2 2 0 122.488 126.820 -4.332 0.343 0.809 C1 C4 #4 C1F 22 2 22 0 115.021 122.108 -7.087 0.972 0.841 C5 C4 #4 C1F 2 2 22 0 122.491 126.820 -4.329 0.342 0.809 C4 C5 #5 H4 2 2 5 0 121.319 121.004 0.315 0.001 0.535 C4 C5 #5 H4F 2 2 5 0 121.309 121.004 0.305 0.001 0.535 H4 C5 #5 H4F 5 2 5 0 117.372 119.523 -2.151 0.038 0.365 C2 C6 #6 C7 22 2 2 0 122.486 126.820 -4.334 0.343 0.809 C2 C6 #6 C3F 22 2 22 0 115.024 122.108 -7.084 0.971 0.841 C7 C6 #6 C3F 2 2 22 0 122.490 126.820 -4.330 0.343 0.809 C6 C7 #7 H5 2 2 5 0 121.320 121.004 0.316 0.001 0.535 C6 C7 #7 H6 2 2 5 0 121.310 121.004 0.306 0.001 0.535 H5 C7 #7 H6 5 2 5 0 117.370 119.523 -2.153 0.038 0.365 C3 C6F #14 C2F 22 2 22 0 115.022 122.108 -7.086 0.972 0.841 C3 C6F #14 C7F 22 2 2 0 122.487 126.820 -4.333 0.343 0.809 C2F C6F #14 C7F 22 2 2 0 122.491 126.820 -4.329 0.342 0.809 C4 C1F #15 C3F 2 22 22 0 117.721 118.260 -0.539 0.006 0.880 C4 C1F #15 C2F 2 22 22 0 117.722 118.260 -0.538 0.006 0.880 C4 C1F #15 H1F 2 22 5 0 115.873 115.869 0.004 0.000 0.573 C3F C1F #15 C2F 22 22 22 3 60.000 60.000 0.000 0.000 0.171 C3F C1F #15 H1F 22 22 5 0 117.014 117.875 -0.861 0.010 0.583 C2F C1F #15 H1F 22 22 5 0 117.023 117.875 -0.852 0.009 0.583 C6 C3F #17 C1F 2 22 22 0 117.721 118.260 -0.539 0.006 0.880 C6 C3F #17 C2F 2 22 22 0 117.717 118.260 -0.543 0.006 0.880 C6 C3F #17 H3F 2 22 5 0 115.871 115.869 0.002 0.000 0.573 C1F C3F #17 C2F 22 22 22 3 59.999 60.000 -0.001 0.000 0.171 C1F C3F #17 H3F 22 22 5 0 117.026 117.875 -0.849 0.009 0.583 C2F C3F #17 H3F 22 22 5 0 117.020 117.875 -0.855 0.009 0.583 C6F C2F #18 C1F 2 22 22 0 117.721 118.260 -0.539 0.006 0.880 C6F C2F #18 C3F 2 22 22 0 117.724 118.260 -0.536 0.006 0.880 C6F C2F #18 H2F 2 22 5 0 115.868 115.869 -0.001 0.000 0.573 C1F C2F #18 C3F 22 22 22 3 60.001 60.000 0.001 0.000 0.171 C1F C2F #18 H2F 22 22 5 0 117.022 117.875 -0.853 0.009 0.583 C3F C2F #18 H2F 22 22 5 0 117.021 117.875 -0.854 0.009 0.583 C6F C7F #19 H5F 2 2 5 0 121.315 121.004 0.311 0.001 0.535 C6F C7F #19 H6F 2 2 5 0 121.319 121.004 0.315 0.001 0.535 H5F C7F #19 H6F 5 2 5 0 117.367 119.523 -2.156 0.038 0.365 TOTAL ANGLE STRAIN ENERGY = 5.2707 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C4 22 22 2 0 117.720 -0.540 0.019 -0.008 0.300 C4 C1 #1 C2 2 22 22 0 117.720 -0.540 0.043 -0.017 0.300 C2 C1 #1 H1 22 22 5 0 117.022 -0.853 0.019 -0.004 0.108 H1 C1 #1 C2 5 22 22 0 117.022 -0.853 0.003 -0.001 0.181 C3 C1 #1 C4 22 22 2 0 117.724 -0.536 0.019 -0.008 0.300 C4 C1 #1 C3 2 22 22 0 117.724 -0.536 0.043 -0.017 0.300 C3 C1 #1 H1 22 22 5 0 117.026 -0.849 0.019 -0.004 0.108 H1 C1 #1 C3 5 22 22 0 117.026 -0.849 0.003 -0.001 0.181 C4 C1 #1 H1 2 22 5 0 115.865 -0.004 0.043 0.000 0.300 H1 C1 #1 C4 5 22 2 0 115.865 -0.004 0.003 0.000 0.100 C1 C2 #2 C6 22 22 2 0 117.723 -0.537 0.019 -0.008 0.300 C6 C2 #2 C1 2 22 22 0 117.723 -0.537 0.043 -0.017 0.300 C1 C2 #2 H2 22 22 5 0 117.015 -0.860 0.019 -0.004 0.108 H2 C2 #2 C1 5 22 22 0 117.015 -0.860 0.003 -0.001 0.181 C3 C2 #2 C6 22 22 2 0 117.724 -0.536 0.019 -0.008 0.300 C6 C2 #2 C3 2 22 22 0 117.724 -0.536 0.043 -0.017 0.300 C3 C2 #2 H2 22 22 5 0 117.016 -0.859 0.019 -0.004 0.108 H2 C2 #2 C3 5 22 22 0 117.016 -0.859 0.003 -0.001 0.181 C6 C2 #2 H2 2 22 5 0 115.876 0.007 0.043 0.000 0.300 H2 C2 #2 C6 5 22 2 0 115.876 0.007 0.003 0.000 0.100 C1 C3 #3 H3 22 22 5 0 117.021 -0.854 0.019 -0.004 0.108 H3 C3 #3 C1 5 22 22 0 117.021 -0.854 0.003 -0.001 0.181 C1 C3 #3 C6F 22 22 2 0 117.721 -0.539 0.019 -0.008 0.300 C6F C3 #3 C1 2 22 22 0 117.721 -0.539 0.043 -0.017 0.300 C2 C3 #3 H3 22 22 5 0 117.021 -0.854 0.019 -0.004 0.108 H3 C3 #3 C2 5 22 22 0 117.021 -0.854 0.003 -0.001 0.181 C2 C3 #3 C6F 22 22 2 0 117.718 -0.542 0.019 -0.008 0.300 C6F C3 #3 C2 2 22 22 0 117.718 -0.542 0.043 -0.017 0.300 H3 C3 #3 C6F 5 22 2 0 115.871 0.002 0.003 0.000 0.100 C6F C3 #3 H3 2 22 5 0 115.871 0.002 0.043 0.000 0.300 C1 C4 #4 C5 22 2 2 0 122.488 -4.332 0.043 -0.140 0.300 C5 C4 #4 C1 2 2 22 0 122.488 -4.332 0.012 -0.038 0.300 C1 C4 #4 C1F 22 2 22 0 115.021 -7.087 0.043 -0.228 0.300 C1F C4 #4 C1 22 2 22 0 115.021 -7.087 0.043 -0.228 0.300 C5 C4 #4 C1F 2 2 22 0 122.491 -4.329 0.012 -0.038 0.300 C1F C4 #4 C5 22 2 2 0 122.491 -4.329 0.043 -0.139 0.300 C4 C5 #5 H4 2 2 5 0 121.319 0.315 0.012 0.002 0.207 H4 C5 #5 C4 5 2 2 0 121.319 0.315 0.002 0.000 0.157 C4 C5 #5 H4F 2 2 5 0 121.309 0.305 0.012 0.002 0.207 H4F C5 #5 C4 5 2 2 0 121.309 0.305 0.002 0.000 0.157 H4 C5 #5 H4F 5 2 5 0 117.372 -2.151 0.002 -0.001 0.140 H4F C5 #5 H4 5 2 5 0 117.372 -2.151 0.002 -0.001 0.140 C2 C6 #6 C7 22 2 2 0 122.486 -4.334 0.043 -0.139 0.300 C7 C6 #6 C2 2 2 22 0 122.486 -4.334 0.011 -0.038 0.300 C2 C6 #6 C3F 22 2 22 0 115.024 -7.084 0.043 -0.228 0.300 C3F C6 #6 C2 22 2 22 0 115.024 -7.084 0.043 -0.228 0.300 C7 C6 #6 C3F 2 2 22 0 122.490 -4.330 0.011 -0.037 0.300 C3F C6 #6 C7 22 2 2 0 122.490 -4.330 0.043 -0.140 0.300 C6 C7 #7 H5 2 2 5 0 121.320 0.316 0.011 0.002 0.207 H5 C7 #7 C6 5 2 2 0 121.320 0.316 0.002 0.000 0.157 C6 C7 #7 H6 2 2 5 0 121.310 0.306 0.011 0.002 0.207 H6 C7 #7 C6 5 2 2 0 121.310 0.306 0.002 0.000 0.157 H5 C7 #7 H6 5 2 5 0 117.370 -2.153 0.002 -0.001 0.140 H6 C7 #7 H5 5 2 5 0 117.370 -2.153 0.002 -0.001 0.140 C3 C6F #14 C2F 22 2 22 0 115.022 -7.086 0.043 -0.228 0.300 C2F C6F #14 C3 22 2 22 0 115.022 -7.086 0.043 -0.228 0.300 C3 C6F #14 C7F 22 2 2 0 122.487 -4.333 0.043 -0.140 0.300 C7F C6F #14 C3 2 2 22 0 122.487 -4.333 0.011 -0.037 0.300 C2F C6F #14 C7F 22 2 2 0 122.491 -4.329 0.043 -0.139 0.300 C7F C6F #14 C2F 2 2 22 0 122.491 -4.329 0.011 -0.037 0.300 C4 C1F #15 C3F 2 22 22 0 117.721 -0.539 0.043 -0.017 0.300 C3F C1F #15 C4 22 22 2 0 117.721 -0.539 0.019 -0.008 0.300 C4 C1F #15 C2F 2 22 22 0 117.722 -0.538 0.043 -0.017 0.300 C2F C1F #15 C4 22 22 2 0 117.722 -0.538 0.019 -0.008 0.300 C4 C1F #15 H1F 2 22 5 0 115.873 0.004 0.043 0.000 0.300 H1F C1F #15 C4 5 22 2 0 115.873 0.004 0.003 0.000 0.100 C3F C1F #15 H1F 22 22 5 0 117.014 -0.861 0.019 -0.004 0.108 H1F C1F #15 C3F 5 22 22 0 117.014 -0.861 0.003 -0.001 0.181 C2F C1F #15 H1F 22 22 5 0 117.023 -0.852 0.019 -0.004 0.108 H1F C1F #15 C2F 5 22 22 0 117.023 -0.852 0.003 -0.001 0.181 C6 C3F #17 C1F 2 22 22 0 117.721 -0.539 0.043 -0.017 0.300 C1F C3F #17 C6 22 22 2 0 117.721 -0.539 0.019 -0.008 0.300 C6 C3F #17 C2F 2 22 22 0 117.717 -0.543 0.043 -0.017 0.300 C2F C3F #17 C6 22 22 2 0 117.717 -0.543 0.019 -0.008 0.300 C6 C3F #17 H3F 2 22 5 0 115.871 0.002 0.043 0.000 0.300 H3F C3F #17 C6 5 22 2 0 115.871 0.002 0.003 0.000 0.100 C1F C3F #17 H3F 22 22 5 0 117.026 -0.849 0.019 -0.004 0.108 H3F C3F #17 C1F 5 22 22 0 117.026 -0.849 0.003 -0.001 0.181 C2F C3F #17 H3F 22 22 5 0 117.020 -0.855 0.019 -0.004 0.108 H3F C3F #17 C2F 5 22 22 0 117.020 -0.855 0.003 -0.001 0.181 C6F C2F #18 C1F 2 22 22 0 117.721 -0.539 0.043 -0.017 0.300 C1F C2F #18 C6F 22 22 2 0 117.721 -0.539 0.019 -0.008 0.300 C6F C2F #18 C3F 2 22 22 0 117.724 -0.536 0.043 -0.017 0.300 C3F C2F #18 C6F 22 22 2 0 117.724 -0.536 0.019 -0.008 0.300 C6F C2F #18 H2F 2 22 5 0 115.868 -0.001 0.043 0.000 0.300 H2F C2F #18 C6F 5 22 2 0 115.868 -0.001 0.003 0.000 0.100 C1F C2F #18 H2F 22 22 5 0 117.022 -0.853 0.019 -0.004 0.108 H2F C2F #18 C1F 5 22 22 0 117.022 -0.853 0.003 -0.001 0.181 C3F C2F #18 H2F 22 22 5 0 117.021 -0.854 0.019 -0.004 0.108 H2F C2F #18 C3F 5 22 22 0 117.021 -0.854 0.003 -0.001 0.181 C6F C7F #19 H5F 2 2 5 0 121.315 0.311 0.011 0.002 0.207 H5F C7F #19 C6F 5 2 2 0 121.315 0.311 0.002 0.000 0.157 C6F C7F #19 H6F 2 2 5 0 121.319 0.315 0.011 0.002 0.207 H6F C7F #19 C6F 5 2 2 0 121.319 0.315 0.002 0.000 0.157 H5F C7F #19 H6F 5 2 5 0 117.367 -2.156 0.002 -0.001 0.140 H6F C7F #19 H5F 5 2 5 0 117.367 -2.156 0.002 -0.001 0.140 TOTAL STRETCH-BEND STRAIN ENERGY = -2.7913 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C4 C5 C1F #15 22 2 2 22 0.000 0.000 0.020 C1 C4 C1F C5 #5 22 2 22 2 0.000 0.000 0.020 C5 C4 C1F C1 #1 2 2 22 22 0.000 0.000 0.020 C4 C5 H4 H4F #16 2 2 5 5 0.000 0.000 0.006 C4 C5 H4F H4 #11 2 2 5 5 0.000 0.000 0.006 H4 C5 H4F C4 #4 5 2 5 2 0.000 0.000 0.006 C2 C6 C7 C3F #17 22 2 2 22 0.000 0.000 0.020 C2 C6 C3F C7 #7 22 2 22 2 0.000 0.000 0.020 C7 C6 C3F C2 #2 2 2 22 22 0.000 0.000 0.020 C6 C7 H5 H6 #13 2 2 5 5 0.000 0.000 0.006 C6 C7 H6 H5 #12 2 2 5 5 0.000 0.000 0.006 H5 C7 H6 C6 #6 5 2 5 2 0.000 0.000 0.006 C3 C6F C2F C7F #19 22 2 22 2 0.000 0.000 0.020 C3 C6F C7F C2F #18 22 2 2 22 0.000 0.000 0.020 C2F C6F C7F C3 #3 22 2 2 22 0.000 0.000 0.020 C6F C7F H5F H6F #24 2 2 5 5 0.000 0.000 0.006 C6F C7F H6F H5F #23 2 2 5 5 0.000 0.000 0.006 H5F C7F H6F C6F #14 5 2 5 2 0.000 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 H3 22 22 22 5 0 107.125 0.210 0.000 0.000 0.236 C1 C2 #2 C3 #3 C6F 22 22 22 2 0 -107.664 0.212 0.000 0.000 0.236 C1 C2 #2 C6 #6 C7 22 22 2 2 0 -145.612 0.000 0.000 0.000 0.000 C1 C2 #2 C6 #6 C3F 22 22 2 22 0 34.386 0.000 0.000 0.000 0.000 C1 C3 #3 C2 #2 C6 22 22 22 2 0 107.661 0.212 0.000 0.000 0.236 C1 C3 #3 C2 #2 H2 22 22 22 5 0 -107.118 0.210 0.000 0.000 0.236 C1 C3 #3 C6F #14 C2F 22 22 2 22 0 -34.390 0.000 0.000 0.000 0.000 C1 C3 #3 C6F #14 C7F 22 22 2 2 0 145.610 0.000 0.000 0.000 0.000 C1 C4 #4 C5 #5 H4 22 2 2 5 0 -0.003 0.000 0.000 12.000 0.000 C1 C4 #4 C5 #5 H4F 22 2 2 5 0 -179.999 0.000 0.000 12.000 0.000 C1 C4 #4 C1F #15 C3F 22 2 22 22 0 34.396 0.000 0.000 0.000 0.000 C1 C4 #4 C1F #15 C2F 22 2 22 22 0 -34.386 0.000 0.000 0.000 0.000 C1 C4 #4 C1F #15 H1F 22 2 22 5 0 179.996 0.000 0.000 0.000 0.000 C2 C1 #1 C3 #3 H3 22 22 22 5 0 -107.125 0.210 0.000 0.000 0.236 C2 C1 #1 C3 #3 C6F 22 22 22 2 0 107.659 0.212 0.000 0.000 0.236 C2 C1 #1 C4 #4 C5 22 22 2 2 0 145.608 0.000 0.000 0.000 0.000 C2 C1 #1 C4 #4 C1F 22 22 2 22 0 -34.395 0.000 0.000 0.000 0.000 C2 C3 #3 C1 #1 C4 22 22 22 2 0 -107.659 0.212 0.000 0.000 0.236 C2 C3 #3 C1 #1 H1 22 22 22 5 0 107.123 0.210 0.000 0.000 0.236 C2 C3 #3 C6F #14 C2F 22 22 2 22 0 34.393 0.000 0.000 0.000 0.000 C2 C3 #3 C6F #14 C7F 22 22 2 2 0 -145.607 0.000 0.000 0.000 0.000 C2 C6 #6 C7 #7 H5 22 2 2 5 0 0.006 0.000 0.000 12.000 0.000 C2 C6 #6 C7 #7 H6 22 2 2 5 0 179.999 0.000 0.000 12.000 0.000 C2 C6 #6 C3F #17 C1F 22 2 22 22 0 -34.386 0.000 0.000 0.000 0.000 C2 C6 #6 C3F #17 C2F 22 2 22 22 0 34.393 0.000 0.000 0.000 0.000 C2 C6 #6 C3F #17 H3F 22 2 22 5 0 179.995 0.000 0.000 0.000 0.000 C3 C1 #1 C2 #2 C6 22 22 22 2 0 -107.662 0.212 0.000 0.000 0.236 C3 C1 #1 C2 #2 H2 22 22 22 5 0 107.119 0.210 0.000 0.000 0.236 C3 C1 #1 C4 #4 C5 22 22 2 2 0 -145.608 0.000 0.000 0.000 0.000 C3 C1 #1 C4 #4 C1F 22 22 2 22 0 34.389 0.000 0.000 0.000 0.000 C3 C2 #2 C1 #1 C4 22 22 22 2 0 107.666 0.212 0.000 0.000 0.236 C3 C2 #2 C1 #1 H1 22 22 22 5 0 -107.130 0.210 0.000 0.000 0.236 C3 C2 #2 C6 #6 C7 22 22 2 2 0 145.611 0.000 0.000 0.000 0.000 C3 C2 #2 C6 #6 C3F 22 22 2 22 0 -34.391 0.000 0.000 0.000 0.000 C3 C6F #14 C2F #18 C1F 22 2 22 22 0 34.392 0.000 0.000 0.000 0.000 C3 C6F #14 C2F #18 C3F 22 2 22 22 0 -34.390 0.000 0.000 0.000 0.000 C3 C6F #14 C2F #18 H2F 22 2 22 5 0 179.999 0.000 0.000 0.000 0.000 C3 C6F #14 C7F #19 H5F 22 2 2 5 0 -180.000 0.000 0.000 12.000 0.000 C3 C6F #14 C7F #19 H6F 22 2 2 5 0 0.001 0.000 0.000 12.000 0.000 C4 C1 #1 C2 #2 C6 2 22 22 2 0 0.004 0.236 0.000 0.000 0.236 C4 C1 #1 C2 #2 H2 2 22 22 5 0 -145.216 0.147 0.000 0.000 0.236 C4 C1 #1 C3 #3 H3 2 22 22 5 0 145.216 0.147 0.000 0.000 0.236 C4 C1 #1 C3 #3 C6F 2 22 22 2 0 -0.001 0.236 0.000 0.000 0.236 C4 C1F #15 C3F #17 C6 2 22 22 2 0 -0.006 0.236 0.000 0.000 0.236 C4 C1F #15 C3F #17 C2F 2 22 22 22 0 -107.662 0.212 0.000 0.000 0.236 C4 C1F #15 C3F #17 H3F 2 22 22 5 0 145.217 0.147 0.000 0.000 0.236 C4 C1F #15 C2F #18 C6F 2 22 22 2 0 -0.004 0.236 0.000 0.000 0.236 C4 C1F #15 C2F #18 C3F 2 22 22 22 0 107.661 0.212 0.000 0.000 0.236 C4 C1F #15 C2F #18 H2F 2 22 22 5 0 -145.215 0.147 0.000 0.000 0.236 C5 C4 #4 C1 #1 H1 2 2 22 5 0 0.008 0.000 0.000 0.000 0.000 C5 C4 #4 C1F #15 C3F 2 2 22 22 0 -145.608 0.000 0.000 0.000 0.000 C5 C4 #4 C1F #15 C2F 2 2 22 22 0 145.611 0.000 0.000 0.000 0.000 C5 C4 #4 C1F #15 H1F 2 2 22 5 0 -0.008 0.000 0.000 0.000 0.000 C6 C2 #2 C1 #1 H1 2 22 22 5 0 145.208 0.147 0.000 0.000 0.236 C6 C2 #2 C3 #3 H3 2 22 22 5 0 -145.214 0.147 0.000 0.000 0.236 C6 C2 #2 C3 #3 C6F 2 22 22 2 0 -0.003 0.236 0.000 0.000 0.236 C6 C3F #17 C1F #15 C2F 2 22 22 22 0 107.656 0.212 0.000 0.000 0.236 C6 C3F #17 C1F #15 H1F 2 22 22 5 0 -145.215 0.147 0.000 0.000 0.236 C6 C3F #17 C2F #18 C6F 2 22 22 2 0 -0.003 0.236 0.000 0.000 0.236 C6 C3F #17 C2F #18 C1F 2 22 22 22 0 -107.663 0.212 0.000 0.000 0.236 C6 C3F #17 C2F #18 H2F 2 22 22 5 0 145.212 0.147 0.000 0.000 0.236 C7 C6 #6 C2 #2 H2 2 2 22 5 0 -0.001 0.000 0.000 0.000 0.000 C7 C6 #6 C3F #17 C1F 2 2 22 22 0 145.612 0.000 0.000 0.000 0.000 C7 C6 #6 C3F #17 C2F 2 2 22 22 0 -145.609 0.000 0.000 0.000 0.000 C7 C6 #6 C3F #17 H3F 2 2 22 5 0 -0.008 0.000 0.000 0.000 0.000 H1 C1 #1 C2 #2 H2 5 22 22 5 0 -0.012 0.236 0.000 0.000 0.236 H1 C1 #1 C3 #3 H3 5 22 22 5 0 -0.001 0.236 0.000 0.000 0.236 H1 C1 #1 C3 #3 C6F 5 22 22 2 0 -145.218 0.147 0.000 0.000 0.236 H1 C1 #1 C4 #4 C1F 5 22 2 22 0 -179.996 0.000 0.000 0.000 0.000 H2 C2 #2 C3 #3 H3 5 22 22 5 0 0.008 0.236 0.000 0.000 0.236 H2 C2 #2 C3 #3 C6F 5 22 22 2 0 145.219 0.147 0.000 0.000 0.236 H2 C2 #2 C6 #6 C3F 5 22 2 22 0 179.996 0.000 0.000 0.000 0.000 H3 C3 #3 C6F #14 C2F 5 22 2 22 0 179.998 0.000 0.000 0.000 0.000 H3 C3 #3 C6F #14 C7F 5 22 2 2 0 -0.001 0.000 0.000 0.000 0.000 H4 C5 #5 C4 #4 C1F 5 2 2 22 0 -179.999 0.000 0.000 12.000 0.000 H5 C7 #7 C6 #6 C3F 5 2 2 22 0 -179.992 0.000 0.000 12.000 0.000 H6 C7 #7 C6 #6 C3F 5 2 2 22 0 0.002 0.000 0.000 12.000 0.000 C6F C2F #18 C1F #15 C3F 2 22 22 22 0 -107.665 0.212 0.000 0.000 0.236 C6F C2F #18 C1F #15 H1F 2 22 22 5 0 145.220 0.147 0.000 0.000 0.236 C6F C2F #18 C3F #17 C1F 2 22 22 22 0 107.660 0.212 0.000 0.000 0.236 C6F C2F #18 C3F #17 H3F 2 22 22 5 0 -145.210 0.147 0.000 0.000 0.236 C1F C4 #4 C5 #5 H4F 22 2 2 5 0 0.005 0.000 0.000 12.000 0.000 C1F C3F #17 C2F #18 H2F 22 22 22 5 0 -107.125 0.210 0.000 0.000 0.236 C1F C2F #18 C6F #14 C7F 22 22 2 2 0 -145.608 0.000 0.000 0.000 0.000 C1F C2F #18 C3F #17 H3F 22 22 22 5 0 107.130 0.210 0.000 0.000 0.236 C3F C1F #15 C2F #18 H2F 22 22 22 5 0 107.124 0.210 0.000 0.000 0.236 C3F C2F #18 C6F #14 C7F 22 22 2 2 0 145.609 0.000 0.000 0.000 0.000 C3F C2F #18 C1F #15 H1F 22 22 22 5 0 -107.115 0.210 0.000 0.000 0.236 C2F C6F #14 C7F #19 H5F 22 2 2 5 0 0.000 0.000 0.000 12.000 0.000 C2F C6F #14 C7F #19 H6F 22 2 2 5 0 -179.999 0.000 0.000 12.000 0.000 C2F C1F #15 C3F #17 H3F 22 22 22 5 0 -107.120 0.210 0.000 0.000 0.236 C2F C3F #17 C1F #15 H1F 22 22 22 5 0 107.129 0.210 0.000 0.000 0.236 C7F C6F #14 C2F #18 H2F 2 2 22 5 0 -0.001 0.000 0.000 0.000 0.000 H1F C1F #15 C3F #17 H3F 5 22 22 5 0 0.009 0.236 0.000 0.000 0.236 H1F C1F #15 C2F #18 H2F 5 22 22 5 0 0.009 0.236 0.000 0.000 0.236 H3F C3F #17 C2F #18 H2F 5 22 22 5 0 0.005 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 9.6679 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 12.963 21.084 44.677 -23.593 -8.121 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C2 #2 3.759 -0.038 0.196 -0.234 1.177 4.095 0.067 C5 #5 C3 #3 3.758 -0.038 0.196 -0.234 1.177 4.095 0.067 C6 #6 C4 #4 2.905 2.681 4.130 -1.450 0.539 4.193 0.068 C6 #6 C5 #5 4.124 -0.067 0.084 -0.151 1.909 4.193 0.068 C7 #7 C1 #1 3.758 -0.038 0.196 -0.234 1.177 4.095 0.067 C7 #7 C3 #3 3.758 -0.038 0.196 -0.234 1.177 4.095 0.067 C7 #7 C4 #4 4.124 -0.067 0.084 -0.151 1.909 4.193 0.068 H1 #8 C5 #5 2.691 0.750 1.201 -0.451 -2.726 3.793 0.025 H1 #8 C6 #6 3.476 -0.013 0.073 -0.087 -0.565 3.793 0.025 H2 #9 C4 #4 3.476 -0.013 0.073 -0.087 -0.565 3.793 0.025 H2 #9 C7 #7 2.691 0.750 1.201 -0.451 -2.726 3.793 0.025 H2 #9 H1 #8 2.504 0.043 0.174 -0.131 0.975 2.970 0.022 H3 #10 C4 #4 3.476 -0.013 0.073 -0.087 -0.565 3.793 0.025 H3 #10 C6 #6 3.476 -0.013 0.073 -0.087 -0.565 3.793 0.025 H3 #10 H1 #8 2.504 0.043 0.174 -0.131 0.975 2.970 0.022 H3 #10 H2 #9 2.503 0.043 0.174 -0.131 0.975 2.970 0.022 H4 #11 C1 #1 2.729 0.419 0.769 -0.350 -0.807 3.633 0.027 H4 #11 H1 #8 2.480 0.054 0.193 -0.139 1.968 2.970 0.022 H5 #12 C2 #2 2.729 0.419 0.769 -0.350 -0.807 3.633 0.027 H5 #12 H2 #9 2.480 0.054 0.193 -0.139 1.968 2.970 0.022 H6 #13 C2 #2 3.480 -0.025 0.047 -0.073 -0.635 3.633 0.027 C6F #14 C4 #4 2.905 2.681 4.131 -1.450 0.539 4.193 0.068 C6F #14 C5 #5 4.124 -0.067 0.084 -0.151 1.909 4.193 0.068 C6F #14 C6 #6 2.905 2.681 4.131 -1.450 0.539 4.193 0.068 C6F #14 C7 #7 4.124 -0.067 0.084 -0.151 1.909 4.193 0.068 C6F #14 H1 #8 3.476 -0.013 0.073 -0.087 -0.565 3.793 0.025 C6F #14 H2 #9 3.476 -0.013 0.073 -0.087 -0.565 3.793 0.025 C1F #15 C2 #2 2.937 1.313 2.287 -0.974 0.300 3.984 0.068 C1F #15 C3 #3 2.937 1.313 2.287 -0.974 0.300 3.984 0.068 C1F #15 C7 #7 3.759 -0.038 0.196 -0.234 1.177 4.095 0.067 C1F #15 H1 #8 3.485 -0.026 0.046 -0.072 -0.423 3.633 0.027 C1F #15 H4 #11 3.480 -0.025 0.047 -0.073 -0.635 3.633 0.027 H4F #16 C1 #1 3.480 -0.025 0.047 -0.073 -0.635 3.633 0.027 H4F #16 C1F #15 2.729 0.419 0.769 -0.350 -0.807 3.633 0.027 C3F #17 C1 #1 2.937 1.313 2.287 -0.974 0.300 3.984 0.068 C3F #17 C3 #3 2.937 1.313 2.287 -0.974 0.300 3.984 0.068 C3F #17 C5 #5 3.759 -0.038 0.196 -0.234 1.177 4.095 0.067 C3F #17 H2 #9 3.485 -0.026 0.046 -0.072 -0.423 3.633 0.027 C3F #17 H5 #12 3.480 -0.025 0.047 -0.073 -0.635 3.633 0.027 C3F #17 H6 #13 2.729 0.419 0.769 -0.350 -0.807 3.633 0.027 C2F #18 C1 #1 2.937 1.313 2.288 -0.974 0.300 3.984 0.068 C2F #18 C2 #2 2.937 1.313 2.288 -0.974 0.300 3.984 0.068 C2F #18 C5 #5 3.759 -0.038 0.196 -0.234 1.177 4.095 0.067 C2F #18 C7 #7 3.758 -0.038 0.196 -0.234 1.177 4.095 0.067 C2F #18 H3 #10 3.485 -0.026 0.046 -0.072 -0.423 3.633 0.027 C7F #19 C1 #1 3.758 -0.038 0.196 -0.234 1.177 4.095 0.067 C7F #19 C2 #2 3.758 -0.038 0.196 -0.234 1.177 4.095 0.067 C7F #19 C4 #4 4.124 -0.067 0.084 -0.151 1.909 4.193 0.068 C7F #19 C6 #6 4.124 -0.067 0.084 -0.151 1.909 4.193 0.068 C7F #19 H3 #10 2.691 0.750 1.201 -0.451 -2.726 3.793 0.025 C7F #19 C1F #15 3.758 -0.038 0.196 -0.234 1.177 4.095 0.067 C7F #19 C3F #17 3.759 -0.038 0.196 -0.234 1.177 4.095 0.067 H1F #20 C1 #1 3.485 -0.026 0.046 -0.072 -0.423 3.633 0.027 H1F #20 C5 #5 2.691 0.750 1.201 -0.451 -2.726 3.793 0.025 H1F #20 C6 #6 3.476 -0.013 0.073 -0.087 -0.565 3.793 0.025 H1F #20 C6F #14 3.476 -0.013 0.073 -0.087 -0.565 3.793 0.025 H1F #20 H4F #16 2.480 0.054 0.193 -0.139 1.968 2.970 0.022 H3F #21 C2 #2 3.485 -0.026 0.046 -0.072 -0.423 3.633 0.027 H3F #21 C4 #4 3.476 -0.013 0.073 -0.087 -0.565 3.793 0.025 H3F #21 C7 #7 2.691 0.750 1.201 -0.451 -2.726 3.793 0.025 H3F #21 H6 #13 2.480 0.054 0.193 -0.139 1.969 2.970 0.022 H3F #21 C6F #14 3.476 -0.013 0.073 -0.087 -0.565 3.793 0.025 H3F #21 H1F #20 2.504 0.043 0.174 -0.131 0.975 2.970 0.022 H2F #22 C3 #3 3.485 -0.026 0.046 -0.072 -0.423 3.633 0.027 H2F #22 C4 #4 3.476 -0.013 0.073 -0.087 -0.565 3.793 0.025 H2F #22 C6 #6 3.476 -0.013 0.073 -0.087 -0.565 3.793 0.025 H2F #22 C7F #19 2.691 0.750 1.201 -0.451 -2.726 3.793 0.025 H2F #22 H1F #20 2.504 0.043 0.174 -0.131 0.975 2.970 0.022 H2F #22 H3F #21 2.504 0.043 0.174 -0.131 0.975 2.970 0.022 H5F #23 C3 #3 3.480 -0.025 0.047 -0.073 -0.635 3.633 0.027 H5F #23 C2F #18 2.729 0.419 0.769 -0.350 -0.807 3.633 0.027 H5F #23 H2F #22 2.480 0.054 0.193 -0.139 1.968 2.970 0.022 H6F #24 C3 #3 2.729 0.419 0.769 -0.350 -0.807 3.633 0.027 H6F #24 H3 #10 2.480 0.054 0.193 -0.139 1.968 2.970 0.022 H6F #24 C2F #18 3.480 -0.025 0.047 -0.073 -0.635 3.633 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,4',5,5'-TETRANITRO-2,2'-BI-IMIDAZOLE DIHYDRATE 981051421 New Structure Name/Conformational Index: VETWAS RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON SP2-N 14 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C5A C2 #2 C5A C3 #3 C5B N1 #4 NPYL N2 #5 N5B N3 #6 NO2 N4 #7 NO2 O1 #8 O2N O2 #9 O2N O3 #10 O2N O4 #11 O2N H1 #12 HPYL C1B #13 C5A N1B #14 NPYL N2B #15 N5B C2B #16 C5A H1B #17 HPYL C3B #18 C5B N3B #19 NO2 N4B #20 NO2 O1B #21 O2N O2B #22 O2N O3B #23 O2N O4B #24 O2N OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 63 C2 #2 63 C3 #3 64 N1 #4 39 N2 #5 66 N3 #6 45 N4 #7 45 O1 #8 32 O2 #9 32 O3 #10 32 O4 #11 32 H1 #12 23 C1B #13 63 N1B #14 39 N2B #15 66 C2B #16 63 H1B #17 23 C3B #18 64 N3B #19 45 N4B #20 45 O1B #21 32 O2B #22 32 O3B #23 32 O4B #24 32 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 N1 #4 0.000 N2 #5 0.000 N3 #6 0.000 N4 #7 0.000 O1 #8 0.000 O2 #9 0.000 O3 #10 0.000 O4 #11 0.000 H1 #12 0.000 C1B #13 0.000 N1B #14 0.000 N2B #15 0.000 C2B #16 0.000 H1B #17 0.000 C3B #18 0.000 N3B #19 0.000 N4B #20 0.000 O1B #21 0.000 O2B #22 0.000 O3B #23 0.000 O4B #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.186 C2 #2 -0.072 C3 #3 0.306 N1 #4 0.033 N2 #5 -0.565 N3 #6 0.960 N4 #7 0.961 O1 #8 -0.520 O2 #9 -0.520 O3 #10 -0.520 O4 #11 -0.520 H1 #12 0.270 C1B #13 0.186 N1B #14 0.033 N2B #15 -0.565 C2B #16 -0.072 H1B #17 0.270 C3B #18 0.306 N3B #19 0.960 N4B #20 0.961 O1B #21 -0.520 O2B #22 -0.520 O3B #23 -0.520 O4B #24 -0.520 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 30.41714 Bond Stretching 0.95865 Angle Bending 12.31326 Out-of-Plane Bending 0.24706 Stretch-Bend 0.31338 Bond Torsion Rotatable Bonds 9.30218 Ring Bonds 0.40527 Total Torsion 9.70745 Nonbonded vdW Repulsion 37.67208 vdW Attraction -24.59215 Net vdW 13.07992 Electrostatic -6.20258 RMS gradient = 4.23E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #4 63 39 0 1.374 1.364 0.010 0.046 6.301 C1 #1 N2 #5 63 66 0 1.319 1.313 0.006 0.024 8.326 C1 #1 C1B #13 63 63 1 1.421 1.412 0.009 0.030 5.729 C2 #2 C3 #3 63 64 0 1.366 1.377 -0.011 0.062 7.118 C2 #2 N1 #4 63 39 0 1.367 1.364 0.003 0.004 6.301 C2 #2 N3 #6 63 45 0 1.408 1.411 -0.003 0.004 5.119 C3 #3 N2 #5 64 66 0 1.390 1.369 0.021 0.141 4.456 C3 #3 N4 #7 64 45 0 1.434 1.413 0.021 0.156 5.076 N1 #4 H1 #12 39 23 0 1.015 1.012 0.003 0.005 7.112 N3 #6 O1 #8 45 32 0 1.231 1.233 -0.002 0.002 9.420 N3 #6 O2 #9 45 32 0 1.235 1.233 0.002 0.003 9.420 N4 #7 O3 #10 45 32 0 1.236 1.233 0.003 0.008 9.420 N4 #7 O4 #11 45 32 0 1.237 1.233 0.004 0.009 9.420 C1B #13 N1B #14 63 39 0 1.374 1.364 0.010 0.045 6.301 C1B #13 N2B #15 63 66 0 1.319 1.313 0.006 0.024 8.326 N1B #14 C2B #16 39 63 0 1.367 1.364 0.003 0.004 6.301 N1B #14 H1B #17 39 23 0 1.015 1.012 0.003 0.005 7.112 N2B #15 C3B #18 66 64 0 1.390 1.369 0.021 0.141 4.456 C2B #16 C3B #18 63 64 0 1.366 1.377 -0.011 0.061 7.118 C2B #16 N3B #19 63 45 0 1.408 1.411 -0.003 0.005 5.119 C3B #18 N4B #20 64 45 0 1.434 1.413 0.021 0.156 5.076 N3B #19 O1B #21 45 32 0 1.231 1.233 -0.002 0.002 9.420 N3B #19 O2B #22 45 32 0 1.235 1.233 0.002 0.003 9.420 N4B #20 O3B #23 45 32 0 1.237 1.233 0.004 0.008 9.420 N4B #20 O4B #24 45 32 0 1.237 1.233 0.004 0.009 9.420 TOTAL BOND STRAIN ENERGY = 0.9586 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 N2 39 63 66 0 111.788 110.865 0.923 0.019 1.012 N1 C1 #1 C1B 39 63 63 1 123.066 122.353 0.713 0.011 0.949 N2 C1 #1 C1B 66 63 63 1 125.146 124.689 0.457 0.004 0.929 C3 C2 #2 N1 64 63 39 0 106.193 107.255 -1.062 0.020 0.813 C3 C2 #2 N3 64 63 45 0 132.266 122.725 9.541 1.751 0.940 N1 C2 #2 N3 39 63 45 0 121.513 115.115 6.398 1.000 1.166 C2 C3 #3 N2 63 64 66 0 110.322 111.621 -1.299 0.039 1.038 C2 C3 #3 N4 63 64 45 0 128.881 120.063 8.818 1.569 0.981 N2 C3 #3 N4 66 64 45 0 120.742 113.371 7.371 1.355 1.199 C1 N1 #4 C2 63 39 63 0 106.878 109.599 -2.721 0.190 1.152 C1 N1 #4 H1 63 39 23 0 125.900 127.770 -1.870 0.043 0.551 C2 N1 #4 H1 63 39 23 0 127.212 127.770 -0.558 0.004 0.551 C1 N2 #5 C3 63 66 64 0 104.789 103.779 1.010 0.027 1.206 C2 N3 #6 O1 63 45 32 0 117.033 116.765 0.268 0.002 1.335 C2 N3 #6 O2 63 45 32 0 115.916 116.765 -0.849 0.021 1.335 O1 N3 #6 O2 32 45 32 0 126.977 128.036 -1.059 0.036 1.467 C3 N4 #7 O3 64 45 32 0 116.821 116.908 -0.087 0.000 1.330 C3 N4 #7 O4 64 45 32 0 116.474 116.908 -0.434 0.006 1.330 O3 N4 #7 O4 32 45 32 0 126.677 128.036 -1.359 0.060 1.467 C1 C1B #13 N1B 63 63 39 1 123.064 122.353 0.711 0.010 0.949 C1 C1B #13 N2B 63 63 66 1 125.143 124.689 0.454 0.004 0.929 N1B C1B #13 N2B 39 63 66 0 111.792 110.865 0.927 0.019 1.012 C1B N1B #14 C2B 63 39 63 0 106.881 109.599 -2.718 0.190 1.152 C1B N1B #14 H1B 63 39 23 0 125.902 127.770 -1.868 0.043 0.551 C2B N1B #14 H1B 63 39 23 0 127.208 127.770 -0.562 0.004 0.551 C1B N2B #15 C3B 63 66 64 0 104.786 103.779 1.007 0.027 1.206 N1B C2B #16 C3B 39 63 64 0 106.188 107.255 -1.067 0.020 0.813 N1B C2B #16 N3B 39 63 45 0 121.518 115.115 6.403 1.001 1.166 C3B C2B #16 N3B 64 63 45 0 132.265 122.725 9.540 1.750 0.940 N2B C3B #18 C2B 66 64 63 0 110.323 111.621 -1.298 0.039 1.038 N2B C3B #18 N4B 66 64 45 0 120.746 113.371 7.375 1.356 1.199 C2B C3B #18 N4B 63 64 45 0 128.877 120.063 8.814 1.568 0.981 C2B N3B #19 O1B 63 45 32 0 117.037 116.765 0.272 0.002 1.335 C2B N3B #19 O2B 63 45 32 0 115.916 116.765 -0.849 0.021 1.335 O1B N3B #19 O2B 32 45 32 0 126.972 128.036 -1.064 0.037 1.467 C3B N4B #20 O3B 64 45 32 0 116.816 116.908 -0.092 0.000 1.330 C3B N4B #20 O4B 64 45 32 0 116.478 116.908 -0.430 0.005 1.330 O3B N4B #20 O4B 32 45 32 0 126.677 128.036 -1.359 0.060 1.467 TOTAL ANGLE STRAIN ENERGY = 12.3133 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 N2 39 63 66 0 111.788 0.923 0.010 0.010 0.436 N2 C1 #1 N1 66 63 39 0 111.788 0.923 0.006 0.008 0.525 N1 C1 #1 C1B 39 63 63 2 123.066 0.713 0.010 0.005 0.300 C1B C1 #1 N1 63 63 39 2 123.066 0.713 0.009 0.005 0.300 N2 C1 #1 C1B 66 63 63 1 125.146 0.457 0.006 0.002 0.300 C1B C1 #1 N2 63 63 66 1 125.146 0.457 0.009 0.003 0.300 C3 C2 #2 N1 64 63 39 0 106.193 -1.062 -0.011 0.012 0.409 N1 C2 #2 C3 39 63 64 0 106.193 -1.062 0.003 -0.003 0.422 C3 C2 #2 N3 64 63 45 0 132.266 9.541 -0.011 -0.078 0.300 N3 C2 #2 C3 45 63 64 0 132.266 9.541 -0.003 -0.025 0.300 N1 C2 #2 N3 39 63 45 0 121.513 6.398 0.003 0.014 0.300 N3 C2 #2 N1 45 63 39 0 121.513 6.398 -0.003 -0.017 0.300 C2 C3 #3 N2 63 64 66 0 110.322 -1.299 -0.011 0.006 0.171 N2 C3 #3 C2 66 64 63 0 110.322 -1.299 0.021 -0.005 0.078 C2 C3 #3 N4 63 64 45 0 128.881 8.818 -0.011 -0.072 0.300 N4 C3 #3 C2 45 64 63 0 128.881 8.818 0.021 0.140 0.300 N2 C3 #3 N4 66 64 45 0 120.742 7.371 0.021 0.119 0.300 N4 C3 #3 N2 45 64 66 0 120.742 7.371 0.021 0.117 0.300 C1 N1 #4 C2 63 39 63 0 106.878 -2.721 0.010 -0.033 0.469 C2 N1 #4 C1 63 39 63 0 106.878 -2.721 0.003 -0.010 0.469 C1 N1 #4 H1 63 39 23 0 125.900 -1.870 0.010 -0.020 0.422 H1 N1 #4 C1 23 39 63 0 125.900 -1.870 0.003 0.002 -0.131 C2 N1 #4 H1 63 39 23 0 127.212 -0.558 0.003 -0.002 0.422 H1 N1 #4 C2 23 39 63 0 127.212 -0.558 0.003 0.001 -0.131 C1 N2 #5 C3 63 66 64 0 104.789 1.010 0.006 0.003 0.213 C3 N2 #5 C1 64 66 63 0 104.789 1.010 0.021 -0.009 -0.173 C2 N3 #6 O1 63 45 32 0 117.033 0.268 -0.003 -0.001 0.300 O1 N3 #6 C2 32 45 63 0 117.033 0.268 -0.002 0.000 0.300 C2 N3 #6 O2 63 45 32 0 115.916 -0.849 -0.003 0.002 0.300 O2 N3 #6 C2 32 45 63 0 115.916 -0.849 0.002 -0.001 0.300 O1 N3 #6 O2 32 45 32 0 126.977 -1.059 -0.002 0.001 0.300 O2 N3 #6 O1 32 45 32 0 126.977 -1.059 0.002 -0.002 0.300 C3 N4 #7 O3 64 45 32 0 116.821 -0.087 0.021 -0.001 0.300 O3 N4 #7 C3 32 45 64 0 116.821 -0.087 0.003 0.000 0.300 C3 N4 #7 O4 64 45 32 0 116.474 -0.434 0.021 -0.007 0.300 O4 N4 #7 C3 32 45 64 0 116.474 -0.434 0.004 -0.001 0.300 O3 N4 #7 O4 32 45 32 0 126.677 -1.359 0.003 -0.004 0.300 O4 N4 #7 O3 32 45 32 0 126.677 -1.359 0.004 -0.004 0.300 C1 C1B #13 N1B 63 63 39 2 123.064 0.711 0.009 0.005 0.300 N1B C1B #13 C1 39 63 63 2 123.064 0.711 0.010 0.005 0.300 C1 C1B #13 N2B 63 63 66 1 125.143 0.454 0.009 0.003 0.300 N2B C1B #13 C1 66 63 63 1 125.143 0.454 0.006 0.002 0.300 N1B C1B #13 N2B 39 63 66 0 111.792 0.927 0.010 0.010 0.436 N2B C1B #13 N1B 66 63 39 0 111.792 0.927 0.006 0.008 0.525 C1B N1B #14 C2B 63 39 63 0 106.881 -2.718 0.010 -0.032 0.469 C2B N1B #14 C1B 63 39 63 0 106.881 -2.718 0.003 -0.009 0.469 C1B N1B #14 H1B 63 39 23 0 125.902 -1.868 0.010 -0.020 0.422 H1B N1B #14 C1B 23 39 63 0 125.902 -1.868 0.003 0.002 -0.131 C2B N1B #14 H1B 63 39 23 0 127.208 -0.562 0.003 -0.002 0.422 H1B N1B #14 C2B 23 39 63 0 127.208 -0.562 0.003 0.001 -0.131 C1B N2B #15 C3B 63 66 64 0 104.786 1.007 0.006 0.003 0.213 C3B N2B #15 C1B 64 66 63 0 104.786 1.007 0.021 -0.009 -0.173 N1B C2B #16 C3B 39 63 64 0 106.188 -1.067 0.003 -0.003 0.422 C3B C2B #16 N1B 64 63 39 0 106.188 -1.067 -0.011 0.012 0.409 N1B C2B #16 N3B 39 63 45 0 121.518 6.403 0.003 0.014 0.300 N3B C2B #16 N1B 45 63 39 0 121.518 6.403 -0.003 -0.017 0.300 C3B C2B #16 N3B 64 63 45 0 132.265 9.540 -0.011 -0.078 0.300 N3B C2B #16 C3B 45 63 64 0 132.265 9.540 -0.003 -0.025 0.300 N2B C3B #18 C2B 66 64 63 0 110.323 -1.298 0.021 -0.005 0.078 C2B C3B #18 N2B 63 64 66 0 110.323 -1.298 -0.011 0.006 0.171 N2B C3B #18 N4B 66 64 45 0 120.746 7.375 0.021 0.119 0.300 N4B C3B #18 N2B 45 64 66 0 120.746 7.375 0.021 0.117 0.300 C2B C3B #18 N4B 63 64 45 0 128.877 8.814 -0.011 -0.072 0.300 N4B C3B #18 C2B 45 64 63 0 128.877 8.814 0.021 0.140 0.300 C2B N3B #19 O1B 63 45 32 0 117.037 0.272 -0.003 -0.001 0.300 O1B N3B #19 C2B 32 45 63 0 117.037 0.272 -0.002 0.000 0.300 C2B N3B #19 O2B 63 45 32 0 115.916 -0.849 -0.003 0.002 0.300 O2B N3B #19 C2B 32 45 63 0 115.916 -0.849 0.002 -0.001 0.300 O1B N3B #19 O2B 32 45 32 0 126.972 -1.064 -0.002 0.001 0.300 O2B N3B #19 O1B 32 45 32 0 126.972 -1.064 0.002 -0.002 0.300 C3B N4B #20 O3B 64 45 32 0 116.816 -0.092 0.021 -0.001 0.300 O3B N4B #20 C3B 32 45 64 0 116.816 -0.092 0.004 0.000 0.300 C3B N4B #20 O4B 64 45 32 0 116.478 -0.430 0.021 -0.007 0.300 O4B N4B #20 C3B 32 45 64 0 116.478 -0.430 0.004 -0.001 0.300 O3B N4B #20 O4B 32 45 32 0 126.677 -1.359 0.004 -0.004 0.300 O4B N4B #20 O3B 32 45 32 0 126.677 -1.359 0.004 -0.004 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3134 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N2 C1B #13 39 63 66 63 0.159 0.000 0.050 N1 C1 C1B N2 #5 39 63 63 66 -0.176 0.000 0.050 N2 C1 C1B N1 #4 66 63 63 39 0.180 0.000 0.050 C3 C2 N1 N3 #6 64 63 39 45 -1.471 0.002 0.050 C3 C2 N3 N1 #4 64 63 45 39 1.909 0.004 0.050 N1 C2 N3 C3 #3 39 63 45 64 -1.657 0.003 0.050 C2 C3 N2 N4 #7 63 64 66 45 -2.103 0.004 0.040 C2 C3 N4 N2 #5 63 64 45 66 2.534 0.006 0.040 N2 C3 N4 C2 #2 66 64 45 63 -2.295 0.005 0.040 C1 N1 C2 H1 #12 63 39 63 23 0.855 0.000 -0.014 C1 N1 H1 C2 #2 63 39 23 63 -1.010 0.000 -0.014 C2 N1 H1 C1 #1 63 39 23 63 1.027 0.000 -0.014 C2 N3 O1 O2 #9 63 45 32 32 2.626 0.023 0.150 C2 N3 O2 O1 #8 63 45 32 32 -2.600 0.022 0.150 O1 N3 O2 C2 #2 32 45 32 63 2.928 0.028 0.150 C3 N4 O3 O4 #11 64 45 32 32 -1.613 0.009 0.150 C3 N4 O4 O3 #10 64 45 32 32 1.608 0.009 0.150 O3 N4 O4 C3 #3 32 45 32 64 -1.795 0.011 0.150 C1 C1B N1B N2B #15 63 63 39 66 -0.182 0.000 0.050 C1 C1B N2B N1B #14 63 63 66 39 0.186 0.000 0.050 N1B C1B N2B C1 #1 39 63 66 63 -0.164 0.000 0.050 C1B N1B C2B H1B #17 63 39 63 23 -0.856 0.000 -0.014 C1B N1B H1B C2B #16 63 39 23 63 1.011 0.000 -0.014 C2B N1B H1B C1B #13 63 39 23 63 -1.028 0.000 -0.014 N1B C2B C3B N3B #19 39 63 64 45 -1.477 0.002 0.050 N1B C2B N3B C3B #18 39 63 45 64 1.664 0.003 0.050 C3B C2B N3B N1B #14 64 63 45 39 -1.917 0.004 0.050 N2B C3B C2B N4B #20 66 64 63 45 -2.108 0.004 0.040 N2B C3B N4B C2B #16 66 64 45 63 2.300 0.005 0.040 C2B C3B N4B N2B #15 63 64 45 66 -2.539 0.006 0.040 C2B N3B O1B O2B #22 63 45 32 32 -2.624 0.023 0.150 C2B N3B O2B O1B #21 63 45 32 32 2.598 0.022 0.150 O1B N3B O2B C2B #16 32 45 32 63 -2.926 0.028 0.150 C3B N4B O3B O4B #24 64 45 32 32 1.615 0.009 0.150 C3B N4B O4B O3B #23 64 45 32 32 -1.610 0.009 0.150 O3B N4B O4B C3B #18 32 45 32 64 1.797 0.011 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.2471 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #4 C2 #2 C3 63 39 63 64 0 1.724 0.004 0.000 4.000 0.000 C1 N1 #4 C2 #2 N3 63 39 63 45 0 -176.551 0.014 0.000 4.000 0.000 C1 N2 #5 C3 #3 C2 63 66 64 63 0 0.667 0.001 0.000 7.000 0.000 C1 N2 #5 C3 #3 N4 63 66 64 45 0 -176.886 0.021 0.000 7.000 0.000 C1 C1B #13 N1B #14 C2B 63 63 39 63 0 -178.790 0.002 0.000 4.000 0.000 C1 C1B #13 N1B #14 H1B 63 63 39 23 0 0.153 0.000 0.000 4.000 0.000 C1 C1B #13 N2B #15 C3B 63 63 66 64 0 179.735 0.000 0.000 7.000 0.000 C2 C3 #3 N4 #7 O3 63 64 45 32 0 135.912 0.871 0.000 1.800 0.000 C2 C3 #3 N4 #7 O4 63 64 45 32 0 -45.891 0.928 0.000 1.800 0.000 C2 N1 #4 C1 #1 N2 63 39 63 66 0 -1.402 0.002 0.000 4.000 0.000 C2 N1 #4 C1 #1 C1B 63 39 63 63 0 178.787 0.002 0.000 4.000 0.000 C3 C2 #2 N1 #4 H1 64 63 39 23 0 -179.350 0.001 0.000 4.000 0.000 C3 C2 #2 N3 #6 O1 64 63 45 32 0 -20.582 0.222 0.000 1.800 0.000 C3 C2 #2 N3 #6 O2 64 63 45 32 0 162.337 0.166 0.000 1.800 0.000 C3 N2 #5 C1 #1 N1 64 66 63 39 0 0.460 0.000 0.000 7.000 0.000 C3 N2 #5 C1 #1 C1B 64 66 63 63 0 -179.734 0.000 0.000 7.000 0.000 N1 C1 #1 C1B #13 N1B 39 63 63 39 1 -179.996 0.000 0.000 1.800 0.000 N1 C1 #1 C1B #13 N2B 39 63 63 66 1 -0.219 0.000 0.000 1.800 0.000 N1 C2 #2 C3 #3 N2 39 63 64 66 0 -1.511 0.005 0.000 7.000 0.000 N1 C2 #2 C3 #3 N4 39 63 64 45 0 175.787 0.038 0.000 7.000 0.000 N1 C2 #2 N3 #6 O1 39 63 45 32 0 157.179 0.271 0.000 1.800 0.000 N1 C2 #2 N3 #6 O2 39 63 45 32 0 -19.902 0.209 0.000 1.800 0.000 N2 C1 #1 N1 #4 H1 66 63 39 23 0 179.653 0.000 0.000 4.000 0.000 N2 C1 #1 C1B #13 N1B 66 63 63 39 1 0.219 0.000 0.000 1.800 0.000 N2 C1 #1 C1B #13 N2B 66 63 63 66 1 179.996 0.000 0.000 1.800 0.000 N2 C3 #3 C2 #2 N3 66 64 63 45 0 176.501 0.026 0.000 7.000 0.000 N2 C3 #3 N4 #7 O3 66 64 45 32 0 -47.037 0.964 0.000 1.800 0.000 N2 C3 #3 N4 #7 O4 66 64 45 32 0 131.161 1.020 0.000 1.800 0.000 N3 C2 #2 C3 #3 N4 45 63 64 45 0 -6.201 0.082 0.000 7.000 0.000 N3 C2 #2 N1 #4 H1 45 63 39 23 0 2.375 0.007 0.000 4.000 0.000 H1 N1 #4 C1 #1 C1B 23 39 63 63 0 -0.157 0.000 0.000 4.000 0.000 C1B N1B #14 C2B #16 C3B 63 39 63 64 0 -1.723 0.004 0.000 4.000 0.000 C1B N1B #14 C2B #16 N3B 63 39 63 45 0 176.544 0.015 0.000 4.000 0.000 C1B N2B #15 C3B #18 C2B 63 66 64 63 0 -0.661 0.001 0.000 7.000 0.000 C1B N2B #15 C3B #18 N4B 63 66 64 45 0 176.887 0.021 0.000 7.000 0.000 N1B C1B #13 N2B #15 C3B 39 63 66 64 0 -0.466 0.000 0.000 7.000 0.000 N1B C2B #16 C3B #18 N2B 39 63 64 66 0 1.507 0.005 0.000 7.000 0.000 N1B C2B #16 C3B #18 N4B 39 63 64 45 0 -175.785 0.038 0.000 7.000 0.000 N1B C2B #16 N3B #19 O1B 39 63 45 32 0 -157.172 0.271 0.000 1.800 0.000 N1B C2B #16 N3B #19 O2B 39 63 45 32 0 19.911 0.209 0.000 1.800 0.000 N2B C1B #13 N1B #14 C2B 66 63 39 63 0 1.406 0.002 0.000 4.000 0.000 N2B C1B #13 N1B #14 H1B 66 63 39 23 0 -179.651 0.000 0.000 4.000 0.000 N2B C3B #18 C2B #16 N3B 66 64 63 45 0 -176.497 0.026 0.000 7.000 0.000 N2B C3B #18 N4B #20 O3B 66 64 45 32 0 47.037 0.964 0.000 1.800 0.000 N2B C3B #18 N4B #20 O4B 66 64 45 32 0 -131.159 1.020 0.000 1.800 0.000 C2B C3B #18 N4B #20 O3B 63 64 45 32 0 -135.918 0.871 0.000 1.800 0.000 C2B C3B #18 N4B #20 O4B 63 64 45 32 0 45.886 0.928 0.000 1.800 0.000 H1B N1B #14 C2B #16 C3B 23 39 63 64 0 179.351 0.001 0.000 4.000 0.000 H1B N1B #14 C2B #16 N3B 23 39 63 45 0 -2.381 0.007 0.000 4.000 0.000 C3B C2B #16 N3B #19 O1B 64 63 45 32 0 20.580 0.222 0.000 1.800 0.000 C3B C2B #16 N3B #19 O2B 64 63 45 32 0 -162.338 0.166 0.000 1.800 0.000 N3B C2B #16 C3B #18 N4B 45 63 64 45 0 6.211 0.082 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 9.7075 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 16.180 13.080 37.672 -24.592 -6.203 9.302 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #6 C1 #1 3.546 0.067 0.431 -0.364 12.398 4.115 0.069 N3 #6 N2 #5 3.649 -0.059 0.135 -0.194 -36.543 3.850 0.068 N4 #7 C1 #1 3.513 0.094 0.482 -0.388 12.528 4.115 0.069 N4 #7 N1 #4 3.592 -0.013 0.281 -0.294 2.182 4.006 0.072 N4 #7 N3 #6 3.216 0.444 1.067 -0.622 70.351 4.028 0.072 O1 #8 C1 #1 4.421 -0.047 0.015 -0.062 -7.203 3.955 0.064 O1 #8 C3 #3 2.912 1.271 2.205 -0.934 -13.390 3.955 0.064 O1 #8 N1 #4 3.480 -0.032 0.229 -0.261 -1.218 3.823 0.071 O1 #8 N4 #7 3.056 0.476 1.103 -0.627 -53.433 3.850 0.070 O2 #9 C1 #1 4.022 -0.063 0.052 -0.115 -7.909 3.955 0.064 O2 #9 C3 #3 3.551 -0.013 0.246 -0.260 -11.011 3.955 0.064 O2 #9 N1 #4 2.691 2.349 3.714 -1.365 -1.568 3.823 0.071 O2 #9 N4 #7 4.382 -0.047 0.013 -0.060 -37.446 3.850 0.070 O3 #10 C1 #1 4.066 -0.062 0.045 -0.107 -7.824 3.955 0.064 O3 #10 C2 #2 3.486 0.015 0.307 -0.293 2.622 3.955 0.064 O3 #10 N1 #4 4.404 -0.045 0.011 -0.056 -1.287 3.823 0.071 O3 #10 N2 #5 2.855 0.558 1.249 -0.691 25.198 3.620 0.074 O3 #10 N3 #6 4.231 -0.055 0.021 -0.075 -38.720 3.850 0.070 O3 #10 O1 #8 3.939 -0.062 0.025 -0.088 22.508 3.620 0.076 O4 #11 C1 #1 4.328 -0.051 0.020 -0.071 -7.356 3.955 0.064 O4 #11 C2 #2 2.966 1.002 1.831 -0.829 3.074 3.955 0.064 O4 #11 N1 #4 4.167 -0.057 0.023 -0.080 -1.360 3.823 0.071 O4 #11 N2 #5 3.415 -0.062 0.155 -0.217 21.127 3.620 0.074 O4 #11 N3 #6 3.251 0.132 0.553 -0.421 -50.221 3.850 0.070 O4 #11 O1 #8 2.937 0.352 0.945 -0.593 30.059 3.620 0.076 H1 #12 C3 #3 3.174 -0.023 0.075 -0.099 6.387 3.403 0.031 H1 #12 N3 #6 2.745 0.107 0.339 -0.232 23.097 3.321 0.034 H1 #12 O2 #9 2.553 -0.018 0.014 -0.032 -17.910 2.494 0.019 C1B #13 C2 #2 3.567 0.103 0.491 -0.388 -0.919 4.193 0.068 C1B #13 C3 #3 3.534 0.134 0.547 -0.412 3.968 4.193 0.068 C1B #13 H1 #12 2.769 0.137 0.376 -0.239 4.449 3.403 0.031 N1B #14 C2 #2 4.649 -0.047 0.013 -0.060 -0.168 4.095 0.069 N1B #14 C3 #3 4.270 -0.065 0.040 -0.105 0.781 4.095 0.069 N1B #14 N1 #4 3.719 -0.055 0.172 -0.226 0.073 3.984 0.072 N1B #14 N2 #5 2.931 0.796 1.569 -0.772 -1.568 3.823 0.069 N2B #15 C2 #2 4.254 -0.054 0.025 -0.078 3.123 3.955 0.063 N2B #15 N1 #4 2.931 0.796 1.569 -0.772 -1.568 3.823 0.069 N2B #15 N2 #5 3.647 -0.072 0.066 -0.138 21.530 3.620 0.072 C2B #16 C1 #1 3.567 0.103 0.491 -0.388 -0.919 4.193 0.068 C2B #16 N1 #4 4.649 -0.047 0.013 -0.060 -0.168 4.095 0.069 C2B #16 N2 #5 4.254 -0.054 0.025 -0.078 3.123 3.955 0.063 H1B #17 C1 #1 2.769 0.137 0.376 -0.239 4.449 3.403 0.031 C3B #18 C1 #1 3.534 0.135 0.547 -0.412 3.968 4.193 0.068 C3B #18 N1 #4 4.270 -0.065 0.040 -0.105 0.781 4.095 0.069 C3B #18 H1B #17 3.174 -0.023 0.075 -0.099 6.387 3.403 0.031 N3B #19 C1B #13 3.546 0.067 0.431 -0.365 12.399 4.115 0.069 N3B #19 N2B #15 3.649 -0.059 0.135 -0.194 -36.543 3.850 0.068 N3B #19 H1B #17 2.745 0.107 0.339 -0.232 23.097 3.321 0.034 N4B #20 C1B #13 3.513 0.094 0.482 -0.388 12.529 4.115 0.069 N4B #20 N1B #14 3.592 -0.013 0.281 -0.294 2.182 4.006 0.072 N4B #20 N3B #19 3.216 0.445 1.067 -0.623 70.353 4.028 0.072 O1B #21 C1B #13 4.421 -0.047 0.015 -0.062 -7.203 3.955 0.064 O1B #21 N1B #14 3.480 -0.032 0.229 -0.261 -1.218 3.823 0.071 O1B #21 C3B #18 2.912 1.271 2.204 -0.933 -13.389 3.955 0.064 O1B #21 N4B #20 3.056 0.476 1.103 -0.627 -53.433 3.850 0.070 O2B #22 C1B #13 4.022 -0.063 0.052 -0.115 -7.909 3.955 0.064 O2B #22 N1B #14 2.691 2.349 3.714 -1.365 -1.568 3.823 0.071 O2B #22 H1B #17 2.553 -0.018 0.014 -0.032 -17.909 2.494 0.019 O2B #22 C3B #18 3.551 -0.013 0.246 -0.260 -11.011 3.955 0.064 O2B #22 N4B #20 4.381 -0.047 0.013 -0.060 -37.447 3.850 0.070 O3B #23 C1B #13 4.066 -0.062 0.045 -0.107 -7.824 3.955 0.064 O3B #23 N1B #14 4.404 -0.045 0.011 -0.056 -1.287 3.823 0.071 O3B #23 N2B #15 2.855 0.558 1.249 -0.691 25.198 3.620 0.074 O3B #23 C2B #16 3.486 0.015 0.307 -0.293 2.622 3.955 0.064 O3B #23 N3B #19 4.231 -0.055 0.021 -0.075 -38.720 3.850 0.070 O3B #23 O1B #21 3.939 -0.062 0.025 -0.088 22.508 3.620 0.076 O4B #24 C1B #13 4.328 -0.051 0.020 -0.071 -7.356 3.955 0.064 O4B #24 N1B #14 4.167 -0.057 0.023 -0.080 -1.360 3.823 0.071 O4B #24 N2B #15 3.415 -0.062 0.155 -0.217 21.127 3.620 0.074 O4B #24 C2B #16 2.966 1.002 1.831 -0.829 3.074 3.955 0.064 O4B #24 N3B #19 3.251 0.132 0.553 -0.421 -50.221 3.850 0.070 O4B #24 O1B #21 2.937 0.352 0.944 -0.593 30.059 3.620 0.076 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6,6-DICHLORO-5-METHYL-3-PHENYL-3-PHOSPHALAMBDA-5--BICYCLO(3 981051421 New Structure Name/Conformational Index: VEVDIJ RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING SUBRING 2 has 0 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL CL2 #2 CL O1 #3 OP C1 #4 CR3R C2 #5 CR P1 #6 PO C3 #7 CR C4 #8 CR3R C5 #9 CR3R C6 #10 CR C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB C11 #15 CB C12 #16 CB H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 CL2 #2 12 O1 #3 32 C1 #4 22 C2 #5 1 P1 #6 25 C3 #7 1 C4 #8 22 C5 #9 22 C6 #10 1 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 C11 #15 37 C12 #16 37 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 CL2 #2 0.000 O1 #3 0.000 C1 #4 0.000 C2 #5 0.000 P1 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 C12 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.227 CL2 #2 -0.227 O1 #3 -0.700 C1 #4 -0.190 C2 #5 0.095 P1 #6 0.839 C3 #7 0.095 C4 #8 -0.195 C5 #9 0.455 C6 #10 0.095 C7 #11 -0.139 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 C12 #16 -0.150 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.100 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.150 H10 #26 0.150 H11 #27 0.150 H12 #28 0.150 H13 #29 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 60.52871 Bond Stretching 2.38180 Angle Bending 6.00523 Out-of-Plane Bending 0.00000 Stretch-Bend -0.17951 Bond Torsion Rotatable Bonds 0.62751 Ring Bonds 10.83078 Total Torsion 11.45829 Nonbonded vdW Repulsion 49.38524 vdW Attraction -30.68877 Net vdW 18.69647 Electrostatic 22.16642 RMS gradient = 2.79E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C5 #9 12 22 0 1.759 1.750 0.009 0.016 3.056 CL2 #2 C5 #9 12 22 0 1.767 1.750 0.017 0.058 3.056 O1 #3 P1 #6 32 25 0 1.511 1.510 0.001 0.000 8.296 C1 #4 C2 #5 22 1 0 1.521 1.482 0.039 0.430 4.286 C1 #4 C4 #8 22 22 0 1.519 1.499 0.020 0.112 3.969 C1 #4 C5 #9 22 22 0 1.525 1.499 0.026 0.178 3.969 C1 #4 C6 #10 22 1 0 1.507 1.482 0.025 0.182 4.286 C2 #5 P1 #6 1 25 0 1.815 1.810 0.005 0.005 2.980 C2 #5 H1 #17 1 5 0 1.092 1.093 -0.001 0.000 4.766 C2 #5 H2 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 P1 #6 C3 #7 25 1 0 1.813 1.810 0.003 0.002 2.980 P1 #6 C7 #11 25 37 0 1.762 1.755 0.007 0.011 3.586 C3 #7 C4 #8 1 22 0 1.502 1.482 0.020 0.117 4.286 C3 #7 H3 #19 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #7 H4 #20 1 5 0 1.092 1.093 -0.001 0.000 4.766 C4 #8 C5 #9 22 22 0 1.511 1.499 0.012 0.038 3.969 C4 #8 H5 #21 22 5 0 1.084 1.082 0.002 0.001 5.191 C6 #10 H6 #22 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #10 H7 #23 1 5 0 1.094 1.093 0.001 0.001 4.766 C6 #10 H8 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #11 C8 #12 37 37 0 1.402 1.374 0.028 0.298 5.573 C7 #11 C12 #16 37 37 0 1.400 1.374 0.026 0.264 5.573 C8 #12 C9 #13 37 37 0 1.395 1.374 0.021 0.176 5.573 C8 #12 H9 #25 37 5 0 1.090 1.084 0.006 0.013 5.306 C9 #13 C10 #14 37 37 0 1.392 1.374 0.018 0.129 5.573 C9 #13 H10 #26 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #14 C11 #15 37 37 0 1.393 1.374 0.019 0.137 5.573 C10 #14 H11 #27 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #15 C12 #16 37 37 0 1.397 1.374 0.023 0.196 5.573 C11 #15 H12 #28 37 5 0 1.087 1.084 0.003 0.004 5.306 C12 #16 H13 #29 37 5 0 1.086 1.084 0.002 0.002 5.306 TOTAL BOND STRAIN ENERGY = 2.3818 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #4 C4 1 22 22 0 112.340 118.246 -5.906 0.693 0.871 C2 C1 #4 C5 1 22 22 0 120.845 118.246 2.599 0.127 0.871 C2 C1 #4 C6 1 22 1 0 113.852 116.483 -2.631 0.140 0.903 C4 C1 #4 C5 22 22 22 3 59.511 60.000 -0.489 0.001 0.171 C4 C1 #4 C6 22 22 1 0 117.892 118.246 -0.354 0.002 0.871 C5 C1 #4 C6 22 22 1 0 120.625 118.246 2.379 0.106 0.871 C1 C2 #5 P1 22 1 25 0 103.589 107.293 -3.704 0.273 0.885 C1 C2 #5 H1 22 1 5 0 112.085 110.380 1.705 0.039 0.618 C1 C2 #5 H2 22 1 5 0 112.523 110.380 2.143 0.061 0.618 P1 C2 #5 H1 25 1 5 0 111.795 109.486 2.309 0.056 0.487 P1 C2 #5 H2 25 1 5 0 109.474 109.486 -0.012 0.000 0.487 H1 C2 #5 H2 5 1 5 0 107.406 108.836 -1.430 0.023 0.516 O1 P1 #6 C2 32 25 1 0 109.418 107.891 1.527 0.060 1.186 O1 P1 #6 C3 32 25 1 0 109.469 107.891 1.578 0.064 1.186 O1 P1 #6 C7 32 25 37 0 116.496 113.430 3.066 0.221 1.097 C2 P1 #6 C3 1 25 1 0 96.687 99.158 -2.471 0.146 1.072 C2 P1 #6 C7 1 25 37 0 111.421 104.924 6.497 0.859 0.972 C3 P1 #6 C7 1 25 37 0 111.563 104.924 6.639 0.896 0.972 P1 C3 #7 C4 25 1 22 0 103.960 107.293 -3.333 0.221 0.885 P1 C3 #7 H3 25 1 5 0 109.660 109.486 0.174 0.000 0.487 P1 C3 #7 H4 25 1 5 0 112.051 109.486 2.565 0.069 0.487 C4 C3 #7 H3 22 1 5 0 111.226 110.380 0.846 0.010 0.618 C4 C3 #7 H4 22 1 5 0 112.000 110.380 1.620 0.035 0.618 H3 C3 #7 H4 5 1 5 0 107.943 108.836 -0.893 0.009 0.516 C1 C4 #8 C3 22 22 1 0 114.041 118.246 -4.205 0.348 0.871 C1 C4 #8 C5 22 22 22 3 60.422 60.000 0.422 0.001 0.171 C1 C4 #8 H5 22 22 5 0 118.550 117.875 0.675 0.006 0.583 C3 C4 #8 C5 1 22 22 0 123.900 118.246 5.654 0.586 0.871 C3 C4 #8 H5 1 22 5 0 111.871 111.788 0.083 0.000 0.604 C5 C4 #8 H5 22 22 5 0 118.426 117.875 0.551 0.004 0.583 CL1 C5 #9 CL2 12 22 12 0 111.489 114.988 -3.499 0.293 1.067 CL1 C5 #9 C1 12 22 22 0 120.317 117.971 2.346 0.110 0.925 CL1 C5 #9 C4 12 22 22 0 119.751 117.971 1.780 0.063 0.925 CL2 C5 #9 C1 12 22 22 0 119.785 117.971 1.814 0.066 0.925 CL2 C5 #9 C4 12 22 22 0 116.659 117.971 -1.312 0.035 0.925 C1 C5 #9 C4 22 22 22 3 60.067 60.000 0.067 0.000 0.171 C1 C6 #10 H6 22 1 5 0 110.422 110.380 0.042 0.000 0.618 C1 C6 #10 H7 22 1 5 0 112.884 110.380 2.504 0.083 0.618 C1 C6 #10 H8 22 1 5 0 110.024 110.380 -0.356 0.002 0.618 H6 C6 #10 H7 5 1 5 0 106.836 108.836 -2.000 0.046 0.516 H6 C6 #10 H8 5 1 5 0 108.205 108.836 -0.631 0.005 0.516 H7 C6 #10 H8 5 1 5 0 108.309 108.836 -0.527 0.003 0.516 P1 C7 #11 C8 25 37 37 0 119.296 121.600 -2.304 0.085 0.718 P1 C7 #11 C12 25 37 37 0 122.209 121.600 0.609 0.006 0.718 C8 C7 #11 C12 37 37 37 0 118.495 119.977 -1.482 0.033 0.669 C7 C8 #12 C9 37 37 37 0 120.901 119.977 0.924 0.012 0.669 C7 C8 #12 H9 37 37 5 0 119.669 120.571 -0.902 0.010 0.563 C9 C8 #12 H9 37 37 5 0 119.430 120.571 -1.141 0.016 0.563 C8 C9 #13 C10 37 37 37 0 119.934 119.977 -0.043 0.000 0.669 C8 C9 #13 H10 37 37 5 0 119.934 120.571 -0.637 0.005 0.563 C10 C9 #13 H10 37 37 5 0 120.133 120.571 -0.438 0.002 0.563 C9 C10 #14 C11 37 37 37 0 119.870 119.977 -0.107 0.000 0.669 C9 C10 #14 H11 37 37 5 0 120.026 120.571 -0.545 0.004 0.563 C11 C10 #14 H11 37 37 5 0 120.104 120.571 -0.467 0.003 0.563 C10 C11 #15 C12 37 37 37 0 120.111 119.977 0.134 0.000 0.669 C10 C11 #15 H12 37 37 5 0 119.871 120.571 -0.700 0.006 0.563 C12 C11 #15 H12 37 37 5 0 120.018 120.571 -0.553 0.004 0.563 C7 C12 #16 C11 37 37 37 0 120.689 119.977 0.712 0.007 0.669 C7 C12 #16 H13 37 37 5 0 120.732 120.571 0.161 0.000 0.563 C11 C12 #16 H13 37 37 5 0 118.579 120.571 -1.992 0.050 0.563 TOTAL ANGLE STRAIN ENERGY = 6.0052 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #4 C4 1 22 22 0 112.340 -5.906 0.039 -0.115 0.199 C4 C1 #4 C2 22 22 1 0 112.340 -5.906 0.020 -0.012 0.039 C2 C1 #4 C5 1 22 22 0 120.845 2.599 0.039 0.050 0.199 C5 C1 #4 C2 22 22 1 0 120.845 2.599 0.026 0.007 0.039 C2 C1 #4 C6 1 22 1 0 113.852 -2.631 0.039 -0.077 0.300 C6 C1 #4 C2 1 22 1 0 113.852 -2.631 0.025 -0.049 0.300 C4 C1 #4 C6 22 22 1 0 117.892 -0.354 0.020 -0.001 0.039 C6 C1 #4 C4 1 22 22 0 117.892 -0.354 0.025 -0.004 0.199 C5 C1 #4 C6 22 22 1 0 120.625 2.379 0.026 0.006 0.039 C6 C1 #4 C5 1 22 22 0 120.625 2.379 0.025 0.030 0.199 C1 C2 #5 P1 22 1 25 0 103.589 -3.704 0.039 -0.108 0.300 P1 C2 #5 C1 25 1 22 0 103.589 -3.704 0.005 -0.023 0.500 C1 C2 #5 H1 22 1 5 0 112.085 1.705 0.039 0.044 0.267 H1 C2 #5 C1 5 1 22 0 112.085 1.705 -0.001 0.000 0.055 C1 C2 #5 H2 22 1 5 0 112.523 2.143 0.039 0.056 0.267 H2 C2 #5 C1 5 1 22 0 112.523 2.143 0.002 0.001 0.055 P1 C2 #5 H1 25 1 5 0 111.795 2.309 0.005 0.010 0.350 H1 C2 #5 P1 5 1 25 0 111.795 2.309 -0.001 0.000 0.050 P1 C2 #5 H2 25 1 5 0 109.474 -0.012 0.005 0.000 0.350 H2 C2 #5 P1 5 1 25 0 109.474 -0.012 0.002 0.000 0.050 H1 C2 #5 H2 5 1 5 0 107.406 -1.430 -0.001 0.000 0.115 H2 C2 #5 H1 5 1 5 0 107.406 -1.430 0.002 -0.001 0.115 O1 P1 #6 C2 32 25 1 0 109.418 1.527 0.001 0.001 0.300 C2 P1 #6 O1 1 25 32 0 109.418 1.527 0.005 0.006 0.300 O1 P1 #6 C3 32 25 1 0 109.469 1.578 0.001 0.001 0.300 C3 P1 #6 O1 1 25 32 0 109.469 1.578 0.003 0.003 0.300 O1 P1 #6 C7 32 25 37 0 116.496 3.066 0.001 0.002 0.300 C7 P1 #6 O1 37 25 32 0 116.496 3.066 0.007 0.015 0.300 C2 P1 #6 C3 1 25 1 0 96.687 -2.471 0.005 -0.009 0.300 C3 P1 #6 C2 1 25 1 0 96.687 -2.471 0.003 -0.005 0.300 C2 P1 #6 C7 1 25 37 0 111.421 6.497 0.005 0.024 0.300 C7 P1 #6 C2 37 25 1 0 111.421 6.497 0.007 0.032 0.300 C3 P1 #6 C7 1 25 37 0 111.563 6.639 0.003 0.013 0.300 C7 P1 #6 C3 37 25 1 0 111.563 6.639 0.007 0.033 0.300 P1 C3 #7 C4 25 1 22 0 103.960 -3.333 0.003 -0.011 0.500 C4 C3 #7 P1 22 1 25 0 103.960 -3.333 0.020 -0.050 0.300 P1 C3 #7 H3 25 1 5 0 109.660 0.174 0.003 0.000 0.350 H3 C3 #7 P1 5 1 25 0 109.660 0.174 0.001 0.000 0.050 P1 C3 #7 H4 25 1 5 0 112.051 2.565 0.003 0.006 0.350 H4 C3 #7 P1 5 1 25 0 112.051 2.565 -0.001 0.000 0.050 C4 C3 #7 H3 22 1 5 0 111.226 0.846 0.020 0.011 0.267 H3 C3 #7 C4 5 1 22 0 111.226 0.846 0.001 0.000 0.055 C4 C3 #7 H4 22 1 5 0 112.000 1.620 0.020 0.022 0.267 H4 C3 #7 C4 5 1 22 0 112.000 1.620 -0.001 0.000 0.055 H3 C3 #7 H4 5 1 5 0 107.943 -0.893 0.001 0.000 0.115 H4 C3 #7 H3 5 1 5 0 107.943 -0.893 -0.001 0.000 0.115 C1 C4 #8 C3 22 22 1 0 114.041 -4.205 0.020 -0.008 0.039 C3 C4 #8 C1 1 22 22 0 114.041 -4.205 0.020 -0.042 0.199 C1 C4 #8 H5 22 22 5 0 118.550 0.675 0.020 0.004 0.108 H5 C4 #8 C1 5 22 22 0 118.550 0.675 0.002 0.001 0.181 C3 C4 #8 C5 1 22 22 0 123.900 5.654 0.020 0.056 0.199 C5 C4 #8 C3 22 22 1 0 123.900 5.654 0.012 0.006 0.039 C3 C4 #8 H5 1 22 5 0 111.871 0.083 0.020 0.000 0.067 H5 C4 #8 C3 5 22 1 0 111.871 0.083 0.002 0.000 0.174 C5 C4 #8 H5 22 22 5 0 118.426 0.551 0.012 0.002 0.108 H5 C4 #8 C5 5 22 22 0 118.426 0.551 0.002 0.000 0.181 CL1 C5 #9 CL2 12 22 12 0 111.489 -3.499 0.009 -0.038 0.500 CL2 C5 #9 CL1 12 22 12 0 111.489 -3.499 0.017 -0.073 0.500 CL1 C5 #9 C1 12 22 22 0 120.317 2.346 0.009 0.026 0.500 C1 C5 #9 CL1 22 22 12 0 120.317 2.346 0.026 0.045 0.300 CL1 C5 #9 C4 12 22 22 0 119.751 1.780 0.009 0.019 0.500 C4 C5 #9 CL1 22 22 12 0 119.751 1.780 0.012 0.016 0.300 CL2 C5 #9 C1 12 22 22 0 119.785 1.814 0.017 0.038 0.500 C1 C5 #9 CL2 22 22 12 0 119.785 1.814 0.026 0.035 0.300 CL2 C5 #9 C4 12 22 22 0 116.659 -1.312 0.017 -0.027 0.500 C4 C5 #9 CL2 22 22 12 0 116.659 -1.312 0.012 -0.011 0.300 C1 C6 #10 H6 22 1 5 0 110.422 0.042 0.025 0.001 0.267 H6 C6 #10 C1 5 1 22 0 110.422 0.042 0.003 0.000 0.055 C1 C6 #10 H7 22 1 5 0 112.884 2.504 0.025 0.042 0.267 H7 C6 #10 C1 5 1 22 0 112.884 2.504 0.001 0.000 0.055 C1 C6 #10 H8 22 1 5 0 110.024 -0.356 0.025 -0.006 0.267 H8 C6 #10 C1 5 1 22 0 110.024 -0.356 0.002 0.000 0.055 H6 C6 #10 H7 5 1 5 0 106.836 -2.000 0.003 -0.001 0.115 H7 C6 #10 H6 5 1 5 0 106.836 -2.000 0.001 -0.001 0.115 H6 C6 #10 H8 5 1 5 0 108.205 -0.631 0.003 0.000 0.115 H8 C6 #10 H6 5 1 5 0 108.205 -0.631 0.002 0.000 0.115 H7 C6 #10 H8 5 1 5 0 108.309 -0.527 0.001 0.000 0.115 H8 C6 #10 H7 5 1 5 0 108.309 -0.527 0.002 0.000 0.115 P1 C7 #11 C8 25 37 37 0 119.296 -2.304 0.007 -0.019 0.500 C8 C7 #11 P1 37 37 25 0 119.296 -2.304 0.028 -0.049 0.300 P1 C7 #11 C12 25 37 37 0 122.209 0.609 0.007 0.005 0.500 C12 C7 #11 P1 37 37 25 0 122.209 0.609 0.026 0.012 0.300 C8 C7 #11 C12 37 37 37 0 118.495 -1.482 0.028 0.043 -0.411 C12 C7 #11 C8 37 37 37 0 118.495 -1.482 0.026 0.040 -0.411 C7 C8 #12 C9 37 37 37 0 120.901 0.924 0.028 -0.027 -0.411 C9 C8 #12 C7 37 37 37 0 120.901 0.924 0.021 -0.020 -0.411 C7 C8 #12 H9 37 37 5 0 119.669 -0.902 0.028 -0.016 0.250 H9 C8 #12 C7 5 37 37 0 119.669 -0.902 0.006 -0.004 0.279 C9 C8 #12 H9 37 37 5 0 119.430 -1.141 0.021 -0.015 0.250 H9 C8 #12 C9 5 37 37 0 119.430 -1.141 0.006 -0.005 0.279 C8 C9 #13 C10 37 37 37 0 119.934 -0.043 0.021 0.001 -0.411 C10 C9 #13 C8 37 37 37 0 119.934 -0.043 0.018 0.001 -0.411 C8 C9 #13 H10 37 37 5 0 119.934 -0.637 0.021 -0.009 0.250 H10 C9 #13 C8 5 37 37 0 119.934 -0.637 0.003 -0.001 0.279 C10 C9 #13 H10 37 37 5 0 120.133 -0.438 0.018 -0.005 0.250 H10 C9 #13 C10 5 37 37 0 120.133 -0.438 0.003 -0.001 0.279 C9 C10 #14 C11 37 37 37 0 119.870 -0.107 0.018 0.002 -0.411 C11 C10 #14 C9 37 37 37 0 119.870 -0.107 0.019 0.002 -0.411 C9 C10 #14 H11 37 37 5 0 120.026 -0.545 0.018 -0.006 0.250 H11 C10 #14 C9 5 37 37 0 120.026 -0.545 0.003 -0.001 0.279 C11 C10 #14 H11 37 37 5 0 120.104 -0.467 0.019 -0.006 0.250 H11 C10 #14 C11 5 37 37 0 120.104 -0.467 0.003 -0.001 0.279 C10 C11 #15 C12 37 37 37 0 120.111 0.134 0.019 -0.003 -0.411 C12 C11 #15 C10 37 37 37 0 120.111 0.134 0.023 -0.003 -0.411 C10 C11 #15 H12 37 37 5 0 119.871 -0.700 0.019 -0.008 0.250 H12 C11 #15 C10 5 37 37 0 119.871 -0.700 0.003 -0.002 0.279 C12 C11 #15 H12 37 37 5 0 120.018 -0.553 0.023 -0.008 0.250 H12 C11 #15 C12 5 37 37 0 120.018 -0.553 0.003 -0.001 0.279 C7 C12 #16 C11 37 37 37 0 120.689 0.712 0.026 -0.019 -0.411 C11 C12 #16 C7 37 37 37 0 120.689 0.712 0.023 -0.017 -0.411 C7 C12 #16 H13 37 37 5 0 120.732 0.161 0.026 0.003 0.250 H13 C12 #16 C7 5 37 37 0 120.732 0.161 0.002 0.000 0.279 C11 C12 #16 H13 37 37 5 0 118.579 -1.992 0.023 -0.028 0.250 H13 C12 #16 C11 5 37 37 0 118.579 -1.992 0.002 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1795 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 C7 C8 C12 #16 25 37 37 37 0.000 0.000 0.035 P1 C7 C12 C8 #12 25 37 37 37 0.000 0.000 0.035 C8 C7 C12 P1 #6 37 37 37 25 0.000 0.000 0.035 C7 C8 C9 H9 #25 37 37 37 5 0.000 0.000 0.015 C7 C8 H9 C9 #13 37 37 5 37 0.000 0.000 0.015 C9 C8 H9 C7 #11 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H10 #26 37 37 37 5 0.000 0.000 0.015 C8 C9 H10 C10 #14 37 37 5 37 0.000 0.000 0.015 C10 C9 H10 C8 #12 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 H11 #27 37 37 37 5 0.000 0.000 0.015 C9 C10 H11 C11 #15 37 37 5 37 0.000 0.000 0.015 C11 C10 H11 C9 #13 37 37 5 37 0.000 0.000 0.015 C10 C11 C12 H12 #28 37 37 37 5 0.000 0.000 0.015 C10 C11 H12 C12 #16 37 37 5 37 0.000 0.000 0.015 C12 C11 H12 C10 #14 37 37 5 37 0.000 0.000 0.015 C7 C12 C11 H13 #29 37 37 37 5 0.000 0.000 0.015 C7 C12 H13 C11 #15 37 37 5 37 0.000 0.000 0.015 C11 C12 H13 C7 #11 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C5 #9 C1 #4 C2 12 22 22 1 0 9.733 0.221 0.000 0.000 0.236 CL1 C5 #9 C1 #4 C4 12 22 22 22 0 109.065 0.217 0.000 0.000 0.236 CL1 C5 #9 C1 #4 C6 12 22 22 1 0 -144.538 0.151 0.000 0.000 0.236 CL1 C5 #9 C4 #8 C1 12 22 22 22 0 -109.987 0.220 0.000 0.000 0.236 CL1 C5 #9 C4 #8 C3 12 22 22 1 0 -9.444 0.222 0.000 0.000 0.236 CL1 C5 #9 C4 #8 H5 12 22 22 5 0 141.491 0.169 0.000 0.000 0.236 CL2 C5 #9 C1 #4 C2 12 22 22 1 0 155.184 0.086 0.000 0.000 0.236 CL2 C5 #9 C1 #4 C4 12 22 22 22 0 -105.484 0.204 0.000 0.000 0.236 CL2 C5 #9 C1 #4 C6 12 22 22 1 0 0.913 0.236 0.000 0.000 0.236 CL2 C5 #9 C4 #8 C1 12 22 22 22 0 110.630 0.222 0.000 0.000 0.236 CL2 C5 #9 C4 #8 C3 12 22 22 1 0 -148.827 0.125 0.000 0.000 0.236 CL2 C5 #9 C4 #8 H5 12 22 22 5 0 2.108 0.235 0.000 0.000 0.236 O1 P1 #6 C2 #5 C1 32 25 1 22 0 85.043 0.112 0.000 0.000 0.300 O1 P1 #6 C2 #5 H1 32 25 1 5 0 -154.077 0.059 0.000 -0.130 0.214 O1 P1 #6 C2 #5 H2 32 25 1 5 0 -35.188 0.035 0.000 -0.130 0.214 O1 P1 #6 C3 #7 C4 32 25 1 22 0 -86.580 0.123 0.000 0.000 0.300 O1 P1 #6 C3 #7 H3 32 25 1 5 0 32.431 0.056 0.000 -0.130 0.214 O1 P1 #6 C3 #7 H4 32 25 1 5 0 152.277 0.066 0.000 -0.130 0.214 O1 P1 #6 C7 #11 C8 32 25 37 37 0 0.446 0.000 0.000 0.000 0.000 O1 P1 #6 C7 #11 C12 32 25 37 37 0 -179.571 0.000 0.000 0.000 0.000 C1 C2 #5 P1 #6 C3 22 1 25 1 5 -28.357 0.136 0.000 0.000 0.251 C1 C2 #5 P1 #6 C7 22 1 25 37 0 -144.684 0.191 0.000 0.000 0.300 C1 C4 #8 C3 #7 P1 22 22 1 25 5 -17.338 0.191 0.000 0.000 0.236 C1 C4 #8 C3 #7 H3 22 22 1 5 0 -135.272 0.200 0.000 0.000 0.236 C1 C4 #8 C3 #7 H4 22 22 1 5 0 103.838 0.196 0.000 0.000 0.236 C1 C5 #9 C4 #8 C3 22 22 22 1 0 100.544 0.180 0.000 0.000 0.236 C1 C5 #9 C4 #8 H5 22 22 22 5 0 -108.521 0.215 0.000 0.000 0.236 C2 C1 #4 C4 #8 C3 1 22 22 1 5 -3.023 0.235 0.000 0.000 0.236 C2 C1 #4 C4 #8 C5 1 22 22 22 0 113.660 0.230 0.000 0.000 0.236 C2 C1 #4 C4 #8 H5 1 22 22 5 0 -138.021 0.187 0.000 0.000 0.236 C2 C1 #4 C5 #9 C4 1 22 22 22 0 -99.331 0.173 0.000 0.000 0.236 C2 C1 #4 C6 #10 H6 1 22 1 5 0 46.236 0.029 0.000 0.000 0.236 C2 C1 #4 C6 #10 H7 1 22 1 5 0 165.749 0.031 0.000 0.000 0.236 C2 C1 #4 C6 #10 H8 1 22 1 5 0 -73.138 0.027 0.000 0.000 0.236 C2 P1 #6 C3 #7 C4 1 25 1 22 5 26.778 0.147 0.000 0.000 0.251 C2 P1 #6 C3 #7 H3 1 25 1 5 0 145.789 0.191 0.000 0.152 0.235 C2 P1 #6 C3 #7 H4 1 25 1 5 0 -94.364 0.295 0.000 0.152 0.235 C2 P1 #6 C7 #11 C8 1 25 37 37 0 -126.038 0.000 0.000 0.000 0.000 C2 P1 #6 C7 #11 C12 1 25 37 37 0 53.945 0.000 0.000 0.000 0.000 P1 C2 #5 C1 #4 C4 25 1 22 22 5 21.724 0.168 0.000 0.000 0.236 P1 C2 #5 C1 #4 C5 25 1 22 22 0 88.552 0.109 0.000 0.000 0.236 P1 C2 #5 C1 #4 C6 25 1 22 1 0 -115.556 0.233 0.000 0.000 0.236 P1 C3 #7 C4 #8 C5 25 1 22 22 0 -86.763 0.098 0.000 0.000 0.236 P1 C3 #7 C4 #8 H5 25 1 22 5 0 120.647 0.236 0.000 0.000 0.236 P1 C7 #11 C8 #12 C9 25 37 37 37 0 179.980 0.000 0.000 7.000 0.000 P1 C7 #11 C8 #12 H9 25 37 37 5 0 -0.025 0.000 0.000 7.000 0.000 P1 C7 #11 C12 #16 C11 25 37 37 37 0 -179.977 0.000 0.000 7.000 0.000 P1 C7 #11 C12 #16 H13 25 37 37 5 0 0.027 0.000 0.000 7.000 0.000 C3 P1 #6 C2 #5 H1 1 25 1 5 0 92.523 0.285 0.000 0.152 0.235 C3 P1 #6 C2 #5 H2 1 25 1 5 0 -148.588 0.167 0.000 0.152 0.235 C3 P1 #6 C7 #11 C8 1 25 37 37 0 127.132 0.000 0.000 0.000 0.000 C3 P1 #6 C7 #11 C12 1 25 37 37 0 -52.885 0.000 0.000 0.000 0.000 C3 C4 #8 C1 #4 C5 1 22 22 22 0 -116.683 0.234 0.000 0.000 0.236 C3 C4 #8 C1 #4 C6 1 22 22 1 0 132.387 0.212 0.000 0.000 0.236 C4 C1 #4 C2 #5 H1 22 22 1 5 0 -98.960 0.171 0.000 0.000 0.236 C4 C1 #4 C2 #5 H2 22 22 1 5 0 139.859 0.178 0.000 0.000 0.236 C4 C1 #4 C6 #10 H6 22 22 1 5 0 -88.532 0.109 0.000 0.000 0.236 C4 C1 #4 C6 #10 H7 22 22 1 5 0 30.981 0.112 0.000 0.000 0.236 C4 C1 #4 C6 #10 H8 22 22 1 5 0 152.095 0.105 0.000 0.000 0.236 C4 C3 #7 P1 #6 C7 22 1 25 37 0 142.992 0.204 0.000 0.000 0.300 C4 C5 #9 C1 #4 C6 22 22 22 1 0 106.398 0.207 0.000 0.000 0.236 C5 C1 #4 C2 #5 H1 22 22 1 5 0 -32.133 0.105 0.000 0.000 0.236 C5 C1 #4 C2 #5 H2 22 22 1 5 0 -153.314 0.098 0.000 0.000 0.236 C5 C1 #4 C4 #8 H5 22 22 22 5 0 108.320 0.215 0.000 0.000 0.236 C5 C1 #4 C6 #10 H6 22 22 1 5 0 -157.813 0.071 0.000 0.000 0.236 C5 C1 #4 C6 #10 H7 22 22 1 5 0 -38.300 0.068 0.000 0.000 0.236 C5 C1 #4 C6 #10 H8 22 22 1 5 0 82.813 0.075 0.000 0.000 0.236 C5 C4 #8 C1 #4 C6 22 22 22 1 0 -110.930 0.223 0.000 0.000 0.236 C5 C4 #8 C3 #7 H3 22 22 1 5 0 155.302 0.086 0.000 0.000 0.236 C5 C4 #8 C3 #7 H4 22 22 1 5 0 34.413 0.091 0.000 0.000 0.236 C6 C1 #4 C2 #5 H1 1 22 1 5 0 123.760 0.234 0.000 0.000 0.236 C6 C1 #4 C2 #5 H2 1 22 1 5 0 2.579 0.235 0.000 0.000 0.236 C6 C1 #4 C4 #8 H5 1 22 22 5 0 -2.610 0.235 0.000 0.000 0.236 C7 P1 #6 C2 #5 H1 37 25 1 5 0 -23.804 0.198 0.000 0.000 0.300 C7 P1 #6 C2 #5 H2 37 25 1 5 0 95.085 0.189 0.000 0.000 0.300 C7 P1 #6 C3 #7 H3 37 25 1 5 0 -97.997 0.211 0.000 0.000 0.300 C7 P1 #6 C3 #7 H4 37 25 1 5 0 21.849 0.212 0.000 0.000 0.300 C7 C8 #12 C9 #13 C10 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H10 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C7 C12 #16 C11 #15 C10 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000 C7 C12 #16 C11 #15 H12 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C8 C7 #11 C12 #16 C11 37 37 37 37 0 0.006 0.000 0.000 7.000 0.000 C8 C7 #11 C12 #16 H13 37 37 37 5 0 -179.990 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 C11 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 H11 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C9 C8 #12 C7 #11 C12 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C9 C10 #14 C11 #15 C12 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C9 C10 #14 C11 #15 H12 37 37 37 5 0 179.993 0.000 0.000 7.000 0.000 C10 C9 #13 C8 #12 H9 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C10 C11 #15 C12 #16 H13 37 37 37 5 0 179.991 0.000 0.000 7.000 0.000 C11 C10 #14 C9 #13 H10 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C12 C7 #11 C8 #12 H9 37 37 37 5 0 179.992 0.000 0.000 7.000 0.000 C12 C11 #15 C10 #14 H11 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 H3 C3 #7 C4 #8 H5 5 1 22 5 0 2.713 0.235 0.000 0.000 0.236 H4 C3 #7 C4 #8 H5 5 1 22 5 0 -118.177 0.235 0.000 0.000 0.236 H9 C8 #12 C9 #13 H10 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 H10 C9 #13 C10 #14 H11 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 H11 C10 #14 C11 #15 H12 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 H12 C11 #15 C12 #16 H13 5 37 37 5 0 -0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 11.4583 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 41.490 18.696 49.385 -30.689 22.166 0.628 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #4 O1 #3 3.317 0.049 0.393 -0.344 9.837 3.823 0.068 C2 #5 CL1 #1 3.208 0.831 2.001 -1.170 -1.651 4.017 0.136 C2 #5 CL2 #2 4.221 -0.125 0.072 -0.197 -1.259 4.017 0.136 P1 #6 CL1 #1 3.936 -0.258 0.253 -0.511 -15.887 3.930 0.258 C3 #7 CL1 #1 3.241 0.694 1.789 -1.095 -1.634 4.017 0.136 C3 #7 CL2 #2 4.157 -0.130 0.087 -0.217 -1.278 4.017 0.136 C4 #8 O1 #3 3.329 0.041 0.377 -0.336 10.062 3.823 0.068 C5 #9 P1 #6 3.486 -0.036 0.476 -0.512 26.860 3.869 0.130 C6 #10 CL1 #1 4.160 -0.130 0.087 -0.216 -1.277 4.017 0.136 C6 #10 CL2 #2 3.179 0.970 2.211 -1.241 -1.666 4.017 0.136 C6 #10 O1 #3 3.851 -0.068 0.057 -0.125 -5.661 3.795 0.069 C6 #10 P1 #6 3.694 -0.123 0.216 -0.339 5.302 3.842 0.131 C6 #10 C3 #7 3.763 -0.062 0.120 -0.182 0.589 3.938 0.068 C7 #11 CL1 #1 4.465 -0.115 0.052 -0.167 2.324 4.142 0.136 C7 #11 C1 #4 4.094 -0.067 0.067 -0.134 1.587 4.095 0.067 C7 #11 C4 #8 4.073 -0.067 0.072 -0.139 1.637 4.095 0.067 C7 #11 C5 #9 4.667 -0.045 0.012 -0.057 -4.449 4.095 0.067 C8 #12 O1 #3 3.124 0.473 1.067 -0.594 8.238 3.955 0.064 C8 #12 C2 #5 4.056 -0.067 0.071 -0.137 -0.864 4.075 0.067 C8 #12 C3 #7 4.065 -0.067 0.069 -0.135 -0.863 4.075 0.067 C9 #13 O1 #3 4.517 -0.042 0.011 -0.054 7.634 3.955 0.064 C9 #13 P1 #6 4.044 -0.123 0.106 -0.230 -7.655 3.995 0.125 C10 #14 P1 #6 4.571 -0.081 0.021 -0.103 -9.043 3.995 0.125 C10 #14 C7 #11 2.810 3.754 5.543 -1.789 1.816 4.193 0.068 C11 #15 P1 #6 4.069 -0.123 0.098 -0.221 -7.609 3.995 0.125 C11 #15 C8 #12 2.782 4.136 6.042 -1.906 1.979 4.193 0.068 C12 #16 CL1 #1 3.976 -0.127 0.230 -0.357 2.812 4.142 0.136 C12 #16 O1 #3 4.069 -0.062 0.045 -0.107 6.348 3.955 0.064 C12 #16 C1 #4 4.513 -0.052 0.019 -0.071 2.074 4.095 0.067 C12 #16 C2 #5 3.458 0.109 0.497 -0.387 -1.012 4.075 0.067 C12 #16 C3 #7 3.451 0.116 0.508 -0.392 -1.014 4.075 0.067 C12 #16 C4 #8 4.478 -0.054 0.021 -0.074 2.145 4.095 0.067 C12 #16 C5 #9 4.704 -0.043 0.011 -0.054 -4.763 4.095 0.067 C12 #16 C9 #13 2.787 4.070 5.955 -1.885 1.975 4.193 0.068 H1 #17 CL1 #1 2.748 0.970 1.706 -0.736 0.000 3.713 0.053 H1 #17 O1 #3 3.615 -0.030 0.014 -0.043 0.000 3.368 0.034 H1 #17 C3 #7 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028 H1 #17 C4 #8 3.120 0.030 0.178 -0.148 0.000 3.633 0.027 H1 #17 C5 #9 2.803 0.290 0.585 -0.295 0.000 3.633 0.027 H1 #17 C6 #10 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028 H1 #17 C7 #11 2.979 0.198 0.433 -0.235 0.000 3.793 0.025 H1 #17 C12 #16 3.041 0.141 0.347 -0.206 0.000 3.793 0.025 H2 #18 CL1 #1 4.198 -0.036 0.011 -0.047 0.000 3.713 0.053 H2 #18 O1 #3 2.808 0.090 0.314 -0.225 0.000 3.368 0.034 H2 #18 C3 #7 3.632 -0.028 0.025 -0.053 0.000 3.599 0.028 H2 #18 C4 #8 3.392 -0.021 0.065 -0.086 0.000 3.633 0.027 H2 #18 C5 #9 3.537 -0.027 0.039 -0.065 0.000 3.633 0.027 H2 #18 C6 #10 2.576 0.774 1.261 -0.487 0.000 3.599 0.028 H2 #18 C7 #11 3.468 -0.013 0.076 -0.088 0.000 3.793 0.025 H3 #19 O1 #3 2.796 0.099 0.330 -0.231 0.000 3.368 0.034 H3 #19 C1 #4 3.363 -0.018 0.072 -0.091 0.000 3.633 0.027 H3 #19 C2 #5 3.620 -0.028 0.026 -0.054 0.000 3.599 0.028 H3 #19 C5 #9 3.528 -0.027 0.040 -0.066 0.000 3.633 0.027 H3 #19 C7 #11 3.495 -0.015 0.069 -0.084 0.000 3.793 0.025 H4 #20 CL1 #1 2.828 0.666 1.279 -0.614 0.000 3.713 0.053 H4 #20 O1 #3 3.611 -0.030 0.014 -0.044 0.000 3.368 0.034 H4 #20 C1 #4 3.166 0.016 0.150 -0.134 0.000 3.633 0.027 H4 #20 C2 #5 3.237 -0.007 0.105 -0.112 0.000 3.599 0.028 H4 #20 C5 #9 2.843 0.233 0.502 -0.269 0.000 3.633 0.027 H4 #20 C7 #11 2.978 0.199 0.435 -0.236 0.000 3.793 0.025 H4 #20 C12 #16 3.035 0.146 0.354 -0.209 0.000 3.793 0.025 H5 #21 CL1 #1 3.731 -0.052 0.049 -0.102 -1.497 3.713 0.053 H5 #21 CL2 #2 2.888 0.491 1.026 -0.536 -1.927 3.713 0.053 H5 #21 O1 #3 3.704 -0.027 0.010 -0.037 -6.193 3.368 0.034 H5 #21 C2 #5 3.423 -0.025 0.053 -0.078 0.681 3.599 0.028 H5 #21 P1 #6 3.376 -0.060 0.079 -0.139 6.099 3.449 0.061 H5 #21 C6 #10 2.769 0.308 0.615 -0.307 0.839 3.599 0.028 H5 #21 H3 #19 2.302 0.212 0.437 -0.225 0.000 2.970 0.022 H5 #21 H4 #20 2.891 -0.021 0.030 -0.051 0.000 2.970 0.022 H6 #22 O1 #3 3.304 -0.034 0.044 -0.078 0.000 3.368 0.034 H6 #22 C2 #5 2.699 0.438 0.800 -0.362 0.000 3.599 0.028 H6 #22 P1 #6 3.561 -0.058 0.040 -0.098 0.000 3.449 0.061 H6 #22 C4 #8 3.090 0.042 0.200 -0.157 0.000 3.633 0.027 H6 #22 C5 #9 3.518 -0.026 0.041 -0.068 0.000 3.633 0.027 H6 #22 H2 #18 2.419 0.093 0.256 -0.164 0.000 2.970 0.022 H7 #23 CL2 #2 2.822 0.683 1.305 -0.621 0.000 3.713 0.053 H7 #23 C2 #5 3.487 -0.027 0.042 -0.069 0.000 3.599 0.028 H7 #23 C4 #8 2.736 0.406 0.750 -0.345 0.000 3.633 0.027 H7 #23 C5 #9 2.829 0.253 0.531 -0.278 0.000 3.633 0.027 H7 #23 H5 #21 2.513 0.038 0.166 -0.128 0.000 2.970 0.022 H8 #24 CL2 #2 3.417 -0.032 0.149 -0.181 0.000 3.713 0.053 H8 #24 C2 #5 2.898 0.149 0.378 -0.229 0.000 3.599 0.028 H8 #24 C4 #8 3.467 -0.025 0.050 -0.074 0.000 3.633 0.027 H8 #24 C5 #9 3.084 0.045 0.204 -0.159 0.000 3.633 0.027 H8 #24 H2 #18 2.733 -0.013 0.061 -0.074 0.000 2.970 0.022 H9 #25 O1 #3 2.683 0.220 0.521 -0.301 -12.757 3.368 0.034 H9 #25 P1 #6 2.865 0.172 0.577 -0.405 10.754 3.449 0.061 H9 #25 C10 #14 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H9 #25 C11 #15 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H9 #25 C12 #16 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H10 #26 C7 #11 3.415 -0.006 0.091 -0.097 -1.498 3.793 0.025 H10 #26 C11 #15 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H10 #26 C12 #16 3.874 -0.024 0.019 -0.043 -1.904 3.793 0.025 H10 #26 H9 #25 2.473 0.058 0.199 -0.142 2.221 2.970 0.022 H11 #27 C7 #11 3.897 -0.024 0.017 -0.041 -1.754 3.793 0.025 H11 #27 C8 #12 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H11 #27 C12 #16 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H11 #27 H10 #26 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H12 #28 C7 #11 3.414 -0.006 0.091 -0.098 -1.499 3.793 0.025 H12 #28 C8 #12 3.870 -0.024 0.019 -0.043 -1.906 3.793 0.025 H12 #28 C9 #13 3.395 -0.004 0.098 -0.101 -1.626 3.793 0.025 H12 #28 H11 #27 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H13 #29 CL1 #1 2.974 0.305 0.749 -0.443 -3.744 3.713 0.053 H13 #29 C2 #5 3.221 -0.004 0.112 -0.116 1.447 3.599 0.028 H13 #29 P1 #6 2.947 0.080 0.416 -0.337 10.457 3.449 0.061 H13 #29 C3 #7 3.206 -0.001 0.118 -0.119 1.453 3.599 0.028 H13 #29 C8 #12 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #29 C9 #13 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H13 #29 C10 #14 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H13 #29 H1 #17 2.630 0.002 0.098 -0.095 0.000 2.970 0.022 H13 #29 H4 #20 2.620 0.004 0.102 -0.098 0.000 2.970 0.022 H13 #29 H12 #28 2.460 0.065 0.212 -0.147 2.232 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 8-FLUORO-4-ISOPROPYLAMINO(1,2,4)TRIAZOLO(4,3-A)QUINOXALINE 981051421 New Structure Name/Conformational Index: VEWZOM RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 18 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 18 SUBRING 2 has 4 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C5A N1 #2 N5B N2 #3 N5B C2 #4 C5A C3 #5 CNN+ N3 #6 NCN+ C4 #7 CR C5 #8 CR C6 #9 CR N4 #10 NCN+ C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB F1 #15 F C11 #16 CB C12 #17 CB N5 #18 NPYL H1 #19 HC H2 #20 HNN+ H3 #21 HC H4 #22 HC H5 #23 HC H6 #24 HC H7 #25 HC H8 #26 HC H9 #27 HC H10 #28 HNN+ H11 #29 HC H12 #30 HC H13 #31 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 63 N1 #2 66 N2 #3 66 C2 #4 63 C3 #5 57 N3 #6 55 C4 #7 1 C5 #8 1 C6 #9 1 N4 #10 55 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 F1 #15 11 C11 #16 37 C12 #17 37 N5 #18 39 H1 #19 5 H2 #20 36 H3 #21 5 H4 #22 5 H5 #23 5 H6 #24 5 H7 #25 5 H8 #26 5 H9 #27 5 H10 #28 36 H11 #29 5 H12 #30 5 H13 #31 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 N3 #6 0.500 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 N4 #10 0.500 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 F1 #15 0.000 C11 #16 0.000 C12 #17 0.000 N5 #18 0.000 H1 #19 0.000 H2 #20 0.000 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.000 H11 #29 0.000 H12 #30 0.000 H13 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.037 N1 #2 -0.338 N2 #3 -0.338 C2 #4 0.112 C3 #5 0.784 N3 #6 -0.794 C4 #7 0.489 C5 #8 0.000 C6 #9 0.000 N4 #10 -0.653 C7 #11 0.349 C8 #12 -0.150 C9 #13 -0.150 C10 #14 0.190 F1 #15 -0.190 C11 #16 -0.150 C12 #17 -0.023 N5 #18 0.326 H1 #19 0.150 H2 #20 0.450 H3 #21 0.000 H4 #22 0.000 H5 #23 0.000 H6 #24 0.000 H7 #25 0.000 H8 #26 0.000 H9 #27 0.000 H10 #28 0.450 H11 #29 0.150 H12 #30 0.150 H13 #31 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -10.38716 Bond Stretching 2.45738 Angle Bending 6.91133 Out-of-Plane Bending 0.00015 Stretch-Bend 0.32932 Bond Torsion Rotatable Bonds -3.74465 Ring Bonds 0.96571 Total Torsion -2.77894 Nonbonded vdW Repulsion 58.05557 vdW Attraction -31.12930 Net vdW 26.92627 Electrostatic -44.23267 RMS gradient = 3.34E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #2 63 66 0 1.319 1.313 0.006 0.020 8.326 C1 #1 N5 #18 63 39 0 1.364 1.364 0.000 0.000 6.301 C1 #1 H1 #19 63 5 0 1.082 1.080 0.002 0.001 5.531 N1 #2 N2 #3 66 66 0 1.378 1.368 0.010 0.027 3.874 N2 #3 C2 #4 66 63 0 1.309 1.313 -0.004 0.008 8.326 C2 #4 C3 #5 63 57 1 1.437 1.426 0.011 0.049 5.400 C2 #4 N5 #18 63 39 0 1.362 1.364 -0.002 0.002 6.301 C3 #5 N3 #6 57 55 0 1.323 1.319 0.004 0.009 7.227 C3 #5 N4 #10 57 55 0 1.332 1.319 0.013 0.088 7.227 N3 #6 C4 #7 55 1 0 1.469 1.454 0.015 0.075 4.646 N3 #6 H2 #20 55 36 0 1.024 1.014 0.010 0.050 6.744 C4 #7 C5 #8 1 1 0 1.521 1.508 0.013 0.049 4.258 C4 #7 C6 #9 1 1 0 1.522 1.508 0.014 0.058 4.258 C4 #7 H3 #21 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #8 H4 #22 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #8 H5 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #8 H6 #24 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #9 H7 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #9 H8 #26 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #9 H9 #27 1 5 0 1.095 1.093 0.002 0.002 4.766 N4 #10 C7 #11 55 37 0 1.377 1.352 0.025 0.283 6.615 N4 #10 H10 #28 55 36 0 1.011 1.014 -0.003 0.005 6.744 C7 #11 C8 #12 37 37 0 1.399 1.374 0.025 0.231 5.573 C7 #11 C12 #17 37 37 0 1.418 1.374 0.044 0.717 5.573 C8 #12 C9 #13 37 37 0 1.399 1.374 0.025 0.230 5.573 C8 #12 H11 #29 37 5 0 1.087 1.084 0.003 0.005 5.306 C9 #13 C10 #14 37 37 0 1.392 1.374 0.018 0.121 5.573 C9 #13 H12 #30 37 5 0 1.088 1.084 0.004 0.006 5.306 C10 #14 F1 #15 37 11 0 1.337 1.342 -0.005 0.011 6.511 C10 #14 C11 #16 37 37 0 1.390 1.374 0.016 0.103 5.573 C11 #16 C12 #17 37 37 0 1.398 1.374 0.024 0.215 5.573 C11 #16 H13 #31 37 5 0 1.087 1.084 0.003 0.003 5.306 C12 #17 N5 #18 37 39 0 1.389 1.375 0.014 0.079 5.978 TOTAL BOND STRAIN ENERGY = 2.4574 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 N5 66 63 39 0 109.372 110.865 -1.493 0.050 1.012 N1 C1 #1 H1 66 63 5 0 125.681 125.134 0.547 0.004 0.643 N5 C1 #1 H1 39 63 5 0 124.946 121.127 3.819 0.192 0.617 C1 N1 #2 N2 63 66 66 0 108.305 106.735 1.570 0.075 1.406 N1 N2 #3 C2 66 66 63 0 106.314 106.735 -0.421 0.005 1.406 N2 C2 #4 C3 66 63 57 1 127.859 123.246 4.613 0.427 0.945 N2 C2 #4 N5 66 63 39 0 111.185 110.865 0.320 0.002 1.012 C3 C2 #4 N5 57 63 39 1 120.955 123.222 -2.267 0.107 0.931 C2 C3 #5 N3 63 57 55 1 116.068 118.800 -2.732 0.169 1.016 C2 C3 #5 N4 63 57 55 1 117.879 118.800 -0.921 0.019 1.016 N3 C3 #5 N4 55 57 55 0 126.053 126.476 -0.423 0.003 0.855 C3 N3 #6 C4 57 55 1 0 127.478 120.606 6.872 0.740 0.751 C3 N3 #6 H2 57 55 36 0 113.910 119.499 -5.589 0.472 0.663 C4 N3 #6 H2 1 55 36 0 118.611 126.448 -7.837 0.436 0.307 N3 C4 #7 C5 55 1 1 0 108.504 107.604 0.900 0.020 1.150 N3 C4 #7 C6 55 1 1 0 108.322 107.604 0.718 0.013 1.150 N3 C4 #7 H3 55 1 5 0 109.118 108.507 0.611 0.007 0.861 C5 C4 #7 C6 1 1 1 0 111.603 109.608 1.995 0.073 0.851 C5 C4 #7 H3 1 1 5 0 110.203 110.549 -0.346 0.002 0.636 C6 C4 #7 H3 1 1 5 0 109.038 110.549 -1.511 0.032 0.636 C4 C5 #8 H4 1 1 5 0 111.205 110.549 0.656 0.006 0.636 C4 C5 #8 H5 1 1 5 0 110.952 110.549 0.403 0.002 0.636 C4 C5 #8 H6 1 1 5 0 110.752 110.549 0.203 0.001 0.636 H4 C5 #8 H5 5 1 5 0 108.308 108.836 -0.528 0.003 0.516 H4 C5 #8 H6 5 1 5 0 107.392 108.836 -1.444 0.024 0.516 H5 C5 #8 H6 5 1 5 0 108.093 108.836 -0.743 0.006 0.516 C4 C6 #9 H7 1 1 5 0 110.943 110.549 0.394 0.002 0.636 C4 C6 #9 H8 1 1 5 0 111.321 110.549 0.772 0.008 0.636 C4 C6 #9 H9 1 1 5 0 110.527 110.549 -0.022 0.000 0.636 H7 C6 #9 H8 5 1 5 0 108.265 108.836 -0.571 0.004 0.516 H7 C6 #9 H9 5 1 5 0 108.206 108.836 -0.630 0.005 0.516 H8 C6 #9 H9 5 1 5 0 107.446 108.836 -1.390 0.022 0.516 C3 N4 #10 C7 57 55 37 0 121.558 115.816 5.742 0.770 1.110 C3 N4 #10 H10 57 55 36 0 119.155 119.499 -0.344 0.002 0.663 C7 N4 #10 H10 37 55 36 0 119.287 120.405 -1.118 0.017 0.623 N4 C7 #11 C8 55 37 37 0 119.251 120.163 -0.912 0.018 1.002 N4 C7 #11 C12 55 37 37 0 122.003 120.163 1.840 0.073 1.002 C8 C7 #11 C12 37 37 37 0 118.746 119.977 -1.231 0.022 0.669 C7 C8 #12 C9 37 37 37 0 120.223 119.977 0.246 0.001 0.669 C7 C8 #12 H11 37 37 5 0 121.249 120.571 0.678 0.006 0.563 C9 C8 #12 H11 37 37 5 0 118.529 120.571 -2.042 0.052 0.563 C8 C9 #13 C10 37 37 37 0 119.972 119.977 -0.005 0.000 0.669 C8 C9 #13 H12 37 37 5 0 120.826 120.571 0.255 0.001 0.563 C10 C9 #13 H12 37 37 5 0 119.202 120.571 -1.369 0.023 0.563 C9 C10 #14 F1 37 37 11 0 119.432 118.065 1.367 0.044 1.094 C9 C10 #14 C11 37 37 37 0 121.262 119.977 1.285 0.024 0.669 F1 C10 #14 C11 11 37 37 0 119.306 118.065 1.241 0.037 1.094 C10 C11 #16 C12 37 37 37 0 118.743 119.977 -1.234 0.023 0.669 C10 C11 #16 H13 37 37 5 0 118.250 120.571 -2.321 0.068 0.563 C12 C11 #16 H13 37 37 5 0 123.007 120.571 2.436 0.072 0.563 C7 C12 #17 C11 37 37 37 0 121.053 119.977 1.076 0.017 0.669 C7 C12 #17 N5 37 37 39 0 116.136 117.619 -1.483 0.051 1.038 C11 C12 #17 N5 37 37 39 0 122.811 117.619 5.192 0.591 1.038 C1 N5 #18 C2 63 39 63 0 104.824 109.599 -4.775 0.595 1.152 C1 N5 #18 C12 63 39 37 0 133.707 127.009 6.698 0.844 0.900 C2 N5 #18 C12 63 39 37 0 121.469 127.009 -5.540 0.629 0.900 TOTAL ANGLE STRAIN ENERGY = 6.9113 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 N5 66 63 39 0 109.372 -1.493 0.006 -0.011 0.525 N5 C1 #1 N1 39 63 66 0 109.372 -1.493 0.000 0.000 0.436 N1 C1 #1 H1 66 63 5 0 125.681 0.547 0.006 0.004 0.464 H1 C1 #1 N1 5 63 66 0 125.681 0.547 0.002 0.000 0.110 N5 C1 #1 H1 39 63 5 0 124.946 3.819 0.000 -0.001 0.654 H1 C1 #1 N5 5 63 39 0 124.946 3.819 0.002 0.000 0.009 C1 N1 #2 N2 63 66 66 0 108.305 1.570 0.006 0.005 0.234 N2 N1 #2 C1 66 66 63 0 108.305 1.570 0.010 0.003 0.077 N1 N2 #3 C2 66 66 63 0 106.314 -0.421 0.010 -0.001 0.077 C2 N2 #3 N1 63 66 66 0 106.314 -0.421 -0.004 0.001 0.234 N2 C2 #4 C3 66 63 57 1 127.859 4.613 -0.004 -0.013 0.300 C3 C2 #4 N2 57 63 66 1 127.859 4.613 0.011 0.040 0.300 N2 C2 #4 N5 66 63 39 0 111.185 0.320 -0.004 -0.002 0.525 N5 C2 #4 N2 39 63 66 0 111.185 0.320 -0.002 -0.001 0.436 C3 C2 #4 N5 57 63 39 2 120.955 -2.267 0.011 -0.019 0.300 N5 C2 #4 C3 39 63 57 2 120.955 -2.267 -0.002 0.004 0.300 C2 C3 #5 N3 63 57 55 2 116.068 -2.732 0.011 -0.023 0.300 N3 C3 #5 C2 55 57 63 2 116.068 -2.732 0.004 -0.009 0.300 C2 C3 #5 N4 63 57 55 2 117.879 -0.921 0.011 -0.008 0.300 N4 C3 #5 C2 55 57 63 2 117.879 -0.921 0.013 -0.009 0.300 N3 C3 #5 N4 55 57 55 0 126.053 -0.423 0.004 -0.001 0.125 N4 C3 #5 N3 55 57 55 0 126.053 -0.423 0.013 -0.002 0.125 C3 N3 #6 C4 57 55 1 0 127.478 6.872 0.004 0.015 0.211 C4 N3 #6 C3 1 55 57 0 127.478 6.872 0.015 0.043 0.166 C3 N3 #6 H2 57 55 36 0 113.910 -5.589 0.004 -0.005 0.080 H2 N3 #6 C3 36 55 57 0 113.910 -5.589 0.010 -0.013 0.093 C4 N3 #6 H2 1 55 36 0 118.611 -7.837 0.015 -0.056 0.189 H2 N3 #6 C4 36 55 1 0 118.611 -7.837 0.010 -0.007 0.033 N3 C4 #7 C5 55 1 1 0 108.504 0.900 0.015 0.010 0.300 C5 C4 #7 N3 1 1 55 0 108.504 0.900 0.013 0.009 0.300 N3 C4 #7 C6 55 1 1 0 108.322 0.718 0.015 0.008 0.300 C6 C4 #7 N3 1 1 55 0 108.322 0.718 0.014 0.008 0.300 N3 C4 #7 H3 55 1 5 0 109.118 0.611 0.015 0.009 0.397 H3 C4 #7 N3 5 1 55 0 109.118 0.611 0.002 0.000 0.030 C5 C4 #7 C6 1 1 1 0 111.603 1.995 0.013 0.013 0.206 C6 C4 #7 C5 1 1 1 0 111.603 1.995 0.014 0.014 0.206 C5 C4 #7 H3 1 1 5 0 110.203 -0.346 0.013 -0.003 0.227 H3 C4 #7 C5 5 1 1 0 110.203 -0.346 0.002 0.000 0.070 C6 C4 #7 H3 1 1 5 0 109.038 -1.511 0.014 -0.012 0.227 H3 C4 #7 C6 5 1 1 0 109.038 -1.511 0.002 -0.001 0.070 C4 C5 #8 H4 1 1 5 0 111.205 0.656 0.013 0.005 0.227 H4 C5 #8 C4 5 1 1 0 111.205 0.656 0.002 0.000 0.070 C4 C5 #8 H5 1 1 5 0 110.952 0.403 0.013 0.003 0.227 H5 C5 #8 C4 5 1 1 0 110.952 0.403 0.002 0.000 0.070 C4 C5 #8 H6 1 1 5 0 110.752 0.203 0.013 0.001 0.227 H6 C5 #8 C4 5 1 1 0 110.752 0.203 0.002 0.000 0.070 H4 C5 #8 H5 5 1 5 0 108.308 -0.528 0.002 0.000 0.115 H5 C5 #8 H4 5 1 5 0 108.308 -0.528 0.002 0.000 0.115 H4 C5 #8 H6 5 1 5 0 107.392 -1.444 0.002 -0.001 0.115 H6 C5 #8 H4 5 1 5 0 107.392 -1.444 0.002 -0.001 0.115 H5 C5 #8 H6 5 1 5 0 108.093 -0.743 0.002 0.000 0.115 H6 C5 #8 H5 5 1 5 0 108.093 -0.743 0.002 0.000 0.115 C4 C6 #9 H7 1 1 5 0 110.943 0.394 0.014 0.003 0.227 H7 C6 #9 C4 5 1 1 0 110.943 0.394 0.002 0.000 0.070 C4 C6 #9 H8 1 1 5 0 111.321 0.772 0.014 0.006 0.227 H8 C6 #9 C4 5 1 1 0 111.321 0.772 0.003 0.000 0.070 C4 C6 #9 H9 1 1 5 0 110.527 -0.022 0.014 0.000 0.227 H9 C6 #9 C4 5 1 1 0 110.527 -0.022 0.002 0.000 0.070 H7 C6 #9 H8 5 1 5 0 108.265 -0.571 0.002 0.000 0.115 H8 C6 #9 H7 5 1 5 0 108.265 -0.571 0.003 0.000 0.115 H7 C6 #9 H9 5 1 5 0 108.206 -0.630 0.002 0.000 0.115 H9 C6 #9 H7 5 1 5 0 108.206 -0.630 0.002 0.000 0.115 H8 C6 #9 H9 5 1 5 0 107.446 -1.390 0.003 -0.001 0.115 H9 C6 #9 H8 5 1 5 0 107.446 -1.390 0.002 -0.001 0.115 C3 N4 #10 C7 57 55 37 0 121.558 5.742 0.013 0.057 0.300 C7 N4 #10 C3 37 55 57 0 121.558 5.742 0.025 0.108 0.300 C3 N4 #10 H10 57 55 36 0 119.155 -0.344 0.013 -0.001 0.080 H10 N4 #10 C3 36 55 57 0 119.155 -0.344 -0.003 0.000 0.093 C7 N4 #10 H10 37 55 36 0 119.287 -1.118 0.025 -0.021 0.300 H10 N4 #10 C7 36 55 37 0 119.287 -1.118 -0.003 0.001 0.100 N4 C7 #11 C8 55 37 37 0 119.251 -0.912 0.025 -0.017 0.300 C8 C7 #11 N4 37 37 55 0 119.251 -0.912 0.025 -0.017 0.300 N4 C7 #11 C12 55 37 37 0 122.003 1.840 0.025 0.035 0.300 C12 C7 #11 N4 37 37 55 0 122.003 1.840 0.044 0.061 0.300 C8 C7 #11 C12 37 37 37 0 118.746 -1.231 0.025 0.031 -0.411 C12 C7 #11 C8 37 37 37 0 118.746 -1.231 0.044 0.056 -0.411 C7 C8 #12 C9 37 37 37 0 120.223 0.246 0.025 -0.006 -0.411 C9 C8 #12 C7 37 37 37 0 120.223 0.246 0.025 -0.006 -0.411 C7 C8 #12 H11 37 37 5 0 121.249 0.678 0.025 0.010 0.250 H11 C8 #12 C7 5 37 37 0 121.249 0.678 0.003 0.002 0.279 C9 C8 #12 H11 37 37 5 0 118.529 -2.042 0.025 -0.031 0.250 H11 C8 #12 C9 5 37 37 0 118.529 -2.042 0.003 -0.005 0.279 C8 C9 #13 C10 37 37 37 0 119.972 -0.005 0.025 0.000 -0.411 C10 C9 #13 C8 37 37 37 0 119.972 -0.005 0.018 0.000 -0.411 C8 C9 #13 H12 37 37 5 0 120.826 0.255 0.025 0.004 0.250 H12 C9 #13 C8 5 37 37 0 120.826 0.255 0.004 0.001 0.279 C10 C9 #13 H12 37 37 5 0 119.202 -1.369 0.018 -0.015 0.250 H12 C9 #13 C10 5 37 37 0 119.202 -1.369 0.004 -0.004 0.279 C9 C10 #14 F1 37 37 11 0 119.432 1.367 0.018 0.018 0.300 F1 C10 #14 C9 11 37 37 0 119.432 1.367 -0.005 -0.005 0.300 C9 C10 #14 C11 37 37 37 0 121.262 1.285 0.018 -0.023 -0.411 C11 C10 #14 C9 37 37 37 0 121.262 1.285 0.016 -0.022 -0.411 F1 C10 #14 C11 11 37 37 0 119.306 1.241 -0.005 -0.004 0.300 C11 C10 #14 F1 37 37 11 0 119.306 1.241 0.016 0.015 0.300 C10 C11 #16 C12 37 37 37 0 118.743 -1.234 0.016 0.021 -0.411 C12 C11 #16 C10 37 37 37 0 118.743 -1.234 0.024 0.030 -0.411 C10 C11 #16 H13 37 37 5 0 118.250 -2.321 0.016 -0.024 0.250 H13 C11 #16 C10 5 37 37 0 118.250 -2.321 0.003 -0.004 0.279 C12 C11 #16 H13 37 37 5 0 123.007 2.436 0.024 0.036 0.250 H13 C11 #16 C12 5 37 37 0 123.007 2.436 0.003 0.004 0.279 C7 C12 #17 C11 37 37 37 0 121.053 1.076 0.044 -0.049 -0.411 C11 C12 #17 C7 37 37 37 0 121.053 1.076 0.024 -0.026 -0.411 C7 C12 #17 N5 37 37 39 0 116.136 -1.483 0.044 -0.049 0.300 N5 C12 #17 C7 39 37 37 0 116.136 -1.483 0.014 -0.015 0.300 C11 C12 #17 N5 37 37 39 0 122.811 5.192 0.024 0.093 0.300 N5 C12 #17 C11 39 37 37 0 122.811 5.192 0.014 0.054 0.300 C1 N5 #18 C2 63 39 63 0 104.824 -4.775 0.000 0.001 0.469 C2 N5 #18 C1 63 39 63 0 104.824 -4.775 -0.002 0.012 0.469 C1 N5 #18 C12 63 39 37 0 133.707 6.698 0.000 -0.001 0.300 C12 N5 #18 C1 37 39 63 0 133.707 6.698 0.014 0.070 0.300 C2 N5 #18 C12 63 39 37 0 121.469 -5.540 -0.002 0.009 0.300 C12 N5 #18 C2 37 39 63 0 121.469 -5.540 0.014 -0.058 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3293 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N5 H1 #19 66 63 39 5 0.000 0.000 0.068 N1 C1 H1 N5 #18 66 63 5 39 0.000 0.000 0.068 N5 C1 H1 N1 #2 39 63 5 66 0.000 0.000 0.068 N2 C2 C3 N5 #18 66 63 57 39 0.000 0.000 0.050 N2 C2 N5 C3 #5 66 63 39 57 0.000 0.000 0.050 C3 C2 N5 N2 #3 57 63 39 66 0.000 0.000 0.050 C2 C3 N3 N4 #10 63 57 55 55 -0.070 0.000 0.080 C2 C3 N4 N3 #6 63 57 55 55 0.071 0.000 0.080 N3 C3 N4 C2 #4 55 57 55 63 -0.078 0.000 0.080 C3 N3 C4 H2 #20 57 55 1 36 0.220 0.000 0.020 C3 N3 H2 C4 #7 57 55 36 1 -0.191 0.000 0.020 C4 N3 H2 C3 #5 1 55 36 57 0.199 0.000 0.020 C3 N4 C7 H10 #28 57 55 37 36 0.212 0.000 0.020 C3 N4 H10 C7 #11 57 55 36 37 -0.207 0.000 0.020 C7 N4 H10 C3 #5 37 55 36 57 0.207 0.000 0.020 N4 C7 C8 C12 #17 55 37 37 37 0.000 0.000 0.035 N4 C7 C12 C8 #12 55 37 37 37 0.000 0.000 0.035 C8 C7 C12 N4 #10 37 37 37 55 0.000 0.000 0.035 C7 C8 C9 H11 #29 37 37 37 5 0.000 0.000 0.015 C7 C8 H11 C9 #13 37 37 5 37 0.000 0.000 0.015 C9 C8 H11 C7 #11 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H12 #30 37 37 37 5 0.000 0.000 0.015 C8 C9 H12 C10 #14 37 37 5 37 0.000 0.000 0.015 C10 C9 H12 C8 #12 37 37 5 37 0.000 0.000 0.015 C9 C10 F1 C11 #16 37 37 11 37 0.000 0.000 0.035 C9 C10 C11 F1 #15 37 37 37 11 0.000 0.000 0.035 F1 C10 C11 C9 #13 11 37 37 37 0.000 0.000 0.035 C10 C11 C12 H13 #31 37 37 37 5 0.000 0.000 0.015 C10 C11 H13 C12 #17 37 37 5 37 0.000 0.000 0.015 C12 C11 H13 C10 #14 37 37 5 37 0.000 0.000 0.015 C7 C12 C11 N5 #18 37 37 37 39 0.000 0.000 0.035 C7 C12 N5 C11 #16 37 37 39 37 0.000 0.000 0.035 C11 C12 N5 C7 #11 37 37 39 37 0.000 0.000 0.035 C1 N5 C2 C12 #17 63 39 63 37 0.000 0.000 0.020 C1 N5 C12 C2 #4 63 39 37 63 0.000 0.000 0.020 C2 N5 C12 C1 #1 63 39 37 63 0.000 0.000 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0001 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #2 N2 #3 C2 63 66 66 63 0 0.015 0.000 0.000 7.000 0.000 C1 N5 #18 C2 #4 N2 63 39 63 66 0 0.031 0.000 0.000 4.000 0.000 C1 N5 #18 C2 #4 C3 63 39 63 57 0 179.997 0.000 0.000 4.000 0.000 C1 N5 #18 C12 #17 C7 63 39 37 37 0 -179.926 0.000 0.000 3.600 0.000 C1 N5 #18 C12 #17 C11 63 39 37 37 0 0.035 0.000 0.000 3.600 0.000 N1 C1 #1 N5 #18 C2 66 63 39 63 0 -0.021 0.000 0.000 4.000 0.000 N1 C1 #1 N5 #18 C12 66 63 39 37 0 179.939 0.000 0.000 4.000 0.000 N1 N2 #3 C2 #4 C3 66 66 63 57 0 -179.992 0.000 0.000 7.000 0.000 N1 N2 #3 C2 #4 N5 66 66 63 39 0 -0.028 0.000 0.000 7.000 0.000 N2 N1 #2 C1 #1 N5 66 66 63 39 0 0.005 0.000 0.000 7.000 0.000 N2 N1 #2 C1 #1 H1 66 66 63 5 0 179.989 0.000 0.000 7.000 0.000 N2 C2 #4 C3 #5 N3 66 63 57 55 1 -0.049 0.000 0.000 1.800 0.000 N2 C2 #4 C3 #5 N4 66 63 57 55 1 179.872 0.000 0.000 1.800 0.000 N2 C2 #4 N5 #18 C12 66 63 39 37 0 -179.935 0.000 0.000 4.000 0.000 C2 C3 #5 N3 #6 C4 63 57 55 1 2 -179.619 0.000 0.000 4.800 0.000 C2 C3 #5 N3 #6 H2 63 57 55 36 2 0.622 0.001 0.000 4.800 0.000 C2 C3 #5 N4 #10 C7 63 57 55 37 0 0.083 0.000 0.000 10.000 0.000 C2 C3 #5 N4 #10 H10 63 57 55 36 0 -179.674 0.000 0.000 10.000 0.000 C2 N5 #18 C1 #1 H1 63 39 63 5 0 179.994 0.000 0.000 4.000 0.000 C2 N5 #18 C12 #17 C7 63 39 37 37 0 0.029 0.000 0.000 3.600 0.000 C2 N5 #18 C12 #17 C11 63 39 37 37 0 179.990 0.000 0.000 3.600 0.000 C3 C2 #4 N5 #18 C12 57 63 39 37 0 0.031 0.000 0.000 4.000 0.000 C3 N3 #6 C4 #7 C5 57 55 1 1 0 -86.353 0.000 0.000 0.000 0.000 C3 N3 #6 C4 #7 C6 57 55 1 1 0 152.328 0.000 0.000 0.000 0.000 C3 N3 #6 C4 #7 H3 57 55 1 5 0 33.743 -0.055 0.000 -0.058 -0.092 C3 N4 #10 C7 #11 C8 57 55 37 37 0 -179.998 0.000 0.000 4.800 0.000 C3 N4 #10 C7 #11 C12 57 55 37 37 0 -0.024 0.000 0.000 4.800 0.000 N3 C3 #5 C2 #4 N5 55 57 63 39 1 179.991 0.000 0.000 1.800 0.000 N3 C3 #5 N4 #10 C7 55 57 55 37 0 179.996 0.000 0.000 10.000 0.000 N3 C3 #5 N4 #10 H10 55 57 55 36 0 0.238 0.965 0.273 8.025 0.692 N3 C4 #7 C5 #8 H4 55 1 1 5 0 -58.730 0.000 0.000 0.000 0.300 N3 C4 #7 C5 #8 H5 55 1 1 5 0 -179.351 0.000 0.000 0.000 0.300 N3 C4 #7 C5 #8 H6 55 1 1 5 0 60.602 0.000 0.000 0.000 0.300 N3 C4 #7 C6 #9 H7 55 1 1 5 0 -179.161 0.000 0.000 0.000 0.300 N3 C4 #7 C6 #9 H8 55 1 1 5 0 60.200 0.000 0.000 0.000 0.300 N3 C4 #7 C6 #9 H9 55 1 1 5 0 -59.127 0.000 0.000 0.000 0.300 C4 N3 #6 C3 #5 N4 1 55 57 55 0 0.467 -0.427 -0.428 12.044 0.000 C5 C4 #7 N3 #6 H2 1 1 55 36 0 93.396 0.000 0.000 0.000 0.000 C5 C4 #7 C6 #9 H7 1 1 1 5 0 61.452 -0.014 0.639 -0.630 0.264 C5 C4 #7 C6 #9 H8 1 1 1 5 0 -59.187 0.019 0.639 -0.630 0.264 C5 C4 #7 C6 #9 H9 1 1 1 5 0 -178.514 0.000 0.639 -0.630 0.264 C6 C4 #7 N3 #6 H2 1 1 55 36 0 -27.923 0.000 0.000 0.000 0.000 C6 C4 #7 C5 #8 H4 1 1 1 5 0 60.550 -0.001 0.639 -0.630 0.264 C6 C4 #7 C5 #8 H5 1 1 1 5 0 -60.072 0.006 0.639 -0.630 0.264 C6 C4 #7 C5 #8 H6 1 1 1 5 0 179.881 0.000 0.639 -0.630 0.264 N4 C3 #5 C2 #4 N5 55 57 63 39 1 -0.088 0.000 0.000 1.800 0.000 N4 C3 #5 N3 #6 H2 55 57 55 36 0 -179.292 0.001 0.273 8.025 0.692 N4 C7 #11 C8 #12 C9 55 37 37 37 0 179.996 0.000 0.000 7.000 0.000 N4 C7 #11 C8 #12 H11 55 37 37 5 0 -0.012 0.000 0.000 7.000 0.000 N4 C7 #11 C12 #17 C11 55 37 37 37 0 -179.996 0.000 0.000 7.000 0.000 N4 C7 #11 C12 #17 N5 55 37 37 39 0 -0.034 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 C10 37 37 37 37 0 -0.009 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H12 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C7 C12 #17 C11 #16 C10 37 37 37 37 0 0.010 0.000 0.000 7.000 0.000 C7 C12 #17 C11 #16 H13 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C8 C7 #11 N4 #10 H10 37 37 55 36 0 -0.242 0.000 0.000 4.800 0.000 C8 C7 #11 C12 #17 C11 37 37 37 37 0 -0.022 0.000 0.000 7.000 0.000 C8 C7 #11 C12 #17 N5 37 37 37 39 0 179.940 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 F1 37 37 37 11 0 179.999 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 C11 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C9 C8 #12 C7 #11 C12 37 37 37 37 0 0.021 0.000 0.000 7.000 0.000 C9 C10 #14 C11 #16 C12 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C9 C10 #14 C11 #16 H13 37 37 37 5 0 -179.990 0.000 0.000 7.000 0.000 C10 C9 #13 C8 #12 H11 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C10 C11 #16 C12 #17 N5 37 37 37 39 0 -179.949 0.000 0.000 7.000 0.000 F1 C10 #14 C9 #13 H12 11 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 F1 C10 #14 C11 #16 C12 11 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 F1 C10 #14 C11 #16 H13 11 37 37 5 0 0.008 0.000 0.000 7.000 0.000 C11 C10 #14 C9 #13 H12 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C12 C7 #11 N4 #10 H10 37 37 55 36 0 179.732 0.000 0.000 4.800 0.000 C12 C7 #11 C8 #12 H11 37 37 37 5 0 -179.987 0.000 0.000 7.000 0.000 C12 N5 #18 C1 #1 H1 37 39 63 5 0 -0.045 0.000 0.000 4.000 0.000 N5 C12 #17 C11 #16 H13 39 37 37 5 0 0.043 0.000 0.000 7.000 0.000 H2 N3 #6 C4 #7 H3 36 55 1 5 0 -146.508 0.032 0.000 -0.058 0.084 H3 C4 #7 C5 #8 H4 5 1 1 5 0 -178.147 -0.001 0.284 -1.386 0.314 H3 C4 #7 C5 #8 H5 5 1 1 5 0 61.232 -0.854 0.284 -1.386 0.314 H3 C4 #7 C5 #8 H6 5 1 1 5 0 -58.816 -0.799 0.284 -1.386 0.314 H3 C4 #7 C6 #9 H7 5 1 1 5 0 -60.525 -0.839 0.284 -1.386 0.314 H3 C4 #7 C6 #9 H8 5 1 1 5 0 178.836 0.000 0.284 -1.386 0.314 H3 C4 #7 C6 #9 H9 5 1 1 5 0 59.509 -0.815 0.284 -1.386 0.314 H11 C8 #12 C9 #13 H12 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -2.7789 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -21.051 26.926 58.056 -31.129 -44.233 -3.745 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 C1 #1 3.537 0.036 0.357 -0.321 1.986 4.055 0.066 C3 #5 N1 #2 3.562 -0.058 0.138 -0.196 -18.273 3.767 0.068 N3 #6 C1 #1 4.489 -0.045 0.013 -0.058 -2.120 3.975 0.064 N3 #6 N1 #2 4.157 -0.048 0.013 -0.061 21.188 3.650 0.072 N3 #6 N2 #3 2.827 0.719 1.475 -0.756 23.239 3.650 0.072 C4 #7 N2 #3 4.286 -0.047 0.014 -0.061 -12.676 3.795 0.067 C4 #7 C2 #4 3.762 -0.043 0.181 -0.224 3.566 4.075 0.067 C5 #8 C2 #4 4.462 -0.053 0.020 -0.073 0.000 4.075 0.067 C5 #8 C3 #5 3.254 0.189 0.638 -0.450 0.000 3.914 0.068 C6 #9 C2 #4 4.684 -0.043 0.011 -0.053 0.000 4.075 0.067 C6 #9 C3 #5 3.668 -0.053 0.154 -0.207 0.000 3.914 0.068 N4 #10 C1 #1 4.089 -0.062 0.045 -0.107 -1.913 3.975 0.064 N4 #10 N2 #3 3.618 -0.072 0.081 -0.153 14.999 3.650 0.072 N4 #10 C4 #7 3.002 0.540 1.190 -0.649 -26.096 3.819 0.068 N4 #10 C5 #8 3.565 -0.051 0.162 -0.214 0.000 3.819 0.068 N4 #10 C6 #9 4.372 -0.044 0.012 -0.056 0.000 3.819 0.068 C7 #11 C1 #1 3.720 0.004 0.299 -0.296 0.841 4.193 0.068 C7 #11 N1 #2 4.498 -0.042 0.012 -0.054 -8.616 3.955 0.063 C7 #11 N2 #3 4.028 -0.062 0.050 -0.112 -9.609 3.955 0.063 C7 #11 C2 #4 2.727 5.001 7.165 -2.165 3.490 4.193 0.068 C7 #11 N3 #6 3.612 -0.027 0.213 -0.240 -18.842 3.975 0.064 C7 #11 C4 #7 4.378 -0.057 0.026 -0.083 12.811 4.075 0.067 C8 #12 C2 #4 4.125 -0.067 0.083 -0.151 -1.330 4.193 0.068 C8 #12 C3 #5 3.627 -0.008 0.265 -0.273 -7.964 4.055 0.066 C9 #13 N4 #10 3.676 -0.042 0.172 -0.214 6.552 3.975 0.064 C10 #14 C1 #1 4.476 -0.059 0.029 -0.088 0.509 4.193 0.068 C10 #14 C2 #4 4.798 -0.044 0.012 -0.056 1.451 4.193 0.068 C10 #14 N4 #10 4.175 -0.059 0.034 -0.093 -9.758 3.975 0.064 C10 #14 C7 #11 2.798 3.919 5.758 -1.839 5.799 4.193 0.068 F1 #15 C7 #11 4.135 -0.036 0.015 -0.051 -5.262 3.797 0.045 F1 #15 C8 #12 3.632 -0.041 0.078 -0.119 1.928 3.797 0.045 C11 #16 C1 #1 3.094 1.300 2.268 -0.969 -0.434 4.193 0.068 C11 #16 N1 #2 4.352 -0.049 0.018 -0.067 3.826 3.955 0.063 C11 #16 C2 #4 3.691 0.018 0.329 -0.311 -1.114 4.193 0.068 C11 #16 C3 #5 4.224 -0.062 0.039 -0.101 -9.136 4.055 0.066 C11 #16 N4 #10 3.718 -0.050 0.149 -0.199 6.478 3.975 0.064 C11 #16 C8 #12 2.812 3.730 5.511 -1.781 1.958 4.193 0.068 C12 #17 N1 #2 3.560 -0.016 0.234 -0.250 0.536 3.955 0.063 C12 #17 N2 #3 3.513 0.002 0.275 -0.272 0.544 3.955 0.063 C12 #17 C3 #5 2.827 2.442 3.799 -1.356 -1.561 4.055 0.066 C12 #17 N3 #6 4.145 -0.060 0.037 -0.098 1.445 3.975 0.064 C12 #17 C9 #13 2.785 4.098 5.993 -1.894 0.303 4.193 0.068 C12 #17 F1 #15 3.620 -0.040 0.082 -0.122 0.297 3.797 0.045 N5 #18 N3 #6 3.598 -0.054 0.162 -0.216 -17.679 3.846 0.070 N5 #18 N4 #10 2.761 1.867 3.060 -1.193 -18.885 3.846 0.070 N5 #18 C8 #12 3.663 -0.009 0.276 -0.285 -3.282 4.095 0.069 N5 #18 C9 #13 4.172 -0.068 0.054 -0.122 -3.848 4.095 0.069 N5 #18 C10 #14 3.693 -0.020 0.250 -0.270 4.124 4.095 0.069 H1 #19 N2 #3 3.234 -0.031 0.056 -0.088 -3.846 3.368 0.034 H1 #19 C2 #4 3.208 0.044 0.190 -0.146 1.279 3.793 0.025 H1 #19 C11 #16 3.005 0.172 0.395 -0.223 -2.446 3.793 0.025 H1 #19 C12 #17 2.945 0.235 0.489 -0.253 -0.287 3.793 0.025 H2 #20 N2 #3 2.359 -0.016 0.037 -0.052 -20.974 2.494 0.018 H2 #20 C2 #4 2.396 1.038 1.641 -0.603 5.108 3.403 0.031 H2 #20 C5 #8 3.001 -0.018 0.099 -0.117 0.000 3.276 0.033 H2 #20 C6 #9 2.558 0.291 0.619 -0.329 0.000 3.276 0.033 H2 #20 N4 #10 3.227 -0.035 0.026 -0.061 -22.344 3.146 0.036 H3 #21 C3 #5 2.702 0.387 0.733 -0.346 0.000 3.563 0.029 H3 #21 N4 #10 2.753 0.165 0.428 -0.263 0.000 3.409 0.033 H4 #22 C3 #5 3.611 -0.028 0.024 -0.053 0.000 3.563 0.029 H4 #22 N3 #6 2.681 0.259 0.570 -0.311 0.000 3.409 0.033 H4 #22 C6 #9 2.786 0.281 0.577 -0.295 0.000 3.599 0.028 H4 #22 H2 #20 2.903 -0.020 0.013 -0.033 0.000 2.792 0.021 H4 #22 H3 #21 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H5 #23 N3 #6 3.390 -0.033 0.035 -0.068 0.000 3.409 0.033 H5 #23 C6 #9 2.778 0.293 0.594 -0.301 0.000 3.599 0.028 H5 #23 H3 #21 2.517 0.037 0.163 -0.126 0.000 2.970 0.022 H6 #24 C3 #5 3.069 0.028 0.180 -0.152 0.000 3.563 0.029 H6 #24 N3 #6 2.689 0.247 0.552 -0.306 0.000 3.409 0.033 H6 #24 C6 #9 3.471 -0.027 0.044 -0.071 0.000 3.599 0.028 H6 #24 N4 #10 3.072 -0.009 0.120 -0.129 0.000 3.409 0.033 H6 #24 H3 #21 2.499 0.045 0.177 -0.133 0.000 2.970 0.022 H7 #25 N3 #6 3.389 -0.033 0.035 -0.068 0.000 3.409 0.033 H7 #25 C5 #8 2.789 0.277 0.570 -0.293 0.000 3.599 0.028 H7 #25 H3 #21 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H7 #25 H5 #23 2.603 0.008 0.110 -0.102 0.000 2.970 0.022 H8 #26 N3 #6 2.692 0.242 0.546 -0.303 0.000 3.409 0.033 H8 #26 C5 #8 2.777 0.295 0.596 -0.301 0.000 3.599 0.028 H8 #26 H2 #20 2.442 0.010 0.111 -0.101 0.000 2.792 0.021 H8 #26 H3 #21 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H8 #26 H4 #22 2.598 0.010 0.113 -0.103 0.000 2.970 0.022 H8 #26 H5 #23 3.132 -0.020 0.011 -0.030 0.000 2.970 0.022 H9 #27 C3 #5 3.772 -0.026 0.014 -0.040 0.000 3.563 0.029 H9 #27 N3 #6 2.671 0.274 0.592 -0.319 0.000 3.409 0.033 H9 #27 C5 #8 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H9 #27 H2 #20 2.707 -0.020 0.031 -0.052 0.000 2.792 0.021 H9 #27 H3 #21 2.484 0.052 0.190 -0.138 0.000 2.970 0.022 H10 #28 C2 #4 3.297 -0.030 0.047 -0.077 3.734 3.403 0.031 H10 #28 N3 #6 2.610 0.105 0.348 -0.242 -33.449 3.146 0.036 H10 #28 C4 #7 2.707 0.105 0.333 -0.228 26.528 3.276 0.033 H10 #28 C5 #8 3.162 -0.032 0.052 -0.083 0.000 3.276 0.033 H10 #28 C8 #12 2.577 0.429 0.808 -0.379 -6.399 3.403 0.031 H10 #28 C12 #17 3.350 -0.031 0.038 -0.069 -0.758 3.403 0.031 H10 #28 H3 #21 2.195 0.167 0.369 -0.201 0.000 2.792 0.021 H10 #28 H6 #24 2.646 -0.018 0.042 -0.060 0.000 2.792 0.021 H11 #29 N4 #10 2.650 0.310 0.646 -0.336 -9.042 3.409 0.033 H11 #29 C10 #14 3.391 -0.003 0.099 -0.102 2.063 3.793 0.025 H11 #29 C11 #16 3.899 -0.024 0.017 -0.041 -1.892 3.793 0.025 H11 #29 C12 #17 3.423 -0.008 0.088 -0.096 -0.247 3.793 0.025 H11 #29 H10 #28 2.394 0.025 0.140 -0.115 9.173 2.792 0.021 H12 #30 C7 #11 3.416 -0.007 0.091 -0.097 3.762 3.793 0.025 H12 #30 F1 #15 2.589 0.028 0.228 -0.200 -2.690 2.981 0.040 H12 #30 C11 #16 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H12 #30 C12 #17 3.873 -0.024 0.019 -0.043 -0.292 3.793 0.025 H12 #30 H11 #29 2.476 0.057 0.197 -0.141 2.219 2.970 0.022 H13 #31 C1 #1 2.895 0.302 0.585 -0.283 0.617 3.793 0.025 H13 #31 C7 #11 3.453 -0.011 0.079 -0.091 3.722 3.793 0.025 H13 #31 C8 #12 3.898 -0.024 0.017 -0.041 -1.893 3.793 0.025 H13 #31 C9 #13 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H13 #31 F1 #15 2.568 0.040 0.251 -0.211 -2.712 2.981 0.040 H13 #31 N5 #18 2.754 0.383 0.725 -0.341 4.346 3.633 0.028 H13 #31 H1 #19 2.434 0.082 0.239 -0.157 3.008 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-CYANO-4-AZADIBENZOFURAN 981051421 New Structure Name/Conformational Index: VEXKOY RING 1 HAS 3 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 9 SUBRING 2 has 2 PI electrons SUBRING 3 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 3 IS AROMATIC EXOCYCLIC MULT BOND 2 1 EXOCYCLIC MULT BOND 3 4 EXOCYCLIC MULT BOND 15 14 EXOCYCLIC MULT BOND 10 11 SUBRING 2 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C1 #2 C5B C2 #3 C5A C3 #4 CB C4 #5 CB C5 #6 CB C6 #7 CSP N2 #8 NSP O1 #9 OFUR C7 #10 C5B C8 #11 CB C9 #12 CB C10 #13 CB C11 #14 CB C12 #15 C5A H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C1 #2 64 C2 #3 63 C3 #4 37 C4 #5 37 C5 #6 37 C6 #7 4 N2 #8 42 O1 #9 59 C7 #10 64 C8 #11 37 C9 #12 37 C10 #13 37 C11 #14 37 C12 #15 63 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 N2 #8 0.000 O1 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 C11 #14 0.000 C12 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.566 C1 #2 0.256 C2 #3 0.140 C3 #4 -0.150 C4 #5 -0.150 C5 #6 0.383 C6 #7 0.484 N2 #8 -0.557 O1 #9 -0.280 C7 #10 0.000 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.150 C11 #14 -0.150 C12 #15 0.140 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150 H6 #21 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 67.06390 Bond Stretching 2.53922 Angle Bending 1.77899 Out-of-Plane Bending 0.00000 Stretch-Bend -0.27490 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 46.33680 vdW Attraction -21.61218 Net vdW 24.72462 Electrostatic 38.29596 RMS gradient = 5.45E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 38 64 0 1.359 1.340 0.019 0.178 6.978 N1 #1 C5 #6 38 37 0 1.358 1.333 0.025 0.241 5.737 C1 #2 C2 #3 64 63 0 1.390 1.377 0.013 0.082 7.118 C1 #2 C7 #10 64 64 0 1.419 1.418 0.001 0.000 4.313 C2 #3 C3 #4 63 37 0 1.388 1.372 0.016 0.107 6.095 C2 #3 O1 #9 63 59 0 1.359 1.360 -0.001 0.000 5.787 C3 #4 C4 #5 37 37 0 1.396 1.374 0.022 0.186 5.573 C3 #4 H1 #16 37 5 0 1.083 1.084 -0.001 0.001 5.306 C4 #5 C5 #6 37 37 0 1.398 1.374 0.024 0.226 5.573 C4 #5 H2 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #6 C6 #7 37 4 1 1.439 1.424 0.015 0.084 5.445 C6 #7 N2 #8 4 42 0 1.162 1.160 0.002 0.006 16.582 O1 #9 C12 #15 59 63 0 1.365 1.360 0.005 0.009 5.787 C7 #10 C8 #11 64 37 0 1.407 1.379 0.028 0.332 6.161 C7 #10 C12 #15 64 63 0 1.393 1.377 0.016 0.123 7.118 C8 #11 C9 #12 37 37 0 1.402 1.374 0.028 0.295 5.573 C8 #11 H3 #18 37 5 0 1.086 1.084 0.002 0.002 5.306 C9 #12 C10 #13 37 37 0 1.398 1.374 0.024 0.214 5.573 C9 #12 H4 #19 37 5 0 1.088 1.084 0.004 0.007 5.306 C10 #13 C11 #14 37 37 0 1.399 1.374 0.025 0.241 5.573 C10 #13 H5 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C11 #14 C12 #15 37 63 0 1.393 1.372 0.021 0.193 6.095 C11 #14 H6 #21 37 5 0 1.083 1.084 -0.001 0.000 5.306 TOTAL BOND STRAIN ENERGY = 2.5392 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C5 64 38 37 0 114.269 111.032 3.237 0.271 1.207 N1 C1 #2 C2 38 64 63 0 123.041 121.242 1.799 0.069 0.988 N1 C1 #2 C7 38 64 64 0 130.627 129.014 1.613 0.048 0.858 C2 C1 #2 C7 63 64 64 0 106.331 108.239 -1.908 0.070 0.866 C1 C2 #3 C3 64 63 37 0 122.621 122.881 -0.260 0.001 0.679 C1 C2 #3 O1 64 63 59 0 110.652 110.108 0.544 0.007 1.035 C3 C2 #3 O1 37 63 59 0 126.727 124.836 1.891 0.081 1.041 C2 C3 #4 C4 63 37 37 0 114.934 111.243 3.691 0.139 0.478 C2 C3 #4 H1 63 37 5 0 122.043 121.238 0.805 0.010 0.702 C4 C3 #4 H1 37 37 5 0 123.023 120.571 2.452 0.073 0.563 C3 C4 #5 C5 37 37 37 0 119.781 119.977 -0.196 0.001 0.669 C3 C4 #5 H2 37 37 5 0 119.695 120.571 -0.876 0.010 0.563 C5 C4 #5 H2 37 37 5 0 120.524 120.571 -0.047 0.000 0.563 N1 C5 #6 C4 38 37 37 0 125.353 126.139 -0.786 0.008 0.596 N1 C5 #6 C6 38 37 4 1 115.027 114.623 0.404 0.004 1.087 C4 C5 #6 C6 37 37 4 1 119.620 119.614 0.006 0.000 0.906 C5 C6 #7 N2 37 4 42 1 177.796 180.000 -2.204 0.050 0.472 C2 O1 #9 C12 63 59 63 0 106.602 106.313 0.289 0.002 1.273 C1 C7 #10 C8 64 64 37 0 135.824 136.087 -0.263 0.001 0.854 C1 C7 #10 C12 64 64 63 0 105.596 108.239 -2.643 0.135 0.866 C8 C7 #10 C12 37 64 63 0 118.580 117.966 0.614 0.007 0.906 C7 C8 #11 C9 64 37 37 0 118.728 112.567 6.161 0.337 0.423 C7 C8 #11 H3 64 37 5 0 120.510 121.446 -0.936 0.010 0.523 C9 C8 #11 H3 37 37 5 0 120.761 120.571 0.190 0.000 0.563 C8 C9 #12 C10 37 37 37 0 120.991 119.977 1.014 0.015 0.669 C8 C9 #12 H4 37 37 5 0 119.380 120.571 -1.191 0.018 0.563 C10 C9 #12 H4 37 37 5 0 119.629 120.571 -0.942 0.011 0.563 C9 C10 #13 C11 37 37 37 0 121.211 119.977 1.234 0.022 0.669 C9 C10 #13 H5 37 37 5 0 119.463 120.571 -1.108 0.015 0.563 C11 C10 #13 H5 37 37 5 0 119.325 120.571 -1.246 0.019 0.563 C10 C11 #14 C12 37 37 63 0 116.574 111.243 5.331 0.287 0.478 C10 C11 #14 H6 37 37 5 0 122.008 120.571 1.437 0.025 0.563 C12 C11 #14 H6 63 37 5 0 121.418 121.238 0.180 0.000 0.702 O1 C12 #15 C7 59 63 64 0 110.818 110.108 0.710 0.011 1.035 O1 C12 #15 C11 59 63 37 0 125.266 124.836 0.430 0.004 1.041 C7 C12 #15 C11 64 63 37 0 123.915 122.881 1.034 0.016 0.679 TOTAL ANGLE STRAIN ENERGY = 1.7790 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C5 64 38 37 0 114.269 3.237 0.019 0.047 0.300 C5 N1 #1 C1 37 38 64 0 114.269 3.237 0.025 0.060 0.300 N1 C1 #2 C2 38 64 63 0 123.041 1.799 0.019 0.026 0.300 C2 C1 #2 N1 63 64 38 0 123.041 1.799 0.013 0.017 0.300 N1 C1 #2 C7 38 64 64 0 130.627 1.613 0.019 0.023 0.300 C7 C1 #2 N1 64 64 38 0 130.627 1.613 0.001 0.001 0.300 C2 C1 #2 C7 63 64 64 0 106.331 -1.908 0.013 -0.013 0.206 C7 C1 #2 C2 64 64 63 0 106.331 -1.908 0.001 0.000 0.030 C1 C2 #3 C3 64 63 37 0 122.621 -0.260 0.013 -0.004 0.497 C3 C2 #3 C1 37 63 64 0 122.621 -0.260 0.016 0.000 -0.045 C1 C2 #3 O1 64 63 59 0 110.652 0.544 0.013 0.006 0.332 O1 C2 #3 C1 59 63 64 0 110.652 0.544 -0.001 -0.001 0.852 C3 C2 #3 O1 37 63 59 0 126.727 1.891 0.016 0.023 0.300 O1 C2 #3 C3 59 63 37 0 126.727 1.891 -0.001 -0.001 0.300 C2 C3 #4 C4 63 37 37 0 114.934 3.691 0.016 -0.032 -0.215 C4 C3 #4 C2 37 37 63 0 114.934 3.691 0.022 -0.035 -0.173 C2 C3 #4 H1 63 37 5 0 122.043 0.805 0.016 0.014 0.434 H1 C3 #4 C2 5 37 63 0 122.043 0.805 -0.001 -0.001 0.216 C4 C3 #4 H1 37 37 5 0 123.023 2.452 0.022 0.034 0.250 H1 C3 #4 C4 5 37 37 0 123.023 2.452 -0.001 -0.003 0.279 C3 C4 #5 C5 37 37 37 0 119.781 -0.196 0.022 0.004 -0.411 C5 C4 #5 C3 37 37 37 0 119.781 -0.196 0.024 0.005 -0.411 C3 C4 #5 H2 37 37 5 0 119.695 -0.876 0.022 -0.012 0.250 H2 C4 #5 C3 5 37 37 0 119.695 -0.876 0.003 -0.002 0.279 C5 C4 #5 H2 37 37 5 0 120.524 -0.047 0.024 -0.001 0.250 H2 C4 #5 C5 5 37 37 0 120.524 -0.047 0.003 0.000 0.279 N1 C5 #6 C4 38 37 37 0 125.353 -0.786 0.025 0.023 -0.466 C4 C5 #6 N1 37 37 38 0 125.353 -0.786 0.024 0.020 -0.424 N1 C5 #6 C6 38 37 4 1 115.027 0.404 0.025 0.008 0.300 C6 C5 #6 N1 4 37 38 1 115.027 0.404 0.015 0.005 0.300 C4 C5 #6 C6 37 37 4 1 119.620 0.006 0.024 0.000 0.300 C6 C5 #6 C4 4 37 37 1 119.620 0.006 0.015 0.000 0.300 C2 O1 #9 C12 63 59 63 0 106.602 0.289 -0.001 0.000 0.497 C12 O1 #9 C2 63 59 63 0 106.602 0.289 0.005 0.002 0.497 C1 C7 #10 C8 64 64 37 0 135.824 -0.263 0.001 0.000 0.377 C8 C7 #10 C1 37 64 64 0 135.824 -0.263 0.028 -0.005 0.277 C1 C7 #10 C12 64 64 63 0 105.596 -2.643 0.001 0.000 0.030 C12 C7 #10 C1 63 64 64 0 105.596 -2.643 0.016 -0.022 0.206 C8 C7 #10 C12 37 64 63 0 118.580 0.614 0.028 0.003 0.059 C12 C7 #10 C8 63 64 37 0 118.580 0.614 0.016 0.007 0.299 C7 C8 #11 C9 64 37 37 0 118.728 6.161 0.028 -0.100 -0.229 C9 C8 #11 C7 37 37 64 0 118.728 6.161 0.028 -0.099 -0.229 C7 C8 #11 H3 64 37 5 0 120.510 -0.936 0.028 -0.024 0.364 H3 C8 #11 C7 5 37 64 0 120.510 -0.936 0.002 -0.001 0.167 C9 C8 #11 H3 37 37 5 0 120.761 0.190 0.028 0.003 0.250 H3 C8 #11 C9 5 37 37 0 120.761 0.190 0.002 0.000 0.279 C8 C9 #12 C10 37 37 37 0 120.991 1.014 0.028 -0.029 -0.411 C10 C9 #12 C8 37 37 37 0 120.991 1.014 0.024 -0.025 -0.411 C8 C9 #12 H4 37 37 5 0 119.380 -1.191 0.028 -0.021 0.250 H4 C9 #12 C8 5 37 37 0 119.380 -1.191 0.004 -0.004 0.279 C10 C9 #12 H4 37 37 5 0 119.629 -0.942 0.024 -0.014 0.250 H4 C9 #12 C10 5 37 37 0 119.629 -0.942 0.004 -0.003 0.279 C9 C10 #13 C11 37 37 37 0 121.211 1.234 0.024 -0.030 -0.411 C11 C10 #13 C9 37 37 37 0 121.211 1.234 0.025 -0.032 -0.411 C9 C10 #13 H5 37 37 5 0 119.463 -1.108 0.024 -0.016 0.250 H5 C10 #13 C9 5 37 37 0 119.463 -1.108 0.004 -0.003 0.279 C11 C10 #13 H5 37 37 5 0 119.325 -1.246 0.025 -0.020 0.250 H5 C10 #13 C11 5 37 37 0 119.325 -1.246 0.004 -0.004 0.279 C10 C11 #14 C12 37 37 63 0 116.574 5.331 0.025 -0.058 -0.173 C12 C11 #14 C10 63 37 37 0 116.574 5.331 0.021 -0.062 -0.215 C10 C11 #14 H6 37 37 5 0 122.008 1.437 0.025 0.023 0.250 H6 C11 #14 C10 5 37 37 0 122.008 1.437 -0.001 -0.001 0.279 C12 C11 #14 H6 63 37 5 0 121.418 0.180 0.021 0.004 0.434 H6 C11 #14 C12 5 37 63 0 121.418 0.180 -0.001 0.000 0.216 O1 C12 #15 C7 59 63 64 0 110.818 0.710 0.005 0.007 0.852 C7 C12 #15 O1 64 63 59 0 110.818 0.710 0.016 0.009 0.332 O1 C12 #15 C11 59 63 37 0 125.266 0.430 0.005 0.002 0.300 C11 C12 #15 O1 37 63 59 0 125.266 0.430 0.021 0.007 0.300 C7 C12 #15 C11 64 63 37 0 123.915 1.034 0.016 0.020 0.497 C11 C12 #15 C7 37 63 64 0 123.915 1.034 0.021 -0.003 -0.045 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2749 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C7 #10 38 64 63 64 0.000 0.000 0.040 N1 C1 C7 C2 #3 38 64 64 63 0.000 0.000 0.040 C2 C1 C7 N1 #1 63 64 64 38 0.000 0.000 0.040 C1 C2 C3 O1 #9 64 63 37 59 0.000 0.000 0.050 C1 C2 O1 C3 #4 64 63 59 37 0.000 0.000 0.050 C3 C2 O1 C1 #2 37 63 59 64 0.000 0.000 0.050 C2 C3 C4 H1 #16 63 37 37 5 0.000 0.000 0.008 C2 C3 H1 C4 #5 63 37 5 37 0.000 0.000 0.008 C4 C3 H1 C2 #3 37 37 5 63 0.000 0.000 0.008 C3 C4 C5 H2 #17 37 37 37 5 0.000 0.000 0.015 C3 C4 H2 C5 #6 37 37 5 37 0.000 0.000 0.015 C5 C4 H2 C3 #4 37 37 5 37 0.000 0.000 0.015 N1 C5 C4 C6 #7 38 37 37 4 0.000 0.000 0.035 N1 C5 C6 C4 #5 38 37 4 37 0.000 0.000 0.035 C4 C5 C6 N1 #1 37 37 4 38 0.000 0.000 0.035 C1 C7 C8 C12 #15 64 64 37 63 0.000 0.000 -0.011 C1 C7 C12 C8 #11 64 64 63 37 0.000 0.000 -0.011 C8 C7 C12 C1 #2 37 64 63 64 0.000 0.000 -0.011 C7 C8 C9 H3 #18 64 37 37 5 0.000 0.000 0.012 C7 C8 H3 C9 #12 64 37 5 37 0.000 0.000 0.012 C9 C8 H3 C7 #10 37 37 5 64 0.000 0.000 0.012 C8 C9 C10 H4 #19 37 37 37 5 0.000 0.000 0.015 C8 C9 H4 C10 #13 37 37 5 37 0.000 0.000 0.015 C10 C9 H4 C8 #11 37 37 5 37 0.000 0.000 0.015 C9 C10 C11 H5 #20 37 37 37 5 0.000 0.000 0.015 C9 C10 H5 C11 #14 37 37 5 37 0.000 0.000 0.015 C11 C10 H5 C9 #12 37 37 5 37 0.000 0.000 0.015 C10 C11 C12 H6 #21 37 37 63 5 0.000 0.000 0.008 C10 C11 H6 C12 #15 37 37 5 63 0.000 0.000 0.008 C12 C11 H6 C10 #13 63 37 5 37 0.000 0.000 0.008 O1 C12 C7 C11 #14 59 63 64 37 0.000 0.000 0.050 O1 C12 C11 C7 #10 59 63 37 64 0.000 0.000 0.050 C7 C12 C11 O1 #9 64 63 37 59 0.000 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #3 C3 38 64 63 37 0 0.009 0.000 0.000 7.000 0.000 N1 C1 #2 C2 #3 O1 38 64 63 59 0 -179.998 0.000 0.000 7.000 0.000 N1 C1 #2 C7 #10 C8 38 64 64 37 0 -0.011 0.000 0.000 7.000 0.000 N1 C1 #2 C7 #10 C12 38 64 64 63 0 179.996 0.000 0.000 7.000 0.000 N1 C5 #6 C4 #5 C3 38 37 37 37 0 -0.014 0.000 0.000 7.000 0.000 N1 C5 #6 C4 #5 H2 38 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C1 N1 #1 C5 #6 C4 64 38 37 37 0 0.012 0.000 0.000 7.000 0.000 C1 N1 #1 C5 #6 C6 64 38 37 4 0 -179.999 0.000 0.000 7.000 0.000 C1 C2 #3 C3 #4 C4 64 63 37 37 0 -0.010 0.000 0.000 7.000 0.000 C1 C2 #3 C3 #4 H1 64 63 37 5 0 179.999 0.000 0.000 7.000 0.000 C1 C2 #3 O1 #9 C12 64 63 59 63 0 0.005 0.000 0.000 7.000 0.000 C1 C7 #10 C8 #11 C9 64 64 37 37 0 -179.999 0.000 0.000 7.000 0.000 C1 C7 #10 C8 #11 H3 64 64 37 5 0 0.006 0.000 0.000 7.000 0.000 C1 C7 #10 C12 #15 O1 64 64 63 59 0 -0.002 0.000 0.000 7.000 0.000 C1 C7 #10 C12 #15 C11 64 64 63 37 0 179.998 0.000 0.000 7.000 0.000 C2 C1 #2 N1 #1 C5 63 64 38 37 0 -0.010 0.000 0.000 7.000 0.000 C2 C1 #2 C7 #10 C8 63 64 64 37 0 179.997 0.000 0.000 7.000 0.000 C2 C1 #2 C7 #10 C12 63 64 64 63 0 0.004 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #5 C5 63 37 37 37 0 0.012 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #5 H2 63 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C2 O1 #9 C12 #15 C7 63 59 63 64 0 -0.002 0.000 0.000 7.000 0.000 C2 O1 #9 C12 #15 C11 63 59 63 37 0 179.999 0.000 0.000 7.000 0.000 C3 C2 #3 C1 #2 C7 37 63 64 64 0 -179.998 0.000 0.000 7.000 0.000 C3 C2 #3 O1 #9 C12 37 63 59 63 0 179.996 0.000 0.000 7.000 0.000 C3 C4 #5 C5 #6 C6 37 37 37 4 0 179.998 0.000 0.000 7.000 0.000 C4 C3 #4 C2 #3 O1 37 37 63 59 0 179.999 0.000 0.000 7.000 0.000 C5 N1 #1 C1 #2 C7 37 38 64 64 0 180.000 0.000 0.000 7.000 0.000 C5 C4 #5 C3 #4 H1 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C6 C5 #6 C4 #5 H2 4 37 37 5 0 0.008 0.000 0.000 7.000 0.000 O1 C2 #3 C1 #2 C7 59 63 64 64 0 -0.006 0.000 0.000 7.000 0.000 O1 C2 #3 C3 #4 H1 59 63 37 5 0 0.008 0.000 0.000 7.000 0.000 O1 C12 #15 C7 #10 C8 59 63 64 37 0 -179.996 0.000 0.000 7.000 0.000 O1 C12 #15 C11 #14 C10 59 63 37 37 0 179.997 0.000 0.000 7.000 0.000 O1 C12 #15 C11 #14 H6 59 63 37 5 0 -0.003 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 C10 64 37 37 37 0 0.009 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 H4 64 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C7 C12 #15 C11 #14 C10 64 63 37 37 0 -0.002 0.000 0.000 7.000 0.000 C7 C12 #15 C11 #14 H6 64 63 37 5 0 179.997 0.000 0.000 7.000 0.000 C8 C7 #10 C12 #15 C11 37 64 63 37 0 0.004 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 C11 37 37 37 37 0 -0.008 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 H5 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C9 C8 #11 C7 #10 C12 37 37 64 63 0 -0.007 0.000 0.000 7.000 0.000 C9 C10 #13 C11 #14 C12 37 37 37 63 0 0.004 0.000 0.000 7.000 0.000 C9 C10 #13 C11 #14 H6 37 37 37 5 0 -179.995 0.000 0.000 7.000 0.000 C10 C9 #12 C8 #11 H3 37 37 37 5 0 -179.996 0.000 0.000 7.000 0.000 C11 C10 #13 C9 #12 H4 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C12 C7 #10 C8 #11 H3 63 64 37 5 0 179.998 0.000 0.000 7.000 0.000 C12 C11 #14 C10 #13 H5 63 37 37 5 0 179.997 0.000 0.000 7.000 0.000 H1 C3 #4 C4 #5 H2 5 37 37 5 0 -0.008 0.000 0.000 7.000 0.000 H3 C8 #11 C9 #12 H4 5 37 37 5 0 -0.004 0.000 0.000 7.000 0.000 H4 C9 #12 C10 #13 H5 5 37 37 5 0 0.008 0.000 0.000 7.000 0.000 H5 C10 #13 C11 #14 H6 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 63.021 24.725 46.337 -21.612 38.296 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 N1 #1 2.879 1.667 2.754 -1.087 7.219 3.995 0.065 C4 #5 C1 #2 2.727 4.991 7.153 -2.162 -3.444 4.193 0.068 C5 #6 C2 #3 2.676 5.929 8.366 -2.437 4.899 4.193 0.068 C6 #7 C1 #2 3.584 0.076 0.441 -0.365 8.494 4.174 0.068 C6 #7 C2 #3 4.115 -0.067 0.081 -0.149 5.404 4.174 0.068 C6 #7 C3 #4 3.731 -0.008 0.274 -0.281 -4.783 4.174 0.068 N2 #8 N1 #1 3.421 -0.013 0.279 -0.292 22.625 3.816 0.072 N2 #8 C4 #5 3.493 0.067 0.425 -0.358 5.873 4.055 0.068 O1 #9 N1 #1 3.554 -0.072 0.093 -0.165 10.953 3.624 0.072 O1 #9 C4 #5 3.651 -0.045 0.147 -0.192 2.826 3.916 0.061 O1 #9 C5 #6 4.019 -0.059 0.044 -0.103 -8.751 3.916 0.061 C7 #10 C3 #4 3.583 0.089 0.466 -0.377 0.000 4.193 0.068 C7 #10 C4 #5 4.117 -0.067 0.086 -0.153 0.000 4.193 0.068 C7 #10 C5 #6 3.665 0.032 0.358 -0.326 0.000 4.193 0.068 C8 #11 N1 #1 3.313 0.192 0.634 -0.441 6.287 3.995 0.065 C8 #11 C2 #3 3.647 0.043 0.379 -0.336 -1.415 4.193 0.068 C8 #11 C5 #6 4.628 -0.052 0.019 -0.071 -4.078 4.193 0.068 C8 #11 O1 #9 3.580 -0.031 0.187 -0.219 2.882 3.916 0.061 C9 #12 C1 #2 3.811 -0.029 0.224 -0.253 -2.477 4.193 0.068 C9 #12 C2 #3 4.573 -0.055 0.022 -0.077 -1.508 4.193 0.068 C9 #12 O1 #9 4.104 -0.056 0.033 -0.090 3.358 3.916 0.061 C10 #13 C1 #2 4.179 -0.068 0.071 -0.139 -3.016 4.193 0.068 C10 #13 C2 #3 4.527 -0.057 0.025 -0.082 -1.523 4.193 0.068 C10 #13 O1 #9 3.671 -0.048 0.137 -0.186 2.811 3.916 0.061 C10 #13 C7 #10 2.798 3.915 5.753 -1.838 0.000 4.193 0.068 C11 #14 C1 #2 3.588 0.085 0.459 -0.374 -2.629 4.193 0.068 C11 #14 C2 #3 3.535 0.134 0.545 -0.411 -1.459 4.193 0.068 C11 #14 C3 #4 4.839 -0.042 0.010 -0.053 1.528 4.193 0.068 C11 #14 C8 #11 2.844 3.327 4.983 -1.656 1.936 4.193 0.068 C12 #15 N1 #1 3.578 -0.010 0.258 -0.268 -5.439 3.995 0.065 C12 #15 C3 #4 3.537 0.132 0.542 -0.410 -1.458 4.193 0.068 C12 #15 C4 #5 4.486 -0.059 0.028 -0.087 -1.537 4.193 0.068 C12 #15 C5 #6 4.451 -0.060 0.031 -0.092 3.956 4.193 0.068 C12 #15 C9 #12 2.747 4.664 6.728 -2.064 -1.870 4.193 0.068 H1 #16 C1 #2 3.422 -0.007 0.089 -0.096 2.754 3.793 0.025 H1 #16 C5 #6 3.418 -0.007 0.090 -0.097 4.125 3.793 0.025 H1 #16 O1 #9 2.780 0.061 0.273 -0.212 -3.696 3.280 0.036 H2 #17 N1 #1 3.415 -0.032 0.036 -0.068 -6.102 3.450 0.032 H2 #17 C1 #2 3.814 -0.025 0.023 -0.047 3.300 3.793 0.025 H2 #17 C2 #3 3.347 0.005 0.116 -0.111 1.540 3.793 0.025 H2 #17 C6 #7 2.680 0.732 1.181 -0.449 6.624 3.763 0.025 H2 #17 N2 #8 3.469 -0.029 0.042 -0.071 -7.886 3.563 0.030 H2 #17 H1 #16 2.525 0.033 0.157 -0.124 2.176 2.970 0.022 H3 #18 N1 #1 3.217 -0.024 0.077 -0.101 -8.629 3.450 0.032 H3 #18 C1 #2 2.977 0.200 0.437 -0.237 3.160 3.793 0.025 H3 #18 C10 #13 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H3 #18 C11 #14 3.931 -0.023 0.016 -0.039 -1.877 3.793 0.025 H3 #18 C12 #15 3.399 -0.004 0.096 -0.100 1.516 3.793 0.025 H4 #19 C7 #10 3.404 -0.005 0.095 -0.100 0.000 3.793 0.025 H4 #19 C11 #14 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H4 #19 C12 #15 3.836 -0.024 0.021 -0.046 1.795 3.793 0.025 H4 #19 H3 #18 2.492 0.048 0.183 -0.135 2.205 2.970 0.022 H5 #20 C7 #10 3.886 -0.024 0.018 -0.042 0.000 3.793 0.025 H5 #20 C8 #11 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H5 #20 C12 #15 3.369 0.001 0.107 -0.106 1.530 3.793 0.025 H5 #20 H4 #19 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H6 #21 C2 #3 4.041 -0.022 0.011 -0.032 1.704 3.793 0.025 H6 #21 O1 #9 2.753 0.080 0.307 -0.226 -3.732 3.280 0.036 H6 #21 C7 #10 3.437 -0.009 0.084 -0.094 0.000 3.793 0.025 H6 #21 C8 #11 3.928 -0.023 0.016 -0.039 -1.878 3.793 0.025 H6 #21 C9 #12 3.427 -0.008 0.087 -0.095 -1.612 3.793 0.025 H6 #21 H5 #20 2.507 0.041 0.171 -0.130 2.192 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (E)-PHENYL 2-PYRIDYL KETONE OXIME 981051422 New Structure Name/Conformational Index: VEXMOA RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=C C1 #2 C=N C2 #3 CB C3 #4 CB C4 #5 CB C5 #6 CB C6 #7 CB N2 #8 NPYD C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CB O1 #15 -O- H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 C1 #2 3 C2 #3 37 C3 #4 37 C4 #5 37 C5 #6 37 C6 #7 37 N2 #8 38 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 37 O1 #15 6 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 N2 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 O1 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.513 C1 #2 0.278 C2 #3 0.396 C3 #4 -0.150 C4 #5 -0.150 C5 #6 -0.150 C6 #7 0.160 N2 #8 -0.620 C7 #9 0.086 C8 #10 -0.150 C9 #11 -0.150 C10 #12 -0.150 C11 #13 -0.150 C12 #14 -0.150 O1 #15 -0.337 H1 #16 0.150 H2 #17 0.150 H3 #18 0.150 H4 #19 0.150 H5 #20 0.150 H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150 H10 #25 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 101.95272 Bond Stretching 3.08569 Angle Bending 3.99484 Out-of-Plane Bending 0.00504 Stretch-Bend 1.18093 Bond Torsion Rotatable Bonds 10.41967 Ring Bonds 0.06081 Total Torsion 10.48048 Nonbonded vdW Repulsion 61.81509 vdW Attraction -28.61815 Net vdW 33.19694 Electrostatic 50.00880 RMS gradient = 2.63E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 9 3 0 1.306 1.290 0.016 0.170 10.077 N1 #1 O1 #15 9 6 0 1.400 1.395 0.005 0.006 4.491 C1 #2 C2 #3 3 37 1 1.503 1.457 0.046 0.635 4.488 C1 #2 C7 #9 3 37 1 1.488 1.457 0.031 0.297 4.488 C2 #3 C3 #4 37 37 0 1.393 1.374 0.019 0.139 5.573 C2 #3 N2 #8 37 38 0 1.358 1.333 0.025 0.241 5.737 C3 #4 C4 #5 37 37 0 1.393 1.374 0.019 0.144 5.573 C3 #4 H1 #16 37 5 0 1.084 1.084 0.000 0.000 5.306 C4 #5 C5 #6 37 37 0 1.390 1.374 0.016 0.100 5.573 C4 #5 H2 #17 37 5 0 1.086 1.084 0.002 0.002 5.306 C5 #6 C6 #7 37 37 0 1.385 1.374 0.011 0.045 5.573 C5 #6 H3 #18 37 5 0 1.084 1.084 0.000 0.000 5.306 C6 #7 N2 #8 37 38 0 1.349 1.333 0.016 0.102 5.737 C6 #7 H4 #19 37 5 0 1.086 1.084 0.002 0.002 5.306 C7 #9 C8 #10 37 37 0 1.399 1.374 0.025 0.234 5.573 C7 #9 C12 #14 37 37 0 1.398 1.374 0.024 0.225 5.573 C8 #10 C9 #11 37 37 0 1.395 1.374 0.021 0.170 5.573 C8 #10 H5 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #11 C10 #12 37 37 0 1.397 1.374 0.023 0.194 5.573 C9 #11 H6 #21 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #12 C11 #13 37 37 0 1.396 1.374 0.022 0.192 5.573 C10 #12 H7 #22 37 5 0 1.087 1.084 0.003 0.005 5.306 C11 #13 C12 #14 37 37 0 1.395 1.374 0.021 0.163 5.573 C11 #13 H8 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C12 #14 H9 #24 37 5 0 1.087 1.084 0.003 0.003 5.306 O1 #15 H10 #25 6 21 0 0.975 0.972 0.003 0.004 7.794 TOTAL BOND STRAIN ENERGY = 3.0857 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 O1 3 9 6 0 112.764 106.872 5.892 1.152 1.579 N1 C1 #2 C2 9 3 37 1 119.064 119.569 -0.505 0.006 0.997 N1 C1 #2 C7 9 3 37 1 123.657 119.569 4.088 0.355 0.997 C2 C1 #2 C7 37 3 37 2 117.279 115.566 1.713 0.059 0.933 C1 C2 #3 C3 3 37 37 1 121.529 114.475 7.054 0.828 0.798 C1 C2 #3 N2 3 37 38 1 115.659 112.724 2.935 0.205 1.109 C3 C2 #3 N2 37 37 38 0 122.812 126.139 -3.327 0.148 0.596 C2 C3 #4 C4 37 37 37 0 118.514 119.977 -1.463 0.032 0.669 C2 C3 #4 H1 37 37 5 0 121.790 120.571 1.219 0.018 0.563 C4 C3 #4 H1 37 37 5 0 119.690 120.571 -0.881 0.010 0.563 C3 C4 #5 C5 37 37 37 0 119.402 119.977 -0.575 0.005 0.669 C3 C4 #5 H2 37 37 5 0 120.276 120.571 -0.295 0.001 0.563 C5 C4 #5 H2 37 37 5 0 120.321 120.571 -0.250 0.001 0.563 C4 C5 #6 C6 37 37 37 0 118.264 119.977 -1.713 0.044 0.669 C4 C5 #6 H3 37 37 5 0 121.129 120.571 0.558 0.004 0.563 C6 C5 #6 H3 37 37 5 0 120.607 120.571 0.036 0.000 0.563 C5 C6 #7 N2 37 37 38 0 123.789 126.139 -2.350 0.073 0.596 C5 C6 #7 H4 37 37 5 0 121.098 120.571 0.527 0.003 0.563 N2 C6 #7 H4 38 37 5 0 115.114 115.588 -0.474 0.003 0.693 C2 N2 #8 C6 37 38 37 0 117.219 115.406 1.813 0.077 1.085 C1 C7 #9 C8 3 37 37 1 119.660 114.475 5.185 0.453 0.798 C1 C7 #9 C12 3 37 37 1 119.727 114.475 5.252 0.465 0.798 C8 C7 #9 C12 37 37 37 0 120.599 119.977 0.622 0.006 0.669 C7 C8 #10 C9 37 37 37 0 119.514 119.977 -0.463 0.003 0.669 C7 C8 #10 H5 37 37 5 0 120.575 120.571 0.004 0.000 0.563 C9 C8 #10 H5 37 37 5 0 119.906 120.571 -0.665 0.005 0.563 C8 C9 #11 C10 37 37 37 0 120.024 119.977 0.047 0.000 0.669 C8 C9 #11 H6 37 37 5 0 119.995 120.571 -0.576 0.004 0.563 C10 C9 #11 H6 37 37 5 0 119.979 120.571 -0.592 0.004 0.563 C9 C10 #12 C11 37 37 37 0 120.289 119.977 0.312 0.001 0.669 C9 C10 #12 H7 37 37 5 0 119.865 120.571 -0.706 0.006 0.563 C11 C10 #12 H7 37 37 5 0 119.842 120.571 -0.729 0.007 0.563 C10 C11 #13 C12 37 37 37 0 119.988 119.977 0.011 0.000 0.669 C10 C11 #13 H8 37 37 5 0 120.052 120.571 -0.519 0.003 0.563 C12 C11 #13 H8 37 37 5 0 119.958 120.571 -0.613 0.005 0.563 C7 C12 #14 C11 37 37 37 0 119.585 119.977 -0.392 0.002 0.669 C7 C12 #14 H9 37 37 5 0 120.161 120.571 -0.410 0.002 0.563 C11 C12 #14 H9 37 37 5 0 120.250 120.571 -0.321 0.001 0.563 N1 O1 #15 H10 9 6 21 0 101.917 101.592 0.325 0.003 1.115 TOTAL ANGLE STRAIN ENERGY = 3.9948 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 O1 3 9 6 0 112.764 5.892 0.016 0.069 0.300 O1 N1 #1 C1 6 9 3 0 112.764 5.892 0.005 0.020 0.300 N1 C1 #2 C2 9 3 37 2 119.064 -0.505 0.016 -0.006 0.300 C2 C1 #2 N1 37 3 9 2 119.064 -0.505 0.046 -0.018 0.300 N1 C1 #2 C7 9 3 37 2 123.657 4.088 0.016 0.048 0.300 C7 C1 #2 N1 37 3 9 2 123.657 4.088 0.031 0.096 0.300 C2 C1 #2 C7 37 3 37 3 117.279 1.713 0.046 0.060 0.300 C7 C1 #2 C2 37 3 37 3 117.279 1.713 0.031 0.040 0.300 C1 C2 #3 C3 3 37 37 1 121.529 7.054 0.046 0.147 0.179 C3 C2 #3 C1 37 37 3 1 121.529 7.054 0.019 0.073 0.217 C1 C2 #3 N2 3 37 38 1 115.659 2.935 0.046 0.103 0.300 N2 C2 #3 C1 38 37 3 1 115.659 2.935 0.025 0.055 0.300 C3 C2 #3 N2 37 37 38 0 122.812 -3.327 0.019 0.067 -0.424 N2 C2 #3 C3 38 37 37 0 122.812 -3.327 0.025 0.096 -0.466 C2 C3 #4 C4 37 37 37 0 118.514 -1.463 0.019 0.029 -0.411 C4 C3 #4 C2 37 37 37 0 118.514 -1.463 0.019 0.029 -0.411 C2 C3 #4 H1 37 37 5 0 121.790 1.219 0.019 0.015 0.250 H1 C3 #4 C2 5 37 37 0 121.790 1.219 0.000 0.000 0.279 C4 C3 #4 H1 37 37 5 0 119.690 -0.881 0.019 -0.011 0.250 H1 C3 #4 C4 5 37 37 0 119.690 -0.881 0.000 0.000 0.279 C3 C4 #5 C5 37 37 37 0 119.402 -0.575 0.019 0.011 -0.411 C5 C4 #5 C3 37 37 37 0 119.402 -0.575 0.016 0.010 -0.411 C3 C4 #5 H2 37 37 5 0 120.276 -0.295 0.019 -0.004 0.250 H2 C4 #5 C3 5 37 37 0 120.276 -0.295 0.002 -0.001 0.279 C5 C4 #5 H2 37 37 5 0 120.321 -0.250 0.016 -0.003 0.250 H2 C4 #5 C5 5 37 37 0 120.321 -0.250 0.002 0.000 0.279 C4 C5 #6 C6 37 37 37 0 118.264 -1.713 0.016 0.028 -0.411 C6 C5 #6 C4 37 37 37 0 118.264 -1.713 0.011 0.019 -0.411 C4 C5 #6 H3 37 37 5 0 121.129 0.558 0.016 0.006 0.250 H3 C5 #6 C4 5 37 37 0 121.129 0.558 0.000 0.000 0.279 C6 C5 #6 H3 37 37 5 0 120.607 0.036 0.011 0.000 0.250 H3 C5 #6 C6 5 37 37 0 120.607 0.036 0.000 0.000 0.279 C5 C6 #7 N2 37 37 38 0 123.789 -2.350 0.011 0.027 -0.424 N2 C6 #7 C5 38 37 37 0 123.789 -2.350 0.016 0.044 -0.466 C5 C6 #7 H4 37 37 5 0 121.098 0.527 0.011 0.004 0.250 H4 C6 #7 C5 5 37 37 0 121.098 0.527 0.002 0.001 0.279 N2 C6 #7 H4 38 37 5 0 115.114 -0.474 0.016 -0.007 0.389 H4 C6 #7 N2 5 37 38 0 115.114 -0.474 0.002 -0.001 0.267 C2 N2 #8 C6 37 38 37 0 117.219 1.813 0.025 -0.039 -0.342 C6 N2 #8 C2 37 38 37 0 117.219 1.813 0.016 -0.025 -0.342 C1 C7 #9 C8 3 37 37 1 119.660 5.185 0.031 0.073 0.179 C8 C7 #9 C1 37 37 3 1 119.660 5.185 0.025 0.070 0.217 C1 C7 #9 C12 3 37 37 1 119.727 5.252 0.031 0.074 0.179 C12 C7 #9 C1 37 37 3 1 119.727 5.252 0.024 0.070 0.217 C8 C7 #9 C12 37 37 37 0 120.599 0.622 0.025 -0.016 -0.411 C12 C7 #9 C8 37 37 37 0 120.599 0.622 0.024 -0.016 -0.411 C7 C8 #10 C9 37 37 37 0 119.514 -0.463 0.025 0.012 -0.411 C9 C8 #10 C7 37 37 37 0 119.514 -0.463 0.021 0.010 -0.411 C7 C8 #10 H5 37 37 5 0 120.575 0.004 0.025 0.000 0.250 H5 C8 #10 C7 5 37 37 0 120.575 0.004 0.003 0.000 0.279 C9 C8 #10 H5 37 37 5 0 119.906 -0.665 0.021 -0.009 0.250 H5 C8 #10 C9 5 37 37 0 119.906 -0.665 0.003 -0.001 0.279 C8 C9 #11 C10 37 37 37 0 120.024 0.047 0.021 -0.001 -0.411 C10 C9 #11 C8 37 37 37 0 120.024 0.047 0.023 -0.001 -0.411 C8 C9 #11 H6 37 37 5 0 119.995 -0.576 0.021 -0.008 0.250 H6 C9 #11 C8 5 37 37 0 119.995 -0.576 0.003 -0.001 0.279 C10 C9 #11 H6 37 37 5 0 119.979 -0.592 0.023 -0.008 0.250 H6 C9 #11 C10 5 37 37 0 119.979 -0.592 0.003 -0.001 0.279 C9 C10 #12 C11 37 37 37 0 120.289 0.312 0.023 -0.007 -0.411 C11 C10 #12 C9 37 37 37 0 120.289 0.312 0.022 -0.007 -0.411 C9 C10 #12 H7 37 37 5 0 119.865 -0.706 0.023 -0.010 0.250 H7 C10 #12 C9 5 37 37 0 119.865 -0.706 0.003 -0.002 0.279 C11 C10 #12 H7 37 37 5 0 119.842 -0.729 0.022 -0.010 0.250 H7 C10 #12 C11 5 37 37 0 119.842 -0.729 0.003 -0.002 0.279 C10 C11 #13 C12 37 37 37 0 119.988 0.011 0.022 0.000 -0.411 C12 C11 #13 C10 37 37 37 0 119.988 0.011 0.021 0.000 -0.411 C10 C11 #13 H8 37 37 5 0 120.052 -0.519 0.022 -0.007 0.250 H8 C11 #13 C10 5 37 37 0 120.052 -0.519 0.003 -0.001 0.279 C12 C11 #13 H8 37 37 5 0 119.958 -0.613 0.021 -0.008 0.250 H8 C11 #13 C12 5 37 37 0 119.958 -0.613 0.003 -0.001 0.279 C7 C12 #14 C11 37 37 37 0 119.585 -0.392 0.024 0.010 -0.411 C11 C12 #14 C7 37 37 37 0 119.585 -0.392 0.021 0.008 -0.411 C7 C12 #14 H9 37 37 5 0 120.161 -0.410 0.024 -0.006 0.250 H9 C12 #14 C7 5 37 37 0 120.161 -0.410 0.003 -0.001 0.279 C11 C12 #14 H9 37 37 5 0 120.250 -0.321 0.021 -0.004 0.250 H9 C12 #14 C11 5 37 37 0 120.250 -0.321 0.003 -0.001 0.279 N1 O1 #15 H10 9 6 21 0 101.917 0.325 0.005 0.001 0.300 H10 O1 #15 N1 21 6 9 0 101.917 0.325 0.003 0.000 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1809 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 C2 C7 #9 9 3 37 37 0.000 0.000 0.130 N1 C1 C7 C2 #3 9 3 37 37 0.000 0.000 0.130 C2 C1 C7 N1 #1 37 3 37 9 0.000 0.000 0.130 C1 C2 C3 N2 #8 3 37 37 38 0.306 0.000 0.035 C1 C2 N2 C3 #4 3 37 38 37 -0.289 0.000 0.035 C3 C2 N2 C1 #2 37 37 38 3 0.310 0.000 0.035 C2 C3 C4 H1 #16 37 37 37 5 -0.753 0.000 0.015 C2 C3 H1 C4 #5 37 37 5 37 0.779 0.000 0.015 C4 C3 H1 C2 #3 37 37 5 37 -0.762 0.000 0.015 C3 C4 C5 H2 #17 37 37 37 5 -0.326 0.000 0.015 C3 C4 H2 C5 #6 37 37 5 37 0.329 0.000 0.015 C5 C4 H2 C3 #4 37 37 5 37 -0.329 0.000 0.015 C4 C5 C6 H3 #18 37 37 37 5 -0.251 0.000 0.015 C4 C5 H3 C6 #7 37 37 5 37 0.258 0.000 0.015 C6 C5 H3 C4 #5 37 37 5 37 -0.257 0.000 0.015 C5 C6 N2 H4 #19 37 37 38 5 0.000 0.000 0.046 C5 C6 H4 N2 #8 37 37 5 38 0.000 0.000 0.046 N2 C6 H4 C5 #6 38 37 5 37 0.000 0.000 0.046 C1 C7 C8 C12 #14 3 37 37 37 -1.213 0.001 0.027 C1 C7 C12 C8 #10 3 37 37 37 1.214 0.001 0.027 C8 C7 C12 C1 #2 37 37 37 3 -1.225 0.001 0.027 C7 C8 C9 H5 #20 37 37 37 5 -0.703 0.000 0.015 C7 C8 H5 C9 #11 37 37 5 37 0.710 0.000 0.015 C9 C8 H5 C7 #9 37 37 5 37 -0.705 0.000 0.015 C8 C9 C10 H6 #21 37 37 37 5 -0.444 0.000 0.015 C8 C9 H6 C10 #12 37 37 5 37 0.444 0.000 0.015 C10 C9 H6 C8 #10 37 37 5 37 -0.444 0.000 0.015 C9 C10 C11 H7 #22 37 37 37 5 -0.556 0.000 0.015 C9 C10 H7 C11 #13 37 37 5 37 0.553 0.000 0.015 C11 C10 H7 C9 #11 37 37 5 37 -0.553 0.000 0.015 C10 C11 C12 H8 #23 37 37 37 5 -0.433 0.000 0.015 C10 C11 H8 C12 #14 37 37 5 37 0.433 0.000 0.015 C12 C11 H8 C10 #12 37 37 5 37 -0.432 0.000 0.015 C7 C12 C11 H9 #24 37 37 37 5 0.525 0.000 0.015 C7 C12 H9 C11 #13 37 37 5 37 -0.528 0.000 0.015 C11 C12 H9 C7 #9 37 37 5 37 0.528 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0050 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 C2 #3 C3 9 3 37 37 1 151.451 0.571 0.000 2.500 0.000 N1 C1 #2 C2 #3 N2 9 3 37 38 1 -28.210 0.559 0.000 2.500 0.000 N1 C1 #2 C7 #9 C8 9 3 37 37 1 116.523 2.001 0.000 2.500 0.000 N1 C1 #2 C7 #9 C12 9 3 37 37 1 -64.874 2.049 0.000 2.500 0.000 C1 N1 #1 O1 #15 H10 3 9 6 21 0 -175.381 0.023 0.000 3.600 0.000 C1 C2 #3 C3 #4 C4 3 37 37 37 0 -179.930 0.000 0.000 7.000 0.000 C1 C2 #3 C3 #4 H1 3 37 37 5 0 -0.816 0.001 0.000 7.000 0.000 C1 C2 #3 N2 #8 C6 3 37 38 37 0 179.786 0.000 0.000 7.000 0.000 C1 C7 #9 C8 #10 C9 3 37 37 37 0 178.242 0.007 0.000 7.000 0.000 C1 C7 #9 C8 #10 H5 3 37 37 5 0 -2.574 0.014 0.000 7.000 0.000 C1 C7 #9 C12 #14 C11 3 37 37 37 0 -178.245 0.007 0.000 7.000 0.000 C1 C7 #9 C12 #14 H9 3 37 37 5 0 2.363 0.012 0.000 7.000 0.000 C2 C1 #2 N1 #1 O1 37 3 9 6 0 178.095 0.018 0.000 16.000 0.000 C2 C1 #2 C7 #9 C8 37 3 37 37 1 -63.487 2.002 0.000 2.500 0.000 C2 C1 #2 C7 #9 C12 37 3 37 37 1 115.116 2.050 0.000 2.500 0.000 C2 C3 #4 C4 #5 C5 37 37 37 37 0 0.187 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #5 H2 37 37 37 5 0 179.809 0.000 0.000 7.000 0.000 C2 N2 #8 C6 #7 C5 37 38 37 37 0 0.143 0.000 0.000 7.000 0.000 C2 N2 #8 C6 #7 H4 37 38 37 5 0 -179.811 0.000 0.000 7.000 0.000 C3 C2 #3 C1 #2 C7 37 37 3 37 1 -28.540 0.571 0.000 2.500 0.000 C3 C2 #3 N2 #8 C6 37 37 38 37 0 0.130 0.000 0.000 7.000 0.000 C3 C4 #5 C5 #6 C6 37 37 37 37 0 0.062 0.000 0.000 7.000 0.000 C3 C4 #5 C5 #6 H3 37 37 37 5 0 179.769 0.000 0.000 7.000 0.000 C4 C3 #4 C2 #3 N2 37 37 37 38 0 -0.294 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 N2 37 37 37 38 0 -0.239 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 H4 37 37 37 5 0 179.713 0.000 0.000 7.000 0.000 C5 C4 #5 C3 #4 H1 37 37 37 5 0 -178.946 0.002 0.000 7.000 0.000 C6 C5 #6 C4 #5 H2 37 37 37 5 0 -179.560 0.000 0.000 7.000 0.000 N2 C2 #3 C1 #2 C7 38 37 3 37 1 151.799 0.558 0.000 2.500 0.000 N2 C2 #3 C3 #4 H1 38 37 37 5 0 178.820 0.003 0.000 7.000 0.000 N2 C6 #7 C5 #6 H3 38 37 37 5 0 -179.947 0.000 0.000 7.000 0.000 C7 C1 #2 N1 #1 O1 37 3 9 6 0 -1.915 0.018 0.000 16.000 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 0.055 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H6 37 37 37 5 0 179.543 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 C10 37 37 37 37 0 -0.048 0.000 0.000 7.000 0.000 C7 C12 #14 C11 #13 H8 37 37 37 5 0 -179.549 0.000 0.000 7.000 0.000 C8 C7 #9 C12 #14 C11 37 37 37 37 0 0.345 0.000 0.000 7.000 0.000 C8 C7 #9 C12 #14 H9 37 37 37 5 0 -179.048 0.002 0.000 7.000 0.000 C8 C9 #11 C10 #12 C11 37 37 37 37 0 0.240 0.000 0.000 7.000 0.000 C8 C9 #11 C10 #12 H7 37 37 37 5 0 179.599 0.000 0.000 7.000 0.000 C9 C8 #10 C7 #9 C12 37 37 37 37 0 -0.349 0.000 0.000 7.000 0.000 C9 C10 #12 C11 #13 C12 37 37 37 37 0 -0.243 0.000 0.000 7.000 0.000 C9 C10 #12 C11 #13 H8 37 37 37 5 0 179.257 0.001 0.000 7.000 0.000 C10 C9 #11 C8 #10 H5 37 37 37 5 0 -179.134 0.002 0.000 7.000 0.000 C10 C11 #13 C12 #14 H9 37 37 37 5 0 179.344 0.001 0.000 7.000 0.000 C11 C10 #12 C9 #11 H6 37 37 37 5 0 -179.248 0.001 0.000 7.000 0.000 C12 C7 #9 C8 #10 H5 37 37 37 5 0 178.835 0.003 0.000 7.000 0.000 C12 C11 #13 C10 #12 H7 37 37 37 5 0 -179.603 0.000 0.000 7.000 0.000 H1 C3 #4 C4 #5 H2 5 37 37 5 0 0.676 0.001 0.000 7.000 0.000 H2 C4 #5 C5 #6 H3 5 37 37 5 0 0.147 0.000 0.000 7.000 0.000 H3 C5 #6 C6 #7 H4 5 37 37 5 0 0.004 0.000 0.000 7.000 0.000 H5 C8 #10 C9 #11 H6 5 37 37 5 0 0.354 0.000 0.000 7.000 0.000 H6 C9 #11 C10 #12 H7 5 37 37 5 0 0.111 0.000 0.000 7.000 0.000 H7 C10 #12 C11 #13 H8 5 37 37 5 0 -0.102 0.000 0.000 7.000 0.000 H8 C11 #13 C12 #14 H9 5 37 37 5 0 -0.156 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 10.4805 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 93.625 33.197 61.815 -28.618 50.009 10.420 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #4 N1 #1 3.648 -0.028 0.220 -0.248 5.183 4.015 0.066 C4 #5 C1 #2 3.791 -0.045 0.177 -0.222 -2.700 4.095 0.067 C5 #6 C1 #2 4.243 -0.064 0.042 -0.106 -3.221 4.095 0.067 C5 #6 C2 #3 2.741 4.769 6.864 -2.096 -5.304 4.193 0.068 C6 #7 N1 #1 4.117 -0.065 0.048 -0.113 -6.541 4.015 0.066 C6 #7 C1 #2 3.664 -0.009 0.268 -0.277 2.979 4.095 0.067 C6 #7 C3 #4 2.730 4.949 7.099 -2.149 -2.150 4.193 0.068 N2 #8 N1 #1 2.787 1.318 2.323 -1.005 27.922 3.762 0.072 N2 #8 C4 #5 2.795 2.326 3.639 -1.313 8.141 3.995 0.065 C7 #9 C3 #4 2.982 2.015 3.242 -1.227 -1.062 4.193 0.068 C7 #9 C4 #5 4.352 -0.064 0.042 -0.106 -0.975 4.193 0.068 C7 #9 C6 #7 4.824 -0.043 0.011 -0.054 0.940 4.193 0.068 C7 #9 N2 #8 3.714 -0.047 0.164 -0.211 -3.536 3.995 0.065 C8 #10 N1 #1 3.503 0.035 0.358 -0.323 5.394 4.015 0.066 C8 #10 C2 #3 3.170 0.951 1.782 -0.830 -4.597 4.193 0.068 C8 #10 C3 #4 3.406 0.305 0.828 -0.523 2.162 4.193 0.068 C8 #10 C4 #5 4.608 -0.053 0.020 -0.073 1.604 4.193 0.068 C8 #10 N2 #8 4.210 -0.060 0.033 -0.093 7.249 3.995 0.065 C9 #11 C1 #2 3.775 -0.042 0.186 -0.228 -2.711 4.095 0.067 C9 #11 C2 #3 4.461 -0.060 0.030 -0.090 -4.375 4.193 0.068 C9 #11 C3 #4 4.440 -0.061 0.032 -0.093 1.664 4.193 0.068 C10 #12 C1 #2 4.271 -0.063 0.039 -0.102 -3.200 4.095 0.067 C10 #12 C7 #9 2.783 4.127 6.029 -1.903 -1.137 4.193 0.068 C11 #13 N1 #1 4.482 -0.049 0.016 -0.064 5.638 4.015 0.066 C11 #13 C1 #2 3.775 -0.042 0.186 -0.227 -2.711 4.095 0.067 C11 #13 C2 #3 4.767 -0.046 0.013 -0.058 -4.097 4.193 0.068 C11 #13 C3 #4 4.736 -0.047 0.014 -0.061 1.561 4.193 0.068 C11 #13 C8 #10 2.799 3.905 5.740 -1.835 1.967 4.193 0.068 C12 #14 N1 #1 3.158 0.521 1.151 -0.630 5.973 4.015 0.066 C12 #14 C2 #3 3.589 0.085 0.458 -0.373 -4.068 4.193 0.068 C12 #14 C3 #4 3.786 -0.021 0.243 -0.264 1.948 4.193 0.068 C12 #14 C9 #11 2.798 3.919 5.759 -1.839 1.968 4.193 0.068 O1 #15 C2 #3 3.664 -0.046 0.154 -0.200 -8.953 3.936 0.063 O1 #15 N2 #8 4.152 -0.049 0.014 -0.063 16.513 3.652 0.073 O1 #15 C7 #9 2.673 3.043 4.563 -1.521 -2.657 3.936 0.063 O1 #15 C8 #10 3.666 -0.046 0.153 -0.199 4.517 3.936 0.063 O1 #15 C11 #13 4.112 -0.058 0.036 -0.094 4.034 3.936 0.063 O1 #15 C12 #14 2.978 0.869 1.633 -0.764 5.544 3.936 0.063 H1 #16 C1 #2 2.774 0.336 0.651 -0.315 3.673 3.633 0.027 H1 #16 C5 #6 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H1 #16 C6 #7 3.814 -0.025 0.023 -0.047 2.063 3.793 0.025 H1 #16 N2 #8 3.398 -0.032 0.039 -0.071 -6.718 3.450 0.032 H1 #16 C7 #9 2.701 0.719 1.160 -0.441 1.561 3.793 0.025 H1 #16 C8 #10 3.121 0.086 0.260 -0.174 -2.356 3.793 0.025 H1 #16 C9 #11 3.888 -0.024 0.018 -0.042 -1.897 3.793 0.025 H1 #16 C11 #13 3.959 -0.023 0.014 -0.037 -1.864 3.793 0.025 H1 #16 C12 #14 3.209 0.044 0.190 -0.146 -2.293 3.793 0.025 H2 #17 C2 #3 3.386 -0.002 0.101 -0.103 4.307 3.793 0.025 H2 #17 C6 #7 3.374 0.000 0.105 -0.105 1.746 3.793 0.025 H2 #17 H1 #16 2.478 0.055 0.195 -0.140 2.217 2.970 0.022 H3 #18 C2 #3 3.825 -0.024 0.022 -0.047 5.093 3.793 0.025 H3 #18 C3 #4 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H3 #18 N2 #8 3.382 -0.032 0.041 -0.073 -6.748 3.450 0.032 H3 #18 H2 #17 2.499 0.045 0.177 -0.133 2.198 2.970 0.022 H4 #19 C2 #3 3.273 0.023 0.151 -0.128 4.454 3.793 0.025 H4 #19 C3 #4 3.815 -0.024 0.023 -0.047 -1.933 3.793 0.025 H4 #19 C4 #5 3.380 -0.001 0.103 -0.104 -1.634 3.793 0.025 H4 #19 H3 #18 2.498 0.045 0.178 -0.133 2.199 2.970 0.022 H5 #20 N1 #1 3.667 -0.029 0.016 -0.045 -6.874 3.489 0.031 H5 #20 C1 #2 2.712 0.454 0.818 -0.364 3.754 3.633 0.027 H5 #20 C2 #3 3.067 0.121 0.316 -0.195 6.332 3.793 0.025 H5 #20 C3 #4 3.423 -0.007 0.088 -0.096 -2.151 3.793 0.025 H5 #20 C10 #12 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H5 #20 C11 #13 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H5 #20 C12 #14 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H6 #21 C7 #9 3.401 -0.004 0.096 -0.100 0.933 3.793 0.025 H6 #21 C11 #13 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H6 #21 C12 #14 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H6 #21 H5 #20 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H7 #22 C7 #9 3.870 -0.024 0.019 -0.043 1.095 3.793 0.025 H7 #22 C8 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H7 #22 C12 #14 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H7 #22 H6 #21 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H8 #23 C7 #9 3.400 -0.004 0.096 -0.100 0.933 3.793 0.025 H8 #23 C8 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H8 #23 C9 #11 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H8 #23 H7 #22 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H9 #24 N1 #1 3.055 0.013 0.161 -0.148 -8.230 3.489 0.031 H9 #24 C1 #2 2.706 0.468 0.838 -0.370 3.763 3.633 0.027 H9 #24 C2 #3 3.791 -0.025 0.025 -0.049 5.137 3.793 0.025 H9 #24 C3 #4 4.063 -0.021 0.010 -0.031 -1.817 3.793 0.025 H9 #24 C8 #10 3.414 -0.006 0.091 -0.098 -1.618 3.793 0.025 H9 #24 C9 #11 3.885 -0.024 0.018 -0.042 -1.899 3.793 0.025 H9 #24 C10 #12 3.404 -0.005 0.095 -0.100 -1.622 3.793 0.025 H9 #24 O1 #15 2.850 0.042 0.234 -0.192 -5.788 3.325 0.035 H9 #24 H8 #23 2.485 0.052 0.189 -0.137 2.211 2.970 0.022 H10 #25 C1 #2 3.014 -0.017 0.102 -0.118 9.026 3.299 0.033 H10 #25 C7 #9 3.631 -0.027 0.014 -0.041 3.111 3.403 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,6-DIHYDROXY-2,6-DIMETHYL-2,6-DISILA-1-OXACYCLOHEXANE 981051422 New Structure Name/Conformational Index: VEYBIK RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 3 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI SI2 #2 SI O1 #3 -O- O2 #4 -O- O3 #5 -O- C1 #6 CR C2 #7 CR C3 #8 CR C4 #9 CR C5 #10 CR H1 #11 HO H2 #12 HO H3 #13 HC H4 #14 HC H9 #15 HC H10 #16 HC H11 #17 HC H12 #18 HC H13 #19 HC H14 #20 HC H15 #21 HC H16 #22 HC H17 #23 HC H18 #24 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 SI2 #2 19 O1 #3 6 O2 #4 6 O3 #5 6 C1 #6 1 C2 #7 1 C3 #8 1 C4 #9 1 C5 #10 1 H1 #11 21 H2 #12 21 H3 #13 5 H4 #14 5 H9 #15 5 H10 #16 5 H11 #17 5 H12 #18 5 H13 #19 5 H14 #20 5 H15 #21 5 H16 #22 5 H17 #23 5 H18 #24 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 SI2 #2 0.000 O1 #3 0.000 O2 #4 0.000 O3 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 H1 #11 0.000 H2 #12 0.000 H3 #13 0.000 H4 #14 0.000 H9 #15 0.000 H10 #16 0.000 H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 H14 #20 0.000 H15 #21 0.000 H16 #22 0.000 H17 #23 0.000 H18 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.756 SI2 #2 0.756 O1 #3 -0.595 O2 #4 -0.697 O3 #5 -0.697 C1 #6 -0.081 C2 #7 0.000 C3 #8 -0.081 C4 #9 -0.081 C5 #10 -0.081 H1 #11 0.400 H2 #12 0.400 H3 #13 0.000 H4 #14 0.000 H9 #15 0.000 H10 #16 0.000 H11 #17 0.000 H12 #18 0.000 H13 #19 0.000 H14 #20 0.000 H15 #21 0.000 H16 #22 0.000 H17 #23 0.000 H18 #24 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -63.59483 Bond Stretching 4.10299 Angle Bending 8.23626 Out-of-Plane Bending 0.00000 Stretch-Bend -5.92123 Bond Torsion Rotatable Bonds -1.21096 Ring Bonds -3.18532 Total Torsion -4.39628 Nonbonded vdW Repulsion 15.24304 vdW Attraction -12.18827 Net vdW 3.05478 Electrostatic -68.67135 RMS gradient = 2.36E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 O1 #3 19 6 0 1.682 1.660 0.022 0.162 4.661 SI1 #1 O2 #4 19 6 0 1.663 1.660 0.003 0.004 4.661 SI1 #1 C1 #6 19 1 0 1.917 1.830 0.087 1.321 2.866 SI1 #1 C4 #9 19 1 0 1.866 1.830 0.036 0.247 2.866 SI2 #2 O1 #3 19 6 0 1.682 1.660 0.022 0.158 4.661 SI2 #2 O3 #5 19 6 0 1.665 1.660 0.005 0.008 4.661 SI2 #2 C3 #8 19 1 0 1.918 1.830 0.088 1.346 2.866 SI2 #2 C5 #10 19 1 0 1.862 1.830 0.032 0.202 2.866 O2 #4 H1 #11 6 21 0 0.970 0.972 -0.002 0.002 7.794 O3 #5 H2 #12 6 21 0 0.970 0.972 -0.002 0.002 7.794 C1 #6 C2 #7 1 1 0 1.541 1.508 0.033 0.313 4.258 C1 #6 H3 #13 1 5 0 1.096 1.093 0.003 0.004 4.766 C1 #6 H4 #14 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #7 C3 #8 1 1 0 1.541 1.508 0.033 0.311 4.258 C2 #7 H9 #15 1 5 0 1.098 1.093 0.005 0.008 4.766 C2 #7 H10 #16 1 5 0 1.097 1.093 0.004 0.006 4.766 C3 #8 H11 #17 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #8 H12 #18 1 5 0 1.096 1.093 0.003 0.002 4.766 C4 #9 H13 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #9 H14 #20 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #9 H15 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #10 H16 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #10 H17 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #10 H18 #24 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 4.1030 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 SI1 #1 O2 6 19 6 0 107.169 111.280 -4.111 0.401 1.051 O1 SI1 #1 C1 6 19 1 0 106.625 113.958 -7.333 0.963 0.777 O1 SI1 #1 C4 6 19 1 0 110.874 113.958 -3.084 0.166 0.777 O2 SI1 #1 C1 6 19 1 0 111.325 113.958 -2.633 0.120 0.777 O2 SI1 #1 C4 6 19 1 0 111.536 113.958 -2.422 0.102 0.777 C1 SI1 #1 C4 1 19 1 0 109.194 113.339 -4.145 0.239 0.616 O1 SI2 #2 O3 6 19 6 0 106.671 111.280 -4.609 0.505 1.051 O1 SI2 #2 C3 6 19 1 0 106.713 113.958 -7.245 0.939 0.777 O1 SI2 #2 C5 6 19 1 0 111.607 113.958 -2.351 0.096 0.777 O3 SI2 #2 C3 6 19 1 0 110.736 113.958 -3.222 0.181 0.777 O3 SI2 #2 C5 6 19 1 0 111.435 113.958 -2.523 0.110 0.777 C3 SI2 #2 C5 1 19 1 0 109.554 113.339 -3.785 0.199 0.616 SI1 O1 #3 SI2 19 6 19 0 130.111 141.096 -10.985 1.829 0.642 SI1 O2 #4 H1 19 6 21 0 115.134 118.204 -3.070 0.126 0.597 SI2 O3 #5 H2 19 6 21 0 115.328 118.204 -2.876 0.110 0.597 SI1 C1 #6 C2 19 1 1 0 114.248 115.436 -1.188 0.024 0.755 SI1 C1 #6 H3 19 1 5 0 107.998 113.195 -5.197 0.276 0.450 SI1 C1 #6 H4 19 1 5 0 108.062 113.195 -5.133 0.269 0.450 C2 C1 #6 H3 1 1 5 0 109.425 110.549 -1.124 0.018 0.636 C2 C1 #6 H4 1 1 5 0 109.573 110.549 -0.976 0.013 0.636 H3 C1 #6 H4 5 1 5 0 107.298 108.836 -1.538 0.027 0.516 C1 C2 #7 C3 1 1 1 0 113.625 109.608 4.017 0.293 0.851 C1 C2 #7 H9 1 1 5 0 110.019 110.549 -0.530 0.004 0.636 C1 C2 #7 H10 1 1 5 0 108.170 110.549 -2.379 0.080 0.636 C3 C2 #7 H9 1 1 5 0 109.979 110.549 -0.570 0.005 0.636 C3 C2 #7 H10 1 1 5 0 108.154 110.549 -2.395 0.081 0.636 H9 C2 #7 H10 5 1 5 0 106.620 108.836 -2.216 0.056 0.516 SI2 C3 #8 C2 19 1 1 0 114.453 115.436 -0.983 0.016 0.755 SI2 C3 #8 H11 19 1 5 0 108.014 113.195 -5.181 0.274 0.450 SI2 C3 #8 H12 19 1 5 0 107.923 113.195 -5.272 0.284 0.450 C2 C3 #8 H11 1 1 5 0 109.362 110.549 -1.187 0.020 0.636 C2 C3 #8 H12 1 1 5 0 109.536 110.549 -1.013 0.014 0.636 H11 C3 #8 H12 5 1 5 0 107.306 108.836 -1.530 0.027 0.516 SI1 C4 #9 H13 19 1 5 0 110.779 113.195 -2.416 0.059 0.450 SI1 C4 #9 H14 19 1 5 0 110.833 113.195 -2.362 0.056 0.450 SI1 C4 #9 H15 19 1 5 0 110.906 113.195 -2.289 0.053 0.450 H13 C4 #9 H14 5 1 5 0 108.082 108.836 -0.754 0.006 0.516 H13 C4 #9 H15 5 1 5 0 108.045 108.836 -0.791 0.007 0.516 H14 C4 #9 H15 5 1 5 0 108.080 108.836 -0.756 0.007 0.516 SI2 C5 #10 H16 19 1 5 0 110.907 113.195 -2.288 0.052 0.450 SI2 C5 #10 H17 19 1 5 0 110.858 113.195 -2.337 0.055 0.450 SI2 C5 #10 H18 19 1 5 0 110.902 113.195 -2.293 0.053 0.450 H16 C5 #10 H17 5 1 5 0 107.996 108.836 -0.840 0.008 0.516 H16 C5 #10 H18 5 1 5 0 108.036 108.836 -0.800 0.007 0.516 H17 C5 #10 H18 5 1 5 0 108.019 108.836 -0.817 0.008 0.516 TOTAL ANGLE STRAIN ENERGY = 8.2363 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 SI1 #1 O2 6 19 6 0 107.169 -4.111 0.022 -0.070 0.300 O2 SI1 #1 O1 6 19 6 0 107.169 -4.111 0.003 -0.010 0.300 O1 SI1 #1 C1 6 19 1 0 106.625 -7.333 0.022 -0.124 0.300 C1 SI1 #1 O1 1 19 6 0 106.625 -7.333 0.087 -0.482 0.300 O1 SI1 #1 C4 6 19 1 0 110.874 -3.084 0.022 -0.052 0.300 C4 SI1 #1 O1 1 19 6 0 110.874 -3.084 0.036 -0.083 0.300 O2 SI1 #1 C1 6 19 1 0 111.325 -2.633 0.003 -0.007 0.300 C1 SI1 #1 O2 1 19 6 0 111.325 -2.633 0.087 -0.173 0.300 O2 SI1 #1 C4 6 19 1 0 111.536 -2.422 0.003 -0.006 0.300 C4 SI1 #1 O2 1 19 6 0 111.536 -2.422 0.036 -0.066 0.300 C1 SI1 #1 C4 1 19 1 0 109.194 -4.145 0.087 -0.272 0.300 C4 SI1 #1 C1 1 19 1 0 109.194 -4.145 0.036 -0.112 0.300 O1 SI2 #2 O3 6 19 6 0 106.671 -4.609 0.022 -0.077 0.300 O3 SI2 #2 O1 6 19 6 0 106.671 -4.609 0.005 -0.017 0.300 O1 SI2 #2 C3 6 19 1 0 106.713 -7.245 0.022 -0.121 0.300 C3 SI2 #2 O1 1 19 6 0 106.713 -7.245 0.088 -0.481 0.300 O1 SI2 #2 C5 6 19 1 0 111.607 -2.351 0.022 -0.039 0.300 C5 SI2 #2 O1 1 19 6 0 111.607 -2.351 0.032 -0.057 0.300 O3 SI2 #2 C3 6 19 1 0 110.736 -3.222 0.005 -0.012 0.300 C3 SI2 #2 O3 1 19 6 0 110.736 -3.222 0.088 -0.214 0.300 O3 SI2 #2 C5 6 19 1 0 111.435 -2.523 0.005 -0.009 0.300 C5 SI2 #2 O3 1 19 6 0 111.435 -2.523 0.032 -0.061 0.300 C3 SI2 #2 C5 1 19 1 0 109.554 -3.785 0.088 -0.251 0.300 C5 SI2 #2 C3 1 19 1 0 109.554 -3.785 0.032 -0.092 0.300 SI1 O1 #3 SI2 19 6 19 0 130.111 -10.985 0.022 -0.310 0.500 SI2 O1 #3 SI1 19 6 19 0 130.111 -10.985 0.022 -0.306 0.500 SI1 O2 #4 H1 19 6 21 0 115.134 -3.070 0.003 -0.009 0.350 H1 O2 #4 SI1 21 6 19 0 115.134 -3.070 -0.002 0.001 0.050 SI2 O3 #5 H2 19 6 21 0 115.328 -2.876 0.005 -0.012 0.350 H2 O3 #5 SI2 21 6 19 0 115.328 -2.876 -0.002 0.001 0.050 SI1 C1 #6 C2 19 1 1 0 114.248 -1.188 0.087 -0.130 0.500 C2 C1 #6 SI1 1 1 19 0 114.248 -1.188 0.033 -0.030 0.300 SI1 C1 #6 H3 19 1 5 0 107.998 -5.197 0.087 -0.398 0.350 H3 C1 #6 SI1 5 1 19 0 107.998 -5.197 0.003 -0.002 0.050 SI1 C1 #6 H4 19 1 5 0 108.062 -5.133 0.087 -0.393 0.350 H4 C1 #6 SI1 5 1 19 0 108.062 -5.133 0.003 -0.002 0.050 C2 C1 #6 H3 1 1 5 0 109.425 -1.124 0.033 -0.021 0.227 H3 C1 #6 C2 5 1 1 0 109.425 -1.124 0.003 -0.001 0.070 C2 C1 #6 H4 1 1 5 0 109.573 -0.976 0.033 -0.018 0.227 H4 C1 #6 C2 5 1 1 0 109.573 -0.976 0.003 0.000 0.070 H3 C1 #6 H4 5 1 5 0 107.298 -1.538 0.003 -0.001 0.115 H4 C1 #6 H3 5 1 5 0 107.298 -1.538 0.003 -0.001 0.115 C1 C2 #7 C3 1 1 1 0 113.625 4.017 0.033 0.069 0.206 C3 C2 #7 C1 1 1 1 0 113.625 4.017 0.033 0.068 0.206 C1 C2 #7 H9 1 1 5 0 110.019 -0.530 0.033 -0.010 0.227 H9 C2 #7 C1 5 1 1 0 110.019 -0.530 0.005 0.000 0.070 C1 C2 #7 H10 1 1 5 0 108.170 -2.379 0.033 -0.045 0.227 H10 C2 #7 C1 5 1 1 0 108.170 -2.379 0.004 -0.002 0.070 C3 C2 #7 H9 1 1 5 0 109.979 -0.570 0.033 -0.011 0.227 H9 C2 #7 C3 5 1 1 0 109.979 -0.570 0.005 0.000 0.070 C3 C2 #7 H10 1 1 5 0 108.154 -2.395 0.033 -0.045 0.227 H10 C2 #7 C3 5 1 1 0 108.154 -2.395 0.004 -0.002 0.070 H9 C2 #7 H10 5 1 5 0 106.620 -2.216 0.005 -0.003 0.115 H10 C2 #7 H9 5 1 5 0 106.620 -2.216 0.004 -0.003 0.115 SI2 C3 #8 C2 19 1 1 0 114.453 -0.983 0.088 -0.109 0.500 C2 C3 #8 SI2 1 1 19 0 114.453 -0.983 0.033 -0.024 0.300 SI2 C3 #8 H11 19 1 5 0 108.014 -5.181 0.088 -0.401 0.350 H11 C3 #8 SI2 5 1 19 0 108.014 -5.181 0.003 -0.002 0.050 SI2 C3 #8 H12 19 1 5 0 107.923 -5.272 0.088 -0.408 0.350 H12 C3 #8 SI2 5 1 19 0 107.923 -5.272 0.003 -0.002 0.050 C2 C3 #8 H11 1 1 5 0 109.362 -1.187 0.033 -0.022 0.227 H11 C3 #8 C2 5 1 1 0 109.362 -1.187 0.003 -0.001 0.070 C2 C3 #8 H12 1 1 5 0 109.536 -1.013 0.033 -0.019 0.227 H12 C3 #8 C2 5 1 1 0 109.536 -1.013 0.003 0.000 0.070 H11 C3 #8 H12 5 1 5 0 107.306 -1.530 0.003 -0.001 0.115 H12 C3 #8 H11 5 1 5 0 107.306 -1.530 0.003 -0.001 0.115 SI1 C4 #9 H13 19 1 5 0 110.779 -2.416 0.036 -0.076 0.350 H13 C4 #9 SI1 5 1 19 0 110.779 -2.416 0.001 0.000 0.050 SI1 C4 #9 H14 19 1 5 0 110.833 -2.362 0.036 -0.075 0.350 H14 C4 #9 SI1 5 1 19 0 110.833 -2.362 0.001 0.000 0.050 SI1 C4 #9 H15 19 1 5 0 110.906 -2.289 0.036 -0.072 0.350 H15 C4 #9 SI1 5 1 19 0 110.906 -2.289 0.001 0.000 0.050 H13 C4 #9 H14 5 1 5 0 108.082 -0.754 0.001 0.000 0.115 H14 C4 #9 H13 5 1 5 0 108.082 -0.754 0.001 0.000 0.115 H13 C4 #9 H15 5 1 5 0 108.045 -0.791 0.001 0.000 0.115 H15 C4 #9 H13 5 1 5 0 108.045 -0.791 0.001 0.000 0.115 H14 C4 #9 H15 5 1 5 0 108.080 -0.756 0.001 0.000 0.115 H15 C4 #9 H14 5 1 5 0 108.080 -0.756 0.001 0.000 0.115 SI2 C5 #10 H16 19 1 5 0 110.907 -2.288 0.032 -0.065 0.350 H16 C5 #10 SI2 5 1 19 0 110.907 -2.288 0.001 0.000 0.050 SI2 C5 #10 H17 19 1 5 0 110.858 -2.337 0.032 -0.066 0.350 H17 C5 #10 SI2 5 1 19 0 110.858 -2.337 0.001 0.000 0.050 SI2 C5 #10 H18 19 1 5 0 110.902 -2.293 0.032 -0.065 0.350 H18 C5 #10 SI2 5 1 19 0 110.902 -2.293 0.001 0.000 0.050 H16 C5 #10 H17 5 1 5 0 107.996 -0.840 0.001 0.000 0.115 H17 C5 #10 H16 5 1 5 0 107.996 -0.840 0.001 0.000 0.115 H16 C5 #10 H18 5 1 5 0 108.036 -0.800 0.001 0.000 0.115 H18 C5 #10 H16 5 1 5 0 108.036 -0.800 0.001 0.000 0.115 H17 C5 #10 H18 5 1 5 0 108.019 -0.817 0.001 0.000 0.115 H18 C5 #10 H17 5 1 5 0 108.019 -0.817 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -5.9212 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ SI1 O1 #3 SI2 #2 O3 19 6 19 6 0 100.103 0.113 0.000 0.000 0.150 SI1 O1 #3 SI2 #2 C3 19 6 19 1 0 -18.310 0.118 0.000 0.000 0.150 SI1 O1 #3 SI2 #2 C5 19 6 19 1 0 -137.965 0.119 0.000 0.000 0.150 SI1 C1 #6 C2 #7 C3 19 1 1 1 0 63.819 0.003 0.000 0.000 0.300 SI1 C1 #6 C2 #7 H9 19 1 1 5 0 -59.980 0.000 0.000 0.000 0.300 SI1 C1 #6 C2 #7 H10 19 1 1 5 0 -176.083 0.003 0.000 0.000 0.300 SI2 O1 #3 SI1 #1 O2 19 6 19 6 0 138.075 0.119 0.000 0.000 0.150 SI2 O1 #3 SI1 #1 C1 19 6 19 1 0 18.769 0.117 0.000 0.000 0.150 SI2 O1 #3 SI1 #1 C4 19 6 19 1 0 -99.987 0.112 0.000 0.000 0.150 SI2 C3 #8 C2 #7 C1 19 1 1 1 0 -63.280 0.002 0.000 0.000 0.300 SI2 C3 #8 C2 #7 H9 19 1 1 5 0 60.541 0.000 0.000 0.000 0.300 SI2 C3 #8 C2 #7 H10 19 1 1 5 0 176.613 0.002 0.000 0.000 0.300 O1 SI1 #1 O2 #4 H1 6 19 6 21 0 41.586 0.032 0.000 0.000 0.150 O1 SI1 #1 C1 #6 C2 6 19 1 1 0 -37.863 0.045 0.000 0.000 0.150 O1 SI1 #1 C1 #6 H3 6 19 1 5 0 84.133 0.061 0.000 0.000 0.176 O1 SI1 #1 C1 #6 H4 6 19 1 5 0 -160.095 0.044 0.000 0.000 0.176 O1 SI1 #1 C4 #9 H13 6 19 1 5 0 -60.570 0.000 0.000 0.000 0.176 O1 SI1 #1 C4 #9 H14 6 19 1 5 0 179.458 0.000 0.000 0.000 0.176 O1 SI1 #1 C4 #9 H15 6 19 1 5 0 59.405 0.000 0.000 0.000 0.176 O1 SI2 #2 O3 #5 H2 6 19 6 21 0 50.752 0.009 0.000 0.000 0.150 O1 SI2 #2 C3 #8 C2 6 19 1 1 0 36.853 0.049 0.000 0.000 0.150 O1 SI2 #2 C3 #8 H11 6 19 1 5 0 -85.210 0.066 0.000 0.000 0.176 O1 SI2 #2 C3 #8 H12 6 19 1 5 0 159.072 0.048 0.000 0.000 0.176 O1 SI2 #2 C5 #10 H16 6 19 1 5 0 59.440 0.000 0.000 0.000 0.176 O1 SI2 #2 C5 #10 H17 6 19 1 5 0 -60.525 0.000 0.000 0.000 0.176 O1 SI2 #2 C5 #10 H18 6 19 1 5 0 179.485 0.000 0.000 0.000 0.176 O2 SI1 #1 C1 #6 C2 6 19 1 1 0 -154.432 0.058 0.000 0.000 0.150 O2 SI1 #1 C1 #6 H3 6 19 1 5 0 -32.436 0.077 0.000 0.000 0.176 O2 SI1 #1 C1 #6 H4 6 19 1 5 0 83.336 0.058 0.000 0.000 0.176 O2 SI1 #1 C4 #9 H13 6 19 1 5 0 58.779 0.000 0.000 0.000 0.176 O2 SI1 #1 C4 #9 H14 6 19 1 5 0 -61.193 0.000 0.000 0.000 0.176 O2 SI1 #1 C4 #9 H15 6 19 1 5 0 178.754 0.000 0.000 0.000 0.176 O3 SI2 #2 C3 #8 C2 6 19 1 1 0 -78.866 0.034 0.000 0.000 0.150 O3 SI2 #2 C3 #8 H11 6 19 1 5 0 159.071 0.048 0.000 0.000 0.176 O3 SI2 #2 C3 #8 H12 6 19 1 5 0 43.354 0.031 0.000 0.000 0.176 O3 SI2 #2 C5 #10 H16 6 19 1 5 0 178.582 0.000 0.000 0.000 0.176 O3 SI2 #2 C5 #10 H17 6 19 1 5 0 58.617 0.000 0.000 0.000 0.176 O3 SI2 #2 C5 #10 H18 6 19 1 5 0 -61.374 0.000 0.000 0.000 0.176 C1 SI1 #1 O2 #4 H1 1 19 6 21 0 157.822 0.021 -0.620 -0.329 0.303 C1 SI1 #1 C4 #9 H13 1 19 1 5 0 -177.762 0.001 0.000 0.000 0.150 C1 SI1 #1 C4 #9 H14 1 19 1 5 0 62.265 0.001 0.000 0.000 0.150 C1 SI1 #1 C4 #9 H15 1 19 1 5 0 -57.788 0.001 0.000 0.000 0.150 C1 C2 #7 C3 #8 H11 1 1 1 5 0 58.045 0.036 0.639 -0.630 0.264 C1 C2 #7 C3 #8 H12 1 1 1 5 0 175.383 0.001 0.639 -0.630 0.264 C2 C1 #6 SI1 #1 C4 1 1 19 1 0 81.985 0.044 0.000 0.000 0.150 C2 C3 #8 SI2 #2 C5 1 1 19 1 0 157.827 0.045 0.000 0.000 0.150 C3 SI2 #2 O3 #5 H2 1 19 6 21 0 166.496 0.010 -0.620 -0.329 0.303 C3 SI2 #2 C5 #10 H16 1 19 1 5 0 -58.524 0.000 0.000 0.000 0.150 C3 SI2 #2 C5 #10 H17 1 19 1 5 0 -178.489 0.000 0.000 0.000 0.150 C3 SI2 #2 C5 #10 H18 1 19 1 5 0 61.521 0.000 0.000 0.000 0.150 C3 C2 #7 C1 #6 H3 1 1 1 5 0 -57.390 0.046 0.639 -0.630 0.264 C3 C2 #7 C1 #6 H4 1 1 1 5 0 -174.778 0.001 0.639 -0.630 0.264 C4 SI1 #1 O2 #4 H1 1 19 6 21 0 -79.938 -0.608 -0.620 -0.329 0.303 C4 SI1 #1 C1 #6 H3 1 19 1 5 0 -156.020 0.052 0.000 0.000 0.150 C4 SI1 #1 C1 #6 H4 1 19 1 5 0 -40.247 0.037 0.000 0.000 0.150 C5 SI2 #2 O3 #5 H2 1 19 6 21 0 -71.289 -0.679 -0.620 -0.329 0.303 C5 SI2 #2 C3 #8 H11 1 19 1 5 0 35.764 0.053 0.000 0.000 0.150 C5 SI2 #2 C3 #8 H12 1 19 1 5 0 -79.954 0.037 0.000 0.000 0.150 H3 C1 #6 C2 #7 H9 5 1 1 5 0 178.810 0.000 0.284 -1.386 0.314 H3 C1 #6 C2 #7 H10 5 1 1 5 0 62.708 -0.886 0.284 -1.386 0.314 H4 C1 #6 C2 #7 H9 5 1 1 5 0 61.423 -0.859 0.284 -1.386 0.314 H4 C1 #6 C2 #7 H10 5 1 1 5 0 -54.680 -0.693 0.284 -1.386 0.314 H9 C2 #7 C3 #8 H11 5 1 1 5 0 -178.134 -0.001 0.284 -1.386 0.314 H9 C2 #7 C3 #8 H12 5 1 1 5 0 -60.795 -0.845 0.284 -1.386 0.314 H10 C2 #7 C3 #8 H11 5 1 1 5 0 -62.062 -0.872 0.284 -1.386 0.314 H10 C2 #7 C3 #8 H12 5 1 1 5 0 55.276 -0.709 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -4.3963 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -66.828 3.055 15.243 -12.188 -68.671 -1.211 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #4 SI2 #2 4.223 -0.084 0.152 -0.235 -30.723 4.400 0.090 O3 #5 SI1 #1 3.930 -0.008 0.368 -0.376 -32.987 4.400 0.090 C1 #6 SI2 #2 3.397 1.481 2.783 -1.302 -4.396 4.490 0.107 C2 #7 O1 #3 3.192 0.120 0.522 -0.402 0.000 3.771 0.068 C2 #7 O2 #4 4.273 -0.046 0.013 -0.060 0.000 3.771 0.068 C2 #7 O3 #5 3.666 -0.066 0.097 -0.163 0.000 3.771 0.068 C3 #8 SI1 #1 3.398 1.475 2.774 -1.299 -4.394 4.490 0.107 C4 #9 SI2 #2 4.153 -0.071 0.285 -0.356 -3.606 4.490 0.107 C4 #9 O3 #5 4.335 -0.043 0.011 -0.054 4.251 3.771 0.068 C4 #9 C2 #7 3.794 -0.064 0.109 -0.173 0.000 3.938 0.068 C5 #10 SI1 #1 4.459 -0.107 0.117 -0.224 -3.361 4.490 0.107 C5 #10 C2 #7 4.440 -0.047 0.014 -0.062 0.000 3.938 0.068 H1 #11 C4 #9 3.297 -0.033 0.030 -0.063 -2.396 3.276 0.033 H2 #12 SI1 #1 4.178 -0.036 0.011 -0.048 23.745 3.725 0.051 H2 #12 C5 #10 3.228 -0.033 0.040 -0.073 -2.447 3.276 0.033 H3 #13 SI2 #2 3.743 0.018 0.180 -0.162 0.000 4.290 0.033 H3 #13 O1 #3 3.292 -0.035 0.040 -0.075 0.000 3.325 0.035 H3 #13 O2 #4 2.991 -0.009 0.132 -0.141 0.000 3.325 0.035 H3 #13 C3 #8 2.803 0.257 0.542 -0.284 0.000 3.599 0.028 H4 #14 SI2 #2 4.401 -0.032 0.024 -0.056 0.000 4.290 0.033 H4 #14 O2 #4 3.362 -0.035 0.031 -0.066 0.000 3.325 0.035 H4 #14 C3 #8 3.513 -0.028 0.038 -0.066 0.000 3.599 0.028 H4 #14 C4 #9 3.103 0.027 0.174 -0.147 0.000 3.599 0.028 H9 #15 SI1 #1 3.103 0.815 1.357 -0.542 0.000 4.290 0.033 H9 #15 SI2 #2 3.112 0.787 1.319 -0.532 0.000 4.290 0.033 H9 #15 O1 #3 3.375 -0.035 0.029 -0.064 0.000 3.325 0.035 H9 #15 O3 #5 3.345 -0.035 0.033 -0.068 0.000 3.325 0.035 H9 #15 C4 #9 3.431 -0.025 0.051 -0.077 0.000 3.599 0.028 H9 #15 H3 #13 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H9 #15 H4 #14 2.515 0.037 0.164 -0.127 0.000 2.970 0.022 H10 #16 SI1 #1 3.861 -0.009 0.124 -0.132 0.000 4.290 0.033 H10 #16 SI2 #2 3.864 -0.009 0.123 -0.132 0.000 4.290 0.033 H10 #16 H3 #13 2.494 0.047 0.182 -0.134 0.000 2.970 0.022 H10 #16 H4 #14 2.444 0.075 0.229 -0.153 0.000 2.970 0.022 H11 #17 SI1 #1 3.757 0.014 0.172 -0.158 0.000 4.290 0.033 H11 #17 O1 #3 3.304 -0.035 0.038 -0.074 0.000 3.325 0.035 H11 #17 C1 #6 2.807 0.252 0.533 -0.282 0.000 3.599 0.028 H11 #17 C5 #10 3.081 0.035 0.189 -0.154 0.000 3.599 0.028 H11 #17 H3 #13 2.584 0.013 0.120 -0.107 0.000 2.970 0.022 H11 #17 H9 #15 3.076 -0.021 0.014 -0.034 0.000 2.970 0.022 H11 #17 H10 #16 2.488 0.050 0.186 -0.136 0.000 2.970 0.022 H12 #18 SI1 #1 4.397 -0.032 0.024 -0.057 0.000 4.290 0.033 H12 #18 O3 #5 3.040 -0.018 0.108 -0.127 0.000 3.325 0.035 H12 #18 C1 #6 3.513 -0.028 0.038 -0.066 0.000 3.599 0.028 H12 #18 C5 #10 3.437 -0.026 0.050 -0.076 0.000 3.599 0.028 H12 #18 H9 #15 2.510 0.040 0.169 -0.129 0.000 2.970 0.022 H12 #18 H10 #16 2.446 0.074 0.226 -0.152 0.000 2.970 0.022 H13 #19 SI2 #2 4.534 -0.030 0.016 -0.046 0.000 4.290 0.033 H13 #19 O1 #3 3.175 -0.032 0.063 -0.095 0.000 3.325 0.035 H13 #19 O2 #4 3.163 -0.031 0.066 -0.098 0.000 3.325 0.035 H14 #20 O2 #4 3.182 -0.033 0.062 -0.094 0.000 3.325 0.035 H14 #20 C1 #6 3.305 -0.016 0.082 -0.098 0.000 3.599 0.028 H14 #20 H4 #14 2.962 -0.022 0.022 -0.044 0.000 2.970 0.022 H15 #21 SI2 #2 3.999 -0.025 0.081 -0.105 0.000 4.290 0.033 H15 #21 O1 #3 3.168 -0.032 0.065 -0.097 0.000 3.325 0.035 H15 #21 C1 #6 3.268 -0.012 0.094 -0.105 0.000 3.599 0.028 H15 #21 C2 #7 3.530 -0.028 0.036 -0.064 0.000 3.599 0.028 H15 #21 H9 #15 2.879 -0.021 0.032 -0.053 0.000 2.970 0.022 H16 #22 SI1 #1 4.494 -0.031 0.018 -0.049 0.000 4.290 0.033 H16 #22 O1 #3 3.180 -0.032 0.062 -0.094 0.000 3.325 0.035 H16 #22 C3 #8 3.280 -0.013 0.089 -0.103 0.000 3.599 0.028 H16 #22 H11 #17 2.912 -0.021 0.028 -0.049 0.000 2.970 0.022 H17 #23 O1 #3 3.188 -0.033 0.060 -0.093 0.000 3.325 0.035 H17 #23 O3 #5 3.159 -0.031 0.067 -0.099 0.000 3.325 0.035 H18 #24 O3 #5 3.180 -0.032 0.062 -0.094 0.000 3.325 0.035 H18 #24 C3 #8 3.306 -0.016 0.081 -0.098 0.000 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: AMPHI-CHLOROGLYOXIME MONOHYDRATE 981051422 New Structure Name/Conformational Index: VEYWAX ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL O1 #2 -O- O2 #3 -O- N1 #4 N=C N2 #5 N=C C1 #6 C=N C2 #7 C=N H1 #8 HO H2 #9 HO H3 #10 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 O1 #2 6 O2 #3 6 N1 #4 9 N2 #5 9 C1 #6 3 C2 #7 3 H1 #8 21 H2 #9 21 H3 #10 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 H1 #8 0.000 H2 #9 0.000 H3 #10 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.209 O1 #2 -0.337 O2 #3 -0.337 N1 #4 -0.513 N2 #5 -0.513 C1 #6 0.659 C2 #7 0.390 H1 #8 0.400 H2 #9 0.400 H3 #10 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 73.03788 Bond Stretching 0.13249 Angle Bending 4.04494 Out-of-Plane Bending 0.02145 Stretch-Bend 0.22618 Bond Torsion Rotatable Bonds 1.35750 Ring Bonds 0.00000 Total Torsion 1.35750 Nonbonded vdW Repulsion 9.23484 vdW Attraction -5.19105 Net vdW 4.04379 Electrostatic 63.21153 RMS gradient = 2.13E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #6 12 3 0 1.709 1.715 -0.006 0.008 3.449 O1 #2 N1 #4 6 9 0 1.402 1.395 0.007 0.016 4.491 O1 #2 H1 #8 6 21 0 0.978 0.972 0.006 0.017 7.794 O2 #3 N2 #5 6 9 0 1.400 1.395 0.005 0.010 4.491 O2 #3 H2 #9 6 21 0 0.977 0.972 0.005 0.011 7.794 N1 #4 C1 #6 9 3 0 1.298 1.290 0.008 0.048 10.077 N2 #5 C2 #7 9 3 0 1.294 1.290 0.004 0.012 10.077 C1 #6 C2 #7 3 3 1 1.494 1.489 0.005 0.009 4.418 C2 #7 H3 #10 3 5 0 1.102 1.101 0.001 0.001 4.650 TOTAL BOND STRAIN ENERGY = 0.1325 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 O1 #2 H1 9 6 21 0 102.501 101.592 0.909 0.020 1.115 N2 O2 #3 H2 9 6 21 0 102.554 101.592 0.962 0.022 1.115 O1 N1 #4 C1 6 9 3 0 111.684 106.872 4.812 0.775 1.579 O2 N2 #5 C2 6 9 3 0 108.773 106.872 1.901 0.123 1.579 CL1 C1 #6 N1 12 3 9 0 119.126 118.046 1.080 0.027 1.056 CL1 C1 #6 C2 12 3 3 1 116.387 111.492 4.895 0.534 1.053 N1 C1 #6 C2 9 3 3 1 124.461 115.704 8.757 1.657 1.050 N2 C2 #7 C1 9 3 3 1 120.847 115.704 5.143 0.587 1.050 N2 C2 #7 H3 9 3 5 0 123.825 119.491 4.334 0.249 0.623 C1 C2 #7 H3 3 3 5 1 115.327 113.762 1.565 0.050 0.943 TOTAL ANGLE STRAIN ENERGY = 4.0449 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 O1 #2 H1 9 6 21 0 102.501 0.909 0.007 0.005 0.300 H1 O1 #2 N1 21 6 9 0 102.501 0.909 0.006 0.001 0.100 N2 O2 #3 H2 9 6 21 0 102.554 0.962 0.005 0.004 0.300 H2 O2 #3 N2 21 6 9 0 102.554 0.962 0.005 0.001 0.100 O1 N1 #4 C1 6 9 3 0 111.684 4.812 0.007 0.026 0.300 C1 N1 #4 O1 3 9 6 0 111.684 4.812 0.008 0.030 0.300 O2 N2 #5 C2 6 9 3 0 108.773 1.901 0.005 0.008 0.300 C2 N2 #5 O2 3 9 6 0 108.773 1.901 0.004 0.006 0.300 CL1 C1 #6 N1 12 3 9 0 119.126 1.080 -0.006 -0.008 0.500 N1 C1 #6 CL1 9 3 12 0 119.126 1.080 0.008 0.007 0.300 CL1 C1 #6 C2 12 3 3 1 116.387 4.895 -0.006 -0.035 0.500 C2 C1 #6 CL1 3 3 12 1 116.387 4.895 0.005 0.020 0.300 N1 C1 #6 C2 9 3 3 1 124.461 8.757 0.008 0.054 0.300 C2 C1 #6 N1 3 3 9 1 124.461 8.757 0.005 0.036 0.300 N2 C2 #7 C1 9 3 3 1 120.847 5.143 0.004 0.016 0.300 C1 C2 #7 N2 3 3 9 1 120.847 5.143 0.005 0.021 0.300 N2 C2 #7 H3 9 3 5 0 123.825 4.334 0.004 0.030 0.669 H3 C2 #7 N2 5 3 9 0 123.825 4.334 0.001 0.001 0.037 C1 C2 #7 H3 3 3 5 1 115.327 1.565 0.005 0.005 0.251 H3 C2 #7 C1 5 3 3 1 115.327 1.565 0.001 0.001 0.133 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2262 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- CL1 C1 N1 C2 #7 12 3 9 3 -1.565 0.007 0.130 CL1 C1 C2 N1 #4 12 3 3 9 1.526 0.007 0.130 N1 C1 C2 CL1 #1 9 3 3 12 -1.658 0.008 0.130 N2 C2 C1 H3 #10 9 3 3 5 0.000 0.000 0.130 N2 C2 H3 C1 #6 9 3 5 3 0.000 0.000 0.130 C1 C2 H3 N2 #5 3 3 5 9 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0215 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #6 N1 #4 O1 12 3 9 6 0 179.243 0.003 0.000 16.000 0.000 CL1 C1 #6 C2 #7 N2 12 3 3 9 1 49.246 0.344 0.000 0.600 0.000 CL1 C1 #6 C2 #7 H3 12 3 3 5 1 -130.787 0.344 0.000 0.600 0.000 O1 N1 #4 C1 #6 C2 6 9 3 3 0 1.141 0.006 0.000 16.000 0.000 O2 N2 #5 C2 #7 C1 6 9 3 3 0 -179.840 0.000 0.000 16.000 0.000 O2 N2 #5 C2 #7 H3 6 9 3 5 0 0.195 0.000 0.000 16.000 0.000 N1 C1 #6 C2 #7 N2 9 3 3 9 1 -132.605 0.325 0.000 0.600 0.000 N1 C1 #6 C2 #7 H3 9 3 3 5 1 47.363 0.325 0.000 0.600 0.000 C1 N1 #4 O1 #2 H1 3 9 6 21 0 177.022 0.010 0.000 3.600 0.000 C2 N2 #5 O2 #3 H2 3 9 6 21 0 -179.472 0.000 0.000 3.600 0.000 TOTAL TORSION STRAIN ENERGY = 1.3575 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 68.613 4.044 9.235 -5.191 63.212 1.357 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 CL1 #1 3.851 -0.132 0.139 -0.270 4.497 3.866 0.132 O2 #3 CL1 #1 4.444 -0.084 0.021 -0.106 5.205 3.866 0.132 N2 #5 CL1 #1 3.142 0.909 2.127 -1.217 8.366 3.952 0.137 N2 #5 O1 #2 3.742 -0.072 0.059 -0.131 15.138 3.682 0.073 N2 #5 N1 #4 3.515 -0.050 0.185 -0.235 18.384 3.789 0.072 C1 #6 O2 #3 3.621 -0.060 0.123 -0.184 -15.067 3.799 0.067 C2 #7 O1 #2 2.663 2.340 3.672 -1.332 -12.066 3.799 0.067 H1 #8 C1 #6 3.008 -0.016 0.104 -0.120 21.469 3.299 0.033 H2 #9 C2 #7 2.977 -0.010 0.118 -0.128 12.835 3.299 0.033 H3 #10 CL1 #1 3.572 -0.049 0.086 -0.135 -0.862 3.713 0.053 H3 #10 O1 #2 2.587 0.328 0.687 -0.359 -2.546 3.325 0.035 H3 #10 O2 #3 2.394 0.910 1.501 -0.590 -2.061 3.325 0.035 H3 #10 N1 #4 2.826 0.148 0.393 -0.245 -2.665 3.489 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3-OXO-3-CHLOROMETHYL-2,3-DIHYDRO-1,3-BENZOXAPHOSPHOLE 981051422 New Structure Name/Conformational Index: VEZBUX RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 3 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL P1 #2 PO O1 #3 OC=C O2 #4 OP C1 #5 CR C2 #6 CR C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 P1 #2 25 O1 #3 6 O2 #4 32 C1 #5 1 C2 #6 1 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 P1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.290 P1 #2 0.839 O1 #3 -0.363 O2 #4 -0.700 C1 #5 0.280 C2 #6 0.290 C3 #7 -0.139 C4 #8 0.083 C5 #9 -0.150 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 62.20203 Bond Stretching 1.85940 Angle Bending 14.50540 Out-of-Plane Bending 0.00370 Stretch-Bend -0.67615 Bond Torsion Rotatable Bonds 0.05780 Ring Bonds 2.68367 Total Torsion 2.74146 Nonbonded vdW Repulsion 29.20760 vdW Attraction -17.15499 Net vdW 12.05261 Electrostatic 31.71561 RMS gradient = 3.54E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C2 #6 12 1 0 1.769 1.773 -0.004 0.004 2.974 P1 #2 O2 #4 25 32 0 1.508 1.510 -0.002 0.002 8.296 P1 #2 C1 #5 25 1 0 1.797 1.810 -0.013 0.040 2.980 P1 #2 C2 #6 25 1 0 1.781 1.810 -0.029 0.186 2.980 P1 #2 C3 #7 25 37 0 1.724 1.755 -0.031 0.259 3.586 O1 #3 C1 #5 6 1 0 1.454 1.418 0.036 0.443 5.047 O1 #3 C4 #8 6 37 0 1.376 1.376 0.000 0.000 5.614 C1 #5 H1 #13 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #5 H2 #14 1 5 0 1.094 1.093 0.001 0.001 4.766 C2 #6 H3 #15 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 H4 #16 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #7 C4 #8 37 37 0 1.393 1.374 0.019 0.139 5.573 C3 #7 C8 #12 37 37 0 1.385 1.374 0.011 0.045 5.573 C4 #8 C5 #9 37 37 0 1.384 1.374 0.010 0.038 5.573 C5 #9 C6 #10 37 37 0 1.397 1.374 0.023 0.204 5.573 C5 #9 H5 #17 37 5 0 1.085 1.084 0.001 0.001 5.306 C6 #10 C7 #11 37 37 0 1.402 1.374 0.028 0.308 5.573 C6 #10 H6 #18 37 5 0 1.087 1.084 0.003 0.005 5.306 C7 #11 C8 #12 37 37 0 1.396 1.374 0.022 0.179 5.573 C7 #11 H7 #19 37 5 0 1.088 1.084 0.004 0.005 5.306 C8 #12 H8 #20 37 5 0 1.086 1.084 0.002 0.001 5.306 TOTAL BOND STRAIN ENERGY = 1.8594 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O2 P1 #2 C1 32 25 1 0 112.200 107.891 4.309 0.468 1.186 O2 P1 #2 C2 32 25 1 0 111.766 107.891 3.875 0.380 1.186 O2 P1 #2 C3 32 25 37 0 117.793 113.430 4.363 0.444 1.097 C1 P1 #2 C2 1 25 1 0 106.156 99.158 6.998 1.095 1.072 C1 P1 #2 C3 1 25 37 0 94.091 104.924 -10.833 2.690 0.972 C2 P1 #2 C3 1 25 37 0 112.985 104.924 8.061 1.307 0.972 C1 O1 #3 C4 1 6 37 0 111.127 102.846 8.281 1.523 1.075 P1 C1 #5 O1 25 1 6 0 106.732 103.598 3.134 0.247 1.171 P1 C1 #5 H1 25 1 5 0 113.369 109.486 3.883 0.157 0.487 P1 C1 #5 H2 25 1 5 0 111.104 109.486 1.618 0.028 0.487 O1 C1 #5 H1 6 1 5 0 108.832 108.577 0.255 0.001 0.781 O1 C1 #5 H2 6 1 5 0 107.491 108.577 -1.086 0.020 0.781 H1 C1 #5 H2 5 1 5 0 109.104 108.836 0.268 0.001 0.516 CL1 C2 #6 P1 12 1 25 0 113.231 106.118 7.113 1.042 0.989 CL1 C2 #6 H3 12 1 5 0 107.494 108.162 -0.668 0.007 0.698 CL1 C2 #6 H4 12 1 5 0 107.711 108.162 -0.451 0.003 0.698 P1 C2 #6 H3 25 1 5 0 109.941 109.486 0.455 0.002 0.487 P1 C2 #6 H4 25 1 5 0 110.243 109.486 0.757 0.006 0.487 H3 C2 #6 H4 5 1 5 0 108.045 108.836 -0.791 0.007 0.516 P1 C3 #7 C4 25 37 37 0 107.899 121.600 -13.701 3.238 0.718 P1 C3 #7 C8 25 37 37 0 130.747 121.600 9.147 1.233 0.718 C4 C3 #7 C8 37 37 37 0 121.354 119.977 1.377 0.028 0.669 O1 C4 #8 C3 6 37 37 0 118.556 116.495 2.061 0.089 0.968 O1 C4 #8 C5 6 37 37 0 120.787 116.495 4.292 0.379 0.968 C3 C4 #8 C5 37 37 37 0 120.646 119.977 0.669 0.007 0.669 C4 C5 #9 C6 37 37 37 0 118.669 119.977 -1.308 0.025 0.669 C4 C5 #9 H5 37 37 5 0 120.614 120.571 0.043 0.000 0.563 C6 C5 #9 H5 37 37 5 0 120.716 120.571 0.145 0.000 0.563 C5 C6 #10 C7 37 37 37 0 120.502 119.977 0.525 0.004 0.669 C5 C6 #10 H6 37 37 5 0 119.746 120.571 -0.825 0.008 0.563 C7 C6 #10 H6 37 37 5 0 119.752 120.571 -0.819 0.008 0.563 C6 C7 #11 C8 37 37 37 0 120.454 119.977 0.477 0.003 0.669 C6 C7 #11 H7 37 37 5 0 119.653 120.571 -0.918 0.010 0.563 C8 C7 #11 H7 37 37 5 0 119.893 120.571 -0.678 0.006 0.563 C3 C8 #12 C7 37 37 37 0 118.365 119.977 -1.612 0.039 0.669 C3 C8 #12 H8 37 37 5 0 120.894 120.571 0.323 0.001 0.563 C7 C8 #12 H8 37 37 5 0 120.740 120.571 0.169 0.000 0.563 TOTAL ANGLE STRAIN ENERGY = 14.5054 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O2 P1 #2 C1 32 25 1 0 112.200 4.309 -0.002 -0.006 0.300 C1 P1 #2 O2 1 25 32 0 112.200 4.309 -0.013 -0.044 0.300 O2 P1 #2 C2 32 25 1 0 111.766 3.875 -0.002 -0.006 0.300 C2 P1 #2 O2 1 25 32 0 111.766 3.875 -0.029 -0.084 0.300 O2 P1 #2 C3 32 25 37 0 117.793 4.363 -0.002 -0.006 0.300 C3 P1 #2 O2 37 25 32 0 117.793 4.363 -0.031 -0.101 0.300 C1 P1 #2 C2 1 25 1 0 106.156 6.998 -0.013 -0.071 0.300 C2 P1 #2 C1 1 25 1 0 106.156 6.998 -0.029 -0.151 0.300 C1 P1 #2 C3 1 25 37 0 94.091 -10.833 -0.013 0.110 0.300 C3 P1 #2 C1 37 25 1 0 94.091 -10.833 -0.031 0.251 0.300 C2 P1 #2 C3 1 25 37 0 112.985 8.061 -0.029 -0.174 0.300 C3 P1 #2 C2 37 25 1 0 112.985 8.061 -0.031 -0.187 0.300 C1 O1 #3 C4 1 6 37 0 111.127 8.281 0.036 0.123 0.163 C4 O1 #3 C1 37 6 1 0 111.127 8.281 0.000 0.001 0.375 P1 C1 #5 O1 25 1 6 0 106.732 3.134 -0.013 -0.053 0.500 O1 C1 #5 P1 6 1 25 0 106.732 3.134 0.036 0.085 0.300 P1 C1 #5 H1 25 1 5 0 113.369 3.883 -0.013 -0.046 0.350 H1 C1 #5 P1 5 1 25 0 113.369 3.883 0.000 0.000 0.050 P1 C1 #5 H2 25 1 5 0 111.104 1.618 -0.013 -0.019 0.350 H2 C1 #5 P1 5 1 25 0 111.104 1.618 0.001 0.000 0.050 O1 C1 #5 H1 6 1 5 0 108.832 0.255 0.036 0.010 0.436 H1 C1 #5 O1 5 1 6 0 108.832 0.255 0.000 0.000 0.013 O1 C1 #5 H2 6 1 5 0 107.491 -1.086 0.036 -0.043 0.436 H2 C1 #5 O1 5 1 6 0 107.491 -1.086 0.001 0.000 0.013 H1 C1 #5 H2 5 1 5 0 109.104 0.268 0.000 0.000 0.115 H2 C1 #5 H1 5 1 5 0 109.104 0.268 0.001 0.000 0.115 CL1 C2 #6 P1 12 1 25 0 113.231 7.113 -0.004 -0.040 0.500 P1 C2 #6 CL1 25 1 12 0 113.231 7.113 -0.029 -0.256 0.500 CL1 C2 #6 H3 12 1 5 0 107.494 -0.668 -0.004 0.003 0.380 H3 C2 #6 CL1 5 1 12 0 107.494 -0.668 0.001 0.000 -0.018 CL1 C2 #6 H4 12 1 5 0 107.711 -0.451 -0.004 0.002 0.380 H4 C2 #6 CL1 5 1 12 0 107.711 -0.451 0.001 0.000 -0.018 P1 C2 #6 H3 25 1 5 0 109.941 0.455 -0.029 -0.011 0.350 H3 C2 #6 P1 5 1 25 0 109.941 0.455 0.001 0.000 0.050 P1 C2 #6 H4 25 1 5 0 110.243 0.757 -0.029 -0.019 0.350 H4 C2 #6 P1 5 1 25 0 110.243 0.757 0.001 0.000 0.050 H3 C2 #6 H4 5 1 5 0 108.045 -0.791 0.001 0.000 0.115 H4 C2 #6 H3 5 1 5 0 108.045 -0.791 0.001 0.000 0.115 P1 C3 #7 C4 25 37 37 0 107.899 -13.701 -0.031 0.529 0.500 C4 C3 #7 P1 37 37 25 0 107.899 -13.701 0.019 -0.196 0.300 P1 C3 #7 C8 25 37 37 0 130.747 9.147 -0.031 -0.353 0.500 C8 C3 #7 P1 37 37 25 0 130.747 9.147 0.011 0.074 0.300 C4 C3 #7 C8 37 37 37 0 121.354 1.377 0.019 -0.027 -0.411 C8 C3 #7 C4 37 37 37 0 121.354 1.377 0.011 -0.015 -0.411 O1 C4 #8 C3 6 37 37 0 118.556 2.061 0.000 0.001 0.830 C3 C4 #8 O1 37 37 6 0 118.556 2.061 0.019 0.033 0.339 O1 C4 #8 C5 6 37 37 0 120.787 4.292 0.000 0.001 0.830 C5 C4 #8 O1 37 37 6 0 120.787 4.292 0.010 0.036 0.339 C3 C4 #8 C5 37 37 37 0 120.646 0.669 0.019 -0.013 -0.411 C5 C4 #8 C3 37 37 37 0 120.646 0.669 0.010 -0.007 -0.411 C4 C5 #9 C6 37 37 37 0 118.669 -1.308 0.010 0.013 -0.411 C6 C5 #9 C4 37 37 37 0 118.669 -1.308 0.023 0.031 -0.411 C4 C5 #9 H5 37 37 5 0 120.614 0.043 0.010 0.000 0.250 H5 C5 #9 C4 5 37 37 0 120.614 0.043 0.001 0.000 0.279 C6 C5 #9 H5 37 37 5 0 120.716 0.145 0.023 0.002 0.250 H5 C5 #9 C6 5 37 37 0 120.716 0.145 0.001 0.000 0.279 C5 C6 #10 C7 37 37 37 0 120.502 0.525 0.023 -0.012 -0.411 C7 C6 #10 C5 37 37 37 0 120.502 0.525 0.028 -0.015 -0.411 C5 C6 #10 H6 37 37 5 0 119.746 -0.825 0.023 -0.012 0.250 H6 C6 #10 C5 5 37 37 0 119.746 -0.825 0.003 -0.002 0.279 C7 C6 #10 H6 37 37 5 0 119.752 -0.819 0.028 -0.015 0.250 H6 C6 #10 C7 5 37 37 0 119.752 -0.819 0.003 -0.002 0.279 C6 C7 #11 C8 37 37 37 0 120.454 0.477 0.028 -0.014 -0.411 C8 C7 #11 C6 37 37 37 0 120.454 0.477 0.022 -0.011 -0.411 C6 C7 #11 H7 37 37 5 0 119.653 -0.918 0.028 -0.016 0.250 H7 C7 #11 C6 5 37 37 0 119.653 -0.918 0.004 -0.002 0.279 C8 C7 #11 H7 37 37 5 0 119.893 -0.678 0.022 -0.009 0.250 H7 C7 #11 C8 5 37 37 0 119.893 -0.678 0.004 -0.002 0.279 C3 C8 #12 C7 37 37 37 0 118.365 -1.612 0.011 0.018 -0.411 C7 C8 #12 C3 37 37 37 0 118.365 -1.612 0.022 0.036 -0.411 C3 C8 #12 H8 37 37 5 0 120.894 0.323 0.011 0.002 0.250 H8 C8 #12 C3 5 37 37 0 120.894 0.323 0.002 0.000 0.279 C7 C8 #12 H8 37 37 5 0 120.740 0.169 0.022 0.002 0.250 H8 C8 #12 C7 5 37 37 0 120.740 0.169 0.002 0.000 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6762 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- P1 C3 C4 C8 #12 25 37 37 37 0.000 0.000 0.035 P1 C3 C8 C4 #8 25 37 37 37 0.069 0.000 0.035 C4 C3 C8 P1 #2 37 37 37 25 -0.062 0.000 0.035 O1 C4 C3 C5 #9 6 37 37 37 -1.042 0.001 0.048 O1 C4 C5 C3 #7 6 37 37 37 1.066 0.001 0.048 C3 C4 C5 O1 #3 37 37 37 6 -1.064 0.001 0.048 C4 C5 C6 H5 #17 37 37 37 5 0.172 0.000 0.015 C4 C5 H5 C6 #10 37 37 5 37 -0.175 0.000 0.015 C6 C5 H5 C4 #8 37 37 5 37 0.175 0.000 0.015 C5 C6 C7 H6 #18 37 37 37 5 0.161 0.000 0.015 C5 C6 H6 C7 #11 37 37 5 37 -0.160 0.000 0.015 C7 C6 H6 C5 #9 37 37 5 37 0.160 0.000 0.015 C6 C7 C8 H7 #19 37 37 37 5 0.080 0.000 0.015 C6 C7 H7 C8 #12 37 37 5 37 -0.079 0.000 0.015 C8 C7 H7 C6 #10 37 37 5 37 0.079 0.000 0.015 C3 C8 C7 H8 #20 37 37 37 5 -0.315 0.000 0.015 C3 C8 H8 C7 #11 37 37 5 37 0.323 0.000 0.015 C7 C8 H8 C3 #7 37 37 5 37 -0.322 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0037 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C2 #6 P1 #2 O2 12 1 25 32 0 178.397 0.001 0.000 0.000 0.300 CL1 C2 #6 P1 #2 C1 12 1 25 1 0 55.764 0.004 0.000 0.000 0.300 CL1 C2 #6 P1 #2 C3 12 1 25 37 0 -45.981 0.039 0.000 0.000 0.300 P1 C1 #5 O1 #3 C4 25 1 6 37 5 -12.854 0.346 0.000 -0.200 0.400 P1 C3 #7 C4 #8 O1 25 37 37 6 0 -0.015 0.000 0.000 7.000 0.000 P1 C3 #7 C4 #8 C5 25 37 37 37 0 -178.804 0.003 0.000 7.000 0.000 P1 C3 #7 C8 #12 C7 25 37 37 37 0 179.268 0.001 0.000 7.000 0.000 P1 C3 #7 C8 #12 H8 25 37 37 5 0 -1.099 0.003 0.000 7.000 0.000 O1 C1 #5 P1 #2 O2 6 1 25 32 0 133.543 0.264 0.000 0.000 0.300 O1 C1 #5 P1 #2 C2 6 1 25 1 0 -104.099 0.251 0.000 0.000 0.300 O1 C1 #5 P1 #2 C3 6 1 25 37 5 11.261 0.230 0.000 0.000 0.251 O1 C4 #8 C3 #7 C8 6 37 37 37 0 -179.951 0.000 0.000 7.000 0.000 O1 C4 #8 C5 #9 C6 6 37 37 37 0 -179.640 0.000 0.000 7.000 0.000 O1 C4 #8 C5 #9 H5 6 37 37 5 0 0.560 0.001 0.000 7.000 0.000 O2 P1 #2 C1 #5 H1 32 25 1 5 0 -106.650 0.070 0.000 -0.130 0.214 O2 P1 #2 C1 #5 H2 32 25 1 5 0 16.644 0.165 0.000 -0.130 0.214 O2 P1 #2 C2 #6 H3 32 25 1 5 0 -61.356 -0.100 0.000 -0.130 0.214 O2 P1 #2 C2 #6 H4 32 25 1 5 0 57.657 -0.092 0.000 -0.130 0.214 O2 P1 #2 C3 #7 C4 32 25 37 37 0 -124.484 0.000 0.000 0.000 0.000 O2 P1 #2 C3 #7 C8 32 25 37 37 0 55.443 0.000 0.000 0.000 0.000 C1 P1 #2 C2 #6 H3 1 25 1 5 0 176.011 0.003 0.000 0.152 0.235 C1 P1 #2 C2 #6 H4 1 25 1 5 0 -64.976 0.129 0.000 0.152 0.235 C1 P1 #2 C3 #7 C4 1 25 37 37 5 -6.715 0.000 0.000 0.000 0.000 C1 P1 #2 C3 #7 C8 1 25 37 37 0 173.212 0.000 0.000 0.000 0.000 C1 O1 #3 C4 #8 C3 1 6 37 37 5 8.913 0.086 0.000 3.600 0.000 C1 O1 #3 C4 #8 C5 1 6 37 37 0 -172.300 0.079 0.000 4.382 0.000 C2 P1 #2 C1 #5 H1 1 25 1 5 0 15.708 0.209 0.000 0.152 0.235 C2 P1 #2 C1 #5 H2 1 25 1 5 0 139.002 0.247 0.000 0.152 0.235 C2 P1 #2 C3 #7 C4 1 25 37 37 0 102.758 0.000 0.000 0.000 0.000 C2 P1 #2 C3 #7 C8 1 25 37 37 0 -77.315 0.000 0.000 0.000 0.000 C3 P1 #2 C1 #5 H1 37 25 1 5 0 131.068 0.276 0.000 0.000 0.300 C3 P1 #2 C1 #5 H2 37 25 1 5 0 -105.638 0.260 0.000 0.000 0.300 C3 P1 #2 C2 #6 H3 37 25 1 5 0 74.265 0.040 0.000 0.000 0.300 C3 P1 #2 C2 #6 H4 37 25 1 5 0 -166.721 0.035 0.000 0.000 0.300 C3 C4 #8 C5 #9 C6 37 37 37 37 0 -0.878 0.002 0.000 7.000 0.000 C3 C4 #8 C5 #9 H5 37 37 37 5 0 179.321 0.001 0.000 7.000 0.000 C3 C8 #12 C7 #11 C6 37 37 37 37 0 0.029 0.000 0.000 7.000 0.000 C3 C8 #12 C7 #11 H7 37 37 37 5 0 179.937 0.000 0.000 7.000 0.000 C4 O1 #3 C1 #5 H1 37 6 1 5 0 -135.547 0.089 0.000 0.000 0.106 C4 O1 #3 C1 #5 H2 37 6 1 5 0 106.417 0.093 0.000 0.000 0.106 C4 C3 #7 C8 #12 C7 37 37 37 37 0 -0.813 0.001 0.000 7.000 0.000 C4 C3 #7 C8 #12 H8 37 37 37 5 0 178.820 0.003 0.000 7.000 0.000 C4 C5 #9 C6 #10 C7 37 37 37 37 0 0.101 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 H6 37 37 37 5 0 -179.713 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 C8 37 37 37 37 0 1.261 0.003 0.000 7.000 0.000 C5 C6 #10 C7 #11 C8 37 37 37 37 0 0.324 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H7 37 37 37 5 0 -179.584 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H8 37 37 37 5 0 -179.605 0.000 0.000 7.000 0.000 C7 C6 #10 C5 #9 H5 37 37 37 5 0 179.902 0.000 0.000 7.000 0.000 C8 C7 #11 C6 #10 H6 37 37 37 5 0 -179.862 0.000 0.000 7.000 0.000 H5 C5 #9 C6 #10 H6 5 37 37 5 0 0.087 0.000 0.000 7.000 0.000 H6 C6 #10 C7 #11 H7 5 37 37 5 0 0.230 0.000 0.000 7.000 0.000 H7 C7 #11 C8 #12 H8 5 37 37 5 0 0.303 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.7415 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 43.826 12.053 29.208 -17.155 31.716 0.058 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 CL1 #1 3.600 -0.096 0.324 -0.420 9.565 3.866 0.132 O2 #4 CL1 #1 4.288 -0.104 0.038 -0.142 11.656 3.888 0.135 O2 #4 O1 #3 3.785 -0.069 0.038 -0.108 16.480 3.590 0.076 C1 #5 CL1 #1 3.367 0.311 1.167 -0.857 -5.918 4.017 0.136 C2 #6 O1 #3 3.657 -0.066 0.100 -0.166 -7.062 3.771 0.068 C3 #7 CL1 #1 3.393 0.523 1.520 -0.997 2.916 4.142 0.136 C4 #8 CL1 #1 3.666 0.016 0.621 -0.604 -2.138 4.142 0.136 C4 #8 O2 #4 3.700 -0.050 0.149 -0.199 -3.835 3.955 0.064 C4 #8 C2 #6 3.677 -0.020 0.240 -0.260 1.599 4.075 0.067 C5 #9 CL1 #1 4.616 -0.101 0.033 -0.134 3.096 4.142 0.136 C5 #9 P1 #2 3.863 -0.119 0.191 -0.310 -8.010 3.995 0.125 C5 #9 C1 #5 3.641 -0.007 0.270 -0.277 -2.834 4.075 0.067 C6 #10 P1 #2 4.465 -0.091 0.029 -0.120 -9.257 3.995 0.125 C6 #10 O1 #3 3.662 -0.045 0.155 -0.201 3.649 3.936 0.063 C6 #10 C3 #7 2.764 4.399 6.384 -1.985 1.845 4.193 0.068 C7 #11 CL1 #1 5.043 -0.064 0.010 -0.075 2.837 4.142 0.136 C7 #11 P1 #2 4.061 -0.123 0.101 -0.224 -7.624 3.995 0.125 C7 #11 O1 #3 4.148 -0.057 0.032 -0.089 4.301 3.936 0.063 C7 #11 C4 #8 2.773 4.272 6.219 -1.947 -1.092 4.193 0.068 C8 #12 CL1 #1 4.190 -0.135 0.118 -0.253 3.407 4.142 0.136 C8 #12 O1 #3 3.660 -0.045 0.156 -0.201 3.650 3.936 0.063 C8 #12 O2 #4 3.520 -0.001 0.274 -0.275 7.325 3.955 0.064 C8 #12 C1 #5 3.955 -0.064 0.097 -0.162 -2.612 4.075 0.067 C8 #12 C2 #6 3.752 -0.041 0.187 -0.228 -2.849 4.075 0.067 C8 #12 C5 #9 2.819 3.640 5.393 -1.754 1.953 4.193 0.068 H1 #13 CL1 #1 3.093 0.140 0.485 -0.345 0.000 3.713 0.053 H1 #13 O2 #4 3.406 -0.034 0.030 -0.064 0.000 3.368 0.034 H1 #13 C2 #6 2.839 0.211 0.473 -0.262 0.000 3.599 0.028 H1 #13 C3 #7 3.431 -0.008 0.086 -0.095 0.000 3.793 0.025 H1 #13 C4 #8 3.149 0.071 0.235 -0.165 0.000 3.793 0.025 H2 #14 O2 #4 2.807 0.090 0.315 -0.225 0.000 3.368 0.034 H2 #14 C2 #6 3.718 -0.027 0.018 -0.045 0.000 3.599 0.028 H2 #14 C3 #7 3.209 0.044 0.190 -0.146 0.000 3.793 0.025 H2 #14 C4 #8 2.948 0.233 0.485 -0.252 0.000 3.793 0.025 H3 #15 O2 #4 3.000 -0.001 0.145 -0.146 0.000 3.368 0.034 H3 #15 C1 #5 3.823 -0.025 0.013 -0.038 0.000 3.599 0.028 H3 #15 C3 #7 3.269 0.024 0.153 -0.129 0.000 3.793 0.025 H3 #15 C8 #12 3.713 -0.024 0.032 -0.056 0.000 3.793 0.025 H4 #16 O2 #4 2.978 0.005 0.158 -0.154 0.000 3.368 0.034 H4 #16 C1 #5 3.099 0.028 0.176 -0.148 0.000 3.599 0.028 H4 #16 C3 #7 3.843 -0.024 0.021 -0.045 0.000 3.793 0.025 H4 #16 H1 #13 2.788 -0.017 0.048 -0.065 0.000 2.970 0.022 H5 #17 O1 #3 2.653 0.220 0.526 -0.306 -5.011 3.325 0.035 H5 #17 C3 #7 3.399 -0.004 0.096 -0.100 -1.506 3.793 0.025 H5 #17 C7 #11 3.417 -0.007 0.090 -0.097 -1.616 3.793 0.025 H5 #17 C8 #12 3.904 -0.024 0.017 -0.041 -1.890 3.793 0.025 H6 #18 C3 #7 3.852 -0.024 0.020 -0.044 -1.775 3.793 0.025 H6 #18 C4 #8 3.380 -0.001 0.103 -0.104 0.899 3.793 0.025 H6 #18 C8 #12 3.410 -0.006 0.093 -0.098 -1.619 3.793 0.025 H6 #18 H5 #17 2.491 0.049 0.184 -0.135 2.205 2.970 0.022 H7 #19 C3 #7 3.378 -0.001 0.104 -0.105 -1.515 3.793 0.025 H7 #19 C4 #8 3.861 -0.024 0.020 -0.044 1.051 3.793 0.025 H7 #19 C5 #9 3.412 -0.006 0.092 -0.098 -1.619 3.793 0.025 H7 #19 H6 #18 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H8 #20 P1 #2 3.090 -0.010 0.238 -0.248 9.981 3.449 0.061 H8 #20 O2 #4 3.443 -0.034 0.026 -0.060 -9.982 3.368 0.034 H8 #20 C2 #6 3.803 -0.025 0.014 -0.039 3.749 3.599 0.028 H8 #20 C4 #8 3.408 -0.005 0.093 -0.099 0.891 3.793 0.025 H8 #20 C5 #9 3.905 -0.024 0.017 -0.041 -1.889 3.793 0.025 H8 #20 C6 #10 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H8 #20 H7 #19 2.493 0.048 0.183 -0.135 2.204 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-AMINO-2-METHYL-1-(BETA-D-RIBOFURANOSYL)-1,2,4-TRIAZOLIN-3 981051422 New Structure Name/Conformational Index: VICGAP RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 1 PI PAIR ON SP2-N 17 SUBRING 1 has 6 PI electrons RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 24 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NC=N C1 #2 CONN C2 #3 CGD O1 #4 O=CN C3 #5 CR C4 #6 CR C5 #7 CR O2 #8 OR O3 #9 OR H1 #10 HC H2 #11 HNCN H3 #12 HC H4 #13 HC H5 #14 HC H6 #15 HOR H7 #16 HOR N2 #17 NC=O N3 #18 N=C C6 #19 CR N4 #20 NC=N C7 #21 CR C8 #22 CR O4 #23 OR O5 #24 OR H8 #25 HC H9 #26 HC H10 #27 HNCN H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 40 C1 #2 3 C2 #3 3 O1 #4 7 C3 #5 1 C4 #6 1 C5 #7 1 O2 #8 6 O3 #9 6 H1 #10 5 H2 #11 28 H3 #12 5 H4 #13 5 H5 #14 5 H6 #15 21 H7 #16 21 N2 #17 10 N3 #18 9 C6 #19 1 N4 #20 40 C7 #21 1 C8 #22 1 O4 #23 6 O5 #24 6 H8 #25 5 H9 #26 5 H10 #27 28 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 C2 #3 0.000 O1 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 O2 #8 0.000 O3 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.000 H7 #16 0.000 N2 #17 0.000 N3 #18 0.000 C6 #19 0.000 N4 #20 0.000 C7 #21 0.000 C8 #22 0.000 O4 #23 0.000 O5 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.439 C1 #2 0.841 C2 #3 0.550 O1 #4 -0.570 C3 #5 0.649 C4 #6 0.280 C5 #7 0.280 O2 #8 -0.680 O3 #9 -0.680 H1 #10 0.000 H2 #11 0.400 H3 #12 0.000 H4 #13 0.000 H5 #14 0.000 H6 #15 0.400 H7 #16 0.400 N2 #17 -0.340 N3 #18 -0.661 C6 #19 0.300 N4 #20 -0.850 C7 #21 0.280 C8 #22 0.280 O4 #23 -0.680 O5 #24 -0.560 H8 #25 0.000 H9 #26 0.000 H10 #27 0.400 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 5.33698 Bond Stretching 2.92257 Angle Bending 16.95437 Out-of-Plane Bending -3.92904 Stretch-Bend -0.57237 Bond Torsion Rotatable Bonds 6.15866 Ring Bonds 19.28994 Total Torsion 25.44860 Nonbonded vdW Repulsion 45.45459 vdW Attraction -32.04551 Net vdW 13.40908 Electrostatic -48.89624 RMS gradient = 3.81E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #3 40 3 0 1.373 1.370 0.003 0.005 6.110 N1 #1 C3 #5 40 1 0 1.473 1.446 0.027 0.248 4.922 N1 #1 N2 #17 40 10 0 1.432 1.382 0.050 0.629 3.841 C1 #2 O1 #4 3 7 0 1.223 1.222 0.001 0.001 12.950 C1 #2 N2 #17 3 10 0 1.399 1.369 0.030 0.348 5.829 C1 #2 N3 #18 3 9 1 1.380 1.364 0.016 0.107 6.273 C2 #3 N3 #18 3 9 0 1.296 1.290 0.006 0.030 10.077 C2 #3 N4 #20 3 40 0 1.354 1.370 -0.016 0.115 6.110 C3 #5 H3 #12 1 5 0 1.098 1.093 0.005 0.007 4.766 C3 #5 C7 #21 1 1 0 1.538 1.508 0.030 0.257 4.258 C3 #5 O5 #24 1 6 0 1.439 1.418 0.021 0.154 5.047 C4 #6 O2 #8 1 6 0 1.440 1.418 0.022 0.162 5.047 C4 #6 H4 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #6 C7 #21 1 1 0 1.517 1.508 0.009 0.023 4.258 C4 #6 C8 #22 1 1 0 1.526 1.508 0.018 0.091 4.258 C5 #7 O3 #9 1 6 0 1.424 1.418 0.006 0.013 5.047 C5 #7 H5 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #7 C8 #22 1 1 0 1.532 1.508 0.024 0.175 4.258 C5 #7 H13 #30 1 5 0 1.094 1.093 0.001 0.001 4.766 O2 #8 H14 #31 6 21 0 0.981 0.972 0.009 0.045 7.794 O3 #9 H7 #16 6 21 0 0.974 0.972 0.002 0.002 7.794 H1 #10 C6 #19 5 1 0 1.095 1.093 0.002 0.001 4.766 H2 #11 N4 #20 28 40 0 1.016 1.018 -0.002 0.001 6.576 H6 #15 O4 #23 21 6 0 0.980 0.972 0.008 0.033 7.794 N2 #17 C6 #19 10 1 0 1.443 1.436 0.007 0.014 4.664 C6 #19 H8 #25 1 5 0 1.090 1.093 -0.003 0.003 4.766 C6 #19 H9 #26 1 5 0 1.094 1.093 0.001 0.001 4.766 N4 #20 H10 #27 40 28 0 1.019 1.018 0.001 0.001 6.576 C7 #21 O4 #23 1 6 0 1.437 1.418 0.019 0.121 5.047 C7 #21 H11 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #22 O5 #24 1 6 0 1.449 1.418 0.031 0.332 5.047 C8 #22 H12 #29 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 2.9226 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 C3 3 40 1 0 119.627 118.319 1.308 0.037 1.007 C2 N1 #1 N2 3 40 10 0 101.514 111.261 -9.747 2.823 1.269 C3 N1 #1 N2 1 40 10 0 116.594 111.320 5.274 0.724 1.232 O1 C1 #2 N2 7 3 10 0 125.587 127.152 -1.565 0.049 0.907 O1 C1 #2 N3 7 3 9 1 125.068 127.084 -2.016 0.104 1.147 N2 C1 #2 N3 10 3 9 1 109.241 116.608 -7.367 1.443 1.154 N1 C2 #3 N3 40 3 9 0 117.149 128.078 -10.929 2.379 0.844 N1 C2 #3 N4 40 3 40 0 119.221 117.002 2.219 0.122 1.146 N3 C2 #3 N4 9 3 40 0 123.541 128.078 -4.537 0.393 0.844 N1 C3 #5 H3 40 1 5 0 107.599 109.870 -2.271 0.083 0.719 N1 C3 #5 C7 40 1 1 0 113.545 108.678 4.867 0.567 1.130 N1 C3 #5 O5 40 1 6 0 111.770 110.779 0.991 0.029 1.371 H3 C3 #5 C7 5 1 1 0 109.702 110.549 -0.847 0.010 0.636 H3 C3 #5 O5 5 1 6 0 106.260 108.577 -2.317 0.093 0.781 C7 C3 #5 O5 1 1 6 0 107.716 108.133 -0.417 0.004 0.992 O2 C4 #6 H4 6 1 5 0 106.879 108.577 -1.698 0.050 0.781 O2 C4 #6 C7 6 1 1 0 108.787 108.133 0.654 0.009 0.992 O2 C4 #6 C8 6 1 1 0 109.562 108.133 1.429 0.044 0.992 H4 C4 #6 C7 5 1 1 0 113.615 110.549 3.066 0.128 0.636 H4 C4 #6 C8 5 1 1 0 114.240 110.549 3.691 0.185 0.636 C7 C4 #6 C8 1 1 1 0 103.655 109.608 -5.953 0.689 0.851 O3 C5 #7 H5 6 1 5 0 107.864 108.577 -0.713 0.009 0.781 O3 C5 #7 C8 6 1 1 0 111.378 108.133 3.245 0.224 0.992 O3 C5 #7 H13 6 1 5 0 107.849 108.577 -0.728 0.009 0.781 H5 C5 #7 C8 5 1 1 0 110.218 110.549 -0.331 0.002 0.636 H5 C5 #7 H13 5 1 5 0 109.218 108.836 0.382 0.002 0.516 C8 C5 #7 H13 1 1 5 0 110.235 110.549 -0.314 0.001 0.636 C4 O2 #8 H14 1 6 21 0 104.542 106.503 -1.961 0.068 0.793 C5 O3 #9 H7 1 6 21 0 107.260 106.503 0.757 0.010 0.793 N1 N2 #17 C1 40 10 3 0 106.923 113.680 -6.757 1.275 1.216 N1 N2 #17 C6 40 10 1 0 118.017 113.314 4.703 0.560 1.194 C1 N2 #17 C6 3 10 1 0 118.105 119.600 -1.495 0.041 0.821 C1 N3 #18 C2 3 9 3 1 104.618 111.488 -6.870 1.305 1.204 H1 C6 #19 N2 5 1 10 0 109.292 107.646 1.646 0.043 0.740 H1 C6 #19 H8 5 1 5 0 109.991 108.836 1.155 0.015 0.516 H1 C6 #19 H9 5 1 5 0 108.348 108.836 -0.488 0.003 0.516 N2 C6 #19 H8 10 1 5 0 111.141 107.646 3.495 0.193 0.740 N2 C6 #19 H9 10 1 5 0 109.262 107.646 1.616 0.042 0.740 H8 C6 #19 H9 5 1 5 0 108.755 108.836 -0.081 0.000 0.516 C2 N4 #20 H2 3 40 28 0 112.810 114.808 -1.998 0.062 0.700 C2 N4 #20 H10 3 40 28 0 110.064 114.808 -4.744 0.357 0.700 H2 N4 #20 H10 28 40 28 0 109.568 109.160 0.408 0.002 0.560 C3 C7 #21 C4 1 1 1 0 101.130 109.608 -8.478 1.420 0.851 C3 C7 #21 O4 1 1 6 0 114.308 108.133 6.175 0.793 0.992 C3 C7 #21 H11 1 1 5 0 112.134 110.549 1.585 0.035 0.636 C4 C7 #21 O4 1 1 6 0 109.625 108.133 1.492 0.048 0.992 C4 C7 #21 H11 1 1 5 0 111.089 110.549 0.540 0.004 0.636 O4 C7 #21 H11 6 1 5 0 108.410 108.577 -0.167 0.000 0.781 C4 C8 #22 C5 1 1 1 0 113.439 109.608 3.831 0.266 0.851 C4 C8 #22 O5 1 1 6 0 107.197 108.133 -0.936 0.019 0.992 C4 C8 #22 H12 1 1 5 0 111.552 110.549 1.003 0.014 0.636 C5 C8 #22 O5 1 1 6 0 108.931 108.133 0.798 0.014 0.992 C5 C8 #22 H12 1 1 5 0 108.847 110.549 -1.702 0.041 0.636 O5 C8 #22 H12 6 1 5 0 106.612 108.577 -1.965 0.067 0.781 H6 O4 #23 C7 21 6 1 0 106.358 106.503 -0.145 0.000 0.793 C3 O5 #24 C8 1 6 1 0 108.254 106.926 1.328 0.046 1.197 TOTAL ANGLE STRAIN ENERGY = 16.9544 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 C3 3 40 1 0 119.627 1.308 0.003 0.003 0.300 C3 N1 #1 C2 1 40 3 0 119.627 1.308 0.027 0.027 0.300 C2 N1 #1 N2 3 40 10 0 101.514 -9.747 0.003 -0.024 0.300 N2 N1 #1 C2 10 40 3 0 101.514 -9.747 0.050 -0.368 0.300 C3 N1 #1 N2 1 40 10 0 116.594 5.274 0.027 0.108 0.300 N2 N1 #1 C3 10 40 1 0 116.594 5.274 0.050 0.199 0.300 O1 C1 #2 N2 7 3 10 0 125.587 -1.565 0.001 -0.002 0.771 N2 C1 #2 O1 10 3 7 0 125.587 -1.565 0.030 -0.041 0.353 O1 C1 #2 N3 7 3 9 2 125.068 -2.016 0.001 -0.001 0.300 N3 C1 #2 O1 9 3 7 2 125.068 -2.016 0.016 -0.024 0.300 N2 C1 #2 N3 10 3 9 1 109.241 -7.367 0.030 -0.165 0.300 N3 C1 #2 N2 9 3 10 1 109.241 -7.367 0.016 -0.087 0.300 N1 C2 #3 N3 40 3 9 0 117.149 -10.929 0.003 -0.023 0.260 N3 C2 #3 N1 9 3 40 0 117.149 -10.929 0.006 -0.120 0.680 N1 C2 #3 N4 40 3 40 0 119.221 2.219 0.003 0.009 0.482 N4 C2 #3 N1 40 3 40 0 119.221 2.219 -0.016 -0.043 0.482 N3 C2 #3 N4 9 3 40 0 123.541 -4.537 0.006 -0.050 0.680 N4 C2 #3 N3 40 3 9 0 123.541 -4.537 -0.016 0.047 0.260 N1 C3 #5 H3 40 1 5 0 107.599 -2.271 0.027 -0.052 0.335 H3 C3 #5 N1 5 1 40 0 107.599 -2.271 0.005 -0.001 0.023 N1 C3 #5 C7 40 1 1 0 113.545 4.867 0.027 0.100 0.300 C7 C3 #5 N1 1 1 40 0 113.545 4.867 0.030 0.109 0.300 N1 C3 #5 O5 40 1 6 0 111.770 0.991 0.027 0.020 0.300 O5 C3 #5 N1 6 1 40 0 111.770 0.991 0.021 0.016 0.300 H3 C3 #5 C7 5 1 1 0 109.702 -0.847 0.005 -0.001 0.070 C7 C3 #5 H3 1 1 5 0 109.702 -0.847 0.030 -0.014 0.227 H3 C3 #5 O5 5 1 6 0 106.260 -2.317 0.005 0.000 0.013 O5 C3 #5 H3 6 1 5 0 106.260 -2.317 0.021 -0.053 0.436 C7 C3 #5 O5 1 1 6 0 107.716 -0.417 0.030 -0.005 0.173 O5 C3 #5 C7 6 1 1 0 107.716 -0.417 0.021 -0.009 0.417 O2 C4 #6 H4 6 1 5 0 106.879 -1.698 0.022 -0.040 0.436 H4 C4 #6 O2 5 1 6 0 106.879 -1.698 0.001 0.000 0.013 O2 C4 #6 C7 6 1 1 0 108.787 0.654 0.022 0.015 0.417 C7 C4 #6 O2 1 1 6 0 108.787 0.654 0.009 0.002 0.173 O2 C4 #6 C8 6 1 1 0 109.562 1.429 0.022 0.032 0.417 C8 C4 #6 O2 1 1 6 0 109.562 1.429 0.018 0.011 0.173 H4 C4 #6 C7 5 1 1 0 113.615 3.066 0.001 0.000 0.070 C7 C4 #6 H4 1 1 5 0 113.615 3.066 0.009 0.015 0.227 H4 C4 #6 C8 5 1 1 0 114.240 3.691 0.001 0.000 0.070 C8 C4 #6 H4 1 1 5 0 114.240 3.691 0.018 0.037 0.227 C7 C4 #6 C8 1 1 1 0 103.655 -5.953 0.009 -0.027 0.206 C8 C4 #6 C7 1 1 1 0 103.655 -5.953 0.018 -0.054 0.206 O3 C5 #7 H5 6 1 5 0 107.864 -0.713 0.006 -0.005 0.436 H5 C5 #7 O3 5 1 6 0 107.864 -0.713 0.002 0.000 0.013 O3 C5 #7 C8 6 1 1 0 111.378 3.245 0.006 0.020 0.417 C8 C5 #7 O3 1 1 6 0 111.378 3.245 0.024 0.035 0.173 O3 C5 #7 H13 6 1 5 0 107.849 -0.728 0.006 -0.005 0.436 H13 C5 #7 O3 5 1 6 0 107.849 -0.728 0.001 0.000 0.013 H5 C5 #7 C8 5 1 1 0 110.218 -0.331 0.002 0.000 0.070 C8 C5 #7 H5 1 1 5 0 110.218 -0.331 0.024 -0.005 0.227 H5 C5 #7 H13 5 1 5 0 109.218 0.382 0.002 0.000 0.115 H13 C5 #7 H5 5 1 5 0 109.218 0.382 0.001 0.000 0.115 C8 C5 #7 H13 1 1 5 0 110.235 -0.314 0.024 -0.004 0.227 H13 C5 #7 C8 5 1 1 0 110.235 -0.314 0.001 0.000 0.070 C4 O2 #8 H14 1 6 21 0 104.542 -1.961 0.022 -0.027 0.256 H14 O2 #8 C4 21 6 1 0 104.542 -1.961 0.009 -0.006 0.143 C5 O3 #9 H7 1 6 21 0 107.260 0.757 0.006 0.003 0.256 H7 O3 #9 C5 21 6 1 0 107.260 0.757 0.002 0.001 0.143 N1 N2 #17 C1 40 10 3 0 106.923 -6.757 0.050 -0.255 0.300 C1 N2 #17 N1 3 10 40 0 106.923 -6.757 0.030 -0.151 0.300 N1 N2 #17 C6 40 10 1 0 118.017 4.703 0.050 0.178 0.300 C6 N2 #17 N1 1 10 40 0 118.017 4.703 0.007 0.023 0.300 C1 N2 #17 C6 3 10 1 0 118.105 -1.495 0.030 -0.038 0.340 C6 N2 #17 C1 1 10 3 0 118.105 -1.495 0.007 0.001 -0.021 C1 N3 #18 C2 3 9 3 1 104.618 -6.870 0.016 -0.081 0.300 C2 N3 #18 C1 3 9 3 1 104.618 -6.870 0.006 -0.033 0.300 H1 C6 #19 N2 5 1 10 0 109.292 1.646 0.002 0.000 0.043 N2 C6 #19 H1 10 1 5 0 109.292 1.646 0.007 0.007 0.261 H1 C6 #19 H8 5 1 5 0 109.991 1.155 0.002 0.001 0.115 H8 C6 #19 H1 5 1 5 0 109.991 1.155 -0.003 -0.001 0.115 H1 C6 #19 H9 5 1 5 0 108.348 -0.488 0.002 0.000 0.115 H9 C6 #19 H1 5 1 5 0 108.348 -0.488 0.001 0.000 0.115 N2 C6 #19 H8 10 1 5 0 111.141 3.495 0.007 0.015 0.261 H8 C6 #19 N2 5 1 10 0 111.141 3.495 -0.003 -0.001 0.043 N2 C6 #19 H9 10 1 5 0 109.262 1.616 0.007 0.007 0.261 H9 C6 #19 N2 5 1 10 0 109.262 1.616 0.001 0.000 0.043 H8 C6 #19 H9 5 1 5 0 108.755 -0.081 -0.003 0.000 0.115 H9 C6 #19 H8 5 1 5 0 108.755 -0.081 0.001 0.000 0.115 C2 N4 #20 H2 3 40 28 0 112.810 -1.998 -0.016 0.018 0.228 H2 N4 #20 C2 28 40 3 0 112.810 -1.998 -0.002 0.001 0.104 C2 N4 #20 H10 3 40 28 0 110.064 -4.744 -0.016 0.043 0.228 H10 N4 #20 C2 28 40 3 0 110.064 -4.744 0.001 -0.001 0.104 H2 N4 #20 H10 28 40 28 0 109.568 0.408 -0.002 0.000 0.094 H10 N4 #20 H2 28 40 28 0 109.568 0.408 0.001 0.000 0.094 C3 C7 #21 C4 1 1 1 0 101.130 -8.478 0.030 -0.131 0.206 C4 C7 #21 C3 1 1 1 0 101.130 -8.478 0.009 -0.039 0.206 C3 C7 #21 O4 1 1 6 0 114.308 6.175 0.030 0.080 0.173 O4 C7 #21 C3 6 1 1 0 114.308 6.175 0.019 0.120 0.417 C3 C7 #21 H11 1 1 5 0 112.134 1.585 0.030 0.027 0.227 H11 C7 #21 C3 5 1 1 0 112.134 1.585 0.001 0.000 0.070 C4 C7 #21 O4 1 1 6 0 109.625 1.492 0.009 0.006 0.173 O4 C7 #21 C4 6 1 1 0 109.625 1.492 0.019 0.029 0.417 C4 C7 #21 H11 1 1 5 0 111.089 0.540 0.009 0.003 0.227 H11 C7 #21 C4 5 1 1 0 111.089 0.540 0.001 0.000 0.070 O4 C7 #21 H11 6 1 5 0 108.410 -0.167 0.019 -0.003 0.436 H11 C7 #21 O4 5 1 6 0 108.410 -0.167 0.001 0.000 0.013 C4 C8 #22 C5 1 1 1 0 113.439 3.831 0.018 0.035 0.206 C5 C8 #22 C4 1 1 1 0 113.439 3.831 0.024 0.049 0.206 C4 C8 #22 O5 1 1 6 0 107.197 -0.936 0.018 -0.007 0.173 O5 C8 #22 C4 6 1 1 0 107.197 -0.936 0.031 -0.031 0.417 C4 C8 #22 H12 1 1 5 0 111.552 1.003 0.018 0.010 0.227 H12 C8 #22 C4 5 1 1 0 111.552 1.003 0.003 0.000 0.070 C5 C8 #22 O5 1 1 6 0 108.931 0.798 0.024 0.008 0.173 O5 C8 #22 C5 6 1 1 0 108.931 0.798 0.031 0.026 0.417 C5 C8 #22 H12 1 1 5 0 108.847 -1.702 0.024 -0.024 0.227 H12 C8 #22 C5 5 1 1 0 108.847 -1.702 0.003 -0.001 0.070 O5 C8 #22 H12 6 1 5 0 106.612 -1.965 0.031 -0.067 0.436 H12 C8 #22 O5 5 1 6 0 106.612 -1.965 0.003 0.000 0.013 H6 O4 #23 C7 21 6 1 0 106.358 -0.145 0.008 0.000 0.143 C7 O4 #23 H6 1 6 21 0 106.358 -0.145 0.019 -0.002 0.256 C3 O5 #24 C8 1 6 1 0 108.254 1.328 0.021 0.022 0.309 C8 O5 #24 C3 1 6 1 0 108.254 1.328 0.031 0.032 0.309 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5724 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 C3 N2 #17 3 40 1 10 -48.742 -0.260 -0.005 C2 N1 N2 C3 #5 3 40 10 1 41.827 -0.192 -0.005 C3 N1 N2 C2 #3 1 40 10 3 -46.952 -0.242 -0.005 O1 C1 N2 N3 #18 7 3 10 9 -3.366 0.032 0.130 O1 C1 N3 N2 #17 7 3 9 10 3.344 0.032 0.130 N2 C1 N3 O1 #4 10 3 9 7 -2.898 0.024 0.130 N1 C2 N3 N4 #20 40 3 9 40 -2.877 0.010 0.057 N1 C2 N4 N3 #18 40 3 40 9 2.934 0.011 0.057 N3 C2 N4 N1 #1 9 3 40 40 -3.072 0.012 0.057 N1 N2 C1 C6 #19 40 10 3 1 -37.803 -0.627 -0.020 N1 N2 C6 C1 #2 40 10 1 3 41.625 -0.760 -0.020 C1 N2 C6 N1 #1 3 10 1 40 -41.667 -0.761 -0.020 C2 N4 H2 H10 #27 3 40 28 28 -52.215 -0.418 -0.007 C2 N4 H10 H2 #11 3 40 28 28 50.858 -0.397 -0.007 H2 N4 H10 C2 #3 28 40 28 3 -50.639 -0.394 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -3.9290 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C2 #3 N3 #18 C1 40 3 9 3 0 -2.026 0.020 0.000 16.000 0.000 N1 C2 #3 N4 #20 H2 40 3 40 28 0 47.093 1.925 0.178 3.149 0.778 N1 C2 #3 N4 #20 H10 40 3 40 28 0 169.807 0.154 0.178 3.149 0.778 N1 C3 #5 C7 #21 C4 40 1 1 1 0 155.105 0.110 0.000 0.000 0.300 N1 C3 #5 C7 #21 O4 40 1 1 6 0 -87.219 0.128 0.000 0.000 0.300 N1 C3 #5 C7 #21 H11 40 1 1 5 0 36.687 0.099 0.000 0.000 0.300 N1 C3 #5 O5 #24 C8 40 1 6 1 0 -140.458 0.148 0.000 0.000 0.200 N1 N2 #17 C1 #2 O1 40 10 3 7 0 168.634 0.233 0.000 6.000 0.000 N1 N2 #17 C1 #2 N3 40 10 3 9 2 -7.801 0.111 0.000 6.000 0.000 N1 N2 #17 C6 #19 H1 40 10 1 5 0 -65.055 0.005 0.000 0.000 0.300 N1 N2 #17 C6 #19 H8 40 10 1 5 0 56.526 0.002 0.000 0.000 0.300 N1 N2 #17 C6 #19 H9 40 10 1 5 0 176.545 0.002 0.000 0.000 0.300 C1 N2 #17 N1 #1 C2 3 10 40 3 0 6.115 0.000 0.000 0.000 0.000 C1 N2 #17 N1 #1 C3 3 10 40 1 0 137.888 0.000 0.000 0.000 0.000 C1 N2 #17 C6 #19 H1 3 10 1 5 0 66.090 -0.335 -2.099 1.363 0.021 C1 N2 #17 C6 #19 H8 3 10 1 5 0 -172.329 0.016 -2.099 1.363 0.021 C1 N2 #17 C6 #19 H9 3 10 1 5 0 -52.309 -0.837 -2.099 1.363 0.021 C1 N3 #18 C2 #3 N4 3 9 3 40 0 -178.574 0.010 0.000 16.000 0.000 C2 N1 #1 C3 #5 H3 3 40 1 5 0 -68.873 0.013 0.000 0.000 0.250 C2 N1 #1 C3 #5 C7 3 40 1 1 0 52.729 0.009 0.000 0.000 0.250 C2 N1 #1 C3 #5 O5 3 40 1 6 0 174.832 0.005 0.000 0.000 0.250 C2 N1 #1 N2 #17 C6 3 40 10 1 0 142.142 0.000 0.000 0.000 0.000 C2 N3 #18 C1 #2 O1 3 9 3 7 1 -170.399 0.050 0.000 1.800 0.000 C2 N3 #18 C1 #2 N2 3 9 3 10 1 6.058 0.020 0.000 1.800 0.000 O1 C1 #2 N2 #17 C6 7 3 10 1 0 32.653 1.475 -0.319 6.294 -0.147 C3 N1 #1 C2 #3 N3 1 40 3 9 0 -132.537 2.117 0.000 3.900 0.000 C3 N1 #1 C2 #3 N4 1 40 3 40 0 44.166 1.893 0.000 3.900 0.000 C3 N1 #1 N2 #17 C6 1 40 10 1 0 -86.085 0.000 0.000 0.000 0.000 C3 C7 #21 C4 #6 O2 1 1 1 6 0 82.836 1.494 -0.688 1.757 0.477 C3 C7 #21 C4 #6 H4 1 1 1 5 0 -158.253 0.013 0.639 -0.630 0.264 C3 C7 #21 C4 #6 C8 1 1 1 1 5 -33.690 0.419 0.144 -0.547 1.126 C3 C7 #21 O4 #23 H6 1 1 6 21 0 56.522 0.190 0.000 0.270 0.237 C3 O5 #24 C8 #22 C4 1 6 1 1 5 -7.131 -0.572 0.000 0.243 -0.596 C3 O5 #24 C8 #22 C5 1 6 1 1 0 115.986 1.165 -0.681 0.755 0.755 C3 O5 #24 C8 #22 H12 1 6 1 5 0 -126.710 0.872 0.571 0.319 0.570 C4 C7 #21 C3 #5 H3 1 1 1 5 0 -84.473 -0.180 0.639 -0.630 0.264 C4 C7 #21 C3 #5 O5 1 1 1 6 5 30.780 0.026 0.000 0.000 0.054 C4 C7 #21 O4 #23 H6 1 1 6 21 0 169.224 0.028 0.000 0.270 0.237 C4 C8 #22 C5 #7 O3 1 1 1 6 0 48.500 0.456 -0.688 1.757 0.477 C4 C8 #22 C5 #7 H5 1 1 1 5 0 168.185 0.005 0.639 -0.630 0.264 C4 C8 #22 C5 #7 H13 1 1 1 5 0 -71.177 -0.120 0.639 -0.630 0.264 C5 C8 #22 C4 #6 O2 1 1 1 6 0 150.235 0.623 -0.688 1.757 0.477 C5 C8 #22 C4 #6 H4 1 1 1 5 0 30.373 0.564 0.639 -0.630 0.264 C5 C8 #22 C4 #6 C7 1 1 1 1 0 -93.786 0.925 0.103 0.681 0.332 O2 C4 #6 C7 #21 O4 6 1 1 6 0 -38.199 1.179 0.408 1.397 0.961 O2 C4 #6 C7 #21 H11 6 1 1 5 0 -157.992 0.210 -0.654 1.072 0.279 O2 C4 #6 C8 #22 O5 6 1 1 6 0 -89.477 2.070 0.408 1.397 0.961 O2 C4 #6 C8 #22 H12 6 1 1 5 0 26.882 -0.237 -0.654 1.072 0.279 O3 C5 #7 C8 #22 O5 6 1 1 6 0 -70.800 1.592 0.408 1.397 0.961 O3 C5 #7 C8 #22 H12 6 1 1 5 0 173.324 0.021 -0.654 1.072 0.279 H2 N4 #20 C2 #3 N3 28 40 3 9 0 -136.427 1.937 1.496 4.369 -0.417 H3 C3 #5 N1 #1 N2 5 1 40 10 0 168.340 0.023 0.000 0.000 0.250 H3 C3 #5 C7 #21 O4 5 1 1 6 0 33.203 -0.163 -0.654 1.072 0.279 H3 C3 #5 C7 #21 H11 5 1 1 5 0 157.108 -0.099 0.284 -1.386 0.314 H3 C3 #5 O5 #24 C8 5 1 6 1 0 102.437 0.986 0.571 0.319 0.570 H4 C4 #6 O2 #8 H14 5 1 6 21 0 -79.382 0.168 0.596 -0.276 0.346 H4 C4 #6 C7 #21 O4 5 1 1 6 0 80.712 0.739 -0.654 1.072 0.279 H4 C4 #6 C7 #21 H11 5 1 1 5 0 -39.081 -0.213 0.284 -1.386 0.314 H4 C4 #6 C8 #22 O5 5 1 1 6 0 150.660 0.350 -0.654 1.072 0.279 H4 C4 #6 C8 #22 H12 5 1 1 5 0 -92.980 -1.066 0.284 -1.386 0.314 H5 C5 #7 O3 #9 H7 5 1 6 21 0 52.005 0.325 0.596 -0.276 0.346 H5 C5 #7 C8 #22 O5 5 1 1 6 0 48.885 0.089 -0.654 1.072 0.279 H5 C5 #7 C8 #22 H12 5 1 1 5 0 -66.991 -0.966 0.284 -1.386 0.314 H6 O4 #23 C7 #21 H11 21 6 1 5 0 -69.356 0.182 0.596 -0.276 0.346 H7 O3 #9 C5 #7 C8 21 6 1 1 0 173.076 0.012 0.000 0.270 0.237 H7 O3 #9 C5 #7 H13 21 6 1 5 0 -65.842 0.198 0.596 -0.276 0.346 N2 N1 #1 C2 #3 N3 10 40 3 9 0 -2.638 0.008 0.000 3.900 0.000 N2 N1 #1 C2 #3 N4 10 40 3 40 0 174.065 0.042 0.000 3.900 0.000 N2 N1 #1 C3 #5 C7 10 40 1 1 0 -70.058 0.017 0.000 0.000 0.250 N2 N1 #1 C3 #5 O5 10 40 1 6 0 52.045 0.011 0.000 0.000 0.250 N3 C1 #2 N2 #17 C6 9 3 10 1 2 -143.782 2.095 0.000 6.000 0.000 N3 C2 #3 N4 #20 H10 9 3 40 28 0 -13.713 1.355 1.496 4.369 -0.417 C7 C3 #5 O5 #24 C8 1 1 6 1 5 -15.069 -0.492 0.000 0.243 -0.596 C7 C4 #6 O2 #8 H14 1 1 6 21 0 43.670 0.169 0.000 0.270 0.237 C7 C4 #6 C8 #22 O5 1 1 1 6 5 26.502 0.032 0.000 0.000 0.054 C7 C4 #6 C8 #22 H12 1 1 1 5 0 142.862 0.015 0.639 -0.630 0.264 C8 C4 #6 O2 #8 H14 1 1 6 21 0 156.345 0.123 0.000 0.270 0.237 C8 C4 #6 C7 #21 O4 1 1 1 6 0 -154.724 0.467 -0.688 1.757 0.477 C8 C4 #6 C7 #21 H11 1 1 1 5 0 85.482 -0.180 0.639 -0.630 0.264 O4 C7 #21 C3 #5 O5 6 1 1 6 0 148.455 0.932 0.408 1.397 0.961 O5 C3 #5 C7 #21 H11 6 1 1 5 0 -87.639 0.852 -0.654 1.072 0.279 O5 C8 #22 C5 #7 H13 6 1 1 5 0 169.523 0.050 -0.654 1.072 0.279 H12 C8 #22 C5 #7 H13 5 1 1 5 0 53.647 -0.664 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 25.4486 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -29.329 13.409 45.455 -32.046 -48.896 6.159 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 N1 #1 3.453 -0.050 0.176 -0.226 17.794 3.717 0.070 O1 #4 C2 #3 3.295 0.035 0.354 -0.319 -23.343 3.776 0.066 C3 #5 C1 #2 3.519 0.002 0.294 -0.293 38.092 3.961 0.068 C4 #6 N1 #1 3.679 -0.057 0.152 -0.209 -8.211 3.914 0.070 C4 #6 C2 #3 4.432 -0.049 0.016 -0.065 11.411 3.961 0.068 C5 #7 N1 #1 4.211 -0.059 0.027 -0.087 -9.582 3.914 0.070 C5 #7 C3 #5 3.384 0.073 0.437 -0.364 13.182 3.938 0.068 O2 #8 C3 #5 2.968 0.529 1.171 -0.642 -36.428 3.771 0.068 O2 #8 C5 #7 3.739 -0.068 0.076 -0.144 -12.516 3.771 0.068 O3 #9 N1 #1 3.907 -0.067 0.041 -0.107 25.059 3.742 0.071 O3 #9 C1 #2 4.248 -0.049 0.016 -0.065 -44.189 3.799 0.067 O3 #9 C3 #5 3.438 -0.032 0.215 -0.248 -42.016 3.771 0.068 O3 #9 C4 #6 2.885 0.806 1.575 -0.770 -16.155 3.771 0.068 H1 #10 N1 #1 2.775 0.273 0.573 -0.301 0.000 3.563 0.030 H1 #10 C1 #2 2.761 0.358 0.683 -0.325 0.000 3.633 0.027 H1 #10 C2 #3 3.591 -0.027 0.032 -0.059 0.000 3.633 0.027 H1 #10 O1 #4 3.132 -0.033 0.065 -0.098 0.000 3.280 0.036 H1 #10 C3 #5 3.809 -0.025 0.013 -0.039 0.000 3.599 0.028 H2 #11 N1 #1 2.576 -0.017 0.020 -0.037 -16.659 2.602 0.017 H2 #11 C3 #5 3.014 -0.020 0.094 -0.114 28.135 3.276 0.033 H3 #12 C2 #3 2.791 0.308 0.611 -0.303 0.000 3.633 0.027 H3 #12 C4 #6 2.798 0.264 0.551 -0.287 0.000 3.599 0.028 H3 #12 O2 #8 2.852 0.041 0.232 -0.192 0.000 3.325 0.035 H3 #12 H2 #11 2.543 -0.010 0.068 -0.078 0.000 2.792 0.021 H4 #13 C3 #5 3.341 -0.020 0.072 -0.091 0.000 3.599 0.028 H4 #13 C5 #7 2.689 0.460 0.830 -0.371 0.000 3.599 0.028 H4 #13 O3 #9 2.839 0.048 0.245 -0.197 0.000 3.325 0.035 H5 #14 C3 #5 3.800 -0.025 0.014 -0.039 0.000 3.599 0.028 H5 #14 C4 #6 3.488 -0.027 0.042 -0.069 0.000 3.599 0.028 H6 #15 C2 #3 2.534 0.367 0.728 -0.362 28.268 3.299 0.033 H6 #15 C3 #5 2.626 0.190 0.467 -0.278 24.164 3.276 0.033 H6 #15 C4 #6 3.240 -0.033 0.038 -0.071 8.477 3.276 0.033 H6 #15 H3 #12 2.689 -0.020 0.034 -0.054 0.000 2.792 0.021 H7 #16 H5 #14 2.226 0.133 0.317 -0.184 0.000 2.792 0.021 N2 #17 C4 #6 4.183 -0.061 0.030 -0.090 -7.470 3.914 0.070 N2 #17 C5 #7 3.961 -0.069 0.060 -0.129 -7.885 3.914 0.070 N2 #17 O3 #9 3.330 -0.001 0.303 -0.304 22.718 3.742 0.071 N2 #17 H3 #12 3.368 -0.025 0.061 -0.086 0.000 3.563 0.030 N3 #18 C3 #5 3.496 -0.023 0.244 -0.268 -30.136 3.867 0.069 N3 #18 H1 #10 3.680 -0.028 0.016 -0.044 0.000 3.489 0.031 C6 #19 C2 #3 3.438 0.048 0.388 -0.341 11.785 3.961 0.068 C6 #19 O1 #4 2.874 0.762 1.504 -0.742 -14.569 3.747 0.067 C6 #19 C3 #5 3.286 0.173 0.613 -0.440 14.543 3.938 0.068 C6 #19 C5 #7 3.962 -0.068 0.063 -0.130 6.955 3.938 0.068 C6 #19 O3 #9 3.568 -0.058 0.137 -0.195 -18.731 3.771 0.068 C6 #19 H5 #14 3.632 -0.028 0.025 -0.053 0.000 3.599 0.028 C6 #19 N3 #18 3.522 -0.032 0.223 -0.255 -13.830 3.867 0.069 N4 #20 C1 #2 3.434 0.038 0.378 -0.340 -51.098 3.938 0.070 N4 #20 C3 #5 2.915 1.192 2.133 -0.941 -46.344 3.914 0.070 N4 #20 H3 #12 2.757 0.300 0.613 -0.313 0.000 3.563 0.030 N4 #20 H6 #15 2.163 0.048 0.163 -0.115 -51.028 2.602 0.017 N4 #20 N2 #17 3.471 -0.006 0.298 -0.303 20.448 3.890 0.072 C7 #21 C1 #2 3.890 -0.067 0.085 -0.153 19.849 3.961 0.068 C7 #21 C2 #3 3.004 0.908 1.720 -0.812 12.557 3.961 0.068 C7 #21 C5 #7 3.262 0.205 0.666 -0.461 5.896 3.938 0.068 C7 #21 O3 #9 3.039 0.353 0.904 -0.551 -20.465 3.771 0.068 C7 #21 N2 #17 3.137 0.402 0.990 -0.588 -7.442 3.914 0.070 C7 #21 N3 #18 3.776 -0.068 0.094 -0.162 -16.065 3.867 0.069 C7 #21 C6 #19 4.190 -0.060 0.030 -0.090 6.582 3.938 0.068 C7 #21 N4 #20 3.334 0.102 0.499 -0.397 -23.356 3.914 0.070 C8 #22 N1 #1 3.552 -0.028 0.235 -0.263 -8.500 3.914 0.070 C8 #22 H3 #12 2.910 0.138 0.361 -0.223 0.000 3.599 0.028 C8 #22 H7 #16 3.271 -0.033 0.034 -0.067 8.400 3.276 0.033 C8 #22 N2 #17 3.848 -0.069 0.087 -0.156 -8.113 3.914 0.070 C8 #22 C6 #19 4.113 -0.063 0.039 -0.102 6.703 3.938 0.068 O4 #23 N1 #1 3.279 0.028 0.364 -0.336 22.338 3.742 0.071 O4 #23 C2 #3 3.220 0.114 0.507 -0.393 -37.976 3.799 0.067 O4 #23 O2 #8 2.618 1.514 2.623 -1.109 43.158 3.558 0.076 O4 #23 H3 #12 2.601 0.303 0.650 -0.347 0.000 3.325 0.035 O4 #23 H4 #13 2.888 0.024 0.201 -0.177 0.000 3.325 0.035 O4 #23 N2 #17 4.139 -0.054 0.019 -0.073 18.334 3.742 0.071 O4 #23 N3 #18 4.021 -0.058 0.023 -0.082 36.664 3.682 0.073 O4 #23 N4 #20 3.000 0.407 1.004 -0.597 62.927 3.742 0.071 O4 #23 C8 #22 3.636 -0.065 0.108 -0.172 -12.863 3.771 0.068 O5 #24 C1 #2 4.216 -0.050 0.017 -0.068 -36.662 3.799 0.067 O5 #24 C2 #3 3.688 -0.065 0.098 -0.163 -20.521 3.799 0.067 O5 #24 O2 #8 3.108 0.038 0.406 -0.368 30.036 3.558 0.076 O5 #24 O3 #9 2.967 0.199 0.696 -0.497 31.439 3.558 0.076 O5 #24 H4 #13 3.331 -0.035 0.035 -0.070 0.000 3.325 0.035 O5 #24 H5 #14 2.598 0.307 0.656 -0.349 0.000 3.325 0.035 O5 #24 N2 #17 2.887 0.751 1.516 -0.765 16.152 3.742 0.071 O5 #24 C6 #19 3.086 0.265 0.765 -0.500 -17.797 3.771 0.068 O5 #24 N4 #20 4.295 -0.046 0.012 -0.058 36.377 3.742 0.071 O5 #24 O4 #23 3.639 -0.075 0.057 -0.132 25.709 3.558 0.076 H8 #25 N1 #1 2.740 0.329 0.655 -0.326 0.000 3.563 0.030 H8 #25 C1 #2 3.356 -0.018 0.074 -0.092 0.000 3.633 0.027 H8 #25 C3 #5 3.079 0.035 0.190 -0.155 0.000 3.599 0.028 H8 #25 C5 #7 3.232 -0.006 0.107 -0.113 0.000 3.599 0.028 H8 #25 O3 #9 3.207 -0.034 0.056 -0.089 0.000 3.325 0.035 H8 #25 H5 #14 2.745 -0.014 0.058 -0.072 0.000 2.970 0.022 H8 #25 C8 #22 3.390 -0.023 0.060 -0.083 0.000 3.599 0.028 H8 #25 O5 #24 2.419 0.803 1.355 -0.552 0.000 3.325 0.035 H9 #26 N1 #1 3.377 -0.026 0.059 -0.084 0.000 3.563 0.030 H9 #26 C1 #2 2.664 0.570 0.979 -0.409 0.000 3.633 0.027 H9 #26 O1 #4 2.638 0.196 0.494 -0.298 0.000 3.280 0.036 H9 #26 O3 #9 3.591 -0.030 0.013 -0.043 0.000 3.325 0.035 H10 #27 H6 #15 2.730 -0.020 0.012 -0.032 19.111 2.614 0.022 H10 #27 N3 #18 2.435 -0.016 0.033 -0.049 -26.495 2.561 0.018 H11 #28 N1 #1 2.665 0.481 0.870 -0.390 0.000 3.563 0.030 H11 #28 C1 #2 3.338 -0.016 0.079 -0.095 0.000 3.633 0.027 H11 #28 C2 #3 3.021 0.076 0.258 -0.182 0.000 3.633 0.027 H11 #28 C5 #7 3.211 -0.002 0.116 -0.118 0.000 3.599 0.028 H11 #28 O2 #8 3.334 -0.035 0.034 -0.069 0.000 3.325 0.035 H11 #28 O3 #9 2.516 0.487 0.917 -0.429 0.000 3.325 0.035 H11 #28 H3 #12 3.067 -0.021 0.014 -0.035 0.000 2.970 0.022 H11 #28 H4 #13 2.444 0.075 0.228 -0.153 0.000 2.970 0.022 H11 #28 H6 #15 2.347 0.045 0.175 -0.131 0.000 2.792 0.021 H11 #28 N2 #17 2.789 0.252 0.543 -0.291 0.000 3.563 0.030 H11 #28 N3 #18 3.416 -0.031 0.041 -0.071 0.000 3.489 0.031 H11 #28 N4 #20 3.651 -0.029 0.022 -0.051 0.000 3.563 0.030 H11 #28 C8 #22 2.856 0.191 0.443 -0.252 0.000 3.599 0.028 H11 #28 O5 #24 2.915 0.013 0.180 -0.166 0.000 3.325 0.035 H12 #29 C3 #5 3.096 0.029 0.179 -0.150 0.000 3.599 0.028 H12 #29 O2 #8 2.494 0.548 1.002 -0.454 0.000 3.325 0.035 H12 #29 O3 #9 3.369 -0.035 0.030 -0.065 0.000 3.325 0.035 H12 #29 H4 #13 2.791 -0.017 0.047 -0.065 0.000 2.970 0.022 H12 #29 H5 #14 2.535 0.029 0.150 -0.121 0.000 2.970 0.022 H12 #29 C7 #21 3.291 -0.015 0.086 -0.101 0.000 3.599 0.028 H13 #30 C4 #6 2.903 0.144 0.371 -0.227 0.000 3.599 0.028 H13 #30 H4 #13 2.679 -0.006 0.078 -0.084 0.000 2.970 0.022 H13 #30 H7 #16 2.314 0.063 0.207 -0.143 0.000 2.792 0.021 H13 #30 O5 #24 3.372 -0.035 0.029 -0.064 0.000 3.325 0.035 H13 #30 H12 #29 2.449 0.072 0.223 -0.151 0.000 2.970 0.022 H14 #31 C3 #5 3.194 -0.032 0.046 -0.078 26.580 3.276 0.033 H14 #31 H4 #13 2.376 0.032 0.153 -0.121 0.000 2.792 0.021 H14 #31 C7 #21 2.391 0.723 1.229 -0.506 11.425 3.276 0.033 H14 #31 C8 #22 3.209 -0.033 0.043 -0.076 8.560 3.276 0.033 H14 #31 O4 #23 2.045 0.057 0.186 -0.128 -43.120 2.469 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (S)-2-AMINO-9-(2-DEOXY-ALPHA-D-ERYTHRO-PENTOFURANOSYL)PURIN 981051422 New Structure Name/Conformational Index: VICGET RING 1 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 9 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC RING 2 HAS 1 SUBRINGS PI PAIR ON O OR S 20 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD C1 #2 CB N2 #3 NPYD C2 #4 C5A C3 #5 C5B C4 #6 CB N3 #7 N5B C5 #8 C5A N4 #9 NPYL N5 #10 NC=N S1 #11 S=O O1 #12 O=S N6 #13 NR C6 #14 CR C7 #15 CR C8 #16 CR C9 #17 CR C10 #18 CR O2 #19 OR O3 #20 OR O4 #21 OR H1 #22 HC H2 #23 HNCN H3 #24 HNCN H4 #25 HNR H5 #26 HNR H6 #27 HC H7 #28 HC H8 #29 HC H9 #30 HC H10 #31 HC H12 #32 HC H13 #33 HOR H14 #34 HOR H11 #35 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 C1 #2 37 N2 #3 38 C2 #4 63 C3 #5 64 C4 #6 37 N3 #7 66 C5 #8 63 N4 #9 39 N5 #10 40 S1 #11 17 O1 #12 7 N6 #13 8 C6 #14 1 C7 #15 1 C8 #16 1 C9 #17 1 C10 #18 1 O2 #19 6 O3 #20 6 O4 #21 6 H1 #22 5 H2 #23 28 H3 #24 28 H4 #25 23 H5 #26 23 H6 #27 5 H7 #28 5 H8 #29 5 H9 #30 5 H10 #31 5 H12 #32 5 H13 #33 21 H14 #34 21 H11 #35 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 N2 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N3 #7 0.000 C5 #8 0.000 N4 #9 0.000 N5 #10 0.000 S1 #11 0.000 O1 #12 0.000 N6 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 O2 #19 0.000 O3 #20 0.000 O4 #21 0.000 H1 #22 0.000 H2 #23 0.000 H3 #24 0.000 H4 #25 0.000 H5 #26 0.000 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H12 #32 0.000 H13 #33 0.000 H14 #34 0.000 H11 #35 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 C1 #2 0.720 N2 #3 -0.567 C2 #4 0.105 C3 #5 0.227 C4 #6 0.374 N3 #7 -0.565 C5 #8 0.037 N4 #9 0.048 N5 #10 -0.900 S1 #11 0.498 O1 #12 -0.500 N6 #13 -0.782 C6 #14 0.536 C7 #15 0.000 C8 #16 0.280 C9 #17 0.280 C10 #18 0.280 O2 #19 -0.680 O3 #20 -0.560 O4 #21 -0.680 H1 #22 0.150 H2 #23 0.400 H3 #24 0.400 H4 #25 0.360 H5 #26 0.360 H6 #27 0.000 H7 #28 0.000 H8 #29 0.000 H9 #30 0.000 H10 #31 0.000 H12 #32 0.000 H13 #33 0.400 H14 #34 0.400 H11 #35 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -12.61647 Bond Stretching 1.83028 Angle Bending 11.91449 Out-of-Plane Bending 0.56872 Stretch-Bend 0.63785 Bond Torsion Rotatable Bonds 10.59228 Ring Bonds 7.11126 Total Torsion 17.70354 Nonbonded vdW Repulsion 59.00447 vdW Attraction -36.36788 Net vdW 22.63659 Electrostatic -67.90795 RMS gradient = 3.57E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 38 37 0 1.340 1.333 0.007 0.019 5.737 N1 #1 C4 #6 38 37 0 1.364 1.333 0.031 0.375 5.737 C1 #2 N2 #3 37 38 0 1.342 1.333 0.009 0.031 5.737 C1 #2 N5 #10 37 40 0 1.379 1.398 -0.019 0.159 6.168 N2 #3 C2 #4 38 63 0 1.343 1.330 0.013 0.083 7.299 C2 #4 C3 #5 63 64 0 1.384 1.377 0.007 0.024 7.118 C2 #4 N4 #9 63 39 0 1.370 1.364 0.006 0.014 6.301 C3 #5 C4 #6 64 37 0 1.386 1.379 0.007 0.023 6.161 C3 #5 N3 #7 64 66 0 1.376 1.369 0.007 0.015 4.456 C4 #6 S1 #11 37 17 0 1.788 1.787 0.001 0.000 3.098 N3 #7 C5 #8 66 63 0 1.318 1.313 0.005 0.017 8.326 C5 #8 N4 #9 63 39 0 1.369 1.364 0.005 0.009 6.301 C5 #8 H1 #22 63 5 0 1.083 1.080 0.003 0.004 5.531 N4 #9 C6 #14 39 1 0 1.453 1.445 0.008 0.027 6.114 N5 #10 H2 #23 40 28 0 1.010 1.018 -0.008 0.028 6.576 N5 #10 H3 #24 40 28 0 1.011 1.018 -0.007 0.025 6.576 S1 #11 O1 #12 17 7 0 1.500 1.500 0.000 0.000 8.770 S1 #11 N6 #13 17 8 0 1.675 1.663 0.012 0.040 3.901 N6 #13 H4 #25 8 23 0 1.017 1.019 -0.002 0.001 6.490 N6 #13 H5 #26 8 23 0 1.023 1.019 0.004 0.007 6.490 C6 #14 C7 #15 1 1 0 1.522 1.508 0.014 0.057 4.258 C6 #14 O3 #20 1 6 0 1.442 1.418 0.024 0.193 5.047 C6 #14 H6 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #15 C8 #16 1 1 0 1.508 1.508 0.000 0.000 4.258 C7 #15 H7 #28 1 5 0 1.096 1.093 0.003 0.002 4.766 C7 #15 H8 #29 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #16 C9 #17 1 1 0 1.529 1.508 0.021 0.131 4.258 C8 #16 O2 #19 1 6 0 1.429 1.418 0.011 0.044 5.047 C8 #16 H9 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #17 C10 #18 1 1 0 1.531 1.508 0.023 0.154 4.258 C9 #17 O3 #20 1 6 0 1.448 1.418 0.030 0.308 5.047 C9 #17 H10 #31 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #18 O4 #21 1 6 0 1.426 1.418 0.008 0.021 5.047 C10 #18 H12 #32 1 5 0 1.095 1.093 0.002 0.002 4.766 C10 #18 H11 #35 1 5 0 1.094 1.093 0.001 0.001 4.766 O2 #19 H13 #33 6 21 0 0.974 0.972 0.002 0.003 7.794 O4 #21 H14 #34 6 21 0 0.976 0.972 0.004 0.007 7.794 TOTAL BOND STRAIN ENERGY = 1.8303 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 37 38 37 0 117.861 115.406 2.455 0.141 1.085 N1 C1 #2 N2 38 37 38 0 126.838 128.938 -2.100 0.071 0.725 N1 C1 #2 N5 38 37 40 0 116.365 123.755 -7.390 1.289 1.024 N2 C1 #2 N5 38 37 40 0 116.776 123.755 -6.979 1.147 1.024 C1 N2 #3 C2 37 38 63 0 112.521 110.181 2.340 0.145 1.230 N2 C2 #4 C3 38 63 64 0 127.245 126.513 0.732 0.011 0.910 N2 C2 #4 N4 38 63 39 0 127.631 124.814 2.817 0.174 1.022 C3 C2 #4 N4 64 63 39 0 105.123 107.255 -2.132 0.082 0.813 C2 C3 #5 C4 63 64 37 0 114.823 117.966 -3.143 0.201 0.906 C2 C3 #5 N3 63 64 66 0 110.672 111.621 -0.949 0.021 1.038 C4 C3 #5 N3 37 64 66 0 134.505 130.337 4.168 0.312 0.845 N1 C4 #6 C3 38 37 64 0 120.691 116.605 4.086 0.380 1.070 N1 C4 #6 S1 38 37 17 0 116.837 110.828 6.009 0.894 1.179 C3 C4 #6 S1 64 37 17 0 122.473 118.357 4.116 0.341 0.946 C3 N3 #7 C5 64 66 63 0 104.968 103.779 1.189 0.037 1.206 N3 C5 #8 N4 66 63 39 0 111.959 110.865 1.094 0.026 1.012 N3 C5 #8 H1 66 63 5 0 125.423 125.134 0.289 0.001 0.643 N4 C5 #8 H1 39 63 5 0 122.618 121.127 1.491 0.030 0.617 C2 N4 #9 C5 63 39 63 0 107.276 109.599 -2.323 0.138 1.152 C2 N4 #9 C6 63 39 1 0 124.610 123.380 1.230 0.028 0.854 C5 N4 #9 C6 63 39 1 0 128.113 123.380 4.733 0.406 0.854 C1 N5 #10 H2 37 40 28 0 110.427 110.288 0.139 0.000 0.662 C1 N5 #10 H3 37 40 28 0 110.289 110.288 0.001 0.000 0.662 H2 N5 #10 H3 28 40 28 0 116.941 109.160 7.781 0.703 0.560 C4 S1 #11 O1 37 17 7 0 105.685 104.313 1.372 0.061 1.500 C4 S1 #11 N6 37 17 8 0 95.692 91.169 4.523 0.733 1.687 O1 S1 #11 N6 7 17 8 0 110.133 113.808 -3.675 0.437 1.438 S1 N6 #13 H4 17 8 23 0 112.324 116.842 -4.518 0.299 0.647 S1 N6 #13 H5 17 8 23 0 113.206 116.842 -3.636 0.192 0.647 H4 N6 #13 H5 23 8 23 0 104.365 105.998 -1.633 0.035 0.595 N4 C6 #14 C7 39 1 1 0 113.843 109.170 4.673 0.429 0.927 N4 C6 #14 O3 39 1 6 0 109.670 106.464 3.206 0.327 1.485 N4 C6 #14 H6 39 1 5 0 106.514 106.299 0.215 0.001 0.811 C7 C6 #14 O3 1 1 6 0 107.978 108.133 -0.155 0.001 0.992 C7 C6 #14 H6 1 1 5 0 111.152 110.549 0.603 0.005 0.636 O3 C6 #14 H6 6 1 5 0 107.512 108.577 -1.065 0.020 0.781 C6 C7 #15 C8 1 1 1 0 102.985 109.608 -6.623 0.856 0.851 C6 C7 #15 H7 1 1 5 0 109.096 110.549 -1.453 0.030 0.636 C6 C7 #15 H8 1 1 5 0 113.331 110.549 2.782 0.106 0.636 C8 C7 #15 H7 1 1 5 0 109.491 110.549 -1.058 0.016 0.636 C8 C7 #15 H8 1 1 5 0 113.792 110.549 3.243 0.143 0.636 H7 C7 #15 H8 5 1 5 0 108.005 108.836 -0.831 0.008 0.516 C7 C8 #16 C9 1 1 1 0 104.010 109.608 -5.598 0.608 0.851 C7 C8 #16 O2 1 1 6 0 108.742 108.133 0.609 0.008 0.992 C7 C8 #16 H9 1 1 5 0 113.802 110.549 3.253 0.144 0.636 C9 C8 #16 O2 1 1 6 0 109.209 108.133 1.076 0.025 0.992 C9 C8 #16 H9 1 1 5 0 113.356 110.549 2.807 0.108 0.636 O2 C8 #16 H9 6 1 5 0 107.589 108.577 -0.988 0.017 0.781 C8 C9 #17 C10 1 1 1 0 113.437 109.608 3.829 0.266 0.851 C8 C9 #17 O3 1 1 6 0 107.096 108.133 -1.037 0.024 0.992 C8 C9 #17 H10 1 1 5 0 111.245 110.549 0.696 0.007 0.636 C10 C9 #17 O3 1 1 6 0 108.278 108.133 0.145 0.000 0.992 C10 C9 #17 H10 1 1 5 0 109.020 110.549 -1.529 0.033 0.636 O3 C9 #17 H10 6 1 5 0 107.544 108.577 -1.033 0.018 0.781 C9 C10 #18 O4 1 1 6 0 111.342 108.133 3.209 0.219 0.992 C9 C10 #18 H12 1 1 5 0 110.523 110.549 -0.026 0.000 0.636 C9 C10 #18 H11 1 1 5 0 110.764 110.549 0.215 0.001 0.636 O4 C10 #18 H12 6 1 5 0 107.471 108.577 -1.106 0.021 0.781 O4 C10 #18 H11 6 1 5 0 108.288 108.577 -0.289 0.001 0.781 H12 C10 #18 H11 5 1 5 0 108.330 108.836 -0.506 0.003 0.516 C8 O2 #19 H13 1 6 21 0 108.074 106.503 1.571 0.042 0.793 C6 O3 #20 C9 1 6 1 0 108.742 106.926 1.816 0.085 1.197 C10 O4 #21 H14 1 6 21 0 105.860 106.503 -0.643 0.007 0.793 TOTAL ANGLE STRAIN ENERGY = 11.9145 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C4 37 38 37 0 117.861 2.455 0.007 -0.014 -0.342 C4 N1 #1 C1 37 38 37 0 117.861 2.455 0.031 -0.066 -0.342 N1 C1 #2 N2 38 37 38 0 126.838 -2.100 0.007 0.019 -0.516 N2 C1 #2 N1 38 37 38 0 126.838 -2.100 0.009 0.024 -0.516 N1 C1 #2 N5 38 37 40 0 116.365 -7.390 0.007 -0.038 0.300 N5 C1 #2 N1 40 37 38 0 116.365 -7.390 -0.019 0.103 0.300 N2 C1 #2 N5 38 37 40 0 116.776 -6.979 0.009 -0.046 0.300 N5 C1 #2 N2 40 37 38 0 116.776 -6.979 -0.019 0.098 0.300 C1 N2 #3 C2 37 38 63 0 112.521 2.340 0.009 0.015 0.300 C2 N2 #3 C1 63 38 37 0 112.521 2.340 0.013 0.022 0.300 N2 C2 #4 C3 38 63 64 0 127.245 0.732 0.013 0.007 0.300 C3 C2 #4 N2 64 63 38 0 127.245 0.732 0.007 0.004 0.300 N2 C2 #4 N4 38 63 39 0 127.631 2.817 0.013 0.027 0.300 N4 C2 #4 N2 39 63 38 0 127.631 2.817 0.006 0.012 0.300 C3 C2 #4 N4 64 63 39 0 105.123 -2.132 0.007 -0.015 0.409 N4 C2 #4 C3 39 63 64 0 105.123 -2.132 0.006 -0.013 0.422 C2 C3 #5 C4 63 64 37 0 114.823 -3.143 0.007 -0.016 0.299 C4 C3 #5 C2 37 64 63 0 114.823 -3.143 0.007 -0.003 0.059 C2 C3 #5 N3 63 64 66 0 110.672 -0.949 0.007 -0.003 0.171 N3 C3 #5 C2 66 64 63 0 110.672 -0.949 0.007 -0.001 0.078 C4 C3 #5 N3 37 64 66 0 134.505 4.168 0.007 0.023 0.300 N3 C3 #5 C4 66 64 37 0 134.505 4.168 0.007 0.021 0.300 N1 C4 #6 C3 38 37 64 0 120.691 4.086 0.031 0.096 0.300 C3 C4 #6 N1 64 37 38 0 120.691 4.086 0.007 0.022 0.300 N1 C4 #6 S1 38 37 17 0 116.837 6.009 0.031 0.141 0.300 S1 C4 #6 N1 17 37 38 0 116.837 6.009 0.001 0.008 0.500 C3 C4 #6 S1 64 37 17 0 122.473 4.116 0.007 0.022 0.300 S1 C4 #6 C3 17 37 64 0 122.473 4.116 0.001 0.006 0.500 C3 N3 #7 C5 64 66 63 0 104.968 1.189 0.007 -0.004 -0.173 C5 N3 #7 C3 63 66 64 0 104.968 1.189 0.005 0.003 0.213 N3 C5 #8 N4 66 63 39 0 111.959 1.094 0.005 0.008 0.525 N4 C5 #8 N3 39 63 66 0 111.959 1.094 0.005 0.005 0.436 N3 C5 #8 H1 66 63 5 0 125.423 0.289 0.005 0.002 0.464 H1 C5 #8 N3 5 63 66 0 125.423 0.289 0.003 0.000 0.110 N4 C5 #8 H1 39 63 5 0 122.618 1.491 0.005 0.011 0.654 H1 C5 #8 N4 5 63 39 0 122.618 1.491 0.003 0.000 0.009 C2 N4 #9 C5 63 39 63 0 107.276 -2.323 0.006 -0.015 0.469 C5 N4 #9 C2 63 39 63 0 107.276 -2.323 0.005 -0.012 0.469 C2 N4 #9 C6 63 39 1 0 124.610 1.230 0.006 0.009 0.500 C6 N4 #9 C2 1 39 63 0 124.610 1.230 0.008 0.008 0.313 C5 N4 #9 C6 63 39 1 0 128.113 4.733 0.005 0.027 0.500 C6 N4 #9 C5 1 39 63 0 128.113 4.733 0.008 0.029 0.313 C1 N5 #10 H2 37 40 28 0 110.427 0.139 -0.019 -0.003 0.423 H2 N5 #10 C1 28 40 37 0 110.427 0.139 -0.008 0.000 0.186 C1 N5 #10 H3 37 40 28 0 110.289 0.001 -0.019 0.000 0.423 H3 N5 #10 C1 28 40 37 0 110.289 0.001 -0.007 0.000 0.186 H2 N5 #10 H3 28 40 28 0 116.941 7.781 -0.008 -0.014 0.094 H3 N5 #10 H2 28 40 28 0 116.941 7.781 -0.007 -0.013 0.094 C4 S1 #11 O1 37 17 7 0 105.685 1.372 0.001 0.001 0.300 O1 S1 #11 C4 7 17 37 0 105.685 1.372 0.000 0.000 0.300 C4 S1 #11 N6 37 17 8 0 95.692 4.523 0.001 0.004 0.300 N6 S1 #11 C4 8 17 37 0 95.692 4.523 0.012 0.041 0.300 O1 S1 #11 N6 7 17 8 0 110.133 -3.675 0.000 0.000 0.300 N6 S1 #11 O1 8 17 7 0 110.133 -3.675 0.012 -0.034 0.300 S1 N6 #13 H4 17 8 23 0 112.324 -4.518 0.012 -0.048 0.350 H4 N6 #13 S1 23 8 17 0 112.324 -4.518 -0.002 0.001 0.050 S1 N6 #13 H5 17 8 23 0 113.206 -3.636 0.012 -0.039 0.350 H5 N6 #13 S1 23 8 17 0 113.206 -3.636 0.004 -0.002 0.050 H4 N6 #13 H5 23 8 23 0 104.365 -1.633 -0.002 0.001 0.190 H5 N6 #13 H4 23 8 23 0 104.365 -1.633 0.004 -0.003 0.190 N4 C6 #14 C7 39 1 1 0 113.843 4.673 0.008 0.055 0.595 C7 C6 #14 N4 1 1 39 0 113.843 4.673 0.014 0.023 0.144 N4 C6 #14 O3 39 1 6 0 109.670 3.206 0.008 0.019 0.300 O3 C6 #14 N4 6 1 39 0 109.670 3.206 0.024 0.057 0.300 N4 C6 #14 H6 39 1 5 0 106.514 0.215 0.008 0.003 0.607 H6 C6 #14 N4 5 1 39 0 106.514 0.215 0.003 0.000 0.092 C7 C6 #14 O3 1 1 6 0 107.978 -0.155 0.014 -0.001 0.173 O3 C6 #14 C7 6 1 1 0 107.978 -0.155 0.024 -0.004 0.417 C7 C6 #14 H6 1 1 5 0 111.152 0.603 0.014 0.005 0.227 H6 C6 #14 C7 5 1 1 0 111.152 0.603 0.003 0.000 0.070 O3 C6 #14 H6 6 1 5 0 107.512 -1.065 0.024 -0.028 0.436 H6 C6 #14 O3 5 1 6 0 107.512 -1.065 0.003 0.000 0.013 C6 C7 #15 C8 1 1 1 0 102.985 -6.623 0.014 -0.047 0.206 C8 C7 #15 C6 1 1 1 0 102.985 -6.623 0.000 -0.002 0.206 C6 C7 #15 H7 1 1 5 0 109.096 -1.453 0.014 -0.011 0.227 H7 C7 #15 C6 5 1 1 0 109.096 -1.453 0.003 -0.001 0.070 C6 C7 #15 H8 1 1 5 0 113.331 2.782 0.014 0.022 0.227 H8 C7 #15 C6 5 1 1 0 113.331 2.782 0.002 0.001 0.070 C8 C7 #15 H7 1 1 5 0 109.491 -1.058 0.000 0.000 0.227 H7 C7 #15 C8 5 1 1 0 109.491 -1.058 0.003 0.000 0.070 C8 C7 #15 H8 1 1 5 0 113.792 3.243 0.000 0.001 0.227 H8 C7 #15 C8 5 1 1 0 113.792 3.243 0.002 0.001 0.070 H7 C7 #15 H8 5 1 5 0 108.005 -0.831 0.003 -0.001 0.115 H8 C7 #15 H7 5 1 5 0 108.005 -0.831 0.002 0.000 0.115 C7 C8 #16 C9 1 1 1 0 104.010 -5.598 0.000 -0.001 0.206 C9 C8 #16 C7 1 1 1 0 104.010 -5.598 0.021 -0.061 0.206 C7 C8 #16 O2 1 1 6 0 108.742 0.609 0.000 0.000 0.173 O2 C8 #16 C7 6 1 1 0 108.742 0.609 0.011 0.007 0.417 C7 C8 #16 H9 1 1 5 0 113.802 3.253 0.000 0.001 0.227 H9 C8 #16 C7 5 1 1 0 113.802 3.253 0.001 0.001 0.070 C9 C8 #16 O2 1 1 6 0 109.209 1.076 0.021 0.010 0.173 O2 C8 #16 C9 6 1 1 0 109.209 1.076 0.011 0.013 0.417 C9 C8 #16 H9 1 1 5 0 113.356 2.807 0.021 0.034 0.227 H9 C8 #16 C9 5 1 1 0 113.356 2.807 0.001 0.000 0.070 O2 C8 #16 H9 6 1 5 0 107.589 -0.988 0.011 -0.012 0.436 H9 C8 #16 O2 5 1 6 0 107.589 -0.988 0.001 0.000 0.013 C8 C9 #17 C10 1 1 1 0 113.437 3.829 0.021 0.042 0.206 C10 C9 #17 C8 1 1 1 0 113.437 3.829 0.023 0.046 0.206 C8 C9 #17 O3 1 1 6 0 107.096 -1.037 0.021 -0.010 0.173 O3 C9 #17 C8 6 1 1 0 107.096 -1.037 0.030 -0.033 0.417 C8 C9 #17 H10 1 1 5 0 111.245 0.696 0.021 0.008 0.227 H10 C9 #17 C8 5 1 1 0 111.245 0.696 0.003 0.000 0.070 C10 C9 #17 O3 1 1 6 0 108.278 0.145 0.023 0.001 0.173 O3 C9 #17 C10 6 1 1 0 108.278 0.145 0.030 0.005 0.417 C10 C9 #17 H10 1 1 5 0 109.020 -1.529 0.023 -0.020 0.227 H10 C9 #17 C10 5 1 1 0 109.020 -1.529 0.003 -0.001 0.070 O3 C9 #17 H10 6 1 5 0 107.544 -1.033 0.030 -0.034 0.436 H10 C9 #17 O3 5 1 6 0 107.544 -1.033 0.003 0.000 0.013 C9 C10 #18 O4 1 1 6 0 111.342 3.209 0.023 0.032 0.173 O4 C10 #18 C9 6 1 1 0 111.342 3.209 0.008 0.026 0.417 C9 C10 #18 H12 1 1 5 0 110.523 -0.026 0.023 0.000 0.227 H12 C10 #18 C9 5 1 1 0 110.523 -0.026 0.002 0.000 0.070 C9 C10 #18 H11 1 1 5 0 110.764 0.215 0.023 0.003 0.227 H11 C10 #18 C9 5 1 1 0 110.764 0.215 0.001 0.000 0.070 O4 C10 #18 H12 6 1 5 0 107.471 -1.106 0.008 -0.009 0.436 H12 C10 #18 O4 5 1 6 0 107.471 -1.106 0.002 0.000 0.013 O4 C10 #18 H11 6 1 5 0 108.288 -0.289 0.008 -0.002 0.436 H11 C10 #18 O4 5 1 6 0 108.288 -0.289 0.001 0.000 0.013 H12 C10 #18 H11 5 1 5 0 108.330 -0.506 0.002 0.000 0.115 H11 C10 #18 H12 5 1 5 0 108.330 -0.506 0.001 0.000 0.115 C8 O2 #19 H13 1 6 21 0 108.074 1.571 0.011 0.011 0.256 H13 O2 #19 C8 21 6 1 0 108.074 1.571 0.002 0.001 0.143 C6 O3 #20 C9 1 6 1 0 108.742 1.816 0.024 0.033 0.309 C9 O3 #20 C6 1 6 1 0 108.742 1.816 0.030 0.042 0.309 C10 O4 #21 H14 1 6 21 0 105.860 -0.643 0.008 -0.003 0.256 H14 O4 #21 C10 21 6 1 0 105.860 -0.643 0.004 -0.001 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6379 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N2 N5 #10 38 37 38 40 -1.556 0.002 0.035 N1 C1 N5 N2 #3 38 37 40 38 1.390 0.001 0.035 N2 C1 N5 N1 #1 38 37 40 38 -1.395 0.001 0.035 N2 C2 C3 N4 #9 38 63 64 39 -0.248 0.000 0.050 N2 C2 N4 C3 #5 38 63 39 64 0.249 0.000 0.050 C3 C2 N4 N2 #3 64 63 39 38 -0.204 0.000 0.050 C2 C3 C4 N3 #7 63 64 37 66 0.241 0.000 0.040 C2 C3 N3 C4 #6 63 64 66 37 -0.234 0.000 0.040 C4 C3 N3 C2 #4 37 64 66 63 0.307 0.000 0.040 N1 C4 C3 S1 #11 38 37 64 17 0.000 0.000 0.035 N1 C4 S1 C3 #5 38 37 17 64 0.000 0.000 0.035 C3 C4 S1 N1 #1 64 37 17 38 0.000 0.000 0.035 N3 C5 N4 H1 #22 66 63 39 5 0.164 0.000 0.068 N3 C5 H1 N4 #9 66 63 5 39 -0.187 0.000 0.068 N4 C5 H1 N3 #7 39 63 5 66 0.181 0.000 0.068 C2 N4 C5 C6 #14 63 39 63 1 0.228 0.000 0.012 C2 N4 C6 C5 #8 63 39 1 63 -0.265 0.000 0.012 C5 N4 C6 C2 #4 63 39 1 63 0.277 0.000 0.012 C1 N5 H2 H3 #24 37 40 28 28 -45.256 0.180 0.004 C1 N5 H3 H2 #23 37 40 28 28 45.204 0.179 0.004 H2 N5 H3 C1 #2 28 40 28 37 -48.298 0.205 0.004 C4 S1 O1 N6 #13 37 17 7 8 66.552 0.000 0.000 C4 S1 N6 O1 #12 37 17 8 7 -62.578 0.000 0.000 O1 S1 N6 C4 #6 7 17 8 37 70.176 0.000 0.000 S1 N6 H4 H5 #26 17 8 23 23 54.322 0.000 0.000 S1 N6 H5 H4 #25 17 8 23 23 -54.842 0.000 0.000 H4 N6 H5 S1 #11 23 8 23 17 50.866 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5687 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 N2 #3 C2 38 37 38 63 0 -1.372 0.004 0.000 7.000 0.000 N1 C1 #2 N5 #10 H2 38 37 40 28 0 -155.444 0.691 0.000 4.000 0.000 N1 C1 #2 N5 #10 H3 38 37 40 28 0 -24.666 0.697 0.000 4.000 0.000 N1 C4 #6 C3 #5 C2 38 37 64 63 0 -0.970 0.002 0.000 7.000 0.000 N1 C4 #6 C3 #5 N3 38 37 64 66 0 178.691 0.004 0.000 7.000 0.000 N1 C4 #6 S1 #11 O1 38 37 17 7 0 84.070 1.408 0.000 1.423 0.000 N1 C4 #6 S1 #11 N6 38 37 17 8 0 -28.714 0.328 0.000 1.423 0.000 C1 N1 #1 C4 #6 C3 37 38 37 64 0 0.904 0.002 0.000 7.000 0.000 C1 N1 #1 C4 #6 S1 37 38 37 17 0 -179.077 0.002 0.000 7.000 0.000 C1 N2 #3 C2 #4 C3 37 38 63 64 0 1.267 0.003 0.000 7.000 0.000 C1 N2 #3 C2 #4 N4 37 38 63 39 0 -179.046 0.002 0.000 7.000 0.000 N2 C1 #2 N1 #1 C4 38 37 38 37 0 0.364 0.000 0.000 7.000 0.000 N2 C1 #2 N5 #10 H2 38 37 40 28 0 22.998 0.611 0.000 4.000 0.000 N2 C1 #2 N5 #10 H3 38 37 40 28 0 153.777 0.781 0.000 4.000 0.000 N2 C2 #4 C3 #5 C4 38 63 64 37 0 -0.177 0.000 0.000 7.000 0.000 N2 C2 #4 C3 #5 N3 38 63 64 66 0 -179.919 0.000 0.000 7.000 0.000 N2 C2 #4 N4 #9 C5 38 63 39 63 0 -179.780 0.000 0.000 4.000 0.000 N2 C2 #4 N4 #9 C6 38 63 39 1 0 0.497 0.000 0.000 4.000 0.000 C2 N2 #3 C1 #2 N5 63 38 37 40 0 -179.629 0.000 0.000 7.000 0.000 C2 C3 #5 C4 #6 S1 63 64 37 17 0 179.010 0.002 0.000 7.000 0.000 C2 C3 #5 N3 #7 C5 63 64 66 63 0 -0.506 0.001 0.000 7.000 0.000 C2 N4 #9 C5 #8 N3 63 39 63 66 0 -0.289 0.000 0.000 4.000 0.000 C2 N4 #9 C5 #8 H1 63 39 63 5 0 179.517 0.000 0.000 4.000 0.000 C2 N4 #9 C6 #14 C7 63 39 1 1 0 -80.613 -0.093 0.000 -0.080 -0.056 C2 N4 #9 C6 #14 O3 63 39 1 6 0 158.299 0.000 0.000 0.000 0.000 C2 N4 #9 C6 #14 H6 63 39 1 5 0 42.241 -0.023 0.000 0.000 -0.113 C3 C2 #4 N4 #9 C5 64 63 39 63 0 -0.038 0.000 0.000 4.000 0.000 C3 C2 #4 N4 #9 C6 64 63 39 1 0 -179.761 0.000 0.000 4.000 0.000 C3 C4 #6 S1 #11 O1 64 37 17 7 0 -95.911 1.408 0.000 1.423 0.000 C3 C4 #6 S1 #11 N6 64 37 17 8 0 151.305 0.328 0.000 1.423 0.000 C3 N3 #7 C5 #8 N4 64 66 63 39 0 0.483 0.000 0.000 7.000 0.000 C3 N3 #7 C5 #8 H1 64 66 63 5 0 -179.315 0.001 0.000 7.000 0.000 C4 N1 #1 C1 #2 N5 37 38 37 40 0 178.627 0.004 0.000 7.000 0.000 C4 C3 #5 C2 #4 N4 37 64 63 39 0 -179.920 0.000 0.000 7.000 0.000 C4 C3 #5 N3 #7 C5 37 64 66 63 0 179.823 0.000 0.000 7.000 0.000 C4 S1 #11 N6 #13 H4 37 17 8 23 0 129.842 0.839 0.000 1.423 0.000 C4 S1 #11 N6 #13 H5 37 17 8 23 0 11.948 0.061 0.000 1.423 0.000 N3 C3 #5 C2 #4 N4 66 64 63 39 0 0.338 0.000 0.000 7.000 0.000 N3 C3 #5 C4 #6 S1 66 64 37 17 0 -1.329 0.004 0.000 7.000 0.000 N3 C5 #8 N4 #9 C6 66 63 39 1 0 179.421 0.000 0.000 4.000 0.000 C5 N4 #9 C6 #14 C7 63 39 1 1 0 99.724 -0.119 0.000 -0.080 -0.056 C5 N4 #9 C6 #14 O3 63 39 1 6 0 -21.364 0.000 0.000 0.000 0.000 C5 N4 #9 C6 #14 H6 63 39 1 5 0 -137.422 -0.091 0.000 0.000 -0.113 N4 C6 #14 C7 #15 C8 39 1 1 1 0 -95.938 0.196 0.000 0.000 0.300 N4 C6 #14 C7 #15 H7 39 1 1 5 0 147.819 0.155 0.000 0.000 0.278 N4 C6 #14 C7 #15 H8 39 1 1 5 0 27.451 0.157 0.000 0.000 0.278 N4 C6 #14 O3 #20 C9 39 1 6 1 0 113.288 0.194 0.000 0.000 0.200 O1 S1 #11 N6 #13 H4 7 17 8 23 0 20.822 0.180 0.000 1.423 0.000 O1 S1 #11 N6 #13 H5 7 17 8 23 0 -97.073 1.401 0.000 1.423 0.000 C6 N4 #9 C5 #8 H1 1 39 63 5 0 -0.774 0.001 0.000 4.000 0.000 C6 C7 #15 C8 #16 C9 1 1 1 1 5 -29.890 0.565 0.144 -0.547 1.126 C6 C7 #15 C8 #16 O2 1 1 1 6 0 86.390 1.578 -0.688 1.757 0.477 C6 C7 #15 C8 #16 H9 1 1 1 5 0 -153.714 0.016 0.639 -0.630 0.264 C6 O3 #20 C9 #17 C8 1 6 1 1 5 -8.190 -0.564 0.000 0.243 -0.596 C6 O3 #20 C9 #17 C10 1 6 1 1 0 114.481 1.165 -0.681 0.755 0.755 C6 O3 #20 C9 #17 H10 1 6 1 5 0 -127.849 0.855 0.571 0.319 0.570 C7 C6 #14 O3 #20 C9 1 1 6 1 5 -11.275 -0.536 0.000 0.243 -0.596 C7 C8 #16 C9 #17 C10 1 1 1 1 0 -95.075 0.932 0.103 0.681 0.332 C7 C8 #16 C9 #17 O3 1 1 1 6 5 24.328 0.035 0.000 0.000 0.054 C7 C8 #16 C9 #17 H10 1 1 1 5 0 141.583 0.014 0.639 -0.630 0.264 C7 C8 #16 O2 #19 H13 1 1 6 21 0 70.137 0.255 0.000 0.270 0.237 C8 C7 #15 C6 #14 O3 1 1 1 6 5 26.088 0.032 0.000 0.000 0.054 C8 C7 #15 C6 #14 H6 1 1 1 5 0 143.783 0.016 0.639 -0.630 0.264 C8 C9 #17 C10 #18 O4 1 1 1 6 0 61.496 0.849 -0.688 1.757 0.477 C8 C9 #17 C10 #18 H12 1 1 1 5 0 -179.135 0.000 0.639 -0.630 0.264 C8 C9 #17 C10 #18 H11 1 1 1 5 0 -59.065 0.020 0.639 -0.630 0.264 C9 C8 #16 C7 #15 H7 1 1 1 5 0 86.071 -0.181 0.639 -0.630 0.264 C9 C8 #16 C7 #15 H8 1 1 1 5 0 -152.972 0.016 0.639 -0.630 0.264 C9 C8 #16 O2 #19 H13 1 1 6 21 0 -176.975 0.002 0.000 0.270 0.237 C9 C10 #18 O4 #21 H14 1 1 6 21 0 73.212 0.275 0.000 0.270 0.237 C9 O3 #20 C6 #14 H6 1 6 1 5 0 -131.288 0.799 0.571 0.319 0.570 C10 C9 #17 C8 #16 O2 1 1 1 6 0 148.973 0.669 -0.688 1.757 0.477 C10 C9 #17 C8 #16 H9 1 1 1 5 0 29.038 0.589 0.639 -0.630 0.264 O2 C8 #16 C7 #15 H7 6 1 1 5 0 -157.649 0.216 -0.654 1.072 0.279 O2 C8 #16 C7 #15 H8 6 1 1 5 0 -36.692 -0.115 -0.654 1.072 0.279 O2 C8 #16 C9 #17 O3 6 1 1 6 0 -91.624 2.115 0.408 1.397 0.961 O2 C8 #16 C9 #17 H10 6 1 1 5 0 25.631 -0.250 -0.654 1.072 0.279 O3 C6 #14 C7 #15 H7 6 1 1 5 0 -90.155 0.887 -0.654 1.072 0.279 O3 C6 #14 C7 #15 H8 6 1 1 5 0 149.477 0.375 -0.654 1.072 0.279 O3 C9 #17 C8 #16 H9 6 1 1 5 0 148.441 0.396 -0.654 1.072 0.279 O3 C9 #17 C10 #18 O4 6 1 1 6 0 -57.230 1.307 0.408 1.397 0.961 O3 C9 #17 C10 #18 H12 6 1 1 5 0 62.139 0.359 -0.654 1.072 0.279 O3 C9 #17 C10 #18 H11 6 1 1 5 0 -177.790 0.002 -0.654 1.072 0.279 O4 C10 #18 C9 #17 H10 6 1 1 5 0 -173.951 0.017 -0.654 1.072 0.279 H6 C6 #14 C7 #15 H7 5 1 1 5 0 27.540 0.149 0.284 -1.386 0.314 H6 C6 #14 C7 #15 H8 5 1 1 5 0 -92.828 -1.067 0.284 -1.386 0.314 H7 C7 #15 C8 #16 H9 5 1 1 5 0 -37.753 -0.170 0.284 -1.386 0.314 H8 C7 #15 C8 #16 H9 5 1 1 5 0 83.204 -1.105 0.284 -1.386 0.314 H9 C8 #16 C9 #17 H10 5 1 1 5 0 -94.304 -1.055 0.284 -1.386 0.314 H9 C8 #16 O2 #19 H13 5 1 6 21 0 -53.549 0.306 0.596 -0.276 0.346 H10 C9 #17 C10 #18 H12 5 1 1 5 0 -54.582 -0.690 0.284 -1.386 0.314 H10 C9 #17 C10 #18 H11 5 1 1 5 0 65.489 -0.940 0.284 -1.386 0.314 H12 C10 #18 O4 #21 H14 5 1 6 21 0 -47.958 0.379 0.596 -0.276 0.346 H14 O4 #21 C10 #18 H11 21 6 1 5 0 -164.782 0.044 0.596 -0.276 0.346 TOTAL TORSION STRAIN ENERGY = 17.7035 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -34.679 22.637 59.004 -36.368 -67.908 10.592 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 2.665 3.792 5.570 -1.778 -5.995 3.995 0.065 C3 #5 C1 #2 2.698 5.513 7.828 -2.315 14.827 4.193 0.068 C4 #6 N2 #3 2.785 2.419 3.763 -1.344 -18.630 3.995 0.065 N3 #7 N1 #1 3.731 -0.071 0.060 -0.131 23.084 3.680 0.072 N3 #7 C1 #2 4.048 -0.061 0.047 -0.108 -32.984 3.955 0.063 N3 #7 N2 #3 3.570 -0.070 0.105 -0.175 22.052 3.680 0.072 C5 #8 N1 #1 4.455 -0.048 0.016 -0.064 -1.668 3.995 0.065 C5 #8 C1 #2 4.384 -0.063 0.038 -0.101 1.968 4.193 0.068 C5 #8 N2 #3 3.515 0.018 0.319 -0.301 -1.446 3.995 0.065 C5 #8 C4 #6 3.513 0.157 0.585 -0.428 0.954 4.193 0.068 N4 #9 N1 #1 4.016 -0.067 0.044 -0.111 -2.410 3.869 0.071 N4 #9 C1 #2 3.557 0.047 0.391 -0.345 2.366 4.095 0.069 N4 #9 C4 #6 3.472 0.116 0.519 -0.403 1.259 4.095 0.069 N5 #10 C2 #4 3.500 0.062 0.416 -0.354 -6.656 4.055 0.068 N5 #10 C3 #5 4.077 -0.068 0.063 -0.131 -16.454 4.055 0.068 N5 #10 C4 #6 3.559 0.023 0.341 -0.317 -23.226 4.055 0.068 S1 #11 C1 #2 3.944 -0.102 0.321 -0.422 22.360 4.225 0.135 S1 #11 N2 #3 4.571 -0.088 0.025 -0.113 -20.293 4.035 0.128 S1 #11 C2 #4 4.026 -0.121 0.248 -0.369 3.207 4.225 0.135 S1 #11 N3 #7 3.352 0.276 1.045 -0.769 -20.606 3.997 0.123 S1 #11 C5 #8 4.610 -0.109 0.043 -0.152 1.295 4.225 0.135 S1 #11 N4 #9 4.971 -0.068 0.012 -0.080 1.568 4.130 0.136 O1 #12 N1 #1 3.331 -0.043 0.208 -0.251 22.835 3.624 0.072 O1 #12 C3 #5 3.526 -0.016 0.225 -0.241 -7.912 3.916 0.061 O1 #12 N3 #7 4.013 -0.052 0.015 -0.067 23.102 3.559 0.074 N6 #13 N1 #1 2.703 2.723 4.207 -1.484 43.861 3.895 0.070 N6 #13 C1 #2 4.001 -0.067 0.099 -0.166 -46.158 4.115 0.069 N6 #13 C3 #5 3.853 -0.054 0.158 -0.213 -11.336 4.115 0.069 C6 #14 C1 #2 4.337 -0.059 0.030 -0.088 29.193 4.075 0.067 C6 #14 N2 #3 3.017 0.556 1.217 -0.661 -24.657 3.843 0.069 C6 #14 C3 #5 3.597 0.012 0.312 -0.300 8.309 4.075 0.067 C6 #14 N3 #7 3.634 -0.062 0.117 -0.179 -20.470 3.795 0.067 C7 #15 N2 #3 3.542 -0.043 0.192 -0.234 0.000 3.843 0.069 C7 #15 C2 #4 3.286 0.344 0.883 -0.538 0.000 4.075 0.067 C7 #15 C3 #5 4.395 -0.056 0.025 -0.081 0.000 4.075 0.067 C7 #15 C5 #8 3.477 0.092 0.466 -0.374 0.000 4.075 0.067 C8 #16 C2 #4 4.301 -0.060 0.033 -0.093 2.253 4.075 0.067 C8 #16 C5 #8 3.695 -0.026 0.226 -0.252 0.906 4.075 0.067 C8 #16 N4 #9 3.213 0.324 0.868 -0.544 1.017 3.961 0.070 C9 #17 C2 #4 4.619 -0.045 0.013 -0.058 2.099 4.075 0.067 C9 #17 C5 #8 3.609 0.007 0.300 -0.293 0.927 4.075 0.067 C9 #17 N4 #9 3.313 0.169 0.616 -0.447 0.987 3.961 0.070 C10 #18 N4 #9 4.595 -0.043 0.010 -0.053 0.953 3.961 0.070 C10 #18 C6 #14 3.368 0.087 0.462 -0.375 10.929 3.938 0.068 C10 #18 C7 #15 3.278 0.183 0.630 -0.447 0.000 3.938 0.068 O2 #19 C2 #4 4.228 -0.054 0.025 -0.078 -5.563 3.936 0.063 O2 #19 C5 #8 3.263 0.186 0.609 -0.424 -2.488 3.936 0.063 O2 #19 N4 #9 3.224 0.114 0.519 -0.405 -3.283 3.799 0.070 O2 #19 C6 #14 3.019 0.399 0.975 -0.576 -29.560 3.771 0.068 O2 #19 C10 #18 3.721 -0.068 0.080 -0.148 -12.575 3.771 0.068 O3 #20 C2 #4 3.651 -0.044 0.161 -0.204 -3.971 3.936 0.063 O3 #20 C3 #5 4.486 -0.042 0.011 -0.053 -9.315 3.936 0.063 O3 #20 N3 #7 4.115 -0.048 0.012 -0.060 25.239 3.590 0.074 O3 #20 C5 #8 2.833 1.624 2.675 -1.051 -1.766 3.936 0.063 O3 #20 O2 #19 3.118 0.030 0.390 -0.360 29.935 3.558 0.076 O4 #21 C6 #14 3.319 0.018 0.331 -0.312 -35.904 3.771 0.068 O4 #21 C7 #15 3.120 0.211 0.677 -0.466 0.000 3.771 0.068 O4 #21 C8 #16 3.003 0.436 1.031 -0.595 -15.532 3.771 0.068 O4 #21 O3 #20 2.819 0.534 1.225 -0.691 33.056 3.558 0.076 H1 #22 C2 #4 3.240 0.033 0.170 -0.137 1.197 3.793 0.025 H1 #22 C3 #5 3.192 0.051 0.202 -0.151 2.618 3.793 0.025 H1 #22 C6 #14 2.859 0.188 0.439 -0.250 6.879 3.599 0.028 H1 #22 C7 #15 3.719 -0.027 0.018 -0.045 0.000 3.599 0.028 H1 #22 C8 #16 3.510 -0.028 0.039 -0.066 3.918 3.599 0.028 H1 #22 C9 #17 3.148 0.013 0.147 -0.134 4.361 3.599 0.028 H1 #22 O2 #19 3.019 -0.015 0.118 -0.132 -11.037 3.325 0.035 H1 #22 O3 #20 2.615 0.278 0.614 -0.336 -10.468 3.325 0.035 H2 #23 N2 #3 2.388 -0.015 0.039 -0.053 -23.169 2.540 0.018 H2 #23 C2 #4 3.700 -0.026 0.011 -0.036 3.733 3.403 0.031 H3 #24 N1 #1 2.383 -0.014 0.040 -0.054 -25.391 2.540 0.018 H4 #25 C4 #6 3.348 -0.031 0.039 -0.070 9.868 3.403 0.031 H5 #26 N1 #1 2.053 0.088 0.229 -0.142 -35.238 2.540 0.018 H5 #26 C1 #2 3.248 -0.028 0.057 -0.085 26.101 3.403 0.031 H5 #26 C4 #6 2.422 0.924 1.488 -0.564 13.567 3.403 0.031 H6 #27 N2 #3 2.777 0.170 0.432 -0.261 0.000 3.450 0.032 H6 #27 C2 #4 2.662 0.846 1.330 -0.484 0.000 3.793 0.025 H6 #27 C3 #5 3.912 -0.024 0.017 -0.040 0.000 3.793 0.025 H6 #27 C5 #8 3.277 0.021 0.149 -0.127 0.000 3.793 0.025 H6 #27 C8 #16 3.274 -0.012 0.092 -0.104 0.000 3.599 0.028 H6 #27 C9 #17 3.141 0.015 0.151 -0.136 0.000 3.599 0.028 H6 #27 C10 #18 3.801 -0.025 0.014 -0.039 0.000 3.599 0.028 H6 #27 O4 #21 3.384 -0.035 0.028 -0.063 0.000 3.325 0.035 H7 #28 C2 #4 4.012 -0.022 0.012 -0.034 0.000 3.793 0.025 H7 #28 N4 #9 3.355 -0.018 0.077 -0.095 0.000 3.633 0.028 H7 #28 C9 #17 2.845 0.204 0.462 -0.258 0.000 3.599 0.028 H7 #28 C10 #18 3.216 -0.003 0.114 -0.117 0.000 3.599 0.028 H7 #28 O2 #19 3.306 -0.035 0.038 -0.073 0.000 3.325 0.035 H7 #28 O3 #20 2.892 0.022 0.197 -0.175 0.000 3.325 0.035 H7 #28 O4 #21 2.606 0.294 0.637 -0.343 0.000 3.325 0.035 H7 #28 H6 #27 2.328 0.179 0.389 -0.209 0.000 2.970 0.022 H8 #29 N2 #3 3.150 -0.016 0.100 -0.116 0.000 3.450 0.032 H8 #29 C2 #4 3.024 0.155 0.368 -0.214 0.000 3.793 0.025 H8 #29 C5 #8 3.594 -0.021 0.048 -0.070 0.000 3.793 0.025 H8 #29 N4 #9 2.621 0.715 1.183 -0.468 0.000 3.633 0.028 H8 #29 C9 #17 3.352 -0.021 0.069 -0.089 0.000 3.599 0.028 H8 #29 O2 #19 2.543 0.422 0.823 -0.401 0.000 3.325 0.035 H8 #29 O3 #20 3.321 -0.035 0.036 -0.071 0.000 3.325 0.035 H8 #29 H6 #27 2.772 -0.016 0.051 -0.068 0.000 2.970 0.022 H9 #30 C6 #14 3.334 -0.019 0.073 -0.092 0.000 3.599 0.028 H9 #30 C10 #18 2.670 0.503 0.891 -0.388 0.000 3.599 0.028 H9 #30 O3 #20 3.316 -0.035 0.036 -0.072 0.000 3.325 0.035 H9 #30 O4 #21 3.023 -0.015 0.116 -0.131 0.000 3.325 0.035 H9 #30 H7 #28 2.407 0.101 0.270 -0.169 0.000 2.970 0.022 H9 #30 H8 #29 2.736 -0.013 0.060 -0.074 0.000 2.970 0.022 H10 #31 C5 #8 3.617 -0.022 0.045 -0.067 0.000 3.793 0.025 H10 #31 N4 #9 3.732 -0.027 0.020 -0.048 0.000 3.633 0.028 H10 #31 C6 #14 3.119 0.021 0.164 -0.142 0.000 3.599 0.028 H10 #31 C7 #15 3.283 -0.014 0.089 -0.102 0.000 3.599 0.028 H10 #31 O2 #19 2.474 0.608 1.086 -0.478 0.000 3.325 0.035 H10 #31 O4 #21 3.371 -0.035 0.030 -0.064 0.000 3.325 0.035 H10 #31 H1 #22 2.868 -0.021 0.034 -0.054 0.000 2.970 0.022 H10 #31 H9 #30 2.788 -0.017 0.048 -0.065 0.000 2.970 0.022 H12 #32 C8 #16 3.502 -0.027 0.040 -0.067 0.000 3.599 0.028 H12 #32 O3 #20 2.690 0.171 0.451 -0.279 0.000 3.325 0.035 H12 #32 H10 #31 2.461 0.065 0.211 -0.146 0.000 2.970 0.022 H13 #33 C6 #14 3.562 -0.027 0.011 -0.038 19.696 3.276 0.033 H13 #33 C7 #15 2.629 0.186 0.462 -0.276 0.000 3.276 0.033 H13 #33 C9 #17 3.257 -0.033 0.036 -0.069 8.435 3.276 0.033 H13 #33 H8 #29 2.415 0.018 0.126 -0.109 0.000 2.792 0.021 H13 #33 H9 #30 2.247 0.113 0.286 -0.173 0.000 2.792 0.021 H14 #34 C6 #14 3.048 -0.024 0.082 -0.106 22.965 3.276 0.033 H14 #34 C7 #15 3.265 -0.033 0.034 -0.068 0.000 3.276 0.033 H14 #34 C8 #16 3.438 -0.030 0.018 -0.048 10.664 3.276 0.033 H14 #34 C9 #17 2.684 0.126 0.368 -0.242 10.204 3.276 0.033 H14 #34 O3 #20 2.539 -0.018 0.013 -0.031 -28.728 2.469 0.019 H14 #34 H6 #27 2.873 -0.020 0.015 -0.035 0.000 2.792 0.021 H14 #34 H7 #28 2.800 -0.021 0.020 -0.041 0.000 2.792 0.021 H14 #34 H12 #32 2.178 0.189 0.400 -0.212 0.000 2.792 0.021 H11 #35 C7 #15 3.820 -0.025 0.013 -0.038 0.000 3.599 0.028 H11 #35 C8 #16 2.815 0.241 0.517 -0.276 0.000 3.599 0.028 H11 #35 O3 #20 3.373 -0.035 0.029 -0.064 0.000 3.325 0.035 H11 #35 H9 #30 2.525 0.033 0.157 -0.124 0.000 2.970 0.022 H11 #35 H10 #31 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H11 #35 H14 #34 2.826 -0.021 0.018 -0.039 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 10-CHLORO-10-SULFINYLCAMPHOR (ABSOLUTE CONFIGURATION) 981051422 New Structure Name/Conformational Index: VICKIB RING 1 HAS 2 SUBRINGS SUBRING 1 has 0 PI electrons SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CL S1 #2 =S=O O1 #3 O=S= O2 #4 O=CR C1 #5 CS=O C2 #6 CR C3 #7 C=OR C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C10 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HC H11 #25 HC H12 #26 HC H13 #27 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 12 S1 #2 74 O1 #3 7 O2 #4 7 C1 #5 3 C2 #6 1 C3 #7 3 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C10 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 5 H11 #25 5 H12 #26 5 H13 #27 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 -0.209 S1 #2 0.181 O1 #3 -0.500 O2 #4 -0.570 C1 #5 0.467 C2 #6 0.122 C3 #7 0.448 C4 #8 0.061 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 H11 #25 0.000 H12 #26 0.000 H13 #27 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 40.26156 Bond Stretching 4.63786 Angle Bending 23.30856 Out-of-Plane Bending 0.11544 Stretch-Bend -1.14253 Bond Torsion Rotatable Bonds 2.47199 Ring Bonds 1.51228 Total Torsion 3.98427 Nonbonded vdW Repulsion 57.89804 vdW Attraction -36.67395 Net vdW 21.22409 Electrostatic -11.86614 RMS gradient = 2.60E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 C1 #5 12 3 0 1.715 1.715 0.000 0.000 3.449 S1 #2 O1 #3 74 7 0 1.490 1.490 0.000 0.000 9.129 S1 #2 C1 #5 74 3 0 1.640 1.639 0.001 0.001 5.204 O2 #4 C3 #7 7 3 0 1.221 1.222 -0.001 0.002 12.950 C1 #5 C2 #6 3 1 0 1.511 1.492 0.019 0.103 4.190 C2 #6 C3 #7 1 3 0 1.526 1.492 0.034 0.321 4.190 C2 #6 C7 #11 1 1 0 1.559 1.508 0.051 0.733 4.258 C2 #6 C8 #12 1 1 0 1.562 1.508 0.054 0.809 4.258 C3 #7 C4 #8 3 1 0 1.515 1.492 0.023 0.157 4.190 C4 #8 C5 #9 1 1 0 1.547 1.508 0.039 0.437 4.258 C4 #8 H1 #15 1 5 0 1.092 1.093 -0.001 0.000 4.766 C4 #8 H2 #16 1 5 0 1.092 1.093 -0.001 0.000 4.766 C5 #9 C6 #10 1 1 0 1.545 1.508 0.037 0.384 4.258 C5 #9 C8 #12 1 1 0 1.556 1.508 0.048 0.631 4.258 C5 #9 H3 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #10 C7 #11 1 1 0 1.544 1.508 0.036 0.369 4.258 C6 #10 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C6 #10 H5 #19 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #11 H6 #20 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #11 H7 #21 1 5 0 1.094 1.093 0.001 0.001 4.766 C8 #12 C9 #13 1 1 0 1.543 1.508 0.035 0.342 4.258 C8 #12 C10 #14 1 1 0 1.542 1.508 0.034 0.326 4.258 C9 #13 H8 #22 1 5 0 1.093 1.093 0.000 0.000 4.766 C9 #13 H9 #23 1 5 0 1.096 1.093 0.003 0.004 4.766 C9 #13 H10 #24 1 5 0 1.096 1.093 0.003 0.002 4.766 C10 #14 H11 #25 1 5 0 1.092 1.093 -0.001 0.000 4.766 C10 #14 H12 #26 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #14 H13 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 4.6379 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #2 C1 7 74 3 0 115.672 113.010 2.662 0.207 1.357 CL1 C1 #5 S1 12 3 74 0 118.260 116.502 1.758 0.074 1.110 CL1 C1 #5 C2 12 3 1 0 119.285 113.972 5.313 0.600 1.007 S1 C1 #5 C2 74 3 1 0 122.420 116.851 5.569 0.660 1.010 C1 C2 #6 C3 3 1 3 0 115.293 111.746 3.547 0.262 0.974 C1 C2 #6 C7 3 1 1 0 117.688 107.517 10.171 1.637 0.777 C1 C2 #6 C8 3 1 1 0 116.821 107.517 9.304 1.379 0.777 C3 C2 #6 C7 3 1 1 0 101.334 107.517 -6.183 0.679 0.777 C3 C2 #6 C8 3 1 1 0 100.193 107.517 -7.323 0.960 0.777 C7 C2 #6 C8 1 1 1 0 102.859 109.608 -6.749 0.890 0.851 O2 C3 #7 C2 7 3 1 0 125.628 124.410 1.218 0.030 0.938 O2 C3 #7 C4 7 3 1 0 124.676 124.410 0.266 0.001 0.938 C2 C3 #7 C4 1 3 1 0 109.606 118.016 -8.410 1.889 1.151 C3 C4 #8 C5 3 1 1 0 98.447 107.517 -9.070 1.490 0.777 C3 C4 #8 H1 3 1 5 0 111.111 108.385 2.726 0.104 0.650 C3 C4 #8 H2 3 1 5 0 110.548 108.385 2.163 0.066 0.650 C5 C4 #8 H1 1 1 5 0 112.688 110.549 2.139 0.063 0.636 C5 C4 #8 H2 1 1 5 0 112.700 110.549 2.151 0.064 0.636 H1 C4 #8 H2 5 1 5 0 110.787 108.836 1.951 0.042 0.516 C4 C5 #9 C6 1 1 1 0 107.166 109.608 -2.442 0.113 0.851 C4 C5 #9 C8 1 1 1 0 104.052 109.608 -5.556 0.598 0.851 C4 C5 #9 H3 1 1 5 0 112.926 110.549 2.377 0.077 0.636 C6 C5 #9 C8 1 1 1 0 103.290 109.608 -6.318 0.777 0.851 C6 C5 #9 H3 1 1 5 0 113.031 110.549 2.482 0.084 0.636 C8 C5 #9 H3 1 1 5 0 115.422 110.549 4.873 0.320 0.636 C5 C6 #10 C7 1 1 1 0 103.053 109.608 -6.555 0.838 0.851 C5 C6 #10 H4 1 1 5 0 112.585 110.549 2.036 0.057 0.636 C5 C6 #10 H5 1 1 5 0 111.379 110.549 0.830 0.010 0.636 C7 C6 #10 H4 1 1 5 0 111.717 110.549 1.168 0.019 0.636 C7 C6 #10 H5 1 1 5 0 110.787 110.549 0.238 0.001 0.636 H4 C6 #10 H5 5 1 5 0 107.368 108.836 -1.468 0.025 0.516 C2 C7 #11 C6 1 1 1 0 103.566 109.608 -6.042 0.710 0.851 C2 C7 #11 H6 1 1 5 0 112.078 110.549 1.529 0.032 0.636 C2 C7 #11 H7 1 1 5 0 113.694 110.549 3.145 0.135 0.636 C6 C7 #11 H6 1 1 5 0 110.806 110.549 0.257 0.001 0.636 C6 C7 #11 H7 1 1 5 0 109.511 110.549 -1.038 0.015 0.636 H6 C7 #11 H7 5 1 5 0 107.192 108.836 -1.644 0.031 0.516 C2 C8 #12 C5 1 1 1 0 92.867 109.608 -16.741 5.839 0.851 C2 C8 #12 C9 1 1 1 0 116.488 109.608 6.880 0.841 0.851 C2 C8 #12 C10 1 1 1 0 114.592 109.608 4.984 0.447 0.851 C5 C8 #12 C9 1 1 1 0 112.531 109.608 2.923 0.156 0.851 C5 C8 #12 C10 1 1 1 0 113.736 109.608 4.128 0.309 0.851 C9 C8 #12 C10 1 1 1 0 106.497 109.608 -3.111 0.184 0.851 C8 C9 #13 H8 1 1 5 0 113.925 110.549 3.376 0.155 0.636 C8 C9 #13 H9 1 1 5 0 110.256 110.549 -0.293 0.001 0.636 C8 C9 #13 H10 1 1 5 0 111.102 110.549 0.553 0.004 0.636 H8 C9 #13 H9 5 1 5 0 107.300 108.836 -1.536 0.027 0.516 H8 C9 #13 H10 5 1 5 0 106.780 108.836 -2.056 0.048 0.516 H9 C9 #13 H10 5 1 5 0 107.161 108.836 -1.675 0.032 0.516 C8 C10 #14 H11 1 1 5 0 114.431 110.549 3.882 0.204 0.636 C8 C10 #14 H12 1 1 5 0 110.608 110.549 0.059 0.000 0.636 C8 C10 #14 H13 1 1 5 0 110.344 110.549 -0.205 0.001 0.636 H11 C10 #14 H12 5 1 5 0 106.512 108.836 -2.324 0.062 0.516 H11 C10 #14 H13 5 1 5 0 106.954 108.836 -1.882 0.041 0.516 H12 C10 #14 H13 5 1 5 0 107.683 108.836 -1.153 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 23.3086 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #2 C1 7 74 3 0 115.672 2.662 0.000 -0.001 0.300 C1 S1 #2 O1 3 74 7 0 115.672 2.662 0.001 0.002 0.300 CL1 C1 #5 S1 12 3 74 0 118.260 1.758 0.000 0.001 0.500 S1 C1 #5 CL1 74 3 12 0 118.260 1.758 0.001 0.003 0.500 CL1 C1 #5 C2 12 3 1 0 119.285 5.313 0.000 0.003 0.500 C2 C1 #5 CL1 1 3 12 0 119.285 5.313 0.019 0.076 0.300 S1 C1 #5 C2 74 3 1 0 122.420 5.569 0.001 0.009 0.500 C2 C1 #5 S1 1 3 74 0 122.420 5.569 0.019 0.079 0.300 C1 C2 #6 C3 3 1 3 0 115.293 3.547 0.019 0.050 0.300 C3 C2 #6 C1 3 1 3 0 115.293 3.547 0.034 0.090 0.300 C1 C2 #6 C7 3 1 1 0 117.688 10.171 0.019 0.044 0.092 C7 C2 #6 C1 1 1 3 0 117.688 10.171 0.051 0.277 0.211 C1 C2 #6 C8 3 1 1 0 116.821 9.304 0.019 0.041 0.092 C8 C2 #6 C1 1 1 3 0 116.821 9.304 0.054 0.267 0.211 C3 C2 #6 C7 3 1 1 0 101.334 -6.183 0.034 -0.048 0.092 C7 C2 #6 C3 1 1 3 0 101.334 -6.183 0.051 -0.169 0.211 C3 C2 #6 C8 3 1 1 0 100.193 -7.323 0.034 -0.057 0.092 C8 C2 #6 C3 1 1 3 0 100.193 -7.323 0.054 -0.210 0.211 C7 C2 #6 C8 1 1 1 0 102.859 -6.749 0.051 -0.180 0.206 C8 C2 #6 C7 1 1 1 0 102.859 -6.749 0.054 -0.189 0.206 O2 C3 #7 C2 7 3 1 0 125.628 1.218 -0.001 -0.004 0.856 C2 C3 #7 O2 1 3 7 0 125.628 1.218 0.034 0.016 0.154 O2 C3 #7 C4 7 3 1 0 124.676 0.266 -0.001 -0.001 0.856 C4 C3 #7 O2 1 3 7 0 124.676 0.266 0.023 0.002 0.154 C2 C3 #7 C4 1 3 1 0 109.606 -8.410 0.034 -0.255 0.358 C4 C3 #7 C2 1 3 1 0 109.606 -8.410 0.023 -0.177 0.358 C3 C4 #8 C5 3 1 1 0 98.447 -9.070 0.023 -0.049 0.092 C5 C4 #8 C3 1 1 3 0 98.447 -9.070 0.039 -0.189 0.211 C3 C4 #8 H1 3 1 5 0 111.111 2.726 0.023 0.025 0.157 H1 C4 #8 C3 5 1 3 0 111.111 2.726 -0.001 0.000 0.115 C3 C4 #8 H2 3 1 5 0 110.548 2.163 0.023 0.020 0.157 H2 C4 #8 C3 5 1 3 0 110.548 2.163 -0.001 -0.001 0.115 C5 C4 #8 H1 1 1 5 0 112.688 2.139 0.039 0.048 0.227 H1 C4 #8 C5 5 1 1 0 112.688 2.139 -0.001 0.000 0.070 C5 C4 #8 H2 1 1 5 0 112.700 2.151 0.039 0.048 0.227 H2 C4 #8 C5 5 1 1 0 112.700 2.151 -0.001 0.000 0.070 H1 C4 #8 H2 5 1 5 0 110.787 1.951 -0.001 0.000 0.115 H2 C4 #8 H1 5 1 5 0 110.787 1.951 -0.001 -0.001 0.115 C4 C5 #9 C6 1 1 1 0 107.166 -2.442 0.039 -0.050 0.206 C6 C5 #9 C4 1 1 1 0 107.166 -2.442 0.037 -0.046 0.206 C4 C5 #9 C8 1 1 1 0 104.052 -5.556 0.039 -0.113 0.206 C8 C5 #9 C4 1 1 1 0 104.052 -5.556 0.048 -0.137 0.206 C4 C5 #9 H3 1 1 5 0 112.926 2.377 0.039 0.053 0.227 H3 C5 #9 C4 5 1 1 0 112.926 2.377 0.000 0.000 0.070 C6 C5 #9 C8 1 1 1 0 103.290 -6.318 0.037 -0.120 0.206 C8 C5 #9 C6 1 1 1 0 103.290 -6.318 0.048 -0.155 0.206 C6 C5 #9 H3 1 1 5 0 113.031 2.482 0.037 0.052 0.227 H3 C5 #9 C6 5 1 1 0 113.031 2.482 0.000 0.000 0.070 C8 C5 #9 H3 1 1 5 0 115.422 4.873 0.048 0.132 0.227 H3 C5 #9 C8 5 1 1 0 115.422 4.873 0.000 0.000 0.070 C5 C6 #10 C7 1 1 1 0 103.053 -6.555 0.037 -0.125 0.206 C7 C6 #10 C5 1 1 1 0 103.053 -6.555 0.036 -0.122 0.206 C5 C6 #10 H4 1 1 5 0 112.585 2.036 0.037 0.043 0.227 H4 C6 #10 C5 5 1 1 0 112.585 2.036 0.002 0.001 0.070 C5 C6 #10 H5 1 1 5 0 111.379 0.830 0.037 0.017 0.227 H5 C6 #10 C5 5 1 1 0 111.379 0.830 0.002 0.000 0.070 C7 C6 #10 H4 1 1 5 0 111.717 1.168 0.036 0.024 0.227 H4 C6 #10 C7 5 1 1 0 111.717 1.168 0.002 0.000 0.070 C7 C6 #10 H5 1 1 5 0 110.787 0.238 0.036 0.005 0.227 H5 C6 #10 C7 5 1 1 0 110.787 0.238 0.002 0.000 0.070 H4 C6 #10 H5 5 1 5 0 107.368 -1.468 0.002 -0.001 0.115 H5 C6 #10 H4 5 1 5 0 107.368 -1.468 0.002 -0.001 0.115 C2 C7 #11 C6 1 1 1 0 103.566 -6.042 0.051 -0.161 0.206 C6 C7 #11 C2 1 1 1 0 103.566 -6.042 0.036 -0.113 0.206 C2 C7 #11 H6 1 1 5 0 112.078 1.529 0.051 0.045 0.227 H6 C7 #11 C2 5 1 1 0 112.078 1.529 0.004 0.001 0.070 C2 C7 #11 H7 1 1 5 0 113.694 3.145 0.051 0.092 0.227 H7 C7 #11 C2 5 1 1 0 113.694 3.145 0.001 0.001 0.070 C6 C7 #11 H6 1 1 5 0 110.806 0.257 0.036 0.005 0.227 H6 C7 #11 C6 5 1 1 0 110.806 0.257 0.004 0.000 0.070 C6 C7 #11 H7 1 1 5 0 109.511 -1.038 0.036 -0.021 0.227 H7 C7 #11 C6 5 1 1 0 109.511 -1.038 0.001 0.000 0.070 H6 C7 #11 H7 5 1 5 0 107.192 -1.644 0.004 -0.002 0.115 H7 C7 #11 H6 5 1 5 0 107.192 -1.644 0.001 -0.001 0.115 C2 C8 #12 C5 1 1 1 0 92.867 -16.741 0.054 -0.469 0.206 C5 C8 #12 C2 1 1 1 0 92.867 -16.741 0.048 -0.412 0.206 C2 C8 #12 C9 1 1 1 0 116.488 6.880 0.054 0.193 0.206 C9 C8 #12 C2 1 1 1 0 116.488 6.880 0.035 0.123 0.206 C2 C8 #12 C10 1 1 1 0 114.592 4.984 0.054 0.140 0.206 C10 C8 #12 C2 1 1 1 0 114.592 4.984 0.034 0.087 0.206 C5 C8 #12 C9 1 1 1 0 112.531 2.923 0.048 0.072 0.206 C9 C8 #12 C5 1 1 1 0 112.531 2.923 0.035 0.052 0.206 C5 C8 #12 C10 1 1 1 0 113.736 4.128 0.048 0.102 0.206 C10 C8 #12 C5 1 1 1 0 113.736 4.128 0.034 0.072 0.206 C9 C8 #12 C10 1 1 1 0 106.497 -3.111 0.035 -0.056 0.206 C10 C8 #12 C9 1 1 1 0 106.497 -3.111 0.034 -0.054 0.206 C8 C9 #13 H8 1 1 5 0 113.925 3.376 0.035 0.067 0.227 H8 C9 #13 C8 5 1 1 0 113.925 3.376 0.000 0.000 0.070 C8 C9 #13 H9 1 1 5 0 110.256 -0.293 0.035 -0.006 0.227 H9 C9 #13 C8 5 1 1 0 110.256 -0.293 0.003 0.000 0.070 C8 C9 #13 H10 1 1 5 0 111.102 0.553 0.035 0.011 0.227 H10 C9 #13 C8 5 1 1 0 111.102 0.553 0.003 0.000 0.070 H8 C9 #13 H9 5 1 5 0 107.300 -1.536 0.000 0.000 0.115 H9 C9 #13 H8 5 1 5 0 107.300 -1.536 0.003 -0.001 0.115 H8 C9 #13 H10 5 1 5 0 106.780 -2.056 0.000 0.000 0.115 H10 C9 #13 H8 5 1 5 0 106.780 -2.056 0.003 -0.002 0.115 H9 C9 #13 H10 5 1 5 0 107.161 -1.675 0.003 -0.002 0.115 H10 C9 #13 H9 5 1 5 0 107.161 -1.675 0.003 -0.001 0.115 C8 C10 #14 H11 1 1 5 0 114.431 3.882 0.034 0.075 0.227 H11 C10 #14 C8 5 1 1 0 114.431 3.882 -0.001 -0.001 0.070 C8 C10 #14 H12 1 1 5 0 110.608 0.059 0.034 0.001 0.227 H12 C10 #14 C8 5 1 1 0 110.608 0.059 0.003 0.000 0.070 C8 C10 #14 H13 1 1 5 0 110.344 -0.205 0.034 -0.004 0.227 H13 C10 #14 C8 5 1 1 0 110.344 -0.205 0.003 0.000 0.070 H11 C10 #14 H12 5 1 5 0 106.512 -2.324 -0.001 0.001 0.115 H12 C10 #14 H11 5 1 5 0 106.512 -2.324 0.003 -0.002 0.115 H11 C10 #14 H13 5 1 5 0 106.954 -1.882 -0.001 0.000 0.115 H13 C10 #14 H11 5 1 5 0 106.954 -1.882 0.003 -0.002 0.115 H12 C10 #14 H13 5 1 5 0 107.683 -1.153 0.003 -0.001 0.115 H13 C10 #14 H12 5 1 5 0 107.683 -1.153 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.1425 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- CL1 C1 S1 C2 #6 12 3 74 1 -1.844 0.010 0.130 CL1 C1 C2 S1 #2 12 3 1 74 1.862 0.010 0.130 S1 C1 C2 CL1 #1 74 3 1 12 -1.924 0.011 0.130 O2 C3 C2 C4 #8 7 3 1 1 3.130 0.031 0.146 O2 C3 C4 C2 #6 7 3 1 1 -3.093 0.031 0.146 C2 C3 C4 O2 #4 1 3 1 7 2.700 0.023 0.146 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1154 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 C1 #5 S1 #2 O1 12 3 74 7 0 -0.312 0.001 0.000 19.000 0.000 CL1 C1 #5 C2 #6 C3 12 3 1 3 0 45.979 0.245 0.000 0.400 0.300 CL1 C1 #5 C2 #6 C7 12 3 1 1 0 165.547 0.066 0.000 0.400 0.300 CL1 C1 #5 C2 #6 C8 12 3 1 1 0 -71.296 0.384 0.000 0.400 0.300 S1 C1 #5 C2 #6 C3 74 3 1 3 0 -136.228 0.440 0.000 0.400 0.300 S1 C1 #5 C2 #6 C7 74 3 1 1 0 -16.660 0.279 0.000 0.400 0.300 S1 C1 #5 C2 #6 C8 74 3 1 1 0 106.498 0.632 0.000 0.400 0.300 O1 S1 #2 C1 #5 C2 7 74 3 1 0 -178.127 0.021 0.000 19.349 0.000 O2 C3 #7 C2 #6 C1 7 3 1 3 0 25.915 0.319 0.000 0.400 0.400 O2 C3 #7 C2 #6 C7 7 3 1 1 0 -102.319 0.717 0.825 0.139 0.325 O2 C3 #7 C2 #6 C8 7 3 1 1 0 152.216 0.221 0.825 0.139 0.325 O2 C3 #7 C4 #8 C5 7 3 1 1 0 172.590 0.018 0.825 0.139 0.325 O2 C3 #7 C4 #8 H1 7 3 1 5 0 54.209 -0.397 0.659 -1.407 0.308 O2 C3 #7 C4 #8 H2 7 3 1 5 0 -69.226 -0.766 0.659 -1.407 0.308 C1 C2 #6 C3 #7 C4 3 1 3 1 0 -157.407 0.171 0.000 0.000 0.550 C1 C2 #6 C7 #11 C6 3 1 1 1 0 163.498 0.014 0.066 -0.156 0.143 C1 C2 #6 C7 #11 H6 3 1 1 5 0 -77.017 -0.102 -0.256 0.058 0.000 C1 C2 #6 C7 #11 H7 3 1 1 5 0 44.741 -0.190 -0.256 0.058 0.000 C1 C2 #6 C8 #12 C5 3 1 1 1 0 176.244 0.001 0.066 -0.156 0.143 C1 C2 #6 C8 #12 C9 3 1 1 1 0 59.268 -0.065 0.066 -0.156 0.143 C1 C2 #6 C8 #12 C10 3 1 1 1 0 -65.971 -0.080 0.066 -0.156 0.143 C2 C3 #7 C4 #8 C5 1 3 1 1 5 -4.126 0.000 0.000 0.000 0.000 C2 C3 #7 C4 #8 H1 1 3 1 5 0 -122.507 0.572 -0.073 0.085 0.531 C2 C3 #7 C4 #8 H2 1 3 1 5 0 114.058 0.568 -0.073 0.085 0.531 C2 C7 #11 C6 #10 C5 1 1 1 1 5 1.544 1.268 0.144 -0.547 1.126 C2 C7 #11 C6 #10 H4 1 1 1 5 0 122.655 -0.037 0.639 -0.630 0.264 C2 C7 #11 C6 #10 H5 1 1 1 5 0 -117.683 -0.060 0.639 -0.630 0.264 C2 C8 #12 C5 #9 C4 1 1 1 1 5 -57.027 -0.267 0.144 -0.547 1.126 C2 C8 #12 C5 #9 C6 1 1 1 1 5 54.796 -0.231 0.144 -0.547 1.126 C2 C8 #12 C5 #9 H3 1 1 1 5 0 178.670 0.000 0.639 -0.630 0.264 C2 C8 #12 C9 #13 H8 1 1 1 5 0 41.134 0.347 0.639 -0.630 0.264 C2 C8 #12 C9 #13 H9 1 1 1 5 0 161.832 0.010 0.639 -0.630 0.264 C2 C8 #12 C9 #13 H10 1 1 1 5 0 -79.514 -0.168 0.639 -0.630 0.264 C2 C8 #12 C10 #14 H11 1 1 1 5 0 -48.331 0.204 0.639 -0.630 0.264 C2 C8 #12 C10 #14 H12 1 1 1 5 0 71.956 -0.126 0.639 -0.630 0.264 C2 C8 #12 C10 #14 H13 1 1 1 5 0 -168.997 0.004 0.639 -0.630 0.264 C3 C2 #6 C7 #11 C6 3 1 1 1 0 -69.826 -0.084 0.066 -0.156 0.143 C3 C2 #6 C7 #11 H6 3 1 1 5 0 49.658 -0.177 -0.256 0.058 0.000 C3 C2 #6 C7 #11 H7 3 1 1 5 0 171.416 0.000 -0.256 0.058 0.000 C3 C2 #6 C8 #12 C5 3 1 1 1 5 50.980 -0.238 0.200 -0.800 1.500 C3 C2 #6 C8 #12 C9 3 1 1 1 0 -65.997 -0.080 0.066 -0.156 0.143 C3 C2 #6 C8 #12 C10 3 1 1 1 0 168.765 0.007 0.066 -0.156 0.143 C3 C4 #8 C5 #9 C6 3 1 1 1 0 -70.154 -0.084 0.066 -0.156 0.143 C3 C4 #8 C5 #9 C8 3 1 1 1 5 38.833 0.279 0.200 -0.800 1.500 C3 C4 #8 C5 #9 H3 3 1 1 5 0 164.730 0.000 -0.256 0.058 0.000 C4 C3 #7 C2 #6 C7 1 3 1 1 0 74.359 0.303 0.103 0.177 0.545 C4 C3 #7 C2 #6 C8 1 3 1 1 5 -31.107 0.000 0.000 0.000 0.000 C4 C5 #9 C6 #10 C7 1 1 1 1 0 73.097 0.727 0.103 0.681 0.332 C4 C5 #9 C6 #10 H4 1 1 1 5 0 -47.422 0.222 0.639 -0.630 0.264 C4 C5 #9 C6 #10 H5 1 1 1 5 0 -168.087 0.005 0.639 -0.630 0.264 C4 C5 #9 C8 #12 C9 1 1 1 1 0 63.254 0.620 0.103 0.681 0.332 C4 C5 #9 C8 #12 C10 1 1 1 1 0 -175.530 0.009 0.103 0.681 0.332 C5 C6 #10 C7 #11 H6 1 1 1 5 0 -118.808 -0.054 0.639 -0.630 0.264 C5 C6 #10 C7 #11 H7 1 1 1 5 0 123.151 -0.035 0.639 -0.630 0.264 C5 C8 #12 C2 #6 C7 1 1 1 1 5 -53.253 -0.201 0.144 -0.547 1.126 C5 C8 #12 C9 #13 H8 1 1 1 5 0 -64.366 -0.051 0.639 -0.630 0.264 C5 C8 #12 C9 #13 H9 1 1 1 5 0 56.332 0.063 0.639 -0.630 0.264 C5 C8 #12 C9 #13 H10 1 1 1 5 0 174.986 0.001 0.639 -0.630 0.264 C5 C8 #12 C10 #14 H11 1 1 1 5 0 56.819 0.055 0.639 -0.630 0.264 C5 C8 #12 C10 #14 H12 1 1 1 5 0 177.106 0.000 0.639 -0.630 0.264 C5 C8 #12 C10 #14 H13 1 1 1 5 0 -63.847 -0.045 0.639 -0.630 0.264 C6 C5 #9 C4 #8 H1 1 1 1 5 0 47.024 0.229 0.639 -0.630 0.264 C6 C5 #9 C4 #8 H2 1 1 1 5 0 173.311 0.002 0.639 -0.630 0.264 C6 C5 #9 C8 #12 C9 1 1 1 1 0 175.077 0.011 0.103 0.681 0.332 C6 C5 #9 C8 #12 C10 1 1 1 1 0 -63.707 0.625 0.103 0.681 0.332 C6 C7 #11 C2 #6 C8 1 1 1 1 5 33.523 0.425 0.144 -0.547 1.126 C7 C2 #6 C8 #12 C9 1 1 1 1 0 -170.230 0.042 0.103 0.681 0.332 C7 C2 #6 C8 #12 C10 1 1 1 1 0 64.532 0.633 0.103 0.681 0.332 C7 C6 #10 C5 #9 C8 1 1 1 1 5 -36.420 0.314 0.144 -0.547 1.126 C7 C6 #10 C5 #9 H3 1 1 1 5 0 -161.851 0.010 0.639 -0.630 0.264 C8 C2 #6 C7 #11 H6 1 1 1 5 0 153.008 0.016 0.639 -0.630 0.264 C8 C2 #6 C7 #11 H7 1 1 1 5 0 -85.234 -0.180 0.639 -0.630 0.264 C8 C5 #9 C4 #8 H1 1 1 1 5 0 156.010 0.015 0.639 -0.630 0.264 C8 C5 #9 C4 #8 H2 1 1 1 5 0 -77.703 -0.161 0.639 -0.630 0.264 C8 C5 #9 C6 #10 H4 1 1 1 5 0 -156.939 0.014 0.639 -0.630 0.264 C8 C5 #9 C6 #10 H5 1 1 1 5 0 82.396 -0.176 0.639 -0.630 0.264 C9 C8 #12 C5 #9 H3 1 1 1 5 0 -61.049 -0.008 0.639 -0.630 0.264 C9 C8 #12 C10 #14 H11 1 1 1 5 0 -178.654 0.000 0.639 -0.630 0.264 C9 C8 #12 C10 #14 H12 1 1 1 5 0 -58.367 0.031 0.639 -0.630 0.264 C9 C8 #12 C10 #14 H13 1 1 1 5 0 60.680 -0.003 0.639 -0.630 0.264 C10 C8 #12 C5 #9 H3 1 1 1 5 0 60.167 0.004 0.639 -0.630 0.264 C10 C8 #12 C9 #13 H8 1 1 1 5 0 170.369 0.003 0.639 -0.630 0.264 C10 C8 #12 C9 #13 H9 1 1 1 5 0 -68.933 -0.100 0.639 -0.630 0.264 C10 C8 #12 C9 #13 H10 1 1 1 5 0 49.721 0.178 0.639 -0.630 0.264 H1 C4 #8 C5 #9 H3 5 1 1 5 0 -78.092 -1.090 0.284 -1.386 0.314 H2 C4 #8 C5 #9 H3 5 1 1 5 0 48.194 -0.504 0.284 -1.386 0.314 H3 C5 #9 C6 #10 H4 5 1 1 5 0 77.631 -1.088 0.284 -1.386 0.314 H3 C5 #9 C6 #10 H5 5 1 1 5 0 -43.035 -0.342 0.284 -1.386 0.314 H4 C6 #10 C7 #11 H6 5 1 1 5 0 2.303 0.595 0.284 -1.386 0.314 H4 C6 #10 C7 #11 H7 5 1 1 5 0 -115.739 -0.734 0.284 -1.386 0.314 H5 C6 #10 C7 #11 H6 5 1 1 5 0 121.965 -0.618 0.284 -1.386 0.314 H5 C6 #10 C7 #11 H7 5 1 1 5 0 3.924 0.588 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 3.9843 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 11.830 21.224 57.898 -36.674 -11.866 2.472 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 CL1 #1 3.102 0.656 1.691 -1.034 8.256 3.845 0.128 O2 #4 CL1 #1 3.222 0.295 1.105 -0.810 12.089 3.845 0.128 O2 #4 S1 #2 4.278 -0.101 0.054 -0.155 -7.915 4.040 0.113 C1 #5 O2 #4 2.953 0.565 1.211 -0.647 -22.077 3.776 0.066 C2 #6 O1 #3 4.054 -0.055 0.024 -0.079 -3.702 3.747 0.067 C3 #7 CL1 #1 3.207 0.917 2.135 -1.217 -7.160 4.038 0.136 C3 #7 S1 #2 3.979 -0.113 0.255 -0.367 5.012 4.198 0.129 C4 #8 CL1 #1 4.448 -0.103 0.036 -0.139 -0.941 4.017 0.136 C4 #8 C1 #5 3.832 -0.065 0.103 -0.168 1.828 3.961 0.068 C5 #9 CL1 #1 4.672 -0.082 0.019 -0.101 0.000 4.017 0.136 C5 #9 S1 #2 4.874 -0.076 0.017 -0.093 0.000 4.180 0.128 C5 #9 O2 #4 3.512 -0.053 0.150 -0.203 0.000 3.747 0.067 C5 #9 C1 #5 3.715 -0.054 0.152 -0.206 0.000 3.961 0.068 C6 #10 S1 #2 4.567 -0.103 0.041 -0.143 0.000 4.180 0.128 C6 #10 O2 #4 3.863 -0.064 0.045 -0.109 0.000 3.747 0.067 C6 #10 C1 #5 3.844 -0.066 0.099 -0.165 0.000 3.961 0.068 C6 #10 C3 #7 2.807 2.097 3.352 -1.255 0.000 3.961 0.068 C7 #11 CL1 #1 4.195 -0.127 0.078 -0.205 0.000 4.017 0.136 C7 #11 S1 #2 3.141 1.950 3.582 -1.632 0.000 4.180 0.128 C7 #11 O2 #4 3.231 0.063 0.412 -0.349 0.000 3.747 0.067 C7 #11 C4 #8 2.946 1.092 1.980 -0.888 0.000 3.938 0.068 C8 #12 CL1 #1 3.490 0.091 0.771 -0.680 0.000 4.017 0.136 C8 #12 S1 #2 3.813 -0.062 0.405 -0.467 0.000 4.180 0.128 C8 #12 O2 #4 3.516 -0.053 0.148 -0.201 0.000 3.747 0.067 C9 #13 CL1 #1 3.309 0.464 1.423 -0.959 0.000 4.017 0.136 C9 #13 S1 #2 4.629 -0.097 0.034 -0.131 0.000 4.180 0.128 C9 #13 O2 #4 3.894 -0.063 0.041 -0.103 0.000 3.747 0.067 C9 #13 C1 #5 3.228 0.288 0.800 -0.512 0.000 3.961 0.068 C9 #13 C3 #7 2.971 1.055 1.928 -0.873 0.000 3.961 0.068 C9 #13 C4 #8 2.953 1.057 1.931 -0.874 0.000 3.938 0.068 C9 #13 C6 #10 3.849 -0.067 0.091 -0.157 0.000 3.938 0.068 C9 #13 C7 #11 3.886 -0.068 0.080 -0.148 0.000 3.938 0.068 C10 #14 CL1 #1 4.285 -0.119 0.059 -0.178 0.000 4.017 0.136 C10 #14 S1 #2 3.888 -0.093 0.318 -0.411 0.000 4.180 0.128 C10 #14 C1 #5 3.251 0.249 0.738 -0.489 0.000 3.961 0.068 C10 #14 C3 #7 3.804 -0.063 0.113 -0.177 0.000 3.961 0.068 C10 #14 C4 #8 3.870 -0.067 0.084 -0.152 0.000 3.938 0.068 C10 #14 C6 #10 2.963 1.011 1.867 -0.855 0.000 3.938 0.068 C10 #14 C7 #11 2.992 0.888 1.692 -0.804 0.000 3.938 0.068 H1 #15 O2 #4 2.762 0.074 0.295 -0.221 0.000 3.280 0.036 H1 #15 C2 #6 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028 H1 #15 C6 #10 2.654 0.542 0.945 -0.403 0.000 3.599 0.028 H1 #15 C7 #11 3.279 -0.013 0.090 -0.103 0.000 3.599 0.028 H1 #15 C8 #12 3.403 -0.024 0.057 -0.081 0.000 3.599 0.028 H2 #16 O2 #4 2.837 0.030 0.216 -0.186 0.000 3.280 0.036 H2 #16 C2 #6 3.181 0.004 0.130 -0.125 0.000 3.599 0.028 H2 #16 C6 #10 3.468 -0.027 0.045 -0.072 0.000 3.599 0.028 H2 #16 C8 #12 2.855 0.193 0.445 -0.252 0.000 3.599 0.028 H2 #16 C9 #13 2.769 0.308 0.615 -0.307 0.000 3.599 0.028 H3 #17 C2 #6 3.303 -0.016 0.082 -0.098 0.000 3.599 0.028 H3 #17 C3 #7 3.315 -0.013 0.086 -0.100 0.000 3.633 0.027 H3 #17 C7 #11 3.396 -0.024 0.058 -0.082 0.000 3.599 0.028 H3 #17 C9 #13 2.913 0.135 0.357 -0.222 0.000 3.599 0.028 H3 #17 C10 #14 2.929 0.122 0.336 -0.214 0.000 3.599 0.028 H3 #17 H1 #15 2.710 -0.011 0.068 -0.078 0.000 2.970 0.022 H3 #17 H2 #16 2.532 0.031 0.153 -0.122 0.000 2.970 0.022 H4 #18 C2 #6 3.218 -0.003 0.113 -0.116 0.000 3.599 0.028 H4 #18 C3 #7 3.160 0.017 0.154 -0.136 0.000 3.633 0.027 H4 #18 C4 #8 2.655 0.539 0.941 -0.402 0.000 3.599 0.028 H4 #18 C8 #12 3.395 -0.024 0.059 -0.082 0.000 3.599 0.028 H4 #18 H1 #15 2.352 0.152 0.348 -0.196 0.000 2.970 0.022 H4 #18 H3 #17 2.706 -0.010 0.069 -0.079 0.000 2.970 0.022 H5 #19 C2 #6 3.174 0.006 0.133 -0.127 0.000 3.599 0.028 H5 #19 C3 #7 3.822 -0.025 0.014 -0.039 0.000 3.633 0.027 H5 #19 C4 #8 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H5 #19 C8 #12 2.867 0.179 0.425 -0.246 0.000 3.599 0.028 H5 #19 C10 #14 2.821 0.233 0.506 -0.273 0.000 3.599 0.028 H5 #19 H3 #17 2.485 0.052 0.189 -0.137 0.000 2.970 0.022 H6 #20 S1 #2 3.441 0.019 0.230 -0.211 0.000 3.929 0.044 H6 #20 O2 #4 3.021 -0.022 0.102 -0.124 0.000 3.280 0.036 H6 #20 C1 #5 3.060 0.056 0.223 -0.168 0.000 3.633 0.027 H6 #20 C3 #7 2.542 0.975 1.525 -0.550 0.000 3.633 0.027 H6 #20 C4 #8 3.254 -0.010 0.099 -0.108 0.000 3.599 0.028 H6 #20 C5 #9 3.164 0.008 0.138 -0.130 0.000 3.599 0.028 H6 #20 C8 #12 3.390 -0.023 0.060 -0.083 0.000 3.599 0.028 H6 #20 H4 #18 2.339 0.166 0.369 -0.203 0.000 2.970 0.022 H6 #20 H5 #19 2.933 -0.022 0.025 -0.047 0.000 2.970 0.022 H7 #21 S1 #2 2.815 1.214 1.982 -0.768 0.000 3.929 0.044 H7 #21 C1 #5 2.861 0.212 0.470 -0.258 0.000 3.633 0.027 H7 #21 C3 #7 3.390 -0.021 0.066 -0.086 0.000 3.633 0.027 H7 #21 C5 #9 3.182 0.004 0.129 -0.125 0.000 3.599 0.028 H7 #21 C8 #12 2.929 0.122 0.336 -0.214 0.000 3.599 0.028 H7 #21 C10 #14 2.920 0.129 0.348 -0.218 0.000 3.599 0.028 H7 #21 H4 #18 2.893 -0.021 0.030 -0.051 0.000 2.970 0.022 H7 #21 H5 #19 2.299 0.216 0.443 -0.227 0.000 2.970 0.022 H8 #22 CL1 #1 3.093 0.140 0.484 -0.344 0.000 3.713 0.053 H8 #22 O2 #4 3.315 -0.036 0.032 -0.067 0.000 3.280 0.036 H8 #22 C1 #5 3.370 -0.019 0.071 -0.090 0.000 3.633 0.027 H8 #22 C2 #6 2.837 0.214 0.477 -0.263 0.000 3.599 0.028 H8 #22 C3 #7 2.636 0.648 1.085 -0.437 0.000 3.633 0.027 H8 #22 C4 #8 2.684 0.470 0.845 -0.375 0.000 3.599 0.028 H8 #22 C5 #9 2.913 0.135 0.356 -0.221 0.000 3.599 0.028 H8 #22 C10 #14 3.460 -0.026 0.046 -0.073 0.000 3.599 0.028 H8 #22 H2 #16 2.238 0.317 0.586 -0.270 0.000 2.970 0.022 H9 #23 C2 #6 3.550 -0.028 0.033 -0.061 0.000 3.599 0.028 H9 #23 C3 #7 3.776 -0.026 0.017 -0.043 0.000 3.633 0.027 H9 #23 C4 #8 3.339 -0.020 0.072 -0.092 0.000 3.599 0.028 H9 #23 C5 #9 2.797 0.265 0.553 -0.288 0.000 3.599 0.028 H9 #23 C10 #14 2.778 0.293 0.594 -0.300 0.000 3.599 0.028 H9 #23 H2 #16 2.980 -0.022 0.021 -0.042 0.000 2.970 0.022 H9 #23 H3 #17 2.700 -0.009 0.071 -0.080 0.000 2.970 0.022 H10 #24 CL1 #1 2.962 0.329 0.785 -0.456 0.000 3.713 0.053 H10 #24 S1 #2 4.391 -0.032 0.010 -0.043 0.000 3.929 0.044 H10 #24 C1 #5 3.154 0.019 0.157 -0.138 0.000 3.633 0.027 H10 #24 C2 #6 3.069 0.040 0.198 -0.158 0.000 3.599 0.028 H10 #24 C3 #7 3.675 -0.027 0.024 -0.051 0.000 3.633 0.027 H10 #24 C5 #9 3.529 -0.028 0.036 -0.064 0.000 3.599 0.028 H10 #24 C10 #14 2.630 0.607 1.034 -0.427 0.000 3.599 0.028 H11 #25 S1 #2 3.785 -0.042 0.071 -0.114 0.000 3.929 0.044 H11 #25 C1 #5 3.518 -0.026 0.041 -0.068 0.000 3.633 0.027 H11 #25 C2 #6 2.849 0.199 0.455 -0.256 0.000 3.599 0.028 H11 #25 C5 #9 2.886 0.160 0.395 -0.235 0.000 3.599 0.028 H11 #25 C6 #10 2.659 0.530 0.928 -0.398 0.000 3.599 0.028 H11 #25 C7 #11 2.650 0.553 0.959 -0.407 0.000 3.599 0.028 H11 #25 C9 #13 3.468 -0.027 0.045 -0.071 0.000 3.599 0.028 H11 #25 H5 #19 2.239 0.315 0.584 -0.269 0.000 2.970 0.022 H11 #25 H7 #21 2.263 0.271 0.522 -0.251 0.000 2.970 0.022 H12 #26 CL1 #1 3.908 -0.048 0.027 -0.075 0.000 3.713 0.053 H12 #26 S1 #2 3.517 -0.007 0.177 -0.183 0.000 3.929 0.044 H12 #26 C1 #5 3.074 0.049 0.212 -0.163 0.000 3.633 0.027 H12 #26 C2 #6 2.968 0.093 0.289 -0.196 0.000 3.599 0.028 H12 #26 C5 #9 3.538 -0.028 0.035 -0.063 0.000 3.599 0.028 H12 #26 C7 #11 3.591 -0.028 0.029 -0.057 0.000 3.599 0.028 H12 #26 C9 #13 2.692 0.454 0.822 -0.368 0.000 3.599 0.028 H12 #26 H9 #23 3.137 -0.020 0.011 -0.030 0.000 2.970 0.022 H12 #26 H10 #24 2.383 0.122 0.302 -0.180 0.000 2.970 0.022 H13 #27 C2 #6 3.544 -0.028 0.034 -0.062 0.000 3.599 0.028 H13 #27 C5 #9 2.879 0.167 0.405 -0.239 0.000 3.599 0.028 H13 #27 C6 #10 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H13 #27 C7 #11 3.872 -0.024 0.011 -0.035 0.000 3.599 0.028 H13 #27 C9 #13 2.707 0.421 0.775 -0.355 0.000 3.599 0.028 H13 #27 H3 #17 2.792 -0.018 0.047 -0.065 0.000 2.970 0.022 H13 #27 H5 #19 3.137 -0.019 0.011 -0.030 0.000 2.970 0.022 H13 #27 H9 #23 2.561 0.020 0.133 -0.113 0.000 2.970 0.022 H13 #27 H10 #24 2.927 -0.021 0.026 -0.047 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 6-FURFURYLPURINE PICRATE KINETIN PICRATE 981051422 New Structure Name/Conformational Index: VICPOM RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 2 SUBRINGS SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR N1 #2 NPYD N2 #3 NPD+ N3 #4 NC=N N4 #5 NPYL N5 #6 N5B C1 #7 CB C2 #8 C5B C3 #9 C5A C4 #10 CB C5 #11 C5A C6 #12 CR C7 #13 C5A C8 #14 C5B C9 #15 C5B C10 #16 C5A H1 #17 HPD+ H2 #18 HNCN H3 #19 HPYL H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 N1 #2 38 N2 #3 58 N3 #4 40 N4 #5 39 N5 #6 66 C1 #7 37 C2 #8 64 C3 #9 63 C4 #10 37 C5 #11 63 C6 #12 1 C7 #13 63 C8 #14 64 C9 #15 64 C10 #16 63 H1 #17 36 H2 #18 28 H3 #19 23 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 N1 #2 0.000 N2 #3 1.000 N3 #4 0.000 N4 #5 0.000 N5 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 C9 #15 0.000 C10 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.280 N1 #2 -0.620 N2 #3 -0.125 N3 #4 -0.869 N4 #5 0.033 N5 #6 -0.565 C1 #7 0.521 C2 #8 0.534 C3 #9 -0.152 C4 #10 0.410 C5 #11 0.037 C6 #12 0.549 C7 #13 -0.040 C8 #14 -0.150 C9 #15 -0.150 C10 #16 -0.010 H1 #17 0.457 H2 #18 0.400 H3 #19 0.270 H4 #20 0.150 H5 #21 0.150 H6 #22 0.000 H7 #23 0.000 H8 #24 0.150 H9 #25 0.150 H10 #26 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -66.75991 Bond Stretching 1.05627 Angle Bending 4.68749 Out-of-Plane Bending -0.79112 Stretch-Bend -0.43147 Bond Torsion Rotatable Bonds 3.09394 Ring Bonds 0.03801 Total Torsion 3.13194 Nonbonded vdW Repulsion 37.40597 vdW Attraction -20.96249 Net vdW 16.44348 Electrostatic -90.85649 RMS gradient = 3.63E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C7 #13 59 63 0 1.368 1.360 0.008 0.027 5.787 O1 #1 C10 #16 59 63 0 1.358 1.360 -0.002 0.001 5.787 N1 #2 C1 #7 38 37 0 1.348 1.333 0.015 0.087 5.737 N1 #2 C4 #10 38 37 0 1.357 1.333 0.024 0.230 5.737 N2 #3 C1 #7 58 37 0 1.323 1.326 -0.003 0.004 7.432 N2 #3 C2 #8 58 64 0 1.363 1.368 -0.005 0.012 6.164 N2 #3 H1 #17 58 36 0 1.013 1.019 -0.006 0.017 6.610 N3 #4 C4 #10 40 37 0 1.385 1.398 -0.013 0.078 6.168 N3 #4 C6 #12 40 1 0 1.467 1.446 0.021 0.154 4.922 N3 #4 H2 #18 40 28 0 1.015 1.018 -0.003 0.003 6.576 N4 #5 C3 #9 39 63 0 1.374 1.364 0.010 0.041 6.301 N4 #5 C5 #11 39 63 0 1.372 1.364 0.008 0.027 6.301 N4 #5 H3 #19 39 23 0 1.013 1.012 0.001 0.001 7.112 N5 #6 C2 #8 66 64 0 1.360 1.369 -0.009 0.029 4.456 N5 #6 C5 #11 66 63 0 1.317 1.313 0.004 0.010 8.326 C1 #7 H4 #20 37 5 0 1.085 1.084 0.001 0.001 5.306 C2 #8 C3 #9 64 63 0 1.381 1.377 0.004 0.010 7.118 C3 #9 C4 #10 63 37 0 1.390 1.372 0.018 0.141 6.095 C5 #11 H5 #21 63 5 0 1.085 1.080 0.005 0.009 5.531 C6 #12 C7 #13 1 63 0 1.493 1.471 0.022 0.153 4.481 C6 #12 H6 #22 1 5 0 1.097 1.093 0.004 0.006 4.766 C6 #12 H7 #23 1 5 0 1.097 1.093 0.004 0.005 4.766 C7 #13 C8 #14 63 64 0 1.379 1.377 0.002 0.003 7.118 C8 #14 C9 #15 64 64 0 1.416 1.418 -0.002 0.002 4.313 C8 #14 H8 #24 64 5 0 1.082 1.080 0.002 0.001 5.506 C9 #15 C10 #16 64 63 0 1.375 1.377 -0.002 0.002 7.118 C9 #15 H9 #25 64 5 0 1.082 1.080 0.002 0.001 5.506 C10 #16 H10 #26 63 5 0 1.082 1.080 0.002 0.001 5.531 TOTAL BOND STRAIN ENERGY = 1.0563 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C7 O1 #1 C10 63 59 63 0 106.893 106.313 0.580 0.009 1.273 C1 N1 #2 C4 37 38 37 0 119.906 115.406 4.500 0.466 1.085 C1 N2 #3 C2 37 58 64 0 116.981 117.942 -0.961 0.022 1.061 C1 N2 #3 H1 37 58 36 0 123.028 118.713 4.315 0.257 0.650 C2 N2 #3 H1 64 58 36 0 119.989 120.051 -0.062 0.000 0.620 C4 N3 #4 C6 37 40 1 0 116.099 107.349 8.750 1.316 0.835 C4 N3 #4 H2 37 40 28 0 113.416 110.288 3.128 0.139 0.662 C6 N3 #4 H2 1 40 28 0 109.409 112.374 -2.965 0.136 0.689 C3 N4 #5 C5 63 39 63 0 107.575 109.599 -2.024 0.105 1.152 C3 N4 #5 H3 63 39 23 0 126.506 127.770 -1.264 0.019 0.551 C5 N4 #5 H3 63 39 23 0 125.914 127.770 -1.856 0.042 0.551 C2 N5 #6 C5 64 66 63 0 104.448 103.779 0.669 0.012 1.206 N1 C1 #7 N2 38 37 58 0 125.336 128.362 -3.026 0.201 0.979 N1 C1 #7 H4 38 37 5 0 117.328 115.588 1.740 0.045 0.693 N2 C1 #7 H4 58 37 5 0 117.336 113.316 4.020 0.241 0.699 N2 C2 #8 N5 58 64 66 0 128.096 126.562 1.534 0.050 0.978 N2 C2 #8 C3 58 64 63 0 119.488 115.646 3.842 0.339 1.075 N5 C2 #8 C3 66 64 63 0 112.416 111.621 0.795 0.014 1.038 N4 C3 #9 C2 39 63 64 0 103.724 107.255 -3.531 0.228 0.813 N4 C3 #9 C4 39 63 37 0 134.154 132.046 2.108 0.097 1.011 C2 C3 #9 C4 64 63 37 0 122.119 122.881 -0.762 0.009 0.679 N1 C4 #10 N3 38 37 40 0 121.600 123.755 -2.155 0.106 1.024 N1 C4 #10 C3 38 37 63 0 116.157 115.386 0.771 0.014 1.095 N3 C4 #10 C3 40 37 63 0 122.216 122.904 -0.688 0.010 0.943 N4 C5 #11 N5 39 63 66 0 111.833 110.865 0.968 0.021 1.012 N4 C5 #11 H5 39 63 5 0 122.126 121.127 0.999 0.013 0.617 N5 C5 #11 H5 66 63 5 0 126.041 125.134 0.907 0.012 0.643 N3 C6 #12 C7 40 1 63 0 114.482 114.505 -0.023 0.000 1.032 N3 C6 #12 H6 40 1 5 0 111.165 109.870 1.295 0.026 0.719 N3 C6 #12 H7 40 1 5 0 107.108 109.870 -2.762 0.123 0.719 C7 C6 #12 H6 63 1 5 0 110.602 110.467 0.135 0.000 0.621 C7 C6 #12 H7 63 1 5 0 107.362 110.467 -3.105 0.134 0.621 H6 C6 #12 H7 5 1 5 0 105.594 108.836 -3.242 0.122 0.516 O1 C7 #13 C6 59 63 1 0 116.675 115.253 1.422 0.052 1.175 O1 C7 #13 C8 59 63 64 0 109.928 110.108 -0.180 0.001 1.035 C6 C7 #13 C8 1 63 64 0 133.395 131.378 2.017 0.065 0.737 C7 C8 #14 C9 63 64 64 0 106.376 108.239 -1.863 0.067 0.866 C7 C8 #14 H8 63 64 5 0 126.290 126.170 0.120 0.000 0.501 C9 C8 #14 H8 64 64 5 0 127.329 127.405 -0.076 0.000 0.546 C8 C9 #15 C10 64 64 63 0 106.281 108.239 -1.958 0.074 0.866 C8 C9 #15 H9 64 64 5 0 127.648 127.405 0.243 0.001 0.546 C10 C9 #15 H9 63 64 5 0 126.067 126.170 -0.103 0.000 0.501 O1 C10 #16 C9 59 63 64 0 110.520 110.108 0.412 0.004 1.035 O1 C10 #16 H10 59 63 5 0 115.811 114.076 1.735 0.051 0.784 C9 C10 #16 H10 64 63 5 0 133.668 131.721 1.947 0.047 0.577 TOTAL ANGLE STRAIN ENERGY = 4.6875 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C7 O1 #1 C10 63 59 63 0 106.893 0.580 0.008 0.006 0.497 C10 O1 #1 C7 63 59 63 0 106.893 0.580 -0.002 -0.001 0.497 C1 N1 #2 C4 37 38 37 0 119.906 4.500 0.015 -0.057 -0.342 C4 N1 #2 C1 37 38 37 0 119.906 4.500 0.024 -0.093 -0.342 C1 N2 #3 C2 37 58 64 0 116.981 -0.961 -0.003 0.002 0.300 C2 N2 #3 C1 64 58 37 0 116.981 -0.961 -0.005 0.004 0.300 C1 N2 #3 H1 37 58 36 0 123.028 4.315 -0.003 -0.008 0.300 H1 N2 #3 C1 36 58 37 0 123.028 4.315 -0.006 -0.006 0.100 C2 N2 #3 H1 64 58 36 0 119.989 -0.062 -0.005 0.000 0.300 H1 N2 #3 C2 36 58 64 0 119.989 -0.062 -0.006 0.000 0.100 C4 N3 #4 C6 37 40 1 0 116.099 8.750 -0.013 -0.169 0.590 C6 N3 #4 C4 1 40 37 0 116.099 8.750 0.021 0.072 0.153 C4 N3 #4 H2 37 40 28 0 113.416 3.128 -0.013 -0.043 0.423 H2 N3 #4 C4 28 40 37 0 113.416 3.128 -0.003 -0.004 0.186 C6 N3 #4 H2 1 40 28 0 109.409 -2.965 0.021 -0.038 0.238 H2 N3 #4 C6 28 40 1 0 109.409 -2.965 -0.003 0.002 0.091 C3 N4 #5 C5 63 39 63 0 107.575 -2.024 0.010 -0.023 0.469 C5 N4 #5 C3 63 39 63 0 107.575 -2.024 0.008 -0.019 0.469 C3 N4 #5 H3 63 39 23 0 126.506 -1.264 0.010 -0.013 0.422 H3 N4 #5 C3 23 39 63 0 126.506 -1.264 0.001 0.000 -0.131 C5 N4 #5 H3 63 39 23 0 125.914 -1.856 0.008 -0.015 0.422 H3 N4 #5 C5 23 39 63 0 125.914 -1.856 0.001 0.001 -0.131 C2 N5 #6 C5 64 66 63 0 104.448 0.669 -0.009 0.003 -0.173 C5 N5 #6 C2 63 66 64 0 104.448 0.669 0.004 0.001 0.213 N1 C1 #7 N2 38 37 58 0 125.336 -3.026 0.015 -0.034 0.300 N2 C1 #7 N1 58 37 38 0 125.336 -3.026 -0.003 0.006 0.300 N1 C1 #7 H4 38 37 5 0 117.328 1.740 0.015 0.025 0.389 H4 C1 #7 N1 5 37 38 0 117.328 1.740 0.001 0.002 0.267 N2 C1 #7 H4 58 37 5 0 117.336 4.020 -0.003 -0.008 0.300 H4 C1 #7 N2 5 37 58 0 117.336 4.020 0.001 0.001 0.100 N2 C2 #8 N5 58 64 66 0 128.096 1.534 -0.005 -0.006 0.300 N5 C2 #8 N2 66 64 58 0 128.096 1.534 -0.009 -0.011 0.300 N2 C2 #8 C3 58 64 63 0 119.488 3.842 -0.005 -0.015 0.300 C3 C2 #8 N2 63 64 58 0 119.488 3.842 0.004 0.013 0.300 N5 C2 #8 C3 66 64 63 0 112.416 0.795 -0.009 -0.001 0.078 C3 C2 #8 N5 63 64 66 0 112.416 0.795 0.004 0.002 0.171 N4 C3 #9 C2 39 63 64 0 103.724 -3.531 0.010 -0.036 0.422 C2 C3 #9 N4 64 63 39 0 103.724 -3.531 0.004 -0.016 0.409 N4 C3 #9 C4 39 63 37 0 134.154 2.108 0.010 0.026 0.523 C4 C3 #9 N4 37 63 39 0 134.154 2.108 0.018 0.017 0.178 C2 C3 #9 C4 64 63 37 0 122.119 -0.762 0.004 -0.004 0.497 C4 C3 #9 C2 37 63 64 0 122.119 -0.762 0.018 0.002 -0.045 N1 C4 #10 N3 38 37 40 0 121.600 -2.155 0.024 -0.039 0.300 N3 C4 #10 N1 40 37 38 0 121.600 -2.155 -0.013 0.021 0.300 N1 C4 #10 C3 38 37 63 0 116.157 0.771 0.024 0.014 0.300 C3 C4 #10 N1 63 37 38 0 116.157 0.771 0.018 0.011 0.300 N3 C4 #10 C3 40 37 63 0 122.216 -0.688 -0.013 0.007 0.300 C3 C4 #10 N3 63 37 40 0 122.216 -0.688 0.018 -0.009 0.300 N4 C5 #11 N5 39 63 66 0 111.833 0.968 0.008 0.008 0.436 N5 C5 #11 N4 66 63 39 0 111.833 0.968 0.004 0.005 0.525 N4 C5 #11 H5 39 63 5 0 122.126 0.999 0.008 0.013 0.654 H5 C5 #11 N4 5 63 39 0 122.126 0.999 0.005 0.000 0.009 N5 C5 #11 H5 66 63 5 0 126.041 0.907 0.004 0.004 0.464 H5 C5 #11 N5 5 63 66 0 126.041 0.907 0.005 0.001 0.110 N3 C6 #12 C7 40 1 63 0 114.482 -0.023 0.021 0.000 0.300 C7 C6 #12 N3 63 1 40 0 114.482 -0.023 0.022 0.000 0.300 N3 C6 #12 H6 40 1 5 0 111.165 1.295 0.021 0.023 0.335 H6 C6 #12 N3 5 1 40 0 111.165 1.295 0.004 0.000 0.023 N3 C6 #12 H7 40 1 5 0 107.108 -2.762 0.021 -0.049 0.335 H7 C6 #12 N3 5 1 40 0 107.108 -2.762 0.004 -0.001 0.023 C7 C6 #12 H6 63 1 5 0 110.602 0.135 0.022 0.002 0.300 H6 C6 #12 C7 5 1 63 0 110.602 0.135 0.004 0.000 0.100 C7 C6 #12 H7 63 1 5 0 107.362 -3.105 0.022 -0.052 0.300 H7 C6 #12 C7 5 1 63 0 107.362 -3.105 0.004 -0.003 0.100 H6 C6 #12 H7 5 1 5 0 105.594 -3.242 0.004 -0.004 0.115 H7 C6 #12 H6 5 1 5 0 105.594 -3.242 0.004 -0.004 0.115 O1 C7 #13 C6 59 63 1 0 116.675 1.422 0.008 0.009 0.300 C6 C7 #13 O1 1 63 59 0 116.675 1.422 0.022 0.024 0.300 O1 C7 #13 C8 59 63 64 0 109.928 -0.180 0.008 -0.003 0.852 C8 C7 #13 O1 64 63 59 0 109.928 -0.180 0.002 0.000 0.332 C6 C7 #13 C8 1 63 64 0 133.395 2.017 0.022 0.034 0.300 C8 C7 #13 C6 64 63 1 0 133.395 2.017 0.002 0.004 0.300 C7 C8 #14 C9 63 64 64 0 106.376 -1.863 0.002 -0.002 0.206 C9 C8 #14 C7 64 64 63 0 106.376 -1.863 -0.002 0.000 0.030 C7 C8 #14 H8 63 64 5 0 126.290 0.120 0.002 0.000 0.345 H8 C8 #14 C7 5 64 63 0 126.290 0.120 0.002 0.000 0.086 C9 C8 #14 H8 64 64 5 0 127.329 -0.076 -0.002 0.000 0.369 H8 C8 #14 C9 5 64 64 0 127.329 -0.076 0.002 0.000 0.085 C8 C9 #15 C10 64 64 63 0 106.281 -1.958 -0.002 0.000 0.030 C10 C9 #15 C8 63 64 64 0 106.281 -1.958 -0.002 0.002 0.206 C8 C9 #15 H9 64 64 5 0 127.648 0.243 -0.002 -0.001 0.369 H9 C9 #15 C8 5 64 64 0 127.648 0.243 0.002 0.000 0.085 C10 C9 #15 H9 63 64 5 0 126.067 -0.103 -0.002 0.000 0.345 H9 C9 #15 C10 5 64 63 0 126.067 -0.103 0.002 0.000 0.086 O1 C10 #16 C9 59 63 64 0 110.520 0.412 -0.002 -0.002 0.852 C9 C10 #16 O1 64 63 59 0 110.520 0.412 -0.002 -0.001 0.332 O1 C10 #16 H10 59 63 5 0 115.811 1.735 -0.002 -0.005 0.588 H10 C10 #16 O1 5 63 59 0 115.811 1.735 0.002 0.000 0.067 C9 C10 #16 H10 64 63 5 0 133.668 1.947 -0.002 -0.004 0.370 H10 C10 #16 C9 5 63 64 0 133.668 1.947 0.002 0.000 0.055 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4315 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N2 C2 H1 #17 37 58 64 36 -0.428 0.000 0.025 C1 N2 H1 C2 #8 37 58 36 64 0.455 0.000 0.025 C2 N2 H1 C1 #7 64 58 36 37 -0.440 0.000 0.025 C4 N3 C6 H2 #18 37 40 1 28 46.327 -0.282 -0.006 C4 N3 H2 C6 #12 37 40 28 1 -45.060 -0.267 -0.006 C6 N3 H2 C4 #10 1 40 28 37 43.526 -0.249 -0.006 C3 N4 C5 H3 #19 63 39 63 23 0.624 0.000 -0.014 C3 N4 H3 C5 #11 63 39 23 63 -0.740 0.000 -0.014 C5 N4 H3 C3 #9 63 39 23 63 0.734 0.000 -0.014 N1 C1 N2 H4 #20 38 37 58 5 -0.105 0.000 0.035 N1 C1 H4 N2 #3 38 37 5 58 0.097 0.000 0.035 N2 C1 H4 N1 #2 58 37 5 38 -0.097 0.000 0.035 N2 C2 N5 C3 #9 58 64 66 63 0.218 0.000 0.040 N2 C2 C3 N5 #6 58 64 63 66 -0.197 0.000 0.040 N5 C2 C3 N2 #3 66 64 63 58 0.186 0.000 0.040 N4 C3 C2 C4 #10 39 63 64 37 -0.423 0.000 0.010 N4 C3 C4 C2 #8 39 63 37 64 0.573 0.000 0.010 C2 C3 C4 N4 #5 64 63 37 39 -0.485 0.000 0.010 N1 C4 N3 C3 #9 38 37 40 63 -1.655 0.002 0.035 N1 C4 C3 N3 #4 38 37 63 40 1.570 0.002 0.035 N3 C4 C3 N1 #2 40 37 63 38 -1.666 0.002 0.035 N4 C5 N5 H5 #21 39 63 66 5 0.156 0.000 0.068 N4 C5 H5 N5 #6 39 63 5 66 -0.171 0.000 0.068 N5 C5 H5 N4 #5 66 63 5 39 0.179 0.000 0.068 O1 C7 C6 C8 #14 59 63 1 64 -0.321 0.000 0.050 O1 C7 C8 C6 #12 59 63 64 1 0.305 0.000 0.050 C6 C7 C8 O1 #1 1 63 64 59 -0.394 0.000 0.050 C7 C8 C9 H8 #24 63 64 64 5 0.598 0.000 0.006 C7 C8 H8 C9 #15 63 64 5 64 -0.712 0.000 0.006 C9 C8 H8 C7 #13 64 64 5 63 0.721 0.000 0.006 C8 C9 C10 H9 #25 64 64 63 5 0.591 0.000 0.006 C8 C9 H9 C10 #16 64 64 5 63 -0.716 0.000 0.006 C10 C9 H9 C8 #14 63 64 5 64 0.702 0.000 0.006 O1 C10 C9 H10 #26 59 63 64 5 -0.318 0.000 0.033 O1 C10 H10 C9 #15 59 63 5 64 0.331 0.000 0.033 C9 C10 H10 O1 #1 64 63 5 59 -0.412 0.000 0.033 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.7911 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C7 #13 C6 #12 N3 59 63 1 40 0 -33.968 0.000 0.000 0.000 0.000 O1 C7 #13 C6 #12 H6 59 63 1 5 0 -160.481 0.000 0.000 0.000 0.000 O1 C7 #13 C6 #12 H7 59 63 1 5 0 84.785 0.000 0.000 0.000 0.000 O1 C7 #13 C8 #14 C9 59 63 64 64 0 -0.311 0.000 0.000 7.000 0.000 O1 C7 #13 C8 #14 H8 59 63 64 5 0 -179.569 0.000 0.000 7.000 0.000 O1 C10 #16 C9 #15 C8 59 63 64 64 0 0.273 0.000 0.000 7.000 0.000 O1 C10 #16 C9 #15 H9 59 63 64 5 0 179.542 0.000 0.000 7.000 0.000 N1 C1 #7 N2 #3 C2 38 37 58 64 0 0.364 0.000 0.000 6.000 0.000 N1 C1 #7 N2 #3 H1 38 37 58 36 0 179.854 0.000 0.000 6.000 0.000 N1 C4 #10 N3 #4 C6 38 37 40 1 0 -26.517 0.797 0.000 4.000 0.000 N1 C4 #10 N3 #4 H2 38 37 40 28 0 -154.498 0.741 0.000 4.000 0.000 N1 C4 #10 C3 #9 N4 38 37 63 39 0 -178.141 0.007 0.000 7.000 0.000 N1 C4 #10 C3 #9 C2 38 37 63 64 0 1.183 0.003 0.000 7.000 0.000 N2 C1 #7 N1 #2 C4 58 37 38 37 0 0.500 0.001 0.000 7.000 0.000 N2 C2 #8 N5 #6 C5 58 64 66 63 0 -179.277 0.001 0.000 7.000 0.000 N2 C2 #8 C3 #9 N4 58 64 63 39 0 179.132 0.002 0.000 7.000 0.000 N2 C2 #8 C3 #9 C4 58 64 63 37 0 -0.368 0.000 0.000 7.000 0.000 N3 C4 #10 N1 #2 C1 40 37 38 37 0 -179.382 0.001 0.000 7.000 0.000 N3 C4 #10 C3 #9 N4 40 37 63 39 0 0.003 0.000 0.000 7.000 0.000 N3 C4 #10 C3 #9 C2 40 37 63 64 0 179.327 0.001 0.000 7.000 0.000 N3 C6 #12 C7 #13 C8 40 1 63 64 0 146.474 0.000 0.000 0.000 0.000 N4 C3 #9 C2 #8 N5 39 63 64 66 0 -0.655 0.001 0.000 7.000 0.000 N4 C5 #11 N5 #6 C2 39 63 66 64 0 -0.112 0.000 0.000 7.000 0.000 N5 C2 #8 N2 #3 C1 66 64 58 37 0 179.335 0.001 0.000 6.000 0.000 N5 C2 #8 N2 #3 H1 66 64 58 36 0 -0.171 0.000 0.000 6.000 0.000 N5 C2 #8 C3 #9 C4 66 64 63 37 0 179.845 0.000 0.000 7.000 0.000 N5 C5 #11 N4 #5 C3 66 63 39 63 0 -0.291 0.000 0.000 4.000 0.000 N5 C5 #11 N4 #5 H3 66 63 39 23 0 178.939 0.001 0.000 4.000 0.000 C1 N1 #2 C4 #10 C3 37 38 37 63 0 -1.226 0.003 0.000 7.000 0.000 C1 N2 #3 C2 #8 C3 37 58 64 63 0 -0.414 0.000 0.000 6.000 0.000 C2 N2 #3 C1 #7 H4 64 58 37 5 0 -179.517 0.000 0.000 6.000 0.000 C2 N5 #6 C5 #11 H5 64 66 63 5 0 179.695 0.000 0.000 7.000 0.000 C2 C3 #9 N4 #5 C5 64 63 39 63 0 0.550 0.000 0.000 4.000 0.000 C2 C3 #9 N4 #5 H3 64 63 39 23 0 -178.674 0.002 0.000 4.000 0.000 C3 N4 #5 C5 #11 H5 63 39 63 5 0 179.893 0.000 0.000 4.000 0.000 C3 C2 #8 N2 #3 H1 63 64 58 36 0 -179.920 0.000 0.000 6.000 0.000 C3 C2 #8 N5 #6 C5 63 64 66 63 0 0.487 0.001 0.000 7.000 0.000 C3 C4 #10 N3 #4 C6 63 37 40 1 0 155.439 0.691 0.000 4.000 0.000 C3 C4 #10 N3 #4 H2 63 37 40 28 0 27.458 0.850 0.000 4.000 0.000 C4 N1 #2 C1 #7 H4 37 38 37 5 0 -179.619 0.000 0.000 7.000 0.000 C4 N3 #4 C6 #12 C7 37 40 1 63 0 -74.317 0.034 0.000 0.000 0.250 C4 N3 #4 C6 #12 H6 37 40 1 5 0 51.904 0.015 0.000 0.000 0.329 C4 N3 #4 C6 #12 H7 37 40 1 5 0 166.788 0.038 0.000 0.000 0.329 C4 C3 #9 N4 #5 C5 37 63 39 63 0 179.960 0.000 0.000 4.000 0.000 C4 C3 #9 N4 #5 H3 37 63 39 23 0 0.736 0.001 0.000 4.000 0.000 C6 C7 #13 O1 #1 C10 1 63 59 63 0 -179.181 0.001 0.000 7.000 0.000 C6 C7 #13 C8 #14 C9 1 63 64 64 0 179.270 0.001 0.000 7.000 0.000 C6 C7 #13 C8 #14 H8 1 63 64 5 0 0.011 0.000 0.000 7.000 0.000 C7 O1 #1 C10 #16 C9 63 59 63 64 0 -0.464 0.000 0.000 7.000 0.000 C7 O1 #1 C10 #16 H10 63 59 63 5 0 179.183 0.001 0.000 7.000 0.000 C7 C6 #12 N3 #4 H2 63 1 40 28 0 55.609 0.003 0.000 0.000 0.250 C7 C8 #14 C9 #15 C10 63 64 64 63 0 0.024 0.000 0.000 7.000 0.000 C7 C8 #14 C9 #15 H9 63 64 64 5 0 -179.229 0.001 0.000 7.000 0.000 C8 C7 #13 O1 #1 C10 64 63 59 63 0 0.478 0.000 0.000 7.000 0.000 C8 C7 #13 C6 #12 H6 64 63 1 5 0 19.961 0.000 0.000 0.000 0.000 C8 C7 #13 C6 #12 H7 64 63 1 5 0 -94.774 0.000 0.000 0.000 0.000 C8 C9 #15 C10 #16 H10 64 64 63 5 0 -179.287 0.001 0.000 7.000 0.000 C10 C9 #15 C8 #14 H8 63 64 64 5 0 179.273 0.001 0.000 7.000 0.000 H1 N2 #3 C1 #7 H4 36 58 37 5 0 -0.027 0.000 0.000 6.000 0.000 H2 N3 #4 C6 #12 H6 28 40 1 5 0 -178.170 0.000 0.000 -0.097 0.203 H2 N3 #4 C6 #12 H7 28 40 1 5 0 -63.286 -0.076 0.000 -0.097 0.203 H3 N4 #5 C5 #11 H5 23 39 63 5 0 -0.877 0.001 0.000 4.000 0.000 H8 C8 #14 C9 #15 H9 5 64 64 5 0 0.019 0.000 0.000 7.000 0.000 H9 C9 #15 C10 #16 H10 5 64 63 5 0 -0.018 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 3.1319 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -71.319 16.443 37.406 -20.962 -90.856 3.094 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #2 O1 #1 4.036 -0.054 0.018 -0.071 14.109 3.624 0.072 N3 #4 O1 #1 2.819 0.939 1.779 -0.839 21.128 3.717 0.070 N3 #4 N2 #3 4.176 -0.055 0.020 -0.075 8.536 3.791 0.071 N4 #5 N1 #2 3.678 -0.063 0.134 -0.197 -1.375 3.869 0.071 N4 #5 N2 #3 3.465 -0.019 0.257 -0.276 -0.294 3.846 0.070 N4 #5 N3 #4 3.091 0.585 1.278 -0.693 -2.288 3.938 0.072 N5 #6 N1 #2 4.073 -0.055 0.019 -0.074 28.230 3.680 0.072 C1 #7 N3 #4 3.620 -0.006 0.279 -0.285 -30.732 4.055 0.068 C1 #7 N4 #5 3.980 -0.067 0.099 -0.166 1.425 4.095 0.069 C1 #7 N5 #6 3.593 -0.026 0.209 -0.235 -20.134 3.955 0.063 C2 #8 N1 #2 2.724 3.052 4.599 -1.548 -29.740 3.995 0.065 C2 #8 N3 #4 3.699 -0.033 0.215 -0.247 -30.844 4.055 0.068 C3 #9 O1 #1 4.113 -0.056 0.032 -0.088 3.386 3.916 0.061 C3 #9 C1 #7 2.643 6.608 9.241 -2.633 -7.304 4.193 0.068 C4 #10 O1 #1 3.414 0.034 0.331 -0.297 -11.006 3.916 0.061 C4 #10 N2 #3 2.792 2.194 3.454 -1.259 -4.492 3.975 0.064 C4 #10 N5 #6 3.590 -0.026 0.211 -0.236 -15.857 3.955 0.063 C5 #11 N1 #2 4.465 -0.048 0.015 -0.063 -1.664 3.995 0.065 C5 #11 N2 #3 3.451 0.045 0.368 -0.323 -0.325 3.975 0.064 C5 #11 N3 #4 4.386 -0.057 0.025 -0.081 -2.375 4.055 0.068 C5 #11 C1 #7 4.362 -0.064 0.041 -0.105 1.431 4.193 0.068 C5 #11 C4 #10 3.593 0.081 0.452 -0.370 1.023 4.193 0.068 C6 #12 N1 #2 2.804 1.515 2.573 -1.057 -29.708 3.843 0.069 C6 #12 N4 #5 4.478 -0.048 0.014 -0.062 1.337 3.961 0.070 C6 #12 C1 #7 4.133 -0.066 0.055 -0.121 22.711 4.075 0.067 C6 #12 C3 #9 3.691 -0.025 0.229 -0.254 -5.542 4.075 0.067 C7 #13 N1 #2 3.396 0.102 0.478 -0.376 2.390 3.995 0.065 C7 #13 C1 #7 4.543 -0.056 0.024 -0.080 -1.507 4.193 0.068 C7 #13 C3 #9 4.204 -0.068 0.065 -0.133 0.473 4.193 0.068 C7 #13 C4 #10 3.122 1.162 2.078 -0.916 -1.288 4.193 0.068 C8 #14 N1 #2 4.105 -0.063 0.046 -0.110 7.433 3.995 0.065 C8 #14 N3 #4 3.784 -0.051 0.162 -0.213 8.469 4.055 0.068 C8 #14 C4 #10 4.195 -0.068 0.068 -0.135 -4.811 4.193 0.068 C9 #15 N3 #4 4.617 -0.045 0.012 -0.058 9.276 4.055 0.068 C9 #15 C6 #12 3.720 -0.033 0.209 -0.241 -5.442 4.075 0.067 C10 #16 N3 #4 4.127 -0.067 0.054 -0.121 0.691 4.055 0.068 C10 #16 C4 #10 4.539 -0.056 0.024 -0.081 -0.297 4.193 0.068 C10 #16 C6 #12 3.586 0.018 0.324 -0.306 -0.376 4.075 0.067 H1 #17 C3 #9 3.290 -0.030 0.048 -0.078 -5.166 3.403 0.031 H2 #18 O1 #1 2.515 -0.018 0.013 -0.031 -14.503 2.443 0.019 H2 #18 N4 #5 2.809 0.050 0.244 -0.194 1.543 3.299 0.034 H2 #18 C3 #9 2.590 0.402 0.769 -0.368 -5.722 3.403 0.031 H2 #18 C7 #13 2.677 0.246 0.543 -0.297 -1.461 3.403 0.031 H3 #19 C2 #8 3.156 -0.022 0.081 -0.102 11.206 3.403 0.031 H3 #19 C4 #10 2.950 0.023 0.182 -0.159 9.189 3.403 0.031 H3 #19 H2 #18 2.476 -0.019 0.043 -0.061 14.196 2.614 0.022 H4 #20 C2 #8 3.271 0.023 0.152 -0.129 6.009 3.793 0.025 H4 #20 C3 #9 3.729 -0.024 0.031 -0.055 -1.998 3.793 0.025 H4 #20 C4 #10 3.309 0.013 0.133 -0.120 4.560 3.793 0.025 H4 #20 H1 #17 2.377 0.031 0.152 -0.120 7.035 2.792 0.021 H5 #21 C2 #8 3.175 0.058 0.215 -0.156 6.189 3.793 0.025 H5 #21 C3 #9 3.248 0.030 0.165 -0.135 -1.717 3.793 0.025 H5 #21 H3 #19 2.545 -0.010 0.067 -0.077 3.887 2.792 0.021 H6 #22 O1 #1 3.337 -0.036 0.029 -0.065 0.000 3.280 0.036 H6 #22 N1 #2 2.538 0.636 1.101 -0.465 0.000 3.450 0.032 H6 #22 C1 #7 3.830 -0.024 0.022 -0.046 0.000 3.793 0.025 H6 #22 C3 #9 4.057 -0.021 0.010 -0.032 0.000 3.793 0.025 H6 #22 C4 #10 2.672 0.812 1.285 -0.473 0.000 3.793 0.025 H6 #22 C8 #14 2.849 0.376 0.689 -0.314 0.000 3.793 0.025 H7 #23 O1 #1 2.879 0.013 0.182 -0.169 0.000 3.280 0.036 H7 #23 C4 #10 3.308 0.013 0.133 -0.120 0.000 3.793 0.025 H7 #23 C8 #14 3.153 0.069 0.232 -0.163 0.000 3.793 0.025 H7 #23 C10 #16 4.011 -0.022 0.012 -0.034 0.000 3.793 0.025 H7 #23 H2 #18 2.375 0.032 0.153 -0.121 0.000 2.792 0.021 H8 #24 O1 #1 3.292 -0.036 0.035 -0.071 -3.130 3.280 0.036 H8 #24 C6 #12 3.053 0.046 0.210 -0.164 6.611 3.599 0.028 H8 #24 C10 #16 3.285 0.019 0.145 -0.125 -0.112 3.793 0.025 H8 #24 H6 #22 2.876 -0.021 0.032 -0.053 0.000 2.970 0.022 H9 #25 O1 #1 3.286 -0.036 0.035 -0.071 -3.136 3.280 0.036 H9 #25 C7 #13 3.291 0.018 0.142 -0.124 -0.447 3.793 0.025 H9 #25 H8 #24 2.732 -0.013 0.061 -0.074 2.014 2.970 0.022 H10 #26 C7 #13 3.189 0.052 0.204 -0.152 -0.461 3.793 0.025 H10 #26 C8 #14 3.306 0.014 0.134 -0.120 -1.670 3.793 0.025 H10 #26 H9 #25 2.760 -0.015 0.054 -0.070 1.994 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,5-DIHYDRO-3,5,5-TRIMETHYLPYRAZOLIUM CHLORIDE 981051422 New Structure Name/Conformational Index: VIDKUO RING 1 HAS 1 SUBRINGS SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR+ N2 #2 N=C C1 #3 C=N C2 #4 CR C3 #5 CR C4 #6 CR C5 #7 CR C6 #8 CR H1 #9 HNR+ H2 #10 HNR+ H3 #11 HC H4 #12 HC H5 #13 HC H6 #14 HC H7 #15 HC H8 #16 HC H9 #17 HC H10 #18 HC H11 #19 HC H12 #20 HC H13 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 34 N2 #2 9 C1 #3 3 C2 #4 1 C3 #5 1 C4 #6 1 C5 #7 1 C6 #8 1 H1 #9 36 H2 #10 36 H3 #11 5 H4 #12 5 H5 #13 5 H6 #14 5 H7 #15 5 H8 #16 5 H9 #17 5 H10 #18 5 H11 #19 5 H12 #20 5 H13 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 H8 #16 0.000 H9 #17 0.000 H10 #18 0.000 H11 #19 0.000 H12 #20 0.000 H13 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.588 N2 #2 -0.265 C1 #3 0.328 C2 #4 0.061 C3 #5 0.503 C4 #6 0.061 C5 #7 0.000 C6 #8 0.000 H1 #9 0.450 H2 #10 0.450 H3 #11 0.000 H4 #12 0.000 H5 #13 0.000 H6 #14 0.000 H7 #15 0.000 H8 #16 0.000 H9 #17 0.000 H10 #18 0.000 H11 #19 0.000 H12 #20 0.000 H13 #21 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 51.29374 Bond Stretching 0.98488 Angle Bending 3.47553 Out-of-Plane Bending 0.02664 Stretch-Bend -0.04526 Bond Torsion Rotatable Bonds 2.08930 Ring Bonds 5.32844 Total Torsion 7.41774 Nonbonded vdW Repulsion 19.50311 vdW Attraction -13.13039 Net vdW 6.37272 Electrostatic 33.06149 RMS gradient = 2.68E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 34 9 0 1.459 1.423 0.036 0.277 3.223 N1 #1 C3 #5 34 1 0 1.511 1.480 0.031 0.252 3.844 N1 #1 H1 #9 34 36 0 1.034 1.028 0.006 0.017 6.163 N1 #1 H2 #10 34 36 0 1.034 1.028 0.006 0.018 6.163 N2 #2 C1 #3 9 3 0 1.298 1.290 0.008 0.051 10.077 C1 #3 C2 #4 3 1 0 1.499 1.492 0.007 0.014 4.190 C1 #3 C4 #6 3 1 0 1.493 1.492 0.001 0.000 4.190 C2 #4 C3 #5 1 1 0 1.529 1.508 0.021 0.124 4.258 C2 #4 H3 #11 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #4 H4 #12 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #5 C5 #7 1 1 0 1.524 1.508 0.016 0.076 4.258 C3 #5 C6 #8 1 1 0 1.530 1.508 0.022 0.140 4.258 C4 #6 H5 #13 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #6 H6 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #6 H7 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #7 H8 #16 1 5 0 1.095 1.093 0.002 0.002 4.766 C5 #7 H9 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #7 H10 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #8 H11 #19 1 5 0 1.096 1.093 0.003 0.002 4.766 C6 #8 H12 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #8 H13 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 0.9849 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 9 34 1 0 109.060 112.989 -3.929 0.405 1.166 N2 N1 #1 H1 9 34 36 0 108.865 108.649 0.216 0.001 0.793 N2 N1 #1 H2 9 34 36 0 108.171 108.649 -0.478 0.004 0.793 C3 N1 #1 H1 1 34 36 0 112.528 111.206 1.322 0.022 0.576 C3 N1 #1 H2 1 34 36 0 112.433 111.206 1.227 0.019 0.576 H1 N1 #1 H2 36 34 36 0 105.621 107.787 -2.166 0.060 0.578 N1 N2 #2 C1 34 9 3 0 106.514 108.199 -1.685 0.085 1.355 N2 C1 #3 C2 9 3 1 0 116.073 119.788 -3.715 0.304 0.978 N2 C1 #3 C4 9 3 1 0 122.904 119.788 3.116 0.204 0.978 C2 C1 #3 C4 1 3 1 0 120.991 118.016 2.975 0.219 1.151 C1 C2 #4 C3 3 1 1 0 101.584 107.517 -5.933 0.625 0.777 C1 C2 #4 H3 3 1 5 0 108.351 108.385 -0.034 0.000 0.650 C1 C2 #4 H4 3 1 5 0 110.910 108.385 2.525 0.089 0.650 C3 C2 #4 H3 1 1 5 0 112.987 110.549 2.438 0.081 0.636 C3 C2 #4 H4 1 1 5 0 113.400 110.549 2.851 0.111 0.636 H3 C2 #4 H4 5 1 5 0 109.306 108.836 0.470 0.002 0.516 N1 C3 #5 C2 34 1 1 0 102.616 106.493 -3.877 0.399 1.179 N1 C3 #5 C5 34 1 1 0 108.924 106.493 2.431 0.150 1.179 N1 C3 #5 C6 34 1 1 0 108.108 106.493 1.615 0.067 1.179 C2 C3 #5 C5 1 1 1 0 113.046 109.608 3.438 0.215 0.851 C2 C3 #5 C6 1 1 1 0 112.109 109.608 2.501 0.115 0.851 C5 C3 #5 C6 1 1 1 0 111.511 109.608 1.903 0.067 0.851 C1 C4 #6 H5 3 1 5 0 109.278 108.385 0.893 0.011 0.650 C1 C4 #6 H6 3 1 5 0 109.376 108.385 0.991 0.014 0.650 C1 C4 #6 H7 3 1 5 0 110.489 108.385 2.104 0.062 0.650 H5 C4 #6 H6 5 1 5 0 109.182 108.836 0.346 0.001 0.516 H5 C4 #6 H7 5 1 5 0 109.268 108.836 0.432 0.002 0.516 H6 C4 #6 H7 5 1 5 0 109.227 108.836 0.391 0.002 0.516 C3 C5 #7 H8 1 1 5 0 110.758 110.549 0.209 0.001 0.636 C3 C5 #7 H9 1 1 5 0 111.550 110.549 1.001 0.014 0.636 C3 C5 #7 H10 1 1 5 0 111.268 110.549 0.719 0.007 0.636 H8 C5 #7 H9 5 1 5 0 107.619 108.836 -1.217 0.017 0.516 H8 C5 #7 H10 5 1 5 0 107.845 108.836 -0.991 0.011 0.516 H9 C5 #7 H10 5 1 5 0 107.627 108.836 -1.209 0.017 0.516 C3 C6 #8 H11 1 1 5 0 110.720 110.549 0.171 0.000 0.636 C3 C6 #8 H12 1 1 5 0 111.270 110.549 0.721 0.007 0.636 C3 C6 #8 H13 1 1 5 0 111.687 110.549 1.138 0.018 0.636 H11 C6 #8 H12 5 1 5 0 107.676 108.836 -1.160 0.015 0.516 H11 C6 #8 H13 5 1 5 0 107.636 108.836 -1.200 0.016 0.516 H12 C6 #8 H13 5 1 5 0 107.670 108.836 -1.166 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 3.4755 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C3 9 34 1 0 109.060 -3.929 0.036 -0.106 0.300 C3 N1 #1 N2 1 34 9 0 109.060 -3.929 0.031 -0.092 0.300 N2 N1 #1 H1 9 34 36 0 108.865 0.216 0.036 0.006 0.300 H1 N1 #1 N2 36 34 9 0 108.865 0.216 0.006 0.000 0.100 N2 N1 #1 H2 9 34 36 0 108.171 -0.478 0.036 -0.013 0.300 H2 N1 #1 N2 36 34 9 0 108.171 -0.478 0.006 -0.001 0.100 C3 N1 #1 H1 1 34 36 0 112.528 1.322 0.031 0.017 0.160 H1 N1 #1 C3 36 34 1 0 112.528 1.322 0.006 0.000 -0.009 C3 N1 #1 H2 1 34 36 0 112.433 1.227 0.031 0.015 0.160 H2 N1 #1 C3 36 34 1 0 112.433 1.227 0.006 0.000 -0.009 H1 N1 #1 H2 36 34 36 0 105.621 -2.166 0.006 -0.003 0.087 H2 N1 #1 H1 36 34 36 0 105.621 -2.166 0.006 -0.003 0.087 N1 N2 #2 C1 34 9 3 0 106.514 -1.685 0.036 -0.045 0.300 C1 N2 #2 N1 3 9 34 0 106.514 -1.685 0.008 -0.011 0.300 N2 C1 #3 C2 9 3 1 0 116.073 -3.715 0.008 -0.024 0.300 C2 C1 #3 N2 1 3 9 0 116.073 -3.715 0.007 -0.019 0.300 N2 C1 #3 C4 9 3 1 0 122.904 3.116 0.008 0.020 0.300 C4 C1 #3 N2 1 3 9 0 122.904 3.116 0.001 0.002 0.300 C2 C1 #3 C4 1 3 1 0 120.991 2.975 0.007 0.018 0.358 C4 C1 #3 C2 1 3 1 0 120.991 2.975 0.001 0.002 0.358 C1 C2 #4 C3 3 1 1 0 101.584 -5.933 0.007 -0.009 0.092 C3 C2 #4 C1 1 1 3 0 101.584 -5.933 0.021 -0.065 0.211 C1 C2 #4 H3 3 1 5 0 108.351 -0.034 0.007 0.000 0.157 H3 C2 #4 C1 5 1 3 0 108.351 -0.034 0.002 0.000 0.115 C1 C2 #4 H4 3 1 5 0 110.910 2.525 0.007 0.007 0.157 H4 C2 #4 C1 5 1 3 0 110.910 2.525 0.000 0.000 0.115 C3 C2 #4 H3 1 1 5 0 112.987 2.438 0.021 0.029 0.227 H3 C2 #4 C3 5 1 1 0 112.987 2.438 0.002 0.001 0.070 C3 C2 #4 H4 1 1 5 0 113.400 2.851 0.021 0.033 0.227 H4 C2 #4 C3 5 1 1 0 113.400 2.851 0.000 0.000 0.070 H3 C2 #4 H4 5 1 5 0 109.306 0.470 0.002 0.000 0.115 H4 C2 #4 H3 5 1 5 0 109.306 0.470 0.000 0.000 0.115 N1 C3 #5 C2 34 1 1 0 102.616 -3.877 0.031 -0.132 0.436 C2 C3 #5 N1 1 1 34 0 102.616 -3.877 0.021 -0.047 0.236 N1 C3 #5 C5 34 1 1 0 108.924 2.431 0.031 0.083 0.436 C5 C3 #5 N1 1 1 34 0 108.924 2.431 0.016 0.023 0.236 N1 C3 #5 C6 34 1 1 0 108.108 1.615 0.031 0.055 0.436 C6 C3 #5 N1 1 1 34 0 108.108 1.615 0.022 0.021 0.236 C2 C3 #5 C5 1 1 1 0 113.046 3.438 0.021 0.037 0.206 C5 C3 #5 C2 1 1 1 0 113.046 3.438 0.016 0.028 0.206 C2 C3 #5 C6 1 1 1 0 112.109 2.501 0.021 0.027 0.206 C6 C3 #5 C2 1 1 1 0 112.109 2.501 0.022 0.028 0.206 C5 C3 #5 C6 1 1 1 0 111.511 1.903 0.016 0.016 0.206 C6 C3 #5 C5 1 1 1 0 111.511 1.903 0.022 0.022 0.206 C1 C4 #6 H5 3 1 5 0 109.278 0.893 0.001 0.000 0.157 H5 C4 #6 C1 5 1 3 0 109.278 0.893 0.000 0.000 0.115 C1 C4 #6 H6 3 1 5 0 109.376 0.991 0.001 0.000 0.157 H6 C4 #6 C1 5 1 3 0 109.376 0.991 0.000 0.000 0.115 C1 C4 #6 H7 3 1 5 0 110.489 2.104 0.001 0.001 0.157 H7 C4 #6 C1 5 1 3 0 110.489 2.104 0.000 0.000 0.115 H5 C4 #6 H6 5 1 5 0 109.182 0.346 0.000 0.000 0.115 H6 C4 #6 H5 5 1 5 0 109.182 0.346 0.000 0.000 0.115 H5 C4 #6 H7 5 1 5 0 109.268 0.432 0.000 0.000 0.115 H7 C4 #6 H5 5 1 5 0 109.268 0.432 0.000 0.000 0.115 H6 C4 #6 H7 5 1 5 0 109.227 0.391 0.000 0.000 0.115 H7 C4 #6 H6 5 1 5 0 109.227 0.391 0.000 0.000 0.115 C3 C5 #7 H8 1 1 5 0 110.758 0.209 0.016 0.002 0.227 H8 C5 #7 C3 5 1 1 0 110.758 0.209 0.002 0.000 0.070 C3 C5 #7 H9 1 1 5 0 111.550 1.001 0.016 0.009 0.227 H9 C5 #7 C3 5 1 1 0 111.550 1.001 0.003 0.001 0.070 C3 C5 #7 H10 1 1 5 0 111.268 0.719 0.016 0.007 0.227 H10 C5 #7 C3 5 1 1 0 111.268 0.719 0.003 0.000 0.070 H8 C5 #7 H9 5 1 5 0 107.619 -1.217 0.002 -0.001 0.115 H9 C5 #7 H8 5 1 5 0 107.619 -1.217 0.003 -0.001 0.115 H8 C5 #7 H10 5 1 5 0 107.845 -0.991 0.002 -0.001 0.115 H10 C5 #7 H8 5 1 5 0 107.845 -0.991 0.003 -0.001 0.115 H9 C5 #7 H10 5 1 5 0 107.627 -1.209 0.003 -0.001 0.115 H10 C5 #7 H9 5 1 5 0 107.627 -1.209 0.003 -0.001 0.115 C3 C6 #8 H11 1 1 5 0 110.720 0.171 0.022 0.002 0.227 H11 C6 #8 C3 5 1 1 0 110.720 0.171 0.003 0.000 0.070 C3 C6 #8 H12 1 1 5 0 111.270 0.721 0.022 0.009 0.227 H12 C6 #8 C3 5 1 1 0 111.270 0.721 0.003 0.000 0.070 C3 C6 #8 H13 1 1 5 0 111.687 1.138 0.022 0.014 0.227 H13 C6 #8 C3 5 1 1 0 111.687 1.138 0.003 0.001 0.070 H11 C6 #8 H12 5 1 5 0 107.676 -1.160 0.003 -0.001 0.115 H12 C6 #8 H11 5 1 5 0 107.676 -1.160 0.003 -0.001 0.115 H11 C6 #8 H13 5 1 5 0 107.636 -1.200 0.003 -0.001 0.115 H13 C6 #8 H11 5 1 5 0 107.636 -1.200 0.003 -0.001 0.115 H12 C6 #8 H13 5 1 5 0 107.670 -1.166 0.003 -0.001 0.115 H13 C6 #8 H12 5 1 5 0 107.670 -1.166 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0453 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C1 C2 C4 #6 9 3 1 1 -1.698 0.008 0.130 N2 C1 C4 C2 #4 9 3 1 1 1.817 0.009 0.130 C2 C1 C4 N2 #2 1 3 1 9 -1.779 0.009 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0266 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 C2 34 9 3 1 5 1.097 0.004 0.000 12.000 0.000 N1 N2 #2 C1 #3 C4 34 9 3 1 0 179.075 0.004 0.000 16.000 0.000 N1 C3 #5 C2 #4 C1 34 1 1 3 5 18.636 1.283 0.200 -0.800 1.500 N1 C3 #5 C2 #4 H3 34 1 1 5 0 -97.216 -0.029 0.692 -0.530 0.278 N1 C3 #5 C2 #4 H4 34 1 1 5 0 137.692 0.072 0.692 -0.530 0.278 N1 C3 #5 C5 #7 H8 34 1 1 5 0 178.126 0.000 0.692 -0.530 0.278 N1 C3 #5 C5 #7 H9 34 1 1 5 0 58.278 0.145 0.692 -0.530 0.278 N1 C3 #5 C5 #7 H10 34 1 1 5 0 -61.927 0.097 0.692 -0.530 0.278 N1 C3 #5 C6 #8 H11 34 1 1 5 0 -177.747 0.000 0.692 -0.530 0.278 N1 C3 #5 C6 #8 H12 34 1 1 5 0 62.542 0.089 0.692 -0.530 0.278 N1 C3 #5 C6 #8 H13 34 1 1 5 0 -57.812 0.152 0.692 -0.530 0.278 N2 N1 #1 C3 #5 C2 9 34 1 1 5 -19.728 0.150 0.000 0.000 0.198 N2 N1 #1 C3 #5 C5 9 34 1 1 0 -139.782 0.189 0.000 0.000 0.250 N2 N1 #1 C3 #5 C6 9 34 1 1 0 98.890 0.181 0.000 0.000 0.250 N2 C1 #3 C2 #4 C3 9 3 1 1 5 -13.352 0.000 0.000 0.000 0.000 N2 C1 #3 C2 #4 H3 9 3 1 5 0 105.856 0.631 0.000 0.400 0.300 N2 C1 #3 C2 #4 H4 9 3 1 5 0 -134.169 0.466 0.000 0.400 0.300 N2 C1 #3 C4 #6 H5 9 3 1 5 0 -116.157 0.619 0.000 0.400 0.300 N2 C1 #3 C4 #6 H6 9 3 1 5 0 124.372 0.569 0.000 0.400 0.300 N2 C1 #3 C4 #6 H7 9 3 1 5 0 4.102 0.299 0.000 0.400 0.300 C1 N2 #2 N1 #1 C3 3 9 34 1 5 12.224 0.000 0.000 0.000 0.000 C1 N2 #2 N1 #1 H1 3 9 34 36 0 135.347 0.000 0.000 0.000 0.000 C1 N2 #2 N1 #1 H2 3 9 34 36 0 -110.346 0.000 0.000 0.000 0.000 C1 C2 #4 C3 #5 C5 3 1 1 1 0 135.789 0.053 0.066 -0.156 0.143 C1 C2 #4 C3 #5 C6 3 1 1 1 0 -97.130 -0.027 0.066 -0.156 0.143 C2 C1 #3 C4 #6 H5 1 3 1 5 0 61.724 0.013 -0.073 0.085 0.531 C2 C1 #3 C4 #6 H6 1 3 1 5 0 -57.748 0.007 -0.073 0.085 0.531 C2 C1 #3 C4 #6 H7 1 3 1 5 0 -178.018 0.002 -0.073 0.085 0.531 C2 C3 #5 N1 #1 H1 1 1 34 36 0 -140.636 0.138 0.000 0.000 0.187 C2 C3 #5 N1 #1 H2 1 1 34 36 0 100.245 0.141 0.000 0.000 0.187 C2 C3 #5 C5 #7 H8 1 1 1 5 0 64.750 -0.056 0.639 -0.630 0.264 C2 C3 #5 C5 #7 H9 1 1 1 5 0 -55.099 0.083 0.639 -0.630 0.264 C2 C3 #5 C5 #7 H10 1 1 1 5 0 -175.303 0.001 0.639 -0.630 0.264 C2 C3 #5 C6 #8 H11 1 1 1 5 0 -65.360 -0.063 0.639 -0.630 0.264 C2 C3 #5 C6 #8 H12 1 1 1 5 0 174.930 0.001 0.639 -0.630 0.264 C2 C3 #5 C6 #8 H13 1 1 1 5 0 54.575 0.092 0.639 -0.630 0.264 C3 C2 #4 C1 #3 C4 1 1 3 1 0 168.629 0.055 0.103 0.177 0.545 C4 C1 #3 C2 #4 H3 1 3 1 5 0 -72.163 0.081 -0.073 0.085 0.531 C4 C1 #3 C2 #4 H4 1 3 1 5 0 47.811 0.038 -0.073 0.085 0.531 C5 C3 #5 N1 #1 H1 1 1 34 36 0 99.310 0.137 0.000 0.000 0.187 C5 C3 #5 N1 #1 H2 1 1 34 36 0 -19.809 0.141 0.000 0.000 0.187 C5 C3 #5 C2 #4 H3 1 1 1 5 0 19.937 0.745 0.639 -0.630 0.264 C5 C3 #5 C2 #4 H4 1 1 1 5 0 -105.155 -0.125 0.639 -0.630 0.264 C5 C3 #5 C6 #8 H11 1 1 1 5 0 62.541 -0.028 0.639 -0.630 0.264 C5 C3 #5 C6 #8 H12 1 1 1 5 0 -57.169 0.049 0.639 -0.630 0.264 C5 C3 #5 C6 #8 H13 1 1 1 5 0 -177.524 0.000 0.639 -0.630 0.264 C6 C3 #5 N1 #1 H1 1 1 34 36 0 -22.018 0.131 0.000 0.000 0.187 C6 C3 #5 N1 #1 H2 1 1 34 36 0 -141.137 0.135 0.000 0.000 0.187 C6 C3 #5 C2 #4 H3 1 1 1 5 0 147.018 0.017 0.639 -0.630 0.264 C6 C3 #5 C2 #4 H4 1 1 1 5 0 21.926 0.714 0.639 -0.630 0.264 C6 C3 #5 C5 #7 H8 1 1 1 5 0 -62.646 -0.029 0.639 -0.630 0.264 C6 C3 #5 C5 #7 H9 1 1 1 5 0 177.506 0.000 0.639 -0.630 0.264 C6 C3 #5 C5 #7 H10 1 1 1 5 0 57.301 0.047 0.639 -0.630 0.264 TOTAL TORSION STRAIN ENERGY = 7.4177 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 41.524 6.373 19.503 -13.130 33.061 2.089 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #6 N1 #1 3.661 -0.054 0.162 -0.216 -2.407 3.914 0.070 C4 #6 C3 #5 3.777 -0.063 0.115 -0.178 1.997 3.938 0.068 C5 #7 N2 #2 3.630 -0.056 0.154 -0.210 0.000 3.867 0.069 C5 #7 C1 #3 3.600 -0.029 0.224 -0.253 0.000 3.961 0.068 C6 #8 N2 #2 3.271 0.124 0.536 -0.411 0.000 3.867 0.069 C6 #8 C1 #3 3.235 0.275 0.780 -0.505 0.000 3.961 0.068 C6 #8 C4 #6 4.504 -0.044 0.012 -0.056 0.000 3.938 0.068 H1 #9 C1 #3 2.986 -0.012 0.114 -0.125 12.108 3.299 0.033 H1 #9 C2 #4 3.219 -0.033 0.041 -0.074 2.091 3.276 0.033 H1 #9 C5 #7 3.034 -0.022 0.087 -0.109 0.000 3.276 0.033 H1 #9 C6 #8 2.476 0.465 0.871 -0.406 0.000 3.276 0.033 H2 #10 C1 #3 2.827 0.039 0.218 -0.179 12.778 3.299 0.033 H2 #10 C2 #4 2.943 -0.007 0.126 -0.133 2.284 3.276 0.033 H2 #10 C5 #7 2.482 0.450 0.849 -0.399 0.000 3.276 0.033 H2 #10 C6 #8 3.296 -0.033 0.031 -0.064 0.000 3.276 0.033 H3 #11 N1 #1 2.965 0.081 0.277 -0.196 0.000 3.563 0.030 H3 #11 N2 #2 2.988 0.038 0.209 -0.171 0.000 3.489 0.031 H3 #11 C4 #6 2.954 0.103 0.306 -0.203 0.000 3.599 0.028 H3 #11 C5 #7 2.616 0.648 1.090 -0.442 0.000 3.599 0.028 H3 #11 C6 #8 3.440 -0.026 0.050 -0.075 0.000 3.599 0.028 H4 #12 N1 #1 3.260 -0.016 0.091 -0.106 0.000 3.563 0.030 H4 #12 N2 #2 3.180 -0.015 0.099 -0.114 0.000 3.489 0.031 H4 #12 C4 #6 2.826 0.226 0.495 -0.269 0.000 3.599 0.028 H4 #12 C5 #7 3.203 -0.001 0.119 -0.120 0.000 3.599 0.028 H4 #12 C6 #8 2.612 0.659 1.106 -0.446 0.000 3.599 0.028 H5 #13 N2 #2 3.129 -0.006 0.121 -0.127 0.000 3.489 0.031 H5 #13 C2 #4 2.890 0.156 0.389 -0.233 0.000 3.599 0.028 H5 #13 H3 #11 2.826 -0.019 0.041 -0.060 0.000 2.970 0.022 H6 #14 N2 #2 3.175 -0.014 0.101 -0.115 0.000 3.489 0.031 H6 #14 C2 #4 2.864 0.182 0.430 -0.247 0.000 3.599 0.028 H6 #14 H4 #12 2.656 -0.003 0.087 -0.089 0.000 2.970 0.022 H7 #15 N2 #2 2.583 0.574 1.010 -0.436 0.000 3.489 0.031 H7 #15 C2 #4 3.512 -0.028 0.038 -0.066 0.000 3.599 0.028 H8 #16 N1 #1 3.434 -0.028 0.048 -0.076 0.000 3.563 0.030 H8 #16 C2 #4 2.846 0.202 0.459 -0.257 0.000 3.599 0.028 H8 #16 C6 #8 2.802 0.258 0.543 -0.284 0.000 3.599 0.028 H8 #16 H3 #11 2.808 -0.018 0.044 -0.062 0.000 2.970 0.022 H9 #17 N1 #1 2.719 0.367 0.710 -0.343 0.000 3.563 0.030 H9 #17 N2 #2 3.705 -0.028 0.014 -0.042 0.000 3.489 0.031 H9 #17 C1 #3 3.681 -0.027 0.023 -0.050 0.000 3.633 0.027 H9 #17 C2 #4 2.784 0.284 0.580 -0.296 0.000 3.599 0.028 H9 #17 C6 #8 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H9 #17 H2 #10 2.365 0.037 0.161 -0.124 0.000 2.792 0.021 H9 #17 H3 #11 2.465 0.062 0.207 -0.145 0.000 2.970 0.022 H10 #18 N1 #1 2.744 0.322 0.645 -0.323 0.000 3.563 0.030 H10 #18 C2 #4 3.498 -0.027 0.040 -0.068 0.000 3.599 0.028 H10 #18 C6 #8 2.768 0.310 0.618 -0.308 0.000 3.599 0.028 H10 #18 H2 #10 2.638 -0.018 0.043 -0.061 0.000 2.792 0.021 H11 #19 N1 #1 3.428 -0.028 0.048 -0.076 0.000 3.563 0.030 H11 #19 C1 #3 3.853 -0.025 0.013 -0.037 0.000 3.633 0.027 H11 #19 C2 #4 2.839 0.211 0.472 -0.262 0.000 3.599 0.028 H11 #19 C5 #7 2.802 0.258 0.543 -0.284 0.000 3.599 0.028 H11 #19 H4 #12 2.561 0.020 0.133 -0.113 0.000 2.970 0.022 H11 #19 H8 #16 2.635 0.001 0.095 -0.094 0.000 2.970 0.022 H11 #19 H10 #18 3.143 -0.019 0.010 -0.030 0.000 2.970 0.022 H12 #20 N1 #1 2.738 0.331 0.658 -0.327 0.000 3.563 0.030 H12 #20 C2 #4 3.492 -0.027 0.041 -0.068 0.000 3.599 0.028 H12 #20 C5 #7 2.768 0.309 0.616 -0.307 0.000 3.599 0.028 H12 #20 H1 #9 2.394 0.025 0.139 -0.115 0.000 2.792 0.021 H12 #20 H8 #16 3.143 -0.019 0.010 -0.030 0.000 2.970 0.022 H12 #20 H10 #18 2.560 0.021 0.134 -0.114 0.000 2.970 0.022 H13 #21 N1 #1 2.706 0.391 0.744 -0.353 0.000 3.563 0.030 H13 #21 N2 #2 3.079 0.006 0.147 -0.141 0.000 3.489 0.031 H13 #21 C1 #3 3.044 0.064 0.237 -0.174 0.000 3.633 0.027 H13 #21 C2 #4 2.770 0.307 0.613 -0.307 0.000 3.599 0.028 H13 #21 C5 #7 3.486 -0.027 0.042 -0.069 0.000 3.599 0.028 H13 #21 H1 #9 2.592 -0.015 0.054 -0.069 0.000 2.792 0.021 H13 #21 H4 #12 2.688 -0.008 0.075 -0.083 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 10H-(1)BENZOTHIENO(3,2-B)INDOLE TETRACYANOETHYLENE 981051422 New Structure Name/Conformational Index: VIFFEV RING 1 HAS 4 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 2 SUBRING 2 has 6 PI electrons SUBRING 3 has 6 PI electrons SUBRING 4 has 6 PI electrons SUBRING 2 IS AROMATIC SUBRING 3 IS AROMATIC SUBRING 4 IS AROMATIC EXOCYCLIC MULT BOND 11 12 EXOCYCLIC MULT BOND 16 15 SUBRING 1 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 STHI N5 #2 NPYL C7 #3 C5 C8 #4 C5B C9 #5 CB C10 #6 CB C11 #7 CB C12 #8 CB C13 #9 C5A C14 #10 C5 C15 #11 C5B C16 #12 CB C17 #13 CB C18 #14 CB C19 #15 CB C20 #16 C5A H1 #17 HPYL H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 44 N5 #2 39 C7 #3 78 C8 #4 64 C9 #5 37 C10 #6 37 C11 #7 37 C12 #8 37 C13 #9 63 C14 #10 78 C15 #11 64 C16 #12 37 C17 #13 37 C18 #14 37 C19 #15 37 C20 #16 63 H1 #17 23 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 N5 #2 0.000 C7 #3 0.000 C8 #4 0.000 C9 #5 0.000 C10 #6 0.000 C11 #7 0.000 C12 #8 0.000 C13 #9 0.000 C14 #10 0.000 C15 #11 0.000 C16 #12 0.000 C17 #13 0.000 C18 #14 0.000 C19 #15 0.000 C20 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.109 N5 #2 -0.054 C7 #3 0.082 C8 #4 -0.013 C9 #5 -0.150 C10 #6 -0.150 C11 #7 -0.150 C12 #8 -0.150 C13 #9 -0.152 C14 #10 -0.051 C15 #11 -0.013 C16 #12 -0.150 C17 #13 -0.150 C18 #14 -0.150 C19 #15 -0.150 C20 #16 0.040 H1 #17 0.270 H2 #18 0.150 H3 #19 0.150 H4 #20 0.150 H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.150 H9 #25 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 34.35380 Bond Stretching 3.56003 Angle Bending 6.24639 Out-of-Plane Bending 0.00000 Stretch-Bend -1.39022 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 48.38650 vdW Attraction -25.26224 Net vdW 23.12425 Electrostatic 2.81335 RMS gradient = 4.20E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C7 #3 44 78 0 1.728 1.734 -0.006 0.010 3.711 S1 #1 C20 #16 44 63 0 1.733 1.717 0.016 0.067 3.589 N5 #2 C13 #9 39 63 0 1.375 1.364 0.011 0.049 6.301 N5 #2 C14 #10 39 78 0 1.374 1.369 0.005 0.010 6.137 N5 #2 H1 #17 39 23 0 1.011 1.012 -0.001 0.000 7.112 C7 #3 C8 #4 78 64 0 1.429 1.422 0.007 0.017 5.492 C7 #3 C14 #10 78 78 0 1.361 1.374 -0.013 0.075 5.573 C8 #4 C9 #5 64 37 0 1.407 1.379 0.028 0.320 6.161 C8 #4 C13 #9 64 63 0 1.396 1.377 0.019 0.178 7.118 C9 #5 C10 #6 37 37 0 1.399 1.374 0.025 0.236 5.573 C9 #5 H2 #18 37 5 0 1.086 1.084 0.002 0.001 5.306 C10 #6 C11 #7 37 37 0 1.394 1.374 0.020 0.150 5.573 C10 #6 H3 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C11 #7 C12 #8 37 37 0 1.399 1.374 0.025 0.242 5.573 C11 #7 H4 #20 37 5 0 1.088 1.084 0.004 0.006 5.306 C12 #8 C13 #9 37 63 0 1.400 1.372 0.028 0.332 6.095 C12 #8 H5 #21 37 5 0 1.085 1.084 0.001 0.001 5.306 C14 #10 C15 #11 78 64 0 1.427 1.422 0.005 0.008 5.492 C15 #11 C16 #12 64 37 0 1.414 1.379 0.035 0.509 6.161 C15 #11 C20 #16 64 63 0 1.399 1.377 0.022 0.233 7.118 C16 #12 C17 #13 37 37 0 1.398 1.374 0.024 0.214 5.573 C16 #12 H6 #22 37 5 0 1.086 1.084 0.002 0.002 5.306 C17 #13 C18 #14 37 37 0 1.388 1.374 0.014 0.081 5.573 C17 #13 H7 #23 37 5 0 1.087 1.084 0.003 0.004 5.306 C18 #14 C19 #15 37 37 0 1.397 1.374 0.023 0.210 5.573 C18 #14 H8 #24 37 5 0 1.088 1.084 0.004 0.005 5.306 C19 #15 C20 #16 37 63 0 1.410 1.372 0.038 0.593 6.095 C19 #15 H9 #25 37 5 0 1.087 1.084 0.003 0.002 5.306 TOTAL BOND STRAIN ENERGY = 3.5600 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C7 S1 #1 C20 78 44 63 0 90.590 86.270 4.320 0.690 1.738 C13 N5 #2 C14 63 39 78 0 108.946 105.800 3.146 0.276 1.300 C13 N5 #2 H1 63 39 23 0 127.372 127.770 -0.398 0.002 0.551 C14 N5 #2 H1 78 39 23 0 123.682 124.000 -0.318 0.001 0.581 S1 C7 #3 C8 44 78 64 0 139.321 142.589 -3.268 0.159 0.663 S1 C7 #3 C14 44 78 78 0 112.171 111.702 0.469 0.005 1.089 C8 C7 #3 C14 64 78 78 0 108.508 111.834 -3.326 0.258 1.038 C7 C8 #4 C9 78 64 37 0 134.755 135.432 -0.677 0.007 0.706 C7 C8 #4 C13 78 64 63 0 105.609 105.176 0.433 0.005 1.172 C9 C8 #4 C13 37 64 63 0 119.635 117.966 1.669 0.055 0.906 C8 C9 #5 C10 64 37 37 0 118.899 112.567 6.332 0.355 0.423 C8 C9 #5 H2 64 37 5 0 120.630 121.446 -0.816 0.008 0.523 C10 C9 #5 H2 37 37 5 0 120.471 120.571 -0.100 0.000 0.563 C9 C10 #6 C11 37 37 37 0 120.676 119.977 0.699 0.007 0.669 C9 C10 #6 H3 37 37 5 0 119.528 120.571 -1.043 0.014 0.563 C11 C10 #6 H3 37 37 5 0 119.796 120.571 -0.775 0.007 0.563 C10 C11 #7 C12 37 37 37 0 121.148 119.977 1.171 0.020 0.669 C10 C11 #7 H4 37 37 5 0 119.492 120.571 -1.079 0.014 0.563 C12 C11 #7 H4 37 37 5 0 119.360 120.571 -1.211 0.018 0.563 C11 C12 #8 C13 37 37 63 0 117.774 111.243 6.531 0.427 0.478 C11 C12 #8 H5 37 37 5 0 120.682 120.571 0.111 0.000 0.563 C13 C12 #8 H5 63 37 5 0 121.544 121.238 0.306 0.001 0.702 N5 C13 #9 C8 39 63 64 0 108.515 107.255 1.260 0.028 0.813 N5 C13 #9 C12 39 63 37 0 129.617 132.046 -2.429 0.133 1.011 C8 C13 #9 C12 64 63 37 0 121.868 122.881 -1.013 0.015 0.679 N5 C14 #10 C7 39 78 78 0 108.422 109.426 -1.004 0.027 1.202 N5 C14 #10 C15 39 78 64 0 137.095 138.714 -1.619 0.043 0.734 C7 C14 #10 C15 78 78 64 0 114.483 111.834 2.649 0.157 1.038 C14 C15 #11 C16 78 64 37 0 131.319 135.432 -4.113 0.269 0.706 C14 C15 #11 C20 78 64 63 0 109.561 105.176 4.385 0.479 1.172 C16 C15 #11 C20 37 64 63 0 119.119 117.966 1.153 0.026 0.906 C15 C16 #12 C17 64 37 37 0 119.956 112.567 7.389 0.480 0.423 C15 C16 #12 H6 64 37 5 0 120.383 121.446 -1.063 0.013 0.523 C17 C16 #12 H6 37 37 5 0 119.662 120.571 -0.909 0.010 0.563 C16 C17 #13 C18 37 37 37 0 120.383 119.977 0.406 0.002 0.669 C16 C17 #13 H7 37 37 5 0 119.728 120.571 -0.843 0.009 0.563 C18 C17 #13 H7 37 37 5 0 119.888 120.571 -0.683 0.006 0.563 C17 C18 #14 C19 37 37 37 0 120.642 119.977 0.665 0.006 0.669 C17 C18 #14 H8 37 37 5 0 119.867 120.571 -0.704 0.006 0.563 C19 C18 #14 H8 37 37 5 0 119.491 120.571 -1.080 0.015 0.563 C18 C19 #15 C20 37 37 63 0 119.171 111.243 7.928 0.622 0.478 C18 C19 #15 H9 37 37 5 0 120.322 120.571 -0.249 0.001 0.563 C20 C19 #15 H9 63 37 5 0 120.507 121.238 -0.731 0.008 0.702 S1 C20 #16 C15 44 63 64 0 113.195 108.480 4.715 0.402 0.853 S1 C20 #16 C19 44 63 37 0 126.076 133.930 -7.854 1.090 0.764 C15 C20 #16 C19 64 63 37 0 120.729 122.881 -2.152 0.070 0.679 TOTAL ANGLE STRAIN ENERGY = 6.2464 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C7 S1 #1 C20 78 44 63 0 90.590 4.320 -0.006 -0.020 0.300 C20 S1 #1 C7 63 44 78 0 90.590 4.320 0.016 0.053 0.300 C13 N5 #2 C14 63 39 78 0 108.946 3.146 0.011 0.025 0.300 C14 N5 #2 C13 78 39 63 0 108.946 3.146 0.005 0.011 0.300 C13 N5 #2 H1 63 39 23 0 127.372 -0.398 0.011 -0.004 0.422 H1 N5 #2 C13 23 39 63 0 127.372 -0.398 -0.001 0.000 -0.131 C14 N5 #2 H1 78 39 23 0 123.682 -0.318 0.005 -0.001 0.300 H1 N5 #2 C14 23 39 78 0 123.682 -0.318 -0.001 0.000 0.100 S1 C7 #3 C8 44 78 64 0 139.321 -3.268 -0.006 0.025 0.500 C8 C7 #3 S1 64 78 44 0 139.321 -3.268 0.007 -0.016 0.300 S1 C7 #3 C14 44 78 78 0 112.171 0.469 -0.006 -0.004 0.500 C14 C7 #3 S1 78 78 44 0 112.171 0.469 -0.013 -0.005 0.300 C8 C7 #3 C14 64 78 78 0 108.508 -3.326 0.007 -0.016 0.300 C14 C7 #3 C8 78 78 64 0 108.508 -3.326 -0.013 0.034 0.300 C7 C8 #4 C9 78 64 37 0 134.755 -0.677 0.007 -0.003 0.300 C9 C8 #4 C7 37 64 78 0 134.755 -0.677 0.028 -0.014 0.300 C7 C8 #4 C13 78 64 63 0 105.609 0.433 0.007 0.002 0.300 C13 C8 #4 C7 63 64 78 0 105.609 0.433 0.019 0.006 0.300 C9 C8 #4 C13 37 64 63 0 119.635 1.669 0.028 0.007 0.059 C13 C8 #4 C9 63 64 37 0 119.635 1.669 0.019 0.024 0.299 C8 C9 #5 C10 64 37 37 0 118.899 6.332 0.028 -0.101 -0.229 C10 C9 #5 C8 37 37 64 0 118.899 6.332 0.025 -0.090 -0.229 C8 C9 #5 H2 64 37 5 0 120.630 -0.816 0.028 -0.021 0.364 H2 C9 #5 C8 5 37 64 0 120.630 -0.816 0.002 -0.001 0.167 C10 C9 #5 H2 37 37 5 0 120.471 -0.100 0.025 -0.002 0.250 H2 C9 #5 C10 5 37 37 0 120.471 -0.100 0.002 0.000 0.279 C9 C10 #6 C11 37 37 37 0 120.676 0.699 0.025 -0.018 -0.411 C11 C10 #6 C9 37 37 37 0 120.676 0.699 0.020 -0.014 -0.411 C9 C10 #6 H3 37 37 5 0 119.528 -1.043 0.025 -0.016 0.250 H3 C10 #6 C9 5 37 37 0 119.528 -1.043 0.003 -0.002 0.279 C11 C10 #6 H3 37 37 5 0 119.796 -0.775 0.020 -0.010 0.250 H3 C10 #6 C11 5 37 37 0 119.796 -0.775 0.003 -0.002 0.279 C10 C11 #7 C12 37 37 37 0 121.148 1.171 0.020 -0.024 -0.411 C12 C11 #7 C10 37 37 37 0 121.148 1.171 0.025 -0.030 -0.411 C10 C11 #7 H4 37 37 5 0 119.492 -1.079 0.020 -0.013 0.250 H4 C11 #7 C10 5 37 37 0 119.492 -1.079 0.004 -0.003 0.279 C12 C11 #7 H4 37 37 5 0 119.360 -1.211 0.025 -0.019 0.250 H4 C11 #7 C12 5 37 37 0 119.360 -1.211 0.004 -0.003 0.279 C11 C12 #8 C13 37 37 63 0 117.774 6.531 0.025 -0.071 -0.173 C13 C12 #8 C11 63 37 37 0 117.774 6.531 0.028 -0.100 -0.215 C11 C12 #8 H5 37 37 5 0 120.682 0.111 0.025 0.002 0.250 H5 C12 #8 C11 5 37 37 0 120.682 0.111 0.001 0.000 0.279 C13 C12 #8 H5 63 37 5 0 121.544 0.306 0.028 0.009 0.434 H5 C12 #8 C13 5 37 63 0 121.544 0.306 0.001 0.000 0.216 N5 C13 #9 C8 39 63 64 0 108.515 1.260 0.011 0.014 0.422 C8 C13 #9 N5 64 63 39 0 108.515 1.260 0.019 0.025 0.409 N5 C13 #9 C12 39 63 37 0 129.617 -2.429 0.011 -0.034 0.523 C12 C13 #9 N5 37 63 39 0 129.617 -2.429 0.028 -0.031 0.178 C8 C13 #9 C12 64 63 37 0 121.868 -1.013 0.019 -0.024 0.497 C12 C13 #9 C8 37 63 64 0 121.868 -1.013 0.028 0.003 -0.045 N5 C14 #10 C7 39 78 78 0 108.422 -1.004 0.005 -0.004 0.300 C7 C14 #10 N5 78 78 39 0 108.422 -1.004 -0.013 0.010 0.300 N5 C14 #10 C15 39 78 64 0 137.095 -1.619 0.005 -0.006 0.300 C15 C14 #10 N5 64 78 39 0 137.095 -1.619 0.005 -0.006 0.300 C7 C14 #10 C15 78 78 64 0 114.483 2.649 -0.013 -0.027 0.300 C15 C14 #10 C7 64 78 78 0 114.483 2.649 0.005 0.009 0.300 C14 C15 #11 C16 78 64 37 0 131.319 -4.113 0.005 -0.014 0.300 C16 C15 #11 C14 37 64 78 0 131.319 -4.113 0.035 -0.109 0.300 C14 C15 #11 C20 78 64 63 0 109.561 4.385 0.005 0.015 0.300 C20 C15 #11 C14 63 64 78 0 109.561 4.385 0.022 0.072 0.300 C16 C15 #11 C20 37 64 63 0 119.119 1.153 0.035 0.006 0.059 C20 C15 #11 C16 63 64 37 0 119.119 1.153 0.022 0.019 0.299 C15 C16 #12 C17 64 37 37 0 119.956 7.389 0.035 -0.149 -0.229 C17 C16 #12 C15 37 37 64 0 119.956 7.389 0.024 -0.101 -0.229 C15 C16 #12 H6 64 37 5 0 120.383 -1.063 0.035 -0.034 0.364 H6 C16 #12 C15 5 37 64 0 120.383 -1.063 0.002 -0.001 0.167 C17 C16 #12 H6 37 37 5 0 119.662 -0.909 0.024 -0.014 0.250 H6 C16 #12 C17 5 37 37 0 119.662 -0.909 0.002 -0.002 0.279 C16 C17 #13 C18 37 37 37 0 120.383 0.406 0.024 -0.010 -0.411 C18 C17 #13 C16 37 37 37 0 120.383 0.406 0.014 -0.006 -0.411 C16 C17 #13 H7 37 37 5 0 119.728 -0.843 0.024 -0.013 0.250 H7 C17 #13 C16 5 37 37 0 119.728 -0.843 0.003 -0.002 0.279 C18 C17 #13 H7 37 37 5 0 119.888 -0.683 0.014 -0.006 0.250 H7 C17 #13 C18 5 37 37 0 119.888 -0.683 0.003 -0.002 0.279 C17 C18 #14 C19 37 37 37 0 120.642 0.665 0.014 -0.010 -0.411 C19 C18 #14 C17 37 37 37 0 120.642 0.665 0.023 -0.016 -0.411 C17 C18 #14 H8 37 37 5 0 119.867 -0.704 0.014 -0.006 0.250 H8 C18 #14 C17 5 37 37 0 119.867 -0.704 0.004 -0.002 0.279 C19 C18 #14 H8 37 37 5 0 119.491 -1.080 0.023 -0.016 0.250 H8 C18 #14 C19 5 37 37 0 119.491 -1.080 0.004 -0.003 0.279 C18 C19 #15 C20 37 37 63 0 119.171 7.928 0.023 -0.081 -0.173 C20 C19 #15 C18 63 37 37 0 119.171 7.928 0.038 -0.164 -0.215 C18 C19 #15 H9 37 37 5 0 120.322 -0.249 0.023 -0.004 0.250 H9 C19 #15 C18 5 37 37 0 120.322 -0.249 0.003 0.000 0.279 C20 C19 #15 H9 63 37 5 0 120.507 -0.731 0.038 -0.030 0.434 H9 C19 #15 C20 5 37 63 0 120.507 -0.731 0.003 -0.001 0.216 S1 C20 #16 C15 44 63 64 0 113.195 4.715 0.016 0.113 0.581 C15 C20 #16 S1 64 63 44 0 113.195 4.715 0.022 0.110 0.426 S1 C20 #16 C19 44 63 37 0 126.076 -7.854 0.016 -0.161 0.500 C19 C20 #16 S1 37 63 44 0 126.076 -7.854 0.038 -0.226 0.300 C15 C20 #16 C19 64 63 37 0 120.729 -2.152 0.022 -0.059 0.497 C19 C20 #16 C15 37 63 64 0 120.729 -2.152 0.038 0.009 -0.045 TOTAL STRETCH-BEND STRAIN ENERGY = -1.3902 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C13 N5 C14 H1 #17 63 39 78 23 0.000 0.000 0.020 C13 N5 H1 C14 #10 63 39 23 78 0.000 0.000 0.020 C14 N5 H1 C13 #9 78 39 23 63 0.000 0.000 0.020 S1 C7 C8 C14 #10 44 78 64 78 0.000 0.000 0.045 S1 C7 C14 C8 #4 44 78 78 64 0.000 0.000 0.045 C8 C7 C14 S1 #1 64 78 78 44 0.000 0.000 0.045 C7 C8 C9 C13 #9 78 64 37 63 0.000 0.000 0.040 C7 C8 C13 C9 #5 78 64 63 37 0.000 0.000 0.040 C9 C8 C13 C7 #3 37 64 63 78 0.000 0.000 0.040 C8 C9 C10 H2 #18 64 37 37 5 0.000 0.000 0.012 C8 C9 H2 C10 #6 64 37 5 37 0.000 0.000 0.012 C10 C9 H2 C8 #4 37 37 5 64 0.000 0.000 0.012 C9 C10 C11 H3 #19 37 37 37 5 0.000 0.000 0.015 C9 C10 H3 C11 #7 37 37 5 37 0.000 0.000 0.015 C11 C10 H3 C9 #5 37 37 5 37 0.000 0.000 0.015 C10 C11 C12 H4 #20 37 37 37 5 0.000 0.000 0.015 C10 C11 H4 C12 #8 37 37 5 37 0.000 0.000 0.015 C12 C11 H4 C10 #6 37 37 5 37 0.000 0.000 0.015 C11 C12 C13 H5 #21 37 37 63 5 0.000 0.000 0.008 C11 C12 H5 C13 #9 37 37 5 63 0.000 0.000 0.008 C13 C12 H5 C11 #7 63 37 5 37 0.000 0.000 0.008 N5 C13 C8 C12 #8 39 63 64 37 0.000 0.000 0.010 N5 C13 C12 C8 #4 39 63 37 64 0.000 0.000 0.010 C8 C13 C12 N5 #2 64 63 37 39 0.000 0.000 0.010 N5 C14 C7 C15 #11 39 78 78 64 0.000 0.000 0.045 N5 C14 C15 C7 #3 39 78 64 78 0.000 0.000 0.045 C7 C14 C15 N5 #2 78 78 64 39 0.000 0.000 0.045 C14 C15 C16 C20 #16 78 64 37 63 0.000 0.000 0.040 C14 C15 C20 C16 #12 78 64 63 37 0.000 0.000 0.040 C16 C15 C20 C14 #10 37 64 63 78 0.000 0.000 0.040 C15 C16 C17 H6 #22 64 37 37 5 0.000 0.000 0.012 C15 C16 H6 C17 #13 64 37 5 37 0.000 0.000 0.012 C17 C16 H6 C15 #11 37 37 5 64 0.000 0.000 0.012 C16 C17 C18 H7 #23 37 37 37 5 0.000 0.000 0.015 C16 C17 H7 C18 #14 37 37 5 37 0.000 0.000 0.015 C18 C17 H7 C16 #12 37 37 5 37 0.000 0.000 0.015 C17 C18 C19 H8 #24 37 37 37 5 0.000 0.000 0.015 C17 C18 H8 C19 #15 37 37 5 37 0.000 0.000 0.015 C19 C18 H8 C17 #13 37 37 5 37 0.000 0.000 0.015 C18 C19 C20 H9 #25 37 37 63 5 0.000 0.000 0.008 C18 C19 H9 C20 #16 37 37 5 63 0.000 0.000 0.008 C20 C19 H9 C18 #14 63 37 5 37 0.000 0.000 0.008 S1 C20 C15 C19 #15 44 63 64 37 0.000 0.000 0.050 S1 C20 C19 C15 #11 44 63 37 64 0.000 0.000 0.050 C15 C20 C19 S1 #1 64 63 37 44 0.000 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C7 #3 C8 #4 C9 44 78 64 37 0 -0.009 0.000 0.000 6.000 0.000 S1 C7 #3 C8 #4 C13 44 78 64 63 0 179.996 0.000 0.000 6.000 0.000 S1 C7 #3 C14 #10 N5 44 78 78 39 0 -179.997 0.000 0.000 7.000 0.000 S1 C7 #3 C14 #10 C15 44 78 78 64 0 0.000 0.000 0.000 7.000 0.000 S1 C20 #16 C15 #11 C14 44 63 64 78 0 -0.002 0.000 0.000 7.000 0.000 S1 C20 #16 C15 #11 C16 44 63 64 37 0 -179.999 0.000 0.000 7.000 0.000 S1 C20 #16 C19 #15 C18 44 63 37 37 0 -179.999 0.000 0.000 7.000 0.000 S1 C20 #16 C19 #15 H9 44 63 37 5 0 -0.005 0.000 0.000 7.000 0.000 N5 C13 #9 C8 #4 C7 39 63 64 78 0 -0.003 0.000 0.000 7.000 0.000 N5 C13 #9 C8 #4 C9 39 63 64 37 0 -179.998 0.000 0.000 7.000 0.000 N5 C13 #9 C12 #8 C11 39 63 37 37 0 179.998 0.000 0.000 7.000 0.000 N5 C13 #9 C12 #8 H5 39 63 37 5 0 0.004 0.000 0.000 7.000 0.000 N5 C14 #10 C7 #3 C8 39 78 78 64 0 -0.001 0.000 0.000 7.000 0.000 N5 C14 #10 C15 #11 C16 39 78 64 37 0 -0.007 0.000 0.000 6.000 0.000 N5 C14 #10 C15 #11 C20 39 78 64 63 0 179.997 0.000 0.000 6.000 0.000 C7 S1 #1 C20 #16 C15 78 44 63 64 0 0.002 0.000 0.000 7.000 0.000 C7 S1 #1 C20 #16 C19 78 44 63 37 0 -179.994 0.000 0.000 7.000 0.000 C7 C8 #4 C9 #5 C10 78 64 37 37 0 -179.998 0.000 0.000 7.000 0.000 C7 C8 #4 C9 #5 H2 78 64 37 5 0 0.003 0.000 0.000 7.000 0.000 C7 C8 #4 C13 #9 C12 78 64 63 37 0 -180.000 0.000 0.000 7.000 0.000 C7 C14 #10 N5 #2 C13 78 78 39 63 0 0.000 0.000 0.000 3.600 0.000 C7 C14 #10 N5 #2 H1 78 78 39 23 0 -180.000 0.000 0.000 3.600 0.000 C7 C14 #10 C15 #11 C16 78 78 64 37 0 179.998 0.000 0.000 6.000 0.000 C7 C14 #10 C15 #11 C20 78 78 64 63 0 0.002 0.000 0.000 6.000 0.000 C8 C7 #3 S1 #1 C20 64 78 44 63 0 -179.994 0.000 0.000 2.846 0.000 C8 C7 #3 C14 #10 C15 64 78 78 64 0 179.995 0.000 0.000 7.000 0.000 C8 C9 #5 C10 #6 C11 64 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C8 C9 #5 C10 #6 H3 64 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C8 C13 #9 N5 #2 C14 64 63 39 78 0 0.002 0.000 0.000 4.000 0.000 C8 C13 #9 N5 #2 H1 64 63 39 23 0 -179.998 0.000 0.000 4.000 0.000 C8 C13 #9 C12 #8 C11 64 63 37 37 0 -0.005 0.000 0.000 7.000 0.000 C8 C13 #9 C12 #8 H5 64 63 37 5 0 -180.000 0.000 0.000 7.000 0.000 C9 C8 #4 C7 #3 C14 37 64 78 78 0 179.997 0.000 0.000 6.000 0.000 C9 C8 #4 C13 #9 C12 37 64 63 37 0 0.004 0.000 0.000 7.000 0.000 C9 C10 #6 C11 #7 C12 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C9 C10 #6 C11 #7 H4 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C10 C9 #5 C8 #4 C13 37 37 64 63 0 -0.003 0.000 0.000 7.000 0.000 C10 C11 #7 C12 #8 C13 37 37 37 63 0 0.005 0.000 0.000 7.000 0.000 C10 C11 #7 C12 #8 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C11 C10 #6 C9 #5 H2 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C12 C11 #7 C10 #6 H3 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C12 C13 #9 N5 #2 C14 37 63 39 78 0 179.999 0.000 0.000 4.000 0.000 C12 C13 #9 N5 #2 H1 37 63 39 23 0 -0.002 0.000 0.000 4.000 0.000 C13 N5 #2 C14 #10 C15 63 39 78 64 0 -179.996 0.000 0.000 3.600 0.000 C13 C8 #4 C7 #3 C14 63 64 78 78 0 0.002 0.000 0.000 6.000 0.000 C13 C8 #4 C9 #5 H2 63 64 37 5 0 179.997 0.000 0.000 7.000 0.000 C13 C12 #8 C11 #7 H4 63 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C14 C7 #3 S1 #1 C20 78 78 44 63 0 -0.001 0.000 0.000 2.846 0.000 C14 C15 #11 C16 #12 C17 78 64 37 37 0 -179.997 0.000 0.000 7.000 0.000 C14 C15 #11 C16 #12 H6 78 64 37 5 0 0.003 0.000 0.000 7.000 0.000 C14 C15 #11 C20 #16 C19 78 64 63 37 0 179.994 0.000 0.000 7.000 0.000 C15 C14 #10 N5 #2 H1 64 78 39 23 0 0.005 0.000 0.000 3.600 0.000 C15 C16 #12 C17 #13 C18 64 37 37 37 0 0.003 0.000 0.000 7.000 0.000 C15 C16 #12 C17 #13 H7 64 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C15 C20 #16 C19 #15 C18 64 63 37 37 0 0.005 0.000 0.000 7.000 0.000 C15 C20 #16 C19 #15 H9 64 63 37 5 0 179.999 0.000 0.000 7.000 0.000 C16 C15 #11 C20 #16 C19 37 64 63 37 0 -0.003 0.000 0.000 7.000 0.000 C16 C17 #13 C18 #14 C19 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C16 C17 #13 C18 #14 H8 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C17 C16 #12 C15 #11 C20 37 37 64 63 0 -0.001 0.000 0.000 7.000 0.000 C17 C18 #14 C19 #15 C20 37 37 37 63 0 -0.004 0.000 0.000 7.000 0.000 C17 C18 #14 C19 #15 H9 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C18 C17 #13 C16 #12 H6 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C19 C18 #14 C17 #13 H7 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C20 C15 #11 C16 #12 H6 63 64 37 5 0 179.999 0.000 0.000 7.000 0.000 C20 C19 #15 C18 #14 H8 63 37 37 5 0 179.997 0.000 0.000 7.000 0.000 H2 C9 #5 C10 #6 H3 5 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 H3 C10 #6 C11 #7 H4 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 H4 C11 #7 C12 #8 H5 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 H6 C16 #12 C17 #13 H7 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H7 C17 #13 C18 #14 H8 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 H8 C18 #14 C19 #15 H9 5 37 37 5 0 0.003 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 25.938 23.124 48.386 -25.262 2.813 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N5 #2 S1 #1 3.797 -0.046 0.466 -0.512 0.384 4.198 0.133 C9 #5 S1 #1 3.732 0.080 0.739 -0.659 1.077 4.286 0.134 C9 #5 N5 #2 3.574 0.036 0.370 -0.334 0.561 4.095 0.069 C10 #6 S1 #1 5.100 -0.072 0.014 -0.085 1.054 4.286 0.134 C10 #6 N5 #2 4.131 -0.069 0.062 -0.130 0.648 4.095 0.069 C10 #6 C7 #3 3.815 -0.030 0.221 -0.251 -0.793 4.193 0.068 C11 #7 N5 #2 3.722 -0.029 0.227 -0.257 0.539 4.095 0.069 C11 #7 C7 #3 4.185 -0.068 0.069 -0.137 -0.964 4.193 0.068 C11 #7 C8 #4 2.790 4.028 5.901 -1.873 0.171 4.193 0.068 C12 #8 C7 #3 3.596 0.079 0.448 -0.369 -0.840 4.193 0.068 C12 #8 C9 #5 2.831 3.488 5.195 -1.707 1.945 4.193 0.068 C13 #9 S1 #1 3.976 -0.093 0.344 -0.437 1.022 4.286 0.134 C13 #9 C10 #6 2.773 4.270 6.217 -1.946 2.006 4.193 0.068 C14 #10 C9 #5 3.656 0.037 0.368 -0.331 0.514 4.193 0.068 C14 #10 C10 #6 4.609 -0.053 0.020 -0.073 0.545 4.193 0.068 C14 #10 C11 #7 4.587 -0.054 0.021 -0.075 0.548 4.193 0.068 C14 #10 C12 #8 3.608 0.070 0.430 -0.361 0.521 4.193 0.068 C15 #11 C8 #4 3.581 0.091 0.470 -0.379 0.012 4.193 0.068 C15 #11 C13 #9 3.656 0.037 0.368 -0.331 0.132 4.193 0.068 C16 #12 S1 #1 3.959 -0.087 0.362 -0.449 1.016 4.286 0.134 C16 #12 N5 #2 3.369 0.241 0.731 -0.490 0.594 4.095 0.069 C16 #12 C7 #3 3.720 0.004 0.299 -0.296 -0.812 4.193 0.068 C16 #12 C8 #4 4.848 -0.042 0.010 -0.052 0.132 4.193 0.068 C16 #12 C13 #9 4.644 -0.051 0.018 -0.069 1.609 4.193 0.068 C17 #13 S1 #1 4.520 -0.121 0.067 -0.189 1.188 4.286 0.134 C17 #13 N5 #2 4.739 -0.043 0.010 -0.053 0.566 4.095 0.069 C17 #13 C7 #3 4.748 -0.047 0.013 -0.060 -0.851 4.193 0.068 C17 #13 C14 #10 3.813 -0.029 0.223 -0.252 0.493 4.193 0.068 C18 #14 S1 #1 4.069 -0.118 0.258 -0.375 0.989 4.286 0.134 C18 #14 C7 #3 4.800 -0.044 0.012 -0.056 -0.842 4.193 0.068 C18 #14 C14 #10 4.216 -0.068 0.063 -0.131 0.595 4.193 0.068 C18 #14 C15 #11 2.806 3.807 5.612 -1.805 0.170 4.193 0.068 C19 #15 C7 #3 3.858 -0.041 0.192 -0.233 -0.784 4.193 0.068 C19 #15 C14 #10 3.644 0.045 0.383 -0.338 0.516 4.193 0.068 C19 #15 C16 #12 2.808 3.787 5.586 -1.799 1.961 4.193 0.068 C20 #16 N5 #2 3.674 -0.013 0.267 -0.280 -0.146 4.095 0.069 C20 #16 C8 #4 3.886 -0.046 0.176 -0.223 -0.033 4.193 0.068 C20 #16 C13 #9 4.415 -0.062 0.035 -0.097 -0.451 4.193 0.068 C20 #16 C17 #13 2.793 3.989 5.850 -1.861 -0.526 4.193 0.068 H1 #17 C7 #3 3.184 -0.024 0.072 -0.097 1.705 3.403 0.031 H1 #17 C8 #4 3.231 -0.027 0.060 -0.088 -0.266 3.403 0.031 H1 #17 C12 #8 2.894 0.048 0.228 -0.180 -3.426 3.403 0.031 H1 #17 C15 #11 2.982 0.012 0.160 -0.148 -0.288 3.403 0.031 H1 #17 C16 #12 3.321 -0.031 0.043 -0.073 -3.990 3.403 0.031 H2 #18 S1 #1 3.577 -0.020 0.144 -0.164 -1.497 3.929 0.044 H2 #18 C7 #3 2.967 0.211 0.453 -0.242 1.015 3.793 0.025 H2 #18 C11 #7 3.411 -0.006 0.092 -0.098 -1.619 3.793 0.025 H2 #18 C12 #8 3.917 -0.024 0.016 -0.040 -1.883 3.793 0.025 H2 #18 C13 #9 3.411 -0.006 0.092 -0.098 -1.636 3.793 0.025 H3 #19 C8 #4 3.402 -0.005 0.095 -0.100 -0.141 3.793 0.025 H3 #19 C12 #8 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H3 #19 C13 #9 3.860 -0.024 0.020 -0.044 -1.931 3.793 0.025 H3 #19 H2 #18 2.485 0.051 0.189 -0.137 2.210 2.970 0.022 H4 #20 C8 #4 3.878 -0.024 0.019 -0.043 -0.165 3.793 0.025 H4 #20 C9 #5 3.407 -0.005 0.094 -0.099 -1.621 3.793 0.025 H4 #20 C13 #9 3.386 -0.002 0.101 -0.103 -1.648 3.793 0.025 H4 #20 H3 #19 2.470 0.060 0.203 -0.143 2.224 2.970 0.022 H5 #21 N5 #2 2.848 0.236 0.511 -0.275 -0.701 3.633 0.028 H5 #21 C8 #4 3.431 -0.009 0.086 -0.094 -0.140 3.793 0.025 H5 #21 C9 #5 3.916 -0.024 0.016 -0.040 -1.884 3.793 0.025 H5 #21 C10 #6 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H5 #21 H1 #17 2.846 -0.021 0.017 -0.037 4.644 2.792 0.021 H5 #21 H4 #20 2.486 0.051 0.188 -0.137 2.209 2.970 0.022 H6 #22 N5 #2 3.240 -0.002 0.118 -0.120 -0.824 3.633 0.028 H6 #22 C14 #10 2.909 0.283 0.557 -0.275 -0.644 3.793 0.025 H6 #22 C18 #14 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H6 #22 C19 #15 3.894 -0.024 0.018 -0.041 -1.894 3.793 0.025 H6 #22 C20 #16 3.414 -0.006 0.091 -0.098 0.431 3.793 0.025 H6 #22 H1 #17 2.868 -0.020 0.015 -0.035 4.609 2.792 0.021 H7 #23 C15 #11 3.419 -0.007 0.090 -0.097 -0.140 3.793 0.025 H7 #23 C19 #15 3.404 -0.005 0.095 -0.100 -1.623 3.793 0.025 H7 #23 C20 #16 3.880 -0.024 0.018 -0.042 0.507 3.793 0.025 H7 #23 H6 #22 2.475 0.057 0.198 -0.141 2.220 2.970 0.022 H8 #24 C15 #11 3.894 -0.024 0.018 -0.041 -0.164 3.793 0.025 H8 #24 C16 #12 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H8 #24 C20 #16 3.407 -0.005 0.094 -0.099 0.432 3.793 0.025 H8 #24 H7 #23 2.472 0.059 0.201 -0.142 2.222 2.970 0.022 H9 #25 S1 #1 3.018 0.499 0.990 -0.491 -1.327 3.929 0.044 H9 #25 C15 #11 3.426 -0.008 0.088 -0.095 -0.140 3.793 0.025 H9 #25 C16 #12 3.894 -0.024 0.018 -0.041 -1.894 3.793 0.025 H9 #25 C17 #13 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H9 #25 H8 #24 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(3'-HYDROXY-2',3'-DIMETHYLBUTAN-2'-YL)PYRAZOLO(3,4-D)PYRI 981051422 New Structure Name/Conformational Index: VIGPEG RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 2 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 5 SUBRING 2 has 4 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5A N2 #2 NPYL C1 #3 C5A C2 #4 C=ON N3 #5 NC=O C3 #6 C=N N4 #7 N=C C4 #8 C5B C5 #9 C5B C6 #10 CR C7 #11 CR C8 #12 CR C9 #13 CR C10 #14 CR C11 #15 CR O1 #16 O=CN O2 #17 OR H1 #18 HC H2 #19 HNCO H3 #20 HC H4 #21 HC H5 #22 HC H6 #23 HC H7 #24 HC H8 #25 HC H9 #26 HC H10 #27 HC H11 #28 HC H12 #29 HC H13 #30 HC H14 #31 HC H15 #32 HC H16 #33 HOR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 65 N2 #2 39 C1 #3 63 C2 #4 3 N3 #5 10 C3 #6 3 N4 #7 9 C4 #8 64 C5 #9 64 C6 #10 1 C7 #11 1 C8 #12 1 C9 #13 1 C10 #14 1 C11 #15 1 O1 #16 7 O2 #17 6 H1 #18 5 H2 #19 28 H3 #20 5 H4 #21 5 H5 #22 5 H6 #23 5 H7 #24 5 H8 #25 5 H9 #26 5 H10 #27 5 H11 #28 5 H12 #29 5 H13 #30 5 H14 #31 5 H15 #32 5 H16 #33 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 N3 #5 0.000 C3 #6 0.000 N4 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 O1 #16 0.000 O2 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.707 N2 #2 0.314 C1 #3 -0.302 C2 #4 0.716 N3 #5 -0.490 C3 #6 0.450 N4 #7 -0.575 C4 #8 0.414 C5 #9 -0.086 C6 #10 0.256 C7 #11 0.000 C8 #12 0.000 C9 #13 0.280 C10 #14 0.000 C11 #15 0.000 O1 #16 -0.570 O2 #17 -0.680 H1 #18 0.150 H2 #19 0.370 H3 #20 0.060 H4 #21 0.000 H5 #22 0.000 H6 #23 0.000 H7 #24 0.000 H8 #25 0.000 H9 #26 0.000 H10 #27 0.000 H11 #28 0.000 H12 #29 0.000 H13 #30 0.000 H14 #31 0.000 H15 #32 0.000 H16 #33 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -35.74852 Bond Stretching 4.90743 Angle Bending 8.14081 Out-of-Plane Bending 0.00250 Stretch-Bend 1.11204 Bond Torsion Rotatable Bonds 4.44290 Ring Bonds 1.06753 Total Torsion 5.51043 Nonbonded vdW Repulsion 67.27043 vdW Attraction -38.90720 Net vdW 28.36323 Electrostatic -83.78496 RMS gradient = 2.43E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 65 39 0 1.360 1.339 0.021 0.162 5.513 N1 #1 C4 #8 65 64 0 1.326 1.335 -0.009 0.052 8.258 N2 #2 C1 #3 39 63 0 1.379 1.364 0.015 0.096 6.301 N2 #2 C6 #10 39 1 0 1.487 1.445 0.042 0.701 6.114 C1 #3 C5 #9 63 64 0 1.373 1.377 -0.004 0.008 7.118 C1 #3 H1 #18 63 5 0 1.081 1.080 0.001 0.000 5.531 C2 #4 N3 #5 3 10 0 1.375 1.369 0.006 0.017 5.829 C2 #4 C5 #9 3 64 1 1.427 1.431 -0.004 0.006 5.288 C2 #4 O1 #16 3 7 0 1.225 1.222 0.003 0.007 12.950 N3 #5 C3 #6 10 3 0 1.379 1.369 0.010 0.038 5.829 N3 #5 H2 #19 10 28 0 1.009 1.015 -0.006 0.018 6.663 C3 #6 N4 #7 3 9 0 1.294 1.290 0.004 0.013 10.077 C3 #6 H3 #20 3 5 0 1.102 1.101 0.001 0.000 4.650 N4 #7 C4 #8 9 64 1 1.394 1.396 -0.002 0.002 5.458 C4 #8 C5 #9 64 64 0 1.391 1.418 -0.027 0.243 4.313 C6 #10 C7 #11 1 1 0 1.551 1.508 0.043 0.516 4.258 C6 #10 C8 #12 1 1 0 1.554 1.508 0.046 0.588 4.258 C6 #10 C9 #13 1 1 0 1.586 1.508 0.078 1.616 4.258 C7 #11 H4 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #11 H5 #22 1 5 0 1.097 1.093 0.004 0.006 4.766 C7 #11 H6 #23 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #12 H7 #24 1 5 0 1.095 1.093 0.002 0.002 4.766 C8 #12 H8 #25 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #12 H9 #26 1 5 0 1.097 1.093 0.004 0.006 4.766 C9 #13 C10 #14 1 1 0 1.539 1.508 0.031 0.280 4.258 C9 #13 C11 #15 1 1 0 1.541 1.508 0.033 0.320 4.258 C9 #13 O2 #17 1 6 0 1.442 1.418 0.024 0.193 5.047 C10 #14 H10 #27 1 5 0 1.095 1.093 0.002 0.001 4.766 C10 #14 H11 #28 1 5 0 1.097 1.093 0.004 0.005 4.766 C10 #14 H12 #29 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #15 H13 #30 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #15 H14 #31 1 5 0 1.094 1.093 0.001 0.001 4.766 C11 #15 H15 #32 1 5 0 1.097 1.093 0.004 0.005 4.766 O2 #17 H16 #33 6 21 0 0.973 0.972 0.001 0.000 7.794 TOTAL BOND STRAIN ENERGY = 4.9074 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 C4 39 65 64 0 103.310 101.550 1.760 0.117 1.738 N1 N2 #2 C1 65 39 63 0 112.426 112.087 0.339 0.003 1.284 N1 N2 #2 C6 65 39 1 0 120.380 118.049 2.331 0.130 1.111 C1 N2 #2 C6 63 39 1 0 127.194 123.380 3.814 0.265 0.854 N2 C1 #3 C5 39 63 64 0 105.829 107.255 -1.426 0.037 0.813 N2 C1 #3 H1 39 63 5 0 122.321 121.127 1.194 0.019 0.617 C5 C1 #3 H1 64 63 5 0 131.837 131.721 0.116 0.000 0.577 N3 C2 #4 C5 10 3 64 1 111.702 113.233 -1.531 0.057 1.098 N3 C2 #4 O1 10 3 7 0 122.976 127.152 -4.176 0.357 0.907 C5 C2 #4 O1 64 3 7 1 125.321 124.133 1.188 0.033 1.071 C2 N3 #5 C3 3 10 3 0 123.246 120.274 2.972 0.134 0.709 C2 N3 #5 H2 3 10 28 0 115.939 120.277 -4.338 0.244 0.575 C3 N3 #5 H2 3 10 28 0 120.814 120.277 0.537 0.004 0.575 N3 C3 #6 N4 10 3 9 0 126.866 120.697 6.169 0.882 1.105 N3 C3 #6 H3 10 3 5 0 112.844 111.761 1.083 0.022 0.874 N4 C3 #6 H3 9 3 5 0 120.290 119.491 0.799 0.009 0.623 C3 N4 #7 C4 3 9 64 1 112.933 106.461 6.472 1.142 1.302 N1 C4 #8 N4 65 64 9 1 123.001 119.529 3.472 0.283 1.098 N1 C4 #8 C5 65 64 64 0 113.561 113.570 -0.009 0.000 0.916 N4 C4 #8 C5 9 64 64 1 123.438 120.924 2.514 0.131 0.959 C1 C5 #9 C2 63 64 3 1 133.312 124.890 8.422 1.212 0.828 C1 C5 #9 C4 63 64 64 0 104.874 108.239 -3.365 0.220 0.866 C2 C5 #9 C4 3 64 64 1 121.813 128.286 -6.473 0.743 0.774 N2 C6 #10 C7 39 1 1 0 107.953 109.170 -1.217 0.030 0.927 N2 C6 #10 C8 39 1 1 0 110.058 109.170 0.888 0.016 0.927 N2 C6 #10 C9 39 1 1 0 110.219 109.170 1.049 0.022 0.927 C7 C6 #10 C8 1 1 1 0 105.934 109.608 -3.674 0.258 0.851 C7 C6 #10 C9 1 1 1 0 111.472 109.608 1.864 0.064 0.851 C8 C6 #10 C9 1 1 1 0 111.078 109.608 1.470 0.040 0.851 C6 C7 #11 H4 1 1 5 0 112.525 110.549 1.976 0.054 0.636 C6 C7 #11 H5 1 1 5 0 110.858 110.549 0.309 0.001 0.636 C6 C7 #11 H6 1 1 5 0 111.674 110.549 1.125 0.017 0.636 H4 C7 #11 H5 5 1 5 0 106.902 108.836 -1.934 0.043 0.516 H4 C7 #11 H6 5 1 5 0 107.389 108.836 -1.447 0.024 0.516 H5 C7 #11 H6 5 1 5 0 107.208 108.836 -1.628 0.030 0.516 C6 C8 #12 H7 1 1 5 0 111.716 110.549 1.167 0.019 0.636 C6 C8 #12 H8 1 1 5 0 112.153 110.549 1.604 0.035 0.636 C6 C8 #12 H9 1 1 5 0 111.183 110.549 0.634 0.006 0.636 H7 C8 #12 H8 5 1 5 0 107.671 108.836 -1.165 0.015 0.516 H7 C8 #12 H9 5 1 5 0 106.493 108.836 -2.343 0.063 0.516 H8 C8 #12 H9 5 1 5 0 107.335 108.836 -1.501 0.026 0.516 C6 C9 #13 C10 1 1 1 0 112.969 109.608 3.361 0.206 0.851 C6 C9 #13 C11 1 1 1 0 113.238 109.608 3.630 0.240 0.851 C6 C9 #13 O2 1 1 6 0 110.408 108.133 2.275 0.111 0.992 C10 C9 #13 C11 1 1 1 0 107.618 109.608 -1.990 0.075 0.851 C10 C9 #13 O2 1 1 6 0 105.829 108.133 -2.304 0.117 0.992 C11 C9 #13 O2 1 1 6 0 106.300 108.133 -1.833 0.074 0.992 C9 C10 #14 H10 1 1 5 0 111.788 110.549 1.239 0.021 0.636 C9 C10 #14 H11 1 1 5 0 110.506 110.549 -0.043 0.000 0.636 C9 C10 #14 H12 1 1 5 0 112.230 110.549 1.681 0.039 0.636 H10 C10 #14 H11 5 1 5 0 105.326 108.836 -3.510 0.143 0.516 H10 C10 #14 H12 5 1 5 0 108.810 108.836 -0.026 0.000 0.516 H11 C10 #14 H12 5 1 5 0 107.875 108.836 -0.961 0.011 0.516 C9 C11 #15 H13 1 1 5 0 112.272 110.549 1.723 0.041 0.636 C9 C11 #15 H14 1 1 5 0 111.640 110.549 1.091 0.016 0.636 C9 C11 #15 H15 1 1 5 0 110.507 110.549 -0.042 0.000 0.636 H13 C11 #15 H14 5 1 5 0 108.715 108.836 -0.121 0.000 0.516 H13 C11 #15 H15 5 1 5 0 107.679 108.836 -1.157 0.015 0.516 H14 C11 #15 H15 5 1 5 0 105.740 108.836 -3.096 0.111 0.516 C9 O2 #17 H16 1 6 21 0 109.083 106.503 2.580 0.114 0.793 TOTAL ANGLE STRAIN ENERGY = 8.1408 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 C4 39 65 64 0 103.310 1.760 0.021 0.048 0.528 C4 N1 #1 N2 64 65 39 0 103.310 1.760 -0.009 -0.026 0.644 N1 N2 #2 C1 65 39 63 0 112.426 0.339 0.021 0.009 0.506 C1 N2 #2 N1 63 39 65 0 112.426 0.339 0.015 0.009 0.741 N1 N2 #2 C6 65 39 1 0 120.380 2.331 0.021 0.036 0.300 C6 N2 #2 N1 1 39 65 0 120.380 2.331 0.042 0.073 0.300 C1 N2 #2 C6 63 39 1 0 127.194 3.814 0.015 0.071 0.500 C6 N2 #2 C1 1 39 63 0 127.194 3.814 0.042 0.125 0.313 N2 C1 #3 C5 39 63 64 0 105.829 -1.426 0.015 -0.022 0.422 C5 C1 #3 N2 64 63 39 0 105.829 -1.426 -0.004 0.006 0.409 N2 C1 #3 H1 39 63 5 0 122.321 1.194 0.015 0.029 0.654 H1 C1 #3 N2 5 63 39 0 122.321 1.194 0.001 0.000 0.009 C5 C1 #3 H1 64 63 5 0 131.837 0.116 -0.004 0.000 0.370 H1 C1 #3 C5 5 63 64 0 131.837 0.116 0.001 0.000 0.055 N3 C2 #4 C5 10 3 64 2 111.702 -1.531 0.006 -0.007 0.300 C5 C2 #4 N3 64 3 10 2 111.702 -1.531 -0.004 0.005 0.300 N3 C2 #4 O1 10 3 7 0 122.976 -4.176 0.006 -0.024 0.353 O1 C2 #4 N3 7 3 10 0 122.976 -4.176 0.003 -0.023 0.771 C5 C2 #4 O1 64 3 7 2 125.321 1.188 -0.004 -0.004 0.300 O1 C2 #4 C5 7 3 64 2 125.321 1.188 0.003 0.002 0.300 C2 N3 #5 C3 3 10 3 0 123.246 2.972 0.006 -0.011 -0.219 C3 N3 #5 C2 3 10 3 0 123.246 2.972 0.010 -0.016 -0.219 C2 N3 #5 H2 3 10 28 0 115.939 -4.338 0.006 -0.010 0.137 H2 N3 #5 C2 28 10 3 0 115.939 -4.338 -0.006 0.004 0.066 C3 N3 #5 H2 3 10 28 0 120.814 0.537 0.010 0.002 0.137 H2 N3 #5 C3 28 10 3 0 120.814 0.537 -0.006 -0.001 0.066 N3 C3 #6 N4 10 3 9 0 126.866 6.169 0.010 0.045 0.300 N4 C3 #6 N3 9 3 10 0 126.866 6.169 0.004 0.019 0.300 N3 C3 #6 H3 10 3 5 0 112.844 1.083 0.010 0.016 0.619 H3 C3 #6 N3 5 3 10 0 112.844 1.083 0.001 0.001 0.169 N4 C3 #6 H3 9 3 5 0 120.290 0.799 0.004 0.006 0.669 H3 C3 #6 N4 5 3 9 0 120.290 0.799 0.001 0.000 0.037 C3 N4 #7 C4 3 9 64 2 112.933 6.472 0.004 0.020 0.300 C4 N4 #7 C3 64 9 3 2 112.933 6.472 -0.002 -0.011 0.300 N1 C4 #8 N4 65 64 9 1 123.001 3.472 -0.009 -0.024 0.300 N4 C4 #8 N1 9 64 65 1 123.001 3.472 -0.002 -0.006 0.300 N1 C4 #8 C5 65 64 64 0 113.561 -0.009 -0.009 0.000 0.403 C5 C4 #8 N1 64 64 65 0 113.561 -0.009 -0.027 0.000 0.079 N4 C4 #8 C5 9 64 64 1 123.438 2.514 -0.002 -0.004 0.300 C5 C4 #8 N4 64 64 9 1 123.438 2.514 -0.027 -0.052 0.300 C1 C5 #9 C2 63 64 3 1 133.312 8.422 -0.004 -0.025 0.300 C2 C5 #9 C1 3 64 63 1 133.312 8.422 -0.004 -0.026 0.300 C1 C5 #9 C4 63 64 64 0 104.874 -3.365 -0.004 0.007 0.206 C4 C5 #9 C1 64 64 63 0 104.874 -3.365 -0.027 0.007 0.030 C2 C5 #9 C4 3 64 64 1 121.813 -6.473 -0.004 0.020 0.300 C4 C5 #9 C2 64 64 3 1 121.813 -6.473 -0.027 0.133 0.300 N2 C6 #10 C7 39 1 1 0 107.953 -1.217 0.042 -0.076 0.595 C7 C6 #10 N2 1 1 39 0 107.953 -1.217 0.043 -0.019 0.144 N2 C6 #10 C8 39 1 1 0 110.058 0.888 0.042 0.055 0.595 C8 C6 #10 N2 1 1 39 0 110.058 0.888 0.046 0.015 0.144 N2 C6 #10 C9 39 1 1 0 110.219 1.049 0.042 0.065 0.595 C9 C6 #10 N2 1 1 39 0 110.219 1.049 0.078 0.030 0.144 C7 C6 #10 C8 1 1 1 0 105.934 -3.674 0.043 -0.081 0.206 C8 C6 #10 C7 1 1 1 0 105.934 -3.674 0.046 -0.087 0.206 C7 C6 #10 C9 1 1 1 0 111.472 1.864 0.043 0.041 0.206 C9 C6 #10 C7 1 1 1 0 111.472 1.864 0.078 0.076 0.206 C8 C6 #10 C9 1 1 1 0 111.078 1.470 0.046 0.035 0.206 C9 C6 #10 C8 1 1 1 0 111.078 1.470 0.078 0.060 0.206 C6 C7 #11 H4 1 1 5 0 112.525 1.976 0.043 0.048 0.227 H4 C7 #11 C6 5 1 1 0 112.525 1.976 0.002 0.001 0.070 C6 C7 #11 H5 1 1 5 0 110.858 0.309 0.043 0.008 0.227 H5 C7 #11 C6 5 1 1 0 110.858 0.309 0.004 0.000 0.070 C6 C7 #11 H6 1 1 5 0 111.674 1.125 0.043 0.027 0.227 H6 C7 #11 C6 5 1 1 0 111.674 1.125 0.002 0.000 0.070 H4 C7 #11 H5 5 1 5 0 106.902 -1.934 0.002 -0.001 0.115 H5 C7 #11 H4 5 1 5 0 106.902 -1.934 0.004 -0.002 0.115 H4 C7 #11 H6 5 1 5 0 107.389 -1.447 0.002 -0.001 0.115 H6 C7 #11 H4 5 1 5 0 107.389 -1.447 0.002 -0.001 0.115 H5 C7 #11 H6 5 1 5 0 107.208 -1.628 0.004 -0.002 0.115 H6 C7 #11 H5 5 1 5 0 107.208 -1.628 0.002 -0.001 0.115 C6 C8 #12 H7 1 1 5 0 111.716 1.167 0.046 0.030 0.227 H7 C8 #12 C6 5 1 1 0 111.716 1.167 0.002 0.000 0.070 C6 C8 #12 H8 1 1 5 0 112.153 1.604 0.046 0.042 0.227 H8 C8 #12 C6 5 1 1 0 112.153 1.604 0.002 0.001 0.070 C6 C8 #12 H9 1 1 5 0 111.183 0.634 0.046 0.017 0.227 H9 C8 #12 C6 5 1 1 0 111.183 0.634 0.004 0.000 0.070 H7 C8 #12 H8 5 1 5 0 107.671 -1.165 0.002 -0.001 0.115 H8 C8 #12 H7 5 1 5 0 107.671 -1.165 0.002 -0.001 0.115 H7 C8 #12 H9 5 1 5 0 106.493 -2.343 0.002 -0.002 0.115 H9 C8 #12 H7 5 1 5 0 106.493 -2.343 0.004 -0.003 0.115 H8 C8 #12 H9 5 1 5 0 107.335 -1.501 0.002 -0.001 0.115 H9 C8 #12 H8 5 1 5 0 107.335 -1.501 0.004 -0.002 0.115 C6 C9 #13 C10 1 1 1 0 112.969 3.361 0.078 0.136 0.206 C10 C9 #13 C6 1 1 1 0 112.969 3.361 0.031 0.054 0.206 C6 C9 #13 C11 1 1 1 0 113.238 3.630 0.078 0.147 0.206 C11 C9 #13 C6 1 1 1 0 113.238 3.630 0.033 0.063 0.206 C6 C9 #13 O2 1 1 6 0 110.408 2.275 0.078 0.078 0.173 O2 C9 #13 C6 6 1 1 0 110.408 2.275 0.024 0.056 0.417 C10 C9 #13 C11 1 1 1 0 107.618 -1.990 0.031 -0.032 0.206 C11 C9 #13 C10 1 1 1 0 107.618 -1.990 0.033 -0.034 0.206 C10 C9 #13 O2 1 1 6 0 105.829 -2.304 0.031 -0.031 0.173 O2 C9 #13 C10 6 1 1 0 105.829 -2.304 0.024 -0.057 0.417 C11 C9 #13 O2 1 1 6 0 106.300 -1.833 0.033 -0.027 0.173 O2 C9 #13 C11 6 1 1 0 106.300 -1.833 0.024 -0.045 0.417 C9 C10 #14 H10 1 1 5 0 111.788 1.239 0.031 0.022 0.227 H10 C10 #14 C9 5 1 1 0 111.788 1.239 0.002 0.000 0.070 C9 C10 #14 H11 1 1 5 0 110.506 -0.043 0.031 -0.001 0.227 H11 C10 #14 C9 5 1 1 0 110.506 -0.043 0.004 0.000 0.070 C9 C10 #14 H12 1 1 5 0 112.230 1.681 0.031 0.030 0.227 H12 C10 #14 C9 5 1 1 0 112.230 1.681 0.001 0.000 0.070 H10 C10 #14 H11 5 1 5 0 105.326 -3.510 0.002 -0.002 0.115 H11 C10 #14 H10 5 1 5 0 105.326 -3.510 0.004 -0.004 0.115 H10 C10 #14 H12 5 1 5 0 108.810 -0.026 0.002 0.000 0.115 H12 C10 #14 H10 5 1 5 0 108.810 -0.026 0.001 0.000 0.115 H11 C10 #14 H12 5 1 5 0 107.875 -0.961 0.004 -0.001 0.115 H12 C10 #14 H11 5 1 5 0 107.875 -0.961 0.001 0.000 0.115 C9 C11 #15 H13 1 1 5 0 112.272 1.723 0.033 0.033 0.227 H13 C11 #15 C9 5 1 1 0 112.272 1.723 0.001 0.000 0.070 C9 C11 #15 H14 1 1 5 0 111.640 1.091 0.033 0.021 0.227 H14 C11 #15 C9 5 1 1 0 111.640 1.091 0.001 0.000 0.070 C9 C11 #15 H15 1 1 5 0 110.507 -0.042 0.033 -0.001 0.227 H15 C11 #15 C9 5 1 1 0 110.507 -0.042 0.004 0.000 0.070 H13 C11 #15 H14 5 1 5 0 108.715 -0.121 0.001 0.000 0.115 H14 C11 #15 H13 5 1 5 0 108.715 -0.121 0.001 0.000 0.115 H13 C11 #15 H15 5 1 5 0 107.679 -1.157 0.001 0.000 0.115 H15 C11 #15 H13 5 1 5 0 107.679 -1.157 0.004 -0.001 0.115 H14 C11 #15 H15 5 1 5 0 105.740 -3.096 0.001 -0.001 0.115 H15 C11 #15 H14 5 1 5 0 105.740 -3.096 0.004 -0.004 0.115 C9 O2 #17 H16 1 6 21 0 109.083 2.580 0.024 0.039 0.256 H16 O2 #17 C9 21 6 1 0 109.083 2.580 0.001 0.001 0.143 TOTAL STRETCH-BEND STRAIN ENERGY = 1.1120 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 N2 C1 C6 #10 65 39 63 1 0.000 0.000 0.020 N1 N2 C6 C1 #3 65 39 1 63 -0.061 0.000 0.020 C1 N2 C6 N1 #1 63 39 1 65 0.066 0.000 0.020 N2 C1 C5 H1 #18 39 63 64 5 1.001 0.000 0.019 N2 C1 H1 C5 #9 39 63 5 64 -1.140 0.001 0.019 C5 C1 H1 N2 #2 64 63 5 39 1.293 0.001 0.019 N3 C2 C5 O1 #16 10 3 64 7 0.265 0.000 0.116 N3 C2 O1 C5 #9 10 3 7 64 -0.293 0.000 0.116 C5 C2 O1 N3 #5 64 3 7 10 0.302 0.000 0.116 C2 N3 C3 H2 #19 3 10 3 28 -0.359 0.000 -0.030 C2 N3 H2 C3 #6 3 10 28 3 0.334 0.000 -0.030 C3 N3 H2 C2 #4 3 10 28 3 -0.350 0.000 -0.030 N3 C3 N4 H3 #20 10 3 9 5 0.000 0.000 0.130 N3 C3 H3 N4 #7 10 3 5 9 0.000 0.000 0.130 N4 C3 H3 N3 #5 9 3 5 10 0.000 0.000 0.130 N1 C4 N4 C5 #9 65 64 9 64 0.158 0.000 0.040 N1 C4 C5 N4 #7 65 64 64 9 -0.145 0.000 0.040 N4 C4 C5 N1 #1 9 64 64 65 0.159 0.000 0.040 C1 C5 C2 C4 #8 63 64 3 64 -0.432 0.000 0.040 C1 C5 C4 C2 #4 63 64 64 3 0.325 0.000 0.040 C2 C5 C4 C1 #3 3 64 64 63 -0.370 0.000 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0025 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C1 #3 C5 65 39 63 64 0 0.208 0.000 0.000 4.000 0.000 N1 N2 #2 C1 #3 H1 65 39 63 5 0 -178.607 0.002 0.000 4.000 0.000 N1 N2 #2 C6 #10 C7 65 39 1 1 0 -128.343 0.000 0.000 0.000 0.000 N1 N2 #2 C6 #10 C8 65 39 1 1 0 -13.160 0.000 0.000 0.000 0.000 N1 N2 #2 C6 #10 C9 65 39 1 1 0 109.693 0.000 0.000 0.000 0.000 N1 C4 #8 N4 #7 C3 65 64 9 3 1 -179.510 0.000 0.000 1.800 0.000 N1 C4 #8 C5 #9 C1 65 64 64 63 0 0.122 0.000 0.000 7.000 0.000 N1 C4 #8 C5 #9 C2 65 64 64 3 0 179.739 0.000 0.000 7.000 0.000 N2 N1 #1 C4 #8 N4 39 65 64 9 0 179.830 0.000 0.000 7.000 0.000 N2 N1 #1 C4 #8 C5 39 65 64 64 0 0.002 0.000 0.000 7.000 0.000 N2 C1 #3 C5 #9 C2 39 63 64 3 0 -179.742 0.000 0.000 7.000 0.000 N2 C1 #3 C5 #9 C4 39 63 64 64 0 -0.189 0.000 0.000 7.000 0.000 N2 C6 #10 C7 #11 H4 39 1 1 5 0 -64.611 0.004 0.000 0.000 0.278 N2 C6 #10 C7 #11 H5 39 1 1 5 0 55.049 0.005 0.000 0.000 0.278 N2 C6 #10 C7 #11 H6 39 1 1 5 0 174.527 0.006 0.000 0.000 0.278 N2 C6 #10 C8 #12 H7 39 1 1 5 0 -173.188 0.009 0.000 0.000 0.278 N2 C6 #10 C8 #12 H8 39 1 1 5 0 65.818 0.006 0.000 0.000 0.278 N2 C6 #10 C8 #12 H9 39 1 1 5 0 -54.367 0.006 0.000 0.000 0.278 N2 C6 #10 C9 #13 C10 39 1 1 1 0 -49.685 0.021 0.000 0.000 0.300 N2 C6 #10 C9 #13 C11 39 1 1 1 0 -172.350 0.012 0.000 0.000 0.300 N2 C6 #10 C9 #13 O2 39 1 1 6 0 68.595 0.015 0.000 0.000 0.300 C1 N2 #2 N1 #1 C4 63 39 65 64 0 -0.130 0.000 0.000 4.000 0.000 C1 N2 #2 C6 #10 C7 63 39 1 1 0 51.733 -0.052 0.000 -0.080 -0.056 C1 N2 #2 C6 #10 C8 63 39 1 1 0 166.916 -0.010 0.000 -0.080 -0.056 C1 N2 #2 C6 #10 C9 63 39 1 1 0 -70.231 -0.075 0.000 -0.080 -0.056 C1 C5 #9 C2 #4 N3 63 64 3 10 1 179.226 0.000 0.000 2.500 0.000 C1 C5 #9 C2 #4 O1 63 64 3 7 1 -1.099 0.001 0.000 2.500 0.000 C1 C5 #9 C4 #8 N4 63 64 64 9 0 -179.705 0.000 0.000 7.000 0.000 C2 N3 #5 C3 #6 N4 3 10 3 9 0 -0.221 0.000 0.000 6.000 0.000 C2 N3 #5 C3 #6 H3 3 10 3 5 0 179.734 0.000 -0.751 5.348 0.209 C2 C5 #9 C1 #3 H1 3 64 63 5 0 -1.086 0.003 0.000 7.000 0.000 C2 C5 #9 C4 #8 N4 3 64 64 9 0 -0.088 0.000 0.000 7.000 0.000 N3 C2 #4 C5 #9 C4 10 3 64 64 1 -0.266 0.000 0.000 2.500 0.000 N3 C3 #6 N4 #7 C4 10 3 9 64 0 -0.158 0.000 0.000 16.000 0.000 C3 N3 #5 C2 #4 C5 3 10 3 64 2 0.414 0.000 0.000 6.000 0.000 C3 N3 #5 C2 #4 O1 3 10 3 7 0 -179.270 0.000 0.776 -0.585 -0.145 C3 N4 #7 C4 #8 C5 3 9 64 64 1 0.301 0.000 0.000 1.800 0.000 N4 C3 #6 N3 #5 H2 9 3 10 28 0 -179.803 0.000 0.000 6.000 0.000 C4 N1 #1 N2 #2 C6 64 65 39 1 0 179.935 0.000 0.000 4.000 0.000 C4 N4 #7 C3 #6 H3 64 9 3 5 0 179.890 0.000 0.000 16.000 0.000 C4 C5 #9 C1 #3 H1 64 64 63 5 0 178.467 0.005 0.000 7.000 0.000 C4 C5 #9 C2 #4 O1 64 64 3 7 1 179.409 0.000 0.000 2.500 0.000 C5 C1 #3 N2 #2 C6 64 63 39 1 0 -179.863 0.000 0.000 4.000 0.000 C5 C2 #4 N3 #5 H2 64 3 10 28 2 -179.985 0.000 0.000 6.000 0.000 C6 N2 #2 C1 #3 H1 1 39 63 5 0 1.322 0.002 0.000 4.000 0.000 C6 C9 #13 C10 #14 H10 1 1 1 5 0 63.317 -0.038 0.639 -0.630 0.264 C6 C9 #13 C10 #14 H11 1 1 1 5 0 -179.720 0.000 0.639 -0.630 0.264 C6 C9 #13 C10 #14 H12 1 1 1 5 0 -59.264 0.017 0.639 -0.630 0.264 C6 C9 #13 C11 #15 H13 1 1 1 5 0 66.789 -0.078 0.639 -0.630 0.264 C6 C9 #13 C11 #15 H14 1 1 1 5 0 -55.590 0.075 0.639 -0.630 0.264 C6 C9 #13 C11 #15 H15 1 1 1 5 0 -172.976 0.002 0.639 -0.630 0.264 C6 C9 #13 O2 #17 H16 1 1 6 21 0 83.086 0.343 0.000 0.270 0.237 C7 C6 #10 C8 #12 H7 1 1 1 5 0 -56.734 0.056 0.639 -0.630 0.264 C7 C6 #10 C8 #12 H8 1 1 1 5 0 -177.727 0.000 0.639 -0.630 0.264 C7 C6 #10 C8 #12 H9 1 1 1 5 0 62.087 -0.022 0.639 -0.630 0.264 C7 C6 #10 C9 #13 C10 1 1 1 1 0 -169.543 0.048 0.103 0.681 0.332 C7 C6 #10 C9 #13 C11 1 1 1 1 0 67.792 0.668 0.103 0.681 0.332 C7 C6 #10 C9 #13 O2 1 1 1 6 0 -51.263 0.534 -0.688 1.757 0.477 C8 C6 #10 C7 #11 H4 1 1 1 5 0 177.521 0.000 0.639 -0.630 0.264 C8 C6 #10 C7 #11 H5 1 1 1 5 0 -62.820 -0.032 0.639 -0.630 0.264 C8 C6 #10 C7 #11 H6 1 1 1 5 0 56.659 0.057 0.639 -0.630 0.264 C8 C6 #10 C9 #13 C10 1 1 1 1 0 72.569 0.721 0.103 0.681 0.332 C8 C6 #10 C9 #13 C11 1 1 1 1 0 -50.097 0.507 0.103 0.681 0.332 C8 C6 #10 C9 #13 O2 1 1 1 6 0 -169.152 0.094 -0.688 1.757 0.477 C9 C6 #10 C7 #11 H4 1 1 1 5 0 56.577 0.059 0.639 -0.630 0.264 C9 C6 #10 C7 #11 H5 1 1 1 5 0 176.237 0.001 0.639 -0.630 0.264 C9 C6 #10 C7 #11 H6 1 1 1 5 0 -64.285 -0.050 0.639 -0.630 0.264 C9 C6 #10 C8 #12 H7 1 1 1 5 0 64.465 -0.052 0.639 -0.630 0.264 C9 C6 #10 C8 #12 H8 1 1 1 5 0 -56.528 0.060 0.639 -0.630 0.264 C9 C6 #10 C8 #12 H9 1 1 1 5 0 -176.714 0.000 0.639 -0.630 0.264 C10 C9 #13 C11 #15 H13 1 1 1 5 0 -58.798 0.024 0.639 -0.630 0.264 C10 C9 #13 C11 #15 H14 1 1 1 5 0 178.823 0.000 0.639 -0.630 0.264 C10 C9 #13 C11 #15 H15 1 1 1 5 0 61.438 -0.013 0.639 -0.630 0.264 C10 C9 #13 O2 #17 H16 1 1 6 21 0 -154.349 0.142 0.000 0.270 0.237 C11 C9 #13 C10 #14 H10 1 1 1 5 0 -170.936 0.003 0.639 -0.630 0.264 C11 C9 #13 C10 #14 H11 1 1 1 5 0 -53.974 0.102 0.639 -0.630 0.264 C11 C9 #13 C10 #14 H12 1 1 1 5 0 66.483 -0.075 0.639 -0.630 0.264 C11 C9 #13 O2 #17 H16 1 1 6 21 0 -40.102 0.171 0.000 0.270 0.237 O1 C2 #4 N3 #5 H2 7 3 10 28 0 0.330 0.981 1.435 4.975 -0.454 O2 C9 #13 C10 #14 H10 6 1 1 5 0 -57.600 0.263 -0.654 1.072 0.279 O2 C9 #13 C10 #14 H11 6 1 1 5 0 59.362 0.300 -0.654 1.072 0.279 O2 C9 #13 C10 #14 H12 6 1 1 5 0 179.819 0.000 -0.654 1.072 0.279 O2 C9 #13 C11 #15 H13 6 1 1 5 0 -171.817 0.031 -0.654 1.072 0.279 O2 C9 #13 C11 #15 H14 6 1 1 5 0 65.805 0.437 -0.654 1.072 0.279 O2 C9 #13 C11 #15 H15 6 1 1 5 0 -51.581 0.141 -0.654 1.072 0.279 H2 N3 #5 C3 #6 H3 28 10 3 5 0 0.152 0.071 -0.388 5.972 0.459 TOTAL TORSION STRAIN ENERGY = 5.5104 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -50.979 28.363 67.270 -38.907 -83.785 4.443 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #4 N1 #1 3.611 -0.039 0.207 -0.245 -34.428 3.938 0.070 C2 #4 N2 #2 3.610 -0.026 0.239 -0.266 15.298 3.984 0.070 N3 #5 N1 #1 3.991 -0.070 0.052 -0.122 28.460 3.890 0.072 N3 #5 N2 #2 4.417 -0.052 0.016 -0.068 -11.439 3.938 0.072 N3 #5 C1 #3 3.669 -0.024 0.236 -0.260 9.896 4.055 0.068 C3 #6 N1 #1 3.489 0.007 0.313 -0.307 -22.384 3.938 0.070 C3 #6 N2 #2 4.315 -0.058 0.025 -0.083 10.750 3.984 0.070 C3 #6 C1 #3 3.994 -0.066 0.092 -0.158 -11.146 4.095 0.067 N4 #7 N2 #2 3.458 0.002 0.309 -0.308 -12.817 3.892 0.071 N4 #7 C1 #3 3.537 0.016 0.320 -0.303 12.043 4.015 0.066 N4 #7 C2 #4 2.911 1.112 2.016 -0.904 -34.624 3.892 0.069 C4 #8 N3 #5 2.670 4.450 6.451 -2.001 -18.563 4.055 0.068 C5 #9 C3 #6 2.665 4.908 7.037 -2.129 -3.551 4.095 0.067 C6 #10 C4 #8 3.530 0.052 0.391 -0.339 7.359 4.075 0.067 C6 #10 C5 #9 3.648 -0.010 0.264 -0.274 -1.480 4.075 0.067 C7 #11 N1 #1 3.568 -0.033 0.222 -0.255 0.000 3.914 0.070 C7 #11 C1 #3 3.034 1.139 2.037 -0.898 0.000 4.075 0.067 C7 #11 C4 #8 4.425 -0.055 0.023 -0.077 0.000 4.075 0.067 C7 #11 C5 #9 4.249 -0.062 0.039 -0.101 0.000 4.075 0.067 C8 #12 N1 #1 2.739 2.482 3.883 -1.401 0.000 3.914 0.070 C8 #12 C1 #3 3.821 -0.053 0.150 -0.203 0.000 4.075 0.067 C8 #12 C4 #8 4.039 -0.066 0.075 -0.141 0.000 4.075 0.067 C8 #12 C5 #9 4.611 -0.046 0.013 -0.059 0.000 4.075 0.067 C9 #13 N1 #1 3.490 -0.004 0.291 -0.295 -13.923 3.914 0.070 C9 #13 C1 #3 3.247 0.423 1.004 -0.581 -6.379 4.075 0.067 C9 #13 C4 #8 4.420 -0.055 0.023 -0.078 8.607 4.075 0.067 C9 #13 C5 #9 4.379 -0.057 0.026 -0.083 -1.805 4.075 0.067 C10 #14 N1 #1 3.453 0.014 0.330 -0.316 0.000 3.914 0.070 C10 #14 N2 #2 2.948 1.203 2.149 -0.946 0.000 3.961 0.070 C10 #14 C1 #3 3.656 -0.013 0.257 -0.270 0.000 4.075 0.067 C10 #14 C4 #8 4.266 -0.062 0.037 -0.099 0.000 4.075 0.067 C10 #14 C5 #9 4.430 -0.054 0.023 -0.077 0.000 4.075 0.067 C10 #14 C7 #11 3.963 -0.068 0.063 -0.130 0.000 3.938 0.068 C10 #14 C8 #12 3.228 0.256 0.749 -0.493 0.000 3.938 0.068 C11 #15 N2 #2 3.899 -0.070 0.085 -0.155 0.000 3.961 0.070 C11 #15 C7 #11 3.190 0.323 0.855 -0.533 0.000 3.938 0.068 C11 #15 C8 #12 3.009 0.819 1.594 -0.775 0.000 3.938 0.068 O1 #16 N2 #2 4.347 -0.043 0.011 -0.054 -13.517 3.776 0.068 O1 #16 C1 #3 3.077 0.486 1.068 -0.582 13.692 3.916 0.061 O1 #16 C3 #6 3.547 -0.053 0.144 -0.197 -17.759 3.776 0.066 O1 #16 N4 #7 4.135 -0.049 0.014 -0.064 26.004 3.655 0.072 O1 #16 C4 #8 3.603 -0.037 0.173 -0.209 -16.079 3.916 0.061 O2 #17 N1 #1 4.229 -0.049 0.014 -0.064 37.300 3.742 0.071 O2 #17 N2 #2 3.028 0.440 1.046 -0.606 -17.275 3.799 0.070 O2 #17 C1 #3 3.130 0.411 0.965 -0.554 21.414 3.936 0.063 O2 #17 C5 #9 4.370 -0.047 0.016 -0.063 4.394 3.936 0.063 O2 #17 C7 #11 2.920 0.678 1.391 -0.713 0.000 3.771 0.068 O2 #17 C8 #12 3.845 -0.067 0.053 -0.119 0.000 3.771 0.068 H1 #18 N1 #1 3.292 -0.019 0.080 -0.100 -7.901 3.563 0.030 H1 #18 C2 #4 3.082 0.046 0.206 -0.160 8.541 3.633 0.027 H1 #18 C4 #8 3.260 0.026 0.158 -0.132 4.670 3.793 0.025 H1 #18 C6 #10 2.868 0.178 0.423 -0.245 3.272 3.599 0.028 H1 #18 C7 #11 2.946 0.109 0.315 -0.206 0.000 3.599 0.028 H1 #18 C9 #13 3.269 -0.012 0.093 -0.105 4.202 3.599 0.028 H1 #18 O1 #16 3.174 -0.035 0.055 -0.090 -8.806 3.280 0.036 H1 #18 O2 #17 2.705 0.154 0.424 -0.270 -12.294 3.325 0.035 H2 #19 C4 #8 3.679 -0.026 0.011 -0.038 13.635 3.403 0.031 H2 #19 C5 #9 3.238 -0.028 0.059 -0.087 -2.410 3.403 0.031 H2 #19 O1 #16 2.486 -0.019 0.015 -0.034 -20.709 2.443 0.019 H3 #20 C2 #4 3.354 -0.018 0.075 -0.092 3.143 3.633 0.027 H3 #20 C4 #8 3.275 0.022 0.150 -0.128 1.860 3.793 0.025 H3 #20 C5 #9 3.761 -0.025 0.027 -0.052 -0.450 3.793 0.025 H3 #20 H2 #19 2.328 0.055 0.193 -0.138 2.325 2.792 0.021 H4 #21 N2 #2 2.774 0.348 0.674 -0.326 0.000 3.633 0.028 H4 #21 C1 #3 2.844 0.384 0.700 -0.317 0.000 3.793 0.025 H4 #21 C8 #12 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H4 #21 C9 #13 2.840 0.210 0.471 -0.261 0.000 3.599 0.028 H4 #21 C11 #15 3.557 -0.028 0.033 -0.061 0.000 3.599 0.028 H4 #21 O2 #17 2.592 0.319 0.674 -0.355 0.000 3.325 0.035 H4 #21 H1 #18 2.378 0.127 0.310 -0.183 0.000 2.970 0.022 H5 #22 N1 #1 3.536 -0.030 0.033 -0.063 0.000 3.563 0.030 H5 #22 N2 #2 2.674 0.563 0.976 -0.413 0.000 3.633 0.028 H5 #22 C1 #3 3.207 0.045 0.191 -0.146 0.000 3.793 0.025 H5 #22 C8 #12 2.737 0.362 0.693 -0.331 0.000 3.599 0.028 H5 #22 C9 #13 3.551 -0.028 0.033 -0.061 0.000 3.599 0.028 H6 #23 N2 #2 3.424 -0.024 0.060 -0.084 0.000 3.633 0.028 H6 #23 C8 #12 2.696 0.444 0.808 -0.364 0.000 3.599 0.028 H6 #23 C9 #13 2.888 0.158 0.392 -0.234 0.000 3.599 0.028 H6 #23 C11 #15 2.914 0.134 0.355 -0.221 0.000 3.599 0.028 H6 #23 O2 #17 3.302 -0.035 0.039 -0.074 0.000 3.325 0.035 H7 #24 N1 #1 3.831 -0.025 0.012 -0.037 0.000 3.563 0.030 H7 #24 N2 #2 3.450 -0.025 0.055 -0.080 0.000 3.633 0.028 H7 #24 C7 #11 2.698 0.439 0.801 -0.362 0.000 3.599 0.028 H7 #24 C9 #13 2.886 0.160 0.396 -0.236 0.000 3.599 0.028 H7 #24 C10 #14 3.709 -0.027 0.019 -0.046 0.000 3.599 0.028 H7 #24 C11 #15 2.718 0.398 0.744 -0.346 0.000 3.599 0.028 H7 #24 H5 #22 3.056 -0.021 0.015 -0.036 0.000 2.970 0.022 H7 #24 H6 #23 2.452 0.070 0.220 -0.150 0.000 2.970 0.022 H8 #25 N1 #1 2.683 0.440 0.814 -0.374 0.000 3.563 0.030 H8 #25 N2 #2 2.820 0.274 0.567 -0.293 0.000 3.633 0.028 H8 #25 C4 #8 3.993 -0.022 0.013 -0.035 0.000 3.793 0.025 H8 #25 C7 #11 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H8 #25 C9 #13 2.829 0.223 0.491 -0.268 0.000 3.599 0.028 H8 #25 C10 #14 2.912 0.136 0.358 -0.222 0.000 3.599 0.028 H8 #25 C11 #15 3.267 -0.011 0.094 -0.106 0.000 3.599 0.028 H9 #26 N1 #1 2.687 0.431 0.800 -0.370 0.000 3.563 0.030 H9 #26 N2 #2 2.717 0.458 0.830 -0.372 0.000 3.633 0.028 H9 #26 C1 #3 3.986 -0.023 0.013 -0.035 0.000 3.793 0.025 H9 #26 C4 #8 3.904 -0.024 0.017 -0.041 0.000 3.793 0.025 H9 #26 C7 #11 2.736 0.364 0.695 -0.331 0.000 3.599 0.028 H9 #26 C9 #13 3.552 -0.028 0.033 -0.061 0.000 3.599 0.028 H9 #26 H5 #22 2.536 0.029 0.149 -0.120 0.000 2.970 0.022 H9 #26 H6 #23 3.049 -0.021 0.015 -0.036 0.000 2.970 0.022 H10 #27 N1 #1 3.054 0.035 0.197 -0.162 0.000 3.563 0.030 H10 #27 N2 #2 2.667 0.581 1.001 -0.420 0.000 3.633 0.028 H10 #27 C1 #3 3.093 0.103 0.288 -0.185 0.000 3.793 0.025 H10 #27 C4 #8 3.566 -0.020 0.053 -0.073 0.000 3.793 0.025 H10 #27 C5 #9 3.642 -0.023 0.041 -0.064 0.000 3.793 0.025 H10 #27 C6 #10 2.900 0.147 0.375 -0.228 0.000 3.599 0.028 H10 #27 C8 #12 3.712 -0.027 0.019 -0.046 0.000 3.599 0.028 H10 #27 C11 #15 3.458 -0.026 0.047 -0.073 0.000 3.599 0.028 H10 #27 O2 #17 2.630 0.254 0.577 -0.323 0.000 3.325 0.035 H11 #28 C6 #10 3.557 -0.028 0.033 -0.061 0.000 3.599 0.028 H11 #28 C11 #15 2.674 0.494 0.877 -0.384 0.000 3.599 0.028 H11 #28 O2 #17 2.626 0.260 0.587 -0.327 0.000 3.325 0.035 H12 #29 N1 #1 3.399 -0.027 0.054 -0.081 0.000 3.563 0.030 H12 #29 N2 #2 3.261 -0.006 0.109 -0.115 0.000 3.633 0.028 H12 #29 C6 #10 2.874 0.172 0.413 -0.242 0.000 3.599 0.028 H12 #29 C8 #12 2.937 0.116 0.326 -0.210 0.000 3.599 0.028 H12 #29 C11 #15 2.802 0.259 0.543 -0.285 0.000 3.599 0.028 H12 #29 O2 #17 3.356 -0.035 0.031 -0.066 0.000 3.325 0.035 H12 #29 H8 #25 2.290 0.229 0.462 -0.233 0.000 2.970 0.022 H13 #30 C6 #10 2.942 0.112 0.320 -0.208 0.000 3.599 0.028 H13 #30 C7 #11 3.698 -0.027 0.020 -0.047 0.000 3.599 0.028 H13 #30 C8 #12 2.755 0.332 0.649 -0.318 0.000 3.599 0.028 H13 #30 C10 #14 2.739 0.358 0.687 -0.329 0.000 3.599 0.028 H13 #30 O2 #17 3.359 -0.035 0.031 -0.066 0.000 3.325 0.035 H13 #30 H7 #24 2.287 0.234 0.469 -0.235 0.000 2.970 0.022 H13 #30 H8 #25 2.793 -0.018 0.047 -0.064 0.000 2.970 0.022 H13 #30 H11 #28 2.993 -0.021 0.020 -0.041 0.000 2.970 0.022 H13 #30 H12 #29 2.609 0.007 0.107 -0.100 0.000 2.970 0.022 H14 #31 C6 #10 2.845 0.204 0.462 -0.258 0.000 3.599 0.028 H14 #31 C7 #11 2.852 0.196 0.450 -0.254 0.000 3.599 0.028 H14 #31 C8 #12 3.266 -0.011 0.094 -0.106 0.000 3.599 0.028 H14 #31 C10 #14 3.462 -0.026 0.046 -0.072 0.000 3.599 0.028 H14 #31 O2 #17 2.705 0.155 0.424 -0.270 0.000 3.325 0.035 H14 #31 H6 #23 2.266 0.267 0.516 -0.249 0.000 2.970 0.022 H14 #31 H7 #24 2.765 -0.016 0.053 -0.069 0.000 2.970 0.022 H15 #32 C6 #10 3.559 -0.028 0.032 -0.060 0.000 3.599 0.028 H15 #32 C10 #14 2.736 0.364 0.696 -0.332 0.000 3.599 0.028 H15 #32 O2 #17 2.576 0.350 0.720 -0.370 0.000 3.325 0.035 H15 #32 H11 #28 2.462 0.064 0.210 -0.146 0.000 2.970 0.022 H16 #33 N2 #2 3.618 -0.027 0.010 -0.037 11.370 3.299 0.034 H16 #33 C1 #3 3.702 -0.026 0.010 -0.036 -10.677 3.403 0.031 H16 #33 C6 #10 2.842 0.024 0.191 -0.167 8.805 3.276 0.033 H16 #33 C7 #11 2.785 0.051 0.241 -0.190 0.000 3.276 0.033 H16 #33 C10 #14 3.200 -0.033 0.044 -0.077 0.000 3.276 0.033 H16 #33 C11 #15 2.400 0.693 1.188 -0.495 0.000 3.276 0.033 H16 #33 H4 #21 2.317 0.061 0.203 -0.142 0.000 2.792 0.021 H16 #33 H6 #23 2.928 -0.020 0.011 -0.031 0.000 2.792 0.021 H16 #33 H14 #31 2.320 0.059 0.200 -0.141 0.000 2.792 0.021 H16 #33 H15 #32 2.560 -0.012 0.063 -0.074 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1,2,3-METHYLIDYNE-2,3-DIHYDRO-1H-CYCLOPENTA(B)QUINOXALINE 981051422 New Structure Name/Conformational Index: VIGTUA RING 1 HAS 5 SUBRINGS SUBRING 3 IS A 3-MEMBERED RING SUBRING 4 IS A 3-MEMBERED RING SUBRING 1 has 6 PI electrons SUBRING 2 has 0 PI electrons SUBRING 5 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 5 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYD N2 #2 NPYD C1 #3 CR3R C2 #4 CR3R C3 #5 CR3R C4 #6 CB C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 CB C10 #12 CB C11 #13 CB C12 #14 CR3R H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 38 N2 #2 38 C1 #3 22 C2 #4 22 C3 #5 22 C4 #6 37 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 37 C10 #12 37 C11 #13 37 C12 #14 22 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 C11 #13 0.000 C12 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.620 N2 #2 -0.620 C1 #3 -0.068 C2 #4 -0.100 C3 #5 -0.068 C4 #6 0.278 C5 #7 0.310 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 -0.150 C10 #12 0.310 C11 #13 0.278 C12 #14 -0.100 H1 #15 0.100 H2 #16 0.100 H3 #17 0.100 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.100 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 124.75413 Bond Stretching 4.49034 Angle Bending 43.05798 Out-of-Plane Bending 0.00000 Stretch-Bend -2.11522 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 4.90901 Total Torsion 4.90901 Nonbonded vdW Repulsion 45.04393 vdW Attraction -20.37915 Net vdW 24.66477 Electrostatic 49.74725 RMS gradient = 3.41E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C4 #6 38 37 0 1.338 1.333 0.005 0.010 5.737 N1 #1 C5 #7 38 37 0 1.351 1.333 0.018 0.132 5.737 N2 #2 C10 #12 38 37 0 1.351 1.333 0.018 0.131 5.737 N2 #2 C11 #13 38 37 0 1.338 1.333 0.005 0.010 5.737 C1 #3 C2 #4 22 22 0 1.529 1.499 0.030 0.237 3.969 C1 #3 C11 #13 22 37 0 1.509 1.471 0.038 0.425 4.481 C1 #3 C12 #14 22 22 0 1.529 1.499 0.030 0.237 3.969 C1 #3 H1 #15 22 5 0 1.078 1.082 -0.004 0.005 5.191 C2 #4 C3 #5 22 22 0 1.529 1.499 0.030 0.237 3.969 C2 #4 C12 #14 22 22 0 1.486 1.499 -0.013 0.051 3.969 C2 #4 H2 #16 22 5 0 1.072 1.082 -0.010 0.035 5.191 C3 #5 C4 #6 22 37 0 1.509 1.471 0.038 0.425 4.481 C3 #5 C12 #14 22 22 0 1.529 1.499 0.030 0.239 3.969 C3 #5 H3 #17 22 5 0 1.078 1.082 -0.004 0.005 5.191 C4 #6 C11 #13 37 37 0 1.402 1.374 0.028 0.295 5.573 C5 #7 C6 #8 37 37 0 1.388 1.374 0.014 0.080 5.573 C5 #7 C10 #12 37 37 0 1.436 1.374 0.062 1.345 5.573 C6 #8 C7 #9 37 37 0 1.396 1.374 0.022 0.185 5.573 C6 #8 H4 #18 37 5 0 1.087 1.084 0.003 0.005 5.306 C7 #9 C8 #10 37 37 0 1.389 1.374 0.015 0.089 5.573 C7 #9 H5 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #10 C9 #11 37 37 0 1.396 1.374 0.022 0.184 5.573 C8 #10 H6 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C9 #11 C10 #12 37 37 0 1.388 1.374 0.014 0.079 5.573 C9 #11 H7 #21 37 5 0 1.088 1.084 0.004 0.005 5.306 C12 #14 H8 #22 22 5 0 1.072 1.082 -0.010 0.036 5.191 TOTAL BOND STRAIN ENERGY = 4.4903 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 N1 #1 C5 37 38 37 0 113.971 115.406 -1.435 0.049 1.085 C10 N2 #2 C11 37 38 37 0 113.974 115.406 -1.432 0.049 1.085 C2 C1 #3 C11 22 22 37 0 109.123 120.135 -11.012 2.425 0.847 C2 C1 #3 C12 22 22 22 3 58.154 60.000 -1.846 0.013 0.171 C2 C1 #3 H1 22 22 5 0 120.633 117.875 2.758 0.095 0.583 C11 C1 #3 C12 37 22 22 0 109.123 120.135 -11.012 2.425 0.847 C11 C1 #3 H1 37 22 5 0 122.326 119.438 2.888 0.095 0.532 C12 C1 #3 H1 22 22 5 0 120.629 117.875 2.754 0.095 0.583 C1 C2 #4 C3 22 22 22 4 89.426 91.653 -2.227 0.135 1.225 C1 C2 #4 C12 22 22 22 3 60.921 60.000 0.921 0.003 0.171 C1 C2 #4 H2 22 22 5 0 131.063 117.875 13.188 2.018 0.583 C3 C2 #4 C12 22 22 22 3 60.929 60.000 0.929 0.003 0.171 C3 C2 #4 H2 22 22 5 0 131.067 117.875 13.192 2.019 0.583 C12 C2 #4 H2 22 22 5 0 110.721 117.875 -7.154 0.687 0.583 C2 C3 #5 C4 22 22 37 0 109.126 120.135 -11.009 2.423 0.847 C2 C3 #5 C12 22 22 22 3 58.152 60.000 -1.848 0.013 0.171 C2 C3 #5 H3 22 22 5 0 120.629 117.875 2.754 0.095 0.583 C4 C3 #5 C12 37 22 22 0 109.123 120.135 -11.012 2.425 0.847 C4 C3 #5 H3 37 22 5 0 122.328 119.438 2.890 0.095 0.532 C12 C3 #5 H3 22 22 5 0 120.627 117.875 2.752 0.095 0.583 N1 C4 #6 C3 38 37 22 0 132.001 124.494 7.507 1.058 0.904 N1 C4 #6 C11 38 37 37 0 123.625 126.139 -2.514 0.084 0.596 C3 C4 #6 C11 22 37 37 0 104.374 125.777 -21.403 9.292 0.805 N1 C5 #7 C6 38 37 37 0 118.800 126.139 -7.339 0.740 0.596 N1 C5 #7 C10 38 37 37 0 122.406 126.139 -3.733 0.187 0.596 C6 C5 #7 C10 37 37 37 0 118.794 119.977 -1.183 0.021 0.669 C5 C6 #8 C7 37 37 37 0 121.493 119.977 1.516 0.033 0.669 C5 C6 #8 H4 37 37 5 0 118.934 120.571 -1.637 0.033 0.563 C7 C6 #8 H4 37 37 5 0 119.573 120.571 -0.998 0.012 0.563 C6 C7 #9 C8 37 37 37 0 119.713 119.977 -0.264 0.001 0.669 C6 C7 #9 H5 37 37 5 0 119.986 120.571 -0.585 0.004 0.563 C8 C7 #9 H5 37 37 5 0 120.302 120.571 -0.269 0.001 0.563 C7 C8 #10 C9 37 37 37 0 119.709 119.977 -0.268 0.001 0.669 C7 C8 #10 H6 37 37 5 0 120.298 120.571 -0.273 0.001 0.563 C9 C8 #10 H6 37 37 5 0 119.993 120.571 -0.578 0.004 0.563 C8 C9 #11 C10 37 37 37 0 121.498 119.977 1.521 0.034 0.669 C8 C9 #11 H7 37 37 5 0 119.569 120.571 -1.002 0.012 0.563 C10 C9 #11 H7 37 37 5 0 118.933 120.571 -1.638 0.033 0.563 N2 C10 #12 C5 38 37 37 0 122.402 126.139 -3.737 0.187 0.596 N2 C10 #12 C9 38 37 37 0 118.805 126.139 -7.334 0.739 0.596 C5 C10 #12 C9 37 37 37 0 118.793 119.977 -1.184 0.021 0.669 N2 C11 #13 C1 38 37 22 0 132.001 124.494 7.507 1.058 0.904 N2 C11 #13 C4 38 37 37 0 123.622 126.139 -2.517 0.084 0.596 C1 C11 #13 C4 22 37 37 0 104.377 125.777 -21.400 9.289 0.805 C1 C12 #14 C2 22 22 22 3 60.925 60.000 0.925 0.003 0.171 C1 C12 #14 C3 22 22 22 4 89.423 91.653 -2.230 0.136 1.225 C1 C12 #14 H8 22 22 5 0 131.067 117.875 13.192 2.019 0.583 C2 C12 #14 C3 22 22 22 3 60.920 60.000 0.920 0.003 0.171 C2 C12 #14 H8 22 22 5 0 110.725 117.875 -7.150 0.686 0.583 C3 C12 #14 H8 22 22 5 0 131.066 117.875 13.191 2.019 0.583 TOTAL ANGLE STRAIN ENERGY = 43.0580 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 N1 #1 C5 37 38 37 0 113.971 -1.435 0.005 0.006 -0.342 C5 N1 #1 C4 37 38 37 0 113.971 -1.435 0.018 0.022 -0.342 C10 N2 #2 C11 37 38 37 0 113.974 -1.432 0.018 0.022 -0.342 C11 N2 #2 C10 37 38 37 0 113.974 -1.432 0.005 0.006 -0.342 C2 C1 #3 C11 22 22 37 0 109.123 -11.012 0.030 -0.246 0.300 C11 C1 #3 C2 37 22 22 0 109.123 -11.012 0.038 -0.313 0.300 C2 C1 #3 H1 22 22 5 0 120.633 2.758 0.030 0.022 0.108 H1 C1 #3 C2 5 22 22 0 120.633 2.758 -0.004 -0.005 0.181 C11 C1 #3 C12 37 22 22 0 109.123 -11.012 0.038 -0.313 0.300 C12 C1 #3 C11 22 22 37 0 109.123 -11.012 0.030 -0.246 0.300 C11 C1 #3 H1 37 22 5 0 122.326 2.888 0.038 0.082 0.300 H1 C1 #3 C11 5 22 37 0 122.326 2.888 -0.004 -0.003 0.100 C12 C1 #3 H1 22 22 5 0 120.629 2.754 0.030 0.022 0.108 H1 C1 #3 C12 5 22 22 0 120.629 2.754 -0.004 -0.005 0.181 C1 C2 #4 C3 22 22 22 4 89.426 -2.227 0.030 -0.050 0.300 C3 C2 #4 C1 22 22 22 4 89.426 -2.227 0.030 -0.050 0.300 C1 C2 #4 H2 22 22 5 0 131.063 13.188 0.030 0.106 0.108 H2 C2 #4 C1 5 22 22 0 131.063 13.188 -0.010 -0.058 0.181 C3 C2 #4 H2 22 22 5 0 131.067 13.192 0.030 0.106 0.108 H2 C2 #4 C3 5 22 22 0 131.067 13.192 -0.010 -0.058 0.181 C12 C2 #4 H2 22 22 5 0 110.721 -7.154 -0.013 0.026 0.108 H2 C2 #4 C12 5 22 22 0 110.721 -7.154 -0.010 0.031 0.181 C2 C3 #5 C4 22 22 37 0 109.126 -11.009 0.030 -0.246 0.300 C4 C3 #5 C2 37 22 22 0 109.126 -11.009 0.038 -0.313 0.300 C2 C3 #5 H3 22 22 5 0 120.629 2.754 0.030 0.022 0.108 H3 C3 #5 C2 5 22 22 0 120.629 2.754 -0.004 -0.005 0.181 C4 C3 #5 C12 37 22 22 0 109.123 -11.012 0.038 -0.313 0.300 C12 C3 #5 C4 22 22 37 0 109.123 -11.012 0.030 -0.247 0.300 C4 C3 #5 H3 37 22 5 0 122.328 2.890 0.038 0.082 0.300 H3 C3 #5 C4 5 22 37 0 122.328 2.890 -0.004 -0.003 0.100 C12 C3 #5 H3 22 22 5 0 120.627 2.752 0.030 0.022 0.108 H3 C3 #5 C12 5 22 22 0 120.627 2.752 -0.004 -0.005 0.181 N1 C4 #6 C3 38 37 22 0 132.001 7.507 0.005 0.028 0.300 C3 C4 #6 N1 22 37 38 0 132.001 7.507 0.038 0.213 0.300 N1 C4 #6 C11 38 37 37 0 123.625 -2.514 0.005 0.015 -0.466 C11 C4 #6 N1 37 37 38 0 123.625 -2.514 0.028 0.075 -0.424 C3 C4 #6 C11 22 37 37 0 104.374 -21.403 0.038 -0.608 0.300 C11 C4 #6 C3 37 37 22 0 104.374 -21.403 0.028 -0.450 0.300 N1 C5 #7 C6 38 37 37 0 118.800 -7.339 0.018 0.156 -0.466 C6 C5 #7 N1 37 37 38 0 118.800 -7.339 0.014 0.112 -0.424 N1 C5 #7 C10 38 37 37 0 122.406 -3.733 0.018 0.079 -0.466 C10 C5 #7 N1 37 37 38 0 122.406 -3.733 0.062 0.245 -0.424 C6 C5 #7 C10 37 37 37 0 118.794 -1.183 0.014 0.017 -0.411 C10 C5 #7 C6 37 37 37 0 118.794 -1.183 0.062 0.075 -0.411 C5 C6 #8 C7 37 37 37 0 121.493 1.516 0.014 -0.022 -0.411 C7 C6 #8 C5 37 37 37 0 121.493 1.516 0.022 -0.034 -0.411 C5 C6 #8 H4 37 37 5 0 118.934 -1.637 0.014 -0.015 0.250 H4 C6 #8 C5 5 37 37 0 118.934 -1.637 0.003 -0.004 0.279 C7 C6 #8 H4 37 37 5 0 119.573 -0.998 0.022 -0.014 0.250 H4 C6 #8 C7 5 37 37 0 119.573 -0.998 0.003 -0.002 0.279 C6 C7 #9 C8 37 37 37 0 119.713 -0.264 0.022 0.006 -0.411 C8 C7 #9 C6 37 37 37 0 119.713 -0.264 0.015 0.004 -0.411 C6 C7 #9 H5 37 37 5 0 119.986 -0.585 0.022 -0.008 0.250 H5 C7 #9 C6 5 37 37 0 119.986 -0.585 0.003 -0.001 0.279 C8 C7 #9 H5 37 37 5 0 120.302 -0.269 0.015 -0.003 0.250 H5 C7 #9 C8 5 37 37 0 120.302 -0.269 0.003 -0.001 0.279 C7 C8 #10 C9 37 37 37 0 119.709 -0.268 0.015 0.004 -0.411 C9 C8 #10 C7 37 37 37 0 119.709 -0.268 0.022 0.006 -0.411 C7 C8 #10 H6 37 37 5 0 120.298 -0.273 0.015 -0.003 0.250 H6 C8 #10 C7 5 37 37 0 120.298 -0.273 0.003 -0.001 0.279 C9 C8 #10 H6 37 37 5 0 119.993 -0.578 0.022 -0.008 0.250 H6 C8 #10 C9 5 37 37 0 119.993 -0.578 0.003 -0.001 0.279 C8 C9 #11 C10 37 37 37 0 121.498 1.521 0.022 -0.034 -0.411 C10 C9 #11 C8 37 37 37 0 121.498 1.521 0.014 -0.022 -0.411 C8 C9 #11 H7 37 37 5 0 119.569 -1.002 0.022 -0.014 0.250 H7 C9 #11 C8 5 37 37 0 119.569 -1.002 0.004 -0.002 0.279 C10 C9 #11 H7 37 37 5 0 118.933 -1.638 0.014 -0.015 0.250 H7 C9 #11 C10 5 37 37 0 118.933 -1.638 0.004 -0.004 0.279 N2 C10 #12 C5 38 37 37 0 122.402 -3.737 0.018 0.079 -0.466 C5 C10 #12 N2 37 37 38 0 122.402 -3.737 0.062 0.245 -0.424 N2 C10 #12 C9 38 37 37 0 118.805 -7.334 0.018 0.156 -0.466 C9 C10 #12 N2 37 37 38 0 118.805 -7.334 0.014 0.111 -0.424 C5 C10 #12 C9 37 37 37 0 118.793 -1.184 0.062 0.075 -0.411 C9 C10 #12 C5 37 37 37 0 118.793 -1.184 0.014 0.017 -0.411 N2 C11 #13 C1 38 37 22 0 132.001 7.507 0.005 0.028 0.300 C1 C11 #13 N2 22 37 38 0 132.001 7.507 0.038 0.213 0.300 N2 C11 #13 C4 38 37 37 0 123.622 -2.517 0.005 0.015 -0.466 C4 C11 #13 N2 37 37 38 0 123.622 -2.517 0.028 0.075 -0.424 C1 C11 #13 C4 22 37 37 0 104.377 -21.400 0.038 -0.608 0.300 C4 C11 #13 C1 37 37 22 0 104.377 -21.400 0.028 -0.450 0.300 C1 C12 #14 C3 22 22 22 4 89.423 -2.230 0.030 -0.050 0.300 C3 C12 #14 C1 22 22 22 4 89.423 -2.230 0.030 -0.050 0.300 C1 C12 #14 H8 22 22 5 0 131.067 13.192 0.030 0.106 0.108 H8 C12 #14 C1 5 22 22 0 131.067 13.192 -0.010 -0.058 0.181 C2 C12 #14 H8 22 22 5 0 110.725 -7.150 -0.013 0.026 0.108 H8 C12 #14 C2 5 22 22 0 110.725 -7.150 -0.010 0.031 0.181 C3 C12 #14 H8 22 22 5 0 131.066 13.191 0.030 0.107 0.108 H8 C12 #14 C3 5 22 22 0 131.066 13.191 -0.010 -0.058 0.181 TOTAL STRETCH-BEND STRAIN ENERGY = -2.1152 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C4 C3 C11 #13 38 37 22 37 0.000 0.000 0.035 N1 C4 C11 C3 #5 38 37 37 22 0.000 0.000 0.035 C3 C4 C11 N1 #1 22 37 37 38 0.000 0.000 0.035 N1 C5 C6 C10 #12 38 37 37 37 0.000 0.000 0.035 N1 C5 C10 C6 #8 38 37 37 37 0.000 0.000 0.035 C6 C5 C10 N1 #1 37 37 37 38 0.000 0.000 0.035 C5 C6 C7 H4 #18 37 37 37 5 0.000 0.000 0.015 C5 C6 H4 C7 #9 37 37 5 37 0.000 0.000 0.015 C7 C6 H4 C5 #7 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H5 #19 37 37 37 5 0.000 0.000 0.015 C6 C7 H5 C8 #10 37 37 5 37 0.000 0.000 0.015 C8 C7 H5 C6 #8 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H6 #20 37 37 37 5 0.000 0.000 0.015 C7 C8 H6 C9 #11 37 37 5 37 0.000 0.000 0.015 C9 C8 H6 C7 #9 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H7 #21 37 37 37 5 0.000 0.000 0.015 C8 C9 H7 C10 #12 37 37 5 37 0.000 0.000 0.015 C10 C9 H7 C8 #10 37 37 5 37 0.000 0.000 0.015 N2 C10 C5 C9 #11 38 37 37 37 0.000 0.000 0.035 N2 C10 C9 C5 #7 38 37 37 37 0.000 0.000 0.035 C5 C10 C9 N2 #2 37 37 37 38 0.000 0.000 0.035 N2 C11 C1 C4 #6 38 37 22 37 0.000 0.000 0.035 N2 C11 C4 C1 #3 38 37 37 22 0.000 0.000 0.035 C1 C11 C4 N2 #2 22 37 37 38 0.000 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C4 #6 C3 #5 C2 38 37 22 22 0 -149.047 0.000 0.000 0.000 0.000 N1 C4 #6 C3 #5 C12 38 37 22 22 0 149.044 0.000 0.000 0.000 0.000 N1 C4 #6 C3 #5 H3 38 37 22 5 0 0.003 0.000 0.000 0.000 0.000 N1 C4 #6 C11 #13 N2 38 37 37 38 0 0.011 0.000 0.000 7.000 0.000 N1 C4 #6 C11 #13 C1 38 37 37 22 0 -179.999 0.000 0.000 7.000 0.000 N1 C5 #7 C6 #8 C7 38 37 37 37 0 -179.998 0.000 0.000 7.000 0.000 N1 C5 #7 C6 #8 H4 38 37 37 5 0 -0.002 0.000 0.000 7.000 0.000 N1 C5 #7 C10 #12 N2 38 37 37 38 0 -0.004 0.000 0.000 7.000 0.000 N1 C5 #7 C10 #12 C9 38 37 37 37 0 -180.000 0.000 0.000 7.000 0.000 N2 C10 #12 C5 #7 C6 38 37 37 37 0 179.997 0.000 0.000 7.000 0.000 N2 C10 #12 C9 #11 C8 38 37 37 37 0 -179.996 0.000 0.000 7.000 0.000 N2 C10 #12 C9 #11 H7 38 37 37 5 0 0.001 0.000 0.000 7.000 0.000 N2 C11 #13 C1 #3 C2 38 37 22 22 0 149.039 0.000 0.000 0.000 0.000 N2 C11 #13 C1 #3 C12 38 37 22 22 0 -149.051 0.000 0.000 0.000 0.000 N2 C11 #13 C1 #3 H1 38 37 22 5 0 -0.010 0.000 0.000 0.000 0.000 N2 C11 #13 C4 #6 C3 38 37 37 22 0 -179.992 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 C4 22 22 22 37 0 -44.517 0.037 0.000 0.000 0.236 C1 C2 #4 C3 #5 C12 22 22 22 22 0 56.597 0.002 0.000 0.000 0.236 C1 C2 #4 C3 #5 H3 22 22 22 5 0 165.816 0.031 0.000 0.000 0.236 C1 C2 #4 C12 #14 C3 22 22 22 22 0 -107.220 0.211 0.000 0.000 0.236 C1 C2 #4 C12 #14 H8 22 22 22 5 0 126.391 0.229 0.000 0.000 0.236 C1 C11 #13 N2 #2 C10 22 37 38 37 0 -179.998 0.000 0.000 7.000 0.000 C1 C11 #13 C4 #6 C3 22 37 37 22 0 -0.002 0.000 0.000 7.000 0.000 C1 C12 #14 C2 #4 C3 22 22 22 22 0 107.220 0.211 0.000 0.000 0.236 C1 C12 #14 C2 #4 H2 22 22 22 5 0 -126.387 0.229 0.000 0.000 0.236 C1 C12 #14 C3 #5 C2 22 22 22 22 0 -56.600 0.002 0.000 0.000 0.236 C1 C12 #14 C3 #5 C4 22 22 22 37 0 44.520 0.037 0.000 0.000 0.236 C1 C12 #14 C3 #5 H3 22 22 22 5 0 -165.823 0.031 0.000 0.000 0.236 C2 C1 #3 C11 #13 C4 22 22 37 37 0 -30.950 0.000 0.000 0.000 0.000 C2 C1 #3 C12 #14 C3 22 22 22 22 0 56.596 0.002 0.000 0.000 0.236 C2 C1 #3 C12 #14 H8 22 22 22 5 0 -93.013 0.137 0.000 0.000 0.236 C2 C3 #5 C4 #6 C11 22 22 37 37 0 30.956 0.000 0.000 0.000 0.000 C2 C3 #5 C12 #14 H8 22 22 22 5 0 93.009 0.137 0.000 0.000 0.236 C2 C12 #14 C1 #3 C11 22 22 22 37 0 -101.116 0.183 0.000 0.000 0.236 C2 C12 #14 C1 #3 H1 22 22 22 5 0 109.227 0.218 0.000 0.000 0.236 C2 C12 #14 C3 #5 C4 22 22 22 37 0 101.120 0.183 0.000 0.000 0.236 C2 C12 #14 C3 #5 H3 22 22 22 5 0 -109.222 0.218 0.000 0.000 0.236 C3 C2 #4 C1 #3 C11 22 22 22 37 0 44.513 0.037 0.000 0.000 0.236 C3 C2 #4 C1 #3 C12 22 22 22 22 0 -56.603 0.002 0.000 0.000 0.236 C3 C2 #4 C1 #3 H1 22 22 22 5 0 -165.824 0.031 0.000 0.000 0.236 C3 C2 #4 C12 #14 H8 22 22 22 5 0 -126.389 0.229 0.000 0.000 0.236 C3 C4 #6 N1 #1 C5 22 37 38 37 0 179.998 0.000 0.000 7.000 0.000 C3 C12 #14 C1 #3 C11 22 22 22 37 0 -44.520 0.037 0.000 0.000 0.236 C3 C12 #14 C1 #3 H1 22 22 22 5 0 165.823 0.031 0.000 0.000 0.236 C3 C12 #14 C2 #4 H2 22 22 22 5 0 126.393 0.229 0.000 0.000 0.236 C4 N1 #1 C5 #7 C6 37 38 37 37 0 -179.998 0.000 0.000 7.000 0.000 C4 N1 #1 C5 #7 C10 37 38 37 37 0 0.003 0.000 0.000 7.000 0.000 C4 C3 #5 C2 #4 C12 37 22 22 22 0 -101.114 0.183 0.000 0.000 0.236 C4 C3 #5 C2 #4 H2 37 22 22 5 0 165.875 0.031 0.000 0.000 0.236 C4 C3 #5 C12 #14 H8 37 22 22 5 0 -165.871 0.031 0.000 0.000 0.236 C4 C11 #13 N2 #2 C10 37 37 38 37 0 -0.011 0.000 0.000 7.000 0.000 C4 C11 #13 C1 #3 C12 37 37 22 22 0 30.960 0.000 0.000 0.000 0.000 C4 C11 #13 C1 #3 H1 37 37 22 5 0 -179.999 0.000 0.000 0.000 0.000 C5 N1 #1 C4 #6 C11 37 38 37 37 0 -0.006 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 C8 37 37 37 37 0 -0.004 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 H5 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C5 C10 #12 N2 #2 C11 37 37 38 37 0 0.008 0.000 0.000 7.000 0.000 C5 C10 #12 C9 #11 C8 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C5 C10 #12 C9 #11 H7 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C6 C5 #7 C10 #12 C9 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 C9 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 H6 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C7 C6 #8 C5 #7 C10 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 C10 37 37 37 37 0 -0.003 0.000 0.000 7.000 0.000 C7 C8 #10 C9 #11 H7 37 37 37 5 0 -180.000 0.000 0.000 7.000 0.000 C8 C7 #9 C6 #8 H4 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C9 C8 #10 C7 #9 H5 37 37 37 5 0 -179.998 0.000 0.000 7.000 0.000 C9 C10 #12 N2 #2 C11 37 37 38 37 0 -179.997 0.000 0.000 7.000 0.000 C10 C5 #7 C6 #8 H4 37 37 37 5 0 179.998 0.000 0.000 7.000 0.000 C10 C9 #11 C8 #10 H6 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C11 C1 #3 C2 #4 C12 37 22 22 22 0 101.117 0.183 0.000 0.000 0.236 C11 C1 #3 C2 #4 H2 37 22 22 5 0 -165.876 0.031 0.000 0.000 0.236 C11 C1 #3 C12 #14 H8 37 22 22 5 0 165.871 0.031 0.000 0.000 0.236 C11 C4 #6 C3 #5 C12 37 37 22 22 0 -30.953 0.000 0.000 0.000 0.000 C11 C4 #6 C3 #5 H3 37 37 22 5 0 -179.994 0.000 0.000 0.000 0.000 C12 C1 #3 C2 #4 H2 22 22 22 5 0 93.007 0.137 0.000 0.000 0.236 C12 C2 #4 C1 #3 H1 22 22 22 5 0 -109.220 0.218 0.000 0.000 0.236 C12 C2 #4 C3 #5 H3 22 22 22 5 0 109.219 0.218 0.000 0.000 0.236 C12 C3 #5 C2 #4 H2 22 22 22 5 0 -93.011 0.137 0.000 0.000 0.236 H1 C1 #3 C2 #4 H2 5 22 22 5 0 -16.214 0.196 0.000 0.000 0.236 H1 C1 #3 C12 #14 H8 5 22 22 5 0 16.214 0.196 0.000 0.000 0.236 H2 C2 #4 C3 #5 H3 5 22 22 5 0 16.208 0.196 0.000 0.000 0.236 H2 C2 #4 C12 #14 H8 5 22 22 5 0 0.004 0.236 0.000 0.000 0.236 H3 C3 #5 C12 #14 H8 5 22 22 5 0 -16.213 0.196 0.000 0.000 0.236 H4 C6 #8 C7 #9 H5 5 37 37 5 0 0.002 0.000 0.000 7.000 0.000 H5 C7 #9 C8 #10 H6 5 37 37 5 0 -0.003 0.000 0.000 7.000 0.000 H6 C8 #10 C9 #11 H7 5 37 37 5 0 0.006 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.9090 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 74.412 24.665 45.044 -20.379 49.747 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #2 N1 #1 2.884 0.753 1.525 -0.772 32.633 3.735 0.072 C1 #3 N1 #1 3.602 -0.050 0.168 -0.218 2.876 3.869 0.068 C2 #4 N1 #1 3.738 -0.065 0.106 -0.171 4.076 3.869 0.068 C2 #4 N2 #2 3.738 -0.065 0.106 -0.171 4.076 3.869 0.068 C3 #5 N2 #2 3.601 -0.050 0.168 -0.218 2.876 3.869 0.068 C5 #7 C1 #3 4.126 -0.067 0.061 -0.127 -1.676 4.095 0.067 C5 #7 C2 #4 4.626 -0.046 0.014 -0.060 -2.202 4.095 0.067 C5 #7 C3 #5 3.734 -0.032 0.213 -0.245 -1.388 4.095 0.067 C6 #8 N2 #2 3.682 -0.041 0.182 -0.223 6.206 3.995 0.065 C6 #8 C4 #6 3.539 0.130 0.539 -0.409 -2.894 4.193 0.068 C7 #9 N1 #1 3.647 -0.032 0.205 -0.237 6.265 3.995 0.065 C7 #9 N2 #2 4.160 -0.061 0.039 -0.100 7.335 3.995 0.065 C7 #9 C4 #6 4.684 -0.050 0.016 -0.066 -2.925 4.193 0.068 C8 #10 N1 #1 4.160 -0.061 0.039 -0.100 7.335 3.995 0.065 C8 #10 N2 #2 3.647 -0.032 0.205 -0.237 6.265 3.995 0.065 C8 #10 C5 #7 2.810 3.758 5.548 -1.790 -4.050 4.193 0.068 C9 #11 N1 #1 3.682 -0.041 0.182 -0.223 6.206 3.995 0.065 C9 #11 C4 #6 4.051 -0.065 0.105 -0.170 -3.377 4.193 0.068 C9 #11 C6 #8 2.773 4.272 6.218 -1.947 1.985 4.193 0.068 C10 #12 C1 #3 3.734 -0.032 0.213 -0.245 -1.388 4.095 0.067 C10 #12 C2 #4 4.626 -0.046 0.014 -0.060 -2.202 4.095 0.067 C10 #12 C3 #5 4.126 -0.067 0.061 -0.127 -1.676 4.095 0.067 C10 #12 C4 #6 2.664 6.169 8.675 -2.506 7.908 4.193 0.068 C10 #12 C7 #9 2.810 3.759 5.549 -1.790 -4.050 4.193 0.068 C11 #13 C5 #7 2.664 6.169 8.676 -2.507 7.908 4.193 0.068 C11 #13 C6 #8 4.051 -0.065 0.105 -0.170 -3.377 4.193 0.068 C11 #13 C8 #10 4.684 -0.050 0.016 -0.066 -2.925 4.193 0.068 C11 #13 C9 #11 3.539 0.130 0.539 -0.409 -2.894 4.193 0.068 C12 #14 N1 #1 3.738 -0.065 0.106 -0.171 4.076 3.869 0.068 C12 #14 N2 #2 3.738 -0.065 0.106 -0.171 4.076 3.869 0.068 C12 #14 C5 #7 4.626 -0.046 0.014 -0.060 -2.202 4.095 0.067 C12 #14 C10 #12 4.626 -0.046 0.014 -0.060 -2.202 4.095 0.067 H1 #15 N2 #2 2.982 0.027 0.192 -0.165 -5.093 3.450 0.032 H1 #15 C3 #5 3.194 0.008 0.135 -0.127 -0.522 3.633 0.027 H1 #15 C4 #6 3.327 0.009 0.124 -0.115 2.050 3.793 0.025 H2 #16 C4 #6 3.516 -0.017 0.064 -0.081 1.942 3.793 0.025 H2 #16 C11 #13 3.516 -0.017 0.064 -0.081 1.942 3.793 0.025 H2 #16 H1 #15 2.796 -0.018 0.046 -0.064 0.875 2.970 0.022 H3 #17 N1 #1 2.982 0.027 0.192 -0.165 -5.093 3.450 0.032 H3 #17 C1 #3 3.194 0.008 0.135 -0.127 -0.522 3.633 0.027 H3 #17 C11 #13 3.327 0.009 0.124 -0.115 2.050 3.793 0.025 H3 #17 H2 #16 2.796 -0.018 0.046 -0.064 0.875 2.970 0.022 H4 #18 N1 #1 2.576 0.527 0.951 -0.423 -8.821 3.450 0.032 H4 #18 C4 #6 3.900 -0.024 0.017 -0.041 3.505 3.793 0.025 H4 #18 C8 #10 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H4 #18 C9 #11 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025 H4 #18 C10 #12 3.417 -0.007 0.090 -0.097 3.341 3.793 0.025 H5 #19 C5 #7 3.409 -0.006 0.093 -0.099 3.349 3.793 0.025 H5 #19 C9 #11 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H5 #19 C10 #12 3.897 -0.024 0.017 -0.041 3.912 3.793 0.025 H5 #19 H4 #18 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H6 #20 C5 #7 3.897 -0.024 0.017 -0.041 3.912 3.793 0.025 H6 #20 C6 #8 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H6 #20 C10 #12 3.409 -0.006 0.093 -0.099 3.349 3.793 0.025 H6 #20 H5 #19 2.486 0.051 0.188 -0.137 2.209 2.970 0.022 H7 #21 N2 #2 2.576 0.527 0.950 -0.423 -8.821 3.450 0.032 H7 #21 C5 #7 3.417 -0.007 0.090 -0.097 3.341 3.793 0.025 H7 #21 C6 #8 3.860 -0.024 0.020 -0.044 -1.911 3.793 0.025 H7 #21 C7 #9 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H7 #21 C11 #13 3.901 -0.024 0.017 -0.041 3.505 3.793 0.025 H7 #21 H6 #20 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H8 #22 C4 #6 3.516 -0.017 0.064 -0.081 1.942 3.793 0.025 H8 #22 C11 #13 3.516 -0.017 0.064 -0.081 1.942 3.793 0.025 H8 #22 H1 #15 2.796 -0.018 0.046 -0.064 0.875 2.970 0.022 H8 #22 H2 #16 2.245 0.303 0.568 -0.264 1.085 2.970 0.022 H8 #22 H3 #17 2.796 -0.018 0.046 -0.064 0.875 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,4-DIMETHYL-2-PHENYL-1,3-THIAZOLE-5(4H)-THIONOXIDE (AT -60 981051422 New Structure Name/Conformational Index: VIHHID RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 4 PI electrons RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 =S=O O1 #3 O=S= N1 #4 N=C C1 #5 CS=O C2 #6 CR C3 #7 C=N C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CR H1 #15 HC H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC C10G #23 CR H1G #24 HC H2G #25 HC H3G #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 74 O1 #3 7 N1 #4 9 C1 #5 3 C2 #6 1 C3 #7 3 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 1 H1 #15 5 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 C10G #23 1 H1G #24 5 H2G #25 5 H3G #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 O1 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 C10G #23 0.000 H1G #24 0.000 H2G #25 0.000 H3G #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.282 S2 #2 0.181 O1 #3 -0.500 N1 #4 -0.696 C1 #5 0.399 C2 #6 0.307 C3 #7 0.505 C4 #8 0.086 C5 #9 -0.150 C6 #10 -0.150 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.150 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 C10G #23 0.000 H1G #24 0.000 H2G #25 0.000 H3G #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 55.16483 Bond Stretching 2.37804 Angle Bending 7.54759 Out-of-Plane Bending 0.00000 Stretch-Bend 0.84805 Bond Torsion Rotatable Bonds -0.55092 Ring Bonds 1.86219 Total Torsion 1.31128 Nonbonded vdW Repulsion 52.25409 vdW Attraction -28.08938 Net vdW 24.16471 Electrostatic 18.91516 RMS gradient = 3.16E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #5 15 3 0 1.733 1.748 -0.015 0.056 3.536 S1 #1 C3 #7 15 3 0 1.743 1.748 -0.005 0.006 3.536 S2 #2 O1 #3 74 7 0 1.490 1.490 0.000 0.000 9.129 S2 #2 C1 #5 74 3 0 1.633 1.639 -0.006 0.013 5.204 N1 #4 C2 #6 9 1 0 1.482 1.458 0.024 0.189 4.763 N1 #4 C3 #7 9 3 0 1.294 1.290 0.004 0.010 10.077 C1 #5 C2 #6 3 1 0 1.511 1.492 0.019 0.100 4.190 C2 #6 C10 #14 1 1 0 1.530 1.508 0.022 0.141 4.258 C2 #6 C10G #23 1 1 0 1.530 1.508 0.022 0.141 4.258 C3 #7 C4 #8 3 37 1 1.490 1.457 0.033 0.322 4.488 C4 #8 C5 #9 37 37 0 1.404 1.374 0.030 0.347 5.573 C4 #8 C9 #13 37 37 0 1.402 1.374 0.028 0.306 5.573 C5 #9 C6 #10 37 37 0 1.397 1.374 0.023 0.203 5.573 C5 #9 H4 #18 37 5 0 1.088 1.084 0.004 0.008 5.306 C6 #10 C7 #11 37 37 0 1.392 1.374 0.018 0.129 5.573 C6 #10 H5 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #11 C8 #12 37 37 0 1.393 1.374 0.019 0.142 5.573 C7 #11 H6 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #12 C9 #13 37 37 0 1.399 1.374 0.025 0.233 5.573 C8 #12 H7 #21 37 5 0 1.088 1.084 0.004 0.005 5.306 C9 #13 H8 #22 37 5 0 1.086 1.084 0.002 0.002 5.306 C10 #14 H1 #15 1 5 0 1.096 1.093 0.003 0.004 4.766 C10 #14 H2 #16 1 5 0 1.096 1.093 0.003 0.003 4.766 C10 #14 H3 #17 1 5 0 1.095 1.093 0.002 0.002 4.766 C10G #23 H1G #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C10G #23 H2G #25 1 5 0 1.096 1.093 0.003 0.003 4.766 C10G #23 H3G #26 1 5 0 1.095 1.093 0.002 0.002 4.766 TOTAL BOND STRAIN ENERGY = 2.3780 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 3 15 3 0 89.729 95.424 -5.695 1.036 1.402 O1 S2 #2 C1 7 74 3 0 115.187 113.010 2.177 0.139 1.357 C2 N1 #4 C3 1 9 3 0 113.177 106.409 6.768 0.840 0.878 S1 C1 #5 S2 15 3 74 0 124.076 119.117 4.959 0.560 1.076 S1 C1 #5 C2 15 3 1 0 112.111 113.612 -1.501 0.051 1.024 S2 C1 #5 C2 74 3 1 0 123.813 116.851 6.962 1.021 1.010 N1 C2 #6 C1 9 1 3 0 107.263 105.535 1.728 0.078 1.201 N1 C2 #6 C10 9 1 1 0 107.307 108.194 -0.887 0.020 1.136 N1 C2 #6 C10G 9 1 1 0 107.307 108.194 -0.887 0.020 1.136 C1 C2 #6 C10 3 1 1 0 111.763 107.517 4.246 0.298 0.777 C1 C2 #6 C10G 3 1 1 0 111.763 107.517 4.246 0.298 0.777 C10 C2 #6 C10G 1 1 1 0 111.153 109.608 1.545 0.044 0.851 S1 C3 #7 N1 15 3 9 0 117.720 119.679 -1.959 0.088 1.036 S1 C3 #7 C4 15 3 37 1 120.328 113.305 7.023 1.066 1.037 N1 C3 #7 C4 9 3 37 1 121.952 119.569 2.383 0.122 0.997 C3 C4 #8 C5 3 37 37 1 118.103 114.475 3.628 0.224 0.798 C3 C4 #8 C9 3 37 37 1 123.188 114.475 8.713 1.247 0.798 C5 C4 #8 C9 37 37 37 0 118.708 119.977 -1.269 0.024 0.669 C4 C5 #9 C6 37 37 37 0 120.731 119.977 0.754 0.008 0.669 C4 C5 #9 H4 37 37 5 0 120.502 120.571 -0.069 0.000 0.563 C6 C5 #9 H4 37 37 5 0 118.767 120.571 -1.804 0.041 0.563 C5 C6 #10 C7 37 37 37 0 119.989 119.977 0.012 0.000 0.669 C5 C6 #10 H5 37 37 5 0 119.934 120.571 -0.637 0.005 0.563 C7 C6 #10 H5 37 37 5 0 120.077 120.571 -0.494 0.003 0.563 C6 C7 #11 C8 37 37 37 0 119.907 119.977 -0.070 0.000 0.669 C6 C7 #11 H6 37 37 5 0 120.047 120.571 -0.524 0.003 0.563 C8 C7 #11 H6 37 37 5 0 120.047 120.571 -0.524 0.003 0.563 C7 C8 #12 C9 37 37 37 0 120.251 119.977 0.274 0.001 0.669 C7 C8 #12 H7 37 37 5 0 119.879 120.571 -0.692 0.006 0.563 C9 C8 #12 H7 37 37 5 0 119.870 120.571 -0.701 0.006 0.563 C4 C9 #13 C8 37 37 37 0 120.414 119.977 0.437 0.003 0.669 C4 C9 #13 H8 37 37 5 0 121.849 120.571 1.278 0.020 0.563 C8 C9 #13 H8 37 37 5 0 117.737 120.571 -2.834 0.101 0.563 C2 C10 #14 H1 1 1 5 0 111.111 110.549 0.562 0.004 0.636 C2 C10 #14 H2 1 1 5 0 111.088 110.549 0.539 0.004 0.636 C2 C10 #14 H3 1 1 5 0 111.751 110.549 1.202 0.020 0.636 H1 C10 #14 H2 5 1 5 0 107.358 108.836 -1.478 0.025 0.516 H1 C10 #14 H3 5 1 5 0 107.544 108.836 -1.292 0.019 0.516 H2 C10 #14 H3 5 1 5 0 107.788 108.836 -1.048 0.013 0.516 C2 C10G #23 H1G 1 1 5 0 111.111 110.549 0.562 0.004 0.636 C2 C10G #23 H2G 1 1 5 0 111.088 110.549 0.539 0.004 0.636 C2 C10G #23 H3G 1 1 5 0 111.751 110.549 1.202 0.020 0.636 H1G C10G #23 H2G 5 1 5 0 107.358 108.836 -1.478 0.025 0.516 H1G C10G #23 H3G 5 1 5 0 107.544 108.836 -1.292 0.019 0.516 H2G C10G #23 H3G 5 1 5 0 107.788 108.836 -1.048 0.013 0.516 TOTAL ANGLE STRAIN ENERGY = 7.5476 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 C3 3 15 3 0 89.729 -5.695 -0.015 0.063 0.300 C3 S1 #1 C1 3 15 3 0 89.729 -5.695 -0.005 0.020 0.300 O1 S2 #2 C1 7 74 3 0 115.187 2.177 0.000 0.000 0.300 C1 S2 #2 O1 3 74 7 0 115.187 2.177 -0.006 -0.009 0.300 C2 N1 #4 C3 1 9 3 0 113.177 6.768 0.024 0.133 0.326 C3 N1 #4 C2 3 9 1 0 113.177 6.768 0.004 0.037 0.580 S1 C1 #5 S2 15 3 74 0 124.076 4.959 -0.015 -0.091 0.500 S2 C1 #5 S1 74 3 15 0 124.076 4.959 -0.006 -0.036 0.500 S1 C1 #5 C2 15 3 1 0 112.111 -1.501 -0.015 0.028 0.500 C2 C1 #5 S1 1 3 15 0 112.111 -1.501 0.019 -0.021 0.300 S2 C1 #5 C2 74 3 1 0 123.813 6.962 -0.006 -0.051 0.500 C2 C1 #5 S2 1 3 74 0 123.813 6.962 0.019 0.097 0.300 N1 C2 #6 C1 9 1 3 0 107.263 1.728 0.024 0.031 0.300 C1 C2 #6 N1 3 1 9 0 107.263 1.728 0.019 0.024 0.300 N1 C2 #6 C10 9 1 1 0 107.307 -0.887 0.024 -0.016 0.300 C10 C2 #6 N1 1 1 9 0 107.307 -0.887 0.022 -0.015 0.300 N1 C2 #6 C10G 9 1 1 0 107.307 -0.887 0.024 -0.016 0.300 C10G C2 #6 N1 1 1 9 0 107.307 -0.887 0.022 -0.015 0.300 C1 C2 #6 C10 3 1 1 0 111.763 4.246 0.019 0.018 0.092 C10 C2 #6 C1 1 1 3 0 111.763 4.246 0.022 0.049 0.211 C1 C2 #6 C10G 3 1 1 0 111.763 4.246 0.019 0.018 0.092 C10G C2 #6 C1 1 1 3 0 111.763 4.246 0.022 0.049 0.211 C10 C2 #6 C10G 1 1 1 0 111.153 1.545 0.022 0.018 0.206 C10G C2 #6 C10 1 1 1 0 111.153 1.545 0.022 0.018 0.206 S1 C3 #7 N1 15 3 9 0 117.720 -1.959 -0.005 0.012 0.500 N1 C3 #7 S1 9 3 15 0 117.720 -1.959 0.004 -0.005 0.300 S1 C3 #7 C4 15 3 37 2 120.328 7.023 -0.005 -0.042 0.500 C4 C3 #7 S1 37 3 15 2 120.328 7.023 0.033 0.173 0.300 N1 C3 #7 C4 9 3 37 2 121.952 2.383 0.004 0.007 0.300 C4 C3 #7 N1 37 3 9 2 121.952 2.383 0.033 0.059 0.300 C3 C4 #8 C5 3 37 37 1 118.103 3.628 0.033 0.053 0.179 C5 C4 #8 C3 37 37 3 1 118.103 3.628 0.030 0.060 0.217 C3 C4 #8 C9 3 37 37 1 123.188 8.713 0.033 0.128 0.179 C9 C4 #8 C3 37 37 3 1 123.188 8.713 0.028 0.135 0.217 C5 C4 #8 C9 37 37 37 0 118.708 -1.269 0.030 0.040 -0.411 C9 C4 #8 C5 37 37 37 0 118.708 -1.269 0.028 0.037 -0.411 C4 C5 #9 C6 37 37 37 0 120.731 0.754 0.030 -0.024 -0.411 C6 C5 #9 C4 37 37 37 0 120.731 0.754 0.023 -0.018 -0.411 C4 C5 #9 H4 37 37 5 0 120.502 -0.069 0.030 -0.001 0.250 H4 C5 #9 C4 5 37 37 0 120.502 -0.069 0.004 0.000 0.279 C6 C5 #9 H4 37 37 5 0 118.767 -1.804 0.023 -0.026 0.250 H4 C5 #9 C6 5 37 37 0 118.767 -1.804 0.004 -0.006 0.279 C5 C6 #10 C7 37 37 37 0 119.989 0.012 0.023 0.000 -0.411 C7 C6 #10 C5 37 37 37 0 119.989 0.012 0.018 0.000 -0.411 C5 C6 #10 H5 37 37 5 0 119.934 -0.637 0.023 -0.009 0.250 H5 C6 #10 C5 5 37 37 0 119.934 -0.637 0.003 -0.001 0.279 C7 C6 #10 H5 37 37 5 0 120.077 -0.494 0.018 -0.006 0.250 H5 C6 #10 C7 5 37 37 0 120.077 -0.494 0.003 -0.001 0.279 C6 C7 #11 C8 37 37 37 0 119.907 -0.070 0.018 0.001 -0.411 C8 C7 #11 C6 37 37 37 0 119.907 -0.070 0.019 0.001 -0.411 C6 C7 #11 H6 37 37 5 0 120.047 -0.524 0.018 -0.006 0.250 H6 C7 #11 C6 5 37 37 0 120.047 -0.524 0.003 -0.001 0.279 C8 C7 #11 H6 37 37 5 0 120.047 -0.524 0.019 -0.006 0.250 H6 C7 #11 C8 5 37 37 0 120.047 -0.524 0.003 -0.001 0.279 C7 C8 #12 C9 37 37 37 0 120.251 0.274 0.019 -0.005 -0.411 C9 C8 #12 C7 37 37 37 0 120.251 0.274 0.025 -0.007 -0.411 C7 C8 #12 H7 37 37 5 0 119.879 -0.692 0.019 -0.008 0.250 H7 C8 #12 C7 5 37 37 0 119.879 -0.692 0.004 -0.002 0.279 C9 C8 #12 H7 37 37 5 0 119.870 -0.701 0.025 -0.011 0.250 H7 C8 #12 C9 5 37 37 0 119.870 -0.701 0.004 -0.002 0.279 C4 C9 #13 C8 37 37 37 0 120.414 0.437 0.028 -0.013 -0.411 C8 C9 #13 C4 37 37 37 0 120.414 0.437 0.025 -0.011 -0.411 C4 C9 #13 H8 37 37 5 0 121.849 1.278 0.028 0.023 0.250 H8 C9 #13 C4 5 37 37 0 121.849 1.278 0.002 0.002 0.279 C8 C9 #13 H8 37 37 5 0 117.737 -2.834 0.025 -0.044 0.250 H8 C9 #13 C8 5 37 37 0 117.737 -2.834 0.002 -0.005 0.279 C2 C10 #14 H1 1 1 5 0 111.111 0.562 0.022 0.007 0.227 H1 C10 #14 C2 5 1 1 0 111.111 0.562 0.003 0.000 0.070 C2 C10 #14 H2 1 1 5 0 111.088 0.539 0.022 0.007 0.227 H2 C10 #14 C2 5 1 1 0 111.088 0.539 0.003 0.000 0.070 C2 C10 #14 H3 1 1 5 0 111.751 1.202 0.022 0.015 0.227 H3 C10 #14 C2 5 1 1 0 111.751 1.202 0.002 0.000 0.070 H1 C10 #14 H2 5 1 5 0 107.358 -1.478 0.003 -0.001 0.115 H2 C10 #14 H1 5 1 5 0 107.358 -1.478 0.003 -0.001 0.115 H1 C10 #14 H3 5 1 5 0 107.544 -1.292 0.003 -0.001 0.115 H3 C10 #14 H1 5 1 5 0 107.544 -1.292 0.002 -0.001 0.115 H2 C10 #14 H3 5 1 5 0 107.788 -1.048 0.003 -0.001 0.115 H3 C10 #14 H2 5 1 5 0 107.788 -1.048 0.002 -0.001 0.115 C2 C10G #23 H1G 1 1 5 0 111.111 0.562 0.022 0.007 0.227 H1G C10G #23 C2 5 1 1 0 111.111 0.562 0.003 0.000 0.070 C2 C10G #23 H2G 1 1 5 0 111.088 0.539 0.022 0.007 0.227 H2G C10G #23 C2 5 1 1 0 111.088 0.539 0.003 0.000 0.070 C2 C10G #23 H3G 1 1 5 0 111.751 1.202 0.022 0.015 0.227 H3G C10G #23 C2 5 1 1 0 111.751 1.202 0.002 0.000 0.070 H1G C10G #23 H2G 5 1 5 0 107.358 -1.478 0.003 -0.001 0.115 H2G C10G #23 H1G 5 1 5 0 107.358 -1.478 0.003 -0.001 0.115 H1G C10G #23 H3G 5 1 5 0 107.544 -1.292 0.003 -0.001 0.115 H3G C10G #23 H1G 5 1 5 0 107.544 -1.292 0.002 -0.001 0.115 H2G C10G #23 H3G 5 1 5 0 107.788 -1.048 0.003 -0.001 0.115 H3G C10G #23 H2G 5 1 5 0 107.788 -1.048 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.8480 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 S2 C2 #6 15 3 74 1 0.000 0.000 0.130 S1 C1 C2 S2 #2 15 3 1 74 0.000 0.000 0.130 S2 C1 C2 S1 #1 74 3 1 15 0.000 0.000 0.130 S1 C3 N1 C4 #8 15 3 9 37 0.000 0.000 0.130 S1 C3 C4 N1 #4 15 3 37 9 0.000 0.000 0.130 N1 C3 C4 S1 #1 9 3 37 15 0.000 0.000 0.130 C3 C4 C5 C9 #13 3 37 37 37 0.000 0.000 0.027 C3 C4 C9 C5 #9 3 37 37 37 0.000 0.000 0.027 C5 C4 C9 C3 #7 37 37 37 3 0.000 0.000 0.027 C4 C5 C6 H4 #18 37 37 37 5 0.000 0.000 0.015 C4 C5 H4 C6 #10 37 37 5 37 0.000 0.000 0.015 C6 C5 H4 C4 #8 37 37 5 37 0.000 0.000 0.015 C5 C6 C7 H5 #19 37 37 37 5 0.000 0.000 0.015 C5 C6 H5 C7 #11 37 37 5 37 0.000 0.000 0.015 C7 C6 H5 C5 #9 37 37 5 37 0.000 0.000 0.015 C6 C7 C8 H6 #20 37 37 37 5 0.000 0.000 0.015 C6 C7 H6 C8 #12 37 37 5 37 0.000 0.000 0.015 C8 C7 H6 C6 #10 37 37 5 37 0.000 0.000 0.015 C7 C8 C9 H7 #21 37 37 37 5 0.000 0.000 0.015 C7 C8 H7 C9 #13 37 37 5 37 0.000 0.000 0.015 C9 C8 H7 C7 #11 37 37 5 37 0.000 0.000 0.015 C4 C9 C8 H8 #22 37 37 37 5 0.000 0.000 0.015 C4 C9 H8 C8 #12 37 37 5 37 0.000 0.000 0.015 C8 C9 H8 C4 #8 37 37 5 37 0.000 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 S2 #2 O1 15 3 74 7 0 0.000 0.000 0.000 19.000 0.000 S1 C1 #5 C2 #6 N1 15 3 1 9 5 0.000 0.000 0.000 0.000 0.000 S1 C1 #5 C2 #6 C10 15 3 1 1 0 -117.354 0.614 0.000 0.400 0.300 S1 C1 #5 C2 #6 C10G 15 3 1 1 0 117.354 0.614 0.000 0.400 0.300 S1 C3 #7 N1 #4 C2 15 3 9 1 5 0.000 0.000 0.000 12.000 0.000 S1 C3 #7 C4 #8 C5 15 3 37 37 1 180.000 0.000 0.000 2.500 0.000 S1 C3 #7 C4 #8 C9 15 3 37 37 1 0.000 0.000 0.000 2.500 0.000 S2 C1 #5 S1 #1 C3 74 3 15 3 0 180.000 0.000 0.000 1.423 0.000 S2 C1 #5 C2 #6 N1 74 3 1 9 0 180.000 0.000 0.000 0.400 0.300 S2 C1 #5 C2 #6 C10 74 3 1 1 0 62.646 0.317 0.000 0.400 0.300 S2 C1 #5 C2 #6 C10G 74 3 1 1 0 -62.646 0.317 0.000 0.400 0.300 O1 S2 #2 C1 #5 C2 7 74 3 1 0 180.000 0.000 0.000 19.349 0.000 N1 C2 #6 C10 #14 H1 9 1 1 5 0 -64.248 0.004 0.000 0.000 0.300 N1 C2 #6 C10 #14 H2 9 1 1 5 0 55.201 0.005 0.000 0.000 0.300 N1 C2 #6 C10 #14 H3 9 1 1 5 0 175.624 0.004 0.000 0.000 0.300 N1 C2 #6 C10G #23 H1G 9 1 1 5 0 64.248 0.004 0.000 0.000 0.300 N1 C2 #6 C10G #23 H2G 9 1 1 5 0 -55.201 0.005 0.000 0.000 0.300 N1 C2 #6 C10G #23 H3G 9 1 1 5 0 -175.624 0.004 0.000 0.000 0.300 N1 C3 #7 S1 #1 C1 9 3 15 3 0 0.000 0.000 0.000 1.423 0.000 N1 C3 #7 C4 #8 C5 9 3 37 37 1 0.000 0.000 0.000 2.500 0.000 N1 C3 #7 C4 #8 C9 9 3 37 37 1 180.000 0.000 0.000 2.500 0.000 C1 S1 #1 C3 #7 C4 3 15 3 37 2 180.000 0.000 0.000 1.423 0.000 C1 C2 #6 N1 #4 C3 3 1 9 3 5 0.000 0.000 0.000 0.000 0.000 C1 C2 #6 C10 #14 H1 3 1 1 5 0 53.079 -0.168 -0.256 0.058 0.000 C1 C2 #6 C10 #14 H2 3 1 1 5 0 172.529 0.000 -0.256 0.058 0.000 C1 C2 #6 C10 #14 H3 3 1 1 5 0 -67.049 -0.129 -0.256 0.058 0.000 C1 C2 #6 C10G #23 H1G 3 1 1 5 0 -53.079 -0.168 -0.256 0.058 0.000 C1 C2 #6 C10G #23 H2G 3 1 1 5 0 -172.529 0.000 -0.256 0.058 0.000 C1 C2 #6 C10G #23 H3G 3 1 1 5 0 67.049 -0.129 -0.256 0.058 0.000 C2 N1 #4 C3 #7 C4 1 9 3 37 0 180.000 0.000 0.000 16.000 0.000 C2 C1 #5 S1 #1 C3 1 3 15 3 5 0.000 0.000 0.000 1.423 0.000 C3 N1 #4 C2 #6 C10 3 9 1 1 0 120.232 0.000 0.000 0.000 0.000 C3 N1 #4 C2 #6 C10G 3 9 1 1 0 -120.232 0.000 0.000 0.000 0.000 C3 C4 #8 C5 #9 C6 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 H4 3 37 37 5 0 0.000 0.000 0.000 7.000 0.000 C3 C4 #8 C9 #13 C8 3 37 37 37 0 180.000 0.000 0.000 7.000 0.000 C3 C4 #8 C9 #13 H8 3 37 37 5 0 0.000 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C4 C9 #13 C8 #12 C7 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C4 C9 #13 C8 #12 H7 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C5 C4 #8 C9 #13 C8 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C5 C4 #8 C9 #13 H8 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 C8 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C5 C6 #10 C7 #11 H6 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C6 C5 #9 C4 #8 C9 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 C9 37 37 37 37 0 0.000 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H7 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C7 C6 #10 C5 #9 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H8 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C8 C7 #11 C6 #10 H5 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C9 C4 #8 C5 #9 H4 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C9 C8 #12 C7 #11 H6 37 37 37 5 0 180.000 0.000 0.000 7.000 0.000 C10 C2 #6 C10G #23 H1G 1 1 1 5 0 -178.708 0.000 0.639 -0.630 0.264 C10 C2 #6 C10G #23 H2G 1 1 1 5 0 61.843 -0.019 0.639 -0.630 0.264 C10 C2 #6 C10G #23 H3G 1 1 1 5 0 -58.580 0.028 0.639 -0.630 0.264 H1 C10 #14 C2 #6 C10G 5 1 1 1 0 178.708 0.000 0.639 -0.630 0.264 H2 C10 #14 C2 #6 C10G 5 1 1 1 0 -61.843 -0.019 0.639 -0.630 0.264 H3 C10 #14 C2 #6 C10G 5 1 1 1 0 58.580 0.028 0.639 -0.630 0.264 H4 C5 #9 C6 #10 H5 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H5 C6 #10 C7 #11 H6 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H6 C7 #11 C8 #12 H7 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 H7 C8 #12 C9 #13 H8 5 37 37 5 0 0.000 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.3113 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 42.529 24.165 52.254 -28.089 18.915 -0.551 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #3 S1 #1 3.240 0.642 1.585 -0.943 10.675 4.040 0.113 N1 #4 S2 #2 3.983 -0.120 0.198 -0.318 -7.780 4.127 0.126 C2 #6 O1 #3 4.054 -0.055 0.024 -0.079 -9.315 3.747 0.067 C3 #7 S2 #2 4.069 -0.125 0.192 -0.317 5.525 4.198 0.129 C4 #8 C1 #5 3.912 -0.061 0.119 -0.181 2.162 4.095 0.067 C4 #8 C2 #6 3.742 -0.038 0.194 -0.232 1.738 4.075 0.067 C5 #9 S1 #1 4.089 -0.121 0.243 -0.364 2.546 4.286 0.134 C5 #9 N1 #4 2.839 2.100 3.344 -1.245 8.999 4.015 0.066 C5 #9 C2 #6 4.316 -0.060 0.032 -0.091 -3.502 4.075 0.067 C6 #10 N1 #4 4.236 -0.060 0.033 -0.093 8.088 4.015 0.066 C6 #10 C3 #7 3.778 -0.042 0.184 -0.226 -4.926 4.095 0.067 C7 #11 C3 #7 4.299 -0.062 0.036 -0.097 -5.782 4.095 0.067 C7 #11 C4 #8 2.811 3.749 5.536 -1.787 -1.126 4.193 0.068 C8 #12 S1 #1 4.552 -0.119 0.061 -0.180 3.052 4.286 0.134 C8 #12 C3 #7 3.818 -0.050 0.162 -0.211 -4.875 4.095 0.067 C8 #12 C5 #9 2.785 4.094 5.987 -1.893 1.976 4.193 0.068 C9 #13 S1 #1 3.155 2.641 4.582 -1.941 3.287 4.286 0.134 C9 #13 N1 #4 3.717 -0.045 0.175 -0.220 6.903 4.015 0.066 C9 #13 C1 #5 4.662 -0.045 0.012 -0.057 -4.218 4.095 0.067 C9 #13 C6 #10 2.792 3.999 5.862 -1.864 1.972 4.193 0.068 C10 #14 S1 #1 3.762 -0.032 0.477 -0.510 0.000 4.180 0.128 C10 #14 S2 #2 3.318 0.870 2.017 -1.147 0.000 4.180 0.128 C10 #14 C3 #7 3.359 0.114 0.510 -0.396 0.000 3.961 0.068 C10 #14 C4 #8 4.645 -0.044 0.012 -0.056 0.000 4.075 0.067 H1 #15 S1 #1 3.643 -0.031 0.115 -0.146 0.000 3.929 0.044 H1 #15 S2 #2 3.549 -0.014 0.158 -0.173 0.000 3.929 0.044 H1 #15 N1 #4 2.718 0.284 0.599 -0.315 0.000 3.489 0.031 H1 #15 C1 #5 2.732 0.413 0.760 -0.347 0.000 3.633 0.027 H1 #15 C3 #7 3.345 -0.017 0.078 -0.094 0.000 3.633 0.027 H2 #16 S2 #2 4.360 -0.033 0.011 -0.045 0.000 3.929 0.044 H2 #16 N1 #4 2.644 0.422 0.798 -0.376 0.000 3.489 0.031 H2 #16 C1 #5 3.469 -0.025 0.049 -0.074 0.000 3.633 0.027 H2 #16 C3 #7 3.785 -0.026 0.016 -0.042 0.000 3.633 0.027 H3 #17 S1 #1 4.370 -0.033 0.011 -0.044 0.000 3.929 0.044 H3 #17 S2 #2 3.080 0.370 0.802 -0.432 0.000 3.929 0.044 H3 #17 N1 #4 3.399 -0.031 0.043 -0.074 0.000 3.489 0.031 H3 #17 C1 #5 2.849 0.226 0.491 -0.265 0.000 3.633 0.027 H4 #18 N1 #4 2.508 0.816 1.342 -0.526 -13.550 3.489 0.031 H4 #18 C3 #7 2.685 0.517 0.905 -0.388 6.895 3.633 0.027 H4 #18 C7 #11 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H4 #18 C8 #12 3.873 -0.024 0.019 -0.043 -1.904 3.793 0.025 H4 #18 C9 #13 3.409 -0.006 0.093 -0.099 -1.620 3.793 0.025 H5 #19 C4 #8 3.418 -0.007 0.090 -0.097 0.929 3.793 0.025 H5 #19 C8 #12 3.397 -0.004 0.097 -0.101 -1.625 3.793 0.025 H5 #19 C9 #13 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H5 #19 H4 #18 2.463 0.063 0.209 -0.145 2.229 2.970 0.022 H6 #20 C4 #8 3.898 -0.024 0.017 -0.041 1.088 3.793 0.025 H6 #20 C5 #9 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #20 C9 #13 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H6 #20 H5 #19 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H7 #21 C4 #8 3.414 -0.006 0.091 -0.098 0.930 3.793 0.025 H7 #21 C5 #9 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H7 #21 C6 #10 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H7 #21 H6 #20 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H8 #22 S1 #1 2.758 1.529 2.405 -0.875 -5.003 3.929 0.044 H8 #22 C3 #7 2.810 0.279 0.570 -0.290 6.594 3.633 0.027 H8 #22 C5 #9 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H8 #22 C6 #10 3.878 -0.024 0.019 -0.043 -1.902 3.793 0.025 H8 #22 C7 #11 3.388 -0.002 0.100 -0.103 -1.630 3.793 0.025 H8 #22 H7 #21 2.446 0.074 0.226 -0.152 2.245 2.970 0.022 C10G #23 S1 #1 3.762 -0.032 0.477 -0.510 0.000 4.180 0.128 C10G #23 S2 #2 3.318 0.870 2.017 -1.147 0.000 4.180 0.128 C10G #23 C3 #7 3.359 0.114 0.510 -0.396 0.000 3.961 0.068 C10G #23 C4 #8 4.645 -0.044 0.012 -0.056 0.000 4.075 0.067 C10G #23 H1 #15 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 C10G #23 H2 #16 2.799 0.262 0.548 -0.286 0.000 3.599 0.028 C10G #23 H3 #17 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H1G #24 S1 #1 3.643 -0.031 0.115 -0.146 0.000 3.929 0.044 H1G #24 S2 #2 3.549 -0.014 0.158 -0.173 0.000 3.929 0.044 H1G #24 N1 #4 2.718 0.284 0.599 -0.315 0.000 3.489 0.031 H1G #24 C1 #5 2.732 0.413 0.760 -0.347 0.000 3.633 0.027 H1G #24 C3 #7 3.345 -0.017 0.078 -0.094 0.000 3.633 0.027 H1G #24 C10 #14 3.484 -0.027 0.042 -0.069 0.000 3.599 0.028 H2G #25 S2 #2 4.360 -0.033 0.011 -0.045 0.000 3.929 0.044 H2G #25 N1 #4 2.644 0.422 0.798 -0.376 0.000 3.489 0.031 H2G #25 C1 #5 3.469 -0.025 0.049 -0.074 0.000 3.633 0.027 H2G #25 C3 #7 3.785 -0.026 0.016 -0.042 0.000 3.633 0.027 H2G #25 C10 #14 2.799 0.262 0.548 -0.286 0.000 3.599 0.028 H2G #25 H2 #16 2.629 0.002 0.098 -0.095 0.000 2.970 0.022 H3G #26 S1 #1 4.370 -0.033 0.011 -0.044 0.000 3.929 0.044 H3G #26 S2 #2 3.080 0.370 0.802 -0.432 0.000 3.929 0.044 H3G #26 N1 #4 3.399 -0.031 0.043 -0.074 0.000 3.489 0.031 H3G #26 C1 #5 2.849 0.226 0.491 -0.265 0.000 3.633 0.027 H3G #26 C10 #14 2.783 0.286 0.583 -0.297 0.000 3.599 0.028 H3G #26 H3 #17 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CIS,CIS-2,3-DIMETHYL-1-NITROCYCLOPROPANECARBOXYLIC ACID (FO 981051422 New Structure Name/Conformational Index: VIKVIU RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR3R C2 #2 CR3R C3 #3 CR3R C4 #4 CR C5 #5 CR C6 #6 COO N1 #7 NO2 O1 #8 O=CO O2 #9 OC=O O3 #10 O2N O4 #11 O2N H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC H6 #17 HC H7 #18 HC H8 #19 HC H9 #20 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 22 C2 #2 22 C3 #3 22 C4 #4 1 C5 #5 1 C6 #6 3 N1 #7 45 O1 #8 7 O2 #9 6 O3 #10 32 O4 #11 32 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 H6 #17 5 H7 #18 5 H8 #19 5 H9 #20 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 N1 #7 0.000 O1 #8 0.000 O2 #9 0.000 O3 #10 0.000 O4 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.165 C2 #2 -0.195 C3 #3 -0.195 C4 #4 0.095 C5 #5 0.095 C6 #6 0.720 N1 #7 0.875 O1 #8 -0.570 O2 #9 -0.650 O3 #10 -0.520 O4 #11 -0.520 H1 #12 0.100 H2 #13 0.100 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 H6 #17 0.000 H7 #18 0.000 H8 #19 0.000 H9 #20 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 2.63328 Bond Stretching 0.60117 Angle Bending 4.52646 Out-of-Plane Bending 0.01823 Stretch-Bend 0.42266 Bond Torsion Rotatable Bonds 4.01057 Ring Bonds 5.05778 Total Torsion 9.06835 Nonbonded vdW Repulsion 23.58214 vdW Attraction -16.81591 Net vdW 6.76623 Electrostatic -18.76982 RMS gradient = 3.54E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 22 22 0 1.525 1.499 0.026 0.179 3.969 C1 #1 C3 #3 22 22 0 1.526 1.499 0.027 0.195 3.969 C1 #1 C6 #6 22 3 0 1.465 1.465 0.000 0.000 4.593 C1 #1 N1 #7 22 45 0 1.468 1.452 0.016 0.075 4.311 C2 #2 C3 #3 22 22 0 1.512 1.499 0.013 0.046 3.969 C2 #2 C4 #4 22 1 0 1.491 1.482 0.009 0.025 4.286 C2 #2 H1 #12 22 5 0 1.087 1.082 0.005 0.010 5.191 C3 #3 C5 #5 22 1 0 1.491 1.482 0.009 0.027 4.286 C3 #3 H2 #13 22 5 0 1.087 1.082 0.005 0.010 5.191 C4 #4 H3 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #4 H4 #15 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #4 H5 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #5 H6 #17 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #5 H7 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C5 #5 H8 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C6 #6 O1 #8 3 7 0 1.221 1.222 -0.001 0.001 12.950 C6 #6 O2 #9 3 6 0 1.351 1.355 -0.004 0.007 5.801 N1 #7 O3 #10 45 32 0 1.237 1.233 0.004 0.012 9.420 N1 #7 O4 #11 45 32 0 1.237 1.233 0.004 0.012 9.420 O2 #9 H9 #20 6 24 0 0.981 0.981 0.000 0.000 7.403 TOTAL BOND STRAIN ENERGY = 0.6012 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 22 22 22 3 59.419 60.000 -0.581 0.001 0.171 C2 C1 #1 C6 22 22 3 0 124.520 119.252 5.268 0.505 0.861 C2 C1 #1 N1 22 22 45 0 117.270 114.380 2.890 0.183 1.022 C3 C1 #1 C6 22 22 3 0 122.957 119.252 3.705 0.252 0.861 C3 C1 #1 N1 22 22 45 0 116.937 114.380 2.557 0.144 1.022 C6 C1 #1 N1 3 22 45 0 108.590 110.033 -1.443 0.051 1.117 C1 C2 #2 C3 22 22 22 3 60.328 60.000 0.328 0.000 0.171 C1 C2 #2 C4 22 22 1 0 122.451 118.246 4.205 0.328 0.871 C1 C2 #2 H1 22 22 5 0 117.406 117.875 -0.469 0.003 0.583 C3 C2 #2 C4 22 22 1 0 122.215 118.246 3.969 0.292 0.871 C3 C2 #2 H1 22 22 5 0 116.736 117.875 -1.139 0.017 0.583 C4 C2 #2 H1 1 22 5 0 110.021 111.788 -1.767 0.042 0.604 C1 C3 #3 C2 22 22 22 3 60.253 60.000 0.253 0.000 0.171 C1 C3 #3 C5 22 22 1 0 121.634 118.246 3.388 0.214 0.871 C1 C3 #3 H2 22 22 5 0 117.763 117.875 -0.112 0.000 0.583 C2 C3 #3 C5 22 22 1 0 122.701 118.246 4.455 0.367 0.871 C2 C3 #3 H2 22 22 5 0 116.661 117.875 -1.214 0.019 0.583 C5 C3 #3 H2 1 22 5 0 110.094 111.788 -1.694 0.038 0.604 C2 C4 #4 H3 22 1 5 0 113.357 110.380 2.977 0.118 0.618 C2 C4 #4 H4 22 1 5 0 109.875 110.380 -0.505 0.003 0.618 C2 C4 #4 H5 22 1 5 0 109.869 110.380 -0.511 0.004 0.618 H3 C4 #4 H4 5 1 5 0 107.888 108.836 -0.948 0.010 0.516 H3 C4 #4 H5 5 1 5 0 107.817 108.836 -1.019 0.012 0.516 H4 C4 #4 H5 5 1 5 0 107.861 108.836 -0.975 0.011 0.516 C3 C5 #5 H6 22 1 5 0 113.317 110.380 2.937 0.114 0.618 C3 C5 #5 H7 22 1 5 0 109.805 110.380 -0.575 0.004 0.618 C3 C5 #5 H8 22 1 5 0 109.923 110.380 -0.457 0.003 0.618 H6 C5 #5 H7 5 1 5 0 107.709 108.836 -1.127 0.014 0.516 H6 C5 #5 H8 5 1 5 0 107.994 108.836 -0.842 0.008 0.516 H7 C5 #5 H8 5 1 5 0 107.924 108.836 -0.912 0.009 0.516 C1 C6 #6 O1 22 3 7 0 124.606 121.851 2.755 0.178 1.093 C1 C6 #6 O2 22 3 6 0 114.520 110.826 3.694 0.372 1.276 O1 C6 #6 O2 7 3 6 0 120.865 124.425 -3.560 0.329 1.155 C1 N1 #7 O3 22 45 32 0 116.858 117.503 -0.645 0.012 1.293 C1 N1 #7 O4 22 45 32 0 117.210 117.503 -0.293 0.002 1.293 O3 N1 #7 O4 32 45 32 0 125.921 128.036 -2.115 0.146 1.467 C6 O2 #9 H9 3 6 24 0 104.637 111.948 -7.311 0.718 0.583 TOTAL ANGLE STRAIN ENERGY = 4.5265 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 22 22 3 0 124.520 5.268 0.026 0.102 0.300 C6 C1 #1 C2 3 22 22 0 124.520 5.268 0.000 0.001 0.300 C2 C1 #1 N1 22 22 45 0 117.270 2.890 0.026 0.056 0.300 N1 C1 #1 C2 45 22 22 0 117.270 2.890 0.016 0.034 0.300 C3 C1 #1 C6 22 22 3 0 122.957 3.705 0.027 0.075 0.300 C6 C1 #1 C3 3 22 22 0 122.957 3.705 0.000 0.001 0.300 C3 C1 #1 N1 22 22 45 0 116.937 2.557 0.027 0.052 0.300 N1 C1 #1 C3 45 22 22 0 116.937 2.557 0.016 0.031 0.300 C6 C1 #1 N1 3 22 45 0 108.590 -1.443 0.000 0.000 0.300 N1 C1 #1 C6 45 22 3 0 108.590 -1.443 0.016 -0.017 0.300 C1 C2 #2 C4 22 22 1 0 122.451 4.205 0.026 0.011 0.039 C4 C2 #2 C1 1 22 22 0 122.451 4.205 0.009 0.019 0.199 C1 C2 #2 H1 22 22 5 0 117.406 -0.469 0.026 -0.003 0.108 H1 C2 #2 C1 5 22 22 0 117.406 -0.469 0.005 -0.001 0.181 C3 C2 #2 C4 22 22 1 0 122.215 3.969 0.013 0.005 0.039 C4 C2 #2 C3 1 22 22 0 122.215 3.969 0.009 0.018 0.199 C3 C2 #2 H1 22 22 5 0 116.736 -1.139 0.013 -0.004 0.108 H1 C2 #2 C3 5 22 22 0 116.736 -1.139 0.005 -0.003 0.181 C4 C2 #2 H1 1 22 5 0 110.021 -1.767 0.009 -0.003 0.067 H1 C2 #2 C4 5 22 1 0 110.021 -1.767 0.005 -0.004 0.174 C1 C3 #3 C5 22 22 1 0 121.634 3.388 0.027 0.009 0.039 C5 C3 #3 C1 1 22 22 0 121.634 3.388 0.009 0.016 0.199 C1 C3 #3 H2 22 22 5 0 117.763 -0.112 0.027 -0.001 0.108 H2 C3 #3 C1 5 22 22 0 117.763 -0.112 0.005 0.000 0.181 C2 C3 #3 C5 22 22 1 0 122.701 4.455 0.013 0.006 0.039 C5 C3 #3 C2 1 22 22 0 122.701 4.455 0.009 0.021 0.199 C2 C3 #3 H2 22 22 5 0 116.661 -1.214 0.013 -0.004 0.108 H2 C3 #3 C2 5 22 22 0 116.661 -1.214 0.005 -0.003 0.181 C5 C3 #3 H2 1 22 5 0 110.094 -1.694 0.009 -0.003 0.067 H2 C3 #3 C5 5 22 1 0 110.094 -1.694 0.005 -0.004 0.174 C2 C4 #4 H3 22 1 5 0 113.357 2.977 0.009 0.018 0.267 H3 C4 #4 C2 5 1 22 0 113.357 2.977 0.000 0.000 0.055 C2 C4 #4 H4 22 1 5 0 109.875 -0.505 0.009 -0.003 0.267 H4 C4 #4 C2 5 1 22 0 109.875 -0.505 0.002 0.000 0.055 C2 C4 #4 H5 22 1 5 0 109.869 -0.511 0.009 -0.003 0.267 H5 C4 #4 C2 5 1 22 0 109.869 -0.511 0.002 0.000 0.055 H3 C4 #4 H4 5 1 5 0 107.888 -0.948 0.000 0.000 0.115 H4 C4 #4 H3 5 1 5 0 107.888 -0.948 0.002 0.000 0.115 H3 C4 #4 H5 5 1 5 0 107.817 -1.019 0.000 0.000 0.115 H5 C4 #4 H3 5 1 5 0 107.817 -1.019 0.002 -0.001 0.115 H4 C4 #4 H5 5 1 5 0 107.861 -0.975 0.002 0.000 0.115 H5 C4 #4 H4 5 1 5 0 107.861 -0.975 0.002 0.000 0.115 C3 C5 #5 H6 22 1 5 0 113.317 2.937 0.009 0.018 0.267 H6 C5 #5 C3 5 1 22 0 113.317 2.937 0.000 0.000 0.055 C3 C5 #5 H7 22 1 5 0 109.805 -0.575 0.009 -0.004 0.267 H7 C5 #5 C3 5 1 22 0 109.805 -0.575 0.002 0.000 0.055 C3 C5 #5 H8 22 1 5 0 109.923 -0.457 0.009 -0.003 0.267 H8 C5 #5 C3 5 1 22 0 109.923 -0.457 0.002 0.000 0.055 H6 C5 #5 H7 5 1 5 0 107.709 -1.127 0.000 0.000 0.115 H7 C5 #5 H6 5 1 5 0 107.709 -1.127 0.002 -0.001 0.115 H6 C5 #5 H8 5 1 5 0 107.994 -0.842 0.000 0.000 0.115 H8 C5 #5 H6 5 1 5 0 107.994 -0.842 0.002 0.000 0.115 H7 C5 #5 H8 5 1 5 0 107.924 -0.912 0.002 0.000 0.115 H8 C5 #5 H7 5 1 5 0 107.924 -0.912 0.002 0.000 0.115 C1 C6 #6 O1 22 3 7 0 124.606 2.755 0.000 0.000 0.300 O1 C6 #6 C1 7 3 22 0 124.606 2.755 -0.001 -0.002 0.300 C1 C6 #6 O2 22 3 6 0 114.520 3.694 0.000 0.001 0.300 O2 C6 #6 C1 6 3 22 0 114.520 3.694 -0.004 -0.011 0.300 O1 C6 #6 O2 7 3 6 0 120.865 -3.560 -0.001 0.006 0.578 O2 C6 #6 O1 6 3 7 0 120.865 -3.560 -0.004 0.017 0.494 C1 N1 #7 O3 22 45 32 0 116.858 -0.645 0.016 -0.008 0.300 O3 N1 #7 C1 32 45 22 0 116.858 -0.645 0.004 -0.002 0.300 C1 N1 #7 O4 22 45 32 0 117.210 -0.293 0.016 -0.003 0.300 O4 N1 #7 C1 32 45 22 0 117.210 -0.293 0.004 -0.001 0.300 O3 N1 #7 O4 32 45 32 0 125.921 -2.115 0.004 -0.007 0.300 O4 N1 #7 O3 32 45 32 0 125.921 -2.115 0.004 -0.007 0.300 C6 O2 #9 H9 3 6 24 0 104.637 -7.311 -0.004 0.016 0.215 H9 O2 #9 C6 24 6 3 0 104.637 -7.311 0.000 0.000 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4227 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C6 O1 O2 #9 22 3 7 6 -0.937 0.003 0.130 C1 C6 O2 O1 #8 22 3 6 7 0.848 0.002 0.130 O1 C6 O2 C1 #1 7 3 6 22 -0.899 0.002 0.130 C1 N1 O3 O4 #11 22 45 32 32 -1.037 0.004 0.150 C1 N1 O4 O3 #10 22 45 32 32 1.040 0.004 0.150 O3 N1 O4 C1 #1 32 45 32 22 -1.142 0.004 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0182 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C5 22 22 22 1 0 -110.548 0.222 0.000 0.000 0.236 C1 C2 #2 C3 #3 H2 22 22 22 5 0 108.264 0.214 0.000 0.000 0.236 C1 C2 #2 C4 #4 H3 22 22 1 5 0 33.378 0.097 0.000 0.000 0.236 C1 C2 #2 C4 #4 H4 22 22 1 5 0 154.167 0.092 0.000 0.000 0.236 C1 C2 #2 C4 #4 H5 22 22 1 5 0 -87.316 0.101 0.000 0.000 0.236 C1 C3 #3 C2 #2 C4 22 22 22 1 0 111.773 0.225 0.000 0.000 0.236 C1 C3 #3 C2 #2 H1 22 22 22 5 0 -107.828 0.213 0.000 0.000 0.236 C1 C3 #3 C5 #5 H6 22 22 1 5 0 -32.501 0.103 0.000 0.000 0.236 C1 C3 #3 C5 #5 H7 22 22 1 5 0 87.983 0.106 0.000 0.000 0.236 C1 C3 #3 C5 #5 H8 22 22 1 5 0 -153.433 0.097 0.000 0.000 0.236 C1 C6 #6 O2 #9 H9 22 3 6 24 0 179.317 0.001 0.000 5.500 0.000 C2 C1 #1 C3 #3 C5 22 22 22 1 0 112.259 0.226 0.000 0.000 0.236 C2 C1 #1 C3 #3 H2 22 22 22 5 0 -106.452 0.208 0.000 0.000 0.236 C2 C1 #1 C6 #6 O1 22 22 3 7 0 -130.084 0.607 0.000 0.400 0.400 C2 C1 #1 C6 #6 O2 22 22 3 6 0 48.886 0.000 0.000 0.000 0.000 C2 C1 #1 N1 #7 O3 22 22 45 32 0 -59.836 0.000 0.000 0.000 0.000 C2 C1 #1 N1 #7 O4 22 22 45 32 0 118.998 0.000 0.000 0.000 0.000 C2 C3 #3 C1 #1 C6 22 22 22 3 0 -113.663 0.230 0.000 0.000 0.236 C2 C3 #3 C1 #1 N1 22 22 22 45 0 107.259 0.211 0.000 0.000 0.236 C2 C3 #3 C5 #5 H6 22 22 1 5 0 40.220 0.058 0.000 0.000 0.236 C2 C3 #3 C5 #5 H7 22 22 1 5 0 160.704 0.055 0.000 0.000 0.236 C2 C3 #3 C5 #5 H8 22 22 1 5 0 -80.712 0.063 0.000 0.000 0.236 C3 C1 #1 C2 #2 C4 22 22 22 1 0 -111.395 0.224 0.000 0.000 0.236 C3 C1 #1 C2 #2 H1 22 22 22 5 0 106.728 0.209 0.000 0.000 0.236 C3 C1 #1 C6 #6 O1 22 22 3 7 0 -56.940 0.284 0.000 0.400 0.400 C3 C1 #1 C6 #6 O2 22 22 3 6 0 122.030 0.000 0.000 0.000 0.000 C3 C1 #1 N1 #7 O3 22 22 45 32 0 -127.497 0.000 0.000 0.000 0.000 C3 C1 #1 N1 #7 O4 22 22 45 32 0 51.338 0.000 0.000 0.000 0.000 C3 C2 #2 C1 #1 C6 22 22 22 3 0 111.130 0.224 0.000 0.000 0.236 C3 C2 #2 C1 #1 N1 22 22 22 45 0 -106.700 0.209 0.000 0.000 0.236 C3 C2 #2 C4 #4 H3 22 22 1 5 0 -39.600 0.061 0.000 0.000 0.236 C3 C2 #2 C4 #4 H4 22 22 1 5 0 81.188 0.065 0.000 0.000 0.236 C3 C2 #2 C4 #4 H5 22 22 1 5 0 -160.294 0.057 0.000 0.000 0.236 C4 C2 #2 C1 #1 C6 1 22 22 3 0 -0.265 0.236 0.000 0.000 0.236 C4 C2 #2 C1 #1 N1 1 22 22 45 0 141.905 0.167 0.000 0.000 0.236 C4 C2 #2 C3 #3 C5 1 22 22 1 0 1.225 0.236 0.000 0.000 0.236 C4 C2 #2 C3 #3 H2 1 22 22 5 0 -139.962 0.177 0.000 0.000 0.236 C5 C3 #3 C1 #1 C6 1 22 22 3 0 -1.404 0.236 0.000 0.000 0.236 C5 C3 #3 C1 #1 N1 1 22 22 45 0 -140.482 0.174 0.000 0.000 0.236 C5 C3 #3 C2 #2 H1 1 22 22 5 0 141.624 0.168 0.000 0.000 0.236 C6 C1 #1 C2 #2 H1 3 22 22 5 0 -142.142 0.165 0.000 0.000 0.236 C6 C1 #1 C3 #3 H2 3 22 22 5 0 139.885 0.178 0.000 0.000 0.236 C6 C1 #1 N1 #7 O3 3 22 45 32 0 87.945 0.000 0.000 0.000 0.000 C6 C1 #1 N1 #7 O4 3 22 45 32 0 -93.221 0.000 0.000 0.000 0.000 N1 C1 #1 C2 #2 H1 45 22 22 5 0 0.028 0.236 0.000 0.000 0.236 N1 C1 #1 C3 #3 H2 45 22 22 5 0 0.806 0.236 0.000 0.000 0.236 N1 C1 #1 C6 #6 O1 45 22 3 7 0 85.027 0.546 0.000 0.400 0.400 N1 C1 #1 C6 #6 O2 45 22 3 6 0 -96.003 0.000 0.000 0.000 0.000 O1 C6 #6 O2 #9 H9 7 3 6 24 0 -1.671 1.609 1.662 6.152 -0.058 H1 C2 #2 C3 #3 H2 5 22 22 5 0 0.436 0.236 0.000 0.000 0.236 H1 C2 #2 C4 #4 H3 5 22 1 5 0 177.694 0.001 0.000 0.000 0.236 H1 C2 #2 C4 #4 H4 5 22 1 5 0 -61.517 0.000 0.000 0.000 0.236 H1 C2 #2 C4 #4 H5 5 22 1 5 0 57.000 0.001 0.000 0.000 0.236 H2 C3 #3 C5 #5 H6 5 22 1 5 0 -176.395 0.002 0.000 0.000 0.236 H2 C3 #3 C5 #5 H7 5 22 1 5 0 -55.912 0.003 0.000 0.000 0.236 H2 C3 #3 C5 #5 H8 5 22 1 5 0 62.672 0.001 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 9.0684 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -7.993 6.766 23.582 -16.816 -18.770 4.011 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C4 #4 3.113 0.493 1.116 -0.624 0.711 3.938 0.068 C6 #6 C4 #4 3.155 0.433 1.026 -0.593 5.314 3.961 0.068 C6 #6 C5 #5 3.106 0.561 1.218 -0.657 5.399 3.961 0.068 N1 #7 C4 #4 3.854 -0.067 0.106 -0.173 5.303 3.984 0.070 N1 #7 C5 #5 3.838 -0.066 0.112 -0.178 5.325 3.984 0.070 O1 #8 C2 #2 3.654 -0.063 0.100 -0.163 7.474 3.776 0.066 O1 #8 C3 #3 3.190 0.122 0.515 -0.393 8.544 3.776 0.066 O1 #8 C4 #4 4.157 -0.050 0.017 -0.067 -4.274 3.747 0.067 O1 #8 C5 #5 3.256 0.044 0.376 -0.332 -5.439 3.747 0.067 O1 #8 N1 #7 3.099 0.288 0.798 -0.509 -39.451 3.805 0.067 O2 #9 C2 #2 3.068 0.339 0.877 -0.538 10.126 3.799 0.067 O2 #9 C3 #3 3.602 -0.058 0.132 -0.190 8.643 3.799 0.067 O2 #9 C4 #4 3.079 0.277 0.784 -0.507 -6.553 3.771 0.068 O2 #9 C5 #5 4.085 -0.056 0.024 -0.080 -4.959 3.771 0.068 O2 #9 N1 #7 3.166 0.214 0.686 -0.471 -44.045 3.827 0.069 O3 #10 C2 #2 2.997 0.566 1.229 -0.663 8.289 3.823 0.068 O3 #10 C3 #3 3.505 -0.038 0.203 -0.241 7.104 3.823 0.068 O3 #10 C4 #4 4.114 -0.057 0.024 -0.081 -3.939 3.795 0.069 O3 #10 C6 #6 3.042 0.443 1.044 -0.601 -30.152 3.823 0.068 O3 #10 O1 #8 3.936 -0.058 0.020 -0.078 24.691 3.559 0.076 O3 #10 O2 #9 3.348 -0.057 0.183 -0.240 33.033 3.590 0.076 O4 #11 C2 #2 3.458 -0.024 0.239 -0.263 7.199 3.823 0.068 O4 #11 C3 #3 2.935 0.771 1.528 -0.757 8.460 3.823 0.068 O4 #11 C5 #5 4.060 -0.060 0.029 -0.089 -3.991 3.795 0.069 O4 #11 C6 #6 3.093 0.332 0.873 -0.541 -29.672 3.823 0.068 O4 #11 O1 #8 3.396 -0.069 0.137 -0.206 28.560 3.559 0.076 O4 #11 O2 #9 4.123 -0.049 0.012 -0.061 26.895 3.590 0.076 H1 #12 C5 #5 3.508 -0.027 0.039 -0.066 0.665 3.599 0.028 H1 #12 C6 #6 3.519 -0.026 0.041 -0.068 5.025 3.633 0.027 H1 #12 N1 #7 2.719 0.501 0.885 -0.384 7.870 3.667 0.028 H1 #12 O3 #10 2.856 0.058 0.259 -0.202 -5.943 3.368 0.034 H1 #12 O4 #11 3.613 -0.030 0.014 -0.043 -4.714 3.368 0.034 H2 #13 C4 #4 3.496 -0.027 0.041 -0.068 0.667 3.599 0.028 H2 #13 C6 #6 3.500 -0.026 0.044 -0.070 5.051 3.633 0.027 H2 #13 N1 #7 2.719 0.500 0.884 -0.384 7.869 3.667 0.028 H2 #13 O3 #10 3.692 -0.027 0.010 -0.038 -4.614 3.368 0.034 H2 #13 O4 #11 2.755 0.135 0.389 -0.254 -6.156 3.368 0.034 H2 #13 H1 #12 2.489 0.050 0.186 -0.136 0.981 2.970 0.022 H3 #14 C1 #1 2.833 0.247 0.522 -0.275 0.000 3.633 0.027 H3 #14 C3 #3 2.850 0.226 0.491 -0.265 0.000 3.633 0.027 H3 #14 C5 #5 2.868 0.178 0.423 -0.245 0.000 3.599 0.028 H3 #14 C6 #6 2.869 0.202 0.456 -0.254 0.000 3.633 0.027 H3 #14 O2 #9 2.757 0.105 0.343 -0.239 0.000 3.325 0.035 H3 #14 H1 #12 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H4 #15 C1 #1 3.505 -0.026 0.043 -0.069 0.000 3.633 0.027 H4 #15 C3 #3 3.069 0.052 0.216 -0.165 0.000 3.633 0.027 H4 #15 C5 #5 3.369 -0.022 0.064 -0.086 0.000 3.599 0.028 H4 #15 H1 #12 2.469 0.060 0.203 -0.143 0.000 2.970 0.022 H5 #16 C1 #1 3.127 0.028 0.174 -0.146 0.000 3.633 0.027 H5 #16 C3 #3 3.507 -0.026 0.043 -0.069 0.000 3.633 0.027 H5 #16 C6 #6 3.493 -0.026 0.045 -0.071 0.000 3.633 0.027 H5 #16 O2 #9 3.015 -0.014 0.120 -0.133 0.000 3.325 0.035 H5 #16 H1 #12 2.440 0.078 0.232 -0.155 0.000 2.970 0.022 H6 #17 C1 #1 2.814 0.273 0.561 -0.288 0.000 3.633 0.027 H6 #17 C2 #2 2.862 0.211 0.470 -0.258 0.000 3.633 0.027 H6 #17 C4 #4 2.889 0.157 0.391 -0.234 0.000 3.599 0.028 H6 #17 C6 #6 2.805 0.286 0.579 -0.293 0.000 3.633 0.027 H6 #17 O1 #8 2.906 0.003 0.162 -0.159 0.000 3.280 0.036 H6 #17 O2 #9 3.567 -0.030 0.014 -0.045 0.000 3.325 0.035 H6 #17 H2 #13 3.062 -0.021 0.015 -0.035 0.000 2.970 0.022 H6 #17 H3 #14 2.278 0.247 0.487 -0.240 0.000 2.970 0.022 H7 #18 C1 #1 3.122 0.030 0.177 -0.147 0.000 3.633 0.027 H7 #18 C2 #2 3.512 -0.026 0.042 -0.069 0.000 3.633 0.027 H7 #18 C6 #6 3.439 -0.024 0.055 -0.079 0.000 3.633 0.027 H7 #18 O1 #8 3.225 -0.036 0.045 -0.081 0.000 3.280 0.036 H7 #18 H2 #13 2.434 0.082 0.239 -0.157 0.000 2.970 0.022 H8 #19 C1 #1 3.498 -0.026 0.044 -0.070 0.000 3.633 0.027 H8 #19 C2 #2 3.073 0.050 0.213 -0.163 0.000 3.633 0.027 H8 #19 C4 #4 3.348 -0.020 0.070 -0.090 0.000 3.599 0.028 H8 #19 H2 #13 2.479 0.055 0.195 -0.140 0.000 2.970 0.022 H9 #20 C1 #1 3.175 -0.031 0.053 -0.084 6.372 3.299 0.033 H9 #20 O1 #8 2.228 -0.009 0.060 -0.069 -31.163 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 11-BROMO-11-NITROPENTACYCLO(5.4.0.0-2,6-.0-3,10-.0-5,9-)UND 981051422 New Structure Name/Conformational Index: VIKYAP RING 1 HAS 5 SUBRINGS SUBRING 2 IS A 4-MEMBERED RING SUBRING 1 has 0 PI electrons SUBRING 3 has 0 PI electrons SUBRING 4 has 0 PI electrons SUBRING 5 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CR4R C3 #3 CR4R C4 #4 C=OR C5 #5 CR C6 #6 CR C7 #7 CR C8 #8 CR4R C9 #9 CR4R C10 #10 CR C11 #11 CR BR1 #12 BR N1 #13 NO2 O1 #14 O2N O2 #15 O2N O3 #16 O=CR H1 #17 HC H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 20 C3 #3 20 C4 #4 3 C5 #5 1 C6 #6 1 C7 #7 1 C8 #8 20 C9 #9 20 C10 #10 1 C11 #11 1 BR1 #12 13 N1 #13 45 O1 #14 32 O2 #15 32 O3 #16 7 H1 #17 5 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 BR1 #12 0.000 N1 #13 0.000 O1 #14 0.000 O2 #15 0.000 O3 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.470 C2 #2 0.000 C3 #3 0.053 C4 #4 0.456 C5 #5 0.061 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 BR1 #12 -0.230 N1 #13 0.800 O1 #14 -0.520 O2 #15 -0.520 O3 #16 -0.570 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 87.86546 Bond Stretching 7.12562 Angle Bending 41.30516 Out-of-Plane Bending 0.01986 Stretch-Bend -3.98826 Bond Torsion Rotatable Bonds 0.29570 Ring Bonds 11.61250 Total Torsion 11.90820 Nonbonded vdW Repulsion 55.51496 vdW Attraction -36.17644 Net vdW 19.33852 Electrostatic 12.15636 RMS gradient = 3.80E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 20 0 1.535 1.504 0.031 0.303 4.650 C1 #1 C6 #6 1 1 0 1.543 1.508 0.035 0.346 4.258 C1 #1 BR1 #12 1 13 0 1.959 1.949 0.010 0.018 2.529 C1 #1 N1 #13 1 45 0 1.509 1.480 0.029 0.220 3.844 C2 #2 C3 #3 20 20 0 1.578 1.526 0.052 0.644 3.663 C2 #2 C8 #8 20 20 0 1.553 1.526 0.027 0.188 3.663 C2 #2 H1 #17 20 5 0 1.094 1.093 0.001 0.000 4.852 C3 #3 C4 #4 20 3 0 1.579 1.530 0.049 0.523 3.298 C3 #3 C9 #9 20 20 0 1.549 1.526 0.023 0.131 3.663 C3 #3 H2 #18 20 5 0 1.091 1.093 -0.002 0.001 4.852 C4 #4 C5 #5 3 1 0 1.516 1.492 0.024 0.159 4.190 C4 #4 O3 #16 3 7 0 1.216 1.222 -0.006 0.033 12.950 C5 #5 C6 #6 1 1 0 1.583 1.508 0.075 1.504 4.258 C5 #5 C10 #10 1 1 0 1.559 1.508 0.051 0.731 4.258 C5 #5 H3 #19 1 5 0 1.091 1.093 -0.002 0.001 4.766 C6 #6 C7 #7 1 1 0 1.560 1.508 0.052 0.737 4.258 C6 #6 H4 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #7 C8 #8 1 20 0 1.550 1.504 0.046 0.635 4.650 C7 #7 C11 #11 1 1 0 1.516 1.508 0.008 0.019 4.258 C7 #7 H5 #21 1 5 0 1.092 1.093 -0.001 0.000 4.766 C8 #8 C9 #9 20 20 0 1.533 1.526 0.007 0.014 3.663 C8 #8 H6 #22 20 5 0 1.092 1.093 -0.001 0.001 4.852 C9 #9 C10 #10 20 1 0 1.558 1.504 0.054 0.863 4.650 C9 #9 H7 #23 20 5 0 1.091 1.093 -0.002 0.001 4.852 C10 #10 C11 #11 1 1 0 1.513 1.508 0.005 0.007 4.258 C10 #10 H8 #24 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #11 H9 #25 1 5 0 1.094 1.093 0.001 0.000 4.766 C11 #11 H10 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 N1 #13 O1 #14 45 32 0 1.239 1.233 0.006 0.022 9.420 N1 #13 O2 #15 45 32 0 1.238 1.233 0.005 0.020 9.420 TOTAL BOND STRAIN ENERGY = 7.1256 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 20 1 1 0 102.087 108.659 -6.572 1.011 1.021 C2 C1 #1 BR1 20 1 13 0 110.473 106.534 3.939 0.359 1.084 C2 C1 #1 N1 20 1 45 0 114.677 106.335 8.342 1.679 1.169 C6 C1 #1 BR1 1 1 13 0 112.414 106.820 5.594 0.711 1.078 C6 C1 #1 N1 1 1 45 0 113.790 105.028 8.762 1.892 1.197 BR1 C1 #1 N1 13 1 45 0 103.694 101.383 2.311 0.150 1.305 C1 C2 #2 C3 1 20 20 0 113.211 113.313 -0.102 0.000 0.502 C1 C2 #2 C8 1 20 20 0 102.750 113.313 -10.563 1.318 0.502 C1 C2 #2 H1 1 20 5 0 117.993 114.057 3.936 0.138 0.417 C3 C2 #2 C8 20 20 20 4 89.041 90.294 -1.253 0.040 1.149 C3 C2 #2 H1 20 20 5 0 114.042 113.940 0.102 0.000 0.564 C8 C2 #2 H1 20 20 5 0 115.720 113.940 1.780 0.039 0.564 C2 C3 #3 C4 20 20 3 0 112.221 118.273 -6.052 0.711 0.849 C2 C3 #3 C9 20 20 20 4 89.295 90.294 -0.999 0.025 1.149 C2 C3 #3 H2 20 20 5 0 116.157 113.940 2.217 0.060 0.564 C4 C3 #3 C9 3 20 20 0 103.515 118.273 -14.758 4.471 0.849 C4 C3 #3 H2 3 20 5 0 116.205 112.989 3.216 0.138 0.624 C9 C3 #3 H2 20 20 5 0 115.802 113.940 1.862 0.042 0.564 C3 C4 #4 C5 20 3 1 0 102.883 120.312 -17.429 6.200 0.830 C3 C4 #4 O3 20 3 7 0 131.614 129.492 2.122 0.069 0.713 C5 C4 #4 O3 1 3 7 0 125.484 124.410 1.074 0.024 0.938 C4 C5 #5 C6 3 1 1 0 111.497 107.517 3.980 0.262 0.777 C4 C5 #5 C10 3 1 1 0 99.448 107.517 -8.069 1.171 0.777 C4 C5 #5 H3 3 1 5 0 114.303 108.385 5.918 0.478 0.650 C6 C5 #5 C10 1 1 1 0 102.240 109.608 -7.368 1.065 0.851 C6 C5 #5 H3 1 1 5 0 113.897 110.549 3.348 0.153 0.636 C10 C5 #5 H3 1 1 5 0 113.954 110.549 3.405 0.158 0.636 C1 C6 #6 C5 1 1 1 0 114.587 109.608 4.979 0.446 0.851 C1 C6 #6 C7 1 1 1 0 101.387 109.608 -8.221 1.333 0.851 C1 C6 #6 H4 1 1 5 0 115.294 110.549 4.745 0.303 0.636 C5 C6 #6 C7 1 1 1 0 101.074 109.608 -8.534 1.439 0.851 C5 C6 #6 H4 1 1 5 0 111.092 110.549 0.543 0.004 0.636 C7 C6 #6 H4 1 1 5 0 112.048 110.549 1.499 0.031 0.636 C6 C7 #7 C8 1 1 20 0 101.244 108.659 -7.415 1.294 1.021 C6 C7 #7 C11 1 1 1 0 105.655 109.608 -3.953 0.300 0.851 C6 C7 #7 H5 1 1 5 0 115.096 110.549 4.547 0.279 0.636 C8 C7 #7 C11 20 1 1 0 104.412 108.659 -4.247 0.416 1.021 C8 C7 #7 H5 20 1 5 0 113.873 111.000 2.873 0.125 0.706 C11 C7 #7 H5 1 1 5 0 115.063 110.549 4.514 0.275 0.636 C2 C8 #8 C7 20 20 1 0 108.424 113.313 -4.889 0.272 0.502 C2 C8 #8 C9 20 20 20 4 90.777 90.294 0.483 0.006 1.149 C2 C8 #8 H6 20 20 5 0 117.622 113.940 3.682 0.163 0.564 C7 C8 #8 C9 1 20 20 0 102.405 113.313 -10.908 1.409 0.502 C7 C8 #8 H6 1 20 5 0 117.547 114.057 3.490 0.109 0.417 C9 C8 #8 H6 20 20 5 0 116.080 113.940 2.140 0.056 0.564 C3 C9 #9 C8 20 20 20 4 90.859 90.294 0.565 0.008 1.149 C3 C9 #9 C10 20 20 1 0 105.605 113.313 -7.708 0.689 0.502 C3 C9 #9 H7 20 20 5 0 118.197 113.940 4.257 0.217 0.564 C8 C9 #9 C10 20 20 1 0 102.938 113.313 -10.375 1.270 0.502 C8 C9 #9 H7 20 20 5 0 116.912 113.940 2.972 0.107 0.564 C10 C9 #9 H7 1 20 5 0 118.145 114.057 4.088 0.148 0.417 C5 C10 #10 C9 1 1 20 0 104.009 108.659 -4.650 0.500 1.021 C5 C10 #10 C11 1 1 1 0 103.766 109.608 -5.842 0.663 0.851 C5 C10 #10 H8 1 1 5 0 114.386 110.549 3.837 0.200 0.636 C9 C10 #10 C11 20 1 1 0 103.253 108.659 -5.406 0.679 1.021 C9 C10 #10 H8 20 1 5 0 113.402 111.000 2.402 0.088 0.706 C11 C10 #10 H8 1 1 5 0 116.548 110.549 5.999 0.481 0.636 C7 C11 #11 C10 1 1 1 0 94.019 109.608 -15.589 5.027 0.851 C7 C11 #11 H9 1 1 5 0 113.184 110.549 2.635 0.095 0.636 C7 C11 #11 H10 1 1 5 0 112.496 110.549 1.947 0.052 0.636 C10 C11 #11 H9 1 1 5 0 113.332 110.549 2.783 0.106 0.636 C10 C11 #11 H10 1 1 5 0 112.605 110.549 2.056 0.058 0.636 H9 C11 #11 H10 5 1 5 0 110.391 108.836 1.555 0.027 0.516 C1 N1 #13 O1 1 45 32 0 117.191 118.182 -0.991 0.027 1.260 C1 N1 #13 O2 1 45 32 0 117.345 118.182 -0.837 0.019 1.260 O1 N1 #13 O2 32 45 32 0 125.461 128.036 -2.575 0.217 1.467 TOTAL ANGLE STRAIN ENERGY = 41.3052 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 20 1 1 0 102.087 -6.572 0.031 -0.154 0.300 C6 C1 #1 C2 1 1 20 0 102.087 -6.572 0.035 -0.172 0.300 C2 C1 #1 BR1 20 1 13 0 110.473 3.939 0.031 0.092 0.300 BR1 C1 #1 C2 13 1 20 0 110.473 3.939 0.010 0.050 0.500 C2 C1 #1 N1 20 1 45 0 114.677 8.342 0.031 0.195 0.300 N1 C1 #1 C2 45 1 20 0 114.677 8.342 0.029 0.182 0.300 C6 C1 #1 BR1 1 1 13 0 112.414 5.594 0.035 0.147 0.300 BR1 C1 #1 C6 13 1 1 0 112.414 5.594 0.010 0.070 0.500 C6 C1 #1 N1 1 1 45 0 113.790 8.762 0.035 0.230 0.300 N1 C1 #1 C6 45 1 1 0 113.790 8.762 0.029 0.192 0.300 BR1 C1 #1 N1 13 1 45 0 103.694 2.311 0.010 0.029 0.500 N1 C1 #1 BR1 45 1 13 0 103.694 2.311 0.029 0.051 0.300 C1 C2 #2 C3 1 20 20 0 113.211 -0.102 0.031 -0.001 0.179 C3 C2 #2 C1 20 20 1 0 113.211 -0.102 0.052 0.000 0.004 C1 C2 #2 C8 1 20 20 0 102.750 -10.563 0.031 -0.147 0.179 C8 C2 #2 C1 20 20 1 0 102.750 -10.563 0.027 -0.003 0.004 C1 C2 #2 H1 1 20 5 0 117.993 3.936 0.031 0.089 0.290 H1 C2 #2 C1 5 20 1 0 117.993 3.936 0.001 0.001 0.098 C3 C2 #2 C8 20 20 20 4 89.041 -1.253 0.052 -0.046 0.283 C8 C2 #2 C3 20 20 20 4 89.041 -1.253 0.027 -0.024 0.283 C3 C2 #2 H1 20 20 5 0 114.042 0.102 0.052 0.001 0.079 H1 C2 #2 C3 5 20 20 0 114.042 0.102 0.001 0.000 0.101 C8 C2 #2 H1 20 20 5 0 115.720 1.780 0.027 0.010 0.079 H1 C2 #2 C8 5 20 20 0 115.720 1.780 0.001 0.000 0.101 C2 C3 #3 C4 20 20 3 0 112.221 -6.052 0.052 -0.237 0.300 C4 C3 #3 C2 3 20 20 0 112.221 -6.052 0.049 -0.225 0.300 C2 C3 #3 C9 20 20 20 4 89.295 -0.999 0.052 -0.037 0.283 C9 C3 #3 C2 20 20 20 4 89.295 -0.999 0.023 -0.016 0.283 C2 C3 #3 H2 20 20 5 0 116.157 2.217 0.052 0.023 0.079 H2 C3 #3 C2 5 20 20 0 116.157 2.217 -0.002 -0.001 0.101 C4 C3 #3 C9 3 20 20 0 103.515 -14.758 0.049 -0.548 0.300 C9 C3 #3 C4 20 20 3 0 103.515 -14.758 0.023 -0.254 0.300 C4 C3 #3 H2 3 20 5 0 116.205 3.216 0.049 -0.020 -0.049 H2 C3 #3 C4 5 20 3 0 116.205 3.216 -0.002 -0.003 0.171 C9 C3 #3 H2 20 20 5 0 115.802 1.862 0.023 0.008 0.079 H2 C3 #3 C9 5 20 20 0 115.802 1.862 -0.002 -0.001 0.101 C3 C4 #4 C5 20 3 1 0 102.883 -17.429 0.049 -0.647 0.300 C5 C4 #4 C3 1 3 20 0 102.883 -17.429 0.024 -0.309 0.300 C3 C4 #4 O3 20 3 7 0 131.614 2.122 0.049 -0.048 -0.181 O3 C4 #4 C3 7 3 20 0 131.614 2.122 -0.006 -0.027 0.865 C5 C4 #4 O3 1 3 7 0 125.484 1.074 0.024 0.010 0.154 O3 C4 #4 C5 7 3 1 0 125.484 1.074 -0.006 -0.014 0.856 C4 C5 #5 C6 3 1 1 0 111.497 3.980 0.024 0.022 0.092 C6 C5 #5 C4 1 1 3 0 111.497 3.980 0.075 0.159 0.211 C4 C5 #5 C10 3 1 1 0 99.448 -8.069 0.024 -0.044 0.092 C10 C5 #5 C4 1 1 3 0 99.448 -8.069 0.051 -0.220 0.211 C4 C5 #5 H3 3 1 5 0 114.303 5.918 0.024 0.055 0.157 H3 C5 #5 C4 5 1 3 0 114.303 5.918 -0.002 -0.003 0.115 C6 C5 #5 C10 1 1 1 0 102.240 -7.368 0.075 -0.288 0.206 C10 C5 #5 C6 1 1 1 0 102.240 -7.368 0.051 -0.196 0.206 C6 C5 #5 H3 1 1 5 0 113.897 3.348 0.075 0.144 0.227 H3 C5 #5 C6 5 1 1 0 113.897 3.348 -0.002 -0.001 0.070 C10 C5 #5 H3 1 1 5 0 113.954 3.405 0.051 0.100 0.227 H3 C5 #5 C10 5 1 1 0 113.954 3.405 -0.002 -0.001 0.070 C1 C6 #6 C5 1 1 1 0 114.587 4.979 0.035 0.090 0.206 C5 C6 #6 C1 1 1 1 0 114.587 4.979 0.075 0.194 0.206 C1 C6 #6 C7 1 1 1 0 101.387 -8.221 0.035 -0.148 0.206 C7 C6 #6 C1 1 1 1 0 101.387 -8.221 0.052 -0.220 0.206 C1 C6 #6 H4 1 1 5 0 115.294 4.745 0.035 0.094 0.227 H4 C6 #6 C1 5 1 1 0 115.294 4.745 0.002 0.002 0.070 C5 C6 #6 C7 1 1 1 0 101.074 -8.534 0.075 -0.333 0.206 C7 C6 #6 C5 1 1 1 0 101.074 -8.534 0.052 -0.228 0.206 C5 C6 #6 H4 1 1 5 0 111.092 0.543 0.075 0.023 0.227 H4 C6 #6 C5 5 1 1 0 111.092 0.543 0.002 0.000 0.070 C7 C6 #6 H4 1 1 5 0 112.048 1.499 0.052 0.044 0.227 H4 C6 #6 C7 5 1 1 0 112.048 1.499 0.002 0.000 0.070 C6 C7 #7 C8 1 1 20 0 101.244 -7.415 0.052 -0.288 0.300 C8 C7 #7 C6 20 1 1 0 101.244 -7.415 0.046 -0.255 0.300 C6 C7 #7 C11 1 1 1 0 105.655 -3.953 0.052 -0.106 0.206 C11 C7 #7 C6 1 1 1 0 105.655 -3.953 0.008 -0.016 0.206 C6 C7 #7 H5 1 1 5 0 115.096 4.547 0.052 0.134 0.227 H5 C7 #7 C6 5 1 1 0 115.096 4.547 -0.001 -0.001 0.070 C8 C7 #7 C11 20 1 1 0 104.412 -4.247 0.046 -0.146 0.300 C11 C7 #7 C8 1 1 20 0 104.412 -4.247 0.008 -0.025 0.300 C8 C7 #7 H5 20 1 5 0 113.873 2.873 0.046 0.108 0.327 H5 C7 #7 C8 5 1 20 0 113.873 2.873 -0.001 -0.001 0.069 C11 C7 #7 H5 1 1 5 0 115.063 4.514 0.008 0.020 0.227 H5 C7 #7 C11 5 1 1 0 115.063 4.514 -0.001 -0.001 0.070 C2 C8 #8 C7 20 20 1 0 108.424 -4.889 0.027 -0.001 0.004 C7 C8 #8 C2 1 20 20 0 108.424 -4.889 0.046 -0.100 0.179 C2 C8 #8 C9 20 20 20 4 90.777 0.483 0.027 0.009 0.283 C9 C8 #8 C2 20 20 20 4 90.777 0.483 0.007 0.003 0.283 C2 C8 #8 H6 20 20 5 0 117.622 3.682 0.027 0.020 0.079 H6 C8 #8 C2 5 20 20 0 117.622 3.682 -0.001 -0.001 0.101 C7 C8 #8 C9 1 20 20 0 102.405 -10.908 0.046 -0.224 0.179 C9 C8 #8 C7 20 20 1 0 102.405 -10.908 0.007 -0.001 0.004 C7 C8 #8 H6 1 20 5 0 117.547 3.490 0.046 0.116 0.290 H6 C8 #8 C7 5 20 1 0 117.547 3.490 -0.001 -0.001 0.098 C9 C8 #8 H6 20 20 5 0 116.080 2.140 0.007 0.003 0.079 H6 C8 #8 C9 5 20 20 0 116.080 2.140 -0.001 -0.001 0.101 C3 C9 #9 C8 20 20 20 4 90.859 0.565 0.023 0.009 0.283 C8 C9 #9 C3 20 20 20 4 90.859 0.565 0.007 0.003 0.283 C3 C9 #9 C10 20 20 1 0 105.605 -7.708 0.023 -0.002 0.004 C10 C9 #9 C3 1 20 20 0 105.605 -7.708 0.054 -0.186 0.179 C3 C9 #9 H7 20 20 5 0 118.197 4.257 0.023 0.019 0.079 H7 C9 #9 C3 5 20 20 0 118.197 4.257 -0.002 -0.002 0.101 C8 C9 #9 C10 20 20 1 0 102.938 -10.375 0.007 -0.001 0.004 C10 C9 #9 C8 1 20 20 0 102.938 -10.375 0.054 -0.250 0.179 C8 C9 #9 H7 20 20 5 0 116.912 2.972 0.007 0.004 0.079 H7 C9 #9 C8 5 20 20 0 116.912 2.972 -0.002 -0.001 0.101 C10 C9 #9 H7 1 20 5 0 118.145 4.088 0.054 0.159 0.290 H7 C9 #9 C10 5 20 1 0 118.145 4.088 -0.002 -0.002 0.098 C5 C10 #10 C9 1 1 20 0 104.009 -4.650 0.051 -0.180 0.300 C9 C10 #10 C5 20 1 1 0 104.009 -4.650 0.054 -0.188 0.300 C5 C10 #10 C11 1 1 1 0 103.766 -5.842 0.051 -0.155 0.206 C11 C10 #10 C5 1 1 1 0 103.766 -5.842 0.005 -0.014 0.206 C5 C10 #10 H8 1 1 5 0 114.386 3.837 0.051 0.112 0.227 H8 C10 #10 C5 5 1 1 0 114.386 3.837 0.000 0.000 0.070 C9 C10 #10 C11 20 1 1 0 103.253 -5.406 0.054 -0.218 0.300 C11 C10 #10 C9 1 1 20 0 103.253 -5.406 0.005 -0.019 0.300 C9 C10 #10 H8 20 1 5 0 113.402 2.402 0.054 0.106 0.327 H8 C10 #10 C9 5 1 20 0 113.402 2.402 0.000 0.000 0.069 C11 C10 #10 H8 1 1 5 0 116.548 5.999 0.005 0.016 0.227 H8 C10 #10 C11 5 1 1 0 116.548 5.999 0.000 -0.001 0.070 C7 C11 #11 C10 1 1 1 0 94.019 -15.589 0.008 -0.064 0.206 C10 C11 #11 C7 1 1 1 0 94.019 -15.589 0.005 -0.038 0.206 C7 C11 #11 H9 1 1 5 0 113.184 2.635 0.008 0.012 0.227 H9 C11 #11 C7 5 1 1 0 113.184 2.635 0.001 0.000 0.070 C7 C11 #11 H10 1 1 5 0 112.496 1.947 0.008 0.009 0.227 H10 C11 #11 C7 5 1 1 0 112.496 1.947 0.002 0.001 0.070 C10 C11 #11 H9 1 1 5 0 113.332 2.783 0.005 0.007 0.227 H9 C11 #11 C10 5 1 1 0 113.332 2.783 0.001 0.000 0.070 C10 C11 #11 H10 1 1 5 0 112.605 2.056 0.005 0.005 0.227 H10 C11 #11 C10 5 1 1 0 112.605 2.056 0.002 0.001 0.070 H9 C11 #11 H10 5 1 5 0 110.391 1.555 0.001 0.000 0.115 H10 C11 #11 H9 5 1 5 0 110.391 1.555 0.002 0.001 0.115 C1 N1 #13 O1 1 45 32 0 117.191 -0.991 0.029 -0.022 0.300 O1 N1 #13 C1 32 45 1 0 117.191 -0.991 0.006 -0.004 0.300 C1 N1 #13 O2 1 45 32 0 117.345 -0.837 0.029 -0.018 0.300 O2 N1 #13 C1 32 45 1 0 117.345 -0.837 0.005 -0.003 0.300 O1 N1 #13 O2 32 45 32 0 125.461 -2.575 0.006 -0.011 0.300 O2 N1 #13 O1 32 45 32 0 125.461 -2.575 0.005 -0.011 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -3.9883 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C3 C4 C5 O3 #16 20 3 1 7 -1.145 0.004 0.146 C3 C4 O3 C5 #5 20 3 7 1 1.493 0.007 0.146 C5 C4 O3 C3 #3 1 3 7 20 -1.371 0.006 0.146 C1 N1 O1 O2 #15 1 45 32 32 0.489 0.001 0.150 C1 N1 O2 O1 #14 1 45 32 32 -0.490 0.001 0.150 O1 N1 O2 C1 #1 32 45 32 1 0.534 0.001 0.150 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0199 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 1 20 20 3 0 -0.389 0.200 0.000 0.000 0.200 C1 C2 #2 C3 #3 C9 1 20 20 20 0 -104.714 0.035 -0.063 -0.064 0.140 C1 C2 #2 C3 #3 H2 1 20 20 5 0 136.672 0.332 0.067 0.081 0.347 C1 C2 #2 C8 #8 C7 1 20 20 1 5 11.500 0.215 0.000 0.000 0.236 C1 C2 #2 C8 #8 C9 1 20 20 20 0 114.854 0.067 -0.063 -0.064 0.140 C1 C2 #2 C8 #8 H6 1 20 20 5 0 -124.926 0.410 0.067 0.081 0.347 C1 C6 #6 C5 #5 C4 1 1 1 3 0 -0.562 0.209 0.066 -0.156 0.143 C1 C6 #6 C5 #5 C10 1 1 1 1 0 104.863 0.957 0.103 0.681 0.332 C1 C6 #6 C5 #5 H3 1 1 1 5 0 -131.734 -0.004 0.639 -0.630 0.264 C1 C6 #6 C7 #7 C8 1 1 1 20 5 -41.023 0.172 0.200 -0.800 1.500 C1 C6 #6 C7 #7 C11 1 1 1 1 0 -149.641 0.350 0.103 0.681 0.332 C1 C6 #6 C7 #7 H5 1 1 1 5 0 82.258 -0.176 0.639 -0.630 0.264 C2 C1 #1 C6 #6 C5 20 1 1 1 0 -58.289 0.001 0.000 0.000 0.300 C2 C1 #1 C6 #6 C7 20 1 1 1 5 49.628 -0.192 0.200 -0.800 1.500 C2 C1 #1 C6 #6 H4 20 1 1 5 0 170.873 0.017 0.000 0.000 0.300 C2 C1 #1 N1 #13 O1 20 1 45 32 0 -29.592 0.051 0.000 0.000 0.100 C2 C1 #1 N1 #13 O2 20 1 45 32 0 150.959 0.047 0.000 0.000 0.100 C2 C3 #3 C4 #4 C5 20 20 3 1 0 -59.100 0.000 0.000 0.000 -0.300 C2 C3 #3 C4 #4 O3 20 20 3 7 0 119.368 0.000 0.000 0.000 0.000 C2 C3 #3 C9 #9 C8 20 20 20 20 4 1.257 0.000 0.000 0.000 0.000 C2 C3 #3 C9 #9 C10 20 20 20 1 0 104.948 0.036 -0.063 -0.064 0.140 C2 C3 #3 C9 #9 H7 20 20 20 5 0 -120.187 0.293 -0.057 0.000 0.307 C2 C8 #8 C7 #7 C6 20 20 1 1 5 18.300 0.276 0.000 0.000 0.350 C2 C8 #8 C7 #7 C11 20 20 1 1 0 127.882 0.335 0.000 0.000 0.350 C2 C8 #8 C7 #7 H5 20 20 1 5 0 -105.816 0.313 0.000 0.000 0.361 C2 C8 #8 C9 #9 C3 20 20 20 20 4 -1.277 0.000 0.000 0.000 0.000 C2 C8 #8 C9 #9 C10 20 20 20 1 0 -107.506 0.045 -0.063 -0.064 0.140 C2 C8 #8 C9 #9 H7 20 20 20 5 0 121.241 0.293 -0.057 0.000 0.307 C3 C2 #2 C1 #1 C6 20 20 1 1 0 57.260 0.002 0.000 0.000 0.350 C3 C2 #2 C1 #1 BR1 20 20 1 13 0 177.008 0.002 0.000 0.000 0.350 C3 C2 #2 C1 #1 N1 20 20 1 45 0 -66.271 0.009 0.000 0.000 0.350 C3 C2 #2 C8 #8 C7 20 20 20 1 0 -102.100 0.025 -0.063 -0.064 0.140 C3 C2 #2 C8 #8 C9 20 20 20 20 4 1.254 0.000 0.000 0.000 0.000 C3 C2 #2 C8 #8 H6 20 20 20 5 0 121.474 0.293 -0.057 0.000 0.307 C3 C4 #4 C5 #5 C6 20 3 1 1 0 58.509 0.001 0.000 0.000 0.550 C3 C4 #4 C5 #5 C10 20 3 1 1 5 -48.741 0.000 0.000 0.000 0.000 C3 C4 #4 C5 #5 H3 20 3 1 5 0 -170.527 0.033 0.000 0.000 0.550 C3 C9 #9 C8 #8 C7 20 20 20 1 0 107.786 0.046 -0.063 -0.064 0.140 C3 C9 #9 C8 #8 H6 20 20 20 5 0 -122.803 0.292 -0.057 0.000 0.307 C3 C9 #9 C10 #10 C5 20 20 1 1 5 -21.956 0.247 0.000 0.000 0.350 C3 C9 #9 C10 #10 C11 20 20 1 1 0 -130.058 0.326 0.000 0.000 0.350 C3 C9 #9 C10 #10 H8 20 20 1 5 0 102.910 0.293 0.000 0.000 0.361 C4 C3 #3 C2 #2 C8 3 20 20 20 0 103.085 0.000 0.000 0.000 0.000 C4 C3 #3 C2 #2 H1 3 20 20 5 0 -139.024 0.064 0.000 0.000 0.083 C4 C3 #3 C9 #9 C8 3 20 20 20 0 -111.450 0.000 0.000 0.000 0.000 C4 C3 #3 C9 #9 C10 3 20 20 1 5 -7.759 0.226 0.000 0.000 0.236 C4 C3 #3 C9 #9 H7 3 20 20 5 0 127.106 0.080 0.000 0.000 0.083 C4 C5 #5 C6 #6 C7 3 1 1 1 0 -108.669 0.013 0.066 -0.156 0.143 C4 C5 #5 C6 #6 H4 3 1 1 5 0 132.288 -0.010 -0.256 0.058 0.000 C4 C5 #5 C10 #10 C9 3 1 1 20 5 43.865 0.040 0.200 -0.800 1.500 C4 C5 #5 C10 #10 C11 3 1 1 1 0 151.587 0.034 0.066 -0.156 0.143 C4 C5 #5 C10 #10 H8 3 1 1 5 0 -80.367 -0.093 -0.256 0.058 0.000 C5 C4 #4 C3 #3 C9 1 3 20 20 5 35.747 0.000 0.000 0.000 0.000 C5 C4 #4 C3 #3 H2 1 3 20 5 0 163.862 -0.050 0.000 0.000 -0.300 C5 C6 #6 C1 #1 BR1 1 1 1 13 0 -176.665 0.002 0.000 0.000 0.300 C5 C6 #6 C1 #1 N1 1 1 1 45 0 65.838 0.007 0.000 0.000 0.300 C5 C6 #6 C7 #7 C8 1 1 1 20 0 77.135 0.056 0.000 0.000 0.300 C5 C6 #6 C7 #7 C11 1 1 1 1 5 -31.483 0.504 0.144 -0.547 1.126 C5 C6 #6 C7 #7 H5 1 1 1 5 0 -159.584 0.012 0.639 -0.630 0.264 C5 C10 #10 C9 #9 C8 1 1 20 20 0 72.641 0.037 0.000 0.000 0.350 C5 C10 #10 C9 #9 H7 1 1 20 5 0 -156.849 0.114 0.000 0.000 0.350 C5 C10 #10 C11 #11 C7 1 1 1 1 5 -54.618 -0.228 0.144 -0.547 1.126 C5 C10 #10 C11 #11 H9 1 1 1 5 0 62.776 -0.031 0.639 -0.630 0.264 C5 C10 #10 C11 #11 H10 1 1 1 5 0 -171.024 0.003 0.639 -0.630 0.264 C6 C1 #1 C2 #2 C8 1 1 20 20 5 -37.235 0.110 0.000 0.000 0.350 C6 C1 #1 C2 #2 H1 1 1 20 5 0 -165.856 0.046 0.000 0.000 0.350 C6 C1 #1 N1 #13 O1 1 1 45 32 0 -146.618 0.059 0.000 0.000 0.100 C6 C1 #1 N1 #13 O2 1 1 45 32 0 33.933 0.040 0.000 0.000 0.100 C6 C5 #5 C4 #4 O3 1 1 3 7 0 -120.085 0.635 0.825 0.139 0.325 C6 C5 #5 C10 #10 C9 1 1 1 20 0 -70.732 0.023 0.000 0.000 0.300 C6 C5 #5 C10 #10 C11 1 1 1 1 5 36.989 0.293 0.144 -0.547 1.126 C6 C5 #5 C10 #10 H8 1 1 1 5 0 165.035 0.007 0.639 -0.630 0.264 C6 C7 #7 C8 #8 C9 1 1 20 20 0 -76.743 0.063 0.000 0.000 0.350 C6 C7 #7 C8 #8 H6 1 1 20 5 0 154.764 0.132 0.000 0.000 0.350 C6 C7 #7 C11 #11 C10 1 1 1 1 5 53.131 -0.199 0.144 -0.547 1.126 C6 C7 #7 C11 #11 H9 1 1 1 5 0 -64.386 -0.051 0.639 -0.630 0.264 C6 C7 #7 C11 #11 H10 1 1 1 5 0 169.627 0.004 0.639 -0.630 0.264 C7 C6 #6 C1 #1 BR1 1 1 1 13 0 -68.749 0.015 0.000 0.000 0.300 C7 C6 #6 C1 #1 N1 1 1 1 45 0 173.754 0.008 0.000 0.000 0.300 C7 C6 #6 C5 #5 C10 1 1 1 1 5 -3.244 1.260 0.144 -0.547 1.126 C7 C6 #6 C5 #5 H3 1 1 1 5 0 120.158 -0.048 0.639 -0.630 0.264 C7 C8 #8 C2 #2 H1 1 20 20 5 0 141.527 0.287 0.067 0.081 0.347 C7 C8 #8 C9 #9 C10 1 20 20 1 5 1.557 0.236 0.000 0.000 0.236 C7 C8 #8 C9 #9 H7 1 20 20 5 0 -129.696 0.385 0.067 0.081 0.347 C7 C11 #11 C10 #10 C9 1 1 1 20 5 53.668 -0.319 0.200 -0.800 1.500 C7 C11 #11 C10 #10 H8 1 1 1 5 0 178.684 0.000 0.639 -0.630 0.264 C8 C2 #2 C1 #1 BR1 20 20 1 13 0 82.513 0.108 0.000 0.000 0.350 C8 C2 #2 C1 #1 N1 20 20 1 45 0 -160.766 0.081 0.000 0.000 0.350 C8 C2 #2 C3 #3 C9 20 20 20 20 4 -1.241 0.000 0.000 0.000 0.000 C8 C2 #2 C3 #3 H2 20 20 20 5 0 -119.855 0.293 -0.057 0.000 0.307 C8 C7 #7 C6 #6 H4 20 1 1 5 0 -164.513 0.047 0.000 0.000 0.300 C8 C7 #7 C11 #11 C10 20 1 1 1 5 -53.195 -0.306 0.200 -0.800 1.500 C8 C7 #7 C11 #11 H9 20 1 1 5 0 -170.711 0.017 0.000 0.000 0.300 C8 C7 #7 C11 #11 H10 20 1 1 5 0 63.302 0.002 0.000 0.000 0.300 C8 C9 #9 C3 #3 H2 20 20 20 5 0 120.186 0.293 -0.057 0.000 0.307 C8 C9 #9 C10 #10 C11 20 20 1 1 5 -35.462 0.126 0.000 0.000 0.350 C8 C9 #9 C10 #10 H8 20 20 1 5 0 -162.494 0.071 0.000 0.000 0.361 C9 C3 #3 C2 #2 H1 20 20 20 5 0 116.650 0.289 -0.057 0.000 0.307 C9 C3 #3 C4 #4 O3 20 20 3 7 0 -145.784 0.000 0.000 0.000 0.000 C9 C8 #8 C2 #2 H1 20 20 20 5 0 -115.119 0.286 -0.057 0.000 0.307 C9 C8 #8 C7 #7 C11 20 20 1 1 5 32.839 0.149 0.000 0.000 0.350 C9 C8 #8 C7 #7 H5 20 20 1 5 0 159.140 0.097 0.000 0.000 0.361 C9 C10 #10 C5 #5 H3 20 1 1 5 0 165.903 0.039 0.000 0.000 0.300 C9 C10 #10 C11 #11 H9 20 1 1 5 0 171.061 0.016 0.000 0.000 0.300 C9 C10 #10 C11 #11 H10 20 1 1 5 0 -62.738 0.002 0.000 0.000 0.300 C10 C5 #5 C4 #4 O3 1 1 3 7 0 132.665 0.499 0.825 0.139 0.325 C10 C5 #5 C6 #6 H4 1 1 1 5 0 -122.287 -0.038 0.639 -0.630 0.264 C10 C9 #9 C3 #3 H2 1 20 20 5 0 -136.123 0.337 0.067 0.081 0.347 C10 C9 #9 C8 #8 H6 1 20 20 5 0 130.967 0.377 0.067 0.081 0.347 C10 C11 #11 C7 #7 H5 1 1 1 5 0 -178.749 0.000 0.639 -0.630 0.264 C11 C7 #7 C6 #6 H4 1 1 1 5 0 86.869 -0.181 0.639 -0.630 0.264 C11 C7 #7 C8 #8 H6 1 1 20 5 0 -95.654 0.226 0.000 0.000 0.350 C11 C10 #10 C5 #5 H3 1 1 1 5 0 -86.376 -0.181 0.639 -0.630 0.264 C11 C10 #10 C9 #9 H7 1 1 20 5 0 95.048 0.221 0.000 0.000 0.350 BR1 C1 #1 C2 #2 H1 13 1 20 5 0 -46.108 0.044 0.000 0.000 0.350 BR1 C1 #1 C6 #6 H4 13 1 1 5 0 52.497 0.011 0.000 0.000 0.300 BR1 C1 #1 N1 #13 O1 13 1 45 32 0 90.948 0.052 0.000 0.000 0.100 BR1 C1 #1 N1 #13 O2 13 1 45 32 0 -88.501 0.046 0.000 0.000 0.100 N1 C1 #1 C2 #2 H1 45 1 20 5 0 70.612 0.026 0.000 0.000 0.350 N1 C1 #1 C6 #6 H4 45 1 1 5 0 -65.001 0.005 0.000 0.000 0.300 O3 C4 #4 C3 #3 H2 7 3 20 5 0 -17.670 -0.105 0.000 0.000 -0.131 O3 C4 #4 C5 #5 H3 7 3 1 5 0 10.879 0.887 0.659 -1.407 0.308 H1 C2 #2 C3 #3 H2 5 20 20 5 0 -1.964 0.423 0.000 0.000 0.424 H1 C2 #2 C8 #8 H6 5 20 20 5 0 5.101 0.416 0.000 0.000 0.424 H2 C3 #3 C9 #9 H7 5 20 20 5 0 -1.258 0.424 0.000 0.000 0.424 H3 C5 #5 C6 #6 H4 5 1 1 5 0 1.116 0.597 0.284 -1.386 0.314 H3 C5 #5 C10 #10 H8 5 1 1 5 0 41.671 -0.298 0.284 -1.386 0.314 H4 C6 #6 C7 #7 H5 5 1 1 5 0 -41.232 -0.283 0.284 -1.386 0.314 H5 C7 #7 C8 #8 H6 5 1 20 5 0 30.647 0.166 0.000 0.000 0.344 H5 C7 #7 C11 #11 H9 5 1 1 5 0 63.735 -0.907 0.284 -1.386 0.314 H5 C7 #7 C11 #11 H10 5 1 1 5 0 -62.252 -0.876 0.284 -1.386 0.314 H6 C8 #8 C9 #9 H7 5 20 20 5 0 -0.285 0.424 0.000 0.000 0.424 H7 C9 #9 C10 #10 H8 5 20 1 5 0 -31.984 0.154 0.000 0.000 0.344 H8 C10 #10 C11 #11 H9 5 1 1 5 0 -63.922 -0.910 0.284 -1.386 0.314 H8 C10 #10 C11 #11 H10 5 1 1 5 0 62.278 -0.877 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 11.9082 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 31.791 19.339 55.515 -36.176 12.156 0.296 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.781 2.322 3.654 -1.331 18.864 3.961 0.068 C5 #5 C2 #2 2.902 1.323 2.300 -0.978 0.000 3.938 0.068 C6 #6 C3 #3 2.857 1.596 2.676 -1.079 0.000 3.938 0.068 C7 #7 C3 #3 3.113 0.492 1.115 -0.623 0.000 3.938 0.068 C7 #7 C4 #4 3.414 0.065 0.421 -0.356 0.000 3.961 0.068 C8 #8 C4 #4 3.193 0.352 0.901 -0.549 0.000 3.961 0.068 C8 #8 C5 #5 2.892 1.378 2.377 -0.999 0.000 3.938 0.068 C9 #9 C1 #1 3.191 0.320 0.852 -0.531 0.000 3.938 0.068 C9 #9 C6 #6 2.881 1.447 2.472 -1.024 0.000 3.938 0.068 C10 #10 C1 #1 3.453 0.026 0.345 -0.319 0.000 3.938 0.068 C10 #10 C2 #2 3.124 0.465 1.074 -0.609 0.000 3.938 0.068 C11 #11 C1 #1 3.660 -0.048 0.170 -0.219 0.000 3.938 0.068 C11 #11 C2 #2 3.582 -0.030 0.222 -0.251 0.000 3.938 0.068 C11 #11 C3 #3 3.551 -0.020 0.247 -0.266 0.000 3.938 0.068 C11 #11 C4 #4 3.600 -0.029 0.224 -0.253 0.000 3.961 0.068 BR1 #12 C3 #3 4.344 -0.145 0.088 -0.234 -0.691 4.157 0.156 BR1 #12 C4 #4 4.738 -0.107 0.030 -0.137 -7.274 4.175 0.157 BR1 #12 C5 #5 4.388 -0.141 0.077 -0.219 -0.787 4.157 0.156 BR1 #12 C7 #7 3.218 1.559 3.196 -1.636 0.000 4.157 0.156 BR1 #12 C8 #8 3.392 0.642 1.809 -1.166 0.000 4.157 0.156 BR1 #12 C9 #9 4.675 -0.110 0.034 -0.144 0.000 4.157 0.156 BR1 #12 C10 #10 5.018 -0.077 0.013 -0.090 0.000 4.157 0.156 BR1 #12 C11 #11 4.717 -0.106 0.030 -0.136 0.000 4.157 0.156 N1 #13 C3 #3 3.186 0.418 1.014 -0.596 3.262 3.984 0.070 N1 #13 C4 #4 2.918 1.573 2.660 -1.086 40.807 4.006 0.070 N1 #13 C5 #5 3.202 0.384 0.961 -0.577 3.737 3.984 0.070 N1 #13 C7 #7 3.807 -0.064 0.124 -0.188 0.000 3.984 0.070 N1 #13 C8 #8 3.793 -0.062 0.130 -0.192 0.000 3.984 0.070 N1 #13 C9 #9 4.239 -0.062 0.031 -0.093 0.000 3.984 0.070 N1 #13 C10 #10 4.405 -0.053 0.019 -0.072 0.000 3.984 0.070 O1 #14 C2 #2 2.804 1.301 2.279 -0.978 0.000 3.795 0.069 O1 #14 C3 #3 3.322 0.029 0.358 -0.329 -2.714 3.795 0.069 O1 #14 C4 #4 3.334 0.037 0.369 -0.333 -23.266 3.823 0.068 O1 #14 C5 #5 4.055 -0.060 0.029 -0.089 -2.566 3.795 0.069 O1 #14 C6 #6 3.617 -0.062 0.127 -0.189 0.000 3.795 0.069 O1 #14 C8 #8 4.290 -0.048 0.014 -0.062 0.000 3.795 0.069 O1 #14 BR1 #12 3.369 0.401 1.374 -0.972 8.712 4.049 0.147 O2 #15 C2 #2 3.637 -0.064 0.118 -0.182 0.000 3.795 0.069 O2 #15 C3 #3 4.080 -0.059 0.027 -0.086 -2.216 3.795 0.069 O2 #15 C4 #4 3.367 0.017 0.329 -0.312 -23.044 3.823 0.068 O2 #15 C5 #5 3.376 -0.001 0.295 -0.296 -3.074 3.795 0.069 O2 #15 C6 #6 2.814 1.246 2.203 -0.957 0.000 3.795 0.069 O2 #15 C7 #7 4.290 -0.048 0.014 -0.062 0.000 3.795 0.069 O2 #15 BR1 #12 3.344 0.474 1.495 -1.020 8.776 4.049 0.147 O3 #16 C1 #1 3.640 -0.065 0.096 -0.161 -24.120 3.747 0.067 O3 #16 C2 #2 3.628 -0.064 0.100 -0.164 0.000 3.747 0.067 O3 #16 C6 #6 3.530 -0.055 0.141 -0.196 0.000 3.747 0.067 O3 #16 C9 #9 3.594 -0.062 0.113 -0.175 0.000 3.747 0.067 O3 #16 C10 #10 3.398 -0.026 0.225 -0.252 0.000 3.747 0.067 O3 #16 N1 #13 3.279 0.065 0.419 -0.354 -45.482 3.805 0.067 O3 #16 O1 #14 3.499 -0.075 0.094 -0.170 27.735 3.559 0.076 O3 #16 O2 #15 3.496 -0.075 0.095 -0.170 27.753 3.559 0.076 H1 #17 C4 #4 3.494 -0.026 0.045 -0.071 0.000 3.633 0.027 H1 #17 C6 #6 3.415 -0.025 0.055 -0.079 0.000 3.599 0.028 H1 #17 C7 #7 3.427 -0.025 0.052 -0.077 0.000 3.599 0.028 H1 #17 C9 #9 2.967 0.094 0.291 -0.197 0.000 3.599 0.028 H1 #17 BR1 #12 3.052 0.466 1.003 -0.537 0.000 3.900 0.055 H1 #17 N1 #13 3.018 0.096 0.293 -0.197 0.000 3.667 0.028 H1 #17 O1 #14 2.859 0.056 0.256 -0.200 0.000 3.368 0.034 H2 #18 C1 #1 3.472 -0.027 0.044 -0.071 0.000 3.599 0.028 H2 #18 C5 #5 3.417 -0.025 0.054 -0.079 0.000 3.599 0.028 H2 #18 C8 #8 3.003 0.072 0.254 -0.182 0.000 3.599 0.028 H2 #18 C10 #10 3.362 -0.021 0.066 -0.087 0.000 3.599 0.028 H2 #18 N1 #13 3.827 -0.026 0.016 -0.042 0.000 3.667 0.028 H2 #18 O1 #14 3.617 -0.029 0.014 -0.043 0.000 3.368 0.034 H2 #18 O3 #16 2.884 0.011 0.178 -0.167 0.000 3.280 0.036 H2 #18 H1 #17 2.505 0.042 0.173 -0.131 0.000 2.970 0.022 H3 #19 C1 #1 3.456 -0.026 0.047 -0.073 0.000 3.599 0.028 H3 #19 C3 #3 3.427 -0.025 0.052 -0.077 0.000 3.599 0.028 H3 #19 C7 #7 3.206 -0.001 0.118 -0.119 0.000 3.599 0.028 H3 #19 C9 #9 3.444 -0.026 0.049 -0.075 0.000 3.599 0.028 H3 #19 C11 #11 2.924 0.126 0.343 -0.216 0.000 3.599 0.028 H3 #19 N1 #13 3.770 -0.027 0.019 -0.046 0.000 3.667 0.028 H3 #19 O2 #15 3.588 -0.030 0.015 -0.045 0.000 3.368 0.034 H3 #19 O3 #16 2.677 0.149 0.420 -0.271 0.000 3.280 0.036 H4 #20 C2 #2 3.407 -0.024 0.056 -0.080 0.000 3.599 0.028 H4 #20 C4 #4 3.374 -0.019 0.070 -0.089 0.000 3.633 0.027 H4 #20 C8 #8 3.388 -0.023 0.060 -0.083 0.000 3.599 0.028 H4 #20 C10 #10 3.218 -0.003 0.113 -0.116 0.000 3.599 0.028 H4 #20 C11 #11 2.943 0.111 0.319 -0.207 0.000 3.599 0.028 H4 #20 BR1 #12 3.111 0.342 0.817 -0.475 0.000 3.900 0.055 H4 #20 N1 #13 2.931 0.167 0.404 -0.237 0.000 3.667 0.028 H4 #20 O2 #15 2.750 0.141 0.398 -0.257 0.000 3.368 0.034 H4 #20 H3 #19 2.420 0.092 0.255 -0.163 0.000 2.970 0.022 H5 #21 C1 #1 2.877 0.169 0.409 -0.240 0.000 3.599 0.028 H5 #21 C2 #2 3.183 0.004 0.129 -0.125 0.000 3.599 0.028 H5 #21 C5 #5 3.419 -0.025 0.054 -0.079 0.000 3.599 0.028 H5 #21 C9 #9 3.379 -0.023 0.062 -0.085 0.000 3.599 0.028 H5 #21 C10 #10 3.253 -0.009 0.099 -0.108 0.000 3.599 0.028 H5 #21 BR1 #12 2.980 0.665 1.292 -0.627 0.000 3.900 0.055 H5 #21 H4 #20 2.534 0.030 0.151 -0.121 0.000 2.970 0.022 H6 #22 C1 #1 3.254 -0.010 0.099 -0.108 0.000 3.599 0.028 H6 #22 C3 #3 3.025 0.060 0.233 -0.174 0.000 3.599 0.028 H6 #22 C6 #6 3.394 -0.023 0.059 -0.082 0.000 3.599 0.028 H6 #22 C10 #10 3.286 -0.014 0.088 -0.102 0.000 3.599 0.028 H6 #22 C11 #11 3.047 0.049 0.215 -0.166 0.000 3.599 0.028 H6 #22 BR1 #12 3.756 -0.052 0.088 -0.140 0.000 3.900 0.055 H6 #22 H1 #17 2.536 0.029 0.150 -0.121 0.000 2.970 0.022 H6 #22 H5 #21 2.550 0.024 0.140 -0.116 0.000 2.970 0.022 H7 #23 C2 #2 3.020 0.062 0.238 -0.175 0.000 3.599 0.028 H7 #23 C4 #4 3.314 -0.013 0.087 -0.100 0.000 3.633 0.027 H7 #23 C5 #5 3.449 -0.026 0.048 -0.074 0.000 3.599 0.028 H7 #23 C7 #7 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028 H7 #23 C11 #11 3.032 0.056 0.227 -0.171 0.000 3.599 0.028 H7 #23 H2 #18 2.539 0.028 0.147 -0.120 0.000 2.970 0.022 H7 #23 H6 #22 2.507 0.041 0.171 -0.130 0.000 2.970 0.022 H8 #24 C3 #3 3.114 0.023 0.167 -0.144 0.000 3.599 0.028 H8 #24 C4 #4 2.798 0.296 0.594 -0.298 0.000 3.633 0.027 H8 #24 C6 #6 3.444 -0.026 0.049 -0.075 0.000 3.599 0.028 H8 #24 C7 #7 3.261 -0.011 0.096 -0.107 0.000 3.599 0.028 H8 #24 C8 #8 3.398 -0.024 0.058 -0.082 0.000 3.599 0.028 H8 #24 O3 #16 3.599 -0.029 0.011 -0.039 0.000 3.280 0.036 H8 #24 H3 #19 2.554 0.023 0.138 -0.115 0.000 2.970 0.022 H8 #24 H7 #23 2.564 0.019 0.132 -0.112 0.000 2.970 0.022 H9 #25 C5 #5 2.698 0.440 0.802 -0.363 0.000 3.599 0.028 H9 #25 C6 #6 2.751 0.339 0.659 -0.321 0.000 3.599 0.028 H9 #25 C8 #8 3.418 -0.025 0.054 -0.079 0.000 3.599 0.028 H9 #25 C9 #9 3.409 -0.024 0.056 -0.080 0.000 3.599 0.028 H9 #25 H3 #19 2.799 -0.018 0.045 -0.063 0.000 2.970 0.022 H9 #25 H4 #20 2.842 -0.020 0.038 -0.058 0.000 2.970 0.022 H9 #25 H5 #21 2.629 0.002 0.098 -0.095 0.000 2.970 0.022 H9 #25 H8 #24 2.651 -0.002 0.089 -0.091 0.000 2.970 0.022 H10 #26 C5 #5 3.413 -0.025 0.055 -0.079 0.000 3.599 0.028 H10 #26 C6 #6 3.437 -0.026 0.050 -0.076 0.000 3.599 0.028 H10 #26 C8 #8 2.701 0.433 0.793 -0.360 0.000 3.599 0.028 H10 #26 C9 #9 2.676 0.488 0.870 -0.382 0.000 3.599 0.028 H10 #26 H5 #21 2.611 0.006 0.106 -0.100 0.000 2.970 0.022 H10 #26 H6 #22 2.955 -0.022 0.023 -0.045 0.000 2.970 0.022 H10 #26 H7 #23 2.926 -0.021 0.026 -0.048 0.000 2.970 0.022 H10 #26 H8 #24 2.631 0.002 0.097 -0.095 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: PROPY-1,3-DIAMMONIUM PERCHLORATE 981051422 New Structure Name/Conformational Index: VIMHII ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL CL1 #1 CLO4 O1 #2 O4CL O2 #3 O4CL O3 #4 O4CL O4 #5 O4CL OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE CL1 #1 77 O1 #2 32 O2 #3 32 O3 #4 32 O4 #5 32 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE CL1 #1 0.000 O1 #2 -0.250 O2 #3 -0.250 O3 #4 -0.250 O4 #5 -0.250 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE CL1 #1 1.300 O1 #2 -0.575 O2 #3 -0.575 O3 #4 -0.575 O4 #5 -0.575 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.00000 Bond Stretching 0.00000 Angle Bending 0.00000 Out-of-Plane Bending 0.00000 Stretch-Bend 0.00000 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00000 vdW Attraction 0.00000 Net vdW 0.00000 Electrostatic 0.00000 RMS gradient = 4.48E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- CL1 #1 O1 #2 77 32 0 1.450 1.450 0.000 0.000 10.648 CL1 #1 O2 #3 77 32 0 1.450 1.450 0.000 0.000 10.648 CL1 #1 O3 #4 77 32 0 1.450 1.450 0.000 0.000 10.648 CL1 #1 O4 #5 77 32 0 1.450 1.450 0.000 0.000 10.648 TOTAL BOND STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 CL1 #1 O2 32 77 32 0 109.470 109.472 -0.002 0.000 1.652 O1 CL1 #1 O3 32 77 32 0 109.469 109.472 -0.003 0.000 1.652 O1 CL1 #1 O4 32 77 32 0 109.475 109.472 0.003 0.000 1.652 O2 CL1 #1 O3 32 77 32 0 109.468 109.472 -0.004 0.000 1.652 O2 CL1 #1 O4 32 77 32 0 109.474 109.472 0.002 0.000 1.652 O3 CL1 #1 O4 32 77 32 0 109.471 109.472 -0.001 0.000 1.652 TOTAL ANGLE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 CL1 #1 O2 32 77 32 0 109.470 -0.002 0.000 0.000 0.300 O2 CL1 #1 O1 32 77 32 0 109.470 -0.002 0.000 0.000 0.300 O1 CL1 #1 O3 32 77 32 0 109.469 -0.003 0.000 0.000 0.300 O3 CL1 #1 O1 32 77 32 0 109.469 -0.003 0.000 0.000 0.300 O1 CL1 #1 O4 32 77 32 0 109.475 0.003 0.000 0.000 0.300 O4 CL1 #1 O1 32 77 32 0 109.475 0.003 0.000 0.000 0.300 O2 CL1 #1 O3 32 77 32 0 109.468 -0.004 0.000 0.000 0.300 O3 CL1 #1 O2 32 77 32 0 109.468 -0.004 0.000 0.000 0.300 O2 CL1 #1 O4 32 77 32 0 109.474 0.002 0.000 0.000 0.300 O4 CL1 #1 O2 32 77 32 0 109.474 0.002 0.000 0.000 0.300 O3 CL1 #1 O4 32 77 32 0 109.471 -0.001 0.000 0.000 0.300 O4 CL1 #1 O3 32 77 32 0 109.471 -0.001 0.000 0.000 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.000 0.000 0.000 0.000 0.000 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 3,7-DIMETHYL-1H-PYRIMIDO(1,2-A)PYRIMIDINE-2,6-DIONE HYDROGE 981051422 New Structure Name/Conformational Index: VIPXAT RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 7 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 7 SUBRING 2 has 6 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N=C C1 #2 C=N O1 #3 OC=N C2 #4 C=C C3 #5 CR C4 #6 C=C N2 #7 NCN+ C5 #8 C=ON O2 #9 O=CN C6 #10 C=C C7 #11 CR C8 #12 C=C N3 #13 NCN+ C9 #14 CNN+ H1 #15 HOCN H2 #16 HC H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC H9 #23 HC H10 #24 HNN+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 9 C1 #2 3 O1 #3 6 C2 #4 2 C3 #5 1 C4 #6 2 N2 #7 55 C5 #8 3 O2 #9 7 C6 #10 2 C7 #11 1 C8 #12 2 N3 #13 55 C9 #14 57 H1 #15 29 H2 #16 5 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 H9 #23 5 H10 #24 36 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 C1 #2 0.000 O1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 N2 #7 0.500 C5 #8 0.000 O2 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 N3 #13 0.500 C9 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.000 H10 #24 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.651 C1 #2 0.586 O1 #3 -0.600 C2 #4 -0.124 C3 #5 0.138 C4 #6 0.191 N2 #7 -0.576 C5 #8 0.937 O2 #9 -0.570 C6 #10 -0.124 C7 #11 0.138 C8 #12 0.191 N3 #13 -0.645 C9 #14 0.910 H1 #15 0.450 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.150 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 H9 #23 0.150 H10 #24 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -162.40025 Bond Stretching 0.74403 Angle Bending 9.52777 Out-of-Plane Bending 0.00000 Stretch-Bend -0.11527 Bond Torsion Rotatable Bonds -2.93832 Ring Bonds -0.28400 Total Torsion -3.22232 Nonbonded vdW Repulsion 47.81245 vdW Attraction -23.49942 Net vdW 24.31303 Electrostatic -193.64749 RMS gradient = 2.67E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #2 9 3 0 1.283 1.290 -0.007 0.039 10.077 N1 #1 C9 #14 9 57 1 1.351 1.345 0.006 0.017 6.824 C1 #2 O1 #3 3 6 0 1.334 1.355 -0.021 0.193 5.801 C1 #2 C2 #4 3 2 1 1.460 1.468 -0.008 0.024 4.565 O1 #3 H1 #15 6 29 0 0.973 0.973 0.000 0.000 7.839 C2 #4 C3 #5 2 1 0 1.490 1.482 0.008 0.019 4.539 C2 #4 C4 #6 2 2 0 1.340 1.333 0.007 0.030 9.505 C3 #5 H2 #16 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #5 H3 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #5 H4 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #6 N2 #7 2 55 0 1.393 1.368 0.025 0.257 6.164 C4 #6 H5 #19 2 5 0 1.091 1.083 0.008 0.022 5.170 N2 #7 C5 #8 55 3 0 1.431 1.422 0.009 0.026 4.886 N2 #7 C9 #14 55 57 0 1.326 1.319 0.007 0.022 7.227 C5 #8 O2 #9 3 7 0 1.219 1.222 -0.003 0.008 12.950 C5 #8 C6 #10 3 2 1 1.474 1.468 0.006 0.013 4.565 C6 #10 C7 #11 2 1 0 1.493 1.482 0.011 0.040 4.539 C6 #10 C8 #12 2 2 0 1.335 1.333 0.002 0.002 9.505 C7 #11 H6 #20 1 5 0 1.095 1.093 0.002 0.002 4.766 C7 #11 H7 #21 1 5 0 1.095 1.093 0.002 0.001 4.766 C7 #11 H8 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 C8 #12 N3 #13 2 55 0 1.367 1.368 -0.001 0.000 6.164 C8 #12 H9 #23 2 5 0 1.089 1.083 0.006 0.014 5.170 N3 #13 C9 #14 55 57 0 1.315 1.319 -0.004 0.009 7.227 N3 #13 H10 #24 55 36 0 1.015 1.014 0.001 0.001 6.744 TOTAL BOND STRAIN ENERGY = 0.7440 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C9 3 9 57 1 116.288 115.780 0.508 0.006 1.125 N1 C1 #2 O1 9 3 6 0 119.543 119.478 0.065 0.000 1.275 N1 C1 #2 C2 9 3 2 1 126.734 122.253 4.481 0.354 0.831 O1 C1 #2 C2 6 3 2 1 113.723 106.510 7.213 1.009 0.932 C1 O1 #3 H1 3 6 29 0 110.214 111.417 -1.203 0.028 0.876 C1 C2 #4 C3 3 2 1 1 121.746 116.104 5.642 0.468 0.698 C1 C2 #4 C4 3 2 2 1 112.404 111.297 1.107 0.015 0.545 C3 C2 #4 C4 1 2 2 0 125.850 122.141 3.709 0.197 0.672 C2 C3 #5 H2 2 1 5 0 110.597 110.292 0.305 0.001 0.632 C2 C3 #5 H3 2 1 5 0 110.594 110.292 0.302 0.001 0.632 C2 C3 #5 H4 2 1 5 0 111.618 110.292 1.326 0.024 0.632 H2 C3 #5 H3 5 1 5 0 108.615 108.836 -0.221 0.001 0.516 H2 C3 #5 H4 5 1 5 0 107.645 108.836 -1.191 0.016 0.516 H3 C3 #5 H4 5 1 5 0 107.645 108.836 -1.191 0.016 0.516 C2 C4 #6 N2 2 2 55 0 122.207 121.154 1.053 0.024 0.995 C2 C4 #6 H5 2 2 5 0 119.712 121.004 -1.292 0.020 0.535 N2 C4 #6 H5 55 2 5 0 118.081 116.000 2.081 0.061 0.651 C4 N2 #7 C5 2 55 3 0 118.232 116.994 1.238 0.035 1.041 C4 N2 #7 C9 2 55 57 0 119.244 118.847 0.397 0.004 1.047 C5 N2 #7 C9 3 55 57 0 122.525 123.573 -1.048 0.023 0.953 N2 C5 #8 O2 55 3 7 0 120.986 120.056 0.930 0.024 1.258 N2 C5 #8 C6 55 3 2 1 115.211 107.278 7.933 1.546 1.186 O2 C5 #8 C6 7 3 2 1 123.803 122.623 1.180 0.028 0.936 C5 C6 #10 C7 3 2 1 1 117.464 116.104 1.360 0.028 0.698 C5 C6 #10 C8 3 2 2 1 117.883 111.297 6.586 0.494 0.545 C7 C6 #10 C8 1 2 2 0 124.652 122.141 2.511 0.091 0.672 C6 C7 #11 H6 2 1 5 0 111.749 110.292 1.457 0.029 0.632 C6 C7 #11 H7 2 1 5 0 110.523 110.292 0.231 0.001 0.632 C6 C7 #11 H8 2 1 5 0 110.529 110.292 0.237 0.001 0.632 H6 C7 #11 H7 5 1 5 0 107.682 108.836 -1.154 0.015 0.516 H6 C7 #11 H8 5 1 5 0 107.679 108.836 -1.157 0.015 0.516 H7 C7 #11 H8 5 1 5 0 108.553 108.836 -0.283 0.001 0.516 C6 C8 #12 N3 2 2 55 0 121.969 121.154 0.815 0.014 0.995 C6 C8 #12 H9 2 2 5 0 121.360 121.004 0.356 0.001 0.535 N3 C8 #12 H9 55 2 5 0 116.671 116.000 0.671 0.006 0.651 C8 N3 #13 C9 2 55 57 0 122.479 118.847 3.632 0.295 1.047 C8 N3 #13 H10 2 55 36 0 122.212 120.000 2.212 0.066 0.621 C9 N3 #13 H10 57 55 36 0 115.308 119.499 -4.191 0.263 0.663 N1 C9 #14 N2 9 57 55 1 123.124 128.143 -5.019 0.560 0.980 N1 C9 #14 N3 9 57 55 1 116.943 128.143 -11.200 2.906 0.980 N2 C9 #14 N3 55 57 55 0 119.933 126.476 -6.543 0.839 0.855 TOTAL ANGLE STRAIN ENERGY = 9.5278 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C9 3 9 57 2 116.288 0.508 -0.007 -0.003 0.300 C9 N1 #1 C1 57 9 3 2 116.288 0.508 0.006 0.002 0.300 N1 C1 #2 O1 9 3 6 0 119.543 0.065 -0.007 0.000 0.300 O1 C1 #2 N1 6 3 9 0 119.543 0.065 -0.021 -0.001 0.300 N1 C1 #2 C2 9 3 2 1 126.734 4.481 -0.007 -0.050 0.610 C2 C1 #2 N1 2 3 9 1 126.734 4.481 -0.008 -0.021 0.227 O1 C1 #2 C2 6 3 2 1 113.723 7.213 -0.021 -0.181 0.473 C2 C1 #2 O1 2 3 6 1 113.723 7.213 -0.008 -0.065 0.429 C1 O1 #3 H1 3 6 29 0 110.214 -1.203 -0.021 0.019 0.300 H1 O1 #3 C1 29 6 3 0 110.214 -1.203 0.000 0.000 0.100 C1 C2 #4 C3 3 2 1 2 121.746 5.642 -0.008 -0.035 0.292 C3 C2 #4 C1 1 2 3 2 121.746 5.642 0.008 0.027 0.244 C1 C2 #4 C4 3 2 2 2 112.404 1.107 -0.008 -0.003 0.112 C4 C2 #4 C1 2 2 3 2 112.404 1.107 0.007 0.003 0.155 C3 C2 #4 C4 1 2 2 0 125.850 3.709 0.008 0.015 0.203 C4 C2 #4 C3 2 2 1 0 125.850 3.709 0.007 0.013 0.207 C2 C3 #5 H2 2 1 5 0 110.597 0.305 0.008 0.001 0.234 H2 C3 #5 C2 5 1 2 0 110.597 0.305 0.002 0.000 0.088 C2 C3 #5 H3 2 1 5 0 110.594 0.302 0.008 0.001 0.234 H3 C3 #5 C2 5 1 2 0 110.594 0.302 0.002 0.000 0.088 C2 C3 #5 H4 2 1 5 0 111.618 1.326 0.008 0.006 0.234 H4 C3 #5 C2 5 1 2 0 111.618 1.326 0.002 0.001 0.088 H2 C3 #5 H3 5 1 5 0 108.615 -0.221 0.002 0.000 0.115 H3 C3 #5 H2 5 1 5 0 108.615 -0.221 0.002 0.000 0.115 H2 C3 #5 H4 5 1 5 0 107.645 -1.191 0.002 -0.001 0.115 H4 C3 #5 H2 5 1 5 0 107.645 -1.191 0.002 -0.001 0.115 H3 C3 #5 H4 5 1 5 0 107.645 -1.191 0.002 -0.001 0.115 H4 C3 #5 H3 5 1 5 0 107.645 -1.191 0.002 -0.001 0.115 C2 C4 #6 N2 2 2 55 0 122.207 1.053 0.007 0.005 0.300 N2 C4 #6 C2 55 2 2 0 122.207 1.053 0.025 0.020 0.300 C2 C4 #6 H5 2 2 5 0 119.712 -1.292 0.007 -0.004 0.207 H5 C4 #6 C2 5 2 2 0 119.712 -1.292 0.008 -0.004 0.157 N2 C4 #6 H5 55 2 5 0 118.081 2.081 0.025 0.039 0.300 H5 C4 #6 N2 5 2 55 0 118.081 2.081 0.008 0.004 0.100 C4 N2 #7 C5 2 55 3 0 118.232 1.238 0.025 0.023 0.300 C5 N2 #7 C4 3 55 2 0 118.232 1.238 0.009 0.008 0.300 C4 N2 #7 C9 2 55 57 0 119.244 0.397 0.025 0.007 0.300 C9 N2 #7 C4 57 55 2 0 119.244 0.397 0.007 0.002 0.300 C5 N2 #7 C9 3 55 57 0 122.525 -1.048 0.009 -0.007 0.300 C9 N2 #7 C5 57 55 3 0 122.525 -1.048 0.007 -0.005 0.300 N2 C5 #8 O2 55 3 7 0 120.986 0.930 0.009 0.006 0.300 O2 C5 #8 N2 7 3 55 0 120.986 0.930 -0.003 -0.002 0.300 N2 C5 #8 C6 55 3 2 1 115.211 7.933 0.009 0.052 0.300 C6 C5 #8 N2 2 3 55 1 115.211 7.933 0.006 0.038 0.300 O2 C5 #8 C6 7 3 2 1 123.803 1.180 -0.003 -0.007 0.794 C6 C5 #8 O2 2 3 7 1 123.803 1.180 0.006 0.004 0.214 C5 C6 #10 C7 3 2 1 2 117.464 1.360 0.006 0.006 0.292 C7 C6 #10 C5 1 2 3 2 117.464 1.360 0.011 0.009 0.244 C5 C6 #10 C8 3 2 2 2 117.883 6.586 0.006 0.012 0.112 C8 C6 #10 C5 2 2 3 2 117.883 6.586 0.002 0.004 0.155 C7 C6 #10 C8 1 2 2 0 124.652 2.511 0.011 0.014 0.203 C8 C6 #10 C7 2 2 1 0 124.652 2.511 0.002 0.002 0.207 C6 C7 #11 H6 2 1 5 0 111.749 1.457 0.011 0.010 0.234 H6 C7 #11 C6 5 1 2 0 111.749 1.457 0.002 0.001 0.088 C6 C7 #11 H7 2 1 5 0 110.523 0.231 0.011 0.002 0.234 H7 C7 #11 C6 5 1 2 0 110.523 0.231 0.002 0.000 0.088 C6 C7 #11 H8 2 1 5 0 110.529 0.237 0.011 0.002 0.234 H8 C7 #11 C6 5 1 2 0 110.529 0.237 0.002 0.000 0.088 H6 C7 #11 H7 5 1 5 0 107.682 -1.154 0.002 -0.001 0.115 H7 C7 #11 H6 5 1 5 0 107.682 -1.154 0.002 -0.001 0.115 H6 C7 #11 H8 5 1 5 0 107.679 -1.157 0.002 -0.001 0.115 H8 C7 #11 H6 5 1 5 0 107.679 -1.157 0.002 -0.001 0.115 H7 C7 #11 H8 5 1 5 0 108.553 -0.283 0.002 0.000 0.115 H8 C7 #11 H7 5 1 5 0 108.553 -0.283 0.002 0.000 0.115 C6 C8 #12 N3 2 2 55 0 121.969 0.815 0.002 0.001 0.300 N3 C8 #12 C6 55 2 2 0 121.969 0.815 -0.001 -0.001 0.300 C6 C8 #12 H9 2 2 5 0 121.360 0.356 0.002 0.000 0.207 H9 C8 #12 C6 5 2 2 0 121.360 0.356 0.006 0.001 0.157 N3 C8 #12 H9 55 2 5 0 116.671 0.671 -0.001 -0.001 0.300 H9 C8 #12 N3 5 2 55 0 116.671 0.671 0.006 0.001 0.100 C8 N3 #13 C9 2 55 57 0 122.479 3.632 -0.001 -0.003 0.300 C9 N3 #13 C8 57 55 2 0 122.479 3.632 -0.004 -0.011 0.300 C8 N3 #13 H10 2 55 36 0 122.212 2.212 -0.001 -0.002 0.300 H10 N3 #13 C8 36 55 2 0 122.212 2.212 0.001 0.001 0.100 C9 N3 #13 H10 57 55 36 0 115.308 -4.191 -0.004 0.003 0.080 H10 N3 #13 C9 36 55 57 0 115.308 -4.191 0.001 -0.001 0.093 N1 C9 #14 N2 9 57 55 1 123.124 -5.019 0.006 -0.023 0.300 N2 C9 #14 N1 55 57 9 1 123.124 -5.019 0.007 -0.025 0.300 N1 C9 #14 N3 9 57 55 1 116.943 -11.200 0.006 -0.050 0.300 N3 C9 #14 N1 55 57 9 1 116.943 -11.200 -0.004 0.035 0.300 N2 C9 #14 N3 55 57 55 0 119.933 -6.543 0.007 -0.013 0.125 N3 C9 #14 N2 55 57 55 0 119.933 -6.543 -0.004 0.008 0.125 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1153 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 O1 C2 #4 9 3 6 2 0.000 0.000 0.130 N1 C1 C2 O1 #3 9 3 2 6 0.000 0.000 0.130 O1 C1 C2 N1 #1 6 3 2 9 0.000 0.000 0.130 C1 C2 C3 C4 #6 3 2 1 2 0.000 0.000 0.026 C1 C2 C4 C3 #5 3 2 2 1 0.000 0.000 0.026 C3 C2 C4 C1 #2 1 2 2 3 0.000 0.000 0.026 C2 C4 N2 H5 #19 2 2 55 5 0.000 0.000 0.020 C2 C4 H5 N2 #7 2 2 5 55 0.000 0.000 0.020 N2 C4 H5 C2 #4 55 2 5 2 0.000 0.000 0.020 C4 N2 C5 C9 #14 2 55 3 57 0.000 0.000 0.020 C4 N2 C9 C5 #8 2 55 57 3 0.000 0.000 0.020 C5 N2 C9 C4 #6 3 55 57 2 0.000 0.000 0.020 N2 C5 O2 C6 #10 55 3 7 2 0.000 0.000 0.116 N2 C5 C6 O2 #9 55 3 2 7 0.000 0.000 0.116 O2 C5 C6 N2 #7 7 3 2 55 0.000 0.000 0.116 C5 C6 C7 C8 #12 3 2 1 2 0.000 0.000 0.026 C5 C6 C8 C7 #11 3 2 2 1 0.000 0.000 0.026 C7 C6 C8 C5 #8 1 2 2 3 0.000 0.000 0.026 C6 C8 N3 H9 #23 2 2 55 5 0.000 0.000 0.020 C6 C8 H9 N3 #13 2 2 5 55 0.000 0.000 0.020 N3 C8 H9 C6 #10 55 2 5 2 0.000 0.000 0.020 C8 N3 C9 H10 #24 2 55 57 36 0.000 0.000 0.020 C8 N3 H10 C9 #14 2 55 36 57 0.000 0.000 0.020 C9 N3 H10 C8 #12 57 55 36 2 0.000 0.000 0.020 N1 C9 N2 N3 #13 9 57 55 55 0.000 0.000 0.080 N1 C9 N3 N2 #7 9 57 55 55 0.000 0.000 0.080 N2 C9 N3 N1 #1 55 57 55 9 0.000 0.000 0.080 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #2 O1 #3 H1 9 3 6 29 0 0.004 0.000 0.000 5.500 0.000 N1 C1 #2 C2 #4 C3 9 3 2 1 1 -179.999 0.000 0.000 2.500 0.000 N1 C1 #2 C2 #4 C4 9 3 2 2 1 -0.006 0.777 0.296 1.514 0.481 N1 C9 #14 N2 #7 C4 9 57 55 2 2 -0.002 0.000 0.000 4.800 0.000 N1 C9 #14 N2 #7 C5 9 57 55 3 2 -179.999 0.000 0.000 4.800 0.000 N1 C9 #14 N3 #13 C8 9 57 55 2 0 179.999 0.000 0.000 10.000 0.000 N1 C9 #14 N3 #13 H10 9 57 55 36 0 -0.006 0.000 0.000 10.000 0.000 C1 N1 #1 C9 #14 N2 3 9 57 55 1 0.000 0.000 0.000 1.800 0.000 C1 N1 #1 C9 #14 N3 3 9 57 55 1 -179.999 0.000 0.000 1.800 0.000 C1 C2 #4 C3 #5 H2 3 2 1 5 2 60.179 0.000 0.000 0.000 -0.108 C1 C2 #4 C3 #5 H3 3 2 1 5 2 -60.186 0.000 0.000 0.000 -0.108 C1 C2 #4 C3 #5 H4 3 2 1 5 2 179.997 0.000 0.000 0.000 -0.108 C1 C2 #4 C4 #6 N2 3 2 2 55 0 0.004 0.000 0.000 12.000 0.000 C1 C2 #4 C4 #6 H5 3 2 2 5 0 -179.996 0.000 0.000 12.000 0.000 O1 C1 #2 N1 #1 C9 6 3 9 57 0 -179.999 0.000 0.000 16.000 0.000 O1 C1 #2 C2 #4 C3 6 3 2 1 1 0.005 -0.342 -0.211 1.925 -0.131 O1 C1 #2 C2 #4 C4 6 3 2 2 1 179.998 0.000 -0.143 1.466 0.000 C2 C1 #2 N1 #1 C9 2 3 9 57 0 0.005 0.000 0.000 16.000 0.000 C2 C1 #2 O1 #3 H1 2 3 6 29 2 -179.999 0.000 0.000 5.500 0.000 C2 C4 #6 N2 #7 C5 2 2 55 3 0 179.997 0.000 0.000 4.800 0.000 C2 C4 #6 N2 #7 C9 2 2 55 57 0 -0.001 0.000 0.000 4.800 0.000 C3 C2 #4 C4 #6 N2 1 2 2 55 0 179.996 0.000 0.000 12.000 0.000 C3 C2 #4 C4 #6 H5 1 2 2 5 0 -0.004 0.000 0.000 12.000 0.000 C4 C2 #4 C3 #5 H2 2 2 1 5 0 -119.813 -0.718 0.501 -0.410 -0.535 C4 C2 #4 C3 #5 H3 2 2 1 5 0 119.822 -0.718 0.501 -0.410 -0.535 C4 C2 #4 C3 #5 H4 2 2 1 5 0 0.006 -0.034 0.501 -0.410 -0.535 C4 N2 #7 C5 #8 O2 2 55 3 7 0 0.000 0.000 0.000 4.800 0.000 C4 N2 #7 C5 #8 C6 2 55 3 2 2 -179.998 0.000 0.000 4.800 0.000 C4 N2 #7 C9 #14 N3 2 55 57 55 0 179.997 0.000 0.000 10.000 0.000 N2 C5 #8 C6 #10 C7 55 3 2 1 1 179.998 0.000 0.000 2.500 0.000 N2 C5 #8 C6 #10 C8 55 3 2 2 1 0.000 0.000 0.000 2.500 0.000 N2 C9 #14 N3 #13 C8 55 57 55 2 0 0.000 0.000 0.000 10.000 0.000 N2 C9 #14 N3 #13 H10 55 57 55 36 0 179.995 0.000 0.273 8.025 0.692 C5 N2 #7 C4 #6 H5 3 55 2 5 0 -0.003 0.000 0.000 4.800 0.000 C5 N2 #7 C9 #14 N3 3 55 57 55 0 0.000 0.000 0.000 10.000 0.000 C5 C6 #10 C7 #11 H6 3 2 1 5 2 180.000 0.000 0.000 0.000 -0.108 C5 C6 #10 C7 #11 H7 3 2 1 5 2 60.098 0.000 0.000 0.000 -0.108 C5 C6 #10 C7 #11 H8 3 2 1 5 2 -60.099 0.000 0.000 0.000 -0.108 C5 C6 #10 C8 #12 N3 3 2 2 55 0 0.000 0.000 0.000 12.000 0.000 C5 C6 #10 C8 #12 H9 3 2 2 5 0 -179.999 0.000 0.000 12.000 0.000 O2 C5 #8 N2 #7 C9 7 3 55 57 0 179.997 0.000 0.000 4.800 0.000 O2 C5 #8 C6 #10 C7 7 3 2 1 1 0.000 -0.719 -0.401 2.028 -0.318 O2 C5 #8 C6 #10 C8 7 3 2 2 1 -179.998 0.000 0.362 1.978 0.000 C6 C5 #8 N2 #7 C9 2 3 55 57 2 -0.001 0.000 0.000 4.800 0.000 C6 C8 #12 N3 #13 C9 2 2 55 57 0 -0.001 0.000 0.000 4.800 0.000 C6 C8 #12 N3 #13 H10 2 2 55 36 0 -179.995 0.000 0.000 4.800 0.000 C7 C6 #10 C8 #12 N3 1 2 2 55 0 -179.997 0.000 0.000 12.000 0.000 C7 C6 #10 C8 #12 H9 1 2 2 5 0 0.004 0.000 0.000 12.000 0.000 C8 C6 #10 C7 #11 H6 2 2 1 5 0 -0.003 -0.034 0.501 -0.410 -0.535 C8 C6 #10 C7 #11 H7 2 2 1 5 0 -119.905 -0.717 0.501 -0.410 -0.535 C8 C6 #10 C7 #11 H8 2 2 1 5 0 119.899 -0.717 0.501 -0.410 -0.535 C9 N2 #7 C4 #6 H5 57 55 2 5 0 180.000 0.000 0.000 4.800 0.000 C9 N3 #13 C8 #12 H9 57 55 2 5 0 179.998 0.000 0.000 4.800 0.000 H9 C8 #12 N3 #13 H10 5 2 55 36 0 0.004 0.000 0.000 4.800 0.000 TOTAL TORSION STRAIN ENERGY = -3.2223 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -172.273 24.313 47.812 -23.499 -193.647 -2.938 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #5 N1 #1 3.785 -0.068 0.091 -0.159 -5.842 3.867 0.069 C3 #5 O1 #3 2.780 1.315 2.290 -0.976 -7.296 3.771 0.068 C4 #6 N1 #1 2.745 3.004 4.545 -1.541 -11.078 4.015 0.066 C4 #6 O1 #3 3.512 -0.005 0.258 -0.263 -8.013 3.936 0.063 N2 #7 C1 #2 2.644 2.898 4.417 -1.519 -31.208 3.846 0.068 N2 #7 O1 #3 3.977 -0.058 0.022 -0.080 28.519 3.621 0.074 N2 #7 C3 #5 3.797 -0.068 0.073 -0.142 -5.156 3.819 0.068 C5 #8 N1 #1 3.673 -0.058 0.143 -0.201 -40.788 3.892 0.069 C5 #8 C1 #2 4.074 -0.066 0.051 -0.117 44.160 3.984 0.068 C5 #8 C2 #4 3.671 -0.012 0.261 -0.273 -7.760 4.095 0.067 O2 #9 C2 #4 4.063 -0.058 0.038 -0.096 5.698 3.916 0.061 O2 #9 C4 #6 2.723 2.310 3.580 -1.270 -9.777 3.916 0.061 C6 #10 N1 #1 4.127 -0.064 0.047 -0.111 6.407 4.015 0.066 C6 #10 C2 #4 4.845 -0.042 0.010 -0.052 1.040 4.193 0.068 C6 #10 C4 #6 3.734 -0.002 0.287 -0.289 -1.556 4.193 0.068 C7 #11 N2 #7 3.814 -0.068 0.069 -0.138 -5.134 3.819 0.068 C7 #11 O2 #9 2.858 0.823 1.592 -0.769 -6.746 3.747 0.067 C8 #12 N1 #1 3.555 0.007 0.300 -0.293 -8.590 4.015 0.066 C8 #12 C1 #2 4.587 -0.048 0.015 -0.064 8.010 4.095 0.067 C8 #12 C4 #6 4.103 -0.067 0.089 -0.156 2.917 4.193 0.068 C8 #12 N2 #7 2.710 2.994 4.513 -1.519 -9.933 3.975 0.064 C8 #12 O2 #9 3.538 -0.020 0.216 -0.236 -7.557 3.916 0.061 N3 #13 C1 #2 3.423 -0.001 0.288 -0.289 -27.103 3.846 0.068 N3 #13 C2 #4 4.069 -0.063 0.048 -0.110 6.441 3.975 0.064 N3 #13 C4 #6 3.554 -0.008 0.259 -0.267 -8.519 3.975 0.064 N3 #13 C5 #8 2.752 1.875 3.052 -1.177 -53.735 3.846 0.068 N3 #13 O2 #9 3.970 -0.056 0.020 -0.076 30.390 3.592 0.073 N3 #13 C7 #11 3.762 -0.068 0.082 -0.150 -5.827 3.819 0.068 C9 #14 O1 #3 3.474 -0.048 0.175 -0.223 -38.576 3.742 0.069 C9 #14 C2 #4 2.754 3.197 4.796 -1.599 -10.003 4.055 0.066 C9 #14 C3 #5 4.242 -0.056 0.024 -0.080 9.729 3.914 0.068 C9 #14 O2 #9 3.515 -0.058 0.136 -0.194 -36.227 3.717 0.067 C9 #14 C6 #10 2.780 2.911 4.419 -1.508 -9.913 4.055 0.066 C9 #14 C7 #11 4.272 -0.055 0.022 -0.076 9.660 3.914 0.068 H1 #15 N1 #1 2.312 -0.005 0.063 -0.069 -30.896 2.561 0.018 H1 #15 C2 #4 3.187 -0.024 0.072 -0.096 -4.287 3.403 0.031 H2 #16 C1 #2 2.883 0.188 0.434 -0.246 0.000 3.633 0.027 H2 #16 O1 #3 2.775 0.090 0.318 -0.229 0.000 3.325 0.035 H2 #16 C4 #6 3.226 0.038 0.178 -0.141 0.000 3.793 0.025 H3 #17 C1 #2 2.883 0.188 0.434 -0.246 0.000 3.633 0.027 H3 #17 O1 #3 2.775 0.090 0.318 -0.229 0.000 3.325 0.035 H3 #17 C4 #6 3.226 0.038 0.178 -0.141 0.000 3.793 0.025 H4 #18 C1 #2 3.491 -0.026 0.046 -0.071 0.000 3.633 0.027 H4 #18 C4 #6 2.679 0.789 1.254 -0.465 0.000 3.793 0.025 H5 #19 C1 #2 3.348 -0.017 0.076 -0.093 6.437 3.633 0.027 H5 #19 C3 #5 2.765 0.314 0.624 -0.310 1.834 3.599 0.028 H5 #19 C5 #8 2.600 0.759 1.236 -0.477 13.203 3.633 0.027 H5 #19 O2 #9 2.377 0.866 1.447 -0.581 -11.701 3.280 0.036 H5 #19 C6 #10 4.061 -0.021 0.010 -0.031 -1.500 3.793 0.025 H5 #19 C9 #14 3.318 -0.021 0.070 -0.092 10.090 3.563 0.029 H5 #19 H4 #18 2.466 0.062 0.206 -0.144 0.000 2.970 0.022 H6 #20 C5 #8 3.473 -0.025 0.049 -0.074 0.000 3.633 0.027 H6 #20 C8 #12 2.659 0.855 1.342 -0.487 0.000 3.793 0.025 H7 #21 C5 #8 2.822 0.262 0.544 -0.282 0.000 3.633 0.027 H7 #21 O2 #9 2.856 0.022 0.200 -0.178 0.000 3.280 0.036 H7 #21 C8 #12 3.214 0.042 0.187 -0.144 0.000 3.793 0.025 H8 #22 C5 #8 2.822 0.262 0.544 -0.282 0.000 3.633 0.027 H8 #22 O2 #9 2.856 0.022 0.200 -0.178 0.000 3.280 0.036 H8 #22 C8 #12 3.214 0.042 0.187 -0.144 0.000 3.793 0.025 H9 #23 C5 #8 3.421 -0.023 0.059 -0.081 10.082 3.633 0.027 H9 #23 C7 #11 2.767 0.312 0.620 -0.309 1.833 3.599 0.028 H9 #23 C9 #14 3.302 -0.020 0.075 -0.095 10.141 3.563 0.029 H9 #23 H6 #20 2.463 0.064 0.210 -0.146 0.000 2.970 0.022 H10 #24 N1 #1 2.378 -0.012 0.045 -0.057 -30.044 2.561 0.018 H10 #24 N2 #7 3.175 -0.036 0.032 -0.068 -20.030 3.146 0.036 H10 #24 C6 #10 3.287 -0.030 0.049 -0.079 -4.158 3.403 0.031 H10 #24 H9 #23 2.400 0.023 0.136 -0.113 6.862 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 8-DIAZOACETYL-8-METHYLBICYCLO(4.2.0)OCTAN-7-ONE (AT -125 DE 981051422 New Structure Name/Conformational Index: VIRBON RING 1 HAS 2 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING SUBRING 2 has 0 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CR O2 #2 O=CR N1 #3 =N= N2 #4 NAZT C1 #5 C=OR C2 #6 CR4R C3 #7 CR C4 #8 CR C5 #9 CR C6 #10 CR C7 #11 CR4R C8 #12 CR4R C9 #13 CR C10 #14 C=OR C11 #15 C=N H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HC H11 #26 HC H12 #27 HC H13 #28 HC H14 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 O2 #2 7 N1 #3 53 N2 #4 47 C1 #5 3 C2 #6 20 C3 #7 1 C4 #8 1 C5 #9 1 C6 #10 1 C7 #11 20 C8 #12 20 C9 #13 1 C10 #14 3 C11 #15 3 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 5 H11 #26 5 H12 #27 5 H13 #28 5 H14 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 N1 #3 0.000 N2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 O2 #2 -0.570 N1 #3 0.357 N2 #4 -0.370 C1 #5 0.464 C2 #6 0.053 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.106 C9 #13 0.000 C10 #14 0.517 C11 #15 -0.047 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 H11 #26 0.000 H12 #27 0.000 H13 #28 0.000 H14 #29 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -9.52355 Bond Stretching 3.33053 Angle Bending 8.37270 Out-of-Plane Bending 0.10297 Stretch-Bend -1.86479 Bond Torsion Rotatable Bonds 2.76505 Ring Bonds -1.49494 Total Torsion 1.27011 Nonbonded vdW Repulsion 40.23502 vdW Attraction -28.35325 Net vdW 11.88177 Electrostatic -32.61683 RMS gradient = 3.59E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #5 7 3 0 1.212 1.222 -0.010 0.102 12.950 O2 #2 C10 #14 7 3 0 1.224 1.222 0.002 0.005 12.950 N1 #3 N2 #4 53 47 0 1.140 1.140 0.000 0.000 12.192 N1 #3 C11 #15 53 3 0 1.311 1.320 -0.009 0.044 7.637 C1 #5 C2 #6 3 20 0 1.544 1.530 0.014 0.045 3.298 C1 #5 C8 #12 3 20 0 1.561 1.530 0.031 0.219 3.298 C2 #6 C3 #7 20 1 0 1.519 1.504 0.015 0.073 4.650 C2 #6 C7 #11 20 20 0 1.573 1.526 0.047 0.531 3.663 C2 #6 H1 #16 20 5 0 1.101 1.093 0.008 0.023 4.852 C3 #7 C4 #8 1 1 0 1.522 1.508 0.014 0.057 4.258 C3 #7 H2 #17 1 5 0 1.096 1.093 0.003 0.003 4.766 C3 #7 H3 #18 1 5 0 1.098 1.093 0.005 0.008 4.766 C4 #8 C5 #9 1 1 0 1.528 1.508 0.020 0.117 4.258 C4 #8 H4 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C4 #8 H5 #20 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #9 C6 #10 1 1 0 1.523 1.508 0.015 0.067 4.258 C5 #9 H6 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C5 #9 H7 #22 1 5 0 1.096 1.093 0.003 0.004 4.766 C6 #10 C7 #11 1 20 0 1.532 1.504 0.028 0.254 4.650 C6 #10 H8 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #10 H9 #24 1 5 0 1.096 1.093 0.003 0.003 4.766 C7 #11 C8 #12 20 20 0 1.602 1.526 0.076 1.321 3.663 C7 #11 H10 #25 20 5 0 1.099 1.093 0.006 0.013 4.852 C8 #12 C9 #13 20 1 0 1.524 1.504 0.020 0.123 4.650 C8 #12 C10 #14 20 3 0 1.565 1.530 0.035 0.273 3.298 C9 #13 H11 #26 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #13 H12 #27 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #13 H13 #28 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #14 C11 #15 3 3 1 1.481 1.489 -0.008 0.019 4.418 C11 #15 H14 #29 3 5 0 1.095 1.101 -0.006 0.014 4.650 TOTAL BOND STRAIN ENERGY = 3.3305 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #3 C11 47 53 3 0 179.071 180.000 -0.929 0.011 0.574 O1 C1 #5 C2 7 3 20 0 134.646 129.492 5.154 0.400 0.713 O1 C1 #5 C8 7 3 20 0 133.861 129.492 4.369 0.289 0.713 C2 C1 #5 C8 20 3 20 4 91.461 94.800 -3.339 0.374 1.495 C1 C2 #6 C3 3 20 1 0 119.508 114.940 4.568 0.401 0.906 C1 C2 #6 C7 3 20 20 4 86.288 88.961 -2.673 0.243 1.524 C1 C2 #6 H1 3 20 5 0 109.384 112.989 -3.605 0.182 0.624 C3 C2 #6 C7 1 20 20 0 119.095 113.313 5.782 0.353 0.502 C3 C2 #6 H1 1 20 5 0 108.657 114.057 -5.400 0.277 0.417 C7 C2 #6 H1 20 20 5 0 112.328 113.940 -1.612 0.032 0.564 C2 C3 #7 C4 20 1 1 0 112.723 108.659 4.064 0.359 1.021 C2 C3 #7 H2 20 1 5 0 110.545 111.000 -0.455 0.003 0.706 C2 C3 #7 H3 20 1 5 0 108.612 111.000 -2.388 0.090 0.706 C4 C3 #7 H2 1 1 5 0 110.250 110.549 -0.299 0.001 0.636 C4 C3 #7 H3 1 1 5 0 108.125 110.549 -2.424 0.083 0.636 H2 C3 #7 H3 5 1 5 0 106.339 108.836 -2.497 0.072 0.516 C3 C4 #8 C5 1 1 1 0 110.954 109.608 1.346 0.033 0.851 C3 C4 #8 H4 1 1 5 0 110.053 110.549 -0.496 0.003 0.636 C3 C4 #8 H5 1 1 5 0 109.216 110.549 -1.333 0.025 0.636 C5 C4 #8 H4 1 1 5 0 109.957 110.549 -0.592 0.005 0.636 C5 C4 #8 H5 1 1 5 0 109.605 110.549 -0.944 0.013 0.636 H4 C4 #8 H5 5 1 5 0 106.967 108.836 -1.869 0.040 0.516 C4 C5 #9 C6 1 1 1 0 109.692 109.608 0.084 0.000 0.851 C4 C5 #9 H6 1 1 5 0 109.424 110.549 -1.125 0.018 0.636 C4 C5 #9 H7 1 1 5 0 110.367 110.549 -0.182 0.000 0.636 C6 C5 #9 H6 1 1 5 0 109.281 110.549 -1.268 0.023 0.636 C6 C5 #9 H7 1 1 5 0 110.594 110.549 0.045 0.000 0.636 H6 C5 #9 H7 5 1 5 0 107.442 108.836 -1.394 0.022 0.516 C5 C6 #10 C7 1 1 20 0 110.729 108.659 2.070 0.095 1.021 C5 C6 #10 H8 1 1 5 0 107.374 110.549 -3.175 0.144 0.636 C5 C6 #10 H9 1 1 5 0 110.318 110.549 -0.231 0.001 0.636 C7 C6 #10 H8 20 1 5 0 111.729 111.000 0.729 0.008 0.706 C7 C6 #10 H9 20 1 5 0 109.849 111.000 -1.151 0.021 0.706 H8 C6 #10 H9 5 1 5 0 106.743 108.836 -2.093 0.050 0.516 C2 C7 #11 C6 20 20 1 0 116.083 113.313 2.770 0.083 0.502 C2 C7 #11 C8 20 20 20 4 88.893 90.294 -1.401 0.050 1.149 C2 C7 #11 H10 20 20 5 0 111.048 113.940 -2.892 0.105 0.564 C6 C7 #11 C8 1 20 20 0 117.584 113.313 4.271 0.195 0.502 C6 C7 #11 H10 1 20 5 0 108.818 114.057 -5.239 0.260 0.417 C8 C7 #11 H10 20 20 5 0 113.303 113.940 -0.637 0.005 0.564 C1 C8 #12 C7 3 20 20 4 84.710 88.961 -4.251 0.622 1.524 C1 C8 #12 C9 3 20 1 0 115.167 114.940 0.227 0.001 0.906 C1 C8 #12 C10 3 20 3 0 109.377 109.919 -0.542 0.006 0.982 C7 C8 #12 C9 20 20 1 0 118.343 113.313 5.030 0.269 0.502 C7 C8 #12 C10 20 20 3 0 114.857 118.273 -3.416 0.222 0.849 C9 C8 #12 C10 1 20 3 0 111.579 114.940 -3.361 0.230 0.906 C8 C9 #13 H11 20 1 5 0 110.645 111.000 -0.355 0.002 0.706 C8 C9 #13 H12 20 1 5 0 110.992 111.000 -0.008 0.000 0.706 C8 C9 #13 H13 20 1 5 0 112.497 111.000 1.497 0.034 0.706 H11 C9 #13 H12 5 1 5 0 107.755 108.836 -1.081 0.013 0.516 H11 C9 #13 H13 5 1 5 0 108.336 108.836 -0.500 0.003 0.516 H12 C9 #13 H13 5 1 5 0 106.402 108.836 -2.434 0.068 0.516 O2 C10 #14 C8 7 3 20 0 128.565 129.492 -0.927 0.014 0.713 O2 C10 #14 C11 7 3 3 1 116.537 117.024 -0.487 0.005 0.919 C8 C10 #14 C11 20 3 3 1 114.818 110.910 3.908 0.318 0.977 N1 C11 #15 C10 53 3 3 1 114.153 109.169 4.984 0.615 1.170 N1 C11 #15 H14 53 3 5 0 126.215 118.000 8.215 0.898 0.644 C10 C11 #15 H14 3 3 5 1 119.629 113.762 5.867 0.682 0.943 TOTAL ANGLE STRAIN ENERGY = 8.3727 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #5 C2 7 3 20 0 134.646 5.154 -0.010 -0.116 0.865 C2 C1 #5 O1 20 3 7 0 134.646 5.154 0.014 -0.033 -0.181 O1 C1 #5 C8 7 3 20 0 133.861 4.369 -0.010 -0.098 0.865 C8 C1 #5 O1 20 3 7 0 133.861 4.369 0.031 -0.062 -0.181 C2 C1 #5 C8 20 3 20 4 91.461 -3.339 0.014 -0.063 0.536 C8 C1 #5 C2 20 3 20 4 91.461 -3.339 0.031 -0.141 0.536 C1 C2 #6 C3 3 20 1 0 119.508 4.568 0.014 0.048 0.300 C3 C2 #6 C1 1 20 3 0 119.508 4.568 0.015 0.052 0.300 C1 C2 #6 C7 3 20 20 4 86.288 -2.673 0.014 -0.057 0.607 C7 C2 #6 C1 20 20 3 4 86.288 -2.673 0.047 -0.138 0.437 C1 C2 #6 H1 3 20 5 0 109.384 -3.605 0.014 0.006 -0.049 H1 C2 #6 C1 5 20 3 0 109.384 -3.605 0.008 -0.013 0.171 C3 C2 #6 C7 1 20 20 0 119.095 5.782 0.015 0.039 0.179 C7 C2 #6 C3 20 20 1 0 119.095 5.782 0.047 0.003 0.004 C3 C2 #6 H1 1 20 5 0 108.657 -5.400 0.015 -0.059 0.290 H1 C2 #6 C3 5 20 1 0 108.657 -5.400 0.008 -0.011 0.098 C7 C2 #6 H1 20 20 5 0 112.328 -1.612 0.047 -0.015 0.079 H1 C2 #6 C7 5 20 20 0 112.328 -1.612 0.008 -0.003 0.101 C2 C3 #7 C4 20 1 1 0 112.723 4.064 0.015 0.046 0.300 C4 C3 #7 C2 1 1 20 0 112.723 4.064 0.014 0.042 0.300 C2 C3 #7 H2 20 1 5 0 110.545 -0.455 0.015 -0.006 0.327 H2 C3 #7 C2 5 1 20 0 110.545 -0.455 0.003 0.000 0.069 C2 C3 #7 H3 20 1 5 0 108.612 -2.388 0.015 -0.029 0.327 H3 C3 #7 C2 5 1 20 0 108.612 -2.388 0.005 -0.002 0.069 C4 C3 #7 H2 1 1 5 0 110.250 -0.299 0.014 -0.002 0.227 H2 C3 #7 C4 5 1 1 0 110.250 -0.299 0.003 0.000 0.070 C4 C3 #7 H3 1 1 5 0 108.125 -2.424 0.014 -0.019 0.227 H3 C3 #7 C4 5 1 1 0 108.125 -2.424 0.005 -0.002 0.070 H2 C3 #7 H3 5 1 5 0 106.339 -2.497 0.003 -0.002 0.115 H3 C3 #7 H2 5 1 5 0 106.339 -2.497 0.005 -0.003 0.115 C3 C4 #8 C5 1 1 1 0 110.954 1.346 0.014 0.010 0.206 C5 C4 #8 C3 1 1 1 0 110.954 1.346 0.020 0.014 0.206 C3 C4 #8 H4 1 1 5 0 110.053 -0.496 0.014 -0.004 0.227 H4 C4 #8 C3 5 1 1 0 110.053 -0.496 0.004 0.000 0.070 C3 C4 #8 H5 1 1 5 0 109.216 -1.333 0.014 -0.010 0.227 H5 C4 #8 C3 5 1 1 0 109.216 -1.333 0.003 -0.001 0.070 C5 C4 #8 H4 1 1 5 0 109.957 -0.592 0.020 -0.007 0.227 H4 C4 #8 C5 5 1 1 0 109.957 -0.592 0.004 0.000 0.070 C5 C4 #8 H5 1 1 5 0 109.605 -0.944 0.020 -0.011 0.227 H5 C4 #8 C5 5 1 1 0 109.605 -0.944 0.003 0.000 0.070 H4 C4 #8 H5 5 1 5 0 106.967 -1.869 0.004 -0.002 0.115 H5 C4 #8 H4 5 1 5 0 106.967 -1.869 0.003 -0.002 0.115 C4 C5 #9 C6 1 1 1 0 109.692 0.084 0.020 0.001 0.206 C6 C5 #9 C4 1 1 1 0 109.692 0.084 0.015 0.001 0.206 C4 C5 #9 H6 1 1 5 0 109.424 -1.125 0.020 -0.013 0.227 H6 C5 #9 C4 5 1 1 0 109.424 -1.125 0.003 -0.001 0.070 C4 C5 #9 H7 1 1 5 0 110.367 -0.182 0.020 -0.002 0.227 H7 C5 #9 C4 5 1 1 0 110.367 -0.182 0.003 0.000 0.070 C6 C5 #9 H6 1 1 5 0 109.281 -1.268 0.015 -0.011 0.227 H6 C5 #9 C6 5 1 1 0 109.281 -1.268 0.003 -0.001 0.070 C6 C5 #9 H7 1 1 5 0 110.594 0.045 0.015 0.000 0.227 H7 C5 #9 C6 5 1 1 0 110.594 0.045 0.003 0.000 0.070 H6 C5 #9 H7 5 1 5 0 107.442 -1.394 0.003 -0.001 0.115 H7 C5 #9 H6 5 1 5 0 107.442 -1.394 0.003 -0.001 0.115 C5 C6 #10 C7 1 1 20 0 110.729 2.070 0.015 0.023 0.300 C7 C6 #10 C5 20 1 1 0 110.729 2.070 0.028 0.044 0.300 C5 C6 #10 H8 1 1 5 0 107.374 -3.175 0.015 -0.027 0.227 H8 C6 #10 C5 5 1 1 0 107.374 -3.175 0.001 0.000 0.070 C5 C6 #10 H9 1 1 5 0 110.318 -0.231 0.015 -0.002 0.227 H9 C6 #10 C5 5 1 1 0 110.318 -0.231 0.003 0.000 0.070 C7 C6 #10 H8 20 1 5 0 111.729 0.729 0.028 0.017 0.327 H8 C6 #10 C7 5 1 20 0 111.729 0.729 0.001 0.000 0.069 C7 C6 #10 H9 20 1 5 0 109.849 -1.151 0.028 -0.027 0.327 H9 C6 #10 C7 5 1 20 0 109.849 -1.151 0.003 -0.001 0.069 H8 C6 #10 H9 5 1 5 0 106.743 -2.093 0.001 0.000 0.115 H9 C6 #10 H8 5 1 5 0 106.743 -2.093 0.003 -0.002 0.115 C2 C7 #11 C6 20 20 1 0 116.083 2.770 0.047 0.001 0.004 C6 C7 #11 C2 1 20 20 0 116.083 2.770 0.028 0.035 0.179 C2 C7 #11 C8 20 20 20 4 88.893 -1.401 0.047 -0.047 0.283 C8 C7 #11 C2 20 20 20 4 88.893 -1.401 0.076 -0.076 0.283 C2 C7 #11 H10 20 20 5 0 111.048 -2.892 0.047 -0.027 0.079 H10 C7 #11 C2 5 20 20 0 111.048 -2.892 0.006 -0.004 0.101 C6 C7 #11 C8 1 20 20 0 117.584 4.271 0.028 0.054 0.179 C8 C7 #11 C6 20 20 1 0 117.584 4.271 0.076 0.003 0.004 C6 C7 #11 H10 1 20 5 0 108.818 -5.239 0.028 -0.108 0.290 H10 C7 #11 C6 5 20 1 0 108.818 -5.239 0.006 -0.008 0.098 C8 C7 #11 H10 20 20 5 0 113.303 -0.637 0.076 -0.010 0.079 H10 C7 #11 C8 5 20 20 0 113.303 -0.637 0.006 -0.001 0.101 C1 C8 #12 C7 3 20 20 4 84.710 -4.251 0.031 -0.203 0.607 C7 C8 #12 C1 20 20 3 4 84.710 -4.251 0.076 -0.356 0.437 C1 C8 #12 C9 3 20 1 0 115.167 0.227 0.031 0.005 0.300 C9 C8 #12 C1 1 20 3 0 115.167 0.227 0.020 0.003 0.300 C1 C8 #12 C10 3 20 3 0 109.377 -0.542 0.031 -0.013 0.300 C10 C8 #12 C1 3 20 3 0 109.377 -0.542 0.035 -0.014 0.300 C7 C8 #12 C9 20 20 1 0 118.343 5.030 0.076 0.004 0.004 C9 C8 #12 C7 1 20 20 0 118.343 5.030 0.020 0.044 0.179 C7 C8 #12 C10 20 20 3 0 114.857 -3.416 0.076 -0.196 0.300 C10 C8 #12 C7 3 20 20 0 114.857 -3.416 0.035 -0.090 0.300 C9 C8 #12 C10 1 20 3 0 111.579 -3.361 0.020 -0.050 0.300 C10 C8 #12 C9 3 20 1 0 111.579 -3.361 0.035 -0.089 0.300 C8 C9 #13 H11 20 1 5 0 110.645 -0.355 0.020 -0.006 0.327 H11 C9 #13 C8 5 1 20 0 110.645 -0.355 0.002 0.000 0.069 C8 C9 #13 H12 20 1 5 0 110.992 -0.008 0.020 0.000 0.327 H12 C9 #13 C8 5 1 20 0 110.992 -0.008 0.003 0.000 0.069 C8 C9 #13 H13 20 1 5 0 112.497 1.497 0.020 0.024 0.327 H13 C9 #13 C8 5 1 20 0 112.497 1.497 0.001 0.000 0.069 H11 C9 #13 H12 5 1 5 0 107.755 -1.081 0.002 -0.001 0.115 H12 C9 #13 H11 5 1 5 0 107.755 -1.081 0.003 -0.001 0.115 H11 C9 #13 H13 5 1 5 0 108.336 -0.500 0.002 0.000 0.115 H13 C9 #13 H11 5 1 5 0 108.336 -0.500 0.001 0.000 0.115 H12 C9 #13 H13 5 1 5 0 106.402 -2.434 0.003 -0.002 0.115 H13 C9 #13 H12 5 1 5 0 106.402 -2.434 0.001 0.000 0.115 O2 C10 #14 C8 7 3 20 0 128.565 -0.927 0.002 -0.005 0.865 C8 C10 #14 O2 20 3 7 0 128.565 -0.927 0.035 0.015 -0.181 O2 C10 #14 C11 7 3 3 1 116.537 -0.487 0.002 -0.002 0.866 C11 C10 #14 O2 3 3 7 1 116.537 -0.487 -0.008 -0.001 -0.093 C8 C10 #14 C11 20 3 3 1 114.818 3.908 0.035 0.103 0.300 C11 C10 #14 C8 3 3 20 1 114.818 3.908 -0.008 -0.023 0.300 N1 C11 #15 C10 53 3 3 1 114.153 4.984 -0.009 -0.033 0.300 C10 C11 #15 N1 3 3 53 1 114.153 4.984 -0.008 -0.029 0.300 N1 C11 #15 H14 53 3 5 0 126.215 8.215 -0.009 -0.055 0.300 H14 C11 #15 N1 5 3 53 0 126.215 8.215 -0.006 -0.013 0.100 C10 C11 #15 H14 3 3 5 1 119.629 5.867 -0.008 -0.029 0.251 H14 C11 #15 C10 5 3 3 1 119.629 5.867 -0.006 -0.012 0.133 TOTAL STRETCH-BEND STRAIN ENERGY = -1.8648 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 C8 #12 7 3 20 20 -1.912 0.012 0.151 O1 C1 C8 C2 #6 7 3 20 20 1.887 0.012 0.151 C2 C1 C8 O1 #1 20 3 20 7 -1.361 0.006 0.151 O2 C10 C8 C11 #15 7 3 20 3 -3.090 0.028 0.134 O2 C10 C11 C8 #12 7 3 3 20 2.700 0.021 0.134 C8 C10 C11 O2 #2 20 3 3 7 -2.661 0.021 0.134 N1 C11 C10 H14 #29 53 3 3 5 0.528 0.001 0.130 N1 C11 H14 C10 #14 53 3 5 3 -0.597 0.001 0.130 C10 C11 H14 N1 #3 3 3 5 53 0.554 0.001 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.1030 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #5 C2 #6 C3 7 3 20 1 0 -37.922 0.270 0.000 0.400 0.400 O1 C1 #5 C2 #6 C7 7 3 20 20 0 -159.469 0.000 0.000 0.000 0.000 O1 C1 #5 C2 #6 H1 7 3 20 5 0 88.150 -0.059 0.000 0.000 -0.131 O1 C1 #5 C8 #12 C7 7 3 20 20 0 159.825 0.000 0.000 0.000 0.000 O1 C1 #5 C8 #12 C9 7 3 20 1 0 40.925 0.263 0.000 0.400 0.400 O1 C1 #5 C8 #12 C10 7 3 20 3 0 -85.660 0.553 0.000 0.400 0.400 O2 C10 #14 C8 #12 C1 7 3 20 3 0 -138.719 0.486 0.000 0.400 0.400 O2 C10 #14 C8 #12 C7 7 3 20 20 0 -45.553 0.000 0.000 0.000 0.000 O2 C10 #14 C8 #12 C9 7 3 20 1 0 92.682 0.627 0.000 0.400 0.400 O2 C10 #14 C11 #15 N1 7 3 3 53 1 69.589 0.527 0.000 0.600 0.000 O2 C10 #14 C11 #15 H14 7 3 3 5 1 -111.018 -0.235 0.000 0.177 -0.412 N1 C11 #15 C10 #14 C8 53 3 3 20 1 -113.386 0.505 0.000 0.600 0.000 C1 C2 #6 C3 #7 C4 3 20 1 1 0 -74.501 0.048 0.000 0.000 0.350 C1 C2 #6 C3 #7 H2 3 20 1 5 0 49.394 0.026 0.000 0.000 0.350 C1 C2 #6 C3 #7 H3 3 20 1 5 0 165.703 0.047 0.000 0.000 0.350 C1 C2 #6 C7 #11 C6 3 20 20 1 0 98.574 0.143 0.000 0.000 0.200 C1 C2 #6 C7 #11 C8 3 20 20 20 4 -21.837 0.000 0.000 0.000 0.000 C1 C2 #6 C7 #11 H10 3 20 20 5 0 -136.452 0.069 0.000 0.000 0.083 C1 C8 #12 C7 #11 C2 3 20 20 20 4 21.631 0.000 0.000 0.000 0.000 C1 C8 #12 C7 #11 C6 3 20 20 1 0 -97.452 0.138 0.000 0.000 0.200 C1 C8 #12 C7 #11 H10 3 20 20 5 0 134.138 0.072 0.000 0.000 0.083 C1 C8 #12 C9 #13 H11 3 20 1 5 0 162.110 0.071 0.000 0.000 0.350 C1 C8 #12 C9 #13 H12 3 20 1 5 0 -78.313 0.074 0.000 0.000 0.350 C1 C8 #12 C9 #13 H13 3 20 1 5 0 40.783 0.081 0.000 0.000 0.350 C1 C8 #12 C10 #14 C11 3 20 3 3 2 44.686 0.000 0.000 0.000 0.000 C2 C1 #5 C8 #12 C7 20 3 20 20 4 -22.063 -0.211 0.000 0.000 -0.300 C2 C1 #5 C8 #12 C9 20 3 20 1 0 -140.963 -0.218 0.000 0.000 -0.300 C2 C1 #5 C8 #12 C10 20 3 20 3 0 92.452 -0.169 0.000 0.000 -0.300 C2 C3 #7 C4 #8 C5 20 1 1 1 0 -50.167 0.019 0.000 0.000 0.300 C2 C3 #7 C4 #8 H4 20 1 1 5 0 71.761 0.028 0.000 0.000 0.300 C2 C3 #7 C4 #8 H5 20 1 1 5 0 -171.096 0.016 0.000 0.000 0.300 C2 C7 #11 C6 #10 C5 20 20 1 1 0 37.972 0.104 0.000 0.000 0.350 C2 C7 #11 C6 #10 H8 20 20 1 5 0 -81.666 0.104 0.000 0.000 0.361 C2 C7 #11 C6 #10 H9 20 20 1 5 0 160.068 0.090 0.000 0.000 0.361 C2 C7 #11 C8 #12 C9 20 20 20 1 0 137.435 0.075 -0.063 -0.064 0.140 C2 C7 #11 C8 #12 C10 20 20 20 3 0 -87.294 0.000 0.000 0.000 0.000 C3 C2 #6 C1 #5 C8 1 20 3 20 0 143.991 -0.196 0.000 0.000 -0.300 C3 C2 #6 C7 #11 C6 1 20 20 1 0 -23.347 0.134 0.000 0.000 0.200 C3 C2 #6 C7 #11 C8 1 20 20 20 0 -143.759 0.064 -0.063 -0.064 0.140 C3 C2 #6 C7 #11 H10 1 20 20 5 0 101.627 0.377 0.067 0.081 0.347 C3 C4 #8 C5 #9 C6 1 1 1 1 0 67.710 0.667 0.103 0.681 0.332 C3 C4 #8 C5 #9 H6 1 1 1 5 0 -172.417 0.002 0.639 -0.630 0.264 C3 C4 #8 C5 #9 H7 1 1 1 5 0 -54.388 0.095 0.639 -0.630 0.264 C4 C3 #7 C2 #6 C7 1 1 20 20 0 28.786 0.186 0.000 0.000 0.350 C4 C3 #7 C2 #6 H1 1 1 20 5 0 159.085 0.095 0.000 0.000 0.350 C4 C5 #9 C6 #10 C7 1 1 1 20 0 -60.079 0.000 0.000 0.000 0.300 C4 C5 #9 C6 #10 H8 1 1 1 5 0 62.141 -0.023 0.639 -0.630 0.264 C4 C5 #9 C6 #10 H9 1 1 1 5 0 178.100 0.000 0.639 -0.630 0.264 C5 C4 #8 C3 #7 H2 1 1 1 5 0 -174.224 0.001 0.639 -0.630 0.264 C5 C4 #8 C3 #7 H3 1 1 1 5 0 69.909 -0.109 0.639 -0.630 0.264 C5 C6 #10 C7 #11 C8 1 1 20 20 0 141.357 0.252 0.000 0.000 0.350 C5 C6 #10 C7 #11 H10 1 1 20 5 0 -88.134 0.158 0.000 0.000 0.350 C6 C5 #9 C4 #8 H4 1 1 1 5 0 -54.274 0.097 0.639 -0.630 0.264 C6 C5 #9 C4 #8 H5 1 1 1 5 0 -171.591 0.003 0.639 -0.630 0.264 C6 C7 #11 C2 #6 H1 1 20 20 5 0 -151.980 0.177 0.067 0.081 0.347 C6 C7 #11 C8 #12 C9 1 20 20 1 0 18.353 0.157 0.000 0.000 0.200 C6 C7 #11 C8 #12 C10 1 20 20 3 0 153.623 0.081 0.000 0.000 0.200 C7 C2 #6 C1 #5 C8 20 20 3 20 4 22.444 -0.208 0.000 0.000 -0.300 C7 C2 #6 C3 #7 H2 20 20 1 5 0 152.680 0.155 0.000 0.000 0.361 C7 C2 #6 C3 #7 H3 20 20 1 5 0 -91.010 0.190 0.000 0.000 0.361 C7 C6 #10 C5 #9 H6 20 1 1 5 0 179.961 0.000 0.000 0.000 0.300 C7 C6 #10 C5 #9 H7 20 1 1 5 0 61.883 0.001 0.000 0.000 0.300 C7 C8 #12 C9 #13 H11 20 20 1 5 0 64.194 0.004 0.000 0.000 0.361 C7 C8 #12 C9 #13 H12 20 20 1 5 0 -176.228 0.004 0.000 0.000 0.361 C7 C8 #12 C9 #13 H13 20 20 1 5 0 -57.133 0.002 0.000 0.000 0.361 C7 C8 #12 C10 #14 C11 20 20 3 3 2 137.852 0.000 0.000 0.000 0.000 C8 C1 #5 C2 #6 H1 20 3 20 5 0 -89.937 0.042 0.000 0.000 0.085 C8 C7 #11 C2 #6 H1 20 20 20 5 0 87.608 0.105 -0.057 0.000 0.307 C8 C7 #11 C6 #10 H8 20 20 1 5 0 21.719 0.256 0.000 0.000 0.361 C8 C7 #11 C6 #10 H9 20 20 1 5 0 -96.547 0.241 0.000 0.000 0.361 C8 C10 #14 C11 #15 H14 20 3 3 5 1 66.007 0.501 0.000 0.600 0.000 C9 C8 #12 C7 #11 H10 1 20 20 5 0 -110.057 0.417 0.067 0.081 0.347 C9 C8 #12 C10 #14 C11 1 20 3 3 2 -83.914 0.000 0.000 0.000 0.000 C10 C8 #12 C7 #11 H10 3 20 20 5 0 25.213 0.052 0.000 0.000 0.083 C10 C8 #12 C9 #13 H11 3 20 1 5 0 -72.437 0.036 0.000 0.000 0.350 C10 C8 #12 C9 #13 H12 3 20 1 5 0 47.141 0.038 0.000 0.000 0.350 C10 C8 #12 C9 #13 H13 3 20 1 5 0 166.237 0.044 0.000 0.000 0.350 H1 C2 #6 C3 #7 H2 5 20 1 5 0 -77.020 0.064 0.000 0.000 0.344 H1 C2 #6 C3 #7 H3 5 20 1 5 0 39.290 0.092 0.000 0.000 0.344 H1 C2 #6 C7 #11 H10 5 20 20 5 0 -27.006 0.245 0.000 0.000 0.424 H2 C3 #7 C4 #8 H4 5 1 1 5 0 -52.296 -0.626 0.284 -1.386 0.314 H2 C3 #7 C4 #8 H5 5 1 1 5 0 64.847 -0.928 0.284 -1.386 0.314 H3 C3 #7 C4 #8 H4 5 1 1 5 0 -168.163 -0.026 0.284 -1.386 0.314 H3 C3 #7 C4 #8 H5 5 1 1 5 0 -51.019 -0.589 0.284 -1.386 0.314 H4 C4 #8 C5 #9 H6 5 1 1 5 0 65.599 -0.942 0.284 -1.386 0.314 H4 C4 #8 C5 #9 H7 5 1 1 5 0 -176.371 -0.002 0.284 -1.386 0.314 H5 C4 #8 C5 #9 H6 5 1 1 5 0 -51.718 -0.610 0.284 -1.386 0.314 H5 C4 #8 C5 #9 H7 5 1 1 5 0 66.312 -0.955 0.284 -1.386 0.314 H6 C5 #9 C6 #10 H8 5 1 1 5 0 -57.819 -0.774 0.284 -1.386 0.314 H6 C5 #9 C6 #10 H9 5 1 1 5 0 58.140 -0.782 0.284 -1.386 0.314 H7 C5 #9 C6 #10 H8 5 1 1 5 0 -175.897 -0.003 0.284 -1.386 0.314 H7 C5 #9 C6 #10 H9 5 1 1 5 0 -59.938 -0.825 0.284 -1.386 0.314 H8 C6 #10 C7 #11 H10 5 1 20 5 0 152.228 0.152 0.000 0.000 0.344 H9 C6 #10 C7 #11 H10 5 1 20 5 0 33.962 0.137 0.000 0.000 0.344 TOTAL TORSION STRAIN ENERGY = 1.2701 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -17.970 11.882 40.235 -28.353 -32.617 2.765 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O1 #1 3.630 -0.069 0.094 -0.163 -18.342 3.717 0.070 N1 #3 O2 #2 2.880 0.691 1.422 -0.731 -17.277 3.717 0.070 N2 #4 O1 #1 4.283 -0.044 0.011 -0.055 16.161 3.717 0.070 N2 #4 O2 #2 3.705 -0.070 0.073 -0.143 18.650 3.717 0.070 C1 #5 O2 #2 3.648 -0.063 0.102 -0.165 -17.813 3.776 0.066 C1 #5 N1 #3 3.412 0.054 0.408 -0.354 15.870 3.938 0.070 C1 #5 N2 #4 4.135 -0.064 0.037 -0.101 -13.621 3.938 0.070 C2 #6 O2 #2 3.773 -0.066 0.061 -0.127 -2.624 3.747 0.067 C2 #6 N1 #3 3.956 -0.069 0.061 -0.130 1.567 3.914 0.070 C2 #6 N2 #4 4.430 -0.048 0.014 -0.062 -1.454 3.914 0.070 C3 #7 O1 #1 3.252 0.047 0.382 -0.335 0.000 3.747 0.067 C4 #8 O1 #1 3.871 -0.064 0.044 -0.107 0.000 3.747 0.067 C4 #8 C1 #5 3.315 0.161 0.593 -0.431 0.000 3.961 0.068 C5 #9 C1 #5 3.785 -0.062 0.120 -0.182 0.000 3.961 0.068 C5 #9 C2 #6 2.913 1.259 2.212 -0.953 0.000 3.938 0.068 C6 #10 O1 #1 4.065 -0.055 0.023 -0.078 0.000 3.747 0.067 C6 #10 C1 #5 3.084 0.625 1.312 -0.687 0.000 3.961 0.068 C6 #10 C3 #7 3.036 0.723 1.456 -0.732 0.000 3.938 0.068 C7 #11 O1 #1 3.317 0.007 0.302 -0.294 0.000 3.747 0.067 C7 #11 O2 #2 3.177 0.112 0.501 -0.389 0.000 3.747 0.067 C7 #11 N1 #3 4.441 -0.047 0.013 -0.061 0.000 3.914 0.070 C7 #11 C4 #8 2.954 1.054 1.927 -0.873 0.000 3.938 0.068 C8 #12 N1 #3 3.457 0.012 0.326 -0.314 2.684 3.914 0.070 C8 #12 N2 #4 4.401 -0.050 0.015 -0.065 -2.926 3.914 0.070 C8 #12 C3 #7 3.600 -0.035 0.208 -0.243 0.000 3.938 0.068 C8 #12 C4 #8 4.027 -0.066 0.051 -0.117 0.000 3.938 0.068 C8 #12 C5 #9 3.889 -0.068 0.080 -0.147 0.000 3.938 0.068 C9 #13 O1 #1 3.184 0.104 0.488 -0.384 0.000 3.747 0.067 C9 #13 O2 #2 3.376 -0.018 0.244 -0.263 0.000 3.747 0.067 C9 #13 N1 #3 4.479 -0.046 0.012 -0.058 0.000 3.914 0.070 C9 #13 C2 #6 3.556 -0.022 0.242 -0.264 0.000 3.938 0.068 C9 #13 C5 #9 4.468 -0.046 0.013 -0.059 0.000 3.938 0.068 C9 #13 C6 #10 3.066 0.625 1.313 -0.688 0.000 3.938 0.068 C10 #14 O1 #1 3.358 0.000 0.282 -0.282 -21.536 3.776 0.066 C10 #14 N2 #4 3.344 0.113 0.517 -0.404 -14.039 3.938 0.070 C10 #14 C2 #6 3.042 0.765 1.515 -0.751 2.207 3.961 0.068 C10 #14 C3 #7 4.559 -0.043 0.011 -0.054 0.000 3.961 0.068 C10 #14 C6 #10 4.017 -0.067 0.057 -0.124 0.000 3.961 0.068 C11 #15 O1 #1 3.211 0.101 0.478 -0.377 2.705 3.776 0.066 C11 #15 C1 #5 2.912 1.463 2.494 -1.030 -1.818 3.984 0.068 C11 #15 C2 #6 3.768 -0.060 0.127 -0.188 -0.215 3.961 0.068 C11 #15 C7 #11 3.873 -0.067 0.090 -0.157 0.000 3.961 0.068 C11 #15 C9 #13 3.310 0.167 0.602 -0.435 0.000 3.961 0.068 H1 #16 O1 #1 3.064 -0.027 0.085 -0.113 0.000 3.280 0.036 H1 #16 O2 #2 3.480 -0.032 0.017 -0.049 0.000 3.280 0.036 H1 #16 N1 #3 3.393 -0.027 0.055 -0.082 0.000 3.563 0.030 H1 #16 N2 #4 3.661 -0.029 0.021 -0.050 0.000 3.563 0.030 H1 #16 C4 #8 3.441 -0.026 0.050 -0.075 0.000 3.599 0.028 H1 #16 C5 #9 3.785 -0.026 0.015 -0.040 0.000 3.599 0.028 H1 #16 C6 #10 3.537 -0.028 0.035 -0.063 0.000 3.599 0.028 H1 #16 C8 #12 2.704 0.427 0.785 -0.358 0.000 3.599 0.028 H1 #16 C10 #14 2.934 0.138 0.358 -0.220 0.000 3.633 0.027 H1 #16 C11 #15 3.532 -0.027 0.039 -0.066 0.000 3.633 0.027 H2 #17 O1 #1 3.056 -0.027 0.088 -0.115 0.000 3.280 0.036 H2 #17 C1 #5 2.857 0.217 0.478 -0.261 0.000 3.633 0.027 H2 #17 C5 #9 3.464 -0.027 0.045 -0.072 0.000 3.599 0.028 H2 #17 C7 #11 3.545 -0.028 0.034 -0.062 0.000 3.599 0.028 H2 #17 H1 #16 2.598 0.010 0.113 -0.103 0.000 2.970 0.022 H3 #18 C1 #5 3.537 -0.027 0.039 -0.065 0.000 3.633 0.027 H3 #18 C5 #9 2.812 0.245 0.523 -0.278 0.000 3.599 0.028 H3 #18 C6 #10 3.564 -0.028 0.032 -0.060 0.000 3.599 0.028 H3 #18 C7 #11 3.156 0.010 0.142 -0.132 0.000 3.599 0.028 H3 #18 H1 #16 2.329 0.177 0.386 -0.209 0.000 2.970 0.022 H4 #19 O1 #1 3.424 -0.034 0.021 -0.055 0.000 3.280 0.036 H4 #19 C1 #5 3.126 0.028 0.175 -0.146 0.000 3.633 0.027 H4 #19 C2 #6 2.880 0.166 0.404 -0.239 0.000 3.599 0.028 H4 #19 C6 #10 2.688 0.461 0.832 -0.371 0.000 3.599 0.028 H4 #19 C7 #11 3.246 -0.008 0.102 -0.110 0.000 3.599 0.028 H4 #19 H2 #17 2.451 0.071 0.221 -0.150 0.000 2.970 0.022 H4 #19 H3 #18 3.044 -0.021 0.016 -0.037 0.000 2.970 0.022 H5 #20 C2 #6 3.464 -0.026 0.046 -0.072 0.000 3.599 0.028 H5 #20 C6 #10 3.443 -0.026 0.049 -0.075 0.000 3.599 0.028 H5 #20 H2 #17 2.518 0.036 0.163 -0.126 0.000 2.970 0.022 H5 #20 H3 #18 2.397 0.109 0.283 -0.173 0.000 2.970 0.022 H6 #21 C3 #7 3.455 -0.026 0.047 -0.073 0.000 3.599 0.028 H6 #21 C7 #11 3.461 -0.026 0.046 -0.072 0.000 3.599 0.028 H6 #21 H4 #19 2.528 0.032 0.156 -0.123 0.000 2.970 0.022 H6 #21 H5 #20 2.433 0.082 0.240 -0.158 0.000 2.970 0.022 H7 #22 C2 #6 3.138 0.015 0.152 -0.137 0.000 3.599 0.028 H7 #22 C3 #7 2.720 0.396 0.740 -0.345 0.000 3.599 0.028 H7 #22 C7 #11 2.780 0.291 0.590 -0.299 0.000 3.599 0.028 H7 #22 H3 #18 2.580 0.015 0.122 -0.108 0.000 2.970 0.022 H7 #22 H4 #19 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H7 #22 H5 #20 2.541 0.027 0.146 -0.119 0.000 2.970 0.022 H8 #23 C1 #5 3.036 0.068 0.245 -0.177 0.000 3.633 0.027 H8 #23 C2 #6 3.086 0.033 0.186 -0.153 0.000 3.599 0.028 H8 #23 C3 #7 3.446 -0.026 0.049 -0.075 0.000 3.599 0.028 H8 #23 C4 #8 2.710 0.414 0.766 -0.352 0.000 3.599 0.028 H8 #23 C8 #12 2.747 0.345 0.668 -0.323 0.000 3.599 0.028 H8 #23 C9 #13 2.666 0.513 0.904 -0.391 0.000 3.599 0.028 H8 #23 H4 #19 2.445 0.075 0.227 -0.153 0.000 2.970 0.022 H8 #23 H6 #21 2.429 0.085 0.244 -0.159 0.000 2.970 0.022 H8 #23 H7 #22 3.046 -0.021 0.016 -0.037 0.000 2.970 0.022 H9 #24 C2 #6 3.541 -0.028 0.035 -0.062 0.000 3.599 0.028 H9 #24 C4 #8 3.454 -0.026 0.047 -0.073 0.000 3.599 0.028 H9 #24 C8 #12 3.227 -0.005 0.109 -0.114 0.000 3.599 0.028 H9 #24 C9 #13 3.385 -0.023 0.061 -0.084 0.000 3.599 0.028 H9 #24 H6 #21 2.477 0.056 0.196 -0.140 0.000 2.970 0.022 H9 #24 H7 #22 2.509 0.040 0.170 -0.129 0.000 2.970 0.022 H10 #25 O2 #2 2.838 0.030 0.215 -0.186 0.000 3.280 0.036 H10 #25 C1 #5 3.034 0.069 0.246 -0.177 0.000 3.633 0.027 H10 #25 C3 #7 3.269 -0.012 0.093 -0.105 0.000 3.599 0.028 H10 #25 C4 #8 3.674 -0.028 0.021 -0.049 0.000 3.599 0.028 H10 #25 C5 #9 2.983 0.084 0.274 -0.190 0.000 3.599 0.028 H10 #25 C9 #13 3.371 -0.022 0.064 -0.086 0.000 3.599 0.028 H10 #25 C10 #14 2.776 0.333 0.647 -0.314 0.000 3.633 0.027 H10 #25 H1 #16 2.433 0.082 0.240 -0.157 0.000 2.970 0.022 H10 #25 H7 #22 2.858 -0.020 0.035 -0.055 0.000 2.970 0.022 H10 #25 H8 #23 3.039 -0.021 0.016 -0.037 0.000 2.970 0.022 H10 #25 H9 #24 2.339 0.167 0.370 -0.203 0.000 2.970 0.022 H11 #26 O2 #2 3.357 -0.035 0.027 -0.062 0.000 3.280 0.036 H11 #26 C1 #5 3.525 -0.027 0.040 -0.067 0.000 3.633 0.027 H11 #26 C6 #10 3.189 0.002 0.126 -0.123 0.000 3.599 0.028 H11 #26 C7 #11 2.985 0.082 0.272 -0.189 0.000 3.599 0.028 H11 #26 C10 #14 2.906 0.164 0.398 -0.234 0.000 3.633 0.027 H11 #26 C11 #15 3.895 -0.024 0.011 -0.035 0.000 3.633 0.027 H11 #26 H8 #23 2.928 -0.021 0.026 -0.047 0.000 2.970 0.022 H11 #26 H9 #24 3.137 -0.020 0.011 -0.030 0.000 2.970 0.022 H12 #27 O1 #1 3.272 -0.036 0.037 -0.074 0.000 3.280 0.036 H12 #27 O2 #2 3.597 -0.029 0.011 -0.039 0.000 3.280 0.036 H12 #27 C1 #5 3.019 0.077 0.260 -0.183 0.000 3.633 0.027 H12 #27 C7 #11 3.617 -0.028 0.026 -0.054 0.000 3.599 0.028 H12 #27 C10 #14 2.711 0.458 0.823 -0.365 0.000 3.633 0.027 H12 #27 C11 #15 2.996 0.092 0.284 -0.192 0.000 3.633 0.027 H13 #28 O1 #1 3.157 -0.034 0.059 -0.093 0.000 3.280 0.036 H13 #28 C1 #5 2.765 0.351 0.672 -0.322 0.000 3.633 0.027 H13 #28 C2 #6 3.725 -0.027 0.018 -0.045 0.000 3.599 0.028 H13 #28 C6 #10 2.865 0.181 0.428 -0.247 0.000 3.599 0.028 H13 #28 C7 #11 2.961 0.098 0.298 -0.199 0.000 3.599 0.028 H13 #28 C10 #14 3.512 -0.026 0.042 -0.068 0.000 3.633 0.027 H13 #28 H8 #23 2.111 0.645 1.037 -0.392 0.000 2.970 0.022 H14 #29 O1 #1 3.367 -0.035 0.026 -0.061 -3.324 3.280 0.036 H14 #29 O2 #2 3.075 -0.029 0.082 -0.110 -2.726 3.280 0.036 H14 #29 N2 #4 3.220 -0.010 0.105 -0.115 -1.691 3.563 0.030 H14 #29 C1 #5 3.346 -0.017 0.077 -0.094 2.722 3.633 0.027 H14 #29 C8 #12 3.001 0.073 0.256 -0.183 0.519 3.599 0.028 H14 #29 C9 #13 3.254 -0.009 0.099 -0.108 0.000 3.599 0.028 H14 #29 H12 #27 2.594 0.011 0.115 -0.104 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (E)-3-PHENYLMETHYLENE-2-OXETANONE 981051422 New Structure Name/Conformational Index: VIWCOT RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 COO C2 #2 CE4R C3 #3 CR4R C4 #4 C=C C5 #5 CB C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 CB O1 #11 OC=O O2 #12 O=CO H1 #13 HC H2 #14 HC H3 #15 HC H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 C2 #2 30 C3 #3 20 C4 #4 2 C5 #5 37 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 37 O1 #11 6 O2 #12 7 H1 #13 5 H2 #14 5 H3 #15 5 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 O1 #11 0.000 O2 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.791 C2 #2 -0.240 C3 #3 0.396 C4 #4 -0.147 C5 #5 0.028 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 -0.150 O1 #11 -0.408 O2 #12 -0.570 H1 #13 0.000 H2 #14 0.000 H3 #15 0.150 H4 #16 0.150 H5 #17 0.150 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 16.54361 Bond Stretching 1.78768 Angle Bending 4.25512 Out-of-Plane Bending 0.00801 Stretch-Bend -0.34788 Bond Torsion Rotatable Bonds 1.76058 Ring Bonds 1.05308 Total Torsion 2.81366 Nonbonded vdW Repulsion 32.55565 vdW Attraction -16.24311 Net vdW 16.31254 Electrostatic -8.28551 RMS gradient = 2.61E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 3 30 1 1.448 1.471 -0.023 0.184 4.481 C1 #1 O1 #11 3 6 0 1.349 1.355 -0.006 0.014 5.801 C1 #1 O2 #12 3 7 0 1.213 1.222 -0.009 0.074 12.950 C2 #2 C3 #3 30 20 0 1.500 1.507 -0.007 0.014 3.977 C2 #2 C4 #4 30 2 0 1.334 1.331 0.003 0.006 8.166 C3 #3 O1 #11 20 6 0 1.448 1.433 0.015 0.090 5.623 C3 #3 H1 #13 20 5 0 1.094 1.093 0.001 0.001 4.852 C3 #3 H2 #14 20 5 0 1.094 1.093 0.001 0.001 4.852 C4 #4 C5 #5 2 37 1 1.468 1.449 0.019 0.127 5.007 C4 #4 H3 #15 2 5 0 1.089 1.083 0.006 0.014 5.170 C5 #5 C6 #6 37 37 0 1.400 1.374 0.026 0.266 5.573 C5 #5 C10 #10 37 37 0 1.401 1.374 0.027 0.284 5.573 C6 #6 C7 #7 37 37 0 1.398 1.374 0.024 0.217 5.573 C6 #6 H4 #16 37 5 0 1.086 1.084 0.002 0.001 5.306 C7 #7 C8 #8 37 37 0 1.393 1.374 0.019 0.140 5.573 C7 #7 H5 #17 37 5 0 1.087 1.084 0.003 0.004 5.306 C8 #8 C9 #9 37 37 0 1.393 1.374 0.019 0.134 5.573 C8 #8 H6 #18 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #9 C10 #10 37 37 0 1.397 1.374 0.023 0.205 5.573 C9 #9 H7 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C10 #10 H8 #20 37 5 0 1.088 1.084 0.004 0.006 5.306 TOTAL BOND STRAIN ENERGY = 1.7877 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 30 3 6 7 94.013 93.191 0.822 0.023 1.530 C2 C1 #1 O2 30 3 7 1 135.913 129.010 6.903 0.966 0.972 O1 C1 #1 O2 6 3 7 0 130.074 124.425 5.649 0.776 1.155 C1 C2 #2 C3 3 30 20 7 86.109 89.957 -3.848 0.427 1.280 C1 C2 #2 C4 3 30 2 1 134.167 128.756 5.411 0.480 0.778 C3 C2 #2 C4 20 30 2 0 139.710 132.187 7.523 0.855 0.727 C2 C3 #3 O1 30 20 6 4 87.918 87.873 0.045 0.000 1.658 C2 C3 #3 H1 30 20 5 0 117.321 116.038 1.283 0.025 0.688 C2 C3 #3 H2 30 20 5 0 117.080 116.038 1.042 0.016 0.688 O1 C3 #3 H1 6 20 5 0 111.326 111.352 -0.026 0.000 0.818 O1 C3 #3 H2 6 20 5 0 111.613 111.352 0.261 0.001 0.818 H1 C3 #3 H2 5 20 5 0 109.733 109.107 0.626 0.004 0.439 C2 C4 #4 C5 30 2 37 1 127.369 123.816 3.553 0.229 0.849 C2 C4 #4 H3 30 2 5 0 117.246 120.000 -2.754 0.097 0.572 C5 C4 #4 H3 37 2 5 1 115.375 117.423 -2.048 0.046 0.491 C4 C5 #5 C6 2 37 37 1 122.448 119.695 2.753 0.116 0.712 C4 C5 #5 C10 2 37 37 1 118.796 119.695 -0.899 0.013 0.712 C6 C5 #5 C10 37 37 37 0 118.735 119.977 -1.242 0.023 0.669 C5 C6 #6 C7 37 37 37 0 120.567 119.977 0.590 0.005 0.669 C5 C6 #6 H4 37 37 5 0 121.008 120.571 0.437 0.002 0.563 C7 C6 #6 H4 37 37 5 0 118.411 120.571 -2.160 0.058 0.563 C6 C7 #7 C8 37 37 37 0 120.126 119.977 0.149 0.000 0.669 C6 C7 #7 H5 37 37 5 0 119.959 120.571 -0.612 0.005 0.563 C8 C7 #7 H5 37 37 5 0 119.913 120.571 -0.658 0.005 0.563 C7 C8 #8 C9 37 37 37 0 119.846 119.977 -0.131 0.000 0.669 C7 C8 #8 H6 37 37 5 0 120.088 120.571 -0.483 0.003 0.563 C9 C8 #8 H6 37 37 5 0 120.064 120.571 -0.507 0.003 0.563 C8 C9 #9 C10 37 37 37 0 120.034 119.977 0.057 0.000 0.669 C8 C9 #9 H7 37 37 5 0 120.025 120.571 -0.546 0.004 0.563 C10 C9 #9 H7 37 37 5 0 119.940 120.571 -0.631 0.005 0.563 C5 C10 #10 C9 37 37 37 0 120.681 119.977 0.704 0.007 0.669 C5 C10 #10 H8 37 37 5 0 120.522 120.571 -0.049 0.000 0.563 C9 C10 #10 H8 37 37 5 0 118.795 120.571 -1.776 0.039 0.563 C1 O1 #11 C3 3 6 20 4 91.960 91.216 0.744 0.021 1.748 TOTAL ANGLE STRAIN ENERGY = 4.2551 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 O1 30 3 6 10 94.013 0.822 -0.023 -0.014 0.300 O1 C1 #1 C2 6 3 30 10 94.013 0.822 -0.006 -0.004 0.300 C2 C1 #1 O2 30 3 7 2 135.913 6.903 -0.023 -0.121 0.300 O2 C1 #1 C2 7 3 30 2 135.913 6.903 -0.009 -0.046 0.300 O1 C1 #1 O2 6 3 7 0 130.074 5.649 -0.006 -0.040 0.494 O2 C1 #1 O1 7 3 6 0 130.074 5.649 -0.009 -0.072 0.578 C1 C2 #2 C3 3 30 20 9 86.109 -3.848 -0.023 0.068 0.300 C3 C2 #2 C1 20 30 3 9 86.109 -3.848 -0.007 0.020 0.300 C1 C2 #2 C4 3 30 2 2 134.167 5.411 -0.023 -0.095 0.300 C4 C2 #2 C1 2 30 3 2 134.167 5.411 0.003 0.013 0.300 C3 C2 #2 C4 20 30 2 0 139.710 7.523 -0.007 -0.039 0.300 C4 C2 #2 C3 2 30 20 0 139.710 7.523 0.003 0.018 0.300 C2 C3 #3 O1 30 20 6 4 87.918 0.045 -0.007 0.000 0.300 O1 C3 #3 C2 6 20 30 4 87.918 0.045 0.015 0.001 0.300 C2 C3 #3 H1 30 20 5 0 117.321 1.283 -0.007 -0.003 0.123 H1 C3 #3 C2 5 20 30 0 117.321 1.283 0.001 0.000 0.108 C2 C3 #3 H2 30 20 5 0 117.080 1.042 -0.007 -0.002 0.123 H2 C3 #3 C2 5 20 30 0 117.080 1.042 0.001 0.000 0.108 O1 C3 #3 H1 6 20 5 0 111.326 -0.026 0.015 0.000 0.312 H1 C3 #3 O1 5 20 6 0 111.326 -0.026 0.001 0.000 0.051 O1 C3 #3 H2 6 20 5 0 111.613 0.261 0.015 0.003 0.312 H2 C3 #3 O1 5 20 6 0 111.613 0.261 0.001 0.000 0.051 H1 C3 #3 H2 5 20 5 0 109.733 0.626 0.001 0.000 0.182 H2 C3 #3 H1 5 20 5 0 109.733 0.626 0.001 0.000 0.182 C2 C4 #4 C5 30 2 37 2 127.369 3.553 0.003 0.009 0.300 C5 C4 #4 C2 37 2 30 2 127.369 3.553 0.019 0.051 0.300 C2 C4 #4 H3 30 2 5 0 117.246 -2.754 0.003 -0.007 0.300 H3 C4 #4 C2 5 2 30 0 117.246 -2.754 0.006 -0.004 0.100 C5 C4 #4 H3 37 2 5 2 115.375 -2.048 0.019 -0.028 0.288 H3 C4 #4 C5 5 2 37 2 115.375 -2.048 0.006 -0.005 0.153 C4 C5 #5 C6 2 37 37 1 122.448 2.753 0.019 0.043 0.321 C6 C5 #5 C4 37 37 2 1 122.448 2.753 0.026 0.043 0.235 C4 C5 #5 C10 2 37 37 1 118.796 -0.899 0.019 -0.014 0.321 C10 C5 #5 C4 37 37 2 1 118.796 -0.899 0.027 -0.014 0.235 C6 C5 #5 C10 37 37 37 0 118.735 -1.242 0.026 0.034 -0.411 C10 C5 #5 C6 37 37 37 0 118.735 -1.242 0.027 0.035 -0.411 C5 C6 #6 C7 37 37 37 0 120.567 0.590 0.026 -0.016 -0.411 C7 C6 #6 C5 37 37 37 0 120.567 0.590 0.024 -0.015 -0.411 C5 C6 #6 H4 37 37 5 0 121.008 0.437 0.026 0.007 0.250 H4 C6 #6 C5 5 37 37 0 121.008 0.437 0.002 0.001 0.279 C7 C6 #6 H4 37 37 5 0 118.411 -2.160 0.024 -0.032 0.250 H4 C6 #6 C7 5 37 37 0 118.411 -2.160 0.002 -0.003 0.279 C6 C7 #7 C8 37 37 37 0 120.126 0.149 0.024 -0.004 -0.411 C8 C7 #7 C6 37 37 37 0 120.126 0.149 0.019 -0.003 -0.411 C6 C7 #7 H5 37 37 5 0 119.959 -0.612 0.024 -0.009 0.250 H5 C7 #7 C6 5 37 37 0 119.959 -0.612 0.003 -0.001 0.279 C8 C7 #7 H5 37 37 5 0 119.913 -0.658 0.019 -0.008 0.250 H5 C7 #7 C8 5 37 37 0 119.913 -0.658 0.003 -0.001 0.279 C7 C8 #8 C9 37 37 37 0 119.846 -0.131 0.019 0.003 -0.411 C9 C8 #8 C7 37 37 37 0 119.846 -0.131 0.019 0.003 -0.411 C7 C8 #8 H6 37 37 5 0 120.088 -0.483 0.019 -0.006 0.250 H6 C8 #8 C7 5 37 37 0 120.088 -0.483 0.003 -0.001 0.279 C9 C8 #8 H6 37 37 5 0 120.064 -0.507 0.019 -0.006 0.250 H6 C8 #8 C9 5 37 37 0 120.064 -0.507 0.003 -0.001 0.279 C8 C9 #9 C10 37 37 37 0 120.034 0.057 0.019 -0.001 -0.411 C10 C9 #9 C8 37 37 37 0 120.034 0.057 0.023 -0.001 -0.411 C8 C9 #9 H7 37 37 5 0 120.025 -0.546 0.019 -0.006 0.250 H7 C9 #9 C8 5 37 37 0 120.025 -0.546 0.003 -0.001 0.279 C10 C9 #9 H7 37 37 5 0 119.940 -0.631 0.023 -0.009 0.250 H7 C9 #9 C10 5 37 37 0 119.940 -0.631 0.003 -0.001 0.279 C5 C10 #10 C9 37 37 37 0 120.681 0.704 0.027 -0.020 -0.411 C9 C10 #10 C5 37 37 37 0 120.681 0.704 0.023 -0.017 -0.411 C5 C10 #10 H8 37 37 5 0 120.522 -0.049 0.027 -0.001 0.250 H8 C10 #10 C5 5 37 37 0 120.522 -0.049 0.004 0.000 0.279 C9 C10 #10 H8 37 37 5 0 118.795 -1.776 0.023 -0.026 0.250 H8 C10 #10 C9 5 37 37 0 118.795 -1.776 0.004 -0.005 0.279 C1 O1 #11 C3 3 6 20 4 91.960 0.744 -0.006 -0.005 0.456 C3 O1 #11 C1 20 6 3 4 91.960 0.744 0.015 0.011 0.379 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3479 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 O1 O2 #12 30 3 6 7 0.107 0.000 0.127 C2 C1 O2 O1 #11 30 3 7 6 -0.154 0.000 0.127 O1 C1 O2 C2 #2 6 3 7 30 0.140 0.000 0.127 C1 C2 C3 C4 #4 3 30 20 2 -0.897 0.000 0.010 C1 C2 C4 C3 #3 3 30 2 20 1.247 0.000 0.010 C3 C2 C4 C1 #1 20 30 2 3 -1.383 0.000 0.010 C2 C4 C5 H3 #15 30 2 37 5 -1.088 0.000 0.013 C2 C4 H3 C5 #5 30 2 5 37 0.973 0.000 0.013 C5 C4 H3 C2 #2 37 2 5 30 -0.957 0.000 0.013 C4 C5 C6 C10 #10 2 37 37 37 1.473 0.001 0.031 C4 C5 C10 C6 #6 2 37 37 37 -1.418 0.001 0.031 C6 C5 C10 C4 #4 37 37 37 2 1.417 0.001 0.031 C5 C6 C7 H4 #16 37 37 37 5 -1.162 0.000 0.015 C5 C6 H4 C7 #7 37 37 5 37 1.167 0.000 0.015 C7 C6 H4 C5 #5 37 37 5 37 -1.137 0.000 0.015 C6 C7 C8 H5 #17 37 37 37 5 -0.421 0.000 0.015 C6 C7 H5 C8 #8 37 37 5 37 0.420 0.000 0.015 C8 C7 H5 C6 #6 37 37 5 37 -0.420 0.000 0.015 C7 C8 C9 H6 #18 37 37 37 5 -0.365 0.000 0.015 C7 C8 H6 C9 #9 37 37 5 37 0.366 0.000 0.015 C9 C8 H6 C7 #7 37 37 5 37 -0.366 0.000 0.015 C8 C9 C10 H7 #19 37 37 37 5 -0.063 0.000 0.015 C8 C9 H7 C10 #10 37 37 5 37 0.063 0.000 0.015 C10 C9 H7 C8 #8 37 37 5 37 -0.063 0.000 0.015 C5 C10 C9 H8 #20 37 37 37 5 -0.471 0.000 0.015 C5 C10 H8 C9 #9 37 37 5 37 0.470 0.000 0.015 C9 C10 H8 C5 #5 37 37 5 37 -0.462 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0080 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 O1 3 30 20 6 4 0.143 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 H1 3 30 20 5 2 -112.862 0.000 0.000 0.000 0.000 C1 C2 #2 C3 #3 H2 3 30 20 5 2 113.433 0.000 0.000 0.000 0.000 C1 C2 #2 C4 #4 C5 3 30 2 37 0 -179.030 0.003 0.000 12.000 0.000 C1 C2 #2 C4 #4 H3 3 30 2 5 0 -0.254 0.000 0.000 12.000 0.000 C1 O1 #11 C3 #3 C2 3 6 20 30 4 -0.154 0.217 0.000 0.000 0.217 C1 O1 #11 C3 #3 H1 3 6 20 5 0 118.456 0.399 0.000 0.000 0.400 C1 O1 #11 C3 #3 H2 3 6 20 5 0 -118.551 0.399 0.000 0.000 0.400 C2 C1 #1 O1 #11 C3 30 3 6 20 4 0.159 0.000 0.000 3.600 0.000 C2 C4 #4 C5 #5 C6 30 2 37 37 1 -35.680 0.680 0.000 2.000 0.000 C2 C4 #4 C5 #5 C10 30 2 37 37 1 146.001 0.625 0.000 2.000 0.000 C3 C2 #2 C1 #1 O1 20 30 3 6 4 -0.154 0.000 0.000 1.800 0.000 C3 C2 #2 C1 #1 O2 20 30 3 7 1 180.000 0.000 0.000 1.800 0.000 C3 C2 #2 C4 #4 C5 20 30 2 37 0 -0.959 0.003 0.000 12.000 0.000 C3 C2 #2 C4 #4 H3 20 30 2 5 0 177.817 0.017 0.000 12.000 0.000 C3 O1 #11 C1 #1 O2 20 6 3 7 0 -179.981 0.000 0.700 6.500 -0.400 C4 C2 #2 C1 #1 O1 2 30 3 6 1 178.596 0.001 0.000 1.800 0.000 C4 C2 #2 C1 #1 O2 2 30 3 7 1 -1.250 0.001 0.000 1.800 0.000 C4 C2 #2 C3 #3 O1 2 30 20 6 0 -178.470 0.000 0.000 0.000 0.000 C4 C2 #2 C3 #3 H1 2 30 20 5 0 68.525 0.000 0.000 0.000 0.000 C4 C2 #2 C3 #3 H2 2 30 20 5 0 -65.180 0.000 0.000 0.000 0.000 C4 C5 #5 C6 #6 C7 2 37 37 37 0 -179.371 0.001 0.000 7.000 0.000 C4 C5 #5 C6 #6 H4 2 37 37 5 0 -0.727 0.001 0.000 7.000 0.000 C4 C5 #5 C10 #10 C9 2 37 37 37 0 179.489 0.001 0.000 7.000 0.000 C4 C5 #5 C10 #10 H8 2 37 37 5 0 -1.058 0.002 0.000 7.000 0.000 C5 C6 #6 C7 #7 C8 37 37 37 37 0 0.349 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H5 37 37 37 5 0 179.863 0.000 0.000 7.000 0.000 C5 C10 #10 C9 #9 C8 37 37 37 37 0 -0.457 0.000 0.000 7.000 0.000 C5 C10 #10 C9 #9 H7 37 37 37 5 0 179.616 0.000 0.000 7.000 0.000 C6 C5 #5 C4 #4 H3 37 37 2 5 1 145.525 0.199 0.000 1.308 -0.357 C6 C5 #5 C10 #10 C9 37 37 37 37 0 1.106 0.003 0.000 7.000 0.000 C6 C5 #5 C10 #10 H8 37 37 37 5 0 -179.441 0.001 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 37 37 0 0.319 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H6 37 37 37 5 0 179.898 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 C10 37 37 37 37 0 -1.051 0.002 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 37 0 -0.266 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 H7 37 37 37 5 0 179.662 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 H4 37 37 37 5 0 -178.330 0.006 0.000 7.000 0.000 C8 C9 #9 C10 #10 H8 37 37 37 5 0 -179.920 0.000 0.000 7.000 0.000 C9 C8 #8 C7 #7 H5 37 37 37 5 0 -179.195 0.001 0.000 7.000 0.000 C10 C5 #5 C4 #4 H3 37 37 2 5 1 -32.795 0.231 0.000 1.308 -0.357 C10 C5 #5 C6 #6 H4 37 37 37 5 0 177.594 0.012 0.000 7.000 0.000 C10 C9 #9 C8 #8 H6 37 37 37 5 0 -179.844 0.000 0.000 7.000 0.000 H4 C6 #6 C7 #7 H5 5 37 37 5 0 1.184 0.003 0.000 7.000 0.000 H5 C7 #7 C8 #8 H6 5 37 37 5 0 0.383 0.000 0.000 7.000 0.000 H6 C8 #8 C9 #9 H7 5 37 37 5 0 0.083 0.000 0.000 7.000 0.000 H7 C9 #9 C10 #10 H8 5 37 37 5 0 0.153 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.8137 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 9.788 16.313 32.556 -16.243 -8.286 1.761 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C1 #1 3.914 -0.061 0.119 -0.180 1.411 4.095 0.067 C5 #5 C3 #3 3.375 0.201 0.654 -0.453 0.818 4.075 0.067 C6 #6 C1 #1 4.530 -0.051 0.018 -0.069 -8.602 4.095 0.067 C6 #6 C2 #2 3.108 1.227 2.168 -0.941 2.839 4.193 0.068 C6 #6 C3 #3 3.431 0.136 0.543 -0.407 -5.665 4.075 0.067 C7 #7 C2 #2 4.480 -0.059 0.029 -0.088 2.639 4.193 0.068 C7 #7 C3 #3 4.701 -0.042 0.010 -0.052 -4.151 4.075 0.067 C7 #7 C4 #4 3.791 -0.023 0.239 -0.262 1.434 4.193 0.068 C8 #8 C4 #4 4.277 -0.067 0.053 -0.119 1.697 4.193 0.068 C8 #8 C5 #5 2.809 3.766 5.559 -1.793 -0.371 4.193 0.068 C9 #9 C4 #4 3.762 -0.013 0.262 -0.275 1.445 4.193 0.068 C9 #9 C6 #6 2.788 4.058 5.940 -1.882 1.975 4.193 0.068 C10 #10 C2 #2 3.676 0.026 0.346 -0.320 2.406 4.193 0.068 C10 #10 C3 #3 4.639 -0.045 0.012 -0.057 -4.206 4.075 0.067 C10 #10 C7 #7 2.785 4.094 5.987 -1.893 1.976 4.193 0.068 O1 #11 C4 #4 3.378 0.071 0.409 -0.339 4.368 3.936 0.063 O1 #11 C5 #5 4.469 -0.042 0.012 -0.054 -0.851 3.936 0.063 O2 #12 C3 #3 3.224 0.068 0.422 -0.354 -17.165 3.747 0.067 O2 #12 C4 #4 3.251 0.175 0.584 -0.408 6.340 3.916 0.061 H1 #13 C1 #1 2.783 0.320 0.628 -0.308 0.000 3.633 0.027 H1 #13 C4 #4 3.193 0.050 0.201 -0.151 0.000 3.793 0.025 H1 #13 C5 #5 3.654 -0.023 0.039 -0.063 0.000 3.793 0.025 H1 #13 C6 #6 3.311 0.013 0.132 -0.119 0.000 3.793 0.025 H2 #14 C1 #1 2.787 0.315 0.621 -0.306 0.000 3.633 0.027 H2 #14 C4 #4 3.176 0.058 0.214 -0.156 0.000 3.793 0.025 H2 #14 C5 #5 3.627 -0.023 0.043 -0.066 0.000 3.793 0.025 H2 #14 C6 #6 3.638 -0.023 0.042 -0.065 0.000 3.793 0.025 H3 #15 C1 #1 2.842 0.235 0.504 -0.270 10.217 3.633 0.027 H3 #15 C3 #3 3.552 -0.028 0.033 -0.061 4.106 3.599 0.028 H3 #15 C6 #6 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H3 #15 C9 #9 4.065 -0.021 0.010 -0.031 -1.816 3.793 0.025 H3 #15 C10 #10 2.694 0.741 1.189 -0.448 -2.042 3.793 0.025 H3 #15 O2 #12 3.120 -0.032 0.068 -0.100 -8.958 3.280 0.036 H4 #16 C2 #2 2.922 0.264 0.531 -0.267 -4.022 3.793 0.025 H4 #16 C3 #3 2.898 0.149 0.378 -0.229 6.689 3.599 0.028 H4 #16 C4 #4 2.765 0.547 0.927 -0.380 -1.956 3.793 0.025 H4 #16 C8 #8 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H4 #16 C9 #9 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H4 #16 C10 #10 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H4 #16 H1 #13 2.483 0.052 0.190 -0.138 0.000 2.970 0.022 H5 #17 C5 #5 3.413 -0.006 0.092 -0.098 0.306 3.793 0.025 H5 #17 C9 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H5 #17 C10 #10 3.872 -0.024 0.019 -0.043 -1.905 3.793 0.025 H5 #17 H4 #16 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H6 #18 C5 #5 3.896 -0.024 0.017 -0.041 0.358 3.793 0.025 H6 #18 C6 #6 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H6 #18 C10 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H6 #18 H5 #17 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H7 #19 C5 #5 3.414 -0.006 0.091 -0.098 0.306 3.793 0.025 H7 #19 C6 #6 3.875 -0.024 0.019 -0.043 -1.904 3.793 0.025 H7 #19 C7 #7 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H7 #19 H6 #18 2.481 0.054 0.192 -0.139 2.214 2.970 0.022 H8 #20 C2 #2 3.917 -0.024 0.016 -0.040 -3.014 3.793 0.025 H8 #20 C4 #4 2.684 0.771 1.230 -0.459 -2.014 3.793 0.025 H8 #20 C6 #6 3.404 -0.005 0.094 -0.099 -1.622 3.793 0.025 H8 #20 C7 #7 3.873 -0.024 0.019 -0.043 -1.905 3.793 0.025 H8 #20 C8 #8 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H8 #20 H3 #15 2.512 0.039 0.167 -0.128 2.916 2.970 0.022 H8 #20 H7 #19 2.464 0.063 0.208 -0.145 2.229 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 5-METHYLIMIDAZO(4,5-E)-1,2-THIAZON-4-ONE (CYTOTOXIC ACTIVIT 981051422 New Structure Name/Conformational Index: VIXRID RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 1 SUBRING 1 has 6 PI electrons PI PAIR ON O OR S 4 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NPYL N2 #2 N5B N3 #3 N=C S1 #4 S O1 #5 O=CR C1 #6 C5A C2 #7 C=N C3 #8 C=OR C4 #9 C5B C5 #10 C5A C6 #11 CR H1 #12 HC H2 #13 HC H3 #14 HC H4 #15 HC H5 #16 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 39 N2 #2 66 N3 #3 9 S1 #4 15 O1 #5 7 C1 #6 63 C2 #7 3 C3 #8 3 C4 #9 64 C5 #10 63 C6 #11 1 H1 #12 5 H2 #13 5 H3 #14 5 H4 #15 5 H5 #16 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 N2 #2 0.000 N3 #3 0.000 S1 #4 0.000 O1 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H2 #13 0.000 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 0.048 N2 #2 -0.565 N3 #3 -0.520 S1 #4 0.015 O1 #5 -0.570 C1 #6 0.037 C2 #7 0.390 C3 #8 0.655 C4 #9 0.282 C5 #10 -0.237 C6 #11 0.256 H1 #12 0.150 H2 #13 0.060 H3 #14 0.000 H4 #15 0.000 H5 #16 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 37.57933 Bond Stretching 0.24264 Angle Bending 11.13622 Out-of-Plane Bending 0.00000 Stretch-Bend 0.41875 Bond Torsion Rotatable Bonds -0.33900 Ring Bonds -0.41200 Total Torsion -0.75100 Nonbonded vdW Repulsion 21.37708 vdW Attraction -12.90918 Net vdW 8.46789 Electrostatic 18.06483 RMS gradient = 2.80E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C1 #6 39 63 0 1.367 1.364 0.003 0.005 6.301 N1 #1 C5 #10 39 63 0 1.369 1.364 0.005 0.011 6.301 N1 #1 C6 #11 39 1 0 1.442 1.445 -0.003 0.004 6.114 N2 #2 C1 #6 66 63 0 1.316 1.313 0.003 0.005 8.326 N2 #2 C4 #9 66 64 0 1.367 1.369 -0.002 0.001 4.456 N3 #3 S1 #4 9 15 0 1.676 1.671 0.005 0.006 3.791 N3 #3 C2 #7 9 3 0 1.298 1.290 0.008 0.048 10.077 S1 #4 C4 #9 15 64 0 1.740 1.747 -0.007 0.014 3.548 O1 #5 C3 #8 7 3 0 1.224 1.222 0.002 0.004 12.950 C1 #6 H1 #12 63 5 0 1.083 1.080 0.003 0.004 5.531 C2 #7 C3 #8 3 3 1 1.507 1.489 0.018 0.100 4.418 C2 #7 H2 #13 3 5 0 1.102 1.101 0.001 0.000 4.650 C3 #8 C5 #10 3 63 1 1.420 1.423 -0.003 0.004 5.468 C4 #9 C5 #10 64 63 0 1.369 1.377 -0.008 0.037 7.118 C6 #11 H3 #14 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #11 H4 #15 1 5 0 1.093 1.093 0.000 0.000 4.766 C6 #11 H5 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.2426 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 N1 #1 C5 63 39 63 0 107.344 109.599 -2.255 0.130 1.152 C1 N1 #1 C6 63 39 1 0 125.879 123.380 2.499 0.115 0.854 C5 N1 #1 C6 63 39 1 0 126.778 123.380 3.398 0.211 0.854 C1 N2 #2 C4 63 66 64 0 104.999 103.779 1.220 0.039 1.206 S1 N3 #3 C2 15 9 3 0 123.670 110.780 12.890 4.193 1.265 N3 S1 #4 C4 9 15 64 0 103.574 97.105 6.469 1.317 1.504 N1 C1 #6 N2 39 63 66 0 111.459 110.865 0.594 0.008 1.012 N1 C1 #6 H1 39 63 5 0 123.117 121.127 1.990 0.053 0.617 N2 C1 #6 H1 66 63 5 0 125.424 125.134 0.290 0.001 0.643 N3 C2 #7 C3 9 3 3 1 128.236 115.704 12.532 3.299 1.050 N3 C2 #7 H2 9 3 5 0 118.321 119.491 -1.170 0.019 0.623 C3 C2 #7 H2 3 3 5 1 113.443 113.762 -0.319 0.002 0.943 O1 C3 #8 C2 7 3 3 1 118.469 117.024 1.445 0.042 0.919 O1 C3 #8 C5 7 3 63 1 125.982 126.456 -0.474 0.005 1.036 C2 C3 #8 C5 3 3 63 2 115.550 112.685 2.865 0.173 0.981 N2 C4 #9 S1 66 64 15 0 124.967 121.826 3.141 0.209 0.990 N2 C4 #9 C5 66 64 63 0 111.286 111.621 -0.335 0.003 1.038 S1 C4 #9 C5 15 64 63 0 123.746 124.581 -0.835 0.013 0.870 N1 C5 #10 C3 39 63 3 1 129.864 125.395 4.469 0.382 0.900 N1 C5 #10 C4 39 63 64 0 104.912 107.255 -2.343 0.099 0.813 C3 C5 #10 C4 3 63 64 1 125.224 130.065 -4.841 0.407 0.766 N1 C6 #11 H3 39 1 5 0 109.495 106.299 3.196 0.177 0.811 N1 C6 #11 H4 39 1 5 0 108.548 106.299 2.249 0.089 0.811 N1 C6 #11 H5 39 1 5 0 108.551 106.299 2.252 0.089 0.811 H3 C6 #11 H4 5 1 5 0 109.686 108.836 0.850 0.008 0.516 H3 C6 #11 H5 5 1 5 0 109.688 108.836 0.852 0.008 0.516 H4 C6 #11 H5 5 1 5 0 110.843 108.836 2.007 0.045 0.516 TOTAL ANGLE STRAIN ENERGY = 11.1362 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 N1 #1 C5 63 39 63 0 107.344 -2.255 0.003 -0.009 0.469 C5 N1 #1 C1 63 39 63 0 107.344 -2.255 0.005 -0.013 0.469 C1 N1 #1 C6 63 39 1 0 125.879 2.499 0.003 0.011 0.500 C6 N1 #1 C1 1 39 63 0 125.879 2.499 -0.003 -0.006 0.313 C5 N1 #1 C6 63 39 1 0 126.778 3.398 0.005 0.021 0.500 C6 N1 #1 C5 1 39 63 0 126.778 3.398 -0.003 -0.008 0.313 C1 N2 #2 C4 63 66 64 0 104.999 1.220 0.003 0.002 0.213 C4 N2 #2 C1 64 66 63 0 104.999 1.220 -0.002 0.001 -0.173 S1 N3 #3 C2 15 9 3 0 123.670 12.890 0.005 0.076 0.500 C2 N3 #3 S1 3 9 15 0 123.670 12.890 0.008 0.080 0.300 N3 S1 #4 C4 9 15 64 0 103.574 6.469 0.005 0.023 0.300 C4 S1 #4 N3 64 15 9 0 103.574 6.469 -0.007 -0.036 0.300 N1 C1 #6 N2 39 63 66 0 111.459 0.594 0.003 0.002 0.436 N2 C1 #6 N1 66 63 39 0 111.459 0.594 0.003 0.002 0.525 N1 C1 #6 H1 39 63 5 0 123.117 1.990 0.003 0.011 0.654 H1 C1 #6 N1 5 63 39 0 123.117 1.990 0.003 0.000 0.009 N2 C1 #6 H1 66 63 5 0 125.424 0.290 0.003 0.001 0.464 H1 C1 #6 N2 5 63 66 0 125.424 0.290 0.003 0.000 0.110 N3 C2 #7 C3 9 3 3 1 128.236 12.532 0.008 0.078 0.300 C3 C2 #7 N3 3 3 9 1 128.236 12.532 0.018 0.170 0.300 N3 C2 #7 H2 9 3 5 0 118.321 -1.170 0.008 -0.016 0.669 H2 C2 #7 N3 5 3 9 0 118.321 -1.170 0.001 0.000 0.037 C3 C2 #7 H2 3 3 5 1 113.443 -0.319 0.018 -0.004 0.251 H2 C2 #7 C3 5 3 3 1 113.443 -0.319 0.001 0.000 0.133 O1 C3 #8 C2 7 3 3 1 118.469 1.445 0.002 0.006 0.866 C2 C3 #8 O1 3 3 7 1 118.469 1.445 0.018 -0.006 -0.093 O1 C3 #8 C5 7 3 63 2 125.982 -0.474 0.002 -0.001 0.300 C5 C3 #8 O1 63 3 7 2 125.982 -0.474 -0.003 0.001 0.300 C2 C3 #8 C5 3 3 63 3 115.550 2.865 0.018 0.039 0.300 C5 C3 #8 C2 63 3 3 3 115.550 2.865 -0.003 -0.007 0.300 N2 C4 #9 S1 66 64 15 0 124.967 3.141 -0.002 -0.005 0.300 S1 C4 #9 N2 15 64 66 0 124.967 3.141 -0.007 -0.029 0.500 N2 C4 #9 C5 66 64 63 0 111.286 -0.335 -0.002 0.000 0.078 C5 C4 #9 N2 63 64 66 0 111.286 -0.335 -0.008 0.001 0.171 S1 C4 #9 C5 15 64 63 0 123.746 -0.835 -0.007 0.008 0.500 C5 C4 #9 S1 63 64 15 0 123.746 -0.835 -0.008 0.005 0.300 N1 C5 #10 C3 39 63 3 1 129.864 4.469 0.005 0.017 0.300 C3 C5 #10 N1 3 63 39 1 129.864 4.469 -0.003 -0.011 0.300 N1 C5 #10 C4 39 63 64 0 104.912 -2.343 0.005 -0.012 0.422 C4 C5 #10 N1 64 63 39 0 104.912 -2.343 -0.008 0.020 0.409 C3 C5 #10 C4 3 63 64 1 125.224 -4.841 -0.003 0.011 0.300 C4 C5 #10 C3 64 63 3 1 125.224 -4.841 -0.008 0.031 0.300 N1 C6 #11 H3 39 1 5 0 109.495 3.196 -0.003 -0.015 0.607 H3 C6 #11 N1 5 1 39 0 109.495 3.196 0.000 0.000 0.092 N1 C6 #11 H4 39 1 5 0 108.548 2.249 -0.003 -0.010 0.607 H4 C6 #11 N1 5 1 39 0 108.548 2.249 0.000 0.000 0.092 N1 C6 #11 H5 39 1 5 0 108.551 2.252 -0.003 -0.010 0.607 H5 C6 #11 N1 5 1 39 0 108.551 2.252 0.000 0.000 0.092 H3 C6 #11 H4 5 1 5 0 109.686 0.850 0.000 0.000 0.115 H4 C6 #11 H3 5 1 5 0 109.686 0.850 0.000 0.000 0.115 H3 C6 #11 H5 5 1 5 0 109.688 0.852 0.000 0.000 0.115 H5 C6 #11 H3 5 1 5 0 109.688 0.852 0.000 0.000 0.115 H4 C6 #11 H5 5 1 5 0 110.843 2.007 0.000 0.000 0.115 H5 C6 #11 H4 5 1 5 0 110.843 2.007 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.4187 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C5 C6 #11 63 39 63 1 0.000 0.000 0.012 C1 N1 C6 C5 #10 63 39 1 63 0.000 0.000 0.012 C5 N1 C6 C1 #6 63 39 1 63 0.000 0.000 0.012 N1 C1 N2 H1 #12 39 63 66 5 0.000 0.000 0.068 N1 C1 H1 N2 #2 39 63 5 66 0.000 0.000 0.068 N2 C1 H1 N1 #1 66 63 5 39 0.000 0.000 0.068 N3 C2 C3 H2 #13 9 3 3 5 0.000 0.000 0.130 N3 C2 H2 C3 #8 9 3 5 3 0.000 0.000 0.130 C3 C2 H2 N3 #3 3 3 5 9 0.000 0.000 0.130 O1 C3 C2 C5 #10 7 3 3 63 0.000 0.000 0.130 O1 C3 C5 C2 #7 7 3 63 3 0.000 0.000 0.130 C2 C3 C5 O1 #5 3 3 63 7 0.000 0.000 0.130 N2 C4 S1 C5 #10 66 64 15 63 0.000 0.000 0.040 N2 C4 C5 S1 #4 66 64 63 15 0.000 0.000 0.040 S1 C4 C5 N2 #2 15 64 63 66 0.000 0.000 0.040 N1 C5 C3 C4 #9 39 63 3 64 0.000 0.000 0.050 N1 C5 C4 C3 #8 39 63 64 3 0.000 0.000 0.050 C3 C5 C4 N1 #1 3 63 64 39 0.000 0.000 0.050 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 C1 #6 N2 #2 C4 39 63 66 64 0 -0.001 0.000 0.000 7.000 0.000 N1 C5 #10 C3 #8 O1 39 63 3 7 1 -0.003 0.000 0.000 2.500 0.000 N1 C5 #10 C3 #8 C2 39 63 3 3 1 -179.999 0.000 0.000 2.500 0.000 N1 C5 #10 C4 #9 N2 39 63 64 66 0 0.003 0.000 0.000 7.000 0.000 N1 C5 #10 C4 #9 S1 39 63 64 15 0 180.000 0.000 0.000 7.000 0.000 N2 C1 #6 N1 #1 C5 66 63 39 63 0 0.003 0.000 0.000 4.000 0.000 N2 C1 #6 N1 #1 C6 66 63 39 1 0 179.999 0.000 0.000 4.000 0.000 N2 C4 #9 S1 #4 N3 66 64 15 9 0 179.997 0.000 0.000 1.423 0.000 N2 C4 #9 C5 #10 C3 66 64 63 3 0 -179.999 0.000 0.000 7.000 0.000 N3 S1 #4 C4 #9 C5 9 15 64 63 0 0.001 0.000 0.000 1.423 0.000 N3 C2 #7 C3 #8 O1 9 3 3 7 1 -180.000 0.000 0.000 0.600 0.000 N3 C2 #7 C3 #8 C5 9 3 3 63 1 -0.003 0.000 0.000 0.600 0.000 S1 N3 #3 C2 #7 C3 15 9 3 3 0 0.002 0.000 0.000 16.000 0.000 S1 N3 #3 C2 #7 H2 15 9 3 5 0 179.997 0.000 0.000 16.000 0.000 S1 C4 #9 N2 #2 C1 15 64 66 63 0 -179.998 0.000 0.000 7.000 0.000 S1 C4 #9 C5 #10 C3 15 64 63 3 0 -0.002 0.000 0.000 7.000 0.000 O1 C3 #8 C2 #7 H2 7 3 3 5 1 0.005 -0.412 0.000 0.177 -0.412 O1 C3 #8 C5 #10 C4 7 3 63 64 1 179.999 0.000 0.000 2.500 0.000 C1 N1 #1 C5 #10 C3 63 39 63 3 0 179.999 0.000 0.000 4.000 0.000 C1 N1 #1 C5 #10 C4 63 39 63 64 0 -0.003 0.000 0.000 4.000 0.000 C1 N1 #1 C6 #11 H3 63 39 1 5 0 0.004 -0.113 0.000 0.000 -0.113 C1 N1 #1 C6 #11 H4 63 39 1 5 0 119.721 -0.113 0.000 0.000 -0.113 C1 N1 #1 C6 #11 H5 63 39 1 5 0 -119.717 -0.113 0.000 0.000 -0.113 C1 N2 #2 C4 #9 C5 63 66 64 63 0 -0.001 0.000 0.000 7.000 0.000 C2 N3 #3 S1 #4 C4 3 9 15 64 0 -0.001 0.000 0.000 1.423 0.000 C2 C3 #8 C5 #10 C4 3 3 63 64 1 0.003 0.000 0.000 2.500 0.000 C3 C5 #10 N1 #1 C6 3 63 39 1 0 0.002 0.000 0.000 4.000 0.000 C4 N2 #2 C1 #6 H1 64 66 63 5 0 -179.994 0.000 0.000 7.000 0.000 C4 C5 #10 N1 #1 C6 64 63 39 1 0 -179.999 0.000 0.000 4.000 0.000 C5 N1 #1 C1 #6 H1 63 39 63 5 0 179.996 0.000 0.000 4.000 0.000 C5 N1 #1 C6 #11 H3 63 39 1 5 0 179.999 0.000 0.000 0.000 -0.113 C5 N1 #1 C6 #11 H4 63 39 1 5 0 -60.284 0.000 0.000 0.000 -0.113 C5 N1 #1 C6 #11 H5 63 39 1 5 0 60.278 0.000 0.000 0.000 -0.113 C5 C3 #8 C2 #7 H2 63 3 3 5 1 -179.998 0.000 0.000 0.600 0.000 C6 N1 #1 C1 #6 H1 1 39 63 5 0 -0.007 0.000 0.000 4.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.7510 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 26.194 8.468 21.377 -12.909 18.065 -0.339 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N3 #3 N1 #1 4.291 -0.055 0.020 -0.075 -1.893 3.892 0.071 N3 #3 N2 #2 4.008 -0.060 0.026 -0.086 18.042 3.709 0.071 S1 #4 N1 #1 3.859 -0.078 0.383 -0.461 0.045 4.198 0.133 O1 #5 N1 #1 3.017 0.414 0.998 -0.584 -2.203 3.776 0.068 O1 #5 N3 #3 3.573 -0.071 0.096 -0.166 20.375 3.655 0.072 O1 #5 S1 #4 4.386 -0.093 0.039 -0.131 -0.640 4.040 0.113 C1 #6 S1 #4 3.819 -0.007 0.560 -0.567 0.035 4.286 0.134 C1 #6 O1 #5 4.305 -0.048 0.018 -0.065 -1.587 3.916 0.061 C2 #7 N1 #1 3.807 -0.064 0.124 -0.188 1.199 3.984 0.070 C2 #7 N2 #2 4.225 -0.051 0.018 -0.069 -17.126 3.823 0.067 C2 #7 C1 #6 4.614 -0.047 0.014 -0.061 1.014 4.095 0.067 C3 #8 N2 #2 3.623 -0.058 0.131 -0.189 -25.107 3.823 0.067 C3 #8 S1 #4 3.167 1.865 3.471 -1.606 0.761 4.198 0.129 C3 #8 C1 #6 3.599 0.020 0.331 -0.310 1.632 4.095 0.067 C4 #9 O1 #5 3.608 -0.038 0.170 -0.208 -10.950 3.916 0.061 C4 #9 C2 #7 2.869 2.341 3.671 -1.331 9.389 4.095 0.067 C5 #10 N3 #3 2.935 1.432 2.441 -1.008 10.267 4.015 0.066 C6 #11 N2 #2 3.603 -0.059 0.130 -0.189 -9.850 3.795 0.067 C6 #11 O1 #5 3.056 0.277 0.777 -0.500 -15.575 3.747 0.067 C6 #11 C3 #8 3.143 0.463 1.071 -0.608 13.059 3.961 0.068 C6 #11 C4 #9 3.580 0.021 0.330 -0.309 4.949 4.075 0.067 H1 #12 C4 #9 3.183 0.055 0.208 -0.154 3.261 3.793 0.025 H1 #12 C5 #10 3.241 0.032 0.169 -0.137 -2.686 3.793 0.025 H1 #12 C6 #11 2.816 0.239 0.514 -0.275 3.331 3.599 0.028 H2 #13 S1 #4 3.627 -0.028 0.122 -0.150 0.061 3.929 0.044 H2 #13 O1 #5 2.530 0.383 0.773 -0.389 -3.302 3.280 0.036 H2 #13 C4 #9 3.966 -0.023 0.014 -0.037 1.400 3.793 0.025 H2 #13 C5 #10 3.435 -0.009 0.085 -0.094 -1.015 3.793 0.025 H3 #14 C1 #6 2.609 1.045 1.594 -0.549 0.000 3.793 0.025 H3 #14 C5 #10 3.380 -0.001 0.103 -0.104 0.000 3.793 0.025 H3 #14 H1 #12 2.472 0.058 0.200 -0.142 0.000 2.970 0.022 H4 #15 O1 #5 2.840 0.029 0.214 -0.185 0.000 3.280 0.036 H4 #15 C1 #6 3.186 0.053 0.206 -0.153 0.000 3.793 0.025 H4 #15 C3 #8 3.142 0.023 0.164 -0.141 0.000 3.633 0.027 H4 #15 C4 #9 3.983 -0.023 0.013 -0.036 0.000 3.793 0.025 H4 #15 C5 #10 2.821 0.427 0.761 -0.334 0.000 3.793 0.025 H5 #16 O1 #5 2.840 0.029 0.214 -0.185 0.000 3.280 0.036 H5 #16 C1 #6 3.186 0.053 0.206 -0.153 0.000 3.793 0.025 H5 #16 C3 #8 3.142 0.023 0.164 -0.141 0.000 3.633 0.027 H5 #16 C4 #9 3.983 -0.023 0.013 -0.036 0.000 3.793 0.025 H5 #16 C5 #10 2.821 0.427 0.761 -0.334 0.000 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 4,4-DIFLUORO-2-METHYL-1LAMBDA-3-,3LAMBDA-3--DITHIA-2-AZACYC 981051422 New Structure Name/Conformational Index: VIXXOP RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S=O S2 #2 S=O F1 #3 F F2 #4 F C1 #5 CR4R N1 #6 NR O1 #7 O=S O2 #8 O=S C2 #9 CR H1 #10 HC H2 #11 HC H3 #12 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 17 S2 #2 17 F1 #3 11 F2 #4 11 C1 #5 20 N1 #6 8 O1 #7 7 O2 #8 7 C2 #9 1 H1 #10 5 H2 #11 5 H3 #12 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 F1 #3 0.000 F2 #4 0.000 C1 #5 0.000 N1 #6 0.000 O1 #7 0.000 O2 #8 0.000 C2 #9 0.000 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 0.390 S2 #2 0.390 F1 #3 -0.298 F2 #4 -0.298 C1 #5 0.940 N1 #6 -0.394 O1 #7 -0.500 O2 #8 -0.500 C2 #9 0.270 H1 #10 0.000 H2 #11 0.000 H3 #12 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 52.43195 Bond Stretching 0.05700 Angle Bending 3.40751 Out-of-Plane Bending 0.00000 Stretch-Bend -0.06642 Bond Torsion Rotatable Bonds -0.75683 Ring Bonds 5.45347 Total Torsion 4.69664 Nonbonded vdW Repulsion 6.30467 vdW Attraction -5.08026 Net vdW 1.22441 Electrostatic 43.11281 RMS gradient = 3.07E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C1 #5 17 20 0 1.864 1.865 -0.001 0.000 2.397 S1 #1 N1 #6 17 8 0 1.672 1.663 0.009 0.021 3.901 S1 #1 O1 #7 17 7 0 1.500 1.500 0.000 0.000 8.770 S2 #2 C1 #5 17 20 0 1.864 1.865 -0.001 0.000 2.397 S2 #2 N1 #6 17 8 0 1.672 1.663 0.009 0.020 3.901 S2 #2 O2 #8 17 7 0 1.500 1.500 0.000 0.000 8.770 F1 #3 C1 #5 11 20 0 1.344 1.348 -0.004 0.007 6.339 F2 #4 C1 #5 11 20 0 1.348 1.348 0.000 0.000 6.339 N1 #6 C2 #9 8 1 0 1.452 1.451 0.001 0.001 5.084 C2 #9 H1 #10 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #9 H2 #11 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #9 H3 #12 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 0.0570 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 S1 #1 N1 20 17 8 4 77.626 78.354 -0.728 0.022 1.891 C1 S1 #1 O1 20 17 7 0 108.418 104.737 3.681 0.417 1.442 N1 S1 #1 O1 8 17 7 0 113.188 113.808 -0.620 0.012 1.438 C1 S2 #2 N1 20 17 8 4 77.628 78.354 -0.726 0.022 1.891 C1 S2 #2 O2 20 17 7 0 108.416 104.737 3.679 0.417 1.442 N1 S2 #2 O2 8 17 7 0 113.189 113.808 -0.619 0.012 1.438 S1 C1 #5 S2 17 20 17 4 92.681 94.977 -2.296 0.154 1.309 S1 C1 #5 F1 17 20 11 0 114.458 109.460 4.998 0.645 1.221 S1 C1 #5 F2 17 20 11 0 111.998 109.460 2.538 0.169 1.221 S2 C1 #5 F1 17 20 11 0 114.462 109.460 5.002 0.646 1.221 S2 C1 #5 F2 17 20 11 0 112.005 109.460 2.545 0.170 1.221 F1 C1 #5 F2 11 20 11 0 110.283 108.020 2.263 0.166 1.504 S1 N1 #6 S2 17 8 17 4 107.559 110.056 -2.497 0.167 1.198 S1 N1 #6 C2 17 8 1 0 120.006 117.478 2.528 0.151 1.096 S2 N1 #6 C2 17 8 1 0 120.004 117.478 2.526 0.151 1.096 N1 C2 #9 H1 8 1 5 0 110.885 110.297 0.588 0.005 0.653 N1 C2 #9 H2 8 1 5 0 110.882 110.297 0.585 0.005 0.653 N1 C2 #9 H3 8 1 5 0 111.557 110.297 1.260 0.023 0.653 H1 C2 #9 H2 5 1 5 0 106.840 108.836 -1.996 0.046 0.516 H1 C2 #9 H3 5 1 5 0 108.251 108.836 -0.585 0.004 0.516 H2 C2 #9 H3 5 1 5 0 108.252 108.836 -0.584 0.004 0.516 TOTAL ANGLE STRAIN ENERGY = 3.4075 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 S1 #1 N1 20 17 8 4 77.626 -0.728 -0.001 0.000 0.300 N1 S1 #1 C1 8 17 20 4 77.626 -0.728 0.009 -0.005 0.300 C1 S1 #1 O1 20 17 7 0 108.418 3.681 -0.001 -0.002 0.300 O1 S1 #1 C1 7 17 20 0 108.418 3.681 0.000 -0.001 0.300 N1 S1 #1 O1 8 17 7 0 113.188 -0.620 0.009 -0.004 0.300 O1 S1 #1 N1 7 17 8 0 113.188 -0.620 0.000 0.000 0.300 C1 S2 #2 N1 20 17 8 4 77.628 -0.726 -0.001 0.001 0.300 N1 S2 #2 C1 8 17 20 4 77.628 -0.726 0.009 -0.005 0.300 C1 S2 #2 O2 20 17 7 0 108.416 3.679 -0.001 -0.003 0.300 O2 S2 #2 C1 7 17 20 0 108.416 3.679 0.000 -0.001 0.300 N1 S2 #2 O2 8 17 7 0 113.189 -0.619 0.009 -0.004 0.300 O2 S2 #2 N1 7 17 8 0 113.189 -0.619 0.000 0.000 0.300 S1 C1 #5 S2 17 20 17 4 92.681 -2.296 -0.001 0.003 0.500 S2 C1 #5 S1 17 20 17 4 92.681 -2.296 -0.001 0.003 0.500 S1 C1 #5 F1 17 20 11 0 114.458 4.998 -0.001 -0.006 0.500 F1 C1 #5 S1 11 20 17 0 114.458 4.998 -0.004 -0.015 0.300 S1 C1 #5 F2 17 20 11 0 111.998 2.538 -0.001 -0.003 0.500 F2 C1 #5 S1 11 20 17 0 111.998 2.538 0.000 0.000 0.300 S2 C1 #5 F1 17 20 11 0 114.462 5.002 -0.001 -0.006 0.500 F1 C1 #5 S2 11 20 17 0 114.462 5.002 -0.004 -0.015 0.300 S2 C1 #5 F2 17 20 11 0 112.005 2.545 -0.001 -0.003 0.500 F2 C1 #5 S2 11 20 17 0 112.005 2.545 0.000 0.000 0.300 F1 C1 #5 F2 11 20 11 0 110.283 2.263 -0.004 -0.007 0.300 F2 C1 #5 F1 11 20 11 0 110.283 2.263 0.000 0.000 0.300 S1 N1 #6 S2 17 8 17 4 107.559 -2.497 0.009 -0.027 0.500 S2 N1 #6 S1 17 8 17 4 107.559 -2.497 0.009 -0.027 0.500 S1 N1 #6 C2 17 8 1 0 120.006 2.528 0.009 0.027 0.500 C2 N1 #6 S1 1 8 17 0 120.006 2.528 0.001 0.003 0.300 S2 N1 #6 C2 17 8 1 0 120.004 2.526 0.009 0.027 0.500 C2 N1 #6 S2 1 8 17 0 120.004 2.526 0.001 0.003 0.300 N1 C2 #9 H1 8 1 5 0 110.885 0.588 0.001 0.001 0.358 H1 C2 #9 N1 5 1 8 0 110.885 0.588 0.003 0.000 0.027 N1 C2 #9 H2 8 1 5 0 110.882 0.585 0.001 0.001 0.358 H2 C2 #9 N1 5 1 8 0 110.882 0.585 0.003 0.000 0.027 N1 C2 #9 H3 8 1 5 0 111.557 1.260 0.001 0.002 0.358 H3 C2 #9 N1 5 1 8 0 111.557 1.260 0.003 0.000 0.027 H1 C2 #9 H2 5 1 5 0 106.840 -1.996 0.003 -0.002 0.115 H2 C2 #9 H1 5 1 5 0 106.840 -1.996 0.003 -0.002 0.115 H1 C2 #9 H3 5 1 5 0 108.251 -0.585 0.003 0.000 0.115 H3 C2 #9 H1 5 1 5 0 108.251 -0.585 0.003 0.000 0.115 H2 C2 #9 H3 5 1 5 0 108.252 -0.584 0.003 0.000 0.115 H3 C2 #9 H2 5 1 5 0 108.252 -0.584 0.003 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0664 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 S1 N1 O1 #7 20 17 8 7 -62.638 0.000 0.000 C1 S1 O1 N1 #6 20 17 7 8 66.110 0.000 0.000 N1 S1 O1 C1 #5 8 17 7 20 -70.686 0.000 0.000 C1 S2 N1 O2 #8 20 17 8 7 62.638 0.000 0.000 C1 S2 O2 N1 #6 20 17 7 8 -66.109 0.000 0.000 N1 S2 O2 C1 #5 8 17 7 20 70.690 0.000 0.000 S1 N1 S2 C2 #9 17 8 17 1 32.188 0.000 0.000 S1 N1 C2 S2 #2 17 8 1 17 -35.908 0.000 0.000 S2 N1 C2 S1 #1 17 8 1 17 35.907 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #5 S2 #2 N1 17 20 17 8 4 -14.877 0.000 0.000 0.000 0.000 S1 C1 #5 S2 #2 O2 17 20 17 7 0 -125.477 0.000 0.000 0.000 0.000 S1 N1 #6 S2 #2 C1 17 8 17 20 4 17.456 0.128 0.000 1.423 0.000 S1 N1 #6 S2 #2 O2 17 8 17 7 0 122.400 1.014 0.000 1.423 0.000 S1 N1 #6 C2 #9 H1 17 8 1 5 0 -170.573 0.022 0.000 -0.300 0.500 S1 N1 #6 C2 #9 H2 17 8 1 5 0 -52.055 -0.165 0.000 -0.300 0.500 S1 N1 #6 C2 #9 H3 17 8 1 5 0 68.686 -0.235 0.000 -0.300 0.500 S2 C1 #5 S1 #1 N1 17 20 17 8 4 14.877 0.000 0.000 0.000 0.000 S2 C1 #5 S1 #1 O1 17 20 17 7 0 125.476 0.000 0.000 0.000 0.000 S2 N1 #6 S1 #1 C1 17 8 17 20 4 -17.455 0.128 0.000 1.423 0.000 S2 N1 #6 S1 #1 O1 17 8 17 7 0 -122.402 1.014 0.000 1.423 0.000 S2 N1 #6 C2 #9 H1 17 8 1 5 0 52.056 -0.165 0.000 -0.300 0.500 S2 N1 #6 C2 #9 H2 17 8 1 5 0 170.574 0.022 0.000 -0.300 0.500 S2 N1 #6 C2 #9 H3 17 8 1 5 0 -68.685 -0.235 0.000 -0.300 0.500 F1 C1 #5 S1 #1 N1 11 20 17 8 0 -103.594 0.000 0.000 0.000 0.000 F1 C1 #5 S1 #1 O1 11 20 17 7 0 7.005 0.000 0.000 0.000 0.000 F1 C1 #5 S2 #2 N1 11 20 17 8 0 103.590 0.000 0.000 0.000 0.000 F1 C1 #5 S2 #2 O2 11 20 17 7 0 -7.010 0.000 0.000 0.000 0.000 F2 C1 #5 S1 #1 N1 11 20 17 8 0 129.931 0.000 0.000 0.000 0.000 F2 C1 #5 S1 #1 O1 11 20 17 7 0 -119.471 0.000 0.000 0.000 0.000 F2 C1 #5 S2 #2 N1 11 20 17 8 0 -129.925 0.000 0.000 0.000 0.000 F2 C1 #5 S2 #2 O2 11 20 17 7 0 119.475 0.000 0.000 0.000 0.000 C1 S1 #1 N1 #6 C2 20 17 8 1 0 -159.492 0.175 0.000 1.423 0.000 C1 S2 #2 N1 #6 C2 20 17 8 1 0 159.494 0.175 0.000 1.423 0.000 O1 S1 #1 N1 #6 C2 7 17 8 1 0 95.561 1.410 0.000 1.423 0.000 O2 S2 #2 N1 #6 C2 7 17 8 1 0 -95.562 1.410 0.000 1.423 0.000 TOTAL TORSION STRAIN ENERGY = 4.6966 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 43.580 1.224 6.305 -5.080 43.113 -0.757 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #6 F1 #3 3.059 0.136 0.472 -0.336 9.407 3.672 0.051 N1 #6 F2 #4 3.300 -0.012 0.193 -0.205 8.728 3.672 0.051 O1 #7 S2 #2 3.801 -0.110 0.198 -0.309 -12.611 3.959 0.118 O1 #7 F1 #3 2.906 0.011 0.321 -0.311 12.555 3.287 0.070 O1 #7 F2 #4 3.663 -0.051 0.017 -0.068 9.994 3.287 0.070 O2 #8 S1 #1 3.801 -0.110 0.198 -0.309 -12.611 3.959 0.118 O2 #8 F1 #3 2.906 0.011 0.321 -0.311 12.555 3.287 0.070 O2 #8 F2 #4 3.663 -0.051 0.017 -0.068 9.993 3.287 0.070 C2 #9 C1 #5 3.631 -0.042 0.188 -0.230 17.174 3.938 0.068 C2 #9 O1 #7 3.571 -0.060 0.122 -0.182 -9.286 3.747 0.067 C2 #9 O2 #8 3.571 -0.060 0.122 -0.182 -9.286 3.747 0.067 H1 #10 S1 #1 3.639 -0.041 0.094 -0.135 0.000 3.841 0.047 H1 #10 S2 #2 2.915 0.629 1.194 -0.565 0.000 3.841 0.047 H1 #10 O2 #8 3.385 -0.035 0.024 -0.059 0.000 3.280 0.036 H2 #11 S1 #1 2.915 0.629 1.194 -0.565 0.000 3.841 0.047 H2 #11 S2 #2 3.639 -0.041 0.094 -0.135 0.000 3.841 0.047 H2 #11 O1 #7 3.385 -0.035 0.024 -0.059 0.000 3.280 0.036 H3 #12 S1 #1 3.050 0.319 0.742 -0.422 0.000 3.841 0.047 H3 #12 S2 #2 3.050 0.319 0.742 -0.422 0.000 3.841 0.047 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL 3,5-ANHYDRO-5-BROMO-1,2-O-ISOPROPYLIDENE-ALPHA-D-GLU 981051422 New Structure Name/Conformational Index: VIYPAU RING 1 HAS 3 SUBRINGS SUBRING 3 IS A 4-MEMBERED RING PI PAIR ON O OR S 2 PI PAIR ON O OR S 3 SUBRING 1 has 4 PI electrons PI PAIR ON O OR S 4 SUBRING 2 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR O1 #2 OR O2 #3 OR O3 #4 OR O4 #5 OR O5 #6 O=CO O6 #7 OC=O C1 #8 CR C2 #9 CR C3 #10 CR C4 #11 CR C5 #12 CR C6 #13 CR4R C7 #14 CR4R C8 #15 CR4R C9 #16 COO C10 #17 CR H1 #18 HC H2 #19 HC H3 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H4 #29 HC H13 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 O1 #2 6 O2 #3 6 O3 #4 6 O4 #5 6 O5 #6 7 O6 #7 6 C1 #8 1 C2 #9 1 C3 #10 1 C4 #11 1 C5 #12 1 C6 #13 20 C7 #14 20 C8 #15 20 C9 #16 3 C10 #17 1 H1 #18 5 H2 #19 5 H3 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H4 #29 5 H13 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 O4 #5 0.000 O5 #6 0.000 O6 #7 0.000 C1 #8 0.000 C2 #9 0.000 C3 #10 0.000 C4 #11 0.000 C5 #12 0.000 C6 #13 0.000 C7 #14 0.000 C8 #15 0.000 C9 #16 0.000 C10 #17 0.000 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H4 #29 0.000 H13 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.219 O1 #2 -0.560 O2 #3 -0.560 O3 #4 -0.538 O4 #5 -0.516 O5 #6 -0.570 O6 #7 -0.430 C1 #8 0.000 C2 #9 0.000 C3 #10 0.560 C4 #11 0.560 C5 #12 0.280 C6 #13 0.258 C7 #14 0.258 C8 #15 0.530 C9 #16 0.667 C10 #17 0.280 H1 #18 0.000 H2 #19 0.000 H3 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H4 #29 0.000 H13 #30 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 81.46684 Bond Stretching 2.96706 Angle Bending 9.22952 Out-of-Plane Bending 0.00474 Stretch-Bend -1.24931 Bond Torsion Rotatable Bonds 2.77798 Ring Bonds 15.80598 Total Torsion 18.58396 Nonbonded vdW Repulsion 36.96438 vdW Attraction -27.52464 Net vdW 9.43974 Electrostatic 42.49112 RMS gradient = 2.04E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C8 #15 13 20 0 1.956 1.920 0.036 0.241 2.767 O1 #2 C3 #10 6 1 0 1.430 1.418 0.012 0.052 5.047 O1 #2 C4 #11 6 1 0 1.415 1.418 -0.003 0.003 5.047 O2 #3 C3 #10 6 1 0 1.436 1.418 0.018 0.117 5.047 O2 #3 C5 #12 6 1 0 1.435 1.418 0.017 0.101 5.047 O3 #4 C4 #11 6 1 0 1.436 1.418 0.018 0.111 5.047 O3 #4 C6 #13 6 20 0 1.454 1.433 0.021 0.176 5.623 O4 #5 C7 #14 6 20 0 1.453 1.433 0.020 0.150 5.623 O4 #5 C8 #15 6 20 0 1.474 1.433 0.041 0.640 5.623 O5 #6 C9 #16 7 3 0 1.232 1.222 0.010 0.088 12.950 O6 #7 C9 #16 6 3 0 1.372 1.355 0.017 0.123 5.801 O6 #7 C10 #17 6 1 0 1.429 1.418 0.011 0.040 5.047 C1 #8 C3 #10 1 1 0 1.524 1.508 0.016 0.076 4.258 C1 #8 H1 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C1 #8 H2 #19 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #8 H4 #29 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #9 C3 #10 1 1 0 1.524 1.508 0.016 0.077 4.258 C2 #9 H3 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C2 #9 H5 #21 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #9 H13 #30 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #11 C5 #12 1 1 0 1.518 1.508 0.010 0.031 4.258 C4 #11 H6 #22 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #12 C7 #14 1 20 0 1.513 1.504 0.009 0.029 4.650 C5 #12 H7 #23 1 5 0 1.094 1.093 0.001 0.000 4.766 C6 #13 C7 #14 20 20 0 1.531 1.526 0.005 0.008 3.663 C6 #13 C8 #15 20 20 0 1.554 1.526 0.028 0.190 3.663 C6 #13 H8 #24 20 5 0 1.094 1.093 0.001 0.000 4.852 C7 #14 H9 #25 20 5 0 1.094 1.093 0.001 0.000 4.852 C8 #15 C9 #16 20 3 0 1.588 1.530 0.058 0.701 3.298 C10 #17 H10 #26 1 5 0 1.093 1.093 0.000 0.000 4.766 C10 #17 H11 #27 1 5 0 1.094 1.093 0.001 0.001 4.766 C10 #17 H12 #28 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.9671 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C3 O1 #2 C4 1 6 1 0 105.729 106.926 -1.197 0.038 1.197 C3 O2 #3 C5 1 6 1 0 105.300 106.926 -1.626 0.070 1.197 C4 O3 #4 C6 1 6 20 0 108.455 112.833 -4.378 0.570 1.316 C7 O4 #5 C8 20 6 20 4 89.916 89.100 0.816 0.019 1.339 C9 O6 #7 C10 3 6 1 0 114.675 108.055 6.620 0.846 0.923 C3 C1 #8 H1 1 1 5 0 111.288 110.549 0.739 0.008 0.636 C3 C1 #8 H2 1 1 5 0 111.293 110.549 0.744 0.008 0.636 C3 C1 #8 H4 1 1 5 0 110.696 110.549 0.147 0.000 0.636 H1 C1 #8 H2 5 1 5 0 109.227 108.836 0.391 0.002 0.516 H1 C1 #8 H4 5 1 5 0 106.993 108.836 -1.843 0.039 0.516 H2 C1 #8 H4 5 1 5 0 107.163 108.836 -1.673 0.032 0.516 C3 C2 #9 H3 1 1 5 0 111.340 110.549 0.791 0.009 0.636 C3 C2 #9 H5 1 1 5 0 110.435 110.549 -0.114 0.000 0.636 C3 C2 #9 H13 1 1 5 0 111.350 110.549 0.801 0.009 0.636 H3 C2 #9 H5 5 1 5 0 107.148 108.836 -1.688 0.033 0.516 H3 C2 #9 H13 5 1 5 0 109.240 108.836 0.404 0.002 0.516 H5 C2 #9 H13 5 1 5 0 107.152 108.836 -1.684 0.032 0.516 O1 C3 #10 O2 6 1 6 0 110.649 111.368 -0.719 0.013 1.156 O1 C3 #10 C1 6 1 1 0 109.510 108.133 1.377 0.041 0.992 O1 C3 #10 C2 6 1 1 0 108.331 108.133 0.198 0.001 0.992 O2 C3 #10 C1 6 1 1 0 108.642 108.133 0.509 0.006 0.992 O2 C3 #10 C2 6 1 1 0 108.695 108.133 0.562 0.007 0.992 C1 C3 #10 C2 1 1 1 0 111.015 109.608 1.407 0.037 0.851 O1 C4 #11 O3 6 1 6 0 111.178 111.368 -0.190 0.001 1.156 O1 C4 #11 C5 6 1 1 0 105.010 108.133 -3.123 0.217 0.992 O1 C4 #11 H6 6 1 5 0 111.511 108.577 2.934 0.144 0.781 O3 C4 #11 C5 6 1 1 0 106.159 108.133 -1.974 0.086 0.992 O3 C4 #11 H6 6 1 5 0 108.912 108.577 0.335 0.002 0.781 C5 C4 #11 H6 1 1 5 0 113.933 110.549 3.384 0.156 0.636 O2 C5 #12 C4 6 1 1 0 104.475 108.133 -3.658 0.298 0.992 O2 C5 #12 C7 6 1 20 0 109.458 108.202 1.256 0.044 1.293 O2 C5 #12 H7 6 1 5 0 108.344 108.577 -0.233 0.001 0.781 C4 C5 #12 C7 1 1 20 0 105.875 108.659 -2.784 0.177 1.021 C4 C5 #12 H7 1 1 5 0 113.757 110.549 3.208 0.140 0.636 C7 C5 #12 H7 20 1 5 0 114.429 111.000 3.429 0.178 0.706 O3 C6 #13 C7 6 20 20 0 109.091 116.117 -7.026 1.259 1.109 O3 C6 #13 C8 6 20 20 0 120.137 116.117 4.020 0.382 1.109 O3 C6 #13 H8 6 20 5 0 110.739 111.352 -0.613 0.007 0.818 C7 C6 #13 C8 20 20 20 4 84.196 90.294 -6.098 0.976 1.149 C7 C6 #13 H8 20 20 5 0 114.646 113.940 0.706 0.006 0.564 C8 C6 #13 H8 20 20 5 0 115.335 113.940 1.395 0.024 0.564 O4 C7 #14 C5 6 20 1 0 112.757 110.677 2.080 0.115 1.231 O4 C7 #14 C6 6 20 20 4 91.592 93.413 -1.821 0.106 1.433 O4 C7 #14 H9 6 20 5 0 111.573 111.352 0.221 0.001 0.818 C5 C7 #14 C6 1 20 20 0 103.034 113.313 -10.279 1.246 0.502 C5 C7 #14 H9 1 20 5 0 117.426 114.057 3.369 0.101 0.417 C6 C7 #14 H9 20 20 5 0 117.474 113.940 3.534 0.151 0.564 BR1 C8 #15 O4 13 20 6 0 111.922 114.868 -2.946 0.226 1.162 BR1 C8 #15 C6 13 20 20 0 115.661 115.037 0.624 0.008 0.938 BR1 C8 #15 C9 13 20 3 0 108.603 110.951 -2.348 0.124 1.008 O4 C8 #15 C6 6 20 20 4 89.889 93.413 -3.524 0.400 1.433 O4 C8 #15 C9 6 20 3 0 114.927 113.611 1.316 0.044 1.157 C6 C8 #15 C9 20 20 3 0 115.015 118.273 -3.258 0.202 0.849 O5 C9 #16 O6 7 3 6 0 122.179 124.425 -2.246 0.130 1.155 O5 C9 #16 C8 7 3 20 0 125.790 129.492 -3.702 0.220 0.713 O6 C9 #16 C8 6 3 20 0 112.025 113.581 -1.556 0.063 1.182 O6 C10 #17 H10 6 1 5 0 108.025 108.577 -0.552 0.005 0.781 O6 C10 #17 H11 6 1 5 0 110.429 108.577 1.852 0.058 0.781 O6 C10 #17 H12 6 1 5 0 110.519 108.577 1.942 0.064 0.781 H10 C10 #17 H11 5 1 5 0 108.462 108.836 -0.374 0.002 0.516 H10 C10 #17 H12 5 1 5 0 108.446 108.836 -0.390 0.002 0.516 H11 C10 #17 H12 5 1 5 0 110.868 108.836 2.032 0.046 0.516 TOTAL ANGLE STRAIN ENERGY = 9.2295 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C3 O1 #2 C4 1 6 1 0 105.729 -1.197 0.012 -0.011 0.309 C4 O1 #2 C3 1 6 1 0 105.729 -1.197 -0.003 0.002 0.309 C3 O2 #3 C5 1 6 1 0 105.300 -1.626 0.018 -0.023 0.309 C5 O2 #3 C3 1 6 1 0 105.300 -1.626 0.017 -0.021 0.309 C4 O3 #4 C6 1 6 20 0 108.455 -4.378 0.018 -0.059 0.300 C6 O3 #4 C4 20 6 1 0 108.455 -4.378 0.021 -0.070 0.300 C7 O4 #5 C8 20 6 20 4 89.916 0.816 0.020 0.030 0.739 C8 O4 #5 C7 20 6 20 4 89.916 0.816 0.041 0.063 0.739 C9 O6 #7 C10 3 6 1 0 114.675 6.620 0.017 0.073 0.252 C10 O6 #7 C9 1 6 3 0 114.675 6.620 0.011 -0.027 -0.153 C3 C1 #8 H1 1 1 5 0 111.288 0.739 0.016 0.007 0.227 H1 C1 #8 C3 5 1 1 0 111.288 0.739 0.002 0.000 0.070 C3 C1 #8 H2 1 1 5 0 111.293 0.744 0.016 0.007 0.227 H2 C1 #8 C3 5 1 1 0 111.293 0.744 0.002 0.000 0.070 C3 C1 #8 H4 1 1 5 0 110.696 0.147 0.016 0.001 0.227 H4 C1 #8 C3 5 1 1 0 110.696 0.147 0.003 0.000 0.070 H1 C1 #8 H2 5 1 5 0 109.227 0.391 0.002 0.000 0.115 H2 C1 #8 H1 5 1 5 0 109.227 0.391 0.002 0.000 0.115 H1 C1 #8 H4 5 1 5 0 106.993 -1.843 0.002 -0.001 0.115 H4 C1 #8 H1 5 1 5 0 106.993 -1.843 0.003 -0.001 0.115 H2 C1 #8 H4 5 1 5 0 107.163 -1.673 0.002 -0.001 0.115 H4 C1 #8 H2 5 1 5 0 107.163 -1.673 0.003 -0.001 0.115 C3 C2 #9 H3 1 1 5 0 111.340 0.791 0.016 0.007 0.227 H3 C2 #9 C3 5 1 1 0 111.340 0.791 0.002 0.000 0.070 C3 C2 #9 H5 1 1 5 0 110.435 -0.114 0.016 -0.001 0.227 H5 C2 #9 C3 5 1 1 0 110.435 -0.114 0.003 0.000 0.070 C3 C2 #9 H13 1 1 5 0 111.350 0.801 0.016 0.007 0.227 H13 C2 #9 C3 5 1 1 0 111.350 0.801 0.002 0.000 0.070 H3 C2 #9 H5 5 1 5 0 107.148 -1.688 0.002 -0.001 0.115 H5 C2 #9 H3 5 1 5 0 107.148 -1.688 0.003 -0.002 0.115 H3 C2 #9 H13 5 1 5 0 109.240 0.404 0.002 0.000 0.115 H13 C2 #9 H3 5 1 5 0 109.240 0.404 0.002 0.000 0.115 H5 C2 #9 H13 5 1 5 0 107.152 -1.684 0.003 -0.002 0.115 H13 C2 #9 H5 5 1 5 0 107.152 -1.684 0.002 -0.001 0.115 O1 C3 #10 O2 6 1 6 0 110.649 -0.719 0.012 -0.007 0.320 O2 C3 #10 O1 6 1 6 0 110.649 -0.719 0.018 -0.011 0.320 O1 C3 #10 C1 6 1 1 0 109.510 1.377 0.012 0.017 0.417 C1 C3 #10 O1 1 1 6 0 109.510 1.377 0.016 0.010 0.173 O1 C3 #10 C2 6 1 1 0 108.331 0.198 0.012 0.003 0.417 C2 C3 #10 O1 1 1 6 0 108.331 0.198 0.016 0.001 0.173 O2 C3 #10 C1 6 1 1 0 108.642 0.509 0.018 0.010 0.417 C1 C3 #10 O2 1 1 6 0 108.642 0.509 0.016 0.004 0.173 O2 C3 #10 C2 6 1 1 0 108.695 0.562 0.018 0.011 0.417 C2 C3 #10 O2 1 1 6 0 108.695 0.562 0.016 0.004 0.173 C1 C3 #10 C2 1 1 1 0 111.015 1.407 0.016 0.012 0.206 C2 C3 #10 C1 1 1 1 0 111.015 1.407 0.016 0.012 0.206 O1 C4 #11 O3 6 1 6 0 111.178 -0.190 -0.003 0.000 0.320 O3 C4 #11 O1 6 1 6 0 111.178 -0.190 0.018 -0.003 0.320 O1 C4 #11 C5 6 1 1 0 105.010 -3.123 -0.003 0.009 0.417 C5 C4 #11 O1 1 1 6 0 105.010 -3.123 0.010 -0.014 0.173 O1 C4 #11 H6 6 1 5 0 111.511 2.934 -0.003 -0.008 0.436 H6 C4 #11 O1 5 1 6 0 111.511 2.934 0.001 0.000 0.013 O3 C4 #11 C5 6 1 1 0 106.159 -1.974 0.018 -0.037 0.417 C5 C4 #11 O3 1 1 6 0 106.159 -1.974 0.010 -0.009 0.173 O3 C4 #11 H6 6 1 5 0 108.912 0.335 0.018 0.007 0.436 H6 C4 #11 O3 5 1 6 0 108.912 0.335 0.001 0.000 0.013 C5 C4 #11 H6 1 1 5 0 113.933 3.384 0.010 0.020 0.227 H6 C4 #11 C5 5 1 1 0 113.933 3.384 0.001 0.001 0.070 O2 C5 #12 C4 6 1 1 0 104.475 -3.658 0.017 -0.065 0.417 C4 C5 #12 O2 1 1 6 0 104.475 -3.658 0.010 -0.016 0.173 O2 C5 #12 C7 6 1 20 0 109.458 1.256 0.017 0.016 0.300 C7 C5 #12 O2 20 1 6 0 109.458 1.256 0.009 0.009 0.300 O2 C5 #12 H7 6 1 5 0 108.344 -0.233 0.017 -0.004 0.436 H7 C5 #12 O2 5 1 6 0 108.344 -0.233 0.001 0.000 0.013 C4 C5 #12 C7 1 1 20 0 105.875 -2.784 0.010 -0.021 0.300 C7 C5 #12 C4 20 1 1 0 105.875 -2.784 0.009 -0.020 0.300 C4 C5 #12 H7 1 1 5 0 113.757 3.208 0.010 0.019 0.227 H7 C5 #12 C4 5 1 1 0 113.757 3.208 0.001 0.001 0.070 C7 C5 #12 H7 20 1 5 0 114.429 3.429 0.009 0.027 0.327 H7 C5 #12 C7 5 1 20 0 114.429 3.429 0.001 0.001 0.069 O3 C6 #13 C7 6 20 20 0 109.091 -7.026 0.021 -0.113 0.300 C7 C6 #13 O3 20 20 6 0 109.091 -7.026 0.005 -0.029 0.300 O3 C6 #13 C8 6 20 20 0 120.137 4.020 0.021 0.065 0.300 C8 C6 #13 O3 20 20 6 0 120.137 4.020 0.028 0.084 0.300 O3 C6 #13 H8 6 20 5 0 110.739 -0.613 0.021 -0.010 0.312 H8 C6 #13 O3 5 20 6 0 110.739 -0.613 0.001 0.000 0.051 C7 C6 #13 C8 20 20 20 4 84.196 -6.098 0.005 -0.023 0.283 C8 C6 #13 C7 20 20 20 4 84.196 -6.098 0.028 -0.120 0.283 C7 C6 #13 H8 20 20 5 0 114.646 0.706 0.005 0.001 0.079 H8 C6 #13 C7 5 20 20 0 114.646 0.706 0.001 0.000 0.101 C8 C6 #13 H8 20 20 5 0 115.335 1.395 0.028 0.008 0.079 H8 C6 #13 C8 5 20 20 0 115.335 1.395 0.001 0.000 0.101 O4 C7 #14 C5 6 20 1 0 112.757 2.080 0.020 0.031 0.300 C5 C7 #14 O4 1 20 6 0 112.757 2.080 0.009 0.015 0.300 O4 C7 #14 C6 6 20 20 4 91.592 -1.821 0.020 -0.074 0.823 C6 C7 #14 O4 20 20 6 4 91.592 -1.821 0.005 -0.010 0.396 O4 C7 #14 H9 6 20 5 0 111.573 0.221 0.020 0.003 0.312 H9 C7 #14 O4 5 20 6 0 111.573 0.221 0.001 0.000 0.051 C5 C7 #14 C6 1 20 20 0 103.034 -10.279 0.009 -0.044 0.179 C6 C7 #14 C5 20 20 1 0 103.034 -10.279 0.005 -0.001 0.004 C5 C7 #14 H9 1 20 5 0 117.426 3.369 0.009 0.023 0.290 H9 C7 #14 C5 5 20 1 0 117.426 3.369 0.001 0.001 0.098 C6 C7 #14 H9 20 20 5 0 117.474 3.534 0.005 0.004 0.079 H9 C7 #14 C6 5 20 20 0 117.474 3.534 0.001 0.001 0.101 BR1 C8 #15 O4 13 20 6 0 111.922 -2.946 0.036 -0.133 0.500 O4 C8 #15 BR1 6 20 13 0 111.922 -2.946 0.041 -0.092 0.300 BR1 C8 #15 C6 13 20 20 0 115.661 0.624 0.036 0.028 0.500 C6 C8 #15 BR1 20 20 13 0 115.661 0.624 0.028 0.013 0.300 BR1 C8 #15 C9 13 20 3 0 108.603 -2.348 0.036 -0.106 0.500 C9 C8 #15 BR1 3 20 13 0 108.603 -2.348 0.058 -0.102 0.300 O4 C8 #15 C6 6 20 20 4 89.889 -3.524 0.041 -0.302 0.823 C6 C8 #15 O4 20 20 6 4 89.889 -3.524 0.028 -0.097 0.396 O4 C8 #15 C9 6 20 3 0 114.927 1.316 0.041 0.041 0.300 C9 C8 #15 O4 3 20 6 0 114.927 1.316 0.058 0.057 0.300 C6 C8 #15 C9 20 20 3 0 115.015 -3.258 0.028 -0.068 0.300 C9 C8 #15 C6 3 20 20 0 115.015 -3.258 0.058 -0.141 0.300 O5 C9 #16 O6 7 3 6 0 122.179 -2.246 0.010 -0.032 0.578 O6 C9 #16 O5 6 3 7 0 122.179 -2.246 0.017 -0.049 0.494 O5 C9 #16 C8 7 3 20 0 125.790 -3.702 0.010 -0.079 0.865 C8 C9 #16 O5 20 3 7 0 125.790 -3.702 0.058 0.097 -0.181 O6 C9 #16 C8 6 3 20 0 112.025 -1.556 0.017 -0.021 0.300 C8 C9 #16 O6 20 3 6 0 112.025 -1.556 0.058 -0.067 0.300 O6 C10 #17 H10 6 1 5 0 108.025 -0.552 0.011 -0.006 0.436 H10 C10 #17 O6 5 1 6 0 108.025 -0.552 0.000 0.000 0.013 O6 C10 #17 H11 6 1 5 0 110.429 1.852 0.011 0.022 0.436 H11 C10 #17 O6 5 1 6 0 110.429 1.852 0.001 0.000 0.013 O6 C10 #17 H12 6 1 5 0 110.519 1.942 0.011 0.023 0.436 H12 C10 #17 O6 5 1 6 0 110.519 1.942 0.001 0.000 0.013 H10 C10 #17 H11 5 1 5 0 108.462 -0.374 0.000 0.000 0.115 H11 C10 #17 H10 5 1 5 0 108.462 -0.374 0.001 0.000 0.115 H10 C10 #17 H12 5 1 5 0 108.446 -0.390 0.000 0.000 0.115 H12 C10 #17 H10 5 1 5 0 108.446 -0.390 0.001 0.000 0.115 H11 C10 #17 H12 5 1 5 0 110.868 2.032 0.001 0.001 0.115 H12 C10 #17 H11 5 1 5 0 110.868 2.032 0.001 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -1.2493 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O5 C9 O6 C8 #15 7 3 6 20 -0.725 0.002 0.141 O5 C9 C8 O6 #7 7 3 20 6 0.756 0.002 0.141 O6 C9 C8 O5 #6 6 3 20 7 -0.662 0.001 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0047 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C8 #15 O4 #5 C7 13 20 6 20 0 -133.835 0.350 0.000 0.000 0.400 BR1 C8 #15 C6 #13 O3 13 20 20 6 0 20.972 0.146 0.000 0.000 0.200 BR1 C8 #15 C6 #13 C7 13 20 20 20 0 129.703 0.187 0.000 0.000 0.200 BR1 C8 #15 C6 #13 H8 13 20 20 5 0 -115.737 0.198 0.000 0.000 0.200 BR1 C8 #15 C9 #16 O5 13 20 3 7 0 74.390 0.425 0.000 0.400 0.400 BR1 C8 #15 C9 #16 O6 13 20 3 6 0 -106.426 -0.264 0.000 0.000 -0.300 O1 C3 #10 O2 #3 C5 6 1 6 1 5 -8.416 0.038 0.000 0.000 0.040 O1 C3 #10 C1 #8 H1 6 1 1 5 0 179.771 0.000 -0.654 1.072 0.279 O1 C3 #10 C1 #8 H2 6 1 1 5 0 57.685 0.265 -0.654 1.072 0.279 O1 C3 #10 C1 #8 H4 6 1 1 5 0 -61.380 0.343 -0.654 1.072 0.279 O1 C3 #10 C2 #9 H3 6 1 1 5 0 -59.152 0.296 -0.654 1.072 0.279 O1 C3 #10 C2 #9 H5 6 1 1 5 0 59.753 0.308 -0.654 1.072 0.279 O1 C3 #10 C2 #9 H13 6 1 1 5 0 178.670 0.001 -0.654 1.072 0.279 O1 C4 #11 O3 #4 C6 6 1 6 20 0 135.883 0.167 0.000 0.000 0.200 O1 C4 #11 C5 #12 O2 6 1 1 6 5 -30.439 0.823 0.313 -1.035 1.631 O1 C4 #11 C5 #12 C7 6 1 1 20 0 -145.977 0.181 0.000 0.000 0.300 O1 C4 #11 C5 #12 H7 6 1 1 5 0 87.514 0.850 -0.654 1.072 0.279 O2 C3 #10 O1 #2 C4 6 1 6 1 5 -11.130 0.037 0.000 0.000 0.040 O2 C3 #10 C1 #8 H1 6 1 1 5 0 -59.274 0.298 -0.654 1.072 0.279 O2 C3 #10 C1 #8 H2 6 1 1 5 0 178.640 0.001 -0.654 1.072 0.279 O2 C3 #10 C1 #8 H4 6 1 1 5 0 59.575 0.305 -0.654 1.072 0.279 O2 C3 #10 C2 #9 H3 6 1 1 5 0 -179.437 0.000 -0.654 1.072 0.279 O2 C3 #10 C2 #9 H5 6 1 1 5 0 -60.531 0.325 -0.654 1.072 0.279 O2 C3 #10 C2 #9 H13 6 1 1 5 0 58.385 0.280 -0.654 1.072 0.279 O2 C5 #12 C4 #11 O3 6 1 1 6 0 87.407 2.023 0.408 1.397 0.961 O2 C5 #12 C4 #11 H6 6 1 1 5 0 -152.739 0.308 -0.654 1.072 0.279 O2 C5 #12 C7 #14 O4 6 1 20 6 0 172.859 0.012 0.000 0.000 0.350 O2 C5 #12 C7 #14 C6 6 1 20 20 0 -89.785 0.173 0.000 0.000 0.350 O2 C5 #12 C7 #14 H9 6 1 20 5 0 41.032 0.079 0.000 0.000 0.350 O3 C4 #11 O1 #2 C3 6 1 6 1 0 -89.382 -0.245 0.229 -0.710 0.722 O3 C4 #11 C5 #12 C7 6 1 1 20 5 -28.130 0.834 0.200 -0.800 1.500 O3 C4 #11 C5 #12 H7 6 1 1 5 0 -154.639 0.271 -0.654 1.072 0.279 O3 C6 #13 C7 #14 O4 6 20 20 6 0 104.390 0.168 0.000 0.000 0.200 O3 C6 #13 C7 #14 C5 6 20 20 1 5 -9.416 0.222 0.000 0.000 0.236 O3 C6 #13 C7 #14 H9 6 20 20 5 0 -140.204 -0.060 0.000 0.000 -0.080 O3 C6 #13 C8 #15 O4 6 20 20 6 0 -93.438 0.118 0.000 0.000 0.200 O3 C6 #13 C8 #15 C9 6 20 20 3 0 148.904 0.106 0.000 0.000 0.200 O4 C7 #14 C5 #12 C4 6 20 1 1 0 -75.049 0.052 0.000 0.000 0.350 O4 C7 #14 C5 #12 H7 6 20 1 5 0 51.051 0.019 0.000 0.000 0.350 O4 C7 #14 C6 #13 C8 6 20 20 20 4 -15.534 0.000 0.000 0.000 0.000 O4 C7 #14 C6 #13 H8 6 20 20 5 0 -130.786 -0.074 0.000 0.000 -0.080 O4 C8 #15 C6 #13 C7 6 20 20 20 4 15.293 0.000 0.000 0.000 0.000 O4 C8 #15 C6 #13 H8 6 20 20 5 0 129.853 -0.075 0.000 0.000 -0.080 O4 C8 #15 C9 #16 O5 6 20 3 7 0 -159.395 0.155 0.000 0.400 0.400 O4 C8 #15 C9 #16 O6 6 20 3 6 0 19.789 -0.226 0.000 0.000 -0.300 O5 C9 #16 O6 #7 C10 7 3 6 1 0 -1.667 -0.245 0.682 7.184 -0.935 O5 C9 #16 C8 #15 C6 7 3 20 20 0 -57.008 0.000 0.000 0.000 0.000 O6 C9 #16 C8 #15 C6 6 3 20 20 0 122.176 -0.299 0.000 0.000 -0.300 C1 C3 #10 O1 #2 C4 1 1 6 1 0 108.601 1.136 -0.681 0.755 0.755 C1 C3 #10 O2 #3 C5 1 1 6 1 0 -128.667 1.049 -0.681 0.755 0.755 C1 C3 #10 C2 #9 H3 1 1 1 5 0 61.125 -0.009 0.639 -0.630 0.264 C1 C3 #10 C2 #9 H5 1 1 1 5 0 -179.970 0.000 0.639 -0.630 0.264 C1 C3 #10 C2 #9 H13 1 1 1 5 0 -61.053 -0.008 0.639 -0.630 0.264 C2 C3 #10 O1 #2 C4 1 1 6 1 0 -130.188 1.022 -0.681 0.755 0.755 C2 C3 #10 O2 #3 C5 1 1 6 1 0 110.422 1.150 -0.681 0.755 0.755 C2 C3 #10 C1 #8 H1 1 1 1 5 0 60.196 0.004 0.639 -0.630 0.264 C2 C3 #10 C1 #8 H2 1 1 1 5 0 -61.890 -0.019 0.639 -0.630 0.264 C2 C3 #10 C1 #8 H4 1 1 1 5 0 179.045 0.000 0.639 -0.630 0.264 C3 O1 #2 C4 #11 C5 1 6 1 1 5 25.004 -0.332 0.000 0.243 -0.596 C3 O1 #2 C4 #11 H6 1 6 1 5 0 148.862 0.428 0.571 0.319 0.570 C3 O2 #3 C5 #12 C4 1 6 1 1 5 23.135 -0.365 0.000 0.243 -0.596 C3 O2 #3 C5 #12 C7 1 6 1 20 0 136.141 0.166 0.000 0.000 0.200 C3 O2 #3 C5 #12 H7 1 6 1 5 0 -98.461 0.963 0.571 0.319 0.570 C4 O3 #4 C6 #13 C7 1 6 20 20 5 -7.998 0.208 0.000 0.000 0.217 C4 O3 #4 C6 #13 C8 1 6 20 20 0 86.429 0.163 0.000 0.000 0.400 C4 O3 #4 C6 #13 H8 1 6 20 5 0 -135.076 0.341 0.000 0.000 0.400 C4 C5 #12 C7 #14 C6 1 1 20 20 5 22.307 0.244 0.000 0.000 0.350 C4 C5 #12 C7 #14 H9 1 1 20 5 0 153.123 0.147 0.000 0.000 0.350 C5 C4 #11 O3 #4 C6 1 1 6 20 5 22.216 0.251 0.000 -0.200 0.400 C5 C7 #14 O4 #5 C8 1 20 6 20 0 121.157 0.400 0.000 0.000 0.400 C5 C7 #14 C6 #13 C8 1 20 20 20 0 -129.340 0.082 -0.063 -0.064 0.140 C5 C7 #14 C6 #13 H8 1 20 20 5 0 115.408 0.427 0.067 0.081 0.347 C6 O3 #4 C4 #11 H6 20 6 1 5 0 -100.859 0.154 0.000 0.000 0.200 C6 C7 #14 O4 #5 C8 20 20 6 20 4 16.305 0.000 0.000 0.000 0.000 C6 C7 #14 C5 #12 H7 20 20 1 5 0 148.407 0.196 0.000 0.000 0.361 C6 C8 #15 O4 #5 C7 20 20 6 20 4 -16.059 0.000 0.000 0.000 0.000 C7 O4 #5 C8 #15 C9 20 6 20 3 0 101.677 0.315 0.000 0.000 0.400 C7 C5 #12 C4 #11 H6 20 1 1 5 0 91.724 0.164 0.000 0.000 0.300 C7 C6 #13 C8 #15 C9 20 20 20 3 0 -102.365 0.000 0.000 0.000 0.000 C8 O4 #5 C7 #14 H9 20 6 20 5 0 -104.177 -0.066 0.000 0.000 -0.079 C8 C6 #13 C7 #14 H9 20 20 20 5 0 99.872 0.206 -0.057 0.000 0.307 C8 C9 #16 O6 #7 C10 20 3 6 1 0 179.115 0.001 0.000 5.500 0.000 C9 O6 #7 C10 #17 H10 3 6 1 5 0 -178.972 0.000 0.572 0.000 -0.304 C9 O6 #7 C10 #17 H11 3 6 1 5 0 62.566 0.416 0.572 0.000 -0.304 C9 O6 #7 C10 #17 H12 3 6 1 5 0 -60.478 0.427 0.572 0.000 -0.304 C9 C8 #15 C6 #13 H8 3 20 20 5 0 12.195 0.075 0.000 0.000 0.083 H6 C4 #11 C5 #12 H7 5 1 1 5 0 -34.785 -0.074 0.284 -1.386 0.314 H7 C5 #12 C7 #14 H9 5 1 20 5 0 -80.777 0.092 0.000 0.000 0.344 H8 C6 #13 C7 #14 H9 5 20 20 5 0 -15.380 0.359 0.000 0.000 0.424 TOTAL TORSION STRAIN ENERGY = 18.5840 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 54.709 9.440 36.964 -27.525 42.491 2.778 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 BR1 #1 3.217 0.885 2.121 -1.236 8.979 4.031 0.143 O3 #4 O2 #3 2.973 0.188 0.678 -0.490 24.814 3.558 0.076 O4 #5 O2 #3 3.707 -0.072 0.045 -0.117 19.148 3.558 0.076 O4 #5 O3 #4 3.030 0.112 0.546 -0.434 22.435 3.558 0.076 O5 #6 BR1 #1 3.469 0.118 0.832 -0.714 8.835 4.013 0.138 O5 #6 O4 #5 3.724 -0.069 0.038 -0.106 19.402 3.526 0.076 O6 #7 BR1 #1 3.718 -0.090 0.395 -0.485 6.225 4.031 0.143 O6 #7 O4 #5 2.761 0.738 1.528 -0.790 19.651 3.558 0.076 C1 #8 O3 #4 3.376 -0.010 0.269 -0.279 0.000 3.771 0.068 C3 #10 O3 #4 3.006 0.428 1.019 -0.591 -24.546 3.771 0.068 C4 #11 BR1 #1 3.842 -0.102 0.419 -0.521 -10.464 4.157 0.156 C4 #11 O4 #5 3.020 0.396 0.970 -0.574 -23.433 3.771 0.068 C4 #11 C1 #8 3.250 0.222 0.694 -0.472 0.000 3.938 0.068 C4 #11 C2 #9 3.428 0.041 0.375 -0.334 0.000 3.938 0.068 C5 #12 BR1 #1 4.407 -0.139 0.073 -0.212 -4.568 4.157 0.156 C5 #12 C1 #8 3.435 0.037 0.367 -0.330 0.000 3.938 0.068 C5 #12 C2 #9 3.271 0.192 0.645 -0.453 0.000 3.938 0.068 C6 #13 O1 #2 3.472 -0.041 0.191 -0.233 -10.213 3.771 0.068 C6 #13 O2 #3 3.083 0.271 0.774 -0.503 -11.482 3.771 0.068 C6 #13 O5 #6 3.200 0.089 0.461 -0.372 -11.266 3.747 0.067 C6 #13 O6 #7 3.622 -0.064 0.113 -0.177 -7.521 3.771 0.068 C6 #13 C1 #8 4.064 -0.065 0.045 -0.110 0.000 3.938 0.068 C6 #13 C3 #10 3.709 -0.056 0.144 -0.200 12.757 3.938 0.068 C7 #14 BR1 #1 3.729 -0.030 0.603 -0.632 -3.722 4.157 0.156 C7 #14 O1 #2 3.546 -0.055 0.148 -0.203 -10.004 3.771 0.068 C7 #14 O5 #6 3.995 -0.058 0.029 -0.087 -12.067 3.747 0.067 C7 #14 O6 #7 3.517 -0.051 0.163 -0.214 -10.323 3.771 0.068 C7 #14 C1 #8 4.245 -0.057 0.026 -0.083 0.000 3.938 0.068 C7 #14 C3 #10 3.490 0.006 0.303 -0.298 10.161 3.938 0.068 C8 #15 O2 #3 4.282 -0.046 0.013 -0.059 -22.748 3.771 0.068 C8 #15 C4 #11 3.265 0.200 0.658 -0.458 22.292 3.938 0.068 C8 #15 C5 #12 3.224 0.262 0.759 -0.497 11.286 3.938 0.068 C9 #16 O3 #4 3.935 -0.064 0.043 -0.107 -22.424 3.799 0.067 C9 #16 C5 #12 4.517 -0.045 0.012 -0.057 13.578 3.961 0.068 C9 #16 C7 #14 3.101 0.574 1.238 -0.663 13.598 3.961 0.068 C10 #17 BR1 #1 4.879 -0.090 0.019 -0.109 -4.131 4.157 0.156 C10 #17 O4 #5 4.178 -0.051 0.018 -0.069 -11.343 3.771 0.068 C10 #17 O5 #6 2.638 2.213 3.498 -1.285 -14.790 3.747 0.067 C10 #17 C8 #15 3.775 -0.063 0.116 -0.179 9.662 3.938 0.068 H1 #18 O1 #2 3.371 -0.035 0.030 -0.064 0.000 3.325 0.035 H1 #18 O2 #3 2.672 0.193 0.485 -0.292 0.000 3.325 0.035 H1 #18 C2 #9 2.777 0.295 0.596 -0.301 0.000 3.599 0.028 H2 #19 O1 #2 2.673 0.193 0.484 -0.291 0.000 3.325 0.035 H2 #19 O2 #3 3.367 -0.035 0.030 -0.065 0.000 3.325 0.035 H2 #19 C2 #9 2.791 0.274 0.566 -0.292 0.000 3.599 0.028 H2 #19 C4 #11 3.782 -0.026 0.015 -0.041 0.000 3.599 0.028 H3 #20 O1 #2 2.663 0.206 0.504 -0.298 0.000 3.325 0.035 H3 #20 O2 #3 3.368 -0.035 0.030 -0.065 0.000 3.325 0.035 H3 #20 C1 #8 2.786 0.282 0.578 -0.296 0.000 3.599 0.028 H3 #20 H2 #19 2.617 0.005 0.103 -0.098 0.000 2.970 0.022 H5 #21 O1 #2 2.655 0.217 0.521 -0.304 0.000 3.325 0.035 H5 #21 O2 #3 2.671 0.195 0.487 -0.292 0.000 3.325 0.035 H5 #21 C1 #8 3.467 -0.027 0.045 -0.072 0.000 3.599 0.028 H5 #21 C4 #11 3.443 -0.026 0.049 -0.075 0.000 3.599 0.028 H5 #21 C5 #12 3.156 0.010 0.142 -0.132 0.000 3.599 0.028 H6 #22 BR1 #1 3.462 0.002 0.241 -0.238 0.000 3.900 0.055 H6 #22 O2 #3 3.284 -0.035 0.041 -0.077 0.000 3.325 0.035 H6 #22 O4 #5 3.068 -0.022 0.097 -0.119 0.000 3.325 0.035 H6 #22 C3 #10 3.192 0.002 0.125 -0.123 0.000 3.599 0.028 H6 #22 C6 #13 2.929 0.122 0.336 -0.214 0.000 3.599 0.028 H6 #22 C7 #14 2.975 0.089 0.282 -0.193 0.000 3.599 0.028 H6 #22 C8 #15 3.381 -0.023 0.062 -0.084 0.000 3.599 0.028 H7 #23 O1 #2 2.857 0.038 0.228 -0.190 0.000 3.325 0.035 H7 #23 O3 #4 3.311 -0.035 0.037 -0.073 0.000 3.325 0.035 H7 #23 O4 #5 2.738 0.121 0.370 -0.249 0.000 3.325 0.035 H7 #23 C2 #9 3.364 -0.022 0.066 -0.087 0.000 3.599 0.028 H7 #23 C3 #10 2.842 0.207 0.466 -0.260 0.000 3.599 0.028 H7 #23 C6 #13 3.330 -0.019 0.074 -0.093 0.000 3.599 0.028 H7 #23 C8 #15 3.841 -0.025 0.012 -0.037 0.000 3.599 0.028 H7 #23 H5 #21 2.894 -0.021 0.030 -0.051 0.000 2.970 0.022 H7 #23 H6 #22 2.476 0.056 0.197 -0.141 0.000 2.970 0.022 H8 #24 BR1 #1 3.719 -0.049 0.100 -0.150 0.000 3.900 0.055 H8 #24 O2 #3 3.425 -0.034 0.024 -0.058 0.000 3.325 0.035 H8 #24 O4 #5 3.016 -0.014 0.119 -0.133 0.000 3.325 0.035 H8 #24 O5 #6 2.916 0.000 0.156 -0.156 0.000 3.280 0.036 H8 #24 C4 #11 3.186 0.003 0.127 -0.124 0.000 3.599 0.028 H8 #24 C5 #12 3.138 0.016 0.153 -0.137 0.000 3.599 0.028 H8 #24 C9 #16 2.742 0.393 0.733 -0.339 0.000 3.633 0.027 H9 #25 O2 #3 2.649 0.225 0.533 -0.308 0.000 3.325 0.035 H9 #25 O3 #4 3.345 -0.035 0.033 -0.068 0.000 3.325 0.035 H9 #25 O6 #7 3.408 -0.034 0.026 -0.060 0.000 3.325 0.035 H9 #25 C4 #11 3.394 -0.024 0.059 -0.082 0.000 3.599 0.028 H9 #25 C8 #15 2.716 0.403 0.751 -0.348 0.000 3.599 0.028 H9 #25 C9 #16 3.240 -0.002 0.114 -0.116 0.000 3.633 0.027 H9 #25 H7 #23 2.779 -0.017 0.050 -0.067 0.000 2.970 0.022 H9 #25 H8 #24 2.506 0.041 0.172 -0.130 0.000 2.970 0.022 H10 #26 C9 #16 3.272 -0.007 0.101 -0.109 0.000 3.633 0.027 H11 #27 O5 #6 2.638 0.195 0.493 -0.297 0.000 3.280 0.036 H11 #27 C9 #16 2.666 0.563 0.969 -0.406 0.000 3.633 0.027 H12 #28 O5 #6 2.632 0.204 0.506 -0.302 0.000 3.280 0.036 H12 #28 C9 #16 2.652 0.600 1.020 -0.420 0.000 3.633 0.027 H4 #29 O1 #2 2.693 0.168 0.446 -0.278 0.000 3.325 0.035 H4 #29 O2 #3 2.666 0.201 0.497 -0.296 0.000 3.325 0.035 H4 #29 O3 #4 2.797 0.074 0.291 -0.217 0.000 3.325 0.035 H4 #29 C2 #9 3.469 -0.027 0.045 -0.071 0.000 3.599 0.028 H4 #29 C4 #11 3.142 0.014 0.150 -0.136 0.000 3.599 0.028 H4 #29 C5 #12 3.443 -0.026 0.049 -0.075 0.000 3.599 0.028 H4 #29 C6 #13 3.387 -0.023 0.060 -0.083 0.000 3.599 0.028 H4 #29 C7 #14 3.896 -0.023 0.010 -0.033 0.000 3.599 0.028 H13 #30 O1 #2 3.359 -0.035 0.031 -0.066 0.000 3.325 0.035 H13 #30 O2 #3 2.668 0.199 0.494 -0.295 0.000 3.325 0.035 H13 #30 C1 #8 2.785 0.283 0.579 -0.296 0.000 3.599 0.028 H13 #30 C5 #12 3.811 -0.025 0.013 -0.039 0.000 3.599 0.028 H13 #30 H1 #18 2.602 0.009 0.111 -0.102 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2,2-DIMETHYL-1,2,3,4-TETRAHYDROBENZIMIDAZO(3,2-A)PYRIMID-4- 981051422 New Structure Name/Conformational Index: VOBLAZ RING 1 HAS 3 SUBRINGS PI PAIR ON SP2-N 14 PI PAIR ON SP2-N 13 SUBRING 1 has 4 PI electrons PI PAIR ON SP2-N 14 SUBRING 2 has 4 PI electrons SUBRING 3 has 6 PI electrons SUBRING 3 IS AROMATIC EXOCYCLIC MULT BOND 5 6 EXOCYCLIC MULT BOND 10 9 SUBRING 2 ALSO RECOGNIZED AS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C5A C2 #2 CR C3 #3 CR C4 #4 C=ON C5 #5 C5A C6 #6 CB C7 #7 CB C8 #8 CB C9 #9 CB C10 #10 C5B C11 #11 CR C12 #12 CR N1 #13 NC=N N2 #14 NPYL N3 #15 N5B O1 #16 O=CN H1 #17 HNCN H2 #18 HC H3 #19 HC H4 #20 HC H5 #21 HC H6 #22 HC H7 #23 HC H8 #24 HC H9 #25 HC H10 #26 HC H11 #27 HC H12 #28 HC H13 #29 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 63 C2 #2 1 C3 #3 1 C4 #4 3 C5 #5 63 C6 #6 37 C7 #7 37 C8 #8 37 C9 #9 37 C10 #10 64 C11 #11 1 C12 #12 1 N1 #13 40 N2 #14 39 N3 #15 66 O1 #16 7 H1 #17 28 H2 #18 5 H3 #19 5 H4 #20 5 H5 #21 5 H6 #22 5 H7 #23 5 H8 #24 5 H9 #25 5 H10 #26 5 H11 #27 5 H12 #28 5 H13 #29 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 C8 #8 0.000 C9 #9 0.000 C10 #10 0.000 C11 #11 0.000 C12 #12 0.000 N1 #13 0.000 N2 #14 0.000 N3 #15 0.000 O1 #16 0.000 H1 #17 0.000 H2 #18 0.000 H3 #19 0.000 H4 #20 0.000 H5 #21 0.000 H6 #22 0.000 H7 #23 0.000 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.271 C2 #2 0.369 C3 #3 0.061 C4 #4 0.518 C5 #5 -0.152 C6 #6 -0.150 C7 #7 -0.150 C8 #8 -0.150 C9 #9 -0.150 C10 #10 0.227 C11 #11 0.000 C12 #12 0.000 N1 #13 -0.853 N2 #14 0.294 N3 #15 -0.565 O1 #16 -0.570 H1 #17 0.400 H2 #18 0.000 H3 #19 0.000 H4 #20 0.150 H5 #21 0.150 H6 #22 0.150 H7 #23 0.150 H8 #24 0.000 H9 #25 0.000 H10 #26 0.000 H11 #27 0.000 H12 #28 0.000 H13 #29 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 11.51408 Bond Stretching 2.78652 Angle Bending 5.36721 Out-of-Plane Bending -0.17457 Stretch-Bend -0.15277 Bond Torsion Rotatable Bonds 0.04412 Ring Bonds 2.84307 Total Torsion 2.88719 Nonbonded vdW Repulsion 58.71108 vdW Attraction -31.91762 Net vdW 26.79345 Electrostatic -25.99296 RMS gradient = 4.07E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #13 63 40 0 1.350 1.348 0.002 0.003 6.733 C1 #1 N2 #14 63 39 0 1.381 1.364 0.017 0.127 6.301 C1 #1 N3 #15 63 66 0 1.307 1.313 -0.006 0.021 8.326 C2 #2 C3 #3 1 1 0 1.535 1.508 0.027 0.219 4.258 C2 #2 C11 #11 1 1 0 1.537 1.508 0.029 0.247 4.258 C2 #2 C12 #12 1 1 0 1.536 1.508 0.028 0.228 4.258 C2 #2 N1 #13 1 40 0 1.459 1.446 0.013 0.058 4.922 C3 #3 C4 #4 1 3 0 1.508 1.492 0.016 0.071 4.190 C3 #3 H2 #18 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #3 H3 #19 1 5 0 1.098 1.093 0.005 0.009 4.766 C4 #4 N2 #14 3 39 1 1.394 1.375 0.019 0.147 5.978 C4 #4 O1 #16 3 7 0 1.225 1.222 0.003 0.008 12.950 C5 #5 C6 #6 63 37 0 1.402 1.372 0.030 0.376 6.095 C5 #5 C10 #10 63 64 0 1.394 1.377 0.017 0.137 7.118 C5 #5 N2 #14 63 39 0 1.384 1.364 0.020 0.176 6.301 C6 #6 C7 #7 37 37 0 1.399 1.374 0.025 0.246 5.573 C6 #6 H4 #20 37 5 0 1.086 1.084 0.002 0.002 5.306 C7 #7 C8 #8 37 37 0 1.395 1.374 0.021 0.174 5.573 C7 #7 H5 #21 37 5 0 1.088 1.084 0.004 0.007 5.306 C8 #8 C9 #9 37 37 0 1.400 1.374 0.026 0.250 5.573 C8 #8 H6 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C9 #9 C10 #10 37 64 0 1.403 1.379 0.024 0.251 6.161 C9 #9 H7 #23 37 5 0 1.085 1.084 0.001 0.000 5.306 C10 #10 N3 #15 64 66 0 1.371 1.369 0.002 0.001 4.456 C11 #11 H8 #24 1 5 0 1.096 1.093 0.003 0.004 4.766 C11 #11 H9 #25 1 5 0 1.096 1.093 0.003 0.002 4.766 C11 #11 H10 #26 1 5 0 1.095 1.093 0.002 0.002 4.766 C12 #12 H11 #27 1 5 0 1.096 1.093 0.003 0.004 4.766 C12 #12 H12 #28 1 5 0 1.096 1.093 0.003 0.004 4.766 C12 #12 H13 #29 1 5 0 1.096 1.093 0.003 0.002 4.766 N1 #13 H1 #17 40 28 0 1.019 1.018 0.001 0.001 6.576 TOTAL BOND STRAIN ENERGY = 2.7865 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 N2 40 63 39 0 120.811 119.261 1.550 0.058 1.112 N1 C1 #1 N3 40 63 66 0 126.680 130.926 -4.246 0.383 0.940 N2 C1 #1 N3 39 63 66 0 112.490 110.865 1.625 0.058 1.012 C3 C2 #2 C11 1 1 1 0 111.677 109.608 2.069 0.079 0.851 C3 C2 #2 C12 1 1 1 0 109.303 109.608 -0.305 0.002 0.851 C3 C2 #2 N1 1 1 40 0 108.957 108.678 0.279 0.002 1.130 C11 C2 #2 C12 1 1 1 0 108.944 109.608 -0.664 0.008 0.851 C11 C2 #2 N1 1 1 40 0 109.909 108.678 1.231 0.037 1.130 C12 C2 #2 N1 1 1 40 0 107.976 108.678 -0.702 0.012 1.130 C2 C3 #3 C4 1 1 3 0 113.194 107.517 5.677 0.527 0.777 C2 C3 #3 H2 1 1 5 0 110.416 110.549 -0.133 0.000 0.636 C2 C3 #3 H3 1 1 5 0 110.671 110.549 0.122 0.000 0.636 C4 C3 #3 H2 3 1 5 0 108.389 108.385 0.004 0.000 0.650 C4 C3 #3 H3 3 1 5 0 106.450 108.385 -1.935 0.054 0.650 H2 C3 #3 H3 5 1 5 0 107.480 108.836 -1.356 0.021 0.516 C3 C4 #4 N2 1 3 39 1 114.346 107.895 6.451 1.026 1.178 C3 C4 #4 O1 1 3 7 0 124.708 124.410 0.298 0.002 0.938 N2 C4 #4 O1 39 3 7 1 120.818 116.727 4.091 0.482 1.352 C6 C5 #5 C10 37 63 64 0 122.390 122.881 -0.491 0.004 0.679 C6 C5 #5 N2 37 63 39 0 133.368 132.046 1.322 0.038 1.011 C10 C5 #5 N2 64 63 39 0 104.241 107.255 -3.014 0.165 0.813 C5 C6 #6 C7 63 37 37 0 117.274 111.243 6.031 0.365 0.478 C5 C6 #6 H4 63 37 5 0 121.841 121.238 0.603 0.006 0.702 C7 C6 #6 H4 37 37 5 0 120.885 120.571 0.314 0.001 0.563 C6 C7 #7 C8 37 37 37 0 121.239 119.977 1.262 0.023 0.669 C6 C7 #7 H5 37 37 5 0 119.249 120.571 -1.322 0.022 0.563 C8 C7 #7 H5 37 37 5 0 119.512 120.571 -1.059 0.014 0.563 C7 C8 #8 C9 37 37 37 0 120.699 119.977 0.722 0.008 0.669 C7 C8 #8 H6 37 37 5 0 119.795 120.571 -0.776 0.007 0.563 C9 C8 #8 H6 37 37 5 0 119.507 120.571 -1.064 0.014 0.563 C8 C9 #9 C10 37 37 64 0 118.921 112.567 6.354 0.358 0.423 C8 C9 #9 H7 37 37 5 0 121.060 120.571 0.489 0.003 0.563 C10 C9 #9 H7 64 37 5 0 120.018 121.446 -1.427 0.024 0.523 C5 C10 #10 C9 63 64 37 0 119.477 117.966 1.511 0.045 0.906 C5 C10 #10 N3 63 64 66 0 111.399 111.621 -0.222 0.001 1.038 C9 C10 #10 N3 37 64 66 0 129.124 130.337 -1.213 0.028 0.845 C2 C11 #11 H8 1 1 5 0 111.006 110.549 0.457 0.003 0.636 C2 C11 #11 H9 1 1 5 0 111.043 110.549 0.494 0.003 0.636 C2 C11 #11 H10 1 1 5 0 112.127 110.549 1.578 0.034 0.636 H8 C11 #11 H9 5 1 5 0 107.841 108.836 -0.995 0.011 0.516 H8 C11 #11 H10 5 1 5 0 107.003 108.836 -1.833 0.038 0.516 H9 C11 #11 H10 5 1 5 0 107.609 108.836 -1.227 0.017 0.516 C2 C12 #12 H11 1 1 5 0 111.259 110.549 0.710 0.007 0.636 C2 C12 #12 H12 1 1 5 0 111.239 110.549 0.690 0.007 0.636 C2 C12 #12 H13 1 1 5 0 111.219 110.549 0.670 0.006 0.636 H11 C12 #12 H12 5 1 5 0 107.103 108.836 -1.733 0.034 0.516 H11 C12 #12 H13 5 1 5 0 107.919 108.836 -0.917 0.010 0.516 H12 C12 #12 H13 5 1 5 0 107.918 108.836 -0.918 0.010 0.516 C1 N1 #13 C2 63 40 1 0 119.122 114.473 4.649 0.497 1.084 C1 N1 #13 H1 63 40 28 0 115.205 116.188 -0.983 0.014 0.670 C2 N1 #13 H1 1 40 28 0 116.658 112.374 4.284 0.269 0.689 C1 N2 #14 C4 63 39 3 1 123.970 127.045 -3.075 0.191 0.900 C1 N2 #14 C5 63 39 63 0 106.791 109.599 -2.808 0.203 1.152 C4 N2 #14 C5 3 39 63 1 129.223 127.045 2.178 0.092 0.900 C1 N3 #15 C10 63 66 64 0 105.070 103.779 1.291 0.044 1.206 TOTAL ANGLE STRAIN ENERGY = 5.3672 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 N2 40 63 39 0 120.811 1.550 0.002 0.003 0.300 N2 C1 #1 N1 39 63 40 0 120.811 1.550 0.017 0.020 0.300 N1 C1 #1 N3 40 63 66 0 126.680 -4.246 0.002 -0.008 0.300 N3 C1 #1 N1 66 63 40 0 126.680 -4.246 -0.006 0.019 0.300 N2 C1 #1 N3 39 63 66 0 112.490 1.625 0.017 0.030 0.436 N3 C1 #1 N2 66 63 39 0 112.490 1.625 -0.006 -0.013 0.525 C3 C2 #2 C11 1 1 1 0 111.677 2.069 0.027 0.029 0.206 C11 C2 #2 C3 1 1 1 0 111.677 2.069 0.029 0.031 0.206 C3 C2 #2 C12 1 1 1 0 109.303 -0.305 0.027 -0.004 0.206 C12 C2 #2 C3 1 1 1 0 109.303 -0.305 0.028 -0.004 0.206 C3 C2 #2 N1 1 1 40 0 108.957 0.279 0.027 0.006 0.300 N1 C2 #2 C3 40 1 1 0 108.957 0.279 0.013 0.003 0.300 C11 C2 #2 C12 1 1 1 0 108.944 -0.664 0.029 -0.010 0.206 C12 C2 #2 C11 1 1 1 0 108.944 -0.664 0.028 -0.010 0.206 C11 C2 #2 N1 1 1 40 0 109.909 1.231 0.029 0.027 0.300 N1 C2 #2 C11 40 1 1 0 109.909 1.231 0.013 0.012 0.300 C12 C2 #2 N1 1 1 40 0 107.976 -0.702 0.028 -0.015 0.300 N1 C2 #2 C12 40 1 1 0 107.976 -0.702 0.013 -0.007 0.300 C2 C3 #3 C4 1 1 3 0 113.194 5.677 0.027 0.083 0.211 C4 C3 #3 C2 3 1 1 0 113.194 5.677 0.016 0.021 0.092 C2 C3 #3 H2 1 1 5 0 110.416 -0.133 0.027 -0.002 0.227 H2 C3 #3 C2 5 1 1 0 110.416 -0.133 0.003 0.000 0.070 C2 C3 #3 H3 1 1 5 0 110.671 0.122 0.027 0.002 0.227 H3 C3 #3 C2 5 1 1 0 110.671 0.122 0.005 0.000 0.070 C4 C3 #3 H2 3 1 5 0 108.389 0.004 0.016 0.000 0.157 H2 C3 #3 C4 5 1 3 0 108.389 0.004 0.003 0.000 0.115 C4 C3 #3 H3 3 1 5 0 106.450 -1.935 0.016 -0.012 0.157 H3 C3 #3 C4 5 1 3 0 106.450 -1.935 0.005 -0.003 0.115 H2 C3 #3 H3 5 1 5 0 107.480 -1.356 0.003 -0.001 0.115 H3 C3 #3 H2 5 1 5 0 107.480 -1.356 0.005 -0.002 0.115 C3 C4 #4 N2 1 3 39 2 114.346 6.451 0.016 0.076 0.300 N2 C4 #4 C3 39 3 1 2 114.346 6.451 0.019 0.091 0.300 C3 C4 #4 O1 1 3 7 0 124.708 0.298 0.016 0.002 0.154 O1 C4 #4 C3 7 3 1 0 124.708 0.298 0.003 0.002 0.856 N2 C4 #4 O1 39 3 7 2 120.818 4.091 0.019 0.058 0.300 O1 C4 #4 N2 7 3 39 2 120.818 4.091 0.003 0.009 0.300 C6 C5 #5 C10 37 63 64 0 122.390 -0.491 0.030 0.002 -0.045 C10 C5 #5 C6 64 63 37 0 122.390 -0.491 0.017 -0.010 0.497 C6 C5 #5 N2 37 63 39 0 133.368 1.322 0.030 0.018 0.178 N2 C5 #5 C6 39 63 37 0 133.368 1.322 0.020 0.035 0.523 C10 C5 #5 N2 64 63 39 0 104.241 -3.014 0.017 -0.052 0.409 N2 C5 #5 C10 39 63 64 0 104.241 -3.014 0.020 -0.064 0.422 C5 C6 #6 C7 63 37 37 0 117.274 6.031 0.030 -0.098 -0.215 C7 C6 #6 C5 37 37 63 0 117.274 6.031 0.025 -0.067 -0.173 C5 C6 #6 H4 63 37 5 0 121.841 0.603 0.030 0.020 0.434 H4 C6 #6 C5 5 37 63 0 121.841 0.603 0.002 0.001 0.216 C7 C6 #6 H4 37 37 5 0 120.885 0.314 0.025 0.005 0.250 H4 C6 #6 C7 5 37 37 0 120.885 0.314 0.002 0.000 0.279 C6 C7 #7 C8 37 37 37 0 121.239 1.262 0.025 -0.033 -0.411 C8 C7 #7 C6 37 37 37 0 121.239 1.262 0.021 -0.028 -0.411 C6 C7 #7 H5 37 37 5 0 119.249 -1.322 0.025 -0.021 0.250 H5 C7 #7 C6 5 37 37 0 119.249 -1.322 0.004 -0.004 0.279 C8 C7 #7 H5 37 37 5 0 119.512 -1.059 0.021 -0.014 0.250 H5 C7 #7 C8 5 37 37 0 119.512 -1.059 0.004 -0.003 0.279 C7 C8 #8 C9 37 37 37 0 120.699 0.722 0.021 -0.016 -0.411 C9 C8 #8 C7 37 37 37 0 120.699 0.722 0.026 -0.019 -0.411 C7 C8 #8 H6 37 37 5 0 119.795 -0.776 0.021 -0.010 0.250 H6 C8 #8 C7 5 37 37 0 119.795 -0.776 0.004 -0.002 0.279 C9 C8 #8 H6 37 37 5 0 119.507 -1.064 0.026 -0.017 0.250 H6 C8 #8 C9 5 37 37 0 119.507 -1.064 0.004 -0.003 0.279 C8 C9 #9 C10 37 37 64 0 118.921 6.354 0.026 -0.094 -0.229 C10 C9 #9 C8 64 37 37 0 118.921 6.354 0.024 -0.089 -0.229 C8 C9 #9 H7 37 37 5 0 121.060 0.489 0.026 0.008 0.250 H7 C9 #9 C8 5 37 37 0 121.060 0.489 0.001 0.000 0.279 C10 C9 #9 H7 64 37 5 0 120.018 -1.427 0.024 -0.032 0.364 H7 C9 #9 C10 5 37 64 0 120.018 -1.427 0.001 0.000 0.167 C5 C10 #10 C9 63 64 37 0 119.477 1.511 0.017 0.019 0.299 C9 C10 #10 C5 37 64 63 0 119.477 1.511 0.024 0.005 0.059 C5 C10 #10 N3 63 64 66 0 111.399 -0.222 0.017 -0.002 0.171 N3 C10 #10 C5 66 64 63 0 111.399 -0.222 0.002 0.000 0.078 C9 C10 #10 N3 37 64 66 0 129.124 -1.213 0.024 -0.022 0.300 N3 C10 #10 C9 66 64 37 0 129.124 -1.213 0.002 -0.002 0.300 C2 C11 #11 H8 1 1 5 0 111.006 0.457 0.029 0.008 0.227 H8 C11 #11 C2 5 1 1 0 111.006 0.457 0.003 0.000 0.070 C2 C11 #11 H9 1 1 5 0 111.043 0.494 0.029 0.008 0.227 H9 C11 #11 C2 5 1 1 0 111.043 0.494 0.003 0.000 0.070 C2 C11 #11 H10 1 1 5 0 112.127 1.578 0.029 0.026 0.227 H10 C11 #11 C2 5 1 1 0 112.127 1.578 0.002 0.001 0.070 H8 C11 #11 H9 5 1 5 0 107.841 -0.995 0.003 -0.001 0.115 H9 C11 #11 H8 5 1 5 0 107.841 -0.995 0.003 -0.001 0.115 H8 C11 #11 H10 5 1 5 0 107.003 -1.833 0.003 -0.002 0.115 H10 C11 #11 H8 5 1 5 0 107.003 -1.833 0.002 -0.001 0.115 H9 C11 #11 H10 5 1 5 0 107.609 -1.227 0.003 -0.001 0.115 H10 C11 #11 H9 5 1 5 0 107.609 -1.227 0.002 -0.001 0.115 C2 C12 #12 H11 1 1 5 0 111.259 0.710 0.028 0.011 0.227 H11 C12 #12 C2 5 1 1 0 111.259 0.710 0.003 0.000 0.070 C2 C12 #12 H12 1 1 5 0 111.239 0.690 0.028 0.011 0.227 H12 C12 #12 C2 5 1 1 0 111.239 0.690 0.003 0.000 0.070 C2 C12 #12 H13 1 1 5 0 111.219 0.670 0.028 0.011 0.227 H13 C12 #12 C2 5 1 1 0 111.219 0.670 0.003 0.000 0.070 H11 C12 #12 H12 5 1 5 0 107.103 -1.733 0.003 -0.002 0.115 H12 C12 #12 H11 5 1 5 0 107.103 -1.733 0.003 -0.002 0.115 H11 C12 #12 H13 5 1 5 0 107.919 -0.917 0.003 -0.001 0.115 H13 C12 #12 H11 5 1 5 0 107.919 -0.917 0.003 -0.001 0.115 H12 C12 #12 H13 5 1 5 0 107.918 -0.918 0.003 -0.001 0.115 H13 C12 #12 H12 5 1 5 0 107.918 -0.918 0.003 -0.001 0.115 C1 N1 #13 C2 63 40 1 0 119.122 4.649 0.002 0.008 0.300 C2 N1 #13 C1 1 40 63 0 119.122 4.649 0.013 0.046 0.300 C1 N1 #13 H1 63 40 28 0 115.205 -0.983 0.002 -0.002 0.300 H1 N1 #13 C1 28 40 63 0 115.205 -0.983 0.001 0.000 0.100 C2 N1 #13 H1 1 40 28 0 116.658 4.284 0.013 0.033 0.238 H1 N1 #13 C2 28 40 1 0 116.658 4.284 0.001 0.001 0.091 C1 N2 #14 C4 63 39 3 1 123.970 -3.075 0.017 -0.039 0.300 C4 N2 #14 C1 3 39 63 1 123.970 -3.075 0.019 -0.044 0.300 C1 N2 #14 C5 63 39 63 0 106.791 -2.808 0.017 -0.056 0.469 C5 N2 #14 C1 63 39 63 0 106.791 -2.808 0.020 -0.066 0.469 C4 N2 #14 C5 3 39 63 1 129.223 2.178 0.019 0.031 0.300 C5 N2 #14 C4 63 39 3 1 129.223 2.178 0.020 0.033 0.300 C1 N3 #15 C10 63 66 64 0 105.070 1.291 -0.006 -0.004 0.213 C10 N3 #15 C1 64 66 63 0 105.070 1.291 0.002 -0.001 -0.173 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1528 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 N2 N3 #15 40 63 39 66 -1.383 0.002 0.050 N1 C1 N3 N2 #14 40 63 66 39 1.481 0.002 0.050 N2 C1 N3 N1 #13 39 63 66 40 -1.285 0.002 0.050 C3 C4 N2 O1 #16 1 3 39 7 -3.354 0.032 0.129 C3 C4 O1 N2 #14 1 3 7 39 3.718 0.039 0.129 N2 C4 O1 C3 #3 39 3 7 1 -3.559 0.036 0.129 C6 C5 C10 N2 #14 37 63 64 39 0.320 0.000 0.010 C6 C5 N2 C10 #10 37 63 39 64 -0.371 0.000 0.010 C10 C5 N2 C6 #6 64 63 39 37 0.279 0.000 0.010 C5 C6 C7 H4 #20 63 37 37 5 -0.097 0.000 0.008 C5 C6 H4 C7 #7 63 37 5 37 0.102 0.000 0.008 C7 C6 H4 C5 #5 37 37 5 63 -0.101 0.000 0.008 C6 C7 C8 H5 #21 37 37 37 5 -0.076 0.000 0.015 C6 C7 H5 C8 #8 37 37 5 37 0.074 0.000 0.015 C8 C7 H5 C6 #6 37 37 5 37 -0.074 0.000 0.015 C7 C8 C9 H6 #22 37 37 37 5 0.000 0.000 0.015 C7 C8 H6 C9 #9 37 37 5 37 0.000 0.000 0.015 C9 C8 H6 C7 #7 37 37 5 37 0.000 0.000 0.015 C8 C9 C10 H7 #23 37 37 64 5 0.000 0.000 0.012 C8 C9 H7 C10 #10 37 37 5 64 0.000 0.000 0.012 C10 C9 H7 C8 #8 64 37 5 37 0.000 0.000 0.012 C5 C10 C9 N3 #15 63 64 37 66 -0.240 0.000 0.040 C5 C10 N3 C9 #9 63 64 66 37 0.225 0.000 0.040 C9 C10 N3 C5 #5 37 64 66 63 -0.269 0.000 0.040 C1 N1 C2 H1 #17 63 40 1 28 30.321 -0.101 -0.005 C1 N1 H1 C2 #2 63 40 28 1 -29.172 -0.093 -0.005 C2 N1 H1 C1 #1 1 40 28 63 29.570 -0.096 -0.005 C1 N2 C4 C5 #5 63 39 3 63 -1.269 0.001 0.020 C1 N2 C5 C4 #4 63 39 63 3 1.099 0.001 0.020 C4 N2 C5 C1 #1 3 39 63 63 -1.359 0.001 0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1746 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #13 C2 #2 C3 63 40 1 1 0 43.314 0.045 0.000 0.000 0.250 C1 N1 #13 C2 #2 C11 63 40 1 1 0 -79.354 0.059 0.000 0.000 0.250 C1 N1 #13 C2 #2 C12 63 40 1 1 0 161.928 0.052 0.000 0.000 0.250 C1 N2 #14 C4 #4 C3 63 39 3 1 1 -7.386 0.091 0.000 5.500 0.000 C1 N2 #14 C4 #4 O1 63 39 3 7 1 176.521 0.020 0.000 5.500 0.000 C1 N2 #14 C5 #5 C6 63 39 63 37 0 -179.447 0.000 0.000 4.000 0.000 C1 N2 #14 C5 #5 C10 63 39 63 64 0 0.936 0.001 0.000 4.000 0.000 C1 N3 #15 C10 #10 C5 63 66 64 63 0 0.048 0.000 0.000 7.000 0.000 C1 N3 #15 C10 #10 C9 63 66 64 37 0 179.759 0.000 0.000 7.000 0.000 C2 C3 #3 C4 #4 N2 1 1 3 39 2 33.340 0.296 0.000 0.500 0.350 C2 C3 #3 C4 #4 O1 1 1 3 7 0 -150.742 0.242 0.825 0.139 0.325 C2 N1 #13 C1 #1 N2 1 40 63 39 0 -18.801 0.374 0.000 3.600 0.000 C2 N1 #13 C1 #1 N3 1 40 63 66 0 159.475 0.443 0.000 3.600 0.000 C3 C2 #2 C11 #11 H8 1 1 1 5 0 -179.164 0.000 0.639 -0.630 0.264 C3 C2 #2 C11 #11 H9 1 1 1 5 0 60.879 -0.006 0.639 -0.630 0.264 C3 C2 #2 C11 #11 H10 1 1 1 5 0 -59.541 0.013 0.639 -0.630 0.264 C3 C2 #2 C12 #12 H11 1 1 1 5 0 60.033 0.006 0.639 -0.630 0.264 C3 C2 #2 C12 #12 H12 1 1 1 5 0 179.359 0.000 0.639 -0.630 0.264 C3 C2 #2 C12 #12 H13 1 1 1 5 0 -60.312 0.002 0.639 -0.630 0.264 C3 C2 #2 N1 #13 H1 1 1 40 28 0 -171.081 0.013 0.000 0.000 0.250 C3 C4 #4 N2 #14 C5 1 3 39 63 1 174.253 0.055 0.000 5.500 0.000 C4 C3 #3 C2 #2 C11 3 1 1 1 0 71.817 -0.084 0.066 -0.156 0.143 C4 C3 #3 C2 #2 C12 3 1 1 1 0 -167.561 0.008 0.066 -0.156 0.143 C4 C3 #3 C2 #2 N1 3 1 1 40 0 -49.782 0.021 0.000 0.000 0.300 C4 N2 #14 C1 #1 N1 3 39 63 40 0 -1.168 0.002 0.000 4.000 0.000 C4 N2 #14 C1 #1 N3 3 39 63 66 0 -179.672 0.000 0.000 4.000 0.000 C4 N2 #14 C5 #5 C6 3 39 63 37 0 -0.867 0.001 0.000 4.000 0.000 C4 N2 #14 C5 #5 C10 3 39 63 64 0 179.517 0.000 0.000 4.000 0.000 C5 C6 #6 C7 #7 C8 63 37 37 37 0 0.049 0.000 0.000 7.000 0.000 C5 C6 #6 C7 #7 H5 63 37 37 5 0 179.962 0.000 0.000 7.000 0.000 C5 C10 #10 C9 #9 C8 63 64 37 37 0 0.044 0.000 0.000 7.000 0.000 C5 C10 #10 C9 #9 H7 63 64 37 5 0 179.997 0.000 0.000 7.000 0.000 C5 N2 #14 C1 #1 N1 63 39 63 40 0 177.506 0.008 0.000 4.000 0.000 C5 N2 #14 C1 #1 N3 63 39 63 66 0 -0.997 0.001 0.000 4.000 0.000 C5 N2 #14 C4 #4 O1 63 39 3 7 1 -1.841 0.006 0.000 5.500 0.000 C6 C5 #5 C10 #10 C9 37 63 64 37 0 -0.044 0.000 0.000 7.000 0.000 C6 C5 #5 C10 #10 N3 37 63 64 66 0 179.698 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 C9 37 37 37 37 0 -0.049 0.000 0.000 7.000 0.000 C6 C7 #7 C8 #8 H6 37 37 37 5 0 179.951 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 C10 37 37 63 64 0 -0.002 0.000 0.000 7.000 0.000 C7 C6 #6 C5 #5 N2 37 37 63 39 0 -179.562 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 C10 37 37 37 64 0 0.001 0.000 0.000 7.000 0.000 C7 C8 #8 C9 #9 H7 37 37 37 5 0 -179.951 0.000 0.000 7.000 0.000 C8 C7 #7 C6 #6 H4 37 37 37 5 0 -179.838 0.000 0.000 7.000 0.000 C8 C9 #9 C10 #10 N3 37 37 64 66 0 -179.646 0.000 0.000 7.000 0.000 C9 C8 #8 C7 #7 H5 37 37 37 5 0 -179.962 0.000 0.000 7.000 0.000 C9 C10 #10 C5 #5 N2 37 64 63 39 0 179.626 0.000 0.000 7.000 0.000 C10 C5 #5 C6 #6 H4 64 63 37 5 0 179.884 0.000 0.000 7.000 0.000 C10 C9 #9 C8 #8 H6 64 37 37 5 0 -179.999 0.000 0.000 7.000 0.000 C10 N3 #15 C1 #1 N1 64 66 63 40 0 -177.812 0.010 0.000 7.000 0.000 C10 N3 #15 C1 #1 N2 64 66 63 39 0 0.585 0.001 0.000 7.000 0.000 C11 C2 #2 C3 #3 H2 1 1 1 5 0 -49.899 0.175 0.639 -0.630 0.264 C11 C2 #2 C3 #3 H3 1 1 1 5 0 -168.780 0.004 0.639 -0.630 0.264 C11 C2 #2 C12 #12 H11 1 1 1 5 0 -177.690 0.000 0.639 -0.630 0.264 C11 C2 #2 C12 #12 H12 1 1 1 5 0 -58.365 0.031 0.639 -0.630 0.264 C11 C2 #2 C12 #12 H13 1 1 1 5 0 61.965 -0.020 0.639 -0.630 0.264 C11 C2 #2 N1 #13 H1 1 1 40 28 0 66.251 0.007 0.000 0.000 0.250 C12 C2 #2 C3 #3 H2 1 1 1 5 0 70.723 -0.116 0.639 -0.630 0.264 C12 C2 #2 C3 #3 H3 1 1 1 5 0 -48.158 0.208 0.639 -0.630 0.264 C12 C2 #2 C11 #11 H8 1 1 1 5 0 60.004 0.007 0.639 -0.630 0.264 C12 C2 #2 C11 #11 H9 1 1 1 5 0 -59.953 0.007 0.639 -0.630 0.264 C12 C2 #2 C11 #11 H10 1 1 1 5 0 179.627 0.000 0.639 -0.630 0.264 C12 C2 #2 N1 #13 H1 1 1 40 28 0 -52.467 0.010 0.000 0.000 0.250 N1 C2 #2 C3 #3 H2 40 1 1 5 0 -171.498 0.015 0.000 0.000 0.300 N1 C2 #2 C3 #3 H3 40 1 1 5 0 69.620 0.019 0.000 0.000 0.300 N1 C2 #2 C11 #11 H8 40 1 1 5 0 -58.116 0.001 0.000 0.000 0.300 N1 C2 #2 C11 #11 H9 40 1 1 5 0 -178.074 0.001 0.000 0.000 0.300 N1 C2 #2 C11 #11 H10 40 1 1 5 0 61.506 0.000 0.000 0.000 0.300 N1 C2 #2 C12 #12 H11 40 1 1 5 0 -58.359 0.001 0.000 0.000 0.300 N1 C2 #2 C12 #12 H12 40 1 1 5 0 60.966 0.000 0.000 0.000 0.300 N1 C2 #2 C12 #12 H13 40 1 1 5 0 -178.704 0.000 0.000 0.000 0.300 N2 C1 #1 N1 #13 H1 39 63 40 28 0 -164.885 0.245 0.000 3.600 0.000 N2 C4 #4 C3 #3 H2 39 3 1 5 2 156.186 0.201 0.000 0.500 0.350 N2 C4 #4 C3 #3 H3 39 3 1 5 2 -88.460 0.661 0.000 0.500 0.350 N2 C5 #5 C6 #6 H4 39 63 37 5 0 0.324 0.000 0.000 7.000 0.000 N2 C5 #5 C10 #10 N3 39 63 64 66 0 -0.632 0.001 0.000 7.000 0.000 N3 C1 #1 N1 #13 H1 66 63 40 28 0 13.391 0.193 0.000 3.600 0.000 N3 C10 #10 C9 #9 H7 66 64 37 5 0 0.307 0.000 0.000 7.000 0.000 O1 C4 #4 C3 #3 H2 7 3 1 5 0 -27.896 0.484 0.659 -1.407 0.308 O1 C4 #4 C3 #3 H3 7 3 1 5 0 87.458 -0.927 0.659 -1.407 0.308 H4 C6 #6 C7 #7 H5 5 37 37 5 0 0.075 0.000 0.000 7.000 0.000 H5 C7 #7 C8 #8 H6 5 37 37 5 0 0.038 0.000 0.000 7.000 0.000 H6 C8 #8 C9 #9 H7 5 37 37 5 0 0.049 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 2.8872 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.845 26.793 58.711 -31.918 -25.993 0.044 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C3 #3 C1 #1 2.801 2.853 4.348 -1.495 1.441 4.075 0.067 C5 #5 C2 #2 4.140 -0.066 0.054 -0.120 -4.435 4.075 0.067 C5 #5 C3 #3 3.784 -0.047 0.169 -0.216 -0.601 4.075 0.067 C6 #6 C1 #1 3.609 0.069 0.429 -0.360 -2.762 4.193 0.068 C6 #6 C3 #3 4.693 -0.042 0.011 -0.053 -0.641 4.075 0.067 C6 #6 C4 #4 3.229 0.506 1.131 -0.625 -5.902 4.095 0.067 C7 #7 C1 #1 4.533 -0.057 0.025 -0.081 -2.940 4.193 0.068 C7 #7 C4 #4 4.595 -0.048 0.015 -0.063 -5.555 4.095 0.067 C8 #8 C1 #1 4.496 -0.058 0.027 -0.086 -2.964 4.193 0.068 C8 #8 C5 #5 2.766 4.373 6.350 -1.977 2.011 4.193 0.068 C9 #9 C1 #1 3.503 0.169 0.606 -0.437 -2.844 4.193 0.068 C9 #9 C6 #6 2.836 3.433 5.123 -1.689 1.942 4.193 0.068 C10 #10 C2 #2 4.485 -0.052 0.019 -0.071 6.141 4.075 0.067 C10 #10 C3 #3 4.550 -0.049 0.016 -0.065 1.001 4.075 0.067 C10 #10 C4 #4 3.565 0.040 0.370 -0.330 8.108 4.095 0.067 C10 #10 C7 #7 2.791 4.015 5.884 -1.869 -2.988 4.193 0.068 C11 #11 C1 #1 3.133 0.736 1.466 -0.730 0.000 4.075 0.067 C11 #11 C4 #4 3.162 0.418 1.002 -0.585 0.000 3.961 0.068 C11 #11 C5 #5 4.564 -0.048 0.015 -0.063 0.000 4.075 0.067 C12 #12 C1 #1 3.676 -0.020 0.241 -0.260 0.000 4.075 0.067 C12 #12 C4 #4 3.860 -0.066 0.094 -0.160 0.000 3.961 0.068 N1 #13 C4 #4 2.852 1.681 2.805 -1.124 -37.930 3.938 0.070 N1 #13 C5 #5 3.505 0.058 0.409 -0.351 9.061 4.055 0.068 N1 #13 C10 #10 3.449 0.104 0.494 -0.389 -13.797 4.055 0.068 N2 #14 C2 #2 2.798 2.237 3.557 -1.320 9.495 3.961 0.070 N2 #14 C7 #7 3.745 -0.036 0.211 -0.247 -2.896 4.095 0.069 N2 #14 C8 #8 4.119 -0.069 0.064 -0.133 -3.515 4.095 0.069 N2 #14 C9 #9 3.528 0.067 0.430 -0.363 -3.071 4.095 0.069 N2 #14 C11 #11 3.402 0.077 0.453 -0.376 0.000 3.961 0.070 N2 #14 C12 #12 4.214 -0.062 0.031 -0.093 0.000 3.961 0.070 N3 #15 C2 #2 3.647 -0.063 0.112 -0.175 -14.057 3.795 0.067 N3 #15 C3 #3 4.100 -0.056 0.025 -0.081 -2.759 3.795 0.067 N3 #15 C4 #4 3.558 -0.049 0.164 -0.213 -20.211 3.823 0.067 N3 #15 C6 #6 3.613 -0.031 0.196 -0.227 5.766 3.955 0.063 N3 #15 C7 #7 4.149 -0.058 0.034 -0.092 6.706 3.955 0.063 N3 #15 C8 #8 3.730 -0.053 0.132 -0.184 5.587 3.955 0.063 N3 #15 C11 #11 4.170 -0.053 0.020 -0.073 0.000 3.795 0.067 O1 #16 C1 #1 3.553 -0.024 0.205 -0.229 -10.657 3.916 0.061 O1 #16 C2 #2 3.658 -0.065 0.090 -0.156 -14.131 3.747 0.067 O1 #16 C5 #5 2.897 1.131 1.987 -0.856 7.303 3.916 0.061 O1 #16 C6 #6 3.061 0.527 1.129 -0.601 9.126 3.916 0.061 O1 #16 C7 #7 4.453 -0.041 0.011 -0.052 6.306 3.916 0.061 O1 #16 C10 #10 4.198 -0.052 0.025 -0.077 -10.122 3.916 0.061 O1 #16 C11 #11 4.069 -0.055 0.023 -0.077 0.000 3.747 0.067 O1 #16 N1 #13 4.074 -0.055 0.021 -0.077 39.157 3.717 0.070 H1 #17 C3 #3 3.374 -0.032 0.023 -0.054 1.775 3.276 0.033 H1 #17 C11 #11 2.795 0.046 0.232 -0.186 0.000 3.276 0.033 H1 #17 C12 #12 2.656 0.154 0.412 -0.258 0.000 3.276 0.033 H1 #17 N2 #14 3.252 -0.034 0.041 -0.075 8.875 3.299 0.034 H1 #17 N3 #15 2.579 -0.017 0.012 -0.029 -21.425 2.494 0.018 H2 #18 C1 #1 3.810 -0.025 0.023 -0.048 0.000 3.793 0.025 H2 #18 C11 #11 2.717 0.400 0.746 -0.346 0.000 3.599 0.028 H2 #18 C12 #12 2.839 0.211 0.473 -0.262 0.000 3.599 0.028 H2 #18 N1 #13 3.389 -0.026 0.056 -0.082 0.000 3.563 0.030 H2 #18 N2 #14 3.318 -0.014 0.088 -0.103 0.000 3.633 0.028 H2 #18 O1 #16 2.599 0.253 0.581 -0.328 0.000 3.280 0.036 H3 #19 C1 #1 3.174 0.059 0.215 -0.157 0.000 3.793 0.025 H3 #19 C11 #11 3.490 -0.027 0.041 -0.069 0.000 3.599 0.028 H3 #19 C12 #12 2.661 0.526 0.922 -0.396 0.000 3.599 0.028 H3 #19 N1 #13 2.778 0.268 0.566 -0.298 0.000 3.563 0.030 H3 #19 N2 #14 2.894 0.181 0.429 -0.248 0.000 3.633 0.028 H3 #19 O1 #16 2.891 0.008 0.173 -0.164 0.000 3.280 0.036 H4 #20 C4 #4 3.113 0.033 0.183 -0.150 8.158 3.633 0.027 H4 #20 C8 #8 3.421 -0.007 0.089 -0.096 -1.615 3.793 0.025 H4 #20 C9 #9 3.922 -0.024 0.016 -0.039 -1.881 3.793 0.025 H4 #20 C10 #10 3.438 -0.009 0.084 -0.093 2.434 3.793 0.025 H4 #20 N2 #14 2.927 0.149 0.380 -0.231 3.692 3.633 0.028 H4 #20 O1 #16 2.539 0.363 0.743 -0.380 -10.966 3.280 0.036 H5 #21 C5 #5 3.383 -0.002 0.102 -0.104 -1.650 3.793 0.025 H5 #21 C9 #9 3.410 -0.006 0.093 -0.098 -1.620 3.793 0.025 H5 #21 C10 #10 3.879 -0.024 0.018 -0.042 2.880 3.793 0.025 H5 #21 H4 #20 2.489 0.050 0.186 -0.136 2.207 2.970 0.022 H6 #22 C5 #5 3.854 -0.024 0.020 -0.044 -1.934 3.793 0.025 H6 #22 C6 #6 3.415 -0.006 0.091 -0.097 -1.617 3.793 0.025 H6 #22 C10 #10 3.400 -0.004 0.096 -0.100 2.460 3.793 0.025 H6 #22 H5 #21 2.472 0.059 0.201 -0.142 2.222 2.970 0.022 H7 #23 C1 #1 4.026 -0.022 0.011 -0.033 3.306 3.793 0.025 H7 #23 C5 #5 3.400 -0.004 0.096 -0.100 -1.642 3.793 0.025 H7 #23 C6 #6 3.920 -0.024 0.016 -0.040 -1.882 3.793 0.025 H7 #23 C7 #7 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H7 #23 N3 #15 2.814 0.083 0.299 -0.216 -7.374 3.368 0.034 H7 #23 H6 #22 2.495 0.047 0.181 -0.134 2.202 2.970 0.022 H8 #24 C1 #1 3.524 -0.017 0.062 -0.079 0.000 3.793 0.025 H8 #24 C3 #3 3.499 -0.027 0.040 -0.068 0.000 3.599 0.028 H8 #24 C12 #12 2.752 0.337 0.657 -0.320 0.000 3.599 0.028 H8 #24 N1 #13 2.709 0.386 0.737 -0.351 0.000 3.563 0.030 H8 #24 H1 #17 2.633 -0.018 0.044 -0.062 0.000 2.792 0.021 H9 #25 C3 #3 2.811 0.246 0.525 -0.279 0.000 3.599 0.028 H9 #25 C4 #4 3.597 -0.027 0.031 -0.059 0.000 3.633 0.027 H9 #25 C12 #12 2.751 0.337 0.657 -0.320 0.000 3.599 0.028 H9 #25 N1 #13 3.409 -0.027 0.052 -0.079 0.000 3.563 0.030 H9 #25 H2 #18 2.539 0.028 0.148 -0.120 0.000 2.970 0.022 H10 #26 C1 #1 2.940 0.241 0.497 -0.256 0.000 3.793 0.025 H10 #26 C3 #3 2.817 0.239 0.514 -0.275 0.000 3.599 0.028 H10 #26 C4 #4 2.878 0.193 0.442 -0.249 0.000 3.633 0.027 H10 #26 C5 #5 3.920 -0.024 0.016 -0.040 0.000 3.793 0.025 H10 #26 C12 #12 3.476 -0.027 0.044 -0.070 0.000 3.599 0.028 H10 #26 N1 #13 2.751 0.309 0.627 -0.318 0.000 3.563 0.030 H10 #26 N2 #14 2.969 0.114 0.325 -0.211 0.000 3.633 0.028 H10 #26 H2 #18 3.036 -0.021 0.016 -0.037 0.000 2.970 0.022 H11 #27 C1 #1 3.857 -0.024 0.020 -0.044 0.000 3.793 0.025 H11 #27 C3 #3 2.761 0.321 0.633 -0.313 0.000 3.599 0.028 H11 #27 C11 #11 3.470 -0.027 0.045 -0.071 0.000 3.599 0.028 H11 #27 N1 #13 2.677 0.453 0.832 -0.379 0.000 3.563 0.030 H11 #27 H1 #17 2.941 -0.019 0.011 -0.030 0.000 2.792 0.021 H11 #27 H3 #19 2.461 0.065 0.211 -0.147 0.000 2.970 0.022 H12 #28 C1 #1 4.037 -0.022 0.011 -0.033 0.000 3.793 0.025 H12 #28 C3 #3 3.473 -0.027 0.044 -0.071 0.000 3.599 0.028 H12 #28 C11 #11 2.741 0.355 0.682 -0.327 0.000 3.599 0.028 H12 #28 N1 #13 2.697 0.409 0.770 -0.361 0.000 3.563 0.030 H12 #28 H1 #17 2.502 -0.004 0.083 -0.086 0.000 2.792 0.021 H12 #28 H8 #24 2.536 0.029 0.150 -0.121 0.000 2.970 0.022 H12 #28 H9 #25 3.084 -0.020 0.013 -0.034 0.000 2.970 0.022 H13 #29 C3 #3 2.763 0.318 0.630 -0.312 0.000 3.599 0.028 H13 #29 C11 #11 2.770 0.306 0.612 -0.306 0.000 3.599 0.028 H13 #29 N1 #13 3.388 -0.026 0.056 -0.083 0.000 3.563 0.030 H13 #29 H2 #18 2.657 -0.003 0.086 -0.089 0.000 2.970 0.022 H13 #29 H3 #19 2.963 -0.022 0.022 -0.044 0.000 2.970 0.022 H13 #29 H8 #24 3.129 -0.020 0.011 -0.031 0.000 2.970 0.022 H13 #29 H9 #25 2.568 0.018 0.130 -0.111 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 1H-3,4-DIHYDRO-2,3-BENZOTHIAZINE 2,2-DIOXIDE 981051422 New Structure Name/Conformational Index: VOBWOY RING 1 HAS 2 SUBRINGS PI PAIR ON SP2-N 5 SUBRING 1 has 4 PI electrons SUBRING 2 has 6 PI electrons SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR S1 #2 SO2N O1 #3 O2S O2 #4 O2S N1 #5 NSO2 C2 #6 CR C3 #7 CB C4 #8 CB C5 #9 CB C6 #10 CB C7 #11 CB C8 #12 CB H1 #13 HC H2 #14 HC H3 #15 HNSO H4 #16 HC H5 #17 HC H6 #18 HC H7 #19 HC H8 #20 HC H9 #21 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 S1 #2 18 O1 #3 32 O2 #4 32 N1 #5 43 C2 #6 1 C3 #7 37 C4 #8 37 C5 #9 37 C6 #10 37 C7 #11 37 C8 #12 37 H1 #13 5 H2 #14 5 H3 #15 28 H4 #16 5 H5 #17 5 H6 #18 5 H7 #19 5 H8 #20 5 H9 #21 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 S1 #2 0.000 O1 #3 0.000 O2 #4 0.000 N1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 H1 #13 0.000 H2 #14 0.000 H3 #15 0.000 H4 #16 0.000 H5 #17 0.000 H6 #18 0.000 H7 #19 0.000 H8 #20 0.000 H9 #21 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.249 S1 #2 1.333 O1 #3 -0.650 O2 #4 -0.650 N1 #5 -0.914 C2 #6 0.499 C3 #7 -0.150 C4 #8 -0.150 C5 #9 -0.150 C6 #10 -0.150 C7 #11 -0.143 C8 #12 -0.143 H1 #13 0.000 H2 #14 0.000 H3 #15 0.420 H4 #16 0.000 H5 #17 0.000 H6 #18 0.150 H7 #19 0.150 H8 #20 0.150 H9 #21 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -25.40314 Bond Stretching 2.63395 Angle Bending 4.13586 Out-of-Plane Bending 0.03982 Stretch-Bend 0.28275 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds -0.31979 Total Torsion -0.31979 Nonbonded vdW Repulsion 39.71465 vdW Attraction -20.44416 Net vdW 19.27049 Electrostatic -51.44623 RMS gradient = 2.45E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 S1 #2 1 18 0 1.785 1.772 0.013 0.041 3.258 C1 #1 C7 #11 1 37 0 1.511 1.486 0.025 0.207 4.957 C1 #1 H1 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #1 H2 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 S1 #2 O1 #3 18 32 0 1.447 1.450 -0.003 0.007 10.748 S1 #2 O2 #4 18 32 0 1.446 1.450 -0.004 0.012 10.748 S1 #2 N1 #5 18 43 0 1.676 1.710 -0.034 0.288 3.301 N1 #5 C2 #6 43 1 0 1.460 1.472 -0.012 0.044 3.971 N1 #5 H3 #15 43 28 0 1.019 1.028 -0.009 0.039 6.265 C2 #6 C8 #12 1 37 0 1.511 1.486 0.025 0.205 4.957 C2 #6 H4 #16 1 5 0 1.096 1.093 0.003 0.003 4.766 C2 #6 H5 #17 1 5 0 1.097 1.093 0.004 0.005 4.766 C3 #7 C4 #8 37 37 0 1.394 1.374 0.020 0.151 5.573 C3 #7 C8 #12 37 37 0 1.408 1.374 0.034 0.428 5.573 C3 #7 H6 #18 37 5 0 1.089 1.084 0.005 0.010 5.306 C4 #8 C5 #9 37 37 0 1.389 1.374 0.015 0.085 5.573 C4 #8 H7 #19 37 5 0 1.087 1.084 0.003 0.004 5.306 C5 #9 C6 #10 37 37 0 1.394 1.374 0.020 0.155 5.573 C5 #9 H8 #20 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #10 C7 #11 37 37 0 1.409 1.374 0.035 0.454 5.573 C6 #10 H9 #21 37 5 0 1.089 1.084 0.005 0.011 5.306 C7 #11 C8 #12 37 37 0 1.410 1.374 0.036 0.480 5.573 TOTAL BOND STRAIN ENERGY = 2.6340 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 C1 #1 C7 18 1 37 0 112.567 104.390 8.177 1.663 1.203 S1 C1 #1 H1 18 1 5 0 106.523 106.855 -0.332 0.002 0.663 S1 C1 #1 H2 18 1 5 0 107.314 106.855 0.459 0.003 0.663 C7 C1 #1 H1 37 1 5 0 111.185 109.491 1.694 0.039 0.627 C7 C1 #1 H2 37 1 5 0 109.476 109.491 -0.015 0.000 0.627 H1 C1 #1 H2 5 1 5 0 109.650 108.836 0.814 0.007 0.516 C1 S1 #2 O1 1 18 32 0 108.160 107.066 1.094 0.038 1.446 C1 S1 #2 O2 1 18 32 0 109.573 107.066 2.507 0.196 1.446 C1 S1 #2 N1 1 18 43 0 101.718 98.014 3.704 0.425 1.449 O1 S1 #2 O2 32 18 32 0 121.460 120.924 0.536 0.010 1.569 O1 S1 #2 N1 32 18 43 0 105.999 108.548 -2.549 0.227 1.569 O2 S1 #2 N1 32 18 43 0 108.107 108.548 -0.441 0.007 1.569 S1 N1 #5 C2 18 43 1 0 114.359 115.011 -0.652 0.010 1.116 S1 N1 #5 H3 18 43 28 0 112.596 116.881 -4.285 0.260 0.628 C2 N1 #5 H3 1 43 28 0 115.802 113.739 2.063 0.059 0.646 N1 C2 #6 C8 43 1 37 0 114.156 111.478 2.678 0.166 1.074 N1 C2 #6 H4 43 1 5 0 109.514 109.083 0.431 0.003 0.692 N1 C2 #6 H5 43 1 5 0 107.034 109.083 -2.049 0.065 0.692 C8 C2 #6 H4 37 1 5 0 109.393 109.491 -0.098 0.000 0.627 C8 C2 #6 H5 37 1 5 0 109.078 109.491 -0.413 0.002 0.627 H4 C2 #6 H5 5 1 5 0 107.434 108.836 -1.402 0.022 0.516 C4 C3 #7 C8 37 37 37 0 121.127 119.977 1.150 0.019 0.669 C4 C3 #7 H6 37 37 5 0 118.639 120.571 -1.932 0.047 0.563 C8 C3 #7 H6 37 37 5 0 120.234 120.571 -0.337 0.001 0.563 C3 C4 #8 C5 37 37 37 0 119.813 119.977 -0.164 0.000 0.669 C3 C4 #8 H7 37 37 5 0 120.108 120.571 -0.463 0.003 0.563 C5 C4 #8 H7 37 37 5 0 120.079 120.571 -0.492 0.003 0.563 C4 C5 #9 C6 37 37 37 0 119.843 119.977 -0.134 0.000 0.669 C4 C5 #9 H8 37 37 5 0 120.077 120.571 -0.494 0.003 0.563 C6 C5 #9 H8 37 37 5 0 120.080 120.571 -0.491 0.003 0.563 C5 C6 #10 C7 37 37 37 0 121.204 119.977 1.227 0.022 0.669 C5 C6 #10 H9 37 37 5 0 118.529 120.571 -2.042 0.052 0.563 C7 C6 #10 H9 37 37 5 0 120.267 120.571 -0.304 0.001 0.563 C1 C7 #11 C6 1 37 37 0 116.841 120.419 -3.578 0.231 0.803 C1 C7 #11 C8 1 37 37 0 124.225 120.419 3.806 0.248 0.803 C6 C7 #11 C8 37 37 37 0 118.859 119.977 -1.118 0.018 0.669 C2 C8 #12 C3 1 37 37 0 117.631 120.419 -2.788 0.139 0.803 C2 C8 #12 C7 1 37 37 0 123.158 120.419 2.739 0.130 0.803 C3 C8 #12 C7 37 37 37 0 119.134 119.977 -0.843 0.010 0.669 TOTAL ANGLE STRAIN ENERGY = 4.1359 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 C1 #1 C7 18 1 37 0 112.567 8.177 0.013 0.137 0.500 C7 C1 #1 S1 37 1 18 0 112.567 8.177 0.025 0.152 0.300 S1 C1 #1 H1 18 1 5 0 106.523 -0.332 0.013 -0.002 0.218 H1 C1 #1 S1 5 1 18 0 106.523 -0.332 0.002 0.000 0.121 S1 C1 #1 H2 18 1 5 0 107.314 0.459 0.013 0.003 0.218 H2 C1 #1 S1 5 1 18 0 107.314 0.459 0.002 0.000 0.121 C7 C1 #1 H1 37 1 5 0 111.185 1.694 0.025 0.030 0.287 H1 C1 #1 C7 5 1 37 0 111.185 1.694 0.002 0.001 0.074 C7 C1 #1 H2 37 1 5 0 109.476 -0.015 0.025 0.000 0.287 H2 C1 #1 C7 5 1 37 0 109.476 -0.015 0.002 0.000 0.074 H1 C1 #1 H2 5 1 5 0 109.650 0.814 0.002 0.000 0.115 H2 C1 #1 H1 5 1 5 0 109.650 0.814 0.002 0.000 0.115 C1 S1 #2 O1 1 18 32 0 108.160 1.094 0.013 -0.003 -0.091 O1 S1 #2 C1 32 18 1 0 108.160 1.094 -0.003 -0.003 0.390 C1 S1 #2 O2 1 18 32 0 109.573 2.507 0.013 -0.008 -0.091 O2 S1 #2 C1 32 18 1 0 109.573 2.507 -0.004 -0.009 0.390 C1 S1 #2 N1 1 18 43 0 101.718 3.704 0.013 -0.001 -0.008 N1 S1 #2 C1 43 18 1 0 101.718 3.704 -0.034 -0.190 0.607 O1 S1 #2 O2 32 18 32 0 121.460 0.536 -0.003 -0.002 0.404 O2 S1 #2 O1 32 18 32 0 121.460 0.536 -0.004 -0.002 0.404 O1 S1 #2 N1 32 18 43 0 105.999 -2.549 -0.003 0.007 0.384 N1 S1 #2 O1 43 18 32 0 105.999 -2.549 -0.034 0.061 0.281 O2 S1 #2 N1 32 18 43 0 108.107 -0.441 -0.004 0.002 0.384 N1 S1 #2 O2 43 18 32 0 108.107 -0.441 -0.034 0.010 0.281 S1 N1 #5 C2 18 43 1 0 114.359 -0.652 -0.034 0.028 0.500 C2 N1 #5 S1 1 43 18 0 114.359 -0.652 -0.012 0.006 0.300 S1 N1 #5 H3 18 43 28 0 112.596 -4.285 -0.034 0.127 0.350 H3 N1 #5 S1 28 43 18 0 112.596 -4.285 -0.009 0.005 0.050 C2 N1 #5 H3 1 43 28 0 115.802 2.063 -0.012 -0.019 0.300 H3 N1 #5 C2 28 43 1 0 115.802 2.063 -0.009 -0.005 0.100 N1 C2 #6 C8 43 1 37 0 114.156 2.678 -0.012 -0.025 0.300 C8 C2 #6 N1 37 1 43 0 114.156 2.678 0.025 0.050 0.300 N1 C2 #6 H4 43 1 5 0 109.514 0.431 -0.012 -0.004 0.300 H4 C2 #6 N1 5 1 43 0 109.514 0.431 0.003 0.000 0.100 N1 C2 #6 H5 43 1 5 0 107.034 -2.049 -0.012 0.019 0.300 H5 C2 #6 N1 5 1 43 0 107.034 -2.049 0.004 -0.002 0.100 C8 C2 #6 H4 37 1 5 0 109.393 -0.098 0.025 -0.002 0.287 H4 C2 #6 C8 5 1 37 0 109.393 -0.098 0.003 0.000 0.074 C8 C2 #6 H5 37 1 5 0 109.078 -0.413 0.025 -0.007 0.287 H5 C2 #6 C8 5 1 37 0 109.078 -0.413 0.004 0.000 0.074 H4 C2 #6 H5 5 1 5 0 107.434 -1.402 0.003 -0.001 0.115 H5 C2 #6 H4 5 1 5 0 107.434 -1.402 0.004 -0.002 0.115 C4 C3 #7 C8 37 37 37 0 121.127 1.150 0.020 -0.024 -0.411 C8 C3 #7 C4 37 37 37 0 121.127 1.150 0.034 -0.040 -0.411 C4 C3 #7 H6 37 37 5 0 118.639 -1.932 0.020 -0.024 0.250 H6 C3 #7 C4 5 37 37 0 118.639 -1.932 0.005 -0.007 0.279 C8 C3 #7 H6 37 37 5 0 120.234 -0.337 0.034 -0.007 0.250 H6 C3 #7 C8 5 37 37 0 120.234 -0.337 0.005 -0.001 0.279 C3 C4 #8 C5 37 37 37 0 119.813 -0.164 0.020 0.003 -0.411 C5 C4 #8 C3 37 37 37 0 119.813 -0.164 0.015 0.003 -0.411 C3 C4 #8 H7 37 37 5 0 120.108 -0.463 0.020 -0.006 0.250 H7 C4 #8 C3 5 37 37 0 120.108 -0.463 0.003 -0.001 0.279 C5 C4 #8 H7 37 37 5 0 120.079 -0.492 0.015 -0.005 0.250 H7 C4 #8 C5 5 37 37 0 120.079 -0.492 0.003 -0.001 0.279 C4 C5 #9 C6 37 37 37 0 119.843 -0.134 0.015 0.002 -0.411 C6 C5 #9 C4 37 37 37 0 119.843 -0.134 0.020 0.003 -0.411 C4 C5 #9 H8 37 37 5 0 120.077 -0.494 0.015 -0.005 0.250 H8 C5 #9 C4 5 37 37 0 120.077 -0.494 0.003 -0.001 0.279 C6 C5 #9 H8 37 37 5 0 120.080 -0.491 0.020 -0.006 0.250 H8 C5 #9 C6 5 37 37 0 120.080 -0.491 0.003 -0.001 0.279 C5 C6 #10 C7 37 37 37 0 121.204 1.227 0.020 -0.025 -0.411 C7 C6 #10 C5 37 37 37 0 121.204 1.227 0.035 -0.044 -0.411 C5 C6 #10 H9 37 37 5 0 118.529 -2.042 0.020 -0.026 0.250 H9 C6 #10 C5 5 37 37 0 118.529 -2.042 0.005 -0.008 0.279 C7 C6 #10 H9 37 37 5 0 120.267 -0.304 0.035 -0.007 0.250 H9 C6 #10 C7 5 37 37 0 120.267 -0.304 0.005 -0.001 0.279 C1 C7 #11 C6 1 37 37 0 116.841 -3.578 0.025 -0.108 0.485 C6 C7 #11 C1 37 37 1 0 116.841 -3.578 0.035 -0.097 0.311 C1 C7 #11 C8 1 37 37 0 124.225 3.806 0.025 0.115 0.485 C8 C7 #11 C1 37 37 1 0 124.225 3.806 0.036 0.107 0.311 C6 C7 #11 C8 37 37 37 0 118.859 -1.118 0.035 0.040 -0.411 C8 C7 #11 C6 37 37 37 0 118.859 -1.118 0.036 0.041 -0.411 C2 C8 #12 C3 1 37 37 0 117.631 -2.788 0.025 -0.083 0.485 C3 C8 #12 C2 37 37 1 0 117.631 -2.788 0.034 -0.074 0.311 C2 C8 #12 C7 1 37 37 0 123.158 2.739 0.025 0.082 0.485 C7 C8 #12 C2 37 37 1 0 123.158 2.739 0.036 0.077 0.311 C3 C8 #12 C7 37 37 37 0 119.134 -0.843 0.034 0.029 -0.411 C7 C8 #12 C3 37 37 37 0 119.134 -0.843 0.036 0.031 -0.411 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2827 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 C2 H3 #15 18 43 1 28 40.837 0.000 0.000 S1 N1 H3 C2 #6 18 43 28 1 -40.182 0.000 0.000 C2 N1 H3 S1 #2 1 43 28 18 41.426 0.000 0.000 C4 C3 C8 H6 #18 37 37 37 5 0.235 0.000 0.015 C4 C3 H6 C8 #12 37 37 5 37 -0.229 0.000 0.015 C8 C3 H6 C4 #8 37 37 5 37 0.233 0.000 0.015 C3 C4 C5 H7 #19 37 37 37 5 -0.219 0.000 0.015 C3 C4 H7 C5 #9 37 37 5 37 0.220 0.000 0.015 C5 C4 H7 C3 #7 37 37 5 37 -0.220 0.000 0.015 C4 C5 C6 H8 #20 37 37 37 5 -0.163 0.000 0.015 C4 C5 H8 C6 #10 37 37 5 37 0.164 0.000 0.015 C6 C5 H8 C4 #8 37 37 5 37 -0.164 0.000 0.015 C5 C6 C7 H9 #21 37 37 37 5 -0.148 0.000 0.015 C5 C6 H9 C7 #11 37 37 5 37 0.144 0.000 0.015 C7 C6 H9 C5 #9 37 37 5 37 -0.147 0.000 0.015 C1 C7 C6 C8 #12 1 37 37 37 2.648 0.006 0.040 C1 C7 C8 C6 #10 1 37 37 37 -2.857 0.007 0.040 C6 C7 C8 C1 #1 37 37 37 1 2.697 0.006 0.040 C2 C8 C3 C7 #11 1 37 37 37 2.691 0.006 0.040 C2 C8 C7 C3 #7 1 37 37 37 -2.848 0.007 0.040 C3 C8 C7 C2 #6 37 37 37 1 2.729 0.007 0.040 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0398 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 S1 #2 N1 #5 C2 1 18 43 1 0 60.821 -1.047 -0.914 -0.482 0.179 C1 S1 #2 N1 #5 H3 1 18 43 28 0 -74.085 -2.663 -1.508 -1.816 -0.175 C1 C7 #11 C6 #10 C5 1 37 37 37 0 -178.218 0.007 0.000 7.000 0.000 C1 C7 #11 C6 #10 H9 1 37 37 5 0 1.953 0.008 0.000 7.000 0.000 C1 C7 #11 C8 #12 C2 1 37 37 1 0 -4.767 0.048 0.000 7.000 0.000 C1 C7 #11 C8 #12 C3 1 37 37 37 0 178.494 0.005 0.000 7.000 0.000 S1 C1 #1 C7 #11 C6 18 1 37 37 0 -165.167 0.029 0.000 0.000 0.200 S1 C1 #1 C7 #11 C8 18 1 37 37 0 18.035 0.159 0.000 0.000 0.200 S1 N1 #5 C2 #6 C8 18 43 1 37 0 -52.787 0.005 0.000 0.000 0.150 S1 N1 #5 C2 #6 H4 18 43 1 5 0 70.240 -0.574 0.357 -0.918 0.000 S1 N1 #5 C2 #6 H5 18 43 1 5 0 -173.590 -0.010 0.357 -0.918 0.000 O1 S1 #2 C1 #1 C7 32 18 1 37 0 -152.773 0.043 0.000 0.000 0.100 O1 S1 #2 C1 #1 H1 32 18 1 5 0 85.121 0.726 0.000 0.585 0.388 O1 S1 #2 C1 #1 H2 32 18 1 5 0 -32.259 0.338 0.000 0.585 0.388 O1 S1 #2 N1 #5 C2 32 18 43 1 0 173.812 0.059 1.588 1.499 1.410 O1 S1 #2 N1 #5 H3 32 18 43 28 0 38.907 0.604 0.528 0.342 0.000 O2 S1 #2 C1 #1 C7 32 18 1 37 0 72.835 0.011 0.000 0.000 0.100 O2 S1 #2 C1 #1 H1 32 18 1 5 0 -49.271 0.366 0.000 0.585 0.388 O2 S1 #2 C1 #1 H2 32 18 1 5 0 -166.651 0.077 0.000 0.585 0.388 O2 S1 #2 N1 #5 C2 32 18 43 1 0 -54.507 2.278 1.588 1.499 1.410 O2 S1 #2 N1 #5 H3 32 18 43 28 0 170.588 0.013 0.528 0.342 0.000 N1 S1 #2 C1 #1 C7 43 18 1 37 0 -41.409 0.022 0.000 0.000 0.100 N1 S1 #2 C1 #1 H1 43 18 1 5 0 -163.515 -0.012 0.000 -0.412 0.121 N1 S1 #2 C1 #1 H2 43 18 1 5 0 79.104 -0.369 0.000 -0.412 0.121 N1 C2 #6 C8 #12 C3 43 1 37 37 0 -161.952 0.041 0.000 0.000 0.200 N1 C2 #6 C8 #12 C7 43 1 37 37 0 21.263 0.144 0.000 0.000 0.200 C2 C8 #12 C3 #7 C4 1 37 37 37 0 -178.253 0.007 0.000 7.000 0.000 C2 C8 #12 C3 #7 H6 1 37 37 5 0 1.475 0.005 0.000 7.000 0.000 C2 C8 #12 C7 #11 C6 1 37 37 37 0 178.496 0.005 0.000 7.000 0.000 C3 C4 #8 C5 #9 C6 37 37 37 37 0 0.222 0.000 0.000 7.000 0.000 C3 C4 #8 C5 #9 H8 37 37 37 5 0 -179.967 0.000 0.000 7.000 0.000 C3 C8 #12 C2 #6 H4 37 37 1 5 0 74.955 -0.335 0.000 -0.420 0.391 C3 C8 #12 C2 #6 H5 37 37 1 5 0 -42.293 -0.112 0.000 -0.420 0.391 C3 C8 #12 C7 #11 C6 37 37 37 37 0 1.757 0.007 0.000 7.000 0.000 C4 C3 #7 C8 #12 C7 37 37 37 37 0 -1.333 0.004 0.000 7.000 0.000 C4 C5 #9 C6 #10 C7 37 37 37 37 0 0.244 0.000 0.000 7.000 0.000 C4 C5 #9 C6 #10 H9 37 37 37 5 0 -179.925 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 C8 37 37 37 37 0 0.332 0.000 0.000 7.000 0.000 C5 C4 #8 C3 #7 H6 37 37 37 5 0 -179.400 0.001 0.000 7.000 0.000 C5 C6 #10 C7 #11 C8 37 37 37 37 0 -1.242 0.003 0.000 7.000 0.000 C6 C5 #9 C4 #8 H7 37 37 37 5 0 -179.525 0.000 0.000 7.000 0.000 C6 C7 #11 C1 #1 H1 37 37 1 5 0 -45.736 -0.163 0.000 -0.420 0.391 C6 C7 #11 C1 #1 H2 37 37 1 5 0 75.570 -0.332 0.000 -0.420 0.391 C7 C6 #10 C5 #9 H8 37 37 37 5 0 -179.568 0.000 0.000 7.000 0.000 C7 C8 #12 C2 #6 H4 37 37 1 5 0 -101.830 -0.093 0.000 -0.420 0.391 C7 C8 #12 C2 #6 H5 37 37 1 5 0 140.922 0.118 0.000 -0.420 0.391 C7 C8 #12 C3 #7 H6 37 37 37 5 0 178.394 0.005 0.000 7.000 0.000 C8 C2 #6 N1 #5 H3 37 1 43 28 0 80.634 0.040 0.000 0.000 0.150 C8 C3 #7 C4 #8 H7 37 37 37 5 0 -179.921 0.000 0.000 7.000 0.000 C8 C7 #11 C1 #1 H1 37 37 1 5 0 137.467 0.123 0.000 -0.420 0.391 C8 C7 #11 C1 #1 H2 37 37 1 5 0 -101.227 -0.100 0.000 -0.420 0.391 C8 C7 #11 C6 #10 H9 37 37 37 5 0 178.930 0.002 0.000 7.000 0.000 H3 N1 #5 C2 #6 H4 28 43 1 5 0 -156.338 0.167 -0.249 0.382 0.343 H3 N1 #5 C2 #6 H5 28 43 1 5 0 -40.168 0.024 -0.249 0.382 0.343 H6 C3 #7 C4 #8 H7 5 37 37 5 0 0.347 0.000 0.000 7.000 0.000 H7 C4 #8 C5 #9 H8 5 37 37 5 0 0.286 0.000 0.000 7.000 0.000 H8 C5 #9 C6 #10 H9 5 37 37 5 0 0.264 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.3198 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -32.176 19.270 39.715 -20.444 -51.446 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C2 #6 C1 #1 3.088 0.560 1.217 -0.657 9.855 3.938 0.068 C2 #6 O1 #3 3.814 -0.069 0.065 -0.134 -20.912 3.795 0.069 C2 #6 O2 #4 2.996 0.511 1.151 -0.640 -26.530 3.795 0.069 C3 #7 C1 #1 3.849 -0.056 0.137 -0.193 -2.383 4.075 0.067 C3 #7 S1 #2 4.455 -0.109 0.045 -0.155 -14.735 4.100 0.133 C3 #7 N1 #5 3.756 -0.046 0.178 -0.224 8.967 4.055 0.068 C4 #8 C1 #1 4.322 -0.059 0.031 -0.090 -2.833 4.075 0.067 C4 #8 C2 #6 3.796 -0.049 0.162 -0.211 -4.849 4.075 0.067 C5 #9 C1 #1 3.790 -0.048 0.165 -0.213 -2.419 4.075 0.067 C5 #9 C2 #6 4.320 -0.059 0.031 -0.091 -5.690 4.075 0.067 C6 #10 S1 #2 4.040 -0.133 0.161 -0.294 -12.172 4.100 0.133 C6 #10 O2 #4 4.469 -0.045 0.013 -0.058 7.164 3.955 0.064 C6 #10 N1 #5 4.318 -0.060 0.030 -0.090 10.420 4.055 0.068 C6 #10 C2 #6 3.840 -0.055 0.141 -0.196 -4.794 4.075 0.067 C6 #10 C3 #7 2.775 4.234 6.169 -1.935 1.983 4.193 0.068 C7 #11 O1 #3 3.896 -0.064 0.078 -0.142 5.887 3.955 0.064 C7 #11 O2 #4 3.286 0.182 0.610 -0.429 6.963 3.955 0.064 C7 #11 N1 #5 2.920 1.748 2.883 -1.135 10.995 4.055 0.068 C7 #11 C4 #8 2.815 3.690 5.459 -1.769 1.871 4.193 0.068 C8 #12 S1 #2 3.059 2.229 4.007 -1.778 -15.323 4.100 0.133 C8 #12 O1 #3 4.327 -0.051 0.020 -0.071 7.077 3.955 0.064 C8 #12 O2 #4 3.454 0.033 0.344 -0.311 8.840 3.955 0.064 C8 #12 C5 #9 2.812 3.730 5.511 -1.781 1.873 4.193 0.068 H1 #13 O1 #3 3.039 -0.011 0.124 -0.135 0.000 3.368 0.034 H1 #13 O2 #4 2.785 0.108 0.346 -0.237 0.000 3.368 0.034 H1 #13 N1 #5 3.611 -0.029 0.025 -0.054 0.000 3.563 0.030 H1 #13 C5 #9 4.059 -0.021 0.010 -0.032 0.000 3.793 0.025 H1 #13 C6 #10 2.701 0.719 1.160 -0.441 0.000 3.793 0.025 H1 #13 C8 #12 3.382 -0.002 0.102 -0.104 0.000 3.793 0.025 H2 #14 O1 #3 2.668 0.242 0.554 -0.313 0.000 3.368 0.034 H2 #14 O2 #4 3.530 -0.032 0.019 -0.051 0.000 3.368 0.034 H2 #14 N1 #5 3.025 0.048 0.221 -0.172 0.000 3.563 0.030 H2 #14 C2 #6 3.638 -0.028 0.024 -0.052 0.000 3.599 0.028 H2 #14 C6 #10 2.882 0.321 0.612 -0.291 0.000 3.793 0.025 H2 #14 C8 #12 3.165 0.063 0.222 -0.160 0.000 3.793 0.025 H3 #15 C1 #1 2.991 -0.016 0.103 -0.120 8.555 3.276 0.033 H3 #15 C7 #11 3.289 -0.030 0.048 -0.078 -5.995 3.403 0.031 H3 #15 C8 #12 2.947 0.025 0.184 -0.160 -5.008 3.403 0.031 H3 #15 H2 #14 2.956 -0.019 0.010 -0.029 0.000 2.792 0.021 H4 #16 C1 #1 3.644 -0.028 0.024 -0.052 0.000 3.599 0.028 H4 #16 S1 #2 2.944 0.269 0.701 -0.432 0.000 3.643 0.054 H4 #16 O2 #4 2.756 0.134 0.387 -0.253 0.000 3.368 0.034 H4 #16 C3 #7 2.888 0.312 0.599 -0.287 0.000 3.793 0.025 H4 #16 C7 #11 3.156 0.067 0.229 -0.162 0.000 3.793 0.025 H5 #17 S1 #2 3.568 -0.054 0.071 -0.124 0.000 3.643 0.054 H5 #17 C3 #7 2.660 0.850 1.336 -0.485 0.000 3.793 0.025 H5 #17 C4 #8 4.021 -0.022 0.012 -0.034 0.000 3.793 0.025 H5 #17 C7 #11 3.367 0.001 0.108 -0.107 0.000 3.793 0.025 H5 #17 H3 #15 2.328 0.055 0.193 -0.138 0.000 2.792 0.021 H6 #18 C2 #6 2.686 0.465 0.838 -0.373 6.815 3.599 0.028 H6 #18 C5 #9 3.386 -0.002 0.101 -0.103 -1.631 3.793 0.025 H6 #18 C6 #10 3.864 -0.024 0.019 -0.043 -1.909 3.793 0.025 H6 #18 C7 #11 3.421 -0.007 0.089 -0.096 -1.545 3.793 0.025 H6 #18 H4 #16 2.908 -0.021 0.028 -0.050 0.000 2.970 0.022 H6 #18 H5 #17 2.489 0.050 0.186 -0.136 0.000 2.970 0.022 H7 #19 C6 #10 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H7 #19 C7 #11 3.902 -0.024 0.017 -0.041 -1.809 3.793 0.025 H7 #19 C8 #12 3.423 -0.007 0.089 -0.096 -1.544 3.793 0.025 H7 #19 H6 #18 2.461 0.065 0.211 -0.146 2.232 2.970 0.022 H8 #20 C3 #7 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H8 #20 C7 #11 3.424 -0.008 0.088 -0.096 -1.543 3.793 0.025 H8 #20 C8 #12 3.899 -0.024 0.017 -0.041 -1.810 3.793 0.025 H8 #20 H7 #19 2.478 0.055 0.195 -0.140 2.216 2.970 0.022 H9 #21 C1 #1 2.671 0.500 0.886 -0.386 3.414 3.599 0.028 H9 #21 C3 #7 3.865 -0.024 0.019 -0.043 -1.909 3.793 0.025 H9 #21 C4 #8 3.385 -0.002 0.101 -0.103 -1.631 3.793 0.025 H9 #21 C8 #12 3.420 -0.007 0.090 -0.097 -1.545 3.793 0.025 H9 #21 H1 #13 2.535 0.030 0.151 -0.121 0.000 2.970 0.022 H9 #21 H2 #14 2.901 -0.021 0.029 -0.050 0.000 2.970 0.022 H9 #21 H8 #20 2.459 0.066 0.213 -0.147 2.233 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-(2,2-DIBROMO-1-PHENYLCYCLOPROPYL)ETHANOIC ACID (AT -140 D 981051422 New Structure Name/Conformational Index: VOFBOH RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR BR2 #2 BR O1 #3 OC=O O2 #4 O=CO C1 #5 CR3R C2 #6 CR3R C3 #7 CR3R C4 #8 CR C5 #9 COO C6 #10 CB C7 #11 CB C8 #12 CB C9 #13 CB C10 #14 CB C11 #15 CB H1 #16 HC H2 #17 HC H3 #18 HC H4 #19 HC H5 #20 HC H6 #21 HC H7 #22 HC H8 #23 HC H9 #24 HC H10 #25 HOCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 BR2 #2 13 O1 #3 6 O2 #4 7 C1 #5 22 C2 #6 22 C3 #7 22 C4 #8 1 C5 #9 3 C6 #10 37 C7 #11 37 C8 #12 37 C9 #13 37 C10 #14 37 C11 #15 37 H1 #16 5 H2 #17 5 H3 #18 5 H4 #19 5 H5 #20 5 H6 #21 5 H7 #22 5 H8 #23 5 H9 #24 5 H10 #25 24 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 BR2 #2 0.000 O1 #3 0.000 O2 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 C5 #9 0.000 C6 #10 0.000 C7 #11 0.000 C8 #12 0.000 C9 #13 0.000 C10 #14 0.000 C11 #15 0.000 H1 #16 0.000 H2 #17 0.000 H3 #18 0.000 H4 #19 0.000 H5 #20 0.000 H6 #21 0.000 H7 #22 0.000 H8 #23 0.000 H9 #24 0.000 H10 #25 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.143 BR2 #2 -0.143 O1 #3 -0.650 O2 #4 -0.570 C1 #5 0.286 C2 #6 -0.063 C3 #7 -0.200 C4 #8 0.156 C5 #9 0.659 C6 #10 -0.032 C7 #11 -0.150 C8 #12 -0.150 C9 #13 -0.150 C10 #14 -0.150 C11 #15 -0.150 H1 #16 0.100 H2 #17 0.100 H3 #18 0.000 H4 #19 0.000 H5 #20 0.150 H6 #21 0.150 H7 #22 0.150 H8 #23 0.150 H9 #24 0.150 H10 #25 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 7.85018 Bond Stretching 3.88624 Angle Bending 4.73991 Out-of-Plane Bending 0.08877 Stretch-Bend -0.86010 Bond Torsion Rotatable Bonds 1.14315 Ring Bonds 4.96539 Total Torsion 6.10854 Nonbonded vdW Repulsion 51.42369 vdW Attraction -30.29082 Net vdW 21.13286 Electrostatic -27.24604 RMS gradient = 3.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C1 #5 13 22 0 1.913 1.902 0.011 0.023 2.928 BR2 #2 C1 #5 13 22 0 1.920 1.902 0.018 0.065 2.928 O1 #3 C5 #9 6 3 0 1.348 1.355 -0.007 0.018 5.801 O1 #3 H10 #25 6 24 0 0.980 0.981 -0.001 0.000 7.403 O2 #4 C5 #9 7 3 0 1.220 1.222 -0.002 0.004 12.950 C1 #5 C2 #6 22 22 0 1.536 1.499 0.037 0.365 3.969 C1 #5 C3 #7 22 22 0 1.500 1.499 0.001 0.000 3.969 C2 #6 C3 #7 22 22 0 1.521 1.499 0.022 0.136 3.969 C2 #6 C4 #8 22 1 0 1.528 1.482 0.046 0.599 4.286 C2 #6 C6 #10 22 37 0 1.534 1.471 0.063 1.118 4.481 C3 #7 H1 #16 22 5 0 1.085 1.082 0.003 0.003 5.191 C3 #7 H2 #17 22 5 0 1.085 1.082 0.003 0.003 5.191 C4 #8 C5 #9 1 3 0 1.508 1.492 0.016 0.076 4.190 C4 #8 H3 #18 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #8 H4 #19 1 5 0 1.097 1.093 0.004 0.005 4.766 C6 #10 C7 #11 37 37 0 1.406 1.374 0.032 0.383 5.573 C6 #10 C11 #15 37 37 0 1.407 1.374 0.033 0.419 5.573 C7 #11 C8 #12 37 37 0 1.397 1.374 0.023 0.209 5.573 C7 #11 H5 #20 37 5 0 1.089 1.084 0.005 0.009 5.306 C8 #12 C9 #13 37 37 0 1.391 1.374 0.017 0.115 5.573 C8 #12 H6 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #13 C10 #14 37 37 0 1.391 1.374 0.017 0.114 5.573 C9 #13 H7 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #14 C11 #15 37 37 0 1.397 1.374 0.023 0.205 5.573 C10 #14 H8 #23 37 5 0 1.087 1.084 0.003 0.003 5.306 C11 #15 H9 #24 37 5 0 1.088 1.084 0.004 0.007 5.306 TOTAL BOND STRAIN ENERGY = 3.8862 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C5 O1 #3 H10 3 6 24 0 104.020 111.948 -7.928 0.848 0.583 BR1 C1 #5 BR2 13 22 13 0 110.462 113.473 -3.011 0.220 1.085 BR1 C1 #5 C2 13 22 22 0 121.263 117.606 3.657 0.259 0.908 BR1 C1 #5 C3 13 22 22 0 118.133 117.606 0.527 0.006 0.908 BR2 C1 #5 C2 13 22 22 0 122.075 117.606 4.469 0.385 0.908 BR2 C1 #5 C3 13 22 22 0 115.948 117.606 -1.658 0.055 0.908 C2 C1 #5 C3 22 22 22 3 60.132 60.000 0.132 0.000 0.171 C1 C2 #6 C3 22 22 22 3 58.755 60.000 -1.245 0.006 0.171 C1 C2 #6 C4 22 22 1 0 120.259 118.246 2.013 0.076 0.871 C1 C2 #6 C6 22 22 37 0 118.541 120.135 -1.594 0.048 0.847 C3 C2 #6 C4 22 22 1 0 116.480 118.246 -1.766 0.060 0.871 C3 C2 #6 C6 22 22 37 0 119.603 120.135 -0.532 0.005 0.847 C4 C2 #6 C6 1 22 37 0 113.031 118.041 -5.010 0.502 0.882 C1 C3 #7 C2 22 22 22 3 61.113 60.000 1.113 0.005 0.171 C1 C3 #7 H1 22 22 5 0 118.636 117.875 0.761 0.007 0.583 C1 C3 #7 H2 22 22 5 0 118.846 117.875 0.971 0.012 0.583 C2 C3 #7 H1 22 22 5 0 118.895 117.875 1.020 0.013 0.583 C2 C3 #7 H2 22 22 5 0 118.465 117.875 0.590 0.004 0.583 H1 C3 #7 H2 5 22 5 0 112.185 114.938 -2.753 0.041 0.242 C2 C4 #8 C5 22 1 3 0 113.521 110.522 2.999 0.193 0.999 C2 C4 #8 H3 22 1 5 0 112.211 110.380 1.831 0.045 0.618 C2 C4 #8 H4 22 1 5 0 108.743 110.380 -1.637 0.037 0.618 C5 C4 #8 H3 3 1 5 0 105.593 108.385 -2.792 0.113 0.650 C5 C4 #8 H4 3 1 5 0 108.992 108.385 0.607 0.005 0.650 H3 C4 #8 H4 5 1 5 0 107.569 108.836 -1.267 0.018 0.516 O1 C5 #9 O2 6 3 7 0 120.323 124.425 -4.102 0.438 1.155 O1 C5 #9 C4 6 3 1 0 112.304 109.716 2.588 0.150 1.043 O2 C5 #9 C4 7 3 1 0 127.285 124.410 2.875 0.167 0.938 C2 C6 #10 C7 22 37 37 0 121.921 125.777 -3.856 0.269 0.805 C2 C6 #10 C11 22 37 37 0 120.949 125.777 -4.828 0.425 0.805 C7 C6 #10 C11 37 37 37 0 117.102 119.977 -2.875 0.124 0.669 C6 C7 #11 C8 37 37 37 0 121.559 119.977 1.582 0.036 0.669 C6 C7 #11 H5 37 37 5 0 119.757 120.571 -0.814 0.008 0.563 C8 C7 #11 H5 37 37 5 0 118.681 120.571 -1.890 0.045 0.563 C7 C8 #12 C9 37 37 37 0 120.040 119.977 0.063 0.000 0.669 C7 C8 #12 H6 37 37 5 0 119.850 120.571 -0.721 0.006 0.563 C9 C8 #12 H6 37 37 5 0 120.109 120.571 -0.462 0.003 0.563 C8 C9 #13 C10 37 37 37 0 119.717 119.977 -0.260 0.001 0.669 C8 C9 #13 H7 37 37 5 0 120.124 120.571 -0.447 0.002 0.563 C10 C9 #13 H7 37 37 5 0 120.159 120.571 -0.412 0.002 0.563 C9 C10 #14 C11 37 37 37 0 119.993 119.977 0.016 0.000 0.669 C9 C10 #14 H8 37 37 5 0 120.050 120.571 -0.521 0.003 0.563 C11 C10 #14 H8 37 37 5 0 119.957 120.571 -0.614 0.005 0.563 C6 C11 #15 C10 37 37 37 0 121.581 119.977 1.604 0.037 0.669 C6 C11 #15 H9 37 37 5 0 119.700 120.571 -0.871 0.009 0.563 C10 C11 #15 H9 37 37 5 0 118.718 120.571 -1.853 0.043 0.563 TOTAL ANGLE STRAIN ENERGY = 4.7399 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C5 O1 #3 H10 3 6 24 0 104.020 -7.928 -0.007 0.028 0.215 H10 O1 #3 C5 24 6 3 0 104.020 -7.928 -0.001 0.001 0.064 BR1 C1 #5 BR2 13 22 13 0 110.462 -3.011 0.011 -0.040 0.500 BR2 C1 #5 BR1 13 22 13 0 110.462 -3.011 0.018 -0.068 0.500 BR1 C1 #5 C2 13 22 22 0 121.263 3.657 0.011 0.049 0.500 C2 C1 #5 BR1 22 22 13 0 121.263 3.657 0.037 0.102 0.300 BR1 C1 #5 C3 13 22 22 0 118.133 0.527 0.011 0.007 0.500 C3 C1 #5 BR1 22 22 13 0 118.133 0.527 0.001 0.000 0.300 BR2 C1 #5 C2 13 22 22 0 122.075 4.469 0.018 0.100 0.500 C2 C1 #5 BR2 22 22 13 0 122.075 4.469 0.037 0.125 0.300 BR2 C1 #5 C3 13 22 22 0 115.948 -1.658 0.018 -0.037 0.500 C3 C1 #5 BR2 22 22 13 0 115.948 -1.658 0.001 -0.001 0.300 C1 C2 #6 C4 22 22 1 0 120.259 2.013 0.037 0.007 0.039 C4 C2 #6 C1 1 22 22 0 120.259 2.013 0.046 0.046 0.199 C1 C2 #6 C6 22 22 37 0 118.541 -1.594 0.037 -0.045 0.300 C6 C2 #6 C1 37 22 22 0 118.541 -1.594 0.063 -0.075 0.300 C3 C2 #6 C4 22 22 1 0 116.480 -1.766 0.022 -0.004 0.039 C4 C2 #6 C3 1 22 22 0 116.480 -1.766 0.046 -0.041 0.199 C3 C2 #6 C6 22 22 37 0 119.603 -0.532 0.022 -0.009 0.300 C6 C2 #6 C3 37 22 22 0 119.603 -0.532 0.063 -0.025 0.300 C4 C2 #6 C6 1 22 37 0 113.031 -5.010 0.046 -0.174 0.300 C6 C2 #6 C4 37 22 1 0 113.031 -5.010 0.063 -0.236 0.300 C1 C3 #7 H1 22 22 5 0 118.636 0.761 0.001 0.000 0.108 H1 C3 #7 C1 5 22 22 0 118.636 0.761 0.003 0.001 0.181 C1 C3 #7 H2 22 22 5 0 118.846 0.971 0.001 0.000 0.108 H2 C3 #7 C1 5 22 22 0 118.846 0.971 0.003 0.001 0.181 C2 C3 #7 H1 22 22 5 0 118.895 1.020 0.022 0.006 0.108 H1 C3 #7 C2 5 22 22 0 118.895 1.020 0.003 0.001 0.181 C2 C3 #7 H2 22 22 5 0 118.465 0.590 0.022 0.004 0.108 H2 C3 #7 C2 5 22 22 0 118.465 0.590 0.003 0.001 0.181 H1 C3 #7 H2 5 22 5 0 112.185 -2.753 0.003 -0.005 0.254 H2 C3 #7 H1 5 22 5 0 112.185 -2.753 0.003 -0.005 0.254 C2 C4 #8 C5 22 1 3 0 113.521 2.999 0.046 0.104 0.300 C5 C4 #8 C2 3 1 22 0 113.521 2.999 0.016 0.037 0.300 C2 C4 #8 H3 22 1 5 0 112.211 1.831 0.046 0.057 0.267 H3 C4 #8 C2 5 1 22 0 112.211 1.831 0.002 0.000 0.055 C2 C4 #8 H4 22 1 5 0 108.743 -1.637 0.046 -0.051 0.267 H4 C4 #8 C2 5 1 22 0 108.743 -1.637 0.004 -0.001 0.055 C5 C4 #8 H3 3 1 5 0 105.593 -2.792 0.016 -0.018 0.157 H3 C4 #8 C5 5 1 3 0 105.593 -2.792 0.002 -0.001 0.115 C5 C4 #8 H4 3 1 5 0 108.992 0.607 0.016 0.004 0.157 H4 C4 #8 C5 5 1 3 0 108.992 0.607 0.004 0.001 0.115 H3 C4 #8 H4 5 1 5 0 107.569 -1.267 0.002 -0.001 0.115 H4 C4 #8 H3 5 1 5 0 107.569 -1.267 0.004 -0.001 0.115 O1 C5 #9 O2 6 3 7 0 120.323 -4.102 -0.007 0.034 0.494 O2 C5 #9 O1 7 3 6 0 120.323 -4.102 -0.002 0.012 0.578 O1 C5 #9 C4 6 3 1 0 112.304 2.588 -0.007 -0.031 0.732 C4 C5 #9 O1 1 3 6 0 112.304 2.588 0.016 0.035 0.338 O2 C5 #9 C4 7 3 1 0 127.285 2.875 -0.002 -0.012 0.856 C4 C5 #9 O2 1 3 7 0 127.285 2.875 0.016 0.018 0.154 C2 C6 #10 C7 22 37 37 0 121.921 -3.856 0.063 -0.182 0.300 C7 C6 #10 C2 37 37 22 0 121.921 -3.856 0.032 -0.093 0.300 C2 C6 #10 C11 22 37 37 0 120.949 -4.828 0.063 -0.228 0.300 C11 C6 #10 C2 37 37 22 0 120.949 -4.828 0.033 -0.122 0.300 C7 C6 #10 C11 37 37 37 0 117.102 -2.875 0.032 0.095 -0.411 C11 C6 #10 C7 37 37 37 0 117.102 -2.875 0.033 0.099 -0.411 C6 C7 #11 C8 37 37 37 0 121.559 1.582 0.032 -0.052 -0.411 C8 C7 #11 C6 37 37 37 0 121.559 1.582 0.023 -0.038 -0.411 C6 C7 #11 H5 37 37 5 0 119.757 -0.814 0.032 -0.016 0.250 H5 C7 #11 C6 5 37 37 0 119.757 -0.814 0.005 -0.003 0.279 C8 C7 #11 H5 37 37 5 0 118.681 -1.890 0.023 -0.028 0.250 H5 C7 #11 C8 5 37 37 0 118.681 -1.890 0.005 -0.006 0.279 C7 C8 #12 C9 37 37 37 0 120.040 0.063 0.023 -0.002 -0.411 C9 C8 #12 C7 37 37 37 0 120.040 0.063 0.017 -0.001 -0.411 C7 C8 #12 H6 37 37 5 0 119.850 -0.721 0.023 -0.011 0.250 H6 C8 #12 C7 5 37 37 0 119.850 -0.721 0.003 -0.001 0.279 C9 C8 #12 H6 37 37 5 0 120.109 -0.462 0.017 -0.005 0.250 H6 C8 #12 C9 5 37 37 0 120.109 -0.462 0.003 -0.001 0.279 C8 C9 #13 C10 37 37 37 0 119.717 -0.260 0.017 0.005 -0.411 C10 C9 #13 C8 37 37 37 0 119.717 -0.260 0.017 0.005 -0.411 C8 C9 #13 H7 37 37 5 0 120.124 -0.447 0.017 -0.005 0.250 H7 C9 #13 C8 5 37 37 0 120.124 -0.447 0.003 -0.001 0.279 C10 C9 #13 H7 37 37 5 0 120.159 -0.412 0.017 -0.004 0.250 H7 C9 #13 C10 5 37 37 0 120.159 -0.412 0.003 -0.001 0.279 C9 C10 #14 C11 37 37 37 0 119.993 0.016 0.017 0.000 -0.411 C11 C10 #14 C9 37 37 37 0 119.993 0.016 0.023 0.000 -0.411 C9 C10 #14 H8 37 37 5 0 120.050 -0.521 0.017 -0.006 0.250 H8 C10 #14 C9 5 37 37 0 120.050 -0.521 0.003 -0.001 0.279 C11 C10 #14 H8 37 37 5 0 119.957 -0.614 0.023 -0.009 0.250 H8 C10 #14 C11 5 37 37 0 119.957 -0.614 0.003 -0.001 0.279 C6 C11 #15 C10 37 37 37 0 121.581 1.604 0.033 -0.055 -0.411 C10 C11 #15 C6 37 37 37 0 121.581 1.604 0.023 -0.038 -0.411 C6 C11 #15 H9 37 37 5 0 119.700 -0.871 0.033 -0.018 0.250 H9 C11 #15 C6 5 37 37 0 119.700 -0.871 0.004 -0.003 0.279 C10 C11 #15 H9 37 37 5 0 118.718 -1.853 0.023 -0.027 0.250 H9 C11 #15 C10 5 37 37 0 118.718 -1.853 0.004 -0.006 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.8601 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C5 O2 C4 #8 6 3 7 1 -2.945 0.027 0.141 O1 C5 C4 O2 #4 6 3 1 7 2.747 0.023 0.141 O2 C5 C4 O1 #3 7 3 1 6 -3.195 0.032 0.141 C2 C6 C7 C11 #15 22 37 37 37 1.719 0.002 0.035 C2 C6 C11 C7 #11 22 37 37 37 -1.701 0.002 0.035 C7 C6 C11 C2 #6 37 37 37 22 1.639 0.002 0.035 C6 C7 C8 H5 #20 37 37 37 5 -0.596 0.000 0.015 C6 C7 H5 C8 #12 37 37 5 37 0.585 0.000 0.015 C8 C7 H5 C6 #10 37 37 5 37 -0.579 0.000 0.015 C7 C8 C9 H6 #21 37 37 37 5 -0.181 0.000 0.015 C7 C8 H6 C9 #13 37 37 5 37 0.181 0.000 0.015 C9 C8 H6 C7 #11 37 37 5 37 -0.182 0.000 0.015 C8 C9 C10 H7 #22 37 37 37 5 -0.158 0.000 0.015 C8 C9 H7 C10 #14 37 37 5 37 0.159 0.000 0.015 C10 C9 H7 C8 #12 37 37 5 37 -0.159 0.000 0.015 C9 C10 C11 H8 #23 37 37 37 5 0.000 0.000 0.015 C9 C10 H8 C11 #15 37 37 5 37 0.000 0.000 0.015 C11 C10 H8 C9 #13 37 37 5 37 0.000 0.000 0.015 C6 C11 C10 H9 #24 37 37 37 5 -0.370 0.000 0.015 C6 C11 H9 C10 #14 37 37 5 37 0.363 0.000 0.015 C10 C11 H9 C6 #10 37 37 5 37 -0.360 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0888 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C1 #5 C2 #6 C3 13 22 22 22 0 106.706 0.209 0.000 0.000 0.236 BR1 C1 #5 C2 #6 C4 13 22 22 1 0 2.237 0.235 0.000 0.000 0.236 BR1 C1 #5 C2 #6 C6 13 22 22 37 0 -144.162 0.154 0.000 0.000 0.236 BR1 C1 #5 C3 #7 C2 13 22 22 22 0 -111.812 0.225 0.000 0.000 0.236 BR1 C1 #5 C3 #7 H1 13 22 22 5 0 139.070 0.182 0.000 0.000 0.236 BR1 C1 #5 C3 #7 H2 13 22 22 5 0 -3.296 0.234 0.000 0.000 0.236 BR2 C1 #5 C2 #6 C3 13 22 22 22 0 -103.626 0.195 0.000 0.000 0.236 BR2 C1 #5 C2 #6 C4 13 22 22 1 0 151.905 0.106 0.000 0.000 0.236 BR2 C1 #5 C2 #6 C6 13 22 22 37 0 5.506 0.231 0.000 0.000 0.236 BR2 C1 #5 C3 #7 C2 13 22 22 22 0 113.676 0.230 0.000 0.000 0.236 BR2 C1 #5 C3 #7 H1 13 22 22 5 0 4.558 0.233 0.000 0.000 0.236 BR2 C1 #5 C3 #7 H2 13 22 22 5 0 -137.808 0.188 0.000 0.000 0.236 O1 C5 #9 C4 #8 C2 6 3 1 22 0 152.554 0.215 0.000 0.400 0.300 O1 C5 #9 C4 #8 H3 6 3 1 5 0 -84.113 -0.502 0.000 -0.624 0.330 O1 C5 #9 C4 #8 H4 6 3 1 5 0 31.194 -0.013 0.000 -0.624 0.330 O2 C5 #9 O1 #3 H10 7 3 6 24 0 2.455 1.615 1.662 6.152 -0.058 O2 C5 #9 C4 #8 C2 7 3 1 22 0 -30.899 0.296 0.000 0.400 0.400 O2 C5 #9 C4 #8 H3 7 3 1 5 0 92.433 -0.915 0.659 -1.407 0.308 O2 C5 #9 C4 #8 H4 7 3 1 5 0 -152.260 -0.131 0.659 -1.407 0.308 C1 C2 #6 C3 #7 H1 22 22 22 5 0 108.703 0.216 0.000 0.000 0.236 C1 C2 #6 C3 #7 H2 22 22 22 5 0 -109.127 0.217 0.000 0.000 0.236 C1 C2 #6 C4 #8 C5 22 22 1 3 0 147.867 0.131 0.000 0.000 0.236 C1 C2 #6 C4 #8 H3 22 22 1 5 0 28.239 0.129 0.000 0.000 0.236 C1 C2 #6 C4 #8 H4 22 22 1 5 0 -90.633 0.122 0.000 0.000 0.236 C1 C2 #6 C6 #10 C7 22 22 37 37 0 -112.144 0.000 0.000 0.000 0.000 C1 C2 #6 C6 #10 C11 22 22 37 37 0 69.860 0.000 0.000 0.000 0.000 C1 C3 #7 C2 #6 C4 22 22 22 1 0 110.870 0.223 0.000 0.000 0.236 C1 C3 #7 C2 #6 C6 22 22 22 37 0 -107.341 0.211 0.000 0.000 0.236 C2 C1 #5 C3 #7 H1 22 22 22 5 0 -109.118 0.217 0.000 0.000 0.236 C2 C1 #5 C3 #7 H2 22 22 22 5 0 108.516 0.215 0.000 0.000 0.236 C2 C6 #10 C7 #11 C8 22 37 37 37 0 -179.028 0.002 0.000 7.000 0.000 C2 C6 #10 C7 #11 H5 22 37 37 5 0 0.285 0.000 0.000 7.000 0.000 C2 C6 #10 C11 #15 C10 22 37 37 37 0 179.132 0.002 0.000 7.000 0.000 C2 C6 #10 C11 #15 H9 22 37 37 5 0 -1.294 0.004 0.000 7.000 0.000 C3 C1 #5 C2 #6 C4 22 22 22 1 0 -104.469 0.199 0.000 0.000 0.236 C3 C1 #5 C2 #6 C6 22 22 22 37 0 109.132 0.217 0.000 0.000 0.236 C3 C2 #6 C4 #8 C5 22 22 1 3 0 80.218 0.060 0.000 0.000 0.236 C3 C2 #6 C4 #8 H3 22 22 1 5 0 -39.410 0.062 0.000 0.000 0.236 C3 C2 #6 C4 #8 H4 22 22 1 5 0 -158.282 0.068 0.000 0.000 0.236 C3 C2 #6 C6 #10 C7 22 22 37 37 0 -43.865 0.000 0.000 0.000 0.000 C3 C2 #6 C6 #10 C11 22 22 37 37 0 138.139 0.000 0.000 0.000 0.000 C4 C2 #6 C3 #7 H1 1 22 22 5 0 -140.427 0.175 0.000 0.000 0.236 C4 C2 #6 C3 #7 H2 1 22 22 5 0 1.743 0.236 0.000 0.000 0.236 C4 C2 #6 C6 #10 C7 1 22 37 37 0 99.149 0.000 0.000 0.000 0.000 C4 C2 #6 C6 #10 C11 1 22 37 37 0 -78.847 0.000 0.000 0.000 0.000 C4 C5 #9 O1 #3 H10 1 3 6 24 0 179.272 0.001 -1.166 5.078 -0.545 C5 C4 #8 C2 #6 C6 3 1 22 37 0 -64.021 0.003 0.000 0.000 0.236 C6 C2 #6 C3 #7 H1 37 22 22 5 0 1.362 0.236 0.000 0.000 0.236 C6 C2 #6 C3 #7 H2 37 22 22 5 0 143.532 0.157 0.000 0.000 0.236 C6 C2 #6 C4 #8 H3 37 22 1 5 0 176.351 0.002 0.000 0.000 0.236 C6 C2 #6 C4 #8 H4 37 22 1 5 0 57.479 0.001 0.000 0.000 0.236 C6 C7 #11 C8 #12 C9 37 37 37 37 0 0.320 0.000 0.000 7.000 0.000 C6 C7 #11 C8 #12 H6 37 37 37 5 0 -179.889 0.000 0.000 7.000 0.000 C6 C11 #15 C10 #14 C9 37 37 37 37 0 -0.488 0.001 0.000 7.000 0.000 C6 C11 #15 C10 #14 H8 37 37 37 5 0 179.465 0.001 0.000 7.000 0.000 C7 C6 #10 C11 #15 C10 37 37 37 37 0 1.043 0.002 0.000 7.000 0.000 C7 C6 #10 C11 #15 H9 37 37 37 5 0 -179.383 0.001 0.000 7.000 0.000 C7 C8 #12 C9 #13 C10 37 37 37 37 0 0.277 0.000 0.000 7.000 0.000 C7 C8 #12 C9 #13 H7 37 37 37 5 0 -179.906 0.000 0.000 7.000 0.000 C8 C7 #11 C6 #10 C11 37 37 37 37 0 -0.959 0.002 0.000 7.000 0.000 C8 C9 #13 C10 #14 C11 37 37 37 37 0 -0.194 0.000 0.000 7.000 0.000 C8 C9 #13 C10 #14 H8 37 37 37 5 0 179.852 0.000 0.000 7.000 0.000 C9 C8 #12 C7 #11 H5 37 37 37 5 0 -179.000 0.002 0.000 7.000 0.000 C9 C10 #14 C11 #15 H9 37 37 37 5 0 179.934 0.000 0.000 7.000 0.000 C10 C9 #13 C8 #12 H6 37 37 37 5 0 -179.513 0.001 0.000 7.000 0.000 C11 C6 #10 C7 #11 H5 37 37 37 5 0 178.354 0.006 0.000 7.000 0.000 C11 C10 #14 C9 #13 H7 37 37 37 5 0 179.989 0.000 0.000 7.000 0.000 H5 C7 #11 C8 #12 H6 5 37 37 5 0 0.791 0.001 0.000 7.000 0.000 H6 C8 #12 C9 #13 H7 5 37 37 5 0 0.304 0.000 0.000 7.000 0.000 H7 C9 #13 C10 #14 H8 5 37 37 5 0 0.035 0.000 0.000 7.000 0.000 H8 C10 #14 C11 #15 H9 5 37 37 5 0 -0.112 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 6.1085 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -4.970 21.133 51.424 -30.291 -27.246 1.143 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #5 O2 #4 4.282 -0.045 0.013 -0.057 -12.495 3.776 0.066 C2 #6 O1 #3 3.679 -0.065 0.101 -0.165 2.735 3.799 0.067 C2 #6 O2 #4 2.955 0.558 1.201 -0.643 2.976 3.776 0.066 C3 #7 O2 #4 3.295 0.035 0.353 -0.319 11.317 3.776 0.066 C4 #8 BR1 #1 3.314 0.982 2.337 -1.355 -1.651 4.157 0.156 C4 #8 BR2 #2 4.386 -0.141 0.078 -0.219 -1.252 4.157 0.156 C5 #9 BR1 #1 4.698 -0.111 0.034 -0.145 -6.591 4.175 0.157 C5 #9 C1 #5 3.900 -0.067 0.089 -0.156 11.882 3.984 0.068 C5 #9 C3 #7 3.319 0.180 0.625 -0.445 -9.744 3.984 0.068 C6 #10 BR1 #1 4.324 -0.160 0.136 -0.296 0.261 4.265 0.162 C6 #10 BR2 #2 3.303 1.610 3.305 -1.695 0.340 4.265 0.162 C6 #10 O1 #3 4.087 -0.059 0.039 -0.098 1.669 3.936 0.063 C6 #10 O2 #4 3.374 0.059 0.380 -0.321 1.769 3.916 0.061 C6 #10 C5 #9 3.106 0.896 1.699 -0.802 -1.664 4.095 0.067 C7 #11 BR2 #2 4.152 -0.158 0.227 -0.385 1.695 4.265 0.162 C7 #11 O1 #3 4.506 -0.041 0.011 -0.052 7.107 3.936 0.063 C7 #11 O2 #4 3.298 0.124 0.496 -0.372 8.481 3.916 0.061 C7 #11 C1 #5 3.678 -0.014 0.256 -0.270 -2.866 4.095 0.067 C7 #11 C3 #7 3.173 0.661 1.361 -0.699 2.318 4.095 0.067 C7 #11 C4 #8 3.493 0.079 0.442 -0.363 -1.645 4.075 0.067 C7 #11 C5 #9 3.496 0.091 0.466 -0.375 -9.258 4.095 0.067 C8 #12 BR2 #2 5.007 -0.093 0.020 -0.113 1.409 4.265 0.162 C8 #12 O2 #4 4.404 -0.043 0.013 -0.056 6.375 3.916 0.061 C8 #12 C2 #6 3.860 -0.056 0.141 -0.197 0.602 4.095 0.067 C8 #12 C3 #7 4.530 -0.051 0.018 -0.069 2.175 4.095 0.067 C8 #12 C4 #8 4.702 -0.042 0.010 -0.052 -1.635 4.075 0.067 C8 #12 C5 #9 4.605 -0.047 0.014 -0.062 -7.052 4.095 0.067 C9 #13 BR2 #2 5.165 -0.079 0.013 -0.092 1.366 4.265 0.162 C9 #13 C2 #6 4.363 -0.059 0.029 -0.088 0.711 4.095 0.067 C9 #13 C6 #10 2.830 3.506 5.218 -1.712 0.415 4.193 0.068 C10 #14 BR2 #2 4.525 -0.144 0.075 -0.219 1.557 4.265 0.162 C10 #14 C1 #5 4.635 -0.046 0.013 -0.059 -3.041 4.095 0.067 C10 #14 C2 #6 3.853 -0.055 0.144 -0.199 0.603 4.095 0.067 C10 #14 C4 #8 4.565 -0.048 0.015 -0.063 -1.684 4.075 0.067 C10 #14 C7 #11 2.780 4.163 6.077 -1.914 1.980 4.193 0.068 C11 #15 BR1 #1 4.779 -0.116 0.037 -0.153 1.475 4.265 0.162 C11 #15 BR2 #2 3.559 0.414 1.462 -1.049 1.974 4.265 0.162 C11 #15 C1 #5 3.332 0.292 0.802 -0.511 -3.159 4.095 0.067 C11 #15 C3 #7 3.826 -0.051 0.157 -0.209 1.928 4.095 0.067 C11 #15 C4 #8 3.306 0.307 0.824 -0.517 -1.736 4.075 0.067 C11 #15 C5 #9 4.021 -0.066 0.085 -0.151 -8.064 4.095 0.067 C11 #15 C8 #12 2.779 4.180 6.098 -1.919 1.981 4.193 0.068 H1 #16 BR1 #1 3.836 -0.054 0.068 -0.122 -0.916 3.900 0.055 H1 #16 BR2 #2 2.965 0.713 1.361 -0.648 -1.181 3.900 0.055 H1 #16 C4 #8 3.495 -0.027 0.041 -0.068 1.096 3.599 0.028 H1 #16 C6 #10 2.829 0.411 0.738 -0.328 -0.277 3.793 0.025 H1 #16 C7 #11 2.938 0.244 0.502 -0.257 -1.667 3.793 0.025 H2 #17 BR1 #1 3.017 0.555 1.133 -0.579 -1.161 3.900 0.055 H2 #17 BR2 #2 3.810 -0.054 0.074 -0.128 -0.923 3.900 0.055 H2 #17 O2 #4 3.174 -0.035 0.055 -0.090 -5.870 3.280 0.036 H2 #17 C4 #8 2.751 0.337 0.657 -0.320 1.387 3.599 0.028 H2 #17 C5 #9 3.282 -0.009 0.098 -0.106 6.567 3.633 0.027 H2 #17 C6 #10 3.543 -0.019 0.058 -0.077 -0.222 3.793 0.025 H2 #17 C7 #11 3.995 -0.022 0.013 -0.035 -1.231 3.793 0.025 H3 #18 BR1 #1 2.833 1.274 2.141 -0.867 0.000 3.900 0.055 H3 #18 O1 #3 2.784 0.083 0.306 -0.224 0.000 3.325 0.035 H3 #18 O2 #4 2.933 -0.004 0.146 -0.150 0.000 3.280 0.036 H3 #18 C1 #5 2.792 0.307 0.609 -0.303 0.000 3.633 0.027 H3 #18 C3 #7 2.759 0.361 0.687 -0.326 0.000 3.633 0.027 H3 #18 C6 #10 3.512 -0.017 0.065 -0.081 0.000 3.793 0.025 H3 #18 H2 #17 2.553 0.023 0.138 -0.115 0.000 2.970 0.022 H4 #19 BR1 #1 3.620 -0.038 0.140 -0.178 0.000 3.900 0.055 H4 #19 O1 #3 2.463 0.644 1.136 -0.492 0.000 3.325 0.035 H4 #19 O2 #4 3.253 -0.036 0.040 -0.076 0.000 3.280 0.036 H4 #19 C1 #5 3.149 0.021 0.160 -0.139 0.000 3.633 0.027 H4 #19 C3 #7 3.480 -0.025 0.047 -0.073 0.000 3.633 0.027 H4 #19 C6 #10 2.765 0.546 0.925 -0.379 0.000 3.793 0.025 H4 #19 C7 #11 3.878 -0.024 0.018 -0.043 0.000 3.793 0.025 H4 #19 C11 #15 3.031 0.149 0.360 -0.211 0.000 3.793 0.025 H5 #20 O2 #4 2.823 0.037 0.229 -0.192 -9.884 3.280 0.036 H5 #20 C1 #5 3.854 -0.024 0.013 -0.037 3.649 3.633 0.027 H5 #20 C2 #6 2.780 0.325 0.636 -0.311 -0.832 3.633 0.027 H5 #20 C3 #7 2.929 0.143 0.365 -0.222 -3.345 3.633 0.027 H5 #20 C4 #8 3.626 -0.028 0.026 -0.053 2.114 3.599 0.028 H5 #20 C5 #9 3.375 -0.019 0.069 -0.089 9.583 3.633 0.027 H5 #20 C9 #13 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H5 #20 C10 #14 3.869 -0.024 0.019 -0.043 -1.907 3.793 0.025 H5 #20 C11 #15 3.395 -0.004 0.098 -0.101 -1.627 3.793 0.025 H5 #20 H1 #16 2.532 0.031 0.152 -0.122 1.929 2.970 0.022 H6 #21 C6 #10 3.425 -0.008 0.088 -0.095 -0.344 3.793 0.025 H6 #21 C10 #14 3.393 -0.003 0.098 -0.102 -1.628 3.793 0.025 H6 #21 C11 #15 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025 H6 #21 H5 #20 2.461 0.065 0.211 -0.146 2.232 2.970 0.022 H7 #22 C6 #10 3.916 -0.024 0.016 -0.040 -0.402 3.793 0.025 H7 #22 C7 #11 3.401 -0.005 0.095 -0.100 -1.624 3.793 0.025 H7 #22 C11 #15 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H7 #22 H6 #21 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 H8 #23 C6 #10 3.428 -0.008 0.087 -0.095 -0.344 3.793 0.025 H8 #23 C7 #11 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025 H8 #23 C8 #12 3.393 -0.003 0.099 -0.102 -1.628 3.793 0.025 H8 #23 H7 #22 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H9 #24 BR1 #1 4.311 -0.042 0.015 -0.057 -1.633 3.900 0.055 H9 #24 BR2 #2 3.483 -0.005 0.224 -0.229 -2.016 3.900 0.055 H9 #24 C1 #5 3.233 0.000 0.117 -0.117 4.339 3.633 0.027 H9 #24 C2 #6 2.760 0.359 0.685 -0.325 -0.837 3.633 0.027 H9 #24 C4 #8 3.302 -0.016 0.083 -0.098 2.318 3.599 0.028 H9 #24 C7 #11 3.394 -0.003 0.098 -0.101 -1.627 3.793 0.025 H9 #24 C8 #12 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025 H9 #24 C9 #13 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H9 #24 H4 #19 2.783 -0.017 0.049 -0.066 0.000 2.970 0.022 H9 #24 H8 #23 2.463 0.064 0.209 -0.146 2.230 2.970 0.022 H10 #25 O2 #4 2.205 -0.006 0.068 -0.074 -31.481 2.443 0.019 H10 #25 C4 #8 3.188 -0.032 0.047 -0.079 5.999 3.276 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-BROMOMETHYL-1,1-DICHLORO-2-PHENYLCYCLOPROPANE (AT -135 DE 981051422 New Structure Name/Conformational Index: VOFCAU RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL BR1 #1 BR CL1 #2 CL CL2 #3 CL C1 #4 CR3R C2 #5 CR3R C3 #6 CR3R C4 #7 CR C5 #8 CB C6 #9 CB C7 #10 CB C8 #11 CB C9 #12 CB C10 #13 CB H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE BR1 #1 13 CL1 #2 12 CL2 #3 12 C1 #4 22 C2 #5 22 C3 #6 22 C4 #7 1 C5 #8 37 C6 #9 37 C7 #10 37 C8 #11 37 C9 #12 37 C10 #13 37 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE BR1 #1 0.000 CL1 #2 0.000 CL2 #3 0.000 C1 #4 0.000 C2 #5 0.000 C3 #6 0.000 C4 #7 0.000 C5 #8 0.000 C6 #9 0.000 C7 #10 0.000 C8 #11 0.000 C9 #12 0.000 C10 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE BR1 #1 -0.230 CL1 #2 -0.227 CL2 #3 -0.227 C1 #4 0.455 C2 #5 -0.063 C3 #6 -0.200 C4 #7 0.325 C5 #8 -0.032 C6 #9 -0.150 C7 #10 -0.150 C8 #11 -0.150 C9 #12 -0.150 C10 #13 -0.150 H1 #14 0.100 H2 #15 0.100 H3 #16 0.000 H4 #17 0.000 H5 #18 0.150 H6 #19 0.150 H7 #20 0.150 H8 #21 0.150 H9 #22 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 22.37171 Bond Stretching 3.60996 Angle Bending 2.81151 Out-of-Plane Bending 0.00340 Stretch-Bend -0.93809 Bond Torsion Rotatable Bonds 0.62621 Ring Bonds 4.93375 Total Torsion 5.55996 Nonbonded vdW Repulsion 47.51236 vdW Attraction -27.72427 Net vdW 19.78809 Electrostatic -8.46311 RMS gradient = 1.58E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- BR1 #1 C4 #7 13 1 0 1.955 1.949 0.006 0.007 2.529 CL1 #2 C1 #4 12 22 0 1.764 1.750 0.014 0.041 3.056 CL2 #3 C1 #4 12 22 0 1.768 1.750 0.018 0.070 3.056 C1 #4 C2 #5 22 22 0 1.536 1.499 0.037 0.370 3.969 C1 #4 C3 #6 22 22 0 1.500 1.499 0.001 0.000 3.969 C2 #5 C3 #6 22 22 0 1.522 1.499 0.023 0.145 3.969 C2 #5 C4 #7 22 1 0 1.516 1.482 0.034 0.327 4.286 C2 #5 C5 #8 22 37 0 1.535 1.471 0.064 1.152 4.481 C3 #6 H1 #14 22 5 0 1.085 1.082 0.003 0.002 5.191 C3 #6 H2 #15 22 5 0 1.084 1.082 0.002 0.002 5.191 C4 #7 H3 #16 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #7 H4 #17 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #8 C6 #9 37 37 0 1.408 1.374 0.034 0.428 5.573 C5 #8 C10 #13 37 37 0 1.407 1.374 0.033 0.400 5.573 C6 #9 C7 #10 37 37 0 1.397 1.374 0.023 0.207 5.573 C6 #9 H5 #18 37 5 0 1.088 1.084 0.004 0.008 5.306 C7 #10 C8 #11 37 37 0 1.391 1.374 0.017 0.112 5.573 C7 #10 H6 #19 37 5 0 1.087 1.084 0.003 0.003 5.306 C8 #11 C9 #12 37 37 0 1.391 1.374 0.017 0.113 5.573 C8 #11 H7 #20 37 5 0 1.087 1.084 0.003 0.003 5.306 C9 #12 C10 #13 37 37 0 1.397 1.374 0.023 0.211 5.573 C9 #12 H8 #21 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #13 H9 #22 37 5 0 1.088 1.084 0.004 0.007 5.306 TOTAL BOND STRAIN ENERGY = 3.6100 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- CL1 C1 #4 CL2 12 22 12 0 111.683 114.988 -3.305 0.261 1.067 CL1 C1 #4 C2 12 22 22 0 120.482 117.971 2.511 0.126 0.925 CL1 C1 #4 C3 12 22 22 0 117.688 117.971 -0.283 0.002 0.925 CL2 C1 #4 C2 12 22 22 0 121.361 117.971 3.390 0.227 0.925 CL2 C1 #4 C3 12 22 22 0 116.061 117.971 -1.910 0.075 0.925 C2 C1 #4 C3 22 22 22 3 60.163 60.000 0.163 0.000 0.171 C1 C2 #5 C3 22 22 22 3 58.724 60.000 -1.276 0.006 0.171 C1 C2 #5 C4 22 22 1 0 118.962 118.246 0.716 0.010 0.871 C1 C2 #5 C5 22 22 37 0 118.013 120.135 -2.122 0.085 0.847 C3 C2 #5 C4 22 22 1 0 117.000 118.246 -1.246 0.030 0.871 C3 C2 #5 C5 22 22 37 0 119.392 120.135 -0.743 0.010 0.847 C4 C2 #5 C5 1 22 37 0 113.996 118.041 -4.045 0.325 0.882 C1 C3 #6 C2 22 22 22 3 61.113 60.000 1.113 0.005 0.171 C1 C3 #6 H1 22 22 5 0 118.242 117.875 0.367 0.002 0.583 C1 C3 #6 H2 22 22 5 0 117.998 117.875 0.123 0.000 0.583 C2 C3 #6 H1 22 22 5 0 118.679 117.875 0.804 0.008 0.583 C2 C3 #6 H2 22 22 5 0 119.145 117.875 1.270 0.020 0.583 H1 C3 #6 H2 5 22 5 0 112.646 114.938 -2.292 0.028 0.242 BR1 C4 #7 C2 13 1 22 0 111.109 107.469 3.640 0.302 1.068 BR1 C4 #7 H3 13 1 5 0 103.861 106.049 -2.188 0.065 0.613 BR1 C4 #7 H4 13 1 5 0 106.802 106.049 0.753 0.008 0.613 C2 C4 #7 H3 22 1 5 0 113.759 110.380 3.379 0.151 0.618 C2 C4 #7 H4 22 1 5 0 112.066 110.380 1.686 0.038 0.618 H3 C4 #7 H4 5 1 5 0 108.714 108.836 -0.122 0.000 0.516 C2 C5 #8 C6 22 37 37 0 120.933 125.777 -4.844 0.428 0.805 C2 C5 #8 C10 22 37 37 0 121.983 125.777 -3.794 0.261 0.805 C6 C5 #8 C10 37 37 37 0 117.071 119.977 -2.906 0.126 0.669 C5 C6 #9 C7 37 37 37 0 121.588 119.977 1.611 0.038 0.669 C5 C6 #9 H5 37 37 5 0 119.839 120.571 -0.732 0.007 0.563 C7 C6 #9 H5 37 37 5 0 118.571 120.571 -2.000 0.050 0.563 C6 C7 #10 C8 37 37 37 0 120.003 119.977 0.026 0.000 0.669 C6 C7 #10 H6 37 37 5 0 119.970 120.571 -0.601 0.004 0.563 C8 C7 #10 H6 37 37 5 0 120.027 120.571 -0.544 0.004 0.563 C7 C8 #11 C9 37 37 37 0 119.728 119.977 -0.249 0.001 0.669 C7 C8 #11 H7 37 37 5 0 120.146 120.571 -0.425 0.002 0.563 C9 C8 #11 H7 37 37 5 0 120.127 120.571 -0.444 0.002 0.563 C8 C9 #12 C10 37 37 37 0 120.047 119.977 0.070 0.000 0.669 C8 C9 #12 H8 37 37 5 0 120.036 120.571 -0.535 0.004 0.563 C10 C9 #12 H8 37 37 5 0 119.917 120.571 -0.654 0.005 0.563 C5 C10 #13 C9 37 37 37 0 121.559 119.977 1.582 0.036 0.669 C5 C10 #13 H9 37 37 5 0 119.909 120.571 -0.662 0.005 0.563 C9 C10 #13 H9 37 37 5 0 118.530 120.571 -2.041 0.052 0.563 TOTAL ANGLE STRAIN ENERGY = 2.8115 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- CL1 C1 #4 CL2 12 22 12 0 111.683 -3.305 0.014 -0.057 0.500 CL2 C1 #4 CL1 12 22 12 0 111.683 -3.305 0.018 -0.075 0.500 CL1 C1 #4 C2 12 22 22 0 120.482 2.511 0.014 0.044 0.500 C2 C1 #4 CL1 22 22 12 0 120.482 2.511 0.037 0.071 0.300 CL1 C1 #4 C3 12 22 22 0 117.688 -0.283 0.014 -0.005 0.500 C3 C1 #4 CL1 22 22 12 0 117.688 -0.283 0.001 0.000 0.300 CL2 C1 #4 C2 12 22 22 0 121.361 3.390 0.018 0.077 0.500 C2 C1 #4 CL2 22 22 12 0 121.361 3.390 0.037 0.095 0.300 CL2 C1 #4 C3 12 22 22 0 116.061 -1.910 0.018 -0.043 0.500 C3 C1 #4 CL2 22 22 12 0 116.061 -1.910 0.001 -0.001 0.300 C1 C2 #5 C4 22 22 1 0 118.962 0.716 0.037 0.003 0.039 C4 C2 #5 C1 1 22 22 0 118.962 0.716 0.034 0.012 0.199 C1 C2 #5 C5 22 22 37 0 118.013 -2.122 0.037 -0.060 0.300 C5 C2 #5 C1 37 22 22 0 118.013 -2.122 0.064 -0.102 0.300 C3 C2 #5 C4 22 22 1 0 117.000 -1.246 0.023 -0.003 0.039 C4 C2 #5 C3 1 22 22 0 117.000 -1.246 0.034 -0.021 0.199 C3 C2 #5 C5 22 22 37 0 119.392 -0.743 0.023 -0.013 0.300 C5 C2 #5 C3 37 22 22 0 119.392 -0.743 0.064 -0.036 0.300 C4 C2 #5 C5 1 22 37 0 113.996 -4.045 0.034 -0.103 0.300 C5 C2 #5 C4 37 22 1 0 113.996 -4.045 0.064 -0.194 0.300 C1 C3 #6 H1 22 22 5 0 118.242 0.367 0.001 0.000 0.108 H1 C3 #6 C1 5 22 22 0 118.242 0.367 0.003 0.000 0.181 C1 C3 #6 H2 22 22 5 0 117.998 0.123 0.001 0.000 0.108 H2 C3 #6 C1 5 22 22 0 117.998 0.123 0.002 0.000 0.181 C2 C3 #6 H1 22 22 5 0 118.679 0.804 0.023 0.005 0.108 H1 C3 #6 C2 5 22 22 0 118.679 0.804 0.003 0.001 0.181 C2 C3 #6 H2 22 22 5 0 119.145 1.270 0.023 0.008 0.108 H2 C3 #6 C2 5 22 22 0 119.145 1.270 0.002 0.001 0.181 H1 C3 #6 H2 5 22 5 0 112.646 -2.292 0.003 -0.004 0.254 H2 C3 #6 H1 5 22 5 0 112.646 -2.292 0.002 -0.003 0.254 BR1 C4 #7 C2 13 1 22 0 111.109 3.640 0.006 0.029 0.500 C2 C4 #7 BR1 22 1 13 0 111.109 3.640 0.034 0.092 0.300 BR1 C4 #7 H3 13 1 5 0 103.861 -2.188 0.006 -0.012 0.350 H3 C4 #7 BR1 5 1 13 0 103.861 -2.188 0.000 0.000 0.050 BR1 C4 #7 H4 13 1 5 0 106.802 0.753 0.006 0.004 0.350 H4 C4 #7 BR1 5 1 13 0 106.802 0.753 0.001 0.000 0.050 C2 C4 #7 H3 22 1 5 0 113.759 3.379 0.034 0.076 0.267 H3 C4 #7 C2 5 1 22 0 113.759 3.379 0.000 0.000 0.055 C2 C4 #7 H4 22 1 5 0 112.066 1.686 0.034 0.038 0.267 H4 C4 #7 C2 5 1 22 0 112.066 1.686 0.001 0.000 0.055 H3 C4 #7 H4 5 1 5 0 108.714 -0.122 0.000 0.000 0.115 H4 C4 #7 H3 5 1 5 0 108.714 -0.122 0.001 0.000 0.115 C2 C5 #8 C6 22 37 37 0 120.933 -4.844 0.064 -0.232 0.300 C6 C5 #8 C2 37 37 22 0 120.933 -4.844 0.034 -0.123 0.300 C2 C5 #8 C10 22 37 37 0 121.983 -3.794 0.064 -0.182 0.300 C10 C5 #8 C2 37 37 22 0 121.983 -3.794 0.033 -0.093 0.300 C6 C5 #8 C10 37 37 37 0 117.071 -2.906 0.034 0.101 -0.411 C10 C5 #8 C6 37 37 37 0 117.071 -2.906 0.033 0.098 -0.411 C5 C6 #9 C7 37 37 37 0 121.588 1.611 0.034 -0.056 -0.411 C7 C6 #9 C5 37 37 37 0 121.588 1.611 0.023 -0.039 -0.411 C5 C6 #9 H5 37 37 5 0 119.839 -0.732 0.034 -0.016 0.250 H5 C6 #9 C5 5 37 37 0 119.839 -0.732 0.004 -0.002 0.279 C7 C6 #9 H5 37 37 5 0 118.571 -2.000 0.023 -0.029 0.250 H5 C6 #9 C7 5 37 37 0 118.571 -2.000 0.004 -0.006 0.279 C6 C7 #10 C8 37 37 37 0 120.003 0.026 0.023 -0.001 -0.411 C8 C7 #10 C6 37 37 37 0 120.003 0.026 0.017 0.000 -0.411 C6 C7 #10 H6 37 37 5 0 119.970 -0.601 0.023 -0.009 0.250 H6 C7 #10 C6 5 37 37 0 119.970 -0.601 0.003 -0.001 0.279 C8 C7 #10 H6 37 37 5 0 120.027 -0.544 0.017 -0.006 0.250 H6 C7 #10 C8 5 37 37 0 120.027 -0.544 0.003 -0.001 0.279 C7 C8 #11 C9 37 37 37 0 119.728 -0.249 0.017 0.004 -0.411 C9 C8 #11 C7 37 37 37 0 119.728 -0.249 0.017 0.004 -0.411 C7 C8 #11 H7 37 37 5 0 120.146 -0.425 0.017 -0.005 0.250 H7 C8 #11 C7 5 37 37 0 120.146 -0.425 0.003 -0.001 0.279 C9 C8 #11 H7 37 37 5 0 120.127 -0.444 0.017 -0.005 0.250 H7 C8 #11 C9 5 37 37 0 120.127 -0.444 0.003 -0.001 0.279 C8 C9 #12 C10 37 37 37 0 120.047 0.070 0.017 -0.001 -0.411 C10 C9 #12 C8 37 37 37 0 120.047 0.070 0.023 -0.002 -0.411 C8 C9 #12 H8 37 37 5 0 120.036 -0.535 0.017 -0.006 0.250 H8 C9 #12 C8 5 37 37 0 120.036 -0.535 0.003 -0.001 0.279 C10 C9 #12 H8 37 37 5 0 119.917 -0.654 0.023 -0.010 0.250 H8 C9 #12 C10 5 37 37 0 119.917 -0.654 0.003 -0.001 0.279 C5 C10 #13 C9 37 37 37 0 121.559 1.582 0.033 -0.053 -0.411 C9 C10 #13 C5 37 37 37 0 121.559 1.582 0.023 -0.038 -0.411 C5 C10 #13 H9 37 37 5 0 119.909 -0.662 0.033 -0.014 0.250 H9 C10 #13 C5 5 37 37 0 119.909 -0.662 0.004 -0.002 0.279 C9 C10 #13 H9 37 37 5 0 118.530 -2.041 0.023 -0.030 0.250 H9 C10 #13 C9 5 37 37 0 118.530 -2.041 0.004 -0.006 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9381 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C5 C6 C10 #13 22 37 37 37 1.147 0.001 0.035 C2 C5 C10 C6 #9 22 37 37 37 -1.160 0.001 0.035 C6 C5 C10 C2 #5 37 37 37 22 1.105 0.001 0.035 C5 C6 C7 H5 #18 37 37 37 5 0.403 0.000 0.015 C5 C6 H5 C7 #10 37 37 5 37 -0.395 0.000 0.015 C7 C6 H5 C5 #8 37 37 5 37 0.391 0.000 0.015 C6 C7 C8 H6 #19 37 37 37 5 0.057 0.000 0.015 C6 C7 H6 C8 #11 37 37 5 37 -0.057 0.000 0.015 C8 C7 H6 C6 #9 37 37 5 37 0.057 0.000 0.015 C7 C8 C9 H7 #20 37 37 37 5 -0.104 0.000 0.015 C7 C8 H7 C9 #12 37 37 5 37 0.105 0.000 0.015 C9 C8 H7 C7 #10 37 37 5 37 -0.105 0.000 0.015 C8 C9 C10 H8 #21 37 37 37 5 -0.169 0.000 0.015 C8 C9 H8 C10 #13 37 37 5 37 0.169 0.000 0.015 C10 C9 H8 C8 #11 37 37 5 37 -0.169 0.000 0.015 C5 C10 C9 H9 #22 37 37 37 5 0.481 0.000 0.015 C5 C10 H9 C9 #12 37 37 5 37 -0.473 0.000 0.015 C9 C10 H9 C5 #8 37 37 5 37 0.467 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0034 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ BR1 C4 #7 C2 #5 C1 13 1 22 22 0 -143.706 0.156 0.000 0.000 0.236 BR1 C4 #7 C2 #5 C3 13 1 22 22 0 -76.285 0.040 0.000 0.000 0.236 BR1 C4 #7 C2 #5 C5 13 1 22 37 0 69.786 0.015 0.000 0.000 0.236 CL1 C1 #4 C2 #5 C3 12 22 22 22 0 -106.496 0.208 0.000 0.000 0.236 CL1 C1 #4 C2 #5 C4 12 22 22 1 0 -0.776 0.236 0.000 0.000 0.236 CL1 C1 #4 C2 #5 C5 12 22 22 37 0 144.401 0.152 0.000 0.000 0.236 CL1 C1 #4 C3 #6 C2 12 22 22 22 0 111.065 0.223 0.000 0.000 0.236 CL1 C1 #4 C3 #6 H1 12 22 22 5 0 2.050 0.235 0.000 0.000 0.236 CL1 C1 #4 C3 #6 H2 12 22 22 5 0 -139.263 0.181 0.000 0.000 0.236 CL2 C1 #4 C2 #5 C3 12 22 22 22 0 104.095 0.197 0.000 0.000 0.236 CL2 C1 #4 C2 #5 C4 12 22 22 1 0 -150.185 0.117 0.000 0.000 0.236 CL2 C1 #4 C2 #5 C5 12 22 22 37 0 -5.008 0.232 0.000 0.000 0.236 CL2 C1 #4 C3 #6 C2 12 22 22 22 0 -112.790 0.228 0.000 0.000 0.236 CL2 C1 #4 C3 #6 H1 12 22 22 5 0 138.195 0.186 0.000 0.000 0.236 CL2 C1 #4 C3 #6 H2 12 22 22 5 0 -3.118 0.234 0.000 0.000 0.236 C1 C2 #5 C3 #6 H1 22 22 22 5 0 108.313 0.215 0.000 0.000 0.236 C1 C2 #5 C3 #6 H2 22 22 22 5 0 -107.831 0.213 0.000 0.000 0.236 C1 C2 #5 C4 #7 H3 22 22 1 5 0 -26.929 0.137 0.000 0.000 0.236 C1 C2 #5 C4 #7 H4 22 22 1 5 0 96.898 0.160 0.000 0.000 0.236 C1 C2 #5 C5 #8 C6 22 22 37 37 0 -69.548 0.000 0.000 0.000 0.000 C1 C2 #5 C5 #8 C10 22 22 37 37 0 111.804 0.000 0.000 0.000 0.000 C1 C3 #6 C2 #5 C4 22 22 22 1 0 -109.048 0.217 0.000 0.000 0.236 C1 C3 #6 C2 #5 C5 22 22 22 37 0 106.772 0.209 0.000 0.000 0.236 C2 C1 #4 C3 #6 H1 22 22 22 5 0 -109.015 0.217 0.000 0.000 0.236 C2 C1 #4 C3 #6 H2 22 22 22 5 0 109.672 0.219 0.000 0.000 0.236 C2 C5 #8 C6 #9 C7 22 37 37 37 0 -179.400 0.001 0.000 7.000 0.000 C2 C5 #8 C6 #9 H5 22 37 37 5 0 1.064 0.002 0.000 7.000 0.000 C2 C5 #8 C10 #13 C9 22 37 37 37 0 179.296 0.001 0.000 7.000 0.000 C2 C5 #8 C10 #13 H9 22 37 37 5 0 -0.148 0.000 0.000 7.000 0.000 C3 C1 #4 C2 #5 C4 22 22 22 1 0 105.720 0.205 0.000 0.000 0.236 C3 C1 #4 C2 #5 C5 22 22 22 37 0 -109.103 0.217 0.000 0.000 0.236 C3 C2 #5 C4 #7 H3 22 22 1 5 0 40.492 0.056 0.000 0.000 0.236 C3 C2 #5 C4 #7 H4 22 22 1 5 0 164.320 0.038 0.000 0.000 0.236 C3 C2 #5 C5 #8 C6 22 22 37 37 0 -137.507 0.000 0.000 0.000 0.000 C3 C2 #5 C5 #8 C10 22 22 37 37 0 43.845 0.000 0.000 0.000 0.000 C4 C2 #5 C3 #6 H1 1 22 22 5 0 -0.735 0.236 0.000 0.000 0.236 C4 C2 #5 C3 #6 H2 1 22 22 5 0 143.121 0.160 0.000 0.000 0.236 C4 C2 #5 C5 #8 C6 1 22 37 37 0 77.298 0.000 0.000 0.000 0.000 C4 C2 #5 C5 #8 C10 1 22 37 37 0 -101.350 0.000 0.000 0.000 0.000 C5 C2 #5 C3 #6 H1 37 22 22 5 0 -144.915 0.149 0.000 0.000 0.236 C5 C2 #5 C3 #6 H2 37 22 22 5 0 -1.059 0.236 0.000 0.000 0.236 C5 C2 #5 C4 #7 H3 37 22 1 5 0 -173.437 0.007 0.000 0.000 0.236 C5 C2 #5 C4 #7 H4 37 22 1 5 0 -49.609 0.017 0.000 0.000 0.236 C5 C6 #9 C7 #10 C8 37 37 37 37 0 0.357 0.000 0.000 7.000 0.000 C5 C6 #9 C7 #10 H6 37 37 37 5 0 -179.576 0.000 0.000 7.000 0.000 C5 C10 #13 C9 #12 C8 37 37 37 37 0 -0.179 0.000 0.000 7.000 0.000 C5 C10 #13 C9 #12 H8 37 37 37 5 0 -179.983 0.000 0.000 7.000 0.000 C6 C5 #8 C10 #13 C9 37 37 37 37 0 0.599 0.001 0.000 7.000 0.000 C6 C5 #8 C10 #13 H9 37 37 37 5 0 -178.846 0.003 0.000 7.000 0.000 C6 C7 #10 C8 #11 C9 37 37 37 37 0 0.091 0.000 0.000 7.000 0.000 C6 C7 #10 C8 #11 H7 37 37 37 5 0 179.970 0.000 0.000 7.000 0.000 C7 C6 #9 C5 #8 C10 37 37 37 37 0 -0.688 0.001 0.000 7.000 0.000 C7 C8 #11 C9 #12 C10 37 37 37 37 0 -0.179 0.000 0.000 7.000 0.000 C7 C8 #11 C9 #12 H8 37 37 37 5 0 179.625 0.000 0.000 7.000 0.000 C8 C7 #10 C6 #9 H5 37 37 37 5 0 179.899 0.000 0.000 7.000 0.000 C8 C9 #12 C10 #13 H9 37 37 37 5 0 179.273 0.001 0.000 7.000 0.000 C9 C8 #11 C7 #10 H6 37 37 37 5 0 -179.975 0.000 0.000 7.000 0.000 C10 C5 #8 C6 #9 H5 37 37 37 5 0 179.776 0.000 0.000 7.000 0.000 C10 C9 #12 C8 #11 H7 37 37 37 5 0 179.942 0.000 0.000 7.000 0.000 H5 C6 #9 C7 #10 H6 5 37 37 5 0 -0.035 0.000 0.000 7.000 0.000 H6 C7 #10 C8 #11 H7 5 37 37 5 0 -0.096 0.000 0.000 7.000 0.000 H7 C8 #11 C9 #12 H8 5 37 37 5 0 -0.254 0.000 0.000 7.000 0.000 H8 C9 #12 C10 #13 H9 5 37 37 5 0 -0.531 0.001 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 5.5600 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 11.951 19.788 47.512 -27.724 -8.463 0.626 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL1 #2 BR1 #1 4.926 -0.191 0.042 -0.233 3.489 4.219 0.323 C1 #4 BR1 #1 4.227 -0.156 0.134 -0.290 -6.088 4.175 0.157 C3 #6 BR1 #1 3.531 0.284 1.220 -0.935 3.199 4.175 0.157 C4 #7 CL1 #2 3.171 1.008 2.269 -1.261 -5.712 4.017 0.136 C4 #7 CL2 #3 4.206 -0.126 0.075 -0.201 -4.323 4.017 0.136 C5 #8 BR1 #1 3.408 0.981 2.368 -1.387 0.530 4.265 0.162 C5 #8 CL1 #2 4.175 -0.136 0.123 -0.259 0.429 4.142 0.136 C5 #8 CL2 #3 3.184 1.520 3.023 -1.502 0.560 4.142 0.136 C6 #9 BR1 #1 4.372 -0.157 0.118 -0.275 2.591 4.265 0.162 C6 #9 CL1 #2 4.641 -0.098 0.031 -0.129 2.413 4.142 0.136 C6 #9 CL2 #3 3.458 0.345 1.227 -0.882 3.227 4.142 0.136 C6 #9 C1 #4 3.322 0.310 0.831 -0.521 -5.037 4.095 0.067 C6 #9 C3 #6 3.822 -0.051 0.159 -0.210 1.929 4.095 0.067 C6 #9 C4 #7 3.302 0.314 0.835 -0.521 -3.622 4.075 0.067 C7 #10 CL2 #3 4.451 -0.116 0.054 -0.170 2.515 4.142 0.136 C7 #10 C1 #4 4.622 -0.047 0.014 -0.060 -4.846 4.095 0.067 C7 #10 C2 #5 3.855 -0.055 0.144 -0.199 0.603 4.095 0.067 C7 #10 C4 #7 4.570 -0.048 0.015 -0.063 -3.504 4.075 0.067 C8 #11 C2 #5 4.365 -0.059 0.029 -0.088 0.711 4.095 0.067 C8 #11 C5 #8 2.830 3.499 5.209 -1.710 0.415 4.193 0.068 C9 #12 BR1 #1 4.754 -0.119 0.039 -0.159 2.385 4.265 0.162 C9 #12 CL2 #3 4.926 -0.073 0.014 -0.087 2.275 4.142 0.136 C9 #12 C2 #5 3.863 -0.056 0.140 -0.196 0.602 4.095 0.067 C9 #12 C3 #6 4.527 -0.051 0.018 -0.069 2.177 4.095 0.067 C9 #12 C6 #9 2.779 4.176 6.094 -1.918 1.981 4.193 0.068 C10 #13 BR1 #1 3.665 0.174 1.041 -0.867 3.084 4.265 0.162 C10 #13 CL2 #3 4.049 -0.134 0.182 -0.316 2.762 4.142 0.136 C10 #13 C1 #4 3.671 -0.012 0.261 -0.273 -4.565 4.095 0.067 C10 #13 C3 #6 3.172 0.666 1.367 -0.701 2.319 4.095 0.067 C10 #13 C4 #7 3.518 0.060 0.406 -0.346 -3.403 4.075 0.067 C10 #13 C7 #10 2.781 4.160 6.073 -1.913 1.980 4.193 0.068 H1 #14 BR1 #1 3.432 0.015 0.267 -0.252 -2.193 3.900 0.055 H1 #14 CL1 #2 2.897 0.468 0.994 -0.525 -1.921 3.713 0.053 H1 #14 CL2 #3 3.672 -0.052 0.061 -0.113 -1.521 3.713 0.053 H1 #14 C4 #7 2.760 0.323 0.637 -0.314 2.881 3.599 0.028 H1 #14 C5 #8 3.548 -0.019 0.057 -0.076 -0.221 3.793 0.025 H1 #14 C10 #13 4.006 -0.022 0.012 -0.034 -1.228 3.793 0.025 H2 #15 BR1 #1 4.146 -0.049 0.025 -0.073 -1.820 3.900 0.055 H2 #15 CL1 #2 3.691 -0.053 0.057 -0.109 -1.513 3.713 0.053 H2 #15 CL2 #3 2.857 0.576 1.151 -0.575 -1.947 3.713 0.053 H2 #15 C4 #7 3.502 -0.027 0.040 -0.067 2.279 3.599 0.028 H2 #15 C5 #8 2.830 0.409 0.736 -0.327 -0.277 3.793 0.025 H2 #15 C6 #9 4.064 -0.021 0.010 -0.031 -1.211 3.793 0.025 H2 #15 C10 #13 2.940 0.242 0.498 -0.256 -1.666 3.793 0.025 H3 #16 CL1 #2 2.713 1.135 1.934 -0.799 0.000 3.713 0.053 H3 #16 C1 #4 2.775 0.335 0.649 -0.315 0.000 3.633 0.027 H3 #16 C3 #6 2.790 0.310 0.614 -0.304 0.000 3.633 0.027 H3 #16 C5 #8 3.522 -0.017 0.062 -0.080 0.000 3.793 0.025 H3 #16 H1 #14 2.603 0.009 0.110 -0.102 0.000 2.970 0.022 H4 #17 CL1 #2 3.609 -0.051 0.075 -0.126 0.000 3.713 0.053 H4 #17 C1 #4 3.209 0.005 0.128 -0.123 0.000 3.633 0.027 H4 #17 C3 #6 3.517 -0.026 0.042 -0.068 0.000 3.633 0.027 H4 #17 C5 #8 2.767 0.542 0.919 -0.378 0.000 3.793 0.025 H4 #17 C6 #9 3.038 0.143 0.351 -0.208 0.000 3.793 0.025 H4 #17 C10 #13 3.867 -0.024 0.019 -0.043 0.000 3.793 0.025 H5 #18 CL1 #2 4.194 -0.036 0.011 -0.047 -2.668 3.713 0.053 H5 #18 CL2 #3 3.384 -0.025 0.168 -0.192 -3.297 3.713 0.053 H5 #18 C1 #4 3.225 0.001 0.121 -0.119 6.914 3.633 0.027 H5 #18 C2 #5 2.763 0.354 0.677 -0.323 -0.837 3.633 0.027 H5 #18 C4 #7 3.286 -0.014 0.088 -0.102 4.853 3.599 0.028 H5 #18 C8 #11 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H5 #18 C9 #12 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025 H5 #18 C10 #13 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H5 #18 H4 #17 2.811 -0.019 0.043 -0.062 0.000 2.970 0.022 H6 #19 C5 #8 3.428 -0.008 0.087 -0.095 -0.344 3.793 0.025 H6 #19 C9 #12 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H6 #19 C10 #13 3.867 -0.024 0.019 -0.043 -1.907 3.793 0.025 H6 #19 H5 #18 2.461 0.065 0.211 -0.146 2.232 2.970 0.022 H7 #20 C5 #8 3.917 -0.024 0.016 -0.040 -0.402 3.793 0.025 H7 #20 C6 #9 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H7 #20 C10 #13 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H7 #20 H6 #19 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H8 #21 C5 #8 3.427 -0.008 0.087 -0.095 -0.344 3.793 0.025 H8 #21 C6 #9 3.866 -0.024 0.019 -0.043 -1.908 3.793 0.025 H8 #21 C7 #10 3.392 -0.003 0.099 -0.102 -1.628 3.793 0.025 H8 #21 H7 #20 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H9 #22 BR1 #1 3.448 0.008 0.252 -0.244 -3.275 3.900 0.055 H9 #22 C1 #4 3.851 -0.025 0.013 -0.037 5.805 3.633 0.027 H9 #22 C2 #5 2.785 0.317 0.624 -0.307 -0.830 3.633 0.027 H9 #22 C3 #6 2.931 0.141 0.362 -0.221 -3.342 3.633 0.027 H9 #22 C4 #7 3.662 -0.028 0.022 -0.050 4.361 3.599 0.028 H9 #22 C6 #9 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 H9 #22 C7 #10 3.868 -0.024 0.019 -0.043 -1.907 3.793 0.025 H9 #22 C8 #11 3.391 -0.003 0.099 -0.102 -1.629 3.793 0.025 H9 #22 H2 #15 2.539 0.028 0.147 -0.120 1.924 2.970 0.022 H9 #22 H8 #21 2.459 0.066 0.213 -0.147 2.233 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ACETACIDINIUM ACETIC ACID TRIFLUOROMETHANESULFONATE (AT -13 981051422 New Structure Name/Conformational Index: VOJGEG ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O3 #1 OC=O O4 #2 O=+ C3 #3 CR C4 #4 C=O H2 #5 HOCO H3 #6 HO=+ H10 #7 HC H11 #8 HC H12 #9 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O3 #1 6 O4 #2 51 C3 #3 1 C4 #4 3 H2 #5 24 H3 #6 52 H10 #7 5 H11 #8 5 H12 #9 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O3 #1 0.000 O4 #2 1.000 C3 #3 0.000 C4 #4 0.000 H2 #5 0.000 H3 #6 0.000 H10 #7 0.000 H11 #8 0.000 H12 #9 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O3 #1 -0.650 O4 #2 -0.450 C3 #3 0.061 C4 #4 1.039 H2 #5 0.500 H3 #6 0.500 H10 #7 0.000 H11 #8 0.000 H12 #9 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -18.40800 Bond Stretching 0.32706 Angle Bending 2.31876 Out-of-Plane Bending 0.00000 Stretch-Bend -0.51689 Bond Torsion Rotatable Bonds 0.71365 Ring Bonds 0.00000 Total Torsion 0.71365 Nonbonded vdW Repulsion 2.45316 vdW Attraction -1.79659 Net vdW 0.65658 Electrostatic -21.90715 RMS gradient = 4.77E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O3 #1 C4 #4 6 3 0 1.332 1.355 -0.023 0.228 5.801 O3 #1 H2 #5 6 24 0 0.984 0.981 0.003 0.004 7.403 O4 #2 C4 #4 51 3 0 1.280 1.290 -0.010 0.067 8.562 O4 #2 H3 #6 51 52 0 0.987 0.987 0.000 0.000 7.100 C3 #3 C4 #4 1 3 0 1.483 1.492 -0.009 0.027 4.190 C3 #3 H10 #7 1 5 0 1.092 1.093 -0.001 0.000 4.766 C3 #3 H11 #8 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 H12 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.3271 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C4 O3 #1 H2 3 6 24 0 114.195 111.948 2.247 0.064 0.583 C4 O4 #2 H3 3 51 52 0 108.721 111.360 -2.639 0.142 0.913 C4 C3 #3 H10 3 1 5 0 109.673 108.385 1.288 0.023 0.650 C4 C3 #3 H11 3 1 5 0 109.534 108.385 1.149 0.019 0.650 C4 C3 #3 H12 3 1 5 0 109.537 108.385 1.152 0.019 0.650 H10 C3 #3 H11 5 1 5 0 109.447 108.836 0.611 0.004 0.516 H10 C3 #3 H12 5 1 5 0 109.454 108.836 0.618 0.004 0.516 H11 C3 #3 H12 5 1 5 0 109.181 108.836 0.345 0.001 0.516 O3 C4 #4 O4 6 3 51 0 120.722 120.427 0.295 0.003 1.409 O3 C4 #4 C3 6 3 1 0 118.137 109.716 8.421 1.526 1.043 O4 C4 #4 C3 51 3 1 0 121.141 116.573 4.568 0.514 1.160 TOTAL ANGLE STRAIN ENERGY = 2.3188 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C4 O3 #1 H2 3 6 24 0 114.195 2.247 -0.023 -0.028 0.215 H2 O3 #1 C4 24 6 3 0 114.195 2.247 0.003 0.001 0.064 C4 O4 #2 H3 3 51 52 0 108.721 -2.639 -0.010 0.021 0.300 H3 O4 #2 C4 52 51 3 0 108.721 -2.639 0.000 0.000 0.100 C4 C3 #3 H10 3 1 5 0 109.673 1.288 -0.009 -0.005 0.157 H10 C3 #3 C4 5 1 3 0 109.673 1.288 -0.001 0.000 0.115 C4 C3 #3 H11 3 1 5 0 109.534 1.149 -0.009 -0.004 0.157 H11 C3 #3 C4 5 1 3 0 109.534 1.149 0.000 0.000 0.115 C4 C3 #3 H12 3 1 5 0 109.537 1.152 -0.009 -0.004 0.157 H12 C3 #3 C4 5 1 3 0 109.537 1.152 0.000 0.000 0.115 H10 C3 #3 H11 5 1 5 0 109.447 0.611 -0.001 0.000 0.115 H11 C3 #3 H10 5 1 5 0 109.447 0.611 0.000 0.000 0.115 H10 C3 #3 H12 5 1 5 0 109.454 0.618 -0.001 0.000 0.115 H12 C3 #3 H10 5 1 5 0 109.454 0.618 0.000 0.000 0.115 H11 C3 #3 H12 5 1 5 0 109.181 0.345 0.000 0.000 0.115 H12 C3 #3 H11 5 1 5 0 109.181 0.345 0.000 0.000 0.115 O3 C4 #4 O4 6 3 51 0 120.722 0.295 -0.023 -0.005 0.300 O4 C4 #4 O3 51 3 6 0 120.722 0.295 -0.010 -0.002 0.300 O3 C4 #4 C3 6 3 1 0 118.137 8.421 -0.023 -0.354 0.732 C3 C4 #4 O3 1 3 6 0 118.137 8.421 -0.009 -0.068 0.338 O4 C4 #4 C3 51 3 1 0 121.141 4.568 -0.010 -0.036 0.300 C3 C4 #4 O4 1 3 51 0 121.141 4.568 -0.009 -0.033 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5169 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O3 C4 O4 C3 #3 6 3 51 1 0.000 0.000 0.141 O3 C4 C3 O4 #2 6 3 1 51 0.000 0.000 0.141 O4 C4 C3 O3 #1 51 3 1 6 0.000 0.000 0.141 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O3 C4 #4 O4 #2 H3 6 3 51 52 0 0.002 0.000 0.000 13.500 0.000 O3 C4 #4 C3 #3 H10 6 3 1 5 0 -179.998 0.000 0.000 -0.624 0.330 O3 C4 #4 C3 #3 H11 6 3 1 5 0 -59.865 -0.467 0.000 -0.624 0.330 O3 C4 #4 C3 #3 H12 6 3 1 5 0 59.858 -0.467 0.000 -0.624 0.330 O4 C4 #4 O3 #1 H2 51 3 6 24 0 179.998 0.000 0.700 6.500 -0.400 O4 C4 #4 C3 #3 H10 51 3 1 5 0 0.008 0.350 0.000 1.543 0.350 O4 C4 #4 C3 #3 H11 51 3 1 5 0 120.140 1.504 0.000 1.543 0.350 O4 C4 #4 C3 #3 H12 51 3 1 5 0 -120.137 1.504 0.000 1.543 0.350 C3 C4 #4 O3 #1 H2 1 3 6 24 0 0.003 -1.711 -1.166 5.078 -0.545 C3 C4 #4 O4 #2 H3 1 3 51 52 0 179.997 0.000 0.000 13.549 0.000 TOTAL TORSION STRAIN ENERGY = 0.7136 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -20.537 0.657 2.453 -1.797 -21.907 0.714 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H2 #5 O4 #2 3.114 -0.032 0.013 -0.045 -17.710 2.854 0.040 H2 #5 C3 #3 2.469 0.483 0.896 -0.413 3.016 3.276 0.033 H3 #6 O3 #1 2.287 -0.013 0.049 -0.062 -34.639 2.469 0.019 H3 #6 C3 #3 3.231 -0.033 0.039 -0.072 2.315 3.276 0.033 H10 #7 O3 #1 3.316 -0.035 0.036 -0.072 0.000 3.325 0.035 H10 #7 O4 #2 2.513 0.120 0.387 -0.268 0.000 3.035 0.039 H11 #8 O3 #1 2.712 0.146 0.411 -0.265 0.000 3.325 0.035 H11 #8 O4 #2 3.113 -0.038 0.028 -0.066 0.000 3.035 0.039 H11 #8 H2 #5 2.524 -0.007 0.074 -0.082 0.000 2.792 0.021 H12 #9 O3 #1 2.712 0.146 0.411 -0.265 0.000 3.325 0.035 H12 #9 O4 #2 3.113 -0.038 0.028 -0.066 0.000 3.035 0.039 H12 #9 H2 #5 2.524 -0.007 0.074 -0.082 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (1-(2-AMINOPYRIDINIO))METHYLPHOSPHONITE MONOHYDRATE (AT -15 981051422 New Structure Name/Conformational Index: VOJJIN RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO2 O1 #2 O2P N1 #3 NPD+ O2 #4 O2P N2 #5 NC=N C1 #6 CB C2 #7 CB C3 #8 CB C4 #9 CB C5 #10 CB C6 #11 CR H1 #12 HP H3 #13 HC H4 #14 HC H5 #15 HC H6 #16 HC H7 #17 HNCN H8 #18 HNCN H13 #19 HC H14 #20 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 32 N1 #3 58 O2 #4 32 N2 #5 40 C1 #6 37 C2 #7 37 C3 #8 37 C4 #9 37 C5 #10 37 C6 #11 1 H1 #12 71 H3 #13 5 H4 #14 5 H5 #15 5 H6 #16 5 H7 #17 28 H8 #18 28 H13 #19 5 H14 #20 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 -0.500 N1 #3 1.000 O2 #4 -0.500 N2 #5 0.000 C1 #6 0.000 C2 #7 0.000 C3 #8 0.000 C4 #9 0.000 C5 #10 0.000 C6 #11 0.000 H1 #12 0.000 H3 #13 0.000 H4 #14 0.000 H5 #15 0.000 H6 #16 0.000 H7 #17 0.000 H8 #18 0.000 H13 #19 0.000 H14 #20 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 0.936 O1 #2 -0.950 N1 #3 -0.210 O2 #4 -0.950 N2 #5 -0.900 C1 #6 0.461 C2 #7 -0.150 C3 #8 -0.150 C4 #9 -0.150 C5 #10 0.211 C6 #11 0.488 H1 #12 -0.036 H3 #13 0.150 H4 #14 0.150 H5 #15 0.150 H6 #16 0.150 H7 #17 0.400 H8 #18 0.400 H13 #19 0.000 H14 #20 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -8.99562 Bond Stretching 1.78118 Angle Bending 5.65186 Out-of-Plane Bending 0.52114 Stretch-Bend -0.18593 Bond Torsion Rotatable Bonds 4.00693 Ring Bonds 0.44225 Total Torsion 4.44918 Nonbonded vdW Repulsion 38.55462 vdW Attraction -19.35053 Net vdW 19.20409 Electrostatic -40.41714 RMS gradient = 2.68E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 32 0 1.512 1.510 0.002 0.001 8.296 P1 #1 O2 #4 25 32 0 1.518 1.510 0.008 0.037 8.296 P1 #1 C6 #11 25 1 0 1.837 1.810 0.027 0.147 2.980 P1 #1 H1 #12 25 71 0 1.411 1.411 0.000 0.000 3.001 N1 #3 C1 #6 58 37 0 1.353 1.326 0.027 0.373 7.432 N1 #3 C5 #10 58 37 0 1.355 1.326 0.029 0.430 7.432 N1 #3 C6 #11 58 1 0 1.476 1.451 0.025 0.190 4.329 N2 #5 C1 #6 40 37 0 1.399 1.398 0.001 0.001 6.168 N2 #5 H7 #17 40 28 0 1.012 1.018 -0.006 0.017 6.576 N2 #5 H8 #18 40 28 0 1.019 1.018 0.001 0.000 6.576 C1 #6 C2 #7 37 37 0 1.405 1.374 0.031 0.364 5.573 C2 #7 C3 #8 37 37 0 1.390 1.374 0.016 0.095 5.573 C2 #7 H3 #13 37 5 0 1.088 1.084 0.004 0.005 5.306 C3 #8 C4 #9 37 37 0 1.383 1.374 0.009 0.034 5.573 C3 #8 H4 #14 37 5 0 1.088 1.084 0.004 0.005 5.306 C4 #9 C5 #10 37 37 0 1.387 1.374 0.013 0.068 5.573 C4 #9 H5 #15 37 5 0 1.087 1.084 0.003 0.003 5.306 C5 #10 H6 #16 37 5 0 1.088 1.084 0.004 0.007 5.306 C6 #11 H13 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C6 #11 H14 #20 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.7812 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 32 0 119.837 122.857 -3.020 0.255 1.248 O1 P1 #1 C6 32 25 1 0 104.270 107.891 -3.621 0.350 1.186 O1 P1 #1 H1 32 25 71 0 112.037 117.733 -5.696 0.475 0.642 O2 P1 #1 C6 32 25 1 0 103.332 107.891 -4.559 0.558 1.186 O2 P1 #1 H1 32 25 71 0 111.707 117.733 -6.026 0.533 0.642 C6 P1 #1 H1 1 25 71 0 103.570 109.363 -5.793 0.411 0.537 C1 N1 #3 C5 37 58 37 0 121.130 122.710 -1.580 0.055 0.996 C1 N1 #3 C6 37 58 1 0 121.872 119.236 2.636 0.150 1.003 C5 N1 #3 C6 37 58 1 0 116.805 119.236 -2.431 0.132 1.003 C1 N2 #5 H7 37 40 28 0 118.745 110.288 8.457 0.977 0.662 C1 N2 #5 H8 37 40 28 0 112.746 110.288 2.458 0.086 0.662 H7 N2 #5 H8 28 40 28 0 110.496 109.160 1.336 0.022 0.560 N1 C1 #6 N2 58 37 40 0 123.384 119.417 3.967 0.370 1.103 N1 C1 #6 C2 58 37 37 0 118.480 120.052 -1.572 0.056 1.014 N2 C1 #6 C2 40 37 37 0 118.020 121.633 -3.613 0.307 1.045 C1 C2 #7 C3 37 37 37 0 120.780 119.977 0.803 0.009 0.669 C1 C2 #7 H3 37 37 5 0 119.994 120.571 -0.577 0.004 0.563 C3 C2 #7 H3 37 37 5 0 119.217 120.571 -1.354 0.023 0.563 C2 C3 #8 C4 37 37 37 0 118.887 119.977 -1.090 0.018 0.669 C2 C3 #8 H4 37 37 5 0 120.544 120.571 -0.027 0.000 0.563 C4 C3 #8 H4 37 37 5 0 120.551 120.571 -0.020 0.000 0.563 C3 C4 #9 C5 37 37 37 0 119.095 119.977 -0.882 0.011 0.669 C3 C4 #9 H5 37 37 5 0 120.887 120.571 0.316 0.001 0.563 C5 C4 #9 H5 37 37 5 0 120.013 120.571 -0.558 0.004 0.563 N1 C5 #10 C4 58 37 37 0 121.237 120.052 1.185 0.031 1.014 N1 C5 #10 H6 58 37 5 0 117.245 113.316 3.929 0.230 0.699 C4 C5 #10 H6 37 37 5 0 121.506 120.571 0.935 0.011 0.563 P1 C6 #11 N1 25 1 58 0 110.073 110.234 -0.161 0.001 0.916 P1 C6 #11 H13 25 1 5 0 109.433 109.486 -0.053 0.000 0.487 P1 C6 #11 H14 25 1 5 0 111.657 109.486 2.171 0.050 0.487 N1 C6 #11 H13 58 1 5 0 108.022 105.481 2.541 0.104 0.750 N1 C6 #11 H14 58 1 5 0 110.421 105.481 4.940 0.387 0.750 H13 C6 #11 H14 5 1 5 0 107.119 108.836 -1.717 0.034 0.516 TOTAL ANGLE STRAIN ENERGY = 5.6519 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 O2 32 25 32 0 119.837 -3.020 0.002 -0.004 0.300 O2 P1 #1 O1 32 25 32 0 119.837 -3.020 0.008 -0.018 0.300 O1 P1 #1 C6 32 25 1 0 104.270 -3.621 0.002 -0.004 0.300 C6 P1 #1 O1 1 25 32 0 104.270 -3.621 0.027 -0.073 0.300 O1 P1 #1 H1 32 25 71 0 112.037 -5.696 0.002 -0.003 0.150 O2 P1 #1 C6 32 25 1 0 103.332 -4.559 0.008 -0.027 0.300 C6 P1 #1 O2 1 25 32 0 103.332 -4.559 0.027 -0.092 0.300 O2 P1 #1 H1 32 25 71 0 111.707 -6.026 0.008 -0.018 0.150 C6 P1 #1 H1 1 25 71 0 103.570 -5.793 0.027 -0.059 0.150 C1 N1 #3 C5 37 58 37 0 121.130 -1.580 0.027 -0.032 0.300 C5 N1 #3 C1 37 58 37 0 121.130 -1.580 0.029 -0.035 0.300 C1 N1 #3 C6 37 58 1 0 121.872 2.636 0.027 0.054 0.300 C6 N1 #3 C1 1 58 37 0 121.872 2.636 0.025 0.050 0.300 C5 N1 #3 C6 37 58 1 0 116.805 -2.431 0.029 -0.053 0.300 C6 N1 #3 C5 1 58 37 0 116.805 -2.431 0.025 -0.046 0.300 C1 N2 #5 H7 37 40 28 0 118.745 8.457 0.001 0.012 0.423 H7 N2 #5 C1 28 40 37 0 118.745 8.457 -0.006 -0.023 0.186 C1 N2 #5 H8 37 40 28 0 112.746 2.458 0.001 0.004 0.423 H8 N2 #5 C1 28 40 37 0 112.746 2.458 0.001 0.001 0.186 H7 N2 #5 H8 28 40 28 0 110.496 1.336 -0.006 -0.002 0.094 H8 N2 #5 H7 28 40 28 0 110.496 1.336 0.001 0.000 0.094 N1 C1 #6 N2 58 37 40 0 123.384 3.967 0.027 0.081 0.300 N2 C1 #6 N1 40 37 58 0 123.384 3.967 0.001 0.004 0.300 N1 C1 #6 C2 58 37 37 0 118.480 -1.572 0.027 -0.032 0.300 C2 C1 #6 N1 37 37 58 0 118.480 -1.572 0.031 -0.037 0.300 N2 C1 #6 C2 40 37 37 0 118.020 -3.613 0.001 -0.011 0.901 C2 C1 #6 N2 37 37 40 0 118.020 -3.613 0.031 -0.121 0.429 C1 C2 #7 C3 37 37 37 0 120.780 0.803 0.031 -0.026 -0.411 C3 C2 #7 C1 37 37 37 0 120.780 0.803 0.016 -0.013 -0.411 C1 C2 #7 H3 37 37 5 0 119.994 -0.577 0.031 -0.011 0.250 H3 C2 #7 C1 5 37 37 0 119.994 -0.577 0.004 -0.001 0.279 C3 C2 #7 H3 37 37 5 0 119.217 -1.354 0.016 -0.013 0.250 H3 C2 #7 C3 5 37 37 0 119.217 -1.354 0.004 -0.003 0.279 C2 C3 #8 C4 37 37 37 0 118.887 -1.090 0.016 0.018 -0.411 C4 C3 #8 C2 37 37 37 0 118.887 -1.090 0.009 0.010 -0.411 C2 C3 #8 H4 37 37 5 0 120.544 -0.027 0.016 0.000 0.250 H4 C3 #8 C2 5 37 37 0 120.544 -0.027 0.004 0.000 0.279 C4 C3 #8 H4 37 37 5 0 120.551 -0.020 0.009 0.000 0.250 H4 C3 #8 C4 5 37 37 0 120.551 -0.020 0.004 0.000 0.279 C3 C4 #9 C5 37 37 37 0 119.095 -0.882 0.009 0.008 -0.411 C5 C4 #9 C3 37 37 37 0 119.095 -0.882 0.013 0.012 -0.411 C3 C4 #9 H5 37 37 5 0 120.887 0.316 0.009 0.002 0.250 H5 C4 #9 C3 5 37 37 0 120.887 0.316 0.003 0.001 0.279 C5 C4 #9 H5 37 37 5 0 120.013 -0.558 0.013 -0.005 0.250 H5 C4 #9 C5 5 37 37 0 120.013 -0.558 0.003 -0.001 0.279 N1 C5 #10 C4 58 37 37 0 121.237 1.185 0.029 0.026 0.300 C4 C5 #10 N1 37 37 58 0 121.237 1.185 0.013 0.012 0.300 N1 C5 #10 H6 58 37 5 0 117.245 3.929 0.029 0.086 0.300 H6 C5 #10 N1 5 37 58 0 117.245 3.929 0.004 0.004 0.100 C4 C5 #10 H6 37 37 5 0 121.506 0.935 0.013 0.008 0.250 H6 C5 #10 C4 5 37 37 0 121.506 0.935 0.004 0.003 0.279 P1 C6 #11 N1 25 1 58 0 110.073 -0.161 0.027 -0.005 0.500 N1 C6 #11 P1 58 1 25 0 110.073 -0.161 0.025 -0.003 0.300 P1 C6 #11 H13 25 1 5 0 109.433 -0.053 0.027 -0.001 0.350 H13 C6 #11 P1 5 1 25 0 109.433 -0.053 0.003 0.000 0.050 P1 C6 #11 H14 25 1 5 0 111.657 2.171 0.027 0.051 0.350 H14 C6 #11 P1 5 1 25 0 111.657 2.171 -0.001 0.000 0.050 N1 C6 #11 H13 58 1 5 0 108.022 2.541 0.025 0.049 0.300 H13 C6 #11 N1 5 1 58 0 108.022 2.541 0.003 0.002 0.100 N1 C6 #11 H14 58 1 5 0 110.421 4.940 0.025 0.094 0.300 H14 C6 #11 N1 5 1 58 0 110.421 4.940 -0.001 -0.001 0.100 H13 C6 #11 H14 5 1 5 0 107.119 -1.717 0.003 -0.002 0.115 H14 C6 #11 H13 5 1 5 0 107.119 -1.717 -0.001 0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1859 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 N1 C5 C6 #11 37 58 37 1 -4.424 0.011 0.025 C1 N1 C6 C5 #10 37 58 1 37 4.460 0.011 0.025 C5 N1 C6 C1 #6 37 58 1 37 -4.243 0.010 0.025 C1 N2 H7 H8 #18 37 40 28 28 -43.663 0.167 0.004 C1 N2 H8 H7 #17 37 40 28 28 41.025 0.148 0.004 H7 N2 H8 C1 #6 28 40 28 37 -40.259 0.142 0.004 N1 C1 N2 C2 #7 58 37 40 37 3.522 0.010 0.035 N1 C1 C2 N2 #5 58 37 37 40 -3.346 0.009 0.035 N2 C1 C2 N1 #3 40 37 37 58 3.331 0.009 0.035 C1 C2 C3 H3 #13 37 37 37 5 0.961 0.000 0.015 C1 C2 H3 C3 #8 37 37 5 37 -0.954 0.000 0.015 C3 C2 H3 C1 #6 37 37 5 37 0.946 0.000 0.015 C2 C3 C4 H4 #14 37 37 37 5 1.355 0.001 0.015 C2 C3 H4 C4 #9 37 37 5 37 -1.378 0.001 0.015 C4 C3 H4 C2 #7 37 37 5 37 1.378 0.001 0.015 C3 C4 C5 H5 #15 37 37 37 5 0.720 0.000 0.015 C3 C4 H5 C5 #10 37 37 5 37 -0.733 0.000 0.015 C5 C4 H5 C3 #8 37 37 5 37 0.726 0.000 0.015 N1 C5 C4 H6 #16 58 37 37 5 -1.128 0.001 0.035 N1 C5 H6 C4 #9 58 37 5 37 1.085 0.001 0.035 C4 C5 H6 N1 #3 37 37 5 58 -1.131 0.001 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.5211 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ P1 C6 #11 N1 #3 C1 25 1 58 37 0 -91.454 0.000 0.000 0.000 0.000 P1 C6 #11 N1 #3 C5 25 1 58 37 0 83.548 0.000 0.000 0.000 0.000 O1 P1 #1 C6 #11 N1 32 25 1 58 0 -175.977 0.003 0.000 0.000 0.300 O1 P1 #1 C6 #11 H13 32 25 1 5 0 -57.409 -0.091 0.000 -0.130 0.214 O1 P1 #1 C6 #11 H14 32 25 1 5 0 61.012 -0.099 0.000 -0.130 0.214 N1 C1 #6 N2 #5 H7 58 37 40 28 0 9.677 0.113 0.000 4.000 0.000 N1 C1 #6 N2 #5 H8 58 37 40 28 0 141.204 1.570 0.000 4.000 0.000 N1 C1 #6 C2 #7 C3 58 37 37 37 0 -4.711 0.047 0.000 7.000 0.000 N1 C1 #6 C2 #7 H3 58 37 37 5 0 176.399 0.028 0.000 7.000 0.000 N1 C5 #10 C4 #9 C3 58 37 37 37 0 0.884 0.002 0.000 7.000 0.000 N1 C5 #10 C4 #9 H5 58 37 37 5 0 -179.947 0.000 0.000 7.000 0.000 N1 C6 #11 P1 #1 O2 58 1 25 32 0 -49.972 0.020 0.000 0.000 0.300 N1 C6 #11 P1 #1 H1 58 1 25 71 0 66.657 0.009 0.000 0.000 0.300 O2 P1 #1 C6 #11 H13 32 25 1 5 0 68.596 -0.102 0.000 -0.130 0.214 O2 P1 #1 C6 #11 H14 32 25 1 5 0 -172.983 0.005 0.000 -0.130 0.214 N2 C1 #6 N1 #3 C5 40 37 58 37 0 -176.352 0.024 0.000 6.000 0.000 N2 C1 #6 N1 #3 C6 40 37 58 1 0 -1.564 0.004 0.000 6.000 0.000 N2 C1 #6 C2 #7 C3 40 37 37 37 0 179.079 0.002 0.000 7.000 0.000 N2 C1 #6 C2 #7 H3 40 37 37 5 0 0.190 0.000 0.000 7.000 0.000 C1 N1 #3 C5 #10 C4 37 58 37 37 0 -5.883 0.063 0.000 6.000 0.000 C1 N1 #3 C5 #10 H6 37 58 37 5 0 172.848 0.093 0.000 6.000 0.000 C1 N1 #3 C6 #11 H13 37 58 1 5 0 149.114 0.000 0.000 0.000 0.000 C1 N1 #3 C6 #11 H14 37 58 1 5 0 32.278 0.000 0.000 0.000 0.000 C1 C2 #7 C3 #8 C4 37 37 37 37 0 -0.059 0.000 0.000 7.000 0.000 C1 C2 #7 C3 #8 H4 37 37 37 5 0 -178.485 0.005 0.000 7.000 0.000 C2 C1 #6 N1 #3 C5 37 37 58 37 0 7.656 0.106 0.000 6.000 0.000 C2 C1 #6 N1 #3 C6 37 37 58 1 0 -177.556 0.011 0.000 6.000 0.000 C2 C1 #6 N2 #5 H7 37 37 40 28 0 -174.314 0.101 0.715 2.628 3.355 C2 C1 #6 N2 #5 H8 37 37 40 28 0 -42.786 2.469 0.715 2.628 3.355 C2 C3 #8 C4 #9 C5 37 37 37 37 0 1.973 0.008 0.000 7.000 0.000 C2 C3 #8 C4 #9 H5 37 37 37 5 0 -177.189 0.017 0.000 7.000 0.000 C3 C4 #9 C5 #10 H6 37 37 37 5 0 -177.793 0.010 0.000 7.000 0.000 C4 C3 #8 C2 #7 H3 37 37 37 5 0 178.839 0.003 0.000 7.000 0.000 C4 C5 #10 N1 #3 C6 37 37 58 1 0 179.075 0.002 0.000 6.000 0.000 C5 N1 #3 C6 #11 H13 37 58 1 5 0 -35.884 0.000 0.000 0.000 0.000 C5 N1 #3 C6 #11 H14 37 58 1 5 0 -152.720 0.000 0.000 0.000 0.000 C5 C4 #9 C3 #8 H4 37 37 37 5 0 -179.601 0.000 0.000 7.000 0.000 C6 N1 #3 C5 #10 H6 1 58 37 5 0 -2.194 0.009 0.000 6.000 0.000 H1 P1 #1 C6 #11 H13 71 25 1 5 0 -174.774 0.006 0.000 0.000 0.300 H1 P1 #1 C6 #11 H14 71 25 1 5 0 -56.353 0.003 0.000 0.000 0.300 H3 C2 #7 C3 #8 H4 5 37 37 5 0 0.413 0.000 0.000 7.000 0.000 H4 C3 #8 C4 #9 H5 5 37 37 5 0 1.237 0.003 0.000 7.000 0.000 H5 C4 #9 C5 #10 H6 5 37 37 5 0 1.376 0.004 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 4.4492 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -17.206 19.204 38.555 -19.351 -40.417 4.007 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #3 O1 #2 3.937 -0.062 0.028 -0.090 12.462 3.650 0.074 O2 #4 N1 #3 2.954 0.358 0.943 -0.585 16.541 3.650 0.074 N2 #5 P1 #1 3.762 -0.135 0.163 -0.298 -73.395 3.816 0.136 C1 #6 P1 #1 3.515 0.034 0.607 -0.573 30.148 3.995 0.125 C1 #6 O2 #4 3.899 -0.064 0.077 -0.141 -36.829 3.955 0.064 C2 #7 P1 #1 4.714 -0.070 0.014 -0.084 -9.788 3.995 0.125 C3 #8 N1 #3 2.763 2.450 3.793 -1.344 2.789 3.975 0.064 C3 #8 N2 #5 3.687 -0.029 0.223 -0.253 8.997 4.055 0.068 C4 #9 P1 #1 4.592 -0.080 0.020 -0.100 -10.047 3.995 0.125 C4 #9 O2 #4 4.023 -0.063 0.052 -0.115 11.619 3.955 0.064 C4 #9 N2 #5 4.175 -0.066 0.047 -0.112 10.610 4.055 0.068 C4 #9 C1 #6 2.777 4.213 6.142 -1.929 -6.092 4.193 0.068 C5 #10 P1 #1 3.370 0.241 0.994 -0.753 14.385 3.995 0.125 C5 #10 O2 #4 2.971 0.982 1.802 -0.820 -22.033 3.955 0.064 C5 #10 N2 #5 3.659 -0.021 0.245 -0.265 -12.751 4.055 0.068 C5 #10 C2 #7 2.729 4.954 7.105 -2.151 -2.836 4.193 0.068 C6 #11 N2 #5 2.904 1.251 2.215 -0.964 -37.028 3.914 0.070 C6 #11 C2 #7 3.748 -0.040 0.190 -0.230 -4.800 4.075 0.067 C6 #11 C3 #8 4.238 -0.063 0.040 -0.103 -5.669 4.075 0.067 C6 #11 C4 #9 3.712 -0.031 0.214 -0.244 -4.846 4.075 0.067 H1 #12 N1 #3 3.074 -0.035 0.048 -0.084 0.606 3.146 0.036 H1 #12 C1 #6 3.311 -0.031 0.044 -0.075 -1.649 3.403 0.031 H3 #13 N1 #3 3.357 -0.033 0.040 -0.073 -2.303 3.409 0.033 H3 #13 N2 #5 2.623 0.588 1.020 -0.432 -12.580 3.563 0.030 H3 #13 C4 #9 3.372 0.000 0.106 -0.106 -1.638 3.793 0.025 H3 #13 C5 #10 3.817 -0.024 0.023 -0.047 2.718 3.793 0.025 H4 #14 C1 #6 3.417 -0.007 0.090 -0.097 4.967 3.793 0.025 H4 #14 C5 #10 3.381 -0.001 0.103 -0.104 2.297 3.793 0.025 H4 #14 H3 #13 2.473 0.058 0.200 -0.142 2.221 2.970 0.022 H5 #15 N1 #3 3.368 -0.033 0.038 -0.071 -2.295 3.409 0.033 H5 #15 C1 #6 3.863 -0.024 0.019 -0.044 5.869 3.793 0.025 H5 #15 C2 #7 3.383 -0.002 0.102 -0.104 -1.632 3.793 0.025 H5 #15 H4 #14 2.494 0.047 0.181 -0.134 2.203 2.970 0.022 H6 #16 P1 #1 3.276 -0.054 0.116 -0.169 14.019 3.449 0.061 H6 #16 O2 #4 2.654 0.263 0.587 -0.323 -17.502 3.368 0.034 H6 #16 C1 #6 3.320 0.011 0.128 -0.117 5.111 3.793 0.025 H6 #16 C2 #7 3.816 -0.024 0.023 -0.047 -1.933 3.793 0.025 H6 #16 C3 #8 3.387 -0.002 0.100 -0.103 -1.630 3.793 0.025 H6 #16 C6 #11 2.544 0.893 1.421 -0.528 7.029 3.599 0.028 H6 #16 H5 #15 2.500 0.044 0.177 -0.132 2.198 2.970 0.022 H7 #17 P1 #1 3.263 -0.065 0.047 -0.112 37.538 3.174 0.067 H7 #17 N1 #3 2.647 0.075 0.296 -0.221 -7.756 3.146 0.036 H7 #17 C2 #7 3.316 -0.031 0.043 -0.074 -4.439 3.403 0.031 H7 #17 C6 #11 2.571 0.269 0.587 -0.318 24.728 3.276 0.033 H7 #17 H1 #12 2.655 -0.021 0.018 -0.039 -1.778 2.614 0.022 H8 #18 N1 #3 3.202 -0.035 0.029 -0.064 -6.433 3.146 0.036 H8 #18 C2 #7 2.594 0.392 0.756 -0.364 -5.652 3.403 0.031 H8 #18 H3 #13 2.469 0.003 0.097 -0.094 7.908 2.792 0.021 H13 #19 O1 #2 2.865 0.052 0.249 -0.197 0.000 3.368 0.034 H13 #19 O2 #4 2.940 0.017 0.184 -0.167 0.000 3.368 0.034 H13 #19 C1 #6 3.296 0.016 0.139 -0.123 0.000 3.793 0.025 H13 #19 C4 #9 3.884 -0.024 0.018 -0.042 0.000 3.793 0.025 H13 #19 C5 #10 2.529 1.431 2.101 -0.670 0.000 3.793 0.025 H13 #19 H6 #16 2.274 0.254 0.497 -0.244 0.000 2.970 0.022 H14 #20 O1 #2 2.926 0.023 0.195 -0.172 0.000 3.368 0.034 H14 #20 O2 #4 3.591 -0.030 0.015 -0.045 0.000 3.368 0.034 H14 #20 N2 #5 2.574 0.736 1.221 -0.486 0.000 3.563 0.030 H14 #20 C1 #6 2.645 0.907 1.411 -0.504 0.000 3.793 0.025 H14 #20 C2 #7 4.009 -0.022 0.012 -0.034 0.000 3.793 0.025 H14 #20 C5 #10 3.287 0.019 0.144 -0.125 0.000 3.793 0.025 H14 #20 H1 #12 2.825 -0.021 0.018 -0.039 0.000 2.792 0.021 H14 #20 H7 #17 2.011 0.542 0.895 -0.352 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: AMMONIUM OXALOHYDROXAMATE (changed by TAH to the dianion) 981051422 New Structure Name/Conformational Index: VUWXUG ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OM C1 #2 C=ON N1 #3 NC=O O2 #4 O=CN H1 #5 HNCO C1A #6 C=ON N1A #7 NC=O O2A #8 O=CN O1A #9 OM H1A #10 HNCO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 35 C1 #2 3 N1 #3 10 O2 #4 7 H1 #5 28 C1A #6 3 N1A #7 10 O2A #8 7 O1A #9 35 H1A #10 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 -1.000 C1 #2 0.000 N1 #3 0.000 O2 #4 0.000 H1 #5 0.000 C1A #6 0.000 N1A #7 0.000 O2A #8 0.000 O1A #9 -1.000 H1A #10 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.712 C1 #2 0.630 N1 #3 -0.718 O2 #4 -0.570 H1 #5 0.370 C1A #6 0.630 N1A #7 -0.718 O2A #8 -0.570 O1A #9 -0.712 H1A #10 0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 201.69807 Bond Stretching 3.47436 Angle Bending 4.58984 Out-of-Plane Bending -1.51744 Stretch-Bend 0.92592 Bond Torsion Rotatable Bonds 2.69124 Ring Bonds 0.00000 Total Torsion 2.69124 Nonbonded vdW Repulsion 12.32946 vdW Attraction -6.13872 Net vdW 6.19073 Electrostatic 185.34341 RMS gradient = 2.14E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 N1 #3 35 10 0 1.390 1.375 0.015 0.081 4.898 C1 #2 N1 #3 3 10 0 1.400 1.369 0.031 0.390 5.829 C1 #2 O2 #4 3 7 0 1.230 1.222 0.008 0.055 12.950 C1 #2 C1A #6 3 3 1 1.585 1.489 0.096 2.422 4.418 N1 #3 H1 #5 10 28 0 1.015 1.015 0.000 0.000 6.663 C1A #6 N1A #7 3 10 0 1.400 1.369 0.031 0.390 5.829 C1A #6 O2A #8 3 7 0 1.230 1.222 0.008 0.055 12.950 N1A #7 O1A #9 10 35 0 1.390 1.375 0.015 0.081 4.898 N1A #7 H1A #10 10 28 0 1.015 1.015 0.000 0.000 6.663 TOTAL BOND STRAIN ENERGY = 3.4744 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #2 O2 10 3 7 0 127.965 127.152 0.813 0.013 0.907 N1 C1 #2 C1A 10 3 3 1 112.261 110.421 1.840 0.083 1.129 O2 C1 #2 C1A 7 3 3 1 119.770 117.024 2.746 0.149 0.919 O1 N1 #3 C1 35 10 3 0 120.239 112.633 7.606 1.675 1.395 O1 N1 #3 H1 35 10 28 0 117.310 114.000 3.310 0.196 0.836 C1 N1 #3 H1 3 10 28 0 116.558 120.277 -3.719 0.179 0.575 C1 C1A #6 N1A 3 3 10 1 112.261 110.421 1.840 0.083 1.129 C1 C1A #6 O2A 3 3 7 1 119.770 117.024 2.746 0.149 0.919 N1A C1A #6 O2A 10 3 7 0 127.965 127.152 0.813 0.013 0.907 C1A N1A #7 O1A 3 10 35 0 120.239 112.633 7.606 1.675 1.395 C1A N1A #7 H1A 3 10 28 0 116.558 120.277 -3.719 0.179 0.575 O1A N1A #7 H1A 35 10 28 0 117.310 114.000 3.310 0.196 0.836 TOTAL ANGLE STRAIN ENERGY = 4.5898 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #2 O2 10 3 7 0 127.965 0.813 0.031 0.023 0.353 O2 C1 #2 N1 7 3 10 0 127.965 0.813 0.008 0.012 0.771 N1 C1 #2 C1A 10 3 3 1 112.261 1.840 0.031 0.044 0.300 C1A C1 #2 N1 3 3 10 1 112.261 1.840 0.096 0.133 0.300 O2 C1 #2 C1A 7 3 3 1 119.770 2.746 0.008 0.046 0.866 C1A C1 #2 O2 3 3 7 1 119.770 2.746 0.096 -0.061 -0.093 O1 N1 #3 C1 35 10 3 0 120.239 7.606 0.015 0.088 0.300 C1 N1 #3 O1 3 10 35 0 120.239 7.606 0.031 0.180 0.300 O1 N1 #3 H1 35 10 28 0 117.310 3.310 0.015 0.038 0.300 H1 N1 #3 O1 28 10 35 0 117.310 3.310 0.000 0.000 0.100 C1 N1 #3 H1 3 10 28 0 116.558 -3.719 0.031 -0.040 0.137 H1 N1 #3 C1 28 10 3 0 116.558 -3.719 0.000 0.000 0.066 C1 C1A #6 N1A 3 3 10 1 112.261 1.840 0.096 0.133 0.300 N1A C1A #6 C1 10 3 3 1 112.261 1.840 0.031 0.044 0.300 C1 C1A #6 O2A 3 3 7 1 119.770 2.746 0.096 -0.061 -0.093 O2A C1A #6 C1 7 3 3 1 119.770 2.746 0.008 0.046 0.866 N1A C1A #6 O2A 10 3 7 0 127.965 0.813 0.031 0.023 0.353 O2A C1A #6 N1A 7 3 10 0 127.965 0.813 0.008 0.012 0.771 C1A N1A #7 O1A 3 10 35 0 120.239 7.606 0.031 0.180 0.300 O1A N1A #7 C1A 35 10 3 0 120.239 7.606 0.015 0.088 0.300 C1A N1A #7 H1A 3 10 28 0 116.558 -3.719 0.031 -0.040 0.137 H1A N1A #7 C1A 28 10 3 0 116.558 -3.719 0.000 0.000 0.066 O1A N1A #7 H1A 35 10 28 0 117.310 3.310 0.015 0.038 0.300 H1A N1A #7 O1A 28 10 35 0 117.310 3.310 0.000 0.000 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = 0.9259 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N1 C1 O2 C1A #6 10 3 7 3 0.658 0.001 0.130 N1 C1 C1A O2 #4 10 3 3 7 -0.560 0.001 0.130 O2 C1 C1A N1 #3 7 3 3 10 0.598 0.001 0.130 O1 N1 C1 H1 #5 35 10 3 28 -24.603 -0.265 -0.020 O1 N1 H1 C1 #2 35 10 28 3 23.879 -0.250 -0.020 C1 N1 H1 O1 #1 3 10 28 35 -23.710 -0.246 -0.020 C1 C1A N1A O2A #8 3 3 10 7 -0.560 0.001 0.130 C1 C1A O2A N1A #7 3 3 7 10 0.598 0.001 0.130 N1A C1A O2A C1 #2 10 3 7 3 -0.658 0.001 0.130 C1A N1A O1A H1A #10 3 10 35 28 -24.603 -0.265 -0.020 C1A N1A H1A O1A #9 3 10 28 35 23.710 -0.246 -0.020 O1A N1A H1A C1A #6 35 10 28 3 -23.879 -0.250 -0.020 TOTAL OUT-OF-PLANE STRAIN ENERGY = -1.5174 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #3 C1 #2 O2 35 10 3 7 0 -16.388 0.478 0.000 6.000 0.000 O1 N1 #3 C1 #2 C1A 35 10 3 3 2 164.323 0.438 0.000 6.000 0.000 C1 C1A #6 N1A #7 O1A 3 3 10 35 2 -164.323 0.438 0.000 6.000 0.000 C1 C1A #6 N1A #7 H1A 3 3 10 28 2 -12.061 0.262 0.000 6.000 0.000 N1 C1 #2 C1A #6 N1A 10 3 3 10 1 180.000 0.000 0.000 0.600 0.000 N1 C1 #2 C1A #6 O2A 10 3 3 7 1 -0.646 0.000 0.000 0.600 0.000 O2 C1 #2 N1 #3 H1 7 3 10 28 0 -168.650 0.168 1.435 4.975 -0.454 O2 C1 #2 C1A #6 N1A 7 3 3 10 1 0.646 0.000 0.000 0.600 0.000 O2 C1 #2 C1A #6 O2A 7 3 3 7 1 180.000 0.000 -0.260 1.084 0.193 H1 N1 #3 C1 #2 C1A 28 10 3 3 2 12.061 0.262 0.000 6.000 0.000 O2A C1A #6 N1A #7 O1A 7 3 10 35 0 16.388 0.478 0.000 6.000 0.000 O2A C1A #6 N1A #7 H1A 7 3 10 28 0 168.650 0.168 1.435 4.975 -0.454 TOTAL TORSION STRAIN ENERGY = 2.6912 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 194.225 6.191 12.329 -6.139 185.343 2.691 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #4 O1 #1 2.883 1.564 2.593 -1.028 34.461 3.994 0.062 C1A #6 O1 #1 3.779 -0.030 0.232 -0.262 -29.175 4.159 0.070 C1A #6 H1 #5 2.529 0.378 0.744 -0.366 22.509 3.299 0.033 N1A #7 N1 #3 3.704 -0.065 0.134 -0.199 34.201 3.890 0.072 N1A #7 O2 #4 2.736 1.385 2.401 -1.016 36.592 3.717 0.070 O2A #8 O1 #1 4.097 -0.061 0.045 -0.106 32.497 3.994 0.062 O2A #8 N1 #3 2.736 1.385 2.401 -1.016 36.592 3.717 0.070 O2A #8 O2 #4 3.526 -0.076 0.068 -0.143 22.629 3.493 0.076 O2A #8 H1 #5 2.305 -0.016 0.040 -0.056 -29.741 2.443 0.019 O1A #9 C1 #2 3.779 -0.030 0.232 -0.262 -29.175 4.159 0.070 O1A #9 O2 #4 4.097 -0.061 0.045 -0.106 32.497 3.994 0.062 O1A #9 O2A #8 2.883 1.564 2.593 -1.028 34.461 3.994 0.062 H1A #10 C1 #2 2.529 0.378 0.744 -0.366 22.509 3.299 0.033 H1A #10 O2 #4 2.305 -0.016 0.040 -0.056 -29.741 2.443 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: 2-ACETYL-3-AMINOBENZOFURAN 981051422 New Structure Name/Conformational Index: VUXGOK RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR O2 #2 O=CR C1 #3 C5A C2 #4 C5B C3 #5 C5B C4 #6 C5A C5 #7 CB C6 #8 CB C7 #9 CB C8 #10 CB C9 #11 C=OR C10 #12 CR N1 #13 NC=C H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HNCC H9 #22 HNCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 O2 #2 7 C1 #3 63 C2 #4 64 C3 #5 64 C4 #6 63 C5 #7 37 C6 #8 37 C7 #9 37 C8 #10 37 C9 #11 3 C10 #12 1 N1 #13 40 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 28 H9 #22 28 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 O2 #2 0.000 C1 #3 0.000 C2 #4 0.000 C3 #5 0.000 C4 #6 0.000 C5 #7 0.000 C6 #8 0.000 C7 #9 0.000 C8 #10 0.000 C9 #11 0.000 C10 #12 0.000 N1 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.280 O2 #2 -0.570 C1 #3 0.055 C2 #4 0.083 C3 #5 0.000 C4 #6 0.140 C5 #7 -0.150 C6 #8 -0.150 C7 #9 -0.150 C8 #10 -0.150 C9 #11 0.594 C10 #12 0.061 N1 #13 -0.883 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.400 H9 #22 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 40.70550 Bond Stretching 1.88471 Angle Bending 2.92394 Out-of-Plane Bending -0.16670 Stretch-Bend -0.63670 Bond Torsion Rotatable Bonds 1.16105 Ring Bonds 0.00450 Total Torsion 1.16554 Nonbonded vdW Repulsion 34.02242 vdW Attraction -18.36387 Net vdW 15.65855 Electrostatic 19.87615 RMS gradient = 3.50E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #3 59 63 0 1.371 1.360 0.011 0.051 5.787 O1 #1 C4 #6 59 63 0 1.362 1.360 0.002 0.001 5.787 O2 #2 C9 #11 7 3 0 1.233 1.222 0.011 0.118 12.950 C1 #3 C2 #4 63 64 0 1.383 1.377 0.006 0.015 7.118 C1 #3 C9 #11 63 3 1 1.446 1.423 0.023 0.207 5.468 C2 #4 C3 #5 64 64 0 1.419 1.418 0.001 0.000 4.313 C2 #4 N1 #13 64 40 0 1.348 1.351 -0.003 0.004 6.644 C3 #5 C4 #6 64 63 0 1.390 1.377 0.013 0.085 7.118 C3 #5 C8 #10 64 37 0 1.408 1.379 0.029 0.349 6.161 C4 #6 C5 #7 63 37 0 1.393 1.372 0.021 0.193 6.095 C5 #7 C6 #8 37 37 0 1.399 1.374 0.025 0.234 5.573 C5 #7 H1 #14 37 5 0 1.083 1.084 -0.001 0.000 5.306 C6 #8 C7 #9 37 37 0 1.397 1.374 0.023 0.207 5.573 C6 #8 H2 #15 37 5 0 1.088 1.084 0.004 0.007 5.306 C7 #9 C8 #10 37 37 0 1.402 1.374 0.028 0.308 5.573 C7 #9 H3 #16 37 5 0 1.088 1.084 0.004 0.006 5.306 C8 #10 H4 #17 37 5 0 1.085 1.084 0.001 0.001 5.306 C9 #11 C10 #12 3 1 0 1.509 1.492 0.017 0.087 4.190 C10 #12 H5 #18 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #12 H6 #19 1 5 0 1.094 1.093 0.001 0.000 4.766 C10 #12 H7 #20 1 5 0 1.093 1.093 0.000 0.000 4.766 N1 #13 H8 #21 40 28 0 1.015 1.018 -0.003 0.006 6.576 N1 #13 H9 #22 40 28 0 1.022 1.018 0.004 0.006 6.576 TOTAL BOND STRAIN ENERGY = 1.8847 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 63 59 63 0 107.301 106.313 0.988 0.027 1.273 O1 C1 #3 C2 59 63 64 0 109.333 110.108 -0.775 0.014 1.035 O1 C1 #3 C9 59 63 3 1 119.117 117.219 1.898 0.090 1.158 C2 C1 #3 C9 64 63 3 1 131.548 130.065 1.483 0.037 0.766 C1 C2 #4 C3 63 64 64 0 107.426 108.239 -0.813 0.013 0.866 C1 C2 #4 N1 63 64 40 0 126.155 123.538 2.617 0.140 0.948 C3 C2 #4 N1 64 64 40 0 126.418 123.853 2.565 0.131 0.928 C2 C3 #5 C4 64 64 63 0 105.349 108.239 -2.890 0.162 0.866 C2 C3 #5 C8 64 64 37 0 136.284 136.087 0.197 0.001 0.854 C4 C3 #5 C8 63 64 37 0 118.366 117.966 0.400 0.003 0.906 O1 C4 #6 C3 59 63 64 0 110.590 110.108 0.482 0.005 1.035 O1 C4 #6 C5 59 63 37 0 125.259 124.836 0.423 0.004 1.041 C3 C4 #6 C5 64 63 37 0 124.152 122.881 1.271 0.024 0.679 C4 C5 #7 C6 63 37 37 0 116.549 111.243 5.306 0.284 0.478 C4 C5 #7 H1 63 37 5 0 121.421 121.238 0.183 0.001 0.702 C6 C5 #7 H1 37 37 5 0 122.030 120.571 1.459 0.026 0.563 C5 C6 #8 C7 37 37 37 0 121.125 119.977 1.148 0.019 0.669 C5 C6 #8 H2 37 37 5 0 119.356 120.571 -1.215 0.018 0.563 C7 C6 #8 H2 37 37 5 0 119.519 120.571 -1.052 0.014 0.563 C6 C7 #9 C8 37 37 37 0 120.993 119.977 1.016 0.015 0.669 C6 C7 #9 H3 37 37 5 0 119.606 120.571 -0.965 0.012 0.563 C8 C7 #9 H3 37 37 5 0 119.400 120.571 -1.171 0.017 0.563 C3 C8 #10 C7 64 37 37 0 118.814 112.567 6.247 0.346 0.423 C3 C8 #10 H4 64 37 5 0 120.725 121.446 -0.721 0.006 0.523 C7 C8 #10 H4 37 37 5 0 120.461 120.571 -0.110 0.000 0.563 O2 C9 #11 C1 7 3 63 1 123.368 126.456 -3.088 0.221 1.036 O2 C9 #11 C10 7 3 1 0 120.099 124.410 -4.311 0.394 0.938 C1 C9 #11 C10 63 3 1 1 116.531 117.001 -0.470 0.004 0.909 C9 C10 #12 H5 3 1 5 0 109.534 108.385 1.149 0.019 0.650 C9 C10 #12 H6 3 1 5 0 110.066 108.385 1.681 0.040 0.650 C9 C10 #12 H7 3 1 5 0 110.024 108.385 1.639 0.038 0.650 H5 C10 #12 H6 5 1 5 0 108.403 108.836 -0.433 0.002 0.516 H5 C10 #12 H7 5 1 5 0 108.514 108.836 -0.322 0.001 0.516 H6 C10 #12 H7 5 1 5 0 110.263 108.836 1.427 0.023 0.516 C2 N1 #13 H8 64 40 28 0 122.228 117.057 5.171 0.372 0.659 C2 N1 #13 H9 64 40 28 0 120.178 117.057 3.121 0.138 0.659 H8 N1 #13 H9 28 40 28 0 113.879 109.160 4.719 0.264 0.560 TOTAL ANGLE STRAIN ENERGY = 2.9239 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 63 59 63 0 107.301 0.988 0.011 0.014 0.497 C4 O1 #1 C1 63 59 63 0 107.301 0.988 0.002 0.002 0.497 O1 C1 #3 C2 59 63 64 0 109.333 -0.775 0.011 -0.018 0.852 C2 C1 #3 O1 64 63 59 0 109.333 -0.775 0.006 -0.004 0.332 O1 C1 #3 C9 59 63 3 1 119.117 1.898 0.011 0.016 0.300 C9 C1 #3 O1 3 63 59 1 119.117 1.898 0.023 0.034 0.300 C2 C1 #3 C9 64 63 3 1 131.548 1.483 0.006 0.006 0.300 C9 C1 #3 C2 3 63 64 1 131.548 1.483 0.023 0.026 0.300 C1 C2 #4 C3 63 64 64 0 107.426 -0.813 0.006 -0.002 0.206 C3 C2 #4 C1 64 64 63 0 107.426 -0.813 0.001 0.000 0.030 C1 C2 #4 N1 63 64 40 0 126.155 2.617 0.006 0.011 0.300 N1 C2 #4 C1 40 64 63 0 126.155 2.617 -0.003 -0.006 0.300 C3 C2 #4 N1 64 64 40 0 126.418 2.565 0.001 0.002 0.300 N1 C2 #4 C3 40 64 64 0 126.418 2.565 -0.003 -0.006 0.300 C2 C3 #5 C4 64 64 63 0 105.349 -2.890 0.001 0.000 0.030 C4 C3 #5 C2 63 64 64 0 105.349 -2.890 0.013 -0.020 0.206 C2 C3 #5 C8 64 64 37 0 136.284 0.197 0.001 0.000 0.377 C8 C3 #5 C2 37 64 64 0 136.284 0.197 0.029 0.004 0.277 C4 C3 #5 C8 63 64 37 0 118.366 0.400 0.013 0.004 0.299 C8 C3 #5 C4 37 64 63 0 118.366 0.400 0.029 0.002 0.059 O1 C4 #6 C3 59 63 64 0 110.590 0.482 0.002 0.002 0.852 C3 C4 #6 O1 64 63 59 0 110.590 0.482 0.013 0.005 0.332 O1 C4 #6 C5 59 63 37 0 125.259 0.423 0.002 0.001 0.300 C5 C4 #6 O1 37 63 59 0 125.259 0.423 0.021 0.007 0.300 C3 C4 #6 C5 64 63 37 0 124.152 1.271 0.013 0.021 0.497 C5 C4 #6 C3 37 63 64 0 124.152 1.271 0.021 -0.003 -0.045 C4 C5 #7 C6 63 37 37 0 116.549 5.306 0.021 -0.061 -0.215 C6 C5 #7 C4 37 37 63 0 116.549 5.306 0.025 -0.057 -0.173 C4 C5 #7 H1 63 37 5 0 121.421 0.183 0.021 0.004 0.434 H1 C5 #7 C4 5 37 63 0 121.421 0.183 -0.001 0.000 0.216 C6 C5 #7 H1 37 37 5 0 122.030 1.459 0.025 0.023 0.250 H1 C5 #7 C6 5 37 37 0 122.030 1.459 -0.001 -0.001 0.279 C5 C6 #8 C7 37 37 37 0 121.125 1.148 0.025 -0.029 -0.411 C7 C6 #8 C5 37 37 37 0 121.125 1.148 0.023 -0.028 -0.411 C5 C6 #8 H2 37 37 5 0 119.356 -1.215 0.025 -0.019 0.250 H2 C6 #8 C5 5 37 37 0 119.356 -1.215 0.004 -0.004 0.279 C7 C6 #8 H2 37 37 5 0 119.519 -1.052 0.023 -0.015 0.250 H2 C6 #8 C7 5 37 37 0 119.519 -1.052 0.004 -0.003 0.279 C6 C7 #9 C8 37 37 37 0 120.993 1.016 0.023 -0.024 -0.411 C8 C7 #9 C6 37 37 37 0 120.993 1.016 0.028 -0.030 -0.411 C6 C7 #9 H3 37 37 5 0 119.606 -0.965 0.023 -0.014 0.250 H3 C7 #9 C6 5 37 37 0 119.606 -0.965 0.004 -0.003 0.279 C8 C7 #9 H3 37 37 5 0 119.400 -1.171 0.028 -0.021 0.250 H3 C7 #9 C8 5 37 37 0 119.400 -1.171 0.004 -0.003 0.279 C3 C8 #10 C7 64 37 37 0 118.814 6.247 0.029 -0.104 -0.229 C7 C8 #10 C3 37 37 64 0 118.814 6.247 0.028 -0.102 -0.229 C3 C8 #10 H4 64 37 5 0 120.725 -0.721 0.029 -0.019 0.364 H4 C8 #10 C3 5 37 64 0 120.725 -0.721 0.001 0.000 0.167 C7 C8 #10 H4 37 37 5 0 120.461 -0.110 0.028 -0.002 0.250 H4 C8 #10 C7 5 37 37 0 120.461 -0.110 0.001 0.000 0.279 O2 C9 #11 C1 7 3 63 2 123.368 -3.088 0.011 -0.026 0.300 C1 C9 #11 O2 63 3 7 2 123.368 -3.088 0.023 -0.055 0.300 O2 C9 #11 C10 7 3 1 0 120.099 -4.311 0.011 -0.105 0.856 C10 C9 #11 O2 1 3 7 0 120.099 -4.311 0.017 -0.029 0.154 C1 C9 #11 C10 63 3 1 2 116.531 -0.470 0.023 -0.008 0.300 C10 C9 #11 C1 1 3 63 2 116.531 -0.470 0.017 -0.006 0.300 C9 C10 #12 H5 3 1 5 0 109.534 1.149 0.017 0.008 0.157 H5 C10 #12 C9 5 1 3 0 109.534 1.149 0.001 0.000 0.115 C9 C10 #12 H6 3 1 5 0 110.066 1.681 0.017 0.011 0.157 H6 C10 #12 C9 5 1 3 0 110.066 1.681 0.001 0.000 0.115 C9 C10 #12 H7 3 1 5 0 110.024 1.639 0.017 0.011 0.157 H7 C10 #12 C9 5 1 3 0 110.024 1.639 0.000 0.000 0.115 H5 C10 #12 H6 5 1 5 0 108.403 -0.433 0.001 0.000 0.115 H6 C10 #12 H5 5 1 5 0 108.403 -0.433 0.001 0.000 0.115 H5 C10 #12 H7 5 1 5 0 108.514 -0.322 0.001 0.000 0.115 H7 C10 #12 H5 5 1 5 0 108.514 -0.322 0.000 0.000 0.115 H6 C10 #12 H7 5 1 5 0 110.263 1.427 0.001 0.000 0.115 H7 C10 #12 H6 5 1 5 0 110.263 1.427 0.000 0.000 0.115 C2 N1 #13 H8 64 40 28 0 122.228 5.171 -0.003 -0.012 0.300 H8 N1 #13 C2 28 40 64 0 122.228 5.171 -0.003 -0.004 0.100 C2 N1 #13 H9 64 40 28 0 120.178 3.121 -0.003 -0.007 0.300 H9 N1 #13 C2 28 40 64 0 120.178 3.121 0.004 0.003 0.100 H8 N1 #13 H9 28 40 28 0 113.879 4.719 -0.003 -0.004 0.094 H9 N1 #13 H8 28 40 28 0 113.879 4.719 0.004 0.004 0.094 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6367 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 C9 #11 59 63 64 3 0.403 0.000 0.050 O1 C1 C9 C2 #4 59 63 3 64 -0.435 0.000 0.050 C2 C1 C9 O1 #1 64 63 3 59 0.508 0.000 0.050 C1 C2 C3 N1 #13 63 64 64 40 -0.123 0.000 0.040 C1 C2 N1 C3 #5 63 64 40 64 0.145 0.000 0.040 C3 C2 N1 C1 #3 64 64 40 63 -0.146 0.000 0.040 C2 C3 C4 C8 #10 64 64 63 37 -0.169 0.000 -0.011 C2 C3 C8 C4 #6 64 64 37 63 0.236 0.000 -0.011 C4 C3 C8 C2 #4 63 64 37 64 -0.185 0.000 -0.011 O1 C4 C3 C5 #7 59 63 64 37 0.000 0.000 0.050 O1 C4 C5 C3 #5 59 63 37 64 0.000 0.000 0.050 C3 C4 C5 O1 #1 64 63 37 59 0.000 0.000 0.050 C4 C5 C6 H1 #14 63 37 37 5 0.000 0.000 0.008 C4 C5 H1 C6 #8 63 37 5 37 0.000 0.000 0.008 C6 C5 H1 C4 #6 37 37 5 63 0.000 0.000 0.008 C5 C6 C7 H2 #15 37 37 37 5 0.077 0.000 0.015 C5 C6 H2 C7 #9 37 37 5 37 -0.076 0.000 0.015 C7 C6 H2 C5 #7 37 37 5 37 0.076 0.000 0.015 C6 C7 C8 H3 #16 37 37 37 5 0.097 0.000 0.015 C6 C7 H3 C8 #10 37 37 5 37 -0.096 0.000 0.015 C8 C7 H3 C6 #8 37 37 5 37 0.096 0.000 0.015 C3 C8 C7 H4 #17 64 37 37 5 -0.164 0.000 0.012 C3 C8 H4 C7 #9 64 37 5 37 0.168 0.000 0.012 C7 C8 H4 C3 #5 37 37 5 64 -0.167 0.000 0.012 O2 C9 C1 C10 #12 7 3 63 1 -0.376 0.000 0.138 O2 C9 C10 C1 #3 7 3 1 63 0.363 0.000 0.138 C1 C9 C10 O2 #2 63 3 1 7 -0.351 0.000 0.138 C2 N1 H8 H9 #22 64 40 28 28 19.787 -0.060 -0.007 C2 N1 H9 H8 #21 64 40 28 28 -19.346 -0.057 -0.007 H8 N1 H9 C2 #4 28 40 28 64 18.251 -0.051 -0.007 TOTAL OUT-OF-PLANE STRAIN ENERGY = -0.1667 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #3 C2 #4 C3 59 63 64 64 0 -0.137 0.000 0.000 7.000 0.000 O1 C1 #3 C2 #4 N1 59 63 64 40 0 179.711 0.000 0.000 7.000 0.000 O1 C1 #3 C9 #11 O2 59 63 3 7 1 176.671 0.008 0.000 2.500 0.000 O1 C1 #3 C9 #11 C10 59 63 3 1 1 -2.909 0.006 0.000 2.500 0.000 O1 C4 #6 C3 #5 C2 59 63 64 64 0 -0.010 0.000 0.000 7.000 0.000 O1 C4 #6 C3 #5 C8 59 63 64 37 0 -179.818 0.000 0.000 7.000 0.000 O1 C4 #6 C5 #7 C6 59 63 37 37 0 179.929 0.000 0.000 7.000 0.000 O1 C4 #6 C5 #7 H1 59 63 37 5 0 -0.020 0.000 0.000 7.000 0.000 O2 C9 #11 C1 #3 C2 7 3 63 64 1 -2.748 0.006 0.000 2.500 0.000 O2 C9 #11 C10 #12 H5 7 3 1 5 0 1.887 0.965 0.659 -1.407 0.308 O2 C9 #11 C10 #12 H6 7 3 1 5 0 120.979 -0.567 0.659 -1.407 0.308 O2 C9 #11 C10 #12 H7 7 3 1 5 0 -117.316 -0.626 0.659 -1.407 0.308 C1 O1 #1 C4 #6 C3 63 59 63 64 0 -0.073 0.000 0.000 7.000 0.000 C1 O1 #1 C4 #6 C5 63 59 63 37 0 179.930 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 C4 63 64 64 63 0 0.088 0.000 0.000 7.000 0.000 C1 C2 #4 C3 #5 C8 63 64 64 37 0 179.844 0.000 0.000 7.000 0.000 C1 C2 #4 N1 #13 H8 63 64 40 28 0 166.097 0.208 0.000 3.600 0.000 C1 C2 #4 N1 #13 H9 63 64 40 28 0 9.151 0.091 0.000 3.600 0.000 C1 C9 #11 C10 #12 H5 63 3 1 5 2 -178.519 0.001 0.000 0.500 0.350 C1 C9 #11 C10 #12 H6 63 3 1 5 2 -59.426 0.371 0.000 0.500 0.350 C1 C9 #11 C10 #12 H7 63 3 1 5 2 62.279 0.393 0.000 0.500 0.350 C2 C1 #3 O1 #1 C4 64 63 59 63 0 0.130 0.000 0.000 7.000 0.000 C2 C1 #3 C9 #11 C10 64 63 3 1 1 177.672 0.004 0.000 2.500 0.000 C2 C3 #5 C4 #6 C5 64 64 63 37 0 179.987 0.000 0.000 7.000 0.000 C2 C3 #5 C8 #10 C7 64 64 37 37 0 -179.906 0.000 0.000 7.000 0.000 C2 C3 #5 C8 #10 H4 64 64 37 5 0 -0.098 0.000 0.000 7.000 0.000 C3 C2 #4 C1 #3 C9 64 64 63 3 0 179.325 0.001 0.000 7.000 0.000 C3 C2 #4 N1 #13 H8 64 64 40 28 0 -14.084 0.213 0.000 3.600 0.000 C3 C2 #4 N1 #13 H9 64 64 40 28 0 -171.030 0.088 0.000 3.600 0.000 C3 C4 #6 C5 #7 C6 64 63 37 37 0 -0.067 0.000 0.000 7.000 0.000 C3 C4 #6 C5 #7 H1 64 63 37 5 0 179.984 0.000 0.000 7.000 0.000 C3 C8 #10 C7 #9 C6 64 37 37 37 0 0.070 0.000 0.000 7.000 0.000 C3 C8 #10 C7 #9 H3 64 37 37 5 0 179.958 0.000 0.000 7.000 0.000 C4 O1 #1 C1 #3 C9 63 59 63 3 0 -179.409 0.001 0.000 7.000 0.000 C4 C3 #5 C2 #4 N1 63 64 64 40 0 -179.759 0.000 0.000 7.000 0.000 C4 C3 #5 C8 #10 C7 63 64 37 37 0 -0.174 0.000 0.000 7.000 0.000 C4 C3 #5 C8 #10 H4 63 64 37 5 0 179.635 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 C7 63 37 37 37 0 -0.046 0.000 0.000 7.000 0.000 C4 C5 #7 C6 #8 H2 63 37 37 5 0 -179.958 0.000 0.000 7.000 0.000 C5 C4 #6 C3 #5 C8 37 63 64 37 0 0.179 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 C8 37 37 37 37 0 0.043 0.000 0.000 7.000 0.000 C5 C6 #8 C7 #9 H3 37 37 37 5 0 -179.845 0.000 0.000 7.000 0.000 C6 C7 #9 C8 #10 H4 37 37 37 5 0 -179.740 0.000 0.000 7.000 0.000 C7 C6 #8 C5 #7 H1 37 37 37 5 0 179.902 0.000 0.000 7.000 0.000 C8 C3 #5 C2 #4 N1 37 64 64 40 0 -0.003 0.000 0.000 7.000 0.000 C8 C7 #9 C6 #8 H2 37 37 37 5 0 179.955 0.000 0.000 7.000 0.000 C9 C1 #3 C2 #4 N1 3 63 64 40 0 -0.827 0.001 0.000 7.000 0.000 H1 C5 #7 C6 #8 H2 5 37 37 5 0 -0.009 0.000 0.000 7.000 0.000 H2 C6 #8 C7 #9 H3 5 37 37 5 0 0.066 0.000 0.000 7.000 0.000 H3 C7 #9 C8 #10 H4 5 37 37 5 0 0.149 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.1655 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 36.696 15.659 34.022 -18.364 19.876 1.161 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O2 #2 O1 #1 3.571 -0.075 0.057 -0.132 10.976 3.493 0.076 C2 #4 O2 #2 3.042 0.579 1.205 -0.626 -3.810 3.916 0.061 C3 #5 O2 #2 4.375 -0.044 0.014 -0.059 0.000 3.916 0.061 C5 #7 C1 #3 3.551 0.118 0.517 -0.400 -0.571 4.193 0.068 C5 #7 C2 #4 3.585 0.088 0.464 -0.376 -0.853 4.193 0.068 C6 #8 O1 #1 3.667 -0.048 0.139 -0.187 2.814 3.916 0.061 C6 #8 C1 #3 4.544 -0.056 0.024 -0.080 -0.596 4.193 0.068 C6 #8 C2 #4 4.180 -0.068 0.071 -0.138 -0.977 4.193 0.068 C6 #8 C3 #5 2.801 3.878 5.705 -1.827 0.000 4.193 0.068 C7 #9 O1 #1 4.098 -0.057 0.034 -0.090 3.363 3.916 0.061 C7 #9 C1 #3 4.587 -0.054 0.021 -0.075 -0.591 4.193 0.068 C7 #9 C2 #4 3.814 -0.030 0.221 -0.251 -0.802 4.193 0.068 C7 #9 C4 #6 2.744 4.711 6.790 -2.079 -1.872 4.193 0.068 C8 #10 O1 #1 3.572 -0.029 0.192 -0.222 2.888 3.916 0.061 C8 #10 C1 #3 3.658 0.036 0.366 -0.330 -0.554 4.193 0.068 C8 #10 C5 #7 2.842 3.351 5.014 -1.663 1.937 4.193 0.068 C9 #11 C3 #5 3.687 -0.017 0.248 -0.266 0.000 4.095 0.067 C9 #11 C4 #6 3.567 0.039 0.368 -0.329 5.726 4.095 0.067 C10 #12 O1 #1 2.793 1.123 2.016 -0.892 -1.496 3.747 0.067 C10 #12 C2 #4 3.862 -0.058 0.131 -0.189 0.322 4.075 0.067 C10 #12 C3 #5 4.694 -0.042 0.010 -0.053 0.000 4.075 0.067 C10 #12 C4 #6 4.144 -0.066 0.054 -0.119 0.676 4.075 0.067 N1 #13 O1 #1 3.550 -0.064 0.125 -0.189 17.106 3.717 0.070 N1 #13 O2 #2 3.057 0.247 0.745 -0.498 53.800 3.717 0.070 N1 #13 C4 #6 3.546 0.031 0.356 -0.325 -8.562 4.055 0.068 N1 #13 C7 #9 4.605 -0.046 0.013 -0.059 9.448 4.055 0.068 N1 #13 C8 #10 3.239 0.415 0.999 -0.584 10.031 4.055 0.068 N1 #13 C9 #11 3.137 0.445 1.055 -0.610 -40.986 3.938 0.070 H1 #14 O1 #1 2.750 0.082 0.309 -0.227 -3.735 3.280 0.036 H1 #14 C1 #3 4.055 -0.021 0.010 -0.032 0.667 3.793 0.025 H1 #14 C3 #5 3.436 -0.009 0.085 -0.094 0.000 3.793 0.025 H1 #14 C7 #9 3.426 -0.008 0.088 -0.095 -1.612 3.793 0.025 H1 #14 C8 #10 3.925 -0.023 0.016 -0.039 -1.879 3.793 0.025 H2 #15 C3 #5 3.889 -0.024 0.018 -0.042 0.000 3.793 0.025 H2 #15 C4 #6 3.368 0.001 0.107 -0.107 1.530 3.793 0.025 H2 #15 C8 #10 3.416 -0.007 0.091 -0.097 -1.617 3.793 0.025 H2 #15 H1 #14 2.507 0.041 0.171 -0.130 2.192 2.970 0.022 H3 #16 C3 #5 3.406 -0.005 0.094 -0.099 0.000 3.793 0.025 H3 #16 C4 #6 3.832 -0.024 0.022 -0.046 1.796 3.793 0.025 H3 #16 C5 #7 3.414 -0.006 0.091 -0.098 -1.617 3.793 0.025 H3 #16 H2 #15 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H4 #17 C2 #4 2.988 0.188 0.419 -0.231 1.021 3.793 0.025 H4 #17 C4 #6 3.395 -0.004 0.098 -0.101 1.518 3.793 0.025 H4 #17 C5 #7 3.928 -0.023 0.016 -0.039 -1.878 3.793 0.025 H4 #17 C6 #8 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025 H4 #17 N1 #13 3.139 0.007 0.143 -0.136 -13.794 3.563 0.030 H4 #17 H3 #16 2.487 0.051 0.187 -0.137 2.209 2.970 0.022 H5 #18 O2 #2 2.494 0.468 0.895 -0.427 0.000 3.280 0.036 H5 #18 C1 #3 3.430 -0.008 0.086 -0.095 0.000 3.793 0.025 H6 #19 O1 #1 2.758 0.077 0.300 -0.223 0.000 3.280 0.036 H6 #19 O2 #2 3.096 -0.030 0.075 -0.105 0.000 3.280 0.036 H6 #19 C1 #3 2.789 0.491 0.850 -0.359 0.000 3.793 0.025 H6 #19 C4 #6 4.061 -0.021 0.010 -0.031 0.000 3.793 0.025 H7 #20 O1 #1 2.757 0.077 0.301 -0.224 0.000 3.280 0.036 H7 #20 O2 #2 3.076 -0.029 0.081 -0.110 0.000 3.280 0.036 H7 #20 C1 #3 2.809 0.450 0.792 -0.343 0.000 3.793 0.025 H8 #21 C1 #3 3.340 -0.031 0.040 -0.071 1.616 3.403 0.031 H8 #21 C3 #5 2.757 0.149 0.395 -0.246 0.000 3.403 0.031 H8 #21 C8 #10 3.077 -0.011 0.110 -0.121 -6.371 3.403 0.031 H8 #21 H4 #17 2.653 -0.019 0.040 -0.059 7.373 2.792 0.021 H9 #22 O2 #2 2.430 -0.019 0.020 -0.039 -30.528 2.443 0.019 H9 #22 C1 #3 2.692 0.225 0.512 -0.287 1.998 3.403 0.031 H9 #22 C3 #5 3.374 -0.031 0.035 -0.066 0.000 3.403 0.031 H9 #22 C9 #11 2.894 0.012 0.165 -0.154 26.799 3.299 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (1,2-BENZISOXAZOL-3-YL)-METHANESULFONAMIDE (ANTIEPILEPTIC D 981051422 New Structure Name/Conformational Index: VUXPUZ RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 4 SUBRING 1 has 6 PI electrons SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2N O1 #2 O2S O2 #3 O2S O3 #4 OFUR N1 #5 NSO2 N2 #6 N5A C1 #7 CR C2 #8 C5B C3 #9 C5B C4 #10 C5A C5 #11 CB C6 #12 CB C7 #13 CB C8 #14 CB H1 #15 HNSO H2 #16 HNSO H3 #17 HC H4 #18 HC H5 #19 HC H6 #20 HC H7 #21 HC H8 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O1 #2 32 O2 #3 32 O3 #4 59 N1 #5 43 N2 #6 65 C1 #7 1 C2 #8 64 C3 #9 64 C4 #10 63 C5 #11 37 C6 #12 37 C7 #13 37 C8 #14 37 H1 #15 28 H2 #16 28 H3 #17 5 H4 #18 5 H5 #19 5 H6 #20 5 H7 #21 5 H8 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O1 #2 0.000 O2 #3 0.000 O3 #4 0.000 N1 #5 0.000 N2 #6 0.000 C1 #7 0.000 C2 #8 0.000 C3 #9 0.000 C4 #10 0.000 C5 #11 0.000 C6 #12 0.000 C7 #13 0.000 C8 #14 0.000 H1 #15 0.000 H2 #16 0.000 H3 #17 0.000 H4 #18 0.000 H5 #19 0.000 H6 #20 0.000 H7 #21 0.000 H8 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.333 O1 #2 -0.650 O2 #3 -0.650 O3 #4 -0.019 N1 #5 -0.978 N2 #6 -0.410 C1 #7 0.286 C2 #8 0.108 C3 #9 0.000 C4 #10 0.140 C5 #11 -0.150 C6 #12 -0.150 C7 #13 -0.150 C8 #14 -0.150 H1 #15 0.420 H2 #16 0.420 H3 #17 0.000 H4 #18 0.000 H5 #19 0.150 H6 #20 0.150 H7 #21 0.150 H8 #22 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -50.22073 Bond Stretching 1.73557 Angle Bending 6.06908 Out-of-Plane Bending 0.01617 Stretch-Bend -0.09810 Bond Torsion Rotatable Bonds -1.94648 Ring Bonds 0.03402 Total Torsion -1.91246 Nonbonded vdW Repulsion 31.24450 vdW Attraction -18.03078 Net vdW 13.21372 Electrostatic -69.24471 RMS gradient = 3.33E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O1 #2 18 32 0 1.444 1.450 -0.006 0.031 10.748 S1 #1 O2 #3 18 32 0 1.446 1.450 -0.004 0.015 10.748 S1 #1 N1 #5 18 43 0 1.685 1.710 -0.025 0.154 3.301 S1 #1 C1 #7 18 1 0 1.796 1.772 0.024 0.125 3.258 O3 #4 N2 #6 59 65 0 1.384 1.388 -0.004 0.005 4.756 O3 #4 C4 #10 59 63 0 1.358 1.360 -0.002 0.001 5.787 N1 #5 H1 #15 43 28 0 1.023 1.028 -0.005 0.011 6.265 N1 #5 H2 #16 43 28 0 1.022 1.028 -0.006 0.014 6.265 N2 #6 C2 #8 65 64 0 1.342 1.335 0.007 0.030 8.258 C1 #7 C2 #8 1 64 0 1.482 1.469 0.013 0.054 4.518 C1 #7 H3 #17 1 5 0 1.095 1.093 0.002 0.001 4.766 C1 #7 H4 #18 1 5 0 1.095 1.093 0.002 0.002 4.766 C2 #8 C3 #9 64 64 0 1.421 1.418 0.003 0.003 4.313 C3 #9 C4 #10 64 63 0 1.384 1.377 0.007 0.026 7.118 C3 #9 C8 #14 64 37 0 1.406 1.379 0.027 0.301 6.161 C4 #10 C5 #11 63 37 0 1.392 1.372 0.020 0.173 6.095 C5 #11 C6 #12 37 37 0 1.398 1.374 0.024 0.229 5.573 C5 #11 H5 #19 37 5 0 1.083 1.084 -0.001 0.000 5.306 C6 #12 C7 #13 37 37 0 1.398 1.374 0.024 0.219 5.573 C6 #12 H6 #20 37 5 0 1.088 1.084 0.004 0.007 5.306 C7 #13 C8 #14 37 37 0 1.403 1.374 0.029 0.325 5.573 C7 #13 H7 #21 37 5 0 1.089 1.084 0.005 0.008 5.306 C8 #14 H8 #22 37 5 0 1.087 1.084 0.003 0.003 5.306 TOTAL BOND STRAIN ENERGY = 1.7356 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 122.250 120.924 1.326 0.060 1.569 O1 S1 #1 N1 32 18 43 0 104.443 108.548 -4.105 0.596 1.569 O1 S1 #1 C1 32 18 1 0 111.215 107.066 4.149 0.530 1.446 O2 S1 #1 N1 32 18 43 0 104.223 108.548 -4.325 0.663 1.569 O2 S1 #1 C1 32 18 1 0 110.349 107.066 3.283 0.334 1.446 N1 S1 #1 C1 43 18 1 0 101.871 98.014 3.857 0.460 1.449 N2 O3 #4 C4 65 59 63 0 109.590 107.755 1.835 0.127 1.750 S1 N1 #5 H1 18 43 28 0 109.390 116.881 -7.491 0.813 0.628 S1 N1 #5 H2 18 43 28 0 109.687 116.881 -7.194 0.748 0.628 H1 N1 #5 H2 28 43 28 0 112.883 112.596 0.287 0.001 0.477 O3 N2 #6 C2 59 65 64 0 105.901 103.452 2.449 0.231 1.788 S1 C1 #7 C2 18 1 64 0 111.910 109.683 2.227 0.117 1.093 S1 C1 #7 H3 18 1 5 0 107.337 106.855 0.482 0.003 0.663 S1 C1 #7 H4 18 1 5 0 106.796 106.855 -0.059 0.000 0.663 C2 C1 #7 H3 64 1 5 0 110.610 110.457 0.153 0.000 0.622 C2 C1 #7 H4 64 1 5 0 111.090 110.457 0.634 0.005 0.622 H3 C1 #7 H4 5 1 5 0 108.930 108.836 0.094 0.000 0.516 N2 C2 #8 C1 65 64 1 0 119.523 120.640 -1.117 0.027 0.963 N2 C2 #8 C3 65 64 64 0 111.313 113.570 -2.257 0.104 0.916 C1 C2 #8 C3 1 64 64 0 129.105 128.061 1.044 0.018 0.766 C2 C3 #9 C4 64 64 63 0 103.793 108.239 -4.446 0.387 0.866 C2 C3 #9 C8 64 64 37 0 137.672 136.087 1.585 0.046 0.854 C4 C3 #9 C8 63 64 37 0 118.535 117.966 0.569 0.006 0.906 O3 C4 #10 C3 59 63 64 0 109.386 110.108 -0.722 0.012 1.035 O3 C4 #10 C5 59 63 37 0 126.098 124.836 1.262 0.036 1.041 C3 C4 #10 C5 64 63 37 0 124.516 122.881 1.635 0.039 0.679 C4 C5 #11 C6 63 37 37 0 116.226 111.243 4.983 0.251 0.478 C4 C5 #11 H5 63 37 5 0 121.575 121.238 0.337 0.002 0.702 C6 C5 #11 H5 37 37 5 0 122.199 120.571 1.628 0.032 0.563 C5 C6 #12 C7 37 37 37 0 121.098 119.977 1.121 0.018 0.669 C5 C6 #12 H6 37 37 5 0 119.391 120.571 -1.180 0.017 0.563 C7 C6 #12 H6 37 37 5 0 119.510 120.571 -1.061 0.014 0.563 C6 C7 #13 C8 37 37 37 0 121.143 119.977 1.166 0.020 0.669 C6 C7 #13 H7 37 37 5 0 119.538 120.571 -1.033 0.013 0.563 C8 C7 #13 H7 37 37 5 0 119.318 120.571 -1.253 0.020 0.563 C3 C8 #14 C7 64 37 37 0 118.480 112.567 5.913 0.311 0.423 C3 C8 #14 H8 64 37 5 0 121.609 121.446 0.163 0.000 0.523 C7 C8 #14 H8 37 37 5 0 119.907 120.571 -0.664 0.005 0.563 TOTAL ANGLE STRAIN ENERGY = 6.0691 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 S1 #1 O2 32 18 32 0 122.250 1.326 -0.006 -0.008 0.404 O2 S1 #1 O1 32 18 32 0 122.250 1.326 -0.004 -0.006 0.404 O1 S1 #1 N1 32 18 43 0 104.443 -4.105 -0.006 0.025 0.384 N1 S1 #1 O1 43 18 32 0 104.443 -4.105 -0.025 0.072 0.281 O1 S1 #1 C1 32 18 1 0 111.215 4.149 -0.006 -0.025 0.390 C1 S1 #1 O1 1 18 32 0 111.215 4.149 0.024 -0.022 -0.091 O2 S1 #1 N1 32 18 43 0 104.223 -4.325 -0.004 0.018 0.384 N1 S1 #1 O2 43 18 32 0 104.223 -4.325 -0.025 0.076 0.281 O2 S1 #1 C1 32 18 1 0 110.349 3.283 -0.004 -0.014 0.390 C1 S1 #1 O2 1 18 32 0 110.349 3.283 0.024 -0.018 -0.091 N1 S1 #1 C1 43 18 1 0 101.871 3.857 -0.025 -0.146 0.607 C1 S1 #1 N1 1 18 43 0 101.871 3.857 0.024 -0.002 -0.008 N2 O3 #4 C4 65 59 63 0 109.590 1.835 -0.004 -0.015 0.874 C4 O3 #4 N2 63 59 65 0 109.590 1.835 -0.002 -0.006 0.723 S1 N1 #5 H1 18 43 28 0 109.390 -7.491 -0.025 0.163 0.350 H1 N1 #5 S1 28 43 18 0 109.390 -7.491 -0.005 0.005 0.050 S1 N1 #5 H2 18 43 28 0 109.687 -7.194 -0.025 0.157 0.350 H2 N1 #5 S1 28 43 18 0 109.687 -7.194 -0.006 0.005 0.050 H1 N1 #5 H2 28 43 28 0 112.883 0.287 -0.005 -0.001 0.150 H2 N1 #5 H1 28 43 28 0 112.883 0.287 -0.006 -0.001 0.150 O3 N2 #6 C2 59 65 64 0 105.901 2.449 -0.004 -0.027 1.177 C2 N2 #6 O3 64 65 59 0 105.901 2.449 0.007 0.026 0.594 S1 C1 #7 C2 18 1 64 0 111.910 2.227 0.024 0.066 0.500 C2 C1 #7 S1 64 1 18 0 111.910 2.227 0.013 0.022 0.300 S1 C1 #7 H3 18 1 5 0 107.337 0.482 0.024 0.006 0.218 H3 C1 #7 S1 5 1 18 0 107.337 0.482 0.002 0.000 0.121 S1 C1 #7 H4 18 1 5 0 106.796 -0.059 0.024 -0.001 0.218 H4 C1 #7 S1 5 1 18 0 106.796 -0.059 0.002 0.000 0.121 C2 C1 #7 H3 64 1 5 0 110.610 0.153 0.013 0.002 0.300 H3 C1 #7 C2 5 1 64 0 110.610 0.153 0.002 0.000 0.100 C2 C1 #7 H4 64 1 5 0 111.090 0.634 0.013 0.006 0.300 H4 C1 #7 C2 5 1 64 0 111.090 0.634 0.002 0.000 0.100 H3 C1 #7 H4 5 1 5 0 108.930 0.094 0.002 0.000 0.115 H4 C1 #7 H3 5 1 5 0 108.930 0.094 0.002 0.000 0.115 N2 C2 #8 C1 65 64 1 0 119.523 -1.117 0.007 -0.006 0.300 C1 C2 #8 N2 1 64 65 0 119.523 -1.117 0.013 -0.011 0.300 N2 C2 #8 C3 65 64 64 0 111.313 -2.257 0.007 -0.016 0.403 C3 C2 #8 N2 64 64 65 0 111.313 -2.257 0.003 -0.001 0.079 C1 C2 #8 C3 1 64 64 0 129.105 1.044 0.013 0.010 0.300 C3 C2 #8 C1 64 64 1 0 129.105 1.044 0.003 0.002 0.300 C2 C3 #9 C4 64 64 63 0 103.793 -4.446 0.003 -0.001 0.030 C4 C3 #9 C2 63 64 64 0 103.793 -4.446 0.007 -0.017 0.206 C2 C3 #9 C8 64 64 37 0 137.672 1.585 0.003 0.005 0.377 C8 C3 #9 C2 37 64 64 0 137.672 1.585 0.027 0.030 0.277 C4 C3 #9 C8 63 64 37 0 118.535 0.569 0.007 0.003 0.299 C8 C3 #9 C4 37 64 63 0 118.535 0.569 0.027 0.002 0.059 O3 C4 #10 C3 59 63 64 0 109.386 -0.722 -0.002 0.003 0.852 C3 C4 #10 O3 64 63 59 0 109.386 -0.722 0.007 -0.004 0.332 O3 C4 #10 C5 59 63 37 0 126.098 1.262 -0.002 -0.002 0.300 C5 C4 #10 O3 37 63 59 0 126.098 1.262 0.020 0.019 0.300 C3 C4 #10 C5 64 63 37 0 124.516 1.635 0.007 0.015 0.497 C5 C4 #10 C3 37 63 64 0 124.516 1.635 0.020 -0.004 -0.045 C4 C5 #11 C6 63 37 37 0 116.226 4.983 0.020 -0.055 -0.215 C6 C5 #11 C4 37 37 63 0 116.226 4.983 0.024 -0.053 -0.173 C4 C5 #11 H5 63 37 5 0 121.575 0.337 0.020 0.007 0.434 H5 C5 #11 C4 5 37 63 0 121.575 0.337 -0.001 0.000 0.216 C6 C5 #11 H5 37 37 5 0 122.199 1.628 0.024 0.025 0.250 H5 C5 #11 C6 5 37 37 0 122.199 1.628 -0.001 -0.001 0.279 C5 C6 #12 C7 37 37 37 0 121.098 1.121 0.024 -0.028 -0.411 C7 C6 #12 C5 37 37 37 0 121.098 1.121 0.024 -0.028 -0.411 C5 C6 #12 H6 37 37 5 0 119.391 -1.180 0.024 -0.018 0.250 H6 C6 #12 C5 5 37 37 0 119.391 -1.180 0.004 -0.004 0.279 C7 C6 #12 H6 37 37 5 0 119.510 -1.061 0.024 -0.016 0.250 H6 C6 #12 C7 5 37 37 0 119.510 -1.061 0.004 -0.003 0.279 C6 C7 #13 C8 37 37 37 0 121.143 1.166 0.024 -0.029 -0.411 C8 C7 #13 C6 37 37 37 0 121.143 1.166 0.029 -0.035 -0.411 C6 C7 #13 H7 37 37 5 0 119.538 -1.033 0.024 -0.016 0.250 H7 C7 #13 C6 5 37 37 0 119.538 -1.033 0.005 -0.003 0.279 C8 C7 #13 H7 37 37 5 0 119.318 -1.253 0.029 -0.023 0.250 H7 C7 #13 C8 5 37 37 0 119.318 -1.253 0.005 -0.004 0.279 C3 C8 #14 C7 64 37 37 0 118.480 5.913 0.027 -0.091 -0.229 C7 C8 #14 C3 37 37 64 0 118.480 5.913 0.029 -0.100 -0.229 C3 C8 #14 H8 64 37 5 0 121.609 0.163 0.027 0.004 0.364 H8 C8 #14 C3 5 37 64 0 121.609 0.163 0.003 0.000 0.167 C7 C8 #14 H8 37 37 5 0 119.907 -0.664 0.029 -0.012 0.250 H8 C8 #14 C7 5 37 37 0 119.907 -0.664 0.003 -0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0981 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 N1 H1 H2 #16 18 43 28 28 -51.047 0.000 0.000 S1 N1 H2 H1 #15 18 43 28 28 51.178 0.000 0.000 H1 N1 H2 S1 #1 28 43 28 18 -52.770 0.000 0.000 N2 C2 C1 C3 #9 65 64 1 64 2.390 0.005 0.040 N2 C2 C3 C1 #7 65 64 64 1 -2.233 0.004 0.040 C1 C2 C3 N2 #6 1 64 64 65 2.681 0.006 0.040 C2 C3 C4 C8 #14 64 64 63 37 -0.131 0.000 -0.011 C2 C3 C8 C4 #10 64 64 37 63 0.189 0.000 -0.011 C4 C3 C8 C2 #8 63 64 37 64 -0.145 0.000 -0.011 O3 C4 C3 C5 #11 59 63 64 37 0.203 0.000 0.050 O3 C4 C5 C3 #9 59 63 37 64 -0.237 0.000 0.050 C3 C4 C5 O3 #4 64 63 37 59 0.233 0.000 0.050 C4 C5 C6 H5 #19 63 37 37 5 0.000 0.000 0.008 C4 C5 H5 C6 #12 63 37 5 37 0.000 0.000 0.008 C6 C5 H5 C4 #10 37 37 5 63 0.000 0.000 0.008 C5 C6 C7 H6 #20 37 37 37 5 -0.105 0.000 0.015 C5 C6 H6 C7 #13 37 37 5 37 0.103 0.000 0.015 C7 C6 H6 C5 #11 37 37 5 37 -0.103 0.000 0.015 C6 C7 C8 H7 #21 37 37 37 5 -0.282 0.000 0.015 C6 C7 H7 C8 #14 37 37 5 37 0.277 0.000 0.015 C8 C7 H7 C6 #12 37 37 5 37 -0.276 0.000 0.015 C3 C8 C7 H8 #22 64 37 37 5 0.563 0.000 0.012 C3 C8 H8 C7 #13 64 37 5 37 -0.581 0.000 0.012 C7 C8 H8 C3 #9 37 37 5 64 0.571 0.000 0.012 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0162 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C1 #7 C2 #8 N2 18 1 64 65 0 113.446 0.000 0.000 0.000 0.000 S1 C1 #7 C2 #8 C3 18 1 64 64 0 -69.634 0.000 0.000 0.000 0.000 O1 S1 #1 N1 #5 H1 32 18 43 28 0 -0.318 0.528 0.528 0.342 0.000 O1 S1 #1 N1 #5 H2 32 18 43 28 0 123.997 0.351 0.528 0.342 0.000 O1 S1 #1 C1 #7 C2 32 18 1 64 0 -64.060 0.001 0.000 0.000 0.100 O1 S1 #1 C1 #7 H3 32 18 1 5 0 174.405 0.014 0.000 0.585 0.388 O1 S1 #1 C1 #7 H4 32 18 1 5 0 57.712 0.419 0.000 0.585 0.388 O2 S1 #1 N1 #5 H1 32 18 43 28 0 -129.645 0.298 0.528 0.342 0.000 O2 S1 #1 N1 #5 H2 32 18 43 28 0 -5.329 0.530 0.528 0.342 0.000 O2 S1 #1 C1 #7 C2 32 18 1 64 0 74.921 0.014 0.000 0.000 0.100 O2 S1 #1 C1 #7 H3 32 18 1 5 0 -46.614 0.355 0.000 0.585 0.388 O2 S1 #1 C1 #7 H4 32 18 1 5 0 -163.308 0.118 0.000 0.585 0.388 O3 N2 #6 C2 #8 C1 59 65 64 1 0 178.862 0.003 0.000 7.000 0.000 O3 N2 #6 C2 #8 C3 59 65 64 64 0 1.428 0.004 0.000 7.000 0.000 O3 C4 #10 C3 #9 C2 59 63 64 64 0 0.460 0.000 0.000 7.000 0.000 O3 C4 #10 C3 #9 C8 59 63 64 37 0 -179.391 0.001 0.000 7.000 0.000 O3 C4 #10 C5 #11 C6 59 63 37 37 0 179.567 0.000 0.000 7.000 0.000 O3 C4 #10 C5 #11 H5 59 63 37 5 0 -0.445 0.000 0.000 7.000 0.000 N1 S1 #1 C1 #7 C2 43 18 1 64 0 -174.853 0.002 0.000 0.000 0.100 N1 S1 #1 C1 #7 H3 43 18 1 5 0 63.612 -0.330 0.000 -0.412 0.121 N1 S1 #1 C1 #7 H4 43 18 1 5 0 -53.081 -0.259 0.000 -0.412 0.121 N2 O3 #4 C4 #10 C3 65 59 63 64 0 0.385 0.000 0.000 7.000 0.000 N2 O3 #4 C4 #10 C5 65 59 63 37 0 -179.364 0.001 0.000 7.000 0.000 N2 C2 #8 C1 #7 H3 65 64 1 5 0 -126.923 0.000 0.000 0.000 0.000 N2 C2 #8 C1 #7 H4 65 64 1 5 0 -5.824 0.000 0.000 0.000 0.000 N2 C2 #8 C3 #9 C4 65 64 64 63 0 -1.193 0.003 0.000 7.000 0.000 N2 C2 #8 C3 #9 C8 65 64 64 37 0 178.613 0.004 0.000 7.000 0.000 C1 S1 #1 N1 #5 H1 1 18 43 28 0 115.530 -2.080 -1.508 -1.816 -0.175 C1 S1 #1 N1 #5 H2 1 18 43 28 0 -120.154 -1.908 -1.508 -1.816 -0.175 C1 C2 #8 C3 #9 C4 1 64 64 63 0 -178.315 0.006 0.000 7.000 0.000 C1 C2 #8 C3 #9 C8 1 64 64 37 0 1.490 0.005 0.000 7.000 0.000 C2 N2 #6 O3 #4 C4 64 65 59 63 0 -1.113 0.003 0.000 7.000 0.000 C2 C3 #9 C4 #10 C5 64 64 63 37 0 -179.787 0.000 0.000 7.000 0.000 C2 C3 #9 C8 #14 C7 64 64 37 37 0 179.852 0.000 0.000 7.000 0.000 C2 C3 #9 C8 #14 H8 64 64 37 5 0 0.513 0.001 0.000 7.000 0.000 C3 C2 #8 C1 #7 H3 64 64 1 5 0 49.996 0.000 0.000 0.000 0.000 C3 C2 #8 C1 #7 H4 64 64 1 5 0 171.095 0.000 0.000 0.000 0.000 C3 C4 #10 C5 #11 C6 64 63 37 37 0 -0.146 0.000 0.000 7.000 0.000 C3 C4 #10 C5 #11 H5 64 63 37 5 0 179.843 0.000 0.000 7.000 0.000 C3 C8 #14 C7 #13 C6 64 37 37 37 0 0.176 0.000 0.000 7.000 0.000 C3 C8 #14 C7 #13 H7 64 37 37 5 0 -179.501 0.001 0.000 7.000 0.000 C4 C3 #9 C8 #14 C7 63 64 37 37 0 -0.363 0.000 0.000 7.000 0.000 C4 C3 #9 C8 #14 H8 63 64 37 5 0 -179.702 0.000 0.000 7.000 0.000 C4 C5 #11 C6 #12 C7 63 37 37 37 0 -0.060 0.000 0.000 7.000 0.000 C4 C5 #11 C6 #12 H6 63 37 37 5 0 179.820 0.000 0.000 7.000 0.000 C5 C4 #10 C3 #9 C8 37 63 64 37 0 0.362 0.000 0.000 7.000 0.000 C5 C6 #12 C7 #13 C8 37 37 37 37 0 0.040 0.000 0.000 7.000 0.000 C5 C6 #12 C7 #13 H7 37 37 37 5 0 179.716 0.000 0.000 7.000 0.000 C6 C7 #13 C8 #14 H8 37 37 37 5 0 179.527 0.000 0.000 7.000 0.000 C7 C6 #12 C5 #11 H5 37 37 37 5 0 179.951 0.000 0.000 7.000 0.000 C8 C7 #13 C6 #12 H6 37 37 37 5 0 -179.840 0.000 0.000 7.000 0.000 H5 C5 #11 C6 #12 H6 5 37 37 5 0 -0.169 0.000 0.000 7.000 0.000 H6 C6 #12 C7 #13 H7 5 37 37 5 0 -0.163 0.000 0.000 7.000 0.000 H7 C7 #13 C8 #14 H8 5 37 37 5 0 -0.150 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -1.9125 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -57.977 13.214 31.244 -18.031 -69.245 -1.946 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N2 #6 S1 #1 3.688 -0.106 0.323 -0.430 -36.380 3.945 0.138 N2 #6 O1 #2 3.757 -0.072 0.074 -0.147 23.226 3.767 0.072 C1 #7 O3 #4 3.589 -0.062 0.115 -0.176 -0.374 3.747 0.067 C2 #8 O1 #2 3.213 0.289 0.785 -0.496 -5.348 3.955 0.064 C2 #8 O2 #3 3.300 0.165 0.583 -0.418 -5.210 3.955 0.064 C2 #8 N1 #5 4.049 -0.068 0.069 -0.137 -6.406 4.055 0.068 C3 #9 S1 #1 3.465 0.247 1.044 -0.797 0.000 4.100 0.133 C3 #9 O1 #2 4.032 -0.063 0.050 -0.113 0.000 3.955 0.064 C3 #9 O2 #3 3.474 0.021 0.320 -0.299 0.000 3.955 0.064 C4 #10 S1 #1 4.588 -0.097 0.031 -0.127 13.359 4.100 0.133 C4 #10 C1 #7 3.665 -0.016 0.249 -0.265 2.686 4.075 0.067 C5 #11 N2 #6 3.590 0.008 0.308 -0.300 4.205 4.055 0.068 C5 #11 C2 #8 3.563 0.107 0.497 -0.391 -1.115 4.193 0.068 C6 #12 O3 #4 3.665 -0.047 0.140 -0.188 0.192 3.916 0.061 C6 #12 N2 #6 4.578 -0.047 0.014 -0.061 4.410 4.055 0.068 C6 #12 C2 #8 4.170 -0.068 0.073 -0.141 -1.273 4.193 0.068 C6 #12 C3 #9 2.797 3.930 5.773 -1.843 0.000 4.193 0.068 C7 #13 O2 #3 4.520 -0.042 0.011 -0.054 7.085 3.955 0.064 C7 #13 O3 #4 4.084 -0.057 0.035 -0.092 0.230 3.916 0.061 C7 #13 N2 #6 4.613 -0.046 0.013 -0.058 4.377 4.055 0.068 C7 #13 C2 #8 3.817 -0.031 0.220 -0.250 -1.042 4.193 0.068 C7 #13 C4 #10 2.736 4.841 6.958 -2.117 -1.877 4.193 0.068 C8 #14 S1 #1 3.859 -0.109 0.287 -0.396 -16.983 4.100 0.133 C8 #14 O2 #3 3.309 0.155 0.565 -0.411 9.640 3.955 0.064 C8 #14 O3 #4 3.552 -0.024 0.206 -0.230 0.198 3.916 0.061 C8 #14 N2 #6 3.677 -0.026 0.231 -0.257 4.107 4.055 0.068 C8 #14 C1 #7 3.401 0.169 0.600 -0.431 -3.098 4.075 0.067 C8 #14 C5 #11 2.846 3.309 4.959 -1.650 1.935 4.193 0.068 H1 #15 O1 #2 2.424 -0.018 0.027 -0.045 -27.483 2.494 0.019 H1 #15 C1 #7 3.349 -0.032 0.025 -0.057 8.809 3.276 0.033 H2 #16 O2 #3 2.427 -0.018 0.026 -0.045 -27.447 2.494 0.019 H2 #16 C1 #7 3.387 -0.032 0.022 -0.053 8.711 3.276 0.033 H3 #17 O1 #2 3.563 -0.031 0.017 -0.048 0.000 3.368 0.034 H3 #17 O2 #3 2.806 0.092 0.318 -0.226 0.000 3.368 0.034 H3 #17 N1 #5 2.894 0.135 0.364 -0.230 0.000 3.563 0.030 H3 #17 N2 #6 3.201 -0.006 0.113 -0.120 0.000 3.563 0.030 H3 #17 C3 #9 2.907 0.285 0.560 -0.275 0.000 3.793 0.025 H3 #17 C8 #14 3.358 0.003 0.111 -0.109 0.000 3.793 0.025 H4 #18 O1 #2 2.889 0.040 0.227 -0.187 0.000 3.368 0.034 H4 #18 O2 #3 3.535 -0.032 0.018 -0.050 0.000 3.368 0.034 H4 #18 N1 #5 2.791 0.250 0.540 -0.290 0.000 3.563 0.030 H4 #18 N2 #6 2.544 0.843 1.367 -0.524 0.000 3.563 0.030 H4 #18 C3 #9 3.489 -0.015 0.070 -0.085 0.000 3.793 0.025 H5 #19 O3 #4 2.765 0.071 0.291 -0.220 -0.253 3.280 0.036 H5 #19 C3 #9 3.433 -0.009 0.085 -0.094 0.000 3.793 0.025 H5 #19 C7 #13 3.427 -0.008 0.087 -0.095 -1.612 3.793 0.025 H5 #19 C8 #14 3.929 -0.023 0.016 -0.039 -1.878 3.793 0.025 H6 #20 C3 #9 3.885 -0.024 0.018 -0.042 0.000 3.793 0.025 H6 #20 C4 #10 3.364 0.002 0.109 -0.107 1.532 3.793 0.025 H6 #20 C8 #14 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025 H6 #20 H5 #19 2.510 0.040 0.169 -0.129 2.189 2.970 0.022 H7 #21 C3 #9 3.401 -0.004 0.096 -0.100 0.000 3.793 0.025 H7 #21 C4 #10 3.825 -0.024 0.022 -0.047 1.800 3.793 0.025 H7 #21 C5 #11 3.414 -0.006 0.091 -0.098 -1.617 3.793 0.025 H7 #21 H6 #20 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H8 #22 S1 #1 3.504 -0.051 0.089 -0.140 18.681 3.643 0.054 H8 #22 O2 #3 2.666 0.244 0.558 -0.314 -11.920 3.368 0.034 H8 #22 C1 #7 3.308 -0.017 0.081 -0.097 4.245 3.599 0.028 H8 #22 C2 #8 3.026 0.153 0.366 -0.213 1.309 3.793 0.025 H8 #22 C4 #10 3.397 -0.004 0.097 -0.101 1.517 3.793 0.025 H8 #22 C5 #11 3.932 -0.023 0.015 -0.039 -1.876 3.793 0.025 H8 #22 C6 #12 3.419 -0.007 0.090 -0.097 -1.615 3.793 0.025 H8 #22 H3 #17 3.048 -0.021 0.015 -0.036 0.000 2.970 0.022 H8 #22 H7 #21 2.478 0.055 0.195 -0.140 2.217 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ETHYL 4H-FURO(3,2-B)PYRROLE-5-CARBOXYLATE 981051422 New Structure Name/Conformational Index: VUXREL RING 1 HAS 2 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons PI PAIR ON SP2-N 8 SUBRING 2 has 6 PI electrons SUBRING 1 IS AROMATIC SUBRING 2 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR C1 #2 C5A C2 #3 C5B C3 #4 C5 C4 #5 C5 C5 #6 C5B C6 #7 C5A N1 #8 NPYL C7 #9 COO O2 #10 O=CO O3 #11 OC=O C8 #12 CR C9 #13 CR H1 #14 HC H2 #15 HC H3 #16 HC H4 #17 HPYL H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 C1 #2 63 C2 #3 64 C3 #4 78 C4 #5 78 C5 #6 64 C6 #7 63 N1 #8 39 C7 #9 3 O2 #10 7 O3 #11 6 C8 #12 1 C9 #13 1 H1 #14 5 H2 #15 5 H3 #16 5 H4 #17 23 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C1 #2 0.000 C2 #3 0.000 C3 #4 0.000 C4 #5 0.000 C5 #6 0.000 C6 #7 0.000 N1 #8 0.000 C7 #9 0.000 O2 #10 0.000 O3 #11 0.000 C8 #12 0.000 C9 #13 0.000 H1 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.309 C1 #2 -0.010 C2 #3 -0.163 C3 #4 -0.051 C4 #5 0.182 C5 #6 -0.163 C6 #7 -0.237 N1 #8 -0.054 C7 #9 0.805 O2 #10 -0.570 O3 #11 -0.430 C8 #12 0.280 C9 #13 0.000 H1 #14 0.150 H2 #15 0.150 H3 #16 0.150 H4 #17 0.270 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -4.36874 Bond Stretching 1.31807 Angle Bending 5.67698 Out-of-Plane Bending 0.00000 Stretch-Bend -0.23579 Bond Torsion Rotatable Bonds -2.15424 Ring Bonds 0.00000 Total Torsion -2.15424 Nonbonded vdW Repulsion 18.96147 vdW Attraction -12.73681 Net vdW 6.22466 Electrostatic -15.19842 RMS gradient = 3.47E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C1 #2 59 63 0 1.366 1.360 0.006 0.013 5.787 O1 #1 C4 #5 59 78 0 1.357 1.364 -0.007 0.021 6.127 C1 #2 C2 #3 63 64 0 1.378 1.377 0.001 0.000 7.118 C1 #2 H1 #14 63 5 0 1.082 1.080 0.002 0.001 5.531 C2 #3 C3 #4 64 78 0 1.409 1.422 -0.013 0.069 5.492 C2 #3 H2 #15 64 5 0 1.079 1.080 -0.001 0.000 5.506 C3 #4 C4 #5 78 78 0 1.347 1.374 -0.027 0.305 5.573 C3 #4 N1 #8 78 39 0 1.367 1.369 -0.002 0.002 6.137 C4 #5 C5 #6 78 64 0 1.402 1.422 -0.020 0.160 5.492 C5 #6 C6 #7 64 63 0 1.394 1.377 0.017 0.150 7.118 C5 #6 H3 #16 64 5 0 1.081 1.080 0.001 0.000 5.506 C6 #7 N1 #8 63 39 0 1.390 1.364 0.026 0.288 6.301 C6 #7 C7 #9 63 3 1 1.446 1.423 0.023 0.198 5.468 N1 #8 H4 #17 39 23 0 1.013 1.012 0.001 0.001 7.112 C7 #9 O2 #10 3 7 0 1.224 1.222 0.002 0.004 12.950 C7 #9 O3 #11 3 6 0 1.361 1.355 0.006 0.013 5.801 O3 #11 C8 #12 6 1 0 1.431 1.418 0.013 0.062 5.047 C8 #12 C9 #13 1 1 0 1.516 1.508 0.008 0.021 4.258 C8 #12 H5 #18 1 5 0 1.096 1.093 0.003 0.003 4.766 C8 #12 H6 #19 1 5 0 1.096 1.093 0.003 0.003 4.766 C9 #13 H7 #20 1 5 0 1.095 1.093 0.002 0.001 4.766 C9 #13 H8 #21 1 5 0 1.094 1.093 0.001 0.000 4.766 C9 #13 H9 #22 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 1.3181 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 63 59 78 0 104.422 101.179 3.243 0.386 1.713 O1 C1 #2 C2 59 63 64 0 113.082 110.108 2.974 0.197 1.035 O1 C1 #2 H1 59 63 5 0 114.306 114.076 0.230 0.001 0.784 C2 C1 #2 H1 64 63 5 0 132.611 131.721 0.890 0.010 0.577 C1 C2 #3 C3 63 64 78 0 102.694 105.176 -2.482 0.161 1.172 C1 C2 #3 H2 63 64 5 0 127.550 126.170 1.380 0.021 0.501 C3 C2 #3 H2 78 64 5 0 129.757 127.331 2.426 0.061 0.482 C2 C3 #4 C4 64 78 78 0 109.016 111.834 -2.818 0.184 1.038 C2 C3 #4 N1 64 78 39 0 143.746 138.714 5.032 0.393 0.734 C4 C3 #4 N1 78 78 39 0 107.238 109.426 -2.188 0.128 1.202 O1 C4 #5 C3 59 78 78 0 110.786 105.916 4.870 0.725 1.443 O1 C4 #5 C5 59 78 64 0 137.869 128.471 9.398 1.742 0.963 C3 C4 #5 C5 78 78 64 0 111.345 111.834 -0.489 0.005 1.038 C4 C5 #6 C6 78 64 63 0 104.216 105.176 -0.960 0.024 1.172 C4 C5 #6 H3 78 64 5 0 128.317 127.331 0.986 0.010 0.482 C6 C5 #6 H3 63 64 5 0 127.467 126.170 1.297 0.018 0.501 C5 C6 #7 N1 64 63 39 0 108.707 107.255 1.453 0.037 0.813 C5 C6 #7 C7 64 63 3 1 129.968 130.065 -0.097 0.000 0.766 N1 C6 #7 C7 39 63 3 1 121.324 125.395 -4.071 0.336 0.900 C3 N1 #8 C6 78 39 63 0 108.493 105.800 2.693 0.203 1.300 C3 N1 #8 H4 78 39 23 0 124.947 124.000 0.947 0.011 0.581 C6 N1 #8 H4 63 39 23 0 126.560 127.770 -1.210 0.018 0.551 C6 C7 #9 O2 63 3 7 1 124.417 126.456 -2.039 0.096 1.036 C6 C7 #9 O3 63 3 6 1 110.251 109.082 1.169 0.040 1.339 O2 C7 #9 O3 7 3 6 0 125.332 124.425 0.907 0.021 1.155 C7 O3 #11 C8 3 6 1 0 114.186 108.055 6.131 0.728 0.923 O3 C8 #12 C9 6 1 1 0 108.172 108.133 0.039 0.000 0.992 O3 C8 #12 H5 6 1 5 0 109.759 108.577 1.182 0.024 0.781 O3 C8 #12 H6 6 1 5 0 109.758 108.577 1.181 0.024 0.781 C9 C8 #12 H5 1 1 5 0 109.711 110.549 -0.838 0.010 0.636 C9 C8 #12 H6 1 1 5 0 109.708 110.549 -0.841 0.010 0.636 H5 C8 #12 H6 5 1 5 0 109.711 108.836 0.875 0.009 0.516 C8 C9 #13 H7 1 1 5 0 110.613 110.549 0.064 0.000 0.636 C8 C9 #13 H8 1 1 5 0 110.901 110.549 0.352 0.002 0.636 C8 C9 #13 H9 1 1 5 0 110.610 110.549 0.061 0.000 0.636 H7 C9 #13 H8 5 1 5 0 108.849 108.836 0.013 0.000 0.516 H7 C9 #13 H9 5 1 5 0 106.904 108.836 -1.932 0.043 0.516 H8 C9 #13 H9 5 1 5 0 108.852 108.836 0.016 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 5.6770 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 O1 #1 C4 63 59 78 0 104.422 3.243 0.006 0.014 0.300 C4 O1 #1 C1 78 59 63 0 104.422 3.243 -0.007 -0.017 0.300 O1 C1 #2 C2 59 63 64 0 113.082 2.974 0.006 0.036 0.852 C2 C1 #2 O1 64 63 59 0 113.082 2.974 0.001 0.002 0.332 O1 C1 #2 H1 59 63 5 0 114.306 0.230 0.006 0.002 0.588 H1 C1 #2 O1 5 63 59 0 114.306 0.230 0.002 0.000 0.067 C2 C1 #2 H1 64 63 5 0 132.611 0.890 0.001 0.001 0.370 H1 C1 #2 C2 5 63 64 0 132.611 0.890 0.002 0.000 0.055 C1 C2 #3 C3 63 64 78 0 102.694 -2.482 0.001 -0.001 0.300 C3 C2 #3 C1 78 64 63 0 102.694 -2.482 -0.013 0.024 0.300 C1 C2 #3 H2 63 64 5 0 127.550 1.380 0.001 0.001 0.345 H2 C2 #3 C1 5 64 63 0 127.550 1.380 -0.001 0.000 0.086 C3 C2 #3 H2 78 64 5 0 129.757 2.426 -0.013 -0.024 0.300 H2 C2 #3 C3 5 64 78 0 129.757 2.426 -0.001 0.000 0.100 C2 C3 #4 C4 64 78 78 0 109.016 -2.818 -0.013 0.028 0.300 C4 C3 #4 C2 78 78 64 0 109.016 -2.818 -0.027 0.057 0.300 C2 C3 #4 N1 64 78 39 0 143.746 5.032 -0.013 -0.050 0.300 N1 C3 #4 C2 39 78 64 0 143.746 5.032 -0.002 -0.008 0.300 C4 C3 #4 N1 78 78 39 0 107.238 -2.188 -0.027 0.044 0.300 N1 C3 #4 C4 39 78 78 0 107.238 -2.188 -0.002 0.004 0.300 O1 C4 #5 C3 59 78 78 0 110.786 4.870 -0.007 -0.025 0.300 C3 C4 #5 O1 78 78 59 0 110.786 4.870 -0.027 -0.099 0.300 O1 C4 #5 C5 59 78 64 0 137.869 9.398 -0.007 -0.049 0.300 C5 C4 #5 O1 64 78 59 0 137.869 9.398 -0.020 -0.140 0.300 C3 C4 #5 C5 78 78 64 0 111.345 -0.489 -0.027 0.010 0.300 C5 C4 #5 C3 64 78 78 0 111.345 -0.489 -0.020 0.007 0.300 C4 C5 #6 C6 78 64 63 0 104.216 -0.960 -0.020 0.014 0.300 C6 C5 #6 C4 63 64 78 0 104.216 -0.960 0.017 -0.013 0.300 C4 C5 #6 H3 78 64 5 0 128.317 0.986 -0.020 -0.015 0.300 H3 C5 #6 C4 5 64 78 0 128.317 0.986 0.001 0.000 0.100 C6 C5 #6 H3 63 64 5 0 127.467 1.297 0.017 0.020 0.345 H3 C5 #6 C6 5 64 63 0 127.467 1.297 0.001 0.000 0.086 C5 C6 #7 N1 64 63 39 0 108.707 1.453 0.017 0.026 0.409 N1 C6 #7 C5 39 63 64 0 108.707 1.453 0.026 0.040 0.422 C5 C6 #7 C7 64 63 3 1 129.968 -0.097 0.017 -0.001 0.300 C7 C6 #7 C5 3 63 64 1 129.968 -0.097 0.023 -0.002 0.300 N1 C6 #7 C7 39 63 3 1 121.324 -4.071 0.026 -0.079 0.300 C7 C6 #7 N1 3 63 39 1 121.324 -4.071 0.023 -0.070 0.300 C3 N1 #8 C6 78 39 63 0 108.493 2.693 -0.002 -0.004 0.300 C6 N1 #8 C3 63 39 78 0 108.493 2.693 0.026 0.052 0.300 C3 N1 #8 H4 78 39 23 0 124.947 0.947 -0.002 -0.002 0.300 H4 N1 #8 C3 23 39 78 0 124.947 0.947 0.001 0.000 0.100 C6 N1 #8 H4 63 39 23 0 126.560 -1.210 0.026 -0.033 0.422 H4 N1 #8 C6 23 39 63 0 126.560 -1.210 0.001 0.001 -0.131 C6 C7 #9 O2 63 3 7 2 124.417 -2.039 0.023 -0.035 0.300 O2 C7 #9 C6 7 3 63 2 124.417 -2.039 0.002 -0.003 0.300 C6 C7 #9 O3 63 3 6 2 110.251 1.169 0.023 0.020 0.300 O3 C7 #9 C6 6 3 63 2 110.251 1.169 0.006 0.005 0.300 O2 C7 #9 O3 7 3 6 0 125.332 0.907 0.002 0.003 0.578 O3 C7 #9 O2 6 3 7 0 125.332 0.907 0.006 0.006 0.494 C7 O3 #11 C8 3 6 1 0 114.186 6.131 0.006 0.021 0.252 C8 O3 #11 C7 1 6 3 0 114.186 6.131 0.013 -0.031 -0.153 O3 C8 #12 C9 6 1 1 0 108.172 0.039 0.013 0.001 0.417 C9 C8 #12 O3 1 1 6 0 108.172 0.039 0.008 0.000 0.173 O3 C8 #12 H5 6 1 5 0 109.759 1.182 0.013 0.017 0.436 H5 C8 #12 O3 5 1 6 0 109.759 1.182 0.003 0.000 0.013 O3 C8 #12 H6 6 1 5 0 109.758 1.181 0.013 0.017 0.436 H6 C8 #12 O3 5 1 6 0 109.758 1.181 0.003 0.000 0.013 C9 C8 #12 H5 1 1 5 0 109.711 -0.838 0.008 -0.004 0.227 H5 C8 #12 C9 5 1 1 0 109.711 -0.838 0.003 0.000 0.070 C9 C8 #12 H6 1 1 5 0 109.708 -0.841 0.008 -0.004 0.227 H6 C8 #12 C9 5 1 1 0 109.708 -0.841 0.003 0.000 0.070 H5 C8 #12 H6 5 1 5 0 109.711 0.875 0.003 0.001 0.115 H6 C8 #12 H5 5 1 5 0 109.711 0.875 0.003 0.001 0.115 C8 C9 #13 H7 1 1 5 0 110.613 0.064 0.008 0.000 0.227 H7 C9 #13 C8 5 1 1 0 110.613 0.064 0.002 0.000 0.070 C8 C9 #13 H8 1 1 5 0 110.901 0.352 0.008 0.002 0.227 H8 C9 #13 C8 5 1 1 0 110.901 0.352 0.001 0.000 0.070 C8 C9 #13 H9 1 1 5 0 110.610 0.061 0.008 0.000 0.227 H9 C9 #13 C8 5 1 1 0 110.610 0.061 0.002 0.000 0.070 H7 C9 #13 H8 5 1 5 0 108.849 0.013 0.002 0.000 0.115 H8 C9 #13 H7 5 1 5 0 108.849 0.013 0.001 0.000 0.115 H7 C9 #13 H9 5 1 5 0 106.904 -1.932 0.002 -0.001 0.115 H9 C9 #13 H7 5 1 5 0 106.904 -1.932 0.002 -0.001 0.115 H8 C9 #13 H9 5 1 5 0 108.852 0.016 0.001 0.000 0.115 H9 C9 #13 H8 5 1 5 0 108.852 0.016 0.002 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2358 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C1 C2 H1 #14 59 63 64 5 0.000 0.000 0.033 O1 C1 H1 C2 #3 59 63 5 64 0.000 0.000 0.033 C2 C1 H1 O1 #1 64 63 5 59 0.000 0.000 0.033 C1 C2 C3 H2 #15 63 64 78 5 0.000 0.000 0.040 C1 C2 H2 C3 #4 63 64 5 78 0.000 0.000 0.040 C3 C2 H2 C1 #2 78 64 5 63 0.000 0.000 0.040 C2 C3 C4 N1 #8 64 78 78 39 0.000 0.000 0.045 C2 C3 N1 C4 #5 64 78 39 78 0.000 0.000 0.045 C4 C3 N1 C2 #3 78 78 39 64 0.000 0.000 0.045 O1 C4 C3 C5 #6 59 78 78 64 0.000 0.000 0.045 O1 C4 C5 C3 #4 59 78 64 78 0.000 0.000 0.045 C3 C4 C5 O1 #1 78 78 64 59 0.000 0.000 0.045 C4 C5 C6 H3 #16 78 64 63 5 0.000 0.000 0.040 C4 C5 H3 C6 #7 78 64 5 63 0.000 0.000 0.040 C6 C5 H3 C4 #5 63 64 5 78 0.000 0.000 0.040 C5 C6 N1 C7 #9 64 63 39 3 0.000 0.000 0.050 C5 C6 C7 N1 #8 64 63 3 39 0.000 0.000 0.050 N1 C6 C7 C5 #6 39 63 3 64 0.000 0.000 0.050 C3 N1 C6 H4 #17 78 39 63 23 0.000 0.000 0.020 C3 N1 H4 C6 #7 78 39 23 63 0.000 0.000 0.020 C6 N1 H4 C3 #4 63 39 23 78 0.000 0.000 0.020 C6 C7 O2 O3 #11 63 3 7 6 0.000 0.000 0.127 C6 C7 O3 O2 #10 63 3 6 7 0.000 0.000 0.127 O2 C7 O3 C6 #7 7 3 6 63 0.000 0.000 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C1 #2 C2 #3 C3 59 63 64 78 0 -0.003 0.000 0.000 7.000 0.000 O1 C1 #2 C2 #3 H2 59 63 64 5 0 -179.998 0.000 0.000 7.000 0.000 O1 C4 #5 C3 #4 C2 59 78 78 64 0 0.002 0.000 0.000 7.000 0.000 O1 C4 #5 C3 #4 N1 59 78 78 39 0 -179.999 0.000 0.000 7.000 0.000 O1 C4 #5 C5 #6 C6 59 78 64 63 0 179.998 0.000 0.000 6.000 0.000 O1 C4 #5 C5 #6 H3 59 78 64 5 0 -0.013 0.000 0.000 6.000 0.000 C1 O1 #1 C4 #5 C3 63 59 78 78 0 -0.003 0.000 0.000 3.600 0.000 C1 O1 #1 C4 #5 C5 63 59 78 64 0 -179.993 0.000 0.000 3.600 0.000 C1 C2 #3 C3 #4 C4 63 64 78 78 0 0.001 0.000 0.000 6.000 0.000 C1 C2 #3 C3 #4 N1 63 64 78 39 0 -179.999 0.000 0.000 6.000 0.000 C2 C1 #2 O1 #1 C4 64 63 59 78 0 0.003 0.000 0.000 7.000 0.000 C2 C3 #4 C4 #5 C5 64 78 78 64 0 179.994 0.000 0.000 7.000 0.000 C2 C3 #4 N1 #8 C6 64 78 39 63 0 -180.000 0.000 0.000 3.600 0.000 C2 C3 #4 N1 #8 H4 64 78 39 23 0 0.004 0.000 0.000 3.600 0.000 C3 C2 #3 C1 #2 H1 78 64 63 5 0 -179.996 0.000 0.000 7.000 0.000 C3 C4 #5 C5 #6 C6 78 78 64 63 0 0.008 0.000 0.000 6.000 0.000 C3 C4 #5 C5 #6 H3 78 78 64 5 0 179.997 0.000 0.000 6.000 0.000 C3 N1 #8 C6 #7 C5 78 39 63 64 0 0.004 0.000 0.000 4.000 0.000 C3 N1 #8 C6 #7 C7 78 39 63 3 0 -180.000 0.000 0.000 4.000 0.000 C4 O1 #1 C1 #2 H1 78 59 63 5 0 179.998 0.000 0.000 7.000 0.000 C4 C3 #4 C2 #3 H2 78 78 64 5 0 179.996 0.000 0.000 6.000 0.000 C4 C3 #4 N1 #8 C6 78 78 39 63 0 0.001 0.000 0.000 3.600 0.000 C4 C3 #4 N1 #8 H4 78 78 39 23 0 -179.996 0.000 0.000 3.600 0.000 C4 C5 #6 C6 #7 N1 78 64 63 39 0 -0.007 0.000 0.000 7.000 0.000 C4 C5 #6 C6 #7 C7 78 64 63 3 0 179.997 0.000 0.000 7.000 0.000 C5 C4 #5 C3 #4 N1 64 78 78 39 0 -0.006 0.000 0.000 7.000 0.000 C5 C6 #7 N1 #8 H4 64 63 39 23 0 -179.999 0.000 0.000 4.000 0.000 C5 C6 #7 C7 #9 O2 64 63 3 7 1 179.996 0.000 0.000 2.500 0.000 C5 C6 #7 C7 #9 O3 64 63 3 6 1 -0.003 0.000 0.000 2.500 0.000 C6 C7 #9 O3 #11 C8 63 3 6 1 2 179.999 0.000 0.000 5.500 0.000 N1 C3 #4 C2 #3 H2 39 78 64 5 0 -0.003 0.000 0.000 6.000 0.000 N1 C6 #7 C5 #6 H3 39 63 64 5 0 -179.996 0.000 0.000 7.000 0.000 N1 C6 #7 C7 #9 O2 39 63 3 7 1 0.001 0.000 0.000 2.500 0.000 N1 C6 #7 C7 #9 O3 39 63 3 6 1 -179.998 0.000 0.000 2.500 0.000 C7 C6 #7 C5 #6 H3 3 63 64 5 0 0.009 0.000 0.000 7.000 0.000 C7 C6 #7 N1 #8 H4 3 63 39 23 0 -0.003 0.000 0.000 4.000 0.000 C7 O3 #11 C8 #12 C9 3 6 1 1 0 -179.999 0.000 -0.547 0.000 0.320 C7 O3 #11 C8 #12 H5 3 6 1 5 0 60.325 0.428 0.572 0.000 -0.304 C7 O3 #11 C8 #12 H6 3 6 1 5 0 -60.327 0.428 0.572 0.000 -0.304 O2 C7 #9 O3 #11 C8 7 3 6 1 0 -0.001 -0.253 0.682 7.184 -0.935 O3 C8 #12 C9 #13 H7 6 1 1 5 0 59.127 0.295 -0.654 1.072 0.279 O3 C8 #12 C9 #13 H8 6 1 1 5 0 -180.000 0.000 -0.654 1.072 0.279 O3 C8 #12 C9 #13 H9 6 1 1 5 0 -59.125 0.295 -0.654 1.072 0.279 H1 C1 #2 C2 #3 H2 5 63 64 5 0 0.008 0.000 0.000 7.000 0.000 H5 C8 #12 C9 #13 H7 5 1 1 5 0 178.833 0.000 0.284 -1.386 0.314 H5 C8 #12 C9 #13 H8 5 1 1 5 0 -60.294 -0.833 0.284 -1.386 0.314 H5 C8 #12 C9 #13 H9 5 1 1 5 0 60.581 -0.840 0.284 -1.386 0.314 H6 C8 #12 C9 #13 H7 5 1 1 5 0 -60.577 -0.840 0.284 -1.386 0.314 H6 C8 #12 C9 #13 H8 5 1 1 5 0 60.296 -0.833 0.284 -1.386 0.314 H6 C8 #12 C9 #13 H9 5 1 1 5 0 -178.829 0.000 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -2.1542 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -11.128 6.225 18.961 -12.737 -15.198 -2.154 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #6 C1 #2 3.552 0.117 0.516 -0.399 0.113 4.193 0.068 C5 #6 C2 #3 3.511 0.159 0.590 -0.430 1.858 4.193 0.068 C6 #7 O1 #1 3.562 -0.027 0.199 -0.226 5.041 3.916 0.061 C6 #7 C1 #2 4.173 -0.068 0.072 -0.140 0.186 4.193 0.068 C6 #7 C2 #3 3.646 0.044 0.380 -0.337 2.599 4.193 0.068 N1 #8 O1 #1 3.408 -0.021 0.245 -0.266 1.211 3.776 0.068 N1 #8 C1 #2 3.543 0.057 0.411 -0.354 0.038 4.095 0.069 C7 #9 C3 #4 3.611 0.014 0.318 -0.304 -2.793 4.095 0.067 C7 #9 C4 #5 3.634 0.003 0.295 -0.292 9.905 4.095 0.067 O2 #10 C3 #4 4.195 -0.053 0.025 -0.078 2.274 3.916 0.061 O2 #10 C5 #6 3.677 -0.049 0.134 -0.183 6.208 3.916 0.061 O2 #10 N1 #8 2.866 0.904 1.717 -0.813 2.648 3.776 0.068 O3 #11 C3 #4 4.521 -0.040 0.010 -0.050 1.593 3.936 0.063 O3 #11 C4 #5 4.157 -0.057 0.031 -0.088 -6.178 3.936 0.063 O3 #11 C5 #6 2.820 1.707 2.788 -1.081 6.082 3.936 0.063 O3 #11 N1 #8 3.611 -0.062 0.132 -0.194 1.591 3.799 0.070 C8 #12 C5 #6 4.252 -0.062 0.039 -0.101 -3.523 4.075 0.067 C8 #12 C6 #7 3.616 0.003 0.293 -0.290 -4.500 4.075 0.067 C8 #12 O2 #10 2.673 1.911 3.092 -1.181 -14.600 3.747 0.067 C9 #13 C6 #7 4.681 -0.043 0.011 -0.053 0.000 4.075 0.067 C9 #13 C7 #9 3.640 -0.040 0.195 -0.235 0.000 3.961 0.068 C9 #13 O2 #10 4.165 -0.050 0.017 -0.066 0.000 3.747 0.067 H1 #14 C3 #4 3.251 0.029 0.163 -0.134 -0.577 3.793 0.025 H1 #14 C4 #5 3.148 0.071 0.236 -0.165 2.126 3.793 0.025 H2 #15 O1 #1 3.327 -0.036 0.030 -0.066 -3.418 3.280 0.036 H2 #15 C4 #5 3.296 0.016 0.139 -0.123 2.032 3.793 0.025 H2 #15 N1 #8 3.201 0.007 0.136 -0.129 -0.625 3.633 0.028 H2 #15 H1 #14 2.769 -0.016 0.052 -0.068 1.988 2.970 0.022 H3 #16 O1 #1 3.079 -0.029 0.080 -0.109 -3.689 3.280 0.036 H3 #16 C3 #4 3.315 0.012 0.130 -0.118 -0.566 3.793 0.025 H3 #16 N1 #8 3.311 -0.013 0.091 -0.104 -0.605 3.633 0.028 H3 #16 C7 #9 2.991 0.095 0.289 -0.194 9.889 3.633 0.027 H3 #16 O3 #11 2.713 0.146 0.410 -0.264 -7.752 3.325 0.035 H4 #17 C2 #3 3.083 -0.012 0.107 -0.119 -3.498 3.403 0.031 H4 #17 C4 #5 3.160 -0.022 0.079 -0.101 3.812 3.403 0.031 H4 #17 C5 #6 3.242 -0.028 0.058 -0.086 -3.329 3.403 0.031 H4 #17 C7 #9 2.777 0.067 0.268 -0.201 19.146 3.299 0.033 H5 #18 C6 #7 3.956 -0.023 0.014 -0.037 0.000 3.793 0.025 H5 #18 C7 #9 2.627 0.673 1.120 -0.446 0.000 3.633 0.027 H5 #18 O2 #10 2.648 0.183 0.473 -0.290 0.000 3.280 0.036 H6 #19 C6 #7 3.956 -0.023 0.014 -0.037 0.000 3.793 0.025 H6 #19 C7 #9 2.627 0.673 1.120 -0.446 0.000 3.633 0.027 H6 #19 O2 #10 2.648 0.183 0.473 -0.290 0.000 3.280 0.036 H7 #20 O3 #11 2.643 0.234 0.548 -0.313 0.000 3.325 0.035 H7 #20 H5 #18 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 H7 #20 H6 #19 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H8 #21 O3 #11 3.348 -0.035 0.032 -0.067 0.000 3.325 0.035 H8 #21 H5 #18 2.499 0.045 0.178 -0.133 0.000 2.970 0.022 H8 #21 H6 #19 2.499 0.045 0.178 -0.133 0.000 2.970 0.022 H9 #22 O3 #11 2.643 0.234 0.548 -0.313 0.000 3.325 0.035 H9 #22 H5 #18 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H9 #22 H6 #19 3.064 -0.021 0.014 -0.035 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: P-DI-ISOCYANOBENZENE (CONVENTIONAL REFINEMENT) 981051422 New Structure Name/Conformational Index: ZZZIZA01 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB N7 #3 NR% C9 #4 C% H2 #5 HC C2F #6 CB C2B #7 CB C2D #8 CB H2F #9 HC C1D #10 CB H2B #11 HC H2D #12 HC N7D #13 NR% C9D #14 C% OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 N7 #3 61 C9 #4 60 H2 #5 5 C2F #6 37 C2B #7 37 C2D #8 37 H2F #9 5 C1D #10 37 H2B #11 5 H2D #12 5 N7D #13 61 C9D #14 60 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 N7 #3 0.000 C9 #4 0.000 H2 #5 0.000 C2F #6 0.000 C2B #7 0.000 C2D #8 0.000 H2F #9 0.000 C1D #10 0.000 H2B #11 0.000 H2D #12 0.000 N7D #13 0.000 C9D #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.138 C2 #2 -0.150 N7 #3 0.232 C9 #4 -0.370 H2 #5 0.150 C2F #6 -0.150 C2B #7 -0.150 C2D #8 -0.150 H2F #9 0.150 C1D #10 0.138 H2B #11 0.150 H2D #12 0.150 N7D #13 0.232 C9D #14 -0.370 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 35.42937 Bond Stretching 1.15288 Angle Bending 1.34062 Out-of-Plane Bending 0.00000 Stretch-Bend 0.25377 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 27.11439 vdW Attraction -12.53924 Net vdW 14.57514 Electrostatic 18.10695 RMS gradient = 5.30E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.397 1.374 0.023 0.196 5.573 C1 #1 N7 #3 37 61 0 1.388 1.385 0.003 0.004 5.724 C1 #1 C2F #6 37 37 0 1.397 1.374 0.023 0.196 5.573 C2 #2 H2 #5 37 5 0 1.087 1.084 0.003 0.004 5.306 C2 #2 C2B #7 37 37 0 1.395 1.374 0.021 0.170 5.573 N7 #3 C9 #4 61 60 0 1.172 1.170 0.002 0.003 15.749 C2F #6 C2D #8 37 37 0 1.395 1.374 0.021 0.170 5.573 C2F #6 H2F #9 37 5 0 1.087 1.084 0.003 0.004 5.306 C2B #7 C1D #10 37 37 0 1.397 1.374 0.023 0.196 5.573 C2B #7 H2B #11 37 5 0 1.087 1.084 0.003 0.004 5.306 C2D #8 C1D #10 37 37 0 1.397 1.374 0.023 0.196 5.573 C2D #8 H2D #12 37 5 0 1.087 1.084 0.003 0.004 5.306 C1D #10 N7D #13 37 61 0 1.388 1.385 0.003 0.005 5.724 N7D #13 C9D #14 61 60 0 1.172 1.170 0.002 0.003 15.749 TOTAL BOND STRAIN ENERGY = 1.1529 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N7 37 37 61 0 119.153 115.515 3.638 0.303 1.072 C2 C1 #1 C2F 37 37 37 0 121.693 119.977 1.716 0.043 0.669 N7 C1 #1 C2F 61 37 37 0 119.153 115.515 3.638 0.303 1.072 C1 C2 #2 H2 37 37 5 0 120.517 120.571 -0.054 0.000 0.563 C1 C2 #2 C2B 37 37 37 0 119.153 119.977 -0.824 0.010 0.669 H2 C2 #2 C2B 5 37 37 0 120.329 120.571 -0.242 0.001 0.563 C1 N7 #3 C9 37 61 60 0 179.997 180.000 -0.003 0.000 0.484 C1 C2F #6 C2D 37 37 37 0 119.153 119.977 -0.824 0.010 0.669 C1 C2F #6 H2F 37 37 5 0 120.517 120.571 -0.054 0.000 0.563 C2D C2F #6 H2F 37 37 5 0 120.329 120.571 -0.242 0.001 0.563 C2 C2B #7 C1D 37 37 37 0 119.150 119.977 -0.827 0.010 0.669 C2 C2B #7 H2B 37 37 5 0 120.329 120.571 -0.242 0.001 0.563 C1D C2B #7 H2B 37 37 5 0 120.520 120.571 -0.051 0.000 0.563 C2F C2D #8 C1D 37 37 37 0 119.150 119.977 -0.827 0.010 0.669 C2F C2D #8 H2D 37 37 5 0 120.329 120.571 -0.242 0.001 0.563 C1D C2D #8 H2D 37 37 5 0 120.520 120.571 -0.051 0.000 0.563 C2B C1D #10 C2D 37 37 37 0 121.699 119.977 1.722 0.043 0.669 C2B C1D #10 N7D 37 37 61 0 119.150 115.515 3.635 0.303 1.072 C2D C1D #10 N7D 37 37 61 0 119.150 115.515 3.635 0.303 1.072 C1D N7D #13 C9D 37 61 60 0 179.999 180.000 -0.001 0.000 0.484 TOTAL ANGLE STRAIN ENERGY = 1.3406 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N7 37 37 61 0 119.153 3.638 0.023 0.062 0.300 N7 C1 #1 C2 61 37 37 0 119.153 3.638 0.003 0.009 0.300 C2 C1 #1 C2F 37 37 37 0 121.693 1.716 0.023 -0.040 -0.411 C2F C1 #1 C2 37 37 37 0 121.693 1.716 0.023 -0.040 -0.411 N7 C1 #1 C2F 61 37 37 0 119.153 3.638 0.003 0.009 0.300 C2F C1 #1 N7 37 37 61 0 119.153 3.638 0.023 0.062 0.300 C1 C2 #2 H2 37 37 5 0 120.517 -0.054 0.023 -0.001 0.250 H2 C2 #2 C1 5 37 37 0 120.517 -0.054 0.003 0.000 0.279 C1 C2 #2 C2B 37 37 37 0 119.153 -0.824 0.023 0.019 -0.411 C2B C2 #2 C1 37 37 37 0 119.153 -0.824 0.021 0.018 -0.411 H2 C2 #2 C2B 5 37 37 0 120.329 -0.242 0.003 -0.001 0.279 C2B C2 #2 H2 37 37 5 0 120.329 -0.242 0.021 -0.003 0.250 C1 C2F #6 C2D 37 37 37 0 119.153 -0.824 0.023 0.019 -0.411 C2D C2F #6 C1 37 37 37 0 119.153 -0.824 0.021 0.018 -0.411 C1 C2F #6 H2F 37 37 5 0 120.517 -0.054 0.023 -0.001 0.250 H2F C2F #6 C1 5 37 37 0 120.517 -0.054 0.003 0.000 0.279 C2D C2F #6 H2F 37 37 5 0 120.329 -0.242 0.021 -0.003 0.250 H2F C2F #6 C2D 5 37 37 0 120.329 -0.242 0.003 -0.001 0.279 C2 C2B #7 C1D 37 37 37 0 119.150 -0.827 0.021 0.018 -0.411 C1D C2B #7 C2 37 37 37 0 119.150 -0.827 0.023 0.019 -0.411 C2 C2B #7 H2B 37 37 5 0 120.329 -0.242 0.021 -0.003 0.250 H2B C2B #7 C2 5 37 37 0 120.329 -0.242 0.003 -0.001 0.279 C1D C2B #7 H2B 37 37 5 0 120.520 -0.051 0.023 -0.001 0.250 H2B C2B #7 C1D 5 37 37 0 120.520 -0.051 0.003 0.000 0.279 C2F C2D #8 C1D 37 37 37 0 119.150 -0.827 0.021 0.018 -0.411 C1D C2D #8 C2F 37 37 37 0 119.150 -0.827 0.023 0.019 -0.411 C2F C2D #8 H2D 37 37 5 0 120.329 -0.242 0.021 -0.003 0.250 H2D C2D #8 C2F 5 37 37 0 120.329 -0.242 0.003 -0.001 0.279 C1D C2D #8 H2D 37 37 5 0 120.520 -0.051 0.023 -0.001 0.250 H2D C2D #8 C1D 5 37 37 0 120.520 -0.051 0.003 0.000 0.279 C2B C1D #10 C2D 37 37 37 0 121.699 1.722 0.023 -0.040 -0.411 C2D C1D #10 C2B 37 37 37 0 121.699 1.722 0.023 -0.040 -0.411 C2B C1D #10 N7D 37 37 61 0 119.150 3.635 0.023 0.062 0.300 N7D C1D #10 C2B 61 37 37 0 119.150 3.635 0.003 0.009 0.300 C2D C1D #10 N7D 37 37 61 0 119.150 3.635 0.023 0.062 0.300 N7D C1D #10 C2D 61 37 37 0 119.150 3.635 0.003 0.009 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.2538 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N7 C2F #6 37 37 61 37 0.000 0.000 0.035 C2 C1 C2F N7 #3 37 37 37 61 0.000 0.000 0.035 N7 C1 C2F C2 #2 61 37 37 37 0.000 0.000 0.035 C1 C2 H2 C2B #7 37 37 5 37 0.000 0.000 0.015 C1 C2 C2B H2 #5 37 37 37 5 0.000 0.000 0.015 H2 C2 C2B C1 #1 5 37 37 37 0.000 0.000 0.015 C1 C2F C2D H2F #9 37 37 37 5 0.000 0.000 0.015 C1 C2F H2F C2D #8 37 37 5 37 0.000 0.000 0.015 C2D C2F H2F C1 #1 37 37 5 37 0.000 0.000 0.015 C2 C2B C1D H2B #11 37 37 37 5 0.000 0.000 0.015 C2 C2B H2B C1D #10 37 37 5 37 0.000 0.000 0.015 C1D C2B H2B C2 #2 37 37 5 37 0.000 0.000 0.015 C2F C2D C1D H2D #12 37 37 37 5 0.000 0.000 0.015 C2F C2D H2D C1D #10 37 37 5 37 0.000 0.000 0.015 C1D C2D H2D C2F #6 37 37 5 37 0.000 0.000 0.015 C2B C1D C2D N7D #13 37 37 37 61 0.000 0.000 0.035 C2B C1D N7D C2D #8 37 37 61 37 0.000 0.000 0.035 C2D C1D N7D C2B #7 37 37 61 37 0.000 0.000 0.035 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C2B #7 C1D 37 37 37 37 0 -0.002 0.000 0.000 7.000 0.000 C1 C2 #2 C2B #7 H2B 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C1 C2F #6 C2D #8 C1D 37 37 37 37 0 0.002 0.000 0.000 7.000 0.000 C1 C2F #6 C2D #8 H2D 37 37 37 5 0 -179.997 0.000 0.000 7.000 0.000 C2 C1 #1 C2F #6 C2D 37 37 37 37 0 0.001 0.000 0.000 7.000 0.000 C2 C1 #1 C2F #6 H2F 37 37 37 5 0 179.997 0.000 0.000 7.000 0.000 C2 C2B #7 C1D #10 C2D 37 37 37 37 0 0.005 0.000 0.000 7.000 0.000 C2 C2B #7 C1D #10 N7D 37 37 37 61 0 179.998 0.000 0.000 7.000 0.000 N7 C1 #1 C2 #2 H2 61 37 37 5 0 0.005 0.000 0.000 7.000 0.000 N7 C1 #1 C2 #2 C2B 61 37 37 37 0 -179.999 0.000 0.000 7.000 0.000 N7 C1 #1 C2F #6 C2D 61 37 37 37 0 179.999 0.000 0.000 7.000 0.000 N7 C1 #1 C2F #6 H2F 61 37 37 5 0 -0.005 0.000 0.000 7.000 0.000 H2 C2 #2 C1 #1 C2F 5 37 37 37 0 -179.997 0.000 0.000 7.000 0.000 H2 C2 #2 C2B #7 C1D 5 37 37 37 0 179.994 0.000 0.000 7.000 0.000 H2 C2 #2 C2B #7 H2B 5 37 37 5 0 -0.007 0.000 0.000 7.000 0.000 C2F C1 #1 C2 #2 C2B 37 37 37 37 0 -0.001 0.000 0.000 7.000 0.000 C2F C2D #8 C1D #10 C2B 37 37 37 37 0 -0.005 0.000 0.000 7.000 0.000 C2F C2D #8 C1D #10 N7D 37 37 37 61 0 -179.998 0.000 0.000 7.000 0.000 C2B C1D #10 C2D #8 H2D 37 37 37 5 0 179.994 0.000 0.000 7.000 0.000 C2D C1D #10 C2B #7 H2B 37 37 37 5 0 -179.994 0.000 0.000 7.000 0.000 H2F C2F #6 C2D #8 C1D 5 37 37 37 0 -179.994 0.000 0.000 7.000 0.000 H2F C2F #6 C2D #8 H2D 5 37 37 5 0 0.007 0.000 0.000 7.000 0.000 H2B C2B #7 C1D #10 N7D 5 37 37 61 0 -0.001 0.000 0.000 7.000 0.000 H2D C2D #8 C1D #10 N7D 5 37 37 61 0 0.001 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 32.682 14.575 27.114 -12.539 18.107 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C9 #4 C2 #2 3.462 0.450 1.043 -0.593 3.935 4.363 0.066 H2 #5 N7 #3 2.639 0.328 0.673 -0.344 3.223 3.409 0.033 H2 #5 C9 #4 3.450 0.027 0.142 -0.115 -5.266 4.035 0.021 C2F #6 C9 #4 3.462 0.450 1.043 -0.593 3.935 4.363 0.066 C2F #6 H2 #5 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 C2B #7 N7 #3 3.672 -0.042 0.174 -0.215 -2.329 3.975 0.064 C2B #7 C9 #4 4.793 -0.052 0.019 -0.071 3.805 4.363 0.066 C2B #7 C2F #6 2.810 3.754 5.543 -1.789 1.959 4.193 0.068 C2D #8 C2 #2 2.810 3.754 5.543 -1.789 1.959 4.193 0.068 C2D #8 N7 #3 3.672 -0.042 0.174 -0.215 -2.329 3.975 0.064 C2D #8 C9 #4 4.793 -0.052 0.019 -0.071 3.805 4.363 0.066 C2D #8 H2 #5 3.897 -0.024 0.017 -0.041 -1.893 3.793 0.025 H2F #9 C2 #2 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H2F #9 N7 #3 2.639 0.328 0.673 -0.344 3.223 3.409 0.033 H2F #9 C9 #4 3.450 0.027 0.142 -0.115 -5.266 4.035 0.021 H2F #9 C2B #7 3.897 -0.024 0.017 -0.041 -1.893 3.793 0.025 C1D #10 C1 #1 2.756 4.532 6.557 -2.025 1.691 4.193 0.068 C1D #10 N7 #3 4.144 -0.060 0.038 -0.098 2.535 3.975 0.064 C1D #10 H2 #5 3.398 -0.004 0.097 -0.101 1.495 3.793 0.025 C1D #10 H2F #9 3.398 -0.004 0.097 -0.101 1.495 3.793 0.025 H2B #11 C1 #1 3.398 -0.004 0.097 -0.101 1.495 3.793 0.025 H2B #11 H2 #5 2.493 0.048 0.182 -0.135 2.204 2.970 0.022 H2B #11 C2F #6 3.897 -0.024 0.017 -0.041 -1.893 3.793 0.025 H2B #11 C2D #8 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H2D #12 C1 #1 3.398 -0.004 0.097 -0.101 1.495 3.793 0.025 H2D #12 C2 #2 3.897 -0.024 0.017 -0.041 -1.893 3.793 0.025 H2D #12 C2B #7 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H2D #12 H2F #9 2.493 0.048 0.182 -0.135 2.204 2.970 0.022 N7D #13 C1 #1 4.144 -0.060 0.038 -0.098 2.535 3.975 0.064 N7D #13 C2 #2 3.672 -0.042 0.174 -0.215 -2.329 3.975 0.064 N7D #13 C2F #6 3.672 -0.042 0.174 -0.215 -2.329 3.975 0.064 N7D #13 H2B #11 2.639 0.328 0.673 -0.344 3.223 3.409 0.033 N7D #13 H2D #12 2.639 0.328 0.673 -0.344 3.223 3.409 0.033 C9D #14 C2 #2 4.793 -0.052 0.019 -0.071 3.805 4.363 0.066 C9D #14 C2F #6 4.793 -0.052 0.019 -0.071 3.805 4.363 0.066 C9D #14 C2B #7 3.462 0.450 1.043 -0.593 3.935 4.363 0.066 C9D #14 C2D #8 3.462 0.450 1.043 -0.593 3.935 4.363 0.066 C9D #14 H2B #11 3.450 0.027 0.142 -0.115 -5.266 4.035 0.021 C9D #14 H2D #12 3.450 0.027 0.142 -0.115 -5.266 4.035 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BIS(PHENYLSULFONYL)-DISULFANE 981051422 New Structure Name/Conformational Index: ZZZMVU10 RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC RING 2 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO2 S2 #2 S S3 #3 S S4 #4 SO2 O1 #5 O2S O2 #6 O2S O3 #7 O2S O4 #8 O2S C1 #9 CB C2 #10 CB C3 #11 CB C4 #12 CB C5 #13 CB C6 #14 CB C7 #15 CB C8 #16 CB C9 #17 CB C10 #18 CB C11 #19 CB C12 #20 CB H1 #21 HC H2 #22 HC H3 #23 HC H4 #24 HC H5 #25 HC H6 #26 HC H7 #27 HC H8 #28 HC H9 #29 HC H10 #30 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 S2 #2 15 S3 #3 15 S4 #4 18 O1 #5 32 O2 #6 32 O3 #7 32 O4 #8 32 C1 #9 37 C2 #10 37 C3 #11 37 C4 #12 37 C5 #13 37 C6 #14 37 C7 #15 37 C8 #16 37 C9 #17 37 C10 #18 37 C11 #19 37 C12 #20 37 H1 #21 5 H2 #22 5 H3 #23 5 H4 #24 5 H5 #25 5 H6 #26 5 H7 #27 5 H8 #28 5 H9 #29 5 H10 #30 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 S3 #3 0.000 S4 #4 0.000 O1 #5 0.000 O2 #6 0.000 O3 #7 0.000 O4 #8 0.000 C1 #9 0.000 C2 #10 0.000 C3 #11 0.000 C4 #12 0.000 C5 #13 0.000 C6 #14 0.000 C7 #15 0.000 C8 #16 0.000 C9 #17 0.000 C10 #18 0.000 C11 #19 0.000 C12 #20 0.000 H1 #21 0.000 H2 #22 0.000 H3 #23 0.000 H4 #24 0.000 H5 #25 0.000 H6 #26 0.000 H7 #27 0.000 H8 #28 0.000 H9 #29 0.000 H10 #30 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.427 S2 #2 -0.118 S3 #3 -0.118 S4 #4 1.427 O1 #5 -0.650 O2 #6 -0.650 O3 #7 -0.650 O4 #8 -0.650 C1 #9 -0.009 C2 #10 -0.150 C3 #11 -0.150 C4 #12 -0.150 C5 #13 -0.150 C6 #14 -0.150 C7 #15 -0.009 C8 #16 -0.150 C9 #17 -0.150 C10 #18 -0.150 C11 #19 -0.150 C12 #20 -0.150 H1 #21 0.150 H2 #22 0.150 H3 #23 0.150 H4 #24 0.150 H5 #25 0.150 H6 #26 0.150 H7 #27 0.150 H8 #28 0.150 H9 #29 0.150 H10 #30 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 66.05384 Bond Stretching 2.44170 Angle Bending 4.59471 Out-of-Plane Bending 0.01493 Stretch-Bend 0.61094 Bond Torsion Rotatable Bonds -17.72506 Ring Bonds 0.05880 Total Torsion -17.66626 Nonbonded vdW Repulsion 66.14087 vdW Attraction -37.21356 Net vdW 28.92731 Electrostatic 47.13051 RMS gradient = 2.63E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 S2 #2 18 15 0 2.107 2.094 0.013 0.025 2.214 S1 #1 O1 #5 18 32 0 1.451 1.450 0.001 0.001 10.748 S1 #1 O2 #6 18 32 0 1.450 1.450 0.000 0.000 10.748 S1 #1 C1 #9 18 37 0 1.776 1.770 0.006 0.009 3.281 S2 #2 S3 #3 15 15 0 2.062 2.050 0.012 0.025 2.531 S3 #3 S4 #4 15 18 0 2.098 2.094 0.004 0.003 2.214 S4 #4 O3 #7 18 32 0 1.451 1.450 0.001 0.000 10.748 S4 #4 O4 #8 18 32 0 1.449 1.450 -0.001 0.002 10.748 S4 #4 C7 #15 18 37 0 1.778 1.770 0.008 0.014 3.281 C1 #9 C2 #10 37 37 0 1.397 1.374 0.023 0.202 5.573 C1 #9 C6 #14 37 37 0 1.400 1.374 0.026 0.250 5.573 C2 #10 C3 #11 37 37 0 1.395 1.374 0.021 0.166 5.573 C2 #10 H1 #21 37 5 0 1.088 1.084 0.004 0.007 5.306 C3 #11 C4 #12 37 37 0 1.396 1.374 0.022 0.180 5.573 C3 #11 H2 #22 37 5 0 1.088 1.084 0.004 0.005 5.306 C4 #12 C5 #13 37 37 0 1.396 1.374 0.022 0.181 5.573 C4 #12 H3 #23 37 5 0 1.088 1.084 0.004 0.005 5.306 C5 #13 C6 #14 37 37 0 1.395 1.374 0.021 0.164 5.573 C5 #13 H4 #24 37 5 0 1.087 1.084 0.003 0.004 5.306 C6 #14 H5 #25 37 5 0 1.088 1.084 0.004 0.005 5.306 C7 #15 C8 #16 37 37 0 1.399 1.374 0.025 0.234 5.573 C7 #15 C12 #20 37 37 0 1.398 1.374 0.024 0.229 5.573 C8 #16 C9 #17 37 37 0 1.395 1.374 0.021 0.163 5.573 C8 #16 H6 #26 37 5 0 1.088 1.084 0.004 0.007 5.306 C9 #17 C10 #18 37 37 0 1.396 1.374 0.022 0.187 5.573 C9 #17 H7 #27 37 5 0 1.088 1.084 0.004 0.005 5.306 C10 #18 C11 #19 37 37 0 1.396 1.374 0.022 0.188 5.573 C10 #18 H8 #28 37 5 0 1.088 1.084 0.004 0.006 5.306 C11 #19 C12 #20 37 37 0 1.395 1.374 0.021 0.165 5.573 C11 #19 H9 #29 37 5 0 1.088 1.084 0.004 0.005 5.306 C12 #20 H10 #30 37 5 0 1.088 1.084 0.004 0.006 5.306 TOTAL BOND STRAIN ENERGY = 2.4417 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 S1 #1 O1 15 18 32 0 107.007 107.170 -0.163 0.001 1.497 S2 S1 #1 O2 15 18 32 0 108.806 107.170 1.636 0.087 1.497 S2 S1 #1 C1 15 18 37 0 104.294 101.399 2.895 0.238 1.324 O1 S1 #1 O2 32 18 32 0 120.443 120.924 -0.481 0.008 1.569 O1 S1 #1 C1 32 18 37 0 106.528 105.280 1.248 0.051 1.497 O2 S1 #1 C1 32 18 37 0 108.610 105.280 3.330 0.356 1.497 S1 S2 #2 S3 18 15 15 0 102.453 99.173 3.280 0.360 1.563 S2 S3 #3 S4 15 15 18 0 100.826 99.173 1.653 0.093 1.563 S3 S4 #4 O3 15 18 32 0 108.401 107.170 1.231 0.049 1.497 S3 S4 #4 O4 15 18 32 0 108.678 107.170 1.508 0.074 1.497 S3 S4 #4 C7 15 18 37 0 102.493 101.399 1.094 0.034 1.324 O3 S4 #4 O4 32 18 32 0 120.788 120.924 -0.136 0.001 1.569 O3 S4 #4 C7 32 18 37 0 107.561 105.280 2.281 0.168 1.497 O4 S4 #4 C7 32 18 37 0 107.401 105.280 2.121 0.145 1.497 S1 C1 #9 C2 18 37 37 0 120.169 113.991 6.178 0.824 1.029 S1 C1 #9 C6 18 37 37 0 119.142 113.991 5.151 0.577 1.029 C2 C1 #9 C6 37 37 37 0 120.653 119.977 0.676 0.007 0.669 C1 C2 #10 C3 37 37 37 0 119.453 119.977 -0.524 0.004 0.669 C1 C2 #10 H1 37 37 5 0 121.191 120.571 0.620 0.005 0.563 C3 C2 #10 H1 37 37 5 0 119.355 120.571 -1.216 0.018 0.563 C2 C3 #11 C4 37 37 37 0 120.108 119.977 0.131 0.000 0.669 C2 C3 #11 H2 37 37 5 0 119.867 120.571 -0.704 0.006 0.563 C4 C3 #11 H2 37 37 5 0 120.025 120.571 -0.546 0.004 0.563 C3 C4 #12 C5 37 37 37 0 120.258 119.977 0.281 0.001 0.669 C3 C4 #12 H3 37 37 5 0 119.825 120.571 -0.746 0.007 0.563 C5 C4 #12 H3 37 37 5 0 119.917 120.571 -0.654 0.005 0.563 C4 C5 #13 C6 37 37 37 0 120.017 119.977 0.040 0.000 0.669 C4 C5 #13 H4 37 37 5 0 119.886 120.571 -0.685 0.006 0.563 C6 C5 #13 H4 37 37 5 0 120.096 120.571 -0.475 0.003 0.563 C1 C6 #14 C5 37 37 37 0 119.489 119.977 -0.488 0.003 0.669 C1 C6 #14 H5 37 37 5 0 121.013 120.571 0.442 0.002 0.563 C5 C6 #14 H5 37 37 5 0 119.495 120.571 -1.076 0.014 0.563 S4 C7 #15 C8 18 37 37 0 119.484 113.991 5.493 0.655 1.029 S4 C7 #15 C12 18 37 37 0 119.692 113.991 5.701 0.704 1.029 C8 C7 #15 C12 37 37 37 0 120.799 119.977 0.822 0.010 0.669 C7 C8 #16 C9 37 37 37 0 119.390 119.977 -0.587 0.005 0.669 C7 C8 #16 H6 37 37 5 0 121.029 120.571 0.458 0.003 0.563 C9 C8 #16 H6 37 37 5 0 119.581 120.571 -0.990 0.012 0.563 C8 C9 #17 C10 37 37 37 0 120.052 119.977 0.075 0.000 0.669 C8 C9 #17 H7 37 37 5 0 120.025 120.571 -0.546 0.004 0.563 C10 C9 #17 H7 37 37 5 0 119.922 120.571 -0.649 0.005 0.563 C9 C10 #18 C11 37 37 37 0 120.309 119.977 0.332 0.002 0.669 C9 C10 #18 H8 37 37 5 0 119.835 120.571 -0.736 0.007 0.563 C11 C10 #18 H8 37 37 5 0 119.854 120.571 -0.717 0.006 0.563 C10 C11 #19 C12 37 37 37 0 120.062 119.977 0.085 0.000 0.669 C10 C11 #19 H9 37 37 5 0 119.888 120.571 -0.683 0.006 0.563 C12 C11 #19 H9 37 37 5 0 120.049 120.571 -0.522 0.003 0.563 C7 C12 #20 C11 37 37 37 0 119.377 119.977 -0.600 0.005 0.669 C7 C12 #20 H10 37 37 5 0 121.090 120.571 0.519 0.003 0.563 C11 C12 #20 H10 37 37 5 0 119.532 120.571 -1.039 0.013 0.563 TOTAL ANGLE STRAIN ENERGY = 4.5947 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 S1 #1 O1 15 18 32 0 107.007 -0.163 0.013 -0.001 0.250 O1 S1 #1 S2 32 18 15 0 107.007 -0.163 0.001 0.000 0.250 S2 S1 #1 O2 15 18 32 0 108.806 1.636 0.013 0.013 0.250 O2 S1 #1 S2 32 18 15 0 108.806 1.636 0.000 0.000 0.250 S2 S1 #1 C1 15 18 37 0 104.294 2.895 0.013 0.023 0.250 C1 S1 #1 S2 37 18 15 0 104.294 2.895 0.006 0.011 0.250 O1 S1 #1 O2 32 18 32 0 120.443 -0.481 0.001 0.000 0.404 O2 S1 #1 O1 32 18 32 0 120.443 -0.481 0.000 0.000 0.404 O1 S1 #1 C1 32 18 37 0 106.528 1.248 0.001 0.001 0.300 C1 S1 #1 O1 37 18 32 0 106.528 1.248 0.006 0.006 0.300 O2 S1 #1 C1 32 18 37 0 108.610 3.330 0.000 -0.001 0.300 C1 S1 #1 O2 37 18 32 0 108.610 3.330 0.006 0.015 0.300 S1 S2 #2 S3 18 15 15 0 102.453 3.280 0.013 0.026 0.250 S3 S2 #2 S1 15 15 18 0 102.453 3.280 0.012 0.025 0.250 S2 S3 #3 S4 15 15 18 0 100.826 1.653 0.012 0.012 0.250 S4 S3 #3 S2 18 15 15 0 100.826 1.653 0.004 0.004 0.250 S3 S4 #4 O3 15 18 32 0 108.401 1.231 0.004 0.003 0.250 O3 S4 #4 S3 32 18 15 0 108.401 1.231 0.001 0.001 0.250 S3 S4 #4 O4 15 18 32 0 108.678 1.508 0.004 0.004 0.250 O4 S4 #4 S3 32 18 15 0 108.678 1.508 -0.001 -0.001 0.250 S3 S4 #4 C7 15 18 37 0 102.493 1.094 0.004 0.003 0.250 C7 S4 #4 S3 37 18 15 0 102.493 1.094 0.008 0.005 0.250 O3 S4 #4 O4 32 18 32 0 120.788 -0.136 0.001 0.000 0.404 O4 S4 #4 O3 32 18 32 0 120.788 -0.136 -0.001 0.000 0.404 O3 S4 #4 C7 32 18 37 0 107.561 2.281 0.001 0.001 0.300 C7 S4 #4 O3 37 18 32 0 107.561 2.281 0.008 0.013 0.300 O4 S4 #4 C7 32 18 37 0 107.401 2.121 -0.001 -0.002 0.300 C7 S4 #4 O4 37 18 32 0 107.401 2.121 0.008 0.012 0.300 S1 C1 #9 C2 18 37 37 0 120.169 6.178 0.006 0.048 0.500 C2 C1 #9 S1 37 37 18 0 120.169 6.178 0.023 0.107 0.300 S1 C1 #9 C6 18 37 37 0 119.142 5.151 0.006 0.040 0.500 C6 C1 #9 S1 37 37 18 0 119.142 5.151 0.026 0.100 0.300 C2 C1 #9 C6 37 37 37 0 120.653 0.676 0.023 -0.016 -0.411 C6 C1 #9 C2 37 37 37 0 120.653 0.676 0.026 -0.018 -0.411 C1 C2 #10 C3 37 37 37 0 119.453 -0.524 0.023 0.012 -0.411 C3 C2 #10 C1 37 37 37 0 119.453 -0.524 0.021 0.011 -0.411 C1 C2 #10 H1 37 37 5 0 121.191 0.620 0.023 0.009 0.250 H1 C2 #10 C1 5 37 37 0 121.191 0.620 0.004 0.002 0.279 C3 C2 #10 H1 37 37 5 0 119.355 -1.216 0.021 -0.016 0.250 H1 C2 #10 C3 5 37 37 0 119.355 -1.216 0.004 -0.004 0.279 C2 C3 #11 C4 37 37 37 0 120.108 0.131 0.021 -0.003 -0.411 C4 C3 #11 C2 37 37 37 0 120.108 0.131 0.022 -0.003 -0.411 C2 C3 #11 H2 37 37 5 0 119.867 -0.704 0.021 -0.009 0.250 H2 C3 #11 C2 5 37 37 0 119.867 -0.704 0.004 -0.002 0.279 C4 C3 #11 H2 37 37 5 0 120.025 -0.546 0.022 -0.007 0.250 H2 C3 #11 C4 5 37 37 0 120.025 -0.546 0.004 -0.001 0.279 C3 C4 #12 C5 37 37 37 0 120.258 0.281 0.022 -0.006 -0.411 C5 C4 #12 C3 37 37 37 0 120.258 0.281 0.022 -0.006 -0.411 C3 C4 #12 H3 37 37 5 0 119.825 -0.746 0.022 -0.010 0.250 H3 C4 #12 C3 5 37 37 0 119.825 -0.746 0.004 -0.002 0.279 C5 C4 #12 H3 37 37 5 0 119.917 -0.654 0.022 -0.009 0.250 H3 C4 #12 C5 5 37 37 0 119.917 -0.654 0.004 -0.002 0.279 C4 C5 #13 C6 37 37 37 0 120.017 0.040 0.022 -0.001 -0.411 C6 C5 #13 C4 37 37 37 0 120.017 0.040 0.021 -0.001 -0.411 C4 C5 #13 H4 37 37 5 0 119.886 -0.685 0.022 -0.009 0.250 H4 C5 #13 C4 5 37 37 0 119.886 -0.685 0.003 -0.002 0.279 C6 C5 #13 H4 37 37 5 0 120.096 -0.475 0.021 -0.006 0.250 H4 C5 #13 C6 5 37 37 0 120.096 -0.475 0.003 -0.001 0.279 C1 C6 #14 C5 37 37 37 0 119.489 -0.488 0.026 0.013 -0.411 C5 C6 #14 C1 37 37 37 0 119.489 -0.488 0.021 0.010 -0.411 C1 C6 #14 H5 37 37 5 0 121.013 0.442 0.026 0.007 0.250 H5 C6 #14 C1 5 37 37 0 121.013 0.442 0.004 0.001 0.279 C5 C6 #14 H5 37 37 5 0 119.495 -1.076 0.021 -0.014 0.250 H5 C6 #14 C5 5 37 37 0 119.495 -1.076 0.004 -0.003 0.279 S4 C7 #15 C8 18 37 37 0 119.484 5.493 0.008 0.053 0.500 C8 C7 #15 S4 37 37 18 0 119.484 5.493 0.025 0.103 0.300 S4 C7 #15 C12 18 37 37 0 119.692 5.701 0.008 0.055 0.500 C12 C7 #15 S4 37 37 18 0 119.692 5.701 0.024 0.105 0.300 C8 C7 #15 C12 37 37 37 0 120.799 0.822 0.025 -0.021 -0.411 C12 C7 #15 C8 37 37 37 0 120.799 0.822 0.024 -0.021 -0.411 C7 C8 #16 C9 37 37 37 0 119.390 -0.587 0.025 0.015 -0.411 C9 C8 #16 C7 37 37 37 0 119.390 -0.587 0.021 0.012 -0.411 C7 C8 #16 H6 37 37 5 0 121.029 0.458 0.025 0.007 0.250 H6 C8 #16 C7 5 37 37 0 121.029 0.458 0.004 0.001 0.279 C9 C8 #16 H6 37 37 5 0 119.581 -0.990 0.021 -0.013 0.250 H6 C8 #16 C9 5 37 37 0 119.581 -0.990 0.004 -0.003 0.279 C8 C9 #17 C10 37 37 37 0 120.052 0.075 0.021 -0.002 -0.411 C10 C9 #17 C8 37 37 37 0 120.052 0.075 0.022 -0.002 -0.411 C8 C9 #17 H7 37 37 5 0 120.025 -0.546 0.021 -0.007 0.250 H7 C9 #17 C8 5 37 37 0 120.025 -0.546 0.004 -0.001 0.279 C10 C9 #17 H7 37 37 5 0 119.922 -0.649 0.022 -0.009 0.250 H7 C9 #17 C10 5 37 37 0 119.922 -0.649 0.004 -0.002 0.279 C9 C10 #18 C11 37 37 37 0 120.309 0.332 0.022 -0.008 -0.411 C11 C10 #18 C9 37 37 37 0 120.309 0.332 0.022 -0.008 -0.411 C9 C10 #18 H8 37 37 5 0 119.835 -0.736 0.022 -0.010 0.250 H8 C10 #18 C9 5 37 37 0 119.835 -0.736 0.004 -0.002 0.279 C11 C10 #18 H8 37 37 5 0 119.854 -0.717 0.022 -0.010 0.250 H8 C10 #18 C11 5 37 37 0 119.854 -0.717 0.004 -0.002 0.279 C10 C11 #19 C12 37 37 37 0 120.062 0.085 0.022 -0.002 -0.411 C12 C11 #19 C10 37 37 37 0 120.062 0.085 0.021 -0.002 -0.411 C10 C11 #19 H9 37 37 5 0 119.888 -0.683 0.022 -0.009 0.250 H9 C11 #19 C10 5 37 37 0 119.888 -0.683 0.004 -0.002 0.279 C12 C11 #19 H9 37 37 5 0 120.049 -0.522 0.021 -0.007 0.250 H9 C11 #19 C12 5 37 37 0 120.049 -0.522 0.004 -0.001 0.279 C7 C12 #20 C11 37 37 37 0 119.377 -0.600 0.024 0.015 -0.411 C11 C12 #20 C7 37 37 37 0 119.377 -0.600 0.021 0.013 -0.411 C7 C12 #20 H10 37 37 5 0 121.090 0.519 0.024 0.008 0.250 H10 C12 #20 C7 5 37 37 0 121.090 0.519 0.004 0.001 0.279 C11 C12 #20 H10 37 37 5 0 119.532 -1.039 0.021 -0.014 0.250 H10 C12 #20 C11 5 37 37 0 119.532 -1.039 0.004 -0.003 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = 0.6109 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C1 C2 C6 #14 18 37 37 37 -1.902 0.003 0.035 S1 C1 C6 C2 #10 18 37 37 37 1.883 0.003 0.035 C2 C1 C6 S1 #1 37 37 37 18 -1.911 0.003 0.035 C1 C2 C3 H1 #21 37 37 37 5 -0.324 0.000 0.015 C1 C2 H1 C3 #11 37 37 5 37 0.330 0.000 0.015 C3 C2 H1 C1 #9 37 37 5 37 -0.324 0.000 0.015 C2 C3 C4 H2 #22 37 37 37 5 0.000 0.000 0.015 C2 C3 H2 C4 #12 37 37 5 37 0.000 0.000 0.015 C4 C3 H2 C2 #10 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 H3 #23 37 37 37 5 0.256 0.000 0.015 C3 C4 H3 C5 #13 37 37 5 37 -0.255 0.000 0.015 C5 C4 H3 C3 #11 37 37 5 37 0.255 0.000 0.015 C4 C5 C6 H4 #24 37 37 37 5 0.190 0.000 0.015 C4 C5 H4 C6 #14 37 37 5 37 -0.189 0.000 0.015 C6 C5 H4 C4 #12 37 37 5 37 0.190 0.000 0.015 C1 C6 C5 H5 #25 37 37 37 5 -0.448 0.000 0.015 C1 C6 H5 C5 #13 37 37 5 37 0.455 0.000 0.015 C5 C6 H5 C1 #9 37 37 5 37 -0.448 0.000 0.015 S4 C7 C8 C12 #20 18 37 37 37 -1.582 0.002 0.035 S4 C7 C12 C8 #16 18 37 37 37 1.586 0.002 0.035 C8 C7 C12 S4 #4 37 37 37 18 -1.604 0.002 0.035 C7 C8 C9 H6 #26 37 37 37 5 0.169 0.000 0.015 C7 C8 H6 C9 #17 37 37 5 37 -0.172 0.000 0.015 C9 C8 H6 C7 #15 37 37 5 37 0.169 0.000 0.015 C8 C9 C10 H7 #27 37 37 37 5 0.303 0.000 0.015 C8 C9 H7 C10 #18 37 37 5 37 -0.303 0.000 0.015 C10 C9 H7 C8 #16 37 37 5 37 0.303 0.000 0.015 C9 C10 C11 H8 #28 37 37 37 5 0.397 0.000 0.015 C9 C10 H8 C11 #19 37 37 5 37 -0.395 0.000 0.015 C11 C10 H8 C9 #17 37 37 5 37 0.395 0.000 0.015 C10 C11 C12 H9 #29 37 37 37 5 0.309 0.000 0.015 C10 C11 H9 C12 #20 37 37 5 37 -0.308 0.000 0.015 C12 C11 H9 C10 #18 37 37 5 37 0.309 0.000 0.015 C7 C12 C11 H10 #30 37 37 37 5 -0.186 0.000 0.015 C7 C12 H10 C11 #19 37 37 5 37 0.189 0.000 0.015 C11 C12 H10 C7 #15 37 37 5 37 -0.186 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0149 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 S2 #2 S3 #3 S4 18 15 15 18 0 74.331 -8.449 -1.400 -8.300 1.000 S1 C1 #9 C2 #10 C3 18 37 37 37 0 179.476 0.001 0.000 7.000 0.000 S1 C1 #9 C2 #10 H1 18 37 37 5 0 -0.903 0.002 0.000 7.000 0.000 S1 C1 #9 C6 #14 C5 18 37 37 37 0 -179.372 0.001 0.000 7.000 0.000 S1 C1 #9 C6 #14 H5 18 37 37 5 0 0.105 0.000 0.000 7.000 0.000 S2 S1 #1 C1 #9 C2 15 18 37 37 0 116.182 -1.263 0.000 -1.200 -0.300 S2 S1 #1 C1 #9 C6 15 18 37 37 0 -65.995 -1.009 0.000 -1.200 -0.300 S2 S3 #3 S4 #4 O3 15 15 18 32 0 35.059 0.059 0.000 0.000 0.160 S2 S3 #3 S4 #4 O4 15 15 18 32 0 -97.932 0.112 0.000 0.000 0.160 S2 S3 #3 S4 #4 C7 15 15 18 37 0 148.599 0.086 0.000 0.000 0.160 S3 S2 #2 S1 #1 O1 15 15 18 32 0 142.951 0.109 0.000 0.000 0.160 S3 S2 #2 S1 #1 O2 15 15 18 32 0 11.354 0.146 0.000 0.000 0.160 S3 S2 #2 S1 #1 C1 15 15 18 37 0 -104.410 0.135 0.000 0.000 0.160 S3 S4 #4 C7 #15 C8 15 18 37 37 0 88.584 -1.338 0.000 -1.200 -0.300 S3 S4 #4 C7 #15 C12 15 18 37 37 0 -93.237 -1.371 0.000 -1.200 -0.300 S4 C7 #15 C8 #16 C9 18 37 37 37 0 179.342 0.001 0.000 7.000 0.000 S4 C7 #15 C8 #16 H6 18 37 37 5 0 -0.461 0.000 0.000 7.000 0.000 S4 C7 #15 C12 #20 C11 18 37 37 37 0 -179.333 0.001 0.000 7.000 0.000 S4 C7 #15 C12 #20 H10 18 37 37 5 0 0.450 0.000 0.000 7.000 0.000 O1 S1 #1 C1 #9 C2 32 18 37 37 0 -130.835 -1.145 -0.173 -0.965 -0.610 O1 S1 #1 C1 #9 C6 32 18 37 37 0 46.987 -0.730 -0.173 -0.965 -0.610 O2 S1 #1 C1 #9 C2 32 18 37 37 0 0.282 -0.783 -0.173 -0.965 -0.610 O2 S1 #1 C1 #9 C6 32 18 37 37 0 178.104 -0.003 -0.173 -0.965 -0.610 O3 S4 #4 C7 #15 C8 32 18 37 37 0 -157.259 -0.343 -0.173 -0.965 -0.610 O3 S4 #4 C7 #15 C12 32 18 37 37 0 20.920 -0.735 -0.173 -0.965 -0.610 O4 S4 #4 C7 #15 C8 32 18 37 37 0 -25.821 -0.719 -0.173 -0.965 -0.610 O4 S4 #4 C7 #15 C12 32 18 37 37 0 152.357 -0.485 -0.173 -0.965 -0.610 C1 C2 #10 C3 #11 C4 37 37 37 37 0 -0.752 0.001 0.000 7.000 0.000 C1 C2 #10 C3 #11 H2 37 37 37 5 0 179.241 0.001 0.000 7.000 0.000 C1 C6 #14 C5 #13 C4 37 37 37 37 0 0.496 0.001 0.000 7.000 0.000 C1 C6 #14 C5 #13 H4 37 37 37 5 0 -179.723 0.000 0.000 7.000 0.000 C2 C1 #9 C6 #14 C5 37 37 37 37 0 -1.560 0.005 0.000 7.000 0.000 C2 C1 #9 C6 #14 H5 37 37 37 5 0 177.917 0.009 0.000 7.000 0.000 C2 C3 #11 C4 #12 C5 37 37 37 37 0 -0.296 0.000 0.000 7.000 0.000 C2 C3 #11 C4 #12 H3 37 37 37 5 0 179.999 0.000 0.000 7.000 0.000 C3 C2 #10 C1 #9 C6 37 37 37 37 0 1.687 0.006 0.000 7.000 0.000 C3 C4 #12 C5 #13 C6 37 37 37 37 0 0.425 0.000 0.000 7.000 0.000 C3 C4 #12 C5 #13 H4 37 37 37 5 0 -179.356 0.001 0.000 7.000 0.000 C4 C3 #11 C2 #10 H1 37 37 37 5 0 179.620 0.000 0.000 7.000 0.000 C4 C5 #13 C6 #14 H5 37 37 37 5 0 -178.989 0.002 0.000 7.000 0.000 C5 C4 #12 C3 #11 H2 37 37 37 5 0 179.710 0.000 0.000 7.000 0.000 C6 C1 #9 C2 #10 H1 37 37 37 5 0 -178.692 0.004 0.000 7.000 0.000 C6 C5 #13 C4 #12 H3 37 37 37 5 0 -179.871 0.000 0.000 7.000 0.000 C7 C8 #16 C9 #17 C10 37 37 37 37 0 -0.459 0.000 0.000 7.000 0.000 C7 C8 #16 C9 #17 H7 37 37 37 5 0 179.891 0.000 0.000 7.000 0.000 C7 C12 #20 C11 #19 C10 37 37 37 37 0 0.448 0.000 0.000 7.000 0.000 C7 C12 #20 C11 #19 H9 37 37 37 5 0 -179.909 0.000 0.000 7.000 0.000 C8 C7 #15 C12 #20 C11 37 37 37 37 0 -1.179 0.003 0.000 7.000 0.000 C8 C7 #15 C12 #20 H10 37 37 37 5 0 178.604 0.004 0.000 7.000 0.000 C8 C9 #17 C10 #18 C11 37 37 37 37 0 -0.259 0.000 0.000 7.000 0.000 C8 C9 #17 C10 #18 H8 37 37 37 5 0 -179.802 0.000 0.000 7.000 0.000 C9 C8 #16 C7 #15 C12 37 37 37 37 0 1.185 0.003 0.000 7.000 0.000 C9 C10 #18 C11 #19 C12 37 37 37 37 0 0.264 0.000 0.000 7.000 0.000 C9 C10 #18 C11 #19 H9 37 37 37 5 0 -179.379 0.001 0.000 7.000 0.000 C10 C9 #17 C8 #16 H6 37 37 37 5 0 179.347 0.001 0.000 7.000 0.000 C10 C11 #19 C12 #20 H10 37 37 37 5 0 -179.339 0.001 0.000 7.000 0.000 C11 C10 #18 C9 #17 H7 37 37 37 5 0 179.391 0.001 0.000 7.000 0.000 C12 C7 #15 C8 #16 H6 37 37 37 5 0 -178.619 0.004 0.000 7.000 0.000 C12 C11 #19 C10 #18 H8 37 37 37 5 0 179.807 0.000 0.000 7.000 0.000 H1 C2 #10 C3 #11 H2 5 37 37 5 0 -0.387 0.000 0.000 7.000 0.000 H2 C3 #11 C4 #12 H3 5 37 37 5 0 0.005 0.000 0.000 7.000 0.000 H3 C4 #12 C5 #13 H4 5 37 37 5 0 0.348 0.000 0.000 7.000 0.000 H4 C5 #13 C6 #14 H5 5 37 37 5 0 0.792 0.001 0.000 7.000 0.000 H6 C8 #16 C9 #17 H7 5 37 37 5 0 -0.303 0.000 0.000 7.000 0.000 H7 C9 #17 C10 #18 H8 5 37 37 5 0 -0.151 0.000 0.000 7.000 0.000 H8 C10 #18 C11 #19 H9 5 37 37 5 0 0.163 0.000 0.000 7.000 0.000 H9 C11 #19 C12 #20 H10 5 37 37 5 0 0.304 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -17.6663 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 58.333 28.927 66.141 -37.214 47.131 -17.725 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS S4 #4 S1 #1 3.829 -0.248 0.462 -0.710 130.757 3.997 0.268 O1 #5 S3 #3 4.392 -0.101 0.045 -0.147 4.300 4.075 0.120 O2 #6 S3 #3 3.103 1.520 2.922 -1.402 6.058 4.075 0.120 O2 #6 S4 #4 3.607 -0.112 0.289 -0.401 -84.222 3.830 0.136 O3 #7 S1 #1 3.993 -0.127 0.079 -0.206 -76.182 3.830 0.136 O3 #7 S2 #2 3.177 1.081 2.287 -1.206 5.919 4.075 0.120 O4 #8 S1 #1 3.772 -0.135 0.165 -0.300 -80.593 3.830 0.136 O4 #8 S2 #2 3.931 -0.114 0.190 -0.304 4.799 4.075 0.120 O4 #8 O2 #6 3.133 0.062 0.453 -0.391 44.080 3.620 0.076 C1 #9 S3 #3 4.205 -0.132 0.170 -0.303 0.062 4.286 0.134 C1 #9 S4 #4 3.898 -0.118 0.253 -0.371 -1.080 4.100 0.133 C1 #9 O3 #7 3.604 -0.030 0.206 -0.236 0.532 3.955 0.064 C1 #9 O4 #8 3.736 -0.054 0.132 -0.187 0.513 3.955 0.064 C2 #10 S2 #2 4.098 -0.123 0.236 -0.358 1.063 4.286 0.134 C2 #10 S3 #3 4.687 -0.107 0.042 -0.149 1.241 4.286 0.134 C2 #10 S4 #4 3.840 -0.104 0.305 -0.409 -18.273 4.100 0.133 C2 #10 O1 #5 3.735 -0.054 0.133 -0.187 6.416 3.955 0.064 C2 #10 O2 #6 2.945 1.099 1.966 -0.867 8.106 3.955 0.064 C2 #10 O3 #7 3.703 -0.050 0.148 -0.198 8.628 3.955 0.064 C2 #10 O4 #8 3.251 0.229 0.689 -0.459 9.807 3.955 0.064 C3 #11 S1 #1 4.052 -0.133 0.155 -0.288 -12.997 4.100 0.133 C3 #11 S2 #2 5.203 -0.064 0.010 -0.075 1.119 4.286 0.134 C3 #11 S4 #4 4.651 -0.091 0.026 -0.117 -15.120 4.100 0.133 C3 #11 O2 #6 4.339 -0.051 0.019 -0.070 7.376 3.955 0.064 C3 #11 O3 #7 4.222 -0.056 0.028 -0.084 7.579 3.955 0.064 C3 #11 O4 #8 4.105 -0.061 0.040 -0.101 7.793 3.955 0.064 C4 #12 S1 #1 4.558 -0.100 0.034 -0.133 -15.426 4.100 0.133 C4 #12 C1 #9 2.782 4.141 6.049 -1.907 0.119 4.193 0.068 C5 #13 S1 #1 4.044 -0.133 0.159 -0.292 -13.021 4.100 0.133 C5 #13 S2 #2 4.776 -0.099 0.033 -0.131 1.218 4.286 0.134 C5 #13 O1 #5 4.391 -0.048 0.017 -0.065 7.291 3.955 0.064 C5 #13 C2 #10 2.799 3.908 5.744 -1.836 1.967 4.193 0.068 C6 #14 S2 #2 3.535 0.442 1.376 -0.934 1.229 4.286 0.134 C6 #14 S3 #3 5.060 -0.075 0.015 -0.090 1.150 4.286 0.134 C6 #14 S4 #4 4.773 -0.080 0.018 -0.098 -14.738 4.100 0.133 C6 #14 O1 #5 3.058 0.659 1.341 -0.682 7.814 3.955 0.064 C6 #14 O2 #6 3.907 -0.064 0.075 -0.139 6.136 3.955 0.064 C6 #14 O3 #7 4.083 -0.062 0.043 -0.104 7.833 3.955 0.064 C6 #14 C3 #11 2.797 3.935 5.779 -1.844 1.969 4.193 0.068 C7 #15 S2 #2 4.621 -0.113 0.050 -0.163 0.057 4.286 0.134 C8 #16 S3 #3 3.752 0.056 0.691 -0.635 1.159 4.286 0.134 C8 #16 O3 #7 3.864 -0.063 0.086 -0.150 6.203 3.955 0.064 C8 #16 O4 #8 2.961 1.025 1.863 -0.838 8.064 3.955 0.064 C9 #17 S3 #3 4.922 -0.086 0.022 -0.108 1.182 4.286 0.134 C9 #17 S4 #4 4.047 -0.133 0.157 -0.290 -13.011 4.100 0.133 C9 #17 O4 #8 4.334 -0.051 0.020 -0.071 7.385 3.955 0.064 C10 #18 S4 #4 4.558 -0.100 0.034 -0.133 -15.426 4.100 0.133 C10 #18 C7 #15 2.780 4.166 6.080 -1.915 0.119 4.193 0.068 C11 #19 S3 #3 4.964 -0.082 0.020 -0.102 1.172 4.286 0.134 C11 #19 S4 #4 4.049 -0.133 0.157 -0.289 -13.005 4.100 0.133 C11 #19 O3 #7 4.330 -0.051 0.020 -0.071 7.392 3.955 0.064 C11 #19 C8 #16 2.799 3.902 5.737 -1.834 1.967 4.193 0.068 C12 #20 S2 #2 5.155 -0.068 0.012 -0.079 1.129 4.286 0.134 C12 #20 S3 #3 3.808 0.002 0.580 -0.577 1.143 4.286 0.134 C12 #20 O3 #7 2.951 1.074 1.931 -0.857 8.092 3.955 0.064 C12 #20 O4 #8 3.846 -0.063 0.092 -0.154 6.233 3.955 0.064 C12 #20 C9 #17 2.799 3.898 5.731 -1.833 1.967 4.193 0.068 H1 #21 S1 #1 2.917 0.318 0.777 -0.459 17.970 3.643 0.054 H1 #21 S2 #2 4.339 -0.034 0.012 -0.046 -1.339 3.929 0.044 H1 #21 S4 #4 3.643 -0.054 0.054 -0.108 19.246 3.643 0.054 H1 #21 O2 #6 2.545 0.486 0.910 -0.423 -12.478 3.368 0.034 H1 #21 O4 #8 2.699 0.198 0.488 -0.290 -11.777 3.368 0.034 H1 #21 C4 #12 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H1 #21 C5 #13 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H1 #21 C6 #14 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H2 #22 C1 #9 3.398 -0.004 0.097 -0.101 -0.098 3.793 0.025 H2 #22 C5 #13 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H2 #22 C6 #14 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H2 #22 H1 #21 2.470 0.060 0.203 -0.143 2.224 2.970 0.022 H3 #23 C1 #9 3.869 -0.024 0.019 -0.043 -0.114 3.793 0.025 H3 #23 C2 #10 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H3 #23 C6 #14 3.402 -0.005 0.095 -0.100 -1.624 3.793 0.025 H3 #23 H2 #22 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H4 #24 C1 #9 3.402 -0.005 0.095 -0.100 -0.097 3.793 0.025 H4 #24 C2 #10 3.886 -0.024 0.018 -0.042 -1.898 3.793 0.025 H4 #24 C3 #11 3.404 -0.005 0.095 -0.099 -1.622 3.793 0.025 H4 #24 H3 #23 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H5 #25 S1 #1 2.892 0.367 0.852 -0.485 18.120 3.643 0.054 H5 #25 S2 #2 3.345 0.066 0.319 -0.253 -1.731 3.929 0.044 H5 #25 O1 #5 2.819 0.082 0.301 -0.219 -11.287 3.368 0.034 H5 #25 C2 #10 3.420 -0.007 0.090 -0.097 -1.615 3.793 0.025 H5 #25 C3 #11 3.884 -0.024 0.018 -0.042 -1.899 3.793 0.025 H5 #25 C4 #12 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H5 #25 H4 #24 2.475 0.057 0.198 -0.141 2.219 2.970 0.022 H6 #26 S3 #3 3.784 -0.042 0.072 -0.114 -1.533 3.929 0.044 H6 #26 S4 #4 2.901 0.350 0.825 -0.476 18.068 3.643 0.054 H6 #26 O4 #8 2.609 0.342 0.703 -0.361 -12.177 3.368 0.034 H6 #26 C10 #18 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H6 #26 C11 #19 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H6 #26 C12 #20 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H7 #27 C7 #15 3.400 -0.004 0.096 -0.100 -0.097 3.793 0.025 H7 #27 C11 #19 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H7 #27 C12 #20 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H7 #27 H6 #26 2.476 0.056 0.197 -0.141 2.218 2.970 0.022 H8 #28 C7 #15 3.868 -0.024 0.019 -0.043 -0.114 3.793 0.025 H8 #28 C8 #16 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #28 C12 #20 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H8 #28 H7 #27 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H9 #29 C7 #15 3.400 -0.004 0.096 -0.100 -0.097 3.793 0.025 H9 #29 C8 #16 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H9 #29 C9 #17 3.406 -0.005 0.094 -0.099 -1.622 3.793 0.025 H9 #29 H8 #28 2.480 0.054 0.194 -0.139 2.215 2.970 0.022 H10 #30 S3 #3 3.883 -0.044 0.052 -0.096 -1.494 3.929 0.044 H10 #30 S4 #4 2.906 0.339 0.809 -0.470 18.034 3.643 0.054 H10 #30 O3 #7 2.581 0.399 0.786 -0.386 -12.305 3.368 0.034 H10 #30 C8 #16 3.422 -0.007 0.089 -0.096 -1.614 3.793 0.025 H10 #30 C9 #17 3.887 -0.024 0.018 -0.042 -1.898 3.793 0.025 H10 #30 C10 #18 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H10 #30 H9 #29 2.476 0.057 0.197 -0.141 2.219 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-IODOSUCCINIMIDE (ABSOLUTE CONFIGURATION) 981051422 New Structure Name/Conformational Index: ZZZVCQ01 RING 1 HAS 1 SUBRINGS PI PAIR ON SP2-N 4 SUBRING 1 has 2 PI electrons ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL I1 #1 I O1 #2 O=CN O2 #3 O=CN N1 #4 NC=O C1 #5 C=ON C2 #6 CR C3 #7 CR C4 #8 C=ON H1 #9 HC H2 #10 HC H3 #11 HC H4 #12 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE I1 #1 14 O1 #2 7 O2 #3 7 N1 #4 10 C1 #5 3 C2 #6 1 C3 #7 1 C4 #8 3 H1 #9 5 H2 #10 5 H3 #11 5 H4 #12 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE I1 #1 0.000 O1 #2 0.000 O2 #3 0.000 N1 #4 0.000 C1 #5 0.000 C2 #6 0.000 C3 #7 0.000 C4 #8 0.000 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE I1 #1 0.036 O1 #2 -0.570 O2 #3 -0.570 N1 #4 -0.156 C1 #5 0.569 C2 #6 0.061 C3 #7 0.061 C4 #8 0.569 H1 #9 0.000 H2 #10 0.000 H3 #11 0.000 H4 #12 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -24.07078 Bond Stretching 0.17095 Angle Bending 2.18184 Out-of-Plane Bending 0.00000 Stretch-Bend -0.05920 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 1.35077 Total Torsion 1.35077 Nonbonded vdW Repulsion 9.87580 vdW Attraction -7.20438 Net vdW 2.67142 Electrostatic -30.38656 RMS gradient = 4.04E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- I1 #1 N1 #4 14 10 0 2.060 2.029 0.031 0.129 1.967 O1 #2 C1 #5 7 3 0 1.224 1.222 0.002 0.002 12.950 O2 #3 C4 #8 7 3 0 1.224 1.222 0.002 0.002 12.950 N1 #4 C1 #5 10 3 0 1.371 1.369 0.002 0.002 5.829 N1 #4 C4 #8 10 3 0 1.371 1.369 0.002 0.002 5.829 C1 #5 C2 #6 3 1 0 1.499 1.492 0.007 0.014 4.190 C2 #6 C3 #7 1 1 0 1.512 1.508 0.004 0.006 4.258 C2 #6 H1 #9 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #6 H2 #10 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #7 C4 #8 1 3 0 1.499 1.492 0.007 0.013 4.190 C3 #7 H3 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #7 H4 #12 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.1709 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- I1 N1 #4 C1 14 10 3 0 123.931 124.162 -0.231 0.001 0.871 I1 N1 #4 C4 14 10 3 0 123.926 124.162 -0.236 0.001 0.871 C1 N1 #4 C4 3 10 3 0 112.143 120.274 -8.131 1.086 0.709 O1 C1 #5 N1 7 3 10 0 127.817 127.152 0.665 0.009 0.907 O1 C1 #5 C2 7 3 1 0 122.995 124.410 -1.415 0.042 0.938 N1 C1 #5 C2 10 3 1 0 109.188 112.735 -3.547 0.278 0.984 C1 C2 #6 C3 3 1 1 0 104.740 107.517 -2.777 0.134 0.777 C1 C2 #6 H1 3 1 5 0 109.824 108.385 1.439 0.029 0.650 C1 C2 #6 H2 3 1 5 0 109.823 108.385 1.438 0.029 0.650 C3 C2 #6 H1 1 1 5 0 111.417 110.549 0.868 0.010 0.636 C3 C2 #6 H2 1 1 5 0 111.418 110.549 0.869 0.010 0.636 H1 C2 #6 H2 5 1 5 0 109.522 108.836 0.686 0.005 0.516 C2 C3 #7 C4 1 1 3 0 104.743 107.517 -2.774 0.134 0.777 C2 C3 #7 H3 1 1 5 0 111.416 110.549 0.867 0.010 0.636 C2 C3 #7 H4 1 1 5 0 111.416 110.549 0.867 0.010 0.636 C4 C3 #7 H3 3 1 5 0 109.827 108.385 1.442 0.029 0.650 C4 C3 #7 H4 3 1 5 0 109.823 108.385 1.438 0.029 0.650 H3 C3 #7 H4 5 1 5 0 109.520 108.836 0.684 0.005 0.516 O2 C4 #8 N1 7 3 10 0 127.817 127.152 0.665 0.009 0.907 O2 C4 #8 C3 7 3 1 0 122.996 124.410 -1.414 0.042 0.938 N1 C4 #8 C3 10 3 1 0 109.187 112.735 -3.548 0.278 0.984 TOTAL ANGLE STRAIN ENERGY = 2.1818 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- I1 N1 #4 C1 14 10 3 0 123.931 -0.231 0.031 -0.009 0.500 C1 N1 #4 I1 3 10 14 0 123.931 -0.231 0.002 0.000 0.300 I1 N1 #4 C4 14 10 3 0 123.926 -0.236 0.031 -0.009 0.500 C4 N1 #4 I1 3 10 14 0 123.926 -0.236 0.002 0.000 0.300 C1 N1 #4 C4 3 10 3 0 112.143 -8.131 0.002 0.009 -0.219 C4 N1 #4 C1 3 10 3 0 112.143 -8.131 0.002 0.009 -0.219 O1 C1 #5 N1 7 3 10 0 127.817 0.665 0.002 0.002 0.771 N1 C1 #5 O1 10 3 7 0 127.817 0.665 0.002 0.001 0.353 O1 C1 #5 C2 7 3 1 0 122.995 -1.415 0.002 -0.005 0.856 C2 C1 #5 O1 1 3 7 0 122.995 -1.415 0.007 -0.004 0.154 N1 C1 #5 C2 10 3 1 0 109.188 -3.547 0.002 -0.013 0.732 C2 C1 #5 N1 1 3 10 0 109.188 -3.547 0.007 -0.013 0.223 C1 C2 #6 C3 3 1 1 0 104.740 -2.777 0.007 -0.004 0.092 C3 C2 #6 C1 1 1 3 0 104.740 -2.777 0.004 -0.007 0.211 C1 C2 #6 H1 3 1 5 0 109.824 1.439 0.007 0.004 0.157 H1 C2 #6 C1 5 1 3 0 109.824 1.439 0.001 0.000 0.115 C1 C2 #6 H2 3 1 5 0 109.823 1.438 0.007 0.004 0.157 H2 C2 #6 C1 5 1 3 0 109.823 1.438 0.001 0.000 0.115 C3 C2 #6 H1 1 1 5 0 111.417 0.868 0.004 0.002 0.227 H1 C2 #6 C3 5 1 1 0 111.417 0.868 0.001 0.000 0.070 C3 C2 #6 H2 1 1 5 0 111.418 0.869 0.004 0.002 0.227 H2 C2 #6 C3 5 1 1 0 111.418 0.869 0.001 0.000 0.070 H1 C2 #6 H2 5 1 5 0 109.522 0.686 0.001 0.000 0.115 H2 C2 #6 H1 5 1 5 0 109.522 0.686 0.001 0.000 0.115 C2 C3 #7 C4 1 1 3 0 104.743 -2.774 0.004 -0.007 0.211 C4 C3 #7 C2 3 1 1 0 104.743 -2.774 0.007 -0.004 0.092 C2 C3 #7 H3 1 1 5 0 111.416 0.867 0.004 0.002 0.227 H3 C3 #7 C2 5 1 1 0 111.416 0.867 0.001 0.000 0.070 C2 C3 #7 H4 1 1 5 0 111.416 0.867 0.004 0.002 0.227 H4 C3 #7 C2 5 1 1 0 111.416 0.867 0.001 0.000 0.070 C4 C3 #7 H3 3 1 5 0 109.827 1.442 0.007 0.004 0.157 H3 C3 #7 C4 5 1 3 0 109.827 1.442 0.001 0.000 0.115 C4 C3 #7 H4 3 1 5 0 109.823 1.438 0.007 0.004 0.157 H4 C3 #7 C4 5 1 3 0 109.823 1.438 0.001 0.000 0.115 H3 C3 #7 H4 5 1 5 0 109.520 0.684 0.001 0.000 0.115 H4 C3 #7 H3 5 1 5 0 109.520 0.684 0.001 0.000 0.115 O2 C4 #8 N1 7 3 10 0 127.817 0.665 0.002 0.002 0.771 N1 C4 #8 O2 10 3 7 0 127.817 0.665 0.002 0.001 0.353 O2 C4 #8 C3 7 3 1 0 122.996 -1.414 0.002 -0.005 0.856 C3 C4 #8 O2 1 3 7 0 122.996 -1.414 0.007 -0.004 0.154 N1 C4 #8 C3 10 3 1 0 109.187 -3.548 0.002 -0.014 0.732 C3 C4 #8 N1 1 3 10 0 109.187 -3.548 0.007 -0.013 0.223 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0592 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- I1 N1 C1 C4 #8 14 10 3 3 0.000 0.000 -0.020 I1 N1 C4 C1 #5 14 10 3 3 0.000 0.000 -0.020 C1 N1 C4 I1 #1 3 10 3 14 0.000 0.000 -0.020 O1 C1 N1 C2 #6 7 3 10 1 0.000 0.000 0.129 O1 C1 C2 N1 #4 7 3 1 10 0.000 0.000 0.129 N1 C1 C2 O1 #2 10 3 1 7 0.000 0.000 0.129 O2 C4 N1 C3 #7 7 3 10 1 0.000 0.000 0.129 O2 C4 C3 N1 #4 7 3 1 10 0.000 0.000 0.129 N1 C4 C3 O2 #3 10 3 1 7 0.000 0.000 0.129 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ I1 N1 #4 C1 #5 O1 14 10 3 7 0 -0.003 0.000 0.000 6.000 0.000 I1 N1 #4 C1 #5 C2 14 10 3 1 0 179.999 0.000 0.000 6.000 0.000 I1 N1 #4 C4 #8 O2 14 10 3 7 0 0.001 0.000 0.000 6.000 0.000 I1 N1 #4 C4 #8 C3 14 10 3 1 0 -179.997 0.000 0.000 6.000 0.000 O1 C1 #5 N1 #4 C4 7 3 10 3 0 -179.998 0.000 0.776 -0.585 -0.145 O1 C1 #5 C2 #6 C3 7 3 1 1 0 179.997 0.000 0.825 0.139 0.325 O1 C1 #5 C2 #6 H1 7 3 1 5 0 -60.253 -0.568 0.659 -1.407 0.308 O1 C1 #5 C2 #6 H2 7 3 1 5 0 60.248 -0.567 0.659 -1.407 0.308 O2 C4 #8 N1 #4 C1 7 3 10 3 0 179.996 0.000 0.776 -0.585 -0.145 O2 C4 #8 C3 #7 C2 7 3 1 1 0 -179.999 0.000 0.825 0.139 0.325 O2 C4 #8 C3 #7 H3 7 3 1 5 0 -60.248 -0.567 0.659 -1.407 0.308 O2 C4 #8 C3 #7 H4 7 3 1 5 0 60.252 -0.568 0.659 -1.407 0.308 N1 C1 #5 C2 #6 C3 10 3 1 1 5 -0.004 0.000 0.000 0.000 0.000 N1 C1 #5 C2 #6 H1 10 3 1 5 0 119.745 0.506 -0.412 0.693 0.087 N1 C1 #5 C2 #6 H2 10 3 1 5 0 -119.754 0.506 -0.412 0.693 0.087 N1 C4 #8 C3 #7 C2 10 3 1 1 5 -0.002 0.000 0.000 0.000 0.000 N1 C4 #8 C3 #7 H3 10 3 1 5 0 119.750 0.506 -0.412 0.693 0.087 N1 C4 #8 C3 #7 H4 10 3 1 5 0 -119.750 0.506 -0.412 0.693 0.087 C1 N1 #4 C4 #8 C3 3 10 3 1 5 -0.001 0.000 0.000 6.000 0.000 C1 C2 #6 C3 #7 C4 3 1 1 3 5 0.003 1.700 0.200 -0.800 1.500 C1 C2 #6 C3 #7 H3 3 1 1 5 0 -118.679 -0.022 -0.256 0.058 0.000 C1 C2 #6 C3 #7 H4 3 1 1 5 0 118.680 -0.022 -0.256 0.058 0.000 C2 C1 #5 N1 #4 C4 1 3 10 3 5 0.003 0.000 0.000 6.000 0.000 C4 C3 #7 C2 #6 H1 3 1 1 5 0 -118.674 -0.022 -0.256 0.058 0.000 C4 C3 #7 C2 #6 H2 3 1 1 5 0 118.680 -0.022 -0.256 0.058 0.000 H1 C2 #6 C3 #7 H3 5 1 1 5 0 122.643 -0.605 0.284 -1.386 0.314 H1 C2 #6 C3 #7 H4 5 1 1 5 0 0.003 0.598 0.284 -1.386 0.314 H2 C2 #6 C3 #7 H3 5 1 1 5 0 -0.003 0.598 0.284 -1.386 0.314 H2 C2 #6 C3 #7 H4 5 1 1 5 0 -122.643 -0.605 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = 1.3508 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -27.715 2.671 9.876 -7.204 -30.387 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #2 I1 #1 3.354 1.219 2.592 -1.373 -1.501 4.297 0.138 O2 #3 I1 #1 3.354 1.219 2.592 -1.373 -1.501 4.297 0.138 C1 #5 O2 #3 3.458 -0.035 0.197 -0.233 -23.023 3.776 0.066 C2 #6 I1 #1 4.341 -0.166 0.202 -0.369 0.125 4.407 0.167 C2 #6 O2 #3 3.563 -0.059 0.126 -0.185 -2.397 3.747 0.067 C3 #7 I1 #1 4.341 -0.166 0.203 -0.369 0.125 4.407 0.167 C3 #7 O1 #2 3.563 -0.059 0.126 -0.185 -2.397 3.747 0.067 C4 #8 O1 #2 3.458 -0.035 0.197 -0.233 -23.023 3.776 0.066 H1 #9 O1 #2 2.738 0.092 0.326 -0.234 0.000 3.280 0.036 H1 #9 N1 #4 3.073 0.028 0.184 -0.156 0.000 3.563 0.030 H1 #9 C4 #8 3.133 0.026 0.170 -0.144 0.000 3.633 0.027 H2 #10 O1 #2 2.738 0.092 0.326 -0.234 0.000 3.280 0.036 H2 #10 N1 #4 3.073 0.028 0.184 -0.156 0.000 3.563 0.030 H2 #10 C4 #8 3.133 0.026 0.170 -0.144 0.000 3.633 0.027 H3 #11 O2 #3 2.738 0.092 0.326 -0.234 0.000 3.280 0.036 H3 #11 N1 #4 3.073 0.028 0.184 -0.156 0.000 3.563 0.030 H3 #11 C1 #5 3.133 0.026 0.170 -0.144 0.000 3.633 0.027 H3 #11 H1 #9 2.921 -0.021 0.027 -0.048 0.000 2.970 0.022 H3 #11 H2 #10 2.311 0.200 0.419 -0.219 0.000 2.970 0.022 H4 #12 O2 #3 2.738 0.092 0.326 -0.234 0.000 3.280 0.036 H4 #12 N1 #4 3.073 0.028 0.184 -0.156 0.000 3.563 0.030 H4 #12 C1 #5 3.133 0.026 0.170 -0.144 0.000 3.633 0.027 H4 #12 H1 #9 2.311 0.200 0.419 -0.219 0.000 2.970 0.022 H4 #12 H2 #10 2.921 -0.021 0.027 -0.048 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: OXAZOLE 981051422 New Structure Name/Conformational Index: AR14A RING 1 HAS 1 SUBRINGS PI PAIR ON O OR S 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 OFUR C2 #2 C5A N3 #3 N5B C4 #4 C5B C5 #5 C5A H6 #6 HC H7 #7 HC H8 #8 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 59 C2 #2 63 N3 #3 66 C4 #4 64 C5 #5 63 H6 #6 5 H7 #7 5 H8 #8 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C2 #2 0.000 N3 #3 0.000 C4 #4 0.000 C5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.280 C2 #2 0.328 N3 #3 -0.565 C4 #4 0.077 C5 #5 -0.010 H6 #6 0.150 H7 #7 0.150 H8 #8 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 5.70458 Bond Stretching 0.01877 Angle Bending 0.98462 Out-of-Plane Bending 0.00000 Stretch-Bend -0.01352 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 1.04351 vdW Attraction -0.87054 Net vdW 0.17298 Electrostatic 4.54172 RMS gradient = 3.26E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #2 59 63 0 1.362 1.360 0.002 0.001 5.787 O1 #1 C5 #5 59 63 0 1.362 1.360 0.002 0.002 5.787 C2 #2 N3 #3 63 66 0 1.314 1.313 0.001 0.001 8.326 C2 #2 H6 #6 63 5 0 1.081 1.080 0.001 0.000 5.531 N3 #3 C4 #4 66 64 0 1.372 1.369 0.003 0.003 4.456 C4 #4 C5 #5 64 63 0 1.372 1.377 -0.005 0.011 7.118 C4 #4 H7 #7 64 5 0 1.081 1.080 0.001 0.000 5.506 C5 #5 H8 #8 63 5 0 1.080 1.080 0.000 0.000 5.531 TOTAL BOND STRAIN ENERGY = 0.0188 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 O1 #1 C5 63 59 63 0 103.708 106.313 -2.605 0.193 1.273 O1 C2 #2 N3 59 63 66 0 115.093 115.592 -0.499 0.006 1.181 O1 C2 #2 H6 59 63 5 0 116.651 114.076 2.575 0.112 0.784 N3 C2 #2 H6 66 63 5 0 128.256 125.134 3.122 0.134 0.643 C2 N3 #3 C4 63 66 64 0 103.393 103.779 -0.386 0.004 1.206 N3 C4 #4 C5 66 64 63 0 109.857 111.621 -1.764 0.072 1.038 N3 C4 #4 H7 66 64 5 0 121.850 120.478 1.372 0.029 0.699 C5 C4 #4 H7 63 64 5 0 128.293 126.170 2.123 0.049 0.501 O1 C5 #5 C4 59 63 64 0 107.948 110.108 -2.160 0.107 1.035 O1 C5 #5 H8 59 63 5 0 116.687 114.076 2.611 0.115 0.784 C4 C5 #5 H8 64 63 5 0 135.365 131.721 3.644 0.164 0.577 TOTAL ANGLE STRAIN ENERGY = 0.9846 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 O1 #1 C5 63 59 63 0 103.708 -2.605 0.002 -0.006 0.497 C5 O1 #1 C2 63 59 63 0 103.708 -2.605 0.002 -0.008 0.497 O1 C2 #2 N3 59 63 66 0 115.093 -0.499 0.002 -0.002 0.775 N3 C2 #2 O1 66 63 59 0 115.093 -0.499 0.001 0.000 0.300 O1 C2 #2 H6 59 63 5 0 116.651 2.575 0.002 0.007 0.588 H6 C2 #2 O1 5 63 59 0 116.651 2.575 0.001 0.000 0.067 N3 C2 #2 H6 66 63 5 0 128.256 3.122 0.001 0.005 0.464 H6 C2 #2 N3 5 63 66 0 128.256 3.122 0.001 0.001 0.110 C2 N3 #3 C4 63 66 64 0 103.393 -0.386 0.001 0.000 0.213 C4 N3 #3 C2 64 66 63 0 103.393 -0.386 0.003 0.000 -0.173 N3 C4 #4 C5 66 64 63 0 109.857 -1.764 0.003 -0.001 0.078 C5 C4 #4 N3 63 64 66 0 109.857 -1.764 -0.005 0.003 0.171 N3 C4 #4 H7 66 64 5 0 121.850 1.372 0.003 0.004 0.452 H7 C4 #4 N3 5 64 66 0 121.850 1.372 0.001 0.000 0.113 C5 C4 #4 H7 63 64 5 0 128.293 2.123 -0.005 -0.008 0.345 H7 C4 #4 C5 5 64 63 0 128.293 2.123 0.001 0.000 0.086 O1 C5 #5 C4 59 63 64 0 107.948 -2.160 0.002 -0.011 0.852 C4 C5 #5 O1 64 63 59 0 107.948 -2.160 -0.005 0.008 0.332 O1 C5 #5 H8 59 63 5 0 116.687 2.611 0.002 0.009 0.588 H8 C5 #5 O1 5 63 59 0 116.687 2.611 0.000 0.000 0.067 C4 C5 #5 H8 64 63 5 0 135.365 3.644 -0.005 -0.015 0.370 H8 C5 #5 C4 5 63 64 0 135.365 3.644 0.000 0.000 0.055 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0135 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C2 N3 H6 #6 59 63 66 5 0.000 0.000 0.085 O1 C2 H6 N3 #3 59 63 5 66 0.000 0.000 0.085 N3 C2 H6 O1 #1 66 63 5 59 0.000 0.000 0.085 N3 C4 C5 H7 #7 66 64 63 5 0.000 0.000 0.043 N3 C4 H7 C5 #5 66 64 5 63 0.000 0.000 0.043 C5 C4 H7 N3 #3 63 64 5 66 0.000 0.000 0.043 O1 C5 C4 H8 #8 59 63 64 5 0.000 0.000 0.033 O1 C5 H8 C4 #4 59 63 5 64 0.000 0.000 0.033 C4 C5 H8 O1 #1 64 63 5 59 0.000 0.000 0.033 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #2 N3 #3 C4 59 63 66 64 0 0.000 0.000 0.000 7.000 0.000 O1 C5 #5 C4 #4 N3 59 63 64 66 0 0.000 0.000 0.000 7.000 0.000 O1 C5 #5 C4 #4 H7 59 63 64 5 0 180.000 0.000 0.000 7.000 0.000 C2 O1 #1 C5 #5 C4 63 59 63 64 0 0.000 0.000 0.000 7.000 0.000 C2 O1 #1 C5 #5 H8 63 59 63 5 0 180.000 0.000 0.000 7.000 0.000 C2 N3 #3 C4 #4 C5 63 66 64 63 0 0.000 0.000 0.000 7.000 0.000 C2 N3 #3 C4 #4 H7 63 66 64 5 0 180.000 0.000 0.000 7.000 0.000 N3 C2 #2 O1 #1 C5 66 63 59 63 0 0.000 0.000 0.000 7.000 0.000 N3 C4 #4 C5 #5 H8 66 64 63 5 0 180.000 0.000 0.000 7.000 0.000 C4 N3 #3 C2 #2 H6 64 66 63 5 0 180.000 0.000 0.000 7.000 0.000 C5 O1 #1 C2 #2 H6 63 59 63 5 0 180.000 0.000 0.000 7.000 0.000 H7 C4 #4 C5 #5 H8 5 64 63 5 0 0.000 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 4.715 0.173 1.044 -0.871 4.542 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H6 #6 C4 #4 3.172 0.060 0.217 -0.157 0.895 3.793 0.025 H6 #6 C5 #5 3.154 0.068 0.231 -0.163 -0.117 3.793 0.025 H7 #7 O1 #1 3.265 -0.036 0.038 -0.075 -3.155 3.280 0.036 H7 #7 C2 #2 3.142 0.074 0.241 -0.167 3.840 3.793 0.025 H8 #8 C2 #2 3.153 0.069 0.232 -0.163 3.827 3.793 0.025 H8 #8 N3 #3 3.316 -0.033 0.041 -0.074 -6.275 3.368 0.034 H8 #8 H7 #7 2.812 -0.019 0.043 -0.062 1.958 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: GLYOXYLIC ACID 981051422 New Structure Name/Conformational Index: CA04A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O1 #1 O=CR C2 #2 C=OR C3 #3 COO O4 #4 O=CO O5 #5 OC=O H6 #6 HOCO H7 #7 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O1 #1 7 C2 #2 3 C3 #3 3 O4 #4 7 O5 #5 6 H6 #6 24 H7 #7 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O4 #4 0.000 O5 #5 0.000 H6 #6 0.000 H7 #7 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O1 #1 -0.570 C2 #2 0.510 C3 #3 0.720 O4 #4 -0.570 O5 #5 -0.650 H6 #6 0.500 H7 #7 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 21.28840 Bond Stretching 0.63728 Angle Bending 4.24423 Out-of-Plane Bending 0.00000 Stretch-Bend -0.42114 Bond Torsion Rotatable Bonds 0.37900 Ring Bonds 0.00000 Total Torsion 0.37900 Nonbonded vdW Repulsion 2.20142 vdW Attraction -1.44235 Net vdW 0.75906 Electrostatic 15.68996 RMS gradient = 3.54E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O1 #1 C2 #2 7 3 0 1.220 1.222 -0.002 0.003 12.950 C2 #2 C3 #3 3 3 1 1.526 1.489 0.037 0.402 4.418 C2 #2 H7 #7 3 5 0 1.101 1.101 0.000 0.000 4.650 C3 #3 O4 #4 3 7 0 1.216 1.222 -0.006 0.036 12.950 C3 #3 O5 #5 3 6 0 1.334 1.355 -0.021 0.192 5.801 O5 #5 H6 #6 6 24 0 0.978 0.981 -0.003 0.004 7.403 TOTAL BOND STRAIN ENERGY = 0.6373 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C2 #2 C3 7 3 3 1 123.155 117.024 6.131 0.725 0.919 O1 C2 #2 H7 7 3 5 0 123.544 123.439 0.105 0.000 0.670 C3 C2 #2 H7 3 3 5 1 113.301 113.762 -0.461 0.004 0.943 C2 C3 #3 O4 3 3 7 1 122.544 117.024 5.520 0.590 0.919 C2 C3 #3 O5 3 3 6 1 114.216 103.030 11.186 2.364 0.935 O4 C3 #3 O5 7 3 6 0 123.240 124.425 -1.185 0.036 1.155 C3 O5 #5 H6 3 6 24 0 105.679 111.948 -6.269 0.524 0.583 TOTAL ANGLE STRAIN ENERGY = 4.2442 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C2 #2 C3 7 3 3 1 123.155 6.131 -0.002 -0.025 0.866 C3 C2 #2 O1 3 3 7 1 123.155 6.131 0.037 -0.053 -0.093 O1 C2 #2 H7 7 3 5 0 123.544 0.105 -0.002 0.000 0.805 H7 C2 #2 O1 5 3 7 0 123.544 0.105 0.000 0.000 0.032 C3 C2 #2 H7 3 3 5 1 113.301 -0.461 0.037 -0.011 0.251 H7 C2 #2 C3 5 3 3 1 113.301 -0.461 0.000 0.000 0.133 C2 C3 #3 O4 3 3 7 1 122.544 5.520 0.037 -0.048 -0.093 O4 C3 #3 C2 7 3 3 1 122.544 5.520 -0.006 -0.074 0.866 C2 C3 #3 O5 3 3 6 1 114.216 11.186 0.037 0.068 0.066 O5 C3 #3 C2 6 3 3 1 114.216 11.186 -0.021 -0.394 0.668 O4 C3 #3 O5 7 3 6 0 123.240 -1.185 -0.006 0.011 0.578 O5 C3 #3 O4 6 3 7 0 123.240 -1.185 -0.021 0.031 0.494 C3 O5 #5 H6 3 6 24 0 105.679 -6.269 -0.021 0.071 0.215 H6 O5 #5 C3 24 6 3 0 105.679 -6.269 -0.003 0.003 0.064 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4211 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O1 C2 C3 H7 #7 7 3 3 5 0.000 0.000 0.113 O1 C2 H7 C3 #3 7 3 5 3 0.000 0.000 0.113 C3 C2 H7 O1 #1 3 3 5 7 0.000 0.000 0.113 C2 C3 O4 O5 #5 3 3 7 6 0.000 0.000 0.127 C2 C3 O5 O4 #4 3 3 6 7 0.000 0.000 0.127 O4 C3 O5 C2 #2 7 3 6 3 0.000 0.000 0.127 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 C2 #2 C3 #3 O4 7 3 3 7 1 179.999 0.000 -0.260 1.084 0.193 O1 C2 #2 C3 #3 O5 7 3 3 6 1 0.001 -0.813 -0.495 0.793 -0.318 C2 C3 #3 O5 #5 H6 3 3 6 24 2 -179.998 0.000 1.663 4.073 0.094 O4 C3 #3 C2 #2 H7 7 3 3 5 1 0.000 -0.412 0.000 0.177 -0.412 O4 C3 #3 O5 #5 H6 7 3 6 24 0 0.004 1.604 1.662 6.152 -0.058 O5 C3 #3 C2 #2 H7 6 3 3 5 1 -179.998 0.000 0.000 0.188 0.436 TOTAL TORSION STRAIN ENERGY = 0.3790 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 16.828 0.759 2.201 -1.442 15.690 0.379 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O4 #4 O1 #1 3.506 -0.076 0.073 -0.149 22.753 3.493 0.076 O5 #5 O1 #1 2.747 0.694 1.462 -0.768 32.987 3.526 0.076 H6 #6 C2 #2 3.224 -0.032 0.044 -0.076 19.400 3.299 0.033 H6 #6 O4 #4 2.266 -0.013 0.049 -0.062 -30.647 2.443 0.019 H7 #7 O4 #4 2.615 0.228 0.542 -0.314 -3.196 3.280 0.036 H7 #7 O5 #5 3.355 -0.035 0.031 -0.067 -2.853 3.325 0.035 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: VINYL FORMATE 981051422 New Structure Name/Conformational Index: CE05A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C O3 #3 OC=O C4 #4 COO O5 #5 O=CO H6 #6 HC H7 #7 HC H8 #8 HC H9 #9 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 O3 #3 6 C4 #4 3 O5 #5 7 H6 #6 5 H7 #7 5 H8 #8 5 H9 #9 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 O3 #3 0.000 C4 #4 0.000 O5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.300 C2 #2 -0.073 O3 #3 -0.227 C4 #4 0.660 O5 #5 -0.570 H6 #6 0.150 H7 #7 0.150 H8 #8 0.150 H9 #9 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 15.67143 Bond Stretching 0.23274 Angle Bending 4.88035 Out-of-Plane Bending 0.00000 Stretch-Bend 0.04859 Bond Torsion Rotatable Bonds 1.76000 Ring Bonds 0.00000 Total Torsion 1.76000 Nonbonded vdW Repulsion 8.29947 vdW Attraction -3.69212 Net vdW 4.60735 Electrostatic 4.14240 RMS gradient = 4.92E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.334 1.333 0.001 0.001 9.505 C1 #1 H6 #6 2 5 0 1.085 1.083 0.002 0.001 5.170 C1 #1 H7 #7 2 5 0 1.085 1.083 0.002 0.001 5.170 C2 #2 O3 #3 2 6 0 1.394 1.373 0.021 0.173 5.520 C2 #2 H8 #8 2 5 0 1.083 1.083 0.000 0.000 5.170 O3 #3 C4 #4 6 3 0 1.367 1.355 0.012 0.056 5.801 C4 #4 O5 #5 3 7 0 1.222 1.222 0.000 0.000 12.950 C4 #4 H9 #9 3 5 0 1.102 1.101 0.001 0.000 4.650 TOTAL BOND STRAIN ENERGY = 0.2327 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 H6 2 2 5 0 120.750 121.004 -0.254 0.001 0.535 C2 C1 #1 H7 2 2 5 0 121.186 121.004 0.182 0.000 0.535 H6 C1 #1 H7 5 2 5 0 118.064 119.523 -1.459 0.017 0.365 C1 C2 #2 O3 2 2 6 0 121.374 121.267 0.107 0.000 1.117 C1 C2 #2 H8 2 2 5 0 123.071 121.004 2.067 0.049 0.535 O3 C2 #2 H8 6 2 5 0 115.555 108.757 6.798 0.568 0.589 C2 O3 #3 C4 2 6 3 0 115.767 98.438 17.329 3.883 0.671 O3 C4 #4 O5 6 3 7 0 128.234 124.425 3.809 0.358 1.155 O3 C4 #4 H9 6 3 5 0 107.968 108.253 -0.285 0.001 0.819 O5 C4 #4 H9 7 3 5 0 123.798 123.439 0.359 0.002 0.670 TOTAL ANGLE STRAIN ENERGY = 4.8804 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 H6 2 2 5 0 120.750 -0.254 0.001 0.000 0.207 H6 C1 #1 C2 5 2 2 0 120.750 -0.254 0.002 0.000 0.157 C2 C1 #1 H7 2 2 5 0 121.186 0.182 0.001 0.000 0.207 H7 C1 #1 C2 5 2 2 0 121.186 0.182 0.002 0.000 0.157 H6 C1 #1 H7 5 2 5 0 118.064 -1.459 0.002 -0.001 0.140 H7 C1 #1 H6 5 2 5 0 118.064 -1.459 0.002 -0.001 0.140 C1 C2 #2 O3 2 2 6 0 121.374 0.107 0.001 0.000 0.118 O3 C2 #2 C1 6 2 2 0 121.374 0.107 0.021 0.003 0.576 C1 C2 #2 H8 2 2 5 0 123.071 2.067 0.001 0.001 0.207 H8 C2 #2 C1 5 2 2 0 123.071 2.067 0.000 0.000 0.157 O3 C2 #2 H8 6 2 5 0 115.555 6.798 0.021 0.183 0.502 H8 C2 #2 O3 5 2 6 0 115.555 6.798 0.000 0.000 0.213 C2 O3 #3 C4 2 6 3 0 115.767 17.329 0.021 -0.212 -0.228 C4 O3 #3 C2 3 6 2 0 115.767 17.329 0.012 0.027 0.052 O3 C4 #4 O5 6 3 7 0 128.234 3.809 0.012 0.055 0.494 O5 C4 #4 O3 7 3 6 0 128.234 3.809 0.000 -0.002 0.578 O3 C4 #4 H9 6 3 5 0 107.968 -0.285 0.012 -0.006 0.734 H9 C4 #4 O3 5 3 6 0 107.968 -0.285 0.001 0.000 0.174 O5 C4 #4 H9 7 3 5 0 123.798 0.359 0.000 0.000 0.805 H9 C4 #4 O5 5 3 7 0 123.798 0.359 0.001 0.000 0.032 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0486 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 H6 H7 #7 2 2 5 5 0.000 0.000 0.006 C2 C1 H7 H6 #6 2 2 5 5 0.000 0.000 0.006 H6 C1 H7 C2 #2 5 2 5 2 0.000 0.000 0.006 C1 C2 O3 H8 #8 2 2 6 5 0.000 0.000 0.027 C1 C2 H8 O3 #3 2 2 5 6 0.000 0.000 0.027 O3 C2 H8 C1 #1 6 2 5 2 0.000 0.000 0.027 O3 C4 O5 H9 #9 6 3 7 5 0.000 0.000 0.119 O3 C4 H9 O5 #5 6 3 5 7 0.000 0.000 0.119 O5 C4 H9 O3 #3 7 3 5 6 0.000 0.000 0.119 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 O3 #3 C4 2 2 6 3 0 180.000 0.000 -1.712 2.596 -0.330 C2 O3 #3 C4 #4 O5 2 6 3 7 0 0.000 -0.319 -0.168 6.572 -0.151 C2 O3 #3 C4 #4 H9 2 6 3 5 0 180.000 0.000 0.159 6.586 0.216 O3 C2 #2 C1 #1 H6 6 2 2 5 0 180.000 0.000 0.000 12.000 0.000 O3 C2 #2 C1 #1 H7 6 2 2 5 0 0.000 0.000 0.000 12.000 0.000 C4 O3 #3 C2 #2 H8 3 6 2 5 0 0.000 2.079 1.719 2.628 0.360 H6 C1 #1 C2 #2 H8 5 2 2 5 0 0.000 0.000 0.000 12.000 0.000 H7 C1 #1 C2 #2 H8 5 2 2 5 0 180.000 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 1.7600 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 10.510 4.607 8.299 -3.692 4.142 1.760 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 3.580 0.031 0.352 -0.321 -13.585 4.095 0.067 O5 #5 C1 #1 4.079 -0.057 0.036 -0.093 13.752 3.916 0.061 O5 #5 C2 #2 2.745 2.120 3.327 -1.207 3.723 3.916 0.061 H6 #6 O3 #3 3.368 -0.035 0.030 -0.065 -2.478 3.325 0.035 H7 #7 O3 #3 2.635 0.246 0.565 -0.319 -3.154 3.325 0.035 H8 #8 C4 #4 2.469 1.324 1.987 -0.663 9.789 3.633 0.027 H8 #8 O5 #5 2.348 0.996 1.623 -0.627 -11.839 3.280 0.036 H8 #8 H6 #6 2.480 0.054 0.193 -0.139 2.215 2.970 0.022 H8 #8 H7 #7 3.091 -0.020 0.013 -0.033 1.784 2.970 0.022 H9 #9 C2 #2 3.264 0.025 0.156 -0.131 -0.331 3.793 0.025 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FORMALDEHYDE 981051422 New Structure Name/Conformational Index: CO01A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=OR O2 #2 O=CR H3 #3 HC H4 #4 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 O2 #2 7 H3 #3 5 H4 #4 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 O2 #2 0.000 H3 #3 0.000 H4 #4 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.450 O2 #2 -0.570 H3 #3 0.060 H4 #4 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.05417 Bond Stretching 0.00707 Angle Bending 0.06090 Out-of-Plane Bending 0.00000 Stretch-Bend -0.01381 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00000 vdW Attraction 0.00000 Net vdW 0.00000 Electrostatic 0.00000 RMS gradient = 5.02E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 O2 #2 3 7 0 1.225 1.222 0.003 0.007 12.950 C1 #1 H3 #3 3 5 0 1.102 1.101 0.001 0.000 4.650 C1 #1 H4 #4 3 5 0 1.102 1.101 0.001 0.000 4.650 TOTAL BOND STRAIN ENERGY = 0.0071 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O2 C1 #1 H3 7 3 5 0 122.233 123.439 -1.206 0.022 0.670 O2 C1 #1 H4 7 3 5 0 122.233 123.439 -1.206 0.022 0.670 H3 C1 #1 H4 5 3 5 0 115.534 116.699 -1.165 0.018 0.594 TOTAL ANGLE STRAIN ENERGY = 0.0609 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O2 C1 #1 H3 7 3 5 0 122.233 -1.206 0.003 -0.007 0.805 H3 C1 #1 O2 5 3 7 0 122.233 -1.206 0.001 0.000 0.032 O2 C1 #1 H4 7 3 5 0 122.233 -1.206 0.003 -0.007 0.805 H4 C1 #1 O2 5 3 7 0 122.233 -1.206 0.001 0.000 0.032 H3 C1 #1 H4 5 3 5 0 115.534 -1.165 0.001 0.000 0.126 H4 C1 #1 H3 5 3 5 0 115.534 -1.165 0.001 0.000 0.126 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0138 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- O2 C1 H3 H4 #4 7 3 5 5 0.000 0.000 0.103 O2 C1 H4 H3 #3 7 3 5 5 0.000 0.000 0.103 H3 C1 H4 O2 #2 5 3 5 7 0.000 0.000 0.103 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.000 0.000 0.000 0.000 0.000 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: BUT-3-ENEAL C-C-C-C ANTI 981051422 New Structure Name/Conformational Index: CO08A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 CR C3 #3 C=OR O4 #4 O=CR H5 #5 HC C4 #6 C=C H8 #7 HC H9 #8 HC H10 #9 HC H2 #10 HC H3 #11 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 1 C3 #3 3 O4 #4 7 H5 #5 5 C4 #6 2 H8 #7 5 H9 #8 5 H10 #9 5 H2 #10 5 H3 #11 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 O4 #4 0.000 H5 #5 0.000 C4 #6 0.000 H8 #7 0.000 H9 #8 0.000 H10 #9 0.000 H2 #10 0.000 H3 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.288 C2 #2 0.199 C3 #3 0.449 O4 #4 -0.570 H5 #5 0.150 C4 #6 -0.300 H8 #7 0.000 H9 #8 0.000 H10 #9 0.060 H2 #10 0.150 H3 #11 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 22.31754 Bond Stretching 0.36225 Angle Bending 1.50298 Out-of-Plane Bending 0.04240 Stretch-Bend -0.03888 Bond Torsion Rotatable Bonds -3.80444 Ring Bonds 0.00000 Total Torsion -3.80444 Nonbonded vdW Repulsion 6.98488 vdW Attraction -4.05122 Net vdW 2.93366 Electrostatic 21.31958 RMS gradient = 2.04E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 1 0 1.499 1.482 0.017 0.091 4.539 C1 #1 H5 #5 2 5 0 1.089 1.083 0.006 0.015 5.170 C1 #1 C4 #6 2 2 0 1.339 1.333 0.006 0.028 9.505 C2 #2 C3 #3 1 3 0 1.518 1.492 0.026 0.190 4.190 C2 #2 H8 #7 1 5 0 1.096 1.093 0.003 0.002 4.766 C2 #2 H9 #8 1 5 0 1.095 1.093 0.002 0.001 4.766 C3 #3 O4 #4 3 7 0 1.227 1.222 0.005 0.026 12.950 C3 #3 H10 #9 3 5 0 1.104 1.101 0.003 0.003 4.650 C4 #6 H2 #10 2 5 0 1.086 1.083 0.003 0.004 5.170 C4 #6 H3 #11 2 5 0 1.085 1.083 0.002 0.002 5.170 TOTAL BOND STRAIN ENERGY = 0.3622 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 H5 1 2 5 0 116.660 120.108 -3.448 0.119 0.446 C2 C1 #1 C4 1 2 2 0 124.422 122.141 2.281 0.075 0.672 H5 C1 #1 C4 5 2 2 0 118.914 121.004 -2.090 0.052 0.535 C1 C2 #2 C3 2 1 3 0 112.499 104.829 7.670 0.814 0.667 C1 C2 #2 H8 2 1 5 0 111.045 110.292 0.753 0.008 0.632 C1 C2 #2 H9 2 1 5 0 109.996 110.292 -0.296 0.001 0.632 C3 C2 #2 H8 3 1 5 0 107.304 108.385 -1.081 0.017 0.650 C3 C2 #2 H9 3 1 5 0 107.742 108.385 -0.643 0.006 0.650 H8 C2 #2 H9 5 1 5 0 108.084 108.836 -0.752 0.006 0.516 C2 C3 #3 O4 1 3 7 0 125.524 124.410 1.114 0.025 0.938 C2 C3 #3 H10 1 3 5 0 114.447 117.280 -2.833 0.145 0.808 O4 C3 #3 H10 7 3 5 0 119.976 123.439 -3.463 0.180 0.670 C1 C4 #6 H2 2 2 5 0 120.518 121.004 -0.486 0.003 0.535 C1 C4 #6 H3 2 2 5 0 122.094 121.004 1.090 0.014 0.535 H2 C4 #6 H3 5 2 5 0 117.388 119.523 -2.135 0.037 0.365 TOTAL ANGLE STRAIN ENERGY = 1.5030 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 H5 1 2 5 0 116.660 -3.448 0.017 -0.032 0.215 H5 C1 #1 C2 5 2 1 0 116.660 -3.448 0.006 -0.007 0.128 C2 C1 #1 C4 1 2 2 0 124.422 2.281 0.017 0.020 0.203 C4 C1 #1 C2 2 2 1 0 124.422 2.281 0.006 0.008 0.207 H5 C1 #1 C4 5 2 2 0 118.914 -2.090 0.006 -0.005 0.157 C4 C1 #1 H5 2 2 5 0 118.914 -2.090 0.006 -0.007 0.207 C1 C2 #2 C3 2 1 3 0 112.499 7.670 0.017 0.067 0.206 C3 C2 #2 C1 3 1 2 0 112.499 7.670 0.026 0.011 0.022 C1 C2 #2 H8 2 1 5 0 111.045 0.753 0.017 0.007 0.234 H8 C2 #2 C1 5 1 2 0 111.045 0.753 0.003 0.000 0.088 C1 C2 #2 H9 2 1 5 0 109.996 -0.296 0.017 -0.003 0.234 H9 C2 #2 C1 5 1 2 0 109.996 -0.296 0.002 0.000 0.088 C3 C2 #2 H8 3 1 5 0 107.304 -1.081 0.026 -0.011 0.157 H8 C2 #2 C3 5 1 3 0 107.304 -1.081 0.003 -0.001 0.115 C3 C2 #2 H9 3 1 5 0 107.742 -0.643 0.026 -0.007 0.157 H9 C2 #2 C3 5 1 3 0 107.742 -0.643 0.002 0.000 0.115 H8 C2 #2 H9 5 1 5 0 108.084 -0.752 0.003 -0.001 0.115 H9 C2 #2 H8 5 1 5 0 108.084 -0.752 0.002 0.000 0.115 C2 C3 #3 O4 1 3 7 0 125.524 1.114 0.026 0.011 0.154 O4 C3 #3 C2 7 3 1 0 125.524 1.114 0.005 0.013 0.856 C2 C3 #3 H10 1 3 5 0 114.447 -2.833 0.026 -0.059 0.321 H10 C3 #3 C2 5 3 1 0 114.447 -2.833 0.003 -0.004 0.183 O4 C3 #3 H10 7 3 5 0 119.976 -3.463 0.005 -0.037 0.805 H10 C3 #3 O4 5 3 7 0 119.976 -3.463 0.003 -0.001 0.032 C1 C4 #6 H2 2 2 5 0 120.518 -0.486 0.006 -0.002 0.207 H2 C4 #6 C1 5 2 2 0 120.518 -0.486 0.003 -0.001 0.157 C1 C4 #6 H3 2 2 5 0 122.094 1.090 0.006 0.004 0.207 H3 C4 #6 C1 5 2 2 0 122.094 1.090 0.002 0.001 0.157 H2 C4 #6 H3 5 2 5 0 117.388 -2.135 0.003 -0.002 0.140 H3 C4 #6 H2 5 2 5 0 117.388 -2.135 0.002 -0.002 0.140 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0389 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 H5 C4 #6 1 2 5 2 -0.633 0.000 0.013 C2 C1 C4 H5 #5 1 2 2 5 0.686 0.000 0.013 H5 C1 C4 C2 #2 5 2 2 1 -0.646 0.000 0.013 C2 C3 O4 H10 #9 1 3 7 5 -2.420 0.016 0.122 C2 C3 H10 O4 #4 1 3 5 7 2.163 0.013 0.122 O4 C3 H10 C2 #2 7 3 5 1 -2.273 0.014 0.122 C1 C4 H2 H3 #11 2 2 5 5 -0.286 0.000 0.006 C1 C4 H3 H2 #10 2 2 5 5 0.291 0.000 0.006 H2 C4 H3 C1 #1 5 2 5 2 -0.277 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0424 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 O4 2 1 3 7 0 13.640 -0.247 -0.758 0.112 0.563 C1 C2 #2 C3 #3 H10 2 1 3 5 0 -169.018 0.034 0.663 -0.167 0.426 C2 C1 #1 C4 #6 H2 1 2 2 5 0 -179.367 0.001 0.000 12.000 0.000 C2 C1 #1 C4 #6 H3 1 2 2 5 0 0.295 0.000 0.000 12.000 0.000 C3 C2 #2 C1 #1 H5 3 1 2 5 0 -55.898 0.065 0.082 0.000 0.123 C3 C2 #2 C1 #1 C4 3 1 2 2 0 123.334 -0.890 -0.577 -0.482 -0.427 O4 C3 #3 C2 #2 H8 7 3 1 5 0 136.062 -0.329 0.659 -1.407 0.308 O4 C3 #3 C2 #2 H9 7 3 1 5 0 -107.768 -0.770 0.659 -1.407 0.308 H5 C1 #1 C2 #2 H8 5 2 1 5 0 -176.185 0.000 -0.523 -0.228 0.208 H5 C1 #1 C2 #2 H9 5 2 1 5 0 64.215 -0.558 -0.523 -0.228 0.208 H5 C1 #1 C4 #6 H2 5 2 2 5 0 -0.151 0.000 0.000 12.000 0.000 H5 C1 #1 C4 #6 H3 5 2 2 5 0 179.512 0.001 0.000 12.000 0.000 C4 C1 #1 C2 #2 H8 2 2 1 5 0 3.048 -0.032 0.501 -0.410 -0.535 C4 C1 #1 C2 #2 H9 2 2 1 5 0 -116.553 -0.720 0.501 -0.410 -0.535 H8 C2 #2 C3 #3 H10 5 1 3 5 0 -46.596 -0.310 -0.822 0.501 1.008 H9 C2 #2 C3 #3 H10 5 1 3 5 0 69.574 -0.052 -0.822 0.501 1.008 TOTAL TORSION STRAIN ENERGY = -3.8044 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 20.449 2.934 6.985 -4.051 21.320 -3.804 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O4 #4 C1 #1 2.845 1.413 2.374 -0.962 14.134 3.916 0.061 H5 #5 C3 #3 2.825 0.258 0.538 -0.280 5.834 3.633 0.027 H5 #5 O4 #4 2.769 0.069 0.287 -0.218 -10.072 3.280 0.036 C4 #6 C3 #3 3.597 0.022 0.333 -0.312 -9.199 4.095 0.067 C4 #6 O4 #4 3.934 -0.061 0.057 -0.118 14.252 3.916 0.061 H8 #7 O4 #4 3.183 -0.035 0.053 -0.088 0.000 3.280 0.036 H8 #7 H5 #5 3.106 -0.020 0.012 -0.032 0.000 2.970 0.022 H8 #7 C4 #6 2.651 0.882 1.378 -0.496 0.000 3.793 0.025 H9 #8 O4 #4 3.049 -0.026 0.091 -0.116 0.000 3.280 0.036 H9 #8 H5 #5 2.591 0.011 0.116 -0.105 0.000 2.970 0.022 H9 #8 C4 #6 3.196 0.049 0.199 -0.150 0.000 3.793 0.025 H10 #9 C1 #1 3.486 -0.014 0.071 -0.085 -1.218 3.793 0.025 H10 #9 H8 #7 2.440 0.078 0.233 -0.155 0.000 2.970 0.022 H10 #9 H9 #8 2.587 0.013 0.118 -0.106 0.000 2.970 0.022 H2 #10 C2 #2 3.495 -0.027 0.041 -0.068 2.099 3.599 0.028 H2 #10 H5 #5 2.418 0.093 0.257 -0.164 2.271 2.970 0.022 H3 #11 C2 #2 2.782 0.288 0.587 -0.298 2.628 3.599 0.028 H3 #11 C3 #3 3.925 -0.023 0.010 -0.033 5.626 3.633 0.027 H3 #11 H5 #5 3.078 -0.021 0.014 -0.034 1.791 2.970 0.022 H3 #11 H8 #7 2.466 0.062 0.206 -0.144 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CHLOROCYCLOBUTANE 981051422 New Structure Name/Conformational Index: HL08A RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 4-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL Cl1 #1 CL C3 #2 CR4R C2 #3 CR4R C4 #4 CR4R C5 #5 CR4R H6 #6 HC H7 #7 HC H8 #8 HC H9 #9 HC H10 #10 HC H11 #11 HC H12 #12 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE Cl1 #1 12 C3 #2 20 C2 #3 20 C4 #4 20 C5 #5 20 H6 #6 5 H7 #7 5 H8 #8 5 H9 #9 5 H10 #10 5 H11 #11 5 H12 #12 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE Cl1 #1 0.000 C3 #2 0.000 C2 #3 0.000 C4 #4 0.000 C5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 H10 #10 0.000 H11 #11 0.000 H12 #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE Cl1 #1 -0.290 C3 #2 0.290 C2 #3 0.000 C4 #4 0.000 C5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 H10 #10 0.000 H11 #11 0.000 H12 #12 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 9.72664 Bond Stretching 0.62517 Angle Bending 1.92919 Out-of-Plane Bending 0.00000 Stretch-Bend -0.65644 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 4.92137 Total Torsion 4.92137 Nonbonded vdW Repulsion 7.92129 vdW Attraction -5.01393 Net vdW 2.90736 Electrostatic 0.00000 RMS gradient = 1.65E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- Cl1 #1 C3 #2 12 20 0 1.783 1.751 0.032 0.193 2.859 C3 #2 C2 #3 20 20 0 1.548 1.526 0.022 0.125 3.663 C3 #2 C4 #4 20 20 0 1.548 1.526 0.022 0.125 3.663 C3 #2 H8 #8 20 5 0 1.098 1.093 0.005 0.009 4.852 C2 #3 C5 #5 20 20 0 1.544 1.526 0.018 0.081 3.663 C2 #3 H6 #6 20 5 0 1.097 1.093 0.004 0.004 4.852 C2 #3 H7 #7 20 5 0 1.093 1.093 0.000 0.000 4.852 C4 #4 C5 #5 20 20 0 1.544 1.526 0.018 0.081 3.663 C4 #4 H9 #9 20 5 0 1.093 1.093 0.000 0.000 4.852 C4 #4 H10 #10 20 5 0 1.097 1.093 0.004 0.004 4.852 C5 #5 H11 #11 20 5 0 1.096 1.093 0.003 0.003 4.852 C5 #5 H12 #12 20 5 0 1.093 1.093 0.000 0.000 4.852 TOTAL BOND STRAIN ENERGY = 0.6252 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- Cl1 C3 #2 C2 12 20 20 0 118.798 118.108 0.690 0.009 0.866 Cl1 C3 #2 C4 12 20 20 0 118.796 118.108 0.688 0.009 0.866 Cl1 C3 #2 H8 12 20 5 0 107.205 114.117 -6.912 0.372 0.339 C2 C3 #2 C4 20 20 20 4 86.695 90.294 -3.599 0.334 1.149 C2 C3 #2 H8 20 20 5 0 112.205 113.940 -1.735 0.038 0.564 C4 C3 #2 H8 20 20 5 0 112.203 113.940 -1.737 0.038 0.564 C3 C2 #3 C5 20 20 20 4 86.998 90.294 -3.296 0.280 1.149 C3 C2 #3 H6 20 20 5 0 114.495 113.940 0.555 0.004 0.564 C3 C2 #3 H7 20 20 5 0 115.864 113.940 1.924 0.045 0.564 C5 C2 #3 H6 20 20 5 0 113.335 113.940 -0.605 0.005 0.564 C5 C2 #3 H7 20 20 5 0 115.886 113.940 1.946 0.046 0.564 H6 C2 #3 H7 5 20 5 0 109.035 109.107 -0.072 0.000 0.439 C3 C4 #4 C5 20 20 20 4 86.997 90.294 -3.297 0.280 1.149 C3 C4 #4 H9 20 20 5 0 115.865 113.940 1.925 0.045 0.564 C3 C4 #4 H10 20 20 5 0 114.494 113.940 0.554 0.004 0.564 C5 C4 #4 H9 20 20 5 0 115.891 113.940 1.951 0.046 0.564 C5 C4 #4 H10 20 20 5 0 113.332 113.940 -0.608 0.005 0.564 H9 C4 #4 H10 5 20 5 0 109.033 109.107 -0.074 0.000 0.439 C2 C5 #5 C4 20 20 20 4 87.009 90.294 -3.285 0.278 1.149 C2 C5 #5 H11 20 20 5 0 113.841 113.940 -0.099 0.000 0.564 C2 C5 #5 H12 20 20 5 0 115.873 113.940 1.933 0.046 0.564 C4 C5 #5 H11 20 20 5 0 113.844 113.940 -0.096 0.000 0.564 C4 C5 #5 H12 20 20 5 0 115.873 113.940 1.933 0.046 0.564 H11 C5 #5 H12 5 20 5 0 109.143 109.107 0.036 0.000 0.439 TOTAL ANGLE STRAIN ENERGY = 1.9292 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- Cl1 C3 #2 C2 12 20 20 0 118.798 0.690 0.032 0.017 0.310 Cl1 C3 #2 C4 12 20 20 0 118.796 0.688 0.032 0.017 0.310 Cl1 C3 #2 H8 12 20 5 0 107.205 -6.912 0.032 -0.328 0.597 H8 C3 #2 Cl1 5 20 12 0 107.205 -6.912 0.005 -0.001 0.014 C2 C3 #2 C4 20 20 20 4 86.695 -3.599 0.022 -0.057 0.283 C4 C3 #2 C2 20 20 20 4 86.695 -3.599 0.022 -0.057 0.283 C2 C3 #2 H8 20 20 5 0 112.205 -1.735 0.022 -0.008 0.079 H8 C3 #2 C2 5 20 20 0 112.205 -1.735 0.005 -0.002 0.101 C4 C3 #2 H8 20 20 5 0 112.203 -1.737 0.022 -0.008 0.079 H8 C3 #2 C4 5 20 20 0 112.203 -1.737 0.005 -0.002 0.101 C3 C2 #3 C5 20 20 20 4 86.998 -3.296 0.022 -0.052 0.283 C5 C2 #3 C3 20 20 20 4 86.998 -3.296 0.018 -0.042 0.283 C3 C2 #3 H6 20 20 5 0 114.495 0.555 0.022 0.002 0.079 H6 C2 #3 C3 5 20 20 0 114.495 0.555 0.004 0.000 0.101 C3 C2 #3 H7 20 20 5 0 115.864 1.924 0.022 0.008 0.079 H7 C2 #3 C3 5 20 20 0 115.864 1.924 0.000 0.000 0.101 C5 C2 #3 H6 20 20 5 0 113.335 -0.605 0.018 -0.002 0.079 H6 C2 #3 C5 5 20 20 0 113.335 -0.605 0.004 -0.001 0.101 C5 C2 #3 H7 20 20 5 0 115.886 1.946 0.018 0.007 0.079 H7 C2 #3 C5 5 20 20 0 115.886 1.946 0.000 0.000 0.101 H6 C2 #3 H7 5 20 5 0 109.035 -0.072 0.004 0.000 0.182 H7 C2 #3 H6 5 20 5 0 109.035 -0.072 0.000 0.000 0.182 C3 C4 #4 C5 20 20 20 4 86.997 -3.297 0.022 -0.052 0.283 C5 C4 #4 C3 20 20 20 4 86.997 -3.297 0.018 -0.042 0.283 C3 C4 #4 H9 20 20 5 0 115.865 1.925 0.022 0.009 0.079 H9 C4 #4 C3 5 20 20 0 115.865 1.925 0.000 0.000 0.101 C3 C4 #4 H10 20 20 5 0 114.494 0.554 0.022 0.002 0.079 H10 C4 #4 C3 5 20 20 0 114.494 0.554 0.004 0.000 0.101 C5 C4 #4 H9 20 20 5 0 115.891 1.951 0.018 0.007 0.079 H9 C4 #4 C5 5 20 20 0 115.891 1.951 0.000 0.000 0.101 C5 C4 #4 H10 20 20 5 0 113.332 -0.608 0.018 -0.002 0.079 H10 C4 #4 C5 5 20 20 0 113.332 -0.608 0.004 -0.001 0.101 H9 C4 #4 H10 5 20 5 0 109.033 -0.074 0.000 0.000 0.182 H10 C4 #4 H9 5 20 5 0 109.033 -0.074 0.004 0.000 0.182 C2 C5 #5 C4 20 20 20 4 87.009 -3.285 0.018 -0.042 0.283 C4 C5 #5 C2 20 20 20 4 87.009 -3.285 0.018 -0.042 0.283 C2 C5 #5 H11 20 20 5 0 113.841 -0.099 0.018 0.000 0.079 H11 C5 #5 C2 5 20 20 0 113.841 -0.099 0.003 0.000 0.101 C2 C5 #5 H12 20 20 5 0 115.873 1.933 0.018 0.007 0.079 H12 C5 #5 C2 5 20 20 0 115.873 1.933 0.000 0.000 0.101 C4 C5 #5 H11 20 20 5 0 113.844 -0.096 0.018 0.000 0.079 H11 C5 #5 C4 5 20 20 0 113.844 -0.096 0.003 0.000 0.101 C4 C5 #5 H12 20 20 5 0 115.873 1.933 0.018 0.007 0.079 H12 C5 #5 C4 5 20 20 0 115.873 1.933 0.000 0.000 0.101 H11 C5 #5 H12 5 20 5 0 109.143 0.036 0.003 0.000 0.182 H12 C5 #5 H11 5 20 5 0 109.143 0.036 0.000 0.000 0.182 TOTAL STRETCH-BEND STRAIN ENERGY = -0.6564 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ Cl1 C3 #2 C2 #3 C5 12 20 20 20 0 -147.300 0.169 0.077 0.202 0.183 Cl1 C3 #2 C2 #3 H6 12 20 20 5 0 -32.971 0.040 -0.072 -0.269 0.439 Cl1 C3 #2 C2 #3 H7 12 20 20 5 0 95.285 -0.020 -0.072 -0.269 0.439 Cl1 C3 #2 C4 #4 C5 12 20 20 20 0 147.302 0.169 0.077 0.202 0.183 Cl1 C3 #2 C4 #4 H9 12 20 20 5 0 -95.278 -0.020 -0.072 -0.269 0.439 Cl1 C3 #2 C4 #4 H10 12 20 20 5 0 32.976 0.040 -0.072 -0.269 0.439 C3 C2 #3 C5 #5 C4 20 20 20 20 4 26.118 0.000 0.000 0.000 0.000 C3 C2 #3 C5 #5 H11 20 20 20 5 0 -88.684 0.114 -0.057 0.000 0.307 C3 C2 #3 C5 #5 H12 20 20 20 5 0 143.526 0.199 -0.057 0.000 0.307 C3 C4 #4 C5 #5 C2 20 20 20 20 4 -26.117 0.000 0.000 0.000 0.000 C3 C4 #4 C5 #5 H11 20 20 20 5 0 88.682 0.114 -0.057 0.000 0.307 C3 C4 #4 C5 #5 H12 20 20 20 5 0 -143.525 0.199 -0.057 0.000 0.307 C2 C3 #2 C4 #4 C5 20 20 20 20 4 26.045 0.000 0.000 0.000 0.000 C2 C3 #2 C4 #4 H9 20 20 20 5 0 143.465 0.199 -0.057 0.000 0.307 C2 C3 #2 C4 #4 H10 20 20 20 5 0 -88.281 0.110 -0.057 0.000 0.307 C2 C5 #5 C4 #4 H9 20 20 20 5 0 -143.513 0.199 -0.057 0.000 0.307 C2 C5 #5 C4 #4 H10 20 20 20 5 0 89.320 0.119 -0.057 0.000 0.307 C4 C3 #2 C2 #3 C5 20 20 20 20 4 -26.045 0.000 0.000 0.000 0.000 C4 C3 #2 C2 #3 H6 20 20 20 5 0 88.284 0.110 -0.057 0.000 0.307 C4 C3 #2 C2 #3 H7 20 20 20 5 0 -143.460 0.199 -0.057 0.000 0.307 C4 C5 #5 C2 #3 H6 20 20 20 5 0 -89.321 0.119 -0.057 0.000 0.307 C4 C5 #5 C2 #3 H7 20 20 20 5 0 143.511 0.199 -0.057 0.000 0.307 C5 C2 #3 C3 #2 H8 20 20 20 5 0 86.616 0.096 -0.057 0.000 0.307 C5 C4 #4 C3 #2 H8 20 20 20 5 0 -86.617 0.096 -0.057 0.000 0.307 H6 C2 #3 C3 #2 H8 5 20 20 5 0 -159.055 0.115 0.000 0.000 0.424 H6 C2 #3 C5 #5 H11 5 20 20 5 0 155.878 0.148 0.000 0.000 0.424 H6 C2 #3 C5 #5 H12 5 20 20 5 0 28.087 0.233 0.000 0.000 0.424 H7 C2 #3 C3 #2 H8 5 20 20 5 0 -30.799 0.203 0.000 0.000 0.424 H7 C2 #3 C5 #5 H11 5 20 20 5 0 28.710 0.226 0.000 0.000 0.424 H7 C2 #3 C5 #5 H12 5 20 20 5 0 -99.081 0.309 0.000 0.000 0.424 H8 C3 #2 C4 #4 H9 5 20 20 5 0 30.802 0.203 0.000 0.000 0.424 H8 C3 #2 C4 #4 H10 5 20 20 5 0 159.057 0.115 0.000 0.000 0.424 H9 C4 #4 C5 #5 H11 5 20 20 5 0 -28.714 0.226 0.000 0.000 0.424 H9 C4 #4 C5 #5 H12 5 20 20 5 0 99.079 0.309 0.000 0.000 0.424 H10 C4 #4 C5 #5 H11 5 20 20 5 0 -155.881 0.148 0.000 0.000 0.424 H10 C4 #4 C5 #5 H12 5 20 20 5 0 -28.088 0.233 0.000 0.000 0.424 TOTAL TORSION STRAIN ENERGY = 4.9214 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 2.907 2.907 7.921 -5.014 0.000 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 Cl1 #1 3.779 -0.111 0.293 -0.405 0.000 4.017 0.136 H6 #6 Cl1 #1 3.002 0.259 0.677 -0.418 0.000 3.713 0.053 H6 #6 C4 #4 2.637 0.587 1.007 -0.420 0.000 3.599 0.028 H7 #7 Cl1 #1 3.465 -0.040 0.125 -0.165 0.000 3.713 0.053 H7 #7 C4 #4 3.090 0.031 0.183 -0.152 0.000 3.599 0.028 H8 #8 C5 #5 2.602 0.691 1.148 -0.458 0.000 3.599 0.028 H8 #8 H6 #6 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022 H8 #8 H7 #7 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H9 #9 Cl1 #1 3.465 -0.040 0.125 -0.165 0.000 3.713 0.053 H9 #9 C2 #3 3.090 0.031 0.183 -0.152 0.000 3.599 0.028 H9 #9 H8 #8 2.497 0.046 0.179 -0.133 0.000 2.970 0.022 H10 #10 Cl1 #1 3.002 0.259 0.677 -0.418 0.000 3.713 0.053 H10 #10 C2 #3 2.637 0.587 1.007 -0.420 0.000 3.599 0.028 H10 #10 H6 #6 2.706 -0.010 0.069 -0.079 0.000 2.970 0.022 H10 #10 H8 #8 3.126 -0.020 0.011 -0.031 0.000 2.970 0.022 H11 #11 C3 #2 2.637 0.586 1.005 -0.419 0.000 3.599 0.028 H11 #11 H6 #6 3.118 -0.020 0.011 -0.031 0.000 2.970 0.022 H11 #11 H7 #7 2.513 0.039 0.167 -0.128 0.000 2.970 0.022 H11 #11 H8 #8 2.659 -0.003 0.086 -0.089 0.000 2.970 0.022 H11 #11 H9 #9 2.513 0.038 0.166 -0.128 0.000 2.970 0.022 H11 #11 H10 #10 3.118 -0.020 0.011 -0.031 0.000 2.970 0.022 H12 #12 C3 #2 3.092 0.030 0.181 -0.151 0.000 3.599 0.028 H12 #12 H6 #6 2.502 0.043 0.175 -0.132 0.000 2.970 0.022 H12 #12 H7 #7 2.912 -0.021 0.028 -0.049 0.000 2.970 0.022 H12 #12 H9 #9 2.912 -0.021 0.028 -0.049 0.000 2.970 0.022 H12 #12 H10 #10 2.502 0.043 0.175 -0.132 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-METHYLFORMALDEHYDEIMINE 981051422 New Structure Name/Conformational Index: IM02A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=N N2 #2 N=C C3 #3 CR H4 #4 HC H5 #5 HC H6 #6 HC H7 #7 HC H8 #8 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 N2 #2 9 C3 #3 1 H4 #4 5 H5 #5 5 H6 #6 5 H7 #7 5 H8 #8 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N2 #2 0.000 C3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.330 N2 #2 -0.696 C3 #3 0.246 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.060 H8 #8 0.060 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 7.42930 Bond Stretching 0.04304 Angle Bending 1.93912 Out-of-Plane Bending 0.00000 Stretch-Bend -0.13227 Bond Torsion Rotatable Bonds 0.33541 Ring Bonds 0.00000 Total Torsion 0.33541 Nonbonded vdW Repulsion 4.77449 vdW Attraction -2.02576 Net vdW 2.74873 Electrostatic 2.49527 RMS gradient = 2.52E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N2 #2 3 9 0 1.283 1.290 -0.007 0.037 10.077 C1 #1 H7 #7 3 5 0 1.103 1.101 0.002 0.002 4.650 C1 #1 H8 #8 3 5 0 1.102 1.101 0.001 0.000 4.650 N2 #2 C3 #3 9 1 0 1.459 1.458 0.001 0.001 4.763 C3 #3 H4 #4 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #3 H5 #5 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #3 H6 #6 1 5 0 1.096 1.093 0.003 0.002 4.766 TOTAL BOND STRAIN ENERGY = 0.0430 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 C1 #1 H7 9 3 5 0 124.161 119.491 4.670 0.288 0.623 N2 C1 #1 H8 9 3 5 0 119.599 119.491 0.108 0.000 0.623 H7 C1 #1 H8 5 3 5 0 116.240 116.699 -0.459 0.003 0.594 C1 N2 #2 C3 3 9 1 0 115.058 106.409 8.649 1.353 0.878 N2 C3 #3 H4 9 1 5 0 109.402 109.894 -0.492 0.004 0.733 N2 C3 #3 H5 9 1 5 0 109.399 109.894 -0.495 0.004 0.733 N2 C3 #3 H6 9 1 5 0 113.984 109.894 4.090 0.261 0.733 H4 C3 #3 H5 5 1 5 0 108.046 108.836 -0.790 0.007 0.516 H4 C3 #3 H6 5 1 5 0 107.923 108.836 -0.913 0.009 0.516 H5 C3 #3 H6 5 1 5 0 107.916 108.836 -0.920 0.010 0.516 TOTAL ANGLE STRAIN ENERGY = 1.9391 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 C1 #1 H7 9 3 5 0 124.161 4.670 -0.007 -0.056 0.669 H7 C1 #1 N2 5 3 9 0 124.161 4.670 0.002 0.001 0.037 N2 C1 #1 H8 9 3 5 0 119.599 0.108 -0.007 -0.001 0.669 H8 C1 #1 N2 5 3 9 0 119.599 0.108 0.001 0.000 0.037 H7 C1 #1 H8 5 3 5 0 116.240 -0.459 0.002 0.000 0.126 H8 C1 #1 H7 5 3 5 0 116.240 -0.459 0.001 0.000 0.126 C1 N2 #2 C3 3 9 1 0 115.058 8.649 -0.007 -0.089 0.580 C3 N2 #2 C1 1 9 3 0 115.058 8.649 0.001 0.010 0.326 N2 C3 #3 H4 9 1 5 0 109.402 -0.492 0.001 -0.001 0.418 H4 C3 #3 N2 5 1 9 0 109.402 -0.492 0.001 0.000 0.040 N2 C3 #3 H5 9 1 5 0 109.399 -0.495 0.001 -0.001 0.418 H5 C3 #3 N2 5 1 9 0 109.399 -0.495 0.001 0.000 0.040 N2 C3 #3 H6 9 1 5 0 113.984 4.090 0.001 0.006 0.418 H6 C3 #3 N2 5 1 9 0 113.984 4.090 0.003 0.001 0.040 H4 C3 #3 H5 5 1 5 0 108.046 -0.790 0.001 0.000 0.115 H5 C3 #3 H4 5 1 5 0 108.046 -0.790 0.001 0.000 0.115 H4 C3 #3 H6 5 1 5 0 107.923 -0.913 0.001 0.000 0.115 H6 C3 #3 H4 5 1 5 0 107.923 -0.913 0.003 -0.001 0.115 H5 C3 #3 H6 5 1 5 0 107.916 -0.920 0.001 0.000 0.115 H6 C3 #3 H5 5 1 5 0 107.916 -0.920 0.003 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1323 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C1 H7 H8 #8 9 3 5 5 0.000 0.000 0.074 N2 C1 H8 H7 #7 9 3 5 5 0.000 0.000 0.074 H7 C1 H8 N2 #2 5 3 5 9 0.000 0.000 0.074 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N2 #2 C3 #3 H4 3 9 1 5 0 -120.909 -0.549 0.204 -0.335 -0.352 C1 N2 #2 C3 #3 H5 3 9 1 5 0 120.912 -0.549 0.204 -0.335 -0.352 C1 N2 #2 C3 #3 H6 3 9 1 5 0 0.008 -0.148 0.204 -0.335 -0.352 C3 N2 #2 C1 #1 H7 1 9 3 5 0 -0.008 1.581 0.687 16.152 0.894 C3 N2 #2 C1 #1 H8 1 9 3 5 0 179.997 0.000 0.687 16.152 0.894 TOTAL TORSION STRAIN ENERGY = 0.3354 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 5.579 2.749 4.774 -2.026 2.495 0.335 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H4 #4 C1 #1 3.041 0.065 0.240 -0.174 0.000 3.633 0.027 H5 #5 C1 #1 3.041 0.065 0.240 -0.174 0.000 3.633 0.027 H6 #6 C1 #1 2.453 1.410 2.099 -0.690 0.000 3.633 0.027 H7 #7 C3 #3 2.554 0.855 1.371 -0.515 1.412 3.599 0.028 H7 #7 H6 #6 2.186 0.427 0.741 -0.314 0.000 2.970 0.022 H8 #8 C3 #3 3.343 -0.020 0.071 -0.091 1.083 3.599 0.028 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: N-METHYLFORMALDEHYDEIMINE CATION 981051422 New Structure Name/Conformational Index: NC10A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=N N2 #2 N+=C C3 #3 CR H4 #4 HC H5 #5 HC H6 #6 HNC+ H7 #7 HC H8 #8 HC H9 #9 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 3 N2 #2 54 C3 #3 1 H4 #4 5 H5 #5 5 H6 #6 36 H7 #7 5 H8 #8 5 H9 #9 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N2 #2 1.000 C3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.280 N2 #2 -0.146 C3 #3 0.346 H4 #4 0.060 H5 #5 0.060 H6 #6 0.400 H7 #7 0.000 H8 #8 0.000 H9 #9 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 9.82297 Bond Stretching 0.05197 Angle Bending 1.48380 Out-of-Plane Bending 0.00000 Stretch-Bend 0.00729 Bond Torsion Rotatable Bonds -0.94488 Ring Bonds 0.00000 Total Torsion -0.94488 Nonbonded vdW Repulsion 3.17583 vdW Attraction -1.83169 Net vdW 1.34414 Electrostatic 7.88065 RMS gradient = 1.59E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N2 #2 3 54 0 1.283 1.280 0.003 0.007 10.333 C1 #1 H4 #4 3 5 0 1.100 1.101 -0.001 0.000 4.650 C1 #1 H5 #5 3 5 0 1.100 1.101 -0.001 0.000 4.650 N2 #2 C3 #3 54 1 0 1.472 1.461 0.011 0.037 4.267 N2 #2 H6 #6 54 36 0 1.026 1.022 0.004 0.007 6.529 C3 #3 H7 #7 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 H8 #8 1 5 0 1.092 1.093 -0.001 0.000 4.766 C3 #3 H9 #9 1 5 0 1.092 1.093 -0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.0520 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 C1 #1 H4 54 3 5 0 120.271 115.471 4.800 0.398 0.816 N2 C1 #1 H5 54 3 5 0 119.159 115.471 3.688 0.237 0.816 H4 C1 #1 H5 5 3 5 0 120.570 116.699 3.871 0.190 0.594 C1 N2 #2 C3 3 54 1 0 125.902 124.083 1.819 0.051 0.707 C1 N2 #2 H6 3 54 36 0 117.806 119.698 -1.892 0.054 0.685 C3 N2 #2 H6 1 54 36 0 116.292 122.881 -6.589 0.293 0.294 N2 C3 #3 H7 54 1 5 0 109.754 106.973 2.781 0.145 0.874 N2 C3 #3 H8 54 1 5 0 107.818 106.973 0.845 0.014 0.874 N2 C3 #3 H9 54 1 5 0 107.818 106.973 0.845 0.014 0.874 H7 C3 #3 H8 5 1 5 0 110.467 108.836 1.631 0.030 0.516 H7 C3 #3 H9 5 1 5 0 110.467 108.836 1.631 0.030 0.516 H8 C3 #3 H9 5 1 5 0 110.440 108.836 1.604 0.029 0.516 TOTAL ANGLE STRAIN ENERGY = 1.4838 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 C1 #1 H4 54 3 5 0 120.271 4.800 0.003 0.008 0.210 H4 C1 #1 N2 5 3 54 0 120.271 4.800 -0.001 -0.001 0.098 N2 C1 #1 H5 54 3 5 0 119.159 3.688 0.003 0.006 0.210 H5 C1 #1 N2 5 3 54 0 119.159 3.688 -0.001 -0.001 0.098 H4 C1 #1 H5 5 3 5 0 120.570 3.871 -0.001 -0.001 0.126 H5 C1 #1 H4 5 3 5 0 120.570 3.871 -0.001 -0.001 0.126 C1 N2 #2 C3 3 54 1 0 125.902 1.819 0.003 -0.001 -0.051 C3 N2 #2 C1 1 54 3 0 125.902 1.819 0.011 0.010 0.192 C1 N2 #2 H6 3 54 36 0 117.806 -1.892 0.003 0.000 0.005 H6 N2 #2 C1 36 54 3 0 117.806 -1.892 0.004 -0.002 0.127 C3 N2 #2 H6 1 54 36 0 116.292 -6.589 0.011 -0.044 0.240 H6 N2 #2 C3 36 54 1 0 116.292 -6.589 0.004 -0.005 0.079 N2 C3 #3 H7 54 1 5 0 109.754 2.781 0.011 0.027 0.343 H7 C3 #3 N2 5 1 54 0 109.754 2.781 0.000 0.000 0.016 N2 C3 #3 H8 54 1 5 0 107.818 0.845 0.011 0.008 0.343 H8 C3 #3 N2 5 1 54 0 107.818 0.845 -0.001 0.000 0.016 N2 C3 #3 H9 54 1 5 0 107.818 0.845 0.011 0.008 0.343 H9 C3 #3 N2 5 1 54 0 107.818 0.845 -0.001 0.000 0.016 H7 C3 #3 H8 5 1 5 0 110.467 1.631 0.000 0.000 0.115 H8 C3 #3 H7 5 1 5 0 110.467 1.631 -0.001 0.000 0.115 H7 C3 #3 H9 5 1 5 0 110.467 1.631 0.000 0.000 0.115 H9 C3 #3 H7 5 1 5 0 110.467 1.631 -0.001 0.000 0.115 H8 C3 #3 H9 5 1 5 0 110.440 1.604 -0.001 0.000 0.115 H9 C3 #3 H8 5 1 5 0 110.440 1.604 -0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0073 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C1 H4 H5 #5 54 3 5 5 0.000 0.000 0.078 N2 C1 H5 H4 #4 54 3 5 5 0.000 0.000 0.078 H4 C1 H5 N2 #2 5 3 5 54 0.000 0.000 0.078 C1 N2 C3 H6 #6 3 54 1 36 0.000 0.000 0.016 C1 N2 H6 C3 #3 3 54 36 1 0.000 0.000 0.016 C3 N2 H6 C1 #1 1 54 36 3 0.000 0.000 0.016 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N2 #2 C3 #3 H7 3 54 1 5 0 0.000 -0.315 0.000 0.000 -0.315 C1 N2 #2 C3 #3 H8 3 54 1 5 0 120.376 -0.315 0.000 0.000 -0.315 C1 N2 #2 C3 #3 H9 3 54 1 5 0 -120.376 -0.315 0.000 0.000 -0.315 C3 N2 #2 C1 #1 H4 1 54 3 5 0 0.000 0.000 0.000 8.000 0.000 C3 N2 #2 C1 #1 H5 1 54 3 5 0 180.000 0.000 0.000 8.000 0.000 H4 C1 #1 N2 #2 H6 5 3 54 36 0 180.000 0.000 0.000 8.000 0.000 H5 C1 #1 N2 #2 H6 5 3 54 36 0 0.000 0.000 0.000 8.000 0.000 H6 N2 #2 C3 #3 H7 36 54 1 5 0 180.000 0.000 0.000 0.000 0.315 H6 N2 #2 C3 #3 H8 36 54 1 5 0 -59.624 0.000 0.000 0.000 0.315 H6 N2 #2 C3 #3 H9 36 54 1 5 0 59.624 0.000 0.000 0.000 0.315 TOTAL TORSION STRAIN ENERGY = -0.9449 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 8.280 1.344 3.176 -1.832 7.881 -0.945 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H4 #4 C3 #3 2.712 0.411 0.762 -0.351 1.873 3.599 0.028 H5 #5 C3 #3 3.439 -0.026 0.050 -0.076 1.482 3.599 0.028 H6 #6 H5 #5 2.298 0.073 0.223 -0.150 2.546 2.792 0.021 H7 #7 C1 #1 2.594 0.780 1.264 -0.484 0.000 3.633 0.027 H7 #7 H4 #4 2.378 0.126 0.309 -0.183 0.000 2.970 0.022 H8 #8 C1 #1 3.131 0.027 0.171 -0.145 0.000 3.633 0.027 H8 #8 H6 #6 2.464 0.004 0.100 -0.095 0.000 2.792 0.021 H9 #9 C1 #1 3.131 0.027 0.171 -0.145 0.000 3.633 0.027 H9 #9 H6 #6 2.464 0.004 0.100 -0.095 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: FORMALDEHYDEIMINE CATION 981051422 New Structure Name/Conformational Index: NC13A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N+=C C2 #2 C=N H3 #3 HNC+ H4 #4 HC H5 #5 HC H6 #6 HNC+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 54 C2 #2 3 H3 #3 36 H4 #4 5 H5 #5 5 H6 #6 36 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 1.000 C2 #2 0.000 H3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.200 C2 #2 0.280 H3 #3 0.400 H4 #4 0.060 H5 #5 0.060 H6 #6 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 9.89880 Bond Stretching 0.00156 Angle Bending 0.96227 Out-of-Plane Bending 0.00000 Stretch-Bend -0.00885 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.34806 vdW Attraction -0.30723 Net vdW 0.04083 Electrostatic 8.90299 RMS gradient = 1.81E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 C2 #2 54 3 0 1.280 1.280 0.000 0.000 10.333 N1 #1 H3 #3 54 36 0 1.022 1.022 0.000 0.000 6.529 N1 #1 H6 #6 54 36 0 1.022 1.022 0.000 0.000 6.529 C2 #2 H4 #4 3 5 0 1.100 1.101 -0.001 0.001 4.650 C2 #2 H5 #5 3 5 0 1.100 1.101 -0.001 0.001 4.650 TOTAL BOND STRAIN ENERGY = 0.0016 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 N1 #1 H3 3 54 36 0 121.736 119.698 2.038 0.061 0.685 C2 N1 #1 H6 3 54 36 0 121.736 119.698 2.038 0.061 0.685 H3 N1 #1 H6 36 54 36 0 116.528 113.943 2.585 0.043 0.300 N1 C2 #2 H4 54 3 5 0 119.468 115.471 3.997 0.278 0.816 N1 C2 #2 H5 54 3 5 0 119.468 115.471 3.997 0.278 0.816 H4 C2 #2 H5 5 3 5 0 121.065 116.699 4.366 0.241 0.594 TOTAL ANGLE STRAIN ENERGY = 0.9623 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 N1 #1 H3 3 54 36 0 121.736 2.038 0.000 0.000 0.005 H3 N1 #1 C2 36 54 3 0 121.736 2.038 0.000 0.000 0.127 C2 N1 #1 H6 3 54 36 0 121.736 2.038 0.000 0.000 0.005 H6 N1 #1 C2 36 54 3 0 121.736 2.038 0.000 0.000 0.127 H3 N1 #1 H6 36 54 36 0 116.528 2.585 0.000 0.000 0.148 H6 N1 #1 H3 36 54 36 0 116.528 2.585 0.000 0.000 0.148 N1 C2 #2 H4 54 3 5 0 119.468 3.997 0.000 0.000 0.210 H4 C2 #2 N1 5 3 54 0 119.468 3.997 -0.001 -0.001 0.098 N1 C2 #2 H5 54 3 5 0 119.468 3.997 0.000 0.000 0.210 H5 C2 #2 N1 5 3 54 0 119.468 3.997 -0.001 -0.001 0.098 H4 C2 #2 H5 5 3 5 0 121.065 4.366 -0.001 -0.002 0.126 H5 C2 #2 H4 5 3 5 0 121.065 4.366 -0.001 -0.002 0.126 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0088 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 N1 H3 H6 #6 3 54 36 36 0.000 0.000 0.018 C2 N1 H6 H3 #3 3 54 36 36 0.000 0.000 0.018 H3 N1 H6 C2 #2 36 54 36 3 0.000 0.000 0.018 N1 C2 H4 H5 #5 54 3 5 5 0.000 0.000 0.078 N1 C2 H5 H4 #4 54 3 5 5 0.000 0.000 0.078 H4 C2 H5 N1 #1 5 3 5 54 0.000 0.000 0.078 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ H3 N1 #1 C2 #2 H4 36 54 3 5 0 0.000 0.000 0.000 8.000 0.000 H3 N1 #1 C2 #2 H5 36 54 3 5 0 180.000 0.000 0.000 8.000 0.000 H4 C2 #2 N1 #1 H6 5 3 54 36 0 180.000 0.000 0.000 8.000 0.000 H5 C2 #2 N1 #1 H6 5 3 54 36 0 0.000 0.000 0.000 8.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 8.944 0.041 0.348 -0.307 8.903 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H4 #4 H3 #3 2.360 0.039 0.165 -0.126 2.480 2.792 0.021 H6 #6 H5 #5 2.360 0.039 0.165 -0.126 2.480 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: AMMONIA 981051422 New Structure Name/Conformational Index: NH10A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 NR H2 #2 HNR H3 #3 HNR H4 #4 HNR OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 8 H2 #2 23 H3 #3 23 H4 #4 23 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -1.080 H2 #2 0.360 H3 #3 0.360 H4 #4 0.360 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.00000 Bond Stretching 0.00000 Angle Bending 0.00000 Out-of-Plane Bending 0.00000 Stretch-Bend 0.00000 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00000 vdW Attraction 0.00000 Net vdW 0.00000 Electrostatic 0.00000 RMS gradient = 3.27E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 H2 #2 8 23 0 1.019 1.019 0.000 0.000 6.490 N1 #1 H3 #3 8 23 0 1.019 1.019 0.000 0.000 6.490 N1 #1 H4 #4 8 23 0 1.019 1.019 0.000 0.000 6.490 TOTAL BOND STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H2 N1 #1 H3 23 8 23 0 106.002 105.998 0.004 0.000 0.595 H2 N1 #1 H4 23 8 23 0 106.003 105.998 0.005 0.000 0.595 H3 N1 #1 H4 23 8 23 0 106.000 105.998 0.002 0.000 0.595 TOTAL ANGLE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H2 N1 #1 H3 23 8 23 0 106.002 0.004 0.000 0.000 0.190 H3 N1 #1 H2 23 8 23 0 106.002 0.004 0.000 0.000 0.190 H2 N1 #1 H4 23 8 23 0 106.003 0.005 0.000 0.000 0.190 H4 N1 #1 H2 23 8 23 0 106.003 0.005 0.000 0.000 0.190 H3 N1 #1 H4 23 8 23 0 106.000 0.002 0.000 0.000 0.190 H4 N1 #1 H3 23 8 23 0 106.000 0.002 0.000 0.000 0.190 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- H2 N1 H3 H4 #4 23 8 23 23 -62.738 0.000 0.000 H2 N1 H4 H3 #3 23 8 23 23 62.739 0.000 0.000 H3 N1 H4 H2 #2 23 8 23 23 -62.737 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.000 0.000 0.000 0.000 0.000 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYLETHYLAMINE OXIDE, CNCC ANTI 981051422 New Structure Name/Conformational Index: NH20A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR N1 #2 N3OX C3 #3 CR C4 #4 CR O1 #5 OXN H2 #6 HNOX H1 #7 HC H3 #8 HC H4 #9 HC H5 #10 HC H6 #11 HC H7 #12 HC H8 #13 HC H9 #14 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 N1 #2 68 C3 #3 1 C4 #4 1 O1 #5 32 H2 #6 23 H1 #7 5 H3 #8 5 H4 #9 5 H5 #10 5 H6 #11 5 H7 #12 5 H8 #13 5 H9 #14 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N1 #2 0.000 C3 #3 0.000 C4 #4 0.000 O1 #5 0.000 H2 #6 0.000 H1 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 H7 #12 0.000 H8 #13 0.000 H9 #14 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.256 N1 #2 -0.122 C3 #3 0.256 C4 #4 0.000 O1 #5 -0.750 H2 #6 0.360 H1 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 H7 #12 0.000 H8 #13 0.000 H9 #14 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 3.64241 Bond Stretching 0.28994 Angle Bending 1.82274 Out-of-Plane Bending 0.00000 Stretch-Bend 0.19856 Bond Torsion Rotatable Bonds -3.58374 Ring Bonds 0.00000 Total Torsion -3.58374 Nonbonded vdW Repulsion 11.90462 vdW Attraction -6.98971 Net vdW 4.91492 Electrostatic 0.00000 RMS gradient = 1.71E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #2 1 68 0 1.492 1.479 0.013 0.046 4.217 C1 #1 H1 #7 1 5 0 1.092 1.093 -0.001 0.000 4.766 C1 #1 H3 #8 1 5 0 1.092 1.093 -0.001 0.000 4.766 C1 #1 H4 #9 1 5 0 1.092 1.093 -0.001 0.000 4.766 N1 #2 C3 #3 68 1 0 1.503 1.479 0.024 0.166 4.217 N1 #2 O1 #5 68 32 0 1.361 1.348 0.013 0.052 4.398 N1 #2 H2 #6 68 23 0 1.038 1.038 0.000 0.000 5.899 C3 #3 C4 #4 1 1 0 1.516 1.508 0.008 0.021 4.258 C3 #3 H5 #10 1 5 0 1.094 1.093 0.001 0.001 4.766 C3 #3 H6 #11 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #4 H7 #12 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #4 H8 #13 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #4 H9 #14 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.2899 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 H1 68 1 5 0 107.432 103.817 3.615 0.209 0.748 N1 C1 #1 H3 68 1 5 0 106.571 103.817 2.754 0.122 0.748 N1 C1 #1 H4 68 1 5 0 107.858 103.817 4.041 0.260 0.748 H1 C1 #1 H3 5 1 5 0 110.779 108.836 1.943 0.042 0.516 H1 C1 #1 H4 5 1 5 0 112.303 108.836 3.467 0.133 0.516 H3 C1 #1 H4 5 1 5 0 111.595 108.836 2.759 0.084 0.516 C1 N1 #2 C3 1 68 1 0 110.995 108.238 2.757 0.189 1.159 C1 N1 #2 O1 1 68 32 0 110.180 110.757 -0.577 0.007 0.958 C1 N1 #2 H2 1 68 23 0 106.070 107.200 -1.130 0.022 0.772 C3 N1 #2 O1 1 68 32 0 111.760 110.757 1.003 0.021 0.958 C3 N1 #2 H2 1 68 23 0 106.473 107.200 -0.727 0.009 0.772 O1 N1 #2 H2 32 68 23 0 111.162 112.977 -1.815 0.048 0.659 N1 C3 #3 C4 68 1 1 0 111.384 107.195 4.189 0.380 1.018 N1 C3 #3 H5 68 1 5 0 106.089 103.817 2.272 0.083 0.748 N1 C3 #3 H6 68 1 5 0 106.705 103.817 2.888 0.134 0.748 C4 C3 #3 H5 1 1 5 0 110.362 110.549 -0.187 0.000 0.636 C4 C3 #3 H6 1 1 5 0 111.807 110.549 1.258 0.022 0.636 H5 C3 #3 H6 5 1 5 0 110.285 108.836 1.449 0.024 0.516 C3 C4 #4 H7 1 1 5 0 110.336 110.549 -0.213 0.001 0.636 C3 C4 #4 H8 1 1 5 0 111.279 110.549 0.730 0.007 0.636 C3 C4 #4 H9 1 1 5 0 110.909 110.549 0.360 0.002 0.636 H7 C4 #4 H8 5 1 5 0 108.118 108.836 -0.718 0.006 0.516 H7 C4 #4 H9 5 1 5 0 108.391 108.836 -0.445 0.002 0.516 H8 C4 #4 H9 5 1 5 0 107.695 108.836 -1.141 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 1.8227 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 H1 68 1 5 0 107.432 3.615 0.013 0.025 0.216 H1 C1 #1 N1 5 1 68 0 107.432 3.615 -0.001 0.000 0.041 N1 C1 #1 H3 68 1 5 0 106.571 2.754 0.013 0.019 0.216 H3 C1 #1 N1 5 1 68 0 106.571 2.754 -0.001 0.000 0.041 N1 C1 #1 H4 68 1 5 0 107.858 4.041 0.013 0.027 0.216 H4 C1 #1 N1 5 1 68 0 107.858 4.041 -0.001 0.000 0.041 H1 C1 #1 H3 5 1 5 0 110.779 1.943 -0.001 -0.001 0.115 H3 C1 #1 H1 5 1 5 0 110.779 1.943 -0.001 0.000 0.115 H1 C1 #1 H4 5 1 5 0 112.303 3.467 -0.001 -0.001 0.115 H4 C1 #1 H1 5 1 5 0 112.303 3.467 -0.001 -0.001 0.115 H3 C1 #1 H4 5 1 5 0 111.595 2.759 -0.001 0.000 0.115 H4 C1 #1 H3 5 1 5 0 111.595 2.759 -0.001 -0.001 0.115 C1 N1 #2 C3 1 68 1 0 110.995 2.757 0.013 0.019 0.217 C3 N1 #2 C1 1 68 1 0 110.995 2.757 0.024 0.036 0.217 C1 N1 #2 O1 1 68 32 0 110.180 -0.577 0.013 0.001 -0.047 O1 N1 #2 C1 32 68 1 0 110.180 -0.577 0.013 -0.009 0.503 C1 N1 #2 H2 1 68 23 0 106.070 -1.130 0.013 -0.010 0.285 H2 N1 #2 C1 23 68 1 0 106.070 -1.130 0.000 0.000 0.050 C3 N1 #2 O1 1 68 32 0 111.760 1.003 0.024 -0.003 -0.047 O1 N1 #2 C3 32 68 1 0 111.760 1.003 0.013 0.016 0.503 C3 N1 #2 H2 1 68 23 0 106.473 -0.727 0.024 -0.012 0.285 H2 N1 #2 C3 23 68 1 0 106.473 -0.727 0.000 0.000 0.050 O1 N1 #2 H2 32 68 23 0 111.162 -1.815 0.013 -0.030 0.504 H2 N1 #2 O1 23 68 32 0 111.162 -1.815 0.000 0.000 -0.182 N1 C3 #3 C4 68 1 1 0 111.384 4.189 0.024 0.032 0.125 C4 C3 #3 N1 1 1 68 0 111.384 4.189 0.008 0.016 0.186 N1 C3 #3 H5 68 1 5 0 106.089 2.272 0.024 0.030 0.216 H5 C3 #3 N1 5 1 68 0 106.089 2.272 0.001 0.000 0.041 N1 C3 #3 H6 68 1 5 0 106.705 2.888 0.024 0.038 0.216 H6 C3 #3 N1 5 1 68 0 106.705 2.888 0.002 0.001 0.041 C4 C3 #3 H5 1 1 5 0 110.362 -0.187 0.008 -0.001 0.227 H5 C3 #3 C4 5 1 1 0 110.362 -0.187 0.001 0.000 0.070 C4 C3 #3 H6 1 1 5 0 111.807 1.258 0.008 0.006 0.227 H6 C3 #3 C4 5 1 1 0 111.807 1.258 0.002 0.000 0.070 H5 C3 #3 H6 5 1 5 0 110.285 1.449 0.001 0.001 0.115 H6 C3 #3 H5 5 1 5 0 110.285 1.449 0.002 0.001 0.115 C3 C4 #4 H7 1 1 5 0 110.336 -0.213 0.008 -0.001 0.227 H7 C4 #4 C3 5 1 1 0 110.336 -0.213 0.001 0.000 0.070 C3 C4 #4 H8 1 1 5 0 111.279 0.730 0.008 0.003 0.227 H8 C4 #4 C3 5 1 1 0 111.279 0.730 0.002 0.000 0.070 C3 C4 #4 H9 1 1 5 0 110.909 0.360 0.008 0.002 0.227 H9 C4 #4 C3 5 1 1 0 110.909 0.360 0.002 0.000 0.070 H7 C4 #4 H8 5 1 5 0 108.118 -0.718 0.001 0.000 0.115 H8 C4 #4 H7 5 1 5 0 108.118 -0.718 0.002 0.000 0.115 H7 C4 #4 H9 5 1 5 0 108.391 -0.445 0.001 0.000 0.115 H9 C4 #4 H7 5 1 5 0 108.391 -0.445 0.002 0.000 0.115 H8 C4 #4 H9 5 1 5 0 107.695 -1.141 0.002 -0.001 0.115 H9 C4 #4 H8 5 1 5 0 107.695 -1.141 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1986 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 N1 #2 C3 #3 C4 1 68 1 1 0 -172.651 0.028 -0.117 0.090 0.751 C1 N1 #2 C3 #3 H5 1 68 1 5 0 -52.529 0.050 0.134 -0.112 0.329 C1 N1 #2 C3 #3 H6 1 68 1 5 0 65.070 0.009 0.134 -0.112 0.329 N1 C3 #3 C4 #4 H7 68 1 1 5 0 176.998 0.001 0.000 0.000 0.136 N1 C3 #3 C4 #4 H8 68 1 1 5 0 -62.986 0.001 0.000 0.000 0.136 N1 C3 #3 C4 #4 H9 68 1 1 5 0 56.880 0.001 0.000 0.000 0.136 C3 N1 #2 C1 #1 H1 1 68 1 5 0 58.878 0.020 0.134 -0.112 0.329 C3 N1 #2 C1 #1 H3 1 68 1 5 0 177.654 0.001 0.134 -0.112 0.329 C3 N1 #2 C1 #1 H4 1 68 1 5 0 -62.392 0.011 0.134 -0.112 0.329 C4 C3 #3 N1 #2 O1 1 1 68 32 0 63.912 -0.200 -0.090 -0.169 0.075 C4 C3 #3 N1 #2 H2 1 1 68 23 0 -57.648 0.398 0.373 0.153 0.635 O1 N1 #2 C1 #1 H1 32 68 1 5 0 -176.783 0.001 0.072 0.218 0.093 O1 N1 #2 C1 #1 H3 32 68 1 5 0 -58.007 0.212 0.072 0.218 0.093 O1 N1 #2 C1 #1 H4 32 68 1 5 0 61.947 0.223 0.072 0.218 0.093 O1 N1 #2 C3 #3 H5 32 68 1 5 0 -175.966 0.002 0.072 0.218 0.093 O1 N1 #2 C3 #3 H6 32 68 1 5 0 -58.367 0.213 0.072 0.218 0.093 H2 N1 #2 C1 #1 H1 23 68 1 5 0 -56.376 -0.415 -0.361 -0.202 0.560 H2 N1 #2 C1 #1 H3 23 68 1 5 0 62.400 -0.421 -0.361 -0.202 0.560 H2 N1 #2 C1 #1 H4 23 68 1 5 0 -177.646 0.002 -0.361 -0.202 0.560 H2 N1 #2 C3 #3 H5 23 68 1 5 0 62.474 -0.420 -0.361 -0.202 0.560 H2 N1 #2 C3 #3 H6 23 68 1 5 0 -179.927 0.000 -0.361 -0.202 0.560 H5 C3 #3 C4 #4 H7 5 1 1 5 0 59.431 -0.813 0.284 -1.386 0.314 H5 C3 #3 C4 #4 H8 5 1 1 5 0 179.448 0.000 0.284 -1.386 0.314 H5 C3 #3 C4 #4 H9 5 1 1 5 0 -60.686 -0.842 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H7 5 1 1 5 0 -63.716 -0.906 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H8 5 1 1 5 0 56.300 -0.736 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H9 5 1 1 5 0 176.166 -0.003 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -3.5837 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 1.331 4.915 11.905 -6.990 0.000 -3.584 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 3.813 -0.065 0.102 -0.167 0.000 3.938 0.068 O1 #5 C4 #4 2.929 0.724 1.465 -0.740 0.000 3.795 0.069 H2 #6 C4 #4 2.647 0.165 0.429 -0.264 0.000 3.276 0.033 H1 #7 C3 #3 2.664 0.517 0.910 -0.393 0.000 3.599 0.028 H1 #7 O1 #5 3.257 -0.033 0.053 -0.086 0.000 3.368 0.034 H1 #7 H2 #6 2.316 0.062 0.204 -0.142 0.000 2.792 0.021 H3 #8 C3 #3 3.389 -0.023 0.060 -0.083 0.000 3.599 0.028 H3 #8 O1 #5 2.545 0.486 0.909 -0.423 0.000 3.368 0.034 H3 #8 H2 #6 2.344 0.046 0.178 -0.132 0.000 2.792 0.021 H4 #9 C3 #3 2.700 0.435 0.796 -0.361 0.000 3.599 0.028 H4 #9 O1 #5 2.595 0.370 0.743 -0.373 0.000 3.368 0.034 H4 #9 H2 #6 2.936 -0.019 0.011 -0.030 0.000 2.792 0.021 H5 #10 C1 #1 2.597 0.707 1.170 -0.463 0.000 3.599 0.028 H5 #10 O1 #5 3.270 -0.033 0.050 -0.084 0.000 3.368 0.034 H5 #10 H2 #6 2.354 0.041 0.169 -0.128 0.000 2.792 0.021 H5 #10 H1 #7 2.322 0.187 0.399 -0.213 0.000 2.970 0.022 H5 #10 H4 #9 2.943 -0.022 0.024 -0.046 0.000 2.970 0.022 H6 #11 C1 #1 2.709 0.416 0.770 -0.353 0.000 3.599 0.028 H6 #11 O1 #5 2.588 0.384 0.764 -0.380 0.000 3.368 0.034 H6 #11 H2 #6 2.939 -0.019 0.011 -0.030 0.000 2.792 0.021 H6 #11 H1 #7 3.060 -0.021 0.015 -0.036 0.000 2.970 0.022 H6 #11 H4 #9 2.480 0.054 0.193 -0.139 0.000 2.970 0.022 H7 #12 N1 #2 3.443 -0.031 0.037 -0.068 0.000 3.489 0.031 H7 #12 H5 #10 2.494 0.047 0.181 -0.134 0.000 2.970 0.022 H7 #12 H6 #11 2.543 0.027 0.145 -0.118 0.000 2.970 0.022 H8 #13 N1 #2 2.786 0.191 0.460 -0.269 0.000 3.489 0.031 H8 #13 O1 #5 2.677 0.228 0.534 -0.306 0.000 3.368 0.034 H8 #13 H5 #10 3.074 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #13 H6 #11 2.511 0.039 0.168 -0.128 0.000 2.970 0.022 H9 #14 N1 #2 2.733 0.262 0.566 -0.304 0.000 3.489 0.031 H9 #14 O1 #5 3.280 -0.034 0.048 -0.082 0.000 3.368 0.034 H9 #14 H2 #6 2.446 0.008 0.108 -0.100 0.000 2.792 0.021 H9 #14 H5 #10 2.511 0.039 0.168 -0.129 0.000 2.970 0.022 H9 #14 H6 #11 3.083 -0.020 0.013 -0.034 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ETHYLAMINE N-OXIDE ONCC GAUCHE 981051422 New Structure Name/Conformational Index: NH22A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL H1 #1 HNOX N1 #2 N3OX C3 #3 CR C4 #4 CR O1 #5 OXN H2 #6 HNOX H5 #7 HC H6 #8 HC H7 #9 HC H8 #10 HC H9 #11 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE H1 #1 23 N1 #2 68 C3 #3 1 C4 #4 1 O1 #5 32 H2 #6 23 H5 #7 5 H6 #8 5 H7 #9 5 H8 #10 5 H9 #11 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE H1 #1 0.000 N1 #2 0.000 C3 #3 0.000 C4 #4 0.000 O1 #5 0.000 H2 #6 0.000 H5 #7 0.000 H6 #8 0.000 H7 #9 0.000 H8 #10 0.000 H9 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE H1 #1 0.360 N1 #2 -0.226 C3 #3 0.256 C4 #4 0.000 O1 #5 -0.750 H2 #6 0.360 H5 #7 0.000 H6 #8 0.000 H7 #9 0.000 H8 #10 0.000 H9 #11 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -1.24400 Bond Stretching 0.06444 Angle Bending 0.78703 Out-of-Plane Bending 0.00000 Stretch-Bend 0.06244 Bond Torsion Rotatable Bonds -4.06893 Ring Bonds 0.00000 Total Torsion -4.06893 Nonbonded vdW Repulsion 5.58490 vdW Attraction -3.67386 Net vdW 1.91104 Electrostatic 0.00000 RMS gradient = 1.71E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- H1 #1 N1 #2 23 68 0 1.038 1.038 0.000 0.000 5.899 N1 #2 C3 #3 68 1 0 1.492 1.479 0.013 0.046 4.217 N1 #2 O1 #5 68 32 0 1.352 1.348 0.004 0.006 4.398 N1 #2 H2 #6 68 23 0 1.039 1.038 0.001 0.000 5.899 C3 #3 C4 #4 1 1 0 1.514 1.508 0.006 0.009 4.258 C3 #3 H5 #7 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #3 H6 #8 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #4 H7 #9 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #4 H8 #10 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #4 H9 #11 1 5 0 1.095 1.093 0.002 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.0644 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H1 N1 #2 C3 23 68 1 0 106.793 107.200 -0.407 0.003 0.772 H1 N1 #2 O1 23 68 32 0 111.510 112.977 -1.467 0.031 0.659 H1 N1 #2 H2 23 68 23 0 104.618 104.892 -0.274 0.001 0.650 C3 N1 #2 O1 1 68 32 0 113.031 110.757 2.274 0.107 0.958 C3 N1 #2 H2 1 68 23 0 107.584 107.200 0.384 0.002 0.772 O1 N1 #2 H2 32 68 23 0 112.771 112.977 -0.206 0.001 0.659 N1 C3 #3 C4 68 1 1 0 111.640 107.195 4.445 0.427 1.018 N1 C3 #3 H5 68 1 5 0 104.818 103.817 1.001 0.016 0.748 N1 C3 #3 H6 68 1 5 0 106.132 103.817 2.315 0.086 0.748 C4 C3 #3 H5 1 1 5 0 111.332 110.549 0.783 0.008 0.636 C4 C3 #3 H6 1 1 5 0 112.586 110.549 2.037 0.057 0.636 H5 C3 #3 H6 5 1 5 0 109.933 108.836 1.097 0.014 0.516 C3 C4 #4 H7 1 1 5 0 110.388 110.549 -0.161 0.000 0.636 C3 C4 #4 H8 1 1 5 0 111.228 110.549 0.679 0.006 0.636 C3 C4 #4 H9 1 1 5 0 110.928 110.549 0.379 0.002 0.636 H7 C4 #4 H8 5 1 5 0 108.162 108.836 -0.674 0.005 0.516 H7 C4 #4 H9 5 1 5 0 108.386 108.836 -0.450 0.002 0.516 H8 C4 #4 H9 5 1 5 0 107.634 108.836 -1.202 0.016 0.516 TOTAL ANGLE STRAIN ENERGY = 0.7870 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H1 N1 #2 C3 23 68 1 0 106.793 -0.407 0.000 0.000 0.050 C3 N1 #2 H1 1 68 23 0 106.793 -0.407 0.013 -0.004 0.285 H1 N1 #2 O1 23 68 32 0 111.510 -1.467 0.000 0.000 -0.182 O1 N1 #2 H1 32 68 23 0 111.510 -1.467 0.004 -0.008 0.504 H1 N1 #2 H2 23 68 23 0 104.618 -0.274 0.000 0.000 0.145 H2 N1 #2 H1 23 68 23 0 104.618 -0.274 0.001 0.000 0.145 C3 N1 #2 O1 1 68 32 0 113.031 2.274 0.013 -0.003 -0.047 O1 N1 #2 C3 32 68 1 0 113.031 2.274 0.004 0.012 0.503 C3 N1 #2 H2 1 68 23 0 107.584 0.384 0.013 0.003 0.285 H2 N1 #2 C3 23 68 1 0 107.584 0.384 0.001 0.000 0.050 O1 N1 #2 H2 32 68 23 0 112.771 -0.206 0.004 -0.001 0.504 H2 N1 #2 O1 23 68 32 0 112.771 -0.206 0.001 0.000 -0.182 N1 C3 #3 C4 68 1 1 0 111.640 4.445 0.013 0.017 0.125 C4 C3 #3 N1 1 1 68 0 111.640 4.445 0.006 0.012 0.186 N1 C3 #3 H5 68 1 5 0 104.818 1.001 0.013 0.007 0.216 H5 C3 #3 N1 5 1 68 0 104.818 1.001 0.001 0.000 0.041 N1 C3 #3 H6 68 1 5 0 106.132 2.315 0.013 0.016 0.216 H6 C3 #3 N1 5 1 68 0 106.132 2.315 0.001 0.000 0.041 C4 C3 #3 H5 1 1 5 0 111.332 0.783 0.006 0.002 0.227 H5 C3 #3 C4 5 1 1 0 111.332 0.783 0.001 0.000 0.070 C4 C3 #3 H6 1 1 5 0 112.586 2.037 0.006 0.006 0.227 H6 C3 #3 C4 5 1 1 0 112.586 2.037 0.001 0.000 0.070 H5 C3 #3 H6 5 1 5 0 109.933 1.097 0.001 0.000 0.115 H6 C3 #3 H5 5 1 5 0 109.933 1.097 0.001 0.000 0.115 C3 C4 #4 H7 1 1 5 0 110.388 -0.161 0.006 -0.001 0.227 H7 C4 #4 C3 5 1 1 0 110.388 -0.161 0.001 0.000 0.070 C3 C4 #4 H8 1 1 5 0 111.228 0.679 0.006 0.002 0.227 H8 C4 #4 C3 5 1 1 0 111.228 0.679 0.002 0.000 0.070 C3 C4 #4 H9 1 1 5 0 110.928 0.379 0.006 0.001 0.227 H9 C4 #4 C3 5 1 1 0 110.928 0.379 0.002 0.000 0.070 H7 C4 #4 H8 5 1 5 0 108.162 -0.674 0.001 0.000 0.115 H8 C4 #4 H7 5 1 5 0 108.162 -0.674 0.002 0.000 0.115 H7 C4 #4 H9 5 1 5 0 108.386 -0.450 0.001 0.000 0.115 H9 C4 #4 H7 5 1 5 0 108.386 -0.450 0.002 0.000 0.115 H8 C4 #4 H9 5 1 5 0 107.634 -1.202 0.002 -0.001 0.115 H9 C4 #4 H8 5 1 5 0 107.634 -1.202 0.002 -0.001 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0624 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ H1 N1 #2 C3 #3 C4 23 68 1 1 0 -171.364 0.037 0.373 0.153 0.635 H1 N1 #2 C3 #3 H5 23 68 1 5 0 -50.716 -0.383 -0.361 -0.202 0.560 H1 N1 #2 C3 #3 H6 23 68 1 5 0 65.620 -0.411 -0.361 -0.202 0.560 N1 C3 #3 C4 #4 H7 68 1 1 5 0 177.089 0.001 0.000 0.000 0.136 N1 C3 #3 C4 #4 H8 68 1 1 5 0 -62.837 0.001 0.000 0.000 0.136 N1 C3 #3 C4 #4 H9 68 1 1 5 0 56.932 0.001 0.000 0.000 0.136 C4 C3 #3 N1 #2 O1 1 1 68 32 0 65.648 -0.202 -0.090 -0.169 0.075 C4 C3 #3 N1 #2 H2 1 1 68 23 0 -59.515 0.395 0.373 0.153 0.635 O1 N1 #2 C3 #3 H5 32 68 1 5 0 -173.704 0.005 0.072 0.218 0.093 O1 N1 #2 C3 #3 H6 32 68 1 5 0 -57.368 0.210 0.072 0.218 0.093 H2 N1 #2 C3 #3 H5 23 68 1 5 0 61.134 -0.422 -0.361 -0.202 0.560 H2 N1 #2 C3 #3 H6 23 68 1 5 0 177.469 0.002 -0.361 -0.202 0.560 H5 C3 #3 C4 #4 H7 5 1 1 5 0 60.326 -0.834 0.284 -1.386 0.314 H5 C3 #3 C4 #4 H8 5 1 1 5 0 -179.601 0.000 0.284 -1.386 0.314 H5 C3 #3 C4 #4 H9 5 1 1 5 0 -59.832 -0.823 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H7 5 1 1 5 0 -63.650 -0.905 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H8 5 1 1 5 0 56.424 -0.739 0.284 -1.386 0.314 H6 C3 #3 C4 #4 H9 5 1 1 5 0 176.192 -0.003 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -4.0689 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -2.158 1.911 5.585 -3.674 0.000 -4.069 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 H1 #1 3.354 -0.032 0.024 -0.057 0.000 3.276 0.033 O1 #5 C4 #4 2.955 0.633 1.332 -0.699 0.000 3.795 0.069 H2 #6 C4 #4 2.671 0.139 0.388 -0.249 0.000 3.276 0.033 H5 #7 H1 #1 2.250 0.110 0.281 -0.171 0.000 2.792 0.021 H5 #7 O1 #5 3.252 -0.033 0.054 -0.087 0.000 3.368 0.034 H5 #7 H2 #6 2.331 0.053 0.190 -0.137 0.000 2.792 0.021 H6 #8 H1 #1 2.371 0.034 0.157 -0.122 0.000 2.792 0.021 H6 #8 O1 #5 2.578 0.407 0.796 -0.390 0.000 3.368 0.034 H6 #8 H2 #6 2.935 -0.019 0.011 -0.030 0.000 2.792 0.021 H7 #9 N1 #2 3.434 -0.031 0.038 -0.069 0.000 3.489 0.031 H7 #9 H5 #7 2.512 0.039 0.167 -0.128 0.000 2.970 0.022 H7 #9 H6 #8 2.552 0.023 0.139 -0.116 0.000 2.970 0.022 H8 #10 N1 #2 2.779 0.199 0.472 -0.273 0.000 3.489 0.031 H8 #10 O1 #5 2.713 0.181 0.462 -0.281 0.000 3.368 0.034 H8 #10 H5 #7 3.080 -0.021 0.014 -0.034 0.000 2.970 0.022 H8 #10 H6 #8 2.520 0.035 0.161 -0.126 0.000 2.970 0.022 H9 #11 N1 #2 2.729 0.268 0.574 -0.307 0.000 3.489 0.031 H9 #11 O1 #5 3.311 -0.034 0.043 -0.077 0.000 3.368 0.034 H9 #11 H2 #6 2.476 0.002 0.094 -0.093 0.000 2.792 0.021 H9 #11 H5 #7 2.518 0.036 0.163 -0.126 0.000 2.970 0.022 H9 #11 H6 #8 3.087 -0.020 0.013 -0.033 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ETHYLHYDROXYLAMINE, ONCC GAUCHE 981051422 New Structure Name/Conformational Index: NH23A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL H1 #1 HNR N1 #2 NR C3 #3 CR C4 #4 CR O1 #5 -O- H4 #6 HC H5 #7 HC H6 #8 HC H7 #9 HC H8 #10 HC H9 #11 HO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE H1 #1 23 N1 #2 8 C3 #3 1 C4 #4 1 O1 #5 6 H4 #6 5 H5 #7 5 H6 #8 5 H7 #9 5 H8 #10 5 H9 #11 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE H1 #1 0.000 N1 #2 0.000 C3 #3 0.000 C4 #4 0.000 O1 #5 0.000 H4 #6 0.000 H5 #7 0.000 H6 #8 0.000 H7 #9 0.000 H8 #10 0.000 H9 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE H1 #1 0.360 N1 #2 -0.730 C3 #3 0.270 C4 #4 0.000 O1 #5 -0.300 H4 #6 0.000 H5 #7 0.000 H6 #8 0.000 H7 #9 0.000 H8 #10 0.000 H9 #11 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 17.23513 Bond Stretching 0.17475 Angle Bending 0.80206 Out-of-Plane Bending 0.00000 Stretch-Bend 0.06705 Bond Torsion Rotatable Bonds -8.89338 Ring Bonds 0.00000 Total Torsion -8.89338 Nonbonded vdW Repulsion 5.86666 vdW Attraction -3.67454 Net vdW 2.19212 Electrostatic 22.89254 RMS gradient = 3.08E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- H1 #1 N1 #2 23 8 0 1.024 1.019 0.005 0.010 6.490 N1 #2 C3 #3 8 1 0 1.465 1.451 0.014 0.075 5.084 N1 #2 O1 #5 8 6 0 1.455 1.450 0.005 0.010 5.059 C3 #3 C4 #4 1 1 0 1.522 1.508 0.014 0.055 4.258 C3 #3 H4 #6 1 5 0 1.096 1.093 0.003 0.004 4.766 C3 #3 H5 #7 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #4 H6 #8 1 5 0 1.095 1.093 0.002 0.001 4.766 C4 #4 H7 #9 1 5 0 1.095 1.093 0.002 0.002 4.766 C4 #4 H8 #10 1 5 0 1.095 1.093 0.002 0.001 4.766 O1 #5 H9 #11 6 21 0 0.977 0.972 0.005 0.015 7.794 TOTAL BOND STRAIN ENERGY = 0.1747 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H1 N1 #2 C3 23 8 1 0 108.675 109.062 -0.387 0.003 0.763 H1 N1 #2 O1 23 8 6 0 101.922 100.510 1.412 0.037 0.861 C3 N1 #2 O1 1 8 6 0 105.884 102.829 3.055 0.260 1.297 N1 C3 #3 C4 8 1 1 0 111.878 108.290 3.588 0.214 0.777 N1 C3 #3 H4 8 1 5 0 110.506 110.297 0.209 0.001 0.653 N1 C3 #3 H5 8 1 5 0 108.264 110.297 -2.033 0.060 0.653 C4 C3 #3 H4 1 1 5 0 110.163 110.549 -0.386 0.002 0.636 C4 C3 #3 H5 1 1 5 0 108.794 110.549 -1.755 0.043 0.636 H4 C3 #3 H5 5 1 5 0 107.081 108.836 -1.755 0.035 0.516 C3 C4 #4 H6 1 1 5 0 110.030 110.549 -0.519 0.004 0.636 C3 C4 #4 H7 1 1 5 0 111.101 110.549 0.552 0.004 0.636 C3 C4 #4 H8 1 1 5 0 111.668 110.549 1.119 0.017 0.636 H6 C4 #4 H7 5 1 5 0 107.867 108.836 -0.969 0.011 0.516 H6 C4 #4 H8 5 1 5 0 107.763 108.836 -1.073 0.013 0.516 H7 C4 #4 H8 5 1 5 0 108.272 108.836 -0.564 0.004 0.516 N1 O1 #5 H9 8 6 21 0 101.706 99.409 2.297 0.095 0.832 TOTAL ANGLE STRAIN ENERGY = 0.8021 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H1 N1 #2 C3 23 8 1 0 108.675 -0.387 0.005 -0.001 0.135 C3 N1 #2 H1 1 8 23 0 108.675 -0.387 0.014 -0.004 0.309 H1 N1 #2 O1 23 8 6 0 101.922 1.412 0.005 0.000 0.020 O1 N1 #2 H1 6 8 23 0 101.922 1.412 0.005 0.008 0.418 C3 N1 #2 O1 1 8 6 0 105.884 3.055 0.014 0.024 0.212 O1 N1 #2 C3 6 8 1 0 105.884 3.055 0.005 0.014 0.354 N1 C3 #3 C4 8 1 1 0 111.878 3.588 0.014 0.037 0.282 C4 C3 #3 N1 1 1 8 0 111.878 3.588 0.014 0.017 0.136 N1 C3 #3 H4 8 1 5 0 110.506 0.209 0.014 0.003 0.358 H4 C3 #3 N1 5 1 8 0 110.506 0.209 0.003 0.000 0.027 N1 C3 #3 H5 8 1 5 0 108.264 -2.033 0.014 -0.026 0.358 H5 C3 #3 N1 5 1 8 0 108.264 -2.033 0.002 0.000 0.027 C4 C3 #3 H4 1 1 5 0 110.163 -0.386 0.014 -0.003 0.227 H4 C3 #3 C4 5 1 1 0 110.163 -0.386 0.003 0.000 0.070 C4 C3 #3 H5 1 1 5 0 108.794 -1.755 0.014 -0.014 0.227 H5 C3 #3 C4 5 1 1 0 108.794 -1.755 0.002 -0.001 0.070 H4 C3 #3 H5 5 1 5 0 107.081 -1.755 0.003 -0.002 0.115 H5 C3 #3 H4 5 1 5 0 107.081 -1.755 0.002 -0.001 0.115 C3 C4 #4 H6 1 1 5 0 110.030 -0.519 0.014 -0.004 0.227 H6 C4 #4 C3 5 1 1 0 110.030 -0.519 0.002 0.000 0.070 C3 C4 #4 H7 1 1 5 0 111.101 0.552 0.014 0.004 0.227 H7 C4 #4 C3 5 1 1 0 111.101 0.552 0.002 0.000 0.070 C3 C4 #4 H8 1 1 5 0 111.668 1.119 0.014 0.009 0.227 H8 C4 #4 C3 5 1 1 0 111.668 1.119 0.002 0.000 0.070 H6 C4 #4 H7 5 1 5 0 107.867 -0.969 0.002 -0.001 0.115 H7 C4 #4 H6 5 1 5 0 107.867 -0.969 0.002 -0.001 0.115 H6 C4 #4 H8 5 1 5 0 107.763 -1.073 0.002 -0.001 0.115 H8 C4 #4 H6 5 1 5 0 107.763 -1.073 0.002 -0.001 0.115 H7 C4 #4 H8 5 1 5 0 108.272 -0.564 0.002 0.000 0.115 H8 C4 #4 H7 5 1 5 0 108.272 -0.564 0.002 0.000 0.115 N1 O1 #5 H9 8 6 21 0 101.706 2.297 0.005 0.009 0.304 H9 O1 #5 N1 21 6 8 0 101.706 2.297 0.005 0.002 0.055 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0670 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- H1 N1 C3 O1 #5 23 8 1 6 65.547 0.000 0.000 H1 N1 O1 C3 #3 23 8 6 1 -61.810 0.000 0.000 C3 N1 O1 H1 #1 1 8 6 23 63.716 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ H1 N1 #2 C3 #3 C4 23 8 1 1 0 -178.498 0.001 -0.428 0.323 0.280 H1 N1 #2 C3 #3 H4 23 8 1 5 0 -55.353 -0.412 -0.152 -0.440 0.357 H1 N1 #2 C3 #3 H5 23 8 1 5 0 61.626 -0.452 -0.152 -0.440 0.357 H1 N1 #2 O1 #5 H9 23 8 6 21 0 -120.952 -1.474 1.503 -1.853 -0.476 N1 C3 #3 C4 #4 H6 8 1 1 5 0 -176.704 -0.002 -0.744 -1.235 0.337 N1 C3 #3 C4 #4 H7 8 1 1 5 0 -57.317 -1.446 -0.744 -1.235 0.337 N1 C3 #3 C4 #4 H8 8 1 1 5 0 63.676 -1.526 -0.744 -1.235 0.337 C3 N1 #2 O1 #5 H9 1 8 6 21 0 125.450 -0.695 0.261 -0.330 -0.542 C4 C3 #3 N1 #2 O1 1 1 8 6 0 -69.660 -0.018 -0.608 0.339 1.496 O1 N1 #2 C3 #3 H4 6 8 1 5 0 53.485 0.386 0.598 -0.158 0.399 O1 N1 #2 C3 #3 H5 6 8 1 5 0 170.464 0.024 0.598 -0.158 0.399 H4 C3 #3 C4 #4 H6 5 1 1 5 0 59.957 -0.826 0.284 -1.386 0.314 H4 C3 #3 C4 #4 H7 5 1 1 5 0 179.344 0.000 0.284 -1.386 0.314 H4 C3 #3 C4 #4 H8 5 1 1 5 0 -59.664 -0.819 0.284 -1.386 0.314 H5 C3 #3 C4 #4 H6 5 1 1 5 0 -57.139 -0.757 0.284 -1.386 0.314 H5 C3 #3 C4 #4 H7 5 1 1 5 0 62.248 -0.876 0.284 -1.386 0.314 H5 C3 #3 C4 #4 H8 5 1 1 5 0 -176.760 -0.002 0.284 -1.386 0.314 TOTAL TORSION STRAIN ENERGY = -8.8934 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 16.191 2.192 5.867 -3.675 22.893 -8.893 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 H1 #1 3.353 -0.032 0.025 -0.057 0.000 3.276 0.033 O1 #5 C4 #4 2.913 0.701 1.425 -0.723 0.000 3.771 0.068 H4 #6 H1 #1 2.367 0.036 0.159 -0.124 0.000 2.792 0.021 H4 #6 O1 #5 2.521 0.475 0.899 -0.424 0.000 3.325 0.035 H5 #7 H1 #1 2.373 0.033 0.155 -0.122 0.000 2.792 0.021 H5 #7 O1 #5 3.284 -0.035 0.041 -0.077 0.000 3.325 0.035 H6 #8 N1 #2 3.416 -0.020 0.068 -0.088 0.000 3.667 0.028 H6 #8 H4 #6 2.496 0.046 0.180 -0.134 0.000 2.970 0.022 H6 #8 H5 #7 2.457 0.067 0.215 -0.148 0.000 2.970 0.022 H7 #9 N1 #2 2.730 0.475 0.849 -0.374 0.000 3.667 0.028 H7 #9 O1 #5 3.351 -0.035 0.032 -0.067 0.000 3.325 0.035 H7 #9 H4 #6 3.077 -0.021 0.014 -0.034 0.000 2.970 0.022 H7 #9 H5 #7 2.506 0.042 0.172 -0.130 0.000 2.970 0.022 H8 #10 N1 #2 2.787 0.361 0.689 -0.328 0.000 3.667 0.028 H8 #10 O1 #5 2.645 0.231 0.543 -0.312 0.000 3.325 0.035 H8 #10 H4 #6 2.519 0.036 0.162 -0.126 0.000 2.970 0.022 H8 #10 H5 #7 3.068 -0.021 0.014 -0.035 0.000 2.970 0.022 H9 #11 H1 #1 2.527 -0.021 0.033 -0.054 13.919 2.614 0.022 H9 #11 C3 #3 2.948 -0.008 0.123 -0.132 8.973 3.276 0.033 H9 #11 C4 #4 3.211 -0.033 0.043 -0.075 0.000 3.276 0.033 H9 #11 H8 #10 2.849 -0.021 0.016 -0.037 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: trans-VINYL ALCOHOL 981051422 New Structure Name/Conformational Index: OH10A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C O3 #3 OC=C H4 #4 HC H5 #5 HC H6 #6 HC H7 #7 HOCC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 O3 #3 6 H4 #4 5 H5 #5 5 H6 #6 5 H7 #7 29 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 O3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.300 C2 #2 -0.073 O3 #3 -0.527 H4 #4 0.150 H5 #5 0.150 H6 #6 0.150 H7 #7 0.450 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 1.51462 Bond Stretching 0.03153 Angle Bending 0.62738 Out-of-Plane Bending 0.00000 Stretch-Bend -0.08522 Bond Torsion Rotatable Bonds 0.67200 Ring Bonds 0.00000 Total Torsion 0.67200 Nonbonded vdW Repulsion 1.46725 vdW Attraction -0.94424 Net vdW 0.52302 Electrostatic -0.25409 RMS gradient = 1.70E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.331 1.333 -0.002 0.002 9.505 C1 #1 H4 #4 2 5 0 1.084 1.083 0.001 0.000 5.170 C1 #1 H5 #5 2 5 0 1.085 1.083 0.002 0.002 5.170 C2 #2 O3 #3 2 6 0 1.365 1.373 -0.008 0.028 5.520 C2 #2 H6 #6 2 5 0 1.082 1.083 -0.001 0.000 5.170 O3 #3 H7 #7 6 29 0 0.973 0.973 0.000 0.000 7.839 TOTAL BOND STRAIN ENERGY = 0.0315 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 H4 2 2 5 0 121.141 121.004 0.137 0.000 0.535 C2 C1 #1 H5 2 2 5 0 120.692 121.004 -0.312 0.001 0.535 H4 C1 #1 H5 5 2 5 0 118.167 119.523 -1.356 0.015 0.365 C1 C2 #2 O3 2 2 6 0 121.730 121.267 0.463 0.005 1.117 C1 C2 #2 H6 2 2 5 0 123.775 121.004 2.771 0.088 0.535 O3 C2 #2 H6 6 2 5 0 114.495 108.757 5.738 0.408 0.589 C2 O3 #3 H7 2 6 29 0 108.224 105.727 2.497 0.110 0.816 TOTAL ANGLE STRAIN ENERGY = 0.6274 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 H4 2 2 5 0 121.141 0.137 -0.002 0.000 0.207 H4 C1 #1 C2 5 2 2 0 121.141 0.137 0.001 0.000 0.157 C2 C1 #1 H5 2 2 5 0 120.692 -0.312 -0.002 0.000 0.207 H5 C1 #1 C2 5 2 2 0 120.692 -0.312 0.002 0.000 0.157 H4 C1 #1 H5 5 2 5 0 118.167 -1.356 0.001 0.000 0.140 H5 C1 #1 H4 5 2 5 0 118.167 -1.356 0.002 -0.001 0.140 C1 C2 #2 O3 2 2 6 0 121.730 0.463 -0.002 0.000 0.118 O3 C2 #2 C1 6 2 2 0 121.730 0.463 -0.008 -0.006 0.576 C1 C2 #2 H6 2 2 5 0 123.775 2.771 -0.002 -0.002 0.207 H6 C2 #2 C1 5 2 2 0 123.775 2.771 -0.001 -0.001 0.157 O3 C2 #2 H6 6 2 5 0 114.495 5.738 -0.008 -0.060 0.502 H6 C2 #2 O3 5 2 6 0 114.495 5.738 -0.001 -0.002 0.213 C2 O3 #3 H7 2 6 29 0 108.224 2.497 -0.008 -0.013 0.259 H7 O3 #3 C2 29 6 2 0 108.224 2.497 0.000 0.000 0.163 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0852 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 H4 H5 #5 2 2 5 5 0.000 0.000 0.006 C2 C1 H5 H4 #4 2 2 5 5 0.000 0.000 0.006 H4 C1 H5 C2 #2 5 2 5 2 0.000 0.000 0.006 C1 C2 O3 H6 #6 2 2 6 5 0.000 0.000 0.027 C1 C2 H6 O3 #3 2 2 5 6 0.000 0.000 0.027 O3 C2 H6 C1 #1 6 2 5 2 0.000 0.000 0.027 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 O3 #3 H7 2 2 6 29 0 179.997 0.000 -0.215 2.810 -0.456 O3 C2 #2 C1 #1 H4 6 2 2 5 0 179.996 0.000 0.000 12.000 0.000 O3 C2 #2 C1 #1 H5 6 2 2 5 0 -0.005 0.000 0.000 12.000 0.000 H4 C1 #1 C2 #2 H6 5 2 2 5 0 0.001 0.000 0.000 12.000 0.000 H5 C1 #1 C2 #2 H6 5 2 2 5 0 -179.999 0.000 0.000 12.000 0.000 H6 C2 #2 O3 #3 H7 5 2 6 29 0 -0.007 0.672 0.216 2.808 0.456 TOTAL TORSION STRAIN ENERGY = 0.6720 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.941 0.523 1.467 -0.944 -0.254 0.672 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H4 #4 O3 #3 3.342 -0.035 0.033 -0.068 -5.800 3.325 0.035 H5 #5 O3 #3 2.613 0.281 0.618 -0.337 -7.389 3.325 0.035 H6 #6 H4 #4 2.494 0.047 0.182 -0.134 2.203 2.970 0.022 H6 #6 H5 #5 3.089 -0.020 0.013 -0.033 1.785 2.970 0.022 H7 #7 C1 #1 3.138 -0.020 0.087 -0.106 -10.548 3.403 0.031 H7 #7 H6 #6 2.119 0.281 0.534 -0.252 7.752 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: HYDROGEN SULFIDE 981051422 New Structure Name/Conformational Index: SR01A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S H2 #2 HS H3 #3 HS OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 H2 #2 71 H3 #3 71 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 H2 #2 0.000 H3 #3 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.360 H2 #2 0.180 H3 #3 0.180 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.00000 Bond Stretching 0.00000 Angle Bending 0.00000 Out-of-Plane Bending 0.00000 Stretch-Bend 0.00000 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00000 vdW Attraction 0.00000 Net vdW 0.00000 Electrostatic 0.00000 RMS gradient = 8.09E-03 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 H2 #2 15 71 0 1.341 1.341 0.000 0.000 4.014 S1 #1 H3 #3 15 71 0 1.341 1.341 0.000 0.000 4.014 TOTAL BOND STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H2 S1 #1 H3 71 15 71 0 93.373 93.377 -0.004 0.000 0.734 TOTAL ANGLE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H2 S1 #1 H3 71 15 71 0 93.373 -0.004 0.000 0.000 0.045 H3 S1 #1 H2 71 15 71 0 93.373 -0.004 0.000 0.000 0.045 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.000 0.000 0.000 0.000 0.000 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL HYDROGEN DISULFIDE 981051422 New Structure Name/Conformational Index: SR05A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 S S2 #2 S C3 #3 CR H4 #4 HS H5 #5 HC H6 #6 HC H7 #7 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 15 S2 #2 15 C3 #3 1 H4 #4 71 H5 #5 5 H6 #6 5 H7 #7 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 S2 #2 0.000 C3 #3 0.000 H4 #4 0.000 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.180 S2 #2 -0.230 C3 #3 0.230 H4 #4 0.180 H5 #5 0.000 H6 #6 0.000 H7 #7 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -3.28925 Bond Stretching 0.00757 Angle Bending 0.11528 Out-of-Plane Bending 0.00000 Stretch-Bend 0.00821 Bond Torsion Rotatable Bonds -6.80138 Ring Bonds 0.00000 Total Torsion -6.80138 Nonbonded vdW Repulsion 1.31353 vdW Attraction -0.90154 Net vdW 0.41200 Electrostatic 2.96907 RMS gradient = 1.41E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 S2 #2 15 15 0 2.054 2.050 0.004 0.003 2.531 S1 #1 H4 #4 15 71 0 1.342 1.341 0.001 0.000 4.014 S2 #2 C3 #3 15 1 0 1.810 1.805 0.005 0.004 2.893 C3 #3 H5 #5 1 5 0 1.094 1.093 0.001 0.000 4.766 C3 #3 H6 #6 1 5 0 1.093 1.093 0.000 0.000 4.766 C3 #3 H7 #7 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.0076 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S2 S1 #1 H4 15 15 71 0 99.575 99.239 0.336 0.002 0.787 S1 S2 #2 C3 15 15 1 0 101.759 100.316 1.443 0.062 1.377 S2 C3 #3 H5 15 1 5 0 108.998 109.609 -0.611 0.005 0.576 S2 C3 #3 H6 15 1 5 0 110.616 109.609 1.007 0.013 0.576 S2 C3 #3 H7 15 1 5 0 110.611 109.609 1.002 0.013 0.576 H5 C3 #3 H6 5 1 5 0 108.287 108.836 -0.549 0.003 0.516 H5 C3 #3 H7 5 1 5 0 108.295 108.836 -0.541 0.003 0.516 H6 C3 #3 H7 5 1 5 0 109.964 108.836 1.128 0.014 0.516 TOTAL ANGLE STRAIN ENERGY = 0.1153 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S2 S1 #1 H4 15 15 71 0 99.575 0.336 0.004 0.001 0.172 H4 S1 #1 S2 71 15 15 0 99.575 0.336 0.001 0.000 -0.068 S1 S2 #2 C3 15 15 1 0 101.759 1.443 0.004 0.003 0.238 C3 S2 #2 S1 1 15 15 0 101.759 1.443 0.005 0.000 0.012 S2 C3 #3 H5 15 1 5 0 108.998 -0.611 0.005 -0.002 0.255 H5 C3 #3 S2 5 1 15 0 108.998 -0.611 0.001 0.000 0.018 S2 C3 #3 H6 15 1 5 0 110.616 1.007 0.005 0.003 0.255 H6 C3 #3 S2 5 1 15 0 110.616 1.007 0.000 0.000 0.018 S2 C3 #3 H7 15 1 5 0 110.611 1.002 0.005 0.003 0.255 H7 C3 #3 S2 5 1 15 0 110.611 1.002 0.000 0.000 0.018 H5 C3 #3 H6 5 1 5 0 108.287 -0.549 0.001 0.000 0.115 H6 C3 #3 H5 5 1 5 0 108.287 -0.549 0.000 0.000 0.115 H5 C3 #3 H7 5 1 5 0 108.295 -0.541 0.001 0.000 0.115 H7 C3 #3 H5 5 1 5 0 108.295 -0.541 0.000 0.000 0.115 H6 C3 #3 H7 5 1 5 0 109.964 1.128 0.000 0.000 0.115 H7 C3 #3 H6 5 1 5 0 109.964 1.128 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0082 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 S2 #2 C3 #3 H5 15 15 1 5 0 -179.974 0.000 1.555 -0.323 0.456 S1 S2 #2 C3 #3 H6 15 15 1 5 0 61.073 0.906 1.555 -0.323 0.456 S1 S2 #2 C3 #3 H7 15 15 1 5 0 -61.015 0.907 1.555 -0.323 0.456 C3 S2 #2 S1 #1 H4 1 15 15 71 0 87.859 -8.615 -1.088 -8.245 0.411 TOTAL TORSION STRAIN ENERGY = -6.8014 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -3.420 0.412 1.314 -0.902 2.969 -6.801 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H4 #4 C3 #3 3.423 -0.031 0.019 -0.050 2.969 3.276 0.033 H5 #5 S1 #1 3.994 -0.044 0.036 -0.080 0.000 3.929 0.044 H6 #6 S1 #1 3.151 0.254 0.626 -0.373 0.000 3.929 0.044 H7 #7 S1 #1 3.150 0.254 0.628 -0.373 0.000 3.929 0.044 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: THIOPHENOL, NONPLANAR 981051422 New Structure Name/Conformational Index: SR07A RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB S1 #4 S C5 #5 CB H6 #6 HC C7 #7 CB H8 #8 HC H9 #9 HS C10 #10 CB H11 #11 HC H12 #12 HC H13 #13 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 S1 #4 15 C5 #5 37 H6 #6 5 C7 #7 37 H8 #8 5 H9 #9 71 C10 #10 37 H11 #11 5 H12 #12 5 H13 #13 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 S1 #4 0.000 C5 #5 0.000 H6 #6 0.000 C7 #7 0.000 H8 #8 0.000 H9 #9 0.000 C10 #10 0.000 H11 #11 0.000 H12 #12 0.000 H13 #13 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.102 C2 #2 -0.150 C3 #3 -0.150 S1 #4 -0.281 C5 #5 -0.150 H6 #6 0.150 C7 #7 -0.150 H8 #8 0.150 H9 #9 0.180 C10 #10 -0.150 H11 #11 0.150 H12 #12 0.150 H13 #13 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 12.91165 Bond Stretching 1.20418 Angle Bending 0.11045 Out-of-Plane Bending 0.00100 Stretch-Bend -0.16224 Bond Torsion Rotatable Bonds 0.68706 Ring Bonds 0.00536 Total Torsion 0.69243 Nonbonded vdW Repulsion 23.33602 vdW Attraction -10.00412 Net vdW 13.33190 Electrostatic -2.26607 RMS gradient = 2.90E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.398 1.374 0.024 0.218 5.573 C1 #1 C3 #3 37 37 0 1.398 1.374 0.024 0.213 5.573 C1 #1 S1 #4 37 15 0 1.779 1.765 0.014 0.051 3.565 C2 #2 C5 #5 37 37 0 1.397 1.374 0.023 0.200 5.573 C2 #2 H6 #6 37 5 0 1.087 1.084 0.003 0.003 5.306 C3 #3 C7 #7 37 37 0 1.397 1.374 0.023 0.195 5.573 C3 #3 H8 #8 37 5 0 1.087 1.084 0.003 0.004 5.306 S1 #4 H9 #9 15 71 0 1.341 1.341 0.000 0.000 4.014 C5 #5 C10 #10 37 37 0 1.394 1.374 0.020 0.155 5.573 C5 #5 H11 #11 37 5 0 1.087 1.084 0.003 0.004 5.306 C7 #7 C10 #10 37 37 0 1.394 1.374 0.020 0.154 5.573 C7 #7 H12 #12 37 5 0 1.087 1.084 0.003 0.003 5.306 C10 #10 H13 #13 37 5 0 1.087 1.084 0.003 0.004 5.306 TOTAL BOND STRAIN ENERGY = 1.2042 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 37 37 37 0 119.497 119.977 -0.480 0.003 0.669 C2 C1 #1 S1 37 37 15 0 120.710 121.037 -0.327 0.002 0.755 C3 C1 #1 S1 37 37 15 0 119.788 121.037 -1.249 0.026 0.755 C1 C2 #2 C5 37 37 37 0 120.208 119.977 0.231 0.001 0.669 C1 C2 #2 H6 37 37 5 0 120.723 120.571 0.152 0.000 0.563 C5 C2 #2 H6 37 37 5 0 119.068 120.571 -1.503 0.028 0.563 C1 C3 #3 C7 37 37 37 0 120.257 119.977 0.280 0.001 0.669 C1 C3 #3 H8 37 37 5 0 120.465 120.571 -0.106 0.000 0.563 C7 C3 #3 H8 37 37 5 0 119.278 120.571 -1.293 0.021 0.563 C1 S1 #4 H9 37 15 71 0 96.622 96.222 0.400 0.003 0.813 C2 C5 #5 C10 37 37 37 0 120.057 119.977 0.080 0.000 0.669 C2 C5 #5 H11 37 37 5 0 119.963 120.571 -0.608 0.005 0.563 C10 C5 #5 H11 37 37 5 0 119.980 120.571 -0.591 0.004 0.563 C3 C7 #7 C10 37 37 37 0 120.029 119.977 0.052 0.000 0.669 C3 C7 #7 H12 37 37 5 0 119.920 120.571 -0.651 0.005 0.563 C10 C7 #7 H12 37 37 5 0 120.051 120.571 -0.520 0.003 0.563 C5 C10 #10 C7 37 37 37 0 119.950 119.977 -0.027 0.000 0.669 C5 C10 #10 H13 37 37 5 0 120.041 120.571 -0.530 0.003 0.563 C7 C10 #10 H13 37 37 5 0 120.008 120.571 -0.563 0.004 0.563 TOTAL ANGLE STRAIN ENERGY = 0.1105 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C3 37 37 37 0 119.497 -0.480 0.024 0.012 -0.411 C3 C1 #1 C2 37 37 37 0 119.497 -0.480 0.024 0.012 -0.411 C2 C1 #1 S1 37 37 15 0 120.710 -0.327 0.024 -0.005 0.259 S1 C1 #1 C2 15 37 37 0 120.710 -0.327 0.014 -0.008 0.650 C3 C1 #1 S1 37 37 15 0 119.788 -1.249 0.024 -0.019 0.259 S1 C1 #1 C3 15 37 37 0 119.788 -1.249 0.014 -0.029 0.650 C1 C2 #2 C5 37 37 37 0 120.208 0.231 0.024 -0.006 -0.411 C5 C2 #2 C1 37 37 37 0 120.208 0.231 0.023 -0.005 -0.411 C1 C2 #2 H6 37 37 5 0 120.723 0.152 0.024 0.002 0.250 H6 C2 #2 C1 5 37 37 0 120.723 0.152 0.003 0.000 0.279 C5 C2 #2 H6 37 37 5 0 119.068 -1.503 0.023 -0.022 0.250 H6 C2 #2 C5 5 37 37 0 119.068 -1.503 0.003 -0.003 0.279 C1 C3 #3 C7 37 37 37 0 120.257 0.280 0.024 -0.007 -0.411 C7 C3 #3 C1 37 37 37 0 120.257 0.280 0.023 -0.007 -0.411 C1 C3 #3 H8 37 37 5 0 120.465 -0.106 0.024 -0.002 0.250 H8 C3 #3 C1 5 37 37 0 120.465 -0.106 0.003 0.000 0.279 C7 C3 #3 H8 37 37 5 0 119.278 -1.293 0.023 -0.018 0.250 H8 C3 #3 C7 5 37 37 0 119.278 -1.293 0.003 -0.003 0.279 C1 S1 #4 H9 37 15 71 0 96.622 0.400 0.014 0.003 0.187 H9 S1 #4 C1 71 15 37 0 96.622 0.400 0.000 0.000 -0.027 C2 C5 #5 C10 37 37 37 0 120.057 0.080 0.023 -0.002 -0.411 C10 C5 #5 C2 37 37 37 0 120.057 0.080 0.020 -0.002 -0.411 C2 C5 #5 H11 37 37 5 0 119.963 -0.608 0.023 -0.009 0.250 H11 C5 #5 C2 5 37 37 0 119.963 -0.608 0.003 -0.001 0.279 C10 C5 #5 H11 37 37 5 0 119.980 -0.591 0.020 -0.007 0.250 H11 C5 #5 C10 5 37 37 0 119.980 -0.591 0.003 -0.001 0.279 C3 C7 #7 C10 37 37 37 0 120.029 0.052 0.023 -0.001 -0.411 C10 C7 #7 C3 37 37 37 0 120.029 0.052 0.020 -0.001 -0.411 C3 C7 #7 H12 37 37 5 0 119.920 -0.651 0.023 -0.009 0.250 H12 C7 #7 C3 5 37 37 0 119.920 -0.651 0.003 -0.001 0.279 C10 C7 #7 H12 37 37 5 0 120.051 -0.520 0.020 -0.007 0.250 H12 C7 #7 C10 5 37 37 0 120.051 -0.520 0.003 -0.001 0.279 C5 C10 #10 C7 37 37 37 0 119.950 -0.027 0.020 0.001 -0.411 C7 C10 #10 C5 37 37 37 0 119.950 -0.027 0.020 0.001 -0.411 C5 C10 #10 H13 37 37 5 0 120.041 -0.530 0.020 -0.007 0.250 H13 C10 #10 C5 5 37 37 0 120.041 -0.530 0.003 -0.001 0.279 C7 C10 #10 H13 37 37 5 0 120.008 -0.563 0.020 -0.007 0.250 H13 C10 #10 C7 5 37 37 0 120.008 -0.563 0.003 -0.001 0.279 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1622 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C3 S1 #4 37 37 37 15 -0.714 0.000 0.025 C2 C1 S1 C3 #3 37 37 15 37 0.723 0.000 0.025 C3 C1 S1 C2 #2 37 37 15 37 -0.716 0.000 0.025 C1 C2 C5 H6 #6 37 37 37 5 0.287 0.000 0.015 C1 C2 H6 C5 #5 37 37 5 37 -0.288 0.000 0.015 C5 C2 H6 C1 #1 37 37 5 37 0.283 0.000 0.015 C1 C3 C7 H8 #8 37 37 37 5 0.000 0.000 0.015 C1 C3 H8 C7 #7 37 37 5 37 0.000 0.000 0.015 C7 C3 H8 C1 #1 37 37 5 37 0.000 0.000 0.015 C2 C5 C10 H11 #11 37 37 37 5 0.176 0.000 0.015 C2 C5 H11 C10 #10 37 37 5 37 -0.176 0.000 0.015 C10 C5 H11 C2 #2 37 37 5 37 0.176 0.000 0.015 C3 C7 C10 H12 #12 37 37 37 5 -0.098 0.000 0.015 C3 C7 H12 C10 #10 37 37 5 37 0.098 0.000 0.015 C10 C7 H12 C3 #3 37 37 5 37 -0.098 0.000 0.015 C5 C10 C7 H13 #13 37 37 37 5 0.184 0.000 0.015 C5 C10 H13 C7 #7 37 37 5 37 -0.184 0.000 0.015 C7 C10 H13 C5 #5 37 37 5 37 0.184 0.000 0.015 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0010 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C5 #5 C10 37 37 37 37 0 -0.188 0.000 0.000 7.000 0.000 C1 C2 #2 C5 #5 H11 37 37 37 5 0 -179.985 0.000 0.000 7.000 0.000 C1 C3 #3 C7 #7 C10 37 37 37 37 0 0.208 0.000 0.000 7.000 0.000 C1 C3 #3 C7 #7 H12 37 37 37 5 0 -179.906 0.000 0.000 7.000 0.000 C2 C1 #1 C3 #3 C7 37 37 37 37 0 -0.522 0.001 0.000 7.000 0.000 C2 C1 #1 C3 #3 H8 37 37 37 5 0 179.500 0.001 0.000 7.000 0.000 C2 C1 #1 S1 #4 H9 37 37 15 71 0 37.125 0.290 0.000 0.505 0.333 C2 C5 #5 C10 #10 C7 37 37 37 37 0 -0.131 0.000 0.000 7.000 0.000 C2 C5 #5 C10 #10 H13 37 37 37 5 0 -179.919 0.000 0.000 7.000 0.000 C3 C1 #1 C2 #2 C5 37 37 37 37 0 0.512 0.001 0.000 7.000 0.000 C3 C1 #1 C2 #2 H6 37 37 37 5 0 -179.154 0.002 0.000 7.000 0.000 C3 C1 #1 S1 #4 H9 37 37 15 71 0 -143.708 0.397 0.000 0.505 0.333 C3 C7 #7 C10 #10 C5 37 37 37 37 0 0.121 0.000 0.000 7.000 0.000 C3 C7 #7 C10 #10 H13 37 37 37 5 0 179.909 0.000 0.000 7.000 0.000 S1 C1 #1 C2 #2 C5 15 37 37 37 0 179.682 0.000 0.000 7.000 0.000 S1 C1 #1 C2 #2 H6 15 37 37 5 0 0.015 0.000 0.000 7.000 0.000 S1 C1 #1 C3 #3 C7 15 37 37 37 0 -179.699 0.000 0.000 7.000 0.000 S1 C1 #1 C3 #3 H8 15 37 37 5 0 0.323 0.000 0.000 7.000 0.000 C5 C10 #10 C7 #7 H12 37 37 37 5 0 -179.766 0.000 0.000 7.000 0.000 H6 C2 #2 C5 #5 C10 5 37 37 37 0 179.485 0.001 0.000 7.000 0.000 H6 C2 #2 C5 #5 H11 5 37 37 5 0 -0.312 0.000 0.000 7.000 0.000 C7 C10 #10 C5 #5 H11 37 37 37 5 0 179.666 0.000 0.000 7.000 0.000 H8 C3 #3 C7 #7 C10 5 37 37 37 0 -179.815 0.000 0.000 7.000 0.000 H8 C3 #3 C7 #7 H12 5 37 37 5 0 0.072 0.000 0.000 7.000 0.000 H11 C5 #5 C10 #10 H13 5 37 37 5 0 -0.122 0.000 0.000 7.000 0.000 H12 C7 #7 C10 #10 H13 5 37 37 5 0 0.022 0.000 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.6924 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 11.753 13.332 23.336 -10.004 -2.266 0.687 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C5 #5 C3 #3 2.789 4.042 5.919 -1.877 1.974 4.193 0.068 C5 #5 S1 #4 4.068 -0.117 0.259 -0.376 2.554 4.286 0.134 H6 #6 C3 #3 3.406 -0.005 0.094 -0.099 -1.621 3.793 0.025 H6 #6 S1 #4 2.923 0.770 1.374 -0.604 -3.537 3.929 0.044 C7 #7 C2 #2 2.790 4.031 5.905 -1.874 1.973 4.193 0.068 C7 #7 S1 #4 4.059 -0.116 0.266 -0.381 2.559 4.286 0.134 C7 #7 H6 #6 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H8 #8 C2 #2 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H8 #8 S1 #4 2.897 0.862 1.501 -0.639 -3.568 3.929 0.044 H8 #8 C5 #5 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H9 #9 C2 #2 2.771 0.135 0.374 -0.238 -2.384 3.403 0.031 H9 #9 C3 #3 3.572 -0.029 0.017 -0.046 -1.857 3.403 0.031 H9 #9 H6 #6 2.524 -0.007 0.074 -0.082 3.483 2.792 0.021 C10 #10 C1 #1 2.798 3.911 5.748 -1.837 -1.331 4.193 0.068 C10 #10 S1 #4 4.578 -0.117 0.057 -0.174 3.030 4.286 0.134 C10 #10 H6 #6 3.396 -0.004 0.097 -0.101 -1.626 3.793 0.025 C10 #10 H8 #8 3.397 -0.004 0.097 -0.101 -1.626 3.793 0.025 H11 #11 C1 #1 3.407 -0.005 0.094 -0.099 1.097 3.793 0.025 H11 #11 C3 #3 3.876 -0.024 0.019 -0.043 -1.903 3.793 0.025 H11 #11 H6 #6 2.468 0.061 0.205 -0.144 2.226 2.970 0.022 H11 #11 C7 #7 3.399 -0.004 0.096 -0.100 -1.625 3.793 0.025 H12 #12 C1 #1 3.407 -0.005 0.094 -0.099 1.097 3.793 0.025 H12 #12 C2 #2 3.877 -0.024 0.019 -0.043 -1.903 3.793 0.025 H12 #12 C5 #5 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H12 #12 H8 #8 2.471 0.059 0.202 -0.143 2.223 2.970 0.022 H13 #13 C1 #1 3.886 -0.024 0.018 -0.042 1.285 3.793 0.025 H13 #13 C2 #2 3.403 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #13 C3 #3 3.402 -0.005 0.095 -0.100 -1.623 3.793 0.025 H13 #13 H11 #11 2.481 0.053 0.192 -0.139 2.214 2.970 0.022 H13 #13 H12 #12 2.482 0.053 0.192 -0.139 2.213 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHOXIDE ANION 981051422 New Structure Name/Conformational Index: AN05A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR O1 #2 OM H1 #3 HC H2 #4 HC H3 #5 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 O1 #2 35 H1 #3 5 H2 #4 5 H3 #5 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 O1 #2 -1.000 H1 #3 0.000 H2 #4 0.000 H3 #5 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.073 O1 #2 -0.927 H1 #3 0.000 H2 #4 0.000 H3 #5 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 5.28439 Bond Stretching 0.27692 Angle Bending 5.55208 Out-of-Plane Bending 0.00000 Stretch-Bend -0.54461 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00000 vdW Attraction 0.00000 Net vdW 0.00000 Electrostatic 0.00000 RMS gradient = 2.73E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 O1 #2 1 35 0 1.325 1.307 0.018 0.171 7.915 C1 #1 H1 #3 1 5 0 1.103 1.093 0.010 0.035 4.766 C1 #1 H2 #4 1 5 0 1.103 1.093 0.010 0.036 4.766 C1 #1 H3 #5 1 5 0 1.103 1.093 0.010 0.035 4.766 TOTAL BOND STRAIN ENERGY = 0.2769 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 C1 #1 H1 35 1 5 0 117.271 125.663 -8.392 1.053 0.644 O1 C1 #1 H2 35 1 5 0 117.269 125.663 -8.394 1.053 0.644 O1 C1 #1 H3 35 1 5 0 117.268 125.663 -8.395 1.053 0.644 H1 C1 #1 H2 5 1 5 0 100.665 108.836 -8.171 0.798 0.516 H1 C1 #1 H3 5 1 5 0 100.671 108.836 -8.165 0.797 0.516 H2 C1 #1 H3 5 1 5 0 100.669 108.836 -8.167 0.798 0.516 TOTAL ANGLE STRAIN ENERGY = 5.5521 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 C1 #1 H1 35 1 5 0 117.271 -8.392 0.018 -0.111 0.300 H1 C1 #1 O1 5 1 35 0 117.271 -8.392 0.010 -0.022 0.100 O1 C1 #1 H2 35 1 5 0 117.269 -8.394 0.018 -0.111 0.300 H2 C1 #1 O1 5 1 35 0 117.269 -8.394 0.010 -0.022 0.100 O1 C1 #1 H3 35 1 5 0 117.268 -8.395 0.018 -0.112 0.300 H3 C1 #1 O1 5 1 35 0 117.268 -8.395 0.010 -0.022 0.100 H1 C1 #1 H2 5 1 5 0 100.665 -8.171 0.010 -0.024 0.115 H2 C1 #1 H1 5 1 5 0 100.665 -8.171 0.010 -0.024 0.115 H1 C1 #1 H3 5 1 5 0 100.671 -8.165 0.010 -0.024 0.115 H3 C1 #1 H1 5 1 5 0 100.671 -8.165 0.010 -0.024 0.115 H2 C1 #1 H3 5 1 5 0 100.669 -8.167 0.010 -0.024 0.115 H3 C1 #1 H2 5 1 5 0 100.669 -8.167 0.010 -0.024 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.5446 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.000 0.000 0.000 0.000 0.000 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYLSULFIDE ANION 981051422 New Structure Name/Conformational Index: AN06A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR S1 #2 SM H1 #3 HC H2 #4 HC H3 #5 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 S1 #2 72 H1 #3 5 H2 #4 5 H3 #5 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 S1 #2 -1.000 H1 #3 0.000 H2 #4 0.000 H3 #5 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.050 S1 #2 -1.050 H1 #3 0.000 H2 #4 0.000 H3 #5 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.68272 Bond Stretching 0.14144 Angle Bending 0.81721 Out-of-Plane Bending 0.00000 Stretch-Bend -0.27592 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00000 vdW Attraction 0.00000 Net vdW 0.00000 Electrostatic 0.00000 RMS gradient = 1.16E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 S1 #2 1 72 0 1.826 1.801 0.025 0.131 2.956 C1 #1 H1 #3 1 5 0 1.096 1.093 0.003 0.003 4.766 C1 #1 H2 #4 1 5 0 1.096 1.093 0.003 0.003 4.766 C1 #1 H3 #5 1 5 0 1.096 1.093 0.003 0.003 4.766 TOTAL BOND STRAIN ENERGY = 0.1414 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 C1 #1 H1 72 1 5 0 112.770 116.576 -3.806 0.178 0.547 S1 C1 #1 H2 72 1 5 0 112.770 116.576 -3.806 0.178 0.547 S1 C1 #1 H3 72 1 5 0 112.769 116.576 -3.807 0.178 0.547 H1 C1 #1 H2 5 1 5 0 105.981 108.836 -2.855 0.094 0.516 H1 C1 #1 H3 5 1 5 0 105.981 108.836 -2.855 0.094 0.516 H2 C1 #1 H3 5 1 5 0 105.980 108.836 -2.856 0.094 0.516 TOTAL ANGLE STRAIN ENERGY = 0.8172 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 C1 #1 H1 72 1 5 0 112.770 -3.806 0.025 -0.085 0.350 H1 C1 #1 S1 5 1 72 0 112.770 -3.806 0.003 -0.002 0.050 S1 C1 #1 H2 72 1 5 0 112.770 -3.806 0.025 -0.085 0.350 H2 C1 #1 S1 5 1 72 0 112.770 -3.806 0.003 -0.001 0.050 S1 C1 #1 H3 72 1 5 0 112.769 -3.807 0.025 -0.085 0.350 H3 C1 #1 S1 5 1 72 0 112.769 -3.807 0.003 -0.001 0.050 H1 C1 #1 H2 5 1 5 0 105.981 -2.855 0.003 -0.003 0.115 H2 C1 #1 H1 5 1 5 0 105.981 -2.855 0.003 -0.003 0.115 H1 C1 #1 H3 5 1 5 0 105.981 -2.855 0.003 -0.003 0.115 H3 C1 #1 H1 5 1 5 0 105.981 -2.855 0.003 -0.003 0.115 H2 C1 #1 H3 5 1 5 0 105.980 -2.856 0.003 -0.003 0.115 H3 C1 #1 H2 5 1 5 0 105.980 -2.856 0.003 -0.003 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2759 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.000 0.000 0.000 0.000 0.000 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: VINYL SULFIDE ANION 981051422 New Structure Name/Conformational Index: AN08A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SM C2 #2 C=C C3 #3 C=C H1 #4 HC H2 #5 HC H3 #6 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 72 C2 #2 2 C3 #3 2 H1 #4 5 H2 #5 5 H3 #6 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 -1.000 C2 #2 0.000 C3 #3 0.000 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 -0.950 C2 #2 -0.200 C3 #3 -0.300 H1 #4 0.150 H2 #5 0.150 H3 #6 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -14.52414 Bond Stretching 0.14048 Angle Bending 1.40610 Out-of-Plane Bending 0.00000 Stretch-Bend -0.30227 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 2.16468 vdW Attraction -1.02687 Net vdW 1.13781 Electrostatic -16.90627 RMS gradient = 2.37E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 C2 #2 72 2 0 1.719 1.700 0.019 0.105 4.179 C2 #2 C3 #3 2 2 0 1.339 1.333 0.006 0.022 9.505 C2 #2 H1 #4 2 5 0 1.089 1.083 0.006 0.012 5.170 C3 #3 H2 #5 2 5 0 1.084 1.083 0.001 0.001 5.170 C3 #3 H3 #6 2 5 0 1.082 1.083 -0.001 0.000 5.170 TOTAL BOND STRAIN ENERGY = 0.1405 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 C2 #2 C3 72 2 2 0 128.793 134.269 -5.476 0.526 0.770 S1 C2 #2 H1 72 2 5 0 115.158 122.009 -6.851 0.572 0.531 C3 C2 #2 H1 2 2 5 0 116.049 121.004 -4.955 0.298 0.535 C2 C3 #3 H2 2 2 5 0 120.474 121.004 -0.530 0.003 0.535 C2 C3 #3 H3 2 2 5 0 120.922 121.004 -0.082 0.000 0.535 H2 C3 #3 H3 5 2 5 0 118.604 119.523 -0.919 0.007 0.365 TOTAL ANGLE STRAIN ENERGY = 1.4061 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 C2 #2 C3 72 2 2 0 128.793 -5.476 0.019 -0.131 0.500 C3 C2 #2 S1 2 2 72 0 128.793 -5.476 0.006 -0.024 0.300 S1 C2 #2 H1 72 2 5 0 115.158 -6.851 0.019 -0.114 0.350 H1 C2 #2 S1 5 2 72 0 115.158 -6.851 0.006 -0.005 0.050 C3 C2 #2 H1 2 2 5 0 116.049 -4.955 0.006 -0.015 0.207 H1 C2 #2 C3 5 2 2 0 116.049 -4.955 0.006 -0.011 0.157 C2 C3 #3 H2 2 2 5 0 120.474 -0.530 0.006 -0.002 0.207 H2 C3 #3 C2 5 2 2 0 120.474 -0.530 0.001 0.000 0.157 C2 C3 #3 H3 2 2 5 0 120.922 -0.082 0.006 0.000 0.207 H3 C3 #3 C2 5 2 2 0 120.922 -0.082 -0.001 0.000 0.157 H2 C3 #3 H3 5 2 5 0 118.604 -0.919 0.001 0.000 0.140 H3 C3 #3 H2 5 2 5 0 118.604 -0.919 -0.001 0.000 0.140 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3023 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- S1 C2 C3 H1 #4 72 2 2 5 0.000 0.000 0.020 S1 C2 H1 C3 #3 72 2 5 2 0.000 0.000 0.020 C3 C2 H1 S1 #1 2 2 5 72 0.000 0.000 0.020 C2 C3 H2 H3 #6 2 2 5 5 0.000 0.000 0.006 C2 C3 H3 H2 #5 2 2 5 5 0.000 0.000 0.006 H2 C3 H3 C2 #2 5 2 5 2 0.000 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ S1 C2 #2 C3 #3 H2 72 2 2 5 0 0.000 0.000 0.000 12.000 0.000 S1 C2 #2 C3 #3 H3 72 2 2 5 0 180.000 0.000 0.000 12.000 0.000 H1 C2 #2 C3 #3 H2 5 2 2 5 0 180.000 0.000 0.000 12.000 0.000 H1 C2 #2 C3 #3 H3 5 2 2 5 0 0.000 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -15.768 1.138 2.165 -1.027 -16.906 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H2 #5 S1 #1 2.993 1.033 1.682 -0.650 -11.662 4.182 0.037 H2 #5 H1 #4 3.043 -0.021 0.016 -0.037 1.812 2.970 0.022 H3 #6 S1 #1 3.738 -0.004 0.151 -0.155 -9.368 4.182 0.037 H3 #6 H1 #4 2.373 0.131 0.316 -0.185 2.312 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: TETRAZOLE ANION 981051422 New Structure Name/Conformational Index: AN11A RING 1 HAS 1 SUBRINGS PI PAIR ON DICOORD N 1 SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL N1 #1 N5M N2 #2 N5M C3 #3 C5 N4 #4 N5M N3 #5 N5M H1 #6 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE N1 #1 76 N2 #2 76 C3 #3 78 N4 #4 76 N3 #5 76 H1 #6 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE N1 #1 -0.250 N2 #2 -0.250 C3 #3 0.000 N4 #4 -0.250 N3 #5 -0.250 H1 #6 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE N1 #1 -0.250 N2 #2 -0.588 C3 #3 0.525 N4 #4 -0.588 N3 #5 -0.250 H1 #6 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -5.70232 Bond Stretching 0.00486 Angle Bending 0.03016 Out-of-Plane Bending 0.00000 Stretch-Bend 0.00339 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.36808 vdW Attraction -0.29936 Net vdW 0.06873 Electrostatic -5.80946 RMS gradient = 4.71E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- N1 #1 N2 #2 76 76 0 1.355 1.357 -0.002 0.001 4.286 N1 #1 N3 #5 76 76 0 1.355 1.357 -0.002 0.002 4.286 N2 #2 C3 #3 76 78 0 1.346 1.345 0.001 0.001 6.824 C3 #3 N4 #4 78 76 0 1.346 1.345 0.001 0.001 6.824 C3 #3 H1 #6 78 5 0 1.079 1.080 -0.001 0.001 5.506 N4 #4 N3 #5 76 76 0 1.355 1.357 -0.002 0.001 4.286 TOTAL BOND STRAIN ENERGY = 0.0049 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N2 N1 #1 N3 76 76 76 0 109.414 109.889 -0.475 0.007 1.434 N1 N2 #2 C3 76 76 78 0 103.667 103.519 0.148 0.001 1.493 N2 C3 #3 N4 76 78 76 0 113.839 113.179 0.660 0.012 1.245 N2 C3 #3 H1 76 78 5 0 123.080 123.407 -0.327 0.001 0.584 N4 C3 #3 H1 76 78 5 0 123.081 123.407 -0.326 0.001 0.584 C3 N4 #4 N3 78 76 76 0 103.664 103.519 0.145 0.001 1.493 N1 N3 #5 N4 76 76 76 0 109.416 109.889 -0.473 0.007 1.434 TOTAL ANGLE STRAIN ENERGY = 0.0302 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N2 N1 #1 N3 76 76 76 0 109.414 -0.475 -0.002 0.001 0.300 N3 N1 #1 N2 76 76 76 0 109.414 -0.475 -0.002 0.001 0.300 N1 N2 #2 C3 76 76 78 0 103.667 0.148 -0.002 0.000 0.300 C3 N2 #2 N1 78 76 76 0 103.667 0.148 0.001 0.000 0.300 N2 C3 #3 N4 76 78 76 0 113.839 0.660 0.001 0.001 0.300 N4 C3 #3 N2 76 78 76 0 113.839 0.660 0.001 0.001 0.300 N2 C3 #3 H1 76 78 5 0 123.080 -0.327 0.001 0.000 0.300 H1 C3 #3 N2 5 78 76 0 123.080 -0.327 -0.001 0.000 0.100 N4 C3 #3 H1 76 78 5 0 123.081 -0.326 0.001 0.000 0.300 H1 C3 #3 N4 5 78 76 0 123.081 -0.326 -0.001 0.000 0.100 C3 N4 #4 N3 78 76 76 0 103.664 0.145 0.001 0.000 0.300 N3 N4 #4 C3 76 76 78 0 103.664 0.145 -0.002 0.000 0.300 N1 N3 #5 N4 76 76 76 0 109.416 -0.473 -0.002 0.001 0.300 N4 N3 #5 N1 76 76 76 0 109.416 -0.473 -0.002 0.001 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0034 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- N2 C3 N4 H1 #6 76 78 76 5 0.000 0.000 0.045 N2 C3 H1 N4 #4 76 78 5 76 0.000 0.000 0.045 N4 C3 H1 N2 #2 76 78 5 76 0.000 0.000 0.045 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ N1 N2 #2 C3 #3 N4 76 76 78 76 0 0.001 0.000 0.000 3.600 0.000 N1 N2 #2 C3 #3 H1 76 76 78 5 0 -179.995 0.000 0.000 3.600 0.000 N1 N3 #5 N4 #4 C3 76 76 76 78 0 -0.001 0.000 0.000 3.600 0.000 N2 N1 #1 N3 #5 N4 76 76 76 76 0 0.002 0.000 0.000 3.600 0.000 N2 C3 #3 N4 #4 N3 76 78 76 76 0 -0.001 0.000 0.000 3.600 0.000 C3 N2 #2 N1 #1 N3 78 76 76 76 0 -0.002 0.000 0.000 3.600 0.000 N3 N4 #4 C3 #3 H1 76 76 78 5 0 179.996 0.000 0.000 3.600 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -5.741 0.069 0.368 -0.299 -5.809 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #6 N1 #1 3.165 0.034 0.184 -0.150 -2.905 3.700 0.027 H1 #6 N3 #5 3.165 0.034 0.184 -0.150 -2.905 3.700 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DEPROTONATED VINYLAMINE ANION 981051422 New Structure Name/Conformational Index: AN12A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 C=C C2 #2 C=C N1 #3 NM H1 #4 HNM H2 #5 HC H3 #6 HC H4 #7 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 2 C2 #2 2 N1 #3 62 H1 #4 23 H2 #5 5 H3 #6 5 H4 #7 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 N1 #3 -1.000 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 H4 #7 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.350 C2 #2 -0.300 N1 #3 -0.950 H1 #4 0.150 H2 #5 0.150 H3 #6 0.150 H4 #7 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -15.08049 Bond Stretching 0.10170 Angle Bending 2.33637 Out-of-Plane Bending 0.00000 Stretch-Bend -0.19367 Bond Torsion Rotatable Bonds -2.17800 Ring Bonds 0.00000 Total Torsion -2.17800 Nonbonded vdW Repulsion 2.11223 vdW Attraction -1.11356 Net vdW 0.99867 Electrostatic -16.14555 RMS gradient = 4.21E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 2 2 0 1.339 1.333 0.006 0.025 9.505 C1 #1 N1 #3 2 62 0 1.345 1.336 0.009 0.037 7.105 C1 #1 H2 #5 2 5 0 1.093 1.083 0.010 0.038 5.170 C2 #2 H3 #6 2 5 0 1.084 1.083 0.001 0.000 5.170 C2 #2 H4 #7 2 5 0 1.081 1.083 -0.002 0.001 5.170 N1 #3 H1 #4 62 23 0 1.027 1.026 0.001 0.000 6.339 TOTAL BOND STRAIN ENERGY = 0.1017 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 2 2 62 0 127.941 135.269 -7.328 1.000 0.808 C2 C1 #1 H2 2 2 5 0 113.639 121.004 -7.365 0.669 0.535 N1 C1 #1 H2 62 2 5 0 118.421 125.344 -6.923 0.626 0.568 C1 C2 #2 H3 2 2 5 0 119.736 121.004 -1.268 0.019 0.535 C1 C2 #2 H4 2 2 5 0 121.299 121.004 0.295 0.001 0.535 H3 C2 #2 H4 5 2 5 0 118.965 119.523 -0.558 0.002 0.365 C1 N1 #3 H1 2 62 23 0 106.582 105.542 1.040 0.019 0.817 TOTAL ANGLE STRAIN ENERGY = 2.3364 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 N1 2 2 62 0 127.941 -7.328 0.006 -0.034 0.300 N1 C1 #1 C2 62 2 2 0 127.941 -7.328 0.009 -0.048 0.300 C2 C1 #1 H2 2 2 5 0 113.639 -7.365 0.006 -0.023 0.207 H2 C1 #1 C2 5 2 2 0 113.639 -7.365 0.010 -0.029 0.157 N1 C1 #1 H2 62 2 5 0 118.421 -6.923 0.009 -0.045 0.300 H2 C1 #1 N1 5 2 62 0 118.421 -6.923 0.010 -0.018 0.100 C1 C2 #2 H3 2 2 5 0 119.736 -1.268 0.006 -0.004 0.207 H3 C2 #2 C1 5 2 2 0 119.736 -1.268 0.001 -0.001 0.157 C1 C2 #2 H4 2 2 5 0 121.299 0.295 0.006 0.001 0.207 H4 C2 #2 C1 5 2 2 0 121.299 0.295 -0.002 0.000 0.157 H3 C2 #2 H4 5 2 5 0 118.965 -0.558 0.001 0.000 0.140 H4 C2 #2 H3 5 2 5 0 118.965 -0.558 -0.002 0.000 0.140 C1 N1 #3 H1 2 62 23 0 106.582 1.040 0.009 0.007 0.300 H1 N1 #3 C1 23 62 2 0 106.582 1.040 0.001 0.000 0.100 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1937 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 N1 H2 #5 2 2 62 5 0.000 0.000 0.020 C2 C1 H2 N1 #3 2 2 5 62 0.000 0.000 0.020 N1 C1 H2 C2 #2 62 2 5 2 0.000 0.000 0.020 C1 C2 H3 H4 #7 2 2 5 5 0.000 0.000 0.006 C1 C2 H4 H3 #6 2 2 5 5 0.000 0.000 0.006 H3 C2 H4 C1 #1 5 2 5 2 0.000 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C2 C1 #1 N1 #3 H1 2 2 62 23 0 -179.997 0.000 1.693 7.903 0.532 N1 C1 #1 C2 #2 H3 62 2 2 5 0 0.000 0.000 0.000 12.000 0.000 N1 C1 #1 C2 #2 H4 62 2 2 5 0 179.996 0.000 0.000 12.000 0.000 H1 N1 #3 C1 #1 H2 23 62 2 5 0 0.002 -2.178 -1.696 7.897 -0.482 H2 C1 #1 C2 #2 H3 5 2 2 5 0 -179.999 0.000 0.000 12.000 0.000 H2 C1 #1 C2 #2 H4 5 2 2 5 0 -0.003 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = -2.1780 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -17.325 0.999 2.112 -1.114 -16.146 -2.178 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #4 C2 #2 3.197 -0.025 0.069 -0.094 -3.452 3.403 0.031 H2 #5 H1 #4 2.158 0.217 0.441 -0.224 2.538 2.792 0.021 H3 #6 N1 #3 2.706 0.678 1.116 -0.437 -12.877 3.763 0.026 H3 #6 H2 #5 3.022 -0.021 0.017 -0.038 1.824 2.970 0.022 H4 #7 N1 #3 3.373 -0.005 0.101 -0.106 -10.368 3.763 0.026 H4 #7 H2 #5 2.341 0.165 0.367 -0.202 2.344 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CYCLOPROPYL FLUORIDE 981051422 New Structure Name/Conformational Index: HL11A RING 1 HAS 1 SUBRINGS SUBRING 1 IS A 3-MEMBERED RING ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL F1 #1 F C2 #2 CR3R C3 #3 CR3R C4 #4 CR3R H1 #5 HC H2 #6 HC H3 #7 HC H4 #8 HC H5 #9 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE F1 #1 11 C2 #2 22 C3 #3 22 C4 #4 22 H1 #5 5 H2 #6 5 H3 #7 5 H4 #8 5 H5 #9 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE F1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE F1 #1 -0.232 C2 #2 0.132 C3 #3 -0.200 C4 #4 -0.200 H1 #5 0.100 H2 #6 0.100 H3 #7 0.100 H4 #8 0.100 H5 #9 0.100 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 4.68133 Bond Stretching 0.04453 Angle Bending 0.47776 Out-of-Plane Bending 0.00000 Stretch-Bend -0.05274 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 4.90922 Total Torsion 4.90922 Nonbonded vdW Repulsion 1.01799 vdW Attraction -1.03270 Net vdW -0.01472 Electrostatic -0.68273 RMS gradient = 2.43E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- F1 #1 C2 #2 11 22 0 1.382 1.389 -0.007 0.020 5.296 C2 #2 C3 #3 22 22 0 1.495 1.499 -0.004 0.005 3.969 C2 #2 C4 #4 22 22 0 1.495 1.499 -0.004 0.005 3.969 C2 #2 H1 #5 22 5 0 1.079 1.082 -0.003 0.004 5.191 C3 #3 C4 #4 22 22 0 1.505 1.499 0.006 0.010 3.969 C3 #3 H2 #6 22 5 0 1.083 1.082 0.001 0.000 5.191 C3 #3 H3 #7 22 5 0 1.083 1.082 0.001 0.000 5.191 C4 #4 H4 #8 22 5 0 1.083 1.082 0.001 0.001 5.191 C4 #4 H5 #9 22 5 0 1.083 1.082 0.001 0.000 5.191 TOTAL BOND STRAIN ENERGY = 0.0445 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- F1 C2 #2 C3 11 22 22 0 117.216 116.086 1.130 0.030 1.062 F1 C2 #2 C4 11 22 22 0 117.214 116.086 1.128 0.029 1.062 F1 C2 #2 H1 11 22 5 0 111.664 108.296 3.368 0.188 0.776 C3 C2 #2 C4 22 22 22 3 60.442 60.000 0.442 0.001 0.171 C3 C2 #2 H1 22 22 5 0 120.832 117.875 2.957 0.109 0.583 C4 C2 #2 H1 22 22 5 0 120.833 117.875 2.958 0.110 0.583 C2 C3 #3 C4 22 22 22 3 59.780 60.000 -0.220 0.000 0.171 C2 C3 #3 H2 22 22 5 0 117.352 117.875 -0.523 0.004 0.583 C2 C3 #3 H3 22 22 5 0 117.836 117.875 -0.039 0.000 0.583 C4 C3 #3 H2 22 22 5 0 118.089 117.875 0.214 0.001 0.583 C4 C3 #3 H3 22 22 5 0 118.141 117.875 0.266 0.001 0.583 H2 C3 #3 H3 5 22 5 0 114.774 114.938 -0.164 0.000 0.242 C2 C4 #4 C3 22 22 22 3 59.778 60.000 -0.222 0.000 0.171 C2 C4 #4 H4 22 22 5 0 117.348 117.875 -0.527 0.004 0.583 C2 C4 #4 H5 22 22 5 0 117.837 117.875 -0.038 0.000 0.583 C3 C4 #4 H4 22 22 5 0 118.088 117.875 0.213 0.001 0.583 C3 C4 #4 H5 22 22 5 0 118.146 117.875 0.271 0.001 0.583 H4 C4 #4 H5 5 22 5 0 114.773 114.938 -0.165 0.000 0.242 TOTAL ANGLE STRAIN ENERGY = 0.4778 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- F1 C2 #2 C3 11 22 22 0 117.216 1.130 -0.007 -0.006 0.300 C3 C2 #2 F1 22 22 11 0 117.216 1.130 -0.004 -0.003 0.300 F1 C2 #2 C4 11 22 22 0 117.214 1.128 -0.007 -0.006 0.300 C4 C2 #2 F1 22 22 11 0 117.214 1.128 -0.004 -0.003 0.300 F1 C2 #2 H1 11 22 5 0 111.664 3.368 -0.007 -0.018 0.300 H1 C2 #2 F1 5 22 11 0 111.664 3.368 -0.003 -0.003 0.100 C3 C2 #2 H1 22 22 5 0 120.832 2.957 -0.004 -0.003 0.108 H1 C2 #2 C3 5 22 22 0 120.832 2.957 -0.003 -0.004 0.181 C4 C2 #2 H1 22 22 5 0 120.833 2.958 -0.004 -0.003 0.108 H1 C2 #2 C4 5 22 22 0 120.833 2.958 -0.003 -0.004 0.181 C2 C3 #3 H2 22 22 5 0 117.352 -0.523 -0.004 0.001 0.108 H2 C3 #3 C2 5 22 22 0 117.352 -0.523 0.001 0.000 0.181 C2 C3 #3 H3 22 22 5 0 117.836 -0.039 -0.004 0.000 0.108 H3 C3 #3 C2 5 22 22 0 117.836 -0.039 0.001 0.000 0.181 C4 C3 #3 H2 22 22 5 0 118.089 0.214 0.006 0.000 0.108 H2 C3 #3 C4 5 22 22 0 118.089 0.214 0.001 0.000 0.181 C4 C3 #3 H3 22 22 5 0 118.141 0.266 0.006 0.000 0.108 H3 C3 #3 C4 5 22 22 0 118.141 0.266 0.001 0.000 0.181 H2 C3 #3 H3 5 22 5 0 114.774 -0.164 0.001 0.000 0.254 H3 C3 #3 H2 5 22 5 0 114.774 -0.164 0.001 0.000 0.254 C2 C4 #4 H4 22 22 5 0 117.348 -0.527 -0.004 0.001 0.108 H4 C4 #4 C2 5 22 22 0 117.348 -0.527 0.001 0.000 0.181 C2 C4 #4 H5 22 22 5 0 117.837 -0.038 -0.004 0.000 0.108 H5 C4 #4 C2 5 22 22 0 117.837 -0.038 0.001 0.000 0.181 C3 C4 #4 H4 22 22 5 0 118.088 0.213 0.006 0.000 0.108 H4 C4 #4 C3 5 22 22 0 118.088 0.213 0.001 0.000 0.181 C3 C4 #4 H5 22 22 5 0 118.146 0.271 0.006 0.000 0.108 H5 C4 #4 C3 5 22 22 0 118.146 0.271 0.001 0.000 0.181 H4 C4 #4 H5 5 22 5 0 114.773 -0.165 0.001 0.000 0.254 H5 C4 #4 H4 5 22 5 0 114.773 -0.165 0.001 0.000 0.254 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0527 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ F1 C2 #2 C3 #3 C4 11 22 22 22 0 -107.430 0.211 0.000 0.000 0.236 F1 C2 #2 C3 #3 H2 11 22 22 5 0 0.760 0.236 0.000 0.000 0.236 F1 C2 #2 C3 #3 H3 11 22 22 5 0 144.531 0.151 0.000 0.000 0.236 F1 C2 #2 C4 #4 C3 11 22 22 22 0 107.433 0.211 0.000 0.000 0.236 F1 C2 #2 C4 #4 H4 11 22 22 5 0 -0.757 0.236 0.000 0.000 0.236 F1 C2 #2 C4 #4 H5 11 22 22 5 0 -144.522 0.151 0.000 0.000 0.236 C2 C3 #3 C4 #4 H4 22 22 22 5 0 106.962 0.210 0.000 0.000 0.236 C2 C3 #3 C4 #4 H5 22 22 22 5 0 -107.532 0.212 0.000 0.000 0.236 C2 C4 #4 C3 #3 H2 22 22 22 5 0 -106.967 0.210 0.000 0.000 0.236 C2 C4 #4 C3 #3 H3 22 22 22 5 0 107.533 0.212 0.000 0.000 0.236 C3 C2 #2 C4 #4 H4 22 22 22 5 0 -108.190 0.214 0.000 0.000 0.236 C3 C2 #2 C4 #4 H5 22 22 22 5 0 108.045 0.214 0.000 0.000 0.236 C3 C4 #4 C2 #2 H1 22 22 22 5 0 -110.345 0.221 0.000 0.000 0.236 C4 C2 #2 C3 #3 H2 22 22 22 5 0 108.190 0.214 0.000 0.000 0.236 C4 C2 #2 C3 #3 H3 22 22 22 5 0 -108.040 0.214 0.000 0.000 0.236 C4 C3 #3 C2 #2 H1 22 22 22 5 0 110.347 0.221 0.000 0.000 0.236 H1 C2 #2 C3 #3 H2 5 22 22 5 0 -141.463 0.169 0.000 0.000 0.236 H1 C2 #2 C3 #3 H3 5 22 22 5 0 2.307 0.235 0.000 0.000 0.236 H1 C2 #2 C4 #4 H4 5 22 22 5 0 141.464 0.169 0.000 0.000 0.236 H1 C2 #2 C4 #4 H5 5 22 22 5 0 -2.301 0.235 0.000 0.000 0.236 H2 C3 #3 C4 #4 H4 5 22 22 5 0 -0.005 0.236 0.000 0.000 0.236 H2 C3 #3 C4 #4 H5 5 22 22 5 0 145.501 0.146 0.000 0.000 0.236 H3 C3 #3 C4 #4 H4 5 22 22 5 0 -145.505 0.146 0.000 0.000 0.236 H3 C3 #3 C4 #4 H5 5 22 22 5 0 0.002 0.236 0.000 0.000 0.236 TOTAL TORSION STRAIN ENERGY = 4.9092 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -0.697 -0.015 1.018 -1.033 -0.683 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H2 #6 F1 #1 2.638 0.005 0.182 -0.177 -2.147 2.981 0.040 H2 #6 H1 #5 3.108 -0.020 0.012 -0.032 0.789 2.970 0.022 H3 #7 H1 #5 2.554 0.023 0.138 -0.115 0.956 2.970 0.022 H4 #8 F1 #1 2.638 0.005 0.182 -0.177 -2.147 2.981 0.040 H4 #8 H1 #5 3.108 -0.020 0.012 -0.032 0.789 2.970 0.022 H4 #8 H2 #6 2.525 0.033 0.157 -0.124 0.967 2.970 0.022 H4 #8 H3 #7 3.116 -0.020 0.012 -0.032 0.787 2.970 0.022 H5 #9 H1 #5 2.554 0.023 0.138 -0.115 0.956 2.970 0.022 H5 #9 H2 #6 3.116 -0.020 0.012 -0.032 0.787 2.970 0.022 H5 #9 H3 #7 2.526 0.033 0.156 -0.124 0.967 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: VINYL FLUORIDE 981051422 New Structure Name/Conformational Index: HL13A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL F1 #1 F C2 #2 C=C C3 #3 C=C H1 #4 HC H2 #5 HC H3 #6 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE F1 #1 11 C2 #2 2 C3 #3 2 H1 #4 5 H2 #5 5 H3 #6 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE F1 #1 0.000 C2 #2 0.000 C3 #3 0.000 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE F1 #1 -0.149 C2 #2 -0.001 C3 #3 -0.300 H1 #4 0.150 H2 #5 0.150 H3 #6 0.150 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.88660 Bond Stretching 0.02140 Angle Bending 0.74024 Out-of-Plane Bending 0.00000 Stretch-Bend -0.04460 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.39697 vdW Attraction -0.39153 Net vdW 0.00543 Electrostatic 0.16412 RMS gradient = 2.70E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- F1 #1 C2 #2 11 2 0 1.345 1.350 -0.005 0.013 6.283 C2 #2 C3 #3 2 2 0 1.330 1.333 -0.003 0.005 9.505 C2 #2 H1 #4 2 5 0 1.080 1.083 -0.003 0.003 5.170 C3 #3 H2 #5 2 5 0 1.084 1.083 0.001 0.001 5.170 C3 #3 H3 #6 2 5 0 1.084 1.083 0.001 0.000 5.170 TOTAL BOND STRAIN ENERGY = 0.0214 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- F1 C2 #2 C3 11 2 2 0 121.371 119.100 2.271 0.121 1.089 F1 C2 #2 H1 11 2 5 0 111.567 108.186 3.381 0.194 0.795 C3 C2 #2 H1 2 2 5 0 127.062 121.004 6.058 0.412 0.535 C2 C3 #3 H2 2 2 5 0 120.386 121.004 -0.618 0.005 0.535 C2 C3 #3 H3 2 2 5 0 121.074 121.004 0.070 0.000 0.535 H2 C3 #3 H3 5 2 5 0 118.541 119.523 -0.982 0.008 0.365 TOTAL ANGLE STRAIN ENERGY = 0.7402 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- F1 C2 #2 C3 11 2 2 0 121.371 2.271 -0.005 -0.009 0.300 C3 C2 #2 F1 2 2 11 0 121.371 2.271 -0.003 -0.005 0.300 F1 C2 #2 H1 11 2 5 0 111.567 3.381 -0.005 -0.014 0.300 H1 C2 #2 F1 5 2 11 0 111.567 3.381 -0.003 -0.002 0.100 C3 C2 #2 H1 2 2 5 0 127.062 6.058 -0.003 -0.008 0.207 H1 C2 #2 C3 5 2 2 0 127.062 6.058 -0.003 -0.006 0.157 C2 C3 #3 H2 2 2 5 0 120.386 -0.618 -0.003 0.001 0.207 H2 C3 #3 C2 5 2 2 0 120.386 -0.618 0.001 0.000 0.157 C2 C3 #3 H3 2 2 5 0 121.074 0.070 -0.003 0.000 0.207 H3 C3 #3 C2 5 2 2 0 121.074 0.070 0.001 0.000 0.157 H2 C3 #3 H3 5 2 5 0 118.541 -0.982 0.001 0.000 0.140 H3 C3 #3 H2 5 2 5 0 118.541 -0.982 0.001 0.000 0.140 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0446 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- F1 C2 C3 H1 #4 11 2 2 5 0.000 0.000 0.020 F1 C2 H1 C3 #3 11 2 5 2 0.000 0.000 0.020 C3 C2 H1 F1 #1 2 2 5 11 0.000 0.000 0.020 C2 C3 H2 H3 #6 2 2 5 5 0.000 0.000 0.006 C2 C3 H3 H2 #5 2 2 5 5 0.000 0.000 0.006 H2 C3 H3 C2 #2 5 2 5 2 0.000 0.000 0.006 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ F1 C2 #2 C3 #3 H2 11 2 2 5 0 -0.006 0.000 0.000 12.000 0.000 F1 C2 #2 C3 #3 H3 11 2 2 5 0 179.999 0.000 0.000 12.000 0.000 H1 C2 #2 C3 #3 H2 5 2 2 5 0 -179.999 0.000 0.000 12.000 0.000 H1 C2 #2 C3 #3 H3 5 2 2 5 0 0.006 0.000 0.000 12.000 0.000 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.170 0.005 0.397 -0.392 0.164 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H2 #5 F1 #1 2.588 0.028 0.229 -0.201 -2.117 2.981 0.040 H2 #5 H1 #4 3.103 -0.020 0.012 -0.032 1.777 2.970 0.022 H3 #6 H1 #4 2.542 0.027 0.146 -0.119 2.162 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: NITROSOMETHANE 981051422 New Structure Name/Conformational Index: NO03A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR N1 #2 N=O O1 #3 O=N H1 #4 HC H2 #5 HC H3 #6 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 N1 #2 46 O1 #3 7 H1 #4 5 H2 #5 5 H3 #6 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 N1 #2 0.000 O1 #3 0.000 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.333 N1 #2 -0.171 O1 #3 -0.162 H1 #4 0.000 H2 #5 0.000 H3 #6 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -0.17492 Bond Stretching 0.00193 Angle Bending 0.42824 Out-of-Plane Bending 0.00000 Stretch-Bend -0.00644 Bond Torsion Rotatable Bonds -1.61973 Ring Bonds 0.00000 Total Torsion -1.61973 Nonbonded vdW Repulsion 1.94384 vdW Attraction -0.92276 Net vdW 1.02108 Electrostatic 0.00000 RMS gradient = 3.99E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 N1 #2 1 46 0 1.481 1.482 -0.001 0.000 3.813 C1 #1 H1 #4 1 5 0 1.092 1.093 -0.001 0.001 4.766 C1 #1 H2 #5 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #1 H3 #6 1 5 0 1.092 1.093 -0.001 0.000 4.766 N1 #2 O1 #3 46 7 0 1.236 1.235 0.001 0.001 9.329 TOTAL BOND STRAIN ENERGY = 0.0019 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C1 #1 H1 46 1 5 0 107.745 106.735 1.010 0.016 0.719 N1 C1 #1 H2 46 1 5 0 110.772 106.735 4.037 0.250 0.719 N1 C1 #1 H3 46 1 5 0 107.738 106.735 1.003 0.016 0.719 H1 C1 #1 H2 5 1 5 0 110.204 108.836 1.368 0.021 0.516 H1 C1 #1 H3 5 1 5 0 110.119 108.836 1.283 0.018 0.516 H2 C1 #1 H3 5 1 5 0 110.201 108.836 1.365 0.021 0.516 C1 N1 #2 O1 1 46 7 0 112.158 110.492 1.666 0.087 1.440 TOTAL ANGLE STRAIN ENERGY = 0.4282 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C1 #1 H1 46 1 5 0 107.745 1.010 -0.001 -0.001 0.300 H1 C1 #1 N1 5 1 46 0 107.745 1.010 -0.001 0.000 0.100 N1 C1 #1 H2 46 1 5 0 110.772 4.037 -0.001 -0.002 0.300 H2 C1 #1 N1 5 1 46 0 110.772 4.037 0.000 0.000 0.100 N1 C1 #1 H3 46 1 5 0 107.738 1.003 -0.001 -0.001 0.300 H3 C1 #1 N1 5 1 46 0 107.738 1.003 -0.001 0.000 0.100 H1 C1 #1 H2 5 1 5 0 110.204 1.368 -0.001 0.000 0.115 H2 C1 #1 H1 5 1 5 0 110.204 1.368 0.000 0.000 0.115 H1 C1 #1 H3 5 1 5 0 110.119 1.283 -0.001 0.000 0.115 H3 C1 #1 H1 5 1 5 0 110.119 1.283 -0.001 0.000 0.115 H2 C1 #1 H3 5 1 5 0 110.201 1.365 0.000 0.000 0.115 H3 C1 #1 H2 5 1 5 0 110.201 1.365 -0.001 0.000 0.115 C1 N1 #2 O1 1 46 7 0 112.158 1.666 -0.001 -0.001 0.300 O1 N1 #2 C1 7 46 1 0 112.158 1.666 0.001 0.001 0.300 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0064 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O1 N1 #2 C1 #1 H1 7 46 1 5 0 -120.604 -0.540 0.000 0.000 -0.540 O1 N1 #2 C1 #1 H2 7 46 1 5 0 0.007 -0.540 0.000 0.000 -0.540 O1 N1 #2 C1 #1 H3 7 46 1 5 0 120.610 -0.540 0.000 0.000 -0.540 TOTAL TORSION STRAIN ENERGY = -1.6197 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -0.599 1.021 1.944 -0.923 0.000 -1.620 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #4 O1 #3 2.967 -0.012 0.127 -0.139 0.000 3.280 0.036 H2 #5 O1 #3 2.338 1.046 1.691 -0.645 0.000 3.280 0.036 H3 #6 O1 #3 2.967 -0.013 0.127 -0.139 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: DIMETHYLDIAZOMETHANE 981051422 New Structure Name/Conformational Index: NX02A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 C=N N2 #3 =N= N1 #4 NAZT C5 #5 CR H1 #6 HC H2 #7 HC H3 #8 HC H4 #9 HC H5 #10 HC H6 #11 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 3 N2 #3 53 N1 #4 47 C5 #5 1 H1 #6 5 H2 #7 5 H3 #8 5 H4 #9 5 H5 #10 5 H6 #11 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 N2 #3 0.000 N1 #4 0.000 C5 #5 0.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.061 C2 #2 -0.109 N2 #3 0.357 N1 #4 -0.370 C5 #5 0.061 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 1.89613 Bond Stretching 0.00073 Angle Bending 1.35305 Out-of-Plane Bending 0.00000 Stretch-Bend -0.00922 Bond Torsion Rotatable Bonds 1.52133 Ring Bonds 0.00000 Total Torsion 1.52133 Nonbonded vdW Repulsion 6.12476 vdW Attraction -3.87647 Net vdW 2.24829 Electrostatic -3.21806 RMS gradient = 1.69E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 3 0 1.492 1.492 0.000 0.000 4.190 C1 #1 H1 #6 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #1 H2 #7 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #1 H3 #8 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #2 N2 #3 3 53 0 1.319 1.320 -0.001 0.000 7.637 C2 #2 C5 #5 3 1 0 1.492 1.492 0.000 0.000 4.190 N2 #3 N1 #4 53 47 0 1.140 1.140 0.000 0.000 12.192 C5 #5 H4 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #5 H5 #10 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #5 H6 #11 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.0007 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 H1 3 1 5 0 109.238 108.385 0.853 0.010 0.650 C2 C1 #1 H2 3 1 5 0 111.229 108.385 2.844 0.113 0.650 C2 C1 #1 H3 3 1 5 0 109.240 108.385 0.855 0.010 0.650 H1 C1 #1 H2 5 1 5 0 109.090 108.836 0.254 0.001 0.516 H1 C1 #1 H3 5 1 5 0 108.917 108.836 0.081 0.000 0.516 H2 C1 #1 H3 5 1 5 0 109.091 108.836 0.255 0.001 0.516 C1 C2 #2 N2 1 3 53 0 119.245 115.065 4.180 0.391 1.052 C1 C2 #2 C5 1 3 1 0 121.515 118.016 3.499 0.301 1.151 N2 C2 #2 C5 53 3 1 0 119.240 115.065 4.175 0.390 1.052 C2 N2 #3 N1 3 53 47 0 179.994 180.000 -0.006 0.000 0.574 C2 C5 #5 H4 3 1 5 0 109.243 108.385 0.858 0.010 0.650 C2 C5 #5 H5 3 1 5 0 111.227 108.385 2.842 0.113 0.650 C2 C5 #5 H6 3 1 5 0 109.237 108.385 0.852 0.010 0.650 H4 C5 #5 H5 5 1 5 0 109.090 108.836 0.254 0.001 0.516 H4 C5 #5 H6 5 1 5 0 108.921 108.836 0.085 0.000 0.516 H5 C5 #5 H6 5 1 5 0 109.088 108.836 0.252 0.001 0.516 TOTAL ANGLE STRAIN ENERGY = 1.3531 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 H1 3 1 5 0 109.238 0.853 0.000 0.000 0.157 H1 C1 #1 C2 5 1 3 0 109.238 0.853 0.000 0.000 0.115 C2 C1 #1 H2 3 1 5 0 111.229 2.844 0.000 0.000 0.157 H2 C1 #1 C2 5 1 3 0 111.229 2.844 0.000 0.000 0.115 C2 C1 #1 H3 3 1 5 0 109.240 0.855 0.000 0.000 0.157 H3 C1 #1 C2 5 1 3 0 109.240 0.855 0.000 0.000 0.115 H1 C1 #1 H2 5 1 5 0 109.090 0.254 0.000 0.000 0.115 H2 C1 #1 H1 5 1 5 0 109.090 0.254 0.000 0.000 0.115 H1 C1 #1 H3 5 1 5 0 108.917 0.081 0.000 0.000 0.115 H3 C1 #1 H1 5 1 5 0 108.917 0.081 0.000 0.000 0.115 H2 C1 #1 H3 5 1 5 0 109.091 0.255 0.000 0.000 0.115 H3 C1 #1 H2 5 1 5 0 109.091 0.255 0.000 0.000 0.115 C1 C2 #2 N2 1 3 53 0 119.245 4.180 0.000 -0.001 0.300 N2 C2 #2 C1 53 3 1 0 119.245 4.180 -0.001 -0.003 0.300 C1 C2 #2 C5 1 3 1 0 121.515 3.499 0.000 -0.001 0.358 C5 C2 #2 C1 1 3 1 0 121.515 3.499 0.000 -0.001 0.358 N2 C2 #2 C5 53 3 1 0 119.240 4.175 -0.001 -0.003 0.300 C5 C2 #2 N2 1 3 53 0 119.240 4.175 0.000 -0.001 0.300 C2 C5 #5 H4 3 1 5 0 109.243 0.858 0.000 0.000 0.157 H4 C5 #5 C2 5 1 3 0 109.243 0.858 0.000 0.000 0.115 C2 C5 #5 H5 3 1 5 0 111.227 2.842 0.000 0.000 0.157 H5 C5 #5 C2 5 1 3 0 111.227 2.842 0.000 0.000 0.115 C2 C5 #5 H6 3 1 5 0 109.237 0.852 0.000 0.000 0.157 H6 C5 #5 C2 5 1 3 0 109.237 0.852 0.000 0.000 0.115 H4 C5 #5 H5 5 1 5 0 109.090 0.254 0.000 0.000 0.115 H5 C5 #5 H4 5 1 5 0 109.090 0.254 0.000 0.000 0.115 H4 C5 #5 H6 5 1 5 0 108.921 0.085 0.000 0.000 0.115 H6 C5 #5 H4 5 1 5 0 108.921 0.085 0.000 0.000 0.115 H5 C5 #5 H6 5 1 5 0 109.088 0.252 0.000 0.000 0.115 H6 C5 #5 H5 5 1 5 0 109.088 0.252 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0092 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 N2 C5 #5 1 3 53 1 0.000 0.000 0.130 C1 C2 C5 N2 #3 1 3 1 53 0.000 0.000 0.130 N2 C2 C5 C1 #1 53 3 1 1 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C5 #5 H4 1 3 1 5 0 59.520 0.008 -0.073 0.085 0.531 C1 C2 #2 C5 #5 H5 1 3 1 5 0 179.999 0.000 -0.073 0.085 0.531 C1 C2 #2 C5 #5 H6 1 3 1 5 0 -59.530 0.008 -0.073 0.085 0.531 N2 C2 #2 C1 #1 H1 53 3 1 5 0 -120.482 0.372 0.000 0.501 0.000 N2 C2 #2 C1 #1 H2 53 3 1 5 0 -0.005 0.000 0.000 0.501 0.000 N2 C2 #2 C1 #1 H3 53 3 1 5 0 120.473 0.372 0.000 0.501 0.000 N2 C2 #2 C5 #5 H4 53 3 1 5 0 -120.471 0.372 0.000 0.501 0.000 N2 C2 #2 C5 #5 H5 53 3 1 5 0 0.008 0.000 0.000 0.501 0.000 N2 C2 #2 C5 #5 H6 53 3 1 5 0 120.479 0.372 0.000 0.501 0.000 C5 C2 #2 C1 #1 H1 1 3 1 5 0 59.527 0.008 -0.073 0.085 0.531 C5 C2 #2 C1 #1 H2 1 3 1 5 0 -179.996 0.000 -0.073 0.085 0.531 C5 C2 #2 C1 #1 H3 1 3 1 5 0 -59.518 0.008 -0.073 0.085 0.531 TOTAL TORSION STRAIN ENERGY = 1.5213 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.552 2.248 6.125 -3.876 -3.218 1.521 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS N1 #4 C1 #1 3.444 0.020 0.341 -0.322 -1.609 3.914 0.070 C5 #5 N1 #4 3.444 0.020 0.341 -0.322 -1.609 3.914 0.070 H1 #6 N2 #3 3.135 0.008 0.145 -0.137 0.000 3.563 0.030 H1 #6 C5 #5 2.877 0.169 0.409 -0.240 0.000 3.599 0.028 H2 #7 N2 #3 2.535 0.877 1.412 -0.536 0.000 3.563 0.030 H2 #7 N1 #4 3.288 -0.019 0.081 -0.100 0.000 3.563 0.030 H2 #7 C5 #5 3.516 -0.028 0.038 -0.065 0.000 3.599 0.028 H3 #8 N2 #3 3.135 0.008 0.145 -0.137 0.000 3.563 0.030 H3 #8 C5 #5 2.877 0.169 0.409 -0.240 0.000 3.599 0.028 H4 #9 C1 #1 2.877 0.169 0.409 -0.240 0.000 3.599 0.028 H4 #9 N2 #3 3.135 0.008 0.145 -0.137 0.000 3.563 0.030 H4 #9 H3 #8 2.720 -0.012 0.065 -0.076 0.000 2.970 0.022 H5 #10 C1 #1 3.516 -0.028 0.038 -0.065 0.000 3.599 0.028 H5 #10 N2 #3 2.535 0.877 1.413 -0.536 0.000 3.563 0.030 H5 #10 N1 #4 3.288 -0.019 0.081 -0.100 0.000 3.563 0.030 H6 #11 C1 #1 2.877 0.169 0.409 -0.240 0.000 3.599 0.028 H6 #11 N2 #3 3.135 0.008 0.145 -0.137 0.000 3.563 0.030 H6 #11 H1 #6 2.720 -0.012 0.065 -0.076 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: PROTONATED ACETONE 981051422 New Structure Name/Conformational Index: OC02A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 C=OR O1 #3 O=+ C4 #4 CR H1 #5 HO=+ H2 #6 HC H3 #7 HC H4 #8 HC H5 #9 HC H6 #10 HC H7 #11 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 3 O1 #3 51 C4 #4 1 H1 #5 52 H2 #6 5 H3 #7 5 H4 #8 5 H5 #9 5 H6 #10 5 H7 #11 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 O1 #3 1.000 C4 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 H6 #10 0.000 H7 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.061 C2 #2 0.828 O1 #3 -0.450 C4 #4 0.061 H1 #5 0.500 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 H6 #10 0.000 H7 #11 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 14.28224 Bond Stretching 0.00186 Angle Bending 0.98959 Out-of-Plane Bending 0.00000 Stretch-Bend 0.01056 Bond Torsion Rotatable Bonds 6.70587 Ring Bonds 0.00000 Total Torsion 6.70587 Nonbonded vdW Repulsion 4.19365 vdW Attraction -2.91509 Net vdW 1.27856 Electrostatic 5.29581 RMS gradient = 2.66E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 3 0 1.494 1.492 0.002 0.001 4.190 C1 #1 H2 #6 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #1 H3 #7 1 5 0 1.092 1.093 -0.001 0.001 4.766 C1 #1 H4 #8 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #2 O1 #3 3 51 0 1.290 1.290 0.000 0.000 8.562 C2 #2 C4 #4 3 1 0 1.492 1.492 0.000 0.000 4.190 O1 #3 H1 #5 51 52 0 0.988 0.987 0.001 0.000 7.100 C4 #4 H5 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #4 H6 #10 1 5 0 1.092 1.093 -0.001 0.000 4.766 C4 #4 H7 #11 1 5 0 1.093 1.093 0.000 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.0019 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 H2 3 1 5 0 109.215 108.385 0.830 0.010 0.650 C2 C1 #1 H3 3 1 5 0 110.594 108.385 2.209 0.068 0.650 C2 C1 #1 H4 3 1 5 0 109.211 108.385 0.826 0.010 0.650 H2 C1 #1 H3 5 1 5 0 109.580 108.836 0.744 0.006 0.516 H2 C1 #1 H4 5 1 5 0 108.631 108.836 -0.205 0.000 0.516 H3 C1 #1 H4 5 1 5 0 109.578 108.836 0.742 0.006 0.516 C1 C2 #2 O1 1 3 51 0 120.675 116.573 4.102 0.416 1.160 C1 C2 #2 C4 1 3 1 0 120.863 118.016 2.847 0.200 1.151 O1 C2 #2 C4 51 3 1 0 118.462 116.573 1.889 0.090 1.160 C2 O1 #3 H1 3 51 52 0 113.688 111.360 2.328 0.107 0.913 C2 C4 #4 H5 3 1 5 0 109.342 108.385 0.957 0.013 0.650 C2 C4 #4 H6 3 1 5 0 109.903 108.385 1.518 0.033 0.650 C2 C4 #4 H7 3 1 5 0 109.339 108.385 0.954 0.013 0.650 H5 C4 #4 H6 5 1 5 0 109.730 108.836 0.894 0.009 0.516 H5 C4 #4 H7 5 1 5 0 108.772 108.836 -0.064 0.000 0.516 H6 C4 #4 H7 5 1 5 0 109.733 108.836 0.897 0.009 0.516 TOTAL ANGLE STRAIN ENERGY = 0.9896 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 H2 3 1 5 0 109.215 0.830 0.002 0.001 0.157 H2 C1 #1 C2 5 1 3 0 109.215 0.830 0.000 0.000 0.115 C2 C1 #1 H3 3 1 5 0 110.594 2.209 0.002 0.001 0.157 H3 C1 #1 C2 5 1 3 0 110.594 2.209 -0.001 -0.001 0.115 C2 C1 #1 H4 3 1 5 0 109.211 0.826 0.002 0.001 0.157 H4 C1 #1 C2 5 1 3 0 109.211 0.826 0.000 0.000 0.115 H2 C1 #1 H3 5 1 5 0 109.580 0.744 0.000 0.000 0.115 H3 C1 #1 H2 5 1 5 0 109.580 0.744 -0.001 0.000 0.115 H2 C1 #1 H4 5 1 5 0 108.631 -0.205 0.000 0.000 0.115 H4 C1 #1 H2 5 1 5 0 108.631 -0.205 0.000 0.000 0.115 H3 C1 #1 H4 5 1 5 0 109.578 0.742 -0.001 0.000 0.115 H4 C1 #1 H3 5 1 5 0 109.578 0.742 0.000 0.000 0.115 C1 C2 #2 O1 1 3 51 0 120.675 4.102 0.002 0.005 0.300 O1 C2 #2 C1 51 3 1 0 120.675 4.102 0.000 0.000 0.300 C1 C2 #2 C4 1 3 1 0 120.863 2.847 0.002 0.004 0.358 C4 C2 #2 C1 1 3 1 0 120.863 2.847 0.000 0.000 0.358 O1 C2 #2 C4 51 3 1 0 118.462 1.889 0.000 0.000 0.300 C4 C2 #2 O1 1 3 51 0 118.462 1.889 0.000 0.000 0.300 C2 O1 #3 H1 3 51 52 0 113.688 2.328 0.000 0.000 0.300 H1 O1 #3 C2 52 51 3 0 113.688 2.328 0.001 0.000 0.100 C2 C4 #4 H5 3 1 5 0 109.342 0.957 0.000 0.000 0.157 H5 C4 #4 C2 5 1 3 0 109.342 0.957 0.000 0.000 0.115 C2 C4 #4 H6 3 1 5 0 109.903 1.518 0.000 0.000 0.157 H6 C4 #4 C2 5 1 3 0 109.903 1.518 -0.001 0.000 0.115 C2 C4 #4 H7 3 1 5 0 109.339 0.954 0.000 0.000 0.157 H7 C4 #4 C2 5 1 3 0 109.339 0.954 0.000 0.000 0.115 H5 C4 #4 H6 5 1 5 0 109.730 0.894 0.000 0.000 0.115 H6 C4 #4 H5 5 1 5 0 109.730 0.894 -0.001 0.000 0.115 H5 C4 #4 H7 5 1 5 0 108.772 -0.064 0.000 0.000 0.115 H7 C4 #4 H5 5 1 5 0 108.772 -0.064 0.000 0.000 0.115 H6 C4 #4 H7 5 1 5 0 109.733 0.897 -0.001 0.000 0.115 H7 C4 #4 H6 5 1 5 0 109.733 0.897 0.000 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0106 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 O1 C4 #4 1 3 51 1 0.000 0.000 0.146 C1 C2 C4 O1 #3 1 3 1 51 0.000 0.000 0.146 O1 C2 C4 C1 #1 51 3 1 1 0.000 0.000 0.146 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 O1 #3 H1 1 3 51 52 0 0.003 0.000 0.000 13.549 0.000 C1 C2 #2 C4 #4 H5 1 3 1 5 0 59.494 0.008 -0.073 0.085 0.531 C1 C2 #2 C4 #4 H6 1 3 1 5 0 179.998 0.000 -0.073 0.085 0.531 C1 C2 #2 C4 #4 H7 1 3 1 5 0 -59.496 0.008 -0.073 0.085 0.531 O1 C2 #2 C1 #1 H2 51 3 1 5 0 -120.668 1.491 0.000 1.543 0.350 O1 C2 #2 C1 #1 H3 51 3 1 5 0 0.001 0.350 0.000 1.543 0.350 O1 C2 #2 C1 #1 H4 51 3 1 5 0 120.665 1.492 0.000 1.543 0.350 O1 C2 #2 C4 #4 H5 51 3 1 5 0 -120.503 1.495 0.000 1.543 0.350 O1 C2 #2 C4 #4 H6 51 3 1 5 0 0.001 0.350 0.000 1.543 0.350 O1 C2 #2 C4 #4 H7 51 3 1 5 0 120.507 1.495 0.000 1.543 0.350 C4 C2 #2 C1 #1 H2 1 3 1 5 0 59.334 0.008 -0.073 0.085 0.531 C4 C2 #2 C1 #1 H3 1 3 1 5 0 -179.996 0.000 -0.073 0.085 0.531 C4 C2 #2 C1 #1 H4 1 3 1 5 0 -59.332 0.008 -0.073 0.085 0.531 C4 C2 #2 O1 #3 H1 1 3 51 52 0 -179.999 0.000 0.000 13.549 0.000 TOTAL TORSION STRAIN ENERGY = 6.7059 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 13.280 1.279 4.194 -2.915 5.296 6.706 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #5 C1 #1 2.478 0.459 0.862 -0.403 3.005 3.276 0.033 H1 #5 C4 #4 3.265 -0.033 0.034 -0.068 2.291 3.276 0.033 H2 #6 O1 #3 3.126 -0.038 0.027 -0.065 0.000 3.035 0.039 H2 #6 C4 #4 2.866 0.180 0.426 -0.246 0.000 3.599 0.028 H3 #7 O1 #3 2.537 0.096 0.347 -0.252 0.000 3.035 0.039 H3 #7 C4 #4 3.505 -0.027 0.039 -0.067 0.000 3.599 0.028 H3 #7 H1 #5 2.153 0.224 0.452 -0.228 0.000 2.792 0.021 H4 #8 O1 #3 3.126 -0.038 0.027 -0.065 0.000 3.035 0.039 H4 #8 C4 #4 2.866 0.180 0.426 -0.246 0.000 3.599 0.028 H5 #9 C1 #1 2.869 0.177 0.422 -0.245 0.000 3.599 0.028 H5 #9 O1 #3 3.104 -0.038 0.029 -0.068 0.000 3.035 0.039 H5 #9 H4 #8 2.706 -0.010 0.069 -0.079 0.000 2.970 0.022 H6 #10 C1 #1 3.500 -0.027 0.040 -0.067 0.000 3.599 0.028 H6 #10 O1 #3 2.481 0.156 0.447 -0.291 0.000 3.035 0.039 H7 #11 C1 #1 2.869 0.177 0.422 -0.245 0.000 3.599 0.028 H7 #11 O1 #3 3.104 -0.038 0.029 -0.068 0.000 3.035 0.039 H7 #11 H2 #6 2.706 -0.010 0.069 -0.079 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: PHOSPHINE OXIDE 981051422 New Structure Name/Conformational Index: PO02A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 PO O1 #2 OP H1 #3 HP H2 #4 HP H3 #5 HP OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 25 O1 #2 32 H1 #3 71 H2 #4 71 H3 #5 71 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 O1 #2 0.000 H1 #3 0.000 H2 #4 0.000 H3 #5 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 0.809 O1 #2 -0.700 H1 #3 -0.036 H2 #4 -0.036 H3 #5 -0.036 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.00211 Bond Stretching 0.00002 Angle Bending 0.00212 Out-of-Plane Bending 0.00000 Stretch-Bend -0.00003 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00000 vdW Attraction 0.00000 Net vdW 0.00000 Electrostatic 0.00000 RMS gradient = 2.27E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 O1 #2 25 32 0 1.510 1.510 0.000 0.000 8.296 P1 #1 H1 #3 25 71 0 1.411 1.411 0.000 0.000 3.001 P1 #1 H2 #4 25 71 0 1.411 1.411 0.000 0.000 3.001 P1 #1 H3 #5 25 71 0 1.411 1.411 0.000 0.000 3.001 TOTAL BOND STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O1 P1 #1 H1 32 25 71 0 117.571 117.733 -0.162 0.000 0.642 O1 P1 #1 H2 32 25 71 0 117.569 117.733 -0.164 0.000 0.642 O1 P1 #1 H3 32 25 71 0 117.574 117.733 -0.159 0.000 0.642 H1 P1 #1 H2 71 25 71 0 100.289 100.483 -0.194 0.000 0.419 H1 P1 #1 H3 71 25 71 0 100.293 100.483 -0.190 0.000 0.419 H2 P1 #1 H3 71 25 71 0 100.291 100.483 -0.192 0.000 0.419 TOTAL ANGLE STRAIN ENERGY = 0.0021 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O1 P1 #1 H1 32 25 71 0 117.571 -0.162 0.000 0.000 0.150 O1 P1 #1 H2 32 25 71 0 117.569 -0.164 0.000 0.000 0.150 O1 P1 #1 H3 32 25 71 0 117.574 -0.159 0.000 0.000 0.150 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.000 0.000 0.000 0.000 0.000 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL-NHPO2-METHYL ANION, CPNH GAUCHE 981051422 New Structure Name/Conformational Index: PO05A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C4 #1 CR N1 #2 NPO2 P1 #3 PO2 O1 #4 O2P O2 #5 O2P C11 #6 CR H1 #7 HNPO HC8 #8 HC HC9 #9 HC HC10 #10 HC HC11 #11 HC HC12 #12 HC HC13 #13 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C4 #1 1 N1 #2 43 P1 #3 25 O1 #4 32 O2 #5 32 C11 #6 1 H1 #7 28 HC8 #8 5 HC9 #9 5 HC10 #10 5 HC11 #11 5 HC12 #12 5 HC13 #13 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C4 #1 0.000 N1 #2 0.000 P1 #3 0.000 O1 #4 -0.500 O2 #5 -0.500 C11 #6 0.000 H1 #7 0.000 HC8 #8 0.000 HC9 #9 0.000 HC10 #10 0.000 HC11 #11 0.000 HC12 #12 0.000 HC13 #13 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C4 #1 0.356 N1 #2 -1.114 P1 #3 1.238 O1 #4 -0.950 O2 #5 -0.950 C11 #6 0.000 H1 #7 0.420 HC8 #8 0.000 HC9 #9 0.000 HC10 #10 0.000 HC11 #11 0.000 HC12 #12 0.000 HC13 #13 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -109.74484 Bond Stretching 0.46702 Angle Bending 2.55478 Out-of-Plane Bending 0.00000 Stretch-Bend 0.07935 Bond Torsion Rotatable Bonds -0.39903 Ring Bonds 0.00000 Total Torsion -0.39903 Nonbonded vdW Repulsion 5.43436 vdW Attraction -4.59846 Net vdW 0.83590 Electrostatic -113.28286 RMS gradient = 2.17E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C4 #1 N1 #2 1 43 0 1.451 1.472 -0.021 0.126 3.971 C4 #1 HC8 #8 1 5 0 1.092 1.093 -0.001 0.000 4.766 C4 #1 HC9 #9 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #1 HC10 #10 1 5 0 1.093 1.093 0.000 0.000 4.766 N1 #2 P1 #3 43 25 0 1.732 1.762 -0.030 0.223 3.237 N1 #2 H1 #7 43 28 0 1.017 1.028 -0.011 0.059 6.265 P1 #3 O1 #4 25 32 0 1.502 1.510 -0.008 0.034 8.296 P1 #3 O2 #5 25 32 0 1.504 1.510 -0.006 0.024 8.296 P1 #3 C11 #6 25 1 0 1.809 1.810 -0.001 0.000 2.980 C11 #6 HC11 #11 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #6 HC12 #12 1 5 0 1.093 1.093 0.000 0.000 4.766 C11 #6 HC13 #13 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.4670 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- N1 C4 #1 HC8 43 1 5 0 111.224 109.083 2.141 0.068 0.692 N1 C4 #1 HC9 43 1 5 0 110.314 109.083 1.231 0.023 0.692 N1 C4 #1 HC10 43 1 5 0 109.261 109.083 0.178 0.000 0.692 HC8 C4 #1 HC9 5 1 5 0 109.385 108.836 0.549 0.003 0.516 HC8 C4 #1 HC10 5 1 5 0 108.448 108.836 -0.388 0.002 0.516 HC9 C4 #1 HC10 5 1 5 0 108.135 108.836 -0.701 0.006 0.516 C4 N1 #2 P1 1 43 25 0 118.227 115.637 2.590 0.123 0.853 C4 N1 #2 H1 1 43 28 0 118.508 113.739 4.769 0.311 0.646 P1 N1 #2 H1 25 43 28 0 110.241 118.274 -8.033 0.699 0.468 N1 P1 #3 O1 43 25 32 0 107.927 110.308 -2.381 0.159 1.257 N1 P1 #3 O2 43 25 32 0 104.786 110.308 -5.522 0.873 1.257 N1 P1 #3 C11 43 25 1 0 101.533 98.760 2.773 0.197 1.190 O1 P1 #3 O2 32 25 32 0 124.134 122.857 1.277 0.044 1.248 O1 P1 #3 C11 32 25 1 0 108.608 107.891 0.717 0.013 1.186 O2 P1 #3 C11 32 25 1 0 107.549 107.891 -0.342 0.003 1.186 P1 C11 #6 HC11 25 1 5 0 110.425 109.486 0.939 0.009 0.487 P1 C11 #6 HC12 25 1 5 0 110.803 109.486 1.317 0.018 0.487 P1 C11 #6 HC13 25 1 5 0 109.577 109.486 0.091 0.000 0.487 HC11 C11 #6 HC12 5 1 5 0 108.876 108.836 0.040 0.000 0.516 HC11 C11 #6 HC13 5 1 5 0 108.674 108.836 -0.162 0.000 0.516 HC12 C11 #6 HC13 5 1 5 0 108.433 108.836 -0.403 0.002 0.516 TOTAL ANGLE STRAIN ENERGY = 2.5548 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- N1 C4 #1 HC8 43 1 5 0 111.224 2.141 -0.021 -0.033 0.300 HC8 C4 #1 N1 5 1 43 0 111.224 2.141 -0.001 0.000 0.100 N1 C4 #1 HC9 43 1 5 0 110.314 1.231 -0.021 -0.019 0.300 HC9 C4 #1 N1 5 1 43 0 110.314 1.231 0.000 0.000 0.100 N1 C4 #1 HC10 43 1 5 0 109.261 0.178 -0.021 -0.003 0.300 HC10 C4 #1 N1 5 1 43 0 109.261 0.178 0.000 0.000 0.100 HC8 C4 #1 HC9 5 1 5 0 109.385 0.549 -0.001 0.000 0.115 HC9 C4 #1 HC8 5 1 5 0 109.385 0.549 0.000 0.000 0.115 HC8 C4 #1 HC10 5 1 5 0 108.448 -0.388 -0.001 0.000 0.115 HC10 C4 #1 HC8 5 1 5 0 108.448 -0.388 0.000 0.000 0.115 HC9 C4 #1 HC10 5 1 5 0 108.135 -0.701 0.000 0.000 0.115 HC10 C4 #1 HC9 5 1 5 0 108.135 -0.701 0.000 0.000 0.115 C4 N1 #2 P1 1 43 25 0 118.227 2.590 -0.021 -0.040 0.300 P1 N1 #2 C4 25 43 1 0 118.227 2.590 -0.030 -0.098 0.500 C4 N1 #2 H1 1 43 28 0 118.508 4.769 -0.021 -0.074 0.300 H1 N1 #2 C4 28 43 1 0 118.508 4.769 -0.011 -0.014 0.100 P1 N1 #2 H1 25 43 28 0 110.241 -8.033 -0.030 0.212 0.350 H1 N1 #2 P1 28 43 25 0 110.241 -8.033 -0.011 0.011 0.050 N1 P1 #3 O1 43 25 32 0 107.927 -2.381 -0.030 0.054 0.300 O1 P1 #3 N1 32 25 43 0 107.927 -2.381 -0.008 0.013 0.300 N1 P1 #3 O2 43 25 32 0 104.786 -5.522 -0.030 0.125 0.300 O2 P1 #3 N1 32 25 43 0 104.786 -5.522 -0.006 0.026 0.300 N1 P1 #3 C11 43 25 1 0 101.533 2.773 -0.030 -0.063 0.300 C11 P1 #3 N1 1 25 43 0 101.533 2.773 -0.001 -0.002 0.300 O1 P1 #3 O2 32 25 32 0 124.134 1.277 -0.008 -0.007 0.300 O2 P1 #3 O1 32 25 32 0 124.134 1.277 -0.006 -0.006 0.300 O1 P1 #3 C11 32 25 1 0 108.608 0.717 -0.008 -0.004 0.300 C11 P1 #3 O1 1 25 32 0 108.608 0.717 -0.001 0.000 0.300 O2 P1 #3 C11 32 25 1 0 107.549 -0.342 -0.006 0.002 0.300 C11 P1 #3 O2 1 25 32 0 107.549 -0.342 -0.001 0.000 0.300 P1 C11 #6 HC11 25 1 5 0 110.425 0.939 -0.001 -0.001 0.350 HC11 C11 #6 P1 5 1 25 0 110.425 0.939 0.000 0.000 0.050 P1 C11 #6 HC12 25 1 5 0 110.803 1.317 -0.001 -0.001 0.350 HC12 C11 #6 P1 5 1 25 0 110.803 1.317 0.000 0.000 0.050 P1 C11 #6 HC13 25 1 5 0 109.577 0.091 -0.001 0.000 0.350 HC13 C11 #6 P1 5 1 25 0 109.577 0.091 0.001 0.000 0.050 HC11 C11 #6 HC12 5 1 5 0 108.876 0.040 0.000 0.000 0.115 HC12 C11 #6 HC11 5 1 5 0 108.876 0.040 0.000 0.000 0.115 HC11 C11 #6 HC13 5 1 5 0 108.674 -0.162 0.000 0.000 0.115 HC13 C11 #6 HC11 5 1 5 0 108.674 -0.162 0.001 0.000 0.115 HC12 C11 #6 HC13 5 1 5 0 108.433 -0.403 0.000 0.000 0.115 HC13 C11 #6 HC12 5 1 5 0 108.433 -0.403 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.0793 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C4 N1 P1 H1 #7 1 43 25 28 36.341 0.000 0.000 C4 N1 H1 P1 #3 1 43 28 25 -36.453 0.000 0.000 P1 N1 H1 C4 #1 25 43 28 1 33.813 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C4 N1 #2 P1 #3 O1 1 43 25 32 0 46.916 2.894 2.108 1.896 0.965 C4 N1 #2 P1 #3 O2 1 43 25 32 0 -179.029 0.001 2.108 1.896 0.965 C4 N1 #2 P1 #3 C11 1 43 25 1 0 -67.182 -3.128 -2.686 -1.512 0.591 N1 P1 #3 C11 #6 HC11 43 25 1 5 0 -56.416 0.004 0.000 0.000 0.466 N1 P1 #3 C11 #6 HC12 43 25 1 5 0 64.300 0.006 0.000 0.000 0.466 N1 P1 #3 C11 #6 HC13 43 25 1 5 0 -176.089 0.005 0.000 0.000 0.466 P1 N1 #2 C4 #1 HC8 25 43 1 5 0 -46.676 0.007 0.000 0.000 0.061 P1 N1 #2 C4 #1 HC9 25 43 1 5 0 74.888 0.009 0.000 0.000 0.061 P1 N1 #2 C4 #1 HC10 25 43 1 5 0 -166.365 0.007 0.000 0.000 0.061 O1 P1 #3 N1 #2 H1 32 25 43 28 0 -172.252 0.007 2.977 0.732 -0.502 O1 P1 #3 C11 #6 HC11 32 25 1 5 0 -170.005 0.010 0.000 -0.130 0.214 O1 P1 #3 C11 #6 HC12 32 25 1 5 0 -49.290 -0.058 0.000 -0.130 0.214 O1 P1 #3 C11 #6 HC13 32 25 1 5 0 70.322 -0.100 0.000 -0.130 0.214 O2 P1 #3 N1 #2 H1 32 25 43 28 0 -38.197 2.792 2.977 0.732 -0.502 O2 P1 #3 C11 #6 HC11 32 25 1 5 0 53.322 -0.077 0.000 -0.130 0.214 O2 P1 #3 C11 #6 HC12 32 25 1 5 0 174.037 0.004 0.000 -0.130 0.214 O2 P1 #3 C11 #6 HC13 32 25 1 5 0 -66.351 -0.103 0.000 -0.130 0.214 C11 P1 #3 N1 #2 H1 1 25 43 28 0 73.651 -2.879 -3.730 -0.531 0.000 H1 N1 #2 C4 #1 HC8 28 43 1 5 0 175.728 0.006 -0.249 0.382 0.343 H1 N1 #2 C4 #1 HC9 28 43 1 5 0 -62.708 0.122 -0.249 0.382 0.343 H1 N1 #2 C4 #1 HC10 28 43 1 5 0 56.039 0.072 -0.249 0.382 0.343 TOTAL TORSION STRAIN ENERGY = -0.3990 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -112.846 0.836 5.434 -4.598 -113.283 -0.399 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 C4 #1 3.079 0.318 0.854 -0.536 -26.895 3.795 0.069 O2 #5 C4 #1 3.914 -0.066 0.046 -0.113 -21.231 3.795 0.069 C11 #6 C4 #1 3.279 0.183 0.629 -0.446 0.000 3.938 0.068 H1 #7 C11 #6 3.013 -0.020 0.094 -0.114 0.000 3.276 0.033 HC8 #8 P1 #3 2.888 0.142 0.526 -0.384 0.000 3.449 0.061 HC8 #8 O1 #4 2.659 0.255 0.575 -0.319 0.000 3.368 0.034 HC8 #8 C11 #6 3.575 -0.028 0.031 -0.059 0.000 3.599 0.028 HC9 #9 P1 #3 3.096 -0.012 0.232 -0.245 0.000 3.449 0.061 HC9 #9 O1 #4 3.563 -0.031 0.017 -0.048 0.000 3.368 0.034 HC9 #9 C11 #6 2.991 0.079 0.266 -0.187 0.000 3.599 0.028 HC9 #9 H1 #7 2.524 -0.007 0.074 -0.082 0.000 2.792 0.021 HC10 #10 P1 #3 3.658 -0.054 0.028 -0.082 0.000 3.449 0.061 HC10 #10 H1 #7 2.472 0.002 0.096 -0.093 0.000 2.792 0.021 HC11 #11 C4 #1 3.541 -0.028 0.035 -0.062 0.000 3.599 0.028 HC11 #11 N1 #2 2.906 0.124 0.348 -0.224 0.000 3.563 0.030 HC11 #11 O1 #4 3.617 -0.029 0.014 -0.043 0.000 3.368 0.034 HC11 #11 O2 #5 2.888 0.040 0.227 -0.187 0.000 3.368 0.034 HC11 #11 H1 #7 2.799 -0.021 0.020 -0.042 0.000 2.792 0.021 HC11 #11 HC9 #9 3.129 -0.020 0.011 -0.031 0.000 2.970 0.022 HC12 #12 C4 #1 2.998 0.075 0.259 -0.184 0.000 3.599 0.028 HC12 #12 N1 #2 2.982 0.071 0.260 -0.189 0.000 3.563 0.030 HC12 #12 O1 #4 2.888 0.040 0.228 -0.187 0.000 3.368 0.034 HC12 #12 O2 #5 3.611 -0.030 0.014 -0.044 0.000 3.368 0.034 HC12 #12 HC9 #9 2.475 0.057 0.198 -0.141 0.000 2.970 0.022 HC13 #13 N1 #2 3.713 -0.028 0.017 -0.045 0.000 3.563 0.030 HC13 #13 O1 #4 3.025 -0.007 0.131 -0.139 0.000 3.368 0.034 HC13 #13 O2 #5 2.974 0.006 0.161 -0.155 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: PHOSPHINE 981051422 New Structure Name/Conformational Index: PR01A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL P1 #1 P H2 #2 HP H3 #3 HP H4 #4 HP OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE P1 #1 26 H2 #2 71 H3 #3 71 H4 #4 71 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE P1 #1 0.000 H2 #2 0.000 H3 #3 0.000 H4 #4 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE P1 #1 -0.288 H2 #2 0.096 H3 #3 0.096 H4 #4 0.096 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.00000 Bond Stretching 0.00000 Angle Bending 0.00000 Out-of-Plane Bending 0.00000 Stretch-Bend 0.00000 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.00000 vdW Attraction 0.00000 Net vdW 0.00000 Electrostatic 0.00000 RMS gradient = 4.03E-03 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- P1 #1 H2 #2 26 71 0 1.415 1.415 0.000 0.000 2.959 P1 #1 H3 #3 26 71 0 1.415 1.415 0.000 0.000 2.959 P1 #1 H4 #4 26 71 0 1.415 1.415 0.000 0.000 2.959 TOTAL BOND STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H2 P1 #1 H3 71 26 71 0 94.471 94.470 0.001 0.000 0.473 H2 P1 #1 H4 71 26 71 0 94.471 94.470 0.001 0.000 0.473 H3 P1 #1 H4 71 26 71 0 94.474 94.470 0.004 0.000 0.473 TOTAL ANGLE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- TOTAL STRETCH-BEND STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- H2 P1 H3 H4 #4 71 26 71 71 83.405 0.000 0.000 H2 P1 H4 H3 #3 71 26 71 71 -83.405 0.000 0.000 H3 P1 H4 H2 #2 71 26 71 71 83.407 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.000 0.000 0.000 0.000 0.000 0.000 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR ATOMS WERE DETECTED OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYLPHOSPHINE 981051422 New Structure Name/Conformational Index: PR02A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR P1 #2 P H1 #3 HP H2 #4 HP H3 #5 HC H4 #6 HC H5 #7 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 P1 #2 26 H1 #3 71 H2 #4 71 H3 #5 5 H4 #6 5 H5 #7 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 P1 #2 0.000 H1 #3 0.000 H2 #4 0.000 H3 #5 0.000 H4 #6 0.000 H5 #7 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.167 P1 #2 -0.359 H1 #3 0.096 H2 #4 0.096 H3 #5 0.000 H4 #6 0.000 H5 #7 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.18897 Bond Stretching 0.00408 Angle Bending 0.03190 Out-of-Plane Bending 0.00000 Stretch-Bend -0.00774 Bond Torsion Rotatable Bonds 0.25681 Ring Bonds 0.00000 Total Torsion 0.25681 Nonbonded vdW Repulsion 0.13576 vdW Attraction -0.23183 Net vdW -0.09607 Electrostatic 0.00000 RMS gradient = 1.85E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 P1 #2 1 26 0 1.834 1.830 0.004 0.004 2.790 C1 #1 H3 #5 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #1 H4 #6 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #1 H5 #7 1 5 0 1.093 1.093 0.000 0.000 4.766 P1 #2 H1 #3 26 71 0 1.415 1.415 0.000 0.000 2.959 P1 #2 H2 #4 26 71 0 1.415 1.415 0.000 0.000 2.959 TOTAL BOND STRAIN ENERGY = 0.0041 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- P1 C1 #1 H3 26 1 5 0 110.589 111.172 -0.583 0.003 0.466 P1 C1 #1 H4 26 1 5 0 110.487 111.172 -0.685 0.005 0.466 P1 C1 #1 H5 26 1 5 0 110.485 111.172 -0.687 0.005 0.466 H3 C1 #1 H4 5 1 5 0 108.398 108.836 -0.438 0.002 0.516 H3 C1 #1 H5 5 1 5 0 108.400 108.836 -0.436 0.002 0.516 H4 C1 #1 H5 5 1 5 0 108.409 108.836 -0.427 0.002 0.516 C1 P1 #2 H1 1 26 71 0 97.441 97.353 0.088 0.000 0.672 C1 P1 #2 H2 1 26 71 0 97.441 97.353 0.088 0.000 0.672 H1 P1 #2 H2 71 26 71 0 95.555 94.470 1.085 0.012 0.473 TOTAL ANGLE STRAIN ENERGY = 0.0319 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- P1 C1 #1 H3 26 1 5 0 110.589 -0.583 0.004 -0.002 0.350 H3 C1 #1 P1 5 1 26 0 110.589 -0.583 0.001 0.000 0.050 P1 C1 #1 H4 26 1 5 0 110.487 -0.685 0.004 -0.003 0.350 H4 C1 #1 P1 5 1 26 0 110.487 -0.685 0.000 0.000 0.050 P1 C1 #1 H5 26 1 5 0 110.485 -0.687 0.004 -0.003 0.350 H5 C1 #1 P1 5 1 26 0 110.485 -0.687 0.000 0.000 0.050 H3 C1 #1 H4 5 1 5 0 108.398 -0.438 0.001 0.000 0.115 H4 C1 #1 H3 5 1 5 0 108.398 -0.438 0.000 0.000 0.115 H3 C1 #1 H5 5 1 5 0 108.400 -0.436 0.001 0.000 0.115 H5 C1 #1 H3 5 1 5 0 108.400 -0.436 0.000 0.000 0.115 H4 C1 #1 H5 5 1 5 0 108.409 -0.427 0.000 0.000 0.115 H5 C1 #1 H4 5 1 5 0 108.409 -0.427 0.000 0.000 0.115 C1 P1 #2 H1 1 26 71 0 97.441 0.088 0.004 0.000 0.150 C1 P1 #2 H2 1 26 71 0 97.441 0.088 0.004 0.000 0.150 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0077 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 P1 H1 H2 #4 1 26 71 71 80.045 0.000 0.000 C1 P1 H2 H1 #3 1 26 71 71 -80.045 0.000 0.000 H1 P1 H2 C1 #1 71 26 71 1 78.889 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ H1 P1 #2 C1 #1 H3 71 26 1 5 0 48.316 0.043 0.000 0.000 0.472 H1 P1 #2 C1 #1 H4 71 26 1 5 0 168.334 0.043 0.000 0.000 0.472 H1 P1 #2 C1 #1 H5 71 26 1 5 0 -71.702 0.043 0.000 0.000 0.472 H2 P1 #2 C1 #1 H3 71 26 1 5 0 -48.316 0.043 0.000 0.000 0.472 H2 P1 #2 C1 #1 H4 71 26 1 5 0 71.701 0.043 0.000 0.000 0.472 H2 P1 #2 C1 #1 H5 71 26 1 5 0 -168.335 0.043 0.000 0.000 0.472 TOTAL TORSION STRAIN ENERGY = 0.2568 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.161 -0.096 0.136 -0.232 0.000 0.257 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H3 #5 H1 #3 2.622 -0.017 0.047 -0.064 0.000 2.792 0.021 H3 #5 H2 #4 2.622 -0.017 0.047 -0.064 0.000 2.792 0.021 H4 #6 H2 #4 2.807 -0.021 0.020 -0.041 0.000 2.792 0.021 H5 #7 H1 #3 2.807 -0.021 0.020 -0.041 0.000 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYLCHLOROPHOSPHINE 981051422 New Structure Name/Conformational Index: PR03A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR P1 #2 P CL1 #3 CL H2 #4 HP H3 #5 HC H4 #6 HC H5 #7 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 P1 #2 26 CL1 #3 12 H2 #4 71 H3 #5 5 H4 #6 5 H5 #7 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 P1 #2 0.000 CL1 #3 0.000 H2 #4 0.000 H3 #5 0.000 H4 #6 0.000 H5 #7 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.167 P1 #2 -0.052 CL1 #3 -0.211 H2 #4 0.096 H3 #5 0.000 H4 #6 0.000 H5 #7 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.37672 Bond Stretching 0.00641 Angle Bending 0.05782 Out-of-Plane Bending 0.00000 Stretch-Bend -0.00402 Bond Torsion Rotatable Bonds 0.20964 Ring Bonds 0.00000 Total Torsion 0.20964 Nonbonded vdW Repulsion 0.90409 vdW Attraction -0.79722 Net vdW 0.10687 Electrostatic 0.00000 RMS gradient = 1.97E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 P1 #2 1 26 0 1.835 1.830 0.005 0.006 2.790 C1 #1 H3 #5 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #1 H4 #6 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #1 H5 #7 1 5 0 1.094 1.093 0.001 0.000 4.766 P1 #2 CL1 #3 26 12 0 2.101 2.100 0.001 0.000 2.448 P1 #2 H2 #4 26 71 0 1.415 1.415 0.000 0.000 2.959 TOTAL BOND STRAIN ENERGY = 0.0064 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- P1 C1 #1 H3 26 1 5 0 111.274 111.172 0.102 0.000 0.466 P1 C1 #1 H4 26 1 5 0 110.085 111.172 -1.087 0.012 0.466 P1 C1 #1 H5 26 1 5 0 110.706 111.172 -0.466 0.002 0.466 H3 C1 #1 H4 5 1 5 0 108.029 108.836 -0.807 0.007 0.516 H3 C1 #1 H5 5 1 5 0 108.502 108.836 -0.334 0.001 0.516 H4 C1 #1 H5 5 1 5 0 108.143 108.836 -0.693 0.005 0.516 C1 P1 #2 CL1 1 26 12 0 99.839 98.926 0.913 0.021 1.147 C1 P1 #2 H2 1 26 71 0 97.461 97.353 0.108 0.000 0.672 CL1 P1 #2 H2 12 26 71 0 97.307 96.577 0.730 0.008 0.704 TOTAL ANGLE STRAIN ENERGY = 0.0578 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- P1 C1 #1 H3 26 1 5 0 111.274 0.102 0.005 0.000 0.350 H3 C1 #1 P1 5 1 26 0 111.274 0.102 0.001 0.000 0.050 P1 C1 #1 H4 26 1 5 0 110.085 -1.087 0.005 -0.005 0.350 H4 C1 #1 P1 5 1 26 0 110.085 -1.087 0.001 0.000 0.050 P1 C1 #1 H5 26 1 5 0 110.706 -0.466 0.005 -0.002 0.350 H5 C1 #1 P1 5 1 26 0 110.706 -0.466 0.001 0.000 0.050 H3 C1 #1 H4 5 1 5 0 108.029 -0.807 0.001 0.000 0.115 H4 C1 #1 H3 5 1 5 0 108.029 -0.807 0.001 0.000 0.115 H3 C1 #1 H5 5 1 5 0 108.502 -0.334 0.001 0.000 0.115 H5 C1 #1 H3 5 1 5 0 108.502 -0.334 0.001 0.000 0.115 H4 C1 #1 H5 5 1 5 0 108.143 -0.693 0.001 0.000 0.115 H5 C1 #1 H4 5 1 5 0 108.143 -0.693 0.001 0.000 0.115 C1 P1 #2 CL1 1 26 12 0 99.839 0.913 0.005 0.003 0.250 CL1 P1 #2 C1 12 26 1 0 99.839 0.913 0.001 0.000 0.250 C1 P1 #2 H2 1 26 71 0 97.461 0.108 0.005 0.000 0.150 CL1 P1 #2 H2 12 26 71 0 97.307 0.730 0.001 0.000 0.150 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0040 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 P1 CL1 H2 #4 1 26 12 71 78.485 0.000 0.000 C1 P1 H2 CL1 #3 1 26 71 12 -76.831 0.000 0.000 CL1 P1 H2 C1 #1 12 26 71 1 76.746 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ CL1 P1 #2 C1 #1 H3 12 26 1 5 0 51.002 0.024 0.000 0.000 0.439 CL1 P1 #2 C1 #1 H4 12 26 1 5 0 170.739 0.025 0.000 0.000 0.439 CL1 P1 #2 C1 #1 H5 12 26 1 5 0 -69.745 0.028 0.000 0.000 0.439 H2 P1 #2 C1 #1 H3 71 26 1 5 0 -47.794 0.047 0.000 0.000 0.472 H2 P1 #2 C1 #1 H4 71 26 1 5 0 71.943 0.045 0.000 0.000 0.472 H2 P1 #2 C1 #1 H5 71 26 1 5 0 -168.541 0.041 0.000 0.000 0.472 TOTAL TORSION STRAIN ENERGY = 0.2096 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 0.317 0.107 0.904 -0.797 0.000 0.210 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H3 #5 CL1 #3 3.063 0.174 0.541 -0.367 0.000 3.713 0.053 H3 #5 H2 #4 2.631 -0.018 0.045 -0.062 0.000 2.792 0.021 H4 #6 CL1 #3 4.017 -0.044 0.019 -0.063 0.000 3.713 0.053 H4 #6 H2 #4 2.804 -0.021 0.020 -0.041 0.000 2.792 0.021 H5 #7 CL1 #3 3.244 0.025 0.278 -0.253 0.000 3.713 0.053 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (CH3)2C=PH 981051422 New Structure Name/Conformational Index: PR04A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 C=P P1 #3 -P=C C4 #4 CR H1 #5 HP H2 #6 HC H3 #7 HC H4 #8 HC H5 #9 HC H6 #10 HC H7 #11 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 3 P1 #3 75 C4 #4 1 H1 #5 71 H2 #6 5 H3 #7 5 H4 #8 5 H5 #9 5 H6 #10 5 H7 #11 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 P1 #3 0.000 C4 #4 0.000 H1 #5 0.000 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 H6 #10 0.000 H7 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.061 C2 #2 0.125 P1 #3 -0.343 C4 #4 0.061 H1 #5 0.096 H2 #6 0.000 H3 #7 0.000 H4 #8 0.000 H5 #9 0.000 H6 #10 0.000 H7 #11 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 6.98709 Bond Stretching 1.01975 Angle Bending 1.50737 Out-of-Plane Bending 0.00000 Stretch-Bend -0.88082 Bond Torsion Rotatable Bonds 0.43304 Ring Bonds 0.00000 Total Torsion 0.43304 Nonbonded vdW Repulsion 8.34697 vdW Attraction -4.33207 Net vdW 4.01491 Electrostatic 0.89284 RMS gradient = 3.05E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 3 0 1.521 1.492 0.029 0.235 4.190 C1 #1 H2 #6 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #1 H3 #7 1 5 0 1.093 1.093 0.000 0.000 4.766 C1 #1 H4 #8 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #2 P1 #3 3 75 0 1.754 1.710 0.044 0.536 4.191 C2 #2 C4 #4 3 1 0 1.522 1.492 0.030 0.248 4.190 P1 #3 H1 #5 75 71 0 1.423 1.423 0.000 0.000 2.852 C4 #4 H5 #9 1 5 0 1.094 1.093 0.001 0.000 4.766 C4 #4 H6 #10 1 5 0 1.093 1.093 0.000 0.000 4.766 C4 #4 H7 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 1.0198 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 H2 3 1 5 0 109.114 108.385 0.729 0.008 0.650 C2 C1 #1 H3 3 1 5 0 111.878 108.385 3.493 0.170 0.650 C2 C1 #1 H4 3 1 5 0 109.111 108.385 0.726 0.007 0.650 H2 C1 #1 H3 5 1 5 0 108.892 108.836 0.056 0.000 0.516 H2 C1 #1 H4 5 1 5 0 108.914 108.836 0.078 0.000 0.516 H3 C1 #1 H4 5 1 5 0 108.886 108.836 0.050 0.000 0.516 C1 C2 #2 P1 1 3 75 0 123.209 128.037 -4.828 0.341 0.646 C1 C2 #2 C4 1 3 1 0 114.704 118.016 -3.312 0.283 1.151 P1 C2 #2 C4 75 3 1 0 122.086 128.037 -5.951 0.522 0.646 C2 P1 #3 H1 3 75 71 0 96.680 95.899 0.781 0.010 0.729 C2 C4 #4 H5 3 1 5 0 109.142 108.385 0.757 0.008 0.650 C2 C4 #4 H6 3 1 5 0 111.662 108.385 3.277 0.149 0.650 C2 C4 #4 H7 3 1 5 0 109.149 108.385 0.764 0.008 0.650 H5 C4 #4 H6 5 1 5 0 108.946 108.836 0.110 0.000 0.516 H5 C4 #4 H7 5 1 5 0 108.949 108.836 0.113 0.000 0.516 H6 C4 #4 H7 5 1 5 0 108.952 108.836 0.116 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 1.5074 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 H2 3 1 5 0 109.114 0.729 0.029 0.008 0.157 H2 C1 #1 C2 5 1 3 0 109.114 0.729 0.001 0.000 0.115 C2 C1 #1 H3 3 1 5 0 111.878 3.493 0.029 0.040 0.157 H3 C1 #1 C2 5 1 3 0 111.878 3.493 0.000 0.000 0.115 C2 C1 #1 H4 3 1 5 0 109.111 0.726 0.029 0.008 0.157 H4 C1 #1 C2 5 1 3 0 109.111 0.726 0.001 0.000 0.115 H2 C1 #1 H3 5 1 5 0 108.892 0.056 0.001 0.000 0.115 H3 C1 #1 H2 5 1 5 0 108.892 0.056 0.000 0.000 0.115 H2 C1 #1 H4 5 1 5 0 108.914 0.078 0.001 0.000 0.115 H4 C1 #1 H2 5 1 5 0 108.914 0.078 0.001 0.000 0.115 H3 C1 #1 H4 5 1 5 0 108.886 0.050 0.000 0.000 0.115 H4 C1 #1 H3 5 1 5 0 108.886 0.050 0.001 0.000 0.115 C1 C2 #2 P1 1 3 75 0 123.209 -4.828 0.029 -0.104 0.300 P1 C2 #2 C1 75 3 1 0 123.209 -4.828 0.044 -0.267 0.500 C1 C2 #2 C4 1 3 1 0 114.704 -3.312 0.029 -0.086 0.358 C4 C2 #2 C1 1 3 1 0 114.704 -3.312 0.030 -0.088 0.358 P1 C2 #2 C4 75 3 1 0 122.086 -5.951 0.044 -0.329 0.500 C4 C2 #2 P1 1 3 75 0 122.086 -5.951 0.030 -0.132 0.300 C2 P1 #3 H1 3 75 71 0 96.680 0.781 0.044 0.013 0.150 C2 C4 #4 H5 3 1 5 0 109.142 0.757 0.030 0.009 0.157 H5 C4 #4 C2 5 1 3 0 109.142 0.757 0.001 0.000 0.115 C2 C4 #4 H6 3 1 5 0 111.662 3.277 0.030 0.038 0.157 H6 C4 #4 C2 5 1 3 0 111.662 3.277 0.000 0.000 0.115 C2 C4 #4 H7 3 1 5 0 109.149 0.764 0.030 0.009 0.157 H7 C4 #4 C2 5 1 3 0 109.149 0.764 0.001 0.000 0.115 H5 C4 #4 H6 5 1 5 0 108.946 0.110 0.001 0.000 0.115 H6 C4 #4 H5 5 1 5 0 108.946 0.110 0.000 0.000 0.115 H5 C4 #4 H7 5 1 5 0 108.949 0.113 0.001 0.000 0.115 H7 C4 #4 H5 5 1 5 0 108.949 0.113 0.001 0.000 0.115 H6 C4 #4 H7 5 1 5 0 108.952 0.116 0.000 0.000 0.115 H7 C4 #4 H6 5 1 5 0 108.952 0.116 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.8808 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 P1 C4 #4 1 3 75 1 0.000 0.000 0.130 C1 C2 C4 P1 #3 1 3 1 75 0.000 0.000 0.130 P1 C2 C4 C1 #1 75 3 1 1 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 P1 #3 H1 1 3 75 71 0 0.000 0.000 0.000 18.751 0.000 C1 C2 #2 C4 #4 H5 1 3 1 5 0 59.488 0.008 -0.073 0.085 0.531 C1 C2 #2 C4 #4 H6 1 3 1 5 0 179.996 0.000 -0.073 0.085 0.531 C1 C2 #2 C4 #4 H7 1 3 1 5 0 -59.484 0.008 -0.073 0.085 0.531 P1 C2 #2 C1 #1 H2 75 3 1 5 0 -120.556 0.193 0.000 0.511 -0.186 P1 C2 #2 C1 #1 H3 75 3 1 5 0 0.003 -0.186 0.000 0.511 -0.186 P1 C2 #2 C1 #1 H4 75 3 1 5 0 120.553 0.193 0.000 0.511 -0.186 P1 C2 #2 C4 #4 H5 75 3 1 5 0 -120.514 0.193 0.000 0.511 -0.186 P1 C2 #2 C4 #4 H6 75 3 1 5 0 -0.006 -0.186 0.000 0.511 -0.186 P1 C2 #2 C4 #4 H7 75 3 1 5 0 120.513 0.193 0.000 0.511 -0.186 C4 C2 #2 C1 #1 H2 1 3 1 5 0 59.442 0.008 -0.073 0.085 0.531 C4 C2 #2 C1 #1 H3 1 3 1 5 0 -179.999 0.000 -0.073 0.085 0.531 C4 C2 #2 C1 #1 H4 1 3 1 5 0 -59.449 0.008 -0.073 0.085 0.531 C4 C2 #2 P1 #3 H1 1 3 75 71 0 -179.998 0.000 0.000 18.751 0.000 TOTAL TORSION STRAIN ENERGY = 0.4330 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 5.341 4.015 8.347 -4.332 0.893 0.433 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #5 C1 #1 2.756 0.069 0.272 -0.203 0.519 3.276 0.033 H2 #6 P1 #3 3.582 0.045 0.246 -0.201 0.000 4.182 0.037 H2 #6 C4 #4 2.802 0.259 0.543 -0.285 0.000 3.599 0.028 H3 #7 P1 #3 2.924 1.313 2.052 -0.739 0.000 4.182 0.037 H3 #7 C4 #4 3.509 -0.028 0.039 -0.066 0.000 3.599 0.028 H3 #7 H1 #5 2.257 0.104 0.272 -0.168 0.000 2.792 0.021 H4 #8 P1 #3 3.582 0.045 0.246 -0.201 0.000 4.182 0.037 H4 #8 C4 #4 2.802 0.259 0.543 -0.285 0.000 3.599 0.028 H5 #9 C1 #1 2.803 0.257 0.541 -0.284 0.000 3.599 0.028 H5 #9 P1 #3 3.570 0.050 0.255 -0.205 0.000 4.182 0.037 H5 #9 H2 #6 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022 H5 #9 H4 #8 2.599 0.009 0.112 -0.103 0.000 2.970 0.022 H6 #10 C1 #1 3.508 -0.027 0.039 -0.066 0.000 3.599 0.028 H6 #10 P1 #3 2.895 1.459 2.246 -0.787 0.000 4.182 0.037 H7 #11 C1 #1 2.803 0.257 0.541 -0.284 0.000 3.599 0.028 H7 #11 P1 #3 3.570 0.050 0.255 -0.205 0.000 4.182 0.037 H7 #11 H2 #6 2.599 0.009 0.112 -0.103 0.000 2.970 0.022 H7 #11 H4 #8 3.150 -0.019 0.010 -0.029 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYLSILANE 981051422 New Structure Name/Conformational Index: SI02A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI C1 #2 CR H2 #3 HSI H3 #4 HSI H4 #5 HSI H1 #6 HC H5 #7 HC H6 #8 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 C1 #2 1 H2 #3 5 H3 #4 5 H4 #5 5 H1 #6 5 H5 #7 5 H6 #8 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 C1 #2 0.000 H2 #3 0.000 H3 #4 0.000 H4 #5 0.000 H1 #6 0.000 H5 #7 0.000 H6 #8 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.681 C1 #2 -0.081 H2 #3 -0.200 H3 #4 -0.200 H4 #5 -0.200 H1 #6 0.000 H5 #7 0.000 H6 #8 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -0.02915 Bond Stretching 0.04326 Angle Bending 0.16987 Out-of-Plane Bending 0.00000 Stretch-Bend -0.08661 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 0.10579 vdW Attraction -0.26146 Net vdW -0.15567 Electrostatic 0.00000 RMS gradient = 1.80E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 C1 #2 19 1 0 1.844 1.830 0.014 0.042 2.866 SI1 #1 H2 #3 19 5 0 1.485 1.485 0.000 0.000 2.254 SI1 #1 H3 #4 19 5 0 1.485 1.485 0.000 0.000 2.254 SI1 #1 H4 #5 19 5 0 1.485 1.485 0.000 0.000 2.254 C1 #2 H1 #6 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #2 H5 #7 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #2 H6 #8 1 5 0 1.094 1.093 0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 0.0433 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 SI1 #1 H2 1 19 5 0 110.359 110.795 -0.436 0.002 0.390 C1 SI1 #1 H3 1 19 5 0 110.358 110.795 -0.437 0.002 0.390 C1 SI1 #1 H4 1 19 5 0 110.355 110.795 -0.440 0.002 0.390 H2 SI1 #1 H3 5 19 5 0 108.571 108.699 -0.128 0.000 0.258 H2 SI1 #1 H4 5 19 5 0 108.570 108.699 -0.129 0.000 0.258 H3 SI1 #1 H4 5 19 5 0 108.571 108.699 -0.128 0.000 0.258 SI1 C1 #2 H1 19 1 5 0 111.194 113.195 -2.001 0.040 0.450 SI1 C1 #2 H5 19 1 5 0 111.195 113.195 -2.000 0.040 0.450 SI1 C1 #2 H6 19 1 5 0 111.196 113.195 -1.999 0.040 0.450 H1 C1 #2 H5 5 1 5 0 107.694 108.836 -1.142 0.015 0.516 H1 C1 #2 H6 5 1 5 0 107.691 108.836 -1.145 0.015 0.516 H5 C1 #2 H6 5 1 5 0 107.696 108.836 -1.140 0.015 0.516 TOTAL ANGLE STRAIN ENERGY = 0.1699 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 SI1 #1 H2 1 19 5 0 110.359 -0.436 0.014 -0.002 0.150 C1 SI1 #1 H3 1 19 5 0 110.358 -0.437 0.014 -0.002 0.150 C1 SI1 #1 H4 1 19 5 0 110.355 -0.440 0.014 -0.002 0.150 SI1 C1 #2 H1 19 1 5 0 111.194 -2.001 0.014 -0.025 0.350 H1 C1 #2 SI1 5 1 19 0 111.194 -2.001 0.001 0.000 0.050 SI1 C1 #2 H5 19 1 5 0 111.195 -2.000 0.014 -0.025 0.350 H5 C1 #2 SI1 5 1 19 0 111.195 -2.000 0.001 0.000 0.050 SI1 C1 #2 H6 19 1 5 0 111.196 -1.999 0.014 -0.025 0.350 H6 C1 #2 SI1 5 1 19 0 111.196 -1.999 0.001 0.000 0.050 H1 C1 #2 H5 5 1 5 0 107.694 -1.142 0.001 0.000 0.115 H5 C1 #2 H1 5 1 5 0 107.694 -1.142 0.001 0.000 0.115 H1 C1 #2 H6 5 1 5 0 107.691 -1.145 0.001 0.000 0.115 H6 C1 #2 H1 5 1 5 0 107.691 -1.145 0.001 0.000 0.115 H5 C1 #2 H6 5 1 5 0 107.696 -1.140 0.001 0.000 0.115 H6 C1 #2 H5 5 1 5 0 107.696 -1.140 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0866 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ H2 SI1 #1 C1 #2 H1 5 19 1 5 0 59.997 0.000 0.000 0.000 0.196 H2 SI1 #1 C1 #2 H5 5 19 1 5 0 179.997 0.000 0.000 0.000 0.196 H2 SI1 #1 C1 #2 H6 5 19 1 5 0 -60.000 0.000 0.000 0.000 0.196 H3 SI1 #1 C1 #2 H1 5 19 1 5 0 179.998 0.000 0.000 0.000 0.196 H3 SI1 #1 C1 #2 H5 5 19 1 5 0 -60.001 0.000 0.000 0.000 0.196 H3 SI1 #1 C1 #2 H6 5 19 1 5 0 60.002 0.000 0.000 0.000 0.196 H4 SI1 #1 C1 #2 H1 5 19 1 5 0 -60.002 0.000 0.000 0.000 0.196 H4 SI1 #1 C1 #2 H5 5 19 1 5 0 59.999 0.000 0.000 0.000 0.196 H4 SI1 #1 C1 #2 H6 5 19 1 5 0 -179.998 0.000 0.000 0.000 0.196 TOTAL TORSION STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -0.156 -0.156 0.106 -0.261 0.000 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #6 H2 #3 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H1 #6 H4 #5 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H5 #7 H3 #4 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H5 #7 H4 #5 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H6 #8 H2 #3 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 H6 #8 H3 #4 3.026 -0.021 0.017 -0.038 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL HYDROXYL SILANE 981051422 New Structure Name/Conformational Index: SI03A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL SI1 #1 SI C1 #2 CR O1 #3 -O- H3 #4 HSI H4 #5 HSI H1 #6 HC H5 #7 HC H6 #8 HC H2 #9 HO OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE SI1 #1 19 C1 #2 1 O1 #3 6 H3 #4 5 H4 #5 5 H1 #6 5 H5 #7 5 H6 #8 5 H2 #9 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE SI1 #1 0.000 C1 #2 0.000 O1 #3 0.000 H3 #4 0.000 H4 #5 0.000 H1 #6 0.000 H5 #7 0.000 H6 #8 0.000 H2 #9 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE SI1 #1 0.778 C1 #2 -0.081 O1 #3 -0.697 H3 #4 -0.200 H4 #5 -0.200 H1 #6 0.000 H5 #7 0.000 H6 #8 0.000 H2 #9 0.400 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -15.26743 Bond Stretching 0.06304 Angle Bending 0.36329 Out-of-Plane Bending 0.00000 Stretch-Bend -0.11223 Bond Torsion Rotatable Bonds 0.06778 Ring Bonds 0.00000 Total Torsion 0.06778 Nonbonded vdW Repulsion 0.26902 vdW Attraction -0.54712 Net vdW -0.27810 Electrostatic -15.37120 RMS gradient = 2.62E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- SI1 #1 C1 #2 19 1 0 1.846 1.830 0.016 0.052 2.866 SI1 #1 O1 #3 19 6 0 1.660 1.660 0.000 0.000 4.661 SI1 #1 H3 #4 19 5 0 1.480 1.485 -0.005 0.003 2.254 SI1 #1 H4 #5 19 5 0 1.481 1.485 -0.004 0.003 2.254 C1 #2 H1 #6 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #2 H5 #7 1 5 0 1.094 1.093 0.001 0.001 4.766 C1 #2 H6 #8 1 5 0 1.094 1.093 0.001 0.001 4.766 O1 #3 H2 #9 6 21 0 0.970 0.972 -0.002 0.003 7.794 TOTAL BOND STRAIN ENERGY = 0.0630 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C1 SI1 #1 O1 1 19 6 0 112.909 113.958 -1.049 0.019 0.777 C1 SI1 #1 H3 1 19 5 0 110.258 110.795 -0.537 0.002 0.390 C1 SI1 #1 H4 1 19 5 0 109.339 110.795 -1.456 0.018 0.390 O1 SI1 #1 H3 6 19 5 0 108.632 109.677 -1.045 0.013 0.520 O1 SI1 #1 H4 6 19 5 0 106.962 109.677 -2.715 0.086 0.520 H3 SI1 #1 H4 5 19 5 0 108.606 108.699 -0.093 0.000 0.258 SI1 C1 #2 H1 19 1 5 0 111.184 113.195 -2.011 0.040 0.450 SI1 C1 #2 H5 19 1 5 0 111.144 113.195 -2.051 0.042 0.450 SI1 C1 #2 H6 19 1 5 0 111.186 113.195 -2.009 0.040 0.450 H1 C1 #2 H5 5 1 5 0 107.714 108.836 -1.122 0.014 0.516 H1 C1 #2 H6 5 1 5 0 107.724 108.836 -1.112 0.014 0.516 H5 C1 #2 H6 5 1 5 0 107.718 108.836 -1.118 0.014 0.516 SI1 O1 #3 H2 19 6 21 0 116.081 118.204 -2.123 0.060 0.597 TOTAL ANGLE STRAIN ENERGY = 0.3633 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C1 SI1 #1 O1 1 19 6 0 112.909 -1.049 0.016 -0.013 0.300 O1 SI1 #1 C1 6 19 1 0 112.909 -1.049 0.000 0.000 0.300 C1 SI1 #1 H3 1 19 5 0 110.258 -0.537 0.016 -0.003 0.150 C1 SI1 #1 H4 1 19 5 0 109.339 -1.456 0.016 -0.009 0.150 O1 SI1 #1 H3 6 19 5 0 108.632 -1.045 0.000 0.000 0.150 O1 SI1 #1 H4 6 19 5 0 106.962 -2.715 0.000 0.000 0.150 SI1 C1 #2 H1 19 1 5 0 111.184 -2.011 0.016 -0.029 0.350 H1 C1 #2 SI1 5 1 19 0 111.184 -2.011 0.001 0.000 0.050 SI1 C1 #2 H5 19 1 5 0 111.144 -2.051 0.016 -0.029 0.350 H5 C1 #2 SI1 5 1 19 0 111.144 -2.051 0.001 0.000 0.050 SI1 C1 #2 H6 19 1 5 0 111.186 -2.009 0.016 -0.028 0.350 H6 C1 #2 SI1 5 1 19 0 111.186 -2.009 0.001 0.000 0.050 H1 C1 #2 H5 5 1 5 0 107.714 -1.122 0.001 0.000 0.115 H5 C1 #2 H1 5 1 5 0 107.714 -1.122 0.001 0.000 0.115 H1 C1 #2 H6 5 1 5 0 107.724 -1.112 0.001 0.000 0.115 H6 C1 #2 H1 5 1 5 0 107.724 -1.112 0.001 0.000 0.115 H5 C1 #2 H6 5 1 5 0 107.718 -1.118 0.001 0.000 0.115 H6 C1 #2 H5 5 1 5 0 107.718 -1.118 0.001 0.000 0.115 SI1 O1 #3 H2 19 6 21 0 116.081 -2.123 0.000 0.001 0.350 H2 O1 #3 SI1 21 6 19 0 116.081 -2.123 -0.002 0.001 0.050 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1122 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 SI1 #1 O1 #3 H2 1 19 6 21 0 -74.257 -0.659 -0.620 -0.329 0.303 O1 SI1 #1 C1 #2 H1 6 19 1 5 0 59.053 0.000 0.000 0.000 0.176 O1 SI1 #1 C1 #2 H5 6 19 1 5 0 179.037 0.000 0.000 0.000 0.176 O1 SI1 #1 C1 #2 H6 6 19 1 5 0 -60.972 0.000 0.000 0.000 0.176 H3 SI1 #1 C1 #2 H1 5 19 1 5 0 -179.232 0.000 0.000 0.000 0.196 H3 SI1 #1 C1 #2 H5 5 19 1 5 0 -59.248 0.000 0.000 0.000 0.196 H3 SI1 #1 C1 #2 H6 5 19 1 5 0 60.743 0.000 0.000 0.000 0.196 H3 SI1 #1 O1 #3 H2 5 19 6 21 0 163.116 0.033 0.683 0.220 0.000 H4 SI1 #1 C1 #2 H1 5 19 1 5 0 -59.893 0.000 0.000 0.000 0.196 H4 SI1 #1 C1 #2 H5 5 19 1 5 0 60.091 0.000 0.000 0.000 0.196 H4 SI1 #1 C1 #2 H6 5 19 1 5 0 -179.919 0.000 0.000 0.000 0.196 H4 SI1 #1 O1 #3 H2 5 19 6 21 0 46.059 0.693 0.683 0.220 0.000 TOTAL TORSION STRAIN ENERGY = 0.0678 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -15.582 -0.278 0.269 -0.547 -15.371 0.068 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H1 #6 O1 #3 3.180 -0.032 0.062 -0.094 0.000 3.325 0.035 H1 #6 H4 #5 3.004 -0.021 0.019 -0.040 0.000 2.970 0.022 H5 #7 H3 #4 3.017 -0.021 0.018 -0.039 0.000 2.970 0.022 H5 #7 H4 #5 3.005 -0.021 0.019 -0.040 0.000 2.970 0.022 H6 #8 O1 #3 3.194 -0.033 0.059 -0.092 0.000 3.325 0.035 H6 #8 H3 #4 3.028 -0.021 0.017 -0.038 0.000 2.970 0.022 H2 #9 C1 #2 3.273 -0.033 0.033 -0.067 -2.413 3.276 0.033 H2 #9 H4 #5 2.719 -0.021 0.030 -0.050 -7.196 2.792 0.021 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: PHENYL-C(=O)-NHSO2-METHYL, CSNC G 981051422 New Structure Name/Conformational Index: SO07A RING 1 HAS 1 SUBRINGS SUBRING 1 has 6 PI electrons SUBRING 1 IS AROMATIC ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CB C2 #2 CB C3 #3 CB C4 #4 CB C5 #5 CB C6 #6 CB C7 #7 C=ON N1 #8 NSO2 S1 #9 SO2N O1 #10 O2S O2 #11 O2S C13 #12 CR H1 #13 HNSO O3 #14 O=CN H2 #15 HC H3 #16 HC H4 #17 HC H5 #18 HC H6 #19 HC H7 #20 HC H8 #21 HC H9 #22 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 37 C2 #2 37 C3 #3 37 C4 #4 37 C5 #5 37 C6 #6 37 C7 #7 3 N1 #8 43 S1 #9 18 O1 #10 32 O2 #11 32 C13 #12 1 H1 #13 28 O3 #14 7 H2 #15 5 H3 #16 5 H4 #17 5 H5 #18 5 H6 #19 5 H7 #20 5 H8 #21 5 H9 #22 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 C3 #3 0.000 C4 #4 0.000 C5 #5 0.000 C6 #6 0.000 C7 #7 0.000 N1 #8 0.000 S1 #9 0.000 O1 #10 0.000 O2 #11 0.000 C13 #12 0.000 H1 #13 0.000 O3 #14 0.000 H2 #15 0.000 H3 #16 0.000 H4 #17 0.000 H5 #18 0.000 H6 #19 0.000 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 -0.150 C2 #2 -0.150 C3 #3 -0.150 C4 #4 0.086 C5 #5 -0.150 C6 #6 -0.150 C7 #7 0.720 N1 #8 -0.794 S1 #9 1.333 O1 #10 -0.650 O2 #11 -0.650 C13 #12 0.105 H1 #13 0.420 O3 #14 -0.570 H2 #15 0.150 H3 #16 0.150 H4 #17 0.150 H5 #18 0.150 H6 #19 0.150 H7 #20 0.000 H8 #21 0.000 H9 #22 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -80.21963 Bond Stretching 2.69532 Angle Bending 5.04186 Out-of-Plane Bending 0.05314 Stretch-Bend -0.17322 Bond Torsion Rotatable Bonds -0.76750 Ring Bonds 0.07241 Total Torsion -0.69509 Nonbonded vdW Repulsion 38.06459 vdW Attraction -19.55250 Net vdW 18.51209 Electrostatic -105.65372 RMS gradient = 3.94E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 37 37 0 1.394 1.374 0.020 0.151 5.573 C1 #1 C6 #6 37 37 0 1.394 1.374 0.020 0.162 5.573 C1 #1 H2 #15 37 5 0 1.088 1.084 0.004 0.005 5.306 C2 #2 C3 #3 37 37 0 1.396 1.374 0.022 0.186 5.573 C2 #2 H3 #16 37 5 0 1.088 1.084 0.004 0.005 5.306 C3 #3 C4 #4 37 37 0 1.402 1.374 0.028 0.304 5.573 C3 #3 H4 #17 37 5 0 1.089 1.084 0.005 0.009 5.306 C4 #4 C5 #5 37 37 0 1.402 1.374 0.028 0.302 5.573 C4 #4 C7 #7 37 3 1 1.490 1.457 0.033 0.320 4.488 C5 #5 C6 #6 37 37 0 1.397 1.374 0.023 0.211 5.573 C5 #5 H5 #18 37 5 0 1.086 1.084 0.002 0.002 5.306 C6 #6 H6 #19 37 5 0 1.088 1.084 0.004 0.006 5.306 C7 #7 N1 #8 3 43 0 1.400 1.420 -0.020 0.149 4.928 C7 #7 O3 #14 3 7 0 1.220 1.222 -0.002 0.002 12.950 N1 #8 S1 #9 43 18 0 1.657 1.710 -0.053 0.741 3.301 N1 #8 H1 #13 43 28 0 1.014 1.028 -0.014 0.085 6.265 S1 #9 O1 #10 18 32 0 1.449 1.450 -0.001 0.001 10.748 S1 #9 O2 #11 18 32 0 1.444 1.450 -0.006 0.026 10.748 S1 #9 C13 #12 18 1 0 1.783 1.772 0.011 0.026 3.258 C13 #12 H7 #20 1 5 0 1.090 1.093 -0.003 0.003 4.766 C13 #12 H8 #21 1 5 0 1.093 1.093 0.000 0.000 4.766 C13 #12 H9 #22 1 5 0 1.092 1.093 -0.001 0.001 4.766 TOTAL BOND STRAIN ENERGY = 2.6953 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.088 119.977 0.111 0.000 0.669 C2 C1 #1 H2 37 37 5 0 119.924 120.571 -0.647 0.005 0.563 C6 C1 #1 H2 37 37 5 0 119.985 120.571 -0.586 0.004 0.563 C1 C2 #2 C3 37 37 37 0 119.974 119.977 -0.003 0.000 0.669 C1 C2 #2 H3 37 37 5 0 120.042 120.571 -0.529 0.003 0.563 C3 C2 #2 H3 37 37 5 0 119.983 120.571 -0.588 0.004 0.563 C2 C3 #3 C4 37 37 37 0 120.326 119.977 0.349 0.002 0.669 C2 C3 #3 H4 37 37 5 0 119.303 120.571 -1.268 0.020 0.563 C4 C3 #3 H4 37 37 5 0 120.372 120.571 -0.199 0.000 0.563 C3 C4 #4 C5 37 37 37 0 119.393 119.977 -0.584 0.005 0.669 C3 C4 #4 C7 37 37 3 1 118.071 114.475 3.596 0.220 0.798 C5 C4 #4 C7 37 37 3 1 122.536 114.475 8.061 1.073 0.798 C4 C5 #5 C6 37 37 37 0 120.049 119.977 0.072 0.000 0.669 C4 C5 #5 H5 37 37 5 0 121.620 120.571 1.049 0.013 0.563 C6 C5 #5 H5 37 37 5 0 118.293 120.571 -2.278 0.065 0.563 C1 C6 #6 C5 37 37 37 0 120.166 119.977 0.189 0.001 0.669 C1 C6 #6 H6 37 37 5 0 119.790 120.571 -0.781 0.008 0.563 C5 C6 #6 H6 37 37 5 0 120.041 120.571 -0.530 0.003 0.563 C4 C7 #7 N1 37 3 43 1 115.578 110.383 5.195 0.641 1.125 C4 C7 #7 O3 37 3 7 1 121.293 119.968 1.325 0.028 0.734 N1 C7 #7 O3 43 3 7 0 123.064 124.549 -1.485 0.057 1.163 C7 N1 #8 S1 3 43 18 0 124.983 121.488 3.495 0.264 1.011 C7 N1 #8 H1 3 43 28 0 121.992 117.464 4.528 0.272 0.626 S1 N1 #8 H1 18 43 28 0 112.669 116.881 -4.212 0.251 0.628 N1 S1 #9 O1 43 18 32 0 104.491 108.548 -4.057 0.582 1.569 N1 S1 #9 O2 43 18 32 0 109.103 108.548 0.555 0.011 1.569 N1 S1 #9 C13 43 18 1 0 103.674 98.014 5.660 0.977 1.449 O1 S1 #9 O2 32 18 32 0 120.755 120.924 -0.169 0.001 1.569 O1 S1 #9 C13 32 18 1 0 107.512 107.066 0.446 0.006 1.446 O2 S1 #9 C13 32 18 1 0 109.905 107.066 2.839 0.250 1.446 S1 C13 #12 H7 18 1 5 0 109.757 106.855 2.902 0.120 0.663 S1 C13 #12 H8 18 1 5 0 107.642 106.855 0.787 0.009 0.663 S1 C13 #12 H9 18 1 5 0 108.914 106.855 2.059 0.061 0.663 H7 C13 #12 H8 5 1 5 0 109.448 108.836 0.612 0.004 0.516 H7 C13 #12 H9 5 1 5 0 111.355 108.836 2.519 0.071 0.516 H8 C13 #12 H9 5 1 5 0 109.648 108.836 0.812 0.007 0.516 TOTAL ANGLE STRAIN ENERGY = 5.0419 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 C6 37 37 37 0 120.088 0.111 0.020 -0.002 -0.411 C6 C1 #1 C2 37 37 37 0 120.088 0.111 0.020 -0.002 -0.411 C2 C1 #1 H2 37 37 5 0 119.924 -0.647 0.020 -0.008 0.250 H2 C1 #1 C2 5 37 37 0 119.924 -0.647 0.004 -0.002 0.279 C6 C1 #1 H2 37 37 5 0 119.985 -0.586 0.020 -0.008 0.250 H2 C1 #1 C6 5 37 37 0 119.985 -0.586 0.004 -0.002 0.279 C1 C2 #2 C3 37 37 37 0 119.974 -0.003 0.020 0.000 -0.411 C3 C2 #2 C1 37 37 37 0 119.974 -0.003 0.022 0.000 -0.411 C1 C2 #2 H3 37 37 5 0 120.042 -0.529 0.020 -0.007 0.250 H3 C2 #2 C1 5 37 37 0 120.042 -0.529 0.004 -0.001 0.279 C3 C2 #2 H3 37 37 5 0 119.983 -0.588 0.022 -0.008 0.250 H3 C2 #2 C3 5 37 37 0 119.983 -0.588 0.004 -0.001 0.279 C2 C3 #3 C4 37 37 37 0 120.326 0.349 0.022 -0.008 -0.411 C4 C3 #3 C2 37 37 37 0 120.326 0.349 0.028 -0.010 -0.411 C2 C3 #3 H4 37 37 5 0 119.303 -1.268 0.022 -0.018 0.250 H4 C3 #3 C2 5 37 37 0 119.303 -1.268 0.005 -0.004 0.279 C4 C3 #3 H4 37 37 5 0 120.372 -0.199 0.028 -0.004 0.250 H4 C3 #3 C4 5 37 37 0 120.372 -0.199 0.005 -0.001 0.279 C3 C4 #4 C5 37 37 37 0 119.393 -0.584 0.028 0.017 -0.411 C5 C4 #4 C3 37 37 37 0 119.393 -0.584 0.028 0.017 -0.411 C3 C4 #4 C7 37 37 3 1 118.071 3.596 0.028 0.055 0.217 C7 C4 #4 C3 3 37 37 1 118.071 3.596 0.033 0.053 0.179 C5 C4 #4 C7 37 37 3 1 122.536 8.061 0.028 0.124 0.217 C7 C4 #4 C5 3 37 37 1 122.536 8.061 0.033 0.118 0.179 C4 C5 #5 C6 37 37 37 0 120.049 0.072 0.028 -0.002 -0.411 C6 C5 #5 C4 37 37 37 0 120.049 0.072 0.023 -0.002 -0.411 C4 C5 #5 H5 37 37 5 0 121.620 1.049 0.028 0.019 0.250 H5 C5 #5 C4 5 37 37 0 121.620 1.049 0.002 0.002 0.279 C6 C5 #5 H5 37 37 5 0 118.293 -2.278 0.023 -0.034 0.250 H5 C5 #5 C6 5 37 37 0 118.293 -2.278 0.002 -0.004 0.279 C1 C6 #6 C5 37 37 37 0 120.166 0.189 0.020 -0.004 -0.411 C5 C6 #6 C1 37 37 37 0 120.166 0.189 0.023 -0.005 -0.411 C1 C6 #6 H6 37 37 5 0 119.790 -0.781 0.020 -0.010 0.250 H6 C6 #6 C1 5 37 37 0 119.790 -0.781 0.004 -0.002 0.279 C5 C6 #6 H6 37 37 5 0 120.041 -0.530 0.023 -0.008 0.250 H6 C6 #6 C5 5 37 37 0 120.041 -0.530 0.004 -0.001 0.279 C4 C7 #7 N1 37 3 43 1 115.578 5.195 0.033 0.127 0.300 N1 C7 #7 C4 43 3 37 1 115.578 5.195 -0.020 -0.079 0.300 C4 C7 #7 O3 37 3 7 2 121.293 1.325 0.033 0.001 0.007 O3 C7 #7 C4 7 3 37 2 121.293 1.325 -0.002 -0.004 0.707 N1 C7 #7 O3 43 3 7 0 123.064 -1.485 -0.020 0.022 0.300 O3 C7 #7 N1 7 3 43 0 123.064 -1.485 -0.002 0.002 0.300 C7 N1 #8 S1 3 43 18 0 124.983 3.495 -0.020 -0.053 0.300 S1 N1 #8 C7 18 43 3 0 124.983 3.495 -0.053 -0.232 0.500 C7 N1 #8 H1 3 43 28 0 121.992 4.528 -0.020 -0.069 0.300 H1 N1 #8 C7 28 43 3 0 121.992 4.528 -0.014 -0.015 0.100 S1 N1 #8 H1 18 43 28 0 112.669 -4.212 -0.053 0.196 0.350 H1 N1 #8 S1 28 43 18 0 112.669 -4.212 -0.014 0.007 0.050 N1 S1 #9 O1 43 18 32 0 104.491 -4.057 -0.053 0.152 0.281 O1 S1 #9 N1 32 18 43 0 104.491 -4.057 -0.001 0.003 0.384 N1 S1 #9 O2 43 18 32 0 109.103 0.555 -0.053 -0.021 0.281 O2 S1 #9 N1 32 18 43 0 109.103 0.555 -0.006 -0.003 0.384 N1 S1 #9 C13 43 18 1 0 103.674 5.660 -0.053 -0.457 0.607 C13 S1 #9 N1 1 18 43 0 103.674 5.660 0.011 -0.001 -0.008 O1 S1 #9 O2 32 18 32 0 120.755 -0.169 -0.001 0.000 0.404 O2 S1 #9 O1 32 18 32 0 120.755 -0.169 -0.006 0.001 0.404 O1 S1 #9 C13 32 18 1 0 107.512 0.446 -0.001 0.000 0.390 C13 S1 #9 O1 1 18 32 0 107.512 0.446 0.011 -0.001 -0.091 O2 S1 #9 C13 32 18 1 0 109.905 2.839 -0.006 -0.016 0.390 C13 S1 #9 O2 1 18 32 0 109.905 2.839 0.011 -0.007 -0.091 S1 C13 #12 H7 18 1 5 0 109.757 2.902 0.011 0.017 0.218 H7 C13 #12 S1 5 1 18 0 109.757 2.902 -0.003 -0.003 0.121 S1 C13 #12 H8 18 1 5 0 107.642 0.787 0.011 0.005 0.218 H8 C13 #12 S1 5 1 18 0 107.642 0.787 0.000 0.000 0.121 S1 C13 #12 H9 18 1 5 0 108.914 2.059 0.011 0.012 0.218 H9 C13 #12 S1 5 1 18 0 108.914 2.059 -0.001 -0.001 0.121 H7 C13 #12 H8 5 1 5 0 109.448 0.612 -0.003 -0.001 0.115 H8 C13 #12 H7 5 1 5 0 109.448 0.612 0.000 0.000 0.115 H7 C13 #12 H9 5 1 5 0 111.355 2.519 -0.003 -0.002 0.115 H9 C13 #12 H7 5 1 5 0 111.355 2.519 -0.001 -0.001 0.115 H8 C13 #12 H9 5 1 5 0 109.648 0.812 0.000 0.000 0.115 H9 C13 #12 H8 5 1 5 0 109.648 0.812 -0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1732 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 C1 C6 H2 #15 37 37 37 5 -0.553 0.000 0.015 C2 C1 H2 C6 #6 37 37 5 37 0.552 0.000 0.015 C6 C1 H2 C2 #2 37 37 5 37 -0.553 0.000 0.015 C1 C2 C3 H3 #16 37 37 37 5 0.215 0.000 0.015 C1 C2 H3 C3 #3 37 37 5 37 -0.216 0.000 0.015 C3 C2 H3 C1 #1 37 37 5 37 0.215 0.000 0.015 C2 C3 C4 H4 #17 37 37 37 5 0.000 0.000 0.015 C2 C3 H4 C4 #4 37 37 5 37 0.000 0.000 0.015 C4 C3 H4 C2 #2 37 37 5 37 0.000 0.000 0.015 C3 C4 C5 C7 #7 37 37 37 3 -0.232 0.000 0.027 C3 C4 C7 C5 #5 37 37 3 37 0.229 0.000 0.027 C5 C4 C7 C3 #3 37 37 3 37 -0.240 0.000 0.027 C4 C5 C6 H5 #18 37 37 37 5 1.922 0.001 0.015 C4 C5 H5 C6 #6 37 37 5 37 -1.954 0.001 0.015 C6 C5 H5 C4 #4 37 37 5 37 1.889 0.001 0.015 C1 C6 C5 H6 #19 37 37 37 5 -0.596 0.000 0.015 C1 C6 H6 C5 #5 37 37 5 37 0.594 0.000 0.015 C5 C6 H6 C1 #1 37 37 5 37 -0.595 0.000 0.015 C4 C7 N1 O3 #14 37 3 43 7 -2.419 0.015 0.116 C4 C7 O3 N1 #8 37 3 7 43 2.554 0.017 0.116 N1 C7 O3 C4 #4 43 3 7 37 -2.604 0.017 0.116 C7 N1 S1 H1 #13 3 43 18 28 6.244 0.000 0.000 C7 N1 H1 S1 #9 3 43 28 18 -6.031 0.000 0.000 S1 N1 H1 C7 #7 18 43 28 3 5.542 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0531 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 C3 #3 C4 37 37 37 37 0 0.242 0.000 0.000 7.000 0.000 C1 C2 #2 C3 #3 H4 37 37 37 5 0 -179.764 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 C4 37 37 37 37 0 -0.118 0.000 0.000 7.000 0.000 C1 C6 #6 C5 #5 H5 37 37 37 5 0 177.700 0.011 0.000 7.000 0.000 C2 C1 #1 C6 #6 C5 37 37 37 37 0 -0.394 0.000 0.000 7.000 0.000 C2 C1 #1 C6 #6 H6 37 37 37 5 0 178.919 0.002 0.000 7.000 0.000 C2 C3 #3 C4 #4 C5 37 37 37 37 0 -0.747 0.001 0.000 7.000 0.000 C2 C3 #3 C4 #4 C7 37 37 37 3 0 178.990 0.002 0.000 7.000 0.000 C3 C2 #2 C1 #1 C6 37 37 37 37 0 0.332 0.000 0.000 7.000 0.000 C3 C2 #2 C1 #1 H2 37 37 37 5 0 179.693 0.000 0.000 7.000 0.000 C3 C4 #4 C5 #5 C6 37 37 37 37 0 0.683 0.001 0.000 7.000 0.000 C3 C4 #4 C5 #5 H5 37 37 37 5 0 -177.059 0.018 0.000 7.000 0.000 C3 C4 #4 C7 #7 N1 37 37 3 43 1 -156.801 0.243 -0.241 3.385 -0.838 C3 C4 #4 C7 #7 O3 37 37 3 7 1 20.368 0.273 0.000 2.256 0.000 C4 C3 #3 C2 #2 H3 37 37 37 5 0 179.993 0.000 0.000 7.000 0.000 C4 C5 #5 C6 #6 H6 37 37 37 5 0 -179.429 0.001 0.000 7.000 0.000 C4 C7 #7 N1 #8 S1 37 3 43 18 2 -172.982 0.111 -0.701 4.871 1.225 C4 C7 #7 N1 #8 H1 37 3 43 28 2 14.386 0.988 -0.086 5.073 0.878 C5 C4 #4 C3 #3 H4 37 37 37 5 0 179.260 0.001 0.000 7.000 0.000 C5 C4 #4 C7 #7 N1 37 37 3 43 1 22.927 -0.288 -0.241 3.385 -0.838 C5 C4 #4 C7 #7 O3 37 37 3 7 1 -159.904 0.266 0.000 2.256 0.000 C5 C6 #6 C1 #1 H2 37 37 37 5 0 -179.755 0.000 0.000 7.000 0.000 C6 C1 #1 C2 #2 H3 37 37 37 5 0 -179.420 0.001 0.000 7.000 0.000 C6 C5 #5 C4 #4 C7 37 37 37 3 0 -179.041 0.002 0.000 7.000 0.000 C7 C4 #4 C3 #3 H4 3 37 37 5 0 -1.004 0.002 0.000 7.000 0.000 C7 C4 #4 C5 #5 H5 3 37 37 5 0 3.216 0.022 0.000 7.000 0.000 C7 N1 #8 S1 #9 O1 3 43 18 32 0 -174.096 0.004 0.653 0.254 0.000 C7 N1 #8 S1 #9 O2 3 43 18 32 0 55.478 0.684 0.653 0.254 0.000 C7 N1 #8 S1 #9 C13 3 43 18 1 0 -61.592 -2.396 -0.392 -2.724 0.312 N1 S1 #9 C13 #12 H7 43 18 1 5 0 69.081 -0.353 0.000 -0.412 0.121 N1 S1 #9 C13 #12 H8 43 18 1 5 0 -171.877 -0.003 0.000 -0.412 0.121 N1 S1 #9 C13 #12 H9 43 18 1 5 0 -53.065 -0.259 0.000 -0.412 0.121 S1 N1 #8 C7 #7 O3 18 43 3 7 0 9.905 -0.843 -0.880 5.091 -0.129 O1 S1 #9 N1 #8 H1 32 18 43 28 0 -0.864 0.528 0.528 0.342 0.000 O1 S1 #9 C13 #12 H7 32 18 1 5 0 179.373 0.000 0.000 0.585 0.388 O1 S1 #9 C13 #12 H8 32 18 1 5 0 -61.585 0.453 0.000 0.585 0.388 O1 S1 #9 C13 #12 H9 32 18 1 5 0 57.227 0.416 0.000 0.585 0.388 O2 S1 #9 N1 #8 H1 32 18 43 28 0 -131.291 0.283 0.528 0.342 0.000 O2 S1 #9 C13 #12 H7 32 18 1 5 0 -47.426 0.358 0.000 0.585 0.388 O2 S1 #9 C13 #12 H8 32 18 1 5 0 71.615 0.562 0.000 0.585 0.388 O2 S1 #9 C13 #12 H9 32 18 1 5 0 -169.573 0.047 0.000 0.585 0.388 C13 S1 #9 N1 #8 H1 1 18 43 28 0 111.639 -2.212 -1.508 -1.816 -0.175 H1 N1 #8 C7 #7 O3 28 43 3 7 0 -162.727 0.371 0.536 5.276 -0.556 H2 C1 #1 C2 #2 H3 5 37 37 5 0 -0.058 0.000 0.000 7.000 0.000 H2 C1 #1 C6 #6 H6 5 37 37 5 0 -0.442 0.000 0.000 7.000 0.000 H3 C2 #2 C3 #3 H4 5 37 37 5 0 -0.013 0.000 0.000 7.000 0.000 H5 C5 #5 C6 #6 H6 5 37 37 5 0 -1.612 0.006 0.000 7.000 0.000 TOTAL TORSION STRAIN ENERGY = -0.6951 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -87.909 18.512 38.065 -19.553 -105.654 -0.768 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C4 #4 C1 #1 2.800 3.884 5.712 -1.829 -1.130 4.193 0.068 C5 #5 C2 #2 2.795 3.951 5.800 -1.849 1.969 4.193 0.068 C6 #6 C3 #3 2.790 4.022 5.893 -1.871 1.973 4.193 0.068 C7 #7 C1 #1 4.289 -0.062 0.037 -0.099 -8.267 4.095 0.067 C7 #7 C2 #2 3.772 -0.041 0.187 -0.229 -7.038 4.095 0.067 C7 #7 C6 #6 3.809 -0.048 0.167 -0.215 -6.972 4.095 0.067 N1 #8 C3 #3 3.685 -0.029 0.224 -0.253 7.944 4.055 0.068 N1 #8 C5 #5 2.890 1.966 3.177 -1.211 10.092 4.055 0.068 N1 #8 C6 #6 4.270 -0.062 0.035 -0.097 9.158 4.055 0.068 S1 #9 C4 #4 4.028 -0.132 0.167 -0.299 7.016 4.100 0.133 S1 #9 C5 #5 4.506 -0.104 0.039 -0.144 -14.572 4.100 0.133 O1 #10 C7 #7 3.801 -0.068 0.073 -0.142 -30.267 3.823 0.068 O2 #11 C4 #4 4.499 -0.043 0.012 -0.055 -4.090 3.955 0.064 O2 #11 C7 #7 3.163 0.212 0.680 -0.468 -36.286 3.823 0.068 C13 #12 C4 #4 4.659 -0.044 0.012 -0.055 0.639 4.075 0.067 C13 #12 C7 #7 3.275 0.214 0.680 -0.466 5.674 3.961 0.068 H1 #13 C4 #4 2.639 0.306 0.632 -0.326 3.353 3.403 0.031 H1 #13 C5 #5 2.629 0.323 0.657 -0.333 -7.808 3.403 0.031 H1 #13 O1 #10 2.456 -0.019 0.023 -0.041 -27.137 2.494 0.019 H1 #13 C13 #12 3.342 -0.032 0.026 -0.058 3.244 3.276 0.033 O3 #14 C2 #2 4.207 -0.052 0.024 -0.076 6.669 3.916 0.061 O3 #14 C3 #3 2.819 1.573 2.593 -1.019 7.423 3.916 0.061 O3 #14 C5 #5 3.617 -0.039 0.165 -0.204 5.807 3.916 0.061 O3 #14 S1 #9 3.041 0.715 1.791 -1.076 -61.209 3.784 0.130 O3 #14 O2 #11 3.182 -0.009 0.306 -0.315 38.069 3.559 0.076 O3 #14 C13 #12 3.138 0.155 0.577 -0.421 -6.246 3.747 0.067 H2 #15 C3 #3 3.401 -0.004 0.096 -0.100 -1.624 3.793 0.025 H2 #15 C4 #4 3.888 -0.024 0.018 -0.042 1.090 3.793 0.025 H2 #15 C5 #5 3.405 -0.005 0.094 -0.099 -1.622 3.793 0.025 H3 #16 C4 #4 3.412 -0.006 0.092 -0.098 0.930 3.793 0.025 H3 #16 C5 #5 3.883 -0.024 0.018 -0.042 -1.900 3.793 0.025 H3 #16 C6 #6 3.401 -0.004 0.095 -0.100 -1.624 3.793 0.025 H3 #16 H2 #15 2.481 0.054 0.193 -0.139 2.214 2.970 0.022 H4 #17 C1 #1 3.398 -0.004 0.097 -0.101 -1.625 3.793 0.025 H4 #17 C5 #5 3.413 -0.006 0.092 -0.098 -1.618 3.793 0.025 H4 #17 C6 #6 3.879 -0.024 0.018 -0.042 -1.902 3.793 0.025 H4 #17 C7 #7 2.680 0.528 0.921 -0.393 9.853 3.633 0.027 H4 #17 O3 #14 2.536 0.370 0.754 -0.384 -10.980 3.280 0.036 H4 #17 H3 #16 2.472 0.058 0.200 -0.142 2.222 2.970 0.022 H5 #18 C1 #1 3.391 -0.003 0.099 -0.102 -1.628 3.793 0.025 H5 #18 C2 #2 3.881 -0.024 0.018 -0.042 -1.901 3.793 0.025 H5 #18 C3 #3 3.418 -0.007 0.090 -0.097 -1.616 3.793 0.025 H5 #18 C7 #7 2.793 0.305 0.606 -0.302 9.462 3.633 0.027 H5 #18 N1 #8 2.633 0.560 0.981 -0.421 -14.747 3.563 0.030 H5 #18 S1 #9 4.089 -0.039 0.012 -0.051 16.040 3.643 0.054 H5 #18 H1 #13 2.163 0.209 0.430 -0.221 9.452 2.792 0.021 H6 #19 C2 #2 3.400 -0.004 0.096 -0.100 -1.624 3.793 0.025 H6 #19 C3 #3 3.878 -0.024 0.018 -0.042 -1.902 3.793 0.025 H6 #19 C4 #4 3.411 -0.006 0.092 -0.098 0.930 3.793 0.025 H6 #19 H2 #15 2.479 0.055 0.195 -0.140 2.216 2.970 0.022 H6 #19 H5 #18 2.457 0.067 0.215 -0.148 2.235 2.970 0.022 H7 #20 C7 #7 3.080 0.046 0.207 -0.161 0.000 3.633 0.027 H7 #20 N1 #8 2.988 0.067 0.254 -0.187 0.000 3.563 0.030 H7 #20 O1 #10 3.534 -0.032 0.018 -0.050 0.000 3.368 0.034 H7 #20 O2 #11 2.828 0.076 0.290 -0.215 0.000 3.368 0.034 H7 #20 O3 #14 2.550 0.341 0.711 -0.370 0.000 3.280 0.036 H8 #21 N1 #8 3.643 -0.029 0.022 -0.051 0.000 3.563 0.030 H8 #21 O1 #10 2.851 0.061 0.265 -0.204 0.000 3.368 0.034 H8 #21 O2 #11 2.971 0.007 0.163 -0.156 0.000 3.368 0.034 H9 #22 C7 #7 3.428 -0.023 0.057 -0.080 0.000 3.633 0.027 H9 #22 N1 #8 2.838 0.191 0.451 -0.260 0.000 3.563 0.030 H9 #22 O1 #10 2.837 0.069 0.280 -0.210 0.000 3.368 0.034 H9 #22 O2 #11 3.546 -0.031 0.018 -0.049 0.000 3.368 0.034 H9 #22 O3 #14 3.486 -0.032 0.016 -0.048 0.000 3.280 0.036 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: SULFURIC ACID, C2 981051422 New Structure Name/Conformational Index: SO12A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL S1 #1 SO4 O2 #2 OSO3 O3 #3 OSO3 O4 #4 O2S O5 #5 O2S H6 #6 HOS H7 #7 HOS OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE S1 #1 18 O2 #2 6 O3 #3 6 O4 #4 32 O5 #5 32 H6 #6 33 H7 #7 33 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE S1 #1 0.000 O2 #2 0.000 O3 #3 0.000 O4 #4 0.000 O5 #5 0.000 H6 #6 0.000 H7 #7 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE S1 #1 1.667 O2 #2 -0.684 O3 #3 -0.684 O4 #4 -0.650 O5 #5 -0.650 H6 #6 0.500 H7 #7 0.500 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -142.92205 Bond Stretching 0.71507 Angle Bending 3.22063 Out-of-Plane Bending 0.00000 Stretch-Bend 0.37149 Bond Torsion Rotatable Bonds 2.70370 Ring Bonds 0.00000 Total Torsion 2.70370 Nonbonded vdW Repulsion 0.06794 vdW Attraction -0.14630 Net vdW -0.07836 Electrostatic -149.85458 RMS gradient = 3.58E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- S1 #1 O2 #2 18 6 0 1.604 1.630 -0.026 0.268 5.326 S1 #1 O3 #3 18 6 0 1.604 1.630 -0.026 0.270 5.326 S1 #1 O4 #4 18 32 0 1.441 1.450 -0.009 0.068 10.748 S1 #1 O5 #5 18 32 0 1.441 1.450 -0.009 0.068 10.748 O2 #2 H6 #6 6 33 0 0.980 0.986 -0.006 0.021 7.143 O3 #3 H7 #7 6 33 0 0.980 0.986 -0.006 0.021 7.143 TOTAL BOND STRAIN ENERGY = 0.7151 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- O2 S1 #1 O3 6 18 6 0 101.105 103.052 -1.947 0.162 1.922 O2 S1 #1 O4 6 18 32 0 108.374 108.063 0.311 0.004 1.837 O2 S1 #1 O5 6 18 32 0 106.420 108.063 -1.643 0.110 1.837 O3 S1 #1 O4 6 18 32 0 106.422 108.063 -1.641 0.110 1.837 O3 S1 #1 O5 6 18 32 0 108.370 108.063 0.307 0.004 1.837 O4 S1 #1 O5 32 18 32 0 123.867 120.924 2.943 0.292 1.569 S1 O2 #2 H6 18 6 33 0 107.150 115.364 -8.214 1.270 0.812 S1 O3 #3 H7 18 6 33 0 107.151 115.364 -8.213 1.270 0.812 TOTAL ANGLE STRAIN ENERGY = 3.2206 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- O2 S1 #1 O3 6 18 6 0 101.105 -1.947 -0.026 0.011 0.088 O3 S1 #1 O2 6 18 6 0 101.105 -1.947 -0.026 0.011 0.088 O2 S1 #1 O4 6 18 32 0 108.374 0.311 -0.026 -0.002 0.123 O4 S1 #1 O2 32 18 6 0 108.374 0.311 -0.009 -0.003 0.369 O2 S1 #1 O5 6 18 32 0 106.420 -1.643 -0.026 0.013 0.123 O5 S1 #1 O2 32 18 6 0 106.420 -1.643 -0.009 0.014 0.369 O3 S1 #1 O4 6 18 32 0 106.422 -1.641 -0.026 0.013 0.123 O4 S1 #1 O3 32 18 6 0 106.422 -1.641 -0.009 0.014 0.369 O3 S1 #1 O5 6 18 32 0 108.370 0.307 -0.026 -0.002 0.123 O5 S1 #1 O3 32 18 6 0 108.370 0.307 -0.009 -0.003 0.369 O4 S1 #1 O5 32 18 32 0 123.867 2.943 -0.009 -0.028 0.404 O5 S1 #1 O4 32 18 32 0 123.867 2.943 -0.009 -0.028 0.404 S1 O2 #2 H6 18 6 33 0 107.150 -8.214 -0.026 0.164 0.309 H6 O2 #2 S1 33 6 18 0 107.150 -8.214 -0.006 0.016 0.120 S1 O3 #3 H7 18 6 33 0 107.151 -8.213 -0.026 0.165 0.309 H7 O3 #3 S1 33 6 18 0 107.151 -8.213 -0.006 0.016 0.120 TOTAL STRETCH-BEND STRAIN ENERGY = 0.3715 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ O2 S1 #1 O3 #3 H7 6 18 6 33 0 86.072 -0.490 -1.623 0.204 0.438 O3 S1 #1 O2 #2 H6 6 18 6 33 0 86.077 -0.490 -1.623 0.204 0.438 O4 S1 #1 O2 #2 H6 32 18 6 33 0 -162.283 0.116 1.616 0.425 0.191 O4 S1 #1 O3 #3 H7 32 18 6 33 0 -27.054 1.726 1.616 0.425 0.191 O5 S1 #1 O2 #2 H6 32 18 6 33 0 -27.043 1.726 1.616 0.425 0.191 O5 S1 #1 O3 #3 H7 32 18 6 33 0 -162.292 0.116 1.616 0.425 0.191 TOTAL TORSION STRAIN ENERGY = 2.7037 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -147.229 -0.078 0.068 -0.146 -149.855 2.704 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS H6 #6 O5 #5 2.403 -0.018 0.030 -0.048 -33.000 2.494 0.019 H7 #7 O4 #4 2.403 -0.018 0.030 -0.048 -33.000 2.494 0.019 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYL-SO2-NH(-)-METHYL ANION 981051422 New Structure Name/Conformational Index: SO15A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C2 #1 CR S1 #2 SO2N O2 #3 O2S O1 #4 O2S N1 #5 NM C1 #6 CR H2 #7 HC H3 #8 HC H4 #9 HC H1 #10 HC H5 #11 HC H6 #12 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C2 #1 1 S1 #2 18 O2 #3 32 O1 #4 32 N1 #5 62 C1 #6 1 H2 #7 5 H3 #8 5 H4 #9 5 H1 #10 5 H5 #11 5 H6 #12 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C2 #1 0.000 S1 #2 0.000 O2 #3 0.000 O1 #4 0.000 N1 #5 -1.000 C1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H1 #10 0.000 H5 #11 0.000 H6 #12 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C2 #1 0.105 S1 #2 0.735 O2 #3 -0.650 O1 #4 -0.650 N1 #5 -0.490 C1 #6 -0.050 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H1 #10 0.000 H5 #11 0.000 H6 #12 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 14.98726 Bond Stretching 0.45479 Angle Bending 4.81930 Out-of-Plane Bending 0.00000 Stretch-Bend -0.43102 Bond Torsion Rotatable Bonds 2.89212 Ring Bonds 0.00000 Total Torsion 2.89212 Nonbonded vdW Repulsion 7.34465 vdW Attraction -4.78784 Net vdW 2.55681 Electrostatic 4.69526 RMS gradient = 2.26E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C2 #1 S1 #2 1 18 0 1.781 1.772 0.009 0.017 3.258 C2 #1 H2 #7 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #1 H3 #8 1 5 0 1.092 1.093 -0.001 0.000 4.766 C2 #1 H4 #9 1 5 0 1.092 1.093 -0.001 0.000 4.766 S1 #2 O2 #3 18 32 0 1.460 1.450 0.010 0.081 10.748 S1 #2 O1 #4 18 32 0 1.460 1.450 0.010 0.081 10.748 S1 #2 N1 #5 18 62 0 1.594 1.570 0.024 0.212 5.510 N1 #5 C1 #6 62 1 0 1.457 1.444 0.013 0.052 4.456 C1 #6 H1 #10 1 5 0 1.097 1.093 0.004 0.004 4.766 C1 #6 H5 #11 1 5 0 1.096 1.093 0.003 0.003 4.766 C1 #6 H6 #12 1 5 0 1.096 1.093 0.003 0.004 4.766 TOTAL BOND STRAIN ENERGY = 0.4548 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- S1 C2 #1 H2 18 1 5 0 108.204 106.855 1.349 0.026 0.663 S1 C2 #1 H3 18 1 5 0 109.349 106.855 2.494 0.089 0.663 S1 C2 #1 H4 18 1 5 0 109.354 106.855 2.499 0.089 0.663 H2 C2 #1 H3 5 1 5 0 109.563 108.836 0.727 0.006 0.516 H2 C2 #1 H4 5 1 5 0 109.569 108.836 0.733 0.006 0.516 H3 C2 #1 H4 5 1 5 0 110.758 108.836 1.922 0.041 0.516 C2 S1 #2 O2 1 18 32 0 103.459 107.066 -3.607 0.423 1.446 C2 S1 #2 O1 1 18 32 0 103.459 107.066 -3.607 0.423 1.446 C2 S1 #2 N1 1 18 62 0 99.354 102.402 -3.048 0.286 1.374 O2 S1 #2 O1 32 18 32 0 115.556 120.924 -5.368 1.028 1.569 O2 S1 #2 N1 32 18 62 0 115.819 121.426 -5.607 0.950 1.326 O1 S1 #2 N1 32 18 62 0 115.816 121.426 -5.610 0.951 1.326 S1 N1 #5 C1 18 62 1 0 112.216 109.273 2.943 0.245 1.316 N1 C1 #6 H1 62 1 5 0 112.826 113.035 -0.209 0.001 0.655 N1 C1 #6 H5 62 1 5 0 110.562 113.035 -2.473 0.089 0.655 N1 C1 #6 H6 62 1 5 0 112.830 113.035 -0.205 0.001 0.655 H1 C1 #6 H5 5 1 5 0 106.280 108.836 -2.556 0.075 0.516 H1 C1 #6 H6 5 1 5 0 107.638 108.836 -1.198 0.016 0.516 H5 C1 #6 H6 5 1 5 0 106.281 108.836 -2.555 0.075 0.516 TOTAL ANGLE STRAIN ENERGY = 4.8193 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- S1 C2 #1 H2 18 1 5 0 108.204 1.349 0.009 0.006 0.218 H2 C2 #1 S1 5 1 18 0 108.204 1.349 0.000 0.000 0.121 S1 C2 #1 H3 18 1 5 0 109.349 2.494 0.009 0.012 0.218 H3 C2 #1 S1 5 1 18 0 109.349 2.494 -0.001 0.000 0.121 S1 C2 #1 H4 18 1 5 0 109.354 2.499 0.009 0.012 0.218 H4 C2 #1 S1 5 1 18 0 109.354 2.499 -0.001 0.000 0.121 H2 C2 #1 H3 5 1 5 0 109.563 0.727 0.000 0.000 0.115 H3 C2 #1 H2 5 1 5 0 109.563 0.727 -0.001 0.000 0.115 H2 C2 #1 H4 5 1 5 0 109.569 0.733 0.000 0.000 0.115 H4 C2 #1 H2 5 1 5 0 109.569 0.733 -0.001 0.000 0.115 H3 C2 #1 H4 5 1 5 0 110.758 1.922 -0.001 0.000 0.115 H4 C2 #1 H3 5 1 5 0 110.758 1.922 -0.001 0.000 0.115 C2 S1 #2 O2 1 18 32 0 103.459 -3.607 0.009 0.007 -0.091 O2 S1 #2 C2 32 18 1 0 103.459 -3.607 0.010 -0.037 0.390 C2 S1 #2 O1 1 18 32 0 103.459 -3.607 0.009 0.007 -0.091 O1 S1 #2 C2 32 18 1 0 103.459 -3.607 0.010 -0.036 0.390 C2 S1 #2 N1 1 18 62 0 99.354 -3.048 0.009 -0.020 0.300 N1 S1 #2 C2 62 18 1 0 99.354 -3.048 0.024 -0.054 0.300 O2 S1 #2 O1 32 18 32 0 115.556 -5.368 0.010 -0.056 0.404 O1 S1 #2 O2 32 18 32 0 115.556 -5.368 0.010 -0.056 0.404 O2 S1 #2 N1 32 18 62 0 115.819 -5.607 0.010 -0.044 0.300 N1 S1 #2 O2 62 18 32 0 115.819 -5.607 0.024 -0.100 0.300 O1 S1 #2 N1 32 18 62 0 115.816 -5.610 0.010 -0.044 0.300 N1 S1 #2 O1 62 18 32 0 115.816 -5.610 0.024 -0.100 0.300 S1 N1 #5 C1 18 62 1 0 112.216 2.943 0.024 0.088 0.500 C1 N1 #5 S1 1 62 18 0 112.216 2.943 0.013 0.029 0.300 N1 C1 #6 H1 62 1 5 0 112.826 -0.209 0.013 -0.002 0.300 H1 C1 #6 N1 5 1 62 0 112.826 -0.209 0.004 0.000 0.100 N1 C1 #6 H5 62 1 5 0 110.562 -2.473 0.013 -0.024 0.300 H5 C1 #6 N1 5 1 62 0 110.562 -2.473 0.003 -0.002 0.100 N1 C1 #6 H6 62 1 5 0 112.830 -0.205 0.013 -0.002 0.300 H6 C1 #6 N1 5 1 62 0 112.830 -0.205 0.003 0.000 0.100 H1 C1 #6 H5 5 1 5 0 106.280 -2.556 0.004 -0.003 0.115 H5 C1 #6 H1 5 1 5 0 106.280 -2.556 0.003 -0.002 0.115 H1 C1 #6 H6 5 1 5 0 107.638 -1.198 0.004 -0.001 0.115 H6 C1 #6 H1 5 1 5 0 107.638 -1.198 0.003 -0.001 0.115 H5 C1 #6 H6 5 1 5 0 106.281 -2.555 0.003 -0.002 0.115 H6 C1 #6 H5 5 1 5 0 106.281 -2.555 0.003 -0.003 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = -0.4310 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C2 S1 #2 N1 #5 C1 1 18 62 1 0 -180.000 0.000 -0.403 -0.273 0.440 S1 N1 #5 C1 #6 H1 18 62 1 5 0 61.135 0.000 0.000 0.000 0.270 S1 N1 #5 C1 #6 H5 18 62 1 5 0 179.999 0.000 0.000 0.000 0.270 S1 N1 #5 C1 #6 H6 18 62 1 5 0 -61.133 0.000 0.000 0.000 0.270 O2 S1 #2 C2 #1 H2 32 18 1 5 0 60.447 0.443 0.000 0.585 0.388 O2 S1 #2 C2 #1 H3 32 18 1 5 0 179.726 0.000 0.000 0.585 0.388 O2 S1 #2 C2 #1 H4 32 18 1 5 0 -58.842 0.429 0.000 0.585 0.388 O2 S1 #2 N1 #5 C1 32 18 62 1 0 -70.017 0.574 0.291 0.385 0.582 O1 S1 #2 C2 #1 H2 32 18 1 5 0 -60.442 0.443 0.000 0.585 0.388 O1 S1 #2 C2 #1 H3 32 18 1 5 0 58.837 0.429 0.000 0.585 0.388 O1 S1 #2 C2 #1 H4 32 18 1 5 0 -179.731 0.000 0.000 0.585 0.388 O1 S1 #2 N1 #5 C1 32 18 62 1 0 70.018 0.574 0.291 0.385 0.582 N1 S1 #2 C2 #1 H2 62 18 1 5 0 -179.996 0.000 0.000 0.000 -0.088 N1 S1 #2 C2 #1 H3 62 18 1 5 0 -60.717 0.000 0.000 0.000 -0.088 N1 S1 #2 C2 #1 H4 62 18 1 5 0 60.715 0.000 0.000 0.000 -0.088 TOTAL TORSION STRAIN ENERGY = 2.8921 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 10.144 2.557 7.345 -4.788 4.695 2.892 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS C1 #6 C2 #1 3.946 -0.068 0.066 -0.134 -0.328 3.938 0.068 C1 #6 O2 #3 3.173 0.168 0.610 -0.442 2.512 3.795 0.069 C1 #6 O1 #4 3.173 0.168 0.610 -0.442 2.512 3.795 0.069 H2 #7 O2 #3 2.775 0.117 0.359 -0.242 0.000 3.368 0.034 H2 #7 O1 #4 2.775 0.117 0.359 -0.242 0.000 3.368 0.034 H2 #7 N1 #5 3.533 -0.021 0.057 -0.078 0.000 3.763 0.026 H3 #8 O2 #3 3.489 -0.033 0.022 -0.055 0.000 3.368 0.034 H3 #8 O1 #4 2.780 0.113 0.352 -0.240 0.000 3.368 0.034 H3 #8 N1 #5 2.778 0.495 0.865 -0.370 0.000 3.763 0.026 H4 #9 O2 #3 2.780 0.112 0.352 -0.240 0.000 3.368 0.034 H4 #9 O1 #4 3.489 -0.033 0.022 -0.055 0.000 3.368 0.034 H4 #9 N1 #5 2.778 0.495 0.865 -0.370 0.000 3.763 0.026 H1 #10 S1 #2 2.817 0.554 1.129 -0.575 0.000 3.643 0.054 H1 #10 O2 #3 2.916 0.027 0.203 -0.176 0.000 3.368 0.034 H1 #10 O1 #4 3.589 -0.030 0.015 -0.045 0.000 3.368 0.034 H5 #11 S1 #2 3.498 -0.051 0.091 -0.141 0.000 3.643 0.054 H6 #12 S1 #2 2.817 0.554 1.129 -0.575 0.000 3.643 0.054 H6 #12 O2 #3 3.589 -0.030 0.015 -0.045 0.000 3.368 0.034 H6 #12 O1 #4 2.916 0.027 0.203 -0.176 0.000 3.368 0.034 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: (CH3)2C=S=O 981051422 New Structure Name/Conformational Index: SO16A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL C1 #1 CR C2 #2 CS=O S1 #3 =S=O O1 #4 O=S= C5 #5 CR H1 #6 HC H2 #7 HC H3 #8 HC H4 #9 HC H5 #10 HC H6 #11 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE C1 #1 1 C2 #2 3 S1 #3 74 O1 #4 7 C5 #5 1 H1 #6 5 H2 #7 5 H3 #8 5 H4 #9 5 H5 #10 5 H6 #11 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE C1 #1 0.000 C2 #2 0.000 S1 #3 0.000 O1 #4 0.000 C5 #5 0.000 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE C1 #1 0.061 C2 #2 0.197 S1 #3 0.181 O1 #4 -0.500 C5 #5 0.061 H1 #6 0.000 H2 #7 0.000 H3 #8 0.000 H4 #9 0.000 H5 #10 0.000 H6 #11 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 0.62881 Bond Stretching 0.04647 Angle Bending 1.21113 Out-of-Plane Bending 0.00000 Stretch-Bend 0.11522 Bond Torsion Rotatable Bonds -0.51804 Ring Bonds 0.00000 Total Torsion -0.51804 Nonbonded vdW Repulsion 9.12432 vdW Attraction -5.01616 Net vdW 4.10816 Electrostatic -4.33412 RMS gradient = 3.46E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- C1 #1 C2 #2 1 3 0 1.501 1.492 0.009 0.022 4.190 C1 #1 H1 #6 1 5 0 1.094 1.093 0.001 0.000 4.766 C1 #1 H2 #7 1 5 0 1.092 1.093 -0.001 0.000 4.766 C1 #1 H3 #8 1 5 0 1.094 1.093 0.001 0.000 4.766 C2 #2 S1 #3 3 74 0 1.641 1.639 0.002 0.001 5.204 C2 #2 C5 #5 3 1 0 1.500 1.492 0.008 0.021 4.190 S1 #3 O1 #4 74 7 0 1.489 1.490 -0.001 0.000 9.129 C5 #5 H4 #9 1 5 0 1.094 1.093 0.001 0.000 4.766 C5 #5 H5 #10 1 5 0 1.093 1.093 0.000 0.000 4.766 C5 #5 H6 #11 1 5 0 1.094 1.093 0.001 0.000 4.766 TOTAL BOND STRAIN ENERGY = 0.0465 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- C2 C1 #1 H1 3 1 5 0 108.951 108.385 0.566 0.005 0.650 C2 C1 #1 H2 3 1 5 0 112.986 108.385 4.601 0.292 0.650 C2 C1 #1 H3 3 1 5 0 108.953 108.385 0.568 0.005 0.650 H1 C1 #1 H2 5 1 5 0 108.652 108.836 -0.184 0.000 0.516 H1 C1 #1 H3 5 1 5 0 108.564 108.836 -0.272 0.001 0.516 H2 C1 #1 H3 5 1 5 0 108.645 108.836 -0.191 0.000 0.516 C1 C2 #2 S1 1 3 74 0 121.416 116.851 4.565 0.447 1.010 C1 C2 #2 C5 1 3 1 0 119.075 118.016 1.059 0.028 1.151 S1 C2 #2 C5 74 3 1 0 119.509 116.851 2.658 0.153 1.010 C2 S1 #3 O1 3 74 7 0 114.288 113.010 1.278 0.048 1.357 C2 C5 #5 H4 3 1 5 0 109.077 108.385 0.692 0.007 0.650 C2 C5 #5 H5 3 1 5 0 112.350 108.385 3.965 0.218 0.650 C2 C5 #5 H6 3 1 5 0 109.081 108.385 0.696 0.007 0.650 H4 C5 #5 H5 5 1 5 0 108.798 108.836 -0.038 0.000 0.516 H4 C5 #5 H6 5 1 5 0 108.667 108.836 -0.169 0.000 0.516 H5 C5 #5 H6 5 1 5 0 108.801 108.836 -0.035 0.000 0.516 TOTAL ANGLE STRAIN ENERGY = 1.2111 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- C2 C1 #1 H1 3 1 5 0 108.951 0.566 0.009 0.002 0.157 H1 C1 #1 C2 5 1 3 0 108.951 0.566 0.001 0.000 0.115 C2 C1 #1 H2 3 1 5 0 112.986 4.601 0.009 0.016 0.157 H2 C1 #1 C2 5 1 3 0 112.986 4.601 -0.001 -0.001 0.115 C2 C1 #1 H3 3 1 5 0 108.953 0.568 0.009 0.002 0.157 H3 C1 #1 C2 5 1 3 0 108.953 0.568 0.001 0.000 0.115 H1 C1 #1 H2 5 1 5 0 108.652 -0.184 0.001 0.000 0.115 H2 C1 #1 H1 5 1 5 0 108.652 -0.184 -0.001 0.000 0.115 H1 C1 #1 H3 5 1 5 0 108.564 -0.272 0.001 0.000 0.115 H3 C1 #1 H1 5 1 5 0 108.564 -0.272 0.001 0.000 0.115 H2 C1 #1 H3 5 1 5 0 108.645 -0.191 -0.001 0.000 0.115 H3 C1 #1 H2 5 1 5 0 108.645 -0.191 0.001 0.000 0.115 C1 C2 #2 S1 1 3 74 0 121.416 4.565 0.009 0.030 0.300 S1 C2 #2 C1 74 3 1 0 121.416 4.565 0.002 0.009 0.500 C1 C2 #2 C5 1 3 1 0 119.075 1.059 0.009 0.008 0.358 C5 C2 #2 C1 1 3 1 0 119.075 1.059 0.008 0.008 0.358 S1 C2 #2 C5 74 3 1 0 119.509 2.658 0.002 0.005 0.500 C5 C2 #2 S1 1 3 74 0 119.509 2.658 0.008 0.017 0.300 C2 S1 #3 O1 3 74 7 0 114.288 1.278 0.002 0.001 0.300 O1 S1 #3 C2 7 74 3 0 114.288 1.278 -0.001 -0.001 0.300 C2 C5 #5 H4 3 1 5 0 109.077 0.692 0.008 0.002 0.157 H4 C5 #5 C2 5 1 3 0 109.077 0.692 0.001 0.000 0.115 C2 C5 #5 H5 3 1 5 0 112.350 3.965 0.008 0.013 0.157 H5 C5 #5 C2 5 1 3 0 112.350 3.965 0.000 0.001 0.115 C2 C5 #5 H6 3 1 5 0 109.081 0.696 0.008 0.002 0.157 H6 C5 #5 C2 5 1 3 0 109.081 0.696 0.001 0.000 0.115 H4 C5 #5 H5 5 1 5 0 108.798 -0.038 0.001 0.000 0.115 H5 C5 #5 H4 5 1 5 0 108.798 -0.038 0.000 0.000 0.115 H4 C5 #5 H6 5 1 5 0 108.667 -0.169 0.001 0.000 0.115 H6 C5 #5 H4 5 1 5 0 108.667 -0.169 0.001 0.000 0.115 H5 C5 #5 H6 5 1 5 0 108.801 -0.035 0.000 0.000 0.115 H6 C5 #5 H5 5 1 5 0 108.801 -0.035 0.001 0.000 0.115 TOTAL STRETCH-BEND STRAIN ENERGY = 0.1152 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C1 C2 S1 C5 #5 1 3 74 1 0.000 0.000 0.130 C1 C2 C5 S1 #3 1 3 1 74 0.000 0.000 0.130 S1 C2 C5 C1 #1 74 3 1 1 0.000 0.000 0.130 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ C1 C2 #2 S1 #3 O1 1 3 74 7 0 0.001 0.000 0.000 19.349 0.000 C1 C2 #2 C5 #5 H4 1 3 1 5 0 59.280 0.008 -0.073 0.085 0.531 C1 C2 #2 C5 #5 H5 1 3 1 5 0 179.999 0.000 -0.073 0.085 0.531 C1 C2 #2 C5 #5 H6 1 3 1 5 0 -59.275 0.008 -0.073 0.085 0.531 S1 C2 #2 C1 #1 H1 74 3 1 5 0 -120.861 0.034 0.000 0.513 -0.344 S1 C2 #2 C1 #1 H2 74 3 1 5 0 0.002 -0.344 0.000 0.513 -0.344 S1 C2 #2 C1 #1 H3 74 3 1 5 0 120.857 0.034 0.000 0.513 -0.344 S1 C2 #2 C5 #5 H4 74 3 1 5 0 -120.722 0.035 0.000 0.513 -0.344 S1 C2 #2 C5 #5 H5 74 3 1 5 0 -0.002 -0.344 0.000 0.513 -0.344 S1 C2 #2 C5 #5 H6 74 3 1 5 0 120.724 0.035 0.000 0.513 -0.344 O1 S1 #3 C2 #2 C5 7 74 3 1 0 -179.998 0.000 0.000 19.349 0.000 C5 C2 #2 C1 #1 H1 1 3 1 5 0 59.138 0.008 -0.073 0.085 0.531 C5 C2 #2 C1 #1 H2 1 3 1 5 0 -180.000 0.000 -0.073 0.085 0.531 C5 C2 #2 C1 #1 H3 1 3 1 5 0 -59.145 0.008 -0.073 0.085 0.531 TOTAL TORSION STRAIN ENERGY = -0.5180 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -0.744 4.108 9.124 -5.016 -4.334 -0.518 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 C1 #1 3.036 0.314 0.835 -0.521 -2.461 3.747 0.067 C5 #5 O1 #4 4.006 -0.058 0.028 -0.086 -1.873 3.747 0.067 H1 #6 S1 #3 3.445 0.017 0.226 -0.210 0.000 3.929 0.044 H1 #6 C5 #5 2.843 0.206 0.466 -0.259 0.000 3.599 0.028 H2 #7 S1 #3 2.810 1.239 2.015 -0.776 0.000 3.929 0.044 H2 #7 O1 #4 2.533 0.376 0.762 -0.386 0.000 3.280 0.036 H2 #7 C5 #5 3.525 -0.028 0.037 -0.064 0.000 3.599 0.028 H3 #8 S1 #3 3.445 0.017 0.227 -0.210 0.000 3.929 0.044 H3 #8 C5 #5 2.843 0.206 0.465 -0.259 0.000 3.599 0.028 H4 #9 C1 #1 2.846 0.203 0.461 -0.258 0.000 3.599 0.028 H4 #9 S1 #3 3.424 0.025 0.243 -0.218 0.000 3.929 0.044 H4 #9 H3 #8 2.665 -0.004 0.083 -0.088 0.000 2.970 0.022 H5 #10 C1 #1 3.521 -0.028 0.037 -0.065 0.000 3.599 0.028 H5 #10 S1 #3 2.756 1.540 2.419 -0.879 0.000 3.929 0.044 H6 #11 C1 #1 2.846 0.203 0.461 -0.258 0.000 3.599 0.028 H6 #11 S1 #3 3.424 0.025 0.243 -0.218 0.000 3.929 0.044 H6 #11 H1 #6 2.665 -0.004 0.083 -0.088 0.000 2.970 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: METHYLTHIOSULFINATE ANION 981051422 New Structure Name/Conformational Index: SO18A ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL H2 #1 HC C2 #2 CR S1 #3 SSOM O1 #4 OSMS H1 #5 HC S2 #6 SSMO H7 #7 HC OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE H2 #1 5 C2 #2 1 S1 #3 73 O1 #4 32 H1 #5 5 S2 #6 72 H7 #7 5 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE H2 #1 0.000 C2 #2 0.000 S1 #3 0.000 O1 #4 -0.500 H1 #5 0.000 S2 #6 -0.500 H7 #7 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE H2 #1 0.000 C2 #2 0.088 S1 #3 0.212 O1 #4 -0.600 H1 #5 0.000 S2 #6 -0.700 H7 #7 0.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) 2.10304 Bond Stretching 0.00905 Angle Bending 0.47877 Out-of-Plane Bending 0.00000 Stretch-Bend -0.01718 Bond Torsion Rotatable Bonds 0.00412 Ring Bonds 0.00000 Total Torsion 0.00412 Nonbonded vdW Repulsion 3.34110 vdW Attraction -1.71281 Net vdW 1.62829 Electrostatic 0.00000 RMS gradient = 1.72E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- H2 #1 C2 #2 5 1 0 1.093 1.093 0.000 0.000 4.766 C2 #2 S1 #3 1 73 0 1.835 1.839 -0.004 0.002 2.608 C2 #2 H1 #5 1 5 0 1.093 1.093 0.000 0.000 4.766 C2 #2 H7 #7 1 5 0 1.093 1.093 0.000 0.000 4.766 S1 #3 O1 #4 73 32 0 1.510 1.510 0.000 0.000 8.427 S1 #3 S2 #6 73 72 0 2.041 2.035 0.006 0.007 2.628 TOTAL BOND STRAIN ENERGY = 0.0090 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H2 C2 #2 S1 5 1 73 0 107.944 107.153 0.791 0.009 0.633 H2 C2 #2 H1 5 1 5 0 108.949 108.836 0.113 0.000 0.516 H2 C2 #2 H7 5 1 5 0 109.270 108.836 0.434 0.002 0.516 S1 C2 #2 H1 73 1 5 0 109.659 107.153 2.506 0.086 0.633 S1 C2 #2 H7 73 1 5 0 110.343 107.153 3.190 0.138 0.633 H1 C2 #2 H7 5 1 5 0 110.619 108.836 1.783 0.036 0.516 C2 S1 #3 O1 1 73 32 0 100.696 100.180 0.516 0.009 1.590 C2 S1 #3 S2 1 73 72 0 98.666 96.166 2.500 0.199 1.481 O1 S1 #3 S2 32 73 72 0 115.106 115.134 -0.028 0.000 1.326 TOTAL ANGLE STRAIN ENERGY = 0.4788 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H2 C2 #2 S1 5 1 73 0 107.944 0.791 0.000 0.000 0.050 S1 C2 #2 H2 73 1 5 0 107.944 0.791 -0.004 -0.002 0.350 H2 C2 #2 H1 5 1 5 0 108.949 0.113 0.000 0.000 0.115 H1 C2 #2 H2 5 1 5 0 108.949 0.113 0.000 0.000 0.115 H2 C2 #2 H7 5 1 5 0 109.270 0.434 0.000 0.000 0.115 H7 C2 #2 H2 5 1 5 0 109.270 0.434 0.000 0.000 0.115 S1 C2 #2 H1 73 1 5 0 109.659 2.506 -0.004 -0.008 0.350 H1 C2 #2 S1 5 1 73 0 109.659 2.506 0.000 0.000 0.050 S1 C2 #2 H7 73 1 5 0 110.343 3.190 -0.004 -0.010 0.350 H7 C2 #2 S1 5 1 73 0 110.343 3.190 0.000 0.000 0.050 H1 C2 #2 H7 5 1 5 0 110.619 1.783 0.000 0.000 0.115 H7 C2 #2 H1 5 1 5 0 110.619 1.783 0.000 0.000 0.115 C2 S1 #3 O1 1 73 32 0 100.696 0.516 -0.004 -0.001 0.300 O1 S1 #3 C2 32 73 1 0 100.696 0.516 0.000 0.000 0.300 C2 S1 #3 S2 1 73 72 0 98.666 2.500 -0.004 -0.005 0.250 S2 S1 #3 C2 72 73 1 0 98.666 2.500 0.006 0.009 0.250 O1 S1 #3 S2 32 73 72 0 115.106 -0.028 0.000 0.000 0.250 S2 S1 #3 O1 72 73 32 0 115.106 -0.028 0.006 0.000 0.250 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0172 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- C2 S1 O1 S2 #6 1 73 32 72 61.034 0.000 0.000 C2 S1 S2 O1 #4 1 73 72 32 -60.416 0.000 0.000 O1 S1 S2 C2 #2 32 73 72 1 71.696 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion T O R S I O N A L --------------ATOMS-------------- ---ATOM TYPES--- FF TORSION STERIC --FORCE CONSTANTS-- I J K L I J K L CLASS ANGLE ENERGY V1 V2 V3 ------------------------------------------------------------------------------------------------------ H2 C2 #2 S1 #3 O1 5 1 73 32 0 -61.591 0.001 0.000 0.000 0.509 H2 C2 #2 S1 #3 S2 5 1 73 72 0 -179.338 0.000 0.000 0.000 0.443 O1 S1 #3 C2 #2 H1 32 73 1 5 0 179.845 0.000 0.000 0.000 0.509 O1 S1 #3 C2 #2 H7 32 73 1 5 0 57.752 0.002 0.000 0.000 0.509 H1 C2 #2 S1 #3 S2 5 1 73 72 0 62.098 0.001 0.000 0.000 0.443 S2 S1 #3 C2 #2 H7 72 73 1 5 0 -59.995 0.000 0.000 0.000 0.443 TOTAL TORSION STRAIN ENERGY = 0.0041 OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION 1.632 1.628 3.341 -1.713 0.000 0.004 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 H2 #1 2.798 0.097 0.327 -0.230 0.000 3.368 0.034 H1 #5 O1 #4 3.533 -0.032 0.019 -0.050 0.000 3.368 0.034 S2 #6 H2 #1 3.937 -0.031 0.080 -0.111 0.000 4.182 0.037 S2 #6 H1 #5 3.081 0.733 1.273 -0.541 0.000 4.182 0.037 H7 #7 O1 #4 2.803 0.093 0.320 -0.227 0.000 3.368 0.034 H7 #7 S2 #6 3.069 0.768 1.322 -0.554 0.000 4.182 0.037 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: OH2 ... BR- DIMER 981051422 New Structure Name/Conformational Index: BRMW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Warning: ATOM BR1 #4 (number 4) is unattached OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH BR1 #4 BR- OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 BR1 #4 91 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 BR1 #4 -1.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 BR1 #4 -1.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -13.13210 Bond Stretching 0.15464 Angle Bending 1.23798 Out-of-Plane Bending 0.00000 Stretch-Bend -0.11203 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 4.63270 vdW Attraction -2.05788 Net vdW 2.57481 Electrostatic -16.98751 RMS gradient = 9.86E-03 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 0.981 0.969 0.012 0.078 7.880 O2 #1 H4 #3 70 31 0 0.981 0.969 0.012 0.077 7.880 TOTAL BOND STRAIN ENERGY = 0.1546 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 94.992 103.978 -8.986 1.238 0.658 TOTAL ANGLE STRAIN ENERGY = 1.2380 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 94.992 -8.986 0.012 -0.056 0.210 H4 O2 #1 H3 31 70 31 0 94.992 -8.986 0.012 -0.056 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1120 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -14.413 2.575 4.633 -2.058 -16.988 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS BR1 #4 O2 #1 3.332 2.601 4.429 -1.828 84.436 4.561 0.120 BR1 #4 H3 #2 2.766 -0.013 0.102 -0.115 -50.712 3.043 0.031 BR1 #4 H4 #3 2.766 -0.013 0.102 -0.115 -50.712 3.043 0.031 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CALCIUM +2 CATION PLUS 3 WATERS 981051422 New Structure Name/Conformational Index: CA2PW3 4 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 6 DOMAIN 3 contains atoms 7 to 9 DOMAIN 4 contains atoms 10 to 10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Warning: ATOM CA1 #10 (number 10) is unattached OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH O3 #4 OH2 H6 #5 HOH H5 #6 HOH O4 #7 OH2 H8 #8 HOH H7 #9 HOH CA1 #10 CA+2 OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 O3 #4 70 H6 #5 31 H5 #6 31 O4 #7 70 H8 #8 31 H7 #9 31 CA1 #10 96 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O3 #4 0.000 H6 #5 0.000 H5 #6 0.000 O4 #7 0.000 H8 #8 0.000 H7 #9 0.000 CA1 #10 2.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O3 #4 -0.860 H6 #5 0.430 H5 #6 0.430 O4 #7 -0.860 H8 #8 0.430 H7 #9 0.430 CA1 #10 2.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -129.29119 Bond Stretching 2.18124 Angle Bending 3.73724 Out-of-Plane Bending 0.00000 Stretch-Bend -0.74129 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 50.62530 vdW Attraction -14.30829 Net vdW 36.31702 Electrostatic -170.78539 RMS gradient = 2.60E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 0.995 0.969 0.026 0.364 7.880 O2 #1 H4 #3 70 31 0 0.995 0.969 0.026 0.361 7.880 O3 #4 H6 #5 70 31 0 0.995 0.969 0.026 0.364 7.880 O3 #4 H5 #6 70 31 0 0.995 0.969 0.026 0.365 7.880 O4 #7 H8 #8 70 31 0 0.995 0.969 0.026 0.364 7.880 O4 #7 H7 #9 70 31 0 0.995 0.969 0.026 0.363 7.880 TOTAL BOND STRAIN ENERGY = 2.1812 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 94.964 103.978 -9.014 1.246 0.658 H6 O3 #4 H5 31 70 31 0 94.966 103.978 -9.012 1.245 0.658 H8 O4 #7 H7 31 70 31 0 94.963 103.978 -9.015 1.246 0.658 TOTAL ANGLE STRAIN ENERGY = 3.7372 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 94.964 -9.014 0.026 -0.124 0.210 H4 O2 #1 H3 31 70 31 0 94.964 -9.014 0.026 -0.123 0.210 H6 O3 #4 H5 31 70 31 0 94.966 -9.012 0.026 -0.124 0.210 H5 O3 #4 H6 31 70 31 0 94.966 -9.012 0.026 -0.124 0.210 H8 O4 #7 H7 31 70 31 0 94.963 -9.015 0.026 -0.124 0.210 H7 O4 #7 H8 31 70 31 0 94.963 -9.015 0.026 -0.124 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -0.7413 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -134.468 36.317 50.625 -14.308 -170.785 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O2 #1 3.991 -0.068 0.035 -0.103 60.772 3.757 0.076 O4 #7 O2 #1 3.991 -0.068 0.035 -0.103 60.772 3.757 0.076 O4 #7 O3 #4 3.991 -0.068 0.035 -0.103 60.772 3.757 0.076 CA1 #10 O2 #1 2.304 12.247 16.669 -4.422 -242.596 3.829 0.085 CA1 #10 H3 #2 3.066 -0.034 0.086 -0.120 91.656 3.255 0.041 CA1 #10 H4 #3 3.066 -0.034 0.086 -0.120 91.657 3.255 0.041 CA1 #10 O3 #4 2.304 12.245 16.666 -4.422 -242.591 3.829 0.085 CA1 #10 H6 #5 3.066 -0.034 0.086 -0.120 91.654 3.255 0.041 CA1 #10 H5 #6 3.066 -0.034 0.086 -0.120 91.653 3.255 0.041 CA1 #10 O4 #7 2.304 12.245 16.667 -4.422 -242.593 3.829 0.085 CA1 #10 H8 #8 3.066 -0.034 0.086 -0.120 91.653 3.255 0.041 CA1 #10 H7 #9 3.066 -0.034 0.086 -0.120 91.655 3.255 0.041 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: OH2 ... CL- 981051422 New Structure Name/Conformational Index: CLMW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Warning: ATOM CL1 #4 (number 4) is unattached OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH CL1 #4 CL- OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 CL1 #4 90 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 CL1 #4 -1.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 CL1 #4 -1.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -14.30054 Bond Stretching 0.20560 Angle Bending 1.44997 Out-of-Plane Bending 0.00000 Stretch-Bend -0.13448 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 5.20384 vdW Attraction -2.15207 Net vdW 3.05178 Electrostatic -18.87340 RMS gradient = 1.83E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 0.978 0.969 0.009 0.049 7.880 O2 #1 H4 #3 70 31 0 0.986 0.969 0.017 0.157 7.880 TOTAL BOND STRAIN ENERGY = 0.2056 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 94.275 103.978 -9.703 1.450 0.658 TOTAL ANGLE STRAIN ENERGY = 1.4500 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 94.275 -9.703 0.009 -0.048 0.210 H4 O2 #1 H3 31 70 31 0 94.275 -9.703 0.017 -0.087 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1345 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -15.822 3.052 5.204 -2.152 -18.873 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CL1 #4 O2 #1 3.180 2.998 4.881 -1.884 88.404 4.444 0.108 CL1 #4 H3 #2 2.756 -0.018 0.072 -0.090 -50.888 2.980 0.027 CL1 #4 H4 #3 2.482 0.072 0.250 -0.178 -56.390 2.980 0.027 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: CU+ ... WATER DIMER 981051422 New Structure Name/Conformational Index: CU1PW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Warning: ATOM CU1 #4 (number 4) is unattached OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH CU1 #4 CU+1 OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 CU1 #4 97 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 CU1 #4 1.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 CU1 #4 1.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -23.88920 Bond Stretching 0.23163 Angle Bending 0.45409 Out-of-Plane Bending 0.00000 Stretch-Bend -0.08423 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 8.71436 vdW Attraction -2.66586 Net vdW 6.04850 Electrostatic -30.53919 RMS gradient = 6.41E-03 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 0.983 0.969 0.014 0.116 7.880 O2 #1 H4 #3 70 31 0 0.984 0.969 0.015 0.116 7.880 TOTAL BOND STRAIN ENERGY = 0.2316 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 98.472 103.978 -5.506 0.454 0.658 TOTAL ANGLE STRAIN ENERGY = 0.4541 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 98.472 -5.506 0.014 -0.042 0.210 H4 O2 #1 H3 31 70 31 0 98.472 -5.506 0.015 -0.042 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0842 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -24.491 6.048 8.714 -2.666 -30.539 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS CU1 #4 O2 #1 2.233 6.133 8.663 -2.530 -125.111 3.493 0.071 CU1 #4 H3 #2 2.970 -0.042 0.026 -0.068 47.286 2.845 0.045 CU1 #4 H4 #3 2.970 -0.042 0.026 -0.068 47.286 2.845 0.045 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: COPPER +2 CATION PLUS 3 WATERS 981051422 New Structure Name/Conformational Index: CU2PW3 4 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 6 DOMAIN 3 contains atoms 7 to 9 DOMAIN 4 contains atoms 10 to 10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Warning: ATOM CU1 #10 (number 10) is unattached OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH O3 #4 OH2 H6 #5 HOH H5 #6 HOH O4 #7 OH2 H8 #8 HOH H7 #9 HOH CU1 #10 CU+2 OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 O3 #4 70 H6 #5 31 H5 #6 31 O4 #7 70 H8 #8 31 H7 #9 31 CU1 #10 98 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O3 #4 0.000 H6 #5 0.000 H5 #6 0.000 O4 #7 0.000 H8 #8 0.000 H7 #9 0.000 CU1 #10 2.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O3 #4 -0.860 H6 #5 0.430 H5 #6 0.430 O4 #7 -0.860 H8 #8 0.430 H7 #9 0.430 CU1 #10 2.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -162.18768 Bond Stretching 3.15293 Angle Bending 4.72584 Out-of-Plane Bending 0.00000 Stretch-Bend -1.00402 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 65.75441 vdW Attraction -17.63848 Net vdW 48.11593 Electrostatic -217.17836 RMS gradient = 2.50E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 1.000 0.969 0.031 0.525 7.880 O2 #1 H4 #3 70 31 0 1.000 0.969 0.031 0.525 7.880 O3 #4 H6 #5 70 31 0 1.000 0.969 0.031 0.524 7.880 O3 #4 H5 #6 70 31 0 1.000 0.969 0.031 0.524 7.880 O4 #7 H8 #8 70 31 0 1.000 0.969 0.031 0.528 7.880 O4 #7 H7 #9 70 31 0 1.000 0.969 0.031 0.526 7.880 TOTAL BOND STRAIN ENERGY = 3.1529 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 93.876 103.978 -10.102 1.576 0.658 H6 O3 #4 H5 31 70 31 0 93.883 103.978 -10.095 1.574 0.658 H8 O4 #7 H7 31 70 31 0 93.874 103.978 -10.104 1.576 0.658 TOTAL ANGLE STRAIN ENERGY = 4.7258 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 93.876 -10.102 0.031 -0.167 0.210 H4 O2 #1 H3 31 70 31 0 93.876 -10.102 0.031 -0.167 0.210 H6 O3 #4 H5 31 70 31 0 93.883 -10.095 0.031 -0.167 0.210 H5 O3 #4 H6 31 70 31 0 93.883 -10.095 0.031 -0.167 0.210 H8 O4 #7 H7 31 70 31 0 93.874 -10.104 0.031 -0.168 0.210 H7 O4 #7 H8 31 70 31 0 93.874 -10.104 0.031 -0.168 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -1.0040 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -169.062 48.116 65.754 -17.638 -217.178 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O2 #1 3.490 -0.054 0.192 -0.247 69.372 3.757 0.076 O4 #7 O2 #1 3.490 -0.054 0.192 -0.247 69.373 3.757 0.076 O4 #7 O3 #4 3.490 -0.054 0.192 -0.247 69.372 3.757 0.076 CU1 #10 O2 #1 2.015 16.189 21.585 -5.396 -276.576 3.524 0.075 CU1 #10 H3 #2 2.795 -0.043 0.071 -0.114 100.366 2.897 0.045 CU1 #10 H4 #3 2.795 -0.043 0.071 -0.114 100.365 2.897 0.045 CU1 #10 O3 #4 2.015 16.186 21.582 -5.395 -276.570 3.524 0.075 CU1 #10 H6 #5 2.795 -0.043 0.071 -0.114 100.366 2.897 0.045 CU1 #10 H5 #6 2.795 -0.043 0.071 -0.114 100.365 2.897 0.045 CU1 #10 O4 #7 2.015 16.189 21.585 -5.396 -276.576 3.524 0.075 CU1 #10 H8 #8 2.795 -0.043 0.071 -0.114 100.363 2.897 0.045 CU1 #10 H7 #9 2.795 -0.043 0.071 -0.114 100.363 2.897 0.045 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: IRON+2 CATION PLUS 3 WATERS 981051422 New Structure Name/Conformational Index: FE2PW3 4 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 6 DOMAIN 3 contains atoms 7 to 9 DOMAIN 4 contains atoms 10 to 10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Warning: ATOM FE1 #10 (number 10) is unattached OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH O3 #4 OH2 H6 #5 HOH H5 #6 HOH O4 #7 OH2 H8 #8 HOH H7 #9 HOH FE1 #10 FE+2 OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 O3 #4 70 H6 #5 31 H5 #6 31 O4 #7 70 H8 #8 31 H7 #9 31 FE1 #10 87 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O3 #4 0.000 H6 #5 0.000 H5 #6 0.000 O4 #7 0.000 H8 #8 0.000 H7 #9 0.000 FE1 #10 2.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O3 #4 -0.860 H6 #5 0.430 H5 #6 0.430 O4 #7 -0.860 H8 #8 0.430 H7 #9 0.430 FE1 #10 2.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -156.84604 Bond Stretching 2.97995 Angle Bending 4.56635 Out-of-Plane Bending 0.00000 Stretch-Bend -0.95915 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 63.01954 vdW Attraction -17.09096 Net vdW 45.92858 Electrostatic -209.36177 RMS gradient = 1.85E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 0.999 0.969 0.030 0.495 7.880 O2 #1 H4 #3 70 31 0 0.999 0.969 0.030 0.496 7.880 O3 #4 H6 #5 70 31 0 1.000 0.969 0.031 0.497 7.880 O3 #4 H5 #6 70 31 0 0.999 0.969 0.030 0.496 7.880 O4 #7 H8 #8 70 31 0 1.000 0.969 0.031 0.498 7.880 O4 #7 H7 #9 70 31 0 1.000 0.969 0.031 0.498 7.880 TOTAL BOND STRAIN ENERGY = 2.9799 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 94.045 103.978 -9.933 1.522 0.658 H6 O3 #4 H5 31 70 31 0 94.045 103.978 -9.933 1.522 0.658 H8 O4 #7 H7 31 70 31 0 94.043 103.978 -9.935 1.522 0.658 TOTAL ANGLE STRAIN ENERGY = 4.5663 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 94.045 -9.933 0.030 -0.160 0.210 H4 O2 #1 H3 31 70 31 0 94.045 -9.933 0.030 -0.160 0.210 H6 O3 #4 H5 31 70 31 0 94.045 -9.933 0.031 -0.160 0.210 H5 O3 #4 H6 31 70 31 0 94.045 -9.933 0.030 -0.160 0.210 H8 O4 #7 H7 31 70 31 0 94.043 -9.935 0.031 -0.160 0.210 H7 O4 #7 H8 31 70 31 0 94.043 -9.935 0.031 -0.160 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9591 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -163.433 45.929 63.020 -17.091 -209.362 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O2 #1 3.563 -0.067 0.149 -0.215 67.973 3.757 0.076 O4 #7 O2 #1 3.563 -0.067 0.149 -0.216 67.974 3.757 0.076 O4 #7 O3 #4 3.563 -0.067 0.149 -0.215 67.973 3.757 0.076 FE1 #10 O2 #1 2.057 15.469 20.711 -5.242 -271.051 3.555 0.079 FE1 #10 H3 #2 2.834 -0.042 0.073 -0.115 99.006 2.945 0.045 FE1 #10 H4 #3 2.835 -0.042 0.073 -0.115 99.005 2.945 0.045 FE1 #10 O3 #4 2.057 15.466 20.708 -5.241 -271.045 3.555 0.079 FE1 #10 H6 #5 2.835 -0.042 0.073 -0.115 99.004 2.945 0.045 FE1 #10 H5 #6 2.835 -0.042 0.073 -0.115 99.002 2.945 0.045 FE1 #10 O4 #7 2.057 15.473 20.716 -5.243 -271.060 3.555 0.079 FE1 #10 H8 #8 2.835 -0.042 0.073 -0.115 99.005 2.945 0.045 FE1 #10 H7 #9 2.835 -0.042 0.073 -0.115 99.005 2.945 0.045 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: IRON +3 CATION PLUS 3 WATERS 981051422 New Structure Name/Conformational Index: FE3PW3 4 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 6 DOMAIN 3 contains atoms 7 to 9 DOMAIN 4 contains atoms 10 to 10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Warning: ATOM FE1 #10 (number 10) is unattached OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH O3 #4 OH2 H6 #5 HOH H5 #6 HOH O4 #7 OH2 H8 #8 HOH H7 #9 HOH FE1 #10 FE+3 OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 O3 #4 70 H6 #5 31 H5 #6 31 O4 #7 70 H8 #8 31 H7 #9 31 FE1 #10 88 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O3 #4 0.000 H6 #5 0.000 H5 #6 0.000 O4 #7 0.000 H8 #8 0.000 H7 #9 0.000 FE1 #10 3.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O3 #4 -0.860 H6 #5 0.430 H5 #6 0.430 O4 #7 -0.860 H8 #8 0.430 H7 #9 0.430 FE1 #10 3.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -262.64649 Bond Stretching 8.77867 Angle Bending 10.57948 Out-of-Plane Bending 0.00000 Stretch-Bend -2.52261 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 114.95107 vdW Attraction -28.78775 Net vdW 86.16332 Electrostatic -365.64534 RMS gradient = 2.69E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 1.023 0.969 0.054 1.461 7.880 O2 #1 H4 #3 70 31 0 1.023 0.969 0.054 1.465 7.880 O3 #4 H6 #5 70 31 0 1.023 0.969 0.054 1.460 7.880 O3 #4 H5 #6 70 31 0 1.023 0.969 0.054 1.467 7.880 O4 #7 H8 #8 70 31 0 1.023 0.969 0.054 1.463 7.880 O4 #7 H7 #9 70 31 0 1.023 0.969 0.054 1.463 7.880 TOTAL BOND STRAIN ENERGY = 8.7787 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 89.093 103.978 -14.885 3.528 0.658 H6 O3 #4 H5 31 70 31 0 89.097 103.978 -14.881 3.526 0.658 H8 O4 #7 H7 31 70 31 0 89.099 103.978 -14.879 3.525 0.658 TOTAL ANGLE STRAIN ENERGY = 10.5795 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 89.093 -14.885 0.054 -0.420 0.210 H4 O2 #1 H3 31 70 31 0 89.093 -14.885 0.054 -0.421 0.210 H6 O3 #4 H5 31 70 31 0 89.097 -14.881 0.054 -0.420 0.210 H5 O3 #4 H6 31 70 31 0 89.097 -14.881 0.054 -0.421 0.210 H8 O4 #7 H7 31 70 31 0 89.099 -14.879 0.054 -0.420 0.210 H7 O4 #7 H8 31 70 31 0 89.099 -14.879 0.054 -0.420 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -2.5226 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -279.482 86.163 114.951 -28.788 -365.645 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O2 #1 3.360 -0.010 0.306 -0.316 72.027 3.757 0.076 O4 #7 O2 #1 3.360 -0.010 0.306 -0.316 72.027 3.757 0.076 O4 #7 O3 #4 3.360 -0.010 0.306 -0.316 72.027 3.757 0.076 FE1 #10 O2 #1 1.940 28.791 37.738 -8.947 -430.581 3.617 0.084 FE1 #10 H3 #2 2.763 -0.021 0.141 -0.162 152.273 3.029 0.044 FE1 #10 H4 #3 2.763 -0.021 0.141 -0.162 152.270 3.029 0.044 FE1 #10 O3 #4 1.940 28.785 37.729 -8.945 -430.567 3.617 0.084 FE1 #10 H6 #5 2.763 -0.021 0.141 -0.162 152.269 3.029 0.044 FE1 #10 H5 #6 2.763 -0.021 0.141 -0.162 152.268 3.029 0.044 FE1 #10 O4 #7 1.940 28.778 37.721 -8.943 -430.554 3.617 0.084 FE1 #10 H8 #8 2.763 -0.021 0.141 -0.162 152.267 3.029 0.044 FE1 #10 H7 #9 2.763 -0.021 0.141 -0.162 152.265 3.029 0.044 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: OH2 ... F- DIMER 981051422 New Structure Name/Conformational Index: FMW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Warning: ATOM F1 #4 (number 4) is unattached OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH F1 #4 F- OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 F1 #4 89 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 F1 #4 -1.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 F1 #4 -1.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -20.44875 Bond Stretching 0.62846 Angle Bending 2.51378 Out-of-Plane Bending 0.00000 Stretch-Bend -0.27025 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 8.72269 vdW Attraction -2.75331 Net vdW 5.96938 Electrostatic -29.29011 RMS gradient = 1.78E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 0.976 0.969 0.007 0.026 7.880 O2 #1 H4 #3 70 31 0 1.003 0.969 0.034 0.603 7.880 TOTAL BOND STRAIN ENERGY = 0.6285 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 91.324 103.978 -12.654 2.514 0.658 TOTAL ANGLE STRAIN ENERGY = 2.5138 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 91.324 -12.654 0.007 -0.045 0.210 H4 O2 #1 H3 31 70 31 0 91.324 -12.654 0.034 -0.225 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -0.2703 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -23.321 5.969 8.723 -2.753 -29.290 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS F1 #4 O2 #1 2.653 4.796 6.954 -2.158 105.668 4.027 0.073 F1 #4 H3 #2 2.430 0.001 0.076 -0.075 -57.585 2.738 0.017 F1 #4 H4 #3 1.795 1.173 1.693 -0.520 -77.373 2.738 0.017 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: H3O+ ... WATER DIMER 981051422 New Structure Name/Conformational Index: H3OPW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 7 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH O1 #4 O+ H1 #5 HO+ H2 #6 HO+ H5 #7 HO+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 O1 #4 49 H1 #5 50 H2 #6 50 H5 #7 50 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O1 #4 1.000 H1 #5 0.000 H2 #6 0.000 H5 #7 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O1 #4 -0.702 H1 #5 0.567 H2 #6 0.567 H5 #7 0.567 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -28.28397 Bond Stretching 0.61431 Angle Bending 0.91430 Out-of-Plane Bending 0.00000 Stretch-Bend -0.13740 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 12.95437 vdW Attraction -4.02094 Net vdW 8.93343 Electrostatic -38.60861 RMS gradient = 1.86E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 0.987 0.969 0.018 0.173 7.880 O2 #1 H4 #3 70 31 0 0.986 0.969 0.017 0.150 7.880 O1 #4 H1 #5 49 50 0 1.015 0.991 0.024 0.278 6.812 O1 #4 H2 #6 49 50 0 0.987 0.991 -0.004 0.006 6.812 O1 #4 H5 #7 49 50 0 0.987 0.991 -0.004 0.006 6.812 TOTAL BOND STRAIN ENERGY = 0.6143 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 98.054 103.978 -5.924 0.527 0.658 H1 O1 #4 H2 50 49 50 0 107.386 111.433 -4.047 0.193 0.522 H1 O1 #4 H5 50 49 50 0 107.378 111.433 -4.055 0.193 0.522 H2 O1 #4 H5 50 49 50 0 111.132 111.433 -0.301 0.001 0.522 TOTAL ANGLE STRAIN ENERGY = 0.9143 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 98.054 -5.924 0.018 -0.056 0.210 H4 O2 #1 H3 31 70 31 0 98.054 -5.924 0.017 -0.052 0.210 H1 O1 #4 H2 50 49 50 0 107.386 -4.047 0.024 -0.018 0.072 H2 O1 #4 H1 50 49 50 0 107.386 -4.047 -0.004 0.003 0.072 H1 O1 #4 H5 50 49 50 0 107.378 -4.055 0.024 -0.018 0.072 H5 O1 #4 H1 50 49 50 0 107.378 -4.055 -0.004 0.003 0.072 H2 O1 #4 H5 50 49 50 0 111.132 -0.301 -0.004 0.000 0.072 H5 O1 #4 H2 50 49 50 0 111.132 -0.301 -0.004 0.000 0.072 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1374 OPTIMOL-ANALYZE> # out O U T - O F - P L A N E B E N D I N G WILSON -----------ATOMS----------- --ATOM TYPES-- OUT-OF-PLANE STERIC FORCE I -- J -- K ... L I J K L ANGLE ENERGY CONSTANT -------------------------------------------------------------------------------- H1 O1 H2 H5 #7 50 49 50 50 -56.084 0.000 0.000 H1 O1 H5 H2 #6 50 49 50 50 56.081 0.000 0.000 H2 O1 H5 H1 #5 50 49 50 50 -58.108 0.000 0.000 TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -29.675 8.933 12.954 -4.021 -38.609 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 O2 #1 2.491 5.542 7.947 -2.406 78.899 3.826 0.076 O1 #4 H3 #2 3.185 -0.035 0.047 -0.082 -30.979 3.252 0.036 O1 #4 H4 #3 3.261 -0.036 0.035 -0.070 -30.273 3.252 0.036 H1 #5 O2 #1 1.482 3.454 4.632 -1.179 -105.753 2.548 0.018 H1 #5 H3 #2 2.189 0.051 0.187 -0.137 36.181 2.614 0.022 H1 #5 H4 #3 2.313 0.003 0.099 -0.096 34.287 2.614 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: K+ ... WATER DIMER 981051422 New Structure Name/Conformational Index: KPW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Warning: ATOM K1 #4 (number 4) is unattached OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH K1 #4 K+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 K1 #4 94 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 K1 #4 1.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 K1 #4 1.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -18.26555 Bond Stretching 0.14326 Angle Bending 0.31780 Out-of-Plane Bending 0.00000 Stretch-Bend -0.05541 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 6.33756 vdW Attraction -2.17597 Net vdW 4.16159 Electrostatic -22.83280 RMS gradient = 9.45E-03 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 0.980 0.969 0.011 0.072 7.880 O2 #1 H4 #3 70 31 0 0.980 0.969 0.011 0.072 7.880 TOTAL BOND STRAIN ENERGY = 0.1433 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 99.358 103.978 -4.620 0.318 0.658 TOTAL ANGLE STRAIN ENERGY = 0.3178 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 99.358 -4.620 0.011 -0.028 0.210 H4 O2 #1 H3 31 70 31 0 99.358 -4.620 0.011 -0.028 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0554 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -18.671 4.162 6.338 -2.176 -22.833 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS K1 #4 O2 #1 2.611 4.236 6.270 -2.034 -107.309 3.888 0.078 K1 #4 H3 #2 3.331 -0.037 0.034 -0.071 42.238 3.307 0.037 K1 #4 H4 #3 3.331 -0.037 0.034 -0.071 42.238 3.307 0.037 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: LI+ ... WATER DIMER 981051422 New Structure Name/Conformational Index: LIPW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Warning: ATOM LI1 #4 (number 4) is unattached OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH LI1 #4 LI+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 LI1 #4 92 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 LI1 #4 1.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 LI1 #4 1.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -32.35420 Bond Stretching 0.41618 Angle Bending 0.68331 Out-of-Plane Bending 0.00000 Stretch-Bend -0.13862 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 14.08347 vdW Attraction -3.47297 Net vdW 10.61049 Electrostatic -43.92556 RMS gradient = 2.13E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 0.989 0.969 0.020 0.208 7.880 O2 #1 H4 #3 70 31 0 0.989 0.969 0.020 0.208 7.880 TOTAL BOND STRAIN ENERGY = 0.4162 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 97.251 103.978 -6.727 0.683 0.658 TOTAL ANGLE STRAIN ENERGY = 0.6833 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 97.251 -6.727 0.020 -0.069 0.210 H4 O2 #1 H3 31 70 31 0 97.251 -6.727 0.020 -0.069 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -0.1386 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -33.315 10.610 14.083 -3.473 -43.926 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS LI1 #4 O2 #1 1.827 10.675 14.029 -3.354 -152.140 3.367 0.034 LI1 #4 H3 #2 2.589 -0.032 0.027 -0.060 54.107 2.552 0.033 LI1 #4 H4 #3 2.589 -0.032 0.027 -0.060 54.107 2.552 0.033 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: MAGNESIUM +2 CATION PLUS 3 WATERS 981051422 New Structure Name/Conformational Index: MG2PW3 4 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 6 DOMAIN 3 contains atoms 7 to 9 DOMAIN 4 contains atoms 10 to 10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Warning: ATOM MG1 #10 (number 10) is unattached OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH O3 #4 OH2 H6 #5 HOH H5 #6 HOH O4 #7 OH2 H8 #8 HOH H7 #9 HOH MG1 #10 MG+2 OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 O3 #4 70 H6 #5 31 H5 #6 31 O4 #7 70 H8 #8 31 H7 #9 31 MG1 #10 99 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O3 #4 0.000 H6 #5 0.000 H5 #6 0.000 O4 #7 0.000 H8 #8 0.000 H7 #9 0.000 MG1 #10 2.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O3 #4 -0.860 H6 #5 0.430 H5 #6 0.430 O4 #7 -0.860 H8 #8 0.430 H7 #9 0.430 MG1 #10 2.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -177.29756 Bond Stretching 3.68016 Angle Bending 5.18954 Out-of-Plane Bending 0.00000 Stretch-Bend -1.13789 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 74.50200 vdW Attraction -19.23220 Net vdW 55.26980 Electrostatic -240.29917 RMS gradient = 2.28E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 1.003 0.969 0.034 0.614 7.880 O2 #1 H4 #3 70 31 0 1.003 0.969 0.034 0.612 7.880 O3 #4 H6 #5 70 31 0 1.003 0.969 0.034 0.612 7.880 O3 #4 H5 #6 70 31 0 1.003 0.969 0.034 0.614 7.880 O4 #7 H8 #8 70 31 0 1.003 0.969 0.034 0.615 7.880 O4 #7 H7 #9 70 31 0 1.003 0.969 0.034 0.613 7.880 TOTAL BOND STRAIN ENERGY = 3.6802 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 93.410 103.978 -10.568 1.730 0.658 H6 O3 #4 H5 31 70 31 0 93.409 103.978 -10.569 1.730 0.658 H8 O4 #7 H7 31 70 31 0 93.411 103.978 -10.567 1.729 0.658 TOTAL ANGLE STRAIN ENERGY = 5.1895 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 93.410 -10.568 0.034 -0.190 0.210 H4 O2 #1 H3 31 70 31 0 93.410 -10.568 0.034 -0.189 0.210 H6 O3 #4 H5 31 70 31 0 93.409 -10.569 0.034 -0.189 0.210 H5 O3 #4 H6 31 70 31 0 93.409 -10.569 0.034 -0.190 0.210 H8 O4 #7 H7 31 70 31 0 93.411 -10.567 0.034 -0.190 0.210 H7 O4 #7 H8 31 70 31 0 93.411 -10.567 0.034 -0.190 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -1.1379 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -185.029 55.270 74.502 -19.232 -240.299 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O2 #1 3.295 0.028 0.386 -0.358 73.413 3.757 0.076 O4 #7 O2 #1 3.296 0.028 0.386 -0.358 73.412 3.757 0.076 O4 #7 O3 #4 3.296 0.028 0.386 -0.358 73.412 3.757 0.076 MG1 #10 O2 #1 1.903 18.470 24.292 -5.822 -292.499 3.493 0.060 MG1 #10 H3 #2 2.691 -0.032 0.076 -0.108 104.173 2.845 0.038 MG1 #10 H4 #3 2.691 -0.032 0.076 -0.108 104.173 2.845 0.038 MG1 #10 O3 #4 1.903 18.473 24.296 -5.823 -292.506 3.493 0.060 MG1 #10 H6 #5 2.691 -0.032 0.076 -0.108 104.175 2.845 0.038 MG1 #10 H5 #6 2.691 -0.032 0.076 -0.108 104.174 2.845 0.038 MG1 #10 O4 #7 1.903 18.476 24.300 -5.824 -292.512 3.493 0.060 MG1 #10 H8 #8 2.691 -0.032 0.076 -0.108 104.175 2.845 0.038 MG1 #10 H7 #9 2.691 -0.032 0.076 -0.108 104.176 2.845 0.038 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: NA+ ... WATER DIMER 981051422 New Structure Name/Conformational Index: NAPW 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 4 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Warning: ATOM NA1 #4 (number 4) is unattached OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH NA1 #4 NA+ OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 NA1 #4 93 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 NA1 #4 1.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 NA1 #4 1.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -24.09511 Bond Stretching 0.23816 Angle Bending 0.46328 Out-of-Plane Bending 0.00000 Stretch-Bend -0.08627 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 9.00942 vdW Attraction -2.66520 Net vdW 6.34422 Electrostatic -31.05450 RMS gradient = 2.15E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 0.984 0.969 0.015 0.120 7.880 O2 #1 H4 #3 70 31 0 0.984 0.969 0.015 0.119 7.880 TOTAL BOND STRAIN ENERGY = 0.2382 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 98.418 103.978 -5.560 0.463 0.658 TOTAL ANGLE STRAIN ENERGY = 0.4633 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 98.418 -5.560 0.015 -0.043 0.210 H4 O2 #1 H3 31 70 31 0 98.418 -5.560 0.015 -0.043 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -0.0863 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -24.710 6.344 9.009 -2.665 -31.055 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS NA1 #4 O2 #1 2.212 6.418 8.950 -2.532 -126.229 3.524 0.064 NA1 #4 H3 #2 2.951 -0.037 0.030 -0.066 47.587 2.897 0.037 NA1 #4 H4 #3 2.951 -0.037 0.030 -0.066 47.587 2.897 0.037 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: OH2 ... OH- 981051422 New Structure Name/Conformational Index: OHMW1 2 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 5 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 NO CHARGE INCREMENT CAN BE FOUND FOR THE BOND BETWEEN ATOMS O1 #4 AND H1 #5 (NOTE: THESE ATOMS WERE ASSIGNED MMFF ATOM TYPES OF 35 AND 21, RESPECTIVELY) PARTIAL BCIs WILL BE USED TO ASSIGN A CHARGE OF 0.61 ELECTRONS TO ATOM H1 #5 AND A CHARGE OF THE SAME MAGNITUDE BUT OPPOSITE SIGN TO ATOM O1 #4 OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH O1 #4 OM H1 #5 HOM OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 O1 #4 35 H1 #5 21 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O1 #4 -1.000 H1 #5 0.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O1 #4 -1.113 H1 #5 0.113 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -21.72690 Bond Stretching 0.76540 Angle Bending 2.80587 Out-of-Plane Bending 0.00000 Stretch-Bend -0.31139 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 9.89568 vdW Attraction -3.03240 Net vdW 6.86329 Electrostatic -31.85006 RMS gradient = 1.82E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 1.006 0.969 0.037 0.739 7.880 O2 #1 H4 #3 70 31 0 0.976 0.969 0.007 0.026 7.880 O1 #4 H1 #5 35 21 0 0.979 0.978 0.001 0.000 7.510 TOTAL BOND STRAIN ENERGY = 0.7654 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 90.638 103.978 -13.340 2.806 0.658 TOTAL ANGLE STRAIN ENERGY = 2.8059 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 90.638 -13.340 0.037 -0.264 0.210 H4 O2 #1 H3 31 70 31 0 90.638 -13.340 0.007 -0.048 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -0.3114 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -24.987 6.863 9.896 -3.032 -31.850 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O1 #4 O2 #1 2.635 5.414 7.722 -2.308 118.365 4.074 0.070 O1 #4 H3 #2 1.761 1.474 2.075 -0.601 -87.760 2.768 0.016 O1 #4 H4 #3 2.425 0.006 0.084 -0.078 -64.204 2.768 0.016 H1 #5 H3 #2 2.706 -0.021 0.014 -0.034 5.855 2.614 0.022 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next ******************************************************************************** New Subject Molecule: ZINC +2 CATION PLUS 3 WATERS 981051422 New Structure Name/Conformational Index: ZN2PW3 4 Subject-molecule DOMAINS found DOMAIN 1 contains atoms 1 to 3 DOMAIN 2 contains atoms 4 to 6 DOMAIN 3 contains atoms 7 to 9 DOMAIN 4 contains atoms 10 to 10 ELECTROSTATIC interactions currently use a CONSTANT dielectric model The current INTRA- and INTERmolecular dielectric constants are: 1.000 1.000 Warning: ATOM ZN1 #10 (number 10) is unattached OPTIMOL> # list ENTER A LIST SUBCOMMAND OR "HELP" OPTIMOL-LIST> # symb ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL ATOM NAME SYMBOL O2 #1 OH2 H3 #2 HOH H4 #3 HOH O3 #4 OH2 H6 #5 HOH H5 #6 HOH O4 #7 OH2 H8 #8 HOH H7 #9 HOH ZN1 #10 ZN+2 OPTIMOL-LIST> # ty ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE ATOM NAME TYPE O2 #1 70 H3 #2 31 H4 #3 31 O3 #4 70 H6 #5 31 H5 #6 31 O4 #7 70 H8 #8 31 H7 #9 31 ZN1 #10 95 OPTIMOL-LIST> # fchar ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE ATOM FCHARGE O2 #1 0.000 H3 #2 0.000 H4 #3 0.000 O3 #4 0.000 H6 #5 0.000 H5 #6 0.000 O4 #7 0.000 H8 #8 0.000 H7 #9 0.000 ZN1 #10 2.000 OPTIMOL-LIST> # char ATOM CHARGE ATOM CHARGE ATOM CHARGE ATOM CHARGE O2 #1 -0.860 H3 #2 0.430 H4 #3 0.430 O3 #4 -0.860 H6 #5 0.430 H5 #6 0.430 O4 #7 -0.860 H8 #8 0.430 H7 #9 0.430 ZN1 #10 2.000 OPTIMOL-LIST> # EXITING FROM LIST OPTIMOL> # energy gradient Total ENERGY (Kcal) -158.88980 Bond Stretching 3.04545 Angle Bending 4.62769 Out-of-Plane Bending 0.00000 Stretch-Bend -0.97625 Bond Torsion Rotatable Bonds 0.00000 Ring Bonds 0.00000 Total Torsion 0.00000 Nonbonded vdW Repulsion 64.06245 vdW Attraction -17.30058 Net vdW 46.76186 Electrostatic -212.34855 RMS gradient = 1.71E-02 Kcal/A OPTIMOL> # analyze ENTER AN ANALYZE SUBCOMMAND OR "HELP" OPTIMOL-ANALYZE> # bonds B O N D S T R E T C H I N G ------ATOMNAMES------ ATOM TYPES FF BOND IDEAL STRAIN FORCE I J I J CLASS LENGTH LENGTH DIFF. ENERGY CONSTANT ---------------------------------------------------------------------------------------- O2 #1 H3 #2 70 31 0 1.000 0.969 0.031 0.508 7.880 O2 #1 H4 #3 70 31 0 1.000 0.969 0.031 0.507 7.880 O3 #4 H6 #5 70 31 0 1.000 0.969 0.031 0.509 7.880 O3 #4 H5 #6 70 31 0 1.000 0.969 0.031 0.508 7.880 O4 #7 H8 #8 70 31 0 1.000 0.969 0.031 0.507 7.880 O4 #7 H7 #9 70 31 0 1.000 0.969 0.031 0.506 7.880 TOTAL BOND STRAIN ENERGY = 3.0454 OPTIMOL-ANALYZE> # angles A N G L E B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE IDEAL STRAIN FORCE I J K I J K CLASS ANGLE ANGLE DIFF. ENERGY CONSTANT ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 93.981 103.978 -9.997 1.542 0.658 H6 O3 #4 H5 31 70 31 0 93.979 103.978 -9.999 1.543 0.658 H8 O4 #7 H7 31 70 31 0 93.981 103.978 -9.997 1.542 0.658 TOTAL ANGLE STRAIN ENERGY = 4.6277 OPTIMOL-ANALYZE> # strbnd S T R E T C H B E N D I N G -------ATOMS------- -ATOM TYPES- FF VALENCE DELTA DELTA STRAIN F CON I J K I J K CLASS ANGLE ANGLE R(I,J) ENERGY I-J ------------------------------------------------------------------------------------------------- H3 O2 #1 H4 31 70 31 0 93.981 -9.997 0.031 -0.163 0.210 H4 O2 #1 H3 31 70 31 0 93.981 -9.997 0.031 -0.163 0.210 H6 O3 #4 H5 31 70 31 0 93.979 -9.999 0.031 -0.163 0.210 H5 O3 #4 H6 31 70 31 0 93.979 -9.999 0.031 -0.163 0.210 H8 O4 #7 H7 31 70 31 0 93.981 -9.997 0.031 -0.163 0.210 H7 O4 #7 H8 31 70 31 0 93.981 -9.997 0.031 -0.162 0.210 TOTAL STRETCH-BEND STRAIN ENERGY = -0.9762 OPTIMOL-ANALYZE> # out TOTAL OUT-OF-PLANE STRAIN ENERGY = 0.0000 OPTIMOL-ANALYZE> # torsion OPTIMOL-ANALYZE> # b-intra Enter VDW REPULSION threshold for close contacts (= 1 Kcal): # .01 TOTAL VDWAALS REP ATTR ELECTRO TORSION -165.587 46.762 64.062 -17.301 -212.349 0.000 SIGNIFICANT NONBONDED INTERACTIONS: ATOM PAIR R VDW EREP EATTR EQ R* EPS O3 #4 O2 #1 3.535 -0.063 0.164 -0.227 68.510 3.757 0.076 O4 #7 O2 #1 3.535 -0.063 0.164 -0.227 68.510 3.757 0.076 O4 #7 O3 #4 3.535 -0.063 0.164 -0.227 68.510 3.757 0.076 ZN1 #10 O2 #1 2.041 15.743 21.044 -5.301 -273.168 3.543 0.078 ZN1 #10 H3 #2 2.819 -0.043 0.072 -0.115 99.528 2.926 0.045 ZN1 #10 H4 #3 2.819 -0.043 0.072 -0.115 99.528 2.926 0.045 ZN1 #10 O3 #4 2.041 15.744 21.046 -5.301 -273.172 3.543 0.078 ZN1 #10 H6 #5 2.819 -0.043 0.072 -0.115 99.528 2.926 0.045 ZN1 #10 H5 #6 2.819 -0.043 0.072 -0.115 99.528 2.926 0.045 ZN1 #10 O4 #7 2.041 15.745 21.046 -5.301 -273.173 3.543 0.078 ZN1 #10 H8 #8 2.819 -0.043 0.072 -0.115 99.530 2.926 0.045 ZN1 #10 H7 #9 2.819 -0.043 0.072 -0.115 99.530 2.926 0.045 OPTIMOL-ANALYZE> # EXITING FROM ANALYZE OPTIMOL> # recycle OPTIMOL> # read next --- End of FFD-format input file reached ---